From e958b58fd4f4350c2cf56d53a8acedfec8eba2c7 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Mon, 2 Oct 2023 14:03:51 -0700
Subject: [PATCH 001/407] remove unnecessary pkgs

---
 .github/workflows/github_actions.yml | 12 ++++++++++++
 1 file changed, 12 insertions(+)

diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
index 9a7f25c494..de46019a46 100644
--- a/.github/workflows/github_actions.yml
+++ b/.github/workflows/github_actions.yml
@@ -384,6 +384,18 @@ jobs:
         USE_OPENMP:  ${{ matrix.use_openmp }}
     continue-on-error: ${{ matrix.experimental }}
     steps:
+    - name: pkg cleanup
+      run: |
+        df -h
+        sudo apt-get purge -y azure-cli || true
+        sudo apt-get purge -y google-cloud-cli azure-cli microsoft-edge-stable dotnet-sdk-7.0 dotnet-sdk-6.0 google-chrome-stable firefox
+        sudo apt-get purge -y temurin-17-jdk temurin-11-jdk hhvm temurin-8-jdk
+        sudo apt-get purge -y llvm-12-dev llvm-11-dev llvm-10-dev
+        sudo apt-get purge -y libgl1-mesa-dri
+        sudo apt-get -y clean
+        sudo apt-get autoremove -y 
+        dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -n
+        df -h
       - name: Checkout code
         uses: actions/checkout@v4
         with:

From cdbc777220a2e37bffa8f9dfb004273c2f2235a0 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Mon, 2 Oct 2023 14:04:50 -0700
Subject: [PATCH 002/407] remove unnecessary pkgs

---
 .github/workflows/github_actions.yml | 24 ++++++++++++------------
 1 file changed, 12 insertions(+), 12 deletions(-)

diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
index de46019a46..7642752f5e 100644
--- a/.github/workflows/github_actions.yml
+++ b/.github/workflows/github_actions.yml
@@ -384,18 +384,18 @@ jobs:
         USE_OPENMP:  ${{ matrix.use_openmp }}
     continue-on-error: ${{ matrix.experimental }}
     steps:
-    - name: pkg cleanup
-      run: |
-        df -h
-        sudo apt-get purge -y azure-cli || true
-        sudo apt-get purge -y google-cloud-cli azure-cli microsoft-edge-stable dotnet-sdk-7.0 dotnet-sdk-6.0 google-chrome-stable firefox
-        sudo apt-get purge -y temurin-17-jdk temurin-11-jdk hhvm temurin-8-jdk
-        sudo apt-get purge -y llvm-12-dev llvm-11-dev llvm-10-dev
-        sudo apt-get purge -y libgl1-mesa-dri
-        sudo apt-get -y clean
-        sudo apt-get autoremove -y 
-        dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -n
-        df -h
+      - name: pkg cleanup
+        run: |
+          df -h
+          sudo apt-get purge -y azure-cli || true
+          sudo apt-get purge -y google-cloud-cli azure-cli microsoft-edge-stable dotnet-sdk-7.0 dotnet-sdk-6.0 google-chrome-stable firefox
+          sudo apt-get purge -y temurin-17-jdk temurin-11-jdk hhvm temurin-8-jdk
+          sudo apt-get purge -y llvm-12-dev llvm-11-dev llvm-10-dev
+          sudo apt-get purge -y libgl1-mesa-dri
+          sudo apt-get -y clean
+          sudo apt-get autoremove -y 
+          dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -n
+          df -h
       - name: Checkout code
         uses: actions/checkout@v4
         with:

From 93a73f11d26ca23911b62046614febd69729b0de Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Mon, 2 Oct 2023 16:33:08 -0700
Subject: [PATCH 003/407] remove unnecessary pkgs

---
 .github/workflows/github_actions.yml | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
index 7642752f5e..6b99a09578 100644
--- a/.github/workflows/github_actions.yml
+++ b/.github/workflows/github_actions.yml
@@ -387,6 +387,7 @@ jobs:
       - name: pkg cleanup
         run: |
           df -h
+          if [[ $(uname -s) == "Linux" ]]; then
           sudo apt-get purge -y azure-cli || true
           sudo apt-get purge -y google-cloud-cli azure-cli microsoft-edge-stable dotnet-sdk-7.0 dotnet-sdk-6.0 google-chrome-stable firefox
           sudo apt-get purge -y temurin-17-jdk temurin-11-jdk hhvm temurin-8-jdk
@@ -396,6 +397,7 @@ jobs:
           sudo apt-get autoremove -y 
           dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -n
           df -h
+          fi
       - name: Checkout code
         uses: actions/checkout@v4
         with:

From 358b1b65c6f0956db1ecaa0873af3d3a786a723e Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 3 Oct 2023 10:37:46 -0700
Subject: [PATCH 004/407] remove unnecessary pkgs

---
 .github/workflows/github_actions.yml | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
index 6b99a09578..230e8adc3a 100644
--- a/.github/workflows/github_actions.yml
+++ b/.github/workflows/github_actions.yml
@@ -389,7 +389,7 @@ jobs:
           df -h
           if [[ $(uname -s) == "Linux" ]]; then
           sudo apt-get purge -y azure-cli || true
-          sudo apt-get purge -y google-cloud-cli azure-cli microsoft-edge-stable dotnet-sdk-7.0 dotnet-sdk-6.0 google-chrome-stable firefox
+          sudo apt-get purge -y google-cloud-cli microsoft-edge-stable dotnet-sdk-7.0 dotnet-sdk-6.0 google-chrome-stable firefox
           sudo apt-get purge -y temurin-17-jdk temurin-11-jdk hhvm temurin-8-jdk
           sudo apt-get purge -y llvm-12-dev llvm-11-dev llvm-10-dev
           sudo apt-get purge -y libgl1-mesa-dri
@@ -398,6 +398,7 @@ jobs:
           dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -n
           df -h
           fi
+        shell: bash
       - name: Checkout code
         uses: actions/checkout@v4
         with:

From 5677f1605b632a76e2aa9c22323e9dd1d585c3d6 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 3 Oct 2023 13:45:49 -0700
Subject: [PATCH 005/407] remove unnecessary pkgs

---
 .github/workflows/github_actions.yml | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
index 230e8adc3a..a08ae4754c 100644
--- a/.github/workflows/github_actions.yml
+++ b/.github/workflows/github_actions.yml
@@ -387,10 +387,12 @@ jobs:
       - name: pkg cleanup
         run: |
           df -h
+          dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -n
           if [[ $(uname -s) == "Linux" ]]; then
           sudo apt-get purge -y azure-cli || true
           sudo apt-get purge -y google-cloud-cli microsoft-edge-stable dotnet-sdk-7.0 dotnet-sdk-6.0 google-chrome-stable firefox
-          sudo apt-get purge -y temurin-17-jdk temurin-11-jdk hhvm temurin-8-jdk
+          sudo apt-get purge -y temurin-17-jdk temurin-11-jdk temurin-8-jdk
+          sudo apt-get purge -y  hhvm || true
           sudo apt-get purge -y llvm-12-dev llvm-11-dev llvm-10-dev
           sudo apt-get purge -y libgl1-mesa-dri
           sudo apt-get -y clean

From c8b7cff604729ec49aa4e26f85973f622216065c Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 3 Oct 2023 13:47:14 -0700
Subject: [PATCH 006/407] remove unnecessary pkgs

---
 .github/workflows/github_actions.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
index a08ae4754c..c1f75e3a43 100644
--- a/.github/workflows/github_actions.yml
+++ b/.github/workflows/github_actions.yml
@@ -387,8 +387,8 @@ jobs:
       - name: pkg cleanup
         run: |
           df -h
-          dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -n
           if [[ $(uname -s) == "Linux" ]]; then
+          dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -n
           sudo apt-get purge -y azure-cli || true
           sudo apt-get purge -y google-cloud-cli microsoft-edge-stable dotnet-sdk-7.0 dotnet-sdk-6.0 google-chrome-stable firefox
           sudo apt-get purge -y temurin-17-jdk temurin-11-jdk temurin-8-jdk

From 1959f2fbd3d987183b5152653b2a44c86c7120fc Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 3 Oct 2023 14:17:49 -0700
Subject: [PATCH 007/407] remove unnecessary pkgs

---
 .github/workflows/github_actions.yml | 8 +++++++-
 1 file changed, 7 insertions(+), 1 deletion(-)

diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
index c1f75e3a43..47bb032cf2 100644
--- a/.github/workflows/github_actions.yml
+++ b/.github/workflows/github_actions.yml
@@ -388,13 +388,19 @@ jobs:
         run: |
           df -h
           if [[ $(uname -s) == "Linux" ]]; then
+          ubuntu_ver=$(cat /etc/os-release | grep VERSION_ID |cut -d \" -f 2)
           dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -n
           sudo apt-get purge -y azure-cli || true
           sudo apt-get purge -y google-cloud-cli microsoft-edge-stable dotnet-sdk-7.0 dotnet-sdk-6.0 google-chrome-stable firefox
           sudo apt-get purge -y temurin-17-jdk temurin-11-jdk temurin-8-jdk
-          sudo apt-get purge -y  hhvm || true
+          if [[ $ubuntu_ver == "20.04" ]]; then
           sudo apt-get purge -y llvm-12-dev llvm-11-dev llvm-10-dev
+          sudo apt-get purge -y hhvm
           sudo apt-get purge -y libgl1-mesa-dri
+          fi
+          if [[ $ubuntu_ver == "22.04" ]]; then
+          sudo apt-get purge -y llvm-13-dev llvm-14-dev llvm-15-dev
+          fi
           sudo apt-get -y clean
           sudo apt-get autoremove -y 
           dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -n

From be6104323192eef922ccaf608b07f06d7e51cf30 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 4 Oct 2023 11:02:28 -0700
Subject: [PATCH 008/407] 7.2.1 release notes [ci skip]

---
 release.notes.7.2.1.md | 42 ++++++++++++++++++++++++++++++++++++++++++
 1 file changed, 42 insertions(+)
 create mode 100644 release.notes.7.2.1.md

diff --git a/release.notes.7.2.1.md b/release.notes.7.2.1.md
new file mode 100644
index 0000000000..2fb7afbf56
--- /dev/null
+++ b/release.notes.7.2.1.md
@@ -0,0 +1,42 @@
+NWChem Version 7.2.1 Release Notes
+
+NWChem is now available on Github at
+https://github.com/nwchemgit/nwchem
+
+User Manual available from the NWChem website
+https://nwchemgit.github.io
+
+NWChem 7.2.1 is released as open-source under the ECL 2.0 license.
+
+NWChem 7.2.1 will be released with the latest Global Arrays Toolkit (v5.8.2).
+
+The  7.2.1 release is a maintenance release containing fixes/enhancements for the NWChem 7.2.0 tree
+
+NEW FUNCTIONALITY 
+
+   N/A
+   
+
+BUG FIXES/ENHANCEMENTS
+
+    * fix compilation for Cray compilers
+
+    * fixes for macOS Xcode 15
+
+    * fixes for Intel OneAPI 2023 releases
+
+    * memory fixes for ARMCI_NETWORK=MPI-PR https://github.com/GlobalArrays/ga/pull/310
+
+GITHUB ISSUES ADDRESSED
+
+   https://github.com/nwchemgit/nwchem/issues/768
+   https://github.com/nwchemgit/nwchem/issues/775
+   https://github.com/nwchemgit/nwchem/issues/776
+   https://github.com/nwchemgit/nwchem/issues/788
+   https://github.com/nwchemgit/nwchem/issues/796
+   https://github.com/nwchemgit/nwchem/issues/801
+   https://github.com/nwchemgit/nwchem/issues/804
+   https://github.com/nwchemgit/nwchem/issues/817
+   https://github.com/nwchemgit/nwchem/issues/828
+   https://github.com/nwchemgit/nwchem/issues/829
+   

From 22834b62cb688298952876d03dee48fd975bf50d Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Edoardo=20Apr=C3=A0?= <edoardo.apra@gmail.com>
Date: Wed, 4 Oct 2023 11:15:01 -0700
Subject: [PATCH 009/407] updates [ci skip]

---
 release.notes.7.2.1.md | 25 ++++++++++++++-----------
 1 file changed, 14 insertions(+), 11 deletions(-)

diff --git a/release.notes.7.2.1.md b/release.notes.7.2.1.md
index 2fb7afbf56..f80988a168 100644
--- a/release.notes.7.2.1.md
+++ b/release.notes.7.2.1.md
@@ -1,4 +1,5 @@
 NWChem Version 7.2.1 Release Notes
+==================================
 
 NWChem is now available on Github at
 https://github.com/nwchemgit/nwchem
@@ -12,12 +13,14 @@ NWChem 7.2.1 will be released with the latest Global Arrays Toolkit (v5.8.2).
 
 The  7.2.1 release is a maintenance release containing fixes/enhancements for the NWChem 7.2.0 tree
 
-NEW FUNCTIONALITY 
+NEW FUNCTIONALITY
+-----
 
    N/A
    
 
 BUG FIXES/ENHANCEMENTS
+-----
 
     * fix compilation for Cray compilers
 
@@ -28,15 +31,15 @@ BUG FIXES/ENHANCEMENTS
     * memory fixes for ARMCI_NETWORK=MPI-PR https://github.com/GlobalArrays/ga/pull/310
 
 GITHUB ISSUES ADDRESSED
+----
 
-   https://github.com/nwchemgit/nwchem/issues/768
-   https://github.com/nwchemgit/nwchem/issues/775
-   https://github.com/nwchemgit/nwchem/issues/776
-   https://github.com/nwchemgit/nwchem/issues/788
-   https://github.com/nwchemgit/nwchem/issues/796
-   https://github.com/nwchemgit/nwchem/issues/801
-   https://github.com/nwchemgit/nwchem/issues/804
-   https://github.com/nwchemgit/nwchem/issues/817
-   https://github.com/nwchemgit/nwchem/issues/828
-   https://github.com/nwchemgit/nwchem/issues/829
+   * [Shifter Image Parallelization Issues](https://github.com/nwchemgit/nwchem/issues/775)
+   * [Custom dielectric constant is ignored in COSMO calculations](https://github.com/nwchemgit/nwchem/issues/776)
+   * [NMR hyperfine coupling when wavefunction is closed-shell](https://github.com/nwchemgit/nwchem/issues/788)
+   * [Triplet CDSpectrum calculations failing](https://github.com/nwchemgit/nwchem/issues/796)
+   * [7.2.0 fails computing gradients of bare ECPs](https://github.com/nwchemgit/nwchem/issues/801)
+   * [SegV when USE_INTERNALBLAS=1 for version 7.2.0](https://github.com/nwchemgit/nwchem/issues/804)
+   * [Undefined symbol "ycnrm2"](https://github.com/nwchemgit/nwchem/issues/817)
+   * [Wrong symmetry assignments in TDDFT](https://github.com/nwchemgit/nwchem/issues/828)
+   * [GW might lead to incorrect results when symmetry is on](https://github.com/nwchemgit/nwchem/issues/829)
    

From 5ba378708e1adbe3c600aacade2548b58f459e04 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Edoardo=20Apr=C3=A0?= <edoardo.apra@gmail.com>
Date: Wed, 4 Oct 2023 11:17:07 -0700
Subject: [PATCH 010/407] Update release.notes.7.2.1.md [ci skip]

---
 release.notes.7.2.1.md | 1 +
 1 file changed, 1 insertion(+)

diff --git a/release.notes.7.2.1.md b/release.notes.7.2.1.md
index f80988a168..4d0181ef26 100644
--- a/release.notes.7.2.1.md
+++ b/release.notes.7.2.1.md
@@ -42,4 +42,5 @@ GITHUB ISSUES ADDRESSED
    * [Undefined symbol "ycnrm2"](https://github.com/nwchemgit/nwchem/issues/817)
    * [Wrong symmetry assignments in TDDFT](https://github.com/nwchemgit/nwchem/issues/828)
    * [GW might lead to incorrect results when symmetry is on](https://github.com/nwchemgit/nwchem/issues/829)
+   * [ch5n_nbo QA test fails](https://github.com/nwchemgit/nwchem/issues/864)
    

From 577aed0a7285be4dd12f3fb2125f24fd5703e597 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Edoardo=20Apr=C3=A0?= <edoardo.apra@gmail.com>
Date: Wed, 4 Oct 2023 11:17:59 -0700
Subject: [PATCH 011/407] Update release.notes.7.2.1.md [ci skip]

---
 release.notes.7.2.1.md | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/release.notes.7.2.1.md b/release.notes.7.2.1.md
index 4d0181ef26..0f64004079 100644
--- a/release.notes.7.2.1.md
+++ b/release.notes.7.2.1.md
@@ -22,13 +22,13 @@ NEW FUNCTIONALITY
 BUG FIXES/ENHANCEMENTS
 -----
 
-    * fix compilation for Cray compilers
+* fix compilation for Cray compilers
 
-    * fixes for macOS Xcode 15
+* fixes for macOS Xcode 15
 
-    * fixes for Intel OneAPI 2023 releases
+* fixes for Intel OneAPI 2023 releases
 
-    * memory fixes for ARMCI_NETWORK=MPI-PR https://github.com/GlobalArrays/ga/pull/310
+* memory fixes for ARMCI_NETWORK=MPI-PR https://github.com/GlobalArrays/ga/pull/310
 
 GITHUB ISSUES ADDRESSED
 ----

From caba4aaabf33a0bf1a30f58aa43b2fd83de27a2f Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 4 Oct 2023 11:41:12 -0700
Subject: [PATCH 012/407] pkg cleanup [ci skip]

---
 .../git.nwchem/github_actions_selfhosted.txt  | 23 +++++++++++++++++++
 1 file changed, 23 insertions(+)

diff --git a/contrib/git.nwchem/github_actions_selfhosted.txt b/contrib/git.nwchem/github_actions_selfhosted.txt
index 6550a3caa6..cd01233787 100644
--- a/contrib/git.nwchem/github_actions_selfhosted.txt
+++ b/contrib/git.nwchem/github_actions_selfhosted.txt
@@ -116,6 +116,29 @@ jobs:
         USE_OPENMP:  ${{ matrix.use_openmp }}
     continue-on-error: ${{ matrix.experimental }}
     steps:
+      - name: pkg cleanup
+        run: |
+          df -h
+          if [[ $(uname -s) == "Linux" ]]; then
+          ubuntu_ver=$(cat /etc/os-release | grep VERSION_ID |cut -d \" -f 2)
+          dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -n
+          sudo apt-get purge -y azure-cli || true
+          sudo apt-get purge -y google-cloud-cli microsoft-edge-stable dotnet-sdk-7.0 dotnet-sdk-6.0 google-chrome-stable firefox
+          sudo apt-get purge -y temurin-17-jdk temurin-11-jdk temurin-8-jdk
+          if [[ $ubuntu_ver == "20.04" ]]; then
+          sudo apt-get purge -y llvm-12-dev llvm-11-dev llvm-10-dev
+          sudo apt-get purge -y hhvm
+          sudo apt-get purge -y libgl1-mesa-dri
+          fi
+          if [[ $ubuntu_ver == "22.04" ]]; then
+          sudo apt-get purge -y llvm-13-dev llvm-14-dev llvm-15-dev
+          fi
+          sudo apt-get -y clean
+          sudo apt-get autoremove -y 
+          dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -n
+          df -h
+          fi
+        shell: bash
       - name: Checkout code
         uses: actions/checkout@v3
         with:

From 4ef42a7b86dee34335dfa76f4feadf255fd24080 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 4 Oct 2023 12:37:07 -0700
Subject: [PATCH 013/407] pkg cleanup [ci skip]

---
 contrib/git.nwchem/github_actions_tahoma.txt | 23 ++++++++++++++++++++
 1 file changed, 23 insertions(+)

diff --git a/contrib/git.nwchem/github_actions_tahoma.txt b/contrib/git.nwchem/github_actions_tahoma.txt
index fc4d223d74..5e9adbd5fc 100644
--- a/contrib/git.nwchem/github_actions_tahoma.txt
+++ b/contrib/git.nwchem/github_actions_tahoma.txt
@@ -41,6 +41,29 @@ jobs:
         MPIRUN_NPOPT: -n
         NWCHEM_EXECUTABLE: "singularity exec /big_scratch/nwchems.img nwchem "
     steps:
+      - name: pkg cleanup
+        run: |
+          df -h
+          if [[ $(uname -s) == "Linux" ]]; then
+          ubuntu_ver=$(cat /etc/os-release | grep VERSION_ID |cut -d \" -f 2)
+          dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -n
+          sudo apt-get purge -y azure-cli || true
+          sudo apt-get purge -y google-cloud-cli microsoft-edge-stable dotnet-sdk-7.0 dotnet-sdk-6.0 google-chrome-stable firefox
+          sudo apt-get purge -y temurin-17-jdk temurin-11-jdk temurin-8-jdk
+          if [[ $ubuntu_ver == "20.04" ]]; then
+          sudo apt-get purge -y llvm-12-dev llvm-11-dev llvm-10-dev
+          sudo apt-get purge -y hhvm
+          sudo apt-get purge -y libgl1-mesa-dri
+          fi
+          if [[ $ubuntu_ver == "22.04" ]]; then
+          sudo apt-get purge -y llvm-13-dev llvm-14-dev llvm-15-dev
+          fi
+          sudo apt-get -y clean
+          sudo apt-get autoremove -y 
+          dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -n
+          df -h
+          fi
+        shell: bash
       - name: nwchem version tag
         run: |
           if [[ ${{ matrix.branch }} ==  master ]]; then

From d53adcf47986851832cb11c22e481d2e88b0c819 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Edoardo=20Apr=C3=A0?= <edoardo.apra@gmail.com>
Date: Thu, 5 Oct 2023 10:32:31 -0700
Subject: [PATCH 014/407] release 7.2.1 [ci skip]

---
 README.md | 15 ++++++++-------
 1 file changed, 8 insertions(+), 7 deletions(-)

diff --git a/README.md b/README.md
index efbdea2d84..37055f4898 100644
--- a/README.md
+++ b/README.md
@@ -9,6 +9,7 @@
 [![Github Downloads Release 7.0.0](https://img.shields.io/github/downloads/nwchemgit/nwchem/v7.0.0-release/total.svg)](https://github.com/nwchemgit/nwchem/releases/tag/v7.0.0-release)
 [![Github Downloads Release 7.0.2](https://img.shields.io/github/downloads/nwchemgit/nwchem/v7.0.2-release/total.svg)](https://github.com/nwchemgit/nwchem/releases/tag/v7.0.2-release)
 [![Github Downloads Release 7.2.0](https://img.shields.io/github/downloads/nwchemgit/nwchem/v7.2.0-release/total.svg)](https://github.com/nwchemgit/nwchem/releases/tag/v7.2.0-release)
+[![Github Downloads Release 7.2.1](https://img.shields.io/github/downloads/nwchemgit/nwchem/v7.2.1-release/total.svg)](https://github.com/nwchemgit/nwchem/releases/tag/v7.2.0-release)
 
 [![All Releases tags](https://img.shields.io/github/release/nwchemgit/nwchem/all.svg)](https://github.com/nwchemgit/nwchem/releases)  
 [![EMSL](https://rawgit.com/nwchemgit/nwchem/master/contrib/git.nwchem/emsl_logo2.svg)](https://www.emsl.pnl.gov)
@@ -26,19 +27,19 @@ Source download instructions
 
 git clone https://github.com/nwchemgit/nwchem.git
 
-* 7.2.0 Release
+* 7.2.1 Release
 
-git clone  -b release-7-2-0 https://github.com/nwchemgit/nwchem.git nwchem-7.2.0
+git clone  -b hotfix/release-7-2-0 https://github.com/nwchemgit/nwchem.git nwchem-7.2.1
 
-### Release 7.2.0
+### Release 7.2.1
 
 Release files available at the page  
-https://github.com/nwchemgit/nwchem/releases/tag/v7.2.0-release  
+https://github.com/nwchemgit/nwchem/releases/tag/v7.2.1-release    
 Tar files for download:  
-https://github.com/nwchemgit/nwchem/releases/download/v7.2.0-release/nwchem-7.2.0-release.revision-d0d141fd-srconly.2023-03-10.tar.bz2  
-https://github.com/nwchemgit/nwchem/releases/download/v7.2.0-release/nwchem-7.2.0-release.revision-d0d141fd-nonsrconly.2023-03-10.tar.bz2  
+https://github.com/nwchemgit/nwchem/releases/download/v7.2.1-release/nwchem-7.2.1-release.revision-487f8b94-srconly.2023-10-04.tar.bz2  
+https://github.com/nwchemgit/nwchem/releases/download/v7.2.1-release/nwchem-7.2.1-release.revision-487f8b94-nonsrconly.2023-10-04.tar.bz2  
 Release notes available at  
-https://raw.githubusercontent.com/nwchemgit/nwchem/v7.2.0-release/release.notes.7.2.0
+https://github.com/nwchemgit/nwchem/blob/master/release.notes.7.2.1.md  
 
 ### Documentation
 https://nwchemgit.github.io

From aa682c33a7e74e34fdd1641b43beeafa092ba18e Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Edoardo=20Apr=C3=A0?= <edoardo.apra@gmail.com>
Date: Thu, 5 Oct 2023 10:33:49 -0700
Subject: [PATCH 015/407] Update README.md [ci skip]

---
 README.md | 10 +++++-----
 1 file changed, 5 insertions(+), 5 deletions(-)

diff --git a/README.md b/README.md
index 37055f4898..f884420c07 100644
--- a/README.md
+++ b/README.md
@@ -21,16 +21,16 @@ located at the Pacific Northwest National Laboratory (PNNL) in Washington State
 
 ### Scalable computational chemistry tools
 
-Source download instructions
+Source download instructions for developers
 
 * Master
-
+```
 git clone https://github.com/nwchemgit/nwchem.git
-
+```
 * 7.2.1 Release
-
+```
 git clone  -b hotfix/release-7-2-0 https://github.com/nwchemgit/nwchem.git nwchem-7.2.1
-
+```
 ### Release 7.2.1
 
 Release files available at the page  

From cebeaaef292a375e31c0c375f5bc6e577c740b2d Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 4 Oct 2023 17:22:50 -0700
Subject: [PATCH 016/407] commented out dbg printout

---
 src/mp2_grad/mp2_grad_doit.F | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/mp2_grad/mp2_grad_doit.F b/src/mp2_grad/mp2_grad_doit.F
index 7e8d8242ca..78cd71e330 100644
--- a/src/mp2_grad/mp2_grad_doit.F
+++ b/src/mp2_grad/mp2_grad_doit.F
@@ -142,7 +142,7 @@ c
       call util_file_name('kh',.true.,.true.,fnamek)
       if(rtdb_get(rtdb,'mp2:scratchdisk',mt_dbl,1,avail_file)) then
          avail_file=avail_file*1024d0*128d0
-         write(0,*) ' #avail ',avail_file
+cdbg         write(0,*) ' #avail ',avail_file
       else
          avail_file=util_scratch_dir_avail_for_me()*128.0d0
       endif

From e6c0dd27b8d0094b3646cbafd45ef7b77e9ff02b Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 5 Oct 2023 17:30:11 -0700
Subject: [PATCH 017/407] xcode 15 fix

---
 src/libext/elpa/build_elpa.sh | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/src/libext/elpa/build_elpa.sh b/src/libext/elpa/build_elpa.sh
index 4afe690da0..8da50d01c8 100755
--- a/src/libext/elpa/build_elpa.sh
+++ b/src/libext/elpa/build_elpa.sh
@@ -135,6 +135,9 @@ if [[ ! -z "$MKLROOT"   ]] ; then
 	SCALAPACK_FCFLAGS+=" -I${MKLROOT}/include/intel64/lp64"
     fi
 fi
+# take care of xcode 15 quirks
+source ${NWCHEM_TOP}/src/config/fix_xcode15.sh
+
 if [[  -z "$MPICH_FC"   ]] ; then
     export MPICH_FC="$FC"
 fi

From 666b6b4c6268ea014d76ff230ef1cab455abd659 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Mon, 9 Oct 2023 15:27:11 -0700
Subject: [PATCH 018/407] fix print lines for python3

---
 QA/tests/pyqa3/pyqa3.nw | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/QA/tests/pyqa3/pyqa3.nw b/QA/tests/pyqa3/pyqa3.nw
index b79eb21208..020e6782f8 100644
--- a/QA/tests/pyqa3/pyqa3.nw
+++ b/QA/tests/pyqa3/pyqa3.nw
@@ -13,10 +13,10 @@ end
 
 python
 print ("value check:")
-print ("INT     = "), INT
-print ("DBL     = "), DBL
-print ("CHAR    = "), CHAR
-print ("LOGICAL = "), LOGICAL
+print ("INT     = ", INT)
+print ("DBL     = ", DBL)
+print ("CHAR    = ", CHAR)
+print ("LOGICAL = ", LOGICAL)
 
 rtdb_put("test_int2", 22)
 print (' Done 1')

From 48fac057df694267c2422adc2b394a0ac0815c02 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Mon, 9 Oct 2023 17:16:54 -0700
Subject: [PATCH 019/407] fix wrap_rtdb_put(...,CHAR) for python3

---
 src/python/nwchem_wrap.c | 13 ++++++++++---
 1 file changed, 10 insertions(+), 3 deletions(-)

diff --git a/src/python/nwchem_wrap.c b/src/python/nwchem_wrap.c
index 30a4428756..4aac5ea9b6 100644
--- a/src/python/nwchem_wrap.c
+++ b/src/python/nwchem_wrap.c
@@ -199,9 +199,12 @@ static int check_type(PyObject *obj)
 char *Parse_String(PyObject *arg)
 {
   char *out;
-  PyObject *ascii_string;
   if (PyUnicode_Check(arg)) {
-    ascii_string = PyUnicode_AsASCIIString(arg);
+    PyObject* ascii_string = PyUnicode_AsASCIIString(arg);
+    if (NULL == ascii_string ) {
+      PyErr_SetString(PyExc_TypeError, "PyUnicode_AsASCIIString failed");
+    return NULL;
+    }
     out = PyBytes_AsString(ascii_string);
     Py_DECREF(ascii_string);
   } else if (PyBytes_Check(arg)) {
@@ -294,7 +297,6 @@ static PyObject *wrap_rtdb_put(PyObject *self, PyObject *args)
     void *array = 0;
     PyObject *obj, *option_obj;
 
-    name = Parse_String(PyTuple_GetItem(args, 0));
     obj = PyTuple_GetItem(args, 1);
 
     if (PyList_Check(obj)) 
@@ -405,6 +407,7 @@ static PyObject *wrap_rtdb_put(PyObject *self, PyObject *args)
       break;
     }
     
+    name = Parse_String(PyTuple_GetItem(args, 0));
     if (!(rtdb_put(rtdb_handle, name, ma_type, list_len, array))) {
       PyErr_SetString(NwchemError, "rtdb_put failed");
       if ((ma_type != MT_CHAR) && array) free(array);
@@ -1838,6 +1841,10 @@ void initnwchem()
 #endif
   if (module == NULL)
     INITERROR;
+
+  NwchemError = PyErr_NewException("nwchem.NwchemError", NULL, NULL);
+  PyModule_AddObject(module, "NwchemError", NwchemError);
+
   struct module_state *st = GETSTATE(module);
   st->error = PyErr_NewException("nwchem.error", NULL, NULL);
   if (st->error == NULL) {

From a2547f7ac83c2457d994e95121f82ecad83e13c0 Mon Sep 17 00:00:00 2001
From: Jeff Hammond <jeff.science@gmail.com>
Date: Thu, 5 Oct 2023 21:10:32 +0300
Subject: [PATCH 020/407] this works

---
 src/tce/ccsd/GNUmakefile    |  3 ++-
 src/tce/ccsd/ccsd_kernels.F | 35 +++++++++++++++++++++++++++++------
 src/tce/ccsd/ccsd_t2.F      |  1 +
 src/tce/ccsd/ccsd_t2_8.F    | 33 +++++++++++++++------------------
 4 files changed, 47 insertions(+), 25 deletions(-)

diff --git a/src/tce/ccsd/GNUmakefile b/src/tce/ccsd/GNUmakefile
index 5a0c2edb7f..b8c7d8b093 100644
--- a/src/tce/ccsd/GNUmakefile
+++ b/src/tce/ccsd/GNUmakefile
@@ -19,7 +19,8 @@ USES_BLAS = ccsd_e.F ccsd_t1.F ccsd_t2.F cc2_t1.F cc2_t2.F \
 LIB_DEFINES = -DDEBUG_PRINT
 
 # This replaces 3*TCE_SORT4+DGEMM with 6D loops (ccsd_kernels.F).
-#LIB_DEFINES += -DUSE_LOOPS_NOT_DGEMM
+LIB_DEFINES += -DUSE_LOOPS_NOT_DGEMM
+LID_DEFINES +=-DUSE_F90_ALLOCATABLE
 
 #
 # Possible #defines
diff --git a/src/tce/ccsd/ccsd_kernels.F b/src/tce/ccsd/ccsd_kernels.F
index 0fea703fa1..5db21302a9 100644
--- a/src/tce/ccsd/ccsd_kernels.F
+++ b/src/tce/ccsd/ccsd_kernels.F
@@ -66,12 +66,13 @@
       subroutine t2_p8_x(h1d,h2d,p3d,p4d,p5d,p6d,
      1                   t2sub,v2sub,r2sub,factor)
       IMPLICIT NONE
-      integer h1d,h2d,p3d,p4d,p5d,p6d
-      integer h1,h2,p3,p4,p5,p6
-      double precision t2sub(h2d,h1d,p6d,p5d)
-      double precision v2sub(p6d,p5d,p4d,p3d)
-      double precision r2sub(h2d,h1d,p4d,p3d)
-      double precision factor
+      integer, intent(in) :: h1d,h2d,p3d,p4d,p5d,p6d
+      double precision, intent(in) :: factor
+#if 0
+      double precision, intent(in) :: t2sub(h2d,h1d,p6d,p5d)
+      double precision, intent(in) :: v2sub(p6d,p5d,p4d,p3d)
+      double precision, intent(inout) :: r2sub(h2d,h1d,p4d,p3d)
+      integer :: h1,h2,p3,p4,p5,p6
       do p3=1,p3d
       do p4=1,p4d
       do h1=1,h1d
@@ -86,5 +87,27 @@
       enddo
       enddo
       enddo
+#elif 0
+      double precision, intent(in) :: t2sub(h2d*h1d,p6d*p5d)
+      double precision, intent(in) :: v2sub(p6d*p5d,p4d*p3d)
+      double precision, intent(inout) :: r2sub(h2d*h1d,p4d*p3d)
+      integer :: p34, h12, p56
+      do p34=1,p3d*p4d
+      do h12=1,h1d*h2d
+      do p56=1,p5d*p6d
+       r2sub(h12,p34) = r2sub(h12,p34)
+     & + factor*t2sub(h12,p56)*v2sub(p56,p34)
+      enddo
+      enddo
+      enddo
+#else
+      ! lda = h2d*h1d
+      ! ldb = p6d*p5d
+      ! ldc = h2d*h1d
+      double precision, intent(in) :: t2sub(h2d*h1d,p6d*p5d)
+      double precision, intent(in) :: v2sub(p6d*p5d,p4d*p3d)
+      double precision, intent(inout) :: r2sub(h2d*h1d,p4d*p3d)
+      r2sub = r2sub + factor * matmul(t2sub,v2sub)
+#endif
       return
       end
diff --git a/src/tce/ccsd/ccsd_t2.F b/src/tce/ccsd/ccsd_t2.F
index 774b614377..45548e1e31 100644
--- a/src/tce/ccsd/ccsd_t2.F
+++ b/src/tce/ccsd/ccsd_t2.F
@@ -302,6 +302,7 @@ c
      1                  ccsd_t2_8_alg)) then
         ccsd_t2_8_alg = 2
       endif
+        !print*,'ccsd_t2_8_alg=',ccsd_t2_8_alg
       if (ccsd_t2_8_alg.eq.1) then
         CALL ccsd_t2_8(d_t2,k_t2_offset,d_v2,k_v2_offset,
      1                 d_i0,k_i0_offset)
diff --git a/src/tce/ccsd/ccsd_t2_8.F b/src/tce/ccsd/ccsd_t2_8.F
index 4aa10195eb..b87dd59456 100644
--- a/src/tce/ccsd/ccsd_t2_8.F
+++ b/src/tce/ccsd/ccsd_t2_8.F
@@ -196,21 +196,14 @@ C     i0 ( p3 p4 h1 h2 )_vt + = 1/2 * Sum ( p5 p6 ) * t ( p5 p6 h1 h2 )_t * v (
       INTEGER p3b_2,p4b_2,p5b_2,p6b_2
       INTEGER dima,dimb,dimc,dim_common,dima_sort,dimb_sort
 #ifdef USE_F90_ALLOCATABLE
-      double precision, allocatable :: f_a(:)
-      double precision, allocatable :: f_b(:)
-      double precision, allocatable :: f_c(:)
-      double precision, allocatable :: f_t(:)
+      double precision, allocatable :: f_a(:), f_b(:), f_c(:), f_t(:)
 #ifdef USE_FASTMEM
       !dec$ attributes fastmem :: f_a,f_b,f_c,f_t
 #endif
-      integer :: e_a,e_b,e_c,e_t
 #else
-      integer k_a, l_a
-      integer k_b, l_b
-      integer k_c, l_c
-      integer k_t, l_t
-      integer e_a,e_b,e_c,e_t
+      integer :: k_a, l_a, k_b, l_b, k_c, l_c, k_t, l_t
 #endif
+      integer :: e_a,e_b,e_c,e_t
       double precision alpha
       integer p5b_in,p6b_in
       INTEGER NXTASK
@@ -223,6 +216,10 @@ C     i0 ( p3 p4 h1 h2 )_vt + = 1/2 * Sum ( p5 p6 ) * t ( p5 p6 h1 h2 )_t * v (
       dimpppp = maxp*maxp*maxp*maxp
       dimtemp = max(dimpppp,dimhhpp)
 
+      e_a=0
+      e_b=0
+      e_c=0
+      e_t=0
 #ifdef USE_F90_ALLOCATABLE
       allocate(f_a(1:dimhhpp),stat=e_a)
       allocate(f_b(1:dimpppp),stat=e_b)
@@ -231,18 +228,11 @@ C     i0 ( p3 p4 h1 h2 )_vt + = 1/2 * Sum ( p5 p6 ) * t ( p5 p6 h1 h2 )_t * v (
       allocate(f_t(1:dimtemp),stat=e_t)
 # endif
 #else
-      e_a=0
       if(.not.MA_PUSH_GET(mt_dbl,dimhhpp,"a",l_a,k_a)) e_a=-1
-      e_b=0
       if(.not.MA_PUSH_GET(mt_dbl,dimpppp,"b",l_b,k_b)) e_b=-1
-      e_c=0
       if(.not.MA_PUSH_GET(mt_dbl,dimhhpp,"c",l_c,k_c)) e_c=-1
 # ifndef USE_LOOPS_NOT_DGEMM
-      e_t=0
       if(.not.MA_PUSH_GET(mt_dbl,dimtemp,"t",l_t,k_t)) e_t=-1
-# else
-      dimtemp=-12345
-      e_t=.false.
 # endif
 #endif
       if (e_a.ne.0) call errquit("MA a",dimhhpp,MA_ERR)
@@ -343,7 +333,9 @@ C     i0 ( p3 p4 h1 h2 )_vt + = 1/2 * Sum ( p5 p6 ) * t ( p5 p6 h1 h2 )_t * v (
                     alpha = 2.0d0
                    end if
 #ifdef USE_LOOPS_NOT_DGEMM
-                   call t2_p8(int_mb(k_range+h1b-1),
+                    print*,'hi'
+#if 1
+                   call t2_p8_x(int_mb(k_range+h1b-1),
      &                        int_mb(k_range+h2b-1),
      &                        int_mb(k_range+p3b-1),
      &                        int_mb(k_range+p4b-1),
@@ -351,6 +343,11 @@ C     i0 ( p3 p4 h1 h2 )_vt + = 1/2 * Sum ( p5 p6 ) * t ( p5 p6 h1 h2 )_t * v (
      &                        int_mb(k_range+p6b-1),
      &                        f_a,f_b,f_c,
      &                        0.5d0*alpha)
+#else
+                   CALL DGEMM('T','N',dima_sort,dimb_sort,dim_common,
+     &                  alpha,f_a,dim_common,f_b,
+     &                  dim_common,1.0d0,f_c,dima_sort)
+#endif
 #else
                    CALL DGEMM('T','N',dima_sort,dimb_sort,dim_common,
      &                  alpha,f_a,dim_common,f_b,

From 0824723b5dcc45b5b00690e811eaf5c1b5e1ad3e Mon Sep 17 00:00:00 2001
From: Jeff Hammond <jeff.science@gmail.com>
Date: Thu, 5 Oct 2023 21:14:55 +0300
Subject: [PATCH 021/407] add DGEMM version too

---
 src/tce/ccsd/ccsd_kernels.F | 10 ++++++++++
 1 file changed, 10 insertions(+)

diff --git a/src/tce/ccsd/ccsd_kernels.F b/src/tce/ccsd/ccsd_kernels.F
index 5db21302a9..93ed476403 100644
--- a/src/tce/ccsd/ccsd_kernels.F
+++ b/src/tce/ccsd/ccsd_kernels.F
@@ -104,10 +104,20 @@
       ! lda = h2d*h1d
       ! ldb = p6d*p5d
       ! ldc = h2d*h1d
+      ! m = h2d*h1d
+      ! n = p4d*p3d
+      ! k = p6d*p5d
       double precision, intent(in) :: t2sub(h2d*h1d,p6d*p5d)
       double precision, intent(in) :: v2sub(p6d*p5d,p4d*p3d)
       double precision, intent(inout) :: r2sub(h2d*h1d,p4d*p3d)
+#if 0
       r2sub = r2sub + factor * matmul(t2sub,v2sub)
+#else
+      call DGEMM('n','n',h2d*h1d,p4d*p3d,p6d*p5d,
+     &           factor,t2sub,h2d*h1d,
+     &                  v2sub,p6d*p5d,
+     &           1.0d0, r2sub,h2d*h1d)
+#endif
 #endif
       return
       end

From 253a00ff7ec5bb00bbd9812ce61a1c20a739d1d5 Mon Sep 17 00:00:00 2001
From: Jeff Hammond <jeff.science@gmail.com>
Date: Thu, 5 Oct 2023 21:22:27 +0300
Subject: [PATCH 022/407] straight DGEMM works

---
 src/tce/ccsd/ccsd_t2_8.F | 17 ++++++++++++-----
 1 file changed, 12 insertions(+), 5 deletions(-)

diff --git a/src/tce/ccsd/ccsd_t2_8.F b/src/tce/ccsd/ccsd_t2_8.F
index b87dd59456..b189210fb5 100644
--- a/src/tce/ccsd/ccsd_t2_8.F
+++ b/src/tce/ccsd/ccsd_t2_8.F
@@ -333,8 +333,8 @@ C     i0 ( p3 p4 h1 h2 )_vt + = 1/2 * Sum ( p5 p6 ) * t ( p5 p6 h1 h2 )_t * v (
                     alpha = 2.0d0
                    end if
 #ifdef USE_LOOPS_NOT_DGEMM
-                    print*,'hi'
-#if 1
+                    !print*,'hi'
+#if 0
                    call t2_p8_x(int_mb(k_range+h1b-1),
      &                        int_mb(k_range+h2b-1),
      &                        int_mb(k_range+p3b-1),
@@ -344,9 +344,16 @@ C     i0 ( p3 p4 h1 h2 )_vt + = 1/2 * Sum ( p5 p6 ) * t ( p5 p6 h1 h2 )_t * v (
      &                        f_a,f_b,f_c,
      &                        0.5d0*alpha)
 #else
-                   CALL DGEMM('T','N',dima_sort,dimb_sort,dim_common,
-     &                  alpha,f_a,dim_common,f_b,
-     &                  dim_common,1.0d0,f_c,dima_sort)
+                   block
+                     integer :: h21d, p43d, p65d
+                     h21d = int_mb(k_range+h1b-1)*int_mb(k_range+h2b-1)
+                     p43d = int_mb(k_range+p3b-1)*int_mb(k_range+p4b-1)
+                     p65d = int_mb(k_range+p5b-1)*int_mb(k_range+p6b-1)
+                     call DGEMM('n','n',h21d,p43d,p65d,
+     &                           0.5d0*alpha,f_a,h21d,
+     &                                       f_b,p65d,
+     &                           1.0d0,      f_c,h21d)
+                   end block
 #endif
 #else
                    CALL DGEMM('T','N',dima_sort,dimb_sort,dim_common,

From b56e279aa6c8a04cf2d5bed3b3c2e8b8cb127962 Mon Sep 17 00:00:00 2001
From: Jeff Hammond <jeff.science@gmail.com>
Date: Fri, 6 Oct 2023 15:29:22 +0300
Subject: [PATCH 023/407] remove the loops - DGEMM will always be better

---
 src/tce/ccsd/ccsd_kernels.F | 122 ++++++------------------------------
 1 file changed, 19 insertions(+), 103 deletions(-)

diff --git a/src/tce/ccsd/ccsd_kernels.F b/src/tce/ccsd/ccsd_kernels.F
index 93ed476403..14d9e32a73 100644
--- a/src/tce/ccsd/ccsd_kernels.F
+++ b/src/tce/ccsd/ccsd_kernels.F
@@ -1,112 +1,12 @@
 !
 ! Reference implementation written by Karol Kowalski
+! Loops fully converted to DGEMM later.
 !
       subroutine t2_p8(h1d,h2d,p3d,p4d,p5d,p6d,
      1                 t2sub,v2sub,r2sub,factor)
-      IMPLICIT NONE
-      integer h1d,h2d,p3d,p4d,p5d,p6d
-      integer h1,h2,p3,p4,p5,p6
-      double precision t2sub(h2d,h1d,p6d,p5d)
-      double precision v2sub(p6d,p5d,p4d,p3d)
-      double precision r2sub(h2d,h1d,p4d,p3d)
-      double precision factor
-      if ((p5d.lt.8).or.(p6d.lt.8)) then
-!$omp  parallel do collapse(2)
-!$omp& default(shared) schedule(static)
-!$omp& private(h1,h2,p3,p4,p5,p6)
-        do p3=1,p3d
-        do p4=1,p4d
-        do h1=1,h1d
-        do h2=1,h2d
-        do p5=1,p5d
-!$omp simd
-        do p6=1,p6d
-         r2sub(h2,h1,p4,p3)=r2sub(h2,h1,p4,p3)
-     &   + factor*t2sub(h2,h1,p6,p5)*v2sub(p6,p5,p4,p3)
-        enddo
-!$omp end simd
-        enddo
-        enddo
-        enddo
-        enddo
-        enddo
-!$omp end parallel do
-!
-! All dims are at least 8, so more SIMD optimizations allowed.
-!
-      else ! inner loops at least 8
-!$omp  parallel do collapse(2)
-!$omp& default(shared) schedule(static)
-!$omp& private(h1,h2,p3,p4,p5,p6)
-        do p3=1,p3d
-        do p4=1,p4d
-        do h1=1,h1d
-        do h2=1,h2d
-!dir$ loop count min(8), max(80), avg(32)
-!dec$ unroll_and_jam = 8
-        do p5=1,p5d
-!dir$ loop count min(8), max(80), avg(32)
-!dec$ unroll_and_jam = 8
-!$omp simd
-        do p6=1,p6d
-         r2sub(h2,h1,p4,p3)=r2sub(h2,h1,p4,p3)
-     &   + factor*t2sub(h2,h1,p6,p5)*v2sub(p6,p5,p4,p3)
-      enddo
-!$omp end simd
-        enddo
-        enddo
-        enddo
-        enddo
-        enddo
-!$omp end parallel do
-      endif ! inner loops at least 8
-      return
-      end
-
-      subroutine t2_p8_x(h1d,h2d,p3d,p4d,p5d,p6d,
-     1                   t2sub,v2sub,r2sub,factor)
       IMPLICIT NONE
       integer, intent(in) :: h1d,h2d,p3d,p4d,p5d,p6d
       double precision, intent(in) :: factor
-#if 0
-      double precision, intent(in) :: t2sub(h2d,h1d,p6d,p5d)
-      double precision, intent(in) :: v2sub(p6d,p5d,p4d,p3d)
-      double precision, intent(inout) :: r2sub(h2d,h1d,p4d,p3d)
-      integer :: h1,h2,p3,p4,p5,p6
-      do p3=1,p3d
-      do p4=1,p4d
-      do h1=1,h1d
-      do h2=1,h2d
-      do p5=1,p5d
-      do p6=1,p6d
-       r2sub(h2,h1,p4,p3)=r2sub(h2,h1,p4,p3)
-     & + factor*t2sub(h2,h1,p6,p5)*v2sub(p6,p5,p4,p3)
-      enddo
-      enddo
-      enddo
-      enddo
-      enddo
-      enddo
-#elif 0
-      double precision, intent(in) :: t2sub(h2d*h1d,p6d*p5d)
-      double precision, intent(in) :: v2sub(p6d*p5d,p4d*p3d)
-      double precision, intent(inout) :: r2sub(h2d*h1d,p4d*p3d)
-      integer :: p34, h12, p56
-      do p34=1,p3d*p4d
-      do h12=1,h1d*h2d
-      do p56=1,p5d*p6d
-       r2sub(h12,p34) = r2sub(h12,p34)
-     & + factor*t2sub(h12,p56)*v2sub(p56,p34)
-      enddo
-      enddo
-      enddo
-#else
-      ! lda = h2d*h1d
-      ! ldb = p6d*p5d
-      ! ldc = h2d*h1d
-      ! m = h2d*h1d
-      ! n = p4d*p3d
-      ! k = p6d*p5d
       double precision, intent(in) :: t2sub(h2d*h1d,p6d*p5d)
       double precision, intent(in) :: v2sub(p6d*p5d,p4d*p3d)
       double precision, intent(inout) :: r2sub(h2d*h1d,p4d*p3d)
@@ -118,6 +18,22 @@
      &                  v2sub,p6d*p5d,
      &           1.0d0, r2sub,h2d*h1d)
 #endif
-#endif
-      return
+      end
+
+      subroutine t2_p8_x(h1d,h2d,p3d,p4d,p5d,p6d,
+     1                   t2sub,v2sub,r2sub,factor)
+      IMPLICIT NONE
+      integer, intent(in) :: h1d,h2d,p3d,p4d,p5d,p6d
+      double precision, intent(in) :: factor
+      double precision, intent(in) :: t2sub(h2d*h1d,p6d*p5d)
+      double precision, intent(in) :: v2sub(p6d*p5d,p4d*p3d)
+      double precision, intent(inout) :: r2sub(h2d*h1d,p4d*p3d)
+#if 0
+      r2sub = r2sub + factor * matmul(t2sub,v2sub)
+#else
+      call DGEMM('n','n',h2d*h1d,p4d*p3d,p6d*p5d,
+     &           factor,t2sub,h2d*h1d,
+     &                  v2sub,p6d*p5d,
+     &           1.0d0, r2sub,h2d*h1d)
+#endif
       end

From 4e8305e81a6c9985d5dde3dafae124f0578126a1 Mon Sep 17 00:00:00 2001
From: Jeff Hammond <jeff.science@gmail.com>
Date: Fri, 6 Oct 2023 15:40:40 +0300
Subject: [PATCH 024/407] removing loops

---
 src/tce/ccsd/GNUmakefile |   3 +-
 src/tce/ccsd/ccsd_t2_8.F | 181 +++++++--------------------------------
 2 files changed, 31 insertions(+), 153 deletions(-)

diff --git a/src/tce/ccsd/GNUmakefile b/src/tce/ccsd/GNUmakefile
index b8c7d8b093..5a0c2edb7f 100644
--- a/src/tce/ccsd/GNUmakefile
+++ b/src/tce/ccsd/GNUmakefile
@@ -19,8 +19,7 @@ USES_BLAS = ccsd_e.F ccsd_t1.F ccsd_t2.F cc2_t1.F cc2_t2.F \
 LIB_DEFINES = -DDEBUG_PRINT
 
 # This replaces 3*TCE_SORT4+DGEMM with 6D loops (ccsd_kernels.F).
-LIB_DEFINES += -DUSE_LOOPS_NOT_DGEMM
-LID_DEFINES +=-DUSE_F90_ALLOCATABLE
+#LIB_DEFINES += -DUSE_LOOPS_NOT_DGEMM
 
 #
 # Possible #defines
diff --git a/src/tce/ccsd/ccsd_t2_8.F b/src/tce/ccsd/ccsd_t2_8.F
index b189210fb5..8acd5c2d17 100644
--- a/src/tce/ccsd/ccsd_t2_8.F
+++ b/src/tce/ccsd/ccsd_t2_8.F
@@ -195,15 +195,16 @@ C     i0 ( p3 p4 h1 h2 )_vt + = 1/2 * Sum ( p5 p6 ) * t ( p5 p6 h1 h2 )_t * v (
       INTEGER p5b_1,p6b_1,h1b_1,h2b_1
       INTEGER p3b_2,p4b_2,p5b_2,p6b_2
       INTEGER dima,dimb,dimc,dim_common,dima_sort,dimb_sort
+      integer :: h21d, p43d, p65d
 #ifdef USE_F90_ALLOCATABLE
-      double precision, allocatable :: f_a(:), f_b(:), f_c(:), f_t(:)
+      double precision, allocatable :: f_a(:), f_b(:), f_c(:)
 #ifdef USE_FASTMEM
-      !dec$ attributes fastmem :: f_a,f_b,f_c,f_t
+      !dec$ attributes fastmem :: f_a,f_b,f_c
 #endif
 #else
-      integer :: k_a, l_a, k_b, l_b, k_c, l_c, k_t, l_t
+      integer :: k_a, l_a, k_b, l_b, k_c, l_c
 #endif
-      integer :: e_a,e_b,e_c,e_t
+      integer :: e_a,e_b,e_c
       double precision alpha
       integer p5b_in,p6b_in
       INTEGER NXTASK
@@ -219,26 +220,18 @@ C     i0 ( p3 p4 h1 h2 )_vt + = 1/2 * Sum ( p5 p6 ) * t ( p5 p6 h1 h2 )_t * v (
       e_a=0
       e_b=0
       e_c=0
-      e_t=0
 #ifdef USE_F90_ALLOCATABLE
       allocate(f_a(1:dimhhpp),stat=e_a)
       allocate(f_b(1:dimpppp),stat=e_b)
       allocate(f_c(1:dimhhpp),stat=e_c)
-# ifndef USE_LOOPS_NOT_DGEMM
-      allocate(f_t(1:dimtemp),stat=e_t)
-# endif
 #else
       if(.not.MA_PUSH_GET(mt_dbl,dimhhpp,"a",l_a,k_a)) e_a=-1
       if(.not.MA_PUSH_GET(mt_dbl,dimpppp,"b",l_b,k_b)) e_b=-1
       if(.not.MA_PUSH_GET(mt_dbl,dimhhpp,"c",l_c,k_c)) e_c=-1
-# ifndef USE_LOOPS_NOT_DGEMM
-      if(.not.MA_PUSH_GET(mt_dbl,dimtemp,"t",l_t,k_t)) e_t=-1
-# endif
 #endif
       if (e_a.ne.0) call errquit("MA a",dimhhpp,MA_ERR)
       if (e_b.ne.0) call errquit("MA b",dimpppp,MA_ERR)
       if (e_c.ne.0) call errquit("MA c",dimhhpp,MA_ERR)
-      if (e_t.ne.0) call errquit("MA t",dimtemp,MA_ERR)
       DO p3b = noab+1,noab+nvab
        DO p4b = p3b,noab+nvab
         DO h1b = 1,noab
@@ -264,10 +257,10 @@ C     i0 ( p3 p4 h1 h2 )_vt + = 1/2 * Sum ( p5 p6 ) * t ( p5 p6 h1 h2 )_t * v (
               DO p5b = noab+1,noab+nvab
                DO p6b = p5b,noab+nvab
 #else
-      DO p5b_in =ga_nodeid(),ga_nodeid()+nvab-1
-         p5b=mod(p5b_in,nvab)+noab+1
-         DO p6b_in=ga_nodeid(),ga_nodeid()+nvab+noab-p5b
-            p6b=mod(p6b_in,noab+nvab-p5b+1)+p5b
+              DO p5b_in =ga_nodeid(),ga_nodeid()+nvab-1
+                p5b=mod(p5b_in,nvab)+noab+1
+                DO p6b_in=ga_nodeid(),ga_nodeid()+nvab+noab-p5b
+                 p6b=mod(p6b_in,noab+nvab-p5b+1)+p5b
 #endif
                 IF (int_mb(k_spin+p5b-1)+int_mb(k_spin+p6b-1) .eq.
      &              int_mb(k_spin+h1b-1)+int_mb(k_spin+h2b-1)) THEN
@@ -283,106 +276,51 @@ C     i0 ( p3 p4 h1 h2 )_vt + = 1/2 * Sum ( p5 p6 ) * t ( p5 p6 h1 h2 )_t * v (
                   dima = dim_common * dima_sort
                   dimb = dim_common * dimb_sort
                   IF ((dima .gt. 0) .and. (dimb .gt. 0)) THEN
-#ifdef USE_LOOPS_NOT_DGEMM
                    CALL GET_HASH_BLOCK(d_a,f_a,dima,
      &                  int_mb(k_a_offset),(h2b_1-1+noab*(h1b_1-1+noab*
      &                  (p6b_1-noab-1+nvab*(p5b_1-noab-1)))))
-#else
-                   CALL GET_HASH_BLOCK(d_a,f_t,dima,
-     &                  int_mb(k_a_offset),(h2b_1-1+noab*(h1b_1-1+noab*
-     &                  (p6b_1-noab-1+nvab*(p5b_1-noab-1)))))
-                   CALL TCE_SORT_4(f_t,f_a,
-     &                  int_mb(k_range+p5b-1),int_mb(k_range+p6b-1),
-     &                  int_mb(k_range+h1b-1),int_mb(k_range+h2b-1),
-     &                  4,3,2,1,1.0d0)
-#endif
                    if(.not.intorb) then
-#ifdef USE_LOOPS_NOT_DGEMM
                     CALL GET_HASH_BLOCK(d_b,f_b,dimb,
      &                   int_mb(k_b_offset),(p6b_2-1+(noab+nvab)*
      &                   (p5b_2-1+(noab+nvab)*(p4b_2-1+(noab+nvab)*
      &                   (p3b_2-1)))))
-#else
-                    CALL GET_HASH_BLOCK(d_b,f_t,dimb,
-     &                   int_mb(k_b_offset),(p6b_2-1+(noab+nvab)*
-     &                   (p5b_2-1+(noab+nvab)*(p4b_2-1+(noab+nvab)*
-     &                   (p3b_2-1)))))
-#endif
                    else
-#ifdef USE_LOOPS_NOT_DGEMM
                     CALL GET_HASH_BLOCK_I(d_b,f_b,dimb,
      &                   int_mb(k_b_offset),(p6b_2-1+(noab+nvab)*
      &                   (p5b_2-1+(noab+nvab)*(p4b_2-1+(noab+nvab)*
      &                   (p3b_2-1)))),p6b_2,p5b_2,p4b_2,p3b_2)
-#else
-                    CALL GET_HASH_BLOCK_I(d_b,f_t,dimb,
-     &                   int_mb(k_b_offset),(p6b_2-1+(noab+nvab)*
-     &                   (p5b_2-1+(noab+nvab)*(p4b_2-1+(noab+nvab)*
-     &                   (p3b_2-1)))),p6b_2,p5b_2,p4b_2,p3b_2)
-#endif
                    end if
-#ifndef USE_LOOPS_NOT_DGEMM
-                   CALL TCE_SORT_4(f_t,f_b,
-     &                  int_mb(k_range+p3b-1),int_mb(k_range+p4b-1),
-     &                  int_mb(k_range+p5b-1),int_mb(k_range+p6b-1),
-     &                  2,1,4,3,1.0d0)
-#endif
                    if (p5b .eq. p6b) then
                     alpha = 1.0d0
                    else
                     alpha = 2.0d0
                    end if
-#ifdef USE_LOOPS_NOT_DGEMM
-                    !print*,'hi'
-#if 0
-                   call t2_p8_x(int_mb(k_range+h1b-1),
-     &                        int_mb(k_range+h2b-1),
-     &                        int_mb(k_range+p3b-1),
-     &                        int_mb(k_range+p4b-1),
-     &                        int_mb(k_range+p5b-1),
-     &                        int_mb(k_range+p6b-1),
-     &                        f_a,f_b,f_c,
-     &                        0.5d0*alpha)
-#else
-                   block
-                     integer :: h21d, p43d, p65d
-                     h21d = int_mb(k_range+h1b-1)*int_mb(k_range+h2b-1)
-                     p43d = int_mb(k_range+p3b-1)*int_mb(k_range+p4b-1)
-                     p65d = int_mb(k_range+p5b-1)*int_mb(k_range+p6b-1)
-                     call DGEMM('n','n',h21d,p43d,p65d,
-     &                           0.5d0*alpha,f_a,h21d,
-     &                                       f_b,p65d,
-     &                           1.0d0,      f_c,h21d)
-                   end block
-#endif
-#else
-                   CALL DGEMM('T','N',dima_sort,dimb_sort,dim_common,
-     &                  alpha,f_a,dim_common,f_b,
-     &                  dim_common,1.0d0,f_c,dima_sort)
-#endif
+                   h21d = int_mb(k_range+h1b-1)*int_mb(k_range+h2b-1)
+                   p43d = int_mb(k_range+p3b-1)*int_mb(k_range+p4b-1)
+                   p65d = int_mb(k_range+p5b-1)*int_mb(k_range+p6b-1)
+                   call DGEMM('n','n',h21d,p43d,p65d,
+     &                         0.5d0*alpha,f_a,h21d,
+     &                                     f_b,p65d,
+     &                         1.0d0,      f_c,h21d)
                   END IF
                  END IF
                 END IF
                END DO
               END DO
-#ifdef USE_LOOPS_NOT_DGEMM
               CALL ADD_HASH_BLOCK(d_c,f_c,dimc,
      &             int_mb(k_c_offset),(h2b-1+noab*(h1b-1+noab*
      &             (p4b-noab-1+nvab*(p3b-noab-1)))))
-#else
-              CALL TCE_SORT_4(f_c,f_t,
-     &             int_mb(k_range+p4b-1),int_mb(k_range+p3b-1),
-     &             int_mb(k_range+h2b-1),int_mb(k_range+h1b-1),
-     &             2,1,4,3,0.5d0)
-              CALL ADD_HASH_BLOCK(d_c,f_t,dimc,
-     &             int_mb(k_c_offset),(h2b-1+noab*(h1b-1+noab*
-     &             (p4b-noab-1+nvab*(p3b-noab-1)))))
-#endif
 #else 
-celse// USE_F90_ALLOCATABLE
               CALL DFILL(dimc,0.0d0,dbl_mb(k_c),1)
+#if 0
               DO p5b = noab+1,noab+nvab
                DO p6b = p5b,noab+nvab
+#else
+              DO p5b_in =ga_nodeid(),ga_nodeid()+nvab-1
+                p5b=mod(p5b_in,nvab)+noab+1
+                DO p6b_in=ga_nodeid(),ga_nodeid()+nvab+noab-p5b
+                 p6b=mod(p6b_in,noab+nvab-p5b+1)+p5b
+#endif
                 IF (int_mb(k_spin+p5b-1)+int_mb(k_spin+p6b-1) .eq.
      &              int_mb(k_spin+h1b-1)+int_mb(k_spin+h2b-1)) THEN
                  IF (ieor(int_mb(k_sym+p5b-1),ieor(int_mb(k_sym+p6b-1),
@@ -397,89 +335,41 @@ celse// USE_F90_ALLOCATABLE
                   dima = dim_common * dima_sort
                   dimb = dim_common * dimb_sort
                   IF ((dima .gt. 0) .and. (dimb .gt. 0)) THEN
-#ifdef USE_LOOPS_NOT_DGEMM
                    CALL GET_HASH_BLOCK(d_a,dbl_mb(k_a),dima,
      &                  int_mb(k_a_offset),(h2b_1-1+noab*(h1b_1-1+noab*
      &                  (p6b_1-noab-1+nvab*(p5b_1-noab-1)))))
-#else
-                   CALL GET_HASH_BLOCK(d_a,dbl_mb(k_t),dima,
-     &                  int_mb(k_a_offset),(h2b_1-1+noab*(h1b_1-1+noab*
-     &                  (p6b_1-noab-1+nvab*(p5b_1-noab-1)))))
-                   CALL TCE_SORT_4(dbl_mb(k_t),dbl_mb(k_a),
-     &                  int_mb(k_range+p5b-1),int_mb(k_range+p6b-1),
-     &                  int_mb(k_range+h1b-1),int_mb(k_range+h2b-1),
-     &                  4,3,2,1,1.0d0)
-#endif
                    if(.not.intorb) then
-#ifdef USE_LOOPS_NOT_DGEMM
                     CALL GET_HASH_BLOCK(d_b,dbl_mb(k_b),dimb,
      &                   int_mb(k_b_offset),(p6b_2-1+(noab+nvab)*
      &                   (p5b_2-1+(noab+nvab)*(p4b_2-1+(noab+nvab)*
      &                   (p3b_2-1)))))
-#else
-                    CALL GET_HASH_BLOCK(d_b,dbl_mb(k_t),dimb,
-     &                   int_mb(k_b_offset),(p6b_2-1+(noab+nvab)*
-     &                   (p5b_2-1+(noab+nvab)*(p4b_2-1+(noab+nvab)*
-     &                   (p3b_2-1)))))
-#endif
                    else
-#ifdef USE_LOOPS_NOT_DGEMM
                     CALL GET_HASH_BLOCK_I(d_b,dbl_mb(k_b),dimb,
      &                   int_mb(k_b_offset),(p6b_2-1+(noab+nvab)*
      &                   (p5b_2-1+(noab+nvab)*(p4b_2-1+(noab+nvab)*
      &                   (p3b_2-1)))),p6b_2,p5b_2,p4b_2,p3b_2)
-#else
-                    CALL GET_HASH_BLOCK_I(d_b,dbl_mb(k_t),dimb,
-     &                   int_mb(k_b_offset),(p6b_2-1+(noab+nvab)*
-     &                   (p5b_2-1+(noab+nvab)*(p4b_2-1+(noab+nvab)*
-     &                   (p3b_2-1)))),p6b_2,p5b_2,p4b_2,p3b_2)
-#endif
                    end if
-#ifndef USE_LOOPS_NOT_DGEMM
-                   CALL TCE_SORT_4(dbl_mb(k_t),dbl_mb(k_b),
-     &                  int_mb(k_range+p3b-1),int_mb(k_range+p4b-1),
-     &                  int_mb(k_range+p5b-1),int_mb(k_range+p6b-1),
-     &                  2,1,4,3,1.0d0)
-#endif
                    if (p5b .eq. p6b) then
                     alpha = 1.0d0
                    else
                     alpha = 2.0d0
                    end if
-#ifdef USE_LOOPS_NOT_DGEMM
-                   call t2_p8(int_mb(k_range+h1b-1),
-     &                        int_mb(k_range+h2b-1),
-     &                        int_mb(k_range+p3b-1),
-     &                        int_mb(k_range+p4b-1),
-     &                        int_mb(k_range+p5b-1),
-     &                        int_mb(k_range+p6b-1),
-     &                        dbl_mb(k_a),dbl_mb(k_b),dbl_mb(k_c),
-     &                        0.5d0*alpha)
-#else
-                   CALL DGEMM('T','N',dima_sort,dimb_sort,dim_common,
-     &                  alpha,dbl_mb(k_a),dim_common,dbl_mb(k_b),
-     &                  dim_common,1.0d0,dbl_mb(k_c),dima_sort)
-#endif
+                   h21d = int_mb(k_range+h1b-1)*int_mb(k_range+h2b-1)
+                   p43d = int_mb(k_range+p3b-1)*int_mb(k_range+p4b-1)
+                   p65d = int_mb(k_range+p5b-1)*int_mb(k_range+p6b-1)
+                   call DGEMM('n','n',h21d,p43d,p65d,
+     &                         0.5d0*alpha,f_a,h21d,
+     &                                     f_b,p65d,
+     &                         1.0d0,      f_c,h21d)
                   END IF
                  END IF
                 END IF
                END DO
               END DO
-#ifdef USE_LOOPS_NOT_DGEMM
               CALL ADD_HASH_BLOCK(d_c,dbl_mb(k_c),dimc,
      &             int_mb(k_c_offset),(h2b-1+noab*(h1b-1+noab*
      &             (p4b-noab-1+nvab*(p3b-noab-1)))))
-#else
-              CALL TCE_SORT_4(dbl_mb(k_c),dbl_mb(k_t),
-     &             int_mb(k_range+p4b-1),int_mb(k_range+p3b-1),
-     &             int_mb(k_range+h2b-1),int_mb(k_range+h1b-1),
-     &             2,1,4,3,0.5d0)
-              CALL ADD_HASH_BLOCK(d_c,dbl_mb(k_t),dimc,
-     &             int_mb(k_c_offset),(h2b-1+noab*(h1b-1+noab*
-     &             (p4b-noab-1+nvab*(p3b-noab-1)))))
-#endif
 #endif 
-cendif// USE_F90_ALLOCATABLE
               next = NXTASK(nprocs, 1)
              END IF
              count = count + 1
@@ -497,22 +387,11 @@ cendif// USE_F90_ALLOCATABLE
       deallocate(f_a,stat=e_a)
       deallocate(f_b,stat=e_b)
       deallocate(f_c,stat=e_c)
-# ifndef USE_LOOPS_NOT_DGEMM
-      deallocate(f_t,stat=e_t)
-# endif
 #else
-# ifndef USE_LOOPS_NOT_DGEMM
-      e_t=0
-      if(.not.MA_POP_STACK(l_t)) e_t=-1
-# else
-      l_t=-12345
-      e_t=0
-# endif
       e_a=0
       if(.not.MA_CHOP_STACK(l_a)) e_a=-1
 #endif
       if (e_a.ne.0) call errquit("MA pops a",0,MA_ERR)
-      if (e_t.ne.0) call errquit("MA pops t",1,MA_ERR)
       RETURN
       END
 

From 0b58a224851933fde3dc2be54453b9ea1fe7530a Mon Sep 17 00:00:00 2001
From: Jeff Hammond <jeff.science@gmail.com>
Date: Fri, 6 Oct 2023 15:41:22 +0300
Subject: [PATCH 025/407] cleanup

---
 src/tce/ccsd/ccsd_t2.F | 1 -
 1 file changed, 1 deletion(-)

diff --git a/src/tce/ccsd/ccsd_t2.F b/src/tce/ccsd/ccsd_t2.F
index 45548e1e31..774b614377 100644
--- a/src/tce/ccsd/ccsd_t2.F
+++ b/src/tce/ccsd/ccsd_t2.F
@@ -302,7 +302,6 @@ c
      1                  ccsd_t2_8_alg)) then
         ccsd_t2_8_alg = 2
       endif
-        !print*,'ccsd_t2_8_alg=',ccsd_t2_8_alg
       if (ccsd_t2_8_alg.eq.1) then
         CALL ccsd_t2_8(d_t2,k_t2_offset,d_v2,k_v2_offset,
      1                 d_i0,k_i0_offset)

From 5c5c34eff8cd6f8d7bac710ed1a9b93dafb5be57 Mon Sep 17 00:00:00 2001
From: Jeff Hammond <jeff.science@gmail.com>
Date: Fri, 6 Oct 2023 15:59:30 +0300
Subject: [PATCH 026/407] do the pure DGEMM T2_8 in ICSD/NTS too

---
 src/tce/ccsd/icsd_t2.F | 240 ++++++++++++++++++++++++++++++++++++++++-
 1 file changed, 238 insertions(+), 2 deletions(-)

diff --git a/src/tce/ccsd/icsd_t2.F b/src/tce/ccsd/icsd_t2.F
index f3355e4db4..ea7a2ad008 100644
--- a/src/tce/ccsd/icsd_t2.F
+++ b/src/tce/ccsd/icsd_t2.F
@@ -8159,8 +8159,8 @@ c old way      next = NXTASK(-nprocs, 1)
 c old way      call GA_SYNC()
       RETURN
       END
-      SUBROUTINE icsd_t2_8(d_a,k_a_offset,d_b,k_b_offset,d_c,k_c_offset,
-     &ctx,icounter)
+      SUBROUTINE icsd_t2_8_old(d_a,k_a_offset,d_b,k_b_offset,
+     &                         d_c,k_c_offset,ctx,icounter)
 C     $Id$
 C     This is a Fortran77 program generated by Tensor Contraction Engine v.1.0
 C     Copyright (c) Battelle & Pacific Northwest National Laboratory (2002)
@@ -9022,3 +9022,239 @@ c
 c
 c
 c
+      SUBROUTINE icsd_t2_8(d_a,k_a_offset,
+     &                     d_b,k_b_offset,
+     &                     d_c,k_c_offset,
+     &                     ctx,icounter)
+C     $Id: ccsd_t2.F 27404 2015-08-24 14:20:43Z jhammond $
+C     This is a Fortran77 program generated by Tensor Contraction Engine v.1.0
+C     Copyright (c) Battelle & Pacific Northwest National Laboratory (2002)
+C     i0 ( p3 p4 h1 h2 )_vt + = 1/2 * Sum ( p5 p6 ) * t ( p5 p6 h1 h2 )_t * v ( p3 p4 p5 p6 )_v
+      IMPLICIT NONE
+#include "global.fh"
+#include "mafdecls.fh"
+#include "sym.fh"
+#include "errquit.fh"
+#include "tce.fh"
+      INTEGER d_a,d_b,d_c
+      INTEGER k_a_offset,k_b_offset,k_c_offset
+      INTEGER maxh,maxp,dimhhpp,dimpppp,dimtemp
+      INTEGER next,nprocs,count
+      INTEGER p5b,p6b,p3b,p4b,h1b,h2b
+      INTEGER p5b_1,p6b_1,h1b_1,h2b_1
+      INTEGER p3b_2,p4b_2,p5b_2,p6b_2
+      INTEGER dima,dimb,dimc,dim_common,dima_sort,dimb_sort
+      integer :: h21d, p43d, p65d
+#ifdef USE_F90_ALLOCATABLE
+      double precision, allocatable :: f_a(:), f_b(:), f_c(:)
+#ifdef USE_FASTMEM
+      !dec$ attributes fastmem :: f_a,f_b,f_c
+#endif
+#else
+      integer :: k_a, l_a, k_b, l_b, k_c, l_c
+#endif
+      integer :: e_a,e_b,e_c
+      double precision alpha
+      integer p5b_in,p6b_in
+      integer ctx,icounter
+      external nxt_ctx_create, nxt_ctx_destroy, nxt_ctx_next
+      integer :: p,h
+      nprocs = GA_NNODES()
+      count = 0
+      !next = NXTASK(nprocs, 1)
+      call nxt_ctx_next(ctx, icounter, next)
+
+      ! TODO hoist this like ccsd_t2 path
+      maxp = 0
+      do p = noab+1,noab+nvab
+         maxp = max(maxp,int_mb(k_range+p-1))
+      enddo
+      maxh = 0
+      do h = 1,noab
+         maxh = max(maxh,int_mb(k_range+h-1))
+      enddo
+
+      dimhhpp = maxh*maxh*maxp*maxp
+      dimpppp = maxp*maxp*maxp*maxp
+      dimtemp = max(dimpppp,dimhhpp)
+
+      e_a=0
+      e_b=0
+      e_c=0
+#ifdef USE_F90_ALLOCATABLE
+      allocate(f_a(1:dimhhpp),stat=e_a)
+      allocate(f_b(1:dimpppp),stat=e_b)
+      allocate(f_c(1:dimhhpp),stat=e_c)
+#else
+      if(.not.MA_PUSH_GET(mt_dbl,dimhhpp,"a",l_a,k_a)) e_a=-1
+      if(.not.MA_PUSH_GET(mt_dbl,dimpppp,"b",l_b,k_b)) e_b=-1
+      if(.not.MA_PUSH_GET(mt_dbl,dimhhpp,"c",l_c,k_c)) e_c=-1
+#endif
+      if (e_a.ne.0) call errquit("MA a",dimhhpp,MA_ERR)
+      if (e_b.ne.0) call errquit("MA b",dimpppp,MA_ERR)
+      if (e_c.ne.0) call errquit("MA c",dimhhpp,MA_ERR)
+      DO p3b = noab+1,noab+nvab
+       DO p4b = p3b,noab+nvab
+        DO h1b = 1,noab
+         DO h2b = h1b,noab
+          IF ((.not.restricted).or.
+     &        ( int_mb(k_spin+p3b-1)+int_mb(k_spin+p4b-1)
+     &         +int_mb(k_spin+h1b-1)+int_mb(k_spin+h2b-1).ne.8)) THEN
+           IF (int_mb(k_spin+p3b-1)+int_mb(k_spin+p4b-1) .eq.
+     &         int_mb(k_spin+h1b-1)+int_mb(k_spin+h2b-1)) THEN
+            IF (ieor(int_mb(k_sym+p3b-1),ieor(int_mb(k_sym+p4b-1),
+     &          ieor(int_mb(k_sym+h1b-1),int_mb(k_sym+h2b-1))))
+     &                 .eq. ieor(irrep_v,irrep_t)) THEN
+             IF (next.eq.count) THEN
+              dima_sort = int_mb(k_range+h1b-1)
+     &                  * int_mb(k_range+h2b-1)
+              dimb_sort = int_mb(k_range+p3b-1)
+     &                  * int_mb(k_range+p4b-1)
+              dimc = int_mb(k_range+p3b-1) * int_mb(k_range+p4b-1)
+     &             * int_mb(k_range+h1b-1) * int_mb(k_range+h2b-1)
+#ifdef USE_F90_ALLOCATABLE
+              CALL DFILL(dimc,0.0d0,f_c,1)
+#if 0
+              DO p5b = noab+1,noab+nvab
+               DO p6b = p5b,noab+nvab
+#else
+              DO p5b_in =ga_nodeid(),ga_nodeid()+nvab-1
+                p5b=mod(p5b_in,nvab)+noab+1
+                DO p6b_in=ga_nodeid(),ga_nodeid()+nvab+noab-p5b
+                 p6b=mod(p6b_in,noab+nvab-p5b+1)+p5b
+#endif
+                IF (int_mb(k_spin+p5b-1)+int_mb(k_spin+p6b-1) .eq.
+     &              int_mb(k_spin+h1b-1)+int_mb(k_spin+h2b-1)) THEN
+                 IF (ieor(int_mb(k_sym+p5b-1),ieor(int_mb(k_sym+p6b-1),
+     &               ieor(int_mb(k_sym+h1b-1),int_mb(k_sym+h2b-1))))
+     &                      .eq. irrep_t) THEN
+                  CALL TCE_RESTRICTED_4(p5b,p6b,h1b,h2b,
+     &                                  p5b_1,p6b_1,h1b_1,h2b_1)
+                  CALL TCE_RESTRICTED_4(p3b,p4b,p5b,p6b,
+     &                                  p3b_2,p4b_2,p5b_2,p6b_2)
+                  dim_common = int_mb(k_range+p5b-1)
+     &                       * int_mb(k_range+p6b-1)
+                  dima = dim_common * dima_sort
+                  dimb = dim_common * dimb_sort
+                  IF ((dima .gt. 0) .and. (dimb .gt. 0)) THEN
+                   CALL GET_HASH_BLOCK(d_a,f_a,dima,
+     &                  int_mb(k_a_offset),(h2b_1-1+noab*(h1b_1-1+noab*
+     &                  (p6b_1-noab-1+nvab*(p5b_1-noab-1)))))
+                   if(.not.intorb) then
+                    CALL GET_HASH_BLOCK(d_b,f_b,dimb,
+     &                   int_mb(k_b_offset),(p6b_2-1+(noab+nvab)*
+     &                   (p5b_2-1+(noab+nvab)*(p4b_2-1+(noab+nvab)*
+     &                   (p3b_2-1)))))
+                   else
+                    CALL GET_HASH_BLOCK_I(d_b,f_b,dimb,
+     &                   int_mb(k_b_offset),(p6b_2-1+(noab+nvab)*
+     &                   (p5b_2-1+(noab+nvab)*(p4b_2-1+(noab+nvab)*
+     &                   (p3b_2-1)))),p6b_2,p5b_2,p4b_2,p3b_2)
+                   end if
+                   if (p5b .eq. p6b) then
+                    alpha = 1.0d0
+                   else
+                    alpha = 2.0d0
+                   end if
+                   h21d = int_mb(k_range+h1b-1)*int_mb(k_range+h2b-1)
+                   p43d = int_mb(k_range+p3b-1)*int_mb(k_range+p4b-1)
+                   p65d = int_mb(k_range+p5b-1)*int_mb(k_range+p6b-1)
+                   call DGEMM('n','n',h21d,p43d,p65d,
+     &                         0.5d0*alpha,f_a,h21d,
+     &                                     f_b,p65d,
+     &                         1.0d0,      f_c,h21d)
+                  END IF
+                 END IF
+                END IF
+               END DO
+              END DO
+              CALL ADD_HASH_BLOCK(d_c,f_c,dimc,
+     &             int_mb(k_c_offset),(h2b-1+noab*(h1b-1+noab*
+     &             (p4b-noab-1+nvab*(p3b-noab-1)))))
+#else 
+              CALL DFILL(dimc,0.0d0,dbl_mb(k_c),1)
+#if 0
+              DO p5b = noab+1,noab+nvab
+               DO p6b = p5b,noab+nvab
+#else
+              DO p5b_in =ga_nodeid(),ga_nodeid()+nvab-1
+                p5b=mod(p5b_in,nvab)+noab+1
+                DO p6b_in=ga_nodeid(),ga_nodeid()+nvab+noab-p5b
+                 p6b=mod(p6b_in,noab+nvab-p5b+1)+p5b
+#endif
+                IF (int_mb(k_spin+p5b-1)+int_mb(k_spin+p6b-1) .eq.
+     &              int_mb(k_spin+h1b-1)+int_mb(k_spin+h2b-1)) THEN
+                 IF (ieor(int_mb(k_sym+p5b-1),ieor(int_mb(k_sym+p6b-1),
+     &               ieor(int_mb(k_sym+h1b-1),int_mb(k_sym+h2b-1))))
+     &                      .eq. irrep_t) THEN
+                  CALL TCE_RESTRICTED_4(p5b,p6b,h1b,h2b,
+     &                                  p5b_1,p6b_1,h1b_1,h2b_1)
+                  CALL TCE_RESTRICTED_4(p3b,p4b,p5b,p6b,
+     &                                  p3b_2,p4b_2,p5b_2,p6b_2)
+                  dim_common = int_mb(k_range+p5b-1)
+     &                       * int_mb(k_range+p6b-1)
+                  dima = dim_common * dima_sort
+                  dimb = dim_common * dimb_sort
+                  IF ((dima .gt. 0) .and. (dimb .gt. 0)) THEN
+                   CALL GET_HASH_BLOCK(d_a,dbl_mb(k_a),dima,
+     &                  int_mb(k_a_offset),(h2b_1-1+noab*(h1b_1-1+noab*
+     &                  (p6b_1-noab-1+nvab*(p5b_1-noab-1)))))
+                   if(.not.intorb) then
+                    CALL GET_HASH_BLOCK(d_b,dbl_mb(k_b),dimb,
+     &                   int_mb(k_b_offset),(p6b_2-1+(noab+nvab)*
+     &                   (p5b_2-1+(noab+nvab)*(p4b_2-1+(noab+nvab)*
+     &                   (p3b_2-1)))))
+                   else
+                    CALL GET_HASH_BLOCK_I(d_b,dbl_mb(k_b),dimb,
+     &                   int_mb(k_b_offset),(p6b_2-1+(noab+nvab)*
+     &                   (p5b_2-1+(noab+nvab)*(p4b_2-1+(noab+nvab)*
+     &                   (p3b_2-1)))),p6b_2,p5b_2,p4b_2,p3b_2)
+                   end if
+                   if (p5b .eq. p6b) then
+                    alpha = 1.0d0
+                   else
+                    alpha = 2.0d0
+                   end if
+                   h21d = int_mb(k_range+h1b-1)*int_mb(k_range+h2b-1)
+                   p43d = int_mb(k_range+p3b-1)*int_mb(k_range+p4b-1)
+                   p65d = int_mb(k_range+p5b-1)*int_mb(k_range+p6b-1)
+                   call DGEMM('n','n',h21d,p43d,p65d,
+     &                         0.5d0*alpha,f_a,h21d,
+     &                                     f_b,p65d,
+     &                         1.0d0,      f_c,h21d)
+                  END IF
+                 END IF
+                END IF
+               END DO
+              END DO
+              CALL ADD_HASH_BLOCK(d_c,dbl_mb(k_c),dimc,
+     &             int_mb(k_c_offset),(h2b-1+noab*(h1b-1+noab*
+     &             (p4b-noab-1+nvab*(p3b-noab-1)))))
+#endif 
+              !next = NXTASK(nprocs, 1)
+              call nxt_ctx_next(ctx, icounter, next)
+             END IF
+             count = count + 1
+            END IF
+           END IF
+          END IF
+         END DO
+        END DO
+       END DO
+      END DO
+      !next = NXTASK(-nprocs, 1)
+      !call GA_SYNC()
+
+#ifdef USE_F90_ALLOCATABLE
+      deallocate(f_a,stat=e_a)
+      deallocate(f_b,stat=e_b)
+      deallocate(f_c,stat=e_c)
+#else
+      e_a=0
+      if(.not.MA_CHOP_STACK(l_a)) e_a=-1
+#endif
+      if (e_a.ne.0) call errquit("MA pops a",0,MA_ERR)
+      RETURN
+      END
+
+

From 8d8ad2e60290c367f1918efb2835468dcdfa3c71 Mon Sep 17 00:00:00 2001
From: Jeff Hammond <jeff.science@gmail.com>
Date: Wed, 11 Oct 2023 16:05:19 +0300
Subject: [PATCH 027/407] fix non-F90 case

---
 src/tce/ccsd/ccsd_t2_8.F | 6 +++---
 src/tce/ccsd/icsd_t2.F   | 6 +++---
 2 files changed, 6 insertions(+), 6 deletions(-)

diff --git a/src/tce/ccsd/ccsd_t2_8.F b/src/tce/ccsd/ccsd_t2_8.F
index 8acd5c2d17..fbbb18ad38 100644
--- a/src/tce/ccsd/ccsd_t2_8.F
+++ b/src/tce/ccsd/ccsd_t2_8.F
@@ -358,9 +358,9 @@ C     i0 ( p3 p4 h1 h2 )_vt + = 1/2 * Sum ( p5 p6 ) * t ( p5 p6 h1 h2 )_t * v (
                    p43d = int_mb(k_range+p3b-1)*int_mb(k_range+p4b-1)
                    p65d = int_mb(k_range+p5b-1)*int_mb(k_range+p6b-1)
                    call DGEMM('n','n',h21d,p43d,p65d,
-     &                         0.5d0*alpha,f_a,h21d,
-     &                                     f_b,p65d,
-     &                         1.0d0,      f_c,h21d)
+     &                         0.5d0*alpha,dbl_mb(k_a),h21d,
+     &                                     dbl_mb(k_b),p65d,
+     &                         1.0d0,      dbl_mb(k_c),h21d)
                   END IF
                  END IF
                 END IF
diff --git a/src/tce/ccsd/icsd_t2.F b/src/tce/ccsd/icsd_t2.F
index ea7a2ad008..7e4bb8dd2f 100644
--- a/src/tce/ccsd/icsd_t2.F
+++ b/src/tce/ccsd/icsd_t2.F
@@ -9219,9 +9219,9 @@ C     i0 ( p3 p4 h1 h2 )_vt + = 1/2 * Sum ( p5 p6 ) * t ( p5 p6 h1 h2 )_t * v (
                    p43d = int_mb(k_range+p3b-1)*int_mb(k_range+p4b-1)
                    p65d = int_mb(k_range+p5b-1)*int_mb(k_range+p6b-1)
                    call DGEMM('n','n',h21d,p43d,p65d,
-     &                         0.5d0*alpha,f_a,h21d,
-     &                                     f_b,p65d,
-     &                         1.0d0,      f_c,h21d)
+     &                         0.5d0*alpha,dbl_mb(k_a),h21d,
+     &                                     dbl_mb(k_b),p65d,
+     &                         1.0d0,      dbl_mb(k_c),h21d)
                   END IF
                  END IF
                 END IF

From 519e41a6e2a2de4730baea72ec58c4fab8042a69 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 11 Oct 2023 12:06:33 -0700
Subject: [PATCH 028/407] ccsd_kernels.F used DGEMM

---
 src/tce/ccsd/GNUmakefile | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/tce/ccsd/GNUmakefile b/src/tce/ccsd/GNUmakefile
index 5a0c2edb7f..5d593e51ca 100644
--- a/src/tce/ccsd/GNUmakefile
+++ b/src/tce/ccsd/GNUmakefile
@@ -13,7 +13,7 @@ LIBRARY = libtce.a
 USES_BLAS = ccsd_e.F ccsd_t1.F ccsd_t2.F cc2_t1.F cc2_t2.F \
             ccsd_1prdm_hh.F ccsd_1prdm_hp.F ccsd_1prdm_ph.F \
             ccsd_1prdm_pp.F ccsd_1prdm.F \
-            icsd_t1.F icsd_t2.F ccsd_t2_8.F
+            icsd_t1.F icsd_t2.F ccsd_t2_8.F ccsd_kernels.F
 
 
 LIB_DEFINES = -DDEBUG_PRINT

From 7f2006dc49407f96ea4f71009932c7b2d09d0368 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 11 Oct 2023 17:51:47 -0700
Subject: [PATCH 029/407] flang-new-17 aka flang-17

---
 .github/workflows/github_actions.yml |  6 +++++
 src/config/makefile.h                | 34 ++++++++++++++++++++--------
 src/config/strip_compiler.sh         |  2 ++
 travis/build_env.sh                  |  6 +++++
 4 files changed, 38 insertions(+), 10 deletions(-)

diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
index 47bb032cf2..a2eaaeeb61 100644
--- a/.github/workflows/github_actions.yml
+++ b/.github/workflows/github_actions.yml
@@ -365,6 +365,12 @@ jobs:
             armci_network: MPI-TS
             nwchem_modules: "nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidump nwc_columbus"
             fc: ifx
+          - os: ubuntu-22.04
+            experimental: true
+            mpi_impl: mpich
+            armci_network: MPI-TS
+            nwchem_modules: "nwdft driver solvation"
+            fc: flang-new-17
       fail-fast: false
     env:
         MPI_IMPL: ${{ matrix.mpi_impl }}
diff --git a/src/config/makefile.h b/src/config/makefile.h
index 175e9eb959..1e7c805b72 100644
--- a/src/config/makefile.h
+++ b/src/config/makefile.h
@@ -2184,7 +2184,9 @@ ifneq ($(TARGET),LINUX)
                 FOPTIONS += -w
                 COPTIONS += -w
             else
-                FOPTIMIZE  += -Wuninitialized
+                    ifneq ($(USE_FLANG),1)
+                        FOPTIMIZE  += -Wuninitialized
+	            endif
                 ifeq ($(_CC),$(findstring $(_CC),gcc clang))
                     COPTIONS += -Wall
 		endif
@@ -2193,20 +2195,28 @@ ifneq ($(TARGET),LINUX)
                         FOPTIMIZE  += -Wno-maybe-uninitialized
                     endif
                 else
-                    FOPTIONS   += -Wuninitialized
+                    ifneq ($(USE_FLANG),1)
+                        FOPTIONS   += -Wuninitialized
+		    endif
                 endif
             endif
 
             DEFINES  += -DGFORTRAN
             DEFINES  += -DCHKUNDFLW -DGCC4
-
             ifeq ($(USE_FLANG),1)
+
                 GNU_GE_4_6=true
-                FOPTIONS+=-mcmodel=medium
-                FOPTIONS+=-mcmodel=medium -fno-backslash
-                COPTIONS+=-mcmodel=medium
-                CFLAGS_FORGA = -mcmodel=medium
-                FFLAGS_FORGA = -mcmodel=medium
+                FOPTIONS+=-fno-backslash
+                FLANG_VERSION=$(shell $(FC) --version |head -1 |cut -d ' ' -f 4 |cut -d . -f 1)
+                FLANG_LT_17 = $(shell [ $(FLANG_VERSION) -lt 17 ] && echo true)
+                ifeq ($(FLANG_LT_17),true)
+                    FOPTIONS+=-mcmodel=medium
+                    COPTIONS+=-mcmodel=medium
+                    CFLAGS_FORGA = -mcmodel=medium
+                    FFLAGS_FORGA = -mcmodel=medium
+		else
+                    DEFINES  += -D__FLANG
+		endif
             else
                 GNUMAJOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-)
                 ifdef GNUMAJOR
@@ -2707,7 +2717,9 @@ ifneq ($(TARGET),LINUX)
 
                 LINK.f = $(FC)  $(LDFLAGS) 
                 FOPTIMIZE  += -O3 
-                FOPTIMIZE  += -mfpmath=sse # 
+                ifneq ($(USE_FLANG),1)
+                    FOPTIMIZE  += -mfpmath=sse #
+		endif
 
                 ifeq ($(GNU_GE_6),true)
                     FOPTIMIZE += -fno-tree-dominator-opts # solvation/hnd_cosmo_lib breaks
@@ -2753,7 +2765,9 @@ ifneq ($(TARGET),LINUX)
 
             ifeq ($(GNU_GE_4_6),true)
                 ifeq ($(shell $(CNFDIR)/check_env.sh $(USE_HWOPT)),1)
-                    FOPTIMIZE +=  -mtune=native
+                    ifneq ($(USE_FLANG),1)
+                        FOPTIMIZE +=  -mtune=native
+		    endif
                 endif
                 ifdef GFORTRAN_MARCH
                     FOPTIMIZE += -march=$(GFORTRAN_MARCH)
diff --git a/src/config/strip_compiler.sh b/src/config/strip_compiler.sh
index c9d97dda1b..69aa38e5ca 100755
--- a/src/config/strip_compiler.sh
+++ b/src/config/strip_compiler.sh
@@ -7,6 +7,8 @@ elif [[ "$1" == *cc* ]] && [[ ! -z $_CC ]]; then
     echo $_CC
 elif [[ "$1" == *gfortran* ]] ; then
     echo gfortran
+elif [[ "$1" == *flang* ]] ; then
+    echo flang
 else
     echo $(basename -- $1 | cut -d \- -f 1 | sed 's/[0-9]*//g')
 fi
diff --git a/travis/build_env.sh b/travis/build_env.sh
index ea16604d52..392ae85ec4 100755
--- a/travis/build_env.sh
+++ b/travis/build_env.sh
@@ -214,6 +214,12 @@ if [[ "$os" == "Linux" ]]; then
 	    icc -V
 
 	fi
+	if [[ "$FC" == "flang-new-17" ]]; then
+	    wget https://apt.llvm.org/llvm.sh
+	    chmod +x llvm.sh
+	    sudo ./llvm.sh 17
+	    syudo apt-get -y install flang-17
+	fi
 	if [[ "$FC" == "flang" ]]; then
 	    if [[ "USE_AOMP" == "Y" ]]; then
 		aomp_major=16

From fa41299c891af43abf3e6c509947479e4a703d7a Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 11 Oct 2023 23:01:42 -0700
Subject: [PATCH 030/407] flang-new-17 aka flang-17

---
 travis/build_env.sh | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/travis/build_env.sh b/travis/build_env.sh
index 392ae85ec4..40e67e7adf 100755
--- a/travis/build_env.sh
+++ b/travis/build_env.sh
@@ -217,8 +217,8 @@ if [[ "$os" == "Linux" ]]; then
 	if [[ "$FC" == "flang-new-17" ]]; then
 	    wget https://apt.llvm.org/llvm.sh
 	    chmod +x llvm.sh
-	    sudo ./llvm.sh 17
-	    syudo apt-get -y install flang-17
+	    $MYSUDO ./llvm.sh 17
+	    $MYSUDO apt-get install -y flang-17
 	fi
 	if [[ "$FC" == "flang" ]]; then
 	    if [[ "USE_AOMP" == "Y" ]]; then

From 773571bd7d93ce37e3427d6520cc53191520277c Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 12 Oct 2023 12:07:54 -0700
Subject: [PATCH 031/407] openblas 0.3.24

---
 src/libext/openblas/build_openblas.sh | 11 ++++++++---
 1 file changed, 8 insertions(+), 3 deletions(-)

diff --git a/src/libext/openblas/build_openblas.sh b/src/libext/openblas/build_openblas.sh
index e470b6b25b..3fe2ccbe5e 100755
--- a/src/libext/openblas/build_openblas.sh
+++ b/src/libext/openblas/build_openblas.sh
@@ -1,7 +1,7 @@
 #!/usr/bin/env bash
 #set -v
 arch=`uname -m`
-VERSION=0.3.23
+VERSION=0.3.24
 #COMMIT=974acb39ff86121a5a94be4853f58bd728b56b81
 BRANCH=develop
 if [ -f  OpenBLAS-${VERSION}.tar.gz ]; then
@@ -146,9 +146,12 @@ if [[ -n ${FC} ]] &&  [[ ${FC} == xlf ]] || [[ ${FC} == xlf_r ]] || [[ ${FC} ==
     FORCETARGET+=" CC=gcc "
     _FC=xlf
     LAPACK_FPFLAGS_VAL=" -qstrict=ieeefp -O2 -g" 
-elif  [[ -n ${FC} ]] && [[ "${FC}" == "flang" ]] || [[ "${FC}" == "amdflang" ]]; then
+elif  [[ -n ${FC} ]] && [[ $(../../../config/strip_compiler.sh "${FC}") == "flang" ]]; then
     FORCETARGET+=' F_COMPILER=FLANG '
-    LAPACK_FPFLAGS_VAL=" -O1 -g -Kieee"
+    LAPACK_FPFLAGS_VAL=" -O1 -g -fno-fast-math"
+        if [[ ${BLAS_SIZE} == 8 ]]; then
+           LAPACK_FPFLAGS_VAL+=" -fdefault-integer-8"
+	fi
 elif  [[ "${_FC}" == "crayftn" ]] ; then
 #    FORCETARGET+=' F_COMPILER=FLANG '
     LAPACK_FPFLAGS_VAL=" -s integer64 -ef "
@@ -251,6 +254,8 @@ echo output redirected to libext/openblas/OpenBLAS/openblas.log
 echo
 if [[ ${_FC} == xlf ]]; then
  $MYMAKE FC="xlf -qextname" $FORCETARGET  LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL"  INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=$MYNTS NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT" libs netlib $MAKEJ >& openblas.log
+elif [[ ${FC} == flang-new-17 ]]; then
+ $MYMAKE FC=$FC CC=$CC HOSTCC=gcc $FORCETARGET FCOMMON_OPT="$LAPACK_FPFLAGS_VAL" LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL"  INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=128 NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT"  libs netlib $MAKEJ >& openblas.log
 else
  $MYMAKE FC=$FC CC=$CC HOSTCC=gcc $FORCETARGET  LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL"  INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=128 NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT"  libs netlib $MAKEJ >& openblas.log
 fi

From 0377bbc6ec16168c10157762f527ccf9d5b21a1f Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 12 Oct 2023 12:54:35 -0700
Subject: [PATCH 032/407] flang

---
 src/libext/scalapack/build_scalapa.sh | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/src/libext/scalapack/build_scalapa.sh b/src/libext/scalapack/build_scalapa.sh
index 4fac80b3a1..16195c685e 100755
--- a/src/libext/scalapack/build_scalapa.sh
+++ b/src/libext/scalapack/build_scalapa.sh
@@ -235,6 +235,8 @@ fi
 if [[  "$SCALAPACK_SIZE" == 8 ]] ; then
     if  [[ ${FC} == f95 ]] || [[ ${FC_EXTRA} == gfortran ]] ; then
     Fortran_FLAGS+=" -fdefault-integer-8 -w "
+    elif  [[ ${FC_EXTRA} == flang ]] ; then
+    Fortran_FLAGS+=" -fdefault-integer-8 "
     elif  [[ ${FC} == xlf ]] || [[ ${FC} == xlf_r ]] || [[ ${FC} == xlf90 ]]|| [[ ${FC} == xlf90_r ]]; then
     Fortran_FLAGS=" -qintsize=8 -qextname "
     elif  [[ ${FC} == crayftn ]]; then

From e2e8e660b5fa874930397ff4425150c58f5d1d59 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 12 Oct 2023 15:44:56 -0700
Subject: [PATCH 033/407] flang-new-17 aka flang-17

---
 travis/nwchem.bashrc | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/travis/nwchem.bashrc b/travis/nwchem.bashrc
index bd39f52b92..aa82708f49 100644
--- a/travis/nwchem.bashrc
+++ b/travis/nwchem.bashrc
@@ -39,6 +39,9 @@ if [[ "$FC" == "amdflang" ]]; then
     export LD_LIBRARY_PATH=/opt/rocm-"$rocm_version"/lib:/opt/rocm/llvm/lib:$LD_LIBRARY_PATH
      export BUILD_MPICH=1
 fi
+if [[ "$FC" == "flang-new-17" ]]; then
+    export BUILD_MPICH=1
+fi
 
 if [[ "$FC" == "nvfortran" ]]; then
      nv_major=23

From a238bd67e72f581ee853dcbc41b2bc863ae578fa Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Fri, 13 Oct 2023 12:01:08 -0700
Subject: [PATCH 034/407] replace system() with util_system()

---
 src/property/raman.F | 12 ++++++++----
 1 file changed, 8 insertions(+), 4 deletions(-)

diff --git a/src/property/raman.F b/src/property/raman.F
index 19fa98bee0..db4c36dc6b 100644
--- a/src/property/raman.F
+++ b/src/property/raman.F
@@ -1052,6 +1052,8 @@ c Author: Fredy W. Aquino, Northwestern Universtiy (Oct. 2012)
       integer inntsize
       integer l_scr,k_scr,
      &        l_iscr,k_iscr
+      integer util_system
+      external util_system
 
       inntsize=MA_sizeof(MT_INT,1,MT_BYTE)
       call ga_sync()
@@ -1065,10 +1067,12 @@ c ======== Determine lists of files to read ======== START
      &                     .false.,.false.,fname_raman)
         write(*,*) 'Searching for fname_raman=',fname_raman
 c WARNING: This works only on UNIX systems
-        call system('ls -1 -p '//trim(fname_raman)
-     &              //'_[0-9]*nblock > list_raman_files.txt')     
-        call system('ls -1 -p '//trim(fname_raman)
-     &              //'_[!0-9]*nblock >> list_raman_files.txt')     
+        if(util_system('ls -1 -p '//trim(fname_raman)
+     &       //'_[0-9]*nblock > list_raman_files.txt').ne.0)
+     &   call errquit('raman: util_systemfailed',1,0)
+        if(util_system('ls -1 -p '//trim(fname_raman)
+     &              //'_[!0-9]*nblock >> list_raman_files.txt').ne.0)
+     &       call errquit('raman: util_systemfailed',2,0)
 c Note.- Listing XX_[0-9]*nblock  first
 c        Listing XX_[!0-9]*nblock below
 c        This is to update rminfo correctly

From 2b89f717dba9c12486f671796752ea7bf2de4085 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Fri, 13 Oct 2023 12:02:11 -0700
Subject: [PATCH 035/407] used fortran 2003 GET_ENVIRONMENT_VARIABLE

---
 src/util/util_getenv.F | 5 ++++-
 1 file changed, 4 insertions(+), 1 deletion(-)

diff --git a/src/util/util_getenv.F b/src/util/util_getenv.F
index e0f66238a8..8f7820c07c 100644
--- a/src/util/util_getenv.F
+++ b/src/util/util_getenv.F
@@ -7,6 +7,8 @@
       character*(*) env_value ! [output] the value of the named environement variable
 #if defined(CRAY)
       integer*4 lname, lvalue, lerror
+#else
+      integer len,status
 #endif
 *
 #if defined(CRAY)
@@ -24,7 +26,8 @@
      *        lerror, UNKNOWN_ERR)
       endif
 #else
-      call getenv(env_name, env_value)
+cold      call getenv(env_name, env_value)
+      call GET_ENVIRONMENT_VARIABLE(env_name, env_value, len, status)
 #endif
 *
       end

From 741ef14e81a9f8f732f15fe44ef600f099ee582f Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Fri, 13 Oct 2023 12:03:34 -0700
Subject: [PATCH 036/407] derf() obsoleted by erf() in fortran 2008

---
 src/nwdft/xc/xc_att_xc.F      | 8 ++++----
 src/nwdft/xc/xc_bnl.F         | 8 ++++----
 src/solvation/grad_hnd_cos.F  | 4 ++--
 src/solvation/hnd_cosmo_lib.F | 9 +++------
 4 files changed, 13 insertions(+), 16 deletions(-)

diff --git a/src/nwdft/xc/xc_att_xc.F b/src/nwdft/xc/xc_att_xc.F
index 6551ff79c0..098157efef 100644
--- a/src/nwdft/xc/xc_att_xc.F
+++ b/src/nwdft/xc/xc_att_xc.F
@@ -35,7 +35,7 @@ c
       double precision a_first,a2_first,btmp_first, btmp1
 c
       double precision sqrt_pi,t1,t2,t3,t4,t5,t6,t7
-      double precision alpha,beta, DERF
+      double precision alpha,beta, ERF
       double precision f10, f01, b_first
       double precision a2, a3, a4, a5, a6, a7, a8, a9, a10, a11
       double precision ta, ta2, ta3, ta4, ta5, ta6, ta7, ta8, ta9, 
@@ -170,7 +170,7 @@ c
             erff = 1.0d0
           else
             expf = exp(-1d0/(4d0*a2))
-            erff = DERF(1d0/(2d0*a))
+            erff = ERF(1d0/(2d0*a))
           endif
 c
           if (a .lt. 0.14d0) then
@@ -199,7 +199,7 @@ c             stop
              b = expf - 1d0
 c             c = 2d0*a*a*b + 0.5d0
              c = 2d0*a2*b + 0.5d0
-c             btmp = (8d0/3d0)*a*(sqrt_pi*DERF(1/(2d0*a)) + 2d0*a*(b-c))
+c             btmp = (8d0/3d0)*a*(sqrt_pi*ERF(1/(2d0*a)) + 2d0*a*(b-c))
              btmp = (8d0/3d0)*a*(sqrt_pi*erff + 2d0*a*(b-c))
 c OLD CODE
 c             t1 = 1/a
@@ -211,7 +211,7 @@ c             t5 = t4 -1d0
 c             t6 = t4 -2d0*t2*t5 - 1.5d0
 c             btmp_first = -t7*a *
 c     &       (2*a*(t4/(2*a**3) - 4d0*a*t5 - t1*t4) + 2d0*t6 -t3*t4) -
-c     &         t7*(2*a*t6 + sqrt_pi*DERF(0.5d0*t1))
+c     &         t7*(2*a*t6 + sqrt_pi*ERF(0.5d0*t1))
 c             btmp_first = -t7*a *
 c     &       (2*a*(t4/(2*a**3) - 4d0*a*t5 - t1*t4) + 2d0*t6 -t3*t4) -
 c     &         t7*(2*a*t6 + sqrt_pi*erff)
diff --git a/src/nwdft/xc/xc_bnl.F b/src/nwdft/xc/xc_bnl.F
index 119bb43cec..b0da3ba1a1 100644
--- a/src/nwdft/xc/xc_bnl.F
+++ b/src/nwdft/xc/xc_bnl.F
@@ -189,7 +189,7 @@ c
       implicit none
 #include "xc_params.fh"
 
-      double precision q,TwoSqrtPi,OneOverQ,q2,DERF
+      double precision q,TwoSqrtPi,OneOverQ,q2,ERF
 
       if (q .lt. 1D-15) then
          HqBNL=1.d0
@@ -205,7 +205,7 @@ c
          return
       end if
 
-      HqBNL=1.0d0-q*2.0d0/3.0d0*(TwoSqrtPi*DERF(OneOverQ)-q+
+      HqBNL=1.0d0-q*2.0d0/3.0d0*(TwoSqrtPi*ERF(OneOverQ)-q+
      $     q*(q2-2.0d0)*(1.0d0-exp(-OneOverQ*OneOverQ)))
 
       return
@@ -262,7 +262,7 @@ c
       implicit none
 #include "xc_params.fh"
 
-      double precision q,OneOverQ,q2,q3,DERF
+      double precision q,OneOverQ,q2,q3,ERF
       
       q2 = q**2.0d0
       q3 = q**3.0d0
@@ -274,7 +274,7 @@ c
       OneOverQ = 1.0d0/q
 
       HqBNLPrime = 4.0d0/3.0d0*(q*(exp(-OneOverQ*OneOverQ)*(2.0d0*q2
-     $     -1.0d0)+(3.0d0-2.0d0*q2))-dsqrt(Pi)*DERF(OneOverQ))
+     $     -1.0d0)+(3.0d0-2.0d0*q2))-dsqrt(Pi)*ERF(OneOverQ))
 
       return
       end
diff --git a/src/solvation/grad_hnd_cos.F b/src/solvation/grad_hnd_cos.F
index fa6738d9cf..897a1a4c3f 100644
--- a/src/solvation/grad_hnd_cos.F
+++ b/src/solvation/grad_hnd_cos.F
@@ -133,7 +133,7 @@ C-------------------------local variables--------------------------
 
       logical status, pointforce, ateq
 
-      double precision derf, cosff, cosdff
+      double precision cosff, cosdff
       external cosff, cosdff
 
       integer nxtask, task_size
@@ -472,7 +472,7 @@ c
      $             * dbl_mb(iefc_q+ich2-1) 
      $             * (2.0d0*zeta12/sqrt(pi)/(rr**2)
      $                * exp(-(zeta12*rr)**2)
-     $                - derf(zeta12*rr)/(rr**3))
+     $                - erf(zeta12*rr)/(rr**3))
             else
               call errquit("grad_hnd_cos: panic",
      $                     do_cosmo_model,UERR)
diff --git a/src/solvation/hnd_cosmo_lib.F b/src/solvation/hnd_cosmo_lib.F
index eb6a9a7c95..f686bad4b3 100644
--- a/src/solvation/hnd_cosmo_lib.F
+++ b/src/solvation/hnd_cosmo_lib.F
@@ -1818,7 +1818,6 @@ c
       double precision zero, one, two
       parameter (zero=0.0d0, one=1.0d0, two=2.0d0)
       double precision pi
-      double precision derf
 c
       pi    =acos(-1.0d0)
       allefc=zero
@@ -1880,7 +1879,7 @@ c
               if (dij.lt.1.0d-8) then
                 aij=2.0d0*zetaij/sqrt(pi)
               else
-                aij=derf(zetaij*dij)/dij
+                aij=erf(zetaij*dij)/dij
               endif
               efcefc=efcefc+2*qi*aij*qj
            enddo
@@ -1920,7 +1919,6 @@ c
       parameter (one = 1.0d0)
 c
 c
-      double precision derf
       double precision factor, factor2
 
       double precision pi
@@ -1965,7 +1963,7 @@ c
             if (dij.lt.1.0d-5) then
               a(ief,jef)=factor2*zetaij*(1d0 - (zetaij*dij)**2/3d0)
             else
-              a(ief,jef)=derf(zetaij*dij)/dij
+              a(ief,jef)=erf(zetaij*dij)/dij
             endif
             a(jef,ief) = a(ief,jef)
           enddo
@@ -2005,7 +2003,6 @@ c
       parameter (zero=0.0d+00, one=1.0d+00)
 c
 c
-      double precision derf
 c
 c     Introduced a trivial replicated data parallelization of this
 c     matrix-vector multiplication
@@ -2042,7 +2039,7 @@ c
             if (dij.lt.1.0d-8) then
               aij=factor2*zetaij*(1d0 - (zetaij*dij)**2/3d0)
             else
-              aij=derf(zetaij*dij)/dij
+              aij=erf(zetaij*dij)/dij
             endif
             ax(i)=ax(i)+aij*x(j)
             ax(j)=ax(j)+aij*x(i)

From 45ab1cb48e5e67fdf689b67c159c2b37d033d170 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Fri, 13 Oct 2023 15:40:40 -0700
Subject: [PATCH 037/407] derf() obsoleted by erf() in fortran 2008

---
 src/util/util_erf.F | 3 +--
 1 file changed, 1 insertion(+), 2 deletions(-)

diff --git a/src/util/util_erf.F b/src/util/util_erf.F
index 52a6747fcb..210d00b808 100644
--- a/src/util/util_erf.F
+++ b/src/util/util_erf.F
@@ -42,8 +42,7 @@ c
       util_erf = f
 #else
       double precision x
-      double precision derf
-      util_erf=derf(x)
+      util_erf=erf(x)
 #endif
       return
       end 

From fea13a6d58fb79b866f13e13aaa74f49af78681a Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Fri, 13 Oct 2023 16:42:59 -0700
Subject: [PATCH 038/407] derfc replaced by erfc in recent fortran

---
 src/util/util_erf.F | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/util/util_erf.F b/src/util/util_erf.F
index 210d00b808..9fe8213e42 100644
--- a/src/util/util_erf.F
+++ b/src/util/util_erf.F
@@ -64,8 +64,8 @@ c
       util_erfc = 1.0d0-f
 #else
       double precision x
-      double precision derfc
-      util_erfc=derfc(x)
+      double precision erfc
+      util_erfc=erfc(x)
 #endif
       return
       end 

From ee905088c2b773883a6da2be548aa3079a18d2c1 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Fri, 13 Oct 2023 16:43:56 -0700
Subject: [PATCH 039/407] filter out warnings when V=-1

---
 src/config/makefile.h | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/src/config/makefile.h b/src/config/makefile.h
index 1e7c805b72..db46b9956f 100644
--- a/src/config/makefile.h
+++ b/src/config/makefile.h
@@ -2181,7 +2181,9 @@ ifneq ($(TARGET),LINUX)
                 FOPTIONS   += -ffast-math #-Wunused  
             endif
             ifeq ($(V),-1)
+                ifeq ($(FLANG_LT_17),true)
                 FOPTIONS += -w
+		endif
                 COPTIONS += -w
             else
                     ifneq ($(USE_FLANG),1)
@@ -3989,7 +3991,7 @@ endif
 #
 V = 0
 ACTUAL_FC := $(FC)
-NWFC_-1 = @echo "Compiling $<..."; $(ACTUAL_FC)
+NWFC_-1 = @echo "Compiling $<..."; $(ACTUAL_FC) 2> >(grep -v warning|grep -v  '\^\^' |grep -v previous\ ref >&2)
 NWFC_0 = @echo "Compiling $<..."; $(ACTUAL_FC)
 NWFC_1 = $(ACTUAL_FC)
 NWFC = $(NWFC_$(V))

From 67b92f617a7cc2f0e6e1a405996a7cea7ed5a5d5 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Fri, 13 Oct 2023 18:25:23 -0700
Subject: [PATCH 040/407] bash shell

---
 src/peigs/DEFS | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/peigs/DEFS b/src/peigs/DEFS
index 8be24aa44d..765331d93a 100644
--- a/src/peigs/DEFS
+++ b/src/peigs/DEFS
@@ -45,7 +45,7 @@ else
 peigs_LIB	= $(TOPDIR)/lib/$(NWCHEM_TARGET)_$(NWCHEM_TARGET_CPU)/libpeigs.a
 endif
 
-SHELL		= /bin/sh
+SHELL		= /usr/bin/env bash
 
 peigs_OBJDIR	 = $(peigs_DIR)/o
 peigs_HDIR	 = $(peigs_DIR)/h

From 881b50001278d35fb9f2887606677ef691c1cc5b Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Fri, 13 Oct 2023 19:18:21 -0700
Subject: [PATCH 041/407] save option for flang-new-17

---
 src/geom/GNUmakefile | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/src/geom/GNUmakefile b/src/geom/GNUmakefile
index 7f68767ab9..7c4ec2c092 100644
--- a/src/geom/GNUmakefile
+++ b/src/geom/GNUmakefile
@@ -16,6 +16,9 @@ include ../config/makefile.h
 include ../config/makelib.h
 
 
+  ifeq ($(FC),flang-new-17)
+            FOPTIONS += -fno-automatic
+  endif
   ifeq ($(_FC),pgf90)
             FOPTIONS += -Mnorecursive
   endif

From a8c5ea40214d5f5660baac20e76ef6bc6288e17b Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Sat, 14 Oct 2023 09:08:41 -0700
Subject: [PATCH 042/407] use open iostat to bypass flang failure

---
 src/nwdft/lr_tddft/tddft_analysis.F | 5 ++++-
 1 file changed, 4 insertions(+), 1 deletion(-)

diff --git a/src/nwdft/lr_tddft/tddft_analysis.F b/src/nwdft/lr_tddft/tddft_analysis.F
index 0fe4880fa5..6d6d13712c 100644
--- a/src/nwdft/lr_tddft/tddft_analysis.F
+++ b/src/nwdft/lr_tddft/tddft_analysis.F
@@ -199,6 +199,7 @@ c
       double precision s2_save(nroots) 
       logical lstores2
       double precision s2_tmp(nroots)
+      integer ioserr
 c
 c     MN solvation models --> 
 c
@@ -1845,7 +1846,9 @@ c
          write(luout,*) "fn_civecs: ",fn_civecs
          call util_file_name_resolve(fn_civecs, .false.)
          open(unit=69,file=fn_civecs,form='unformatted',
-     1             status='unknown')
+     1             status='unknown',
+     $        iostat=ioserr)
+         write(luout,*) ' open iostat ',ioserr
          write(LuOut,2010) fn_civecs
          rewind(69)
          write(69) tda

From f9cfbc7096aaff7f92c03e99470eddc0df2b348d Mon Sep 17 00:00:00 2001
From: Jeff Hammond <jeff.science@gmail.com>
Date: Mon, 16 Oct 2023 09:48:23 +0300
Subject: [PATCH 043/407] derf -> erf

---
 src/nwpw/nwpwlib/nwpwxc/nwpwxc_x_att.F | 6 +++---
 src/nwpw/nwpwlib/nwpwxc/nwpwxc_x_bnl.F | 8 ++++----
 src/nwpw/nwpwlib/nwpwxc/nwpwxc_x_m11.F | 4 ++--
 src/solvation/hnd_coschg.F             | 1 -
 4 files changed, 9 insertions(+), 10 deletions(-)

diff --git a/src/nwpw/nwpwlib/nwpwxc/nwpwxc_x_att.F b/src/nwpw/nwpwlib/nwpwxc/nwpwxc_x_att.F
index 7bcc9ca06d..a57cff7b88 100644
--- a/src/nwpw/nwpwlib/nwpwxc/nwpwxc_x_att.F
+++ b/src/nwpw/nwpwlib/nwpwxc/nwpwxc_x_att.F
@@ -61,7 +61,7 @@ c
       double precision a_first,a2_first,btmp_first, btmp1
 c
       double precision sqrt_pi,t1,t2,t3,t4,t5,t6,t7
-      double precision alpha,beta, DERF
+      double precision alpha,beta
       double precision f10, f01, b_first
 
       Parameter (sqrt_pi = 1.77245385090552d0)
@@ -132,7 +132,7 @@ c            write(luout,*) 'a is medium'
 c             stop
              b = exp(-1d0/(4d0*a*a)) - 1d0
              c = 2d0*a*a*b + 0.5d0
-             btmp = (8d0/3d0)*a*(sqrt_pi*DERF(1/(2d0*a)) + 2d0*a*(b-c))
+             btmp = (8d0/3d0)*a*(sqrt_pi*ERF(1/(2d0*a)) + 2d0*a*(b-c))
              t1 = 1/a
              t2 = a*a
              t3 = 1/t2
@@ -141,7 +141,7 @@ c             stop
              t6 = t4 -2d0*t2*t5 - 1.5d0
              btmp_first = -t7*a *
      &       (2*a*(t4/(2*a**3) - 4d0*a*t5 - t1*t4) + 2d0*t6 -t3*t4) -
-     &         t7*(2*a*t6 + sqrt_pi*DERF(0.5d0*t1))
+     &         t7*(2*a*t6 + sqrt_pi*ERF(0.5d0*t1))
           else
 c            write(luout,*) 'a is large'
 c            stop
diff --git a/src/nwpw/nwpwlib/nwpwxc/nwpwxc_x_bnl.F b/src/nwpw/nwpwlib/nwpwxc/nwpwxc_x_bnl.F
index 5e5f0bb269..b3bd8013f2 100644
--- a/src/nwpw/nwpwlib/nwpwxc/nwpwxc_x_bnl.F
+++ b/src/nwpw/nwpwlib/nwpwxc/nwpwxc_x_bnl.F
@@ -192,7 +192,7 @@ c
 
       implicit none
 
-      double precision q,TwoSqrtPi,OneOverQ,q2,DERF
+      double precision q,TwoSqrtPi,OneOverQ,q2
       double precision nwpwxc_ValueOfPi
 
       OneOverQ = 1.0d0/q
@@ -209,7 +209,7 @@ c
          return
       end if
 
-      nwpwxc_HqBNL=1.0d0-q*2.0d0/3.0d0*(TwoSqrtPi*DERF(OneOverQ)-q+
+      nwpwxc_HqBNL=1.0d0-q*2.0d0/3.0d0*(TwoSqrtPi*ERF(OneOverQ)-q+
      $     q*(q2-2.0d0)*(1.0d0-exp(-OneOverQ*OneOverQ)))
 
       return
@@ -265,7 +265,7 @@ c
 
       implicit none
 
-      double precision q,OneOverQ,q2,q3,DERF
+      double precision q,OneOverQ,q2,q3
       double precision nwpwxc_ValueOfPi
 
       OneOverQ = 1.0d0/q
@@ -280,7 +280,7 @@ c
 
       nwpwxc_HqBNLPrime = 4.0d0/3.0d0*(q*(exp(-OneOverQ*OneOverQ)*
      $     (2.0d0*q2-1.0d0)+(3.0d0-2.0d0*q2))-dsqrt(nwpwxc_ValueOfPi())*
-     $     DERF(OneOverQ))
+     $     ERF(OneOverQ))
 
       return
       end
diff --git a/src/nwpw/nwpwlib/nwpwxc/nwpwxc_x_m11.F b/src/nwpw/nwpwlib/nwpwxc/nwpwxc_x_m11.F
index 8bcad11b81..f0a65cdf95 100644
--- a/src/nwpw/nwpwlib/nwpwxc/nwpwxc_x_m11.F
+++ b/src/nwpw/nwpwlib/nwpwxc/nwpwxc_x_m11.F
@@ -1785,8 +1785,8 @@ c
       tmu2 = tmu*tmu
       tmu3 = tmu*tmu2
 c
-      W    = DExp(-F1o4/tmu2)
-      ERFV = DErf( F1o2/tmu)
+      W    = Exp(-F1o4/tmu2)
+      ERFV = Erf( F1o2/tmu)
       dtmudR = -F1o3*tmu / Rho
 c
       Fsr = F1-F4o3*tmu*(-F6*tmu+F8*tmu3+W*
diff --git a/src/solvation/hnd_coschg.F b/src/solvation/hnd_coschg.F
index ce2e1f4907..c67da779b8 100644
--- a/src/solvation/hnd_coschg.F
+++ b/src/solvation/hnd_coschg.F
@@ -563,7 +563,6 @@ c
       logical stat
       logical oprint_energies
 c
-      double precision derf
       logical util_io_unit
       external util_io_unit
 c

From cac4167734f6729c8ff4e1528dc57c2f3297016a Mon Sep 17 00:00:00 2001
From: Jeff Hammond <jeff.science@gmail.com>
Date: Mon, 16 Oct 2023 09:55:17 +0300
Subject: [PATCH 044/407] system->util_system

---
 src/nwpw/nwpwlib/nwpwxc/nwpwxc_vdw3b.F | 8 ++++++--
 1 file changed, 6 insertions(+), 2 deletions(-)

diff --git a/src/nwpw/nwpwlib/nwpwxc/nwpwxc_vdw3b.F b/src/nwpw/nwpwlib/nwpwxc/nwpwxc_vdw3b.F
index 773b07f6f9..3b6c406fd5 100644
--- a/src/nwpw/nwpwlib/nwpwxc/nwpwxc_vdw3b.F
+++ b/src/nwpw/nwpwlib/nwpwxc/nwpwxc_vdw3b.F
@@ -1114,6 +1114,8 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccccccc
       real*8 xx(10),gsum,x,y,z
       real*8, dimension(:,:), allocatable :: gr
       logical ex
+      integer util_system
+      external util_system
 
       allocate(gr(3,nat))
 
@@ -1192,7 +1194,8 @@ c write file gradient
       close(42)
       close(43)
 
-      call system('mv gradient.tmp gradient')
+      if (util_system('mv gradient.tmp gradient').ne.0)
+     & call errquit('nwpwxc_vdw3b: util_system failed',1197,0)
 
 c write file energy
       j=1
@@ -1225,7 +1228,8 @@ c write file energy
       close(42)
       close(43)
 
-      call system('mv energy.tmp energy')
+      if (util_system('mv energy.tmp energy').ne.0)
+     & call errquit('nwpwxc_vdw3b: util_system failed',1231,0)
 
       end subroutine nwpwxc_wregrad
 

From 3c61fc928b357c7c069b24e919cc16a4d4a498a3 Mon Sep 17 00:00:00 2001
From: Jeff Hammond <jeff.science@gmail.com>
Date: Mon, 16 Oct 2023 10:36:19 +0300
Subject: [PATCH 045/407] start adding a wrapper for getlogin_r

some compilers do not support getlog or pxfgetlogin
---
 src/util/util_getlog.F | 20 ++++++++++++++++++++
 1 file changed, 20 insertions(+)
 create mode 100644 src/util/util_getlog.F

diff --git a/src/util/util_getlog.F b/src/util/util_getlog.F
new file mode 100644
index 0000000000..f96fd31f33
--- /dev/null
+++ b/src/util/util_getlog.F
@@ -0,0 +1,20 @@
+! unfinished
+      subroutine util_getlog(arg)
+          use iso_c_binding, only: c_char, c_null_char, c_size_t
+          implicit none
+          character*(*), intent(inout) :: arg
+          interface
+            integer function getlogin_r(buf,bufsize) 
+     &                       bind(C, name="getlogin_r")
+              use iso_c_binding, only: c_char, c_size_t
+              character(kind=c_char), intent(inout) :: buf(*)
+              integer(kind=c_size_t), intent(in), value :: bufsize
+            end function
+          end interface
+          integer :: rc
+          integer(kind=c_size_t), parameter :: bufsize = 1024
+          character(kind=c_char) :: buf(bufsize)
+          buf = c_null_char
+          rc = getlogin_r(buf,bufsize)
+          print*,size(arg)
+      end subroutine util_getlog

From a8199b54325f9c2de8fc7e0111a844425b8bf666 Mon Sep 17 00:00:00 2001
From: Jeff Hammond <jeff.science@gmail.com>
Date: Mon, 16 Oct 2023 10:50:08 +0300
Subject: [PATCH 046/407] LOGNAME workaround for GETLOG

---
 src/argos/argos_prep_wrttop.F    |  6 ++++++
 src/argos/argos_prepare_wrttop.F |  5 +++++
 src/argos/argos_space_wtmro.F    |  5 +++++
 src/argos/argos_space_wtrst.F    |  5 +++++
 src/config/makefile.h            |  5 ++++-
 src/prepar/pre_wrttop.F          |  5 +++++
 src/space/sp_init.F              | 10 ++++++++++
 7 files changed, 40 insertions(+), 1 deletion(-)

diff --git a/src/argos/argos_prep_wrttop.F b/src/argos/argos_prep_wrttop.F
index 0b4c6d4704..b2eb6232f3 100644
--- a/src/argos/argos_prep_wrttop.F
+++ b/src/argos/argos_prep_wrttop.F
@@ -182,6 +182,12 @@ c
       call swatch(topdat,toptim)
 #ifdef USE_POSIXF
       call pxfgetlogin(user, ilen, ierror)
+#elif USE_GETENV_LOGNAME
+!     From https://linux.die.net/man/3/getlogin:
+!     For most purposes, it is more useful to use the environment variable
+!     LOGNAME to find out who the user is. This is more flexible precisely
+!     because the user can set LOGNAME arbitrarily.
+      call util_getenv('LOGNAME',user)
 #else
       call getlog(user)
 #endif
diff --git a/src/argos/argos_prepare_wrttop.F b/src/argos/argos_prepare_wrttop.F
index 37573c6be0..2982c302fb 100644
--- a/src/argos/argos_prepare_wrttop.F
+++ b/src/argos/argos_prepare_wrttop.F
@@ -182,6 +182,11 @@ c
       call swatch(topdat,toptim)
 #ifdef USE_POSIXF
       call pxfgetlogin(user, ilen, ierror)
+#elif USE_GETENV_LOGNAME
+!     From https://linux.die.net/man/3/getlogin:
+!     For most purposes, it is more useful to use the environment variable
+!     LOGNAME to find out who the user is. This is more flexible precisely
+!     because the user can set LOGNAME arbitrarily.
 #else
       call getlog(user)
 #endif
diff --git a/src/argos/argos_space_wtmro.F b/src/argos/argos_space_wtmro.F
index ac55bc6d2b..46e371cdb5 100644
--- a/src/argos/argos_space_wtmro.F
+++ b/src/argos/argos_space_wtmro.F
@@ -28,6 +28,11 @@ c
       call swatch(rdate,rtime)
 #ifdef USE_POSIXF
       call pxfgetlogin(user, ilen, ierror)
+#elif USE_GETENV_LOGNAME
+!     From https://linux.die.net/man/3/getlogin:
+!     For most purposes, it is more useful to use the environment variable
+!     LOGNAME to find out who the user is. This is more flexible precisely
+!     because the user can set LOGNAME arbitrarily.
 #else
       call getlog(user)
 #endif
diff --git a/src/argos/argos_space_wtrst.F b/src/argos/argos_space_wtrst.F
index 1d30a12037..23f7f60ad9 100644
--- a/src/argos/argos_space_wtrst.F
+++ b/src/argos/argos_space_wtrst.F
@@ -39,6 +39,11 @@ c
       call swatch(rdate,rtime)
 #ifdef USE_POSIXF
       call pxfgetlogin(user, ilen, ierror)
+#elif USE_GETENV_LOGNAME
+!     From https://linux.die.net/man/3/getlogin:
+!     For most purposes, it is more useful to use the environment variable
+!     LOGNAME to find out who the user is. This is more flexible precisely
+!     because the user can set LOGNAME arbitrarily.
 #else
       call getlog(user)
 #endif
diff --git a/src/config/makefile.h b/src/config/makefile.h
index db46b9956f..f6cd4e44e9 100644
--- a/src/config/makefile.h
+++ b/src/config/makefile.h
@@ -3129,7 +3129,10 @@ ifneq ($(TARGET),LINUX)
             EXTRA_LIBS += -lm
             DEFINES  += -DUSE_FLANG
         endif
-
+        # Jeff: F18 does not support GETLOG _or_ PXF
+        ifeq ($(USE_FLANG),1)
+           DEFINES  += -DUSE_GETENV_LOGNAME
+        endif
     endif
 
 endif
diff --git a/src/prepar/pre_wrttop.F b/src/prepar/pre_wrttop.F
index d7221b50b7..0060f78e4e 100644
--- a/src/prepar/pre_wrttop.F
+++ b/src/prepar/pre_wrttop.F
@@ -182,6 +182,11 @@ c
       call swatch(topdat,toptim)
 #ifdef USE_POSIXF
       call pxfgetlogin(user, ilen, ierror)
+#elif USE_GETENV_LOGNAME
+!     From https://linux.die.net/man/3/getlogin:
+!     For most purposes, it is more useful to use the environment variable
+!     LOGNAME to find out who the user is. This is more flexible precisely
+!     because the user can set LOGNAME arbitrarily.
 #else
       call getlog(user)
 #endif
diff --git a/src/space/sp_init.F b/src/space/sp_init.F
index e76298a844..4d2a45cf39 100644
--- a/src/space/sp_init.F
+++ b/src/space/sp_init.F
@@ -2355,6 +2355,11 @@ c
       call swatch(rdate,rtime)
 #ifdef USE_POSIXF
       call pxfgetlogin(user, ilen, ierror)
+#elif USE_GETENV_LOGNAME
+!     From https://linux.die.net/man/3/getlogin:
+!     For most purposes, it is more useful to use the environment variable
+!     LOGNAME to find out who the user is. This is more flexible precisely
+!     because the user can set LOGNAME arbitrarily.
 #else
       call getlog(user)
 #endif
@@ -3939,6 +3944,11 @@ c
       call swatch(rdate,rtime)
 #ifdef USE_POSIXF
       call pxfgetlogin(user, ilen, ierror)
+#elif USE_GETENV_LOGNAME
+!     From https://linux.die.net/man/3/getlogin:
+!     For most purposes, it is more useful to use the environment variable
+!     LOGNAME to find out who the user is. This is more flexible precisely
+!     because the user can set LOGNAME arbitrarily.
 #else
       call getlog(user)
 #endif

From 4e0d2f783805dd0c1b3bd2f3e91943182a749fda Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Mon, 16 Oct 2023 10:16:23 -0700
Subject: [PATCH 047/407] removed erroneous last commit [ci skip]

---
 contrib/git.nwchem/github_actions_tahoma.txt | 23 --------------------
 1 file changed, 23 deletions(-)

diff --git a/contrib/git.nwchem/github_actions_tahoma.txt b/contrib/git.nwchem/github_actions_tahoma.txt
index 5e9adbd5fc..fc4d223d74 100644
--- a/contrib/git.nwchem/github_actions_tahoma.txt
+++ b/contrib/git.nwchem/github_actions_tahoma.txt
@@ -41,29 +41,6 @@ jobs:
         MPIRUN_NPOPT: -n
         NWCHEM_EXECUTABLE: "singularity exec /big_scratch/nwchems.img nwchem "
     steps:
-      - name: pkg cleanup
-        run: |
-          df -h
-          if [[ $(uname -s) == "Linux" ]]; then
-          ubuntu_ver=$(cat /etc/os-release | grep VERSION_ID |cut -d \" -f 2)
-          dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -n
-          sudo apt-get purge -y azure-cli || true
-          sudo apt-get purge -y google-cloud-cli microsoft-edge-stable dotnet-sdk-7.0 dotnet-sdk-6.0 google-chrome-stable firefox
-          sudo apt-get purge -y temurin-17-jdk temurin-11-jdk temurin-8-jdk
-          if [[ $ubuntu_ver == "20.04" ]]; then
-          sudo apt-get purge -y llvm-12-dev llvm-11-dev llvm-10-dev
-          sudo apt-get purge -y hhvm
-          sudo apt-get purge -y libgl1-mesa-dri
-          fi
-          if [[ $ubuntu_ver == "22.04" ]]; then
-          sudo apt-get purge -y llvm-13-dev llvm-14-dev llvm-15-dev
-          fi
-          sudo apt-get -y clean
-          sudo apt-get autoremove -y 
-          dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -n
-          df -h
-          fi
-        shell: bash
       - name: nwchem version tag
         run: |
           if [[ ${{ matrix.branch }} ==  master ]]; then

From a598ce4c63fdbfa50f73b1a6255e184ac09f9655 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Mon, 16 Oct 2023 10:58:18 -0700
Subject: [PATCH 048/407] -m64 flag gcc missing on loong64
 https://buildd.debian.org/status/fetch.php?pkg=nwchem&arch=loong64&ver=7.2.1-2&stamp=1697224746&raw=0

---
 src/config/makefile.h | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/src/config/makefile.h b/src/config/makefile.h
index f6cd4e44e9..3702fbfb1e 100644
--- a/src/config/makefile.h
+++ b/src/config/makefile.h
@@ -2131,6 +2131,9 @@ ifneq ($(TARGET),LINUX)
             CFLAGS_FORGA   = -mabi=64
         endif
 
+        ifeq ($(_CPU),loong64)
+            DONTHAVEM64OPT=Y
+        endif
         ifeq ($(_CPU),riscv64)
             DONTHAVEM64OPT=Y
             COPTIONS   =  -march=rv64gc -mabi=lp64d

From 0343174c22406df6acf87d71449768537512dfb7 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Mon, 16 Oct 2023 10:58:51 -0700
Subject: [PATCH 049/407] replaced system() with util_system()

---
 src/nwpw/nwpwlib/nwpwxc/nwpwxc_vdw3a.patch | 11 ++++++++++-
 1 file changed, 10 insertions(+), 1 deletion(-)

diff --git a/src/nwpw/nwpwlib/nwpwxc/nwpwxc_vdw3a.patch b/src/nwpw/nwpwlib/nwpwxc/nwpwxc_vdw3a.patch
index e4f1974ba2..4b8f61fc3d 100644
--- a/src/nwpw/nwpwlib/nwpwxc/nwpwxc_vdw3a.patch
+++ b/src/nwpw/nwpwlib/nwpwxc/nwpwxc_vdw3a.patch
@@ -1,5 +1,5 @@
 --- dftd3.f	2016-06-07 18:30:18.000000000 -0700
-+++ nwpwxc_vdw3a.F	2022-04-21 18:29:00.016746797 -0700
++++ nwpwxc_vdw3a.F	2023-10-16 10:55:00.981252161 -0700
 @@ -25,9 +25,36 @@
  
  C For the GNU General Public License, see <http://www.gnu.org/licenses/>
@@ -874,6 +874,15 @@
           if(nn.eq.6) then
                       s6  =xx(1)
                       rs6 =xx(2)
+@@ -1529,7 +1613,7 @@
+       return
+       endif 
+ ! read parameter file from home directory
+-      call system('hostname > .tmpx')
++      call util_system('hostname > .tmpx')
+       open(unit=43,file='.tmpx')
+       read(43,'(a)')ftmp
+       close(43,status='delete')
 @@ -1540,7 +1624,7 @@
        if(ex)then
           open(unit=42,file=dtmp)

From e6df4af0af1acc5b065d0e5a25379d3bf67ca4fd Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Mon, 16 Oct 2023 13:47:33 -0700
Subject: [PATCH 050/407] modules=tinyqmpw for flang-new-17

---
 .github/workflows/github_actions.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
index a2eaaeeb61..d7332b88c4 100644
--- a/.github/workflows/github_actions.yml
+++ b/.github/workflows/github_actions.yml
@@ -369,7 +369,7 @@ jobs:
             experimental: true
             mpi_impl: mpich
             armci_network: MPI-TS
-            nwchem_modules: "nwdft driver solvation"
+            nwchem_modules: "tinyqmpw"
             fc: flang-new-17
       fail-fast: false
     env:

From 3fb159631fd4238654e49fdf5225cb977b91011a Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Mon, 16 Oct 2023 13:48:33 -0700
Subject: [PATCH 051/407] fixes for USE_INTERNALBLAS=1

---
 src/config/makefile.h                 | 9 ++++++++-
 src/libext/scalapack/build_scalapa.sh | 3 +++
 2 files changed, 11 insertions(+), 1 deletion(-)

diff --git a/src/config/makefile.h b/src/config/makefile.h
index 3702fbfb1e..ec4f28e86a 100644
--- a/src/config/makefile.h
+++ b/src/config/makefile.h
@@ -251,6 +251,9 @@ endif
 #JN: under the new structure, tools should be listed first as
 # their header files are needed for dependency analysis of
 # other NWChem modules
+ifdef USE_INTERNALBLAS
+    NW_CORE_SUBDIRS += blas lapack
+endif
 ifdef USE_LIBXC
     NW_CORE_SUBDIRS += libext
 endif
@@ -280,6 +283,10 @@ ifdef BUILD_OPENBLAS
     BLAS_LIB=$(BLASOPT)
 endif
 
+ifdef USE_INTERNALBLAS
+    BLASOPT=-L$(NWCHEM_TOP)/lib/$(NWCHEM_TARGET)/ -lnwcblas
+    LAPACK_LIB=-L$(NWCHEM_TOP)/lib/$(NWCHEM_TARGET)/ -lnwclapack
+endif
 
 ifdef BUILD_SCALAPACK
     NW_CORE_SUBDIRS += libext
@@ -3906,7 +3913,7 @@ MKDIR = mkdir
 #extract defines to be used with linear algebra libraries
 ifdef USE_INTERNALBLAS
     DEFINES += -DBLAS_NOTHREADS
-    BLAS_SIZE=8
+#    BLAS_SIZE=8
 endif
 ifdef BUILD_OPENBLAS
     DEFINES += -DOPENBLAS
diff --git a/src/libext/scalapack/build_scalapa.sh b/src/libext/scalapack/build_scalapa.sh
index 16195c685e..2f4dac9859 100755
--- a/src/libext/scalapack/build_scalapa.sh
+++ b/src/libext/scalapack/build_scalapa.sh
@@ -140,6 +140,9 @@ ln -sf scalapack-$COMMIT scalapack
 #tar xzf scalapack.tgz
 cd scalapack
 # macos accelerate does not contain dcombossq
+if [[  ! -z "$USE_INTERNALBLAS" ]]; then
+    export USE_DCOMBSSQ=1
+fi
 if [[ $(echo "$LAPACK_LIB" |awk '/Accelerate/ {print "Y"; exit}' ) == "Y" ]]; then
     export USE_DCOMBSSQ=1
 fi

From f449c92c6b91d45d20981ef426a9a026ba98c46c Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Mon, 16 Oct 2023 14:11:48 -0700
Subject: [PATCH 052/407] fixes for USE_INTERNALBLAS=1

---
 src/libext/scalapack/build_scalapa.sh | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/libext/scalapack/build_scalapa.sh b/src/libext/scalapack/build_scalapa.sh
index 2f4dac9859..e797bddff2 100755
--- a/src/libext/scalapack/build_scalapa.sh
+++ b/src/libext/scalapack/build_scalapa.sh
@@ -142,6 +142,7 @@ cd scalapack
 # macos accelerate does not contain dcombossq
 if [[  ! -z "$USE_INTERNALBLAS" ]]; then
     export USE_DCOMBSSQ=1
+    BLASOPT="-L${NWCHEM_TOP}/lib/${NWCHEM_TARGET} -lnwclapack -lnwcblas"
 fi
 if [[ $(echo "$LAPACK_LIB" |awk '/Accelerate/ {print "Y"; exit}' ) == "Y" ]]; then
     export USE_DCOMBSSQ=1

From 4ad3172766402c79d3c3cdd0f622ad24baa43853 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 17 Oct 2023 08:53:27 -0700
Subject: [PATCH 053/407] 7.2.1

---
 src/config/makefile.h | 2 +-
 src/nwchem.F          | 6 +++---
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/src/config/makefile.h b/src/config/makefile.h
index ec4f28e86a..ecd3c11445 100644
--- a/src/config/makefile.h
+++ b/src/config/makefile.h
@@ -19,7 +19,7 @@
 # For development tree 
 #RELEASE := 
 # For current release tree
-RELEASE := 7.2.0
+RELEASE := 7.2.1
 
 #
 ifndef NWCHEM_TOP
diff --git a/src/nwchem.F b/src/nwchem.F
index 20b2ae6740..e3bfbda6fd 100644
--- a/src/nwchem.F
+++ b/src/nwchem.F
@@ -30,7 +30,7 @@ c
 c  $Id$
 c
 c  ======================================================================================================
-C> \mainpage Northwest Computational Chemistry Package (NWChem) 7.2.0
+C> \mainpage Northwest Computational Chemistry Package (NWChem) 7.2.1
 C>
 C> NWChem is an open-source computational chemistry package distributed under the terms of
 C> the Educational Community License (ECL) 2.0
@@ -470,7 +470,7 @@ c
       write(LuOut,*)
       write(LuOut,*)
       call util_print_centered(LuOut,
-     $     'Northwest Computational Chemistry Package (NWChem) 7.2.0',
+     $     'Northwest Computational Chemistry Package (NWChem) 7.2.1',
      $     40, .true.)
       write(LuOut,*)
       write(LuOut,*)
@@ -566,7 +566,7 @@ C
 C  Print version information to ecce.out file
 C
       compiled(inp_strlen(compiled)+1:inp_strlen(compiled)+25) = 
-     $         ' Version 7.2.0'
+     $         ' Version 7.2.1'
       call ecce_print_version(compiled(1:inp_strlen(compiled)))
 C
       If ( Inp_StrLen(BatchID) .gt. 0) then

From 13a43f8e54f24137b93feb8689aa31beed266617 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 17 Oct 2023 10:16:56 -0700
Subject: [PATCH 054/407] uname -m=loongarch64
 https://github.com/nwchemgit/nwchem/issues/864#issuecomment-1765910539

---
 src/config/makefile.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/config/makefile.h b/src/config/makefile.h
index ecd3c11445..059614b95f 100644
--- a/src/config/makefile.h
+++ b/src/config/makefile.h
@@ -2138,7 +2138,7 @@ ifneq ($(TARGET),LINUX)
             CFLAGS_FORGA   = -mabi=64
         endif
 
-        ifeq ($(_CPU),loong64)
+        ifeq ($(_CPU),loongarch64)
             DONTHAVEM64OPT=Y
         endif
         ifeq ($(_CPU),riscv64)

From d204cdb8dae6cb01f813c8817a87b74e8e7a24dd Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 17 Oct 2023 10:24:58 -0700
Subject: [PATCH 055/407] updates for MacOS flang-new version 17

---
 src/libext/openblas/build_openblas.sh | 14 ++++++++++----
 1 file changed, 10 insertions(+), 4 deletions(-)

diff --git a/src/libext/openblas/build_openblas.sh b/src/libext/openblas/build_openblas.sh
index 3fe2ccbe5e..16615829e9 100755
--- a/src/libext/openblas/build_openblas.sh
+++ b/src/libext/openblas/build_openblas.sh
@@ -1,4 +1,4 @@
-#!/usr/bin/env bash
+!/usr/bin/env bash
 #set -v
 arch=`uname -m`
 VERSION=0.3.24
@@ -25,7 +25,7 @@ cd OpenBLAS
 #patch -p0 -s -N < ../makesys.patch
 #patch -p0 -s -N < ../icc_avx512.patch
 # patch for pgi/nvfortran missing -march=armv8
-patch -p0 -s -N < ../arm64_fopt.patch
+#patch -p0 -s -N < ../arm64_fopt.patch
 #patch -p1 -s -N < ../9402df5604e69f86f58953e3883f33f98c930baf.patch
 patch -p0 -s -N < ../crayftn.patch
 patch -p0 -s -N < ../f_check.patch
@@ -152,6 +152,12 @@ elif  [[ -n ${FC} ]] && [[ $(../../../config/strip_compiler.sh "${FC}") == "flan
         if [[ ${BLAS_SIZE} == 8 ]]; then
            LAPACK_FPFLAGS_VAL+=" -fdefault-integer-8"
 	fi
+	FLANG_VERSION=$(${FC} --version |head -1 | sed 's/^.*\(version\)//'|cut -d . -f 1)
+	if [[ ${FLANG_VERSION} -lt 17 ]]; then
+	    FLANG_GE_17="false"
+	else
+	    FLANG_GE_17="true"
+	fi
 elif  [[ "${_FC}" == "crayftn" ]] ; then
 #    FORCETARGET+=' F_COMPILER=FLANG '
     LAPACK_FPFLAGS_VAL=" -s integer64 -ef "
@@ -254,8 +260,8 @@ echo output redirected to libext/openblas/OpenBLAS/openblas.log
 echo
 if [[ ${_FC} == xlf ]]; then
  $MYMAKE FC="xlf -qextname" $FORCETARGET  LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL"  INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=$MYNTS NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT" libs netlib $MAKEJ >& openblas.log
-elif [[ ${FC} == flang-new-17 ]]; then
- $MYMAKE FC=$FC CC=$CC HOSTCC=gcc $FORCETARGET FCOMMON_OPT="$LAPACK_FPFLAGS_VAL" LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL"  INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=128 NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT"  libs netlib $MAKEJ >& openblas.log
+elif [[ ${FLANG_GE_17} == "true" ]]; then
+ $MYMAKE FC=$FC CC=$CC HOSTCC=gcc $FORCETARGET FCOMMON_OPT="$LAPACK_FPFLAGS_VAL" LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL"  INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=128 NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT"  libs netlib  $MAKEJ >& openblas.log
 else
  $MYMAKE FC=$FC CC=$CC HOSTCC=gcc $FORCETARGET  LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL"  INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=128 NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT"  libs netlib $MAKEJ >& openblas.log
 fi

From bfaaed3a28dc7a4b431df9d17aa4b3e9e3163eca Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 17 Oct 2023 10:25:28 -0700
Subject: [PATCH 056/407] updates for MacOS flang-new version 17

---
 src/config/makefile.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/config/makefile.h b/src/config/makefile.h
index 059614b95f..1b39e2c480 100644
--- a/src/config/makefile.h
+++ b/src/config/makefile.h
@@ -2219,7 +2219,7 @@ ifneq ($(TARGET),LINUX)
 
                 GNU_GE_4_6=true
                 FOPTIONS+=-fno-backslash
-                FLANG_VERSION=$(shell $(FC) --version |head -1 |cut -d ' ' -f 4 |cut -d . -f 1)
+                FLANG_VERSION=$(shell $(FC) --version |head -1 || sed 's/^.*\(version\)//'|cut -d . -f 1)
                 FLANG_LT_17 = $(shell [ $(FLANG_VERSION) -lt 17 ] && echo true)
                 ifeq ($(FLANG_LT_17),true)
                     FOPTIONS+=-mcmodel=medium

From fbfecf37b6c8246d52177795184993aac2264c28 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 17 Oct 2023 11:37:14 -0700
Subject: [PATCH 057/407] grab util/errquit.fh before make depend

---
 src/blas/GNUmakefile | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/blas/GNUmakefile b/src/blas/GNUmakefile
index 9d71cd874e..b5ae98ae38 100644
--- a/src/blas/GNUmakefile
+++ b/src/blas/GNUmakefile
@@ -5,6 +5,7 @@ endif
 include ../config/makefile.h
 
        LIBRARY = libnwcblas.a
+       LIB_INCLUDES = -I../util
 
 #
 # USE both double and single now (short term solution for added single precision

From 974496990619b1c2e3eabc632f7b1ccd38db268e Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 17 Oct 2023 11:46:10 -0700
Subject: [PATCH 058/407] exit when neither wget nor curl are available

---
 src/tools/get-tools-github | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/tools/get-tools-github b/src/tools/get-tools-github
index 61f60d369c..b72895d3fe 100755
--- a/src/tools/get-tools-github
+++ b/src/tools/get-tools-github
@@ -38,7 +38,7 @@ function ga_download()
 	        echo " "
 	        echo "wget or curl required for downloading GA tar file" 
 	        echo " "
-	        return 1
+	        exit 1
             fi
 	fi
 # check tar.gz integrity	

From b66a632d026bed13fe7cabd5613947958c1a36a6 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 17 Oct 2023 12:19:40 -0700
Subject: [PATCH 059/407] remove errquit from xerbla

---
 src/blas/GNUmakefile | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/blas/GNUmakefile b/src/blas/GNUmakefile
index b5ae98ae38..a084e00459 100644
--- a/src/blas/GNUmakefile
+++ b/src/blas/GNUmakefile
@@ -5,7 +5,7 @@ endif
 include ../config/makefile.h
 
        LIBRARY = libnwcblas.a
-       LIB_INCLUDES = -I../util
+#       LIB_INCLUDES = -I../util
 
 #
 # USE both double and single now (short term solution for added single precision

From 2b30fc57cdcf954592e1c3b3de38efd7784e3952 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 18 Oct 2023 16:05:30 -0700
Subject: [PATCH 060/407] remove errquit from xerbla

---
 src/blas/double/xerbla.F | 4 +---
 1 file changed, 1 insertion(+), 3 deletions(-)

diff --git a/src/blas/double/xerbla.F b/src/blas/double/xerbla.F
index d2354efeb9..a8346ddc61 100644
--- a/src/blas/double/xerbla.F
+++ b/src/blas/double/xerbla.F
@@ -1,5 +1,4 @@
       SUBROUTINE XERBLA( SRNAME, INFO )
-#include "errquit.fh"
 *
 *  -- LAPACK auxiliary routine (version 2.0) --
 *     Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd.,
@@ -40,8 +39,7 @@ c
 *
       WRITE( *, FMT = 9999 )SRNAME, INFO
 *
-*      STOP
-      call errquit('xerbla:double: lapack error',911, BASIS_ERR)
+      STOP
 *
  9999 FORMAT( ' ** On entry to ', A6, ' parameter number ', I2, ' had ',
      $      'an illegal value' )

From dc4a04bda86c1cafa21367330e2f8ad59dbfffac Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 19 Oct 2023 16:06:02 -0700
Subject: [PATCH 061/407] util_getenv
 https://github.com/nwchemgit/nwchem/pull/887#issuecomment-1771380763

---
 src/argos/argos_prepare_wrttop.F | 1 +
 src/argos/argos_space_wtrst.F    | 1 +
 2 files changed, 2 insertions(+)

diff --git a/src/argos/argos_prepare_wrttop.F b/src/argos/argos_prepare_wrttop.F
index 2982c302fb..4a0c412dd0 100644
--- a/src/argos/argos_prepare_wrttop.F
+++ b/src/argos/argos_prepare_wrttop.F
@@ -187,6 +187,7 @@ c
 !     For most purposes, it is more useful to use the environment variable
 !     LOGNAME to find out who the user is. This is more flexible precisely
 !     because the user can set LOGNAME arbitrarily.
+      call util_getenv('LOGNAME',user)
 #else
       call getlog(user)
 #endif
diff --git a/src/argos/argos_space_wtrst.F b/src/argos/argos_space_wtrst.F
index 23f7f60ad9..6a732bbd07 100644
--- a/src/argos/argos_space_wtrst.F
+++ b/src/argos/argos_space_wtrst.F
@@ -44,6 +44,7 @@ c
 !     For most purposes, it is more useful to use the environment variable
 !     LOGNAME to find out who the user is. This is more flexible precisely
 !     because the user can set LOGNAME arbitrarily.
+      call util_getenv('LOGNAME',user)
 #else
       call getlog(user)
 #endif

From e9eec7c7174497e593d6d8dd10c42a1a65c12f70 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 19 Oct 2023 16:40:23 -0700
Subject: [PATCH 062/407] patch to avoid the error MA DBL_MB not alligned

---
 src/tools/ga_ma_align_patch.sh | 17 +++++++++++++++++
 src/tools/get-tools-github     |  1 +
 2 files changed, 18 insertions(+)
 create mode 100755 src/tools/ga_ma_align_patch.sh

diff --git a/src/tools/ga_ma_align_patch.sh b/src/tools/ga_ma_align_patch.sh
new file mode 100755
index 0000000000..f7706c5095
--- /dev/null
+++ b/src/tools/ga_ma_align_patch.sh
@@ -0,0 +1,17 @@
+#!/usr/bin/env bash
+rm -f ga_ma_align.patch
+cat > ga_ma_align.patch <<EOF
+--- $1/global/src/base.c.org	2023-10-19 15:49:17
++++ $1/global/src/base.c	2023-10-19 15:49:04
+@@ -76,7 +76,7 @@
+ /*#define CHECK_MA yes */
+ 
+ /*uncomment line below to verify if MA base address is alligned wrt datatype*/
+-#if !(defined(LINUX) || defined(CRAY) || defined(CYGWIN))
++#if !(defined(LINUX) || defined(CRAY) || defined(CYGWIN) || defined(MACX))
+ #define CHECK_MA_ALGN 1
+ #else
+ #endif
+EOF
+patch -p0 -s -N < ga_ma_align.patch
+echo ga_ma_align.patch applied
diff --git a/src/tools/get-tools-github b/src/tools/get-tools-github
index b72895d3fe..c7445f710a 100755
--- a/src/tools/get-tools-github
+++ b/src/tools/get-tools-github
@@ -205,6 +205,7 @@ if [[ -d "ga-5.8.2" ]]; then
 	./gamalloc_patch.sh $GA_DIR
 	./peigstubs_patch.sh $GA_DIR
 	./mpipr-too-many_patch.sh $GA_DIR
+	./ga_ma_align_patch.sh $GA_DIR
 	echo patched
 	touch ga-5.8.2/patched581
     fi

From 1d6703a714e81e2a8379c68c423cd999a0af506b Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 19 Oct 2023 16:41:12 -0700
Subject: [PATCH 063/407] util_getenv
 https://github.com/nwchemgit/nwchem/pull/887#issuecomment-1771380763

---
 src/prepar/pre_wrttop.F | 1 +
 src/space/sp_init.F     | 1 +
 2 files changed, 2 insertions(+)

diff --git a/src/prepar/pre_wrttop.F b/src/prepar/pre_wrttop.F
index 0060f78e4e..ddbb45ce3f 100644
--- a/src/prepar/pre_wrttop.F
+++ b/src/prepar/pre_wrttop.F
@@ -187,6 +187,7 @@ c
 !     For most purposes, it is more useful to use the environment variable
 !     LOGNAME to find out who the user is. This is more flexible precisely
 !     because the user can set LOGNAME arbitrarily.
+      call util_getenv('LOGNAME',user)
 #else
       call getlog(user)
 #endif
diff --git a/src/space/sp_init.F b/src/space/sp_init.F
index 4d2a45cf39..ff03ca6103 100644
--- a/src/space/sp_init.F
+++ b/src/space/sp_init.F
@@ -2360,6 +2360,7 @@ c
 !     For most purposes, it is more useful to use the environment variable
 !     LOGNAME to find out who the user is. This is more flexible precisely
 !     because the user can set LOGNAME arbitrarily.
+      call util_getenv('LOGNAME',user)
 #else
       call getlog(user)
 #endif

From 59513f9dbcd2abff9950fb631aa4f29ebdb26940 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 19 Oct 2023 16:41:36 -0700
Subject: [PATCH 064/407] fix

---
 src/libext/openblas/build_openblas.sh | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/libext/openblas/build_openblas.sh b/src/libext/openblas/build_openblas.sh
index 16615829e9..cf483bbb25 100755
--- a/src/libext/openblas/build_openblas.sh
+++ b/src/libext/openblas/build_openblas.sh
@@ -1,4 +1,4 @@
-!/usr/bin/env bash
+#!/usr/bin/env bash
 #set -v
 arch=`uname -m`
 VERSION=0.3.24

From b8e5d3dce8386d06af13d2cb4d90952d922fdfc4 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 19 Oct 2023 16:41:58 -0700
Subject: [PATCH 065/407] util_getenv
 https://github.com/nwchemgit/nwchem/pull/887#issuecomment-1771380763

---
 src/argos/argos_space_wtmro.F | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/argos/argos_space_wtmro.F b/src/argos/argos_space_wtmro.F
index 46e371cdb5..38d4da2a83 100644
--- a/src/argos/argos_space_wtmro.F
+++ b/src/argos/argos_space_wtmro.F
@@ -33,6 +33,7 @@ c
 !     For most purposes, it is more useful to use the environment variable
 !     LOGNAME to find out who the user is. This is more flexible precisely
 !     because the user can set LOGNAME arbitrarily.
+      call util_getenv('LOGNAME',user)
 #else
       call getlog(user)
 #endif

From 7aabdea43222fad43d4e15e71e8d702247a363a7 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 19 Oct 2023 16:42:31 -0700
Subject: [PATCH 066/407] errquit args fixes

---
 src/ddscf/movecs_frag.F             | 2 +-
 src/ddscf/uhf_hessv2_ext.F          | 8 +++++---
 src/nwdft/scf_dft/dft_fock_efield.F | 2 +-
 3 files changed, 7 insertions(+), 5 deletions(-)

diff --git a/src/ddscf/movecs_frag.F b/src/ddscf/movecs_frag.F
index 6f4d53f922..e31fb0e506 100644
--- a/src/ddscf/movecs_frag.F
+++ b/src/ddscf/movecs_frag.F
@@ -81,7 +81,7 @@ c
      &       INPUT_ERR)
          if (.not. ga_create(MT_DBL, nbf_frag, nmo_frag(1), 
      $        ' frag mos',  32, 32, g_frag)) 
-     $        call errquit('movecs_fragment: GA for frag MOs', nmo_frag,
+     $     call errquit('movecs_fragment: GA for frag MOs', nmo_frag(1),
      &       GA_ERR)
          if (.not. ma_push_get(mt_dbl, nbf_frag, 
      $        ' fragment eva', l_eval, k_eval)) call errquit
diff --git a/src/ddscf/uhf_hessv2_ext.F b/src/ddscf/uhf_hessv2_ext.F
index 2c3c287cc8..1e75b31eaf 100644
--- a/src/ddscf/uhf_hessv2_ext.F
+++ b/src/ddscf/uhf_hessv2_ext.F
@@ -2775,7 +2775,8 @@ c ---- Move g_Axreim --> g_Az1---- END
      &       GA_ERR)
         enddo ! end-loop-iset (spin A,B)
        enddo ! end-loop-cnt
-        if (.not. ga_destroy(g_Axreim)) call errquit('uhf_hv2e: Axreim',0,
+       if (.not. ga_destroy(g_Axreim))
+     c      call errquit('uhf_hv2e: Axreim',0,
      &       GA_ERR)
       if (debug) then
            if (ga_nodeid().eq.0)        
@@ -4111,8 +4112,9 @@ c ---- Move g_Axreim --> g_Az---- END
      &       GA_ERR)
         enddo ! end-loop-iset (spin A,B)
        enddo ! end-loop-cnt
-        if (.not. ga_destroy(g_Axreim)) call errquit('uhf_hv2e: Axreim',0,
-     &       GA_ERR)
+       if (.not. ga_destroy(g_Axreim))
+     &      call errquit('uhf_hv2e: Axreim',0,
+     &      GA_ERR)
       if (debug) then
            if (ga_nodeid().eq.0)        
      &     write(*,*) '------- g_Az-1------ START' 
diff --git a/src/nwdft/scf_dft/dft_fock_efield.F b/src/nwdft/scf_dft/dft_fock_efield.F
index 8075c009cc..d49bd29171 100644
--- a/src/nwdft/scf_dft/dft_fock_efield.F
+++ b/src/nwdft/scf_dft/dft_fock_efield.F
@@ -92,7 +92,7 @@ C
      $     mt_dbl, 1, exp_cutoff)) then
 
          if (exp_cutoff .lt. 0d0)
-     $        call errquit (pname//"invalid negative exp_cutoff")
+     $        call errquit (pname//"invalid negative exp_cutoff",0,0)
 
 
          if (.not. bas_numcont (ao_bas_han, ncont))

From 9644a1b192a1ec4f2bc88e3ca1dfdcb54a503816 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 19 Oct 2023 16:43:17 -0700
Subject: [PATCH 067/407] flang new fixes for macos and linux

---
 src/config/makefile.h | 59 ++++++++++++++++++++++++++++++-------------
 src/geom/GNUmakefile  |  3 +--
 2 files changed, 43 insertions(+), 19 deletions(-)

diff --git a/src/config/makefile.h b/src/config/makefile.h
index 1b39e2c480..c4fcb63482 100644
--- a/src/config/makefile.h
+++ b/src/config/makefile.h
@@ -1316,6 +1316,15 @@ ifeq ($(TARGET),MACX64)
         COPTIONS   += -fPIC
     endif
 
+    ifeq ($(shell $(CNFDIR)/strip_compiler.sh $(FC)),flang)
+        _FC=gfortran
+        USE_FLANG=1
+    endif
+    ifeq ($(USE_FLANG),1)
+        FLANG_VERSION=$(shell $(FC) --version |head -1 | sed 's/^.*\(version\)//'|cut -d . -f 1)
+        FLANG_LT_16 = $(shell [ $(FLANG_VERSION) -lt 16 ] && echo true || echo false)
+    endif
+
     ifeq ($(_FC),gfortran)
         #gcc version 
         FOPTIONS  = -cpp #-Wextra #-Wunused #-ffast-math
@@ -1326,6 +1335,20 @@ ifeq ($(TARGET),MACX64)
         endif
 
         FOPTIMIZE = -O2 -ffast-math
+
+        ifdef USE_OPENMP
+            FOPTIONS  += -fopenmp
+            LDOPTIONS += -fopenmp
+        endif
+
+        ifeq ($(USE_FLANG),1)
+            GNU_GE_4_6=true
+            FOPTIONS+=-fno-backslash
+            DEFINES  += -D__FLANG
+            ifeq ($(FLANG_LT_16),false)
+#            FOPTIONS+=-fstack-arrays
+            endif
+	else
         ifeq ($(V),-1)
             FOPTIONS += -w
         else
@@ -1381,11 +1404,6 @@ ifeq ($(TARGET),MACX64)
             FOPTIONS   += -std=legacy
         endif
 
-        ifdef USE_OPENMP
-            FOPTIONS  += -fopenmp
-            LDOPTIONS += -fopenmp
-        endif
-
         ifdef  USE_ASAN
             FOPTIONS += -fsanitize=address -fsanitize-recover=address
             LDOPTIONS += -fsanitize=address -fsanitize-recover=address
@@ -1394,6 +1412,7 @@ ifeq ($(TARGET),MACX64)
         ifdef  USE_FPE
             FOPTIONS += -ffpe-trap=invalid,zero,overflow  -fbacktrace
         endif
+    endif # not USE_FLANG
     endif # gfortran
 
     ifdef  USE_GPROF
@@ -2078,6 +2097,16 @@ ifneq ($(TARGET),LINUX)
             USE_FLANG=1
         endif
 
+        ifeq ($(USE_FLANG),1)
+            FLANG_VERSION=$(shell $(FC) --version |head -1 | sed 's/^.*\(version\)//'|cut -d . -f 1)
+            FLANG_LT_16 = $(shell [ $(FLANG_VERSION) -lt 16 ] && echo true || echo false)
+	endif
+
+#@info 
+#@info flv $(FLANG_VERSION)
+#@info FLANG_LT_16 $(FLANG_LT_16)
+#@info 
+
         ifeq ($(CC),clang)
             _CC=gcc
         endif
@@ -2179,7 +2208,7 @@ ifneq ($(TARGET),LINUX)
                 LDOPTIONS += -fsanitize=address -fsanitize-recover=address
             endif
             ifdef  USE_FPE
-                ifdef USE_FLANG
+                ifeq ($(USE_FLANG),1)
                     $(info     )
                     $(info     USE_FPE not ready for flang)
                     $(info     )
@@ -2191,7 +2220,7 @@ ifneq ($(TARGET),LINUX)
                 FOPTIONS   += -ffast-math #-Wunused  
             endif
             ifeq ($(V),-1)
-                ifeq ($(FLANG_LT_17),true)
+                ifeq ($(FLANG_LT_16),true)
                 FOPTIONS += -w
 		endif
                 COPTIONS += -w
@@ -2202,14 +2231,12 @@ ifneq ($(TARGET),LINUX)
                 ifeq ($(_CC),$(findstring $(_CC),gcc clang))
                     COPTIONS += -Wall
 		endif
-                ifeq ($(GNU_GE_4_8),true)
-                    ifndef USE_FLANG
+                ifneq ($(USE_FLANG),1)
+                    ifeq ($(GNU_GE_4_8),true)
                         FOPTIMIZE  += -Wno-maybe-uninitialized
-                    endif
-                else
-                    ifneq ($(USE_FLANG),1)
+                    else
                         FOPTIONS   += -Wuninitialized
-		    endif
+                    endif
                 endif
             endif
 
@@ -2219,9 +2246,7 @@ ifneq ($(TARGET),LINUX)
 
                 GNU_GE_4_6=true
                 FOPTIONS+=-fno-backslash
-                FLANG_VERSION=$(shell $(FC) --version |head -1 || sed 's/^.*\(version\)//'|cut -d . -f 1)
-                FLANG_LT_17 = $(shell [ $(FLANG_VERSION) -lt 17 ] && echo true)
-                ifeq ($(FLANG_LT_17),true)
+                ifeq ($(FLANG_LT_16),true)
                     FOPTIONS+=-mcmodel=medium
                     COPTIONS+=-mcmodel=medium
                     CFLAGS_FORGA = -mcmodel=medium
@@ -2743,7 +2768,7 @@ ifneq ($(TARGET),LINUX)
                     FOPTIMIZE  += -ffast-math #2nd time
                 endif
 
-                ifdef USE_FLANG
+                ifeq ($(USE_FLANG),1)
                     ifdef USE_OPTREPORT
                         FOPTIMIZE  += -Rpass=loop-vectorize -Rpass-missed=loop-vectorize -Rpass-analysis=loop-vectorize
                     endif
diff --git a/src/geom/GNUmakefile b/src/geom/GNUmakefile
index 7c4ec2c092..c08cee966d 100644
--- a/src/geom/GNUmakefile
+++ b/src/geom/GNUmakefile
@@ -15,8 +15,7 @@
 include ../config/makefile.h
 include ../config/makelib.h
 
-
-  ifeq ($(FC),flang-new-17)
+  ifeq ($(FLANG_LT_16),false)
             FOPTIONS += -fno-automatic
   endif
   ifeq ($(_FC),pgf90)

From 1e01bec0e90de564a4ca632cacb286aef6389f7e Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 19 Oct 2023 22:38:18 -0700
Subject: [PATCH 068/407] updates for vendors flangs

---
 travis/build_env.sh  | 8 ++++----
 travis/nwchem.bashrc | 4 ++--
 2 files changed, 6 insertions(+), 6 deletions(-)

diff --git a/travis/build_env.sh b/travis/build_env.sh
index 40e67e7adf..95a521a6d8 100755
--- a/travis/build_env.sh
+++ b/travis/build_env.sh
@@ -222,15 +222,15 @@ if [[ "$os" == "Linux" ]]; then
 	fi
 	if [[ "$FC" == "flang" ]]; then
 	    if [[ "USE_AOMP" == "Y" ]]; then
-		aomp_major=16
-		aomp_minor=0-3
+		aomp_major=18
+		aomp_minor=0-0
 		wget -nv https://github.com/ROCm-Developer-Tools/aomp/releases/download/rel_"$aomp_major"."$aomp_minor"/aomp_Ubuntu2004_"$aomp_major"."$aomp_minor"_amd64.deb
 		$MYSUDO dpkg -i aomp_Ubuntu2004_"$aomp_major"."$aomp_minor"_amd64.deb
 		export PATH=/usr/lib/aomp_"$aomp_major"."$aomp_minor"/bin/:$PATH
 		export LD_LIBRARY_PATH=/usr/lib/aomp_"$aomp_major"."$aomp_minor"/lib:$LD_LIBRARY_PATH
 		ls -lrt /usr/lib | grep aomp ||true
 	    else
-		aocc_version=4.0.0
+		aocc_version=4.1.0
 		aocc_dir=aocc-compiler-${aocc_version}
 #		curl -sS -LJO https://developer.amd.com/wordpress/media/files/${aocc_dir}.tar
 		tries=0 ; until [ "$tries" -ge 10 ] ; do \
@@ -247,7 +247,7 @@ if [[ "$os" == "Linux" ]]; then
 	fi
 	if [[ "$FC" == "amdflang" ]]; then
 	    $MYSUDO apt-get install -y wget gnupg2 coreutils dialog tzdata
-	    rocm_version=5.4.3
+	    rocm_version=5.7.1
 	    tries=0 ; until [ "$tries" -ge 10 ] ; do \
 	    wget -q -O - https://repo.radeon.com/rocm/rocm.gpg.key |  $MYSUDO apt-key add - \
 		&& break ; \
diff --git a/travis/nwchem.bashrc b/travis/nwchem.bashrc
index aa82708f49..d9da64b7b0 100644
--- a/travis/nwchem.bashrc
+++ b/travis/nwchem.bashrc
@@ -25,8 +25,8 @@ echo NWCHEM_TOP is $NWCHEM_TOP
 export USE_MPI=y
 if [[ "$FC" == "flang" ]]; then
     if [[ "USE_AOMP" == "Y" ]]; then
-	aomp_major=16
-	aomp_minor=0-3
+	aomp_major=18
+	aomp_minor=0-0
 	export PATH=/usr/lib/aomp_"$aomp_major"."$aomp_minor"/bin/:$PATH
 	export LD_LIBRARY_PATH=/usr/lib/aomp_"$aomp_major"."$aomp_minor"/lib:$LD_LIBRARY_PATH
     else

From 836dbea74230f1f481ec8eff0026fd62fbf72172 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 19 Oct 2023 22:39:17 -0700
Subject: [PATCH 069/407] changed detection of FLANG_NEW

---
 src/config/makefile.h                 | 19 +++++++------------
 src/geom/GNUmakefile                  |  2 +-
 src/inp/inp.F                         |  2 +-
 src/libext/openblas/build_openblas.sh | 11 +++--------
 4 files changed, 12 insertions(+), 22 deletions(-)

diff --git a/src/config/makefile.h b/src/config/makefile.h
index c4fcb63482..d5c255fd88 100644
--- a/src/config/makefile.h
+++ b/src/config/makefile.h
@@ -1,4 +1,5 @@
 
+
 # $Id$
 #
 
@@ -1321,8 +1322,7 @@ ifeq ($(TARGET),MACX64)
         USE_FLANG=1
     endif
     ifeq ($(USE_FLANG),1)
-        FLANG_VERSION=$(shell $(FC) --version |head -1 | sed 's/^.*\(version\)//'|cut -d . -f 1)
-        FLANG_LT_16 = $(shell [ $(FLANG_VERSION) -lt 16 ] && echo true || echo false)
+        FLANG_NEW = $(shell [ $(shell $(FC) --help |head -1| cut -d " " -f 2 )  == flang ] && echo true || echo false)
     endif
 
     ifeq ($(_FC),gfortran)
@@ -1344,8 +1344,7 @@ ifeq ($(TARGET),MACX64)
         ifeq ($(USE_FLANG),1)
             GNU_GE_4_6=true
             FOPTIONS+=-fno-backslash
-            DEFINES  += -D__FLANG
-            ifeq ($(FLANG_LT_16),false)
+            ifeq ($(FLANG_NEW),true)
 #            FOPTIONS+=-fstack-arrays
             endif
 	else
@@ -2098,13 +2097,11 @@ ifneq ($(TARGET),LINUX)
         endif
 
         ifeq ($(USE_FLANG),1)
-            FLANG_VERSION=$(shell $(FC) --version |head -1 | sed 's/^.*\(version\)//'|cut -d . -f 1)
-            FLANG_LT_16 = $(shell [ $(FLANG_VERSION) -lt 16 ] && echo true || echo false)
+		FLANG_NEW = $(shell [ $(shell $(FC) --help |head -1| cut -d " " -f 2 )  == flang ] && echo true || echo false)
 	endif
 
 #@info 
-#@info flv $(FLANG_VERSION)
-#@info FLANG_LT_16 $(FLANG_LT_16)
+#@info FLANG_NEW $(FLANG_NEW)
 #@info 
 
         ifeq ($(CC),clang)
@@ -2220,7 +2217,7 @@ ifneq ($(TARGET),LINUX)
                 FOPTIONS   += -ffast-math #-Wunused  
             endif
             ifeq ($(V),-1)
-                ifeq ($(FLANG_LT_16),true)
+                ifeq ($(FLANG_NEW),false)
                 FOPTIONS += -w
 		endif
                 COPTIONS += -w
@@ -2246,13 +2243,11 @@ ifneq ($(TARGET),LINUX)
 
                 GNU_GE_4_6=true
                 FOPTIONS+=-fno-backslash
-                ifeq ($(FLANG_LT_16),true)
+                ifeq ($(FLANG_NEW),false)
                     FOPTIONS+=-mcmodel=medium
                     COPTIONS+=-mcmodel=medium
                     CFLAGS_FORGA = -mcmodel=medium
                     FFLAGS_FORGA = -mcmodel=medium
-		else
-                    DEFINES  += -D__FLANG
 		endif
             else
                 GNUMAJOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-)
diff --git a/src/geom/GNUmakefile b/src/geom/GNUmakefile
index c08cee966d..87138624c1 100644
--- a/src/geom/GNUmakefile
+++ b/src/geom/GNUmakefile
@@ -15,7 +15,7 @@
 include ../config/makefile.h
 include ../config/makelib.h
 
-  ifeq ($(FLANG_LT_16),false)
+  ifeq ($(FLANG_NEW),true)
             FOPTIONS += -fno-automatic
   endif
   ifeq ($(_FC),pgf90)
diff --git a/src/inp/inp.F b/src/inp/inp.F
index a5bc9a5325..56c54aa48a 100644
--- a/src/inp/inp.F
+++ b/src/inp/inp.F
@@ -15,7 +15,7 @@ c
       data errmsg  /' '/
       data input_line /0/
       data xblnk /' '/
-#if defined(CRAY) || defined(HPUX) || defined(WIN32) || defined(PSCALE) || defined(__FLANG) || ( __GNUC__ >= 4) || defined(FUJITSU)
+#if defined(CRAY) || defined(HPUX) || defined(WIN32) || defined(PSCALE) || defined(__FLANG) || defined(__flang__) || ( __GNUC__ >= 4) || defined(FUJITSU)
       data xtab  /'	'/      ! Tab ... no backslash necessary
 #elif (defined(LINUX) || defined(MACX)) && !defined(PGLINUX) && !defined(XLFLINUX) &&!( __GNUC__ >= 4)
       data xtab  /9/            ! Tab ... g77 has trouble with escape sequence
diff --git a/src/libext/openblas/build_openblas.sh b/src/libext/openblas/build_openblas.sh
index cf483bbb25..4b586f1f79 100755
--- a/src/libext/openblas/build_openblas.sh
+++ b/src/libext/openblas/build_openblas.sh
@@ -1,4 +1,4 @@
-#!/usr/bin/env bash
+!/usr/bin/env bash
 #set -v
 arch=`uname -m`
 VERSION=0.3.24
@@ -152,12 +152,7 @@ elif  [[ -n ${FC} ]] && [[ $(../../../config/strip_compiler.sh "${FC}") == "flan
         if [[ ${BLAS_SIZE} == 8 ]]; then
            LAPACK_FPFLAGS_VAL+=" -fdefault-integer-8"
 	fi
-	FLANG_VERSION=$(${FC} --version |head -1 | sed 's/^.*\(version\)//'|cut -d . -f 1)
-	if [[ ${FLANG_VERSION} -lt 17 ]]; then
-	    FLANG_GE_17="false"
-	else
-	    FLANG_GE_17="true"
-	fi
+	FLANG_NEW = $( [ $( $({FC)} --help |head -1| cut -d " " -f 2 )  == flang ] && echo true || echo false)
 elif  [[ "${_FC}" == "crayftn" ]] ; then
 #    FORCETARGET+=' F_COMPILER=FLANG '
     LAPACK_FPFLAGS_VAL=" -s integer64 -ef "
@@ -260,7 +255,7 @@ echo output redirected to libext/openblas/OpenBLAS/openblas.log
 echo
 if [[ ${_FC} == xlf ]]; then
  $MYMAKE FC="xlf -qextname" $FORCETARGET  LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL"  INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=$MYNTS NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT" libs netlib $MAKEJ >& openblas.log
-elif [[ ${FLANG_GE_17} == "true" ]]; then
+elif [[ ${FLANG_NEW} == "true" ]]; then
  $MYMAKE FC=$FC CC=$CC HOSTCC=gcc $FORCETARGET FCOMMON_OPT="$LAPACK_FPFLAGS_VAL" LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL"  INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=128 NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT"  libs netlib  $MAKEJ >& openblas.log
 else
  $MYMAKE FC=$FC CC=$CC HOSTCC=gcc $FORCETARGET  LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL"  INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=128 NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT"  libs netlib $MAKEJ >& openblas.log

From 9b6d9e460cd622158a2a7a134da8f5f475a720ee Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Fri, 20 Oct 2023 08:58:25 -0700
Subject: [PATCH 070/407] write movecs warning only with print high

---
 src/nwdft/scf_dft/dft_scf.F | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/src/nwdft/scf_dft/dft_scf.F b/src/nwdft/scf_dft/dft_scf.F
index 0ff9eea384..c4ed784a52 100644
--- a/src/nwdft/scf_dft/dft_scf.F
+++ b/src/nwdft/scf_dft/dft_scf.F
@@ -893,7 +893,8 @@ c     == better have static ldb at high node counts ==
      &                       .true.) 
 c     check if movecs read has failed
       if(movecs_in_org.ne.movecs_in) then
-         if(ga_nodeid().eq.0) then
+         if(ga_nodeid().eq.0.and.
+     A        util_print('movecs_info', print_high)) then
             write(luout,*) ' WARNING: movecs_in_org=',
      c           movecs_in_org(1:inp_strlen(movecs_in_org)),
      c           ' not equal to movecs_in=',

From a7f7b5e36b53c68c1d55fcc33753366130263b95 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Fri, 20 Oct 2023 10:23:39 -0700
Subject: [PATCH 071/407] fix aocc install

---
 travis/build_env.sh | 14 +++++++++-----
 1 file changed, 9 insertions(+), 5 deletions(-)

diff --git a/travis/build_env.sh b/travis/build_env.sh
index 95a521a6d8..12ad452c7a 100755
--- a/travis/build_env.sh
+++ b/travis/build_env.sh
@@ -230,15 +230,19 @@ if [[ "$os" == "Linux" ]]; then
 		export LD_LIBRARY_PATH=/usr/lib/aomp_"$aomp_major"."$aomp_minor"/lib:$LD_LIBRARY_PATH
 		ls -lrt /usr/lib | grep aomp ||true
 	    else
-		aocc_version=4.1.0
-		aocc_dir=aocc-compiler-${aocc_version}
+		aocc_major=4
+		aocc_minor=1
+		aocc_patch=0
+		aocc_version=${aocc_major}.${aocc_minor}.${aocc_patch}
+		aocc_dir=aocc-${aocc_major}-${aocc_minor}
+		aocc_file=aocc-compiler-${aocc_version}
 #		curl -sS -LJO https://developer.amd.com/wordpress/media/files/${aocc_dir}.tar
 		tries=0 ; until [ "$tries" -ge 10 ] ; do \
-                curl -sS -LJO https://download.amd.com/developer/eula/aocc-compiler/${aocc_dir}.tar \
+                curl -sS -LJO https://download.amd.com/developer/eula/aocc/${aocc_dir}/${aocc_file}.tar \
                 && break ; \
                 tries=$((tries+1)) ; echo attempt no.  $tries    ; sleep 30 ;  done
-		tar xf ${aocc_dir}.tar
-		./${aocc_dir}/install.sh
+		tar xf ${aocc_file}.tar
+		./${aocc_file}/install.sh
 		source setenv_AOCC.sh
 		pwd
 	    fi

From 2f8801b4d21839cdb2a673f13ef2858680e53d34 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Fri, 20 Oct 2023 10:24:49 -0700
Subject: [PATCH 072/407] fix FLANG_NEW detection

---
 src/libext/openblas/build_openblas.sh | 6 ++++--
 1 file changed, 4 insertions(+), 2 deletions(-)

diff --git a/src/libext/openblas/build_openblas.sh b/src/libext/openblas/build_openblas.sh
index 4b586f1f79..4a5df859ab 100755
--- a/src/libext/openblas/build_openblas.sh
+++ b/src/libext/openblas/build_openblas.sh
@@ -1,4 +1,4 @@
-!/usr/bin/env bash
+#!/usr/bin/env bash
 #set -v
 arch=`uname -m`
 VERSION=0.3.24
@@ -152,7 +152,7 @@ elif  [[ -n ${FC} ]] && [[ $(../../../config/strip_compiler.sh "${FC}") == "flan
         if [[ ${BLAS_SIZE} == 8 ]]; then
            LAPACK_FPFLAGS_VAL+=" -fdefault-integer-8"
 	fi
-	FLANG_NEW = $( [ $( $({FC)} --help |head -1| cut -d " " -f 2 )  == flang ] && echo true || echo false)
+        FLANG_NEW=$( [ $( ${FC} --help |head -1| cut -d " " -f 2 )  == flang ] && echo true || echo false)
 elif  [[ "${_FC}" == "crayftn" ]] ; then
 #    FORCETARGET+=' F_COMPILER=FLANG '
     LAPACK_FPFLAGS_VAL=" -s integer64 -ef "
@@ -256,6 +256,8 @@ echo
 if [[ ${_FC} == xlf ]]; then
  $MYMAKE FC="xlf -qextname" $FORCETARGET  LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL"  INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=$MYNTS NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT" libs netlib $MAKEJ >& openblas.log
 elif [[ ${FLANG_NEW} == "true" ]]; then
+    echo FLANG_NEW
+    echo $MYMAKE FC=$FC CC=$CC HOSTCC=gcc $FORCETARGET FCOMMON_OPT="$LAPACK_FPFLAGS_VAL" LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL"  INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=128 NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD ="$THREADOPT"  libs netlib  $MAKEJ
  $MYMAKE FC=$FC CC=$CC HOSTCC=gcc $FORCETARGET FCOMMON_OPT="$LAPACK_FPFLAGS_VAL" LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL"  INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=128 NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT"  libs netlib  $MAKEJ >& openblas.log
 else
  $MYMAKE FC=$FC CC=$CC HOSTCC=gcc $FORCETARGET  LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL"  INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=128 NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT"  libs netlib $MAKEJ >& openblas.log

From 7f5ce1a0c2ae1bdddaa68ce4c17ca8f98d2daf50 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Fri, 20 Oct 2023 16:14:35 -0700
Subject: [PATCH 073/407] remove
 https://github.com/GlobalArrays/ga/commit/c9c174fbb52f68f0c72c9bbebd3ef88b976b7037
 on Linux to avoid amdflang GA failures
 https://github.com/nwchemgit/nwchem/issues/171#issuecomment-1773473504

---
 src/tools/autoconf_patch.sh | 16 ++++++++++++++++
 src/tools/get-tools-github  |  3 +++
 2 files changed, 19 insertions(+)
 create mode 100755 src/tools/autoconf_patch.sh

diff --git a/src/tools/autoconf_patch.sh b/src/tools/autoconf_patch.sh
new file mode 100755
index 0000000000..f2e431a113
--- /dev/null
+++ b/src/tools/autoconf_patch.sh
@@ -0,0 +1,16 @@
+#!/usr/bin/env bash
+rm -f autoconf.patch
+cat > autoconf.patch <<EOF
+--- $1/configure.org	2022-11-03 14:47:40.000000000 -0700
++++ $1/configure	2023-10-20 15:36:29.516676155 -0700
+@@ -21699 +21698,0 @@
+-  s/\/.*\/lib.*\.a//p ;
+@@ -21811 +21809,0 @@
+-  s/\/.*\/lib.*\.a//p ;
+@@ -22145 +22142,0 @@
+-  s/\/.*\/lib.*\.a//p ;
+@@ -22257 +22253,0 @@
+-  s/\/.*\/lib.*\.a//p ;
+EOF
+patch -p0 -s -N < ./autoconf.patch
+echo autoconf.patch applied
diff --git a/src/tools/get-tools-github b/src/tools/get-tools-github
index c7445f710a..b5edbe7e58 100755
--- a/src/tools/get-tools-github
+++ b/src/tools/get-tools-github
@@ -206,6 +206,9 @@ if [[ -d "ga-5.8.2" ]]; then
 	./peigstubs_patch.sh $GA_DIR
 	./mpipr-too-many_patch.sh $GA_DIR
 	./ga_ma_align_patch.sh $GA_DIR
+	if [ $(uname -s) != "Darwin" ]; then
+	    ./autoconf_patch.sh $GA_DIR
+	fi
 	echo patched
 	touch ga-5.8.2/patched581
     fi

From 2824153097809de1b80f838a6abe693d855f0e46 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Fri, 20 Oct 2023 22:43:30 -0700
Subject: [PATCH 074/407] fix integer overflow on 32-bit archs resulting in
 n2_ccsd SIGFPE
 https://github.com/nwchemgit/nwchem/issues/864#issuecomment-1770549014

---
 src/ccsd/ccsd_trpdrv.F | 5 ++++-
 1 file changed, 4 insertions(+), 1 deletion(-)

diff --git a/src/ccsd/ccsd_trpdrv.F b/src/ccsd/ccsd_trpdrv.F
index 4bbd9c9ec5..7128476a73 100644
--- a/src/ccsd/ccsd_trpdrv.F
+++ b/src/ccsd/ccsd_trpdrv.F
@@ -361,12 +361,15 @@ c --  f4n(b,c)=f4n(b,c)+vvvo(a,d,b,i)*t2(d,k,c,j)
       integer av,klo,khi,j
 c
       integer k,l_kk,k_kk,lenk,start,end,iptr,i,startc
+      double precision mem_avail
       logical failed
 c
       start = 1 + (j-1)*nvir + (klo-1)*lnov
       end =  (j-1)*nvir + (khi)*lnov
       lenk=end-start+1
-      lenk=min(lenk,(ma_inquire_avail(MT_DBL)*66)/100)
+c protect from integer overflowing on 32bit archs
+      mem_avail=0.66d0*dble(ma_inquire_avail(MT_DBL))
+      lenk=min(lenk,int(mem_avail))
 crestrict to 5M to avoid OOMs
       lenk=min(lenk,5000000)
  1    continue

From bce4c5cd857f62f5e03e69d7df6f3c5fe6378742 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Sat, 21 Oct 2023 16:15:44 -0700
Subject: [PATCH 075/407] trying to fix the DONTHAVEM64OPT jungle
 https://github.com/nwchemgit/nwchem/issues/864#issuecomment-1773779486

---
 src/config/makefile.h | 7 +------
 1 file changed, 1 insertion(+), 6 deletions(-)

diff --git a/src/config/makefile.h b/src/config/makefile.h
index d5c255fd88..33022f8083 100644
--- a/src/config/makefile.h
+++ b/src/config/makefile.h
@@ -2152,23 +2152,18 @@ ifneq ($(TARGET),LINUX)
 
         FOPTIMIZE  = -O2 
 
-        ifeq ($(_CPU),aarch64)
+        ifeq ($(_CPU),$(findstring $(_CPU),aarch64 mips64 loongarch64 riscv64 alpha ia64 hppa))
             DONTHAVEM64OPT=Y
         endif
 
         ifeq ($(_CPU),mips64)
-            DONTHAVEM64OPT=Y
             COPTIONS   = -mabi=64
             FOPTIONS   = -mabi=64
             FFLAGS_FORGA   = -mabi=64
             CFLAGS_FORGA   = -mabi=64
         endif
 
-        ifeq ($(_CPU),loongarch64)
-            DONTHAVEM64OPT=Y
-        endif
         ifeq ($(_CPU),riscv64)
-            DONTHAVEM64OPT=Y
             COPTIONS   =  -march=rv64gc -mabi=lp64d
             FOPTIONS   =  -march=rv64gc -mabi=lp64d
             FFLAGS_FORGA   = -march=rv64gc -mabi=lp64d

From 39afa0f731d902c52fa65875a020dbcb5f68981e Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Sat, 21 Oct 2023 16:34:52 -0700
Subject: [PATCH 076/407] downgrading rocm from 5.7.1 to 5.6.1 because of nwpw
 compiler failures

---
 travis/build_env.sh | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/travis/build_env.sh b/travis/build_env.sh
index 12ad452c7a..b4d7a783fa 100755
--- a/travis/build_env.sh
+++ b/travis/build_env.sh
@@ -251,7 +251,7 @@ if [[ "$os" == "Linux" ]]; then
 	fi
 	if [[ "$FC" == "amdflang" ]]; then
 	    $MYSUDO apt-get install -y wget gnupg2 coreutils dialog tzdata
-	    rocm_version=5.7.1
+	    rocm_version=5.6.1
 	    tries=0 ; until [ "$tries" -ge 10 ] ; do \
 	    wget -q -O - https://repo.radeon.com/rocm/rocm.gpg.key |  $MYSUDO apt-key add - \
 		&& break ; \

From 4e3785ca9a3d28ef6c7e9223ce13ccc2823c044c Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 24 Oct 2023 15:26:03 -0700
Subject: [PATCH 077/407] fix broken 64_to_32 conversion

---
 src/peigs/src/c/GNUmakefile | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/peigs/src/c/GNUmakefile b/src/peigs/src/c/GNUmakefile
index fd3d37fb91..c79fcd185a 100644
--- a/src/peigs/src/c/GNUmakefile
+++ b/src/peigs/src/c/GNUmakefile
@@ -273,10 +273,10 @@ peigs_tldlfact.o:	peigs_tldlfact.c
      CNFDIR := $(NWCHEM_TOP)/src/config
 .PHONY:	 64_to_32 32_to_64
 64_to_32:
-	$(CNFDIR)/64_to_32 "*c *f *F"
+	$(CNFDIR)/64_to_32 *c *f *F
 
 32_to_64:
-	$(CNFDIR)/32_to_64 "*c *f *F"
+	$(CNFDIR)/32_to_64 *c *f *F
 
 .c.o:;	$(peigs_CC) $(OPTC) -c $<
 .f.o:;	$(peigs_FC) $(OPT) -c $<

From 776068e3d2981ab6f83a3b24287ae85c363d0576 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 24 Oct 2023 15:28:45 -0700
Subject: [PATCH 078/407] alpha port fixes. change cpu define from ALPHA to
 ALPHA_CPU

---
 src/peigs/DEFS            | 13 +++++++++----
 src/peigs/h/blas_lapack.h |  2 +-
 2 files changed, 10 insertions(+), 5 deletions(-)

diff --git a/src/peigs/DEFS b/src/peigs/DEFS
index 765331d93a..4eda9790f6 100644
--- a/src/peigs/DEFS
+++ b/src/peigs/DEFS
@@ -489,13 +489,18 @@ endif
 	peigs_CC  += -DSTD_DBL 
 	peigs_FC +=  -DSTD_DBL    -D$(peigs_COMM)  -D$(peigs_CPU)
 ifeq ($(_CPU),alpha)
-	peigs_CPU  = ALPHA
-ifeq ($(CC),gcc)
-	peigs_CC  += -O3  -mcpu=ev56
-	else
+	peigs_CPU  = ALPHA_CPU
+ifeq ($(CC),ccc)
 	peigs_CC  += -O2  -fast -tune host -arch host 
+	else
+	peigs_CC  += -O2
+#	peigs_CC  += -O3  -mcpu=ev56
 	endif
+ifeq ($FC),fort)
 	peigs_FC +=  -O1 -DLINUX64 -DLINUX -tune host -arch host
+else
+	peigs_FC +=  -O1 -DLINUX64 -DLINUX 
+endif
 	endif
 
 ifeq ($(_CPU),ia64)
diff --git a/src/peigs/h/blas_lapack.h b/src/peigs/h/blas_lapack.h
index 17ad3788dc..dc9e4b05dc 100644
--- a/src/peigs/h/blas_lapack.h
+++ b/src/peigs/h/blas_lapack.h
@@ -8,7 +8,7 @@
   CPU definitions and machine precision definitions
   */
 
-#ifdef ALPHA
+#ifdef ALPHA_CPU
 
 #define DLAMCHE        2.22044604925031308e-16
 #define DLAMCHP        2.22044604925031308e-16

From 9c6c6857090f321b111821ade490be09c8ad8f02 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 24 Oct 2023 15:50:03 -0700
Subject: [PATCH 079/407] fix broken 64_to_32 conversion

---
 src/peigs/GNUmakefile   |  2 ++
 src/peigs/h/GNUmakefile | 12 ++++++++++++
 2 files changed, 14 insertions(+)
 create mode 100644 src/peigs/h/GNUmakefile

diff --git a/src/peigs/GNUmakefile b/src/peigs/GNUmakefile
index 4c9174d051..ddcb8a9b5a 100644
--- a/src/peigs/GNUmakefile
+++ b/src/peigs/GNUmakefile
@@ -45,12 +45,14 @@ sngl_to_dbl dbl_to_sngl:
 	(cd ./src/f77; $(MAKE) 64_to_32)
 	(cd ./comm; $(MAKE) 64_to_32)
 	(cd ./ctof; $(MAKE) 64_to_32)
+	(cd ./h; $(MAKE) 64_to_32)
 
 32_to_64:
 	(cd ./src/c; $(MAKE) 32_to_64)
 	(cd ./src/f77; $(MAKE) 32_to_64)
 	(cd ./comm; $(MAKE) 32_to_64)
 	(cd ./ctof; $(MAKE) 32_to_64)
+	(cd ./h; $(MAKE) 32_to_64)
 
 depend:
 	@echo No dependencies in include
diff --git a/src/peigs/h/GNUmakefile b/src/peigs/h/GNUmakefile
new file mode 100644
index 0000000000..c30bc714c0
--- /dev/null
+++ b/src/peigs/h/GNUmakefile
@@ -0,0 +1,12 @@
+## $Id$
+
+include ../../config/makefile.h
+include ../DEFS
+
+     CNFDIR := $(NWCHEM_TOP)/src/config
+.PHONY:	 64_to_32 32_to_64
+64_to_32:
+	$(CNFDIR)/64_to_32 blas_lapack.h peigs_types.h
+
+32_to_64:
+	$(CNFDIR)/32_to_64 blas_lapack.h peigs_types.h

From 44d3b1a0aa3e73f1812f52c4fea8563b303ca85f Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 24 Oct 2023 16:41:45 -0700
Subject: [PATCH 080/407] fix broken 64_to_32 conversion

---
 src/peigs/comm/GNUmakefile | 4 ++--
 src/peigs/ctof/GNUmakefile | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/src/peigs/comm/GNUmakefile b/src/peigs/comm/GNUmakefile
index d820a6175f..1d451e7400 100644
--- a/src/peigs/comm/GNUmakefile
+++ b/src/peigs/comm/GNUmakefile
@@ -42,10 +42,10 @@ realclean:
  CNFDIR := $(NWCHEM_TOP)/src/config
 .PHONY:	 64_to_32 32_to_64
 64_to_32:
-	$(CNFDIR)/64_to_32 "*c *f *F"
+	$(CNFDIR)/64_to_32 *c *f *F
 
 32_to_64:
-	$(CNFDIR)/32_to_64 "*c *f *F"
+	$(CNFDIR)/32_to_64 *c *f *F
 
 .SUFFIXES:	.o .s .F .f .c
 
diff --git a/src/peigs/ctof/GNUmakefile b/src/peigs/ctof/GNUmakefile
index b6f180063b..dde2cb3de3 100644
--- a/src/peigs/ctof/GNUmakefile
+++ b/src/peigs/ctof/GNUmakefile
@@ -36,10 +36,10 @@ clean:
  CNFDIR := $(NWCHEM_TOP)/src/config
 .PHONY:	 64_to_32 32_to_64
 64_to_32:
-	$(CNFDIR)/64_to_32 "*c *f *F"
+	$(CNFDIR)/64_to_32 *c *f *F
 
 32_to_64:
-	$(CNFDIR)/32_to_64 "*c *f *F"
+	$(CNFDIR)/32_to_64 *c *f *F
 
 .c.o:	 ;	$(peigs_CC) -c $<
  

From 3d5909dea40226960ebbeb83350c22f06e9019ef Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 24 Oct 2023 17:07:41 -0700
Subject: [PATCH 081/407] fix broken 64_to_32 conversion

---
 src/nwdft/util/GNUmakefile | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/nwdft/util/GNUmakefile b/src/nwdft/util/GNUmakefile
index dd2a1c65a4..786fe8138f 100644
--- a/src/nwdft/util/GNUmakefile
+++ b/src/nwdft/util/GNUmakefile
@@ -28,7 +28,7 @@
 LIB_INCLUDES = -I../include
 
 
-USES_BLAS = ga_chol_seq.F ga_inv_seq.F int_1e_fde.F
+USES_BLAS = ga_chol_seq.F ga_inv_seq.F int_1e_fde.F dft_utilmap.F
 
 include ../../config/makefile.h
 include ../../config/makelib.h

From 21dfea24c3d3dfd0f6c8aee9e475a28dc27d508e Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 24 Oct 2023 17:26:05 -0700
Subject: [PATCH 082/407] fix broken 64_to_32 conversion

---
 src/nwdft/libxc/GNUmakefile    | 2 +-
 src/nwdft/lr_tddft/GNUmakefile | 2 +-
 src/nwdft/scf_dft/GNUmakefile  | 3 ++-
 src/nwdft/xc/GNUmakefile       | 2 +-
 4 files changed, 5 insertions(+), 4 deletions(-)

diff --git a/src/nwdft/libxc/GNUmakefile b/src/nwdft/libxc/GNUmakefile
index 7408c3b118..e9dc0d9545 100644
--- a/src/nwdft/libxc/GNUmakefile
+++ b/src/nwdft/libxc/GNUmakefile
@@ -6,7 +6,7 @@ OBJ = nwchem_libxc_read.o \
       nwchem_libxc_util.o
 OBJ_OPTIMIZE = nwchem_libxc_compute.o
 
-USES_BLAS = nwchem_libxc_compute.o
+USES_BLAS = nwchem_libxc_compute.F
 
 LIBRARY = libnwdft.a
 
diff --git a/src/nwdft/lr_tddft/GNUmakefile b/src/nwdft/lr_tddft/GNUmakefile
index 9344229489..0181cdb3bc 100644
--- a/src/nwdft/lr_tddft/GNUmakefile
+++ b/src/nwdft/lr_tddft/GNUmakefile
@@ -16,7 +16,7 @@ LIBRARY = libnwdft.a
 LIB_INCLUDES = -I../include
 
 USES_BLAS = tddft_diagon.F tddft_transfm.F tddft_analysis.F tddft_restart.F tddft_civecs_phase.F \
-tddft_fock_fit.F
+tddft_fock_fit.F tddft_memory.F
 
 LIB_DEFINES = -DDEBUG_PRINT
 #
diff --git a/src/nwdft/scf_dft/GNUmakefile b/src/nwdft/scf_dft/GNUmakefile
index 6f295f0d97..c799e292a6 100644
--- a/src/nwdft/scf_dft/GNUmakefile
+++ b/src/nwdft/scf_dft/GNUmakefile
@@ -48,7 +48,8 @@
 
 LIB_INCLUDES = -I../include -I../grid
 
-   USES_BLAS = dft_mxovl.F diis_bld12.F diis_bsolve.F dft_densm.F dft_swapab.F dft_canorg.F cdft_util.F dft_diagn.F dft_spinflip.F
+   USES_BLAS = dft_mxovl.F diis_bld12.F diis_bsolve.F dft_densm.F dft_swapab.F dft_canorg.F cdft_util.F dft_diagn.F dft_spinflip.F \
+        dft_pstat.F
 
 HEADERS = dftps.fh dft_fdist.fh dft_conv.fh
 
diff --git a/src/nwdft/xc/GNUmakefile b/src/nwdft/xc/GNUmakefile
index b4c5ef7a5a..8cc323c6ca 100644
--- a/src/nwdft/xc/GNUmakefile
+++ b/src/nwdft/xc/GNUmakefile
@@ -74,7 +74,7 @@ LIB_INCLUDES = -I../include
                xc_eval_basis.F xc_eval_fnl.F xc_fd.F xc_optc.F xc_atomblock.F scat_mat.F \
                xc_replicated.F xc_vdw_main.F xc_vdw_util.F\
                xc_3rd_deriv.F xc_hcth.F ts_tf.F xc_xn12.F xc_util.F \
-	       xc_tabcd_adft.F xc_rhogen_adft.F
+	       xc_tabcd_adft.F xc_rhogen_adft.F xc_getvxc.F xc_lb94.F
 
 include ../../config/makefile.h
 	ifeq ($(_FC),ifort)

From 65b1338f183508e2fb1610b0da058f2c4dd329cb Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 24 Oct 2023 21:25:23 -0700
Subject: [PATCH 083/407] fix broken 64_to_32 conversion

---
 src/solvation/GNUmakefile | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/solvation/GNUmakefile b/src/solvation/GNUmakefile
index 9dbb778d82..53c1ca08ea 100644
--- a/src/solvation/GNUmakefile
+++ b/src/solvation/GNUmakefile
@@ -27,7 +27,7 @@
 
    LIB_INCLUDES = -I../nwdft/include -I../ddscf
 
-USES_BLAS = hnd_cosmo_lib.F cosmo_lebedev.F
+USES_BLAS = hnd_cosmo_lib.F cosmo_lebedev.F cosmo_thomson.F grad_hnd_cos.F hnd_coschg.F
 
 HEADERS = ../property/prop.fh ../property/atomdata.fh cosmoP.fh cosmo_params.fh
 

From b9e03d69e77a5da574e7ae713a311e1bc3cfca89 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 24 Oct 2023 21:32:13 -0700
Subject: [PATCH 084/407] fix broken 64_to_32 conversion

---
 src/ddscf/GNUmakefile | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/ddscf/GNUmakefile b/src/ddscf/GNUmakefile
index 0dbc142a63..71b60399eb 100644
--- a/src/ddscf/GNUmakefile
+++ b/src/ddscf/GNUmakefile
@@ -70,7 +70,7 @@
     USES_BLAS = ao_fock_2e.F ao_replicated.F fock_2e_file.F fock_2e_slab.F int2e_file.F \
                 movecs_lock.F movecs_phase.F riscf_fock.F riscf_trans.F rohf_diis.F \
                 rohf_k2cf.F scf_movecs.F scf_vec_guess.F uhf.F movecs_frag.F localize.F fock_2e.F \
-		fock_2e_cam.F int_1e_ga.F movecs_rotate.F vectors.F ga_get2eri.F
+		fock_2e_cam.F int_1e_ga.F movecs_rotate.F vectors.F ga_get2eri.F cosmo_fock.F fast/cheby.F
 
 HEADERS = schwarz.fh cscfps.fh cfock.fh cscf.fh cint2efile.fh cfockmul.fh crohf.fh cosmo.fh cuhf.fh frozemb.fh
 

From 7d9b7bd27eda7498d2fd03a7a12d45b389af23e9 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 24 Oct 2023 21:41:51 -0700
Subject: [PATCH 085/407] fix broken 64_to_32 conversion

---
 src/util/GNUmakefile | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/util/GNUmakefile b/src/util/GNUmakefile
index 3005fe58ec..ff52242197 100644
--- a/src/util/GNUmakefile
+++ b/src/util/GNUmakefile
@@ -250,7 +250,7 @@ endif
 
     USES_BLAS = util.fh ga_it_lsolve.F ga_maxelt.F ga_mix.F ga_iter_diag.F \
                 ga_orthog.F dabsmax.F ga_normf.F corr_mk_ref.F ga_it2.F ga_lkain_ext.F util_file_name.F dgefa.f util_patch_test.F stpr_sjacobi.F util_dgeev.F \
-		util_test_cholesky.F dfill.F ga_lkain_2cpl3_ext.F ga_it2.F util_poltensor.F util_dpofa.F util_dgedi.F
+		util_test_cholesky.F dfill.F ga_lkain_2cpl3_ext.F ga_it2.F util_poltensor.F util_dpofa.F util_dgedi.F ma_solve.F zfill.f util_memcpy.c
 
 ifdef SPEECH
    LIB_DEFINES += -DSPEECH

From cd54c41dd4f8ffe10512b0aa7059eeb3f3a74b39 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 24 Oct 2023 21:44:46 -0700
Subject: [PATCH 086/407] fix broken 64_to_32 conversion

---
 src/ccsd/GNUmakefile | 5 +++++
 1 file changed, 5 insertions(+)

diff --git a/src/ccsd/GNUmakefile b/src/ccsd/GNUmakefile
index af107225ff..775d30eb4e 100644
--- a/src/ccsd/GNUmakefile
+++ b/src/ccsd/GNUmakefile
@@ -88,6 +88,11 @@ endif
      ccsd_mktau_ga.F \
      ccden_2pdmb.F \
      aoccsd2.F \
+     ccsd_fsig1.F \
+     ccsd_fsig2.F \
+     ccsd_trpdrv_bgp2.F \
+     ccsd_trpdrv_offload.F \
+     ccsd_trpdrv_openacc.F \
      moints_trp.F
 
 ifeq ($(TARGET),BGP)

From 79fa480e8a61f27b3fa108b36f2335cb1ca4ba43 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 24 Oct 2023 21:48:10 -0700
Subject: [PATCH 087/407] fix broken 64_to_32 conversion

---
 src/dimqm/GNUmakefile | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/dimqm/GNUmakefile b/src/dimqm/GNUmakefile
index 4394a60144..74f8d2967e 100644
--- a/src/dimqm/GNUmakefile
+++ b/src/dimqm/GNUmakefile
@@ -30,7 +30,7 @@
 
    LIB_INCLUDES = -I../nwdft/include -I../ddscf -I../util -I../nwdft/grid -I../NWints/hondo
 
-USES_BLAS = qmr_real.F dimqm_main.F 
+USES_BLAS = qmr_real.F dimqm_main.F CubicSpline.F dim_elfcon.F dim_elfder.F dim_tabcd.F qmr_complex.F qmr_seed_complex.F qmr_seed_real.F seeded_qmr_complex.F seeded_qmr_real.F seeded_qmr_real_augment.F 
 
 HEADERS = dimqm.fh dimqm_constants.fh
 

From d4318f4646a799bb122ef4bd4e2db0a87883bcc2 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 24 Oct 2023 21:50:43 -0700
Subject: [PATCH 088/407] fix broken 64_to_32 conversion

---
 src/stepper/GNUmakefile | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/stepper/GNUmakefile b/src/stepper/GNUmakefile
index 30ffb03dac..dae21aee2c 100644
--- a/src/stepper/GNUmakefile
+++ b/src/stepper/GNUmakefile
@@ -21,7 +21,7 @@
        LIBRARY = libstepper.a
    LIB_TARGETS = 
 
-   USES_BLAS = stpr_driver.F stpr_mkstep.F stpr_partit.F
+   USES_BLAS = stpr_driver.F stpr_mkstep.F stpr_partit.F stpr_gh_at.F
 
 include ../config/makefile.h
 include ../config/makelib.h

From 35afd41988c2f05429bfdfabb8329e9b0f7b571f Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 24 Oct 2023 21:56:33 -0700
Subject: [PATCH 089/407] fix broken 64_to_32 conversion

---
 src/cons/GNUmakefile | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/cons/GNUmakefile b/src/cons/GNUmakefile
index 14b012c5d0..40df689685 100644
--- a/src/cons/GNUmakefile
+++ b/src/cons/GNUmakefile
@@ -3,6 +3,7 @@
   
   OBJ = cons_input.o cons.o cons_utils.o cons_springs.o cons_rtdb.o cons_data.o
  
+  USES_BLAS = cons_data.F
  
 
 

From 668121a14bb0489180e3a1792c668d27ee5dd2c5 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 24 Oct 2023 22:09:36 -0700
Subject: [PATCH 090/407] fix broken 64_to_32 conversion

---
 src/selci/GNUmakefile | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/selci/GNUmakefile b/src/selci/GNUmakefile
index a2ae9b43ce..9659367e9f 100644
--- a/src/selci/GNUmakefile
+++ b/src/selci/GNUmakefile
@@ -40,7 +40,7 @@ selci_hpp.o
 OBJ_OPTIMIZE = $(UOBJ) $(DVOBJ) $(CIOBJ) $(SELOBJ) $(BLAS)
 #OBJ = $(UOBJ) $(DVOBJ) $(CIOBJ) $(SELOBJ) $(BLAS)
 
-USES_BLAS = davids.F fcidim.F makeh.F makehs.F makhdb.F tester.F selci_hpp.F
+USES_BLAS = davids.F fcidim.F makeh.F makehs.F makhdb.F tester.F selci_hpp.F couple.c
 
 include ../config/makefile.h
 include ../config/makelib.h

From a57275e7beac2afef159f985cb133aaa2ca40a1e Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 24 Oct 2023 22:11:54 -0700
Subject: [PATCH 091/407] fix broken 64_to_32 conversion

---
 src/fft/pfft1.0/pfft/dcopy.F | 83 ------------------------------------
 1 file changed, 83 deletions(-)
 delete mode 100644 src/fft/pfft1.0/pfft/dcopy.F

diff --git a/src/fft/pfft1.0/pfft/dcopy.F b/src/fft/pfft1.0/pfft/dcopy.F
deleted file mode 100644
index 207a068dbf..0000000000
--- a/src/fft/pfft1.0/pfft/dcopy.F
+++ /dev/null
@@ -1,83 +0,0 @@
-*
-* $Id$
-*
-*======================================================================
-*
-* DISCLAIMER
-*
-* This material was prepared as an account of work sponsored by an
-* agency of the United States Government.  Neither the United States
-* Government nor the United States Department of Energy, nor Battelle,
-* nor any of their employees, MAKES ANY WARRANTY, EXPRESS OR IMPLIED, OR
-* ASSUMES ANY LEGAL LIABILITY OR RESPONSIBILITY FOR THE ACCURACY,
-* COMPLETENESS, OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT,
-* SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE WOULD NOT
-* INFRINGE PRIVATELY OWNED RIGHTS.
-*
-* ACKNOWLEDGMENT
-*
-* This software and its documentation were produced with Government
-* support under Contract Number DE-AC06-76RLO-1830 awarded by the United
-* States Department of Energy.  The Government retains a paid-up
-* non-exclusive, irrevocable worldwide license to reproduce, prepare
-* derivative works, perform publicly and display publicly by or for the
-* Government, including the right to distribute to other Government
-* contractors.
-*
-*======================================================================
-*
-*  -- PFFT routine (version 1.0) --
-*     Pacific Northwest Laboratory
-*     April 5, 1995
-*
-*======================================================================
-      subroutine  dcopy(n,dx,incx,dy,incy)
-c
-c     copies a vector, x, to a vector, y.
-c     uses unrolled loops for increments equal to one.
-c     jack dongarra, linpack, 3/11/78.
-c     modified 12/3/93, array(1) declarations changed to array(*)
-c
-      double precision dx(*),dy(*)
-      integer i,incx,incy,ix,iy,m,mp1,n
-c
-      if(n.le.0)return
-      if(incx.eq.1.and.incy.eq.1)go to 20
-c
-c        code for unequal increments or equal increments
-c          not equal to 1
-c
-      ix = 1
-      iy = 1
-      if(incx.lt.0)ix = (-n+1)*incx + 1
-      if(incy.lt.0)iy = (-n+1)*incy + 1
-      do 10 i = 1,n
-        dy(iy) = dx(ix)
-        ix = ix + incx
-        iy = iy + incy
-   10 continue
-      return
-c
-c        code for both increments equal to 1
-c
-c
-c        clean-up loop
-c
-   20 m = mod(n,7)
-      if( m .eq. 0 ) go to 40
-      do 30 i = 1,m
-        dy(i) = dx(i)
-   30 continue
-      if( n .lt. 7 ) return
-   40 mp1 = m + 1
-      do 50 i = mp1,n,7
-        dy(i) = dx(i)
-        dy(i + 1) = dx(i + 1)
-        dy(i + 2) = dx(i + 2)
-        dy(i + 3) = dx(i + 3)
-        dy(i + 4) = dx(i + 4)
-        dy(i + 5) = dx(i + 5)
-        dy(i + 6) = dx(i + 6)
-   50 continue
-      return
-      end

From 3c88816e38243ac338eb3d88362b0707239f22ec Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 24 Oct 2023 22:16:55 -0700
Subject: [PATCH 092/407] fix broken 64_to_32 conversion

---
 src/rimp2_grad/GNUmakefile | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/rimp2_grad/GNUmakefile b/src/rimp2_grad/GNUmakefile
index d0f3b4d01f..c100f264c3 100644
--- a/src/rimp2_grad/GNUmakefile
+++ b/src/rimp2_grad/GNUmakefile
@@ -15,7 +15,7 @@ OBJ =	rimp2g.o rimp2g_e_mem.o rimp2g_parm.o rimp2g_timers.o driver_e.o \
 
 OBJ_OPTIMIZE = 
 
-USES_BLAS = rimp2g_v_e2.F
+USES_BLAS = driver_e.F e_final.F mk_w2.F ns2_2e2c.F p2ab.F t_stats.F
 
 include ../config/makefile.h
 include ../config/makelib.h

From 128d4354158079bd9ac10dd46cecc3d223915693 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 24 Oct 2023 22:18:01 -0700
Subject: [PATCH 093/407] fix broken 64_to_32 conversion

---
 src/rism/GNUmakefile | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/rism/GNUmakefile b/src/rism/GNUmakefile
index 53e593e3a4..49952a5f5f 100644
--- a/src/rism/GNUmakefile
+++ b/src/rism/GNUmakefile
@@ -11,7 +11,7 @@ LIBRARY=librism.a
 
 HEADERS=
 
-USES_BLAS=
+USES_BLAS= task_rism.F
 
 include ../config/makefile.h
 

From 2ff480c7ae380d9c77e475f9517a19a4709e1488 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 24 Oct 2023 22:24:20 -0700
Subject: [PATCH 094/407] fix broken 64_to_32 conversion

---
 src/mm/GNUmakefile | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/src/mm/GNUmakefile b/src/mm/GNUmakefile
index 22160cd98b..a3e5313ab2 100644
--- a/src/mm/GNUmakefile
+++ b/src/mm/GNUmakefile
@@ -1,11 +1,11 @@
 # $Id: GNUmakefile 25498 2014-04-18 02:44:47Z d3y133 $
   LIBRARY = libmm.a
-  
+
   OBJ =  mm_input.o mm_data.o mm_coords.o mm_vdw.o mm_bond.o mm_bond_coords.o \
          mm_link.o mm_geom.o mm_vdw_coords.o mm_bq.o mm_neb.o mm_cons.o
 
-  USES_BLAS = mm_input.F
- 
+  USES_BLAS = mm_input.F mm_bond.F mm_bond_coords.F mm_data.F mm_geom.F mm_link.F mm_vdw.F mm_vdw_coords.F
+
 HEADERS = mm.fh mm_params.fh
 
 include ../config/makefile.h

From c298bdc40357baf3d343dba3a08ab76fc0823c8a Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 24 Oct 2023 22:26:44 -0700
Subject: [PATCH 095/407] fix broken 64_to_32 conversion

---
 src/geninterface/GNUmakefile | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/src/geninterface/GNUmakefile b/src/geninterface/GNUmakefile
index 93f87ea714..f2cc731c3b 100644
--- a/src/geninterface/GNUmakefile
+++ b/src/geninterface/GNUmakefile
@@ -6,6 +6,8 @@
   
   OBJ = geninterface.o NWChemWrap.o
 
+  USES_BLAS = geninterface.F
+
   HEADERS = geninterface.fh
 
 include ../config/makefile.h

From 5b4b29fcb1c4a5cc18c62e307a03e4a35a4c5c5d Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 24 Oct 2023 22:28:42 -0700
Subject: [PATCH 096/407] fix broken 64_to_32 conversion

---
 src/chelp/grid/GNUmakefile | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/src/chelp/grid/GNUmakefile b/src/chelp/grid/GNUmakefile
index fe15c94b06..22b0f5add0 100644
--- a/src/chelp/grid/GNUmakefile
+++ b/src/chelp/grid/GNUmakefile
@@ -6,6 +6,8 @@
                  chelp_atom_rad.o\
                  chelp_grid_data.o
 
+USES_BLAS = chelp_grid.F chelp_grid_data.F
+
 LIBRARY=libchelp.a
 
 HEADERS=

From 16d905dd0b49449e811a7428270c22e43b6dd231 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 24 Oct 2023 22:30:03 -0700
Subject: [PATCH 097/407] fix broken 64_to_32 conversion

---
 src/ddscf/GNUmakefile      | 2 +-
 src/ddscf/fast/GNUmakefile | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/ddscf/GNUmakefile b/src/ddscf/GNUmakefile
index 71b60399eb..079725edcc 100644
--- a/src/ddscf/GNUmakefile
+++ b/src/ddscf/GNUmakefile
@@ -70,7 +70,7 @@
     USES_BLAS = ao_fock_2e.F ao_replicated.F fock_2e_file.F fock_2e_slab.F int2e_file.F \
                 movecs_lock.F movecs_phase.F riscf_fock.F riscf_trans.F rohf_diis.F \
                 rohf_k2cf.F scf_movecs.F scf_vec_guess.F uhf.F movecs_frag.F localize.F fock_2e.F \
-		fock_2e_cam.F int_1e_ga.F movecs_rotate.F vectors.F ga_get2eri.F cosmo_fock.F fast/cheby.F
+		fock_2e_cam.F int_1e_ga.F movecs_rotate.F vectors.F ga_get2eri.F cosmo_fock.F
 
 HEADERS = schwarz.fh cscfps.fh cfock.fh cscf.fh cint2efile.fh cfockmul.fh crohf.fh cosmo.fh cuhf.fh frozemb.fh
 
diff --git a/src/ddscf/fast/GNUmakefile b/src/ddscf/fast/GNUmakefile
index 79765f511c..746424f95a 100644
--- a/src/ddscf/fast/GNUmakefile
+++ b/src/ddscf/fast/GNUmakefile
@@ -19,7 +19,7 @@ ifdef TESTING
   OBJ_OPTIMIZE = 
 endif
 
- USES_BLAS = potential.F pot_shell.F fmm.F newfmm.F testfmm.F cart_trans.F xlm_poles.F fastj.F solver.F
+ USES_BLAS = potential.F pot_shell.F fmm.F newfmm.F testfmm.F cart_trans.F xlm_poles.F fastj.F solver.F cheby.F
 
  LIB_TARGETS = solver testcheby testcarttrans testfmm
 

From 7b417b6309c14a04dfbd10042a8052ae06310b82 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 24 Oct 2023 22:34:03 -0700
Subject: [PATCH 098/407] fix broken 64_to_32 conversion

---
 src/cckohn/GNUmakefile        | 2 +-
 src/cckohn/bessel/GNUmakefile | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/cckohn/GNUmakefile b/src/cckohn/GNUmakefile
index 6cebc52131..2a67deee47 100644
--- a/src/cckohn/GNUmakefile
+++ b/src/cckohn/GNUmakefile
@@ -7,7 +7,7 @@ OBJ = cckohn.o cckohn_input.o cknew.o obftrans.o hbftrans.o \
 	bforthog.o fforth1.o fforth2.o denom.o top.o
 OBJ_OPTIMIZE = 
 
-USES_BLAS = 
+USES_BLAS = cknew.F
 
 SUBDIRS = bessel
 
diff --git a/src/cckohn/bessel/GNUmakefile b/src/cckohn/bessel/GNUmakefile
index 8507a7efa3..b5a4f26511 100644
--- a/src/cckohn/bessel/GNUmakefile
+++ b/src/cckohn/bessel/GNUmakefile
@@ -9,7 +9,7 @@ OBJ_OPTIMIZE =
 
 LIBRARY = libcckohn.a
 
-USES_BLAS = 
+USES_BLAS = ubesplg.F
 
 include ../../config/makefile.h
 include ../../config/makelib.h

From aeb07ecff4883ed16d0bcf266372dafcbfaf6bd6 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 24 Oct 2023 22:36:15 -0700
Subject: [PATCH 099/407] fix broken 64_to_32 conversion

---
 src/develop/GNUmakefile | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/develop/GNUmakefile b/src/develop/GNUmakefile
index dc584a359c..665f2d48aa 100644
--- a/src/develop/GNUmakefile
+++ b/src/develop/GNUmakefile
@@ -11,7 +11,7 @@
 
    LIBRARY = libtest.a
 
-USES_BLAS =     raktest.F rak20.F rak21.F rak22.F rak23.F jvltest.F rjhtrans.F cct_UHF.F rak25.F rak26.F rak27.F rak29.F rak30.F
+USES_BLAS =     raktest.F rak20.F rak21.F rak22.F rak23.F jvltest.F rjhtrans.F cct_UHF.F rak25.F rak26.F rak27.F rak29.F rak30.F jantest.F kgdtest.F uccsdtest.F
 
 include ../config/makefile.h
 include ../config/makelib.h

From 4b0b1548634bb8771e09733f0fe89799f1e3f64b Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 24 Oct 2023 23:14:16 -0700
Subject: [PATCH 100/407] pkg cleanup for runners

---
 travis/pkg_cleanup.sh | 21 +++++++++++++++++++++
 1 file changed, 21 insertions(+)
 create mode 100755 travis/pkg_cleanup.sh

diff --git a/travis/pkg_cleanup.sh b/travis/pkg_cleanup.sh
new file mode 100755
index 0000000000..306b5b9a27
--- /dev/null
+++ b/travis/pkg_cleanup.sh
@@ -0,0 +1,21 @@
+#!/usr/bin/env bash
+df -h
+if [[ $(uname -s) == "Linux" ]]; then
+ubuntu_ver=$(cat /etc/os-release | grep VERSION_ID |cut -d \" -f 2)
+dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -n
+sudo apt-get purge -y azure-cli || true
+sudo apt-get purge -y google-cloud-cli microsoft-edge-stable dotnet-sdk-7.0 dotnet-sdk-6.0 google-chrome-stable firefox
+sudo apt-get purge -y temurin-17-jdk temurin-11-jdk temurin-8-jdk
+if [[ $ubuntu_ver == "20.04" ]]; then
+sudo apt-get purge -y llvm-12-dev llvm-11-dev llvm-10-dev
+sudo apt-get purge -y hhvm
+sudo apt-get purge -y libgl1-mesa-dri
+fi
+if [[ $ubuntu_ver == "22.04" ]]; then
+sudo apt-get purge -y llvm-13-dev llvm-14-dev llvm-15-dev
+fi
+sudo apt-get -y clean
+sudo apt-get autoremove -y 
+dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -n
+df -h
+fi

From deb5167c9550bbea772b4e8740a97bda71da5725 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 24 Oct 2023 23:14:38 -0700
Subject: [PATCH 101/407] check 64_to_32 conversion

---
 travis/check_64_to_32.sh | 19 +++++++++++++++++++
 1 file changed, 19 insertions(+)
 create mode 100755 travis/check_64_to_32.sh

diff --git a/travis/check_64_to_32.sh b/travis/check_64_to_32.sh
new file mode 100755
index 0000000000..5037d69d08
--- /dev/null
+++ b/travis/check_64_to_32.sh
@@ -0,0 +1,19 @@
+#!/usr/bin/env bash
+cd src
+make  64_to_32 CONVERT_ALL=y
+make  32_to_64
+rm -f diff.out
+git diff -U0 . >& diff.out
+if [ $(wc -l diff.out | cut -d " " -f 1) != 0 ]; then
+    cat diff.out
+    echo "********** check_64_to_32 *********"
+    echo "********** found missing files ****"
+    echo "********** from USES_BLAS *********"
+    grep 'diff --git' diff.out  | cut -d ' ' -f 4 | sed -e "s/b\/src/src/" 
+    echo "***********************************"
+    exit 1
+else
+    echo "********** check_64_to_32 *********"
+    echo "********** found no missing files ****"
+    echo "********** from USES_BLAS *********"
+fi

From 7d8c8e756fef7b2e1ae7f3951f09c5467fdbbaf2 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 24 Oct 2023 23:15:00 -0700
Subject: [PATCH 102/407] check 64_to_32 conversion action

---
 .github/workflows/check_64_to_32.yml | 37 ++++++++++++++++++++++++++++
 1 file changed, 37 insertions(+)
 create mode 100644 .github/workflows/check_64_to_32.yml

diff --git a/.github/workflows/check_64_to_32.yml b/.github/workflows/check_64_to_32.yml
new file mode 100644
index 0000000000..27e2bcb260
--- /dev/null
+++ b/.github/workflows/check_64_to_32.yml
@@ -0,0 +1,37 @@
+name: check_64_to_32
+
+on:
+  push:
+    paths-ignore:
+      - .gitlab-ci.yml
+  pull_request:
+  release:
+  schedule:
+    - cron: '0 0 * * SUN'
+  repository_dispatch:
+    types: [backend_automation]
+  workflow_dispatch:
+jobs:
+  check:
+    if: |
+      github.event_name == 'schedule' ||
+      (!contains(github.event.head_commit.message, 'ci skip'))
+    runs-on: ubuntu
+    steps:
+      - name: pkg cleanup
+        run: |
+          ./travis/pkg_cleanup.sh
+        shell: bash
+      - name: Checkout code
+        uses: actions/checkout@v4
+        with:
+          show-progress:
+          fetch-depth: 200
+      - name: check
+        run: |
+          ./travis/check_64_to_32.sh
+  
+
+
+
+     

From c8cbbfa62ce7e86436b66a874dad6dc84d7384d6 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Edoardo=20Apr=C3=A0?= <edoardo.apra@gmail.com>
Date: Wed, 25 Oct 2023 10:09:41 -0700
Subject: [PATCH 103/407] fix runs on [ci skip]

---
 .github/workflows/check_64_to_32.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/check_64_to_32.yml b/.github/workflows/check_64_to_32.yml
index 27e2bcb260..5c2ff9183a 100644
--- a/.github/workflows/check_64_to_32.yml
+++ b/.github/workflows/check_64_to_32.yml
@@ -16,7 +16,7 @@ jobs:
     if: |
       github.event_name == 'schedule' ||
       (!contains(github.event.head_commit.message, 'ci skip'))
-    runs-on: ubuntu
+    runs-on: ubuntu-latest
     steps:
       - name: pkg cleanup
         run: |

From f7141edc4b85f7dcd2ce4423d0ec46469fdd2af6 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 25 Oct 2023 10:11:19 -0700
Subject: [PATCH 104/407] clone depth set to 1

---
 .github/workflows/check_64_to_32.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/check_64_to_32.yml b/.github/workflows/check_64_to_32.yml
index 5c2ff9183a..1aad3d004b 100644
--- a/.github/workflows/check_64_to_32.yml
+++ b/.github/workflows/check_64_to_32.yml
@@ -26,7 +26,7 @@ jobs:
         uses: actions/checkout@v4
         with:
           show-progress:
-          fetch-depth: 200
+          fetch-depth: 1
       - name: check
         run: |
           ./travis/check_64_to_32.sh

From 44fc5d5e3d0e8e0586ed437baf8c040dc0f7fab0 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 25 Oct 2023 10:12:53 -0700
Subject: [PATCH 105/407] debug cleanup

---
 .github/workflows/check_64_to_32.yml | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/.github/workflows/check_64_to_32.yml b/.github/workflows/check_64_to_32.yml
index 1aad3d004b..48f378d466 100644
--- a/.github/workflows/check_64_to_32.yml
+++ b/.github/workflows/check_64_to_32.yml
@@ -20,6 +20,8 @@ jobs:
     steps:
       - name: pkg cleanup
         run: |
+          ls -lrt
+          ls -lrt || true
           ./travis/pkg_cleanup.sh
         shell: bash
       - name: Checkout code

From 18c4c5e1f6980522e5c4b01620eb9e3112179d9c Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 25 Oct 2023 10:14:55 -0700
Subject: [PATCH 106/407] move cleanup after code checkout

---
 .github/workflows/check_64_to_32.yml | 12 ++++++------
 1 file changed, 6 insertions(+), 6 deletions(-)

diff --git a/.github/workflows/check_64_to_32.yml b/.github/workflows/check_64_to_32.yml
index 48f378d466..7553348e19 100644
--- a/.github/workflows/check_64_to_32.yml
+++ b/.github/workflows/check_64_to_32.yml
@@ -18,17 +18,17 @@ jobs:
       (!contains(github.event.head_commit.message, 'ci skip'))
     runs-on: ubuntu-latest
     steps:
-      - name: pkg cleanup
-        run: |
-          ls -lrt
-          ls -lrt || true
-          ./travis/pkg_cleanup.sh
-        shell: bash
       - name: Checkout code
         uses: actions/checkout@v4
         with:
           show-progress:
           fetch-depth: 1
+      - name: pkg cleanup
+        run: |
+          ls -lrt
+          ls -lrt travis || true
+          ./travis/pkg_cleanup.sh
+        shell: bash
       - name: check
         run: |
           ./travis/check_64_to_32.sh

From 741e8b5fee61e1b613178951f6b5da18071e2635 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 25 Oct 2023 10:20:52 -0700
Subject: [PATCH 107/407] install mpich

---
 travis/check_64_to_32.sh | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/travis/check_64_to_32.sh b/travis/check_64_to_32.sh
index 5037d69d08..3e3aa0e122 100755
--- a/travis/check_64_to_32.sh
+++ b/travis/check_64_to_32.sh
@@ -1,5 +1,9 @@
 #!/usr/bin/env bash
+sudo apt-get install -y mpich libmpich-dev
+export NWCHEM_TOP=`pwd`
+export USE_MPI=1
 cd src
+make nwchem_config NWCHEM_MODULES="all python"
 make  64_to_32 CONVERT_ALL=y
 make  32_to_64
 rm -f diff.out

From 11fbf424df17773785578333a98f54a2a4e5e1a8 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 25 Oct 2023 11:13:33 -0700
Subject: [PATCH 108/407] fix converting message

---
 src/config/32_to_64 | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/config/32_to_64 b/src/config/32_to_64
index 78f5cd5c9e..1a175e00d8 100755
--- a/src/config/32_to_64
+++ b/src/config/32_to_64
@@ -32,7 +32,7 @@ fi
 for file in "$@"
 do
 
-   echo converting "$file" to 32-bit integers for BLAS/LAPACK
+   echo converting "$file" to 64-bit integers for BLAS/LAPACK
       ($perlexe $perlscript $file) &	
 
    let njob++

From 2eb78a29d09ea9e8abaa4e06a378c0b474411868 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 25 Oct 2023 11:24:44 -0700
Subject: [PATCH 109/407] fix list of files to convert

---
 src/peigs/comm/GNUmakefile | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/peigs/comm/GNUmakefile b/src/peigs/comm/GNUmakefile
index 1d451e7400..70eb1be2ac 100644
--- a/src/peigs/comm/GNUmakefile
+++ b/src/peigs/comm/GNUmakefile
@@ -42,10 +42,10 @@ realclean:
  CNFDIR := $(NWCHEM_TOP)/src/config
 .PHONY:	 64_to_32 32_to_64
 64_to_32:
-	$(CNFDIR)/64_to_32 *c *f *F
+	$(CNFDIR)/64_to_32 *h  *F
 
 32_to_64:
-	$(CNFDIR)/32_to_64 *c *f *F
+	$(CNFDIR)/32_to_64 *h *F
 
 .SUFFIXES:	.o .s .F .f .c
 

From 4525910cae4d94fcdbc849a5cb9029b033d4d37d Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 25 Oct 2023 11:26:23 -0700
Subject: [PATCH 110/407] fix list of files to convert

---
 src/peigs/ctof/GNUmakefile | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/peigs/ctof/GNUmakefile b/src/peigs/ctof/GNUmakefile
index dde2cb3de3..b303c2f000 100644
--- a/src/peigs/ctof/GNUmakefile
+++ b/src/peigs/ctof/GNUmakefile
@@ -36,10 +36,10 @@ clean:
  CNFDIR := $(NWCHEM_TOP)/src/config
 .PHONY:	 64_to_32 32_to_64
 64_to_32:
-	$(CNFDIR)/64_to_32 *c *f *F
+	$(CNFDIR)/64_to_32 *c
 
 32_to_64:
-	$(CNFDIR)/32_to_64 *c *f *F
+	$(CNFDIR)/32_to_64 *c
 
 .c.o:	 ;	$(peigs_CC) -c $<
  

From 6ad2e5618520ad67eb4a74f4d8aa49a74d8573a5 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 25 Oct 2023 11:50:45 -0700
Subject: [PATCH 111/407] fix broken 64_to_32 conversion

---
 src/gradients/GNUmakefile | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/gradients/GNUmakefile b/src/gradients/GNUmakefile
index 1345b49cb4..738a9085c2 100644
--- a/src/gradients/GNUmakefile
+++ b/src/gradients/GNUmakefile
@@ -4,7 +4,7 @@
        grad_dens.o grad_inp.o ga_reorder.o
  OBJ_OPTIMIZE = grad2.o grad_getdens.o
 
-   USES_BLAS = grad2.F ga_reorder.F grad_dens.F
+   USES_BLAS = grad2.F ga_reorder.F grad_dens.F grad_force.F
 
    LIBRARY = libgradients.a
 

From 436b0b2871057564183875e2b585dd600fbd3c0f Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 25 Oct 2023 11:51:27 -0700
Subject: [PATCH 112/407] fix broken 64_to_32 conversion

---
 src/nwpw/band/lib/psi/GNUmakefile | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/nwpw/band/lib/psi/GNUmakefile b/src/nwpw/band/lib/psi/GNUmakefile
index f8a17b8e1c..45283f5a9b 100644
--- a/src/nwpw/band/lib/psi/GNUmakefile
+++ b/src/nwpw/band/lib/psi/GNUmakefile
@@ -29,7 +29,7 @@
 
       LIBRARY = libband.a
 
-    USES_BLAS = cpsi.F c_geodesic.F c_geodesic2.F cpsi_lmbda.F cpsi_lmbda2.F BGrsm.F cpsi_KS.F cpsi_read.F cpsi_write.F v_cpsi_read.F v_cpsi_write.F 
+    USES_BLAS = cpsi.F c_geodesic.F c_geodesic2.F cpsi_lmbda.F cpsi_lmbda2.F BGrsm.F cpsi_KS.F cpsi_read.F cpsi_write.F v_cpsi_read.F v_cpsi_write.F c_rho_symmetrizer.F
 
   LIB_DEFINES = 
 

From 509a3c959651c1c394987354b7bc3b84c688a72c Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 25 Oct 2023 11:51:56 -0700
Subject: [PATCH 113/407] fix broken 64_to_32 conversion

---
 src/nwpw/nwpwlib/ion/GNUmakefile | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/nwpw/nwpwlib/ion/GNUmakefile b/src/nwpw/nwpwlib/ion/GNUmakefile
index 980e57cd11..ea3c6e9d22 100644
--- a/src/nwpw/nwpwlib/ion/GNUmakefile
+++ b/src/nwpw/nwpwlib/ion/GNUmakefile
@@ -23,7 +23,7 @@
 
       LIBRARY = libnwpwlib.a
 
-    USES_BLAS = ion.F fcoord.f incell1.f incell2.f incell3.f unfold.f seperate_molpsp.F seperate_pointcharge.F ion_FixIon.F
+    USES_BLAS = ion.F fcoord.f incell1.f incell2.f incell3.f unfold.f seperate_molpsp.F seperate_pointcharge.F ion_FixIon.F ion_scaling_atoms.F
 
   LIB_DEFINES = 
 

From 42e18034fa2a61c1eadef8d486d22b6460c0c9e8 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 25 Oct 2023 11:52:37 -0700
Subject: [PATCH 114/407] fix broken 64_to_32 conversion

---
 src/nwpw/nwpwlib/utilities/GNUmakefile | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/nwpw/nwpwlib/utilities/GNUmakefile b/src/nwpw/nwpwlib/utilities/GNUmakefile
index 31220a29f3..fcfe8dc049 100644
--- a/src/nwpw/nwpwlib/utilities/GNUmakefile
+++ b/src/nwpw/nwpwlib/utilities/GNUmakefile
@@ -53,7 +53,7 @@
 
       LIBRARY = libnwpwlib.a
 
-    USES_BLAS = auto_corr.F  matrix.f nwpw_scf_mixing.F kerker_G.F cell.F cellgeometry.F nwpw_list.F cpsi_data.F psi_data.F nwpw_diis.F nwpw_kain.F nwpw_matrix_invert.F generate_unfolded_xyz.F nwpw_fftpack3d.F 
+    USES_BLAS = auto_corr.F  matrix.f nwpw_scf_mixing.F kerker_G.F cell.F cellgeometry.F nwpw_list.F cpsi_data.F psi_data.F nwpw_diis.F nwpw_kain.F nwpw_matrix_invert.F generate_unfolded_xyz.F nwpw_fftpack3d.F  nwpw_kbpp_ray.F paw_utilities/nwpw_compcharge2.F task_paulsmatrix.F
 
   LIB_DEFINES = 
 

From 827daa2e945598c8334584e47e9f4e832873c5fc Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 25 Oct 2023 11:53:03 -0700
Subject: [PATCH 115/407] fix broken 64_to_32 conversion

---
 src/nwpw/pspw/charge/GNUmakefile | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/nwpw/pspw/charge/GNUmakefile b/src/nwpw/pspw/charge/GNUmakefile
index 2551d2a5e4..867e2ba02a 100644
--- a/src/nwpw/pspw/charge/GNUmakefile
+++ b/src/nwpw/pspw/charge/GNUmakefile
@@ -9,7 +9,7 @@
 
       LIBRARY = libpspw.a
 
-    USES_BLAS =  pspw_charge.F pspw_efield.F
+    USES_BLAS =  pspw_charge.F pspw_efield.F pspw_cosmo.F
   LIB_DEFINES =
   LIB_INCLUDES = 
 

From 5cf2ad8e7b301953e909eca0601404ea1464529d Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 25 Oct 2023 11:53:39 -0700
Subject: [PATCH 116/407] fix broken 64_to_32 conversion

---
 src/nwpw/pspw/cpsd/GNUmakefile | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/nwpw/pspw/cpsd/GNUmakefile b/src/nwpw/pspw/cpsd/GNUmakefile
index 02e02c44e3..3a693d2159 100644
--- a/src/nwpw/pspw/cpsd/GNUmakefile
+++ b/src/nwpw/pspw/cpsd/GNUmakefile
@@ -25,7 +25,7 @@
 
     USES_BLAS = psi_lmbda.f psi_lmbda2.f psi_lmbda3.f psi_lmbda_sic.f psi_lmbda_paw.f psi_lmbda_paw1.f \
                 inner_loop.F inner_loop_md.F cpsdv5.F cpmdv5.F psi_lmbda2.f psi_lmbda_omp.F \
-		          mmsdv1.F inner_loop_qmmm_step.F cpmd_qmmm_start.F cpmd_qmmm_stop.F mm_loop.F pspw_et.F
+		          mmsdv1.F inner_loop_qmmm_step.F cpmd_qmmm_start.F cpmd_qmmm_stop.F mm_loop.F pspw_et.F cprmdv1.F inner_loop_cprmd.F runsocket.F
 
   LIB_DEFINES =
 

From 15ec81b0e3032d84bb14ecb344e49c6394d735b9 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 25 Oct 2023 11:54:04 -0700
Subject: [PATCH 117/407] fix broken 64_to_32 conversion

---
 src/nwpw/pspw/lib/exchange-correlation/vdw-DF/GNUmakefile | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/nwpw/pspw/lib/exchange-correlation/vdw-DF/GNUmakefile b/src/nwpw/pspw/lib/exchange-correlation/vdw-DF/GNUmakefile
index 126d5fa1d8..35431a25b8 100644
--- a/src/nwpw/pspw/lib/exchange-correlation/vdw-DF/GNUmakefile
+++ b/src/nwpw/pspw/lib/exchange-correlation/vdw-DF/GNUmakefile
@@ -12,7 +12,7 @@
 
       LIBRARY = libpspw.a
 
-    USES_BLAS = vdw-DF.F
+    USES_BLAS = vdw-DF.F vdw_DF_kernel.F
 
 
   LIB_DEFINES = 

From ca6653a34e33fea87a0ae70e0730d19cbb370c46 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 25 Oct 2023 11:54:31 -0700
Subject: [PATCH 118/407] fix broken 64_to_32 conversion

---
 src/nwpw/pspw/makepsi/GNUmakefile | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/nwpw/pspw/makepsi/GNUmakefile b/src/nwpw/pspw/makepsi/GNUmakefile
index 308f46eb3d..4d70c3b23f 100644
--- a/src/nwpw/pspw/makepsi/GNUmakefile
+++ b/src/nwpw/pspw/makepsi/GNUmakefile
@@ -33,7 +33,7 @@
 
       LIBRARY = libpspw.a
 
-    USES_BLAS = wvfnc_init.F v_wvfnc_init.F wvfnc_expander.F v_wvfnc_new.F wvfnc_new.F silvestrelli_minimize.F expand_cell.F  wvfnc_expand_cell.F band_reformat_c_wvfnc.F wvfnc_adjust.F silvestrelli_minimize_old.F makenodefunctions.F pspw_wannier2.F 
+    USES_BLAS = wvfnc_init.F v_wvfnc_init.F wvfnc_expander.F v_wvfnc_new.F wvfnc_new.F silvestrelli_minimize.F expand_cell.F  wvfnc_expand_cell.F band_reformat_c_wvfnc.F wvfnc_adjust.F silvestrelli_minimize_old.F makenodefunctions.F pspw_wannier2.F pspw_wannier.F
 
   LIB_DEFINES = 
 

From a882a02aeac984098890d12d1255736cb0d59afc Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 25 Oct 2023 11:54:55 -0700
Subject: [PATCH 119/407] fix broken 64_to_32 conversion

---
 src/tce/ccsd/GNUmakefile | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/tce/ccsd/GNUmakefile b/src/tce/ccsd/GNUmakefile
index 5d593e51ca..6dad7050c3 100644
--- a/src/tce/ccsd/GNUmakefile
+++ b/src/tce/ccsd/GNUmakefile
@@ -13,7 +13,7 @@ LIBRARY = libtce.a
 USES_BLAS = ccsd_e.F ccsd_t1.F ccsd_t2.F cc2_t1.F cc2_t2.F \
             ccsd_1prdm_hh.F ccsd_1prdm_hp.F ccsd_1prdm_ph.F \
             ccsd_1prdm_pp.F ccsd_1prdm.F \
-            icsd_t1.F icsd_t2.F ccsd_t2_8.F ccsd_kernels.F
+            icsd_t1.F icsd_t2.F ccsd_t2_8.F ccsd_kernels.F sd_t2_8_loops.F
 
 
 LIB_DEFINES = -DDEBUG_PRINT

From 309699c611dffc6c8e2adbd2e101fce6c108ddc2 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 25 Oct 2023 11:57:09 -0700
Subject: [PATCH 120/407] fix broken 64_to_32 conversion

---
 src/tce/ducc/GNUmakefile | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/tce/ducc/GNUmakefile b/src/tce/ducc/GNUmakefile
index 2ee55a2972..948d3bb0cd 100644
--- a/src/tce/ducc/GNUmakefile
+++ b/src/tce/ducc/GNUmakefile
@@ -5,7 +5,7 @@ LIB_INCLUDES = -I../include
 
 LIBRARY = libtce.a
 
-USES_BLAS = rot_vir.F
+USES_BLAS = rot_vir.F map_hcore.F
 
 LIB_DEFINES = -DDEBUG_PRINT
 

From 9f3aae7b072f0056a4b0943e2dafc67676238e92 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 25 Oct 2023 11:58:13 -0700
Subject: [PATCH 121/407] fix broken 64_to_32 conversion

---
 src/tce/cr-eomccsd_t/GNUmakefile | 12 ++++++------
 1 file changed, 6 insertions(+), 6 deletions(-)

diff --git a/src/tce/cr-eomccsd_t/GNUmakefile b/src/tce/cr-eomccsd_t/GNUmakefile
index c5e760f7fd..8b55ff0b24 100644
--- a/src/tce/cr-eomccsd_t/GNUmakefile
+++ b/src/tce/cr-eomccsd_t/GNUmakefile
@@ -195,12 +195,12 @@ nr0.F \
 q3rexpt2.F \
 t2t12.F \
 creomccsd_t_n2_mem.F \
-cr_eomccsd_t.F\
-q3rexpt2_6dts.F\
-creomccsd_t_n2_mem_6dts.F\
-cr_eomccsd_t_6dts.F\
-cr_ccsd_t_N_6dts.F\
-cr_ccsd_t_E_6dts.F\
+cr_eomccsd_t.F \
+q3rexpt2_6dts.F \
+creomccsd_t_n2_mem_6dts.F \
+cr_eomccsd_t_6dts.F \
+cr_ccsd_t_N_6dts.F \
+cr_ccsd_t_E_6dts.F \
 cr_eomccsd_t_6dts_d4d5_parallel.F
 
 

From e1dc19cb5fc8210e95bf9bd7df674a4fefd4525f Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 25 Oct 2023 12:15:18 -0700
Subject: [PATCH 122/407] increased number of parallel jobs to 6

---
 src/config/32_to_64 | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/config/32_to_64 b/src/config/32_to_64
index 1a175e00d8..c3836b138a 100755
--- a/src/config/32_to_64
+++ b/src/config/32_to_64
@@ -25,7 +25,7 @@ fi
    perlscript=${NWCHEM_TOP}/src/config/32_to_64.pl
 
 
- JOB_LIMIT=4
+ JOB_LIMIT=6
 
  njob=0
 

From 5bf9bc87437ef8c68b4c6039cf026b0669f7e468 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 25 Oct 2023 13:58:08 -0700
Subject: [PATCH 123/407] rename zrot variable to avoid 64_to_32 problems

---
 src/gradients/GNUmakefile  |  2 +-
 src/gradients/grad_force.F | 14 +++++++-------
 2 files changed, 8 insertions(+), 8 deletions(-)

diff --git a/src/gradients/GNUmakefile b/src/gradients/GNUmakefile
index 738a9085c2..1345b49cb4 100644
--- a/src/gradients/GNUmakefile
+++ b/src/gradients/GNUmakefile
@@ -4,7 +4,7 @@
        grad_dens.o grad_inp.o ga_reorder.o
  OBJ_OPTIMIZE = grad2.o grad_getdens.o
 
-   USES_BLAS = grad2.F ga_reorder.F grad_dens.F grad_force.F
+   USES_BLAS = grad2.F ga_reorder.F grad_dens.F
 
    LIBRARY = libgradients.a
 
diff --git a/src/gradients/grad_force.F b/src/gradients/grad_force.F
index 26f7b986a1..8847a78a22 100644
--- a/src/gradients/grad_force.F
+++ b/src/gradients/grad_force.F
@@ -168,7 +168,7 @@ c
       integer ifocc
       logical oskel, omp2, odft, ocdfit, status,frac_occ
       double precision xfac(numfunc), jfac, kfac
-      double precision rot(3,3),xrot,yrot,zrot
+      double precision rot(3,3),xrot(3)
 c
       logical has_frac_occ
       external has_frac_occ
@@ -1240,12 +1240,12 @@ C     default: print the total forces
             if (.not. geom_cent_get(geom, i, tag, crd, q)) call errquit
      $           ('gradients: geometry corrupt?',0, GEOM_ERR)
             if(have_symrot) then
-         xrot = crd(1)*rot(1,1) + crd(2)*rot(2,1) + crd(3)*rot(3,1)
-         yrot = crd(1)*rot(1,2) + crd(2)*rot(2,2) + crd(3)*rot(3,2)
-         zrot = crd(1)*rot(1,3) + crd(2)*rot(2,3) + crd(3)*rot(3,3)
-         crd(1)=xrot
-         crd(2)=yrot
-         crd(3)=zrot
+         xrot(1) = crd(1)*rot(1,1) + crd(2)*rot(2,1) + crd(3)*rot(3,1)
+         xrot(2) = crd(1)*rot(1,2) + crd(2)*rot(2,2) + crd(3)*rot(3,2)
+         xrot(3) = crd(1)*rot(1,3) + crd(2)*rot(2,3) + crd(3)*rot(3,3)
+         crd(1)=xrot(1)
+         crd(2)=xrot(2)
+         crd(3)=xrot(3)
          fol(1)=dbl_mb(k_force+3*(i-1))
          fol(2)=dbl_mb(k_force+3*(i-1)+1)
          fol(3)=dbl_mb(k_force+3*(i-1)+2)

From 301eba7c60889a7bd15a5015ca1a412a2087e90e Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 25 Oct 2023 14:00:52 -0700
Subject: [PATCH 124/407] fix git file mode

---
 src/tce/cr-eomccsd_t/cr_ccsd_t_E_6dts.F                | 0
 src/tce/cr-eomccsd_t/cr_ccsd_t_N_6dts.F                | 0
 src/tce/cr-eomccsd_t/cr_eomccsd_t_6dts.F               | 0
 src/tce/cr-eomccsd_t/cr_eomccsd_t_6dts_d4d5_parallel.F | 0
 src/tce/cr-eomccsd_t/creomccsd_t_n2_mem_6dts.F         | 0
 src/tce/cr-eomccsd_t/q3rexpt2_6dts.F                   | 0
 6 files changed, 0 insertions(+), 0 deletions(-)
 mode change 100755 => 100644 src/tce/cr-eomccsd_t/cr_ccsd_t_E_6dts.F
 mode change 100755 => 100644 src/tce/cr-eomccsd_t/cr_ccsd_t_N_6dts.F
 mode change 100755 => 100644 src/tce/cr-eomccsd_t/cr_eomccsd_t_6dts.F
 mode change 100755 => 100644 src/tce/cr-eomccsd_t/cr_eomccsd_t_6dts_d4d5_parallel.F
 mode change 100755 => 100644 src/tce/cr-eomccsd_t/creomccsd_t_n2_mem_6dts.F
 mode change 100755 => 100644 src/tce/cr-eomccsd_t/q3rexpt2_6dts.F

diff --git a/src/tce/cr-eomccsd_t/cr_ccsd_t_E_6dts.F b/src/tce/cr-eomccsd_t/cr_ccsd_t_E_6dts.F
old mode 100755
new mode 100644
diff --git a/src/tce/cr-eomccsd_t/cr_ccsd_t_N_6dts.F b/src/tce/cr-eomccsd_t/cr_ccsd_t_N_6dts.F
old mode 100755
new mode 100644
diff --git a/src/tce/cr-eomccsd_t/cr_eomccsd_t_6dts.F b/src/tce/cr-eomccsd_t/cr_eomccsd_t_6dts.F
old mode 100755
new mode 100644
diff --git a/src/tce/cr-eomccsd_t/cr_eomccsd_t_6dts_d4d5_parallel.F b/src/tce/cr-eomccsd_t/cr_eomccsd_t_6dts_d4d5_parallel.F
old mode 100755
new mode 100644
diff --git a/src/tce/cr-eomccsd_t/creomccsd_t_n2_mem_6dts.F b/src/tce/cr-eomccsd_t/creomccsd_t_n2_mem_6dts.F
old mode 100755
new mode 100644
diff --git a/src/tce/cr-eomccsd_t/q3rexpt2_6dts.F b/src/tce/cr-eomccsd_t/q3rexpt2_6dts.F
old mode 100755
new mode 100644

From 71a8bfa02830ed10d9b1722d81293865cf836076 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 26 Oct 2023 16:54:51 -0700
Subject: [PATCH 125/407] scalapack: fix for 32-bit integers

---
 src/tools/get-tools-github     |  1 +
 src/tools/scalapacki4_patch.sh | 75 ++++++++++++++++++++++++++++++++++
 2 files changed, 76 insertions(+)
 create mode 100755 src/tools/scalapacki4_patch.sh

diff --git a/src/tools/get-tools-github b/src/tools/get-tools-github
index b5edbe7e58..214e3beceb 100755
--- a/src/tools/get-tools-github
+++ b/src/tools/get-tools-github
@@ -206,6 +206,7 @@ if [[ -d "ga-5.8.2" ]]; then
 	./peigstubs_patch.sh $GA_DIR
 	./mpipr-too-many_patch.sh $GA_DIR
 	./ga_ma_align_patch.sh $GA_DIR
+	./scalapacki4_patch.sh $GA_DIR
 	if [ $(uname -s) != "Darwin" ]; then
 	    ./autoconf_patch.sh $GA_DIR
 	fi
diff --git a/src/tools/scalapacki4_patch.sh b/src/tools/scalapacki4_patch.sh
new file mode 100755
index 0000000000..a9a5f9113f
--- /dev/null
+++ b/src/tools/scalapacki4_patch.sh
@@ -0,0 +1,75 @@
+#!/usr/bin/env bash
+rm -f scalapacki4.patch
+cat > scalapacki4.patch <<EOF
+--- $1/global/src/scalapack.F.org	2023-10-26 16:35:47.951995538 -0700
++++ $1/global/src/scalapack.F	2023-10-26 16:36:44.840284758 -0700
+@@ -1076,13 +1076,12 @@
+ c****
+       character*1 uplo         ! (input) 'U' or 'L'
+       integer     g_A          ! (input/output)
+-      logical status
+       integer dimA1, dimA2, typeA
+       integer me, nproc
+       integer n
+       integer i, j, hBUF
++      integer j0,j1,i0,i1
+       MA_ACCESS_INDEX_TYPE adrBUF
+-
+ c**** Check Environment
+       nproc = ga_nnodes()
+       me    = ga_nodeid()
+@@ -1101,27 +1100,38 @@
+       n = dimA1
+       
+ c**** Allocate BUF
+-      status = ma_push_get(MT_DBL, n, 'BUF', hBUF, adrBUF)
+-      if (.not.status)
++      if(.not.ma_push_get(MT_DBL, n, 'BUF', hBUF, adrBUF))
+      &     call ga_error(' ga_zeroUL: mem alloc failed BUF ', -1)
++      do i=0,n-1
++         dbl_mb(adrBUF+i)=0d0
++      enddo
+       
+       call ga_sync()
+ 
+-      do i = me+1, n, nproc
+-         call ga_get(g_A, 1, n, i, i, dbl_mb(adrBUF), n)
++      i0=me+1
++      i1=n
++      if (uplo.eq.'L') then
++         i0=me+2
++      elseif (uplo.eq.'U') then 
++         i1=n-1   
++      else
++         call ga_error('ga_symUL: uplo must be L or U ', 1)
++      endif
++      do i = i0, i1, nproc
+          if (uplo.eq.'L') then
+-c****       case L: make zero the upper triangle            
+-            call dcopy(i-1,0.0d0,0, dbl_mb(adrBUF),1)
++c**** case L: make zero the upper triangle            
++            j0=1
++            j1=i-1
+          elseif (uplo.eq.'U') then
+-c****       case U: make zero the lower triangle            
+-            call dcopy(n-i,0.0d0,0, dbl_mb(adrBUF+i),1)
+-         else
+-            call ga_error('ga_symUL: uplo must be L or U ', 1)
++c**** case U: make zero the lower triangle            
++            j0=i+1
++            j1=n
+          endif
+-         call ga_put(g_A, 1, n, i, i, dbl_mb(adrBUF), n)
+-      end do    !i
++         call ga_put(g_a, j0, j1, i, i, dbl_mb(adrBUF), n)
++      end do                    !i
+ c
+-      status = ma_pop_stack(hBUF)
++      if(.not.ma_pop_stack(hBUF)) call
++     c     ga_error(' ga_zeroUL: pop_stack failed  ',-1)
+       call ga_sync()
+       end
+ 
+EOF
+patch -p0 -s -N < ./scalapacki4.patch
+echo scalapacki4.patch applied

From 5068ef462693cb29b5007ada36075e0679ce24ab Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Mon, 30 Oct 2023 11:10:47 -0700
Subject: [PATCH 126/407] more 32-bit integer fixes for big-endiand archs

---
 src/tools/ga_diag_seg_i4_patch.sh | 35 +++++++++++++++++++++++++++++++
 src/tools/get-tools-github        |  1 +
 2 files changed, 36 insertions(+)
 create mode 100755 src/tools/ga_diag_seg_i4_patch.sh

diff --git a/src/tools/ga_diag_seg_i4_patch.sh b/src/tools/ga_diag_seg_i4_patch.sh
new file mode 100755
index 0000000000..479d419347
--- /dev/null
+++ b/src/tools/ga_diag_seg_i4_patch.sh
@@ -0,0 +1,35 @@
+#!/usr/bin/env bash
+rm -f ga_diag_seg_i4.patch
+cat > ga_diag_seg_i4.patch <<EOF
+--- $1/global/src/ga_diag_seq.F.org	2023-10-30 11:07:22.963036506 -0700
++++ $1/global/src/ga_diag_seq.F	        2023-10-28 20:21:34.000000000 -0700
+@@ -28,11 +28,12 @@
+       integer l_wrk
+       MA_ACCESS_INDEX_TYPE k_wrk
+       integer n2
++      INTGR4 n2_4
+ #endif
+       integer l_a, l_s
+       MA_ACCESS_INDEX_TYPE k_a, k_s
+       integer dim1, dim2, type, me
+-      INTGR4 n4,ierr
++      INTGR4 n4,ierr,one4
+       logical status
+ c
+ c
+@@ -94,8 +95,10 @@
+          call rsg(n, n, dbl_mb(k_a), dbl_mb(k_s), evals, 1,
+      $        dbl_mb(k_v), dbl_mb(k_fv1), dbl_mb(k_fv2), ierr)
+ #else
+-         call dsygv(1,'V','U',n4,dbl_mb(k_a),n,dbl_mb(k_s),n4,
+-     $              evals,dbl_mb(k_wrk),n2, ierr)
++         one4=1
++         n2_4=n2
++         call dsygv(one4,'V','U',n4,dbl_mb(k_a),n4,dbl_mb(k_s),n4,
++     $              evals,dbl_mb(k_wrk),n2_4, ierr)
+          if (ierr.ne.0)
+      $       call ga_error('ga_diag_seq: dsygv failed',ierr)
+ c We used to copy to preserve code symmetry with EISPACK
+EOF
+patch -p0 -s -N < ./ga_diag_seg_i4.patch
+echo ga_diag_seg_i4.patch applied
diff --git a/src/tools/get-tools-github b/src/tools/get-tools-github
index 214e3beceb..4735811aab 100755
--- a/src/tools/get-tools-github
+++ b/src/tools/get-tools-github
@@ -207,6 +207,7 @@ if [[ -d "ga-5.8.2" ]]; then
 	./mpipr-too-many_patch.sh $GA_DIR
 	./ga_ma_align_patch.sh $GA_DIR
 	./scalapacki4_patch.sh $GA_DIR
+	./ga_diag_seg_i4_patch.sh $GA_DIR
 	if [ $(uname -s) != "Darwin" ]; then
 	    ./autoconf_patch.sh $GA_DIR
 	fi

From 55fac64b39691e778bfb9392c83670a88487522c Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Mon, 30 Oct 2023 11:14:18 -0700
Subject: [PATCH 127/407] replaced TCGMSG and MPI calls with GA calls to avoid
 32-bit integer issues

---
 src/nwpw/nwpwlib/Parallel/Parallel-mpi.F | 15 ++++++++++-----
 1 file changed, 10 insertions(+), 5 deletions(-)

diff --git a/src/nwpw/nwpwlib/Parallel/Parallel-mpi.F b/src/nwpw/nwpwlib/Parallel/Parallel-mpi.F
index e8a1d9e414..c2e652b998 100644
--- a/src/nwpw/nwpwlib/Parallel/Parallel-mpi.F
+++ b/src/nwpw/nwpwlib/Parallel/Parallel-mpi.F
@@ -55,7 +55,8 @@ ccc#include "ga_mpi.fh"
 *     **** local variables ****
       integer MASTER
       parameter (MASTER=0)
-      integer i,mpierr,mygroup,myio,mydepth
+      integer i,mygroup,myio,mydepth
+      integer*4  mpierr
       character*50 nwfilename
       character*7 c_index_name
       external    c_index_name
@@ -100,8 +101,13 @@ c      call MPI_COMM_SIZE(MPI_COMM_WORLD,np,mpierr)
 
 #ifdef USE_SUBGROUPS
 #ifdef GA_DEV
+#if 0
       call MPI_COMM_RANK(comm_world,taskid,mpierr)
       call MPI_COMM_SIZE(comm_world,np,mpierr)
+#else      
+      np     = ga_nnodes()
+      taskid = ga_nodeid()
+#endif      
       mydepth = util_sgroup_depth()
       mygroup = util_sgroup_mygroup()
       if ((taskid.eq.MASTER).and.(mydepth.gt.0)) then
@@ -109,13 +115,12 @@ c      call MPI_COMM_SIZE(MPI_COMM_WORLD,np,mpierr)
      >              "nwpw"//c_index_name(mygroup)//".output")
       end if
 #else
-      np     = nnodes()
-      taskid = nodeid()
+      taskid = ga_nodeid()
 #endif
 
 #else
-      np     = nnodes()
-      taskid = nodeid()
+      np     = ga_nnodes()
+      taskid = ga_nodeid()
 #endif
 
 

From 45f057eca7e3bbe85815efe2bbcbbcacc6b95471 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Fri, 3 Nov 2023 18:04:24 -0700
Subject: [PATCH 128/407] 7.2.2 [ci skip]

---
 release.notes.7.2.2.md | 54 ++++++++++++++++++++++++++++++++++++++++++
 1 file changed, 54 insertions(+)
 create mode 100644 release.notes.7.2.2.md

diff --git a/release.notes.7.2.2.md b/release.notes.7.2.2.md
new file mode 100644
index 0000000000..6a58dbfc28
--- /dev/null
+++ b/release.notes.7.2.2.md
@@ -0,0 +1,54 @@
+NWChem Version 7.2.2 Release Notes
+==================================
+
+NWChem is now available on Github at
+https://github.com/nwchemgit/nwchem
+
+User Manual available from the NWChem website
+https://nwchemgit.github.io
+
+NWChem 7.2.2 is released as open-source under the ECL 2.0 license.
+
+NWChem 7.2.2 will be released with the latest Global Arrays Toolkit (v5.8.2).
+
+The  7.2.2 release is a maintenance release containing fixes/enhancements for the NWChem 7.2.0 tree
+
+The change log below is relative to the 7.2.0 code base.
+
+NEW FUNCTIONALITY
+-----
+
+   N/A
+   
+
+BUG FIXES/ENHANCEMENTS
+-----
+
+* header of the output file prints version 7.2.2
+
+* various fixes for big endian architectures (e.g.: sparc64, s390x)
+
+* compilation fixes for 64-bit architectures other than x86_64 and aarch64
+
+* fix compilation for Cray compilers
+
+* fixes for macOS Xcode 15
+
+* fixes for Intel OneAPI 2023 releases
+
+* memory fixes for ARMCI_NETWORK=MPI-PR https://github.com/GlobalArrays/ga/pull/310
+
+GITHUB ISSUES ADDRESSED
+----
+   * [pyqa3: Segmentation fault on Python 3.12](https://github.com/nwchemgit/nwchem/issues/892)
+   * [Shifter Image Parallelization Issues](https://github.com/nwchemgit/nwchem/issues/775)
+   * [Custom dielectric constant is ignored in COSMO calculations](https://github.com/nwchemgit/nwchem/issues/776)
+   * [NMR hyperfine coupling when wavefunction is closed-shell](https://github.com/nwchemgit/nwchem/issues/788)
+   * [Triplet CDSpectrum calculations failing](https://github.com/nwchemgit/nwchem/issues/796)
+   * [7.2.0 fails computing gradients of bare ECPs](https://github.com/nwchemgit/nwchem/issues/801)
+   * [SegV when USE_INTERNALBLAS=1 for version 7.2.0](https://github.com/nwchemgit/nwchem/issues/804)
+   * [Undefined symbol "ycnrm2"](https://github.com/nwchemgit/nwchem/issues/817)
+   * [Wrong symmetry assignments in TDDFT](https://github.com/nwchemgit/nwchem/issues/828)
+   * [GW might lead to incorrect results when symmetry is on](https://github.com/nwchemgit/nwchem/issues/829)
+   * [ch5n_nbo QA test fails](https://github.com/nwchemgit/nwchem/issues/864)
+   

From 2b5c56acfcc40ea6b9fdab5a0ce7eb6ea79147af Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Edoardo=20Apr=C3=A0?= <edoardo.apra@gmail.com>
Date: Fri, 3 Nov 2023 21:23:24 -0700
Subject: [PATCH 129/407] 7.2.2  [ci skip]

---
 README.md | 15 ++++++++-------
 1 file changed, 8 insertions(+), 7 deletions(-)

diff --git a/README.md b/README.md
index f884420c07..47d86020be 100644
--- a/README.md
+++ b/README.md
@@ -9,7 +9,8 @@
 [![Github Downloads Release 7.0.0](https://img.shields.io/github/downloads/nwchemgit/nwchem/v7.0.0-release/total.svg)](https://github.com/nwchemgit/nwchem/releases/tag/v7.0.0-release)
 [![Github Downloads Release 7.0.2](https://img.shields.io/github/downloads/nwchemgit/nwchem/v7.0.2-release/total.svg)](https://github.com/nwchemgit/nwchem/releases/tag/v7.0.2-release)
 [![Github Downloads Release 7.2.0](https://img.shields.io/github/downloads/nwchemgit/nwchem/v7.2.0-release/total.svg)](https://github.com/nwchemgit/nwchem/releases/tag/v7.2.0-release)
-[![Github Downloads Release 7.2.1](https://img.shields.io/github/downloads/nwchemgit/nwchem/v7.2.1-release/total.svg)](https://github.com/nwchemgit/nwchem/releases/tag/v7.2.0-release)
+[![Github Downloads Release 7.2.1](https://img.shields.io/github/downloads/nwchemgit/nwchem/v7.2.1-release/total.svg)](https://github.com/nwchemgit/nwchem/releases/tag/v7.2.1-release)  
+[![Github Downloads Release 7.2.2](https://img.shields.io/github/downloads/nwchemgit/nwchem/v7.2.2-release/total.svg)](https://github.com/nwchemgit/nwchem/releases/tag/v7.2.2-release)  
 
 [![All Releases tags](https://img.shields.io/github/release/nwchemgit/nwchem/all.svg)](https://github.com/nwchemgit/nwchem/releases)  
 [![EMSL](https://rawgit.com/nwchemgit/nwchem/master/contrib/git.nwchem/emsl_logo2.svg)](https://www.emsl.pnl.gov)
@@ -29,17 +30,17 @@ git clone https://github.com/nwchemgit/nwchem.git
 ```
 * 7.2.1 Release
 ```
-git clone  -b hotfix/release-7-2-0 https://github.com/nwchemgit/nwchem.git nwchem-7.2.1
+git clone  -b hotfix/release-7-2-0 https://github.com/nwchemgit/nwchem.git nwchem-7.2.2
 ```
-### Release 7.2.1
+### Release 7.2.2
 
 Release files available at the page  
-https://github.com/nwchemgit/nwchem/releases/tag/v7.2.1-release    
+https://github.com/nwchemgit/nwchem/releases/tag/v7.2.2-release    
 Tar files for download:  
-https://github.com/nwchemgit/nwchem/releases/download/v7.2.1-release/nwchem-7.2.1-release.revision-487f8b94-srconly.2023-10-04.tar.bz2  
-https://github.com/nwchemgit/nwchem/releases/download/v7.2.1-release/nwchem-7.2.1-release.revision-487f8b94-nonsrconly.2023-10-04.tar.bz2  
+https://github.com/nwchemgit/nwchem/releases/download/v7.2.2-release/nwchem-7.2.2-release.revision-74936fb9-srconly.2023-11-03.tar.bz2  
+https://github.com/nwchemgit/nwchem/releases/download/v7.2.2-release/nwchem-7.2.2-release.revision-74936fb9-nonsrconly.2023-11-03.tar.bz2  
 Release notes available at  
-https://github.com/nwchemgit/nwchem/blob/master/release.notes.7.2.1.md  
+https://github.com/nwchemgit/nwchem/blob/master/release.notes.7.2.2.md  
 
 ### Documentation
 https://nwchemgit.github.io

From fea98be4b414b4b85485fce5ab710aa87235df45 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Edoardo=20Apr=C3=A0?= <edoardo.apra@gmail.com>
Date: Fri, 3 Nov 2023 21:23:54 -0700
Subject: [PATCH 130/407] 7.2.2 [ci skip]

---
 README.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/README.md b/README.md
index 47d86020be..6e00e0c834 100644
--- a/README.md
+++ b/README.md
@@ -28,7 +28,7 @@ Source download instructions for developers
 ```
 git clone https://github.com/nwchemgit/nwchem.git
 ```
-* 7.2.1 Release
+* 7.2.2 Release
 ```
 git clone  -b hotfix/release-7-2-0 https://github.com/nwchemgit/nwchem.git nwchem-7.2.2
 ```

From 893f032309dc5452b00a5d359d34a9c805cce815 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Edoardo=20Apr=C3=A0?= <edoardo.apra@gmail.com>
Date: Fri, 3 Nov 2023 22:06:56 -0700
Subject: [PATCH 131/407] shields update [ci skip]

---
 README.md | 17 +++++++++--------
 1 file changed, 9 insertions(+), 8 deletions(-)

diff --git a/README.md b/README.md
index 6e00e0c834..8695960fbb 100644
--- a/README.md
+++ b/README.md
@@ -2,15 +2,16 @@
 [![NWChem_CI](https://img.shields.io/github/actions/workflow/status/nwchemgit/nwchem/github_actions.yml?style=plastic)](https://github.com/nwchemgit/nwchem/actions)   
 <!---[![Build Travis-CI Status](https://img.shields.io/travis/nwchemgit/nwchem.svg)](https://travis-ci.org/nwchemgit/nwchem/builds)--->
 [![License](https://img.shields.io/badge/license-ECL2-blue.svg)](https://raw.githubusercontent.com/nwchemgit/nwchem/master/LICENSE.md)  
-[![Github Downloads All Releases](https://img.shields.io/github/downloads/nwchemgit/nwchem/total.svg)](https://github.com/nwchemgit/nwchem/releases)   
+![Github Downloads All Releases](https://img.shields.io/github/downloads/nwchemgit/nwchem/total)   
 ![Homebrew Downloads](https://img.shields.io/homebrew/installs/dy/nwchem?label=Homebrew%20downloads)![Conda-Forge Downloads](https://img.shields.io/conda/dn/conda-forge/nwchem?label=Conda-forge%20downloads)![Docker Pulls](https://img.shields.io/docker/pulls/nwchemorg/nwchem-700.fedora.sockets?label=Docker%20pulls)    
-[![Github Downloads Release 6.8](https://img.shields.io/github/downloads/nwchemgit/nwchem/v6.8-release/total.svg)](https://github.com/nwchemgit/nwchem/releases/tag/v6.8-release)
-[![Github Downloads Release 6.8.1](https://img.shields.io/github/downloads/nwchemgit/nwchem/6.8.1-release/total.svg)](https://github.com/nwchemgit/nwchem/releases/tag/6.8.1-release)
-[![Github Downloads Release 7.0.0](https://img.shields.io/github/downloads/nwchemgit/nwchem/v7.0.0-release/total.svg)](https://github.com/nwchemgit/nwchem/releases/tag/v7.0.0-release)
-[![Github Downloads Release 7.0.2](https://img.shields.io/github/downloads/nwchemgit/nwchem/v7.0.2-release/total.svg)](https://github.com/nwchemgit/nwchem/releases/tag/v7.0.2-release)
-[![Github Downloads Release 7.2.0](https://img.shields.io/github/downloads/nwchemgit/nwchem/v7.2.0-release/total.svg)](https://github.com/nwchemgit/nwchem/releases/tag/v7.2.0-release)
-[![Github Downloads Release 7.2.1](https://img.shields.io/github/downloads/nwchemgit/nwchem/v7.2.1-release/total.svg)](https://github.com/nwchemgit/nwchem/releases/tag/v7.2.1-release)  
-[![Github Downloads Release 7.2.2](https://img.shields.io/github/downloads/nwchemgit/nwchem/v7.2.2-release/total.svg)](https://github.com/nwchemgit/nwchem/releases/tag/v7.2.2-release)  
+![Github Downloads Release 6.8](https://img.shields.io/github/downloads/nwchemgit/nwchem/v6.8-release/total)
+![Github Downloads Release 6.8.1](https://img.shields.io/github/downloads/nwchemgit/nwchem/6.8.1-release/total)  
+![Github Downloads Release 7.0.0](https://img.shields.io/github/downloads/nwchemgit/nwchem/v7.0.0-release/total)
+![Github Downloads Release 7.0.2](https://img.shields.io/github/downloads/nwchemgit/nwchem/v7.0.2-release/total)  
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From 1bcd9865436c7570db294629d3dcbbbdc6588ff6 Mon Sep 17 00:00:00 2001
From: Jeff Hammond <jeff.science@gmail.com>
Date: Wed, 11 Oct 2023 21:58:19 +0300
Subject: [PATCH 132/407] simplify code for e+=T2*V2

this code was using DGEMM to do a dot product, after transposing
a 4D tensor, when the DGEMM was just transposing it back.
also, an MA stack allocation was used for a scalar.
automatic code generation is amazing, isn't it? :-)

this change does the dot product directly, with loops,
without any transposes and with no unnecessary MA allocation.

Signed-off-by: Jeff Hammond <jeff.science@gmail.com>
---
 src/tce/ccsd/ccsd_e.F | 43 +++++++++++++++++--------------------------
 1 file changed, 17 insertions(+), 26 deletions(-)

diff --git a/src/tce/ccsd/ccsd_e.F b/src/tce/ccsd/ccsd_e.F
index 322c6cc448..7b2736fa5b 100644
--- a/src/tce/ccsd/ccsd_e.F
+++ b/src/tce/ccsd/ccsd_e.F
@@ -432,25 +432,17 @@ C     i0 ( )_vt + = 1/4 * Sum ( h3 h4 p1 p2 ) * t ( p1 p2 h3 h4 )_t * v ( h3 h4
       INTEGER h3b_2,h4b_2,p1b_2,p2b_2
       INTEGER dim_p1,dim_p2,dim_h3,dim_h4,dim_pphh
       INTEGER k_a,l_a,k_b,l_b,k_c,l_c
-      INTEGER k_as,l_as
       INTEGER k_bs,l_bs
-      INTEGER nsuperp,nsubh
       DOUBLE PRECISION alpha
-      DOUBLE PRECISION FACTORIAL
       EXTERNAL NXTASK
-      EXTERNAL FACTORIAL
+      double precision :: temp
+      double precision :: e_c
+      integer :: dimpp,dimhh,pp,hh,x,y
       nprocs = GA_NNODES()
       count = 0
       next = NXTASK(nprocs, 1)
       IF (next.eq.count) THEN
        IF (0 .eq. ieor(irrep_v,irrep_t)) THEN
-c
-c     create output array
-c
-      IF (.not.MA_PUSH_GET(mt_dbl,1,'noname',l_c,k_c)) 
-     1     CALL ERRQUIT('ccsd_e_2',9,MA_ERR)
-      dbl_mb(k_c) = 0.0d0
-c
       DO p1b = noab+1,noab+nvab
        DO p2b = p1b,noab+nvab
         DO h3b = 1,noab
@@ -473,19 +465,12 @@ c
 c
 c            a = t2
 c
-             IF (.not.MA_PUSH_GET(mt_dbl,dim_pphh,'as',l_as,k_as)) 
-     1            CALL ERRQUIT('ccsd_e_2',1,MA_ERR)
              IF (.not.MA_PUSH_GET(mt_dbl,dim_pphh,'a',l_a,k_a))
      1            CALL ERRQUIT('ccsd_e_2',2,MA_ERR)
              CALL GET_HASH_BLOCK(d_a,dbl_mb(k_a),dim_pphh,
      1            int_mb(k_a_offset),
      2            (h4b_1 - 1 + noab * (h3b_1 - 1 + noab * 
      3            (p2b_1 - noab - 1 + nvab * (p1b_1 - noab - 1)))))
-             CALL TCE_SORT_4(dbl_mb(k_a),dbl_mb(k_as),
-     1            dim_p1,dim_p2,dim_h3,dim_h4,
-     2            3,4,1,2,1.0d0)
-             IF (.not.MA_POP_STACK(l_a))
-     1            CALL ERRQUIT('ccsd_e_2',3,MA_ERR)
 c
 c            b = v2
 c
@@ -516,16 +501,24 @@ c
 c
 c            do the contraction
 c
-             CALL DGEMM('T','N',1,1,dim_pphh,alpha,
-     1            dbl_mb(k_as),dim_pphh,dbl_mb(k_b),
-     2            dim_pphh,1.0d0,dbl_mb(k_c),1)
+             dimpp = dim_p1*dim_p2
+             dimhh = dim_h3*dim_h4
+             temp = 0.0d0
+             do pp = 1,dimpp
+              do hh = 1,dimhh
+               x = (hh-1)+dimhh*(pp-1)
+               y = (pp-1)+dimpp*(hh-1)
+               temp = temp + dbl_mb(k_b+y) * dbl_mb(k_a+x)
+              enddo
+             enddo
+             e_c = e_c + alpha * temp
 c
 c            delete arrays
 c
              IF (.not.MA_POP_STACK(l_b))
      1            CALL ERRQUIT('ccsd_e_2',7,MA_ERR)
-             IF (.not.MA_POP_STACK(l_as))
-     1            CALL ERRQUIT('ccsd_e_2',8,MA_ERR)
+             IF (.not.MA_POP_STACK(l_a))
+     1            CALL ERRQUIT('ccsd_e_2',3,MA_ERR)
             END IF
            END IF
           END IF
@@ -533,15 +526,13 @@ c
         END DO
        END DO
       END DO
-      CALL ADD_HASH_BLOCK(d_c,dbl_mb(k_c),1,int_mb(k_c_offset),0)
-      IF (.not.MA_POP_STACK(l_c)) CALL ERRQUIT('ccsd_e_2',10,MA_ERR)
+      CALL ADD_HASH_BLOCK(d_c,e_c,1,int_mb(k_c_offset),0)
       END IF
       next = NXTASK(nprocs, 1)
       END IF
       count = count + 1
       next = NXTASK(-nprocs, 1)
       call GA_SYNC()
-      RETURN
       END
 
 

From fc729c4be745a656a88e92a74843d377da263c15 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 8 Nov 2023 15:26:08 -0800
Subject: [PATCH 133/407] use mpich 4.1.2

---
 src/libext/mpich/build_mpich.sh | 6 ++++--
 1 file changed, 4 insertions(+), 2 deletions(-)

diff --git a/src/libext/mpich/build_mpich.sh b/src/libext/mpich/build_mpich.sh
index d401bd3d49..3a39708c63 100755
--- a/src/libext/mpich/build_mpich.sh
+++ b/src/libext/mpich/build_mpich.sh
@@ -2,7 +2,8 @@
 source ../libext_utils/get_tgz.sh
 rm -rf mpich  mpich-?.?.?
 #VERSION=3.4.2
-VERSION=4.0.2
+#VERSION=4.0.2
+VERSION=4.1.2
 #curl -L http://www.mpich.org/static/downloads/${VERSION}/mpich-${VERSION}.tar.gz -o mpich.tgz
 #curl -L https://github.com/pmodels/mpich/releases/download/v${VERSION}/mpich-${VERSION}.tar.gz -o mpich.tgz
 get_tgz https://github.com/pmodels/mpich/releases/download/v${VERSION}/mpich-${VERSION}.tar.gz  mpich.tgz
@@ -59,7 +60,8 @@ if [ -x "$(command -v xx-info)" ]; then
     fi
 fi
 echo SHARED_FLAGS is $SHARED_FLAGS
-./configure --prefix=`pwd`/../.. --enable-fortran=all $SHARED_FLAGS  --disable-cxx --enable-romio --with-pm=gforker --with-device=ch3:nemesis --disable-cuda --disable-opencl --enable-silent-rules  --enable-fortran=all
+./configure --prefix=`pwd`/../.. --enable-fortran=all $SHARED_FLAGS  --disable-cxx --enable-romio --disable-cuda --disable-opencl --enable-silent-rules  --enable-fortran=all
+#./configure --prefix=`pwd`/../.. --enable-fortran=all $SHARED_FLAGS  --disable-cxx --enable-romio --with-pm=gforker --with-device=ch3:nemesis --disable-cuda --disable-opencl --enable-silent-rules  --enable-fortran=all
 if [[ "$?" != "0" ]]; then
     cat config.log
     echo "MPICH configuration failed"

From 810a1245fb5561d9488e75cce183004829ddacd3 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 8 Nov 2023 15:26:58 -0800
Subject: [PATCH 134/407] -fPIC for flangs

---
 src/libext/openblas/build_openblas.sh | 3 +++
 src/libext/scalapack/build_scalapa.sh | 3 +++
 2 files changed, 6 insertions(+)

diff --git a/src/libext/openblas/build_openblas.sh b/src/libext/openblas/build_openblas.sh
index 4a5df859ab..b7e8730487 100755
--- a/src/libext/openblas/build_openblas.sh
+++ b/src/libext/openblas/build_openblas.sh
@@ -153,6 +153,9 @@ elif  [[ -n ${FC} ]] && [[ $(../../../config/strip_compiler.sh "${FC}") == "flan
            LAPACK_FPFLAGS_VAL+=" -fdefault-integer-8"
 	fi
         FLANG_NEW=$( [ $( ${FC} --help |head -1| cut -d " " -f 2 )  == flang ] && echo true || echo false)
+        if [[ ${FLANG_NEW} == "true" ]]; then
+            LAPACK_FPFLAGS_VAL+=" -fPIC "
+	fi
 elif  [[ "${_FC}" == "crayftn" ]] ; then
 #    FORCETARGET+=' F_COMPILER=FLANG '
     LAPACK_FPFLAGS_VAL=" -s integer64 -ef "
diff --git a/src/libext/scalapack/build_scalapa.sh b/src/libext/scalapack/build_scalapa.sh
index e797bddff2..5112c0d6d4 100755
--- a/src/libext/scalapack/build_scalapa.sh
+++ b/src/libext/scalapack/build_scalapa.sh
@@ -269,6 +269,9 @@ echo 'nvfortran -V is ' `nvfortran -V`
       fi
     fi
 fi
+if  [[ ${FC_EXTRA} == flang ]]; then
+    Fortran_FLAGS+=" -fPIC "
+fi
 if  [[ ${FC_EXTRA} == gfortran ]] || [[ ${FC} == f95 ]]; then
     Fortran_FLAGS+=" -fPIC "
     if [[ "$(expr `${FC} -dumpversion | cut -f1 -d.` \> 7)" == 1 ]]; then

From 2249e837bebad250a1c9281dca9e026cb1c86e04 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Mon, 6 Nov 2023 14:39:49 -0800
Subject: [PATCH 135/407] updated patch form arm64 nvfortran

---
 src/libext/openblas/arm64_fopt.patch  | 44 +++++++++++++--------------
 src/libext/openblas/build_openblas.sh |  2 +-
 2 files changed, 23 insertions(+), 23 deletions(-)

diff --git a/src/libext/openblas/arm64_fopt.patch b/src/libext/openblas/arm64_fopt.patch
index 3b56b9b805..aa55010157 100644
--- a/src/libext/openblas/arm64_fopt.patch
+++ b/src/libext/openblas/arm64_fopt.patch
@@ -1,6 +1,6 @@
---- Makefile.arm64.orig	2021-12-19 11:55:57.000000000 -0800
-+++ Makefile.arm64	2022-02-08 12:56:50.000000000 -0800
-@@ -5,7 +5,7 @@
+--- Makefile.arm64.orig	2023-09-03 13:58:32.000000000 -0700
++++ Makefile.arm64	2023-11-06 14:34:50.055745712 -0800
+@@ -8,7 +8,7 @@
  endif
  ifneq (1, $(filter 1,$(GCCVERSIONGT4) $(ISCLANG)))
  CCOMMON_OPT += -march=armv8-a
@@ -9,7 +9,7 @@
  FCOMMON_OPT += -march=armv8-a
  endif
  
-@@ -15,7 +15,7 @@
+@@ -18,7 +18,7 @@
  
  ifeq ($(CORE), ARMV8)
  CCOMMON_OPT += -march=armv8-a
@@ -18,9 +18,9 @@
  FCOMMON_OPT += -march=armv8-a
  endif
  endif
-@@ -61,18 +61,18 @@
+@@ -71,18 +71,18 @@
  ifeq (1, $(filter 1,$(GCCVERSIONGTEQ7) $(ISCLANG)))
- ifeq ($(GCCVERSIONGTEQ9), 1)
+ ifeq (1, $(filter 1,$(GCCVERSIONGTEQ9) $(ISCLANG)))
  CCOMMON_OPT += -march=armv8.2-a -mtune=neoverse-n1
 -ifneq ($(F_COMPILER), NAG)
 +ifneq ($(F_COMPILER),$(findstring $(F_COMPILER),PGI NAG))
@@ -40,9 +40,9 @@
  FCOMMON_OPT += -march=armv8-a -mtune=cortex-a72
  endif
  endif
-@@ -83,18 +83,18 @@
+@@ -162,18 +162,18 @@
  ifeq (1, $(filter 1,$(GCCVERSIONGTEQ7) $(ISCLANG)))
- ifeq ($(GCCVERSIONGTEQ8), 1)
+ ifeq (1, $(filter 1,$(GCCVERSIONGTEQ8) $(ISCLANG)))
  CCOMMON_OPT += -march=armv8.2-a -mtune=cortex-a55
 -ifneq ($(F_COMPILER), NAG)
 +ifneq ($(F_COMPILER),$(findstring $(F_COMPILER),PGI NAG))
@@ -62,7 +62,7 @@
  FCOMMON_OPT += -march=armv8-a -mtune=cortex-a53
  endif
  endif
-@@ -102,21 +102,21 @@
+@@ -181,21 +181,21 @@
  
  ifeq ($(CORE), THUNDERX)
  CCOMMON_OPT += -march=armv8-a -mtune=thunderx
@@ -87,22 +87,22 @@
  FCOMMON_OPT += -march=armv8.1-a -mtune=thunderx2t99
  endif
  endif
-@@ -124,12 +124,12 @@
- ifeq ($(CORE), THUNDERX3T110)
- ifeq ($(GCCVERSIONGTEQ10), 1)
- CCOMMON_OPT += -march=armv8.3-a -mtune=thunderx3t110
+@@ -208,12 +208,12 @@
+ else
+ CCOMMON_OPT += -mtune=thunderx2t99
+ endif
 -ifneq ($(F_COMPILER), NAG)
-+ifneq ($(F_COMPILER),$(findstring $(F_COMPILER),PGI NAG))
++ifneq ($(F_COMPILER), PGI NAG)
  FCOMMON_OPT += -march=armv8.3-a -mtune=thunderx3t110
  endif
  else
  CCOMMON_OPT += -march=armv8.1-a -mtune=thunderx2t99
 -ifneq ($(F_COMPILER), NAG)
-+ifneq ($(F_COMPILER),$(findstring $(F_COMPILER),PGI NAG))
++ifneq ($(F_COMPILER), PGI NAG)
  FCOMMON_OPT += -march=armv8.1-a -mtune=thunderx2t99
  endif
  endif
-@@ -137,7 +137,7 @@
+@@ -221,7 +221,7 @@
  
  ifeq ($(CORE), VORTEX)
  CCOMMON_OPT += -march=armv8.3-a
@@ -111,7 +111,7 @@
  FCOMMON_OPT += -march=armv8.3-a
  endif
  endif
-@@ -145,7 +145,7 @@
+@@ -229,7 +229,7 @@
  ifeq (1, $(filter 1,$(GCCVERSIONGTEQ9) $(ISCLANG)))
  ifeq ($(CORE), TSV110)
  CCOMMON_OPT += -march=armv8.2-a -mtune=tsv110
@@ -120,12 +120,12 @@
  FCOMMON_OPT += -march=armv8.2-a -mtune=tsv110
  endif
  endif
-@@ -154,7 +154,7 @@
- ifeq ($(GCCVERSIONGTEQ9), 1)
- ifeq ($(CORE), EMAG8180)
- CCOMMON_OPT += -march=armv8-a -mtune=emag
+@@ -241,7 +241,7 @@
+ ifeq  ($(ISCLANG), 0)
+ CCOMMON_OPT += -mtune=emag
+ endif
 -ifneq ($(F_COMPILER), NAG)
-+ifneq ($(F_COMPILER),$(findstring $(F_COMPILER),PGI NAG))
++ifneq ($(F_COMPILER), PGI NAG)
  FCOMMON_OPT += -march=armv8-a -mtune=emag
  endif
  endif
diff --git a/src/libext/openblas/build_openblas.sh b/src/libext/openblas/build_openblas.sh
index b7e8730487..7885395e19 100755
--- a/src/libext/openblas/build_openblas.sh
+++ b/src/libext/openblas/build_openblas.sh
@@ -25,7 +25,7 @@ cd OpenBLAS
 #patch -p0 -s -N < ../makesys.patch
 #patch -p0 -s -N < ../icc_avx512.patch
 # patch for pgi/nvfortran missing -march=armv8
-#patch -p0 -s -N < ../arm64_fopt.patch
+patch -p0 -s -N < ../arm64_fopt.patch
 #patch -p1 -s -N < ../9402df5604e69f86f58953e3883f33f98c930baf.patch
 patch -p0 -s -N < ../crayftn.patch
 patch -p0 -s -N < ../f_check.patch

From e6b46cc6f3ef56a34a6872427cb75b7433e9ea7e Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 8 Nov 2023 15:51:47 -0800
Subject: [PATCH 136/407] only USE_INTERNALBLAS=y compiles the blas and lapack
 directories

---
 src/config/makefile.h | 102 ++++++------------------------------------
 1 file changed, 13 insertions(+), 89 deletions(-)

diff --git a/src/config/makefile.h b/src/config/makefile.h
index 33022f8083..8754b5ce19 100644
--- a/src/config/makefile.h
+++ b/src/config/makefile.h
@@ -491,9 +491,6 @@ ifeq ($(TARGET),SOLARIS)
 
     # Don\'t need this if using the SUN performance library
     #  need for BLASOPT business because of lapack and other possible missing entries
-    ifndef BLASOPT
-        CORE_SUBDIRS_EXTRA = blas lapack 
-    endif
 
     DEFINES = -DSOLARIS  -DNOAIO
     # Note that WS6 does not optimize robustly and if using this you must 
@@ -532,7 +529,7 @@ ifeq ($(TARGET),SOLARIS)
         CORE_LIBS +=  -SSL2
     else
         LDOPTIONS = -xildoff
-        CORE_LIBS +=  -lnwclapack $(BLASOPT) -lnwcblas  -lmvec
+        CORE_LIBS += -lmvec
     endif
  
  
@@ -563,7 +560,6 @@ ifeq ($(TARGET),SOLARIS64)
 #
 
     SHELL := $(NICE) /bin/sh
-    CORE_SUBDIRS_EXTRA = blas lapack
     CC = cc
     FC = f77
     DEFINES = -DSOLARIS  -DNOAIO -DSOLARIS64
@@ -613,14 +609,9 @@ ifeq ($(TARGET),SOLARIS64)
     LINK.f = $(FC) $(LDFLAGS) $(FOPTIONS)
     ifeq ($(FC),frt)
         LDOPTIONS = -SSL2
-        CORE_LIBS +=  -lnwclapack -lnwcblas
     else
         LDOPTIONS = -xs -xildoff
-        ifdef BLASOPT
-            CORE_LIBS +=   $(BLASOPT)   -lmvec
-        else
-            CORE_LIBS +=  -lnwclapack -lnwcblas  -lmvec
-        endif
+        CORE_LIBS += -lmvec
         CORE_LIBS += -lsocket -lrpcsvc -lnsl
         EXTRA_LIBS =  -ldl -lfsu
     endif
@@ -653,7 +644,6 @@ ifeq ($(TARGET),HPUX)
 # removed reference to MLIB since 8.3 version of MLIB 
 # does not support +ppu
 #
-    CORE_SUBDIRS_EXTRA = blas lapack
     MAKEFLAGS = -j 1 --no-print-directory
     CPP = /lib/cpp -P
     CC = cc
@@ -662,7 +652,7 @@ ifeq ($(TARGET),HPUX)
     LDOPTIONS +=  +DA2.0 +DS2.0 +O2
     LDOPTIONS +=   +O2
     LINK.f = f90   $(LDFLAGS) 
-    CORE_LIBS +=  $(BLASOPT) -lnwclapack -lnwcblas   -lm
+    CORE_LIBS +=  -lm
     FDEBUG = -g
     FOPTIONS =  +ppu -Wl,-a,archive
     COPTIONS = -Aa -D_HPUX_SOURCE +e 
@@ -685,14 +675,13 @@ ifeq ($(TARGET),HPUX64)
 #
 # HPUX 11.0
 #
-    CORE_SUBDIRS_EXTRA = blas lapack
     _CPU = $(shell uname -m  )
     MAKEFLAGS = -j 1 --no-print-directory
     CPP = /lib/cpp -P
     CC = cc
     FC = f90
     LDOPTIONS = -Wl,+vallcompatwarnings  +U77   
-    CORE_LIBS +=  -lnwclapack $(BLASOPT) -lnwcblas  -lm
+    CORE_LIBS += -lm
     CDEBUG =
     FDEBUG = -g
     FOPTIONS =  +ppu  #+U77  
@@ -728,7 +717,6 @@ ifeq ($(TARGET),IBM)
 # IBM AIX
 #
 
-    CORE_SUBDIRS_EXTRA = lapack blas
     FC = xlf
     ifeq ($(FC),xlf)
         _FC=xlf
@@ -776,7 +764,7 @@ ifeq ($(TARGET),IBM)
     LIBPATH += -L/usr/lib 
 
     LDOPTIONS += -bmaxstack:0x60000000 -bmaxdata:0x60000000 -bloadmap:nwchem.lapi_map
-    CORE_LIBS +=  -lnwclapack $(BLASOPT) -lnwcblas \
+    CORE_LIBS +=   \
               -brename:.daxpy_,.daxpy \
               -brename:.dcopy_,.dcopy \
               -brename:.ddot_,.ddot \
@@ -845,13 +833,6 @@ ifeq ($(TARGET),IBM64)
 # tested on ecs1 May 10 2000 AIX 4.3.3.10
 # does not run on AIX  4.3.2.1 (skunkworks)
 #
-    ifeq ($(LAPACK_LIB),)
-        CORE_SUBDIRS_EXTRA += lapack
-    endif
-
-    ifeq ($(BLASOPT),)
-        CORE_SUBDIRS_EXTRA += blas
-    endif
 
     FC = xlf
     ifeq ($(FC),xlf)
@@ -914,13 +895,6 @@ ifeq ($(TARGET),IBM64)
 
     LDOPTIONS += -bloadmap:nwchem.ibm64map -bbigtoc # bigtoc requires bmaxdata
     LDOPTIONS += -bmaxstack:0x80000000 -bmaxdata:0x200000000 # this limits MA to 8GB
-    ifeq ($(LAPACK_LIB),)
-        CORE_LIBS += -lnwclapack
-    endif
-    CORE_LIBS += $(BLASOPT)
-    ifeq ($(BLASOPT),)
-        CORE_LIBS += -lnwcblas
-    endif
     XLFBREN = y
     EXPLICITF = TRUE
 #
@@ -930,7 +904,6 @@ endif
 
 ifeq ($(TARGET),LAPI)
 #
-    CORE_SUBDIRS_EXTRA = lapack blas
     FC = mpxlf_r 
     ifdef OLDXLF
         FC += -qnohpf
@@ -983,8 +956,6 @@ ifeq ($(TARGET),LAPI)
      # Need ESSL before our own BLAS library but still need our
      # own stuff for misc. missing routines
 
-     CORE_LIBS +=  -lnwclapack -lnwcblas
-
      LDOPTIONS += -bloadmap:nwchem.lapimap -bbigtoc
      LDOPTIONS += -bmaxstack:0x60000000 -bmaxdata:0x60000000 # needed because of bigtoc
 
@@ -996,7 +967,6 @@ endif
 
 ifeq ($(TARGET),LAPI64)
 #
-    CORE_SUBDIRS_EXTRA = lapack blas
     FC = mpxlf_r 
     CC = mpcc_r
     ARFLAGS = urs
@@ -1042,7 +1012,6 @@ ifeq ($(TARGET),LAPI64)
     endif
 
     DEFINES += -DEXT_INT
-    CORE_LIBS +=  $(BLASOPT) -lnwclapack -lnwcblas
     LDOPTIONS += -bloadmap:nwchem.lapi64map -bbigtoc
     LDOPTIONS += -bmaxstack:0x80000000 -bmaxdata:0x80000000 # needed because of bigtoc
     # LDOPTIONS += -bmaxstack:0xe0000000 -bmaxdata:0xe0000000 # this for large memory
@@ -1060,11 +1029,6 @@ ifeq ($(TARGET),MACX)
     #
     # MacOSX 
     #
-    ifdef USE_VECLIB
-        CORE_SUBDIRS_EXTRA =  blas
-    else
-        CORE_SUBDIRS_EXTRA =  blas lapack
-    endif
 
     _CPU = $(shell machine  )
     FC = gfortran
@@ -1248,9 +1212,7 @@ ifeq ($(TARGET),MACX)
     endif
 
     ifdef USE_VECLIB
-        CORE_LIBS += $(BLASOPT)  -Wl,-framework -Wl,vecLib -lnwcblas
-    else
-        CORE_LIBS +=   -lnwclapack $(BLASOPT)  -lnwcblas
+        CORE_LIBS +=  -Wl,-framework -Wl,vecLib 
     endif
 
     ifeq ($(FC),xlf) 
@@ -1298,13 +1260,6 @@ ifeq ($(TARGET),MACX64)
 	        @exit 1
         endif
     else
-        ifeq ($(BLASOPT),)
-            CORE_SUBDIRS_EXTRA += blas
-        endif
-        ifeq ($(LAPACK_LIB),)
-            CORE_SUBDIRS_EXTRA += lapack
-        endif
-    endif
 
     INSTALL = @echo nwchem is built
     RANLIB = ranlib
@@ -1427,15 +1382,7 @@ ifeq ($(TARGET),MACX64)
     endif
 
     ifdef USE_VECLIB
-        CORE_LIBS += $(BLASOPT)  -Wl,-framework -Wl,vecLib -lnwcblas
-    else
-        ifeq ($(LAPACK_LIB),)
-            CORE_LIBS += -lnwclapack
-        endif
-        CORE_LIBS +=    $(BLASOPT)
-        ifeq ($(BLASOPT),)
-            CORE_LIBS += -lnwcblas
-        endif
+        CORE_LIBS +=   -Wl,-framework -Wl,vecLib
     endif
 
 
@@ -1532,13 +1479,6 @@ ifeq ($(TARGET),$(findstring $(TARGET),LINUX CYGNUS CYGWIN))
     NICE = nice -n 2
     SHELL := $(NICE) /usr/bin/env bash
 
-    ifeq ($(BLASOPT),)
-        CORE_SUBDIRS_EXTRA += blas
-    endif
-
-    ifeq ($(LAPACK_LIB),)
-        CORE_SUBDIRS_EXTRA += lapack
-    endif
 
     CC = gcc
     RANLIB = ranlib
@@ -1945,8 +1885,6 @@ ifeq ($(TARGET),$(findstring $(TARGET),LINUX CYGNUS CYGWIN))
     endif
 
 
-#   EXTRA_LIBS +=-lefence # link against Electricfence
-#   CORE_LIBS += -lnwclapack $(BLASOPT) -lnwcblas
 # end of Linux, Cygnus
 endif
 
@@ -2316,12 +2254,6 @@ ifneq ($(TARGET),LINUX)
 
         DEFINES  += -DEXT_INT
 #       MAKEFLAGS = -j 1 --no-print-directory
-        ifeq ($(BLASOPT),)
-            CORE_SUBDIRS_EXTRA += blas
-        endif
-        ifeq ($(LAPACK_LIB),)
-            CORE_SUBDIRS_EXTRA += lapack
-        endif
         RANLIB = echo
         DEFINES   +=   -DLINUX -DLINUX64
 
@@ -2402,7 +2334,6 @@ ifneq ($(TARGET),LINUX)
                 COPTIONS += -fPIC
             endif
 
-#           CORE_LIBS +=  $(BLASOPT) -lnwclapack -lnwcblas
         endif # end of ia64 bit
 
 
@@ -2705,7 +2636,6 @@ ifneq ($(TARGET),LINUX)
                 endif
             endif
 
-#           CORE_LIBS +=  $(BLASOPT) -lnwclapack -lnwcblas
             ifdef  USE_GPROF
                 ifeq ($(NWCHEM_TARGET),CATAMOUNT)
                     FOPTIONS   += -Mprof=func#,lines
@@ -3073,12 +3003,6 @@ ifneq ($(TARGET),LINUX)
                 endif
             endif
 
-            ifdef USE_ESSL
-                CORE_SUBDIRS_EXTRA = lapack
-                CORE_LIBS +=  -lnwclapack
-            endif
-#           CORE_LIBS +=  $(BLASOPT) -lnwclapack -lnwcblas
-#           EXTRA_LIBS +=  -dynamic-linker /lib64/ld64.so.1 -melf64ppc -lxlf90_r -lxlopt -lxlomp_ser -lxl -lxlfmath -ldl -lm -lc -lgcc -lm
         endif # end of ppc64 arch
 
 	ifeq ($(_CC),pgcc)
@@ -3167,7 +3091,6 @@ endif
 
 ifeq ($(TARGET),$(findstring $(TARGET),BGL BGP BGQ))
 #
-    CORE_SUBDIRS_EXTRA = lapack blas
     ARFLAGS = urs
     INSTALL = @echo $@ is built
     CPP=/usr/bin/cpp  -P -C -traditional
@@ -3241,7 +3164,6 @@ ifeq ($(TARGET),$(findstring $(TARGET),BGL BGP BGQ))
             endif
 
             # linking ESSL is painful with gfortran
-            CORE_LIBS +=  -lnwclapack $(BLASOPT) -lnwcblas
 
             # Here is an example for ALCF:
             # IBMCMP_ROOT=${IBM_MAIN_DIR}
@@ -3296,7 +3218,6 @@ ifeq ($(TARGET),$(findstring $(TARGET),BGL BGP BGQ))
             FOPTIMIZE += -qreport -qsource -qlistopt -qlist # verbose compiler output
 
             # ESSL dependencies should be provided by XLF linker
-            CORE_LIBS +=  -lnwclapack $(BLASOPT) -lnwcblas
         endif
 
     endif # end BGQ
@@ -3498,15 +3419,18 @@ endif
 
 
 ifeq ($(LAPACK_LIB),)
-    CORE_LIBS +=  -lnwclapack 
+    lapackliberr:
+        @echo makefile error for lapack definition
+        @exit 1
 else
     CORE_LIBS += $(LAPACK_LIB)
 endif
 
 
 ifeq ($(BLASOPT),)
-    CORE_LIBS +=  -lnwcblas 
-else
+    blasliberr:
+        @echo makefile error for blas definition
+        @exit 1
     CORE_LIBS += $(BLASOPT)
 endif
 

From f7f03dc9a337fc9eec98afdde0c88f9b7d726bdd Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 8 Nov 2023 22:36:26 -0800
Subject: [PATCH 137/407] introduced OPENBLAS_USES_OPENMP variable to handle
 OpenBLAS threaded with OpenMP

---
 src/config/makefile.h | 9 ++++++++-
 1 file changed, 8 insertions(+), 1 deletion(-)

diff --git a/src/config/makefile.h b/src/config/makefile.h
index 8754b5ce19..04b3f6abc5 100644
--- a/src/config/makefile.h
+++ b/src/config/makefile.h
@@ -3858,7 +3858,14 @@ ifdef BUILD_OPENBLAS
     DEFINES += -DOPENBLAS
 endif
 ifeq ($(shell echo $(BLASOPT) |awk '/openblas/ {print "Y"; exit}'),Y)
-    DEFINES += -DOPENBLAS
+    ifdef OPENBLAS_USES_OPENMP
+        DEFINES += -DBLAS_OPENMP
+        ifndef USE_OPENMP
+           $(error USE_OPENMP must be set when OPENBLAS_USES_OPENMP is set)
+        endif
+    else
+        DEFINES += -DOPENBLAS
+    endif
 endif
 # NVHPC compilers are distributed wtih OpenBLAS named as libblas/liblapack
 ifeq ($(shell echo $(BLASOPT) |awk '/\/nvidia\/hpc_sdk\// {print "Y"; exit}'),Y)

From 9c0a41655f620e738556ed10eb3da2151d43b0b9 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 8 Nov 2023 22:51:32 -0800
Subject: [PATCH 138/407] fix e6b46cc6f3ef56a34a6872427cb75b7433e9ea7e

---
 src/config/makefile.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/config/makefile.h b/src/config/makefile.h
index 04b3f6abc5..920d6be4c4 100644
--- a/src/config/makefile.h
+++ b/src/config/makefile.h
@@ -1259,7 +1259,7 @@ ifeq ($(TARGET),MACX64)
 	        @echo You must also set USE_64TO32 and do a "make 64_to_32" to change the source code
 	        @exit 1
         endif
-    else
+    endif
 
     INSTALL = @echo nwchem is built
     RANLIB = ranlib

From 0dba6ed057605ed9c2a6a7f08016cfcfa92b3060 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Fri, 10 Nov 2023 23:46:52 -0800
Subject: [PATCH 139/407] add -headerpad_max_install_names option to osx linker

---
 src/config/makefile.h | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/config/makefile.h b/src/config/makefile.h
index 920d6be4c4..80d9682cf6 100644
--- a/src/config/makefile.h
+++ b/src/config/makefile.h
@@ -1267,6 +1267,7 @@ ifeq ($(TARGET),MACX64)
     DEFINES   = -DMACX
     DEFINES  += -DEXT_INT
     LINK.f    = $(FC) $(LDFLAGS) -Wl,-flat_namespace
+    LINK.f   += -Wl,-headerpad_max_install_names
     GOTCLANG= $(shell $(CC) -dM -E - </dev/null 2> /dev/null |grep __clang__|head -1|cut -c19)
     ifeq ($(GOTCLANG),1)
         COPTIONS   += -fPIC

From f136e9bff69d46b382c37151f6c2a843c98d66e1 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 14 Nov 2023 12:40:29 -0800
Subject: [PATCH 140/407] added check for OpenBLAS threaded with OpenMP

---
 src/config/makefile.h        | 19 ++++++++++++---
 src/config/oblas_ompcheck.sh | 47 ++++++++++++++++++++++++++++++++++++
 2 files changed, 63 insertions(+), 3 deletions(-)
 create mode 100755 src/config/oblas_ompcheck.sh

diff --git a/src/config/makefile.h b/src/config/makefile.h
index 80d9682cf6..61f301fe15 100644
--- a/src/config/makefile.h
+++ b/src/config/makefile.h
@@ -1363,6 +1363,9 @@ ifeq ($(TARGET),MACX64)
             FOPTIONS += -fsanitize=address -fsanitize-recover=address
             LDOPTIONS += -fsanitize=address -fsanitize-recover=address
         endif
+        ifdef OPENBLAS_USES_OPENMP
+            LDOPTIONS += -fopenmp
+        endif
 
         ifdef  USE_FPE
             FOPTIONS += -ffpe-trap=invalid,zero,overflow  -fbacktrace
@@ -2222,6 +2225,9 @@ ifneq ($(TARGET),LINUX)
 #                    DEFINES +=-DUSE_F90_ALLOCATABLE -DUSE_OMP_TEAMS_DISTRIBUTE
                 endif
             endif
+	    ifdef OPENBLAS_USES_OPENMP
+                LDOPTIONS += -fopenmp
+	    endif
         endif
 
 
@@ -2369,6 +2375,9 @@ ifneq ($(TARGET),LINUX)
                         FOPTIONS += -fopenmp-targets=spirv64
                     endif
                 endif
+                ifdef OPENBLAS_USES_OPENMP
+                     LDOPTIONS += -fopenmp
+                endif
                 ifdef IFX_DEBUG
                     # debugging remove at some point
                     FOPTIONS += -std95 -what
@@ -2905,6 +2914,9 @@ ifneq ($(TARGET),LINUX)
                   FOPTIONS  += -fopenmp
                   LDOPTIONS += -fopenmp
                 endif
+                ifdef OPENBLAS_USES_OPENMP
+                     LDOPTIONS += -fopenmp
+                endif
 
                 DEFINES   +=   -DARMFLANG
                 LINK.f = $(FC)  $(LDFLAGS) 
@@ -3859,11 +3871,12 @@ ifdef BUILD_OPENBLAS
     DEFINES += -DOPENBLAS
 endif
 ifeq ($(shell echo $(BLASOPT) |awk '/openblas/ {print "Y"; exit}'),Y)
+    ifeq ($(shell $(NWCHEM_TOP)/src/config/oblas_ompcheck.sh),1)
+        OPENBLAS_USES_OPENMP = 1
+        LDOPTIONS += -fopenmp
+    endif
     ifdef OPENBLAS_USES_OPENMP
         DEFINES += -DBLAS_OPENMP
-        ifndef USE_OPENMP
-           $(error USE_OPENMP must be set when OPENBLAS_USES_OPENMP is set)
-        endif
     else
         DEFINES += -DOPENBLAS
     endif
diff --git a/src/config/oblas_ompcheck.sh b/src/config/oblas_ompcheck.sh
new file mode 100755
index 0000000000..4b80853468
--- /dev/null
+++ b/src/config/oblas_ompcheck.sh
@@ -0,0 +1,47 @@
+#!/bin/bash
+# oblas_dir directory where libopenblas is located
+# oblas_name "openblas" suffix in lib"openblas".
+# e.g. for debian pkg libopenblas64-pthread-dev
+# oblas_dir=/usr/lib/x86_64-linux-gnu/openblas64-pthread/
+# oblas_name=openblas64
+#echo "USE_OPENMP is equal to " $USE_OPENMP
+mylog=/tmp/mylog.txt
+file_check=$NWCHEM_TOP/src/oblas_ompcheck_done.txt
+if [ -f $file_check ]; then
+    echo $file_check present >> $mylog
+    cat $file_check
+    exit 0
+fi
+#extract oblas_dir & oblas_name from BLASOPT
+# 
+oblas_dir=$(echo $BLASOPT | awk 'sub(/.*-L */,""){f=1} f{if ( sub(/ * .*/,"") ) f=0; print}')
+oblas_name=$(echo $BLASOPT | awk 'sub(/.* -l */,""){f=1} f{if ( sub(/ * .*/,"") ) f=0; print}')
+echo oblas_dir is $oblas_dir  oblas_name is $oblas_name >> $mylog
+find $oblas_dir -name "lib*openblas*.*"|| true
+if [ $(uname -s) == 'Darwin' ]; then
+    MYLDD='otool -L'
+    SOSUFFIX=dylib
+else
+    MYLDD=ldd
+    SOSUFFIX=so
+fi
+# check first against clang libomp
+gotomp=$($MYLDD $oblas_dir/lib$oblas_name.$SOSUFFIX | grep libomp | wc -l )
+# next check against gcc libgomp
+if [ $gotomp -eq 0 ]
+then
+gotomp=$($MYLDD $oblas_dir/lib$oblas_name.$SOSUFFIX | grep libgomp | wc -l )
+fi
+echo gotomp $gotomp >> $mylog
+#conda packages might use OpenMP to thread OpenBLAS
+if [ $gotomp -ne 0 ]
+then
+    echo openblas built with OpenMP >> $mylog
+    export OPENBLAS_USES_OPENMP=1
+    unset USE_OPENMP
+else
+    echo openblas built without OpenMP >> $mylog
+fi
+echo $gotomp >  $NWCHEM_TOP/src/oblas_ompcheck_done.txt
+echo $gotomp 
+exit 0

From cda3d3b2d8ae7c1e64e2d02865f5950eb69a9d8e Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 14 Nov 2023 16:47:18 -0800
Subject: [PATCH 141/407] added tests with threaded openblas

---
 .github/workflows/github_actions.yml | 27 +++++++++++++++++++++++++++
 travis/build_env.sh                  |  8 +++++++-
 travis/nwchem.bashrc                 | 11 +++++++++++
 3 files changed, 45 insertions(+), 1 deletion(-)

diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
index d7332b88c4..6587b55a86 100644
--- a/.github/workflows/github_actions.yml
+++ b/.github/workflows/github_actions.yml
@@ -371,6 +371,33 @@ jobs:
             armci_network: MPI-TS
             nwchem_modules: "tinyqmpw"
             fc: flang-new-17
+          - os: ubuntu-22.04
+            experimental: true
+            mpi_impl: openmpi
+            armci_network: MPI-TS
+            nwchem_modules: "nwdft driver solvation"
+            fc: gfortran
+            cc: gcc
+            blas: "libopenblas64-pthread-dev"
+            blas_size: 8
+          - os: ubuntu-22.04
+            experimental: true
+            mpi_impl: openmpi
+            armci_network: MPI-TS
+            nwchem_modules: "nwdft driver solvation"
+            fc: gfortran
+            cc: gcc
+            blas: "libopenblas64-openmp-dev"
+            blas_size: 8
+          - os: macos-latest
+            experimental: true
+            mpi_impl: openmpi
+            armci_network: MPI-TS
+            nwchem_modules: "nwdft driver solvation"
+            fc: gfortran
+            cc: gcc
+            blas: "brew_openblas"
+            blas_size: 4
       fail-fast: false
     env:
         MPI_IMPL: ${{ matrix.mpi_impl }}
diff --git a/travis/build_env.sh b/travis/build_env.sh
index b4d7a783fa..bd51dd21e7 100755
--- a/travis/build_env.sh
+++ b/travis/build_env.sh
@@ -98,6 +98,10 @@ echo DISTR is "$DISTR"
 	 brew update || true
 	 brew unlink open-mpi && brew install mpich && brew upgrade mpich  && brew link --overwrite  mpich || true
      fi
+     if [[ "$BLAS_ENV" == "brew_openblas" ]]; then
+	 brew install openblas
+	 PKG_CONFIG_PATH=$HOMEBREW_PREFIX/opt/openblas/lib/pkgconfig pkg-config --libs openblas
+     fi
 #  if [[ "$MPI_IMPL" == "openmpi" ]]; then
 #      HOMEBREW_NO_INSTALL_CLEANUP=1 HOMEBREW_NO_AUTO_UPDATE=1 brew install scalapack
 #  fi
@@ -127,7 +131,9 @@ if [[ "$os" == "Linux" ]]; then
 	which mpif90
 	mpif90 -show
     else
-	if [[ "$MPI_IMPL" == "openmpi" ]]; then
+	if [[ "$BLAS_ENV" == "lib*openblas*" ]]; then
+	    $MYSUDO apt-get install -y $BLAS_ENV
+	fi
 	    mpi_bin="openmpi-bin" ; mpi_libdev="libopenmpi-dev" scalapack_libdev="libscalapack-openmpi-dev"
 	fi
 	if [[ "$MPI_IMPL" == "mpich" ]]; then
diff --git a/travis/nwchem.bashrc b/travis/nwchem.bashrc
index d9da64b7b0..bb5b89c174 100644
--- a/travis/nwchem.bashrc
+++ b/travis/nwchem.bashrc
@@ -132,6 +132,17 @@ elif [[ "$BLAS_ENV" == "accelerate" ]]; then
     export BLAS_LIB=${BLASOPT}
     export LAPACK_LIB=${BLASOPT}
     export BLAS_SIZE=4
+elif [[ "$BLAS_ENV" == lib*openblas* ]] || [[ "$BLAS_ENV" == "brew_openblas" ]]; then
+     if [[ "$BLAS_ENV" == "*openblas64*" ]]; then
+         myob="openblas64"
+     else
+         myob="openblas"
+     fi
+     if [[ "$BLAS_ENV" == "brew_openblas" ]]; then
+	 export PKG_CONFIG_PATH=$PKG_CONFIG_PATH:$HOMEBREW_PREFIX/opt/openblas/lib/pkgconfig
+     fi
+     export BLASOPT=$(pkg-config --libs $myob)
+     export LAPACK_LIB=$BLASOPT
 fi
 if [[ "$BLAS_SIZE" == "4" ]]; then
   export SCALAPACK_SIZE=4

From 5973ca0a28308e21cdc85fcd1bd0dbb6d1ce1bfa Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 14 Nov 2023 17:25:39 -0800
Subject: [PATCH 142/407] fix

---
 travis/build_env.sh | 1 +
 1 file changed, 1 insertion(+)

diff --git a/travis/build_env.sh b/travis/build_env.sh
index bd51dd21e7..3f8c24ea54 100755
--- a/travis/build_env.sh
+++ b/travis/build_env.sh
@@ -134,6 +134,7 @@ if [[ "$os" == "Linux" ]]; then
 	if [[ "$BLAS_ENV" == "lib*openblas*" ]]; then
 	    $MYSUDO apt-get install -y $BLAS_ENV
 	fi
+	if [[ "$MPI_IMPL" == "openmpi" ]]; then
 	    mpi_bin="openmpi-bin" ; mpi_libdev="libopenmpi-dev" scalapack_libdev="libscalapack-openmpi-dev"
 	fi
 	if [[ "$MPI_IMPL" == "mpich" ]]; then

From af17d8e045c00c73d6a9d38a20c129a9ec890032 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 14 Nov 2023 21:56:09 -0800
Subject: [PATCH 143/407] fix error exits

---
 src/config/makefile.h | 21 ++++++++++++++-------
 1 file changed, 14 insertions(+), 7 deletions(-)

diff --git a/src/config/makefile.h b/src/config/makefile.h
index 61f301fe15..13cf7f671e 100644
--- a/src/config/makefile.h
+++ b/src/config/makefile.h
@@ -3432,19 +3432,26 @@ endif
 
 
 ifeq ($(LAPACK_LIB),)
-    lapackliberr:
-        @echo makefile error for lapack definition
-        @exit 1
+       lapackliberr:
+	$(info     )
+	$(info makefile error for lapack definition)
+	$(info please set LAPACK_LIB)
+	$(info     )
+	$(error )
 else
     CORE_LIBS += $(LAPACK_LIB)
 endif
 
 
 ifeq ($(BLASOPT),)
-    blasliberr:
-        @echo makefile error for blas definition
-        @exit 1
-    CORE_LIBS += $(BLASOPT)
+       blasliberr:
+	$(info     )
+	$(info makefile error for blas definition)
+	$(info please set BLASOPT)
+	$(info     )
+	$(error )
+else
+     CORE_LIBS += $(BLASOPT)
 endif
 
 

From 271dc07a6bc6bc2d3fcdf223ea54d4b9c4cd512d Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 14 Nov 2023 22:06:36 -0800
Subject: [PATCH 144/407] fix openblas installs

---
 travis/build_env.sh  | 9 ++++++---
 travis/nwchem.bashrc | 3 +++
 2 files changed, 9 insertions(+), 3 deletions(-)

diff --git a/travis/build_env.sh b/travis/build_env.sh
index 3f8c24ea54..898f3b19d6 100755
--- a/travis/build_env.sh
+++ b/travis/build_env.sh
@@ -100,6 +100,9 @@ echo DISTR is "$DISTR"
      fi
      if [[ "$BLAS_ENV" == "brew_openblas" ]]; then
 	 brew install openblas
+	 if [ -z "$HOMEBREW_PREFIX" ] ; then
+	     HOMEBREW_PREFIX=/usr/local
+	 fi
 	 PKG_CONFIG_PATH=$HOMEBREW_PREFIX/opt/openblas/lib/pkgconfig pkg-config --libs openblas
      fi
 #  if [[ "$MPI_IMPL" == "openmpi" ]]; then
@@ -131,9 +134,6 @@ if [[ "$os" == "Linux" ]]; then
 	which mpif90
 	mpif90 -show
     else
-	if [[ "$BLAS_ENV" == "lib*openblas*" ]]; then
-	    $MYSUDO apt-get install -y $BLAS_ENV
-	fi
 	if [[ "$MPI_IMPL" == "openmpi" ]]; then
 	    mpi_bin="openmpi-bin" ; mpi_libdev="libopenmpi-dev" scalapack_libdev="libscalapack-openmpi-dev"
 	fi
@@ -169,6 +169,9 @@ if [[ "$os" == "Linux" ]]; then
 	    if [[ "$USE_LIBXC" == "-1" ]]; then
 		pkg_extra+=" libxc-dev"
 	    fi
+	    if [[ "$BLAS_ENV" == "lib*openblas*" ]]; then
+		pkg_extra+=" $BLAS_ENV"
+	    fi
 	    echo pkg to install: gfortran python3-dev  make perl  python3 rsync $mpi_libdev $mpi_bin $pkg_extra
             tries=0 ; until [ "$tries" -ge 10 ] ; do \
 			  $MYSUDO apt-get -y install gfortran python3-dev  make perl  python3 rsync $mpi_libdev $mpi_bin $pkg_extra \
diff --git a/travis/nwchem.bashrc b/travis/nwchem.bashrc
index bb5b89c174..7d910ff419 100644
--- a/travis/nwchem.bashrc
+++ b/travis/nwchem.bashrc
@@ -139,6 +139,9 @@ elif [[ "$BLAS_ENV" == lib*openblas* ]] || [[ "$BLAS_ENV" == "brew_openblas" ]];
          myob="openblas"
      fi
      if [[ "$BLAS_ENV" == "brew_openblas" ]]; then
+	 if [ -z "$HOMEBREW_PREFIX" ] ; then
+	     HOMEBREW_PREFIX=/usr/local
+	 fi
 	 export PKG_CONFIG_PATH=$PKG_CONFIG_PATH:$HOMEBREW_PREFIX/opt/openblas/lib/pkgconfig
      fi
      export BLASOPT=$(pkg-config --libs $myob)

From af6972a619730beda2fc3bc46c37c7ba764faaca Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 15 Nov 2023 08:20:51 -0800
Subject: [PATCH 145/407] convert BLAS_ENV to BLASOPT in compile_nwchem.sh

---
 travis/compile_nwchem.sh | 16 ++++++++++++++++
 1 file changed, 16 insertions(+)

diff --git a/travis/compile_nwchem.sh b/travis/compile_nwchem.sh
index caf077068a..a7f31d6281 100755
--- a/travis/compile_nwchem.sh
+++ b/travis/compile_nwchem.sh
@@ -67,6 +67,22 @@ else
 	fi
     fi
 fi
+if [[ "$BLAS_ENV" == lib*openblas* ]] || [[ "$BLAS_ENV" == "brew_openblas" ]]; then
+    if [[ "$BLAS_ENV" == "*openblas64*" ]]; then
+        myob="openblas64"
+    else
+        myob="openblas"
+    fi
+    if [[ "$BLAS_ENV" == "brew_openblas" ]]; then
+	if [ -z "$HOMEBREW_PREFIX" ] ; then
+	    HOMEBREW_PREFIX=/usr/local
+	fi
+	export PKG_CONFIG_PATH=$PKG_CONFIG_PATH:$HOMEBREW_PREFIX/opt/openblas/lib/pkgconfig
+    fi
+    export BLASOPT=$(pkg-config --libs $myob)
+    export LAPACK_LIB=$BLASOPT
+    echo "BLASOPT and LAPACK_LIB are" $BLASOPT $LAPACK_LIB
+fi
 #check linear algebra
 if [[ -z "$BLASOPT" ]] && [[ -z "$BUILD_OPENBLAS" ]] && [[ -z "$USE_INTERNALBLAS" ]] ; then
     echo " no existing BLAS settings, defaulting to BUILD_OPENBLAS=y "

From 303c4003c45cc35e8b06c796b41c4ddca4926e3b Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 15 Nov 2023 10:18:22 -0800
Subject: [PATCH 146/407] fix

---
 .github/workflows/github_actions.yml | 18 +++++++++---------
 travis/build_env.sh                  |  3 ++-
 travis/compile_nwchem.sh             |  2 +-
 travis/nwchem.bashrc                 |  2 +-
 4 files changed, 13 insertions(+), 12 deletions(-)

diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
index 6587b55a86..2a0cd6c431 100644
--- a/.github/workflows/github_actions.yml
+++ b/.github/workflows/github_actions.yml
@@ -44,6 +44,15 @@ jobs:
             mpi_impl: mpich
             nwchem_modules: "qmandpw qmd"
         include:
+          - os: ubuntu-22.04
+            experimental: true
+            mpi_impl: openmpi
+            armci_network: MPI-TS
+            nwchem_modules: "nwdft driver solvation"
+            fc: gfortran
+            cc: gcc
+            blas: "libopenblas64-openmp-dev"
+            blas_size: 8
           - os: ubuntu-20.04
             experimental: true
             mpi_impl: openmpi
@@ -380,15 +389,6 @@ jobs:
             cc: gcc
             blas: "libopenblas64-pthread-dev"
             blas_size: 8
-          - os: ubuntu-22.04
-            experimental: true
-            mpi_impl: openmpi
-            armci_network: MPI-TS
-            nwchem_modules: "nwdft driver solvation"
-            fc: gfortran
-            cc: gcc
-            blas: "libopenblas64-openmp-dev"
-            blas_size: 8
           - os: macos-latest
             experimental: true
             mpi_impl: openmpi
diff --git a/travis/build_env.sh b/travis/build_env.sh
index 898f3b19d6..21d641a37f 100755
--- a/travis/build_env.sh
+++ b/travis/build_env.sh
@@ -169,7 +169,8 @@ if [[ "$os" == "Linux" ]]; then
 	    if [[ "$USE_LIBXC" == "-1" ]]; then
 		pkg_extra+=" libxc-dev"
 	    fi
-	    if [[ "$BLAS_ENV" == "lib*openblas*" ]]; then
+	    echo "BLAS_ENV is" $BLAS_ENV
+	    if [[ "$BLAS_ENV" == lib*openblas* ]]; then
 		pkg_extra+=" $BLAS_ENV"
 	    fi
 	    echo pkg to install: gfortran python3-dev  make perl  python3 rsync $mpi_libdev $mpi_bin $pkg_extra
diff --git a/travis/compile_nwchem.sh b/travis/compile_nwchem.sh
index a7f31d6281..f527d17d5f 100755
--- a/travis/compile_nwchem.sh
+++ b/travis/compile_nwchem.sh
@@ -68,7 +68,7 @@ else
     fi
 fi
 if [[ "$BLAS_ENV" == lib*openblas* ]] || [[ "$BLAS_ENV" == "brew_openblas" ]]; then
-    if [[ "$BLAS_ENV" == "*openblas64*" ]]; then
+    if [[ "$BLAS_ENV" == *openblas64* ]]; then
         myob="openblas64"
     else
         myob="openblas"
diff --git a/travis/nwchem.bashrc b/travis/nwchem.bashrc
index 7d910ff419..4765ead905 100644
--- a/travis/nwchem.bashrc
+++ b/travis/nwchem.bashrc
@@ -133,7 +133,7 @@ elif [[ "$BLAS_ENV" == "accelerate" ]]; then
     export LAPACK_LIB=${BLASOPT}
     export BLAS_SIZE=4
 elif [[ "$BLAS_ENV" == lib*openblas* ]] || [[ "$BLAS_ENV" == "brew_openblas" ]]; then
-     if [[ "$BLAS_ENV" == "*openblas64*" ]]; then
+     if [[ "$BLAS_ENV" == *openblas64* ]]; then
          myob="openblas64"
      else
          myob="openblas"

From 3575399cf0cdb674a56078c02baffc71b942b78b Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 15 Nov 2023 18:49:00 -0800
Subject: [PATCH 147/407] pass NWCHEM_TOP to oblas_ompcheck.sh

---
 src/config/makefile.h        | 2 +-
 src/config/oblas_ompcheck.sh | 1 +
 2 files changed, 2 insertions(+), 1 deletion(-)

diff --git a/src/config/makefile.h b/src/config/makefile.h
index 13cf7f671e..da6a50855c 100644
--- a/src/config/makefile.h
+++ b/src/config/makefile.h
@@ -3878,7 +3878,7 @@ ifdef BUILD_OPENBLAS
     DEFINES += -DOPENBLAS
 endif
 ifeq ($(shell echo $(BLASOPT) |awk '/openblas/ {print "Y"; exit}'),Y)
-    ifeq ($(shell $(NWCHEM_TOP)/src/config/oblas_ompcheck.sh),1)
+    ifeq ($(shell $(NWCHEM_TOP)/src/config/oblas_ompcheck.sh $(NWCHEM_TOP)),1)
         OPENBLAS_USES_OPENMP = 1
         LDOPTIONS += -fopenmp
     endif
diff --git a/src/config/oblas_ompcheck.sh b/src/config/oblas_ompcheck.sh
index 4b80853468..299c81e0dc 100755
--- a/src/config/oblas_ompcheck.sh
+++ b/src/config/oblas_ompcheck.sh
@@ -6,6 +6,7 @@
 # oblas_name=openblas64
 #echo "USE_OPENMP is equal to " $USE_OPENMP
 mylog=/tmp/mylog.txt
+NWCHEM_TOP=$1
 file_check=$NWCHEM_TOP/src/oblas_ompcheck_done.txt
 if [ -f $file_check ]; then
     echo $file_check present >> $mylog

From dd9dc4096f05a54bfc314492f6bbe5395623c17b Mon Sep 17 00:00:00 2001
From: Daniel Mejia-Rodriguez <daniel.mejia@pnnl.gov>
Date: Tue, 21 Nov 2023 16:23:06 -0800
Subject: [PATCH 148/407] Bug fix in x2c

---
 src/nwdft/x2c/calc_x2c_1e_scalar_ga.F | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/nwdft/x2c/calc_x2c_1e_scalar_ga.F b/src/nwdft/x2c/calc_x2c_1e_scalar_ga.F
index 4d22fca181..da6b09d047 100644
--- a/src/nwdft/x2c/calc_x2c_1e_scalar_ga.F
+++ b/src/nwdft/x2c/calc_x2c_1e_scalar_ga.F
@@ -221,7 +221,7 @@ c     -----------------------------------------
 c     create S matrix GA. Do we need to use that atom-block stuff
 c     here, like they do in the SCF calling routine dft_main0d.F ???
 
-      if (.not. ga_create(MT_DBL,nu,nc,'g_s',1,1,g_s)) call
+      if (.not. ga_create(MT_DBL,nu,nu,'g_s',1,1,g_s)) call
      &  errquit(pname//': ga_create failed g_s',11,GA_ERR)
       call ga_zero(g_s)
 

From ec8575599875e705bb273772af56f64b8c3940c5 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 23 Nov 2023 00:18:15 -0800
Subject: [PATCH 149/407] updates [ci skip]

---
 .../git.nwchem/github_actions_selfhosted.txt  | 33 -------------------
 1 file changed, 33 deletions(-)

diff --git a/contrib/git.nwchem/github_actions_selfhosted.txt b/contrib/git.nwchem/github_actions_selfhosted.txt
index cd01233787..b6f6d0659f 100644
--- a/contrib/git.nwchem/github_actions_selfhosted.txt
+++ b/contrib/git.nwchem/github_actions_selfhosted.txt
@@ -55,16 +55,6 @@ jobs:
             use_libxc: 1
             use_openmp: 2
             use_tblite: 1
-          - os: [self-hosted, osx-arm64]
-            experimental: false
-            mpi_impl: build_mpich
-            armci_network: MPI-PT
-            nwchem_modules: "all python xtb"
-            fc: ifort
-            blas: "build_openblas"
-            use_libxc: 1
-            use_openmp: 2
-            use_tblite: 1
           - os: [self-hosted, ubuntu1604]
             experimental: false
             mpi_impl: intel
@@ -116,29 +106,6 @@ jobs:
         USE_OPENMP:  ${{ matrix.use_openmp }}
     continue-on-error: ${{ matrix.experimental }}
     steps:
-      - name: pkg cleanup
-        run: |
-          df -h
-          if [[ $(uname -s) == "Linux" ]]; then
-          ubuntu_ver=$(cat /etc/os-release | grep VERSION_ID |cut -d \" -f 2)
-          dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -n
-          sudo apt-get purge -y azure-cli || true
-          sudo apt-get purge -y google-cloud-cli microsoft-edge-stable dotnet-sdk-7.0 dotnet-sdk-6.0 google-chrome-stable firefox
-          sudo apt-get purge -y temurin-17-jdk temurin-11-jdk temurin-8-jdk
-          if [[ $ubuntu_ver == "20.04" ]]; then
-          sudo apt-get purge -y llvm-12-dev llvm-11-dev llvm-10-dev
-          sudo apt-get purge -y hhvm
-          sudo apt-get purge -y libgl1-mesa-dri
-          fi
-          if [[ $ubuntu_ver == "22.04" ]]; then
-          sudo apt-get purge -y llvm-13-dev llvm-14-dev llvm-15-dev
-          fi
-          sudo apt-get -y clean
-          sudo apt-get autoremove -y 
-          dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -n
-          df -h
-          fi
-        shell: bash
       - name: Checkout code
         uses: actions/checkout@v3
         with:

From 9465234c90fb08925c7bebf721a6f92e434c7215 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 23 Nov 2023 12:00:51 -0800
Subject: [PATCH 150/407] main branch [ci skip]

---
 contrib/git.nwchem/github_actions_selfhosted.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/contrib/git.nwchem/github_actions_selfhosted.txt b/contrib/git.nwchem/github_actions_selfhosted.txt
index b6f6d0659f..0f9ad25d86 100644
--- a/contrib/git.nwchem/github_actions_selfhosted.txt
+++ b/contrib/git.nwchem/github_actions_selfhosted.txt
@@ -43,7 +43,7 @@ jobs:
         build_plumed:
           - 1
         branch:
-          - master
+          - main
         include:
           - os: [self-hosted, ubuntu1804]
             experimental: false

From 8d047203d44cbe5da96fb7787cda6ee5784f7ed1 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Mon, 20 Nov 2023 17:03:36 -0800
Subject: [PATCH 151/407] check if openblas lib is present

---
 src/config/oblas_ompcheck.sh | 13 +++++++++----
 1 file changed, 9 insertions(+), 4 deletions(-)

diff --git a/src/config/oblas_ompcheck.sh b/src/config/oblas_ompcheck.sh
index 299c81e0dc..b668f743af 100755
--- a/src/config/oblas_ompcheck.sh
+++ b/src/config/oblas_ompcheck.sh
@@ -27,11 +27,16 @@ else
     SOSUFFIX=so
 fi
 # check first against clang libomp
-gotomp=$($MYLDD $oblas_dir/lib$oblas_name.$SOSUFFIX | grep libomp | wc -l )
-# next check against gcc libgomp
-if [ $gotomp -eq 0 ]
+if [ -f "$oblas_dir/lib$oblas_name.$SOSUFFIX" ]; 
 then
-gotomp=$($MYLDD $oblas_dir/lib$oblas_name.$SOSUFFIX | grep libgomp | wc -l )
+    gotomp=$($MYLDD $oblas_dir/lib$oblas_name.$SOSUFFIX | grep libomp | wc -l )
+# next check against gcc libgomp
+    if [ $gotomp -eq 0 ]
+    then
+	gotomp=$($MYLDD $oblas_dir/lib$oblas_name.$SOSUFFIX | grep libgomp | wc -l )
+    fi
+else
+    gotomp=0
 fi
 echo gotomp $gotomp >> $mylog
 #conda packages might use OpenMP to thread OpenBLAS

From 9a764685abfd775a04bb5ffc398f3776ca2a041b Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Mon, 20 Nov 2023 17:15:27 -0800
Subject: [PATCH 152/407] fix simd detection

---
 src/NWints/simint/libsimint_source/build_simint.sh | 6 ++++--
 1 file changed, 4 insertions(+), 2 deletions(-)

diff --git a/src/NWints/simint/libsimint_source/build_simint.sh b/src/NWints/simint/libsimint_source/build_simint.sh
index 5acd8ee250..3895c0bec7 100755
--- a/src/NWints/simint/libsimint_source/build_simint.sh
+++ b/src/NWints/simint/libsimint_source/build_simint.sh
@@ -32,8 +32,8 @@ else
     arch=$(uname -m)
 fi
 if [[ ${UNAME_S} == Linux ]]; then
-    CPU_FLAGS=$(cat /proc/cpuinfo | grep flags |tail -n 1)
-    CPU_FLAGS_2=$(cat /proc/cpuinfo | grep flags |tail -n 1)
+    CPU_FLAGS=$(cat /proc/cpuinfo | grep flags |grep -v vmx\ f |tail -n 1)
+    CPU_FLAGS_2=$(cat /proc/cpuinfo | grep flags | grep -v vmx\ f |tail -n 1)
 elif [[ ${UNAME_S} == Darwin ]]; then
     CPU_FLAGS=$(sysctl -n machdep.cpu.features)
     if [[ "$arch" == "x86_64" ]]; then
@@ -43,6 +43,8 @@ else
     echo Operating system not supported yet
     exit 1
 fi
+echo CPU_FLAGS $CPU_FLAGS
+echo CPU_FLAGS_2 $CPU_FLAGS_2
   GOTSSE2=$(echo ${CPU_FLAGS}   | tr  'A-Z' 'a-z'| awk ' /sse2/   {print "Y"}')
    GOTAVX=$(echo ${CPU_FLAGS}   | tr  'A-Z' 'a-z'| awk ' /avx/    {print "Y"}')
   GOTAVX2=$(echo ${CPU_FLAGS_2} | tr  'A-Z' 'a-z'| awk ' /avx2/   {print "Y"}')

From 50fd485af7755337d076ecaa54fce468428af419 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Mon, 20 Nov 2023 17:47:42 -0800
Subject: [PATCH 153/407] fix simd detection

---
 src/libext/openblas/build_openblas.sh | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/libext/openblas/build_openblas.sh b/src/libext/openblas/build_openblas.sh
index 7885395e19..3f12487bd5 100755
--- a/src/libext/openblas/build_openblas.sh
+++ b/src/libext/openblas/build_openblas.sh
@@ -33,8 +33,8 @@ if [[  -z "${FORCETARGET}" ]]; then
 FORCETARGET=" "
 UNAME_S=$(uname -s)
 if [[ ${UNAME_S} == Linux ]]; then
-    CPU_FLAGS=$(cat /proc/cpuinfo | grep flags |tail -n 1)
-    CPU_FLAGS_2=$(cat /proc/cpuinfo | grep flags |tail -n 1)
+    CPU_FLAGS=$(cat /proc/cpuinfo | grep flags | grep -v vmx\ f |tail -n 1)
+    CPU_FLAGS_2=$(cat /proc/cpuinfo | grep flags | grep -v vmx\ f |tail -n 1)
 elif [[ ${UNAME_S} == Darwin ]]; then
     CPU_FLAGS=$(/usr/sbin/sysctl -n machdep.cpu.features)
     if [[ "$arch" == "x86_64" ]]; then

From b113c2e51061174d5543975045c751a0ee8cb6c6 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Mon, 20 Nov 2023 21:20:45 -0800
Subject: [PATCH 154/407] fix simd detection

---
 travis/guess_simd.sh | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/travis/guess_simd.sh b/travis/guess_simd.sh
index 36c7686283..9c91759102 100755
--- a/travis/guess_simd.sh
+++ b/travis/guess_simd.sh
@@ -2,8 +2,8 @@
 UNAME_S=$(uname -s)
 arch=`uname -m`
 if [[ ${UNAME_S} == Linux ]]; then
-    CPU_FLAGS=$(cat /proc/cpuinfo | grep flags |tail -n 1)
-    CPU_FLAGS_2=$(cat /proc/cpuinfo | grep flags |tail -n 1)
+    CPU_FLAGS=$(cat /proc/cpuinfo | grep flags |grep -v vmx\ flags |tail -n 1)
+    CPU_FLAGS_2=$(cat /proc/cpuinfo | grep flags |grep -v vmx\ flags |tail -n 1)
 elif [[ ${UNAME_S} == Darwin ]]; then
     CPU_FLAGS=$(/usr/sbin/sysctl -n machdep.cpu.features)
     if [[ "$arch" == "x86_64" ]]; then

From 1f3dc2f08c4fc0fb72074a5739fcaa6a2fccc0d3 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Fri, 24 Nov 2023 11:55:50 -0800
Subject: [PATCH 155/407] quick exit when BLASOPT is not defined

---
 src/config/oblas_ompcheck.sh | 10 +++++++++-
 1 file changed, 9 insertions(+), 1 deletion(-)

diff --git a/src/config/oblas_ompcheck.sh b/src/config/oblas_ompcheck.sh
index b668f743af..d965c3f272 100755
--- a/src/config/oblas_ompcheck.sh
+++ b/src/config/oblas_ompcheck.sh
@@ -9,10 +9,18 @@ mylog=/tmp/mylog.txt
 NWCHEM_TOP=$1
 file_check=$NWCHEM_TOP/src/oblas_ompcheck_done.txt
 if [ -f $file_check ]; then
-    echo $file_check present >> $mylog
+#    echo $file_check present >> $mylog
     cat $file_check
     exit 0
 fi
+echo BLASOPT is $BLASOPT >> $mylog
+if [[  -z "${BLASOPT}" ]]; then
+    echo BLASOPT is empty >> $mylog
+    echo 0 >  $NWCHEM_TOP/src/oblas_ompcheck_done.txt
+    exit 0
+else
+    echo BLASOPT is not empty @$BLASOPT@ >> $mylog
+fi
 #extract oblas_dir & oblas_name from BLASOPT
 # 
 oblas_dir=$(echo $BLASOPT | awk 'sub(/.*-L */,""){f=1} f{if ( sub(/ * .*/,"") ) f=0; print}')

From 03d554f3b67517aac5024452d3ac9dc89019f2b2 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 21 Nov 2023 21:52:02 -0800
Subject: [PATCH 156/407] removed misleading ifxold & addded
 USE_IMAX_OPENMP_TRPDRV

---
 src/config/makefile.h | 29 +++--------------------------
 1 file changed, 3 insertions(+), 26 deletions(-)

diff --git a/src/config/makefile.h b/src/config/makefile.h
index da6a50855c..ee6a9e8a9b 100644
--- a/src/config/makefile.h
+++ b/src/config/makefile.h
@@ -2358,32 +2358,6 @@ ifneq ($(TARGET),LINUX)
             endif
 
             # support for Intel(R) Fortran compiler
-            ifeq ($(_FC),ifxold)
-                DEFINES += -DIFCV8 -DIFCLINUX
-                FOPTIONS += -fpp -align
-                ifneq ($(V),1)
-                    FOPTIONS += -Qoption,fpp,-w0
-		endif
-                FOPTIMIZE = -g -O3 -fimf-arch-consistency=true
-                ifdef USE_I4FLAGS
-                else
-                    FOPTIONS += -i8
-                endif
-                ifdef USE_OPENMP
-                    FOPTIONS += -fopenmp
-                    ifdef USE_OFFLOAD
-                        FOPTIONS += -fopenmp-targets=spirv64
-                    endif
-                endif
-                ifdef OPENBLAS_USES_OPENMP
-                     LDOPTIONS += -fopenmp
-                endif
-                ifdef IFX_DEBUG
-                    # debugging remove at some point
-                    FOPTIONS += -std95 -what
-                endif
-                FDEBUG = $(FOPTIMIZE)
-            endif
 
 
             # support for traditional Intel(R) Fortran compiler
@@ -2467,6 +2441,9 @@ ifneq ($(TARGET),LINUX)
                             FOPTIONS += -fiopenmp
                             ifdef USE_OFFLOAD
                                 FOPTIONS += -fopenmp-targets=spirv64
+                                ifdef USE_IMAX_OPENMP_TRPDRV
+                                    DEFINES += -DUSE_IMAX_OPENMP_TRPDRV
+                                endif
                             endif
                         else
                             FOPTIONS += -qopenmp

From 05f5cb5cfb4284955ac2f12365c4d851e714db40 Mon Sep 17 00:00:00 2001
From: Omar Khalil Ahmed <omar.ahmed@intel.com>
Date: Tue, 21 Nov 2023 22:04:12 -0800
Subject: [PATCH 157/407] Add Intel Xe GPU support through OpenMP Offload

---
 src/ccsd/GNUmakefile                     |   23 +-
 src/ccsd/aoccsd2.F                       |   44 +-
 src/ccsd/ccsd_trpdrv_omp_reduce_f.F      |  121 +++
 src/ccsd/ccsd_trpdrv_openmp_imax.F       | 1044 ++++++++++++++++++++++
 src/ccsd/module/GNUmakefile              |   32 +
 src/ccsd/module/ccsd_trpdrv_mkl_module.F |    5 +
 6 files changed, 1264 insertions(+), 5 deletions(-)
 create mode 100644 src/ccsd/ccsd_trpdrv_omp_reduce_f.F
 create mode 100644 src/ccsd/ccsd_trpdrv_openmp_imax.F
 create mode 100644 src/ccsd/module/GNUmakefile
 create mode 100644 src/ccsd/module/ccsd_trpdrv_mkl_module.F

diff --git a/src/ccsd/GNUmakefile b/src/ccsd/GNUmakefile
index 775d30eb4e..681f040e71 100644
--- a/src/ccsd/GNUmakefile
+++ b/src/ccsd/GNUmakefile
@@ -2,6 +2,10 @@
 
 include ../config/makefile.h
 
+ifdef USE_IMAX_OPENMP_TRPDRV
+SUBDIRS += module
+endif
+
  OBJ_OPTIMIZE = \
         ccden_driver.o \
         ccden_interm2.o \
@@ -90,9 +94,6 @@ endif
      aoccsd2.F \
      ccsd_fsig1.F \
      ccsd_fsig2.F \
-     ccsd_trpdrv_bgp2.F \
-     ccsd_trpdrv_offload.F \
-     ccsd_trpdrv_openacc.F \
      moints_trp.F
 
 ifeq ($(TARGET),BGP)
@@ -119,6 +120,22 @@ ifeq ($(HAVE_SET_GA_PROPERTY),Y)
       LIB_DEFINES += -DHAVE_SET_GA_PROPERTY
 endif
 
+ifdef USE_IMAX_OPENMP_TRPDRV
+
+  OBJ_OPTIMIZE += ccsd_trpdrv_openmp_imax.o
+  USES_BLAS    += ccsd_trpdrv_openmp_imax.F
+
+  OBJ_OPTIMIZE += ccsd_trpdrv_omp_reduce_f.o
+
+  FOPTIONS += -O3 -fiopenmp  -fopenmp-targets=spir64="-mllvm -vpo-paropt-opt-data-sharing-for-reduction=false -mllvm -vpo-paropt-atomic-free-reduction-par-global=false" -switch offload_modvars -mllvm -vpo-paropt-atomic-free-reduction-slm=true -qmkl -DMKL_ILP64 -I"${MKLROOT}/include" -I ${NWCHEM_TOP}/src/ccsd/module -mllvm -vpo-paropt-dispatch-codegen-version=1 -switch -use-host-usm-for-implicit-reduction-map
+
+  COPTIONS:=$(filter-out -fopenmp,$(COPTIONS))
+  COPTIONS:=$(filter-out -O1,$(COPTIONS))
+
+  COPTIONS += -O3 -fiopenmp  -fopenmp-targets=spir64="-mllvm -vpo-paropt-opt-data-sharing-for-reduction=false -mllvm -vpo-paropt-atomic-free-reduction-par-global=false" -mllvm -vpo-paropt-atomic-free-reduction-slm=true -qmkl -DMKL_ILP64 -I"${MKLROOT}/include" -mllvm -vpo-paropt-dispatch-codegen-version=1
+
+endif
+
 ifdef USE_OPENACC_TRPDRV
   OBJ_OPTIMIZE += ccsd_trpdrv_openacc.o
   USES_BLAS    += ccsd_trpdrv_openacc.F
diff --git a/src/ccsd/aoccsd2.F b/src/ccsd/aoccsd2.F
index cb2a3c48c2..ec436e385d 100644
--- a/src/ccsd/aoccsd2.F
+++ b/src/ccsd/aoccsd2.F
@@ -2,7 +2,11 @@ c#define DOGRAD
       subroutine aoccsd(basis,ncor,nocc,nvir,ndel,nact,nbf,maxit,
      &                  convi,iprt,cmo,eorb,blen,
      &                  g_ncoul, g_nexch, RefEner,
-     $   CC_Theory, rtdb, mxvec, geom, Tol2e, occd, oconverged)
+     $                  CC_Theory, rtdb, mxvec, geom, Tol2e, occd,
+     &                  oconverged)
+#if defined(USE_IMAX_OPENMP_TRPDRV)
+      use omp_lib, only: omp_interop_kind, omp_interop_none
+#endif
       implicit none
 #include "errquit.fh"
 C     $Id$
@@ -16,6 +20,7 @@ c
       logical oconverged, occd, use_trpdrv_nb
       logical use_trpdrv_omp, use_trpdrv_bgp2
       logical use_trpdrv_omp_mp
+      logical use_trpdrv_openmp_imax
       logical use_trpdrv_openacc
       logical use_trpdrv_offload
 c
@@ -31,7 +36,10 @@ c
 #include "msgids.fh"
 #include "ccsdps.fh"
 c
+#if defined(USE_IMAX_OPENMP_TRPDRV)
 c ccsd
+      integer(kind = omp_interop_kind) :: dummy_obj = omp_interop_none
+#endif
       Integer i
       logical stat
       integer nsh,maxbfsh,max2e,mem2
@@ -721,6 +729,9 @@ C
       if (.not. rtdb_get(rtdb, 'ccsd:use_trpdrv_openacc', mt_log, 1,
      1                   use_trpdrv_openacc))
      2    use_trpdrv_openacc=.false.
+      if (.not. rtdb_get(rtdb, 'ccsd:use_trpdrv_openmp_imax', mt_log,
+     1               1, use_trpdrv_openmp_imax))
+     2    use_trpdrv_openmp_imax=.false.
       if (.not. rtdb_get(rtdb, 'ccsd:use_trpdrv_offload', mt_log, 1,
      1                   use_trpdrv_offload))
      2    use_trpdrv_offload=.false.
@@ -955,6 +966,20 @@ c
      &      blen, cmo, ncor, nocc, nvir, ndel, Tol2E)
 c        print *,'call trpdrv ',nvpass
          call ga_sync()
+#if defined(USE_IMAX_OPENMP_TRPDRV)
+!     Dummy parallel construct
+      !$omp parallel num_threads(8)
+      !$omp end parallel
+
+!     Dummy target construct
+      !$omp target
+      !$omp end target
+
+!     Dummy interop object
+      !$omp interop init(prefer_type("sycl"),targetsync: dummy_obj)
+      !$omp interop destroy(dummy_obj)
+#endif
+
          tx(2)=tcgtime()
 c
          if (use_trpdrv_omp) then
@@ -992,8 +1017,23 @@ c
          call ccsd_trpdrv_openacc(dbl_mb(k_t1),eorb,
      $        g_objo,g_objv,g_coul,g_exch,ncor,nocc,nvir,iprt,
      $        empt(1),empt(2),oseg_lo,oseg_hi,kchunk)
+!!#else
+!!         call errquit('aoccsd: trpdrv_openacc disabled ',0,0)
+!!#endif
+! use_trpdrv_openmp_imax
+         else if (use_trpdrv_openmp_imax) then
+#elif defined(USE_IMAX_OPENMP_TRPDRV)
+         if (iam.eq.0.and.oprint) then
+            write(luout,1818) nvpass,util_wallsec()
+            call util_flush(luout)
+         endif
+ 1818    format(' commencing triples evaluation - OpenMP',
+     I        'MAX GPU version',i8,' at ',f20.2,' secs')
+         call ccsd_trpdrv_offload_xe(dbl_mb(k_t1),eorb,
+     $        g_objo,g_objv,g_coul,g_exch,ncor,nocc,nvir,iprt,
+     $        empt(1),empt(2),oseg_lo,oseg_hi,kchunk)
 #else
-         call errquit('aoccsd: trpdrv_openacc disabled ',0,0)
+         call errquit('aoccsd: trpdrv_openmp_gpu disabled ',0,0)
 #endif
 c
          elseif (use_trpdrv_omp_mp) then
diff --git a/src/ccsd/ccsd_trpdrv_omp_reduce_f.F b/src/ccsd/ccsd_trpdrv_omp_reduce_f.F
new file mode 100644
index 0000000000..f33d51cd77
--- /dev/null
+++ b/src/ccsd/ccsd_trpdrv_omp_reduce_f.F
@@ -0,0 +1,121 @@
+      subroutine ccsd_trpdrv_omp_fbody_reduce_new (f1n, f1t, f2n, f2t,
+     &                                  f3n, f3t, f4n, f4t,
+     &                                  eorb,
+     &                                  ncor, nocc, nvir,
+     &                                  emp4, emp5,
+     &                                  i, k,
+     &                                  eaijk,
+     &                                  dintc1, dintx1, t1v1,
+     &                                  dintc2, dintx2, t1v2)
+
+      use omp_lib
+      use iso_fortran_env
+      implicit none
+
+      double precision, intent(inout) :: emp4, emp5
+      double precision, intent(inout) :: f1n(nvir,nvir), f1t(nvir,nvir)
+      double precision, intent(inout) :: f2n(nvir,nvir), f2t(nvir,nvir)
+      double precision, intent(inout) :: f3n(nvir,nvir), f3t(nvir,nvir)
+      double precision, intent(inout) :: f4n(nvir,nvir), f4t(nvir,nvir)
+      double precision, intent(in)    :: eorb(*)
+      double precision, intent(in)    :: eaijk
+      double precision, intent(in)    :: dintc1(nvir), dintx1(nvir)
+      double precision, intent(in)    :: dintc2(nvir), dintx2(nvir)
+      double precision, intent(in)    :: t1v1(nvir), t1v2(nvir)
+      integer, intent(in) :: ncor, nocc, nvir
+      integer, intent(in) :: i, k
+
+      double precision  :: emp4i,emp5i,emp4k,emp5k, denom
+      double precision  :: f1nbc,f1tbc,f1ncb,f1tcb
+      double precision  :: f2nbc,f2tbc,f2ncb,f2tcb
+      double precision  :: f3nbc,f3tbc,f3ncb,f3tcb
+      double precision  :: f4nbc,f4tbc,f4ncb,f4tcb
+      double precision  :: t1v1b,t1v2b,dintx1c,dintx2c,dintc1c,dintc2c
+      integer :: b,c
+
+      emp4i = 0.0
+      emp5i = 0.0
+      emp4k = 0.0
+      emp5k = 0.0
+
+      !$omp target teams distribute parallel do collapse(2)
+     &      reduction(+:emp5i,emp4i,emp5k,emp4k)
+     &      private(f1nbc,f1tbc,f1ncb,f1tcb,f2nbc,f2tbc,f2ncb,f2tcb)
+     &      private(f3nbc,f3tbc,f3ncb,f3tcb,f4nbc,f4tbc,f4ncb,f4tcb)
+     &      private(t1v1b,t1v2b,dintx1c,dintx2c,dintc1c,dintc2c)
+     &      private(denom) firstprivate(eaijk,nvir,ncor,nocc)
+      do b=1,nvir
+         do c=1,nvir
+            denom=-1.0/( eorb(ncor+nocc+b)+eorb(ncor+nocc+c)+eaijk )
+
+            f1nbc = f1n(b,c);
+            f1tbc = f1t(b,c);
+            f1ncb = f1n(c,b);
+            f1tcb = f1t(c,b);
+
+            f2nbc = f2n(b,c);
+            f2tbc = f2t(b,c);
+            f2ncb = f2n(c,b);
+            f2tcb = f2t(c,b);
+
+            f3nbc = f3n(b,c);
+            f3tbc = f3t(b,c);
+            f3ncb = f3n(c,b);
+            f3tcb = f3t(c,b);
+
+            f4nbc = f4n(b,c);
+            f4tbc = f4t(b,c);
+            f4ncb = f4n(c,b);
+            f4tcb = f4t(c,b);
+
+            t1v1b = t1v1(b);
+            t1v2b = t1v2(b);
+
+            dintx1c = dintx1(c);
+            dintx2c = dintx2(c);
+            dintc1c = dintc1(c);
+            dintc2c = dintc2(c);
+
+            emp4i = emp4i
+     &             + (denom * (f1tbc+f1ncb+f2tcb+f3nbc+f4ncb)
+     &             * (f1tbc-f2tbc*2-f3tbc*2+f4tbc)
+     &             - denom * (f1nbc+f1tcb+f2ncb+f3ncb)
+     &             * (f1tbc*2-f2tbc-f3tbc+f4tbc*2)
+     &             + denom * 3 * (f1nbc*(f1nbc+f3ncb+f4tcb*2)
+     &             + f2nbc*f2tcb+f3nbc*f4tbc))
+
+            emp4k = emp4k
+     &             + (denom * (f1nbc+f1tcb+f2ncb+f3tbc+f4tcb)
+     &             * (f1nbc-f2nbc*2-f3nbc*2+f4nbc)
+     &             - denom * (f1tbc+f1ncb+f2tcb+f3tcb)
+     &             * (f1nbc*2-f2nbc-f3nbc+f4nbc*2)
+     &             + denom * 3 * (f1tbc*(f1tbc+f3tcb+f4ncb*2)
+     &             + f2tbc*f2ncb+f3tbc*f4nbc))
+
+            emp5i = emp5i
+     &             + (denom * t1v1b * dintx1c
+     &             * (f1tbc+f2nbc+f4ncb
+     &             - (f3tbc+f4nbc+f2ncb+f1nbc+f2tbc+f3ncb)*2
+     &             + (f3nbc+f4tbc+f1ncb)*4)
+     &             + denom * t1v1b * dintc1c
+     &             * (f1nbc+f4nbc+f1tcb -(f2nbc+f3nbc+f2tcb)*2))
+
+           emp5k = emp5k
+     &             + (denom * t1v2b * dintx2c
+     &             * (f1nbc+f2tbc+f4tcb
+     &             - (f3nbc+f4tbc+f2tcb +f1tbc+f2nbc+f3tcb)*2
+     &             + (f3tbc+f4nbc+f1tcb)*4)
+     &             + denom * t1v2b * dintc2c
+     &             * (f1tbc+f4tbc+f1ncb -(f2tbc+f3tbc+f2ncb)*2))
+         enddo
+      enddo
+      !$omp end target teams distribute parallel do
+
+      emp4 = emp4 + emp4i
+      emp5 = emp5 + emp5i
+      if (i.ne.k) then
+         emp4 = emp4 + emp4k
+         emp5 = emp5 + emp5k
+      end if ! (i.ne.k)
+
+      end
diff --git a/src/ccsd/ccsd_trpdrv_openmp_imax.F b/src/ccsd/ccsd_trpdrv_openmp_imax.F
new file mode 100644
index 0000000000..fdd34d3cd4
--- /dev/null
+++ b/src/ccsd/ccsd_trpdrv_openmp_imax.F
@@ -0,0 +1,1044 @@
+!#define USE_CPU_REDUCTION
+
+      module reduction_data
+        real(8) :: emp4i = 0.0
+        real(8) :: emp4k = 0.0
+        real(8) :: emp5i = 0.0
+        real(8) :: emp5k = 0.0
+        !$omp declare target to(emp4i,emp4k,emp5i,emp5ki)
+      end module reduction_data
+
+
+      subroutine ccsd_trpdrv_offload_xe(t1,xeorb,
+     &     g_objo,g_objv,g_coul,g_exch,
+     &     ncor,nocc,nvir,iprt,emp4,emp5,
+     &     oseg_lo,oseg_hi, kchunk)
+      use iso_fortran_env
+!      use cudafor
+!      use cublas
+      use omp_lib
+      use onemkl_blas_omp_offload_ilp64
+      use reduction_data
+      implicit none
+!
+#include "errquit.fh"
+#include "global.fh"
+#include "ccsd_len.fh"
+#include "ccsdps.fh"
+#include "util.fh"
+#include "msgids.fh"
+#include "yflop.fh"
+!
+      double precision, intent(inout) :: emp4,emp5
+      double precision, intent(in) :: t1(*)
+      double precision, intent(in) :: xeorb(*)
+      integer, intent(in) :: ncor,nocc,nvir
+      integer, intent(in) :: iprt
+      integer, intent(in) :: g_objo,g_objv,g_coul,g_exch
+      integer, intent(in) :: oseg_lo,oseg_hi, kchunk
+
+!      double precision, allocatable, device :: eorb(:)
+!      double precision, allocatable, device :: f1n(:,:)
+!      double precision, allocatable, device :: f2n(:,:)
+!      double precision, allocatable, device :: f3n(:,:)
+!      double precision, allocatable, device :: f4n(:,:)
+!      double precision, allocatable, device :: f1t(:,:)
+!      double precision, allocatable, device :: f2t(:,:)
+!      double precision, allocatable, device :: f3t(:,:)
+!      double precision, allocatable, device :: f4t(:,:)
+      double precision, allocatable :: eorb(:)
+      double precision, allocatable :: f1n(:,:)
+      double precision, allocatable :: f2n(:,:)
+      double precision, allocatable :: f3n(:,:)
+      double precision, allocatable :: f4n(:,:)
+      double precision, allocatable :: f1t(:,:)
+      double precision, allocatable :: f2t(:,:)
+      double precision, allocatable :: f3t(:,:)
+      double precision, allocatable :: f4t(:,:)
+
+!      double precision, allocatable, pinned :: Tij(:), Tkj(:)
+!      double precision, allocatable, pinned :: Tia(:), Tka(:)
+!      double precision, allocatable, pinned :: Xia(:), Xka(:)
+!      double precision, allocatable, pinned :: Jia(:), Jka(:)
+!      double precision, allocatable, pinned :: Jij(:), Jkj(:)
+!      double precision, allocatable, pinned :: Kia(:), Kka(:)
+!      double precision, allocatable, pinned :: Kij(:), Kkj(:)
+!      double precision, allocatable, pinned :: Dja(:), Djka(:), Djia(:)
+      double precision, allocatable :: Tij(:), Tkj(:)
+      double precision, allocatable :: Tia(:), Tka(:)
+      double precision, allocatable :: Xia(:), Xka(:)
+      double precision, allocatable :: Jia(:), Jka(:)
+      double precision, allocatable :: Jij(:), Jkj(:)
+      double precision, allocatable :: Kia(:), Kka(:)
+      double precision, allocatable :: Kij(:), Kkj(:)
+      double precision, allocatable :: Dja(:), Djka(:), Djia(:)
+
+!      double precision, allocatable, device :: xTij(:), xTkj(:)
+!      double precision, allocatable, device :: xTia(:), xTka(:)
+!      double precision, allocatable, device :: xXia(:), xXka(:)
+!      double precision, allocatable, device :: xJia(:), xJka(:)
+!      double precision, allocatable, device :: xJij(:), xJkj(:)
+!      double precision, allocatable, device :: xKia(:), xKka(:)
+!      double precision, allocatable, device :: xKij(:), xKkj(:)
+! used to make inline threaded tengy correct - for now
+! it is correct that dint[cx]1 are paired with t1v2 and vice versa
+! in the inlined tengy loops.  see ccsd_tengy in ccsd_trpdrv.F for
+! verification of the i-k and k-i pairing of these.
+!      double precision, allocatable, device :: dintc1(:),dintc2(:)
+!      double precision, allocatable, device :: dintx1(:),dintx2(:)
+!      double precision, allocatable, device :: t1v1(:),t1v2(:)
+      double precision, allocatable :: dintc1(:),dintc2(:)
+      double precision, allocatable :: dintx1(:),dintx2(:)
+      double precision, allocatable :: t1v1(:),t1v2(:)
+      integer :: alloc_error, err
+!
+      !double precision :: emp4i,emp5i,emp4k,emp5k
+      !double precision, device :: eaijk
+      double precision :: eaijk
+      double precision :: denom
+      integer :: inode,next,nodes,me
+      integer :: a,b,c,i,j,k,akold,av,nbf
+      integer :: klo, khi
+      integer nxtask
+      external nxtask
+      integer :: dgemm_flops, tengy_flops
+      double precision agg_flops
+!
+!  Dependencies (global array, local array, handle):
+!
+!  These are waited on first
+!
+!      g_objv, Dja,  nbh_objv1
+!      g_objv, Djka(1+(k-klo)*nvir), nbh_objv4(k)
+!      g_objv, Djia, nbh_objv5
+!
+!  These are waited on later
+!
+!      g_objv, Tka,  nbh_objv2
+!      g_objv, Xka,  nbh_objv3
+!      g_objv, Tia,  nbh_objv6
+!      g_objv, Xia,  nbh_objv7
+!      g_objo, Tkj,  nbh_objo1
+!      g_objo, Jkj,  nbh_objo2
+!      g_objo, Kkj,  nbh_objo3
+!      g_objo, Tij,  nbh_objo4
+!      g_objo, Jij,  nbh_objo5
+!      g_objo, Kij,  nbh_objo6
+!      g_exch, Kka,  nbh_exch1
+!      g_exch, Kia,  nbh_exch2
+!      g_coul, Jka,  nbh_coul1
+!      g_coul, Jia,  nbh_coul2
+!
+!  non-blocking handles
+!
+      integer nbh_objv1,nbh_objv2,nbh_objv3
+      integer nbh_objv5,nbh_objv6,nbh_objv7
+      integer nbh_objv4(nocc)
+!
+      integer nbh_objo1,nbh_objo2,nbh_objo3
+      integer nbh_objo4,nbh_objo5,nbh_objo6
+!
+      integer nbh_exch1,nbh_exch2,nbh_coul1,nbh_coul2
+      integer n_progr,pct_progr
+      parameter(n_progr=20)
+      logical i_progr(n_progr+1)
+      logical got_ak
+      integer thread_num
+
+!     OpenMP interop objects
+      integer(kind = omp_interop_kind) :: obj0 = omp_interop_none
+      integer(kind = omp_interop_kind) :: obj1 = omp_interop_none
+      integer(kind = omp_interop_kind) :: obj2 = omp_interop_none
+      integer(kind = omp_interop_kind) :: obj3 = omp_interop_none
+      integer(kind = omp_interop_kind) :: obj4 = omp_interop_none
+      integer(kind = omp_interop_kind) :: obj5 = omp_interop_none
+      integer(kind = omp_interop_kind) :: obj6 = omp_interop_none
+      integer(kind = omp_interop_kind) :: obj7 = omp_interop_none
+      integer(kind = omp_interop_kind) :: obj_lev0 = omp_interop_none
+
+!     timers
+      double precision :: tt0, tt1, tc0, tc1
+      double precision :: t_dgemm0, t_dgemm1, t_dgemm_total
+      double precision :: t_red0, t_red1, t_red_total
+
+#if 0
+      !$omp interop init(targetsync:obj0)
+      !$omp interop init(targetsync:obj1)
+      !$omp interop init(targetsync:obj2)
+      !$omp interop init(targetsync:obj3)
+      !$omp interop init(targetsync:obj4)
+      !$omp interop init(targetsync:obj5)
+      !$omp interop init(targetsync:obj6)
+      !$omp interop init(targetsync:obj7)
+#endif
+
+#if 0
+      !$omp interop init(prefer_type("level_zero"),targetsync: obj0)
+      !$omp interop init(prefer_type("level_zero"),targetsync: obj1)
+      !$omp interop init(prefer_type("level_zero"),targetsync: obj2)
+      !$omp interop init(prefer_type("level_zero"),targetsync: obj3)
+      !$omp interop init(prefer_type("level_zero"),targetsync: obj4)
+      !$omp interop init(prefer_type("level_zero"),targetsync: obj5)
+      !$omp interop init(prefer_type("level_zero"),targetsync: obj6)
+      !$omp interop init(prefer_type("level_zero"),targetsync: obj7)
+#endif       
+
+#if 1
+      !$omp interop init(prefer_type("sycl"),targetsync: obj0)
+      !$omp interop init(prefer_type("sycl"),targetsync: obj1)
+      !$omp interop init(prefer_type("sycl"),targetsync: obj2)
+      !$omp interop init(prefer_type("sycl"),targetsync: obj3)
+      !$omp interop init(prefer_type("sycl"),targetsync: obj4)
+      !$omp interop init(prefer_type("sycl"),targetsync: obj5)
+      !$omp interop init(prefer_type("sycl"),targetsync: obj6)
+      !$omp interop init(prefer_type("sycl"),targetsync: obj7)
+      
+      !$omp interop init(prefer_type("level_zero"),targetsync: obj_lev0)
+#endif
+
+      t_dgemm_total = 0.0
+      t_red_total = 0.0
+
+!
+      nodes = ga_nnodes()
+      me = ga_nodeid()
+!
+      if (me.eq.0) then
+        write(6,99)
+      endif
+!  99 format(2x,'Using Fortran OpenACC+CUBLAS in CCSD(T)')
+   99 format(2x,'Using Fortran OpenMP+MKL in CCSD(T)')
+      agg_flops = 0
+!
+      tt0 = util_wallsec()
+!      ! setup CUDA streams
+!      do shi=1,8
+!        err = cudaStreamCreate(stream(shi))
+!        if (err.ne.0) call errquit('cudaStreamCreate',err,UNKNOWN_ERR)
+!        err = cublasCreate(handle(shi))
+!        if (err.ne.0) call errquit('cublasCreate',err,UNKNOWN_ERR)
+!        err = cublasSetStream(handle(shi), stream(shi))
+!        if (err.ne.0) call errquit('cublasSetStream',err,UNKNOWN_ERR)
+!      end do
+!
+! device-only temp arrays
+! produced by DGEMM, consumed by TENGY
+!
+!      allocate( f1n(1:nvir,1:nvir), f1t(1:nvir,1:nvir),
+!     &          f2n(1:nvir,1:nvir), f2t(1:nvir,1:nvir),
+!     &          f3n(1:nvir,1:nvir), f3t(1:nvir,1:nvir),
+!     &          f4n(1:nvir,1:nvir), f4t(1:nvir,1:nvir),
+!     &          stat=alloc_error)
+!      if (alloc_error.ne.0) call errquit('f[1234][tn]',8,MA_ERR)
+
+#if 1
+      !$omp allocate allocator(omp_target_device_mem_alloc)
+      allocate( f1n(1:nvir,1:nvir) )
+      !$omp allocate allocator(omp_target_device_mem_alloc)
+      allocate( f1t(1:nvir,1:nvir) )
+      !$omp allocate allocator(omp_target_device_mem_alloc)
+      allocate( f2n(1:nvir,1:nvir) )
+      !$omp allocate allocator(omp_target_device_mem_alloc)
+      allocate( f2t(1:nvir,1:nvir) )
+      !$omp allocate allocator(omp_target_device_mem_alloc)
+      allocate( f3n(1:nvir,1:nvir) )
+      !$omp allocate allocator(omp_target_device_mem_alloc)
+      allocate( f3t(1:nvir,1:nvir) )
+      !$omp allocate allocator(omp_target_device_mem_alloc)
+      allocate( f4n(1:nvir,1:nvir) )
+      !$omp allocate allocator(omp_target_device_mem_alloc)
+      allocate( f4t(1:nvir,1:nvir) )
+#else
+      !$omp allocate allocator(omp_target_host_mem_alloc)
+      allocate( f1n(1:nvir,1:nvir) )
+      !$omp allocate allocator(omp_target_host_mem_alloc)
+      allocate( f1t(1:nvir,1:nvir) )
+      !$omp allocate allocator(omp_target_host_mem_alloc)
+      allocate( f2n(1:nvir,1:nvir) )
+      !$omp allocate allocator(omp_target_host_mem_alloc)
+      allocate( f2t(1:nvir,1:nvir) )
+      !$omp allocate allocator(omp_target_host_mem_alloc)
+      allocate( f3n(1:nvir,1:nvir) )
+      !$omp allocate allocator(omp_target_host_mem_alloc)
+      allocate( f3t(1:nvir,1:nvir) )
+      !$omp allocate allocator(omp_target_host_mem_alloc)
+      allocate( f4n(1:nvir,1:nvir) )
+      !$omp allocate allocator(omp_target_host_mem_alloc)
+      allocate( f4t(1:nvir,1:nvir) )
+#endif
+
+!
+! device-only copy of input eorb
+!
+      nbf = ncor + nocc + nvir
+      !$omp allocate allocator(omp_target_host_mem_alloc)
+      allocate( eorb(1:nbf) )
+      ! allocate( eorb(1:nbf), stat=alloc_error)
+      ! if (alloc_error.ne.0) call errquit('eorb',10,MA_ERR)
+      eorb(1:nbf) = xeorb(1:nbf)
+!
+! for TENGY
+!
+!      allocate( dintc1(1:nvir), dintc2(1:nvir),
+!     &          dintx1(1:nvir), dintx2(1:nvir),
+!     &          t1v1(1:nvir), t1v2(1:nvir), stat=alloc_error)
+!      if (alloc_error.ne.0) call errquit('CXT1 temps',6,MA_ERR)
+
+      !$omp allocate allocator(omp_target_host_mem_alloc)
+      allocate( dintc1(1:nvir) )
+      !$omp allocate allocator(omp_target_host_mem_alloc)
+      allocate( dintc2(1:nvir) )
+      !$omp allocate allocator(omp_target_host_mem_alloc)
+      allocate( dintx1(1:nvir) )
+      !$omp allocate allocator(omp_target_host_mem_alloc)
+      allocate( dintx2(1:nvir) )
+      !$omp allocate allocator(omp_target_host_mem_alloc)
+      allocate( t1v1(1:nvir) )
+      !$omp allocate allocator(omp_target_host_mem_alloc)
+      allocate( t1v2(1:nvir) )
+
+!
+! H/D arrays, produced by GA Get, consumed by DGEMM
+!
+!      allocate( Tij(1:lnvv),      Tkj(1:kchunk*lnvv),
+!     &          Tia(1:lnov*nocc), Tka(1:kchunk*lnov),
+!     &          Xia(1:lnov*nocc), Xka(1:kchunk*lnov),
+!     &          Jia(1:lnvv),      Jka(1:kchunk*lnvv),
+!     &          Kia(1:lnvv),      Kka(1:kchunk*lnvv),
+!     &          Jij(1:lnov*nocc), Jkj(1:kchunk*lnov),
+!     &          Kij(1:lnov*nocc), Kkj(1:kchunk*lnov),
+!     &          Dja(1:lnov),      Djka(1:nvir*kchunk),
+!     &          Djia(1:nvir*nocc), stat=alloc_error)
+!      if (alloc_error.ne.0) call errquit('TKJKD alloc',1,MA_ERR)
+
+      !$omp allocate allocator(omp_target_host_mem_alloc)
+      allocate( Tij(1:lnvv) )
+      !$omp allocate allocator(omp_target_host_mem_alloc)
+      allocate( Tkj(1:kchunk*lnvv) )
+      !$omp allocate allocator(omp_target_host_mem_alloc)
+      allocate( Tia(1:lnov*nocc) )
+      !$omp allocate allocator(omp_target_host_mem_alloc)
+      allocate( Tka(1:kchunk*lnov) )
+      !$omp allocate allocator(omp_target_host_mem_alloc)
+      allocate( Xia(1:lnov*nocc) )
+      !$omp allocate allocator(omp_target_host_mem_alloc)
+      allocate( Xka(1:kchunk*lnov) )
+      !$omp allocate allocator(omp_target_host_mem_alloc)
+      allocate( Jia(1:lnvv) )
+      !$omp allocate allocator(omp_target_host_mem_alloc)
+      allocate( Jka(1:kchunk*lnvv) )
+      !$omp allocate allocator(omp_target_host_mem_alloc)
+      allocate( Kia(1:lnvv) )
+      !$omp allocate allocator(omp_target_host_mem_alloc)
+      allocate( Kka(1:kchunk*lnvv) )
+      !$omp allocate allocator(omp_target_host_mem_alloc)
+      allocate( Jij(1:lnov*nocc) )
+      !$omp allocate allocator(omp_target_host_mem_alloc)
+      allocate( Jkj(1:kchunk*lnov) )
+      !$omp allocate allocator(omp_target_host_mem_alloc)
+      allocate( Kij(1:lnov*nocc) )
+      !$omp allocate allocator(omp_target_host_mem_alloc)
+      allocate( Kkj(1:kchunk*lnov) )
+      !$omp allocate allocator(omp_target_host_mem_alloc)
+      allocate( Dja(1:lnov) )
+      !$omp allocate allocator(omp_target_host_mem_alloc)
+      allocate( Djka(1:nvir*kchunk) )
+      !$omp allocate allocator(omp_target_host_mem_alloc)
+      allocate(Djia(1:nvir*nocc) )
+
+      tt1 = util_wallsec()
+      if (me.eq.0) then
+        write(6,500) tt1-tt0
+  500   format('CU+MEM init took ',e15.5,' seconds')
+      endif
+!
+!      call ga_sync() ! ga_sync called just before trpdrv in aoccsd2
+!
+      if (occsdps) then
+         call pstat_on(ps_trpdrv)
+      else
+         call qenter('trpdrv',0)
+      endif
+       do klo=1,n_progr+1
+          i_progr(klo)=.true.
+       enddo
+      inode=-1
+      next=nxtask(nodes, 1)
+
+!$omp target data
+     &  map(to:eorb)
+     &  map(to:dintc1,dintx1,t1v1,dintc2,dintx2,t1v2)
+     &  map(to:Jia,Tkj,Tia,Kkj,Kia,Tka,Kij)
+     &  map(to:Xka,Jij,Xia,Jkj,Jka,Tij,Kka)
+      
+      do klo = 1, nocc, kchunk
+         akold=0
+         khi = min(nocc, klo+kchunk-1)
+         do a=oseg_lo,oseg_hi
+            av=a-ncor-nocc
+            do j=1,nocc
+               inode=inode+1
+               if (inode.eq.next)then
+
+                  call ga_nbget(g_objv,1+(j-1)*lnov,j*lnov,av,av,Dja,
+     &                          lnov,nbh_objv1)
+                  do k = klo, khi
+                     call ga_nbget(g_objv,1+(j-1)*nvir+(k-1)*lnov,
+     &                    j*nvir+(k-1)*lnov,av,av,
+     &                    Djka(1+(k-klo)*nvir),nvir,nbh_objv4(k))
+                  enddo
+                  call ga_nbget(g_objo,(klo-1)*lnvv+1,khi*lnvv,j,j,Tkj,
+     &                          (khi-klo+1)*lnvv,nbh_objo1)
+                  call ga_nbget(g_objo,lnovv+(klo-1)*lnov+1,
+     &                          lnovv+khi*lnov,j,j,Jkj,
+     &                          (khi-klo+1)*lnov,nbh_objo2)
+                  call ga_nbget(g_objo,lnovv+lnoov+(klo-1)*lnov+1,
+     &                          lnovv+lnoov+khi*lnov,j,j,Kkj,
+     &                          (khi-klo+1)*lnov,nbh_objo3)
+                  if (akold .ne. a) then
+                     akold = a
+                     call ga_nbget(g_coul,1,lnvv,(a-oseg_lo)*nocc+klo,
+     &                    (a-oseg_lo)*nocc+khi,Jka,lnvv,nbh_coul1)
+                     call ga_nbget(g_exch,1,lnvv,(a-oseg_lo)*nocc+klo,
+     &                    (a-oseg_lo)*nocc+khi,Kka,lnvv,nbh_exch1)
+                     call ga_nbget(g_objv,1+lnoov+(klo-1)*lnov,
+     &                    lnoov+khi*lnov,av,av,Tka,(khi-klo+1)*lnov,
+     &                    nbh_objv2)
+                     call ga_nbget(g_objv,1+2*lnoov+(klo-1)*lnov,
+     &                    2*lnoov+khi*lnov,av,av,Xka,(khi-klo+1)*lnov,
+     &                    nbh_objv3)
+                     got_ak=.true.
+                  else
+                     got_ak=.false.
+                  endif
+
+                  emp4i = 0.0d0
+                  emp5i = 0.0d0
+                  emp4k = 0.0d0
+                  emp5k = 0.0d0
+
+                  do i=1,nocc
+
+                     call ga_nbget(g_objv,1+(j-1)*nvir+(i-1)*lnov,
+     &                    j*nvir+(i-1)*lnov,av,av,Djia,nvir,nbh_objv5)
+                     call ga_nbget(g_objo,(i-1)*lnvv+1,i*lnvv,j,j,Tij,
+     &                    lnvv,nbh_objo4)
+                     call ga_nbget(g_objo,lnovv+(i-1)*lnov+1,
+     &                    lnovv+i*lnov,j,j,Jij,lnov,nbh_objo5)
+                     call ga_nbget(g_objo,lnovv+lnoov+(i-1)*lnov+1,
+     &                    lnovv+lnoov+i*lnov,j,j,Kij,lnov,nbh_objo6)
+                     call ga_nbget(g_coul,1,lnvv,(a-oseg_lo)*nocc+i,
+     &                    (a-oseg_lo)*nocc+i,Jia,lnvv,nbh_coul2)
+                     call ga_nbget(g_exch,1,lnvv,(a-oseg_lo)*nocc+i,
+     &                    (a-oseg_lo)*nocc+i,Kia,lnvv,nbh_exch2)
+                     call ga_nbget(g_objv,1+lnoov+(i-1)*lnov,
+     &                    lnoov+i*lnov,av,av,Tia,lnov,nbh_objv6)
+                     call ga_nbget(g_objv,1+2*lnoov+(i-1)*lnov,
+     &                    2*lnoov+i*lnov,av,av,Xia,lnov,nbh_objv7)
+
+                     if (occsdps) then
+                        call pstat_on(ps_accwait)
+                     else
+                        call qenter('accwait',0)
+                     endif
+!$acc wait(9)
+!$acc wait(10)
+                     if (occsdps) then
+                        call pstat_off(ps_accwait)
+                     else
+                        call qexit('accwait',0)
+                     endif
+
+                     t1v2(:) = t1((i-1)*nvir+1:i*nvir)
+                     if(i.eq.1) then
+                        call ga_nbwait(nbh_objv1) ! Dja
+                     endif
+                     dintc1(:) = Dja(1+(i-1)*nvir:i*nvir)
+                     call ga_nbwait(nbh_objv5) ! Djia
+                     dintx1(:) = Djia(1:nvir)
+!$omp target update to (t1v2, dintc1, dintx1)
+
+                     do k=klo,min(khi,i)
+
+                        if (occsdps) then
+                           call pstat_on(ps_accwait)
+                        else
+                           call qenter('accwait',0)
+                        endif
+!$acc wait(9)           
+!$acc wait(10)          
+                        if (occsdps) then
+                           call pstat_off(ps_accwait)
+                        else
+                           call qexit('accwait',0)
+                        endif
+
+                        t1v1(:) = t1((k-1)*nvir+1:k*nvir)
+                        dintc2(:) = Dja(1+(k-1)*nvir:k*nvir)
+                        if(i.eq.1) then
+                           call ga_nbwait(nbh_objv4(k)) ! Djka
+                        endif
+                        dintx2(:) = Djka(1+(k-klo)*nvir:(k-klo+1)*nvir)
+!$omp target update to (t1v1, dintc2, dintx2)
+!
+!  These are the input dependencies for the DGEMM calls below.
+!  We wait on all of them here because GA is not even remotely thread-safe.
+!  All of these are independent of k, so we wait on them only
+!  at the first trip of the loop.
+!
+                        if (k.eq.klo) then
+                           if (occsdps) then
+                              call pstat_on(ps_gpumove)
+                           else
+                              call qenter('gpumove',0)
+                           endif
+                           call ga_nbwait(nbh_coul2)
+                           !!xJia  = Jia
+                           !err = cudaMemcpyAsync(xJia,Jia,size(Jia),stream(1))
+                           !if (err.ne.0) then
+                           !  call errquit('cudaMemcpyAsync',err,UNKNOWN_ERR)
+                           !endif
+!!$omp target update to (Jia)
+                           call ga_nbwait(nbh_objv6)
+                           !!xTia  = Tia
+                           !err = cudaMemcpyAsync(xTia,Tia,size(Tia),stream(1))
+                           !if (err.ne.0) then
+                           !  call errquit('cudaMemcpyAsync',err,UNKNOWN_ERR)
+                           !endif
+!!$omp target update to (Tia)
+                           call ga_nbwait(nbh_exch2)
+                           !!xKia  = Kia
+                           !err = cudaMemcpyAsync(xKia,Kia,size(Kia),stream(2))
+                           !if (err.ne.0) then
+                           !  call errquit('cudaMemcpyAsync',err,UNKNOWN_ERR)
+                           !endif
+!!$omp target update to (Kia)
+                           call ga_nbwait(nbh_objv7)
+                           !!xXia  = Xia
+                           !err = cudaMemcpyAsync(xXia,Xia,size(Xia),stream(2))
+                           !if (err.ne.0) then
+                           !  call errquit('cudaMemcpyAsync',err,UNKNOWN_ERR)
+                           !endif
+!!$omp target update to (Xia)
+!$omp target update to (Jia,Tia,Kia,Xia)
+                           if (i.eq.1) then
+                              call ga_nbwait(nbh_objo1)
+                              !!xTkj  = Tkj
+                              !err = cudaMemcpyAsync(xTkj,Tkj,size(Tkj),stream(1))
+                              !if (err.ne.0) then
+                              !  call errquit('cudaMemcpyAsync',err,UNKNOWN_ERR)
+                              !endif
+!!$omp target update to (Tkj)
+                              call ga_nbwait(nbh_objo3)
+                              !!xKkj  = Kkj
+                              !err = cudaMemcpyAsync(xKkj,Kkj,size(Kkj),stream(1))
+                              !if (err.ne.0) then
+                              !  call errquit('cudaMemcpyAsync',err,UNKNOWN_ERR)
+                              !endif
+!!$omp target update to (Kkj)
+                              call ga_nbwait(nbh_objo2)
+                              !!xJkj  = Jkj
+                              !err = cudaMemcpyAsync(xJkj,Jkj,size(Jkj),stream(3))
+                              !if (err.ne.0) then
+                              !  call errquit('cudaMemcpyAsync',err,UNKNOWN_ERR)
+                              !endif
+!!$omp target update to (Jkj)
+!$omp target update to (Tkj,Kkj,Jkj)
+
+                              if (got_ak) then
+                                 call ga_nbwait(nbh_coul1)
+                                 !!xJka  = Jka
+                                 !err = cudaMemcpyAsync(xJka,Jka,size(Jka),stream(5))
+                                 !if (err.ne.0) then
+                                 !  call errquit('cudaMemcpyAsync',err,UNKNOWN_ERR)
+                                 !endif
+!!$omp target update to (Jka)
+                                 call ga_nbwait(nbh_objv2)
+                                 !!xTka  = Tka
+                                 !err = cudaMemcpyAsync(xTka,Tka,size(Tka),stream(5))
+                                 !if (err.ne.0) then
+                                 !  call errquit('cudaMemcpyAsync',err,UNKNOWN_ERR)
+                                 !endif
+!!$omp target update to (Tka)
+                                 call ga_nbwait(nbh_exch1)
+                                 !!xKka  = Kka
+                                 !err = cudaMemcpyAsync(xKka,Kka,size(Kka),stream(6))
+                                 !if (err.ne.0) then
+                                 !  call errquit('cudaMemcpyAsync',err,UNKNOWN_ERR)
+                                 !endif
+!!$omp target update to (Kka)
+                                 call ga_nbwait(nbh_objv3)
+                                 !!xXka  = Xka
+                                 !err = cudaMemcpyAsync(xXka,Xka,size(Xka),stream(6))
+                                 !if (err.ne.0) then
+                                 !  call errquit('cudaMemcpyAsync',err,UNKNOWN_ERR)
+                                 !endif
+!!$omp target update to (Xka)
+!$omp target update to (Jka,Tka,Kka,Xka)
+                              endif ! got_ak
+                           endif ! i==1
+                           call ga_nbwait(nbh_objo4)
+                           !!xTij  = Tij
+                           !err = cudaMemcpyAsync(xTij,Tij,size(Tij),stream(5))
+                           !if (err.ne.0) then
+                           !  call errquit('cudaMemcpyAsync',err,UNKNOWN_ERR)
+                           !endif
+!!$omp target update to (Tij)
+                           call ga_nbwait(nbh_objo6)
+                           !!xKij  = Kij
+                           !err = cudaMemcpyAsync(xKij,Kij,size(Kij),stream(5)) ! and 6
+                           !if (err.ne.0) then
+                           !  call errquit('cudaMemcpyAsync',err,UNKNOWN_ERR)
+                           !endif
+!!$omp target update to (Kij)
+                           call ga_nbwait(nbh_objo5)
+                           !!xJij  = Jij
+                           !err = cudaMemcpyAsync(xJij,Jij,size(Jij),stream(7)) ! and 8
+                           !if (err.ne.0) then
+                           !  call errquit('cudaMemcpyAsync',err,UNKNOWN_ERR)
+                           !endif
+!!$omp target update to (Jij)
+!$omp target update to (Tij,Kij,Jij)
+
+                           ! arrays and thus copies contribute to more than one CUBLAS call
+                           ! but the copies on streams 1:4 and 5:8 are separable.
+                           !do shi=1,4
+                           ! err = cudaStreamSynchronize(stream(shi))
+                           ! if (err.ne.0) then
+                           !  call errquit('cudaStreamSync',err,UNKNOWN_ERR)
+                           ! endif
+                           !enddo
+                           if (occsdps) then
+                              call pstat_off(ps_gpumove)
+                           else
+                              call qexit('gpumove',0)
+                           endif
+                        endif ! k==klo
+
+                        if (occsdps) then
+                           call pstat_on(ps_doxxx)
+                        else
+                           call qenter('doxxx',0)
+                        endif
+
+                        if (occsdps) then
+                           call pstat_on(ps_accwait)
+                        else
+                           call qenter('accwait',0)
+                        endif
+!$acc wait(9)           
+!$acc wait(10)          
+                        if (occsdps) then
+                           call pstat_off(ps_accwait)
+                        else
+                           call qexit('accwait',0)
+                        endif
+
+
+              tc0 = util_wallsec()
+              t_dgemm0 = util_wallsec()
+
+              !$omp parallel sections num_threads(8)
+
+                !$omp section
+                    !$omp dispatch interop(obj0) nowait
+                        call dgemm('n','t',nvir,nvir,nvir,1.0d0,
+     1                      Jia,nvir,Tkj(1+(k-klo)*lnvv),nvir,0.0d0,
+     2                      f1n,nvir)
+                  
+                    !$omp interop use(obj0) nowait
+
+                    !$omp dispatch interop(obj0) nowait
+                        call dgemm('n','n',nvir,nvir,nocc,-1.0d0,
+     1                      Tia,nvir,Kkj(1+(k-klo)*lnov),nocc,1.0d0,
+     2                      f1n,nvir)
+
+                !$omp section
+                    !$omp dispatch interop(obj1) nowait
+                        call dgemm('n','t',nvir,nvir,nvir,1.0d0,
+     1                      Kia,nvir,Tkj(1+(k-klo)*lnvv),nvir,0.0d0,
+     2                      f2n,nvir)
+
+                    !$omp interop use(obj1) nowait
+
+                    !$omp dispatch interop(obj1) nowait
+                        call dgemm('n','n',nvir,nvir,nocc,-1.0d0,
+     1                      Xia,nvir,Kkj(1+(k-klo)*lnov),nocc,1.0d0,
+     2                      f2n,nvir)
+                
+                !$omp section
+                    !$omp dispatch interop(obj2) nowait
+                        call dgemm('n','n',nvir,nvir,nvir,1.0d0,
+     1                      Jia,nvir,Tkj(1+(k-klo)*lnvv),nvir,0.0d0,
+     2                      f3n,nvir)
+
+                    !$omp interop use(obj2) nowait
+
+                    !$omp dispatch interop(obj2) nowait
+                        call dgemm('n','n',nvir,nvir,nocc,-1.0d0,
+     1                      Tia,nvir,Jkj(1+(k-klo)*lnov),nocc,1.0d0,
+     2                      f3n,nvir)
+
+                !$omp section
+                    !$omp dispatch interop(obj3) nowait
+                        call dgemm('n','n',nvir,nvir,nvir,1.0d0,
+     1                      Kia,nvir,Tkj(1+(k-klo)*lnvv),nvir,0.0d0,
+     2                      f4n,nvir)
+
+                    !$omp interop use(obj3) nowait
+
+                    !$omp dispatch interop(obj3) nowait
+                        call dgemm('n','n',nvir,nvir,nocc,-1.0d0,
+     1                      Xia,nvir,Jkj(1+(k-klo)*lnov),nocc,1.0d0,
+     2                      f4n,nvir)
+
+                !$omp section
+                    !$omp dispatch interop(obj4) nowait
+                        call dgemm('n','t',nvir,nvir,nvir,1.0d0,
+     1                      Jka(1+(k-klo)*lnvv),nvir,Tij,nvir,0.0d0,
+     2                      f1t,nvir)
+
+                    !$omp interop use(obj4) nowait
+
+                    !$omp dispatch interop(obj4) nowait
+                        call dgemm('n','n',nvir,nvir,nocc,-1.0d0,
+     1                      Tka(1+(k-klo)*lnov),nvir,Kij,nocc,1.0d0,
+     2                      f1t,nvir)
+
+                !$omp section
+                    !$omp dispatch interop(obj5) nowait
+                        call dgemm('n','t',nvir,nvir,nvir,1.0d0,
+     1                      Kka(1+(k-klo)*lnvv),nvir,Tij,nvir,0.0d0,
+     2                      f2t,nvir)
+
+                    !$omp interop use(obj5) nowait
+
+                    !$omp dispatch interop(obj5) nowait
+                        call dgemm('n','n',nvir,nvir,nocc,-1.0d0,
+     1                      Xka(1+(k-klo)*lnov),nvir,Kij,nocc,1.0d0,
+     2                      f2t,nvir)
+
+                !$omp section
+                    !$omp dispatch interop(obj6) nowait
+                        call dgemm('n','n',nvir,nvir,nvir,1.0d0,
+     1                      Jka(1+(k-klo)*lnvv),nvir,Tij,nvir,0.0d0,
+     2                      f3t,nvir)
+
+                    !$omp interop use(obj6) nowait
+
+                    !$omp dispatch interop(obj6) nowait
+                        call dgemm('n','n',nvir,nvir,nocc,-1.0d0,
+     1                      Tka(1+(k-klo)*lnov),nvir,Jij,nocc,1.0d0,
+     2                      f3t,nvir)
+      
+                !$omp section
+                    !$omp dispatch interop(obj7) nowait
+                        call dgemm('n','n',nvir,nvir,nvir,1.0d0,
+     1                      Kka(1+(k-klo)*lnvv),nvir,Tij,nvir,0.0d0,
+     2                      f4t,nvir)
+
+                    !$omp interop use(obj7) nowait
+
+                    !$omp dispatch interop(obj7) nowait
+                        call dgemm('n','n',nvir,nvir,nocc,-1.0d0,
+     1                      Xka(1+(k-klo)*lnov),nvir,Jij,nocc,1.0d0,
+     2                      f4t,nvir)
+              !$omp end parallel sections
+
+#if 0
+              !$omp interop use(obj0)
+#endif
+
+#if 1
+              ! "omp interop use(obj_lev0)" generates a device barrier
+              ! on level0 queue. This behavior is specific to Intel and
+              ! works because of the mapping of level0 queues to
+              ! hardware
+              ! queues -- only one hardware queue is used.
+              !
+              ! For both Sycl and Level0 queues:
+              ! interop use(obj) nowait == device barrier
+              ! interop use(obj)        == device barrier + EventHostSynchronize on host
+               
+              !$omp interop use(obj_lev0) nowait
+#endif
+
+              t_dgemm1 = util_wallsec()
+              t_dgemm_total = t_dgemm_total + (t_dgemm1 - t_dgemm0)
+                        
+                        ! 8 pairs of DGEMM w/ VVV and VVO cost, 2 for FMA
+                        dgemm_flops = 8*nvir*nvir*(nocc+nvir)*2
+                        agg_flops = agg_flops + dgemm_flops
+
+                        if (occsdps) then
+                           call pstat_off(ps_doxxx)
+                           call pstat_on(ps_tengy)
+                        else
+                           call qexit('doxxx',0)
+                           call qenter('tengy',0)
+                        endif
+
+                        eaijk=eorb(a) - (  eorb(ncor+i)
+     &                                    +eorb(ncor+j)
+     &                                    +eorb(ncor+k) )
+
+#ifdef USE_YFLOP
+      flops_ycount = flops_ycount + nvir*nvir*(
+     &                       3 + 2*(
+     &                       12 +
+     &                       11 +
+     &                       11 ) +
+     &                       2*27 )
+#endif
+
+              t_red0 = util_wallsec()
+      
+#ifdef USE_CPU_REDUCTION
+
+!$omp target data map(to:f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t)
+!$omp target data map(tofrom: emp4i,emp5i) map(to: eaijk)
+!$omp target teams distribute parallel do
+               do b=1,nvir
+                 do c=1,nvir
+                   denom=-1.0d0/( eorb(ncor+nocc+b)
+     &                           +eorb(ncor+nocc+c)+eaijk )
+                   emp4i=emp4i+denom*
+     &                  (f1t(b,c)+f1n(c,b)+f2t(c,b)+f3n(b,c)+f4n(c,b))*
+     &                  (f1t(b,c)-2*f2t(b,c)-2*f3t(b,c)+f4t(b,c))
+     &                        -denom*
+     &                  (f1n(b,c)+f1t(c,b)+f2n(c,b)+f3n(c,b))*
+     &                  (2*f1t(b,c)-f2t(b,c)-f3t(b,c)+2*f4t(b,c))
+     &                        +3*denom*(
+     &                  f1n(b,c)*(f1n(b,c)+f3n(c,b)+2*f4t(c,b))+
+     &                  f2n(b,c)*f2t(c,b)+f3n(b,c)*f4t(b,c))
+                   emp5i=emp5i+denom*t1v1(b)*dintx1(c)*
+     &                 (    f1t(b,c)+f2n(b,c)+f4n(c,b)
+     &                  -2*(f3t(b,c)+f4n(b,c)+f2n(c,b)+
+     &                      f1n(b,c)+f2t(b,c)+f3n(c,b))
+     &                  +4*(f3n(b,c)+f4t(b,c)+f1n(c,b)))
+     &                        +denom*t1v1(b)*dintc1(c)*
+     &                 (     f1n(b,c)+f4n(b,c)+f1t(c,b)
+     &                   -2*(f2n(b,c)+f3n(b,c)+f2t(c,b)))
+                 end do
+               end do
+!$omp end target teams distribute parallel do
+!$omp end target data
+               
+               if (i.ne.k) then
+!$omp target data map(tofrom: emp4k,emp5k) map(to: eaijk)
+!$omp target teams distribute parallel do
+               do b=1,nvir
+                 do c=1,nvir
+                   denom=-1.0d0/( eorb(ncor+nocc+b)
+     &                           +eorb(ncor+nocc+c)+eaijk )
+                   emp4k=emp4k+denom*
+     &                  (f1n(b,c)+f1t(c,b)+f2n(c,b)+f3t(b,c)+f4t(c,b))*
+     &                  (f1n(b,c)-2*f2n(b,c)-2*f3n(b,c)+f4n(b,c))
+     &                        -denom*
+     &                  (f1t(b,c)+f1n(c,b)+f2t(c,b)+f3t(c,b))*
+     &                  (2*f1n(b,c)-f2n(b,c)-f3n(b,c)+2*f4n(b,c))
+     &                        +3*denom*(
+     &                  f1t(b,c)*(f1t(b,c)+f3t(c,b)+2*f4n(c,b))+
+     &                  f2t(b,c)*f2n(c,b)+f3t(b,c)*f4n(b,c))
+                   emp5k=emp5k+denom*t1v2(b)*dintx2(c)*
+     &                 (    f1n(b,c)+f2t(b,c)+f4t(c,b)
+     &                  -2*(f3n(b,c)+f4t(b,c)+f2t(c,b)+
+     &                      f1t(b,c)+f2n(b,c)+f3t(c,b))
+     &                  +4*(f3t(b,c)+f4n(b,c)+f1t(c,b)))
+     &                        +denom*t1v2(b)*dintc2(c)*
+     &                 (     f1t(b,c)+f4t(b,c)+f1n(c,b)
+     &                   -2*(f2t(b,c)+f3t(b,c)+f2n(c,b)))
+                 end do
+               end do
+!$omp end target teams distribute parallel do
+!$omp end target data
+               end if ! (i.ne.k)
+!$omp end target data
+
+               emp4 = emp4 + emp4i
+               emp5 = emp5 + emp5i
+               emp4 = emp4 + emp4k
+               emp5 = emp5 + emp5k
+#else
+
+#if 0
+!use two separate calls to C implementation
+!$omp target update to(emp4i,emp5i)
+           call ccsd_trpdrv_omp_reduce_01(f1n, f1t, f2n, f2t,
+     &                                 f3n, f3t, f4n, f4t,
+     &                                 eorb,
+     &                                 ncor, nocc, nvir,
+!     &                                 emp4i, emp5i,
+     &                                 eaijk,
+     &                                 dintc1, dintx1, t1v1)
+!$omp target update from(emp4i,emp5i)
+
+           if (i.ne.k) then
+!$omp target update to(emp4k,emp5k)
+           call ccsd_trpdrv_omp_reduce_02(f1n, f1t, f2n, f2t,
+     &                                 f3n, f3t, f4n, f4t,
+     &                                 eorb,
+     &                                 ncor, nocc, nvir,
+!     &                                 emp4k, emp5k, 
+     &                                 eaijk,
+     &                                 dintc2, dintx2, t1v2)
+!$omp target update from(emp4k,emp5k)
+               end if ! (i.ne.k)
+
+           emp4 = emp4 + emp4i
+           emp5 = emp5 + emp5i
+           emp4 = emp4 + emp4k
+           emp5 = emp5 + emp5k
+#endif
+           
+          call ccsd_trpdrv_omp_fbody_reduce_new (f1n, f1t, f2n, f2t,
+     &                                 f3n, f3t, f4n, f4t,
+     &                                 eorb,
+     &                                 ncor, nocc, nvir,
+     &                                 emp4, emp5,
+     &                                 i, k,
+     &                                 eaijk,
+     &                                 dintc1, dintx1, t1v1,
+     &                                 dintc2, dintx2, t1v2)
+
+#endif
+
+              t_red1 = util_wallsec()
+              t_red_total = t_red_total + (t_red1 - t_red0)
+               
+              tc1 = util_wallsec()
+
+              tengy_flops = nvir*nvir*( 3 + 2*( 12 + 11 + 11 ) + 2*27 )
+              agg_flops = agg_flops + tengy_flops
+
+                         if (occsdps) then
+                            call pstat_off(ps_tengy)
+                         else
+                            call qexit('tengy',0)
+                         endif
+
+                     end do    ! k
+                  end do       ! i
+
+                  if (occsdps) then
+                     call pstat_on(ps_accwait)
+                  else
+                     call qenter('accwait',0)
+                  endif
+!$acc wait(9)     
+!$acc wait(10)    
+                  if (occsdps) then
+                     call pstat_off(ps_accwait)
+                  else
+                     call qexit('accwait',0)
+                  endif
+
+                  if (iprt.gt.50)then
+                     write(6,1234)me,a,j,emp4,emp5
+ 1234                format(' me aijk',3i5,2e15.5)
+                  end if
+                  next=nxtask(nodes, 1)
+
+            if(me.eq.0) then
+               pct_progr=(a-(ncor+nocc)+((klo-1)/kchunk)*nvir)*n_progr/
+     &                   ((nocc/kchunk)*nvir)+1
+               if(i_progr(pct_progr)) then
+                  i_progr(pct_progr)=.false.
+
+               write(6,4321) ' ccsd(t): done ',
+     &              a-(ncor+nocc)+((klo-1)/kchunk)*nvir,
+     &              ' out of ',(nocc/kchunk)*nvir,
+     &              ' progress: ',
+     &              ((a-(ncor+nocc)+((klo-1)/kchunk)*nvir)*100)/
+     &              ((nocc/kchunk)*nvir),
+     &            '%, Gflops=',1e-9*(dgemm_flops+tengy_flops)/(tc1-tc0),
+     &                 ' at ',(util_wallsec()-tt0),' secs',
+     &            ', Time for Dgemms =', (t_dgemm1 - t_dgemm0), ' secs',
+     &            ', Time for Reduction =', (t_red1 - t_red0), ' secs'
+
+               call util_flush(6)
+ 4321          format(a,i8,a,i8,a,i3,a,1pg11.4,a,0pf10.1,a,
+     &                a, 0pf10.5, a, a, 0pf10.5, a)
+
+               endif
+            endif
+               end if
+            end do
+         end do
+      end do
+
+      print *, " "
+      print *, "- - - - - - - - - - - - - - - - - - - -  - - - - - - -"
+      write(6,4331)
+     & 'TOTAL Time for Dgemms =', t_dgemm_total, ' secs;  ',
+     & 'TOTAL Time for Reduction =', t_red_total, ' secs'
+      print *, "- - - - - - - - - - - - - - - - - -- - - - - - - - - -"
+      print *, " "
+
+      call util_flush(6)
+ 4331 format(a, 0pf10.5, a, a, 0pf10.5, a)
+               
+! end mapping of all data below
+!$omp end target data
+
+      !$omp interop destroy(obj0)
+      !$omp interop destroy(obj1)
+      !$omp interop destroy(obj2)
+      !$omp interop destroy(obj3)
+      !$omp interop destroy(obj4)
+      !$omp interop destroy(obj5)
+      !$omp interop destroy(obj6)
+      !$omp interop destroy(obj7)
+      !$omp interop destroy(obj_lev0)
+      
+      call ga_sync()
+      next=nxtask(-nodes, 1)
+      tt1=util_wallsec()
+      call ga_dgop(msg_cc_diis1,agg_flops,1, '+')
+      if(me.eq.0) then
+         write(6,4322) ' ccsd(t): 100% done, Aggregate Gflops=',
+     &        1e-9*agg_flops/(tt1-tt0),' in ',(tt1-tt0),' secs'
+ 4322    format(a,1pg11.4,a,0pf10.1,a)
+         call util_flush(6)
+      endif
+      call ga_sync()
+      if (occsdps) then
+         call pstat_off(ps_trpdrv)
+      else
+         call qexit('trpdrv',0)
+      endif
+!
+      tt0 = util_wallsec()
+      deallocate( f1n, f1t, f2n, f2t, f3n, f3t, f4n, f4t,
+     &            stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('free f[1234][tn]',8,MA_ERR)
+
+      deallocate( eorb, dintc1, dintx1, t1v1, dintc2, dintx2, t1v2,
+     &            stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('free CXT1 temps',6,MA_ERR)
+
+      deallocate( Tij, Tkj, Tia, Tka, Xia, Xka,
+     &            Jia, Jka, Kia, Kka, Jij, Jkj, Kij, Kkj,
+     &            Dja, Djka, Djia, stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('free TKJKD',1,MA_ERR)
+!      deallocate( xTij, xTkj, xTia, xTka, xXia, xXka,
+!     &            xJia, xJka, xKia, xKka, xJij, xJkj, xKij, xKkj,
+!     &            stat=alloc_error)
+!      if (alloc_error.ne.0) call errquit('free TKJKD GPU',1,MA_ERR)
+!
+! CUDA stuff
+!
+      !do shi=1,8
+      !  err = cublasDestroy(handle(shi))
+      !  if (err.ne.0) call errquit('cublasDestroy',err,UNKNOWN_ERR)
+      !  err = cudaStreamDestroy(stream(shi))
+      !  if (err.ne.0) call errquit('cudaStreamDestroy',err,UNKNOWN_ERR)
+      !end do
+!
+      tt1 = util_wallsec()
+      if (me.eq.0) then
+        write(6,501) tt1-tt0
+  501   format('CU+MEM free took ',e15.5,' seconds')
+      endif
+!
+      end
diff --git a/src/ccsd/module/GNUmakefile b/src/ccsd/module/GNUmakefile
new file mode 100644
index 0000000000..fba37698bc
--- /dev/null
+++ b/src/ccsd/module/GNUmakefile
@@ -0,0 +1,32 @@
+#     $Id$
+
+include ../../config/makefile.h
+
+ifdef USE_IMAX_OPENMP_TRPDRV
+ OBJ_OPTIMIZE = \
+
+  OBJ_OPTIMIZE  += ccsd_trpdrv_mkl_module.o
+
+
+  FOPTIONS += -fiopenmp -fopenmp-targets=spir64="-mllvm -vpo-paropt-enable-64bit-opencl-atomics=true -mllvm -vpo-paropt-opt-data-sharing-for-reduction=false" -qmkl -DMKL_ILP64 -I"${MKLROOT}/include" -fpp -fixed -free
+
+#OBJ_OPTIMIZE += ccsd_trpdrv_mkl_module.o
+#.SECONDARY: ccsd_trpdrv_mkl_module.o
+#ccsd_trpdrv_mkl_module.o: ccsd_trpdrv_mkl_module.F
+#	$(FC) $(MK_MODULE_FLAG) -c $< -o $@
+
+#-include $(ccsd_trpdrv_mkl_module_)
+#.PRECIOUS: ccsd_trpdrv_mkl_module.F
+#	$(FC) $(MK_MODULE_FLAG) -c $< -o $@
+#USES_BLAS += ccsd_trpdrv_mkl_module.F
+#ccsd_trpdrv_mkl_module.o : ccsd_trpdrv_mkl_module.F
+#	$(FC) $(MK_MODULE_FLAG) -c $< -o $@
+
+endif
+
+  LIB_DEFINES +=-DUSE_F90INTERFACE
+
+  LIBRARY = libccsd.a
+
+include ../../config/makelib.h
+
diff --git a/src/ccsd/module/ccsd_trpdrv_mkl_module.F b/src/ccsd/module/ccsd_trpdrv_mkl_module.F
new file mode 100644
index 0000000000..1771b0fee9
--- /dev/null
+++ b/src/ccsd/module/ccsd_trpdrv_mkl_module.F
@@ -0,0 +1,5 @@
+include "mkl_omp_offload.f90"
+
+      module ccsd_mklmodule
+
+      end module ccsd_mklmodule

From b7dbf4994f85941b470a92b69813dd69c6671eb6 Mon Sep 17 00:00:00 2001
From: Omar Khalil Ahmed <omar.ahmed@intel.com>
Date: Mon, 13 Nov 2023 15:42:50 -0800
Subject: [PATCH 158/407] Ensure OMP Offload output is under DEBUG ifdef

---
 src/util/util_getenv.F | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/src/util/util_getenv.F b/src/util/util_getenv.F
index 8f7820c07c..42f30818dd 100644
--- a/src/util/util_getenv.F
+++ b/src/util/util_getenv.F
@@ -111,7 +111,9 @@ c     offloading enabled.
       span = offload_span()
 #if USE_OPENMP
       ndev = omp_get_num_devices()
+#ifdef DEBUG
       write(6,*) ' omp_get_num_devices() ',ndev
+#endif
       offload_device = mod(ga_nodeid() / span, ndev)
       call omp_set_default_device(offload_device)
 #else

From 2291962e8df8517365890f2ba61981c1df964374 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 22 Nov 2023 10:00:00 -0800
Subject: [PATCH 159/407] one single definition for USES_BLAS

---
 src/ccsd/GNUmakefile | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/src/ccsd/GNUmakefile b/src/ccsd/GNUmakefile
index 681f040e71..056dc4521e 100644
--- a/src/ccsd/GNUmakefile
+++ b/src/ccsd/GNUmakefile
@@ -94,17 +94,19 @@ endif
      aoccsd2.F \
      ccsd_fsig1.F \
      ccsd_fsig2.F \
+     ccsd_trpdrv_bgp2.F \
+     ccsd_trpdrv_offload.F \
+     ccsd_trpdrv_openacc.F \
+     ccsd_trpdrv_openmp_imax.F \
      moints_trp.F
 
 ifeq ($(TARGET),BGP)
   OBJ_OPTIMIZE += ccsd_trpdrv_bgp2.o ccsd_tengy_bgp2.o ccsd_tengy_bgp.o
-  USES_BLAS += ccsd_trpdrv_bgp2.F
   LIB_DEFINES += -DBGP
 endif
 
 ifdef USE_MIC_TRPDRV
   OBJ_OPTIMIZE += ccsd_trpdrv_offload.o
-  USES_BLAS    += ccsd_trpdrv_offload.F
   LIB_DEFINES += -DUSE_MIC_TRPDRV
 endif
 ifeq ($(_FC),xlf)
@@ -123,7 +125,6 @@ endif
 ifdef USE_IMAX_OPENMP_TRPDRV
 
   OBJ_OPTIMIZE += ccsd_trpdrv_openmp_imax.o
-  USES_BLAS    += ccsd_trpdrv_openmp_imax.F
 
   OBJ_OPTIMIZE += ccsd_trpdrv_omp_reduce_f.o
 
@@ -138,7 +139,6 @@ endif
 
 ifdef USE_OPENACC_TRPDRV
   OBJ_OPTIMIZE += ccsd_trpdrv_openacc.o
-  USES_BLAS    += ccsd_trpdrv_openacc.F
   FOPTIONS += -DUSE_OPENACC_TRPDRV
   ifeq ($(_FC),pgf90)
       FOPTIONS += -Mextend -acc -cuda -cudalib=cublas

From a3fc85f7443cfae0dfe71460f33343bce48e86d4 Mon Sep 17 00:00:00 2001
From: Omar Khalil Ahmed <omar.ahmed@intel.com>
Date: Mon, 27 Nov 2023 05:43:47 -0800
Subject: [PATCH 160/407] Fixup to build for Intel Xe GPU OpenMP support

---
 src/config/makefile.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/config/makefile.h b/src/config/makefile.h
index ee6a9e8a9b..4bdd71006a 100644
--- a/src/config/makefile.h
+++ b/src/config/makefile.h
@@ -2440,7 +2440,7 @@ ifneq ($(TARGET),LINUX)
                         ifdef USE_IFX
                             FOPTIONS += -fiopenmp
                             ifdef USE_OFFLOAD
-                                FOPTIONS += -fopenmp-targets=spirv64
+                                FOPTIONS += -fopenmp-targets=spir64
                                 ifdef USE_IMAX_OPENMP_TRPDRV
                                     DEFINES += -DUSE_IMAX_OPENMP_TRPDRV
                                 endif

From 81925bad7d7c8adbead4b2fcd59ccb30fd359996 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 28 Nov 2023 13:34:03 -0800
Subject: [PATCH 161/407] avoid need of USE_MPI for make clean
 https://github.com/nwchemgit/nwchem/issues/903

---
 src/config/makefile.h | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/src/config/makefile.h b/src/config/makefile.h
index 4bdd71006a..1a5277d971 100644
--- a/src/config/makefile.h
+++ b/src/config/makefile.h
@@ -3585,8 +3585,10 @@ ifdef USE_MPI
         CORE_LIBS += $(NWLIBMPI) 
     endif
 else 
+   ifneq ($(MAKECMDGOALS),$(findstring $(MAKECMDGOALS), clean realclean distclean dependencies include_stamp deps_stamp directories $(BINDIR)/depend.x))
     errornousempi:
         $(info )
+        $(info MAKECMDGOALS $(MAKECMDGOALS))
         $(info please set the env. variable USE_MPI)
         $(info and provide a working MPI installation)
         $(info )
@@ -3596,6 +3598,7 @@ else
     else
       CORE_LIBS += 
     endif
+    endif
 endif 
 
 

From 3fc29e0cdade45798adffab1f99050278445ad31 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 28 Nov 2023 17:19:54 -0800
Subject: [PATCH 162/407] move tblite headers definition to xtb GNUmakefile

---
 src/config/makefile.h |  9 ---------
 src/xtb/GNUmakefile   | 15 +++++++++++++++
 2 files changed, 15 insertions(+), 9 deletions(-)

diff --git a/src/config/makefile.h b/src/config/makefile.h
index 1a5277d971..63401df8ae 100644
--- a/src/config/makefile.h
+++ b/src/config/makefile.h
@@ -3721,19 +3721,10 @@ ifdef USE_TBLITE
     DEFINES  += -DUSE_TBLITE
     EXTRA_LIBS += -L$(NWCHEM_TOP)/src/libext/lib
     ifdef TBLITE_MESON
-        TBLITE_MODS=$(NWCHEM_TOP)/src/libext/tblite/tblite/_build/libtblite.so.0.2.0.p
-        MCTC_MODS=$(NWCHEM_TOP)/src/libext/tblite/tblite/_build/subprojects/mctc-lib/libmctc-lib.a.p
         EXTRA_LIBS += -ltblite
     else
         EXTRA_LIBS += -ltblite -ltoml-f -ldftd4 -lmulticharge -ls-dftd3 -lmctc-lib
-        TBLITE_MODS=$(NWCHEM_TOP)/src/libext/include/tblite
-        MCTC_MODS=$(sort $(dir $(wildcard $(NWCHEM_TOP)/src/libext/include/mctc-lib/*/)))
-        MCHR_MODS=$(sort $(dir $(wildcard $(NWCHEM_TOP)/src/libext/include/multicharge/*/)))
-        TOMLF_MODS=$(sort $(dir $(wildcard $(NWCHEM_TOP)/src/libext/include/toml-f/*/)))
-        DFTD3_MODS=$(sort $(dir $(wildcard $(NWCHEM_TOP)/src/libext/include/s-dftd3/*/)))
-        DFTD4_MODS=$(sort $(dir $(wildcard $(NWCHEM_TOP)/src/libext/include/dftd4/*/)))
     endif
-    EXTRA_LIBS += $(LAPACK_LIB) $(BLASOPT)
 endif
 
 # CUDA
diff --git a/src/xtb/GNUmakefile b/src/xtb/GNUmakefile
index 4a1612350c..e54069a83e 100644
--- a/src/xtb/GNUmakefile
+++ b/src/xtb/GNUmakefile
@@ -2,6 +2,21 @@ ifndef USE_TBLITE
 $(error USE_TBLITE must be set in order to use xTB methods)
 endif
 
+ifdef USE_TBLITE
+    DEFINES  += -DUSE_TBLITE
+    ifdef TBLITE_MESON
+        TBLITE_MODS=$(NWCHEM_TOP)/src/libext/tblite/tblite/_build/libtblite.so.0.2.0.p
+        MCTC_MODS=$(NWCHEM_TOP)/src/libext/tblite/tblite/_build/subprojects/mctc-lib/libmctc-lib.a.p
+    else
+        TBLITE_MODS=$(NWCHEM_TOP)/src/libext/include/tblite
+        MCTC_MODS=$(sort $(dir $(wildcard $(NWCHEM_TOP)/src/libext/include/mctc-lib/*/)))
+        MCHR_MODS=$(sort $(dir $(wildcard $(NWCHEM_TOP)/src/libext/include/multicharge/*/)))
+        TOMLF_MODS=$(sort $(dir $(wildcard $(NWCHEM_TOP)/src/libext/include/toml-f/*/)))
+        DFTD3_MODS=$(sort $(dir $(wildcard $(NWCHEM_TOP)/src/libext/include/s-dftd3/*/)))
+        DFTD4_MODS=$(sort $(dir $(wildcard $(NWCHEM_TOP)/src/libext/include/dftd4/*/)))
+    endif
+endif
+
 OBJ = xtb_energy.o xtb_input.o xtb_energy_gradient.o \
       xtb_rdinput.o xtb_guess.o xtb_spinpol.o xtb_print_param.o \
       xtb_restart_read.o xtb_restart_write.o

From 6f007d749be2d7d8d45fb71e403cbda86b181a8f Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 28 Nov 2023 17:21:01 -0800
Subject: [PATCH 163/407] remove *amp files

---
 src/tools/GNUmakefile | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/tools/GNUmakefile b/src/tools/GNUmakefile
index e02e0ce4ec..9aef5bdc5b 100644
--- a/src/tools/GNUmakefile
+++ b/src/tools/GNUmakefile
@@ -763,7 +763,7 @@ clean:
 	@test -e $(BUILDDIR)/Makefile && { cd $(BUILDDIR) && $(MAKE) clean; } || echo "Not configured"
 
 realclean:
-	@rm -rf $(BUILDDIR) $(INSTALLDIR)
+	@rm -rf $(BUILDDIR) $(INSTALLDIR) *amp
 # remove all files that are not .o objects (eg lib*.a) from libga.a
 cleanlibga:
 	mkdir -p ob

From c51d05073eb4e7ef476b6d10ffef5a8738f1bd65 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 28 Nov 2023 17:22:20 -0800
Subject: [PATCH 164/407] added SKIP_COMPILERS env variable to skip lengthy
 compiler checks

---
 src/config/makefile.h | 125 +-----------------------------------------
 1 file changed, 3 insertions(+), 122 deletions(-)

diff --git a/src/config/makefile.h b/src/config/makefile.h
index 63401df8ae..74c9116208 100644
--- a/src/config/makefile.h
+++ b/src/config/makefile.h
@@ -463,7 +463,7 @@ ifeq ($(USE_ARUR),Y)
     ARFLAGS = rU 
 endif
 
-
+ifndef SKIP_COMPILERS
 # strip long paths when FC and/or CC are set from user
 ifneq ($(FC),f77)
     _FC = $(notdir $(FC))
@@ -3480,127 +3480,6 @@ endif
 #  All machine dependent sections should be above here, otherwise #
 #  some of the definitions below will be 'lost'                   #
 ###################################################################
-#the new GA uses ARMCI library
-ifdef OLD_GA
-    ORE_LIBS += -larmci
-else
-    ifeq ($(ARMCI_NETWORK),ARMCI)
-        ifdef EXTERNAL_ARMCI_PATH
-            CORE_LIBS += -L$(EXTERNAL_ARMCI_PATH)/lib -larmci
-        else
-            CORE_LIBS += -larmci
-        endif
-    else
-        CORE_LIBS +=
-    endif
-endif
-
-
-# MPI version requires tcgmsg-mpi library
-ifdef USE_MPI 
-    #ifeq ($(FC),$(findstring $(FC),mpifrt mpfort mpif77 mpxlf mpif90 ftn scorep-ftn))
-    ifeq ($(FC),$(findstring $(FC), ftn scorep-ftn))
-        NWLIBMPI =
-        NWMPI_INCLUDE =
-        NWMPI_LIB =
-    else ifdef BUILD_MPICH
-        NW_CORE_SUBDIRS += libext
-        PATH := $(NWCHEM_TOP)/src/libext/bin:$(PATH)
-        NWMPI_INCLUDE = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH) $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include)
-        NWMPI_LIB     = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH)  $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_lib)
-        NWLIBMPI      = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH) $(NWCHEM_TOP)/src/tools/guess-mpidefs --libmpi)
-        NWLIBMPI	+= $(shell pkg-config --libs-only-L hwloc 2> /dev/null)
-        ifeq ($(NWCHEM_TARGET),MACX64)
-           GOT_BREW = $(shell command -v brew 2> /dev/null)
-           ifdef GOT_BREW
-              NWLIBMPI	+= -L$(shell brew --prefix)/lib
-           endif
-	endif
-    else ifdef FORCE_MPI_ENV
-        ifndef MPI_INCLUDE
-            errormpi1:
-                $(info )
-                $(info FORCE_MPI_ENV set but MPI_INCLUDE not set)
-                $(info )
-                $(error )
-        else
-            NWMPI_INCLUDE = $(MPI_INCLUDE)
-        endif
-        ifndef MPI_LIB
-            errormpi2:
-                $(info )
-                $(info FORCE_MPI_ENV set but MPI_LIB not set)
-                $(info )
-                $(error )
-        else
-           NWMPI_LIB = $(MPI_LIB)
-	endif
-        ifndef LIBMPI
-            errormpi3:
-                $(info )
-                $(info FORCE_MPI_ENV set but LIBMPI not set)
-                $(info )
-                $(error )
-        else
-           NWLIBMPI = $(LIBMPI)
-	endif
-    else
-        ifeq ($(shell pwd), $(NWCHEM_TOP)/src)
-	    ifndef FORCE_MPI_ENV
-                ifdef LIBMPI
-                    $(info ***warning LIBMPI ignored since FORCE_MPI_ENV not set***)
-                endif
-                ifdef MPI_LIB
-                    $(info ***warning MPI_LIB ignored since FORCE_MPI_ENV not set***)
-                endif
-                ifdef MPI_INCLUDE
-                    $(info ***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set***)
-                endif
-	    endif
-	endif
-        # check if mpif90 is present
-        MPIF90YN = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include)
-        ifeq ($(MPIF90YN),mpif90notfound)
-            errormpif90:
-                $(info )
-                $(info mpif90 not found. Please add its location to PATH)
-                $(info e.g. export PATH=/usr/local/bin:/usr/lib64/openmpi/bin:...)
-                $(info )
-                $(error )
-        endif
-        NWMPI_INCLUDE = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include)
-        NWMPI_LIB     = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_lib)
-        NWLIBMPI      = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --libmpi)
-    endif
-
-    ifdef NWMPI_INCLUDE
-      LIB_INCLUDES += $(patsubst -I-I%,-I%,-I$(NWMPI_INCLUDE))
-    endif
-    ifdef NWMPI_LIB 
-        CORE_LIBS += $(patsubst -L-L%,-L%,-L$(NWMPI_LIB))
-    endif 
-    ifdef OLD_GA
-        CORE_LIBS += -ltcgmsg-mpi $(NWLIBMPI) 
-    else
-        CORE_LIBS += $(NWLIBMPI) 
-    endif
-else 
-   ifneq ($(MAKECMDGOALS),$(findstring $(MAKECMDGOALS), clean realclean distclean dependencies include_stamp deps_stamp directories $(BINDIR)/depend.x))
-    errornousempi:
-        $(info )
-        $(info MAKECMDGOALS $(MAKECMDGOALS))
-        $(info please set the env. variable USE_MPI)
-        $(info and provide a working MPI installation)
-        $(info )
-        $(error )
-    ifdef OLD_GA
-      CORE_LIBS += -ltcgmsg 
-    else
-      CORE_LIBS += 
-    endif
-    endif
-endif 
-
 
 # FFTW3 library inclusion
 ifdef USE_FFTW3
@@ -3698,6 +3577,8 @@ endif
         DEFINES += -DPLUMED_HASMPI
     endif
 
+#endif #SKIP_COMPILERS
+
 
 #TBLITE
 ifeq ("$(wildcard $(NWCHEM_TOP)/src/config/NWCHEM_CONFIG)","")

From 1924f7358e702b51a42b3dcb9d4281ab76bc8d15 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 28 Nov 2023 17:23:24 -0800
Subject: [PATCH 165/407] script simplified and use of SKIP_COMPILERS to
 speed-up deps_stamp

---
 travis/compile_nwchem.sh | 59 ++++------------------------------------
 1 file changed, 5 insertions(+), 54 deletions(-)

diff --git a/travis/compile_nwchem.sh b/travis/compile_nwchem.sh
index f527d17d5f..96e8d642b3 100755
--- a/travis/compile_nwchem.sh
+++ b/travis/compile_nwchem.sh
@@ -106,59 +106,14 @@ fi
 
 
 #compilation
- if [[ "$os" == "Darwin" ]]; then 
-#   if [[ "$NWCHEM_MODULES" == "tce" ]]; then
-#     FOPT="-O1 -fno-aggressive-loop-optimizations"
-#   fi
-   if [[ ! -z "$USE_SIMINT" ]] ; then 
-       SIMINT_BUILD_TYPE=Debug
-       if [[ "$arch" != "x86_64" ]]; then
-	   SIMINT_VECTOR=scalar
-       fi
-       echo SIMINT_VECTOR is $SIMINT_VECTOR
-#       export PATH="/usr/local/bin:$PATH"
-#       export LDFLAGS="-L/usr/local/opt/python@3.7/lib:$LDFLAGS"
-   fi
-   if [[ -z "$TRAVIS_HOME" ]]; then
-       env
-       mkdir -p ../bin/MACX64
-       gcc -o ../bin/MACX64/depend.x config/depend.c
-       make nwchem_config
-       cd libext   && make V=-1  && cd ..
-       cd tools    && make V=-1  && cd ..
-       make USE_INTERNALBLAS=y deps_stamp  >& deps.log
-       grep -i hess deps.log
-       echo tail deps.log '@@@'
-       tail -10  deps.log
-       echo done tail deps.log '@@@'
-       export QUICK_BUILD=1
-       if [[ -z "$FOPT" ]]; then
-	   make V=0   -j3
-       else
-	   make V=0 FOPTIMIZE="$FOPT"   -j3
-       fi
-   else
-       ../travis/sleep_loop.sh make V=1 FOPTIMIZE="$FOPT"   -j3
-   fi
-     unset QUICK_BUILD
-     cd $TRAVIS_BUILD_DIR/src/64to32blas 
-     make
-     cd $TRAVIS_BUILD_DIR/src
-     ../contrib/getmem.nwchem 1000
-     otool -L ../bin/MACX64/nwchem
-#     printenv DYLD_LIBRARY_PATH
-#     ls -lrt $DYLD_LIBRARY_PATH
-#      tail -120 make.log
- elif [[ "$os" == "Linux" ]]; then
-     export MAKEFLAGS=-j3
-     echo    "$FOPT$FDOPT"
-if [[ -z "$TRAVIS_HOME" ]]; then
-    mkdir -p ../bin/LINUX64
-    gcc -o ../bin/LINUX64/depend.x config/depend.c
+export MAKEFLAGS=-j3
+echo    "$FOPT$FDOPT"
+    mkdir -p ../bin/$NWCHEM_TARGET
+    gcc -o ../bin/$NWCHEM_TARGET/depend.x config/depend.c
     make nwchem_config
     cd libext   && make V=-1  && cd ..
     cd tools    && make V=-1  && cd ..
-    make USE_INTERNALBLAS=y deps_stamp  >& deps.log
+    make SKIP_COMPILERS=1 deps_stamp  >& deps.log
     echo tail deps.log '11@@@'
     tail -10  deps.log
     echo done tail deps.log '11@@@'
@@ -168,15 +123,11 @@ if [[ -z "$TRAVIS_HOME" ]]; then
     else
 	make V=0 FOPTIMIZE="$FOPT"   -j3
     fi
-else
-    ../travis/sleep_loop.sh make V=1 FOPTIMIZE="$FOPT"  -j3
-fi
      unset QUICK_BUILD
      cd $TRAVIS_BUILD_DIR/src/64to32blas 
      make
      cd $TRAVIS_BUILD_DIR/src
      $TRAVIS_BUILD_DIR/contrib/getmem.nwchem 1000
- fi
  #caching
  mkdir -p $TRAVIS_BUILD_DIR/.cachedir/binaries/$NWCHEM_TARGET $TRAVIS_BUILD_DIR/.cachedir/files
  cp $TRAVIS_BUILD_DIR/bin/$NWCHEM_TARGET/nwchem  $NWCHEM_EXECUTABLE

From 34515aefa94646afdc51de9121e28ced9a44bf88 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 28 Nov 2023 17:27:15 -0800
Subject: [PATCH 166/407] complete commit
 1924f7358e702b51a42b3dcb9d4281ab76bc8d15

---
 src/config/makefile.h | 134 +++++++++++++++++++++++++++++++++++++++---
 1 file changed, 127 insertions(+), 7 deletions(-)

diff --git a/src/config/makefile.h b/src/config/makefile.h
index 74c9116208..7184c16315 100644
--- a/src/config/makefile.h
+++ b/src/config/makefile.h
@@ -3712,15 +3712,9 @@ else
     CFLAGS += $(EXTRA_COPTIONS) $(EXTRA_CDEBUG)
 endif
 
-INCLUDES = -I. $(LIB_INCLUDES) -I$(INCDIR) $(INCPATH)
-CPPFLAGS = $(INCLUDES) $(DEFINES) $(LIB_DEFINES)
-LDFLAGS = $(LDOPTIONS) -L$(LIBDIR) $(LIBPATH)
-LIBS = $(NW_MODULE_LIBS) $(CORE_LIBS) 
-
 # I think this will work everywhere, but it might have to become
 # machine-dependent 
 
-MKDIR = mkdir
 #extract defines to be used with linear algebra libraries
 ifdef USE_INTERNALBLAS
     DEFINES += -DBLAS_NOTHREADS
@@ -3818,6 +3812,133 @@ ifeq ($(BLAS_SIZE),8)
     LIB_DEFINES += -DUSE_INTEGER8
 endif
 
+endif #SKIP_COMPILERS
+#the new GA uses ARMCI library
+ifdef OLD_GA
+    CORE_LIBS += -larmci
+else
+    ifeq ($(ARMCI_NETWORK),ARMCI)
+        ifdef EXTERNAL_ARMCI_PATH
+            CORE_LIBS += -L$(EXTERNAL_ARMCI_PATH)/lib -larmci
+        else
+            CORE_LIBS += -larmci
+        endif
+    else
+        CORE_LIBS +=
+    endif
+endif
+
+
+# MPI version requires tcgmsg-mpi library
+ifdef USE_MPI 
+    #ifeq ($(FC),$(findstring $(FC),mpifrt mpfort mpif77 mpxlf mpif90 ftn scorep-ftn))
+    ifeq ($(FC),$(findstring $(FC), ftn scorep-ftn))
+        NWLIBMPI =
+        NWMPI_INCLUDE =
+        NWMPI_LIB =
+    else ifdef BUILD_MPICH
+        NW_CORE_SUBDIRS += libext
+        PATH := $(NWCHEM_TOP)/src/libext/bin:$(PATH)
+        NWMPI_INCLUDE = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH) $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include)
+        NWMPI_LIB     = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH)  $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_lib)
+        NWLIBMPI      = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH) $(NWCHEM_TOP)/src/tools/guess-mpidefs --libmpi)
+        NWLIBMPI	+= $(shell pkg-config --libs-only-L hwloc 2> /dev/null)
+        ifeq ($(NWCHEM_TARGET),MACX64)
+           GOT_BREW = $(shell command -v brew 2> /dev/null)
+           ifdef GOT_BREW
+              NWLIBMPI	+= -L$(shell brew --prefix)/lib
+           endif
+	endif
+    else ifdef FORCE_MPI_ENV
+        ifndef MPI_INCLUDE
+            errormpi1:
+                $(info )
+                $(info FORCE_MPI_ENV set but MPI_INCLUDE not set)
+                $(info )
+                $(error )
+        else
+            NWMPI_INCLUDE = $(MPI_INCLUDE)
+        endif
+        ifndef MPI_LIB
+            errormpi2:
+                $(info )
+                $(info FORCE_MPI_ENV set but MPI_LIB not set)
+                $(info )
+                $(error )
+        else
+           NWMPI_LIB = $(MPI_LIB)
+	endif
+        ifndef LIBMPI
+            errormpi3:
+                $(info )
+                $(info FORCE_MPI_ENV set but LIBMPI not set)
+                $(info )
+                $(error )
+        else
+           NWLIBMPI = $(LIBMPI)
+	endif
+    else
+        ifeq ($(shell pwd), $(NWCHEM_TOP)/src)
+	    ifndef FORCE_MPI_ENV
+                ifdef LIBMPI
+                    $(info ***warning LIBMPI ignored since FORCE_MPI_ENV not set***)
+                endif
+                ifdef MPI_LIB
+                    $(info ***warning MPI_LIB ignored since FORCE_MPI_ENV not set***)
+                endif
+                ifdef MPI_INCLUDE
+                    $(info ***warning MPI_INCLUDE ignored since FORCE_MPI_ENV not set***)
+                endif
+	    endif
+	endif
+        # check if mpif90 is present
+        MPIF90YN = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include)
+        ifeq ($(MPIF90YN),mpif90notfound)
+            errormpif90:
+                $(info )
+                $(info mpif90 not found. Please add its location to PATH)
+                $(info e.g. export PATH=/usr/local/bin:/usr/lib64/openmpi/bin:...)
+                $(info )
+                $(error )
+        endif
+        NWMPI_INCLUDE = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include)
+        NWMPI_LIB     = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_lib)
+        NWLIBMPI      = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --libmpi)
+    endif
+
+    ifdef NWMPI_INCLUDE
+      LIB_INCLUDES += $(patsubst -I-I%,-I%,-I$(NWMPI_INCLUDE))
+    endif
+    ifdef NWMPI_LIB 
+        CORE_LIBS += $(patsubst -L-L%,-L%,-L$(NWMPI_LIB))
+    endif 
+    ifdef OLD_GA
+        CORE_LIBS += -ltcgmsg-mpi $(NWLIBMPI) 
+    else
+        CORE_LIBS += $(NWLIBMPI) 
+    endif
+else 
+   ifneq ($(MAKECMDGOALS),$(findstring $(MAKECMDGOALS), clean realclean distclean dependencies include_stamp deps_stamp directories $(BINDIR)/depend.x))
+    errornousempi:
+        $(info )
+        $(info MAKECMDGOALS $(MAKECMDGOALS))
+        $(info please set the env. variable USE_MPI)
+        $(info and provide a working MPI installation)
+        $(info )
+        $(error )
+    ifdef OLD_GA
+      CORE_LIBS += -ltcgmsg 
+    else
+      CORE_LIBS += 
+    endif
+    endif
+endif 
+
+INCLUDES = -I. $(LIB_INCLUDES) -I$(INCDIR) $(INCPATH)
+CPPFLAGS = $(INCLUDES) $(DEFINES) $(LIB_DEFINES)
+LDFLAGS = $(LDOPTIONS) -L$(LIBDIR) $(LIBPATH)
+LIBS = $(NW_MODULE_LIBS) $(CORE_LIBS) 
+
 #
 # Define known suffixes mostly so that .p files don\'t cause pc to be invoked
 #
@@ -3949,5 +4070,4 @@ else
 .f.o:; flint $(CPPFLAGS) -g -f -u $(SRCDIR)/nwchem.lbt $<
 
     endif
-
 endif

From 9f5b7657cbed00e134509aeda205795d1893a470 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 28 Nov 2023 18:45:54 -0800
Subject: [PATCH 167/407] fix

---
 travis/compile_nwchem.sh | 1 +
 1 file changed, 1 insertion(+)

diff --git a/travis/compile_nwchem.sh b/travis/compile_nwchem.sh
index 96e8d642b3..58a9084fc2 100755
--- a/travis/compile_nwchem.sh
+++ b/travis/compile_nwchem.sh
@@ -117,6 +117,7 @@ echo    "$FOPT$FDOPT"
     echo tail deps.log '11@@@'
     tail -10  deps.log
     echo done tail deps.log '11@@@'
+    make directories
     export QUICK_BUILD=1
     if [[ -z "$FOPT" ]]; then
 	make V=0   -j3

From c7c29af107421ef9eb9fce48ef1ae09754909385 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 28 Nov 2023 21:25:59 -0800
Subject: [PATCH 168/407] mkdir

---
 src/GNUmakefile | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/GNUmakefile b/src/GNUmakefile
index 0add3477ac..10701e7150 100644
--- a/src/GNUmakefile
+++ b/src/GNUmakefile
@@ -183,8 +183,8 @@ clear_dbl_to_sngl:
 
 directories:
 	test \! -f 64_to_32 -o \! -f 32_to_64 || rm -f 64_to_32 32_to_64
-	test -d $(LIBDIR) || $(MKDIR) -p $(LIBDIR)
-	test -d $(BINDIR) || $(MKDIR) -p $(BINDIR)
+	test -d $(LIBDIR) || mkdir -p $(LIBDIR)
+	test -d $(BINDIR) || mkdir -p $(BINDIR)
 	./util/util_nwchem_version.bash
 
 auxiliary:

From 748372848d8ffbe2f75b3898c2c89ff4d36245dc Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 28 Nov 2023 22:22:14 -0800
Subject: [PATCH 169/407] added python-dev-is-python3

---
 travis/build_env.sh | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/travis/build_env.sh b/travis/build_env.sh
index 21d641a37f..3067e94c75 100755
--- a/travis/build_env.sh
+++ b/travis/build_env.sh
@@ -175,7 +175,7 @@ if [[ "$os" == "Linux" ]]; then
 	    fi
 	    echo pkg to install: gfortran python3-dev  make perl  python3 rsync $mpi_libdev $mpi_bin $pkg_extra
             tries=0 ; until [ "$tries" -ge 10 ] ; do \
-			  $MYSUDO apt-get -y install gfortran python3-dev  make perl  python3 rsync $mpi_libdev $mpi_bin $pkg_extra \
+			  $MYSUDO apt-get -y install gfortran python3-dev python-dev-is-python3  make perl  python3 rsync $mpi_libdev $mpi_bin $pkg_extra \
 			      && break ;\
 			  tries=$((tries+1)) ; echo attempt no.  $tries    ; sleep 30 ;  done
 

From eb8075b55d5f923942209112507a8008a9eca190 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 29 Nov 2023 08:50:22 -0800
Subject: [PATCH 170/407] libtblite needs lapack/blas

---
 src/config/makefile.h | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/config/makefile.h b/src/config/makefile.h
index 7184c16315..1bd9e4e5d0 100644
--- a/src/config/makefile.h
+++ b/src/config/makefile.h
@@ -3606,6 +3606,7 @@ ifdef USE_TBLITE
     else
         EXTRA_LIBS += -ltblite -ltoml-f -ldftd4 -lmulticharge -ls-dftd3 -lmctc-lib
     endif
+    EXTRA_LIBS += $(LAPACK_LIB) $(BLASOPT)
 endif
 
 # CUDA

From 79052f23383e505cf84a8bbad3a24e78199ec143 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 29 Nov 2023 09:21:29 -0800
Subject: [PATCH 171/407] created deps_stamp in  64to32blas

---
 travis/compile_nwchem.sh | 1 +
 1 file changed, 1 insertion(+)

diff --git a/travis/compile_nwchem.sh b/travis/compile_nwchem.sh
index 58a9084fc2..6e48b8f253 100755
--- a/travis/compile_nwchem.sh
+++ b/travis/compile_nwchem.sh
@@ -117,6 +117,7 @@ echo    "$FOPT$FDOPT"
     echo tail deps.log '11@@@'
     tail -10  deps.log
     echo done tail deps.log '11@@@'
+    cd 64to32blas && make SKIP_COMPILERS=1 dependencies include_stamp && cd ..
     make directories
     export QUICK_BUILD=1
     if [[ -z "$FOPT" ]]; then

From 4d1cebf2b6ae0389b920f2d9e995e58945c07f78 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Mon, 4 Dec 2023 10:19:43 -0800
Subject: [PATCH 172/407] fix for xcode 15 linker

---
 src/config/fix_xcode15.sh | 7 +++++--
 1 file changed, 5 insertions(+), 2 deletions(-)

diff --git a/src/config/fix_xcode15.sh b/src/config/fix_xcode15.sh
index 61dda60087..ca024a6a93 100755
--- a/src/config/fix_xcode15.sh
+++ b/src/config/fix_xcode15.sh
@@ -5,8 +5,11 @@ if [[ $(uname -s) == "Darwin" ]]; then
     if [[ $( [ $xcode_v -ge 15 ] && echo 1) ]] ; then
 	echo got xcode15
 	export GOT_XCODE15=1
-	export OMPI_FCFLAGS=" -Wl,-ld_classic "
-        export OMPI_CFLAGS=" -Wl,-ld_classic -Wno-unused-command-line-argument "
+#figure out where the open-mpi libs are
+        OMPILIBDIR=$(brew --cellar)/../opt/open-mpi/lib
+	export OMPI_LDFLAGS=" -ld_classic  -L$OMPILIBDIR"
+#	export OMPI_FCFLAGS=" -Wl,-ld_classic "
+#        export OMPI_CFLAGS=" -Wl,-ld_classic -Wno-unused-command-line-argument "
 #	export MPICH_FC="mpif90 -Wl,-ld_classic "
 #	export MPICH_CC="mpicc -Wl,-ld_classic "
 #	env|egrep MPICH_

From 3e6534142462c6aed5893e38221505522c8b86b3 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Mon, 4 Dec 2023 10:22:10 -0800
Subject: [PATCH 173/407] added macos-13 xcode 15.0.1

---
 .github/workflows/github_actions.yml | 10 ++++++++++
 1 file changed, 10 insertions(+)

diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
index 2a0cd6c431..9319a513b9 100644
--- a/.github/workflows/github_actions.yml
+++ b/.github/workflows/github_actions.yml
@@ -398,6 +398,16 @@ jobs:
             cc: gcc
             blas: "brew_openblas"
             blas_size: 4
+          - os: macos-13
+            experimental: true
+            mpi_impl: openmpi
+            armci_network: MPI-TS
+            nwchem_modules: "nwdft driver solvation"
+            fc: gfortran
+            cc: gcc
+            blas: "brew_openblas"
+            blas_size: 4
+            xcode_version: 15.0.1
       fail-fast: false
     env:
         MPI_IMPL: ${{ matrix.mpi_impl }}

From 298dee94af63cb85f113c770f3741e618ed3a603 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Mon, 4 Dec 2023 13:40:47 -0800
Subject: [PATCH 174/407] fix for wrong ga indices
 https://groups.google.com/g/nwchem-forum/c/3OQemLn_fKY

---
 src/cphf/cphf_solve2.F | 15 +++++++++++++++
 src/cphf/cphf_solve3.F | 25 ++++++++++++++++++++++++-
 2 files changed, 39 insertions(+), 1 deletion(-)

diff --git a/src/cphf/cphf_solve2.F b/src/cphf/cphf_solve2.F
index 0f841f88e0..e76d1dca05 100644
--- a/src/cphf/cphf_solve2.F
+++ b/src/cphf/cphf_solve2.F
@@ -48,6 +48,7 @@ c
       external file_write_ga,file_read_ga, file_read_ga_info
       integer vlen, nvirt, nmos(2), nbf_vecs, nsets
       integer bases(2), nbases, nvec, ncol,ndata
+      integer gtype,a_nrow,a_ncol
       character*255 title_vecs, basis_vecs
       character*20 scftype_vecs
       double precision residual
@@ -428,6 +429,20 @@ c == copy solution (g_work) --> g_grad 2nd subspace===START
           shift=3 ! skip first subspace that corresponds to g_b
           m1=shift+1
           m2=shift+nvec
+          call ga_inquire(g_grad, gtype, a_nrow, a_ncol)
+          if(m2.gt.a_ncol) then
+             if(ga_nodeid().eq.0)
+     W            write(luout,*)
+     W            ' cphf_solve2: g_grad wrong col indices',
+     M            m2, ' gt ',a_ncol
+chack
+             shift=a_ncol-1
+             if(ga_nodeid().eq.0)
+     W            write(luout,*)  ' cph_solve2: reset shift=',shift
+             m1=1
+             m2=nvec
+!             call errquit(' cphf_solve2: wrong patch indices',1,0)
+          endif
           call ga_copy_patch('n',g_work,1,vlen,1 ,nvec,
      &                           g_grad,1,vlen,m1,m2)
 c == copy solution (g_work) --> g_grad 2nd subspace===END
diff --git a/src/cphf/cphf_solve3.F b/src/cphf/cphf_solve3.F
index e5ba487a9a..945c1d19cd 100644
--- a/src/cphf/cphf_solve3.F
+++ b/src/cphf/cphf_solve3.F
@@ -855,6 +855,9 @@ c Date   : 03-15-12
      &        g_grad_re(ncomp),
      &        g_grad_im(ncomp)
       logical use_my_guess,lifetime
+      integer a_nrow,a_ncol
+      integer b_nrow,b_ncol
+      integer gtype
 c Note.- use_my_guess, stored in rtdb and used
 c        to indicate if we are using a vector solution
 c        taken from a file or not
@@ -889,10 +892,30 @@ c               n1= [sum_i nocc(i)*nvir(i)] * ncomp
           m1=shift+1
           m2=shift+nvec
          endif ! ------------------------if-use_my_guess--END
-          do ipm = 1,ncomp
+         do ipm = 1,ncomp
+            call ga_inquire(g_grad_re(ipm), gtype, a_nrow, a_ncol)
+            if(m1.gt.a_nrow.or.m2.gt.a_ncol) then
+               if(ga_nodeid().eq.0)
+     W              write(luout,*)
+     W              ' cphf_solve3: g_grad_re wrong col indices',
+     M              m2, ' gt ',a_ncol
+chack
+             shift=a_ncol-1
+               if(ga_nodeid().eq.0)
+     W              write(luout,*)  ' cph_solve2: reset shift=',shift
+             m1=1
+             m2=nvec
+c               call errquit(' cphf_solve3: wrong patch indices',1,0)
+            endif
            call ga_copy_patch('n',g_grad_re(ipm),1,vlen,m1,m2, 
      $                            g_work_re(ipm),1,vlen,1 ,nvec)
            if (lifetime) then
+              call ga_inquire(g_grad_im(ipm), gtype, b_nrow, b_ncol)
+              if(1.gt.b_nrow.or.nvec.gt.b_ncol) then
+                 write(luout,*) ipm,' g_grad_im wrong indices',1, nvec,
+     A                ' gt ',b_nrow, b_ncol
+                 call errquit(' cphf_solve3: wrong patch indices',2,0)
+              endif
            call ga_copy_patch('n',g_grad_im(ipm),1,vlen,m1,m2, 
      $                            g_work_im(ipm),1,vlen,1 ,nvec)
            endif

From 54fab0bc7ba2ad548f0b494ff8944673b8c21fb0 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Mon, 4 Dec 2023 16:54:22 -0800
Subject: [PATCH 175/407] fix xcode version

---
 .github/workflows/github_actions.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
index 9319a513b9..675b2288ee 100644
--- a/.github/workflows/github_actions.yml
+++ b/.github/workflows/github_actions.yml
@@ -292,7 +292,7 @@ jobs:
             armci_network: MPI-PR
             nwchem_modules: "qmandpw qmd"
             fc: gfortran-12
-            xcode_version: 15.0
+            xcode_version: 15.0.1
           - os: macos-12
             experimental: true
             mpi_impl: openmpi

From 3b8a55f2ae6aa2a7285e6730a334719713ada339 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Fri, 8 Dec 2023 11:14:23 -0800
Subject: [PATCH 176/407] version updates for actions/setup-python

---
 .github/workflows/lint_python.yml | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/.github/workflows/lint_python.yml b/.github/workflows/lint_python.yml
index 4b00224e59..d0f7c24a7b 100644
--- a/.github/workflows/lint_python.yml
+++ b/.github/workflows/lint_python.yml
@@ -12,9 +12,9 @@ jobs:
     runs-on: ubuntu-latest
     steps:
       - uses: actions/checkout@v4
-      - uses: actions/setup-python@v4
+      - uses: actions/setup-python@v5
         with:
-          python-version: '3.11'
+          python-version: '3.12.1'
           check-latest: true
       - run: pip install --upgrade pip wheel
       - run: pip install bandit black codespell flake8 flake8-2020 flake8-bugbear

From 8372d48835391faa36b45813236cc0a6e2af5091 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Fri, 8 Dec 2023 11:47:30 -0800
Subject: [PATCH 177/407] version updates for actions/setup-python

---
 .github/workflows/lint_python.yml | 3 +--
 1 file changed, 1 insertion(+), 2 deletions(-)

diff --git a/.github/workflows/lint_python.yml b/.github/workflows/lint_python.yml
index d0f7c24a7b..c778a81b06 100644
--- a/.github/workflows/lint_python.yml
+++ b/.github/workflows/lint_python.yml
@@ -14,8 +14,7 @@ jobs:
       - uses: actions/checkout@v4
       - uses: actions/setup-python@v5
         with:
-          python-version: '3.12.1'
-          check-latest: true
+          python-version: '3.10.13'
       - run: pip install --upgrade pip wheel
       - run: pip install bandit black codespell flake8 flake8-2020 flake8-bugbear
                          flake8-comprehensions isort mypy pytest pyupgrade safety

From cb6eedf835cccb066d40fae16b6bc9f718ded9ec Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Fri, 8 Dec 2023 16:50:10 -0800
Subject: [PATCH 178/407] identify zen cpu for caching

---
 travis/guess_simd.sh | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/travis/guess_simd.sh b/travis/guess_simd.sh
index 9c91759102..e113f69975 100755
--- a/travis/guess_simd.sh
+++ b/travis/guess_simd.sh
@@ -10,6 +10,9 @@ elif [[ ${UNAME_S} == Darwin ]]; then
 	CPU_FLAGS_2=$(/usr/sbin/sysctl -n machdep.cpu.leaf7_features)
     fi
 fi
+if [[ $(echo ${CPU_FLAGS}   | tr  'A-Z' 'a-z'| awk ' /clzero/{print "Y"}') == "Y" ]]; then
+    echo "zen"
+    exit 0
 if [[ $(echo ${CPU_FLAGS}   | tr  'A-Z' 'a-z'| awk ' /avx512f/{print "Y"}') == "Y" ]]; then
     echo "avx512"
     exit 0

From 888bdd729f861993eff689efa8b0a02574e3e0a2 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Fri, 8 Dec 2023 17:42:30 -0800
Subject: [PATCH 179/407] identify zen cpu for caching

---
 travis/guess_simd.sh | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/travis/guess_simd.sh b/travis/guess_simd.sh
index e113f69975..3a5cc0b3ce 100755
--- a/travis/guess_simd.sh
+++ b/travis/guess_simd.sh
@@ -13,7 +13,7 @@ fi
 if [[ $(echo ${CPU_FLAGS}   | tr  'A-Z' 'a-z'| awk ' /clzero/{print "Y"}') == "Y" ]]; then
     echo "zen"
     exit 0
-if [[ $(echo ${CPU_FLAGS}   | tr  'A-Z' 'a-z'| awk ' /avx512f/{print "Y"}') == "Y" ]]; then
+elif [[ $(echo ${CPU_FLAGS}   | tr  'A-Z' 'a-z'| awk ' /avx512f/{print "Y"}') == "Y" ]]; then
     echo "avx512"
     exit 0
 elif [[ $(echo ${CPU_FLAGS_2} | tr  'A-Z' 'a-z'| awk ' /avx2/   {print "Y"}') == "Y" ]]; then

From f8ec9778ed9864b7c2bc27f5c0461b55394f80ea Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Mon, 11 Dec 2023 10:42:55 -0800
Subject: [PATCH 180/407] macos updates

---
 .github/workflows/github_actions.yml | 16 ++++++++--------
 1 file changed, 8 insertions(+), 8 deletions(-)

diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
index 675b2288ee..6ca588b1b8 100644
--- a/.github/workflows/github_actions.yml
+++ b/.github/workflows/github_actions.yml
@@ -21,7 +21,7 @@ jobs:
       matrix:
         blas: [build_openblas]
         blas_size: [8]
-        os: [ubuntu-20.04, macos-11]
+        os: [ubuntu-20.04, macos-latest]
         experimental: [false]
         mpi_impl:
           - openmpi
@@ -37,10 +37,10 @@ jobs:
         fc:
           - gfortran
         exclude:
-          - os: macos-11
+          - os: macos-latest
             mpi_impl: mpich
             nwchem_modules: "tinyqmpw python"
-          - os: macos-11
+          - os: macos-latest
             mpi_impl: mpich
             nwchem_modules: "qmandpw qmd"
         include:
@@ -246,7 +246,7 @@ jobs:
             fc: ifort
             cc: icx
             use_libxc: 1
-          - os: macos-11
+          - os: macos-latest
             experimental: true 
             mpi_impl: openmpi
             armci_network: MPI-TS
@@ -293,7 +293,7 @@ jobs:
             nwchem_modules: "qmandpw qmd"
             fc: gfortran-12
             xcode_version: 15.0.1
-          - os: macos-12
+          - os: macos-latest
             experimental: true
             mpi_impl: openmpi
             armci_network: MPI-PR
@@ -301,14 +301,14 @@ jobs:
             fc: gfortran-11
             cc: gcc-11
             xcode_version: 13.4.1
-          - os: macos-12
+          - os: macos-latest
             experimental: true
             mpi_impl: openmpi
             armci_network: MPI-TS
             nwchem_modules: "tinyqmpw"
             fc: gfortran-11
             xcode_version: 13.4.1
-          - os: macos-11
+          - os: macos-latest
             experimental: true
             mpi_impl: openmpi
             armci_network: MPI-TS
@@ -316,7 +316,7 @@ jobs:
             fc: gfortran-9
             blas: "accelerate"
             blas_size: 4
-          - os: macos-12
+          - os: macos-latest
             experimental: true
             mpi_impl: mpich
             armci_network: MPI-PT

From c6851de6a771a31d387e06819fce26b49391b20b Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 12 Dec 2023 11:09:43 -0800
Subject: [PATCH 181/407] Py_SetProgramName deprecated by python 3.11

---
 src/python/task_python.c | 15 +++++++++++++++
 1 file changed, 15 insertions(+)

diff --git a/src/python/task_python.c b/src/python/task_python.c
index f03f53fc03..6091ab2c3e 100644
--- a/src/python/task_python.c
+++ b/src/python/task_python.c
@@ -30,6 +30,10 @@ int FATR task_python_(Integer *rtdb_ptr)
    char buf[20], *pbuf;
    char filename[256];
    int ret;
+#if PY_VERSION_HEX >= 0x03080000
+   PyStatus status;
+   PyPreConfig preconfig;
+#endif
    
 #if PY_MAJOR_VERSION < 3
    Py_SetProgramName("NWChem");
@@ -40,7 +44,18 @@ int FATR task_python_(Integer *rtdb_ptr)
 #else
    wchar_t *nwprogram = Py_DecodeLocale("NWChem", NULL);
 #endif
+#if PY_VERSION_HEX < 0x03080000
    Py_SetProgramName(nwprogram);
+#else
+   /* Py_SetProgramName deprecated by python 3.11 */
+   /* https://docs.python.org/3/c-api/init_config.html#preinitialize-python-with-pypreconfig */
+   PyPreConfig_InitPythonConfig(&preconfig);
+   status = Py_PreInitialize(&preconfig);
+   if(PyStatus_Exception(status)) {
+     fprintf(stderr,"python exception in Py_PreInitialize\n");
+     return 0;
+   }
+#endif
 #endif   
 #if PY_MAJOR_VERSION >= 3
    PyImport_AppendInittab("nwchem", PyInit_nwchem);

From 7f23a4720ffec0f045f8c87b2aadc59cf966672b Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 12 Dec 2023 14:49:32 -0800
Subject: [PATCH 182/407] use python 3.12 from actions/setup-python

---
 .github/workflows/github_actions.yml |  4 ++++
 travis/build_env.sh                  |  9 +++------
 travis/nwchem.bashrc                 | 12 ------------
 3 files changed, 7 insertions(+), 18 deletions(-)

diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
index 6ca588b1b8..7a85f264b7 100644
--- a/.github/workflows/github_actions.yml
+++ b/.github/workflows/github_actions.yml
@@ -455,6 +455,10 @@ jobs:
         with:
           show-progress:
           fetch-depth: 200
+      - name: Install Python
+      - uses: actions/setup-python@v4
+        with:
+          python-version: "3.12"
       - name: Get Instruction
         id: get-simd
         run: |
diff --git a/travis/build_env.sh b/travis/build_env.sh
index 3067e94c75..bc12a471d7 100755
--- a/travis/build_env.sh
+++ b/travis/build_env.sh
@@ -33,7 +33,7 @@ echo DISTR is "$DISTR"
  if [[ "$os" == "Darwin" ]]; then 
 #  HOMEBREW_NO_AUTO_UPDATE=1 brew cask uninstall oclint || true  
 #  HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew install gcc "$MPI_IMPL" openblas python3 ||true
-     HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew install gcc "$MPI_IMPL" python3 gsed grep automake autoconf ||true
+     HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew install gcc "$MPI_IMPL" gsed grep automake autoconf ||true
      if [[ "$FC" != "gfortran" ]]; then
 	 #install non default gfortran, ie gfortran-9
 	 #get version
@@ -90,9 +90,6 @@ echo DISTR is "$DISTR"
 	"$FC" -V
 	icc -V
      fi
-     #hack to get 3.10 as default
-     brew install python@3.10
-     brew link --force --overwrite python@3.10
      if [[ "$MPI_IMPL" == "mpich" ]]; then
 	 #         brew install mpich && brew upgrade mpich && brew unlink openmpi && brew unlink mpich && brew link --overwrite  mpich ||true
 	 brew update || true
@@ -173,9 +170,9 @@ if [[ "$os" == "Linux" ]]; then
 	    if [[ "$BLAS_ENV" == lib*openblas* ]]; then
 		pkg_extra+=" $BLAS_ENV"
 	    fi
-	    echo pkg to install: gfortran python3-dev  make perl  python3 rsync $mpi_libdev $mpi_bin $pkg_extra
+	    echo pkg to install: gfortran make perl sync $mpi_libdev $mpi_bin $pkg_extra
             tries=0 ; until [ "$tries" -ge 10 ] ; do \
-			  $MYSUDO apt-get -y install gfortran python3-dev python-dev-is-python3  make perl  python3 rsync $mpi_libdev $mpi_bin $pkg_extra \
+			  $MYSUDO apt-get -y install gfortran make perl rsync $mpi_libdev $mpi_bin $pkg_extra \
 			      && break ;\
 			  tries=$((tries+1)) ; echo attempt no.  $tries    ; sleep 30 ;  done
 
diff --git a/travis/nwchem.bashrc b/travis/nwchem.bashrc
index 4765ead905..e62d549822 100644
--- a/travis/nwchem.bashrc
+++ b/travis/nwchem.bashrc
@@ -65,16 +65,6 @@ if [[ "$FC" == "ifort" ]] || [[ "$FC" == "ifx" ]] ; then
 # Intel MPI not available on macos       
 #       export BUILD_MPICH=1
        unset BUILD_PLUMED
-# python arm64 not compatible with x86_64       
-       if [[ "$arch" == "arm64" ]]; then
-#         export NWCHEM_MODULES=$(echo $NWCHEM_MODULES |sed  's/python//')
-           if [[ -d ~/.pyenv/versions/3.10.6_x86 ]]; then
-	       export PYENV_ROOT="$HOME/.pyenv"
-	       command -v pyenv >/dev/null || export PATH="$PYENV_ROOT/bin:$PATH"
-	       eval "$(pyenv init -)"
-	       pyenv shell 3.10.6_x86
-	 fi	  	
-       fi
        
     fi
     "$FC" -v
@@ -103,8 +93,6 @@ if [[ "$os" == "Darwin" ]]; then
   if [[ "$MPI_IMPL" == "build_mpich" ]]; then 
     export BUILD_MPICH=1
   fi
-  #python3 on brew
-#  export PATH=/usr/local/bin:$PATH
 
 fi
 if [[ "$os" == "Linux" ]]; then 

From b28610da0234086af8967cc30a46332521b371b0 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 12 Dec 2023 14:54:20 -0800
Subject: [PATCH 183/407] use python 3.12 from actions/setup-python

---
 .github/workflows/github_actions.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
index 7a85f264b7..17371f38a4 100644
--- a/.github/workflows/github_actions.yml
+++ b/.github/workflows/github_actions.yml
@@ -456,7 +456,7 @@ jobs:
           show-progress:
           fetch-depth: 200
       - name: Install Python
-      - uses: actions/setup-python@v4
+        uses: actions/setup-python@v4
         with:
           python-version: "3.12"
       - name: Get Instruction

From 70fa5a8f27f2c9164ecfa48796e6f14079880f57 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 12 Dec 2023 15:10:21 -0800
Subject: [PATCH 184/407] use python 3.12 from actions/setup-python

---
 travis/compile_nwchem.sh | 6 ++++++
 1 file changed, 6 insertions(+)

diff --git a/travis/compile_nwchem.sh b/travis/compile_nwchem.sh
index 6e48b8f253..4c1015615d 100755
--- a/travis/compile_nwchem.sh
+++ b/travis/compile_nwchem.sh
@@ -116,7 +116,13 @@ echo    "$FOPT$FDOPT"
     make SKIP_COMPILERS=1 deps_stamp  >& deps.log
     echo tail deps.log '11@@@'
     tail -10  deps.log
+    grep -i python deps.log
     echo done tail deps.log '11@@@'
+    python -V || true
+    python-config  --ldflags || true
+    python3 -V || true
+    python3-config  --ldflags || true
+    cd python && rm -f dependencies include_stamp ||true && make dependencies include_stamp && cd ..
     cd 64to32blas && make SKIP_COMPILERS=1 dependencies include_stamp && cd ..
     make directories
     export QUICK_BUILD=1

From ddf67b237b79dadfd7ba905b2c7ff940100bdc1e Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 12 Dec 2023 15:23:10 -0800
Subject: [PATCH 185/407] fix python checks

---
 travis/compile_nwchem.sh | 4 +---
 1 file changed, 1 insertion(+), 3 deletions(-)

diff --git a/travis/compile_nwchem.sh b/travis/compile_nwchem.sh
index 4c1015615d..48f40b2518 100755
--- a/travis/compile_nwchem.sh
+++ b/travis/compile_nwchem.sh
@@ -116,10 +116,8 @@ echo    "$FOPT$FDOPT"
     make SKIP_COMPILERS=1 deps_stamp  >& deps.log
     echo tail deps.log '11@@@'
     tail -10  deps.log
-    grep -i python deps.log
+    grep -i python deps.log || true
     echo done tail deps.log '11@@@'
-    python -V || true
-    python-config  --ldflags || true
     python3 -V || true
     python3-config  --ldflags || true
     cd python && rm -f dependencies include_stamp ||true && make dependencies include_stamp && cd ..

From bc18d20d90ba1fd6efc894558bef2fdacaac28a8 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 13 Dec 2023 10:39:35 -0800
Subject: [PATCH 186/407] more python updates

---
 src/python/nw_inp_from_string.c | 2 --
 src/python/nwchem_wrap.c        | 6 ------
 src/python/task_python.c        | 2 ++
 3 files changed, 2 insertions(+), 8 deletions(-)

diff --git a/src/python/nw_inp_from_string.c b/src/python/nw_inp_from_string.c
index 010f1c1f04..47204b383c 100644
--- a/src/python/nw_inp_from_string.c
+++ b/src/python/nw_inp_from_string.c
@@ -29,8 +29,6 @@ int nw_inp_from_string(Integer rtdb, const char *input)
     FILE *file;
 #if (defined(USE_FCD) || defined(WIN32)) && !defined(__MINGW32__)
     _fcd fstring;
-#else
-    char fstring[255];
 #endif
     int status;
     const char base[] = "temp";
diff --git a/src/python/nwchem_wrap.c b/src/python/nwchem_wrap.c
index 4aac5ea9b6..a407d0d72c 100644
--- a/src/python/nwchem_wrap.c
+++ b/src/python/nwchem_wrap.c
@@ -1797,12 +1797,6 @@ struct module_state {
 static struct module_state _state;
 #endif
 
-static PyObject* error_out(PyObject *m) {
-  struct module_state *st = GETSTATE(m);
-  PyErr_SetString(st->error, "something bad happened");
-  return NULL;
-}
-
 #if PY_MAJOR_VERSION >= 3
 
 static int nwchem_traverse(PyObject *m, visitproc visit, void *arg) {
diff --git a/src/python/task_python.c b/src/python/task_python.c
index 6091ab2c3e..01d0862be9 100644
--- a/src/python/task_python.c
+++ b/src/python/task_python.c
@@ -42,7 +42,9 @@ int FATR task_python_(Integer *rtdb_ptr)
    wchar_t nwprogram[20];
    mbstowcs(nwprogram, "NWChem", strlen("NWChem") + 1);
 #else
+#if PY_VERSION_HEX < 0x03080000
    wchar_t *nwprogram = Py_DecodeLocale("NWChem", NULL);
+#endif   
 #endif
 #if PY_VERSION_HEX < 0x03080000
    Py_SetProgramName(nwprogram);

From a5a95288c2f629b466747536e3446e401f383024 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 14 Dec 2023 13:16:43 -0800
Subject: [PATCH 187/407] env

---
 src/config/oblas_ompcheck.sh | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/config/oblas_ompcheck.sh b/src/config/oblas_ompcheck.sh
index d965c3f272..fd2888ae25 100755
--- a/src/config/oblas_ompcheck.sh
+++ b/src/config/oblas_ompcheck.sh
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 # oblas_dir directory where libopenblas is located
 # oblas_name "openblas" suffix in lib"openblas".
 # e.g. for debian pkg libopenblas64-pthread-dev

From 02c1d2b2b9e3b4f45fcc0e40dfbf5fae1ec1220c Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 14 Dec 2023 13:17:38 -0800
Subject: [PATCH 188/407] added caching of MPI_INCLUDE

---
 src/config/makefile.h      | 4 ++--
 src/tools/check_mpi_inc.sh | 8 ++++++++
 2 files changed, 10 insertions(+), 2 deletions(-)
 create mode 100755 src/tools/check_mpi_inc.sh

diff --git a/src/config/makefile.h b/src/config/makefile.h
index 1bd9e4e5d0..1d73a2bcd5 100644
--- a/src/config/makefile.h
+++ b/src/config/makefile.h
@@ -3893,7 +3893,7 @@ ifdef USE_MPI
 	    endif
 	endif
         # check if mpif90 is present
-        MPIF90YN = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include)
+	MPIF90YN=$(shell $(NWCHEM_TOP)/src/tools/check_mpi_inc.sh)
         ifeq ($(MPIF90YN),mpif90notfound)
             errormpif90:
                 $(info )
@@ -3902,7 +3902,7 @@ ifdef USE_MPI
                 $(info )
                 $(error )
         endif
-        NWMPI_INCLUDE = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include)
+        NWMPI_INCLUDE = $(shell $(NWCHEM_TOP)/src/tools/check_mpi_inc.sh)
         NWMPI_LIB     = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_lib)
         NWLIBMPI      = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --libmpi)
     endif
diff --git a/src/tools/check_mpi_inc.sh b/src/tools/check_mpi_inc.sh
new file mode 100755
index 0000000000..f1bfb629f1
--- /dev/null
+++ b/src/tools/check_mpi_inc.sh
@@ -0,0 +1,8 @@
+#!/usr/bin/env bash
+echo `date` >> /tmp/edo/log
+if [ ! -f ${NWCHEM_TOP}/src/mpi_include.txt ]; then
+    ${NWCHEM_TOP}/src/tools/guess-mpidefs --mpi_include > ${NWCHEM_TOP}/src/mpi_include.txt
+    echo created file  >> /tmp/edo/log
+fi
+/usr/bin/cat  ${NWCHEM_TOP}/src/mpi_include.txt >> /tmp/edo/log
+/usr/bin/cat  ${NWCHEM_TOP}/src/mpi_include.txt 

From 68fb3546e6d013539108ed884ed87d92928ea0f1 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 14 Dec 2023 16:42:19 -0800
Subject: [PATCH 189/407] fix cat

---
 src/tools/check_mpi_inc.sh | 5 +----
 1 file changed, 1 insertion(+), 4 deletions(-)

diff --git a/src/tools/check_mpi_inc.sh b/src/tools/check_mpi_inc.sh
index f1bfb629f1..fdaebcc1ab 100755
--- a/src/tools/check_mpi_inc.sh
+++ b/src/tools/check_mpi_inc.sh
@@ -1,8 +1,5 @@
 #!/usr/bin/env bash
-echo `date` >> /tmp/edo/log
 if [ ! -f ${NWCHEM_TOP}/src/mpi_include.txt ]; then
     ${NWCHEM_TOP}/src/tools/guess-mpidefs --mpi_include > ${NWCHEM_TOP}/src/mpi_include.txt
-    echo created file  >> /tmp/edo/log
 fi
-/usr/bin/cat  ${NWCHEM_TOP}/src/mpi_include.txt >> /tmp/edo/log
-/usr/bin/cat  ${NWCHEM_TOP}/src/mpi_include.txt 
+cat  ${NWCHEM_TOP}/src/mpi_include.txt 

From 05df1d4f6955b64b1ce18cd7c727b880055166e1 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 14 Dec 2023 16:42:40 -0800
Subject: [PATCH 190/407] clean mpi_include.txt

---
 src/GNUmakefile | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/GNUmakefile b/src/GNUmakefile
index 10701e7150..180eb43f6f 100644
--- a/src/GNUmakefile
+++ b/src/GNUmakefile
@@ -129,7 +129,7 @@ realclean:
 	-$(RM) $(LIBDIR)/*.a $(BINDIR)/*
 	-$(RM) *.db movecs fort.41 fort.44
 	-$(RM) util/util_version.F
-	@# -$(RM) 64_to_32 32_to_64 deps_stamp # This conversion is such a hassle that realclean should not force it.
+	@# -$(RM) 64_to_32 32_to_64 deps_stamp mpi_include.txt # This conversion is such a hassle that realclean should not force it.
 
 .PHONY:	cleanF
 cleanF:

From b60631f4466541cd8be9c5629999d28a54e9f645 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 18 Dec 2023 16:19:26 +0000
Subject: [PATCH 191/407] Bump actions/setup-python from 4 to 5

Bumps [actions/setup-python](https://github.com/actions/setup-python) from 4 to 5.
- [Release notes](https://github.com/actions/setup-python/releases)
- [Commits](https://github.com/actions/setup-python/compare/v4...v5)

---
updated-dependencies:
- dependency-name: actions/setup-python
  dependency-type: direct:production
  update-type: version-update:semver-major
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 .github/workflows/github_actions.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
index 17371f38a4..e73fc3eca5 100644
--- a/.github/workflows/github_actions.yml
+++ b/.github/workflows/github_actions.yml
@@ -456,7 +456,7 @@ jobs:
           show-progress:
           fetch-depth: 200
       - name: Install Python
-        uses: actions/setup-python@v4
+        uses: actions/setup-python@v5
         with:
           python-version: "3.12"
       - name: Get Instruction

From 4cee1d3a03717cf239ccb662f818632438375c84 Mon Sep 17 00:00:00 2001
From: Jochen Autschbach <jochena@buffalo.edu>
Date: Thu, 21 Dec 2023 17:31:00 -0500
Subject: [PATCH 192/407] extended localization_driver and associated routines
 for spin-unrestricted SCF calculations (PM, IBO) and separate occ/vir
 localization (PM)

---
 src/ddscf/localize.F               |  86 ++---
 src/property/GNUmakefile           |   1 +
 src/property/localization_driver.F | 507 +++++++++++++++++++----------
 src/property/pm_localization.F     | 256 +++++++++++++++
 4 files changed, 610 insertions(+), 240 deletions(-)
 create mode 100644 src/property/pm_localization.F

diff --git a/src/ddscf/localize.F b/src/ddscf/localize.F
index 8b0862c79a..e665695c66 100644
--- a/src/ddscf/localize.F
+++ b/src/ddscf/localize.F
@@ -248,30 +248,25 @@ c
 #include "bas.fh"
 #include "util.fh"
 c
-c     Localize the nloc orbitals in iloc(*) by mixing with each other
+c     Localize the nloc orbitals in iloc() by mixing with each other
 c
-      integer basis, nloc, iloc(*), nbf, nmo
-      double precision c(nbf, 2), sc(nbf, 2)
+      integer basis, nloc, iloc(nmo), nbf, nmo
       integer g_c, g_sc
-      integer maxat, nlist
-*............................   these should be dynamically allocated ?
-      parameter (maxat = nw_max_atom)
-      integer list(maxat)
-      double precision pop(maxat)
-c
-      integer iter, ss, s, tt, t, a, u, bflo, bfhi, natoms, geom
+      double precision c(nbf, 2), sc(nbf, 2)
+
+      integer iter, ss, s, tt, t, a, u, bflo, bfhi, geom, natoms
       double precision ast, bst, qast, qat, qas, gamma, cosg, sing, d,
      $     qs, dprev, tol, dmax, gamma_tol, gamma_max, tmp
-      integer nrot, set, pair, neven
+      integer nrot, set, pair, neven, locpow
 c
       if (.not. bas_geom(basis, geom)) call errquit
      $     ('localize: basis ', 0, BASIS_ERR)
       if (.not. geom_ncent(geom, natoms)) call errquit
      $     ('localize: geom',0, GEOM_ERR)
-c
-      if (natoms.gt.maxat) call errquit
-     &      ('localize: maxat too small ', 911, UNKNOWN_ERR)
-c
+
+c     locpow (localization sum exponent) should be 2 or 4
+      locpow = 2
+      
       tol = 1d-8
       gamma_tol = 1d-10
 c
@@ -368,8 +363,20 @@ c
                      end do
                      qast = qast * 0.5d0
 c     
+                     if (locpow.eq.2) then
                      ast = ast + qast**2 - 0.25d0*(qas - qat)**2
                      bst = bst + qast*(qas - qat)
+                     elseif (locpow.eq.4) then
+                       tmp = -1.0d0*(qas**4 + qat**4)
+                       tmp = tmp + 6.0d0*((qas**2 + qat**2)* qast**2)
+                       tmp = tmp + qas**3 * qat + qas * qat**3
+                       ast = ast + 0.25d0*tmp
+                       tmp = 4.0d0 * qast*(qas**3 - qat**3)
+                       bst = bst + 0.25d0*tmp
+                     else
+                       call errquit('pmloc: locpow ', locpow,
+     &                   UNKNOWN_ERR)
+                     end if
                   end do
 c     
                   gamma = 0.25d0*acos(-ast/sqrt(ast**2+bst**2))
@@ -401,53 +408,8 @@ c
 c
  1000 continue
 
-      
-c     Analyze localization of each mo:
-c     per lmo, a list of atomic populations is printed
-c     in decreasing magnitude, with the polulations in parentheses. 
-c
-      if (ga_nodeid() .eq. 0) then
-         write(6,*)
-         do ss = 1, nloc
-            s = iloc(ss)
-            call ga_get(g_c,  1, nbf, s, s, c(1,1), 1)
-            call ga_get(g_sc, 1, nbf, s, s,sc(1,1), 1)
-            nlist = 0
-            do a = 1, natoms
-               if (.not. bas_ce2bfr(basis, a, bflo, bfhi))
-     $              call errquit('localized: basis ', 0,
-     &       BASIS_ERR)
-               qas  = 0.0d0
-               do u = bflo, bfhi
-                  qas  = qas  + c(u,1)*sc(u,1)
-               end do
-               if (abs(qas) .gt. 0.01d0) then
-                  nlist = nlist + 1
-                  list(nlist) = a
-                  pop(nlist) = qas
-               end if
-            end do
-            do u = 1, nlist
-               do t = 1, u-1
-                  if (abs(pop(t)).lt.abs(pop(u))) then
-                     tmp = pop(u)
-                     pop(u) = pop(t)
-                     pop(t) = tmp
-                     tt = list(u)
-                     list(u) = list(t)
-                     list(t) = tt
-                  end if
-               end do
-            end do
-            write(6,9002) s, (list(a), pop(a), a=1,nlist)
- 9002         format(i5, 100(2x,i4,'(',f5.2,')'))
-         end do
-         call util_flush(6)
-      end if
-c
       call ga_sync
-c
-      end      
+      end
 c
 c     =================================================================
 c      
@@ -469,7 +431,7 @@ c
 c
 c     Localize the nloc orbitals in iloc(*) by mixing with each other
 c
-      integer basis, nloc, iloc(*), nbf, nmo
+      integer basis, nloc, iloc(nmo), nbf, nmo
       double precision c(nbf, 2), uc(nbf, 2, 4)
       integer g_c, g_uc(4) ! x, y, z, overlap
 c
diff --git a/src/property/GNUmakefile b/src/property/GNUmakefile
index 09b46fc4cc..52145a27dc 100644
--- a/src/property/GNUmakefile
+++ b/src/property/GNUmakefile
@@ -64,6 +64,7 @@
          CalcPerturbedTDPmat1_opt.o \
          localization_driver.o \
          ibo_localization.o \
+         pm_localization.o \
          hnd_vec_write.o \
 	 giao_b1_movecs_tools.o \
          aor_r1_beta_anl_tools.o\
diff --git a/src/property/localization_driver.F b/src/property/localization_driver.F
index cfe09c94df..438e24f778 100644
--- a/src/property/localization_driver.F
+++ b/src/property/localization_driver.F
@@ -44,20 +44,26 @@ c     subroutine arguments:
       integer loctype
 
 c     local GA handles:
-      integer g_uc(4), g_smat, g_sc, g_tran
+      integer g_uc(4), g_smat, g_sc, g_t
       integer g_movecs(2), g_cmo(2), g_temp, g_tmp1, g_tmp2
+      integer g_sc0
 
 c     MA variables:
       integer l_c, k_c, l_sc, k_sc, l_eval, k_eval, l_occ, k_occ
       integer l_dip(3), k_dip(3)
       integer l_pop, k_pop, l_list, k_list
+      integer l_iloc, k_iloc
 
 c     other local variables:
 
       integer loc_opt
 
       integer nclosed(2), nopen(2), nvirt(2), ncore, nocc, nvir,
-     &  ndens, nbf, nmo, nloc, i, natoms
+     &  nbf, nmo, nloc, i, natoms, nspin
+
+      character*(2) lspin(2)
+      data lspin /'_A','_B'/
+      character*(10) filename
 
       integer info, dbg, ispin
       
@@ -70,10 +76,6 @@ c     other local variables:
       logical     oskel, status
       data tol2e   /1.0d-10/
 
-      integer maxnloc
-      parameter (maxnloc = 10000)
-      integer iloc(maxnloc)
-
       double precision dummy(3)
       double precision origin(3)
       data origin/0d0,0d0,0d0/
@@ -107,7 +109,7 @@ c     ==================================================================
       if (debug) write(luout,*) 'entering '//pname
 
       if (loctype.lt.1 .or. loctype.gt.3)
-     &   call errquit('loc_driver: loctype out of range',0, RTDB_ERR)
+     &   call errquit(pname//': loctype out of range',0, RTDB_ERR)
 
       oprint = util_print('information', print_low)
       oprint = oprint .and. ga_nodeid().eq.0
@@ -140,15 +142,6 @@ c     retrieve localization option from rtdb if it exists
      &                               loc_opt  ))
      &  loc_opt = 0
 
-c     option is currently only implemented for IBOs:
-
-      if (loc_opt.gt.0 .and. (loctype.ne.3)) then
-        if (oprint) write(luout,'(/1x,a/1x,a)')
-     &    'localization option not implemented for chosen loc. type',
-     &    'setting option to 0 ...'
-        loc_opt = 0
-      end if
-
       if (oprint) then
         if (loc_opt .eq.0) then
           call util_print_centered(luout,
@@ -165,8 +158,6 @@ c     option is currently only implemented for IBOs:
         end if
       end if
 
-
-
 c     -------------------------------------------------------
 c     assemble some data:
 c     MO coeffs, orbital energies, density matrix, occupation
@@ -174,13 +165,13 @@ c     numbers, basis set info, matrix elements, etc.
 c     -------------------------------------------------------
 
       if (.not. bas_numbf(basis,nbf)) call
-     &   errquit('loc_driver: could not get nbf',0, BASIS_ERR)
+     &   errquit(pname//': could not get nbf',0, BASIS_ERR)
 c     allocate dbl_mb(k_occ) = fractional occupation numbers:
       if (.not. ma_push_get(mt_dbl,2*nbf,'occ num',l_occ,k_occ)) call
-     &    errquit('loc_driver: ma_push_get failed k_occ',0,MA_ERR)
+     &    errquit(pname//': ma_push_get failed k_occ',0,MA_ERR)
 c     allocate dbl_mb(leval) = orbital energies:
       if (.not. ma_push_get(mt_dbl,2*nbf,'eigenval',l_eval,k_eval)) call
-     &    errquit('loc_driver: ma_push_get failed k_eval',0,MA_ERR)
+     &    errquit(pname//': ma_push_get failed k_eval',0,MA_ERR)
 
       call hnd_prp_vec_read(rtdb,geom,basis,nbf,nclosed,nopen,
      &                      nvirt,scftyp,g_movecs,dbl_mb(k_occ),
@@ -188,7 +179,8 @@ c     allocate dbl_mb(leval) = orbital energies:
 
       if (debug)
      &   write (luout,*) 'loc driver: nclosed,nopen,nvirt',nclosed(1),
-     &  nopen(1), nvirt(1)
+     &  nopen(1), nvirt(1),nclosed(2),
+     &  nopen(2), nvirt(2)
 
       natoms = 0
 
@@ -201,41 +193,47 @@ c     allocate dbl_mb(leval) = orbital energies:
       if (natoms.gt.nw_max_atom) call errquit
      &  (pname//': nw_max_atom too small ', 911, UNKNOWN_ERR)
 
-c     Skip localization if we have an open-shell system
-c     (to be extended eventually, localizing alpha and
-c     beta spin orbitals separately):
-      
+c     Check if we have a spin-restricted or unrestricted
+c     calculation and set nspin accoringly
+
+      nspin = 0
+
       if (scftyp.eq.'UHF') then
-        if (oprint) write(luout,9020)
-        goto 7000
-c       Note: ndens = 1 means closed shell
-c             ndens = 3 open shell, then g_dens has 3 components
-c                       with 1=alpha, 2=beta, 3=total
-      endif
-      
-c     perform some sanity checks for the orbital occupations:
-      
+
+        if (master) write (luout,'(/1x,a)')
+     &    'UNRESTRICTED calculation'
+        nspin = 2
+        if (nclosed(1).ne.0 .or. nclosed(2).ne.0) call
+     &    errquit(pname//': UHF but nclosed.ne.0',1, CALC_ERR)
+
+      else if (scftyp.eq.'RHF') then
+        nspin = 1
 c     for RHF system there should be no open shell orbitals
       if (nopen(1).ne.0) call
-     &  errquit('loc_driver: nopen.ne.0',0, CALC_ERR)
-      
-c     in this case, nclosed and nvirt should add up to nmo
+     &    errquit(pname//': RHF but nopen.ne.0',nopen(1), CALC_ERR)
+
+      else
+c       at present, ROHF, MCSCF not supported
+        call errquit(pname//': SCF type not supported: '//
+     &    trim(scftyp),1,INPUT_ERR)
+      end if
+
+c     Restricted: nclosed and nvirt should add up to nmo
+      if (nspin .eq. 1) then
       if ((nclosed(1)+nvirt(1)).ne.nmo) call
-     &   errquit('loc_driver: wrong no. of orbitals',0, CALC_ERR)
+     &    errquit(pname//': wrong no. of rhf orbitals',
+     &    nmo, CALC_ERR)
+c     Unrestrcited: nopen + nvirt = nmo, per spin
+      else if (nspin.eq.2) then
+        if ((nopen(1)+nvirt(1)+nopen(2)+nvirt(2)).ne.(2*nmo)) call
+     &    errquit(pname//': wrong no. of uhf orbitals',
+     &    nmo, CALC_ERR)
+      end if
 
+      if (nspin.le.0 .or. nspin.gt.2) call
+     &  errquit(pname//': nspin wrong',nspin, CALC_ERR)
 
-c     maxnloc is hard coded. We should allocate array iloc
-c     dynamically but for now let's make sure we don't get out of
-c     bounds:
-
-      if (nmo.gt.maxnloc) call
-     &  errquit('loc_driver: maxnloc too small',0, BASIS_ERR)
-
-c     for the time being, we set these variables here:
-
-      ispin = 1
-      nocc = nclosed(1)
-      nvir = nvirt(ispin)
+      if (debug) write (luout,*) 'loc_driver: setup complete'
 
 
 c     --------------------------------------------
@@ -255,7 +253,9 @@ c     =================================================================
 c       ========================
 c       Pipek-Mezey localization
 c       ========================
-        
+
+        if (.not. ma_push_get(mt_int, nmo, 'iloc', l_iloc,
+     &    k_iloc)) call errquit(pname//': loc:iloc', 0, MA_ERR)
 
 c       AO Overlap Matrix S:
 
@@ -263,83 +263,144 @@ c       AO Overlap Matrix S:
         call ga_zero(g_smat)
         call int_1e_ga(basis, basis, g_smat, 'overlap', .false.)
 
-c       PM localization needs S*C: 
- 
+c       allocate memory
+
         if (.not. ga_create(MT_DBL, nbf, nmo, 'loc:sc',
-     $        nbf, 0, g_sc)) call errquit('loc_driver: sc',0, GA_ERR)
-         call ga_dgemm('n', 'n', nbf, nmo, nbf, 
-     $        1.0d0, g_smat, g_movecs(1), 0.0d0, g_sc)
+     $    nbf, 0, g_sc)) call errquit(pname//': sc',0, GA_ERR)
 
-c        allocate some memory used in the localization routine:
+        if (.not.ga_duplicate(g_sc, g_sc0,'g_sc0')) call
+     &     errquit(pname//': ga_create failed g_sc0',1,GA_ERR)
 
-         if (.not. ma_push_get(mt_dbl, 2*nbf, 'sc', l_sc, k_sc))
-     $        call errquit('loc_driver: ma for sc', 0, MA_ERR)
-         if (.not. ma_push_get(mt_dbl, 2*nbf, 'c', l_c, k_c))
-     $        call errquit('loc_driver: ma for c', 0, MA_ERR)
+        if (.not. ma_push_get(mt_dbl, 2*nbf, 'sc', l_sc, k_sc))
+     $       call errquit(pname//': ma for sc', 0, MA_ERR)
+        if (.not. ma_push_get(mt_dbl, 2*nbf, 'c', l_c, k_c))
+     $       call errquit(pname//': ma for c', 0, MA_ERR)
+        if (.not. ma_push_get(mt_dbl, natoms, 'pop', l_pop, k_pop))
+     &    call errquit(pname//': loc:pop', 0, MA_ERR)
+         if (.not. ma_push_get(mt_int, natoms,'list', l_list, k_list))
+     &     call errquit(pname//': loc:list', 0, MA_ERR)
 
-c        localize core and occupied orbitals
+         do ispin = 1,nspin
 
-         ispin = 1
+           if (nspin.eq.1) then
+             nocc = nclosed(ispin)
+           else if (nspin.eq.2) then
+             nocc = nopen(ispin)
+           else
+             call errquit(pname//': pmloc nspin out of order',
+     &         nspin, UNKNOWN_ERR)
+           end if
+           nvir = nvirt(ispin)
 
-         do i = 1, nclosed(ispin)
-            iloc(i) = i
-         end do
-         nloc = nclosed(ispin)
-         
-c        jochen: comment:
-c        the PM localization routine was already available
-c        in nwchem
-         call localizePM(basis, dbl_mb(k_c), dbl_mb(k_sc), 
-     &        nloc, iloc, nbf, nmo, g_movecs, g_sc)
+           if (nspin.gt.1 .and. master) then
+             write(luout,"(/1x,6('=')/1x,'Spin ',i1/1x,6('='))") ispin
+           end if
 
+c          PM localization needs S*C for this spin:
+           call ga_dgemm('n', 'n', nbf, nmo, nbf,
+     $       1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc)
+
+c          save g_sc in g_sc0 to calculate the loc. transform later
+
+           call ga_copy(g_sc, g_sc0)
+
+           if (loc_opt.eq.0) then
+
+             ltyp = 'occ'
+             call pm_localization(rtdb, geom, ltyp, basis,
+     &         g_movecs(ispin), g_sc, g_sc0,
+     &         nocc, nvir, nmo, nbf, natoms,
+     &         dbl_mb(k_eval+(ispin-1)*nbf),
+     &         dbl_mb(k_occ+(ispin-1)*nbf),
+     &         dbl_mb(k_c), dbl_mb(k_sc), int_mb(k_iloc),
+     &         dbl_mb(k_pop), int_mb(k_list), ispin, nspin)
+
+           else if (loc_opt.eq.1) then
+
+             ltyp = 'vir'
+             call pm_localization(rtdb, geom, ltyp, basis,
+     &         g_movecs(ispin), g_sc, g_sc0,
+     &         nocc, nvir, nmo, nbf, natoms,
+     &         dbl_mb(k_eval+(ispin-1)*nbf),
+     &         dbl_mb(k_occ+(ispin-1)*nbf),
+     &         dbl_mb(k_c), dbl_mb(k_sc), int_mb(k_iloc),
+     &         dbl_mb(k_pop), int_mb(k_list), ispin, nspin)
+
+           else if (loc_opt.eq.2) then
+
+             ltyp = 'occ'
+             call pm_localization(rtdb, geom, ltyp, basis,
+     &         g_movecs(ispin), g_sc, g_sc0,
+     &         nocc, nvir, nmo, nbf, natoms,
+     &         dbl_mb(k_eval+(ispin-1)*nbf),
+     &         dbl_mb(k_occ+(ispin-1)*nbf),
+     &         dbl_mb(k_c), dbl_mb(k_sc), int_mb(k_iloc),
+     &         dbl_mb(k_pop), int_mb(k_list), ispin, nspin)
+
+             ltyp = 'vir'
+             call pm_localization(rtdb, geom, ltyp, basis,
+     &         g_movecs(ispin), g_sc, g_sc0,
+     &         nocc, nvir, nmo, nbf, natoms,
+     &         dbl_mb(k_eval+(ispin-1)*nbf),
+     &         dbl_mb(k_occ+(ispin-1)*nbf),
+     &         dbl_mb(k_c), dbl_mb(k_sc), int_mb(k_iloc),
+     &         dbl_mb(k_pop), int_mb(k_list), ispin, nspin)
+
+           else
+             call errquit(pname//': loc_opt out of range',loc_opt,
+     &         UNKNOWN_ERR)
+
+           end if
+
+c          write transformation for this spin to scratch file
+c          (occ-occ transformation only)
+
+           if (loc_opt.eq.0 .or. loc_opt.eq.2) then
+
+             if (.not. ga_create(MT_DBL, nocc, nocc, 'loc:trans',
+     &         nocc, 0, g_t)) call errquit(pname//' pmloc: g_t',
+     &         1, GA_ERR)
+
+             call ga_dgemm('t', 'n', nocc, nocc, nbf,
+     &         1.0d0, g_sc0, g_movecs(ispin), 0.0d0, g_t)
+
+             if (nspin.eq.1) then
+               filename='lmotrans'
+             else if (nspin.eq.2) then
+               filename='lmotrans'//lspin(ispin)
+             else
+               call errquit (
+     &           pname//' pmloc: nspin value not valid',1,
+     &           UNKNOWN_ERR)
+             end if
+
+             call util_file_name(filename,.true.,.true.,lmotrans)
+             if(.not.file_write_ga(lmotrans,g_t)) call errquit
+     &         (pname//' pmloc: could not write lmotrans',1, DISK_ERR)
+
+             if (debug) write (luout,*)
+     &         pname//': pmloc lmotrans written'
+
+             if (.not. ga_destroy(g_t)) call errquit(
+     &         pname//' pmloc: error destroying g_t',1, GA_ERR)
+
+           end if ! save lmotrans for occ MOs
+
+         end do ! ispin
+
+c        deallocate arrays
 
 c        clean up some temp arrays
          if (.not. ga_destroy(g_sc)) call errquit(
-     &      'loc_driver: error destroying g_sc',0, GA_ERR)
-         if (.not. ma_pop_stack(l_c)) call errquit(
-     &      'loc_driver: error MA pop c',0, MA_ERR)
-         if (.not. ma_pop_stack(l_sc)) call errquit(
-     &      'loc_driver: error MA pop sc',0, MA_ERR)
+     &      pname//': error destroying g_sc',0, GA_ERR)
 
-c        calculate the LMO transformation matrix 
-c        from C(dagger,canonical) S C(locorb)
-
-c        first, read the CMOs again -> g_cmo
-
-         call hnd_prp_vec_read(rtdb,geom,basis,nbf,nclosed,nopen,
-     &      nvirt,scftyp,g_cmo,dbl_mb(k_occ),
-     &      dbl_mb(k_eval),nmo)
-
-         if (.not. ga_create(MT_DBL, nclosed(1), nbf, 'loc:temp',
-     &      nbf, 0, g_temp))
-     &      call errquit('loc_driver: temp',0, GA_ERR)
-         call ga_zero(g_temp)
-         call ga_dgemm('t', 'n', nclosed(1), nbf, nbf, 
-     $      1.0d0, g_cmo(1), g_smat, 0.0d0, g_temp)
+         if (.not. ma_chop_stack(l_sc)) call errquit(
+     &      pname//': error MA pop sc',0, MA_ERR)
 
          if (.not. ga_destroy(g_smat)) call errquit(
-     &      'loc_driver: error destroying g_smat',0, GA_ERR)
-         if (.not. ga_create(MT_DBL, nclosed(1), nclosed(1),
-     &      'loc:smat',nbf, 0, g_smat))
-     &      call errquit('loc_driver: smat',0, GA_ERR)
-         call ga_zero(g_smat)
-         call ga_dgemm('n', 'n', nclosed(1), nclosed(1), nbf, 
-     $      1.0d0, g_temp, g_movecs(1), 0.0d0, g_smat)
-
-         if (.not. ga_destroy(g_temp)) call errquit(
-     &      'loc_driver: error destroying g_temp',0, GA_ERR)
-         if (.not. ga_destroy(g_cmo(1))) call errquit(
-     &      'loc_driver: error destroying g_cmo(1)',0, GA_ERR)
-
-c        loc transform is in g_smat. Write to file
-
-         call util_file_name('lmotrans',.true.,.true.,lmotrans)
-         if(.not.file_write_ga(lmotrans,g_smat)) call errquit
-     $      ('loc_driver: could not write lmotrans',0, DISK_ERR)
-
-c        smat not needed anymore
-         if (.not. ga_destroy(g_smat)) call errquit(
-     &     'loc_driver: error destroying g_smat',0, GA_ERR)
+     &     pname//': error destroying g_smat',1, GA_ERR)
+         if (.not. ga_destroy(g_sc0)) call errquit(
+     &     pname//': error destroying g_sc0',1, GA_ERR)
 
 c     =================================================================
 
@@ -349,9 +410,17 @@ c       =================
 c       Boys localization
 c       =================
 
+        if (nspin.gt.1) call
+     &    errquit(pname//': Boys loc. not supported for open shell',
+     &    nspin, INPUT_ERR)
+
+        if (loc_opt.gt.0) call
+     &    errquit(pname//': Boys loc. not supported for virtuals',
+     &    loc_opt, INPUT_ERR)
+
         do i = 1,4
           if (.not. ga_create(MT_DBL, nbf, nbf, 'uc',
-     $       nbf, 0, g_uc(i))) call errquit('loc_driver:uc'
+     $       nbf, 0, g_uc(i))) call errquit(pname//': uc'
      &       ,i,GA_ERR)
           call ga_zero(g_uc(i))
          end do
@@ -365,7 +434,7 @@ c        dipole moment AO matrices -> uc(1) - uc(3)
 
 c        calculate dipole-AO times C (mo-coeffs), store in uc(i)
          if (.not. ga_create(MT_DBL, nbf, nmo, 'sc',
-     $        nbf, 0, g_sc)) call errquit('loc_driver: sc',0, GA_ERR)
+     $        nbf, 0, g_sc)) call errquit(pname//': sc',0, GA_ERR)
          do i = 1, 3
             call ga_dgemm('n', 'n', nbf, nmo, nbf, 
      $           1.0d0, g_uc(i), g_movecs, 0.0d0, g_sc)
@@ -389,16 +458,20 @@ c       store S C in array uc(4)
         if (debug) write(luout,*) 'g_uc(4) done'
 c     
          if (.not. ma_push_get(mt_dbl, 8*nbf, 'sc', l_sc, k_sc))
-     $        call errquit('loc_driver: ma for sc', 0, MA_ERR)
+     $        call errquit(pname//': ma for sc', 0, MA_ERR)
          if (.not. ma_push_get(mt_dbl, 8*nbf, 'c', l_c, k_c))
-     $        call errquit('ma for c', 0, MA_ERR)
+     $     call errquit(pname//': ma for c', 0, MA_ERR)
+
+         if (.not. ma_push_get(mt_int, nmo, 'iloc', l_iloc,
+     &     k_iloc)) call errquit(pname//': loc:iloc', 1, MA_ERR)
 
          if (debug) write(luout,*) 'MA c, sc complete'
 
 c        localize core and occupied orbitals:
 
          do i = 1, nclosed(1)
-            iloc(i) = i
+           int_mb(k_iloc - 1 + i) = i
+c           iloc(i) = i
          end do
          nloc = nclosed(1)
 
@@ -408,13 +481,13 @@ c        The Boys localization maximizes B2.
 c        we can use g_sc as a temp array as it is not further used
 
          if (.not. ga_destroy(g_sc)) call errquit(
-     &      'loc_driver: error destroying g_sc',0, GA_ERR)
+     &      pname//': error destroying g_sc',0, GA_ERR)
          if (.not. ga_create(MT_DBL, nmo, nmo, 'sc',
-     $      nbf, 0, g_sc)) call errquit('loc_driver: sc',0, GA_ERR)
+     $      nbf, 0, g_sc)) call errquit(pname//': sc',0, GA_ERR)
 
          do i = 1,3
            if (.not. ma_push_get(mt_dbl, nmo, 'sc', l_dip(i), k_dip(i)))
-     $        call errquit('loc_driver: ma for dip', i, MA_ERR)
+     $        call errquit(pname//': ma for dip', i, MA_ERR)
          end do
 
          do i = 1,3
@@ -447,20 +520,20 @@ c         end if
 
          do i = 3,1,-1
            if (.not. ma_pop_stack(l_dip(i))) call errquit(
-     &        'loc_driver: error MA pop dip',i, MA_ERR)
+     &        pname//': error MA pop dip',i, MA_ERR)
          end do
 
 c        jochen: comment:
 c        the Boys localization routine was already available
 c        in nwchem
          call localizeFB(basis, dbl_mb(k_c), dbl_mb(k_sc), 
-     $        nloc, iloc, nbf, nmo, g_movecs, g_uc)
+     $        nloc, int_mb(k_iloc), nbf, nmo, g_movecs, g_uc)
 
 c        calculate orbital centroids again and print information
 
          do i = 1,3
            if (.not. ma_push_get(mt_dbl, nmo, 'sc', l_dip(i), k_dip(i)))
-     $        call errquit('loc_driver: ma for dip', i, MA_ERR)
+     $        call errquit(pname//': ma for dip', i, MA_ERR)
          end do
 
          do i = 1,3
@@ -493,28 +566,28 @@ c         end if
 
          do i = 3,1,-1
            if (.not. ma_pop_stack(l_dip(i))) call errquit(
-     &        'loc_driver: error MA pop dip',i, MA_ERR)
+     &        pname//': error MA pop dip',i, MA_ERR)
          end do
 
 c        clean up  temp arrays:
 
          if (.not. ga_destroy(g_sc)) call errquit(
-     &      'loc_driver: error destroying g_sc',0, GA_ERR)
+     &      pname//': error destroying g_sc',0, GA_ERR)
 
          if (.not. ma_pop_stack(l_c)) call errquit(
-     &      'loc_driver: error MA pop c',0, MA_ERR)
+     &      pname//': error MA pop c',0, MA_ERR)
 
          if (.not. ma_pop_stack(l_sc)) call errquit(
-     &      'loc_driver: error MA pop sc',0, MA_ERR)
+     &      pname//': error MA pop sc',0, MA_ERR)
 
          do i = 1, 4
             if (.not. ga_destroy(g_uc(i)))
-     &        call errquit('loc_driver: error destroying uc',i, GA_ERR)
+     &        call errquit(pname//': error destroying uc',i, GA_ERR)
          end do
 
 c        smat not needed anymore
          if (.not. ga_destroy(g_smat)) call errquit(
-     &     'loc_driver: error destroying g_smat',0, GA_ERR)
+     &     pname//': error destroying g_smat',0, GA_ERR)
 
 
 c      ===============================================================
@@ -525,13 +598,11 @@ c        ===================================================
 c        IAO-IBO localization (occupied or virtual orbitals)
 c        ===================================================
 
+         g_smat  = ga_create_atom_blocked(geom, basis, 'loc:smat')
+         call ga_zero(g_smat)
+         call int_1e_ga(basis, basis, g_smat, 'overlap', .false.)
 
-         ispin = 1
-         nocc = nclosed(ispin)
-         nvir = nvirt(ispin)
-
-c        allocate MA array for pairs of MOs. The actual dimensions
-c        needed are less or equal to 2*nbf
+c        allocate memory
 
          if (.not. ma_push_get(mt_dbl, 2*nbf, 'c mo', l_c, k_c))
      &     call errquit(pname//': ma for c', 0, MA_ERR)
@@ -539,49 +610,124 @@ c        needed are less or equal to 2*nbf
          if (.not. ma_push_get(mt_dbl, natoms, 'pop', l_pop, k_pop))
      &     call errquit(pname//': loc:pop', 0, MA_ERR)
 
-         if (.not. ma_push_get(mt_int, natoms, 'list', l_list, k_list))
-     &     call errquit(pname//': loc:list', 0, MA_ERR)
+         if (.not. ma_push_get(mt_int, natoms, 'list', l_list,
+     &     k_list)) call errquit(pname//': loc:list', 0, MA_ERR)
 
-         if (loc_opt.eq.0) then
-           ltyp = 'occ'
-           call ibo_localization(rtdb, geom, ltyp, basis,
-     &       g_movecs(ispin),nocc,nvir, nmo, nbf, natoms,
-     &       dbl_mb(k_eval+(ispin-1)*nbf),
-     &       dbl_mb(k_occ+(ispin-1)*nbf),
-     &       dbl_mb(k_c),
-     &       dbl_mb(k_pop), int_mb(k_list))
+         if (.not. ga_create(MT_DBL, nbf, nmo, 'loc:sc0',
+     &     nbf, 0, g_sc0)) call errquit(pname//' ibo: sc0',0, GA_ERR)
 
-         else if (loc_opt.eq.1) then
-           ltyp = 'vir'
-           call ibo_localization(rtdb, geom, ltyp, basis,
-     &       g_movecs(ispin),nocc,nvir, nmo, nbf, natoms,
-     &       dbl_mb(k_eval+(ispin-1)*nbf),
-     &       dbl_mb(k_occ+(ispin-1)*nbf),
-     &       dbl_mb(k_c),
-     &       dbl_mb(k_pop), int_mb(k_list))
+         do ispin = 1,nspin
 
-         else if(loc_opt.eq.2) then
-           ltyp = 'occ'
-           call ibo_localization(rtdb, geom, ltyp, basis,
-     &       g_movecs(ispin),nocc,nvir, nmo, nbf, natoms,
-     &       dbl_mb(k_eval+(ispin-1)*nbf),
-     &       dbl_mb(k_occ+(ispin-1)*nbf),
-     &       dbl_mb(k_c),
-     &       dbl_mb(k_pop), int_mb(k_list))
+           if (nspin.eq.1) then
+             nocc = nclosed(ispin)
+           else if (nspin.eq.2) then
+             nocc = nopen(ispin)
+           else
+             call errquit(pname//': nspin out of order',
+     &         nspin, UNKNOWN_ERR)
+           end if
+           nvir = nvirt(ispin)
 
-           ltyp = 'vir'
-           call ibo_localization(rtdb, geom, ltyp, basis,
-     &       g_movecs(ispin),nocc,nvir, nmo, nbf, natoms,
-     &       dbl_mb(k_eval+(ispin-1)*nbf),
-     &       dbl_mb(k_occ+(ispin-1)*nbf),
-     &       dbl_mb(k_c),
-     &       dbl_mb(k_pop), int_mb(k_list))
+           if (nspin.gt.1 .and. master) then
+             write(luout,"(/1x,6('=')/1x,'Spin ',i1/1x,6('='))") ispin
+           end if
 
-         else
-           call errquit(pname//': loc_opt out of range',loc_opt,
+           if (debug) write(luout,*) pname//': ispin,nocc,nvir,nmo',
+     &       ispin,nocc,nvir,nmo
+
+           if (nocc+nvir.ne.nmo) call errquit(pname//
+     &       ': nocc+nvir.ne.nmo. Non-aufbau config?',nocc+nvir,
      &       UNKNOWN_ERR)
 
-         end if ! loc_opt
+c          calculate SC with the original MOs, so we can generate
+c          the localization transformation later for this spin
+
+           call ga_dgemm('n', 'n', nbf, nmo, nbf,
+     $       1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc0)
+
+           if (loc_opt.eq.0) then
+             ltyp = 'occ'
+             call ibo_localization(rtdb, geom, ltyp, basis,
+     &         g_movecs(ispin),nocc,nvir, nmo, nbf, natoms,
+     &         dbl_mb(k_eval+(ispin-1)*nbf),
+     &         dbl_mb(k_occ+(ispin-1)*nbf),
+     &         dbl_mb(k_c),
+     &         dbl_mb(k_pop), int_mb(k_list), ispin, nspin)
+
+           else if (loc_opt.eq.1) then
+             ltyp = 'vir'
+             call ibo_localization(rtdb, geom, ltyp, basis,
+     &         g_movecs(ispin),nocc,nvir, nmo, nbf, natoms,
+     &         dbl_mb(k_eval+(ispin-1)*nbf),
+     &         dbl_mb(k_occ+(ispin-1)*nbf),
+     &         dbl_mb(k_c),
+     &         dbl_mb(k_pop), int_mb(k_list), ispin, nspin)
+
+           else if(loc_opt.eq.2) then
+             ltyp = 'occ'
+             call ibo_localization(rtdb, geom, ltyp, basis,
+     &         g_movecs(ispin),nocc,nvir, nmo, nbf, natoms,
+     &         dbl_mb(k_eval+(ispin-1)*nbf),
+     &         dbl_mb(k_occ+(ispin-1)*nbf),
+     &         dbl_mb(k_c),
+     &         dbl_mb(k_pop), int_mb(k_list), ispin, nspin)
+
+             ltyp = 'vir'
+             call ibo_localization(rtdb, geom, ltyp, basis,
+     &         g_movecs(ispin),nocc,nvir, nmo, nbf, natoms,
+     &         dbl_mb(k_eval+(ispin-1)*nbf),
+     &         dbl_mb(k_occ+(ispin-1)*nbf),
+     &         dbl_mb(k_c),
+     &         dbl_mb(k_pop), int_mb(k_list), ispin, nspin)
+
+           else
+             call errquit(pname//': loc_opt out of range',loc_opt,
+     &         UNKNOWN_ERR)
+
+           end if ! loc_opt
+
+           if (debug) write (luout,*)
+     &       pname//': back from ibo_localization'
+
+c          write transformation for this spin to scratch file
+c          (occ-occ transformation only)
+
+           if (loc_opt.eq.0 .or. loc_opt.eq.2) then
+
+             if (.not. ga_create(MT_DBL, nocc, nocc, 'loc:trans',
+     &         nocc, 0, g_t)) call errquit(pname//' ibo: g_t',1, GA_ERR)
+
+             call ga_dgemm('t', 'n', nocc, nocc, nbf,
+     &         1.0d0, g_sc0, g_movecs(ispin), 0.0d0, g_t)
+
+             if (nspin.eq.1) then
+               filename='lmotrans'
+             else if (nspin.eq.2) then
+               filename='lmotrans'//lspin(ispin)
+             else
+               call errquit (
+     &           pname//' ibo: nspin value not valid',1,
+     &           UNKNOWN_ERR)
+             end if
+
+             call util_file_name(filename,.true.,.true.,lmotrans)
+             if(.not.file_write_ga(lmotrans,g_t)) call errquit
+     &         (pname//' ibo: could not write lmotrans',1, DISK_ERR)
+
+             if (debug) write (luout,*)
+     &         pname//': ibo lmotrans written'
+
+             if (.not. ga_destroy(g_t)) call errquit(
+     &         pname//' ibo: error destroying g_t',1, GA_ERR)
+
+           end if ! save lmotrans for occ MOs
+
+         end do ! ispin
+
+         if (.not. ga_destroy(g_smat)) call errquit(
+     &     pname//' ibo: error destroying g_smat',1, GA_ERR)
+         if (.not. ga_destroy(g_sc0)) call errquit(
+     &     pname//' ibo: error destroying g_sc0',1, GA_ERR)
 
        end if ! loctype
 
@@ -602,11 +748,16 @@ c     clean up
 c     --------
 
 
-      if (.not.ga_destroy(g_movecs(1))) call 
-     &    errquit('loc_driver: ga_destroy failed g_movecs',0,GA_ERR)
+      if (.not.ga_destroy(g_movecs(1))) call
+     &  errquit(pname//': ga_destroy failed g_movecs',0,GA_ERR)
+
+      if (nspin.eq.2) then
+        if (.not.ga_destroy(g_movecs(2))) call
+     &    errquit(pname//': ga_destroy failed g_movecs-2',0,GA_ERR)
+      end if
 
       if (.not.ma_chop_stack(l_occ)) call
-     &   errquit('loc_driver: ma_chop_stack failed k_occ',l_occ,MA_ERR)
+     &   errquit(pname//': ma_chop_stack failed k_occ',l_occ,MA_ERR)
 
       call schwarz_tidy()
       call int_terminate()
diff --git a/src/property/pm_localization.F b/src/property/pm_localization.F
new file mode 100644
index 0000000000..04d24fc9c8
--- /dev/null
+++ b/src/property/pm_localization.F
@@ -0,0 +1,256 @@
+
+      subroutine pm_localization(rtdb, geom, ltyp, basis, g_c,
+     &  g_sc, g_sc0,
+     &  nocc, nvir, nmo, nbf, natoms, eval, occ, c, sc, iloc, pop, list,
+     &  ispin,nspin)
+
+c     =================================================================
+c     set up Pipek-Mezey localization
+
+c     g_c, g_sc, g_sc0 and arrays occ and eval are for the MOs of a
+c     given spin (alpha or beta)
+
+c     The localization routine called from here is in
+c     src/ddscf/localize.F
+c     The PM localization code was already available there, but is
+c     now interfaced more cleanly with the property code, and we added
+c     the LMO sorting, support for spin-unrestricted SCF
+
+c     =================================================================
+
+      implicit none
+
+#include "errquit.fh"
+#include "mafdecls.fh"
+#include "global.fh"
+#include "msgids.fh"
+#include "geom.fh"
+#include "rtdb.fh"
+#include "bas.fh"
+#include "util.fh"
+#include "stdio.fh"
+#include "apiP.fh"
+#include "prop.fh"
+#include "bgj.fh"
+
+
+c     subroutine arguments:
+
+      integer rtdb, geom, basis
+      character*(3) ltyp
+      integer g_c, g_sc, g_sc0
+      integer nocc, nvir, nmo, nbf, natoms
+      double precision eval(nbf), occ(nbf), c(nbf,2), sc(nbf,2)
+      double precision pop(natoms)
+      integer list(natoms)
+      integer iloc(nmo)
+      integer ispin, nspin
+
+c     local GA handles:
+
+      integer g_t
+
+c     local variables:
+
+      logical master, debug
+      integer dbg, info
+
+      integer ncore, nloc
+
+      integer s, ss, nlist, a, i, t, tt, u, bflo, bfhi
+
+      double precision tmp, qas
+
+      double precision small
+      parameter (small=1d-8)
+
+      double precision minval, swap
+c      integer l_val, k_val
+
+c$$$      logical int_normalize
+c$$$      external int_normalize
+c$$$
+c$$$      integer ga_create_atom_blocked
+c$$$      external ga_create_atom_blocked
+
+      character*(15) pname
+
+c     =================================================================
+
+      pname = 'pm_localization'
+
+      dbg = 0
+      master =  ga_nodeid().eq.0
+      debug = (dbg>0) .and. master ! .true. during development
+
+      if (ltyp.ne.'occ' .and. ltyp.ne.'vir')  call errquit
+     &     (pname//': loc. type unknown', 0, BASIS_ERR)
+
+      if(debug) then
+        if (ltyp.eq.'occ') write (luout,*)
+     &       'entering occupied PM localization'
+        if (ltyp.eq.'vir') write (luout,*)
+     &    'entering virtual PM localization'
+      end if
+
+      if (.not. geom_num_core(rtdb, geom, 'ddscf', ncore)) ncore = 0
+
+      if (debug) write (luout,*) 'ncore = ',ncore
+
+      if (ltyp.eq.'occ') then
+
+c       localize the occupied MOs
+        do i = 1, nocc
+          iloc(i) = i
+        end do
+        nloc = nocc
+
+        call localizePM(basis, c, sc,
+     &    nloc, iloc, nbf, nmo, g_c, g_sc)
+
+
+      else if (ltyp.eq.'vir') then
+
+        do i = nocc+1, nmo
+          iloc(i-nocc) = i
+        end do
+        nloc = nmo - nocc
+
+        if(nloc.ne.nvir) call errquit(
+     &    pname//': error nloc.ne.nvir',
+     &    nloc-nvir, UNKNOWN_ERR)
+
+        call localizePM(basis, c, sc,
+     &    nloc, iloc, nbf, nmo, g_c, g_sc)
+
+
+      end if ! ltyp?
+
+c     calculate the localization transform
+
+      if (.not. ga_create(MT_DBL, nmo, nmo, 'loc:trans',
+     &  nloc, 0, g_t)) call errquit(pname//': g_t',1, GA_ERR)
+
+      call ga_dgemm('t', 'n', nmo, nmo, nbf,
+     &  1.0d0, g_sc0, g_c, 0.0d0, g_t)
+
+c     transform MO energies, then sort the localized MOs. We assume that
+c     the Fock matrix was diagonal in the basis of input MOs.
+
+      if (ga_nodeid().eq.0) then
+
+        do tt = 1,nloc
+          t = iloc(tt)
+          call ga_get(g_t, 1, nloc, t, t, c(1,1), 1)
+          tmp = 0.0d0
+          do ss = 1,nloc
+            s = iloc(ss)
+            tmp = tmp + eval(s) * c(s,1)**2
+          end do ! s
+          c(t,2) = tmp ! transformed MO energies
+        end do ! t
+        do ss = 1,nloc
+          s = iloc(ss)
+          eval(s) = c(s,2)
+        end do
+
+c       write(6,*) 'transformed the MO energies'
+c       write(6,*) (eval(t), t = 1,nloc)
+
+        do ss = 1, nloc -1
+          s = iloc(ss)
+          minval = eval(s)
+c         find lowest eval(u) below eval(s)
+          u = 0
+          do tt = ss+1, nloc
+            t = iloc(tt)
+            if (eval(t).lt.minval) then
+              u = t
+              minval = eval(t)
+            end if
+          end do
+c         if u > 0 we swap s and t
+          if (u.ne.0) then
+c           swap orbital energies
+            swap = eval(s)
+            eval(s) = eval(u)
+            eval(u) = swap
+c           swap LMOs
+            call ga_get(g_c, 1, nbf, s,   s, c(1,1), 1)
+            call ga_get(g_c, 1, nbf, u,   u, c(1,2), 1)
+            call ga_put(g_c, 1, nbf, s,   s, c(1,2), 1)
+            call ga_put(g_c, 1, nbf, u,   u, c(1,1), 1)
+c           swap corresponding SC columns
+            call ga_get(g_sc, 1, nbf, s,  s, c(1,1), 1)
+            call ga_get(g_sc, 1, nbf, u,  u, c(1,2), 1)
+            call ga_put(g_sc, 1, nbf, s,  s, c(1,2), 1)
+            call ga_put(g_sc, 1, nbf, u,  u, c(1,1), 1)
+c           swap columns of LMO transformation
+            call ga_get(g_t, 1, nloc, s,  s, c(1,1), 1)
+            call ga_get(g_t, 1, nloc, u,  u, c(1,2), 1)
+            call ga_put(g_t, 1, nloc, s,  s, c(1,2), 1)
+            call ga_put(g_t, 1, nloc, u,  u, c(1,1), 1)
+          end if
+        end do ! ss
+
+      end if ! ga_nodeid.eq.0
+
+      call ga_sync
+
+      if (.not. ga_destroy(g_t)) call errquit(
+     &  pname//': error destroying g_t',1, GA_ERR)
+
+c     Analyze localization of each mo:
+c     per lmo, a list of atomic populations is printed
+c     in decreasing magnitude, with the populations in parentheses.
+
+      if (ga_nodeid() .eq. 0) then
+         write(luout,*)
+         do ss = 1, nloc
+            s = iloc(ss)
+            call ga_get(g_c,  1, nbf, s, s, c(1,1), 1)
+            call ga_get(g_sc, 1, nbf, s, s,sc(1,1), 1)
+            nlist = 0
+            do a = 1, natoms
+               if (.not. bas_ce2bfr(basis, a, bflo, bfhi))
+     &              call errquit(pname//': basis ', 0,
+     &       BASIS_ERR)
+               qas  = 0.0d0
+               do u = bflo, bfhi
+                  qas  = qas  + c(u,1)*sc(u,1)
+               end do
+               if (abs(qas) .gt. 0.01d0) then
+                  nlist = nlist + 1
+                  list(nlist) = a
+                  pop(nlist) = qas
+               end if
+            end do
+            do u = 1, nlist
+               do t = 1, u-1
+                  if (abs(pop(t)).lt.abs(pop(u))) then
+                     tmp = pop(u)
+                     pop(u) = pop(t)
+                     pop(t) = tmp
+                     tt = list(u)
+                     list(u) = list(t)
+                     list(t) = tt
+                  end if
+               end do
+            end do
+
+            write(luout,9002) s, eval(s),
+     &        occ(s),(list(a), pop(a), a=1,nlist)
+ 9002       format(i5, 1x, f14.6,1x, f5.3, 1x,100(2x,i4,'(',f5.2,')'))
+          end do
+          write(luout,*)
+         call util_flush(6)
+      end if
+c
+      call ga_sync
+
+      return
+
+      end
+
+
+

From bb6baa687b19d5e830b50111d0364392d4be00ae Mon Sep 17 00:00:00 2001
From: Jochen Autschbach <jochena@buffalo.edu>
Date: Wed, 27 Dec 2023 15:59:03 -0500
Subject: [PATCH 193/407] added a new testjob for spin-unrestricted IBO loc.
 and modified where and from where lmotrans files are stored.

---
 QA/doafewqmtests.mpi                          |    1 +
 QA/tests/localize-ibo-allyl/dplot.nw          |  553 +++++
 .../localize-ibo-allyl/localize-ibo-allyl.nw  |   33 +
 .../localize-ibo-allyl/localize-ibo-allyl.out | 1985 +++++++++++++++++
 src/property/aor_r1_beta_anl.F                |    2 +-
 src/property/ibo_localization.F               |   14 -
 src/property/localization_driver.F            |   16 +-
 src/property/pm_localization.F                |   10 -
 8 files changed, 2582 insertions(+), 32 deletions(-)
 create mode 100644 QA/tests/localize-ibo-allyl/dplot.nw
 create mode 100644 QA/tests/localize-ibo-allyl/localize-ibo-allyl.nw
 create mode 100644 QA/tests/localize-ibo-allyl/localize-ibo-allyl.out

diff --git a/QA/doafewqmtests.mpi b/QA/doafewqmtests.mpi
index 497a05181a..28408f28d0 100755
--- a/QA/doafewqmtests.mpi
+++ b/QA/doafewqmtests.mpi
@@ -57,6 +57,7 @@ fi
 #
 #--- localization tests
 ./runtests.mpi.unix procs $np localize-ibo-aa
+./runtests.mpi.unix procs $np localize-ibo-allyl
 #
 #--- relativity tests
 ./runtests.mpi.unix procs $np x2c-h2se
diff --git a/QA/tests/localize-ibo-allyl/dplot.nw b/QA/tests/localize-ibo-allyl/dplot.nw
new file mode 100644
index 0000000000..48eb9c66a5
--- /dev/null
+++ b/QA/tests/localize-ibo-allyl/dplot.nw
@@ -0,0 +1,553 @@
+start testjob
+
+title "allylic_radical IBO localization"
+
+geometry units angstrom
+C         -0.25784636     1.21851111     0.00000000
+H         -1.34417006     1.24248062     0.00000000
+H          0.25678777     2.17304362     0.00000000
+C          0.43614025     0.01428420     0.00000000
+H          1.52527261     0.06222464     0.00000000
+C         -0.14953749    -1.24624893     0.00000000
+H         -1.22943924    -1.36577805     0.00000000
+H          0.44767502    -2.15141880     0.00000000
+end
+
+basis "ao basis"
+  * library 6-31G*
+end
+
+basis "iao basis"
+   * library STO-6G
+ end
+
+dft
+  xc b3lyp
+  mult 2
+end
+
+property
+localization ibo 2
+end
+
+#task dft property
+
+dplot
+vectors locorb.movecs
+limitxyz
+-5.34417006 5.52527261 50
+-6.1514188 6.17304362 50
+-4.0 4.0 50
+gaussian
+spin alpha
+orbitals view;1;1
+output allyl_radical-alpha-00001.cube
+end
+task dplot
+
+dplot
+vectors locorb.movecs
+limitxyz
+-5.34417006 5.52527261 50
+-6.1514188 6.17304362 50
+-4.0 4.0 50
+gaussian
+spin alpha
+orbitals view;1;2
+output allyl_radical-alpha-00002.cube
+end
+task dplot
+
+dplot
+vectors locorb.movecs
+limitxyz
+-5.34417006 5.52527261 50
+-6.1514188 6.17304362 50
+-4.0 4.0 50
+gaussian
+spin alpha
+orbitals view;1;3
+output allyl_radical-alpha-00003.cube
+end
+task dplot
+
+dplot
+vectors locorb.movecs
+limitxyz
+-5.34417006 5.52527261 50
+-6.1514188 6.17304362 50
+-4.0 4.0 50
+gaussian
+spin alpha
+orbitals view;1;4
+output allyl_radical-alpha-00004.cube
+end
+task dplot
+
+dplot
+vectors locorb.movecs
+limitxyz
+-5.34417006 5.52527261 50
+-6.1514188 6.17304362 50
+-4.0 4.0 50
+gaussian
+spin alpha
+orbitals view;1;5
+output allyl_radical-alpha-00005.cube
+end
+task dplot
+
+dplot
+vectors locorb.movecs
+limitxyz
+-5.34417006 5.52527261 50
+-6.1514188 6.17304362 50
+-4.0 4.0 50
+gaussian
+spin alpha
+orbitals view;1;6
+output allyl_radical-alpha-00006.cube
+end
+task dplot
+
+dplot
+vectors locorb.movecs
+limitxyz
+-5.34417006 5.52527261 50
+-6.1514188 6.17304362 50
+-4.0 4.0 50
+gaussian
+spin alpha
+orbitals view;1;7
+output allyl_radical-alpha-00007.cube
+end
+task dplot
+
+dplot
+vectors locorb.movecs
+limitxyz
+-5.34417006 5.52527261 50
+-6.1514188 6.17304362 50
+-4.0 4.0 50
+gaussian
+spin alpha
+orbitals view;1;8
+output allyl_radical-alpha-00008.cube
+end
+task dplot
+
+dplot
+vectors locorb.movecs
+limitxyz
+-5.34417006 5.52527261 50
+-6.1514188 6.17304362 50
+-4.0 4.0 50
+gaussian
+spin alpha
+orbitals view;1;9
+output allyl_radical-alpha-00009.cube
+end
+task dplot
+
+dplot
+vectors locorb.movecs
+limitxyz
+-5.34417006 5.52527261 50
+-6.1514188 6.17304362 50
+-4.0 4.0 50
+gaussian
+spin alpha
+orbitals view;1;10
+output allyl_radical-alpha-00010.cube
+end
+task dplot
+
+dplot
+vectors locorb.movecs
+limitxyz
+-5.34417006 5.52527261 50
+-6.1514188 6.17304362 50
+-4.0 4.0 50
+gaussian
+spin alpha
+orbitals view;1;11
+output allyl_radical-alpha-00011.cube
+end
+task dplot
+
+dplot
+vectors locorb.movecs
+limitxyz
+-5.34417006 5.52527261 50
+-6.1514188 6.17304362 50
+-4.0 4.0 50
+gaussian
+spin alpha
+orbitals view;1;12
+output allyl_radical-alpha-00012.cube
+end
+task dplot
+
+dplot
+vectors locorb.movecs
+limitxyz
+-5.34417006 5.52527261 50
+-6.1514188 6.17304362 50
+-4.0 4.0 50
+gaussian
+spin alpha
+orbitals view;1;13
+output allyl_radical-alpha-00013.cube
+end
+task dplot
+
+dplot
+vectors locorb.movecs
+limitxyz
+-5.34417006 5.52527261 50
+-6.1514188 6.17304362 50
+-4.0 4.0 50
+gaussian
+spin alpha
+orbitals view;1;14
+output allyl_radical-alpha-00014.cube
+end
+task dplot
+
+dplot
+vectors locorb.movecs
+limitxyz
+-5.34417006 5.52527261 50
+-6.1514188 6.17304362 50
+-4.0 4.0 50
+gaussian
+spin alpha
+orbitals view;1;15
+output allyl_radical-alpha-00015.cube
+end
+task dplot
+
+dplot
+vectors locorb.movecs
+limitxyz
+-5.34417006 5.52527261 50
+-6.1514188 6.17304362 50
+-4.0 4.0 50
+gaussian
+spin alpha
+orbitals view;1;16
+output allyl_radical-alpha-00016.cube
+end
+task dplot
+
+dplot
+vectors locorb.movecs
+limitxyz
+-5.34417006 5.52527261 50
+-6.1514188 6.17304362 50
+-4.0 4.0 50
+gaussian
+spin alpha
+orbitals view;1;17
+output allyl_radical-alpha-00017.cube
+end
+task dplot
+
+dplot
+vectors locorb.movecs
+limitxyz
+-5.34417006 5.52527261 50
+-6.1514188 6.17304362 50
+-4.0 4.0 50
+gaussian
+spin alpha
+orbitals view;1;18
+output allyl_radical-alpha-00018.cube
+end
+task dplot
+
+dplot
+vectors locorb.movecs
+limitxyz
+-5.34417006 5.52527261 50
+-6.1514188 6.17304362 50
+-4.0 4.0 50
+gaussian
+spin alpha
+orbitals view;1;19
+output allyl_radical-alpha-00019.cube
+end
+task dplot
+
+dplot
+vectors locorb.movecs
+limitxyz
+-5.34417006 5.52527261 50
+-6.1514188 6.17304362 50
+-4.0 4.0 50
+gaussian
+spin alpha
+orbitals view;1;20
+output allyl_radical-alpha-00020.cube
+end
+task dplot
+
+dplot
+vectors locorb.movecs
+limitxyz
+-5.34417006 5.52527261 50
+-6.1514188 6.17304362 50
+-4.0 4.0 50
+gaussian
+spin beta
+orbitals view;1;1
+output allyl_radical-beta-00001.cube
+end
+task dplot
+
+dplot
+vectors locorb.movecs
+limitxyz
+-5.34417006 5.52527261 50
+-6.1514188 6.17304362 50
+-4.0 4.0 50
+gaussian
+spin beta
+orbitals view;1;2
+output allyl_radical-beta-00002.cube
+end
+task dplot
+
+dplot
+vectors locorb.movecs
+limitxyz
+-5.34417006 5.52527261 50
+-6.1514188 6.17304362 50
+-4.0 4.0 50
+gaussian
+spin beta
+orbitals view;1;3
+output allyl_radical-beta-00003.cube
+end
+task dplot
+
+dplot
+vectors locorb.movecs
+limitxyz
+-5.34417006 5.52527261 50
+-6.1514188 6.17304362 50
+-4.0 4.0 50
+gaussian
+spin beta
+orbitals view;1;4
+output allyl_radical-beta-00004.cube
+end
+task dplot
+
+dplot
+vectors locorb.movecs
+limitxyz
+-5.34417006 5.52527261 50
+-6.1514188 6.17304362 50
+-4.0 4.0 50
+gaussian
+spin beta
+orbitals view;1;5
+output allyl_radical-beta-00005.cube
+end
+task dplot
+
+dplot
+vectors locorb.movecs
+limitxyz
+-5.34417006 5.52527261 50
+-6.1514188 6.17304362 50
+-4.0 4.0 50
+gaussian
+spin beta
+orbitals view;1;6
+output allyl_radical-beta-00006.cube
+end
+task dplot
+
+dplot
+vectors locorb.movecs
+limitxyz
+-5.34417006 5.52527261 50
+-6.1514188 6.17304362 50
+-4.0 4.0 50
+gaussian
+spin beta
+orbitals view;1;7
+output allyl_radical-beta-00007.cube
+end
+task dplot
+
+dplot
+vectors locorb.movecs
+limitxyz
+-5.34417006 5.52527261 50
+-6.1514188 6.17304362 50
+-4.0 4.0 50
+gaussian
+spin beta
+orbitals view;1;8
+output allyl_radical-beta-00008.cube
+end
+task dplot
+
+dplot
+vectors locorb.movecs
+limitxyz
+-5.34417006 5.52527261 50
+-6.1514188 6.17304362 50
+-4.0 4.0 50
+gaussian
+spin beta
+orbitals view;1;9
+output allyl_radical-beta-00009.cube
+end
+task dplot
+
+dplot
+vectors locorb.movecs
+limitxyz
+-5.34417006 5.52527261 50
+-6.1514188 6.17304362 50
+-4.0 4.0 50
+gaussian
+spin beta
+orbitals view;1;10
+output allyl_radical-beta-00010.cube
+end
+task dplot
+
+dplot
+vectors locorb.movecs
+limitxyz
+-5.34417006 5.52527261 50
+-6.1514188 6.17304362 50
+-4.0 4.0 50
+gaussian
+spin beta
+orbitals view;1;11
+output allyl_radical-beta-00011.cube
+end
+task dplot
+
+dplot
+vectors locorb.movecs
+limitxyz
+-5.34417006 5.52527261 50
+-6.1514188 6.17304362 50
+-4.0 4.0 50
+gaussian
+spin beta
+orbitals view;1;12
+output allyl_radical-beta-00012.cube
+end
+task dplot
+
+dplot
+vectors locorb.movecs
+limitxyz
+-5.34417006 5.52527261 50
+-6.1514188 6.17304362 50
+-4.0 4.0 50
+gaussian
+spin beta
+orbitals view;1;13
+output allyl_radical-beta-00013.cube
+end
+task dplot
+
+dplot
+vectors locorb.movecs
+limitxyz
+-5.34417006 5.52527261 50
+-6.1514188 6.17304362 50
+-4.0 4.0 50
+gaussian
+spin beta
+orbitals view;1;14
+output allyl_radical-beta-00014.cube
+end
+task dplot
+
+dplot
+vectors locorb.movecs
+limitxyz
+-5.34417006 5.52527261 50
+-6.1514188 6.17304362 50
+-4.0 4.0 50
+gaussian
+spin beta
+orbitals view;1;15
+output allyl_radical-beta-00015.cube
+end
+task dplot
+
+dplot
+vectors locorb.movecs
+limitxyz
+-5.34417006 5.52527261 50
+-6.1514188 6.17304362 50
+-4.0 4.0 50
+gaussian
+spin beta
+orbitals view;1;16
+output allyl_radical-beta-00016.cube
+end
+task dplot
+
+dplot
+vectors locorb.movecs
+limitxyz
+-5.34417006 5.52527261 50
+-6.1514188 6.17304362 50
+-4.0 4.0 50
+gaussian
+spin beta
+orbitals view;1;17
+output allyl_radical-beta-00017.cube
+end
+task dplot
+
+dplot
+vectors locorb.movecs
+limitxyz
+-5.34417006 5.52527261 50
+-6.1514188 6.17304362 50
+-4.0 4.0 50
+gaussian
+spin beta
+orbitals view;1;18
+output allyl_radical-beta-00018.cube
+end
+task dplot
+
+dplot
+vectors locorb.movecs
+limitxyz
+-5.34417006 5.52527261 50
+-6.1514188 6.17304362 50
+-4.0 4.0 50
+gaussian
+spin beta
+orbitals view;1;19
+output allyl_radical-beta-00019.cube
+end
+task dplot
+
+dplot
+vectors locorb.movecs
+limitxyz
+-5.34417006 5.52527261 50
+-6.1514188 6.17304362 50
+-4.0 4.0 50
+gaussian
+spin beta
+orbitals view;1;20
+output allyl_radical-beta-00020.cube
+end
+task dplot
diff --git a/QA/tests/localize-ibo-allyl/localize-ibo-allyl.nw b/QA/tests/localize-ibo-allyl/localize-ibo-allyl.nw
new file mode 100644
index 0000000000..26f08b90e7
--- /dev/null
+++ b/QA/tests/localize-ibo-allyl/localize-ibo-allyl.nw
@@ -0,0 +1,33 @@
+start testjob
+
+title "allylic_radical IBO localization"
+
+geometry units angstrom
+C         -0.25784636     1.21851111     0.00000000
+H         -1.34417006     1.24248062     0.00000000
+H          0.25678777     2.17304362     0.00000000
+C          0.43614025     0.01428420     0.00000000
+H          1.52527261     0.06222464     0.00000000
+C         -0.14953749    -1.24624893     0.00000000
+H         -1.22943924    -1.36577805     0.00000000
+H          0.44767502    -2.15141880     0.00000000
+end
+
+basis "ao basis"
+  * library 6-31G*
+end
+
+basis "iao basis"
+   * library STO-6G
+ end
+
+dft
+  xc b3lyp
+  mult 2
+end
+
+property
+localization ibo 2
+end
+
+task dft property
diff --git a/QA/tests/localize-ibo-allyl/localize-ibo-allyl.out b/QA/tests/localize-ibo-allyl/localize-ibo-allyl.out
new file mode 100644
index 0000000000..6f2442a105
--- /dev/null
+++ b/QA/tests/localize-ibo-allyl/localize-ibo-allyl.out
@@ -0,0 +1,1985 @@
+running on 6 processors
+ argument  1 = allyl_radical.nw
+                                         
+                                         
+ 
+ 
+             Northwest Computational Chemistry Package (NWChem) 7.2.1
+             --------------------------------------------------------
+ 
+ 
+                    Environmental Molecular Sciences Laboratory
+                       Pacific Northwest National Laboratory
+                                Richland, WA 99352
+ 
+                              Copyright (c) 1994-2022
+                       Pacific Northwest National Laboratory
+                            Battelle Memorial Institute
+ 
+             NWChem is an open-source computational chemistry package
+                        distributed under the terms of the
+                      Educational Community License (ECL) 2.0
+             A copy of the license is included with this distribution
+                              in the LICENSE.TXT file
+ 
+                                  ACKNOWLEDGMENT
+                                  --------------
+
+            This software and its documentation were developed at the
+            EMSL at Pacific Northwest National Laboratory, a multiprogram
+            national laboratory, operated for the U.S. Department of Energy
+            by Battelle under Contract Number DE-AC05-76RL01830. Support
+            for this work was provided by the Department of Energy Office
+            of Biological and Environmental Research, Office of Basic
+            Energy Sciences, and the Office of Advanced Scientific Computing.
+
+
+           Job information
+           ---------------
+
+    hostname        = ja04
+    program         = /home/workspace/jochena/nwchem/loc-unr-pr/bin/LINUX64/nwchem
+    date            = Wed Dec 27 15:42:46 2023
+
+    compiled        = Wed_Dec_27_15:35:48_2023
+    source          = /home/workspace/jochena/nwchem/loc-unr-pr
+    nwchem branch   = 7.2.1
+    nwchem revision = nwchem_on_git-5262-g4cee1d3a03
+    ga revision     = 5.8.0
+    use scalapack   = F
+    input           = allyl_radical.nw
+    prefix          = testjob.
+    data base       = ./testjob.db
+    status          = startup
+    nproc           =        5
+    time left       =     -1s
+
+
+
+           Memory information
+           ------------------
+
+    heap     =     26214400 doubles =      200.0 Mbytes
+    stack    =     26214397 doubles =      200.0 Mbytes
+    global   =     52428800 doubles =      400.0 Mbytes (distinct from heap & stack)
+    total    =    104857597 doubles =      800.0 Mbytes
+    verify   = yes
+    hardfail = no 
+
+
+           Directory information
+           ---------------------
+ 
+  0 permanent = .
+  0 scratch   = /tmp
+ 
+ 
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+                         allylic_radical IBO localization
+                         --------------------------------
+
+ Scaling coordinates for geometry "geometry" by  1.889725989
+ (inverse scale =  0.529177249)
+
+ C2V symmetry detected
+
+          ------
+          auto-z
+          ------
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+ 
+                             Geometry "geometry" -> ""
+                             -------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 C                    6.0000     1.23356930     0.00000000    -0.19643284
+    2 H                    1.0000     1.30539041     0.00000000    -1.28059891
+    3 H                    1.0000     2.16433665     0.00000000     0.36003805
+    4 C                    6.0000     0.00000000     0.00000000     0.44401841
+    5 H                    1.0000     0.00000000     0.00000000     1.53420536
+    6 C                    6.0000    -1.23356930     0.00000000    -0.19643284
+    7 H                    1.0000    -1.30539041     0.00000000    -1.28059891
+    8 H                    1.0000    -2.16433665     0.00000000     0.36003805
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      C                 12.000000
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)      64.6894447651
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+    -0.0000000000     0.0000000000    -0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             C2v       
+ Group number             16
+ Group order               4
+ No. of unique centers     5
+ 
+      Symmetry unique atoms
+ 
+     1    2    3    4    5
+ 
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value
+      ----------- --------  ----- ----- ----- ----- ----- ----------
+    1 Stretch                  1     2                       1.08654
+    2 Stretch                  1     3                       1.08443
+    3 Stretch                  1     4                       1.38992
+    4 Stretch                  4     5                       1.09019
+    5 Stretch                  4     6                       1.38992
+    6 Stretch                  6     7                       1.08654
+    7 Stretch                  6     8                       1.08443
+    8 Bend                     1     4     5               117.43768
+    9 Bend                     1     4     6               125.12463
+   10 Bend                     2     1     3               117.08357
+   11 Bend                     2     1     4               121.22773
+   12 Bend                     3     1     4               121.68870
+   13 Bend                     4     6     7               121.22773
+   14 Bend                     4     6     8               121.68870
+   15 Bend                     5     4     6               117.43768
+   16 Bend                     7     6     8               117.08357
+   17 Torsion                  1     4     6     7           0.00000
+   18 Torsion                  1     4     6     8         180.00000
+   19 Torsion                  2     1     4     5         180.00000
+   20 Torsion                  2     1     4     6           0.00000
+   21 Torsion                  3     1     4     5           0.00000
+   22 Torsion                  3     1     4     6         180.00000
+   23 Torsion                  5     4     6     7         180.00000
+   24 Torsion                  5     4     6     8           0.00000
+ 
+ 
+            XYZ format geometry
+            -------------------
+     8
+ geometry
+ C                     1.23356930     0.00000000    -0.19643284
+ H                     1.30539041     0.00000000    -1.28059891
+ H                     2.16433665     0.00000000     0.36003805
+ C                     0.00000000     0.00000000     0.44401841
+ H                     0.00000000     0.00000000     1.53420536
+ C                    -1.23356930     0.00000000    -0.19643284
+ H                    -1.30539041     0.00000000    -1.28059891
+ H                    -2.16433665     0.00000000     0.36003805
+ 
+ ==============================================================================
+                                internuclear distances
+ ------------------------------------------------------------------------------
+       center one      |      center two      | atomic units |  angstroms
+ ------------------------------------------------------------------------------
+    2 H                |   1 C                |     2.05327  |     1.08654
+    3 H                |   1 C                |     2.04927  |     1.08443
+    4 C                |   1 C                |     2.62656  |     1.38992
+    5 H                |   4 C                |     2.06015  |     1.09019
+    6 C                |   4 C                |     2.62656  |     1.38992
+    7 H                |   6 C                |     2.05327  |     1.08654
+    8 H                |   6 C                |     2.04927  |     1.08443
+ ------------------------------------------------------------------------------
+                         number of included internuclear distances:          7
+ ==============================================================================
+
+
+
+ ==============================================================================
+                                 internuclear angles
+ ------------------------------------------------------------------------------
+        center 1       |       center 2       |       center 3       |  degrees
+ ------------------------------------------------------------------------------
+    2 H                |   1 C                |   3 H                |   117.08
+    2 H                |   1 C                |   4 C                |   121.23
+    3 H                |   1 C                |   4 C                |   121.69
+    1 C                |   4 C                |   5 H                |   117.44
+    1 C                |   4 C                |   6 C                |   125.12
+    5 H                |   4 C                |   6 C                |   117.44
+    4 C                |   6 C                |   7 H                |   121.23
+    4 C                |   6 C                |   8 H                |   121.69
+    7 H                |   6 C                |   8 H                |   117.08
+ ------------------------------------------------------------------------------
+                            number of included internuclear angles:          9
+ ==============================================================================
+
+
+
+  library name resolved from: environment
+  library file name is: <
+ /home/workspace/jochena/nwchem/loc-unr-pr/src/basis/libraries/>
+  
+
+
+ Summary of "ao basis" -> "" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ *                           6-31G*                   on all atoms 
+
+
+  library name resolved from: environment
+  library file name is: <
+ /home/workspace/jochena/nwchem/loc-unr-pr/src/basis/libraries/>
+  
+
+
+ Summary of "iao basis" -> "" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ *                           STO-6G                   on all atoms 
+
+
+                              NWChem Property Module
+                              ----------------------
+ 
+ 
+                         allylic_radical IBO localization
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+                         allylic_radical IBO localization
+ 
+ 
+                      Basis "ao basis" -> "ao basis" (cartesian)
+                      -----
+  C (Carbon)
+  ----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  3.04752490E+03  0.001835
+  1 S  4.57369510E+02  0.014037
+  1 S  1.03948690E+02  0.068843
+  1 S  2.92101550E+01  0.232184
+  1 S  9.28666300E+00  0.467941
+  1 S  3.16392700E+00  0.362312
+ 
+  2 S  7.86827240E+00 -0.119332
+  2 S  1.88128850E+00 -0.160854
+  2 S  5.44249300E-01  1.143456
+ 
+  3 P  7.86827240E+00  0.068999
+  3 P  1.88128850E+00  0.316424
+  3 P  5.44249300E-01  0.744308
+ 
+  4 S  1.68714400E-01  1.000000
+ 
+  5 P  1.68714400E-01  1.000000
+ 
+  6 D  8.00000000E-01  1.000000
+ 
+  H (Hydrogen)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  1.87311370E+01  0.033495
+  1 S  2.82539370E+00  0.234727
+  1 S  6.40121700E-01  0.813757
+ 
+  2 S  1.61277800E-01  1.000000
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           6-31G*                  6       15   3s2p1d
+ H                           6-31G*                  2        2   2s
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           6-31G*                  6       15   3s2p1d
+ H                           6-31G*                  2        2   2s
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1         25
+        a2          5
+        b1         18
+        b2          7
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     8
+          No. of electrons :    23
+           Alpha electrons :    12
+            Beta electrons :    11
+          Charge           :     0
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          AO basis - number of functions:    55
+                     number of shells:    28
+          Convergence on energy requested:  1.00D-07
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  fine      
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       70          10.0       590
+          H                   0.35       60          11.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:   320
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-11
+          AO Gaussian exp screening on grid/accAOfunc:  16
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+ 
+      Superposition of Atomic Density Guess
+      -------------------------------------
+ 
+ Sum of atomic energies:        -115.47192514
+ 
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =    -117.175105
+ 1-e energy   =    -281.394383
+ 2-e energy   =      99.529834
+ HOMO         =      -0.147082
+ LUMO         =       0.082612
+ 
+ 
+   Symmetry analysis of molecular orbitals - initial alpha
+   -------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1          2 a2          3 b1          4 b2      
+ 
+  Orbital symmetries:
+ 
+     1 a1          2 b1          3 a1          4 a1          5 b1      
+     6 a1          7 a1          8 b1          9 b1         10 a1      
+    11 b2         12 a2         13 b2         14 a1         15 a1      
+    16 b1         17 a1         18 b1         19 a1         20 b1      
+    21 b1         22 a1      
+ 
+ 
+   Symmetry analysis of molecular orbitals - initial beta
+   ------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1          2 a2          3 b1          4 b2      
+ 
+  Orbital symmetries:
+ 
+     1 a1          2 b1          3 a1          4 a1          5 b1      
+     6 a1          7 a1          8 b1          9 b1         10 a1      
+    11 b2         12 a2         13 b2         14 a1         15 a1      
+    16 b1         17 a1         18 b1         19 a1         20 b1      
+    21 b1         22 a1      
+ 
+   Time after variat. SCF:      0.1
+   Time prior to 1st pass:      0.1
+
+ Integral file          = /tmp/testjob.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      5        Max. records in file   =  27610
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+ #quartets = 4.289D+04 #integrals = 3.559D+05 #direct =  0.0% #cached =100.0%
+
+
+File balance: exchanges=     0  moved=     0  time=   0.0
+
+
+ Grid_pts file          = /tmp/testjob.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     15        Max. recs in file   =    147215
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       25.70            25698824
+          Stack Space remaining (MW):       26.21            26213652
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -117.2264534786 -1.82D+02  4.20D-03  7.87D-02     0.2
+                                                     4.37D-03  7.80D-02
+ d= 0,ls=0.0,diis     2   -117.2587196631 -3.23D-02  7.78D-04  1.26D-03     0.2
+                                                     1.07D-03  1.84D-03
+ d= 0,ls=0.0,diis     3   -117.2598149263 -1.10D-03  4.64D-04  8.89D-04     0.3
+                                                     2.72D-04  3.90D-04
+ d= 0,ls=0.0,diis     4   -117.2602063095 -3.91D-04  8.96D-05  3.18D-05     0.3
+                                                     2.25D-04  1.42D-04
+ d= 0,ls=0.0,diis     5   -117.2602941371 -8.78D-05  1.43D-04  2.90D-05     0.4
+                                                     7.98D-05  6.96D-06
+  Resetting Diis
+ d= 0,ls=0.0,diis     6   -117.2603166651 -2.25D-05  3.71D-05  4.15D-06     0.4
+                                                     6.09D-05  7.84D-06
+ d= 0,ls=0.0,diis     7   -117.2603215407 -4.88D-06  1.28D-05  2.23D-07     0.5
+                                                     8.81D-06  1.11D-07
+ d= 0,ls=0.0,diis     8   -117.2603216043 -6.36D-08  4.92D-06  1.14D-07     0.5
+                                                     6.04D-06  1.72D-07
+
+
+         Total DFT energy =     -117.260321604256
+      One electron energy =     -284.181892325080
+           Coulomb energy =      120.312079357638
+    Exchange-Corr. energy =      -18.079953401880
+ Nuclear repulsion energy =       64.689444765066
+
+ Numeric. integr. density =       23.000000853283
+
+     Total iterative time =      0.4s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1                6.0          6.0
+                     a2                1.0          0.0
+                     b1                4.0          4.0
+                     b2                1.0          1.0
+ 
+ 
+                    DFT Final Alpha Molecular Orbital Analysis
+                    ------------------------------------------
+ 
+ Vector    1  Occ=1.000000D+00  E=-1.019144D+01  Symmetry=a1
+              MO Center= -5.4D-18,  0.0D+00,  3.9D-01, r^2= 1.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.952067  4 C  s                  1      0.198740  1 C  s          
+    37      0.198740  6 C  s                 21      0.046701  4 C  s          
+ 
+ Vector    2  Occ=1.000000D+00  E=-1.019007D+01  Symmetry=b1
+              MO Center=  1.6D-10, -5.1D-18, -2.0D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.701862  1 C  s                 37     -0.701862  6 C  s          
+     2      0.035620  1 C  s                 38     -0.035620  6 C  s          
+ 
+ Vector    3  Occ=1.000000D+00  E=-1.018994D+01  Symmetry=a1
+              MO Center= -1.6D-10,  1.5D-26, -1.4D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.673109  1 C  s                 37      0.673109  6 C  s          
+    20     -0.281663  4 C  s                  2      0.034080  1 C  s          
+    38      0.034080  6 C  s          
+ 
+ Vector    4  Occ=1.000000D+00  E=-7.875894D-01  Symmetry=a1
+              MO Center=  3.4D-17,  2.2D-32,  8.8D-02, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      0.309509  4 C  s                  2      0.226557  1 C  s          
+    38      0.226557  6 C  s                  6      0.188990  1 C  s          
+    42      0.188990  6 C  s                 25      0.181774  4 C  s          
+    20     -0.157778  4 C  s                  1     -0.116999  1 C  s          
+    37     -0.116999  6 C  s                 35      0.078408  5 H  s          
+ 
+ Vector    5  Occ=1.000000D+00  E=-6.775622D-01  Symmetry=b1
+              MO Center=  4.8D-16,  1.6D-16, -1.1D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.291922  1 C  s                 38     -0.291922  6 C  s          
+     6      0.265325  1 C  s                 42     -0.265325  6 C  s          
+    22      0.213375  4 C  px                 1     -0.146878  1 C  s          
+    37      0.146878  6 C  s                 18      0.110854  3 H  s          
+    54     -0.110854  8 H  s                 16      0.097001  2 H  s          
+ 
+ Vector    6  Occ=1.000000D+00  E=-5.546573D-01  Symmetry=a1
+              MO Center= -3.2D-15,  1.4D-17,  4.6D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      0.244705  4 C  s                 25      0.225790  4 C  s          
+    35      0.177421  5 H  s                  6     -0.162120  1 C  s          
+    42     -0.162120  6 C  s                 24      0.153932  4 C  pz         
+     2     -0.150295  1 C  s                 38     -0.150295  6 C  s          
+     5      0.138568  1 C  pz                41      0.138568  6 C  pz         
+ 
+ Vector    7  Occ=1.000000D+00  E=-4.739162D-01  Symmetry=a1
+              MO Center=  1.8D-15, -5.4D-32,  1.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.272435  4 C  pz                 3      0.258895  1 C  px         
+    39     -0.258895  6 C  px                18      0.172194  3 H  s          
+    54      0.172194  8 H  s                  5      0.134660  1 C  pz         
+    41      0.134660  6 C  pz                35      0.123062  5 H  s          
+    19      0.110893  3 H  s                 55      0.110893  8 H  s          
+ 
+ Vector    8  Occ=1.000000D+00  E=-4.318944D-01  Symmetry=b1
+              MO Center=  5.9D-16, -8.2D-18, -4.1D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.304576  1 C  pz                41     -0.304576  6 C  pz         
+    22      0.302763  4 C  px                16     -0.185944  2 H  s          
+    52      0.185944  7 H  s                 17     -0.131875  2 H  s          
+    53      0.131875  7 H  s                  3     -0.130192  1 C  px         
+    39     -0.130192  6 C  px                 9      0.126798  1 C  pz         
+ 
+ Vector    9  Occ=1.000000D+00  E=-3.826093D-01  Symmetry=b1
+              MO Center=  9.6D-15, -4.4D-18,  4.8D-03, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.319026  1 C  px                39      0.319026  6 C  px         
+    22     -0.255149  4 C  px                18      0.204618  3 H  s          
+    54     -0.204618  8 H  s                 19      0.195949  3 H  s          
+    55     -0.195949  8 H  s                  7      0.125357  1 C  px         
+    43      0.125357  6 C  px                 5      0.120630  1 C  pz         
+ 
+ Vector   10  Occ=1.000000D+00  E=-3.580975D-01  Symmetry=a1
+              MO Center= -8.6D-15, -1.4D-17,  1.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.325098  4 C  pz                 5     -0.253720  1 C  pz         
+    41     -0.253720  6 C  pz                36      0.247735  5 H  s          
+    35      0.239050  5 H  s                 17      0.183461  2 H  s          
+    53      0.183461  7 H  s                 16      0.167195  2 H  s          
+    52      0.167195  7 H  s                 28      0.095924  4 C  pz         
+ 
+ Vector   11  Occ=1.000000D+00  E=-3.155329D-01  Symmetry=b2
+              MO Center= -7.5D-15, -4.9D-16,  5.4D-02, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.352195  4 C  py                 4      0.315364  1 C  py         
+    40      0.315364  6 C  py                 8      0.215742  1 C  py         
+    44      0.215742  6 C  py                27      0.205267  4 C  py         
+ 
+ Vector   12  Occ=1.000000D+00  E=-1.929868D-01  Symmetry=a2
+              MO Center=  5.8D-15, -1.4D-17, -1.9D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.435275  1 C  py                40     -0.435275  6 C  py         
+     8      0.383745  1 C  py                44     -0.383745  6 C  py         
+    30      0.053428  4 C  dxy        
+ 
+ Vector   13  Occ=0.000000D+00  E= 4.890987D-02  Symmetry=b2
+              MO Center=  1.5D-15, -2.7D-16,  1.8D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      0.742887  4 C  py                23      0.494038  4 C  py         
+     8     -0.479756  1 C  py                44     -0.479756  6 C  py         
+     4     -0.283243  1 C  py                40     -0.283243  6 C  py         
+    11     -0.044094  1 C  dxy               47      0.044094  6 C  dxy        
+    14      0.029054  1 C  dyz               50      0.029054  6 C  dyz        
+ 
+ Vector   14  Occ=0.000000D+00  E= 1.104751D-01  Symmetry=a1
+              MO Center= -1.6D-14,  9.3D-18,  6.1D-01, r^2= 5.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      1.062176  3 H  s                 55      1.062176  8 H  s          
+    36      1.013713  5 H  s                 25     -0.950195  4 C  s          
+     6     -0.888054  1 C  s                 42     -0.888054  6 C  s          
+     7     -0.512130  1 C  px                43      0.512130  6 C  px         
+    28     -0.422910  4 C  pz                17      0.361915  2 H  s          
+ 
+ Vector   15  Occ=0.000000D+00  E= 1.344455D-01  Symmetry=a1
+              MO Center=  5.9D-15, -2.9D-17, -7.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.251323  2 H  s                 53      1.251323  7 H  s          
+    36     -0.943937  5 H  s                  6     -0.877562  1 C  s          
+    42     -0.877562  6 C  s                  9      0.569401  1 C  pz         
+    45      0.569401  6 C  pz                25      0.565100  4 C  s          
+    28      0.278675  4 C  pz                 5      0.227735  1 C  pz         
+ 
+ Vector   16  Occ=0.000000D+00  E= 1.506067D-01  Symmetry=b1
+              MO Center=  1.1D-14, -1.0D-16, -4.5D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.774875  1 C  s                 42     -1.774875  6 C  s          
+    17     -1.008690  2 H  s                 53      1.008690  7 H  s          
+    19     -0.943304  3 H  s                 55      0.943304  8 H  s          
+    26     -0.643813  4 C  px                 7      0.195376  1 C  px         
+    43      0.195376  6 C  px                 2      0.138501  1 C  s          
+ 
+ Vector   17  Occ=0.000000D+00  E= 1.954423D-01  Symmetry=b1
+              MO Center=  1.9D-14,  4.7D-17, -2.9D-01, r^2= 6.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      1.319508  3 H  s                 55     -1.319508  8 H  s          
+    17     -1.035376  2 H  s                 53      1.035376  7 H  s          
+     9     -0.830809  1 C  pz                45      0.830809  6 C  pz         
+     7     -0.680088  1 C  px                43     -0.680088  6 C  px         
+     5     -0.238701  1 C  pz                41      0.238701  6 C  pz         
+ 
+ Vector   18  Occ=0.000000D+00  E= 1.999659D-01  Symmetry=a1
+              MO Center= -3.5D-14,  4.1D-17,  7.5D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      2.196924  4 C  s                 36     -1.558443  5 H  s          
+    19      0.966646  3 H  s                 55      0.966646  8 H  s          
+     9     -0.957942  1 C  pz                45     -0.957942  6 C  pz         
+    28      0.747022  4 C  pz                17     -0.703306  2 H  s          
+    53     -0.703306  7 H  s                  6     -0.649042  1 C  s          
+ 
+ Vector   19  Occ=0.000000D+00  E= 3.087357D-01  Symmetry=a1
+              MO Center=  2.7D-14,  3.6D-17, -2.0D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      3.443353  4 C  s                 28     -2.413506  4 C  pz         
+     7      2.043869  1 C  px                43     -2.043869  6 C  px         
+     6     -1.868957  1 C  s                 42     -1.868957  6 C  s          
+    36      1.335345  5 H  s                 19     -0.863600  3 H  s          
+    55     -0.863600  8 H  s                 17      0.503457  2 H  s          
+ 
+ Vector   20  Occ=0.000000D+00  E= 3.730297D-01  Symmetry=b1
+              MO Center= -1.8D-14,  7.8D-18, -1.3D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      3.400554  4 C  px                 6     -1.984631  1 C  s          
+    42      1.984631  6 C  s                  9     -1.649824  1 C  pz         
+    45      1.649824  6 C  pz                 7      1.581122  1 C  px         
+    43      1.581122  6 C  px                17     -1.070686  2 H  s          
+    53      1.070686  7 H  s                 22      0.359473  4 C  px         
+ 
+ Vector   21  Occ=0.000000D+00  E= 4.993834D-01  Symmetry=b1
+              MO Center=  5.0D-15,  2.9D-16,  3.5D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      1.032454  4 C  px                 7     -0.495359  1 C  px         
+    43     -0.495359  6 C  px                22     -0.476636  4 C  px         
+     9      0.405745  1 C  pz                45     -0.405745  6 C  pz         
+     6     -0.372762  1 C  s                 42      0.372762  6 C  s          
+     5     -0.338940  1 C  pz                41      0.338940  6 C  pz         
+ 
+ Vector   22  Occ=0.000000D+00  E= 5.173637D-01  Symmetry=a1
+              MO Center= -1.1D-16,  1.9D-16, -2.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.582212  1 C  px                43     -0.582212  6 C  px         
+     3     -0.509268  1 C  px                39      0.509268  6 C  px         
+    18     -0.288713  3 H  s                 54     -0.288713  8 H  s          
+     2      0.250541  1 C  s                 38      0.250541  6 C  s          
+     6     -0.245895  1 C  s                 42     -0.245895  6 C  s          
+ 
+ Vector   23  Occ=0.000000D+00  E= 5.255651D-01  Symmetry=b2
+              MO Center=  9.0D-17, -2.6D-16, -1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.678296  1 C  py                40      0.678296  6 C  py         
+     8     -0.672551  1 C  py                44     -0.672551  6 C  py         
+    23      0.408212  4 C  py                27     -0.163960  4 C  py         
+    33     -0.061001  4 C  dyz               11     -0.034594  1 C  dxy        
+    47      0.034594  6 C  dxy               14      0.031037  1 C  dyz        
+ 
+ Vector   24  Occ=0.000000D+00  E= 5.897374D-01  Symmetry=a2
+              MO Center= -6.1D-16, -2.6D-15, -2.0D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.872708  1 C  py                44     -0.872708  6 C  py         
+     4     -0.746595  1 C  py                40      0.746595  6 C  py         
+    30     -0.101783  4 C  dxy               11      0.049938  1 C  dxy        
+    47      0.049938  6 C  dxy        
+ 
+ Vector   25  Occ=0.000000D+00  E= 6.216112D-01  Symmetry=a1
+              MO Center= -1.2D-14,  9.7D-16,  5.9D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      1.160720  4 C  s                 21     -0.593664  4 C  s          
+    35     -0.541803  5 H  s                  2     -0.533280  1 C  s          
+    38     -0.533280  6 C  s                  6      0.493805  1 C  s          
+    42      0.493805  6 C  s                  9      0.427398  1 C  pz         
+    45      0.427398  6 C  pz                18     -0.301836  3 H  s          
+ 
+ Vector   26  Occ=0.000000D+00  E= 6.440811D-01  Symmetry=a1
+              MO Center= -7.8D-16,  4.3D-17, -3.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.879404  4 C  s                  9     -0.718417  1 C  pz         
+    45     -0.718417  6 C  pz                 6      0.540189  1 C  s          
+    42      0.540189  6 C  s                 21     -0.513749  4 C  s          
+     7      0.488187  1 C  px                43     -0.488187  6 C  px         
+    16     -0.419258  2 H  s                 52     -0.419258  7 H  s          
+ 
+ Vector   27  Occ=0.000000D+00  E= 6.575335D-01  Symmetry=b1
+              MO Center=  1.4D-14,  2.2D-15, -1.9D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      0.803179  4 C  px                22     -0.674073  4 C  px         
+     7      0.659369  1 C  px                43      0.659369  6 C  px         
+     6      0.523118  1 C  s                 42     -0.523118  6 C  s          
+    16     -0.379205  2 H  s                 52      0.379205  7 H  s          
+    18     -0.357264  3 H  s                 54      0.357264  8 H  s          
+ 
+ Vector   28  Occ=0.000000D+00  E= 6.633980D-01  Symmetry=b2
+              MO Center=  3.6D-16, -5.2D-16,  4.1D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      1.581315  4 C  py                23     -0.996718  4 C  py         
+     8     -0.751345  1 C  py                44     -0.751345  6 C  py         
+     4      0.321506  1 C  py                40      0.321506  6 C  py         
+    11      0.047041  1 C  dxy               47     -0.047041  6 C  dxy        
+    33      0.044518  4 C  dyz        
+ 
+ Vector   29  Occ=0.000000D+00  E= 8.464557D-01  Symmetry=a1
+              MO Center=  1.7D-15, -4.0D-18, -5.2D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      2.301288  4 C  pz                 9     -1.764844  1 C  pz         
+    45     -1.764844  6 C  pz                17     -1.494908  2 H  s          
+    53     -1.494908  7 H  s                  6      1.073629  1 C  s          
+    19      1.071625  3 H  s                 42      1.073629  6 C  s          
+    55      1.071625  8 H  s                  7     -1.033651  1 C  px         
+ 
+ Vector   30  Occ=0.000000D+00  E= 8.626675D-01  Symmetry=b1
+              MO Center=  2.2D-15, -1.1D-17, -1.4D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.619782  1 C  pz                45     -1.619782  6 C  pz         
+    19     -1.493012  3 H  s                 55      1.493012  8 H  s          
+    17      1.129982  2 H  s                 53     -1.129982  7 H  s          
+     7      0.916104  1 C  px                43      0.916104  6 C  px         
+    26     -0.713957  4 C  px                 5     -0.676726  1 C  pz         
+ 
+ Vector   31  Occ=0.000000D+00  E= 8.833233D-01  Symmetry=a1
+              MO Center= -1.7D-16, -1.8D-17,  1.2D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      2.486162  4 C  pz                36     -2.429060  5 H  s          
+    24     -0.937162  4 C  pz                 6      0.828182  1 C  s          
+    42      0.828182  6 C  s                 35      0.715027  5 H  s          
+    21     -0.581910  4 C  s                 25      0.523518  4 C  s          
+     7     -0.481149  1 C  px                43      0.481149  6 C  px         
+ 
+ Vector   32  Occ=0.000000D+00  E= 9.215954D-01  Symmetry=a1
+              MO Center=  2.8D-16,  9.9D-17, -1.5D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      1.242249  4 C  s                 19     -1.175595  3 H  s          
+    55     -1.175595  8 H  s                  6      1.120802  1 C  s          
+    42      1.120802  6 C  s                  7      0.857390  1 C  px         
+    43     -0.857390  6 C  px                 2     -0.718653  1 C  s          
+    38     -0.718653  6 C  s                 17     -0.588252  2 H  s          
+ 
+ Vector   33  Occ=0.000000D+00  E= 9.405175D-01  Symmetry=b1
+              MO Center= -3.4D-15, -4.5D-17, -4.0D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      2.588414  4 C  px                 7      1.422824  1 C  px         
+    43      1.422824  6 C  px                17     -1.163193  2 H  s          
+    53      1.163193  7 H  s                  9     -1.151413  1 C  pz         
+    45      1.151413  6 C  pz                 6     -1.014710  1 C  s          
+    42      1.014710  6 C  s                 19     -0.679485  3 H  s          
+ 
+ Vector   34  Occ=0.000000D+00  E= 9.945514D-01  Symmetry=b1
+              MO Center= -5.0D-15,  1.1D-16, -1.8D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.130016  1 C  s                 42     -4.130016  6 C  s          
+    26     -2.570724  4 C  px                 2     -1.394886  1 C  s          
+    38      1.394886  6 C  s                  7     -0.768769  1 C  px         
+    43     -0.768769  6 C  px                17     -0.677197  2 H  s          
+    53      0.677197  7 H  s                 19     -0.563915  3 H  s          
+ 
+ Vector   35  Occ=0.000000D+00  E= 1.116321D+00  Symmetry=b1
+              MO Center=  1.8D-13,  2.9D-18, -2.4D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      3.458815  4 C  px                 9     -2.391694  1 C  pz         
+    45      2.391694  6 C  pz                 6     -2.088155  1 C  s          
+    42      2.088155  6 C  s                 19      0.752081  3 H  s          
+    55     -0.752081  8 H  s                 17     -0.653128  2 H  s          
+    53      0.653128  7 H  s                 18      0.570703  3 H  s          
+ 
+ Vector   36  Occ=0.000000D+00  E= 1.136036D+00  Symmetry=a1
+              MO Center= -1.9D-13,  1.3D-16,  3.7D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      6.019867  4 C  s                  6     -3.465096  1 C  s          
+    42     -3.465096  6 C  s                 21     -1.571328  4 C  s          
+     2      0.999257  1 C  s                 38      0.999257  6 C  s          
+     9     -0.902995  1 C  pz                45     -0.902995  6 C  pz         
+     7      0.707987  1 C  px                43     -0.707987  6 C  px         
+ 
+ Vector   37  Occ=0.000000D+00  E= 1.324032D+00  Symmetry=a1
+              MO Center=  1.7D-14, -2.4D-17,  3.3D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      4.802933  4 C  pz                25     -3.657206  4 C  s          
+     6      3.150575  1 C  s                 42      3.150575  6 C  s          
+     7     -1.831442  1 C  px                43      1.831442  6 C  px         
+    36     -1.471117  5 H  s                  9     -1.452212  1 C  pz         
+    45     -1.452212  6 C  pz                21      0.836613  4 C  s          
+ 
+ Vector   38  Occ=0.000000D+00  E= 1.363767D+00  Symmetry=a2
+              MO Center=  9.5D-17, -1.9D-18,  6.6D-02, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.977038  4 C  dxy               11     -0.612249  1 C  dxy        
+    47     -0.612249  6 C  dxy               14      0.514480  1 C  dyz        
+    50     -0.514480  6 C  dyz                4     -0.125983  1 C  py         
+    40      0.125983  6 C  py         
+ 
+ Vector   39  Occ=0.000000D+00  E= 1.464994D+00  Symmetry=b2
+              MO Center=  1.9D-15, -1.1D-18,  1.4D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.122325  4 C  dyz               11      0.751855  1 C  dxy        
+    47     -0.751855  6 C  dxy               14      0.289870  1 C  dyz        
+    50      0.289870  6 C  dyz               23      0.147716  4 C  py         
+     4      0.045745  1 C  py                40      0.045745  6 C  py         
+    27     -0.039799  4 C  py         
+ 
+ Vector   40  Occ=0.000000D+00  E= 1.662901D+00  Symmetry=a2
+              MO Center= -3.1D-15, -6.8D-17, -2.0D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      0.969638  1 C  dyz               50     -0.969638  6 C  dyz        
+    11      0.748505  1 C  dxy               47      0.748505  6 C  dxy        
+     8     -0.046891  1 C  py                44      0.046891  6 C  py         
+     4      0.032141  1 C  py                40     -0.032141  6 C  py         
+    30     -0.026174  4 C  dxy        
+ 
+ Vector   41  Occ=0.000000D+00  E= 1.708594D+00  Symmetry=b2
+              MO Center=  1.0D-15,  3.2D-19, -1.3D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      1.186376  1 C  dyz               50      1.186376  6 C  dyz        
+    33     -0.446334  4 C  dyz               27     -0.161436  4 C  py         
+     8      0.112504  1 C  py                44      0.112504  6 C  py         
+    23     -0.088939  4 C  py                11     -0.053411  1 C  dxy        
+    47      0.053411  6 C  dxy                4     -0.049333  1 C  py         
+ 
+ Vector   42  Occ=0.000000D+00  E= 1.855904D+00  Symmetry=a1
+              MO Center=  1.4D-16,  2.2D-17,  7.4D-02, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      1.528929  4 C  s                 32     -0.617958  4 C  dyy        
+    28     -0.600888  4 C  pz                13     -0.573473  1 C  dyy        
+    49     -0.573473  6 C  dyy                7      0.504617  1 C  px         
+    43     -0.504617  6 C  px                21     -0.498308  4 C  s          
+    34      0.435676  4 C  dzz               18     -0.328060  3 H  s          
+ 
+ Vector   43  Occ=0.000000D+00  E= 1.913622D+00  Symmetry=b1
+              MO Center= -1.5D-15, -8.9D-18,  7.1D-03, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.107155  4 C  dxz               26     -0.487225  4 C  px         
+    15      0.437988  1 C  dzz               51     -0.437988  6 C  dzz        
+    10     -0.414988  1 C  dxx               46      0.414988  6 C  dxx        
+    16     -0.394860  2 H  s                 52      0.394860  7 H  s          
+     2      0.273865  1 C  s                 38     -0.273865  6 C  s          
+ 
+ Vector   44  Occ=0.000000D+00  E= 1.947782D+00  Symmetry=a1
+              MO Center=  2.4D-15, -6.9D-18,  1.8D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      1.127875  4 C  pz                12      0.756990  1 C  dxz        
+    48     -0.756990  6 C  dxz               35     -0.626151  5 H  s          
+    25     -0.561612  4 C  s                 34      0.554063  4 C  dzz        
+    29     -0.512869  4 C  dxx               21      0.399315  4 C  s          
+     6      0.312872  1 C  s                 42      0.312872  6 C  s          
+ 
+ Vector   45  Occ=0.000000D+00  E= 2.101913D+00  Symmetry=b1
+              MO Center=  4.0D-15,  5.3D-17, -1.6D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.367107  1 C  s                 42     -1.367107  6 C  s          
+    26     -0.975344  4 C  px                13     -0.658017  1 C  dyy        
+    49      0.658017  6 C  dyy               12      0.653829  1 C  dxz        
+    48      0.653829  6 C  dxz               18     -0.535185  3 H  s          
+    54      0.535185  8 H  s                 15      0.372899  1 C  dzz        
+ 
+ Vector   46  Occ=0.000000D+00  E= 2.189658D+00  Symmetry=b2
+              MO Center= -2.6D-16,  7.0D-17,  5.8D-02, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.336057  4 C  dyz               11     -1.065414  1 C  dxy        
+    47      1.065414  6 C  dxy               27     -0.440012  4 C  py         
+     8      0.249083  1 C  py                44      0.249083  6 C  py         
+    14      0.221783  1 C  dyz               50      0.221783  6 C  dyz        
+    23     -0.096204  4 C  py                 4      0.026693  1 C  py         
+ 
+ Vector   47  Occ=0.000000D+00  E= 2.216936D+00  Symmetry=a1
+              MO Center=  3.2D-17,  8.4D-18, -1.4D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.667641  1 C  dxz               48     -0.667641  6 C  dxz        
+    15      0.609105  1 C  dzz               25     -0.606195  4 C  s          
+    51      0.609105  6 C  dzz               21      0.586217  4 C  s          
+    16     -0.460339  2 H  s                 52     -0.460339  7 H  s          
+    32      0.444709  4 C  dyy                6      0.390761  1 C  s          
+ 
+ Vector   48  Occ=0.000000D+00  E= 2.314741D+00  Symmetry=b1
+              MO Center= -5.0D-15,  4.4D-18, -1.9D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.192320  1 C  dxz               48      1.192320  6 C  dxz        
+     6     -0.791078  1 C  s                 42      0.791078  6 C  s          
+     7      0.786820  1 C  px                43      0.786820  6 C  px         
+    22      0.612468  4 C  px                16      0.415523  2 H  s          
+    52     -0.415523  7 H  s                 13      0.399540  1 C  dyy        
+ 
+ Vector   49  Occ=0.000000D+00  E= 2.443102D+00  Symmetry=a2
+              MO Center=  2.9D-16,  1.6D-17,  1.7D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.654040  4 C  dxy               11      0.862748  1 C  dxy        
+    47      0.862748  6 C  dxy               14     -0.609110  1 C  dyz        
+    50      0.609110  6 C  dyz                8     -0.129900  1 C  py         
+    44      0.129900  6 C  py                 4     -0.085619  1 C  py         
+    40      0.085619  6 C  py         
+ 
+ Vector   50  Occ=0.000000D+00  E= 2.533427D+00  Symmetry=a1
+              MO Center=  1.5D-14, -1.1D-17,  9.2D-02, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      3.191104  4 C  s                  6     -1.848199  1 C  s          
+    42     -1.848199  6 C  s                 28     -0.997763  4 C  pz         
+    32     -0.859842  4 C  dyy                7      0.757279  1 C  px         
+    43     -0.757279  6 C  px                10     -0.669902  1 C  dxx        
+    46     -0.669902  6 C  dxx               13      0.523227  1 C  dyy        
+ 
+ Vector   51  Occ=0.000000D+00  E= 2.778110D+00  Symmetry=b1
+              MO Center= -1.7D-14,  1.1D-18,  1.4D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31     -1.994653  4 C  dxz               26      1.832278  4 C  px         
+     6     -1.425226  1 C  s                 42      1.425226  6 C  s          
+     9     -0.772377  1 C  pz                45      0.772377  6 C  pz         
+    10     -0.693518  1 C  dxx               46      0.693518  6 C  dxx        
+    22      0.587356  4 C  px                 7      0.580886  1 C  px         
+ 
+ Vector   52  Occ=0.000000D+00  E= 2.904610D+00  Symmetry=a1
+              MO Center=  1.6D-15,  6.5D-18,  1.5D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      1.749688  4 C  s                 12      1.130343  1 C  dxz        
+    48     -1.130343  6 C  dxz               29      1.052800  4 C  dxx        
+     6     -0.892805  1 C  s                 42     -0.892805  6 C  s          
+    34     -0.815443  4 C  dzz               28     -0.760417  4 C  pz         
+     7      0.527528  1 C  px                43     -0.527528  6 C  px         
+ 
+ Vector   53  Occ=0.000000D+00  E= 4.069168D+00  Symmetry=a1
+              MO Center= -1.5D-13,  3.4D-18,  3.3D-02, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      1.860006  4 C  s                  2      1.783752  1 C  s          
+    38      1.783752  6 C  s                 32     -1.118573  4 C  dyy        
+    34     -1.063242  4 C  dzz               15     -1.026317  1 C  dzz        
+    51     -1.026317  6 C  dzz               13     -1.011424  1 C  dyy        
+    49     -1.011424  6 C  dyy               10     -1.005816  1 C  dxx        
+ 
+ Vector   54  Occ=0.000000D+00  E= 4.132941D+00  Symmetry=b1
+              MO Center=  1.3D-13, -3.6D-17, -2.1D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      2.109301  1 C  s                 38     -2.109301  6 C  s          
+     6      1.402044  1 C  s                 10     -1.403387  1 C  dxx        
+    42     -1.402044  6 C  s                 46      1.403387  6 C  dxx        
+    13     -1.300055  1 C  dyy               15     -1.305840  1 C  dzz        
+    49      1.300055  6 C  dyy               51      1.305840  6 C  dzz        
+ 
+ Vector   55  Occ=0.000000D+00  E= 4.378798D+00  Symmetry=a1
+              MO Center=  2.2D-14,  6.3D-18,  2.2D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      2.305576  4 C  s                 25      2.249791  4 C  s          
+    29     -1.981788  4 C  dxx               34     -1.533685  4 C  dzz        
+     6     -1.404717  1 C  s                 32     -1.411679  4 C  dyy        
+    42     -1.404717  6 C  s                  2     -1.226340  1 C  s          
+    38     -1.226340  6 C  s                 10      1.041020  1 C  dxx        
+ 
+ 
+                     DFT Final Beta Molecular Orbital Analysis
+                     -----------------------------------------
+ 
+ Vector    1  Occ=1.000000D+00  E=-1.019474D+01  Symmetry=a1
+              MO Center= -3.1D-16, -5.6D-29,  4.4D-01, r^2= 3.0D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.992296  4 C  s                 21      0.049641  4 C  s          
+ 
+ Vector    2  Occ=1.000000D+00  E=-1.018112D+01  Symmetry=b1
+              MO Center= -6.3D-10, -3.2D-18, -2.0D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.702106  1 C  s                 37     -0.702106  6 C  s          
+     2      0.033995  1 C  s                 38     -0.033995  6 C  s          
+ 
+ Vector    3  Occ=1.000000D+00  E=-1.018110D+01  Symmetry=a1
+              MO Center=  6.3D-10,  8.6D-26, -2.0D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.701782  1 C  s                 37      0.701782  6 C  s          
+     2      0.033779  1 C  s                 38      0.033779  6 C  s          
+    20     -0.029557  4 C  s          
+ 
+ Vector    4  Occ=1.000000D+00  E=-7.769008D-01  Symmetry=a1
+              MO Center= -9.4D-15, -1.9D-17,  1.4D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      0.331598  4 C  s                 25      0.223429  4 C  s          
+     2      0.209418  1 C  s                 38      0.209418  6 C  s          
+    20     -0.167496  4 C  s                  6      0.155659  1 C  s          
+    42      0.155659  6 C  s                  1     -0.109586  1 C  s          
+    37     -0.109586  6 C  s                 35      0.085654  5 H  s          
+ 
+ Vector    5  Occ=1.000000D+00  E=-6.523638D-01  Symmetry=b1
+              MO Center=  8.0D-16, -2.0D-16, -1.0D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.283500  1 C  s                 38     -0.283500  6 C  s          
+     6      0.227390  1 C  s                 42     -0.227390  6 C  s          
+    22      0.225704  4 C  px                 1     -0.143150  1 C  s          
+    37      0.143150  6 C  s                 18      0.118511  3 H  s          
+    54     -0.118511  8 H  s                 16      0.101912  2 H  s          
+ 
+ Vector    6  Occ=1.000000D+00  E=-5.479289D-01  Symmetry=a1
+              MO Center=  8.5D-15, -1.2D-16,  7.0D-03, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      0.227759  4 C  s                 25      0.206542  4 C  s          
+    35      0.176909  5 H  s                 24      0.171048  4 C  pz         
+     2     -0.156381  1 C  s                 38     -0.156381  6 C  s          
+     6     -0.149238  1 C  s                 42     -0.149238  6 C  s          
+    16     -0.142813  2 H  s                 52     -0.142813  7 H  s          
+ 
+ Vector    7  Occ=1.000000D+00  E=-4.691647D-01  Symmetry=a1
+              MO Center= -1.9D-15, -6.5D-32,  2.0D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.277367  4 C  pz                 3      0.256734  1 C  px         
+    39     -0.256734  6 C  px                18      0.179240  3 H  s          
+    54      0.179240  8 H  s                  5      0.122014  1 C  pz         
+    19      0.122187  3 H  s                 35      0.122149  5 H  s          
+    41      0.122014  6 C  pz                55      0.122187  8 H  s          
+ 
+ Vector    8  Occ=1.000000D+00  E=-4.259626D-01  Symmetry=b1
+              MO Center= -2.0D-15, -1.3D-18, -4.2D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      0.310586  4 C  px                 5      0.296500  1 C  pz         
+    41     -0.296500  6 C  pz                16     -0.191491  2 H  s          
+    52      0.191491  7 H  s                 17     -0.142955  2 H  s          
+    53      0.142955  7 H  s                  3     -0.129585  1 C  px         
+    39     -0.129585  6 C  px                 9      0.116956  1 C  pz         
+ 
+ Vector    9  Occ=1.000000D+00  E=-3.768311D-01  Symmetry=b1
+              MO Center=  7.8D-16,  5.4D-33,  5.9D-03, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.310358  1 C  px                39      0.310358  6 C  px         
+    22     -0.261922  4 C  px                18      0.209723  3 H  s          
+    19      0.209612  3 H  s                 54     -0.209723  8 H  s          
+    55     -0.209612  8 H  s                  5      0.120007  1 C  pz         
+    41     -0.120007  6 C  pz                 7      0.115093  1 C  px         
+ 
+ Vector   10  Occ=1.000000D+00  E=-3.555026D-01  Symmetry=a1
+              MO Center=  3.1D-15,  2.0D-17,  9.0D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.323425  4 C  pz                 5     -0.251006  1 C  pz         
+    41     -0.251006  6 C  pz                36      0.242927  5 H  s          
+    35      0.232571  5 H  s                 17      0.193946  2 H  s          
+    53      0.193946  7 H  s                 16      0.172854  2 H  s          
+    52      0.172854  7 H  s                 18     -0.097878  3 H  s          
+ 
+ Vector   11  Occ=1.000000D+00  E=-2.835423D-01  Symmetry=b2
+              MO Center=  5.4D-16, -1.5D-16,  1.8D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.442357  4 C  py                27      0.298528  4 C  py         
+     4      0.239399  1 C  py                40      0.239399  6 C  py         
+     8      0.163551  1 C  py                44      0.163551  6 C  py         
+ 
+ Vector   12  Occ=0.000000D+00  E=-6.761653D-02  Symmetry=a2
+              MO Center= -3.0D-15,  1.5D-16, -1.9D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.428097  1 C  py                44     -0.428097  6 C  py         
+     4      0.394844  1 C  py                40     -0.394844  6 C  py         
+    30      0.060469  4 C  dxy        
+ 
+ Vector   13  Occ=0.000000D+00  E= 7.656088D-02  Symmetry=b2
+              MO Center=  2.7D-15, -1.8D-17,  4.4D-02, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      0.697685  4 C  py                 8     -0.549964  1 C  py         
+    44     -0.549964  6 C  py                23      0.446269  4 C  py         
+     4     -0.291966  1 C  py                40     -0.291966  6 C  py         
+    33      0.035516  4 C  dyz               11     -0.034002  1 C  dxy        
+    47      0.034002  6 C  dxy               14      0.025565  1 C  dyz        
+ 
+ Vector   14  Occ=0.000000D+00  E= 1.140651D-01  Symmetry=a1
+              MO Center=  9.5D-17,  1.1D-17,  8.4D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -1.200264  5 H  s                 25      1.141660  4 C  s          
+    19     -1.010472  3 H  s                 55     -1.010472  8 H  s          
+     6      0.711198  1 C  s                 42      0.711198  6 C  s          
+     7      0.513141  1 C  px                43     -0.513141  6 C  px         
+    28      0.470279  4 C  pz                24      0.240722  4 C  pz         
+ 
+ Vector   15  Occ=0.000000D+00  E= 1.390082D-01  Symmetry=a1
+              MO Center=  3.3D-14,  2.0D-18, -9.1D-01, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.297363  2 H  s                 53      1.297363  7 H  s          
+     6     -0.992114  1 C  s                 42     -0.992114  6 C  s          
+    36     -0.785627  5 H  s                  9      0.576911  1 C  pz         
+    45      0.576911  6 C  pz                25      0.365577  4 C  s          
+    28      0.229626  4 C  pz                 5      0.220610  1 C  pz         
+ 
+ Vector   16  Occ=0.000000D+00  E= 1.597482D-01  Symmetry=b1
+              MO Center= -2.8D-14,  4.2D-17, -4.3D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.773036  1 C  s                 42     -1.773036  6 C  s          
+    17     -1.015291  2 H  s                 53      1.015291  7 H  s          
+    19     -0.971727  3 H  s                 55      0.971727  8 H  s          
+    26     -0.614711  4 C  px                 7      0.227097  1 C  px         
+    43      0.227097  6 C  px                 2      0.138620  1 C  s          
+ 
+ Vector   17  Occ=0.000000D+00  E= 1.995138D-01  Symmetry=b1
+              MO Center=  1.2D-13,  6.8D-17, -3.2D-01, r^2= 6.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      1.311277  3 H  s                 55     -1.311277  8 H  s          
+    17     -1.056658  2 H  s                 53      1.056658  7 H  s          
+     9     -0.842794  1 C  pz                45      0.842794  6 C  pz         
+     7     -0.679599  1 C  px                43     -0.679599  6 C  px         
+     5     -0.239504  1 C  pz                41      0.239504  6 C  pz         
+ 
+ Vector   18  Occ=0.000000D+00  E= 2.028556D-01  Symmetry=a1
+              MO Center= -1.3D-13,  2.0D-16,  7.3D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      2.099978  4 C  s                 36     -1.526444  5 H  s          
+    19      1.035244  3 H  s                 55      1.035244  8 H  s          
+     9     -0.962849  1 C  pz                45     -0.962849  6 C  pz         
+    28      0.760791  4 C  pz                17     -0.696301  2 H  s          
+    53     -0.696301  7 H  s                  6     -0.667051  1 C  s          
+ 
+ Vector   19  Occ=0.000000D+00  E= 3.114851D-01  Symmetry=a1
+              MO Center=  7.9D-15,  3.5D-17, -2.3D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      3.500319  4 C  s                 28     -2.411788  4 C  pz         
+     7      2.047145  1 C  px                43     -2.047145  6 C  px         
+     6     -1.910944  1 C  s                 42     -1.910944  6 C  s          
+    36      1.309739  5 H  s                 19     -0.834764  3 H  s          
+    55     -0.834764  8 H  s                 17      0.516670  2 H  s          
+ 
+ Vector   20  Occ=0.000000D+00  E= 3.768865D-01  Symmetry=b1
+              MO Center= -4.8D-15,  9.6D-18, -1.2D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      3.437614  4 C  px                 6     -2.016033  1 C  s          
+    42      2.016033  6 C  s                  9     -1.656339  1 C  pz         
+    45      1.656339  6 C  pz                 7      1.582232  1 C  px         
+    43      1.582232  6 C  px                17     -1.059208  2 H  s          
+    53      1.059208  7 H  s                 22      0.341559  4 C  px         
+ 
+ Vector   21  Occ=0.000000D+00  E= 5.028433D-01  Symmetry=b1
+              MO Center= -1.9D-15, -1.3D-16,  3.3D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      1.021134  4 C  px                 7     -0.505202  1 C  px         
+    43     -0.505202  6 C  px                22     -0.485513  4 C  px         
+     9      0.404882  1 C  pz                45     -0.404882  6 C  pz         
+     6     -0.364198  1 C  s                 42      0.364198  6 C  s          
+     5     -0.332847  1 C  pz                41      0.332847  6 C  pz         
+ 
+ Vector   22  Occ=0.000000D+00  E= 5.202561D-01  Symmetry=a1
+              MO Center=  2.0D-15,  5.0D-17, -2.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.555773  1 C  px                43     -0.555773  6 C  px         
+     3     -0.501161  1 C  px                39      0.501161  6 C  px         
+    18     -0.290099  3 H  s                 54     -0.290099  8 H  s          
+    16      0.250158  2 H  s                 52      0.250158  7 H  s          
+     2      0.246382  1 C  s                 38      0.246382  6 C  s          
+ 
+ Vector   23  Occ=0.000000D+00  E= 5.571645D-01  Symmetry=b2
+              MO Center=  5.5D-15,  4.7D-16,  4.1D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.614597  1 C  py                40      0.614597  6 C  py         
+    23      0.597619  4 C  py                27     -0.529409  4 C  py         
+     8     -0.465392  1 C  py                44     -0.465392  6 C  py         
+    33     -0.075274  4 C  dyz               11     -0.042663  1 C  dxy        
+    47      0.042663  6 C  dxy               14      0.028284  1 C  dyz        
+ 
+ Vector   24  Occ=0.000000D+00  E= 6.241132D-01  Symmetry=a1
+              MO Center=  3.8D-15, -1.8D-16,  6.5D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      1.099269  4 C  s                 35     -0.574098  5 H  s          
+    21     -0.549661  4 C  s                  9      0.490151  1 C  pz         
+    45      0.490151  6 C  pz                 2     -0.483123  1 C  s          
+    38     -0.483123  6 C  s                  6      0.375126  1 C  s          
+    42      0.375126  6 C  s                  5     -0.304644  1 C  pz         
+ 
+ Vector   25  Occ=0.000000D+00  E= 6.352573D-01  Symmetry=a2
+              MO Center=  1.4D-14, -4.4D-16, -2.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.851980  1 C  py                44     -0.851980  6 C  py         
+     4     -0.767113  1 C  py                40      0.767113  6 C  py         
+    30     -0.114976  4 C  dxy               11      0.050706  1 C  dxy        
+    47      0.050706  6 C  dxy        
+ 
+ Vector   26  Occ=0.000000D+00  E= 6.548109D-01  Symmetry=a1
+              MO Center=  2.5D-14, -1.4D-15, -4.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      1.052954  4 C  s                  9     -0.661538  1 C  pz         
+    45     -0.661538  6 C  pz                21     -0.605618  4 C  s          
+     6      0.597462  1 C  s                 42      0.597462  6 C  s          
+     7      0.524471  1 C  px                43     -0.524471  6 C  px         
+    16     -0.419259  2 H  s                 52     -0.419259  7 H  s          
+ 
+ Vector   27  Occ=0.000000D+00  E= 6.662205D-01  Symmetry=b2
+              MO Center= -2.0D-14,  1.2D-15,  2.4D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      1.506410  4 C  py                23     -0.881895  4 C  py         
+     8     -0.865502  1 C  py                44     -0.865502  6 C  py         
+     4      0.471442  1 C  py                40      0.471442  6 C  py         
+    11      0.038261  1 C  dxy               47     -0.038261  6 C  dxy        
+    33      0.027194  4 C  dyz        
+ 
+ Vector   28  Occ=0.000000D+00  E= 6.717053D-01  Symmetry=b1
+              MO Center= -2.2D-14,  6.8D-16, -1.7D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      0.837672  4 C  px                22     -0.700328  4 C  px         
+     7      0.678637  1 C  px                43      0.678637  6 C  px         
+     6      0.495234  1 C  s                 42     -0.495234  6 C  s          
+    16     -0.379357  2 H  s                 52      0.379357  7 H  s          
+    18     -0.348244  3 H  s                 54      0.348244  8 H  s          
+ 
+ Vector   29  Occ=0.000000D+00  E= 8.520725D-01  Symmetry=a1
+              MO Center= -3.7D-15, -4.9D-17, -4.2D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      2.457751  4 C  pz                 9     -1.758125  1 C  pz         
+    45     -1.758125  6 C  pz                17     -1.449322  2 H  s          
+    53     -1.449322  7 H  s                 36     -1.175460  5 H  s          
+    19      1.098130  3 H  s                 55      1.098130  8 H  s          
+     7     -1.077018  1 C  px                43      1.077018  6 C  px         
+ 
+ Vector   30  Occ=0.000000D+00  E= 8.688124D-01  Symmetry=b1
+              MO Center=  4.3D-15, -8.1D-18, -1.6D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.597590  1 C  pz                45     -1.597590  6 C  pz         
+    19     -1.451285  3 H  s                 55      1.451285  8 H  s          
+    17      1.143315  2 H  s                 53     -1.143315  7 H  s          
+     7      0.883049  1 C  px                43      0.883049  6 C  px         
+     5     -0.687320  1 C  pz                26     -0.684001  4 C  px         
+ 
+ Vector   31  Occ=0.000000D+00  E= 8.814865D-01  Symmetry=a1
+              MO Center= -1.2D-15,  3.0D-17,  1.2D+00, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -2.366623  5 H  s                 28      2.321887  4 C  pz         
+    24     -0.896338  4 C  pz                 6      0.747294  1 C  s          
+    42      0.747294  6 C  s                 35      0.710213  5 H  s          
+    25      0.617774  4 C  s                 21     -0.604905  4 C  s          
+     7     -0.391498  1 C  px                43      0.391498  6 C  px         
+ 
+ Vector   32  Occ=0.000000D+00  E= 9.300733D-01  Symmetry=a1
+              MO Center=  5.2D-16, -2.1D-16, -1.7D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      1.450458  4 C  s                 19     -1.125088  3 H  s          
+    55     -1.125088  8 H  s                  6      0.986474  1 C  s          
+    42      0.986474  6 C  s                  7      0.867397  1 C  px         
+    43     -0.867397  6 C  px                 2     -0.691022  1 C  s          
+    38     -0.691022  6 C  s                 17     -0.606399  2 H  s          
+ 
+ Vector   33  Occ=0.000000D+00  E= 9.475574D-01  Symmetry=b1
+              MO Center= -3.5D-15, -5.0D-17, -3.9D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      2.582639  4 C  px                 7      1.434236  1 C  px         
+    43      1.434236  6 C  px                17     -1.137535  2 H  s          
+    53      1.137535  7 H  s                  9     -1.131585  1 C  pz         
+    45      1.131585  6 C  pz                 6     -1.047775  1 C  s          
+    42      1.047775  6 C  s                 19     -0.696168  3 H  s          
+ 
+ Vector   34  Occ=0.000000D+00  E= 1.012077D+00  Symmetry=b1
+              MO Center=  6.2D-15, -6.9D-17, -1.7D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.147133  1 C  s                 42     -4.147133  6 C  s          
+    26     -2.585887  4 C  px                 2     -1.392914  1 C  s          
+    38      1.392914  6 C  s                  7     -0.743497  1 C  px         
+    43     -0.743497  6 C  px                17     -0.655361  2 H  s          
+    53      0.655361  7 H  s                 19     -0.582730  3 H  s          
+ 
+ Vector   35  Occ=0.000000D+00  E= 1.121951D+00  Symmetry=b1
+              MO Center= -8.1D-16,  1.4D-17, -3.3D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      3.426464  4 C  px                 9     -2.401597  1 C  pz         
+    45      2.401597  6 C  pz                 6     -2.051000  1 C  s          
+    42      2.051000  6 C  s                 19      0.769800  3 H  s          
+    55     -0.769800  8 H  s                 17     -0.668465  2 H  s          
+    53      0.668465  7 H  s                 18      0.566084  3 H  s          
+ 
+ Vector   36  Occ=0.000000D+00  E= 1.142663D+00  Symmetry=a1
+              MO Center= -1.3D-14, -1.2D-17,  3.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      5.900483  4 C  s                  6     -3.482659  1 C  s          
+    42     -3.482659  6 C  s                 21     -1.529561  4 C  s          
+     2      1.026622  1 C  s                 38      1.026622  6 C  s          
+     9     -0.906502  1 C  pz                45     -0.906502  6 C  pz         
+     7      0.666599  1 C  px                43     -0.666599  6 C  px         
+ 
+ Vector   37  Occ=0.000000D+00  E= 1.325929D+00  Symmetry=a1
+              MO Center=  1.7D-15, -6.2D-18,  3.0D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      4.804745  4 C  pz                25     -3.700914  4 C  s          
+     6      3.192136  1 C  s                 42      3.192136  6 C  s          
+     7     -1.833731  1 C  px                43      1.833731  6 C  px         
+    36     -1.464407  5 H  s                  9     -1.452669  1 C  pz         
+    45     -1.452669  6 C  pz                21      0.853267  4 C  s          
+ 
+ Vector   38  Occ=0.000000D+00  E= 1.385096D+00  Symmetry=a2
+              MO Center= -3.8D-17,  3.9D-18,  7.9D-02, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.015955  4 C  dxy               11     -0.593627  1 C  dxy        
+    47     -0.593627  6 C  dxy               14      0.495927  1 C  dyz        
+    50     -0.495927  6 C  dyz                4     -0.135300  1 C  py         
+    40      0.135300  6 C  py         
+ 
+ Vector   39  Occ=0.000000D+00  E= 1.478302D+00  Symmetry=b2
+              MO Center=  1.2D-15,  5.3D-18,  1.7D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.186783  4 C  dyz               11      0.716035  1 C  dxy        
+    47     -0.716035  6 C  dxy               14      0.244057  1 C  dyz        
+    50      0.244057  6 C  dyz               23      0.144841  4 C  py         
+     4      0.053246  1 C  py                40      0.053246  6 C  py         
+    27     -0.051846  4 C  py         
+ 
+ Vector   40  Occ=0.000000D+00  E= 1.707307D+00  Symmetry=a2
+              MO Center=  5.0D-15, -6.0D-17, -2.0D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      0.972016  1 C  dyz               50     -0.972016  6 C  dyz        
+    11      0.745555  1 C  dxy               47      0.745555  6 C  dxy        
+     8     -0.046443  1 C  py                44      0.046443  6 C  py         
+     4      0.032172  1 C  py                40     -0.032172  6 C  py         
+ 
+ Vector   41  Occ=0.000000D+00  E= 1.748061D+00  Symmetry=b2
+              MO Center= -6.5D-15,  5.2D-17, -1.4D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      1.194517  1 C  dyz               50      1.194517  6 C  dyz        
+    33     -0.417132  4 C  dyz               27     -0.150229  4 C  py         
+     8      0.106413  1 C  py                44      0.106413  6 C  py         
+    23     -0.079890  4 C  py                 4     -0.048399  1 C  py         
+    40     -0.048399  6 C  py         
+ 
+ Vector   42  Occ=0.000000D+00  E= 1.878364D+00  Symmetry=a1
+              MO Center=  1.7D-15,  7.6D-17,  1.4D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      1.584048  4 C  s                 32     -0.652518  4 C  dyy        
+    34      0.526636  4 C  dzz               13     -0.518691  1 C  dyy        
+    49     -0.518691  6 C  dyy                7      0.502139  1 C  px         
+    43     -0.502139  6 C  px                28     -0.489864  4 C  pz         
+    21     -0.455578  4 C  s                 35     -0.428338  5 H  s          
+ 
+ Vector   43  Occ=0.000000D+00  E= 1.918223D+00  Symmetry=b1
+              MO Center= -9.7D-16,  3.3D-18,  2.7D-03, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.116981  4 C  dxz               26     -0.531814  4 C  px         
+    15      0.451231  1 C  dzz               51     -0.451231  6 C  dzz        
+    16     -0.406581  2 H  s                 52      0.406581  7 H  s          
+    10     -0.400554  1 C  dxx               46      0.400554  6 C  dxx        
+     3     -0.270794  1 C  px                39     -0.270794  6 C  px         
+ 
+ Vector   44  Occ=0.000000D+00  E= 1.954984D+00  Symmetry=a1
+              MO Center=  1.1D-15, -9.5D-18,  1.5D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      1.205644  4 C  pz                25     -0.818059  4 C  s          
+    12      0.727418  1 C  dxz               48     -0.727418  6 C  dxz        
+    35     -0.566959  5 H  s                 29     -0.535841  4 C  dxx        
+    34      0.486510  4 C  dzz               21      0.461366  4 C  s          
+     6      0.374202  1 C  s                 42      0.374202  6 C  s          
+ 
+ Vector   45  Occ=0.000000D+00  E= 2.140517D+00  Symmetry=b1
+              MO Center=  1.3D-15,  3.4D-17, -1.4D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.269775  1 C  s                 42     -1.269775  6 C  s          
+    26     -0.898428  4 C  px                12      0.762604  1 C  dxz        
+    48      0.762604  6 C  dxz               13     -0.618942  1 C  dyy        
+    49      0.618942  6 C  dyy               18     -0.557648  3 H  s          
+    54      0.557648  8 H  s                 15      0.329000  1 C  dzz        
+ 
+ Vector   46  Occ=0.000000D+00  E= 2.208672D+00  Symmetry=b2
+              MO Center= -1.8D-16, -9.9D-18,  3.6D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.288523  4 C  dyz               11     -1.091455  1 C  dxy        
+    47      1.091455  6 C  dxy               27     -0.438209  4 C  py         
+     8      0.248659  1 C  py                44      0.248659  6 C  py         
+    14      0.233511  1 C  dyz               50      0.233511  6 C  dyz        
+    23     -0.100501  4 C  py                 4      0.025523  1 C  py         
+ 
+ Vector   47  Occ=0.000000D+00  E= 2.221835D+00  Symmetry=a1
+              MO Center= -2.0D-15,  1.3D-17, -1.6D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.663944  1 C  dxz               48     -0.663944  6 C  dxz        
+    15      0.624799  1 C  dzz               51      0.624799  6 C  dzz        
+    21      0.559382  4 C  s                 25     -0.544353  4 C  s          
+    16     -0.466969  2 H  s                 52     -0.466969  7 H  s          
+    32      0.414591  4 C  dyy                6      0.389316  1 C  s          
+ 
+ Vector   48  Occ=0.000000D+00  E= 2.332996D+00  Symmetry=b1
+              MO Center= -5.7D-15, -3.4D-17, -2.0D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.123845  1 C  dxz               48      1.123845  6 C  dxz        
+     6     -0.899150  1 C  s                 42      0.899150  6 C  s          
+     7      0.791088  1 C  px                43      0.791088  6 C  px         
+    22      0.594867  4 C  px                13      0.457673  1 C  dyy        
+    49     -0.457673  6 C  dyy               16      0.433024  2 H  s          
+ 
+ Vector   49  Occ=0.000000D+00  E= 2.459175D+00  Symmetry=a2
+              MO Center=  6.4D-16,  2.1D-17,  1.5D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.629339  4 C  dxy               11      0.878132  1 C  dxy        
+    47      0.878132  6 C  dxy               14     -0.620588  1 C  dyz        
+    50      0.620588  6 C  dyz                8     -0.129188  1 C  py         
+    44      0.129188  6 C  py                 4     -0.086018  1 C  py         
+    40      0.086018  6 C  py         
+ 
+ Vector   50  Occ=0.000000D+00  E= 2.544212D+00  Symmetry=a1
+              MO Center= -1.7D-15,  1.7D-17,  7.4D-02, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      3.129233  4 C  s                  6     -1.842098  1 C  s          
+    42     -1.842098  6 C  s                 28     -0.968728  4 C  pz         
+    32     -0.832374  4 C  dyy                7      0.738536  1 C  px         
+    43     -0.738536  6 C  px                10     -0.679052  1 C  dxx        
+    46     -0.679052  6 C  dxx               13      0.546774  1 C  dyy        
+ 
+ Vector   51  Occ=0.000000D+00  E= 2.781456D+00  Symmetry=b1
+              MO Center=  3.1D-15, -9.2D-19,  1.4D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31     -1.986705  4 C  dxz               26      1.837413  4 C  px         
+     6     -1.437737  1 C  s                 42      1.437737  6 C  s          
+     9     -0.774544  1 C  pz                45      0.774544  6 C  pz         
+    10     -0.700884  1 C  dxx               46      0.700884  6 C  dxx        
+    22      0.591318  4 C  px                 7      0.585709  1 C  px         
+ 
+ Vector   52  Occ=0.000000D+00  E= 2.907000D+00  Symmetry=a1
+              MO Center=  3.5D-15,  2.5D-18,  1.4D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      1.747237  4 C  s                 12      1.134931  1 C  dxz        
+    48     -1.134931  6 C  dxz               29      1.045457  4 C  dxx        
+     6     -0.893102  1 C  s                 42     -0.893102  6 C  s          
+    34     -0.816603  4 C  dzz               28     -0.756706  4 C  pz         
+     7      0.527041  1 C  px                43     -0.527041  6 C  px         
+ 
+ Vector   53  Occ=0.000000D+00  E= 4.080901D+00  Symmetry=a1
+              MO Center= -1.3D-13, -3.4D-19,  6.6D-02, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      1.964956  4 C  s                  2      1.726785  1 C  s          
+    38      1.726785  6 C  s                 32     -1.183113  4 C  dyy        
+    34     -1.133883  4 C  dzz               29     -1.084569  4 C  dxx        
+    15     -0.982425  1 C  dzz               51     -0.982425  6 C  dzz        
+    13     -0.976638  1 C  dyy               49     -0.976638  6 C  dyy        
+ 
+ Vector   54  Occ=0.000000D+00  E= 4.156034D+00  Symmetry=b1
+              MO Center=  1.6D-13, -2.0D-17, -2.1D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      2.112558  1 C  s                 38     -2.112558  6 C  s          
+     6      1.397836  1 C  s                 10     -1.401868  1 C  dxx        
+    42     -1.397836  6 C  s                 46      1.401868  6 C  dxx        
+    13     -1.301436  1 C  dyy               15     -1.305459  1 C  dzz        
+    49      1.301436  6 C  dyy               51      1.305459  6 C  dzz        
+ 
+ Vector   55  Occ=0.000000D+00  E= 4.383931D+00  Symmetry=a1
+              MO Center= -2.4D-14,  1.3D-18,  1.9D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      2.212183  4 C  s                 25      2.210254  4 C  s          
+    29     -1.932722  4 C  dxx               34     -1.480857  4 C  dzz        
+     6     -1.427963  1 C  s                 42     -1.427963  6 C  s          
+    32     -1.356486  4 C  dyy                2     -1.311905  1 C  s          
+    38     -1.311905  6 C  s                 10      1.087728  1 C  dxx        
+ 
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      3      4      5      6      7      8      9     10
+ overlap   0.967  1.000  0.967  0.998  0.999  0.998  0.999  1.000  1.000  1.000
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     11     12     13     14     15     16     17     18     19     20
+ overlap   0.985  0.999  0.984  0.987  0.988  0.999  1.000  0.999  1.000  1.000
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     21     22     23     25     24     26     28     27     29     30
+ overlap   1.000  1.000  0.975  0.999  0.992  0.992  0.999  0.976  0.997  1.000
+
+
+   alpha     31     32     33     34     35     36     37     38     39     40
+    beta     31     32     33     34     35     36     37     38     39     40
+ overlap   0.997  0.999  0.999  1.000  1.000  0.999  1.000  1.000  0.998  1.000
+
+
+   alpha     41     42     43     44     45     46     47     48     49     50
+    beta     41     42     43     44     45     46     47     48     49     50
+ overlap   0.999  0.990  0.999  0.992  0.995  0.999  0.999  0.996  1.000  0.999
+
+
+   alpha     51     52     53     54     55
+    beta     51     52     53     54     55
+ overlap   1.000  1.000  0.999  1.000  0.999
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7823 (Exact =     0.7500)
+ 
+
+ center of mass
+ --------------
+ x =  -0.00000000 y =   0.00000000 z =   0.01402197
+
+ moments of inertia (a.u.)
+ ------------------
+          32.956100368337           0.000000000000           0.000000000000
+           0.000000000000         209.357428735927           0.000000000000
+           0.000000000000           0.000000000000         176.401328367590
+ 
+     Multipole analysis of the density
+     ---------------------------------
+ 
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -12.000000    -11.000000     23.000000
+ 
+     1   1 0 0      0.000000      0.000000      0.000000     -0.000000
+     1   0 1 0      0.000000      0.000000      0.000000      0.000000
+     1   0 0 1      0.029417      0.297778     -0.268360     -0.000000
+ 
+     2   2 0 0    -13.057064    -65.484941    -58.407650    110.835527
+     2   1 1 0      0.000000      0.000000      0.000000      0.000000
+     2   1 0 1     -0.000000     -0.000000     -0.000000     -0.000000
+     2   0 2 0    -16.001954     -9.089789     -6.912165      0.000000
+     2   0 1 1      0.000000      0.000000      0.000000      0.000000
+     2   0 0 2    -12.950424    -20.189863    -19.682288     26.921727
+ 
+
+ Parallel integral file used      10 records with       0 large values
+
+
+
+--------------------------------------------------------------------------------
+
+          ****************************
+          *** ORBITAL LOCALIZATION ***
+          ****************************
+
+                IAO-IBO localization
+                --------------------
+               (occ and virt orbitals)
+
+ UNRESTRICTED calculation
+
+ ======
+ Spin 1
+ ======
+                      Basis "iao basis" -> "iao basis" (cartesian)
+                      -----
+  C (Carbon)
+  ----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  7.42737049E+02  0.009164
+  1 S  1.36180025E+02  0.049361
+  1 S  3.80982635E+01  0.168538
+  1 S  1.30877818E+01  0.370563
+  1 S  5.08236865E+00  0.416492
+  1 S  2.09320008E+00  0.130334
+ 
+  2 S  3.04972395E+01 -0.013253
+  2 S  6.03619960E+00 -0.046992
+  2 S  1.87604634E+00 -0.033785
+  2 S  7.21782647E-01  0.250242
+  2 S  3.13470695E-01  0.595117
+  2 S  1.43686555E-01  0.240706
+ 
+  3 P  3.04972395E+01  0.003760
+  3 P  6.03619960E+00  0.037679
+  3 P  1.87604634E+00  0.173897
+  3 P  7.21782647E-01  0.418036
+  3 P  3.13470695E-01  0.425860
+  3 P  1.43686555E-01  0.101708
+ 
+  H (Hydrogen)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  3.55232212E+01  0.009164
+  1 S  6.51314373E+00  0.049361
+  1 S  1.82214290E+00  0.168538
+  1 S  6.25955266E-01  0.370563
+  1 S  2.43076747E-01  0.416492
+  1 S  1.00112428E-01  0.130334
+ 
+
+
+ Summary of "iao basis" -> "iao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           STO-6G                  3        5   2s1p
+ H                           STO-6G                  1        1   1s
+
+
+
+ IBO loc: largest element in C(iao,T) S C(iao) -1:          0.00000000
+ Significant deviations from zero may indicate
+ elevated numerical noise in the IAO generation
+
+
+ IBO loc: largest element in C(MO,T) C(MO) -1:          0.00000000
+ should be zero, for CMOs in the IAO basis
+
+           iter   Max. delocal   Mean delocal    Converge
+           ----   ------------   ------------    --------
+              1   6.2221048125   3.9203211801    0.00D+00
+              2   2.4899784549   1.8059074592    7.85D-01
+              3   2.0299572022   1.6763621491    3.03D-01
+              4   2.0299157899   1.6758137657    1.97D-02
+              5   2.0299156039   1.6758142444    6.02D-04
+              6   2.0299156263   1.6758142474    6.84D-06
+              7   2.0299156264   1.6758142474    6.10D-08
+              8   2.0299156264   1.6758142474    5.27D-09
+
+ IBO loc: largest element in C(MO,T) C(MO) -1:          0.00000000
+ should be zero, for IBOs in the IAO basis
+
+ IAO-IBO localized orbitals
+
+    1     -10.167032 1.000      1( 1.00)
+    2     -10.167032 1.000      6( 1.00)
+    3     -10.166338 1.000      4( 1.00)
+    4      -0.604638 1.000      6( 0.51)     4( 0.49)
+    5      -0.604638 1.000      1( 0.51)     4( 0.49)
+    6      -0.508921 1.000      1( 0.54)     3( 0.46)
+    7      -0.508921 1.000      6( 0.54)     8( 0.46)
+    8      -0.506698 1.000      6( 0.54)     7( 0.46)
+    9      -0.506698 1.000      1( 0.54)     2( 0.46)
+   10      -0.496862 1.000      4( 0.52)     5( 0.48)
+   11      -0.254260 1.000      1( 0.78)     4( 0.20)     6( 0.01)
+   12      -0.254260 1.000      6( 0.78)     4( 0.20)     1( 0.01)
+ 
+
+ IBO localization (occ): IBOs will be stored
+ in file locorb.movecs, number 
+          1  to         12
+
+
+ IBO loc: largest element in C(iao,T) S C(iao) -1:          0.00000000
+ Significant deviations from zero may indicate
+ elevated numerical noise in the IAO generation
+
+ non-zero singular values:          8
+
+ IBO loc: largest element in C(MO,T) C(MO) -1:          0.00000000
+ should be zero, for CMOs in the IAO basis
+
+           iter   Max. delocal   Mean delocal    Converge
+           ----   ------------   ------------    --------
+              1   5.8115812430   4.1708553446    0.00D+00
+              2   3.1080537183   2.4265901890    7.10D-01
+              3   2.2994264172   2.0571669611    5.23D-01
+              4   2.2982620673   2.0448242984    1.07D-01
+              5   2.2982608429   2.0448237952    1.67D-03
+              6   2.2982608423   2.0448237677    5.11D-05
+              7   2.2982608423   2.0448237679    2.11D-06
+              8   2.2982608423   2.0448237679    2.71D-08
+              9   2.2982608423   2.0448237679    0.00D+00
+
+ IBO loc: largest element in C(MO,T) C(MO) -1:          0.00000000
+ should be zero, for IBOs in the IAO basis
+
+ IAO-IBO localized orbitals
+
+    1       0.106693 0.000      4( 0.59)     1( 0.20)     6( 0.20)
+    2       0.440568 0.000      2( 0.53)     1( 0.46)
+    3       0.440568 0.000      7( 0.53)     6( 0.46)
+    4       0.441301 0.000      8( 0.54)     6( 0.46)
+    5       0.441301 0.000      3( 0.54)     1( 0.46)
+    6       0.451580 0.000      5( 0.52)     4( 0.48)
+    7       0.553018 0.000      4( 0.51)     1( 0.49)
+    8       0.553018 0.000      4( 0.51)     6( 0.49)
+ 
+
+ IBO localization (vir): IBOs will be stored
+ in file locorb.movecs, number 
+         13  to         20
+
+ IBO transformation (occ.) written to file 
+ ./testjob.lmotrans_A
+
+ ======
+ Spin 2
+ ======
+
+ IBO loc: largest element in C(iao,T) S C(iao) -1:          0.00000000
+ Significant deviations from zero may indicate
+ elevated numerical noise in the IAO generation
+
+
+ IBO loc: largest element in C(MO,T) C(MO) -1:          0.00000000
+ should be zero, for CMOs in the IAO basis
+
+           iter   Max. delocal   Mean delocal    Converge
+           ----   ------------   ------------    --------
+              1   6.4228858636   4.0514866117    0.00D+00
+              2   2.5165640875   1.9026102649    7.85D-01
+              3   2.3650454245   1.7690977529    2.91D-01
+              4   2.3650454245   1.7685445681    3.00D-02
+              5   2.3650454245   1.7685448902    8.83D-04
+              6   2.3650454245   1.7685448943    8.00D-06
+              7   2.3650454245   1.7685448943    4.83D-08
+              8   2.3650454245   1.7685448943    3.73D-09
+
+ IBO loc: largest element in C(MO,T) C(MO) -1:          0.00000000
+ should be zero, for IBOs in the IAO basis
+
+ IAO-IBO localized orbitals
+
+    1     -10.169001 1.000      4( 1.00)
+    2     -10.159296 1.000      6( 1.00)
+    3     -10.159296 1.000      1( 1.00)
+    4      -0.597440 1.000      4( 0.51)     1( 0.49)
+    5      -0.597440 1.000      4( 0.51)     6( 0.49)
+    6      -0.500868 1.000      4( 0.52)     5( 0.47)
+    7      -0.495381 1.000      1( 0.52)     3( 0.48)
+    8      -0.495381 1.000      6( 0.52)     8( 0.48)
+    9      -0.493757 1.000      6( 0.52)     7( 0.48)
+   10      -0.493757 1.000      1( 0.52)     2( 0.48)
+   11      -0.283542 1.000      4( 0.58)     1( 0.21)     6( 0.21)
+ 
+
+ IBO localization (occ): IBOs will be stored
+ in file locorb.movecs, number 
+          1  to         11
+
+
+ IBO loc: largest element in C(iao,T) S C(iao) -1:          0.00000000
+ Significant deviations from zero may indicate
+ elevated numerical noise in the IAO generation
+
+ non-zero singular values:          9
+
+ IBO loc: largest element in C(MO,T) C(MO) -1:          0.00000000
+ should be zero, for CMOs in the IAO basis
+
+           iter   Max. delocal   Mean delocal    Converge
+           ----   ------------   ------------    --------
+              1   4.7244222478   3.8860164103    0.00D+00
+              2   2.7123995102   2.3187188707    7.57D-01
+              3   2.0288413207   1.9156381084    7.36D-01
+              4   2.0200410553   1.9103293579    6.91D-02
+              5   2.0200397235   1.9103200006    3.24D-03
+              6   2.0200397660   1.9103199885    1.85D-04
+              7   2.0200397661   1.9103199884    1.11D-05
+              8   2.0200397661   1.9103199884    6.74D-07
+              9   2.0200397661   1.9103199884    4.38D-08
+             10   2.0200397661   1.9103199884    3.73D-09
+
+ IBO loc: largest element in C(MO,T) C(MO) -1:          0.00000000
+ should be zero, for IBOs in the IAO basis
+
+ IAO-IBO localized orbitals
+
+    1       0.059594 0.000      6( 0.77)     4( 0.21)     1( 0.01)
+    2       0.059594 0.000      1( 0.77)     4( 0.21)     6( 0.01)
+    3       0.446191 0.000      5( 0.52)     4( 0.47)
+    4       0.452446 0.000      7( 0.52)     6( 0.48)
+    5       0.452446 0.000      2( 0.52)     1( 0.48)
+    6       0.453454 0.000      8( 0.52)     6( 0.48)
+    7       0.453454 0.000      3( 0.52)     1( 0.48)
+    8       0.560559 0.000      6( 0.51)     4( 0.49)
+    9       0.560559 0.000      1( 0.51)     4( 0.49)
+ 
+
+ IBO localization (vir): IBOs will be stored
+ in file locorb.movecs, number 
+         12  to         20
+
+ IBO transformation (occ.) written to file 
+ ./testjob.lmotrans_B
+
+ Exiting Localization driver routine
+
+ Task  times  cpu:        0.6s     wall:        0.6s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+ Summary of allocated global arrays
+-----------------------------------
+  No active global arrays
+
+
+MA_summarize_allocated_blocks: starting scan ...
+MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
+MA usage statistics:
+
+	allocation statistics:
+					      heap	     stack
+					      ----	     -----
+	current number of blocks	         0	         0
+	maximum number of blocks	        23	        57
+	current total bytes		         0	         0
+	maximum total bytes		   4124576	  22514760
+	maximum total K-bytes		      4125	     22515
+	maximum total M-bytes		         5	        23
+ 
+ 
+                                     CITATION
+                                     --------
+                Please cite the following reference when publishing
+                           results obtained with NWChem:
+ 
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+ 
+                                      AUTHORS
+                                      -------
+  E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
+       A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
+   H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
+    K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
+     M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
+     S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
+      V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
+        J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
+        A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
+     D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
+     B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis,
+     A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
+   H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
+    K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
+   H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
+   A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
+   R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
+   K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
+                               A. T. Wong, Z. Zhang.
+
+ Total times  cpu:        0.6s     wall:        0.6s
diff --git a/src/property/aor_r1_beta_anl.F b/src/property/aor_r1_beta_anl.F
index 0841c8d5df..c56ac8ea8f 100644
--- a/src/property/aor_r1_beta_anl.F
+++ b/src/property/aor_r1_beta_anl.F
@@ -234,7 +234,7 @@ c       ----------------------------------------------
      &      g_tran))            ! create g_tran
      &      call errquit (trim(cstemp),0,GA_ERR)
           if (debug) write (luout,*) 'g_tran allocated'
-          call util_file_name('lmotrans',.true.,.true.,lmotrans)
+          call util_file_name('lmotrans',.false.,.false.,lmotrans)
           if(.not.file_read_ga(lmotrans,g_tran)) call errquit
      $      ('aor_r1_beta_anl: could not read lmotrans',0, DISK_ERR)
         end if                  ! lmo
diff --git a/src/property/ibo_localization.F b/src/property/ibo_localization.F
index db5b52c44b..269a51fd8d 100644
--- a/src/property/ibo_localization.F
+++ b/src/property/ibo_localization.F
@@ -86,11 +86,6 @@ c     local variables:
       integer ga_create_atom_blocked
       external ga_create_atom_blocked
 
-
-      character*(256) lmotrans
-      logical file_write_ga
-      external file_write_ga
-
       character*(16) pname
 
 c     =================================================================
@@ -697,15 +692,6 @@ c         swap LMOs in IAO basis, for the analysis below
 
       call ga_sync
 
-c     write transformation to scratch file
-
-      call util_file_name('lmotrans',.true.,.true.,lmotrans)
-      if(.not.file_write_ga(lmotrans,g_tmp1)) call errquit
-     &  (pname//': could not write lmotrans',0, DISK_ERR)
-
-      if (debug) write (luout,*)
-     &  pname//': lmos reordered and lmotrans written'
-
 c     transform CMOs to re-ordered LMOs
 
       if (.not. ga_create(MT_DBL, nbf, n2 , 'loc:tmp2',
diff --git a/src/property/localization_driver.F b/src/property/localization_driver.F
index 438e24f778..df060f5083 100644
--- a/src/property/localization_driver.F
+++ b/src/property/localization_driver.F
@@ -374,12 +374,13 @@ c          (occ-occ transformation only)
      &           UNKNOWN_ERR)
              end if
 
-             call util_file_name(filename,.true.,.true.,lmotrans)
+             call util_file_name(filename,.false.,.false.,lmotrans)
              if(.not.file_write_ga(lmotrans,g_t)) call errquit
      &         (pname//' pmloc: could not write lmotrans',1, DISK_ERR)
 
-             if (debug) write (luout,*)
-     &         pname//': pmloc lmotrans written'
+             if (master) write (luout,'(1x,a/1x,a)')
+     &         'PM transformation (occ.) written to file ',
+     &         trim(lmotrans)
 
              if (.not. ga_destroy(g_t)) call errquit(
      &         pname//' pmloc: error destroying g_t',1, GA_ERR)
@@ -710,12 +711,13 @@ c          (occ-occ transformation only)
      &           UNKNOWN_ERR)
              end if
 
-             call util_file_name(filename,.true.,.true.,lmotrans)
+             call util_file_name(filename,.false.,.false.,lmotrans)
              if(.not.file_write_ga(lmotrans,g_t)) call errquit
      &         (pname//' ibo: could not write lmotrans',1, DISK_ERR)
 
-             if (debug) write (luout,*)
-     &         pname//': ibo lmotrans written'
+             if (master) write (luout,'(1x,a/1x,a)')
+     &         'IBO transformation (occ.) written to file ',
+     &         trim(lmotrans)
 
              if (.not. ga_destroy(g_t)) call errquit(
      &         pname//' ibo: error destroying g_t',1, GA_ERR)
@@ -769,7 +771,7 @@ c     Localization done. return
 c     ---------------------------------------
       
       if (oprint) then
-        write (LuOut,*) 'Exiting Localization driver routine'
+        write (LuOut,'(/1x,a)') 'Exiting Localization driver routine'
       endif
 
 c     ==================================================================
diff --git a/src/property/pm_localization.F b/src/property/pm_localization.F
index 04d24fc9c8..d877f1cc7b 100644
--- a/src/property/pm_localization.F
+++ b/src/property/pm_localization.F
@@ -65,13 +65,6 @@ c     local variables:
       parameter (small=1d-8)
 
       double precision minval, swap
-c      integer l_val, k_val
-
-c$$$      logical int_normalize
-c$$$      external int_normalize
-c$$$
-c$$$      integer ga_create_atom_blocked
-c$$$      external ga_create_atom_blocked
 
       character*(15) pname
 
@@ -154,9 +147,6 @@ c     the Fock matrix was diagonal in the basis of input MOs.
           eval(s) = c(s,2)
         end do
 
-c       write(6,*) 'transformed the MO energies'
-c       write(6,*) (eval(t), t = 1,nloc)
-
         do ss = 1, nloc -1
           s = iloc(ss)
           minval = eval(s)

From 00edcfe3067b869fe963c7eaa218f8ea08c9aaca Mon Sep 17 00:00:00 2001
From: Jochen Autschbach <jochena@buffalo.edu>
Date: Thu, 28 Dec 2023 11:09:01 -0500
Subject: [PATCH 194/407] added another localization test (PM, unrestricted,
 occ+vir) and fixed inconsistency in prp.F re. dipole moment when localization
 is requested.

---
 QA/doafewqmtests.mpi                          |    1 +
 .../localize-ibo-allyl/localize-ibo-allyl.out |  427 ++---
 .../localize-pm-allyl/localize-pm-allyl.nw    |   29 +
 .../localize-pm-allyl/localize-pm-allyl.out   | 1531 +++++++++++++++++
 src/property/prop_input.F                     |    2 +-
 src/property/prp.F                            |    3 +-
 6 files changed, 1788 insertions(+), 205 deletions(-)
 create mode 100644 QA/tests/localize-pm-allyl/localize-pm-allyl.nw
 create mode 100644 QA/tests/localize-pm-allyl/localize-pm-allyl.out

diff --git a/QA/doafewqmtests.mpi b/QA/doafewqmtests.mpi
index 28408f28d0..7bcdfbe587 100755
--- a/QA/doafewqmtests.mpi
+++ b/QA/doafewqmtests.mpi
@@ -58,6 +58,7 @@ fi
 #--- localization tests
 ./runtests.mpi.unix procs $np localize-ibo-aa
 ./runtests.mpi.unix procs $np localize-ibo-allyl
+./runtests.mpi.unix procs $np localize-pm-allyl
 #
 #--- relativity tests
 ./runtests.mpi.unix procs $np x2c-h2se
diff --git a/QA/tests/localize-ibo-allyl/localize-ibo-allyl.out b/QA/tests/localize-ibo-allyl/localize-ibo-allyl.out
index 6f2442a105..1a483d94de 100644
--- a/QA/tests/localize-ibo-allyl/localize-ibo-allyl.out
+++ b/QA/tests/localize-ibo-allyl/localize-ibo-allyl.out
@@ -1,5 +1,4 @@
-running on 6 processors
- argument  1 = allyl_radical.nw
+ argument  1 = /home/workspace/jochena/nwchem/loc-unr-pr/QA/tests/localize-ibo-allyl/localize-ibo-allyl.nw
                                          
                                          
  
@@ -39,19 +38,19 @@ running on 6 processors
 
     hostname        = ja04
     program         = /home/workspace/jochena/nwchem/loc-unr-pr/bin/LINUX64/nwchem
-    date            = Wed Dec 27 15:42:46 2023
+    date            = Thu Dec 28 11:01:01 2023
 
-    compiled        = Wed_Dec_27_15:35:48_2023
+    compiled        = Thu_Dec_28_11:00:19_2023
     source          = /home/workspace/jochena/nwchem/loc-unr-pr
     nwchem branch   = 7.2.1
     nwchem revision = nwchem_on_git-5262-g4cee1d3a03
     ga revision     = 5.8.0
     use scalapack   = F
-    input           = allyl_radical.nw
+    input           = /home/workspace/jochena/nwchem/loc-unr-pr/QA/tests/localize-ibo-allyl/localize-ibo-allyl.nw
     prefix          = testjob.
     data base       = ./testjob.db
     status          = startup
-    nproc           =        5
+    nproc           =        3
     time left       =     -1s
 
 
@@ -59,8 +58,8 @@ running on 6 processors
            Memory information
            ------------------
 
-    heap     =     26214400 doubles =      200.0 Mbytes
-    stack    =     26214397 doubles =      200.0 Mbytes
+    heap     =     26214396 doubles =      200.0 Mbytes
+    stack    =     26214401 doubles =      200.0 Mbytes
     global   =     52428800 doubles =      400.0 Mbytes (distinct from heap & stack)
     total    =    104857597 doubles =      800.0 Mbytes
     verify   = yes
@@ -71,7 +70,7 @@ running on 6 processors
            ---------------------
  
   0 permanent = .
-  0 scratch   = /tmp
+  0 scratch   = .
  
  
  
@@ -441,12 +440,12 @@ running on 6 processors
     16 b1         17 a1         18 b1         19 a1         20 b1      
     21 b1         22 a1      
  
-   Time after variat. SCF:      0.1
-   Time prior to 1st pass:      0.1
+   Time after variat. SCF:      0.3
+   Time prior to 1st pass:      0.3
 
- Integral file          = /tmp/testjob.aoints.0
+ Integral file          = ./testjob.aoints.0
  Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      5        Max. records in file   =  27610
+ Max. records in memory =      7        Max. records in file   = 866317
  No. of bits per label  =      8        No. of bits per value  =     64
 
 
@@ -456,45 +455,45 @@ running on 6 processors
 File balance: exchanges=     0  moved=     0  time=   0.0
 
 
- Grid_pts file          = /tmp/testjob.gridpts.0
+ Grid_pts file          = ./testjob.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     15        Max. recs in file   =    147215
+ Max. records in memory =     24        Max. recs in file   =   4619938
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       25.70            25698824
-          Stack Space remaining (MW):       26.21            26213652
+           Heap Space remaining (MW):       25.46            25457148
+          Stack Space remaining (MW):       26.21            26213660
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -117.2264534786 -1.82D+02  4.20D-03  7.87D-02     0.2
+ d= 0,ls=0.0,diis     1   -117.2264534955 -1.82D+02  4.20D-03  7.87D-02     0.4
                                                      4.37D-03  7.80D-02
- d= 0,ls=0.0,diis     2   -117.2587196631 -3.23D-02  7.78D-04  1.26D-03     0.2
+ d= 0,ls=0.0,diis     2   -117.2587196811 -3.23D-02  7.78D-04  1.26D-03     0.4
                                                      1.07D-03  1.84D-03
- d= 0,ls=0.0,diis     3   -117.2598149263 -1.10D-03  4.64D-04  8.89D-04     0.3
+ d= 0,ls=0.0,diis     3   -117.2598149260 -1.10D-03  4.64D-04  8.89D-04     0.5
                                                      2.72D-04  3.90D-04
- d= 0,ls=0.0,diis     4   -117.2602063095 -3.91D-04  8.96D-05  3.18D-05     0.3
+ d= 0,ls=0.0,diis     4   -117.2602063094 -3.91D-04  8.96D-05  3.18D-05     0.6
                                                      2.25D-04  1.42D-04
- d= 0,ls=0.0,diis     5   -117.2602941371 -8.78D-05  1.43D-04  2.90D-05     0.4
+ d= 0,ls=0.0,diis     5   -117.2602941371 -8.78D-05  1.43D-04  2.90D-05     0.6
                                                      7.98D-05  6.96D-06
   Resetting Diis
- d= 0,ls=0.0,diis     6   -117.2603166651 -2.25D-05  3.71D-05  4.15D-06     0.4
+ d= 0,ls=0.0,diis     6   -117.2603166651 -2.25D-05  3.71D-05  4.15D-06     0.7
                                                      6.09D-05  7.84D-06
- d= 0,ls=0.0,diis     7   -117.2603215407 -4.88D-06  1.28D-05  2.23D-07     0.5
+ d= 0,ls=0.0,diis     7   -117.2603215407 -4.88D-06  1.28D-05  2.23D-07     0.7
                                                      8.81D-06  1.11D-07
- d= 0,ls=0.0,diis     8   -117.2603216043 -6.36D-08  4.92D-06  1.14D-07     0.5
+ d= 0,ls=0.0,diis     8   -117.2603216042 -6.36D-08  4.92D-06  1.14D-07     0.8
                                                      6.04D-06  1.72D-07
 
 
-         Total DFT energy =     -117.260321604256
-      One electron energy =     -284.181892325080
-           Coulomb energy =      120.312079357638
-    Exchange-Corr. energy =      -18.079953401880
+         Total DFT energy =     -117.260321604226
+      One electron energy =     -284.181892305191
+           Coulomb energy =      120.312079336051
+    Exchange-Corr. energy =      -18.079953400152
  Nuclear repulsion energy =       64.689444765066
 
- Numeric. integr. density =       23.000000853283
+ Numeric. integr. density =       23.000000853201
 
-     Total iterative time =      0.4s
+     Total iterative time =      0.5s
 
 
  
@@ -513,21 +512,21 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     ------------------------------------------
  
  Vector    1  Occ=1.000000D+00  E=-1.019144D+01  Symmetry=a1
-              MO Center= -5.4D-18,  0.0D+00,  3.9D-01, r^2= 1.8D-01
+              MO Center= -3.2D-14,  1.0D-27,  3.9D-01, r^2= 1.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     20      0.952067  4 C  s                  1      0.198740  1 C  s          
     37      0.198740  6 C  s                 21      0.046701  4 C  s          
  
  Vector    2  Occ=1.000000D+00  E=-1.019007D+01  Symmetry=b1
-              MO Center=  1.6D-10, -5.1D-18, -2.0D-01, r^2= 1.5D+00
+              MO Center=  2.9D-11,  7.8D-19, -2.0D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.701862  1 C  s                 37     -0.701862  6 C  s          
      2      0.035620  1 C  s                 38     -0.035620  6 C  s          
  
  Vector    3  Occ=1.000000D+00  E=-1.018994D+01  Symmetry=a1
-              MO Center= -1.6D-10,  1.5D-26, -1.4D-01, r^2= 1.5D+00
+              MO Center= -2.9D-11, -1.7D-26, -1.4D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.673109  1 C  s                 37      0.673109  6 C  s          
@@ -535,7 +534,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     38      0.034080  6 C  s          
  
  Vector    4  Occ=1.000000D+00  E=-7.875894D-01  Symmetry=a1
-              MO Center=  3.4D-17,  2.2D-32,  8.8D-02, r^2= 1.5D+00
+              MO Center=  5.0D-15, -2.5D-17,  8.8D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     21      0.309509  4 C  s                  2      0.226557  1 C  s          
@@ -545,7 +544,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     37     -0.116999  6 C  s                 35      0.078408  5 H  s          
  
  Vector    5  Occ=1.000000D+00  E=-6.775622D-01  Symmetry=b1
-              MO Center=  4.8D-16,  1.6D-16, -1.1D-01, r^2= 2.6D+00
+              MO Center= -5.4D-15, -2.6D-16, -1.1D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      0.291922  1 C  s                 38     -0.291922  6 C  s          
@@ -555,7 +554,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     54     -0.110854  8 H  s                 16      0.097001  2 H  s          
  
  Vector    6  Occ=1.000000D+00  E=-5.546573D-01  Symmetry=a1
-              MO Center= -3.2D-15,  1.4D-17,  4.6D-02, r^2= 2.8D+00
+              MO Center=  1.1D-15,  7.9D-17,  4.6D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     21      0.244705  4 C  s                 25      0.225790  4 C  s          
@@ -565,7 +564,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      5      0.138568  1 C  pz                41      0.138568  6 C  pz         
  
  Vector    7  Occ=1.000000D+00  E=-4.739162D-01  Symmetry=a1
-              MO Center=  1.8D-15, -5.4D-32,  1.8D-01, r^2= 2.9D+00
+              MO Center=  2.1D-15,  2.1D-17,  1.8D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     24      0.272435  4 C  pz                 3      0.258895  1 C  px         
@@ -575,7 +574,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     19      0.110893  3 H  s                 55      0.110893  8 H  s          
  
  Vector    8  Occ=1.000000D+00  E=-4.318944D-01  Symmetry=b1
-              MO Center=  5.9D-16, -8.2D-18, -4.1D-01, r^2= 2.4D+00
+              MO Center= -9.1D-15, -4.1D-18, -4.1D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.304576  1 C  pz                41     -0.304576  6 C  pz         
@@ -585,7 +584,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     39     -0.130192  6 C  px                 9      0.126798  1 C  pz         
  
  Vector    9  Occ=1.000000D+00  E=-3.826093D-01  Symmetry=b1
-              MO Center=  9.6D-15, -4.4D-18,  4.8D-03, r^2= 3.3D+00
+              MO Center=  6.4D-15, -1.1D-18,  4.8D-03, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.319026  1 C  px                39      0.319026  6 C  px         
@@ -595,7 +594,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     43      0.125357  6 C  px                 5      0.120630  1 C  pz         
  
  Vector   10  Occ=1.000000D+00  E=-3.580975D-01  Symmetry=a1
-              MO Center= -8.6D-15, -1.4D-17,  1.3D-01, r^2= 2.8D+00
+              MO Center= -1.9D-15,  1.4D-17,  1.3D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     24      0.325098  4 C  pz                 5     -0.253720  1 C  pz         
@@ -605,7 +604,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     52      0.167195  7 H  s                 28      0.095924  4 C  pz         
  
  Vector   11  Occ=1.000000D+00  E=-3.155329D-01  Symmetry=b2
-              MO Center= -7.5D-15, -4.9D-16,  5.4D-02, r^2= 1.9D+00
+              MO Center=  5.3D-15, -1.5D-16,  5.4D-02, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     23      0.352195  4 C  py                 4      0.315364  1 C  py         
@@ -613,7 +612,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     44      0.215742  6 C  py                27      0.205267  4 C  py         
  
  Vector   12  Occ=1.000000D+00  E=-1.929868D-01  Symmetry=a2
-              MO Center=  5.8D-15, -1.4D-17, -1.9D-01, r^2= 2.6D+00
+              MO Center= -5.9D-15,  2.9D-16, -1.9D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      4      0.435275  1 C  py                40     -0.435275  6 C  py         
@@ -621,7 +620,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     30      0.053428  4 C  dxy        
  
  Vector   13  Occ=0.000000D+00  E= 4.890987D-02  Symmetry=b2
-              MO Center=  1.5D-15, -2.7D-16,  1.8D-01, r^2= 2.3D+00
+              MO Center=  4.0D-16, -4.2D-16,  1.8D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     27      0.742887  4 C  py                23      0.494038  4 C  py         
@@ -631,7 +630,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     14      0.029054  1 C  dyz               50      0.029054  6 C  dyz        
  
  Vector   14  Occ=0.000000D+00  E= 1.104751D-01  Symmetry=a1
-              MO Center= -1.6D-14,  9.3D-18,  6.1D-01, r^2= 5.6D+00
+              MO Center=  5.4D-16, -3.1D-17,  6.1D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      1.062176  3 H  s                 55      1.062176  8 H  s          
@@ -641,7 +640,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     28     -0.422910  4 C  pz                17      0.361915  2 H  s          
  
  Vector   15  Occ=0.000000D+00  E= 1.344455D-01  Symmetry=a1
-              MO Center=  5.9D-15, -2.9D-17, -7.2D-01, r^2= 4.8D+00
+              MO Center=  3.9D-14, -1.4D-17, -7.2D-01, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     17      1.251323  2 H  s                 53      1.251323  7 H  s          
@@ -651,7 +650,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     28      0.278675  4 C  pz                 5      0.227735  1 C  pz         
  
  Vector   16  Occ=0.000000D+00  E= 1.506067D-01  Symmetry=b1
-              MO Center=  1.1D-14, -1.0D-16, -4.5D-01, r^2= 6.2D+00
+              MO Center= -4.1D-14,  1.3D-16, -4.5D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      1.774875  1 C  s                 42     -1.774875  6 C  s          
@@ -661,7 +660,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     43      0.195376  6 C  px                 2      0.138501  1 C  s          
  
  Vector   17  Occ=0.000000D+00  E= 1.954423D-01  Symmetry=b1
-              MO Center=  1.9D-14,  4.7D-17, -2.9D-01, r^2= 6.4D+00
+              MO Center=  3.8D-16,  2.5D-18, -2.9D-01, r^2= 6.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      1.319508  3 H  s                 55     -1.319508  8 H  s          
@@ -671,7 +670,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      5     -0.238701  1 C  pz                41      0.238701  6 C  pz         
  
  Vector   18  Occ=0.000000D+00  E= 1.999659D-01  Symmetry=a1
-              MO Center= -3.5D-14,  4.1D-17,  7.5D-01, r^2= 5.3D+00
+              MO Center=  1.2D-14, -8.2D-18,  7.5D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     25      2.196924  4 C  s                 36     -1.558443  5 H  s          
@@ -681,7 +680,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     53     -0.703306  7 H  s                  6     -0.649042  1 C  s          
  
  Vector   19  Occ=0.000000D+00  E= 3.087357D-01  Symmetry=a1
-              MO Center=  2.7D-14,  3.6D-17, -2.0D-01, r^2= 4.9D+00
+              MO Center=  1.6D-15, -3.3D-17, -2.0D-01, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     25      3.443353  4 C  s                 28     -2.413506  4 C  pz         
@@ -691,7 +690,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     55     -0.863600  8 H  s                 17      0.503457  2 H  s          
  
  Vector   20  Occ=0.000000D+00  E= 3.730297D-01  Symmetry=b1
-              MO Center= -1.8D-14,  7.8D-18, -1.3D-01, r^2= 4.4D+00
+              MO Center= -1.2D-14, -1.5D-17, -1.3D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     26      3.400554  4 C  px                 6     -1.984631  1 C  s          
@@ -701,7 +700,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     53      1.070686  7 H  s                 22      0.359473  4 C  px         
  
  Vector   21  Occ=0.000000D+00  E= 4.993834D-01  Symmetry=b1
-              MO Center=  5.0D-15,  2.9D-16,  3.5D-01, r^2= 3.5D+00
+              MO Center=  6.5D-16,  3.9D-17,  3.5D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     26      1.032454  4 C  px                 7     -0.495359  1 C  px         
@@ -711,7 +710,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      5     -0.338940  1 C  pz                41      0.338940  6 C  pz         
  
  Vector   22  Occ=0.000000D+00  E= 5.173637D-01  Symmetry=a1
-              MO Center= -1.1D-16,  1.9D-16, -2.9D-01, r^2= 2.8D+00
+              MO Center=  7.8D-16,  1.7D-15, -2.9D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      7      0.582212  1 C  px                43     -0.582212  6 C  px         
@@ -721,7 +720,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      6     -0.245895  1 C  s                 42     -0.245895  6 C  s          
  
  Vector   23  Occ=0.000000D+00  E= 5.255651D-01  Symmetry=b2
-              MO Center=  9.0D-17, -2.6D-16, -1.4D-01, r^2= 3.1D+00
+              MO Center=  1.1D-15, -8.9D-16, -1.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      4      0.678296  1 C  py                40      0.678296  6 C  py         
@@ -731,7 +730,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     47      0.034594  6 C  dxy               14      0.031037  1 C  dyz        
  
  Vector   24  Occ=0.000000D+00  E= 5.897374D-01  Symmetry=a2
-              MO Center= -6.1D-16, -2.6D-15, -2.0D-01, r^2= 3.7D+00
+              MO Center= -6.0D-16, -6.1D-17, -2.0D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      8      0.872708  1 C  py                44     -0.872708  6 C  py         
@@ -740,7 +739,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     47      0.049938  6 C  dxy        
  
  Vector   25  Occ=0.000000D+00  E= 6.216112D-01  Symmetry=a1
-              MO Center= -1.2D-14,  9.7D-16,  5.9D-01, r^2= 2.4D+00
+              MO Center= -3.8D-15, -8.7D-16,  5.9D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     25      1.160720  4 C  s                 21     -0.593664  4 C  s          
@@ -750,7 +749,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     45      0.427398  6 C  pz                18     -0.301836  3 H  s          
  
  Vector   26  Occ=0.000000D+00  E= 6.440811D-01  Symmetry=a1
-              MO Center= -7.8D-16,  4.3D-17, -3.8D-01, r^2= 3.4D+00
+              MO Center=  4.7D-14,  9.1D-17, -3.8D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     25      0.879404  4 C  s                  9     -0.718417  1 C  pz         
@@ -760,7 +759,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     16     -0.419258  2 H  s                 52     -0.419258  7 H  s          
  
  Vector   27  Occ=0.000000D+00  E= 6.575335D-01  Symmetry=b1
-              MO Center=  1.4D-14,  2.2D-15, -1.9D-01, r^2= 3.6D+00
+              MO Center= -3.8D-14, -9.6D-17, -1.9D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     26      0.803179  4 C  px                22     -0.674073  4 C  px         
@@ -770,7 +769,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     18     -0.357264  3 H  s                 54      0.357264  8 H  s          
  
  Vector   28  Occ=0.000000D+00  E= 6.633980D-01  Symmetry=b2
-              MO Center=  3.6D-16, -5.2D-16,  4.1D-01, r^2= 2.6D+00
+              MO Center=  5.2D-17,  5.6D-16,  4.1D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     27      1.581315  4 C  py                23     -0.996718  4 C  py         
@@ -780,7 +779,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     33      0.044518  4 C  dyz        
  
  Vector   29  Occ=0.000000D+00  E= 8.464557D-01  Symmetry=a1
-              MO Center=  1.7D-15, -4.0D-18, -5.2D-01, r^2= 4.0D+00
+              MO Center= -3.1D-14,  2.3D-17, -5.2D-01, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     28      2.301288  4 C  pz                 9     -1.764844  1 C  pz         
@@ -790,7 +789,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     55      1.071625  8 H  s                  7     -1.033651  1 C  px         
  
  Vector   30  Occ=0.000000D+00  E= 8.626675D-01  Symmetry=b1
-              MO Center=  2.2D-15, -1.1D-17, -1.4D-01, r^2= 4.9D+00
+              MO Center=  1.8D-14, -2.6D-18, -1.4D-01, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      9      1.619782  1 C  pz                45     -1.619782  6 C  pz         
@@ -800,7 +799,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     26     -0.713957  4 C  px                 5     -0.676726  1 C  pz         
  
  Vector   31  Occ=0.000000D+00  E= 8.833233D-01  Symmetry=a1
-              MO Center= -1.7D-16, -1.8D-17,  1.2D+00, r^2= 1.9D+00
+              MO Center= -2.2D-15, -6.2D-18,  1.2D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     28      2.486162  4 C  pz                36     -2.429060  5 H  s          
@@ -810,7 +809,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      7     -0.481149  1 C  px                43      0.481149  6 C  px         
  
  Vector   32  Occ=0.000000D+00  E= 9.215954D-01  Symmetry=a1
-              MO Center=  2.8D-16,  9.9D-17, -1.5D-01, r^2= 5.0D+00
+              MO Center=  1.8D-14, -6.1D-17, -1.5D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     25      1.242249  4 C  s                 19     -1.175595  3 H  s          
@@ -820,7 +819,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     38     -0.718653  6 C  s                 17     -0.588252  2 H  s          
  
  Vector   33  Occ=0.000000D+00  E= 9.405175D-01  Symmetry=b1
-              MO Center= -3.4D-15, -4.5D-17, -4.0D-01, r^2= 4.1D+00
+              MO Center= -2.1D-15,  1.5D-17, -4.0D-01, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     26      2.588414  4 C  px                 7      1.422824  1 C  px         
@@ -830,7 +829,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     42      1.014710  6 C  s                 19     -0.679485  3 H  s          
  
  Vector   34  Occ=0.000000D+00  E= 9.945514D-01  Symmetry=b1
-              MO Center= -5.0D-15,  1.1D-16, -1.8D-01, r^2= 3.7D+00
+              MO Center=  5.5D-14, -7.7D-17, -1.8D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      4.130016  1 C  s                 42     -4.130016  6 C  s          
@@ -840,7 +839,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     53      0.677197  7 H  s                 19     -0.563915  3 H  s          
  
  Vector   35  Occ=0.000000D+00  E= 1.116321D+00  Symmetry=b1
-              MO Center=  1.8D-13,  2.9D-18, -2.4D-02, r^2= 3.7D+00
+              MO Center= -5.3D-15, -1.0D-17, -2.4D-02, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     26      3.458815  4 C  px                 9     -2.391694  1 C  pz         
@@ -850,7 +849,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     53      0.653128  7 H  s                 18      0.570703  3 H  s          
  
  Vector   36  Occ=0.000000D+00  E= 1.136036D+00  Symmetry=a1
-              MO Center= -1.9D-13,  1.3D-16,  3.7D-01, r^2= 3.1D+00
+              MO Center= -7.3D-14, -2.4D-17,  3.7D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     25      6.019867  4 C  s                  6     -3.465096  1 C  s          
@@ -860,7 +859,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      7      0.707987  1 C  px                43     -0.707987  6 C  px         
  
  Vector   37  Occ=0.000000D+00  E= 1.324032D+00  Symmetry=a1
-              MO Center=  1.7D-14, -2.4D-17,  3.3D-02, r^2= 3.3D+00
+              MO Center=  4.0D-15, -8.2D-17,  3.3D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     28      4.802933  4 C  pz                25     -3.657206  4 C  s          
@@ -870,7 +869,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     45     -1.452212  6 C  pz                21      0.836613  4 C  s          
  
  Vector   38  Occ=0.000000D+00  E= 1.363767D+00  Symmetry=a2
-              MO Center=  9.5D-17, -1.9D-18,  6.6D-02, r^2= 1.6D+00
+              MO Center= -3.4D-15, -6.1D-18,  6.6D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     30      0.977038  4 C  dxy               11     -0.612249  1 C  dxy        
@@ -879,7 +878,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     40      0.125983  6 C  py         
  
  Vector   39  Occ=0.000000D+00  E= 1.464994D+00  Symmetry=b2
-              MO Center=  1.9D-15, -1.1D-18,  1.4D-01, r^2= 1.5D+00
+              MO Center= -1.1D-15, -3.1D-17,  1.4D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     33      1.122325  4 C  dyz               11      0.751855  1 C  dxy        
@@ -889,7 +888,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     27     -0.039799  4 C  py         
  
  Vector   40  Occ=0.000000D+00  E= 1.662901D+00  Symmetry=a2
-              MO Center= -3.1D-15, -6.8D-17, -2.0D-01, r^2= 2.1D+00
+              MO Center= -3.5D-15, -2.6D-17, -2.0D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     14      0.969638  1 C  dyz               50     -0.969638  6 C  dyz        
@@ -899,7 +898,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     30     -0.026174  4 C  dxy        
  
  Vector   41  Occ=0.000000D+00  E= 1.708594D+00  Symmetry=b2
-              MO Center=  1.0D-15,  3.2D-19, -1.3D-01, r^2= 2.1D+00
+              MO Center=  7.3D-15,  1.3D-19, -1.3D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     14      1.186376  1 C  dyz               50      1.186376  6 C  dyz        
@@ -909,7 +908,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     47      0.053411  6 C  dxy                4     -0.049333  1 C  py         
  
  Vector   42  Occ=0.000000D+00  E= 1.855904D+00  Symmetry=a1
-              MO Center=  1.4D-16,  2.2D-17,  7.4D-02, r^2= 2.0D+00
+              MO Center= -3.1D-15, -7.5D-18,  7.4D-02, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     25      1.528929  4 C  s                 32     -0.617958  4 C  dyy        
@@ -919,7 +918,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     34      0.435676  4 C  dzz               18     -0.328060  3 H  s          
  
  Vector   43  Occ=0.000000D+00  E= 1.913622D+00  Symmetry=b1
-              MO Center= -1.5D-15, -8.9D-18,  7.1D-03, r^2= 1.9D+00
+              MO Center= -1.6D-15,  5.6D-19,  7.1D-03, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     31      1.107155  4 C  dxz               26     -0.487225  4 C  px         
@@ -929,7 +928,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      2      0.273865  1 C  s                 38     -0.273865  6 C  s          
  
  Vector   44  Occ=0.000000D+00  E= 1.947782D+00  Symmetry=a1
-              MO Center=  2.4D-15, -6.9D-18,  1.8D-01, r^2= 2.0D+00
+              MO Center= -7.8D-16,  1.9D-17,  1.8D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     28      1.127875  4 C  pz                12      0.756990  1 C  dxz        
@@ -939,7 +938,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      6      0.312872  1 C  s                 42      0.312872  6 C  s          
  
  Vector   45  Occ=0.000000D+00  E= 2.101913D+00  Symmetry=b1
-              MO Center=  4.0D-15,  5.3D-17, -1.6D-01, r^2= 2.6D+00
+              MO Center=  5.5D-15,  9.5D-18, -1.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      1.367107  1 C  s                 42     -1.367107  6 C  s          
@@ -949,7 +948,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     54      0.535185  8 H  s                 15      0.372899  1 C  dzz        
  
  Vector   46  Occ=0.000000D+00  E= 2.189658D+00  Symmetry=b2
-              MO Center= -2.6D-16,  7.0D-17,  5.8D-02, r^2= 1.7D+00
+              MO Center=  1.1D-15,  1.3D-16,  5.8D-02, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     33      1.336057  4 C  dyz               11     -1.065414  1 C  dxy        
@@ -959,7 +958,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     23     -0.096204  4 C  py                 4      0.026693  1 C  py         
  
  Vector   47  Occ=0.000000D+00  E= 2.216936D+00  Symmetry=a1
-              MO Center=  3.2D-17,  8.4D-18, -1.4D-01, r^2= 2.2D+00
+              MO Center= -2.7D-15,  5.0D-18, -1.4D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     12      0.667641  1 C  dxz               48     -0.667641  6 C  dxz        
@@ -969,7 +968,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     32      0.444709  4 C  dyy                6      0.390761  1 C  s          
  
  Vector   48  Occ=0.000000D+00  E= 2.314741D+00  Symmetry=b1
-              MO Center= -5.0D-15,  4.4D-18, -1.9D-01, r^2= 2.5D+00
+              MO Center=  2.2D-15,  4.6D-18, -1.9D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     12      1.192320  1 C  dxz               48      1.192320  6 C  dxz        
@@ -979,7 +978,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     52     -0.415523  7 H  s                 13      0.399540  1 C  dyy        
  
  Vector   49  Occ=0.000000D+00  E= 2.443102D+00  Symmetry=a2
-              MO Center=  2.9D-16,  1.6D-17,  1.7D-01, r^2= 1.6D+00
+              MO Center= -5.6D-16,  6.7D-17,  1.7D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     30      1.654040  4 C  dxy               11      0.862748  1 C  dxy        
@@ -989,7 +988,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     40      0.085619  6 C  py         
  
  Vector   50  Occ=0.000000D+00  E= 2.533427D+00  Symmetry=a1
-              MO Center=  1.5D-14, -1.1D-17,  9.2D-02, r^2= 2.0D+00
+              MO Center= -1.8D-15,  5.8D-18,  9.2D-02, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     25      3.191104  4 C  s                  6     -1.848199  1 C  s          
@@ -999,7 +998,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     46     -0.669902  6 C  dxx               13      0.523227  1 C  dyy        
  
  Vector   51  Occ=0.000000D+00  E= 2.778110D+00  Symmetry=b1
-              MO Center= -1.7D-14,  1.1D-18,  1.4D-01, r^2= 1.8D+00
+              MO Center=  4.2D-15,  9.3D-19,  1.4D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     31     -1.994653  4 C  dxz               26      1.832278  4 C  px         
@@ -1009,7 +1008,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     22      0.587356  4 C  px                 7      0.580886  1 C  px         
  
  Vector   52  Occ=0.000000D+00  E= 2.904610D+00  Symmetry=a1
-              MO Center=  1.6D-15,  6.5D-18,  1.5D-01, r^2= 1.7D+00
+              MO Center=  1.1D-15,  1.2D-17,  1.5D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     25      1.749688  4 C  s                 12      1.130343  1 C  dxz        
@@ -1019,7 +1018,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      7      0.527528  1 C  px                43     -0.527528  6 C  px         
  
  Vector   53  Occ=0.000000D+00  E= 4.069168D+00  Symmetry=a1
-              MO Center= -1.5D-13,  3.4D-18,  3.3D-02, r^2= 1.7D+00
+              MO Center=  1.5D-14,  1.6D-18,  3.3D-02, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     21      1.860006  4 C  s                  2      1.783752  1 C  s          
@@ -1029,7 +1028,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     49     -1.011424  6 C  dyy               10     -1.005816  1 C  dxx        
  
  Vector   54  Occ=0.000000D+00  E= 4.132941D+00  Symmetry=b1
-              MO Center=  1.3D-13, -3.6D-17, -2.1D-01, r^2= 2.3D+00
+              MO Center= -1.6D-14,  3.2D-18, -2.1D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      2.109301  1 C  s                 38     -2.109301  6 C  s          
@@ -1039,7 +1038,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     49      1.300055  6 C  dyy               51      1.305840  6 C  dzz        
  
  Vector   55  Occ=0.000000D+00  E= 4.378798D+00  Symmetry=a1
-              MO Center=  2.2D-14,  6.3D-18,  2.2D-01, r^2= 1.6D+00
+              MO Center=  7.8D-18, -6.2D-19,  2.2D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     21      2.305576  4 C  s                 25      2.249791  4 C  s          
@@ -1053,20 +1052,20 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                      -----------------------------------------
  
  Vector    1  Occ=1.000000D+00  E=-1.019474D+01  Symmetry=a1
-              MO Center= -3.1D-16, -5.6D-29,  4.4D-01, r^2= 3.0D-02
+              MO Center= -8.8D-17, -4.6D-30,  4.4D-01, r^2= 3.0D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     20      0.992296  4 C  s                 21      0.049641  4 C  s          
  
  Vector    2  Occ=1.000000D+00  E=-1.018112D+01  Symmetry=b1
-              MO Center= -6.3D-10, -3.2D-18, -2.0D-01, r^2= 1.5D+00
+              MO Center=  5.0D-10, -3.5D-17, -2.0D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.702106  1 C  s                 37     -0.702106  6 C  s          
      2      0.033995  1 C  s                 38     -0.033995  6 C  s          
  
  Vector    3  Occ=1.000000D+00  E=-1.018110D+01  Symmetry=a1
-              MO Center=  6.3D-10,  8.6D-26, -2.0D-01, r^2= 1.5D+00
+              MO Center= -5.0D-10, -4.4D-27, -2.0D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.701782  1 C  s                 37      0.701782  6 C  s          
@@ -1074,7 +1073,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     20     -0.029557  4 C  s          
  
  Vector    4  Occ=1.000000D+00  E=-7.769008D-01  Symmetry=a1
-              MO Center= -9.4D-15, -1.9D-17,  1.4D-01, r^2= 1.4D+00
+              MO Center= -3.0D-15, -3.4D-17,  1.4D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     21      0.331598  4 C  s                 25      0.223429  4 C  s          
@@ -1084,7 +1083,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     37     -0.109586  6 C  s                 35      0.085654  5 H  s          
  
  Vector    5  Occ=1.000000D+00  E=-6.523638D-01  Symmetry=b1
-              MO Center=  8.0D-16, -2.0D-16, -1.0D-01, r^2= 2.6D+00
+              MO Center=  1.5D-16,  7.0D-17, -1.0D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      0.283500  1 C  s                 38     -0.283500  6 C  s          
@@ -1094,7 +1093,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     54     -0.118511  8 H  s                 16      0.101912  2 H  s          
  
  Vector    6  Occ=1.000000D+00  E=-5.479289D-01  Symmetry=a1
-              MO Center=  8.5D-15, -1.2D-16,  7.0D-03, r^2= 2.9D+00
+              MO Center=  6.0D-15,  3.5D-31,  7.0D-03, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     21      0.227759  4 C  s                 25      0.206542  4 C  s          
@@ -1104,7 +1103,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     16     -0.142813  2 H  s                 52     -0.142813  7 H  s          
  
  Vector    7  Occ=1.000000D+00  E=-4.691647D-01  Symmetry=a1
-              MO Center= -1.9D-15, -6.5D-32,  2.0D-01, r^2= 3.0D+00
+              MO Center= -1.8D-14,  7.2D-17,  2.0D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     24      0.277367  4 C  pz                 3      0.256734  1 C  px         
@@ -1114,7 +1113,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     41      0.122014  6 C  pz                55      0.122187  8 H  s          
  
  Vector    8  Occ=1.000000D+00  E=-4.259626D-01  Symmetry=b1
-              MO Center= -2.0D-15, -1.3D-18, -4.2D-01, r^2= 2.4D+00
+              MO Center=  2.3D-15,  1.8D-17, -4.2D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     22      0.310586  4 C  px                 5      0.296500  1 C  pz         
@@ -1124,7 +1123,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     39     -0.129585  6 C  px                 9      0.116956  1 C  pz         
  
  Vector    9  Occ=1.000000D+00  E=-3.768311D-01  Symmetry=b1
-              MO Center=  7.8D-16,  5.4D-33,  5.9D-03, r^2= 3.3D+00
+              MO Center= -7.0D-15,  1.2D-17,  5.9D-03, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.310358  1 C  px                39      0.310358  6 C  px         
@@ -1134,7 +1133,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     41     -0.120007  6 C  pz                 7      0.115093  1 C  px         
  
  Vector   10  Occ=1.000000D+00  E=-3.555026D-01  Symmetry=a1
-              MO Center=  3.1D-15,  2.0D-17,  9.0D-02, r^2= 2.9D+00
+              MO Center=  2.1D-14, -1.7D-17,  9.0D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     24      0.323425  4 C  pz                 5     -0.251006  1 C  pz         
@@ -1144,7 +1143,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     52      0.172854  7 H  s                 18     -0.097878  3 H  s          
  
  Vector   11  Occ=1.000000D+00  E=-2.835423D-01  Symmetry=b2
-              MO Center=  5.4D-16, -1.5D-16,  1.8D-01, r^2= 1.6D+00
+              MO Center= -2.2D-15, -4.1D-16,  1.8D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     23      0.442357  4 C  py                27      0.298528  4 C  py         
@@ -1152,7 +1151,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      8      0.163551  1 C  py                44      0.163551  6 C  py         
  
  Vector   12  Occ=0.000000D+00  E=-6.761653D-02  Symmetry=a2
-              MO Center= -3.0D-15,  1.5D-16, -1.9D-01, r^2= 2.7D+00
+              MO Center=  2.3D-15, -7.4D-17, -1.9D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      8      0.428097  1 C  py                44     -0.428097  6 C  py         
@@ -1160,7 +1159,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     30      0.060469  4 C  dxy        
  
  Vector   13  Occ=0.000000D+00  E= 7.656088D-02  Symmetry=b2
-              MO Center=  2.7D-15, -1.8D-17,  4.4D-02, r^2= 2.6D+00
+              MO Center= -1.8D-16,  4.4D-16,  4.4D-02, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     27      0.697685  4 C  py                 8     -0.549964  1 C  py         
@@ -1170,7 +1169,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     47      0.034002  6 C  dxy               14      0.025565  1 C  dyz        
  
  Vector   14  Occ=0.000000D+00  E= 1.140651D-01  Symmetry=a1
-              MO Center=  9.5D-17,  1.1D-17,  8.4D-01, r^2= 5.0D+00
+              MO Center= -2.7D-15, -4.8D-17,  8.4D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     36     -1.200264  5 H  s                 25      1.141660  4 C  s          
@@ -1180,7 +1179,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     28      0.470279  4 C  pz                24      0.240722  4 C  pz         
  
  Vector   15  Occ=0.000000D+00  E= 1.390082D-01  Symmetry=a1
-              MO Center=  3.3D-14,  2.0D-18, -9.1D-01, r^2= 4.6D+00
+              MO Center= -3.4D-16,  1.3D-16, -9.1D-01, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     17      1.297363  2 H  s                 53      1.297363  7 H  s          
@@ -1190,7 +1189,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     28      0.229626  4 C  pz                 5      0.220610  1 C  pz         
  
  Vector   16  Occ=0.000000D+00  E= 1.597482D-01  Symmetry=b1
-              MO Center= -2.8D-14,  4.2D-17, -4.3D-01, r^2= 6.3D+00
+              MO Center= -7.3D-15, -7.1D-17, -4.3D-01, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      1.773036  1 C  s                 42     -1.773036  6 C  s          
@@ -1200,7 +1199,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     43      0.227097  6 C  px                 2      0.138620  1 C  s          
  
  Vector   17  Occ=0.000000D+00  E= 1.995138D-01  Symmetry=b1
-              MO Center=  1.2D-13,  6.8D-17, -3.2D-01, r^2= 6.4D+00
+              MO Center=  1.4D-13, -5.2D-18, -3.2D-01, r^2= 6.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      1.311277  3 H  s                 55     -1.311277  8 H  s          
@@ -1210,7 +1209,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      5     -0.239504  1 C  pz                41      0.239504  6 C  pz         
  
  Vector   18  Occ=0.000000D+00  E= 2.028556D-01  Symmetry=a1
-              MO Center= -1.3D-13,  2.0D-16,  7.3D-01, r^2= 5.4D+00
+              MO Center= -1.3D-13, -4.3D-16,  7.3D-01, r^2= 5.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     25      2.099978  4 C  s                 36     -1.526444  5 H  s          
@@ -1220,7 +1219,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     53     -0.696301  7 H  s                  6     -0.667051  1 C  s          
  
  Vector   19  Occ=0.000000D+00  E= 3.114851D-01  Symmetry=a1
-              MO Center=  7.9D-15,  3.5D-17, -2.3D-01, r^2= 4.9D+00
+              MO Center= -2.5D-15, -1.4D-16, -2.3D-01, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     25      3.500319  4 C  s                 28     -2.411788  4 C  pz         
@@ -1230,7 +1229,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     55     -0.834764  8 H  s                 17      0.516670  2 H  s          
  
  Vector   20  Occ=0.000000D+00  E= 3.768865D-01  Symmetry=b1
-              MO Center= -4.8D-15,  9.6D-18, -1.2D-01, r^2= 4.4D+00
+              MO Center= -3.2D-15, -2.9D-31, -1.2D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     26      3.437614  4 C  px                 6     -2.016033  1 C  s          
@@ -1240,7 +1239,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     53      1.059208  7 H  s                 22      0.341559  4 C  px         
  
  Vector   21  Occ=0.000000D+00  E= 5.028433D-01  Symmetry=b1
-              MO Center= -1.9D-15, -1.3D-16,  3.3D-01, r^2= 3.6D+00
+              MO Center=  1.9D-15,  1.4D-16,  3.3D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     26      1.021134  4 C  px                 7     -0.505202  1 C  px         
@@ -1250,7 +1249,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      5     -0.332847  1 C  pz                41      0.332847  6 C  pz         
  
  Vector   22  Occ=0.000000D+00  E= 5.202561D-01  Symmetry=a1
-              MO Center=  2.0D-15,  5.0D-17, -2.9D-01, r^2= 2.8D+00
+              MO Center= -7.1D-16, -1.1D-15, -2.9D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      7      0.555773  1 C  px                43     -0.555773  6 C  px         
@@ -1260,7 +1259,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      2      0.246382  1 C  s                 38      0.246382  6 C  s          
  
  Vector   23  Occ=0.000000D+00  E= 5.571645D-01  Symmetry=b2
-              MO Center=  5.5D-15,  4.7D-16,  4.1D-02, r^2= 2.7D+00
+              MO Center=  1.5D-17,  1.2D-15,  4.1D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      4      0.614597  1 C  py                40      0.614597  6 C  py         
@@ -1270,7 +1269,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     47      0.042663  6 C  dxy               14      0.028284  1 C  dyz        
  
  Vector   24  Occ=0.000000D+00  E= 6.241132D-01  Symmetry=a1
-              MO Center=  3.8D-15, -1.8D-16,  6.5D-01, r^2= 2.2D+00
+              MO Center=  4.1D-17,  2.9D-16,  6.5D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     25      1.099269  4 C  s                 35     -0.574098  5 H  s          
@@ -1280,7 +1279,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     42      0.375126  6 C  s                  5     -0.304644  1 C  pz         
  
  Vector   25  Occ=0.000000D+00  E= 6.352573D-01  Symmetry=a2
-              MO Center=  1.4D-14, -4.4D-16, -2.0D-01, r^2= 3.6D+00
+              MO Center=  8.4D-15, -1.9D-15, -2.0D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      8      0.851980  1 C  py                44     -0.851980  6 C  py         
@@ -1289,7 +1288,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     47      0.050706  6 C  dxy        
  
  Vector   26  Occ=0.000000D+00  E= 6.548109D-01  Symmetry=a1
-              MO Center=  2.5D-14, -1.4D-15, -4.2D-01, r^2= 3.5D+00
+              MO Center=  1.9D-16,  1.3D-16, -4.2D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     25      1.052954  4 C  s                  9     -0.661538  1 C  pz         
@@ -1299,7 +1298,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     16     -0.419259  2 H  s                 52     -0.419259  7 H  s          
  
  Vector   27  Occ=0.000000D+00  E= 6.662205D-01  Symmetry=b2
-              MO Center= -2.0D-14,  1.2D-15,  2.4D-01, r^2= 3.0D+00
+              MO Center= -8.3D-15,  1.7D-17,  2.4D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     27      1.506410  4 C  py                23     -0.881895  4 C  py         
@@ -1309,7 +1308,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     33      0.027194  4 C  dyz        
  
  Vector   28  Occ=0.000000D+00  E= 6.717053D-01  Symmetry=b1
-              MO Center= -2.2D-14,  6.8D-16, -1.7D-01, r^2= 3.6D+00
+              MO Center=  6.7D-18,  1.7D-15, -1.7D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     26      0.837672  4 C  px                22     -0.700328  4 C  px         
@@ -1319,7 +1318,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     18     -0.348244  3 H  s                 54      0.348244  8 H  s          
  
  Vector   29  Occ=0.000000D+00  E= 8.520725D-01  Symmetry=a1
-              MO Center= -3.7D-15, -4.9D-17, -4.2D-01, r^2= 4.0D+00
+              MO Center=  1.0D-15, -1.6D-17, -4.2D-01, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     28      2.457751  4 C  pz                 9     -1.758125  1 C  pz         
@@ -1329,7 +1328,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      7     -1.077018  1 C  px                43      1.077018  6 C  px         
  
  Vector   30  Occ=0.000000D+00  E= 8.688124D-01  Symmetry=b1
-              MO Center=  4.3D-15, -8.1D-18, -1.6D-01, r^2= 4.8D+00
+              MO Center=  1.3D-15, -5.8D-18, -1.6D-01, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      9      1.597590  1 C  pz                45     -1.597590  6 C  pz         
@@ -1339,7 +1338,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      5     -0.687320  1 C  pz                26     -0.684001  4 C  px         
  
  Vector   31  Occ=0.000000D+00  E= 8.814865D-01  Symmetry=a1
-              MO Center= -1.2D-15,  3.0D-17,  1.2D+00, r^2= 2.1D+00
+              MO Center= -2.6D-16,  5.4D-17,  1.2D+00, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     36     -2.366623  5 H  s                 28      2.321887  4 C  pz         
@@ -1349,7 +1348,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      7     -0.391498  1 C  px                43      0.391498  6 C  px         
  
  Vector   32  Occ=0.000000D+00  E= 9.300733D-01  Symmetry=a1
-              MO Center=  5.2D-16, -2.1D-16, -1.7D-01, r^2= 4.9D+00
+              MO Center=  1.1D-13, -1.5D-17, -1.7D-01, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     25      1.450458  4 C  s                 19     -1.125088  3 H  s          
@@ -1359,7 +1358,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     38     -0.691022  6 C  s                 17     -0.606399  2 H  s          
  
  Vector   33  Occ=0.000000D+00  E= 9.475574D-01  Symmetry=b1
-              MO Center= -3.5D-15, -5.0D-17, -3.9D-01, r^2= 4.1D+00
+              MO Center= -1.3D-13, -3.0D-18, -3.9D-01, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     26      2.582639  4 C  px                 7      1.434236  1 C  px         
@@ -1369,7 +1368,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     42      1.047775  6 C  s                 19     -0.696168  3 H  s          
  
  Vector   34  Occ=0.000000D+00  E= 1.012077D+00  Symmetry=b1
-              MO Center=  6.2D-15, -6.9D-17, -1.7D-01, r^2= 3.7D+00
+              MO Center=  1.3D-13,  5.1D-17, -1.7D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      4.147133  1 C  s                 42     -4.147133  6 C  s          
@@ -1379,7 +1378,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     53      0.655361  7 H  s                 19     -0.582730  3 H  s          
  
  Vector   35  Occ=0.000000D+00  E= 1.121951D+00  Symmetry=b1
-              MO Center= -8.1D-16,  1.4D-17, -3.3D-02, r^2= 3.7D+00
+              MO Center=  3.4D-13, -2.1D-17, -3.3D-02, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     26      3.426464  4 C  px                 9     -2.401597  1 C  pz         
@@ -1389,7 +1388,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     53      0.668465  7 H  s                 18      0.566084  3 H  s          
  
  Vector   36  Occ=0.000000D+00  E= 1.142663D+00  Symmetry=a1
-              MO Center= -1.3D-14, -1.2D-17,  3.5D-01, r^2= 3.2D+00
+              MO Center= -4.8D-13,  3.2D-17,  3.5D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     25      5.900483  4 C  s                  6     -3.482659  1 C  s          
@@ -1399,7 +1398,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      7      0.666599  1 C  px                43     -0.666599  6 C  px         
  
  Vector   37  Occ=0.000000D+00  E= 1.325929D+00  Symmetry=a1
-              MO Center=  1.7D-15, -6.2D-18,  3.0D-02, r^2= 3.3D+00
+              MO Center=  1.8D-14,  3.0D-18,  3.0D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     28      4.804745  4 C  pz                25     -3.700914  4 C  s          
@@ -1409,7 +1408,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     45     -1.452669  6 C  pz                21      0.853267  4 C  s          
  
  Vector   38  Occ=0.000000D+00  E= 1.385096D+00  Symmetry=a2
-              MO Center= -3.8D-17,  3.9D-18,  7.9D-02, r^2= 1.5D+00
+              MO Center=  2.7D-17, -3.7D-18,  7.9D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     30      1.015955  4 C  dxy               11     -0.593627  1 C  dxy        
@@ -1418,7 +1417,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     40      0.135300  6 C  py         
  
  Vector   39  Occ=0.000000D+00  E= 1.478302D+00  Symmetry=b2
-              MO Center=  1.2D-15,  5.3D-18,  1.7D-01, r^2= 1.4D+00
+              MO Center= -6.6D-18, -5.4D-19,  1.7D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     33      1.186783  4 C  dyz               11      0.716035  1 C  dxy        
@@ -1428,7 +1427,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     27     -0.051846  4 C  py         
  
  Vector   40  Occ=0.000000D+00  E= 1.707307D+00  Symmetry=a2
-              MO Center=  5.0D-15, -6.0D-17, -2.0D-01, r^2= 2.1D+00
+              MO Center=  7.1D-15,  2.5D-17, -2.0D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     14      0.972016  1 C  dyz               50     -0.972016  6 C  dyz        
@@ -1437,7 +1436,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      4      0.032172  1 C  py                40     -0.032172  6 C  py         
  
  Vector   41  Occ=0.000000D+00  E= 1.748061D+00  Symmetry=b2
-              MO Center= -6.5D-15,  5.2D-17, -1.4D-01, r^2= 2.1D+00
+              MO Center= -6.7D-15, -2.1D-18, -1.4D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     14      1.194517  1 C  dyz               50      1.194517  6 C  dyz        
@@ -1447,7 +1446,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     40     -0.048399  6 C  py         
  
  Vector   42  Occ=0.000000D+00  E= 1.878364D+00  Symmetry=a1
-              MO Center=  1.7D-15,  7.6D-17,  1.4D-01, r^2= 1.9D+00
+              MO Center= -5.4D-16, -2.2D-17,  1.4D-01, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     25      1.584048  4 C  s                 32     -0.652518  4 C  dyy        
@@ -1457,7 +1456,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     21     -0.455578  4 C  s                 35     -0.428338  5 H  s          
  
  Vector   43  Occ=0.000000D+00  E= 1.918223D+00  Symmetry=b1
-              MO Center= -9.7D-16,  3.3D-18,  2.7D-03, r^2= 1.9D+00
+              MO Center=  3.6D-15,  9.0D-18,  2.7D-03, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     31      1.116981  4 C  dxz               26     -0.531814  4 C  px         
@@ -1467,7 +1466,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      3     -0.270794  1 C  px                39     -0.270794  6 C  px         
  
  Vector   44  Occ=0.000000D+00  E= 1.954984D+00  Symmetry=a1
-              MO Center=  1.1D-15, -9.5D-18,  1.5D-01, r^2= 1.9D+00
+              MO Center= -2.9D-15,  2.7D-18,  1.5D-01, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     28      1.205644  4 C  pz                25     -0.818059  4 C  s          
@@ -1477,7 +1476,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      6      0.374202  1 C  s                 42      0.374202  6 C  s          
  
  Vector   45  Occ=0.000000D+00  E= 2.140517D+00  Symmetry=b1
-              MO Center=  1.3D-15,  3.4D-17, -1.4D-01, r^2= 2.6D+00
+              MO Center=  5.0D-16,  3.1D-17, -1.4D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      1.269775  1 C  s                 42     -1.269775  6 C  s          
@@ -1487,7 +1486,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     54      0.557648  8 H  s                 15      0.329000  1 C  dzz        
  
  Vector   46  Occ=0.000000D+00  E= 2.208672D+00  Symmetry=b2
-              MO Center= -1.8D-16, -9.9D-18,  3.6D-02, r^2= 1.8D+00
+              MO Center=  3.8D-16, -1.2D-16,  3.6D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     33      1.288523  4 C  dyz               11     -1.091455  1 C  dxy        
@@ -1497,7 +1496,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     23     -0.100501  4 C  py                 4      0.025523  1 C  py         
  
  Vector   47  Occ=0.000000D+00  E= 2.221835D+00  Symmetry=a1
-              MO Center= -2.0D-15,  1.3D-17, -1.6D-01, r^2= 2.2D+00
+              MO Center=  2.2D-15, -1.7D-18, -1.6D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     12      0.663944  1 C  dxz               48     -0.663944  6 C  dxz        
@@ -1507,7 +1506,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     32      0.414591  4 C  dyy                6      0.389316  1 C  s          
  
  Vector   48  Occ=0.000000D+00  E= 2.332996D+00  Symmetry=b1
-              MO Center= -5.7D-15, -3.4D-17, -2.0D-01, r^2= 2.4D+00
+              MO Center= -9.4D-17,  7.6D-17, -2.0D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     12      1.123845  1 C  dxz               48      1.123845  6 C  dxz        
@@ -1517,7 +1516,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     49     -0.457673  6 C  dyy               16      0.433024  2 H  s          
  
  Vector   49  Occ=0.000000D+00  E= 2.459175D+00  Symmetry=a2
-              MO Center=  6.4D-16,  2.1D-17,  1.5D-01, r^2= 1.6D+00
+              MO Center= -1.2D-15, -3.2D-17,  1.5D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     30      1.629339  4 C  dxy               11      0.878132  1 C  dxy        
@@ -1527,7 +1526,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     40      0.086018  6 C  py         
  
  Vector   50  Occ=0.000000D+00  E= 2.544212D+00  Symmetry=a1
-              MO Center= -1.7D-15,  1.7D-17,  7.4D-02, r^2= 2.0D+00
+              MO Center= -8.1D-16, -3.0D-17,  7.4D-02, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     25      3.129233  4 C  s                  6     -1.842098  1 C  s          
@@ -1537,7 +1536,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     46     -0.679052  6 C  dxx               13      0.546774  1 C  dyy        
  
  Vector   51  Occ=0.000000D+00  E= 2.781456D+00  Symmetry=b1
-              MO Center=  3.1D-15, -9.2D-19,  1.4D-01, r^2= 1.8D+00
+              MO Center= -4.7D-15, -4.8D-19,  1.4D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     31     -1.986705  4 C  dxz               26      1.837413  4 C  px         
@@ -1547,7 +1546,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     22      0.591318  4 C  px                 7      0.585709  1 C  px         
  
  Vector   52  Occ=0.000000D+00  E= 2.907000D+00  Symmetry=a1
-              MO Center=  3.5D-15,  2.5D-18,  1.4D-01, r^2= 1.8D+00
+              MO Center= -2.4D-16,  1.2D-17,  1.4D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     25      1.747237  4 C  s                 12      1.134931  1 C  dxz        
@@ -1557,7 +1556,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      7      0.527041  1 C  px                43     -0.527041  6 C  px         
  
  Vector   53  Occ=0.000000D+00  E= 4.080901D+00  Symmetry=a1
-              MO Center= -1.3D-13, -3.4D-19,  6.6D-02, r^2= 1.6D+00
+              MO Center=  9.1D-16, -1.7D-18,  6.6D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     21      1.964956  4 C  s                  2      1.726785  1 C  s          
@@ -1567,7 +1566,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     13     -0.976638  1 C  dyy               49     -0.976638  6 C  dyy        
  
  Vector   54  Occ=0.000000D+00  E= 4.156034D+00  Symmetry=b1
-              MO Center=  1.6D-13, -2.0D-17, -2.1D-01, r^2= 2.3D+00
+              MO Center= -3.6D-14, -8.2D-19, -2.1D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      2.112558  1 C  s                 38     -2.112558  6 C  s          
@@ -1577,7 +1576,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     49      1.301436  6 C  dyy               51      1.305459  6 C  dzz        
  
  Vector   55  Occ=0.000000D+00  E= 4.383931D+00  Symmetry=a1
-              MO Center= -2.4D-14,  1.3D-18,  1.9D-01, r^2= 1.7D+00
+              MO Center=  3.9D-14,  1.2D-18,  1.9D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     21      2.212183  4 C  s                 25      2.210254  4 C  s          
@@ -1643,19 +1642,19 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -12.000000    -11.000000     23.000000
  
-     1   1 0 0      0.000000      0.000000      0.000000     -0.000000
+     1   1 0 0      0.000000     -0.000000      0.000000     -0.000000
      1   0 1 0      0.000000      0.000000      0.000000      0.000000
      1   0 0 1      0.029417      0.297778     -0.268360     -0.000000
  
      2   2 0 0    -13.057064    -65.484941    -58.407650    110.835527
      2   1 1 0      0.000000      0.000000      0.000000      0.000000
-     2   1 0 1     -0.000000     -0.000000     -0.000000     -0.000000
+     2   1 0 1     -0.000000     -0.000000      0.000000     -0.000000
      2   0 2 0    -16.001954     -9.089789     -6.912165      0.000000
      2   0 1 1      0.000000      0.000000      0.000000      0.000000
      2   0 0 2    -12.950424    -20.189863    -19.682288     26.921727
  
 
- Parallel integral file used      10 records with       0 large values
+ Parallel integral file used       9 records with       0 large values
 
 
 
@@ -1733,14 +1732,14 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
            iter   Max. delocal   Mean delocal    Converge
            ----   ------------   ------------    --------
-              1   6.2221048125   3.9203211801    0.00D+00
-              2   2.4899784549   1.8059074592    7.85D-01
-              3   2.0299572022   1.6763621491    3.03D-01
-              4   2.0299157899   1.6758137657    1.97D-02
-              5   2.0299156039   1.6758142444    6.02D-04
-              6   2.0299156263   1.6758142474    6.84D-06
-              7   2.0299156264   1.6758142474    6.10D-08
-              8   2.0299156264   1.6758142474    5.27D-09
+              1   6.2221048180   3.9203211597    0.00D+00
+              2   2.5158058741   1.8009209511    7.85D-01
+              3   2.0298484265   1.6763692530    3.01D-01
+              4   2.0299137638   1.6758126183    3.28D-02
+              5   2.0299156297   1.6758142466    7.96D-04
+              6   2.0299156265   1.6758142475    8.28D-06
+              7   2.0299156263   1.6758142474    6.32D-08
+              8   2.0299156263   1.6758142474    0.00D+00
 
  IBO loc: largest element in C(MO,T) C(MO) -1:          0.00000000
  should be zero, for IBOs in the IAO basis
@@ -1750,15 +1749,15 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     1     -10.167032 1.000      1( 1.00)
     2     -10.167032 1.000      6( 1.00)
     3     -10.166338 1.000      4( 1.00)
-    4      -0.604638 1.000      6( 0.51)     4( 0.49)
-    5      -0.604638 1.000      1( 0.51)     4( 0.49)
-    6      -0.508921 1.000      1( 0.54)     3( 0.46)
-    7      -0.508921 1.000      6( 0.54)     8( 0.46)
-    8      -0.506698 1.000      6( 0.54)     7( 0.46)
-    9      -0.506698 1.000      1( 0.54)     2( 0.46)
+    4      -0.604638 1.000      1( 0.51)     4( 0.49)
+    5      -0.604638 1.000      6( 0.51)     4( 0.49)
+    6      -0.508921 1.000      6( 0.54)     8( 0.46)
+    7      -0.508921 1.000      1( 0.54)     3( 0.46)
+    8      -0.506698 1.000      1( 0.54)     2( 0.46)
+    9      -0.506698 1.000      6( 0.54)     7( 0.46)
    10      -0.496862 1.000      4( 0.52)     5( 0.48)
-   11      -0.254260 1.000      1( 0.78)     4( 0.20)     6( 0.01)
-   12      -0.254260 1.000      6( 0.78)     4( 0.20)     1( 0.01)
+   11      -0.254260 1.000      6( 0.78)     4( 0.20)     1( 0.01)
+   12      -0.254260 1.000      1( 0.78)     4( 0.20)     6( 0.01)
  
 
  IBO localization (occ): IBOs will be stored
@@ -1777,15 +1776,14 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
            iter   Max. delocal   Mean delocal    Converge
            ----   ------------   ------------    --------
-              1   5.8115812430   4.1708553446    0.00D+00
-              2   3.1080537183   2.4265901890    7.10D-01
-              3   2.2994264172   2.0571669611    5.23D-01
-              4   2.2982620673   2.0448242984    1.07D-01
-              5   2.2982608429   2.0448237952    1.67D-03
-              6   2.2982608423   2.0448237677    5.11D-05
-              7   2.2982608423   2.0448237679    2.11D-06
-              8   2.2982608423   2.0448237679    2.71D-08
-              9   2.2982608423   2.0448237679    0.00D+00
+              1   4.7031131004   3.3016795118    0.00D+00
+              2   2.3150314351   2.0735786161    6.78D-01
+              3   2.2982830800   2.0448341721    1.35D-01
+              4   2.2982608689   2.0448239504    5.31D-03
+              5   2.2982608435   2.0448237682    8.38D-05
+              6   2.2982608435   2.0448237682    5.35D-06
+              7   2.2982608435   2.0448237681    1.44D-08
+              8   2.2982608435   2.0448237680    3.73D-09
 
  IBO loc: largest element in C(MO,T) C(MO) -1:          0.00000000
  should be zero, for IBOs in the IAO basis
@@ -1793,8 +1791,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  IAO-IBO localized orbitals
 
     1       0.106693 0.000      4( 0.59)     1( 0.20)     6( 0.20)
-    2       0.440568 0.000      2( 0.53)     1( 0.46)
-    3       0.440568 0.000      7( 0.53)     6( 0.46)
+    2       0.440568 0.000      7( 0.53)     6( 0.46)
+    3       0.440568 0.000      2( 0.53)     1( 0.46)
     4       0.441301 0.000      8( 0.54)     6( 0.46)
     5       0.441301 0.000      3( 0.54)     1( 0.46)
     6       0.451580 0.000      5( 0.52)     4( 0.48)
@@ -1823,14 +1821,14 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
            iter   Max. delocal   Mean delocal    Converge
            ----   ------------   ------------    --------
-              1   6.4228858636   4.0514866117    0.00D+00
-              2   2.5165640875   1.9026102649    7.85D-01
-              3   2.3650454245   1.7690977529    2.91D-01
-              4   2.3650454245   1.7685445681    3.00D-02
-              5   2.3650454245   1.7685448902    8.83D-04
-              6   2.3650454245   1.7685448943    8.00D-06
-              7   2.3650454245   1.7685448943    4.83D-08
-              8   2.3650454245   1.7685448943    3.73D-09
+              1   6.4228858707   4.0514866125    0.00D+00
+              2   2.4932638396   1.9087989589    7.85D-01
+              3   2.3650454255   1.7690811136    3.00D-01
+              4   2.3650454255   1.7685447145    1.97D-02
+              5   2.3650454255   1.7685448937    4.84D-04
+              6   2.3650454255   1.7685448944    4.65D-06
+              7   2.3650454255   1.7685448944    3.73D-08
+              8   2.3650454255   1.7685448944    3.73D-09
 
  IBO loc: largest element in C(MO,T) C(MO) -1:          0.00000000
  should be zero, for IBOs in the IAO basis
@@ -1845,9 +1843,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     6      -0.500868 1.000      4( 0.52)     5( 0.47)
     7      -0.495381 1.000      1( 0.52)     3( 0.48)
     8      -0.495381 1.000      6( 0.52)     8( 0.48)
-    9      -0.493757 1.000      6( 0.52)     7( 0.48)
-   10      -0.493757 1.000      1( 0.52)     2( 0.48)
-   11      -0.283542 1.000      4( 0.58)     1( 0.21)     6( 0.21)
+    9      -0.493757 1.000      1( 0.52)     2( 0.48)
+   10      -0.493757 1.000      6( 0.52)     7( 0.48)
+   11      -0.283542 1.000      4( 0.58)     6( 0.21)     1( 0.21)
  
 
  IBO localization (occ): IBOs will be stored
@@ -1866,31 +1864,31 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
            iter   Max. delocal   Mean delocal    Converge
            ----   ------------   ------------    --------
-              1   4.7244222478   3.8860164103    0.00D+00
-              2   2.7123995102   2.3187188707    7.57D-01
-              3   2.0288413207   1.9156381084    7.36D-01
-              4   2.0200410553   1.9103293579    6.91D-02
-              5   2.0200397235   1.9103200006    3.24D-03
-              6   2.0200397660   1.9103199885    1.85D-04
-              7   2.0200397661   1.9103199884    1.11D-05
-              8   2.0200397661   1.9103199884    6.74D-07
-              9   2.0200397661   1.9103199884    4.38D-08
-             10   2.0200397661   1.9103199884    3.73D-09
+              1   6.1106104110   4.2529669264    0.00D+00
+              2   3.1146608386   2.2563977151    7.53D-01
+              3   2.0217711710   1.9109971975    6.32D-01
+              4   2.0200416670   1.9103211873    2.09D-02
+              5   2.0200397583   1.9103199895    8.22D-04
+              6   2.0200397661   1.9103199885    4.26D-05
+              7   2.0200397661   1.9103199885    2.90D-06
+              8   2.0200397661   1.9103199885    2.06D-07
+              9   2.0200397661   1.9103199885    1.44D-08
+             10   2.0200397661   1.9103199885    0.00D+00
 
  IBO loc: largest element in C(MO,T) C(MO) -1:          0.00000000
  should be zero, for IBOs in the IAO basis
 
  IAO-IBO localized orbitals
 
-    1       0.059594 0.000      6( 0.77)     4( 0.21)     1( 0.01)
-    2       0.059594 0.000      1( 0.77)     4( 0.21)     6( 0.01)
+    1       0.059594 0.000      1( 0.77)     4( 0.21)     6( 0.01)
+    2       0.059594 0.000      6( 0.77)     4( 0.21)     1( 0.01)
     3       0.446191 0.000      5( 0.52)     4( 0.47)
     4       0.452446 0.000      7( 0.52)     6( 0.48)
     5       0.452446 0.000      2( 0.52)     1( 0.48)
-    6       0.453454 0.000      8( 0.52)     6( 0.48)
-    7       0.453454 0.000      3( 0.52)     1( 0.48)
-    8       0.560559 0.000      6( 0.51)     4( 0.49)
-    9       0.560559 0.000      1( 0.51)     4( 0.49)
+    6       0.453454 0.000      3( 0.52)     1( 0.48)
+    7       0.453454 0.000      8( 0.52)     6( 0.48)
+    8       0.560559 0.000      1( 0.51)     4( 0.49)
+    9       0.560559 0.000      6( 0.51)     4( 0.49)
  
 
  IBO localization (vir): IBOs will be stored
@@ -1902,7 +1900,30 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
  Exiting Localization driver routine
 
- Task  times  cpu:        0.6s     wall:        0.6s
+          -------------
+          Dipole Moment
+          -------------
+
+ Center of charge (in au) is the expansion point
+         X =      -0.0000000 Y =       0.0000000 Z =      -0.0000000
+
+   Dipole moment        0.0294172911 A.U.
+             DMX        0.0000000000 DMXEFC        0.0000000000
+             DMY        0.0000000000 DMYEFC        0.0000000000
+             DMZ        0.0294172911 DMZEFC        0.0000000000
+   -EFC- dipole         0.0000000000 A.U.
+   Total dipole         0.0294172911 A.U.
+
+   Dipole moment        0.0747718610 Debye(s)
+             DMX        0.0000000000 DMXEFC        0.0000000000
+             DMY        0.0000000000 DMYEFC        0.0000000000
+             DMZ        0.0747718610 DMZEFC        0.0000000000
+   -EFC- dipole         0.0000000000 DEBYE(S)
+   Total dipole         0.0747718610 DEBYE(S)
+
+ 1 a.u. = 2.541766 Debyes 
+
+ Task  times  cpu:        0.7s     wall:        0.7s
  
  
                                 NWChem Input Module
@@ -1924,9 +1945,9 @@ MA usage statistics:
 	current number of blocks	         0	         0
 	maximum number of blocks	        23	        57
 	current total bytes		         0	         0
-	maximum total bytes		   4124576	  22514760
-	maximum total K-bytes		      4125	     22515
-	maximum total M-bytes		         5	        23
+	maximum total bytes		   6057992	  22514728
+	maximum total K-bytes		      6058	     22515
+	maximum total M-bytes		         7	        23
  
  
                                      CITATION
@@ -1982,4 +2003,4 @@ MA usage statistics:
    K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
                                A. T. Wong, Z. Zhang.
 
- Total times  cpu:        0.6s     wall:        0.6s
+ Total times  cpu:        1.0s     wall:        1.0s
diff --git a/QA/tests/localize-pm-allyl/localize-pm-allyl.nw b/QA/tests/localize-pm-allyl/localize-pm-allyl.nw
new file mode 100644
index 0000000000..b9ebf45ceb
--- /dev/null
+++ b/QA/tests/localize-pm-allyl/localize-pm-allyl.nw
@@ -0,0 +1,29 @@
+start testjob
+
+title "allylic_radical IBO localization"
+
+geometry units angstrom
+C         -0.25784636     1.21851111     0.00000000
+H         -1.34417006     1.24248062     0.00000000
+H          0.25678777     2.17304362     0.00000000
+C          0.43614025     0.01428420     0.00000000
+H          1.52527261     0.06222464     0.00000000
+C         -0.14953749    -1.24624893     0.00000000
+H         -1.22943924    -1.36577805     0.00000000
+H          0.44767502    -2.15141880     0.00000000
+end
+
+basis "ao basis"
+  * library 6-31G
+end
+
+dft
+  xc b3lyp
+  mult 2
+end
+
+property
+localization pm 2
+end
+
+task dft property
diff --git a/QA/tests/localize-pm-allyl/localize-pm-allyl.out b/QA/tests/localize-pm-allyl/localize-pm-allyl.out
new file mode 100644
index 0000000000..92ae24d701
--- /dev/null
+++ b/QA/tests/localize-pm-allyl/localize-pm-allyl.out
@@ -0,0 +1,1531 @@
+running on 6 processors
+ argument  1 = allyl_radical.nw
+                                         
+                                         
+ 
+ 
+             Northwest Computational Chemistry Package (NWChem) 7.2.1
+             --------------------------------------------------------
+ 
+ 
+                    Environmental Molecular Sciences Laboratory
+                       Pacific Northwest National Laboratory
+                                Richland, WA 99352
+ 
+                              Copyright (c) 1994-2022
+                       Pacific Northwest National Laboratory
+                            Battelle Memorial Institute
+ 
+             NWChem is an open-source computational chemistry package
+                        distributed under the terms of the
+                      Educational Community License (ECL) 2.0
+             A copy of the license is included with this distribution
+                              in the LICENSE.TXT file
+ 
+                                  ACKNOWLEDGMENT
+                                  --------------
+
+            This software and its documentation were developed at the
+            EMSL at Pacific Northwest National Laboratory, a multiprogram
+            national laboratory, operated for the U.S. Department of Energy
+            by Battelle under Contract Number DE-AC05-76RL01830. Support
+            for this work was provided by the Department of Energy Office
+            of Biological and Environmental Research, Office of Basic
+            Energy Sciences, and the Office of Advanced Scientific Computing.
+
+
+           Job information
+           ---------------
+
+    hostname        = ja04
+    program         = /home/workspace/jochena/nwchem/loc-unr-pr/bin/LINUX64/nwchem
+    date            = Thu Dec 28 09:45:11 2023
+
+    compiled        = Wed_Dec_27_15:35:48_2023
+    source          = /home/workspace/jochena/nwchem/loc-unr-pr
+    nwchem branch   = 7.2.1
+    nwchem revision = nwchem_on_git-5262-g4cee1d3a03
+    ga revision     = 5.8.0
+    use scalapack   = F
+    input           = allyl_radical.nw
+    prefix          = testjob.
+    data base       = ./testjob.db
+    status          = startup
+    nproc           =        5
+    time left       =     -1s
+
+
+
+           Memory information
+           ------------------
+
+    heap     =     26214400 doubles =      200.0 Mbytes
+    stack    =     26214397 doubles =      200.0 Mbytes
+    global   =     52428800 doubles =      400.0 Mbytes (distinct from heap & stack)
+    total    =    104857597 doubles =      800.0 Mbytes
+    verify   = yes
+    hardfail = no 
+
+
+           Directory information
+           ---------------------
+ 
+  0 permanent = .
+  0 scratch   = /tmp
+ 
+ 
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+                         allylic_radical IBO localization
+                         --------------------------------
+
+ Scaling coordinates for geometry "geometry" by  1.889725989
+ (inverse scale =  0.529177249)
+
+ C2V symmetry detected
+
+          ------
+          auto-z
+          ------
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+ 
+                             Geometry "geometry" -> ""
+                             -------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 C                    6.0000     1.23356930     0.00000000    -0.19643284
+    2 H                    1.0000     1.30539041     0.00000000    -1.28059891
+    3 H                    1.0000     2.16433665     0.00000000     0.36003805
+    4 C                    6.0000     0.00000000     0.00000000     0.44401841
+    5 H                    1.0000     0.00000000     0.00000000     1.53420536
+    6 C                    6.0000    -1.23356930     0.00000000    -0.19643284
+    7 H                    1.0000    -1.30539041     0.00000000    -1.28059891
+    8 H                    1.0000    -2.16433665     0.00000000     0.36003805
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      C                 12.000000
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)      64.6894447651
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+    -0.0000000000     0.0000000000    -0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             C2v       
+ Group number             16
+ Group order               4
+ No. of unique centers     5
+ 
+      Symmetry unique atoms
+ 
+     1    2    3    4    5
+ 
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value
+      ----------- --------  ----- ----- ----- ----- ----- ----------
+    1 Stretch                  1     2                       1.08654
+    2 Stretch                  1     3                       1.08443
+    3 Stretch                  1     4                       1.38992
+    4 Stretch                  4     5                       1.09019
+    5 Stretch                  4     6                       1.38992
+    6 Stretch                  6     7                       1.08654
+    7 Stretch                  6     8                       1.08443
+    8 Bend                     1     4     5               117.43768
+    9 Bend                     1     4     6               125.12463
+   10 Bend                     2     1     3               117.08357
+   11 Bend                     2     1     4               121.22773
+   12 Bend                     3     1     4               121.68870
+   13 Bend                     4     6     7               121.22773
+   14 Bend                     4     6     8               121.68870
+   15 Bend                     5     4     6               117.43768
+   16 Bend                     7     6     8               117.08357
+   17 Torsion                  1     4     6     7           0.00000
+   18 Torsion                  1     4     6     8         180.00000
+   19 Torsion                  2     1     4     5         180.00000
+   20 Torsion                  2     1     4     6           0.00000
+   21 Torsion                  3     1     4     5           0.00000
+   22 Torsion                  3     1     4     6         180.00000
+   23 Torsion                  5     4     6     7         180.00000
+   24 Torsion                  5     4     6     8           0.00000
+ 
+ 
+            XYZ format geometry
+            -------------------
+     8
+ geometry
+ C                     1.23356930     0.00000000    -0.19643284
+ H                     1.30539041     0.00000000    -1.28059891
+ H                     2.16433665     0.00000000     0.36003805
+ C                     0.00000000     0.00000000     0.44401841
+ H                     0.00000000     0.00000000     1.53420536
+ C                    -1.23356930     0.00000000    -0.19643284
+ H                    -1.30539041     0.00000000    -1.28059891
+ H                    -2.16433665     0.00000000     0.36003805
+ 
+ ==============================================================================
+                                internuclear distances
+ ------------------------------------------------------------------------------
+       center one      |      center two      | atomic units |  angstroms
+ ------------------------------------------------------------------------------
+    2 H                |   1 C                |     2.05327  |     1.08654
+    3 H                |   1 C                |     2.04927  |     1.08443
+    4 C                |   1 C                |     2.62656  |     1.38992
+    5 H                |   4 C                |     2.06015  |     1.09019
+    6 C                |   4 C                |     2.62656  |     1.38992
+    7 H                |   6 C                |     2.05327  |     1.08654
+    8 H                |   6 C                |     2.04927  |     1.08443
+ ------------------------------------------------------------------------------
+                         number of included internuclear distances:          7
+ ==============================================================================
+
+
+
+ ==============================================================================
+                                 internuclear angles
+ ------------------------------------------------------------------------------
+        center 1       |       center 2       |       center 3       |  degrees
+ ------------------------------------------------------------------------------
+    2 H                |   1 C                |   3 H                |   117.08
+    2 H                |   1 C                |   4 C                |   121.23
+    3 H                |   1 C                |   4 C                |   121.69
+    1 C                |   4 C                |   5 H                |   117.44
+    1 C                |   4 C                |   6 C                |   125.12
+    5 H                |   4 C                |   6 C                |   117.44
+    4 C                |   6 C                |   7 H                |   121.23
+    4 C                |   6 C                |   8 H                |   121.69
+    7 H                |   6 C                |   8 H                |   117.08
+ ------------------------------------------------------------------------------
+                            number of included internuclear angles:          9
+ ==============================================================================
+
+
+
+  library name resolved from: environment
+  library file name is: <
+ /home/workspace/jochena/nwchem/loc-unr-pr/src/basis/libraries/>
+  
+
+
+ Summary of "ao basis" -> "" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ *                           6-31G                    on all atoms 
+
+
+                              NWChem Property Module
+                              ----------------------
+ 
+ 
+                         allylic_radical IBO localization
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+                         allylic_radical IBO localization
+ 
+ 
+                      Basis "ao basis" -> "ao basis" (cartesian)
+                      -----
+  C (Carbon)
+  ----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  3.04752490E+03  0.001835
+  1 S  4.57369510E+02  0.014037
+  1 S  1.03948690E+02  0.068843
+  1 S  2.92101550E+01  0.232184
+  1 S  9.28666300E+00  0.467941
+  1 S  3.16392700E+00  0.362312
+ 
+  2 S  7.86827240E+00 -0.119332
+  2 S  1.88128850E+00 -0.160854
+  2 S  5.44249300E-01  1.143456
+ 
+  3 P  7.86827240E+00  0.068999
+  3 P  1.88128850E+00  0.316424
+  3 P  5.44249300E-01  0.744308
+ 
+  4 S  1.68714400E-01  1.000000
+ 
+  5 P  1.68714400E-01  1.000000
+ 
+  H (Hydrogen)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  1.87311370E+01  0.033495
+  1 S  2.82539370E+00  0.234727
+  1 S  6.40121700E-01  0.813757
+ 
+  2 S  1.61277800E-01  1.000000
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           6-31G                   5        9   3s2p
+ H                           6-31G                   2        2   2s
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           6-31G                   5        9   3s2p
+ H                           6-31G                   2        2   2s
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1         18
+        a2          2
+        b1         13
+        b2          4
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     8
+          No. of electrons :    23
+           Alpha electrons :    12
+            Beta electrons :    11
+          Charge           :     0
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          AO basis - number of functions:    37
+                     number of shells:    25
+          Convergence on energy requested:  1.00D-07
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  fine      
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       70          10.0       590
+          H                   0.35       60          11.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:   320
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-11
+          AO Gaussian exp screening on grid/accAOfunc:  16
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+ 
+      Superposition of Atomic Density Guess
+      -------------------------------------
+ 
+ Sum of atomic energies:        -115.47192514
+ 
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =    -117.175105
+ 1-e energy   =    -281.394383
+ 2-e energy   =      99.529834
+ HOMO         =      -0.144674
+ LUMO         =       0.085646
+ 
+ 
+   Symmetry analysis of molecular orbitals - initial alpha
+   -------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1          2 a2          3 b1          4 b2      
+ 
+  Orbital symmetries:
+ 
+     1 a1          2 b1          3 a1          4 a1          5 b1      
+     6 a1          7 a1          8 b1          9 b1         10 a1      
+    11 b2         12 a2         13 b2         14 a1         15 a1      
+    16 b1         17 a1         18 b1         19 a1         20 b1      
+    21 b1         22 a1      
+ 
+ 
+   Symmetry analysis of molecular orbitals - initial beta
+   ------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1          2 a2          3 b1          4 b2      
+ 
+  Orbital symmetries:
+ 
+     1 a1          2 b1          3 a1          4 a1          5 b1      
+     6 a1          7 a1          8 b1          9 b1         10 a1      
+    11 b2         12 a2         13 b2         14 a1         15 a1      
+    16 b1         17 a1         18 b1         19 a1         20 b1      
+    21 b1         22 a1      
+ 
+   Time after variat. SCF:      0.1
+   Time prior to 1st pass:      0.1
+
+ #quartets = 2.710D+04 #integrals = 7.890D+04 #direct =  0.0% #cached =100.0%
+
+
+ Integral file          = /tmp/testjob.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      3        Max. records in file   =  27633
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+File balance: exchanges=     0  moved=     0  time=   0.0
+
+
+ Grid_pts file          = /tmp/testjob.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     15        Max. recs in file   =    147327
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       25.83            25830616
+          Stack Space remaining (MW):       26.21            26213804
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -117.2043520728 -1.82D+02  6.04D-03  5.34D-02     0.2
+                                                     6.35D-03  5.56D-02
+ d= 0,ls=0.0,diis     2   -117.2344640777 -3.01D-02  1.65D-03  1.92D-03     0.2
+                                                     1.73D-03  2.21D-03
+ d= 0,ls=0.0,diis     3   -117.2355170466 -1.05D-03  8.35D-04  1.28D-03     0.2
+                                                     8.19D-04  1.11D-03
+ d= 0,ls=0.0,diis     4   -117.2362786507 -7.62D-04  3.90D-04  7.14D-05     0.3
+                                                     2.22D-04  3.22D-05
+ d= 0,ls=0.0,diis     5   -117.2363574889 -7.88D-05  5.71D-05  7.64D-06     0.3
+                                                     1.82D-04  3.85D-05
+  Resetting Diis
+ d= 0,ls=0.0,diis     6   -117.2363785636 -2.11D-05  9.71D-05  5.68D-06     0.3
+                                                     6.74D-05  6.46D-07
+ d= 0,ls=0.0,diis     7   -117.2363826777 -4.11D-06  5.89D-06  1.48D-08     0.4
+                                                     5.29D-06  1.52D-08
+ d= 0,ls=0.0,diis     8   -117.2363826954 -1.77D-08  1.90D-06  2.21D-09     0.4
+                                                     2.26D-06  2.66D-09
+
+
+         Total DFT energy =     -117.236382695362
+      One electron energy =     -284.107509136771
+           Coulomb energy =      120.273802621779
+    Exchange-Corr. energy =      -18.092120945436
+ Nuclear repulsion energy =       64.689444765066
+
+ Numeric. integr. density =       23.000000851568
+
+     Total iterative time =      0.3s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1                6.0          6.0
+                     a2                1.0          0.0
+                     b1                4.0          4.0
+                     b2                1.0          1.0
+ 
+ 
+                    DFT Final Alpha Molecular Orbital Analysis
+                    ------------------------------------------
+ 
+ Vector    1  Occ=1.000000D+00  E=-1.018863D+01  Symmetry=a1
+              MO Center= -1.3D-15,  1.3D-31,  4.4D-01, r^2= 5.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      0.989195  4 C  s                  1      0.077157  1 C  s          
+    25      0.077157  6 C  s                 15      0.035072  4 C  s          
+    19     -0.030869  4 C  s          
+ 
+ Vector    2  Occ=1.000000D+00  E=-1.018556D+01  Symmetry=b1
+              MO Center=  1.4D-10, -4.3D-18, -2.0D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.703625  1 C  s                 25     -0.703625  6 C  s          
+     2      0.025292  1 C  s                 26     -0.025292  6 C  s          
+ 
+ Vector    3  Occ=1.000000D+00  E=-1.018550D+01  Symmetry=a1
+              MO Center= -1.4D-10,  2.6D-28, -1.9D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.699332  1 C  s                 25      0.699332  6 C  s          
+    14     -0.109414  4 C  s          
+ 
+ Vector    4  Occ=1.000000D+00  E=-7.923042D-01  Symmetry=a1
+              MO Center=  2.0D-15,  1.1D-18,  8.7D-02, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.311971  4 C  s                  2      0.228055  1 C  s          
+    26      0.228055  6 C  s                  6      0.185524  1 C  s          
+    30      0.185524  6 C  s                 19      0.170879  4 C  s          
+    14     -0.157014  4 C  s                  1     -0.116502  1 C  s          
+    25     -0.116502  6 C  s                  3     -0.080682  1 C  px         
+ 
+ Vector    5  Occ=1.000000D+00  E=-6.811422D-01  Symmetry=b1
+              MO Center=  1.4D-18,  6.6D-17, -1.1D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.291768  1 C  s                 26     -0.291768  6 C  s          
+     6      0.264563  1 C  s                 30     -0.264563  6 C  s          
+    16      0.216367  4 C  px                 1     -0.146330  1 C  s          
+    25      0.146330  6 C  s                 12      0.111269  3 H  s          
+    36     -0.111269  8 H  s                 10      0.097830  2 H  s          
+ 
+ Vector    6  Occ=1.000000D+00  E=-5.566868D-01  Symmetry=a1
+              MO Center=  4.3D-16, -1.0D-17,  4.2D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.242483  4 C  s                 19      0.232054  4 C  s          
+    23      0.180814  5 H  s                  6     -0.164349  1 C  s          
+    30     -0.164349  6 C  s                 18      0.152139  4 C  pz         
+     2     -0.149518  1 C  s                 26     -0.149518  6 C  s          
+     5      0.139435  1 C  pz                29      0.139435  6 C  pz         
+ 
+ Vector    7  Occ=1.000000D+00  E=-4.777968D-01  Symmetry=a1
+              MO Center= -3.7D-15,  7.8D-18,  1.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.276864  4 C  pz                 3      0.259085  1 C  px         
+    27     -0.259085  6 C  px                12      0.174037  3 H  s          
+    36      0.174037  8 H  s                  5      0.133800  1 C  pz         
+    29      0.133800  6 C  pz                23      0.123991  5 H  s          
+    13      0.109836  3 H  s                 37      0.109836  8 H  s          
+ 
+ Vector    8  Occ=1.000000D+00  E=-4.357457D-01  Symmetry=b1
+              MO Center= -2.5D-15,  9.0D-18, -4.0D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.311509  4 C  px                 5      0.302460  1 C  pz         
+    29     -0.302460  6 C  pz                10     -0.187507  2 H  s          
+    34      0.187507  7 H  s                  3     -0.137896  1 C  px         
+    27     -0.137896  6 C  px                11     -0.131249  2 H  s          
+    35      0.131249  7 H  s                  9      0.119677  1 C  pz         
+ 
+ Vector    9  Occ=1.000000D+00  E=-3.847617D-01  Symmetry=b1
+              MO Center=  5.4D-16, -4.7D-34, -9.0D-03, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.320549  1 C  px                27      0.320549  6 C  px         
+    16     -0.249432  4 C  px                12      0.211176  3 H  s          
+    36     -0.211176  8 H  s                 13      0.196892  3 H  s          
+    37     -0.196892  8 H  s                  5      0.127600  1 C  pz         
+    29     -0.127600  6 C  pz                 7      0.120127  1 C  px         
+ 
+ Vector   10  Occ=1.000000D+00  E=-3.585917D-01  Symmetry=a1
+              MO Center=  2.6D-15, -1.2D-17,  1.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.325266  4 C  pz                 5     -0.256707  1 C  pz         
+    29     -0.256707  6 C  pz                23      0.246429  5 H  s          
+    24      0.235425  5 H  s                 11      0.178591  2 H  s          
+    35      0.178591  7 H  s                 10      0.172540  2 H  s          
+    34      0.172540  7 H  s                 22      0.114703  4 C  pz         
+ 
+ Vector   11  Occ=1.000000D+00  E=-3.175397D-01  Symmetry=b2
+              MO Center=  7.3D-16,  3.3D-17,  5.7D-02, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.354758  4 C  py                 4      0.316187  1 C  py         
+    28      0.316187  6 C  py                 8      0.213395  1 C  py         
+    32      0.213395  6 C  py                21      0.210351  4 C  py         
+ 
+ Vector   12  Occ=1.000000D+00  E=-1.933727D-01  Symmetry=a2
+              MO Center= -4.9D-16, -7.0D-17, -2.0D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.437338  1 C  py                28     -0.437338  6 C  py         
+     8      0.388253  1 C  py                32     -0.388253  6 C  py         
+ 
+ Vector   13  Occ=0.000000D+00  E= 4.873411D-02  Symmetry=b2
+              MO Center= -4.5D-17, -2.6D-17,  1.9D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      0.759037  4 C  py                17      0.499591  4 C  py         
+     8     -0.486650  1 C  py                32     -0.486650  6 C  py         
+     4     -0.285542  1 C  py                28     -0.285542  6 C  py         
+ 
+ Vector   14  Occ=0.000000D+00  E= 1.105924D-01  Symmetry=a1
+              MO Center=  1.6D-16,  4.9D-17,  6.1D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      1.061885  3 H  s                 37      1.061885  8 H  s          
+    24      1.031659  5 H  s                  6     -0.921185  1 C  s          
+    19     -0.919617  4 C  s                 30     -0.921185  6 C  s          
+     7     -0.496574  1 C  px                31      0.496574  6 C  px         
+    22     -0.457779  4 C  pz                11      0.382028  2 H  s          
+ 
+ Vector   15  Occ=0.000000D+00  E= 1.336269D-01  Symmetry=a1
+              MO Center=  2.4D-14,  1.5D-16, -6.8D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.242144  2 H  s                 35      1.242144  7 H  s          
+    24     -0.984890  5 H  s                  6     -0.832039  1 C  s          
+    30     -0.832039  6 C  s                  9      0.568865  1 C  pz         
+    33      0.568865  6 C  pz                19      0.544640  4 C  s          
+    22      0.319169  4 C  pz                 5      0.228905  1 C  pz         
+ 
+ Vector   16  Occ=0.000000D+00  E= 1.502236D-01  Symmetry=b1
+              MO Center= -2.6D-14, -2.3D-17, -4.4D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.778640  1 C  s                 30     -1.778640  6 C  s          
+    11     -1.000884  2 H  s                 35      1.000884  7 H  s          
+    13     -0.950460  3 H  s                 37      0.950460  8 H  s          
+    20     -0.655101  4 C  px                 7      0.192477  1 C  px         
+    31      0.192477  6 C  px                 3      0.134343  1 C  px         
+ 
+ Vector   17  Occ=0.000000D+00  E= 1.945381D-01  Symmetry=b1
+              MO Center= -6.0D-14, -2.0D-18, -3.2D-01, r^2= 6.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      1.314625  3 H  s                 37     -1.314625  8 H  s          
+    11     -1.048848  2 H  s                 35      1.048848  7 H  s          
+     9     -0.817431  1 C  pz                33      0.817431  6 C  pz         
+     7     -0.702856  1 C  px                31     -0.702856  6 C  px         
+     5     -0.240030  1 C  pz                29      0.240030  6 C  pz         
+ 
+ Vector   18  Occ=0.000000D+00  E= 1.994170D-01  Symmetry=a1
+              MO Center=  4.5D-14, -1.6D-16,  7.2D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      2.241820  4 C  s                 24     -1.522620  5 H  s          
+     9     -0.968039  1 C  pz                13      0.970370  3 H  s          
+    33     -0.968039  6 C  pz                37      0.970370  8 H  s          
+    11     -0.713075  2 H  s                 35     -0.713075  7 H  s          
+    22      0.701435  4 C  pz                 6     -0.677862  1 C  s          
+ 
+ Vector   19  Occ=0.000000D+00  E= 3.094262D-01  Symmetry=a1
+              MO Center= -2.0D-14, -3.8D-17, -1.9D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      3.509969  4 C  s                 22     -2.455881  4 C  pz         
+     7      2.076582  1 C  px                31     -2.076582  6 C  px         
+     6     -1.889875  1 C  s                 30     -1.889875  6 C  s          
+    24      1.347214  5 H  s                 13     -0.886021  3 H  s          
+    37     -0.886021  8 H  s                 11      0.504653  2 H  s          
+ 
+ Vector   20  Occ=0.000000D+00  E= 3.735607D-01  Symmetry=b1
+              MO Center=  3.7D-14,  2.6D-17, -1.1D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      3.515496  4 C  px                 6     -2.062663  1 C  s          
+    30      2.062663  6 C  s                  9     -1.678155  1 C  pz         
+    33      1.678155  6 C  pz                 7      1.635139  1 C  px         
+    31      1.635139  6 C  px                11     -1.074280  2 H  s          
+    35      1.074280  7 H  s                 16      0.370034  4 C  px         
+ 
+ Vector   21  Occ=0.000000D+00  E= 5.184720D-01  Symmetry=b1
+              MO Center= -7.1D-16,  2.4D-32,  4.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.072150  4 C  px                16     -0.518091  4 C  px         
+     9      0.514299  1 C  pz                33     -0.514299  6 C  pz         
+     7     -0.484996  1 C  px                31     -0.484996  6 C  px         
+     6     -0.461500  1 C  s                 30      0.461500  6 C  s          
+     5     -0.368394  1 C  pz                29      0.368394  6 C  pz         
+ 
+ Vector   22  Occ=0.000000D+00  E= 5.272534D-01  Symmetry=b2
+              MO Center= -7.2D-16, -1.4D-21, -1.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.683870  1 C  py                 8     -0.685405  1 C  py         
+    28      0.683870  6 C  py                32     -0.685405  6 C  py         
+    17      0.406451  4 C  py                21     -0.138282  4 C  py         
+ 
+ Vector   23  Occ=0.000000D+00  E= 5.453064D-01  Symmetry=a1
+              MO Center=  2.6D-16,  5.0D-17, -3.8D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7     -0.588233  1 C  px                31      0.588233  6 C  px         
+     3      0.557448  1 C  px                27     -0.557448  6 C  px         
+    22     -0.386603  4 C  pz                 9     -0.306213  1 C  pz         
+    33     -0.306213  6 C  pz                12      0.295561  3 H  s          
+    36      0.295561  8 H  s                  2     -0.269548  1 C  s          
+ 
+ Vector   24  Occ=0.000000D+00  E= 5.941277D-01  Symmetry=a2
+              MO Center=  4.3D-15, -6.0D-16, -2.0D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.869603  1 C  py                32     -0.869603  6 C  py         
+     4     -0.756232  1 C  py                28      0.756232  6 C  py         
+ 
+ Vector   25  Occ=0.000000D+00  E= 6.528246D-01  Symmetry=a1
+              MO Center=  5.7D-16,  6.3D-17,  5.6D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.810897  1 C  pz                33      0.810897  6 C  pz         
+    19      0.610975  4 C  s                 23     -0.590939  5 H  s          
+     5     -0.446797  1 C  pz                29     -0.446797  6 C  pz         
+     2     -0.414759  1 C  s                 26     -0.414759  6 C  s          
+     3      0.361939  1 C  px                27     -0.361939  6 C  px         
+ 
+ Vector   26  Occ=0.000000D+00  E= 6.631011D-01  Symmetry=b2
+              MO Center= -4.1D-15, -2.2D-22,  4.2D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      1.579206  4 C  py                17     -1.006958  4 C  py         
+     8     -0.742633  1 C  py                32     -0.742633  6 C  py         
+     4      0.311746  1 C  py                28      0.311746  6 C  py         
+ 
+ Vector   27  Occ=0.000000D+00  E= 6.728866D-01  Symmetry=a1
+              MO Center=  1.0D-14, -1.2D-16, -3.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      1.256767  4 C  s                  6      0.900120  1 C  s          
+    30      0.900120  6 C  s                 15     -0.850745  4 C  s          
+     2     -0.554911  1 C  s                 26     -0.554911  6 C  s          
+     7      0.526938  1 C  px                31     -0.526938  6 C  px         
+    10     -0.415485  2 H  s                 12     -0.413490  3 H  s          
+ 
+ Vector   28  Occ=0.000000D+00  E= 6.940530D-01  Symmetry=b1
+              MO Center= -6.7D-15,  5.7D-16, -1.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.777706  4 C  px                 6     -0.696096  1 C  s          
+    30      0.696096  6 C  s                  7     -0.657885  1 C  px         
+    31     -0.657885  6 C  px                20     -0.646742  4 C  px         
+    10      0.393732  2 H  s                 34     -0.393732  7 H  s          
+    12      0.385313  3 H  s                 36     -0.385313  8 H  s          
+ 
+ Vector   29  Occ=0.000000D+00  E= 8.529369D-01  Symmetry=a1
+              MO Center= -5.0D-18, -2.2D-18, -1.1D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      3.040805  4 C  pz                24     -1.790923  5 H  s          
+     9     -1.604541  1 C  pz                33     -1.604541  6 C  pz         
+    11     -1.331213  2 H  s                 35     -1.331213  7 H  s          
+     6      1.288500  1 C  s                 30      1.288500  6 C  s          
+     7     -1.102555  1 C  px                31      1.102555  6 C  px         
+ 
+ Vector   30  Occ=0.000000D+00  E= 8.824746D-01  Symmetry=b1
+              MO Center=  3.5D-14,  1.1D-17, -1.2D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.892821  1 C  pz                33     -1.892821  6 C  pz         
+    13     -1.569877  3 H  s                 37      1.569877  8 H  s          
+    20     -1.522827  4 C  px                 6      1.251634  1 C  s          
+    30     -1.251634  6 C  s                 11      1.166054  2 H  s          
+    35     -1.166054  7 H  s                  7      0.794224  1 C  px         
+ 
+ Vector   31  Occ=0.000000D+00  E= 9.258873D-01  Symmetry=a1
+              MO Center= -3.3D-15,  2.0D-18,  6.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.903851  5 H  s                 22     -1.385920  4 C  pz         
+    19     -0.829461  4 C  s                 23     -0.826735  5 H  s          
+    11     -0.776601  2 H  s                 35     -0.776601  7 H  s          
+    18      0.729552  4 C  pz                15      0.599836  4 C  s          
+     9     -0.496541  1 C  pz                33     -0.496541  6 C  pz         
+ 
+ Vector   32  Occ=0.000000D+00  E= 9.484157D-01  Symmetry=a1
+              MO Center= -2.3D-14, -1.9D-17,  4.2D-02, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.297346  1 C  s                 30      1.297346  6 C  s          
+    13     -1.215212  3 H  s                 37     -1.215212  8 H  s          
+    19      0.860352  4 C  s                  2     -0.825654  1 C  s          
+    26     -0.825654  6 C  s                  7      0.664925  1 C  px         
+    31     -0.664925  6 C  px                12      0.622769  3 H  s          
+ 
+ Vector   33  Occ=0.000000D+00  E= 9.803830D-01  Symmetry=b1
+              MO Center= -2.3D-15,  3.3D-18, -6.3D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.503241  4 C  px                11     -1.269582  2 H  s          
+    35      1.269582  7 H  s                  7      0.992531  1 C  px         
+    31      0.992531  6 C  px                13     -0.819100  3 H  s          
+    37      0.819100  8 H  s                  9     -0.786768  1 C  pz         
+    33      0.786768  6 C  pz                10      0.638921  2 H  s          
+ 
+ Vector   34  Occ=0.000000D+00  E= 1.025991D+00  Symmetry=b1
+              MO Center=  3.9D-14,  1.2D-17, -1.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      3.901399  1 C  s                 30     -3.901399  6 C  s          
+    20     -2.724514  4 C  px                 2     -1.454449  1 C  s          
+    26      1.454449  6 C  s                  7     -1.260182  1 C  px         
+    31     -1.260182  6 C  px                16      0.517882  4 C  px         
+     9      0.507381  1 C  pz                33     -0.507381  6 C  pz         
+ 
+ Vector   35  Occ=0.000000D+00  E= 1.165403D+00  Symmetry=a1
+              MO Center= -9.0D-13,  2.0D-17,  4.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      5.965253  4 C  s                  6     -3.337609  1 C  s          
+    30     -3.337609  6 C  s                 15     -1.723962  4 C  s          
+     2      1.004290  1 C  s                 26      1.004290  6 C  s          
+     9     -0.917896  1 C  pz                33     -0.917896  6 C  pz         
+     7      0.711459  1 C  px                31     -0.711459  6 C  px         
+ 
+ Vector   36  Occ=0.000000D+00  E= 1.170182D+00  Symmetry=b1
+              MO Center=  8.6D-13,  2.8D-19, -1.8D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      3.503238  4 C  px                 9     -2.313617  1 C  pz         
+    33      2.313617  6 C  pz                 6     -2.160866  1 C  s          
+    30      2.160866  6 C  s                 12      0.709991  3 H  s          
+    36     -0.709991  8 H  s                 13      0.626903  3 H  s          
+    37     -0.626903  8 H  s                 10     -0.554108  2 H  s          
+ 
+ Vector   37  Occ=0.000000D+00  E= 1.357576D+00  Symmetry=a1
+              MO Center= -5.3D-15,  2.4D-18,  1.0D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      4.832214  4 C  pz                19     -3.641134  4 C  s          
+     6      3.023516  1 C  s                 30      3.023516  6 C  s          
+     7     -1.806589  1 C  px                31      1.806589  6 C  px         
+     9     -1.531209  1 C  pz                33     -1.531209  6 C  pz         
+    24     -1.440044  5 H  s                 15      0.983842  4 C  s          
+ 
+ 
+                     DFT Final Beta Molecular Orbital Analysis
+                     -----------------------------------------
+ 
+ Vector    1  Occ=1.000000D+00  E=-1.019220D+01  Symmetry=a1
+              MO Center=  1.3D-16,  1.9D-32,  4.4D-01, r^2= 2.9D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      0.994927  4 C  s                 15      0.035889  4 C  s          
+    19     -0.032312  4 C  s          
+ 
+ Vector    2  Occ=1.000000D+00  E=-1.017635D+01  Symmetry=b1
+              MO Center= -5.0D-11,  3.6D-18, -2.0D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.703756  1 C  s                 25     -0.703756  6 C  s          
+ 
+ Vector    3  Occ=1.000000D+00  E=-1.017633D+01  Symmetry=a1
+              MO Center=  5.0D-11,  8.1D-29, -2.0D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.703543  1 C  s                 25      0.703543  6 C  s          
+ 
+ Vector    4  Occ=1.000000D+00  E=-7.813210D-01  Symmetry=a1
+              MO Center= -9.9D-16, -4.6D-18,  1.4D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.334798  4 C  s                 19      0.228980  4 C  s          
+     2      0.211041  1 C  s                 26      0.211041  6 C  s          
+    14     -0.167486  4 C  s                  6      0.140101  1 C  s          
+    30      0.140101  6 C  s                  1     -0.108452  1 C  s          
+    25     -0.108452  6 C  s                 23      0.086298  5 H  s          
+ 
+ Vector    5  Occ=1.000000D+00  E=-6.548964D-01  Symmetry=b1
+              MO Center=  7.0D-16,  2.5D-16, -9.3D-02, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.285049  1 C  s                 26     -0.285049  6 C  s          
+    16      0.232796  4 C  px                 6      0.213290  1 C  s          
+    30     -0.213290  6 C  s                  1     -0.142246  1 C  s          
+    25      0.142246  6 C  s                 12      0.120878  3 H  s          
+    36     -0.120878  8 H  s                 10      0.104118  2 H  s          
+ 
+ Vector    6  Occ=1.000000D+00  E=-5.495977D-01  Symmetry=a1
+              MO Center= -1.6D-15,  2.3D-17,  3.5D-03, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.224060  4 C  s                 19      0.208695  4 C  s          
+    23      0.180390  5 H  s                 18      0.172428  4 C  pz         
+     2     -0.157118  1 C  s                 26     -0.157118  6 C  s          
+     6     -0.145728  1 C  s                 10     -0.146430  2 H  s          
+    30     -0.145728  6 C  s                 34     -0.146430  7 H  s          
+ 
+ Vector    7  Occ=1.000000D+00  E=-4.726166D-01  Symmetry=a1
+              MO Center=  3.6D-15,  2.1D-17,  2.0D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.281695  4 C  pz                 3      0.256916  1 C  px         
+    27     -0.256916  6 C  px                12      0.181808  3 H  s          
+    36      0.181808  8 H  s                 13      0.122329  3 H  s          
+    23      0.122663  5 H  s                 37      0.122329  8 H  s          
+     5      0.119903  1 C  pz                29      0.119903  6 C  pz         
+ 
+ Vector    8  Occ=1.000000D+00  E=-4.295553D-01  Symmetry=b1
+              MO Center= -3.3D-15, -3.5D-17, -4.1D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.320056  4 C  px                 5      0.293132  1 C  pz         
+    29     -0.293132  6 C  pz                10     -0.193215  2 H  s          
+    34      0.193215  7 H  s                 11     -0.142969  2 H  s          
+    35      0.142969  7 H  s                  3     -0.138391  1 C  px         
+    27     -0.138391  6 C  px                 9      0.109603  1 C  pz         
+ 
+ Vector    9  Occ=1.000000D+00  E=-3.786139D-01  Symmetry=b1
+              MO Center=  2.0D-15,  6.0D-18, -9.7D-03, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.310580  1 C  px                27      0.310580  6 C  px         
+    16     -0.254813  4 C  px                12      0.216488  3 H  s          
+    36     -0.216488  8 H  s                 13      0.211611  3 H  s          
+    37     -0.211611  8 H  s                  5      0.127912  1 C  pz         
+    29     -0.127912  6 C  pz                 7      0.108943  1 C  px         
+ 
+ Vector   10  Occ=1.000000D+00  E=-3.558635D-01  Symmetry=a1
+              MO Center= -2.7D-16, -2.3D-31,  8.7D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.323275  4 C  pz                 5     -0.253791  1 C  pz         
+    29     -0.253791  6 C  pz                23      0.239061  5 H  s          
+    24      0.229499  5 H  s                 11      0.189921  2 H  s          
+    35      0.189921  7 H  s                 10      0.178505  2 H  s          
+    34      0.178505  7 H  s                 22      0.111371  4 C  pz         
+ 
+ Vector   11  Occ=1.000000D+00  E=-2.866724D-01  Symmetry=b2
+              MO Center= -1.1D-15,  3.3D-16,  1.8D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.445361  4 C  py                21      0.304822  4 C  py         
+     4      0.240794  1 C  py                28      0.240794  6 C  py         
+     8      0.160156  1 C  py                32      0.160156  6 C  py         
+ 
+ Vector   12  Occ=0.000000D+00  E=-6.885084D-02  Symmetry=a2
+              MO Center=  2.1D-15, -4.4D-16, -2.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.432503  1 C  py                32     -0.432503  6 C  py         
+     4      0.397830  1 C  py                28     -0.397830  6 C  py         
+ 
+ Vector   13  Occ=0.000000D+00  E= 7.554204D-02  Symmetry=b2
+              MO Center= -1.4D-15, -4.5D-16,  5.0D-02, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      0.710597  4 C  py                 8     -0.555117  1 C  py         
+    32     -0.555117  6 C  py                17      0.451117  4 C  py         
+     4     -0.295128  1 C  py                28     -0.295128  6 C  py         
+ 
+ Vector   14  Occ=0.000000D+00  E= 1.140442D-01  Symmetry=a1
+              MO Center=  1.2D-14,  5.5D-17,  8.5D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24     -1.223162  5 H  s                 19      1.120662  4 C  s          
+    13     -1.011807  3 H  s                 37     -1.011807  8 H  s          
+     6      0.739425  1 C  s                 30      0.739425  6 C  s          
+    22      0.503319  4 C  pz                 7      0.500618  1 C  px         
+    31     -0.500618  6 C  px                18      0.240558  4 C  pz         
+ 
+ Vector   15  Occ=0.000000D+00  E= 1.380966D-01  Symmetry=a1
+              MO Center= -1.5D-16,  4.2D-16, -8.8D-01, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.288027  2 H  s                 35      1.288027  7 H  s          
+     6     -0.951060  1 C  s                 30     -0.951060  6 C  s          
+    24     -0.825756  5 H  s                  9      0.575182  1 C  pz         
+    33      0.575182  6 C  pz                19      0.343224  4 C  s          
+    22      0.269610  4 C  pz                 5      0.221668  1 C  pz         
+ 
+ Vector   16  Occ=0.000000D+00  E= 1.591527D-01  Symmetry=b1
+              MO Center=  1.0D-14,  5.1D-17, -4.2D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.767337  1 C  s                 30     -1.767337  6 C  s          
+    11     -1.007149  2 H  s                 35      1.007149  7 H  s          
+    13     -0.975802  3 H  s                 37      0.975802  8 H  s          
+    20     -0.614762  4 C  px                 7      0.226763  1 C  px         
+    31      0.226763  6 C  px                 3      0.137385  1 C  px         
+ 
+ Vector   17  Occ=0.000000D+00  E= 1.987900D-01  Symmetry=b1
+              MO Center= -3.2D-15,  2.0D-17, -3.5D-01, r^2= 6.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      1.307085  3 H  s                 37     -1.307085  8 H  s          
+    11     -1.069480  2 H  s                 35      1.069480  7 H  s          
+     9     -0.830439  1 C  pz                33      0.830439  6 C  pz         
+     7     -0.702336  1 C  px                31     -0.702336  6 C  px         
+     5     -0.240846  1 C  pz                29      0.240846  6 C  pz         
+ 
+ Vector   18  Occ=0.000000D+00  E= 2.023402D-01  Symmetry=a1
+              MO Center= -1.9D-14, -3.5D-17,  7.0D-01, r^2= 5.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      2.136848  4 C  s                 24     -1.489193  5 H  s          
+    13      1.037768  3 H  s                 37      1.037768  8 H  s          
+     9     -0.975685  1 C  pz                33     -0.975685  6 C  pz         
+    22      0.718067  4 C  pz                11     -0.711350  2 H  s          
+    35     -0.711350  7 H  s                  6     -0.689344  1 C  s          
+ 
+ Vector   19  Occ=0.000000D+00  E= 3.122795D-01  Symmetry=a1
+              MO Center=  2.1D-15,  2.0D-19, -2.3D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      3.554960  4 C  s                 22     -2.448637  4 C  pz         
+     7      2.076777  1 C  px                31     -2.076777  6 C  px         
+     6     -1.928774  1 C  s                 30     -1.928774  6 C  s          
+    24      1.320169  5 H  s                 13     -0.856774  3 H  s          
+    37     -0.856774  8 H  s                 11      0.517619  2 H  s          
+ 
+ Vector   20  Occ=0.000000D+00  E= 3.774371D-01  Symmetry=b1
+              MO Center=  2.9D-16, -1.2D-16, -1.0D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      3.542853  4 C  px                 6     -2.090481  1 C  s          
+    30      2.090481  6 C  s                  9     -1.682595  1 C  pz         
+    33      1.682595  6 C  pz                 7      1.635159  1 C  px         
+    31      1.635159  6 C  px                11     -1.061877  2 H  s          
+    35      1.061877  7 H  s                 16      0.352910  4 C  px         
+ 
+ Vector   21  Occ=0.000000D+00  E= 5.219394D-01  Symmetry=b1
+              MO Center= -2.4D-15, -6.5D-18,  4.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.085056  4 C  px                16     -0.531163  4 C  px         
+     9      0.501859  1 C  pz                33     -0.501859  6 C  pz         
+     7     -0.485336  1 C  px                31     -0.485336  6 C  px         
+     6     -0.464869  1 C  s                 30      0.464869  6 C  s          
+     5     -0.360958  1 C  pz                29      0.360958  6 C  pz         
+ 
+ Vector   22  Occ=0.000000D+00  E= 5.490252D-01  Symmetry=a1
+              MO Center=  2.5D-16, -3.0D-17, -3.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7     -0.556444  1 C  px                31      0.556444  6 C  px         
+     3      0.545846  1 C  px                27     -0.545846  6 C  px         
+    22     -0.436341  4 C  pz                 9     -0.304222  1 C  pz         
+    33     -0.304222  6 C  pz                12      0.299349  3 H  s          
+    36      0.299349  8 H  s                 10     -0.270669  2 H  s          
+ 
+ Vector   23  Occ=0.000000D+00  E= 5.590145D-01  Symmetry=b2
+              MO Center=  1.7D-15,  3.9D-20,  2.4D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.623372  1 C  py                28      0.623372  6 C  py         
+    17      0.595780  4 C  py                21     -0.502201  4 C  py         
+     8     -0.481101  1 C  py                32     -0.481101  6 C  py         
+ 
+ Vector   24  Occ=0.000000D+00  E= 6.397364D-01  Symmetry=a2
+              MO Center=  2.1D-15, -5.4D-16, -2.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8     -0.848463  1 C  py                32      0.848463  6 C  py         
+     4      0.777742  1 C  py                28     -0.777742  6 C  py         
+ 
+ Vector   25  Occ=0.000000D+00  E= 6.571127D-01  Symmetry=a1
+              MO Center=  3.9D-16, -3.0D-17,  5.8D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.768800  1 C  pz                33      0.768800  6 C  pz         
+    19      0.716643  4 C  s                 23     -0.599720  5 H  s          
+     5     -0.436907  1 C  pz                29     -0.436907  6 C  pz         
+     2     -0.418733  1 C  s                 26     -0.418733  6 C  s          
+    15     -0.386911  4 C  s                  3      0.371314  1 C  px         
+ 
+ Vector   26  Occ=0.000000D+00  E= 6.650933D-01  Symmetry=b2
+              MO Center= -3.7D-15,  1.2D-20,  2.5D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      1.511068  4 C  py                17     -0.893198  4 C  py         
+     8     -0.859294  1 C  py                32     -0.859294  6 C  py         
+     4      0.461192  1 C  py                28      0.461192  6 C  py         
+ 
+ Vector   27  Occ=0.000000D+00  E= 6.806360D-01  Symmetry=a1
+              MO Center= -2.2D-14, -2.5D-16, -3.4D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      1.332375  4 C  s                 15     -0.867716  4 C  s          
+     6      0.813298  1 C  s                 30      0.813298  6 C  s          
+     7      0.542491  1 C  px                31     -0.542491  6 C  px         
+     2     -0.503561  1 C  s                 26     -0.503561  6 C  s          
+     9     -0.418566  1 C  pz                10     -0.419445  2 H  s          
+ 
+ Vector   28  Occ=0.000000D+00  E= 7.033099D-01  Symmetry=b1
+              MO Center=  2.4D-14,  8.3D-16, -1.6D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.788288  4 C  px                20     -0.674094  4 C  px         
+     7     -0.661854  1 C  px                31     -0.661854  6 C  px         
+     6     -0.630476  1 C  s                 30      0.630476  6 C  s          
+    10      0.396404  2 H  s                 34     -0.396404  7 H  s          
+    12      0.380833  3 H  s                 36     -0.380833  8 H  s          
+ 
+ Vector   29  Occ=0.000000D+00  E= 8.556738D-01  Symmetry=a1
+              MO Center=  8.8D-16, -3.5D-18,  5.4D-03, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      3.086266  4 C  pz                24     -1.884454  5 H  s          
+     9     -1.589809  1 C  pz                33     -1.589809  6 C  pz         
+    11     -1.282226  2 H  s                 35     -1.282226  7 H  s          
+     6      1.240791  1 C  s                 30      1.240791  6 C  s          
+     7     -1.103664  1 C  px                31      1.103664  6 C  px         
+ 
+ Vector   30  Occ=0.000000D+00  E= 8.884970D-01  Symmetry=b1
+              MO Center=  5.2D-15,  2.7D-17, -1.4D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.858665  1 C  pz                33     -1.858665  6 C  pz         
+    13     -1.540946  3 H  s                 37      1.540946  8 H  s          
+    20     -1.444318  4 C  px                11      1.173873  2 H  s          
+    35     -1.173873  7 H  s                  6      1.163680  1 C  s          
+    30     -1.163680  6 C  s                  7      0.790994  1 C  px         
+ 
+ Vector   31  Occ=0.000000D+00  E= 9.261122D-01  Symmetry=a1
+              MO Center= -1.1D-15, -2.4D-17,  6.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.832808  5 H  s                 22     -1.238210  4 C  pz         
+    19     -0.888600  4 C  s                 23     -0.822241  5 H  s          
+    11     -0.808235  2 H  s                 35     -0.808235  7 H  s          
+    18      0.687265  4 C  pz                15      0.623517  4 C  s          
+     9     -0.575791  1 C  pz                33     -0.575791  6 C  pz         
+ 
+ Vector   32  Occ=0.000000D+00  E= 9.551284D-01  Symmetry=a1
+              MO Center= -8.8D-14, -1.8D-17, -1.9D-02, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.189721  1 C  s                 30      1.189721  6 C  s          
+    13     -1.179195  3 H  s                 37     -1.179195  8 H  s          
+    19      1.045387  4 C  s                  2     -0.815210  1 C  s          
+    26     -0.815210  6 C  s                  7      0.703016  1 C  px         
+    31     -0.703016  6 C  px                15     -0.633826  4 C  s          
+ 
+ Vector   33  Occ=0.000000D+00  E= 9.846395D-01  Symmetry=b1
+              MO Center=  6.8D-14, -3.4D-18, -5.8D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.669935  4 C  px                11     -1.220491  2 H  s          
+    35      1.220491  7 H  s                  7      1.086507  1 C  px         
+    31      1.086507  6 C  px                13     -0.825203  3 H  s          
+    37      0.825203  8 H  s                  9     -0.803932  1 C  pz         
+    33      0.803932  6 C  pz                10      0.633004  2 H  s          
+ 
+ Vector   34  Occ=0.000000D+00  E= 1.045939D+00  Symmetry=b1
+              MO Center=  1.1D-14, -2.6D-17, -1.8D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      3.964977  1 C  s                 30     -3.964977  6 C  s          
+    20     -2.659044  4 C  px                 2     -1.495432  1 C  s          
+    26      1.495432  6 C  s                  7     -1.162894  1 C  px         
+    31     -1.162894  6 C  px                 9      0.504400  1 C  pz         
+    33     -0.504400  6 C  pz                11     -0.478805  2 H  s          
+ 
+ Vector   35  Occ=0.000000D+00  E= 1.171369D+00  Symmetry=a1
+              MO Center= -9.7D-14,  3.8D-18,  4.3D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      5.876531  4 C  s                  6     -3.385953  1 C  s          
+    30     -3.385953  6 C  s                 15     -1.673056  4 C  s          
+     2      1.046991  1 C  s                 26      1.046991  6 C  s          
+     9     -0.918909  1 C  pz                33     -0.918909  6 C  pz         
+     7      0.681526  1 C  px                31     -0.681526  6 C  px         
+ 
+ Vector   36  Occ=0.000000D+00  E= 1.174800D+00  Symmetry=b1
+              MO Center=  7.0D-14, -4.2D-18, -2.6D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      3.481140  4 C  px                 9     -2.330247  1 C  pz         
+    33      2.330247  6 C  pz                 6     -2.127991  1 C  s          
+    30      2.127991  6 C  s                 12      0.703473  3 H  s          
+    36     -0.703473  8 H  s                 13      0.648763  3 H  s          
+    37     -0.648763  8 H  s                 10     -0.550384  2 H  s          
+ 
+ Vector   37  Occ=0.000000D+00  E= 1.358683D+00  Symmetry=a1
+              MO Center=  3.1D-14, -1.7D-18,  5.2D-03, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      4.833408  4 C  pz                19     -3.660693  4 C  s          
+     6      3.051769  1 C  s                 30      3.051769  6 C  s          
+     7     -1.806903  1 C  px                31      1.806903  6 C  px         
+     9     -1.534098  1 C  pz                33     -1.534098  6 C  pz         
+    24     -1.438088  5 H  s                 15      0.985971  4 C  s          
+ 
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      3      4      5      6      7      8      9     10
+ overlap   0.996  1.000  0.996  0.998  1.000  0.997  0.999  1.000  1.000  1.000
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     11     12     13     14     15     16     17     18     19     20
+ overlap   0.985  0.999  0.984  0.987  0.988  0.999  1.000  0.999  1.000  1.000
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     21     23     22     24     25     26     27     28     29     30
+ overlap   1.000  0.976  1.000  0.999  0.999  0.977  0.999  1.000  0.999  1.000
+
+
+   alpha     31     32     33     34     35     36     37
+    beta     31     32     33     34     35     36     37
+ overlap   0.997  0.998  0.998  0.997  0.999  1.000  1.000
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7820 (Exact =     0.7500)
+ 
+
+ center of mass
+ --------------
+ x =  -0.00000000 y =   0.00000000 z =   0.01402197
+
+ moments of inertia (a.u.)
+ ------------------
+          32.956100368337           0.000000000000           0.000000000000
+           0.000000000000         209.357428735927           0.000000000000
+           0.000000000000           0.000000000000         176.401328367590
+ 
+     Multipole analysis of the density
+     ---------------------------------
+ 
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -12.000000    -11.000000     23.000000
+ 
+     1   1 0 0     -0.000000      0.000000     -0.000000     -0.000000
+     1   0 1 0      0.000000      0.000000      0.000000      0.000000
+     1   0 0 1      0.031414      0.307328     -0.275914     -0.000000
+ 
+     2   2 0 0    -13.129896    -65.543410    -58.422013    110.835527
+     2   1 1 0      0.000000      0.000000      0.000000      0.000000
+     2   1 0 1     -0.000000     -0.000000     -0.000000     -0.000000
+     2   0 2 0    -16.084355     -9.130938     -6.953417      0.000000
+     2   0 1 1      0.000000      0.000000      0.000000      0.000000
+     2   0 0 2    -13.018523    -20.219446    -19.720804     26.921727
+ 
+
+ Parallel integral file used       5 records with       0 large values
+
+
+
+--------------------------------------------------------------------------------
+
+          ****************************
+          *** ORBITAL LOCALIZATION ***
+          ****************************
+
+              Pipek-Mezey localization
+              ------------------------
+               (occ and virt orbitals)
+
+ UNRESTRICTED calculation
+
+ ======
+ Spin 1
+ ======
+
+           iter   Max. delocal   Mean delocal    Converge
+           ----   ------------   ------------    --------
+              1   6.2559228767   3.6918587305    0.00D+00
+              2   2.1249911344   1.6728883424    7.85D-01
+              3   1.9048716236   1.5858014282    3.32D-01
+              4   1.9047701566   1.5857194366    7.12D-03
+              5   1.9047640836   1.5857186563    2.25D-04
+              6   1.9047635632   1.5857186044    1.25D-05
+              7   1.9047635601   1.5857186019    6.15D-07
+              8   1.9047635602   1.5857186019    2.27D-08
+              9   1.9047635602   1.5857186019    0.00D+00
+ 
+    1     -10.127192 1.000      6( 1.00)
+    2     -10.127192 1.000      1( 1.00)
+    3     -10.124554 1.000      4( 1.00)
+    4      -0.628127 1.000      1( 0.56)     4( 0.48)     5(-0.01)
+    5      -0.628127 1.000      6( 0.56)     4( 0.48)     5(-0.01)
+    6      -0.524879 1.000      6( 0.59)     7( 0.44)     4(-0.01)     8(-0.01)
+    7      -0.524879 1.000      1( 0.59)     2( 0.44)     4(-0.01)     3(-0.01)
+    8      -0.524877 1.000      1( 0.58)     3( 0.44)     2(-0.01)
+    9      -0.524877 1.000      6( 0.58)     8( 0.44)     7(-0.01)
+   10      -0.512008 1.000      4( 0.55)     5( 0.47)     6(-0.01)     1(-0.01)
+   11      -0.255456 1.000      1( 0.80)     4( 0.20)
+   12      -0.255456 1.000      6( 0.80)     4( 0.20)
+ 
+
+           iter   Max. delocal   Mean delocal    Converge
+           ----   ------------   ------------    --------
+              1   6.1332188095   3.3068237850    0.00D+00
+              2   3.6740579588   1.2171387504    7.85D-01
+              3   2.6274985650   0.9490790944    7.79D-01
+              4   2.2531834883   0.8822025972    7.10D-01
+              5   2.2531834714   0.8816443203    3.37D-02
+              6   2.2531834714   0.8816095406    5.65D-03
+              7   2.2531834714   0.8816061414    1.30D-03
+              8   2.2531834714   0.8816058148    2.77D-04
+              9   2.2531834714   0.8816057295    5.86D-05
+             10   2.2531834714   0.8816057056    1.26D-05
+             11   2.2531834714   0.8816056998    2.70D-06
+             12   2.2531834714   0.8816056985    5.77D-07
+             13   2.2531834714   0.8816056982    1.23D-07
+             14   2.2531834714   0.8816056981    2.66D-08
+             15   2.2531834714   0.8816056979    5.27D-09
+ 
+   13       0.106282 0.000      4( 0.60)     6( 0.20)     1( 0.20)
+   14       0.141616 0.000      3( 0.71)     1( 0.33)     4(-0.03)
+   15       0.141616 0.000      8( 0.71)     6( 0.33)     4(-0.03)
+   16       0.148102 0.000      2( 0.71)     1( 0.33)     4(-0.03)
+   17       0.148102 0.000      7( 0.71)     6( 0.33)     4(-0.03)
+   18       0.151257 0.000      4( 1.10)     1(-0.05)     6(-0.05)
+   19       0.169598 0.000      7( 1.34)     6(-0.31)     8(-0.01)
+   20       0.169598 0.000      2( 1.34)     1(-0.31)     3(-0.01)
+   21       0.175630 0.000      8( 1.34)     6(-0.32)     7(-0.01)
+   22       0.175630 0.000      3( 1.34)     1(-0.32)     2(-0.01)
+   23       0.179280 0.000      6( 1.56)     8(-0.45)     4(-0.11)
+   24       0.179280 0.000      1( 1.56)     3(-0.45)     4(-0.11)
+   25       0.180818 0.000      4( 1.75)     5(-0.53)     1(-0.12)     6(-0.12)
+   26       0.202787 0.000      5( 0.72)     4( 0.34)     6(-0.02)     1(-0.02)
+   27       0.211256 0.000      5( 1.40)     4(-0.38)
+   28       0.215876 0.000      1( 1.57)     2(-0.45)     4(-0.14)
+   29       0.215876 0.000      6( 1.57)     7(-0.45)     4(-0.14)
+   30       0.234931 0.000      4( 2.06)     1(-0.86)     6(-0.21)
+   31       0.234931 0.000      4( 2.06)     6(-0.86)     1(-0.21)
+   32       0.315868 0.000      1( 0.51)     4( 0.50)
+   33       0.315868 0.000      6( 0.51)     4( 0.50)
+   34       0.320354 0.000      6( 1.85)     4(-0.86)     1( 0.03)     5(-0.02)
+   35       0.320354 0.000      1( 1.85)     4(-0.86)     6( 0.03)     5(-0.02)
+   36       0.571468 0.000      6( 1.05)     4(-0.05)
+   37       0.571468 0.000      1( 1.05)     4(-0.05)
+ 
+ PM transformation (occ.) written to file 
+ ./testjob.lmotrans_A
+
+ ======
+ Spin 2
+ ======
+
+           iter   Max. delocal   Mean delocal    Converge
+           ----   ------------   ------------    --------
+              1   6.4954065000   3.8849109208    0.00D+00
+              2   2.3194047351   1.8313227050    7.85D-01
+              3   2.3194047351   1.6960699528    2.81D-01
+              4   2.3194047351   1.6958291179    1.16D-02
+              5   2.3194047351   1.6958284717    3.14D-04
+              6   2.3194047351   1.6958284482    1.38D-05
+              7   2.3194047351   1.6958284476    3.42D-07
+              8   2.3194047351   1.6958284476    0.00D+00
+ 
+    1     -10.126831 1.000      4( 1.00)
+    2     -10.120729 1.000      6( 1.00)
+    3     -10.120729 1.000      1( 1.00)
+    4      -0.624331 1.000      4( 0.52)     6( 0.51)     5(-0.01)     7(-0.01)
+    5      -0.624331 1.000      4( 0.52)     1( 0.51)     5(-0.01)     2(-0.01)
+    6      -0.517625 1.000      4( 0.56)     5( 0.46)     1(-0.01)     6(-0.01)
+    7      -0.508351 1.000      1( 0.53)     3( 0.48)     2(-0.01)
+    8      -0.508351 1.000      6( 0.53)     8( 0.48)     7(-0.01)
+    9      -0.508032 1.000      6( 0.54)     7( 0.48)     8(-0.01)
+   10      -0.508032 1.000      1( 0.54)     2( 0.48)     3(-0.01)
+   11      -0.286672 1.000      4( 0.59)     6( 0.21)     1( 0.21)
+ 
+
+           iter   Max. delocal   Mean delocal    Converge
+           ----   ------------   ------------    --------
+              1   6.1890992881   3.3496158079    0.00D+00
+              2   4.9938660018   1.4228466242    7.85D-01
+              3   2.1105100136   0.9206475339    7.83D-01
+              4   1.9146964810   0.8806102935    2.50D-01
+              5   1.9121131905   0.8801978385    7.72D-02
+              6   1.9117665341   0.8801838830    1.37D-02
+              7   1.9117452414   0.8801830262    3.16D-03
+              8   1.9117399680   0.8801831497    7.27D-04
+              9   1.9117385814   0.8801831530    1.65D-04
+             10   1.9117382555   0.8801831495    3.78D-05
+             11   1.9117381811   0.8801831481    8.69D-06
+             12   1.9117381633   0.8801831477    2.01D-06
+             13   1.9117381572   0.8801831476    4.66D-07
+             14   1.9117381582   0.8801831476    1.08D-07
+             15   1.9117381596   0.8801831477    2.39D-08
+             16   1.9117381592   0.8801831477    7.45D-09
+ 
+   12       1.801322 0.000      6( 0.81)     4( 0.20)     1(-0.01)
+   13       1.801322 0.000      1( 0.81)     4( 0.20)     6(-0.01)
+   14       1.882100 0.000      3( 0.68)     1( 0.36)     4(-0.03)
+   15       1.882100 0.000      8( 0.68)     6( 0.36)     4(-0.03)
+   16       1.888685 0.000      2( 0.68)     1( 0.36)     4(-0.03)
+   17       1.888685 0.000      7( 0.68)     6( 0.36)     4(-0.03)
+   18       1.904102 0.000      7( 1.33)     6(-0.30)     8(-0.01)
+   19       1.904102 0.000      2( 1.33)     1(-0.30)     3(-0.01)
+   20       1.910380 0.000      8( 1.33)     6(-0.31)     7(-0.01)
+   21       1.910380 0.000      3( 1.33)     1(-0.31)     2(-0.01)
+   22       1.912438 0.000      1( 1.55)     3(-0.44)     4(-0.11)
+   23       1.912438 0.000      6( 1.55)     8(-0.44)     4(-0.11)
+   24       1.918287 0.000      4( 1.76)     5(-0.53)     1(-0.13)     6(-0.13)
+   25       1.939169 0.000      5( 0.74)     4( 0.33)     1(-0.02)     6(-0.02)
+   26       1.943974 0.000      5( 1.41)     4(-0.39)
+   27       1.945489 0.000      6( 1.57)     7(-0.44)     4(-0.14)
+   28       1.945489 0.000      1( 1.57)     2(-0.44)     4(-0.14)
+   29       1.970617 0.000      4( 2.06)     1(-0.86)     6(-0.20)     7( 0.01)
+   30       1.970617 0.000      4( 2.06)     6(-0.86)     1(-0.20)     2( 0.01)
+   31       2.052539 0.000      6( 1.86)     4(-0.87)     1( 0.03)     5(-0.02)
+   32       2.052539 0.000      1( 1.86)     4(-0.87)     6( 0.03)     5(-0.02)
+   33       2.054258 0.000      6( 0.55)     4( 0.47)     1(-0.01)
+   34       2.054258 0.000      1( 0.55)     4( 0.47)     6(-0.01)
+   35       2.406100 0.000      1( 1.05)     4(-0.05)
+   36       2.406100 0.000      6( 1.05)     4(-0.05)
+   37       2.411032 0.000      4( 1.11)     6(-0.05)     1(-0.05)
+ 
+ PM transformation (occ.) written to file 
+ ./testjob.lmotrans_B
+
+ Exiting Localization driver routine
+
+          -------------
+          Dipole Moment
+          -------------
+
+ Center of charge (in au) is the expansion point
+         X =      -0.0000000 Y =       0.0000000 Z =      -0.0000000
+
+   Dipole moment        0.0314140205 A.U.
+             DMX       -0.0000000000 DMXEFC        0.0000000000
+             DMY       -0.0000000000 DMYEFC        0.0000000000
+             DMZ        0.0314140205 DMZEFC        0.0000000000
+   -EFC- dipole         0.0000000000 A.U.
+   Total dipole         0.0314140205 A.U.
+
+   Dipole moment        0.0798470791 Debye(s)
+             DMX       -0.0000000000 DMXEFC        0.0000000000
+             DMY       -0.0000000000 DMYEFC        0.0000000000
+             DMZ        0.0798470791 DMZEFC        0.0000000000
+   -EFC- dipole         0.0000000000 DEBYE(S)
+   Total dipole         0.0798470791 DEBYE(S)
+
+ 1 a.u. = 2.541766 Debyes 
+
+ Task  times  cpu:        0.4s     wall:        0.4s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+ Summary of allocated global arrays
+-----------------------------------
+  No active global arrays
+
+
+MA_summarize_allocated_blocks: starting scan ...
+MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
+MA usage statistics:
+
+	allocation statistics:
+					      heap	     stack
+					      ----	     -----
+	current number of blocks	         0	         0
+	maximum number of blocks	        22	        57
+	current total bytes		         0	         0
+	maximum total bytes		   3070104	  22513544
+	maximum total K-bytes		      3071	     22514
+	maximum total M-bytes		         4	        23
+ 
+ 
+                                     CITATION
+                                     --------
+                Please cite the following reference when publishing
+                           results obtained with NWChem:
+ 
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+ 
+                                      AUTHORS
+                                      -------
+  E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
+       A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
+   H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
+    K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
+     M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
+     S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
+      V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
+        J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
+        A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
+     D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
+     B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis,
+     A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
+   H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
+    K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
+   H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
+   A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
+   R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
+   K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
+                               A. T. Wong, Z. Zhang.
+
+ Total times  cpu:        0.4s     wall:        0.4s
diff --git a/src/property/prop_input.F b/src/property/prop_input.F
index e557def80c..ec1f470401 100644
--- a/src/property/prop_input.F
+++ b/src/property/prop_input.F
@@ -332,7 +332,7 @@ c ... jochen: localization input
             if (inp_i(itmp)) then ! localization option
               loc_opt = itmp
             end if
-          else ! default is PM
+          else ! default is PM loc. for the occupied set
             loc_pm = 0
             loc_opt = 0
           end if
diff --git a/src/property/prp.F b/src/property/prp.F
index f6ed416c47..4d5f8c8bf3 100644
--- a/src/property/prp.F
+++ b/src/property/prp.F
@@ -121,7 +121,8 @@ c
 c
 c     ----- dipole moment -----
 c
-      if(nodip.eq.0.or.nopmloc.eq.0.or.noboysloc.eq.0.or.nodpl.eq.0) 
+      if(nodip.eq.0.or.nopmloc.eq.0.or.noboysloc.eq.0.or.noiboloc.eq.0
+     &  .or.nodpl.eq.0) 
      &  call hnd_mtpole(rtdb,basis,geom,1)
 c
 c     ----- quadrupole moment -----

From 551648b35a3ef5f9f72e8324d83976554edfd144 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Fri, 29 Dec 2023 16:50:39 -0800
Subject: [PATCH 195/407] fix for
 https://github.com/nwchemgit/nwchem/issues/926

---
 src/NWints/rel/set_modelpotential_params.F | 19 +++++++++++++++----
 1 file changed, 15 insertions(+), 4 deletions(-)

diff --git a/src/NWints/rel/set_modelpotential_params.F b/src/NWints/rel/set_modelpotential_params.F
index 9b788f7614..264549a141 100644
--- a/src/NWints/rel/set_modelpotential_params.F
+++ b/src/NWints/rel/set_modelpotential_params.F
@@ -23,7 +23,8 @@ c
       character*32 pname
 c
       integer i,j,k
-      character*16 tagi      ! tag of atom i
+      character*16 tagi         ! tag of atom i
+      integer iptr
       character*2 symi
       character*16 elemi
       double precision ci(3),chgi
@@ -41,8 +42,15 @@ c
 c     map the model potential onto the geometry
       do i = 1,natoms
         if (.not.geom_cent_get(geom,i,tagi,ci,chgi)) 
-     &    call errquit(pname//'geom_cent_get failed:i',911, GEOM_ERR)
-        status = geom_tag_to_element(tagi,symi,elemi,atni)
+     &      call errquit(pname//'geom_cent_get failed:i',911, GEOM_ERR)
+c     handle bqs
+        if (inp_compare(.false.,tagi(1:2),'bq')) then
+           iptr=3
+        else
+           iptr=1
+        endif
+        if(.not.geom_tag_to_element(tagi(iptr:),symi,elemi,atni))
+     &      call errquit(pname//'geom_tag2elem failed:i',i, GEOM_ERR)
         call inp_lcase(symi)
 cinit
         do k = 1,50
@@ -62,8 +70,11 @@ cinit
           end if
         end do ! j = 1,mpmaxelem 
  1984   continue
-        if(ga_nodeid().eq.0.and.(.not.status)) write(6,'(a,i3,2x,a)') 
+        if(ga_nodeid().eq.0.and.(.not.status)) then
+           write(6,'(a,i3,2x,a)') 
      W       ' modelpotential warning: no entry found for atom ',i,tagi
+           call errquit(' set_modelpotential error ',0,0)
+        endif
       end do  ! i = 1,natoms 
 c
 c     set parameters in rtdb

From c8142f539a02c9f46abd366e0f0800ba8b16c612 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Sat, 30 Dec 2023 15:49:01 -0800
Subject: [PATCH 196/407] new localize tests

---
 QA/doqmtests.mpi | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi
index 67f155e25e..e6a8d4d93d 100755
--- a/QA/doqmtests.mpi
+++ b/QA/doqmtests.mpi
@@ -346,6 +346,10 @@ let "myexit+=$?"
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np localize-ibo-aa
 let "myexit+=$?"
+./runtests.mpi.unix procs $np localize-ibo-allyl
+let "myexit+=$?"
+./runtests.mpi.unix procs $np localize-pm-allyl
+let "myexit+=$?"
 #
 #--- range-separated functionals tests
 ./runtests.mpi.unix procs $np acr-camb3lyp-cdfit

From 0d6cb214948a7c9fbbda42adf494191696eb3178 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Sat, 30 Dec 2023 16:33:20 -0800
Subject: [PATCH 197/407] fix for
 https://github.com/nwchemgit/nwchem/issues/930

---
 src/input/memory_input.F | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/input/memory_input.F b/src/input/memory_input.F
index d8cf75ddf7..e347f003ff 100644
--- a/src/input/memory_input.F
+++ b/src/input/memory_input.F
@@ -177,7 +177,7 @@ c
       if (.not. inp_f(user_memory)) goto 1000
       if (.not.inp_a(ctest)) goto 1000
       if (inp_match(nunits, .false., ctest, units, ind)) then
-         memory_size  = int(user_memory)*conv_units(ind)
+         memory_size  = user_memory*dble(conv_units(ind))
          memory_units=.true.
       else
          call errquit('inp_match: units missing ',0,INPUT_ERR)

From 787878c9614fca7ff0e3e3effb7c16ae76abfd20 Mon Sep 17 00:00:00 2001
From: Jochen Autschbach <jochena@buffalo.edu>
Date: Wed, 3 Jan 2024 09:52:32 -0500
Subject: [PATCH 198/407] Minor cleanup after pull request #925 was merged into
 nwchem. Routine ibo_localization was called from localization_driver with two
 additional arguments, now removed, that were not used in the routine. Calls
 to pm_localization had the same two unused arguments removed for consistency.
 QA test output localize-ibo-aa was updated so the test doesn't fail.

---
 QA/tests/localize-ibo-aa/localize-ibo-aa.out | 162 +++++++++++--------
 src/property/localization_driver.F           |  16 +-
 src/property/pm_localization.F               |   8 +-
 3 files changed, 103 insertions(+), 83 deletions(-)

diff --git a/QA/tests/localize-ibo-aa/localize-ibo-aa.out b/QA/tests/localize-ibo-aa/localize-ibo-aa.out
index adfec65d11..0c4f10657b 100644
--- a/QA/tests/localize-ibo-aa/localize-ibo-aa.out
+++ b/QA/tests/localize-ibo-aa/localize-ibo-aa.out
@@ -1,5 +1,4 @@
-running on 6 processors
- argument  1 = acrylic-acid.nw
+ argument  1 = /home/workspace/jochena/nwchem/loc-bugfix/QA/tests/localize-ibo-aa/localize-ibo-aa.nw
  
 
 
@@ -80,11 +79,9 @@ property
  localization ibo 2
 end
 
-#task scf energy
 task scf property
 
 
-
 ================================================================================
 
 
@@ -92,7 +89,7 @@ task scf property
                                          
  
  
-             Northwest Computational Chemistry Package (NWChem) 7.2.0
+             Northwest Computational Chemistry Package (NWChem) 7.2.1
              --------------------------------------------------------
  
  
@@ -126,20 +123,20 @@ task scf property
            ---------------
 
     hostname        = ja04
-    program         = /home/workspace/jochena/nwchem/github-fork-ibovir-devel/bin/LINUX64/nwchem
-    date            = Tue Feb 14 12:19:49 2023
+    program         = /home/workspace/jochena/nwchem/loc-bugfix/bin/LINUX64/nwchem
+    date            = Wed Jan  3 09:35:21 2024
 
-    compiled        = Tue_Feb_14_12:19:44_2023
-    source          = /home/workspace/jochena/nwchem/github-fork-ibovir-devel
-    nwchem branch   = 7.2.0
-    nwchem revision = nwchem_on_git-4622-g8f291f7cfd
+    compiled        = Wed_Jan_03_09:30:30_2024
+    source          = /home/workspace/jochena/nwchem/loc-bugfix
+    nwchem branch   = 7.2.1
+    nwchem revision = nwchem_on_git-5270-g7a744690ee
     ga revision     = 5.8.0
     use scalapack   = F
-    input           = acrylic-acid.nw
+    input           = /home/workspace/jochena/nwchem/loc-bugfix/QA/tests/localize-ibo-aa/localize-ibo-aa.nw
     prefix          = testjob.
     data base       = ./testjob.db
     status          = startup
-    nproc           =        5
+    nproc           =        7
     time left       =     -1s
 
 
@@ -147,10 +144,10 @@ task scf property
            Memory information
            ------------------
 
-    heap     =    6553598 doubles =     50.0 Mbytes
-    stack    =    6553595 doubles =     50.0 Mbytes
-    global   =   13107200 doubles =    100.0 Mbytes (distinct from heap & stack)
-    total    =   26214393 doubles =    200.0 Mbytes
+    heap     =      6553594 doubles =       50.0 Mbytes
+    stack    =      6553599 doubles =       50.0 Mbytes
+    global   =     13107200 doubles =      100.0 Mbytes (distinct from heap & stack)
+    total    =     26214393 doubles =      200.0 Mbytes
     verify   = yes
     hardfail = no 
 
@@ -159,7 +156,7 @@ task scf property
            ---------------------
  
   0 permanent = .
-  0 scratch   = /tmp
+  0 scratch   = .
  
  
  
@@ -267,7 +264,7 @@ task scf property
 
   library name resolved from: environment
   library file name is: <
- /home/workspace/jochena/nwchem/github-fork-ibovir-devel/src/basis/libraries/>
+ /home/workspace/jochena/nwchem/loc-bugfix/src/basis/libraries/>
   
 
 
@@ -280,7 +277,7 @@ task scf property
 
   library name resolved from: environment
   library file name is: <
- /home/workspace/jochena/nwchem/github-fork-ibovir-devel/src/basis/libraries/>
+ /home/workspace/jochena/nwchem/loc-bugfix/src/basis/libraries/>
   
                       Basis "iao basis" -> "" (spherical)
                       -----
@@ -471,7 +468,7 @@ task scf property
 
 
 
- Forming initial guess at       0.0s
+ Forming initial guess at       0.1s
 
  
       Superposition of Atomic Density Guess
@@ -489,7 +486,7 @@ task scf property
  LUMO         =      -0.055429
  
 
- Starting SCF solution at       0.1s
+ Starting SCF solution at       0.2s
 
 
 
@@ -504,22 +501,22 @@ task scf property
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -265.3310324443  1.42D+00  2.92D-01      0.1
-                 2     -265.4360577045  4.13D-01  8.78D-02      0.2
-                 3     -265.4514376314  3.64D-02  9.22D-03      0.4
-                 4     -265.4516512505  1.03D-03  2.34D-04      0.6
+                 1     -265.3310324443  1.42D+00  2.92D-01      0.2
+                 2     -265.4360577045  4.13D-01  8.78D-02      0.3
+                 3     -265.4514376314  3.64D-02  9.22D-03      0.5
+                 4     -265.4516512505  1.03D-03  2.34D-04      0.7
                  5     -265.4516513711  7.80D-06  1.92D-06      0.9
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -265.451651371050
+         Total SCF energy =   -265.451651371051
       One-electron energy =   -682.442839763841
       Two-electron energy =    255.473969802116
  Nuclear repulsion energy =    161.517218590675
 
-        Time for solution =      0.9s
+        Time for solution =      0.7s
 
 
              Final eigenvalues
@@ -560,7 +557,7 @@ task scf property
                        -------------------------------------
  
  Vector    6  Occ=2.000000D+00  E=-1.441125D+00
-              MO Center= -1.1D+00,  2.6D-02, -2.1D-17, r^2= 1.2D+00
+              MO Center= -1.1D+00,  2.6D-02,  7.5D-17, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     58      0.413566  5 O  s                 30      0.293845  3 C  s          
@@ -568,7 +565,7 @@ task scf property
     57      0.208468  5 O  s                 45      0.150994  4 O  s          
  
  Vector    7  Occ=2.000000D+00  E=-1.338769D+00
-              MO Center= -9.1D-01, -4.1D-01,  6.6D-17, r^2= 1.4D+00
+              MO Center= -9.1D-01, -4.1D-01, -5.3D-17, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     44      0.424994  4 O  s                 58     -0.352816  5 O  s          
@@ -577,7 +574,7 @@ task scf property
     57     -0.176450  5 O  s          
  
  Vector    8  Occ=2.000000D+00  E=-1.070923D+00
-              MO Center=  1.1D+00,  2.8D-01,  3.4D-17, r^2= 1.5D+00
+              MO Center=  1.1D+00,  2.8D-01,  1.6D-17, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     16      0.400200  2 C  s                  2      0.337172  1 C  s          
@@ -585,7 +582,7 @@ task scf property
     17      0.160365  2 C  s          
  
  Vector    9  Occ=2.000000D+00  E=-8.974613D-01
-              MO Center=  2.3D-01,  2.6D-01, -1.0D-16, r^2= 3.3D+00
+              MO Center=  2.3D-01,  2.6D-01, -3.0D-17, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     30     -0.305983  3 C  s                  2      0.303431  1 C  s          
@@ -594,7 +591,7 @@ task scf property
      1     -0.152955  1 C  s          
  
  Vector   10  Occ=2.000000D+00  E=-7.642057D-01
-              MO Center=  1.6D-01,  3.0D-01,  5.3D-16, r^2= 4.1D+00
+              MO Center=  1.6D-01,  3.0D-01,  1.4D-16, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     60      0.316925  5 O  px                16     -0.241192  2 C  s          
@@ -604,7 +601,7 @@ task scf property
      4      0.156757  1 C  px                71      0.155748  6 H  s          
  
  Vector   11  Occ=2.000000D+00  E=-7.114488D-01
-              MO Center=  2.7D-01,  9.8D-03, -3.3D-16, r^2= 3.1D+00
+              MO Center=  2.7D-01,  9.8D-03, -2.5D-16, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      0.248395  2 C  py                81      0.212079  8 H  s          
@@ -614,7 +611,7 @@ task scf property
     44      0.168207  4 O  s                 46     -0.165171  4 O  px         
  
  Vector   12  Occ=2.000000D+00  E=-6.942998D-01
-              MO Center= -5.7D-01, -1.8D-01, -2.1D-16, r^2= 3.0D+00
+              MO Center= -5.7D-01, -1.8D-01, -7.4D-17, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     61      0.332130  5 O  py                47     -0.285481  4 O  py         
@@ -624,7 +621,7 @@ task scf property
     33      0.150516  3 C  py         
  
  Vector   13  Occ=2.000000D+00  E=-6.290129D-01
-              MO Center= -9.9D-01,  1.2D-01, -3.2D-16, r^2= 1.6D+00
+              MO Center= -9.9D-01,  1.2D-01,  4.4D-16, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     62      0.438625  5 O  pz                65      0.308876  5 O  pz         
@@ -632,7 +629,7 @@ task scf property
     51      0.167682  4 O  pz                37      0.158757  3 C  pz         
  
  Vector   14  Occ=2.000000D+00  E=-6.234118D-01
-              MO Center=  8.0D-01,  1.3D-02,  4.5D-16, r^2= 3.8D+00
+              MO Center=  8.0D-01,  1.3D-02, -4.6D-16, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      4      0.334286  1 C  px                76      0.262842  7 H  s          
@@ -641,7 +638,7 @@ task scf property
     18     -0.161739  2 C  px         
  
  Vector   15  Occ=2.000000D+00  E=-5.982438D-01
-              MO Center= -2.3D-02,  2.4D-01, -3.8D-17, r^2= 3.5D+00
+              MO Center= -2.3D-02,  2.4D-01, -8.4D-17, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     61      0.305744  5 O  py                18      0.273635  2 C  px         
@@ -651,7 +648,7 @@ task scf property
     33     -0.180575  3 C  py                71     -0.170295  6 H  s          
  
  Vector   16  Occ=2.000000D+00  E=-5.496397D-01
-              MO Center=  1.1D+00,  6.0D-02,  3.0D-16, r^2= 3.3D+00
+              MO Center=  1.1D+00,  6.0D-02,  5.2D-17, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.298431  1 C  py                71     -0.271981  6 H  s          
@@ -660,7 +657,7 @@ task scf property
     33      0.163556  3 C  py                61     -0.150120  5 O  py         
  
  Vector   17  Occ=2.000000D+00  E=-4.889073D-01
-              MO Center= -9.0D-01, -2.5D-01, -5.3D-16, r^2= 2.0D+00
+              MO Center= -9.0D-01, -2.5D-01, -2.7D-16, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     62     -0.430815  5 O  pz                48      0.407766  4 O  pz         
@@ -668,7 +665,7 @@ task scf property
     34      0.166236  3 C  pz         
  
  Vector   18  Occ=2.000000D+00  E=-4.582158D-01
-              MO Center= -5.2D-01, -7.3D-01, -1.6D-16, r^2= 1.9D+00
+              MO Center= -5.2D-01, -7.3D-01,  1.5D-18, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     46      0.549426  4 O  px                49      0.417524  4 O  px         
@@ -676,7 +673,7 @@ task scf property
     64     -0.174821  5 O  py                18      0.151160  2 C  px         
  
  Vector   19  Occ=2.000000D+00  E=-4.009704D-01
-              MO Center=  1.1D+00,  1.5D-01, -4.1D-16, r^2= 2.0D+00
+              MO Center=  1.1D+00,  1.5D-01,  2.8D-16, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     20      0.384445  2 C  pz                 6      0.352495  1 C  pz         
@@ -684,7 +681,7 @@ task scf property
     48     -0.214439  4 O  pz                51     -0.173233  4 O  pz         
  
  Vector   20  Occ=0.000000D+00  E= 9.067747D-02
-              MO Center=  8.9D-01,  1.5D-02,  9.9D-17, r^2= 3.0D+00
+              MO Center=  8.9D-01,  1.5D-02,  1.4D-16, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      9      0.621145  1 C  pz                23     -0.459696  2 C  pz         
@@ -694,7 +691,7 @@ task scf property
     65      0.155474  5 O  pz         
  
  Vector   21  Occ=0.000000D+00  E= 1.933962D-01
-              MO Center= -2.6D+00,  1.3D-01,  2.0D-16, r^2= 2.6D+00
+              MO Center= -2.6D+00,  1.3D-01, -3.8D-16, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     87      1.532433  9 H  s                 17     -0.762684  2 C  s          
@@ -704,7 +701,7 @@ task scf property
     60      0.181785  5 O  px                 3      0.180050  1 C  s          
  
  Vector   22  Occ=0.000000D+00  E= 1.990748D-01
-              MO Center=  2.4D+00,  1.2D+00,  5.2D-17, r^2= 4.4D+00
+              MO Center=  2.4D+00,  1.2D+00,  7.7D-17, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      1.857859  1 C  s                 77     -1.791874  7 H  s          
@@ -714,7 +711,7 @@ task scf property
      8      0.218519  1 C  py                35      0.169789  3 C  px         
  
  Vector   23  Occ=0.000000D+00  E= 2.314259D-01
-              MO Center=  1.7D+00, -2.0D-01,  9.0D-16, r^2= 6.0D+00
+              MO Center=  1.7D+00, -2.0D-01, -1.4D-15, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      1.936960  1 C  s                 72     -1.805329  6 H  s          
@@ -723,7 +720,7 @@ task scf property
      8     -0.489914  1 C  py                 5     -0.154259  1 C  py         
  
  Vector   24  Occ=0.000000D+00  E= 2.626515D-01
-              MO Center=  1.3D-01, -2.5D-02,  7.6D-16, r^2= 2.9D+00
+              MO Center=  1.3D-01, -2.5D-02,  3.0D-15, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     37     -0.804941  3 C  pz                23      0.756689  2 C  pz         
@@ -733,7 +730,7 @@ task scf property
     62      0.158924  5 O  pz         
  
  Vector   25  Occ=0.000000D+00  E= 2.688800D-01
-              MO Center=  1.9D+00,  3.8D-01, -1.8D-15, r^2= 6.9D+00
+              MO Center=  1.9D+00,  3.8D-01, -1.9D-16, r^2= 6.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     77     -1.706163  7 H  s                 72      1.689090  6 H  s          
@@ -743,7 +740,7 @@ task scf property
     87     -0.319009  9 H  s                  3     -0.288918  1 C  s          
  
  Vector   26  Occ=0.000000D+00  E= 3.855495D-01
-              MO Center= -4.6D-01, -2.3D-01, -1.7D-16, r^2= 3.7D+00
+              MO Center= -4.6D-01, -2.3D-01, -1.3D-15, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     31      4.026240  3 C  s                 45     -1.439431  4 O  s          
@@ -753,7 +750,7 @@ task scf property
     50     -0.560923  4 O  py                82     -0.528079  8 H  s          
  
  Vector   27  Occ=0.000000D+00  E= 4.475195D-01
-              MO Center=  5.8D-01,  2.5D-01,  3.4D-16, r^2= 3.9D+00
+              MO Center=  5.8D-01,  2.5D-01,  3.0D-16, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     21      3.533345  2 C  px                 3     -2.731556  1 C  s          
@@ -763,7 +760,7 @@ task scf property
      7      0.878572  1 C  px                30      0.524028  3 C  s          
  
  Vector   28  Occ=0.000000D+00  E= 4.523376D-01
-              MO Center=  1.5D+00, -1.4D-01, -3.7D-16, r^2= 4.3D+00
+              MO Center=  1.5D+00, -1.4D-01,  5.7D-17, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     17      6.048068  2 C  s                  3     -4.672145  1 C  s          
@@ -773,7 +770,7 @@ task scf property
     59     -0.983223  5 O  s                 36      0.975052  3 C  py         
  
  Vector   29  Occ=0.000000D+00  E= 4.789847D-01
-              MO Center=  2.6D-01,  3.3D-01,  2.1D-18, r^2= 3.8D+00
+              MO Center=  2.6D-01,  3.3D-01, -2.4D-17, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     17      2.858248  2 C  s                  3     -2.090889  1 C  s          
@@ -783,7 +780,7 @@ task scf property
     35      0.814942  3 C  px                63      0.614144  5 O  px         
  
  Vector   30  Occ=0.000000D+00  E= 5.702926D-01
-              MO Center=  1.4D+00,  5.8D-01, -1.9D-15, r^2= 2.8D+00
+              MO Center=  1.4D+00,  5.8D-01,  4.7D-15, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     17      2.332617  2 C  s                 31     -1.303425  3 C  s          
@@ -831,9 +828,9 @@ task scf property
  
      2   2 0 0    -15.439146      0.000000    246.890742
      2   1 1 0      0.077897      0.000000      0.000002
-     2   1 0 1      0.000000      0.000000      0.000000
+     2   1 0 1     -0.000000      0.000000      0.000000
      2   0 2 0    -24.880694      0.000000     90.697964
-     2   0 1 1     -0.000000      0.000000      0.000000
+     2   0 1 1      0.000000      0.000000      0.000000
      2   0 0 2    -22.450650      0.000000      0.000000
  
 
@@ -866,7 +863,7 @@ task scf property
               6   2.1555070209   1.5083589529    8.63D-05
               7   2.1555070209   1.5083589538    6.36D-06
               8   2.1555070209   1.5083589538    9.22D-08
-              9   2.1555070209   1.5083589538    3.73D-09
+              9   2.1555070209   1.5083589538    5.27D-09
 
  IBO loc: largest element in C(MO,T) C(MO) -1:          0.00000000
  should be zero, for IBOs in the IAO basis
@@ -910,17 +907,16 @@ task scf property
 
            iter   Max. delocal   Mean delocal    Converge
            ----   ------------   ------------    --------
-              1   5.7963239473   4.2732750386    0.00D+00
-              2   2.4941110119   2.1820228090    7.23D-01
-              3   2.1364906389   1.9920797446    4.32D-01
-              4   2.1348072188   1.9904017968    1.39D-01
-              5   2.1348013497   1.9903805756    9.02D-03
-              6   2.1348017491   1.9903804736    7.84D-04
-              7   2.1348017624   1.9903804751    5.13D-05
-              8   2.1348017624   1.9903804751    3.41D-06
-              9   2.1348017624   1.9903804751    2.26D-07
-             10   2.1348017624   1.9903804751    1.34D-08
-             11   2.1348017624   1.9903804751    5.27D-09
+              1   7.4855751970   4.3168336458    0.00D+00
+              2   2.3398085416   2.0873841008    7.55D-01
+              3   2.1346570467   1.9908868937    3.58D-01
+              4   2.1348158454   1.9903813928    2.36D-02
+              5   2.1348018590   1.9903804763    1.30D-03
+              6   2.1348017645   1.9903804752    8.92D-05
+              7   2.1348017626   1.9903804751    5.81D-06
+              8   2.1348017626   1.9903804751    3.87D-07
+              9   2.1348017626   1.9903804751    2.53D-08
+             10   2.1348017626   1.9903804751    0.00D+00
 
  IBO loc: largest element in C(MO,T) C(MO) -1:          0.00000000
  should be zero, for IBOs in the IAO basis
@@ -943,9 +939,35 @@ task scf property
  in file locorb.movecs, number 
          20  to         29
 
+ IBO transformation (occ.) written to file 
+ ./testjob.lmotrans
+
  Exiting Localization driver routine
 
- Task  times  cpu:        1.0s     wall:        1.2s
+          -------------
+          Dipole Moment
+          -------------
+
+ Center of charge (in au) is the expansion point
+         X =       0.0000000 Y =      -0.0000000 Z =       0.0000000
+
+   Dipole moment        0.6842748873 A.U.
+             DMX        0.3687094649 DMXEFC        0.0000000000
+             DMY        0.5764420629 DMYEFC        0.0000000000
+             DMZ        0.0000000000 DMZEFC        0.0000000000
+   -EFC- dipole         0.0000000000 A.U.
+   Total dipole         0.6842748873 A.U.
+
+   Dipole moment        1.7392664243 Debye(s)
+             DMX        0.9371730637 DMXEFC        0.0000000000
+             DMY        1.4651806521 DMYEFC        0.0000000000
+             DMZ        0.0000000000 DMZEFC        0.0000000000
+   -EFC- dipole         0.0000000000 DEBYE(S)
+   Total dipole         1.7392664243 DEBYE(S)
+
+ 1 a.u. = 2.541766 Debyes 
+
+ Task  times  cpu:        0.9s     wall:        0.9s
  
  
                                 NWChem Input Module
@@ -967,7 +989,7 @@ MA usage statistics:
 	current number of blocks	         0	         0
 	maximum number of blocks	        22	        14
 	current total bytes		         0	         0
-	maximum total bytes		    139376	  22511288
+	maximum total bytes		    139408	  22511320
 	maximum total K-bytes		       140	     22512
 	maximum total M-bytes		         1	        23
  
@@ -1025,4 +1047,4 @@ MA usage statistics:
    K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
                                A. T. Wong, Z. Zhang.
 
- Total times  cpu:        1.0s     wall:        1.2s
+ Total times  cpu:        1.0s     wall:        1.0s
diff --git a/src/property/localization_driver.F b/src/property/localization_driver.F
index df060f5083..2b545a5119 100644
--- a/src/property/localization_driver.F
+++ b/src/property/localization_driver.F
@@ -313,7 +313,7 @@ c          save g_sc in g_sc0 to calculate the loc. transform later
      &         dbl_mb(k_eval+(ispin-1)*nbf),
      &         dbl_mb(k_occ+(ispin-1)*nbf),
      &         dbl_mb(k_c), dbl_mb(k_sc), int_mb(k_iloc),
-     &         dbl_mb(k_pop), int_mb(k_list), ispin, nspin)
+     &         dbl_mb(k_pop), int_mb(k_list))
 
            else if (loc_opt.eq.1) then
 
@@ -324,7 +324,7 @@ c          save g_sc in g_sc0 to calculate the loc. transform later
      &         dbl_mb(k_eval+(ispin-1)*nbf),
      &         dbl_mb(k_occ+(ispin-1)*nbf),
      &         dbl_mb(k_c), dbl_mb(k_sc), int_mb(k_iloc),
-     &         dbl_mb(k_pop), int_mb(k_list), ispin, nspin)
+     &         dbl_mb(k_pop), int_mb(k_list))
 
            else if (loc_opt.eq.2) then
 
@@ -335,7 +335,7 @@ c          save g_sc in g_sc0 to calculate the loc. transform later
      &         dbl_mb(k_eval+(ispin-1)*nbf),
      &         dbl_mb(k_occ+(ispin-1)*nbf),
      &         dbl_mb(k_c), dbl_mb(k_sc), int_mb(k_iloc),
-     &         dbl_mb(k_pop), int_mb(k_list), ispin, nspin)
+     &         dbl_mb(k_pop), int_mb(k_list))
 
              ltyp = 'vir'
              call pm_localization(rtdb, geom, ltyp, basis,
@@ -344,7 +344,7 @@ c          save g_sc in g_sc0 to calculate the loc. transform later
      &         dbl_mb(k_eval+(ispin-1)*nbf),
      &         dbl_mb(k_occ+(ispin-1)*nbf),
      &         dbl_mb(k_c), dbl_mb(k_sc), int_mb(k_iloc),
-     &         dbl_mb(k_pop), int_mb(k_list), ispin, nspin)
+     &         dbl_mb(k_pop), int_mb(k_list))
 
            else
              call errquit(pname//': loc_opt out of range',loc_opt,
@@ -653,7 +653,7 @@ c          the localization transformation later for this spin
      &         dbl_mb(k_eval+(ispin-1)*nbf),
      &         dbl_mb(k_occ+(ispin-1)*nbf),
      &         dbl_mb(k_c),
-     &         dbl_mb(k_pop), int_mb(k_list), ispin, nspin)
+     &         dbl_mb(k_pop), int_mb(k_list))
 
            else if (loc_opt.eq.1) then
              ltyp = 'vir'
@@ -662,7 +662,7 @@ c          the localization transformation later for this spin
      &         dbl_mb(k_eval+(ispin-1)*nbf),
      &         dbl_mb(k_occ+(ispin-1)*nbf),
      &         dbl_mb(k_c),
-     &         dbl_mb(k_pop), int_mb(k_list), ispin, nspin)
+     &         dbl_mb(k_pop), int_mb(k_list))
 
            else if(loc_opt.eq.2) then
              ltyp = 'occ'
@@ -671,7 +671,7 @@ c          the localization transformation later for this spin
      &         dbl_mb(k_eval+(ispin-1)*nbf),
      &         dbl_mb(k_occ+(ispin-1)*nbf),
      &         dbl_mb(k_c),
-     &         dbl_mb(k_pop), int_mb(k_list), ispin, nspin)
+     &         dbl_mb(k_pop), int_mb(k_list))
 
              ltyp = 'vir'
              call ibo_localization(rtdb, geom, ltyp, basis,
@@ -679,7 +679,7 @@ c          the localization transformation later for this spin
      &         dbl_mb(k_eval+(ispin-1)*nbf),
      &         dbl_mb(k_occ+(ispin-1)*nbf),
      &         dbl_mb(k_c),
-     &         dbl_mb(k_pop), int_mb(k_list), ispin, nspin)
+     &         dbl_mb(k_pop), int_mb(k_list))
 
            else
              call errquit(pname//': loc_opt out of range',loc_opt,
diff --git a/src/property/pm_localization.F b/src/property/pm_localization.F
index d877f1cc7b..2cc5bd211d 100644
--- a/src/property/pm_localization.F
+++ b/src/property/pm_localization.F
@@ -1,8 +1,7 @@
 
-      subroutine pm_localization(rtdb, geom, ltyp, basis, g_c,
-     &  g_sc, g_sc0,
-     &  nocc, nvir, nmo, nbf, natoms, eval, occ, c, sc, iloc, pop, list,
-     &  ispin,nspin)
+      subroutine pm_localization(rtdb, geom, ltyp, basis, g_c, g_sc,
+     &  g_sc0, nocc, nvir, nmo, nbf, natoms, eval, occ, c, sc, iloc,
+     &  pop, list)
 
 c     =================================================================
 c     set up Pipek-Mezey localization
@@ -44,7 +43,6 @@ c     subroutine arguments:
       double precision pop(natoms)
       integer list(natoms)
       integer iloc(nmo)
-      integer ispin, nspin
 
 c     local GA handles:
 

From 60f5d95837b6fbc6a5900ab0fa0c73ce8280beea Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Fri, 5 Jan 2024 17:53:29 -0800
Subject: [PATCH 199/407] fix for
 https://github.com/nwchemgit/nwchem/issues/931

---
 src/nwdft/input_dft/dft_rdinput.F | 18 ++++++++++++++++--
 1 file changed, 16 insertions(+), 2 deletions(-)

diff --git a/src/nwdft/input_dft/dft_rdinput.F b/src/nwdft/input_dft/dft_rdinput.F
index 4e18fc1056..d50a3376cf 100644
--- a/src/nwdft/input_dft/dft_rdinput.F
+++ b/src/nwdft/input_dft/dft_rdinput.F
@@ -58,7 +58,7 @@ c
       External int_normalize
       External int_norm_2c
       External atom_tag_check
-      logical status
+      logical status,exact_2c
 c
       me=ga_nodeid()
 c
@@ -1116,7 +1116,21 @@ c     Define the contracted Gaussian functions for the CD basis set.
 c
       if (.not. bas_create(CD_bas_han, 'cd basis'))
      &   call errquit(pname//'bas_create?',102, BASIS_ERR)
-      CDFIT=bas_rtdb_load(rtdb, geom, CD_bas_han, 'cd basis')
+      cdfit=bas_rtdb_load(rtdb, geom, CD_bas_han, 'cd basis')
+c
+c     cdfit and x2c are not compatible
+c
+      if (.not. rtdb_get(rtdb,'x2c',mt_log,1,exact_2c)) 
+     &    exact_2c = .false.
+      if(exact_2c.and.cdfit) then
+         if(ga_nodeid().eq.0) then
+            write(LuOut,*) 
+            write(LuOut,*) 'WARNING: CD fitting disabled'
+            write(LuOut,*) ' when x2c is used'
+            write(LuOut,*) 
+            cdfit=.false.
+         endif
+      endif
 c
 c     if adft && cdfit bas not provided, try to load
 c     	def2-universal-jfit

From 2d347dac754705277bccef594e3c6e21d2d06a3a Mon Sep 17 00:00:00 2001
From: Daniel Mejia-Rodriguez <daniel.mejia@pnnl.gov>
Date: Tue, 16 Jan 2024 11:42:24 -0800
Subject: [PATCH 200/407] Bug fix in QM/MM NEB custom path

---
 src/qmmm/qmmm_geom.F | 8 +++++++-
 1 file changed, 7 insertions(+), 1 deletion(-)

diff --git a/src/qmmm/qmmm_geom.F b/src/qmmm/qmmm_geom.F
index c0d5248bfe..e24126753b 100644
--- a/src/qmmm/qmmm_geom.F
+++ b/src/qmmm/qmmm_geom.F
@@ -199,6 +199,7 @@ c     local variables
       character*255 prefix
       character*255 rstfile(2)
       character*255 geomname
+      character*255 energyname
       character*32 pname
       integer nbeads,i
       logical ofile
@@ -270,11 +271,15 @@ c     ---------------------------------------------
          call ga_sync()
          if(ofile) then
            geomname = ' '
+           energyname = ' '
            write(geomname,14) i 
+           write(energyname,15) i
            call qmmm_geom_create_rst
      >             (irtdb,
      >              geomname,
      >              filename0(1:inp_strlen(filename0)))
+           if(.not.rtdb_put(irtdb, energyname, mt_dbl, 1, 0d0))
+     >       call errquit(pname//' could not put into rtdb',282,0)
          else
            call errquit(pname//"cannot find"//
      >          filename(1:inp_strlen(filename)),0,0)
@@ -286,7 +291,8 @@ c     ---------------------------------------------
      >    write(*,*) "out",pname
 
  13      format(a,i3.3,'.rst')
- 14      format('neb_bead_',i6.6,":geom")
+ 14      format('bead_',i6.6,":geom")
+ 15      format('bead_',i6.6.":energy")
 
       end
 

From 8e344f75e7294b4f4926bd27e091b33136eaa3ec Mon Sep 17 00:00:00 2001
From: Daniel Mejia-Rodriguez <daniel.mejia@pnnl.gov>
Date: Tue, 16 Jan 2024 13:07:03 -0800
Subject: [PATCH 201/407] Update qmmm_geom.F

---
 src/qmmm/qmmm_geom.F | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/qmmm/qmmm_geom.F b/src/qmmm/qmmm_geom.F
index e24126753b..7d1ba3000d 100644
--- a/src/qmmm/qmmm_geom.F
+++ b/src/qmmm/qmmm_geom.F
@@ -292,7 +292,7 @@ c     ---------------------------------------------
 
  13      format(a,i3.3,'.rst')
  14      format('bead_',i6.6,":geom")
- 15      format('bead_',i6.6.":energy")
+ 15      format('bead_',i6.6,":energy")
 
       end
 

From ff435259992f52751d1a6cc19615614b29967943 Mon Sep 17 00:00:00 2001
From: Daniel Mejia-Rodriguez <daniel.mejia@pnnl.gov>
Date: Mon, 15 Jan 2024 18:08:26 -0800
Subject: [PATCH 202/407] reduce call to bandbi

---
 src/geom/GNUmakefile         |   3 +-
 src/geom/geom_driver_utils.F | 338 +++++++++++++++++++++++++++++++++++
 src/geom/geom_input.F        | 301 -------------------------------
 3 files changed, 340 insertions(+), 302 deletions(-)
 create mode 100644 src/geom/geom_driver_utils.F

diff --git a/src/geom/GNUmakefile b/src/geom/GNUmakefile
index 87138624c1..c7023f236c 100644
--- a/src/geom/GNUmakefile
+++ b/src/geom/GNUmakefile
@@ -6,7 +6,8 @@
   OBJ_OPTIMIZE = geom_hnd.o
 
      OBJ = geom.o geom_input.o geom_input2.o geom_3d.o geom_2d.o geom_1d.o geom_numcore.o \
-           geom_checksum.o geom_print_ecce.o  geom_freeze.o geom_fragment.o geom_getsym.o
+           geom_checksum.o geom_print_ecce.o  geom_freeze.o geom_fragment.o geom_getsym.o \
+           geom_driver_utils.o
 
  HEADERS = geom.fh geomP.fh periodic.fh
 
diff --git a/src/geom/geom_driver_utils.F b/src/geom/geom_driver_utils.F
new file mode 100644
index 0000000000..5735a0f9ee
--- /dev/null
+++ b/src/geom/geom_driver_utils.F
@@ -0,0 +1,338 @@
+#ifdef NEW_DRIVER_UTILS
+      subroutine geom_update_cart_from_int_new(geom, ds, alpha, err)
+#else      
+      subroutine geom_update_cart_from_int(geom, ds, alpha, err)
+#endif      
+      implicit none
+#include "errquit.fh"
+#include "geom.fh"
+#include "mafdecls.fh"
+#include "util.fh"
+#include "global.fh"
+#include "nwc_const.fh"
+#include "stdio.fh"
+#include "util_params.fh"
+      integer geom
+      double precision alpha, ds(*)
+      double precision err      ! [output] Returns the error
+c
+c     Adjust the cartesian coordinates in geom to reflect a
+c     displacement of the internal coordinates alpha*ds().  
+c     ds() is in units of bohr and radians.
+c
+c     Also enforce symmetry.
+c
+      integer max_cent, max_nzvar
+      parameter (max_cent = nw_max_atom)
+      parameter (max_nzvar= 3*max_cent)
+      double precision  p(max_nzvar) ! Current internals
+      double precision  q(max_nzvar) ! Target internals
+      double precision dq(max_nzvar) ! Step in internals
+      double precision  x(max_nzvar) ! Cartesian coordinates
+      double precision dx(max_nzvar) ! Step in Cartesian coordinates
+      double precision xsave(max_nzvar) ! Save first order step for recovery
+c
+      integer l_bi, k_bi, i, ipass,nat, ncart, nzvar
+      double precision err1, xmax, xmax1
+      logical odebug, oprint
+      logical geom_zmt_get_nzvar, geom_compute_zmatrix
+      double precision bohr, deg
+      external geom_impose_constraints_on_q
+c
+      odebug = (ga_nodeid().eq.0).and.util_print('optitoc',print_never)
+      oprint = (ga_nodeid().eq.0).and.util_print('xupdate',print_high)
+      oprint = oprint .or. odebug
+c
+      if (.not. geom_zmt_get_nzvar(geom, nzvar))
+     $     call errquit('driver_u_c_f_i: geom?',0, GEOM_ERR)
+      if (.not. geom_ncent(geom, nat))
+     $     call errquit('driver_u_c_f_i: geom?',0, GEOM_ERR)
+      if (.not. geom_compute_zmatrix(geom, q))
+     $     call errquit('driver_u_c_f_i: geom?',0, GEOM_ERR)
+      ncart = nat * 3
+c
+      do i = 1, nzvar
+         dq(i) = alpha*ds(i)
+      enddo
+c
+c     Form the target internals in bohr & degrees
+c
+      bohr = cau2ang
+      deg  = bohr*180d0/(4d0*atan(1d0))
+      if (.not. geom_compute_zmatrix(geom, q))
+     $     call errquit('driver_u_c_f_i: geom?',0, GEOM_ERR)
+      call geom_zmat_ico_scale(geom, dq, bohr, deg)
+*      if (.not. geom_print_zmatrix(geom, dq, 'Step  ', .true.))
+*     $     call errquit('fjl',0)
+      do i = 1, nzvar
+         q(i) = q(i) + dq(i)
+      enddo
+      call geom_zmat_ico_scale(geom, dq, 1d0/bohr, 1d0/deg)
+      err = 0.0d0
+      do i = 1, nzvar
+         err = max(err, abs(dq(i)))
+      enddo
+      if (odebug) then
+         write(LuOut,*) ' Target internals '
+         call output(q,1,nzvar,1,1,nzvar,1,1)
+         call util_flush(LuOut)
+      endif
+c
+      if (.not. ma_push_get(mt_dbl,ncart*nzvar,'mem bi',l_bi,k_bi))
+     $     call errquit('opt_int_to_cart: ma', ncart*nzvar, MA_ERR)
+c
+c     In a non-redundant set of coordinates the iteration will be 
+c     quadratically convergent once very large steps have been damped 
+c     out ... well this would be true except some torsions and
+c     angles can be very strongly coupled.
+c
+#ifdef NEW_DRIVER_UTILS      
+      call geom_bandbi(geom)
+      call geom_hnd_get_data('b^-1', dbl_mb(k_bi), ncart*nzvar)
+      if (.not. geom_cart_coords_get(geom, x))
+     $     call errquit('opt_int_to_cart: geom get/set',0, GEOM_ERR)
+
+#endif      
+      do ipass = 1, 5
+c
+c     dq -> dx -> x -> new q
+c
+#ifndef NEW_DRIVER_UTILS         
+         call geom_bandbi(geom)
+         call geom_hnd_get_data('b^-1', dbl_mb(k_bi), ncart*nzvar)
+#endif         
+         call dgemv('n', ncart, nzvar, 1d0, dbl_mb(k_bi), ncart,
+     $        dq, 1, 0.0d0, dx, 1)
+         call sym_grad_symmetrize(geom, dx)
+#ifndef NEW_DRIVER_UTILS         
+         if (.not. geom_cart_coords_get(geom, x))
+     $        call errquit('opt_int_to_cart: geom get/set',0, GEOM_ERR)
+#endif         
+         xmax = 0d0
+         do i = 1, ncart
+            xmax = max(xmax, abs(dx(i)))
+            x(i) = x(i) + dx(i)
+         enddo
+         if (ipass .eq. 1) then
+            call dcopy(ncart, x, 1, xsave, 1)
+            xmax1 = xmax
+         endif
+c
+         if (oprint) write(LuOut,77) ipass, xmax, err
+ 77      format(' Cartesian to internals: iter =',i2,'  dxmax =',
+     $        1p,d8.1,'  dqmax =',d8.1)
+c
+         if (.not. geom_cart_coords_set(geom, x))
+     $        call errquit('opt_int_to_cart: geom get/set',0, GEOM_ERR)
+         call sym_geom_project(geom, max(1d-6,xmax*0.1d0))
+         if (.not. geom_compute_zmatrix(geom, p))
+     $        call errquit('driver_u_c_f_i: geom?',0, GEOM_ERR)
+         if (odebug) then 
+            write(LuOut,*) ' Current internals '
+            call output(p,1,nzvar,1,1,nzvar,1,1)
+         endif
+c
+c     Get zmat returns bonds in angstrom and angles in degrees
+c     (-180..180).  Take care of angles that have changed sign.
+c
+         do i = 1, nzvar
+            dq(i) = q(i) - p(i)
+         enddo
+         if (odebug) then 
+            write(LuOut,*) ' Step in internals before angle restrict'
+            call doutput(dq,1,nzvar,1,1,nzvar,1,1)
+         endif
+         call geom_zmat_sane_step(geom,dq)
+         if (odebug) then 
+            write(LuOut,*) ' Step in internals after angle restrict'
+            call doutput(dq,1,nzvar,1,1,nzvar,1,1)
+         endif
+c
+c     Convert change in internals into hondo internal units
+c     (Bohr for bonds, and radians for angles)
+c
+         call geom_zmat_ico_scale(geom, dq, 1d0/bohr, 1d0/deg)
+c
+c     Compute the max error in any element
+c
+         err = 0.0d0
+         do i = 1, nzvar
+            err = max(err, abs(dq(i)))
+         enddo
+         if (odebug) write(LuOut,*) ' ERR in internals ', err
+c
+         if (ipass .eq. 1) err1 = err
+c
+         if (err.lt.1d-6 .and. xmax.lt.1d-6) goto 100
+*         if (xmax.lt.1d-6) goto 100
+c
+      enddo
+c
+c     Take first order step here if things are not good
+c
+      if (err .gt. err1) then
+         if (.not. geom_cart_coords_set(geom, xsave))
+     $        call errquit('opt_int_to_cart: geom get/set',0, GEOM_ERR)
+         call sym_geom_project(geom, max(0.1d0*xmax1,1d-6))
+         err = err1
+         if (oprint) write(LuOut,78)
+ 78      format(' Cartesian to internals: did not converge. Taking',
+     $        ' first order step')
+      endif
+c
+c     If the iteration did not converge, then repimpose constraints
+c
+#ifdef NEW_DRIVER_UTILS
+      if (err .gt. 1d-6) then
+          call geom_impose_constraints_new(geom,
+     $     geom_impose_constraints_on_q)
+      else
+        call geom_bandbi(geom)
+      endif
+#else      
+      if (err .gt. 1d-6) 
+     $     call geom_impose_constraints(geom,
+     $     geom_impose_constraints_on_q)
+#endif      
+c
+ 100  if (.not. ma_chop_stack(l_bi))
+     $     call errquit('opt_int_to_cart: ma chop', 0, MA_ERR)
+#ifndef NEW_DRIVER_UTILS      
+c
+      call geom_bandbi(geom)
+#endif      
+c
+      end
+#ifdef NEW_DRIVER_UTILS
+      subroutine geom_impose_constraints_new(geom, impose_constraints)
+#else      
+      subroutine geom_impose_constraints(geom, impose_constraints)
+#endif      
+      implicit none
+#include "errquit.fh"
+#include "geom.fh"
+#include "mafdecls.fh"
+#include "util.fh"
+#include "global.fh"
+#include "nwc_const.fh"
+#include "stdio.fh"
+#include "util_params.fh"
+      integer geom
+      external impose_constraints
+c     
+c     Impose initial values or constraints in internal coordinates
+c     upon the cartesian coordinates
+c     
+c     impose_constraints() is one of 
+c     .   geom_impose_constraints_on_q(geom,q)
+c     .   geom_impose_initial_values_on_q(geom,q)
+c     which given a set of internals munge them to the desired values.
+c     
+c     Also enforce symmetry.
+c     
+      integer max_cent, max_nzvar
+      parameter (max_cent = nw_max_atom)
+      parameter (max_nzvar= 3*max_cent)
+      double precision  p(max_nzvar) ! Current internals
+      double precision  q(max_nzvar) ! Target internals
+      double precision dq(max_nzvar) ! Step in internals
+      double precision  x(max_nzvar) ! Cartesian coordinates
+      double precision dx(max_nzvar) ! Step in Cartesian coordinates
+c     
+      integer l_bi, k_bi, i, ipass,nat, ncart, nzvar
+      logical odebug, oprint
+      logical geom_zmt_get_nzvar, geom_compute_zmatrix
+      double precision bohr, deg, err, xmax
+c     
+      odebug = (ga_nodeid().eq.0).and.util_print('optitoc',print_never)
+      oprint = (ga_nodeid().eq.0).and.util_print('xupdate',print_high)
+      oprint = oprint .or. odebug
+c     
+      if (.not. geom_zmt_get_nzvar(geom, nzvar))
+     $     call errquit('driver_u_c_f_i: geom?',0, GEOM_ERR)
+      if (.not. geom_ncent(geom, nat))
+     $     call errquit('driver_u_c_f_i: geom?',0, GEOM_ERR)
+      ncart = nat * 3
+c     
+      bohr = cau2ang
+      deg  = bohr*180d0/(4d0*atan(1d0))
+c     
+      if (.not. ma_push_get(mt_dbl,ncart*nzvar,'mem bi',l_bi,k_bi))
+     $     call errquit('opt_int_to_cart: ma', ncart*nzvar, MA_ERR)
+c     
+c     In a non-redundant set of coordinates the iteration will be 
+c     quadratically convergent once very large steps have been damped 
+c     out ... well this would be true except some torsions and
+c     angles can be very strongly coupled.
+c
+      do ipass = 1, 50
+c     
+c     Get current q, impose constraints. Compute dq
+c     
+         if (.not. geom_compute_zmatrix(geom, q))
+     $        call errquit('driver_u_c_f_i: geom?',0, GEOM_ERR)
+*         write(LuOut,*) ' CURRENT q '
+*         call output(q,1,nvar,1,1,nvar,1,1)
+         call dcopy(nzvar, q, 1, p, 1)
+         call impose_constraints(geom,q) ! q is the target
+         do i = 1, nzvar
+            dq(i) = q(i) - p(i)
+         enddo
+         call geom_zmat_sane_step(geom,dq)
+         call geom_zmat_ico_scale(geom, dq, 1d0/bohr, 1d0/deg)
+*         write(LuOut,*) ' CURRENT dq '
+*         call output(dq,1,nvar,1,1,nvar,1,1)
+         err = 0.0d0
+         do i = 1, nzvar
+            err = max(err, abs(dq(i)))
+         enddo
+#ifdef NEW_DRIVER_UTILS         
+         if (err .lt. 1d-6) goto 100
+#endif
+         if (err .gt. 0.25d0) then ! Small steps move coupled angles together?
+            if (oprint) write(LuOut,*) '   restricting step', err
+            call dscal(nzvar, 0.5d0/err, dq, 1)
+         endif
+c     
+c     dq -> dx -> x -> new q
+c     
+         call geom_bandbi(geom)
+         call geom_hnd_get_data('b^-1', dbl_mb(k_bi), ncart*nzvar)
+         call dgemv('n', ncart, nzvar, 1d0, dbl_mb(k_bi), ncart,
+     $        dq, 1, 0.0d0, dx, 1)
+         call sym_grad_symmetrize(geom, dx)
+         if (.not. geom_cart_coords_get(geom, x))
+     $        call errquit('opt_int_to_cart: geom get/set',0, GEOM_ERR)
+         xmax = 0d0
+         do i = 1, ncart
+            xmax = max(xmax,abs(dx(i)))
+            x(i) = x(i) + dx(i)
+         enddo
+         if (.not. geom_cart_coords_set(geom, x))
+     $        call errquit('opt_int_to_cart: geom get/set',0, GEOM_ERR)
+         call sym_geom_project(geom, max(1d-6,xmax*0.1d0))
+c     
+         if (oprint) then
+            write(LuOut,33) ipass, err
+ 33         format(' Imposing constraints:   iter =',i2,'  dqmax =',
+     $           1p,d8.1)
+         endif
+         if (err .lt. 1d-6) goto 100
+      enddo
+      if (ga_nodeid().eq.0 .and. util_print('warnings',print_low))then
+         write(LuOut,44) err
+ 44      format(/,'!! warning, imposition of constraints did not',
+     $        ' converge.  dqmax=',1p,d8.1)
+      endif
+      call errquit('geom_impose_constraints: failure',0,GEOM_ERR)
+c     
+ 100  if (.not. ma_chop_stack(l_bi))
+     $     call errquit('opt_int_to_cart: ma chop', 0, MA_ERR)
+c     
+      call geom_bandbi(geom)
+c     
+      end
+#ifndef NEW_DRIVER_UTILS
+#define NEW_DRIVER_UTILS
+#include "geom_driver_utils.F"
+#endif
diff --git a/src/geom/geom_input.F b/src/geom/geom_input.F
index 05e8b79bab..1493295656 100644
--- a/src/geom/geom_input.F
+++ b/src/geom/geom_input.F
@@ -6944,307 +6944,6 @@ c     IMPLICIT DOUBLE PRECISION (A-H,O-Z)
  1001 FORMAT(/)
       RETURN
       END
-      subroutine geom_update_cart_from_int(geom, ds, alpha, err)
-      implicit none
-#include "errquit.fh"
-#include "geom.fh"
-#include "mafdecls.fh"
-#include "util.fh"
-#include "global.fh"
-#include "nwc_const.fh"
-#include "stdio.fh"
-#include "util_params.fh"
-      integer geom
-      double precision alpha, ds(*)
-      double precision err      ! [output] Returns the error
-c
-c     Adjust the cartesian coordinates in geom to reflect a
-c     displacement of the internal coordinates alpha*ds().  
-c     ds() is in units of bohr and radians.
-c
-c     Also enforce symmetry.
-c
-      integer max_cent, max_nzvar
-      parameter (max_cent = nw_max_atom)
-      parameter (max_nzvar= 3*max_cent)
-      double precision  p(max_nzvar) ! Current internals
-      double precision  q(max_nzvar) ! Target internals
-      double precision dq(max_nzvar) ! Step in internals
-      double precision  x(max_nzvar) ! Cartesian coordinates
-      double precision dx(max_nzvar) ! Step in Cartesian coordinates
-      double precision xsave(max_nzvar) ! Save first order step for recovery
-c
-      integer l_bi, k_bi, i, ipass,nat, ncart, nzvar
-      double precision err1, xmax, xmax1
-      logical odebug, oprint
-      logical geom_zmt_get_nzvar, geom_compute_zmatrix
-      double precision bohr, deg
-      external geom_impose_constraints_on_q
-c
-      odebug = (ga_nodeid().eq.0).and.util_print('optitoc',print_never)
-      oprint = (ga_nodeid().eq.0).and.util_print('xupdate',print_high)
-      oprint = oprint .or. odebug
-c
-      if (.not. geom_zmt_get_nzvar(geom, nzvar))
-     $     call errquit('driver_u_c_f_i: geom?',0, GEOM_ERR)
-      if (.not. geom_ncent(geom, nat))
-     $     call errquit('driver_u_c_f_i: geom?',0, GEOM_ERR)
-      if (.not. geom_compute_zmatrix(geom, q))
-     $     call errquit('driver_u_c_f_i: geom?',0, GEOM_ERR)
-      ncart = nat * 3
-c
-      do i = 1, nzvar
-         dq(i) = alpha*ds(i)
-      enddo
-c
-c     Form the target internals in bohr & degrees
-c
-      bohr = cau2ang
-      deg  = bohr*180d0/(4d0*atan(1d0))
-      if (.not. geom_compute_zmatrix(geom, q))
-     $     call errquit('driver_u_c_f_i: geom?',0, GEOM_ERR)
-      call geom_zmat_ico_scale(geom, dq, bohr, deg)
-*      if (.not. geom_print_zmatrix(geom, dq, 'Step  ', .true.))
-*     $     call errquit('fjl',0)
-      do i = 1, nzvar
-         q(i) = q(i) + dq(i)
-      enddo
-      call geom_zmat_ico_scale(geom, dq, 1d0/bohr, 1d0/deg)
-      err = 0.0d0
-      do i = 1, nzvar
-         err = max(err, abs(dq(i)))
-      enddo
-      if (odebug) then
-         write(LuOut,*) ' Target internals '
-         call output(q,1,nzvar,1,1,nzvar,1,1)
-         call util_flush(LuOut)
-      endif
-c
-      if (.not. ma_push_get(mt_dbl,ncart*nzvar,'mem bi',l_bi,k_bi))
-     $     call errquit('opt_int_to_cart: ma', ncart*nzvar, MA_ERR)
-c
-c     In a non-redundant set of coordinates the iteration will be 
-c     quadratically convergent once very large steps have been damped 
-c     out ... well this would be true except some torsions and
-c     angles can be very strongly coupled.
-c
-      do ipass = 1, 5
-c
-c     dq -> dx -> x -> new q
-c
-         call geom_bandbi(geom)
-         call geom_hnd_get_data('b^-1', dbl_mb(k_bi), ncart*nzvar)
-         call dgemv('n', ncart, nzvar, 1d0, dbl_mb(k_bi), ncart,
-     $        dq, 1, 0.0d0, dx, 1)
-         call sym_grad_symmetrize(geom, dx)
-         if (.not. geom_cart_coords_get(geom, x))
-     $        call errquit('opt_int_to_cart: geom get/set',0, GEOM_ERR)
-         xmax = 0d0
-         do i = 1, ncart
-            xmax = max(xmax, abs(dx(i)))
-            x(i) = x(i) + dx(i)
-         enddo
-         if (ipass .eq. 1) then
-            call dcopy(ncart, x, 1, xsave, 1)
-            xmax1 = xmax
-         endif
-c
-         if (oprint) write(LuOut,77) ipass, xmax, err
- 77      format(' Cartesian to internals: iter =',i2,'  dxmax =',
-     $        1p,d8.1,'  dqmax =',d8.1)
-c
-         if (.not. geom_cart_coords_set(geom, x))
-     $        call errquit('opt_int_to_cart: geom get/set',0, GEOM_ERR)
-         call sym_geom_project(geom, max(1d-6,xmax*0.1d0))
-         if (.not. geom_compute_zmatrix(geom, p))
-     $        call errquit('driver_u_c_f_i: geom?',0, GEOM_ERR)
-         if (odebug) then 
-            write(LuOut,*) ' Current internals '
-            call output(p,1,nzvar,1,1,nzvar,1,1)
-         endif
-c
-c     Get zmat returns bonds in angstrom and angles in degrees
-c     (-180..180).  Take care of angles that have changed sign.
-c
-         do i = 1, nzvar
-            dq(i) = q(i) - p(i)
-         enddo
-         if (odebug) then 
-            write(LuOut,*) ' Step in internals before angle restrict'
-            call doutput(dq,1,nzvar,1,1,nzvar,1,1)
-         endif
-         call geom_zmat_sane_step(geom,dq)
-         if (odebug) then 
-            write(LuOut,*) ' Step in internals after angle restrict'
-            call doutput(dq,1,nzvar,1,1,nzvar,1,1)
-         endif
-c
-c     Convert change in internals into hondo internal units
-c     (Bohr for bonds, and radians for angles)
-c
-         call geom_zmat_ico_scale(geom, dq, 1d0/bohr, 1d0/deg)
-c
-c     Compute the max error in any element
-c
-         err = 0.0d0
-         do i = 1, nzvar
-            err = max(err, abs(dq(i)))
-         enddo
-         if (odebug) write(LuOut,*) ' ERR in internals ', err
-c
-         if (ipass .eq. 1) err1 = err
-c
-         if (err.lt.1d-6 .and. xmax.lt.1d-6) goto 100
-*         if (xmax.lt.1d-6) goto 100
-c
-      enddo
-c
-c     Take first order step here if things are not good
-c
-      if (err .gt. err1) then
-         if (.not. geom_cart_coords_set(geom, xsave))
-     $        call errquit('opt_int_to_cart: geom get/set',0, GEOM_ERR)
-         call sym_geom_project(geom, max(0.1d0*xmax1,1d-6))
-         err = err1
-         if (oprint) write(LuOut,78)
- 78      format(' Cartesian to internals: did not converge. Taking',
-     $        ' first order step')
-      endif
-c
-c     If the iteration did not converge, then repimpose constraints
-c
-      if (err .gt. 1d-6) 
-     $     call geom_impose_constraints(geom,
-     $     geom_impose_constraints_on_q)
-c
- 100  if (.not. ma_chop_stack(l_bi))
-     $     call errquit('opt_int_to_cart: ma chop', 0, MA_ERR)
-c
-      call geom_bandbi(geom)
-c
-      end
-      subroutine geom_impose_constraints(geom, impose_constraints)
-      implicit none
-#include "errquit.fh"
-#include "geom.fh"
-#include "mafdecls.fh"
-#include "util.fh"
-#include "global.fh"
-#include "nwc_const.fh"
-#include "stdio.fh"
-#include "util_params.fh"
-      integer geom
-      external impose_constraints
-c     
-c     Impose initial values or constraints in internal coordinates
-c     upon the cartesian coordinates
-c     
-c     impose_constraints() is one of 
-c     .   geom_impose_constraints_on_q(geom,q)
-c     .   geom_impose_initial_values_on_q(geom,q)
-c     which given a set of internals munge them to the desired values.
-c     
-c     Also enforce symmetry.
-c     
-      integer max_cent, max_nzvar
-      parameter (max_cent = nw_max_atom)
-      parameter (max_nzvar= 3*max_cent)
-      double precision  p(max_nzvar) ! Current internals
-      double precision  q(max_nzvar) ! Target internals
-      double precision dq(max_nzvar) ! Step in internals
-      double precision  x(max_nzvar) ! Cartesian coordinates
-      double precision dx(max_nzvar) ! Step in Cartesian coordinates
-c     
-      integer l_bi, k_bi, i, ipass,nat, ncart, nzvar
-      logical odebug, oprint
-      logical geom_zmt_get_nzvar, geom_compute_zmatrix
-      double precision bohr, deg, err, xmax
-c     
-      odebug = (ga_nodeid().eq.0).and.util_print('optitoc',print_never)
-      oprint = (ga_nodeid().eq.0).and.util_print('xupdate',print_high)
-      oprint = oprint .or. odebug
-c     
-      if (.not. geom_zmt_get_nzvar(geom, nzvar))
-     $     call errquit('driver_u_c_f_i: geom?',0, GEOM_ERR)
-      if (.not. geom_ncent(geom, nat))
-     $     call errquit('driver_u_c_f_i: geom?',0, GEOM_ERR)
-      ncart = nat * 3
-c     
-      bohr = cau2ang
-      deg  = bohr*180d0/(4d0*atan(1d0))
-c     
-      if (.not. ma_push_get(mt_dbl,ncart*nzvar,'mem bi',l_bi,k_bi))
-     $     call errquit('opt_int_to_cart: ma', ncart*nzvar, MA_ERR)
-c     
-c     In a non-redundant set of coordinates the iteration will be 
-c     quadratically convergent once very large steps have been damped 
-c     out ... well this would be true except some torsions and
-c     angles can be very strongly coupled.
-c     
-      do ipass = 1, 50
-c     
-c     Get current q, impose constraints. Compute dq
-c     
-         if (.not. geom_compute_zmatrix(geom, q))
-     $        call errquit('driver_u_c_f_i: geom?',0, GEOM_ERR)
-*         write(LuOut,*) ' CURRENT q '
-*         call output(q,1,nvar,1,1,nvar,1,1)
-         call dcopy(nzvar, q, 1, p, 1)
-         call impose_constraints(geom,q) ! q is the target
-         do i = 1, nzvar
-            dq(i) = q(i) - p(i)
-         enddo
-         call geom_zmat_sane_step(geom,dq)
-         call geom_zmat_ico_scale(geom, dq, 1d0/bohr, 1d0/deg)
-*         write(LuOut,*) ' CURRENT dq '
-*         call output(dq,1,nvar,1,1,nvar,1,1)
-         err = 0.0d0
-         do i = 1, nzvar
-            err = max(err, abs(dq(i)))
-         enddo
-         if (err .gt. 0.25d0) then ! Small steps move coupled angles together?
-            if (oprint) write(LuOut,*) '   restricting step', err
-            call dscal(nzvar, 0.5d0/err, dq, 1)
-         endif
-c     
-c     dq -> dx -> x -> new q
-c     
-         call geom_bandbi(geom)
-         call geom_hnd_get_data('b^-1', dbl_mb(k_bi), ncart*nzvar)
-         call dgemv('n', ncart, nzvar, 1d0, dbl_mb(k_bi), ncart,
-     $        dq, 1, 0.0d0, dx, 1)
-         call sym_grad_symmetrize(geom, dx)
-         if (.not. geom_cart_coords_get(geom, x))
-     $        call errquit('opt_int_to_cart: geom get/set',0, GEOM_ERR)
-         xmax = 0d0
-         do i = 1, ncart
-            xmax = max(xmax,abs(dx(i)))
-            x(i) = x(i) + dx(i)
-         enddo
-         if (.not. geom_cart_coords_set(geom, x))
-     $        call errquit('opt_int_to_cart: geom get/set',0, GEOM_ERR)
-         call sym_geom_project(geom, max(1d-6,xmax*0.1d0))
-c     
-         if (oprint) then
-            write(LuOut,33) ipass, err
- 33         format(' Imposing constraints:   iter =',i2,'  dqmax =',
-     $           1p,d8.1)
-         endif
-         if (err .lt. 1d-6) goto 100
-      enddo
-      if (ga_nodeid().eq.0 .and. util_print('warnings',print_low))then
-         write(LuOut,44) err
- 44      format(/,'!! warning, imposition of constraints did not',
-     $        ' converge.  dqmax=',1p,d8.1)
-      endif
-      call errquit('geom_impose_constraints: failure',0,GEOM_ERR)
-c     
- 100  if (.not. ma_chop_stack(l_bi))
-     $     call errquit('opt_int_to_cart: ma chop', 0, MA_ERR)
-c     
-      call geom_bandbi(geom)
-c     
-      end
       subroutine geom_impose_initial_values_on_q(geom,q)
       implicit none
 #include "errquit.fh"

From 5edbee8daa5286e26deec4f435e9dc98a82ac22d Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Mon, 15 Jan 2024 18:09:14 -0800
Subject: [PATCH 203/407] set driver:newbandbi=t uses the new bandbi calls
 8435dbe702

---
 src/driver/opt_drv.F | 8 ++++++++
 1 file changed, 8 insertions(+)

diff --git a/src/driver/opt_drv.F b/src/driver/opt_drv.F
index 1b90a4aad5..4dff2536bc 100644
--- a/src/driver/opt_drv.F
+++ b/src/driver/opt_drv.F
@@ -2531,9 +2531,13 @@ c
       integer i, l_bi, k_bi
       logical opt_geom_cart_coords_get
       logical opt_geom_cart_coords_set
+      logical newbandbi
       external opt_geom_cart_coords_get,opt_geom_cart_coords_set
       integer sym_number_ops
       external sym_number_ops
+      if (.not. rtdb_get(rtdb,'driver:newbandbi', mt_log, 1, newbandbi))
+     $        newbandbi=.false.
+      
 c
 c     Get original coordinates
 c
@@ -2568,7 +2572,11 @@ c
 c     Now take the step for real in internals
 c
 c     FRACTIONAL?
+      if(newbandbi) then
+         call geom_update_cart_from_int_new(geom, ds, alpha, err)
+      else
          call geom_update_cart_from_int(geom, ds, alpha, err)
+      endif
 c
 *         if (.not. opt_geom_cart_coords_set(geom, xnew))
 *     $        call errquit('driver_energy_step: coordinates?',geom,

From 13f9fce6c11632dd4849561a0ec22dc460e302c5 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 16 Jan 2024 09:13:03 -0800
Subject: [PATCH 204/407] added geom_driver_utils.F to USES_BLAS

---
 src/geom/GNUmakefile | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/src/geom/GNUmakefile b/src/geom/GNUmakefile
index c7023f236c..fa75cad589 100644
--- a/src/geom/GNUmakefile
+++ b/src/geom/GNUmakefile
@@ -11,7 +11,8 @@
 
  HEADERS = geom.fh geomP.fh periodic.fh
 
- USES_BLAS = geom.F geom_input.F geom_print_ecce.F geom_hnd.F geom_3d.F geom_getsym.F geom_2d.F
+ USES_BLAS = geom.F geom_input.F geom_print_ecce.F geom_hnd.F geom_3d.F geom_getsym.F geom_2d.F \
+             geom_driver_utils.F
  UNSET_OPENMP = 1
 include ../config/makefile.h
 include ../config/makelib.h

From bb7eb3adc4dece61c339d6af4be6d1bff91cdd7c Mon Sep 17 00:00:00 2001
From: "edoardo.apra@pnnl.gov" <edo@we49615.pnl.gov>
Date: Tue, 16 Jan 2024 14:38:46 -0800
Subject: [PATCH 205/407] fix for xcode cli only install

---
 src/config/fix_xcode15.sh | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/config/fix_xcode15.sh b/src/config/fix_xcode15.sh
index ca024a6a93..01eabf579b 100755
--- a/src/config/fix_xcode15.sh
+++ b/src/config/fix_xcode15.sh
@@ -1,6 +1,6 @@
 #!/usr/bin/env bash
 if [[ $(uname -s) == "Darwin" ]]; then
-    xcode_v=$(/usr/bin/xcodebuild -version |head -n1 |cut -d ' ' -f 2|cut -d '.' -f 1)
+    xcode_v=$(clang --version|head -1 |cut -d ' ' -f 4 |cut -d . -f 1)
 #    echo $xcode_v
     if [[ $( [ $xcode_v -ge 15 ] && echo 1) ]] ; then
 	echo got xcode15

From 2ac8df2b89a5eef04dd7a4ae7bd0c805832e8c8b Mon Sep 17 00:00:00 2001
From: Daniel Mejia-Rodriguez <daniel.mejia@pnnl.gov>
Date: Tue, 16 Jan 2024 20:34:58 -0800
Subject: [PATCH 206/407] NEB hasmiddle bug fix

---
 src/optim/neb/neb_utils.F | 9 +++++----
 1 file changed, 5 insertions(+), 4 deletions(-)

diff --git a/src/optim/neb/neb_utils.F b/src/optim/neb/neb_utils.F
index 02db19cba4..8024aa622a 100644
--- a/src/optim/neb/neb_utils.F
+++ b/src/optim/neb/neb_utils.F
@@ -868,10 +868,11 @@ c
             if (.not.geom_rtdb_load(rtdb,geom,'midgeom')) then
                hasmiddle = .false.
             end if
-         else
-            if (.not.geom_cart_coords_get(geom,dbl_mb(rmid(1))))
-     >      call errquit('neb_initial_path failed',2,0)
-         end if
+         endif
+      endif
+      if (hasmiddle) then
+         if (.not.geom_cart_coords_get(geom,dbl_mb(rmid(1))))
+     >   call errquit('neb_initial_path failed',2,0)
       end if
 
       if (oprint) then

From aaf57b8ae39a7aa7d757b08689f6917e790bf9fd Mon Sep 17 00:00:00 2001
From: lachlanbelcher <70237894+lachlanbelcher@users.noreply.github.com>
Date: Tue, 16 Jan 2024 08:48:13 -0300
Subject: [PATCH 207/407] Update rd1mat.F

Change integer type from integer*4 to integer; sifs v2 compatibility
---
 src/nwc_columbus/aoints/rd1mat.F | 20 ++++++++++----------
 1 file changed, 10 insertions(+), 10 deletions(-)

diff --git a/src/nwc_columbus/aoints/rd1mat.F b/src/nwc_columbus/aoints/rd1mat.F
index 12fffec022..5e09082f5f 100644
--- a/src/nwc_columbus/aoints/rd1mat.F
+++ b/src/nwc_columbus/aoints/rd1mat.F
@@ -21,23 +21,23 @@ c  d1(*) = 1-e density matrix
 c
       implicit none
 c
-      integer*4 lbuf, nipbuf, ntape, nnmt, nsym, nbf
-      integer*4 itypea,  itypeb
-      integer*4 nipv,   msame,  nmsame,     nomore
+      integer lbuf, nipbuf, ntape, nnmt, nsym, nbf
+      integer itypea,  itypeb
+      integer nipv,   msame,  nmsame,     nomore
       parameter(nipv=2, msame=0,nmsame = 1, nomore = 2 )
-      integer*4 last, nrec, ierr
+      integer last, nrec, ierr
       real*8 buf(lbuf),val(nipbuf),fcore
       double precision d1(nnmt)
-      integer*4 ilab(nipv,nipbuf),sym(*),map(*)
-      integer*4 nmpsy(*)
-      integer*4 infomo(*),kntin(*)
-      integer*4 iretbv,    symoff(1),lasta,lastb
+      integer ilab(nipv,nipbuf),sym(*),map(*)
+      integer nmpsy(*)
+      integer infomo(*),kntin(*)
+      integer iretbv,    symoff(1),lasta,lastb
       parameter(iretbv = 0)
       real*8    zero
       parameter(zero = 0.0d0)
-      integer*4   wrnerr,  nfterr,  faterr
+      integer   wrnerr,  nfterr,  faterr
       parameter(wrnerr=0,nfterr=1,faterr=2)
-      integer*4 i
+      integer i
       integer numd
 c
 cgk debug

From 354eff5097b3c0be232694671a53d3839c10edc8 Mon Sep 17 00:00:00 2001
From: lachlanbelcher <70237894+lachlanbelcher@users.noreply.github.com>
Date: Tue, 16 Jan 2024 08:49:14 -0300
Subject: [PATCH 208/407] Update rd_d2bl.F

Change integer type from integer*4 to integer; for sifs v2 compatibility.
---
 src/nwc_columbus/aoints/rd_d2bl.F | 16 ++++++++--------
 1 file changed, 8 insertions(+), 8 deletions(-)

diff --git a/src/nwc_columbus/aoints/rd_d2bl.F b/src/nwc_columbus/aoints/rd_d2bl.F
index f1a12d7911..cc4235d5a0 100644
--- a/src/nwc_columbus/aoints/rd_d2bl.F
+++ b/src/nwc_columbus/aoints/rd_d2bl.F
@@ -11,22 +11,22 @@ c
 c
 c  ##  paramter & common block section
 c
-      integer*4 nipv,iretbv
+      integer nipv,iretbv
       parameter (nipv=4,iretbv=0)
 c
-      integer*4   ninfmx
+      integer   ninfmx
       parameter(ninfmx=10)
 c
 c     # bummer error types.
-      integer*4   wrnerr,  nfterr,  faterr
+      integer   wrnerr,  nfterr,  faterr
       parameter(wrnerr=0,nfterr=1,faterr=2)
 c
-c  ##  integer*4 section
+c  ##  integer section
 c
-      integer*4 info(ninfmx),itypea,itypeb,ifmt,ibvtyp,ierr,ibitv(1)
-      integer*4 last,labs(4,*)
-      integer*4 nbuf
-      integer*4 sfile
+      integer info(ninfmx),itypea,itypeb,ifmt,ibvtyp,ierr,ibitv(1)
+      integer last,labs(4,*)
+      integer nbuf
+      integer sfile
 c
 c  ##  real*8
 c

From 4f384bd83eeb87866ee0c6dc1ad8d213f2779c89 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 18 Jan 2024 16:50:44 -0800
Subject: [PATCH 209/407] fpe trapping for macos aarch64

---
 src/util/GNUmakefile    |  2 +-
 src/util/macx_trapfpe.c | 25 +++++++++++++++++++++++++
 2 files changed, 26 insertions(+), 1 deletion(-)

diff --git a/src/util/GNUmakefile b/src/util/GNUmakefile
index ff52242197..370b381ae7 100644
--- a/src/util/GNUmakefile
+++ b/src/util/GNUmakefile
@@ -101,7 +101,7 @@ ifdef NO_MPIF
 endif
 
 ifeq ($(TARGET),$(findstring $(TARGET),BGL BGP BGQ LINUX CYGWIN CYGWIN64 CYGNUS LINUX64 MACX MACX64))
-  EXTRA_OBJ = linux_cpu.o linux_shift.o linux_random.o  erfc.o linux_printaff.o
+  EXTRA_OBJ += linux_cpu.o linux_shift.o linux_random.o  erfc.o linux_printaff.o
   ifeq ($(LINUXCPU),x86)
     EXTRA_OBJ += linux_setfpucw.o
   endif
diff --git a/src/util/macx_trapfpe.c b/src/util/macx_trapfpe.c
index a4b4630602..d605d41154 100644
--- a/src/util/macx_trapfpe.c
+++ b/src/util/macx_trapfpe.c
@@ -68,6 +68,31 @@ int macx_trapfpe_()
 
   return 1 ;
 }
+#elif defined(__aarch64__)
+#include <fenv.h>
+#include <signal.h>
+#include <stdio.h>
+#include <stdlib.h>
+#include <execinfo.h>
+#include <unistd.h>
+#include <math.h>
+
+void fpe_signal_handler(int sig)
+{
+    printf("Floating point exception\n");
+
+    exit(1);
+}
+int macx_trapfpe_()
+{
+    fenv_t env;
+    fegetenv(&env);
+    env.__fpcr = env.__fpcr | __fpcr_trap_invalid;
+    fesetenv(&env);
+    signal(SIGILL,fpe_signal_handler);
+
+    return 1;
+}
 #else
 #error arch not ready
 #endif

From fcf899203ae6b36f926ba135e48315102bb5a07e Mon Sep 17 00:00:00 2001
From: Daniel Mejia-Rodriguez <daniel.mejia@pnnl.gov>
Date: Thu, 18 Jan 2024 17:10:06 -0800
Subject: [PATCH 210/407] xcinp_fact_noloc bugfix

---
 src/nwdft/input_dft/xc_inp.F | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/src/nwdft/input_dft/xc_inp.F b/src/nwdft/input_dft/xc_inp.F
index 6187a26150..f59a74d3e2 100644
--- a/src/nwdft/input_dft/xc_inp.F
+++ b/src/nwdft/input_dft/xc_inp.F
@@ -4832,6 +4832,9 @@ c
                write(LuOut,*)' total ',funcname(1:inp_strlen(funcname)),
      &              ' is used. '
                goto 1
+            else
+               fact_out=1d0
+               call inp_prev_field()
             endif
          else
             fact_out=1d0

From f005907ff4386bd60c77b49b8616c09cfdf51906 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Fri, 19 Jan 2024 17:12:46 -0800
Subject: [PATCH 211/407] Bump actions/cache from 3 to 4

---
 .github/workflows/docker_actions.yml       | 2 +-
 .github/workflows/github_actions.yml       | 2 +-
 .github/workflows/github_actions_archs.yml | 2 +-
 3 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/.github/workflows/docker_actions.yml b/.github/workflows/docker_actions.yml
index c7258b55cd..bfa00c4ab3 100644
--- a/.github/workflows/docker_actions.yml
+++ b/.github/workflows/docker_actions.yml
@@ -28,7 +28,7 @@ jobs:
           fetch-depth: 5
       - name: Setup cache
         id: setup-cache
-        uses: actions/cache@v3
+        uses: actions/cache@v4
         with:
           path: |
             ~/cache
diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
index e73fc3eca5..1deef7ffbf 100644
--- a/.github/workflows/github_actions.yml
+++ b/.github/workflows/github_actions.yml
@@ -466,7 +466,7 @@ jobs:
         shell: bash
       - name: Setup cache
         id: setup-cache
-        uses: actions/cache@v3
+        uses: actions/cache@v4
         with:
           path: |
             ~/cache
diff --git a/.github/workflows/github_actions_archs.yml b/.github/workflows/github_actions_archs.yml
index 0f4ae0c066..ecb7f1595a 100644
--- a/.github/workflows/github_actions_archs.yml
+++ b/.github/workflows/github_actions_archs.yml
@@ -52,7 +52,7 @@ jobs:
     steps: 
       - name: Setup cache
         id: setup-cache
-        uses: actions/cache@v3
+        uses: actions/cache@v4
         with:
           path: |
             ~/cache

From dc06be416f210033f77cb727894a0cb635c7a0f1 Mon Sep 17 00:00:00 2001
From: Jeff Hammond <jeff.science@gmail.com>
Date: Sat, 20 Jan 2024 14:15:32 +0200
Subject: [PATCH 212/407] e_c was uninitialized

when i cleaned this code up, i forgot to initialize e_c at the top of the procedure, which leads to NaNs appeared in some cases.

Signed-off-by: Jeff Hammond <jeff.science@gmail.com>
---
 src/tce/ccsd/ccsd_e.F | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/tce/ccsd/ccsd_e.F b/src/tce/ccsd/ccsd_e.F
index 7b2736fa5b..76e1b7c6aa 100644
--- a/src/tce/ccsd/ccsd_e.F
+++ b/src/tce/ccsd/ccsd_e.F
@@ -441,6 +441,7 @@ C     i0 ( )_vt + = 1/4 * Sum ( h3 h4 p1 p2 ) * t ( p1 p2 h3 h4 )_t * v ( h3 h4
       nprocs = GA_NNODES()
       count = 0
       next = NXTASK(nprocs, 1)
+      e_c = 0.0d0
       IF (next.eq.count) THEN
        IF (0 .eq. ieor(irrep_v,irrep_t)) THEN
       DO p1b = noab+1,noab+nvab

From a4689b1bfa4b711b8fbce4dfb99b5024228ae8b9 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Sat, 20 Jan 2024 11:12:03 -0800
Subject: [PATCH 213/407] update [ci skip]

---
 .../git.nwchem/github_actions_selfhosted.txt  | 37 +++++++++++++++++--
 1 file changed, 33 insertions(+), 4 deletions(-)

diff --git a/contrib/git.nwchem/github_actions_selfhosted.txt b/contrib/git.nwchem/github_actions_selfhosted.txt
index 0f9ad25d86..be09cd5881 100644
--- a/contrib/git.nwchem/github_actions_selfhosted.txt
+++ b/contrib/git.nwchem/github_actions_selfhosted.txt
@@ -23,7 +23,6 @@ jobs:
       matrix:
         os:
           - [self-hosted, ubuntu1604]
-          - [self-hosted, osx-arm64]
         blas: [build_openblas]
         blas_size:
           - 8
@@ -55,6 +54,7 @@ jobs:
             use_libxc: 1
             use_openmp: 2
             use_tblite: 1
+	    simint_vector: avx2
           - os: [self-hosted, ubuntu1604]
             experimental: false
             mpi_impl: intel
@@ -64,6 +64,7 @@ jobs:
             blas: "build_openblas"
             use_libxc: 1
             use_tblite: 1
+	    simint_vector: avx2
           - os: [self-hosted, fedora]
             experimental: false
             mpi_impl: openmpi
@@ -75,7 +76,8 @@ jobs:
             use_simint: 1
             use_openmp: 2
             use_tblite: 1
-            branch: hotfix/release-7-2-0
+	    simint_vector: scalar
+            branch: main
           - os: [self-hosted, ubuntu2304]
             experimental: false
             mpi_impl: openmpi
@@ -86,7 +88,34 @@ jobs:
             use_libxc: 1
             use_openmp: 2
             use_tblite: 1
-            branch: hotfix/release-7-2-0
+	    simint_vector: scalar
+            branch: main
+          - [self-hosted, osx-arm64, ajay]
+            experimental: false
+            mpi_impl: openmpi
+            armci_network: MPI-TS
+            nwchem_modules: "all python xtb"
+            fc: gfortran
+            blas: "build_openblas"
+            use_libxc: 1
+            use_simint: 1
+            use_openmp: 2
+            use_tblite: 1
+	    simint_vector: scalar
+            branch: main
+          - [self-hosted, osx-x64]
+            experimental: false
+            mpi_impl: openmpi
+            armci_network: MPI-TS
+            nwchem_modules: "all python xtb"
+            fc: gfortran
+            blas: "build_openblas"
+            use_libxc: 1
+            use_simint: 1
+            use_openmp: 2
+            use_tblite: 1
+	    simint_vector: avx2
+            branch: main
       fail-fast: false
     env:
         MPI_IMPL: ${{ matrix.mpi_impl }}
@@ -100,7 +129,7 @@ jobs:
         CC: ${{ matrix.cc }}
         COMEX_MAX_NB_OUTSTANDING: 16
         SIMINT_MAXAM: 4
-        SIMINT_VECTOR: avx2
+        SIMINT_VECTOR: ${{ matrix.simint_vector }}
         BLAS_ENV:  ${{ matrix.blas }}
         BLAS_SIZE:  ${{ matrix.blas_size }}
         USE_OPENMP:  ${{ matrix.use_openmp }}

From 900e7cc7f7490894f4226fb57fb06ff7010c6ea1 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Sat, 20 Jan 2024 11:20:01 -0800
Subject: [PATCH 214/407] formatting [ci skip]

---
 contrib/git.nwchem/github_actions_selfhosted.txt | 12 ++++++------
 1 file changed, 6 insertions(+), 6 deletions(-)

diff --git a/contrib/git.nwchem/github_actions_selfhosted.txt b/contrib/git.nwchem/github_actions_selfhosted.txt
index be09cd5881..4501d6d4d8 100644
--- a/contrib/git.nwchem/github_actions_selfhosted.txt
+++ b/contrib/git.nwchem/github_actions_selfhosted.txt
@@ -54,7 +54,7 @@ jobs:
             use_libxc: 1
             use_openmp: 2
             use_tblite: 1
-	    simint_vector: avx2
+            simint_vector: avx2
           - os: [self-hosted, ubuntu1604]
             experimental: false
             mpi_impl: intel
@@ -64,7 +64,7 @@ jobs:
             blas: "build_openblas"
             use_libxc: 1
             use_tblite: 1
-	    simint_vector: avx2
+            simint_vector: avx2
           - os: [self-hosted, fedora]
             experimental: false
             mpi_impl: openmpi
@@ -76,7 +76,7 @@ jobs:
             use_simint: 1
             use_openmp: 2
             use_tblite: 1
-	    simint_vector: scalar
+            simint_vector: scalar
             branch: main
           - os: [self-hosted, ubuntu2304]
             experimental: false
@@ -88,7 +88,7 @@ jobs:
             use_libxc: 1
             use_openmp: 2
             use_tblite: 1
-	    simint_vector: scalar
+            simint_vector: scalar
             branch: main
           - [self-hosted, osx-arm64, ajay]
             experimental: false
@@ -101,7 +101,7 @@ jobs:
             use_simint: 1
             use_openmp: 2
             use_tblite: 1
-	    simint_vector: scalar
+            simint_vector: scalar
             branch: main
           - [self-hosted, osx-x64]
             experimental: false
@@ -114,7 +114,7 @@ jobs:
             use_simint: 1
             use_openmp: 2
             use_tblite: 1
-	    simint_vector: avx2
+            simint_vector: avx2
             branch: main
       fail-fast: false
     env:

From affad5f0871f661988c7ce181f7940c7fe31b0c0 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Sat, 20 Jan 2024 11:30:25 -0800
Subject: [PATCH 215/407] formatting [ci skip]

---
 .../git.nwchem/github_actions_selfhosted.txt  | 40 ++++++++-----------
 1 file changed, 17 insertions(+), 23 deletions(-)

diff --git a/contrib/git.nwchem/github_actions_selfhosted.txt b/contrib/git.nwchem/github_actions_selfhosted.txt
index 4501d6d4d8..a8639f1c70 100644
--- a/contrib/git.nwchem/github_actions_selfhosted.txt
+++ b/contrib/git.nwchem/github_actions_selfhosted.txt
@@ -90,7 +90,7 @@ jobs:
             use_tblite: 1
             simint_vector: scalar
             branch: main
-          - [self-hosted, osx-arm64, ajay]
+          - os: [self-hosted, osx-arm64, ajay]
             experimental: false
             mpi_impl: openmpi
             armci_network: MPI-TS
@@ -103,7 +103,7 @@ jobs:
             use_tblite: 1
             simint_vector: scalar
             branch: main
-          - [self-hosted, osx-x64]
+          - os: [self-hosted, osx-x64]
             experimental: false
             mpi_impl: openmpi
             armci_network: MPI-TS
@@ -118,21 +118,21 @@ jobs:
             branch: main
       fail-fast: false
     env:
-        MPI_IMPL: ${{ matrix.mpi_impl }}
-        ARMCI_NETWORK: ${{ matrix.armci_network }}
-        NWCHEM_MODULES: ${{ matrix.nwchem_modules }}
-        USE_SIMINT: ${{ matrix.use_simint }}
-        USE_LIBXC: ${{ matrix.use_libxc }}
-        USE_TBLITE: ${{ matrix.use_tblite }}
-        BUILD_PLUMED: ${{ matrix.build_plumed }}
-        FC: ${{ matrix.fc }}
-        CC: ${{ matrix.cc }}
-        COMEX_MAX_NB_OUTSTANDING: 16
-        SIMINT_MAXAM: 4
-        SIMINT_VECTOR: ${{ matrix.simint_vector }}
-        BLAS_ENV:  ${{ matrix.blas }}
-        BLAS_SIZE:  ${{ matrix.blas_size }}
-        USE_OPENMP:  ${{ matrix.use_openmp }}
+      MPI_IMPL: ${{ matrix.mpi_impl }}
+      ARMCI_NETWORK: ${{ matrix.armci_network }}
+      NWCHEM_MODULES: ${{ matrix.nwchem_modules }}
+      USE_SIMINT: ${{ matrix.use_simint }}
+      USE_LIBXC: ${{ matrix.use_libxc }}
+      USE_TBLITE: ${{ matrix.use_tblite }}
+      BUILD_PLUMED: ${{ matrix.build_plumed }}
+      FC: ${{ matrix.fc }}
+      CC: ${{ matrix.cc }}
+      COMEX_MAX_NB_OUTSTANDING: 16
+      SIMINT_MAXAM: 4
+      SIMINT_VECTOR: ${{ matrix.simint_vector }}
+      BLAS_ENV: ${{ matrix.blas }}
+      BLAS_SIZE: ${{ matrix.blas_size }}
+      USE_OPENMP: ${{ matrix.use_openmp }}
     continue-on-error: ${{ matrix.experimental }}
     steps:
       - name: Checkout code
@@ -190,9 +190,3 @@ jobs:
         if: ${{ failure() }} &&  steps.qa_test.outcome == 'failure'
         run: |
           ./travis/check_qas.sh
-
-  
-
-
-
-     

From c18cbe65d4c33499e4515663c4935ec5453193f2 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Sat, 20 Jan 2024 11:46:24 -0800
Subject: [PATCH 216/407] formatting [ci skip]

---
 contrib/git.nwchem/github_actions_selfhosted.txt | 9 ++++++---
 1 file changed, 6 insertions(+), 3 deletions(-)

diff --git a/contrib/git.nwchem/github_actions_selfhosted.txt b/contrib/git.nwchem/github_actions_selfhosted.txt
index a8639f1c70..34e5e4bfe2 100644
--- a/contrib/git.nwchem/github_actions_selfhosted.txt
+++ b/contrib/git.nwchem/github_actions_selfhosted.txt
@@ -99,8 +99,6 @@ jobs:
             blas: "build_openblas"
             use_libxc: 1
             use_simint: 1
-            use_openmp: 2
-            use_tblite: 1
             simint_vector: scalar
             branch: main
           - os: [self-hosted, osx-x64]
@@ -156,7 +154,12 @@ jobs:
         with:
           path: |
             ~/cache
-          key: ${{ runner.os }}-${{ matrix.mpi_impl}}-${{ matrix.fc}}-xcode${{ matrix.xcode_version}}-simint${{ matrix.use_simint}}-blas${{ matrix.blas}}-blas_size${{ matrix.blas_size}}-libxc${{matrix.use_libxc}}-tblite${{matrix.use_tblite}}-simd${{ env.simd }}-nwchemcache-v003
+          key: |
+            ${{ runner.os }}-${{ matrix.mpi_impl}}-${{ matrix.fc}}
+            -xcode${{ matrix.xcode_version}}-simint${{ matrix.use_simint}}
+            -blas${{ matrix.blas}}-blas_size${{ matrix.blas_size}}
+            -libxc${{matrix.use_libxc}}-tblite${{matrix.use_tblite}}
+            -simd${{ env.simd }}-nwchemcache-v003
       - name: fetch cache
         if: steps.setup-cache.outputs.cache-hit == 'true'
         run: |

From 147529ce2bdfb891d9fdfed46b77285b84b11732 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Sat, 20 Jan 2024 11:52:43 -0800
Subject: [PATCH 217/407] formatting [ci skip]

---
 contrib/git.nwchem/github_actions_selfhosted.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/contrib/git.nwchem/github_actions_selfhosted.txt b/contrib/git.nwchem/github_actions_selfhosted.txt
index 34e5e4bfe2..bc4c19f3c7 100644
--- a/contrib/git.nwchem/github_actions_selfhosted.txt
+++ b/contrib/git.nwchem/github_actions_selfhosted.txt
@@ -94,7 +94,7 @@ jobs:
             experimental: false
             mpi_impl: openmpi
             armci_network: MPI-TS
-            nwchem_modules: "all python xtb"
+            nwchem_modules: "all python "
             fc: gfortran
             blas: "build_openblas"
             use_libxc: 1

From ff481745e7ce85a5c7e6b2a6a212d7dc6567dbd4 Mon Sep 17 00:00:00 2001
From: lachlanbelcher <70237894+lachlanbelcher@users.noreply.github.com>
Date: Sun, 21 Jan 2024 14:56:37 -0300
Subject: [PATCH 218/407] Update rd_d2bl.F

removed ifmt from call to sifrd2 -- carry over from previous version of sifs
---
 src/nwc_columbus/aoints/rd_d2bl.F | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/nwc_columbus/aoints/rd_d2bl.F b/src/nwc_columbus/aoints/rd_d2bl.F
index cc4235d5a0..af9f619194 100644
--- a/src/nwc_columbus/aoints/rd_d2bl.F
+++ b/src/nwc_columbus/aoints/rd_d2bl.F
@@ -23,7 +23,7 @@ c     # bummer error types.
 c
 c  ##  integer section
 c
-      integer info(ninfmx),itypea,itypeb,ifmt,ibvtyp,ierr,ibitv(1)
+      integer info(ninfmx),itypea,itypeb,ibvtyp,ierr,ibitv(1)
       integer last,labs(4,*)
       integer nbuf
       integer sfile
@@ -48,7 +48,7 @@ cgk debug
 cgk end
       call sifrd2(sfile,   info,   nipv,    iretbv,
      &            buffer,  nbuf,   last,    itypea,
-     &            itypeb,  ifmt,   ibvtyp,  vals,
+     &            itypeb,  ibvtyp, vals,
      &            labs,    ibitv,  ierr)
 cgk debug
 !      write(*,*)'gk: after sifrd2'

From 9994c8e13f659d2ee1ee12b888a895ba9da3acc9 Mon Sep 17 00:00:00 2001
From: lachlanbelcher <70237894+lachlanbelcher@users.noreply.github.com>
Date: Sun, 21 Jan 2024 15:29:00 -0300
Subject: [PATCH 219/407] Update wrt_dft_aoints.F

Removing superfluous passing of ifmt/ifmt1
---
 src/nwc_columbus/aoints/wrt_dft_aoints.F | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/nwc_columbus/aoints/wrt_dft_aoints.F b/src/nwc_columbus/aoints/wrt_dft_aoints.F
index 0f396b1bf1..e275f97371 100644
--- a/src/nwc_columbus/aoints/wrt_dft_aoints.F
+++ b/src/nwc_columbus/aoints/wrt_dft_aoints.F
@@ -496,7 +496,7 @@ cgk write
       info(6) = ifmt1 ! new for Columbus 7
       call int_1e_sifs(AO_bas_han, aoints, energy, mxengy, 
      &   nbf_ao, nmap, int_mb(k_map),imtype,
-     &   ifmt1, ibvtyp, ibitv, l1rec, n1max, int_mb(k_lab),
+     &   ibvtyp, ibitv, l1rec, n1max, int_mb(k_lab),
      &   ninfo, info)
 
 cgk debug
@@ -526,7 +526,7 @@ cgk end
 
       info(6) = ifmt ! new for Columbus 7
       call int_2e_sifs(geom, AO_bas_han, tol2e, oskel, aoint2, ninfo, 
-     &     info, ifmt, ibvtyp, ibitv, int_mb(k_lab))
+     &     info, ibvtyp, ibitv, int_mb(k_lab))
 
 c
 c     done with memory for sifs files

From f6dc1b8ea6699cd9f314f223db8c0fd73886e680 Mon Sep 17 00:00:00 2001
From: lachlanbelcher <70237894+lachlanbelcher@users.noreply.github.com>
Date: Sun, 21 Jan 2024 15:30:46 -0300
Subject: [PATCH 220/407] Update int_1e_sifs.F

removing superfluous passing of ifmt1
---
 src/nwc_columbus/aoints/int_1e_sifs.F | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/src/nwc_columbus/aoints/int_1e_sifs.F b/src/nwc_columbus/aoints/int_1e_sifs.F
index f1969f8ad8..918061d119 100644
--- a/src/nwc_columbus/aoints/int_1e_sifs.F
+++ b/src/nwc_columbus/aoints/int_1e_sifs.F
@@ -1,5 +1,5 @@
       subroutine int_1e_sifs(ibas, aoints, energy, nenrgy, nbft,
-     &   nmap,map,imtype,ifmt1,ibvtyp,ibitv,l1rec,n1max,
+     &   nmap,map,imtype,ibvtyp,ibitv,l1rec,n1max,
      &   clab, ninfo, info)
       implicit none
 #include "errquit.fh"
@@ -51,7 +51,7 @@ c
 c     sifs parameters
 c
       integer aoints
-      integer ifmt1, n1max
+      integer n1max
       INTEGER l1rec, ntitle, ibuf, nsym, ibvtyp, ierr
       integer ibitv
       integer mxbf
@@ -426,7 +426,7 @@ cgk debug
 cgk end
       call int_so_sifs(ibas, oskel, aoints, nbft, max1e, mem1, l1rec,
      &  n1max, dbl_mb(k_sifbuf), dbl_mb(k_sifval), ninfo, info, clab,
-     &  fcore, ibvtyp, ibitv, ifmt1)
+     &  fcore, ibvtyp, ibitv)
 
 cgk debug
 !      write(*,*)'gk: calling int_mom_sifs from int_1e_sifs'
@@ -434,7 +434,7 @@ cgk debug
 cgk end
       call int_mom_sifs(ibas, oskel, aoints, nbft, l1rec,
      &  n1max, dbl_mb(k_sifbuf), dbl_mb(k_sifval), ninfo, info, 
-     &  fcore, ibvtyp, ibitv, ifmt1)
+     &  fcore, ibvtyp, ibitv)
 cgk debug
 !      write(*,*)'gk: back from int_so_sifs in int_1e_sifs'
 cgk end

From 84b531fb1eefd471b7533c686bde34b02675bd33 Mon Sep 17 00:00:00 2001
From: lachlanbelcher <70237894+lachlanbelcher@users.noreply.github.com>
Date: Sun, 21 Jan 2024 15:31:39 -0300
Subject: [PATCH 221/407] Update int_mom_sifs.F

Removing superfluous use of ifmt1
---
 src/nwc_columbus/aoints/int_mom_sifs.F | 5 ++---
 1 file changed, 2 insertions(+), 3 deletions(-)

diff --git a/src/nwc_columbus/aoints/int_mom_sifs.F b/src/nwc_columbus/aoints/int_mom_sifs.F
index 76979ed6c0..228bb07e94 100644
--- a/src/nwc_columbus/aoints/int_mom_sifs.F
+++ b/src/nwc_columbus/aoints/int_mom_sifs.F
@@ -1,7 +1,6 @@
       subroutine int_mom_sifs(ibas, oskel, aoints, nbft, 
      &  l1rec, n1max, 
-     &  sifbuf, sifval, ninfo, info, fcore, ibvtyp, ibitv,
-     &  ifmt1)
+     &  sifbuf, sifval, ninfo, info, fcore, ibvtyp, ibitv)
       implicit none
 #include "errquit.fh"
 #include "cint1cache.fh"
@@ -54,7 +53,7 @@ c
 c     sifs parameters
 c
       integer aoints, ierr
-      integer ifmt1, l1rec, n1max
+      integer l1rec, n1max
       integer ibvtyp
       integer ibitv
       integer mxbf

From 2edc74134f0988e482ee2e462c1c210ed56a1778 Mon Sep 17 00:00:00 2001
From: lachlanbelcher <70237894+lachlanbelcher@users.noreply.github.com>
Date: Sun, 21 Jan 2024 15:32:37 -0300
Subject: [PATCH 222/407] Update int_so_sifs.F

Removing superfluous use of ifmt1
---
 src/nwc_columbus/aoints/int_so_sifs.F | 5 ++---
 1 file changed, 2 insertions(+), 3 deletions(-)

diff --git a/src/nwc_columbus/aoints/int_so_sifs.F b/src/nwc_columbus/aoints/int_so_sifs.F
index 2aadeb7a1e..68491d820d 100644
--- a/src/nwc_columbus/aoints/int_so_sifs.F
+++ b/src/nwc_columbus/aoints/int_so_sifs.F
@@ -1,7 +1,6 @@
       subroutine int_so_sifs(ibas, oskel, aoints, nbft, max1e, mem1,
      &  l1rec, n1max, 
-     &  sifbuf, sifval, ninfo, info, clab, fcore, ibvtyp, ibitv,
-     &  ifmt1)
+     &  sifbuf, sifval, ninfo, info, clab, fcore, ibvtyp, ibitv)
       implicit none
 #include "errquit.fh"
 #include "cint1cache.fh"
@@ -54,7 +53,7 @@ c
 c     sifs parameters
 c
       integer aoints, ierr
-      integer ifmt1, l1rec, n1max
+      integer l1rec, n1max
       integer ibvtyp
       integer ibitv
       integer mxbf

From 34831ea13779e6d57100ef2ead9f499aedea4fda Mon Sep 17 00:00:00 2001
From: lachlanbelcher <70237894+lachlanbelcher@users.noreply.github.com>
Date: Sun, 21 Jan 2024 15:33:26 -0300
Subject: [PATCH 223/407] Update int_2e_sifs.F

Removing superfluous passing of ifmt
---
 src/nwc_columbus/aoints/int_2e_sifs.F | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/src/nwc_columbus/aoints/int_2e_sifs.F b/src/nwc_columbus/aoints/int_2e_sifs.F
index 990d6d8c54..03696a1a5e 100644
--- a/src/nwc_columbus/aoints/int_2e_sifs.F
+++ b/src/nwc_columbus/aoints/int_2e_sifs.F
@@ -1,5 +1,5 @@
       subroutine int_2e_sifs( geom, basis, tol2e, oskel, aoint2, ninfo, 
-     &    info, ifmt, ibvtyp, ibitv, clabs)
+     &    info, ibvtyp, ibitv, clabs)
 c
       implicit none
 #include "errquit.fh"
@@ -19,7 +19,7 @@ c     arguments
 c     
       integer geom, basis            ! [input] parameter handles
       integer aoint2 
-      integer ninfo, ifmt, ibvtyp
+      integer ninfo, ibvtyp
       integer ibitv
       integer info(ninfo)
       double precision tol2e         ! [input] integral selection threshold
@@ -185,7 +185,7 @@ cgk end
 
          call int_2e_sifs_a( geom, basis, ablklen, tol2e, oskel,
      $        dbl_mb(k_atmp), int_mb(k_block), nblock,  aoint2, ninfo, 
-     &        info, ifmt, ibvtyp, ibitv, clabs)
+     &        info, ibvtyp, ibitv, clabs)
 
 cgk debug
 *     write(*,*)'gk: back from int_2e_sifs_a'

From f77b7c4467e8befc9c89d07189084ab70f5a1039 Mon Sep 17 00:00:00 2001
From: lachlanbelcher <70237894+lachlanbelcher@users.noreply.github.com>
Date: Sun, 21 Jan 2024 15:34:22 -0300
Subject: [PATCH 224/407] Update int_2e_sifs_a.F

Removing superfluous passing of ifmt
---
 src/nwc_columbus/aoints/int_2e_sifs_a.F | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/src/nwc_columbus/aoints/int_2e_sifs_a.F b/src/nwc_columbus/aoints/int_2e_sifs_a.F
index d77d3ff7b8..16dbd25d1e 100644
--- a/src/nwc_columbus/aoints/int_2e_sifs_a.F
+++ b/src/nwc_columbus/aoints/int_2e_sifs_a.F
@@ -1,5 +1,5 @@
       subroutine int_2e_sifs_a( geom, basis, ablklen, tol2e, oskel,
-     $     tmp, blocks, nblock, aoint2, ninfo, info, ifmt, ibvtyp, 
+     $     tmp, blocks, nblock, aoint2, ninfo, info, ibvtyp, 
      &     ibitv, clabs)
       implicit none
 #include "errquit.fh"
@@ -52,7 +52,7 @@ c
       external nxtask
       integer l_sifval, l_sifbuf, l2rec, n2max
       integer k_sifval, k_sifbuf 
-      integer ninfo, ifmt, ibvtyp, ibitv, aoint2, nipv, itypea, 
+      integer ninfo, ibvtyp, ibitv, aoint2, nipv, itypea, 
      &          itypeb, wait, nrec, reqnum, ierr, iwait
       integer info(ninfo)
       integer clabs(4,*)
@@ -216,7 +216,7 @@ cgk end
      $                       geom, basis, oskel, iatlo, jatlo, katlo, 
      &                       latlo, iathi, jathi, kathi, lathi, 
      &                       ijk_prev, tmp, tol2e, aoint2, ninfo, info, 
-     &                       ifmt, ibvtyp, dbl_mb(k_sifval), ibitv, 
+     &                       ibvtyp, dbl_mb(k_sifval), ibitv, 
      &                       dbl_mb(k_sifbuf), clabs, int_mb(k_i),
      &                       int_mb(k_j), int_mb(k_k), int_mb(k_l),
      &                       dbl_mb(k_g))

From 504a67ab2ece7ecbaffa3fbfdc1e2b2a3f4298d4 Mon Sep 17 00:00:00 2001
From: lachlanbelcher <70237894+lachlanbelcher@users.noreply.github.com>
Date: Sun, 21 Jan 2024 15:35:17 -0300
Subject: [PATCH 225/407] Update sifs_2e_task.F

Removing superfluous passing of ifmt
---
 src/nwc_columbus/aoints/sifs_2e_task.F | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/src/nwc_columbus/aoints/sifs_2e_task.F b/src/nwc_columbus/aoints/sifs_2e_task.F
index 5c474bab57..1050963cc2 100644
--- a/src/nwc_columbus/aoints/sifs_2e_task.F
+++ b/src/nwc_columbus/aoints/sifs_2e_task.F
@@ -2,7 +2,7 @@ cgk be sure int_acc_set is called properly.
 
       subroutine sifs_2e_task( geom, basis, oskel, iatlo, jatlo, 
      &     katlo, latlo, iathi, jathi, kathi, lathi, ijk_prev,
-     $     tmp, tol2e, aoint2, ninfo, info, ifmt, ibvtyp, values, 
+     $     tmp, tol2e, aoint2, ninfo, info, ibvtyp, values, 
      &     ibitv, buffer, clabs, ilabs, jlabs, klabs, llabs, eris )
       implicit none
 #include "errquit.fh"
@@ -36,7 +36,7 @@ c
       logical int2e_set_bf_range
       external int2e_set_bf_range
       integer clabs(4,*)
-      integer aoint2, ninfo, ifmt, ibvtyp, ibitv
+      integer aoint2, ninfo, ibvtyp, ibitv
       integer info(ninfo)
       double precision values(*), buffer(*)
  
@@ -98,7 +98,7 @@ cgk debug
 cgk end
                      call int_2e_sifs_b(basis, tol2e, q4, iat, jat, 
      &                    kat, lat, ilo, jlo, klo, llo, ihi, jhi, khi, 
-     &                    lhi, aoint2, ninfo, info, ifmt, ibvtyp, 
+     &                    lhi, aoint2, ninfo, info, ibvtyp, 
      &                    values, ibitv, buffer, clabs,
      &                    ilabs, jlabs, klabs, llabs, eris)
 *                 end if

From 897a5f0ab19b49a8226f8485aa6e007ffec9f91e Mon Sep 17 00:00:00 2001
From: lachlanbelcher <70237894+lachlanbelcher@users.noreply.github.com>
Date: Sun, 21 Jan 2024 15:36:01 -0300
Subject: [PATCH 226/407] Update int_2e_sifs_b.F

Removing superfluous use of ifmt
---
 src/nwc_columbus/aoints/int_2e_sifs_b.F | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/nwc_columbus/aoints/int_2e_sifs_b.F b/src/nwc_columbus/aoints/int_2e_sifs_b.F
index 6412dc9fbf..e06054508f 100644
--- a/src/nwc_columbus/aoints/int_2e_sifs_b.F
+++ b/src/nwc_columbus/aoints/int_2e_sifs_b.F
@@ -1,6 +1,6 @@
       subroutine int_2e_sifs_b( basis, tol2e, q4, iat, jat, kat, lat, 
      $     ilo, jlo, klo, llo, ihi, jhi, khi, lhi, aoint2,  ninfo, 
-     $     info, ifmt, ibvtyp, values,  ibitv, buffer, clabs,
+     $     info, ibvtyp, values,  ibitv, buffer, clabs,
      &     ilabs, jlabs, klabs, llabs, eris )
 c     
       implicit none
@@ -39,7 +39,7 @@ c
       double precision sij, smax, denmax
       integer neri
       integer i
-      integer aoint2, ninfo, ifmt, ibvtyp, last, itypea, itypeb,
+      integer aoint2, ninfo, ibvtyp, last, itypea, itypeb,
      &          iwait, nrec, reqnum, ierr, ibitv, nipv
       parameter(nipv=4)
       integer clabs(nipv,*)

From dfdb9a0b9e38af1d8d1388b7cd1b417ed517099c Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Sun, 21 Jan 2024 11:25:55 -0800
Subject: [PATCH 227/407] log compilation [ci skip]

---
 contrib/git.nwchem/github_actions_selfhosted.txt | 6 ++++--
 1 file changed, 4 insertions(+), 2 deletions(-)

diff --git a/contrib/git.nwchem/github_actions_selfhosted.txt b/contrib/git.nwchem/github_actions_selfhosted.txt
index bc4c19f3c7..215178cd44 100644
--- a/contrib/git.nwchem/github_actions_selfhosted.txt
+++ b/contrib/git.nwchem/github_actions_selfhosted.txt
@@ -167,8 +167,10 @@ jobs:
       - name: compile
         id: compile
         run: |
-          ./travis/config_nwchem.sh
-          ./travis/compile_nwchem.sh
+          mytee=tee
+          if  [[ `uname -s` == "Darwin" ]]; then mytee=gtee; fi
+          ./travis/config_nwchem.sh  | $mytee >(ts "%d%b%Y %H:%M:%S" > ../../../config.log.` date +%b%d%Y_%H:%M`)
+          ./travis/compile_nwchem.sh  | $mytee >(ts "%d%b%Y %H:%M:%S" > ../../../compile.log.` date +%b%d%Y_%H:%M`)
       - name: Check compilation result
         if: ${{ failure() }}
         run: |

From b7f5b5743f37a9f90cc1c2462919ea90e8aa7b9b Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Mon, 22 Jan 2024 10:00:09 -0800
Subject: [PATCH 228/407] bump actions/checkout and actions/cache [ci skip]

---
 contrib/git.nwchem/github_actions_selfhosted.txt | 4 ++--
 contrib/git.nwchem/update_main.txt               | 2 +-
 2 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/contrib/git.nwchem/github_actions_selfhosted.txt b/contrib/git.nwchem/github_actions_selfhosted.txt
index 215178cd44..1356b48fe6 100644
--- a/contrib/git.nwchem/github_actions_selfhosted.txt
+++ b/contrib/git.nwchem/github_actions_selfhosted.txt
@@ -134,7 +134,7 @@ jobs:
     continue-on-error: ${{ matrix.experimental }}
     steps:
       - name: Checkout code
-        uses: actions/checkout@v3
+        uses: actions/checkout@v4
         with:
           fetch-depth: 32
           ref: ${{ matrix.branch }}
@@ -150,7 +150,7 @@ jobs:
         shell: bash
       - name: Setup cache
         id: setup-cache
-        uses: actions/cache@v3
+        uses: actions/cache@v4
         with:
           path: |
             ~/cache
diff --git a/contrib/git.nwchem/update_main.txt b/contrib/git.nwchem/update_main.txt
index 4628e18e45..7eccc2c850 100644
--- a/contrib/git.nwchem/update_main.txt
+++ b/contrib/git.nwchem/update_main.txt
@@ -15,7 +15,7 @@ jobs:
     runs-on: [ubuntu-latest]
     steps:
       - name: Checkout nwchem
-        uses: actions/checkout@v3
+        uses: actions/checkout@v4
         with:
           repository: nwchemgit/nwchem
           persist-credentials: false

From ef8723687a1726f17843277c1b65463ec2c0cb72 Mon Sep 17 00:00:00 2001
From: Hubertus van Dam <hvandam@bnl.gov>
Date: Mon, 22 Jan 2024 13:54:27 -0500
Subject: [PATCH 229/407] Adding parallelization over beads to the string
 method

---
 QA/tests/h2co_zts_par/h2co_zts_par.nw  |    47 +
 QA/tests/h2co_zts_par/h2co_zts_par.out | 49558 +++++++++++++++++++++++
 src/optim/string/GNUmakefile           |     4 +-
 src/optim/string/string.F              |    65 +-
 src/optim/string/string_input.F        |    26 +-
 src/optim/string/string_parallel.F     |   495 +
 6 files changed, 50174 insertions(+), 21 deletions(-)
 create mode 100644 QA/tests/h2co_zts_par/h2co_zts_par.nw
 create mode 100644 QA/tests/h2co_zts_par/h2co_zts_par.out
 create mode 100644 src/optim/string/string_parallel.F

diff --git a/QA/tests/h2co_zts_par/h2co_zts_par.nw b/QA/tests/h2co_zts_par/h2co_zts_par.nw
new file mode 100644
index 0000000000..16753c662a
--- /dev/null
+++ b/QA/tests/h2co_zts_par/h2co_zts_par.nw
@@ -0,0 +1,47 @@
+echo
+start h2co_zts_par_dat
+
+charge 0
+
+geometry geometry nocenter
+  symmetry c1
+  h    0.00000000     0.92415102    -1.07411939
+  h    0.00000000    -0.92415102    -1.07411939
+  c    0.00000000     0.00000000    -0.49305547
+  o    0.00000000     0.00000000     0.69129425
+end
+
+geometry endgeom nocenter
+  symmetry c1
+  h  -0.00000000     0.85488575     0.91568825
+  h  -0.00000000    -0.94470138    -1.11116114
+  c   0.00000000     0.10071217    -0.77208781
+  o   0.00000000    -0.01089653     0.52279419
+end
+
+
+basis
+  * library 6-31g*
+end
+
+print low
+
+scf
+  direct
+end
+
+string
+  tol  0.001d0
+  stepsize 0.20d0
+  nbeads 24
+  maxiter 100
+  interpol 1
+  mode parallel
+end
+
+# We have to freeze the end points since this reaction has no barrier
+set string:freezen .true.
+set string:freeze1 .true.
+
+task string scf
+
diff --git a/QA/tests/h2co_zts_par/h2co_zts_par.out b/QA/tests/h2co_zts_par/h2co_zts_par.out
new file mode 100644
index 0000000000..4464ca04d4
--- /dev/null
+++ b/QA/tests/h2co_zts_par/h2co_zts_par.out
@@ -0,0 +1,49558 @@
+ argument  1 = h2co_zts_par.nw
+
+
+
+============================== echo of input deck ==============================
+echo
+start h2co_zts_par_dat
+
+charge 0
+
+geometry geometry nocenter
+  symmetry c1
+  h    0.00000000     0.92415102    -1.07411939
+  h    0.00000000    -0.92415102    -1.07411939
+  c    0.00000000     0.00000000    -0.49305547
+  o    0.00000000     0.00000000     0.69129425
+end
+
+geometry endgeom nocenter
+  symmetry c1
+  h  -0.00000000     0.85488575     0.91568825
+  h  -0.00000000    -0.94470138    -1.11116114
+  c   0.00000000     0.10071217    -0.77208781
+  o   0.00000000    -0.01089653     0.52279419
+end
+
+
+basis
+  * library 6-31g*
+end
+
+print low
+
+scf
+  direct
+end
+
+string
+  tol  0.001d0
+  stepsize 0.20d0
+  nbeads 24
+  maxiter 100
+  interpol 1
+  mode parallel
+end
+
+# We have to freeze the end points since this reaction has no barrier
+set string:freezen .true.
+set string:freeze1 .true.
+
+task string scf
+
+================================================================================
+
+
+                                         
+                                         
+
+
+             Northwest Computational Chemistry Package (NWChem) 7.2.1
+             --------------------------------------------------------
+
+
+                    Environmental Molecular Sciences Laboratory
+                       Pacific Northwest National Laboratory
+                                Richland, WA 99352
+
+                              Copyright (c) 1994-2022
+                       Pacific Northwest National Laboratory
+                            Battelle Memorial Institute
+
+             NWChem is an open-source computational chemistry package
+                        distributed under the terms of the
+                      Educational Community License (ECL) 2.0
+             A copy of the license is included with this distribution
+                              in the LICENSE.TXT file
+
+                                  ACKNOWLEDGMENT
+                                  --------------
+
+            This software and its documentation were developed at the
+            EMSL at Pacific Northwest National Laboratory, a multiprogram
+            national laboratory, operated for the U.S. Department of Energy
+            by Battelle under Contract Number DE-AC05-76RL01830. Support
+            for this work was provided by the Department of Energy Office
+            of Biological and Environmental Research, Office of Basic
+            Energy Sciences, and the Office of Advanced Scientific Computing.
+
+
+           Job information
+           ---------------
+
+    hostname        = lpo-170127
+    program         = ../../../bin/LINUX64/nwchem
+    date            = Sat Jan 20 21:13:50 2024
+
+    compiled        = Sat_Jan_20_20:34:38_2024
+    source          = /home/hvandam/Documents/nwchem-1
+    nwchem branch   = 7.2.1
+    nwchem revision = nwchem_on_git-5236-g118d5ffa8b
+    ga revision     = 5.8.0
+    use scalapack   = F
+    input           = h2co_zts_par.nw
+    prefix          = h2co_zts_par_dat.
+    data base       = ./h2co_zts_par_dat.db
+    status          = startup
+    nproc           =       24
+    time left       =     -1s
+
+
+
+           Memory information
+           ------------------
+
+    heap     =     26214398 doubles =      200.0 Mbytes
+    stack    =     26214395 doubles =      200.0 Mbytes
+    global   =     52428800 doubles =      400.0 Mbytes (distinct from heap & stack)
+    total    =    104857593 doubles =      800.0 Mbytes
+    verify   = yes
+    hardfail = no 
+
+
+           Directory information
+           ---------------------
+
+  0 permanent = .
+  0 scratch   = .
+
+
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+ Scaling coordinates for geometry "geometry" by  1.889725989
+ (inverse scale =  0.529177249)
+
+ Turning off AUTOSYM since
+ SYMMETRY directive was detected!
+
+
+          ------
+          auto-z
+          ------
+  Looking for out-of-plane bends
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
+
+                             Geometry "geometry" -> ""
+                             -------------------------
+
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 h                    1.0000     0.00000000     0.92415102    -1.07411939
+    2 h                    1.0000     0.00000000    -0.92415102    -1.07411939
+    3 c                    6.0000     0.00000000     0.00000000    -0.49305547
+    4 o                    8.0000     0.00000000     0.00000000     0.69129425
+
+      Atomic Mass 
+      ----------- 
+
+      h                  1.007825
+      c                 12.000000
+      o                 15.994910
+
+
+ Effective nuclear repulsion energy (a.u.)      31.7991102423
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.8008326148
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+
+      Type          Name      I     J     K     L     M      Value
+      ----------- --------  ----- ----- ----- ----- ----- ----------
+    1 Stretch                  1     3                       1.09165
+    2 Stretch                  2     3                       1.09165
+    3 Stretch                  3     4                       1.18435
+    4 Bend                     1     3     2               115.68039
+    5 Bend                     1     3     4               122.15980
+    6 Bend                     2     3     4               122.15980
+    7 Torsion                  1     3     2     4         180.00000
+    8 Torsion                  1     3     4     2         180.00000
+    9 Torsion                  2     3     1     4         180.00000
+   10 Torsion                  1     4     3     2         180.00000
+   11 Torsion                  2     1     3     4         180.00000
+   12 Torsion                  1     2     3     4         180.00000
+
+
+            XYZ format geometry
+            -------------------
+     4
+ geometry
+ h                     0.00000000     0.92415102    -1.07411939
+ h                     0.00000000    -0.92415102    -1.07411939
+ c                     0.00000000     0.00000000    -0.49305547
+ o                     0.00000000     0.00000000     0.69129425
+
+ ==============================================================================
+                                internuclear distances
+ ------------------------------------------------------------------------------
+       center one      |      center two      | atomic units |  angstroms
+ ------------------------------------------------------------------------------
+    3 c                |   1 h                |     2.06291  |     1.09165
+    3 c                |   2 h                |     2.06291  |     1.09165
+    4 o                |   3 c                |     2.23810  |     1.18435
+ ------------------------------------------------------------------------------
+                         number of included internuclear distances:          3
+ ==============================================================================
+
+
+
+ ==============================================================================
+                                 internuclear angles
+ ------------------------------------------------------------------------------
+        center 1       |       center 2       |       center 3       |  degrees
+ ------------------------------------------------------------------------------
+    1 h                |   3 c                |   2 h                |   115.68
+    1 h                |   3 c                |   4 o                |   122.16
+    2 h                |   3 c                |   4 o                |   122.16
+ ------------------------------------------------------------------------------
+                            number of included internuclear angles:          3
+ ==============================================================================
+
+
+
+
+ Scaling coordinates for geometry "endgeom" by  1.889725989
+ (inverse scale =  0.529177249)
+
+ Turning off AUTOSYM since
+ SYMMETRY directive was detected!
+
+
+          ------
+          auto-z
+          ------
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
+
+                         Geometry "endgeom" -> "        "
+                         --------------------------------
+
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 h                    1.0000     0.00000000     0.85488575     0.91568825
+    2 h                    1.0000     0.00000000    -0.94470138    -1.11116114
+    3 c                    6.0000     0.00000000     0.10071217    -0.77208781
+    4 o                    8.0000     0.00000000    -0.01089653     0.52279419
+
+      Atomic Mass 
+      ----------- 
+
+      h                  1.007825
+      c                 12.000000
+      o                 15.994910
+
+
+ Effective nuclear repulsion energy (a.u.)      31.0474998702
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.8074518525    -1.2200944603
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+
+      Type          Name      I     J     K     L     M      Value
+      ----------- --------  ----- ----- ----- ----- ----- ----------
+    1 Stretch                  1     4                       0.95076
+    2 Stretch                  2     3                       1.09903
+    3 Stretch                  3     4                       1.29968
+    4 Bend                     1     4     3               109.48239
+    5 Bend                     2     3     4               103.04387
+    6 Torsion                  1     4     3     2         180.00000
+
+
+            XYZ format geometry
+            -------------------
+     4
+ endgeom
+ h                     0.00000000     0.85488575     0.91568825
+ h                     0.00000000    -0.94470138    -1.11116114
+ c                     0.00000000     0.10071217    -0.77208781
+ o                     0.00000000    -0.01089653     0.52279419
+
+ ==============================================================================
+                                internuclear distances
+ ------------------------------------------------------------------------------
+       center one      |      center two      | atomic units |  angstroms
+ ------------------------------------------------------------------------------
+    3 c                |   2 h                |     2.07686  |     1.09903
+    4 o                |   1 h                |     1.79668  |     0.95076
+    4 o                |   3 c                |     2.45604  |     1.29968
+ ------------------------------------------------------------------------------
+                         number of included internuclear distances:          3
+ ==============================================================================
+
+
+
+ ==============================================================================
+                                 internuclear angles
+ ------------------------------------------------------------------------------
+        center 1       |       center 2       |       center 3       |  degrees
+ ------------------------------------------------------------------------------
+    2 h                |   3 c                |   4 o                |   103.04
+    1 h                |   4 o                |   3 c                |   109.48
+ ------------------------------------------------------------------------------
+                            number of included internuclear angles:          2
+ ==============================================================================
+
+
+
+
+
+ Summary of "ao basis" -> "" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ *                           6-31g*                   on all atoms 
+
+
+@zts
+@zts String method.
+@zts Temperature          =   0.00000
+@zts Covergence Tolerance =   0.00100
+@zts Step Size            =   0.20000
+@zts Maximum Time Steps   =       100
+@zts Number of replicas   =        24
+@zts Number of histories  =         3
+@zts algorithm            = 3 (QN Fixed Point - Damped Verlet)
+@zts String Interpolator  =         1
+@zts First Replica        = frozen
+@zts Last Replica         = frozen
+@zts
+@zts  Step       xrms       xmax        E start       E middle          E end          E max      E average Walltime
+ string: running bead                     1
+                      Basis "ao basis" -> "ao basis" (cartesian)
+                      -----
+  h (Hydrogen)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  1.87311370E+01  0.033495
+  1 S  2.82539370E+00  0.234727
+  1 S  6.40121700E-01  0.813757
+
+  2 S  1.61277800E-01  1.000000
+
+  c (Carbon)
+  ----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  3.04752490E+03  0.001835
+  1 S  4.57369510E+02  0.014037
+  1 S  1.03948690E+02  0.068843
+  1 S  2.92101550E+01  0.232184
+  1 S  9.28666300E+00  0.467941
+  1 S  3.16392700E+00  0.362312
+
+  2 S  7.86827240E+00 -0.119332
+  2 S  1.88128850E+00 -0.160854
+  2 S  5.44249300E-01  1.143456
+
+  3 P  7.86827240E+00  0.068999
+  3 P  1.88128850E+00  0.316424
+  3 P  5.44249300E-01  0.744308
+
+  4 S  1.68714400E-01  1.000000
+
+  5 P  1.68714400E-01  1.000000
+
+  6 D  8.00000000E-01  1.000000
+
+  o (Oxygen)
+  ----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  5.48467170E+03  0.001831
+  1 S  8.25234950E+02  0.013950
+  1 S  1.88046960E+02  0.068445
+  1 S  5.29645000E+01  0.232714
+  1 S  1.68975700E+01  0.470193
+  1 S  5.79963530E+00  0.358521
+
+  2 S  1.55396160E+01 -0.110778
+  2 S  3.59993360E+00 -0.148026
+  2 S  1.01376180E+00  1.130767
+
+  3 P  1.55396160E+01  0.070874
+  3 P  3.59993360E+00  0.339753
+  3 P  1.01376180E+00  0.727159
+
+  4 S  2.70005800E-01  1.000000
+
+  5 P  2.70005800E-01  1.000000
+
+  6 D  8.00000000E-01  1.000000
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ h                           6-31g*                  2        2   2s
+ c                           6-31g*                  6       15   3s2p1d
+ o                           6-31g*                  6       15   3s2p1d
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = atomic
+  output vectors  = ./h2co_zts_par_dat_000001.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       0.3s
+
+
+ Starting SCF solution at       0.3s
+
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -113.866331219572
+      One-electron energy =   -218.268468465449
+      Two-electron energy =     72.603027003613
+ Nuclear repulsion energy =     31.799110242265
+
+        Time for solution =      1.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.746392  -2.029791    0.000000   0.000013  -0.000011
+   2 h       0.000000  -1.746392  -2.029791   -0.000000  -0.000013  -0.000011
+   3 c       0.000000   0.000000  -0.931740    0.000000   0.000000   0.000016
+   4 o       0.000000   0.000000   1.306357   -0.000000  -0.000000   0.000006
+
+ string: finished bead   1 energy=       -113.866331
+ string: running bead                     2
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = atomic
+  output vectors  = ./h2co_zts_par_dat_000002.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       0.3s
+
+
+ Starting SCF solution at       0.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.863180676338
+      One-electron energy =   -218.623785174745
+      Two-electron energy =     72.790541261580
+ Nuclear repulsion energy =     31.970063236827
+
+        Time for solution =      2.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.742014  -1.861328    0.000000  -0.032941   0.031588
+   2 h       0.000000  -1.746702  -2.029220    0.000000  -0.003265   0.003692
+   3 c       0.000000   0.009232  -0.950365   -0.000000   0.029652  -0.034937
+   4 o       0.000000  -0.000816   1.296809    0.000000   0.006554  -0.000343
+
+ string: finished bead   2 energy=       -113.863181
+
+ string: running bead                     3
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = atomic
+  output vectors  = ./h2co_zts_par_dat_000003.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       0.3s
+
+
+ Starting SCF solution at       0.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.853485643688
+      One-electron energy =   -218.969320933711
+      Two-electron energy =     72.972607393719
+ Nuclear repulsion energy =     32.143227896304
+
+        Time for solution =      1.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.737504  -1.691891   -0.000000  -0.077468   0.063284
+   2 h       0.000000  -1.747014  -2.027673   -0.000000  -0.006851   0.007403
+   3 c       0.000000   0.018477  -0.968007    0.000000   0.069950  -0.068793
+   4 o       0.000000  -0.001625   1.288238   -0.000000   0.014368  -0.001894
+
+ string: finished bead   3 energy=       -113.853486
+
+ string: running bead                     4
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = atomic
+  output vectors  = ./h2co_zts_par_dat_000004.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       0.3s
+
+
+ Starting SCF solution at       0.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.837508307665
+      One-electron energy =   -219.292969690494
+      Two-electron energy =     73.143880520448
+ Nuclear repulsion energy =     32.311580862381
+
+        Time for solution =      1.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.732470  -1.521677   -0.000000  -0.131170   0.090538
+   2 h       0.000000  -1.747719  -2.025346    0.000000  -0.010493   0.011038
+   3 c       0.000000   0.027345  -0.984861   -0.000000   0.117997  -0.096503
+   4 o       0.000000  -0.002820   1.280447    0.000000   0.023665  -0.005073
+
+ string: finished bead   4 energy=       -113.837508
+
+ string: running bead                     5
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = atomic
+  output vectors  = ./h2co_zts_par_dat_000005.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       0.3s
+
+
+ Starting SCF solution at       0.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.816445966098
+      One-electron energy =   -219.580902343621
+      Two-electron energy =     73.297875975291
+ Nuclear repulsion energy =     32.466580402232
+
+        Time for solution =      2.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.727303  -1.351663   -0.000000  -0.188267   0.108823
+   2 h       0.000000  -1.748426  -2.023215    0.000000  -0.013863   0.014464
+   3 c       0.000000   0.036225  -1.001903    0.000000   0.167562  -0.112987
+   4 o       0.000000  -0.004009   1.272460   -0.000000   0.034569  -0.010300
+
+ string: finished bead   5 energy=       -113.816446
+
+ string: running bead                     6
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = atomic
+  output vectors  = ./h2co_zts_par_dat_000006.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       0.3s
+
+
+ Starting SCF solution at       0.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.792318201548
+      One-electron energy =   -219.818893591967
+      Two-electron energy =     73.427321276808
+ Nuclear repulsion energy =     32.599254113610
+
+        Time for solution =      2.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.721809  -1.181262   -0.000000  -0.240048   0.115373
+   2 h       0.000000  -1.749330  -2.020693   -0.000000  -0.016629   0.017485
+   3 c       0.000000   0.044924  -1.018548    0.000000   0.209697  -0.114980
+   4 o       0.000000  -0.005386   1.264863    0.000000   0.046979  -0.017878
+
+ string: finished bead   6 energy=       -113.792318
+
+ string: running bead                     7
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = atomic
+  output vectors  = ./h2co_zts_par_dat_000007.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       0.3s
+
+
+ Starting SCF solution at       0.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.767508438190
+      One-electron energy =   -219.994013834949
+      Two-electron energy =     73.524552361171
+ Nuclear repulsion energy =     32.701953035588
+
+        Time for solution =      2.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.716573  -1.011647   -0.000000  -0.277119   0.110720
+   2 h       0.000000  -1.749845  -2.018954   -0.000000  -0.018494   0.019859
+   3 c       0.000000   0.054027  -1.035966    0.000000   0.235201  -0.102776
+   4 o       0.000000  -0.006366   1.256484   -0.000000   0.060413  -0.027803
+
+ string: finished bead   7 energy=       -113.767508
+
+ string: running bead                     8
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = atomic
+  output vectors  = ./h2co_zts_par_dat_000008.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       0.3s
+
+
+ Starting SCF solution at       0.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.744099397857
+      One-electron energy =   -220.096929362549
+      Two-electron energy =     73.582539454109
+ Nuclear repulsion energy =     32.770290510583
+
+        Time for solution =      2.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.711238  -0.841978    0.000000  -0.292834   0.098708
+   2 h       0.000000  -1.750558  -2.016482    0.000000  -0.019272   0.021368
+   3 c       0.000000   0.063136  -1.052999   -0.000000   0.238274  -0.080493
+   4 o       0.000000  -0.006898   1.248498    0.000000   0.073831  -0.039583
+
+ string: finished bead   8 energy=       -113.744099
+
+ string: running bead                     9
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = atomic
+  output vectors  = ./h2co_zts_par_dat_000009.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       0.3s
+
+
+ Starting SCF solution at       0.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.723377859011
+      One-electron energy =   -220.124083469542
+      Two-electron energy =     73.596275037007
+ Nuclear repulsion energy =     32.804430573523
+
+        Time for solution =      1.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.705638  -0.672117   -0.000000  -0.286046   0.083970
+   2 h       0.000000  -1.751470  -2.013815   -0.000000  -0.018881   0.021895
+   3 c       0.000000   0.072053  -1.069834    0.000000   0.219523  -0.053858
+   4 o       0.000000  -0.007625   1.240706   -0.000000   0.085405  -0.052008
+
+ string: finished bead   9 energy=       -113.723378
+
+ string: running bead                    10
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = atomic
+  output vectors  = ./h2co_zts_par_dat_000010.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       0.3s
+
+
+ Starting SCF solution at       0.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.705894342189
+      One-electron energy =   -220.078999342346
+      Two-electron energy =     73.564086918330
+ Nuclear repulsion energy =     32.809018081827
+
+        Time for solution =      2.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.700071  -0.502591   -0.000000  -0.260971   0.068647
+   2 h       0.000000  -1.752580  -2.010807    0.000000  -0.017245   0.021418
+   3 c       0.000000   0.080961  -1.086680    0.000000   0.185969  -0.027007
+   4 o       0.000000  -0.007912   1.232916   -0.000000   0.092247  -0.063057
+
+ string: finished bead  10 energy=       -113.705894
+
+ string: running bead                    11
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = atomic
+  output vectors  = ./h2co_zts_par_dat_000011.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       0.3s
+
+
+ Starting SCF solution at       0.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.692072404035
+      One-electron energy =   -219.972140832157
+      Two-electron energy =     73.488375658079
+ Nuclear repulsion energy =     32.791692770044
+
+        Time for solution =      1.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.694371  -0.332734   -0.000000  -0.224580   0.050523
+   2 h       0.000000  -1.753495  -2.008142   -0.000000  -0.014254   0.019951
+   3 c       0.000000   0.089887  -1.103510    0.000000   0.148052  -0.000365
+   4 o       0.000000  -0.008636   1.225123   -0.000000   0.090782  -0.070108
+
+ string: finished bead  11 energy=       -113.692072
+
+ string: running bead                    12
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = atomic
+  output vectors  = ./h2co_zts_par_dat_000012.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       0.3s
+
+
+ Starting SCF solution at       0.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.682805443214
+      One-electron energy =   -219.820727015542
+      Two-electron energy =     73.377103248497
+ Nuclear repulsion energy =     32.760818323831
+
+        Time for solution =      3.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.688998  -0.163463    0.000000  -0.183795   0.025778
+   2 h       0.000000  -1.754017  -2.006062    0.000000  -0.009904   0.017609
+   3 c       0.000000   0.099213  -1.120921   -0.000000   0.115315   0.027592
+   4 o       0.000000  -0.008963   1.216746   -0.000000   0.078383  -0.070979
+
+ string: finished bead  12 energy=       -113.682805
+
+ string: running bead                    13
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = atomic
+  output vectors  = ./h2co_zts_par_dat_000013.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       0.3s
+
+
+ Starting SCF solution at       0.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.679348917015
+      One-electron energy =   -219.647590537697
+      Two-electron energy =     73.244975356427
+ Nuclear repulsion energy =     32.723266264256
+
+        Time for solution =      2.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.683560   0.005671    0.000000  -0.144872  -0.006004
+   2 h       0.000000  -1.754932  -2.003444   -0.000000  -0.004643   0.014704
+   3 c       0.000000   0.108323  -1.138154    0.000000   0.093050   0.056655
+   4 o       0.000000  -0.009051   1.208565   -0.000000   0.056465  -0.065354
+
+ string: finished bead  13 energy=       -113.679349
+
+ string: running bead                    14
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = atomic
+  output vectors  = ./h2co_zts_par_dat_000014.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       0.3s
+
+
+ Starting SCF solution at       0.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.682394079571
+      One-electron energy =   -219.477808539788
+      Two-electron energy =     73.112605441990
+ Nuclear repulsion energy =     32.682809018226
+
+        Time for solution =      2.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.678122   0.174806   -0.000000  -0.113762  -0.038955
+   2 h       0.000000  -1.755848  -2.000826   -0.000000   0.000546   0.011755
+   3 c       0.000000   0.117433  -1.155388    0.000000   0.080962   0.082614
+   4 o       0.000000  -0.009139   1.200385   -0.000000   0.032254  -0.055413
+
+ string: finished bead  14 energy=       -113.682394
+
+ string: running bead                    15
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = atomic
+  output vectors  = ./h2co_zts_par_dat_000015.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       0.3s
+
+
+ Starting SCF solution at       0.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.691175183467
+      One-electron energy =   -219.328186231638
+      Two-electron energy =     72.997731843436
+ Nuclear repulsion energy =     32.639279204734
+
+        Time for solution =      2.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.672684   0.343940    0.000000  -0.095058  -0.064364
+   2 h       0.000000  -1.756763  -1.998208    0.000000   0.004591   0.009255
+   3 c       0.000000   0.126543  -1.172621   -0.000000   0.074798   0.099666
+   4 o       0.000000  -0.009228   1.192204   -0.000000   0.015669  -0.044556
+
+ string: finished bead  15 energy=       -113.691175
+
+ string: running bead                    16
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = atomic
+  output vectors  = ./h2co_zts_par_dat_000016.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       0.3s
+
+
+ Starting SCF solution at       0.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.703631390573
+      One-electron energy =   -219.197520041357
+      Two-electron energy =     72.905436466554
+ Nuclear repulsion energy =     32.588452184229
+
+        Time for solution =      1.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.667245   0.513075    0.000000  -0.090067  -0.077477
+   2 h       0.000000  -1.757678  -1.995590   -0.000000   0.006959   0.007401
+   3 c       0.000000   0.135653  -1.189855    0.000000   0.069895   0.104949
+   4 o       0.000000  -0.009316   1.184024   -0.000000   0.013213  -0.034873
+
+ string: finished bead  16 energy=       -113.703631
+
+ string: running bead                    17
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = atomic
+  output vectors  = ./h2co_zts_par_dat_000017.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       0.3s
+
+
+ Starting SCF solution at       0.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.717466063582
+      One-electron energy =   -219.067122065343
+      Two-electron energy =     72.827028843269
+ Nuclear repulsion energy =     32.522627158491
+
+        Time for solution =      2.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.661611   0.682599    0.000000  -0.096034  -0.079890
+   2 h       0.000000  -1.758790  -1.992583    0.000000   0.007790   0.006078
+   3 c       0.000000   0.144566  -1.206698   -0.000000   0.063573   0.099727
+   4 o       0.000000  -0.009601   1.176233    0.000000   0.024671  -0.025914
+
+ string: finished bead  17 energy=       -113.717466
+
+ string: running bead                    18
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = atomic
+  output vectors  = ./h2co_zts_par_dat_000018.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       0.3s
+
+
+ Starting SCF solution at       0.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.731089716068
+      One-electron energy =   -218.910208956593
+      Two-electron energy =     72.747170543705
+ Nuclear repulsion energy =     32.431948696819
+
+        Time for solution =      2.4s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.655976   0.852124    0.000000  -0.106814  -0.076534
+   2 h       0.000000  -1.759902  -1.989575   -0.000000   0.007511   0.005033
+   3 c       0.000000   0.153479  -1.223541   -0.000000   0.055221   0.087425
+   4 o       0.000000  -0.009886   1.168443   -0.000000   0.044082  -0.015924
+
+ string: finished bead  18 energy=       -113.731090
+
+ string: running bead                    19
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = atomic
+  output vectors  = ./h2co_zts_par_dat_000019.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       0.3s
+
+
+ Starting SCF solution at       0.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.743847296875
+      One-electron energy =   -218.700979733156
+      Two-electron energy =     72.650700391976
+ Nuclear repulsion energy =     32.306432044305
+
+        Time for solution =      1.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.650144   1.022038   -0.000000  -0.114553  -0.071589
+   2 h       0.000000  -1.761211  -1.986177   -0.000000   0.006583   0.004076
+   3 c       0.000000   0.162196  -1.239995    0.000000   0.045343   0.071541
+   4 o       0.000000  -0.010368   1.161042   -0.000000   0.062628  -0.004028
+
+ string: finished bead  19 energy=       -113.743847
+
+ string: running bead                    20
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = atomic
+  output vectors  = ./h2co_zts_par_dat_000020.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       0.3s
+
+
+ Starting SCF solution at       0.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.755628042433
+      One-electron energy =   -218.420679585412
+      Two-electron energy =     72.526694546113
+ Nuclear repulsion energy =     32.138356996866
+
+        Time for solution =      2.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.644313   1.191953    0.000000  -0.112279  -0.066113
+   2 h       0.000000  -1.762519  -1.982779   -0.000000   0.005345   0.003127
+   3 c       0.000000   0.170913  -1.256448    0.000000   0.034809   0.054726
+   4 o       0.000000  -0.010849   1.153641   -0.000000   0.072125   0.008260
+
+ string: finished bead  20 energy=       -113.755628
+
+ string: running bead                    21
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = atomic
+  output vectors  = ./h2co_zts_par_dat_000021.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       0.3s
+
+
+ Starting SCF solution at       0.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.766268113113
+      One-electron energy =   -218.060310953473
+      Two-electron energy =     72.369710590419
+ Nuclear repulsion energy =     31.924332249941
+
+        Time for solution =      1.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.638214   1.361796   -0.000000  -0.096574  -0.058234
+   2 h       0.000000  -1.763443  -1.980117    0.000000   0.003992   0.002195
+   3 c       0.000000   0.179877  -1.273258   -0.000000   0.024467   0.038637
+   4 o       0.000000  -0.011556   1.145847    0.000000   0.068116   0.017402
+
+ string: finished bead  21 energy=       -113.766268
+
+ string: running bead                    22
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = atomic
+  output vectors  = ./h2co_zts_par_dat_000022.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       0.3s
+
+
+ Starting SCF solution at       0.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.775160077549
+      One-electron energy =   -217.620995751556
+      Two-electron energy =     72.179588282869
+ Nuclear repulsion energy =     31.666247391138
+
+        Time for solution =      2.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.631854   1.532027   -0.000000  -0.068901  -0.045130
+   2 h       0.000000  -1.764562  -1.977065   -0.000000   0.002630   0.001328
+   3 c       0.000000   0.188653  -1.289673   -0.000000   0.014983   0.024075
+   4 o       0.000000  -0.012455   1.138444    0.000000   0.051288   0.019727
+
+ string: finished bead  22 energy=       -113.775160
+
+ string: running bead                    23
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = atomic
+  output vectors  = ./h2co_zts_par_dat_000023.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       0.3s
+
+
+ Starting SCF solution at       0.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.781276597694
+      One-electron energy =   -217.112276520901
+      Two-electron energy =     71.960259214035
+ Nuclear repulsion energy =     31.370740709173
+
+        Time for solution =      2.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.625231   1.702646   -0.000000  -0.034530  -0.025380
+   2 h       0.000000  -1.765879  -1.973624    0.000000   0.001294   0.000580
+   3 c       0.000000   0.197238  -1.305696    0.000000   0.006768   0.011246
+   4 o       0.000000  -0.013547   1.131429    0.000000   0.026468   0.013554
+
+ string: finished bead  23 energy=       -113.781277
+
+ string: running bead                    24
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = atomic
+  output vectors  = ./h2co_zts_par_dat_000024.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       0.3s
+
+
+ Starting SCF solution at       0.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.783516085452
+      One-electron energy =   -216.549191859929
+      Two-electron energy =     71.718175904245
+ Nuclear repulsion energy =     31.047499870231
+
+        Time for solution =      2.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.618539   1.873260   -0.000000  -0.000001  -0.000001
+   2 h       0.000000  -1.767200  -1.970185   -0.000000   0.000001  -0.000000
+   3 c       0.000000   0.205828  -1.321717    0.000000  -0.000001   0.000000
+   4 o       0.000000  -0.014639   1.124413    0.000000   0.000002   0.000000
+
+ string: finished bead  24 energy=       -113.783516
+
+ string: iteration #                    1
+ string: Fixed Point step
+ string: <g|s>=   5.5332323762356021E-002
+ string: <s|s>=   5.5332323762356021E-002
+ string: running bead                     2
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = ./h2co_zts_par_dat_000002.movecs
+  output vectors  = ./h2co_zts_par_dat_000002.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       4.9s
+
+
+ Starting SCF solution at       4.9s
+
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -113.864218938624
+      One-electron energy =   -219.131939473763
+      Two-electron energy =     73.023695060280
+ Nuclear repulsion energy =     32.244025474859
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.783637  -1.865769   -0.000000  -0.000094   0.016721
+   2 h      -0.000000  -1.746423  -2.029840    0.000000   0.003589   0.003743
+   3 c       0.000000  -0.028116  -0.915061   -0.000000  -0.015493   0.023179
+   4 o      -0.000000   0.001853   1.290599    0.000000   0.011998  -0.043643
+
+ string: finished bead   2 energy=       -113.864219
+ string: running bead                     3
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000003.movecs
+  output vectors  = ./h2co_zts_par_dat_000003.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       4.9s
+
+
+ Starting SCF solution at       4.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.857723099335
+      One-electron energy =   -219.766610050146
+      Two-electron energy =     73.336904959588
+ Nuclear repulsion energy =     32.571981991224
+
+        Time for solution =      2.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.837303  -1.717535    0.000000   0.010811   0.029964
+   2 h      -0.000000  -1.746351  -2.029991   -0.000000   0.011855   0.009838
+   3 c      -0.000000  -0.066120  -0.908061    0.000000  -0.048420   0.043087
+   4 o      -0.000000   0.011153   1.272254   -0.000000   0.025754  -0.082889
+
+ string: finished bead   3 energy=       -113.857723
+
+ string: running bead                     4
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000004.movecs
+  output vectors  = ./h2co_zts_par_dat_000004.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       4.9s
+
+
+ Starting SCF solution at       4.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.846970622010
+      One-electron energy =   -220.052515789586
+      Two-electron energy =     73.486212391894
+ Nuclear repulsion energy =     32.719332775682
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.898035  -1.570654    0.000000   0.025171   0.043775
+   2 h      -0.000000  -1.746371  -2.030154   -0.000000   0.024073   0.018780
+   3 c      -0.000000  -0.107870  -0.912810   -0.000000  -0.089498   0.042082
+   4 o      -0.000000   0.017629   1.257504    0.000000   0.040254  -0.104637
+
+ string: finished bead   4 energy=       -113.846971
+
+ string: running bead                     5
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000005.movecs
+  output vectors  = ./h2co_zts_par_dat_000005.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       4.9s
+
+
+ Starting SCF solution at       4.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.832637056500
+      One-electron energy =   -219.978202971200
+      Two-electron energy =     73.468076349741
+ Nuclear repulsion energy =     32.677489564959
+
+        Time for solution =      1.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.955938  -1.415536    0.000000   0.035798   0.060157
+   2 h       0.000000  -1.746350  -2.030102   -0.000000   0.038682   0.030198
+   3 c      -0.000000  -0.142992  -0.932689   -0.000000  -0.129851   0.012902
+   4 o      -0.000000   0.020484   1.247167    0.000000   0.055372  -0.103256
+
+ string: finished bead   5 energy=       -113.832637
+
+ string: running bead                     6
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000006.movecs
+  output vectors  = ./h2co_zts_par_dat_000006.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       4.9s
+
+
+ Starting SCF solution at       4.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.815977440180
+      One-electron energy =   -219.619918881886
+      Two-electron energy =     73.319945937309
+ Nuclear repulsion energy =     32.483995504397
+
+        Time for solution =      2.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.000171  -1.251681   -0.000000   0.038710   0.077997
+   2 h       0.000000  -1.746337  -2.029946   -0.000000   0.052398   0.041690
+   3 c      -0.000000  -0.160544  -0.968332    0.000000  -0.160792  -0.036591
+   4 o       0.000000   0.021213   1.240344    0.000000   0.069684  -0.083096
+
+ string: finished bead   6 energy=       -113.815977
+
+ string: running bead                     7
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000007.movecs
+  output vectors  = ./h2co_zts_par_dat_000007.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       4.9s
+
+
+ Starting SCF solution at       4.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.798731146126
+      One-electron energy =   -219.127104469309
+      Two-electron energy =     73.110321628147
+ Nuclear repulsion energy =     32.218051695036
+
+        Time for solution =      1.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.022256  -1.084093   -0.000000   0.032927   0.094275
+   2 h      -0.000000  -1.747466  -2.025358   -0.000000   0.060570   0.049384
+   3 c       0.000000  -0.155264  -1.010434    0.000000  -0.173805  -0.087905
+   4 o      -0.000000   0.021345   1.239764   -0.000000   0.080308  -0.055754
+
+ string: finished bead   7 energy=       -113.798731
+
+ string: running bead                     8
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000008.movecs
+  output vectors  = ./h2co_zts_par_dat_000008.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       4.9s
+
+
+ Starting SCF solution at       4.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.781714188512
+      One-electron energy =   -218.634089696847
+      Two-electron energy =     72.897754479894
+ Nuclear repulsion energy =     31.954621028441
+
+        Time for solution =      2.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.021049  -0.926017    0.000000   0.019892   0.106205
+   2 h       0.000000  -1.752395  -2.020519    0.000000   0.060973   0.051471
+   3 c      -0.000000  -0.132887  -1.056268   -0.000000  -0.166621  -0.126719
+   4 o       0.000000   0.021335   1.238952    0.000000   0.085757  -0.030957
+
+ string: finished bead   8 energy=       -113.781714
+
+ string: running bead                     9
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000009.movecs
+  output vectors  = ./h2co_zts_par_dat_000009.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       4.9s
+
+
+ Starting SCF solution at       4.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.764237094361
+      One-electron energy =   -218.197468684491
+      Two-electron energy =     72.704866912144
+ Nuclear repulsion energy =     31.728364677986
+
+        Time for solution =      2.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.998591  -0.779465    0.000000   0.002935   0.111904
+   2 h       0.000000  -1.767980  -2.010354   -0.000000   0.055715   0.049211
+   3 c      -0.000000  -0.107740  -1.099280    0.000000  -0.145166  -0.148814
+   4 o       0.000000   0.021338   1.238316   -0.000000   0.086516  -0.012300
+
+ string: finished bead   9 energy=       -113.764237
+
+ string: running bead                    10
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000010.movecs
+  output vectors  = ./h2co_zts_par_dat_000010.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       4.9s
+
+
+ Starting SCF solution at       4.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.745520888310
+      One-electron energy =   -217.819385528615
+      Two-electron energy =     72.530136593661
+ Nuclear repulsion energy =     31.543728046644
+
+        Time for solution =      1.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.967354  -0.632404   -0.000000  -0.014273   0.109653
+   2 h      -0.000000  -1.783789  -2.000468    0.000000   0.048305   0.044881
+   3 c      -0.000000  -0.080758  -1.138627    0.000000  -0.116987  -0.155494
+   4 o       0.000000   0.021185   1.237373   -0.000000   0.082955   0.000960
+
+ string: finished bead  10 energy=       -113.745521
+
+ string: running bead                    11
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000011.movecs
+  output vectors  = ./h2co_zts_par_dat_000011.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       4.9s
+
+
+ Starting SCF solution at       4.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.726318850804
+      One-electron energy =   -217.487962612723
+      Two-electron energy =     72.365576585687
+ Nuclear repulsion energy =     31.396067176233
+
+        Time for solution =      2.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.931892  -0.479549   -0.000000  -0.027196   0.096861
+   2 h       0.000000  -1.798229  -1.990671   -0.000000   0.041771   0.039677
+   3 c      -0.000000  -0.055884  -1.173433    0.000000  -0.088121  -0.147428
+   4 o       0.000000   0.021106   1.236681    0.000000   0.073546   0.010890
+
+ string: finished bead  11 energy=       -113.726319
+
+ string: running bead                    12
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000012.movecs
+  output vectors  = ./h2co_zts_par_dat_000012.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       4.9s
+
+
+ Starting SCF solution at       4.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.709056974005
+      One-electron energy =   -217.192834828016
+      Two-electron energy =     72.203475462215
+ Nuclear repulsion energy =     31.280302391796
+
+        Time for solution =      1.4s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.895569  -0.318277    0.000000  -0.032282   0.070623
+   2 h      -0.000000  -1.809049  -1.982431    0.000000   0.037911   0.033976
+   3 c       0.000000  -0.034014  -1.204306   -0.000000  -0.061033  -0.125027
+   4 o       0.000000   0.021093   1.235823    0.000000   0.055403   0.020428
+
+ string: finished bead  12 energy=       -113.709057
+
+ string: running bead                    13
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000013.movecs
+  output vectors  = ./h2co_zts_par_dat_000013.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       5.0s
+
+
+ Starting SCF solution at       5.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.697147545586
+      One-electron energy =   -216.949365028763
+      Two-electron energy =     72.049062512364
+ Nuclear repulsion energy =     31.203154970813
+
+        Time for solution =      2.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.859154  -0.146822    0.000000  -0.028397   0.030396
+   2 h       0.000000  -1.817236  -1.974664    0.000000   0.038222   0.028081
+   3 c      -0.000000  -0.018655  -1.230341   -0.000000  -0.037019  -0.090077
+   4 o       0.000000   0.021008   1.234947    0.000000   0.027195   0.031600
+
+ string: finished bead  13 energy=       -113.697148
+
+ string: running bead                    14
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000014.movecs
+  output vectors  = ./h2co_zts_par_dat_000014.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       4.9s
+
+
+ Starting SCF solution at       4.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.693913072766
+      One-electron energy =   -216.765526762236
+      Two-electron energy =     71.910989869166
+ Nuclear repulsion energy =     31.160623820304
+
+        Time for solution =      2.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.825372   0.032303   -0.000000  -0.019852  -0.015970
+   2 h       0.000000  -1.824155  -1.965213    0.000000   0.041104   0.022459
+   3 c      -0.000000  -0.008349  -1.251242   -0.000000  -0.015649  -0.051106
+   4 o       0.000000   0.021001   1.234487    0.000000  -0.005603   0.044617
+
+ string: finished bead  14 energy=       -113.693913
+
+ string: running bead                    15
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000015.movecs
+  output vectors  = ./h2co_zts_par_dat_000015.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       4.9s
+
+
+ Starting SCF solution at       4.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.699621830318
+      One-electron energy =   -216.652082791935
+      Two-electron energy =     71.807022358184
+ Nuclear repulsion energy =     31.145438603433
+
+        Time for solution =      3.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.798622   0.213469   -0.000000  -0.013491  -0.053795
+   2 h       0.000000  -1.826386  -1.959985    0.000000   0.043920   0.018024
+   3 c      -0.000000   0.003043  -1.272071   -0.000000   0.000871  -0.020209
+   4 o       0.000000   0.021105   1.229596    0.000000  -0.031300   0.055980
+
+ string: finished bead  15 energy=       -113.699622
+
+ string: running bead                    16
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000016.movecs
+  output vectors  = ./h2co_zts_par_dat_000016.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       4.9s
+
+
+ Starting SCF solution at       4.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.711401739386
+      One-electron energy =   -216.615254140413
+      Two-electron energy =     71.751870310901
+ Nuclear repulsion energy =     31.151982090126
+
+        Time for solution =      1.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.781852   0.392633    0.000000  -0.012797  -0.073752
+   2 h       0.000000  -1.828931  -1.954372   -0.000000   0.045091   0.015125
+   3 c      -0.000000   0.013773  -1.291389    0.000000   0.010059  -0.003137
+   4 o       0.000000   0.020957   1.220386   -0.000000  -0.042353   0.061763
+
+ string: finished bead  16 energy=       -113.711402
+
+ string: running bead                    17
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000017.movecs
+  output vectors  = ./h2co_zts_par_dat_000017.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       4.9s
+
+
+ Starting SCF solution at       4.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.725465539278
+      One-electron energy =   -216.626763849556
+      Two-electron energy =     71.736676579125
+ Nuclear repulsion energy =     31.164621731154
+
+        Time for solution =      1.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.780940   0.565670    0.000000  -0.014346  -0.077984
+   2 h       0.000000  -1.835886  -1.942807    0.000000   0.043432   0.013318
+   3 c       0.000000   0.023635  -1.306490   -0.000000   0.013688   0.002969
+   4 o       0.000000   0.019896   1.207659    0.000000  -0.042775   0.061697
+
+ string: finished bead  17 energy=       -113.725466
+
+ string: running bead                    18
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000018.movecs
+  output vectors  = ./h2co_zts_par_dat_000018.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       4.9s
+
+
+ Starting SCF solution at       4.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.739222632147
+      One-electron energy =   -216.649003984551
+      Two-electron energy =     71.741483466914
+ Nuclear repulsion energy =     31.168297885490
+
+        Time for solution =      1.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.798609   0.726051   -0.000000  -0.009747  -0.074264
+   2 h      -0.000000  -1.847185  -1.928023    0.000000   0.038810   0.012095
+   3 c       0.000000   0.034272  -1.320099    0.000000   0.015291   0.004704
+   4 o      -0.000000   0.017208   1.187601   -0.000000  -0.044354   0.057465
+
+ string: finished bead  18 energy=       -113.739223
+
+ string: running bead                    19
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000019.movecs
+  output vectors  = ./h2co_zts_par_dat_000019.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       4.9s
+
+
+ Starting SCF solution at       4.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.751437919425
+      One-electron energy =   -216.683451413893
+      Two-electron energy =     71.760639702737
+ Nuclear repulsion energy =     31.171373791732
+
+        Time for solution =      2.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.825408   0.876735   -0.000000   0.002633  -0.066764
+   2 h       0.000000  -1.862487  -1.911214   -0.000000   0.032306   0.011147
+   3 c      -0.000000   0.044484  -1.331963    0.000000   0.016707   0.006786
+   4 o       0.000000   0.013133   1.161742    0.000000  -0.051647   0.048832
+
+ string: finished bead  19 energy=       -113.751438
+
+ string: running bead                    20
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000020.movecs
+  output vectors  = ./h2co_zts_par_dat_000020.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       4.9s
+
+
+ Starting SCF solution at       4.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.761806363337
+      One-electron energy =   -216.754035741318
+      Two-electron energy =     71.799086388094
+ Nuclear repulsion energy =     31.193142989887
+
+        Time for solution =      2.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.846392   1.027530    0.000000   0.015644  -0.055772
+   2 h       0.000000  -1.880709  -1.893140   -0.000000   0.025145   0.010136
+   3 c      -0.000000   0.052761  -1.340933    0.000000   0.017500   0.010255
+   4 o       0.000000   0.010500   1.134550    0.000000  -0.058289   0.035381
+
+ string: finished bead  20 energy=       -113.761806
+
+ string: running bead                    21
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000021.movecs
+  output vectors  = ./h2co_zts_par_dat_000021.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       4.9s
+
+
+ Starting SCF solution at       4.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.770530087489
+      One-electron energy =   -216.851127389595
+      Two-electron energy =     71.848832167802
+ Nuclear repulsion energy =     31.231765134303
+
+        Time for solution =      2.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.847745   1.188000   -0.000000   0.022067  -0.041753
+   2 h       0.000000  -1.903042  -1.872456    0.000000   0.018050   0.008629
+   3 c      -0.000000   0.056049  -1.344553   -0.000000   0.016417   0.013601
+   4 o       0.000000   0.011007   1.113258    0.000000  -0.056534   0.019522
+
+ string: finished bead  21 energy=       -113.770530
+
+ string: running bead                    22
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000022.movecs
+  output vectors  = ./h2co_zts_par_dat_000022.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       4.9s
+
+
+ Starting SCF solution at       4.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.777514629074
+      One-electron energy =   -216.910580703752
+      Two-electron energy =     71.879309795142
+ Nuclear repulsion energy =     31.253756279536
+
+        Time for solution =      2.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.821615   1.361734   -0.000000   0.019045  -0.026503
+   2 h       0.000000  -1.924441  -1.856775   -0.000000   0.011333   0.006349
+   3 c       0.000000   0.057213  -1.345630    0.000000   0.012697   0.014195
+   4 o      -0.000000   0.014222   1.100520    0.000000  -0.043074   0.005959
+
+ string: finished bead  22 energy=       -113.777515
+
+ string: running bead                    23
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000023.movecs
+  output vectors  = ./h2co_zts_par_dat_000023.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       4.9s
+
+
+ Starting SCF solution at       4.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.782044078988
+      One-electron energy =   -216.834387589038
+      Two-electron energy =     71.846303362095
+ Nuclear repulsion energy =     31.206040147956
+
+        Time for solution =      1.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.767369   1.547964   -0.000000   0.009038  -0.012339
+   2 h      -0.000000  -1.940915  -1.852063    0.000000   0.005209   0.003319
+   3 c      -0.000000   0.058949  -1.346823    0.000000   0.006701   0.009704
+   4 o      -0.000000   0.016423   1.098219   -0.000000  -0.020948  -0.000684
+
+ string: finished bead  23 energy=       -113.782044
+
+ string: sum0,sum0_old=  0.57944348745805385        1.3279757702965445                         1 T   1.0000000000000000                         1
+ string: gmax,grms,xrms,xmax=  0.17380485814836577        4.4854838687412510E-002  0.11835543994699506       0.64426740674365690     
+@zts     1   0.118355   0.644267   -113.8663312   -113.6971475   -113.7835161   -113.6939131   -113.7709608      9.6
+ string: Path Energy #                    1
+ string:                     1  -113.86633121957185     
+ string:                     2  -113.86421893862362     
+ string:                     3  -113.85772309933492     
+ string:                     4  -113.84697062201033     
+ string:                     5  -113.83263705649999     
+ string:                     6  -113.81597744018035     
+ string:                     7  -113.79873114612563     
+ string:                     8  -113.78171418851230     
+ string:                     9  -113.76423709436072     
+ string:                    10  -113.74552088831001     
+ string:                    11  -113.72631885080365     
+ string:                    12  -113.70905697400522     
+ string:                    13  -113.69714754558636     
+ string:                    14  -113.69391307276585     
+ string:                    15  -113.69962183031826     
+ string:                    16  -113.71140173938582     
+ string:                    17  -113.72546553927778     
+ string:                    18  -113.73922263214735     
+ string:                    19  -113.75143791942455     
+ string:                    20  -113.76180636333748     
+ string:                    21  -113.77053008748939     
+ string:                    22  -113.77751462907376     
+ string:                    23  -113.78204407898785     
+ string:                    24  -113.78351608545202     
+ string: iteration #                    2
+ string: Fixed Point step
+ string: <g|s>=   1.8678510644516959E-002
+ string: <s|s>=   1.6785401052315217E-002
+ string: running bead                     2
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = ./h2co_zts_par_dat_000002.movecs
+  output vectors  = ./h2co_zts_par_dat_000002.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       9.6s
+
+
+ Starting SCF solution at       9.7s
+
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -113.864536540252
+      One-electron energy =   -218.091638763759
+      Two-electron energy =     72.536498836123
+ Nuclear repulsion energy =     31.690603387384
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.809909  -1.877825   -0.000000   0.004348   0.015116
+   2 h      -0.000000  -1.749818  -2.032301    0.000000   0.001284   0.003068
+   3 c       0.000000  -0.016212  -0.941419   -0.000000  -0.018162  -0.031440
+   4 o      -0.000000   0.023910   1.316042    0.000000   0.012530   0.013257
+
+ string: finished bead   2 energy=       -113.864537
+ string: running bead                     3
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000003.movecs
+  output vectors  = ./h2co_zts_par_dat_000003.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       9.7s
+
+
+ Starting SCF solution at       9.7s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.859409234369
+      One-electron energy =   -217.925088186794
+      Two-electron energy =     72.474297847124
+ Nuclear repulsion energy =     31.591381105300
+
+        Time for solution =      1.4s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.895067  -1.727500    0.000000   0.016525   0.026902
+   2 h      -0.000000  -1.753129  -2.034916   -0.000000   0.000993   0.005542
+   3 c      -0.000000  -0.026841  -0.947572    0.000000  -0.042825  -0.050238
+   4 o      -0.000000   0.047568   1.321734   -0.000000   0.025307   0.017795
+
+ string: finished bead   3 energy=       -113.859409
+
+ string: running bead                     4
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000004.movecs
+  output vectors  = ./h2co_zts_par_dat_000004.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       9.7s
+
+
+ Starting SCF solution at       9.7s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.851673247181
+      One-electron energy =   -218.186440598030
+      Two-electron energy =     72.612964071707
+ Nuclear repulsion energy =     31.721803279143
+
+        Time for solution =      1.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.988877  -1.579223    0.000000   0.029580   0.039458
+   2 h       0.000000  -1.758766  -2.038867    0.000000  -0.003082   0.006092
+   3 c      -0.000000  -0.027093  -0.947646   -0.000000  -0.063669  -0.040061
+   4 o      -0.000000   0.072043   1.306031    0.000000   0.037171  -0.005489
+
+ string: finished bead   4 energy=       -113.851673
+
+ string: running bead                     5
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000005.movecs
+  output vectors  = ./h2co_zts_par_dat_000005.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       9.7s
+
+
+ Starting SCF solution at       9.7s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.841485736842
+      One-electron energy =   -218.784454804927
+      Two-electron energy =     72.911061595968
+ Nuclear repulsion energy =     32.031907472116
+
+        Time for solution =      1.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.050190  -1.438233    0.000000   0.033947   0.055002
+   2 h       0.000000  -1.784270  -2.032867   -0.000000  -0.010358   0.005792
+   3 c      -0.000000  -0.027100  -0.947747   -0.000000  -0.070419  -0.012884
+   4 o      -0.000000   0.085351   1.275279   -0.000000   0.046831  -0.047910
+
+ string: finished bead   5 energy=       -113.841486
+
+ string: running bead                     6
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000006.movecs
+  output vectors  = ./h2co_zts_par_dat_000006.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       9.7s
+
+
+ Starting SCF solution at       9.7s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.829337639341
+      One-electron energy =   -219.264498614978
+      Two-electron energy =     73.156799474830
+ Nuclear repulsion energy =     32.278361500808
+
+        Time for solution =      1.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.075222  -1.287995   -0.000000   0.028538   0.072345
+   2 h       0.000000  -1.816585  -2.007321   -0.000000  -0.016676   0.007219
+   3 c       0.000000  -0.025737  -0.949033    0.000000  -0.067159   0.000798
+   4 o      -0.000000   0.087534   1.257206   -0.000000   0.055297  -0.080362
+
+ string: finished bead   6 energy=       -113.829338
+
+ string: running bead                     7
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000007.movecs
+  output vectors  = ./h2co_zts_par_dat_000007.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       9.6s
+
+
+ Starting SCF solution at       9.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.815732697795
+      One-electron energy =   -219.439895435658
+      Two-electron energy =     73.261136346259
+ Nuclear repulsion energy =     32.363026391604
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.090425  -1.134879    0.000000   0.016616   0.089095
+   2 h       0.000000  -1.826705  -1.993060    0.000000  -0.019953   0.010474
+   3 c      -0.000000  -0.010371  -0.970584   -0.000000  -0.060676  -0.009042
+   4 o      -0.000000   0.088247   1.240817   -0.000000   0.064012  -0.090527
+
+ string: finished bead   7 energy=       -113.815733
+
+ string: running bead                     8
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000008.movecs
+  output vectors  = ./h2co_zts_par_dat_000008.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       9.7s
+
+
+ Starting SCF solution at       9.7s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.799818094082
+      One-electron energy =   -219.349261903733
+      Two-electron energy =     73.238896789626
+ Nuclear repulsion energy =     32.310547020025
+
+        Time for solution =      2.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.089161  -0.981033   -0.000000   0.001598   0.103031
+   2 h       0.000000  -1.832033  -1.979682    0.000000  -0.020320   0.014494
+   3 c      -0.000000   0.003926  -1.002898   -0.000000  -0.053503  -0.033703
+   4 o       0.000000   0.088209   1.230186    0.000000   0.072225  -0.083822
+
+ string: finished bead   8 energy=       -113.799818
+
+ string: running bead                     9
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000009.movecs
+  output vectors  = ./h2co_zts_par_dat_000009.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       9.7s
+
+
+ Starting SCF solution at       9.7s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.780838813634
+      One-electron energy =   -219.087898982176
+      Two-electron energy =     73.130821726301
+ Nuclear repulsion energy =     32.176238442242
+
+        Time for solution =      2.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.076136  -0.823691   -0.000000  -0.013350   0.112098
+   2 h      -0.000000  -1.835032  -1.968353   -0.000000  -0.018373   0.018127
+   3 c      -0.000000   0.015146  -1.039986    0.000000  -0.047000  -0.060549
+   4 o       0.000000   0.087974   1.224301   -0.000000   0.078722  -0.069676
+
+ string: finished bead   9 energy=       -113.780839
+
+ string: running bead                    10
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000010.movecs
+  output vectors  = ./h2co_zts_par_dat_000010.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       9.7s
+
+
+ Starting SCF solution at       9.7s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.759194210849
+      One-electron energy =   -218.732032463482
+      Two-electron energy =     72.969243416644
+ Nuclear repulsion energy =     32.003594835989
+
+        Time for solution =      1.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.055823  -0.666232   -0.000000  -0.025024   0.113896
+   2 h       0.000000  -1.835473  -1.965500    0.000000  -0.014324   0.020697
+   3 c      -0.000000   0.023834  -1.083741    0.000000  -0.042084  -0.080561
+   4 o       0.000000   0.088307   1.216176   -0.000000   0.081431  -0.054032
+
+ string: finished bead  10 energy=       -113.759194
+
+ string: running bead                    11
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000011.movecs
+  output vectors  = ./h2co_zts_par_dat_000011.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       9.7s
+
+
+ Starting SCF solution at       9.7s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.736627192352
+      One-electron energy =   -218.336409779272
+      Two-electron energy =     72.776361638377
+ Nuclear repulsion energy =     31.823420948543
+
+        Time for solution =      1.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.026548  -0.499112   -0.000000  -0.030789   0.104982
+   2 h      -0.000000  -1.837850  -1.958280   -0.000000  -0.007909   0.021766
+   3 c       0.000000   0.026152  -1.120792    0.000000  -0.038141  -0.088033
+   4 o       0.000000   0.088202   1.215842   -0.000000   0.076840  -0.038716
+
+ string: finished bead  11 energy=       -113.736627
+
+ string: running bead                    12
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000012.movecs
+  output vectors  = ./h2co_zts_par_dat_000012.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       9.7s
+
+
+ Starting SCF solution at       9.7s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.716218563071
+      One-electron energy =   -217.951096805994
+      Two-electron energy =     72.571876299742
+ Nuclear repulsion energy =     31.663001943181
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.992429  -0.326654    0.000000  -0.029208   0.080619
+   2 h      -0.000000  -1.837630  -1.956225    0.000000   0.001133   0.020911
+   3 c      -0.000000   0.025589  -1.156569   -0.000000  -0.032356  -0.078768
+   4 o       0.000000   0.088066   1.215119    0.000000   0.060431  -0.022762
+
+ string: finished bead  12 energy=       -113.716219
+
+ string: running bead                    13
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000013.movecs
+  output vectors  = ./h2co_zts_par_dat_000013.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       9.7s
+
+
+ Starting SCF solution at       9.7s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.702249514673
+      One-electron energy =   -217.586368663030
+      Two-electron energy =     72.359058399339
+ Nuclear repulsion energy =     31.525060749019
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.956228  -0.152798    0.000000  -0.020756   0.039048
+   2 h      -0.000000  -1.837416  -1.955055    0.000000   0.012098   0.018236
+   3 c      -0.000000   0.023259  -1.190713   -0.000000  -0.021339  -0.054111
+   4 o       0.000000   0.088427   1.213774   -0.000000   0.029997  -0.003173
+
+ string: finished bead  13 energy=       -113.702250
+
+ string: running bead                    14
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000014.movecs
+  output vectors  = ./h2co_zts_par_dat_000014.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       9.7s
+
+
+ Starting SCF solution at       9.7s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.697919319133
+      One-electron energy =   -217.265456207583
+      Two-electron energy =     72.153578035679
+ Nuclear repulsion energy =     31.413958852770
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.918926   0.020368   -0.000000  -0.010352  -0.011185
+   2 h       0.000000  -1.837444  -1.954978    0.000000   0.023905   0.014572
+   3 c      -0.000000   0.019648  -1.224349   -0.000000  -0.006742  -0.022942
+   4 o       0.000000   0.089987   1.210585    0.000000  -0.006810   0.019556
+
+ string: finished bead  14 energy=       -113.697919
+
+ string: running bead                    15
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000015.movecs
+  output vectors  = ./h2co_zts_par_dat_000015.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       9.6s
+
+
+ Starting SCF solution at       9.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.703362005595
+      One-electron energy =   -217.060040582283
+      Two-electron energy =     72.003323233561
+ Nuclear repulsion energy =     31.353355343126
+
+        Time for solution =      1.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.884370   0.200335    0.000000  -0.004511  -0.052123
+   2 h       0.000000  -1.837418  -1.950129   -0.000000   0.033706   0.011358
+   3 c      -0.000000   0.017668  -1.249687   -0.000000   0.005543   0.002361
+   4 o       0.000000   0.090145   1.209647    0.000000  -0.034737   0.038405
+
+ string: finished bead  15 energy=       -113.703362
+
+ string: running bead                    16
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000016.movecs
+  output vectors  = ./h2co_zts_par_dat_000016.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       9.6s
+
+
+ Starting SCF solution at       9.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.715055405876
+      One-electron energy =   -216.940850177716
+      Two-electron energy =     71.907184088666
+ Nuclear repulsion energy =     31.318610683174
+
+        Time for solution =      1.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.859167   0.377823    0.000000  -0.006071  -0.073076
+   2 h       0.000000  -1.837624  -1.944150   -0.000000   0.040097   0.009408
+   3 c      -0.000000   0.019424  -1.273632    0.000000   0.010940   0.013804
+   4 o       0.000000   0.090758   1.204783   -0.000000  -0.044966   0.049865
+
+ string: finished bead  16 energy=       -113.715055
+
+ string: running bead                    17
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000017.movecs
+  output vectors  = ./h2co_zts_par_dat_000017.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       9.7s
+
+
+ Starting SCF solution at       9.7s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.728826019400
+      One-electron energy =   -216.892464562997
+      Two-electron energy =     71.861498003625
+ Nuclear repulsion energy =     31.302140539972
+
+        Time for solution =      1.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.848523   0.545160    0.000000  -0.012023  -0.076549
+   2 h       0.000000  -1.837812  -1.943296    0.000000   0.042364   0.008448
+   3 c       0.000000   0.026686  -1.301382   -0.000000   0.010815   0.014948
+   4 o      -0.000000   0.089803   1.188237    0.000000  -0.041156   0.053154
+
+ string: finished bead  17 energy=       -113.728826
+
+ string: running bead                    18
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000018.movecs
+  output vectors  = ./h2co_zts_par_dat_000018.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       9.7s
+
+
+ Starting SCF solution at       9.7s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.742135121176
+      One-electron energy =   -216.883504923677
+      Two-electron energy =     71.849537852025
+ Nuclear repulsion energy =     31.291831950477
+
+        Time for solution =      1.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.856575   0.703467   -0.000000  -0.013303  -0.071508
+   2 h      -0.000000  -1.838883  -1.941260    0.000000   0.040561   0.007930
+   3 c       0.000000   0.039793  -1.326785    0.000000   0.009082   0.012872
+   4 o      -0.000000   0.086702   1.163720   -0.000000  -0.036339   0.050706
+
+ string: finished bead  18 energy=       -113.742135
+
+ string: running bead                    19
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000019.movecs
+  output vectors  = ./h2co_zts_par_dat_000019.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       9.7s
+
+
+ Starting SCF solution at       9.7s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.754014498258
+      One-electron energy =   -216.900375090114
+      Two-electron energy =     71.858893134498
+ Nuclear repulsion energy =     31.287467457357
+
+        Time for solution =      1.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.874261   0.855483   -0.000000  -0.006597  -0.063299
+   2 h       0.000000  -1.844429  -1.933342   -0.000000   0.036040   0.007474
+   3 c      -0.000000   0.053677  -1.346194    0.000000   0.007817   0.011964
+   4 o       0.000000   0.082153   1.136236    0.000000  -0.037260   0.043860
+
+ string: finished bead  19 energy=       -113.754014
+
+ string: running bead                    20
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000020.movecs
+  output vectors  = ./h2co_zts_par_dat_000020.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       9.7s
+
+
+ Starting SCF solution at       9.7s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.764095007237
+      One-electron energy =   -216.922488372676
+      Two-electron energy =     71.873953347510
+ Nuclear repulsion energy =     31.284440017930
+
+        Time for solution =      2.4s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.888257   1.008013    0.000000   0.002359  -0.052552
+   2 h       0.000000  -1.860203  -1.912134   -0.000000   0.030124   0.006803
+   3 c      -0.000000   0.061434  -1.356402   -0.000000   0.006899   0.012001
+   4 o       0.000000   0.079365   1.114443    0.000000  -0.039382   0.033748
+
+ string: finished bead  20 energy=       -113.764095
+
+ string: running bead                    21
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000021.movecs
+  output vectors  = ./h2co_zts_par_dat_000021.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       9.6s
+
+
+ Starting SCF solution at       9.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.772244330039
+      One-electron energy =   -216.913955675709
+      Two-electron energy =     71.874882443489
+ Nuclear repulsion energy =     31.266828902182
+
+        Time for solution =      2.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.889308   1.165303   -0.000000   0.008313  -0.039694
+   2 h       0.000000  -1.880293  -1.887345    0.000000   0.023304   0.005841
+   3 c      -0.000000   0.066752  -1.363102   -0.000000   0.005864   0.011180
+   4 o      -0.000000   0.078970   1.097950    0.000000  -0.037481   0.022673
+
+ string: finished bead  21 energy=       -113.772244
+
+ string: running bead                    22
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000022.movecs
+  output vectors  = ./h2co_zts_par_dat_000022.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       9.7s
+
+
+ Starting SCF solution at       9.7s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.778356677990
+      One-electron energy =   -216.857250996654
+      Two-electron energy =     71.852536510404
+ Nuclear repulsion energy =     31.226357808259
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.871717   1.329096   -0.000000   0.008861  -0.025959
+   2 h       0.000000  -1.901097  -1.865697    0.000000   0.015720   0.004456
+   3 c       0.000000   0.072172  -1.368764    0.000000   0.004537   0.008711
+   4 o      -0.000000   0.080596   1.086547    0.000000  -0.029118   0.012792
+
+ string: finished bead  22 energy=       -113.778357
+
+ string: running bead                    23
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000023.movecs
+  output vectors  = ./h2co_zts_par_dat_000023.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at       9.6s
+
+
+ Starting SCF solution at       9.7s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.782198433773
+      One-electron energy =   -216.743102961862
+      Two-electron energy =     71.803343874863
+ Nuclear repulsion energy =     31.157560653225
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.834347   1.499940   -0.000000   0.005226  -0.012553
+   2 h      -0.000000  -1.922776  -1.849199    0.000000   0.007718   0.002533
+   3 c      -0.000000   0.076743  -1.372682    0.000000   0.002721   0.004951
+   4 o      -0.000000   0.082586   1.080846   -0.000000  -0.015665   0.005069
+
+ string: finished bead  23 energy=       -113.782198
+
+ string: sum0,sum0_old=  0.28883527324985858       0.57944348745805385                         1 T   1.0000000000000000                         2
+ string: gmax,grms,xrms,xmax=  0.11389614781555868        3.1668600448074534E-002   5.7943316571618386E-002  0.39135340122822659     
+@zts     2   0.057943   0.391353   -113.8663312   -113.7022495   -113.7835161   -113.6979193   -113.7768823     14.0
+ string: Path Energy #                    2
+ string:                     1  -113.86633121957185     
+ string:                     2  -113.86453654025215     
+ string:                     3  -113.85940923436947     
+ string:                     4  -113.85167324718051     
+ string:                     5  -113.84148573684244     
+ string:                     6  -113.82933763934099     
+ string:                     7  -113.81573269779531     
+ string:                     8  -113.79981809408153     
+ string:                     9  -113.78083881363416     
+ string:                    10  -113.75919421084919     
+ string:                    11  -113.73662719235170     
+ string:                    12  -113.71621856307149     
+ string:                    13  -113.70224951467289     
+ string:                    14  -113.69791931913345     
+ string:                    15  -113.70336200559549     
+ string:                    16  -113.71505540587579     
+ string:                    17  -113.72882601940029     
+ string:                    18  -113.74213512117606     
+ string:                    19  -113.75401449825847     
+ string:                    20  -113.76409500723678     
+ string:                    21  -113.77224433003896     
+ string:                    22  -113.77835667799037     
+ string:                    23  -113.78219843377305     
+ string:                    24  -113.78351608545202     
+ string: iteration #                    3
+ string: Fixed Point step
+ string: <g|s>=   1.3361583792952948E-002
+ string: <s|s>=   2.4830193795353197E-002
+ string: running bead                     2
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = ./h2co_zts_par_dat_000002.movecs
+  output vectors  = ./h2co_zts_par_dat_000002.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      14.0s
+
+
+ Starting SCF solution at      14.0s
+
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -113.864176590735
+      One-electron energy =   -218.925892796397
+      Two-electron energy =     72.920951948583
+ Nuclear repulsion energy =     32.140764257080
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.817480  -1.928403    0.000000   0.008539   0.010786
+   2 h      -0.000000  -1.780253  -2.048598   -0.000000  -0.012561  -0.004813
+   3 c       0.000000  -0.000514  -0.931471   -0.000000  -0.005416   0.040282
+   4 o      -0.000000   0.040305   1.268716    0.000000   0.009438  -0.046255
+
+ string: finished bead   2 energy=       -113.864177
+ string: running bead                     3
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000003.movecs
+  output vectors  = ./h2co_zts_par_dat_000003.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      14.0s
+
+
+ Starting SCF solution at      14.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.859389865433
+      One-electron energy =   -219.067935549192
+      Two-electron energy =     73.000567696127
+ Nuclear repulsion energy =     32.207977987632
+
+        Time for solution =      1.4s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.894155  -1.798232    0.000000   0.016341   0.022492
+   2 h       0.000000  -1.827261  -2.054581    0.000000  -0.026892  -0.008003
+   3 c      -0.000000  -0.000712  -0.931410   -0.000000  -0.006858   0.050294
+   4 o      -0.000000   0.046955   1.257855   -0.000000   0.017408  -0.064783
+
+ string: finished bead   3 energy=       -113.859390
+
+ string: running bead                     4
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000004.movecs
+  output vectors  = ./h2co_zts_par_dat_000004.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      14.0s
+
+
+ Starting SCF solution at      14.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.853994744325
+      One-electron energy =   -218.460217805938
+      Two-electron energy =     72.734437673456
+ Nuclear repulsion energy =     31.871785388156
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.970482  -1.674129    0.000000   0.021756   0.034555
+   2 h       0.000000  -1.867540  -2.058621    0.000000  -0.038077  -0.007483
+   3 c      -0.000000   0.006347  -0.963531   -0.000000  -0.008107   0.007059
+   4 o      -0.000000   0.047365   1.257805   -0.000000   0.024427  -0.034131
+
+ string: finished bead   4 energy=       -113.853995
+
+ string: running bead                     5
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000005.movecs
+  output vectors  = ./h2co_zts_par_dat_000005.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      14.0s
+
+
+ Starting SCF solution at      14.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.845359339602
+      One-electron energy =   -217.582793385655
+      Two-electron energy =     72.345432284892
+ Nuclear repulsion energy =     31.392001761160
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.030453  -1.556651    0.000000   0.022201   0.047176
+   2 h       0.000000  -1.898290  -2.055972    0.000000  -0.045541  -0.003877
+   3 c      -0.000000   0.017921  -1.016590   -0.000000  -0.006280  -0.054706
+   4 o      -0.000000   0.047309   1.257853   -0.000000   0.029620   0.011408
+
+ string: finished bead   5 energy=       -113.845359
+
+ string: running bead                     6
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000006.movecs
+  output vectors  = ./h2co_zts_par_dat_000006.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      14.1s
+
+
+ Starting SCF solution at      14.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.833624260829
+      One-electron energy =   -217.220441725715
+      Two-electron energy =     72.198792912358
+ Nuclear repulsion energy =     31.188024552527
+
+        Time for solution =      1.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.066694  -1.416662   -0.000000   0.017671   0.061157
+   2 h       0.000000  -1.923531  -2.025904    0.000000  -0.049534   0.001382
+   3 c      -0.000000   0.026074  -1.047811    0.000000  -0.003178  -0.090389
+   4 o      -0.000000   0.047480   1.257592   -0.000000   0.035041   0.027850
+
+ string: finished bead   6 energy=       -113.833624
+
+ string: running bead                     7
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000007.movecs
+  output vectors  = ./h2co_zts_par_dat_000007.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      14.0s
+
+
+ Starting SCF solution at      14.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.821370148368
+      One-electron energy =   -217.628419935626
+      Two-electron energy =     72.412290632696
+ Nuclear repulsion energy =     31.394759154561
+
+        Time for solution =      1.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.090387  -1.262787    0.000000   0.011112   0.076185
+   2 h      -0.000000  -1.934066  -2.000119   -0.000000  -0.050199   0.006251
+   3 c       0.000000   0.030751  -1.059847    0.000000  -0.004385  -0.088218
+   4 o      -0.000000   0.047739   1.235703   -0.000000   0.043473   0.005782
+
+ string: finished bead   7 energy=       -113.821370
+
+ string: running bead                     8
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000008.movecs
+  output vectors  = ./h2co_zts_par_dat_000008.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      14.1s
+
+
+ Starting SCF solution at      14.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.805906071887
+      One-electron energy =   -218.202400835986
+      Two-electron energy =     72.701762944563
+ Nuclear repulsion energy =     31.694731819536
+
+        Time for solution =      2.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.101002  -1.096975   -0.000000   0.001884   0.091605
+   2 h       0.000000  -1.934025  -1.999785    0.000000  -0.048919   0.009868
+   3 c      -0.000000   0.032106  -1.076953   -0.000000  -0.007732  -0.075070
+   4 o       0.000000   0.041736   1.201042    0.000000   0.054767  -0.026404
+
+ string: finished bead   8 energy=       -113.805906
+
+ string: running bead                     9
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000009.movecs
+  output vectors  = ./h2co_zts_par_dat_000009.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      14.1s
+
+
+ Starting SCF solution at      14.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.786429730393
+      One-electron energy =   -218.540876197917
+      Two-electron energy =     72.876780880871
+ Nuclear repulsion energy =     31.877665586653
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.097994  -0.915589   -0.000000  -0.008303   0.104620
+   2 h       0.000000  -1.933597  -1.991592   -0.000000  -0.046239   0.012547
+   3 c      -0.000000   0.031449  -1.089421    0.000000  -0.011762  -0.068375
+   4 o       0.000000   0.041831   1.184457   -0.000000   0.066304  -0.048791
+
+ string: finished bead   9 energy=       -113.786430
+
+ string: running bead                    10
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000010.movecs
+  output vectors  = ./h2co_zts_par_dat_000010.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      14.1s
+
+
+ Starting SCF solution at      14.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.763995034324
+      One-electron energy =   -218.616564727788
+      Two-electron energy =     72.920643708345
+ Nuclear repulsion energy =     31.931925985118
+
+        Time for solution =      1.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.080742  -0.725859   -0.000000  -0.017102   0.111983
+   2 h       0.000000  -1.932768  -1.985465    0.000000  -0.041523   0.014071
+   3 c      -0.000000   0.026232  -1.105026    0.000000  -0.016452  -0.067132
+   4 o       0.000000   0.042595   1.178858   -0.000000   0.075078  -0.058922
+
+ string: finished bead  10 energy=       -113.763995
+
+ string: running bead                    11
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000011.movecs
+  output vectors  = ./h2co_zts_par_dat_000011.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      14.0s
+
+
+ Starting SCF solution at      14.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.740431600889
+      One-electron energy =   -218.492594239276
+      Two-electron energy =     72.858261862193
+ Nuclear repulsion energy =     31.893900776194
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.050824  -0.536482   -0.000000  -0.021473   0.108903
+   2 h      -0.000000  -1.932533  -1.985051   -0.000000  -0.033976   0.014238
+   3 c       0.000000   0.014806  -1.126972    0.000000  -0.020868  -0.064115
+   4 o       0.000000   0.043483   1.177054   -0.000000   0.076316  -0.059025
+
+ string: finished bead  11 energy=       -113.740432
+
+ string: running bead                    12
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000012.movecs
+  output vectors  = ./h2co_zts_par_dat_000012.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      14.1s
+
+
+ Starting SCF solution at      14.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.719299696850
+      One-electron energy =   -218.265668709230
+      Two-electron energy =     72.731009955340
+ Nuclear repulsion energy =     31.815359057041
+
+        Time for solution =      1.4s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.015601  -0.359557    0.000000  -0.019194   0.089568
+   2 h      -0.000000  -1.932645  -1.985013    0.000000  -0.023273   0.013001
+   3 c       0.000000   0.000652  -1.154276   -0.000000  -0.021389  -0.051353
+   4 o       0.000000   0.050469   1.174585    0.000000   0.063855  -0.051215
+
+ string: finished bead  12 energy=       -113.719300
+
+ string: running bead                    13
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000013.movecs
+  output vectors  = ./h2co_zts_par_dat_000013.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      14.1s
+
+
+ Starting SCF solution at      14.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.704459250448
+      One-electron energy =   -218.012706586573
+      Two-electron energy =     72.572549736032
+ Nuclear repulsion energy =     31.735697600093
+
+        Time for solution =      1.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.981912  -0.194953    0.000000  -0.010422   0.050825
+   2 h      -0.000000  -1.932712  -1.984995    0.000000  -0.010132   0.009982
+   3 c      -0.000000  -0.012714  -1.185952    0.000000  -0.014127  -0.024685
+   4 o       0.000000   0.064988   1.168035   -0.000000   0.034680  -0.036122
+
+ string: finished bead  13 energy=       -113.704459
+
+ string: running bead                    14
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000014.movecs
+  output vectors  = ./h2co_zts_par_dat_000014.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      14.1s
+
+
+ Starting SCF solution at      14.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.699385327067
+      One-electron energy =   -217.764245173852
+      Two-electron energy =     72.400501620334
+ Nuclear repulsion energy =     31.664358226451
+
+        Time for solution =      2.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.949845  -0.042866    0.000000  -0.000352  -0.000290
+   2 h       0.000000  -1.932895  -1.984953    0.000000   0.004290   0.005672
+   3 c      -0.000000  -0.025248  -1.221872   -0.000000  -0.000052   0.008353
+   4 o      -0.000000   0.086955   1.157207   -0.000000  -0.003887  -0.013734
+
+ string: finished bead  14 energy=       -113.699385
+
+ string: running bead                    15
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000015.movecs
+  output vectors  = ./h2co_zts_par_dat_000015.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      14.1s
+
+
+ Starting SCF solution at      14.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.704413691613
+      One-electron energy =   -217.583503625122
+      Two-electron energy =     72.258509805951
+ Nuclear repulsion energy =     31.620580127558
+
+        Time for solution =      2.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.922754   0.104768    0.000000   0.004387  -0.045303
+   2 h       0.000000  -1.932977  -1.984886   -0.000000   0.017145   0.001664
+   3 c      -0.000000  -0.034366  -1.260036    0.000000   0.013485   0.034764
+   4 o      -0.000000   0.111244   1.141460   -0.000000  -0.035017   0.008875
+
+ string: finished bead  15 energy=       -113.704414
+
+ string: running bead                    16
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000016.movecs
+  output vectors  = ./h2co_zts_par_dat_000016.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      14.0s
+
+
+ Starting SCF solution at      14.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.716365795907
+      One-electron energy =   -217.472850954770
+      Two-electron energy =     72.160545059574
+ Nuclear repulsion energy =     31.595940099290
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.898494   0.256178    0.000000  -0.000673  -0.070140
+   2 h       0.000000  -1.933061  -1.984756   -0.000000   0.027075  -0.000880
+   3 c      -0.000000  -0.040554  -1.297651    0.000000   0.019137   0.045550
+   4 o       0.000000   0.131911   1.124350   -0.000000  -0.045540   0.025470
+
+ string: finished bead  16 energy=       -113.716366
+
+ string: running bead                    17
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000017.movecs
+  output vectors  = ./h2co_zts_par_dat_000017.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      14.0s
+
+
+ Starting SCF solution at      14.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.730689066290
+      One-electron energy =   -217.421402381624
+      Two-electron energy =     72.106866447768
+ Nuclear repulsion energy =     31.583846867567
+
+        Time for solution =      2.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.878187   0.419193    0.000000  -0.014465  -0.074148
+   2 h       0.000000  -1.933491  -1.984080    0.000000   0.032916  -0.001888
+   3 c      -0.000000  -0.041955  -1.331507   -0.000000   0.016825   0.043441
+   4 o       0.000000   0.140832   1.107567    0.000000  -0.035276   0.032596
+
+ string: finished bead  17 energy=       -113.730689
+
+ string: running bead                    18
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000018.movecs
+  output vectors  = ./h2co_zts_par_dat_000018.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      14.0s
+
+
+ Starting SCF solution at      14.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.744028609192
+      One-electron energy =   -217.373918278779
+      Two-electron energy =     72.072299614134
+ Nuclear repulsion energy =     31.557590055453
+
+        Time for solution =      1.4s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.873922   0.581572   -0.000000  -0.025772  -0.067464
+   2 h      -0.000000  -1.934036  -1.982100    0.000000   0.033767  -0.001845
+   3 c       0.000000  -0.034124  -1.363232    0.000000   0.011780   0.036001
+   4 o      -0.000000   0.138921   1.086292   -0.000000  -0.019775   0.033308
+
+ string: finished bead  18 energy=       -113.744029
+
+ string: running bead                    19
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000019.movecs
+  output vectors  = ./h2co_zts_par_dat_000019.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      14.1s
+
+
+ Starting SCF solution at      14.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.755661195450
+      One-electron energy =   -217.320817538513
+      Two-electron energy =     72.046886130712
+ Nuclear repulsion energy =     31.518270212352
+
+        Time for solution =      2.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.883508   0.734024   -0.000000  -0.026343  -0.058776
+   2 h      -0.000000  -1.934958  -1.980023   -0.000000   0.031273  -0.001358
+   3 c      -0.000000  -0.019929  -1.394433    0.000000   0.007397   0.029392
+   4 o       0.000000   0.131968   1.057550    0.000000  -0.012327   0.030741
+
+ string: finished bead  19 energy=       -113.755661
+
+ string: running bead                    20
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000020.movecs
+  output vectors  = ./h2co_zts_par_dat_000020.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      14.1s
+
+
+ Starting SCF solution at      14.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.765512330003
+      One-electron energy =   -217.256252743762
+      Two-electron energy =     72.020660356925
+ Nuclear repulsion energy =     31.470080056834
+
+        Time for solution =      2.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.892130   0.883640    0.000000  -0.022106  -0.048858
+   2 h       0.000000  -1.936668  -1.976611   -0.000000   0.027327  -0.000855
+   3 c      -0.000000  -0.003722  -1.424164    0.000000   0.003540   0.023601
+   4 o      -0.000000   0.126150   1.026827    0.000000  -0.008761   0.026111
+
+ string: finished bead  20 energy=       -113.765512
+
+ string: running bead                    21
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000021.movecs
+  output vectors  = ./h2co_zts_par_dat_000021.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      14.1s
+
+
+ Starting SCF solution at      14.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.773331793682
+      One-electron energy =   -217.132030633123
+      Two-electron energy =     71.968283771621
+ Nuclear repulsion energy =     31.390415067819
+
+        Time for solution =      1.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.893201   1.033080   -0.000000  -0.016642  -0.037770
+   2 h       0.000000  -1.938418  -1.973281    0.000000   0.022236  -0.000400
+   3 c      -0.000000   0.014896  -1.454511   -0.000000   0.000496   0.016909
+   4 o      -0.000000   0.123102   0.997062    0.000000  -0.006089   0.021261
+
+ string: finished bead  21 energy=       -113.773332
+
+ string: running bead                    22
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000022.movecs
+  output vectors  = ./h2co_zts_par_dat_000022.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      14.1s
+
+
+ Starting SCF solution at      14.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.778961648227
+      One-electron energy =   -216.944193411911
+      Two-electron energy =     71.887368099021
+ Nuclear repulsion energy =     31.277863664664
+
+        Time for solution =      1.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.890948   1.175454   -0.000000  -0.009926  -0.025827
+   2 h       0.000000  -1.939239  -1.971769    0.000000   0.015802   0.000040
+   3 c      -0.000000   0.038399  -1.489294    0.000000  -0.000809   0.009815
+   4 o      -0.000000   0.127114   0.964555    0.000000  -0.005067   0.015972
+
+ string: finished bead  22 energy=       -113.778962
+
+ string: running bead                    23
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000023.movecs
+  output vectors  = ./h2co_zts_par_dat_000023.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      14.0s
+
+
+ Starting SCF solution at      14.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.782369055320
+      One-electron energy =   -216.725423734957
+      Two-electron energy =     71.792754497200
+ Nuclear repulsion energy =     31.150300182437
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.873827   1.326906   -0.000000  -0.003153  -0.013031
+   2 h      -0.000000  -1.944696  -1.965104    0.000000   0.008059   0.000301
+   3 c      -0.000000   0.060336  -1.515234   -0.000000  -0.000417   0.003621
+   4 o       0.000000   0.128789   0.940911    0.000000  -0.004489   0.009108
+
+ string: finished bead  23 energy=       -113.782369
+
+ string: sum0,sum0_old=  0.24173989583822242       0.28883527324985858                         1 T   1.0000000000000000                         3
+ string: gmax,grms,xrms,xmax=  0.11198332193003080        2.8971962969863835E-002   8.5226396119814710E-002  0.60896037264811931     
+@zts     3   0.085226   0.608960   -113.8663312   -113.7044593   -113.7835161   -113.6993853   -113.7791251     18.2
+ string: Path Energy #                    3
+ string:                     1  -113.86633121957185     
+ string:                     2  -113.86417659073462     
+ string:                     3  -113.85938986543290     
+ string:                     4  -113.85399474432539     
+ string:                     5  -113.84535933960194     
+ string:                     6  -113.83362426082945     
+ string:                     7  -113.82137014836840     
+ string:                     8  -113.80590607188724     
+ string:                     9  -113.78642973039295     
+ string:                    10  -113.76399503432447     
+ string:                    11  -113.74043160088871     
+ string:                    12  -113.71929969684950     
+ string:                    13  -113.70445925044793     
+ string:                    14  -113.69938532706718     
+ string:                    15  -113.70441369161337     
+ string:                    16  -113.71636579590677     
+ string:                    17  -113.73068906629030     
+ string:                    18  -113.74402860919211     
+ string:                    19  -113.75566119544956     
+ string:                    20  -113.76551233000296     
+ string:                    21  -113.77333179368216     
+ string:                    22  -113.77896164822670     
+ string:                    23  -113.78236905532009     
+ string:                    24  -113.78351608545202     
+ string: iteration #                    4
+ string: Fixed Point step
+ string: <g|s>=   1.0017827801429567E-002
+ string: <s|s>=   1.5254096032713200E-002
+ string: running bead                     2
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = ./h2co_zts_par_dat_000002.movecs
+  output vectors  = ./h2co_zts_par_dat_000002.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      18.3s
+
+
+ Starting SCF solution at      18.3s
+
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -113.864675872499
+      One-electron energy =   -217.846069919002
+      Two-electron energy =     72.417914962696
+ Nuclear repulsion energy =     31.563479083807
+
+        Time for solution =      1.4s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.813304  -1.909446    0.000000   0.005533   0.011913
+   2 h      -0.000000  -1.801183  -2.050354    0.000000  -0.016472  -0.004381
+   3 c       0.000000  -0.007151  -0.952177   -0.000000   0.003462  -0.024502
+   4 o      -0.000000   0.000201   1.306569    0.000000   0.007476   0.016970
+
+ string: finished bead   2 energy=       -113.864676
+ string: running bead                     3
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000003.movecs
+  output vectors  = ./h2co_zts_par_dat_000003.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      18.3s
+
+
+ Starting SCF solution at      18.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.860343616498
+      One-electron energy =   -217.881301943959
+      Two-electron energy =     72.448626810260
+ Nuclear repulsion energy =     31.572331517201
+
+        Time for solution =      1.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.874985  -1.793793    0.000000   0.011596   0.022568
+   2 h       0.000000  -1.876967  -2.031384    0.000000  -0.034786  -0.006995
+   3 c      -0.000000  -0.007009  -0.952391    0.000000   0.010832  -0.021165
+   4 o      -0.000000   0.003088   1.299761   -0.000000   0.012358   0.005592
+
+ string: finished bead   3 energy=       -113.860344
+
+ string: running bead                     4
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000004.movecs
+  output vectors  = ./h2co_zts_par_dat_000004.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      18.3s
+
+
+ Starting SCF solution at      18.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.853773373925
+      One-electron energy =   -218.291584812977
+      Two-electron energy =     72.656806241083
+ Nuclear repulsion energy =     31.781005197969
+
+        Time for solution =      1.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.926749  -1.691021    0.000000   0.016401   0.033257
+   2 h       0.000000  -1.947309  -1.994279    0.000000  -0.047484  -0.005325
+   3 c      -0.000000  -0.006814  -0.952648   -0.000000   0.014517  -0.002651
+   4 o      -0.000000   0.007768   1.276049   -0.000000   0.016566  -0.025281
+
+ string: finished bead   4 energy=       -113.853773
+
+ string: running bead                     5
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000005.movecs
+  output vectors  = ./h2co_zts_par_dat_000005.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      18.3s
+
+
+ Starting SCF solution at      18.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.845438751466
+      One-electron energy =   -218.437032839948
+      Two-electron energy =     72.746711357702
+ Nuclear repulsion energy =     31.844882730780
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.976741  -1.553179    0.000000   0.017826   0.046260
+   2 h       0.000000  -1.987621  -1.940517    0.000000  -0.053055   0.000151
+   3 c      -0.000000  -0.006246  -0.953893   -0.000000   0.013116  -0.010150
+   4 o      -0.000000   0.008042   1.273471   -0.000000   0.022113  -0.036261
+
+ string: finished bead   5 energy=       -113.845439
+
+ string: running bead                     6
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000006.movecs
+  output vectors  = ./h2co_zts_par_dat_000006.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      18.3s
+
+
+ Starting SCF solution at      18.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.835008519408
+      One-electron energy =   -218.356056098975
+      Two-electron energy =     72.733665096553
+ Nuclear repulsion energy =     31.787382483015
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.023112  -1.396645    0.000000   0.016024   0.060890
+   2 h      -0.000000  -1.999648  -1.904922   -0.000000  -0.054045   0.006211
+   3 c       0.000000  -0.003226  -0.971149    0.000000   0.008157  -0.035423
+   4 o       0.000000   0.007952   1.271873   -0.000000   0.029863  -0.031678
+
+ string: finished bead   6 energy=       -113.835009
+
+ string: running bead                     7
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000007.movecs
+  output vectors  = ./h2co_zts_par_dat_000007.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      18.3s
+
+
+ Starting SCF solution at      18.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.820902984171
+      One-electron energy =   -218.273036882778
+      Two-electron energy =     72.719001004610
+ Nuclear repulsion energy =     31.733132893997
+
+        Time for solution =      2.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.055856  -1.215820    0.000000   0.010796   0.076687
+   2 h      -0.000000  -2.003596  -1.886649   -0.000000  -0.053840   0.010319
+   3 c       0.000000  -0.001397  -0.988380    0.000000   0.002812  -0.058322
+   4 o      -0.000000   0.007969   1.271724   -0.000000   0.040232  -0.028684
+
+ string: finished bead   7 energy=       -113.820903
+
+ string: running bead                     8
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000008.movecs
+  output vectors  = ./h2co_zts_par_dat_000008.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      18.3s
+
+
+ Starting SCF solution at      18.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.803033061941
+      One-electron energy =   -218.272811826755
+      Two-electron energy =     72.740101101188
+ Nuclear repulsion energy =     31.729677663626
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.073902  -1.023541   -0.000000   0.002888   0.091962
+   2 h       0.000000  -2.003886  -1.884192    0.000000  -0.053230   0.012552
+   3 c      -0.000000   0.001089  -1.006806   -0.000000  -0.001810  -0.071637
+   4 o       0.000000   0.009142   1.266021    0.000000   0.052152  -0.032877
+
+ string: finished bead   8 energy=       -113.803033
+
+ string: running bead                     9
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000009.movecs
+  output vectors  = ./h2co_zts_par_dat_000009.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      18.3s
+
+
+ Starting SCF solution at      18.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.781919933882
+      One-electron energy =   -218.274316959291
+      Two-electron energy =     72.756113319391
+ Nuclear repulsion energy =     31.736283706018
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.071605  -0.821681   -0.000000  -0.006094   0.104433
+   2 h       0.000000  -2.004370  -1.884329   -0.000000  -0.051148   0.013373
+   3 c      -0.000000  -0.001792  -1.020674    0.000000  -0.006767  -0.078412
+   4 o       0.000000   0.010483   1.265030   -0.000000   0.064008  -0.039394
+
+ string: finished bead   9 energy=       -113.781920
+
+ string: running bead                    10
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000010.movecs
+  output vectors  = ./h2co_zts_par_dat_000010.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      18.3s
+
+
+ Starting SCF solution at      18.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.758981228019
+      One-electron energy =   -218.202078493184
+      Two-electron energy =     72.728088375120
+ Nuclear repulsion energy =     31.715008890045
+
+        Time for solution =      2.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.055034  -0.625973   -0.000000  -0.012880   0.110493
+   2 h       0.000000  -2.004402  -1.884535    0.000000  -0.046638   0.013258
+   3 c      -0.000000  -0.009711  -1.035647    0.000000  -0.012696  -0.080108
+   4 o       0.000000   0.016225   1.266524   -0.000000   0.072214  -0.043643
+
+ string: finished bead  10 energy=       -113.758981
+
+ string: running bead                    11
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000011.movecs
+  output vectors  = ./h2co_zts_par_dat_000011.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      18.3s
+
+
+ Starting SCF solution at      18.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.736060758441
+      One-electron energy =   -218.054429943885
+      Two-electron energy =     72.651974449447
+ Nuclear repulsion energy =     31.666394735997
+
+        Time for solution =      1.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.028676  -0.436724   -0.000000  -0.015087   0.105581
+   2 h      -0.000000  -2.004480  -1.884598   -0.000000  -0.039235   0.012188
+   3 c       0.000000  -0.022916  -1.052412    0.000000  -0.017639  -0.074004
+   4 o       0.000000   0.022963   1.269507   -0.000000   0.071961  -0.043765
+
+ string: finished bead  11 energy=       -113.736061
+
+ string: running bead                    12
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000012.movecs
+  output vectors  = ./h2co_zts_par_dat_000012.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      18.3s
+
+
+ Starting SCF solution at      18.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.715995709720
+      One-electron energy =   -217.853497621232
+      Two-electron energy =     72.534226097707
+ Nuclear repulsion energy =     31.603275813806
+
+        Time for solution =      1.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.996078  -0.255552    0.000000  -0.011210   0.083868
+   2 h      -0.000000  -2.004702  -1.884639    0.000000  -0.028487   0.009745
+   3 c      -0.000000  -0.040342  -1.072110   -0.000000  -0.017866  -0.055974
+   4 o       0.000000   0.032349   1.271743    0.000000   0.057563  -0.037639
+
+ string: finished bead  12 energy=       -113.715996
+
+ string: running bead                    13
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000013.movecs
+  output vectors  = ./h2co_zts_par_dat_000013.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      18.3s
+
+
+ Starting SCF solution at      18.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.702769373251
+      One-electron energy =   -217.653246151919
+      Two-electron energy =     72.397219387434
+ Nuclear repulsion energy =     31.553257391234
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.963352  -0.089686    0.000000  -0.002147   0.042497
+   2 h      -0.000000  -2.004839  -1.884627    0.000000  -0.014825   0.005593
+   3 c      -0.000000  -0.058096  -1.097745    0.000000  -0.009607  -0.023856
+   4 o       0.000000   0.051294   1.267480   -0.000000   0.026579  -0.024235
+
+ string: finished bead  13 energy=       -113.702769
+
+ string: running bead                    14
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000014.movecs
+  output vectors  = ./h2co_zts_par_dat_000014.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      18.3s
+
+
+ Starting SCF solution at      18.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.699730938874
+      One-electron energy =   -217.473664283304
+      Two-electron energy =     72.255667189207
+ Nuclear repulsion energy =     31.518266155222
+
+        Time for solution =      1.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.934330   0.064177   -0.000000   0.007112  -0.009202
+   2 h      -0.000000  -2.004996  -1.884580    0.000000  -0.000217   0.000381
+   3 c      -0.000000  -0.074267  -1.128158    0.000000   0.005039   0.012814
+   4 o      -0.000000   0.077585   1.257280   -0.000000  -0.011935  -0.003992
+
+ string: finished bead  14 energy=       -113.699731
+
+ string: running bead                    15
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000015.movecs
+  output vectors  = ./h2co_zts_par_dat_000015.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      18.3s
+
+
+ Starting SCF solution at      18.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.706404250430
+      One-electron energy =   -217.369519902884
+      Two-electron energy =     72.151060808299
+ Nuclear repulsion energy =     31.512054844155
+
+        Time for solution =      2.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.919353   0.188951    0.000000   0.009074  -0.050853
+   2 h       0.000000  -2.005504  -1.884457    0.000000   0.012589  -0.004126
+   3 c      -0.000000  -0.084241  -1.170326    0.000000   0.017493   0.039121
+   4 o      -0.000000   0.121293   1.231527   -0.000000  -0.039157   0.015858
+
+ string: finished bead  15 energy=       -113.706404
+
+ string: running bead                    16
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000016.movecs
+  output vectors  = ./h2co_zts_par_dat_000016.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      18.3s
+
+
+ Starting SCF solution at      18.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.719032446655
+      One-electron energy =   -217.351727459237
+      Two-electron energy =     72.099028408379
+ Nuclear repulsion energy =     31.533666604203
+
+        Time for solution =      2.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.907973   0.320423    0.000000   0.000815  -0.071480
+   2 h       0.000000  -2.005533  -1.884621   -0.000000   0.022105  -0.007112
+   3 c      -0.000000  -0.090348  -1.210872    0.000000   0.022000   0.050166
+   4 o       0.000000   0.158832   1.204308   -0.000000  -0.044921   0.028426
+
+ string: finished bead  16 energy=       -113.719032
+
+ string: running bead                    17
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000017.movecs
+  output vectors  = ./h2co_zts_par_dat_000017.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      18.3s
+
+
+ Starting SCF solution at      18.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.733250901028
+      One-electron energy =   -217.384589449678
+      Two-electron energy =     72.086258709668
+ Nuclear repulsion energy =     31.565079838982
+
+        Time for solution =      1.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.899781   0.466003    0.000000  -0.016298  -0.072080
+   2 h       0.000000  -2.005773  -1.884346    0.000000   0.027721  -0.008505
+   3 c       0.000000  -0.091668  -1.247777   -0.000000   0.018674   0.048937
+   4 o      -0.000000   0.182277   1.178355    0.000000  -0.030097   0.031647
+
+ string: finished bead  17 energy=       -113.733251
+
+ string: running bead                    18
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000018.movecs
+  output vectors  = ./h2co_zts_par_dat_000018.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      18.3s
+
+
+ Starting SCF solution at      18.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.746299463806
+      One-electron energy =   -217.390823321845
+      Two-electron energy =     72.077310336448
+ Nuclear repulsion energy =     31.567213521592
+
+        Time for solution =      1.4s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.900513   0.627030   -0.000000  -0.030185  -0.063445
+   2 h      -0.000000  -2.006177  -1.880346    0.000000   0.028363  -0.008495
+   3 c       0.000000  -0.084131  -1.278093    0.000000   0.012929   0.042196
+   4 o      -0.000000   0.183683   1.155973   -0.000000  -0.011108   0.029744
+
+ string: finished bead  18 energy=       -113.746299
+
+ string: running bead                    19
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000019.movecs
+  output vectors  = ./h2co_zts_par_dat_000019.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      18.3s
+
+
+ Starting SCF solution at      18.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.757429219332
+      One-electron energy =   -217.338476420149
+      Two-electron energy =     72.052701174107
+ Nuclear repulsion energy =     31.528346026709
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.914642   0.771148    0.000000  -0.031060  -0.054693
+   2 h       0.000000  -2.006374  -1.879768   -0.000000   0.025354  -0.007583
+   3 c      -0.000000  -0.067628  -1.315015   -0.000000   0.008985   0.035273
+   4 o       0.000000   0.177066   1.122575    0.000000  -0.003279   0.027004
+
+ string: finished bead  19 energy=       -113.757429
+
+ string: running bead                    20
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000020.movecs
+  output vectors  = ./h2co_zts_par_dat_000020.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      18.3s
+
+
+ Starting SCF solution at      18.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.766721094773
+      One-electron energy =   -217.259543198372
+      Two-electron energy =     72.020121668359
+ Nuclear repulsion energy =     31.472700435241
+
+        Time for solution =      1.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.927166   0.911579    0.000000  -0.026040  -0.045523
+   2 h       0.000000  -2.009576  -1.872189   -0.000000   0.021194  -0.006334
+   3 c      -0.000000  -0.051055  -1.348498    0.000000   0.005913   0.028809
+   4 o      -0.000000   0.170082   1.090078    0.000000  -0.001068   0.023048
+
+ string: finished bead  20 energy=       -113.766721
+
+ string: running bead                    21
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000021.movecs
+  output vectors  = ./h2co_zts_par_dat_000021.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      18.3s
+
+
+ Starting SCF solution at      18.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.774039846516
+      One-electron energy =   -217.148996116938
+      Two-electron energy =     71.974394525210
+ Nuclear repulsion energy =     31.400561745212
+
+        Time for solution =      1.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.932450   1.056448   -0.000000  -0.020011  -0.035291
+   2 h       0.000000  -2.020037  -1.847409    0.000000   0.016599  -0.004961
+   3 c      -0.000000  -0.039729  -1.371414   -0.000000   0.003225   0.022036
+   4 o      -0.000000   0.165983   1.067866   -0.000000   0.000187   0.018216
+
+ string: finished bead  21 energy=       -113.774040
+
+ string: running bead                    22
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000022.movecs
+  output vectors  = ./h2co_zts_par_dat_000022.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      18.3s
+
+
+ Starting SCF solution at      18.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.779295750028
+      One-electron energy =   -216.989486628051
+      Two-electron energy =     71.907037810463
+ Nuclear repulsion energy =     31.303153067560
+
+        Time for solution =      2.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.930153   1.203489   -0.000000  -0.013017  -0.024236
+   2 h       0.000000  -2.034343  -1.813030    0.000000   0.011621  -0.003361
+   3 c      -0.000000  -0.031053  -1.389279   -0.000000   0.001239   0.014704
+   4 o      -0.000000   0.163708   1.052084    0.000000   0.000158   0.012893
+
+ string: finished bead  22 energy=       -113.779296
+
+ string: running bead                    23
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000023.movecs
+  output vectors  = ./h2co_zts_par_dat_000023.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      18.3s
+
+
+ Starting SCF solution at      18.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.782462727567
+      One-electron energy =   -216.775227739147
+      Two-electron energy =     71.815048652911
+ Nuclear repulsion energy =     31.177716358670
+
+        Time for solution =      1.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.918753   1.351172   -0.000000  -0.005745  -0.012398
+   2 h      -0.000000  -2.048921  -1.779356    0.000000   0.006076  -0.001614
+   3 c      -0.000000  -0.021783  -1.407931   -0.000000   0.000229   0.006882
+   4 o       0.000000   0.162548   1.037669   -0.000000  -0.000560   0.007131
+
+ string: finished bead  23 energy=       -113.782463
+
+ string: sum0,sum0_old=  0.21570356644881769       0.24173989583822242                         1 T   1.0000000000000000                         4
+ string: gmax,grms,xrms,xmax=  0.11049329496708937        2.7367329369819275E-002   8.6158017741784554E-002  0.50164872098184832     
+@zts     4   0.086158   0.501649   -113.8663312   -113.7027694   -113.7835161   -113.6997309   -113.7788924     22.2
+ string: Path Energy #                    4
+ string:                     1  -113.86633121957185     
+ string:                     2  -113.86467587249867     
+ string:                     3  -113.86034361649780     
+ string:                     4  -113.85377337392475     
+ string:                     5  -113.84543875146588     
+ string:                     6  -113.83500851940798     
+ string:                     7  -113.82090298417074     
+ string:                     8  -113.80303306194078     
+ string:                     9  -113.78191993388204     
+ string:                    10  -113.75898122801874     
+ string:                    11  -113.73606075844124     
+ string:                    12  -113.71599570971992     
+ string:                    13  -113.70276937325083     
+ string:                    14  -113.69973093887450     
+ string:                    15  -113.70640425042998     
+ string:                    16  -113.71903244665529     
+ string:                    17  -113.73325090102801     
+ string:                    18  -113.74629946380584     
+ string:                    19  -113.75742921933198     
+ string:                    20  -113.76672109477255     
+ string:                    21  -113.77403984651552     
+ string:                    22  -113.77929575002798     
+ string:                    23  -113.78246272756698     
+ string:                    24  -113.78351608545202     
+ string: iteration #                    5
+ string: Fixed Point step
+ string: <g|s>=   1.0062216214088928E-002
+ string: <s|s>=  0.12945232923886399     
+ string: running bead                     2
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = ./h2co_zts_par_dat_000002.movecs
+  output vectors  = ./h2co_zts_par_dat_000002.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      22.2s
+
+
+ Starting SCF solution at      22.2s
+
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -113.864053881747
+      One-electron energy =   -218.973211489755
+      Two-electron energy =     72.942874682243
+ Nuclear repulsion energy =     32.166282925765
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.819560  -1.932724   -0.000000   0.009569   0.010371
+   2 h      -0.000000  -1.777583  -2.047452    0.000000  -0.011618  -0.004537
+   3 c       0.000000  -0.000277  -0.931503   -0.000000  -0.007614   0.043532
+   4 o      -0.000000   0.046526   1.265983    0.000000   0.009663  -0.049365
+
+ string: finished bead   2 energy=       -113.864054
+ string: running bead                     3
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000003.movecs
+  output vectors  = ./h2co_zts_par_dat_000003.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      22.3s
+
+
+ Starting SCF solution at      22.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.860509387236
+      One-electron energy =   -218.549258856174
+      Two-electron energy =     72.759438190623
+ Nuclear repulsion energy =     31.929311278315
+
+        Time for solution =      2.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.898688  -1.803184    0.000000   0.017083   0.022301
+   2 h       0.000000  -1.823307  -2.063290    0.000000  -0.025555  -0.007115
+   3 c      -0.000000  -0.001736  -0.951381   -0.000000  -0.009540   0.016512
+   4 o      -0.000000   0.046836   1.265997   -0.000000   0.018012  -0.031697
+
+ string: finished bead   3 energy=       -113.860509
+
+ string: running bead                     4
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000004.movecs
+  output vectors  = ./h2co_zts_par_dat_000004.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      22.3s
+
+
+ Starting SCF solution at      22.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.854243671890
+      One-electron energy =   -217.674529411028
+      Two-electron energy =     72.367284554560
+ Nuclear repulsion energy =     31.453001184578
+
+        Time for solution =      1.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.959046  -1.704302   -0.000000   0.020911   0.033494
+   2 h      -0.000000  -1.879887  -2.068944    0.000000  -0.038396  -0.007015
+   3 c       0.000000   0.001203  -0.998063    0.000000  -0.005887  -0.037271
+   4 o       0.000000   0.046930   1.265930   -0.000000   0.023372   0.010792
+
+ string: finished bead   4 energy=       -113.854244
+
+ string: running bead                     5
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000005.movecs
+  output vectors  = ./h2co_zts_par_dat_000005.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      22.3s
+
+
+ Starting SCF solution at      22.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.845258590912
+      One-electron energy =   -217.340731142794
+      Two-electron energy =     72.231544832322
+ Nuclear repulsion energy =     31.263927719560
+
+        Time for solution =      1.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.005970  -1.581752    0.000000   0.019061   0.046413
+   2 h       0.000000  -1.927883  -2.036536    0.000000  -0.048306  -0.003679
+   3 c      -0.000000   0.011573  -1.021861   -0.000000   0.002050  -0.066969
+   4 o      -0.000000   0.046957   1.265756    0.000000   0.027195   0.024234
+
+ string: finished bead   5 energy=       -113.845259
+
+ string: running bead                     6
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000006.movecs
+  output vectors  = ./h2co_zts_par_dat_000006.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      22.3s
+
+
+ Starting SCF solution at      22.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.836270512180
+      One-electron energy =   -217.890297735456
+      Two-electron energy =     72.511063526994
+ Nuclear repulsion energy =     31.542963696283
+
+        Time for solution =      1.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.035514  -1.453550    0.000000   0.015194   0.060487
+   2 h      -0.000000  -1.959109  -1.988634   -0.000000  -0.051750   0.002359
+   3 c       0.000000   0.014170  -1.027299    0.000000   0.003852  -0.057520
+   4 o      -0.000000   0.046397   1.240534   -0.000000   0.032704  -0.005326
+
+ string: finished bead   6 energy=       -113.836271
+
+ string: running bead                     7
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000007.movecs
+  output vectors  = ./h2co_zts_par_dat_000007.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      22.3s
+
+
+ Starting SCF solution at      22.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.823898481435
+      One-electron energy =   -218.486394654678
+      Two-electron energy =     72.813108060180
+ Nuclear repulsion energy =     31.849388113063
+
+        Time for solution =      1.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.063952  -1.303983    0.000000   0.008312   0.076394
+   2 h      -0.000000  -1.959951  -1.987514   -0.000000  -0.051424   0.007484
+   3 c       0.000000   0.017993  -1.050686    0.000000   0.000985  -0.045806
+   4 o      -0.000000   0.035750   1.198445   -0.000000   0.042127  -0.038072
+
+ string: finished bead   7 energy=       -113.823898
+
+ string: running bead                     8
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000008.movecs
+  output vectors  = ./h2co_zts_par_dat_000008.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      22.3s
+
+
+ Starting SCF solution at      22.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.807526133325
+      One-electron energy =   -218.767889963848
+      Two-electron energy =     72.966664222433
+ Nuclear repulsion energy =     31.993699608090
+
+        Time for solution =      1.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.079645  -1.135999   -0.000000  -0.000765   0.091731
+   2 h       0.000000  -1.960224  -1.986148    0.000000  -0.050391   0.011367
+   3 c      -0.000000   0.020882  -1.075107   -0.000000  -0.002138  -0.047390
+   4 o       0.000000   0.031197   1.172841    0.000000   0.053295  -0.055708
+
+ string: finished bead   8 energy=       -113.807526
+
+ string: running bead                     9
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000009.movecs
+  output vectors  = ./h2co_zts_par_dat_000009.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      22.2s
+
+
+ Starting SCF solution at      22.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.787361037222
+      One-electron energy =   -218.821626374326
+      Two-electron energy =     73.009062753997
+ Nuclear repulsion energy =     32.025202583108
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.078052  -0.950599   -0.000000  -0.011228   0.104752
+   2 h       0.000000  -1.960253  -1.985152   -0.000000  -0.048084   0.013671
+   3 c      -0.000000   0.020210  -1.097781    0.000000  -0.005650  -0.055642
+   4 o       0.000000   0.031302   1.161637   -0.000000   0.064962  -0.062781
+
+ string: finished bead   9 energy=       -113.787361
+
+ string: running bead                    10
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000010.movecs
+  output vectors  = ./h2co_zts_par_dat_000010.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      22.2s
+
+
+ Starting SCF solution at      22.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.764387981752
+      One-electron energy =   -218.710285741061
+      Two-electron energy =     72.965232699623
+ Nuclear repulsion energy =     31.980665059686
+
+        Time for solution =      1.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.060250  -0.757171   -0.000000  -0.019624   0.112027
+   2 h       0.000000  -1.960788  -1.984775    0.000000  -0.043442   0.014639
+   3 c      -0.000000   0.012622  -1.119398    0.000000  -0.010966  -0.063461
+   4 o       0.000000   0.032681   1.159996   -0.000000   0.074031  -0.063205
+
+ string: finished bead  10 energy=       -113.764388
+
+ string: running bead                    11
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000011.movecs
+  output vectors  = ./h2co_zts_par_dat_000011.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      22.3s
+
+
+ Starting SCF solution at      22.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.740859847999
+      One-electron energy =   -218.501272427276
+      Two-electron energy =     72.862859721472
+ Nuclear repulsion energy =     31.897552857805
+
+        Time for solution =      1.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.033218  -0.569359   -0.000000  -0.022969   0.108968
+   2 h      -0.000000  -1.960940  -1.984955   -0.000000  -0.035942   0.014545
+   3 c       0.000000   0.000502  -1.143126    0.000000  -0.016514  -0.064171
+   4 o       0.000000   0.036658   1.160464   -0.000000   0.075424  -0.059342
+
+ string: finished bead  11 energy=       -113.740860
+
+ string: running bead                    12
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000012.movecs
+  output vectors  = ./h2co_zts_par_dat_000012.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      22.3s
+
+
+ Starting SCF solution at      22.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.719644619656
+      One-electron energy =   -218.235801605936
+      Two-electron energy =     72.717603967519
+ Nuclear repulsion energy =     31.798553018761
+
+        Time for solution =      1.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.000114  -0.387514    0.000000  -0.019712   0.089975
+   2 h      -0.000000  -1.961107  -1.985149    0.000000  -0.025214   0.013008
+   3 c      -0.000000  -0.015701  -1.167869   -0.000000  -0.018563  -0.052757
+   4 o       0.000000   0.042581   1.161900    0.000000   0.063488  -0.050226
+
+ string: finished bead  12 energy=       -113.719645
+
+ string: running bead                    13
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000013.movecs
+  output vectors  = ./h2co_zts_par_dat_000013.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      22.3s
+
+
+ Starting SCF solution at      22.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.704572579413
+      One-electron energy =   -217.971400310649
+      Two-electron energy =     72.553281200034
+ Nuclear repulsion energy =     31.713546531203
+
+        Time for solution =      1.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.962739  -0.210987    0.000000  -0.010684   0.051102
+   2 h      -0.000000  -1.961203  -1.985276    0.000000  -0.011558   0.009660
+   3 c      -0.000000  -0.033752  -1.193401    0.000000  -0.012489  -0.026058
+   4 o       0.000000   0.051004   1.162058   -0.000000   0.034731  -0.034704
+
+ string: finished bead  13 energy=       -113.704573
+
+ string: running bead                    14
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000014.movecs
+  output vectors  = ./h2co_zts_par_dat_000014.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      22.2s
+
+
+ Starting SCF solution at      22.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.699428220699
+      One-electron energy =   -217.727116985360
+      Two-electron energy =     72.382348827401
+ Nuclear repulsion energy =     31.645339937259
+
+        Time for solution =      1.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.927008  -0.045286    0.000000  -0.000022  -0.000847
+   2 h       0.000000  -1.961348  -1.985401    0.000000   0.003585   0.005048
+   3 c      -0.000000  -0.050783  -1.223078    0.000000   0.000645   0.008217
+   4 o      -0.000000   0.066472   1.157165   -0.000000  -0.004208  -0.012418
+
+ string: finished bead  14 energy=       -113.699428
+
+ string: running bead                    15
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000015.movecs
+  output vectors  = ./h2co_zts_par_dat_000015.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      22.2s
+
+
+ Starting SCF solution at      22.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.704560417320
+      One-electron energy =   -217.568489811414
+      Two-electron energy =     72.250874328644
+ Nuclear repulsion energy =     31.613055065449
+
+        Time for solution =      1.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.903926   0.096456    0.000000   0.004650  -0.045632
+   2 h       0.000000  -1.961743  -1.985203   -0.000000   0.016967   0.000860
+   3 c      -0.000000  -0.061167  -1.262139   -0.000000   0.013319   0.035392
+   4 o      -0.000000   0.096668   1.138680    0.000000  -0.034936   0.009380
+
+ string: finished bead  15 energy=       -113.704560
+
+ string: running bead                    16
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000016.movecs
+  output vectors  = ./h2co_zts_par_dat_000016.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      22.3s
+
+
+ Starting SCF solution at      22.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.716536425198
+      One-electron energy =   -217.480572481114
+      Two-electron energy =     72.164060633299
+ Nuclear repulsion energy =     31.599975422617
+
+        Time for solution =      2.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.885591   0.240199    0.000000  -0.000627  -0.070087
+   2 h       0.000000  -1.961920  -1.985058   -0.000000   0.027179  -0.001853
+   3 c      -0.000000  -0.067430  -1.301776    0.000000   0.018509   0.046764
+   4 o       0.000000   0.124085   1.117431   -0.000000  -0.045061   0.025176
+
+ string: finished bead  16 energy=       -113.716536
+
+ string: running bead                    17
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000017.movecs
+  output vectors  = ./h2co_zts_par_dat_000017.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      22.2s
+
+
+ Starting SCF solution at      22.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.730750361592
+      One-electron energy =   -217.433160598368
+      Two-electron energy =     72.112757665818
+ Nuclear repulsion energy =     31.589652570957
+
+        Time for solution =      2.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.870624   0.395901    0.000000  -0.014382  -0.073813
+   2 h       0.000000  -1.962107  -1.984756    0.000000   0.033239  -0.002927
+   3 c       0.000000  -0.068614  -1.338024   -0.000000   0.015847   0.044585
+   4 o      -0.000000   0.137927   1.097439    0.000000  -0.034704   0.032155
+
+ string: finished bead  17 energy=       -113.730750
+
+ string: running bead                    18
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000018.movecs
+  output vectors  = ./h2co_zts_par_dat_000018.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      22.3s
+
+
+ Starting SCF solution at      22.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.744122363245
+      One-electron energy =   -217.356529740550
+      Two-electron energy =     72.064876703613
+ Nuclear repulsion energy =     31.547530673691
+
+        Time for solution =      1.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.869306   0.562008   -0.000000  -0.024919  -0.067120
+   2 h      -0.000000  -1.963996  -1.975145    0.000000   0.033976  -0.002786
+   3 c       0.000000  -0.061106  -1.365615    0.000000   0.010904   0.036185
+   4 o      -0.000000   0.136648   1.081835   -0.000000  -0.019961   0.033720
+
+ string: finished bead  18 energy=       -113.744122
+
+ string: running bead                    19
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000019.movecs
+  output vectors  = ./h2co_zts_par_dat_000019.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      22.3s
+
+
+ Starting SCF solution at      22.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.755699427324
+      One-electron energy =   -217.261883007116
+      Two-electron energy =     72.020392782972
+ Nuclear repulsion energy =     31.485790796820
+
+        Time for solution =      1.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.884237   0.708934   -0.000000  -0.024049  -0.058673
+   2 h      -0.000000  -1.965629  -1.970612   -0.000000   0.031046  -0.002082
+   3 c       0.000000  -0.045322  -1.400086    0.000000   0.007304   0.028475
+   4 o       0.000000   0.131725   1.052021    0.000000  -0.014301   0.032280
+
+ string: finished bead  19 energy=       -113.755699
+
+ string: running bead                    20
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000020.movecs
+  output vectors  = ./h2co_zts_par_dat_000020.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      22.2s
+
+
+ Starting SCF solution at      22.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.765536139399
+      One-electron energy =   -217.190051984942
+      Two-electron energy =     71.990726955814
+ Nuclear repulsion energy =     31.433788889729
+
+        Time for solution =      1.4s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.895784   0.857984    0.000000  -0.019478  -0.048703
+   2 h       0.000000  -1.969750  -1.961023   -0.000000   0.027038  -0.001425
+   3 c      -0.000000  -0.030542  -1.428097    0.000000   0.003764   0.022446
+   4 o       0.000000   0.126729   1.023566    0.000000  -0.011324   0.027683
+
+ string: finished bead  20 energy=       -113.765536
+
+ string: running bead                    21
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000021.movecs
+  output vectors  = ./h2co_zts_par_dat_000021.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      22.3s
+
+
+ Starting SCF solution at      22.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.773369869421
+      One-electron energy =   -217.075208016281
+      Two-electron energy =     71.942625664256
+ Nuclear repulsion energy =     31.359212482604
+
+        Time for solution =      2.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.899531   1.014545   -0.000000  -0.014327  -0.037383
+   2 h       0.000000  -1.982789  -1.934083    0.000000   0.022054  -0.000958
+   3 c      -0.000000  -0.021584  -1.443879   -0.000000   0.000691   0.015966
+   4 o      -0.000000   0.124556   1.007623    0.000000  -0.008417   0.022376
+
+ string: finished bead  21 energy=       -113.773370
+
+ string: running bead                    22
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000022.movecs
+  output vectors  = ./h2co_zts_par_dat_000022.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      22.3s
+
+
+ Starting SCF solution at      22.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.779005313505
+      One-electron energy =   -216.886082662407
+      Two-electron energy =     71.860923656502
+ Nuclear repulsion energy =     31.246153692400
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.894710   1.170638   -0.000000  -0.008085  -0.025288
+   2 h       0.000000  -1.998271  -1.906738    0.000000   0.015626  -0.000481
+   3 c      -0.000000  -0.011702  -1.460283   -0.000000  -0.000735   0.008706
+   4 o      -0.000000   0.123436   0.993653    0.000000  -0.006806   0.017063
+
+ string: finished bead  22 energy=       -113.779005
+
+ string: running bead                    23
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000023.movecs
+  output vectors  = ./h2co_zts_par_dat_000023.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      22.3s
+
+
+ Starting SCF solution at      22.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.782394162973
+      One-electron energy =   -216.659480948310
+      Two-electron energy =     71.762422962422
+ Nuclear repulsion energy =     31.114663822915
+
+        Time for solution =      1.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.880115   1.328049   -0.000000  -0.001668  -0.012496
+   2 h      -0.000000  -2.017614  -1.878441    0.000000   0.007648  -0.000133
+   3 c      -0.000000  -0.001739  -1.474236   -0.000000  -0.000209   0.002218
+   4 o       0.000000   0.123592   0.982439   -0.000000  -0.005770   0.010410
+
+ string: finished bead  23 energy=       -113.782394
+
+ string: sum0,sum0_old=  0.22769272804292084       0.21570356644881769                         1 F  0.50000000000000000                         5
+ string: s=g
+ string: running bead                     2
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = ./h2co_zts_par_dat_000002.movecs
+  output vectors  = ./h2co_zts_par_dat_000002.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      26.3s
+
+
+ Starting SCF solution at      26.3s
+
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -113.863191904969
+      One-electron energy =   -217.129968215880
+      Two-electron energy =     72.082469040942
+ Nuclear repulsion energy =     31.184307269969
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.788125  -1.955825   -0.000000   0.001637   0.012347
+   2 h      -0.000000  -1.811344  -2.057528    0.000000  -0.013650  -0.002071
+   3 c       0.000000  -0.013954  -0.994915   -0.000000   0.005975  -0.066714
+   4 o      -0.000000   0.001076   1.307043   -0.000000   0.006038   0.056438
+
+ string: finished bead   2 energy=       -113.863192
+ string: running bead                     3
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000003.movecs
+  output vectors  = ./h2co_zts_par_dat_000003.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      26.3s
+
+
+ Starting SCF solution at      26.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.860599033362
+      One-electron energy =   -217.501417994292
+      Two-electron energy =     72.270141894336
+ Nuclear repulsion energy =     31.370677066593
+
+        Time for solution =      1.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.843105  -1.865101    0.000000   0.008438   0.021659
+   2 h       0.000000  -1.891075  -2.035749    0.000000  -0.032658  -0.004940
+   3 c      -0.000000  -0.013844  -0.995009    0.000000   0.013821  -0.045359
+   4 o      -0.000000   0.014589   1.280590   -0.000000   0.010399   0.028640
+
+ string: finished bead   3 energy=       -113.860599
+
+ string: running bead                     4
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000004.movecs
+  output vectors  = ./h2co_zts_par_dat_000004.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      26.3s
+
+
+ Starting SCF solution at      26.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.855020996255
+      One-electron energy =   -218.765328734461
+      Two-electron energy =     72.874280929026
+ Nuclear repulsion energy =     32.036026809180
+
+        Time for solution =      1.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.891452  -1.805192    0.000000   0.015771   0.030286
+   2 h       0.000000  -1.958746  -2.013487    0.000000  -0.044701  -0.003706
+   3 c      -0.000000  -0.013764  -0.995172   -0.000000   0.015355   0.025271
+   4 o      -0.000000   0.029520   1.208811   -0.000000   0.013575  -0.051851
+
+ string: finished bead   4 energy=       -113.855021
+
+ string: running bead                     5
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000005.movecs
+  output vectors  = ./h2co_zts_par_dat_000005.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      26.3s
+
+
+ Starting SCF solution at      26.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.846360968047
+      One-electron energy =   -219.250259939203
+      Two-electron energy =     73.121725325053
+ Nuclear repulsion energy =     32.282173646103
+
+        Time for solution =      1.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.952560  -1.672832    0.000000   0.019703   0.043009
+   2 h      -0.000000  -1.989519  -1.972484   -0.000000  -0.049063   0.001849
+   3 c      -0.000000  -0.013809  -0.995430    0.000000   0.009780   0.040376
+   4 o      -0.000000   0.027923   1.189032   -0.000000   0.019580  -0.085234
+
+ string: finished bead   5 energy=       -113.846361
+
+ string: running bead                     6
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000006.movecs
+  output vectors  = ./h2co_zts_par_dat_000006.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      26.3s
+
+
+ Starting SCF solution at      26.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.837584277663
+      One-electron energy =   -218.719767625987
+      Two-electron energy =     72.900157202968
+ Nuclear repulsion energy =     31.982026145356
+
+        Time for solution =      1.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.010322  -1.520918    0.000000   0.018396   0.058133
+   2 h      -0.000000  -1.995094  -1.956005   -0.000000  -0.050056   0.007842
+   3 c       0.000000  -0.007951  -1.035672    0.000000   0.003435  -0.015069
+   4 o       0.000000   0.028028   1.188244    0.000000   0.028225  -0.050905
+
+ string: finished bead   6 energy=       -113.837584
+
+ string: running bead                     7
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000007.movecs
+  output vectors  = ./h2co_zts_par_dat_000007.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      26.3s
+
+
+ Starting SCF solution at      26.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.823725943809
+      One-electron energy =   -218.243303290231
+      Two-electron energy =     72.702108534648
+ Nuclear repulsion energy =     31.717468811775
+
+        Time for solution =      1.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.052260  -1.345468    0.000000   0.013213   0.074077
+   2 h      -0.000000  -1.996399  -1.955539   -0.000000  -0.050679   0.011583
+   3 c       0.000000  -0.001757  -1.073841    0.000000  -0.001086  -0.060361
+   4 o      -0.000000   0.028138   1.188030   -0.000000   0.038552  -0.025300
+
+ string: finished bead   7 energy=       -113.823726
+
+ string: running bead                     8
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000008.movecs
+  output vectors  = ./h2co_zts_par_dat_000008.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      26.3s
+
+
+ Starting SCF solution at      26.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.805786224162
+      One-electron energy =   -218.110078202322
+      Two-electron energy =     72.661273931545
+ Nuclear repulsion energy =     31.643018046615
+
+        Time for solution =      1.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.075139  -1.146890   -0.000000   0.005438   0.089654
+   2 h      -0.000000  -1.997134  -1.956049    0.000000  -0.050857   0.013365
+   3 c      -0.000000   0.002112  -1.093442   -0.000000  -0.004970  -0.080172
+   4 o       0.000000   0.028261   1.188021    0.000000   0.050389  -0.022847
+
+ string: finished bead   8 energy=       -113.805786
+
+ string: running bead                     9
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000009.movecs
+  output vectors  = ./h2co_zts_par_dat_000009.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      26.3s
+
+
+ Starting SCF solution at      26.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.784739060386
+      One-electron energy =   -218.093076070474
+      Two-electron energy =     72.669308163434
+ Nuclear repulsion energy =     31.639028846654
+
+        Time for solution =      1.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.078638  -0.940733   -0.000000  -0.003245   0.102669
+   2 h       0.000000  -1.997300  -1.956138   -0.000000  -0.049430   0.013922
+   3 c      -0.000000   0.001580  -1.105370    0.000000  -0.009660  -0.087622
+   4 o       0.000000   0.030941   1.189499   -0.000000   0.062335  -0.028969
+
+ string: finished bead   9 energy=       -113.784739
+
+ string: running bead                    10
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000010.movecs
+  output vectors  = ./h2co_zts_par_dat_000010.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      26.3s
+
+
+ Starting SCF solution at      26.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.761670117293
+      One-electron energy =   -218.036076570206
+      Two-electron energy =     72.649746853503
+ Nuclear repulsion energy =     31.624659599410
+
+        Time for solution =      2.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.065864  -0.738698   -0.000000  -0.010314   0.109672
+   2 h       0.000000  -1.997744  -1.956660    0.000000  -0.045692   0.013651
+   3 c      -0.000000  -0.004598  -1.117968    0.000000  -0.015023  -0.088770
+   4 o       0.000000   0.034909   1.192214   -0.000000   0.071028  -0.034553
+
+ string: finished bead  10 energy=       -113.761670
+
+ string: running bead                    11
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000011.movecs
+  output vectors  = ./h2co_zts_par_dat_000011.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      26.3s
+
+
+ Starting SCF solution at      26.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.738381553709
+      One-electron energy =   -217.899061899380
+      Two-electron energy =     72.580235410794
+ Nuclear repulsion energy =     31.580444934877
+
+        Time for solution =      1.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.041839  -0.543170   -0.000000  -0.013368   0.106075
+   2 h       0.000000  -1.997827  -1.956776   -0.000000  -0.039106   0.012456
+   3 c      -0.000000  -0.015682  -1.132472    0.000000  -0.019306  -0.082696
+   4 o       0.000000   0.040341   1.196799    0.000000   0.071781  -0.035836
+
+ string: finished bead  11 energy=       -113.738382
+
+ string: running bead                    12
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000012.movecs
+  output vectors  = ./h2co_zts_par_dat_000012.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      26.3s
+
+
+ Starting SCF solution at      26.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.717699935335
+      One-electron energy =   -217.705811292043
+      Two-electron energy =     72.467846047206
+ Nuclear repulsion energy =     31.520265309502
+
+        Time for solution =      1.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.009952  -0.355566    0.000000  -0.010636   0.086033
+   2 h      -0.000000  -1.998005  -1.957080    0.000000  -0.029243   0.009910
+   3 c      -0.000000  -0.031250  -1.149749   -0.000000  -0.019044  -0.065028
+   4 o       0.000000   0.047753   1.201071    0.000000   0.058923  -0.030915
+
+ string: finished bead  12 energy=       -113.717700
+
+ string: running bead                    13
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000013.movecs
+  output vectors  = ./h2co_zts_par_dat_000013.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      26.3s
+
+
+ Starting SCF solution at      26.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.703567916893
+      One-electron energy =   -217.491874559162
+      Two-electron energy =     72.326004748505
+ Nuclear repulsion energy =     31.462301893764
+
+        Time for solution =      1.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.976037  -0.179292    0.000000  -0.002151   0.045947
+   2 h      -0.000000  -1.998097  -1.957046    0.000000  -0.016299   0.005668
+   3 c      -0.000000  -0.048460  -1.171434    0.000000  -0.010762  -0.033641
+   4 o       0.000000   0.061767   1.201542   -0.000000   0.029211  -0.017974
+
+ string: finished bead  13 energy=       -113.703568
+
+ string: running bead                    14
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000014.movecs
+  output vectors  = ./h2co_zts_par_dat_000014.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      26.3s
+
+
+ Starting SCF solution at      26.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.699626535933
+      One-electron energy =   -217.301075745315
+      Two-electron energy =     72.179270270987
+ Nuclear repulsion energy =     31.422178938395
+
+        Time for solution =      2.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.946580  -0.021069   -0.000000   0.007179  -0.006026
+   2 h      -0.000000  -1.998172  -1.957024    0.000000  -0.001881   0.000315
+   3 c      -0.000000  -0.064206  -1.200779    0.000000   0.004027   0.003762
+   4 o      -0.000000   0.087865   1.193103   -0.000000  -0.009324   0.001949
+
+ string: finished bead  14 energy=       -113.699627
+
+ string: running bead                    15
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000015.movecs
+  output vectors  = ./h2co_zts_par_dat_000015.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      26.3s
+
+
+ Starting SCF solution at      26.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.705812011918
+      One-electron energy =   -217.195309996831
+      Two-electron energy =     72.072703820905
+ Nuclear repulsion energy =     31.416794164009
+
+        Time for solution =      1.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.928272   0.114980    0.000000   0.009898  -0.049192
+   2 h       0.000000  -1.998303  -1.957003   -0.000000   0.011016  -0.004412
+   3 c      -0.000000  -0.075198  -1.238507    0.000000   0.016925   0.032110
+   4 o      -0.000000   0.126618   1.172109   -0.000000  -0.037839   0.021493
+
+ string: finished bead  15 energy=       -113.705812
+
+ string: running bead                    16
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000016.movecs
+  output vectors  = ./h2co_zts_par_dat_000016.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      26.3s
+
+
+ Starting SCF solution at      26.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.718415592678
+      One-electron energy =   -217.187866012074
+      Two-electron energy =     72.024149445339
+ Nuclear repulsion energy =     31.445300974057
+
+        Time for solution =      2.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.915194   0.253232    0.000000   0.002414  -0.071190
+   2 h       0.000000  -1.998852  -1.956707   -0.000000   0.020629  -0.007628
+   3 c      -0.000000  -0.082414  -1.276033    0.000000   0.021942   0.045214
+   4 o       0.000000   0.162435   1.147343   -0.000000  -0.044985   0.033603
+
+ string: finished bead  16 energy=       -113.718416
+
+ string: running bead                    17
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000017.movecs
+  output vectors  = ./h2co_zts_par_dat_000017.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      26.3s
+
+
+ Starting SCF solution at      26.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.732942166933
+      One-electron energy =   -217.250197521173
+      Two-electron energy =     72.024410744078
+ Nuclear repulsion energy =     31.492844610161
+
+        Time for solution =      1.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.906935   0.405642    0.000000  -0.013785  -0.072468
+   2 h       0.000000  -1.999103  -1.956508    0.000000   0.026064  -0.009239
+   3 c       0.000000  -0.083748  -1.310065   -0.000000   0.019179   0.046122
+   4 o      -0.000000   0.184593   1.122313    0.000000  -0.031458   0.035585
+
+ string: finished bead  17 energy=       -113.732942
+
+ string: running bead                    18
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000018.movecs
+  output vectors  = ./h2co_zts_par_dat_000018.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      26.3s
+
+
+ Starting SCF solution at      26.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.746171701326
+      One-electron energy =   -217.308348163053
+      Two-electron energy =     72.039124035387
+ Nuclear repulsion energy =     31.523052426340
+
+        Time for solution =      1.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.909707   0.565628   -0.000000  -0.028018  -0.063763
+   2 h      -0.000000  -1.999122  -1.953448    0.000000   0.026686  -0.009493
+   3 c       0.000000  -0.075715  -1.339979    0.000000   0.013705   0.041496
+   4 o      -0.000000   0.189539   1.096941   -0.000000  -0.012373   0.031760
+
+ string: finished bead  18 energy=       -113.746172
+
+ string: running bead                    19
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000019.movecs
+  output vectors  = ./h2co_zts_par_dat_000019.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      26.3s
+
+
+ Starting SCF solution at      26.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.757384566776
+      One-electron energy =   -217.310039697546
+      Two-electron energy =     72.038875925729
+ Nuclear repulsion energy =     31.513779205040
+
+        Time for solution =      1.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.922012   0.718986    0.000000  -0.031095  -0.054457
+   2 h       0.000000  -2.004528  -1.938581   -0.000000   0.023745  -0.008824
+   3 c      -0.000000  -0.063650  -1.364522    0.000000   0.009739   0.036064
+   4 o       0.000000   0.184977   1.072785    0.000000  -0.002390   0.027217
+
+ string: finished bead  19 energy=       -113.757385
+
+ string: running bead                    20
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000020.movecs
+  output vectors  = ./h2co_zts_par_dat_000020.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      26.3s
+
+
+ Starting SCF solution at      26.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.766703922919
+      One-electron energy =   -217.252330435292
+      Two-electron energy =     72.016063047763
+ Nuclear repulsion energy =     31.469563464609
+
+        Time for solution =      1.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.935455   0.859654    0.000000  -0.026254  -0.045321
+   2 h       0.000000  -2.008655  -1.928232   -0.000000   0.019282  -0.007551
+   3 c      -0.000000  -0.046589  -1.396595   -0.000000   0.007157   0.030361
+   4 o      -0.000000   0.178890   1.040334    0.000000  -0.000185   0.022511
+
+ string: finished bead  20 energy=       -113.766704
+
+ string: running bead                    21
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000021.movecs
+  output vectors  = ./h2co_zts_par_dat_000021.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      26.3s
+
+
+ Starting SCF solution at      26.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.774039272311
+      One-electron energy =   -217.155433423267
+      Two-electron energy =     71.976921283589
+ Nuclear repulsion energy =     31.404472867367
+
+        Time for solution =      1.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.941615   0.997556   -0.000000  -0.019253  -0.035273
+   2 h       0.000000  -2.013266  -1.916643    0.000000   0.014471  -0.005943
+   3 c      -0.000000  -0.029231  -1.429917   -0.000000   0.004982   0.024203
+   4 o      -0.000000   0.174021   1.007091    0.000000  -0.000200   0.017014
+
+ string: finished bead  21 energy=       -113.774039
+
+ string: running bead                    22
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000022.movecs
+  output vectors  = ./h2co_zts_par_dat_000022.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      26.3s
+
+
+ Starting SCF solution at      26.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.779291167718
+      One-electron energy =   -217.025644983856
+      Two-electron energy =     71.923466136894
+ Nuclear repulsion energy =     31.322887679244
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.937749   1.138807   -0.000000  -0.012482  -0.024238
+   2 h       0.000000  -2.021956  -1.894124    0.000000   0.009782  -0.004088
+   3 c      -0.000000  -0.015931  -1.456955    0.000000   0.002885   0.017511
+   4 o      -0.000000   0.171105   0.981064    0.000000  -0.000185   0.010816
+
+ string: finished bead  22 energy=       -113.779291
+
+ string: running bead                    23
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000023.movecs
+  output vectors  = ./h2co_zts_par_dat_000023.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      26.3s
+
+
+ Starting SCF solution at      26.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.782452989981
+      One-electron energy =   -216.833915093330
+      Two-electron energy =     71.841982677604
+ Nuclear repulsion energy =     31.209479425744
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.923652   1.282596   -0.000000  -0.006396  -0.012464
+   2 h      -0.000000  -2.031922  -1.867208    0.000000   0.005189  -0.002059
+   3 c      -0.000000  -0.004457  -1.482088    0.000000   0.000920   0.009504
+   4 o       0.000000   0.170216   0.960063   -0.000000   0.000287   0.005019
+
+ string: finished bead  23 energy=       -113.782453
+
+ string: sum0,sum0_old=  0.23448780076083314       0.21570356644881769                         2 F  0.25000000000000000                         5
+ string: gmax,grms,xrms,xmax=  0.10967204203892766        2.8534080546633742E-002   6.7383288274016753E-002  0.37051433926058164     
+ string: switching to damped Verlet, stepsize=  0.20000000000000004     
+@zts     5   0.067383   0.370514   -113.8663312   -113.7035679   -113.7835161   -113.6996265   -113.7796256     30.4
+ string: Path Energy #                    5
+ string:                     1  -113.86633121957185     
+ string:                     2  -113.86319190496874     
+ string:                     3  -113.86059903336219     
+ string:                     4  -113.85502099625492     
+ string:                     5  -113.84636096804726     
+ string:                     6  -113.83758427766276     
+ string:                     7  -113.82372594380888     
+ string:                     8  -113.80578622416191     
+ string:                     9  -113.78473906038576     
+ string:                    10  -113.76167011729287     
+ string:                    11  -113.73838155370915     
+ string:                    12  -113.71769993533511     
+ string:                    13  -113.70356791689255     
+ string:                    14  -113.69962653593333     
+ string:                    15  -113.70581201191774     
+ string:                    16  -113.71841559267773     
+ string:                    17  -113.73294216693350     
+ string:                    18  -113.74617170132601     
+ string:                    19  -113.75738456677612     
+ string:                    20  -113.76670392291891     
+ string:                    21  -113.77403927231086     
+ string:                    22  -113.77929116771806     
+ string:                    23  -113.78245298998121     
+ string:                    24  -113.78351608545202     
+ string: iteration #                    6
+ string: Damped Verlet step, stepsize=  0.20000000000000004     
+ string: running bead                     2
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = ./h2co_zts_par_dat_000002.movecs
+  output vectors  = ./h2co_zts_par_dat_000002.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      30.4s
+
+
+ Starting SCF solution at      30.4s
+
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -113.863201489940
+      One-electron energy =   -217.131691291821
+      Two-electron energy =     72.083229807881
+ Nuclear repulsion energy =     31.185259993999
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.787279  -1.956332    0.000000   0.001631   0.012332
+   2 h      -0.000000  -1.812022  -2.057874    0.000000  -0.013626  -0.002067
+   3 c       0.000000  -0.014713  -0.995205   -0.000000   0.005970  -0.066633
+   4 o      -0.000000   0.000294   1.306652   -0.000000   0.006026   0.056368
+
+ string: finished bead   2 energy=       -113.863201
+ string: running bead                     3
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000003.movecs
+  output vectors  = ./h2co_zts_par_dat_000003.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      30.5s
+
+
+ Starting SCF solution at      30.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.860579193436
+      One-electron energy =   -217.513986705169
+      Two-electron energy =     72.276140738508
+ Nuclear repulsion energy =     31.377266773224
+
+        Time for solution =      1.4s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.842984  -1.864525    0.000000   0.008510   0.021745
+   2 h       0.000000  -1.892345  -2.036278    0.000000  -0.032792  -0.004940
+   3 c      -0.000000  -0.014625  -0.995404    0.000000   0.013855  -0.044721
+   4 o      -0.000000   0.013519   1.279469   -0.000000   0.010427   0.027916
+
+ string: finished bead   3 energy=       -113.860579
+
+ string: running bead                     4
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000004.movecs
+  output vectors  = ./h2co_zts_par_dat_000004.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      30.5s
+
+
+ Starting SCF solution at      30.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.854967151038
+      One-electron energy =   -218.769128280744
+      Two-electron energy =     72.876246822834
+ Nuclear repulsion energy =     32.037914306872
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.891128  -1.804593    0.000000   0.015797   0.030384
+   2 h       0.000000  -1.959757  -2.013571    0.000000  -0.044738  -0.003664
+   3 c      -0.000000  -0.014545  -0.995565   -0.000000   0.015323   0.025376
+   4 o      -0.000000   0.028726   1.208272   -0.000000   0.013618  -0.052096
+
+ string: finished bead   4 energy=       -113.854967
+
+ string: running bead                     5
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000005.movecs
+  output vectors  = ./h2co_zts_par_dat_000005.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      30.5s
+
+
+ Starting SCF solution at      30.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.846196682704
+      One-electron energy =   -219.237414468658
+      Two-electron energy =     73.116415805624
+ Nuclear repulsion energy =     32.274801980330
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.952965  -1.669376    0.000000   0.019654   0.043414
+   2 h      -0.000000  -1.990824  -1.970891   -0.000000  -0.049099   0.002024
+   3 c      -0.000000  -0.014446  -0.996036    0.000000   0.009675   0.038864
+   4 o      -0.000000   0.027995   1.189402   -0.000000   0.019770  -0.084302
+
+ string: finished bead   5 energy=       -113.846197
+
+ string: running bead                     6
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000006.movecs
+  output vectors  = ./h2co_zts_par_dat_000006.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      30.4s
+
+
+ Starting SCF solution at      30.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.837300455134
+      One-electron energy =   -218.708829463525
+      Two-electron energy =     72.895696461790
+ Nuclear repulsion energy =     31.975832546602
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.010356  -1.517058    0.000000   0.018250   0.058554
+   2 h      -0.000000  -1.996278  -1.954824   -0.000000  -0.050080   0.007958
+   3 c       0.000000  -0.008596  -1.036203    0.000000   0.003366  -0.016277
+   4 o       0.000000   0.028104   1.188618    0.000000   0.028463  -0.050235
+
+ string: finished bead   6 energy=       -113.837300
+
+ string: running bead                     7
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000007.movecs
+  output vectors  = ./h2co_zts_par_dat_000007.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      30.5s
+
+
+ Starting SCF solution at      30.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.823301666674
+      One-electron energy =   -218.240616534366
+      Two-electron energy =     72.701461771520
+ Nuclear repulsion energy =     31.715853096173
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.052656  -1.339705    0.000000   0.012956   0.074532
+   2 h      -0.000000  -1.996617  -1.954967   -0.000000  -0.050694   0.011637
+   3 c       0.000000  -0.001857  -1.073766    0.000000  -0.001131  -0.060959
+   4 o      -0.000000   0.027941   1.188616   -0.000000   0.038869  -0.025210
+
+ string: finished bead   7 energy=       -113.823302
+
+ string: running bead                     8
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000008.movecs
+  output vectors  = ./h2co_zts_par_dat_000008.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      30.4s
+
+
+ Starting SCF solution at      30.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.805262482008
+      One-electron energy =   -218.110418728174
+      Two-electron energy =     72.661939079968
+ Nuclear repulsion energy =     31.643217166198
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.074842  -1.140799   -0.000000   0.005146   0.090066
+   2 h      -0.000000  -1.997527  -1.955465    0.000000  -0.050831   0.013389
+   3 c      -0.000000   0.001708  -1.093174   -0.000000  -0.005047  -0.080460
+   4 o       0.000000   0.027941   1.188647    0.000000   0.050733  -0.022995
+
+ string: finished bead   8 energy=       -113.805262
+
+ string: running bead                     9
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000009.movecs
+  output vectors  = ./h2co_zts_par_dat_000009.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      30.5s
+
+
+ Starting SCF solution at      30.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.784176659528
+      One-electron energy =   -218.092330262585
+      Two-electron energy =     72.669258757234
+ Nuclear repulsion energy =     31.638894845823
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.077147  -0.935600   -0.000000  -0.003489   0.102940
+   2 h       0.000000  -1.998477  -1.956146   -0.000000  -0.049351   0.013926
+   3 c      -0.000000   0.000256  -1.105685    0.000000  -0.009777  -0.087755
+   4 o       0.000000   0.029875   1.189573   -0.000000   0.062617  -0.029111
+
+ string: finished bead   9 energy=       -113.784177
+
+ string: running bead                    10
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000010.movecs
+  output vectors  = ./h2co_zts_par_dat_000010.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      30.5s
+
+
+ Starting SCF solution at      30.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.761160991655
+      One-electron energy =   -218.033600413917
+      Two-electron energy =     72.648610635700
+ Nuclear repulsion energy =     31.623828786562
+
+        Time for solution =      1.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.064364  -0.734249   -0.000000  -0.010446   0.109725
+   2 h       0.000000  -1.998722  -1.956472    0.000000  -0.045566   0.013638
+   3 c      -0.000000  -0.005816  -1.118093    0.000000  -0.015138  -0.088758
+   4 o       0.000000   0.034050   1.192505   -0.000000   0.071150  -0.034605
+
+ string: finished bead  10 energy=       -113.761161
+
+ string: running bead                    11
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000011.movecs
+  output vectors  = ./h2co_zts_par_dat_000011.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      30.4s
+
+
+ Starting SCF solution at      30.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.738036709460
+      One-electron energy =   -217.896363985078
+      Two-electron energy =     72.578767084736
+ Nuclear repulsion energy =     31.579560190882
+
+        Time for solution =      1.4s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.040375  -0.540285   -0.000000  -0.013380   0.105907
+   2 h       0.000000  -1.998803  -1.956781   -0.000000  -0.038971   0.012430
+   3 c      -0.000000  -0.016895  -1.132738    0.000000  -0.019352  -0.082535
+   4 o       0.000000   0.039482   1.196865    0.000000   0.071703  -0.035803
+
+ string: finished bead  11 energy=       -113.738037
+
+ string: running bead                    12
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000012.movecs
+  output vectors  = ./h2co_zts_par_dat_000012.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      30.5s
+
+
+ Starting SCF solution at      30.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.717528698561
+      One-electron energy =   -217.703879351441
+      Two-electron energy =     72.466642767601
+ Nuclear repulsion energy =     31.519707885279
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.008848  -0.353893    0.000000  -0.010581   0.085747
+   2 h      -0.000000  -1.998787  -1.957080   -0.000000  -0.029130   0.009879
+   3 c      -0.000000  -0.032195  -1.149954   -0.000000  -0.019010  -0.064793
+   4 o       0.000000   0.047105   1.201075    0.000000   0.058720  -0.030832
+
+ string: finished bead  12 energy=       -113.717529
+
+ string: running bead                    13
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000013.movecs
+  output vectors  = ./h2co_zts_par_dat_000013.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      30.5s
+
+
+ Starting SCF solution at      30.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.703488316637
+      One-electron energy =   -217.490208554553
+      Two-electron energy =     72.324790014145
+ Nuclear repulsion energy =     31.461930223771
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.975005  -0.177947    0.000000  -0.002065   0.045533
+   2 h      -0.000000  -1.998878  -1.957046    0.000000  -0.016177   0.005627
+   3 c      -0.000000  -0.049375  -1.171684    0.000000  -0.010658  -0.033326
+   4 o       0.000000   0.061208   1.201471   -0.000000   0.028899  -0.017834
+
+ string: finished bead  13 energy=       -113.703488
+
+ string: running bead                    14
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000014.movecs
+  output vectors  = ./h2co_zts_par_dat_000014.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      30.5s
+
+
+ Starting SCF solution at      30.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.699635280621
+      One-electron energy =   -217.300373558063
+      Two-electron energy =     72.178614940619
+ Nuclear repulsion energy =     31.422123336824
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.945696  -0.020310   -0.000000   0.007219  -0.006305
+   2 h      -0.000000  -1.998954  -1.957024    0.000000  -0.001805   0.000287
+   3 c      -0.000000  -0.065048  -1.200989    0.000000   0.004112   0.003960
+   4 o      -0.000000   0.087299   1.192986   -0.000000  -0.009527   0.002059
+
+ string: finished bead  14 energy=       -113.699635
+
+ string: running bead                    15
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000015.movecs
+  output vectors  = ./h2co_zts_par_dat_000015.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      30.5s
+
+
+ Starting SCF solution at      30.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.705883193478
+      One-electron energy =   -217.195086018312
+      Two-electron energy =     72.072240196455
+ Nuclear repulsion energy =     31.416962628380
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.927402   0.115947    0.000000   0.009889  -0.049426
+   2 h       0.000000  -1.999086  -1.957001   -0.000000   0.011091  -0.004439
+   3 c      -0.000000  -0.076027  -1.238770    0.000000   0.016996   0.032264
+   4 o      -0.000000   0.126090   1.171935   -0.000000  -0.037976   0.021601
+
+ string: finished bead  15 energy=       -113.705883
+
+ string: running bead                    16
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000016.movecs
+  output vectors  = ./h2co_zts_par_dat_000016.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      30.5s
+
+
+ Starting SCF solution at      30.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.718510627696
+      One-electron energy =   -217.188207360547
+      Two-electron energy =     72.024077442459
+ Nuclear repulsion energy =     31.445619290392
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.914749   0.254246    0.000000   0.002347  -0.071260
+   2 h       0.000000  -1.999244  -1.956705   -0.000000   0.020670  -0.007642
+   3 c      -0.000000  -0.082814  -1.276259    0.000000   0.021955   0.045262
+   4 o       0.000000   0.162192   1.147176   -0.000000  -0.044972   0.033639
+
+ string: finished bead  16 energy=       -113.718511
+
+ string: running bead                    17
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000017.movecs
+  output vectors  = ./h2co_zts_par_dat_000017.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      30.5s
+
+
+ Starting SCF solution at      30.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.733076974938
+      One-electron energy =   -217.250914025360
+      Two-electron energy =     72.024583489649
+ Nuclear repulsion energy =     31.493253560772
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.906557   0.407211    0.000000  -0.013901  -0.072420
+   2 h       0.000000  -1.999494  -1.956478    0.000000   0.026074  -0.009243
+   3 c       0.000000  -0.084065  -1.310344   -0.000000   0.019151   0.046108
+   4 o      -0.000000   0.184233   1.122081    0.000000  -0.031324   0.035556
+
+ string: finished bead  17 energy=       -113.733077
+
+ string: running bead                    18
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000018.movecs
+  output vectors  = ./h2co_zts_par_dat_000018.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      30.5s
+
+
+ Starting SCF solution at      30.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.746376857864
+      One-electron energy =   -217.308920250147
+      Two-electron energy =     72.039325457397
+ Nuclear repulsion energy =     31.523217934886
+
+        Time for solution =      1.4s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.906822   0.572055   -0.000000  -0.028043  -0.063643
+   2 h      -0.000000  -1.999821  -1.953253    0.000000   0.026649  -0.009457
+   3 c       0.000000  -0.076720  -1.338562    0.000000   0.013612   0.041436
+   4 o      -0.000000   0.185845   1.098624   -0.000000  -0.012219   0.031664
+
+ string: finished bead  18 energy=       -113.746377
+
+ string: running bead                    19
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000019.movecs
+  output vectors  = ./h2co_zts_par_dat_000019.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      30.4s
+
+
+ Starting SCF solution at      30.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.757541103570
+      One-electron energy =   -217.309673368448
+      Two-electron energy =     72.038718587418
+ Nuclear repulsion energy =     31.513413677461
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.918859   0.721984    0.000000  -0.030971  -0.054382
+   2 h       0.000000  -2.002752  -1.945264   -0.000000   0.023697  -0.008760
+   3 c      -0.000000  -0.062670  -1.368071    0.000000   0.009633   0.036001
+   4 o       0.000000   0.180839   1.069710    0.000000  -0.002358   0.027141
+
+ string: finished bead  19 energy=       -113.757541
+
+ string: running bead                    20
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000020.movecs
+  output vectors  = ./h2co_zts_par_dat_000020.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      30.4s
+
+
+ Starting SCF solution at      30.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.766805241586
+      One-electron energy =   -217.251552418223
+      Two-electron energy =     72.015732254576
+ Nuclear repulsion energy =     31.469014922061
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.931369   0.862363    0.000000  -0.026113  -0.045264
+   2 h       0.000000  -2.006326  -1.936318   -0.000000   0.019243  -0.007488
+   3 c      -0.000000  -0.045239  -1.400637    0.000000   0.007059   0.030303
+   4 o      -0.000000   0.174255   1.036814    0.000000  -0.000189   0.022449
+
+ string: finished bead  20 energy=       -113.766805
+
+ string: running bead                    21
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000021.movecs
+  output vectors  = ./h2co_zts_par_dat_000021.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      30.5s
+
+
+ Starting SCF solution at      30.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.774100038311
+      One-electron energy =   -217.154469498613
+      Two-electron energy =     71.976505490734
+ Nuclear repulsion energy =     31.403863969568
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.937288   0.999769   -0.000000  -0.019145  -0.035216
+   2 h       0.000000  -2.010797  -1.924856    0.000000   0.014442  -0.005892
+   3 c      -0.000000  -0.027691  -1.433968   -0.000000   0.004902   0.024148
+   4 o      -0.000000   0.169689   1.003519    0.000000  -0.000199   0.016961
+
+ string: finished bead  21 energy=       -113.774100
+
+ string: running bead                    22
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000022.movecs
+  output vectors  = ./h2co_zts_par_dat_000022.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      30.5s
+
+
+ Starting SCF solution at      30.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.779320318696
+      One-electron energy =   -217.024495967786
+      Two-electron energy =     71.922952097155
+ Nuclear repulsion energy =     31.322223551935
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.933617   1.139474   -0.000000  -0.012411  -0.024190
+   2 h       0.000000  -2.018938  -1.903552    0.000000   0.009761  -0.004052
+   3 c      -0.000000  -0.013791  -1.462048    0.000000   0.002828   0.017460
+   4 o      -0.000000   0.167444   0.976432    0.000000  -0.000177   0.010782
+
+ string: finished bead  22 energy=       -113.779320
+
+ string: running bead                    23
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000023.movecs
+  output vectors  = ./h2co_zts_par_dat_000023.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      30.4s
+
+
+ Starting SCF solution at      30.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.782461101378
+      One-electron energy =   -216.832681708350
+      Two-electron energy =     71.841415085961
+ Nuclear repulsion energy =     31.208805521011
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.919393   1.283574   -0.000000  -0.006355  -0.012435
+   2 h      -0.000000  -2.028750  -1.875965    0.000000   0.005173  -0.002041
+   3 c      -0.000000  -0.002100  -1.486285    0.000000   0.000893   0.009464
+   4 o       0.000000   0.166802   0.956311   -0.000000   0.000289   0.005011
+
+ string: finished bead  23 energy=       -113.782461
+
+ string: gmax,grms,xrms,xmax=  0.10972516537586463        2.8525035874844201E-002   2.3713615294186953E-003   2.5512804117344863E-002
+@zts     6   0.002371   0.025513   -113.8663312   -113.7034883   -113.7835161   -113.6996353   -113.7795316     33.6
+ string: Path Energy #                    6
+ string:                     1  -113.86633121957185     
+ string:                     2  -113.86320148994005     
+ string:                     3  -113.86057919343622     
+ string:                     4  -113.85496715103763     
+ string:                     5  -113.84619668270378     
+ string:                     6  -113.83730045513377     
+ string:                     7  -113.82330166667359     
+ string:                     8  -113.80526248200778     
+ string:                     9  -113.78417665952801     
+ string:                    10  -113.76116099165492     
+ string:                    11  -113.73803670945989     
+ string:                    12  -113.71752869856121     
+ string:                    13  -113.70348831663675     
+ string:                    14  -113.69963528062071     
+ string:                    15  -113.70588319347760     
+ string:                    16  -113.71851062769557     
+ string:                    17  -113.73307697493837     
+ string:                    18  -113.74637685786401     
+ string:                    19  -113.75754110356974     
+ string:                    20  -113.76680524158562     
+ string:                    21  -113.77410003831122     
+ string:                    22  -113.77932031869599     
+ string:                    23  -113.78246110137836     
+ string:                    24  -113.78351608545202     
+ string: iteration #                    7
+ string: Damped Verlet step, stepsize=  0.20000000000000004     
+ string: running bead                     2
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = ./h2co_zts_par_dat_000002.movecs
+  output vectors  = ./h2co_zts_par_dat_000002.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      33.6s
+
+
+ Starting SCF solution at      33.6s
+
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -113.863235076448
+      One-electron energy =   -217.143042730121
+      Two-electron energy =     72.088623225502
+ Nuclear repulsion energy =     31.191184428171
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.786425  -1.956741    0.000000   0.001702   0.012336
+   2 h      -0.000000  -1.812956  -2.056829    0.000000  -0.013542  -0.001988
+   3 c       0.000000  -0.015469  -0.995004   -0.000000   0.005778  -0.066198
+   4 o      -0.000000   0.000496   1.306276   -0.000000   0.006062   0.055850
+
+ string: finished bead   2 energy=       -113.863235
+ string: running bead                     3
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000003.movecs
+  output vectors  = ./h2co_zts_par_dat_000003.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      33.6s
+
+
+ Starting SCF solution at      33.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.860630240943
+      One-electron energy =   -217.537502794528
+      Two-electron energy =     72.287258669367
+ Nuclear repulsion energy =     31.389613884218
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.842921  -1.864062    0.000000   0.008694   0.021711
+   2 h       0.000000  -1.892425  -2.035860    0.000000  -0.032619  -0.004803
+   3 c      -0.000000  -0.015406  -0.995014    0.000000   0.013497  -0.043647
+   4 o      -0.000000   0.012468   1.278656   -0.000000   0.010428   0.026739
+
+ string: finished bead   3 energy=       -113.860630
+
+ string: running bead                     4
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000004.movecs
+  output vectors  = ./h2co_zts_par_dat_000004.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      33.6s
+
+
+ Starting SCF solution at      33.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.854957136061
+      One-electron energy =   -218.766709222125
+      Two-electron energy =     72.875346914140
+ Nuclear repulsion energy =     32.036405171924
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.891211  -1.802922    0.000000   0.015917   0.030443
+   2 h       0.000000  -1.959960  -2.012507    0.000000  -0.044606  -0.003535
+   3 c      -0.000000  -0.015325  -0.995178   -0.000000   0.015011   0.024958
+   4 o      -0.000000   0.027934   1.208935   -0.000000   0.013679  -0.051866
+
+ string: finished bead   4 energy=       -113.854957
+
+ string: running bead                     5
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000005.movecs
+  output vectors  = ./h2co_zts_par_dat_000005.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      33.6s
+
+
+ Starting SCF solution at      33.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.846204166022
+      One-electron energy =   -219.215328811760
+      Two-electron energy =     73.106413714670
+ Nuclear repulsion energy =     32.262710931068
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.953214  -1.666618    0.000000   0.019797   0.043525
+   2 h      -0.000000  -1.991070  -1.969194   -0.000000  -0.048974   0.002116
+   3 c      -0.000000  -0.015239  -0.995390    0.000000   0.009271   0.037170
+   4 o      -0.000000   0.027801   1.191330   -0.000000   0.019905  -0.082811
+
+ string: finished bead   5 energy=       -113.846204
+
+ string: running bead                     6
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000006.movecs
+  output vectors  = ./h2co_zts_par_dat_000006.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      33.6s
+
+
+ Starting SCF solution at      33.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.837195976333
+      One-electron energy =   -218.696070236790
+      Two-electron energy =     72.889981126112
+ Nuclear repulsion energy =     31.968893134345
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.009430  -1.513822    0.000000   0.018413   0.058685
+   2 h      -0.000000  -1.997827  -1.951895   -0.000000  -0.049960   0.008020
+   3 c       0.000000  -0.010349  -1.034451    0.000000   0.002929  -0.017185
+   4 o       0.000000   0.027788   1.191130    0.000000   0.028618  -0.049520
+
+ string: finished bead   6 energy=       -113.837196
+
+ string: running bead                     7
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000007.movecs
+  output vectors  = ./h2co_zts_par_dat_000007.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      33.6s
+
+
+ Starting SCF solution at      33.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.823130639530
+      One-electron energy =   -218.229084381044
+      Two-electron energy =     72.696283527492
+ Nuclear repulsion energy =     31.709670214022
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.051559  -1.336541    0.000000   0.012905   0.074675
+   2 h      -0.000000  -1.998350  -1.951848   -0.000000  -0.050715   0.011668
+   3 c       0.000000  -0.003020  -1.071968    0.000000  -0.001152  -0.061702
+   4 o      -0.000000   0.027861   1.191141   -0.000000   0.038962  -0.024641
+
+ string: finished bead   7 energy=       -113.823131
+
+ string: running bead                     8
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000008.movecs
+  output vectors  = ./h2co_zts_par_dat_000008.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      33.6s
+
+
+ Starting SCF solution at      33.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.805055467367
+      One-electron energy =   -218.103858870547
+      Two-electron energy =     72.659035660655
+ Nuclear repulsion energy =     31.639767742524
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.073523  -1.137335   -0.000000   0.004988   0.090213
+   2 h      -0.000000  -1.999074  -1.952349    0.000000  -0.050846   0.013398
+   3 c      -0.000000   0.000658  -1.091122   -0.000000  -0.004979  -0.080906
+   4 o       0.000000   0.027945   1.191216    0.000000   0.050838  -0.022704
+
+ string: finished bead   8 energy=       -113.805055
+
+ string: running bead                     9
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000009.movecs
+  output vectors  = ./h2co_zts_par_dat_000009.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      33.6s
+
+
+ Starting SCF solution at      33.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.783895007516
+      One-electron energy =   -218.090084944932
+      Two-electron energy =     72.668417387988
+ Nuclear repulsion energy =     31.637772549427
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.075591  -0.931674   -0.000000  -0.003558   0.103045
+   2 h       0.000000  -2.000428  -1.953052   -0.000000  -0.049316   0.014008
+   3 c      -0.000000  -0.001293  -1.103938    0.000000  -0.009800  -0.087967
+   4 o       0.000000   0.028763   1.191624   -0.000000   0.062674  -0.029085
+
+ string: finished bead   9 energy=       -113.783895
+
+ string: running bead                    10
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000010.movecs
+  output vectors  = ./h2co_zts_par_dat_000010.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      33.6s
+
+
+ Starting SCF solution at      33.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.760995390913
+      One-electron energy =   -218.026684545520
+      Two-electron energy =     72.645424253187
+ Nuclear repulsion energy =     31.620264901420
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.062262  -0.731319   -0.000000  -0.010425   0.109704
+   2 h       0.000000  -2.001058  -1.953934    0.000000  -0.045532   0.013685
+   3 c      -0.000000  -0.007937  -1.116480    0.000000  -0.015154  -0.089069
+   4 o       0.000000   0.032141   1.194586   -0.000000   0.071111  -0.034320
+
+ string: finished bead  10 energy=       -113.760995
+
+ string: running bead                    11
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000011.movecs
+  output vectors  = ./h2co_zts_par_dat_000011.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      33.6s
+
+
+ Starting SCF solution at      33.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.737953172881
+      One-electron energy =   -217.893738825850
+      Two-electron energy =     72.577559093673
+ Nuclear repulsion energy =     31.578226559296
+
+        Time for solution =      1.4s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.038389  -0.537883   -0.000000  -0.013319   0.105854
+   2 h       0.000000  -2.001128  -1.954054   -0.000000  -0.038937   0.012484
+   3 c      -0.000000  -0.019003  -1.130887    0.000000  -0.019366  -0.082634
+   4 o       0.000000   0.037571   1.198902    0.000000   0.071622  -0.035704
+
+ string: finished bead  11 energy=       -113.737953
+
+ string: running bead                    12
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000012.movecs
+  output vectors  = ./h2co_zts_par_dat_000012.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      33.6s
+
+
+ Starting SCF solution at      33.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.717516405959
+      One-electron energy =   -217.703062278644
+      Two-electron energy =     72.466307870772
+ Nuclear repulsion energy =     31.519238001912
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.006410  -0.350666    0.000000  -0.010549   0.085726
+   2 h      -0.000000  -2.001130  -1.954346    0.000000  -0.029121   0.009915
+   3 c      -0.000000  -0.034587  -1.147282   -0.000000  -0.019003  -0.064857
+   4 o       0.000000   0.044153   1.203815    0.000000   0.058673  -0.030785
+
+ string: finished bead  12 energy=       -113.717516
+
+ string: running bead                    13
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000013.movecs
+  output vectors  = ./h2co_zts_par_dat_000013.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      33.6s
+
+
+ Starting SCF solution at      33.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.703484755319
+      One-electron energy =   -217.489670635244
+      Two-electron energy =     72.324602838198
+ Nuclear repulsion energy =     31.461583041727
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.972598  -0.175074    0.000000  -0.002023   0.045528
+   2 h      -0.000000  -2.001222  -1.954507    0.000000  -0.016170   0.005661
+   3 c      -0.000000  -0.051754  -1.169207    0.000000  -0.010663  -0.033379
+   4 o       0.000000   0.058361   1.203992   -0.000000   0.028855  -0.017809
+
+ string: finished bead  13 energy=       -113.703485
+
+ string: running bead                    14
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000014.movecs
+  output vectors  = ./h2co_zts_par_dat_000014.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      33.6s
+
+
+ Starting SCF solution at      33.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.699638734619
+      One-electron energy =   -217.303717018407
+      Two-electron energy =     72.180180573991
+ Nuclear repulsion energy =     31.423897709796
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.942688  -0.018163   -0.000000   0.007164  -0.006292
+   2 h      -0.000000  -2.001297  -1.954485    0.000000  -0.001580   0.000326
+   3 c      -0.000000  -0.068115  -1.198446    0.000000   0.003867   0.003957
+   4 o      -0.000000   0.084762   1.195471   -0.000000  -0.009452   0.002010
+
+ string: finished bead  14 energy=       -113.699639
+
+ string: running bead                    15
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000015.movecs
+  output vectors  = ./h2co_zts_par_dat_000015.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      33.6s
+
+
+ Starting SCF solution at      33.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.705890012549
+      One-electron energy =   -217.195813018972
+      Two-electron energy =     72.072475075942
+ Nuclear repulsion energy =     31.417447930481
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.923901   0.120046    0.000000   0.009837  -0.049442
+   2 h       0.000000  -2.001838  -1.954265   -0.000000   0.011085  -0.004470
+   3 c      -0.000000  -0.079021  -1.235242    0.000000   0.017010   0.032333
+   4 o      -0.000000   0.122581   1.175493   -0.000000  -0.037932   0.021578
+
+ string: finished bead  15 energy=       -113.705890
+
+ string: running bead                    16
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000016.movecs
+  output vectors  = ./h2co_zts_par_dat_000016.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      33.6s
+
+
+ Starting SCF solution at      33.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.718521404444
+      One-electron energy =   -217.188627996361
+      Two-electron energy =     72.024218700687
+ Nuclear repulsion energy =     31.445887891231
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.911163   0.258594    0.000000   0.002340  -0.071264
+   2 h       0.000000  -2.001998  -1.953971   -0.000000   0.020661  -0.007649
+   3 c      -0.000000  -0.085795  -1.272750    0.000000   0.021958   0.045303
+   4 o       0.000000   0.158378   1.150756   -0.000000  -0.044958   0.033610
+
+ string: finished bead  16 energy=       -113.718521
+
+ string: running bead                    17
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000017.movecs
+  output vectors  = ./h2co_zts_par_dat_000017.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      33.6s
+
+
+ Starting SCF solution at      33.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.733093692309
+      One-electron energy =   -217.249628428877
+      Two-electron energy =     72.024038902626
+ Nuclear repulsion energy =     31.492495833943
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.902874   0.412347    0.000000  -0.013725  -0.072440
+   2 h       0.000000  -2.002255  -1.953718    0.000000   0.026052  -0.009247
+   3 c       0.000000  -0.087120  -1.306443   -0.000000   0.019122   0.046133
+   4 o      -0.000000   0.179849   1.126099    0.000000  -0.031449   0.035554
+
+ string: finished bead  17 energy=       -113.733094
+
+ string: running bead                    18
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000018.movecs
+  output vectors  = ./h2co_zts_par_dat_000018.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      33.6s
+
+
+ Starting SCF solution at      33.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.746474429980
+      One-electron energy =   -217.308140290051
+      Two-electron energy =     72.039003685257
+ Nuclear repulsion energy =     31.522662174814
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.903356   0.576549   -0.000000  -0.028009  -0.063523
+   2 h      -0.000000  -2.002495  -1.952729    0.000000   0.026797  -0.009541
+   3 c       0.000000  -0.080254  -1.336263    0.000000   0.013223   0.041432
+   4 o      -0.000000   0.182038   1.100947   -0.000000  -0.012011   0.031631
+
+ string: finished bead  18 energy=       -113.746474
+
+ string: running bead                    19
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000019.movecs
+  output vectors  = ./h2co_zts_par_dat_000019.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      33.6s
+
+
+ Starting SCF solution at      33.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.757507841189
+      One-electron energy =   -217.309381087585
+      Two-electron energy =     72.038598656261
+ Nuclear repulsion energy =     31.513274590134
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.914407   0.719971    0.000000  -0.031251  -0.054397
+   2 h       0.000000  -2.003538  -1.949389   -0.000000   0.024135  -0.008549
+   3 c      -0.000000  -0.064805  -1.371883    0.000000   0.009237   0.035589
+   4 o      -0.000000   0.176653   1.066613    0.000000  -0.002122   0.027357
+
+ string: finished bead  19 energy=       -113.757508
+
+ string: running bead                    20
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000020.movecs
+  output vectors  = ./h2co_zts_par_dat_000020.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      33.6s
+
+
+ Starting SCF solution at      33.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.766775145991
+      One-electron energy =   -217.251406963706
+      Two-electron energy =     72.015671567788
+ Nuclear repulsion energy =     31.468960249927
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.926201   0.859103    0.000000  -0.026519  -0.045299
+   2 h       0.000000  -2.005922  -1.943671   -0.000000   0.019764  -0.007250
+   3 c      -0.000000  -0.046652  -1.406841   -0.000000   0.006569   0.029807
+   4 o      -0.000000   0.169583   1.031525    0.000000   0.000186   0.022743
+
+ string: finished bead  20 energy=       -113.766775
+
+ string: running bead                    21
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000021.movecs
+  output vectors  = ./h2co_zts_par_dat_000021.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      33.6s
+
+
+ Starting SCF solution at      33.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.774080248570
+      One-electron energy =   -217.154017713950
+      Two-electron energy =     71.976362643048
+ Nuclear repulsion energy =     31.403574822332
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.931404   0.996316   -0.000000  -0.019356  -0.035292
+   2 h       0.000000  -2.009427  -1.934687    0.000000   0.014938  -0.005660
+   3 c      -0.000000  -0.028354  -1.441417   -0.000000   0.004449   0.023704
+   4 o      -0.000000   0.164221   0.997006    0.000000  -0.000031   0.017248
+
+ string: finished bead  21 energy=       -113.774080
+
+ string: running bead                    22
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000022.movecs
+  output vectors  = ./h2co_zts_par_dat_000022.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      33.6s
+
+
+ Starting SCF solution at      33.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.779296279529
+      One-electron energy =   -217.025573841562
+      Two-electron energy =     71.923593486907
+ Nuclear repulsion energy =     31.322684075125
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.927574   1.134518   -0.000000  -0.012429  -0.024327
+   2 h       0.000000  -2.017090  -1.914246    0.000000   0.010291  -0.003753
+   3 c      -0.000000  -0.013987  -1.470639   -0.000000   0.002478   0.017046
+   4 o      -0.000000   0.161755   0.968712   -0.000000  -0.000340   0.011033
+
+ string: finished bead  22 energy=       -113.779296
+
+ string: running bead                    23
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000023.movecs
+  output vectors  = ./h2co_zts_par_dat_000023.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      33.6s
+
+
+ Starting SCF solution at      33.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.782450079511
+      One-electron energy =   -216.824111795890
+      Two-electron energy =     71.838155894827
+ Nuclear repulsion energy =     31.203505821551
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.916177   1.274416   -0.000000  -0.004200  -0.012360
+   2 h      -0.000000  -2.025889  -1.889634    0.000000   0.005587  -0.001581
+   3 c      -0.000000  -0.000792  -1.498297    0.000000   0.001027   0.009215
+   4 o       0.000000   0.160446   0.944918   -0.000000  -0.002415   0.004726
+
+ string: finished bead  23 energy=       -113.782450
+
+ string: gmax,grms,xrms,xmax=  0.10970413045920968        2.8494119835688780E-002   4.2782716439984493E-003   4.8800083477294143E-002
+ string: switching to fixed  point, stepsize=  0.20000000000000004     
+@zts     7   0.004278   0.048800   -113.8663312   -113.7034848   -113.7835161   -113.6996387   -113.7794929     37.2
+ string: Path Energy #                    7
+ string:                     1  -113.86633121957185     
+ string:                     2  -113.86323507644754     
+ string:                     3  -113.86063024094280     
+ string:                     4  -113.85495713606063     
+ string:                     5  -113.84620416602212     
+ string:                     6  -113.83719597633312     
+ string:                     7  -113.82313063953001     
+ string:                     8  -113.80505546736737     
+ string:                     9  -113.78389500751636     
+ string:                    10  -113.76099539091298     
+ string:                    11  -113.73795317288119     
+ string:                    12  -113.71751640595916     
+ string:                    13  -113.70348475531931     
+ string:                    14  -113.69963873461919     
+ string:                    15  -113.70589001254919     
+ string:                    16  -113.71852140444402     
+ string:                    17  -113.73309369230860     
+ string:                    18  -113.74647442997966     
+ string:                    19  -113.75750784118948     
+ string:                    20  -113.76677514599059     
+ string:                    21  -113.77408024856956     
+ string:                    22  -113.77929627952904     
+ string:                    23  -113.78245007951095     
+ string:                    24  -113.78351608545202     
+ string: iteration #                    8
+ string: Fixed Point step
+ string: <g|s>=   9.7429783825271135E-003
+ string: <s|s>=   9.7429783825271135E-003
+ string: running bead                     2
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = ./h2co_zts_par_dat_000002.movecs
+  output vectors  = ./h2co_zts_par_dat_000002.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      37.2s
+
+
+ Starting SCF solution at      37.2s
+
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -113.864363082111
+      One-electron energy =   -217.579453715490
+      Two-electron energy =     72.293472164656
+ Nuclear repulsion energy =     31.421618468723
+
+        Time for solution =      1.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.803042  -1.929753    0.000000   0.004030   0.011902
+   2 h       0.000000  -1.806262  -2.046974    0.000000  -0.015240  -0.002833
+   3 c       0.000000  -0.008897  -0.968534   -0.000000   0.004885  -0.041581
+   4 o      -0.000000   0.000165   1.306617   -0.000000   0.006325   0.032512
+
+ string: finished bead   2 energy=       -113.864363
+ string: running bead                     3
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000003.movecs
+  output vectors  = ./h2co_zts_par_dat_000003.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      37.2s
+
+
+ Starting SCF solution at      37.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.860885468756
+      One-electron energy =   -217.894081197657
+      Two-electron energy =     72.455147668390
+ Nuclear repulsion energy =     31.578048060510
+
+        Time for solution =      1.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.860804  -1.832565    0.000000   0.010987   0.021725
+   2 h       0.000000  -1.882174  -2.018948    0.000000  -0.032509  -0.004428
+   3 c      -0.000000  -0.008822  -0.968542    0.000000   0.010689  -0.024254
+   4 o      -0.000000   0.013155   1.285211   -0.000000   0.010833   0.006957
+
+ string: finished bead   3 energy=       -113.860885
+
+ string: running bead                     4
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000004.movecs
+  output vectors  = ./h2co_zts_par_dat_000004.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      37.2s
+
+
+ Starting SCF solution at      37.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.854771377885
+      One-electron energy =   -218.560215987178
+      Two-electron energy =     72.783116586056
+ Nuclear repulsion energy =     31.922328023236
+
+        Time for solution =      1.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.913163  -1.741867    0.000000   0.016871   0.032027
+   2 h       0.000000  -1.944387  -1.977720    0.000000  -0.043190  -0.001734
+   3 c      -0.000000  -0.008652  -0.968619   -0.000000   0.011421   0.007595
+   4 o      -0.000000   0.026388   1.249152   -0.000000   0.014898  -0.037888
+
+ string: finished bead   4 energy=       -113.854771
+
+ string: running bead                     5
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000005.movecs
+  output vectors  = ./h2co_zts_par_dat_000005.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      37.2s
+
+
+ Starting SCF solution at      37.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.846516709072
+      One-electron energy =   -218.730305522193
+      Two-electron energy =     72.885113389152
+ Nuclear repulsion energy =     31.998675423969
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.970983  -1.595274    0.000000   0.019465   0.045487
+   2 h      -0.000000  -1.974333  -1.928126   -0.000000  -0.047283   0.003918
+   3 c      -0.000000  -0.008593  -0.968969   -0.000000   0.006425   0.000613
+   4 o      -0.000000   0.026921   1.246973   -0.000000   0.021393  -0.050018
+
+ string: finished bead   5 energy=       -113.846517
+
+ string: running bead                     6
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000006.movecs
+  output vectors  = ./h2co_zts_par_dat_000006.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      37.2s
+
+
+ Starting SCF solution at      37.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.835857850551
+      One-electron energy =   -218.513536716571
+      Two-electron energy =     72.808550130034
+ Nuclear repulsion energy =     31.869128735986
+
+        Time for solution =      1.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.023123  -1.431006    0.000000   0.017274   0.060989
+   2 h      -0.000000  -1.982437  -1.906766   -0.000000  -0.048763   0.008964
+   3 c       0.000000  -0.003260  -0.991841    0.000000   0.001254  -0.032325
+   4 o       0.000000   0.026906   1.246668    0.000000   0.030235  -0.037628
+
+ string: finished bead   6 energy=       -113.835858
+
+ string: running bead                     7
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000007.movecs
+  output vectors  = ./h2co_zts_par_dat_000007.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      37.2s
+
+
+ Starting SCF solution at      37.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.821225062607
+      One-electron energy =   -218.331912021483
+      Two-electron energy =     72.747337732267
+ Nuclear repulsion energy =     31.763349226610
+
+        Time for solution =      1.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.062773  -1.249524    0.000000   0.011111   0.077298
+   2 h      -0.000000  -1.982510  -1.906354   -0.000000  -0.049930   0.011919
+   3 c       0.000000   0.005500  -1.018498   -0.000000  -0.002268  -0.059381
+   4 o      -0.000000   0.029038   1.241665    0.000000   0.041087  -0.029836
+
+ string: finished bead   7 energy=       -113.821225
+
+ string: running bead                     8
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000008.movecs
+  output vectors  = ./h2co_zts_par_dat_000008.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      37.2s
+
+
+ Starting SCF solution at      37.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.802910478530
+      One-electron energy =   -218.285024302879
+      Two-electron energy =     72.746066306426
+ Nuclear repulsion energy =     31.736047517923
+
+        Time for solution =      1.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.081722  -1.050567   -0.000000   0.002745   0.092727
+   2 h      -0.000000  -1.983498  -1.906429    0.000000  -0.050125   0.013356
+   3 c      -0.000000   0.009320  -1.034406   -0.000000  -0.005898  -0.073869
+   4 o       0.000000   0.030581   1.240465    0.000000   0.053279  -0.032214
+
+ string: finished bead   8 energy=       -113.802910
+
+ string: running bead                     9
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000009.movecs
+  output vectors  = ./h2co_zts_par_dat_000009.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      37.2s
+
+
+ Starting SCF solution at      37.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.781709413790
+      One-electron energy =   -218.245471623329
+      Two-electron energy =     72.742277950020
+ Nuclear repulsion energy =     31.721484259519
+
+        Time for solution =      1.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.082714  -0.851420   -0.000000  -0.005715   0.104827
+   2 h       0.000000  -1.984624  -1.906827   -0.000000  -0.048509   0.013852
+   3 c      -0.000000   0.008455  -1.048707    0.000000  -0.010575  -0.081424
+   4 o       0.000000   0.035105   1.240484   -0.000000   0.064799  -0.037255
+
+ string: finished bead   9 energy=       -113.781709
+
+ string: running bead                    10
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000010.movecs
+  output vectors  = ./h2co_zts_par_dat_000010.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      37.2s
+
+
+ Starting SCF solution at      37.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.758810999055
+      One-electron energy =   -218.138103208045
+      Two-electron energy =     72.697499243101
+ Nuclear repulsion energy =     31.681792965889
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.070168  -0.657241   -0.000000  -0.012067   0.110438
+   2 h       0.000000  -1.984829  -1.906832    0.000000  -0.044556   0.013529
+   3 c      -0.000000   0.003310  -1.063758    0.000000  -0.015825  -0.083770
+   4 o       0.000000   0.042532   1.243061   -0.000000   0.072449  -0.040198
+
+ string: finished bead  10 energy=       -113.758811
+
+ string: running bead                    11
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000011.movecs
+  output vectors  = ./h2co_zts_par_dat_000011.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      37.3s
+
+
+ Starting SCF solution at      37.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.735892420565
+      One-electron energy =   -217.960920259429
+      Two-electron energy =     72.607405554514
+ Nuclear repulsion energy =     31.617622284351
+
+        Time for solution =      1.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.047527  -0.470751   -0.000000  -0.014199   0.105095
+   2 h       0.000000  -1.985052  -1.907013   -0.000000  -0.037739   0.012277
+   3 c      -0.000000  -0.006658  -1.082049    0.000000  -0.019733  -0.078177
+   4 o       0.000000   0.052352   1.245666    0.000000   0.071671  -0.039194
+
+ string: finished bead  11 energy=       -113.735892
+
+ string: running bead                    12
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000012.movecs
+  output vectors  = ./h2co_zts_par_dat_000012.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      37.2s
+
+
+ Starting SCF solution at      37.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.715901373773
+      One-electron energy =   -217.735728386852
+      Two-electron energy =     72.478181081733
+ Nuclear repulsion energy =     31.541645931346
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.017820  -0.289996    0.000000  -0.010563   0.083009
+   2 h      -0.000000  -1.985103  -1.907061    0.000000  -0.027705   0.009595
+   3 c      -0.000000  -0.020919  -1.101907   -0.000000  -0.018714  -0.060485
+   4 o       0.000000   0.063603   1.248731    0.000000   0.056982  -0.032119
+
+ string: finished bead  12 energy=       -113.715901
+
+ string: running bead                    13
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000013.movecs
+  output vectors  = ./h2co_zts_par_dat_000013.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      37.2s
+
+
+ Starting SCF solution at      37.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.702769971622
+      One-electron energy =   -217.498783840527
+      Two-electron energy =     72.324129631675
+ Nuclear repulsion energy =     31.471884237230
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.985064  -0.117649    0.000000  -0.001638   0.041470
+   2 h      -0.000000  -1.985253  -1.907248    0.000000  -0.014694   0.005229
+   3 c      -0.000000  -0.037745  -1.124789    0.000000  -0.009720  -0.029394
+   4 o       0.000000   0.078621   1.249023   -0.000000   0.026052  -0.017304
+
+ string: finished bead  13 energy=       -113.702770
+
+ string: running bead                    14
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000014.movecs
+  output vectors  = ./h2co_zts_par_dat_000014.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      37.2s
+
+
+ Starting SCF solution at      37.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.699803255424
+      One-electron energy =   -217.297457914136
+      Two-electron energy =     72.172355988762
+ Nuclear repulsion energy =     31.425298669949
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.955799   0.038467   -0.000000   0.007336  -0.010171
+   2 h      -0.000000  -1.985363  -1.907283   -0.000000  -0.000255  -0.000097
+   3 c      -0.000000  -0.053897  -1.154080    0.000000   0.004869   0.006655
+   4 o       0.000000   0.104410   1.241230   -0.000000  -0.011951   0.003612
+
+ string: finished bead  14 energy=       -113.699803
+
+ string: running bead                    15
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000015.movecs
+  output vectors  = ./h2co_zts_par_dat_000015.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      37.2s
+
+
+ Starting SCF solution at      37.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.706638959636
+      One-electron energy =   -217.184635345515
+      Two-electron energy =     72.063356351775
+ Nuclear repulsion energy =     31.414640034103
+
+        Time for solution =      1.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.937241   0.177768    0.000000   0.009433  -0.051825
+   2 h       0.000000  -1.985484  -1.907070   -0.000000   0.012299  -0.004753
+   3 c      -0.000000  -0.064772  -1.190060    0.000000   0.017201   0.033333
+   4 o      -0.000000   0.141013   1.222477   -0.000000  -0.038932   0.023244
+
+ string: finished bead  15 energy=       -113.706639
+
+ string: running bead                    16
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000016.movecs
+  output vectors  = ./h2co_zts_par_dat_000016.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      37.2s
+
+
+ Starting SCF solution at      37.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.719488920308
+      One-electron energy =   -217.172872806334
+      Two-electron energy =     72.014510715498
+ Nuclear repulsion energy =     31.438873170528
+
+        Time for solution =      1.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.923631   0.320818    0.000000   0.001649  -0.071932
+   2 h       0.000000  -1.985597  -1.906922   -0.000000   0.021568  -0.007771
+   3 c      -0.000000  -0.071712  -1.225514    0.000000   0.021311   0.044941
+   4 o       0.000000   0.172801   1.200151   -0.000000  -0.044528   0.034762
+
+ string: finished bead  16 energy=       -113.719489
+
+ string: running bead                    17
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000017.movecs
+  output vectors  = ./h2co_zts_par_dat_000017.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      37.3s
+
+
+ Starting SCF solution at      37.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.734003267989
+      One-electron energy =   -217.218168701569
+      Two-electron energy =     72.008733155821
+ Nuclear repulsion energy =     31.475432277759
+
+        Time for solution =      1.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.916797   0.476217    0.000000  -0.013700  -0.072172
+   2 h       0.000000  -1.985654  -1.906721    0.000000   0.026546  -0.009226
+   3 c       0.000000  -0.072155  -1.258581   -0.000000   0.018058   0.044800
+   4 o      -0.000000   0.191930   1.176530    0.000000  -0.030904   0.036597
+
+ string: finished bead  17 energy=       -113.734003
+
+ string: running bead                    18
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000018.movecs
+  output vectors  = ./h2co_zts_par_dat_000018.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      37.2s
+
+
+ Starting SCF solution at      37.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.747160841367
+      One-electron energy =   -217.256625961598
+      Two-electron energy =     72.015700107649
+ Nuclear repulsion energy =     31.493765012583
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.916800   0.645662   -0.000000  -0.025966  -0.063395
+   2 h      -0.000000  -1.986736  -1.900709    0.000000   0.026919  -0.009413
+   3 c       0.000000  -0.065634  -1.282072    0.000000   0.012337   0.039777
+   4 o      -0.000000   0.190062   1.158054   -0.000000  -0.013290   0.033031
+
+ string: finished bead  18 energy=       -113.747161
+
+ string: running bead                    19
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000019.movecs
+  output vectors  = ./h2co_zts_par_dat_000019.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      37.2s
+
+
+ Starting SCF solution at      37.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.758049899628
+      One-electron energy =   -217.252771923137
+      Two-electron energy =     72.013352484118
+ Nuclear repulsion energy =     31.481369539392
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.927561   0.791104    0.000000  -0.028211  -0.054294
+   2 h       0.000000  -1.989665  -1.892513   -0.000000   0.024133  -0.008466
+   3 c      -0.000000  -0.051605  -1.313025    0.000000   0.008560   0.034083
+   4 o      -0.000000   0.184065   1.128022    0.000000  -0.004481   0.028678
+
+ string: finished bead  19 energy=       -113.758050
+
+ string: running bead                    20
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000020.movecs
+  output vectors  = ./h2co_zts_par_dat_000020.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      37.2s
+
+
+ Starting SCF solution at      37.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.767138397207
+      One-electron energy =   -217.200503346402
+      Two-electron energy =     71.993007400214
+ Nuclear repulsion energy =     31.440357548981
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.938406   0.929757    0.000000  -0.023629  -0.045065
+   2 h       0.000000  -1.993733  -1.883476   -0.000000   0.019745  -0.007181
+   3 c      -0.000000  -0.034798  -1.345525    0.000000   0.006113   0.028538
+   4 o      -0.000000   0.177181   1.094926    0.000000  -0.002229   0.023708
+
+ string: finished bead  20 energy=       -113.767138
+
+ string: running bead                    21
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000021.movecs
+  output vectors  = ./h2co_zts_par_dat_000021.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      37.2s
+
+
+ Starting SCF solution at      37.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.774293400110
+      One-electron energy =   -217.110838728380
+      Two-electron energy =     71.957084540837
+ Nuclear repulsion energy =     31.379460787433
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.941963   1.065779   -0.000000  -0.016984  -0.034957
+   2 h       0.000000  -1.997362  -1.875162    0.000000   0.014895  -0.005605
+   3 c      -0.000000  -0.016675  -1.380098   -0.000000   0.004173   0.022668
+   4 o      -0.000000   0.171411   1.060142    0.000000  -0.002084   0.017894
+
+ string: finished bead  21 energy=       -113.774293
+
+ string: running bead                    22
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000022.movecs
+  output vectors  = ./h2co_zts_par_dat_000022.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      37.2s
+
+
+ Starting SCF solution at      37.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.779403999701
+      One-electron energy =   -216.989990127949
+      Two-electron energy =     71.907585917692
+ Nuclear repulsion energy =     31.303000210556
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.936382   1.200407   -0.000000  -0.010673  -0.023979
+   2 h       0.000000  -2.002171  -1.862038    0.000000   0.010189  -0.003707
+   3 c      -0.000000   0.000193  -1.413947    0.000000   0.002371   0.016217
+   4 o      -0.000000   0.168644   1.027175    0.000000  -0.001888   0.011469
+
+ string: finished bead  22 energy=       -113.779404
+
+ string: running bead                    23
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000023.movecs
+  output vectors  = ./h2co_zts_par_dat_000023.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      37.3s
+
+
+ Starting SCF solution at      37.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.782483132388
+      One-electron energy =   -216.803672800439
+      Two-electron energy =     71.828799612822
+ Nuclear repulsion energy =     31.192390055228
+
+        Time for solution =      1.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.924043   1.330762   -0.000000  -0.003722  -0.012145
+   2 h      -0.000000  -2.005232  -1.852177    0.000000   0.005466  -0.001578
+   3 c      -0.000000   0.018623  -1.452809    0.000000   0.000974   0.008660
+   4 o       0.000000   0.169343   0.991982   -0.000000  -0.002718   0.005063
+
+ string: finished bead  23 energy=       -113.782483
+
+ string: sum0,sum0_old=  0.21699466808237355       0.23448780076083314                         1 T  0.20000000000000004                         1
+ string: gmax,grms,xrms,xmax=  0.11043848306928106        2.7449111253724633E-002   4.9632663489201388E-002  0.25942350020238580     
+ string: switching to damped Verlet, stepsize=  0.20000000000000004     
+@zts     8   0.049633   0.259424   -113.8663312   -113.7027700   -113.7835161   -113.6998033   -113.7791636     40.8
+ string: Path Energy #                    8
+ string:                     1  -113.86633121957185     
+ string:                     2  -113.86436308211071     
+ string:                     3  -113.86088546875645     
+ string:                     4  -113.85477137788537     
+ string:                     5  -113.84651670907211     
+ string:                     6  -113.83585785055087     
+ string:                     7  -113.82122506260718     
+ string:                     8  -113.80291047853035     
+ string:                     9  -113.78170941379042     
+ string:                    10  -113.75881099905497     
+ string:                    11  -113.73589242056470     
+ string:                    12  -113.71590137377275     
+ string:                    13  -113.70276997162232     
+ string:                    14  -113.69980325542404     
+ string:                    15  -113.70663895963641     
+ string:                    16  -113.71948892030849     
+ string:                    17  -113.73400326798851     
+ string:                    18  -113.74716084136725     
+ string:                    19  -113.75804989962765     
+ string:                    20  -113.76713839720721     
+ string:                    21  -113.77429340010953     
+ string:                    22  -113.77940399970109     
+ string:                    23  -113.78248313238815     
+ string:                    24  -113.78351608545202     
+ string: iteration #                    9
+ string: Damped Verlet step, stepsize=  0.20000000000000004     
+ string: running bead                     2
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = ./h2co_zts_par_dat_000002.movecs
+  output vectors  = ./h2co_zts_par_dat_000002.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      40.8s
+
+
+ Starting SCF solution at      40.9s
+
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -113.864333667734
+      One-electron energy =   -217.584513517876
+      Two-electron energy =     72.296071573018
+ Nuclear repulsion energy =     31.424108277124
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.803556  -1.928232    0.000000   0.004136   0.012057
+   2 h       0.000000  -1.807841  -2.046535    0.000000  -0.015529  -0.002867
+   3 c       0.000000  -0.009286  -0.968534   -0.000000   0.005000  -0.041316
+   4 o      -0.000000  -0.000022   1.306282   -0.000000   0.006393   0.032126
+
+ string: finished bead   2 energy=       -113.864334
+ string: running bead                     3
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000003.movecs
+  output vectors  = ./h2co_zts_par_dat_000003.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      40.9s
+
+
+ Starting SCF solution at      40.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.860822608349
+      One-electron energy =   -217.903850323526
+      Two-electron energy =     72.459965440406
+ Nuclear repulsion energy =     31.583062274771
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.861178  -1.831242    0.000000   0.011073   0.021875
+   2 h       0.000000  -1.883472  -2.018346    0.000000  -0.032674  -0.004392
+   3 c      -0.000000  -0.009210  -0.968543    0.000000   0.010710  -0.023822
+   4 o      -0.000000   0.012957   1.284684   -0.000000   0.010891   0.006339
+
+ string: finished bead   3 energy=       -113.860823
+
+ string: running bead                     4
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000004.movecs
+  output vectors  = ./h2co_zts_par_dat_000004.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      40.9s
+
+
+ Starting SCF solution at      40.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.854641090348
+      One-electron energy =   -218.563758132708
+      Two-electron energy =     72.785195049112
+ Nuclear repulsion energy =     31.923921993247
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.913655  -1.739134    0.000000   0.016906   0.032288
+   2 h       0.000000  -1.945531  -1.976795    0.000000  -0.043272  -0.001625
+   3 c      -0.000000  -0.009236  -0.968625   -0.000000   0.011350   0.007445
+   4 o      -0.000000   0.025812   1.249111   -0.000000   0.015015  -0.038108
+
+ string: finished bead   4 energy=       -113.854641
+
+ string: running bead                     5
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000005.movecs
+  output vectors  = ./h2co_zts_par_dat_000005.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      40.9s
+
+
+ Starting SCF solution at      40.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.846319072817
+      One-electron energy =   -218.726083487682
+      Two-electron energy =     72.883697856789
+ Nuclear repulsion energy =     31.996066558076
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.971343  -1.590896    0.000000   0.019389   0.045852
+   2 h      -0.000000  -1.975291  -1.926877   -0.000000  -0.047323   0.004033
+   3 c      -0.000000  -0.009257  -0.968688   -0.000000   0.006348  -0.000163
+   4 o      -0.000000   0.026139   1.247748   -0.000000   0.021586  -0.049722
+
+ string: finished bead   5 energy=       -113.846319
+
+ string: running bead                     6
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000006.movecs
+  output vectors  = ./h2co_zts_par_dat_000006.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      40.9s
+
+
+ Starting SCF solution at      40.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.835583518440
+      One-electron energy =   -218.510280685346
+      Two-electron energy =     72.807557945795
+ Nuclear repulsion energy =     31.867139221111
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.022981  -1.426342    0.000000   0.017107   0.061368
+   2 h      -0.000000  -1.983418  -1.905963   -0.000000  -0.048796   0.009032
+   3 c       0.000000  -0.004059  -0.991605    0.000000   0.001222  -0.032961
+   4 o       0.000000   0.025957   1.247363    0.000000   0.030467  -0.037440
+
+ string: finished bead   6 energy=       -113.835584
+
+ string: running bead                     7
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000007.movecs
+  output vectors  = ./h2co_zts_par_dat_000007.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      40.9s
+
+
+ Starting SCF solution at      40.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.820905161393
+      One-electron energy =   -218.331592718671
+      Two-electron energy =     72.747620669034
+ Nuclear repulsion energy =     31.763066888245
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.061665  -1.242338    0.000000   0.010881   0.077634
+   2 h      -0.000000  -1.983734  -1.904591   -0.000000  -0.049946   0.011932
+   3 c       0.000000   0.004014  -1.016246   -0.000000  -0.002273  -0.059716
+   4 o      -0.000000   0.026608   1.244207    0.000000   0.041338  -0.029850
+
+ string: finished bead   7 energy=       -113.820905
+
+ string: running bead                     8
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000008.movecs
+  output vectors  = ./h2co_zts_par_dat_000008.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      40.9s
+
+
+ Starting SCF solution at      40.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.802495525091
+      One-electron energy =   -218.284792569595
+      Two-electron energy =     72.746332480469
+ Nuclear repulsion energy =     31.735964564036
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.080023  -1.041284   -0.000000   0.002449   0.093034
+   2 h      -0.000000  -1.984570  -1.904477    0.000000  -0.050112   0.013334
+   3 c      -0.000000   0.007574  -1.031195   -0.000000  -0.005905  -0.074102
+   4 o       0.000000   0.027179   1.243991    0.000000   0.053568  -0.032266
+
+ string: finished bead   8 energy=       -113.802496
+
+ string: running bead                     9
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000009.movecs
+  output vectors  = ./h2co_zts_par_dat_000009.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      40.9s
+
+
+ Starting SCF solution at      40.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.781312404613
+      One-electron energy =   -218.243992714087
+      Two-electron energy =     72.741764278427
+ Nuclear repulsion energy =     31.720916031046
+
+        Time for solution =      1.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.080198  -0.842220   -0.000000  -0.005976   0.104991
+   2 h       0.000000  -1.985890  -1.905056   -0.000000  -0.048463   0.013807
+   3 c      -0.000000   0.006266  -1.045274    0.000000  -0.010582  -0.081553
+   4 o       0.000000   0.030922   1.244259   -0.000000   0.065021  -0.037246
+
+ string: finished bead   9 energy=       -113.781312
+
+ string: running bead                    10
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000010.movecs
+  output vectors  = ./h2co_zts_par_dat_000010.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      40.9s
+
+
+ Starting SCF solution at      40.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.758364755756
+      One-electron energy =   -218.135101066179
+      Two-electron energy =     72.696080499587
+ Nuclear repulsion energy =     31.680655810835
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.068365  -0.652087   -0.000000  -0.012166   0.110456
+   2 h       0.000000  -1.986199  -1.905273    0.000000  -0.044441   0.013516
+   3 c      -0.000000   0.001751  -1.062548    0.000000  -0.015925  -0.083772
+   4 o       0.000000   0.041354   1.244674   -0.000000   0.072533  -0.040200
+
+ string: finished bead  10 energy=       -113.758365
+
+ string: running bead                    11
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000011.movecs
+  output vectors  = ./h2co_zts_par_dat_000011.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      40.9s
+
+
+ Starting SCF solution at      40.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.735500099200
+      One-electron energy =   -217.957175287155
+      Two-electron energy =     72.605378849111
+ Nuclear repulsion energy =     31.616296338844
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.045628  -0.465953   -0.000000  -0.014194   0.104863
+   2 h       0.000000  -1.986419  -1.905451   -0.000000  -0.037578   0.012244
+   3 c      -0.000000  -0.008280  -1.080842    0.000000  -0.019776  -0.077989
+   4 o       0.000000   0.051186   1.247284    0.000000   0.071548  -0.039118
+
+ string: finished bead  11 energy=       -113.735500
+
+ string: running bead                    12
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000012.movecs
+  output vectors  = ./h2co_zts_par_dat_000012.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      40.9s
+
+
+ Starting SCF solution at      40.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.715634593240
+      One-electron energy =   -217.732155637443
+      Two-electron energy =     72.475979754616
+ Nuclear repulsion energy =     31.540541289587
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.015943  -0.285752    0.000000  -0.010460   0.082507
+   2 h      -0.000000  -1.986472  -1.905502    0.000000  -0.027517   0.009541
+   3 c      -0.000000  -0.022548  -1.100701   -0.000000  -0.018644  -0.060096
+   4 o       0.000000   0.062470   1.250298    0.000000   0.056621  -0.031952
+
+ string: finished bead  12 energy=       -113.715635
+
+ string: running bead                    13
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000013.movecs
+  output vectors  = ./h2co_zts_par_dat_000013.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      40.9s
+
+
+ Starting SCF solution at      40.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.702650865857
+      One-electron energy =   -217.495769826646
+      Two-electron energy =     72.321961110980
+ Nuclear repulsion energy =     31.471157849808
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.983471  -0.113839    0.000000  -0.001491   0.040756
+   2 h      -0.000000  -1.986426  -1.905686    0.000000  -0.014487   0.005157
+   3 c      -0.000000  -0.039150  -1.123648    0.000000  -0.009537  -0.028866
+   4 o       0.000000   0.077820   1.250473   -0.000000   0.025515  -0.017047
+
+ string: finished bead  13 energy=       -113.702651
+
+ string: running bead                    14
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000014.movecs
+  output vectors  = ./h2co_zts_par_dat_000014.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      40.9s
+
+
+ Starting SCF solution at      40.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.699832488697
+      One-electron energy =   -217.295828061764
+      Two-electron energy =     72.170884322854
+ Nuclear repulsion energy =     31.425111250213
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.954402   0.041716   -0.000000   0.007415  -0.010768
+   2 h      -0.000000  -1.986536  -1.905721   -0.000000  -0.000092  -0.000157
+   3 c      -0.000000  -0.055201  -1.152956    0.000000   0.005055   0.007075
+   4 o       0.000000   0.103682   1.242563   -0.000000  -0.012378   0.003850
+
+ string: finished bead  14 energy=       -113.699832
+
+ string: running bead                    15
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000015.movecs
+  output vectors  = ./h2co_zts_par_dat_000015.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      40.9s
+
+
+ Starting SCF solution at      40.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.706738603232
+      One-electron energy =   -217.184300460384
+      Two-electron energy =     72.062733445324
+ Nuclear repulsion energy =     31.414828411828
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.935516   0.181243    0.000000   0.009427  -0.052118
+   2 h       0.000000  -1.986676  -1.905701   -0.000000   0.012396  -0.004786
+   3 c      -0.000000  -0.066167  -1.188649    0.000000   0.017284   0.033527
+   4 o      -0.000000   0.139509   1.224051   -0.000000  -0.039106   0.023377
+
+ string: finished bead  15 energy=       -113.706739
+
+ string: running bead                    16
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000016.movecs
+  output vectors  = ./h2co_zts_par_dat_000016.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      40.9s
+
+
+ Starting SCF solution at      40.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.719619634604
+      One-electron energy =   -217.173201155801
+      Two-electron energy =     72.014361595503
+ Nuclear repulsion energy =     31.439219925694
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.921489   0.325131    0.000000   0.001590  -0.072014
+   2 h       0.000000  -1.986807  -1.905548   -0.000000   0.021623  -0.007780
+   3 c      -0.000000  -0.073191  -1.223695   -0.000000   0.021306   0.045004
+   4 o       0.000000   0.170552   1.202152   -0.000000  -0.044518   0.034791
+
+ string: finished bead  16 energy=       -113.719620
+
+ string: running bead                    17
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000017.movecs
+  output vectors  = ./h2co_zts_par_dat_000017.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      40.9s
+
+
+ Starting SCF solution at      40.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.734105764544
+      One-electron energy =   -217.218594608202
+      Two-electron energy =     72.008820031697
+ Nuclear repulsion energy =     31.475668811961
+
+        Time for solution =      1.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.914656   0.480159    0.000000  -0.013751  -0.072138
+   2 h       0.000000  -1.986868  -1.905517    0.000000   0.026556  -0.009219
+   3 c       0.000000  -0.073568  -1.256845   -0.000000   0.018017   0.044793
+   4 o      -0.000000   0.189501   1.178406    0.000000  -0.030821   0.036564
+
+ string: finished bead  17 energy=       -113.734106
+
+ string: running bead                    18
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000018.movecs
+  output vectors  = ./h2co_zts_par_dat_000018.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      40.9s
+
+
+ Starting SCF solution at      40.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.747267543938
+      One-electron energy =   -217.256961247914
+      Two-electron energy =     72.015867185052
+ Nuclear repulsion energy =     31.493826518923
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.915471   0.645789   -0.000000  -0.025981  -0.063331
+   2 h      -0.000000  -1.987182  -1.903388    0.000000   0.026899  -0.009395
+   3 c       0.000000  -0.066168  -1.284350    0.000000   0.012301   0.039743
+   4 o      -0.000000   0.188378   1.155886   -0.000000  -0.013218   0.032982
+
+ string: finished bead  18 energy=       -113.747268
+
+ string: running bead                    19
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000019.movecs
+  output vectors  = ./h2co_zts_par_dat_000019.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      40.9s
+
+
+ Starting SCF solution at      40.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.758130249512
+      One-electron energy =   -217.252685299919
+      Two-electron energy =     72.013354259355
+ Nuclear repulsion energy =     31.481200791052
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.925943   0.789021    0.000000  -0.028141  -0.054256
+   2 h       0.000000  -1.988256  -1.900239   -0.000000   0.024107  -0.008429
+   3 c      -0.000000  -0.050706  -1.318817    0.000000   0.008508   0.034054
+   4 o      -0.000000   0.181911   1.122499   -0.000000  -0.004474   0.028631
+
+ string: finished bead  19 energy=       -113.758130
+
+ string: running bead                    20
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000020.movecs
+  output vectors  = ./h2co_zts_par_dat_000020.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      40.9s
+
+
+ Starting SCF solution at      40.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.767184054087
+      One-electron energy =   -217.200242416024
+      Two-electron energy =     71.992930349906
+ Nuclear repulsion energy =     31.440128012031
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.936393   0.926917    0.000000  -0.023544  -0.045047
+   2 h       0.000000  -1.991386  -1.893183   -0.000000   0.019728  -0.007143
+   3 c      -0.000000  -0.033171  -1.352415    0.000000   0.006061   0.028516
+   4 o      -0.000000   0.174859   1.088363    0.000000  -0.002244   0.023674
+
+ string: finished bead  20 energy=       -113.767184
+
+ string: running bead                    21
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000021.movecs
+  output vectors  = ./h2co_zts_par_dat_000021.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      40.8s
+
+
+ Starting SCF solution at      40.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.774311407009
+      One-electron energy =   -217.110618340371
+      Two-electron energy =     71.957015857065
+ Nuclear repulsion energy =     31.379291076296
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.939699   1.062572   -0.000000  -0.016922  -0.034953
+   2 h       0.000000  -1.995023  -1.884883    0.000000   0.014889  -0.005577
+   3 c      -0.000000  -0.015047  -1.386865   -0.000000   0.004133   0.022657
+   4 o      -0.000000   0.169167   1.053669    0.000000  -0.002100   0.017872
+
+ string: finished bead  21 energy=       -113.774311
+
+ string: running bead                    22
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000022.movecs
+  output vectors  = ./h2co_zts_par_dat_000022.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      40.8s
+
+
+ Starting SCF solution at      40.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.779401452875
+      One-electron energy =   -216.990125663091
+      Two-electron energy =     71.907665882543
+ Nuclear repulsion energy =     31.303058327673
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.933736   1.196121   -0.000000  -0.010639  -0.024002
+   2 h       0.000000  -2.000029  -1.872400    0.000000   0.010195  -0.003692
+   3 c      -0.000000   0.001619  -1.421151   -0.000000   0.002348   0.016225
+   4 o      -0.000000   0.166268   1.020231    0.000000  -0.001905   0.011469
+
+ string: finished bead  22 energy=       -113.779401
+
+ string: running bead                    23
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000023.movecs
+  output vectors  = ./h2co_zts_par_dat_000023.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      40.9s
+
+
+ Starting SCF solution at      40.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.782475337355
+      One-electron energy =   -216.804522806416
+      Two-electron energy =     71.829169803814
+ Nuclear repulsion energy =     31.192877665247
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.919674   1.328969   -0.000000  -0.003738  -0.012197
+   2 h      -0.000000  -2.004658  -1.859652    0.000000   0.005483  -0.001577
+   3 c      -0.000000   0.018489  -1.456939    0.000000   0.000966   0.008688
+   4 o       0.000000   0.165455   0.988071   -0.000000  -0.002711   0.005086
+
+ string: finished bead  23 energy=       -113.782475
+
+ string: gmax,grms,xrms,xmax=  0.11045594751645327        2.7451843140602439E-002   3.5373611409221435E-003   3.0302078304264294E-002
+@zts     9   0.003537   0.030302   -113.8663312   -113.7026509   -113.7835161   -113.6998325   -113.7790616     43.9
+ string: Path Energy #                    9
+ string:                     1  -113.86633121957185     
+ string:                     2  -113.86433366773385     
+ string:                     3  -113.86082260834897     
+ string:                     4  -113.85464109034842     
+ string:                     5  -113.84631907281729     
+ string:                     6  -113.83558351844002     
+ string:                     7  -113.82090516139274     
+ string:                     8  -113.80249552509113     
+ string:                     9  -113.78131240461312     
+ string:                    10  -113.75836475575647     
+ string:                    11  -113.73550009920029     
+ string:                    12  -113.71563459323974     
+ string:                    13  -113.70265086585735     
+ string:                    14  -113.69983248869708     
+ string:                    15  -113.70673860323170     
+ string:                    16  -113.71961963460377     
+ string:                    17  -113.73410576454357     
+ string:                    18  -113.74726754393831     
+ string:                    19  -113.75813024951196     
+ string:                    20  -113.76718405408727     
+ string:                    21  -113.77431140700941     
+ string:                    22  -113.77940145287489     
+ string:                    23  -113.78247533735464     
+ string:                    24  -113.78351608545202     
+ string: iteration #                   10
+ string: Damped Verlet step, stepsize=  0.20000000000000004     
+ string: running bead                     2
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = ./h2co_zts_par_dat_000002.movecs
+  output vectors  = ./h2co_zts_par_dat_000002.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      43.9s
+
+
+ Starting SCF solution at      43.9s
+
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -113.864341250889
+      One-electron energy =   -217.593353016097
+      Two-electron energy =     72.300339238873
+ Nuclear repulsion energy =     31.428672526335
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.805317  -1.926560    0.000000   0.004275   0.012074
+   2 h       0.000000  -1.806557  -2.046105    0.000000  -0.015446  -0.002764
+   3 c       0.000000  -0.008515  -0.967952   -0.000000   0.004756  -0.040994
+   4 o      -0.000000   0.000113   1.306446   -0.000000   0.006415   0.031684
+
+ string: finished bead   2 energy=       -113.864341
+ string: running bead                     3
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000003.movecs
+  output vectors  = ./h2co_zts_par_dat_000003.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      44.0s
+
+
+ Starting SCF solution at      44.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.860827045126
+      One-electron energy =   -217.916671686364
+      Two-electron energy =     72.466100787207
+ Nuclear repulsion energy =     31.589743854031
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.863284  -1.829237    0.000000   0.011180   0.021896
+   2 h       0.000000  -1.881417  -2.018749    0.000000  -0.032540  -0.004280
+   3 c      -0.000000  -0.008256  -0.968159    0.000000   0.010459  -0.023312
+   4 o      -0.000000   0.012366   1.284497   -0.000000   0.010900   0.005696
+
+ string: finished bead   3 energy=       -113.860827
+
+ string: running bead                     4
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000004.movecs
+  output vectors  = ./h2co_zts_par_dat_000004.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      44.0s
+
+
+ Starting SCF solution at      44.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.854635136739
+      One-electron energy =   -218.566040635918
+      Two-electron energy =     72.786449940567
+ Nuclear repulsion energy =     31.924955558612
+
+        Time for solution =      1.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.915404  -1.738265    0.000000   0.017090   0.032272
+   2 h       0.000000  -1.944064  -1.975322    0.000000  -0.043102  -0.001443
+   3 c      -0.000000  -0.008259  -0.968242   -0.000000   0.011001   0.007350
+   4 o      -0.000000   0.026799   1.249499   -0.000000   0.015010  -0.038180
+
+ string: finished bead   4 energy=       -113.854635
+
+ string: running bead                     5
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000005.movecs
+  output vectors  = ./h2co_zts_par_dat_000005.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      43.9s
+
+
+ Starting SCF solution at      44.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.846271605221
+      One-electron energy =   -218.712347255829
+      Two-electron energy =     72.877472884750
+ Nuclear repulsion energy =     31.988602765858
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.973514  -1.588568    0.000000   0.019585   0.045899
+   2 h      -0.000000  -1.973821  -1.926240   -0.000000  -0.047245   0.004093
+   3 c      -0.000000  -0.008297  -0.968288   -0.000000   0.005972  -0.001055
+   4 o      -0.000000   0.026918   1.248908   -0.000000   0.021687  -0.048937
+
+ string: finished bead   5 energy=       -113.846272
+
+ string: running bead                     6
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000006.movecs
+  output vectors  = ./h2co_zts_par_dat_000006.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      44.0s
+
+
+ Starting SCF solution at      44.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.835504896496
+      One-electron energy =   -218.498483865089
+      Two-electron energy =     72.802220754492
+ Nuclear repulsion energy =     31.860758214101
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.025021  -1.423874    0.000000   0.017257   0.061435
+   2 h      -0.000000  -1.981669  -1.905546   -0.000000  -0.048682   0.009086
+   3 c       0.000000  -0.003001  -0.991233    0.000000   0.000852  -0.033732
+   4 o       0.000000   0.026764   1.248437    0.000000   0.030573  -0.036788
+
+ string: finished bead   6 energy=       -113.835505
+
+ string: running bead                     7
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000007.movecs
+  output vectors  = ./h2co_zts_par_dat_000007.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      44.0s
+
+
+ Starting SCF solution at      44.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.820742902924
+      One-electron energy =   -218.321228699800
+      Two-electron energy =     72.742935316185
+ Nuclear repulsion energy =     31.757550480691
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.062566  -1.236715    0.000000   0.010409   0.077815
+   2 h      -0.000000  -1.982525  -1.903239   -0.000000  -0.050182   0.011822
+   3 c       0.000000   0.005697  -1.013830   -0.000000  -0.001633  -0.060388
+   4 o       0.000000   0.026629   1.247335    0.000000   0.041406  -0.029248
+
+ string: finished bead   7 energy=       -113.820743
+
+ string: running bead                     8
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000008.movecs
+  output vectors  = ./h2co_zts_par_dat_000008.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      43.9s
+
+
+ Starting SCF solution at      43.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.802330872791
+      One-electron energy =   -218.273295509266
+      Two-electron energy =     72.741003189892
+ Nuclear repulsion energy =     31.729961446583
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.079904  -1.036001   -0.000000   0.001796   0.093155
+   2 h      -0.000000  -1.983768  -1.903164    0.000000  -0.050398   0.013170
+   3 c      -0.000000   0.009047  -1.028672   -0.000000  -0.005016  -0.074741
+   4 o       0.000000   0.027149   1.247327    0.000000   0.053618  -0.031584
+
+ string: finished bead   8 energy=       -113.802331
+
+ string: running bead                     9
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000009.movecs
+  output vectors  = ./h2co_zts_par_dat_000009.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      44.0s
+
+
+ Starting SCF solution at      44.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.781096047422
+      One-electron energy =   -218.223036846348
+      Two-electron energy =     72.731988468787
+ Nuclear repulsion energy =     31.709952330139
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.079982  -0.835391   -0.000000  -0.006092   0.104975
+   2 h       0.000000  -1.986059  -1.904282   -0.000000  -0.048706   0.013652
+   3 c      -0.000000   0.006263  -1.042618    0.000000  -0.010243  -0.082324
+   4 o       0.000000   0.028352   1.247960   -0.000000   0.065042  -0.036302
+
+ string: finished bead   9 energy=       -113.781096
+
+ string: running bead                    10
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000010.movecs
+  output vectors  = ./h2co_zts_par_dat_000010.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      43.9s
+
+
+ Starting SCF solution at      43.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.758256261567
+      One-electron energy =   -218.121430748793
+      Two-electron energy =     72.689623675052
+ Nuclear repulsion energy =     31.673550812175
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.068011  -0.648215   -0.000000  -0.012186   0.110404
+   2 h       0.000000  -1.986202  -1.904299    0.000000  -0.044504   0.013426
+   3 c      -0.000000   0.001595  -1.060646    0.000000  -0.015841  -0.084252
+   4 o       0.000000   0.040329   1.247304   -0.000000   0.072531  -0.039577
+
+ string: finished bead  10 energy=       -113.758256
+
+ string: running bead                    11
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000011.movecs
+  output vectors  = ./h2co_zts_par_dat_000011.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      43.9s
+
+
+ Starting SCF solution at      43.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.735411510255
+      One-electron energy =   -217.943109695216
+      Two-electron energy =     72.598686764256
+ Nuclear repulsion energy =     31.609011420706
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.045373  -0.462263   -0.000000  -0.014166   0.104754
+   2 h       0.000000  -1.986227  -1.904479   -0.000000  -0.037619   0.012155
+   3 c      -0.000000  -0.008303  -1.078961    0.000000  -0.019713  -0.078419
+   4 o       0.000000   0.050383   1.249920    0.000000   0.071499  -0.038489
+
+ string: finished bead  11 energy=       -113.735412
+
+ string: running bead                    12
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000012.movecs
+  output vectors  = ./h2co_zts_par_dat_000012.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      43.9s
+
+
+ Starting SCF solution at      44.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.715583581177
+      One-electron energy =   -217.719414309631
+      Two-electron energy =     72.469887963140
+ Nuclear repulsion energy =     31.533942765313
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.015492  -0.282582    0.000000  -0.010394   0.082365
+   2 h      -0.000000  -1.986471  -1.904723    0.000000  -0.027546   0.009456
+   3 c      -0.000000  -0.022779  -1.099033   -0.000000  -0.018598  -0.060427
+   4 o       0.000000   0.061554   1.252647    0.000000   0.056538  -0.031395
+
+ string: finished bead  12 energy=       -113.715584
+
+ string: running bead                    13
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000013.movecs
+  output vectors  = ./h2co_zts_par_dat_000013.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      44.0s
+
+
+ Starting SCF solution at      44.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.702632084344
+      One-electron energy =   -217.485397520896
+      Two-electron energy =     72.316950065036
+ Nuclear repulsion energy =     31.465815371517
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.983121  -0.111249    0.000000  -0.001423   0.040607
+   2 h      -0.000000  -1.986427  -1.904905    0.000000  -0.014504   0.005070
+   3 c      -0.000000  -0.039349  -1.122095    0.000000  -0.009510  -0.029070
+   4 o       0.000000   0.077327   1.252579   -0.000000   0.025436  -0.016607
+
+ string: finished bead  13 energy=       -113.702632
+
+ string: running bead                    14
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000014.movecs
+  output vectors  = ./h2co_zts_par_dat_000014.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      43.9s
+
+
+ Starting SCF solution at      43.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.699836246918
+      One-electron energy =   -217.307563296887
+      Two-electron energy =     72.176421398076
+ Nuclear repulsion energy =     31.431305651893
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.953567   0.041282   -0.000000   0.007390  -0.010808
+   2 h      -0.000000  -1.986534  -1.904939   -0.000000   0.000325   0.000013
+   3 c      -0.000000  -0.056184  -1.153146    0.000000   0.004712   0.007252
+   4 o       0.000000   0.103190   1.241983   -0.000000  -0.012427   0.003544
+
+ string: finished bead  14 energy=       -113.699836
+
+ string: running bead                    15
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000015.movecs
+  output vectors  = ./h2co_zts_par_dat_000015.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      43.9s
+
+
+ Starting SCF solution at      44.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.706768883801
+      One-electron energy =   -217.192625012944
+      Two-electron energy =     72.066404838494
+ Nuclear repulsion energy =     31.419451290649
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.934484   0.183056    0.000000   0.009298  -0.052198
+   2 h       0.000000  -1.986729  -1.904717   -0.000000   0.012490  -0.004746
+   3 c      -0.000000  -0.066505  -1.187594    0.000000   0.017330   0.033800
+   4 o      -0.000000   0.138712   1.224844   -0.000000  -0.039118   0.023145
+
+ string: finished bead  15 energy=       -113.706769
+
+ string: running bead                    16
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000016.movecs
+  output vectors  = ./h2co_zts_par_dat_000016.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      44.0s
+
+
+ Starting SCF solution at      44.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.719671862720
+      One-electron energy =   -217.182799372176
+      Two-electron energy =     72.018505513152
+ Nuclear repulsion energy =     31.444621996304
+
+        Time for solution =      1.4s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.919489   0.328022    0.000000   0.001251  -0.072028
+   2 h       0.000000  -1.986897  -1.904555   -0.000000   0.021741  -0.007745
+   3 c      -0.000000  -0.073789  -1.222145    0.000000   0.021312   0.045235
+   4 o       0.000000   0.169132   1.203542   -0.000000  -0.044304   0.034538
+
+ string: finished bead  16 energy=       -113.719672
+
+ string: running bead                    17
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000017.movecs
+  output vectors  = ./h2co_zts_par_dat_000017.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      44.0s
+
+
+ Starting SCF solution at      44.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.734187680450
+      One-electron energy =   -217.217944730698
+      Two-electron energy =     72.008677893225
+ Nuclear repulsion energy =     31.475079157023
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.913793   0.484150    0.000000  -0.013433  -0.072141
+   2 h       0.000000  -1.987180  -1.904307    0.000000   0.026718  -0.009203
+   3 c       0.000000  -0.074576  -1.254714   -0.000000   0.017735   0.044788
+   4 o      -0.000000   0.187639   1.180560    0.000000  -0.031019   0.036556
+
+ string: finished bead  17 energy=       -113.734188
+
+ string: running bead                    18
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000018.movecs
+  output vectors  = ./h2co_zts_par_dat_000018.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      43.9s
+
+
+ Starting SCF solution at      43.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.747245238825
+      One-electron energy =   -217.258290243000
+      Two-electron energy =     72.016622849136
+ Nuclear repulsion energy =     31.494422155039
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.915133   0.643879   -0.000000  -0.025887  -0.063377
+   2 h      -0.000000  -1.987447  -1.903421    0.000000   0.027166  -0.009248
+   3 c       0.000000  -0.066782  -1.285739    0.000000   0.012119   0.039582
+   4 o      -0.000000   0.187969   1.154569   -0.000000  -0.013398   0.033043
+
+ string: finished bead  18 energy=       -113.747245
+
+ string: running bead                    19
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000019.movecs
+  output vectors  = ./h2co_zts_par_dat_000019.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      43.9s
+
+
+ Starting SCF solution at      43.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.758019248063
+      One-electron energy =   -217.259858362423
+      Two-electron energy =     72.016766461216
+ Nuclear repulsion energy =     31.485072653144
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.925122   0.781606    0.000000  -0.028457  -0.054374
+   2 h       0.000000  -1.988052  -1.902083   -0.000000   0.024760  -0.008049
+   3 c      -0.000000  -0.051367  -1.324214    0.000000   0.008180   0.033670
+   4 o      -0.000000   0.181791   1.117361    0.000000  -0.004483   0.028753
+
+ string: finished bead  19 energy=       -113.758019
+
+ string: running bead                    20
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000020.movecs
+  output vectors  = ./h2co_zts_par_dat_000020.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      44.0s
+
+
+ Starting SCF solution at      44.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.767080773045
+      One-electron energy =   -217.208865617317
+      Two-electron energy =     71.996976773889
+ Nuclear repulsion energy =     31.444808070383
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.934749   0.917745    0.000000  -0.024067  -0.045211
+   2 h       0.000000  -1.989074  -1.899657   -0.000000   0.020547  -0.006687
+   3 c      -0.000000  -0.032602  -1.361260    0.000000   0.005575   0.028014
+   4 o      -0.000000   0.173994   1.080108    0.000000  -0.002055   0.023884
+
+ string: finished bead  20 energy=       -113.767081
+
+ string: running bead                    21
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000021.movecs
+  output vectors  = ./h2co_zts_par_dat_000021.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      44.0s
+
+
+ Starting SCF solution at      44.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.774239365033
+      One-electron energy =   -217.118667609487
+      Two-electron energy =     71.960846382566
+ Nuclear repulsion energy =     31.383581861887
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.938058   1.053125   -0.000000  -0.017267  -0.035152
+   2 h       0.000000  -1.991686  -1.893506    0.000000   0.015670  -0.005143
+   3 c      -0.000000  -0.013673  -1.396832   -0.000000   0.003670   0.022207
+   4 o      -0.000000   0.168030   1.044298    0.000000  -0.002073   0.018088
+
+ string: finished bead  21 energy=       -113.774239
+
+ string: running bead                    22
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000022.movecs
+  output vectors  = ./h2co_zts_par_dat_000022.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      43.9s
+
+
+ Starting SCF solution at      44.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.779353726764
+      One-electron energy =   -216.998135445267
+      Two-electron energy =     71.911565919895
+ Nuclear repulsion energy =     31.307215798609
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.932392   1.185842   -0.000000  -0.010696  -0.024208
+   2 h       0.000000  -1.996075  -1.882454    0.000000   0.010957  -0.003260
+   3 c      -0.000000   0.003521  -1.432153   -0.000000   0.001935   0.015850
+   4 o      -0.000000   0.165052   1.009727    0.000000  -0.002196   0.011618
+
+ string: finished bead  22 energy=       -113.779354
+
+ string: running bead                    23
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000023.movecs
+  output vectors  = ./h2co_zts_par_dat_000023.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      44.0s
+
+
+ Starting SCF solution at      44.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.782462477023
+      One-electron energy =   -216.808640876989
+      Two-electron energy =     71.831240144439
+ Nuclear repulsion energy =     31.194938255527
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.918087   1.322026   -0.000000  -0.003631  -0.012281
+   2 h      -0.000000  -2.001562  -1.868705    0.000000   0.005938  -0.001333
+   3 c      -0.000000   0.020101  -1.465418    0.000000   0.000703   0.008487
+   4 o       0.000000   0.163956   0.979918   -0.000000  -0.003010   0.005127
+
+ string: finished bead  23 energy=       -113.782462
+
+ string: gmax,grms,xrms,xmax=  0.11040368787341603        2.7462112576735417E-002   3.3797090999196388E-003   4.2908343793842812E-002
+@zts    10   0.003380   0.042908   -113.8663312   -113.7026321   -113.7835161   -113.6998362   -113.7790144     47.1
+ string: Path Energy #                   10
+ string:                     1  -113.86633121957185     
+ string:                     2  -113.86434125088913     
+ string:                     3  -113.86082704512643     
+ string:                     4  -113.85463513673915     
+ string:                     5  -113.84627160522119     
+ string:                     6  -113.83550489649598     
+ string:                     7  -113.82074290292421     
+ string:                     8  -113.80233087279072     
+ string:                     9  -113.78109604742204     
+ string:                    10  -113.75825626156654     
+ string:                    11  -113.73541151025472     
+ string:                    12  -113.71558358117670     
+ string:                    13  -113.70263208434362     
+ string:                    14  -113.69983624691815     
+ string:                    15  -113.70676888380103     
+ string:                    16  -113.71967186272019     
+ string:                    17  -113.73418768045003     
+ string:                    18  -113.74724523882469     
+ string:                    19  -113.75801924806285     
+ string:                    20  -113.76708077304535     
+ string:                    21  -113.77423936503332     
+ string:                    22  -113.77935372676367     
+ string:                    23  -113.78246247702309     
+ string:                    24  -113.78351608545202     
+ string: iteration #                   11
+ string: Damped Verlet step, stepsize=  0.20000000000000004     
+ string: running bead                     2
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = ./h2co_zts_par_dat_000002.movecs
+  output vectors  = ./h2co_zts_par_dat_000002.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      47.2s
+
+
+ Starting SCF solution at      47.2s
+
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -113.864368753685
+      One-electron energy =   -217.609657746719
+      Two-electron energy =     72.308078271150
+ Nuclear repulsion energy =     31.437210721884
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.805839  -1.925481    0.000000   0.004378   0.012088
+   2 h       0.000000  -1.805941  -2.045237    0.000000  -0.015272  -0.002644
+   3 c       0.000000  -0.008515  -0.967175   -0.000000   0.004436  -0.040352
+   4 o      -0.000000   0.000212   1.306446   -0.000000   0.006459   0.030907
+
+ string: finished bead   2 energy=       -113.864369
+ string: running bead                     3
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000003.movecs
+  output vectors  = ./h2co_zts_par_dat_000003.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      47.2s
+
+
+ Starting SCF solution at      47.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.860842012159
+      One-electron energy =   -217.941901449096
+      Two-electron energy =     72.478141245886
+ Nuclear repulsion energy =     31.602918191050
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.864051  -1.827082    0.000000   0.011264   0.021977
+   2 h       0.000000  -1.880318  -2.018040    0.000000  -0.032270  -0.004067
+   3 c      -0.000000  -0.008455  -0.967387    0.000000   0.010066  -0.022391
+   4 o      -0.000000   0.011359   1.284184   -0.000000   0.010940   0.004480
+
+ string: finished bead   3 energy=       -113.860842
+
+ string: running bead                     4
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000004.movecs
+  output vectors  = ./h2co_zts_par_dat_000004.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      47.2s
+
+
+ Starting SCF solution at      47.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.854658672839
+      One-electron energy =   -218.566922253159
+      Two-electron energy =     72.787215073541
+ Nuclear repulsion energy =     31.925048506779
+
+        Time for solution =      1.4s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.916441  -1.734804    0.000000   0.017090   0.032370
+   2 h       0.000000  -1.942072  -1.974216    0.000000  -0.042735  -0.001157
+   3 c      -0.000000  -0.008285  -0.967474   -0.000000   0.010600   0.006685
+   4 o      -0.000000   0.025042   1.250680   -0.000000   0.015044  -0.037898
+
+ string: finished bead   4 energy=       -113.854659
+
+ string: running bead                     5
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000005.movecs
+  output vectors  = ./h2co_zts_par_dat_000005.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      47.2s
+
+
+ Starting SCF solution at      47.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.846237003303
+      One-electron energy =   -218.696272865605
+      Two-electron energy =     72.870283766133
+ Nuclear repulsion energy =     31.979752096169
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.974862  -1.584520    0.000000   0.019540   0.046092
+   2 h      -0.000000  -1.971779  -1.927787   -0.000000  -0.047026   0.004168
+   3 c      -0.000000  -0.008242  -0.968683   -0.000000   0.005597  -0.002486
+   4 o      -0.000000   0.025160   1.249694   -0.000000   0.021889  -0.047775
+
+ string: finished bead   5 energy=       -113.846237
+
+ string: running bead                     6
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000006.movecs
+  output vectors  = ./h2co_zts_par_dat_000006.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      47.2s
+
+
+ Starting SCF solution at      47.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.835414066000
+      One-electron energy =   -218.485404460539
+      Two-electron energy =     72.796405077082
+ Nuclear repulsion energy =     31.853585317458
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.024119  -1.420599    0.000000   0.017155   0.061644
+   2 h      -0.000000  -1.981506  -1.905526   -0.000000  -0.048407   0.009184
+   3 c       0.000000  -0.004381  -0.991243    0.000000   0.000488  -0.034986
+   4 o       0.000000   0.025199   1.249507    0.000000   0.030764  -0.035842
+
+ string: finished bead   6 energy=       -113.835414
+
+ string: running bead                     7
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000007.movecs
+  output vectors  = ./h2co_zts_par_dat_000007.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      47.2s
+
+
+ Starting SCF solution at      47.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.820541993918
+      One-electron energy =   -218.302631193630
+      Two-electron energy =     72.734340905589
+ Nuclear repulsion energy =     31.747748294123
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.061505  -1.231912    0.000000   0.009728   0.078057
+   2 h      -0.000000  -1.982939  -1.904415   -0.000000  -0.050533   0.011576
+   3 c       0.000000   0.005899  -1.013031   -0.000000  -0.000735  -0.061424
+   4 o       0.000000   0.025069   1.249292    0.000000   0.041540  -0.028208
+
+ string: finished bead   7 energy=       -113.820542
+
+ string: running bead                     8
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000008.movecs
+  output vectors  = ./h2co_zts_par_dat_000008.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      47.2s
+
+
+ Starting SCF solution at      47.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.802076283408
+      One-electron energy =   -218.252090287369
+      Two-electron energy =     72.731090313869
+ Nuclear repulsion energy =     31.718923690092
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.077925  -1.031290   -0.000000   0.001138   0.093319
+   2 h      -0.000000  -1.984922  -1.904536    0.000000  -0.050755   0.012876
+   3 c      -0.000000   0.008528  -1.027903   -0.000000  -0.004153  -0.075691
+   4 o       0.000000   0.025213   1.249355    0.000000   0.053770  -0.030503
+
+ string: finished bead   8 energy=       -113.802076
+
+ string: running bead                     9
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000009.movecs
+  output vectors  = ./h2co_zts_par_dat_000009.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      47.2s
+
+
+ Starting SCF solution at      47.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.780821605189
+      One-electron energy =   -218.191816717978
+      Two-electron energy =     72.717362032713
+ Nuclear repulsion energy =     31.693633080076
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.080525  -0.829112   -0.000000  -0.006211   0.104966
+   2 h       0.000000  -1.985094  -1.904673   -0.000000  -0.048887   0.013446
+   3 c      -0.000000   0.007067  -1.041023    0.000000  -0.010012  -0.083555
+   4 o       0.000000   0.027234   1.251209   -0.000000   0.065110  -0.034856
+
+ string: finished bead   9 energy=       -113.780822
+
+ string: running bead                    10
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000010.movecs
+  output vectors  = ./h2co_zts_par_dat_000010.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      47.2s
+
+
+ Starting SCF solution at      47.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.757991384806
+      One-electron energy =   -218.098085074018
+      Two-electron energy =     72.678528314246
+ Nuclear repulsion energy =     31.661565374965
+
+        Time for solution =      1.4s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.068388  -0.643761   -0.000000  -0.012237   0.110334
+   2 h       0.000000  -1.985230  -1.904695    0.000000  -0.044572   0.013233
+   3 c      -0.000000   0.002303  -1.059612    0.000000  -0.015772  -0.084995
+   4 o       0.000000   0.040538   1.249612   -0.000000   0.072581  -0.038571
+
+ string: finished bead  10 energy=       -113.757991
+
+ string: running bead                    11
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000011.movecs
+  output vectors  = ./h2co_zts_par_dat_000011.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      47.2s
+
+
+ Starting SCF solution at      47.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.735187870755
+      One-electron energy =   -217.919671699915
+      Two-electron energy =     72.587386224622
+ Nuclear repulsion energy =     31.597097604538
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.045429  -0.458236   -0.000000  -0.014136   0.104535
+   2 h       0.000000  -1.985253  -1.904876   -0.000000  -0.037600   0.011961
+   3 c      -0.000000  -0.007868  -1.077969    0.000000  -0.019703  -0.079025
+   4 o       0.000000   0.050643   1.252225    0.000000   0.071438  -0.037471
+
+ string: finished bead  11 energy=       -113.735188
+
+ string: running bead                    12
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000012.movecs
+  output vectors  = ./h2co_zts_par_dat_000012.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      47.2s
+
+
+ Starting SCF solution at      47.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.715402692940
+      One-electron energy =   -217.697584409604
+      Two-electron energy =     72.459185471399
+ Nuclear repulsion energy =     31.522996245265
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.015892  -0.278888    0.000000  -0.010276   0.081941
+   2 h      -0.000000  -1.985296  -1.905119    0.000000  -0.027511   0.009269
+   3 c      -0.000000  -0.022002  -1.098309   -0.000000  -0.018505  -0.060769
+   4 o       0.000000   0.062197   1.254598    0.000000   0.056292  -0.030441
+
+ string: finished bead  12 energy=       -113.715403
+
+ string: running bead                    13
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000013.movecs
+  output vectors  = ./h2co_zts_par_dat_000013.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      47.2s
+
+
+ Starting SCF solution at      47.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.702555333677
+      One-electron energy =   -217.468686303340
+      Two-electron energy =     72.308486485080
+ Nuclear repulsion energy =     31.457644484583
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.983667  -0.108504    0.000000  -0.001300   0.040065
+   2 h      -0.000000  -1.985257  -1.905297    0.000000  -0.014428   0.004883
+   3 c      -0.000000  -0.038544  -1.121606    0.000000  -0.009389  -0.029115
+   4 o       0.000000   0.078547   1.254021   -0.000000   0.025118  -0.015832
+
+ string: finished bead  13 energy=       -113.702555
+
+ string: running bead                    14
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000014.movecs
+  output vectors  = ./h2co_zts_par_dat_000014.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      47.2s
+
+
+ Starting SCF solution at      47.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.699858196401
+      One-electron energy =   -217.317530055766
+      Two-electron energy =     72.180622402339
+ Nuclear repulsion energy =     31.437049457026
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.953842   0.041336   -0.000000   0.007364  -0.011169
+   2 h      -0.000000  -1.985363  -1.905330   -0.000000   0.000739   0.000032
+   3 c      -0.000000  -0.056027  -1.153836    0.000000   0.004514   0.007772
+   4 o       0.000000   0.104468   1.240960   -0.000000  -0.012617   0.003364
+
+ string: finished bead  14 energy=       -113.699858
+
+ string: running bead                    15
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000015.movecs
+  output vectors  = ./h2co_zts_par_dat_000015.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      47.2s
+
+
+ Starting SCF solution at      47.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.706835975023
+      One-electron energy =   -217.199534607369
+      Two-electron energy =     72.069224278806
+ Nuclear repulsion energy =     31.423474353540
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.933861   0.184200    0.000000   0.009124  -0.052398
+   2 h       0.000000  -1.985646  -1.905288   -0.000000   0.012678  -0.004675
+   3 c      -0.000000  -0.065942  -1.188244   -0.000000   0.017382   0.034017
+   4 o      -0.000000   0.138471   1.224195   -0.000000  -0.039184   0.023055
+
+ string: finished bead  15 energy=       -113.706836
+
+ string: running bead                    16
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000016.movecs
+  output vectors  = ./h2co_zts_par_dat_000016.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      47.2s
+
+
+ Starting SCF solution at      47.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.719768310434
+      One-electron energy =   -217.194444136302
+      Two-electron energy =     72.023384585156
+ Nuclear repulsion energy =     31.451291240713
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.917902   0.329495    0.000000   0.000682  -0.072066
+   2 h       0.000000  -1.985852  -1.905121   -0.000000   0.021978  -0.007665
+   3 c      -0.000000  -0.073448  -1.222627    0.000000   0.021286   0.045421
+   4 o       0.000000   0.168764   1.203029   -0.000000  -0.043946   0.034311
+
+ string: finished bead  16 energy=       -113.719768
+
+ string: running bead                    17
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000017.movecs
+  output vectors  = ./h2co_zts_par_dat_000017.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      47.2s
+
+
+ Starting SCF solution at      47.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.734322718621
+      One-electron energy =   -217.220795291977
+      Two-electron energy =     72.010097029709
+ Nuclear repulsion energy =     31.476375543647
+
+        Time for solution =      1.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.913469   0.487128    0.000000  -0.013274  -0.072107
+   2 h       0.000000  -1.986002  -1.905040    0.000000   0.027081  -0.009115
+   3 c       0.000000  -0.074589  -1.254732   -0.000000   0.017264   0.044729
+   4 o      -0.000000   0.186481   1.180617    0.000000  -0.031071   0.036493
+
+ string: finished bead  17 energy=       -113.734323
+
+ string: running bead                    18
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000018.movecs
+  output vectors  = ./h2co_zts_par_dat_000018.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      47.2s
+
+
+ Starting SCF solution at      47.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.747314522344
+      One-electron energy =   -217.259219096951
+      Two-electron energy =     72.017137274048
+ Nuclear repulsion energy =     31.494767300559
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.915138   0.645601   -0.000000  -0.025866  -0.063330
+   2 h      -0.000000  -1.986206  -1.903422    0.000000   0.027449  -0.009134
+   3 c       0.000000  -0.066283  -1.285885    0.000000   0.011789   0.039394
+   4 o      -0.000000   0.187677   1.154627   -0.000000  -0.013373   0.033070
+
+ string: finished bead  18 energy=       -113.747315
+
+ string: running bead                    19
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000019.movecs
+  output vectors  = ./h2co_zts_par_dat_000019.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      47.2s
+
+
+ Starting SCF solution at      47.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.757974213686
+      One-electron energy =   -217.266385262606
+      Two-electron energy =     72.019985826919
+ Nuclear repulsion energy =     31.488425222001
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.926082   0.776587    0.000000  -0.028713  -0.054385
+   2 h       0.000000  -1.986674  -1.902118   -0.000000   0.025590  -0.007687
+   3 c      -0.000000  -0.051239  -1.327998    0.000000   0.007531   0.033199
+   4 o      -0.000000   0.183341   1.113786    0.000000  -0.004409   0.028873
+
+ string: finished bead  19 energy=       -113.757974
+
+ string: running bead                    20
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000020.movecs
+  output vectors  = ./h2co_zts_par_dat_000020.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      47.2s
+
+
+ Starting SCF solution at      47.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.766967630823
+      One-electron energy =   -217.216852388549
+      Two-electron energy =     72.000753293431
+ Nuclear repulsion energy =     31.449131464295
+
+        Time for solution =      1.4s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.935312   0.908339    0.000000  -0.024742  -0.045355
+   2 h       0.000000  -1.987293  -1.900935   -0.000000   0.021568  -0.006141
+   3 c      -0.000000  -0.032270  -1.368187    0.000000   0.004969   0.027275
+   4 o      -0.000000   0.175681   1.073800    0.000000  -0.001794   0.024222
+
+ string: finished bead  20 energy=       -113.766968
+
+ string: running bead                    21
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000021.movecs
+  output vectors  = ./h2co_zts_par_dat_000021.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      47.2s
+
+
+ Starting SCF solution at      47.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.774142361972
+      One-electron energy =   -217.127534111967
+      Two-electron energy =     71.965101439229
+ Nuclear repulsion energy =     31.388290310766
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.938927   1.040784   -0.000000  -0.017815  -0.035391
+   2 h       0.000000  -1.988108  -1.898899    0.000000   0.016796  -0.004531
+   3 c      -0.000000  -0.012131  -1.407376   -0.000000   0.003013   0.021438
+   4 o      -0.000000   0.169620   1.034507    0.000000  -0.001994   0.018484
+
+ string: finished bead  21 energy=       -113.774142
+
+ string: running bead                    22
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000022.movecs
+  output vectors  = ./h2co_zts_par_dat_000022.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      47.2s
+
+
+ Starting SCF solution at      47.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.779283727571
+      One-electron energy =   -217.008294905569
+      Two-electron energy =     71.916561270329
+ Nuclear repulsion energy =     31.312449907669
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.933840   1.170766   -0.000000  -0.010824  -0.024487
+   2 h       0.000000  -1.990654  -1.892217    0.000000   0.012107  -0.002614
+   3 c      -0.000000   0.006480  -1.446142   -0.000000   0.001314   0.015201
+   4 o      -0.000000   0.166503   0.996393    0.000000  -0.002597   0.011901
+
+ string: finished bead  22 energy=       -113.779284
+
+ string: running bead                    23
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000023.movecs
+  output vectors  = ./h2co_zts_par_dat_000023.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      47.2s
+
+
+ Starting SCF solution at      47.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.782432974328
+      One-electron energy =   -216.818615033792
+      Two-electron energy =     71.836181468841
+ Nuclear repulsion energy =     31.200000590623
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.919877   1.308346   -0.000000  -0.003433  -0.012460
+   2 h      -0.000000  -1.996605  -1.878630    0.000000   0.006799  -0.000824
+   3 c      -0.000000   0.023071  -1.478376    0.000000   0.000293   0.008134
+   4 o       0.000000   0.165240   0.967233   -0.000000  -0.003659   0.005150
+
+ string: finished bead  23 energy=       -113.782433
+
+ string: gmax,grms,xrms,xmax=  0.11033385313929833        2.7461729159874410E-002   3.4132307137015034E-003   5.4023727667065834E-002
+ string: switching to fixed  point, stepsize=  0.20000000000000004     
+@zts    11   0.003413   0.054024   -113.8663312   -113.7025553   -113.7835161   -113.6998582   -113.7789519     50.4
+ string: Path Energy #                   11
+ string:                     1  -113.86633121957185     
+ string:                     2  -113.86436875368460     
+ string:                     3  -113.86084201215935     
+ string:                     4  -113.85465867283881     
+ string:                     5  -113.84623700330314     
+ string:                     6  -113.83541406599963     
+ string:                     7  -113.82054199391770     
+ string:                     8  -113.80207628340824     
+ string:                     9  -113.78082160518942     
+ string:                    10  -113.75799138480636     
+ string:                    11  -113.73518787075460     
+ string:                    12  -113.71540269293973     
+ string:                    13  -113.70255533367684     
+ string:                    14  -113.69985819640090     
+ string:                    15  -113.70683597502305     
+ string:                    16  -113.71976831043362     
+ string:                    17  -113.73432271862127     
+ string:                    18  -113.74731452234431     
+ string:                    19  -113.75797421368610     
+ string:                    20  -113.76696763082251     
+ string:                    21  -113.77414236197168     
+ string:                    22  -113.77928372757114     
+ string:                    23  -113.78243297432812     
+ string:                    24  -113.78351608545202     
+ string: iteration #                   12
+ string: Fixed Point step
+ string: <g|s>=   9.0497588214035630E-003
+ string: <s|s>=   9.0497588214035630E-003
+ string: running bead                     2
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = ./h2co_zts_par_dat_000002.movecs
+  output vectors  = ./h2co_zts_par_dat_000002.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      50.5s
+
+
+ Starting SCF solution at      50.5s
+
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -113.864696017664
+      One-electron energy =   -217.872759177101
+      Two-electron energy =     72.431570125154
+ Nuclear repulsion energy =     31.576493034282
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.819174  -1.907564    0.000000   0.005759   0.011922
+   2 h       0.000000  -1.798321  -2.040244    0.000000  -0.015989  -0.002907
+   3 c      -0.000000  -0.002485  -0.951893   -0.000000   0.003552  -0.025153
+   4 o      -0.000000   0.000205   1.306461   -0.000000   0.006679   0.016138
+
+ string: finished bead   2 energy=       -113.864696
+ string: running bead                     3
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000003.movecs
+  output vectors  = ./h2co_zts_par_dat_000003.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      50.5s
+
+
+ Starting SCF solution at      50.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.860712617286
+      One-electron energy =   -218.093375277314
+      Two-electron energy =     72.550240919546
+ Nuclear repulsion energy =     31.682421740482
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.880970  -1.798368    0.000000   0.012533   0.022321
+   2 h       0.000000  -1.867786  -2.009865    0.000000  -0.031764  -0.003424
+   3 c      -0.000000  -0.002278  -0.951986   -0.000000   0.007916  -0.014904
+   4 o      -0.000000   0.007206   1.291850   -0.000000   0.011316  -0.003994
+
+ string: finished bead   3 energy=       -113.860713
+
+ string: running bead                     4
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000004.movecs
+  output vectors  = ./h2co_zts_par_dat_000004.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      50.5s
+
+
+ Starting SCF solution at      50.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.854351880142
+      One-electron energy =   -218.438288845606
+      Two-electron energy =     72.730120748376
+ Nuclear repulsion energy =     31.853816217088
+
+        Time for solution =      1.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.937303  -1.683420    0.000000   0.017472   0.033700
+   2 h      -0.000000  -1.922793  -1.964079    0.000000  -0.041409   0.000019
+   3 c      -0.000000  -0.002019  -0.952173   -0.000000   0.007882  -0.004655
+   4 o      -0.000000   0.012919   1.275143   -0.000000   0.016055  -0.029063
+
+ string: finished bead   4 energy=       -113.854352
+
+ string: running bead                     5
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000005.movecs
+  output vectors  = ./h2co_zts_par_dat_000005.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      50.5s
+
+
+ Starting SCF solution at      50.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.845729841526
+      One-electron energy =   -218.522732824258
+      Two-electron energy =     72.792341568859
+ Nuclear repulsion energy =     31.884661413873
+
+        Time for solution =      1.4s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.992416  -1.530681    0.000000   0.018900   0.047746
+   2 h      -0.000000  -1.950974  -1.920755   -0.000000  -0.045630   0.005126
+   3 c       0.000000  -0.001186  -0.955481   -0.000000   0.003637  -0.016962
+   4 o      -0.000000   0.013026   1.274944    0.000000   0.023093  -0.035911
+
+ string: finished bead   5 energy=       -113.845730
+
+ string: running bead                     6
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000006.movecs
+  output vectors  = ./h2co_zts_par_dat_000006.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      50.5s
+
+
+ Starting SCF solution at      50.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.834282600724
+      One-electron energy =   -218.458493918132
+      Two-electron energy =     72.786371218769
+ Nuclear repulsion energy =     31.837840098639
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.038109  -1.359274   -0.000000   0.015440   0.063640
+   2 h      -0.000000  -1.961424  -1.899254   -0.000000  -0.047756   0.009357
+   3 c       0.000000   0.003990  -0.970217    0.000000   0.000058  -0.039728
+   4 o       0.000000   0.012879   1.274378    0.000000   0.032258  -0.033270
+
+ string: finished bead   6 energy=       -113.834283
+
+ string: running bead                     7
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000007.movecs
+  output vectors  = ./h2co_zts_par_dat_000007.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      50.5s
+
+
+ Starting SCF solution at      50.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.819113909369
+      One-electron energy =   -218.400170898243
+      Two-electron energy =     72.782056668369
+ Nuclear repulsion energy =     31.799000320504
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.069298  -1.168140    0.000000   0.007874   0.080084
+   2 h      -0.000000  -1.966247  -1.894238   -0.000000  -0.049837   0.011458
+   3 c       0.000000   0.011111  -0.984985   -0.000000  -0.001522  -0.058603
+   4 o       0.000000   0.012960   1.274121    0.000000   0.043485  -0.032940
+
+ string: finished bead   7 energy=       -113.819114
+
+ string: running bead                     8
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000008.movecs
+  output vectors  = ./h2co_zts_par_dat_000008.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      50.5s
+
+
+ Starting SCF solution at      50.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.800486221684
+      One-electron energy =   -218.372073980528
+      Two-electron energy =     72.788753453595
+ Nuclear repulsion energy =     31.782834305248
+
+        Time for solution =      1.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.084045  -0.967119   -0.000000  -0.000722   0.095017
+   2 h      -0.000000  -1.967284  -1.894960    0.000000  -0.050042   0.012596
+   3 c      -0.000000   0.014393  -0.998364   -0.000000  -0.005075  -0.071053
+   4 o       0.000000   0.013101   1.274087    0.000000   0.055839  -0.036560
+
+ string: finished bead   8 energy=       -113.800486
+
+ string: running bead                     9
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000009.movecs
+  output vectors  = ./h2co_zts_par_dat_000009.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      50.5s
+
+
+ Starting SCF solution at      50.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.779300459342
+      One-electron energy =   -218.302627160667
+      Two-electron energy =     72.769866640186
+ Nuclear repulsion energy =     31.753460061140
+
+        Time for solution =      1.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.082406  -0.771133   -0.000000  -0.008408   0.106115
+   2 h       0.000000  -1.968787  -1.895605   -0.000000  -0.048164   0.013073
+   3 c      -0.000000   0.012528  -1.013111    0.000000  -0.010351  -0.079000
+   4 o       0.000000   0.016553   1.274774   -0.000000   0.066923  -0.040188
+
+ string: finished bead   9 energy=       -113.779300
+
+ string: running bead                    10
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000010.movecs
+  output vectors  = ./h2co_zts_par_dat_000010.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      50.5s
+
+
+ Starting SCF solution at      50.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.756557104058
+      One-electron energy =   -218.172910740018
+      Two-electron energy =     72.713341331363
+ Nuclear repulsion energy =     31.703012304597
+
+        Time for solution =      1.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.068844  -0.588997   -0.000000  -0.014157   0.110650
+   2 h      -0.000000  -1.969287  -1.895597    0.000000  -0.043860   0.012838
+   3 c      -0.000000   0.008350  -1.032980    0.000000  -0.015738  -0.081571
+   4 o       0.000000   0.030412   1.273723   -0.000000   0.073755  -0.041917
+
+ string: finished bead  10 energy=       -113.756557
+
+ string: running bead                    11
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000011.movecs
+  output vectors  = ./h2co_zts_par_dat_000011.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      50.5s
+
+
+ Starting SCF solution at      50.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.733913848163
+      One-electron energy =   -217.968977051788
+      Two-electron energy =     72.609280987641
+ Nuclear repulsion energy =     31.625782215984
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.047068  -0.411551   -0.000000  -0.015418   0.103873
+   2 h       0.000000  -1.969338  -1.895737   -0.000000  -0.036803   0.011605
+   3 c      -0.000000   0.000070  -1.055255    0.000000  -0.019466  -0.076018
+   4 o       0.000000   0.045888   1.273691   -0.000000   0.071687  -0.039460
+
+ string: finished bead  11 energy=       -113.733914
+
+ string: running bead                    12
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000012.movecs
+  output vectors  = ./h2co_zts_par_dat_000012.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      50.5s
+
+
+ Starting SCF solution at      50.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.714483310200
+      One-electron energy =   -217.726209363548
+      Two-electron energy =     72.470315162565
+ Nuclear repulsion energy =     31.541410890783
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.019748  -0.241280    0.000000  -0.010793   0.080163
+   2 h      -0.000000  -1.969546  -1.895830    0.000000  -0.026583   0.008929
+   3 c      -0.000000  -0.012285  -1.079848   -0.000000  -0.018050  -0.057838
+   4 o       0.000000   0.063758   1.272805    0.000000   0.055426  -0.031254
+
+ string: finished bead  12 energy=       -113.714483
+
+ string: running bead                    13
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000013.movecs
+  output vectors  = ./h2co_zts_par_dat_000013.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      50.5s
+
+
+ Starting SCF solution at      50.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.702194754232
+      One-electron energy =   -217.484751213618
+      Two-electron energy =     72.313064163183
+ Nuclear repulsion energy =     31.469492296202
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.991431  -0.083239    0.000000  -0.001324   0.037673
+   2 h      -0.000000  -1.969955  -1.895685    0.000000  -0.013402   0.004640
+   3 c      -0.000000  -0.026972  -1.108668    0.000000  -0.008852  -0.026515
+   4 o       0.000000   0.087977   1.267189   -0.000000   0.023577  -0.015798
+
+ string: finished bead  13 energy=       -113.702195
+
+ string: running bead                    14
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000014.movecs
+  output vectors  = ./h2co_zts_par_dat_000014.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      50.5s
+
+
+ Starting SCF solution at      50.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.699974571282
+      One-electron energy =   -217.309758063379
+      Two-electron energy =     72.174350826509
+ Nuclear repulsion energy =     31.435432665589
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.965845   0.057703   -0.000000   0.007271  -0.013132
+   2 h      -0.000000  -1.970361  -1.895547    0.000000   0.001450  -0.000208
+   3 c      -0.000000  -0.042449  -1.144438    0.000000   0.005012   0.008894
+   4 o       0.000000   0.120038   1.251527   -0.000000  -0.013733   0.004446
+
+ string: finished bead  14 energy=       -113.699975
+
+ string: running bead                    15
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000015.movecs
+  output vectors  = ./h2co_zts_par_dat_000015.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      50.5s
+
+
+ Starting SCF solution at      50.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.707162618715
+      One-electron energy =   -217.192361750220
+      Two-electron energy =     72.064214550267
+ Nuclear repulsion energy =     31.420984581239
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.948551   0.195691    0.000000   0.008816  -0.053377
+   2 h      -0.000000  -1.970699  -1.895354   -0.000000   0.013368  -0.004803
+   3 c      -0.000000  -0.051950  -1.180393    0.000000   0.017241   0.034225
+   4 o      -0.000000   0.156607   1.232895   -0.000000  -0.039425   0.023954
+
+ string: finished bead  15 energy=       -113.707163
+
+ string: running bead                    16
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000016.movecs
+  output vectors  = ./h2co_zts_par_dat_000016.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      50.5s
+
+
+ Starting SCF solution at      50.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.720081427040
+      One-electron energy =   -217.178525220654
+      Two-electron energy =     72.015384692877
+ Nuclear repulsion energy =     31.443059100736
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.935560   0.338226    0.000000   0.000542  -0.072268
+   2 h       0.000000  -1.971015  -1.895007   -0.000000   0.022375  -0.007744
+   3 c      -0.000000  -0.058578  -1.215571    0.000000   0.020881   0.044878
+   4 o       0.000000   0.188142   1.210897   -0.000000  -0.043799   0.035134
+
+ string: finished bead  16 energy=       -113.720081
+
+ string: running bead                    17
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000017.movecs
+  output vectors  = ./h2co_zts_par_dat_000017.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      50.5s
+
+
+ Starting SCF solution at      50.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.734573945095
+      One-electron energy =   -217.198506173786
+      Two-electron energy =     71.999694800117
+ Nuclear repulsion energy =     31.464237428573
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.930806   0.497875    0.000000  -0.013014  -0.072053
+   2 h       0.000000  -1.971322  -1.894608    0.000000   0.027177  -0.009152
+   3 c       0.000000  -0.059536  -1.246321   -0.000000   0.016948   0.043959
+   4 o      -0.000000   0.203529   1.190054    0.000000  -0.031111   0.037246
+
+ string: finished bead  17 energy=       -113.734574
+
+ string: running bead                    18
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000018.movecs
+  output vectors  = ./h2co_zts_par_dat_000018.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      50.5s
+
+
+ Starting SCF solution at      50.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.747535841428
+      One-electron energy =   -217.221729097377
+      Two-electron energy =     72.000358239990
+ Nuclear repulsion energy =     31.473835015959
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.933934   0.660812   -0.000000  -0.024172  -0.063412
+   2 h      -0.000000  -1.971938  -1.888502    0.000000   0.027398  -0.009180
+   3 c       0.000000  -0.051427  -1.272539    0.000000   0.011499   0.038477
+   4 o      -0.000000   0.203652   1.169215   -0.000000  -0.014725   0.034115
+
+ string: finished bead  18 energy=       -113.747536
+
+ string: running bead                    19
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000019.movecs
+  output vectors  = ./h2co_zts_par_dat_000019.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      50.5s
+
+
+ Starting SCF solution at      50.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.758210604732
+      One-electron energy =   -217.224186061251
+      Two-electron energy =     72.001081054895
+ Nuclear repulsion energy =     31.464894401625
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.944445   0.798088    0.000000  -0.026482  -0.054398
+   2 h       0.000000  -1.973199  -1.882873   -0.000000   0.025292  -0.007846
+   3 c      -0.000000  -0.036902  -1.308959    0.000000   0.007440   0.032442
+   4 o      -0.000000   0.198173   1.134012   -0.000000  -0.006250   0.029801
+
+ string: finished bead  19 energy=       -113.758211
+
+ string: running bead                    20
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000020.movecs
+  output vectors  = ./h2co_zts_par_dat_000020.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      50.5s
+
+
+ Starting SCF solution at      50.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.767133479810
+      One-electron energy =   -217.180617934980
+      Two-electron energy =     71.984569456363
+ Nuclear repulsion energy =     31.428914998807
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.953078   0.930627    0.000000  -0.022577  -0.045264
+   2 h       0.000000  -1.974740  -1.879216   -0.000000   0.021301  -0.006274
+   3 c      -0.000000  -0.018795  -1.347188    0.000000   0.004974   0.026706
+   4 o      -0.000000   0.190192   1.095661    0.000000  -0.003698   0.024833
+
+ string: finished bead  20 energy=       -113.767133
+
+ string: running bead                    21
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000021.movecs
+  output vectors  = ./h2co_zts_par_dat_000021.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      50.5s
+
+
+ Starting SCF solution at      50.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.774237719670
+      One-electron energy =   -217.097538120333
+      Two-electron energy =     71.951624172286
+ Nuclear repulsion energy =     31.371676228377
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.955213   1.063900   -0.000000  -0.016133  -0.035213
+   2 h       0.000000  -1.976299  -1.875763    0.000000   0.016537  -0.004638
+   3 c      -0.000000   0.000584  -1.385029   -0.000000   0.003111   0.020973
+   4 o      -0.000000   0.183339   1.057597    0.000000  -0.003515   0.018878
+
+ string: finished bead  21 energy=       -113.774238
+
+ string: running bead                    22
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000022.movecs
+  output vectors  = ./h2co_zts_par_dat_000022.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      50.5s
+
+
+ Starting SCF solution at      50.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.779332050780
+      One-electron energy =   -216.983639723028
+      Two-electron energy =     71.905339556347
+ Nuclear repulsion energy =     31.298968115901
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.948257   1.193438   -0.000000  -0.009722  -0.024293
+   2 h       0.000000  -1.977531  -1.872456    0.000000   0.011810  -0.002712
+   3 c      -0.000000   0.020235  -1.425482    0.000000   0.001488   0.014808
+   4 o      -0.000000   0.179306   1.017863    0.000000  -0.003576   0.012197
+
+ string: finished bead  22 energy=       -113.779332
+
+ string: running bead                    23
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000023.movecs
+  output vectors  = ./h2co_zts_par_dat_000023.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      50.5s
+
+
+ Starting SCF solution at      50.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.782445637588
+      One-electron energy =   -216.804902251804
+      Two-electron energy =     71.829760703259
+ Nuclear repulsion energy =     31.192695910957
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.934058   1.324636   -0.000000  -0.003295  -0.012389
+   2 h      -0.000000  -1.979140  -1.868504    0.000000   0.006578  -0.000903
+   3 c      -0.000000   0.040596  -1.465408    0.000000   0.000408   0.007839
+   4 o       0.000000   0.179710   0.980970   -0.000000  -0.003691   0.005453
+
+ string: finished bead  23 energy=       -113.782446
+
+ string: sum0,sum0_old=  0.21313595925128875       0.21699466808237355                         1 T  0.20000000000000004                         1
+ string: gmax,grms,xrms,xmax=  0.11064984721526994        2.7203959529211456E-002   2.4030992281890581E-002  0.14218591531339519     
+ string: switching to damped Verlet, stepsize=  0.20000000000000004     
+@zts    12   0.024031   0.142186   -113.8663312   -113.7021948   -113.7835161   -113.6999746   -113.7785982     53.8
+ string: Path Energy #                   12
+ string:                     1  -113.86633121957185     
+ string:                     2  -113.86469601766407     
+ string:                     3  -113.86071261728577     
+ string:                     4  -113.85435188014193     
+ string:                     5  -113.84572984152615     
+ string:                     6  -113.83428260072392     
+ string:                     7  -113.81911390936912     
+ string:                     8  -113.80048622168414     
+ string:                     9  -113.77930045934164     
+ string:                    10  -113.75655710405765     
+ string:                    11  -113.73391384816313     
+ string:                    12  -113.71448331019990     
+ string:                    13  -113.70219475423222     
+ string:                    14  -113.69997457128170     
+ string:                    15  -113.70716261871479     
+ string:                    16  -113.72008142703996     
+ string:                    17  -113.73457394509526     
+ string:                    18  -113.74753584142771     
+ string:                    19  -113.75821060473156     
+ string:                    20  -113.76713347980971     
+ string:                    21  -113.77423771966980     
+ string:                    22  -113.77933205077990     
+ string:                    23  -113.78244563758798     
+ string:                    24  -113.78351608545202     
+ string: iteration #                   13
+ string: Damped Verlet step, stepsize=  0.20000000000000004     
+ string: running bead                     2
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = ./h2co_zts_par_dat_000002.movecs
+  output vectors  = ./h2co_zts_par_dat_000002.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      53.8s
+
+
+ Starting SCF solution at      53.8s
+
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -113.864674877072
+      One-electron energy =   -217.874722925674
+      Two-electron energy =     72.432620422502
+ Nuclear repulsion energy =     31.577427626101
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.819697  -1.906637    0.000000   0.005813   0.012012
+   2 h       0.000000  -1.798903  -2.039994    0.000000  -0.016131  -0.002915
+   3 c      -0.000000  -0.002483  -0.951894   -0.000000   0.003601  -0.025070
+   4 o      -0.000000   0.000257   1.306338   -0.000000   0.006716   0.015973
+
+ string: finished bead   2 energy=       -113.864675
+ string: running bead                     3
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000003.movecs
+  output vectors  = ./h2co_zts_par_dat_000003.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      53.9s
+
+
+ Starting SCF solution at      53.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.860667478702
+      One-electron energy =   -218.096604425217
+      Two-electron energy =     72.551920263401
+ Nuclear repulsion energy =     31.684016683114
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.881788  -1.796598    0.000000   0.012566   0.022431
+   2 h       0.000000  -1.867887  -2.010182    0.000000  -0.031854  -0.003405
+   3 c      -0.000000  -0.002294  -0.951989   -0.000000   0.007929  -0.014817
+   4 o      -0.000000   0.006363   1.291702   -0.000000   0.011359  -0.004208
+
+ string: finished bead   3 energy=       -113.860667
+
+ string: running bead                     4
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000004.movecs
+  output vectors  = ./h2co_zts_par_dat_000004.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      53.9s
+
+
+ Starting SCF solution at      53.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.854284648313
+      One-electron energy =   -218.439254008207
+      Two-electron energy =     72.730779210597
+ Nuclear repulsion energy =     31.854190149297
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.938331  -1.680510    0.000000   0.017451   0.033849
+   2 h      -0.000000  -1.922310  -1.965176    0.000000  -0.041450   0.000035
+   3 c      -0.000000  -0.002058  -0.952205   -0.000000   0.007858  -0.004774
+   4 o      -0.000000   0.011142   1.275150   -0.000000   0.016141  -0.029110
+
+ string: finished bead   4 energy=       -113.854285
+
+ string: running bead                     5
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000005.movecs
+  output vectors  = ./h2co_zts_par_dat_000005.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      53.8s
+
+
+ Starting SCF solution at      53.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.845648535670
+      One-electron energy =   -218.522404457208
+      Two-electron energy =     72.792385616448
+ Nuclear repulsion energy =     31.884370305089
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.991331  -1.528889    0.000000   0.018852   0.047889
+   2 h      -0.000000  -1.952442  -1.920960   -0.000000  -0.045650   0.005154
+   3 c       0.000000  -0.002714  -0.955603   -0.000000   0.003625  -0.017165
+   4 o      -0.000000   0.011017   1.274942    0.000000   0.023174  -0.035878
+
+ string: finished bead   5 energy=       -113.845649
+
+ string: running bead                     6
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000006.movecs
+  output vectors  = ./h2co_zts_par_dat_000006.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      53.8s
+
+
+ Starting SCF solution at      53.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.834165799372
+      One-electron energy =   -218.458235393374
+      Two-electron energy =     72.786457001114
+ Nuclear repulsion energy =     31.837612592889
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.036423  -1.357233   -0.000000   0.015360   0.063796
+   2 h      -0.000000  -1.963419  -1.898820   -0.000000  -0.047777   0.009378
+   3 c       0.000000   0.002097  -0.969953    0.000000   0.000062  -0.039913
+   4 o       0.000000   0.010925   1.274766    0.000000   0.032354  -0.033261
+
+ string: finished bead   6 energy=       -113.834166
+
+ string: running bead                     7
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000007.movecs
+  output vectors  = ./h2co_zts_par_dat_000007.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      53.9s
+
+
+ Starting SCF solution at      53.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.818944442098
+      One-electron energy =   -218.400188783792
+      Two-electron energy =     72.782279316692
+ Nuclear repulsion energy =     31.798965025002
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.067492  -1.165752    0.000000   0.007768   0.080251
+   2 h      -0.000000  -1.968209  -1.893854   -0.000000  -0.049843   0.011473
+   3 c       0.000000   0.009191  -0.984727   -0.000000  -0.001536  -0.058756
+   4 o       0.000000   0.011009   1.274511    0.000000   0.043611  -0.032968
+
+ string: finished bead   7 energy=       -113.818944
+
+ string: running bead                     8
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000008.movecs
+  output vectors  = ./h2co_zts_par_dat_000008.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      53.9s
+
+
+ Starting SCF solution at      53.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.800208984678
+      One-electron energy =   -218.371494578919
+      Two-electron energy =     72.788715680203
+ Nuclear repulsion energy =     31.782569914038
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.082075  -0.963997   -0.000000  -0.000861   0.095206
+   2 h      -0.000000  -1.969251  -1.894573    0.000000  -0.050023   0.012608
+   3 c      -0.000000   0.012419  -0.998173   -0.000000  -0.005127  -0.071210
+   4 o       0.000000   0.011202   1.274492    0.000000   0.056011  -0.036604
+
+ string: finished bead   8 energy=       -113.800209
+
+ string: running bead                     9
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000009.movecs
+  output vectors  = ./h2co_zts_par_dat_000009.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      53.9s
+
+
+ Starting SCF solution at      53.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.778827768983
+      One-electron energy =   -218.300349787258
+      Two-electron energy =     72.768991816556
+ Nuclear repulsion energy =     31.752530201719
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.080553  -0.766450   -0.000000  -0.008584   0.106296
+   2 h       0.000000  -1.970359  -1.894824   -0.000000  -0.048084   0.013077
+   3 c      -0.000000   0.010876  -1.012755    0.000000  -0.010461  -0.079147
+   4 o       0.000000   0.015288   1.275532   -0.000000   0.067130  -0.040227
+
+ string: finished bead   9 energy=       -113.778828
+
+ string: running bead                    10
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000010.movecs
+  output vectors  = ./h2co_zts_par_dat_000010.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      53.9s
+
+
+ Starting SCF solution at      53.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.756038755199
+      One-electron energy =   -218.168759281028
+      Two-electron energy =     72.711348778229
+ Nuclear repulsion energy =     31.701371747600
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.066791  -0.584223   -0.000000  -0.014252   0.110642
+   2 h      -0.000000  -1.970850  -1.894819    0.000000  -0.043720   0.012825
+   3 c      -0.000000   0.006601  -1.032700    0.000000  -0.015856  -0.081577
+   4 o       0.000000   0.029198   1.274503   -0.000000   0.073828  -0.041890
+
+ string: finished bead  10 energy=       -113.756039
+
+ string: running bead                    11
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000011.movecs
+  output vectors  = ./h2co_zts_par_dat_000011.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      53.9s
+
+
+ Starting SCF solution at      53.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.733485878959
+      One-electron energy =   -217.964439346804
+      Two-electron energy =     72.606824414541
+ Nuclear repulsion energy =     31.624129053304
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.044962  -0.407382   -0.000000  -0.015390   0.103585
+   2 h       0.000000  -1.970903  -1.894958   -0.000000  -0.036620   0.011569
+   3 c      -0.000000  -0.001738  -1.054963    0.000000  -0.019512  -0.075799
+   4 o       0.000000   0.044681   1.274455    0.000000   0.071522  -0.039355
+
+ string: finished bead  11 energy=       -113.733486
+
+ string: running bead                    12
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000012.movecs
+  output vectors  = ./h2co_zts_par_dat_000012.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      53.9s
+
+
+ Starting SCF solution at      53.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.714194571278
+      One-electron energy =   -217.722068435860
+      Two-electron energy =     72.467759754574
+ Nuclear repulsion energy =     31.540114110008
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.017693  -0.237715    0.000000  -0.010659   0.079570
+   2 h      -0.000000  -1.971108  -1.895050    0.000000  -0.026365   0.008869
+   3 c      -0.000000  -0.014099  -1.079579   -0.000000  -0.017970  -0.057385
+   4 o       0.000000   0.062630   1.273484    0.000000   0.054994  -0.031054
+
+ string: finished bead  12 energy=       -113.714195
+
+ string: running bead                    13
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000013.movecs
+  output vectors  = ./h2co_zts_par_dat_000013.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      53.9s
+
+
+ Starting SCF solution at      53.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.702078176883
+      One-electron energy =   -217.481925203281
+      Two-electron energy =     72.310952831387
+ Nuclear repulsion energy =     31.468894195011
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.989664  -0.080423    0.000000  -0.001160   0.036889
+   2 h      -0.000000  -1.971322  -1.895100   -0.000000  -0.013166   0.004568
+   3 c      -0.000000  -0.028578  -1.108652    0.000000  -0.008660  -0.025934
+   4 o       0.000000   0.087124   1.267523   -0.000000   0.022986  -0.015524
+
+ string: finished bead  13 energy=       -113.702078
+
+ string: running bead                    14
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000014.movecs
+  output vectors  = ./h2co_zts_par_dat_000014.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      53.9s
+
+
+ Starting SCF solution at      53.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.700013804207
+      One-electron energy =   -217.307892939880
+      Two-electron energy =     72.172701706821
+ Nuclear repulsion energy =     31.435177428852
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.964443   0.059926   -0.000000   0.007351  -0.013770
+   2 h      -0.000000  -1.971538  -1.895154    0.000000   0.001620  -0.000275
+   3 c      -0.000000  -0.043747  -1.144524    0.000000   0.005215   0.009333
+   4 o       0.000000   0.119352   1.251671   -0.000000  -0.014186   0.004712
+
+ string: finished bead  14 energy=       -113.700014
+
+ string: running bead                    15
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000015.movecs
+  output vectors  = ./h2co_zts_par_dat_000015.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      53.8s
+
+
+ Starting SCF solution at      53.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.707301995134
+      One-electron energy =   -217.191866425420
+      Two-electron energy =     72.063348171351
+ Nuclear repulsion energy =     31.421216258935
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.947212   0.197912    0.000000   0.008786  -0.053761
+   2 h      -0.000000  -1.971875  -1.894959   -0.000000   0.013497  -0.004849
+   3 c      -0.000000  -0.053207  -1.180454    0.000000   0.017354   0.034471
+   4 o      -0.000000   0.155840   1.233004   -0.000000  -0.039637   0.024139
+
+ string: finished bead  15 energy=       -113.707302
+
+ string: running bead                    16
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000016.movecs
+  output vectors  = ./h2co_zts_par_dat_000016.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      53.8s
+
+
+ Starting SCF solution at      53.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.720250403897
+      One-electron energy =   -217.178686551598
+      Two-electron energy =     72.015094625756
+ Nuclear repulsion energy =     31.443341521945
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.934528   0.340104    0.000000   0.000443  -0.072363
+   2 h       0.000000  -1.971996  -1.895002   -0.000000   0.022440  -0.007766
+   3 c      -0.000000  -0.059566  -1.215933    0.000000   0.020886   0.044936
+   4 o       0.000000   0.187347   1.210652   -0.000000  -0.043769   0.035193
+
+ string: finished bead  16 energy=       -113.720250
+
+ string: running bead                    17
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000017.movecs
+  output vectors  = ./h2co_zts_par_dat_000017.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      53.9s
+
+
+ Starting SCF solution at      53.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.734778173535
+      One-electron energy =   -217.199135286990
+      Two-electron energy =     71.999773636753
+ Nuclear repulsion energy =     31.464583476702
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.929858   0.500320    0.000000  -0.013161  -0.071971
+   2 h       0.000000  -1.972312  -1.894533    0.000000   0.027187  -0.009155
+   3 c       0.000000  -0.060399  -1.246720   -0.000000   0.016900   0.043919
+   4 o      -0.000000   0.202533   1.189737    0.000000  -0.030925   0.037208
+
+ string: finished bead  17 energy=       -113.734778
+
+ string: running bead                    18
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000018.movecs
+  output vectors  = ./h2co_zts_par_dat_000018.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      53.9s
+
+
+ Starting SCF solution at      53.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.747725108425
+      One-electron energy =   -217.222275337111
+      Two-electron energy =     72.000562330140
+ Nuclear repulsion energy =     31.473987898546
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.931440   0.663027   -0.000000  -0.024194  -0.063292
+   2 h      -0.000000  -1.972635  -1.891525    0.000000   0.027375  -0.009137
+   3 c       0.000000  -0.052342  -1.274760    0.000000   0.011415   0.038402
+   4 o      -0.000000   0.200497   1.167212   -0.000000  -0.014596   0.034028
+
+ string: finished bead  18 energy=       -113.747725
+
+ string: running bead                    19
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000019.movecs
+  output vectors  = ./h2co_zts_par_dat_000019.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      53.8s
+
+
+ Starting SCF solution at      53.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.758343093349
+      One-electron energy =   -217.224078678389
+      Two-electron energy =     72.001055075780
+ Nuclear repulsion energy =     31.464680509260
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.941601   0.799063    0.000000  -0.026432  -0.054298
+   2 h       0.000000  -1.974086  -1.886719   -0.000000   0.025246  -0.007805
+   3 c      -0.000000  -0.037968  -1.311865    0.000000   0.007385   0.032375
+   4 o      -0.000000   0.194842   1.131287   -0.000000  -0.006199   0.029728
+
+ string: finished bead  19 energy=       -113.758343
+
+ string: running bead                    20
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000020.movecs
+  output vectors  = ./h2co_zts_par_dat_000020.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      53.8s
+
+
+ Starting SCF solution at      53.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.767220307538
+      One-electron energy =   -217.180120254459
+      Two-electron energy =     71.984381073500
+ Nuclear repulsion energy =     31.428518873421
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.950619   0.930085    0.000000  -0.022513  -0.045177
+   2 h       0.000000  -1.975042  -1.884241   -0.000000   0.021255  -0.006241
+   3 c      -0.000000  -0.019285  -1.351135    0.000000   0.004933   0.026648
+   4 o      -0.000000   0.187508   1.091873   -0.000000  -0.003675   0.024770
+
+ string: finished bead  20 energy=       -113.767220
+
+ string: running bead                    21
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000021.movecs
+  output vectors  = ./h2co_zts_par_dat_000021.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      53.8s
+
+
+ Starting SCF solution at      53.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.774285655967
+      One-electron energy =   -217.096924018748
+      Two-electron energy =     71.951379347990
+ Nuclear repulsion energy =     31.371259014791
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.952959   1.062167   -0.000000  -0.016085  -0.035143
+   2 h       0.000000  -1.976210  -1.881574    0.000000   0.016504  -0.004610
+   3 c      -0.000000   0.000457  -1.389645   -0.000000   0.003081   0.020926
+   4 o      -0.000000   0.181114   1.053128    0.000000  -0.003499   0.018828
+
+ string: finished bead  21 energy=       -113.774286
+
+ string: running bead                    22
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000022.movecs
+  output vectors  = ./h2co_zts_par_dat_000022.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      53.9s
+
+
+ Starting SCF solution at      53.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.779353497308
+      One-electron energy =   -216.982892565977
+      Two-electron energy =     71.905023976527
+ Nuclear repulsion energy =     31.298515092142
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.945687   1.191745   -0.000000  -0.009689  -0.024242
+   2 h       0.000000  -1.977638  -1.877883    0.000000   0.011785  -0.002694
+   3 c      -0.000000   0.019894  -1.429578   -0.000000   0.001470   0.014771
+   4 o      -0.000000   0.176951   1.013906    0.000000  -0.003566   0.012165
+
+ string: finished bead  22 energy=       -113.779353
+
+ string: running bead                    23
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000023.movecs
+  output vectors  = ./h2co_zts_par_dat_000023.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      53.9s
+
+
+ Starting SCF solution at      53.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.782453213172
+      One-electron energy =   -216.803911745184
+      Two-electron energy =     71.829319538857
+ Nuclear repulsion energy =     31.192138993155
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.930796   1.323925   -0.000000  -0.003283  -0.012350
+   2 h      -0.000000  -1.979828  -1.872784    0.000000   0.006552  -0.000896
+   3 c      -0.000000   0.039685  -1.468230    0.000000   0.000401   0.007806
+   4 o       0.000000   0.176826   0.978289   -0.000000  -0.003671   0.005440
+
+ string: finished bead  23 energy=       -113.782453
+
+ string: gmax,grms,xrms,xmax=  0.11064190082380643        2.7194524619371750E-002   2.5096811851332318E-003   3.3909733297309064E-002
+ string: switching to fixed  point, stepsize=  0.20000000000000004     
+@zts    13   0.002510   0.033910   -113.8663312   -113.7020782   -113.7835161   -113.7000138   -113.7785330     56.7
+ string: Path Energy #                   13
+ string:                     1  -113.86633121957185     
+ string:                     2  -113.86467487707172     
+ string:                     3  -113.86066747870184     
+ string:                     4  -113.85428464831273     
+ string:                     5  -113.84564853567019     
+ string:                     6  -113.83416579937156     
+ string:                     7  -113.81894444209760     
+ string:                     8  -113.80020898467765     
+ string:                     9  -113.77882776898339     
+ string:                    10  -113.75603875519877     
+ string:                    11  -113.73348587895859     
+ string:                    12  -113.71419457127806     
+ string:                    13  -113.70207817688333     
+ string:                    14  -113.70001380420698     
+ string:                    15  -113.70730199513355     
+ string:                    16  -113.72025040389708     
+ string:                    17  -113.73477817353513     
+ string:                    18  -113.74772510842500     
+ string:                    19  -113.75834309334948     
+ string:                    20  -113.76722030753754     
+ string:                    21  -113.77428565596679     
+ string:                    22  -113.77935349730815     
+ string:                    23  -113.78245321317158     
+ string:                    24  -113.78351608545202     
+ string: iteration #                   14
+ string: Fixed Point step
+ string: <g|s>=   8.8745060312833968E-003
+ string: <s|s>=   8.8745060312833968E-003
+ string: running bead                     2
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = ./h2co_zts_par_dat_000002.movecs
+  output vectors  = ./h2co_zts_par_dat_000002.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      56.8s
+
+
+ Starting SCF solution at      56.8s
+
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -113.864757259560
+      One-electron energy =   -218.029565152526
+      Two-electron energy =     72.505388153450
+ Nuclear repulsion energy =     31.659419739516
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.826535  -1.896548    0.000000   0.006689   0.011927
+   2 h       0.000000  -1.795277  -2.035364    0.000000  -0.016301  -0.002852
+   3 c      -0.000000   0.000078  -0.942974   -0.000000   0.002730  -0.016199
+   4 o      -0.000000   0.000276   1.306534   -0.000000   0.006882   0.007125
+
+ string: finished bead   2 energy=       -113.864757
+ string: running bead                     3
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000003.movecs
+  output vectors  = ./h2co_zts_par_dat_000003.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      56.8s
+
+
+ Starting SCF solution at      56.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.860573611840
+      One-electron energy =   -218.166281945241
+      Two-electron energy =     72.585551966312
+ Nuclear repulsion energy =     31.720156367089
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.890535  -1.779619    0.000000   0.013385   0.022685
+   2 h       0.000000  -1.861053  -2.001984    0.000000  -0.031103  -0.002648
+   3 c      -0.000000   0.000146  -0.942978   -0.000000   0.006096  -0.012174
+   4 o      -0.000000   0.004459   1.297634   -0.000000   0.011622  -0.007863
+
+ string: finished bead   3 energy=       -113.860574
+
+ string: running bead                     4
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000004.movecs
+  output vectors  = ./h2co_zts_par_dat_000004.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      56.8s
+
+
+ Starting SCF solution at      56.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.854102148332
+      One-electron energy =   -218.373740073452
+      Two-electron energy =     72.702045198406
+ Nuclear repulsion energy =     31.817592726714
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.947587  -1.653641    0.000000   0.017763   0.034614
+   2 h      -0.000000  -1.912567  -1.954250   -0.000000  -0.040150   0.001103
+   3 c      -0.000000   0.000144  -0.943014   -0.000000   0.005744  -0.011414
+   4 o      -0.000000   0.007141   1.289524   -0.000000   0.016643  -0.024304
+
+ string: finished bead   4 energy=       -113.854102
+
+ string: running bead                     5
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000005.movecs
+  output vectors  = ./h2co_zts_par_dat_000005.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      56.8s
+
+
+ Starting SCF solution at      56.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.845260520416
+      One-electron energy =   -218.457777395627
+      Two-electron energy =     72.764099874943
+ Nuclear repulsion energy =     31.848417000268
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.000194  -1.498936    0.000000   0.018408   0.048977
+   2 h      -0.000000  -1.940385  -1.913169   -0.000000  -0.044472   0.005945
+   3 c       0.000000   0.001318  -0.946828   -0.000000   0.002199  -0.023909
+   4 o       0.000000   0.007375   1.289103    0.000000   0.023865  -0.031013
+
+ string: finished bead   5 energy=       -113.845261
+
+ string: running bead                     6
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000006.movecs
+  output vectors  = ./h2co_zts_par_dat_000006.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      56.8s
+
+
+ Starting SCF solution at      56.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.833424861550
+      One-electron energy =   -218.471636498049
+      Two-electron energy =     72.794376677674
+ Nuclear repulsion energy =     31.843834958824
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.043219  -1.323702   -0.000000   0.014262   0.065154
+   2 h      -0.000000  -1.952055  -1.892799   -0.000000  -0.047092   0.009636
+   3 c       0.000000   0.006640  -0.957871    0.000000  -0.000557  -0.041529
+   4 o       0.000000   0.007490   1.287809    0.000000   0.033388  -0.033261
+
+ string: finished bead   6 energy=       -113.833425
+
+ string: running bead                     7
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000007.movecs
+  output vectors  = ./h2co_zts_par_dat_000007.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      56.8s
+
+
+ Starting SCF solution at      56.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.817975115988
+      One-electron energy =   -218.470179889587
+      Two-electron energy =     72.816392577444
+ Nuclear repulsion energy =     31.835812196154
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.075205  -1.128768    0.000000   0.006480   0.081634
+   2 h      -0.000000  -1.953468  -1.890786   -0.000000  -0.049181   0.011458
+   3 c       0.000000   0.015742  -0.970625   -0.000000  -0.002325  -0.056773
+   4 o       0.000000   0.007656   1.286311    0.000000   0.045027  -0.036319
+
+ string: finished bead   7 energy=       -113.817975
+
+ string: running bead                     8
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000008.movecs
+  output vectors  = ./h2co_zts_par_dat_000008.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      56.8s
+
+
+ Starting SCF solution at      56.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.799095504429
+      One-electron energy =   -218.448882298277
+      Two-electron energy =     72.825892760056
+ Nuclear repulsion energy =     31.823894033793
+
+        Time for solution =      1.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.087466  -0.927976   -0.000000  -0.002234   0.096368
+   2 h      -0.000000  -1.955455  -1.891130    0.000000  -0.049381   0.012492
+   3 c      -0.000000   0.018484  -0.983521   -0.000000  -0.005857  -0.068410
+   4 o       0.000000   0.008094   1.286264    0.000000   0.057473  -0.040450
+
+ string: finished bead   8 energy=       -113.799096
+
+ string: running bead                     9
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000009.movecs
+  output vectors  = ./h2co_zts_par_dat_000009.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      56.8s
+
+
+ Starting SCF solution at      56.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.777663358864
+      One-electron energy =   -218.366208456168
+      Two-electron energy =     72.800200402964
+ Nuclear repulsion energy =     31.788344694340
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.083855  -0.730062   -0.000000  -0.010222   0.107056
+   2 h       0.000000  -1.956167  -1.891670   -0.000000  -0.047463   0.012852
+   3 c      -0.000000   0.017300  -0.997519    0.000000  -0.010739  -0.076582
+   4 o       0.000000   0.011551   1.288495   -0.000000   0.068424  -0.043325
+
+ string: finished bead   9 energy=       -113.777663
+
+ string: running bead                    10
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000010.movecs
+  output vectors  = ./h2co_zts_par_dat_000010.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      56.8s
+
+
+ Starting SCF solution at      56.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.754794064861
+      One-electron energy =   -218.211901470180
+      Two-electron energy =     72.731270613643
+ Nuclear repulsion energy =     31.725836791676
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.067782  -0.544297   -0.000000  -0.015760   0.110752
+   2 h      -0.000000  -1.956817  -1.891904    0.000000  -0.043087   0.012518
+   3 c      -0.000000   0.012495  -1.016279    0.000000  -0.015850  -0.079538
+   4 o       0.000000   0.022251   1.289825   -0.000000   0.074697  -0.043732
+
+ string: finished bead  10 energy=       -113.754794
+
+ string: running bead                    11
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000011.movecs
+  output vectors  = ./h2co_zts_par_dat_000011.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      56.8s
+
+
+ Starting SCF solution at      56.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.732404183748
+      One-electron energy =   -217.991788399644
+      Two-electron energy =     72.618531138943
+ Nuclear repulsion energy =     31.640853076953
+
+        Time for solution =      1.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.046200  -0.372327   -0.000000  -0.016376   0.102871
+   2 h       0.000000  -1.957161  -1.891948   -0.000000  -0.035911   0.011270
+   3 c      -0.000000   0.005061  -1.040667    0.000000  -0.019330  -0.073812
+   4 o       0.000000   0.040567   1.288446   -0.000000   0.071616  -0.040329
+
+ string: finished bead  11 energy=       -113.732404
+
+ string: running bead                    12
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000012.movecs
+  output vectors  = ./h2co_zts_par_dat_000012.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      56.8s
+
+
+ Starting SCF solution at      56.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.713506900923
+      One-electron energy =   -217.738673358674
+      Two-electron energy =     72.473681906608
+ Nuclear repulsion energy =     31.551484551143
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.022125  -0.213453    0.000000  -0.011014   0.078106
+   2 h      -0.000000  -1.957348  -1.891918    0.000000  -0.025584   0.008623
+   3 c      -0.000000  -0.005095  -1.069825   -0.000000  -0.017660  -0.055340
+   4 o       0.000000   0.065774   1.283372    0.000000   0.054258  -0.031390
+
+ string: finished bead  12 energy=       -113.713507
+
+ string: running bead                    13
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000013.movecs
+  output vectors  = ./h2co_zts_par_dat_000013.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      56.8s
+
+
+ Starting SCF solution at      56.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.701847669970
+      One-electron energy =   -217.490524429592
+      Two-electron energy =     72.312823423589
+ Nuclear repulsion energy =     31.475853336032
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.997761  -0.066454    0.000000  -0.001224   0.035166
+   2 h      -0.000000  -1.957623  -1.891882    0.000000  -0.012399   0.004393
+   3 c      -0.000000  -0.017636  -1.103169   -0.000000  -0.008292  -0.024229
+   4 o       0.000000   0.096844   1.273382   -0.000000   0.021916  -0.015330
+
+ string: finished bead  13 energy=       -113.701848
+
+ string: running bead                    14
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000014.movecs
+  output vectors  = ./h2co_zts_par_dat_000014.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      56.8s
+
+
+ Starting SCF solution at      56.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.700103618206
+      One-electron energy =   -217.302761992139
+      Two-electron energy =     72.168461959135
+ Nuclear repulsion energy =     31.434196414798
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.976437   0.066256   -0.000000   0.007180  -0.015070
+   2 h      -0.000000  -1.957839  -1.891763    0.000000   0.002140  -0.000448
+   3 c      -0.000000  -0.030932  -1.141923    0.000000   0.005512   0.010036
+   4 o       0.000000   0.134611   1.255062   -0.000000  -0.014832   0.005482
+
+ string: finished bead  14 energy=       -113.700104
+
+ string: running bead                    15
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000015.movecs
+  output vectors  = ./h2co_zts_par_dat_000015.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      56.8s
+
+
+ Starting SCF solution at      56.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.707497694447
+      One-electron energy =   -217.187833650207
+      Two-electron energy =     72.060421918554
+ Nuclear repulsion energy =     31.419914037206
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.962498   0.198271    0.000000   0.008462  -0.054335
+   2 h      -0.000000  -1.958174  -1.891642   -0.000000   0.013983  -0.004947
+   3 c      -0.000000  -0.039651  -1.180108    0.000000   0.017207   0.034541
+   4 o       0.000000   0.174584   1.233687   -0.000000  -0.039652   0.024742
+
+ string: finished bead  15 energy=       -113.707498
+
+ string: running bead                    16
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000016.movecs
+  output vectors  = ./h2co_zts_par_dat_000016.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      56.8s
+
+
+ Starting SCF solution at      56.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.720417198668
+      One-electron energy =   -217.167735370223
+      Two-electron energy =     72.009703540379
+ Nuclear repulsion energy =     31.437614631175
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.953021   0.337171   -0.000000   0.000277  -0.072461
+   2 h       0.000000  -1.958340  -1.891501   -0.000000   0.022710  -0.007855
+   3 c      -0.000000  -0.045123  -1.216751    0.000000   0.020612   0.044522
+   4 o       0.000000   0.208114   1.210013   -0.000000  -0.043599   0.035794
+
+ string: finished bead  16 energy=       -113.720417
+
+ string: running bead                    17
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000017.movecs
+  output vectors  = ./h2co_zts_par_dat_000017.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      56.8s
+
+
+ Starting SCF solution at      56.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.734864342347
+      One-electron energy =   -217.182354333088
+      Two-electron energy =     71.992085067542
+ Nuclear repulsion energy =     31.455404923199
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.950799   0.494396    0.000000  -0.012986  -0.071947
+   2 h       0.000000  -1.958609  -1.891204    0.000000   0.027214  -0.009250
+   3 c       0.000000  -0.045069  -1.248669   -0.000000   0.016789   0.043365
+   4 o      -0.000000   0.224623   1.187878    0.000000  -0.031017   0.037832
+
+ string: finished bead  17 energy=       -113.734864
+
+ string: running bead                    18
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000018.movecs
+  output vectors  = ./h2co_zts_par_dat_000018.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      56.8s
+
+
+ Starting SCF solution at      56.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.747799016313
+      One-electron energy =   -217.194735893649
+      Two-electron energy =     71.988231748931
+ Nuclear repulsion energy =     31.458705128405
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.954776   0.654103   -0.000000  -0.023063  -0.063352
+   2 h      -0.000000  -1.958926  -1.890201    0.000000   0.027290  -0.009271
+   3 c       0.000000  -0.036757  -1.278809    0.000000   0.011348   0.037790
+   4 o      -0.000000   0.223104   1.163372   -0.000000  -0.015574   0.034832
+
+ string: finished bead  18 energy=       -113.747799
+
+ string: running bead                    19
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000019.movecs
+  output vectors  = ./h2co_zts_par_dat_000019.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      56.8s
+
+
+ Starting SCF solution at      56.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.758468225495
+      One-electron energy =   -217.191385374418
+      Two-electron energy =     71.986368135553
+ Nuclear repulsion energy =     31.446549013371
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.964539   0.791457    0.000000  -0.024857  -0.054288
+   2 h       0.000000  -1.959177  -1.889609   -0.000000   0.024991  -0.008022
+   3 c      -0.000000  -0.021602  -1.317332    0.000000   0.007369   0.031847
+   4 o      -0.000000   0.215751   1.126332    0.000000  -0.007502   0.030463
+
+ string: finished bead  19 energy=       -113.758468
+
+ string: running bead                    20
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000020.movecs
+  output vectors  = ./h2co_zts_par_dat_000020.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      56.8s
+
+
+ Starting SCF solution at      56.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.767315869915
+      One-electron energy =   -217.151083960196
+      Two-electron energy =     71.971345929178
+ Nuclear repulsion energy =     31.412422161102
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.972752   0.922458    0.000000  -0.020958  -0.045092
+   2 h       0.000000  -1.959733  -1.888583   -0.000000   0.021023  -0.006426
+   3 c      -0.000000  -0.002837  -1.357292    0.000000   0.004947   0.026233
+   4 o      -0.000000   0.207404   1.086204    0.000000  -0.005011   0.025284
+
+ string: finished bead  20 energy=       -113.767316
+
+ string: running bead                    21
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000021.movecs
+  output vectors  = ./h2co_zts_par_dat_000021.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      56.8s
+
+
+ Starting SCF solution at      56.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.774341019699
+      One-electron energy =   -217.072619996068
+      Two-electron energy =     71.940405151935
+ Nuclear repulsion energy =     31.357873824433
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.974459   1.053578   -0.000000  -0.014862  -0.035005
+   2 h       0.000000  -1.960512  -1.887240    0.000000   0.016287  -0.004753
+   3 c      -0.000000   0.017167  -1.396938   -0.000000   0.003155   0.020575
+   4 o      -0.000000   0.200674   1.046309    0.000000  -0.004580   0.019183
+
+ string: finished bead  21 energy=       -113.774341
+
+ string: running bead                    22
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000022.movecs
+  output vectors  = ./h2co_zts_par_dat_000022.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      56.8s
+
+
+ Starting SCF solution at      56.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.779380834523
+      One-electron energy =   -216.962749396053
+      Two-electron energy =     71.895813431021
+ Nuclear repulsion energy =     31.287555130509
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.966254   1.182660   -0.000000  -0.008891  -0.024096
+   2 h       0.000000  -1.961765  -1.884705    0.000000   0.011537  -0.002823
+   3 c      -0.000000   0.036746  -1.437633    0.000000   0.001615   0.014472
+   4 o      -0.000000   0.196059   1.006331    0.000000  -0.004261   0.012446
+
+ string: finished bead  22 energy=       -113.779381
+
+ string: running bead                    23
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000023.movecs
+  output vectors  = ./h2co_zts_par_dat_000023.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      56.8s
+
+
+ Starting SCF solution at      56.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.782458235682
+      One-electron energy =   -216.792955654952
+      Two-electron energy =     71.824165808949
+ Nuclear repulsion energy =     31.186331610321
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.949318   1.314945   -0.000000  -0.003190  -0.012310
+   2 h      -0.000000  -1.963696  -1.880540    0.000000   0.006370  -0.000991
+   3 c      -0.000000   0.056453  -1.476545    0.000000   0.000511   0.007597
+   4 o       0.000000   0.194973   0.970363   -0.000000  -0.003691   0.005705
+
+ string: finished bead  23 energy=       -113.782458
+
+ string: sum0,sum0_old=  0.21177673843638281       0.21313595925128875                         1 T  0.20000000000000004                         1
+ string: gmax,grms,xrms,xmax=  0.11075202930045691        2.7117077596019664E-002   1.6569927085699463E-002   8.8539107338094225E-002
+ string: switching to damped Verlet, stepsize=  0.20000000000000004     
+@zts    14   0.016570   0.088539   -113.8663312   -113.7018477   -113.7835161   -113.7001036   -113.7782458     59.4
+ string: Path Energy #                   14
+ string:                     1  -113.86633121957185     
+ string:                     2  -113.86475725956001     
+ string:                     3  -113.86057361184024     
+ string:                     4  -113.85410214833168     
+ string:                     5  -113.84526052041603     
+ string:                     6  -113.83342486155038     
+ string:                     7  -113.81797511598839     
+ string:                     8  -113.79909550442886     
+ string:                     9  -113.77766335886443     
+ string:                    10  -113.75479406486139     
+ string:                    11  -113.73240418374752     
+ string:                    12  -113.71350690092292     
+ string:                    13  -113.70184766997015     
+ string:                    14  -113.70010361820610     
+ string:                    15  -113.70749769444659     
+ string:                    16  -113.72041719866846     
+ string:                    17  -113.73486434234736     
+ string:                    18  -113.74779901631345     
+ string:                    19  -113.75846822549455     
+ string:                    20  -113.76731586991500     
+ string:                    21  -113.77434101969941     
+ string:                    22  -113.77938083452335     
+ string:                    23  -113.78245823568184     
+ string:                    24  -113.78351608545202     
+ string: iteration #                   15
+ string: Damped Verlet step, stepsize=  0.20000000000000004     
+ string: running bead                     2
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = ./h2co_zts_par_dat_000002.movecs
+  output vectors  = ./h2co_zts_par_dat_000002.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      59.4s
+
+
+ Starting SCF solution at      59.4s
+
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -113.864744436760
+      One-electron energy =   -218.030241234410
+      Two-electron energy =     72.505766150096
+ Nuclear repulsion energy =     31.659730647554
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.826831  -1.896007    0.000000   0.006717   0.011979
+   2 h       0.000000  -1.795581  -2.035209    0.000000  -0.016373  -0.002853
+   3 c      -0.000000   0.000078  -0.942974   -0.000000   0.002754  -0.016185
+   4 o      -0.000000   0.000295   1.306493   -0.000000   0.006902   0.007058
+
+ string: finished bead   2 energy=       -113.864744
+ string: running bead                     3
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000003.movecs
+  output vectors  = ./h2co_zts_par_dat_000003.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      59.4s
+
+
+ Starting SCF solution at      59.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.860542535275
+      One-electron energy =   -218.167598886302
+      Two-electron energy =     72.586272100553
+ Nuclear repulsion energy =     31.720784250474
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.890876  -1.778866    0.000000   0.013407   0.022759
+   2 h       0.000000  -1.861361  -2.001698    0.000000  -0.031161  -0.002626
+   3 c      -0.000000   0.000146  -0.942979   -0.000000   0.006104  -0.012174
+   4 o      -0.000000   0.004475   1.297586   -0.000000   0.011650  -0.007959
+
+ string: finished bead   3 energy=       -113.860543
+
+ string: running bead                     4
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000004.movecs
+  output vectors  = ./h2co_zts_par_dat_000004.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      59.4s
+
+
+ Starting SCF solution at      59.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.854051939498
+      One-electron energy =   -218.374479943901
+      Two-electron energy =     72.702562442388
+ Nuclear repulsion energy =     31.817865562014
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.947935  -1.652608    0.000000   0.017761   0.034714
+   2 h      -0.000000  -1.912754  -1.953976   -0.000000  -0.040182   0.001134
+   3 c      -0.000000   0.000149  -0.943040   -0.000000   0.005733  -0.011504
+   4 o      -0.000000   0.007139   1.289521   -0.000000   0.016688  -0.024345
+
+ string: finished bead   4 energy=       -113.854052
+
+ string: running bead                     5
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000005.movecs
+  output vectors  = ./h2co_zts_par_dat_000005.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      59.4s
+
+
+ Starting SCF solution at      59.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.845201009306
+      One-electron energy =   -218.458036793017
+      Two-electron energy =     72.764379403412
+ Nuclear repulsion energy =     31.848456380300
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.000046  -1.497929    0.000000   0.018377   0.049076
+   2 h      -0.000000  -1.940849  -1.913045   -0.000000  -0.044490   0.005966
+   3 c       0.000000   0.000954  -0.946889   -0.000000   0.002196  -0.024019
+   4 o       0.000000   0.006985   1.289098    0.000000   0.023917  -0.031023
+
+ string: finished bead   5 energy=       -113.845201
+
+ string: running bead                     6
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000006.movecs
+  output vectors  = ./h2co_zts_par_dat_000006.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      59.4s
+
+
+ Starting SCF solution at      59.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.833353881080
+      One-electron energy =   -218.471778399045
+      Two-electron energy =     72.794562691278
+ Nuclear repulsion energy =     31.843861826687
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.041695  -1.322720   -0.000000   0.014238   0.065241
+   2 h      -0.000000  -1.953973  -1.891247   -0.000000  -0.047101   0.009665
+   3 c       0.000000   0.005141  -0.957159    0.000000  -0.000571  -0.041620
+   4 o       0.000000   0.006822   1.288578    0.000000   0.033434  -0.033286
+
+ string: finished bead   6 energy=       -113.833354
+
+ string: running bead                     7
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000007.movecs
+  output vectors  = ./h2co_zts_par_dat_000007.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      59.4s
+
+
+ Starting SCF solution at      59.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.817880983046
+      One-electron energy =   -218.470232284944
+      Two-electron energy =     72.816535688995
+ Nuclear repulsion energy =     31.835815612902
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.073659  -1.127705    0.000000   0.006453   0.081722
+   2 h      -0.000000  -1.955388  -1.889243   -0.000000  -0.049180   0.011484
+   3 c       0.000000   0.014206  -0.969920   -0.000000  -0.002355  -0.056851
+   4 o       0.000000   0.006989   1.287089    0.000000   0.045082  -0.036355
+
+ string: finished bead   7 energy=       -113.817881
+
+ string: running bead                     8
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000008.movecs
+  output vectors  = ./h2co_zts_par_dat_000008.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      59.4s
+
+
+ Starting SCF solution at      59.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.798943999284
+      One-electron energy =   -218.448479259993
+      Two-electron energy =     72.825830064074
+ Nuclear repulsion energy =     31.823705196636
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.085908  -0.926521   -0.000000  -0.002275   0.096469
+   2 h      -0.000000  -1.957367  -1.889586    0.000000  -0.049365   0.012517
+   3 c      -0.000000   0.016922  -0.982848   -0.000000  -0.005909  -0.068496
+   4 o       0.000000   0.007453   1.287062    0.000000   0.057549  -0.040490
+
+ string: finished bead   8 energy=       -113.798944
+
+ string: running bead                     9
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000009.movecs
+  output vectors  = ./h2co_zts_par_dat_000009.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      59.4s
+
+
+ Starting SCF solution at      59.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.777467446163
+      One-electron energy =   -218.365059453305
+      Two-electron energy =     72.799734336136
+ Nuclear repulsion energy =     31.787857671005
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.081865  -0.728835   -0.000000  -0.010253   0.107129
+   2 h       0.000000  -1.958470  -1.890517   -0.000000  -0.047425   0.012871
+   3 c      -0.000000   0.015306  -0.997293    0.000000  -0.010812  -0.076644
+   4 o       0.000000   0.010578   1.288901   -0.000000   0.068489  -0.043356
+
+ string: finished bead   9 energy=       -113.777467
+
+ string: running bead                    10
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000010.movecs
+  output vectors  = ./h2co_zts_par_dat_000010.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      59.4s
+
+
+ Starting SCF solution at      59.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.754572812811
+      One-electron energy =   -218.209954686335
+      Two-electron energy =     72.730329216295
+ Nuclear repulsion energy =     31.725052657229
+
+        Time for solution =      1.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.065622  -0.541463   -0.000000  -0.015795   0.110740
+   2 h      -0.000000  -1.958771  -1.890733    0.000000  -0.043025   0.012512
+   3 c      -0.000000   0.010472  -1.015343    0.000000  -0.015900  -0.079541
+   4 o       0.000000   0.020477   1.290983   -0.000000   0.074720  -0.043712
+
+ string: finished bead  10 energy=       -113.754573
+
+ string: running bead                    11
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000011.movecs
+  output vectors  = ./h2co_zts_par_dat_000011.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      59.4s
+
+
+ Starting SCF solution at      59.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.732219325253
+      One-electron energy =   -217.989691599719
+      Two-electron energy =     72.617395286726
+ Nuclear repulsion energy =     31.640076987740
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.044233  -0.369763   -0.000000  -0.016355   0.102735
+   2 h       0.000000  -1.958918  -1.890776   -0.000000  -0.035829   0.011254
+   3 c      -0.000000   0.003215  -1.039751    0.000000  -0.019350  -0.073712
+   4 o       0.000000   0.039032   1.289574   -0.000000   0.071533  -0.040277
+
+ string: finished bead  11 energy=       -113.732219
+
+ string: running bead                    12
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000012.movecs
+  output vectors  = ./h2co_zts_par_dat_000012.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      59.4s
+
+
+ Starting SCF solution at      59.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.713379513426
+      One-electron energy =   -217.736754067077
+      Two-electron energy =     72.472514293896
+ Nuclear repulsion energy =     31.550860259755
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.020366  -0.211095    0.000000  -0.010946   0.077827
+   2 h      -0.000000  -1.958912  -1.890746    0.000000  -0.025483   0.008597
+   3 c      -0.000000  -0.006758  -1.068922   -0.000000  -0.017621  -0.055130
+   4 o       0.000000   0.064462   1.284464    0.000000   0.054050  -0.031293
+
+ string: finished bead  12 energy=       -113.713380
+
+ string: running bead                    13
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000013.movecs
+  output vectors  = ./h2co_zts_par_dat_000013.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      59.4s
+
+
+ Starting SCF solution at      59.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.701801696716
+      One-electron energy =   -217.489252185732
+      Two-electron energy =     72.311902181615
+ Nuclear repulsion energy =     31.475548307401
+
+        Time for solution =      0.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.996054  -0.064387    0.000000  -0.001153   0.034833
+   2 h      -0.000000  -1.959187  -1.890709    0.000000  -0.012301   0.004363
+   3 c      -0.000000  -0.019288  -1.102258    0.000000  -0.008210  -0.023987
+   4 o       0.000000   0.095536   1.274430   -0.000000   0.021664  -0.015209
+
+ string: finished bead  13 energy=       -113.701802
+
+ string: running bead                    14
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000014.movecs
+  output vectors  = ./h2co_zts_par_dat_000014.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      59.4s
+
+
+ Starting SCF solution at      59.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.700120371978
+      One-electron energy =   -217.302064033000
+      Two-electron energy =     72.167844389437
+ Nuclear repulsion energy =     31.434099271585
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.974798   0.068115   -0.000000   0.007211  -0.015313
+   2 h      -0.000000  -1.959404  -1.890591    0.000000   0.002205  -0.000474
+   3 c      -0.000000  -0.032541  -1.140943    0.000000   0.005587   0.010202
+   4 o       0.000000   0.133248   1.256128   -0.000000  -0.015004   0.005585
+
+ string: finished bead  14 energy=       -113.700120
+
+ string: running bead                    15
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000015.movecs
+  output vectors  = ./h2co_zts_par_dat_000015.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      59.4s
+
+
+ Starting SCF solution at      59.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.707562016752
+      One-electron energy =   -217.187596045615
+      Two-electron energy =     72.060037965008
+ Nuclear repulsion energy =     31.419996063855
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.960215   0.201808    0.000000   0.008470  -0.054503
+   2 h      -0.000000  -1.959585  -1.890453   -0.000000   0.014041  -0.004963
+   3 c      -0.000000  -0.041371  -1.178386   -0.000000   0.017244   0.034654
+   4 o       0.000000   0.172150   1.235569   -0.000000  -0.039755   0.024812
+
+ string: finished bead  15 energy=       -113.707562
+
+ string: running bead                    16
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000016.movecs
+  output vectors  = ./h2co_zts_par_dat_000016.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      59.4s
+
+
+ Starting SCF solution at      59.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.720483259584
+      One-electron energy =   -217.167773750143
+      Two-electron energy =     72.009580121124
+ Nuclear repulsion energy =     31.437710369435
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.950729   0.340611    0.000000   0.000267  -0.072497
+   2 h       0.000000  -1.959752  -1.890312   -0.000000   0.022737  -0.007854
+   3 c      -0.000000  -0.046796  -1.214962    0.000000   0.020597   0.044553
+   4 o       0.000000   0.205568   1.211945   -0.000000  -0.043601   0.035798
+
+ string: finished bead  16 energy=       -113.720483
+
+ string: running bead                    17
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000017.movecs
+  output vectors  = ./h2co_zts_par_dat_000017.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      59.4s
+
+
+ Starting SCF solution at      59.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.734932380297
+      One-electron energy =   -217.182496860922
+      Two-electron energy =     71.992075114981
+ Nuclear repulsion energy =     31.455489365644
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.948482   0.497901    0.000000  -0.013004  -0.071926
+   2 h       0.000000  -1.960021  -1.890011    0.000000   0.027220  -0.009240
+   3 c       0.000000  -0.046688  -1.246888   -0.000000   0.016757   0.043359
+   4 o      -0.000000   0.222009   1.189792    0.000000  -0.030973   0.037807
+
+ string: finished bead  17 energy=       -113.734932
+
+ string: running bead                    18
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000018.movecs
+  output vectors  = ./h2co_zts_par_dat_000018.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      59.4s
+
+
+ Starting SCF solution at      59.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.747883778695
+      One-electron energy =   -217.194973910388
+      Two-electron energy =     71.988335698719
+ Nuclear repulsion energy =     31.458754432974
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.953287   0.657078   -0.000000  -0.023097  -0.063291
+   2 h      -0.000000  -1.960491  -1.888243    0.000000   0.027276  -0.009262
+   3 c       0.000000  -0.038207  -1.277142    0.000000   0.011323   0.037753
+   4 o      -0.000000   0.221487   1.165050   -0.000000  -0.015502   0.034800
+
+ string: finished bead  18 energy=       -113.747884
+
+ string: running bead                    19
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000019.movecs
+  output vectors  = ./h2co_zts_par_dat_000019.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      59.4s
+
+
+ Starting SCF solution at      59.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.758528856540
+      One-electron energy =   -217.191350064661
+      Two-electron energy =     71.986358780324
+ Nuclear repulsion energy =     31.446462427797
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.963032   0.794230   -0.000000  -0.024854  -0.054233
+   2 h       0.000000  -1.960741  -1.887654   -0.000000   0.024967  -0.008012
+   3 c      -0.000000  -0.023044  -1.315635    0.000000   0.007355   0.031815
+   4 o      -0.000000   0.214138   1.128027    0.000000  -0.007467   0.030429
+
+ string: finished bead  19 energy=       -113.758529
+
+ string: running bead                    20
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000020.movecs
+  output vectors  = ./h2co_zts_par_dat_000020.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      59.4s
+
+
+ Starting SCF solution at      59.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.767356874602
+      One-electron energy =   -217.150863700531
+      Two-electron energy =     71.971260325007
+ Nuclear repulsion energy =     31.412246500922
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.971591   0.924308    0.000000  -0.020946  -0.045041
+   2 h       0.000000  -1.960907  -1.887409   -0.000000   0.020999  -0.006417
+   3 c      -0.000000  -0.003903  -1.356330    0.000000   0.004937   0.026204
+   4 o      -0.000000   0.206199   1.087164    0.000000  -0.004989   0.025254
+
+ string: finished bead  20 energy=       -113.767357
+
+ string: running bead                    21
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000021.movecs
+  output vectors  = ./h2co_zts_par_dat_000021.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      59.4s
+
+
+ Starting SCF solution at      59.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.774365657262
+      One-electron energy =   -217.072324011218
+      Two-electron energy =     71.940291509807
+ Nuclear repulsion energy =     31.357666844149
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.974036   1.054109   -0.000000  -0.014852  -0.034962
+   2 h       0.000000  -1.960907  -1.887232    0.000000   0.016267  -0.004746
+   3 c      -0.000000   0.016859  -1.397109   -0.000000   0.003147   0.020550
+   4 o      -0.000000   0.200266   1.046140    0.000000  -0.004562   0.019158
+
+ string: finished bead  21 energy=       -113.774366
+
+ string: running bead                    22
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000022.movecs
+  output vectors  = ./h2co_zts_par_dat_000022.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      59.4s
+
+
+ Starting SCF solution at      59.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.779392974602
+      One-electron energy =   -216.962354190551
+      Two-electron energy =     71.895649886243
+ Nuclear repulsion energy =     31.287311329705
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.966594   1.181494   -0.000000  -0.008885  -0.024062
+   2 h       0.000000  -1.961380  -1.886256    0.000000   0.011522  -0.002817
+   3 c      -0.000000   0.037196  -1.439313    0.000000   0.001610   0.014451
+   4 o      -0.000000   0.196447   1.004660    0.000000  -0.004247   0.012429
+
+ string: finished bead  22 energy=       -113.779393
+
+ string: running bead                    23
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000023.movecs
+  output vectors  = ./h2co_zts_par_dat_000023.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      59.4s
+
+
+ Starting SCF solution at      59.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.782461693255
+      One-electron energy =   -216.792520894489
+      Two-electron energy =     71.823974769737
+ Nuclear repulsion energy =     31.186084431497
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.950052   1.312654   -0.000000  -0.003189  -0.012291
+   2 h      -0.000000  -1.962926  -1.883063    0.000000   0.006358  -0.000990
+   3 c      -0.000000   0.057264  -1.479126    0.000000   0.000510   0.007582
+   4 o       0.000000   0.195758   0.967796   -0.000000  -0.003680   0.005700
+
+ string: finished bead  23 energy=       -113.782462
+
+ string: gmax,grms,xrms,xmax=  0.11073975316805273        2.7114976995548250E-002   1.7417205739554997E-003   1.1697419140452719E-002
+ string: switching to fixed  point, stepsize=  0.20000000000000004     
+@zts    15   0.001742   0.011697   -113.8663312   -113.7018017   -113.7835161   -113.7001204   -113.7782123     62.2
+ string: Path Energy #                   15
+ string:                     1  -113.86633121957185     
+ string:                     2  -113.86474443676047     
+ string:                     3  -113.86054253527479     
+ string:                     4  -113.85405193949833     
+ string:                     5  -113.84520100930558     
+ string:                     6  -113.83335388107967     
+ string:                     7  -113.81788098304639     
+ string:                     8  -113.79894399928364     
+ string:                     9  -113.77746744616319     
+ string:                    10  -113.75457281281086     
+ string:                    11  -113.73221932525276     
+ string:                    12  -113.71337951342579     
+ string:                    13  -113.70180169671565     
+ string:                    14  -113.70012037197787     
+ string:                    15  -113.70756201675168     
+ string:                    16  -113.72048325958417     
+ string:                    17  -113.73493238029690     
+ string:                    18  -113.74788377869531     
+ string:                    19  -113.75852885653985     
+ string:                    20  -113.76735687460162     
+ string:                    21  -113.77436565726205     
+ string:                    22  -113.77939297460227     
+ string:                    23  -113.78246169325521     
+ string:                    24  -113.78351608545202     
+ string: iteration #                   16
+ string: Fixed Point step
+ string: <g|s>=   8.8226637296293289E-003
+ string: <s|s>=   8.8226637296293289E-003
+ string: running bead                     2
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = ./h2co_zts_par_dat_000002.movecs
+  output vectors  = ./h2co_zts_par_dat_000002.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      62.2s
+
+
+ Starting SCF solution at      62.2s
+
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -113.864760630838
+      One-electron energy =   -218.120611658804
+      Two-electron energy =     72.548326899125
+ Nuclear repulsion energy =     31.707524128840
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.829881  -1.890967    0.000000   0.007283   0.011926
+   2 h       0.000000  -1.794248  -2.031393    0.000000  -0.016265  -0.002632
+   3 c      -0.000000   0.000707  -0.938185   -0.000000   0.001989  -0.011210
+   4 o      -0.000000   0.000244   1.306375   -0.000000   0.006993   0.001917
+
+ string: finished bead   2 energy=       -113.864761
+ string: running bead                     3
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000003.movecs
+  output vectors  = ./h2co_zts_par_dat_000003.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      62.3s
+
+
+ Starting SCF solution at      62.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.860496087912
+      One-electron energy =   -218.204472732854
+      Two-electron energy =     72.604346086759
+ Nuclear repulsion energy =     31.739630558184
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.895507  -1.769369    0.000000   0.013958   0.022932
+   2 h      -0.000000  -1.857224  -1.995564    0.000000  -0.030339  -0.001874
+   3 c      -0.000000   0.000861  -0.938413   -0.000000   0.004577  -0.011413
+   4 o      -0.000000   0.003308   1.300898   -0.000000   0.011804  -0.009645
+
+ string: finished bead   3 energy=       -113.860496
+
+ string: running bead                     4
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000004.movecs
+  output vectors  = ./h2co_zts_par_dat_000004.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      62.2s
+
+
+ Starting SCF solution at      62.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.853944169495
+      One-electron energy =   -218.346742791689
+      Two-electron energy =     72.690898974643
+ Nuclear repulsion energy =     31.801899647552
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.953176  -1.636911    0.000000   0.017944   0.035235
+   2 h      -0.000000  -1.905895  -1.947594   -0.000000  -0.038989   0.002030
+   3 c      -0.000000   0.001021  -0.938521   -0.000000   0.004032  -0.015386
+   4 o      -0.000000   0.004392   1.296899   -0.000000   0.017013  -0.021879
+
+ string: finished bead   4 energy=       -113.853944
+
+ string: running bead                     5
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000005.movecs
+  output vectors  = ./h2co_zts_par_dat_000005.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      62.2s
+
+
+ Starting SCF solution at      62.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.844932434422
+      One-electron energy =   -218.439734721207
+      Two-electron energy =     72.757134815885
+ Nuclear repulsion energy =     31.837667470901
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.004223  -1.479419    0.000000   0.017968   0.049884
+   2 h      -0.000000  -1.933330  -1.908335   -0.000000  -0.043481   0.006591
+   3 c       0.000000   0.002489  -0.941780   -0.000000   0.001086  -0.027412
+   4 o       0.000000   0.004298   1.296697    0.000000   0.024427  -0.029062
+
+ string: finished bead   5 energy=       -113.844932
+
+ string: running bead                     6
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000006.movecs
+  output vectors  = ./h2co_zts_par_dat_000006.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      62.2s
+
+
+ Starting SCF solution at      62.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.832850583628
+      One-electron energy =   -218.494559942090
+      Two-electron energy =     72.806366725444
+ Nuclear repulsion energy =     31.855342633018
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.044344  -1.301830   -0.000000   0.013432   0.066231
+   2 h      -0.000000  -1.947326  -1.887378   -0.000000  -0.046443   0.009905
+   3 c       0.000000   0.006725  -0.949838    0.000000  -0.001213  -0.042193
+   4 o       0.000000   0.004570   1.295990    0.000000   0.034223  -0.033942
+
+ string: finished bead   6 energy=       -113.832851
+
+ string: running bead                     7
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000007.movecs
+  output vectors  = ./h2co_zts_par_dat_000007.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      62.2s
+
+
+ Starting SCF solution at      62.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.817177928951
+      One-electron energy =   -218.519008608157
+      Two-electron energy =     72.840326416182
+ Nuclear repulsion energy =     31.861504263024
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.072715  -1.106621    0.000000   0.005633   0.082723
+   2 h      -0.000000  -1.952180  -1.882923   -0.000000  -0.048551   0.011613
+   3 c       0.000000   0.013148  -0.960437   -0.000000  -0.003152  -0.055636
+   4 o       0.000000   0.004611   1.295144    0.000000   0.046070  -0.038700
+
+ string: finished bead   7 energy=       -113.817178
+
+ string: running bead                     8
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000008.movecs
+  output vectors  = ./h2co_zts_par_dat_000008.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      62.2s
+
+
+ Starting SCF solution at      62.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.798152673871
+      One-electron energy =   -218.497973924868
+      Two-electron energy =     72.849617805461
+ Nuclear repulsion energy =     31.850203445535
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.083533  -0.906615   -0.000000  -0.003151   0.097293
+   2 h      -0.000000  -1.955011  -1.883486    0.000000  -0.048777   0.012558
+   3 c      -0.000000   0.015366  -0.973403   -0.000000  -0.006594  -0.066880
+   4 o       0.000000   0.004917   1.294915    0.000000   0.058521  -0.042971
+
+ string: finished bead   8 energy=       -113.798153
+
+ string: running bead                     9
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000009.movecs
+  output vectors  = ./h2co_zts_par_dat_000009.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      62.2s
+
+
+ Starting SCF solution at      62.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.776640520097
+      One-electron energy =   -218.405251135551
+      Two-electron energy =     72.818745897829
+ Nuclear repulsion energy =     31.809864717625
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.079687  -0.711782   -0.000000  -0.011137   0.107663
+   2 h       0.000000  -1.955986  -1.883733   -0.000000  -0.046858   0.012875
+   3 c      -0.000000   0.014820  -0.988523    0.000000  -0.011265  -0.075165
+   4 o       0.000000   0.010585   1.296524   -0.000000   0.069260  -0.045374
+
+ string: finished bead   9 energy=       -113.776641
+
+ string: running bead                    10
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000010.movecs
+  output vectors  = ./h2co_zts_par_dat_000010.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      62.3s
+
+
+ Starting SCF solution at      62.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.753756537053
+      One-electron energy =   -218.237004338515
+      Two-electron energy =     72.742710571178
+ Nuclear repulsion energy =     31.740537230284
+
+        Time for solution =      1.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.062325  -0.521555   -0.000000  -0.016593   0.110818
+   2 h      -0.000000  -1.956322  -1.884001    0.000000  -0.042490   0.012436
+   3 c      -0.000000   0.009581  -1.005158    0.000000  -0.016100  -0.078272
+   4 o       0.000000   0.017730   1.300598   -0.000000   0.075182  -0.044982
+
+ string: finished bead  10 energy=       -113.753757
+
+ string: running bead                    11
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000011.movecs
+  output vectors  = ./h2co_zts_par_dat_000011.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      62.3s
+
+
+ Starting SCF solution at      62.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.731471835241
+      One-electron energy =   -218.006449427499
+      Two-electron energy =     72.624387635206
+ Nuclear repulsion energy =     31.650589957051
+
+        Time for solution =      1.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.037508  -0.341495   -0.000000  -0.017067   0.102181
+   2 h       0.000000  -1.956560  -1.884068   -0.000000  -0.035265   0.011056
+   3 c      -0.000000   0.000584  -1.025551    0.000000  -0.019244  -0.072437
+   4 o       0.000000   0.029375   1.303741   -0.000000   0.071575  -0.040800
+
+ string: finished bead  11 energy=       -113.731472
+
+ string: running bead                    12
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000012.movecs
+  output vectors  = ./h2co_zts_par_dat_000012.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      62.3s
+
+
+ Starting SCF solution at      62.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.712833606815
+      One-electron energy =   -217.745866912286
+      Two-electron energy =     72.475233797175
+ Nuclear repulsion energy =     31.557799508295
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.013156  -0.183956    0.000000  -0.011281   0.076566
+   2 h      -0.000000  -1.956864  -1.884045    0.000000  -0.024819   0.008382
+   3 c      -0.000000  -0.009393  -1.055311   -0.000000  -0.017336  -0.053659
+   4 o       0.000000   0.055144   1.298510    0.000000   0.053436  -0.031289
+
+ string: finished bead  12 energy=       -113.712834
+
+ string: running bead                    13
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000013.movecs
+  output vectors  = ./h2co_zts_par_dat_000013.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      62.3s
+
+
+ Starting SCF solution at      62.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.701621884948
+      One-electron energy =   -217.493385342577
+      Two-electron energy =     72.312013372660
+ Nuclear repulsion energy =     31.479750084969
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.991496  -0.044908    0.000000  -0.001248   0.033374
+   2 h      -0.000000  -1.957135  -1.884078    0.000000  -0.011656   0.004200
+   3 c      -0.000000  -0.020363  -1.091831   -0.000000  -0.007886  -0.022699
+   4 o       0.000000   0.091159   1.285473   -0.000000   0.020790  -0.014876
+
+ string: finished bead  13 energy=       -113.701622
+
+ string: running bead                    14
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000014.movecs
+  output vectors  = ./h2co_zts_par_dat_000014.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      62.2s
+
+
+ Starting SCF solution at      62.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.700194215577
+      One-electron energy =   -217.298833020472
+      Two-electron energy =     72.164877502344
+ Nuclear repulsion energy =     31.433761302551
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.973611   0.080033   -0.000000   0.007032  -0.016293
+   2 h      -0.000000  -1.957628  -1.883815    0.000000   0.002625  -0.000613
+   3 c      -0.000000  -0.032099  -1.133232    0.000000   0.005790   0.010751
+   4 o       0.000000   0.133933   1.264560   -0.000000  -0.015447   0.006155
+
+ string: finished bead  14 energy=       -113.700194
+
+ string: running bead                    15
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000015.movecs
+  output vectors  = ./h2co_zts_par_dat_000015.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      62.2s
+
+
+ Starting SCF solution at      62.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.707700941080
+      One-electron energy =   -217.185327238095
+      Two-electron energy =     72.058187446556
+ Nuclear repulsion energy =     31.419438850459
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.961764   0.208377    0.000000   0.008197  -0.054899
+   2 h      -0.000000  -1.957996  -1.883583   -0.000000   0.014423  -0.005036
+   3 c      -0.000000  -0.040347  -1.172621   -0.000000   0.017088   0.034715
+   4 o       0.000000   0.175948   1.241668    0.000000  -0.039709   0.025221
+
+ string: finished bead  15 energy=       -113.707701
+
+ string: running bead                    16
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000016.movecs
+  output vectors  = ./h2co_zts_par_dat_000016.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      62.2s
+
+
+ Starting SCF solution at      62.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.720597090046
+      One-electron energy =   -217.160445590372
+      Two-electron energy =     72.005947977262
+ Nuclear repulsion energy =     31.433900523064
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.954232   0.345401   -0.000000   0.000161  -0.072557
+   2 h       0.000000  -1.958208  -1.883428   -0.000000   0.022961  -0.007915
+   3 c      -0.000000  -0.045232  -1.209798    0.000000   0.020333   0.044284
+   4 o       0.000000   0.210272   1.217367   -0.000000  -0.043454   0.036188
+
+ string: finished bead  16 energy=       -113.720597
+
+ string: running bead                    17
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000017.movecs
+  output vectors  = ./h2co_zts_par_dat_000017.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      62.2s
+
+
+ Starting SCF solution at      62.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.735006442748
+      One-electron energy =   -217.170184812297
+      Two-electron energy =     71.986422286272
+ Nuclear repulsion energy =     31.448756083278
+
+        Time for solution =      1.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.953370   0.501577    0.000000  -0.012834  -0.071908
+   2 h       0.000000  -1.958490  -1.883011    0.000000   0.027258  -0.009302
+   3 c       0.000000  -0.044557  -1.242061   -0.000000   0.016608   0.042975
+   4 o      -0.000000   0.227208   1.194891    0.000000  -0.031032   0.038236
+
+ string: finished bead  17 energy=       -113.735006
+
+ string: running bead                    18
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000018.movecs
+  output vectors  = ./h2co_zts_par_dat_000018.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      62.2s
+
+
+ Starting SCF solution at      62.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.747936320015
+      One-electron energy =   -217.174514386407
+      Two-electron energy =     71.979185578338
+ Nuclear repulsion energy =     31.447392488054
+
+        Time for solution =      1.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.960066   0.661469   -0.000000  -0.022230  -0.063345
+   2 h      -0.000000  -1.959004  -1.879363    0.000000   0.027205  -0.009367
+   3 c       0.000000  -0.035810  -1.270577    0.000000   0.011235   0.037335
+   4 o       0.000000   0.227378   1.171926   -0.000000  -0.016211   0.035377
+
+ string: finished bead  18 energy=       -113.747936
+
+ string: running bead                    19
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000019.movecs
+  output vectors  = ./h2co_zts_par_dat_000019.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      62.2s
+
+
+ Starting SCF solution at      62.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.758628453643
+      One-electron energy =   -217.165737794938
+      Two-electron energy =     71.974834444125
+ Nuclear repulsion energy =     31.432274897170
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.972077   0.798010    0.000000  -0.023699  -0.054192
+   2 h       0.000000  -1.959254  -1.878792   -0.000000   0.024743  -0.008228
+   3 c      -0.000000  -0.020181  -1.309347    0.000000   0.007336   0.031429
+   4 o      -0.000000   0.221817   1.134568    0.000000  -0.008380   0.030991
+
+ string: finished bead  19 energy=       -113.758628
+
+ string: running bead                    20
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000020.movecs
+  output vectors  = ./h2co_zts_par_dat_000020.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      62.2s
+
+
+ Starting SCF solution at      62.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.767438157276
+      One-electron energy =   -217.127079726629
+      Two-electron energy =     71.960551454481
+ Nuclear repulsion energy =     31.399090114872
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.979767   0.929639    0.000000  -0.019792  -0.044934
+   2 h       0.000000  -1.959806  -1.877828   -0.000000   0.020780  -0.006620
+   3 c      -0.000000  -0.001601  -1.348907    0.000000   0.004936   0.025885
+   4 o      -0.000000   0.212764   1.094849    0.000000  -0.005925   0.025669
+
+ string: finished bead  20 energy=       -113.767438
+
+ string: running bead                    21
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000021.movecs
+  output vectors  = ./h2co_zts_par_dat_000021.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      62.3s
+
+
+ Starting SCF solution at      62.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.774411402929
+      One-electron energy =   -217.052099228041
+      Two-electron energy =     71.931128594240
+ Nuclear repulsion energy =     31.346559230872
+
+        Time for solution =      1.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.980534   1.061023   -0.000000  -0.013929  -0.034827
+   2 h       0.000000  -1.960568  -1.876461    0.000000   0.016069  -0.004906
+   3 c      -0.000000   0.018243  -1.388293   -0.000000   0.003193   0.020275
+   4 o      -0.000000   0.205268   1.055250    0.000000  -0.005333   0.019458
+
+ string: finished bead  21 energy=       -113.774411
+
+ string: running bead                    22
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000022.movecs
+  output vectors  = ./h2co_zts_par_dat_000022.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      62.2s
+
+
+ Starting SCF solution at      62.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.779415760139
+      One-electron energy =   -216.945398052825
+      Two-electron energy =     71.887878297098
+ Nuclear repulsion energy =     31.278103995587
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.971437   1.189897   -0.000000  -0.008267  -0.023931
+   2 h       0.000000  -1.961108  -1.875414    0.000000   0.011303  -0.002953
+   3 c      -0.000000   0.038368  -1.429694   -0.000000   0.001715   0.014213
+   4 o      -0.000000   0.200106   1.014637    0.000000  -0.004752   0.012671
+
+ string: finished bead  22 energy=       -113.779416
+
+ string: running bead                    23
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000023.movecs
+  output vectors  = ./h2co_zts_par_dat_000023.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      62.3s
+
+
+ Starting SCF solution at      62.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.782467475206
+      One-electron energy =   -216.783027310616
+      Two-electron energy =     71.819519750292
+ Nuclear repulsion energy =     31.181040085118
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.953146   1.321350   -0.000000  -0.003086  -0.012241
+   2 h      -0.000000  -1.962215  -1.873161    0.000000   0.006192  -0.001082
+   3 c      -0.000000   0.058574  -1.469803    0.000000   0.000600   0.007418
+   4 o       0.000000   0.198485   0.977415   -0.000000  -0.003706   0.005905
+
+ string: finished bead  23 energy=       -113.782467
+
+ string: sum0,sum0_old=  0.21131726080053029       0.21177673843638281                         1 T  0.20000000000000004                         1
+ string: gmax,grms,xrms,xmax=  0.11081849319280290        2.7087644579969112E-002   9.2797822470813991E-003   6.7755295808271804E-002
+ string: switching to damped Verlet, stepsize=  0.20000000000000004     
+@zts    16   0.009280   0.067755   -113.8663312   -113.7016219   -113.7835161   -113.7001942   -113.7780118     65.0
+ string: Path Energy #                   16
+ string:                     1  -113.86633121957185     
+ string:                     2  -113.86476063083819     
+ string:                     3  -113.86049608791203     
+ string:                     4  -113.85394416949467     
+ string:                     5  -113.84493243442151     
+ string:                     6  -113.83285058362750     
+ string:                     7  -113.81717792895066     
+ string:                     8  -113.79815267387143     
+ string:                     9  -113.77664052009727     
+ string:                    10  -113.75375653705287     
+ string:                    11  -113.73147183524125     
+ string:                    12  -113.71283360681545     
+ string:                    13  -113.70162188494825     
+ string:                    14  -113.70019421557656     
+ string:                    15  -113.70770094107965     
+ string:                    16  -113.72059709004560     
+ string:                    17  -113.73500644274800     
+ string:                    18  -113.74793632001470     
+ string:                    19  -113.75862845364290     
+ string:                    20  -113.76743815727556     
+ string:                    21  -113.77441140292949     
+ string:                    22  -113.77941576013883     
+ string:                    23  -113.78246747520649     
+ string:                    24  -113.78351608545202     
+ string: iteration #                   17
+ string: Damped Verlet step, stepsize=  0.20000000000000004     
+ string: running bead                     2
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = ./h2co_zts_par_dat_000002.movecs
+  output vectors  = ./h2co_zts_par_dat_000002.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      65.0s
+
+
+ Starting SCF solution at      65.0s
+
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -113.864754151073
+      One-electron energy =   -218.120822144571
+      Two-electron energy =     72.548454508065
+ Nuclear repulsion energy =     31.707613485433
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.830029  -1.890692    0.000000   0.007296   0.011952
+   2 h       0.000000  -1.794390  -2.031312    0.000000  -0.016299  -0.002631
+   3 c      -0.000000   0.000707  -0.938186   -0.000000   0.001999  -0.011212
+   4 o      -0.000000   0.000251   1.306363   -0.000000   0.007004   0.001892
+
+ string: finished bead   2 energy=       -113.864754
+ string: running bead                     3
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000003.movecs
+  output vectors  = ./h2co_zts_par_dat_000003.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      65.0s
+
+
+ Starting SCF solution at      65.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.860486251759
+      One-electron energy =   -218.204775492181
+      Two-electron energy =     72.604526029671
+ Nuclear repulsion energy =     31.739763210751
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.895614  -1.769122    0.000000   0.013965   0.022956
+   2 h      -0.000000  -1.857314  -1.995475    0.000000  -0.030355  -0.001866
+   3 c      -0.000000   0.000861  -0.938413   -0.000000   0.004578  -0.011423
+   4 o      -0.000000   0.003310   1.300890   -0.000000   0.011813  -0.009667
+
+ string: finished bead   3 energy=       -113.860486
+
+ string: running bead                     4
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000004.movecs
+  output vectors  = ./h2co_zts_par_dat_000004.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      65.0s
+
+
+ Starting SCF solution at      65.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.853931440080
+      One-electron energy =   -218.346958237414
+      Two-electron energy =     72.691049846346
+ Nuclear repulsion energy =     31.801976950989
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.953260  -1.636649    0.000000   0.017943   0.035260
+   2 h      -0.000000  -1.905940  -1.947529   -0.000000  -0.038998   0.002037
+   3 c      -0.000000   0.001023  -0.938526   -0.000000   0.004031  -0.015408
+   4 o      -0.000000   0.004392   1.296898   -0.000000   0.017024  -0.021889
+
+ string: finished bead   4 energy=       -113.853931
+
+ string: running bead                     5
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000005.movecs
+  output vectors  = ./h2co_zts_par_dat_000005.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      65.0s
+
+
+ Starting SCF solution at      65.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.844922422597
+      One-electron energy =   -218.439816724337
+      Two-electron energy =     72.757198135698
+ Nuclear repulsion energy =     31.837696166042
+
+        Time for solution =      0.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.004261  -1.479249    0.000000   0.017962   0.049905
+   2 h      -0.000000  -1.933343  -1.908315   -0.000000  -0.043483   0.006595
+   3 c       0.000000   0.002493  -0.941788   -0.000000   0.001086  -0.027440
+   4 o       0.000000   0.004298   1.296697    0.000000   0.024434  -0.029060
+
+ string: finished bead   5 energy=       -113.844922
+
+ string: running bead                     6
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000006.movecs
+  output vectors  = ./h2co_zts_par_dat_000006.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      65.0s
+
+
+ Starting SCF solution at      65.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.832832136815
+      One-electron energy =   -218.494613227997
+      Two-electron energy =     72.806412572795
+ Nuclear repulsion energy =     31.855368518387
+
+        Time for solution =      0.4s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.043990  -1.301181   -0.000000   0.013419   0.066255
+   2 h      -0.000000  -1.947722  -1.886980   -0.000000  -0.046446   0.009907
+   3 c       0.000000   0.006342  -0.949460    0.000000  -0.001211  -0.042212
+   4 o       0.000000   0.004180   1.296381    0.000000   0.034238  -0.033950
+
+ string: finished bead   6 energy=       -113.832832
+
+ string: running bead                     7
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000007.movecs
+  output vectors  = ./h2co_zts_par_dat_000007.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      65.0s
+
+
+ Starting SCF solution at      65.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.817145667389
+      One-electron energy =   -218.519030199916
+      Two-electron energy =     72.840377612503
+ Nuclear repulsion energy =     31.861506920024
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.072345  -1.105077    0.000000   0.005612   0.082754
+   2 h      -0.000000  -1.952573  -1.881752   -0.000000  -0.048552   0.011616
+   3 c       0.000000   0.012762  -0.959289   -0.000000  -0.003154  -0.055663
+   4 o       0.000000   0.004221   1.296316    0.000000   0.046094  -0.038706
+
+ string: finished bead   7 energy=       -113.817146
+
+ string: running bead                     8
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000008.movecs
+  output vectors  = ./h2co_zts_par_dat_000008.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      65.0s
+
+
+ Starting SCF solution at      65.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.798067421377
+      One-electron energy =   -218.497716890048
+      Two-electron energy =     72.849573592852
+ Nuclear repulsion energy =     31.850075875819
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.083493  -0.903830   -0.000000  -0.003213   0.097347
+   2 h      -0.000000  -1.954846  -1.882310    0.000000  -0.048772   0.012551
+   3 c      -0.000000   0.015354  -0.971904   -0.000000  -0.006594  -0.066931
+   4 o       0.000000   0.004487   1.296482    0.000000   0.058580  -0.042967
+
+ string: finished bead   8 energy=       -113.798067
+
+ string: running bead                     9
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000009.movecs
+  output vectors  = ./h2co_zts_par_dat_000009.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      65.0s
+
+
+ Starting SCF solution at      65.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.776543394329
+      One-electron energy =   -218.404629031086
+      Two-electron energy =     72.818491641179
+ Nuclear repulsion energy =     31.809593995579
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.078774  -0.709379   -0.000000  -0.011194   0.107694
+   2 h       0.000000  -1.956596  -1.882945   -0.000000  -0.046844   0.012867
+   3 c      -0.000000   0.014014  -0.987423    0.000000  -0.011271  -0.075201
+   4 o       0.000000   0.009388   1.297714   -0.000000   0.069309  -0.045359
+
+ string: finished bead   9 energy=       -113.776543
+
+ string: running bead                    10
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000010.movecs
+  output vectors  = ./h2co_zts_par_dat_000010.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      65.0s
+
+
+ Starting SCF solution at      65.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.753651923821
+      One-electron energy =   -218.236060387204
+      Two-electron energy =     72.742265216360
+ Nuclear repulsion energy =     31.740143247024
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.061431  -0.519950   -0.000000  -0.016609   0.110809
+   2 h      -0.000000  -1.957104  -1.883221    0.000000  -0.042461   0.012432
+   3 c      -0.000000   0.008759  -1.004470    0.000000  -0.016121  -0.078274
+   4 o       0.000000   0.017002   1.301394   -0.000000   0.075190  -0.044968
+
+ string: finished bead  10 energy=       -113.753652
+
+ string: running bead                    11
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000011.movecs
+  output vectors  = ./h2co_zts_par_dat_000011.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      65.0s
+
+
+ Starting SCF solution at      65.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.731305683806
+      One-electron energy =   -218.004482182315
+      Two-electron energy =     72.623318616889
+ Nuclear repulsion energy =     31.649857881621
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.036535  -0.339462   -0.000000  -0.017044   0.102051
+   2 h       0.000000  -1.957342  -1.883286   -0.000000  -0.035190   0.011042
+   3 c      -0.000000  -0.000275  -1.025006    0.000000  -0.019260  -0.072344
+   4 o       0.000000   0.028800   1.304481   -0.000000   0.071494  -0.040750
+
+ string: finished bead  11 energy=       -113.731306
+
+ string: running bead                    12
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000012.movecs
+  output vectors  = ./h2co_zts_par_dat_000012.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      65.1s
+
+
+ Starting SCF solution at      65.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.712726267229
+      One-electron energy =   -217.744143001450
+      Two-electron energy =     72.474175155824
+ Nuclear repulsion energy =     31.557241578397
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.012224  -0.182203    0.000000  -0.011219   0.076319
+   2 h      -0.000000  -1.957646  -1.883264    0.000000  -0.024731   0.008359
+   3 c      -0.000000  -0.010251  -1.054785   -0.000000  -0.017301  -0.053476
+   4 o       0.000000   0.054615   1.299200    0.000000   0.053251  -0.031203
+
+ string: finished bead  12 energy=       -113.712726
+
+ string: running bead                    13
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000013.movecs
+  output vectors  = ./h2co_zts_par_dat_000013.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      65.0s
+
+
+ Starting SCF solution at      65.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.701586972555
+      One-electron energy =   -217.492303325901
+      Two-electron energy =     72.311235153121
+ Nuclear repulsion energy =     31.479481200225
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.990618  -0.043447    0.000000  -0.001190   0.033106
+   2 h      -0.000000  -1.957917  -1.883296    0.000000  -0.011576   0.004176
+   3 c      -0.000000  -0.021207  -1.091276    0.000000  -0.007820  -0.022506
+   4 o       0.000000   0.090613   1.286139   -0.000000   0.020586  -0.014775
+
+ string: finished bead  13 energy=       -113.701587
+
+ string: running bead                    14
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000014.movecs
+  output vectors  = ./h2co_zts_par_dat_000014.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      65.1s
+
+
+ Starting SCF solution at      65.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.700209154328
+      One-electron energy =   -217.298257056748
+      Two-electron energy =     72.164367383714
+ Nuclear repulsion energy =     31.433680518706
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.973170   0.081173   -0.000000   0.007058  -0.016494
+   2 h      -0.000000  -1.958018  -1.883229    0.000000   0.002680  -0.000634
+   3 c      -0.000000  -0.032524  -1.132817    0.000000   0.005851   0.010887
+   4 o       0.000000   0.133726   1.265046   -0.000000  -0.015589   0.006241
+
+ string: finished bead  14 energy=       -113.700209
+
+ string: running bead                    15
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000015.movecs
+  output vectors  = ./h2co_zts_par_dat_000015.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      65.0s
+
+
+ Starting SCF solution at      65.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.707736010390
+      One-electron energy =   -217.185177698386
+      Two-electron energy =     72.057967898228
+ Nuclear repulsion energy =     31.419473789768
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.961349   0.209206    0.000000   0.008189  -0.054989
+   2 h      -0.000000  -1.958388  -1.883192   -0.000000   0.014453  -0.005048
+   3 c      -0.000000  -0.040754  -1.172350   -0.000000   0.017115   0.034771
+   4 o       0.000000   0.175667   1.241981    0.000000  -0.039757   0.025266
+
+ string: finished bead  15 energy=       -113.707736
+
+ string: running bead                    16
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000016.movecs
+  output vectors  = ./h2co_zts_par_dat_000016.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      65.0s
+
+
+ Starting SCF solution at      65.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.720646329089
+      One-electron energy =   -217.160451699205
+      Two-electron energy =     72.005842997602
+ Nuclear repulsion energy =     31.433962372515
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.953838   0.346329    0.000000   0.000133  -0.072582
+   2 h       0.000000  -1.958600  -1.883036   -0.000000   0.022978  -0.007921
+   3 c      -0.000000  -0.045621  -1.209518    0.000000   0.020335   0.044299
+   4 o       0.000000   0.209940   1.217680   -0.000000  -0.043445   0.036204
+
+ string: finished bead  16 energy=       -113.720646
+
+ string: running bead                    17
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000017.movecs
+  output vectors  = ./h2co_zts_par_dat_000017.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      65.0s
+
+
+ Starting SCF solution at      65.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.735053540299
+      One-electron energy =   -217.170260500549
+      Two-electron energy =     71.986407989312
+ Nuclear repulsion energy =     31.448798970939
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.952999   0.502526    0.000000  -0.012863  -0.071889
+   2 h       0.000000  -1.958883  -1.882608    0.000000   0.027259  -0.009303
+   3 c       0.000000  -0.044918  -1.241767   -0.000000   0.016597   0.042965
+   4 o      -0.000000   0.226814   1.195205    0.000000  -0.030993   0.038227
+
+ string: finished bead  17 energy=       -113.735054
+
+ string: running bead                    18
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000018.movecs
+  output vectors  = ./h2co_zts_par_dat_000018.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      65.0s
+
+
+ Starting SCF solution at      65.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.748013681591
+      One-electron energy =   -217.174662436531
+      Two-electron energy =     71.979234890155
+ Nuclear repulsion energy =     31.447413864785
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.958074   0.664694   -0.000000  -0.022205  -0.063306
+   2 h      -0.000000  -1.959100  -1.880109    0.000000   0.027198  -0.009338
+   3 c       0.000000  -0.036273  -1.270092    0.000000   0.011185   0.037311
+   4 o       0.000000   0.224871   1.172625   -0.000000  -0.016178   0.035333
+
+ string: finished bead  18 energy=       -113.748014
+
+ string: running bead                    19
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000019.movecs
+  output vectors  = ./h2co_zts_par_dat_000019.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      65.0s
+
+
+ Starting SCF solution at      65.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.758684197070
+      One-electron energy =   -217.165714450962
+      Two-electron energy =     71.974829447172
+ Nuclear repulsion energy =     31.432200806719
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.971734   0.798770    0.000000  -0.023696  -0.054140
+   2 h       0.000000  -1.959646  -1.878791   -0.000000   0.024720  -0.008219
+   3 c      -0.000000  -0.020462  -1.309581    0.000000   0.007323   0.031400
+   4 o      -0.000000   0.221376   1.134333    0.000000  -0.008348   0.030960
+
+ string: finished bead  19 energy=       -113.758684
+
+ string: running bead                    20
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000020.movecs
+  output vectors  = ./h2co_zts_par_dat_000020.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      65.0s
+
+
+ Starting SCF solution at      65.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.767475018826
+      One-electron energy =   -217.126895695580
+      Two-electron energy =     71.960479965211
+ Nuclear repulsion energy =     31.398940711543
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.979771   0.929476    0.000000  -0.019782  -0.044888
+   2 h       0.000000  -1.959810  -1.878603   -0.000000   0.020758  -0.006612
+   3 c      -0.000000  -0.001508  -1.349874    0.000000   0.004928   0.025859
+   4 o      -0.000000   0.212729   1.093882    0.000000  -0.005904   0.025641
+
+ string: finished bead  20 energy=       -113.767475
+
+ string: running bead                    21
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000021.movecs
+  output vectors  = ./h2co_zts_par_dat_000021.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      65.0s
+
+
+ Starting SCF solution at      65.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.774432181054
+      One-electron energy =   -217.051858945453
+      Two-electron energy =     71.931036091741
+ Nuclear repulsion energy =     31.346390672659
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.980893   1.059913   -0.000000  -0.013922  -0.034790
+   2 h       0.000000  -1.960180  -1.878020    0.000000   0.016052  -0.004900
+   3 c      -0.000000   0.018704  -1.390001   -0.000000   0.003187   0.020253
+   4 o      -0.000000   0.205640   1.053545    0.000000  -0.005317   0.019436
+
+ string: finished bead  21 energy=       -113.774432
+
+ string: running bead                    22
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000022.movecs
+  output vectors  = ./h2co_zts_par_dat_000022.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      65.0s
+
+
+ Starting SCF solution at      65.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.779425267858
+      One-electron energy =   -216.945103871123
+      Two-electron energy =     71.887756783196
+ Nuclear repulsion energy =     31.277921820069
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.971785   1.188645   -0.000000  -0.008263  -0.023905
+   2 h       0.000000  -1.960720  -1.876972    0.000000   0.011290  -0.002948
+   3 c      -0.000000   0.038806  -1.431352    0.000000   0.001712   0.014197
+   4 o      -0.000000   0.200493   1.012986    0.000000  -0.004739   0.012657
+
+ string: finished bead  22 energy=       -113.779425
+
+ string: running bead                    23
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000023.movecs
+  output vectors  = ./h2co_zts_par_dat_000023.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      65.0s
+
+
+ Starting SCF solution at      65.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.782469866840
+      One-electron energy =   -216.782731787210
+      Two-electron energy =     71.819387696234
+ Nuclear repulsion energy =     31.180874224136
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.953699   1.319567   -0.000000  -0.003086  -0.012228
+   2 h      -0.000000  -1.961631  -1.875112    0.000000   0.006183  -0.001081
+   3 c      -0.000000   0.059186  -1.471791    0.000000   0.000600   0.007408
+   4 o       0.000000   0.199074   0.975437   -0.000000  -0.003697   0.005901
+
+ string: finished bead  23 energy=       -113.782470
+
+ string: gmax,grms,xrms,xmax=  0.11080925496084837        2.7079352269941449E-002   9.3688357622979208E-004   8.0469847076462455E-003
+ string: switching to fixed  point, stepsize=  0.20000000000000004     
+@zts    17   0.000937   0.008047   -113.8663312   -113.7015870   -113.7835161   -113.7002092   -113.7779978     67.7
+ string: Path Energy #                   17
+ string:                     1  -113.86633121957185     
+ string:                     2  -113.86475415107287     
+ string:                     3  -113.86048625175903     
+ string:                     4  -113.85393144008020     
+ string:                     5  -113.84492242259704     
+ string:                     6  -113.83283213681460     
+ string:                     7  -113.81714566738907     
+ string:                     8  -113.79806742137683     
+ string:                     9  -113.77654339432880     
+ string:                    10  -113.75365192382077     
+ string:                    11  -113.73130568380584     
+ string:                    12  -113.71272626722913     
+ string:                    13  -113.70158697255475     
+ string:                    14  -113.70020915432777     
+ string:                    15  -113.70773601039008     
+ string:                    16  -113.72064632908899     
+ string:                    17  -113.73505354029859     
+ string:                    18  -113.74801368159059     
+ string:                    19  -113.75868419707015     
+ string:                    20  -113.76747501882589     
+ string:                    21  -113.77443218105398     
+ string:                    22  -113.77942526785829     
+ string:                    23  -113.78246986683966     
+ string:                    24  -113.78351608545202     
+ string: iteration #                   18
+ string: Fixed Point step
+ string: <g|s>=   8.7994958323149939E-003
+ string: <s|s>=   8.7994958323149939E-003
+ string: running bead                     2
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = ./h2co_zts_par_dat_000002.movecs
+  output vectors  = ./h2co_zts_par_dat_000002.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      67.7s
+
+
+ Starting SCF solution at      67.7s
+
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -113.864754837907
+      One-electron energy =   -218.174332668986
+      Two-electron energy =     72.573746913658
+ Nuclear repulsion energy =     31.735830917420
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.832672  -1.887281    0.000000   0.007669   0.011924
+   2 h       0.000000  -1.792589  -2.028862    0.000000  -0.016066  -0.002346
+   3 c      -0.000000   0.001487  -0.935561   -0.000000   0.001358  -0.008499
+   4 o      -0.000000   0.000062   1.306234   -0.000000   0.007039  -0.001079
+
+ string: finished bead   2 energy=       -113.864755
+ string: running bead                     3
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000003.movecs
+  output vectors  = ./h2co_zts_par_dat_000003.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      67.7s
+
+
+ Starting SCF solution at      67.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.860452852767
+      One-electron energy =   -218.228608349344
+      Two-electron energy =     72.616429318303
+ Nuclear repulsion energy =     31.751726178274
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.900010  -1.760871    0.000000   0.014329   0.023133
+   2 h      -0.000000  -1.852725  -1.992190   -0.000000  -0.029570  -0.001174
+   3 c      -0.000000   0.001677  -0.935762   -0.000000   0.003320  -0.011400
+   4 o      -0.000000   0.000947   1.303000   -0.000000   0.011920  -0.010559
+
+ string: finished bead   3 energy=       -113.860453
+
+ string: running bead                     4
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000004.movecs
+  output vectors  = ./h2co_zts_par_dat_000004.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      67.7s
+
+
+ Starting SCF solution at      67.7s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.853841322025
+      One-electron energy =   -218.340581137422
+      Two-electron energy =     72.689147113396
+ Nuclear repulsion energy =     31.797592702001
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.957372  -1.624445    0.000000   0.017990   0.035722
+   2 h      -0.000000  -1.899769  -1.944446   -0.000000  -0.037949   0.002790
+   3 c      -0.000000   0.001641  -0.935934   -0.000000   0.002665  -0.017785
+   4 o      -0.000000   0.001031   1.301042   -0.000000   0.017294  -0.020727
+
+ string: finished bead   4 energy=       -113.853841
+
+ string: running bead                     5
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000005.movecs
+  output vectors  = ./h2co_zts_par_dat_000005.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      67.7s
+
+
+ Starting SCF solution at      67.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.844684781331
+      One-electron energy =   -218.442157267959
+      Two-electron energy =     72.759406011665
+ Nuclear repulsion energy =     31.838066474963
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.006288  -1.465450    0.000000   0.017522   0.050628
+   2 h      -0.000000  -1.928066  -1.906534   -0.000000  -0.042627   0.007097
+   3 c       0.000000   0.002620  -0.939023   -0.000000   0.000202  -0.029324
+   4 o       0.000000   0.000842   1.300639    0.000000   0.024902  -0.028401
+
+ string: finished bead   5 energy=       -113.844685
+
+ string: running bead                     6
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000006.movecs
+  output vectors  = ./h2co_zts_par_dat_000006.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      67.8s
+
+
+ Starting SCF solution at      67.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.832390002447
+      One-electron energy =   -218.517721632189
+      Two-electron energy =     72.818192801306
+ Nuclear repulsion energy =     31.867138828435
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.044742  -1.285880   -0.000000   0.012675   0.067129
+   2 h      -0.000000  -1.943230  -1.886397   -0.000000  -0.045856   0.010104
+   3 c       0.000000   0.006365  -0.945768    0.000000  -0.001772  -0.042540
+   4 o       0.000000   0.001109   1.299991    0.000000   0.034953  -0.034693
+
+ string: finished bead   6 energy=       -113.832390
+
+ string: running bead                     7
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000007.movecs
+  output vectors  = ./h2co_zts_par_dat_000007.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      67.7s
+
+
+ Starting SCF solution at      67.7s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.816543899918
+      One-electron energy =   -218.553020755720
+      Two-electron energy =     72.857077838660
+ Nuclear repulsion energy =     31.879399017142
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.070619  -1.090509    0.000000   0.004846   0.083593
+   2 h      -0.000000  -1.950317  -1.880515   -0.000000  -0.048000   0.011712
+   3 c       0.000000   0.011129  -0.955096   -0.000000  -0.003779  -0.055053
+   4 o       0.000000   0.001103   1.299735    0.000000   0.046933  -0.040252
+
+ string: finished bead   7 energy=       -113.816544
+
+ string: running bead                     8
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000008.movecs
+  output vectors  = ./h2co_zts_par_dat_000008.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      67.7s
+
+
+ Starting SCF solution at      67.7s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.797397365669
+      One-electron energy =   -218.529575486901
+      Two-electron energy =     72.864979734322
+ Nuclear repulsion energy =     31.867198386910
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.079807  -0.891267   -0.000000  -0.004001   0.098009
+   2 h      -0.000000  -1.954331  -1.880851    0.000000  -0.048258   0.012588
+   3 c      -0.000000   0.012623  -0.968051   -0.000000  -0.007102  -0.066099
+   4 o       0.000000   0.001255   1.299579    0.000000   0.059360  -0.044499
+
+ string: finished bead   8 energy=       -113.797397
+
+ string: running bead                     9
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000009.movecs
+  output vectors  = ./h2co_zts_par_dat_000009.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      67.7s
+
+
+ Starting SCF solution at      67.7s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.775796010815
+      One-electron energy =   -218.428964063550
+      Two-electron energy =     72.830026385365
+ Nuclear repulsion energy =     31.823141667370
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.075078  -0.694185   -0.000000  -0.012087   0.108100
+   2 h       0.000000  -1.954862  -1.881167   -0.000000  -0.046363   0.012818
+   3 c      -0.000000   0.012234  -0.982055    0.000000  -0.011531  -0.074436
+   4 o       0.000000   0.005549   1.302684   -0.000000   0.069981  -0.046483
+
+ string: finished bead   9 energy=       -113.775796
+
+ string: running bead                    10
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000010.movecs
+  output vectors  = ./h2co_zts_par_dat_000010.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      67.7s
+
+
+ Starting SCF solution at      67.7s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.752913172821
+      One-electron energy =   -218.251576667089
+      Two-electron energy =     72.749244496064
+ Nuclear repulsion energy =     31.749418998205
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.057065  -0.502694   -0.000000  -0.017385   0.110805
+   2 h      -0.000000  -1.955050  -1.881495    0.000000  -0.041990   0.012323
+   3 c      -0.000000   0.007031  -0.998031    0.000000  -0.016211  -0.077527
+   4 o       0.000000   0.011451   1.307798   -0.000000   0.075586  -0.045602
+
+ string: finished bead  10 energy=       -113.752913
+
+ string: running bead                    11
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000011.movecs
+  output vectors  = ./h2co_zts_par_dat_000011.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      67.8s
+
+
+ Starting SCF solution at      67.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.730682113702
+      One-electron energy =   -218.013834932951
+      Two-electron energy =     72.626929865891
+ Nuclear repulsion energy =     31.656222953358
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.031952  -0.322363   -0.000000  -0.017571   0.101545
+   2 h       0.000000  -1.955058  -1.881671   -0.000000  -0.034688   0.010900
+   3 c      -0.000000  -0.001709  -1.018463    0.000000  -0.019205  -0.071458
+   4 o       0.000000   0.022999   1.311254   -0.000000   0.071465  -0.040986
+
+ string: finished bead  11 energy=       -113.730682
+
+ string: running bead                    12
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000012.movecs
+  output vectors  = ./h2co_zts_par_dat_000012.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      67.8s
+
+
+ Starting SCF solution at      67.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.712262317252
+      One-electron energy =   -217.748445648287
+      Two-electron energy =     72.474820191456
+ Nuclear repulsion energy =     31.561363139578
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.006964  -0.164705    0.000000  -0.011449   0.075186
+   2 h      -0.000000  -1.955554  -1.881555    0.000000  -0.024136   0.008187
+   3 c      -0.000000  -0.011879  -1.048093   -0.000000  -0.017082  -0.052329
+   4 o       0.000000   0.048330   1.306440    0.000000   0.052667  -0.031044
+
+ string: finished bead  12 energy=       -113.712262
+
+ string: running bead                    13
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000013.movecs
+  output vectors  = ./h2co_zts_par_dat_000013.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      67.7s
+
+
+ Starting SCF solution at      67.7s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.701444199895
+      One-electron energy =   -217.493994530822
+      Two-electron energy =     72.310459610809
+ Nuclear repulsion energy =     31.482090720118
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.987691  -0.033117    0.000000  -0.001263   0.031862
+   2 h      -0.000000  -1.956275  -1.881367    0.000000  -0.011021   0.004041
+   3 c      -0.000000  -0.021761  -1.087317   -0.000000  -0.007563  -0.021487
+   4 o       0.000000   0.088788   1.290665   -0.000000   0.019846  -0.014416
+
+ string: finished bead  13 energy=       -113.701444
+
+ string: running bead                    14
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000014.movecs
+  output vectors  = ./h2co_zts_par_dat_000014.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      67.8s
+
+
+ Starting SCF solution at      67.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.700277405570
+      One-electron energy =   -217.295988066956
+      Two-electron energy =     72.162006977712
+ Nuclear repulsion energy =     31.433703683674
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.973443   0.085071   -0.000000   0.006870  -0.017356
+   2 h      -0.000000  -1.956449  -1.881132    0.000000   0.003057  -0.000762
+   3 c      -0.000000  -0.031642  -1.131187    0.000000   0.006028   0.011382
+   4 o       0.000000   0.136540   1.267170   -0.000000  -0.015954   0.006736
+
+ string: finished bead  14 energy=       -113.700277
+
+ string: running bead                    15
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000015.movecs
+  output vectors  = ./h2co_zts_par_dat_000015.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      67.8s
+
+
+ Starting SCF solution at      67.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.707860503666
+      One-electron energy =   -217.183886398582
+      Two-electron energy =     72.056642888767
+ Nuclear repulsion energy =     31.419383006149
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.964566   0.208334   -0.000000   0.007880  -0.055342
+   2 h      -0.000000  -1.956618  -1.880987    0.000000   0.014779  -0.005131
+   3 c      -0.000000  -0.038952  -1.172462   -0.000000   0.017017   0.034841
+   4 o       0.000000   0.181700   1.241967    0.000000  -0.039676   0.025631
+
+ string: finished bead  15 energy=       -113.707861
+
+ string: running bead                    16
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000016.movecs
+  output vectors  = ./h2co_zts_par_dat_000016.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      67.7s
+
+
+ Starting SCF solution at      67.7s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.720726203943
+      One-electron energy =   -217.155653148510
+      Two-electron energy =     72.003432809872
+ Nuclear repulsion energy =     31.431494134695
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.959744   0.342008    0.000000  -0.000082  -0.072616
+   2 h       0.000000  -1.956998  -1.880645   -0.000000   0.023155  -0.008007
+   3 c      -0.000000  -0.043207  -1.210800    0.000000   0.020167   0.044089
+   4 o       0.000000   0.218028   1.216215   -0.000000  -0.043240   0.036534
+
+ string: finished bead  16 energy=       -113.720726
+
+ string: running bead                    17
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000017.movecs
+  output vectors  = ./h2co_zts_par_dat_000017.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      67.8s
+
+
+ Starting SCF solution at      67.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.735028051662
+      One-electron energy =   -217.161136712109
+      Two-electron energy =     71.982320401132
+ Nuclear repulsion energy =     31.443788259316
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.962064   0.493349    0.000000  -0.012790  -0.071883
+   2 h       0.000000  -1.957255  -1.880403    0.000000   0.027260  -0.009412
+   3 c       0.000000  -0.041600  -1.244820   -0.000000   0.016585   0.042689
+   4 o      -0.000000   0.237492   1.191701    0.000000  -0.031055   0.038606
+
+ string: finished bead  17 energy=       -113.735028
+
+ string: running bead                    18
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000018.movecs
+  output vectors  = ./h2co_zts_par_dat_000018.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      67.8s
+
+
+ Starting SCF solution at      67.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.747977843322
+      One-electron energy =   -217.159722270465
+      Two-electron energy =     71.972552063003
+ Nuclear repulsion energy =     31.439192364141
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.968554   0.653336    0.000000  -0.021678  -0.063352
+   2 h      -0.000000  -1.957479  -1.879687    0.000000   0.027118  -0.009493
+   3 c       0.000000  -0.032869  -1.274755    0.000000   0.011225   0.037045
+   4 o       0.000000   0.235839   1.167615   -0.000000  -0.016665   0.035799
+
+ string: finished bead  18 energy=       -113.747978
+
+ string: running bead                    19
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000019.movecs
+  output vectors  = ./h2co_zts_par_dat_000019.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      67.8s
+
+
+ Starting SCF solution at      67.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.758720457557
+      One-electron energy =   -217.145635614137
+      Two-electron energy =     71.965772473526
+ Nuclear repulsion energy =     31.421142683054
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.980939   0.792204   -0.000000  -0.022858  -0.054119
+   2 h       0.000000  -1.957915  -1.878839   -0.000000   0.024536  -0.008441
+   3 c      -0.000000  -0.017424  -1.312301    0.000000   0.007323   0.031144
+   4 o      -0.000000   0.229833   1.131632    0.000000  -0.009001   0.031416
+
+ string: finished bead  19 energy=       -113.758720
+
+ string: running bead                    20
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000020.movecs
+  output vectors  = ./h2co_zts_par_dat_000020.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      67.7s
+
+
+ Starting SCF solution at      67.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.767518758181
+      One-electron energy =   -217.107477090128
+      Two-electron energy =     71.951696251725
+ Nuclear repulsion energy =     31.388262080222
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.988682   0.924287    0.000000  -0.018946  -0.044799
+   2 h       0.000000  -1.958264  -1.878128   -0.000000   0.020566  -0.006833
+   3 c      -0.000000   0.001240  -1.351797    0.000000   0.004926   0.025634
+   4 o      -0.000000   0.220561   1.092028    0.000000  -0.006546   0.025997
+
+ string: finished bead  20 energy=       -113.767519
+
+ string: running bead                    21
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000021.movecs
+  output vectors  = ./h2co_zts_par_dat_000021.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      67.8s
+
+
+ Starting SCF solution at      67.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.774461315400
+      One-electron energy =   -217.035050736442
+      Two-electron energy =     71.923390795442
+ Nuclear repulsion energy =     31.337198625600
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.988627   1.055807   -0.000000  -0.013232  -0.034677
+   2 h       0.000000  -1.958490  -1.877841    0.000000   0.015877  -0.005073
+   3 c       0.000000   0.021366  -1.391710   -0.000000   0.003212   0.020049
+   4 o      -0.000000   0.212226   1.052007    0.000000  -0.005857   0.019701
+
+ string: finished bead  21 energy=       -113.774461
+
+ string: running bead                    22
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000022.movecs
+  output vectors  = ./h2co_zts_par_dat_000022.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      67.7s
+
+
+ Starting SCF solution at      67.7s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.779441885783
+      One-electron energy =   -216.930816864876
+      Two-electron energy =     71.881192228545
+ Nuclear repulsion energy =     31.270182750548
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.978326   1.185356   -0.000000  -0.007785  -0.023793
+   2 h       0.000000  -1.958672  -1.877569    0.000000   0.011099  -0.003089
+   3 c      -0.000000   0.041678  -1.433147   -0.000000   0.001786   0.014013
+   4 o      -0.000000   0.206058   1.011447    0.000000  -0.005100   0.012869
+
+ string: finished bead  22 energy=       -113.779442
+
+ string: running bead                    23
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000023.movecs
+  output vectors  = ./h2co_zts_par_dat_000023.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      67.7s
+
+
+ Starting SCF solution at      67.7s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.782474418668
+      One-electron energy =   -216.774607672451
+      Two-electron energy =     71.815578877964
+ Nuclear repulsion energy =     31.176554375819
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.958773   1.316291   -0.000000  -0.002988  -0.012182
+   2 h      -0.000000  -1.958948  -1.877069    0.000000   0.006036  -0.001172
+   3 c      -0.000000   0.062413  -1.474314    0.000000   0.000672   0.007284
+   4 o       0.000000   0.203782   0.973135   -0.000000  -0.003719   0.006070
+
+ string: finished bead  23 energy=       -113.782474
+
+ string: sum0,sum0_old=  0.21113580533421059       0.21131726080053029                         1 T  0.20000000000000004                         1
+ string: gmax,grms,xrms,xmax=  0.11080518513445714        2.7076012172922194E-002   5.8846011288313802E-003   3.7447421125018907E-002
+@zts    18   0.005885   0.037447   -113.8663312   -113.7014442   -113.7835161   -113.7002774   -113.7778124     70.5
+ string: Path Energy #                   18
+ string:                     1  -113.86633121957185     
+ string:                     2  -113.86475483790736     
+ string:                     3  -113.86045285276737     
+ string:                     4  -113.85384132202498     
+ string:                     5  -113.84468478133113     
+ string:                     6  -113.83239000244741     
+ string:                     7  -113.81654389991813     
+ string:                     8  -113.79739736566906     
+ string:                     9  -113.77579601081517     
+ string:                    10  -113.75291317282085     
+ string:                    11  -113.73068211370195     
+ string:                    12  -113.71226231725205     
+ string:                    13  -113.70144419989542     
+ string:                    14  -113.70027740556992     
+ string:                    15  -113.70786050366593     
+ string:                    16  -113.72072620394270     
+ string:                    17  -113.73502805166162     
+ string:                    18  -113.74797784332156     
+ string:                    19  -113.75872045755679     
+ string:                    20  -113.76751875818081     
+ string:                    21  -113.77446131539966     
+ string:                    22  -113.77944188578297     
+ string:                    23  -113.78247441866796     
+ string:                    24  -113.78351608545202     
+ string: iteration #                   19
+ string: Fixed Point step
+ string: <g|s>=   3.6798697138252123E-002
+ string: <s|s>=   4.8265888533323666     
+ string: running bead                     2
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = ./h2co_zts_par_dat_000002.movecs
+  output vectors  = ./h2co_zts_par_dat_000002.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      70.6s
+
+
+ Starting SCF solution at      70.6s
+
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -113.864382014126
+      One-electron energy =   -217.943526896351
+      Two-electron energy =     72.456440862011
+ Nuclear repulsion energy =     31.622704020215
+
+        Time for solution =      1.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.806728  -1.918064   -0.000000   0.004884   0.010230
+   2 h       0.000000  -1.814519  -2.077390    0.000000  -0.024535  -0.012652
+   3 c      -0.000000  -0.001706  -0.933653   -0.000000   0.011519  -0.002771
+   4 o      -0.000000   0.011083   1.310427   -0.000000   0.008133   0.005193
+
+ string: finished bead   2 energy=       -113.864382
+ string: running bead                     3
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000003.movecs
+  output vectors  = ./h2co_zts_par_dat_000003.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      70.6s
+
+
+ Starting SCF solution at      70.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.858889100835
+      One-electron energy =   -217.689497035816
+      Two-electron energy =     72.347052342722
+ Nuclear repulsion energy =     31.483555592258
+
+        Time for solution =      1.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.875837  -1.823420   -0.000000   0.015504   0.017197
+   2 h       0.000000  -1.916107  -2.066206    0.000000  -0.046576  -0.017113
+   3 c      -0.000000  -0.001570  -0.934381   -0.000000   0.019417  -0.003742
+   4 o      -0.000000   0.011008   1.310386   -0.000000   0.011655   0.003658
+
+ string: finished bead   3 energy=       -113.858889
+
+ string: running bead                     4
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000004.movecs
+  output vectors  = ./h2co_zts_par_dat_000004.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      70.6s
+
+
+ Starting SCF solution at      70.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.852837629559
+      One-electron energy =   -217.658327187925
+      Two-electron energy =     72.349945939517
+ Nuclear repulsion energy =     31.455543618849
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.948184  -1.730597    0.000000   0.027436   0.023519
+   2 h       0.000000  -1.987188  -1.990618    0.000000  -0.056322  -0.010725
+   3 c      -0.000000  -0.001643  -0.934458   -0.000000   0.015750  -0.009809
+   4 o      -0.000000   0.010702   1.309319   -0.000000   0.013136  -0.002985
+
+ string: finished bead   4 energy=       -113.852838
+
+ string: running bead                     5
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000005.movecs
+  output vectors  = ./h2co_zts_par_dat_000005.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      70.6s
+
+
+ Starting SCF solution at      70.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.846394381348
+      One-electron energy =   -217.814979986040
+      Two-electron energy =     72.446184215275
+ Nuclear repulsion energy =     31.522401389418
+
+        Time for solution =      1.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.010036  -1.614127    0.000000   0.034101   0.033283
+   2 h      -0.000000  -2.017333  -1.903665   -0.000000  -0.057964  -0.000865
+   3 c       0.000000  -0.001738  -0.934710   -0.000000   0.008013  -0.019541
+   4 o       0.000000   0.010418   1.308168    0.000000   0.015850  -0.012877
+
+ string: finished bead   5 energy=       -113.846394
+
+ string: running bead                     6
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000006.movecs
+  output vectors  = ./h2co_zts_par_dat_000006.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      70.6s
+
+
+ Starting SCF solution at      70.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.837499623600
+      One-electron energy =   -218.024111848712
+      Two-electron energy =     72.569169611192
+ Nuclear repulsion energy =     31.617442613920
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.050470  -1.461731    0.000000   0.032070   0.048446
+   2 h      -0.000000  -2.034091  -1.845794   -0.000000  -0.058525   0.006521
+   3 c       0.000000  -0.001126  -0.939054    0.000000   0.004373  -0.031960
+   4 o       0.000000   0.010726   1.305238    0.000000   0.022082  -0.023007
+
+ string: finished bead   6 energy=       -113.837500
+
+ string: running bead                     7
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000007.movecs
+  output vectors  = ./h2co_zts_par_dat_000007.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      70.6s
+
+
+ Starting SCF solution at      70.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.824729522315
+      One-electron energy =   -218.190335884446
+      Two-electron energy =     72.672463661759
+ Nuclear repulsion energy =     31.693142700373
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.084981  -1.285627    0.000000   0.024460   0.066877
+   2 h       0.000000  -2.034229  -1.845042    0.000000  -0.059179   0.010288
+   3 c      -0.000000   0.005355  -0.964574   -0.000000   0.001981  -0.045381
+   4 o       0.000000   0.011538   1.284875    0.000000   0.032738  -0.031785
+
+ string: finished bead   7 energy=       -113.824730
+
+ string: running bead                     8
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000008.movecs
+  output vectors  = ./h2co_zts_par_dat_000008.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      70.6s
+
+
+ Starting SCF solution at      70.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.808068249250
+      One-electron energy =   -218.236977674557
+      Two-electron energy =     72.717444996880
+ Nuclear repulsion energy =     31.711464428428
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.108101  -1.083920   -0.000000   0.017160   0.084206
+   2 h       0.000000  -2.034537  -1.842776    0.000000  -0.058705   0.012283
+   3 c      -0.000000   0.005326  -0.978079   -0.000000  -0.003954  -0.058943
+   4 o       0.000000   0.012184   1.281489    0.000000   0.045499  -0.037547
+
+ string: finished bead   8 energy=       -113.808068
+
+ string: running bead                     9
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000009.movecs
+  output vectors  = ./h2co_zts_par_dat_000009.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      70.6s
+
+
+ Starting SCF solution at      70.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.788748302672
+      One-electron energy =   -218.163800887038
+      Two-electron energy =     72.700701725956
+ Nuclear repulsion energy =     31.674350858410
+
+        Time for solution =      1.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.119521  -0.912079   -0.000000   0.010562   0.098424
+   2 h       0.000000  -2.035983  -1.842912   -0.000000  -0.056758   0.013198
+   3 c      -0.000000   0.005241  -1.003490    0.000000  -0.011511  -0.071721
+   4 o       0.000000   0.036870   1.271567   -0.000000   0.057707  -0.039902
+
+ string: finished bead   9 energy=       -113.788748
+
+ string: running bead                    10
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000010.movecs
+  output vectors  = ./h2co_zts_par_dat_000010.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      70.6s
+
+
+ Starting SCF solution at      70.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.768148724144
+      One-electron energy =   -218.041270821889
+      Two-electron energy =     72.653284356793
+ Nuclear repulsion energy =     31.619837740951
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.123658  -0.783904   -0.000000   0.004816   0.107644
+   2 h       0.000000  -2.036866  -1.842856    0.000000  -0.052987   0.013816
+   3 c      -0.000000   0.007642  -1.045245    0.000000  -0.018452  -0.080122
+   4 o       0.000000   0.086641   1.247386   -0.000000   0.066623  -0.041338
+
+ string: finished bead  10 energy=       -113.768149
+
+ string: running bead                    11
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000011.movecs
+  output vectors  = ./h2co_zts_par_dat_000011.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      70.6s
+
+
+ Starting SCF solution at      70.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.746628110880
+      One-electron energy =   -217.875798177231
+      Two-electron energy =     72.576535412781
+ Nuclear repulsion energy =     31.552634653571
+
+        Time for solution =      2.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.126601  -0.673931   -0.000000   0.001788   0.109205
+   2 h      -0.000000  -2.037457  -1.842599   -0.000000  -0.047364   0.013822
+   3 c       0.000000   0.009390  -1.095423    0.000000  -0.024140  -0.081405
+   4 o       0.000000   0.145910   1.215296   -0.000000   0.069716  -0.041622
+
+ string: finished bead  11 energy=       -113.746628
+
+ string: running bead                    12
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000012.movecs
+  output vectors  = ./h2co_zts_par_dat_000012.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      70.6s
+
+
+ Starting SCF solution at      70.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.725071554157
+      One-electron energy =   -217.710056138195
+      Two-electron energy =     72.485687289287
+ Nuclear repulsion energy =     31.499297294751
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.109111  -0.528419   -0.000000   0.000536   0.097575
+   2 h       0.000000  -2.037741  -1.842466    0.000000  -0.038191   0.012393
+   3 c      -0.000000  -0.002260  -1.133722   -0.000000  -0.025142  -0.071105
+   4 o       0.000000   0.179772   1.196514    0.000000   0.062797  -0.038863
+
+ string: finished bead  12 energy=       -113.725072
+
+ string: running bead                    13
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000013.movecs
+  output vectors  = ./h2co_zts_par_dat_000013.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      70.6s
+
+
+ Starting SCF solution at      70.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.707645108627
+      One-electron energy =   -217.558033711201
+      Two-electron energy =     72.380733188651
+ Nuclear repulsion energy =     31.469655413923
+
+        Time for solution =      1.4s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.068888  -0.348758   -0.000000   0.002790   0.064986
+   2 h       0.000000  -2.037884  -1.842395    0.000000  -0.024701   0.009072
+   3 c      -0.000000  -0.026860  -1.159151   -0.000000  -0.017501  -0.045171
+   4 o       0.000000   0.185817   1.192149    0.000000   0.039412  -0.028888
+
+ string: finished bead  13 energy=       -113.707645
+
+ string: running bead                    14
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000014.movecs
+  output vectors  = ./h2co_zts_par_dat_000014.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      70.6s
+
+
+ Starting SCF solution at      70.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.699536029335
+      One-electron energy =   -217.369545191513
+      Two-electron energy =     72.238516749554
+ Nuclear repulsion energy =     31.431492412623
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.027175  -0.172998   -0.000000   0.008958   0.013698
+   2 h       0.000000  -2.037836  -1.842293    0.000000  -0.008399   0.004099
+   3 c       0.000000  -0.053897  -1.186520    0.000000  -0.002161  -0.009718
+   4 o       0.000000   0.191831   1.187437   -0.000000   0.001602  -0.008078
+
+ string: finished bead  14 energy=       -113.699536
+
+ string: running bead                    15
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000015.movecs
+  output vectors  = ./h2co_zts_par_dat_000015.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      70.6s
+
+
+ Starting SCF solution at      70.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.702790055308
+      One-electron energy =   -217.165127544199
+      Two-electron energy =     72.079155185563
+ Nuclear repulsion energy =     31.383182303328
+
+        Time for solution =      1.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.994216   0.003520   -0.000000   0.011375  -0.037556
+   2 h       0.000000  -2.038060  -1.842432    0.000000   0.004508  -0.002315
+   3 c       0.000000  -0.070779  -1.210335   -0.000000   0.017074   0.022137
+   4 o       0.000000   0.209697   1.186404    0.000000  -0.032957   0.017734
+
+ string: finished bead  15 energy=       -113.702790
+
+ string: running bead                    16
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000016.movecs
+  output vectors  = ./h2co_zts_par_dat_000016.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      70.6s
+
+
+ Starting SCF solution at      70.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.714900869169
+      One-electron energy =   -217.091383581889
+      Two-electron energy =     71.989720721424
+ Nuclear repulsion energy =     31.386761991296
+
+        Time for solution =      1.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.958415   0.188129   -0.000000   0.004428  -0.068355
+   2 h       0.000000  -2.038147  -1.842556   -0.000000   0.015562  -0.006842
+   3 c       0.000000  -0.087443  -1.231727    0.000000   0.026474   0.039472
+   4 o       0.000000   0.220995   1.184399    0.000000  -0.046464   0.035724
+
+ string: finished bead  16 energy=       -113.714901
+
+ string: running bead                    17
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000017.movecs
+  output vectors  = ./h2co_zts_par_dat_000017.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      70.6s
+
+
+ Starting SCF solution at      70.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.730567075883
+      One-electron energy =   -217.067680443878
+      Two-electron energy =     71.944071666727
+ Nuclear repulsion energy =     31.393041701267
+
+        Time for solution =      1.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.936908   0.385394   -0.000000  -0.009268  -0.073959
+   2 h       0.000000  -2.038246  -1.842252    0.000000   0.022431  -0.009276
+   3 c       0.000000  -0.097393  -1.250873   -0.000000   0.024054   0.041154
+   4 o       0.000000   0.223420   1.181394    0.000000  -0.037217   0.042081
+
+ string: finished bead  17 energy=       -113.730567
+
+ string: running bead                    18
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000018.movecs
+  output vectors  = ./h2co_zts_par_dat_000018.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      70.6s
+
+
+ Starting SCF solution at      70.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.744687739027
+      One-electron energy =   -217.088776975789
+      Two-electron energy =     71.938826813598
+ Nuclear repulsion energy =     31.405262423163
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.934731   0.556906    0.000000  -0.023713  -0.065606
+   2 h       0.000000  -2.038184  -1.841215    0.000000   0.025091  -0.009383
+   3 c      -0.000000  -0.095741  -1.282182    0.000000   0.016922   0.035137
+   4 o      -0.000000   0.222220   1.159377   -0.000000  -0.018300   0.039852
+
+ string: finished bead  18 energy=       -113.744688
+
+ string: running bead                    19
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000019.movecs
+  output vectors  = ./h2co_zts_par_dat_000019.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      70.6s
+
+
+ Starting SCF solution at      70.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.755273498189
+      One-electron energy =   -217.240381010083
+      Two-electron energy =     72.006250595448
+ Nuclear repulsion energy =     31.478856916447
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.936400   0.669636    0.000000  -0.033268  -0.056307
+   2 h      -0.000000  -2.038406  -1.840235   -0.000000   0.026516  -0.006426
+   3 c       0.000000  -0.087223  -1.337559    0.000000   0.011459   0.030151
+   4 o      -0.000000   0.214064   1.102911   -0.000000  -0.004707   0.032581
+
+ string: finished bead  19 energy=       -113.755273
+
+ string: running bead                    20
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000020.movecs
+  output vectors  = ./h2co_zts_par_dat_000020.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      70.6s
+
+
+ Starting SCF solution at      70.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.764132970561
+      One-electron energy =   -217.351108221296
+      Two-electron energy =     72.060595943751
+ Nuclear repulsion energy =     31.526379306984
+
+        Time for solution =      1.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.941328   0.775590   -0.000000  -0.033955  -0.048244
+   2 h      -0.000000  -2.038959  -1.838416   -0.000000   0.025351  -0.003016
+   3 c       0.000000  -0.073573  -1.393267    0.000000   0.008378   0.026190
+   4 o       0.000000   0.201735   1.043295    0.000000   0.000226   0.025070
+
+ string: finished bead  20 energy=       -113.764133
+
+ string: running bead                    21
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000021.movecs
+  output vectors  = ./h2co_zts_par_dat_000021.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      70.6s
+
+
+ Starting SCF solution at      70.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.772279129284
+      One-electron energy =   -217.296391912024
+      Two-electron energy =     72.041323135350
+ Nuclear repulsion energy =     31.482789647390
+
+        Time for solution =      1.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.949794   0.919969   -0.000000  -0.026383  -0.038583
+   2 h       0.000000  -2.040474  -1.835161   -0.000000   0.020583  -0.001455
+   3 c      -0.000000  -0.056338  -1.429049    0.000000   0.005632   0.021517
+   4 o       0.000000   0.191618   1.005762    0.000000   0.000168   0.018520
+
+ string: finished bead  21 energy=       -113.772279
+
+ string: running bead                    22
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000022.movecs
+  output vectors  = ./h2co_zts_par_dat_000022.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      70.6s
+
+
+ Starting SCF solution at      70.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.778326752116
+      One-electron energy =   -217.189174159485
+      Two-electron energy =     71.999304380848
+ Nuclear repulsion energy =     31.411543026522
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.949573   1.067735   -0.000000  -0.017257  -0.027331
+   2 h       0.000000  -2.041925  -1.832097    0.000000   0.015842   0.000037
+   3 c      -0.000000  -0.039622  -1.464173   -0.000000   0.002429   0.016357
+   4 o      -0.000000   0.184528   0.969852    0.000000  -0.001014   0.010937
+
+ string: finished bead  22 energy=       -113.778327
+
+ string: running bead                    23
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000023.movecs
+  output vectors  = ./h2co_zts_par_dat_000023.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      70.6s
+
+
+ Starting SCF solution at      70.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.782174804039
+      One-electron energy =   -216.941935173321
+      Two-electron energy =     71.893354021004
+ Nuclear repulsion energy =     31.266406348279
+
+        Time for solution =      1.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.943134   1.229358    0.000000  -0.006346  -0.014067
+   2 h       0.000000  -2.048214  -1.820845    0.000000   0.009685   0.000910
+   3 c      -0.000000  -0.024305  -1.490078    0.000000   0.000029   0.009058
+   4 o      -0.000000   0.182216   0.947952   -0.000000  -0.003367   0.004099
+
+ string: finished bead  23 energy=       -113.782175
+
+ string: reducing stepsize=  0.10000000000000002     
+ string: sum0,sum0_old=  0.22075026819696777       0.21113580533421059                         1 F  0.10000000000000002                         2
+ string: s=g
+ string: running bead                     2
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = ./h2co_zts_par_dat_000002.movecs
+  output vectors  = ./h2co_zts_par_dat_000002.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      73.9s
+
+
+ Starting SCF solution at      73.9s
+
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -113.864758137409
+      One-electron energy =   -218.199644225598
+      Two-electron energy =     72.586014239121
+ Nuclear repulsion energy =     31.748871849068
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.834409  -1.885003    0.000000   0.008098   0.011926
+   2 h      -0.000000  -1.790592  -2.026210    0.000000  -0.015292  -0.001761
+   3 c      -0.000000   0.001116  -0.934700   -0.000000   0.000043  -0.007990
+   4 o      -0.000000   0.000054   1.306234   -0.000000   0.007151  -0.002175
+
+ string: finished bead   2 energy=       -113.864758
+ string: running bead                     3
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000003.movecs
+  output vectors  = ./h2co_zts_par_dat_000003.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      73.9s
+
+
+ Starting SCF solution at      73.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.860476994797
+      One-electron energy =   -218.264528716821
+      Two-electron energy =     72.633984970241
+ Nuclear repulsion energy =     31.770066751782
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.901871  -1.757067    0.000000   0.014714   0.023302
+   2 h      -0.000000  -1.848389  -1.988194    0.000000  -0.028155  -0.000236
+   3 c      -0.000000   0.001108  -0.934807   -0.000000   0.001301  -0.011260
+   4 o      -0.000000   0.001140   1.303152   -0.000000   0.012140  -0.011807
+
+ string: finished bead   3 energy=       -113.860477
+
+ string: running bead                     4
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000004.movecs
+  output vectors  = ./h2co_zts_par_dat_000004.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      73.9s
+
+
+ Starting SCF solution at      73.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.853831747590
+      One-electron energy =   -218.378604665521
+      Two-electron energy =     72.707831399481
+ Nuclear repulsion energy =     31.816941518450
+
+        Time for solution =      1.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.958253  -1.618718    0.000000   0.017835   0.036211
+   2 h      -0.000000  -1.894466  -1.941468   -0.000000  -0.036536   0.003637
+   3 c       0.000000   0.001300  -0.935103   -0.000000   0.001082  -0.018010
+   4 o      -0.000000   0.000881   1.301330   -0.000000   0.017619  -0.021838
+
+ string: finished bead   4 energy=       -113.853832
+
+ string: running bead                     5
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000005.movecs
+  output vectors  = ./h2co_zts_par_dat_000005.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      73.9s
+
+
+ Starting SCF solution at      73.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.844567902005
+      One-electron energy =   -218.476373602334
+      Two-electron energy =     72.776271523914
+ Nuclear repulsion energy =     31.855534176416
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.005932  -1.458313    0.000000   0.016757   0.051366
+   2 h      -0.000000  -1.923035  -1.905203   -0.000000  -0.041544   0.007653
+   3 c       0.000000   0.002734  -0.938264   -0.000000  -0.000559  -0.029732
+   4 o       0.000000   0.000744   1.301130    0.000000   0.025346  -0.029287
+
+ string: finished bead   5 energy=       -113.844568
+
+ string: running bead                     6
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000006.movecs
+  output vectors  = ./h2co_zts_par_dat_000006.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      73.9s
+
+
+ Starting SCF solution at      73.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.832114795600
+      One-electron energy =   -218.547731534264
+      Two-electron energy =     72.833008648110
+ Nuclear repulsion energy =     31.882608090553
+
+        Time for solution =      1.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.044779  -1.276323   -0.000000   0.011610   0.067952
+   2 h      -0.000000  -1.937268  -1.887270   -0.000000  -0.045029   0.010385
+   3 c       0.000000   0.007440  -0.944713    0.000000  -0.002158  -0.042841
+   4 o       0.000000   0.000767   1.300894    0.000000   0.035577  -0.035495
+
+ string: finished bead   6 energy=       -113.832115
+
+ string: running bead                     7
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000007.movecs
+  output vectors  = ./h2co_zts_par_dat_000007.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      73.9s
+
+
+ Starting SCF solution at      73.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.816115891661
+      One-electron energy =   -218.579519248488
+      Two-electron energy =     72.870088799155
+ Nuclear repulsion energy =     31.893314557672
+
+        Time for solution =      1.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.071282  -1.079619    0.000000   0.003673   0.084350
+   2 h      -0.000000  -1.943075  -1.883226   -0.000000  -0.047283   0.011836
+   3 c       0.000000   0.013265  -0.954168   -0.000000  -0.004063  -0.055170
+   4 o      -0.000000   0.000707   1.300573    0.000000   0.047673  -0.041017
+
+ string: finished bead   7 energy=       -113.816116
+
+ string: running bead                     8
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000008.movecs
+  output vectors  = ./h2co_zts_par_dat_000008.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      73.9s
+
+
+ Starting SCF solution at      73.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.796832364034
+      One-electron energy =   -218.555838635409
+      Two-electron energy =     72.877681152915
+ Nuclear repulsion energy =     31.881325118460
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.080585  -0.879222   -0.000000  -0.005393   0.098624
+   2 h      -0.000000  -1.945942  -1.884496    0.000000  -0.047660   0.012598
+   3 c      -0.000000   0.016031  -0.966875   -0.000000  -0.007065  -0.065907
+   4 o       0.000000   0.000941   1.300625    0.000000   0.060119  -0.045315
+
+ string: finished bead   8 energy=       -113.796832
+
+ string: running bead                     9
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000009.movecs
+  output vectors  = ./h2co_zts_par_dat_000009.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      73.9s
+
+
+ Starting SCF solution at      73.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.775167016607
+      One-electron energy =   -218.457913926437
+      Two-electron energy =     72.843645182743
+ Nuclear repulsion energy =     31.839101727087
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.075198  -0.680713   -0.000000  -0.013635   0.108457
+   2 h       0.000000  -1.946047  -1.884512   -0.000000  -0.045861   0.012741
+   3 c      -0.000000   0.016278  -0.979629    0.000000  -0.011167  -0.073755
+   4 o       0.000000   0.004769   1.304783   -0.000000   0.070662  -0.047444
+
+ string: finished bead   9 energy=       -113.775167
+
+ string: running bead                    10
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000010.movecs
+  output vectors  = ./h2co_zts_par_dat_000010.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      73.9s
+
+
+ Starting SCF solution at      73.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.752329914371
+      One-electron energy =   -218.279288519666
+      Two-electron energy =     72.761785565356
+ Nuclear repulsion energy =     31.765173039939
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.056488  -0.488982   -0.000000  -0.018835   0.110800
+   2 h      -0.000000  -1.946291  -1.884856    0.000000  -0.041548   0.012183
+   3 c      -0.000000   0.011222  -0.994951    0.000000  -0.015686  -0.076500
+   4 o       0.000000   0.009982   1.310490   -0.000000   0.076069  -0.046483
+
+ string: finished bead  10 energy=       -113.752330
+
+ string: running bead                    11
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000011.movecs
+  output vectors  = ./h2co_zts_par_dat_000011.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      73.9s
+
+
+ Starting SCF solution at      73.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.730110760368
+      One-electron energy =   -218.036146938951
+      Two-electron energy =     72.636414121092
+ Nuclear repulsion energy =     31.669622057491
+
+        Time for solution =      1.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.032028  -0.311301   -0.000000  -0.018671   0.101050
+   2 h       0.000000  -1.946458  -1.885023   -0.000000  -0.034214   0.010742
+   3 c      -0.000000   0.003224  -1.016804    0.000000  -0.018663  -0.070171
+   4 o       0.000000   0.023808   1.312763   -0.000000   0.071549  -0.041621
+
+ string: finished bead  11 energy=       -113.730111
+
+ string: running bead                    12
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000012.movecs
+  output vectors  = ./h2co_zts_par_dat_000012.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      73.9s
+
+
+ Starting SCF solution at      73.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.711900704586
+      One-electron energy =   -217.762774036208
+      Two-electron energy =     72.480101493265
+ Nuclear repulsion energy =     31.570771838357
+
+        Time for solution =      1.4s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.009034  -0.157300    0.000000  -0.012077   0.074237
+   2 h      -0.000000  -1.946577  -1.885099   -0.000000  -0.023649   0.008030
+   3 c       0.000000  -0.005692  -1.048095    0.000000  -0.016574  -0.051012
+   4 o       0.000000   0.051831   1.306561   -0.000000   0.052300  -0.031254
+
+ string: finished bead  12 energy=       -113.711901
+
+ string: running bead                    13
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000013.movecs
+  output vectors  = ./h2co_zts_par_dat_000013.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      73.9s
+
+
+ Starting SCF solution at      73.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.701336449502
+      One-electron energy =   -217.500148538448
+      Two-electron energy =     72.311874383147
+ Nuclear repulsion energy =     31.486937705799
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.992244  -0.028977    0.000000  -0.001571   0.030827
+   2 h      -0.000000  -1.946687  -1.884947    0.000000  -0.010565   0.003913
+   3 c      -0.000000  -0.014229  -1.088602   -0.000000  -0.007200  -0.020508
+   4 o       0.000000   0.094808   1.289768   -0.000000   0.019337  -0.014232
+
+ string: finished bead  13 energy=       -113.701336
+
+ string: running bead                    14
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000014.movecs
+  output vectors  = ./h2co_zts_par_dat_000014.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      73.9s
+
+
+ Starting SCF solution at      73.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.700339706704
+      One-electron energy =   -217.298412220699
+      Two-electron energy =     72.161894380555
+ Nuclear repulsion energy =     31.436178133440
+
+        Time for solution =      1.4s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.979286   0.087129   -0.000000   0.006612  -0.018094
+   2 h      -0.000000  -1.947113  -1.884627   -0.000000   0.003394  -0.000874
+   3 c      -0.000000  -0.023729  -1.133001    0.000000   0.006212   0.011964
+   4 o       0.000000   0.143741   1.265772   -0.000000  -0.016219   0.007005
+
+ string: finished bead  14 energy=       -113.700340
+
+ string: running bead                    15
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000015.movecs
+  output vectors  = ./h2co_zts_par_dat_000015.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      73.9s
+
+
+ Starting SCF solution at      73.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.707980847759
+      One-electron energy =   -217.190456089574
+      Two-electron energy =     72.058970638628
+ Nuclear repulsion energy =     31.423504603187
+
+        Time for solution =      1.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.971319   0.207765    0.000000   0.007569  -0.055665
+   2 h      -0.000000  -1.947406  -1.884613    0.000000   0.015302  -0.005162
+   3 c      -0.000000  -0.031424  -1.175161   -0.000000   0.016685   0.035127
+   4 o       0.000000   0.189954   1.239367    0.000000  -0.039557   0.025700
+
+ string: finished bead  15 energy=       -113.707981
+
+ string: running bead                    16
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000016.movecs
+  output vectors  = ./h2co_zts_par_dat_000016.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      73.9s
+
+
+ Starting SCF solution at      73.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.720860209872
+      One-electron energy =   -217.163900583881
+      Two-electron energy =     72.006870169330
+ Nuclear repulsion energy =     31.436170204679
+
+        Time for solution =      1.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.966867   0.341346    0.000000  -0.000424  -0.072643
+   2 h       0.000000  -1.947773  -1.884392   -0.000000   0.023756  -0.007998
+   3 c      -0.000000  -0.035846  -1.213549   -0.000000   0.019540   0.044200
+   4 o       0.000000   0.226137   1.213412   -0.000000  -0.042872   0.036441
+
+ string: finished bead  16 energy=       -113.720860
+
+ string: running bead                    17
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000017.movecs
+  output vectors  = ./h2co_zts_par_dat_000017.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      73.9s
+
+
+ Starting SCF solution at      73.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.735213978431
+      One-electron energy =   -217.170119870997
+      Two-electron energy =     71.986277701591
+ Nuclear repulsion energy =     31.448628190975
+
+        Time for solution =      1.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.967753   0.496821    0.000000  -0.013146  -0.071717
+   2 h       0.000000  -1.948108  -1.883842    0.000000   0.027777  -0.009381
+   3 c       0.000000  -0.034486  -1.245932   -0.000000   0.015888   0.042742
+   4 o      -0.000000   0.243161   1.190649    0.000000  -0.030519   0.038356
+
+ string: finished bead  17 energy=       -113.735214
+
+ string: running bead                    18
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000018.movecs
+  output vectors  = ./h2co_zts_par_dat_000018.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      73.9s
+
+
+ Starting SCF solution at      73.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.748154326292
+      One-electron energy =   -217.163602661157
+      Two-electron energy =     71.974543503714
+ Nuclear repulsion energy =     31.440904831151
+
+        Time for solution =      1.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.975483   0.659043   -0.000000  -0.021415  -0.063222
+   2 h      -0.000000  -1.948901  -1.879916    0.000000   0.027382  -0.009488
+   3 c       0.000000  -0.025488  -1.273120    0.000000   0.010721   0.037117
+   4 o       0.000000   0.241653   1.169110   -0.000000  -0.016688   0.035593
+
+ string: finished bead  18 energy=       -113.748154
+
+ string: running bead                    19
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000019.movecs
+  output vectors  = ./h2co_zts_par_dat_000019.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      73.9s
+
+
+ Starting SCF solution at      73.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.758868603920
+      One-electron energy =   -217.134263128182
+      Two-electron energy =     71.960987002771
+ Nuclear repulsion energy =     31.414407521492
+
+        Time for solution =      1.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.993543   0.792829    0.000000  -0.021629  -0.054072
+   2 h       0.000000  -1.949269  -1.878025   -0.000000   0.024500  -0.008536
+   3 c      -0.000000  -0.008412  -1.312245    0.000000   0.007134   0.031097
+   4 o       0.000000   0.240469   1.131477    0.000000  -0.010004   0.031511
+
+ string: finished bead  19 energy=       -113.758869
+
+ string: running bead                    20
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000020.movecs
+  output vectors  = ./h2co_zts_par_dat_000020.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      73.9s
+
+
+ Starting SCF solution at      73.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.767643379763
+      One-electron energy =   -217.085523429235
+      Two-electron energy =     71.942077677969
+ Nuclear repulsion energy =     31.375802371502
+
+        Time for solution =      1.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.003065   0.923588    0.000000  -0.017215  -0.044701
+   2 h       0.000000  -1.949460  -1.877647   -0.000000   0.020379  -0.006962
+   3 c      -0.000000   0.010903  -1.352518    0.000000   0.004901   0.025444
+   4 o      -0.000000   0.232292   1.091409   -0.000000  -0.008066   0.026219
+
+ string: finished bead  20 energy=       -113.767643
+
+ string: running bead                    21
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000021.movecs
+  output vectors  = ./h2co_zts_par_dat_000021.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      73.9s
+
+
+ Starting SCF solution at      73.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.774537423364
+      One-electron energy =   -217.012834207711
+      Two-electron energy =     71.913530440931
+ Nuclear repulsion energy =     31.324766343416
+
+        Time for solution =      1.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.002244   1.055556    0.000000  -0.011705  -0.034505
+   2 h       0.000000  -1.949606  -1.877316    0.000000   0.015678  -0.005180
+   3 c      -0.000000   0.031052  -1.392120    0.000000   0.003259   0.019812
+   4 o      -0.000000   0.223447   1.051894   -0.000000  -0.007232   0.019873
+
+ string: finished bead  21 energy=       -113.774537
+
+ string: running bead                    22
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000022.movecs
+  output vectors  = ./h2co_zts_par_dat_000022.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      73.9s
+
+
+ Starting SCF solution at      73.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.779478172039
+      One-electron energy =   -216.909473730390
+      Two-electron energy =     71.871527093749
+ Nuclear repulsion energy =     31.258468464601
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.990880   1.185366   -0.000000  -0.006728  -0.023606
+   2 h       0.000000  -1.949707  -1.877185    0.000000   0.010850  -0.003184
+   3 c      -0.000000   0.051491  -1.433400   -0.000000   0.001936   0.013712
+   4 o      -0.000000   0.216862   1.011709    0.000000  -0.006059   0.013078
+
+ string: finished bead  22 energy=       -113.779478
+
+ string: running bead                    23
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000023.movecs
+  output vectors  = ./h2co_zts_par_dat_000023.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      73.9s
+
+
+ Starting SCF solution at      73.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.782483622068
+      One-electron energy =   -216.761413056403
+      Two-electron energy =     71.809439557408
+ Nuclear repulsion energy =     31.169489876928
+
+        Time for solution =      1.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.969832   1.316052   -0.000000  -0.002716  -0.012098
+   2 h      -0.000000  -1.949760  -1.877160    0.000000   0.005811  -0.001250
+   3 c      -0.000000   0.072305  -1.474699    0.000000   0.000833   0.007046
+   4 o       0.000000   0.214306   0.973210   -0.000000  -0.003928   0.006302
+
+ string: finished bead  23 energy=       -113.782484
+
+ string: sum0,sum0_old=  0.21093497539156431       0.21113580533421059                         2 T  0.10000000000000002                         2
+ string: gmax,grms,xrms,xmax=  0.11079962198898929        2.7063131914072450E-002   6.9792395594636056E-003   4.4654392909462999E-002
+@zts    19   0.006979   0.044654   -113.8663312   -113.7013364   -113.7835161   -113.7003397   -113.7777063     77.4
+ string: Path Energy #                   19
+ string:                     1  -113.86633121957185     
+ string:                     2  -113.86475813740924     
+ string:                     3  -113.86047699479730     
+ string:                     4  -113.85383174759001     
+ string:                     5  -113.84456790200514     
+ string:                     6  -113.83211479560011     
+ string:                     7  -113.81611589166079     
+ string:                     8  -113.79683236403416     
+ string:                     9  -113.77516701660663     
+ string:                    10  -113.75232991437110     
+ string:                    11  -113.73011076036767     
+ string:                    12  -113.71190070458606     
+ string:                    13  -113.70133644950192     
+ string:                    14  -113.70033970670414     
+ string:                    15  -113.70798084775946     
+ string:                    16  -113.72086020987172     
+ string:                    17  -113.73521397843118     
+ string:                    18  -113.74815432629198     
+ string:                    19  -113.75886860391995     
+ string:                    20  -113.76764337976307     
+ string:                    21  -113.77453742336417     
+ string:                    22  -113.77947817203945     
+ string:                    23  -113.78248362206783     
+ string:                    24  -113.78351608545202     
+ string: iteration #                   20
+ string: Fixed Point step
+ string: <g|s>=   2.9057261423597696E-002
+ string: <s|s>=   2.4374803998664070     
+ string: running bead                     2
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = ./h2co_zts_par_dat_000002.movecs
+  output vectors  = ./h2co_zts_par_dat_000002.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      77.4s
+
+
+ Starting SCF solution at      77.4s
+
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -113.864757049137
+      One-electron energy =   -218.151189979414
+      Two-electron energy =     72.561359536016
+ Nuclear repulsion energy =     31.725073394261
+
+        Time for solution =      1.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.831520  -1.887450   -0.000000   0.008241   0.011538
+   2 h       0.000000  -1.790491  -2.043140    0.000000  -0.016154  -0.003984
+   3 c      -0.000000  -0.002105  -0.935253   -0.000000  -0.000220  -0.006807
+   4 o      -0.000000   0.000252   1.306287    0.000000   0.008132  -0.000746
+
+ string: finished bead   2 energy=       -113.864757
+ string: running bead                     3
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000003.movecs
+  output vectors  = ./h2co_zts_par_dat_000003.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      77.4s
+
+
+ Starting SCF solution at      77.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.860350836092
+      One-electron energy =   -218.211365097782
+      Two-electron energy =     72.605172198998
+ Nuclear repulsion energy =     31.745842062692
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.897500  -1.766488   -0.000000   0.015106   0.022471
+   2 h       0.000000  -1.857844  -2.016179    0.000000  -0.031905  -0.004752
+   3 c      -0.000000  -0.001993  -0.935426   -0.000000   0.003596  -0.005273
+   4 o      -0.000000   0.002725   1.300299   -0.000000   0.013203  -0.012446
+
+ string: finished bead   3 energy=       -113.860351
+
+ string: running bead                     4
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000004.movecs
+  output vectors  = ./h2co_zts_par_dat_000004.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      77.4s
+
+
+ Starting SCF solution at      77.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.853849004304
+      One-electron energy =   -218.304376516825
+      Two-electron energy =     72.667955066469
+ Nuclear repulsion energy =     31.782572446053
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.951178  -1.643720    0.000000   0.019074   0.034119
+   2 h       0.000000  -1.917197  -1.962738    0.000000  -0.042076  -0.001021
+   3 c      -0.000000  -0.001911  -0.935700    0.000000   0.005644  -0.010356
+   4 o      -0.000000   0.003280   1.297477   -0.000000   0.017359  -0.022741
+
+ string: finished bead   4 energy=       -113.853849
+
+ string: running bead                     5
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000005.movecs
+  output vectors  = ./h2co_zts_par_dat_000005.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      77.4s
+
+
+ Starting SCF solution at      77.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.845369879906
+      One-electron energy =   -218.371854047696
+      Two-electron energy =     72.722168906646
+ Nuclear repulsion energy =     31.804315261144
+
+        Time for solution =      1.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.000807  -1.499555    0.000000   0.019650   0.047721
+   2 h      -0.000000  -1.949111  -1.912751   -0.000000  -0.046540   0.004639
+   3 c       0.000000   0.000061  -0.940499    0.000000   0.003612  -0.024191
+   4 o      -0.000000   0.003097   1.297002   -0.000000   0.023279  -0.028169
+
+ string: finished bead   5 energy=       -113.845370
+
+ string: running bead                     6
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000006.movecs
+  output vectors  = ./h2co_zts_par_dat_000006.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      77.4s
+
+
+ Starting SCF solution at      77.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.834059080586
+      One-electron energy =   -218.440954735426
+      Two-electron energy =     72.778353577626
+ Nuclear repulsion energy =     31.828542077214
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.039102  -1.332063    0.000000   0.015451   0.063503
+   2 h      -0.000000  -1.965209  -1.881045   -0.000000  -0.048843   0.009174
+   3 c       0.000000   0.003339  -0.948793    0.000000   0.001494  -0.039815
+   4 o       0.000000   0.003325   1.295976   -0.000000   0.031898  -0.032861
+
+ string: finished bead   6 energy=       -113.834059
+
+ string: running bead                     7
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000007.movecs
+  output vectors  = ./h2co_zts_par_dat_000007.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      77.4s
+
+
+ Starting SCF solution at      77.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.819018604861
+      One-electron energy =   -218.495068849608
+      Two-electron energy =     72.826659298250
+ Nuclear repulsion energy =     31.849390946498
+
+        Time for solution =      1.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.068465  -1.139916    0.000000   0.007377   0.080183
+   2 h      -0.000000  -1.969240  -1.874469   -0.000000  -0.050785   0.011322
+   3 c       0.000000   0.010446  -0.959645   -0.000000   0.000032  -0.053099
+   4 o      -0.000000   0.003342   1.293835    0.000000   0.043376  -0.038407
+
+ string: finished bead   7 energy=       -113.819019
+
+ string: running bead                     8
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000008.movecs
+  output vectors  = ./h2co_zts_par_dat_000008.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      77.4s
+
+
+ Starting SCF solution at      77.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.800436487463
+      One-electron energy =   -218.519769965246
+      Two-electron energy =     72.858204362705
+ Nuclear repulsion energy =     31.861129115078
+
+        Time for solution =      1.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.080768  -0.937956   -0.000000  -0.001859   0.095355
+   2 h      -0.000000  -1.971457  -1.873155    0.000000  -0.051093   0.012451
+   3 c       0.000000   0.013108  -0.970420   -0.000000  -0.003061  -0.063288
+   4 o       0.000000   0.003333   1.293729    0.000000   0.056013  -0.044518
+
+ string: finished bead   8 energy=       -113.800436
+
+ string: running bead                     9
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000009.movecs
+  output vectors  = ./h2co_zts_par_dat_000009.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      77.4s
+
+
+ Starting SCF solution at      77.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.779392723470
+      One-electron energy =   -218.474965687589
+      Two-electron energy =     72.850761570797
+ Nuclear repulsion energy =     31.844811393322
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.077875  -0.744383   -0.000000  -0.010252   0.106614
+   2 h      -0.000000  -1.973033  -1.873868   -0.000000  -0.049417   0.012790
+   3 c      -0.000000   0.011973  -0.984704    0.000000  -0.007721  -0.070381
+   4 o       0.000000   0.008968   1.293644   -0.000000   0.067390  -0.049023
+
+ string: finished bead   9 energy=       -113.779393
+
+ string: running bead                    10
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000010.movecs
+  output vectors  = ./h2co_zts_par_dat_000010.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      77.4s
+
+
+ Starting SCF solution at      77.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.757113974621
+      One-electron energy =   -218.333124469710
+      Two-electron energy =     72.788464348099
+ Nuclear repulsion energy =     31.787546146990
+
+        Time for solution =      2.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.067705  -0.577301   -0.000000  -0.015804   0.111276
+   2 h       0.000000  -1.973682  -1.873761    0.000000  -0.045277   0.012595
+   3 c      -0.000000   0.010319  -1.009603   -0.000000  -0.013150  -0.073982
+   4 o       0.000000   0.032490   1.287933    0.000000   0.074231  -0.049888
+
+ string: finished bead  10 energy=       -113.757114
+
+ string: running bead                    11
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000011.movecs
+  output vectors  = ./h2co_zts_par_dat_000011.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      77.4s
+
+
+ Starting SCF solution at      77.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.734878512129
+      One-electron energy =   -218.103786828510
+      Two-electron energy =     72.673102772716
+ Nuclear repulsion energy =     31.695805543664
+
+        Time for solution =      2.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.052841  -0.417503   -0.000000  -0.016371   0.105161
+   2 h      -0.000000  -1.974231  -1.873701   -0.000000  -0.038452   0.011552
+   3 c      -0.000000   0.004765  -1.038893    0.000000  -0.017615  -0.070451
+   4 o       0.000000   0.058808   1.281527   -0.000000   0.072439  -0.046263
+
+ string: finished bead  11 energy=       -113.734879
+
+ string: running bead                    12
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000012.movecs
+  output vectors  = ./h2co_zts_par_dat_000012.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      77.4s
+
+
+ Starting SCF solution at      77.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.715570971707
+      One-electron energy =   -217.820647974775
+      Two-electron energy =     72.516903252337
+ Nuclear repulsion energy =     31.588173750731
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.034776  -0.265431    0.000000  -0.011155   0.082936
+   2 h      -0.000000  -1.974393  -1.873827   -0.000000  -0.028493   0.009180
+   3 c       0.000000  -0.004668  -1.071652    0.000000  -0.017413  -0.055599
+   4 o      -0.000000   0.087653   1.273687   -0.000000   0.057061  -0.036517
+
+ string: finished bead  12 energy=       -113.715571
+
+ string: running bead                    13
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000013.movecs
+  output vectors  = ./h2co_zts_par_dat_000013.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      77.4s
+
+
+ Starting SCF solution at      77.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.702673189728
+      One-electron energy =   -217.544285672837
+      Two-electron energy =     72.344877072726
+ Nuclear repulsion energy =     31.496735410383
+
+        Time for solution =      1.4s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.002587  -0.095377    0.000000  -0.001640   0.041262
+   2 h      -0.000000  -1.974710  -1.873977   -0.000000  -0.015027   0.005113
+   3 c       0.000000  -0.023251  -1.096843    0.000000  -0.009133  -0.026868
+   4 o      -0.000000   0.100500   1.273779   -0.000000   0.025800  -0.019507
+
+ string: finished bead  13 energy=       -113.702673
+
+ string: running bead                    14
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000014.movecs
+  output vectors  = ./h2co_zts_par_dat_000014.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      77.4s
+
+
+ Starting SCF solution at      77.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.699822122846
+      One-electron energy =   -217.330342126779
+      Two-electron energy =     72.187470187821
+ Nuclear repulsion energy =     31.443049816112
+
+        Time for solution =      2.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.963262   0.076357   -0.000000   0.007511  -0.010638
+   2 h      -0.000000  -1.974757  -1.873996   -0.000000   0.000304   0.000239
+   3 c       0.000000  -0.044958  -1.120862    0.000000   0.004798   0.007865
+   4 o      -0.000000   0.109733   1.273221   -0.000000  -0.012613   0.002535
+
+ string: finished bead  14 energy=       -113.699822
+
+ string: running bead                    15
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000015.movecs
+  output vectors  = ./h2co_zts_par_dat_000015.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      77.4s
+
+
+ Starting SCF solution at      77.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.706991691053
+      One-electron energy =   -217.203799579580
+      Two-electron energy =     72.070811960081
+ Nuclear repulsion energy =     31.425995928446
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.924737   0.250193    0.000000   0.009685  -0.052819
+   2 h       0.000000  -1.974788  -1.874062    0.000000   0.013741  -0.004315
+   3 c      -0.000000  -0.063652  -1.142263   -0.000000   0.016316   0.034109
+   4 o       0.000000   0.121052   1.272221    0.000000  -0.039742   0.023025
+
+ string: finished bead  15 energy=       -113.706992
+
+ string: running bead                    16
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000016.movecs
+  output vectors  = ./h2co_zts_par_dat_000016.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      77.4s
+
+
+ Starting SCF solution at      77.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.720384324616
+      One-electron energy =   -217.196619172335
+      Two-electron energy =     72.023024546195
+ Nuclear repulsion energy =     31.453210301524
+
+        Time for solution =      1.4s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.890916   0.424272    0.000000   0.000884  -0.072417
+   2 h       0.000000  -1.974622  -1.874128   -0.000000   0.023970  -0.007012
+   3 c      -0.000000  -0.076806  -1.165855   -0.000000   0.018932   0.044995
+   4 o       0.000000   0.132162   1.264608    0.000000  -0.043786   0.034434
+
+ string: finished bead  16 energy=       -113.720384
+
+ string: running bead                    17
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000017.movecs
+  output vectors  = ./h2co_zts_par_dat_000017.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      77.4s
+
+
+ Starting SCF solution at      77.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.735224292067
+      One-electron energy =   -217.219816173448
+      Two-electron energy =     72.008561089577
+ Nuclear repulsion energy =     31.476030791804
+
+        Time for solution =      1.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.871231   0.611268    0.000000  -0.013357  -0.071806
+   2 h      -0.000000  -1.974215  -1.871522    0.000000   0.028844  -0.008258
+   3 c       0.000000  -0.079923  -1.184796   -0.000000   0.014383   0.043739
+   4 o      -0.000000   0.132798   1.257108    0.000000  -0.029869   0.036324
+
+ string: finished bead  17 energy=       -113.735224
+
+ string: running bead                    18
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000018.movecs
+  output vectors  = ./h2co_zts_par_dat_000018.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      77.4s
+
+
+ Starting SCF solution at      77.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.747949829865
+      One-electron energy =   -217.234625801628
+      Two-electron energy =     72.006828081841
+ Nuclear repulsion energy =     31.479847889921
+
+        Time for solution =      1.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.871788   0.767748   -0.000000  -0.022525  -0.063701
+   2 h      -0.000000  -1.974614  -1.870529    0.000000   0.028695  -0.007987
+   3 c       0.000000  -0.070001  -1.216319    0.000000   0.009494   0.038130
+   4 o      -0.000000   0.129386   1.230502   -0.000000  -0.015664   0.033557
+
+ string: finished bead  18 energy=       -113.747950
+
+ string: running bead                    19
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000019.movecs
+  output vectors  = ./h2co_zts_par_dat_000019.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      77.4s
+
+
+ Starting SCF solution at      77.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.758135041243
+      One-electron energy =   -217.223262701219
+      Two-electron energy =     72.002326150244
+ Nuclear repulsion energy =     31.462801509732
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.886656   0.886365   -0.000000  -0.021787  -0.055718
+   2 h       0.000000  -1.975403  -1.864584   -0.000000   0.026405  -0.006174
+   3 c       0.000000  -0.051723  -1.259338    0.000000   0.006839   0.032102
+   4 o       0.000000   0.127954   1.188022    0.000000  -0.011457   0.029790
+
+ string: finished bead  19 energy=       -113.758135
+
+ string: running bead                    20
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000020.movecs
+  output vectors  = ./h2co_zts_par_dat_000020.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      77.4s
+
+
+ Starting SCF solution at      77.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.766980362151
+      One-electron energy =   -217.151016005788
+      Two-electron energy =     71.973009620213
+ Nuclear repulsion energy =     31.411026023424
+
+        Time for solution =      1.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.899089   1.011353    0.000000  -0.015579  -0.046667
+   2 h       0.000000  -1.977112  -1.859529   -0.000000   0.022055  -0.004518
+   3 c      -0.000000  -0.031099  -1.299958    0.000000   0.005391   0.026017
+   4 o      -0.000000   0.123565   1.147336   -0.000000  -0.011867   0.025169
+
+ string: finished bead  20 energy=       -113.766980
+
+ string: running bead                    21
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000021.movecs
+  output vectors  = ./h2co_zts_par_dat_000021.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      77.4s
+
+
+ Starting SCF solution at      77.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.774131229457
+      One-electron energy =   -217.066428134397
+      Two-electron energy =     71.939031175353
+ Nuclear repulsion energy =     31.353265729587
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.903317   1.141895    0.000000  -0.009779  -0.036001
+   2 h       0.000000  -1.978584  -1.855444    0.000000   0.017066  -0.003161
+   3 c       0.000000  -0.010071  -1.338156    0.000000   0.003784   0.020329
+   4 o      -0.000000   0.122429   1.108177   -0.000000  -0.011072   0.018834
+
+ string: finished bead  21 energy=       -113.774131
+
+ string: running bead                    22
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000022.movecs
+  output vectors  = ./h2co_zts_par_dat_000022.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      77.4s
+
+
+ Starting SCF solution at      77.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.779250278266
+      One-electron energy =   -216.955513099088
+      Two-electron energy =     71.893346335707
+ Nuclear repulsion energy =     31.282916485115
+
+        Time for solution =      2.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.898636   1.267709   -0.000000  -0.005532  -0.024652
+   2 h       0.000000  -1.979822  -1.850867    0.000000   0.012107  -0.001591
+   3 c      -0.000000   0.011226  -1.378912   -0.000000   0.002253   0.014016
+   4 o      -0.000000   0.125987   1.067807    0.000000  -0.008828   0.012227
+
+ string: finished bead  22 energy=       -113.779250
+
+ string: running bead                    23
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000023.movecs
+  output vectors  = ./h2co_zts_par_dat_000023.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      77.4s
+
+
+ Starting SCF solution at      77.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.782421798387
+      One-electron energy =   -216.787645761507
+      Two-electron energy =     71.821776656439
+ Nuclear repulsion energy =     31.183447306681
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.882747   1.400155   -0.000000  -0.002501  -0.012631
+   2 h      -0.000000  -1.980713  -1.847880    0.000000   0.006613  -0.000342
+   3 c      -0.000000   0.033220  -1.417829   -0.000000   0.000862   0.006996
+   4 o       0.000000   0.132423   1.031723    0.000000  -0.004974   0.005977
+
+ string: finished bead  23 energy=       -113.782422
+
+ string: sum0,sum0_old=  0.21266891956012887       0.21093497539156431                         1 F   5.0000000000000010E-002                    3
+ string: s=g
+ string: running bead                     2
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = ./h2co_zts_par_dat_000002.movecs
+  output vectors  = ./h2co_zts_par_dat_000002.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      81.2s
+
+
+ Starting SCF solution at      81.2s
+
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -113.864760277623
+      One-electron energy =   -218.207468564528
+      Two-electron energy =     72.589779948787
+ Nuclear repulsion energy =     31.752928338118
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.835009  -1.884406    0.000000   0.008112   0.011934
+   2 h      -0.000000  -1.789909  -2.025668    0.000000  -0.015206  -0.001661
+   3 c      -0.000000   0.001519  -0.934361   -0.000000  -0.000037  -0.007726
+   4 o      -0.000000   0.000041   1.306248   -0.000000   0.007131  -0.002546
+
+ string: finished bead   2 energy=       -113.864760
+ string: running bead                     3
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000003.movecs
+  output vectors  = ./h2co_zts_par_dat_000003.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      81.2s
+
+
+ Starting SCF solution at      81.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.860480127987
+      One-electron energy =   -218.263485291491
+      Two-electron energy =     72.633700756480
+ Nuclear repulsion energy =     31.769304407024
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.903212  -1.754939    0.000000   0.014715   0.023361
+   2 h      -0.000000  -1.846472  -1.987812    0.000000  -0.027885  -0.000021
+   3 c      -0.000000   0.001682  -0.934544   -0.000000   0.001029  -0.011803
+   4 o      -0.000000   0.000365   1.303750   -0.000000   0.012141  -0.011537
+
+ string: finished bead   3 energy=       -113.860480
+
+ string: running bead                     4
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000004.movecs
+  output vectors  = ./h2co_zts_par_dat_000004.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      81.2s
+
+
+ Starting SCF solution at      81.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.853826828989
+      One-electron energy =   -218.373032197831
+      Two-electron energy =     72.705491829367
+ Nuclear repulsion energy =     31.813713539474
+
+        Time for solution =      2.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.959149  -1.616191    0.000000   0.017799   0.036323
+   2 h      -0.000000  -1.892549  -1.940451    0.000000  -0.036175   0.003870
+   3 c       0.000000   0.001640  -0.934667   -0.000000   0.000702  -0.018957
+   4 o      -0.000000   0.000606   1.302453   -0.000000   0.017675  -0.021237
+
+ string: finished bead   4 energy=       -113.853827
+
+ string: running bead                     5
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000005.movecs
+  output vectors  = ./h2co_zts_par_dat_000005.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      81.2s
+
+
+ Starting SCF solution at      81.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.844534636682
+      One-electron energy =   -218.476142367323
+      Two-electron energy =     72.776400053155
+ Nuclear repulsion energy =     31.855207677485
+
+        Time for solution =      1.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.006119  -1.455433    0.000000   0.016627   0.051532
+   2 h      -0.000000  -1.921571  -1.904265   -0.000000  -0.041238   0.007807
+   3 c       0.000000   0.002739  -0.937476   -0.000000  -0.000850  -0.030325
+   4 o       0.000000   0.000489   1.302316    0.000000   0.025460  -0.029014
+
+ string: finished bead   5 energy=       -113.844535
+
+ string: running bead                     6
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000006.movecs
+  output vectors  = ./h2co_zts_par_dat_000006.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      81.2s
+
+
+ Starting SCF solution at      81.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.832045571668
+      One-electron energy =   -218.553351304518
+      Two-electron energy =     72.835814514508
+ Nuclear repulsion energy =     31.885491218342
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.044415  -1.273308   -0.000000   0.011425   0.068141
+   2 h      -0.000000  -1.936277  -1.886684   -0.000000  -0.044794   0.010454
+   3 c       0.000000   0.007132  -0.943706    0.000000  -0.002377  -0.042976
+   4 o       0.000000   0.000377   1.301932    0.000000   0.035746  -0.035619
+
+ string: finished bead   6 energy=       -113.832046
+
+ string: running bead                     7
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000007.movecs
+  output vectors  = ./h2co_zts_par_dat_000007.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      81.2s
+
+
+ Starting SCF solution at      81.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.816008018329
+      One-electron energy =   -218.586683870891
+      Two-electron energy =     72.873600999638
+ Nuclear repulsion energy =     31.897074852923
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.072587  -1.075222    0.000000   0.003431   0.084538
+   2 h      -0.000000  -1.939834  -1.884070   -0.000000  -0.047072   0.011844
+   3 c       0.000000   0.014633  -0.953131   -0.000000  -0.004259  -0.055138
+   4 o       0.000000   0.000641   1.301524    0.000000   0.047901  -0.041244
+
+ string: finished bead   7 energy=       -113.816008
+
+ string: running bead                     8
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000008.movecs
+  output vectors  = ./h2co_zts_par_dat_000008.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      81.2s
+
+
+ Starting SCF solution at      81.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.796716385251
+      One-electron energy =   -218.559701059922
+      Two-electron energy =     72.879558465908
+ Nuclear repulsion energy =     31.883426208763
+
+        Time for solution =      1.4s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.081812  -0.875126   -0.000000  -0.005636   0.098751
+   2 h      -0.000000  -1.942552  -1.885556    0.000000  -0.047458   0.012588
+   3 c      -0.000000   0.017588  -0.966000   -0.000000  -0.007233  -0.065959
+   4 o       0.000000   0.001010   1.301555    0.000000   0.060327  -0.045380
+
+ string: finished bead   8 energy=       -113.796716
+
+ string: running bead                     9
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000009.movecs
+  output vectors  = ./h2co_zts_par_dat_000009.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      81.2s
+
+
+ Starting SCF solution at      81.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.775106322596
+      One-electron energy =   -218.457237830722
+      Two-electron energy =     72.843302945159
+ Nuclear repulsion energy =     31.838828562967
+
+        Time for solution =      1.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.075391  -0.677416   -0.000000  -0.013821   0.108488
+   2 h       0.000000  -1.943689  -1.885411   -0.000000  -0.045674   0.012727
+   3 c      -0.000000   0.016969  -0.978774    0.000000  -0.011294  -0.073946
+   4 o       0.000000   0.004033   1.305880   -0.000000   0.070788  -0.047269
+
+ string: finished bead   9 energy=       -113.775106
+
+ string: running bead                    10
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000010.movecs
+  output vectors  = ./h2co_zts_par_dat_000010.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      81.2s
+
+
+ Starting SCF solution at      81.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.752316413342
+      One-electron energy =   -218.276513839727
+      Two-electron energy =     72.760476931288
+ Nuclear repulsion energy =     31.763720495098
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.056164  -0.483599   -0.000000  -0.019036   0.110762
+   2 h      -0.000000  -1.943644  -1.885688    0.000000  -0.041399   0.012140
+   3 c      -0.000000   0.011807  -0.992826    0.000000  -0.015732  -0.076748
+   4 o       0.000000   0.007557   1.312920   -0.000000   0.076167  -0.046154
+
+ string: finished bead  10 energy=       -113.752316
+
+ string: running bead                    11
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000011.movecs
+  output vectors  = ./h2co_zts_par_dat_000011.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      81.2s
+
+
+ Starting SCF solution at      81.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.730081458895
+      One-electron energy =   -218.033009903219
+      Two-electron energy =     72.634853237497
+ Nuclear repulsion energy =     31.668075206827
+
+        Time for solution =      2.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.032241  -0.307345   -0.000000  -0.018801   0.100977
+   2 h       0.000000  -1.943768  -1.885793   -0.000000  -0.034077   0.010715
+   3 c      -0.000000   0.004368  -1.015420    0.000000  -0.018707  -0.070354
+   4 o       0.000000   0.022738   1.314475    0.000000   0.071586  -0.041337
+
+ string: finished bead  11 energy=       -113.730081
+
+ string: running bead                    12
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000012.movecs
+  output vectors  = ./h2co_zts_par_dat_000012.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      81.2s
+
+
+ Starting SCF solution at      81.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.711907346970
+      One-electron energy =   -217.761843789854
+      Two-electron energy =     72.479605444715
+ Nuclear repulsion energy =     31.570330998169
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.009945  -0.155467    0.000000  -0.012171   0.074212
+   2 h      -0.000000  -1.943991  -1.885754   -0.000000  -0.023550   0.008025
+   3 c      -0.000000  -0.004059  -1.047461    0.000000  -0.016621  -0.051116
+   4 o       0.000000   0.052208   1.307384   -0.000000   0.052342  -0.031121
+
+ string: finished bead  12 energy=       -113.711907
+
+ string: running bead                    13
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000013.movecs
+  output vectors  = ./h2co_zts_par_dat_000013.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      81.2s
+
+
+ Starting SCF solution at      81.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.701340842113
+      One-electron energy =   -217.500257082642
+      Two-electron energy =     72.311858869938
+ Nuclear repulsion energy =     31.487057370591
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.993030  -0.027176    0.000000  -0.001661   0.030814
+   2 h      -0.000000  -1.944227  -1.885567    0.000000  -0.010487   0.003911
+   3 c      -0.000000  -0.012580  -1.087932   -0.000000  -0.007240  -0.020554
+   4 o       0.000000   0.095171   1.290591   -0.000000   0.019388  -0.014171
+
+ string: finished bead  13 energy=       -113.701341
+
+ string: running bead                    14
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000014.movecs
+  output vectors  = ./h2co_zts_par_dat_000014.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      81.2s
+
+
+ Starting SCF solution at      81.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.700332770910
+      One-electron energy =   -217.298030179984
+      Two-electron energy =     72.161795761089
+ Nuclear repulsion energy =     31.435901647985
+
+        Time for solution =      1.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.980540   0.087901   -0.000000   0.006526  -0.018001
+   2 h       0.000000  -1.944459  -1.885584   -0.000000   0.003421  -0.000871
+   3 c      -0.000000  -0.021655  -1.132772    0.000000   0.006139   0.011843
+   4 o       0.000000   0.144704   1.266167    0.000000  -0.016086   0.007028
+
+ string: finished bead  14 energy=       -113.700333
+
+ string: running bead                    15
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000015.movecs
+  output vectors  = ./h2co_zts_par_dat_000015.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      81.2s
+
+
+ Starting SCF solution at      81.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.707931176110
+      One-electron energy =   -217.189515875119
+      Two-electron energy =     72.058682743951
+ Nuclear repulsion energy =     31.422901955058
+
+        Time for solution =      1.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.973746   0.206659    0.000000   0.007507  -0.055543
+   2 h      -0.000000  -1.944615  -1.885354    0.000000   0.015293  -0.005157
+   3 c      -0.000000  -0.028782  -1.175533   -0.000000   0.016618   0.034990
+   4 o       0.000000   0.192486   1.239071    0.000000  -0.039418   0.025710
+
+ string: finished bead  15 energy=       -113.707931
+
+ string: running bead                    16
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000016.movecs
+  output vectors  = ./h2co_zts_par_dat_000016.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      81.2s
+
+
+ Starting SCF solution at      81.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.720801701863
+      One-electron energy =   -217.160786763535
+      Two-electron energy =     72.005558920987
+ Nuclear repulsion energy =     31.434426140685
+
+        Time for solution =      1.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.968559   0.342423    0.000000  -0.000339  -0.072617
+   2 h       0.000000  -1.944803  -1.885147   -0.000000   0.023711  -0.007994
+   3 c      -0.000000  -0.033234  -1.212954    0.000000   0.019519   0.044107
+   4 o       0.000000   0.227265   1.214288   -0.000000  -0.042891   0.036503
+
+ string: finished bead  16 energy=       -113.720802
+
+ string: running bead                    17
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000017.movecs
+  output vectors  = ./h2co_zts_par_dat_000017.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      81.2s
+
+
+ Starting SCF solution at      81.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.735215675160
+      One-electron energy =   -217.165082127803
+      Two-electron energy =     71.983979599308
+ Nuclear repulsion energy =     31.445886853335
+
+        Time for solution =      1.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.967917   0.501382    0.000000  -0.012925  -0.071756
+   2 h       0.000000  -1.944920  -1.884875    0.000000   0.027714  -0.009361
+   3 c       0.000000  -0.032008  -1.244260   -0.000000   0.015876   0.042657
+   4 o      -0.000000   0.242128   1.192919    0.000000  -0.030665   0.038460
+
+ string: finished bead  17 energy=       -113.735216
+
+ string: running bead                    18
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000018.movecs
+  output vectors  = ./h2co_zts_par_dat_000018.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      81.2s
+
+
+ Starting SCF solution at      81.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.748178573652
+      One-electron energy =   -217.157309329914
+      Two-electron energy =     71.971668415678
+ Nuclear repulsion energy =     31.437462340584
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.976363   0.663136   -0.000000  -0.021145  -0.063258
+   2 h      -0.000000  -1.945811  -1.880399    0.000000   0.027306  -0.009487
+   3 c       0.000000  -0.022835  -1.271514    0.000000   0.010720   0.037006
+   4 o       0.000000   0.241628   1.171237   -0.000000  -0.016881   0.035739
+
+ string: finished bead  18 energy=       -113.748179
+
+ string: running bead                    19
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000019.movecs
+  output vectors  = ./h2co_zts_par_dat_000019.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      81.2s
+
+
+ Starting SCF solution at      81.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.758901509317
+      One-electron energy =   -217.128472795423
+      Two-electron energy =     71.958293542292
+ Nuclear repulsion energy =     31.411277743814
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.992217   0.800769    0.000000  -0.021459  -0.054068
+   2 h       0.000000  -1.946739  -1.877284   -0.000000   0.024420  -0.008556
+   3 c      -0.000000  -0.006620  -1.308090    0.000000   0.007091   0.031002
+   4 o       0.000000   0.238455   1.136240    0.000000  -0.010051   0.031622
+
+ string: finished bead  19 energy=       -113.758902
+
+ string: running bead                    20
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000020.movecs
+  output vectors  = ./h2co_zts_par_dat_000020.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      81.2s
+
+
+ Starting SCF solution at      81.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.767676101719
+      One-electron energy =   -217.081554102544
+      Two-electron energy =     71.940188475690
+ Nuclear repulsion energy =     31.373689525134
+
+        Time for solution =      1.4s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.007264   0.923438    0.000000  -0.017313  -0.044618
+   2 h       0.000000  -1.946848  -1.877040   -0.000000   0.020297  -0.007044
+   3 c      -0.000000   0.013887  -1.352451    0.000000   0.004880   0.025359
+   4 o      -0.000000   0.236694   1.091523    0.000000  -0.007865   0.026304
+
+ string: finished bead  20 energy=       -113.767676
+
+ string: running bead                    21
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000021.movecs
+  output vectors  = ./h2co_zts_par_dat_000021.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      81.2s
+
+
+ Starting SCF solution at      81.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.774556779666
+      One-electron energy =   -217.009373147616
+      Two-electron energy =     71.911867012199
+ Nuclear repulsion energy =     31.322949355751
+
+        Time for solution =      1.4s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.006272   1.055407   -0.000000  -0.011830  -0.034443
+   2 h       0.000000  -1.946942  -1.876768    0.000000   0.015609  -0.005252
+   3 c      -0.000000   0.034021  -1.392041   -0.000000   0.003235   0.019730
+   4 o      -0.000000   0.227678   1.052045    0.000000  -0.007013   0.019964
+
+ string: finished bead  21 energy=       -113.774557
+
+ string: running bead                    22
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000022.movecs
+  output vectors  = ./h2co_zts_par_dat_000022.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      81.2s
+
+
+ Starting SCF solution at      81.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.779487188912
+      One-electron energy =   -216.906529976336
+      Two-electron energy =     71.870114983139
+ Nuclear repulsion energy =     31.256927804285
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.994623   1.185389   -0.000000  -0.006809  -0.023571
+   2 h       0.000000  -1.946991  -1.876716    0.000000   0.010787  -0.003241
+   3 c      -0.000000   0.054447  -1.433203    0.000000   0.001930   0.013654
+   4 o      -0.000000   0.220710   1.011982    0.000000  -0.005908   0.013159
+
+ string: finished bead  22 energy=       -113.779487
+
+ string: running bead                    23
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000023.movecs
+  output vectors  = ./h2co_zts_par_dat_000023.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      81.2s
+
+
+ Starting SCF solution at      81.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.782486327136
+      One-electron energy =   -216.759744842228
+      Two-electron energy =     71.808643560789
+ Nuclear repulsion energy =     31.168614954304
+
+        Time for solution =      1.4s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.974310   1.315106   -0.000000  -0.002741  -0.012080
+   2 h      -0.000000  -1.947110  -1.876387    0.000000   0.005765  -0.001284
+   3 c      -0.000000   0.075268  -1.474824    0.000000   0.000846   0.007024
+   4 o       0.000000   0.218659   0.973064   -0.000000  -0.003870   0.006340
+
+ string: finished bead  23 energy=       -113.782486
+
+ string: sum0,sum0_old=  0.21100834291363468       0.21093497539156431                         2 F   2.5000000000000005E-002                    3
+ string: gmax,grms,xrms,xmax=  0.11076150227991777        2.7067838061784859E-002   2.5252806391357304E-003   2.0381289346805082E-002
+ string: switching to damped Verlet, stepsize=  0.10000000000000002     
+@zts    20   0.002525   0.020381   -113.8663312   -113.7013408   -113.7835161   -113.7003328   -113.7776891     84.9
+ string: Path Energy #                   20
+ string:                     1  -113.86633121957185     
+ string:                     2  -113.86476027762266     
+ string:                     3  -113.86048012798665     
+ string:                     4  -113.85382682898931     
+ string:                     5  -113.84453463668250     
+ string:                     6  -113.83204557166803     
+ string:                     7  -113.81600801832941     
+ string:                     8  -113.79671638525149     
+ string:                     9  -113.77510632259643     
+ string:                    10  -113.75231641334150     
+ string:                    11  -113.73008145889537     
+ string:                    12  -113.71190734697049     
+ string:                    13  -113.70134084211298     
+ string:                    14  -113.70033277091031     
+ string:                    15  -113.70793117611001     
+ string:                    16  -113.72080170186322     
+ string:                    17  -113.73521567515994     
+ string:                    18  -113.74817857365187     
+ string:                    19  -113.75890150931681     
+ string:                    20  -113.76767610171945     
+ string:                    21  -113.77455677966573     
+ string:                    22  -113.77948718891219     
+ string:                    23  -113.78248632713604     
+ string:                    24  -113.78351608545202     
+ string: iteration #                   21
+ string: Damped Verlet step, stepsize=  0.10000000000000002     
+ string: running bead                     2
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = ./h2co_zts_par_dat_000002.movecs
+  output vectors  = ./h2co_zts_par_dat_000002.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      84.9s
+
+
+ Starting SCF solution at      84.9s
+
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -113.864760858462
+      One-electron energy =   -218.207480332047
+      Two-electron energy =     72.589780598652
+ Nuclear repulsion energy =     31.752938874933
+
+        Time for solution =      0.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.834992  -1.884432    0.000000   0.008110   0.011931
+   2 h      -0.000000  -1.789901  -2.025669    0.000000  -0.015203  -0.001661
+   3 c      -0.000000   0.001519  -0.934361   -0.000000  -0.000037  -0.007724
+   4 o      -0.000000   0.000041   1.306248   -0.000000   0.007130  -0.002546
+
+ string: finished bead   2 energy=       -113.864761
+ string: running bead                     3
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000003.movecs
+  output vectors  = ./h2co_zts_par_dat_000003.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      84.9s
+
+
+ Starting SCF solution at      84.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.860483144277
+      One-electron energy =   -218.263457002751
+      Two-electron energy =     72.633673570267
+ Nuclear repulsion energy =     31.769300288207
+
+        Time for solution =      0.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.903176  -1.755008    0.000000   0.014710   0.023354
+   2 h      -0.000000  -1.846441  -1.987832    0.000000  -0.027878  -0.000021
+   3 c      -0.000000   0.001682  -0.934543   -0.000000   0.001028  -0.011800
+   4 o      -0.000000   0.000365   1.303752   -0.000000   0.012139  -0.011533
+
+ string: finished bead   3 energy=       -113.860483
+
+ string: running bead                     4
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000004.movecs
+  output vectors  = ./h2co_zts_par_dat_000004.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      84.9s
+
+
+ Starting SCF solution at      84.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.853832637105
+      One-electron energy =   -218.372957835181
+      Two-electron energy =     72.705437524899
+ Nuclear repulsion energy =     31.813687673177
+
+        Time for solution =      0.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.959108  -1.616293    0.000000   0.017795   0.036312
+   2 h      -0.000000  -1.892515  -1.940485    0.000000  -0.036169   0.003868
+   3 c       0.000000   0.001640  -0.934667   -0.000000   0.000702  -0.018949
+   4 o      -0.000000   0.000606   1.302454   -0.000000   0.017671  -0.021231
+
+ string: finished bead   4 energy=       -113.853833
+
+ string: running bead                     5
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000005.movecs
+  output vectors  = ./h2co_zts_par_dat_000005.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      84.9s
+
+
+ Starting SCF solution at      84.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.844541477019
+      One-electron energy =   -218.476082859246
+      Two-electron energy =     72.776353652029
+ Nuclear repulsion energy =     31.855187730198
+
+        Time for solution =      0.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.006089  -1.455536    0.000000   0.016627   0.051520
+   2 h      -0.000000  -1.921553  -1.904288   -0.000000  -0.041234   0.007804
+   3 c       0.000000   0.002738  -0.937474   -0.000000  -0.000848  -0.030313
+   4 o       0.000000   0.000489   1.302316    0.000000   0.025455  -0.029011
+
+ string: finished bead   5 energy=       -113.844541
+
+ string: running bead                     6
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000006.movecs
+  output vectors  = ./h2co_zts_par_dat_000006.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      84.9s
+
+
+ Starting SCF solution at      84.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.832052597654
+      One-electron energy =   -218.553317682601
+      Two-electron energy =     72.835782982384
+ Nuclear repulsion energy =     31.885482102564
+
+        Time for solution =      0.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.044395  -1.273400   -0.000000   0.011426   0.068131
+   2 h      -0.000000  -1.936269  -1.886693   -0.000000  -0.044792   0.010453
+   3 c       0.000000   0.007130  -0.943703    0.000000  -0.002375  -0.042965
+   4 o       0.000000   0.000377   1.301932    0.000000   0.035741  -0.035618
+
+ string: finished bead   6 energy=       -113.832053
+
+ string: running bead                     7
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000007.movecs
+  output vectors  = ./h2co_zts_par_dat_000007.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      84.9s
+
+
+ Starting SCF solution at      84.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.816009583097
+      One-electron energy =   -218.586681754533
+      Two-electron energy =     72.873597060465
+ Nuclear repulsion energy =     31.897075110971
+
+        Time for solution =      0.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.072194  -1.075240    0.000000   0.003431   0.084536
+   2 h      -0.000000  -1.940224  -1.884070   -0.000000  -0.047072   0.011844
+   3 c       0.000000   0.014242  -0.953130   -0.000000  -0.004259  -0.055136
+   4 o       0.000000   0.000250   1.301524    0.000000   0.047900  -0.041244
+
+ string: finished bead   7 energy=       -113.816010
+
+ string: running bead                     8
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000008.movecs
+  output vectors  = ./h2co_zts_par_dat_000008.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      84.9s
+
+
+ Starting SCF solution at      84.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.796700757961
+      One-electron energy =   -218.559659754982
+      Two-electron energy =     72.879559222479
+ Nuclear repulsion energy =     31.883399774542
+
+        Time for solution =      0.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.081027  -0.874975   -0.000000  -0.005645   0.098768
+   2 h      -0.000000  -1.943333  -1.885557    0.000000  -0.047456   0.012589
+   3 c      -0.000000   0.016807  -0.966011   -0.000000  -0.007238  -0.065983
+   4 o       0.000000   0.000231   1.301558    0.000000   0.060340  -0.045375
+
+ string: finished bead   8 energy=       -113.796701
+
+ string: running bead                     9
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000009.movecs
+  output vectors  = ./h2co_zts_par_dat_000009.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      84.9s
+
+
+ Starting SCF solution at      84.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.775026253171
+      One-electron energy =   -218.456671527199
+      Two-electron energy =     72.843059525239
+ Nuclear repulsion energy =     31.838585748789
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.075322  -0.677306   -0.000000  -0.013851   0.108512
+   2 h       0.000000  -1.943689  -1.885997   -0.000000  -0.045661   0.012727
+   3 c      -0.000000   0.016950  -0.979410    0.000000  -0.011309  -0.073973
+   4 o       0.000000   0.004046   1.305320   -0.000000   0.070820  -0.047266
+
+ string: finished bead   9 energy=       -113.775026
+
+ string: running bead                    10
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000010.movecs
+  output vectors  = ./h2co_zts_par_dat_000010.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      84.9s
+
+
+ Starting SCF solution at      84.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.752319237083
+      One-electron energy =   -218.276534902204
+      Two-electron energy =     72.760485386204
+ Nuclear repulsion energy =     31.763730278918
+
+        Time for solution =      0.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.056166  -0.484013   -0.000000  -0.019035   0.110759
+   2 h      -0.000000  -1.943644  -1.886079    0.000000  -0.041399   0.012140
+   3 c      -0.000000   0.011808  -0.993215    0.000000  -0.015730  -0.076745
+   4 o       0.000000   0.007556   1.312529   -0.000000   0.076165  -0.046155
+
+ string: finished bead  10 energy=       -113.752319
+
+ string: running bead                    11
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000011.movecs
+  output vectors  = ./h2co_zts_par_dat_000011.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      84.9s
+
+
+ Starting SCF solution at      84.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.730083952812
+      One-electron energy =   -218.033037565854
+      Two-electron energy =     72.634867044340
+ Nuclear repulsion energy =     31.668086568702
+
+        Time for solution =      0.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.032244  -0.307756   -0.000000  -0.018801   0.100975
+   2 h       0.000000  -1.943768  -1.886184   -0.000000  -0.034078   0.010714
+   3 c      -0.000000   0.004369  -1.015808    0.000000  -0.018705  -0.070352
+   4 o       0.000000   0.022736   1.314084   -0.000000   0.071584  -0.041338
+
+ string: finished bead  11 energy=       -113.730084
+
+ string: running bead                    12
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000012.movecs
+  output vectors  = ./h2co_zts_par_dat_000012.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      84.9s
+
+
+ Starting SCF solution at      84.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.711915498374
+      One-electron energy =   -217.761989336971
+      Two-electron energy =     72.479690435097
+ Nuclear repulsion energy =     31.570383403500
+
+        Time for solution =      0.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.009957  -0.155939    0.000000  -0.012170   0.074207
+   2 h      -0.000000  -1.943991  -1.886145   -0.000000  -0.023554   0.008024
+   3 c      -0.000000  -0.004054  -1.047835    0.000000  -0.016607  -0.051105
+   4 o       0.000000   0.052192   1.306997   -0.000000   0.052332  -0.031127
+
+ string: finished bead  12 energy=       -113.711915
+
+ string: running bead                    13
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000013.movecs
+  output vectors  = ./h2co_zts_par_dat_000013.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      84.9s
+
+
+ Starting SCF solution at      84.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.701350361855
+      One-electron energy =   -217.500688286466
+      Two-electron energy =     72.312151232118
+ Nuclear repulsion energy =     31.487186692494
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.993058  -0.027771    0.000000  -0.001676   0.030891
+   2 h      -0.000000  -1.944226  -1.885958    0.000000  -0.010509   0.003919
+   3 c      -0.000000  -0.012566  -1.088258   -0.000000  -0.007261  -0.020606
+   4 o       0.000000   0.095103   1.290227   -0.000000   0.019446  -0.014204
+
+ string: finished bead  13 energy=       -113.701350
+
+ string: running bead                    14
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000014.movecs
+  output vectors  = ./h2co_zts_par_dat_000014.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      84.9s
+
+
+ Starting SCF solution at      84.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.700328905947
+      One-electron energy =   -217.298234765778
+      Two-electron energy =     72.161954578867
+ Nuclear repulsion energy =     31.435951280964
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.980553   0.087390   -0.000000   0.006522  -0.017954
+   2 h       0.000000  -1.944459  -1.885975   -0.000000   0.003407  -0.000866
+   3 c      -0.000000  -0.021646  -1.133116    0.000000   0.006126   0.011815
+   4 o       0.000000   0.144652   1.265802    0.000000  -0.016054   0.007005
+
+ string: finished bead  14 energy=       -113.700329
+
+ string: running bead                    15
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000015.movecs
+  output vectors  = ./h2co_zts_par_dat_000015.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      84.9s
+
+
+ Starting SCF solution at      84.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.707895304141
+      One-electron energy =   -217.189804384278
+      Two-electron energy =     72.058978708347
+ Nuclear repulsion energy =     31.422930371790
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.973770   0.205875    0.000000   0.007522  -0.055451
+   2 h      -0.000000  -1.944614  -1.885745    0.000000   0.015257  -0.005145
+   3 c      -0.000000  -0.028757  -1.175782   -0.000000   0.016597   0.034941
+   4 o       0.000000   0.192329   1.238770    0.000000  -0.039376   0.025655
+
+ string: finished bead  15 energy=       -113.707895
+
+ string: running bead                    16
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000016.movecs
+  output vectors  = ./h2co_zts_par_dat_000016.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      84.9s
+
+
+ Starting SCF solution at      84.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.720810946321
+      One-electron energy =   -217.160786671959
+      Two-electron energy =     72.005539806734
+ Nuclear repulsion energy =     31.434435918903
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.968101   0.342910    0.000000  -0.000330  -0.072621
+   2 h       0.000000  -1.944825  -1.885527   -0.000000   0.023716  -0.007990
+   3 c      -0.000000  -0.033387  -1.212981    0.000000   0.019511   0.044114
+   4 o       0.000000   0.226647   1.214318   -0.000000  -0.042897   0.036498
+
+ string: finished bead  16 energy=       -113.720811
+
+ string: running bead                    17
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000017.movecs
+  output vectors  = ./h2co_zts_par_dat_000017.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      84.9s
+
+
+ Starting SCF solution at      84.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.735253692953
+      One-electron energy =   -217.165114087745
+      Two-electron energy =     71.983956584650
+ Nuclear repulsion energy =     31.445903810142
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.967256   0.502416    0.000000  -0.012932  -0.071743
+   2 h       0.000000  -1.945140  -1.885047    0.000000   0.027716  -0.009356
+   3 c       0.000000  -0.032326  -1.244146   -0.000000   0.015860   0.042652
+   4 o      -0.000000   0.241306   1.193102    0.000000  -0.030645   0.038447
+
+ string: finished bead  17 energy=       -113.735254
+
+ string: running bead                    18
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000018.movecs
+  output vectors  = ./h2co_zts_par_dat_000018.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      84.9s
+
+
+ Starting SCF solution at      84.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.748219141431
+      One-electron energy =   -217.157320681038
+      Two-electron energy =     71.971666844621
+ Nuclear repulsion energy =     31.437434694986
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.974533   0.665166   -0.000000  -0.021104  -0.063245
+   2 h      -0.000000  -1.945712  -1.881908    0.000000   0.027304  -0.009462
+   3 c       0.000000  -0.023151  -1.271661    0.000000   0.010682   0.036997
+   4 o       0.000000   0.239334   1.171301   -0.000000  -0.016882   0.035710
+
+ string: finished bead  18 energy=       -113.748219
+
+ string: running bead                    19
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000019.movecs
+  output vectors  = ./h2co_zts_par_dat_000019.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      84.9s
+
+
+ Starting SCF solution at      84.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.758941387968
+      One-electron energy =   -217.128421885184
+      Two-electron energy =     71.958280002523
+ Nuclear repulsion energy =     31.411200494693
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.989937   0.803610   -0.000000  -0.021402  -0.054051
+   2 h       0.000000  -1.946470  -1.878791   -0.000000   0.024411  -0.008527
+   3 c      -0.000000  -0.006821  -1.307891    0.000000   0.007053   0.030987
+   4 o       0.000000   0.235779   1.136675    0.000000  -0.010062   0.031591
+
+ string: finished bead  19 energy=       -113.758941
+
+ string: running bead                    20
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000020.movecs
+  output vectors  = ./h2co_zts_par_dat_000020.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      84.9s
+
+
+ Starting SCF solution at      84.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.767688381354
+      One-electron energy =   -217.081492131754
+      Two-electron energy =     71.940161012092
+ Nuclear repulsion energy =     31.373642738308
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.005729   0.926384    0.000000  -0.017293  -0.044609
+   2 h       0.000000  -1.947287  -1.875847   -0.000000   0.020292  -0.007033
+   3 c      -0.000000   0.013274  -1.350555    0.000000   0.004868   0.025352
+   4 o      -0.000000   0.235081   1.093505    0.000000  -0.007867   0.026291
+
+ string: finished bead  20 energy=       -113.767688
+
+ string: running bead                    21
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000021.movecs
+  output vectors  = ./h2co_zts_par_dat_000021.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      84.9s
+
+
+ Starting SCF solution at      84.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.774563666178
+      One-electron energy =   -217.009297352162
+      Two-electron energy =     71.911837432031
+ Nuclear repulsion energy =     31.322896253952
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.005868   1.056732   -0.000000  -0.011829  -0.034430
+   2 h       0.000000  -1.947333  -1.875596    0.000000   0.015602  -0.005249
+   3 c      -0.000000   0.033654  -1.390918    0.000000   0.003234   0.019723
+   4 o      -0.000000   0.227279   1.053170   -0.000000  -0.007007   0.019956
+
+ string: finished bead  21 energy=       -113.774564
+
+ string: running bead                    22
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000022.movecs
+  output vectors  = ./h2co_zts_par_dat_000022.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      84.9s
+
+
+ Starting SCF solution at      84.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.779489863902
+      One-electron energy =   -216.906460360258
+      Two-electron energy =     71.870088619565
+ Nuclear repulsion energy =     31.256881876792
+
+        Time for solution =      0.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.994218   1.186649   -0.000000  -0.006809  -0.023557
+   2 h       0.000000  -1.947382  -1.875543    0.000000   0.010782  -0.003239
+   3 c      -0.000000   0.054071  -1.432060    0.000000   0.001932   0.013648
+   4 o      -0.000000   0.220318   1.013128    0.000000  -0.005905   0.013148
+
+ string: finished bead  22 energy=       -113.779490
+
+ string: running bead                    23
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000023.movecs
+  output vectors  = ./h2co_zts_par_dat_000023.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      84.9s
+
+
+ Starting SCF solution at      84.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.782487016383
+      One-electron energy =   -216.759672862740
+      Two-electron energy =     71.808615433510
+ Nuclear repulsion energy =     31.168570412847
+
+        Time for solution =      0.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.973909   1.316327   -0.000000  -0.002741  -0.012073
+   2 h      -0.000000  -1.947501  -1.875215    0.000000   0.005762  -0.001284
+   3 c      -0.000000   0.074886  -1.473663    0.000000   0.000848   0.007020
+   4 o       0.000000   0.218270   0.974227   -0.000000  -0.003868   0.006336
+
+ string: finished bead  23 energy=       -113.782487
+
+ string: gmax,grms,xrms,xmax=  0.11075946857048269        2.7065628415790192E-002   6.4840276249376883E-004   9.1410060121572788E-003
+ string: switching to fixed  point, stepsize=  0.10000000000000002     
+@zts    21   0.000648   0.009141   -113.8663312   -113.7013504   -113.7835161   -113.7003289   -113.7776917     87.5
+ string: Path Energy #                   21
+ string:                     1  -113.86633121957185     
+ string:                     2  -113.86476085846166     
+ string:                     3  -113.86048314427723     
+ string:                     4  -113.85383263710541     
+ string:                     5  -113.84454147701940     
+ string:                     6  -113.83205259765356     
+ string:                     7  -113.81600958309690     
+ string:                     8  -113.79670075796093     
+ string:                     9  -113.77502625317081     
+ string:                    10  -113.75231923708279     
+ string:                    11  -113.73008395281205     
+ string:                    12  -113.71191549837435     
+ string:                    13  -113.70135036185488     
+ string:                    14  -113.70032890594740     
+ string:                    15  -113.70789530414058     
+ string:                    16  -113.72081094632138     
+ string:                    17  -113.73525369295331     
+ string:                    18  -113.74821914143082     
+ string:                    19  -113.75894138796811     
+ string:                    20  -113.76768838135416     
+ string:                    21  -113.77456366617817     
+ string:                    22  -113.77948986390156     
+ string:                    23  -113.78248701638343     
+ string:                    24  -113.78351608545202     
+ string: iteration #                   22
+ string: Fixed Point step
+ string: <g|s>=   8.7905788984995528E-003
+ string: <s|s>=   8.7905788984995528E-003
+ string: running bead                     2
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = ./h2co_zts_par_dat_000002.movecs
+  output vectors  = ./h2co_zts_par_dat_000002.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      87.5s
+
+
+ Starting SCF solution at      87.5s
+
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -113.864765282109
+      One-electron energy =   -218.219619171540
+      Two-electron energy =     72.595514136130
+ Nuclear repulsion energy =     31.759339753300
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.834849  -1.884247    0.000000   0.008161   0.011917
+   2 h      -0.000000  -1.789972  -2.024321    0.000000  -0.015075  -0.001523
+   3 c      -0.000000   0.001354  -0.933784   -0.000000  -0.000183  -0.007232
+   4 o      -0.000000   0.000038   1.306275   -0.000000   0.007097  -0.003162
+
+ string: finished bead   2 energy=       -113.864765
+ string: running bead                     3
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000003.movecs
+  output vectors  = ./h2co_zts_par_dat_000003.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      87.5s
+
+
+ Starting SCF solution at      87.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.860486708980
+      One-electron energy =   -218.270451639016
+      Two-electron energy =     72.637176711777
+ Nuclear repulsion energy =     31.772788218259
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.903105  -1.754082    0.000000   0.014737   0.023402
+   2 h      -0.000000  -1.846059  -1.985662    0.000000  -0.027575   0.000259
+   3 c      -0.000000   0.001436  -0.933965   -0.000000   0.000720  -0.011956
+   4 o      -0.000000   0.000308   1.304271   -0.000000   0.012118  -0.011706
+
+ string: finished bead   3 energy=       -113.860487
+
+ string: running bead                     4
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000004.movecs
+  output vectors  = ./h2co_zts_par_dat_000004.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      87.5s
+
+
+ Starting SCF solution at      87.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.853818126463
+      One-electron energy =   -218.374907457865
+      Two-electron energy =     72.706664183611
+ Nuclear repulsion energy =     31.814425147790
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.959493  -1.613749    0.000000   0.017709   0.036468
+   2 h      -0.000000  -1.891034  -1.939001   -0.000000  -0.035791   0.004142
+   3 c       0.000000   0.001667  -0.934099   -0.000000   0.000358  -0.019596
+   4 o      -0.000000   0.000202   1.303376   -0.000000   0.017725  -0.021015
+
+ string: finished bead   4 energy=       -113.853818
+
+ string: running bead                     5
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000005.movecs
+  output vectors  = ./h2co_zts_par_dat_000005.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      87.5s
+
+
+ Starting SCF solution at      87.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.844472476205
+      One-electron energy =   -218.480286240536
+      Two-electron energy =     72.778647796279
+ Nuclear repulsion energy =     31.857165968052
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.006281  -1.452076    0.000000   0.016407   0.051777
+   2 h      -0.000000  -1.919972  -1.903468   -0.000000  -0.040921   0.007975
+   3 c       0.000000   0.002819  -0.936787   -0.000000  -0.001097  -0.030809
+   4 o       0.000000   0.000250   1.303256    0.000000   0.025612  -0.028943
+
+ string: finished bead   5 energy=       -113.844472
+
+ string: running bead                     6
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000006.movecs
+  output vectors  = ./h2co_zts_par_dat_000006.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      87.5s
+
+
+ Starting SCF solution at      87.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.831903920067
+      One-electron energy =   -218.560890531299
+      Two-electron energy =     72.839638162492
+ Nuclear repulsion energy =     31.889348448740
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.044577  -1.268767   -0.000000   0.011120   0.068446
+   2 h      -0.000000  -1.934563  -1.886260   -0.000000  -0.044557   0.010520
+   3 c       0.000000   0.007363  -0.942542    0.000000  -0.002563  -0.043145
+   4 o       0.000000   0.000245   1.303129    0.000000   0.036000  -0.035821
+
+ string: finished bead   6 energy=       -113.831904
+
+ string: running bead                     7
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000007.movecs
+  output vectors  = ./h2co_zts_par_dat_000007.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      87.5s
+
+
+ Starting SCF solution at      87.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.815805896058
+      One-electron energy =   -218.595340128147
+      Two-electron energy =     72.877898368122
+ Nuclear repulsion energy =     31.901635863967
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.070569  -1.071936    0.000000   0.003157   0.084826
+   2 h      -0.000000  -1.940751  -1.882062   -0.000000  -0.046849   0.011906
+   3 c       0.000000   0.013019  -0.951691   -0.000000  -0.004470  -0.055130
+   4 o       0.000000   0.000513   1.302924    0.000000   0.048161  -0.041603
+
+ string: finished bead   7 energy=       -113.815806
+
+ string: running bead                     8
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000008.movecs
+  output vectors  = ./h2co_zts_par_dat_000008.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      87.5s
+
+
+ Starting SCF solution at      87.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.796455508419
+      One-electron energy =   -218.566608958549
+      Two-electron energy =     72.882951350243
+ Nuclear repulsion energy =     31.887202099887
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.079343  -0.871783   -0.000000  -0.005908   0.098994
+   2 h      -0.000000  -1.943943  -1.883467    0.000000  -0.047240   0.012629
+   3 c      -0.000000   0.015593  -0.964522   -0.000000  -0.007434  -0.065918
+   4 o       0.000000   0.000611   1.303073    0.000000   0.060581  -0.045706
+
+ string: finished bead   8 energy=       -113.796456
+
+ string: running bead                     9
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000009.movecs
+  output vectors  = ./h2co_zts_par_dat_000009.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      87.5s
+
+
+ Starting SCF solution at      87.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.774789442228
+      One-electron energy =   -218.460598216475
+      Two-electron energy =     72.844911348510
+ Nuclear repulsion energy =     31.840897425737
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.074212  -0.674515   -0.000000  -0.014038   0.108637
+   2 h       0.000000  -1.943946  -1.883589   -0.000000  -0.045447   0.012755
+   3 c      -0.000000   0.016237  -0.977776    0.000000  -0.011500  -0.073923
+   4 o       0.000000   0.005065   1.307084   -0.000000   0.070985  -0.047470
+
+ string: finished bead   9 energy=       -113.774789
+
+ string: running bead                    10
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000010.movecs
+  output vectors  = ./h2co_zts_par_dat_000010.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      87.5s
+
+
+ Starting SCF solution at      87.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.752028070490
+      One-electron energy =   -218.277308464269
+      Two-electron energy =     72.760722829383
+ Nuclear repulsion energy =     31.764557564396
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.055278  -0.481169   -0.000000  -0.019131   0.110754
+   2 h      -0.000000  -1.943956  -1.883631    0.000000  -0.041170   0.012158
+   3 c      -0.000000   0.011176  -0.991794    0.000000  -0.015927  -0.076667
+   4 o       0.000000   0.008788   1.314223   -0.000000   0.076228  -0.046245
+
+ string: finished bead  10 energy=       -113.752028
+
+ string: running bead                    11
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000011.movecs
+  output vectors  = ./h2co_zts_par_dat_000011.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      87.5s
+
+
+ Starting SCF solution at      87.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.729990980495
+      One-electron energy =   -218.034154504444
+      Two-electron energy =     72.635239095874
+ Nuclear repulsion energy =     31.668924428076
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.028621  -0.298157   -0.000000  -0.019006   0.100870
+   2 h       0.000000  -1.944052  -1.883776   -0.000000  -0.033929   0.010659
+   3 c      -0.000000   0.002100  -1.010231    0.000000  -0.018714  -0.070287
+   4 o       0.000000   0.017229   1.319789   -0.000000   0.071649  -0.041243
+
+ string: finished bead  11 energy=       -113.729991
+
+ string: running bead                    12
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000012.movecs
+  output vectors  = ./h2co_zts_par_dat_000012.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      87.5s
+
+
+ Starting SCF solution at      87.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.711850491549
+      One-electron energy =   -217.762353828702
+      Two-electron energy =     72.479624871538
+ Nuclear repulsion energy =     31.570878465615
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.006640  -0.147120    0.000000  -0.012306   0.074036
+   2 h      -0.000000  -1.944057  -1.883783   -0.000000  -0.023405   0.007981
+   3 c      -0.000000  -0.005834  -1.042656    0.000000  -0.016606  -0.051013
+   4 o       0.000000   0.047463   1.312386    0.000000   0.052317  -0.031004
+
+ string: finished bead  12 energy=       -113.711850
+
+ string: running bead                    13
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000013.movecs
+  output vectors  = ./h2co_zts_par_dat_000013.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      87.5s
+
+
+ Starting SCF solution at      87.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.701343056464
+      One-electron energy =   -217.501398975019
+      Two-electron energy =     72.312268721840
+ Nuclear repulsion energy =     31.487787196716
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.990863  -0.022315    0.000000  -0.001784   0.030776
+   2 h      -0.000000  -1.944395  -1.883592    0.000000  -0.010398   0.003897
+   3 c      -0.000000  -0.013684  -1.084411   -0.000000  -0.007262  -0.020538
+   4 o       0.000000   0.092643   1.294242    0.000000   0.019444  -0.014135
+
+ string: finished bead  13 energy=       -113.701343
+
+ string: running bead                    14
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000014.movecs
+  output vectors  = ./h2co_zts_par_dat_000014.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      87.5s
+
+
+ Starting SCF solution at      87.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.700330097468
+      One-electron energy =   -217.298774056560
+      Two-electron energy =     72.162097735815
+ Nuclear repulsion energy =     31.436346223278
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.979730   0.090491   -0.000000   0.006411  -0.017961
+   2 h       0.000000  -1.944453  -1.883525   -0.000000   0.003464  -0.000883
+   3 c      -0.000000  -0.022016  -1.130132    0.000000   0.006091   0.011811
+   4 o       0.000000   0.144188   1.268866    0.000000  -0.015966   0.007033
+
+ string: finished bead  14 energy=       -113.700330
+
+ string: running bead                    15
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000015.movecs
+  output vectors  = ./h2co_zts_par_dat_000015.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      87.5s
+
+
+ Starting SCF solution at      87.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.707872741511
+      One-electron energy =   -217.189675230505
+      Two-electron energy =     72.058937126462
+ Nuclear repulsion energy =     31.422865362532
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.974089   0.206829    0.000000   0.007429  -0.055401
+   2 h      -0.000000  -1.944612  -1.883457    0.000000   0.015281  -0.005159
+   3 c      -0.000000  -0.028723  -1.173789   -0.000000   0.016547   0.034881
+   4 o       0.000000   0.193239   1.240734    0.000000  -0.039257   0.025679
+
+ string: finished bead  15 energy=       -113.707873
+
+ string: running bead                    16
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000016.movecs
+  output vectors  = ./h2co_zts_par_dat_000016.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      87.5s
+
+
+ Starting SCF solution at      87.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.720739503907
+      One-electron energy =   -217.159132333497
+      Two-electron energy =     72.004932827725
+ Nuclear repulsion energy =     31.433460001865
+
+        Time for solution =      1.4s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.969911   0.341369    0.000000  -0.000315  -0.072585
+   2 h       0.000000  -1.944875  -1.883349   -0.000000   0.023684  -0.008018
+   3 c      -0.000000  -0.032952  -1.211995    0.000000   0.019514   0.044047
+   4 o       0.000000   0.229021   1.215102   -0.000000  -0.042884   0.036556
+
+ string: finished bead  16 energy=       -113.720740
+
+ string: running bead                    17
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000017.movecs
+  output vectors  = ./h2co_zts_par_dat_000017.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      87.5s
+
+
+ Starting SCF solution at      87.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.735152548925
+      One-electron energy =   -217.161428431743
+      Two-electron energy =     71.982435360450
+ Nuclear repulsion energy =     31.443840522369
+
+        Time for solution =      1.4s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.970240   0.499043    0.000000  -0.012749  -0.071800
+   2 h       0.000000  -1.945196  -1.882953    0.000000   0.027653  -0.009400
+   3 c       0.000000  -0.031624  -1.243869   -0.000000   0.015950   0.042614
+   4 o      -0.000000   0.244705   1.193107    0.000000  -0.030854   0.038586
+
+ string: finished bead  17 energy=       -113.735153
+
+ string: running bead                    18
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000018.movecs
+  output vectors  = ./h2co_zts_par_dat_000018.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      87.5s
+
+
+ Starting SCF solution at      87.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.748135893239
+      One-electron energy =   -217.152281098116
+      Two-electron energy =     71.969433237395
+ Nuclear repulsion energy =     31.434711967481
+
+        Time for solution =      1.4s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.978379   0.659986   -0.000000  -0.020890  -0.063319
+   2 h      -0.000000  -1.945484  -1.881295    0.000000   0.027252  -0.009532
+   3 c       0.000000  -0.022175  -1.272976    0.000000   0.010770   0.036966
+   4 o       0.000000   0.243507   1.169763   -0.000000  -0.017132   0.035885
+
+ string: finished bead  18 energy=       -113.748136
+
+ string: running bead                    19
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000019.movecs
+  output vectors  = ./h2co_zts_par_dat_000019.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      87.5s
+
+
+ Starting SCF solution at      87.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.758911350272
+      One-electron energy =   -217.123081414471
+      Two-electron energy =     71.955830752171
+ Nuclear repulsion energy =     31.408339312027
+
+        Time for solution =      1.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.992420   0.800729    0.000000  -0.021244  -0.054066
+   2 h       0.000000  -1.946018  -1.879592   -0.000000   0.024352  -0.008623
+   3 c      -0.000000  -0.006080  -1.309017    0.000000   0.007061   0.030963
+   4 o       0.000000   0.238238   1.135533    0.000000  -0.010168   0.031725
+
+ string: finished bead  19 energy=       -113.758911
+
+ string: running bead                    20
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000020.movecs
+  output vectors  = ./h2co_zts_par_dat_000020.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      87.5s
+
+
+ Starting SCF solution at      87.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.767686160520
+      One-electron energy =   -217.076129462522
+      Two-electron energy =     71.937688393203
+ Nuclear repulsion energy =     31.370754908799
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.005251   0.928487    0.000000  -0.017122  -0.044598
+   2 h       0.000000  -1.946903  -1.876438   -0.000000   0.020235  -0.007119
+   3 c      -0.000000   0.013383  -1.349335    0.000000   0.004816   0.025325
+   4 o      -0.000000   0.234312   1.094960    0.000000  -0.007929   0.026392
+
+ string: finished bead  20 energy=       -113.767686
+
+ string: running bead                    21
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000021.movecs
+  output vectors  = ./h2co_zts_par_dat_000021.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      87.5s
+
+
+ Starting SCF solution at      87.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.774574679979
+      One-electron energy =   -217.004255461862
+      Two-electron energy =     71.909515747740
+ Nuclear repulsion energy =     31.320165034143
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.008562   1.054792    0.000000  -0.011725  -0.034375
+   2 h       0.000000  -1.947328  -1.875463    0.000000   0.015530  -0.005343
+   3 c      -0.000000   0.034084  -1.391644    0.000000   0.003219   0.019675
+   4 o      -0.000000   0.229782   1.052423   -0.000000  -0.007024   0.020042
+
+ string: finished bead  21 energy=       -113.774575
+
+ string: running bead                    22
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000022.movecs
+  output vectors  = ./h2co_zts_par_dat_000022.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      87.5s
+
+
+ Starting SCF solution at      87.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.779497561798
+      One-electron energy =   -216.902183155688
+      Two-electron energy =     71.868108843096
+ Nuclear repulsion energy =     31.254576750794
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.997248   1.184413   -0.000000  -0.006735  -0.023512
+   2 h       0.000000  -1.947612  -1.874876    0.000000   0.010710  -0.003317
+   3 c      -0.000000   0.054358  -1.432766    0.000000   0.001934   0.013608
+   4 o      -0.000000   0.223054   1.012376    0.000000  -0.005909   0.013221
+
+ string: finished bead  22 energy=       -113.779498
+
+ string: running bead                    23
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000023.movecs
+  output vectors  = ./h2co_zts_par_dat_000023.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      87.5s
+
+
+ Starting SCF solution at      87.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.782488077167
+      One-electron energy =   -216.757235809943
+      Two-electron energy =     71.807467142865
+ Nuclear repulsion energy =     31.167280589911
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.974890   1.316084   -0.000000  -0.002716  -0.012058
+   2 h      -0.000000  -1.947686  -1.874698    0.000000   0.005712  -0.001329
+   3 c      -0.000000   0.074904  -1.473406    0.000000   0.000858   0.007002
+   4 o       0.000000   0.219101   0.974513   -0.000000  -0.003854   0.006385
+
+ string: finished bead  23 energy=       -113.782488
+
+ string: reducing stepsize=   5.0000000000000010E-002
+ string: sum0,sum0_old=  0.21117840952617045       0.21100834291363468                         1 F   5.0000000000000010E-002                    1
+ string: s=g
+ string: running bead                     2
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = ./h2co_zts_par_dat_000002.movecs
+  output vectors  = ./h2co_zts_par_dat_000002.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      90.5s
+
+
+ Starting SCF solution at      90.5s
+
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -113.864764706407
+      One-electron energy =   -218.212505408158
+      Two-electron energy =     72.592131357947
+ Nuclear repulsion energy =     31.755609343804
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.835537  -1.883962    0.000000   0.008124   0.011921
+   2 h      -0.000000  -1.789220  -2.025280    0.000000  -0.015134  -0.001598
+   3 c      -0.000000   0.001920  -0.933999   -0.000000  -0.000099  -0.007531
+   4 o      -0.000000   0.000077   1.306389   -0.000000   0.007109  -0.002792
+
+ string: finished bead   2 energy=       -113.864765
+ string: running bead                     3
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000003.movecs
+  output vectors  = ./h2co_zts_par_dat_000003.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      90.5s
+
+
+ Starting SCF solution at      90.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.860491422243
+      One-electron energy =   -218.266745975402
+      Two-electron energy =     72.635296657925
+ Nuclear repulsion energy =     31.770957895235
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.903767  -1.753864    0.000000   0.014709   0.023367
+   2 h      -0.000000  -1.845439  -1.987059    0.000000  -0.027726   0.000100
+   3 c      -0.000000   0.002036  -0.933948   -0.000000   0.000893  -0.011862
+   4 o      -0.000000   0.000149   1.304316   -0.000000   0.012124  -0.011605
+
+ string: finished bead   3 energy=       -113.860491
+
+ string: running bead                     4
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000004.movecs
+  output vectors  = ./h2co_zts_par_dat_000004.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      90.5s
+
+
+ Starting SCF solution at      90.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.853836487170
+      One-electron energy =   -218.374356697710
+      Two-electron energy =     72.706209543245
+ Nuclear repulsion energy =     31.814310667296
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.959821  -1.614447    0.000000   0.017739   0.036375
+   2 h      -0.000000  -1.891058  -1.940181   -0.000000  -0.035984   0.003982
+   3 c       0.000000   0.002052  -0.934150   -0.000000   0.000552  -0.019212
+   4 o      -0.000000   0.000108   1.303106   -0.000000   0.017693  -0.021145
+
+ string: finished bead   4 energy=       -113.853836
+
+ string: running bead                     5
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000005.movecs
+  output vectors  = ./h2co_zts_par_dat_000005.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      90.5s
+
+
+ Starting SCF solution at      90.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.844527745380
+      One-electron energy =   -218.478260565437
+      Two-electron energy =     72.777485303455
+ Nuclear repulsion energy =     31.856247516601
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.007344  -1.452980    0.000000   0.016495   0.051627
+   2 h      -0.000000  -1.919244  -1.905058   -0.000000  -0.041081   0.007857
+   3 c       0.000000   0.003713  -0.937114   -0.000000  -0.000944  -0.030516
+   4 o       0.000000  -0.000014   1.302772    0.000000   0.025531  -0.028967
+
+ string: finished bead   5 energy=       -113.844528
+
+ string: running bead                     6
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000006.movecs
+  output vectors  = ./h2co_zts_par_dat_000006.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      90.5s
+
+
+ Starting SCF solution at      90.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.832010830713
+      One-electron energy =   -218.556769297601
+      Two-electron energy =     72.837499943523
+ Nuclear repulsion energy =     31.887258523364
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.045355  -1.270616   -0.000000   0.011250   0.068257
+   2 h      -0.000000  -1.934127  -1.887731   -0.000000  -0.044677   0.010457
+   3 c       0.000000   0.008010  -0.943300    0.000000  -0.002434  -0.043040
+   4 o       0.000000  -0.000131   1.302342    0.000000   0.035861  -0.035674
+
+ string: finished bead   6 energy=       -113.832011
+
+ string: running bead                     7
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000007.movecs
+  output vectors  = ./h2co_zts_par_dat_000007.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      90.6s
+
+
+ Starting SCF solution at      90.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.815956735375
+      One-electron energy =   -218.590472138890
+      Two-electron energy =     72.875432744788
+ Nuclear repulsion energy =     31.899082658728
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.073666  -1.071913    0.000000   0.003221   0.084640
+   2 h      -0.000000  -1.937208  -1.885510   -0.000000  -0.046971   0.011818
+   3 c       0.000000   0.015812  -0.952560   -0.000000  -0.004291  -0.055132
+   4 o       0.000000  -0.000054   1.302054    0.000000   0.048041  -0.041326
+
+ string: finished bead   7 energy=       -113.815957
+
+ string: running bead                     8
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000008.movecs
+  output vectors  = ./h2co_zts_par_dat_000008.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      90.5s
+
+
+ Starting SCF solution at      90.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.796654217919
+      One-electron energy =   -218.562893038822
+      Two-electron energy =     72.881075304416
+ Nuclear repulsion energy =     31.885163516487
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.082271  -0.872213   -0.000000  -0.005840   0.098825
+   2 h      -0.000000  -1.940539  -1.886608    0.000000  -0.047363   0.012560
+   3 c      -0.000000   0.018376  -0.965380   -0.000000  -0.007255  -0.065938
+   4 o       0.000000   0.000339   1.302154    0.000000   0.060458  -0.045447
+
+ string: finished bead   8 energy=       -113.796654
+
+ string: running bead                     9
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000009.movecs
+  output vectors  = ./h2co_zts_par_dat_000009.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      90.5s
+
+
+ Starting SCF solution at      90.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.775052910213
+      One-electron energy =   -218.459294064287
+      Two-electron energy =     72.844250036485
+ Nuclear repulsion energy =     31.839991117589
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.076385  -0.675014   -0.000000  -0.014011   0.108515
+   2 h       0.000000  -1.940964  -1.887102   -0.000000  -0.045588   0.012692
+   3 c      -0.000000   0.018456  -0.978640    0.000000  -0.011300  -0.073932
+   4 o       0.000000   0.003835   1.306025   -0.000000   0.070898  -0.047275
+
+ string: finished bead   9 energy=       -113.775053
+
+ string: running bead                    10
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000010.movecs
+  output vectors  = ./h2co_zts_par_dat_000010.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      90.5s
+
+
+ Starting SCF solution at      90.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.752135179789
+      One-electron energy =   -218.276386084059
+      Two-electron energy =     72.760349646624
+ Nuclear repulsion energy =     31.763901257646
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.057935  -0.484626   -0.000000  -0.019094   0.110751
+   2 h      -0.000000  -1.941411  -1.887591    0.000000  -0.041272   0.012144
+   3 c      -0.000000   0.013766  -0.995083    0.000000  -0.015839  -0.076716
+   4 o       0.000000   0.010262   1.310845   -0.000000   0.076205  -0.046179
+
+ string: finished bead  10 energy=       -113.752135
+
+ string: running bead                    11
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000011.movecs
+  output vectors  = ./h2co_zts_par_dat_000011.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      90.5s
+
+
+ Starting SCF solution at      90.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.729947096762
+      One-electron energy =   -218.032566585960
+      Two-electron energy =     72.634491027545
+ Nuclear repulsion energy =     31.668128461653
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.032165  -0.304191    0.000000  -0.018904   0.100845
+   2 h       0.000000  -1.941703  -1.887878   -0.000000  -0.033961   0.010672
+   3 c      -0.000000   0.005176  -1.015573    0.000000  -0.018714  -0.070269
+   4 o       0.000000   0.021512   1.314489   -0.000000   0.071579  -0.041248
+
+ string: finished bead  11 energy=       -113.729947
+
+ string: running bead                    12
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000012.movecs
+  output vectors  = ./h2co_zts_par_dat_000012.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      90.5s
+
+
+ Starting SCF solution at      90.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.711858165010
+      One-electron energy =   -217.761828079329
+      Two-electron energy =     72.479444593865
+ Nuclear repulsion energy =     31.570525320453
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.010008  -0.154374    0.000000  -0.012222   0.074074
+   2 h      -0.000000  -1.942280  -1.888077   -0.000000  -0.023460   0.007999
+   3 c      -0.000000  -0.003222  -1.048402    0.000000  -0.016609  -0.051024
+   4 o       0.000000   0.051601   1.306568    0.000000   0.052291  -0.031049
+
+ string: finished bead  12 energy=       -113.711858
+
+ string: running bead                    13
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000013.movecs
+  output vectors  = ./h2co_zts_par_dat_000013.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      90.5s
+
+
+ Starting SCF solution at      90.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.701340270010
+      One-electron energy =   -217.500798655088
+      Two-electron energy =     72.312038667428
+ Nuclear repulsion energy =     31.487419717649
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.993315  -0.027435    0.000000  -0.001723   0.030781
+   2 h      -0.000000  -1.942581  -1.888080    0.000000  -0.010440   0.003901
+   3 c      -0.000000  -0.011560  -1.089304   -0.000000  -0.007244  -0.020536
+   4 o       0.000000   0.095023   1.289308   -0.000000   0.019407  -0.014146
+
+ string: finished bead  13 energy=       -113.701340
+
+ string: running bead                    14
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000014.movecs
+  output vectors  = ./h2co_zts_par_dat_000014.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      90.5s
+
+
+ Starting SCF solution at      90.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.700331378122
+      One-electron energy =   -217.298394394133
+      Two-electron energy =     72.161945621887
+ Nuclear repulsion energy =     31.436117394124
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.981500   0.086445   -0.000000   0.006474  -0.017978
+   2 h       0.000000  -1.942721  -1.888060   -0.000000   0.003441  -0.000876
+   3 c      -0.000000  -0.020240  -1.134588    0.000000   0.006113   0.011828
+   4 o       0.000000   0.145575   1.264410    0.000000  -0.016027   0.007026
+
+ string: finished bead  14 energy=       -113.700331
+
+ string: running bead                    15
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000015.movecs
+  output vectors  = ./h2co_zts_par_dat_000015.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      90.5s
+
+
+ Starting SCF solution at      90.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.707883603139
+      One-electron energy =   -217.189798905640
+      Two-electron energy =     72.058992840583
+ Nuclear repulsion energy =     31.422922461918
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.974234   0.205429    0.000000   0.007511  -0.055421
+   2 h      -0.000000  -1.943110  -1.887789    0.000000   0.015270  -0.005143
+   3 c      -0.000000  -0.027643  -1.176863   -0.000000   0.016553   0.034923
+   4 o       0.000000   0.192474   1.237795    0.000000  -0.039334   0.025640
+
+ string: finished bead  15 energy=       -113.707884
+
+ string: running bead                    16
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000016.movecs
+  output vectors  = ./h2co_zts_par_dat_000016.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      90.5s
+
+
+ Starting SCF solution at      90.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.720788342770
+      One-electron energy =   -217.160089399901
+      Two-electron energy =     72.005274766767
+ Nuclear repulsion energy =     31.434026290363
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.968787   0.342091    0.000000  -0.000272  -0.072610
+   2 h       0.000000  -1.943374  -1.887618   -0.000000   0.023711  -0.007988
+   3 c      -0.000000  -0.032206  -1.214235    0.000000   0.019480   0.044104
+   4 o       0.000000   0.226957   1.213161   -0.000000  -0.042918   0.036494
+
+ string: finished bead  16 energy=       -113.720788
+
+ string: running bead                    17
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000017.movecs
+  output vectors  = ./h2co_zts_par_dat_000017.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      90.5s
+
+
+ Starting SCF solution at      90.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.735230404117
+      One-electron energy =   -217.163461598081
+      Two-electron energy =     71.983262784577
+ Nuclear repulsion energy =     31.444968409388
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.967610   0.502338    0.000000  -0.012778  -0.071775
+   2 h       0.000000  -1.943548  -1.887249    0.000000   0.027699  -0.009348
+   3 c       0.000000  -0.031089  -1.245091   -0.000000   0.015846   0.042650
+   4 o      -0.000000   0.241060   1.192342    0.000000  -0.030768   0.038472
+
+ string: finished bead  17 energy=       -113.735230
+
+ string: running bead                    18
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000018.movecs
+  output vectors  = ./h2co_zts_par_dat_000018.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      90.5s
+
+
+ Starting SCF solution at      90.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.748197546965
+      One-electron energy =   -217.154990354092
+      Two-electron energy =     71.970637670304
+ Nuclear repulsion energy =     31.436155136823
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.975627   0.665168   -0.000000  -0.020948  -0.063285
+   2 h      -0.000000  -1.944240  -1.882663    0.000000   0.027283  -0.009473
+   3 c       0.000000  -0.021813  -1.271764    0.000000   0.010687   0.036988
+   4 o       0.000000   0.240120   1.171308   -0.000000  -0.017022   0.035769
+
+ string: finished bead  18 energy=       -113.748198
+
+ string: running bead                    19
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000019.movecs
+  output vectors  = ./h2co_zts_par_dat_000019.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      90.6s
+
+
+ Starting SCF solution at      90.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.758938452793
+      One-electron energy =   -217.125889707176
+      Two-electron energy =     71.957123601038
+ Nuclear repulsion energy =     31.409827653345
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.991070   0.803525    0.000000  -0.021293  -0.054058
+   2 h       0.000000  -1.945016  -1.879976   -0.000000   0.024382  -0.008560
+   3 c      -0.000000  -0.005487  -1.308313    0.000000   0.007038   0.030977
+   4 o       0.000000   0.236707   1.136358   -0.000000  -0.010127   0.031641
+
+ string: finished bead  19 energy=       -113.758938
+
+ string: running bead                    20
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000020.movecs
+  output vectors  = ./h2co_zts_par_dat_000020.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      90.5s
+
+
+ Starting SCF solution at      90.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.767693510144
+      One-electron energy =   -217.078954236172
+      Two-electron energy =     71.938995626135
+ Nuclear repulsion energy =     31.372265099893
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.004369   0.930486    0.000000  -0.017171  -0.044611
+   2 h       0.000000  -1.945742  -1.876664   -0.000000   0.020266  -0.007056
+   3 c      -0.000000   0.014235  -1.348780    0.000000   0.004819   0.025343
+   4 o      -0.000000   0.233429   1.095583    0.000000  -0.007915   0.026325
+
+ string: finished bead  20 energy=       -113.767694
+
+ string: running bead                    21
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000021.movecs
+  output vectors  = ./h2co_zts_par_dat_000021.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      90.5s
+
+
+ Starting SCF solution at      90.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.774576462953
+      One-electron energy =   -217.006821630588
+      Two-electron energy =     71.910706972230
+ Nuclear repulsion energy =     31.321538195405
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.008375   1.055728   -0.000000  -0.011772  -0.034390
+   2 h       0.000000  -1.946155  -1.875722    0.000000   0.015562  -0.005293
+   3 c      -0.000000   0.035068  -1.391526   -0.000000   0.003224   0.019696
+   4 o      -0.000000   0.229691   1.052546    0.000000  -0.007013   0.019987
+
+ string: finished bead  21 energy=       -113.774576
+
+ string: running bead                    22
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000022.movecs
+  output vectors  = ./h2co_zts_par_dat_000022.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      90.5s
+
+
+ Starting SCF solution at      90.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.779495647538
+      One-electron energy =   -216.904394987414
+      Two-electron energy =     71.869134664294
+ Nuclear repulsion energy =     31.255764675582
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.996274   1.186174   -0.000000  -0.006768  -0.023534
+   2 h       0.000000  -1.946352  -1.875382    0.000000   0.010746  -0.003275
+   3 c      -0.000000   0.055281  -1.432225    0.000000   0.001927   0.013629
+   4 o      -0.000000   0.222270   1.012967    0.000000  -0.005906   0.013180
+
+ string: finished bead  22 energy=       -113.779496
+
+ string: running bead                    23
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000023.movecs
+  output vectors  = ./h2co_zts_par_dat_000023.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      90.5s
+
+
+ Starting SCF solution at      90.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.782488226323
+      One-electron energy =   -216.758464117638
+      Two-electron energy =     71.808048367339
+ Nuclear repulsion energy =     31.167927523977
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.975357   1.316455   -0.000000  -0.002727  -0.012064
+   2 h      -0.000000  -1.946613  -1.874762    0.000000   0.005737  -0.001305
+   3 c      -0.000000   0.075878  -1.473349    0.000000   0.000850   0.007011
+   4 o       0.000000   0.219651   0.974554   -0.000000  -0.003860   0.006358
+
+ string: finished bead  23 energy=       -113.782488
+
+ string: sum0,sum0_old=  0.21092360243458411       0.21100834291363468                         2 T   5.0000000000000010E-002                    1
+ string: gmax,grms,xrms,xmax=  0.11075134699457245        2.7062402324341577E-002   1.5718461324440308E-003   1.0743458512494308E-002
+@zts    22   0.001572   0.010743   -113.8663312   -113.7013403   -113.7835161   -113.7003314   -113.7776686     93.5
+ string: Path Energy #                   22
+ string:                     1  -113.86633121957185     
+ string:                     2  -113.86476470640721     
+ string:                     3  -113.86049142224320     
+ string:                     4  -113.85383648716963     
+ string:                     5  -113.84452774538045     
+ string:                     6  -113.83201083071332     
+ string:                     7  -113.81595673537507     
+ string:                     8  -113.79665421791888     
+ string:                     9  -113.77505291021262     
+ string:                    10  -113.75213517978905     
+ string:                    11  -113.72994709676195     
+ string:                    12  -113.71185816501017     
+ string:                    13  -113.70134027001036     
+ string:                    14  -113.70033137812207     
+ string:                    15  -113.70788360313855     
+ string:                    16  -113.72078834277046     
+ string:                    17  -113.73523040411661     
+ string:                    18  -113.74819754696540     
+ string:                    19  -113.75893845279313     
+ string:                    20  -113.76769351014411     
+ string:                    21  -113.77457646295318     
+ string:                    22  -113.77949564753770     
+ string:                    23  -113.78248822632284     
+ string:                    24  -113.78351608545202     
+ string: iteration #                   23
+ string: Fixed Point step
+ string: <g|s>=   2.5910905039252297E-002
+ string: <s|s>=   6.9253841153586935     
+ string: running bead                     2
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = ./h2co_zts_par_dat_000002.movecs
+  output vectors  = ./h2co_zts_par_dat_000002.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      93.6s
+
+
+ Starting SCF solution at      93.6s
+
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -113.864696877100
+      One-electron energy =   -218.195439903750
+      Two-electron energy =     72.582765844065
+ Nuclear repulsion energy =     31.747977182585
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.834273  -1.883042    0.000000   0.008142   0.011875
+   2 h       0.000000  -1.791744  -2.037631    0.000000  -0.016726  -0.003646
+   3 c      -0.000000   0.000144  -0.933073   -0.000000   0.000737  -0.005005
+   4 o      -0.000000   0.000105   1.306344   -0.000000   0.007847  -0.003224
+
+ string: finished bead   2 energy=       -113.864697
+ string: running bead                     3
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000003.movecs
+  output vectors  = ./h2co_zts_par_dat_000003.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      93.5s
+
+
+ Starting SCF solution at      93.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.860201629686
+      One-electron energy =   -218.172327374813
+      Two-electron energy =     72.588735482246
+ Nuclear repulsion energy =     31.723390262881
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.904411  -1.753033   -0.000000   0.015280   0.023067
+   2 h       0.000000  -1.854247  -2.006163    0.000000  -0.031288  -0.003380
+   3 c      -0.000000   0.000438  -0.933243   -0.000000   0.002989  -0.010277
+   4 o      -0.000000  -0.000044   1.306020   -0.000000   0.013019  -0.009410
+
+ string: finished bead   3 energy=       -113.860202
+
+ string: running bead                     4
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000004.movecs
+  output vectors  = ./h2co_zts_par_dat_000004.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      93.6s
+
+
+ Starting SCF solution at      93.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.853568399079
+      One-electron energy =   -218.223190151124
+      Two-electron energy =     72.632587473145
+ Nuclear repulsion energy =     31.737034278900
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.961608  -1.622736    0.000000   0.019511   0.034988
+   2 h      -0.000000  -1.907194  -1.953760    0.000000  -0.040450   0.000704
+   3 c      -0.000000   0.000907  -0.934174   -0.000000   0.003316  -0.018890
+   4 o      -0.000000  -0.000217   1.305604    0.000000   0.017623  -0.016803
+
+ string: finished bead   4 energy=       -113.853568
+
+ string: running bead                     5
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000005.movecs
+  output vectors  = ./h2co_zts_par_dat_000005.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      93.5s
+
+
+ Starting SCF solution at      93.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.844687045160
+      One-electron energy =   -218.325260527220
+      Two-electron energy =     72.702972177954
+ Nuclear repulsion energy =     31.777601304107
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.009098  -1.473679    0.000000   0.019682   0.049036
+   2 h      -0.000000  -1.940642  -1.905887   -0.000000  -0.045266   0.005785
+   3 c       0.000000   0.001868  -0.936971   -0.000000   0.001525  -0.030228
+   4 o       0.000000  -0.000043   1.305092   -0.000000   0.024058  -0.024593
+
+ string: finished bead   5 energy=       -113.844687
+
+ string: running bead                     6
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000006.movecs
+  output vectors  = ./h2co_zts_par_dat_000006.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      93.6s
+
+
+ Starting SCF solution at      93.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.832858708342
+      One-electron energy =   -218.438892514395
+      Two-electron energy =     72.779734870193
+ Nuclear repulsion energy =     31.826298935860
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.047525  -1.302432    0.000000   0.015169   0.065126
+   2 h      -0.000000  -1.956852  -1.880315   -0.000000  -0.048198   0.009574
+   3 c       0.000000   0.006105  -0.944832    0.000000  -0.000215  -0.042145
+   4 o       0.000000   0.000437   1.301512    0.000000   0.033244  -0.032555
+
+ string: finished bead   6 energy=       -113.832859
+
+ string: running bead                     7
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000007.movecs
+  output vectors  = ./h2co_zts_par_dat_000007.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      93.6s
+
+
+ Starting SCF solution at      93.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.817289049906
+      One-electron energy =   -218.483782403862
+      Two-electron energy =     72.823434913247
+ Nuclear repulsion energy =     31.843058440709
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.077476  -1.105853    0.000000   0.007337   0.081760
+   2 h      -0.000000  -1.960791  -1.875990   -0.000000  -0.050471   0.011240
+   3 c       0.000000   0.013914  -0.954454   -0.000000  -0.001935  -0.054605
+   4 o       0.000000   0.000759   1.300422    0.000000   0.045069  -0.038395
+
+ string: finished bead   7 energy=       -113.817289
+
+ string: running bead                     8
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000008.movecs
+  output vectors  = ./h2co_zts_par_dat_000008.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      93.6s
+
+
+ Starting SCF solution at      93.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.798260344821
+      One-electron energy =   -218.494069460901
+      Two-electron energy =     72.847876712158
+ Nuclear repulsion energy =     31.847932403922
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.087935  -0.902471   -0.000000  -0.002042   0.096722
+   2 h       0.000000  -1.962363  -1.875433    0.000000  -0.050625   0.012305
+   3 c      -0.000000   0.016879  -0.966029   -0.000000  -0.005025  -0.065083
+   4 o       0.000000   0.000929   1.300363    0.000000   0.057693  -0.043943
+
+ string: finished bead   8 energy=       -113.798260
+
+ string: running bead                     9
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000009.movecs
+  output vectors  = ./h2co_zts_par_dat_000009.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      93.5s
+
+
+ Starting SCF solution at      93.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.777004409731
+      One-electron energy =   -218.396879334760
+      Two-electron energy =     72.815005775978
+ Nuclear repulsion energy =     31.804869149050
+
+        Time for solution =      1.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.080384  -0.710420   -0.000000  -0.010971   0.107240
+   2 h      -0.000000  -1.964599  -1.876731   -0.000000  -0.048857   0.012565
+   3 c      -0.000000   0.015384  -0.982377    0.000000  -0.008605  -0.074262
+   4 o       0.000000   0.006003   1.301442   -0.000000   0.068433  -0.045543
+
+ string: finished bead   9 energy=       -113.777004
+
+ string: running bead                    10
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000010.movecs
+  output vectors  = ./h2co_zts_par_dat_000010.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      93.6s
+
+
+ Starting SCF solution at      93.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.754385033419
+      One-electron energy =   -218.258378059207
+      Two-electron energy =     72.753268657483
+ Nuclear repulsion energy =     31.750724368304
+
+        Time for solution =      1.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.065197  -0.538694   -0.000000  -0.015682   0.110954
+   2 h       0.000000  -1.965252  -1.876572    0.000000  -0.043419   0.012672
+   3 c      -0.000000   0.008776  -1.007130    0.000000  -0.015585  -0.077066
+   4 o       0.000000   0.024128   1.296316   -0.000000   0.074686  -0.046560
+
+ string: finished bead  10 energy=       -113.754385
+
+ string: running bead                    11
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000011.movecs
+  output vectors  = ./h2co_zts_par_dat_000011.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      93.6s
+
+
+ Starting SCF solution at      93.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.733114760931
+      One-electron energy =   -217.997262205960
+      Two-electron energy =     72.621490090341
+ Nuclear repulsion energy =     31.642657354689
+
+        Time for solution =      1.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.055349  -0.402390    0.000000  -0.015963   0.103546
+   2 h      -0.000000  -1.966010  -1.876506   -0.000000  -0.037151   0.011312
+   3 c      -0.000000   0.008865  -1.042932    0.000000  -0.018409  -0.073511
+   4 o      -0.000000   0.065591   1.284615   -0.000000   0.071524  -0.041347
+
+ string: finished bead  11 energy=       -113.733115
+
+ string: running bead                    12
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000012.movecs
+  output vectors  = ./h2co_zts_par_dat_000012.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      93.6s
+
+
+ Starting SCF solution at      93.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.714172986394
+      One-electron energy =   -217.755813347408
+      Two-electron energy =     72.483154951873
+ Nuclear repulsion energy =     31.558485409142
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.038009  -0.258703   -0.000000  -0.010549   0.079762
+   2 h      -0.000000  -1.966627  -1.876435   -0.000000  -0.026678   0.008954
+   3 c      -0.000000  -0.000286  -1.079318   -0.000000  -0.017678  -0.055589
+   4 o       0.000000   0.099843   1.271056    0.000000   0.054904  -0.033127
+
+ string: finished bead  12 energy=       -113.714173
+
+ string: running bead                    13
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000013.movecs
+  output vectors  = ./h2co_zts_par_dat_000013.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      93.5s
+
+
+ Starting SCF solution at      93.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.702071265712
+      One-electron energy =   -217.503043465963
+      Two-electron energy =     72.321030743614
+ Nuclear repulsion energy =     31.479941456636
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.016261  -0.108300    0.000000  -0.000735   0.037080
+   2 h       0.000000  -1.966864  -1.876348    0.000000  -0.013400   0.004753
+   3 c      -0.000000  -0.013982  -1.112695   -0.000000  -0.008662  -0.024982
+   4 o       0.000000   0.128455   1.260590    0.000000   0.022797  -0.016850
+
+ string: finished bead  13 energy=       -113.702071
+
+ string: running bead                    14
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000014.movecs
+  output vectors  = ./h2co_zts_par_dat_000014.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      93.6s
+
+
+ Starting SCF solution at      93.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.700053816295
+      One-electron energy =   -217.301829552303
+      Two-electron energy =     72.169255956046
+ Nuclear repulsion energy =     31.432519779962
+
+        Time for solution =      2.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.987024   0.045629   -0.000000   0.007555  -0.014551
+   2 h      -0.000000  -1.966930  -1.876326   -0.000000   0.001662  -0.000277
+   3 c      -0.000000  -0.031988  -1.144309    0.000000   0.005672   0.009620
+   4 o       0.000000   0.151988   1.250718    0.000000  -0.014889   0.005208
+
+ string: finished bead  14 energy=       -113.700054
+
+ string: running bead                    15
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000015.movecs
+  output vectors  = ./h2co_zts_par_dat_000015.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      93.6s
+
+
+ Starting SCF solution at      93.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.707203547801
+      One-electron energy =   -217.193575495339
+      Two-electron energy =     72.065178451421
+ Nuclear repulsion energy =     31.421193496117
+
+        Time for solution =      1.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.978554   0.164664    0.000000   0.008646  -0.053625
+   2 h       0.000000  -1.967330  -1.876145    0.000000   0.013945  -0.004784
+   3 c       0.000000  -0.041095  -1.186773    0.000000   0.016939   0.033889
+   4 o      -0.000000   0.198657   1.223609   -0.000000  -0.039530   0.024520
+
+ string: finished bead  15 energy=       -113.707204
+
+ string: running bead                    16
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000016.movecs
+  output vectors  = ./h2co_zts_par_dat_000016.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      93.6s
+
+
+ Starting SCF solution at      93.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.720200126512
+      One-electron energy =   -217.170996852131
+      Two-electron energy =     72.012243921040
+ Nuclear repulsion energy =     31.438552804578
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.966503   0.308148   -0.000000   0.000117  -0.072396
+   2 h       0.000000  -1.967625  -1.876061   -0.000000   0.023217  -0.007783
+   3 c       0.000000  -0.048894  -1.222319    0.000000   0.020361   0.043987
+   4 o       0.000000   0.229266   1.201489    0.000000  -0.043694   0.036192
+
+ string: finished bead  16 energy=       -113.720200
+
+ string: running bead                    17
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000017.movecs
+  output vectors  = ./h2co_zts_par_dat_000017.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      93.6s
+
+
+ Starting SCF solution at      93.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.734572562005
+      One-electron energy =   -217.179740729061
+      Two-electron energy =     71.991671571276
+ Nuclear repulsion energy =     31.453496595780
+
+        Time for solution =      1.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.967033   0.461786   -0.000000  -0.013063  -0.072014
+   2 h      -0.000000  -1.967542  -1.876084   -0.000000   0.027788  -0.009235
+   3 c       0.000000  -0.048614  -1.255729   -0.000000   0.016651   0.042771
+   4 o       0.000000   0.247603   1.177960    0.000000  -0.031376   0.038479
+
+ string: finished bead  17 energy=       -113.734573
+
+ string: running bead                    18
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000018.movecs
+  output vectors  = ./h2co_zts_par_dat_000018.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      93.5s
+
+
+ Starting SCF solution at      93.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.747482222474
+      One-electron energy =   -217.191114613510
+      Two-electron energy =     71.987450013062
+ Nuclear repulsion energy =     31.456182377974
+
+        Time for solution =      1.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.973944   0.620406   -0.000000  -0.022337  -0.063652
+   2 h      -0.000000  -1.968094  -1.872225   -0.000000   0.027807  -0.009144
+   3 c       0.000000  -0.040174  -1.285053    0.000000   0.011560   0.037381
+   4 o       0.000000   0.246182   1.154269    0.000000  -0.017030   0.035416
+
+ string: finished bead  18 energy=       -113.747482
+
+ string: running bead                    19
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000019.movecs
+  output vectors  = ./h2co_zts_par_dat_000019.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      93.6s
+
+
+ Starting SCF solution at      93.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.758133749852
+      One-electron energy =   -217.180299745638
+      Two-electron energy =     71.982097018060
+ Nuclear repulsion energy =     31.440068977726
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.984001   0.756818    0.000000  -0.023290  -0.054859
+   2 h       0.000000  -1.968563  -1.871283    0.000000   0.025433  -0.007657
+   3 c      -0.000000  -0.025304  -1.324378    0.000000   0.008021   0.031315
+   4 o      -0.000000   0.235941   1.117326   -0.000000  -0.010164   0.031201
+
+ string: finished bead  19 energy=       -113.758134
+
+ string: running bead                    20
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000020.movecs
+  output vectors  = ./h2co_zts_par_dat_000020.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      93.6s
+
+
+ Starting SCF solution at      93.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.767083109211
+      One-electron energy =   -217.100544158921
+      Two-electron energy =     71.948932600015
+ Nuclear repulsion energy =     31.384528449694
+
+        Time for solution =      1.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.998248   0.885251   -0.000000  -0.017649  -0.045744
+   2 h       0.000000  -1.969281  -1.869883   -0.000000   0.021036  -0.006021
+   3 c      -0.000000  -0.005542  -1.366397   -0.000000   0.006112   0.024926
+   4 o       0.000000   0.229048   1.076897    0.000000  -0.009499   0.026839
+
+ string: finished bead  20 energy=       -113.767083
+
+ string: running bead                    21
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000021.movecs
+  output vectors  = ./h2co_zts_par_dat_000021.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      93.6s
+
+
+ Starting SCF solution at      93.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.774131613311
+      One-electron energy =   -217.059721222268
+      Two-electron energy =     71.934826415757
+ Nuclear repulsion energy =     31.350763193200
+
+        Time for solution =      1.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.997897   1.016582   -0.000000  -0.013610  -0.035501
+   2 h       0.000000  -1.969832  -1.868830    0.000000   0.016643  -0.004225
+   3 c      -0.000000   0.013194  -1.406265   -0.000000   0.004039   0.019850
+   4 o       0.000000   0.221267   1.035958    0.000000  -0.007072   0.019876
+
+ string: finished bead  21 energy=       -113.774132
+
+ string: running bead                    22
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000022.movecs
+  output vectors  = ./h2co_zts_par_dat_000022.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      93.5s
+
+
+ Starting SCF solution at      93.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.779270935522
+      One-electron energy =   -216.951466160814
+      Two-electron energy =     71.890731282872
+ Nuclear repulsion energy =     31.281463942420
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.990992   1.147455    0.000000  -0.008166  -0.024449
+   2 h       0.000000  -1.970224  -1.868207    0.000000   0.011775  -0.002370
+   3 c       0.000000   0.033133  -1.447652    0.000000   0.002359   0.013766
+   4 o      -0.000000   0.216821   0.995561   -0.000000  -0.005967   0.013053
+
+ string: finished bead  22 energy=       -113.779271
+
+ string: running bead                    23
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000023.movecs
+  output vectors  = ./h2co_zts_par_dat_000023.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      93.6s
+
+
+ Starting SCF solution at      93.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.782423184047
+      One-electron energy =   -216.789205285537
+      Two-electron energy =     71.822266587991
+ Nuclear repulsion energy =     31.184515513499
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.975819   1.287519   -0.000000  -0.003446  -0.012587
+   2 h      -0.000000  -1.976261  -1.853771    0.000000   0.006471  -0.000752
+   3 c      -0.000000   0.048888  -1.477879   -0.000000   0.000951   0.007114
+   4 o       0.000000   0.216948   0.967871    0.000000  -0.003976   0.006225
+
+ string: finished bead  23 energy=       -113.782423
+
+ string: sum0,sum0_old=  0.21312854269009177       0.21092360243458411                         1 F   2.5000000000000005E-002                    2
+ string: s=g
+ string: running bead                     2
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = ./h2co_zts_par_dat_000002.movecs
+  output vectors  = ./h2co_zts_par_dat_000002.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      97.3s
+
+
+ Starting SCF solution at      97.3s
+
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -113.864765956935
+      One-electron energy =   -218.214508664476
+      Two-electron energy =     72.593135240477
+ Nuclear repulsion energy =     31.756607467064
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.834512  -1.884395    0.000000   0.008142   0.011919
+   2 h      -0.000000  -1.790234  -2.024320    0.000000  -0.015079  -0.001538
+   3 c      -0.000000   0.001146  -0.933875   -0.000000  -0.000162  -0.007515
+   4 o      -0.000000   0.000000   1.306459   -0.000000   0.007099  -0.002867
+
+ string: finished bead   2 energy=       -113.864766
+ string: running bead                     3
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000003.movecs
+  output vectors  = ./h2co_zts_par_dat_000003.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      97.3s
+
+
+ Starting SCF solution at      97.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.860496083696
+      One-electron energy =   -218.269515549046
+      Two-electron energy =     72.636692945690
+ Nuclear repulsion energy =     31.772326519661
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.902791  -1.754387    0.000000   0.014726   0.023374
+   2 h      -0.000000  -1.846211  -1.986248    0.000000  -0.027601   0.000207
+   3 c      -0.000000   0.001208  -0.934087   -0.000000   0.000760  -0.011907
+   4 o      -0.000000  -0.000057   1.304147   -0.000000   0.012115  -0.011675
+
+ string: finished bead   3 energy=       -113.860496
+
+ string: running bead                     4
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000004.movecs
+  output vectors  = ./h2co_zts_par_dat_000004.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      97.3s
+
+
+ Starting SCF solution at      97.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.853842958572
+      One-electron energy =   -218.377618272694
+      Two-electron energy =     72.707831304810
+ Nuclear repulsion energy =     31.815944009311
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.959080  -1.614719    0.000000   0.017728   0.036403
+   2 h      -0.000000  -1.891348  -1.939618    0.000000  -0.035830   0.004086
+   3 c       0.000000   0.001425  -0.934299   -0.000000   0.000401  -0.019274
+   4 o      -0.000000  -0.000022   1.302936   -0.000000   0.017701  -0.021215
+
+ string: finished bead   4 energy=       -113.853843
+
+ string: running bead                     5
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000005.movecs
+  output vectors  = ./h2co_zts_par_dat_000005.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      97.3s
+
+
+ Starting SCF solution at      97.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.844524832666
+      One-electron energy =   -218.482084183802
+      Two-electron energy =     72.779353777135
+ Nuclear repulsion energy =     31.858205574001
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.006232  -1.453215    0.000000   0.016445   0.051683
+   2 h      -0.000000  -1.919861  -1.904579   -0.000000  -0.040948   0.007930
+   3 c       0.000000   0.002809  -0.937244   -0.000000  -0.001061  -0.030537
+   4 o       0.000000  -0.000239   1.302595    0.000000   0.025564  -0.029076
+
+ string: finished bead   5 energy=       -113.844525
+
+ string: running bead                     6
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000006.movecs
+  output vectors  = ./h2co_zts_par_dat_000006.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      97.3s
+
+
+ Starting SCF solution at      97.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.832000172069
+      One-electron energy =   -218.560464239624
+      Two-electron energy =     72.839277804831
+ Nuclear repulsion energy =     31.889186262723
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.044168  -1.270675   -0.000000   0.011185   0.068318
+   2 h      -0.000000  -1.934841  -1.887202   -0.000000  -0.044569   0.010500
+   3 c       0.000000   0.007051  -0.943216    0.000000  -0.002525  -0.043020
+   4 o       0.000000  -0.000333   1.302368    0.000000   0.035910  -0.035798
+
+ string: finished bead   6 energy=       -113.832000
+
+ string: running bead                     7
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000007.movecs
+  output vectors  = ./h2co_zts_par_dat_000007.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      97.3s
+
+
+ Starting SCF solution at      97.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.815933169189
+      One-electron energy =   -218.594484833209
+      Two-electron energy =     72.877338265720
+ Nuclear repulsion energy =     31.901213398300
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.072869  -1.071733    0.000000   0.003145   0.084704
+   2 h      -0.000000  -1.937492  -1.885287   -0.000000  -0.046874   0.011843
+   3 c       0.000000   0.015189  -0.952493   -0.000000  -0.004376  -0.055067
+   4 o       0.000000  -0.000153   1.302038    0.000000   0.048106  -0.041480
+
+ string: finished bead   7 energy=       -113.815933
+
+ string: running bead                     8
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000008.movecs
+  output vectors  = ./h2co_zts_par_dat_000008.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      97.3s
+
+
+ Starting SCF solution at      97.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.796621794487
+      One-electron energy =   -218.565751495521
+      Two-electron energy =     72.882437332728
+ Nuclear repulsion energy =     31.886692368305
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.081844  -0.871764   -0.000000  -0.005921   0.098876
+   2 h      -0.000000  -1.940384  -1.886576    0.000000  -0.047275   0.012574
+   3 c      -0.000000   0.018120  -0.965278   -0.000000  -0.007327  -0.065901
+   4 o       0.000000   0.000348   1.302224    0.000000   0.060523  -0.045549
+
+ string: finished bead   8 energy=       -113.796622
+
+ string: running bead                     9
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000009.movecs
+  output vectors  = ./h2co_zts_par_dat_000009.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      97.3s
+
+
+ Starting SCF solution at      97.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.775086671417
+      One-electron energy =   -218.462409074077
+      Two-electron energy =     72.845678758792
+ Nuclear repulsion energy =     31.841643643868
+
+        Time for solution =      1.4s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.075216  -0.674655   -0.000000  -0.014050   0.108528
+   2 h       0.000000  -1.941615  -1.886694   -0.000000  -0.045512   0.012700
+   3 c      -0.000000   0.017388  -0.978021    0.000000  -0.011369  -0.073849
+   4 o       0.000000   0.002907   1.306540   -0.000000   0.070931  -0.047379
+
+ string: finished bead   9 energy=       -113.775087
+
+ string: running bead                    10
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000010.movecs
+  output vectors  = ./h2co_zts_par_dat_000010.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      97.3s
+
+
+ Starting SCF solution at      97.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.752219372198
+      One-electron energy =   -218.278575619495
+      Two-electron energy =     72.761361583548
+ Nuclear repulsion energy =     31.764994663748
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.056069  -0.481662   -0.000000  -0.019218   0.110754
+   2 h      -0.000000  -1.941889  -1.887134    0.000000  -0.041252   0.012118
+   3 c      -0.000000   0.012370  -0.992940    0.000000  -0.015791  -0.076704
+   4 o       0.000000   0.007154   1.312886   -0.000000   0.076261  -0.046167
+
+ string: finished bead  10 energy=       -113.752219
+
+ string: running bead                    11
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000011.movecs
+  output vectors  = ./h2co_zts_par_dat_000011.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      97.3s
+
+
+ Starting SCF solution at      97.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.729988674524
+      One-electron energy =   -218.035285042053
+      Two-electron energy =     72.635773800844
+ Nuclear repulsion energy =     31.669522566685
+
+        Time for solution =      1.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.030603  -0.301844   -0.000000  -0.019005   0.100875
+   2 h       0.000000  -1.942143  -1.887383   -0.000000  -0.033935   0.010660
+   3 c      -0.000000   0.004058  -1.013873    0.000000  -0.018711  -0.070233
+   4 o       0.000000   0.019221   1.316079    0.000000   0.071651  -0.041302
+
+ string: finished bead  11 energy=       -113.729989
+
+ string: running bead                    12
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000012.movecs
+  output vectors  = ./h2co_zts_par_dat_000012.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      97.3s
+
+
+ Starting SCF solution at      97.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.711893626343
+      One-electron energy =   -217.763652373002
+      Two-electron energy =     72.480346735614
+ Nuclear repulsion energy =     31.571412011046
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.009146  -0.152728    0.000000  -0.012305   0.074149
+   2 h      -0.000000  -1.942399  -1.887322   -0.000000  -0.023454   0.008000
+   3 c      -0.000000  -0.003732  -1.046903    0.000000  -0.016623  -0.051055
+   4 o       0.000000   0.050376   1.308005   -0.000000   0.052381  -0.031093
+
+ string: finished bead  12 energy=       -113.711894
+
+ string: running bead                    13
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000013.movecs
+  output vectors  = ./h2co_zts_par_dat_000013.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      97.3s
+
+
+ Starting SCF solution at      97.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.701353373577
+      One-electron energy =   -217.501935354304
+      Two-electron energy =     72.312630342607
+ Nuclear repulsion energy =     31.487951638120
+
+        Time for solution =      1.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.992458  -0.025621    0.000000  -0.001796   0.030868
+   2 h      -0.000000  -1.942659  -1.887210    0.000000  -0.010438   0.003906
+   3 c      -0.000000  -0.011986  -1.087709   -0.000000  -0.007271  -0.020592
+   4 o       0.000000   0.093863   1.290897   -0.000000   0.019505  -0.014182
+
+ string: finished bead  13 energy=       -113.701353
+
+ string: running bead                    14
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000014.movecs
+  output vectors  = ./h2co_zts_par_dat_000014.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      97.3s
+
+
+ Starting SCF solution at      97.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.700320830079
+      One-electron energy =   -217.299199322861
+      Two-electron energy =     72.162455226251
+ Nuclear repulsion energy =     31.436423266531
+
+        Time for solution =      2.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.980798   0.087671   -0.000000   0.006422  -0.017844
+   2 h       0.000000  -1.942979  -1.887066   -0.000000   0.003424  -0.000866
+   3 c      -0.000000  -0.020679  -1.133108    0.000000   0.006059   0.011743
+   4 o       0.000000   0.144712   1.265873    0.000000  -0.015905   0.006967
+
+ string: finished bead  14 energy=       -113.700321
+
+ string: running bead                    15
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000015.movecs
+  output vectors  = ./h2co_zts_par_dat_000015.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      97.3s
+
+
+ Starting SCF solution at      97.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.707867656932
+      One-electron energy =   -217.189934252999
+      Two-electron energy =     72.059095930280
+ Nuclear repulsion energy =     31.422970665787
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.974528   0.205471    0.000000   0.007475  -0.055383
+   2 h      -0.000000  -1.943063  -1.886895    0.000000   0.015278  -0.005144
+   3 c      -0.000000  -0.027549  -1.176186   -0.000000   0.016525   0.034889
+   4 o       0.000000   0.193023   1.238433    0.000000  -0.039278   0.025638
+
+ string: finished bead  15 energy=       -113.707868
+
+ string: running bead                    16
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000016.movecs
+  output vectors  = ./h2co_zts_par_dat_000016.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      97.3s
+
+
+ Starting SCF solution at      97.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.720750515957
+      One-electron energy =   -217.159732008819
+      Two-electron energy =     72.005193433006
+ Nuclear repulsion energy =     31.433788059856
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.969486   0.341545    0.000000  -0.000257  -0.072591
+   2 h       0.000000  -1.943362  -1.886648   -0.000000   0.023701  -0.007994
+   3 c      -0.000000  -0.032027  -1.213693    0.000000   0.019475   0.044081
+   4 o       0.000000   0.227839   1.213608   -0.000000  -0.042919   0.036503
+
+ string: finished bead  16 energy=       -113.720751
+
+ string: running bead                    17
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000017.movecs
+  output vectors  = ./h2co_zts_par_dat_000017.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      97.3s
+
+
+ Starting SCF solution at      97.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.735223890634
+      One-electron energy =   -217.162500186838
+      Two-electron energy =     71.982842697322
+ Nuclear repulsion energy =     31.444433598882
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.968056   0.502542    0.000000  -0.012736  -0.071781
+   2 h       0.000000  -1.943677  -1.886234    0.000000   0.027692  -0.009358
+   3 c       0.000000  -0.031092  -1.244398   -0.000000   0.015850   0.042635
+   4 o      -0.000000   0.241545   1.193000    0.000000  -0.030805   0.038504
+
+ string: finished bead  17 energy=       -113.735224
+
+ string: running bead                    18
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000018.movecs
+  output vectors  = ./h2co_zts_par_dat_000018.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      97.3s
+
+
+ Starting SCF solution at      97.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.748200938236
+      One-electron energy =   -217.153191480587
+      Two-electron energy =     71.969830402138
+ Nuclear repulsion energy =     31.435160140213
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.975274   0.664757   -0.000000  -0.020843  -0.063298
+   2 h      -0.000000  -1.944210  -1.884029    0.000000   0.027274  -0.009476
+   3 c       0.000000  -0.021904  -1.272643    0.000000   0.010672   0.036964
+   4 o       0.000000   0.239502   1.170536   -0.000000  -0.017103   0.035810
+
+ string: finished bead  18 energy=       -113.748201
+
+ string: running bead                    19
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000019.movecs
+  output vectors  = ./h2co_zts_par_dat_000019.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      97.3s
+
+
+ Starting SCF solution at      97.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.758944663866
+      One-electron energy =   -217.123861510873
+      Two-electron energy =     71.956202651874
+ Nuclear repulsion energy =     31.408714195133
+
+        Time for solution =      1.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.989816   0.804742   -0.000000  -0.021180  -0.054065
+   2 h       0.000000  -1.945146  -1.880959   -0.000000   0.024367  -0.008571
+   3 c      -0.000000  -0.005888  -1.308163    0.000000   0.007011   0.030959
+   4 o       0.000000   0.235154   1.136676    0.000000  -0.010198   0.031676
+
+ string: finished bead  19 energy=       -113.758945
+
+ string: running bead                    20
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000020.movecs
+  output vectors  = ./h2co_zts_par_dat_000020.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      97.3s
+
+
+ Starting SCF solution at      97.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.767708579209
+      One-electron energy =   -217.077834850504
+      Two-electron energy =     71.938486707212
+ Nuclear repulsion energy =     31.371639564083
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.001999   0.932506    0.000000  -0.017105  -0.044594
+   2 h       0.000000  -1.946183  -1.878057   -0.000000   0.020251  -0.007069
+   3 c      -0.000000   0.013416  -1.348532    0.000000   0.004775   0.025341
+   4 o      -0.000000   0.230886   1.096001   -0.000000  -0.007920   0.026322
+
+ string: finished bead  20 energy=       -113.767709
+
+ string: running bead                    21
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000021.movecs
+  output vectors  = ./h2co_zts_par_dat_000021.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      97.3s
+
+
+ Starting SCF solution at      97.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.774585999324
+      One-electron energy =   -217.005039184277
+      Two-electron energy =     71.909896518265
+ Nuclear repulsion energy =     31.320556666688
+
+        Time for solution =      1.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.006686   1.056685    0.000000  -0.011691  -0.034369
+   2 h       0.000000  -1.946835  -1.876768    0.000000   0.015539  -0.005310
+   3 c       0.000000   0.034228  -1.391617    0.000000   0.003204   0.019678
+   4 o      -0.000000   0.227909   1.052571   -0.000000  -0.007052   0.020000
+
+ string: finished bead  21 energy=       -113.774586
+
+ string: running bead                    22
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000022.movecs
+  output vectors  = ./h2co_zts_par_dat_000022.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      97.3s
+
+
+ Starting SCF solution at      97.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.779504960810
+      One-electron energy =   -216.902731363349
+      Two-electron energy =     71.868385320861
+ Nuclear repulsion energy =     31.254841081678
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.997191   1.183803   -0.000000  -0.006722  -0.023495
+   2 h       0.000000  -1.947182  -1.876128    0.000000   0.010713  -0.003298
+   3 c      -0.000000   0.054757  -1.433948   -0.000000   0.001933   0.013607
+   4 o      -0.000000   0.223040   1.011191    0.000000  -0.005924   0.013187
+
+ string: finished bead  22 energy=       -113.779505
+
+ string: running bead                    23
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000023.movecs
+  output vectors  = ./h2co_zts_par_dat_000023.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at      97.3s
+
+
+ Starting SCF solution at      97.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.782490041776
+      One-electron energy =   -216.757488989091
+      Two-electron energy =     71.807598881264
+ Nuclear repulsion energy =     31.167400066051
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.975824   1.314449   -0.000000  -0.002711  -0.012047
+   2 h      -0.000000  -1.947700  -1.875159    0.000000   0.005715  -0.001320
+   3 c      -0.000000   0.075026  -1.474613    0.000000   0.000859   0.007000
+   4 o       0.000000   0.219946   0.973248   -0.000000  -0.003863   0.006367
+
+ string: finished bead  23 energy=       -113.782490
+
+ string: sum0,sum0_old=  0.21098530503258178       0.21092360243458411                         2 F   1.2500000000000002E-002                    2
+ string: gmax,grms,xrms,xmax=  0.11075382568945535        2.7066360388801152E-002   1.1732050239179872E-003   1.0441473143107931E-002
+ string: switching to damped Verlet, stepsize=   5.0000000000000010E-002
+@zts    23   0.001173   0.010441   -113.8663312   -113.7013534   -113.7835161   -113.7003208   -113.7776738    100.8
+ string: Path Energy #                   23
+ string:                     1  -113.86633121957185     
+ string:                     2  -113.86476595693514     
+ string:                     3  -113.86049608369555     
+ string:                     4  -113.85384295857243     
+ string:                     5  -113.84452483266648     
+ string:                     6  -113.83200017206946     
+ string:                     7  -113.81593316918861     
+ string:                     8  -113.79662179448719     
+ string:                     9  -113.77508667141669     
+ string:                    10  -113.75221937219847     
+ string:                    11  -113.72998867452375     
+ string:                    12  -113.71189362634286     
+ string:                    13  -113.70135337357652     
+ string:                    14  -113.70032083007897     
+ string:                    15  -113.70786765693246     
+ string:                    16  -113.72075051595732     
+ string:                    17  -113.73522389063407     
+ string:                    18  -113.74820093823615     
+ string:                    19  -113.75894466386586     
+ string:                    20  -113.76770857920903     
+ string:                    21  -113.77458599932402     
+ string:                    22  -113.77950496080962     
+ string:                    23  -113.78249004177650     
+ string:                    24  -113.78351608545202     
+ string: iteration #                   24
+ string: Damped Verlet step, stepsize=   5.0000000000000010E-002
+ string: running bead                     2
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = ./h2co_zts_par_dat_000002.movecs
+  output vectors  = ./h2co_zts_par_dat_000002.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     100.8s
+
+
+ Starting SCF solution at     100.8s
+
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -113.864762415773
+      One-electron energy =   -218.214604522213
+      Two-electron energy =     72.593205222795
+ Nuclear repulsion energy =     31.756636883645
+
+        Time for solution =      0.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.834595  -1.884236    0.000000   0.008150   0.011937
+   2 h      -0.000000  -1.790302  -2.024274    0.000000  -0.015097  -0.001536
+   3 c      -0.000000   0.001146  -0.933876   -0.000000  -0.000157  -0.007525
+   4 o      -0.000000   0.000000   1.306456   -0.000000   0.007104  -0.002876
+
+ string: finished bead   2 energy=       -113.864762
+ string: running bead                     3
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000003.movecs
+  output vectors  = ./h2co_zts_par_dat_000003.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     100.8s
+
+
+ Starting SCF solution at     100.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.860491747431
+      One-electron energy =   -218.269619389917
+      Two-electron energy =     72.636758728883
+ Nuclear repulsion energy =     31.772368913603
+
+        Time for solution =      0.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.902836  -1.754274    0.000000   0.014729   0.023388
+   2 h      -0.000000  -1.846248  -1.986210    0.000000  -0.027609   0.000211
+   3 c      -0.000000   0.001208  -0.934087   -0.000000   0.000761  -0.011918
+   4 o      -0.000000  -0.000057   1.304146   -0.000000   0.012119  -0.011681
+
+ string: finished bead   3 energy=       -113.860492
+
+ string: running bead                     4
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000004.movecs
+  output vectors  = ./h2co_zts_par_dat_000004.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     100.8s
+
+
+ Starting SCF solution at     100.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.853836855753
+      One-electron energy =   -218.377716142864
+      Two-electron energy =     72.707895048932
+ Nuclear repulsion energy =     31.815984238179
+
+        Time for solution =      0.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.959116  -1.614595    0.000000   0.017726   0.036419
+   2 h      -0.000000  -1.891370  -1.939591   -0.000000  -0.035834   0.004089
+   3 c       0.000000   0.001426  -0.934301   -0.000000   0.000402  -0.019291
+   4 o      -0.000000  -0.000022   1.302936   -0.000000   0.017706  -0.021217
+
+ string: finished bead   4 energy=       -113.853837
+
+ string: running bead                     5
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000005.movecs
+  output vectors  = ./h2co_zts_par_dat_000005.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     100.8s
+
+
+ Starting SCF solution at     100.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.844520966558
+      One-electron energy =   -218.482122380022
+      Two-electron energy =     72.779380810502
+ Nuclear repulsion energy =     31.858220602962
+
+        Time for solution =      0.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.006245  -1.453150    0.000000   0.016443   0.051691
+   2 h      -0.000000  -1.919866  -1.904573   -0.000000  -0.040949   0.007931
+   3 c       0.000000   0.002810  -0.937246   -0.000000  -0.001060  -0.030546
+   4 o       0.000000  -0.000239   1.302595    0.000000   0.025567  -0.029076
+
+ string: finished bead   5 energy=       -113.844521
+
+ string: running bead                     6
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000006.movecs
+  output vectors  = ./h2co_zts_par_dat_000006.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     100.8s
+
+
+ Starting SCF solution at     100.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.831992772174
+      One-electron energy =   -218.560502239774
+      Two-electron energy =     72.839310208824
+ Nuclear repulsion energy =     31.889199258775
+
+        Time for solution =      0.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.044183  -1.270573   -0.000000   0.011179   0.068331
+   2 h      -0.000000  -1.934843  -1.887201   -0.000000  -0.044570   0.010501
+   3 c       0.000000   0.007055  -0.943221    0.000000  -0.002524  -0.043035
+   4 o       0.000000  -0.000333   1.302368    0.000000   0.035915  -0.035797
+
+ string: finished bead   6 energy=       -113.831993
+
+ string: running bead                     7
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000007.movecs
+  output vectors  = ./h2co_zts_par_dat_000007.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     100.8s
+
+
+ Starting SCF solution at     100.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.815924017156
+      One-electron energy =   -218.594493681300
+      Two-electron energy =     72.877357413053
+ Nuclear repulsion energy =     31.901212251090
+
+        Time for solution =      0.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.072873  -1.071630    0.000000   0.003139   0.084716
+   2 h      -0.000000  -1.937494  -1.885287   -0.000000  -0.046874   0.011844
+   3 c       0.000000   0.015190  -0.952499   -0.000000  -0.004377  -0.055083
+   4 o       0.000000  -0.000153   1.302038    0.000000   0.048113  -0.041478
+
+ string: finished bead   7 energy=       -113.815924
+
+ string: running bead                     8
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000008.movecs
+  output vectors  = ./h2co_zts_par_dat_000008.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     100.8s
+
+
+ Starting SCF solution at     100.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.796605813597
+      One-electron energy =   -218.565708540938
+      Two-electron energy =     72.882437800388
+ Nuclear repulsion energy =     31.886664926953
+
+        Time for solution =      0.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.081449  -0.871610   -0.000000  -0.005931   0.098893
+   2 h      -0.000000  -1.940774  -1.886576    0.000000  -0.047274   0.012575
+   3 c      -0.000000   0.017729  -0.965288   -0.000000  -0.007331  -0.065925
+   4 o       0.000000  -0.000039   1.302228    0.000000   0.060536  -0.045543
+
+ string: finished bead   8 energy=       -113.796606
+
+ string: running bead                     9
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000009.movecs
+  output vectors  = ./h2co_zts_par_dat_000009.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     100.8s
+
+
+ Starting SCF solution at     100.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.774944298539
+      One-electron energy =   -218.461388079397
+      Two-electron energy =     72.845240199021
+ Nuclear repulsion energy =     31.841203581837
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.075876  -0.673428   -0.000000  -0.014102   0.108570
+   2 h       0.000000  -1.940835  -1.886697   -0.000000  -0.045489   0.012699
+   3 c      -0.000000   0.018137  -0.978116    0.000000  -0.011395  -0.073896
+   4 o       0.000000   0.003715   1.306581   -0.000000   0.070986  -0.047373
+
+ string: finished bead   9 energy=       -113.774944
+
+ string: running bead                    10
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000010.movecs
+  output vectors  = ./h2co_zts_par_dat_000010.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     100.8s
+
+
+ Starting SCF solution at     100.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.752162538046
+      One-electron energy =   -218.278015581766
+      Two-electron energy =     72.761085240136
+ Nuclear repulsion energy =     31.764767803584
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.056787  -0.481216   -0.000000  -0.019226   0.110747
+   2 h      -0.000000  -1.941109  -1.887135    0.000000  -0.041237   0.012116
+   3 c      -0.000000   0.013131  -0.992992    0.000000  -0.015802  -0.076703
+   4 o       0.000000   0.007966   1.312894   -0.000000   0.076265  -0.046159
+
+ string: finished bead  10 energy=       -113.752163
+
+ string: running bead                    11
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000011.movecs
+  output vectors  = ./h2co_zts_par_dat_000011.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     100.8s
+
+
+ Starting SCF solution at     100.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.729936502952
+      One-electron energy =   -218.034616108475
+      Two-electron energy =     72.635405488105
+ Nuclear repulsion energy =     31.669274117419
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.031330  -0.301464    0.000000  -0.018996   0.100830
+   2 h       0.000000  -1.941363  -1.887383   -0.000000  -0.033911   0.010656
+   3 c      -0.000000   0.004819  -1.013957    0.000000  -0.018715  -0.070201
+   4 o       0.000000   0.020082   1.316059    0.000000   0.071622  -0.041285
+
+ string: finished bead  11 energy=       -113.729937
+
+ string: running bead                    12
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000012.movecs
+  output vectors  = ./h2co_zts_par_dat_000012.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     100.8s
+
+
+ Starting SCF solution at     100.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.711859338909
+      One-electron energy =   -217.763054560208
+      Two-electron energy =     72.479981792360
+ Nuclear repulsion energy =     31.571213428939
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.009888  -0.152431    0.000000  -0.012283   0.074066
+   2 h      -0.000000  -1.941618  -1.887322   -0.000000  -0.023425   0.007992
+   3 c      -0.000000  -0.002970  -1.046999    0.000000  -0.016611  -0.050994
+   4 o       0.000000   0.051259   1.307965   -0.000000   0.052319  -0.031063
+
+ string: finished bead  12 energy=       -113.711859
+
+ string: running bead                    13
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000013.movecs
+  output vectors  = ./h2co_zts_par_dat_000013.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     100.8s
+
+
+ Starting SCF solution at     100.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.701335891355
+      One-electron energy =   -217.501310747480
+      Two-electron energy =     72.312185325560
+ Nuclear repulsion energy =     31.487789530565
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.993204  -0.025282    0.000000  -0.001764   0.030724
+   2 h      -0.000000  -1.941879  -1.887209    0.000000  -0.010396   0.003892
+   3 c      -0.000000  -0.011231  -1.087845   -0.000000  -0.007236  -0.020490
+   4 o       0.000000   0.094797   1.290822   -0.000000   0.019396  -0.014127
+
+ string: finished bead  13 energy=       -113.701336
+
+ string: running bead                    14
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000014.movecs
+  output vectors  = ./h2co_zts_par_dat_000014.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     100.8s
+
+
+ Starting SCF solution at     100.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.700329255290
+      One-electron energy =   -217.298889091576
+      Two-electron energy =     72.162176503886
+ Nuclear repulsion energy =     31.436383332399
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.981565   0.087942   -0.000000   0.006436  -0.017948
+   2 h       0.000000  -1.942198  -1.887066   -0.000000   0.003454  -0.000877
+   3 c      -0.000000  -0.019914  -1.133208    0.000000   0.006089   0.011814
+   4 o       0.000000   0.145605   1.265810    0.000000  -0.015979   0.007012
+
+ string: finished bead  14 energy=       -113.700329
+
+ string: running bead                    15
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000015.movecs
+  output vectors  = ./h2co_zts_par_dat_000015.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     100.8s
+
+
+ Starting SCF solution at     100.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.707875211415
+      One-electron energy =   -217.189901503582
+      Two-electron energy =     72.059050468551
+ Nuclear repulsion energy =     31.422975823616
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.975306   0.205565    0.000000   0.007474  -0.055401
+   2 h      -0.000000  -1.942282  -1.886895    0.000000   0.015284  -0.005147
+   3 c      -0.000000  -0.026771  -1.176212   -0.000000   0.016530   0.034900
+   4 o       0.000000   0.193828   1.238416    0.000000  -0.039288   0.025648
+
+ string: finished bead  15 energy=       -113.707875
+
+ string: running bead                    16
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000016.movecs
+  output vectors  = ./h2co_zts_par_dat_000016.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     100.8s
+
+
+ Starting SCF solution at     100.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.720753788998
+      One-electron energy =   -217.159716187219
+      Two-electron energy =     72.005171019721
+ Nuclear repulsion energy =     31.433791378499
+
+        Time for solution =      0.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.970267   0.341581    0.000000  -0.000261  -0.072584
+   2 h       0.000000  -1.942581  -1.886648   -0.000000   0.023702  -0.007993
+   3 c      -0.000000  -0.031245  -1.213700   -0.000000   0.019470   0.044077
+   4 o       0.000000   0.228624   1.213603   -0.000000  -0.042911   0.036500
+
+ string: finished bead  16 energy=       -113.720754
+
+ string: running bead                    17
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000017.movecs
+  output vectors  = ./h2co_zts_par_dat_000017.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     100.8s
+
+
+ Starting SCF solution at     100.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.735226665194
+      One-electron energy =   -217.162491541720
+      Two-electron energy =     71.982830212060
+ Nuclear repulsion energy =     31.444434664466
+
+        Time for solution =      0.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.968839   0.502575    0.000000  -0.012739  -0.071775
+   2 h       0.000000  -1.942896  -1.886234    0.000000   0.027691  -0.009357
+   3 c       0.000000  -0.030308  -1.244404   -0.000000   0.015847   0.042632
+   4 o      -0.000000   0.242326   1.192995    0.000000  -0.030800   0.038500
+
+ string: finished bead  17 energy=       -113.735227
+
+ string: running bead                    18
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000018.movecs
+  output vectors  = ./h2co_zts_par_dat_000018.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     100.8s
+
+
+ Starting SCF solution at     100.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.748208313359
+      One-electron energy =   -217.153173051508
+      Two-electron energy =     71.969809420852
+ Nuclear repulsion energy =     31.435155317296
+
+        Time for solution =      0.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.976064   0.664261   -0.000000  -0.020846  -0.063282
+   2 h      -0.000000  -1.943429  -1.884614    0.000000   0.027271  -0.009475
+   3 c       0.000000  -0.021113  -1.273252    0.000000   0.010668   0.036958
+   4 o       0.000000   0.240280   1.169928   -0.000000  -0.017094   0.035798
+
+ string: finished bead  18 energy=       -113.748208
+
+ string: running bead                    19
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000019.movecs
+  output vectors  = ./h2co_zts_par_dat_000019.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     100.8s
+
+
+ Starting SCF solution at     100.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.758950612346
+      One-electron energy =   -217.123847904198
+      Two-electron energy =     71.956193900771
+ Nuclear repulsion energy =     31.408703391082
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.989352   0.805207   -0.000000  -0.021149  -0.054071
+   2 h       0.000000  -1.944043  -1.882878   -0.000000   0.024370  -0.008555
+   3 c      -0.000000  -0.005110  -1.308972    0.000000   0.006992   0.030960
+   4 o       0.000000   0.234485   1.136007    0.000000  -0.010213   0.031667
+
+ string: finished bead  19 energy=       -113.758951
+
+ string: running bead                    20
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000020.movecs
+  output vectors  = ./h2co_zts_par_dat_000020.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     100.8s
+
+
+ Starting SCF solution at     100.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.767710858239
+      One-electron energy =   -217.077828474897
+      Two-electron energy =     71.938487298694
+ Nuclear repulsion energy =     31.371630317963
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.000503   0.934106    0.000000  -0.017061  -0.044608
+   2 h       0.000000  -1.944934  -1.880347   -0.000000   0.020256  -0.007049
+   3 c      -0.000000   0.014153  -1.348922    0.000000   0.004750   0.025343
+   4 o      -0.000000   0.229229   1.095822    0.000000  -0.007945   0.026313
+
+ string: finished bead  20 energy=       -113.767711
+
+ string: running bead                    21
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000021.movecs
+  output vectors  = ./h2co_zts_par_dat_000021.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     100.8s
+
+
+ Starting SCF solution at     100.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.774583426797
+      One-electron energy =   -217.005089529723
+      Two-electron energy =     71.909918906907
+ Nuclear repulsion energy =     31.320587196019
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.005466   1.058589    0.000000  -0.011668  -0.034383
+   2 h       0.000000  -1.945758  -1.877899    0.000000   0.015545  -0.005298
+   3 c       0.000000   0.034915  -1.391180    0.000000   0.003189   0.019683
+   4 o      -0.000000   0.226696   1.053158   -0.000000  -0.007066   0.019998
+
+ string: finished bead  21 energy=       -113.774583
+
+ string: running bead                    22
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000022.movecs
+  output vectors  = ./h2co_zts_par_dat_000022.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     100.8s
+
+
+ Starting SCF solution at     100.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.779506851809
+      One-electron energy =   -216.902682763180
+      Two-electron energy =     71.868366904364
+ Nuclear repulsion energy =     31.254809007007
+
+        Time for solution =      0.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.997962   1.183475   -0.000000  -0.006722  -0.023485
+   2 h       0.000000  -1.946401  -1.876519    0.000000   0.010709  -0.003297
+   3 c      -0.000000   0.055548  -1.434358   -0.000000   0.001934   0.013602
+   4 o      -0.000000   0.223820   1.010782    0.000000  -0.005921   0.013179
+
+ string: finished bead  22 energy=       -113.779507
+
+ string: running bead                    23
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000023.movecs
+  output vectors  = ./h2co_zts_par_dat_000023.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     100.8s
+
+
+ Starting SCF solution at     100.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.782491468054
+      One-electron energy =   -216.757340796458
+      Two-electron energy =     71.807541046105
+ Nuclear repulsion energy =     31.167308282299
+
+        Time for solution =      0.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.976781   1.313768   -0.000000  -0.002712  -0.012032
+   2 h      -0.000000  -1.946725  -1.875938    0.000000   0.005709  -0.001318
+   3 c      -0.000000   0.076017  -1.475416    0.000000   0.000862   0.006992
+   4 o       0.000000   0.220924   0.972450   -0.000000  -0.003859   0.006359
+
+ string: finished bead  23 energy=       -113.782491
+
+ string: gmax,grms,xrms,xmax=  0.11074688946103328        2.7064754047505885E-002   7.0797321640482991E-004   7.2993208137959601E-003
+ string: switching to fixed  point, stepsize=   5.0000000000000010E-002
+@zts    24   0.000708   0.007299   -113.8663312   -113.7013359   -113.7835161   -113.7003293   -113.7776607    103.0
+ string: Path Energy #                   24
+ string:                     1  -113.86633121957185     
+ string:                     2  -113.86476241577259     
+ string:                     3  -113.86049174743131     
+ string:                     4  -113.85383685575346     
+ string:                     5  -113.84452096655792     
+ string:                     6  -113.83199277217430     
+ string:                     7  -113.81592401715604     
+ string:                     8  -113.79660581359721     
+ string:                     9  -113.77494429853924     
+ string:                    10  -113.75216253804581     
+ string:                    11  -113.72993650295173     
+ string:                    12  -113.71185933890928     
+ string:                    13  -113.70133589135511     
+ string:                    14  -113.70032925529007     
+ string:                    15  -113.70787521141463     
+ string:                    16  -113.72075378899841     
+ string:                    17  -113.73522666519409     
+ string:                    18  -113.74820831335943     
+ string:                    19  -113.75895061234567     
+ string:                    20  -113.76771085823950     
+ string:                    21  -113.77458342679709     
+ string:                    22  -113.77950685180937     
+ string:                    23  -113.78249146805395     
+ string:                    24  -113.78351608545202     
+ string: iteration #                   25
+ string: Fixed Point step
+ string: <g|s>=   8.7900109398238394E-003
+ string: <s|s>=   8.7900109398238394E-003
+ string: running bead                     2
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = ./h2co_zts_par_dat_000002.movecs
+  output vectors  = ./h2co_zts_par_dat_000002.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     103.1s
+
+
+ Starting SCF solution at     103.1s
+
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -113.864765127274
+      One-electron energy =   -218.220157315343
+      Two-electron energy =     72.595809385726
+ Nuclear repulsion energy =     31.759582802343
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.835168  -1.884101    0.000000   0.008166   0.011927
+   2 h      -0.000000  -1.789637  -2.024258    0.000000  -0.015029  -0.001471
+   3 c      -0.000000   0.001545  -0.933890   -0.000000  -0.000227  -0.007301
+   4 o      -0.000000   0.000033   1.306193   -0.000000   0.007090  -0.003155
+
+ string: finished bead   2 energy=       -113.864765
+ string: running bead                     3
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000003.movecs
+  output vectors  = ./h2co_zts_par_dat_000003.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     103.1s
+
+
+ Starting SCF solution at     103.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.860494959131
+      One-electron energy =   -218.272955484103
+      Two-electron energy =     72.638398742257
+ Nuclear repulsion energy =     31.774061782715
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.903485  -1.753379    0.000000   0.014724   0.023412
+   2 h      -0.000000  -1.845269  -1.985796    0.000000  -0.027460   0.000336
+   3 c      -0.000000   0.001565  -0.933886   -0.000000   0.000623  -0.011988
+   4 o      -0.000000  -0.000277   1.304320   -0.000000   0.012113  -0.011760
+
+ string: finished bead   3 energy=       -113.860495
+
+ string: running bead                     4
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000004.movecs
+  output vectors  = ./h2co_zts_par_dat_000004.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     103.1s
+
+
+ Starting SCF solution at     103.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.853832892277
+      One-electron energy =   -218.378824194755
+      Two-electron energy =     72.708543696184
+ Nuclear repulsion energy =     31.816447606294
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.959855  -1.612991    0.000000   0.017662   0.036493
+   2 h      -0.000000  -1.889947  -1.939649   -0.000000  -0.035654   0.004205
+   3 c       0.000000   0.001831  -0.934191   -0.000000   0.000253  -0.019578
+   4 o      -0.000000  -0.000515   1.303206   -0.000000   0.017739  -0.021120
+
+ string: finished bead   4 energy=       -113.853833
+
+ string: running bead                     5
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000005.movecs
+  output vectors  = ./h2co_zts_par_dat_000005.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     103.1s
+
+
+ Starting SCF solution at     103.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.844488938115
+      One-electron energy =   -218.484189936017
+      Two-electron energy =     72.780497103424
+ Nuclear repulsion energy =     31.859203894478
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.006798  -1.451265    0.000000   0.016315   0.051817
+   2 h      -0.000000  -1.918509  -1.904787   -0.000000  -0.040802   0.008001
+   3 c       0.000000   0.003237  -0.937103   -0.000000  -0.001163  -0.030776
+   4 o       0.000000  -0.000428   1.302860    0.000000   0.025650  -0.029042
+
+ string: finished bead   5 energy=       -113.844489
+
+ string: running bead                     6
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000006.movecs
+  output vectors  = ./h2co_zts_par_dat_000006.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     103.1s
+
+
+ Starting SCF solution at     103.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.831928430882
+      One-electron energy =   -218.564041919254
+      Two-electron energy =     72.841102140935
+ Nuclear repulsion energy =     31.891011347436
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.044940  -1.268262   -0.000000   0.010999   0.068477
+   2 h      -0.000000  -1.933059  -1.888262   -0.000000  -0.044459   0.010514
+   3 c       0.000000   0.007771  -0.943222    0.000000  -0.002589  -0.043116
+   4 o       0.000000  -0.000584   1.302390    0.000000   0.036049  -0.035875
+
+ string: finished bead   6 energy=       -113.831928
+
+ string: running bead                     7
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000007.movecs
+  output vectors  = ./h2co_zts_par_dat_000007.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     103.1s
+
+
+ Starting SCF solution at     103.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.815838156344
+      One-electron energy =   -218.598307933224
+      Two-electron energy =     72.879257398508
+ Nuclear repulsion energy =     31.903212378373
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.073338  -1.069167    0.000000   0.002942   0.084845
+   2 h      -0.000000  -1.935825  -1.886371   -0.000000  -0.046772   0.011838
+   3 c       0.000000   0.015791  -0.952367   -0.000000  -0.004432  -0.055088
+   4 o       0.000000  -0.000535   1.302160    0.000000   0.048262  -0.041594
+
+ string: finished bead   7 energy=       -113.815838
+
+ string: running bead                     8
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000008.movecs
+  output vectors  = ./h2co_zts_par_dat_000008.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     103.1s
+
+
+ Starting SCF solution at     103.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.796509557528
+      One-electron energy =   -218.568831808015
+      Two-electron energy =     72.883943199559
+ Nuclear repulsion energy =     31.888379050928
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.081402  -0.869648   -0.000000  -0.006110   0.098982
+   2 h      -0.000000  -1.939666  -1.887309    0.000000  -0.047173   0.012566
+   3 c      -0.000000   0.017979  -0.965145   -0.000000  -0.007383  -0.065900
+   4 o       0.000000  -0.000344   1.302379    0.000000   0.060666  -0.045648
+
+ string: finished bead   8 energy=       -113.796510
+
+ string: running bead                     9
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000009.movecs
+  output vectors  = ./h2co_zts_par_dat_000009.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     103.1s
+
+
+ Starting SCF solution at     103.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.774819027845
+      One-electron energy =   -218.462798041670
+      Two-electron energy =     72.845914170508
+ Nuclear repulsion energy =     31.842064843317
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.075461  -0.672435   -0.000000  -0.014242   0.108626
+   2 h       0.000000  -1.940253  -1.887850   -0.000000  -0.045386   0.012692
+   3 c      -0.000000   0.018055  -0.978745    0.000000  -0.011464  -0.073903
+   4 o       0.000000   0.003430   1.306043   -0.000000   0.071092  -0.047415
+
+ string: finished bead   9 energy=       -113.774819
+
+ string: running bead                    10
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000010.movecs
+  output vectors  = ./h2co_zts_par_dat_000010.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     103.1s
+
+
+ Starting SCF solution at     103.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.751892909442
+      One-electron energy =   -218.277138048464
+      Two-electron energy =     72.760585749506
+ Nuclear repulsion energy =     31.764659389516
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.057842  -0.484076   -0.000000  -0.019201   0.110741
+   2 h      -0.000000  -1.940702  -1.888112    0.000000  -0.041075   0.012152
+   3 c      -0.000000   0.014004  -0.996089    0.000000  -0.015991  -0.076652
+   4 o       0.000000   0.011651   1.310070   -0.000000   0.076266  -0.046241
+
+ string: finished bead  10 energy=       -113.751893
+
+ string: running bead                    11
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000011.movecs
+  output vectors  = ./h2co_zts_par_dat_000011.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     103.1s
+
+
+ Starting SCF solution at     103.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.729917185599
+      One-electron energy =   -218.035354144613
+      Two-electron energy =     72.635706845821
+ Nuclear repulsion energy =     31.669730113193
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.030665  -0.299597   -0.000000  -0.019081   0.100800
+   2 h       0.000000  -1.940637  -1.888317   -0.000000  -0.033846   0.010636
+   3 c      -0.000000   0.004692  -1.013561    0.000000  -0.018732  -0.070186
+   4 o       0.000000   0.018632   1.316489    0.000000   0.071659  -0.041250
+
+ string: finished bead  11 energy=       -113.729917
+
+ string: running bead                    12
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000012.movecs
+  output vectors  = ./h2co_zts_par_dat_000012.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     103.1s
+
+
+ Starting SCF solution at     103.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.711857813228
+      One-electron energy =   -217.763709393269
+      Two-electron energy =     72.480246540176
+ Nuclear repulsion energy =     31.571605039865
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.009376  -0.151176    0.000000  -0.012353   0.074043
+   2 h      -0.000000  -1.940861  -1.888310   -0.000000  -0.023375   0.007980
+   3 c      -0.000000  -0.002894  -1.046846    0.000000  -0.016619  -0.050988
+   4 o       0.000000   0.050173   1.308165   -0.000000   0.052347  -0.031035
+
+ string: finished bead  12 energy=       -113.711858
+
+ string: running bead                    13
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000013.movecs
+  output vectors  = ./h2co_zts_par_dat_000013.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     103.1s
+
+
+ Starting SCF solution at     103.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.701344710814
+      One-electron energy =   -217.502066578241
+      Two-electron energy =     72.312546584459
+ Nuclear repulsion energy =     31.488175282968
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.993105  -0.024947    0.000000  -0.001839   0.030769
+   2 h      -0.000000  -1.940998  -1.888177    0.000000  -0.010372   0.003891
+   3 c      -0.000000  -0.010801  -1.087976   -0.000000  -0.007260  -0.020529
+   4 o       0.000000   0.094424   1.290732   -0.000000   0.019471  -0.014131
+
+ string: finished bead  13 energy=       -113.701345
+
+ string: running bead                    14
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000014.movecs
+  output vectors  = ./h2co_zts_par_dat_000014.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     103.1s
+
+
+ Starting SCF solution at     103.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.700321830539
+      One-electron energy =   -217.299575163009
+      Two-electron energy =     72.162574778672
+ Nuclear repulsion energy =     31.436678553798
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.981562   0.087881   -0.000000   0.006375  -0.017851
+   2 h       0.000000  -1.941432  -1.887974   -0.000000   0.003453  -0.000874
+   3 c      -0.000000  -0.019461  -1.133376    0.000000   0.006041   0.011753
+   4 o       0.000000   0.145408   1.265669    0.000000  -0.015869   0.006973
+
+ string: finished bead  14 energy=       -113.700322
+
+ string: running bead                    15
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000015.movecs
+  output vectors  = ./h2co_zts_par_dat_000015.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     103.1s
+
+
+ Starting SCF solution at     103.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.707849521098
+      One-electron energy =   -217.189999480510
+      Two-electron energy =     72.059168494011
+ Nuclear repulsion energy =     31.422981465401
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.974991   0.205933    0.000000   0.007466  -0.055336
+   2 h      -0.000000  -1.941560  -1.887967    0.000000   0.015283  -0.005140
+   3 c      -0.000000  -0.026431  -1.176267   -0.000000   0.016479   0.034864
+   4 o       0.000000   0.193132   1.238449    0.000000  -0.039228   0.025612
+
+ string: finished bead  15 energy=       -113.707850
+
+ string: running bead                    16
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000016.movecs
+  output vectors  = ./h2co_zts_par_dat_000016.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     103.1s
+
+
+ Starting SCF solution at     103.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.720718151461
+      One-electron energy =   -217.159027041264
+      Two-electron energy =     72.004942542025
+ Nuclear repulsion energy =     31.433366347777
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.970598   0.341063    0.000000  -0.000207  -0.072575
+   2 h       0.000000  -1.941894  -1.887580   -0.000000   0.023689  -0.007994
+   3 c      -0.000000  -0.030699  -1.214118    0.000000   0.019455   0.044066
+   4 o       0.000000   0.228718   1.213227   -0.000000  -0.042936   0.036503
+
+ string: finished bead  16 energy=       -113.720718
+
+ string: running bead                    17
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000017.movecs
+  output vectors  = ./h2co_zts_par_dat_000017.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     103.1s
+
+
+ Starting SCF solution at     103.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.735208256028
+      One-electron energy =   -217.160817052982
+      Two-electron energy =     71.982114766185
+ Nuclear repulsion energy =     31.443494030769
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.968753   0.503066    0.000000  -0.012609  -0.071805
+   2 h       0.000000  -1.942250  -1.887087    0.000000   0.027672  -0.009355
+   3 c       0.000000  -0.029876  -1.244423   -0.000000   0.015843   0.042625
+   4 o      -0.000000   0.241801   1.193110    0.000000  -0.030906   0.038535
+
+ string: finished bead  17 energy=       -113.735208
+
+ string: running bead                    18
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000018.movecs
+  output vectors  = ./h2co_zts_par_dat_000018.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     103.1s
+
+
+ Starting SCF solution at     103.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.748180634232
+      One-electron energy =   -217.150842283425
+      Two-electron energy =     71.968795096617
+ Nuclear repulsion energy =     31.433866552577
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.977025   0.664284   -0.000000  -0.020694  -0.063335
+   2 h      -0.000000  -1.942517  -1.884609    0.000000   0.027249  -0.009491
+   3 c       0.000000  -0.020231  -1.272906    0.000000   0.010687   0.036953
+   4 o       0.000000   0.241018   1.170338   -0.000000  -0.017242   0.035873
+
+ string: finished bead  18 energy=       -113.748181
+
+ string: running bead                    19
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000019.movecs
+  output vectors  = ./h2co_zts_par_dat_000019.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     103.1s
+
+
+ Starting SCF solution at     103.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.758942322030
+      One-electron energy =   -217.121359714914
+      Two-electron energy =     71.955059294325
+ Nuclear repulsion energy =     31.407358098559
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.991569   0.803459    0.000000  -0.021073  -0.054071
+   2 h       0.000000  -1.943122  -1.883262   -0.000000   0.024336  -0.008603
+   3 c      -0.000000  -0.003967  -1.309755    0.000000   0.007001   0.030948
+   4 o       0.000000   0.236708   1.135183    0.000000  -0.010263   0.031726
+
+ string: finished bead  19 energy=       -113.758942
+
+ string: running bead                    20
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000020.movecs
+  output vectors  = ./h2co_zts_par_dat_000020.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     103.1s
+
+
+ Starting SCF solution at     103.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.767713000539
+      One-electron energy =   -217.075245476550
+      Two-electron energy =     71.937293610904
+ Nuclear repulsion energy =     31.370238865107
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.001709   0.933357    0.000000  -0.016984  -0.044596
+   2 h       0.000000  -1.943654  -1.881969   -0.000000   0.020224  -0.007092
+   3 c      -0.000000   0.015375  -1.349924    0.000000   0.004730   0.025329
+   4 o      -0.000000   0.230313   1.094904    0.000000  -0.007969   0.026359
+
+ string: finished bead  20 energy=       -113.767713
+
+ string: running bead                    21
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000021.movecs
+  output vectors  = ./h2co_zts_par_dat_000021.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     103.1s
+
+
+ Starting SCF solution at     103.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.774586487155
+      One-electron energy =   -217.002727770820
+      Two-electron energy =     71.908822511877
+ Nuclear repulsion energy =     31.319318771788
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.005723   1.058994    0.000000  -0.011598  -0.034369
+   2 h       0.000000  -1.944462  -1.879600    0.000000   0.015517  -0.005333
+   3 c      -0.000000   0.036019  -1.391695   -0.000000   0.003165   0.019666
+   4 o      -0.000000   0.226872   1.052785   -0.000000  -0.007084   0.020035
+
+ string: finished bead  21 energy=       -113.774586
+
+ string: running bead                    22
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000022.movecs
+  output vectors  = ./h2co_zts_par_dat_000022.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     103.1s
+
+
+ Starting SCF solution at     103.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.779510006499
+      One-electron energy =   -216.900641590302
+      Two-electron energy =     71.867417356899
+ Nuclear repulsion energy =     31.253714226904
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.999527   1.182418   -0.000000  -0.006679  -0.023469
+   2 h       0.000000  -1.945193  -1.877733    0.000000   0.010677  -0.003331
+   3 c      -0.000000   0.056824  -1.435426   -0.000000   0.001927   0.013585
+   4 o      -0.000000   0.225314   1.009758    0.000000  -0.005925   0.013215
+
+ string: finished bead  22 energy=       -113.779510
+
+ string: running bead                    23
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000023.movecs
+  output vectors  = ./h2co_zts_par_dat_000023.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     103.1s
+
+
+ Starting SCF solution at     103.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.782492201992
+      One-electron energy =   -216.756147026419
+      Two-electron energy =     71.806974555727
+ Nuclear repulsion energy =     31.166680268699
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.978433   1.312497   -0.000000  -0.002699  -0.012029
+   2 h      -0.000000  -1.945642  -1.876852    0.000000   0.005685  -0.001341
+   3 c      -0.000000   0.077201  -1.476461    0.000000   0.000864   0.006985
+   4 o       0.000000   0.222506   0.971418   -0.000000  -0.003850   0.006385
+
+ string: finished bead  23 energy=       -113.782492
+
+ string: reducing stepsize=   2.5000000000000005E-002
+ string: sum0,sum0_old=  0.21106380198197466       0.21098530503258178                         1 F   2.5000000000000005E-002                    1
+ string: s=g
+ string: running bead                     2
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = ./h2co_zts_par_dat_000002.movecs
+  output vectors  = ./h2co_zts_par_dat_000002.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     106.2s
+
+
+ Starting SCF solution at     106.2s
+
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -113.864762676760
+      One-electron energy =   -218.217149762562
+      Two-electron energy =     72.594387360968
+ Nuclear repulsion energy =     31.757999724834
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.833583  -1.884839    0.000000   0.008162   0.011932
+   2 h      -0.000000  -1.791368  -2.023556    0.000000  -0.015068  -0.001497
+   3 c      -0.000000   0.000397  -0.933890   -0.000000  -0.000192  -0.007425
+   4 o      -0.000000  -0.000058   1.306329   -0.000000   0.007098  -0.003010
+
+ string: finished bead   2 energy=       -113.864763
+ string: running bead                     3
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000003.movecs
+  output vectors  = ./h2co_zts_par_dat_000003.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     106.2s
+
+
+ Starting SCF solution at     106.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.860492041060
+      One-electron energy =   -218.271265744750
+      Two-electron energy =     72.637554009553
+ Nuclear repulsion energy =     31.773219694137
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.901905  -1.754545    0.000000   0.014733   0.023397
+   2 h      -0.000000  -1.847131  -1.985280    0.000000  -0.027539   0.000283
+   3 c      -0.000000   0.000442  -0.933992   -0.000000   0.000692  -0.011950
+   4 o      -0.000000  -0.000239   1.304227   -0.000000   0.012113  -0.011729
+
+ string: finished bead   3 energy=       -113.860492
+
+ string: running bead                     4
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000004.movecs
+  output vectors  = ./h2co_zts_par_dat_000004.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     106.2s
+
+
+ Starting SCF solution at     106.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.853839552556
+      One-electron energy =   -218.378301135055
+      Two-electron energy =     72.708205225234
+ Nuclear repulsion energy =     31.816256357266
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.958237  -1.614653    0.000000   0.017707   0.036438
+   2 h      -0.000000  -1.891992  -1.938901   -0.000000  -0.035742   0.004156
+   3 c       0.000000   0.000677  -0.934237   -0.000000   0.000324  -0.019411
+   4 o      -0.000000  -0.000347   1.303071   -0.000000   0.017711  -0.021183
+
+ string: finished bead   4 energy=       -113.853840
+
+ string: running bead                     5
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000005.movecs
+  output vectors  = ./h2co_zts_par_dat_000005.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     106.2s
+
+
+ Starting SCF solution at     106.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.844505894841
+      One-electron energy =   -218.483198808661
+      Two-electron energy =     72.779947512768
+ Nuclear repulsion energy =     31.858745401052
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.004985  -1.453198    0.000000   0.016408   0.051742
+   2 h      -0.000000  -1.920985  -1.903366   -0.000000  -0.040873   0.007988
+   3 c       0.000000   0.001794  -0.936977   -0.000000  -0.001125  -0.030649
+   4 o       0.000000  -0.000257   1.302923    0.000000   0.025590  -0.029080
+
+ string: finished bead   5 energy=       -113.844506
+
+ string: running bead                     6
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000006.movecs
+  output vectors  = ./h2co_zts_par_dat_000006.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     106.2s
+
+
+ Starting SCF solution at     106.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.831960261664
+      One-electron energy =   -218.562214228804
+      Two-electron energy =     72.840173608210
+ Nuclear repulsion energy =     31.890080358930
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.043348  -1.270316   -0.000000   0.011122   0.068398
+   2 h      -0.000000  -1.935468  -1.886685   -0.000000  -0.044511   0.010529
+   3 c       0.000000   0.006361  -0.943127    0.000000  -0.002576  -0.043071
+   4 o       0.000000  -0.000411   1.302479    0.000000   0.035965  -0.035855
+
+ string: finished bead   6 energy=       -113.831960
+
+ string: running bead                     7
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000007.movecs
+  output vectors  = ./h2co_zts_par_dat_000007.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     106.2s
+
+
+ Starting SCF solution at     106.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.815874922058
+      One-electron energy =   -218.596309047680
+      Two-electron energy =     72.878272921423
+ Nuclear repulsion energy =     31.902161204199
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.071809  -1.071335    0.000000   0.003085   0.084783
+   2 h      -0.000000  -1.938432  -1.884498   -0.000000  -0.046817   0.011869
+   3 c       0.000000   0.014263  -0.952247   -0.000000  -0.004435  -0.055087
+   4 o       0.000000  -0.000257   1.302305    0.000000   0.048167  -0.041564
+
+ string: finished bead   7 energy=       -113.815875
+
+ string: running bead                     8
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000008.movecs
+  output vectors  = ./h2co_zts_par_dat_000008.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     106.2s
+
+
+ Starting SCF solution at     106.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.796561923097
+      One-electron energy =   -218.567183837321
+      Two-electron energy =     72.883139138165
+ Nuclear repulsion energy =     31.887482776059
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.080213  -0.871820   -0.000000  -0.005963   0.098935
+   2 h      -0.000000  -1.942006  -1.885798    0.000000  -0.047216   0.012597
+   3 c      -0.000000   0.016591  -0.965190   -0.000000  -0.007392  -0.065904
+   4 o       0.000000  -0.000160   1.302343    0.000000   0.060570  -0.045628
+
+ string: finished bead   8 energy=       -113.796562
+
+ string: running bead                     9
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000009.movecs
+  output vectors  = ./h2co_zts_par_dat_000009.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     106.2s
+
+
+ Starting SCF solution at     106.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.774976758516
+      One-electron energy =   -218.462742972132
+      Two-electron energy =     72.845853338889
+ Nuclear repulsion energy =     31.841912874728
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.074512  -0.674408   -0.000000  -0.014091   0.108576
+   2 h       0.000000  -1.942313  -1.886125   -0.000000  -0.045446   0.012717
+   3 c      -0.000000   0.016751  -0.978101    0.000000  -0.011443  -0.073866
+   4 o       0.000000   0.003217   1.306561   -0.000000   0.070980  -0.047427
+
+ string: finished bead   9 energy=       -113.774977
+
+ string: running bead                    10
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000010.movecs
+  output vectors  = ./h2co_zts_par_dat_000010.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     106.2s
+
+
+ Starting SCF solution at     106.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.752135011625
+      One-electron energy =   -218.278560212368
+      Two-electron energy =     72.761320267631
+ Nuclear repulsion energy =     31.765104933113
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.055942  -0.482424   -0.000000  -0.019192   0.110759
+   2 h      -0.000000  -1.942473  -1.886351    0.000000  -0.041185   0.012140
+   3 c      -0.000000   0.012083  -0.993273    0.000000  -0.015881  -0.076681
+   4 o       0.000000   0.008351   1.312640   -0.000000   0.076257  -0.046218
+
+ string: finished bead  10 energy=       -113.752135
+
+ string: running bead                    11
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000011.movecs
+  output vectors  = ./h2co_zts_par_dat_000011.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     106.2s
+
+
+ Starting SCF solution at     106.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.729939601761
+      One-electron energy =   -218.035174930275
+      Two-electron energy =     72.635659088516
+ Nuclear repulsion energy =     31.669576239998
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.029047  -0.298500   -0.000000  -0.019058   0.100822
+   2 h       0.000000  -1.942669  -1.886473   -0.000000  -0.033885   0.010641
+   3 c      -0.000000   0.002924  -1.011996    0.000000  -0.018712  -0.070203
+   4 o       0.000000   0.017065   1.318022    0.000000   0.071655  -0.041260
+
+ string: finished bead  11 energy=       -113.729940
+
+ string: running bead                    12
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000012.movecs
+  output vectors  = ./h2co_zts_par_dat_000012.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     106.2s
+
+
+ Starting SCF solution at     106.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.711872020684
+      One-electron energy =   -217.763633551171
+      Two-electron energy =     72.480265317904
+ Nuclear repulsion energy =     31.571496212583
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.007900  -0.150451    0.000000  -0.012325   0.074086
+   2 h      -0.000000  -1.942991  -1.886345   -0.000000  -0.023411   0.007989
+   3 c      -0.000000  -0.004675  -1.045415    0.000000  -0.016620  -0.051013
+   4 o       0.000000   0.048925   1.309549   -0.000000   0.052356  -0.031062
+
+ string: finished bead  12 energy=       -113.711872
+
+ string: running bead                    13
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000013.movecs
+  output vectors  = ./h2co_zts_par_dat_000013.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     106.2s
+
+
+ Starting SCF solution at     106.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.701345683087
+      One-electron energy =   -217.501889427738
+      Two-electron energy =     72.312510465174
+ Nuclear repulsion energy =     31.488033279476
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.991218  -0.023459    0.000000  -0.001813   0.030789
+   2 h      -0.000000  -1.943207  -1.886317    0.000000  -0.010397   0.003895
+   3 c      -0.000000  -0.012853  -1.086305   -0.000000  -0.007256  -0.020540
+   4 o       0.000000   0.092485   1.292374   -0.000000   0.019466  -0.014144
+
+ string: finished bead  13 energy=       -113.701346
+
+ string: running bead                    14
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000014.movecs
+  output vectors  = ./h2co_zts_par_dat_000014.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     106.2s
+
+
+ Starting SCF solution at     106.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.700322439116
+      One-electron energy =   -217.299389582806
+      Two-electron energy =     72.162500001808
+ Nuclear repulsion energy =     31.436567141882
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.980320   0.088503   -0.000000   0.006398  -0.017861
+   2 h       0.000000  -1.943454  -1.886069   -0.000000   0.003441  -0.000872
+   3 c      -0.000000  -0.021172  -1.132177    0.000000   0.006056   0.011757
+   4 o       0.000000   0.144438   1.266804    0.000000  -0.015895   0.006976
+
+ string: finished bead  14 energy=       -113.700322
+
+ string: running bead                    15
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000015.movecs
+  output vectors  = ./h2co_zts_par_dat_000015.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     106.2s
+
+
+ Starting SCF solution at     106.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.707847690382
+      One-electron energy =   -217.190067080747
+      Two-electron energy =     72.059229136470
+ Nuclear repulsion energy =     31.422990253896
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.974025   0.206283    0.000000   0.007466  -0.055331
+   2 h      -0.000000  -1.943460  -1.885979    0.000000   0.015267  -0.005141
+   3 c      -0.000000  -0.027992  -1.175100   -0.000000   0.016502   0.034858
+   4 o       0.000000   0.192480   1.239508    0.000000  -0.039236   0.025614
+
+ string: finished bead  15 energy=       -113.707848
+
+ string: running bead                    16
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000016.movecs
+  output vectors  = ./h2co_zts_par_dat_000016.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     106.2s
+
+
+ Starting SCF solution at     106.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.720709806189
+      One-electron energy =   -217.159425611006
+      Two-electron energy =     72.005153880682
+ Nuclear repulsion energy =     31.433561924134
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.969599   0.340992    0.000000  -0.000233  -0.072571
+   2 h       0.000000  -1.943947  -1.885674   -0.000000   0.023677  -0.007999
+   3 c      -0.000000  -0.032411  -1.213140    0.000000   0.019487   0.044064
+   4 o       0.000000   0.228097   1.214058   -0.000000  -0.042931   0.036506
+
+ string: finished bead  16 energy=       -113.720710
+
+ string: running bead                    17
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000017.movecs
+  output vectors  = ./h2co_zts_par_dat_000017.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     106.2s
+
+
+ Starting SCF solution at     106.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.735176908668
+      One-electron energy =   -217.161677903178
+      Two-electron energy =     71.982539706668
+ Nuclear repulsion energy =     31.443961287842
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.968593   0.501326    0.000000  -0.012663  -0.071807
+   2 h       0.000000  -1.944164  -1.885428    0.000000   0.027666  -0.009370
+   3 c       0.000000  -0.031314  -1.244198   -0.000000   0.015893   0.042639
+   4 o      -0.000000   0.242211   1.193079    0.000000  -0.030895   0.038537
+
+ string: finished bead  17 energy=       -113.735177
+
+ string: running bead                    18
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000018.movecs
+  output vectors  = ./h2co_zts_par_dat_000018.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     106.2s
+
+
+ Starting SCF solution at     106.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.748168063959
+      One-electron energy =   -217.152164685079
+      Two-electron energy =     71.969393702401
+ Nuclear repulsion energy =     31.434602918719
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.976035   0.662553   -0.000000  -0.020778  -0.063328
+   2 h      -0.000000  -1.944494  -1.884398    0.000000   0.027257  -0.009494
+   3 c       0.000000  -0.021965  -1.273576    0.000000   0.010709   0.036971
+   4 o       0.000000   0.240365   1.169514   -0.000000  -0.017189   0.035851
+
+ string: finished bead  18 energy=       -113.748168
+
+ string: running bead                    19
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000019.movecs
+  output vectors  = ./h2co_zts_par_dat_000019.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     106.2s
+
+
+ Starting SCF solution at     106.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.758927735084
+      One-electron energy =   -217.122784072293
+      Two-electron energy =     71.955709401228
+ Nuclear repulsion energy =     31.408146935981
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.989450   0.803078   -0.000000  -0.021122  -0.054088
+   2 h       0.000000  -1.944834  -1.883666   -0.000000   0.024358  -0.008584
+   3 c      -0.000000  -0.005763  -1.310085    0.000000   0.007008   0.030967
+   4 o       0.000000   0.234656   1.134844    0.000000  -0.010244   0.031704
+
+ string: finished bead  19 energy=       -113.758928
+
+ string: running bead                    20
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000020.movecs
+  output vectors  = ./h2co_zts_par_dat_000020.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     106.3s
+
+
+ Starting SCF solution at     106.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.767700521418
+      One-electron energy =   -217.076705339142
+      Two-electron energy =     71.937960502423
+ Nuclear repulsion energy =     31.371044315301
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.999062   0.933734    0.000000  -0.017023  -0.044621
+   2 h       0.000000  -1.945500  -1.882118   -0.000000   0.020248  -0.007067
+   3 c      -0.000000   0.013375  -1.349754    0.000000   0.004736   0.025347
+   4 o      -0.000000   0.227706   1.095092   -0.000000  -0.007961   0.026341
+
+ string: finished bead  20 energy=       -113.767701
+
+ string: running bead                    21
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000021.movecs
+  output vectors  = ./h2co_zts_par_dat_000021.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     106.2s
+
+
+ Starting SCF solution at     106.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.774577969889
+      One-electron energy =   -217.004076977971
+      Two-electron energy =     71.909441579696
+ Nuclear repulsion energy =     31.320057428386
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.003122   1.059427    0.000000  -0.011632  -0.034393
+   2 h       0.000000  -1.946424  -1.879515    0.000000   0.015539  -0.005312
+   3 c       0.000000   0.033937  -1.391377    0.000000   0.003171   0.019683
+   4 o      -0.000000   0.224326   1.053106   -0.000000  -0.007078   0.020021
+
+ string: finished bead  21 energy=       -113.774578
+
+ string: running bead                    22
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000022.movecs
+  output vectors  = ./h2co_zts_par_dat_000022.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     106.2s
+
+
+ Starting SCF solution at     106.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.779505162353
+      One-electron energy =   -216.901799598988
+      Two-electron energy =     71.867944924533
+ Nuclear repulsion energy =     31.254349512101
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.996972   1.183137   -0.000000  -0.006707  -0.023490
+   2 h       0.000000  -1.947271  -1.877221    0.000000   0.010699  -0.003315
+   3 c      -0.000000   0.054650  -1.434755    0.000000   0.001929   0.013600
+   4 o      -0.000000   0.222810   1.010422    0.000000  -0.005921   0.013205
+
+ string: finished bead  22 energy=       -113.779505
+
+ string: running bead                    23
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000023.movecs
+  output vectors  = ./h2co_zts_par_dat_000023.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     106.2s
+
+
+ Starting SCF solution at     106.2s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.782490940944
+      One-electron energy =   -216.756834250500
+      Two-electron energy =     71.807291297263
+ Nuclear repulsion energy =     31.167052012294
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.976150   1.312978   -0.000000  -0.002709  -0.012040
+   2 h      -0.000000  -1.947648  -1.876492    0.000000   0.005701  -0.001331
+   3 c      -0.000000   0.075135  -1.476017    0.000000   0.000861   0.006993
+   4 o       0.000000   0.220250   0.971853   -0.000000  -0.003853   0.006378
+
+ string: finished bead  23 energy=       -113.782491
+
+ string: sum0,sum0_old=  0.21103219798997333       0.21098530503258178                         2 F   1.2500000000000002E-002                    1
+ string: gmax,grms,xrms,xmax=  0.11075861186856351        2.7069368065493978E-002   1.2675483968810194E-003   1.1658314849411511E-002
+ string: switching to damped Verlet, stepsize=   2.5000000000000005E-002
+@zts    25   0.001268   0.011658   -113.8663312   -113.7013457   -113.7835161   -113.7003224   -113.7776475    108.9
+ string: Path Energy #                   25
+ string:                     1  -113.86633121957185     
+ string:                     2  -113.86476267676045     
+ string:                     3  -113.86049204106014     
+ string:                     4  -113.85383955255577     
+ string:                     5  -113.84450589484143     
+ string:                     6  -113.83196026166397     
+ string:                     7  -113.81587492205797     
+ string:                     8  -113.79656192309662     
+ string:                     9  -113.77497675851558     
+ string:                    10  -113.75213501162472     
+ string:                    11  -113.72993960176146     
+ string:                    12  -113.71187202068367     
+ string:                    13  -113.70134568308715     
+ string:                    14  -113.70032243911560     
+ string:                    15  -113.70784769038153     
+ string:                    16  -113.72070980618940     
+ string:                    17  -113.73517690866797     
+ string:                    18  -113.74816806395917     
+ string:                    19  -113.75892773508376     
+ string:                    20  -113.76770052141788     
+ string:                    21  -113.77457796988909     
+ string:                    22  -113.77950516235336     
+ string:                    23  -113.78249094094389     
+ string:                    24  -113.78351608545202     
+ string: iteration #                   26
+ string: Damped Verlet step, stepsize=   2.5000000000000005E-002
+ string: running bead                     2
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = ./h2co_zts_par_dat_000002.movecs
+  output vectors  = ./h2co_zts_par_dat_000002.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     108.9s
+
+
+ Starting SCF solution at     108.9s
+
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -113.864760298182
+      One-electron energy =   -218.217213384171
+      Two-electron energy =     72.594434014325
+ Nuclear repulsion energy =     31.758019071664
+
+        Time for solution =      0.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.833639  -1.884732    0.000000   0.008168   0.011944
+   2 h      -0.000000  -1.791414  -2.023524    0.000000  -0.015080  -0.001496
+   3 c      -0.000000   0.000397  -0.933890   -0.000000  -0.000189  -0.007432
+   4 o      -0.000000  -0.000058   1.306328   -0.000000   0.007101  -0.003016
+
+ string: finished bead   2 energy=       -113.864760
+ string: running bead                     3
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000003.movecs
+  output vectors  = ./h2co_zts_par_dat_000003.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     109.0s
+
+
+ Starting SCF solution at     109.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.860487333153
+      One-electron energy =   -218.271377449136
+      Two-electron energy =     72.637624959364
+ Nuclear repulsion energy =     31.773265156619
+
+        Time for solution =      0.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.901954  -1.754422    0.000000   0.014736   0.023411
+   2 h      -0.000000  -1.847171  -1.985240    0.000000  -0.027547   0.000286
+   3 c      -0.000000   0.000443  -0.933993   -0.000000   0.000694  -0.011963
+   4 o      -0.000000  -0.000239   1.304226   -0.000000   0.012117  -0.011735
+
+ string: finished bead   3 energy=       -113.860487
+
+ string: running bead                     4
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000004.movecs
+  output vectors  = ./h2co_zts_par_dat_000004.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     108.9s
+
+
+ Starting SCF solution at     108.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.853826838409
+      One-electron energy =   -218.378511997150
+      Two-electron energy =     72.708345016295
+ Nuclear repulsion energy =     31.816340142446
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.958312  -1.614395    0.000000   0.017704   0.036464
+   2 h      -0.000000  -1.892039  -1.938844   -0.000000  -0.035751   0.004163
+   3 c       0.000000   0.000679  -0.934241   -0.000000   0.000324  -0.019433
+   4 o      -0.000000  -0.000347   1.303071   -0.000000   0.017723  -0.021194
+
+ string: finished bead   4 energy=       -113.853827
+
+ string: running bead                     5
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000005.movecs
+  output vectors  = ./h2co_zts_par_dat_000005.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     108.9s
+
+
+ Starting SCF solution at     109.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.844492872512
+      One-electron energy =   -218.483327704956
+      Two-electron energy =     72.780038644640
+ Nuclear repulsion energy =     31.858796187804
+
+        Time for solution =      0.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.005031  -1.452982    0.000000   0.016399   0.051769
+   2 h      -0.000000  -1.921002  -1.903346   -0.000000  -0.040878   0.007991
+   3 c       0.000000   0.001799  -0.936984   -0.000000  -0.001122  -0.030680
+   4 o       0.000000  -0.000258   1.302922    0.000000   0.025601  -0.029081
+
+ string: finished bead   5 energy=       -113.844493
+
+ string: running bead                     6
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000006.movecs
+  output vectors  = ./h2co_zts_par_dat_000006.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     108.9s
+
+
+ Starting SCF solution at     109.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.831949372874
+      One-electron energy =   -218.562269970738
+      Two-electron energy =     72.840221199366
+ Nuclear repulsion energy =     31.890099398498
+
+        Time for solution =      0.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.043369  -1.270166   -0.000000   0.011113   0.068416
+   2 h      -0.000000  -1.935471  -1.886683   -0.000000  -0.044512   0.010530
+   3 c       0.000000   0.006367  -0.943134    0.000000  -0.002573  -0.043092
+   4 o       0.000000  -0.000411   1.302479    0.000000   0.035972  -0.035854
+
+ string: finished bead   6 energy=       -113.831949
+
+ string: running bead                     7
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000007.movecs
+  output vectors  = ./h2co_zts_par_dat_000007.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     108.9s
+
+
+ Starting SCF solution at     109.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.815861426164
+      One-electron energy =   -218.596321729255
+      Two-electron energy =     72.878300981817
+ Nuclear repulsion energy =     31.902159321274
+
+        Time for solution =      0.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.071816  -1.071184    0.000000   0.003076   0.084800
+   2 h      -0.000000  -1.938435  -1.884499   -0.000000  -0.046817   0.011870
+   3 c       0.000000   0.014265  -0.952257   -0.000000  -0.004436  -0.055110
+   4 o       0.000000  -0.000257   1.302305    0.000000   0.048177  -0.041560
+
+ string: finished bead   7 energy=       -113.815861
+
+ string: running bead                     8
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000008.movecs
+  output vectors  = ./h2co_zts_par_dat_000008.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     109.0s
+
+
+ Starting SCF solution at     109.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.796523731442
+      One-electron energy =   -218.567047954771
+      Two-electron energy =     72.883107741384
+ Nuclear repulsion energy =     31.887416481945
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.080202  -0.871451   -0.000000  -0.005983   0.098958
+   2 h      -0.000000  -1.942006  -1.885799    0.000000  -0.047213   0.012598
+   3 c      -0.000000   0.016591  -0.965214   -0.000000  -0.007396  -0.065927
+   4 o       0.000000  -0.000154   1.302351    0.000000   0.060593  -0.045629
+
+ string: finished bead   8 energy=       -113.796524
+
+ string: running bead                     9
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000009.movecs
+  output vectors  = ./h2co_zts_par_dat_000009.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     108.9s
+
+
+ Starting SCF solution at     109.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.774859629769
+      One-electron energy =   -218.461900072329
+      Two-electron energy =     72.845491198685
+ Nuclear repulsion energy =     31.841549243875
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.074415  -0.673402   -0.000000  -0.014134   0.108611
+   2 h       0.000000  -1.942314  -1.886126   -0.000000  -0.045427   0.012716
+   3 c      -0.000000   0.016727  -0.978180    0.000000  -0.011465  -0.073905
+   4 o       0.000000   0.003244   1.306593   -0.000000   0.071026  -0.047422
+
+ string: finished bead   9 energy=       -113.774860
+
+ string: running bead                    10
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000010.movecs
+  output vectors  = ./h2co_zts_par_dat_000010.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     109.0s
+
+
+ Starting SCF solution at     109.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.752015076565
+      One-electron energy =   -218.277387068496
+      Two-electron energy =     72.760745613958
+ Nuclear repulsion energy =     31.764626377973
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.055801  -0.481460   -0.000000  -0.019208   0.110743
+   2 h      -0.000000  -1.942474  -1.886352    0.000000  -0.041151   0.012135
+   3 c      -0.000000   0.012035  -0.993371    0.000000  -0.015904  -0.076679
+   4 o       0.000000   0.008397   1.312668   -0.000000   0.076264  -0.046199
+
+ string: finished bead  10 energy=       -113.752015
+
+ string: running bead                    11
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000011.movecs
+  output vectors  = ./h2co_zts_par_dat_000011.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     108.9s
+
+
+ Starting SCF solution at     109.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.729851733835
+      One-electron energy =   -218.034064366111
+      Two-electron energy =     72.635055149290
+ Nuclear repulsion energy =     31.669157482986
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.028956  -0.297864   -0.000000  -0.019041   0.100747
+   2 h       0.000000  -1.942670  -1.886473   -0.000000  -0.033845   0.010633
+   3 c      -0.000000   0.002892  -1.012140    0.000000  -0.018721  -0.070151
+   4 o       0.000000   0.017202   1.317985    0.000000   0.071606  -0.041230
+
+ string: finished bead  11 energy=       -113.729852
+
+ string: running bead                    12
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000012.movecs
+  output vectors  = ./h2co_zts_par_dat_000012.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     108.9s
+
+
+ Starting SCF solution at     108.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.711818997943
+      One-electron energy =   -217.762705121261
+      Two-electron energy =     72.479697305801
+ Nuclear repulsion energy =     31.571188817517
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.007840  -0.149991    0.000000  -0.012291   0.073959
+   2 h      -0.000000  -1.942992  -1.886345   -0.000000  -0.023366   0.007977
+   3 c      -0.000000  -0.004705  -1.045563    0.000000  -0.016603  -0.050921
+   4 o       0.000000   0.049083   1.309487   -0.000000   0.052261  -0.031016
+
+ string: finished bead  12 energy=       -113.711819
+
+ string: running bead                    13
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000013.movecs
+  output vectors  = ./h2co_zts_par_dat_000013.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     108.9s
+
+
+ Starting SCF solution at     109.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.701320174319
+      One-electron energy =   -217.500966580564
+      Two-electron energy =     72.311850001474
+ Nuclear repulsion energy =     31.487796404771
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.991170  -0.022969    0.000000  -0.001767   0.030580
+   2 h      -0.000000  -1.943208  -1.886316    0.000000  -0.010336   0.003875
+   3 c      -0.000000  -0.012890  -1.086506   -0.000000  -0.007206  -0.020392
+   4 o       0.000000   0.092713   1.292262   -0.000000   0.019308  -0.014063
+
+ string: finished bead  13 energy=       -113.701320
+
+ string: running bead                    14
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000014.movecs
+  output vectors  = ./h2co_zts_par_dat_000014.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     108.9s
+
+
+ Starting SCF solution at     108.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.700332145659
+      One-electron energy =   -217.299045612226
+      Two-electron energy =     72.162192724264
+ Nuclear repulsion energy =     31.436520742303
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.980303   0.088816   -0.000000   0.006414  -0.017983
+   2 h       0.000000  -1.943454  -1.886069   -0.000000   0.003475  -0.000885
+   3 c      -0.000000  -0.021190  -1.132291    0.000000   0.006092   0.011840
+   4 o       0.000000   0.144565   1.266732    0.000000  -0.015981   0.007028
+
+ string: finished bead  14 energy=       -113.700332
+
+ string: running bead                    15
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000015.movecs
+  output vectors  = ./h2co_zts_par_dat_000015.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     108.9s
+
+
+ Starting SCF solution at     108.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.707888579108
+      One-electron energy =   -217.189871526994
+      Two-electron energy =     72.058965600664
+ Nuclear repulsion energy =     31.423017347222
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.974008   0.206786    0.000000   0.007459  -0.055436
+   2 h      -0.000000  -1.943462  -1.885978    0.000000   0.015303  -0.005155
+   3 c      -0.000000  -0.028008  -1.175242   -0.000000   0.016532   0.034923
+   4 o       0.000000   0.192613   1.239413    0.000000  -0.039294   0.025668
+
+ string: finished bead  15 energy=       -113.707889
+
+ string: running bead                    16
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000016.movecs
+  output vectors  = ./h2co_zts_par_dat_000016.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     108.9s
+
+
+ Starting SCF solution at     108.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.720734603319
+      One-electron energy =   -217.159412795579
+      Two-electron energy =     72.005091399042
+ Nuclear repulsion energy =     31.433586793218
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.969597   0.341268    0.000000  -0.000247  -0.072584
+   2 h       0.000000  -1.943947  -1.885674   -0.000000   0.023686  -0.008002
+   3 c      -0.000000  -0.032409  -1.213193   -0.000000   0.019488   0.044071
+   4 o       0.000000   0.228121   1.214022   -0.000000  -0.042927   0.036514
+
+ string: finished bead  16 energy=       -113.720735
+
+ string: running bead                    17
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000017.movecs
+  output vectors  = ./h2co_zts_par_dat_000017.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     109.0s
+
+
+ Starting SCF solution at     109.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.735198091158
+      One-electron energy =   -217.161702678441
+      Two-electron energy =     71.982534710682
+ Nuclear repulsion energy =     31.443969876601
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.968605   0.501577    0.000000  -0.012674  -0.071798
+   2 h       0.000000  -1.944165  -1.885427    0.000000   0.027665  -0.009370
+   3 c       0.000000  -0.031299  -1.244243   -0.000000   0.015888   0.042634
+   4 o      -0.000000   0.242208   1.193042    0.000000  -0.030879   0.038534
+
+ string: finished bead  17 energy=       -113.735198
+
+ string: running bead                    18
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000018.movecs
+  output vectors  = ./h2co_zts_par_dat_000018.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     108.9s
+
+
+ Starting SCF solution at     109.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.748188192438
+      One-electron energy =   -217.152166777456
+      Two-electron energy =     71.969388225627
+ Nuclear repulsion energy =     31.434590359390
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.976058   0.662799   -0.000000  -0.020782  -0.063313
+   2 h      -0.000000  -1.944495  -1.884396    0.000000   0.027253  -0.009493
+   3 c       0.000000  -0.021937  -1.273640    0.000000   0.010704   0.036962
+   4 o       0.000000   0.240355   1.169453   -0.000000  -0.017175   0.035844
+
+ string: finished bead  18 energy=       -113.748188
+
+ string: running bead                    19
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000019.movecs
+  output vectors  = ./h2co_zts_par_dat_000019.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     109.0s
+
+
+ Starting SCF solution at     109.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.758941849427
+      One-electron energy =   -217.122769567437
+      Two-electron energy =     71.955705363520
+ Nuclear repulsion energy =     31.408122354490
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.989464   0.803270    0.000000  -0.021120  -0.054074
+   2 h       0.000000  -1.944835  -1.883665   -0.000000   0.024352  -0.008581
+   3 c      -0.000000  -0.005735  -1.310144    0.000000   0.007005   0.030960
+   4 o       0.000000   0.234646   1.134785    0.000000  -0.010236   0.031696
+
+ string: finished bead  19 energy=       -113.758942
+
+ string: running bead                    20
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000020.movecs
+  output vectors  = ./h2co_zts_par_dat_000020.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     109.0s
+
+
+ Starting SCF solution at     109.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.767708360068
+      One-electron energy =   -217.076661287972
+      Two-electron energy =     71.937939583980
+ Nuclear repulsion energy =     31.371013343924
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.999261   0.933080    0.000000  -0.017020  -0.044610
+   2 h       0.000000  -1.945305  -1.882898   -0.000000   0.020243  -0.007065
+   3 c      -0.000000   0.013591  -1.350578    0.000000   0.004734   0.025342
+   4 o      -0.000000   0.227897   1.094269   -0.000000  -0.007957   0.026334
+
+ string: finished bead  20 energy=       -113.767708
+
+ string: running bead                    21
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000021.movecs
+  output vectors  = ./h2co_zts_par_dat_000021.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     108.9s
+
+
+ Starting SCF solution at     109.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.774582577218
+      One-electron energy =   -217.004017052633
+      Two-electron energy =     71.909413100618
+ Nuclear repulsion energy =     31.320021374797
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.002313   1.059134    0.000000  -0.011618  -0.034389
+   2 h       0.000000  -1.946081  -1.881446    0.000000   0.015537  -0.005304
+   3 c       0.000000   0.034107  -1.392571    0.000000   0.003162   0.019680
+   4 o      -0.000000   0.223523   1.051987   -0.000000  -0.007082   0.020014
+
+ string: finished bead  21 energy=       -113.774583
+
+ string: running bead                    22
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000022.movecs
+  output vectors  = ./h2co_zts_par_dat_000022.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     108.9s
+
+
+ Starting SCF solution at     108.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.779506689308
+      One-electron energy =   -216.901755391565
+      Two-electron energy =     71.867925099223
+ Nuclear repulsion energy =     31.254323603034
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.996112   1.182209   -0.000000  -0.006698  -0.023488
+   2 h       0.000000  -1.946928  -1.879738    0.000000   0.010698  -0.003310
+   3 c      -0.000000   0.054828  -1.436507    0.000000   0.001923   0.013598
+   4 o      -0.000000   0.222024   1.008736   -0.000000  -0.005923   0.013200
+
+ string: finished bead  22 energy=       -113.779507
+
+ string: running bead                    23
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000023.movecs
+  output vectors  = ./h2co_zts_par_dat_000023.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     109.0s
+
+
+ Starting SCF solution at     109.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.782492042131
+      One-electron energy =   -216.756720106957
+      Two-electron energy =     71.807246756111
+ Nuclear repulsion energy =     31.166981308715
+
+        Time for solution =      0.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.976134   1.311493   -0.000000  -0.002710  -0.012028
+   2 h      -0.000000  -1.947649  -1.878053    0.000000   0.005696  -0.001330
+   3 c      -0.000000   0.075146  -1.477597    0.000000   0.000863   0.006986
+   4 o       0.000000   0.220252   0.970277    0.000000  -0.003850   0.006372
+
+ string: finished bead  23 energy=       -113.782492
+
+ string: gmax,grms,xrms,xmax=  0.11074309811523353        2.7067063587547076E-002   3.7360800494322665E-004   7.4272879949159910E-003
+ string: switching to fixed  point, stepsize=   2.5000000000000005E-002
+@zts    26   0.000374   0.007427   -113.8663312   -113.7013202   -113.7835161   -113.7003321   -113.7776328    111.4
+ string: Path Energy #                   26
+ string:                     1  -113.86633121957185     
+ string:                     2  -113.86476029818162     
+ string:                     3  -113.86048733315279     
+ string:                     4  -113.85382683840933     
+ string:                     5  -113.84449287251172     
+ string:                     6  -113.83194937287425     
+ string:                     7  -113.81586142616410     
+ string:                     8  -113.79652373144179     
+ string:                     9  -113.77485962976945     
+ string:                    10  -113.75201507656526     
+ string:                    11  -113.72985173383532     
+ string:                    12  -113.71181899794279     
+ string:                    13  -113.70132017431906     
+ string:                    14  -113.70033214565919     
+ string:                    15  -113.70788857910820     
+ string:                    16  -113.72073460331886     
+ string:                    17  -113.73519809115828     
+ string:                    18  -113.74818819243833     
+ string:                    19  -113.75894184942668     
+ string:                    20  -113.76770836006767     
+ string:                    21  -113.77458257721784     
+ string:                    22  -113.77950668930828     
+ string:                    23  -113.78249204213122     
+ string:                    24  -113.78351608545202     
+ string: iteration #                   27
+ string: Fixed Point step
+ string: <g|s>=   8.7915111750277979E-003
+ string: <s|s>=   8.7915111750277979E-003
+ string: running bead                     2
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = ./h2co_zts_par_dat_000002.movecs
+  output vectors  = ./h2co_zts_par_dat_000002.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     111.4s
+
+
+ Starting SCF solution at     111.4s
+
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -113.864760944413
+      One-electron energy =   -218.219931587865
+      Two-electron energy =     72.595727200037
+ Nuclear repulsion energy =     31.759443443415
+
+        Time for solution =      0.4s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.833941  -1.884438    0.000000   0.008178   0.011941
+   2 h      -0.000000  -1.791095  -2.023313    0.000000  -0.015049  -0.001463
+   3 c      -0.000000   0.000597  -0.933704   -0.000000  -0.000223  -0.007326
+   4 o      -0.000000  -0.000042   1.306394   -0.000000   0.007095  -0.003152
+
+ string: finished bead   2 energy=       -113.864761
+ string: running bead                     3
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000003.movecs
+  output vectors  = ./h2co_zts_par_dat_000003.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     111.5s
+
+
+ Starting SCF solution at     111.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.860488921988
+      One-electron energy =   -218.273051672417
+      Two-electron energy =     72.638456639681
+ Nuclear repulsion energy =     31.774106110749
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.902276  -1.753775    0.000000   0.014734   0.023422
+   2 h      -0.000000  -1.846682  -1.984838    0.000000  -0.027472   0.000349
+   3 c      -0.000000   0.000621  -0.933694   -0.000000   0.000625  -0.011996
+   4 o      -0.000000  -0.000351   1.304511   -0.000000   0.012113  -0.011775
+
+ string: finished bead   3 energy=       -113.860489
+
+ string: running bead                     4
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000004.movecs
+  output vectors  = ./h2co_zts_par_dat_000004.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     111.5s
+
+
+ Starting SCF solution at     111.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.853825754472
+      One-electron energy =   -218.379121689538
+      Two-electron energy =     72.708697706336
+ Nuclear repulsion energy =     31.816598228730
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.958477  -1.613217    0.000000   0.017672   0.036501
+   2 h      -0.000000  -1.891520  -1.938493   -0.000000  -0.035660   0.004220
+   3 c       0.000000   0.000686  -0.933792   -0.000000   0.000251  -0.019575
+   4 o      -0.000000  -0.000791   1.303596   -0.000000   0.017738  -0.021146
+
+ string: finished bead   4 energy=       -113.853826
+
+ string: running bead                     5
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000005.movecs
+  output vectors  = ./h2co_zts_par_dat_000005.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     111.4s
+
+
+ Starting SCF solution at     111.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.844482255658
+      One-electron energy =   -218.484362683094
+      Two-electron energy =     72.780589760200
+ Nuclear repulsion energy =     31.859290667235
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.005290  -1.451527    0.000000   0.016328   0.051822
+   2 h      -0.000000  -1.920221  -1.903651   -0.000000  -0.040803   0.008016
+   3 c       0.000000   0.001913  -0.936708   -0.000000  -0.001169  -0.030777
+   4 o       0.000000  -0.000898   1.303254    0.000000   0.025645  -0.029062
+
+ string: finished bead   5 energy=       -113.844482
+
+ string: running bead                     6
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000006.movecs
+  output vectors  = ./h2co_zts_par_dat_000006.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     111.5s
+
+
+ Starting SCF solution at     111.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.831928138394
+      One-electron energy =   -218.563972733687
+      Two-electron energy =     72.841069820671
+ Nuclear repulsion energy =     31.890974774621
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.044088  -1.268077   -0.000000   0.011010   0.068476
+   2 h      -0.000000  -1.934029  -1.887300   -0.000000  -0.044457   0.010523
+   3 c       0.000000   0.006990  -0.942642    0.000000  -0.002595  -0.043121
+   4 o       0.000000  -0.000923   1.302976    0.000000   0.036042  -0.035878
+
+ string: finished bead   6 energy=       -113.831928
+
+ string: running bead                     7
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000007.movecs
+  output vectors  = ./h2co_zts_par_dat_000007.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     111.4s
+
+
+ Starting SCF solution at     111.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.815839919778
+      One-electron energy =   -218.598164448661
+      Two-electron energy =     72.879189374229
+ Nuclear repulsion energy =     31.903135154654
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.072351  -1.069178    0.000000   0.002956   0.084843
+   2 h      -0.000000  -1.936952  -1.885614   -0.000000  -0.046769   0.011846
+   3 c       0.000000   0.014835  -0.951977   -0.000000  -0.004440  -0.055097
+   4 o       0.000000  -0.001067   1.302561    0.000000   0.048252  -0.041593
+
+ string: finished bead   7 energy=       -113.815840
+
+ string: running bead                     8
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000008.movecs
+  output vectors  = ./h2co_zts_par_dat_000008.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     111.5s
+
+
+ Starting SCF solution at     111.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.796509751497
+      One-electron energy =   -218.568678946630
+      Two-electron energy =     72.883873641975
+ Nuclear repulsion energy =     31.888295553158
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.080977  -0.869363   -0.000000  -0.006114   0.098982
+   2 h      -0.000000  -1.940055  -1.887105    0.000000  -0.047171   0.012565
+   3 c      -0.000000   0.017564  -0.964905   -0.000000  -0.007381  -0.065911
+   4 o       0.000000  -0.000800   1.302630    0.000000   0.060666  -0.045636
+
+ string: finished bead   8 energy=       -113.796510
+
+ string: running bead                     9
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000009.movecs
+  output vectors  = ./h2co_zts_par_dat_000009.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     111.4s
+
+
+ Starting SCF solution at     111.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.774853453736
+      One-electron energy =   -218.462994569160
+      Two-electron energy =     72.845996799274
+ Nuclear repulsion energy =     31.842144316149
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.074984  -0.671425   -0.000000  -0.014264   0.108612
+   2 h       0.000000  -1.940405  -1.887628   -0.000000  -0.045392   0.012680
+   3 c      -0.000000   0.017655  -0.977973    0.000000  -0.011435  -0.073901
+   4 o       0.000000   0.002403   1.306786   -0.000000   0.071091  -0.047391
+
+ string: finished bead   9 energy=       -113.774853
+
+ string: running bead                    10
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000010.movecs
+  output vectors  = ./h2co_zts_par_dat_000010.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     111.5s
+
+
+ Starting SCF solution at     111.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.752003916007
+      One-electron energy =   -218.278132690331
+      Two-electron energy =     72.761076934142
+ Nuclear repulsion energy =     31.765051840182
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.056219  -0.479788   -0.000000  -0.019321   0.110731
+   2 h      -0.000000  -1.940669  -1.888031    0.000000  -0.041119   0.012104
+   3 c      -0.000000   0.012933  -0.993426    0.000000  -0.015878  -0.076677
+   4 o       0.000000   0.007560   1.312614   -0.000000   0.076319  -0.046158
+
+ string: finished bead  10 energy=       -113.752004
+
+ string: running bead                    11
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000011.movecs
+  output vectors  = ./h2co_zts_par_dat_000011.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     111.5s
+
+
+ Starting SCF solution at     111.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.729837650999
+      One-electron energy =   -218.034380208097
+      Two-electron energy =     72.635172824527
+ Nuclear repulsion energy =     31.669369732571
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.029762  -0.297516   -0.000000  -0.019101   0.100725
+   2 h       0.000000  -1.940860  -1.888318   -0.000000  -0.033812   0.010617
+   3 c      -0.000000   0.004104  -1.012954    0.000000  -0.018717  -0.070144
+   4 o       0.000000   0.017316   1.317194    0.000000   0.071630  -0.041198
+
+ string: finished bead  11 energy=       -113.729838
+
+ string: running bead                    12
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000012.movecs
+  output vectors  = ./h2co_zts_par_dat_000012.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     111.5s
+
+
+ Starting SCF solution at     111.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.711827532110
+      One-electron energy =   -217.763200051649
+      Two-electron energy =     72.479930288718
+ Nuclear repulsion energy =     31.571442230821
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.008249  -0.149343    0.000000  -0.012361   0.073966
+   2 h      -0.000000  -1.941283  -1.888277   -0.000000  -0.023353   0.007964
+   3 c      -0.000000  -0.003659  -1.046143    0.000000  -0.016590  -0.050940
+   4 o       0.000000   0.048597   1.308934   -0.000000   0.052304  -0.030990
+
+ string: finished bead  12 energy=       -113.711828
+
+ string: running bead                    13
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000013.movecs
+  output vectors  = ./h2co_zts_par_dat_000013.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     111.5s
+
+
+ Starting SCF solution at     111.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.701330023626
+      One-electron energy =   -217.501535252992
+      Two-electron energy =     72.312168291340
+ Nuclear repulsion energy =     31.488036938026
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.991531  -0.022909    0.000000  -0.001823   0.030647
+   2 h      -0.000000  -1.941823  -1.887953    0.000000  -0.010339   0.003876
+   3 c      -0.000000  -0.011956  -1.087117   -0.000000  -0.007222  -0.020446
+   4 o       0.000000   0.092492   1.291683    0.000000   0.019384  -0.014077
+
+ string: finished bead  13 energy=       -113.701330
+
+ string: running bead                    14
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000014.movecs
+  output vectors  = ./h2co_zts_par_dat_000014.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     111.4s
+
+
+ Starting SCF solution at     111.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.700333046391
+      One-electron energy =   -217.299139341050
+      Two-electron energy =     72.162201581235
+ Nuclear repulsion energy =     31.436604713423
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.979729   0.090570   -0.000000   0.006404  -0.017988
+   2 h       0.000000  -1.942086  -1.887944   -0.000000   0.003492  -0.000887
+   3 c      -0.000000  -0.020578  -1.132353    0.000000   0.006076   0.011850
+   4 o       0.000000   0.143053   1.266838    0.000000  -0.015973   0.007025
+
+ string: finished bead  14 energy=       -113.700333
+
+ string: running bead                    15
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000015.movecs
+  output vectors  = ./h2co_zts_par_dat_000015.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     111.4s
+
+
+ Starting SCF solution at     111.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.707879660099
+      One-electron energy =   -217.189898949538
+      Two-electron energy =     72.058999365835
+ Nuclear repulsion energy =     31.423019923604
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.973338   0.207875    0.000000   0.007486  -0.055410
+   2 h      -0.000000  -1.942386  -1.887945    0.000000   0.015309  -0.005144
+   3 c      -0.000000  -0.027542  -1.175595   -0.000000   0.016489   0.034921
+   4 o       0.000000   0.191166   1.239237    0.000000  -0.039284   0.025633
+
+ string: finished bead  15 energy=       -113.707880
+
+ string: running bead                    16
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000016.movecs
+  output vectors  = ./h2co_zts_par_dat_000016.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     111.5s
+
+
+ Starting SCF solution at     111.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.720732130861
+      One-electron energy =   -217.159078203155
+      Two-electron energy =     72.004946252742
+ Nuclear repulsion energy =     31.433399819552
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.969359   0.342040    0.000000  -0.000192  -0.072583
+   2 h       0.000000  -1.942689  -1.887571   -0.000000   0.023692  -0.007990
+   3 c      -0.000000  -0.031623  -1.213745   -0.000000   0.019450   0.044078
+   4 o       0.000000   0.227287   1.213656   -0.000000  -0.042949   0.036495
+
+ string: finished bead  16 energy=       -113.720732
+
+ string: running bead                    17
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000017.movecs
+  output vectors  = ./h2co_zts_par_dat_000017.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     111.5s
+
+
+ Starting SCF solution at     111.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.735224657889
+      One-electron energy =   -217.160891438400
+      Two-electron energy =     71.982145402181
+ Nuclear repulsion energy =     31.443521378329
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.966207   0.506195    0.000000  -0.012552  -0.071810
+   2 h       0.000000  -1.942932  -1.887232    0.000000   0.027676  -0.009334
+   3 c       0.000000  -0.031046  -1.243097   -0.000000   0.015810   0.042638
+   4 o      -0.000000   0.238679   1.194649    0.000000  -0.030933   0.038505
+
+ string: finished bead  17 energy=       -113.735225
+
+ string: running bead                    18
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000018.movecs
+  output vectors  = ./h2co_zts_par_dat_000018.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     111.4s
+
+
+ Starting SCF solution at     111.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.748190633767
+      One-electron energy =   -217.150967161707
+      Two-electron energy =     71.968852556818
+ Nuclear repulsion energy =     31.433923971122
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.975053   0.666701   -0.000000  -0.020666  -0.063337
+   2 h      -0.000000  -1.943548  -1.883775    0.000000   0.027247  -0.009479
+   3 c       0.000000  -0.021467  -1.271389    0.000000   0.010676   0.036959
+   4 o       0.000000   0.238825   1.171946   -0.000000  -0.017257   0.035857
+
+ string: finished bead  18 energy=       -113.748191
+
+ string: running bead                    19
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000019.movecs
+  output vectors  = ./h2co_zts_par_dat_000019.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     111.5s
+
+
+ Starting SCF solution at     111.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.758944048049
+      One-electron energy =   -217.121495906300
+      Two-electron energy =     71.955122786876
+ Nuclear repulsion energy =     31.407429071375
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.991318   0.802920    0.000000  -0.021084  -0.054066
+   2 h       0.000000  -1.943879  -1.883067   -0.000000   0.024332  -0.008607
+   3 c      -0.000000  -0.004605  -1.309945    0.000000   0.007010   0.030950
+   4 o       0.000000   0.236516   1.134941    0.000000  -0.010258   0.031723
+
+ string: finished bead  19 energy=       -113.758944
+
+ string: running bead                    20
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000020.movecs
+  output vectors  = ./h2co_zts_par_dat_000020.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     111.5s
+
+
+ Starting SCF solution at     111.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.767713227039
+      One-electron energy =   -217.075367975160
+      Two-electron energy =     71.937347471039
+ Nuclear repulsion energy =     31.370307277081
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.001322   0.932568    0.000000  -0.016992  -0.044595
+   2 h       0.000000  -1.944049  -1.882730   -0.000000   0.020223  -0.007092
+   3 c      -0.000000   0.014988  -1.350705    0.000000   0.004731   0.025331
+   4 o      -0.000000   0.229939   1.094117    0.000000  -0.007962   0.026356
+
+ string: finished bead  20 energy=       -113.767713
+
+ string: running bead                    21
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000021.movecs
+  output vectors  = ./h2co_zts_par_dat_000021.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     111.5s
+
+
+ Starting SCF solution at     111.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.774586445760
+      One-electron energy =   -217.002831949880
+      Two-electron energy =     71.908871674205
+ Nuclear repulsion energy =     31.319373829916
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.004528   1.058398    0.000000  -0.011592  -0.034373
+   2 h       0.000000  -1.944510  -1.881717    0.000000   0.015518  -0.005326
+   3 c      -0.000000   0.035784  -1.393052    0.000000   0.003158   0.019668
+   4 o      -0.000000   0.225695   1.051500   -0.000000  -0.007084   0.020031
+
+ string: finished bead  21 energy=       -113.774586
+
+ string: running bead                    22
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000022.movecs
+  output vectors  = ./h2co_zts_par_dat_000022.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     111.4s
+
+
+ Starting SCF solution at     111.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.779508993337
+      One-electron energy =   -216.900736554599
+      Two-electron energy =     71.867458507232
+ Nuclear repulsion energy =     31.253769054030
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.998273   1.181416   -0.000000  -0.006676  -0.023474
+   2 h       0.000000  -1.945238  -1.880252    0.000000   0.010680  -0.003327
+   3 c      -0.000000   0.056599  -1.437150   -0.000000   0.001922   0.013588
+   4 o      -0.000000   0.224135   1.008099   -0.000000  -0.005925   0.013214
+
+ string: finished bead  22 energy=       -113.779509
+
+ string: running bead                    23
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000023.movecs
+  output vectors  = ./h2co_zts_par_dat_000023.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     111.5s
+
+
+ Starting SCF solution at     111.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.782493053139
+      One-electron energy =   -216.756081894681
+      Two-electron energy =     71.806952148598
+ Nuclear repulsion energy =     31.166636692944
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.978413   1.310026   -0.000000  -0.002699  -0.012024
+   2 h      -0.000000  -1.945642  -1.879389    0.000000   0.005683  -0.001341
+   3 c      -0.000000   0.077209  -1.479009    0.000000   0.000863   0.006981
+   4 o       0.000000   0.222502   0.968873   -0.000000  -0.003846   0.006383
+
+ string: finished bead  23 energy=       -113.782493
+
+ string: sum0,sum0_old=  0.21102744108880536       0.21103219798997333                         1 T   2.5000000000000005E-002                    1
+ string: gmax,grms,xrms,xmax=  0.11073061093033720        2.7069062976897457E-002   1.4779303335008189E-003   1.2441526466538105E-002
+ string: switching to damped Verlet, stepsize=   2.5000000000000005E-002
+@zts    27   0.001478   0.012442   -113.8663312   -113.7013300   -113.7835161   -113.7003330   -113.7776309    113.9
+ string: Path Energy #                   27
+ string:                     1  -113.86633121957185     
+ string:                     2  -113.86476094441338     
+ string:                     3  -113.86048892198754     
+ string:                     4  -113.85382575447250     
+ string:                     5  -113.84448225565842     
+ string:                     6  -113.83192813839381     
+ string:                     7  -113.81583991977840     
+ string:                     8  -113.79650975149730     
+ string:                     9  -113.77485345373645     
+ string:                    10  -113.75200391600748     
+ string:                    11  -113.72983765099907     
+ string:                    12  -113.71182753211042     
+ string:                    13  -113.70133002362633     
+ string:                    14  -113.70033304639138     
+ string:                    15  -113.70787966009881     
+ string:                    16  -113.72073213086117     
+ string:                    17  -113.73522465788898     
+ string:                    18  -113.74819063376719     
+ string:                    19  -113.75894404804876     
+ string:                    20  -113.76771322703918     
+ string:                    21  -113.77458644575967     
+ string:                    22  -113.77950899333717     
+ string:                    23  -113.78249305313878     
+ string:                    24  -113.78351608545202     
+ string: iteration #                   28
+ string: Damped Verlet step, stepsize=   2.5000000000000005E-002
+ string: running bead                     2
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = ./h2co_zts_par_dat_000002.movecs
+  output vectors  = ./h2co_zts_par_dat_000002.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     113.9s
+
+
+ Starting SCF solution at     113.9s
+
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -113.864761562570
+      One-electron energy =   -218.219941608708
+      Two-electron energy =     72.595726787087
+ Nuclear repulsion energy =     31.759453259050
+
+        Time for solution =      0.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.833924  -1.884467    0.000000   0.008175   0.011938
+   2 h      -0.000000  -1.791086  -2.023314    0.000000  -0.015046  -0.001462
+   3 c      -0.000000   0.000597  -0.933704   -0.000000  -0.000223  -0.007324
+   4 o      -0.000000  -0.000042   1.306394   -0.000000   0.007093  -0.003152
+
+ string: finished bead   2 energy=       -113.864762
+ string: running bead                     3
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000003.movecs
+  output vectors  = ./h2co_zts_par_dat_000003.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     113.9s
+
+
+ Starting SCF solution at     113.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.860491889701
+      One-electron energy =   -218.273025119115
+      Two-electron energy =     72.638430419182
+ Nuclear repulsion energy =     31.774102810232
+
+        Time for solution =      0.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.902240  -1.753844    0.000000   0.014729   0.023415
+   2 h      -0.000000  -1.846653  -1.984859    0.000000  -0.027464   0.000348
+   3 c      -0.000000   0.000621  -0.933694   -0.000000   0.000624  -0.011993
+   4 o      -0.000000  -0.000350   1.304512   -0.000000   0.012111  -0.011771
+
+ string: finished bead   3 energy=       -113.860492
+
+ string: running bead                     4
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000004.movecs
+  output vectors  = ./h2co_zts_par_dat_000004.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     113.9s
+
+
+ Starting SCF solution at     113.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.853832737682
+      One-electron energy =   -218.379035013125
+      Two-electron energy =     72.708633648816
+ Nuclear repulsion energy =     31.816568626627
+
+        Time for solution =      0.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.958428  -1.613341    0.000000   0.017668   0.036487
+   2 h      -0.000000  -1.891481  -1.938533   -0.000000  -0.035652   0.004217
+   3 c       0.000000   0.000686  -0.933792   -0.000000   0.000252  -0.019565
+   4 o      -0.000000  -0.000791   1.303597   -0.000000   0.017733  -0.021139
+
+ string: finished bead   4 energy=       -113.853833
+
+ string: running bead                     5
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000005.movecs
+  output vectors  = ./h2co_zts_par_dat_000005.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     113.9s
+
+
+ Starting SCF solution at     113.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.844495360858
+      One-electron energy =   -218.484245890739
+      Two-electron energy =     72.780499822033
+ Nuclear repulsion energy =     31.859250707848
+
+        Time for solution =      0.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.005232  -1.451725    0.000000   0.016327   0.051799
+   2 h      -0.000000  -1.920186  -1.903693   -0.000000  -0.040797   0.008012
+   3 c       0.000000   0.001912  -0.936705   -0.000000  -0.001166  -0.030754
+   4 o       0.000000  -0.000898   1.303254    0.000000   0.025636  -0.029056
+
+ string: finished bead   5 energy=       -113.844495
+
+ string: running bead                     6
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000006.movecs
+  output vectors  = ./h2co_zts_par_dat_000006.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     113.9s
+
+
+ Starting SCF solution at     113.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.831950307927
+      One-electron energy =   -218.563878727830
+      Two-electron energy =     72.840984972475
+ Nuclear repulsion energy =     31.890943447429
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.044026  -1.268367   -0.000000   0.011016   0.068451
+   2 h      -0.000000  -1.934007  -1.887326   -0.000000  -0.044452   0.010519
+   3 c       0.000000   0.006982  -0.942633    0.000000  -0.002589  -0.043103
+   4 o       0.000000  -0.000923   1.302976    0.000000   0.036026  -0.035867
+
+ string: finished bead   6 energy=       -113.831950
+
+ string: running bead                     7
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000007.movecs
+  output vectors  = ./h2co_zts_par_dat_000007.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     113.9s
+
+
+ Starting SCF solution at     114.0s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.815866549474
+      One-electron energy =   -218.598150814313
+      Two-electron energy =     72.879147210598
+ Nuclear repulsion energy =     31.903137054240
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.072308  -1.069479    0.000000   0.002966   0.084820
+   2 h      -0.000000  -1.936947  -1.885616   -0.000000  -0.046766   0.011845
+   3 c       0.000000   0.014823  -0.951963   -0.000000  -0.004433  -0.055081
+   4 o       0.000000  -0.001066   1.302562    0.000000   0.048234  -0.041585
+
+ string: finished bead   7 energy=       -113.815867
+
+ string: running bead                     8
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000008.movecs
+  output vectors  = ./h2co_zts_par_dat_000008.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     113.9s
+
+
+ Starting SCF solution at     113.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.796542261769
+      One-electron energy =   -218.568770921748
+      Two-electron energy =     72.883890578743
+ Nuclear repulsion energy =     31.888338081237
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.080963  -0.869677   -0.000000  -0.006104   0.098962
+   2 h      -0.000000  -1.940050  -1.887102    0.000000  -0.047171   0.012565
+   3 c      -0.000000   0.017560  -0.964885   -0.000000  -0.007373  -0.065897
+   4 o       0.000000  -0.000800   1.302630    0.000000   0.060648  -0.045630
+
+ string: finished bead   8 energy=       -113.796542
+
+ string: running bead                     9
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000009.movecs
+  output vectors  = ./h2co_zts_par_dat_000009.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     113.9s
+
+
+ Starting SCF solution at     113.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.774894582492
+      One-electron energy =   -218.463228067224
+      Two-electron energy =     72.846087066762
+ Nuclear repulsion energy =     31.842246417969
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.074995  -0.671785   -0.000000  -0.014254   0.108600
+   2 h       0.000000  -1.940404  -1.887627   -0.000000  -0.045396   0.012681
+   3 c      -0.000000   0.017654  -0.977949    0.000000  -0.011425  -0.073893
+   4 o       0.000000   0.002397   1.306778   -0.000000   0.071075  -0.047388
+
+ string: finished bead   9 energy=       -113.774895
+
+ string: running bead                    10
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000010.movecs
+  output vectors  = ./h2co_zts_par_dat_000010.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     113.9s
+
+
+ Starting SCF solution at     113.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.752051758716
+      One-electron energy =   -218.278569087768
+      Two-electron energy =     72.761290613250
+ Nuclear repulsion energy =     31.765226715802
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.056258  -0.480187   -0.000000  -0.019317   0.110737
+   2 h      -0.000000  -1.940669  -1.888030    0.000000  -0.041130   0.012107
+   3 c      -0.000000   0.012943  -0.993394    0.000000  -0.015870  -0.076682
+   4 o       0.000000   0.007549   1.312602   -0.000000   0.076317  -0.046162
+
+ string: finished bead  10 energy=       -113.752052
+
+ string: running bead                    11
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000011.movecs
+  output vectors  = ./h2co_zts_par_dat_000011.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     113.9s
+
+
+ Starting SCF solution at     113.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.729863478086
+      One-electron energy =   -218.034711412187
+      Two-electron energy =     72.635355860130
+ Nuclear repulsion energy =     31.669492073971
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.029794  -0.297741   -0.000000  -0.019106   0.100747
+   2 h       0.000000  -1.940860  -1.888317   -0.000000  -0.033822   0.010620
+   3 c      -0.000000   0.004115  -1.012930    0.000000  -0.018716  -0.070160
+   4 o       0.000000   0.017304   1.317189    0.000000   0.071644  -0.041206
+
+ string: finished bead  11 energy=       -113.729863
+
+ string: running bead                    12
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000012.movecs
+  output vectors  = ./h2co_zts_par_dat_000012.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     113.9s
+
+
+ Starting SCF solution at     113.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.711814027378
+      One-electron energy =   -217.762960601268
+      Two-electron energy =     72.479782653636
+ Nuclear repulsion energy =     31.571363920254
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.008625  -0.149227    0.000000  -0.012353   0.073934
+   2 h      -0.000000  -1.940892  -1.888277   -0.000000  -0.023341   0.007962
+   3 c      -0.000000  -0.003276  -1.046181    0.000000  -0.016586  -0.050917
+   4 o       0.000000   0.049028   1.308918   -0.000000   0.052280  -0.030979
+
+ string: finished bead  12 energy=       -113.711814
+
+ string: running bead                    13
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000013.movecs
+  output vectors  = ./h2co_zts_par_dat_000013.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     113.9s
+
+
+ Starting SCF solution at     113.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.701329343639
+      One-electron energy =   -217.501510042032
+      Two-electron energy =     72.312150096450
+ Nuclear repulsion energy =     31.488030601943
+
+        Time for solution =      0.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.992116  -0.022896    0.000000  -0.001823   0.030648
+   2 h      -0.000000  -1.941237  -1.887953    0.000000  -0.010338   0.003876
+   3 c      -0.000000  -0.011371  -1.087122   -0.000000  -0.007226  -0.020447
+   4 o       0.000000   0.093084   1.291680   -0.000000   0.019387  -0.014076
+
+ string: finished bead  13 energy=       -113.701329
+
+ string: running bead                    14
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000014.movecs
+  output vectors  = ./h2co_zts_par_dat_000014.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     113.9s
+
+
+ Starting SCF solution at     113.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.700337786004
+      One-electron energy =   -217.298965363971
+      Two-electron energy =     72.162045388544
+ Nuclear repulsion energy =     31.436582189422
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.980502   0.090721   -0.000000   0.006412  -0.018045
+   2 h       0.000000  -1.941305  -1.887944   -0.000000   0.003508  -0.000893
+   3 c      -0.000000  -0.019806  -1.132409    0.000000   0.006092   0.011888
+   4 o       0.000000   0.143896   1.266802    0.000000  -0.016013   0.007050
+
+ string: finished bead  14 energy=       -113.700338
+
+ string: running bead                    15
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000015.movecs
+  output vectors  = ./h2co_zts_par_dat_000015.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     113.9s
+
+
+ Starting SCF solution at     113.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.707887417181
+      One-electron energy =   -217.189861996465
+      Two-electron energy =     72.058949632867
+ Nuclear repulsion energy =     31.423024946417
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.974117   0.207970    0.000000   0.007485  -0.055427
+   2 h      -0.000000  -1.941605  -1.887945    0.000000   0.015315  -0.005146
+   3 c      -0.000000  -0.026764  -1.175622   -0.000000   0.016493   0.034931
+   4 o       0.000000   0.191973   1.239219    0.000000  -0.039294   0.025643
+
+ string: finished bead  15 energy=       -113.707887
+
+ string: running bead                    16
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000016.movecs
+  output vectors  = ./h2co_zts_par_dat_000016.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     113.9s
+
+
+ Starting SCF solution at     113.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.720715231941
+      One-electron energy =   -217.159085325541
+      Two-electron energy =     72.004986547812
+ Nuclear repulsion energy =     31.433383545788
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.970145   0.341878    0.000000  -0.000175  -0.072575
+   2 h       0.000000  -1.941908  -1.887571   -0.000000   0.023683  -0.007988
+   3 c      -0.000000  -0.030837  -1.213699    0.000000   0.019452   0.044077
+   4 o       0.000000   0.228025   1.213687   -0.000000  -0.042960   0.036486
+
+ string: finished bead  16 energy=       -113.720715
+
+ string: running bead                    17
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000017.movecs
+  output vectors  = ./h2co_zts_par_dat_000017.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     113.9s
+
+
+ Starting SCF solution at     113.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.735258416760
+      One-electron energy =   -217.160907299600
+      Two-electron energy =     71.982114944233
+ Nuclear repulsion energy =     31.443533938607
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.967007   0.506597    0.000000  -0.012570  -0.071796
+   2 h       0.000000  -1.942153  -1.887223    0.000000   0.027676  -0.009334
+   3 c       0.000000  -0.030242  -1.243165   -0.000000   0.015802   0.042630
+   4 o      -0.000000   0.239457   1.194595    0.000000  -0.030907   0.038500
+
+ string: finished bead  17 energy=       -113.735258
+
+ string: running bead                    18
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000018.movecs
+  output vectors  = ./h2co_zts_par_dat_000018.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     113.9s
+
+
+ Starting SCF solution at     113.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.748231276616
+      One-electron energy =   -217.150971246460
+      Two-electron energy =     71.968844873291
+ Nuclear repulsion energy =     31.433895096552
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.974201   0.669111   -0.000000  -0.020625  -0.063323
+   2 h      -0.000000  -1.942469  -1.884899    0.000000   0.027245  -0.009455
+   3 c       0.000000  -0.020805  -1.271152    0.000000   0.010637   0.036949
+   4 o       0.000000   0.237513   1.172390   -0.000000  -0.017257   0.035829
+
+ string: finished bead  18 energy=       -113.748231
+
+ string: running bead                    19
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000019.movecs
+  output vectors  = ./h2co_zts_par_dat_000019.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     113.9s
+
+
+ Starting SCF solution at     113.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.758961357978
+      One-electron energy =   -217.121473039147
+      Two-electron energy =     71.955112769030
+ Nuclear repulsion energy =     31.407398912139
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.991217   0.805104   -0.000000  -0.021062  -0.054058
+   2 h       0.000000  -1.942948  -1.882653   -0.000000   0.024329  -0.008595
+   3 c      -0.000000  -0.003863  -1.308848    0.000000   0.006994   0.030943
+   4 o       0.000000   0.236256   1.136131    0.000000  -0.010260   0.031709
+
+ string: finished bead  19 energy=       -113.758961
+
+ string: running bead                    20
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000020.movecs
+  output vectors  = ./h2co_zts_par_dat_000020.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     113.9s
+
+
+ Starting SCF solution at     113.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.767723812735
+      One-electron energy =   -217.075323102756
+      Two-electron energy =     71.937333749799
+ Nuclear repulsion energy =     31.370265540223
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.002108   0.933521    0.000000  -0.016990  -0.044581
+   2 h       0.000000  -1.943268  -1.881948   -0.000000   0.020217  -0.007090
+   3 c      -0.000000   0.015797  -1.349982    0.000000   0.004729   0.025323
+   4 o      -0.000000   0.230715   1.094840   -0.000000  -0.007956   0.026348
+
+ string: finished bead  20 energy=       -113.767724
+
+ string: running bead                    21
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000021.movecs
+  output vectors  = ./h2co_zts_par_dat_000021.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     113.9s
+
+
+ Starting SCF solution at     113.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.774592932350
+      One-electron energy =   -217.002750123951
+      Two-electron energy =     71.908834035683
+ Nuclear repulsion energy =     31.319323155917
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.005498   1.058925    0.000000  -0.011591  -0.034361
+   2 h       0.000000  -1.943534  -1.881325    0.000000   0.015513  -0.005324
+   3 c      -0.000000   0.036784  -1.392711    0.000000   0.003157   0.019661
+   4 o      -0.000000   0.226670   1.051842   -0.000000  -0.007078   0.020024
+
+ string: finished bead  21 energy=       -113.774593
+
+ string: running bead                    22
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000022.movecs
+  output vectors  = ./h2co_zts_par_dat_000022.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     113.9s
+
+
+ Starting SCF solution at     113.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.779512106545
+      One-electron energy =   -216.900656822938
+      Two-electron energy =     71.867428353693
+ Nuclear repulsion energy =     31.253716362701
+
+        Time for solution =      0.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.999625   1.181127   -0.000000  -0.006677  -0.023458
+   2 h       0.000000  -1.943871  -1.880642    0.000000   0.010675  -0.003325
+   3 c      -0.000000   0.057982  -1.437574    0.000000   0.001924   0.013581
+   4 o      -0.000000   0.225501   1.007677   -0.000000  -0.005922   0.013201
+
+ string: finished bead  22 energy=       -113.779512
+
+ string: running bead                    23
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000023.movecs
+  output vectors  = ./h2co_zts_par_dat_000023.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     113.9s
+
+
+ Starting SCF solution at     113.9s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.782493873751
+      One-electron energy =   -216.755996946817
+      Two-electron energy =     71.806919005135
+ Nuclear repulsion energy =     31.166584067930
+
+        Time for solution =      0.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.979963   1.309304   -0.000000  -0.002700  -0.012016
+   2 h      -0.000000  -1.944080  -1.880169    0.000000   0.005679  -0.001340
+   3 c      -0.000000   0.078780  -1.479802    0.000000   0.000864   0.006977
+   4 o       0.000000   0.224065   0.968082   -0.000000  -0.003844   0.006379
+
+ string: finished bead  23 energy=       -113.782494
+
+ string: gmax,grms,xrms,xmax=  0.11073710236810452        2.7065768724339471E-002   6.2204285260444620E-004   6.9877124296864827E-003
+@zts    28   0.000622   0.006988   -113.8663312   -113.7013293   -113.7835161   -113.7003378   -113.7776440    116.6
+ string: Path Energy #                   28
+ string:                     1  -113.86633121957185     
+ string:                     2  -113.86476156257010     
+ string:                     3  -113.86049188970132     
+ string:                     4  -113.85383273768187     
+ string:                     5  -113.84449536085774     
+ string:                     6  -113.83195030792683     
+ string:                     7  -113.81586654947444     
+ string:                     8  -113.79654226176868     
+ string:                     9  -113.77489458249241     
+ string:                    10  -113.75205175871589     
+ string:                    11  -113.72986347808597     
+ string:                    12  -113.71181402737804     
+ string:                    13  -113.70132934363917     
+ string:                    14  -113.70033778600400     
+ string:                    15  -113.70788741718088     
+ string:                    16  -113.72071523194143     
+ string:                    17  -113.73525841676025     
+ string:                    18  -113.74823127661628     
+ string:                    19  -113.75896135797831     
+ string:                    20  -113.76772381273479     
+ string:                    21  -113.77459293235000     
+ string:                    22  -113.77951210654464     
+ string:                    23  -113.78249387375149     
+ string:                    24  -113.78351608545202     
+ string: iteration #                   29
+ string: Damped Verlet step, stepsize=   2.5000000000000005E-002
+ string: running bead                     2
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = ./h2co_zts_par_dat_000002.movecs
+  output vectors  = ./h2co_zts_par_dat_000002.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     116.6s
+
+
+ Starting SCF solution at     116.6s
+
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -113.864761383983
+      One-electron energy =   -218.219975402475
+      Two-electron energy =     72.595743117692
+ Nuclear repulsion energy =     31.759470900801
+
+        Time for solution =      0.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.833925  -1.884460    0.000000   0.008175   0.011940
+   2 h      -0.000000  -1.791092  -2.023303    0.000000  -0.015047  -0.001461
+   3 c      -0.000000   0.000597  -0.933704   -0.000000  -0.000222  -0.007325
+   4 o      -0.000000  -0.000042   1.306394   -0.000000   0.007093  -0.003153
+
+ string: finished bead   2 energy=       -113.864761
+ string: running bead                     3
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000003.movecs
+  output vectors  = ./h2co_zts_par_dat_000003.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     116.6s
+
+
+ Starting SCF solution at     116.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.860491092617
+      One-electron energy =   -218.273087247713
+      Two-electron energy =     72.638460648810
+ Nuclear repulsion energy =     31.774135506286
+
+        Time for solution =      0.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.902243  -1.753814    0.000000   0.014726   0.023419
+   2 h      -0.000000  -1.846655  -1.984847    0.000000  -0.027464   0.000351
+   3 c      -0.000000   0.000621  -0.933694   -0.000000   0.000626  -0.011999
+   4 o      -0.000000  -0.000351   1.304513   -0.000000   0.012112  -0.011771
+
+ string: finished bead   3 energy=       -113.860491
+
+ string: running bead                     4
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000004.movecs
+  output vectors  = ./h2co_zts_par_dat_000004.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     116.6s
+
+
+ Starting SCF solution at     116.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.853830631732
+      One-electron energy =   -218.379094418122
+      Two-electron energy =     72.708664621960
+ Nuclear repulsion energy =     31.816599164431
+
+        Time for solution =      0.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.958432  -1.613280    0.000000   0.017660   0.036497
+   2 h      -0.000000  -1.891474  -1.938534   -0.000000  -0.035651   0.004218
+   3 c       0.000000   0.000687  -0.933795   -0.000000   0.000255  -0.019579
+   4 o      -0.000000  -0.000791   1.303598   -0.000000   0.017736  -0.021136
+
+ string: finished bead   4 energy=       -113.853831
+
+ string: running bead                     5
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000005.movecs
+  output vectors  = ./h2co_zts_par_dat_000005.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     116.6s
+
+
+ Starting SCF solution at     116.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.844491151610
+      One-electron energy =   -218.484301868443
+      Two-electron energy =     72.780531534786
+ Nuclear repulsion energy =     31.859279182047
+
+        Time for solution =      0.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.005236  -1.451635    0.000000   0.016314   0.051813
+   2 h      -0.000000  -1.920173  -1.903710   -0.000000  -0.040797   0.008011
+   3 c       0.000000   0.001919  -0.936710   -0.000000  -0.001156  -0.030772
+   4 o       0.000000  -0.000898   1.303254    0.000000   0.025639  -0.029052
+
+ string: finished bead   5 energy=       -113.844491
+
+ string: running bead                     6
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000006.movecs
+  output vectors  = ./h2co_zts_par_dat_000006.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     116.6s
+
+
+ Starting SCF solution at     116.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.831943655524
+      One-electron energy =   -218.563918186256
+      Two-electron energy =     72.841010123286
+ Nuclear repulsion energy =     31.890964407446
+
+        Time for solution =      0.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.044022  -1.268261   -0.000000   0.010995   0.068467
+   2 h      -0.000000  -1.933991  -1.887348   -0.000000  -0.044454   0.010518
+   3 c       0.000000   0.006997  -0.942642    0.000000  -0.002570  -0.043125
+   4 o       0.000000  -0.000923   1.302976    0.000000   0.036028  -0.035860
+
+ string: finished bead   6 energy=       -113.831944
+
+ string: running bead                     7
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000007.movecs
+  output vectors  = ./h2co_zts_par_dat_000007.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     116.6s
+
+
+ Starting SCF solution at     116.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.815857321585
+      One-electron energy =   -218.598146176318
+      Two-electron energy =     72.879152973892
+ Nuclear repulsion energy =     31.903135880841
+
+        Time for solution =      0.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.072283  -1.069377    0.000000   0.002943   0.084835
+   2 h      -0.000000  -1.936949  -1.885622   -0.000000  -0.046768   0.011845
+   3 c       0.000000   0.014829  -0.951975   -0.000000  -0.004415  -0.055106
+   4 o       0.000000  -0.001066   1.302563    0.000000   0.048240  -0.041574
+
+ string: finished bead   7 energy=       -113.815857
+
+ string: running bead                     8
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000008.movecs
+  output vectors  = ./h2co_zts_par_dat_000008.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     116.6s
+
+
+ Starting SCF solution at     116.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.796529506004
+      One-electron energy =   -218.568647223084
+      Two-electron energy =     72.883847712874
+ Nuclear repulsion energy =     31.888270004205
+
+        Time for solution =      0.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.080950  -0.869553   -0.000000  -0.006116   0.098976
+   2 h      -0.000000  -1.940046  -1.887104    0.000000  -0.047169   0.012566
+   3 c      -0.000000   0.017560  -0.964894   -0.000000  -0.007374  -0.065926
+   4 o       0.000000  -0.000793   1.302639    0.000000   0.060659  -0.045616
+
+ string: finished bead   8 energy=       -113.796530
+
+ string: running bead                     9
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000009.movecs
+  output vectors  = ./h2co_zts_par_dat_000009.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     116.6s
+
+
+ Starting SCF solution at     116.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.774879260441
+      One-electron energy =   -218.462929247553
+      Two-electron energy =     72.845957753254
+ Nuclear repulsion energy =     31.842092233857
+
+        Time for solution =      0.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.074958  -0.671659   -0.000000  -0.014267   0.108613
+   2 h       0.000000  -1.940404  -1.887628   -0.000000  -0.045390   0.012683
+   3 c      -0.000000   0.017642  -0.977965    0.000000  -0.011433  -0.073935
+   4 o       0.000000   0.002404   1.306793   -0.000000   0.071090  -0.047361
+
+ string: finished bead   9 energy=       -113.774879
+
+ string: running bead                    10
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000010.movecs
+  output vectors  = ./h2co_zts_par_dat_000010.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     116.6s
+
+
+ Starting SCF solution at     116.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.752034180771
+      One-electron energy =   -218.278121540670
+      Two-electron energy =     72.761074559625
+ Nuclear repulsion energy =     31.765012800274
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.056221  -0.480060   -0.000000  -0.019322   0.110734
+   2 h      -0.000000  -1.940669  -1.888031    0.000000  -0.041122   0.012106
+   3 c      -0.000000   0.012927  -0.993418    0.000000  -0.015873  -0.076696
+   4 o       0.000000   0.007566   1.312615   -0.000000   0.076317  -0.046144
+
+ string: finished bead  10 energy=       -113.752034
+
+ string: running bead                    11
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000011.movecs
+  output vectors  = ./h2co_zts_par_dat_000011.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     116.6s
+
+
+ Starting SCF solution at     116.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.729845642368
+      One-electron energy =   -218.034374079775
+      Two-electron energy =     72.635181355831
+ Nuclear repulsion energy =     31.669347081576
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.029781  -0.297646   -0.000000  -0.019103   0.100733
+   2 h       0.000000  -1.940860  -1.888317   -0.000000  -0.033813   0.010618
+   3 c      -0.000000   0.004110  -1.012977    0.000000  -0.018719  -0.070156
+   4 o       0.000000   0.017359   1.317171    0.000000   0.071635  -0.041195
+
+ string: finished bead  11 energy=       -113.729846
+
+ string: running bead                    12
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000012.movecs
+  output vectors  = ./h2co_zts_par_dat_000012.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     116.6s
+
+
+ Starting SCF solution at     116.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.711793999222
+      One-electron energy =   -217.762099545791
+      Two-electron energy =     72.479370621849
+ Nuclear repulsion energy =     31.570934924720
+
+        Time for solution =      0.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.008564  -0.148879    0.000000  -0.012319   0.073887
+   2 h      -0.000000  -1.940894  -1.888276   -0.000000  -0.023322   0.007982
+   3 c      -0.000000  -0.003305  -1.046294    0.000000  -0.016582  -0.050934
+   4 o       0.000000   0.048758   1.308871   -0.000000   0.052224  -0.030934
+
+ string: finished bead  12 energy=       -113.711794
+
+ string: running bead                    13
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000013.movecs
+  output vectors  = ./h2co_zts_par_dat_000013.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     116.7s
+
+
+ Starting SCF solution at     116.7s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.701319283661
+      One-electron energy =   -217.500517128306
+      Two-electron energy =     72.311687719224
+ Nuclear repulsion energy =     31.487510125420
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.992072  -0.022480    0.000000  -0.001756   0.030575
+   2 h      -0.000000  -1.941237  -1.887953    0.000000  -0.010311   0.003906
+   3 c      -0.000000  -0.011403  -1.087288   -0.000000  -0.007217  -0.020458
+   4 o       0.000000   0.092689   1.291589   -0.000000   0.019284  -0.014023
+
+ string: finished bead  13 energy=       -113.701319
+
+ string: running bead                    14
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000014.movecs
+  output vectors  = ./h2co_zts_par_dat_000014.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     116.6s
+
+
+ Starting SCF solution at     116.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.700343090058
+      One-electron energy =   -217.299665606419
+      Two-electron energy =     72.162207355623
+ Nuclear repulsion energy =     31.437115160738
+
+        Time for solution =      1.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.980539   0.090512   -0.000000   0.006328  -0.018096
+   2 h       0.000000  -1.941305  -1.887944   -0.000000   0.003509  -0.000948
+   3 c      -0.000000  -0.019779  -1.132321    0.000000   0.006130   0.011992
+   4 o       0.000000   0.144574   1.266846    0.000000  -0.015966   0.007052
+
+ string: finished bead  14 energy=       -113.700343
+
+ string: running bead                    15
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000015.movecs
+  output vectors  = ./h2co_zts_par_dat_000015.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     116.6s
+
+
+ Starting SCF solution at     116.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.707898458909
+      One-electron energy =   -217.190450796512
+      Two-electron energy =     72.059051048014
+ Nuclear repulsion energy =     31.423501289589
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.974133   0.207768    0.000000   0.007355  -0.055456
+   2 h      -0.000000  -1.941604  -1.887945    0.000000   0.015315  -0.005199
+   3 c      -0.000000  -0.026746  -1.175539   -0.000000   0.016522   0.034998
+   4 o       0.000000   0.192658   1.239271    0.000000  -0.039192   0.025657
+
+ string: finished bead  15 energy=       -113.707898
+
+ string: running bead                    16
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000016.movecs
+  output vectors  = ./h2co_zts_par_dat_000016.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     116.7s
+
+
+ Starting SCF solution at     116.7s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.720726247826
+      One-electron energy =   -217.156251171030
+      Two-electron energy =     72.003729748045
+ Nuclear repulsion energy =     31.431795175160
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.970936   0.341679    0.000000  -0.000058  -0.072579
+   2 h       0.000000  -1.941907  -1.887572   -0.000000   0.023689  -0.008037
+   3 c      -0.000000  -0.030831  -1.213642   -0.000000   0.019372   0.044053
+   4 o       0.000000   0.228709   1.213725   -0.000000  -0.043002   0.036562
+
+ string: finished bead  16 energy=       -113.720726
+
+ string: running bead                    17
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000017.movecs
+  output vectors  = ./h2co_zts_par_dat_000017.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     116.6s
+
+
+ Starting SCF solution at     116.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.735272314598
+      One-electron energy =   -217.158276466014
+      Two-electron energy =     71.980946061964
+ Nuclear repulsion energy =     31.442058089452
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.967820   0.506368    0.000000  -0.012463  -0.071789
+   2 h       0.000000  -1.942152  -1.887216    0.000000   0.027686  -0.009384
+   3 c       0.000000  -0.030244  -1.243121   -0.000000   0.015721   0.042606
+   4 o      -0.000000   0.240192   1.194614    0.000000  -0.030944   0.038567
+
+ string: finished bead  17 energy=       -113.735272
+
+ string: running bead                    18
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000018.movecs
+  output vectors  = ./h2co_zts_par_dat_000018.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     116.6s
+
+
+ Starting SCF solution at     116.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.748234764376
+      One-electron energy =   -217.152002680476
+      Two-electron energy =     71.969297492093
+ Nuclear repulsion energy =     31.434470424008
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.973932   0.668743   -0.000000  -0.020690  -0.063296
+   2 h      -0.000000  -1.942655  -1.885703    0.000000   0.027255  -0.009485
+   3 c       0.000000  -0.021111  -1.271589    0.000000   0.010590   0.036996
+   4 o       0.000000   0.237356   1.171883   -0.000000  -0.017156   0.035786
+
+ string: finished bead  18 energy=       -113.748235
+
+ string: running bead                    19
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000019.movecs
+  output vectors  = ./h2co_zts_par_dat_000019.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     116.6s
+
+
+ Starting SCF solution at     116.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.758963044981
+      One-electron energy =   -217.122855370837
+      Two-electron energy =     71.955736436961
+ Nuclear repulsion energy =     31.408155888896
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.988445   0.807958   -0.000000  -0.021153  -0.054042
+   2 h       0.000000  -1.943419  -1.883014   -0.000000   0.024408  -0.008578
+   3 c      -0.000000  -0.004991  -1.307630    0.000000   0.006868   0.030938
+   4 o       0.000000   0.233450   1.137518    0.000000  -0.010123   0.031682
+
+ string: finished bead  19 energy=       -113.758963
+
+ string: running bead                    20
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000020.movecs
+  output vectors  = ./h2co_zts_par_dat_000020.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     116.6s
+
+
+ Starting SCF solution at     116.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.767727589824
+      One-electron energy =   -217.074770559867
+      Two-electron energy =     71.937099430546
+ Nuclear repulsion energy =     31.369943539497
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.001257   0.934627    0.000000  -0.017025  -0.044552
+   2 h       0.000000  -1.943700  -1.881546   -0.000000   0.020325  -0.007093
+   3 c      -0.000000   0.014995  -1.349250    0.000000   0.004564   0.025259
+   4 o      -0.000000   0.229923   1.095658    0.000000  -0.007864   0.026386
+
+ string: finished bead  20 energy=       -113.767728
+
+ string: running bead                    21
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000021.movecs
+  output vectors  = ./h2co_zts_par_dat_000021.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     116.6s
+
+
+ Starting SCF solution at     116.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.774605277312
+      One-electron energy =   -217.001032269519
+      Two-electron energy =     71.908065520018
+ Nuclear repulsion energy =     31.318361472189
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.005671   1.059686    0.000000  -0.011609  -0.034302
+   2 h       0.000000  -1.944314  -1.880155    0.000000   0.015569  -0.005375
+   3 c      -0.000000   0.035911  -1.391745    0.000000   0.003005   0.019613
+   4 o      -0.000000   0.226881   1.052809   -0.000000  -0.006965   0.020063
+
+ string: finished bead  21 energy=       -113.774605
+
+ string: running bead                    22
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000022.movecs
+  output vectors  = ./h2co_zts_par_dat_000022.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     116.6s
+
+
+ Starting SCF solution at     116.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.779525628572
+      One-electron energy =   -216.898191280907
+      Two-electron energy =     71.866317642592
+ Nuclear repulsion energy =     31.252348009744
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.000215   1.181845   -0.000000  -0.006686  -0.023383
+   2 h       0.000000  -1.944651  -1.879473    0.000000   0.010729  -0.003402
+   3 c      -0.000000   0.057122  -1.436658    0.000000   0.001734   0.013535
+   4 o      -0.000000   0.226089   1.008592   -0.000000  -0.005778   0.013250
+
+ string: finished bead  22 energy=       -113.779526
+
+ string: running bead                    23
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000023.movecs
+  output vectors  = ./h2co_zts_par_dat_000023.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     116.6s
+
+
+ Starting SCF solution at     116.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.782501367594
+      One-electron energy =   -216.753801185814
+      Two-electron energy =     71.805959904556
+ Nuclear repulsion energy =     31.165339913664
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.980860   1.309638   -0.000000  -0.002679  -0.011931
+   2 h      -0.000000  -1.944860  -1.879000    0.000000   0.005766  -0.001411
+   3 c      -0.000000   0.077863  -1.479146    0.000000   0.000644   0.006936
+   4 o       0.000000   0.224855   0.968725   -0.000000  -0.003731   0.006405
+
+ string: finished bead  23 energy=       -113.782501
+
+ string: gmax,grms,xrms,xmax=  0.11073424762860040        2.7064913188169913E-002   4.7657773775480554E-004   9.3646566208390493E-003
+ string: switching to fixed  point, stepsize=   2.5000000000000005E-002
+@zts    29   0.000477   0.009365   -113.8663312   -113.7013193   -113.7835161   -113.7003431   -113.7776426    119.5
+ string: Path Energy #                   29
+ string:                     1  -113.86633121957185     
+ string:                     2  -113.86476138398254     
+ string:                     3  -113.86049109261705     
+ string:                     4  -113.85383063173177     
+ string:                     5  -113.84449115160994     
+ string:                     6  -113.83194365552396     
+ string:                     7  -113.81585732158473     
+ string:                     8  -113.79652950600433     
+ string:                     9  -113.77487926044125     
+ string:                    10  -113.75203418077072     
+ string:                    11  -113.72984564236813     
+ string:                    12  -113.71179399922153     
+ string:                    13  -113.70131928366092     
+ string:                    14  -113.70034309005814     
+ string:                    15  -113.70789845890906     
+ string:                    16  -113.72072624782598     
+ string:                    17  -113.73527231459835     
+ string:                    18  -113.74823476437575     
+ string:                    19  -113.75896304498075     
+ string:                    20  -113.76772758982376     
+ string:                    21  -113.77460527731176     
+ string:                    22  -113.77952562857212     
+ string:                    23  -113.78250136759438     
+ string:                    24  -113.78351608545202     
+ string: iteration #                   30
+ string: Fixed Point step
+ string: <g|s>=   8.7901143105980854E-003
+ string: <s|s>=   8.7901143105980854E-003
+ string: running bead                     2
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = ./h2co_zts_par_dat_000002.movecs
+  output vectors  = ./h2co_zts_par_dat_000002.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     119.5s
+
+
+ Starting SCF solution at     119.5s
+
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -113.864761141640
+      One-electron energy =   -218.222606819593
+      Two-electron energy =     72.597006384148
+ Nuclear repulsion energy =     31.760839293805
+
+        Time for solution =      0.4s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.834248  -1.884127    0.000000   0.008187   0.011943
+   2 h      -0.000000  -1.790788  -2.023082    0.000000  -0.015021  -0.001428
+   3 c      -0.000000   0.000799  -0.933522   -0.000000  -0.000253  -0.007232
+   4 o      -0.000000  -0.000025   1.306463   -0.000000   0.007087  -0.003283
+
+ string: finished bead   2 energy=       -113.864761
+ string: running bead                     3
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000003.movecs
+  output vectors  = ./h2co_zts_par_dat_000003.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     119.5s
+
+
+ Starting SCF solution at     119.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.860489796721
+      One-electron energy =   -218.274823162912
+      Two-electron energy =     72.639343071295
+ Nuclear repulsion energy =     31.774990294896
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.902788  -1.753489    0.000000   0.014727   0.023440
+   2 h      -0.000000  -1.845998  -1.984809    0.000000  -0.027397   0.000414
+   3 c      -0.000000   0.000997  -0.933786   -0.000000   0.000560  -0.012041
+   4 o      -0.000000  -0.000260   1.304408   -0.000000   0.012110  -0.011813
+
+ string: finished bead   3 energy=       -113.860490
+
+ string: running bead                     4
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000004.movecs
+  output vectors  = ./h2co_zts_par_dat_000004.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     119.5s
+
+
+ Starting SCF solution at     119.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.853817269023
+      One-electron energy =   -218.379977862484
+      Two-electron energy =     72.709181455285
+ Nuclear repulsion energy =     31.816979138176
+
+        Time for solution =      0.4s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.958825  -1.613202    0.000000   0.017641   0.036552
+   2 h      -0.000000  -1.890971  -1.937985   -0.000000  -0.035570   0.004295
+   3 c       0.000000   0.001118  -0.933934   -0.000000   0.000175  -0.019734
+   4 o      -0.000000   0.000054   1.303535   -0.000000   0.017754  -0.021113
+
+ string: finished bead   4 energy=       -113.853817
+
+ string: running bead                     5
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000005.movecs
+  output vectors  = ./h2co_zts_par_dat_000005.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     119.5s
+
+
+ Starting SCF solution at     119.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.844454541529
+      One-electron energy =   -218.485628966498
+      Two-electron energy =     72.781276040257
+ Nuclear repulsion energy =     31.859898384712
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.005990  -1.450944    0.000000   0.016251   0.051909
+   2 h      -0.000000  -1.919203  -1.903624   -0.000000  -0.040731   0.008059
+   3 c       0.000000   0.002652  -0.936849   -0.000000  -0.001215  -0.030913
+   4 o       0.000000  -0.000049   1.303182    0.000000   0.025695  -0.029055
+
+ string: finished bead   5 energy=       -113.844455
+
+ string: running bead                     6
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000006.movecs
+  output vectors  = ./h2co_zts_par_dat_000006.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     119.5s
+
+
+ Starting SCF solution at     119.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.831874561810
+      One-electron energy =   -218.565839976227
+      Two-electron energy =     72.842045288539
+ Nuclear repulsion energy =     31.891920125878
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.044053  -1.267890   -0.000000   0.010916   0.068578
+   2 h      -0.000000  -1.933826  -1.887237   -0.000000  -0.044400   0.010551
+   3 c       0.000000   0.007118  -0.942968    0.000000  -0.002627  -0.043199
+   4 o       0.000000  -0.000217   1.302689    0.000000   0.036112  -0.035930
+
+ string: finished bead   6 energy=       -113.831875
+
+ string: running bead                     7
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000007.movecs
+  output vectors  = ./h2co_zts_par_dat_000007.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     119.5s
+
+
+ Starting SCF solution at     119.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.815759733536
+      One-electron energy =   -218.599955293213
+      Two-electron energy =     72.880121148788
+ Nuclear repulsion energy =     31.904074410888
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.072789  -1.068547    0.000000   0.002847   0.084945
+   2 h      -0.000000  -1.936199  -1.885605   -0.000000  -0.046714   0.011863
+   3 c       0.000000   0.015431  -0.952154   -0.000000  -0.004471  -0.055149
+   4 o       0.000000  -0.000075   1.302430    0.000000   0.048338  -0.041658
+
+ string: finished bead   7 energy=       -113.815760
+
+ string: running bead                     8
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000008.movecs
+  output vectors  = ./h2co_zts_par_dat_000008.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     119.5s
+
+
+ Starting SCF solution at     119.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.796402866870
+      One-electron energy =   -218.569797646639
+      Two-electron energy =     72.884462146475
+ Nuclear repulsion energy =     31.888932633294
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.080864  -0.869332   -0.000000  -0.006191   0.099070
+   2 h      -0.000000  -1.940104  -1.886714    0.000000  -0.047107   0.012589
+   3 c       0.000000   0.017596  -0.965223   -0.000000  -0.007444  -0.065953
+   4 o       0.000000   0.000261   1.302396    0.000000   0.060742  -0.045706
+
+ string: finished bead   8 energy=       -113.796403
+
+ string: running bead                     9
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000009.movecs
+  output vectors  = ./h2co_zts_par_dat_000009.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     119.5s
+
+
+ Starting SCF solution at     119.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.774826196179
+      One-electron energy =   -218.463666887527
+      Two-electron energy =     72.846300023734
+ Nuclear repulsion energy =     31.842540667613
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.074286  -0.671649   -0.000000  -0.014286   0.108636
+   2 h       0.000000  -1.941111  -1.886842   -0.000000  -0.045336   0.012697
+   3 c      -0.000000   0.017004  -0.977773    0.000000  -0.011488  -0.073909
+   4 o       0.000000   0.002666   1.307031   -0.000000   0.071110  -0.047424
+
+ string: finished bead   9 energy=       -113.774826
+
+ string: running bead                    10
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000010.movecs
+  output vectors  = ./h2co_zts_par_dat_000010.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     119.5s
+
+
+ Starting SCF solution at     119.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.752093709820
+      One-electron energy =   -218.279543101738
+      Two-electron energy =     72.761733952794
+ Nuclear repulsion energy =     31.765715439124
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.054964  -0.477987   -0.000000  -0.019383   0.110738
+   2 h      -0.000000  -1.941171  -1.887192    0.000000  -0.041105   0.012093
+   3 c      -0.000000   0.011895  -0.991655    0.000000  -0.015862  -0.076688
+   4 o       0.000000   0.005636   1.314306   -0.000000   0.076350  -0.046144
+
+ string: finished bead  10 energy=       -113.752094
+
+ string: running bead                    11
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000011.movecs
+  output vectors  = ./h2co_zts_par_dat_000011.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     119.5s
+
+
+ Starting SCF solution at     119.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.729920507804
+      One-electron energy =   -218.035796445900
+      Two-electron energy =     72.635901557621
+ Nuclear repulsion energy =     31.669974380475
+
+        Time for solution =      1.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.028546  -0.295211    0.000000  -0.019178   0.100785
+   2 h       0.000000  -1.941194  -1.887408   -0.000000  -0.033822   0.010610
+   3 c      -0.000000   0.003217  -1.010907    0.000000  -0.018707  -0.070202
+   4 o       0.000000   0.015203   1.319156   -0.000000   0.071706  -0.041194
+
+ string: finished bead  11 energy=       -113.729921
+
+ string: running bead                    12
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000012.movecs
+  output vectors  = ./h2co_zts_par_dat_000012.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     119.5s
+
+
+ Starting SCF solution at     119.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.711860415764
+      One-electron energy =   -217.763639428099
+      Two-electron energy =     72.480243970255
+ Nuclear repulsion energy =     31.571535042080
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.007414  -0.147378    0.000000  -0.012397   0.074038
+   2 h      -0.000000  -1.941494  -1.887299   -0.000000  -0.023355   0.007990
+   3 c      -0.000000  -0.004205  -1.044566    0.000000  -0.016607  -0.051048
+   4 o       0.000000   0.047046   1.310510   -0.000000   0.052359  -0.030980
+
+ string: finished bead  12 energy=       -113.711860
+
+ string: running bead                    13
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000013.movecs
+  output vectors  = ./h2co_zts_par_dat_000013.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     119.6s
+
+
+ Starting SCF solution at     119.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.701349857851
+      One-electron energy =   -217.501873671407
+      Two-electron energy =     72.312557124495
+ Nuclear repulsion energy =     31.487966689062
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.991291  -0.021839    0.000000  -0.001839   0.030815
+   2 h      -0.000000  -1.941761  -1.887074    0.000000  -0.010363   0.003926
+   3 c      -0.000000  -0.012035  -1.085970   -0.000000  -0.007283  -0.020629
+   4 o       0.000000   0.091622   1.292822   -0.000000   0.019485  -0.014111
+
+ string: finished bead  13 energy=       -113.701350
+
+ string: running bead                    14
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000014.movecs
+  output vectors  = ./h2co_zts_par_dat_000014.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     119.5s
+
+
+ Starting SCF solution at     119.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.700328271771
+      One-electron energy =   -217.300506482634
+      Two-electron energy =     72.162811084255
+ Nuclear repulsion energy =     31.437367126608
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.979695   0.091409   -0.000000   0.006287  -0.017911
+   2 h       0.000000  -1.941805  -1.887128   -0.000000   0.003469  -0.000931
+   3 c      -0.000000  -0.020411  -1.131010    0.000000   0.006065   0.011875
+   4 o       0.000000   0.143434   1.268112    0.000000  -0.015821   0.006967
+
+ string: finished bead  14 energy=       -113.700328
+
+ string: running bead                    15
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000015.movecs
+  output vectors  = ./h2co_zts_par_dat_000015.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     119.5s
+
+
+ Starting SCF solution at     119.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.707838127049
+      One-electron energy =   -217.190863146906
+      Two-electron energy =     72.059492347439
+ Nuclear repulsion energy =     31.423532672419
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.974080   0.207566    0.000000   0.007352  -0.055304
+   2 h      -0.000000  -1.941975  -1.886845    0.000000   0.015265  -0.005185
+   3 c      -0.000000  -0.027005  -1.174478   -0.000000   0.016480   0.034908
+   4 o       0.000000   0.192562   1.240223    0.000000  -0.039097   0.025581
+
+ string: finished bead  15 energy=       -113.707838
+
+ string: running bead                    16
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000016.movecs
+  output vectors  = ./h2co_zts_par_dat_000016.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     119.5s
+
+
+ Starting SCF solution at     119.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.720644373589
+      One-electron energy =   -217.156127639341
+      Two-electron energy =     72.003858155730
+ Nuclear repulsion energy =     31.431625110023
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.971211   0.340768    0.000000  -0.000005  -0.072539
+   2 h       0.000000  -1.942291  -1.886596   -0.000000   0.023644  -0.008036
+   3 c      -0.000000  -0.031012  -1.212955    0.000000   0.019391   0.044036
+   4 o       0.000000   0.229034   1.214272   -0.000000  -0.043030   0.036540
+
+ string: finished bead  16 energy=       -113.720644
+
+ string: running bead                    17
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000017.movecs
+  output vectors  = ./h2co_zts_par_dat_000017.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     119.5s
+
+
+ Starting SCF solution at     119.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.735186297431
+      One-electron energy =   -217.157538028920
+      Two-electron energy =     71.980734034594
+ Nuclear repulsion energy =     31.441617696896
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.968004   0.506182    0.000000  -0.012324  -0.071840
+   2 h       0.000000  -1.942099  -1.886388    0.000000   0.027654  -0.009384
+   3 c       0.000000  -0.030169  -1.242100   -0.000000   0.015770   0.042636
+   4 o      -0.000000   0.240219   1.195584    0.000000  -0.031100   0.038587
+
+ string: finished bead  17 energy=       -113.735186
+
+ string: running bead                    18
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000018.movecs
+  output vectors  = ./h2co_zts_par_dat_000018.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     119.5s
+
+
+ Starting SCF solution at     119.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.748172810987
+      One-electron energy =   -217.150921116421
+      Two-electron energy =     71.968847761278
+ Nuclear repulsion energy =     31.433900544157
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.975081   0.667128   -0.000000  -0.020604  -0.063351
+   2 h      -0.000000  -1.942553  -1.885088    0.000000   0.027242  -0.009504
+   3 c       0.000000  -0.020809  -1.271471    0.000000   0.010643   0.037018
+   4 o       0.000000   0.238628   1.171905   -0.000000  -0.017280   0.035837
+
+ string: finished bead  18 energy=       -113.748173
+
+ string: running bead                    19
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000019.movecs
+  output vectors  = ./h2co_zts_par_dat_000019.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     119.5s
+
+
+ Starting SCF solution at     119.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.758933458535
+      One-electron energy =   -217.121770993842
+      Two-electron energy =     71.955236287570
+ Nuclear repulsion energy =     31.407601247737
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.988793   0.806725   -0.000000  -0.021101  -0.054074
+   2 h       0.000000  -1.942897  -1.884369   -0.000000   0.024399  -0.008597
+   3 c      -0.000000  -0.004563  -1.308515    0.000000   0.006878   0.030954
+   4 o       0.000000   0.233740   1.136676    0.000000  -0.010177   0.031717
+
+ string: finished bead  19 energy=       -113.758933
+
+ string: running bead                    20
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000020.movecs
+  output vectors  = ./h2co_zts_par_dat_000020.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     119.5s
+
+
+ Starting SCF solution at     119.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.767711405645
+      One-electron energy =   -217.073743548432
+      Two-electron energy =     71.936616903268
+ Nuclear repulsion energy =     31.369415239519
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.000179   0.935567    0.000000  -0.016980  -0.044576
+   2 h       0.000000  -1.943315  -1.882723   -0.000000   0.020318  -0.007108
+   3 c      -0.000000   0.015050  -1.349053    0.000000   0.004551   0.025271
+   4 o      -0.000000   0.228738   1.095999   -0.000000  -0.007889   0.026413
+
+ string: finished bead  20 energy=       -113.767711
+
+ string: running bead                    21
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000021.movecs
+  output vectors  = ./h2co_zts_par_dat_000021.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     119.5s
+
+
+ Starting SCF solution at     119.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.774595194107
+      One-electron energy =   -217.000130223390
+      Two-electron energy =     71.907635354962
+ Nuclear repulsion energy =     31.317899674321
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.005087   1.060241   -0.000000  -0.011585  -0.034318
+   2 h       0.000000  -1.943791  -1.881178    0.000000   0.015564  -0.005392
+   3 c      -0.000000   0.036205  -1.391708    0.000000   0.002995   0.019619
+   4 o      -0.000000   0.226272   1.052951   -0.000000  -0.006974   0.020092
+
+ string: finished bead  21 energy=       -113.774595
+
+ string: running bead                    22
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000022.movecs
+  output vectors  = ./h2co_zts_par_dat_000022.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     119.5s
+
+
+ Starting SCF solution at     119.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.779521212996
+      One-electron energy =   -216.897430601286
+      Two-electron energy =     71.865956001021
+ Nuclear repulsion energy =     31.251953387269
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.000391   1.182025   -0.000000  -0.006674  -0.023391
+   2 h       0.000000  -1.944352  -1.879582    0.000000   0.010719  -0.003421
+   3 c      -0.000000   0.057384  -1.436428    0.000000   0.001735   0.013538
+   4 o      -0.000000   0.226236   1.008858    0.000000  -0.005781   0.013274
+
+ string: finished bead  22 energy=       -113.779521
+
+ string: running bead                    23
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000023.movecs
+  output vectors  = ./h2co_zts_par_dat_000023.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     119.5s
+
+
+ Starting SCF solution at     119.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.782500252658
+      One-electron energy =   -216.753361267591
+      Two-electron energy =     71.805744863696
+ Nuclear repulsion energy =     31.165116151237
+
+        Time for solution =      0.4s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.981399   1.309407   -0.000000  -0.002677  -0.011935
+   2 h      -0.000000  -1.944613  -1.878966    0.000000   0.005755  -0.001423
+   3 c      -0.000000   0.078151  -1.479142    0.000000   0.000651   0.006938
+   4 o       0.000000   0.225344   0.968730   -0.000000  -0.003728   0.006420
+
+ string: finished bead  23 energy=       -113.782500
+
+ string: sum0,sum0_old=  0.21119177576128320       0.21102744108880536                         1 F   1.2500000000000002E-002                    1
+ string: s=g
+ string: running bead                     2
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = ./h2co_zts_par_dat_000002.movecs
+  output vectors  = ./h2co_zts_par_dat_000002.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     122.3s
+
+
+ Starting SCF solution at     122.3s
+
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -113.864762970574
+      One-electron energy =   -218.221204885449
+      Two-electron energy =     72.596326503612
+ Nuclear repulsion energy =     31.760115411264
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.833948  -1.884370    0.000000   0.008177   0.011935
+   2 h      -0.000000  -1.791006  -2.023215    0.000000  -0.015027  -0.001446
+   3 c      -0.000000   0.000600  -0.933613   -0.000000  -0.000238  -0.007279
+   4 o      -0.000000  -0.000131   1.306432   -0.000000   0.007088  -0.003209
+
+ string: finished bead   2 energy=       -113.864763
+ string: running bead                     3
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000003.movecs
+  output vectors  = ./h2co_zts_par_dat_000003.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     122.3s
+
+
+ Starting SCF solution at     122.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.860495826570
+      One-electron energy =   -218.273849104120
+      Two-electron energy =     72.638842699955
+ Nuclear repulsion energy =     31.774510577595
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.902265  -1.753594    0.000000   0.014725   0.023416
+   2 h      -0.000000  -1.846476  -1.984682    0.000000  -0.027424   0.000377
+   3 c      -0.000000   0.000614  -0.933544   -0.000000   0.000593  -0.012010
+   4 o      -0.000000  -0.000504   1.304658   -0.000000   0.012106  -0.011783
+
+ string: finished bead   3 energy=       -113.860496
+
+ string: running bead                     4
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000004.movecs
+  output vectors  = ./h2co_zts_par_dat_000004.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     122.3s
+
+
+ Starting SCF solution at     122.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.853836751422
+      One-electron energy =   -218.379380062999
+      Two-electron energy =     72.708822918876
+ Nuclear repulsion energy =     31.816720392700
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.958476  -1.612825    0.000000   0.017649   0.036502
+   2 h      -0.000000  -1.891191  -1.938392   -0.000000  -0.035604   0.004242
+   3 c       0.000000   0.000692  -0.933564   -0.000000   0.000219  -0.019633
+   4 o      -0.000000  -0.001014   1.303860   -0.000000   0.017737  -0.021112
+
+ string: finished bead   4 energy=       -113.853837
+
+ string: running bead                     5
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000005.movecs
+  output vectors  = ./h2co_zts_par_dat_000005.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     122.3s
+
+
+ Starting SCF solution at     122.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.844494928976
+      One-electron energy =   -218.484791615542
+      Two-electron energy =     72.780784561110
+ Nuclear repulsion energy =     31.859512125457
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.005335  -1.450863    0.000000   0.016287   0.051829
+   2 h      -0.000000  -1.919771  -1.903687   -0.000000  -0.040759   0.008021
+   3 c       0.000000   0.001974  -0.936372   -0.000000  -0.001182  -0.030813
+   4 o       0.000000  -0.001220   1.303613    0.000000   0.025653  -0.029037
+
+ string: finished bead   5 energy=       -113.844495
+
+ string: running bead                     6
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000006.movecs
+  output vectors  = ./h2co_zts_par_dat_000006.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     122.3s
+
+
+ Starting SCF solution at     122.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.831943534033
+      One-electron energy =   -218.564714406343
+      Two-electron energy =     72.841396300326
+ Nuclear repulsion energy =     31.891374571984
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.044166  -1.267553   -0.000000   0.010954   0.068482
+   2 h      -0.000000  -1.933463  -1.887854   -0.000000  -0.044425   0.010513
+   3 c       0.000000   0.007109  -0.942583    0.000000  -0.002586  -0.043125
+   4 o       0.000000  -0.001376   1.303031    0.000000   0.036057  -0.035871
+
+ string: finished bead   6 energy=       -113.831944
+
+ string: running bead                     7
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000007.movecs
+  output vectors  = ./h2co_zts_par_dat_000007.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     122.3s
+
+
+ Starting SCF solution at     122.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.815852625934
+      One-electron energy =   -218.599032930870
+      Two-electron energy =     72.879579582170
+ Nuclear repulsion energy =     31.903600722766
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.072550  -1.068438    0.000000   0.002891   0.084849
+   2 h      -0.000000  -1.936205  -1.886179   -0.000000  -0.046744   0.011833
+   3 c       0.000000   0.015116  -0.951830   -0.000000  -0.004421  -0.055091
+   4 o       0.000000  -0.001471   1.302694    0.000000   0.048274  -0.041590
+
+ string: finished bead   7 energy=       -113.815853
+
+ string: running bead                     8
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000008.movecs
+  output vectors  = ./h2co_zts_par_dat_000008.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     122.4s
+
+
+ Starting SCF solution at     122.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.796525643348
+      One-electron energy =   -218.569408534489
+      Two-electron energy =     72.884194972563
+ Nuclear repulsion energy =     31.888687918578
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.081339  -0.868434   -0.000000  -0.006178   0.098980
+   2 h      -0.000000  -1.939069  -1.887653    0.000000  -0.047149   0.012548
+   3 c       0.000000   0.018048  -0.964634   -0.000000  -0.007363  -0.065904
+   4 o       0.000000  -0.001117   1.302883    0.000000   0.060690  -0.045624
+
+ string: finished bead   8 energy=       -113.796526
+
+ string: running bead                     9
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000009.movecs
+  output vectors  = ./h2co_zts_par_dat_000009.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     122.3s
+
+
+ Starting SCF solution at     122.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.774877099658
+      One-electron energy =   -218.463437624998
+      Two-electron energy =     72.846183503887
+ Nuclear repulsion energy =     31.842377021454
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.075441  -0.670094   -0.000000  -0.014329   0.108604
+   2 h       0.000000  -1.939254  -1.887793   -0.000000  -0.045374   0.012663
+   3 c      -0.000000   0.018304  -0.977276    0.000000  -0.011410  -0.073909
+   4 o       0.000000   0.002182   1.307474   -0.000000   0.071113  -0.047357
+
+ string: finished bead   9 energy=       -113.774877
+
+ string: running bead                    10
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000010.movecs
+  output vectors  = ./h2co_zts_par_dat_000010.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     122.3s
+
+
+ Starting SCF solution at     122.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.752021781178
+      One-electron energy =   -218.278407893228
+      Two-electron energy =     72.761192721619
+ Nuclear repulsion energy =     31.765193390431
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.056819  -0.478502   -0.000000  -0.019378   0.110727
+   2 h      -0.000000  -1.939378  -1.888186    0.000000  -0.041104   0.012090
+   3 c      -0.000000   0.013765  -0.992776    0.000000  -0.015863  -0.076694
+   4 o       0.000000   0.007552   1.313265   -0.000000   0.076345  -0.046123
+
+ string: finished bead  10 energy=       -113.752022
+
+ string: running bead                    11
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000011.movecs
+  output vectors  = ./h2co_zts_par_dat_000011.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     122.3s
+
+
+ Starting SCF solution at     122.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.729832753671
+      One-electron energy =   -218.034450314835
+      Two-electron energy =     72.635193103846
+ Nuclear repulsion energy =     31.669424457318
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.030479  -0.296646   -0.000000  -0.019130   0.100716
+   2 h       0.000000  -1.939658  -1.888449   -0.000000  -0.033793   0.010610
+   3 c      -0.000000   0.005012  -1.012609    0.000000  -0.018719  -0.070149
+   4 o       0.000000   0.017724   1.317558    0.000000   0.071642  -0.041177
+
+ string: finished bead  11 energy=       -113.729833
+
+ string: running bead                    12
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000012.movecs
+  output vectors  = ./h2co_zts_par_dat_000012.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     122.4s
+
+
+ Starting SCF solution at     122.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.711794579063
+      One-electron energy =   -217.762304114189
+      Two-electron energy =     72.479461069357
+ Nuclear repulsion energy =     31.571048465770
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.009320  -0.148428    0.000000  -0.012336   0.073883
+   2 h      -0.000000  -1.939826  -1.888371   -0.000000  -0.023310   0.007979
+   3 c      -0.000000  -0.002406  -1.046104    0.000000  -0.016584  -0.050933
+   4 o       0.000000   0.049366   1.309068   -0.000000   0.052231  -0.030928
+
+ string: finished bead  12 energy=       -113.711795
+
+ string: running bead                    13
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000013.movecs
+  output vectors  = ./h2co_zts_par_dat_000013.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     122.4s
+
+
+ Starting SCF solution at     122.4s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.701323125387
+      One-electron energy =   -217.500788114910
+      Two-electron energy =     72.311829042097
+ Nuclear repulsion energy =     31.487635947425
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.992831  -0.022426    0.000000  -0.001776   0.030600
+   2 h      -0.000000  -1.940327  -1.888002    0.000000  -0.010309   0.003907
+   3 c      -0.000000  -0.010564  -1.087206   -0.000000  -0.007227  -0.020476
+   4 o       0.000000   0.093429   1.291668   -0.000000   0.019312  -0.014031
+
+ string: finished bead  13 energy=       -113.701323
+
+ string: running bead                    14
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000014.movecs
+  output vectors  = ./h2co_zts_par_dat_000014.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     122.3s
+
+
+ Starting SCF solution at     122.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.700339215614
+      One-electron energy =   -217.299902617502
+      Two-electron energy =     72.162369074909
+ Nuclear repulsion energy =     31.437194326979
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.981287   0.090292   -0.000000   0.006310  -0.018048
+   2 h       0.000000  -1.940566  -1.887933   -0.000000   0.003501  -0.000945
+   3 c      -0.000000  -0.019041  -1.132292    0.000000   0.006111   0.011960
+   4 o       0.000000   0.145348   1.266856    0.000000  -0.015923   0.007033
+
+ string: finished bead  14 energy=       -113.700339
+
+ string: running bead                    15
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000015.movecs
+  output vectors  = ./h2co_zts_par_dat_000015.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     122.3s
+
+
+ Starting SCF solution at     122.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.707888024327
+      One-electron energy =   -217.190503211726
+      Two-electron energy =     72.059115509281
+ Nuclear repulsion energy =     31.423499678117
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.975268   0.207386    0.000000   0.007346  -0.055431
+   2 h      -0.000000  -1.940623  -1.887880    0.000000   0.015309  -0.005199
+   3 c      -0.000000  -0.025719  -1.175579   -0.000000   0.016513   0.034979
+   4 o       0.000000   0.193874   1.239205    0.000000  -0.039168   0.025650
+
+ string: finished bead  15 energy=       -113.707888
+
+ string: running bead                    16
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000016.movecs
+  output vectors  = ./h2co_zts_par_dat_000016.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     122.3s
+
+
+ Starting SCF solution at     122.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.720708126321
+      One-electron energy =   -217.156175505992
+      Two-electron energy =     72.003735962762
+ Nuclear repulsion energy =     31.431731416910
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.972143   0.341048    0.000000  -0.000054  -0.072570
+   2 h       0.000000  -1.941026  -1.887476   -0.000000   0.023679  -0.008040
+   3 c      -0.000000  -0.029854  -1.213754    0.000000   0.019378   0.044047
+   4 o       0.000000   0.230005   1.213563   -0.000000  -0.043003   0.036563
+
+ string: finished bead  16 energy=       -113.720708
+
+ string: running bead                    17
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000017.movecs
+  output vectors  = ./h2co_zts_par_dat_000017.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     122.3s
+
+
+ Starting SCF solution at     122.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.735248964977
+      One-electron energy =   -217.157908581121
+      Two-electron energy =     71.980811437800
+ Nuclear repulsion energy =     31.441848178344
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.969179   0.505438    0.000000  -0.012430  -0.071802
+   2 h       0.000000  -1.941322  -1.887103    0.000000   0.027673  -0.009390
+   3 c       0.000000  -0.029276  -1.243327   -0.000000   0.015743   0.042609
+   4 o      -0.000000   0.241627   1.194344    0.000000  -0.030985   0.038583
+
+ string: finished bead  17 energy=       -113.735249
+
+ string: running bead                    18
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000018.movecs
+  output vectors  = ./h2co_zts_par_dat_000018.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     122.3s
+
+
+ Starting SCF solution at     122.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.748217988779
+      One-electron energy =   -217.151432299258
+      Two-electron energy =     71.969049997159
+ Nuclear repulsion energy =     31.434164313320
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.975300   0.667919   -0.000000  -0.020656  -0.063311
+   2 h      -0.000000  -1.941819  -1.885600    0.000000   0.027248  -0.009494
+   3 c       0.000000  -0.020163  -1.271769    0.000000   0.010608   0.036998
+   4 o       0.000000   0.238774   1.171661   -0.000000  -0.017200   0.035808
+
+ string: finished bead  18 energy=       -113.748218
+
+ string: running bead                    19
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000019.movecs
+  output vectors  = ./h2co_zts_par_dat_000019.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     122.3s
+
+
+ Starting SCF solution at     122.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.758960416535
+      One-electron energy =   -217.122242002509
+      Two-electron energy =     71.955453699073
+ Nuclear repulsion energy =     31.407827886901
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.989063   0.807511    0.000000  -0.021113  -0.054050
+   2 h       0.000000  -1.942201  -1.884466   -0.000000   0.024402  -0.008581
+   3 c      -0.000000  -0.003913  -1.308511    0.000000   0.006862   0.030939
+   4 o       0.000000   0.233951   1.136707    0.000000  -0.010150   0.031692
+
+ string: finished bead  19 energy=       -113.758960
+
+ string: running bead                    20
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000020.movecs
+  output vectors  = ./h2co_zts_par_dat_000020.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     122.3s
+
+
+ Starting SCF solution at     122.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.767727921144
+      One-electron energy =   -217.074181961758
+      Two-electron energy =     71.936829950672
+ Nuclear repulsion energy =     31.369624089942
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.000659   0.935722    0.000000  -0.016978  -0.044560
+   2 h       0.000000  -1.942482  -1.883179   -0.000000   0.020320  -0.007091
+   3 c      -0.000000   0.015862  -1.349479    0.000000   0.004546   0.025261
+   4 o      -0.000000   0.229193   1.095584    0.000000  -0.007887   0.026390
+
+ string: finished bead  20 energy=       -113.767728
+
+ string: running bead                    21
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000021.movecs
+  output vectors  = ./h2co_zts_par_dat_000021.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     122.3s
+
+
+ Starting SCF solution at     122.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.774604121965
+      One-electron energy =   -217.000524940306
+      Two-electron energy =     71.907831965448
+ Nuclear repulsion energy =     31.318088852893
+
+        Time for solution =      0.4s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.005559   1.060633   -0.000000  -0.011582  -0.034306
+   2 h       0.000000  -1.943013  -1.881234    0.000000   0.015565  -0.005378
+   3 c      -0.000000   0.036968  -1.391743    0.000000   0.002993   0.019613
+   4 o      -0.000000   0.226755   1.052918    0.000000  -0.006977   0.020071
+
+ string: finished bead  21 energy=       -113.774604
+
+ string: running bead                    22
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000022.movecs
+  output vectors  = ./h2co_zts_par_dat_000022.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     122.3s
+
+
+ Starting SCF solution at     122.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.779524961505
+      One-electron energy =   -216.897771493350
+      Two-electron energy =     71.866125198072
+ Nuclear repulsion energy =     31.252121333773
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.001294   1.181690   -0.000000  -0.006678  -0.023382
+   2 h       0.000000  -1.943807  -1.879434    0.000000   0.010722  -0.003412
+   3 c      -0.000000   0.057999  -1.436663   -0.000000   0.001736   0.013534
+   4 o      -0.000000   0.227139   1.008589    0.000000  -0.005779   0.013259
+
+ string: finished bead  22 energy=       -113.779525
+
+ string: running bead                    23
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000023.movecs
+  output vectors  = ./h2co_zts_par_dat_000023.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     122.3s
+
+
+ Starting SCF solution at     122.3s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.782501087913
+      One-electron energy =   -216.753556087509
+      Two-electron energy =     71.805839803348
+ Nuclear repulsion energy =     31.165215196248
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.981908   1.309540   -0.000000  -0.002678  -0.011931
+   2 h      -0.000000  -1.943955  -1.878983    0.000000   0.005760  -0.001416
+   3 c      -0.000000   0.078791  -1.479150    0.000000   0.000647   0.006936
+   4 o       0.000000   0.225881   0.968721   -0.000000  -0.003729   0.006412
+
+ string: finished bead  23 energy=       -113.782501
+
+ string: sum0,sum0_old=  0.21095270420984563       0.21102744108880536                         2 T   1.2500000000000002E-002                    1
+ string: gmax,grms,xrms,xmax=  0.11072717705494539        2.7064269201205075E-002   8.4017797519660880E-004   5.0026833373743498E-003
+@zts    30   0.000840   0.005003   -113.8663312   -113.7013231   -113.7835161   -113.7003392   -113.7776387    125.1
+ string: Path Energy #                   30
+ string:                     1  -113.86633121957185     
+ string:                     2  -113.86476297057398     
+ string:                     3  -113.86049582657023     
+ string:                     4  -113.85383675142219     
+ string:                     5  -113.84449492897585     
+ string:                     6  -113.83194353403266     
+ string:                     7  -113.81585262593450     
+ string:                     8  -113.79652564334812     
+ string:                     9  -113.77487709965763     
+ string:                    10  -113.75202178117841     
+ string:                    11  -113.72983275367108     
+ string:                    12  -113.71179457906298     
+ string:                    13  -113.70132312538746     
+ string:                    14  -113.70033921561367     
+ string:                    15  -113.70788802432747     
+ string:                    16  -113.72070812632053     
+ string:                    17  -113.73524896497717     
+ string:                    18  -113.74821798877949     
+ string:                    19  -113.75896041653455     
+ string:                    20  -113.76772792114424     
+ string:                    21  -113.77460412196450     
+ string:                    22  -113.77952496150466     
+ string:                    23  -113.78250108791298     
+ string:                    24  -113.78351608545202     
+ string: iteration #                   31
+ string: Fixed Point step
+ string: <g|s>=  0.15706287137355721     
+ string: <s|s>=   5537.0428541403162     
+ string: s=g
+ string: running bead                     2
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = ./h2co_zts_par_dat_000002.movecs
+  output vectors  = ./h2co_zts_par_dat_000002.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     125.1s
+
+
+ Starting SCF solution at     125.1s
+
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -113.864761663878
+      One-electron energy =   -218.223803786717
+      Two-electron energy =     72.597576693771
+ Nuclear repulsion energy =     31.761465429067
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.834490  -1.883990    0.000000   0.008191   0.011942
+   2 h      -0.000000  -1.790527  -2.022980    0.000000  -0.015006  -0.001412
+   3 c      -0.000000   0.000996  -0.933432   -0.000000  -0.000268  -0.007189
+   4 o      -0.000000   0.000080   1.306502   -0.000000   0.007083  -0.003341
+
+ string: finished bead   2 energy=       -113.864762
+ string: running bead                     3
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000003.movecs
+  output vectors  = ./h2co_zts_par_dat_000003.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     125.1s
+
+
+ Starting SCF solution at     125.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.860489988180
+      One-electron energy =   -218.275649366294
+      Two-electron energy =     72.639757134314
+ Nuclear repulsion energy =     31.775402243800
+
+        Time for solution =      0.4s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.902857  -1.753151    0.000000   0.014725   0.023448
+   2 h      -0.000000  -1.845857  -1.984608    0.000000  -0.027362   0.000445
+   3 c      -0.000000   0.000991  -0.933636   -0.000000   0.000529  -0.012061
+   4 o      -0.000000  -0.000413   1.304552   -0.000000   0.012108  -0.011832
+
+ string: finished bead   3 energy=       -113.860490
+
+ string: running bead                     4
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000004.movecs
+  output vectors  = ./h2co_zts_par_dat_000004.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     125.1s
+
+
+ Starting SCF solution at     125.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.853812954854
+      One-electron energy =   -218.380439721187
+      Two-electron energy =     72.709441242565
+ Nuclear repulsion energy =     31.817185523768
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.958935  -1.612727    0.000000   0.017623   0.036578
+   2 h      -0.000000  -1.890722  -1.937995   -0.000000  -0.035529   0.004324
+   3 c       0.000000   0.001130  -0.933898   -0.000000   0.000142  -0.019803
+   4 o      -0.000000  -0.000167   1.303603   -0.000000   0.017765  -0.021099
+
+ string: finished bead   4 energy=       -113.853813
+
+ string: running bead                     5
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000005.movecs
+  output vectors  = ./h2co_zts_par_dat_000005.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     125.1s
+
+
+ Starting SCF solution at     125.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.844440227953
+      One-electron energy =   -218.486306352316
+      Two-electron energy =     72.781651025535
+ Nuclear repulsion energy =     31.860215098828
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.006353  -1.450063    0.000000   0.016209   0.051952
+   2 h      -0.000000  -1.918624  -1.903772   -0.000000  -0.040699   0.008072
+   3 c       0.000000   0.002916  -0.936713   -0.000000  -0.001234  -0.030972
+   4 o       0.000000  -0.000175   1.303345    0.000000   0.025725  -0.029052
+
+ string: finished bead   5 energy=       -113.844440
+
+ string: running bead                     6
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000006.movecs
+  output vectors  = ./h2co_zts_par_dat_000006.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     125.1s
+
+
+ Starting SCF solution at     125.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.831849536272
+      One-electron energy =   -218.566724984533
+      Two-electron energy =     72.842507748618
+ Nuclear repulsion energy =     31.892367699642
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.044643  -1.266641   -0.000000   0.010853   0.068628
+   2 h      -0.000000  -1.932906  -1.887546   -0.000000  -0.044377   0.010548
+   3 c       0.000000   0.007640  -0.942728    0.000000  -0.002635  -0.043232
+   4 o       0.000000  -0.000278   1.302941    0.000000   0.036158  -0.035944
+
+ string: finished bead   6 energy=       -113.831850
+
+ string: running bead                     7
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000007.movecs
+  output vectors  = ./h2co_zts_par_dat_000007.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     125.1s
+
+
+ Starting SCF solution at     125.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.815721757342
+      One-electron energy =   -218.600802113784
+      Two-electron energy =     72.880561834308
+ Nuclear repulsion energy =     31.904518522134
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.073462  -1.067237    0.000000   0.002770   0.084993
+   2 h      -0.000000  -1.935071  -1.886170   -0.000000  -0.046692   0.011852
+   3 c       0.000000   0.016113  -0.952036   -0.000000  -0.004473  -0.055172
+   4 o       0.000000  -0.000093   1.302559    0.000000   0.048395  -0.041673
+
+ string: finished bead   7 energy=       -113.815722
+
+ string: running bead                     8
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000008.movecs
+  output vectors  = ./h2co_zts_par_dat_000008.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     125.1s
+
+
+ Starting SCF solution at     125.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.796361162472
+      One-electron energy =   -218.570399002912
+      Two-electron energy =     72.884768484894
+ Nuclear repulsion energy =     31.889269355545
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.081398  -0.867772   -0.000000  -0.006277   0.099102
+   2 h      -0.000000  -1.938956  -1.887250    0.000000  -0.047085   0.012572
+   3 c       0.000000   0.018244  -0.964944   -0.000000  -0.007437  -0.065968
+   4 o       0.000000   0.000067   1.302693    0.000000   0.060799  -0.045706
+
+ string: finished bead   8 energy=       -113.796361
+
+ string: running bead                     9
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000009.movecs
+  output vectors  = ./h2co_zts_par_dat_000009.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     125.1s
+
+
+ Starting SCF solution at     125.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.775008815998
+      One-electron energy =   -218.465472033643
+      Two-electron energy =     72.847083683185
+ Nuclear repulsion energy =     31.843379534460
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.074805  -0.670135   -0.000000  -0.014324   0.108576
+   2 h       0.000000  -1.939619  -1.886985   -0.000000  -0.045353   0.012663
+   3 c      -0.000000   0.017699  -0.976200    0.000000  -0.011412  -0.073852
+   4 o       0.000000   0.001535   1.308417   -0.000000   0.071089  -0.047387
+
+ string: finished bead   9 energy=       -113.775009
+
+ string: running bead                    10
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000010.movecs
+  output vectors  = ./h2co_zts_par_dat_000010.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     125.1s
+
+
+ Starting SCF solution at     125.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.752199339046
+      One-electron energy =   -218.280978234004
+      Two-electron energy =     72.762419685008
+ Nuclear repulsion energy =     31.766359209950
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.055713  -0.477385   -0.000000  -0.019422   0.110747
+   2 h      -0.000000  -1.939872  -1.887340    0.000000  -0.041120   0.012082
+   3 c      -0.000000   0.012791  -0.990918    0.000000  -0.015829  -0.076688
+   4 o       0.000000   0.005595   1.314927   -0.000000   0.076371  -0.046141
+
+ string: finished bead  10 energy=       -113.752199
+
+ string: running bead                    11
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000011.movecs
+  output vectors  = ./h2co_zts_par_dat_000011.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     125.1s
+
+
+ Starting SCF solution at     125.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.729980703203
+      One-electron energy =   -218.036802313794
+      Two-electron energy =     72.636423664611
+ Nuclear repulsion energy =     31.670397945980
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.029322  -0.294541   -0.000000  -0.019221   0.100832
+   2 h       0.000000  -1.939987  -1.887348   -0.000000  -0.033837   0.010608
+   3 c      -0.000000   0.004150  -1.010223    0.000000  -0.018698  -0.070238
+   4 o       0.000000   0.015455   1.319769    0.000000   0.071756  -0.041201
+
+ string: finished bead  11 energy=       -113.729981
+
+ string: running bead                    12
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000012.movecs
+  output vectors  = ./h2co_zts_par_dat_000012.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     125.1s
+
+
+ Starting SCF solution at     125.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.711889290972
+      One-electron energy =   -217.764332558344
+      Two-electron energy =     72.480631682346
+ Nuclear repulsion energy =     31.571811585025
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.008245  -0.146407    0.000000  -0.012448   0.074101
+   2 h      -0.000000  -1.940050  -1.887387   -0.000000  -0.023369   0.007989
+   3 c      -0.000000  -0.003075  -1.043917    0.000000  -0.016608  -0.051101
+   4 o       0.000000   0.047333   1.311130   -0.000000   0.052426  -0.030990
+
+ string: finished bead  12 energy=       -113.711889
+
+ string: running bead                    13
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000013.movecs
+  output vectors  = ./h2co_zts_par_dat_000013.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     125.1s
+
+
+ Starting SCF solution at     125.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.701366250597
+      One-electron energy =   -217.502590831756
+      Two-electron energy =     72.313018995168
+ Nuclear repulsion energy =     31.488205585991
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.992661  -0.022223    0.000000  -0.001882   0.030943
+   2 h      -0.000000  -1.940265  -1.887318    0.000000  -0.010392   0.003936
+   3 c      -0.000000  -0.010592  -1.085988   -0.000000  -0.007318  -0.020721
+   4 o       0.000000   0.092838   1.292759   -0.000000   0.019592  -0.014158
+
+ string: finished bead  13 energy=       -113.701366
+
+ string: running bead                    14
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000014.movecs
+  output vectors  = ./h2co_zts_par_dat_000014.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     125.1s
+
+
+ Starting SCF solution at     125.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.700312707451
+      One-electron energy =   -217.301346151009
+      Two-electron energy =     72.163434485343
+ Nuclear repulsion energy =     31.437598958215
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.981278   0.090059   -0.000000   0.006251  -0.017717
+   2 h       0.000000  -1.940649  -1.887130   -0.000000   0.003419  -0.000913
+   3 c      -0.000000  -0.019083  -1.131219    0.000000   0.006007   0.011752
+   4 o       0.000000   0.145065   1.267788    0.000000  -0.015676   0.006878
+
+ string: finished bead  14 energy=       -113.700313
+
+ string: running bead                    15
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000015.movecs
+  output vectors  = ./h2co_zts_par_dat_000015.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     125.1s
+
+
+ Starting SCF solution at     125.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.707822639918
+      One-electron energy =   -217.190953012717
+      Two-electron energy =     72.059594317184
+ Nuclear repulsion energy =     31.423536055615
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.975179   0.207493    0.000000   0.007355  -0.055263
+   2 h      -0.000000  -1.940637  -1.887153    0.000000   0.015255  -0.005180
+   3 c      -0.000000  -0.025753  -1.174510   -0.000000   0.016462   0.034885
+   4 o       0.000000   0.193523   1.240199    0.000000  -0.039072   0.025558
+
+ string: finished bead  15 energy=       -113.707823
+
+ string: running bead                    16
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000016.movecs
+  output vectors  = ./h2co_zts_par_dat_000016.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     125.1s
+
+
+ Starting SCF solution at     125.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.720605052969
+      One-electron energy =   -217.156075366919
+      Two-electron energy =     72.003923922018
+ Nuclear repulsion energy =     31.431546391932
+
+        Time for solution =      1.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.972984   0.339381    0.000000   0.000020  -0.072519
+   2 h       0.000000  -1.940831  -1.887082   -0.000000   0.023623  -0.008035
+   3 c      -0.000000  -0.029457  -1.213577    0.000000   0.019399   0.044026
+   4 o       0.000000   0.230831   1.213583   -0.000000  -0.043043   0.036528
+
+ string: finished bead  16 energy=       -113.720605
+
+ string: running bead                    17
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000017.movecs
+  output vectors  = ./h2co_zts_par_dat_000017.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     125.1s
+
+
+ Starting SCF solution at     125.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.735145153938
+      One-electron energy =   -217.157179067620
+      Two-electron energy =     71.980622543279
+ Nuclear repulsion energy =     31.441411370403
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.970531   0.502925    0.000000  -0.012300  -0.071857
+   2 h       0.000000  -1.941032  -1.886874    0.000000   0.027634  -0.009399
+   3 c       0.000000  -0.028716  -1.243612   -0.000000   0.015817   0.042641
+   4 o      -0.000000   0.243076   1.193890    0.000000  -0.031152   0.038615
+
+ string: finished bead  17 energy=       -113.735145
+
+ string: running bead                    18
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000018.movecs
+  output vectors  = ./h2co_zts_par_dat_000018.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     125.1s
+
+
+ Starting SCF solution at     125.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.748142708007
+      One-electron energy =   -217.150408452289
+      Two-electron energy =     71.968633501341
+ Nuclear repulsion energy =     31.433632242942
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.976836   0.664949   -0.000000  -0.020563  -0.063378
+   2 h      -0.000000  -1.941322  -1.886160    0.000000   0.027235  -0.009513
+   3 c       0.000000  -0.019477  -1.272796    0.000000   0.010668   0.037029
+   4 o       0.000000   0.240446   1.170531   -0.000000  -0.017340   0.035862
+
+ string: finished bead  18 energy=       -113.748143
+
+ string: running bead                    19
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000019.movecs
+  output vectors  = ./h2co_zts_par_dat_000019.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     125.1s
+
+
+ Starting SCF solution at     125.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.758914907354
+      One-electron energy =   -217.121279663635
+      Two-electron energy =     71.955011304180
+ Nuclear repulsion energy =     31.407353452101
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.990103   0.805664    0.000000  -0.021085  -0.054089
+   2 h       0.000000  -1.942016  -1.884672   -0.000000   0.024394  -0.008611
+   3 c      -0.000000  -0.003624  -1.308948    0.000000   0.006891   0.030964
+   4 o       0.000000   0.235094   1.136217    0.000000  -0.010200   0.031737
+
+ string: finished bead  19 energy=       -113.758915
+
+ string: running bead                    20
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000020.movecs
+  output vectors  = ./h2co_zts_par_dat_000020.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     125.1s
+
+
+ Starting SCF solution at     125.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.767703314446
+      One-electron energy =   -217.073252637300
+      Two-electron energy =     71.936383678856
+ Nuclear repulsion energy =     31.369165643998
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.001293   0.934363    0.000000  -0.016976  -0.044582
+   2 h       0.000000  -1.942590  -1.883413   -0.000000   0.020312  -0.007124
+   3 c      -0.000000   0.015823  -1.349837    0.000000   0.004555   0.025276
+   4 o      -0.000000   0.229865   1.095200    0.000000  -0.007891   0.026430
+
+ string: finished bead  20 energy=       -113.767703
+
+ string: running bead                    21
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000021.movecs
+  output vectors  = ./h2co_zts_par_dat_000021.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     125.1s
+
+
+ Starting SCF solution at     125.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.774591775183
+      One-electron energy =   -216.999670375934
+      Two-electron energy =     71.907417895756
+ Nuclear repulsion energy =     31.317660704995
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.004804   1.060338    0.000000  -0.011568  -0.034325
+   2 h       0.000000  -1.943248  -1.882269    0.000000   0.015561  -0.005399
+   3 c      -0.000000   0.036595  -1.392098    0.000000   0.002988   0.019620
+   4 o      -0.000000   0.225977   1.052630   -0.000000  -0.006980   0.020104
+
+ string: finished bead  21 energy=       -113.774592
+
+ string: running bead                    22
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000022.movecs
+  output vectors  = ./h2co_zts_par_dat_000022.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     125.1s
+
+
+ Starting SCF solution at     125.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.779518814616
+      One-electron energy =   -216.897055802317
+      Two-electron energy =     71.865771897437
+ Nuclear repulsion energy =     31.251765090264
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.999597   1.182802   -0.000000  -0.006657  -0.023399
+   2 h       0.000000  -1.943579  -1.880882    0.000000   0.010716  -0.003425
+   3 c      -0.000000   0.057920  -1.436573   -0.000000   0.001729   0.013541
+   4 o      -0.000000   0.225514   1.008812    0.000000  -0.005788   0.013283
+
+ string: finished bead  22 energy=       -113.779519
+
+ string: running bead                    23
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000023.movecs
+  output vectors  = ./h2co_zts_par_dat_000023.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     125.1s
+
+
+ Starting SCF solution at     125.1s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.782500113377
+      One-electron energy =   -216.753116169942
+      Two-electron energy =     71.805631667764
+ Nuclear repulsion energy =     31.164984388802
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.982050   1.308541   -0.000000  -0.002674  -0.011935
+   2 h      -0.000000  -1.944098  -1.879731    0.000000   0.005748  -0.001428
+   3 c      -0.000000   0.078690  -1.479929    0.000000   0.000653   0.006937
+   4 o       0.000000   0.225975   0.967946   -0.000000  -0.003727   0.006425
+
+ string: finished bead  23 energy=       -113.782500
+
+ string: reducing stepsize=   1.2500000000000002E-002
+ string: sum0,sum0_old=  0.21127210654351800       0.21095270420984563                         1 F   1.2500000000000002E-002                    0
+ string: s=g
+ string: running bead                     2
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = ./h2co_zts_par_dat_000002.movecs
+  output vectors  = ./h2co_zts_par_dat_000002.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     127.8s
+
+
+ Starting SCF solution at     127.8s
+
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -113.864761589648
+      One-electron energy =   -218.222472887188
+      Two-electron energy =     72.596941332300
+ Nuclear repulsion energy =     31.760769965241
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.834236  -1.884148    0.000000   0.008185   0.011942
+   2 h      -0.000000  -1.790780  -2.023089    0.000000  -0.015020  -0.001429
+   3 c      -0.000000   0.000799  -0.933524   -0.000000  -0.000252  -0.007239
+   4 o      -0.000000  -0.000025   1.306467   -0.000000   0.007087  -0.003274
+
+ string: finished bead   2 energy=       -113.864762
+ string: running bead                     3
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000003.movecs
+  output vectors  = ./h2co_zts_par_dat_000003.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     127.7s
+
+
+ Starting SCF solution at     127.7s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.860491646845
+      One-electron energy =   -218.274781828231
+      Two-electron energy =     72.639323331061
+ Nuclear repulsion energy =     31.774966850325
+
+        Time for solution =      0.4s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.902769  -1.753534    0.000000   0.014725   0.023435
+   2 h      -0.000000  -1.845983  -1.984830    0.000000  -0.027396   0.000412
+   3 c      -0.000000   0.000999  -0.933784   -0.000000   0.000562  -0.012037
+   4 o      -0.000000  -0.000263   1.304410   -0.000000   0.012108  -0.011810
+
+ string: finished bead   3 energy=       -113.860492
+
+ string: running bead                     4
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000004.movecs
+  output vectors  = ./h2co_zts_par_dat_000004.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     127.8s
+
+
+ Starting SCF solution at     127.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.853821561221
+      One-electron energy =   -218.379999450058
+      Two-electron energy =     72.709187132577
+ Nuclear repulsion energy =     31.816990756260
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.958798  -1.613288    0.000000   0.017642   0.036543
+   2 h      -0.000000  -1.890959  -1.938006   -0.000000  -0.035569   0.004291
+   3 c       0.000000   0.001119  -0.933927   -0.000000   0.000178  -0.019720
+   4 o      -0.000000   0.000053   1.303535   -0.000000   0.017750  -0.021114
+
+ string: finished bead   4 energy=       -113.853822
+
+ string: running bead                     5
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000005.movecs
+  output vectors  = ./h2co_zts_par_dat_000005.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     127.8s
+
+
+ Starting SCF solution at     127.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.844462721296
+      One-electron energy =   -218.485614828200
+      Two-electron energy =     72.781260348815
+ Nuclear repulsion energy =     31.859891758089
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.005966  -1.451068    0.000000   0.016255   0.051895
+   2 h      -0.000000  -1.919188  -1.903641   -0.000000  -0.040730   0.008055
+   3 c       0.000000   0.002653  -0.936839   -0.000000  -0.001213  -0.030897
+   4 o       0.000000  -0.000054   1.303185    0.000000   0.025688  -0.029053
+
+ string: finished bead   5 energy=       -113.844463
+
+ string: running bead                     6
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000006.movecs
+  output vectors  = ./h2co_zts_par_dat_000006.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     127.8s
+
+
+ Starting SCF solution at     127.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.831888065903
+      One-electron energy =   -218.565757449466
+      Two-electron energy =     72.841986514046
+ Nuclear repulsion energy =     31.891882869517
+
+        Time for solution =      0.4s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.044026  -1.268065   -0.000000   0.010924   0.068561
+   2 h      -0.000000  -1.933822  -1.887240   -0.000000  -0.044399   0.010549
+   3 c       0.000000   0.007112  -0.942955    0.000000  -0.002626  -0.043186
+   4 o       0.000000  -0.000223   1.302696    0.000000   0.036101  -0.035924
+
+ string: finished bead   6 energy=       -113.831888
+
+ string: running bead                     7
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000007.movecs
+  output vectors  = ./h2co_zts_par_dat_000007.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     127.8s
+
+
+ Starting SCF solution at     127.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.815775692273
+      One-electron energy =   -218.599906005830
+      Two-electron energy =     72.880080799371
+ Nuclear repulsion energy =     31.904049514186
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.073202  -1.068298    0.000000   0.002839   0.084931
+   2 h      -0.000000  -1.935607  -1.885992   -0.000000  -0.046716   0.011852
+   3 c       0.000000   0.015830  -0.952134   -0.000000  -0.004458  -0.055140
+   4 o       0.000000  -0.000134   1.302438    0.000000   0.048335  -0.041643
+
+ string: finished bead   7 energy=       -113.815776
+
+ string: running bead                     8
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000008.movecs
+  output vectors  = ./h2co_zts_par_dat_000008.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     127.7s
+
+
+ Starting SCF solution at     127.7s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.796426674339
+      One-electron energy =   -218.569821214129
+      Two-electron energy =     72.884458987660
+ Nuclear repulsion energy =     31.888935552130
+
+        Time for solution =      0.4s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.081393  -0.868773   -0.000000  -0.006216   0.099052
+   2 h      -0.000000  -1.939190  -1.887471    0.000000  -0.047113   0.012570
+   3 c       0.000000   0.018156  -0.965215   -0.000000  -0.007416  -0.065945
+   4 o       0.000000  -0.000054   1.302381    0.000000   0.060745  -0.045677
+
+ string: finished bead   8 energy=       -113.796427
+
+ string: running bead                     9
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000009.movecs
+  output vectors  = ./h2co_zts_par_dat_000009.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     127.8s
+
+
+ Starting SCF solution at     127.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.774905944227
+      One-electron energy =   -218.464165106728
+      Two-electron energy =     72.846504393418
+ Nuclear repulsion energy =     31.842754769082
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.075291  -0.669977   -0.000000  -0.014341   0.108601
+   2 h       0.000000  -1.939229  -1.887589   -0.000000  -0.045358   0.012663
+   3 c      -0.000000   0.018195  -0.976954    0.000000  -0.011417  -0.073894
+   4 o       0.000000   0.002058   1.307766   -0.000000   0.071116  -0.047370
+
+ string: finished bead   9 energy=       -113.774906
+
+ string: running bead                    10
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000010.movecs
+  output vectors  = ./h2co_zts_par_dat_000010.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     127.7s
+
+
+ Starting SCF solution at     127.7s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.752119883879
+      One-electron energy =   -218.279774721786
+      Two-electron energy =     72.761844227689
+ Nuclear repulsion energy =     31.765810610218
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.056373  -0.477440   -0.000000  -0.019419   0.110735
+   2 h      -0.000000  -1.939259  -1.887950    0.000000  -0.041116   0.012079
+   3 c      -0.000000   0.013474  -0.991652    0.000000  -0.015831  -0.076694
+   4 o       0.000000   0.006322   1.314280   -0.000000   0.076366  -0.046119
+
+ string: finished bead  10 energy=       -113.752120
+
+ string: running bead                    11
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000011.movecs
+  output vectors  = ./h2co_zts_par_dat_000011.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     127.8s
+
+
+ Starting SCF solution at     127.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.729905405172
+      One-electron energy =   -218.035617940222
+      Two-electron energy =     72.635802563780
+ Nuclear repulsion energy =     31.669909971270
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.030290  -0.295879    0.000000  -0.019174   0.100773
+   2 h       0.000000  -1.939434  -1.888190   -0.000000  -0.033814   0.010609
+   3 c      -0.000000   0.004969  -1.011711    0.000000  -0.018710  -0.070193
+   4 o       0.000000   0.016983   1.318369    0.000000   0.071698  -0.041189
+
+ string: finished bead  11 energy=       -113.729905
+
+ string: running bead                    12
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000012.movecs
+  output vectors  = ./h2co_zts_par_dat_000012.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     127.8s
+
+
+ Starting SCF solution at     127.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.711852468189
+      One-electron energy =   -217.763510869874
+      Two-electron energy =     72.480162607460
+ Nuclear repulsion energy =     31.571495794225
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.009363  -0.148085    0.000000  -0.012392   0.074019
+   2 h      -0.000000  -1.939536  -1.888081   -0.000000  -0.023348   0.007989
+   3 c      -0.000000  -0.002253  -1.045367    0.000000  -0.016605  -0.051035
+   4 o       0.000000   0.049023   1.309721   -0.000000   0.052345  -0.030973
+
+ string: finished bead  12 energy=       -113.711852
+
+ string: running bead                    13
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000013.movecs
+  output vectors  = ./h2co_zts_par_dat_000013.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     127.8s
+
+
+ Starting SCF solution at     127.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.701344849101
+      One-electron energy =   -217.501701893129
+      Two-electron energy =     72.312431377863
+ Nuclear repulsion energy =     31.487925666165
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.993236  -0.022718    0.000000  -0.001830   0.030774
+   2 h      -0.000000  -1.939807  -1.888051    0.000000  -0.010351   0.003922
+   3 c      -0.000000  -0.010089  -1.086985   -0.000000  -0.007273  -0.020600
+   4 o       0.000000   0.093619   1.291824   -0.000000   0.019453  -0.014096
+
+ string: finished bead  13 energy=       -113.701345
+
+ string: running bead                    14
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000014.movecs
+  output vectors  = ./h2co_zts_par_dat_000014.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     127.8s
+
+
+ Starting SCF solution at     127.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.700326049472
+      One-electron energy =   -217.300612729271
+      Two-electron energy =     72.162895120025
+ Nuclear repulsion energy =     31.437391559773
+
+        Time for solution =      1.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.981868   0.089790   -0.000000   0.006281  -0.017885
+   2 h       0.000000  -1.940022  -1.887922   -0.000000   0.003460  -0.000929
+   3 c      -0.000000  -0.018476  -1.132148    0.000000   0.006060   0.011856
+   4 o       0.000000   0.145794   1.266930    0.000000  -0.015801   0.006957
+
+ string: finished bead  14 energy=       -113.700326
+
+ string: running bead                    15
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000015.movecs
+  output vectors  = ./h2co_zts_par_dat_000015.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     127.7s
+
+
+ Starting SCF solution at     127.7s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.707847530102
+      One-electron energy =   -217.190780077485
+      Two-electron energy =     72.059408564937
+ Nuclear repulsion energy =     31.423523982446
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.975833   0.206680    0.000000   0.007348  -0.055327
+   2 h      -0.000000  -1.940225  -1.887817    0.000000   0.015274  -0.005188
+   3 c      -0.000000  -0.025258  -1.175497   -0.000000   0.016486   0.034919
+   4 o       0.000000   0.194368   1.239217    0.000000  -0.039108   0.025596
+
+ string: finished bead  15 energy=       -113.707848
+
+ string: running bead                    16
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000016.movecs
+  output vectors  = ./h2co_zts_par_dat_000016.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     127.8s
+
+
+ Starting SCF solution at     127.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.720654596126
+      One-electron energy =   -217.156128357176
+      Two-electron energy =     72.003833683018
+ Nuclear repulsion energy =     31.431640078031
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.972771   0.340081    0.000000  -0.000015  -0.072543
+   2 h       0.000000  -1.940729  -1.887382   -0.000000   0.023650  -0.008037
+   3 c      -0.000000  -0.029453  -1.213769    0.000000   0.019388   0.044036
+   4 o       0.000000   0.230622   1.213467   -0.000000  -0.043023   0.036545
+
+ string: finished bead  16 energy=       -113.720655
+
+ string: running bead                    17
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000017.movecs
+  output vectors  = ./h2co_zts_par_dat_000017.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     127.8s
+
+
+ Starting SCF solution at     127.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.735196115651
+      One-electron energy =   -217.157554216081
+      Two-electron energy =     71.980723083939
+ Nuclear repulsion energy =     31.441635016491
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.970148   0.504167    0.000000  -0.012364  -0.071830
+   2 h       0.000000  -1.940884  -1.886991    0.000000   0.027653  -0.009395
+   3 c       0.000000  -0.028704  -1.243470   -0.000000   0.015780   0.042626
+   4 o      -0.000000   0.242643   1.194115    0.000000  -0.031070   0.038599
+
+ string: finished bead  17 energy=       -113.735196
+
+ string: running bead                    18
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000018.movecs
+  output vectors  = ./h2co_zts_par_dat_000018.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     127.8s
+
+
+ Starting SCF solution at     127.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.748180238625
+      One-electron energy =   -217.150928719499
+      Two-electron energy =     71.968842943508
+ Nuclear repulsion energy =     31.433905537366
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.976265   0.666814   -0.000000  -0.020610  -0.063345
+   2 h      -0.000000  -1.941372  -1.885498    0.000000   0.027242  -0.009504
+   3 c       0.000000  -0.019623  -1.271900    0.000000   0.010638   0.037014
+   4 o       0.000000   0.239807   1.171477   -0.000000  -0.017270   0.035834
+
+ string: finished bead  18 energy=       -113.748180
+
+ string: running bead                    19
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000019.movecs
+  output vectors  = ./h2co_zts_par_dat_000019.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     127.8s
+
+
+ Starting SCF solution at     127.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.758938959506
+      One-electron energy =   -217.121767275157
+      Two-electron energy =     71.955237515692
+ Nuclear repulsion energy =     31.407590799958
+
+        Time for solution =      0.8s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.989971   0.806419   -0.000000  -0.021099  -0.054069
+   2 h       0.000000  -1.941722  -1.884756   -0.000000   0.024398  -0.008596
+   3 c      -0.000000  -0.003380  -1.308921    0.000000   0.006876   0.030950
+   4 o       0.000000   0.234908   1.136269    0.000000  -0.010174   0.031714
+
+ string: finished bead  19 energy=       -113.758939
+
+ string: running bead                    20
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000020.movecs
+  output vectors  = ./h2co_zts_par_dat_000020.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     127.8s
+
+
+ Starting SCF solution at     127.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.767717404817
+      One-electron energy =   -217.073707690496
+      Two-electron energy =     71.936603397137
+ Nuclear repulsion energy =     31.369386888542
+
+        Time for solution =      1.0s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.001174   0.934876    0.000000  -0.016976  -0.044569
+   2 h       0.000000  -1.942340  -1.883491   -0.000000   0.020315  -0.007107
+   3 c      -0.000000   0.016042  -1.349862    0.000000   0.004550   0.025267
+   4 o      -0.000000   0.229723   1.095187   -0.000000  -0.007889   0.026409
+
+ string: finished bead  20 energy=       -113.767717
+
+ string: running bead                    21
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000021.movecs
+  output vectors  = ./h2co_zts_par_dat_000021.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     127.7s
+
+
+ Starting SCF solution at     127.7s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.774599111811
+      One-electron energy =   -217.000084323279
+      Two-electron energy =     71.907620411559
+ Nuclear repulsion energy =     31.317864799908
+
+        Time for solution =      0.4s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.005082   1.060708    0.000000  -0.011572  -0.034313
+   2 h       0.000000  -1.943227  -1.881558    0.000000   0.015562  -0.005388
+   3 c      -0.000000   0.036689  -1.391733    0.000000   0.002990   0.019616
+   4 o      -0.000000   0.226265   1.052962   -0.000000  -0.006980   0.020085
+
+ string: finished bead  21 energy=       -113.774599
+
+ string: running bead                    22
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000022.movecs
+  output vectors  = ./h2co_zts_par_dat_000022.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     127.8s
+
+
+ Starting SCF solution at     127.8s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.779522294113
+      One-electron energy =   -216.897414081949
+      Two-electron energy =     71.865953219157
+ Nuclear repulsion energy =     31.251938568679
+
+        Time for solution =      1.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.000543   1.181478   -0.000000  -0.006667  -0.023389
+   2 h       0.000000  -1.943596  -1.880936    0.000000   0.010718  -0.003418
+   3 c      -0.000000   0.058059  -1.437402   -0.000000   0.001732   0.013537
+   4 o      -0.000000   0.226425   1.007916    0.000000  -0.005784   0.013270
+
+ string: finished bead  22 energy=       -113.779522
+
+ string: running bead                    23
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000023.movecs
+  output vectors  = ./h2co_zts_par_dat_000023.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     127.7s
+
+
+ Starting SCF solution at     127.7s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.782500821828
+      One-electron energy =   -216.753320016498
+      Two-electron energy =     71.805729135554
+ Nuclear repulsion energy =     31.165090059116
+
+        Time for solution =      0.3s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.981977   1.308273   -0.000000  -0.002676  -0.011932
+   2 h      -0.000000  -1.944026  -1.880139    0.000000   0.005754  -0.001422
+   3 c      -0.000000   0.078743  -1.480326    0.000000   0.000650   0.006936
+   4 o       0.000000   0.225928   0.967547   -0.000000  -0.003728   0.006418
+
+ string: finished bead  23 energy=       -113.782501
+
+ string: sum0,sum0_old=  0.21113681709547263       0.21095270420984563                         2 T   1.2500000000000002E-002                    0
+ string: gmax,grms,xrms,xmax=  0.11073482909105437        2.7076077046872378E-002   6.6507908808650582E-004   4.7789893141097486E-003
+ string: switching to damped Verlet, stepsize=   1.2500000000000002E-002
+@zts    31   0.000665   0.004779   -113.8663312   -113.7013448   -113.7835161   -113.7003260   -113.7776286    130.5
+ string: Path Energy #                   31
+ string:                     1  -113.86633121957185     
+ string:                     2  -113.86476158964757     
+ string:                     3  -113.86049164684513     
+ string:                     4  -113.85382156122101     
+ string:                     5  -113.84446272129557     
+ string:                     6  -113.83188806590344     
+ string:                     7  -113.81577569227345     
+ string:                     8  -113.79642667433899     
+ string:                     9  -113.77490594422737     
+ string:                    10  -113.75211988387915     
+ string:                    11  -113.72990540517225     
+ string:                    12  -113.71185246818906     
+ string:                    13  -113.70134484910130     
+ string:                    14  -113.70032604947221     
+ string:                    15  -113.70784753010165     
+ string:                    16  -113.72065459612601     
+ string:                    17  -113.73519611565142     
+ string:                    18  -113.74818023862547     
+ string:                    19  -113.75893895950639     
+ string:                    20  -113.76771740481699     
+ string:                    21  -113.77459911181096     
+ string:                    22  -113.77952229411282     
+ string:                    23  -113.78250082182842     
+ string:                    24  -113.78351608545202     
+ string: iteration #                   32
+ string: Damped Verlet step, stepsize=   1.2500000000000002E-002
+ string: running bead                     2
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = ./h2co_zts_par_dat_000002.movecs
+  output vectors  = ./h2co_zts_par_dat_000002.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     130.5s
+
+
+ Starting SCF solution at     130.5s
+
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -113.864761955137
+      One-electron energy =   -218.222478539950
+      Two-electron energy =     72.596940967374
+ Nuclear repulsion energy =     31.760775617439
+
+        Time for solution =      0.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.834226  -1.884165    0.000000   0.008184   0.011940
+   2 h      -0.000000  -1.790775  -2.023090    0.000000  -0.015018  -0.001428
+   3 c      -0.000000   0.000799  -0.933524   -0.000000  -0.000252  -0.007238
+   4 o      -0.000000  -0.000025   1.306467   -0.000000   0.007086  -0.003274
+
+ string: finished bead   2 energy=       -113.864762
+ string: running bead                     3
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000003.movecs
+  output vectors  = ./h2co_zts_par_dat_000003.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     130.5s
+
+
+ Starting SCF solution at     130.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.860493484993
+      One-electron energy =   -218.274765652700
+      Two-electron energy =     72.639307205524
+ Nuclear repulsion energy =     31.774964962183
+
+        Time for solution =      0.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.902746  -1.753577    0.000000   0.014722   0.023431
+   2 h      -0.000000  -1.845965  -1.984842    0.000000  -0.027391   0.000411
+   3 c      -0.000000   0.000999  -0.933784   -0.000000   0.000562  -0.012035
+   4 o      -0.000000  -0.000263   1.304411   -0.000000   0.012107  -0.011807
+
+ string: finished bead   3 energy=       -113.860493
+
+ string: running bead                     4
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000004.movecs
+  output vectors  = ./h2co_zts_par_dat_000004.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     130.5s
+
+
+ Starting SCF solution at     130.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.853825918122
+      One-electron energy =   -218.379945856652
+      Two-electron energy =     72.709147392506
+ Nuclear repulsion energy =     31.816972546024
+
+        Time for solution =      0.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.958768  -1.613365    0.000000   0.017639   0.036534
+   2 h      -0.000000  -1.890934  -1.938032   -0.000000  -0.035564   0.004289
+   3 c       0.000000   0.001119  -0.933927   -0.000000   0.000179  -0.019714
+   4 o      -0.000000   0.000053   1.303536   -0.000000   0.017747  -0.021110
+
+ string: finished bead   4 energy=       -113.853826
+
+ string: running bead                     5
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000005.movecs
+  output vectors  = ./h2co_zts_par_dat_000005.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     130.5s
+
+
+ Starting SCF solution at     130.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.844470996501
+      One-electron energy =   -218.485540981058
+      Two-electron energy =     72.781203537505
+ Nuclear repulsion energy =     31.859866447052
+
+        Time for solution =      0.1s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.005929  -1.451194    0.000000   0.016255   0.051881
+   2 h      -0.000000  -1.919166  -1.903668   -0.000000  -0.040726   0.008052
+   3 c       0.000000   0.002652  -0.936836   -0.000000  -0.001211  -0.030883
+   4 o       0.000000  -0.000054   1.303185    0.000000   0.025682  -0.029050
+
+ string: finished bead   5 energy=       -113.844471
+
+ string: running bead                     6
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000006.movecs
+  output vectors  = ./h2co_zts_par_dat_000006.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     130.5s
+
+
+ Starting SCF solution at     130.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.831896852749
+      One-electron energy =   -218.565713405680
+      Two-electron energy =     72.841946306556
+ Nuclear repulsion energy =     31.891870246375
+
+        Time for solution =      0.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.044002  -1.268179   -0.000000   0.010926   0.068548
+   2 h      -0.000000  -1.933812  -1.887250   -0.000000  -0.044397   0.010547
+   3 c       0.000000   0.007109  -0.942951    0.000000  -0.002624  -0.043173
+   4 o       0.000000  -0.000223   1.302696    0.000000   0.036095  -0.035923
+
+ string: finished bead   6 energy=       -113.831897
+
+ string: running bead                     7
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000007.movecs
+  output vectors  = ./h2co_zts_par_dat_000007.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     130.5s
+
+
+ Starting SCF solution at     130.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.815784906997
+      One-electron energy =   -218.599892329415
+      Two-electron energy =     72.880057167303
+ Nuclear repulsion energy =     31.904050255115
+
+        Time for solution =      0.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.073187  -1.068402    0.000000   0.002842   0.084919
+   2 h      -0.000000  -1.935606  -1.885993   -0.000000  -0.046715   0.011851
+   3 c       0.000000   0.015825  -0.952129   -0.000000  -0.004456  -0.055128
+   4 o       0.000000  -0.000134   1.302438    0.000000   0.048329  -0.041643
+
+ string: finished bead   7 energy=       -113.815785
+
+ string: running bead                     8
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000008.movecs
+  output vectors  = ./h2co_zts_par_dat_000008.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     130.5s
+
+
+ Starting SCF solution at     130.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.796431185828
+      One-electron energy =   -218.569828337211
+      Two-electron energy =     72.884455648147
+ Nuclear repulsion energy =     31.888941503235
+
+        Time for solution =      0.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.081391  -0.868817   -0.000000  -0.006214   0.099048
+   2 h      -0.000000  -1.939189  -1.887471    0.000000  -0.047113   0.012570
+   3 c       0.000000   0.018155  -0.965212   -0.000000  -0.007414  -0.065940
+   4 o       0.000000  -0.000054   1.302381    0.000000   0.060742  -0.045678
+
+ string: finished bead   8 energy=       -113.796431
+
+ string: running bead                     9
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000009.movecs
+  output vectors  = ./h2co_zts_par_dat_000009.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     130.6s
+
+
+ Starting SCF solution at     130.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.774861370867
+      One-electron energy =   -218.463856525258
+      Two-electron energy =     72.846379178158
+ Nuclear repulsion energy =     31.842615976233
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.075253  -0.669592   -0.000000  -0.014357   0.108615
+   2 h       0.000000  -1.939229  -1.887590   -0.000000  -0.045351   0.012662
+   3 c      -0.000000   0.018186  -0.976983    0.000000  -0.011425  -0.073910
+   4 o       0.000000   0.002066   1.307779   -0.000000   0.071133  -0.047367
+
+ string: finished bead   9 energy=       -113.774861
+
+ string: running bead                    10
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000010.movecs
+  output vectors  = ./h2co_zts_par_dat_000010.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     130.5s
+
+
+ Starting SCF solution at     130.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.752077218438
+      One-electron energy =   -218.279358685244
+      Two-electron energy =     72.761641784483
+ Nuclear repulsion energy =     31.765639682323
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.056325  -0.477102   -0.000000  -0.019425   0.110729
+   2 h      -0.000000  -1.939259  -1.887950    0.000000  -0.041104   0.012077
+   3 c      -0.000000   0.013458  -0.991689    0.000000  -0.015839  -0.076694
+   4 o       0.000000   0.006342   1.314287   -0.000000   0.076369  -0.046112
+
+ string: finished bead  10 energy=       -113.752077
+
+ string: running bead                    11
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000011.movecs
+  output vectors  = ./h2co_zts_par_dat_000011.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     130.5s
+
+
+ Starting SCF solution at     130.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.729858717869
+      One-electron energy =   -218.035020498886
+      Two-electron energy =     72.635475183218
+ Nuclear repulsion energy =     31.669686597799
+
+        Time for solution =      0.9s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.030243  -0.295542    0.000000  -0.019166   0.100733
+   2 h       0.000000  -1.939434  -1.888189   -0.000000  -0.033792   0.010605
+   3 c      -0.000000   0.004952  -1.011788    0.000000  -0.018714  -0.070165
+   4 o       0.000000   0.017056   1.318349    0.000000   0.071672  -0.041174
+
+ string: finished bead  11 energy=       -113.729859
+
+ string: running bead                    12
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000012.movecs
+  output vectors  = ./h2co_zts_par_dat_000012.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     130.5s
+
+
+ Starting SCF solution at     130.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.711819551042
+      One-electron energy =   -217.762924958793
+      Two-electron energy =     72.479800804137
+ Nuclear repulsion energy =     31.571304603613
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.009326  -0.147803    0.000000  -0.012370   0.073940
+   2 h      -0.000000  -1.939536  -1.888080   -0.000000  -0.023320   0.007981
+   3 c      -0.000000  -0.002271  -1.045460    0.000000  -0.016594  -0.050976
+   4 o       0.000000   0.049123   1.309681   -0.000000   0.052285  -0.030945
+
+ string: finished bead  12 energy=       -113.711820
+
+ string: running bead                    13
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000013.movecs
+  output vectors  = ./h2co_zts_par_dat_000013.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     130.5s
+
+
+ Starting SCF solution at     130.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.701333248020
+      One-electron energy =   -217.501278493568
+      Two-electron energy =     72.312125364748
+ Nuclear repulsion energy =     31.487819880800
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.993213  -0.022494    0.000000  -0.001809   0.030678
+   2 h      -0.000000  -1.939807  -1.888051    0.000000  -0.010323   0.003913
+   3 c      -0.000000  -0.010105  -1.087075   -0.000000  -0.007249  -0.020531
+   4 o       0.000000   0.093723   1.291775   -0.000000   0.019381  -0.014060
+
+ string: finished bead  13 energy=       -113.701333
+
+ string: running bead                    14
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000014.movecs
+  output vectors  = ./h2co_zts_par_dat_000014.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     130.5s
+
+
+ Starting SCF solution at     130.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.700332350756
+      One-electron energy =   -217.300379781360
+      Two-electron energy =     72.162686464376
+ Nuclear repulsion energy =     31.437360966229
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.981857   0.089991   -0.000000   0.006291  -0.017962
+   2 h       0.000000  -1.940022  -1.887922   -0.000000   0.003482  -0.000937
+   3 c      -0.000000  -0.018487  -1.132223    0.000000   0.006083   0.011909
+   4 o       0.000000   0.145878   1.266883    0.000000  -0.015856   0.006990
+
+ string: finished bead  14 energy=       -113.700332
+
+ string: running bead                    15
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000015.movecs
+  output vectors  = ./h2co_zts_par_dat_000015.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     130.5s
+
+
+ Starting SCF solution at     130.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.707863565642
+      One-electron energy =   -217.190703301604
+      Two-electron energy =     72.059308483573
+ Nuclear repulsion energy =     31.423531252389
+
+        Time for solution =      0.7s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.975829   0.206876    0.000000   0.007346  -0.055369
+   2 h      -0.000000  -1.940226  -1.887816    0.000000   0.015288  -0.005193
+   3 c      -0.000000  -0.025264  -1.175553   -0.000000   0.016498   0.034945
+   4 o       0.000000   0.194421   1.239179    0.000000  -0.039131   0.025617
+
+ string: finished bead  15 energy=       -113.707864
+
+ string: running bead                    16
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000016.movecs
+  output vectors  = ./h2co_zts_par_dat_000016.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     130.5s
+
+
+ Starting SCF solution at     130.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.720672326009
+      One-electron energy =   -217.156133442091
+      Two-electron energy =     72.003803467203
+ Nuclear repulsion energy =     31.431657648879
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.972768   0.340282    0.000000  -0.000024  -0.072552
+   2 h       0.000000  -1.940729  -1.887381   -0.000000   0.023655  -0.008040
+   3 c      -0.000000  -0.029452  -1.213805    0.000000   0.019389   0.044041
+   4 o       0.000000   0.230637   1.213443   -0.000000  -0.043021   0.036551
+
+ string: finished bead  16 energy=       -113.720672
+
+ string: running bead                    17
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000017.movecs
+  output vectors  = ./h2co_zts_par_dat_000017.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     130.5s
+
+
+ Starting SCF solution at     130.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.735212766192
+      One-electron energy =   -217.157579360682
+      Two-electron energy =     71.980722654183
+ Nuclear repulsion energy =     31.441643940308
+
+        Time for solution =      0.6s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.970156   0.504366    0.000000  -0.012373  -0.071823
+   2 h       0.000000  -1.940885  -1.886989    0.000000   0.027653  -0.009395
+   3 c       0.000000  -0.028692  -1.243504   -0.000000   0.015777   0.042622
+   4 o      -0.000000   0.242640   1.194087    0.000000  -0.031057   0.038596
+
+ string: finished bead  17 energy=       -113.735213
+
+ string: running bead                    18
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000018.movecs
+  output vectors  = ./h2co_zts_par_dat_000018.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     130.5s
+
+
+ Starting SCF solution at     130.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.748195693007
+      One-electron energy =   -217.150939062759
+      Two-electron energy =     71.968847503936
+ Nuclear repulsion energy =     31.433895865816
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.976284   0.667002   -0.000000  -0.020613  -0.063333
+   2 h      -0.000000  -1.941373  -1.885497    0.000000   0.027238  -0.009503
+   3 c       0.000000  -0.019601  -1.271950    0.000000   0.010634   0.037007
+   4 o       0.000000   0.239801   1.171430   -0.000000  -0.017259   0.035829
+
+ string: finished bead  18 energy=       -113.748196
+
+ string: running bead                    19
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000019.movecs
+  output vectors  = ./h2co_zts_par_dat_000019.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     130.5s
+
+
+ Starting SCF solution at     130.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.758949539484
+      One-electron energy =   -217.121751391000
+      Two-electron energy =     71.955231034095
+ Nuclear repulsion energy =     31.407570817421
+
+        Time for solution =      0.5s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   1.989983   0.806560    0.000000  -0.021098  -0.054058
+   2 h       0.000000  -1.941722  -1.884754   -0.000000   0.024393  -0.008595
+   3 c      -0.000000  -0.003358  -1.308967    0.000000   0.006873   0.030945
+   4 o       0.000000   0.234903   1.136224    0.000000  -0.010168   0.031708
+
+ string: finished bead  19 energy=       -113.758950
+
+ string: running bead                    20
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000020.movecs
+  output vectors  = ./h2co_zts_par_dat_000020.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     130.5s
+
+
+ Starting SCF solution at     130.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.767723928935
+      One-electron energy =   -217.073670816495
+      Two-electron energy =     71.936586312617
+ Nuclear repulsion energy =     31.369360574944
+
+        Time for solution =      0.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.001177   0.934982    0.000000  -0.016975  -0.044551
+   2 h       0.000000  -1.942341  -1.883489   -0.000000   0.020310  -0.007104
+   3 c      -0.000000   0.016060  -1.349898    0.000000   0.004551   0.025261
+   4 o      -0.000000   0.229720   1.095152   -0.000000  -0.007886   0.026394
+
+ string: finished bead  20 energy=       -113.767724
+
+ string: running bead                    21
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000021.movecs
+  output vectors  = ./h2co_zts_par_dat_000021.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     130.5s
+
+
+ Starting SCF solution at     130.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.774602637181
+      One-electron energy =   -217.000044270179
+      Two-electron energy =     71.907604679248
+ Nuclear repulsion energy =     31.317836953750
+
+        Time for solution =      0.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h      -0.000000   2.005079   1.060781    0.000000  -0.011572  -0.034301
+   2 h       0.000000  -1.943227  -1.881558    0.000000   0.015558  -0.005386
+   3 c      -0.000000   0.036701  -1.391761    0.000000   0.002991   0.019612
+   4 o      -0.000000   0.226265   1.052934   -0.000000  -0.006978   0.020075
+
+ string: finished bead  21 energy=       -113.774603
+
+ string: running bead                    22
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000022.movecs
+  output vectors  = ./h2co_zts_par_dat_000022.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     130.6s
+
+
+ Starting SCF solution at     130.6s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.779524186144
+      One-electron energy =   -216.897365725891
+      Two-electron energy =     71.865934992262
+ Nuclear repulsion energy =     31.251906547484
+
+        Time for solution =      0.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   2.000534   1.181539   -0.000000  -0.006667  -0.023379
+   2 h       0.000000  -1.943597  -1.880936    0.000000   0.010715  -0.003416
+   3 c      -0.000000   0.058069  -1.437422   -0.000000   0.001734   0.013533
+   4 o      -0.000000   0.226425   1.007897    0.000000  -0.005782   0.013263
+
+ string: finished bead  22 energy=       -113.779524
+
+ string: running bead                    23
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "ao basis"
+  functions       =    34
+  atoms           =     4
+  closed shells   =     8
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF
+  input vectors   = ./h2co_zts_par_dat_000023.movecs
+  output vectors  = ./h2co_zts_par_dat_000023.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Forming initial guess at     130.5s
+
+
+ Starting SCF solution at     130.5s
+
+
+
+       Final RHF  results
+       ------------------
+
+         Total SCF energy =   -113.782501302295
+      One-electron energy =   -216.753270557507
+      Two-electron energy =     71.805709862340
+ Nuclear repulsion energy =     31.165059392872
+
+        Time for solution =      0.2s
+
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 h       0.000000   1.981970   1.308306   -0.000000  -0.002676  -0.011927
+   2 h      -0.000000  -1.944027  -1.880138    0.000000   0.005752  -0.001421
+   3 c      -0.000000   0.078748  -1.480334    0.000000   0.000651   0.006933
+   4 o       0.000000   0.225929   0.967541   -0.000000  -0.003727   0.006415
+
+ string: finished bead  23 energy=       -113.782501
+
+ string: gmax,grms,xrms,xmax=  0.11072913297856979        2.7071927620402218E-002   5.3732086240667656E-005   4.9555445843272412E-004
+ string: switching to fixed  point, stepsize=   1.2500000000000002E-002
+@zts    32   0.000054   0.000496   -113.8663312   -113.7013332   -113.7835161   -113.7003324   -113.7776267    132.9
+ string: Path Energy #                   32
+ string:                     1  -113.86633121957185     
+ string:                     2  -113.86476195513731     
+ string:                     3  -113.86049348499313     
+ string:                     4  -113.85382591812194     
+ string:                     5  -113.84447099650082     
+ string:                     6  -113.83189685274881     
+ string:                     7  -113.81578490699671     
+ string:                     8  -113.79643118582817     
+ string:                     9  -113.77486137086726     
+ string:                    10  -113.75207721843836     
+ string:                    11  -113.72985871786911     
+ string:                    12  -113.71181955104237     
+ string:                    13  -113.70133324801952     
+ string:                    14  -113.70033235075559     
+ string:                    15  -113.70786356564193     
+ string:                    16  -113.72067232600889     
+ string:                    17  -113.73521276619196     
+ string:                    18  -113.74819569300703     
+ string:                    19  -113.75894953948415     
+ string:                    20  -113.76772392893497     
+ string:                    21  -113.77460263718078     
+ string:                    22  -113.77952418614419     
+ string:                    23  -113.78250130229509     
+ string:                    24  -113.78351608545202     
+@zts The string calculation converged
+
+@zts Bead number    1  Potential Energy =    -113.866331219572
+     4
+ geometry
+ h                     0.00000000     0.92415102    -1.07411939
+ h                     0.00000000    -0.92415102    -1.07411939
+ c                     0.00000000     0.00000000    -0.49305547
+ o                     0.00000000     0.00000000     0.69129425
+@zts Bead number    2  Potential Energy =    -113.864761955137
+     4
+ geometry
+ h                     0.00000000     0.97063065    -0.99705704
+ h                    -0.00000000    -0.94763744    -1.07057294
+ c                    -0.00000000     0.00042283    -0.49399951
+ o                    -0.00000000    -0.00001334     0.69135287
+@zts Bead number    3  Potential Energy =    -113.860493484993
+     4
+ geometry
+ h                     0.00000000     1.00689009    -0.92795315
+ h                    -0.00000000    -0.97684253    -1.05033334
+ c                    -0.00000000     0.00052854    -0.49413730
+ o                    -0.00000000    -0.00013911     0.69026451
+@zts Bead number    4  Potential Energy =    -113.853825918122
+     4
+ geometry
+ h                     0.00000000     1.03653528    -0.85375596
+ h                    -0.00000000    -1.00063932    -1.02556231
+ c                     0.00000000     0.00059203    -0.49421296
+ o                    -0.00000000     0.00002816     0.68980140
+@zts Bead number    5  Potential Energy =    -113.844470996501
+     4
+ geometry
+ h                     0.00000000     1.06149225    -0.76793872
+ h                    -0.00000000    -1.01557906    -1.00737769
+ c                     0.00000000     0.00140329    -0.49575244
+ o                     0.00000000    -0.00002847     0.68961599
+@zts Bead number    6  Potential Energy =    -113.831896852749
+     4
+ geometry
+ h                     0.00000000     1.08163961    -0.67109171
+ h                    -0.00000000    -1.02332950    -0.99868969
+ c                     0.00000000     0.00376180    -0.49898817
+ o                     0.00000000    -0.00011806     0.68935703
+@zts Bead number    7  Potential Energy =    -113.815784906997
+     4
+ geometry
+ h                     0.00000000     1.09708317    -0.56537416
+ h                    -0.00000000    -1.02427847    -0.99802454
+ c                     0.00000000     0.00837437    -0.50384521
+ o                     0.00000000    -0.00007092     0.68922061
+@zts Bead number    8  Potential Energy =    -113.796431185828
+     4
+ geometry
+ h                     0.00000000     1.10142479    -0.45975812
+ h                    -0.00000000    -1.02617462    -0.99880677
+ c                     0.00000000     0.00960727    -0.51076827
+ o                     0.00000000    -0.00002859     0.68919064
+@zts Bead number    9  Potential Energy =    -113.774861370867
+     4
+ geometry
+ h                     0.00000000     1.09817673    -0.35433298
+ h                     0.00000000    -1.02619597    -0.99886978
+ c                    -0.00000000     0.00962357    -0.51699738
+ o                     0.00000000     0.00109347     0.69204706
+@zts Bead number   10  Potential Energy =    -113.752077218438
+     4
+ geometry
+ h                     0.00000000     1.08816022    -0.25247136
+ h                    -0.00000000    -1.02621195    -0.99906021
+ c                    -0.00000000     0.00712185    -0.52477943
+ o                     0.00000000     0.00335615     0.69549096
+@zts Bead number   11  Potential Energy =    -113.729858717869
+     4
+ geometry
+ h                     0.00000000     1.07435822    -0.15639397
+ h                     0.00000000    -1.02630445    -0.99918688
+ c                    -0.00000000     0.00262059    -0.53541534
+ o                     0.00000000     0.00902550     0.69764028
+@zts Bead number   12  Potential Energy =    -113.711819551042
+     4
+ geometry
+ h                     0.00000000     1.06328981    -0.07821399
+ h                    -0.00000000    -1.02635851    -0.99912922
+ c                    -0.00000000    -0.00120154    -0.55323377
+ o                     0.00000000     0.02599500     0.69305327
+@zts Bead number   13  Potential Energy =    -113.701333248020
+     4
+ geometry
+ h                     0.00000000     1.05476298    -0.01190325
+ h                    -0.00000000    -1.02650179    -0.99911347
+ c                    -0.00000000    -0.00534746    -0.57525523
+ o                     0.00000000     0.04959594     0.68357783
+@zts Bead number   14  Potential Energy =    -113.700332350756
+     4
+ geometry
+ h                     0.00000000     1.04875382     0.04762145
+ h                     0.00000000    -1.02661558    -0.99904544
+ c                    -0.00000000    -0.00978316    -0.59914656
+ o                     0.00000000     0.07719539     0.67040543
+@zts Bead number   15  Potential Energy =    -113.707863565642
+     4
+ geometry
+ h                     0.00000000     1.04556369     0.10947399
+ h                    -0.00000000    -1.02672337    -0.99898946
+ c                    -0.00000000    -0.01336928    -0.62207606
+ o                     0.00000000     0.10288317     0.65574527
+@zts Bead number   16  Potential Energy =    -113.720672326009
+     4
+ geometry
+ h                     0.00000000     1.04394398     0.18006973
+ h                     0.00000000    -1.02698948    -0.99875931
+ c                    -0.00000000    -0.01558515    -0.64231819
+ o                     0.00000000     0.12204790     0.64212641
+@zts Bead number   17  Potential Energy =    -113.735212766192
+     4
+ geometry
+ h                    -0.00000000     1.04256156     0.26689902
+ h                     0.00000000    -1.02707223    -0.99855154
+ c                     0.00000000    -0.01518341    -0.65803421
+ o                    -0.00000000     0.12839954     0.63188383
+@zts Bead number   18  Potential Energy =    -113.748195693007
+     4
+ geometry
+ h                    -0.00000000     1.04580443     0.35296214
+ h                    -0.00000000    -1.02733036    -0.99776230
+ c                     0.00000000    -0.01037232    -0.67308703
+ o                     0.00000000     0.12689700     0.61989407
+@zts Bead number   19  Potential Energy =    -113.758949539484
+     4
+ geometry
+ h                    -0.00000000     1.05305390     0.42681345
+ h                     0.00000000    -1.02751527    -0.99736912
+ c                    -0.00000000    -0.00177715    -0.69267536
+ o                     0.00000000     0.12430514     0.60126395
+@zts Bead number   20  Potential Energy =    -113.767723928935
+     4
+ geometry
+ h                    -0.00000000     1.05897733     0.49477134
+ h                     0.00000000    -1.02784249    -0.99669956
+ c                    -0.00000000     0.00849839    -0.71433513
+ o                    -0.00000000     0.12156255     0.57952936
+@zts Bead number   21  Potential Energy =    -113.774602637181
+     4
+ geometry
+ h                    -0.00000000     1.06104236     0.56134118
+ h                     0.00000000    -1.02831146    -0.99567752
+ c                    -0.00000000     0.01942159    -0.73648826
+ o                    -0.00000000     0.11973426     0.55718887
+@zts Bead number   22  Potential Energy =    -113.779524186144
+     4
+ geometry
+ h                     0.00000000     1.05863729     0.62524350
+ h                     0.00000000    -1.02850707    -0.99534829
+ c                    -0.00000000     0.03072860    -0.76065124
+ o                    -0.00000000     0.11981901     0.53335599
+@zts Bead number   23  Potential Energy =    -113.782501302295
+     4
+ geometry
+ h                     0.00000000     1.04881354     0.69232603
+ h                    -0.00000000    -1.02873464    -0.99492650
+ c                    -0.00000000     0.04167184    -0.78335907
+ o                     0.00000000     0.11955639     0.51200070
+@zts Bead number   24  Potential Energy =    -113.783516085452
+     4
+ geometry
+ h                     0.00000000     1.03331047     0.76926100
+ h                     0.00000000    -1.02952264    -0.99364962
+ c                     0.00000000     0.05372573    -0.80091595
+ o                     0.00000000     0.12080776     0.49849550
+
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+
+                                     CITATION
+                                     --------
+                Please cite the following reference when publishing
+                           results obtained with NWChem:
+
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+
+                                      AUTHORS
+                                      -------
+  E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
+       A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
+   H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
+    K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
+     M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
+     S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
+      V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
+        J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
+        A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
+     D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
+     B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis,
+     A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
+   H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
+    K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
+   H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
+   A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
+   R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
+   K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
+                               A. T. Wong, Z. Zhang.
+
+ Total times  cpu:      133.3s     wall:      133.3s
diff --git a/src/optim/string/GNUmakefile b/src/optim/string/GNUmakefile
index 929cb1a132..2977a2e149 100644
--- a/src/optim/string/GNUmakefile
+++ b/src/optim/string/GNUmakefile
@@ -2,13 +2,13 @@
 # $Id$
 #
 
-OBJ_OPTIMIZE =  string.o string_input.o
+OBJ_OPTIMIZE =  string.o string_parallel.o string_input.o
 
 LIBRARY=liboptim.a
 
 HEADERS=
 
-USES_BLAS= string.F
+USES_BLAS= string.F string_parallel.F
 
 include ../../config/makefile.h
 
diff --git a/src/optim/string/string.F b/src/optim/string/string.F
index b7b351efea..643a9b6667 100644
--- a/src/optim/string/string.F
+++ b/src/optim/string/string.F
@@ -30,6 +30,7 @@ C> @{
 ! string:linopt   : Turn on/off linear optimization
 ! string:projection1  : Turn off/on projection of gradient
 ! string:pathguess  : which method for guessing path from 1 to TS to N
+! string:mode     : do all beads in serial or parallel
 
 
 ! This code requires at two or three geometry blocks to be defined
@@ -51,6 +52,7 @@ C> @{
 #include "geom.fh"
 #include "global.fh"
 #include "stdio.fh"
+#include "inp.fh"
 
 
 ! Input parameters that do not get changed
@@ -69,15 +71,14 @@ C> @{
       logical converged, freeze1, freezeN, newchain,hasmiddle,impose
       logical oprint,value
       character*255 geom_name
+      character*8 mode
       integer geom_len,nbeads_exist
       integer lold_coords,kold_coords,j1,j2,shift,shift1,shift2,m
       integer string_algorithm
       integer ks,km,ke,ifit(2),wfit(2),nfit
 
 *     **** external functions ****
-      integer     inp_strlen
       character*7 bead_index_name
-      external    inp_strlen
       external    bead_index_name
 
 
@@ -111,6 +112,9 @@ C> @{
      >                 string_algorithm))
      >     string_algorithm = 3
 
+! mode
+      if(.not.rtdb_cget(rtdb,'string:mode',1,mode)) mode = 'serial'
+
 ! The general geometry structure
       if (.not. geom_create(geom, 'geometry'))
      &   call errquit('task_string: geom_create?', 911, GEOM_ERR)
@@ -144,13 +148,16 @@ C> @{
      $                    l_tmp_list, k_tmp_list))
      $     call errquit('task_string: memory', size, MA_ERR)
 
-      size = 3*natoms
-      if(.not.ma_push_get(mt_dbl,size,'mass',l_mass, k_mass))
+      if(.not.ma_push_get(mt_dbl,natoms,'mass',l_mass, k_mass))
      $     call errquit('task_string: memory', size, MA_ERR)
       if (.not.geom_masses_get(geom,natoms,dbl_mb(k_mass)))
      $     call errquit('task_string: masses?',geom,GEOM_ERR)
       call dscal(natoms,1822.89d0,dbl_mb(k_mass),1)
 
+      if (inp_compare(.false.,'parallel',mode)) then
+        if (ga_nnodes().lt.nbeads) mode = 'serial'
+      endif
+
 
 ! Warning: No way to read in all nbead geomtries
 
@@ -350,7 +357,7 @@ c        **** impose ****
      &       dbl_mb(k_tmp_list+3*natoms*nbeads*m),
      &       dbl_mb(k_tmp_list+3*natoms*nbeads*2*m),
      &       dbl_mb(k_mass),
-     &    interpol,freeze1,freezeN,converged)
+     &    interpol,freeze1,freezeN,converged,mode)
       if (.not. rtdb_put(rtdb,'opt:string',mt_log,1,.false.))
      $     call errquit('task_string: rtdb_put failed',0,
      &       RTDB_ERR)
@@ -397,7 +404,7 @@ C> @}
      &    natoms,middle,
      &    coords,geom,rtdb,dg,energy,dVdx,dcoords,coords_old,wrk,
      &    m,coords_list,dVdx_list,HdVdx,masses,
-     &    interpol,freeze1,freezeN,converged)
+     &    interpol,freeze1,freezeN,converged,mode)
       implicit none
       
 ! External stuff
@@ -425,6 +432,7 @@ C> @}
       integer rtdb   ! The runtime database
       integer interpol ! The style of interpolation
       logical freeze1, freezeN ! Freeze ends of string
+      character*8 mode ! the mode of execution: serial or parallel
 
 ! Input/output
       real*8  coords(3,natoms,nbeads)
@@ -563,9 +571,17 @@ C> @}
       end do
 
       !*** Calculate the energy and forces for each bead ***
-      call zts_runall(rtdb,geom,natoms,nbeads,0,
-     >                      freeze1,freezeN,projection1,
-     >                      coords,energy,dVdx)
+      if (inp_compare(.false.,'serial',mode)) then
+        call zts_runall(rtdb,geom,natoms,nbeads,0,
+     >                        freeze1,freezeN,projection1,
+     >                        coords,energy,dVdx)
+      else if (inp_compare(.false.,'parallel',mode)) then
+        call zts_runall_parallel(rtdb,geom,natoms,nbeads,0,
+     >                        freeze1,freezeN,projection1,
+     >                        coords,energy,dVdx)
+      else
+        call errquit("zts_mepgs",0,CAPMIS_ERR)
+      endif
       sum0 = ddot(ng,dVdx,1,dVdx,1)
       sum0_old = sum0
       manyjj = 0
@@ -655,10 +671,17 @@ C> @}
              end if
              call string_move(alpha,interpol,geom,natoms,nbeads,
      >                      dg,wrk,dcoords,coords_old,HdVdx,coords)
-
-             call zts_runall(rtdb,geom,natoms,nbeads,nstep,
-     >                      freeze1,freezeN,projection1,
-     >                      coords,energy,dVdx)
+             if (inp_compare(.false.,'serial',mode)) then
+               call zts_runall(rtdb,geom,natoms,nbeads,nstep,
+     >                        freeze1,freezeN,projection1,
+     >                        coords,energy,dVdx)
+             else if (inp_compare(.false.,'parallel',mode)) then
+               call zts_runall_parallel(rtdb,geom,natoms,nbeads,nstep,
+     >                        freeze1,freezeN,projection1,
+     >                        coords,energy,dVdx)
+             else
+               call errquit("zts_mepgs",0,CAPMIS_ERR)
+             endif
              sum0 = ddot(ng,dVdx,1,dVdx,1)
 
              finishedstep = (sum0.le.sum0_old).or.
@@ -697,9 +720,17 @@ C> @}
           call string_verlet_move(stepsize,interpol,geom,natoms,nbeads,
      >                    dg,wrk,masses,dcoords,coords_old,dVdx,coords)
 
-          call zts_runall(rtdb,geom,natoms,nbeads,nstep,
-     >                    freeze1,freezeN,projection1,
-     >                    coords,energy,dVdx)
+          if (inp_compare(.false.,'serial',mode)) then
+            call zts_runall(rtdb,geom,natoms,nbeads,nstep,
+     >                      freeze1,freezeN,projection1,
+     >                      coords,energy,dVdx)
+          else if (inp_compare(.false.,'parallel',mode)) then
+            call zts_runall_parallel(rtdb,geom,natoms,nbeads,nstep,
+     >                      freeze1,freezeN,projection1,
+     >                      coords,energy,dVdx)
+          else
+            call errquit("zts_mepgs",0,CAPMIS_ERR)
+          endif
 
         end if
 
@@ -1848,7 +1879,7 @@ C> @}
      &          'zts_meps: failed getting gradient',0,RTDB_ERR)
             if (oprint) 
      >        write(*,'(A,I3,A,F18.6)') 
-     >        "string: finished bead ",i," energy=",energy(i)
+     >        " string: finished bead ",i," energy=",energy(i)
          end if
       end do
 
diff --git a/src/optim/string/string_input.F b/src/optim/string/string_input.F
index 0a80a032b4..10c2aa3c60 100644
--- a/src/optim/string/string_input.F
+++ b/src/optim/string/string_input.F
@@ -16,6 +16,7 @@ c
 c   local variable
 c
       character*255 field,geom_name,test2
+      character*8   mode ! "serial" or "parallel"
       real*8 tol, temp, stepsize
       integer nbeads, maxit, interpol,ind,i
       logical frze
@@ -30,6 +31,7 @@ c
 c
 c     ----- read values from input -----
 c
+      mode = "serial" ! default setting: loop over beads
  10   if(.not.inp_read())
      $     call errquit('string_input: unexpected eof',911, INPUT_ERR)
       if (.not. inp_a(field))
@@ -169,9 +171,29 @@ c     ----------------------------
             if (.not. rtdb_put(rtdb,'bead_list:new',mt_log,1,.false.))
      >        call errquit('string_input: rtdb put failed',34,
      >        RTDB_ERR)
-
          end if
-
+c
+c     mode ["serial"|"parallel"]
+c     --------------------------
+c     - serial means: loop over all beads calculating the energy and
+c       gradient one bead at a time.
+c     - parallel means: calculate the energy and gradients for all beads
+c       at once, executing every bead on a different processor group.
+c       This requires at least as many processors as there are beads.
+c     In either case there is also parallelism within executing every
+c     bead.
+      else if (inp_compare(.false.,'mode', field)) then
+         if (inp_a(mode)) then
+           if(inp_compare(.false.,'serial',mode).or.
+     &        inp_compare(.false.,'parallel',mode)) then
+           else
+             call errquit('string_input: invalid option for mode: '//
+     &                    mode,0,INPUT_ERR)
+           endif
+           if (.not. rtdb_cput(rtdb,'string:mode',1,mode))
+     &        call errquit('string_input: rtdb put failed',35,
+     &        RTDB_ERR)
+         endif
 c
       else
          call errquit('string_input: unknown directive',0, INPUT_ERR)
diff --git a/src/optim/string/string_parallel.F b/src/optim/string/string_parallel.F
new file mode 100644
index 0000000000..9637933b69
--- /dev/null
+++ b/src/optim/string/string_parallel.F
@@ -0,0 +1,495 @@
+*     ****************************************
+*     *                                      *
+*     *             zts_runall_parallel      *
+*     *                                      *
+*     ****************************************
+!>
+!> @brief Run all beads concurrently
+!>
+!> Rather than looping over all beads this subroutine runs
+!> all beads at the same time. To do so the GA processor
+!> group is split into as many subgroups as there are beads.
+!> In every subgroup an appropriate copy of the RTDB with
+!> the right geometry and the movecs are created. Subquently
+!> every subgroup calls the gradient module on its bead.
+!>
+!> @param rtdb        global runtime database file handle
+!> @param geom        global geometry handle
+!> @param natoms      the number of atoms in the geometry
+!> @param nbeads      the number of beads in the string
+!> @param nstep       the number of the current step
+!> @param freeze1     shall the structure of the 1st bead be frozen?
+!> @param freezeN     shall the structure of the last bead be frozen?
+!> @param projection1 shall the gradient be projected on the
+!>                    perpendicular of the path?
+!> @param coords      the atomic coordinates of all beads
+!> @param energy      the total energies for all beads
+!> @param dVdx        the atomic gradients of all beads
+!>
+      subroutine zts_runall_parallel(
+     >                      rtdb,geom,natoms,nbeads,nstep,
+     >                      freeze1,freezeN,projection1,
+     >                      coords,energy,dVdx)
+      implicit none
+      integer rtdb,geom
+      integer natoms,nbeads,nstep
+      logical freeze1,freezeN,projection1,tmpVar
+      real*8 coords(3,natoms,nbeads)
+      real*8 energy(nbeads)
+      real*8 dVdx(3,natoms,nbeads)
+
+#include "global.fh"
+#include "mafdecls.fh"
+#include "rtdb.fh"
+#include "errquit.fh"
+#include "geom.fh"
+#include "util.fh"
+#include "inp.fh"
+#include "stdio.fh"
+#include "bgj_common.fh"
+
+*     **** local variables ****
+      logical skip1,skip2,status,oprint,ignore
+      integer i,j,k
+      integer permlen,movecslen
+      character*255 movecs_name,perm_name
+      real*8 g1(3),g2(3),g3(3),tmp
+      integer nprocs_per_bead
+      integer nprocs_remainder
+      integer nprocs_for_bead(nbeads)
+      character*255 global_rtdb_fname
+      integer glbl_len
+      character*255 bead_rtdb_fname
+      character*255 file_prefix
+      character*255 bead_out_fname
+      integer bead_len, prefix_len
+      character*255 movecs_out
+      character*255 bead_movecs_out
+      integer bead_movecs_len
+      integer global_pgroup, global_iproc, global_nproc
+      integer bead_pgroup, bead_iproc, bead_nproc
+      integer ibead_lo, ibead_hi, mybead, imiddle_bead
+      integer nactive_beads
+      integer ilow, ihigh, ii
+      integer np, ip, iplo, iphi, iproc, nproc
+      integer nmygrpproc
+      character*132 line
+      integer ifile, ierr
+      real*8  tmp_energy
+      real*8, allocatable :: tmp_dVdx(:,:)
+      integer, allocatable :: iproc_to_bead(:)
+      integer, allocatable :: mygrpprocs(:)
+
+*     **** external functions ****
+      logical  task_gradient
+      external task_gradient
+      character*7 bead_index_name
+      external    bead_index_name
+#ifndef GANXTVAL
+      logical, external :: util_statldb
+#endif
+
+      oprint = (ga_nodeid().eq.0)
+      nproc = ga_nnodes()
+      iproc = ga_nodeid()
+      allocate(iproc_to_bead(0:nproc-1))
+      allocate(mygrpprocs(0:nproc-1))
+      allocate(tmp_dVdx(1:3,1:natoms))
+      if (nstep.eq.0) then
+#ifndef GANXTVAL
+        !*** Turn dynamics load balancing off, never turn back on!
+        if (util_statldb(.true.,rtdb)) then
+          if (iproc.eq.0) 
+     &      write(luout,*)' Switched to static load balancing'
+        endif
+#endif
+        !*** Do not use disk for DFT scratch files, never turn back on!
+        if(.not.rtdb_put(rtdb,'dft:largenode',mt_log,1,.true.))
+     &    call errquit('zts_runall_parallel: rtdb_put nodisk failed',
+     &                 1,RTDB_ERR)
+        if (.not. rtdb_put(rtdb, 'dft:noio', mt_int, 1, 1))
+     &    call errquit('zts_runall_parallel: rtdb_put noio failed',
+     &                 1,RTDB_ERR)
+        if(.not.rtdb_put(rtdb,'dft:xcreplicated',mt_log,1,.false.))
+     &    call errquit('zts_runall_parallel: rtdb_put xcreplicated '
+     &                 //'fail',1,RTDB_ERR)
+        !*** Switch to direct to avoid IO for integrals
+        call fock_force_direct(rtdb)
+        if (.not. rtdb_put(rtdb, 'int2e:filesize', MT_INT, 1, -1))
+     &    call errquit("zts_runall_parallel: rtdb put "
+     &                 //"int2e:filesize failed",0,RTDB_ERR)
+        if (.not. rtdb_put(rtdb, 'int2e:memsize', MT_INT, 1, -1))
+     &    call errquit("zts_runall_parallel: rtdb put int2e:memsize "
+     &                 //"failed",0,RTDB_ERR)
+      endif
+
+      !*** Calculate the energy and forces for each bead ***
+      call dcopy(3*natoms*nbeads,0.0d0,0,dVdx,1)
+      !*** Skip the gradient for frozen stuff, unless first step - need E ***
+      !*** Node 0 needs to keep first and last energy for global sum      ***
+      skip1 = freeze1.and.(nstep.gt.0)
+      skip2 = freezeN.and.(nstep.gt.0)
+      ibead_lo = 1
+      ibead_hi = nbeads
+      if (iproc.eq.0) then
+        if (skip1) then
+          ibead_lo = 2
+        endif
+        if (skip2) then
+          ibead_hi = nbeads-1
+        endif
+      endif
+      do i=ibead_lo, ibead_hi
+        energy(i) = 0.0d0
+      enddo
+      nactive_beads=nbeads
+      if (skip1) nactive_beads=nactive_beads-1
+      if (skip2) nactive_beads=nactive_beads-1
+      nprocs_per_bead=nproc/nactive_beads
+      nprocs_remainder=mod(nproc,nactive_beads)
+      !*** All processors need to agree on who works on what
+      ibead_lo = 1
+      ibead_hi = nbeads
+      if (skip1) then
+        ibead_lo = 2
+      endif
+      if (skip2) then
+        ibead_hi = nbeads-1
+      endif
+      nprocs_for_bead=0
+      do i = ibead_lo, ibead_hi
+        nprocs_for_bead(i) = nprocs_per_bead
+      enddo
+      if (nprocs_remainder.gt.0) then
+        !*** transition state SCF typically converges slower
+        !*** add remainder procs to the middle of the string
+        imiddle_bead = nbeads/2
+        if (mod(nbeads,2).ne.0) imiddle_bead = imiddle_bead + 1
+        ilow  = imiddle_bead - nprocs_remainder/2
+        ihigh = imiddle_bead + nprocs_remainder/2
+        if (mod(nprocs_remainder,2).eq.0) ilow = ilow + 1
+        do i = ilow, ihigh
+          nprocs_for_bead(i) = nprocs_for_bead(i) + 1
+        enddo
+      endif
+      !*** Check we did this right
+      np = 0
+      do i=1,nbeads
+        np = np + nprocs_for_bead(i)
+      enddo
+      if (np.ne.nproc) then
+        call errquit('zts_runall_parallel: nprocs_for_bead '//
+     &               'miscalculated',np,UERR)
+      endif
+      !*** Build table for global proc-id to bead to work on
+      ip = 0
+      do i=1,nbeads
+        iplo = ip
+        iphi = ip + nprocs_for_bead(i)-1
+        do ii = iplo, iphi
+          iproc_to_bead(ii) = i
+        enddo
+        ip = ip + nprocs_for_bead(i)
+      enddo
+      mybead = iproc_to_bead(iproc)
+      nmygrpproc = 0
+      do ip = 0, nproc-1
+        if (mybead.eq.iproc_to_bead(ip)) then
+          mygrpprocs(nmygrpproc) = ip
+          nmygrpproc = nmygrpproc + 1
+        endif
+      enddo
+      !*** Switching to the bead local group
+      global_pgroup = ga_pgroup_get_default()
+      global_iproc  = iproc
+      global_nproc  = nproc
+      bead_pgroup   = ga_pgroup_create(mygrpprocs,nmygrpproc)
+      bead_iproc    = ga_pgroup_nodeid(bead_pgroup)
+      bead_nproc    = ga_pgroup_nnodes(bead_pgroup)
+      !*** Each bead will need to have its own RTDB with its own
+      !*** geometry and movecs file
+      !flush(rtdb)
+      if (.not. rtdb_getfname(rtdb,global_rtdb_fname)) 
+     &  call errquit('zts_runall_parallel: rtdb_getfname failed',
+     &               0,RTDB_ERR)
+      if (.not.rtdb_close(rtdb,'keep')) then
+        call errquit("zts_runall_parallel: closing global "//
+     &                "rtdb failed",0,RTDB_ERR)
+      endif
+      if (nstep.eq.0) then
+        !*** We need to replicate the RTDB for every bead
+        do i = 1, nbeads
+          glbl_len = inp_strlen(global_rtdb_fname)
+          bead_rtdb_fname = global_rtdb_fname(1:(glbl_len-3))
+          bead_rtdb_fname = bead_rtdb_fname(1:(glbl_len-3))//
+     &                      bead_index_name(i)//'.db'
+          bead_len = inp_strlen(bead_rtdb_fname)
+          if (global_iproc.eq.0) then
+            inquire(file=global_rtdb_fname,exist=status)
+            if (status) then
+              call util_file_copy(global_rtdb_fname(1:glbl_len),
+     &                            bead_rtdb_fname(1:bead_len))
+            endif
+          endif
+        enddo
+      endif
+      call ga_sync()
+      !*** Switch process group
+      call ga_pgroup_set_default(bead_pgroup)
+      bead_iproc = ga_nodeid()
+      bead_nproc = ga_nnodes()
+      !*** Redirect standard output to additional files
+      if (global_iproc.ne.0) then
+        if (bead_iproc.eq.0) then
+          glbl_len = inp_strlen(global_rtdb_fname)
+          bead_out_fname = global_rtdb_fname(1:(glbl_len-3))
+          bead_out_fname = bead_out_fname(1:(glbl_len-3))//
+     &                     bead_index_name(mybead)//'.out'
+#ifdef USE_SUBGROUPS
+          LuOut = 6
+#endif
+          open(UNIT=LuOut,FILE=bead_out_fname)
+        endif
+      endif
+      glbl_len = inp_strlen(global_rtdb_fname)
+      file_prefix = global_rtdb_fname(1:(glbl_len-3))//
+     &              bead_index_name(mybead)
+      prefix_len = inp_strlen(file_prefix)
+      bead_rtdb_fname = file_prefix(1:prefix_len)//'.db'
+      bead_len = inp_strlen(bead_rtdb_fname)
+      if (.not.rtdb_open(bead_rtdb_fname(1:bead_len), 'old', rtdb))
+     &  call errquit('zts_runall_parallel: opening bead rtdb '//
+     &               'file failed',0,RTDB_ERR)
+      bgj_rtdb = rtdb
+      call util_file_prefix_set(file_prefix)
+      if (.not.rtdb_put(rtdb,"scf:converged",mt_log,1,.false.))
+     >  call errquit('zts_runall_parallel: scf:converged put',0,0)
+      if (.not.rtdb_put(rtdb,"dft:converged",mt_log,1,.false.))
+     >  call errquit('zts_runall_parallel: dft:converged put',0,0)
+
+      if (nstep.eq.0) then
+        !*** We to update the file prefix on the bead RTDB file
+        call util_file_info_rtdb(rtdb)
+        !*** We need to reset the output movecs file
+        if (rtdb_cget(rtdb,'scf:output vectors',1,movecs_out)) then
+          bead_movecs_len = inp_strlen(movecs_out)-7
+          bead_movecs_out = movecs_out(1:bead_movecs_len)//
+     >                      bead_index_name(mybead)//'.movecs'
+        else
+          bead_movecs_out = bead_rtdb_fname(1:bead_len-3)//
+     >                      '.movecs'
+        endif
+        if (.not.rtdb_cput(rtdb,'scf:output vectors',1,
+     >                     bead_movecs_out)) then
+          call errquit('zts_runall_parallel: scf:output vectors put',
+     &                 0,0)
+        endif
+        if (rtdb_cget(rtdb,'dft:output vectors',1,movecs_out)) then
+          bead_movecs_len = inp_strlen(movecs_out)-7
+          bead_movecs_out = movecs_out(1:bead_movecs_len)//
+     >                      bead_index_name(mybead)//'.movecs'
+        else
+          bead_movecs_out = bead_rtdb_fname(1:bead_len-3)//
+     >                      '.movecs'
+        endif
+        if (.not.rtdb_cput(rtdb,'dft:output vectors',1,
+     &                     bead_movecs_out)) then
+          call errquit('zts_runall_parallel: dft:output vectors put',
+     &                 0,0)
+        endif
+        !*** We want only one bead to print the basis set information
+        !*** and suppress that output for all other beads
+        if (mybead.ne.1) then
+          if(.not.rtdb_put(rtdb,"basisprint:ao basis",mt_log,1,.false.))
+     &      call errquit("zts_runall_parallel: 'basisprint:ao basis'"
+     &                 //" put",0,RTDB_ERR)
+          if(.not.rtdb_put(rtdb,"basisprint:cd basis",mt_log,1,.false.))
+     &      call errquit("zts_runall_parallel: 'basisprint:cd basis'"
+     &                 //" put",0,RTDB_ERR)
+          if(.not.rtdb_put(rtdb,"basisprint:xc basis",mt_log,1,.false.))
+     &      call errquit("zts_runall_parallel: 'basisprint:xc basis'"
+     &                 //" put",0,RTDB_ERR)
+          if(.not.rtdb_put(rtdb,"basisprint:ecp basis",mt_log,1,
+     &                     .false.))
+     &      call errquit("zts_runall_parallel: 'basisprint:ecp basis'"
+     &                 //" put",0,RTDB_ERR)
+          if(.not.rtdb_put(rtdb,"basisprint:ri-mp2 basis",mt_log,1,
+     &                     .false.))
+     &      call errquit("zts_runall_parallel: "
+     &                 //"'basisprint:ri-mp2 basis'"
+     &                 //" put",0,RTDB_ERR)
+        endif
+      else if (nstep.eq.1) then
+        !*** We need to reset the input movecs file
+        if (rtdb_cget(rtdb,'scf:output vectors',1,movecs_out)) then
+          if (.not.rtdb_cput(rtdb,'scf:input vectors',1,
+     >                       movecs_out)) then
+            call errquit('zts_runall_parallel: scf:input vectors put',
+     &                   0,0)
+          endif
+        endif
+        if (rtdb_cget(rtdb,'dft:output vectors',1,movecs_out)) then
+          if (.not.rtdb_cput(rtdb,'dft:input vectors',1,
+     >                       movecs_out)) then
+            call errquit('zts_runall_parallel: dft:input vectors put',
+     &                   0,0)
+          endif
+        endif 
+        !*** Suppress the basis set output now also for the first bead
+        !*** (we have already printed this information in step 0).
+        if (mybead.eq.1) then
+          if(.not.rtdb_put(rtdb,"basisprint:ao basis",mt_log,1,.false.))
+     &      call errquit("zts_runall_parallel: 'basisprint:ao basis'"
+     &                 //" put",0,RTDB_ERR)
+          if(.not.rtdb_put(rtdb,"basisprint:cd basis",mt_log,1,.false.))
+     &      call errquit("zts_runall_parallel: 'basisprint:cd basis'"
+     &                 //" put",0,RTDB_ERR)
+          if(.not.rtdb_put(rtdb,"basisprint:xc basis",mt_log,1,.false.))
+     &      call errquit("zts_runall_parallel: 'basisprint:xc basis'"
+     &                 //" put",0,RTDB_ERR)
+          if(.not.rtdb_put(rtdb,"basisprint:ecp basis",mt_log,1,
+     &                     .false.))
+     &      call errquit("zts_runall_parallel: 'basisprint:ecp basis'"
+     &                 //" put",0,RTDB_ERR)
+          if(.not.rtdb_put(rtdb,"basisprint:ri-mp2 basis",mt_log,1,
+     &                     .false.))
+     &      call errquit("zts_runall_parallel: "
+     &                 //"'basisprint:ri-mp2 basis'"
+     &                 //" put",0,RTDB_ERR)
+        endif
+      endif
+      !*** Update the geometry 
+      if ( .not. geom_cart_coords_set( geom, coords(1,1,mybead) ) )
+     >   call errquit('zts_runall_parallel: set geometry',0,GEOM_ERR)
+      call sym_geom_project(geom, 1.0d-6)
+      if (.not. geom_rtdb_store(rtdb, geom, 'geometry'))
+     >  call errquit('zts_runall_parallel: store geometry',0,GEOM_ERR)
+      !*** Run the SCF gradient calculation
+      if (.not.rtdb_get(rtdb,"task:ignore",mt_log,1,ignore))
+     >   ignore = .false.
+      if(.not.rtdb_put(rtdb,"scf:converged",mt_log,1,.false.))
+     >  call errquit('zts_runall_parallel: scf:converged put',0,0)
+      if(.not.rtdb_put(rtdb,"dft:converged",mt_log,1,.false.))
+     >  call errquit('zts_runall_parallel: dft:converged put',0,0)
+
+      if (bead_iproc.eq.0) write(LuOut,*)"string: running bead ",mybead
+      call ga_sync()
+      tmpVar = task_gradient(rtdb)
+      if (.not.(tmpVar.or.ignore))
+     &  call errquit("zts_runall_parallel: gradient failed",0,UERR)
+
+      if (bead_iproc.eq.0) then
+        if (.not. rtdb_get(rtdb,'task:energy',mt_dbl,1,energy(mybead)))
+     &      call errquit('zts_runall_parallel: failed getting energy',0,
+     &      RTDB_ERR)
+        write(LuOut,'(A,I3,A,F18.6)')
+     &        " string: finished bead ",mybead," energy=",energy(mybead)
+        if (.not. rtdb_get(rtdb, 'task:gradient', mt_dbl, 3*natoms,
+     &      dVdx(1,1,mybead))) call errquit(
+     &      'zts_runall_parallel: failed getting gradient',0,RTDB_ERR)
+      else
+        if (.not. rtdb_get(rtdb,'task:energy',mt_dbl,1,tmp_energy))
+     &      call errquit('zts_runall_parallel: failed getting energy',0,
+     &      RTDB_ERR)
+        if (.not. rtdb_get(rtdb, 'task:gradient', mt_dbl, 3*natoms,
+     &      tmp_dVdx)) call errquit(
+     &      'zts_runall_parallel: failed getting gradient',0,RTDB_ERR)
+      endif
+
+      !*** Need to go from processor group to global
+      if (.not.rtdb_close(rtdb,'keep'))
+     &  call errquit('zts_runall_parallel close failed for pgroup',
+     &               0,RTDB_ERR)
+      if (global_iproc.ne.0) then
+        if (bead_iproc.eq.0) then
+          close(UNIT=LuOut)
+#ifdef USE_SUBGROUPS
+          LuOut = 6
+#endif
+        endif
+      endif
+      call ga_sync()
+      call ga_pgroup_set_default(global_pgroup)
+      if (.not.ga_pgroup_destroy(bead_pgroup))
+     &  call errquit('zts_runall_parallel: destroying bead pgroup '//
+     &               'failed',0,GA_ERR)
+      if (.not.rtdb_open(global_rtdb_fname(1:glbl_len), 'old', rtdb))
+     &  call errquit('zts_runall_parallel: opening global rtdb file '//
+     &               'failed',0,RTDB_ERR)
+      bgj_rtdb = rtdb
+      !*** Go back to the global file prefix
+      if(.not. rtdb_cget(rtdb,'file_prefix',1,file_prefix))
+     &     call errquit('zts_runall_parallel: rtdb get file_prefix '
+     &                  //'failed',0,0)
+      call util_file_prefix_set(file_prefix)
+      !*** Echo stdout from other processor groups to the global stdout
+      if (ga_nodeid().eq.0) then
+        if (.not.util_get_io_unit(ifile)) then
+          call errquit('zts_runall_parallel: out of free file units',
+     &                 0,UERR)
+        endif
+        do ii = ibead_lo+1, ibead_hi
+          glbl_len = inp_strlen(global_rtdb_fname)
+          bead_out_fname = global_rtdb_fname(1:(glbl_len-3))
+          bead_out_fname = bead_out_fname(1:(glbl_len-3))//
+     &                   bead_index_name(ii)//'.out'
+          open(UNIT=ifile,FILE=bead_out_fname)
+          do while(.true.)
+            line=""
+            read(ifile,'(a132)',ERR=1000,IOSTAT=ierr)line
+            write(luout,'(a)')line(1:inp_strlen(line))
+          enddo
+ 1000     close(UNIT=ifile)
+        enddo
+      endif
+
+      call ga_dgop(202312,energy,nbeads,'+')
+      call ga_dgop(202313,dVdx,3*natoms*nbeads,'+')
+      
+      if (freeze1) then
+        do j = 1, natoms
+          do k = 1, 3
+            dVdx(k,j,1) = 0.0d0
+          end do
+        end do
+      end if
+
+      if (freezeN) then
+        do j = 1, natoms
+          do k = 1, 3
+            dVdx(k,j,nbeads) = 0.0d0
+          end do
+        end do
+      end if
+
+      !**** Projection of gradient onto perpedicular to path? ****
+      if (projection1) then
+        do i = 2,nbeads - 1
+          do j = 1,natoms
+            do k = 1, 3
+              g1(k) = coords(k,j,i) - coords(k,j,i+1)
+              g2(k) = coords(k,j,i) - coords(k,j,i-1)
+            enddo
+            call cross_product(g1,g2,g3) ! Vector perpendicular to plane
+            tmp = 0.0d0
+            do k = 1, 3
+              tmp = tmp + g3(k)**2
+            enddo
+            if (tmp.gt.1.0d-16) then
+              tmp = 1.0d0/dsqrt(tmp)
+              do k = 1, 3
+                g3(k) = g3(k)*tmp ! Normalize
+              end do
+              ! Projection
+              call cross_product(dVdx(1,j,i),g3,g2)
+              call cross_product(g3,g2,dVdx(1,j,i))
+            endif
+          enddo
+        enddo
+      endif
+      deallocate(tmp_dVdx)
+      deallocate(iproc_to_bead)
+      deallocate(mygrpprocs)
+
+      return
+      end

From c3b48832014d86c0177820920b92f357a0d289f6 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 31 Jan 2024 09:57:46 -0800
Subject: [PATCH 230/407] fix cross compiling

---
 src/libext/openblas/build_openblas.sh | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/src/libext/openblas/build_openblas.sh b/src/libext/openblas/build_openblas.sh
index 3f12487bd5..014f211cdd 100755
--- a/src/libext/openblas/build_openblas.sh
+++ b/src/libext/openblas/build_openblas.sh
@@ -83,7 +83,8 @@ fi
 if [[   -z "${CC}" ]]; then
     CC=cc
 fi
-${CC} -dM -E - < /dev/null 2> /dev/null|grep __x86_64__ 
+#${CC} -dM -E - < /dev/null 2> /dev/null|grep __x86_64__ 
+${CC} -dM -E - < /dev/null 2> /dev/null|grep __$(uname -m)__ 
 let cross_comp=$?
 echo "cross_code $cross_comp"
 if [[ "$cross_comp" == 1 ]]; then

From dae5a4de1baa8a60be5a976103fd67e529a6b911 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 31 Jan 2024 15:26:27 -0800
Subject: [PATCH 231/407] another episode in the ARFLAGS saga

---
 src/libext/openblas/arflags.patch     | 11 +++++++++++
 src/libext/openblas/build_openblas.sh |  6 +++++-
 2 files changed, 16 insertions(+), 1 deletion(-)
 create mode 100644 src/libext/openblas/arflags.patch

diff --git a/src/libext/openblas/arflags.patch b/src/libext/openblas/arflags.patch
new file mode 100644
index 0000000000..f9acce1167
--- /dev/null
+++ b/src/libext/openblas/arflags.patch
@@ -0,0 +1,11 @@
+--- Makefile.org	2024-01-31 14:05:20.446866601 -0800
++++ Makefile	2024-01-31 14:06:35.069578035 -0800
+@@ -315,7 +315,7 @@
+ 	-@echo "CC          = $(CC)" >> $(NETLIB_LAPACK_DIR)/make.inc
+ 	-@echo "override CFLAGS      = $(LAPACK_CFLAGS)" >> $(NETLIB_LAPACK_DIR)/make.inc
+ 	-@echo "AR          = $(AR)" >> $(NETLIB_LAPACK_DIR)/make.inc
+-	-@echo "ARFLAGS     = $(ARFLAGS) -ru" >> $(NETLIB_LAPACK_DIR)/make.inc
++	-@echo "ARFLAGS     = $(ARFLAGS) -rUv" >> $(NETLIB_LAPACK_DIR)/make.inc
+ 	-@echo "RANLIB      = $(RANLIB)" >> $(NETLIB_LAPACK_DIR)/make.inc
+ 	-@echo "LAPACKLIB   = ../../$(LIBNAME)" >> $(NETLIB_LAPACK_DIR)/make.inc
+ 	-@echo "TMGLIB      = ../../../$(LIBNAME)" >> $(NETLIB_LAPACK_DIR)/make.inc
diff --git a/src/libext/openblas/build_openblas.sh b/src/libext/openblas/build_openblas.sh
index 014f211cdd..d7e3af55c8 100755
--- a/src/libext/openblas/build_openblas.sh
+++ b/src/libext/openblas/build_openblas.sh
@@ -1,7 +1,7 @@
 #!/usr/bin/env bash
 #set -v
 arch=`uname -m`
-VERSION=0.3.24
+VERSION=0.3.26
 #COMMIT=974acb39ff86121a5a94be4853f58bd728b56b81
 BRANCH=develop
 if [ -f  OpenBLAS-${VERSION}.tar.gz ]; then
@@ -29,6 +29,10 @@ patch -p0 -s -N < ../arm64_fopt.patch
 #patch -p1 -s -N < ../9402df5604e69f86f58953e3883f33f98c930baf.patch
 patch -p0 -s -N < ../crayftn.patch
 patch -p0 -s -N < ../f_check.patch
+USE_ARUR=$(rm -f aru.tmp;ar --help  > aru.tmp 2>&1; grep U aru.tmp| awk ' /ctual timest/ {print "Y";exit};'; rm -f aru.tmp)
+if [[ ${USE_ARUR} == "Y" ]]; then
+patch -p0 -s -N < ../arflags.patch
+fi
 if [[  -z "${FORCETARGET}" ]]; then
 FORCETARGET=" "
 UNAME_S=$(uname -s)

From 24d019d4d8064f666c1e233790c604710341d731 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 31 Jan 2024 20:48:19 -0800
Subject: [PATCH 232/407] another episode in the ARFLAGS saga

---
 src/libext/openblas/arflags.patch | 35 +++++++++++++++++++++++++++++++
 1 file changed, 35 insertions(+)

diff --git a/src/libext/openblas/arflags.patch b/src/libext/openblas/arflags.patch
index f9acce1167..9fba06a9da 100644
--- a/src/libext/openblas/arflags.patch
+++ b/src/libext/openblas/arflags.patch
@@ -9,3 +9,38 @@
  	-@echo "RANLIB      = $(RANLIB)" >> $(NETLIB_LAPACK_DIR)/make.inc
  	-@echo "LAPACKLIB   = ../../$(LIBNAME)" >> $(NETLIB_LAPACK_DIR)/make.inc
  	-@echo "TMGLIB      = ../../../$(LIBNAME)" >> $(NETLIB_LAPACK_DIR)/make.inc
+--- Makefile.tail.org	2024-01-31 19:11:26.807368798 -0800
++++ Makefile.tail	2024-01-31 19:14:08.650652779 -0800
+@@ -43,25 +43,25 @@
+ $(SBEXTOBJS_P) : override CFLAGS += -DPROFILE $(COMMON_PROF)
+ 
+ libs    :: $(BLASOBJS) $(COMMONOBJS)
+-	$(AR) $(ARFLAGS) -ru $(TOPDIR)/$(LIBNAME) $^
++	$(AR) $(ARFLAGS) -rUv $(TOPDIR)/$(LIBNAME) $^
+ 
+ prof    :: $(BLASOBJS_P) $(COMMONOBJS_P)
+-	$(AR) $(ARFLAGS) -ru $(TOPDIR)/$(LIBNAME_P) $^
++	$(AR) $(ARFLAGS) -rUv $(TOPDIR)/$(LIBNAME_P) $^
+ 
+ hpl	:: $(HPLOBJS) $(COMMONOBJS)
+-	$(AR) $(ARFLAGS) -ru $(TOPDIR)/$(LIBNAME) $^
++	$(AR) $(ARFLAGS) -rUv $(TOPDIR)/$(LIBNAME) $^
+ 
+ hpl_p	:: $(HPLOBJS_P) $(COMMONOBJS_P)
+-	$(AR) $(ARFLAGS) -ru $(TOPDIR)/$(LIBNAME_P) $^
++	$(AR) $(ARFLAGS) -rUv $(TOPDIR)/$(LIBNAME_P) $^
+ 
+ kernel :: $(BLASOBJS)
+-	$(AR) $(ARFLAGS) -ru $(TOPDIR)/$(LIBNAME) $^
++	$(AR) $(ARFLAGS) -rUv $(TOPDIR)/$(LIBNAME) $^
+ 
+ commonlibs :: $(COMMONOBJS)
+-	$(AR) $(ARFLAGS) -ru $(TOPDIR)/$(LIBNAME) $^
++	$(AR) $(ARFLAGS) -rUv $(TOPDIR)/$(LIBNAME) $^
+ 
+ commonprof :: $(COMMONOBJS_P)
+-	$(AR) $(ARFLAGS) -ru $(TOPDIR)/$(LIBNAME_P) $^
++	$(AR) $(ARFLAGS) -rUv $(TOPDIR)/$(LIBNAME_P) $^
+ 
+ quick :
+ 	  $(MAKE) -C $(TOPDIR) libs

From 6749dd21dd59b3234f2f3ccd197566a29b07c970 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Fri, 2 Feb 2024 17:07:27 -0800
Subject: [PATCH 233/407] tweak parallel compile

---
 src/libext/openblas/build_openblas.sh | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/src/libext/openblas/build_openblas.sh b/src/libext/openblas/build_openblas.sh
index d7e3af55c8..10314089be 100755
--- a/src/libext/openblas/build_openblas.sh
+++ b/src/libext/openblas/build_openblas.sh
@@ -249,9 +249,9 @@ if [[  ! -z "${USE_OPENMP}" ]]; then
 fi
 GOTFREEBSD=$(uname -o 2>&1|awk ' /FreeBSD/ {print "1";exit}')
 MYMAKE=make
-MAKEJ=" -j3 "
+MAKEJ="MAKE_NB_JOBS=2"
 if [[  "${GOTFREEBSD}" == 1 ]]; then
-MAKEJ=" "
+MAKEJ="MAKE_NB_JOBS=1"
 MYMAKE=gmake
 fi
 echo FC is $FC
@@ -268,7 +268,7 @@ elif [[ ${FLANG_NEW} == "true" ]]; then
     echo $MYMAKE FC=$FC CC=$CC HOSTCC=gcc $FORCETARGET FCOMMON_OPT="$LAPACK_FPFLAGS_VAL" LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL"  INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=128 NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD ="$THREADOPT"  libs netlib  $MAKEJ
  $MYMAKE FC=$FC CC=$CC HOSTCC=gcc $FORCETARGET FCOMMON_OPT="$LAPACK_FPFLAGS_VAL" LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL"  INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=128 NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT"  libs netlib  $MAKEJ >& openblas.log
 else
- $MYMAKE FC=$FC CC=$CC HOSTCC=gcc $FORCETARGET  LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL"  INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=128 NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT"  libs netlib $MAKEJ >& openblas.log
+ $MYMAKE FC=$FC CC=$CC HOSTCC=gcc $FORCETARGET  LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL"  INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=128 NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT"  libs netlib $MAKE >& openblas.log
 fi
 if [[ "$?" != "0" ]]; then
     echo error code '$?'

From 040c424aafcedc917e8c14d36849926bd13ad0de Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Fri, 2 Feb 2024 18:40:05 -0800
Subject: [PATCH 234/407] added x2c_guess

---
 src/nwdft/scf_dft/dft_scf.F | 44 ++++++----------------------
 src/nwdft/x2c/GNUmakefile   |  1 +
 src/nwdft/x2c/x2c_utils.F   | 57 +++++++++++++++++++++++++++++++++++++
 3 files changed, 67 insertions(+), 35 deletions(-)
 create mode 100644 src/nwdft/x2c/x2c_utils.F

diff --git a/src/nwdft/scf_dft/dft_scf.F b/src/nwdft/scf_dft/dft_scf.F
index c4ed784a52..5ce8aabbec 100644
--- a/src/nwdft/scf_dft/dft_scf.F
+++ b/src/nwdft/scf_dft/dft_scf.F
@@ -699,7 +699,6 @@ c     -------------------------------------------
       if ((do_zora .or. do_x2c) .and. .not.x2c_noatm()) then
         call ga_zero(g_dens_at(1))
         if (ipol.gt.1) call ga_zero(g_dens_at(2))
-        call guess_dens(rtdb, geom, ao_bas_han, g_dens_at)
         call dft_quickguess(ipol,nbf_ao,g_dens_at,oskel,
      N     ntotel,nclosed,
      D     .false.)
@@ -827,40 +826,15 @@ c       == -> g_zora_Kinetic is defined in zora.fh ==
         do i=1,ipol
           call ga_copy(g_rel(i),g_zora_Kinetic(i))
         enddo
-      end if  ! do_zora
-c
-c     -------------------------------------------------
-c     set up an exact decoupling Hamiltonian (optional)
-c     -------------------------------------------------
-
-      if (do_x2c) then
-        if (me.eq.0) write (luout,*) 'allocating g_x2c',nbf_ao
-
-        if(.not.ga_duplicate(g_vxc(1),g_rel(1),'x2c 1'))
-     &     call errquit('dft_scf: ga_duplicate failed',666, GA_ERR)
-        call ga_zero(g_rel(1))
-
-        if (me.eq.0) write (luout,*) 'calling calc_x2c_1e_scalar'
-
-c       note: g_vxc is used as temp array in the numerical
-c       integration routines.
-c       g_x2c_u2c is created in the x2c routine and survives
-c       if keepU=.T. Same for the transformation matrices g_xc_u(:).
-c       optionally, g_x2c_c2u is also allocated and kept.
-
-        call calc_x2c_1e_scalar_ga(rtdb, 
-     &    nexc, g_dens_at, g_vxc, g_rel(1), g_x2c_u,
-     &    g_x2c_u2c, g_x2c_c2u, toll_s)
-
-
-        if (ipol.gt.1) then
-          if(.not.ga_duplicate(g_vxc(2),g_rel(2),'x2c 2'))
-     &     call errquit('dft_scf: ga_duplicate failed',1, GA_ERR)
-          call ga_copy(g_rel(1),g_rel(2))
-        end if
-        
-
-      end if                    ! do_x2c
+      end if                    ! do_zora
+      call x2c_guess(rtdb,nexc,ipol,
+     t     toll_s,
+     d     do_x2c,
+     g     g_vxc,g_rel,g_dens_at,
+     g     g_x2c_u,g_x2c_u2c,
+     N     nbf_ao)
+     
+c      
 c
 c     == determine guess ==
       if(.not.rtdb_get(rtdb,'back_to_atguess',mt_int,1,
diff --git a/src/nwdft/x2c/GNUmakefile b/src/nwdft/x2c/GNUmakefile
index 64d8147b72..709fd46875 100644
--- a/src/nwdft/x2c/GNUmakefile
+++ b/src/nwdft/x2c/GNUmakefile
@@ -13,6 +13,7 @@
        calc_x2c_hfc_scalar.o \
        write_x2c_pc_dip.o \
        read_x2c_pc_dip.o \
+       x2c_utils.o \
        x2c_scf.o
 
 
diff --git a/src/nwdft/x2c/x2c_utils.F b/src/nwdft/x2c/x2c_utils.F
new file mode 100644
index 0000000000..97c9b26142
--- /dev/null
+++ b/src/nwdft/x2c/x2c_utils.F
@@ -0,0 +1,57 @@
+      subroutine x2c_guess(rtdb,nexc,ipol,
+     t     toll_s,
+     d     do_x2c,
+     g     g_vxc,g_rel,g_dens_at,
+     g     g_x2c_u,g_x2c_u2c,
+     N     nbf_ao)
+      implicit none
+#include "rtdb.fh"
+#include "global.fh"
+#include "stdio.fh"
+#include "errquit.fh"
+      integer rtdb,nexc,ipol
+      double precision toll_s
+      logical do_x2c
+      integer g_vxc(*) ! [input]
+      integer g_rel(*)          ! [output]
+      integer g_dens_at(*)
+      integer g_x2c_u(*),g_x2c_u2c,g_x2c_c2u
+      integer nbf_ao
+c
+      integer me
+c      
+c     -------------------------------------------------
+c     set up an exact decoupling Hamiltonian (optional)
+c     -------------------------------------------------
+      me=ga_nodeid()
+      if (do_x2c) then
+        if (me.eq.0) write (luout,*) 'allocating g_x2c',nbf_ao
+
+        if(.not.ga_duplicate(g_vxc(1),g_rel(1),'x2c 1'))
+     &     call errquit('dft_scf: ga_duplicate failed',666, GA_ERR)
+        call ga_zero(g_rel(1))
+
+        if (me.eq.0) write (luout,*) 'calling calc_x2c_1e_scalar'
+
+c       note: g_vxc is used as temp array in the numerical
+c       integration routines.
+c       g_x2c_u2c is created in the x2c routine and survives
+c       if keepU=.T. Same for the transformation matrices g_xc_u(:).
+c       optionally, g_x2c_c2u is also allocated and kept.
+
+        call calc_x2c_1e_scalar_ga(rtdb, 
+     &    nexc, g_dens_at, g_vxc, g_rel(1), g_x2c_u,
+     &    g_x2c_u2c, g_x2c_c2u, toll_s)
+
+
+        if (ipol.gt.1) then
+          if(.not.ga_duplicate(g_vxc(2),g_rel(2),'x2c 2'))
+     &     call errquit('dft_scf: ga_duplicate failed',1, GA_ERR)
+          call ga_copy(g_rel(1),g_rel(2))
+        end if
+        
+
+      end if                    ! do_x2c
+
+      return
+      end

From 5ecb8bf028fb18ac101490f13a4c56f07f169a47 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 20 Feb 2024 17:21:47 -0800
Subject: [PATCH 235/407] realclean deletes the caching txt files

---
 src/GNUmakefile | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/src/GNUmakefile b/src/GNUmakefile
index 180eb43f6f..f561a36988 100644
--- a/src/GNUmakefile
+++ b/src/GNUmakefile
@@ -129,7 +129,8 @@ realclean:
 	-$(RM) $(LIBDIR)/*.a $(BINDIR)/*
 	-$(RM) *.db movecs fort.41 fort.44
 	-$(RM) util/util_version.F
-	@# -$(RM) 64_to_32 32_to_64 deps_stamp mpi_include.txt # This conversion is such a hassle that realclean should not force it.
+	-$(RM) mpi_include.txt ga_cppflags.txt  ga_ldflags.txt  ga_use_scalapack.txt oblas_ompcheck_done.txt
+	@# -$(RM) 64_to_32 32_to_64 deps_stamp # This conversion is such a hassle that realclean should not force it.
 
 .PHONY:	cleanF
 cleanF:

From 8bff776f4b31d8b16db7e20ffde196963f5f192f Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 21 Feb 2024 12:47:04 -0800
Subject: [PATCH 236/407] brought back guess_dens for zora

---
 src/nwdft/scf_dft/dft_scf.F | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/nwdft/scf_dft/dft_scf.F b/src/nwdft/scf_dft/dft_scf.F
index 5ce8aabbec..034bb5f4bd 100644
--- a/src/nwdft/scf_dft/dft_scf.F
+++ b/src/nwdft/scf_dft/dft_scf.F
@@ -699,6 +699,7 @@ c     -------------------------------------------
       if ((do_zora .or. do_x2c) .and. .not.x2c_noatm()) then
         call ga_zero(g_dens_at(1))
         if (ipol.gt.1) call ga_zero(g_dens_at(2))
+        call guess_dens(rtdb, geom, ao_bas_han, g_dens_at)
         call dft_quickguess(ipol,nbf_ao,g_dens_at,oskel,
      N     ntotel,nclosed,
      D     .false.)

From 943b18a1eca423714e8277bcca852333aa5d2901 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 22 Feb 2024 13:08:31 -0800
Subject: [PATCH 237/407] speed-up compile process

---
 src/GNUmakefile          | 12 +++++++-----
 src/config/makefile.h    |  7 +++++--
 src/config/makelib.h     | 32 ++++++++++++++++++++++++--------
 src/include/GNUmakefile  |  2 +-
 travis/compile_nwchem.sh | 19 ++-----------------
 5 files changed, 39 insertions(+), 33 deletions(-)

diff --git a/src/GNUmakefile b/src/GNUmakefile
index f561a36988..a784777315 100644
--- a/src/GNUmakefile
+++ b/src/GNUmakefile
@@ -104,7 +104,11 @@ endif
 libraries:
 	@for dir in $(SUBDIRS); do \
 		echo Making $@ in $$dir; \
-		$(MAKE)	-C $$dir || exit 1 ;  \
+		if [ $@  == "include_stamp" ] || [ $@  == "dependencies"  ]; then \
+		$(MAKE)	SKIP_COMPILERS=1 -C $$dir || exit 1  ; \
+		else \
+		$(MAKE)	-C $$dir || exit 1 ; \
+		fi \
 	done
 
 showdir: 
@@ -160,13 +164,11 @@ sngl_to_dbl dbl_to_sngl 64_to_32 32_to_64:
 		$(MAKE)	-C $$dir $@ || exit 1 ;  \
 	done
 	touch $@
-ifndef QUICK_BUILD
 deps_stamp:
 	for dir in $(SUBDIRS); do \
-		$(MAKE)	-i -C $$dir dependencies include_stamp ;  \
+		$(MAKE)	-i SKIP_COMPILERS=1 -C $$dir dependencies include_stamp ;  \
 	done
 	touch $@
-endif
 clear_64_to_32:
 	-$(RM) 32_to_64
 
@@ -246,7 +248,7 @@ source:
 	cat stubs.F nwchem.F > source
 ifdef SUBDIRS
 	for dir in $(SUBDIRS); do \
-		$(MAKE)	-C $$dir $@ || exit 1 ;  \
+		echo TARGET is $@ ; $(MAKE)	-C $$dir $@ || exit 1 ;  \
 	done
 endif
 
diff --git a/src/config/makefile.h b/src/config/makefile.h
index 1d73a2bcd5..77849dc2ee 100644
--- a/src/config/makefile.h
+++ b/src/config/makefile.h
@@ -1277,6 +1277,7 @@ ifeq ($(TARGET),MACX64)
         _FC=gfortran
         USE_FLANG=1
     endif
+    FLANG_NEW=false		  
     ifeq ($(USE_FLANG),1)
         FLANG_NEW = $(shell [ $(shell $(FC) --help |head -1| cut -d " " -f 2 )  == flang ] && echo true || echo false)
     endif
@@ -2037,7 +2038,7 @@ ifneq ($(TARGET),LINUX)
             _FC=gfortran
             USE_FLANG=1
         endif
-
+        FLANG_NEW=false
         ifeq ($(USE_FLANG),1)
 		FLANG_NEW = $(shell [ $(shell $(FC) --help |head -1| cut -d " " -f 2 )  == flang ] && echo true || echo false)
 	endif
@@ -2156,6 +2157,8 @@ ifneq ($(TARGET),LINUX)
             ifeq ($(V),-1)
                 ifeq ($(FLANG_NEW),false)
                 FOPTIONS += -w
+		else
+		  FOPTIONS=$(FLANG_NEW)
 		endif
                 COPTIONS += -w
             else
@@ -3945,7 +3948,7 @@ LIBS = $(NW_MODULE_LIBS) $(CORE_LIBS)
 #
 V = 0
 ACTUAL_FC := $(FC)
-NWFC_-1 = @echo "Compiling $<..."; $(ACTUAL_FC) 2> >(grep -v warning|grep -v  '\^\^' |grep -v previous\ ref >&2)
+NWFC_-1 = @echo "Compiling $<..."; $(ACTUAL_FC) 2> >(grep -iv warning|grep -v  '\^\^' |grep -v previous\ ref >&2)
 NWFC_0 = @echo "Compiling $<..."; $(ACTUAL_FC)
 NWFC_1 = $(ACTUAL_FC)
 NWFC = $(NWFC_$(V))
diff --git a/src/config/makelib.h b/src/config/makelib.h
index d62d858b14..16dfeecfbf 100644
--- a/src/config/makelib.h
+++ b/src/config/makelib.h
@@ -147,12 +147,10 @@ optimized:
 endif
 
 dummy:
-	
 else
 
   LIBOBJ := $(patsubst %,$(LIBRARY_PATH)(%),$(OBJ_OPTIMIZE))
 $(LIBRARY_PATH):	$(LIBOBJ)
-	
 # Previous line must contain tab for empty command
 endif
 
@@ -189,7 +187,7 @@ endif
 	  if [ "$$list" ] ; then \
 	        $(CNFDIR)/lockfile -steal $(LOCKFILE) || exit 1 ; \
                 echo  $(AR) $(ARFLAGS) $(LIBRARY_PATH) $$list ; \
-  		echo $$list|grep -v truncated | xargs -n 300 $(AR) $(ARFLAGS) $(LIBRARY_PATH) 2>&1  ; \
+		echo $$list|grep -v truncated | xargs -n 300 $(AR) $(ARFLAGS) $(LIBRARY_PATH) 2>&1  ; \
 	        /bin/rm -f $$list ; \
 	        echo $(RANLIB) $(LIBRARY_PATH) ; $(RANLIB) $(LIBRARY_PATH) ; \
 	        /bin/rm -f $(LOCKFILE) ; \
@@ -212,7 +210,7 @@ endif
 
 MAKESUBDIRS = +@for dir in $(SUBDIRS); do \
 			echo Making $@ in $$dir; \
-			$(MAKE)	-C $$dir $@ || exit 1 ; done
+			$(MAKE) SKIP_COMPILERS=1 -C $$dir $@  || exit 1 ; done
 
 ifdef SUBDIRS
 ifndef OPTIMIZE
@@ -223,7 +221,12 @@ $(LIBRARY_PATH):	subdirs
 subdirs:        
 	@for dir in $(SUBDIRS); do \
 		echo Making all in $$dir; \
+		if [ $@  == "include_stamp" ] || [ $@  == "dependencies"  ]; then \
+		echo skipping ; \
+		$(MAKE)	SKIP_COMPILERS=1 -C $$dir || exit 1  ; \
+		else \
 		$(MAKE)	 -C $$dir || exit 1 ;  \
+		fi \
         done
 endif
 endif
@@ -254,7 +257,7 @@ ifdef SUBDIRS
 endif
 	touch include_stamp
 endif
-endif
+endif # QUICKBUILD
 ifdef CONVERT_ALL
 64_to_32:
 	$(CNFDIR)/64_to_32 *.F *.f *.c *.f90
@@ -309,7 +312,7 @@ ifdef SUBDIRS
 endif
 	-$(RM) -f *.o *.a *.mod *__genmod.f90 *core *stamp *trace mputil.mp* *events* *ipo *optrpt $(LIB_TARGETS)
 	if [ -f $(LIBRARY_PATH) ] ; then \
-  		echo $(OBJ) $(OBJ_OPTIMIZE)| xargs -n 300 $(AR) d $(LIBRARY_PATH) ; \
+		echo $(OBJ) $(OBJ_OPTIMIZE)| xargs -n 300 $(AR) d $(LIBRARY_PATH) ; \
 		if [ `$(AR) t $(LIBRARY_PATH) | wc | awk ' {print $$1;}'` -eq 0 ] ; then \
 			$(RM) -f $(LIBRARY_PATH) ; \
 		fi ; \
@@ -327,7 +330,7 @@ tags_file:
 .PHONY: tags_clean
 tags_clean:
 	find . -name TAGS -print -exec rm -f "{}" ";"
-	
+
 .PHONY:	cleanF
 cleanF:
 ifdef SUBDIRS
@@ -392,7 +395,20 @@ $(BINDIR)/depend.x:
 
 dependencies:	$(wildcard *.c) $(wildcard *.F) $(BINDIR)/depend.x
 ifndef QUICK_BUILD
-	$(BINDIR)/depend.x $(LIB_INCLUDES) $(INCPATH) > dependencies
+#	  if [ $V  == '-1' ]; then \
+#	  $$MYSTDERR = " 2> /dev/null"		\
+#	  fi \
+#				echo MYSTDERROR $$MYSTDERR \
+#	ifeq ($(V),-1)
+#	MYSTDERR = " 2> /dev/null"
+#	else
+#	MYSTDERR = " "
+#	endif
+ifeq ($(V),-1)
+	@$(BINDIR)/depend.x $(LIB_INCLUDES) $(INCPATH)  > dependencies
+else
+	$(BINDIR)/depend.x $(LIB_INCLUDES) $(INCPATH)  > dependencies
+endif
 endif
 
 -include dependencies
diff --git a/src/include/GNUmakefile b/src/include/GNUmakefile
index 02ad338f30..114124ba19 100644
--- a/src/include/GNUmakefile
+++ b/src/include/GNUmakefile
@@ -12,7 +12,7 @@ ifndef QUICK_BUILD
 includes:
 	for dir in $(SUBDIRS); do \
 		echo Making include_stamp in $(SRCDIR)/$$dir ; \
-		(cd $(SRCDIR)/$$dir; $(MAKE) include_stamp) ; \
+		(cd $(SRCDIR)/$$dir; $(MAKE) SKIP_COMPILERS=1 include_stamp) ; \
 	done
 
 include_stamp sngl_to_dbl dbl_to_sngl 64_to_32 32_to_64:
diff --git a/travis/compile_nwchem.sh b/travis/compile_nwchem.sh
index 48f40b2518..d1064981b1 100755
--- a/travis/compile_nwchem.sh
+++ b/travis/compile_nwchem.sh
@@ -108,28 +108,13 @@ fi
 #compilation
 export MAKEFLAGS=-j3
 echo    "$FOPT$FDOPT"
-    mkdir -p ../bin/$NWCHEM_TARGET
-    gcc -o ../bin/$NWCHEM_TARGET/depend.x config/depend.c
-    make nwchem_config
-    cd libext   && make V=-1  && cd ..
-    cd tools    && make V=-1  && cd ..
-    make SKIP_COMPILERS=1 deps_stamp  >& deps.log
-    echo tail deps.log '11@@@'
-    tail -10  deps.log
-    grep -i python deps.log || true
-    echo done tail deps.log '11@@@'
     python3 -V || true
     python3-config  --ldflags || true
-    cd python && rm -f dependencies include_stamp ||true && make dependencies include_stamp && cd ..
-    cd 64to32blas && make SKIP_COMPILERS=1 dependencies include_stamp && cd ..
-    make directories
-    export QUICK_BUILD=1
     if [[ -z "$FOPT" ]]; then
-	make V=0   -j3
+	make V=-1   -j3
     else
-	make V=0 FOPTIMIZE="$FOPT"   -j3
+	make V=-1 FOPTIMIZE="$FOPT"   -j3
     fi
-     unset QUICK_BUILD
      cd $TRAVIS_BUILD_DIR/src/64to32blas 
      make
      cd $TRAVIS_BUILD_DIR/src

From 82545c686279640e61fe70641be7f37d9f07b94e Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 22 Feb 2024 17:31:14 -0800
Subject: [PATCH 238/407] workaround: set PYTHONVERSION

---
 travis/nwchem.bashrc | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/travis/nwchem.bashrc b/travis/nwchem.bashrc
index e62d549822..3f2de7be0e 100644
--- a/travis/nwchem.bashrc
+++ b/travis/nwchem.bashrc
@@ -200,3 +200,5 @@ if [[ "$USE_LIBXC" == "-1" ]]; then
     export LIBXC_LIB=/usr/lib/x86_64-linux-gnu
     export LIBXC_INCLUDE=/usr/include
 fi
+
+export PYTHONVERSION=$(python -V| cut -d ' ' -f 2 |cut -d . -f 1-2)

From 2b2ca757dc4fba079584357e7b1c827e82dabcc4 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 22 Feb 2024 18:08:20 -0800
Subject: [PATCH 239/407] arm64 actions

---
 .github/workflows/github_actions.yml | 12 ++++++++++--
 1 file changed, 10 insertions(+), 2 deletions(-)

diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
index 1deef7ffbf..3fbfe78064 100644
--- a/.github/workflows/github_actions.yml
+++ b/.github/workflows/github_actions.yml
@@ -254,6 +254,14 @@ jobs:
             fc: gfortran-10
             cc: gcc
             use_libxc: 1
+          - os: macos-14
+            experimental: true 
+            mpi_impl: openmpi
+            armci_network: MPI-TS
+            nwchem_modules: "tinyqmpw python"
+            fc: gfortran-13
+            use_libxc: 1
+            xcode_version: 15.2
           - os: ubuntu-20.04
             experimental: true 
             mpi_impl: mpich
@@ -286,7 +294,7 @@ jobs:
             fc: gfortran-10
             cc: gcc-10
             use_libxc: 1
-          - os: macos-13
+          - os: macos-14
             experimental: true 
             mpi_impl: openmpi
             armci_network: MPI-PR
@@ -398,7 +406,7 @@ jobs:
             cc: gcc
             blas: "brew_openblas"
             blas_size: 4
-          - os: macos-13
+          - os: macos-14
             experimental: true
             mpi_impl: openmpi
             armci_network: MPI-TS

From 53f8cac0fb40f057187bb90c533ad80cad86357a Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 22 Feb 2024 18:10:07 -0800
Subject: [PATCH 240/407] new shields

---
 README.md | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/README.md b/README.md
index 8695960fbb..606b354791 100644
--- a/README.md
+++ b/README.md
@@ -2,6 +2,7 @@
 [![NWChem_CI](https://img.shields.io/github/actions/workflow/status/nwchemgit/nwchem/github_actions.yml?style=plastic)](https://github.com/nwchemgit/nwchem/actions)   
 <!---[![Build Travis-CI Status](https://img.shields.io/travis/nwchemgit/nwchem.svg)](https://travis-ci.org/nwchemgit/nwchem/builds)--->
 [![License](https://img.shields.io/badge/license-ECL2-blue.svg)](https://raw.githubusercontent.com/nwchemgit/nwchem/master/LICENSE.md)  
+![GitHub top language](https://img.shields.io/github/languages/top/nwchemgit/nwchem)
 ![Github Downloads All Releases](https://img.shields.io/github/downloads/nwchemgit/nwchem/total)   
 ![Homebrew Downloads](https://img.shields.io/homebrew/installs/dy/nwchem?label=Homebrew%20downloads)![Conda-Forge Downloads](https://img.shields.io/conda/dn/conda-forge/nwchem?label=Conda-forge%20downloads)![Docker Pulls](https://img.shields.io/docker/pulls/nwchemorg/nwchem-700.fedora.sockets?label=Docker%20pulls)    
 ![Github Downloads Release 6.8](https://img.shields.io/github/downloads/nwchemgit/nwchem/v6.8-release/total)
@@ -13,7 +14,8 @@
 ![Github Downloads Release 7.2.2](https://img.shields.io/github/downloads/nwchemgit/nwchem/v7.2.2-release/total)
 
 
-[![All Releases tags](https://img.shields.io/github/release/nwchemgit/nwchem/all.svg)](https://github.com/nwchemgit/nwchem/releases)  
+[![All Releases tags](https://img.shields.io/github/release/nwchemgit/nwchem/all.svg)](https://github.com/nwchemgit/nwchem/releases)
+![GitHub Release Date](https://img.shields.io/github/release-date/nwchemgit/nwchem)
 [![EMSL](https://rawgit.com/nwchemgit/nwchem/master/contrib/git.nwchem/emsl_logo2.svg)](https://www.emsl.pnl.gov)
  
 ## NWChem: Open Source High-Performance Computational Chemistry

From 1944725763e4c5bc36c92799c4d644a4c540584a Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Fri, 23 Feb 2024 10:20:02 -0800
Subject: [PATCH 241/407] fix flang-new compilation

---
 src/config/makefile.h | 4 +---
 1 file changed, 1 insertion(+), 3 deletions(-)

diff --git a/src/config/makefile.h b/src/config/makefile.h
index 77849dc2ee..7a58ad1daf 100644
--- a/src/config/makefile.h
+++ b/src/config/makefile.h
@@ -2156,9 +2156,7 @@ ifneq ($(TARGET),LINUX)
             endif
             ifeq ($(V),-1)
                 ifeq ($(FLANG_NEW),false)
-                FOPTIONS += -w
-		else
-		  FOPTIONS=$(FLANG_NEW)
+                  FOPTIONS += -w
 		endif
                 COPTIONS += -w
             else

From 3f100a3288fdc20a905673c7f5e2e6bd35a8fa28 Mon Sep 17 00:00:00 2001
From: Jeff Hammond <jeff.science@gmail.com>
Date: Tue, 27 Feb 2024 09:21:54 +0200
Subject: [PATCH 242/407] remove all the __crayx1 preprocessing

Cray X1 is a dead platform.  Most of this is related to weirdness in Cray Fortran character/string handling.

Signed-off-by: Jeff Hammond <jeff.science@gmail.com>
---
 src/optim/string/string.F | 2 +-
 src/util/util_sgroup.F    | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/optim/string/string.F b/src/optim/string/string.F
index 643a9b6667..32896a31db 100644
--- a/src/optim/string/string.F
+++ b/src/optim/string/string.F
@@ -822,7 +822,7 @@ C> @}
                 read(19,*,ERR=30,END=30) ch_tmp
               end do
  30           continue
-#if defined(FUJITSU) || defined(PSCALE) || defined(SOLARIS) || defined(__crayx1) || defined(GCC46)
+#if defined(FUJITSU) || defined(PSCALE) || defined(SOLARIS) || defined(GCC46)
               backspace 19
 #endif
             write(19,*) " "
diff --git a/src/util/util_sgroup.F b/src/util/util_sgroup.F
index 294e1c6abb..debffc3f1c 100644
--- a/src/util/util_sgroup.F
+++ b/src/util/util_sgroup.F
@@ -868,7 +868,7 @@ C>
             read(LuOut,*,ERR=30,END=30) ch_tmp
          end do
  30      continue
-#if defined(FUJITSU) || defined(PSCALE) || defined(__crayx1)
+#if defined(FUJITSU) || defined(PSCALE)
          backspace LuOut
 #endif
 *     **** FILE does not exist ****

From 52ebb2dd5c574550981baea55f93591f690b8499 Mon Sep 17 00:00:00 2001
From: Jeff Hammond <jeff.science@gmail.com>
Date: Mon, 7 Mar 2022 10:56:30 +0200
Subject: [PATCH 243/407] remove all the __crayx1 preprocessing

Cray X1 is a dead platform.  Most of this is related to weirdness in Cray Fortran character/string handling.

Signed-off-by: Jeff Hammond <jeff.science@gmail.com>
---
 src/inp/c_inp.c                               |  4 +-
 src/nwpw/nwpwlib/D3dB/hcurve.c                |  2 +-
 src/nwpw/nwpwlib/D3dB/hilbert.c               |  2 +-
 src/nwpw/nwpwlib/io/ascii_io.c                |  6 +--
 src/nwpw/nwpwlib/io/compressed_io.c           |  6 +--
 src/nwpw/nwpwlib/ion/shake/molecular.F        |  2 +-
 src/nwpw/nwpwlib/ion/shake/pspw_molecule.c    |  4 +-
 .../nwpwlib/pseudopotential/carter_parse.c    |  4 +-
 src/nwpw/nwpwlib/pseudopotential/cpi_parse.c  |  4 +-
 src/nwpw/nwpwlib/pseudopotential/hgh_parse.c  |  4 +-
 src/nwpw/nwpwlib/pseudopotential/loggrid.h    |  2 +-
 .../paw_atom/paw_atom_driver.c                |  4 +-
 src/nwpw/nwpwlib/pseudopotential/pspsolve.c   |  4 +-
 src/nwpw/nwpwlib/pseudopotential/qmmm_parse.c |  4 +-
 src/nwpw/nwpwlib/pseudopotential/rpspsolve.c  |  4 +-
 .../nwpwlib/pseudopotential/teter_parse.c     |  4 +-
 src/nwpw/nwpwlib/utilities/nwpw_emachine.c    |  8 ++--
 src/nwpw/nwpwlib/utilities/nwpw_talker.c      |  6 +--
 src/peigs/h/blas_lapack.data                  | 10 ----
 src/peigs/h/blas_lapack.h                     | 26 -----------
 src/rtdb/context_f2c.c                        | 32 ++++++-------
 src/rtdb/rtdb.cray.h                          |  2 +-
 src/rtdb/rtdb.h                               |  2 +-
 src/rtdb/rtdb_f2c.c                           | 46 +++++++++----------
 src/selci/couple.c                            |  2 +-
 src/selci/cputm.c                             |  2 +-
 src/smd/graveyard/smd-rtdb/scontext_f2c.c     | 32 ++++++-------
 src/smd/graveyard/smd-rtdb/srtdb.cray.h       |  2 +-
 src/smd/graveyard/smd-rtdb/srtdb_f2c.c        | 28 +++++------
 src/smd/smd-scheduler/armci.h                 |  4 --
 src/util/ecce_print.c                         |  2 +-
 src/util/fortchar.c                           |  4 +-
 src/util/ga_accback.c                         |  4 +-
 src/util/md5/md5wrap.c                        |  4 +-
 src/util/testutil.h                           |  2 +-
 src/util/util_date.c                          |  2 +-
 src/util/util_debug.c                         |  4 +-
 src/util/util_file_copy.c                     |  2 +-
 src/util/util_file_unlink.c                   |  2 +-
 src/util/util_host.c                          |  2 +-
 src/util/util_md_sockets.c                    |  2 +-
 src/util/util_memcpy.c                        |  2 +-
 src/util/util_sleep.c                         |  2 +-
 src/util/util_system.c                        |  2 +-
 44 files changed, 114 insertions(+), 184 deletions(-)

diff --git a/src/inp/c_inp.c b/src/inp/c_inp.c
index 534fbe9ef6..baf687b587 100644
--- a/src/inp/c_inp.c
+++ b/src/inp/c_inp.c
@@ -2,14 +2,14 @@
  $Id$
  */
 
-#if defined(CRAY) &&  !defined(__crayx1)
+#if defined(CRAY)
 #include <fortran.h>
 #endif
 #include "typesf2c.h"
 /* routine to convert a fortran string to a C string: */
 /* Fortran callable version of f2cstring in global directory */
 
-#if (defined(CRAY) || defined(USE_FCD))  &&  !defined(__crayx1) 
+#if (defined(CRAY) || defined(USE_FCD))
 void FATR C_CNVT(clen, flen, cfcd, ffcd)
 Integer *clen, *flen;
 _fcd cfcd;
diff --git a/src/nwpw/nwpwlib/D3dB/hcurve.c b/src/nwpw/nwpwlib/D3dB/hcurve.c
index af884b5b95..b4a54bac8c 100644
--- a/src/nwpw/nwpwlib/D3dB/hcurve.c
+++ b/src/nwpw/nwpwlib/D3dB/hcurve.c
@@ -18,7 +18,7 @@
 #include <stdlib.h>
 #include "typesf2c.h"
 
-#if (defined(CRAY) || defined(WIN32)) && !defined(__crayx1) &&!defined(__MINGW32__)
+#if (defined(CRAY) || defined(WIN32)) && !defined(__MINGW32__)
 #define hcurve_map_ HCURVE_MAP
 #endif
 
diff --git a/src/nwpw/nwpwlib/D3dB/hilbert.c b/src/nwpw/nwpwlib/D3dB/hilbert.c
index 634262f29b..50d961e387 100644
--- a/src/nwpw/nwpwlib/D3dB/hilbert.c
+++ b/src/nwpw/nwpwlib/D3dB/hilbert.c
@@ -30,7 +30,7 @@ $Id$
 int     hilbert2d(int i, int j, int level);
 int     hilbert_dir(int i, int j, int level, int high, int* start);
 
-#if (defined(CRAY) || defined(WIN32)) && !defined(__crayx1) &&!defined(__MINGW32__)
+#if (defined(CRAY) || defined(WIN32)) && !defined(__MINGW32__)
 #define pspsolve_ PSPSOLVE
 #endif
 
diff --git a/src/nwpw/nwpwlib/io/ascii_io.c b/src/nwpw/nwpwlib/io/ascii_io.c
index d6e21fffb0..68b46d0ddd 100644
--- a/src/nwpw/nwpwlib/io/ascii_io.c
+++ b/src/nwpw/nwpwlib/io/ascii_io.c
@@ -30,9 +30,7 @@
 #include <string.h>
 #include "typesf2c.h"
 
-#if !defined(__crayx1)
-
-#if (defined(CRAY) || defined(WIN32)) && !defined(__crayx1) &&!defined(__MINGW32__)
+#if (defined(CRAY) || defined(WIN32)) && !defined(__MINGW32__)
 #define ascii_cwrite_ ASCII_CWRITE
 #define ascii_cread_  ASCII_CREAD
 #define ascii_iwrite_ ASCII_IWRITE
@@ -45,8 +43,6 @@
 #define ascii_closefile_ ASCII_CLOSEFILE
 #endif
 
-#endif
-
 
 #define MAX_UNIT	10
 
diff --git a/src/nwpw/nwpwlib/io/compressed_io.c b/src/nwpw/nwpwlib/io/compressed_io.c
index b6157f312b..a4279c98df 100644
--- a/src/nwpw/nwpwlib/io/compressed_io.c
+++ b/src/nwpw/nwpwlib/io/compressed_io.c
@@ -32,14 +32,12 @@
 #include <string.h>
 #include "typesf2c.h"
 
-#if !defined(__crayx1)
-
 #if defined(CRAY) || defined(CRAY_T3D) 
 #include <fortran.h>
 #define USE_FCD
 #endif
 
-#if (defined(CRAY) || defined(WIN32)) && !defined(__crayx1) &&!defined(__MINGW32__)
+#if (defined(CRAY) || defined(WIN32)) && !defined(__MINGW32__)
 #define cwrite_ CWRITE
 #define cread_  CREAD
 #define iwrite_ IWRITE
@@ -53,8 +51,6 @@
 #define closefile_ CLOSEFILE
 #endif
 
-#endif
-
 
 #define MAX_UNIT	10
 
diff --git a/src/nwpw/nwpwlib/ion/shake/molecular.F b/src/nwpw/nwpwlib/ion/shake/molecular.F
index 3420ec2d84..0595fe909c 100644
--- a/src/nwpw/nwpwlib/ion/shake/molecular.F
+++ b/src/nwpw/nwpwlib/ion/shake/molecular.F
@@ -98,7 +98,7 @@
                      read(51,*,end=100) gabs(1)
                   end do
   100             continue
-#if defined(FUJITSU_SOLARIS) || defined(PSCALE) || defined(__crayx1)|| defined(GCC46)
+#if defined(FUJITSU_SOLARIS) || defined(PSCALE) || defined(GCC46)
                   backspace 51
 #endif
                else
diff --git a/src/nwpw/nwpwlib/ion/shake/pspw_molecule.c b/src/nwpw/nwpwlib/ion/shake/pspw_molecule.c
index d154c69f68..07fa6c7d55 100644
--- a/src/nwpw/nwpwlib/ion/shake/pspw_molecule.c
+++ b/src/nwpw/nwpwlib/ion/shake/pspw_molecule.c
@@ -14,12 +14,10 @@
 
 #if defined(CRAY) || defined(CRAY_T3D)
 #include <fortran.h>
-#if !defined(__crayx1)
 #define USE_FCD
 #endif
-#endif
 
-#if (defined(CRAY) || defined(WIN32)) && !defined(__crayx1) &&!defined(__MINGW32__)
+#if (defined(CRAY) || defined(WIN32)) && !defined(__MINGW32__)
 #define pspw_molecule_read_ PSPW_MOLECULE_READ
 #define pspw_molecule_data_ PSPW_MOLECULE_DATA
 #define pspw_molecule_end_ 	PSPW_MOLECULE_END
diff --git a/src/nwpw/nwpwlib/pseudopotential/carter_parse.c b/src/nwpw/nwpwlib/pseudopotential/carter_parse.c
index 6be14c9315..8df2e243ec 100644
--- a/src/nwpw/nwpwlib/pseudopotential/carter_parse.c
+++ b/src/nwpw/nwpwlib/pseudopotential/carter_parse.c
@@ -12,12 +12,10 @@
 
 #if defined(CRAY) || defined(CRAY_T3D)
 #include <fortran.h>
-#if !defined(__crayx1)
 #define USE_FCD
 #endif
-#endif
 
-#if (defined(CRAY) || defined(WIN32)) && !defined(__crayx1) &&!defined(__MINGW32__)
+#if (defined(CRAY) || defined(WIN32)) && !defined(__MINGW32__)
 #define carter_parse_ CARTER_PARSE
 #endif
 
diff --git a/src/nwpw/nwpwlib/pseudopotential/cpi_parse.c b/src/nwpw/nwpwlib/pseudopotential/cpi_parse.c
index bd0d6ba5a0..a66abbf6fd 100644
--- a/src/nwpw/nwpwlib/pseudopotential/cpi_parse.c
+++ b/src/nwpw/nwpwlib/pseudopotential/cpi_parse.c
@@ -15,12 +15,10 @@ extern void   cpi_Spline();
 
 #if defined(CRAY) || defined(CRAY_T3D)
 #include <fortran.h>
-#if !defined(__crayx1)
 #define USE_FCD
 #endif
-#endif
 
-#if (defined(CRAY) || defined(WIN32)) && !defined(__crayx1) &&!defined(__MINGW32__)
+#if (defined(CRAY) || defined(WIN32)) && !defined(__MINGW32__)
 #define cpi_parse_ CPI_PARSE
 #endif
 
diff --git a/src/nwpw/nwpwlib/pseudopotential/hgh_parse.c b/src/nwpw/nwpwlib/pseudopotential/hgh_parse.c
index 46d6a0c7e5..bf5b519244 100644
--- a/src/nwpw/nwpwlib/pseudopotential/hgh_parse.c
+++ b/src/nwpw/nwpwlib/pseudopotential/hgh_parse.c
@@ -10,12 +10,10 @@
 
 #if defined(CRAY) || defined(CRAY_T3D)
 #include <fortran.h>
-#if !defined(__crayx1)
 #define USE_FCD
 #endif
-#endif
 
-#if (defined(CRAY) || defined(WIN32)) && !defined(__crayx1) &&!defined(__MINGW32__)
+#if (defined(CRAY) || defined(WIN32)) && !defined(__MINGW32__)
 #define hgh_parse_ HGH_PARSE
 #endif
 
diff --git a/src/nwpw/nwpwlib/pseudopotential/loggrid.h b/src/nwpw/nwpwlib/pseudopotential/loggrid.h
index 3ea683556a..6ad63a7f1f 100644
--- a/src/nwpw/nwpwlib/pseudopotential/loggrid.h
+++ b/src/nwpw/nwpwlib/pseudopotential/loggrid.h
@@ -43,7 +43,7 @@ extern int  	index_r_LogGrid();
 
 #endif
 #include <math.h>
-#if defined(CRAY) &&!defined(__crayx1)
+#if defined(CRAY)
 #include <fp.h>
 #endif
 
diff --git a/src/nwpw/nwpwlib/pseudopotential/paw_atom/paw_atom_driver.c b/src/nwpw/nwpwlib/pseudopotential/paw_atom/paw_atom_driver.c
index e3e09dfa64..d67d62199b 100644
--- a/src/nwpw/nwpwlib/pseudopotential/paw_atom/paw_atom_driver.c
+++ b/src/nwpw/nwpwlib/pseudopotential/paw_atom/paw_atom_driver.c
@@ -18,12 +18,10 @@
 
 #if defined(CRAY) || defined(CRAY_T3D)
 #include <fortran.h>
-#if !defined(__crayx1)
 #define USE_FCD
 #endif
-#endif
 
-#if (defined(CRAY) || defined(WIN32)) && !defined(__crayx1) &&!defined(__MINGW32__)
+#if (defined(CRAY) || defined(WIN32)) && !defined(__MINGW32__)
 #define teter_parse_ PAW_ATOM_DRIVER
 #endif
 
diff --git a/src/nwpw/nwpwlib/pseudopotential/pspsolve.c b/src/nwpw/nwpwlib/pseudopotential/pspsolve.c
index 6323334f72..5c40b746f8 100644
--- a/src/nwpw/nwpwlib/pseudopotential/pspsolve.c
+++ b/src/nwpw/nwpwlib/pseudopotential/pspsolve.c
@@ -20,12 +20,10 @@
 
 #if defined(CRAY) || defined(CRAY_T3D)
 #include <fortran.h>
-#if !defined(__crayx1)
 #define USE_FCD
 #endif
-#endif
 
-#if (defined(CRAY) || defined(WIN32)) && !defined(__crayx1) &&!defined(__MINGW32__)
+#if (defined(CRAY) || defined(WIN32)) && !defined(__MINGW32__)
 #define pspsolve_ PSPSOLVE
 #endif
 
diff --git a/src/nwpw/nwpwlib/pseudopotential/qmmm_parse.c b/src/nwpw/nwpwlib/pseudopotential/qmmm_parse.c
index 5dd87c2d84..6561e90a43 100644
--- a/src/nwpw/nwpwlib/pseudopotential/qmmm_parse.c
+++ b/src/nwpw/nwpwlib/pseudopotential/qmmm_parse.c
@@ -13,12 +13,10 @@
 
 #if defined(CRAY) || defined(CRAY_T3D)
 #include <fortran.h>
-#if !defined(__crayx1)
 #define USE_FCD
 #endif
-#endif
 
-#if (defined(CRAY) || defined(WIN32)) && !defined(__crayx1) &&!defined(__MINGW32__)
+#if (defined(CRAY) || defined(WIN32)) && !defined(__MINGW32__)
 #define qmmm_parse_ QMMM_PARSE
 #endif
 
diff --git a/src/nwpw/nwpwlib/pseudopotential/rpspsolve.c b/src/nwpw/nwpwlib/pseudopotential/rpspsolve.c
index 08fca86bd8..cf8c282515 100644
--- a/src/nwpw/nwpwlib/pseudopotential/rpspsolve.c
+++ b/src/nwpw/nwpwlib/pseudopotential/rpspsolve.c
@@ -16,12 +16,10 @@
 
 #if defined(CRAY) || defined(CRAY_T3D)
 #include <fortran.h>
-#if !defined(__crayx1)
 #define USE_FCD
 #endif
-#endif
 
-#if (defined(CRAY) || defined(WIN32)) && !defined(__crayx1) &&!defined(__MINGW32__)
+#if (defined(CRAY) || defined(WIN32)) && !defined(__MINGW32__)
 #define rpspsolve_ RPSPSOLVE
 #endif
 
diff --git a/src/nwpw/nwpwlib/pseudopotential/teter_parse.c b/src/nwpw/nwpwlib/pseudopotential/teter_parse.c
index 639dd8ebc8..52bec5a193 100644
--- a/src/nwpw/nwpwlib/pseudopotential/teter_parse.c
+++ b/src/nwpw/nwpwlib/pseudopotential/teter_parse.c
@@ -16,12 +16,10 @@ extern void   cpi_Spline();
 
 #if defined(CRAY) || defined(CRAY_T3D)
 #include <fortran.h>
-#if !defined(__crayx1)
 #define USE_FCD
 #endif
-#endif
 
-#if (defined(CRAY) || defined(WIN32)) && !defined(__crayx1) &&!defined(__MINGW32__)
+#if (defined(CRAY) || defined(WIN32)) && !defined(__MINGW32__)
 #define teter_parse_ TETER_PARSE
 #endif
 
diff --git a/src/nwpw/nwpwlib/utilities/nwpw_emachine.c b/src/nwpw/nwpwlib/utilities/nwpw_emachine.c
index c6a58550ee..fa5760e1cd 100644
--- a/src/nwpw/nwpwlib/utilities/nwpw_emachine.c
+++ b/src/nwpw/nwpwlib/utilities/nwpw_emachine.c
@@ -24,10 +24,8 @@
 
 #if defined(CRAY)
 #include <fortran.h>
-#if !defined(__crayx1)
 #define USE_FCD
 #endif
-#endif
 
 extern void lattice_min_difference_();
 
@@ -941,7 +939,7 @@ double nwpw_fmachine(Integer i0, Integer ii0, Integer ln, Integer code[], double
  *                                                      *
  ********************************************************/
 
-#if (defined(CRAY) || defined(WIN32)) && !defined(__crayx1) &&!defined(__MINGW32__)
+#if (defined(CRAY) || defined(WIN32)) && !defined(__MINGW32__)
 #define nwpw_emachine_parse_ nwpw_emachine_parse
 #endif
 
@@ -994,7 +992,7 @@ double fconst0[];
  *                                                      *
  ********************************************************/
 
-#if (defined(CRAY) || defined(WIN32)) && !defined(__crayx1) &&!defined(__MINGW32__)
+#if (defined(CRAY) || defined(WIN32)) && !defined(__MINGW32__)
 #define nwpw_emachine_f_ nwpw_emachine_f
 #endif
 
@@ -1036,7 +1034,7 @@ double rion0[];
  *                                                      *
  ********************************************************/
 
-#if (defined(CRAY) || defined(WIN32)) && !defined(__crayx1) &&!defined(__MINGW32__)
+#if (defined(CRAY) || defined(WIN32)) && !defined(__MINGW32__)
 #define nwpw_emachine_df_ nwpw_emachine_df
 #endif
 
diff --git a/src/nwpw/nwpwlib/utilities/nwpw_talker.c b/src/nwpw/nwpwlib/utilities/nwpw_talker.c
index 738d380e49..c73cbf6c92 100644
--- a/src/nwpw/nwpwlib/utilities/nwpw_talker.c
+++ b/src/nwpw/nwpwlib/utilities/nwpw_talker.c
@@ -22,12 +22,10 @@
 
 #if defined(CRAY)
 #include <fortran.h>
-#if !defined(__crayx1)
 #define USE_FCD
 #endif
-#endif
 
-#if (defined(CRAY) || defined(WIN32)) &&!defined(__crayx1) &&!defined(__MINGW32__)
+#if (defined(CRAY) || defined(WIN32)) && !defined(__MINGW32__)
 #define nwpw_talker_ nwpw_talker
 #define nwpw_talker_close_ nwpw_talker_close
 #define nwpw_talker_write_ nwpw_talker_write
@@ -216,7 +214,7 @@ Integer *n1;
 
 
 
-#if (defined(CRAY) || defined(WIN32)) &&!defined(__crayx1) &&!defined(__MINGW32__)
+#if (defined(CRAY) || defined(WIN32)) && !defined(__MINGW32__)
 #define nwpw_listener_ nwpw_listener
 #endif
 
diff --git a/src/peigs/h/blas_lapack.data b/src/peigs/h/blas_lapack.data
index 66955ca9e9..6b1ce251fe 100644
--- a/src/peigs/h/blas_lapack.data
+++ b/src/peigs/h/blas_lapack.data
@@ -62,16 +62,6 @@
       data DLAMCHU/2.2250738585072013D-308/
 #endif
 
-#ifdef __crayx1
-      double precision DLAMCHE, DLAMCHP, DLAMCHS, DLAMCHU, DLAMCHB
-      real SLAMCHE, SLAMCHP, SLAMCHS, SLAMCHU, SLAMCHB
-      data DLAMCHE/1.1102230246251565D-16/
-      data DLAMCHP/1.1102230246251565D-16/
-      data DLAMCHB/2.D0/
-      data DLAMCHS/2.2250738585072014D-308/
-      data DLAMCHU/2.2250738585072014D-308/
-#endif
-
 #ifdef PENTIUM
       double precision DLAMCHE, DLAMCHP, DLAMCHS, DLAMCHU, DLAMCHB
       real SLAMCHE, SLAMCHP, SLAMCHS, SLAMCHU, SLAMCHB
diff --git a/src/peigs/h/blas_lapack.h b/src/peigs/h/blas_lapack.h
index dc9e4b05dc..bc94d8ba52 100644
--- a/src/peigs/h/blas_lapack.h
+++ b/src/peigs/h/blas_lapack.h
@@ -115,32 +115,6 @@
 #define DLAMCHU        2.2250738585072014e-308
 */
 
-#endif
-#ifdef __crayx1
-#define DLAMCHE 2.2204460492503130e-16
-#define DLAMCHP 2.2204460492503130e-16
-#define DLAMCHB 2.0000000000000000e+00
-#define DLAMCHS 2.2250738585072014e-308
-#define DLAMCHU 2.2250738585072014e-308
-
-#define dscal_  sscal_
-#define ddot_   sdot_
-#define daxpy_  saxpy_
-#define dnrm2_  snrm2_
-#define dasum_  sasum_
-#define dcopy_  scopy_
-#define idamax_ isamax_
-
-/*
-  lapack
-  */
-
-#define dlagtf_ slagtf_
-#define dlagts_ slagts_
-#define dlamch_ slamch_
-#define dlarnv_ slarnv_
-
-
 #endif
 #ifdef PENTIUM
 /* wild ass guess; same as sparc */
diff --git a/src/rtdb/context_f2c.c b/src/rtdb/context_f2c.c
index d83743f58f..d217a0dbb2 100644
--- a/src/rtdb/context_f2c.c
+++ b/src/rtdb/context_f2c.c
@@ -2,7 +2,7 @@
 #include <stdio.h>
 #include <stdlib.h>
 #include <string.h>
-#if defined(CRAY) && !defined(__crayx1)
+#if defined(CRAY)
 #include <fortran.h>
 #endif
 #if defined(WIN32) &&!defined(__MINGW32__)
@@ -28,7 +28,7 @@ typedef int integer;		/* Equivalent C type to FORTRAN integer */
 #endif
 
 #define MAX_CLEN 4096
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
 static int fortchar_to_string(_fcd f, int flen, char *buf, 
 			      const int buflen)
 #else
@@ -36,7 +36,7 @@ static int fortchar_to_string(const char *f, int flen, char *buf,
 			      const int buflen)
 #endif
 {
-#if (defined(CRAY) || defined(USE_FCD))&& !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
   char *fstring = _fcdtocp(f);
   flen = _fcdlen(f);
 
@@ -69,21 +69,21 @@ static int fortchar_to_string(const char *f, int flen, char *buf,
 static int string_to_fortchar( f, flen, buf)
   int flen;
   char *buf;
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
   _fcd f;
 #else
   char *f;
 #endif
 {
   int len = strlen(buf), i;
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
   flen = _fcdlen(f);
 #endif
 
   if (len > flen) 
     return 0;			/* Won't fit */
 
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
   for (i=0; i<len; i++)
     _fcdtocp(f)[i] = buf[i];
   for (i=len; i<flen; i++)
@@ -97,7 +97,7 @@ static int string_to_fortchar( f, flen, buf)
   return 1;
 }
 
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
 logical context_set_(_fcd  string, int len)
 #else
 logical context_set_(const char *string, int len)
@@ -116,7 +116,7 @@ logical context_set_(const char *string, int len)
     return FORTRAN_FALSE;
 }
 
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
 logical FATR context_get_(_fcd string, int len)
 #else
 logical context_get_(const char *string, int len)
@@ -147,13 +147,13 @@ logical context_rtdb_load_(integer *prtdb)
   else
     return FORTRAN_FALSE;
 }
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
 logical FATR context_push_(_fcd string)
 #else
 logical context_push_(const char *string, int len)
 #endif
 {
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
   int len = _fcdlen(string);
 #endif
   char buf[MAX_CLEN];
@@ -168,13 +168,13 @@ logical context_push_(const char *string, int len)
   else
     return FORTRAN_FALSE;
 }
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
 logical FATR context_pop_(_fcd string)
 #else
 logical context_pop_(const char *string, int len)
 #endif
 {
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
   int len = _fcdlen(string);
 #endif
   char buf[MAX_CLEN];
@@ -189,13 +189,13 @@ logical context_pop_(const char *string, int len)
   else
     return FORTRAN_FALSE;
 }
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
 logical FATR context_prefix_(_fcd name, _fcd result)
 #else
 logical context_prefix_(const char *name, char *result, int nlen, int rlen)
 #endif
 {
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
   int nlen = _fcdlen(name);
   int rlen = _fcdlen(result);
 #endif
@@ -214,14 +214,14 @@ logical context_prefix_(const char *name, char *result, int nlen, int rlen)
 
     return FORTRAN_TRUE;
 }
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
 logical FATR context_rtdb_match_(integer *prtdb, _fcd name, _fcd result)
 #else
 logical context_rtdb_match_(integer *prtdb, const char *name, char *result,
 			    int nlen, int rlen)
 #endif
 {
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
   int nlen = _fcdlen(name);
   int rlen = _fcdlen(result);
 #endif
diff --git a/src/rtdb/rtdb.cray.h b/src/rtdb/rtdb.cray.h
index ef4a15309f..db0fef4102 100644
--- a/src/rtdb/rtdb.cray.h
+++ b/src/rtdb/rtdb.cray.h
@@ -1,6 +1,6 @@
 
 /*$Id$*/
-#if (defined(CRAY) || defined(WIN32)) &&!defined(__crayx1) &&!defined(__MINGW32__)
+#if (defined(CRAY) || defined(WIN32)) && !defined(__MINGW32__)
 #define  context_pop_              CONTEXT_POP 
 #define  context_prefix_            CONTEXT_PREFIX 
 #define  context_push_              CONTEXT_PUSH 
diff --git a/src/rtdb/rtdb.h b/src/rtdb/rtdb.h
index 6f77f7045b..884a8b071d 100644
--- a/src/rtdb/rtdb.h
+++ b/src/rtdb/rtdb.h
@@ -179,7 +179,7 @@ extern int rtdb_seq_delete(const int, const char *);
 #define RTDB_SEQ_MODE 0 //* Sequential mode
 #define RTDB_PAR_MODE 1 //* Parallel mode
 
-#if (defined(CRAY) || defined(WIN32)) &&!defined(__crayx1) &&!defined(__MINGW32__)
+#if (defined(CRAY) || defined(WIN32)) && !defined(__MINGW32__)
 #include "rtdb.cray.h"
 #endif
 
diff --git a/src/rtdb/rtdb_f2c.c b/src/rtdb/rtdb_f2c.c
index e08dfa272e..bc0b9d2027 100644
--- a/src/rtdb/rtdb_f2c.c
+++ b/src/rtdb/rtdb_f2c.c
@@ -13,13 +13,13 @@
 #define FORTRAN_FALSE ((Logical) 0)
 
 
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
 int fortchar_to_string(_fcd f, int flen, char *buf, const int buflen)
 #else
 int fortchar_to_string(const char *f, int flen, char *buf, const int buflen)
 #endif
 {
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
   char *fstring;
     fstring = _fcdtocp(f);
     flen = _fcdlen(f);
@@ -56,21 +56,21 @@ int fortchar_to_string(const char *f, int flen, char *buf, const int buflen)
   return 1;
 }
 
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
 int string_to_fortchar(_fcd f, int flen, char *buf)
 #else
 int string_to_fortchar(char *f, int flen, char *buf)
 #endif
 {
   int len = (int) strlen(buf), i;
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
   flen = _fcdlen(f);
 #endif
 
   if (len > flen) {
     return 0;			/* Won't fit */
 }
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
   for (i=0; i<len; i++)
     _fcdtocp(f)[i] = buf[i];
   for (i=len; i<flen; i++)
@@ -101,7 +101,7 @@ Logical FATR rtdb_parallel_(const Logical *mode)
     return FORTRAN_FALSE;
 }
 
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
 Logical FATR rtdb_open_(_fcd filename, _fcd mode, Integer *handle)
 {
   int flen = _fcdlen(filename);
@@ -134,7 +134,7 @@ Logical FATR rtdb_open_(const char *filename, const char *mode, Integer *handle,
     return FORTRAN_FALSE;
   }
 }
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
 Logical FATR rtdb_clone_(const Integer *handle, _fcd suffix)
 {
   int mlen = _fcdlen(suffix);
@@ -154,7 +154,7 @@ Logical FATR rtdb_clone_(const Integer *handle, const char *suffix, const int ml
  else
     return FORTRAN_FALSE;
 }
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
 Logical FATR rtdb_getfname_(const Integer *handle, _fcd fname)
 {
   int mlen = _fcdlen(fname);
@@ -175,7 +175,7 @@ Logical FATR rtdb_getfname_(const Integer *handle, char *fname, const int mlen)
  else
     return FORTRAN_FALSE;
 }
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
 Logical FATR rtdb_close_(const Integer *handle, _fcd mode)
 {
   int mlen = _fcdlen(mode);
@@ -195,7 +195,7 @@ Logical FATR rtdb_close_(const Integer *handle, const char *mode, const int mlen
  else
     return FORTRAN_FALSE;
 }
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
 Logical FATR rtdb_get_info_(const Integer *handle, _fcd name, 
 		       Integer *ma_type, Integer *nelem, _fcd date)
 {
@@ -242,7 +242,7 @@ Logical FATR rtdb_get_info_(const Integer *handle, const char *name,
     return FORTRAN_FALSE;
   }
 }
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
 Logical FATR rtdb_put_(const Integer *handle, _fcd name, const Integer *ma_type,
 		  const Integer *nelem, const void *array)
 {
@@ -276,7 +276,7 @@ Logical FATR rtdb_put_(const Integer *handle, const char *name, const Integer *m
   else
     return FORTRAN_FALSE;
 }
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
 Logical FATR rtdb_get_(const Integer *handle, _fcd name, 
 		  const Integer *ma_type, const Integer *nelem, 
 		  void *array)
@@ -313,7 +313,7 @@ Logical FATR rtdb_get_(const Integer *handle, const char *name,
   else
     return FORTRAN_FALSE;
 }
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
 Logical FATR rtdb_ma_get_(const Integer *handle, _fcd name, Integer *ma_type,
 		     Integer *nelem, Integer *ma_handle)
 {
@@ -374,7 +374,7 @@ Logical FATR rtdb_print_(const Integer *handle, const Logical *print_values)
 
   \return Return FORTRAN_TRUE if successfull, and FORTRAN_FALSE otherwise.
 */
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
 Logical FATR rtdb_cput_(const Integer *handle, _fcd name,
 		   const Integer *nelem,
 		   _fcd farray)
@@ -405,7 +405,7 @@ Logical FATR rtdb_cput_(const Integer *handle, const char *name,
   for (i=0, left=sizeof(abuf), next=abuf;
        i<*nelem;
        i++, array+=alen) {
-#if defined(CRAY) && !defined(__crayx1)
+#if defined(CRAY)
       _fcd element = _cptofcd(array, alen);
 #elif defined(WIN32) &&! defined(__MINGW32__)
       _fcd element;
@@ -465,7 +465,7 @@ Logical FATR rtdb_cput_(const Integer *handle, const char *name,
 
   \return Return FORTRAN_TRUE if successfull, and FORTRAN_FALSE otherwise.
 */
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
 Logical FATR rtdb_cget_size_(const Integer *handle, _fcd name,
 		   const Integer *nelem)
 {
@@ -535,7 +535,7 @@ Logical FATR rtdb_cget_size_(const Integer *handle, const char *name,
 
   \return Return FORTRAN_TRUE if successfull, and FORTRAN_FALSE otherwise.
 */
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
 Logical FATR rtdb_cget_(const Integer *handle, _fcd name,
 		   const Integer *nelem,
 		   _fcd farray)
@@ -585,7 +585,7 @@ Logical FATR rtdb_cget_(const Integer *handle, const char *name,
   for (i=0, next=strtok(abuf, "\n");
        next;
        i++, array+=alen, next=strtok((char *) 0, "\n")) {
-#if defined(CRAY) && !defined(__crayx1)
+#if defined(CRAY)
       _fcd element = _cptofcd(array, alen);
 #elif defined(WIN32) &&! defined(__MINGW32__)
       _fcd element;
@@ -616,13 +616,13 @@ Logical FATR rtdb_cget_(const Integer *handle, const char *name,
 @}
 */
 
-#if (defined(_CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(_CRAY) || defined(USE_FCD))
 Logical FATR rtdb_first_(const Integer *handle, _fcd name)
 #else
 Logical FATR rtdb_first_(const Integer *handle, char *name, int nlen)
 #endif
 {
-#if (defined(_CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(_CRAY) || defined(USE_FCD))
   // dummy arg, value reassigned by string_to_fortchar in this case
   int nlen = _fcdlen(name);
 #endif
@@ -635,13 +635,13 @@ Logical FATR rtdb_first_(const Integer *handle, char *name, int nlen)
     return FORTRAN_FALSE;
 }
 
-#if (defined(_CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(_CRAY) || defined(USE_FCD))
 Logical FATR rtdb_next_(const Integer *handle, _fcd name)
 #else
 Logical FATR rtdb_next_(const Integer *handle, char *name, int nlen)
 #endif
 {
-#if (defined(_CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(_CRAY) || defined(USE_FCD))
   // dummy arg, value reassigned by string_to_fortchar in this case
   int nlen = _fcdlen(name);
 #endif
@@ -653,7 +653,7 @@ Logical FATR rtdb_next_(const Integer *handle, char *name, int nlen)
   else
     return FORTRAN_FALSE;
 }
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
 Logical FATR rtdb_delete_(const Integer *handle, _fcd name)
 {
   int nlen = _fcdlen(name);
diff --git a/src/selci/couple.c b/src/selci/couple.c
index 315cb77093..85927c9f58 100644
--- a/src/selci/couple.c
+++ b/src/selci/couple.c
@@ -546,7 +546,7 @@ static void ReadArguments(argc, argv, ns, multi, print)
      */
 #endif
 
-#if (defined(CRAY) ||defined(WIN32))&& !defined(__crayx1) && !defined(__MINGW32__)
+#if (defined(CRAY) ||defined(WIN32)) && !defined(__MINGW32__)
 void FATR SELCI_COUPLE(Integer *pmulti, Integer *pns, Integer *pprint, char *pfilename, int flen)
 #else
 void FATR selci_couple_(Integer *pmulti, Integer *pns, Integer *pprint, char *pfilename, int flen)
diff --git a/src/selci/cputm.c b/src/selci/cputm.c
index 5b0fe191ad..47a32d72b1 100644
--- a/src/selci/cputm.c
+++ b/src/selci/cputm.c
@@ -11,7 +11,7 @@
 #endif
 
 
-#if (defined(CRAY) || defined(WIN32))&& !defined(__crayx1) && !defined (__MINGW32__)
+#if (defined(CRAY) || defined(WIN32)) && !defined (__MINGW32__)
 #ifndef WIN32
 #define FATR
 #endif
diff --git a/src/smd/graveyard/smd-rtdb/scontext_f2c.c b/src/smd/graveyard/smd-rtdb/scontext_f2c.c
index 9d20f5599f..a6ecd61098 100644
--- a/src/smd/graveyard/smd-rtdb/scontext_f2c.c
+++ b/src/smd/graveyard/smd-rtdb/scontext_f2c.c
@@ -2,7 +2,7 @@
 #include <stdlib.h>
 #include <stdio.h>
 #include <string.h>
-#if defined(CRAY) && !defined(__crayx1)
+#if defined(CRAY)
 #include <fortran.h>
 #endif
 #ifdef WIN32
@@ -24,7 +24,7 @@ typedef int integer;		/* Equivalent C type to FORTRAN integer */
 #endif
 
 #define MAX_CLEN 4096
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
 static int fortchar_to_string(_fcd f, int flen, char *buf, 
 			      const int buflen)
 #else
@@ -32,7 +32,7 @@ static int fortchar_to_string(const char *f, int flen, char *buf,
 			      const int buflen)
 #endif
 {
-#if (defined(CRAY) || defined(USE_FCD))&& !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
   char *fstring = _fcdtocp(f);
   flen = _fcdlen(f);
 
@@ -65,21 +65,21 @@ static int fortchar_to_string(const char *f, int flen, char *buf,
 static int string_to_fortchar( f, flen, buf)
   int flen;
   char *buf;
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
   _fcd f;
 #else
   char *f;
 #endif
 {
   int len = strlen(buf), i;
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
   flen = _fcdlen(f);
 #endif
 
   if (len > flen) 
     return 0;			/* Won't fit */
 
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
   for (i=0; i<len; i++)
     _fcdtocp(f)[i] = buf[i];
   for (i=len; i<flen; i++)
@@ -93,7 +93,7 @@ static int string_to_fortchar( f, flen, buf)
   return 1;
 }
 
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
 logical context_set_(_fcd  string, int len)
 #else
 logical context_set_(const char *string, int len)
@@ -112,7 +112,7 @@ logical context_set_(const char *string, int len)
     return FORTRAN_FALSE;
 }
 
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
 logical FATR context_get_(_fcd string, int len)
 #else
 logical context_get_(const char *string, int len)
@@ -143,13 +143,13 @@ logical context_srtdb_load_(integer *prtdb)
   else
     return FORTRAN_FALSE;
 }
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
 logical FATR context_push_(_fcd string)
 #else
 logical context_push_(const char *string, int len)
 #endif
 {
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
   int len = _fcdlen(string);
 #endif
   char buf[MAX_CLEN];
@@ -164,13 +164,13 @@ logical context_push_(const char *string, int len)
   else
     return FORTRAN_FALSE;
 }
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
 logical FATR context_pop_(_fcd string)
 #else
 logical context_pop_(const char *string, int len)
 #endif
 {
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
   int len = _fcdlen(string);
 #endif
   char buf[MAX_CLEN];
@@ -185,13 +185,13 @@ logical context_pop_(const char *string, int len)
   else
     return FORTRAN_FALSE;
 }
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
 logical FATR context_prefix_(_fcd name, _fcd result)
 #else
 logical context_prefix_(const char *name, char *result, int nlen, int rlen)
 #endif
 {
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
   int nlen = _fcdlen(name);
   int rlen = _fcdlen(result);
 #endif
@@ -210,14 +210,14 @@ logical context_prefix_(const char *name, char *result, int nlen, int rlen)
 
     return FORTRAN_TRUE;
 }
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
 logical FATR context_srtdb_match_(integer *prtdb, _fcd name, _fcd result)
 #else
 logical context_srtdb_match_(integer *prtdb, const char *name, char *result,
 			    int nlen, int rlen)
 #endif
 {
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
   int nlen = _fcdlen(name);
   int rlen = _fcdlen(result);
 #endif
diff --git a/src/smd/graveyard/smd-rtdb/srtdb.cray.h b/src/smd/graveyard/smd-rtdb/srtdb.cray.h
index da717ae499..92b76d2d77 100644
--- a/src/smd/graveyard/smd-rtdb/srtdb.cray.h
+++ b/src/smd/graveyard/smd-rtdb/srtdb.cray.h
@@ -1,6 +1,6 @@
 
 /*$Id$*/
-#if (defined(CRAY) || defined(WIN32)) &&!defined(__crayx1)
+#if (defined(CRAY) || defined(WIN32))
 #define  context_pop_              CONTEXT_POP 
 #define  context_prefix_            CONTEXT_PREFIX 
 #define  context_push_              CONTEXT_PUSH 
diff --git a/src/smd/graveyard/smd-rtdb/srtdb_f2c.c b/src/smd/graveyard/smd-rtdb/srtdb_f2c.c
index bb79bf8ea8..799b9c87a6 100644
--- a/src/smd/graveyard/smd-rtdb/srtdb_f2c.c
+++ b/src/smd/graveyard/smd-rtdb/srtdb_f2c.c
@@ -11,7 +11,7 @@
 #define FORTRAN_FALSE ((Logical) 0)
 
 
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
 Logical FATR srtdb_open_(_fcd filename, _fcd mode, Integer *handle)
 {
   int flen = _fcdlen(filename);
@@ -46,7 +46,7 @@ Logical FATR srtdb_open_(const char *filename, const char *mode, Integer *handle
 }
 
 
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
 Logical FATR srtdb_close_(const Integer *handle, _fcd mode)
 {
   int mlen = _fcdlen(mode);
@@ -66,7 +66,7 @@ Logical FATR srtdb_close_(const Integer *handle, const char *mode, const int mle
  else
     return FORTRAN_FALSE;
 }
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
 Logical FATR srtdb_get_info_(const Integer *handle, _fcd name, 
 		       Integer *ma_type, Integer *nelem, _fcd date)
 {
@@ -113,7 +113,7 @@ Logical FATR srtdb_get_info_(const Integer *handle, const char *name,
     return FORTRAN_FALSE;
   }
 }
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
 Logical FATR srtdb_put_(const Integer *handle, _fcd name, const Integer *ma_type,
 		  const Integer *nelem, const void *array)
 {
@@ -147,7 +147,7 @@ Logical FATR srtdb_put_(const Integer *handle, const char *name, const Integer *
   else
     return FORTRAN_FALSE;
 }
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
 Logical FATR srtdb_get_(const Integer *handle, _fcd name, 
 		  const Integer *ma_type, const Integer *nelem, 
 		  void *array)
@@ -197,7 +197,7 @@ Logical FATR srtdb_print_(const Integer *handle, const Logical *print_values)
     return FORTRAN_FALSE;
 }
 
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
 Logical FATR srtdb_cput_(const Integer *handle, _fcd name,
 		   const Integer *nelem,
 		   _fcd farray)
@@ -227,7 +227,7 @@ Logical FATR srtdb_cput_(const Integer *handle, const char *name,
   for (i=0, left=sizeof(abuf), next=abuf;
        i<*nelem;
        i++, array+=alen) {
-#if defined(CRAY) && !defined(__crayx1)
+#if defined(CRAY)
       _fcd element = _cptofcd(array, alen);
 #elif defined(WIN32)
       _fcd element;
@@ -271,7 +271,7 @@ Logical FATR srtdb_cput_(const Integer *handle, const char *name,
 }
 
 
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
 Logical FATR srtdb_cget_(const Integer *handle, _fcd name,
 		   const Integer *nelem,
 		   _fcd farray)
@@ -322,7 +322,7 @@ Logical FATR srtdb_cget_(const Integer *handle, const char *name,
   for (i=0, next=strtok(abuf, "\n");
        next;
        i++, array+=alen, next=strtok((char *) 0, "\n")) {
-#if defined(CRAY) && !defined(__crayx1)
+#if defined(CRAY)
       _fcd element = _cptofcd(array, alen);
 #elif defined(WIN32)
       _fcd element;
@@ -350,13 +350,13 @@ Logical FATR srtdb_cget_(const Integer *handle, const char *name,
 }
 
 
-#if (defined(_CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(_CRAY) || defined(USE_FCD))
 Logical FATR srtdb_first_(const Integer *handle, _fcd name)
 #else
 Logical FATR srtdb_first_(const Integer *handle, char *name, int nlen)
 #endif
 {
-#if (defined(_CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(_CRAY) || defined(USE_FCD))
   // dummy arg, value reassigned by string_to_fortchar in this case
   int nlen = _fcdlen(name);
 #endif
@@ -369,13 +369,13 @@ Logical FATR srtdb_first_(const Integer *handle, char *name, int nlen)
     return FORTRAN_FALSE;
 }
 
-#if (defined(_CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(_CRAY) || defined(USE_FCD))
 Logical FATR srtdb_next_(const Integer *handle, _fcd name)
 #else
 Logical FATR srtdb_next_(const Integer *handle, char *name, int nlen)
 #endif
 {
-#if (defined(_CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(_CRAY) || defined(USE_FCD))
   // dummy arg, value reassigned by string_to_fortchar in this case
   int nlen = _fcdlen(name);
 #endif
@@ -387,7 +387,7 @@ Logical FATR srtdb_next_(const Integer *handle, char *name, int nlen)
   else
     return FORTRAN_FALSE;
 }
-#if (defined(CRAY) || defined(USE_FCD)) && !defined(__crayx1)
+#if (defined(CRAY) || defined(USE_FCD))
 Logical FATR srtdb_delete_(const Integer *handle, _fcd name)
 {
   int nlen = _fcdlen(name);
diff --git a/src/smd/smd-scheduler/armci.h b/src/smd/smd-scheduler/armci.h
index 65b739e120..19d37e2506 100644
--- a/src/smd/smd-scheduler/armci.h
+++ b/src/smd/smd-scheduler/armci.h
@@ -79,11 +79,7 @@ extern int ARMCI_AccS(                /* strided accumulate */
                 );
 
 
-#ifdef __crayx1__
-#define ARMCI_Get(_s,_d,_b,_p) memcpy(_d,_s,_b), 0
-#else
 extern int ARMCI_Get(void *src, void* dst, int bytes, int proc);
-#endif
 
 extern int ARMCI_GetS(          /* strided get */
                 void *src_ptr,        /* pointer to 1st segment at source*/ 
diff --git a/src/util/ecce_print.c b/src/util/ecce_print.c
index f7357f2fdd..8d89761c41 100644
--- a/src/util/ecce_print.c
+++ b/src/util/ecce_print.c
@@ -5,7 +5,7 @@
 #include <stdio.h>
 #include <string.h>
 #include <math.h>
-#if defined(CRAY) && !defined(__crayx1)
+#if defined(CRAY)
 #define FATR
 #include <fortran.h>
 #endif
diff --git a/src/util/fortchar.c b/src/util/fortchar.c
index d72556df90..0af6643ee9 100644
--- a/src/util/fortchar.c
+++ b/src/util/fortchar.c
@@ -1,6 +1,6 @@
 /*$Id$*/
 /* Name munging to handle the various conventions for Fortran-C interfacing */
-#if (defined(CRAY) || defined(ARDENT) || defined(WIN32)) && !defined(__crayx1)&&!defined(__MINGW32__)
+#if (defined(CRAY) || defined(ARDENT) || defined(WIN32)) && !defined(__MINGW32__)
 #   define FCSND_  FCSND
 #   define FCRCV_  FCRCV
 #else
@@ -18,7 +18,7 @@
 
 #include <tcgmsg.h>
 #include <string.h>
-#if defined(CRAY) && !defined(__crayx1)
+#if defined(CRAY)
 #define FATR
 #include <fortran.h> /* Required for Fortran-C string interface on Crays */
 #endif /* CRAY */
diff --git a/src/util/ga_accback.c b/src/util/ga_accback.c
index c09d253614..134b473cca 100644
--- a/src/util/ga_accback.c
+++ b/src/util/ga_accback.c
@@ -1,10 +1,10 @@
-#if (defined(CRAY) || defined(ARDENT) || defined(WIN32))&& !defined(__crayx1)&&!defined(__MINGW32__)
+#if (defined(CRAY) || defined(ARDENT) || defined(WIN32)) && !defined(__MINGW32__)
 #   define ga_access_callback_release_ GA_ACCESS_CALLBACK_RELEASE 
 #endif
 
 #include "ga.h"
 #include "macdecls.h"
-#if defined(CRAY)&& !defined(__crayx1) 
+#if defined(CRAY)
 #define FATR
 #include <fortran.h> /* Required for Fortran-C string interface on Crays */
 #endif /* CRAY */
diff --git a/src/util/md5/md5wrap.c b/src/util/md5/md5wrap.c
index 074af6c9d7..4c8c39f138 100644
--- a/src/util/md5/md5wrap.c
+++ b/src/util/md5/md5wrap.c
@@ -2,7 +2,7 @@
 #include <stdlib.h>
 #include "mdglobal.h"
 #include "md5.h"
-#if defined(CRAY)&& !defined(__crayx1)
+#if defined(CRAY)
 #include <fortran.h>
 #endif
 #include "typesf2c.h"
@@ -17,7 +17,7 @@ extern int string_to_fortchar(_fcd f, int flen, char *buf);
 extern int string_to_fortchar(char *f, int flen, char *buf);
 #endif
 
-#if (defined(CRAY) || defined(WIN32))&& !defined(__crayx1) &&!defined(__MINGW32__)
+#if (defined(CRAY) || defined(WIN32)) && !defined(__MINGW32__)
 #define checksum_simple_ CHECKSUM_SIMPLE
 #define checksum_init_   CHECKSUM_INIT
 #define checksum_update_ CHECKSUM_UPDATE
diff --git a/src/util/testutil.h b/src/util/testutil.h
index 6cfb2a4f82..ea919a626e 100644
--- a/src/util/testutil.h
+++ b/src/util/testutil.h
@@ -1,4 +1,4 @@
-#if (defined(CRAY) || defined(WIN32) || defined(HITACHI))&&!defined(__crayx1)&&!defined(__MINGW32__)
+#if (defined(CRAY) || defined(WIN32) || defined(HITACHI)) && !defined(__MINGW32__)
 
 #define print_range_  PRINT_RANGE
 #define copy_range_   COPY_RANGE
diff --git a/src/util/util_date.c b/src/util/util_date.c
index 84ce157a8c..0e5ba241b4 100644
--- a/src/util/util_date.c
+++ b/src/util/util_date.c
@@ -5,7 +5,7 @@
 #include <sys/time.h>
 #endif
 
-#if defined(CRAY) && !defined(__crayx1)
+#if defined(CRAY)
 #define util_date_ UTIL_DATE
 #include <fortran.h>
 #define FATR
diff --git a/src/util/util_debug.c b/src/util/util_debug.c
index 3971dfbea3..edd25e042e 100644
--- a/src/util/util_debug.c
+++ b/src/util/util_debug.c
@@ -1,9 +1,9 @@
 #include "ga.h"
-#if (defined(CRAY) || defined(WIN32) || defined(CATAMOUNT))&& !defined(__crayx1) 
+#if (defined(CRAY) || defined(WIN32) || defined(CATAMOUNT))
 
 #include "typesf2c.h"
 
-#if defined(CRAY) && !defined(__crayx1)
+#if defined(CRAY)
 #define util_debug_ UTIL_DEBUG
 #include <fortran.h>
 #endif
diff --git a/src/util/util_file_copy.c b/src/util/util_file_copy.c
index 3f4600e530..0761ca77d8 100644
--- a/src/util/util_file_copy.c
+++ b/src/util/util_file_copy.c
@@ -4,7 +4,7 @@
 
 #include <stdio.h>
 #include <string.h>
-#if defined(CRAY) && !defined(__crayx1)
+#if defined(CRAY)
 #include <fortran.h>
 #define FATR
 #endif
diff --git a/src/util/util_file_unlink.c b/src/util/util_file_unlink.c
index 38ea02000b..fcbec20bb2 100644
--- a/src/util/util_file_unlink.c
+++ b/src/util/util_file_unlink.c
@@ -16,7 +16,7 @@
 #else
 #include <unistd.h>
 #endif
-#if defined(CRAY) && !defined(__crayx1)
+#if defined(CRAY)
 #include <fortran.h>
 #define FATR
 #endif
diff --git a/src/util/util_host.c b/src/util/util_host.c
index e0537e7d8d..041cd0facd 100644
--- a/src/util/util_host.c
+++ b/src/util/util_host.c
@@ -1,6 +1,6 @@
 /*$Id$*/
 #include <stdio.h>
-#if defined(CRAY) && !defined(__crayx1)
+#if defined(CRAY)
 #include <fortran.h>
 #define FATR
 #endif
diff --git a/src/util/util_md_sockets.c b/src/util/util_md_sockets.c
index cf2c4aa085..2fe6428715 100644
--- a/src/util/util_md_sockets.c
+++ b/src/util/util_md_sockets.c
@@ -11,7 +11,7 @@
 #include <arpa/inet.h>
 #endif
 
-#if defined(CRAY) && !defined(__crayx1)
+#if defined(CRAY)
 #define create_server_socket_ CREATE_SERVER_SOCKET
 #define create_client_socket_ CREATE_CLIENT_SOCKET
 #define client_socket_write_ CLIENT_SOCKET_WRITE
diff --git a/src/util/util_memcpy.c b/src/util/util_memcpy.c
index d0459db729..0fdc4bb65e 100644
--- a/src/util/util_memcpy.c
+++ b/src/util/util_memcpy.c
@@ -6,7 +6,7 @@
    everything is correctly aligned. So you cannot copy common
    blocks or packed buffers, without doing the right thing  */
 
-#if (defined(CRAY) || defined(WIN32)) && !defined(__crayx1) &&!defined(__MINGW32__)
+#if (defined(CRAY) || defined(WIN32)) && !defined(__MINGW32__)
 #define util_memcpy_ UTIL_MEMCPY
 #endif
 
diff --git a/src/util/util_sleep.c b/src/util/util_sleep.c
index f85def2938..31b428418c 100644
--- a/src/util/util_sleep.c
+++ b/src/util/util_sleep.c
@@ -2,7 +2,7 @@
  $Id$
  */
 
-#if defined(CRAY) &&!defined(__crayx1)
+#if defined(CRAY)
 
 void UTIL_SLEEP(long *t)
 {}
diff --git a/src/util/util_system.c b/src/util/util_system.c
index aebd7c2802..80d5824dca 100644
--- a/src/util/util_system.c
+++ b/src/util/util_system.c
@@ -9,7 +9,7 @@
 
 extern int system(const char *);
 
-#if defined(CRAY) && !defined(__crayx1)
+#if defined(CRAY)
 #include <fortran.h>
 #define FATR
 #endif

From f3ea2384f6ea3b2400fda972b4162068fab52539 Mon Sep 17 00:00:00 2001
From: Jeff Hammond <jeff.science@gmail.com>
Date: Mon, 7 Mar 2022 11:01:22 +0200
Subject: [PATCH 244/407] remove Cray/FCD and use ISO C decl

Signed-off-by: Jeff Hammond <jeff.science@gmail.com>
---
 src/inp/c_inp.c | 23 ++---------------------
 1 file changed, 2 insertions(+), 21 deletions(-)

diff --git a/src/inp/c_inp.c b/src/inp/c_inp.c
index baf687b587..5c19b57d3c 100644
--- a/src/inp/c_inp.c
+++ b/src/inp/c_inp.c
@@ -1,29 +1,10 @@
-/*
- $Id$
- */
-
-#if defined(CRAY)
-#include <fortran.h>
-#endif
 #include "typesf2c.h"
+
 /* routine to convert a fortran string to a C string: */
 /* Fortran callable version of f2cstring in global directory */
 
-#if (defined(CRAY) || defined(USE_FCD))
-void FATR C_CNVT(clen, flen, cfcd, ffcd)
-Integer *clen, *flen;
-_fcd cfcd;
-_fcd ffcd;
+void c_cnvt_(Integer * clen, Integer * flen, char * cstr, char * fstr)
 {
-    char *cstr = _fcdtocp(cfcd);
-    char *fstr = _fcdtocp(ffcd);
-#else
-void c_cnvt_(clen, flen, cstr, fstr)
-Integer *clen, *flen;
-char *cstr;
-char *fstr;
-{
-#endif
     int flenl, clenl;
 
     flenl = *flen; clenl = *clen;

From 26eba352ec8d10778cc77db92164a79430950bc1 Mon Sep 17 00:00:00 2001
From: Jeff Hammond <jeff.science@gmail.com>
Date: Mon, 7 Mar 2022 11:08:35 +0200
Subject: [PATCH 245/407] remove Cray FCD string junk

Signed-off-by: Jeff Hammond <jeff.science@gmail.com>
---
 src/python/nw_inp_from_string.c |   9 +-
 src/rtdb/context_f2c.c          | 142 +++++++-------------------------
 2 files changed, 32 insertions(+), 119 deletions(-)

diff --git a/src/python/nw_inp_from_string.c b/src/python/nw_inp_from_string.c
index 47204b383c..1c3cc3ecce 100644
--- a/src/python/nw_inp_from_string.c
+++ b/src/python/nw_inp_from_string.c
@@ -1,6 +1,3 @@
-/*
- $Id$
-*/
 #include "ga.h"
 #include <stdio.h>
 #include <stdlib.h>
@@ -16,7 +13,7 @@
 #define util_sgroup_mygroup_ UTIL_SGROUP_MYGROUP
 #endif
 
-#if (defined(USE_FCD) || defined(WIN32)) && !defined(__MINGW32__)
+#if defined(WIN32) && !defined(__MINGW32__)
 extern Integer FATR nw_inp_from_file_(Integer *rtdb, _fcd filename);
 #else
 extern Integer FATR nw_inp_from_file_(Integer *rtdb, char *filename, int flen);
@@ -27,7 +24,7 @@ int nw_inp_from_string(Integer rtdb, const char *input)
 {
     char filename[30];
     FILE *file;
-#if (defined(USE_FCD) || defined(WIN32)) && !defined(__MINGW32__)
+#if defined(WIN32) && !defined(__MINGW32__)
     _fcd fstring;
 #endif
     int status;
@@ -59,8 +56,6 @@ int nw_inp_from_string(Integer rtdb, const char *input)
     fstring.string = filename;
     fstring.len = strlen(filename);
     status = nw_inp_from_file_(&rtdb, fstring);
-#elif defined(USE_FCD)
-#error Do something about _fcd
 #else
     status = nw_inp_from_file_(&rtdb, filename, strlen(filename));
 #endif
diff --git a/src/rtdb/context_f2c.c b/src/rtdb/context_f2c.c
index d217a0dbb2..8a7640e6f7 100644
--- a/src/rtdb/context_f2c.c
+++ b/src/rtdb/context_f2c.c
@@ -1,10 +1,6 @@
-/*$Id$*/
 #include <stdio.h>
 #include <stdlib.h>
 #include <string.h>
-#if defined(CRAY)
-#include <fortran.h>
-#endif
 #if defined(WIN32) &&!defined(__MINGW32__)
 #include "typesf2c.h"
 #endif
@@ -20,6 +16,7 @@ typedef long integer;		/* Equivalent C type to FORTRAN integer */
 #else
 typedef int integer;		/* Equivalent C type to FORTRAN integer */
 #endif
+
 #define FORTRAN_TRUE  ((logical) 1)
 #define FORTRAN_FALSE ((logical) 0)
 
@@ -28,80 +25,28 @@ typedef int integer;		/* Equivalent C type to FORTRAN integer */
 #endif
 
 #define MAX_CLEN 4096
-#if (defined(CRAY) || defined(USE_FCD))
-static int fortchar_to_string(_fcd f, int flen, char *buf, 
-			      const int buflen)
-#else
+
 static int fortchar_to_string(const char *f, int flen, char *buf, 
 			      const int buflen)
-#endif
 {
-#if (defined(CRAY) || defined(USE_FCD))
-  char *fstring = _fcdtocp(f);
-  flen = _fcdlen(f);
-
-  while (flen-- && fstring[flen] == ' ')
-    ;
-
-  if ((flen+1) >= buflen)
-    return 0;			/* Won't fit */
-
+  while (flen-- && f[flen] == ' ');
+  if ((flen+1) >= buflen) return 0; /* Won't fit */
   flen++;
   buf[flen] = 0;
-  while(flen--)
-    buf[flen] = fstring[flen];
-
-#else
-
-  while (flen-- && f[flen] == ' ')
-    ;
-
-  if ((flen+1) >= buflen)
-    return 0;			/* Won't fit */
-
-  flen++;
-  buf[flen] = 0;
-  while(flen--)
-    buf[flen] = f[flen];
-#endif
+  while(flen--) buf[flen] = f[flen];
   return 1;
 }
-static int string_to_fortchar( f, flen, buf)
-  int flen;
-  char *buf;
-#if (defined(CRAY) || defined(USE_FCD))
-  _fcd f;
-#else
-  char *f;
-#endif
+static int string_to_fortchar(char *f, int flen, char *buf)
 {
   int len = strlen(buf), i;
-#if (defined(CRAY) || defined(USE_FCD))
-  flen = _fcdlen(f);
-#endif
 
-  if (len > flen) 
-    return 0;			/* Won't fit */
-
-#if (defined(CRAY) || defined(USE_FCD))
-  for (i=0; i<len; i++)
-    _fcdtocp(f)[i] = buf[i];
-  for (i=len; i<flen; i++)
-    _fcdtocp(f)[i] = ' ';
-#else
-  for (i=0; i<len; i++)
-    f[i] = buf[i];
-  for (i=len; i<flen; i++)
-    f[i] = ' ';
-#endif
+  if (len > flen) return 0; /* Won't fit */
+  for (i=0; i<len; i++) f[i] = buf[i];
+  for (i=len; i<flen; i++) f[i] = ' ';
   return 1;
 }
 
-#if (defined(CRAY) || defined(USE_FCD))
-logical context_set_(_fcd  string, int len)
-#else
 logical context_set_(const char *string, int len)
-#endif
 {
   char buf[MAX_CLEN];
 
@@ -110,52 +55,45 @@ logical context_set_(const char *string, int len)
     fflush(stderr);
     return 0;
   }  
-  if (context_set(buf))
+  if (context_set(buf)) {
     return FORTRAN_TRUE;
-  else
+  } else {
     return FORTRAN_FALSE;
+  }
 }
 
-#if (defined(CRAY) || defined(USE_FCD))
-logical FATR context_get_(_fcd string, int len)
-#else
 logical context_get_(const char *string, int len)
-#endif
 {
   char *tmp = context_get();
   int status = string_to_fortchar(string, len, tmp);
 
   free(tmp);
-  if (status)
+  if (status) {
     return FORTRAN_TRUE;
-  else
+  } else {
     return FORTRAN_FALSE;
+  }
 }
 
 logical context_rtdb_store_(integer *prtdb)
 {
-  if (context_rtdb_store((int) *prtdb))
+  if (context_rtdb_store((int) *prtdb)) {
     return FORTRAN_TRUE;
-  else
+  } else {
     return FORTRAN_FALSE;
+  }
 }
 
 logical context_rtdb_load_(integer *prtdb)
 {
-  if (context_rtdb_load((int) *prtdb))
+  if (context_rtdb_load((int) *prtdb)) {
     return FORTRAN_TRUE;
-  else
+  } else {
     return FORTRAN_FALSE;
+  }
 }
-#if (defined(CRAY) || defined(USE_FCD))
-logical FATR context_push_(_fcd string)
-#else
 logical context_push_(const char *string, int len)
-#endif
 {
-#if (defined(CRAY) || defined(USE_FCD))
-  int len = _fcdlen(string);
-#endif
   char buf[MAX_CLEN];
 
   if (!fortchar_to_string(string, len, buf, sizeof buf)) {
@@ -163,20 +101,14 @@ logical context_push_(const char *string, int len)
     fflush(stderr);
     return 0;
   }  
-  if (context_push(buf))
+  if (context_push(buf)) {
     return FORTRAN_TRUE;
-  else
+  } else {
     return FORTRAN_FALSE;
+  }
 }
-#if (defined(CRAY) || defined(USE_FCD))
-logical FATR context_pop_(_fcd string)
-#else
 logical context_pop_(const char *string, int len)
-#endif
 {
-#if (defined(CRAY) || defined(USE_FCD))
-  int len = _fcdlen(string);
-#endif
   char buf[MAX_CLEN];
 
   if (!fortchar_to_string(string, len, buf, sizeof buf)) {
@@ -184,47 +116,33 @@ logical context_pop_(const char *string, int len)
     fflush(stderr);
     return 0;
   }  
-  if (context_pop(buf))
+  if (context_pop(buf)) {
     return FORTRAN_TRUE;
-  else
+  } else {
     return FORTRAN_FALSE;
+  }
 }
-#if (defined(CRAY) || defined(USE_FCD))
-logical FATR context_prefix_(_fcd name, _fcd result)
-#else
 logical context_prefix_(const char *name, char *result, int nlen, int rlen)
-#endif
 {
-#if (defined(CRAY) || defined(USE_FCD))
-  int nlen = _fcdlen(name);
-  int rlen = _fcdlen(result);
-#endif
   char buf[MAX_CLEN], rbuf[MAX_CLEN];
 
   if (!fortchar_to_string(name, nlen, buf, sizeof(buf))) {
     fprintf(stderr,"context_rtdb_match: buffer too small\n");
     return FORTRAN_FALSE;
   }
-  if (!context_prefix(buf, rbuf, sizeof rbuf))
+  if (!context_prefix(buf, rbuf, sizeof rbuf)) {
     return FORTRAN_FALSE;
+  }
   if (!string_to_fortchar(result, rlen, rbuf)) {
     fprintf(stderr,"context_prefix: result too small\n");
     return FORTRAN_FALSE;
   }
 
-    return FORTRAN_TRUE;
+  return FORTRAN_TRUE;
 }
-#if (defined(CRAY) || defined(USE_FCD))
-logical FATR context_rtdb_match_(integer *prtdb, _fcd name, _fcd result)
-#else
 logical context_rtdb_match_(integer *prtdb, const char *name, char *result,
 			    int nlen, int rlen)
-#endif
 {
-#if (defined(CRAY) || defined(USE_FCD))
-  int nlen = _fcdlen(name);
-  int rlen = _fcdlen(result);
-#endif
   char buf[MAX_CLEN], rbuf[MAX_CLEN];
 
   if (!fortchar_to_string(name, nlen, buf, sizeof(buf))) {

From c1bd23b7b09d9b670d11ed5487fafb99bc2925a5 Mon Sep 17 00:00:00 2001
From: Jeff Hammond <jeff.science@gmail.com>
Date: Mon, 7 Mar 2022 11:27:04 +0200
Subject: [PATCH 246/407] remove USE_FCD

---
 src/util/util_wall_remain.c | 7 -------
 1 file changed, 7 deletions(-)

diff --git a/src/util/util_wall_remain.c b/src/util/util_wall_remain.c
index f8b8c55e84..ca8f7671ce 100644
--- a/src/util/util_wall_remain.c
+++ b/src/util/util_wall_remain.c
@@ -1,14 +1,7 @@
-/*
- $Id$
-*/
 #include <stdio.h>
 #include <stdlib.h>
 #include "typesf2c.h"
 
-#if defined(USE_FCD)
-#define util_batch_job_time_remaining_ UTIL_BATCH_JOB_TIME_REMAINING
-#endif
-
 #define NOT_AVAILABLE -1
 
 /* util_batch_job_time_remaining returns the wall time (>=0) in seconds

From 32f896b96e7781a36cbf61ae2cfe4d72c8c18751 Mon Sep 17 00:00:00 2001
From: Jeff Hammond <jeff.science@gmail.com>
Date: Mon, 7 Mar 2022 11:27:31 +0200
Subject: [PATCH 247/407] remove USE_FCD

---
 src/util/util_system.c | 20 +-------------------
 1 file changed, 1 insertion(+), 19 deletions(-)

diff --git a/src/util/util_system.c b/src/util/util_system.c
index 80d5824dca..ae1299c6eb 100644
--- a/src/util/util_system.c
+++ b/src/util/util_system.c
@@ -1,7 +1,3 @@
-/*
- $Id$
- */
-
 #include <stdio.h>
 #ifndef WIN32 
 #include <unistd.h>
@@ -9,10 +5,6 @@
 
 extern int system(const char *);
 
-#if defined(CRAY)
-#include <fortran.h>
-#define FATR
-#endif
 #if defined(WIN32) && !defined(__MINGW32__)
 #include "typesf2c.h"
 #endif
@@ -21,23 +13,13 @@ void GA_Error(char *str, int code);
 
 typedef long Integer;		/*  FORTRAN integer */
 
-#if defined(USE_FCD)
-int fortchar_to_string(_fcd, int, char *, const int);
-#else
 int fortchar_to_string(const char *, int, char *, const int);
-#endif
 
-#if defined(USE_FCD)
-Integer FATR UTIL_SYSTEM(_fcd input)
-{
-    int lin  = _fcdlen(input);
-#else
 Integer util_system_(const char *input, int lin)
 {
-#endif
 #if defined(LINUX) && !defined(__x86_64__)
     int i;
-	void (*Siginit)();
+    void (*Siginit)();
 #endif
     char in[1024];
     if (!fortchar_to_string(input, lin, in, sizeof(in)))

From 2b0cde0cb7f24cf286e792121a7d0a512ef359b6 Mon Sep 17 00:00:00 2001
From: Jeff Hammond <jeff.science@gmail.com>
Date: Mon, 7 Mar 2022 11:27:46 +0200
Subject: [PATCH 248/407] remove USE_FCD

---
 src/util/util_speak.c | 13 -------------
 1 file changed, 13 deletions(-)

diff --git a/src/util/util_speak.c b/src/util/util_speak.c
index bfd810b0a1..452d5c8b3b 100644
--- a/src/util/util_speak.c
+++ b/src/util/util_speak.c
@@ -1,7 +1,3 @@
-/*
- $Id$
- */
-
 #include <stdio.h>
 #include <string.h>
 #ifdef WIN32
@@ -45,12 +41,7 @@ void util_speak(const char *string)
 #endif
 }
 
-#ifdef CRAY
-#define FATR
-void UTIL_SPEAK(const char *string, int len)
-#else
 void util_speak_(const char *string, int len)
-#endif
 {
 #ifdef SPEECH
     char buf[256];
@@ -62,11 +53,7 @@ void util_speak_(const char *string, int len)
 #endif
 }
 
-#if defined(USE_FCD)
-void FATR UTIL_SPEAK_INIT(const char *host, integer *fp, int len)
-#else
 void util_speak_init_(const char *host, integer *fp, int len)
-#endif
 {
 #ifdef SPEECH
     char buf[256];

From ab4279051ceefa302a4fd1710844c6158b01367f Mon Sep 17 00:00:00 2001
From: Jeff Hammond <jeff.science@gmail.com>
Date: Mon, 7 Mar 2022 11:28:00 +0200
Subject: [PATCH 249/407] remove USE_FCD

---
 src/util/util_host.c | 14 +-------------
 1 file changed, 1 insertion(+), 13 deletions(-)

diff --git a/src/util/util_host.c b/src/util/util_host.c
index 041cd0facd..083616ab2a 100644
--- a/src/util/util_host.c
+++ b/src/util/util_host.c
@@ -1,9 +1,5 @@
-/*$Id$*/
 #include <stdio.h>
-#if defined(CRAY)
-#include <fortran.h>
-#define FATR
-#endif
+
 #if defined(WIN32) && !defined(__MINGW32__)
 #include "typesf2c.h"
 extern int FATR gethostname(char *, int);
@@ -13,17 +9,9 @@ extern int FATR gethostname(char *, int);
 extern int gethostname(char *, int);
 #endif
 
-#if defined(USE_FCD)
-extern int string_to_fortchar(_fcd, int, const char *);
-void FATR UTIL_HOSTNAME(name)
-     _fcd name;
-{
-  int namelen = _fcdlen(name);
-#else
 extern int string_to_fortchar(char *, int, const char *);
 void util_hostname_(char *name, int namelen)
 {
-#endif
 /*
   Utility routine to return hostname to FORTRAN
 

From b9a22e7402feca45bd928946d785d0e49a58e3dd Mon Sep 17 00:00:00 2001
From: Jeff Hammond <jeff.science@gmail.com>
Date: Mon, 7 Mar 2022 11:28:16 +0200
Subject: [PATCH 250/407] remove USE_FCD

---
 src/util/util_file_unlink.c | 19 +------------------
 1 file changed, 1 insertion(+), 18 deletions(-)

diff --git a/src/util/util_file_unlink.c b/src/util/util_file_unlink.c
index fcbec20bb2..767e42386b 100644
--- a/src/util/util_file_unlink.c
+++ b/src/util/util_file_unlink.c
@@ -1,7 +1,3 @@
-/*
- $Id$
- */
-
 /*
   Try to route all sequential file operations thru eaf/elio
   so that can handle extents correctly
@@ -16,18 +12,11 @@
 #else
 #include <unistd.h>
 #endif
-#if defined(CRAY)
-#include <fortran.h>
-#define FATR
-#endif
+
 #include "eaf.h"
 #include "ga.h"
 
-#if defined(USE_FCD)
-int fortchar_to_string(_fcd, int, char *, const int);
-#else
 int fortchar_to_string(const char *, int, char *, const int);
-#endif
 
 void util_file_unlink(const char *filename)
 /*
@@ -48,14 +37,8 @@ void util_file_unlink(const char *filename)
     GA_Error("util_file_unlink",0);
 }
 
-#if defined(USE_FCD)
-void FATR UTIL_FILE_UNLINK(_fcd input)
-{
-    int lin  = _fcdlen(input);
-#else
 void util_file_unlink_(const char *input, int lin)
 {
-#endif
     char in[255];
     if (!fortchar_to_string(input, lin, in, sizeof(in)))
 	GA_Error("util_file_unlink: fortchar_to_string failed for in",0);

From d3894df15953e5a8103cb36221abd7bd236e56e0 Mon Sep 17 00:00:00 2001
From: Jeff Hammond <jeff.science@gmail.com>
Date: Mon, 7 Mar 2022 11:28:28 +0200
Subject: [PATCH 251/407] remove USE_FCD

---
 src/util/util_file_copy.c | 19 -------------------
 1 file changed, 19 deletions(-)

diff --git a/src/util/util_file_copy.c b/src/util/util_file_copy.c
index 0761ca77d8..38f0f3b6bd 100644
--- a/src/util/util_file_copy.c
+++ b/src/util/util_file_copy.c
@@ -1,21 +1,9 @@
-/*
- $Id$
- */
-
 #include <stdio.h>
 #include <string.h>
-#if defined(CRAY)
-#include <fortran.h>
-#define FATR
-#endif
 #include "ga.h"
 #include "typesf2c.h"
 
-#if defined(USE_FCD)
-int fortchar_to_string(_fcd, int, char *, const int);
-#else
 Integer fortchar_to_string(const char *, Integer, char *, const Integer);
-#endif
 
 void util_file_copy(const char *input, const char *output)
 /*
@@ -111,15 +99,8 @@ void util_file_parallel_copy(const char *input, const char *output)
     if (fout) (void) fclose(fout);
 }
 
-#if defined(USE_FCD)
-void FATR UTIL_FILE_COPY(_fcd input, _fcd output)
-{
-    int lin  = _fcdlen(input);
-    int lout = _fcdlen(output);
-#else
 void util_file_copy_(const char *input, const char *output, Integer lin, Integer lout)
 {
-#endif
     char in[255], out[255];
     if (!fortchar_to_string(input, lin, in, sizeof(in)))
 	GA_Error("util_file_copy: fortchar_to_string failed for in",0);

From 76b4d005de9ebbeadde4d6c2b0212e2eaa90037c Mon Sep 17 00:00:00 2001
From: Jeff Hammond <jeff.science@gmail.com>
Date: Mon, 7 Mar 2022 11:28:38 +0200
Subject: [PATCH 252/407] remove USE_FCD

---
 src/util/util_date.c | 16 ----------------
 1 file changed, 16 deletions(-)

diff --git a/src/util/util_date.c b/src/util/util_date.c
index 0e5ba241b4..c763b27350 100644
--- a/src/util/util_date.c
+++ b/src/util/util_date.c
@@ -1,25 +1,15 @@
-/*$Id$*/
 #include <sys/types.h>
 #include <time.h>
 #if !defined(IPSC) && !defined(WIN32)
 #include <sys/time.h>
 #endif
 
-#if defined(CRAY)
-#define util_date_ UTIL_DATE
-#include <fortran.h>
-#define FATR
-#endif
 #if defined(WIN32) &&!defined(__MINGW32__)
 #define util_date_ UTIL_DATE
 #include "typesf2c.h"
 #endif
 
-#if defined(USE_FCD)
-int string_to_fortchar(_fcd, int, const char *);
-#else
 int string_to_fortchar(char *, int, const char *);
-#endif
 
 /*
   Routine to return to FORTRAN the current date in 
@@ -30,14 +20,8 @@ int string_to_fortchar(char *, int, const char *);
 */
 
 
-#if defined(USE_FCD)
-void FATR util_date_(_fcd date)
-{
-  int  nlen = _fcdlen(date);
-#else
 void util_date_(char *date, int nlen)
 {
-#endif
   time_t t = time((time_t *) 0);
   char *tmp = ctime(&t);
   

From 9cecd5f983daa7b3e05fc026fa6003917aedaf1b Mon Sep 17 00:00:00 2001
From: Jeff Hammond <jeff.science@gmail.com>
Date: Mon, 7 Mar 2022 11:29:18 +0200
Subject: [PATCH 253/407] remove USE_FCD

---
 src/util/ga_accback.c  | 14 ++++-----
 src/util/md5/md5wrap.c | 64 ++++--------------------------------------
 2 files changed, 10 insertions(+), 68 deletions(-)

diff --git a/src/util/ga_accback.c b/src/util/ga_accback.c
index 134b473cca..07ba7a2a4f 100644
--- a/src/util/ga_accback.c
+++ b/src/util/ga_accback.c
@@ -1,13 +1,9 @@
-#if (defined(CRAY) || defined(ARDENT) || defined(WIN32)) && !defined(__MINGW32__)
+#if (defined(ARDENT) || defined(WIN32)) && !defined(__MINGW32__)
 #   define ga_access_callback_release_ GA_ACCESS_CALLBACK_RELEASE 
 #endif
 
 #include "ga.h"
 #include "macdecls.h"
-#if defined(CRAY)
-#define FATR
-#include <fortran.h> /* Required for Fortran-C string interface on Crays */
-#endif /* CRAY */
 #ifdef WIN32
 #include "typesf2c.h"
 #endif
@@ -44,9 +40,9 @@
 			     
 /*\ PROVIDE ACCESS TO A PATCH OF A GLOBAL ARRAY WITH CALLBACK AND RELEASE
 \*/
-void FATR ga_access_callback_release_(g_a, ilo, ihi, jlo, jhi, 
-				     callback, 
-				     arg1, arg2, arg3, arg4, arg5, arg6, arg7)
+void ga_access_callback_release_(g_a, ilo, ihi, jlo, jhi, 
+				 callback, 
+				 arg1, arg2, arg3, arg4, arg5, arg6, arg7)
      Integer *g_a, *ilo, *ihi, *jlo, *jhi;
      Integer (*callback)(Integer *,Integer *,Integer *,Integer *,Integer *,
 			 void *, Integer*, 
@@ -79,7 +75,7 @@ void FATR ga_access_callback_release_(g_a, ilo, ihi, jlo, jhi,
   }
 } 
 
-void FATR nga_access_callback_release_(g_a, ilo, ihi,
+void nga_access_callback_release_(g_a, ilo, ihi,
 				     callback, 
 				     arg1, arg2, arg3, arg4, arg5, arg6, arg7)
      Integer *g_a, ilo[], ihi[];
diff --git a/src/util/md5/md5wrap.c b/src/util/md5/md5wrap.c
index 4c8c39f138..5882f8842f 100644
--- a/src/util/md5/md5wrap.c
+++ b/src/util/md5/md5wrap.c
@@ -2,22 +2,15 @@
 #include <stdlib.h>
 #include "mdglobal.h"
 #include "md5.h"
-#if defined(CRAY)
-#include <fortran.h>
-#endif
 #include "typesf2c.h"
 
 /*
  $Id$
  */
 
-#if defined(USE_FCD)
-extern int string_to_fortchar(_fcd f, int flen, char *buf);
-#else
 extern int string_to_fortchar(char *f, int flen, char *buf);
-#endif
 
-#if (defined(CRAY) || defined(WIN32)) && !defined(__MINGW32__)
+#if (defined(WIN32)) && !defined(__MINGW32__)
 #define checksum_simple_ CHECKSUM_SIMPLE
 #define checksum_init_   CHECKSUM_INIT
 #define checksum_update_ CHECKSUM_UPDATE
@@ -169,17 +162,10 @@ requires a special interface for Fortran.
 \param len [Input] The number of characters in the string
 */
 
-#if defined(USE_FCD)
-void FATR checksum_char_update_(_fcd f)
-{
-    checksum_update(_fcdlen(f), _fcdtocp(f));
-}
-#else
 void FATR checksum_char_update_(const char *buf, int len)
 {
     checksum_update(len, buf);
 }
-#endif
 
 /**
 \brief Fortran binding for `checksum_final`
@@ -189,14 +175,8 @@ void FATR checksum_char_update_(const char *buf, int len)
 
 */
 
-#if defined(USE_FCD)
-void FATR checksum_final_(_fcd f)
-{
-    int flen = _fcdlen(f);
-#else
 void FATR checksum_final_(char *f, int flen)
 {
-#endif
     char tmp[33];
     
     checksum_final(tmp);
@@ -218,21 +198,12 @@ Fortran compared to C. Hence a special function is needed for that data type.
 \param f [Output] The checksum
 */
 
-#if defined(USE_FCD)
-void checksum_simple_(integer *len, const void *buf, _fcd f)
-{
-    checksum_init();
-    checksum_update((int) *len, buf);
-    checksum_final_(f);
-}
-#else
 void checksum_simple_(integer *len, const void *buf, char *f, int flen)
 {
     checksum_init();
     checksum_update((int) *len, buf);
     checksum_final_(f, flen);
 }
-#endif
 
 /**
 \brief The Fortran binding for `checksum_simple` for character strings
@@ -245,21 +216,12 @@ Fortran compared to C. Hence a special function is needed for that data type.
 \param f [Output] The checksum
 */
 
-#if defined(USE_FCD)
-void checksum_char_simple_(_fcd b, _fcd f)
-{
-    checksum_init();
-    checksum_char_update_(b);
-    checksum_final_(f);
-}
-#else
 void checksum_char_simple_(const char *buf, char *sum, int blen, int slen)
 {
     checksum_init();
     checksum_char_update_(buf, blen);
     checksum_final_(sum, slen);
 }
-#endif
 
 #ifdef MD5TEST    
 int cmain()
@@ -279,31 +241,15 @@ int cmain()
 
 /* Normally defined by NWChem */
 
-#if defined(USE_FCD)
-static int string_to_fortchar(_fcd f, int flen, char *buf)
-#else
 static int string_to_fortchar(char *f, int flen, char *buf)
-#endif
 {
   int len = (int) strlen(buf), i;
-#if defined(USE_FCD)
-  flen = _fcdlen(f);
-#endif
 
-  if (len > flen) 
-    return 0;			/* Won't fit */
+  if (len > flen) return 0; /* Won't fit */
+
+  for (i=0; i<len; i++) f[i] = buf[i];
+  for (i=len; i<flen; i++) f[i] = ' ';
 
-#if defined(USE_FCD)
-  for (i=0; i<len; i++)
-    _fcdtocp(f)[i] = buf[i];
-  for (i=len; i<flen; i++)
-    _fcdtocp(f)[i] = ' ';
-#else
-  for (i=0; i<len; i++)
-    f[i] = buf[i];
-  for (i=len; i<flen; i++)
-    f[i] = ' ';
-#endif
   return 1;
 }
 #endif

From 6ba1b709ff16a905aad62b307b3e8b0a9cf17524 Mon Sep 17 00:00:00 2001
From: Jeff Hammond <jeff.science@gmail.com>
Date: Mon, 7 Mar 2022 11:29:33 +0200
Subject: [PATCH 254/407] remove USE_FCD

---
 src/util/fortchar.c | 61 ++++++---------------------------------------
 1 file changed, 8 insertions(+), 53 deletions(-)

diff --git a/src/util/fortchar.c b/src/util/fortchar.c
index 0af6643ee9..8aa8480f04 100644
--- a/src/util/fortchar.c
+++ b/src/util/fortchar.c
@@ -1,6 +1,6 @@
 /*$Id$*/
 /* Name munging to handle the various conventions for Fortran-C interfacing */
-#if (defined(CRAY) || defined(ARDENT) || defined(WIN32)) && !defined(__MINGW32__)
+#if (defined(ARDENT) || defined(WIN32)) && !defined(__MINGW32__)
 #   define FCSND_  FCSND
 #   define FCRCV_  FCRCV
 #else
@@ -18,10 +18,6 @@
 
 #include <tcgmsg.h>
 #include <string.h>
-#if defined(CRAY)
-#define FATR
-#include <fortran.h> /* Required for Fortran-C string interface on Crays */
-#endif /* CRAY */
 #ifdef WIN32
 #include "typesf2c.h"
 #endif
@@ -35,30 +31,11 @@
  **/
 
 
-#if defined(USE_FCD)
-void FATR FCSND_(type, fcd, node, sync)
-     long *type;
-     _fcd fcd;
-     long *node;
-     long *sync;
-#else /* CRAY */
-void FCSND_(type, fstring, node, sync, flength)
-     long *type;
-     long *node;
-     long *sync;
-     char *fstring;
-     long flength; /* Length of fstring, implicitly passed by FORTRAN */
-#endif /* CRAY */
+void FCSND_(long *type, char *fstring, long *node, long *sync,
+            long flength) /* Length of fstring, implicitly passed by FORTRAN */
 {
     char cstring[FC_MAXLEN];
-    long fpos, clength, lenbuf=sizeof cstring;
-#if defined(USE_FCD)
-    char	*fstring;	/* FORTRAN string */
-    long	flength;	/* length of fstring */
-
-    fstring = _fcdtocp(fcd);
-    flength = _fcdlen(fcd);
-#endif /* CRAY */
+    long fpos, clength, lenbuf=sizeof(cstring);
 	    
     /* If the Fortran string is too long it is sent in chunks */
     fpos = 0;
@@ -84,34 +61,12 @@ void FCSND_(type, fstring, node, sync, flength)
     }
 }
 
-#if defined(USE_FCD)
-void FATR FCRCV_(type, fcd, flength, nodeselect, nodefrom, sync)
-     long *type;
-     _fcd fcd;
-     long *flength;
-     long *nodeselect;
-     long *nodefrom;
-     long *sync;
-#else /* CRAY */
-void FCRCV_(type, fstring, flength, nodeselect, nodefrom, sync, fsize)
-     long *type;
-     char *fstring;
-     long *flength;
-     long *nodeselect;
-     long *nodefrom;
-     long *sync;
-     long fsize; /* Length of fstring, implicitly passed by FORTRAN */
-#endif
+void FCRCV_( long *type, char *fstring, long *flength,
+             long *nodeselect, long *nodefrom, long *sync,
+             long fsize) /* Length of fstring, implicitly passed by FORTRAN */
 {
     char cstring[FC_MAXLEN];
-    long i, clength, lenbuf=sizeof cstring;
-#if defined(USE_FCD)
-    char	*fstring;	/* FORTRAN string */
-    long	fsize;	        /* length of fstring */
-
-    fstring = _fcdtocp(fcd);
-    fsize = _fcdlen(fcd);
-#endif /* CRAY */
+    long i, clength, lenbuf=sizeof(cstring);
 	    
     /* Collect the text, which may be broken into multiple messages */
     *flength = 0;

From 4f69fc38a16f7bf7966607d83410eb4c31115d66 Mon Sep 17 00:00:00 2001
From: Jeff Hammond <jeff.science@gmail.com>
Date: Mon, 7 Mar 2022 11:29:47 +0200
Subject: [PATCH 255/407] remove USE_FCD

---
 src/util/ecce_print.c | 102 ------------------------------------------
 1 file changed, 102 deletions(-)

diff --git a/src/util/ecce_print.c b/src/util/ecce_print.c
index 8d89761c41..212a6235c4 100644
--- a/src/util/ecce_print.c
+++ b/src/util/ecce_print.c
@@ -1,14 +1,6 @@
-/*
- $Id$
- */
-
 #include <stdio.h>
 #include <string.h>
 #include <math.h>
-#if defined(CRAY)
-#define FATR
-#include <fortran.h>
-#endif
 #include "typesf2c.h"
 #include "ecce_print.h"
 #include "macommon.h"
@@ -347,31 +339,8 @@ static int fortchar_to_string(const char *f, int flen, char *buf,
   return 1;
 }
 
-#if defined(USE_FCD)
-#define ecce_print_file_open_    ECCE_PRINT_FILE_OPEN
-#define ecce_print_file_close_   ECCE_PRINT_FILE_CLOSE
-#define ecce_print_control_      ECCE_PRINT_CONTROL
-#define ecce_print1_             ECCE_PRINT1
-#define ecce_print2_             ECCE_PRINT2
-#define ecce_print2_dbl_tol_     ECCE_PRINT2_DBL_TOL
-#define ecce_print1_char_        ECCE_PRINT1_CHAR
-#define ecce_print_module_entry_ ECCE_PRINT_MODULE_ENTRY
-#define ecce_print_module_exit_  ECCE_PRINT_MODULE_EXIT
-#define ecce_print_echo_input_   ECCE_PRINT_ECHO_INPUT
-#define ecce_print_echo_string_  ECCE_PRINT_ECHO_STRING
-#define ecce_print_version_      ECCE_PRINT_VERSION
-#define is_ecce_print_on_        IS_ECCE_PRINT_ON
-#endif
-
-#if defined(USE_FCD)
-void FATR ecce_print_file_open_(_fcd f) 
-{
-    const char *filename = _fcdtocp(f);
-    int flen = _fcdlen(f);
-#else
 void FATR ecce_print_file_open_(const char *filename, int flen)
 {
-#endif
     char buf[1024];
 
     if (!fortchar_to_string(filename, flen, buf, sizeof(buf))) {
@@ -388,15 +357,8 @@ void FATR ecce_print_file_close_(void)
     ecce_print_file_close();
 }
 
-#if defined(USE_FCD)
-void FATR ecce_print_echo_input_(_fcd f) 
-{
-    const char *filename = _fcdtocp(f);
-    int flen = _fcdlen(f);
-#else
 void FATR ecce_print_echo_input_(const char *filename, int flen)
 {
-#endif
     char buf[1024];
 
     if (!fortchar_to_string(filename, flen, buf, sizeof(buf))) {
@@ -415,18 +377,10 @@ void FATR ecce_print_control_(Integer *pnew, Integer *pold)
     *pold = (Integer) old;
 }
 
-#if defined(USE_FCD)
-void FATR ecce_print2_(_fcd f, Integer *ma_type, 
-		  const void *data, Integer *ld1, Integer *dim1, Integer *dim2)
-{
-    const char *key = _fcdtocp(f);
-    int keylen = _fcdlen(f);
-#else
 void FATR ecce_print2_(const char *key, Integer *ma_type, 
 		  const void *data, Integer *ld1, Integer *dim1, Integer *dim2,
 		  int keylen)
 {
-#endif
     char buf[1024];
 
     if (!fortchar_to_string(key, keylen, buf, sizeof(buf))) {
@@ -439,21 +393,11 @@ void FATR ecce_print2_(const char *key, Integer *ma_type,
 		(int) *dim2);
 }
 
-#if defined(USE_FCD)
-void FATR ecce_print2_dbl_tol_(_fcd f, 
-			 const double *data, Integer *ld1, 
-			 Integer *dim1, Integer *dim2,
-			 const double *tol)
-{
-    const char *key = _fcdtocp(f);
-    int keylen = _fcdlen(f);
-#else
 void FATR ecce_print2_dbl_tol_(const char *key, 
 			 const double *data, 
 			 Integer *ld1, Integer *dim1, Integer *dim2,
 			 const double *tol, int keylen)
 {
-#endif
     char buf[1024];
 
     if (!fortchar_to_string(key, keylen, buf, sizeof(buf))) {
@@ -466,16 +410,9 @@ void FATR ecce_print2_dbl_tol_(const char *key,
 		(int) *dim2, *tol);
 }
 
-#if defined(USE_FCD)
-void FATR ecce_print1_( _fcd f, Integer *ma_type, const void *data, Integer *dim1)
-{
-    const char *key = _fcdtocp(f);
-    int keylen = _fcdlen(f);
-#else
 void FATR ecce_print1_(const char *key, Integer *ma_type, 
 		  const void *data, Integer *dim1, int keylen)
 {
-#endif
     char buf[1024];
     if (!ecce_print_enabled) return;
     if (!fortchar_to_string(key, keylen, buf, sizeof(buf))) {
@@ -487,15 +424,8 @@ void FATR ecce_print1_(const char *key, Integer *ma_type,
     ecce_print1(buf, (int) *ma_type, data, (int) *dim1);
 }
 
-#if defined(USE_FCD)
-void FATR ecce_print_module_entry_(_fcd f) 
-{
-    const char *module = _fcdtocp(f);
-    int modlen = _fcdlen(f);
-#else
 void FATR ecce_print_module_entry_(const char *module, int modlen) 
 {
-#endif
     char buf[1024];
     if (!ecce_print_enabled) return;
     if (!fortchar_to_string(module, modlen, buf, sizeof(buf))) {
@@ -507,18 +437,9 @@ void FATR ecce_print_module_entry_(const char *module, int modlen)
     ecce_print_module_entry(buf);
 }
 
-#if defined(USE_FCD)
-void FATR ecce_print_module_exit_(_fcd f, _fcd g) 
-{
-    const char *module = _fcdtocp(f);
-    int modlen = _fcdlen(f);
-    const char *status = _fcdtocp(g);
-    int statlen = _fcdlen(g);
-#else
 void FATR ecce_print_module_exit_(const char *module, const char *status,
 			     int modlen, int statlen) 
 {
-#endif
     char buf[1024], buf1[1024];
     if (!ecce_print_enabled) return;
     if (!fortchar_to_string(module, modlen, buf, sizeof(buf))) {
@@ -536,18 +457,9 @@ void FATR ecce_print_module_exit_(const char *module, const char *status,
     ecce_print_module_exit(buf, buf1);
 }
 
-#if defined(USE_FCD)
-void FATR ecce_print1_char_( _fcd f, _fcd g, Integer *dim1)
-{
-    const char *key = _fcdtocp(f);
-    const char *data = _fcdtocp(g);
-    int keylen = _fcdlen(f);
-    int dlen = _fcdlen(g);
-#else
 void FATR ecce_print1_char_(const char *key, const char *data, Integer *dim1, 
 		       int keylen, int dlen)
 {
-#endif
     char buf[1024], buf1[1024];
     int i;
     if (!ecce_print_enabled) return;
@@ -570,15 +482,8 @@ void FATR ecce_print1_char_(const char *key, const char *data, Integer *dim1,
     fflush(ecce_file);
 }
 
-#if  defined(USE_FCD)
-void FATR ecce_print_echo_string_(_fcd f) 
-{
-    const char *filename = _fcdtocp(f);
-    int flen = _fcdlen(f);
-#else
 void FATR ecce_print_echo_string_(const char *filename, int flen)
 {
-#endif
     char buf[1024];
 
     if (!fortchar_to_string(filename, flen, buf, sizeof(buf))) {
@@ -590,15 +495,8 @@ void FATR ecce_print_echo_string_(const char *filename, int flen)
     ecce_print_echo_string(buf);
 }
 
-#if defined(USE_FCD)
-void FATR ecce_print_version_(_fcd f) 
-{
-    const char *filename = _fcdtocp(f);
-    int flen = _fcdlen(f);
-#else
 void FATR ecce_print_version_(const char *filename, int flen)
 {
-#endif
     char buf[1024];
 
     if (!fortchar_to_string(filename, flen, buf, sizeof(buf))) {

From 2c2da74287434f99ca5463d531414de91ba7676b Mon Sep 17 00:00:00 2001
From: Jeff Hammond <jeff.science@gmail.com>
Date: Mon, 7 Mar 2022 11:54:19 +0200
Subject: [PATCH 256/407] remove USE_FCD junk

Signed-off-by: Jeff Hammond <jeff.science@gmail.com>
---
 src/nwpw/nwpwlib/io/ascii_io.c                | 34 +------
 src/nwpw/nwpwlib/io/compressed_io.c           | 62 ++----------
 src/nwpw/nwpwlib/ion/shake/pspw_molecule.c    | 19 +---
 .../nwpwlib/pseudopotential/carter_parse.c    | 63 +++---------
 src/nwpw/nwpwlib/pseudopotential/cpi_parse.c  | 67 +++----------
 src/nwpw/nwpwlib/pseudopotential/hgh_parse.c  | 59 +++--------
 .../paw_atom/paw_atom_driver.c                | 66 +++----------
 src/nwpw/nwpwlib/pseudopotential/pspsolve.c   | 63 +++---------
 src/nwpw/nwpwlib/pseudopotential/qmmm_parse.c | 75 ++++----------
 src/nwpw/nwpwlib/pseudopotential/rpspsolve.c  | 61 +++---------
 .../nwpwlib/pseudopotential/teter_parse.c     | 69 +++----------
 src/nwpw/nwpwlib/utilities/nwpw_emachine.c    | 98 ++++---------------
 src/nwpw/nwpwlib/utilities/nwpw_talker.c      | 77 +++------------
 13 files changed, 165 insertions(+), 648 deletions(-)

diff --git a/src/nwpw/nwpwlib/io/ascii_io.c b/src/nwpw/nwpwlib/io/ascii_io.c
index 68b46d0ddd..06e5a21752 100644
--- a/src/nwpw/nwpwlib/io/ascii_io.c
+++ b/src/nwpw/nwpwlib/io/ascii_io.c
@@ -58,34 +58,16 @@ static FILE* fd[MAX_UNIT];	/* the file descriptor of the pipe */
 *************************************************************************
 */
 
-void FATR ascii_cwrite_
-#if defined(USE_FCD)
-(const Integer *unit, _fcd fcd_c, const Integer *n)
+void FATR ascii_cwrite_(const Integer *unit, char *c, const Integer *n)
 {
-   const char *c = _fcdtocp(fcd_c);
-
-#else
-(const Integer *unit, char *c, const Integer *n)
-{
-#endif
-
    int j; 
    for (j=0; j<(*n); ++j)
       (void) fprintf(fd[*unit],"%c ",c[j]);
    (void) fprintf(fd[*unit],"\n");
 }
 
-void FATR ascii_cread_
-#if defined(USE_FCD)
-(const Integer *unit, _fcd fcd_c, const Integer *n)
+void FATR ascii_cread_(const Integer *unit, char *c, const Integer *n)
 {
-    char *c = _fcdtocp(fcd_c);
-
-#else
-(const Integer *unit, char *c, const Integer *n)
-{
-#endif
-
    int j; 
    for (j=0; j<(*n); ++j)
       (void) fscanf(fd[*unit],"%c ",&c[j]);
@@ -151,18 +133,8 @@ void FATR ascii_ishift_fileptr_(const Integer *unit, const Integer *n)
 
 #define FUDGE_FACTOR (8)
 
-void FATR ascii_openfile_
-#if defined(USE_FCD)
-(const Integer *unit, _fcd fcd_filename, Integer *n1, _fcd fcd_mode, Integer *n2)
+void FATR ascii_openfile_(const  Integer *unit, char *filename, Integer *n1, char *mode, Integer *n2)
 {
-   const char *filename = _fcdtocp(fcd_filename);
-   const char *mode = _fcdtocp(fcd_mode);
-
-#else
-(const  Integer *unit, char *filename, Integer *n1, char *mode,    Integer *n2)
-{
-#endif
-
    char *file = (char *) malloc(*n1+1);
 
    (void) strncpy(file, filename, *n1);
diff --git a/src/nwpw/nwpwlib/io/compressed_io.c b/src/nwpw/nwpwlib/io/compressed_io.c
index a4279c98df..79f5f294ca 100644
--- a/src/nwpw/nwpwlib/io/compressed_io.c
+++ b/src/nwpw/nwpwlib/io/compressed_io.c
@@ -32,12 +32,7 @@
 #include <string.h>
 #include "typesf2c.h"
 
-#if defined(CRAY) || defined(CRAY_T3D) 
-#include <fortran.h>
-#define USE_FCD
-#endif
-
-#if (defined(CRAY) || defined(WIN32)) && !defined(__MINGW32__)
+#if (defined(WIN32)) && !defined(__MINGW32__)
 #define cwrite_ CWRITE
 #define cread_  CREAD
 #define iwrite_ IWRITE
@@ -68,21 +63,8 @@ static int ascii[MAX_UNIT];
 *************************************************************************
 */
 
-void FATR cwrite_
-#if defined(USE_FCD)
-(const Integer *unit, 
-                   _fcd fcd_c,
-             const Integer *n)
+void FATR cwrite_(const Integer *unit, char *c, const Integer *n)
 {
-   const char *c = _fcdtocp(fcd_c);
-
-#else
-(const Integer *unit, 
-                                char *c,
-                          const Integer *n)
-{
-#endif
-
    if (ascii[*unit])
    {
       int j;
@@ -90,25 +72,13 @@ void FATR cwrite_
          (void) fprintf(fd[*unit],"%c ",c[j]);
       (void) fprintf(fd[*unit],"\n");
    }
-   else
+   else {
       (void) fwrite(c, sizeof(char), *n, fd[*unit]);
+   }
 }
 
-void FATR cread_
-#if defined(USE_FCD)
-(const Integer *unit, 
-                  _fcd fcd_c,
-            const Integer *n)
+void FATR cread_ (const Integer *unit, char *c, const Integer *n)
 {
-    char *c = _fcdtocp(fcd_c);
-
-#else
-(const Integer *unit, 
-                     char *c, 
-            const Integer *n)
-{
-#endif
-
    if (ascii[*unit])
    {
       int j;
@@ -205,25 +175,11 @@ void FATR flush_fileptr_(const Integer *unit)
 
 #define FUDGE_FACTOR (8)
 
-void FATR openfile_
-#if defined(USE_FCD)
-(const Integer *unit, 
-                      _fcd fcd_filename,
-                      Integer *n1,
-       		      _fcd fcd_mode,
-		      Integer *n2)
+void FATR openfile_(const  Integer *unit, 
+                    char *filename, Integer *n1,
+       		    char *mode,    
+		    Integer *n2)
 {
-   const char *filename = _fcdtocp(fcd_filename);
-   const char *mode = _fcdtocp(fcd_mode);
-
-#else
-(const  Integer *unit, 
-                      char *filename, Integer *n1,
-       		      char *mode,    
-		      Integer *n2)
-{
-#endif
-
    char *file = (char *) malloc(*n1+1);
    char *rc, *wc;
 
diff --git a/src/nwpw/nwpwlib/ion/shake/pspw_molecule.c b/src/nwpw/nwpwlib/ion/shake/pspw_molecule.c
index 07fa6c7d55..e8c966a3eb 100644
--- a/src/nwpw/nwpwlib/ion/shake/pspw_molecule.c
+++ b/src/nwpw/nwpwlib/ion/shake/pspw_molecule.c
@@ -12,12 +12,7 @@
 #include        "pspw_bond.h"
 #include	"pspw_molecule.h"
 
-#if defined(CRAY) || defined(CRAY_T3D)
-#include <fortran.h>
-#define USE_FCD
-#endif
-
-#if (defined(CRAY) || defined(WIN32)) && !defined(__MINGW32__)
+#if (defined(WIN32)) && !defined(__MINGW32__)
 #define pspw_molecule_read_ PSPW_MOLECULE_READ
 #define pspw_molecule_data_ PSPW_MOLECULE_DATA
 #define pspw_molecule_end_ 	PSPW_MOLECULE_END
@@ -250,18 +245,8 @@ void FATR pspw_molecule_end_()
  *				*
  ********************************/
 
-void FATR pspw_molecule_read_
-#if defined(USE_FCD)
-( _fcd fcd_filename, Integer *n1)
+void FATR pspw_molecule_read_(char *filename, Integer *n1)
 {
- const char *filename = _fcdtocp(fcd_filename);
-			  
-#else
-(char *filename, Integer *n1)
-{
-#endif
-
-
    FILE *fp;
    int value;
    int j,m,msize;
diff --git a/src/nwpw/nwpwlib/pseudopotential/carter_parse.c b/src/nwpw/nwpwlib/pseudopotential/carter_parse.c
index 8df2e243ec..b50808508d 100644
--- a/src/nwpw/nwpwlib/pseudopotential/carter_parse.c
+++ b/src/nwpw/nwpwlib/pseudopotential/carter_parse.c
@@ -10,58 +10,25 @@
 #include "get_word.h"
 
 
-#if defined(CRAY) || defined(CRAY_T3D)
-#include <fortran.h>
-#define USE_FCD
-#endif
-
-#if (defined(CRAY) || defined(WIN32)) && !defined(__MINGW32__)
+#if (defined(WIN32)) && !defined(__MINGW32__)
 #define carter_parse_ CARTER_PARSE
 #endif
 
-void FATR carter_parse_
-#if defined(USE_FCD)
-(Integer *debug_ptr,
- Integer *lmax_ptr,
- Integer *locp_ptr,
- double  *rlocal_ptr,
- const _fcd fcd_sdir_name,
- Integer *n9,
- const _fcd fcd_dir_name,
- Integer *n0,
- const _fcd fcd_in_filename,
- Integer *n1,
- const _fcd fcd_out_filename,
- Integer *n2,
- const _fcd fcd_atom,
- Integer *n3)
+void FATR carter_parse_(Integer	*debug_ptr,
+                        Integer	*lmax_ptr,
+                        Integer	*locp_ptr,
+                        double 	*rlocal_ptr,
+                        char	sdir_name[],
+                        Integer	*n9,
+                        char	dir_name[],
+                        Integer	*n0,
+                        char	in_filename[],
+                        Integer	*n1,
+                        char	out_filename[],
+                        Integer	*n2,
+                        char	atom[],
+                        Integer	*n3)
 {
-    char *sdir_name    = _fcdtocp(fcd_sdir_name);
-    char *dir_name     = _fcdtocp(fcd_dir_name);
-    char *in_filename  = _fcdtocp(fcd_in_filename);
-    char *out_filename = _fcdtocp(fcd_out_filename);
-    char *atom         = _fcdtocp(fcd_atom);
-
-#else
-(debug_ptr,lmax_ptr,locp_ptr,rlocal_ptr,
- sdir_name,n9,dir_name,n0,in_filename,n1,out_filename,n2,atom,n3)
-Integer	*debug_ptr;
-Integer	*lmax_ptr;
-Integer	*locp_ptr;
-double 	*rlocal_ptr;
-char	sdir_name[];
-Integer	*n9;
-char	dir_name[];
-Integer	*n0;
-char	in_filename[];
-Integer	*n1;
-char	out_filename[];
-Integer	*n2;
-char	atom[];
-Integer	*n3;
-{
-
-#endif
 
     int      debug;
     int      lmax_out,locp_out;
diff --git a/src/nwpw/nwpwlib/pseudopotential/cpi_parse.c b/src/nwpw/nwpwlib/pseudopotential/cpi_parse.c
index a66abbf6fd..2208e978c7 100644
--- a/src/nwpw/nwpwlib/pseudopotential/cpi_parse.c
+++ b/src/nwpw/nwpwlib/pseudopotential/cpi_parse.c
@@ -1,7 +1,3 @@
-/*
- $Id$
-*/
-
 #include <math.h>
 #include <stdlib.h>
 #include <stdio.h>
@@ -13,58 +9,25 @@ extern double cpi_Splint();
 extern void   cpi_Spline();
 
 
-#if defined(CRAY) || defined(CRAY_T3D)
-#include <fortran.h>
-#define USE_FCD
-#endif
-
-#if (defined(CRAY) || defined(WIN32)) && !defined(__MINGW32__)
+#if (defined(WIN32)) && !defined(__MINGW32__)
 #define cpi_parse_ CPI_PARSE
 #endif
 
-void FATR cpi_parse_
-#if defined(USE_FCD)
-(Integer *debug_ptr,
- Integer *lmax_ptr,
- Integer *locp_ptr,
- double  *rlocal_ptr,
- const _fcd fcd_sdir_name,
- Integer *n9,
- const _fcd fcd_dir_name,
- Integer *n0,
- const _fcd fcd_in_filename,
- Integer *n1,
- const _fcd fcd_out_filename,
- Integer *n2,
- const _fcd fcd_atom,
- Integer *n3)
+void FATR cpi_parse_(Integer	*debug_ptr,
+                     Integer	*lmax_ptr,
+                     Integer	*locp_ptr,
+                     double 	*rlocal_ptr,
+                     char	sdir_name[],
+                     Integer	*n9,
+                     char	dir_name[],
+                     Integer	*n0,
+                     char	in_filename[],
+                     Integer	*n1,
+                     char	out_filename[],
+                     Integer	*n2,
+                     char	atom[],
+                     Integer	*n3)
 {
-    char *sdir_name    = _fcdtocp(fcd_sdir_name);
-    char *dir_name     = _fcdtocp(fcd_dir_name);
-    char *in_filename  = _fcdtocp(fcd_in_filename);
-    char *out_filename = _fcdtocp(fcd_out_filename);
-    char *atom         = _fcdtocp(fcd_atom);
-
-#else
-(debug_ptr,lmax_ptr,locp_ptr,rlocal_ptr,
- sdir_name,n9,dir_name,n0,in_filename,n1,out_filename,n2,atom,n3)
-Integer	*debug_ptr;
-Integer	*lmax_ptr;
-Integer	*locp_ptr;
-double 	*rlocal_ptr;
-char	sdir_name[];
-Integer	*n9;
-char	dir_name[];
-Integer	*n0;
-char	in_filename[];
-Integer	*n1;
-char	out_filename[];
-Integer	*n2;
-char	atom[];
-Integer	*n3;
-{
-
-#endif
 
     int      debug;
     int      lmax_out,locp_out;
diff --git a/src/nwpw/nwpwlib/pseudopotential/hgh_parse.c b/src/nwpw/nwpwlib/pseudopotential/hgh_parse.c
index bf5b519244..59821dccdd 100644
--- a/src/nwpw/nwpwlib/pseudopotential/hgh_parse.c
+++ b/src/nwpw/nwpwlib/pseudopotential/hgh_parse.c
@@ -1,61 +1,26 @@
-/*
- $Id$
-*/
-
 #include <stdlib.h>
 #include <stdio.h>
 #include <string.h>
 #include "typesf2c.h"
 #include "get_word.h"
 
-#if defined(CRAY) || defined(CRAY_T3D)
-#include <fortran.h>
-#define USE_FCD
-#endif
-
 #if (defined(CRAY) || defined(WIN32)) && !defined(__MINGW32__)
 #define hgh_parse_ HGH_PARSE
 #endif
 
-void FATR hgh_parse_
-#if defined(USE_FCD)
-(Integer *debug_ptr,
- Integer *lmax_ptr,
- Integer *locp_ptr,
- double  *rlocal_ptr,
- const _fcd fcd_sdir_name,
- Integer *n9,
- const _fcd fcd_dir_name,
- Integer *n0,
- const _fcd fcd_in_filename,
- Integer *n1,
- const _fcd fcd_out_filename,
- Integer *n2)
+void FATR hgh_parse_ (Integer	*debug_ptr,
+                      Integer	*lmax_ptr,
+                      Integer	*locp_ptr,
+                      double 	*rlocal_ptr,
+                      char	sdir_name[],
+                      Integer	*n9,
+                      char	dir_name[]
+                      Integer	*n0,
+                      char	in_filename[]
+                      Integer	*n1,
+                      char	out_filename[],
+                      Integer	*n2)
 {
-    char *sdir_name    = _fcdtocp(fcd_sdir_name);
-    char *dir_name     = _fcdtocp(fcd_dir_name);
-    char *in_filename  = _fcdtocp(fcd_in_filename);
-    char *out_filename = _fcdtocp(fcd_out_filename);
-
-#else
-(debug_ptr,lmax_ptr,locp_ptr,rlocal_ptr,
- sdir_name,n9,dir_name,n0,in_filename,n1,out_filename,n2)
-Integer	*debug_ptr;
-Integer	*lmax_ptr;
-Integer	*locp_ptr;
-double 	*rlocal_ptr;
-char	sdir_name[];
-Integer	*n9;
-char	dir_name[];
-Integer	*n0;
-char	in_filename[];
-Integer	*n1;
-char	out_filename[];
-Integer	*n2;
-{
-
-#endif
-
     int      debug,done;
     int      lmax_out,locp_out;
     double   rlocal_out;
diff --git a/src/nwpw/nwpwlib/pseudopotential/paw_atom/paw_atom_driver.c b/src/nwpw/nwpwlib/pseudopotential/paw_atom/paw_atom_driver.c
index d67d62199b..0c59b6d113 100644
--- a/src/nwpw/nwpwlib/pseudopotential/paw_atom/paw_atom_driver.c
+++ b/src/nwpw/nwpwlib/pseudopotential/paw_atom/paw_atom_driver.c
@@ -1,7 +1,3 @@
-/*
- $Id$
-*/
-
 #include <math.h>
 #include <stdlib.h>
 #include <stdio.h>
@@ -16,59 +12,25 @@
 #include "paw_scattering.h"
 #include "paw_loggrid.h"
 
-#if defined(CRAY) || defined(CRAY_T3D)
-#include <fortran.h>
-#define USE_FCD
-#endif
-
 #if (defined(CRAY) || defined(WIN32)) && !defined(__MINGW32__)
 #define teter_parse_ PAW_ATOM_DRIVER
 #endif
 
-void FATR paw_atom_driver_
-#if defined(USE_FCD)
-(Integer *debug_ptr,
- Integer *lmax_ptr,
- Integer *locp_ptr,
- double  *rlocal_ptr,
- const _fcd fcd_sdir_name,
- Integer *n9,
- const _fcd fcd_dir_name,
- Integer *n0,
- const _fcd fcd_in_filename,
- Integer *n1,
- const _fcd fcd_out_filename,
- Integer *n2,
- const _fcd fcd_atom,
- Integer *n3)
+void FATR paw_atom_driver_(Integer *debug_ptr,
+                           Integer *lmax_ptr,
+                           Integer *locp_ptr,
+                           double  *rlocal_ptr,
+                           char    sdir_name[],
+                           Integer *n9,
+                           char    dir_name[],
+                           Integer *n0,
+                           char    in_filename[],
+                           Integer *n1,
+                           char    out_filename[],
+                           Integer *n2,
+                           char    atom[],
+                           Integer *n3)
 {
-    char *sdir_name    = _fcdtocp(fcd_sdir_name);
-    char *dir_name     = _fcdtocp(fcd_dir_name);
-    char *in_filename  = _fcdtocp(fcd_in_filename);
-    char *out_filename = _fcdtocp(fcd_out_filename);
-    char *atom         = _fcdtocp(fcd_atom);
-
-#else
-(debug_ptr,lmax_ptr,locp_ptr,rlocal_ptr,
- sdir_name,n9,dir_name,n0,in_filename,n1,out_filename,n2,atom,n3)
-Integer *debug_ptr;
-Integer *lmax_ptr;
-Integer *locp_ptr;
-double  *rlocal_ptr;
-char    sdir_name[];
-Integer *n9;
-char    dir_name[];
-Integer *n0;
-char    in_filename[];
-Integer *n1;
-char    out_filename[];
-Integer *n2;
-char    atom[];
-Integer *n3;
-{
-
-#endif
-
     int      debug;
     int      lmax_out,locp_out;
     double   rlocal_out;
diff --git a/src/nwpw/nwpwlib/pseudopotential/pspsolve.c b/src/nwpw/nwpwlib/pseudopotential/pspsolve.c
index 5c40b746f8..9af9932030 100644
--- a/src/nwpw/nwpwlib/pseudopotential/pspsolve.c
+++ b/src/nwpw/nwpwlib/pseudopotential/pspsolve.c
@@ -1,6 +1,3 @@
-/*
- $Id$
-*/
 #include <stdlib.h>
 #include <stdio.h>
 #include <string.h>
@@ -18,57 +15,25 @@
  **/
 #include "rpspsolve.c"
 
-#if defined(CRAY) || defined(CRAY_T3D)
-#include <fortran.h>
-#define USE_FCD
-#endif
-
 #if (defined(CRAY) || defined(WIN32)) && !defined(__MINGW32__)
 #define pspsolve_ PSPSOLVE
 #endif
 
-void FATR pspsolve_
-#if defined(USE_FCD)
- 
-  (Integer * print_ptr,
-   Integer * debug_ptr,
-   Integer * lmax_ptr,
-   Integer * locp_ptr,
-   double *rlocal_ptr,
-   Integer * efg_ptr,
-   const _fcd fcd_sdir_name,
-   Integer * n9,
-   const _fcd fcd_dir_name,
-   Integer * n0,
-   const _fcd fcd_in_filename,
-   Integer * n1, const _fcd fcd_out_filename, Integer * n2)
+void FATR pspsolve_(Integer *print_ptr,
+                    Integer *debug_ptr,
+                    Integer *lmax_ptr,
+                    Integer *locp_ptr,
+                    double *rlocal_ptr,
+                    Integer *efg_ptr,
+                    char sdir_name[],
+                    Integer *n9,
+                    char dir_name[],
+                    Integer *n0,
+                    char in_filename[],
+                    Integer *n1,
+                    char out_filename[],
+                    Integer *n2)
 {
-  char *sdir_name = _fcdtocp (fcd_sdir_name);
-  char *dir_name = _fcdtocp (fcd_dir_name);
-  char *in_filename = _fcdtocp (fcd_in_filename);
-  char *out_filename = _fcdtocp (fcd_out_filename);
-
-#else
- 
-  (print_ptr, debug_ptr, lmax_ptr, locp_ptr, rlocal_ptr,efg_ptr,
-   sdir_name, n9, dir_name, n0, in_filename, n1, out_filename, n2)
-     Integer *print_ptr;
-     Integer *debug_ptr;
-     Integer *lmax_ptr;
-     Integer *locp_ptr;
-     double *rlocal_ptr;
-     Integer *efg_ptr;
-     char sdir_name[];
-     Integer *n9;
-     char dir_name[];
-     Integer *n0;
-     char in_filename[];
-     Integer *n1;
-     char out_filename[];
-     Integer *n2;
-{
-
-#endif
 
   int i, j, k, l, p, Nlinear, Nvalence,Ncore,istate,mch,kb_extra;
   int debug, print;
diff --git a/src/nwpw/nwpwlib/pseudopotential/qmmm_parse.c b/src/nwpw/nwpwlib/pseudopotential/qmmm_parse.c
index 6561e90a43..e53d17c4a9 100644
--- a/src/nwpw/nwpwlib/pseudopotential/qmmm_parse.c
+++ b/src/nwpw/nwpwlib/pseudopotential/qmmm_parse.c
@@ -1,7 +1,3 @@
-/*
- $Id$
-*/
-
 #include <math.h>
 #include <stdlib.h>
 #include <stdio.h>
@@ -10,65 +6,30 @@
 #include "get_word.h"
 
 
-
-#if defined(CRAY) || defined(CRAY_T3D)
-#include <fortran.h>
-#define USE_FCD
-#endif
-
 #if (defined(CRAY) || defined(WIN32)) && !defined(__MINGW32__)
 #define qmmm_parse_ QMMM_PARSE
 #endif
 
-void FATR qmmm_parse_
-#if defined(USE_FCD)
-(Integer *debug_ptr,
- Integer *lmax_ptr,
- Integer *locp_ptr,
- double  *rlocal_ptr,
- const _fcd fcd_sdir_name,
- Integer *n9,
- const _fcd fcd_dir_name,
- Integer *n0,
- const _fcd fcd_in_filename,
- Integer *n1,
- const _fcd fcd_out_filename,
- Integer *n2,
- const _fcd fcd_atom,
- Integer *n3)
+void FATR qmmm_parse_(Integer	*debug_ptr,
+                      Integer	*lmax_ptr,
+                      Integer	*locp_ptr,
+                      double 	*rlocal_ptr,
+                      char	sdir_name[],
+                      Integer	*n9,
+                      char	dir_name[],
+                      Integer	*n0,
+                      char	in_filename[],
+                      Integer	*n1,
+                      char	out_filename[],
+                      Integer	*n2,
+                      char	atom[],
+                      Integer	*n3)
 {
-    char *sdir_name    = _fcdtocp(fcd_sdir_name);
-    char *dir_name     = _fcdtocp(fcd_dir_name);
-    char *in_filename  = _fcdtocp(fcd_in_filename);
-    char *out_filename = _fcdtocp(fcd_out_filename);
-    char *atom         = _fcdtocp(fcd_atom);
+    int      debug,
+    int      lmax_out,locp_out,
+    double   rlocal_out,
 
-#else
-(debug_ptr,lmax_ptr,locp_ptr,rlocal_ptr,
- sdir_name,n9,dir_name,n0,in_filename,n1,out_filename,n2,atom,n3)
-Integer	*debug_ptr;
-Integer	*lmax_ptr;
-Integer	*locp_ptr;
-double 	*rlocal_ptr;
-char	sdir_name[];
-Integer	*n9;
-char	dir_name[];
-Integer	*n0;
-char	in_filename[];
-Integer	*n1;
-char	out_filename[];
-Integer	*n2;
-char	atom[];
-Integer	*n3;
-{
-
-#endif
-
-    int      debug;
-    int      lmax_out,locp_out;
-    double   rlocal_out;
-
-    int      lmax;
+    int      lmax,
 
 
     double   Zion;      /* local psp parameters          */
diff --git a/src/nwpw/nwpwlib/pseudopotential/rpspsolve.c b/src/nwpw/nwpwlib/pseudopotential/rpspsolve.c
index cf8c282515..f2fe7795d5 100644
--- a/src/nwpw/nwpwlib/pseudopotential/rpspsolve.c
+++ b/src/nwpw/nwpwlib/pseudopotential/rpspsolve.c
@@ -1,7 +1,3 @@
-/*
- $Id$
-*/
-
 #include <stdlib.h>
 #include <stdio.h>
 #include <string.h>
@@ -14,53 +10,24 @@
 #include "rpsp.h"
 #include "debug.h"
 
-#if defined(CRAY) || defined(CRAY_T3D)
-#include <fortran.h>
-#define USE_FCD
-#endif
-
-#if (defined(CRAY) || defined(WIN32)) && !defined(__MINGW32__)
+#if (defined(WIN32)) && !defined(__MINGW32__)
 #define rpspsolve_ RPSPSOLVE
 #endif
 
-void FATR rpspsolve_
-#if defined(USE_FCD)
-  (Integer * print_ptr,
-   Integer * debug_ptr,
-   Integer * lmax_ptr,
-   Integer * locp_ptr,
-   double *rlocal_ptr,
-   const _fcd fcd_sdir_name,
-   Integer * n9,
-   const _fcd fcd_dir_name,
-   Integer * n0,
-   const _fcd fcd_in_filename,
-   Integer * n1, const _fcd fcd_out_filename, Integer * n2)
+void FATR rpspsolve_ (Integer *print_ptr,
+                      Integer *debug_ptr,
+                      Integer *lmax_ptr,
+                      Integer *locp_ptr,
+                      double *rlocal_ptr,
+                      char sdir_name[],
+                      Integer *n9,
+                      char dir_name[],
+                      Integer *n0,
+                      char in_filename[],
+                      Integer *n1,
+                      char out_filename[],
+                      Integer *n2)
 {
-  char *sdir_name = _fcdtocp (fcd_sdir_name);
-  char *dir_name = _fcdtocp (fcd_dir_name);
-  char *in_filename = _fcdtocp (fcd_in_filename);
-  char *out_filename = _fcdtocp (fcd_out_filename);
-#else
- 
-  (print_ptr, debug_ptr, lmax_ptr, locp_ptr, rlocal_ptr,
-   sdir_name, n9, dir_name, n0, in_filename, n1, out_filename, n2)
-     Integer *print_ptr;
-     Integer *debug_ptr;
-     Integer *lmax_ptr;
-     Integer *locp_ptr;
-     double *rlocal_ptr;
-     char sdir_name[];
-     Integer *n9;
-     char dir_name[];
-     Integer *n0;
-     char in_filename[];
-     Integer *n1;
-     char out_filename[];
-     Integer *n2;
-{
-#endif
-
   int i, j, k, l, p, Nlinear, Nvalence;
   int debug, print;
   double *rl, *rhol, **psil, **pspl;
diff --git a/src/nwpw/nwpwlib/pseudopotential/teter_parse.c b/src/nwpw/nwpwlib/pseudopotential/teter_parse.c
index 52bec5a193..a683e88858 100644
--- a/src/nwpw/nwpwlib/pseudopotential/teter_parse.c
+++ b/src/nwpw/nwpwlib/pseudopotential/teter_parse.c
@@ -1,7 +1,3 @@
-/*
- $Id$
-*/
-
 #include <math.h>
 #include <stdlib.h>
 #include <stdio.h>
@@ -13,60 +9,25 @@ extern double tetercc();
 extern double cpi_Splint();
 extern void   cpi_Spline();
 
-
-#if defined(CRAY) || defined(CRAY_T3D)
-#include <fortran.h>
-#define USE_FCD
-#endif
-
-#if (defined(CRAY) || defined(WIN32)) && !defined(__MINGW32__)
+#if (defined(WIN32)) && !defined(__MINGW32__)
 #define teter_parse_ TETER_PARSE
 #endif
 
-void FATR teter_parse_
-#if defined(USE_FCD)
-(Integer *debug_ptr,
- Integer *lmax_ptr,
- Integer *locp_ptr,
- double  *rlocal_ptr,
- const _fcd fcd_sdir_name,
- Integer *n9,
- const _fcd fcd_dir_name,
- Integer *n0,
- const _fcd fcd_in_filename,
- Integer *n1,
- const _fcd fcd_out_filename,
- Integer *n2,
- const _fcd fcd_atom,
- Integer *n3)
+void FATR teter_parse_ (Integer	*debug_ptr,
+                        Integer	*lmax_ptr,
+                        Integer	*locp_ptr,
+                        double 	*rlocal_ptr,
+                        char	sdir_name[],
+                        Integer	*n9,
+                        char	dir_name[],
+                        Integer	*n0,
+                        char	in_filename[],
+                        Integer	*n1,
+                        char	out_filename[],
+                        Integer	*n2,
+                        char	atom[],
+                        Integer	*n3)
 {
-    char *sdir_name    = _fcdtocp(fcd_sdir_name);
-    char *dir_name     = _fcdtocp(fcd_dir_name);
-    char *in_filename  = _fcdtocp(fcd_in_filename);
-    char *out_filename = _fcdtocp(fcd_out_filename);
-    char *atom         = _fcdtocp(fcd_atom);
-
-#else
-(debug_ptr,lmax_ptr,locp_ptr,rlocal_ptr,
- sdir_name,n9,dir_name,n0,in_filename,n1,out_filename,n2,atom,n3)
-Integer	*debug_ptr;
-Integer	*lmax_ptr;
-Integer	*locp_ptr;
-double 	*rlocal_ptr;
-char	sdir_name[];
-Integer	*n9;
-char	dir_name[];
-Integer	*n0;
-char	in_filename[];
-Integer	*n1;
-char	out_filename[];
-Integer	*n2;
-char	atom[];
-Integer	*n3;
-{
-
-#endif
-
     int      debug;
     int      lmax_out,locp_out;
     double   rlocal_out;
diff --git a/src/nwpw/nwpwlib/utilities/nwpw_emachine.c b/src/nwpw/nwpwlib/utilities/nwpw_emachine.c
index fa5760e1cd..1530836cfc 100644
--- a/src/nwpw/nwpwlib/utilities/nwpw_emachine.c
+++ b/src/nwpw/nwpwlib/utilities/nwpw_emachine.c
@@ -1,7 +1,3 @@
-/*
- $Id: nwpw_emachine.c 25745 2014-06-08 07:46:01Z d3y133 $
-*/
-
 #include <math.h>
 #include <stdlib.h>
 #include <stdio.h>
@@ -22,10 +18,6 @@
 
 
 
-#if defined(CRAY)
-#include <fortran.h>
-#define USE_FCD
-#endif
 
 extern void lattice_min_difference_();
 
@@ -943,29 +935,13 @@ double nwpw_fmachine(Integer i0, Integer ii0, Integer ln, Integer code[], double
 #define nwpw_emachine_parse_ nwpw_emachine_parse
 #endif
 
-void FATR nwpw_emachine_parse_
-#if defined(USE_FCD)
-( const _fcd fcd_eqn_string,
- Integer *n1,
- Integer *nc0,
- Integer code0[],
- Integer *nf0,
- double fconst0[])
+void FATR nwpw_emachine_parse_ (char	eqn_string[],
+                                Integer	*n1,
+                                Integer	*nc0,
+                                Integer code0[],
+                                Integer	*nf0,
+                                double fconst0[])
 {
-    char *eqn_string = _fcdtocp(fcd_eqn_string);
-
-#else
-(eqn_string,n1,nc0,code0,nf0,fconst0)
-char	eqn_string[];
-Integer	*n1;
-Integer	*nc0;
-Integer code0[];
-Integer	*nf0;
-double fconst0[];
-{
-
-#endif
-
    int i;
    char nstr[500];
    int ns = *n1;
@@ -996,28 +972,13 @@ double fconst0[];
 #define nwpw_emachine_f_ nwpw_emachine_f
 #endif
 
-double FATR nwpw_emachine_f_
-#if defined(USE_FCD)
-(
- Integer *nc0,
- Integer code0[],
- Integer *nf0,
- double fconst0[],
- Integer *nion0,
- double  *rion0[])
+double FATR nwpw_emachine_f_ (Integer *nc0,
+                              Integer code0[],
+                              Integer *nf0,
+                              double fconst0[],
+                              Integer *nion0,
+                              double rion0[])
 {
-
-#else
-(nc0,code0,nf0,fconst0,nion0,rion0)
-Integer *nc0;
-Integer code0[];
-Integer *nf0;
-double fconst0[];
-Integer *nion0;
-double rion0[];
-{
-
-#endif
    double f;
 
    f = nwpw_emachine(0,code0,fconst0,*nion0,rion0);
@@ -1034,36 +995,19 @@ double rion0[];
  *                                                      *
  ********************************************************/
 
-#if (defined(CRAY) || defined(WIN32)) && !defined(__MINGW32__)
+#if (defined(WIN32)) && !defined(__MINGW32__)
 #define nwpw_emachine_df_ nwpw_emachine_df
 #endif
 
-double FATR nwpw_emachine_df_
-#if defined(USE_FCD)
-(
- Integer *i0,
- Integer *ii0,
- Integer *nc0,
- Integer code0[],
- Integer *nf0,
- double fconst0[],
- Integer *nion0,
- double  *rion0[])
+double FATR nwpw_emachine_df_ (Integer *i0,
+                               Integer *ii0,
+                               Integer *nc0,
+                               Integer code0[],
+                               Integer *nf0,
+                               double fconst0[],
+                               Integer *nion0,
+                               double rion0[])
 {
-
-#else
-(i0,ii0,nc0,code0,nf0,fconst0,nion0,rion0)
-Integer *i0;
-Integer *ii0;
-Integer *nc0;
-Integer code0[];
-Integer *nf0;
-double fconst0[];
-Integer *nion0;
-double rion0[];
-{
-
-#endif
    double df;
 
    df = nwpw_fmachine(*i0,*ii0,0,code0,fconst0,*nion0,rion0);
diff --git a/src/nwpw/nwpwlib/utilities/nwpw_talker.c b/src/nwpw/nwpwlib/utilities/nwpw_talker.c
index c73cbf6c92..d57c698e92 100644
--- a/src/nwpw/nwpwlib/utilities/nwpw_talker.c
+++ b/src/nwpw/nwpwlib/utilities/nwpw_talker.c
@@ -1,7 +1,3 @@
-/*
- $Id$
-*/
-
 #include <math.h>
 #include <stdlib.h>
 #include <stdio.h>
@@ -19,39 +15,19 @@
 #include "typesf2c.h"
 
 
-
-#if defined(CRAY)
-#include <fortran.h>
-#define USE_FCD
-#endif
-
-#if (defined(CRAY) || defined(WIN32)) && !defined(__MINGW32__)
+#if (defined(WIN32)) && !defined(__MINGW32__)
 #define nwpw_talker_ nwpw_talker
 #define nwpw_talker_close_ nwpw_talker_close
 #define nwpw_talker_write_ nwpw_talker_write
 #define nwpw_talker_read_ nwpw_talker_read
 #endif
 
-void FATR nwpw_talker_
-#if defined(USE_FCD)
-( const _fcd fcd_addr_name,
- Integer *inet,
- Integer *n1,
- Integer *portin,
- Integer *sockout)
+void FATR nwpw_talker_ (char	addr_name[],
+                        Integer *inet,
+                        Integer	*n1,
+                        Integer *portin,
+                        Integer *sockout)
 {
-    char *addr_name = _fcdtocp(fcd_addr_name);
-
-#else
-(addr_name,inet,n1,portin,sockout)
-char	addr_name[];
-Integer *inet;
-Integer	*n1;
-Integer *portin;
-Integer *sockout;
-{
-
-#endif
 
 #if defined(__MINGW32__)
         perror("nwpw_talker: not coded for this architecture");
@@ -118,15 +94,8 @@ Integer *sockout;
 
 
 
-void FATR nwpw_talker_close_
-#if defined(USE_FCD)
-(Integer *socket1)
+void FATR nwpw_talker_close_ ( Integer *socket1 )
 {
-#else
-(socket1)
-Integer *socket1;
-{
-#endif
 #if defined(__MINGW32__)
         perror("nwpw_talker: not coded for this architecture");
         exit(1);
@@ -137,20 +106,10 @@ Integer *socket1;
 }
 
 
-void FATR nwpw_talker_write_
-#if defined(USE_FCD)
-(Integer *socket1,
- const _fcd fcd_buffer,
- Integer *n1)
+void FATR nwpw_talker_write_ ( Integer *socket1,
+                               char    buffer[],
+                               Integer *n1)
 {
-   char *buffer = _fcdtocp(fcd_buffer);
-#else
-(socket1,buffer,n1)
-Integer *socket1;
-char    buffer[];
-Integer *n1;
-{
-#endif
 #if defined(__MINGW32__)
         perror("nwpw_talker_write: not coded for this architecture");
         exit(1);
@@ -174,20 +133,10 @@ Integer *n1;
 
 
 
-void FATR nwpw_talker_read_
-#if defined(USE_FCD)
-(Integer *socket1,
- const _fcd fcd_buffer,
- Integer *n1)
-{   
-   char *buffer = _fcdtocp(fcd_buffer);
-#else
-(socket1,buffer,n1)
-Integer *socket1;
-char    buffer[];
-Integer *n1;
+void FATR nwpw_talker_read_ ( Integer *socket1,
+                              char    buffer[],
+                              Integer *n1 )
 {       
-#endif
 #if defined(__MINGW32__)
         perror("nwpw_talker_read: not coded for this architecture");
         exit(1);

From f78d90b4588f2b2556800559caa5724822eb025d Mon Sep 17 00:00:00 2001
From: Jeff Hammond <jeff.science@gmail.com>
Date: Mon, 7 Mar 2022 12:05:38 +0200
Subject: [PATCH 257/407] remove USE_FCD junk

---
 src/rtdb/rtdb_f2c.c | 262 +++++++++-----------------------------------
 1 file changed, 52 insertions(+), 210 deletions(-)

diff --git a/src/rtdb/rtdb_f2c.c b/src/rtdb/rtdb_f2c.c
index bc0b9d2027..2995f3b5b5 100644
--- a/src/rtdb/rtdb_f2c.c
+++ b/src/rtdb/rtdb_f2c.c
@@ -1,91 +1,44 @@
-/*$Id$*/
 #include <stdio.h>
 #include <string.h>
 #include "rtdb.h"
 #include "macdecls.h"
-#ifdef CRAY
-#include <fortran.h>
-#endif
-#define FATR 
 #define MXLGTH 32768
 
 #define FORTRAN_TRUE  ((Logical) 1)
 #define FORTRAN_FALSE ((Logical) 0)
 
 
-#if (defined(CRAY) || defined(USE_FCD))
-int fortchar_to_string(_fcd f, int flen, char *buf, const int buflen)
-#else
 int fortchar_to_string(const char *f, int flen, char *buf, const int buflen)
-#endif
 {
-#if (defined(CRAY) || defined(USE_FCD))
-  char *fstring;
-    fstring = _fcdtocp(f);
-    flen = _fcdlen(f);
-
-  while (flen-- && fstring[flen] == ' ')
-    ;
+  while (flen-- && f[flen] == ' ');
 
   if (flen < 0) flen=0;		/* Empty strings break use of strtok 
 				   since consecutive separators are
 				   treated as one */
-  if ((flen+1) >= buflen)
-    return 0;			/* Won't fit */
+
+  if ((flen+1) >= buflen) return 0; /* Won't fit */
 
   flen++;
   buf[flen] = 0;
-  while(flen--)
-    buf[flen] = fstring[flen];
-#else 
-  while (flen-- && f[flen] == ' ')
-    ;
-
-  if (flen < 0) flen=0;		/* Empty strings break use of strtok 
-				   since consecutive separators are
-				   treated as one */
-  if ((flen+1) >= buflen)
-    return 0;			/* Won't fit */
-
-  flen++;
-  buf[flen] = 0;
-  while(flen--)
-    buf[flen] = f[flen];
-#endif 
+  while(flen--) buf[flen] = f[flen];
 
   return 1;
 }
 
-#if (defined(CRAY) || defined(USE_FCD))
-int string_to_fortchar(_fcd f, int flen, char *buf)
-#else
 int string_to_fortchar(char *f, int flen, char *buf)
-#endif
 {
   int len = (int) strlen(buf), i;
-#if (defined(CRAY) || defined(USE_FCD))
-  flen = _fcdlen(f);
-#endif
 
-  if (len > flen) {
-    return 0;			/* Won't fit */
-}
-#if (defined(CRAY) || defined(USE_FCD))
-  for (i=0; i<len; i++)
-    _fcdtocp(f)[i] = buf[i];
-  for (i=len; i<flen; i++)
-    _fcdtocp(f)[i] = ' ';
-#else
-  for (i=0; i<len; i++)
-    f[i] = buf[i];
-  for (i=len; i<flen; i++)
-    f[i] = ' ';
-#endif
+  if (len > flen) return 0; /* Won't fit */
+
+  for (i=0; i<len; i++) f[i] = buf[i];
+  for (i=len; i<flen; i++) f[i] = ' ';
+
   return 1;
 }
 
 
-Logical FATR rtdb_parallel_(const Logical *mode)
+Logical rtdb_parallel_(const Logical *mode)
 {
   /* This causes problems on machines where true != 1 (i.e. intel)
    * so it is better just to pass what we are given
@@ -95,22 +48,16 @@ Logical FATR rtdb_parallel_(const Logical *mode)
   int new = *mode;
   int old = rtdb_parallel(new);
 
-  if (old)
+  if (old) {
     return FORTRAN_TRUE;
-  else
+  } else {
     return FORTRAN_FALSE;
+  }
 }
 
-#if (defined(CRAY) || defined(USE_FCD))
-Logical FATR rtdb_open_(_fcd filename, _fcd mode, Integer *handle)
-{
-  int flen = _fcdlen(filename);
-  int mlen = _fcdlen(mode);
-#else
-Logical FATR rtdb_open_(const char *filename, const char *mode, Integer *handle,
+Logical rtdb_open_(const char *filename, const char *mode, Integer *handle,
 		   const Integer flen, const Integer mlen)
 {
-#endif
   char fbuf[256], mbuf[256];
   int hbuf;
 
@@ -129,19 +76,13 @@ Logical FATR rtdb_open_(const char *filename, const char *mode, Integer *handle,
   if (rtdb_open(fbuf, mbuf, &hbuf)) {
     *handle = (Integer) hbuf;
     return FORTRAN_TRUE;
-  }
-  else {
+  } else {
     return FORTRAN_FALSE;
   }
 }
-#if (defined(CRAY) || defined(USE_FCD))
-Logical FATR rtdb_clone_(const Integer *handle, _fcd suffix)
+
+Logical rtdb_clone_(const Integer *handle, const char *suffix, const int mlen)
 {
-  int mlen = _fcdlen(suffix);
-#else
-Logical FATR rtdb_clone_(const Integer *handle, const char *suffix, const int mlen)
-{
-#endif
   char mbuf[256];
   int hbuf = (int) *handle;
 
@@ -154,14 +95,9 @@ Logical FATR rtdb_clone_(const Integer *handle, const char *suffix, const int ml
  else
     return FORTRAN_FALSE;
 }
-#if (defined(CRAY) || defined(USE_FCD))
-Logical FATR rtdb_getfname_(const Integer *handle, _fcd fname)
+
+Logical rtdb_getfname_(const Integer *handle, char *fname, const int mlen)
 {
-  int mlen = _fcdlen(fname);
-#else
-Logical FATR rtdb_getfname_(const Integer *handle, char *fname, const int mlen)
-{
-#endif
   char mbuf[256];
   int hbuf = (int) *handle;
 
@@ -175,14 +111,9 @@ Logical FATR rtdb_getfname_(const Integer *handle, char *fname, const int mlen)
  else
     return FORTRAN_FALSE;
 }
-#if (defined(CRAY) || defined(USE_FCD))
-Logical FATR rtdb_close_(const Integer *handle, _fcd mode)
+
+Logical rtdb_close_(const Integer *handle, const char *mode, const int mlen)
 {
-  int mlen = _fcdlen(mode);
-#else
-Logical FATR rtdb_close_(const Integer *handle, const char *mode, const int mlen)
-{
-#endif
   char mbuf[256];
   int hbuf = (int) *handle;
 
@@ -195,18 +126,11 @@ Logical FATR rtdb_close_(const Integer *handle, const char *mode, const int mlen
  else
     return FORTRAN_FALSE;
 }
-#if (defined(CRAY) || defined(USE_FCD))
-Logical FATR rtdb_get_info_(const Integer *handle, _fcd name, 
-		       Integer *ma_type, Integer *nelem, _fcd date)
-{
-    int nlen = _fcdlen(name);
-    int dlen = _fcdlen(date);
-#else
-Logical FATR rtdb_get_info_(const Integer *handle, const char *name, 
+
+Logical rtdb_get_info_(const Integer *handle, const char *name, 
 		       Integer *ma_type, Integer *nelem, char *date,
 		       const int nlen, const int dlen)
 {
-#endif
 
   int hbuf = (int) *handle;
   char dbuf[26], nbuf[256];
@@ -242,16 +166,10 @@ Logical FATR rtdb_get_info_(const Integer *handle, const char *name,
     return FORTRAN_FALSE;
   }
 }
-#if (defined(CRAY) || defined(USE_FCD))
-Logical FATR rtdb_put_(const Integer *handle, _fcd name, const Integer *ma_type,
-		  const Integer *nelem, const void *array)
-{
-    int nlen = _fcdlen(name);
-#else
-Logical FATR rtdb_put_(const Integer *handle, const char *name, const Integer *ma_type,
+
+Logical rtdb_put_(const Integer *handle, const char *name, const Integer *ma_type,
 		  const Integer *nelem, const void *array, const int nlen)
 {
-#endif
   int hbuf = (int) *handle;
   char nbuf[256];
   int nelbuf;
@@ -276,18 +194,11 @@ Logical FATR rtdb_put_(const Integer *handle, const char *name, const Integer *m
   else
     return FORTRAN_FALSE;
 }
-#if (defined(CRAY) || defined(USE_FCD))
-Logical FATR rtdb_get_(const Integer *handle, _fcd name, 
-		  const Integer *ma_type, const Integer *nelem, 
-		  void *array)
-{
-    int nlen = _fcdlen(name);
-#else
-Logical FATR rtdb_get_(const Integer *handle, const char *name, 
+
+Logical rtdb_get_(const Integer *handle, const char *name, 
 		  const Integer *ma_type, const Integer *nelem, 
 		  void *array, const int nlen)
 {
-#endif
   int hbuf = (int) *handle;
   char nbuf[256];
   int nelbuf;
@@ -313,16 +224,10 @@ Logical FATR rtdb_get_(const Integer *handle, const char *name,
   else
     return FORTRAN_FALSE;
 }
-#if (defined(CRAY) || defined(USE_FCD))
-Logical FATR rtdb_ma_get_(const Integer *handle, _fcd name, Integer *ma_type,
-		     Integer *nelem, Integer *ma_handle)
-{
-    int nlen = _fcdlen(name);
-#else
-Logical FATR rtdb_ma_get_(const Integer *handle, const char *name, Integer *ma_type,
+
+Logical rtdb_ma_get_(const Integer *handle, const char *name, Integer *ma_type,
 		     Integer *nelem, Integer *ma_handle, const int nlen)
 {
-#endif
   int hbuf = (int) *handle;
   char nbuf[256];
   int nelbuf;
@@ -341,12 +246,12 @@ Logical FATR rtdb_ma_get_(const Integer *handle, const char *name, Integer *ma_t
     *nelem     = (Integer) nelbuf;
 
     return FORTRAN_TRUE;
-  }
-  else
+  } else {
     return FORTRAN_FALSE;
+  }
 }
 
-Logical FATR rtdb_print_(const Integer *handle, const Logical *print_values)
+Logical rtdb_print_(const Integer *handle, const Logical *print_values)
 {
   int hbuf = (int) *handle;
   int pbuf = (int) *print_values;
@@ -374,20 +279,11 @@ Logical FATR rtdb_print_(const Integer *handle, const Logical *print_values)
 
   \return Return FORTRAN_TRUE if successfull, and FORTRAN_FALSE otherwise.
 */
-#if (defined(CRAY) || defined(USE_FCD))
-Logical FATR rtdb_cput_(const Integer *handle, _fcd name,
-		   const Integer *nelem,
-		   _fcd farray)
-{
-    int nlen = _fcdlen(name);
-    int alen = _fcdlen(farray);
-    char *array = _fcdtocp(farray);
-#else
-Logical FATR rtdb_cput_(const Integer *handle, const char *name,
+
+Logical rtdb_cput_(const Integer *handle, const char *name,
 		   const Integer *nelem,
 		   const char *array, const int nlen, const int alen)
 {
-#endif
 /*
   Insert an array of Fortran character variables into the data base.
   Each array element is striped of trailing blanks, terminated with CR,
@@ -405,17 +301,7 @@ Logical FATR rtdb_cput_(const Integer *handle, const char *name,
   for (i=0, left=sizeof(abuf), next=abuf;
        i<*nelem;
        i++, array+=alen) {
-#if defined(CRAY)
-      _fcd element = _cptofcd(array, alen);
-#elif defined(WIN32) &&! defined(__MINGW32__)
-      _fcd element;
-      element.string = array;
-      element.len = alen;
-#elif defined(USE_FCD)
-#error Do something about _fcd
-#else
       const char *element = array;
-#endif
     
     if (!fortchar_to_string(element, alen, next, left)) {
       (void) fprintf(stderr, "rtdb_cput: abuf is too small, increase MXLGTH to=%d\n", 
@@ -465,18 +351,11 @@ Logical FATR rtdb_cput_(const Integer *handle, const char *name,
 
   \return Return FORTRAN_TRUE if successfull, and FORTRAN_FALSE otherwise.
 */
-#if (defined(CRAY) || defined(USE_FCD))
-Logical FATR rtdb_cget_size_(const Integer *handle, _fcd name,
-		   const Integer *nelem)
-{
-    int nlen = _fcdlen(name);
-    int alen = _fcdlen(farray);
-#else
-Logical FATR rtdb_cget_size_(const Integer *handle, const char *name,
+
+Logical rtdb_cget_size_(const Integer *handle, const char *name,
 		   Integer *nelem,
 		   const int nlen, const int alen)
 {
-#endif
 
 /*
   Read an array of Fortran character variables from the data base.
@@ -535,20 +414,11 @@ Logical FATR rtdb_cget_size_(const Integer *handle, const char *name,
 
   \return Return FORTRAN_TRUE if successfull, and FORTRAN_FALSE otherwise.
 */
-#if (defined(CRAY) || defined(USE_FCD))
-Logical FATR rtdb_cget_(const Integer *handle, _fcd name,
-		   const Integer *nelem,
-		   _fcd farray)
-{
-    int nlen = _fcdlen(name);
-    int alen = _fcdlen(farray);
-    char *array = _fcdtocp(farray);
-#else
-Logical FATR rtdb_cget_(const Integer *handle, const char *name,
+
+Logical rtdb_cget_(const Integer *handle, const char *name,
 		   const Integer *nelem,
 		   char *array, const int nlen, const int alen)
 {
-#endif
 /*
   Read an array of Fortran character variables from the data base.
 
@@ -579,23 +449,14 @@ Logical FATR rtdb_cget_(const Integer *handle, const char *name,
   fflush(stdout);
 #endif
 
-  if (!rtdb_get(hbuf, nbuf, typebuf, nelbuf, abuf))
+  if (!rtdb_get(hbuf, nbuf, typebuf, nelbuf, abuf)) {
       return FORTRAN_FALSE;	/* Not there */
+  }
 
   for (i=0, next=strtok(abuf, "\n");
        next;
        i++, array+=alen, next=strtok((char *) 0, "\n")) {
-#if defined(CRAY)
-      _fcd element = _cptofcd(array, alen);
-#elif defined(WIN32) &&! defined(__MINGW32__)
-      _fcd element;
-      element.string = array;
-      element.len = alen;
-#elif defined(USE_FCD)
-#error Do something about _fcd
-#else
-      char *element = array;
-#endif
+    char *element = array;
 
     if (i == *nelem) {
       (void) fprintf(stderr, "rtdb_cget: array has too few elements\n");
@@ -616,16 +477,8 @@ Logical FATR rtdb_cget_(const Integer *handle, const char *name,
 @}
 */
 
-#if (defined(_CRAY) || defined(USE_FCD))
-Logical FATR rtdb_first_(const Integer *handle, _fcd name)
-#else
-Logical FATR rtdb_first_(const Integer *handle, char *name, int nlen)
-#endif
+Logical rtdb_first_(const Integer *handle, char *name, int nlen)
 {
-#if (defined(_CRAY) || defined(USE_FCD))
-  // dummy arg, value reassigned by string_to_fortchar in this case
-  int nlen = _fcdlen(name);
-#endif
   char nbuf[256];
   
   if (rtdb_first((int) *handle, (int) sizeof(nbuf), nbuf) &&
@@ -635,32 +488,20 @@ Logical FATR rtdb_first_(const Integer *handle, char *name, int nlen)
     return FORTRAN_FALSE;
 }
 
-#if (defined(_CRAY) || defined(USE_FCD))
-Logical FATR rtdb_next_(const Integer *handle, _fcd name)
-#else
-Logical FATR rtdb_next_(const Integer *handle, char *name, int nlen)
-#endif
+Logical rtdb_next_(const Integer *handle, char *name, int nlen)
 {
-#if (defined(_CRAY) || defined(USE_FCD))
-  // dummy arg, value reassigned by string_to_fortchar in this case
-  int nlen = _fcdlen(name);
-#endif
   char nbuf[256];
 
   if (rtdb_next((int) *handle, (int) sizeof(nbuf), nbuf) &&
-      string_to_fortchar(name, nlen, nbuf))
+      string_to_fortchar(name, nlen, nbuf)) {
     return FORTRAN_TRUE;
-  else
+  } else {
     return FORTRAN_FALSE;
+  }
 }
-#if (defined(CRAY) || defined(USE_FCD))
-Logical FATR rtdb_delete_(const Integer *handle, _fcd name)
+
+Logical rtdb_delete_(const Integer *handle, const char *name, const int nlen)
 {
-  int nlen = _fcdlen(name);
-#else
-Logical FATR rtdb_delete_(const Integer *handle, const char *name, const int nlen)
-{
-#endif
   int hbuf = (int) *handle;
   char nbuf[256];
 
@@ -670,15 +511,16 @@ Logical FATR rtdb_delete_(const Integer *handle, const char *name, const int nle
     return FORTRAN_FALSE;
   }
 
-  if (rtdb_delete(hbuf, nbuf))
+  if (rtdb_delete(hbuf, nbuf)) {
     return FORTRAN_TRUE;
-  else
+  } else {
     return FORTRAN_FALSE;
+  }
 }
 
 extern void rtdb_print_usage(void);
 
-void FATR rtdb_print_usage_()
+void rtdb_print_usage_()
 {
   rtdb_print_usage();
 }

From 7ffd33d5d737f2b94df326555f061c86691c9c01 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 27 Feb 2024 11:09:23 -0800
Subject: [PATCH 258/407] fixes

---
 src/nwpw/nwpwlib/pseudopotential/hgh_parse.c  | 4 ++--
 src/nwpw/nwpwlib/pseudopotential/qmmm_parse.c | 8 ++++----
 2 files changed, 6 insertions(+), 6 deletions(-)

diff --git a/src/nwpw/nwpwlib/pseudopotential/hgh_parse.c b/src/nwpw/nwpwlib/pseudopotential/hgh_parse.c
index 59821dccdd..7b32939daf 100644
--- a/src/nwpw/nwpwlib/pseudopotential/hgh_parse.c
+++ b/src/nwpw/nwpwlib/pseudopotential/hgh_parse.c
@@ -14,9 +14,9 @@ void FATR hgh_parse_ (Integer	*debug_ptr,
                       double 	*rlocal_ptr,
                       char	sdir_name[],
                       Integer	*n9,
-                      char	dir_name[]
+                      char	dir_name[],
                       Integer	*n0,
-                      char	in_filename[]
+                      char	in_filename[],
                       Integer	*n1,
                       char	out_filename[],
                       Integer	*n2)
diff --git a/src/nwpw/nwpwlib/pseudopotential/qmmm_parse.c b/src/nwpw/nwpwlib/pseudopotential/qmmm_parse.c
index e53d17c4a9..60ce64bbb8 100644
--- a/src/nwpw/nwpwlib/pseudopotential/qmmm_parse.c
+++ b/src/nwpw/nwpwlib/pseudopotential/qmmm_parse.c
@@ -25,11 +25,11 @@ void FATR qmmm_parse_(Integer	*debug_ptr,
                       char	atom[],
                       Integer	*n3)
 {
-    int      debug,
-    int      lmax_out,locp_out,
-    double   rlocal_out,
+  int      debug;
+  int      lmax_out,locp_out;
+  double   rlocal_out;
 
-    int      lmax,
+  int      lmax;
 
 
     double   Zion;      /* local psp parameters          */

From 49c0be44560b59253a4aa94ba0dd51283380d2fc Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Mon, 26 Feb 2024 10:36:55 -0800
Subject: [PATCH 259/407] set PYTHONVERSION when undefined

---
 src/python/GNUmakefile | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/src/python/GNUmakefile b/src/python/GNUmakefile
index 9bcb5a9b42..be7af11fe7 100644
--- a/src/python/GNUmakefile
+++ b/src/python/GNUmakefile
@@ -6,7 +6,9 @@ LIBRARY = libnwpython.a
 
 OBJ = python_input.o task_python.o nwchem_wrap.o nw_inp_from_string.o 
 
-
+ifndef PYTHONVERSION
+   PYTHONVERSION=$(shell python -V| cut -d ' ' -f 2 |cut -d . -f 1-2)
+endif
 
 LIB_INCLUDES = $(shell python$(PYTHONVERSION)-config --includes| sed -e "s/\-iwithsysroot/\-I/g")
 

From dcc4091f66e1989c7e6d1634978074406796c728 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Mon, 26 Feb 2024 11:35:01 -0800
Subject: [PATCH 260/407] remove workaround
 82545c686279640e61fe70641be7f37d9f07b94e

---
 travis/nwchem.bashrc | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/travis/nwchem.bashrc b/travis/nwchem.bashrc
index 3f2de7be0e..f12d958e18 100644
--- a/travis/nwchem.bashrc
+++ b/travis/nwchem.bashrc
@@ -201,4 +201,4 @@ if [[ "$USE_LIBXC" == "-1" ]]; then
     export LIBXC_INCLUDE=/usr/include
 fi
 
-export PYTHONVERSION=$(python -V| cut -d ' ' -f 2 |cut -d . -f 1-2)
+#export PYTHONVERSION=$(python -V| cut -d ' ' -f 2 |cut -d . -f 1-2)

From 8c253c5344309fcae32b2f7e9700eb61f59b3c89 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 27 Feb 2024 13:20:01 -0800
Subject: [PATCH 261/407] fix input

---
 QA/tests/ch3f_notrans_bq/ch3f_notrans_bq.nw | 69 ++++++++++++++++++++-
 QA/tests/ch3f_trans_bq/ch3f_trans_bq.nw     | 69 ++++++++++++++++++++-
 2 files changed, 136 insertions(+), 2 deletions(-)

diff --git a/QA/tests/ch3f_notrans_bq/ch3f_notrans_bq.nw b/QA/tests/ch3f_notrans_bq/ch3f_notrans_bq.nw
index 17b5e20ec8..7ac94055ee 100644
--- a/QA/tests/ch3f_notrans_bq/ch3f_notrans_bq.nw
+++ b/QA/tests/ch3f_notrans_bq/ch3f_notrans_bq.nw
@@ -24,7 +24,74 @@ dft
 end
 
 bq
- load bq_charges
+  1.84775906502257       0.541196100146197       0.541196100146197       2.402225750307932E-003
+ 0.541196100146197        1.84775906502257       0.541196100146197       2.340440231936370E-003
+  1.15470053837925        1.15470053837925        1.15470053837925      -2.229500828889751E-003
+ -1.84775906502257       0.541196100146197       0.541196100146197       1.251753089125840E-003
+ -1.84775906502257      -0.541196100146197       0.541196100146197       1.251752729896357E-003
+ 0.541196100146197       -1.84775906502257       0.541196100146197       2.340440248656548E-003
+  1.84775906502257      -0.541196100146197       0.541196100146197       2.402232144015150E-003
+  1.15470053837925       -1.15470053837925        1.15470053837925      -2.229499399085493E-003
+ 0.541196100146197       0.541196100146197       -1.84775906502257       5.691435832485188E-003
+ 0.541196100146197        1.84775906502257      -0.541196100146197       2.407522319053154E-003
+  1.15470053837925        1.15470053837925       -1.15470053837925       4.098859895536265E-003
+-0.541196100146197       0.541196100146197       -1.84775906502257       6.872528263116542E-003
+ -1.84775906502257       0.541196100146197      -0.541196100146197       4.342143168123500E-003
+-0.541196100146197      -0.541196100146197       -1.84775906502257       6.872527593439298E-003
+ -1.84775906502257      -0.541196100146197      -0.541196100146197       4.342142600524549E-003
+ 0.541196100146197      -0.541196100146197       -1.84775906502257       5.691435494322854E-003
+ 0.541196100146197       -1.84775906502257      -0.541196100146197       2.407521411196576E-003
+  1.15470053837925       -1.15470053837925       -1.15470053837925       4.098860107325336E-003
+ 0.465428653867602       0.465428653867602        2.97207282235261      -9.546031989698498E-003
+  1.58907282235182       0.465428653867602        1.84842865386839      -1.042246107387843E-002
+ 0.465428653867602        1.58907282235182        1.84842865386839      -1.066014372638094E-002
+ 0.993042479524280       0.993042479524280        2.37604247952507      -1.153533707161643E-002
+-0.465428653867602       0.465428653867602        2.97207282235261      -9.558150002409577E-003
+-0.465428653867602        1.58907282235182        1.84842865386839      -1.057860241207540E-002
+ -1.58907282235182       0.465428653867602        1.84842865386839      -1.095568344503917E-002
+-0.993042479524280       0.993042479524280        2.37604247952507      -1.161626614156083E-002
+-0.465428653867602      -0.465428653867602        2.97207282235261      -9.558150003666936E-003
+ -1.58907282235182      -0.465428653867602        1.84842865386839      -1.095568353062446E-002
+-0.465428653867602       -1.58907282235182        1.84842865386839      -1.057860250391407E-002
+-0.993042479524280      -0.993042479524280        2.37604247952507      -1.161626621910469E-002
+ 0.465428653867602      -0.465428653867602        2.97207282235261      -9.546031938676208E-003
+ 0.465428653867602       -1.58907282235182        1.84842865386839      -1.066014349921333E-002
+  1.58907282235182      -0.465428653867602        1.84842865386839      -1.042246069009446E-002
+ 0.993042479524280      -0.993042479524280        2.37604247952507      -1.153533680958867E-002
+  2.22904334821125       0.351777452191907       1.777452191707953E-003  4.284974904853939E-003
+  1.77855532241689       0.750555322416307       0.400555322416108       1.491749267005234E-003
+  2.22904334821125      -0.351777452191907       1.777452191707953E-003  4.284976344113607E-003
+  1.77855532241689      -0.750555322416307       0.400555322416108       1.491760140765194E-003
+  1.37977745219249       0.351777452191908       -1.55104334821086       3.209514288487084E-003
+  2.22904334821125       0.351777452191907      -0.701777452192107       4.680138714919202E-003
+  1.37977745219249        1.20104334821066      -0.701777452192107       1.622423623804581E-003
+  1.77855532241689       0.750555322416307       -1.10055532241651       4.584825216133325E-003
+  1.37977745219249      -0.351777452191908       -1.55104334821086       3.209514404546292E-003
+  1.37977745219249       -1.20104334821066      -0.701777452192107       1.622425573965948E-003
+  2.22904334821125      -0.351777452191907      -0.701777452192107       4.680139247490079E-003
+  1.77855532241689      -0.750555322416307       -1.10055532241651       4.584825824007589E-003
+-0.162222547808386        2.09104334821117       1.777452191707953E-003  2.614530344880845E-003
+-0.865777452192200        2.09104334821117       1.777452191707953E-003  4.493691842964546E-003
+ -1.71504334821096        1.24177745219241       1.777452191707953E-003  3.405807037640817E-003
+ -1.26455532241660        1.64055532241681       0.400555322416108       3.799853359020928E-003
+-0.162222547808385        1.24177745219241       -1.55104334821086       2.279072849775047E-003
+-0.162222547808386        2.09104334821117      -0.701777452192107       4.305354348860498E-003
+ 0.236555322416014        1.64055532241681       -1.10055532241651       1.956928110172396E-003
+-0.865777452192201        1.24177745219241       -1.55104334821086       5.274528779024176E-003
+-0.865777452192200        2.09104334821117      -0.701777452192107       4.671045598757887E-003
+ -1.71504334821096        1.24177745219241      -0.701777452192107       4.371801734843838E-003
+ -1.26455532241660        1.64055532241681       -1.10055532241651       4.942898768175527E-003
+ -1.71504334821096       -1.24177745219241       1.777452191707953E-003  3.405805847668528E-003
+-0.865777452192200       -2.09104334821117       1.777452191707953E-003  4.493690287770890E-003
+ -1.26455532241660       -1.64055532241681       0.400555322416108       3.799852120341229E-003
+-0.162222547808386       -2.09104334821117       1.777452191707953E-003  2.614528748047715E-003
+-0.865777452192201       -1.24177745219241       -1.55104334821086       5.274527097879694E-003
+ -1.71504334821096       -1.24177745219241      -0.701777452192107       4.371800429616148E-003
+-0.865777452192200       -2.09104334821117      -0.701777452192107       4.671043749552482E-003
+ -1.26455532241660       -1.64055532241681       -1.10055532241651       4.942897072592553E-003
+-0.162222547808385       -1.24177745219241       -1.55104334821086       2.279069161052804E-003
+-0.162222547808386       -2.09104334821117      -0.701777452192107       4.305352500413284E-003
+ 0.236555322416014       -1.64055532241681       -1.10055532241651       1.956924619041098E-003
 end
 
 relativistic
diff --git a/QA/tests/ch3f_trans_bq/ch3f_trans_bq.nw b/QA/tests/ch3f_trans_bq/ch3f_trans_bq.nw
index b262d49ee1..00d211c2d2 100644
--- a/QA/tests/ch3f_trans_bq/ch3f_trans_bq.nw
+++ b/QA/tests/ch3f_trans_bq/ch3f_trans_bq.nw
@@ -24,7 +24,74 @@ dft
 end
 
 bq
- load bq_charges
+   2.84775906502314        3.54119610014791        5.54119610014905       2.409541715232177E-003
+   1.54119610014677        4.84775906502428        5.54119610014905       2.357936588956132E-003
+   2.15470053837982        4.15470053838096        6.15470053838210      -2.222677086115048E-003
+ -0.847759065022002        3.54119610014791        5.54119610014905       1.264156578456016E-003
+ -0.847759065022002        2.45880389985552        5.54119610014905       1.264157318028993E-003
+   1.54119610014677        1.15224093497914        5.54119610014905       2.357936844587748E-003
+   2.84775906502314        2.45880389985552        5.54119610014905       2.409544728906696E-003
+   2.15470053837982        1.84529946162246        6.15470053838210      -2.222676518571642E-003
+   1.54119610014677        3.54119610014791        3.15224093498028       5.696159465562918E-003
+   1.54119610014677        4.84775906502428        4.45880389985666       2.414016924653403E-003
+   2.15470053837982        4.15470053838096        3.84529946162360       4.104687873948283E-003
+  0.458803899854374        3.54119610014791        3.15224093498028       6.877951634974988E-003
+ -0.847759065022002        3.54119610014791        4.45880389985666       4.350795513897987E-003
+  0.458803899854374        2.45880389985551        3.15224093498028       6.877952157877950E-003
+ -0.847759065022002        2.45880389985552        4.45880389985666       4.350796415852843E-003
+   1.54119610014677        2.45880389985551        3.15224093498028       5.696159068529854E-003
+   1.54119610014677        1.15224093497914        4.45880389985666       2.414016158435196E-003
+   2.15470053837982        1.84529946162246        3.84529946162360       4.104683400807715E-003
+   1.46542865386817        3.46542865386931        7.97207282235546      -9.580947177468669E-003
+   2.58907282235239        3.46542865386931        6.84842865387124      -1.043213994335685E-002
+   1.46542865386817        4.58907282235353        6.84842865387124      -1.067008506158764E-002
+   1.99304247952485        3.99304247952599        7.37604247952792      -1.155880417552256E-002
+  0.534571346132969        3.46542865386931        7.97207282235546      -9.593024458698312E-003
+  0.534571346132969        4.58907282235353        6.84842865387124      -1.058742989201607E-002
+ -0.589072822351248        3.46542865386931        6.84842865387124      -1.096495093978891E-002
+  6.957520476290821E-003   3.99304247952599        7.37604247952792      -1.163941922882054E-002
+  0.534571346132969        2.53457134613411        7.97207282235546      -9.593024332060345E-003
+ -0.589072822351248        2.53457134613411        6.84842865387124      -1.096495070641879E-002
+  0.534571346132969        1.41092717764989        6.84842865387124      -1.058742930905373E-002
+  6.957520476290821E-003   2.00695752047743        7.37604247952792      -1.163941887291981E-002
+   1.46542865386817        2.53457134613411        7.97207282235546      -9.580947069316184E-003
+   1.46542865386817        1.41092717764989        6.84842865387124      -1.067008462742926E-002
+   2.58907282235239        2.53457134613411        6.84842865387124      -1.043213976773929E-002
+   1.99304247952485        2.00695752047743        7.37604247952792      -1.155880392660084E-002
+   3.22904334821182        3.35177745219362        5.00177745219456       4.290978035883720E-003
+   2.77855532241746        3.75055532241802        5.40055532241896       1.494899761378366E-003
+   3.22904334821182        2.64822254780980        5.00177745219456       4.290978076307125E-003
+   2.77855532241746        2.24944467758540        5.40055532241896       1.494904962153509E-003
+   2.37977745219306        3.35177745219362        3.44895665179199       3.211654546676234E-003
+   3.22904334821182        3.35177745219362        4.29822254781075       4.684723637814719E-003
+   2.37977745219306        4.20104334821238        4.29822254781075       1.624808994917746E-003
+   2.77855532241746        3.75055532241802        3.89944467758635       4.589068323141860E-003
+   2.37977745219306        2.64822254780980        3.44895665179199       3.211652607049959E-003
+   2.37977745219306        1.79895665179105        4.29822254781075       1.624790957407538E-003
+   3.22904334821182        2.64822254780980        4.29822254781075       4.684722609617732E-003
+   2.77855532241746        2.24944467758540        3.89944467758635       4.589064701779141E-003
+  0.837777452192185        5.09104334821288        5.00177745219456       2.619030553099228E-003
+  0.134222547808370        5.09104334821288        5.00177745219456       4.500141573271056E-003
+ -0.715043348210386        4.24177745219413        5.00177745219456       3.411300175276184E-003
+ -0.264555322416030        4.64055532241853        5.40055532241896       3.808228548934989E-003
+  0.837777452192185        4.24177745219413        3.44895665179199       2.280570306814806E-003
+  0.837777452192185        5.09104334821288        4.29822254781075       4.309741591205764E-003
+   1.23655532241658        4.64055532241853        3.89944467758635       1.958614956973009E-003
+  0.134222547808370        4.24177745219413        3.44895665179199       5.278408364887415E-003
+  0.134222547808370        5.09104334821288        4.29822254781075       4.675390643542593E-003
+ -0.715043348210386        4.24177745219413        4.29822254781075       4.375986720482851E-003
+ -0.264555322416030        4.64055532241853        3.89944467758635       4.947118016685251E-003
+ -0.715043348210386        1.75822254780930        5.00177745219456       3.411302533573733E-003
+  0.134222547808370       0.908956651790540        5.00177745219456       4.500143971475684E-003
+ -0.264555322416030        1.35944467758490        5.40055532241896       3.808230956659822E-003
+  0.837777452192185       0.908956651790540        5.00177745219456       2.619032728035417E-003
+  0.134222547808370        1.75822254780930        3.44895665179199       5.278410123407254E-003
+ -0.715043348210386        1.75822254780930        4.29822254781075       4.375988851564009E-003
+  0.134222547808370       0.908956651790540        4.29822254781075       4.675393023897996E-003
+ -0.264555322416030        1.35944467758490        3.89944467758635       4.947120334453622E-003
+  0.837777452192185        1.75822254780930        3.44895665179199       2.280573839020017E-003
+  0.837777452192185       0.908956651790540        4.29822254781075       4.309742946852189E-003
+   1.23655532241658        1.35944467758490        3.89944467758635       1.958614705954124E-003
 end
 
 relativistic

From b3c8f8a1efe82d016fa10514d73cc336edb0f3a0 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 27 Feb 2024 16:59:06 -0800
Subject: [PATCH 262/407] typo

---
 src/util/linux_printaff.c | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/util/linux_printaff.c b/src/util/linux_printaff.c
index 69d50de71f..e084969770 100644
--- a/src/util/linux_printaff.c
+++ b/src/util/linux_printaff.c
@@ -3,7 +3,7 @@
 Integer linux_printaff_(){
   return (Integer) 0;
 }
-int linux_setffaff_(){
+int linux_unsetaff_(){
   return (Integer) 0;
 }
 #else

From dca25de8f0e874271b2b11060d2a169d0b698410 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 27 Feb 2024 17:00:06 -0800
Subject: [PATCH 263/407] extracted x2czora_atguess()

---
 src/nwdft/scf_dft/dft_scf.F | 22 +++++-----------------
 src/nwdft/x2c/x2c_utils.F   | 33 +++++++++++++++++++++++++++++++++
 2 files changed, 38 insertions(+), 17 deletions(-)

diff --git a/src/nwdft/scf_dft/dft_scf.F b/src/nwdft/scf_dft/dft_scf.F
index 034bb5f4bd..fa58048102 100644
--- a/src/nwdft/scf_dft/dft_scf.F
+++ b/src/nwdft/scf_dft/dft_scf.F
@@ -690,26 +690,13 @@ c     == get info for int2e_ and set sleazy tolerance ==
 c
 c     == force sleazy SCF into "direct" mode ==
       call fock_force_direct(rtdb)
-c
-c     -------------------------------------------
-c     calculate superposition of atomic densities
-c     if ZORA or X2C functionality is requested
-c     -------------------------------------------
 
-      if ((do_zora .or. do_x2c) .and. .not.x2c_noatm()) then
-        call ga_zero(g_dens_at(1))
-        if (ipol.gt.1) call ga_zero(g_dens_at(2))
-        call guess_dens(rtdb, geom, ao_bas_han, g_dens_at)
-        call dft_quickguess(ipol,nbf_ao,g_dens_at,oskel,
-     N     ntotel,nclosed,
-     D     .false.)
-      else if (do_x2c .and. x2c_noatm()) then
-        call ga_zero(g_dens_at(1))
-        if (ipol.gt.1) call ga_zero(g_dens_at(2)) 
-      end if                    ! do_zora .or. do_x2c
+      call x2czora_atguess(rtdb,geom,ao_bas_han,
+     i     ipol, nbf_ao, oskel, ntotel, nclosed,
+     d     do_zora, do_x2c,
+     g     g_dens_at)
 c
 c     == get atomic zora contributions ==
-      if (.not.rtdb_get(rtdb,'zora',mt_log,1,do_zora)) do_zora = .false.
 c
       if (do_zora) then
         if (me.eq.0) then
@@ -880,6 +867,7 @@ c     no movecs available, use svecs
       endif
       if(staticguess) llldb_out=util_statldb(llldb,rtdb)
       call dft_guessout(nmo,nbf_ao,g_gmovecs,g_movecs,ipol)
+cedo   store g_movecs for max_ovl as g_movecs0      
       if (me.eq.0.and.oprint)
      &     write(LuOut,'(2x," Time after variat. SCF: ",f8.1)')
      &     util_wallsec()
diff --git a/src/nwdft/x2c/x2c_utils.F b/src/nwdft/x2c/x2c_utils.F
index 97c9b26142..966bb37648 100644
--- a/src/nwdft/x2c/x2c_utils.F
+++ b/src/nwdft/x2c/x2c_utils.F
@@ -55,3 +55,36 @@ c       optionally, g_x2c_c2u is also allocated and kept.
 
       return
       end
+
+      subroutine x2czora_atguess(rtdb,geom,ao_bas_han,
+     i     ipol, nbf_ao, oskel, ntotel, nclosed,
+     d     do_zora, do_x2c,
+     g     g_dens_at)
+      implicit none
+      integer rtdb,geom,ao_bas_han
+      integer ipol, nbf_ao, oskel, ntotel, nclosed
+      logical do_zora, do_x2c
+      integer g_dens_at(*)
+c
+      logical x2c_noatm
+      external x2c_noatm
+
+c
+c     -------------------------------------------
+c     calculate superposition of atomic densities
+c     if ZORA or X2C functionality is requested
+c     -------------------------------------------
+
+      if ((do_zora .or. do_x2c) .and. .not.x2c_noatm()) then
+        call ga_zero(g_dens_at(1))
+        if (ipol.gt.1) call ga_zero(g_dens_at(2))
+        call guess_dens(rtdb, geom, ao_bas_han, g_dens_at)
+        call dft_quickguess(ipol,nbf_ao,g_dens_at,oskel,
+     N     ntotel,nclosed,
+     D     .false.)
+      else if (do_x2c .and. x2c_noatm()) then
+        call ga_zero(g_dens_at(1))
+        if (ipol.gt.1) call ga_zero(g_dens_at(2))
+      end if                    ! do_zora .or. do_x2c
+      return
+      end

From e4b344a0372c8e7472585ecc2d139ec32df156b6 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 28 Feb 2024 17:31:21 -0800
Subject: [PATCH 264/407] Initial maximum overlap method

---
 QA/doqmtests.mpi                              |    2 +
 .../dft_formaldehyde_mom.nw                   |   38 +
 .../dft_formaldehyde_mom.out                  | 8085 +++++++++++++++++
 src/nwdft/include/cdft.fh                     |    6 +-
 src/nwdft/input_dft/dft_inpana.F              |    6 +
 src/nwdft/input_dft/dft_rdinput.F             |    5 +-
 src/nwdft/scf_dft/dft_canorg.F                |    8 -
 src/nwdft/scf_dft/dft_conv.fh                 |    4 +-
 src/nwdft/scf_dft/dft_diagn.F                 |    4 +-
 src/nwdft/scf_dft/dft_mxovl.F                 |    4 +-
 src/nwdft/scf_dft/dft_scf.F                   |   29 +-
 src/nwdft/so_dft/dft_scf_so.F                 |   13 +-
 12 files changed, 8173 insertions(+), 31 deletions(-)
 create mode 100644 QA/tests/dft_formaldehyde_mom/dft_formaldehyde_mom.nw
 create mode 100644 QA/tests/dft_formaldehyde_mom/dft_formaldehyde_mom.out

diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi
index e6a8d4d93d..a4fd3e9ac6 100755
--- a/QA/doqmtests.mpi
+++ b/QA/doqmtests.mpi
@@ -601,6 +601,8 @@ if [[ ! -z "${BUILD_ELPA}" ]]; then
 ./runtests.mpi.unix procs $np siosi3_elpa
 let "myexit+=$?"
 fi
+./runtests.mpi.unix procs $np dft_formaldehyde_mom
+let "myexit+=$?"
 #--- if we only want quick tests get out now!
 if [[ "$what" == "fast" ]]; then
     echo
diff --git a/QA/tests/dft_formaldehyde_mom/dft_formaldehyde_mom.nw b/QA/tests/dft_formaldehyde_mom/dft_formaldehyde_mom.nw
new file mode 100644
index 0000000000..796bec9fd6
--- /dev/null
+++ b/QA/tests/dft_formaldehyde_mom/dft_formaldehyde_mom.nw
@@ -0,0 +1,38 @@
+start
+
+title "formaldehyde n to pi-star excitation"
+#https://dx.doi.org/10.1021/acs.jctc.0c00502
+geometry
+C  0.00000000  0.00000000   -0.6029850807
+O  0.00000000  0.00000000    0.6053939853
+H  0.00000000  0.934673129  -1.182174761
+H  0.00000000 -0.934673129  -1.182174761
+end
+
+basis spherical
+* library aug-cc-pvtz
+end
+
+
+dft
+ xc hfexch
+ vectors input atomic output form_ground.mos
+end
+
+task dft
+
+dft
+ odft
+ vectors input form_ground.mos swap beta 11 8 output form_excited_mom.mos
+ convergence lshift 0. density 1d-8
+ max_ovl
+end
+
+task dft
+
+dft
+ vectors input form_ground.mos swap beta 11 8 output form_excited_imom.mos
+end
+set dft:imom t
+
+task dft 
\ No newline at end of file
diff --git a/QA/tests/dft_formaldehyde_mom/dft_formaldehyde_mom.out b/QA/tests/dft_formaldehyde_mom/dft_formaldehyde_mom.out
new file mode 100644
index 0000000000..ec3dfd4ca3
--- /dev/null
+++ b/QA/tests/dft_formaldehyde_mom/dft_formaldehyde_mom.out
@@ -0,0 +1,8085 @@
+ argument  1 = /home/edo/nwchem/nwchem-flaccid-fraction/QA/tests/dft_formaldehyde_mom/dft_formaldehyde_mom.nw
+  NWChem w/ OpenMP: maximum threads =    1
+                                         
+                                         
+
+
+             Northwest Computational Chemistry Package (NWChem) 7.2.1
+             --------------------------------------------------------
+
+
+                    Environmental Molecular Sciences Laboratory
+                       Pacific Northwest National Laboratory
+                                Richland, WA 99352
+
+                              Copyright (c) 1994-2022
+                       Pacific Northwest National Laboratory
+                            Battelle Memorial Institute
+
+             NWChem is an open-source computational chemistry package
+                        distributed under the terms of the
+                      Educational Community License (ECL) 2.0
+             A copy of the license is included with this distribution
+                              in the LICENSE.TXT file
+
+                                  ACKNOWLEDGMENT
+                                  --------------
+
+            This software and its documentation were developed at the
+            EMSL at Pacific Northwest National Laboratory, a multiprogram
+            national laboratory, operated for the U.S. Department of Energy
+            by Battelle under Contract Number DE-AC05-76RL01830. Support
+            for this work was provided by the Department of Energy Office
+            of Biological and Environmental Research, Office of Basic
+            Energy Sciences, and the Office of Advanced Scientific Computing.
+
+
+           Job information
+           ---------------
+
+    hostname        = mica
+    program         = /home/edo/nwchem/nwchem-flaccid-fraction/bin/LINUX64/nwchem
+    date            = Wed Feb 28 17:20:23 2024
+
+    compiled        = Wed_Feb_28_17:13:28_2024
+    source          = /home/edo/nwchem/nwchem-flaccid-fraction
+    nwchem branch   = 7.2.1
+    nwchem revision = v7.2.0-beta1-1016-g1539d432fc
+    ga revision     = 5.8.0
+    use scalapack   = T
+    input           = /home/edo/nwchem/nwchem-flaccid-fraction/QA/tests/dft_formaldehyde_mom/dft_formaldehyde_mom.nw
+    prefix          = dft_formaldehyde_mom.
+    data base       = ./dft_formaldehyde_mom.db
+    status          = startup
+    nproc           =        5
+    time left       =     -1s
+
+
+
+           Memory information
+           ------------------
+
+    heap     =     26214396 doubles =      200.0 Mbytes
+    stack    =     26214401 doubles =      200.0 Mbytes
+    global   =     52428800 doubles =      400.0 Mbytes (distinct from heap & stack)
+    total    =    104857597 doubles =      800.0 Mbytes
+    verify   = yes
+    hardfail = no 
+
+
+           Directory information
+           ---------------------
+
+  0 permanent = .
+  0 scratch   = .
+
+
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+                       formaldehyde n to pi-star excitation
+                       ------------------------------------
+
+ Scaling coordinates for geometry "geometry" by  1.889725989
+ (inverse scale =  0.529177249)
+
+ C2V symmetry detected
+
+          ------
+          auto-z
+          ------
+  Looking for out-of-plane bends
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
+
+                             Geometry "geometry" -> ""
+                             -------------------------
+
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 C                    6.0000     0.00000000     0.00000000    -0.53179082
+    2 O                    8.0000     0.00000000     0.00000000     0.67658824
+    3 H                    1.0000     0.00000000     0.93467313    -1.11098050
+    4 H                    1.0000     0.00000000    -0.93467313    -1.11098050
+
+      Atomic Mass 
+      ----------- 
+
+      C                 12.000000
+      O                 15.994910
+      H                  1.007825
+
+
+ Effective nuclear repulsion energy (a.u.)      31.2758098127
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+
+      Symmetry information
+      --------------------
+
+ Group name             C2v       
+ Group number             16
+ Group order               4
+ No. of unique centers     3
+
+      Symmetry unique atoms
+
+     1    2    3
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+
+      Type          Name      I     J     K     L     M      Value
+      ----------- --------  ----- ----- ----- ----- ----- ----------
+    1 Stretch                  1     2                       1.20838
+    2 Stretch                  1     3                       1.09958
+    3 Stretch                  1     4                       1.09958
+    4 Bend                     2     1     3               121.78529
+    5 Bend                     2     1     4               121.78529
+    6 Bend                     3     1     4               116.42942
+    7 Torsion                  2     1     3     4         180.00000
+    8 Torsion                  2     1     4     3         180.00000
+    9 Torsion                  3     1     2     4         180.00000
+   10 Torsion                  2     4     1     3         180.00000
+   11 Torsion                  3     2     1     4         180.00000
+   12 Torsion                  2     3     1     4         180.00000
+
+
+            XYZ format geometry
+            -------------------
+     4
+ geometry
+ C                     0.00000000     0.00000000    -0.53179082
+ O                     0.00000000     0.00000000     0.67658824
+ H                     0.00000000     0.93467313    -1.11098050
+ H                     0.00000000    -0.93467313    -1.11098050
+
+ ==============================================================================
+                                internuclear distances
+ ------------------------------------------------------------------------------
+       center one      |      center two      | atomic units |  angstroms
+ ------------------------------------------------------------------------------
+    2 O                |   1 C                |     2.28351  |     1.20838
+    3 H                |   1 C                |     2.07790  |     1.09958
+    4 H                |   1 C                |     2.07790  |     1.09958
+ ------------------------------------------------------------------------------
+                         number of included internuclear distances:          3
+ ==============================================================================
+
+
+
+ ==============================================================================
+                                 internuclear angles
+ ------------------------------------------------------------------------------
+        center 1       |       center 2       |       center 3       |  degrees
+ ------------------------------------------------------------------------------
+    2 O                |   1 C                |   3 H                |   121.79
+    2 O                |   1 C                |   4 H                |   121.79
+    3 H                |   1 C                |   4 H                |   116.43
+ ------------------------------------------------------------------------------
+                            number of included internuclear angles:          3
+ ==============================================================================
+
+
+
+
+
+ Summary of "ao basis" -> "" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ *                        aug-cc-pvtz                 on all atoms 
+
+
+  xc_inp: hfexch multiplicative factor not found.
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                       formaldehyde n to pi-star excitation
+
+
+                      Basis "ao basis" -> "ao basis" (spherical)
+                      -----
+  C (Carbon)
+  ----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  8.23600000E+03  0.000531
+  1 S  1.23500000E+03  0.004108
+  1 S  2.80800000E+02  0.021087
+  1 S  7.92700000E+01  0.081853
+  1 S  2.55900000E+01  0.234817
+  1 S  8.99700000E+00  0.434401
+  1 S  3.31900000E+00  0.346129
+  1 S  3.64300000E-01 -0.008983
+
+  2 S  8.23600000E+03 -0.000113
+  2 S  1.23500000E+03 -0.000878
+  2 S  2.80800000E+02 -0.004540
+  2 S  7.92700000E+01 -0.018133
+  2 S  2.55900000E+01 -0.055760
+  2 S  8.99700000E+00 -0.126895
+  2 S  3.31900000E+00 -0.170352
+  2 S  3.64300000E-01  0.598684
+
+  3 S  9.05900000E-01  1.000000
+
+  4 S  1.28500000E-01  1.000000
+
+  5 S  4.40200000E-02  1.000000
+
+  6 P  1.87100000E+01  0.014031
+  6 P  4.13300000E+00  0.086866
+  6 P  1.20000000E+00  0.290216
+
+  7 P  3.82700000E-01  1.000000
+
+  8 P  1.20900000E-01  1.000000
+
+  9 P  3.56900000E-02  1.000000
+
+ 10 D  1.09700000E+00  1.000000
+
+ 11 D  3.18000000E-01  1.000000
+
+ 12 D  1.00000000E-01  1.000000
+
+ 13 F  7.61000000E-01  1.000000
+
+ 14 F  2.68000000E-01  1.000000
+
+  O (Oxygen)
+  ----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  1.53300000E+04  0.000508
+  1 S  2.29900000E+03  0.003929
+  1 S  5.22400000E+02  0.020243
+  1 S  1.47300000E+02  0.079181
+  1 S  4.75500000E+01  0.230687
+  1 S  1.67600000E+01  0.433118
+  1 S  6.20700000E+00  0.350260
+  1 S  6.88200000E-01 -0.008154
+
+  2 S  1.53300000E+04 -0.000115
+  2 S  2.29900000E+03 -0.000895
+  2 S  5.22400000E+02 -0.004636
+  2 S  1.47300000E+02 -0.018724
+  2 S  4.75500000E+01 -0.058463
+  2 S  1.67600000E+01 -0.136463
+  2 S  6.20700000E+00 -0.175740
+  2 S  6.88200000E-01  0.603418
+
+  3 S  1.75200000E+00  1.000000
+
+  4 S  2.38400000E-01  1.000000
+
+  5 S  7.37600000E-02  1.000000
+
+  6 P  3.44600000E+01  0.015928
+  6 P  7.74900000E+00  0.099740
+  6 P  2.28000000E+00  0.310492
+
+  7 P  7.15600000E-01  1.000000
+
+  8 P  2.14000000E-01  1.000000
+
+  9 P  5.97400000E-02  1.000000
+
+ 10 D  2.31400000E+00  1.000000
+
+ 11 D  6.45000000E-01  1.000000
+
+ 12 D  2.14000000E-01  1.000000
+
+ 13 F  1.42800000E+00  1.000000
+
+ 14 F  5.00000000E-01  1.000000
+
+  H (Hydrogen)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  3.38700000E+01  0.006068
+  1 S  5.09500000E+00  0.045308
+  1 S  1.15900000E+00  0.202822
+
+  2 S  3.25800000E-01  1.000000
+
+  3 S  1.02700000E-01  1.000000
+
+  4 S  2.52600000E-02  1.000000
+
+  5 P  1.40700000E+00  1.000000
+
+  6 P  3.88000000E-01  1.000000
+
+  7 P  1.02000000E-01  1.000000
+
+  8 D  1.05700000E+00  1.000000
+
+  9 D  2.47000000E-01  1.000000
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                        aug-cc-pvtz               14       46   5s4p3d2f
+ O                        aug-cc-pvtz               14       46   5s4p3d2f
+ H                        aug-cc-pvtz                9       23   4s3p2d
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                        aug-cc-pvtz               14       46   5s4p3d2f
+ O                        aug-cc-pvtz               14       46   5s4p3d2f
+ H                        aug-cc-pvtz                9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+
+        a1         54
+        a2         17
+        b1         29
+        b2         38
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     4
+          No. of electrons :    16
+           Alpha electrons :     8
+            Beta electrons :     8
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          AO basis - number of functions:   138
+                     number of shells:    46
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                     Hartree-Fock (Exact) Exchange  1.000          
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+      Superposition of Atomic Density Guess
+      -------------------------------------
+
+ Sum of atomic energies:        -113.45156645
+
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =    -114.126561
+ 1-e energy   =    -215.961619
+ 2-e energy   =      70.559247
+ HOMO         =      -0.335729
+ LUMO         =      -0.051982
+
+
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+
+  Numbering of irreducible representations: 
+
+     1 a1          2 a2          3 b1          4 b2      
+
+  Orbital symmetries:
+
+     1 a1          2 a1          3 a1          4 a1          5 b2      
+     6 a1          7 b1          8 b2          9 b1         10 a1      
+    11 b2         12 a1         13 b1         14 a1         15 b2      
+    16 a1         17 b1         18 b2      
+
+   Time after variat. SCF:      0.6
+   Time prior to 1st pass:      0.6
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       26.21            26210476
+          Stack Space remaining (MW):       26.21            26213564
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -113.8412154898 -1.45D+02  3.14D-03  6.15D-01     1.3
+ d= 0,ls=0.0,diis     2   -113.8740071087 -3.28D-02  1.41D-03  4.59D-01     2.0
+ d= 0,ls=0.0,diis     3   -113.9126858419 -3.87D-02  3.68D-04  3.47D-03     2.8
+ d= 0,ls=0.0,diis     4   -113.9134788533 -7.93D-04  1.35D-04  4.73D-04     3.5
+ d= 0,ls=0.0,diis     5   -113.9136110874 -1.32D-04  7.30D-05  9.26D-05     4.2
+  Resetting Diis
+ d= 0,ls=0.0,diis     6   -113.9136506937 -3.96D-05  2.49D-05  1.39D-05     5.0
+ d= 0,ls=0.0,diis     7   -113.9136545994 -3.91D-06  3.46D-06  2.72D-07     5.7
+ d= 0,ls=0.0,diis     8   -113.9136546568 -5.74D-08  1.31D-06  5.55D-08     6.4
+
+
+         Total DFT energy =     -113.913654656778
+      One electron energy =     -217.325684544070
+           Coulomb energy =       86.222307309806
+    Exchange-Corr. energy =      -14.086087235177
+ Nuclear repulsion energy =       31.275809812664
+
+ Numeric. integr. density =        0.000000000000
+
+     Total iterative time =      5.9s
+
+
+
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1                5.0          5.0
+                     a2                0.0          0.0
+                     b1                1.0          1.0
+                     b2                2.0          2.0
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-2.057889D+01  Symmetry=a1
+              MO Center=  7.4D-27, -5.3D-18,  6.8D-01, r^2= 1.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.975009  2 O  s                 49      0.043582  2 O  s          
+
+ Vector    2  Occ=2.000000D+00  E=-1.134249D+01  Symmetry=a1
+              MO Center=  1.4D-19, -6.1D-17, -5.3D-01, r^2= 2.7D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.979057  1 C  s                  3      0.041524  1 C  s          
+
+ Vector    3  Occ=2.000000D+00  E=-1.405141D+00  Symmetry=a1
+              MO Center= -7.2D-33,  2.8D-18,  3.5D-01, r^2= 4.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.468885  2 O  s                 50      0.254304  2 O  s          
+     2      0.246951  1 C  s                  4      0.129174  1 C  s          
+    49      0.121604  2 O  s                 57     -0.101472  2 O  pz         
+     8      0.099828  1 C  pz                54     -0.075763  2 O  pz         
+    11      0.071012  1 C  pz                 3      0.052215  1 C  s          
+
+ Vector    4  Occ=2.000000D+00  E=-8.724556D-01  Symmetry=a1
+              MO Center=  1.0D-32, -2.5D-17, -6.0D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.400973  1 C  s                  4      0.311282  1 C  s          
+    48     -0.220465  2 O  s                 50     -0.211281  2 O  s          
+    11     -0.123034  1 C  pz                94      0.106554  3 H  s          
+   117      0.106554  4 H  s                 93      0.105916  3 H  s          
+   116      0.105916  4 H  s                  8     -0.097822  1 C  pz         
+
+ Vector    5  Occ=2.000000D+00  E=-6.952931D-01  Symmetry=b2
+              MO Center=  3.6D-17, -3.0D-16, -3.3D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.299333  1 C  py                56      0.237912  2 O  py         
+     7      0.221204  1 C  py                53      0.188624  2 O  py         
+    59      0.162814  2 O  py                13      0.129196  1 C  py         
+    94      0.114723  3 H  s                117     -0.114723  4 H  s          
+    93      0.109190  3 H  s                116     -0.109190  4 H  s          
+
+ Vector    6  Occ=2.000000D+00  E=-6.519388D-01  Symmetry=a1
+              MO Center=  1.3D-15, -1.8D-16,  3.9D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    57      0.352278  2 O  pz                54      0.287082  2 O  pz         
+    50      0.235836  2 O  s                 11     -0.228628  1 C  pz         
+     8     -0.205477  1 C  pz                60      0.200964  2 O  pz         
+    48      0.176737  2 O  s                  4      0.088432  1 C  s          
+    14     -0.084946  1 C  pz                94      0.079667  3 H  s          
+
+ Vector    7  Occ=2.000000D+00  E=-5.361787D-01  Symmetry=b1
+              MO Center= -3.1D-16, -2.9D-17,  2.8D-01, r^2= 9.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    55      0.355028  2 O  px                52      0.273751  2 O  px         
+    58      0.252542  2 O  px                 9      0.232961  1 C  px         
+     6      0.175844  1 C  px                12      0.120816  1 C  px         
+    26     -0.035931  1 C  d  1              72      0.030776  2 O  d  1       
+    61      0.025282  2 O  px         
+
+ Vector    8  Occ=2.000000D+00  E=-4.442415D-01  Symmetry=b2
+              MO Center=  2.4D-17, -1.2D-16,  6.0D-02, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    56      0.387321  2 O  py                53      0.307438  2 O  py         
+    59      0.308038  2 O  py                13     -0.238794  1 C  py         
+    10     -0.151346  1 C  py                94     -0.141370  3 H  s          
+   117      0.141370  4 H  s                 93     -0.105770  3 H  s          
+   116      0.105770  4 H  s                  7     -0.104674  1 C  py         
+
+ Vector    9  Occ=0.000000D+00  E= 2.620473D-02  Symmetry=a1
+              MO Center=  1.2D-17,  2.9D-16, -2.2D+00, r^2= 1.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      4.373241  1 C  s                  4      2.808319  1 C  s          
+    96     -1.645757  3 H  s                119     -1.645757  4 H  s          
+    95     -1.470097  3 H  s                118     -1.470097  4 H  s          
+    51     -1.431132  2 O  s                 63      0.353151  2 O  pz         
+   104      0.331616  3 H  py               127     -0.331616  4 H  py         
+
+ Vector   10  Occ=0.000000D+00  E= 4.164415D-02  Symmetry=b2
+              MO Center= -1.7D-29, -2.0D-15, -2.0D+00, r^2= 2.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    96      5.240092  3 H  s                119     -5.240092  4 H  s          
+    16     -2.556079  1 C  py                95      1.934045  3 H  s          
+   118     -1.934045  4 H  s                 13     -1.498152  1 C  py         
+    62      0.446544  2 O  py               105      0.384068  3 H  pz         
+   128     -0.384068  4 H  pz               104     -0.358860  3 H  py         
+
+ Vector   11  Occ=0.000000D+00  E= 6.225166D-02  Symmetry=b1
+              MO Center=  5.7D-17, -2.8D-17, -1.0D+00, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      1.422888  1 C  px                61     -0.705885  2 O  px         
+    12      0.314958  1 C  px                55     -0.143598  2 O  px         
+   103     -0.138497  3 H  px               126     -0.138497  4 H  px         
+     9      0.122262  1 C  px                58     -0.114323  2 O  px         
+    52     -0.109277  2 O  px                 6      0.068531  1 C  px         
+
+ Vector   12  Occ=0.000000D+00  E= 7.647687D-02  Symmetry=a1
+              MO Center= -8.9D-17, -9.1D-17,  3.4D-01, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51      3.857504  2 O  s                 17     -2.086987  1 C  pz         
+    14     -1.707711  1 C  pz                95     -1.602532  3 H  s          
+   118     -1.602532  4 H  s                 50      0.843245  2 O  s          
+     5     -0.753473  1 C  s                 30     -0.653507  1 C  d  0       
+    96     -0.425482  3 H  s                119     -0.425482  4 H  s          
+
+ Vector   13  Occ=0.000000D+00  E= 1.288367D-01  Symmetry=b1
+              MO Center=  2.3D-15,  7.9D-15, -1.8D-01, r^2= 6.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.931853  1 C  px               103     -0.549343  3 H  px         
+   126     -0.549343  4 H  px                58      0.342587  2 O  px         
+     9     -0.268726  1 C  px                 6     -0.203560  1 C  px         
+    55      0.182800  2 O  px                61      0.144881  2 O  px         
+    52      0.139368  2 O  px                31      0.125772  1 C  d  1       
+
+ Vector   14  Occ=0.000000D+00  E= 1.328924D-01  Symmetry=a1
+              MO Center= -2.4D-15, -2.2D-14, -1.8D+00, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5     11.245663  1 C  s                  4      7.113401  1 C  s          
+    51     -4.618099  2 O  s                 95     -4.058414  3 H  s          
+   118     -4.058414  4 H  s                 96     -2.368307  3 H  s          
+   119     -2.368307  4 H  s                 63      1.222367  2 O  pz         
+    50     -0.940464  2 O  s                104      0.827205  3 H  py         
+
+ Vector   15  Occ=0.000000D+00  E= 1.334774D-01  Symmetry=b2
+              MO Center=  1.3D-27, -1.9D-14, -8.0D-01, r^2= 1.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    96      6.409324  3 H  s                119     -6.409324  4 H  s          
+    95      5.766774  3 H  s                118     -5.766774  4 H  s          
+    16     -5.455282  1 C  py                13     -3.848789  1 C  py         
+    29      1.008147  1 C  d -1             104     -0.817885  3 H  py         
+   127     -0.817885  4 H  py               105      0.586826  3 H  pz         
+
+ Vector   16  Occ=0.000000D+00  E= 1.744207D-01  Symmetry=a1
+              MO Center=  5.2D-16,  8.6D-17,  9.2D-01, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51      3.569596  2 O  s                 63     -2.831191  2 O  pz         
+    14     -2.550599  1 C  pz                95     -2.247975  3 H  s          
+   118     -2.247975  4 H  s                  4      1.895598  1 C  s          
+     5     -1.812476  1 C  s                104      1.473761  3 H  py         
+   127     -1.473761  4 H  py                30      0.759892  1 C  d  0       
+
+ Vector   17  Occ=0.000000D+00  E= 1.981115D-01  Symmetry=b2
+              MO Center=  5.2D-29, -8.1D-15, -1.7D-01, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    96     -3.301689  3 H  s                119      3.301689  4 H  s          
+    16      3.202972  1 C  py                62     -3.184469  2 O  py         
+    29      2.432599  1 C  d -1              95      1.502612  3 H  s          
+   118     -1.502612  4 H  s                105     -1.270615  3 H  pz         
+   128      1.270615  4 H  pz                59     -0.826050  2 O  py         
+
+ Vector   18  Occ=0.000000D+00  E= 2.117913D-01  Symmetry=b1
+              MO Center=  7.2D-18,  6.4D-17,  8.9D-01, r^2= 9.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    61      2.925610  2 O  px                15     -1.492381  1 C  px         
+    31      1.044185  1 C  d  1              12     -0.578255  1 C  px         
+    77      0.424915  2 O  d  1             103     -0.315048  3 H  px         
+   126     -0.315048  4 H  px                58      0.279430  2 O  px         
+    26      0.233329  1 C  d  1              55     -0.130963  2 O  px         
+
+ Vector   19  Occ=0.000000D+00  E= 2.173433D-01  Symmetry=a1
+              MO Center= -1.3D-15,  1.3D-15, -7.0D-01, r^2= 7.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      4.969297  1 C  s                 51     -2.467439  2 O  s          
+   104      1.248873  3 H  py               127     -1.248873  4 H  py         
+    50     -1.214242  2 O  s                 63      1.106794  2 O  pz         
+    30      1.001522  1 C  d  0              94     -0.652130  3 H  s          
+   117     -0.652130  4 H  s                 14      0.505826  1 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 2.540616D-01  Symmetry=a2
+              MO Center= -1.0D-16, -2.3D-15, -1.3D+00, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   103      1.753726  3 H  px               126     -1.753726  4 H  px         
+    28     -0.555372  1 C  d -2              23     -0.277595  1 C  d -2       
+   111     -0.221056  3 H  d -2             134     -0.221056  4 H  d -2       
+    41      0.144642  1 C  f -2             100      0.140543  3 H  px         
+   123     -0.140543  4 H  px               114     -0.116640  3 H  d  1       
+
+ Vector   21  Occ=0.000000D+00  E= 2.560570D-01  Symmetry=a1
+              MO Center=  1.5D-16, -1.6D-13, -2.8D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51      4.808788  2 O  s                 14     -3.750641  1 C  pz         
+    17     -2.439785  1 C  pz                95     -1.704494  3 H  s          
+   118     -1.704494  4 H  s                 50      1.252468  2 O  s          
+    63      1.013017  2 O  pz                30     -0.953365  1 C  d  0       
+     5     -0.763859  1 C  s                105      0.716388  3 H  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 2.812393D-01  Symmetry=b2
+              MO Center= -2.0D-16, -1.5D-13, -3.2D-01, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95      5.414842  3 H  s                118     -5.414842  4 H  s          
+    16      4.309524  1 C  py                62     -3.311176  2 O  py         
+    96     -2.838363  3 H  s                119      2.838363  4 H  s          
+    13     -2.661424  1 C  py               104     -2.433447  3 H  py         
+   127     -2.433447  4 H  py               105      2.134569  3 H  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 3.203389D-01  Symmetry=b1
+              MO Center=  1.2D-16,  9.5D-16, -1.1D+00, r^2= 8.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      3.875494  1 C  px               103     -2.635516  3 H  px         
+   126     -2.635516  4 H  px                15      1.303146  1 C  px         
+    31      0.756820  1 C  d  1              61     -0.489270  2 O  px         
+     9      0.424866  1 C  px                58     -0.409692  2 O  px         
+   111      0.286235  3 H  d -2             134     -0.286235  4 H  d -2       
+
+ Vector   24  Occ=0.000000D+00  E= 3.381148D-01  Symmetry=b2
+              MO Center=  2.1D-29,  1.6D-13, -9.7D-01, r^2= 9.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      4.243264  1 C  py                96     -3.514703  3 H  s          
+   119      3.514703  4 H  s                 13      2.796513  1 C  py         
+   104     -2.384153  3 H  py               127     -2.384153  4 H  py         
+   105     -1.500916  3 H  pz               128      1.500916  4 H  pz         
+    95     -1.056637  3 H  s                118      1.056637  4 H  s          
+
+ Vector   25  Occ=0.000000D+00  E= 3.391273D-01  Symmetry=a1
+              MO Center=  6.3D-17,  4.7D-14, -5.7D-03, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51     14.121088  2 O  s                  5     -6.759287  1 C  s          
+    95     -5.964849  3 H  s                118     -5.964849  4 H  s          
+   105     -4.746680  3 H  pz               128     -4.746680  4 H  pz         
+    30     -4.185818  1 C  d  0              63     -4.023226  2 O  pz         
+    32     -2.990750  1 C  d  2               4      2.711369  1 C  s          
+
+ Vector   26  Occ=0.000000D+00  E= 3.589347D-01  Symmetry=a1
+              MO Center= -3.0D-15,  2.6D-13, -7.7D-01, r^2= 9.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5     11.112133  1 C  s                  4     10.664910  1 C  s          
+    95     -6.600319  3 H  s                118     -6.600319  4 H  s          
+    51     -5.313983  2 O  s                 32     -2.223232  1 C  d  2       
+    14     -2.083364  1 C  pz                50     -1.728876  2 O  s          
+    94     -1.708642  3 H  s                117     -1.708642  4 H  s          
+
+ Vector   27  Occ=0.000000D+00  E= 3.880567D-01  Symmetry=a1
+              MO Center= -3.9D-17, -1.4D-14, -1.3D+00, r^2= 8.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     20.333609  1 C  s                 95    -11.024482  3 H  s          
+   118    -11.024482  4 H  s                  5      5.404934  1 C  s          
+    14     -3.562644  1 C  pz               104      3.522237  3 H  py         
+   127     -3.522237  4 H  py               105     -2.822619  3 H  pz         
+   128     -2.822619  4 H  pz                94     -1.648004  3 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 3.898158D-01  Symmetry=a2
+              MO Center=  9.8D-14, -1.5D-12, -5.0D-01, r^2= 7.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      3.619364  1 C  d -2             103     -3.493081  3 H  px         
+   126      3.493081  4 H  px                23      0.278847  1 C  d -2       
+   111      0.248431  3 H  d -2             134      0.248431  4 H  d -2       
+   114      0.225399  3 H  d  1             137     -0.225399  4 H  d  1       
+   100     -0.202743  3 H  px               123      0.202743  4 H  px         
+
+ Vector   29  Occ=0.000000D+00  E= 3.959382D-01  Symmetry=b2
+              MO Center= -9.9D-14, -8.2D-13, -1.0D+00, r^2= 9.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95     27.236925  3 H  s                118    -27.236925  4 H  s          
+    13    -17.255275  1 C  py               104     -7.698740  3 H  py         
+   127     -7.698740  4 H  py                29      3.395970  1 C  d -1       
+   105      3.225011  3 H  pz               128     -3.225011  4 H  pz         
+    96      2.579276  3 H  s                119     -2.579276  4 H  s          
+
+ Vector   30  Occ=0.000000D+00  E= 4.187972D-01  Symmetry=b1
+              MO Center= -2.3D-15,  1.6D-12, -3.8D-01, r^2= 6.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      2.949074  1 C  d  1              61      1.979158  2 O  px         
+    58      1.966550  2 O  px               103     -1.319191  3 H  px         
+   126     -1.319191  4 H  px                77      0.632841  2 O  d  1       
+    26      0.499193  1 C  d  1              15     -0.428382  1 C  px         
+    12     -0.327030  1 C  px                44      0.295188  1 C  f  1       
+
+ Vector   31  Occ=0.000000D+00  E= 4.824796D-01  Symmetry=a1
+              MO Center=  7.8D-16,  2.2D-12, -7.9D-01, r^2= 7.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      7.843381  1 C  s                 30     -5.635183  1 C  d  0       
+   105     -4.746399  3 H  pz               128     -4.746399  4 H  pz         
+    95     -4.708849  3 H  s                118     -4.708849  4 H  s          
+    14      4.303667  1 C  pz                32     -3.391758  1 C  d  2       
+     5      2.897243  1 C  s                 60      2.460647  2 O  pz         
+
+ Vector   32  Occ=0.000000D+00  E= 4.986593D-01  Symmetry=b2
+              MO Center= -7.7D-16, -2.4D-12, -5.0D-01, r^2= 6.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29      5.211450  1 C  d -1             105     -2.869878  3 H  pz         
+   128      2.869878  4 H  pz                59     -2.110379  2 O  py         
+    95      2.091826  3 H  s                118     -2.091826  4 H  s          
+    62     -1.999329  2 O  py                96     -1.147923  3 H  s          
+   119      1.147923  4 H  s                 16      1.141681  1 C  py         
+
+ Vector   33  Occ=0.000000D+00  E= 5.621640D-01  Symmetry=b1
+              MO Center= -7.8D-16, -3.8D-14, -6.4D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      5.936019  1 C  px               103     -1.854189  3 H  px         
+   126     -1.854189  4 H  px                58     -1.712052  2 O  px         
+    77     -1.141750  2 O  d  1              61     -1.035928  2 O  px         
+    26     -0.486074  1 C  d  1              15      0.421275  1 C  px         
+    44     -0.382051  1 C  f  1             100     -0.337294  3 H  px         
+
+ Vector   34  Occ=0.000000D+00  E= 5.674537D-01  Symmetry=a1
+              MO Center=  2.7D-16,  4.0D-13, -5.4D-01, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51     10.205192  2 O  s                 14     -7.057647  1 C  pz         
+    95     -5.673846  3 H  s                118     -5.673846  4 H  s          
+    50      5.612512  2 O  s                 30     -4.548468  1 C  d  0       
+     4     -3.235922  1 C  s                105     -2.024023  3 H  pz         
+   128     -2.024023  4 H  pz                32     -1.780123  1 C  d  2       
+
+ Vector   35  Occ=0.000000D+00  E= 6.697336D-01  Symmetry=a1
+              MO Center=  3.5D-16,  1.3D-11, -3.3D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     13.173675  1 C  s                 95     -7.548082  3 H  s          
+   118     -7.548082  4 H  s                 51      5.939538  2 O  s          
+    30     -5.444229  1 C  d  0              14     -5.304940  1 C  pz         
+   105     -3.378696  3 H  pz               128     -3.378696  4 H  pz         
+    32     -3.291087  1 C  d  2              94     -2.271140  3 H  s          
+
+ Vector   36  Occ=0.000000D+00  E= 6.769128D-01  Symmetry=b2
+              MO Center=  1.2D-15, -1.3D-11, -3.7D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13     11.599603  1 C  py                95    -11.402940  3 H  s          
+   118     11.402940  4 H  s                 59     -4.183445  2 O  py         
+    16      3.471033  1 C  py                62     -2.789505  2 O  py         
+    96     -2.645342  3 H  s                119      2.645342  4 H  s          
+   104      2.377480  3 H  py               127      2.377480  4 H  py         
+
+ Vector   37  Occ=0.000000D+00  E= 7.220986D-01  Symmetry=a1
+              MO Center=  6.2D-16, -4.2D-15,  4.5D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51      5.879252  2 O  s                  5     -3.210647  1 C  s          
+     4     -3.053470  1 C  s                 50      2.253297  2 O  s          
+    63     -2.082148  2 O  pz                14     -2.055285  1 C  pz         
+    30     -1.514644  1 C  d  0             105     -1.257140  3 H  pz         
+   128     -1.257140  4 H  pz                95     -1.071274  3 H  s          
+
+ Vector   38  Occ=0.000000D+00  E= 7.640534D-01  Symmetry=b2
+              MO Center=  4.4D-16,  7.6D-13, -6.0D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95    -28.253838  3 H  s                118     28.253838  4 H  s          
+    13     26.051607  1 C  py               104      4.763448  3 H  py         
+   127      4.763448  4 H  py               105     -4.058649  3 H  pz         
+   128      4.058649  4 H  pz                29     -3.688249  1 C  d -1       
+    16      2.651397  1 C  py                59     -2.642022  2 O  py         
+
+ Vector   39  Occ=0.000000D+00  E= 8.185598D-01  Symmetry=a2
+              MO Center=  1.2D-15,  2.4D-13, -6.3D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      1.204164  1 C  d -2              28     -1.158031  1 C  d -2       
+    74      1.005691  2 O  d -2             111      0.872659  3 H  d -2       
+   134      0.872659  4 H  d -2              41     -0.727437  1 C  f -2       
+   100     -0.344896  3 H  px               123      0.344896  4 H  px         
+   114      0.233331  3 H  d  1             137     -0.233331  4 H  d  1       
+
+ Vector   40  Occ=0.000000D+00  E= 8.342796D-01  Symmetry=b1
+              MO Center=  6.5D-14,  5.0D-13,  7.0D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    61      1.629576  2 O  px                31      1.522473  1 C  d  1       
+    77      1.489588  2 O  d  1             103     -0.792708  3 H  px         
+   126     -0.792708  4 H  px                15     -0.570233  1 C  px         
+    58      0.536177  2 O  px                 9     -0.517943  1 C  px         
+    26      0.505920  1 C  d  1             111      0.492307  3 H  d -2       
+
+ Vector   41  Occ=0.000000D+00  E= 8.422862D-01  Symmetry=a1
+              MO Center= -7.8D-14,  9.7D-14, -6.1D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     32.901027  1 C  s                 95    -11.898498  3 H  s          
+   118    -11.898498  4 H  s                  5      8.185296  1 C  s          
+    51     -5.937182  2 O  s                 50     -5.462142  2 O  s          
+    14     -5.406312  1 C  pz                94     -3.991290  3 H  s          
+   117     -3.991290  4 H  s                104      3.951861  3 H  py         
+
+ Vector   42  Occ=0.000000D+00  E= 8.566551D-01  Symmetry=a1
+              MO Center=  1.3D-14, -1.7D-13, -1.6D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     17.816055  1 C  s                 95     -9.829287  3 H  s          
+   118     -9.829287  4 H  s                  5      6.516682  1 C  s          
+    14     -5.342904  1 C  pz                32     -3.555943  1 C  d  2       
+    94     -3.096532  3 H  s                117     -3.096532  4 H  s          
+    60      1.688444  2 O  pz                30     -1.616795  1 C  d  0       
+
+ Vector   43  Occ=0.000000D+00  E= 8.760756D-01  Symmetry=a2
+              MO Center= -1.5D-14, -4.8D-13,  3.6D-02, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      2.654051  1 C  d -2             103     -2.631738  3 H  px         
+   126      2.631738  4 H  px                74     -1.478144  2 O  d -2       
+    23      0.803426  1 C  d -2             111      0.482006  3 H  d -2       
+   134      0.482006  4 H  d -2             114      0.430328  3 H  d  1       
+   137     -0.430328  4 H  d  1             100     -0.105348  3 H  px         
+
+ Vector   44  Occ=0.000000D+00  E= 8.823840D-01  Symmetry=b2
+              MO Center=  1.3D-14,  8.9D-13, -2.6D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95     -3.846540  3 H  s                118      3.846540  4 H  s          
+    13      3.603530  1 C  py                59     -1.858622  2 O  py         
+   104      1.840359  3 H  py               127      1.840359  4 H  py         
+    75      1.811524  2 O  d -1              24      1.007536  1 C  d -1       
+    16     -0.871943  1 C  py                96      0.701169  3 H  s          
+
+ Vector   45  Occ=0.000000D+00  E= 9.277005D-01  Symmetry=b2
+              MO Center=  2.7D-16,  7.4D-13, -7.7D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95     20.485489  3 H  s                118    -20.485489  4 H  s          
+    13    -16.161793  1 C  py               104     -5.816378  3 H  py         
+   127     -5.816378  4 H  py                94      3.433653  3 H  s          
+   117     -3.433653  4 H  s                 59      2.942877  2 O  py         
+    29      2.374904  1 C  d -1              42     -2.142570  1 C  f -1       
+
+ Vector   46  Occ=0.000000D+00  E= 9.339981D-01  Symmetry=b1
+              MO Center=  2.4D-15, -4.1D-13, -1.2D+00, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      2.562372  1 C  px               103     -1.798738  3 H  px         
+   126     -1.798738  4 H  px                26      1.175207  1 C  d  1       
+   111      0.835224  3 H  d -2             134     -0.835224  4 H  d -2       
+   114      0.752610  3 H  d  1             137      0.752610  4 H  d  1       
+    15      0.702786  1 C  px                58      0.678197  2 O  px         
+
+ Vector   47  Occ=0.000000D+00  E= 9.397155D-01  Symmetry=a1
+              MO Center= -1.1D-15,  5.5D-13, -6.6D-01, r^2= 5.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     15.898129  1 C  s                 95     -8.993648  3 H  s          
+   118     -8.993648  4 H  s                 51      7.236859  2 O  s          
+    94     -4.105615  3 H  s                117     -4.105615  4 H  s          
+   105     -3.689092  3 H  pz               128     -3.689092  4 H  pz         
+    14     -3.322699  1 C  pz                60     -2.851776  2 O  pz         
+
+ Vector   48  Occ=0.000000D+00  E= 9.789840D-01  Symmetry=b1
+              MO Center= -3.3D-15,  6.2D-13, -5.0D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      2.088821  1 C  px                77     -1.522817  2 O  d  1       
+    31      1.260260  1 C  d  1              58     -1.265427  2 O  px         
+   114     -0.987982  3 H  d  1             137     -0.987982  4 H  d  1       
+   103     -0.911624  3 H  px               126     -0.911624  4 H  px         
+    44     -0.631381  1 C  f  1             111      0.551067  3 H  d -2       
+
+ Vector   49  Occ=0.000000D+00  E= 1.001054D+00  Symmetry=a1
+              MO Center= -5.5D-16,  5.4D-13, -9.2D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51      3.227881  2 O  s                 60     -3.032530  2 O  pz         
+    50      2.593196  2 O  s                  4     -2.366420  1 C  s          
+    30      1.639527  1 C  d  0              63     -1.325009  2 O  pz         
+     5     -1.239236  1 C  s                 11     -1.135867  1 C  pz         
+    25     -1.100107  1 C  d  0             113     -1.030209  3 H  d  0       
+
+ Vector   50  Occ=0.000000D+00  E= 1.021038D+00  Symmetry=a2
+              MO Center= -4.5D-15, -6.5D-13, -9.0D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   103     -1.678957  3 H  px               126      1.678957  4 H  px         
+    28      1.635994  1 C  d -2             114      1.065291  3 H  d  1       
+   137     -1.065291  4 H  d  1             100     -0.456048  3 H  px         
+   123      0.456048  4 H  px                23      0.388666  1 C  d -2       
+    74      0.368043  2 O  d -2              41     -0.343295  1 C  f -2       
+
+ Vector   51  Occ=0.000000D+00  E= 1.023802D+00  Symmetry=b2
+              MO Center=  4.6D-15, -6.6D-12, -1.3D+00, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    59     -3.189587  2 O  py                13      2.998681  1 C  py         
+    95      2.585606  3 H  s                118     -2.585606  4 H  s          
+    10     -2.449313  1 C  py               104     -2.178913  3 H  py         
+   127     -2.178913  4 H  py                94      1.820838  3 H  s          
+   117     -1.820838  4 H  s                 24      1.698475  1 C  d -1       
+
+ Vector   52  Occ=0.000000D+00  E= 1.037378D+00  Symmetry=a1
+              MO Center=  8.0D-15, -2.2D-12,  3.9D-01, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     11.145344  1 C  s                 51     -7.712187  2 O  s          
+    14      7.646001  1 C  pz                50     -6.582149  2 O  s          
+     5      4.060981  1 C  s                 60      2.849245  2 O  pz         
+    25      1.295014  1 C  d  0              94     -1.180154  3 H  s          
+   117     -1.180154  4 H  s                105     -1.057050  3 H  pz         
+
+ Vector   53  Occ=0.000000D+00  E= 1.068441D+00  Symmetry=a1
+              MO Center=  8.9D-16,  4.1D-12, -9.3D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     11.291520  1 C  s                 94     -3.740231  3 H  s          
+   117     -3.740231  4 H  s                 95     -3.581546  3 H  s          
+   118     -3.581546  4 H  s                 50     -2.457179  2 O  s          
+    27     -1.470755  1 C  d  2             115     -1.297550  3 H  d  2       
+   138     -1.297550  4 H  d  2              43      1.213702  1 C  f  0       
+
+ Vector   54  Occ=0.000000D+00  E= 1.082476D+00  Symmetry=b1
+              MO Center= -1.3D-15,  4.2D-15, -2.1D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    58      4.177610  2 O  px                31      1.904466  1 C  d  1       
+    77      1.337669  2 O  d  1              44      1.172175  1 C  f  1       
+    26      1.074920  1 C  d  1              12     -0.918053  1 C  px         
+   103     -0.915471  3 H  px               126     -0.915471  4 H  px         
+    61      0.668522  2 O  px                55     -0.536340  2 O  px         
+
+ Vector   55  Occ=0.000000D+00  E= 1.099413D+00  Symmetry=a2
+              MO Center=  1.7D-15, -2.2D-14, -9.5D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   111      1.339659  3 H  d -2             134      1.339659  4 H  d -2       
+   100     -0.852400  3 H  px               123      0.852400  4 H  px         
+    41     -0.810565  1 C  f -2             103     -0.788981  3 H  px         
+   126      0.788981  4 H  px                74      0.555389  2 O  d -2       
+    28      0.181936  1 C  d -2             114     -0.111144  3 H  d  1       
+
+ Vector   56  Occ=0.000000D+00  E= 1.101866D+00  Symmetry=b2
+              MO Center= -1.9D-15,  1.0D-12, -3.3D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95      8.398287  3 H  s                118     -8.398287  4 H  s          
+    13     -6.113540  1 C  py                29      4.833593  1 C  d -1       
+    94      2.079171  3 H  s                117     -2.079171  4 H  s          
+   104     -1.433780  3 H  py               127     -1.433780  4 H  py         
+   105     -1.339601  3 H  pz               128      1.339601  4 H  pz         
+
+ Vector   57  Occ=0.000000D+00  E= 1.259160D+00  Symmetry=b1
+              MO Center= -8.5D-16,  2.2D-13, -6.1D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      2.399203  1 C  px                58     -1.864636  2 O  px         
+     9      1.430476  1 C  px                77     -1.154110  2 O  d  1       
+    26     -0.821735  1 C  d  1              46     -0.730975  1 C  f  3       
+   111      0.646545  3 H  d -2             134     -0.646545  4 H  d -2       
+   103     -0.606283  3 H  px               126     -0.606283  4 H  px         
+
+ Vector   58  Occ=0.000000D+00  E= 1.265266D+00  Symmetry=a1
+              MO Center=  2.9D-16, -1.1D-13, -2.6D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      4.993081  1 C  d  0              60     -4.532212  2 O  pz         
+    11     -3.582476  1 C  pz                95      3.247810  3 H  s          
+   118      3.247810  4 H  s                 94     -3.186841  3 H  s          
+   117     -3.186841  4 H  s                105      2.981606  3 H  pz         
+   128      2.981606  4 H  pz                32      2.583456  1 C  d  2       
+
+ Vector   59  Occ=0.000000D+00  E= 1.304757D+00  Symmetry=b2
+              MO Center= -7.3D-17,  7.5D-13, -1.3D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13     11.992869  1 C  py                95     -8.975190  3 H  s          
+   118      8.975190  4 H  s                 59     -7.256538  2 O  py         
+    75      3.267514  2 O  d -1              24      2.597563  1 C  d -1       
+   105     -2.192797  3 H  pz               128      2.192797  4 H  pz         
+    42      1.839965  1 C  f -1             104      1.468239  3 H  py         
+
+ Vector   60  Occ=0.000000D+00  E= 1.370381D+00  Symmetry=a1
+              MO Center=  2.5D-16,  1.4D-13, -7.7D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      5.888851  1 C  s                 50     -4.380599  2 O  s          
+    51     -3.596673  2 O  s                  5      2.331153  1 C  s          
+    43      1.326494  1 C  f  0              60      1.264987  2 O  pz         
+    30      1.245300  1 C  d  0             105      1.240256  3 H  pz         
+   128      1.240256  4 H  pz               113      1.057181  3 H  d  0       
+
+ Vector   61  Occ=0.000000D+00  E= 1.389284D+00  Symmetry=b1
+              MO Center=  7.8D-17, -4.4D-15, -5.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      4.860420  1 C  px                58     -3.469263  2 O  px         
+    77     -1.787976  2 O  d  1              26     -1.701908  1 C  d  1       
+     9      1.353563  1 C  px                46      1.297269  1 C  f  3       
+   100     -0.961516  3 H  px               123     -0.961516  4 H  px         
+    61     -0.927338  2 O  px               103     -0.902675  3 H  px         
+
+ Vector   62  Occ=0.000000D+00  E= 1.457585D+00  Symmetry=a1
+              MO Center= -1.5D-17, -5.0D-13, -2.3D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50     -6.500059  2 O  s                 14      5.965936  1 C  pz         
+    51     -5.125367  2 O  s                 95      4.520492  3 H  s          
+   118      4.520492  4 H  s                 60      2.254750  2 O  pz         
+    43      1.910767  1 C  f  0              11      1.814284  1 C  pz         
+    63      1.351780  2 O  pz                32      1.229135  1 C  d  2       
+
+ Vector   63  Occ=0.000000D+00  E= 1.477126D+00  Symmetry=b2
+              MO Center= -1.7D-15, -4.5D-13, -4.0D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13     12.393718  1 C  py                95    -11.920945  3 H  s          
+   118     11.920945  4 H  s                 59     -5.737268  2 O  py         
+   104      3.181515  3 H  py               127      3.181515  4 H  py         
+    75      2.466355  2 O  d -1             105     -1.775825  3 H  pz         
+   128      1.775825  4 H  pz                42      1.490429  1 C  f -1       
+
+ Vector   64  Occ=0.000000D+00  E= 1.512884D+00  Symmetry=a2
+              MO Center=  3.2D-15, -2.6D-14, -4.9D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    41      2.321481  1 C  f -2              28      1.658272  1 C  d -2       
+    74     -1.616015  2 O  d -2             103     -1.532339  3 H  px         
+   126      1.532339  4 H  px               114      1.079754  3 H  d  1       
+   137     -1.079754  4 H  d  1              23      0.815626  1 C  d -2       
+   100      0.453063  3 H  px               123     -0.453063  4 H  px         
+
+ Vector   65  Occ=0.000000D+00  E= 1.572008D+00  Symmetry=b2
+              MO Center= -1.5D-15,  1.6D-12, -5.9D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13     24.943684  1 C  py                95    -24.543151  3 H  s          
+   118     24.543151  4 H  s                 94     -5.929033  3 H  s          
+   117      5.929033  4 H  s                104      4.165950  3 H  py         
+   127      4.165950  4 H  py               105     -3.505035  3 H  pz         
+   128      3.505035  4 H  pz                29     -3.168890  1 C  d -1       
+
+ Vector   66  Occ=0.000000D+00  E= 1.597990D+00  Symmetry=a1
+              MO Center=  7.0D-19, -7.6D-13, -4.6D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     21.904208  1 C  s                 14    -11.000956  1 C  pz         
+    95    -10.861552  3 H  s                118    -10.861552  4 H  s          
+    94     -4.634675  3 H  s                117     -4.634675  4 H  s          
+    60      4.406795  2 O  pz                30     -3.809793  1 C  d  0       
+    51      3.737957  2 O  s                 32     -2.655862  1 C  d  2       
+
+ Vector   67  Occ=0.000000D+00  E= 1.627578D+00  Symmetry=b1
+              MO Center= -1.4D-17,  1.5D-14, -6.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      2.081351  1 C  px                44     -1.855532  1 C  f  1       
+    26      1.424664  1 C  d  1              31      1.332775  1 C  d  1       
+   103     -1.235262  3 H  px               111      1.231552  3 H  d -2       
+   126     -1.235262  4 H  px               134     -1.231552  4 H  d -2       
+   100     -0.748595  3 H  px               123     -0.748595  4 H  px         
+
+ Vector   68  Occ=0.000000D+00  E= 1.707042D+00  Symmetry=a1
+              MO Center= -5.2D-17,  3.6D-13, -4.4D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     33.973177  1 C  s                 50     -9.531335  2 O  s          
+    94     -8.967840  3 H  s                117     -8.967840  4 H  s          
+    95     -8.821674  3 H  s                118     -8.821674  4 H  s          
+     5      5.821807  1 C  s                 51     -4.834807  2 O  s          
+    27     -4.611302  1 C  d  2              60      2.339611  2 O  pz         
+
+ Vector   69  Occ=0.000000D+00  E= 1.730310D+00  Symmetry=b2
+              MO Center= -2.6D-17,  3.4D-13, -5.8D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95     -6.498162  3 H  s                118      6.498162  4 H  s          
+    13      6.146130  1 C  py                24     -3.290392  1 C  d -1       
+    94     -3.150692  3 H  s                117      3.150692  4 H  s          
+    29     -2.819667  1 C  d -1             104      1.330130  3 H  py         
+   127      1.330130  4 H  py               102      0.999908  3 H  pz         
+
+ Vector   70  Occ=0.000000D+00  E= 1.835186D+00  Symmetry=b1
+              MO Center= -8.7D-18,  8.4D-13, -3.2D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    58      2.929972  2 O  px                26      2.863539  1 C  d  1       
+   100     -1.976623  3 H  px               123     -1.976623  4 H  px         
+    77      1.642660  2 O  d  1              44      1.450220  1 C  f  1       
+    46      1.355131  1 C  f  3             103     -1.006474  3 H  px         
+   126     -1.006474  4 H  px               114      0.974752  3 H  d  1       
+
+ Vector   71  Occ=0.000000D+00  E= 1.963691D+00  Symmetry=b2
+              MO Center=  6.1D-17,  3.4D-13, -6.8D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    94      7.525066  3 H  s                117     -7.525066  4 H  s          
+    95      6.841476  3 H  s                118     -6.841476  4 H  s          
+    10     -6.200470  1 C  py                24      5.808561  1 C  d -1       
+   101     -5.021485  3 H  py               124     -5.021485  4 H  py         
+   104     -2.694739  3 H  py               127     -2.694739  4 H  py         
+
+ Vector   72  Occ=0.000000D+00  E= 2.006215D+00  Symmetry=a2
+              MO Center=  3.7D-16, -7.7D-13, -9.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      3.659004  1 C  d -2             100     -3.450367  3 H  px         
+   123      3.450367  4 H  px                41     -2.320780  1 C  f -2       
+   103     -1.394333  3 H  px               111      1.399726  3 H  d -2       
+   126      1.394333  4 H  px               134      1.399726  4 H  d -2       
+    28      0.723089  1 C  d -2             114      0.577851  3 H  d  1       
+
+ Vector   73  Occ=0.000000D+00  E= 2.033009D+00  Symmetry=a1
+              MO Center=  1.2D-16, -5.1D-15, -7.6D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51      4.976542  2 O  s                 50      4.332531  2 O  s          
+     4     -4.305749  1 C  s                 30     -3.288823  1 C  d  0       
+    25     -3.122701  1 C  d  0               5     -3.031718  1 C  s          
+   104     -2.099469  3 H  py               127      2.099469  4 H  py         
+    32     -2.015668  1 C  d  2             105     -1.904661  3 H  pz         
+
+ Vector   74  Occ=0.000000D+00  E= 2.097301D+00  Symmetry=a1
+              MO Center=  2.1D-17,  1.1D-12, -6.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     12.231755  1 C  s                 95     -7.848762  3 H  s          
+   118     -7.848762  4 H  s                 50      6.962940  2 O  s          
+    94     -5.719602  3 H  s                117     -5.719602  4 H  s          
+    51      5.040737  2 O  s                 14     -4.165202  1 C  pz         
+    11     -4.064405  1 C  pz                25     -3.641744  1 C  d  0       
+
+ Vector   75  Occ=0.000000D+00  E= 2.180113D+00  Symmetry=b2
+              MO Center=  1.7D-16, -1.3D-12, -6.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13     15.053165  1 C  py                95    -13.231472  3 H  s          
+   118     13.231472  4 H  s                 59     -7.167003  2 O  py         
+    42      6.175618  1 C  f -1             102      4.410692  3 H  pz         
+   125     -4.410692  4 H  pz               104      2.992782  3 H  py         
+   127      2.992782  4 H  py                75      2.409751  2 O  d -1       
+
+ Vector   76  Occ=0.000000D+00  E= 2.286761D+00  Symmetry=b1
+              MO Center= -8.8D-18, -7.6D-15,  5.5D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    92      1.070631  2 O  f  3              46     -0.852697  1 C  f  3       
+    77     -0.472334  2 O  d  1               9      0.469510  1 C  px         
+    72      0.406687  2 O  d  1             100      0.392757  3 H  px         
+   123      0.392757  4 H  px                 6     -0.250206  1 C  px         
+   111      0.239918  3 H  d -2             134     -0.239918  4 H  d -2       
+
+ Vector   77  Occ=0.000000D+00  E= 2.321849D+00  Symmetry=b2
+              MO Center= -3.6D-15,  4.9D-13,  2.7D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      3.006266  1 C  f -1              59     -2.649498  2 O  py         
+   102      2.242244  3 H  pz               125     -2.242244  4 H  pz         
+    40      1.511938  1 C  f -3              13      1.456870  1 C  py         
+    86     -1.107302  2 O  f -3             101      1.080457  3 H  py         
+   124      1.080457  4 H  py                75      0.810520  2 O  d -1       
+
+ Vector   78  Occ=0.000000D+00  E= 2.340628D+00  Symmetry=a1
+              MO Center=  2.3D-17, -3.8D-13,  3.4D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      4.702656  1 C  s                 94     -2.363939  3 H  s          
+   117     -2.363939  4 H  s                 60     -2.240544  2 O  pz         
+    11     -1.781829  1 C  pz                27     -1.312248  1 C  d  2       
+    95     -1.190424  3 H  s                118     -1.190424  4 H  s          
+   102     -1.167444  3 H  pz               125     -1.167444  4 H  pz         
+
+ Vector   79  Occ=0.000000D+00  E= 2.343987D+00  Symmetry=a2
+              MO Center=  3.5D-15,  1.2D-15,  6.6D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    69      1.267053  2 O  d -2              28      0.972141  1 C  d -2       
+    74     -0.941422  2 O  d -2             103     -0.705979  3 H  px         
+   126      0.705979  4 H  px                87      0.370419  2 O  f -2       
+    41     -0.312318  1 C  f -2             114     -0.123857  3 H  d  1       
+   137      0.123857  4 H  d  1              34      0.123078  1 C  f -2       
+
+ Vector   80  Occ=0.000000D+00  E= 2.489757D+00  Symmetry=b1
+              MO Center= -2.3D-17, -1.4D-14,  7.4D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.224785  1 C  px                90      1.049105  2 O  f  1       
+    12      1.028959  1 C  px                44      1.027695  1 C  f  1       
+    77     -0.938159  2 O  d  1              46      0.879621  1 C  f  3       
+   100     -0.830614  3 H  px               123     -0.830614  4 H  px         
+    72      0.789104  2 O  d  1              26      0.678997  1 C  d  1       
+
+ Vector   81  Occ=0.000000D+00  E= 2.497612D+00  Symmetry=a1
+              MO Center= -6.2D-17,  1.6D-13,  9.7D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      5.771782  2 O  s                 14     -4.560702  1 C  pz         
+    51      4.085481  2 O  s                  4     -3.260137  1 C  s          
+    25     -1.920904  1 C  d  0              95     -1.631334  3 H  s          
+   118     -1.631334  4 H  s                 30     -1.550928  1 C  d  0       
+    76     -1.540657  2 O  d  0               5     -1.485946  1 C  s          
+
+ Vector   82  Occ=0.000000D+00  E= 2.559867D+00  Symmetry=b2
+              MO Center=  5.9D-18, -2.2D-13,  5.8D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95      4.818826  3 H  s                118     -4.818826  4 H  s          
+    94      4.464555  3 H  s                117     -4.464555  4 H  s          
+    10     -4.296521  1 C  py                13     -3.096858  1 C  py         
+    29      2.459606  1 C  d -1              24      2.371103  1 C  d -1       
+    42      1.932200  1 C  f -1             102      1.653544  3 H  pz         
+
+ Vector   83  Occ=0.000000D+00  E= 2.604904D+00  Symmetry=a1
+              MO Center= -2.5D-18,  4.1D-15,  3.2D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      7.483916  1 C  s                 95     -2.377839  3 H  s          
+   118     -2.377839  4 H  s                 94     -2.050978  3 H  s          
+   117     -2.050978  4 H  s                 25      1.825908  1 C  d  0       
+    50     -1.812876  2 O  s                 43      1.192934  1 C  f  0       
+    32     -1.146678  1 C  d  2              91     -1.081985  2 O  f  2       
+
+ Vector   84  Occ=0.000000D+00  E= 2.715606D+00  Symmetry=b1
+              MO Center=  7.1D-21, -1.6D-13, -1.4D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      3.177107  1 C  d  1              58      3.169721  2 O  px         
+    77      1.458266  2 O  d  1             100     -1.290883  3 H  px         
+   123     -1.290883  4 H  px                90     -1.195491  2 O  f  1       
+    72      1.084657  2 O  d  1              46      0.918882  1 C  f  3       
+   103     -0.734428  3 H  px               126     -0.734428  4 H  px         
+
+ Vector   85  Occ=0.000000D+00  E= 2.782755D+00  Symmetry=a2
+              MO Center=  6.1D-17, -9.5D-15,  4.7D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    41      1.893387  1 C  f -2              87      1.667784  2 O  f -2       
+    74     -1.385787  2 O  d -2              23      1.370416  1 C  d -2       
+    28      0.809764  1 C  d -2             103     -0.603892  3 H  px         
+   126      0.603892  4 H  px               114      0.596137  3 H  d  1       
+   137     -0.596137  4 H  d  1              69     -0.466822  2 O  d -2       
+
+ Vector   86  Occ=0.000000D+00  E= 2.807753D+00  Symmetry=a1
+              MO Center=  2.3D-17,  1.3D-13, -1.9D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50     -6.873116  2 O  s                 11      6.313799  1 C  pz         
+    60      5.389048  2 O  pz                14      5.180231  1 C  pz         
+    51     -5.020304  2 O  s                 94      4.286460  3 H  s          
+   117      4.286460  4 H  s                 95      2.023826  3 H  s          
+   118      2.023826  4 H  s                101     -1.892631  3 H  py         
+
+ Vector   87  Occ=0.000000D+00  E= 2.919188D+00  Symmetry=b2
+              MO Center= -7.4D-17, -3.5D-13, -7.2D-02, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    94      5.472274  3 H  s                117     -5.472274  4 H  s          
+    24      5.017349  1 C  d -1              59     -4.317321  2 O  py         
+    95      4.162764  3 H  s                118     -4.162764  4 H  s          
+    29      2.730407  1 C  d -1              75      2.084998  2 O  d -1       
+   101     -1.808210  3 H  py               124     -1.808210  4 H  py         
+
+ Vector   88  Occ=0.000000D+00  E= 2.927777D+00  Symmetry=a1
+              MO Center= -2.8D-18, -4.9D-15,  3.5D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      7.234501  2 O  s                 11     -5.537810  1 C  pz         
+    60     -5.296173  2 O  pz                51      3.750470  2 O  s          
+    94     -3.423619  3 H  s                117     -3.423619  4 H  s          
+    27     -3.034696  1 C  d  2              25     -2.959868  1 C  d  0       
+    14     -2.146975  1 C  pz               102     -2.145382  3 H  pz         
+
+ Vector   89  Occ=0.000000D+00  E= 3.066390D+00  Symmetry=b2
+              MO Center=  3.0D-16,  4.7D-13, -2.8D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    59     -4.074926  2 O  py                24      3.841293  1 C  d -1       
+    13      3.456690  1 C  py                95     -2.759550  3 H  s          
+   118      2.759550  4 H  s                 10      2.210715  1 C  py         
+    75      1.700473  2 O  d -1              70      1.315048  2 O  d -1       
+   105     -1.285311  3 H  pz               128      1.285311  4 H  pz         
+
+ Vector   90  Occ=0.000000D+00  E= 3.077706D+00  Symmetry=b1
+              MO Center=  1.7D-21,  6.3D-14, -2.3D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    58      4.785708  2 O  px                 9     -4.070771  1 C  px         
+    12     -3.499951  1 C  px                26      2.593508  1 C  d  1       
+    77      2.286472  2 O  d  1               6      1.102644  1 C  px         
+    44      1.045825  1 C  f  1              72      1.028153  2 O  d  1       
+    90     -1.010457  2 O  f  1              31      0.823930  1 C  d  1       
+
+ Vector   91  Occ=0.000000D+00  E= 3.145083D+00  Symmetry=a1
+              MO Center=  2.0D-18,  1.4D-13, -7.3D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      4.853873  1 C  s                 60      3.295898  2 O  pz         
+    50     -2.672618  2 O  s                 95     -2.392461  3 H  s          
+   118     -2.392461  4 H  s                 11      2.347633  1 C  pz         
+    43     -1.564336  1 C  f  0              30     -1.393415  1 C  d  0       
+     5      1.349409  1 C  s                  2      1.340056  1 C  s          
+
+ Vector   92  Occ=0.000000D+00  E= 3.186485D+00  Symmetry=a2
+              MO Center= -9.8D-16, -3.1D-14, -7.2D-01, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      1.205460  1 C  d -2              18     -0.914743  1 C  d -2       
+    28     -0.384500  1 C  d -2              41     -0.331497  1 C  f -2       
+    97     -0.276677  3 H  px               120      0.276677  4 H  px         
+   100     -0.245116  3 H  px               123      0.245116  4 H  px         
+    34      0.233416  1 C  f -2             106      0.231260  3 H  d -2       
+
+ Vector   93  Occ=0.000000D+00  E= 3.412299D+00  Symmetry=b1
+              MO Center= -2.1D-22,  1.9D-14, -6.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.712400  1 C  f  3              12      0.633135  1 C  px         
+   100     -0.559828  3 H  px               123     -0.559828  4 H  px         
+     9      0.535354  1 C  px                21      0.476892  1 C  d  1       
+    37     -0.475159  1 C  f  1              90     -0.452601  2 O  f  1       
+   111      0.396539  3 H  d -2             134     -0.396539  4 H  d -2       
+
+ Vector   94  Occ=0.000000D+00  E= 3.442442D+00  Symmetry=a1
+              MO Center= -5.8D-18,  7.5D-15, -4.7D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      3.890189  1 C  s                 11     -2.488619  1 C  pz         
+    94     -2.273661  3 H  s                117     -2.273661  4 H  s          
+    14     -2.162594  1 C  pz                95     -1.794629  3 H  s          
+   118     -1.794629  4 H  s                 50      1.609421  2 O  s          
+    60     -1.405392  2 O  pz                51      1.261884  2 O  s          
+
+ Vector   95  Occ=0.000000D+00  E= 3.528587D+00  Symmetry=b1
+              MO Center= -6.2D-16, -1.2D-13, -7.5D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      1.682446  1 C  d  1              39      0.712871  1 C  f  3       
+    37      0.702783  1 C  f  1              58      0.693195  2 O  px         
+   100     -0.553906  3 H  px               123     -0.553906  4 H  px         
+    21     -0.512973  1 C  d  1              44     -0.494520  1 C  f  1       
+    77      0.461057  2 O  d  1             111      0.433487  3 H  d -2       
+
+ Vector   96  Occ=0.000000D+00  E= 3.565569D+00  Symmetry=b2
+              MO Center= -1.3D-16, -3.7D-14, -6.3D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      7.315534  1 C  py                95     -7.265999  3 H  s          
+   118      7.265999  4 H  s                 94     -4.612094  3 H  s          
+   117      4.612094  4 H  s                 10      3.617307  1 C  py         
+    24     -3.162760  1 C  d -1              29     -1.820281  1 C  d -1       
+   102     -1.403393  3 H  pz               125      1.403393  4 H  pz         
+
+ Vector   97  Occ=0.000000D+00  E= 3.627843D+00  Symmetry=a2
+              MO Center= -1.6D-15,  9.7D-14, -6.5D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      1.360250  1 C  d -2              34     -0.970720  1 C  f -2       
+   100     -0.912733  3 H  px               123      0.912733  4 H  px         
+   111      0.552904  3 H  d -2             134      0.552904  4 H  d -2       
+    18     -0.485337  1 C  d -2             109      0.397672  3 H  d  1       
+   132     -0.397672  4 H  d  1             103     -0.258448  3 H  px         
+
+ Vector   98  Occ=0.000000D+00  E= 3.660175D+00  Symmetry=a1
+              MO Center=  1.8D-16, -1.6D-12, -6.9D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     17.637876  1 C  s                 95     -5.730149  3 H  s          
+   118     -5.730149  4 H  s                 94     -4.393450  3 H  s          
+   117     -4.393450  4 H  s                 14     -3.815300  1 C  pz         
+    50     -3.183398  2 O  s                 27     -3.154550  1 C  d  2       
+    60      2.703702  2 O  pz                 5      2.092968  1 C  s          
+
+ Vector   99  Occ=0.000000D+00  E= 3.700051D+00  Symmetry=b2
+              MO Center=  2.0D-15,  9.5D-13, -6.6D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95    -15.287267  3 H  s                118     15.287267  4 H  s          
+    13     15.187993  1 C  py                94     -7.311974  3 H  s          
+   117      7.311974  4 H  s                 10      7.096955  1 C  py         
+    59     -3.823520  2 O  py               104      3.384714  3 H  py         
+   127      3.384714  4 H  py               101      2.814854  3 H  py         
+
+ Vector  100  Occ=0.000000D+00  E= 3.898819D+00  Symmetry=a1
+              MO Center=  1.5D-18,  1.2D-14, -8.0D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      6.238249  1 C  s                 94     -2.768998  3 H  s          
+   117     -2.768998  4 H  s                 27     -1.689476  1 C  d  2       
+    50     -1.419753  2 O  s                  3     -1.008092  1 C  s          
+    43      0.913238  1 C  f  0              45      0.886889  1 C  f  2       
+    95     -0.763096  3 H  s                118     -0.763096  4 H  s          
+
+ Vector  101  Occ=0.000000D+00  E= 3.955427D+00  Symmetry=b2
+              MO Center= -8.1D-16,  3.8D-13, -6.1D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      6.832921  1 C  py                10     -4.683015  1 C  py         
+    59     -4.203492  2 O  py                95     -4.038979  3 H  s          
+   118      4.038979  4 H  s                 94      3.488055  3 H  s          
+   117     -3.488055  4 H  s                 24      3.005800  1 C  d -1       
+   101     -2.494314  3 H  py               124     -2.494314  4 H  py         
+
+ Vector  102  Occ=0.000000D+00  E= 4.055078D+00  Symmetry=b1
+              MO Center=  5.6D-22, -5.1D-15, -2.5D-03, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.662480  1 C  px                21     -0.955397  1 C  d  1       
+    90      0.828959  2 O  f  1              44      0.816464  1 C  f  1       
+    72     -0.775996  2 O  d  1              55      0.742726  2 O  px         
+    58     -0.727053  2 O  px                37     -0.720607  1 C  f  1       
+    52     -0.659491  2 O  px               100     -0.459255  3 H  px         
+
+ Vector  103  Occ=0.000000D+00  E= 4.119099D+00  Symmetry=b2
+              MO Center=  5.2D-15,  3.6D-13, -7.5D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95     -6.043048  3 H  s                118      6.043048  4 H  s          
+    10      5.974569  1 C  py                94     -5.754038  3 H  s          
+   117      5.754038  4 H  s                 13      5.283628  1 C  py         
+    24     -3.185159  1 C  d -1             101      2.313200  3 H  py         
+   124      2.313200  4 H  py               104      1.747520  3 H  py         
+
+ Vector  104  Occ=0.000000D+00  E= 4.160051D+00  Symmetry=a1
+              MO Center= -3.0D-17, -5.0D-13, -5.9D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      6.552865  1 C  s                 11     -3.975292  1 C  pz         
+    94     -3.227922  3 H  s                117     -3.227922  4 H  s          
+    95     -2.078510  3 H  s                118     -2.078510  4 H  s          
+    14     -1.663223  1 C  pz                60     -1.627425  2 O  pz         
+    30      1.415563  1 C  d  0             101      1.407333  3 H  py         
+
+ Vector  105  Occ=0.000000D+00  E= 4.164339D+00  Symmetry=a2
+              MO Center= -4.1D-15, -5.3D-14, -7.8D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   100      0.966238  3 H  px               123     -0.966238  4 H  px         
+    23     -0.804523  1 C  d -2              34      0.723600  1 C  f -2       
+   109      0.570218  3 H  d  1             132     -0.570218  4 H  d  1       
+   103      0.560313  3 H  px               126     -0.560313  4 H  px         
+    87      0.528539  2 O  f -2              41      0.483091  1 C  f -2       
+
+ Vector  106  Occ=0.000000D+00  E= 4.221164D+00  Symmetry=b2
+              MO Center=  2.6D-16,  1.8D-12, -4.7D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      6.826528  1 C  py                94     -5.197536  3 H  s          
+   117      5.197536  4 H  s                101      2.920388  3 H  py         
+   124      2.920388  4 H  py                24     -2.833940  1 C  d -1       
+    95     -2.166363  3 H  s                118      2.166363  4 H  s          
+   102     -1.591696  3 H  pz               125      1.591696  4 H  pz         
+
+ Vector  107  Occ=0.000000D+00  E= 4.246079D+00  Symmetry=a1
+              MO Center= -2.6D-18, -1.7D-12, -1.2D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      4.292179  1 C  pz                50     -3.636828  2 O  s          
+    25      3.126871  1 C  d  0              60     -2.993817  2 O  pz         
+    51     -2.842723  2 O  s                 30      2.711771  1 C  d  0       
+    95      2.417681  3 H  s                118      2.417681  4 H  s          
+     4      2.390715  1 C  s                 76      1.863278  2 O  d  0       
+
+ Vector  108  Occ=0.000000D+00  E= 4.365666D+00  Symmetry=b1
+              MO Center= -2.8D-19,  9.4D-14, -8.1D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      0.790344  1 C  d  1              31      0.781829  1 C  d  1       
+    12      0.772430  1 C  px                37      0.736810  1 C  f  1       
+    58      0.713430  2 O  px               100     -0.587851  3 H  px         
+   123     -0.587851  4 H  px               109      0.578903  3 H  d  1       
+   132      0.578903  4 H  d  1             103     -0.551896  3 H  px         
+
+ Vector  109  Occ=0.000000D+00  E= 4.584642D+00  Symmetry=a1
+              MO Center=  4.5D-18,  2.0D-14, -6.4D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      3.638404  1 C  pz                50     -2.763283  2 O  s          
+    51     -1.820150  2 O  s                 11      1.774491  1 C  pz         
+    95      1.430374  3 H  s                118      1.430374  4 H  s          
+    57      1.254354  2 O  pz                30      1.040581  1 C  d  0       
+    76      0.986566  2 O  d  0              36      0.860218  1 C  f  0       
+
+ Vector  110  Occ=0.000000D+00  E= 4.649157D+00  Symmetry=b1
+              MO Center= -5.3D-20,  1.8D-12, -1.0D+00, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   100     -2.035266  3 H  px               123     -2.035266  4 H  px         
+     9      1.850889  1 C  px                12      1.718966  1 C  px         
+    26      1.151375  1 C  d  1              46      1.059335  1 C  f  3       
+    97      0.910583  3 H  px               120      0.910583  4 H  px         
+   103     -0.588866  3 H  px               126     -0.588866  4 H  px         
+
+ Vector  111  Occ=0.000000D+00  E= 4.689802D+00  Symmetry=a2
+              MO Center= -6.7D-18, -1.7D-12, -1.1D+00, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   100      2.508900  3 H  px               123     -2.508900  4 H  px         
+    23     -2.255168  1 C  d -2              41      1.190668  1 C  f -2       
+    97     -0.876690  3 H  px               120      0.876690  4 H  px         
+   111     -0.650892  3 H  d -2             134     -0.650892  4 H  d -2       
+   106     -0.501813  3 H  d -2             129     -0.501813  4 H  d -2       
+
+ Vector  112  Occ=0.000000D+00  E= 4.769831D+00  Symmetry=a1
+              MO Center= -5.8D-19, -1.1D-15, -8.1D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      4.719383  2 O  s                  4     -4.056192  1 C  s          
+    25     -3.987880  1 C  d  0              11     -2.442420  1 C  pz         
+    51      2.352065  2 O  s                102     -2.197178  3 H  pz         
+   125     -2.197178  4 H  pz                27     -1.747812  1 C  d  2       
+     5     -1.694899  1 C  s                 60     -1.583914  2 O  pz         
+
+ Vector  113  Occ=0.000000D+00  E= 5.033899D+00  Symmetry=b1
+              MO Center= -6.1D-20,  3.9D-14, -6.1D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      2.331744  1 C  px                55     -1.001825  2 O  px         
+    39      0.908800  1 C  f  3              58     -0.851569  2 O  px         
+    72     -0.766201  2 O  d  1              37     -0.723580  1 C  f  1       
+   106      0.723227  3 H  d -2             129     -0.723227  4 H  d -2       
+    77     -0.613310  2 O  d  1              26     -0.594400  1 C  d  1       
+
+ Vector  114  Occ=0.000000D+00  E= 5.049464D+00  Symmetry=b2
+              MO Center=  1.1D-17,  5.1D-14, -2.5D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      2.827442  1 C  py                95     -2.825301  3 H  s          
+   118      2.825301  4 H  s                 10      2.469133  1 C  py         
+    42      2.424511  1 C  f -1              59     -2.175507  2 O  py         
+    94     -1.833426  3 H  s                117      1.833426  4 H  s          
+   101      1.669734  3 H  py               124      1.669734  4 H  py         
+
+ Vector  115  Occ=0.000000D+00  E= 5.107681D+00  Symmetry=b2
+              MO Center=  2.3D-17,  7.3D-13, -9.2D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   102     -3.677989  3 H  pz               125      3.677989  4 H  pz         
+    10      3.557230  1 C  py                42     -2.985619  1 C  f -1       
+    24      1.784778  1 C  d -1              59      1.225824  2 O  py         
+   101     -1.005956  3 H  py               124     -1.005956  4 H  py         
+    13     -0.842238  1 C  py                40     -0.823773  1 C  f -3       
+
+ Vector  116  Occ=0.000000D+00  E= 5.157689D+00  Symmetry=b1
+              MO Center=  1.2D-20,  1.9D-14, -5.8D-02, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      2.111874  1 C  d  1              55      1.631190  2 O  px         
+    58      1.624915  2 O  px                72      1.200261  2 O  d  1       
+     9     -1.053259  1 C  px                77      0.997515  2 O  d  1       
+    37      0.891840  1 C  f  1              90     -0.891051  2 O  f  1       
+    52     -0.833775  2 O  px               100     -0.733446  3 H  px         
+
+ Vector  117  Occ=0.000000D+00  E= 5.252521D+00  Symmetry=a2
+              MO Center=  7.5D-18, -9.4D-14, -8.6D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.120239  1 C  f -2             106     -0.824506  3 H  d -2       
+   129     -0.824506  4 H  d -2              18     -0.744686  1 C  d -2       
+    97      0.524961  3 H  px               120     -0.524961  4 H  px         
+   103     -0.409451  3 H  px               126      0.409451  4 H  px         
+    87      0.353246  2 O  f -2              28      0.350629  1 C  d -2       
+
+ Vector  118  Occ=0.000000D+00  E= 5.290697D+00  Symmetry=a1
+              MO Center= -2.5D-18, -5.7D-13, -9.8D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      2.216472  1 C  d  0             102      1.862693  3 H  pz         
+   125      1.862693  4 H  pz                27      1.694433  1 C  d  2       
+    11     -1.417784  1 C  pz                14     -1.325550  1 C  pz         
+   101      0.871121  3 H  py               124     -0.871121  4 H  py         
+   110      0.713938  3 H  d  2             133      0.713938  4 H  d  2       
+
+ Vector  119  Occ=0.000000D+00  E= 5.332964D+00  Symmetry=b2
+              MO Center=  7.5D-18, -4.3D-14, -9.2D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95      2.628251  3 H  s                118     -2.628251  4 H  s          
+   101     -2.378313  3 H  py               124     -2.378313  4 H  py         
+    94      1.708613  3 H  s                117     -1.708613  4 H  s          
+    13     -1.484622  1 C  py                42     -1.406189  1 C  f -1       
+    10     -1.227198  1 C  py                59      1.022167  2 O  py         
+
+ Vector  120  Occ=0.000000D+00  E= 5.390472D+00  Symmetry=a1
+              MO Center= -6.7D-19, -1.1D-14, -6.1D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      3.941185  1 C  s                 95     -1.941025  3 H  s          
+   118     -1.941025  4 H  s                 11     -1.594400  1 C  pz         
+    50      1.451591  2 O  s                 57     -1.249722  2 O  pz         
+    14     -1.093835  1 C  pz                 3     -0.982436  1 C  s          
+    22      0.844369  1 C  d  2              45      0.719982  1 C  f  2       
+
+ Vector  121  Occ=0.000000D+00  E= 5.896726D+00  Symmetry=a1
+              MO Center=  1.8D-18, -1.7D-14, -6.5D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      6.242159  2 O  s                 11     -4.889004  1 C  pz         
+    51      2.819320  2 O  s                 95     -2.660037  3 H  s          
+   118     -2.660037  4 H  s                 60     -2.602301  2 O  pz         
+    94     -2.603077  3 H  s                117     -2.603077  4 H  s          
+    14     -2.412819  1 C  pz               101      2.174898  3 H  py         
+
+ Vector  122  Occ=0.000000D+00  E= 6.137447D+00  Symmetry=b2
+              MO Center=  8.5D-18, -3.4D-14, -2.6D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    94      6.289332  3 H  s                117     -6.289332  4 H  s          
+    10     -5.137055  1 C  py                24      4.239288  1 C  d -1       
+    59     -3.606324  2 O  py               102      2.815152  3 H  pz         
+   125     -2.815152  4 H  pz                95      2.442271  3 H  s          
+   118     -2.442271  4 H  s                101     -2.103009  3 H  py         
+
+ Vector  123  Occ=0.000000D+00  E= 6.233951D+00  Symmetry=a1
+              MO Center=  1.5D-19,  4.4D-13,  1.4D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      9.416225  2 O  s                 11     -8.227310  1 C  pz         
+    94     -5.201491  3 H  s                117     -5.201491  4 H  s          
+    60     -5.069529  2 O  pz                51      4.761096  2 O  s          
+    14     -4.310117  1 C  pz                57     -2.851268  2 O  pz         
+    95     -2.551471  3 H  s                118     -2.551471  4 H  s          
+
+ Vector  124  Occ=0.000000D+00  E= 6.502494D+00  Symmetry=b2
+              MO Center= -9.9D-18, -3.0D-13, -6.3D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10     10.626916  1 C  py                94     -9.836128  3 H  s          
+   117      9.836128  4 H  s                 95     -9.621566  3 H  s          
+   118      9.621566  4 H  s                 13      8.845187  1 C  py         
+   101      4.126982  3 H  py               124      4.126982  4 H  py         
+    24     -3.485927  1 C  d -1             104      2.275496  3 H  py         
+
+ Vector  125  Occ=0.000000D+00  E= 6.598309D+00  Symmetry=b1
+              MO Center= -1.3D-18, -1.4D-15,  6.7D-01, r^2= 5.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    85      1.215239  2 O  f  3              92     -0.665157  2 O  f  3       
+    46      0.406748  1 C  f  3             100     -0.337026  3 H  px         
+   123     -0.337026  4 H  px                26      0.242030  1 C  d  1       
+    12      0.238049  1 C  px                 9      0.181052  1 C  px         
+    55      0.108637  2 O  px                44      0.105958  1 C  f  1       
+
+ Vector  126  Occ=0.000000D+00  E= 6.618321D+00  Symmetry=b2
+              MO Center= -4.1D-18, -7.1D-14,  4.4D-01, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      4.406181  1 C  py                94     -3.794314  3 H  s          
+   117      3.794314  4 H  s                 95     -2.850610  3 H  s          
+   118      2.850610  4 H  s                 13      2.636534  1 C  py         
+   101      1.935749  3 H  py               124      1.935749  4 H  py         
+    24     -1.214160  1 C  d -1              79      1.120069  2 O  f -3       
+
+ Vector  127  Occ=0.000000D+00  E= 6.915183D+00  Symmetry=a2
+              MO Center= -7.8D-17, -2.9D-17,  6.7D-01, r^2= 7.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    80      1.275097  2 O  f -2              87     -0.936055  2 O  f -2       
+    41     -0.837409  1 C  f -2              74      0.719911  2 O  d -2       
+    23     -0.470322  1 C  d -2              28     -0.376649  1 C  d -2       
+    34      0.316202  1 C  f -2             103      0.224041  3 H  px         
+   126     -0.224041  4 H  px               100     -0.217614  3 H  px         
+
+ Vector  128  Occ=0.000000D+00  E= 6.947845D+00  Symmetry=a1
+              MO Center=  2.8D-18,  1.1D-14,  5.4D-01, r^2= 8.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      2.145137  2 O  s                 11     -1.532136  1 C  pz         
+    84      1.226318  2 O  f  2              51      1.213936  2 O  s          
+    27     -0.940052  1 C  d  2              60     -0.906092  2 O  pz         
+     4     -0.889663  1 C  s                 91     -0.845571  2 O  f  2       
+    94     -0.672330  3 H  s                117     -0.672330  4 H  s          
+
+ Vector  129  Occ=0.000000D+00  E= 7.088621D+00  Symmetry=b1
+              MO Center= -6.6D-18, -4.3D-15,  5.6D-01, r^2= 7.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    83      1.306572  2 O  f  1              58      1.101434  2 O  px         
+    77      0.713017  2 O  d  1              90     -0.703678  2 O  f  1       
+    26      0.613239  1 C  d  1              37     -0.530565  1 C  f  1       
+    12     -0.489495  1 C  px                21     -0.422120  1 C  d  1       
+    55     -0.374182  2 O  px                44      0.307514  1 C  f  1       
+
+ Vector  130  Occ=0.000000D+00  E= 7.190399D+00  Symmetry=a2
+              MO Center=  2.3D-18,  4.6D-15,  6.3D-01, r^2= 4.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      1.221788  2 O  d -2              69     -0.975328  2 O  d -2       
+    41      0.419623  1 C  f -2              28     -0.358895  1 C  d -2       
+   103      0.299128  3 H  px               126     -0.299128  4 H  px         
+    87      0.267007  2 O  f -2             100      0.207743  3 H  px         
+   123     -0.207743  4 H  px                74      0.197745  2 O  d -2       
+
+ Vector  131  Occ=0.000000D+00  E= 7.205477D+00  Symmetry=a1
+              MO Center=  5.4D-18, -6.0D-16,  6.2D-01, r^2= 6.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      3.024732  2 O  s                 11     -1.928534  1 C  pz         
+    51      1.587424  2 O  s                 60     -1.565913  2 O  pz         
+    94     -1.122591  3 H  s                117     -1.122591  4 H  s          
+    68     -1.045349  2 O  d  2              57     -1.006717  2 O  pz         
+    25     -0.988345  1 C  d  0               5     -0.974395  1 C  s          
+
+ Vector  132  Occ=0.000000D+00  E= 7.411203D+00  Symmetry=a1
+              MO Center= -7.3D-19,  6.3D-15,  5.6D-01, r^2= 7.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      3.656645  1 C  s                 14     -3.046791  1 C  pz         
+    50      3.017573  2 O  s                 11     -2.686204  1 C  pz         
+    95     -2.327001  3 H  s                118     -2.327001  4 H  s          
+    94     -2.045813  3 H  s                117     -2.045813  4 H  s          
+    51      1.858848  2 O  s                 57     -1.556260  2 O  pz         
+
+ Vector  133  Occ=0.000000D+00  E= 7.525186D+00  Symmetry=b1
+              MO Center=  3.6D-18, -6.6D-16,  6.6D-01, r^2= 5.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    58      1.984456  2 O  px                72      1.691064  2 O  d  1       
+    26      1.623362  1 C  d  1               9     -1.354335  1 C  px         
+    67     -1.278341  2 O  d  1              55      0.645480  2 O  px         
+    12     -0.587793  1 C  px                77      0.589604  2 O  d  1       
+    90     -0.556576  2 O  f  1              44      0.499139  1 C  f  1       
+
+ Vector  134  Occ=0.000000D+00  E= 7.687215D+00  Symmetry=b2
+              MO Center= -1.7D-17, -1.3D-15,  4.2D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      1.741707  2 O  d -1              35      1.726702  1 C  f -1       
+    59     -1.603435  2 O  py                56     -1.529275  2 O  py         
+    10      1.506158  1 C  py                81     -1.224406  2 O  f -1       
+    42      1.188191  1 C  f -1              13      1.144624  1 C  py         
+   101      0.818757  3 H  py               124      0.818757  4 H  py         
+
+ Vector  135  Occ=0.000000D+00  E= 7.724232D+00  Symmetry=a1
+              MO Center= -1.8D-18, -1.7D-14,  6.2D-01, r^2= 5.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      2.912791  2 O  s                 60     -2.686023  2 O  pz         
+    11     -2.413270  1 C  pz                71      1.602082  2 O  d  0       
+     4     -1.378326  1 C  s                 66     -1.240512  2 O  d  0       
+    51      1.162926  2 O  s                 94     -1.024980  3 H  s          
+   117     -1.024980  4 H  s                  3     -0.920208  1 C  s          
+
+ Vector  136  Occ=0.000000D+00  E= 7.770230D+00  Symmetry=b2
+              MO Center= -3.0D-18,  1.6D-14,  5.1D-01, r^2= 7.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      4.389028  1 C  py                95     -3.366981  3 H  s          
+   118      3.366981  4 H  s                 59     -3.267823  2 O  py         
+    24      2.355047  1 C  d -1              10      1.994951  1 C  py         
+    70      1.380552  2 O  d -1              75      1.235477  2 O  d -1       
+    65     -1.221718  2 O  d -1             105     -0.895392  3 H  pz         
+
+ Vector  137  Occ=0.000000D+00  E= 1.491939D+01  Symmetry=a1
+              MO Center= -4.6D-19,  5.3D-16,  3.8D-01, r^2= 9.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      8.627599  1 C  s                 48     -7.145459  2 O  s          
+    47     -4.494679  2 O  s                 25      3.789894  1 C  d  0       
+    57      3.103035  2 O  pz                49      2.501797  2 O  s          
+    94     -2.491639  3 H  s                117     -2.491639  4 H  s          
+     2      1.967821  1 C  s                  3     -1.930762  1 C  s          
+
+ Vector  138  Occ=0.000000D+00  E= 1.642803D+01  Symmetry=a1
+              MO Center=  6.5D-19,  1.3D-13, -5.6D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     15.748736  1 C  s                  2     14.782127  1 C  s          
+     1      8.028249  1 C  s                 94     -6.280772  3 H  s          
+   117     -6.280772  4 H  s                 95     -6.141758  3 H  s          
+   118     -6.141758  4 H  s                 60      5.410086  2 O  pz         
+    50     -5.219039  2 O  s                101      3.117462  3 H  py         
+
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.13860232
+
+ moments of inertia (a.u.)
+ ------------------
+          52.862334133979           0.000000000000           0.000000000000
+           0.000000000000          46.574047797659           0.000000000000
+           0.000000000000           0.000000000000           6.288286336320
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000     -8.000000     -8.000000     16.000000
+
+     1   1 0 0     -0.000000     -0.000000     -0.000000      0.000000
+     1   0 1 0      0.000000      0.000000      0.000000      0.000000
+     1   0 0 1     -1.129823     -0.564911     -0.564911      0.000000
+
+     2   2 0 0     -8.749095     -4.374548     -4.374548      0.000000
+     2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
+     2   1 0 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 2 0     -8.481766     -7.360614     -7.360614      6.239463
+     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 0 2     -8.981876    -18.467258    -18.467258     27.952640
+
+
+ Task  times  cpu:        6.5s     wall:        6.5s
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                       formaldehyde n to pi-star excitation
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                        aug-cc-pvtz               14       46   5s4p3d2f
+ O                        aug-cc-pvtz               14       46   5s4p3d2f
+ H                        aug-cc-pvtz                9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+
+        a1         54
+        a2         17
+        b1         29
+        b2         38
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     4
+          No. of electrons :    16
+           Alpha electrons :     8
+            Beta electrons :     8
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          AO basis - number of functions:   138
+                     number of shells:    46
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-08
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                     Hartree-Fock (Exact) Exchange  1.000          
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+           Maximum Overlap Method
+
+                    Damping( 0%)  Levelshifting(0.0)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+  movecs_read: failing reading from ./form_ground.mos
+   Duplicating RHF/ROHF vectors for UHF
+
+ Loading old vectors from job with title :
+
+formaldehyde n to pi-star excitation
+
+
+ Swapping beta orbitals    11    8
+
+   Symmetry analysis of molecular orbitals - initial alpha
+   -------------------------------------------------------
+
+  Numbering of irreducible representations: 
+
+     1 a1          2 a2          3 b1          4 b2      
+
+  Orbital symmetries:
+
+     1 a1          2 a1          3 a1          4 a1          5 b2      
+     6 a1          7 b1          8 b2          9 a1         10 b2      
+    11 b1         12 a1         13 b1         14 a1         15 b2      
+    16 a1         17 b2         18 b1      
+
+
+   Symmetry analysis of molecular orbitals - initial beta
+   ------------------------------------------------------
+
+  Numbering of irreducible representations: 
+
+     1 a1          2 a2          3 b1          4 b2      
+
+  Orbital symmetries:
+
+     1 a1          2 a1          3 a1          4 a1          5 b2      
+     6 a1          7 b1          8 b1          9 a1         10 b2      
+    11 b2         12 a1         13 b1         14 a1         15 b2      
+    16 a1         17 b2         18 b1      
+
+   Time after variat. SCF:      6.9
+   Time prior to 1st pass:      6.9
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       26.21            26210476
+          Stack Space remaining (MW):       26.21            26213140
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -113.6114664265 -1.45D+02  1.34D-03  1.31D-01     7.9
+                                                     1.49D-02  1.14D-01
+ d= 0,ls=0.0,diis     2   -113.7347681274 -1.23D-01  5.45D-04  7.38D-02     8.9
+                                                     2.08D-03  9.99D-02
+ d= 0,ls=0.0,diis     3   -113.7799885918 -4.52D-02  4.91D-04  9.35D-03     9.9
+                                                     2.46D-03  1.59D-02
+ d= 0,ls=0.0,diis     4   -113.8052077177 -2.52D-02  3.07D-04  1.65D-03    11.0
+                                                     1.44D-03  5.90D-03
+ d= 0,ls=0.0,diis     5   -113.8159580251 -1.08D-02  1.93D-04  8.89D-04    12.0
+                                                     5.14D-04  9.73D-04
+ d= 0,ls=0.0,diis     6   -113.8185307589 -2.57D-03  1.22D-04  1.92D-04    13.0
+                                                     1.87D-04  1.99D-04
+ d= 0,ls=0.0,diis     7   -113.8189953446 -4.65D-04  3.05D-05  1.18D-05    14.0
+                                                     4.62D-05  1.77D-05
+ d= 0,ls=0.0,diis     8   -113.8190188744 -2.35D-05  1.11D-05  2.05D-06    15.0
+                                                     1.49D-05  2.27D-06
+ d= 0,ls=0.0,diis     9   -113.8190222917 -3.42D-06  4.67D-06  1.91D-07    16.1
+                                                     6.68D-06  3.44D-07
+ d= 0,ls=0.0,diis    10   -113.8190227258 -4.34D-07  6.68D-07  5.30D-09    17.1
+                                                     1.70D-06  8.38D-09
+ d= 0,ls=0.0,diis    11   -113.8190227389 -1.31D-08  2.46D-07  6.22D-10    18.1
+                                                     3.38D-07  9.64D-10
+ d= 0,ls=0.0,diis    12   -113.8190227406 -1.71D-09  1.90D-07  1.76D-10    19.1
+                                                     1.83D-07  1.09D-10
+ d= 0,ls=0.0,diis    13   -113.8190227408 -2.79D-10  3.31D-08  9.13D-12    20.2
+                                                     5.21D-08  2.41D-11
+ d= 0,ls=0.0,diis    14   -113.8190227409 -2.90D-11  1.86D-08  2.59D-12    21.2
+                                                     1.94D-08  2.17D-12
+ d= 0,ls=0.0,diis    15   -113.8190227409 -4.35D-12  4.18D-09  1.81D-13    22.2
+                                                     1.03D-08  6.01D-13
+ d= 0,ls=0.0,diis    16   -113.8190227409 -2.27D-13  1.29D-09  7.78D-15    23.2
+                                                     2.17D-09  1.46D-14
+
+
+         Total DFT energy =     -113.819022740872
+      One electron energy =     -216.980462212304
+           Coulomb energy =       86.049522865094
+    Exchange-Corr. energy =      -14.163893206327
+ Nuclear repulsion energy =       31.275809812664
+
+ Numeric. integr. density =        0.000000000000
+
+     Total iterative time =     16.4s
+
+
+
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1                5.0          5.0
+                     a2                0.0          0.0
+                     b1                1.0          2.0
+                     b2                2.0          1.0
+
+
+                    DFT Final Alpha Molecular Orbital Analysis
+                    ------------------------------------------
+
+ Vector    1  Occ=1.000000D+00  E=-2.065021D+01  Symmetry=a1
+              MO Center=  8.9D-30, -2.4D-18,  6.8D-01, r^2= 1.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.974181  2 O  s                 49      0.044775  2 O  s          
+
+ Vector    2  Occ=1.000000D+00  E=-1.125393D+01  Symmetry=a1
+              MO Center= -1.2D-35,  2.8D-21, -5.3D-01, r^2= 2.7D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.979914  1 C  s                  3      0.041207  1 C  s          
+
+ Vector    3  Occ=1.000000D+00  E=-1.488482D+00  Symmetry=a1
+              MO Center= -1.6D-16,  2.9D-16,  4.2D-01, r^2= 4.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.510350  2 O  s                 50      0.277576  2 O  s          
+     2      0.190030  1 C  s                 49      0.133852  2 O  s          
+     4      0.127877  1 C  s                 57     -0.100756  2 O  pz         
+     8      0.090493  1 C  pz                54     -0.072580  2 O  pz         
+    95     -0.061835  3 H  s                118     -0.061835  4 H  s          
+
+ Vector    4  Occ=1.000000D+00  E=-8.455674D-01  Symmetry=a1
+              MO Center=  3.2D-16, -2.2D-15, -2.2D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.380421  1 C  s                  4      0.268638  1 C  s          
+    50     -0.243110  2 O  s                 48     -0.221436  2 O  s          
+    57     -0.209065  2 O  pz                54     -0.172196  2 O  pz         
+    93      0.098197  3 H  s                 94      0.098478  3 H  s          
+   116      0.098197  4 H  s                117      0.098478  4 H  s          
+
+ Vector    5  Occ=1.000000D+00  E=-7.593180D-01  Symmetry=b2
+              MO Center= -9.3D-18,  4.9D-15,  2.3D-01, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    56      0.398496  2 O  py                53      0.309177  2 O  py         
+    59      0.260637  2 O  py                10      0.184237  1 C  py         
+     7      0.143949  1 C  py                94      0.076840  3 H  s          
+   117     -0.076840  4 H  s                 93      0.068484  3 H  s          
+   116     -0.068484  4 H  s                 95      0.050523  3 H  s          
+
+ Vector    6  Occ=1.000000D+00  E=-6.860771D-01  Symmetry=a1
+              MO Center=  2.8D-15,  4.1D-15, -2.8D-02, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    57      0.333110  2 O  pz                54      0.267356  2 O  pz         
+    11     -0.213682  1 C  pz                 8     -0.199664  1 C  pz         
+    60      0.192133  2 O  pz                 4      0.167454  1 C  s          
+    50      0.148820  2 O  s                 94      0.124622  3 H  s          
+   117      0.124622  4 H  s                 48      0.103878  2 O  s          
+
+ Vector    7  Occ=1.000000D+00  E=-5.924300D-01  Symmetry=b1
+              MO Center= -3.7D-15,  1.5D-17,  5.1D-01, r^2= 7.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    55      0.430893  2 O  px                52      0.333400  2 O  px         
+    58      0.295448  2 O  px                 9      0.122009  1 C  px         
+     6      0.102356  1 C  px                12      0.046356  1 C  px         
+    26     -0.032892  1 C  d  1              72      0.029809  2 O  d  1       
+    61      0.026801  2 O  px         
+
+ Vector    8  Occ=1.000000D+00  E=-5.220654D-01  Symmetry=b2
+              MO Center=  8.7D-17, -6.4D-15, -4.9D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    56      0.291036  2 O  py                13     -0.247226  1 C  py         
+    10     -0.226874  1 C  py                53      0.225339  2 O  py         
+    59      0.213135  2 O  py                94     -0.209399  3 H  s          
+   117      0.209399  4 H  s                  7     -0.170172  1 C  py         
+    93     -0.144533  3 H  s                116      0.144533  4 H  s          
+
+ Vector    9  Occ=0.000000D+00  E= 3.108586D-02  Symmetry=a1
+              MO Center=  2.2D-14, -9.4D-14, -1.9D+00, r^2= 1.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      4.568740  1 C  s                  4      2.896126  1 C  s          
+    96     -1.749005  3 H  s                119     -1.749005  4 H  s          
+    95     -1.663525  3 H  s                118     -1.663525  4 H  s          
+    51     -1.177887  2 O  s                 14     -0.466181  1 C  pz         
+    63      0.366212  2 O  pz                17     -0.356152  1 C  pz         
+
+ Vector   10  Occ=0.000000D+00  E= 4.389149D-02  Symmetry=b2
+              MO Center= -5.0D-30,  4.0D-14, -2.0D+00, r^2= 2.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    96      5.253527  3 H  s                119     -5.253527  4 H  s          
+    16     -2.581307  1 C  py                95      1.767476  3 H  s          
+   118     -1.767476  4 H  s                 13     -1.431636  1 C  py         
+    62      0.522082  2 O  py               105      0.402880  3 H  pz         
+   128     -0.402880  4 H  pz               104     -0.324222  3 H  py         
+
+ Vector   11  Occ=0.000000D+00  E= 1.755428D-01  Symmetry=b1
+              MO Center= -2.3D-15,  6.2D-17,  2.4D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    61      1.192700  2 O  px               103     -0.846933  3 H  px         
+   126     -0.846933  4 H  px                31      0.581207  1 C  d  1       
+    58      0.432072  2 O  px                15      0.276732  1 C  px         
+     9     -0.237961  1 C  px                77      0.205037  2 O  d  1       
+    26      0.189180  1 C  d  1               6     -0.169597  1 C  px         
+
+ Vector   12  Occ=0.000000D+00  E= 7.348854D-02  Symmetry=a1
+              MO Center=  2.9D-16,  6.5D-17,  2.1D-01, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51      4.378757  2 O  s                  5     -2.123851  1 C  s          
+    17     -1.937638  1 C  pz                14     -1.695639  1 C  pz         
+    95     -1.194076  3 H  s                118     -1.194076  4 H  s          
+    50      0.976842  2 O  s                 30     -0.630895  1 C  d  0       
+    63     -0.562809  2 O  pz                 4     -0.404121  1 C  s          
+
+ Vector   13  Occ=0.000000D+00  E= 7.359646D-02  Symmetry=b1
+              MO Center= -2.0D-14, -2.9D-17, -1.0D+00, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      1.538782  1 C  px                61     -0.640794  2 O  px         
+    12      0.246292  1 C  px               103     -0.195809  3 H  px         
+   126     -0.195809  4 H  px                55     -0.085327  2 O  px         
+     9      0.080575  1 C  px                52     -0.064543  2 O  px         
+    26      0.048896  1 C  d  1               6      0.040858  1 C  px         
+
+ Vector   14  Occ=0.000000D+00  E= 1.427568D-01  Symmetry=a1
+              MO Center=  2.3D-16,  1.9D-14, -1.7D+00, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5     11.224557  1 C  s                  4      7.702491  1 C  s          
+    95     -4.643281  3 H  s                118     -4.643281  4 H  s          
+    51     -3.925165  2 O  s                 96     -2.392547  3 H  s          
+   119     -2.392547  4 H  s                 63      1.188356  2 O  pz         
+    17     -0.984932  1 C  pz                14     -0.937193  1 C  pz         
+
+ Vector   15  Occ=0.000000D+00  E= 1.310427D-01  Symmetry=b2
+              MO Center= -2.8D-29, -1.5D-13, -4.5D-01, r^2= 1.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95      6.010285  3 H  s                118     -6.010285  4 H  s          
+    96      5.911896  3 H  s                119     -5.911896  4 H  s          
+    16     -4.907195  1 C  py                13     -3.811897  1 C  py         
+    29      1.235345  1 C  d -1             104     -0.872368  3 H  py         
+   127     -0.872368  4 H  py               105      0.499014  3 H  pz         
+
+ Vector   16  Occ=0.000000D+00  E= 1.683411D-01  Symmetry=a1
+              MO Center= -2.2D-15, -1.7D-13,  1.0D+00, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51      2.972871  2 O  s                 63     -2.909842  2 O  pz         
+    14     -2.190470  1 C  pz                95     -2.154961  3 H  s          
+   118     -2.154961  4 H  s                  4      1.628322  1 C  s          
+     5     -1.316770  1 C  s                104      1.285726  3 H  py         
+   127     -1.285726  4 H  py                30      0.807543  1 C  d  0       
+
+ Vector   17  Occ=0.000000D+00  E= 1.927412D-01  Symmetry=b2
+              MO Center= -7.0D-28,  2.0D-13, -2.8D-01, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    96     -4.349628  3 H  s                119      4.349628  4 H  s          
+    16      4.323584  1 C  py                62     -3.474454  2 O  py         
+    29      2.169068  1 C  d -1             105     -1.103874  3 H  pz         
+   128      1.103874  4 H  pz                59     -0.888327  2 O  py         
+    13      0.803474  1 C  py                95      0.757814  3 H  s          
+
+ Vector   18  Occ=0.000000D+00  E= 2.054034D-01  Symmetry=b1
+              MO Center=  3.3D-15, -2.2D-17,  2.3D-01, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    61      2.660157  2 O  px                15     -1.727925  1 C  px         
+    31      0.805138  1 C  d  1              12     -0.715307  1 C  px         
+    77      0.365910  2 O  d  1              58      0.167139  2 O  px         
+    55     -0.154590  2 O  px                26      0.151324  1 C  d  1       
+    52     -0.124390  2 O  px                 6      0.099232  1 C  px         
+
+ Vector   19  Occ=0.000000D+00  E= 2.296654D-01  Symmetry=a1
+              MO Center=  2.4D-15, -9.6D-13, -7.4D-01, r^2= 7.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      4.969418  1 C  s                 51     -2.119341  2 O  s          
+   104      1.573015  3 H  py               127     -1.573015  4 H  py         
+    30      1.219174  1 C  d  0              63      1.160134  2 O  pz         
+    50     -1.092829  2 O  s                 94     -0.694869  3 H  s          
+   117     -0.694869  4 H  s                  5     -0.614317  1 C  s          
+
+ Vector   20  Occ=0.000000D+00  E= 2.679668D-01  Symmetry=a2
+              MO Center= -5.0D-17,  4.6D-16, -1.2D+00, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   103      1.734730  3 H  px               126     -1.734730  4 H  px         
+    28     -0.530026  1 C  d -2              23     -0.304277  1 C  d -2       
+   111     -0.219446  3 H  d -2             134     -0.219446  4 H  d -2       
+    41      0.160282  1 C  f -2             100      0.150496  3 H  px         
+   123     -0.150496  4 H  px               114     -0.120561  3 H  d  1       
+
+ Vector   21  Occ=0.000000D+00  E= 2.534925D-01  Symmetry=a1
+              MO Center=  2.3D-16, -1.5D-13, -2.7D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51      6.887190  2 O  s                 14     -4.026163  1 C  pz         
+    17     -2.323443  1 C  pz                 5     -2.295254  1 C  s          
+    95     -1.773740  3 H  s                118     -1.773740  4 H  s          
+    50      1.596847  2 O  s                  4     -1.287595  1 C  s          
+    30     -1.206430  1 C  d  0              60     -0.619162  2 O  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 2.817660D-01  Symmetry=b2
+              MO Center= -4.0D-28,  6.9D-13, -6.1D-01, r^2= 9.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95      5.839022  3 H  s                118     -5.839022  4 H  s          
+    16      3.800660  1 C  py                13     -3.147852  1 C  py         
+    62     -2.911053  2 O  py               104     -2.559994  3 H  py         
+   127     -2.559994  4 H  py               105      2.389647  3 H  pz         
+   128     -2.389647  4 H  pz                96     -2.347344  3 H  s          
+
+ Vector   23  Occ=0.000000D+00  E= 3.466125D-01  Symmetry=b1
+              MO Center=  3.1D-15,  7.9D-13, -1.0D+00, r^2= 7.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      4.343299  1 C  px               103     -2.765703  3 H  px         
+   126     -2.765703  4 H  px                15      1.163763  1 C  px         
+    31      0.917087  1 C  d  1              58     -0.455342  2 O  px         
+     9      0.427999  1 C  px                61     -0.413783  2 O  px         
+   111      0.307504  3 H  d -2             134     -0.307504  4 H  d -2       
+
+ Vector   24  Occ=0.000000D+00  E= 3.379633D-01  Symmetry=b2
+              MO Center= -1.6D-15, -2.2D-11, -7.9D-01, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      4.424087  1 C  py                13      4.150702  1 C  py         
+    96     -3.712050  3 H  s                119      3.712050  4 H  s          
+    95     -3.284464  3 H  s                118      3.284464  4 H  s          
+   104     -1.823820  3 H  py               127     -1.823820  4 H  py         
+   105     -1.538056  3 H  pz               128      1.538056  4 H  pz         
+
+ Vector   25  Occ=0.000000D+00  E= 3.369883D-01  Symmetry=a1
+              MO Center= -3.2D-16,  2.3D-11, -2.5D-01, r^2= 9.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51     13.207273  2 O  s                  5     -6.707238  1 C  s          
+    95     -5.666804  3 H  s                118     -5.666804  4 H  s          
+   105     -4.664232  3 H  pz               128     -4.664232  4 H  pz         
+    63     -4.028133  2 O  pz                30     -3.749432  1 C  d  0       
+     4      3.242646  1 C  s                 32     -2.796145  1 C  d  2       
+
+ Vector   26  Occ=0.000000D+00  E= 3.667488D-01  Symmetry=a1
+              MO Center=  5.4D-15, -3.5D-14, -6.7D-01, r^2= 8.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      9.423966  1 C  s                  4      6.660545  1 C  s          
+    51     -5.741404  2 O  s                 95     -3.988909  3 H  s          
+   118     -3.988909  4 H  s                 32     -2.208980  1 C  d  2       
+    50     -1.750003  2 O  s                 94     -1.428596  3 H  s          
+   117     -1.428596  4 H  s                 60      1.199533  2 O  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 4.013740D-01  Symmetry=a1
+              MO Center= -1.0D-14, -1.1D-13, -1.2D+00, r^2= 9.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     22.242312  1 C  s                 95    -12.479393  3 H  s          
+   118    -12.479393  4 H  s                  5      7.697186  1 C  s          
+    14     -4.776303  1 C  pz               104      3.637520  3 H  py         
+   127     -3.637520  4 H  py               105     -2.321354  3 H  pz         
+   128     -2.321354  4 H  pz                94     -2.055396  3 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 3.902732D-01  Symmetry=a2
+              MO Center=  1.6D-14, -2.0D-12, -4.8D-01, r^2= 7.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      3.572889  1 C  d -2             103     -3.465381  3 H  px         
+   126      3.465381  4 H  px                23      0.247916  1 C  d -2       
+   111      0.245694  3 H  d -2             134      0.245694  4 H  d -2       
+   114      0.225276  3 H  d  1             137     -0.225276  4 H  d  1       
+   100     -0.198824  3 H  px               123      0.198824  4 H  px         
+
+ Vector   29  Occ=0.000000D+00  E= 4.007926D-01  Symmetry=b2
+              MO Center= -1.7D-14,  6.8D-13, -8.6D-01, r^2= 9.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95     27.171880  3 H  s                118    -27.171880  4 H  s          
+    13    -16.750994  1 C  py               104     -7.783661  3 H  py         
+   127     -7.783661  4 H  py                29      4.202368  1 C  d -1       
+   105      2.573019  3 H  pz               128     -2.573019  4 H  pz         
+    96      2.001379  3 H  s                119     -2.001379  4 H  s          
+
+ Vector   30  Occ=0.000000D+00  E= 4.242481D-01  Symmetry=b1
+              MO Center= -8.1D-16,  1.3D-12, -3.9D-01, r^2= 6.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      2.950264  1 C  d  1              61      2.102612  2 O  px         
+    58      1.977366  2 O  px               103     -1.175044  3 H  px         
+   126     -1.175044  4 H  px                77      0.683152  2 O  d  1       
+    12     -0.626222  1 C  px                15     -0.526352  1 C  px         
+    26      0.500939  1 C  d  1              44      0.317389  1 C  f  1       
+
+ Vector   31  Occ=0.000000D+00  E= 4.870287D-01  Symmetry=a1
+              MO Center= -1.6D-15, -1.3D-11, -9.4D-01, r^2= 7.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      9.758589  1 C  s                 30     -5.888534  1 C  d  0       
+    95     -5.848463  3 H  s                118     -5.848463  4 H  s          
+   105     -5.120578  3 H  pz               128     -5.120578  4 H  pz         
+    14      3.745046  1 C  pz                32     -3.545085  1 C  d  2       
+     5      2.909302  1 C  s                 60      2.421402  2 O  pz         
+
+ Vector   32  Occ=0.000000D+00  E= 4.845893D-01  Symmetry=b2
+              MO Center=  1.4D-15,  1.2D-11, -7.9D-01, r^2= 7.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      4.592238  1 C  py                29      4.435660  1 C  d -1       
+    95     -3.505484  3 H  s                105     -3.510334  3 H  pz         
+   118      3.505484  4 H  s                128      3.510334  4 H  pz         
+    59     -2.299332  2 O  py                62     -2.010289  2 O  py         
+    96     -1.855203  3 H  s                119      1.855203  4 H  s          
+
+ Vector   33  Occ=0.000000D+00  E= 6.104052D-01  Symmetry=b1
+              MO Center=  4.4D-16, -4.2D-15, -5.5D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      5.718692  1 C  px                58     -1.713173  2 O  px         
+   103     -1.699786  3 H  px               126     -1.699786  4 H  px         
+    77     -1.277792  2 O  d  1              61     -1.054171  2 O  px         
+    26     -0.531951  1 C  d  1              15      0.396932  1 C  px         
+    44     -0.374245  1 C  f  1             100     -0.343425  3 H  px         
+
+ Vector   34  Occ=0.000000D+00  E= 5.722269D-01  Symmetry=a1
+              MO Center=  9.1D-17,  1.2D-13, -4.9D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51     11.051920  2 O  s                 14     -7.328835  1 C  pz         
+    95     -5.917564  3 H  s                118     -5.917564  4 H  s          
+    50      5.870140  2 O  s                 30     -5.074858  1 C  d  0       
+     4     -3.333314  1 C  s                105     -2.294923  3 H  pz         
+   128     -2.294923  4 H  pz                32     -2.220186  1 C  d  2       
+
+ Vector   35  Occ=0.000000D+00  E= 7.198813D-01  Symmetry=a1
+              MO Center= -1.2D-15, -5.0D-13,  3.5D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51      5.868647  2 O  s                  5     -3.444641  1 C  s          
+    30     -2.051941  1 C  d  0              63     -1.948397  2 O  pz         
+    14     -1.918048  1 C  pz                50      1.828032  2 O  s          
+   105     -1.664534  3 H  pz               128     -1.664534  4 H  pz         
+    95     -1.532872  3 H  s                118     -1.532872  4 H  s          
+
+ Vector   36  Occ=0.000000D+00  E= 6.696298D-01  Symmetry=b2
+              MO Center= -2.4D-16,  1.8D-11, -2.1D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13     10.540863  1 C  py                95    -10.338653  3 H  s          
+   118     10.338653  4 H  s                 59     -3.962504  2 O  py         
+    16      3.338791  1 C  py                62     -2.764119  2 O  py         
+    96     -2.524692  3 H  s                119      2.524692  4 H  s          
+    75      2.368451  2 O  d -1             104      2.195356  3 H  py         
+
+ Vector   37  Occ=0.000000D+00  E= 6.728629D-01  Symmetry=a1
+              MO Center=  6.4D-16, -1.9D-11, -2.3D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     12.736571  1 C  s                 95     -6.536841  3 H  s          
+   118     -6.536841  4 H  s                 14     -4.868840  1 C  pz         
+    51      4.743427  2 O  s                 30     -4.517250  1 C  d  0       
+   105     -2.781914  3 H  pz               128     -2.781914  4 H  pz         
+    32     -2.481718  1 C  d  2              94     -2.074998  3 H  s          
+
+ Vector   38  Occ=0.000000D+00  E= 7.686491D-01  Symmetry=b2
+              MO Center= -7.6D-17,  8.1D-13, -5.4D-01, r^2= 6.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95    -27.877572  3 H  s                118     27.877572  4 H  s          
+    13     25.836087  1 C  py               104      4.563724  3 H  py         
+   127      4.563724  4 H  py                29     -3.931033  1 C  d -1       
+   105     -3.830600  3 H  pz               128      3.830600  4 H  pz         
+    16      2.727836  1 C  py                94     -2.504248  3 H  s          
+
+ Vector   39  Occ=0.000000D+00  E= 8.208254D-01  Symmetry=a2
+              MO Center=  7.4D-16,  1.0D-13,  1.7D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      2.276933  1 C  d -2              74     -1.618244  2 O  d -2       
+   103     -1.048899  3 H  px               126      1.048899  4 H  px         
+    23     -0.647218  1 C  d -2              41      0.640706  1 C  f -2       
+   111     -0.565084  3 H  d -2             134     -0.565084  4 H  d -2       
+   100      0.271695  3 H  px               123     -0.271695  4 H  px         
+
+ Vector   40  Occ=0.000000D+00  E= 8.288885D-01  Symmetry=b1
+              MO Center=  2.5D-15,  6.3D-13,  7.4D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    61      1.452134  2 O  px                77      1.378113  2 O  d  1       
+    31      1.268427  1 C  d  1             103     -0.858529  3 H  px         
+   126     -0.858529  4 H  px                12      0.754258  1 C  px         
+    15     -0.512195  1 C  px               111      0.508288  3 H  d -2       
+   134     -0.508288  4 H  d -2               9     -0.492072  1 C  px         
+
+ Vector   41  Occ=0.000000D+00  E= 8.731853D-01  Symmetry=a1
+              MO Center=  2.1D-15,  9.0D-13, -8.4D-01, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     33.246039  1 C  s                 95    -13.852526  3 H  s          
+   118    -13.852526  4 H  s                  5     10.107803  1 C  s          
+    14     -7.132819  1 C  pz                51     -4.907016  2 O  s          
+    50     -4.768094  2 O  s                 94     -4.597247  3 H  s          
+   117     -4.597247  4 H  s                 60      4.028590  2 O  pz         
+
+ Vector   42  Occ=0.000000D+00  E= 8.231652D-01  Symmetry=a1
+              MO Center= -5.5D-15, -2.4D-13,  2.6D-01, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      7.721808  1 C  s                 51     -5.399289  2 O  s          
+    30      3.322593  1 C  d  0              50     -3.172568  2 O  s          
+    32      3.107568  1 C  d  2             104      2.539009  3 H  py         
+   127     -2.539009  4 H  py                 5      1.700898  1 C  s          
+    78     -1.532245  2 O  d  2             105      1.386216  3 H  pz         
+
+ Vector   43  Occ=0.000000D+00  E= 8.662890D-01  Symmetry=a2
+              MO Center=  3.3D-15, -5.4D-13, -8.0D-01, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   103      2.481515  3 H  px               126     -2.481515  4 H  px         
+    28     -1.817509  1 C  d -2              23     -1.285547  1 C  d -2       
+   111     -0.907312  3 H  d -2             134     -0.907312  4 H  d -2       
+    74      0.783893  2 O  d -2             114     -0.484726  3 H  d  1       
+   137      0.484726  4 H  d  1              41      0.391161  1 C  f -2       
+
+ Vector   44  Occ=0.000000D+00  E= 8.777503D-01  Symmetry=b2
+              MO Center= -3.1D-15,  1.4D-12, -1.6D-02, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95      3.130040  3 H  s                118     -3.130040  4 H  s          
+    13     -2.313304  1 C  py                75      1.468398  2 O  d -1       
+    24      1.410642  1 C  d -1             105      1.077072  3 H  pz         
+   128     -1.077072  4 H  pz                16     -0.911748  1 C  py         
+    94      0.866101  3 H  s                117     -0.866101  4 H  s          
+
+ Vector   45  Occ=0.000000D+00  E= 9.302806D-01  Symmetry=b2
+              MO Center= -3.8D-16,  7.0D-12, -1.1D+00, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95     21.566868  3 H  s                118    -21.566868  4 H  s          
+    13    -17.674726  1 C  py               104     -6.126523  3 H  py         
+   127     -6.126523  4 H  py                59      3.691107  2 O  py         
+    94      3.226723  3 H  s                117     -3.226723  4 H  s          
+    29      2.431221  1 C  d -1              42     -2.324676  1 C  f -1       
+
+ Vector   46  Occ=0.000000D+00  E= 9.522880D-01  Symmetry=b1
+              MO Center= -1.1D-16, -4.3D-13, -1.2D+00, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      2.523206  1 C  px               103     -1.802825  3 H  px         
+   126     -1.802825  4 H  px                26      1.177541  1 C  d  1       
+   111      0.856865  3 H  d -2             134     -0.856865  4 H  d -2       
+    58      0.763954  2 O  px               114      0.737159  3 H  d  1       
+   137      0.737159  4 H  d  1              15      0.723720  1 C  px         
+
+ Vector   47  Occ=0.000000D+00  E= 9.393728D-01  Symmetry=a1
+              MO Center=  7.6D-16, -8.2D-12, -7.8D-01, r^2= 5.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     21.448212  1 C  s                 95    -10.853282  3 H  s          
+   118    -10.853282  4 H  s                 51      6.107723  2 O  s          
+    94     -4.840894  3 H  s                117     -4.840894  4 H  s          
+    14     -4.767288  1 C  pz               105     -3.299139  3 H  pz         
+   128     -3.299139  4 H  pz               104      2.509154  3 H  py         
+
+ Vector   48  Occ=0.000000D+00  E= 9.865387D-01  Symmetry=b1
+              MO Center=  1.6D-15,  6.8D-13, -5.8D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.911138  1 C  px                77     -1.516368  2 O  d  1       
+    58     -1.437508  2 O  px                31      1.199345  1 C  d  1       
+   114     -1.061477  3 H  d  1             137     -1.061477  4 H  d  1       
+   103     -0.785303  3 H  px               126     -0.785303  4 H  px         
+    44     -0.687567  1 C  f  1              26     -0.529912  1 C  d  1       
+
+ Vector   49  Occ=0.000000D+00  E= 1.029703D+00  Symmetry=a1
+              MO Center= -5.5D-16,  2.7D-11, -4.3D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     12.054285  1 C  s                 14      5.729702  1 C  pz         
+    51     -4.870742  2 O  s                 50     -4.691797  2 O  s          
+     5      3.341947  1 C  s                 95     -2.478335  3 H  s          
+   118     -2.478335  4 H  s                 94     -1.782601  3 H  s          
+   117     -1.782601  4 H  s                105     -1.697497  3 H  pz         
+
+ Vector   50  Occ=0.000000D+00  E= 1.033888D+00  Symmetry=a2
+              MO Center= -9.3D-14, -8.4D-13, -9.1D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      1.690434  1 C  d -2             103     -1.686316  3 H  px         
+   126      1.686316  4 H  px               114      1.064552  3 H  d  1       
+   137     -1.064552  4 H  d  1             100     -0.463768  3 H  px         
+   123      0.463768  4 H  px                23      0.396203  1 C  d -2       
+    41     -0.340964  1 C  f -2              74      0.305099  2 O  d -2       
+
+ Vector   51  Occ=0.000000D+00  E= 1.032443D+00  Symmetry=b2
+              MO Center=  9.4D-14, -3.4D-11, -1.2D+00, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95      4.970438  3 H  s                118     -4.970438  4 H  s          
+    59     -3.256677  2 O  py               104     -2.710895  3 H  py         
+   127     -2.710895  4 H  py                10     -2.562663  1 C  py         
+    94      2.388352  3 H  s                117     -2.388352  4 H  s          
+    24      2.001538  1 C  d -1             112     -1.485334  3 H  d -1       
+
+ Vector   52  Occ=0.000000D+00  E= 1.009201D+00  Symmetry=a1
+              MO Center= -1.1D-15, -2.5D-13, -2.6D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51     -6.167318  2 O  s                  4      6.130332  1 C  s          
+    50     -5.038429  2 O  s                 14      4.402338  1 C  pz         
+    60      4.002148  2 O  pz                 5      2.572564  1 C  s          
+    25      1.529065  1 C  d  0              30     -1.454918  1 C  d  0       
+    63      1.458028  2 O  pz                11      1.249222  1 C  pz         
+
+ Vector   53  Occ=0.000000D+00  E= 1.075793D+00  Symmetry=a1
+              MO Center=  1.4D-15,  7.0D-12, -8.9D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     11.101197  1 C  s                 94     -3.799877  3 H  s          
+   117     -3.799877  4 H  s                 95     -3.491912  3 H  s          
+   118     -3.491912  4 H  s                 50     -2.321533  2 O  s          
+    27     -1.452624  1 C  d  2              14     -1.326990  1 C  pz         
+   115     -1.325166  3 H  d  2             138     -1.325166  4 H  d  2       
+
+ Vector   54  Occ=0.000000D+00  E= 1.077990D+00  Symmetry=b1
+              MO Center= -1.3D-16,  1.9D-13, -1.8D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    58      4.303515  2 O  px                31      2.160204  1 C  d  1       
+    77      1.503368  2 O  d  1              26      1.174008  1 C  d  1       
+    12     -1.033972  1 C  px                44      1.022687  1 C  f  1       
+   103     -0.943658  3 H  px               126     -0.943658  4 H  px         
+    61      0.879154  2 O  px                55     -0.537136  2 O  px         
+
+ Vector   55  Occ=0.000000D+00  E= 1.124555D+00  Symmetry=a2
+              MO Center=  1.7D-15,  3.4D-14, -9.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   111      1.294009  3 H  d -2             134      1.294009  4 H  d -2       
+   100     -0.906044  3 H  px               123      0.906044  4 H  px         
+    41     -0.882598  1 C  f -2             103     -0.694978  3 H  px         
+   126      0.694978  4 H  px                74      0.606267  2 O  d -2       
+   114     -0.143399  3 H  d  1             137      0.143399  4 H  d  1       
+
+ Vector   56  Occ=0.000000D+00  E= 1.076167D+00  Symmetry=b2
+              MO Center= -1.3D-15, -7.4D-15, -4.5D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95      5.336850  3 H  s                118     -5.336850  4 H  s          
+    29      4.790411  1 C  d -1              13     -3.237124  1 C  py         
+    59     -2.125392  2 O  py               105     -1.937140  3 H  pz         
+   128      1.937140  4 H  pz                94      1.856028  3 H  s          
+   117     -1.856028  4 H  s                 24      1.118320  1 C  d -1       
+
+ Vector   57  Occ=0.000000D+00  E= 1.274710D+00  Symmetry=b1
+              MO Center=  5.1D-16,  1.9D-13, -6.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.759910  1 C  px                 9      1.263510  1 C  px         
+    58     -1.176405  2 O  px                77     -0.868874  2 O  d  1       
+    46     -0.818104  1 C  f  3             111      0.654105  3 H  d -2       
+   134     -0.654105  4 H  d -2              26     -0.600750  1 C  d  1       
+   103     -0.549620  3 H  px               126     -0.549620  4 H  px         
+
+ Vector   58  Occ=0.000000D+00  E= 1.271027D+00  Symmetry=a1
+              MO Center= -3.7D-16, -9.1D-13, -3.2D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      5.378263  1 C  d  0              95      4.321582  3 H  s          
+   118      4.321582  4 H  s                 60     -4.267297  2 O  pz         
+    11     -3.384166  1 C  pz               105      3.341138  3 H  pz         
+   128      3.341138  4 H  pz                94     -2.874773  3 H  s          
+   117     -2.874773  4 H  s                 32      2.770834  1 C  d  2       
+
+ Vector   59  Occ=0.000000D+00  E= 1.273160D+00  Symmetry=b2
+              MO Center=  1.2D-16, -7.3D-14, -1.6D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13     13.770208  1 C  py                95    -11.141710  3 H  s          
+   118     11.141710  4 H  s                 59     -7.362369  2 O  py         
+    75      3.509018  2 O  d -1              24      2.463647  1 C  d -1       
+   105     -2.159857  3 H  pz               128      2.159857  4 H  pz         
+   104      1.980267  3 H  py               127      1.980267  4 H  py         
+
+ Vector   60  Occ=0.000000D+00  E= 1.387117D+00  Symmetry=a1
+              MO Center= -4.7D-17,  2.2D-14, -7.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      7.315744  1 C  s                 50     -3.836587  2 O  s          
+    51     -3.035699  2 O  s                  5      2.726940  1 C  s          
+    95     -1.396624  3 H  s                118     -1.396624  4 H  s          
+    60      1.323008  2 O  pz                94     -1.152698  3 H  s          
+   117     -1.152698  4 H  s                 43      1.104301  1 C  f  0       
+
+ Vector   61  Occ=0.000000D+00  E= 1.429704D+00  Symmetry=b1
+              MO Center=  1.3D-16, -2.7D-14, -5.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      4.942003  1 C  px                58     -3.567295  2 O  px         
+    77     -1.891243  2 O  d  1              26     -1.750112  1 C  d  1       
+     9      1.533168  1 C  px                46      1.253309  1 C  f  3       
+    61     -0.972118  2 O  px               100     -0.959690  3 H  px         
+   123     -0.959690  4 H  px               103     -0.929645  3 H  px         
+
+ Vector   62  Occ=0.000000D+00  E= 1.447446D+00  Symmetry=a1
+              MO Center=  1.6D-17, -2.9D-13, -2.3D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      6.845287  2 O  s                 14     -5.495552  1 C  pz         
+    51      5.404019  2 O  s                 95     -4.041163  3 H  s          
+   118     -4.041163  4 H  s                 60     -2.719553  2 O  pz         
+     4     -2.424880  1 C  s                 43     -1.965482  1 C  f  0       
+    11     -1.900765  1 C  pz                63     -1.443663  2 O  pz         
+
+ Vector   63  Occ=0.000000D+00  E= 1.479397D+00  Symmetry=b2
+              MO Center=  1.2D-15, -7.0D-14, -4.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13     10.424562  1 C  py                95    -10.150419  3 H  s          
+   118     10.150419  4 H  s                 59     -4.868923  2 O  py         
+   104      2.816313  3 H  py               127      2.816313  4 H  py         
+    75      2.153449  2 O  d -1             105     -1.408729  3 H  pz         
+   128      1.408729  4 H  pz                40     -1.317217  1 C  f -3       
+
+ Vector   64  Occ=0.000000D+00  E= 1.519681D+00  Symmetry=a2
+              MO Center= -2.5D-15,  4.3D-15, -5.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    41      2.245652  1 C  f -2              28      1.684150  1 C  d -2       
+    74     -1.586991  2 O  d -2             103     -1.576684  3 H  px         
+   126      1.576684  4 H  px               114      1.076299  3 H  d  1       
+   137     -1.076299  4 H  d  1              23      0.817049  1 C  d -2       
+   100      0.390627  3 H  px               123     -0.390627  4 H  px         
+
+ Vector   65  Occ=0.000000D+00  E= 1.588019D+00  Symmetry=b2
+              MO Center=  9.0D-16,  1.8D-11, -5.9D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13     24.930873  1 C  py                95    -24.391887  3 H  s          
+   118     24.391887  4 H  s                 94     -5.885342  3 H  s          
+   117      5.885342  4 H  s                104      4.115787  3 H  py         
+   127      4.115787  4 H  py               105     -3.468650  3 H  pz         
+   128      3.468650  4 H  pz                29     -3.132350  1 C  d -1       
+
+ Vector   66  Occ=0.000000D+00  E= 1.598709D+00  Symmetry=a1
+              MO Center=  3.8D-17, -1.7D-11, -4.6D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     15.038672  1 C  s                 14    -10.864844  1 C  pz         
+    95     -9.052451  3 H  s                118     -9.052451  4 H  s          
+    51      4.877907  2 O  s                 30     -3.846780  1 C  d  0       
+    60      3.493685  2 O  pz                50      3.296020  2 O  s          
+    94     -3.107689  3 H  s                117     -3.107689  4 H  s          
+
+ Vector   67  Occ=0.000000D+00  E= 1.651282D+00  Symmetry=b1
+              MO Center= -1.4D-18, -2.5D-15, -6.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      2.221152  1 C  px                44     -1.996813  1 C  f  1       
+   111      1.192899  3 H  d -2             134     -1.192899  4 H  d -2       
+    31      1.184436  1 C  d  1              26      1.172407  1 C  d  1       
+   103     -1.174127  3 H  px               126     -1.174127  4 H  px         
+   114     -0.727264  3 H  d  1             137     -0.727264  4 H  d  1       
+
+ Vector   68  Occ=0.000000D+00  E= 1.737436D+00  Symmetry=a1
+              MO Center=  2.6D-16,  9.2D-14, -5.0D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     35.898458  1 C  s                 95     -9.888333  3 H  s          
+   118     -9.888333  4 H  s                 50     -9.436512  2 O  s          
+    94     -9.079755  3 H  s                117     -9.079755  4 H  s          
+     5      5.916748  1 C  s                 27     -4.531900  1 C  d  2       
+    51     -4.483432  2 O  s                 60      3.283160  2 O  pz         
+
+ Vector   69  Occ=0.000000D+00  E= 1.707161D+00  Symmetry=b2
+              MO Center=  4.3D-17, -9.0D-14, -5.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95      5.694506  3 H  s                118     -5.694506  4 H  s          
+    13     -5.051931  1 C  py                24      3.458816  1 C  d -1       
+    94      3.232791  3 H  s                117     -3.232791  4 H  s          
+    29      2.805925  1 C  d -1              59     -1.262849  2 O  py         
+   104     -1.216481  3 H  py               127     -1.216481  4 H  py         
+
+ Vector   70  Occ=0.000000D+00  E= 1.849046D+00  Symmetry=b1
+              MO Center=  3.3D-18,  7.7D-13, -3.1D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      2.883673  1 C  d  1              58      2.890110  2 O  px         
+   100     -1.968849  3 H  px               123     -1.968849  4 H  px         
+    77      1.653462  2 O  d  1              44      1.321643  1 C  f  1       
+    46      1.258045  1 C  f  3             103     -1.048794  3 H  px         
+   126     -1.048794  4 H  px               114      0.926337  3 H  d  1       
+
+ Vector   71  Occ=0.000000D+00  E= 1.966523D+00  Symmetry=b2
+              MO Center=  3.1D-16,  9.7D-13, -7.0D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    94      7.474017  3 H  s                117     -7.474017  4 H  s          
+    95      7.236869  3 H  s                118     -7.236869  4 H  s          
+    10     -6.292124  1 C  py                24      5.609087  1 C  d -1       
+   101     -4.994024  3 H  py               124     -4.994024  4 H  py         
+   104     -2.772900  3 H  py               127     -2.772900  4 H  py         
+
+ Vector   72  Occ=0.000000D+00  E= 2.034050D+00  Symmetry=a2
+              MO Center= -1.7D-16, -8.2D-13, -9.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      3.646861  1 C  d -2             100     -3.430457  3 H  px         
+   123      3.430457  4 H  px                41     -2.335030  1 C  f -2       
+   111      1.382440  3 H  d -2             134      1.382440  4 H  d -2       
+   103     -1.367533  3 H  px               126      1.367533  4 H  px         
+    28      0.697467  1 C  d -2             114      0.563002  3 H  d  1       
+
+ Vector   73  Occ=0.000000D+00  E= 2.036389D+00  Symmetry=a1
+              MO Center=  6.4D-17,  1.6D-12, -6.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51      6.034971  2 O  s                 50      5.667070  2 O  s          
+    25     -3.839522  1 C  d  0              30     -3.812116  1 C  d  0       
+    94     -3.411097  3 H  s                117     -3.411097  4 H  s          
+   105     -2.677010  3 H  pz               128     -2.677010  4 H  pz         
+     5     -2.598547  1 C  s                 27     -2.564953  1 C  d  2       
+
+ Vector   74  Occ=0.000000D+00  E= 2.102825D+00  Symmetry=a1
+              MO Center= -2.3D-17, -2.2D-12, -6.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     13.573629  1 C  s                 95     -7.615898  3 H  s          
+   118     -7.615898  4 H  s                 94     -5.196817  3 H  s          
+   117     -5.196817  4 H  s                 50      4.954384  2 O  s          
+    11     -4.164377  1 C  pz                14     -4.079387  1 C  pz         
+    51      3.113982  2 O  s                 60     -2.768270  2 O  pz         
+
+ Vector   75  Occ=0.000000D+00  E= 2.175781D+00  Symmetry=b2
+              MO Center= -3.8D-16, -3.9D-13, -6.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13     15.678131  1 C  py                95    -13.894374  3 H  s          
+   118     13.894374  4 H  s                 59     -7.109981  2 O  py         
+    42      5.934854  1 C  f -1             102      4.226167  3 H  pz         
+   125     -4.226167  4 H  pz               104      3.117527  3 H  py         
+   127      3.117527  4 H  py                75      2.431464  2 O  d -1       
+
+ Vector   76  Occ=0.000000D+00  E= 2.247716D+00  Symmetry=b1
+              MO Center=  9.6D-17, -4.9D-14,  5.5D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    92      1.088884  2 O  f  3              46     -0.981661  1 C  f  3       
+   100      0.551657  3 H  px               123      0.551657  4 H  px         
+    77     -0.539225  2 O  d  1               9      0.391568  1 C  px         
+    58     -0.367155  2 O  px                72      0.340578  2 O  d  1       
+    90      0.270774  2 O  f  1              12     -0.265038  1 C  px         
+
+ Vector   77  Occ=0.000000D+00  E= 2.278879D+00  Symmetry=b2
+              MO Center= -9.0D-15,  1.4D-12,  1.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      3.468669  1 C  f -1              59     -3.388646  2 O  py         
+    13      2.882829  1 C  py               102      2.545571  3 H  pz         
+   125     -2.545571  4 H  pz                95     -1.769006  3 H  s          
+   118      1.769006  4 H  s                 40      1.618190  1 C  f -3       
+   101      1.278373  3 H  py               124      1.278373  4 H  py         
+
+ Vector   78  Occ=0.000000D+00  E= 2.295292D+00  Symmetry=a1
+              MO Center= -2.3D-17, -1.4D-12,  2.4D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      5.846963  1 C  s                 94     -3.148835  3 H  s          
+   117     -3.148835  4 H  s                 60     -2.894738  2 O  pz         
+    11     -2.498372  1 C  pz                95     -2.193147  3 H  s          
+   118     -2.193147  4 H  s                 51      2.020301  2 O  s          
+    50      1.864490  2 O  s                 27     -1.805958  1 C  d  2       
+
+ Vector   79  Occ=0.000000D+00  E= 2.272278D+00  Symmetry=a2
+              MO Center=  8.8D-15,  3.9D-14,  6.5D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    69      1.266813  2 O  d -2              28      0.976267  1 C  d -2       
+    74     -0.925465  2 O  d -2             103     -0.704886  3 H  px         
+   126      0.704886  4 H  px                41     -0.360288  1 C  f -2       
+    87      0.356941  2 O  f -2             114     -0.143213  3 H  d  1       
+   137      0.143213  4 H  d  1              34      0.114424  1 C  f -2       
+
+ Vector   80  Occ=0.000000D+00  E= 2.474200D+00  Symmetry=b1
+              MO Center= -3.3D-17,  4.2D-15,  7.0D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.180133  1 C  px                44      1.078191  1 C  f  1       
+    90      1.004952  2 O  f  1              12      0.970312  1 C  px         
+    46      0.911721  1 C  f  3              26      0.903092  1 C  d  1       
+   100     -0.899875  3 H  px               123     -0.899875  4 H  px         
+    72      0.831977  2 O  d  1              77     -0.822619  2 O  d  1       
+
+ Vector   81  Occ=0.000000D+00  E= 2.463538D+00  Symmetry=a1
+              MO Center= -3.1D-17,  4.5D-13,  9.8D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      6.306772  2 O  s                 14     -4.732174  1 C  pz         
+     4     -4.253855  1 C  s                 51      4.245256  2 O  s          
+    25     -2.244217  1 C  d  0               5     -1.584376  1 C  s          
+    76     -1.551665  2 O  d  0              30     -1.520446  1 C  d  0       
+    95     -1.447602  3 H  s                118     -1.447602  4 H  s          
+
+ Vector   82  Occ=0.000000D+00  E= 2.508707D+00  Symmetry=b2
+              MO Center=  6.5D-19, -6.6D-13,  5.5D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    94     -4.626273  3 H  s                117      4.626273  4 H  s          
+    95     -4.522390  3 H  s                118      4.522390  4 H  s          
+    10      4.264552  1 C  py                24     -2.727468  1 C  d -1       
+    13      2.613029  1 C  py                29     -2.624412  1 C  d -1       
+    59      2.138216  2 O  py                42     -2.124037  1 C  f -1       
+
+ Vector   83  Occ=0.000000D+00  E= 2.580076D+00  Symmetry=a1
+              MO Center= -3.8D-18, -6.0D-14,  2.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      7.815993  1 C  s                 95     -2.568157  3 H  s          
+   118     -2.568157  4 H  s                 94     -2.216377  3 H  s          
+   117     -2.216377  4 H  s                 25      1.777887  1 C  d  0       
+    50     -1.583668  2 O  s                 43      1.277159  1 C  f  0       
+    91     -1.088044  2 O  f  2              32     -1.075473  1 C  d  2       
+
+ Vector   84  Occ=0.000000D+00  E= 2.730294D+00  Symmetry=b1
+              MO Center= -3.8D-19, -2.2D-14,  7.4D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    58      3.683368  2 O  px                26      3.399369  1 C  d  1       
+    77      1.713834  2 O  d  1              90     -1.329992  2 O  f  1       
+    72      1.195986  2 O  d  1             100     -1.172141  3 H  px         
+   123     -1.172141  4 H  px                46      0.777577  1 C  f  3       
+    31      0.750949  1 C  d  1             103     -0.658569  3 H  px         
+
+ Vector   85  Occ=0.000000D+00  E= 2.747410D+00  Symmetry=a2
+              MO Center=  3.8D-17, -8.2D-15,  4.7D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    41      1.910779  1 C  f -2              87      1.675117  2 O  f -2       
+    23      1.404066  1 C  d -2              74     -1.410076  2 O  d -2       
+    28      0.827202  1 C  d -2             103     -0.623512  3 H  px         
+   126      0.623512  4 H  px               114      0.605319  3 H  d  1       
+   137     -0.605319  4 H  d  1              69     -0.462310  2 O  d -2       
+
+ Vector   86  Occ=0.000000D+00  E= 2.805113D+00  Symmetry=a1
+              MO Center=  2.4D-18, -1.6D-13, -2.0D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      4.956986  1 C  pz                50     -4.877881  2 O  s          
+    14      4.536190  1 C  pz                60      4.042553  2 O  pz         
+    51     -3.908096  2 O  s                 94      3.458618  3 H  s          
+   117      3.458618  4 H  s                 95      1.665492  3 H  s          
+   118      1.665492  4 H  s                101     -1.630487  3 H  py         
+
+ Vector   87  Occ=0.000000D+00  E= 2.883811D+00  Symmetry=b2
+              MO Center=  1.4D-16, -1.0D-14,  1.6D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      5.701607  1 C  d -1              94      5.426346  3 H  s          
+   117     -5.426346  4 H  s                 59     -5.037652  2 O  py         
+    95      3.457872  3 H  s                118     -3.457872  4 H  s          
+    29      2.896735  1 C  d -1              75      2.413599  2 O  d -1       
+   101     -1.815202  3 H  py               124     -1.815202  4 H  py         
+
+ Vector   88  Occ=0.000000D+00  E= 2.870296D+00  Symmetry=a1
+              MO Center=  1.4D-17,  2.5D-14,  3.4D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      8.251616  2 O  s                 11     -6.543561  1 C  pz         
+    60     -6.263151  2 O  pz                51      4.539757  2 O  s          
+    94     -4.113441  3 H  s                117     -4.113441  4 H  s          
+    27     -3.022018  1 C  d  2              25     -2.891497  1 C  d  0       
+    14     -2.869831  1 C  pz                76      2.224271  2 O  d  0       
+
+ Vector   89  Occ=0.000000D+00  E= 3.061302D+00  Symmetry=b2
+              MO Center= -1.6D-15,  1.8D-13, -5.1D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      4.845621  1 C  py                95     -4.659320  3 H  s          
+   118      4.659320  4 H  s                 59     -3.311342  2 O  py         
+    10      2.914746  1 C  py                24      2.626702  1 C  d -1       
+    75      1.390559  2 O  d -1             104      1.350092  3 H  py         
+   127      1.350092  4 H  py               105     -1.327814  3 H  pz         
+
+ Vector   90  Occ=0.000000D+00  E= 3.131888D+00  Symmetry=b1
+              MO Center=  1.8D-18,  1.7D-14, -3.0D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    58      4.429550  2 O  px                 9     -4.026307  1 C  px         
+    12     -3.388108  1 C  px                26      2.262302  1 C  d  1       
+    77      2.132370  2 O  d  1               6      1.164849  1 C  px         
+    44      0.959594  1 C  f  1              72      0.914663  2 O  d  1       
+    90     -0.911067  2 O  f  1              31      0.771843  1 C  d  1       
+
+ Vector   91  Occ=0.000000D+00  E= 3.168127D+00  Symmetry=a1
+              MO Center= -3.6D-18,  2.7D-14, -7.4D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      4.676455  1 C  s                 60      3.386987  2 O  pz         
+    50     -2.524067  2 O  s                 95     -2.463114  3 H  s          
+   118     -2.463114  4 H  s                 11      2.417507  1 C  pz         
+    43     -1.603186  1 C  f  0              30     -1.515309  1 C  d  0       
+     2      1.435830  1 C  s                  5      1.341444  1 C  s          
+
+ Vector   92  Occ=0.000000D+00  E= 3.250109D+00  Symmetry=a2
+              MO Center= -2.1D-15, -2.6D-14, -7.4D-01, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      1.142800  1 C  d -2              18     -0.897033  1 C  d -2       
+    28     -0.392783  1 C  d -2              41     -0.343595  1 C  f -2       
+    97     -0.291012  3 H  px               120      0.291012  4 H  px         
+   106      0.237114  3 H  d -2             129      0.237114  4 H  d -2       
+    34      0.232717  1 C  f -2             100     -0.214777  3 H  px         
+
+ Vector   93  Occ=0.000000D+00  E= 3.462788D+00  Symmetry=b1
+              MO Center=  2.1D-17,  3.3D-14, -6.4D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.753663  1 C  f  3              12      0.716233  1 C  px         
+     9      0.603442  1 C  px               100     -0.601948  3 H  px         
+   123     -0.601948  4 H  px                21      0.451472  1 C  d  1       
+   111      0.425828  3 H  d -2             134     -0.425828  4 H  d -2       
+    90     -0.414984  2 O  f  1              37     -0.409864  1 C  f  1       
+
+ Vector   94  Occ=0.000000D+00  E= 3.486128D+00  Symmetry=a1
+              MO Center= -4.0D-17, -2.9D-14, -5.0D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      2.802513  1 C  s                 11     -2.464987  1 C  pz         
+    94     -1.924868  3 H  s                117     -1.924868  4 H  s          
+    14     -1.778064  1 C  pz                50      1.584202  2 O  s          
+    60     -1.481666  2 O  pz                95     -1.365775  3 H  s          
+   118     -1.365775  4 H  s                 51      1.094827  2 O  s          
+
+ Vector   95  Occ=0.000000D+00  E= 3.576305D+00  Symmetry=b1
+              MO Center= -1.0D-20, -1.5D-13, -7.8D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      1.663683  1 C  d  1              37      0.732294  1 C  f  1       
+    58      0.703871  2 O  px                39      0.645129  1 C  f  3       
+    21     -0.524457  1 C  d  1              44     -0.509741  1 C  f  1       
+   100     -0.491314  3 H  px               123     -0.491314  4 H  px         
+    77      0.466266  2 O  d  1              46     -0.408695  1 C  f  3       
+
+ Vector   96  Occ=0.000000D+00  E= 3.582119D+00  Symmetry=b2
+              MO Center=  3.1D-17, -7.4D-14, -6.5D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      5.951669  1 C  py                95     -5.926898  3 H  s          
+   118      5.926898  4 H  s                 94     -4.013564  3 H  s          
+   117      4.013564  4 H  s                 10      3.045427  1 C  py         
+    24     -3.052929  1 C  d -1              29     -1.689026  1 C  d -1       
+    59      1.391226  2 O  py               102     -1.268652  3 H  pz         
+
+ Vector   97  Occ=0.000000D+00  E= 3.656469D+00  Symmetry=a2
+              MO Center=  9.6D-17,  1.4D-13, -6.6D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      1.371662  1 C  d -2              34     -0.960278  1 C  f -2       
+   100     -0.914728  3 H  px               123      0.914728  4 H  px         
+   111      0.551682  3 H  d -2             134      0.551682  4 H  d -2       
+    18     -0.484361  1 C  d -2             109      0.406963  3 H  d  1       
+   132     -0.406963  4 H  d  1             103     -0.249119  3 H  px         
+
+ Vector   98  Occ=0.000000D+00  E= 3.706029D+00  Symmetry=a1
+              MO Center=  1.8D-18,  1.1D-12, -7.1D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     16.984600  1 C  s                 95     -5.709302  3 H  s          
+   118     -5.709302  4 H  s                 94     -4.152490  3 H  s          
+   117     -4.152490  4 H  s                 14     -3.890520  1 C  pz         
+    27     -3.034306  1 C  d  2              50     -2.908793  2 O  s          
+    60      2.733138  2 O  pz                 5      2.077038  1 C  s          
+
+ Vector   99  Occ=0.000000D+00  E= 3.732460D+00  Symmetry=b2
+              MO Center=  3.3D-15, -1.3D-12, -6.7D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13     15.502986  1 C  py                95    -15.494300  3 H  s          
+   118     15.494300  4 H  s                 94     -7.382522  3 H  s          
+   117      7.382522  4 H  s                 10      7.017606  1 C  py         
+    59     -3.689473  2 O  py               104      3.330566  3 H  py         
+   127      3.330566  4 H  py               101      2.712146  3 H  py         
+
+ Vector  100  Occ=0.000000D+00  E= 3.921888D+00  Symmetry=a1
+              MO Center= -4.4D-18, -9.0D-13, -7.8D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      7.073382  1 C  s                 94     -2.905957  3 H  s          
+   117     -2.905957  4 H  s                 27     -1.831844  1 C  d  2       
+    50     -1.769498  2 O  s                  3     -1.071082  1 C  s          
+    95     -0.945678  3 H  s                118     -0.945678  4 H  s          
+    43      0.925906  1 C  f  0              45      0.920341  1 C  f  2       
+
+ Vector  101  Occ=0.000000D+00  E= 3.953541D+00  Symmetry=b2
+              MO Center=  1.0D-16,  1.4D-12, -5.6D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      6.434725  1 C  py                10     -4.068318  1 C  py         
+    95     -3.820890  3 H  s                118      3.820890  4 H  s          
+    59     -3.755158  2 O  py                94      2.891705  3 H  s          
+   117     -2.891705  4 H  s                 24      2.355280  1 C  d -1       
+   101     -2.237746  3 H  py               124     -2.237746  4 H  py         
+
+ Vector  102  Occ=0.000000D+00  E= 4.069144D+00  Symmetry=b1
+              MO Center=  6.1D-23, -1.4D-14,  2.6D-02, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.534618  1 C  px                21     -0.939948  1 C  d  1       
+    44      0.861611  1 C  f  1              55      0.831815  2 O  px         
+    90      0.772800  2 O  f  1              37     -0.706151  1 C  f  1       
+    52     -0.701308  2 O  px                72     -0.702659  2 O  d  1       
+    58     -0.582473  2 O  px               100     -0.467551  3 H  px         
+
+ Vector  103  Occ=0.000000D+00  E= 4.127962D+00  Symmetry=b2
+              MO Center=  1.0D-15,  1.6D-12, -6.6D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      7.762185  1 C  py                94     -7.189399  3 H  s          
+   117      7.189399  4 H  s                 95     -6.428791  3 H  s          
+   118      6.428791  4 H  s                 13      5.260094  1 C  py         
+    24     -4.052314  1 C  d -1             101      3.110433  3 H  py         
+   124      3.110433  4 H  py               104      1.905621  3 H  py         
+
+ Vector  104  Occ=0.000000D+00  E= 4.167667D+00  Symmetry=a1
+              MO Center=  1.9D-18, -2.0D-12, -5.9D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      7.023410  1 C  s                 11     -3.837402  1 C  pz         
+    94     -3.377155  3 H  s                117     -3.377155  4 H  s          
+    95     -2.313120  3 H  s                118     -2.313120  4 H  s          
+    14     -1.927098  1 C  pz                60     -1.397280  2 O  pz         
+   101      1.326207  3 H  py               124     -1.326207  4 H  py         
+
+ Vector  105  Occ=0.000000D+00  E= 4.178786D+00  Symmetry=a2
+              MO Center= -8.7D-16, -6.7D-14, -7.7D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   100      0.996046  3 H  px               123     -0.996046  4 H  px         
+    23     -0.856860  1 C  d -2              34      0.741253  1 C  f -2       
+   103      0.561093  3 H  px               109      0.560047  3 H  d  1       
+   126     -0.561093  4 H  px               132     -0.560047  4 H  d  1       
+    87      0.520642  2 O  f -2              41      0.483071  1 C  f -2       
+
+ Vector  106  Occ=0.000000D+00  E= 4.210584D+00  Symmetry=b2
+              MO Center= -3.9D-17,  6.8D-13, -6.1D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      5.302911  1 C  py                94     -3.794646  3 H  s          
+   117      3.794646  4 H  s                101      2.353407  3 H  py         
+   124      2.353407  4 H  py                24     -2.317815  1 C  d -1       
+   102     -1.548019  3 H  pz               125      1.548019  4 H  pz         
+    13     -1.011957  1 C  py                42     -1.015573  1 C  f -1       
+
+ Vector  107  Occ=0.000000D+00  E= 4.253497D+00  Symmetry=a1
+              MO Center=  6.4D-18, -4.7D-13, -9.8D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      4.449485  1 C  pz                50     -4.124985  2 O  s          
+    25      3.254555  1 C  d  0              51     -3.149562  2 O  s          
+     4      2.875345  1 C  s                 30      2.832715  1 C  d  0       
+    60     -2.815543  2 O  pz                95      2.375345  3 H  s          
+   118      2.375345  4 H  s                 76      1.833300  2 O  d  0       
+
+ Vector  108  Occ=0.000000D+00  E= 4.383455D+00  Symmetry=b1
+              MO Center=  1.2D-20,  1.2D-13, -8.1D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.805817  1 C  px                26      0.773889  1 C  d  1       
+    31      0.758238  1 C  d  1              37      0.682685  1 C  f  1       
+   100     -0.625437  3 H  px               123     -0.625437  4 H  px         
+    58      0.620097  2 O  px               109      0.588915  3 H  d  1       
+   132      0.588915  4 H  d  1             103     -0.550093  3 H  px         
+
+ Vector  109  Occ=0.000000D+00  E= 4.584943D+00  Symmetry=a1
+              MO Center= -1.2D-19,  7.7D-15, -6.5D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      3.505060  1 C  pz                50     -2.669311  2 O  s          
+    11      1.853095  1 C  pz                51     -1.752784  2 O  s          
+    95      1.320371  3 H  s                118      1.320371  4 H  s          
+    57      1.190727  2 O  pz                30      0.913310  1 C  d  0       
+    76      0.898426  2 O  d  0              36      0.869808  1 C  f  0       
+
+ Vector  110  Occ=0.000000D+00  E= 4.663237D+00  Symmetry=b1
+              MO Center=  8.8D-19,  2.3D-12, -1.0D+00, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   100     -2.038967  3 H  px               123     -2.038967  4 H  px         
+     9      1.867595  1 C  px                12      1.727147  1 C  px         
+    26      1.151702  1 C  d  1              46      1.065317  1 C  f  3       
+    97      0.903636  3 H  px               120      0.903636  4 H  px         
+   103     -0.588761  3 H  px               126     -0.588761  4 H  px         
+
+ Vector  111  Occ=0.000000D+00  E= 4.698504D+00  Symmetry=a2
+              MO Center=  6.1D-18, -2.4D-12, -1.1D+00, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   100      2.510590  3 H  px               123     -2.510590  4 H  px         
+    23     -2.264652  1 C  d -2              41      1.188606  1 C  f -2       
+    97     -0.875121  3 H  px               120      0.875121  4 H  px         
+   111     -0.651684  3 H  d -2             134     -0.651684  4 H  d -2       
+   106     -0.500185  3 H  d -2             129     -0.500185  4 H  d -2       
+
+ Vector  112  Occ=0.000000D+00  E= 4.774550D+00  Symmetry=a1
+              MO Center= -3.5D-19, -1.4D-14, -8.2D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      4.750790  2 O  s                  4     -4.091576  1 C  s          
+    25     -3.991099  1 C  d  0              11     -2.459012  1 C  pz         
+    51      2.372569  2 O  s                102     -2.212034  3 H  pz         
+   125     -2.212034  4 H  pz                27     -1.756615  1 C  d  2       
+     5     -1.718406  1 C  s                 60     -1.655995  2 O  pz         
+
+ Vector  113  Occ=0.000000D+00  E= 5.048781D+00  Symmetry=b1
+              MO Center= -6.7D-21,  2.0D-14, -5.2D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      2.457054  1 C  px                55     -1.168380  2 O  px         
+    58     -1.061929  2 O  px                72     -0.919614  2 O  d  1       
+    26     -0.860235  1 C  d  1              37     -0.863249  1 C  f  1       
+    39      0.835067  1 C  f  3              77     -0.734778  2 O  d  1       
+   106      0.685031  3 H  d -2             129     -0.685031  4 H  d -2       
+
+ Vector  114  Occ=0.000000D+00  E= 4.988118D+00  Symmetry=b2
+              MO Center=  2.1D-17, -1.8D-14, -1.1D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      3.490161  1 C  py                95     -3.031065  3 H  s          
+   118      3.031065  4 H  s                 13      2.913377  1 C  py         
+    94     -2.201312  3 H  s                117      2.201312  4 H  s          
+    59     -2.130643  2 O  py                42      1.921017  1 C  f -1       
+   101      1.720121  3 H  py               124      1.720121  4 H  py         
+
+ Vector  115  Occ=0.000000D+00  E= 5.101255D+00  Symmetry=b2
+              MO Center=  1.9D-18,  7.4D-13, -1.1D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   102      3.917975  3 H  pz               125     -3.917975  4 H  pz         
+    42      3.404711  1 C  f -1              10     -2.941643  1 C  py         
+    24     -1.858814  1 C  d -1              59     -1.630959  2 O  py         
+    13      1.467925  1 C  py               101      1.318273  3 H  py         
+   124      1.318273  4 H  py                95     -1.152077  3 H  s          
+
+ Vector  116  Occ=0.000000D+00  E= 5.160681D+00  Symmetry=b1
+              MO Center=  2.1D-19,  8.8D-14, -1.9D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      2.034482  1 C  d  1              58      1.540583  2 O  px         
+    55      1.480070  2 O  px                72      1.113282  2 O  d  1       
+    77      0.930166  2 O  d  1              90     -0.833984  2 O  f  1       
+    37      0.823572  1 C  f  1               9     -0.803961  1 C  px         
+   100     -0.768523  3 H  px               123     -0.768523  4 H  px         
+
+ Vector  117  Occ=0.000000D+00  E= 5.290454D+00  Symmetry=a2
+              MO Center=  7.1D-17, -9.0D-14, -8.6D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.114213  1 C  f -2             106     -0.819839  3 H  d -2       
+   129     -0.819839  4 H  d -2              18     -0.760334  1 C  d -2       
+    97      0.519020  3 H  px               120     -0.519020  4 H  px         
+   103     -0.407761  3 H  px               126      0.407761  4 H  px         
+    87      0.358235  2 O  f -2              28      0.351287  1 C  d -2       
+
+ Vector  118  Occ=0.000000D+00  E= 5.296568D+00  Symmetry=a1
+              MO Center=  1.5D-18, -5.1D-13, -9.7D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      2.247063  1 C  d  0             102      1.897678  3 H  pz         
+   125      1.897678  4 H  pz                27      1.726270  1 C  d  2       
+    11     -1.218943  1 C  pz                14     -1.200361  1 C  pz         
+   101      0.794065  3 H  py               124     -0.794065  4 H  py         
+    50     -0.769322  2 O  s                  4     -0.694201  1 C  s          
+
+ Vector  119  Occ=0.000000D+00  E= 5.338649D+00  Symmetry=b2
+              MO Center=  1.9D-17, -1.5D-13, -9.3D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95      2.470639  3 H  s                118     -2.470639  4 H  s          
+   101     -2.250871  3 H  py               124     -2.250871  4 H  py         
+    94      1.459675  3 H  s                117     -1.459675  4 H  s          
+    13     -1.403421  1 C  py                42     -1.360949  1 C  f -1       
+    59      1.043115  2 O  py                10     -0.906187  1 C  py         
+
+ Vector  120  Occ=0.000000D+00  E= 5.400042D+00  Symmetry=a1
+              MO Center=  8.4D-19, -1.4D-13, -5.8D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      4.014524  1 C  s                 95     -2.068961  3 H  s          
+   118     -2.068961  4 H  s                 11     -2.042263  1 C  pz         
+    50      1.933053  2 O  s                 57     -1.387158  2 O  pz         
+    14     -1.291085  1 C  pz                 3     -1.001913  1 C  s          
+    94     -0.980601  3 H  s                117     -0.980601  4 H  s          
+
+ Vector  121  Occ=0.000000D+00  E= 5.895198D+00  Symmetry=a1
+              MO Center= -4.2D-18,  1.8D-13, -6.3D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      6.578447  2 O  s                 11     -5.267902  1 C  pz         
+    51      3.008652  2 O  s                 60     -2.847496  2 O  pz         
+    94     -2.837772  3 H  s                117     -2.837772  4 H  s          
+    95     -2.722231  3 H  s                118     -2.722231  4 H  s          
+    14     -2.575981  1 C  pz               101      2.271989  3 H  py         
+
+ Vector  122  Occ=0.000000D+00  E= 6.096575D+00  Symmetry=b2
+              MO Center= -2.7D-18,  5.8D-13, -2.5D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    94      6.182632  3 H  s                117     -6.182632  4 H  s          
+    10     -5.036429  1 C  py                24      4.179703  1 C  d -1       
+    59     -3.630810  2 O  py               102      2.778101  3 H  pz         
+   125     -2.778101  4 H  pz                95      2.319802  3 H  s          
+   118     -2.319802  4 H  s                101     -2.087763  3 H  py         
+
+ Vector  123  Occ=0.000000D+00  E= 6.216435D+00  Symmetry=a1
+              MO Center=  1.9D-16,  2.6D-14,  8.5D-02, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      9.112105  2 O  s                 11     -8.029098  1 C  pz         
+    94     -5.079678  3 H  s                117     -5.079678  4 H  s          
+    60     -4.976565  2 O  pz                51      4.628404  2 O  s          
+    14     -4.169826  1 C  pz                57     -2.726226  2 O  pz         
+    95     -2.367169  3 H  s                118     -2.367169  4 H  s          
+
+ Vector  124  Occ=0.000000D+00  E= 6.562175D+00  Symmetry=b2
+              MO Center=  3.8D-18, -4.2D-13, -3.6D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      9.493396  1 C  py                94     -8.633529  3 H  s          
+   117      8.633529  4 H  s                 95     -7.553311  3 H  s          
+   118      7.553311  4 H  s                 13      6.885566  1 C  py         
+   101      3.876138  3 H  py               124      3.876138  4 H  py         
+    24     -3.056829  1 C  d -1             102     -1.915159  3 H  pz         
+
+ Vector  125  Occ=0.000000D+00  E= 6.509335D+00  Symmetry=b1
+              MO Center=  1.6D-19, -1.1D-15,  6.7D-01, r^2= 5.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    85      1.216288  2 O  f  3              92     -0.669366  2 O  f  3       
+    46      0.416426  1 C  f  3             100     -0.350199  3 H  px         
+   123     -0.350199  4 H  px                26      0.254711  1 C  d  1       
+    12      0.228991  1 C  px                 9      0.193425  1 C  px         
+    58      0.132872  2 O  px                44      0.114784  1 C  f  1       
+
+ Vector  126  Occ=0.000000D+00  E= 6.488123D+00  Symmetry=b2
+              MO Center= -1.1D-17, -2.6D-13,  1.6D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95     -6.611091  3 H  s                118      6.611091  4 H  s          
+    10      6.559540  1 C  py                94     -6.188756  3 H  s          
+   117      6.188756  4 H  s                 13      6.112976  1 C  py         
+   101      2.432368  3 H  py               124      2.432368  4 H  py         
+    24     -2.212569  1 C  d -1             104      1.544926  3 H  py         
+
+ Vector  127  Occ=0.000000D+00  E= 6.845362D+00  Symmetry=a2
+              MO Center= -1.8D-17,  1.7D-17,  6.6D-01, r^2= 7.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    80      1.273762  2 O  f -2              87     -0.936313  2 O  f -2       
+    41     -0.844122  1 C  f -2              74      0.725196  2 O  d -2       
+    23     -0.476324  1 C  d -2              28     -0.378425  1 C  d -2       
+    34      0.332509  1 C  f -2             103      0.224834  3 H  px         
+   126     -0.224834  4 H  px               100     -0.216837  3 H  px         
+
+ Vector  128  Occ=0.000000D+00  E= 6.878683D+00  Symmetry=a1
+              MO Center=  1.9D-18,  2.3D-14,  5.4D-01, r^2= 8.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.317093  2 O  s                 84      1.237746  2 O  f  2       
+     4     -1.169848  1 C  s                 11     -0.888807  1 C  pz         
+    91     -0.856705  2 O  f  2              27     -0.815686  1 C  d  2       
+    51      0.782576  2 O  s                 78      0.578751  2 O  d  2       
+    60     -0.566813  2 O  pz                45     -0.537422  1 C  f  2       
+
+ Vector  129  Occ=0.000000D+00  E= 7.068584D+00  Symmetry=b1
+              MO Center=  1.2D-20, -1.0D-14,  5.5D-01, r^2= 7.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    83      1.303514  2 O  f  1              58      1.118958  2 O  px         
+    77      0.716384  2 O  d  1              90     -0.703963  2 O  f  1       
+    26      0.619879  1 C  d  1              37     -0.539803  1 C  f  1       
+    12     -0.505924  1 C  px                21     -0.429675  1 C  d  1       
+    55     -0.377842  2 O  px                44      0.313846  1 C  f  1       
+
+ Vector  130  Occ=0.000000D+00  E= 7.090534D+00  Symmetry=a2
+              MO Center=  6.6D-17,  1.2D-14,  6.2D-01, r^2= 4.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      1.221466  2 O  d -2              69     -0.983560  2 O  d -2       
+    41      0.429067  1 C  f -2              28     -0.362425  1 C  d -2       
+   103      0.302379  3 H  px               126     -0.302379  4 H  px         
+    87      0.272860  2 O  f -2             100      0.212527  3 H  px         
+   123     -0.212527  4 H  px                74      0.196659  2 O  d -2       
+
+ Vector  131  Occ=0.000000D+00  E= 7.116114D+00  Symmetry=a1
+              MO Center= -1.1D-17, -2.5D-14,  6.2D-01, r^2= 6.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      3.058943  2 O  s                 11     -1.931861  1 C  pz         
+    60     -1.785870  2 O  pz                51      1.561115  2 O  s          
+    68     -1.108468  2 O  d  2              94     -1.070908  3 H  s          
+   117     -1.070908  4 H  s                  5     -1.026224  1 C  s          
+    25     -1.013942  1 C  d  0               4     -0.939412  1 C  s          
+
+ Vector  132  Occ=0.000000D+00  E= 7.345997D+00  Symmetry=a1
+              MO Center=  1.5D-18,  8.7D-15,  5.3D-01, r^2= 8.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      3.682872  1 C  s                 50      3.285159  2 O  s          
+    14     -3.106523  1 C  pz                11     -2.863561  1 C  pz         
+    95     -2.426560  3 H  s                118     -2.426560  4 H  s          
+    94     -2.159780  3 H  s                117     -2.159780  4 H  s          
+    51      2.022278  2 O  s                 57     -1.670501  2 O  pz         
+
+ Vector  133  Occ=0.000000D+00  E= 7.489595D+00  Symmetry=b1
+              MO Center= -2.0D-16,  6.7D-16,  6.6D-01, r^2= 5.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    58      1.986604  2 O  px                72      1.702736  2 O  d  1       
+    26      1.626234  1 C  d  1               9     -1.367286  1 C  px         
+    67     -1.276548  2 O  d  1              55      0.654152  2 O  px         
+    12     -0.590725  1 C  px                77      0.587148  2 O  d  1       
+    90     -0.552261  2 O  f  1              44      0.497776  1 C  f  1       
+
+ Vector  134  Occ=0.000000D+00  E= 7.610299D+00  Symmetry=b2
+              MO Center= -3.9D-19, -8.5D-15,  5.3D-01, r^2= 9.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    59     -2.638874  2 O  py                13      2.599668  1 C  py         
+    10      2.135386  1 C  py                70      2.125518  2 O  d -1       
+    95     -1.922303  3 H  s                118      1.922303  4 H  s          
+    35      1.549589  1 C  f -1              56     -1.520372  2 O  py         
+    24      1.409920  1 C  d -1              42      1.277679  1 C  f -1       
+
+ Vector  135  Occ=0.000000D+00  E= 7.662565D+00  Symmetry=a1
+              MO Center= -1.5D-18, -5.3D-15,  6.2D-01, r^2= 6.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      2.973292  2 O  s                 60     -2.667532  2 O  pz         
+    11     -2.505698  1 C  pz                71      1.636441  2 O  d  0       
+    66     -1.226121  2 O  d  0              51      1.212588  2 O  s          
+     4     -1.106510  1 C  s                 14     -1.105209  1 C  pz         
+    94     -1.108859  3 H  s                117     -1.108859  4 H  s          
+
+ Vector  136  Occ=0.000000D+00  E= 7.665845D+00  Symmetry=b2
+              MO Center=  2.3D-18,  9.7D-15,  3.6D-01, r^2= 9.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      3.822221  1 C  py                95     -2.984948  3 H  s          
+   118      2.984948  4 H  s                 59     -2.547634  2 O  py         
+    24      1.986808  1 C  d -1              10      1.484097  1 C  py         
+    75      1.132654  2 O  d -1              65     -1.011188  2 O  d -1       
+    35     -0.968105  1 C  f -1              81      0.810723  2 O  f -1       
+
+ Vector  137  Occ=0.000000D+00  E= 1.487341D+01  Symmetry=a1
+              MO Center= -7.4D-20, -9.6D-15,  3.9D-01, r^2= 9.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      8.423432  1 C  s                 48     -7.175715  2 O  s          
+    47     -4.511573  2 O  s                 25      3.811785  1 C  d  0       
+    57      3.096820  2 O  pz                49      2.501212  2 O  s          
+    94     -2.401221  3 H  s                117     -2.401221  4 H  s          
+     3     -1.916878  1 C  s                 95     -1.843463  3 H  s          
+
+ Vector  138  Occ=0.000000D+00  E= 1.648558D+01  Symmetry=a1
+              MO Center=  2.6D-19,  2.8D-13, -5.7D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     15.849066  1 C  s                  2     14.803165  1 C  s          
+     1      8.042618  1 C  s                 94     -6.319857  3 H  s          
+   117     -6.319857  4 H  s                 95     -6.167894  3 H  s          
+   118     -6.167894  4 H  s                 60      5.375108  2 O  pz         
+    50     -5.215724  2 O  s                101      3.127499  3 H  py         
+
+
+                     DFT Final Beta Molecular Orbital Analysis
+                     -----------------------------------------
+
+ Vector    1  Occ=1.000000D+00  E=-2.062177D+01  Symmetry=a1
+              MO Center= -2.2D-30,  4.3D-18,  6.8D-01, r^2= 1.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.975555  2 O  s                 49      0.042777  2 O  s          
+
+ Vector    2  Occ=1.000000D+00  E=-1.127953D+01  Symmetry=a1
+              MO Center=  1.4D-17,  1.1D-16, -5.3D-01, r^2= 2.7D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.978042  1 C  s                  3      0.044005  1 C  s          
+
+ Vector    3  Occ=1.000000D+00  E=-1.394856D+00  Symmetry=a1
+              MO Center=  9.4D-17, -4.8D-16,  3.2D-01, r^2= 5.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.461917  2 O  s                  2      0.261105  1 C  s          
+    50      0.253857  2 O  s                  4      0.129701  1 C  s          
+    49      0.119449  2 O  s                 57     -0.107341  2 O  pz         
+     8      0.098480  1 C  pz                54     -0.080963  2 O  pz         
+    11      0.070239  1 C  pz                 3      0.053879  1 C  s          
+
+ Vector    4  Occ=1.000000D+00  E=-8.726763D-01  Symmetry=a1
+              MO Center=  8.5D-16, -3.5D-16, -3.6D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.405855  1 C  s                  4      0.314400  1 C  s          
+    48     -0.258743  2 O  s                 50     -0.254828  2 O  s          
+    57     -0.135471  2 O  pz                54     -0.114034  2 O  pz         
+    11     -0.089667  1 C  pz                93      0.088018  3 H  s          
+   116      0.088018  4 H  s                  3      0.086461  1 C  s          
+
+ Vector    5  Occ=1.000000D+00  E=-6.162881D-01  Symmetry=b2
+              MO Center=  2.2D-31,  1.6D-16, -6.4D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.358220  1 C  py                13      0.261521  1 C  py         
+     7      0.251352  1 C  py                93      0.122582  3 H  s          
+   116     -0.122582  4 H  s                 94      0.120955  3 H  s          
+   117     -0.120955  4 H  s                 95     -0.119952  3 H  s          
+   118      0.119952  4 H  s                 56      0.095760  2 O  py         
+
+ Vector    6  Occ=1.000000D+00  E=-6.654524D-01  Symmetry=a1
+              MO Center= -9.3D-30, -6.2D-18,  2.2D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    57      0.345856  2 O  pz                54      0.281040  2 O  pz         
+    11     -0.238142  1 C  pz                50      0.211315  2 O  s          
+     8     -0.208028  1 C  pz                60      0.197577  2 O  pz         
+    48      0.139579  2 O  s                  4      0.127410  1 C  s          
+    14     -0.092707  1 C  pz                94      0.087182  3 H  s          
+
+ Vector    7  Occ=1.000000D+00  E=-6.617524D-01  Symmetry=b1
+              MO Center=  6.9D-16,  3.0D-16,  3.6D-01, r^2= 8.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    55      0.398620  2 O  px                52      0.313856  2 O  px         
+    58      0.248879  2 O  px                 9      0.224462  1 C  px         
+     6      0.169172  1 C  px                12      0.092585  1 C  px         
+
+ Vector    8  Occ=1.000000D+00  E=-2.987982D-01  Symmetry=b1
+              MO Center= -2.6D-15, -1.5D-15, -3.6D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.422033  1 C  px                12      0.374299  1 C  px         
+     6      0.289417  1 C  px                55     -0.277157  2 O  px         
+    58     -0.256201  2 O  px                52     -0.216918  2 O  px         
+    61     -0.090864  2 O  px                15      0.077581  1 C  px         
+    26      0.049646  1 C  d  1              31      0.041816  1 C  d  1       
+
+ Vector    9  Occ=0.000000D+00  E= 3.010366D-02  Symmetry=a1
+              MO Center= -1.3D-14,  2.2D-12, -1.9D+00, r^2= 1.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      4.440347  1 C  s                  4      2.848228  1 C  s          
+    96     -1.715796  3 H  s                119     -1.715796  4 H  s          
+    95     -1.627856  3 H  s                118     -1.627856  4 H  s          
+    51     -1.145680  2 O  s                 14     -0.446875  1 C  pz         
+    63      0.354988  2 O  pz               104      0.343283  3 H  py         
+
+ Vector   10  Occ=0.000000D+00  E= 5.414570D-02  Symmetry=b2
+              MO Center= -1.1D-30, -3.0D-14,  2.4D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    96      1.930297  3 H  s                119     -1.930297  4 H  s          
+    16     -1.089673  1 C  py                62      0.803493  2 O  py         
+    59      0.460272  2 O  py                13     -0.369441  1 C  py         
+    56      0.283058  2 O  py                29     -0.256773  1 C  d -1       
+   105      0.256657  3 H  pz               128     -0.256657  4 H  pz         
+
+ Vector   11  Occ=0.000000D+00  E= 4.221834D-02  Symmetry=b2
+              MO Center=  3.0D-28, -2.2D-12, -1.9D+00, r^2= 2.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    96      4.845780  3 H  s                119     -4.845780  4 H  s          
+    16     -2.318618  1 C  py                95      1.865371  3 H  s          
+   118     -1.865371  4 H  s                 13     -1.373000  1 C  py         
+   105      0.339398  3 H  pz               128     -0.339398  4 H  pz         
+   104     -0.308443  3 H  py               127     -0.308443  4 H  py         
+
+ Vector   12  Occ=0.000000D+00  E= 7.362719D-02  Symmetry=a1
+              MO Center= -3.1D-15, -6.4D-14,  2.3D-01, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51      4.330439  2 O  s                  5     -1.973970  1 C  s          
+    17     -1.954205  1 C  pz                14     -1.705818  1 C  pz         
+    95     -1.234187  3 H  s                118     -1.234187  4 H  s          
+    50      0.966499  2 O  s                 30     -0.619217  1 C  d  0       
+    63     -0.543150  2 O  pz                60     -0.392550  2 O  pz         
+
+ Vector   13  Occ=0.000000D+00  E= 8.655360D-02  Symmetry=b1
+              MO Center=  1.9D-14, -1.4D-14, -9.1D-01, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      1.689937  1 C  px                61     -0.570318  2 O  px         
+   103     -0.334258  3 H  px               126     -0.334258  4 H  px         
+    12      0.117541  1 C  px                58      0.108530  2 O  px         
+     9     -0.087357  1 C  px                 6     -0.080924  1 C  px         
+    26      0.062630  1 C  d  1              46      0.032384  1 C  f  3       
+
+ Vector   14  Occ=0.000000D+00  E= 1.385647D-01  Symmetry=a1
+              MO Center=  2.3D-15,  8.1D-13, -1.7D+00, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5     11.122963  1 C  s                  4      7.462331  1 C  s          
+    95     -4.489651  3 H  s                118     -4.489651  4 H  s          
+    51     -3.955771  2 O  s                 96     -2.381534  3 H  s          
+   119     -2.381534  4 H  s                 63      1.124122  2 O  pz         
+    17     -0.914028  1 C  pz                14     -0.903966  1 C  pz         
+
+ Vector   15  Occ=0.000000D+00  E= 1.333611D-01  Symmetry=b2
+              MO Center=  2.0D-15, -3.4D-13, -8.7D-01, r^2= 1.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    96      6.441417  3 H  s                119     -6.441417  4 H  s          
+    95      5.892041  3 H  s                118     -5.892041  4 H  s          
+    16     -5.403133  1 C  py                13     -3.895477  1 C  py         
+    29      1.039144  1 C  d -1             104     -0.888606  3 H  py         
+   127     -0.888606  4 H  py               105      0.622909  3 H  pz         
+
+ Vector   16  Occ=0.000000D+00  E= 1.683586D-01  Symmetry=a1
+              MO Center= -6.0D-16, -2.6D-13,  1.0D+00, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51      3.197840  2 O  s                 63     -2.967008  2 O  pz         
+    14     -2.182364  1 C  pz                95     -2.036326  3 H  s          
+   118     -2.036326  4 H  s                  5     -1.712891  1 C  s          
+     4      1.382554  1 C  s                104      1.245674  3 H  py         
+   127     -1.245674  4 H  py                17      0.806629  1 C  pz         
+
+ Vector   17  Occ=0.000000D+00  E= 2.153375D-01  Symmetry=b2
+              MO Center= -1.2D-16,  1.5D-13,  3.1D-01, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      3.761808  1 C  py                62     -3.707979  2 O  py         
+    96     -3.560471  3 H  s                119      3.560471  4 H  s          
+    29      2.782434  1 C  d -1              95      2.433098  3 H  s          
+   118     -2.433098  4 H  s                105     -0.955212  3 H  pz         
+   128      0.955212  4 H  pz                59     -0.885738  2 O  py         
+
+ Vector   18  Occ=0.000000D+00  E= 1.957995D-01  Symmetry=b1
+              MO Center= -3.2D-15,  1.1D-16,  1.1D+00, r^2= 9.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    61      2.879480  2 O  px                15     -1.331546  1 C  px         
+    31      1.003379  1 C  d  1              12     -0.553066  1 C  px         
+   103     -0.459160  3 H  px               126     -0.459160  4 H  px         
+    77      0.413579  2 O  d  1              58      0.357224  2 O  px         
+    26      0.231622  1 C  d  1               9     -0.085426  1 C  px         
+
+ Vector   19  Occ=0.000000D+00  E= 2.221596D-01  Symmetry=a1
+              MO Center=  3.4D-16,  5.3D-14, -8.0D-01, r^2= 6.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      5.067023  1 C  s                 51     -2.128567  2 O  s          
+   104      1.436329  3 H  py               127     -1.436329  4 H  py         
+    30      1.159048  1 C  d  0              50     -1.139347  2 O  s          
+    63      0.975401  2 O  pz                94     -0.713936  3 H  s          
+   117     -0.713936  4 H  s                  5     -0.371920  1 C  s          
+
+ Vector   20  Occ=0.000000D+00  E= 2.595468D-01  Symmetry=a2
+              MO Center= -2.4D-15,  9.0D-15, -1.2D+00, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   103      1.627390  3 H  px               126     -1.627390  4 H  px         
+    28     -0.432065  1 C  d -2              23     -0.264793  1 C  d -2       
+   111     -0.208846  3 H  d -2             134     -0.208846  4 H  d -2       
+    41      0.145224  1 C  f -2             100      0.137625  3 H  px         
+   123     -0.137625  4 H  px               114     -0.113745  3 H  d  1       
+
+ Vector   21  Occ=0.000000D+00  E= 2.531858D-01  Symmetry=a1
+              MO Center= -5.5D-16,  4.2D-15, -2.8D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51      6.436276  2 O  s                 14     -4.013826  1 C  pz         
+    17     -2.339921  1 C  pz                 5     -2.029361  1 C  s          
+    95     -1.818649  3 H  s                118     -1.818649  4 H  s          
+    50      1.475295  2 O  s                 30     -1.103303  1 C  d  0       
+     4     -0.627983  1 C  s                 60     -0.559627  2 O  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 2.846917D-01  Symmetry=b2
+              MO Center=  9.8D-16, -8.5D-15, -7.5D-01, r^2= 9.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95      5.205377  3 H  s                118     -5.205377  4 H  s          
+    16      3.878057  1 C  py                13     -2.788211  1 C  py         
+    62     -2.674413  2 O  py               104     -2.589104  3 H  py         
+   127     -2.589104  4 H  py               105      2.426646  3 H  pz         
+   128     -2.426646  4 H  pz                96     -2.410783  3 H  s          
+
+ Vector   23  Occ=0.000000D+00  E= 3.105713D-01  Symmetry=b1
+              MO Center= -1.0D-15, -1.6D-17, -1.2D+00, r^2= 8.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      3.493320  1 C  px               103     -2.518228  3 H  px         
+   126     -2.518228  4 H  px                15      1.461628  1 C  px         
+    61     -0.656568  2 O  px                31      0.612853  1 C  d  1       
+     9      0.373939  1 C  px                58     -0.280312  2 O  px         
+   111      0.265724  3 H  d -2             134     -0.265724  4 H  d -2       
+
+ Vector   24  Occ=0.000000D+00  E= 3.402433D-01  Symmetry=b2
+              MO Center=  1.3D-15, -9.0D-12, -9.6D-01, r^2= 9.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      4.506327  1 C  py                16      4.431043  1 C  py         
+    96     -3.794434  3 H  s                119      3.794434  4 H  s          
+    95     -3.561963  3 H  s                118      3.561963  4 H  s          
+   105     -1.943189  3 H  pz               128      1.943189  4 H  pz         
+   104     -1.634477  3 H  py               127     -1.634477  4 H  py         
+
+ Vector   25  Occ=0.000000D+00  E= 3.351424D-01  Symmetry=a1
+              MO Center= -5.2D-17,  8.5D-12, -9.7D-02, r^2= 9.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51     12.772515  2 O  s                 95     -6.012931  3 H  s          
+   118     -6.012931  4 H  s                  5     -5.529078  1 C  s          
+   105     -4.487223  3 H  pz               128     -4.487223  4 H  pz         
+    63     -3.915035  2 O  pz                30     -3.807084  1 C  d  0       
+    32     -3.110015  1 C  d  2               4      3.052545  1 C  s          
+
+ Vector   26  Occ=0.000000D+00  E= 3.626755D-01  Symmetry=a1
+              MO Center=  4.0D-15, -7.8D-14, -8.2D-01, r^2= 8.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5     10.739708  1 C  s                 51     -7.209688  2 O  s          
+     4      6.730296  1 C  s                 95     -3.864639  3 H  s          
+   118     -3.864639  4 H  s                 32     -1.847513  1 C  d  2       
+    50     -1.789225  2 O  s                105      1.507610  3 H  pz         
+   128      1.507610  4 H  pz                60      1.314507  2 O  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 3.924829D-01  Symmetry=a1
+              MO Center= -8.2D-17,  1.2D-12, -1.3D+00, r^2= 9.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     21.792085  1 C  s                 95    -12.222240  3 H  s          
+   118    -12.222240  4 H  s                  5      7.126584  1 C  s          
+    14     -4.401331  1 C  pz               104      3.574365  3 H  py         
+   127     -3.574365  4 H  py               105     -2.570396  3 H  pz         
+   128     -2.570396  4 H  pz                94     -1.979107  3 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 3.891036D-01  Symmetry=a2
+              MO Center=  2.7D-14, -1.4D-12, -5.4D-01, r^2= 7.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      3.602403  1 C  d -2             103     -3.536217  3 H  px         
+   126      3.536217  4 H  px                23      0.283953  1 C  d -2       
+   111      0.257368  3 H  d -2             134      0.257368  4 H  d -2       
+   114      0.230413  3 H  d  1             137     -0.230413  4 H  d  1       
+   100     -0.207473  3 H  px               123      0.207473  4 H  px         
+
+ Vector   29  Occ=0.000000D+00  E= 3.990721D-01  Symmetry=b2
+              MO Center= -2.7D-14,  1.6D-12, -1.0D+00, r^2= 9.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95     27.146932  3 H  s                118    -27.146932  4 H  s          
+    13    -16.916223  1 C  py               104     -7.847100  3 H  py         
+   127     -7.847100  4 H  py                29      3.707734  1 C  d -1       
+   105      2.888291  3 H  pz               128     -2.888291  4 H  pz         
+    96      2.209693  3 H  s                119     -2.209693  4 H  s          
+
+ Vector   30  Occ=0.000000D+00  E= 4.149549D-01  Symmetry=b1
+              MO Center= -2.0D-15,  1.5D-12, -3.8D-01, r^2= 6.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      2.976482  1 C  d  1              61      2.036276  2 O  px         
+    58      1.860762  2 O  px               103     -1.383168  3 H  px         
+   126     -1.383168  4 H  px                77      0.625878  2 O  d  1       
+    26      0.508334  1 C  d  1              15     -0.447343  1 C  px         
+    44      0.286466  1 C  f  1              12     -0.181220  1 C  px         
+
+ Vector   31  Occ=0.000000D+00  E= 4.858116D-01  Symmetry=a1
+              MO Center= -1.1D-15,  3.5D-13, -8.5D-01, r^2= 7.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      9.267081  1 C  s                 30     -5.628667  1 C  d  0       
+    95     -5.148677  3 H  s                118     -5.148677  4 H  s          
+   105     -4.921421  3 H  pz               128     -4.921421  4 H  pz         
+    14      4.239441  1 C  pz                32     -3.413580  1 C  d  2       
+     5      2.827776  1 C  s                 60      2.456922  2 O  pz         
+
+ Vector   32  Occ=0.000000D+00  E= 5.341994D-01  Symmetry=b2
+              MO Center= -1.2D-15, -9.5D-13, -4.2D-01, r^2= 6.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29      5.222382  1 C  d -1             105     -2.983351  3 H  pz         
+   128      2.983351  4 H  pz                59     -2.541422  2 O  py         
+    62     -2.052679  2 O  py                13      1.735540  1 C  py         
+    16      1.350461  1 C  py                96     -1.317494  3 H  s          
+   119      1.317494  4 H  s                 94      0.777340  3 H  s          
+
+ Vector   33  Occ=0.000000D+00  E= 5.545640D-01  Symmetry=b1
+              MO Center=  7.8D-16, -6.1D-14, -7.4D-01, r^2= 5.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      6.162698  1 C  px               103     -2.017174  3 H  px         
+   126     -2.017174  4 H  px                58     -1.720811  2 O  px         
+    77     -1.081505  2 O  d  1              61     -0.987732  2 O  px         
+    15      0.445616  1 C  px                26     -0.432986  1 C  d  1       
+    44     -0.376508  1 C  f  1             100     -0.340500  3 H  px         
+
+ Vector   34  Occ=0.000000D+00  E= 5.687559D-01  Symmetry=a1
+              MO Center=  2.9D-16,  1.7D-13, -6.0D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51     10.383295  2 O  s                 14     -6.774781  1 C  pz         
+    95     -5.840364  3 H  s                118     -5.840364  4 H  s          
+    50      5.705154  2 O  s                 30     -5.128442  1 C  d  0       
+     4     -3.019481  1 C  s                105     -2.387160  3 H  pz         
+   128     -2.387160  4 H  pz                32     -2.094668  1 C  d  2       
+
+ Vector   35  Occ=0.000000D+00  E= 7.063731D-01  Symmetry=a1
+              MO Center=  6.6D-16, -1.8D-13,  5.0D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51      5.870387  2 O  s                  5     -3.134643  1 C  s          
+     4     -2.206472  1 C  s                 14     -2.139817  1 C  pz         
+    50      2.083536  2 O  s                 63     -2.068819  2 O  pz         
+    30     -1.675992  1 C  d  0              95     -1.381346  3 H  s          
+   118     -1.381346  4 H  s                105     -1.355902  3 H  pz         
+
+ Vector   36  Occ=0.000000D+00  E= 6.862267D-01  Symmetry=b2
+              MO Center= -9.2D-16,  8.6D-14, -3.1D-01, r^2= 6.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95    -13.161423  3 H  s                118     13.161423  4 H  s          
+    13     13.042357  1 C  py                59     -4.192776  2 O  py         
+    16      3.499648  1 C  py               104      2.680122  3 H  py         
+   127      2.680122  4 H  py                62     -2.653964  2 O  py         
+    96     -2.657164  3 H  s                119      2.657164  4 H  s          
+
+ Vector   37  Occ=0.000000D+00  E= 6.741040D-01  Symmetry=a1
+              MO Center=  8.2D-17, -5.2D-14, -3.1D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     14.011543  1 C  s                 95     -7.675293  3 H  s          
+   118     -7.675293  4 H  s                 51      5.690389  2 O  s          
+    14     -5.611092  1 C  pz                30     -4.981207  1 C  d  0       
+   105     -3.143022  3 H  pz               128     -3.143022  4 H  pz         
+    32     -3.064180  1 C  d  2              94     -2.475459  3 H  s          
+
+ Vector   38  Occ=0.000000D+00  E= 7.713517D-01  Symmetry=b2
+              MO Center=  1.7D-16, -9.4D-13, -5.8D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95    -27.637488  3 H  s                118     27.637488  4 H  s          
+    13     25.498649  1 C  py               104      4.617429  3 H  py         
+   127      4.617429  4 H  py               105     -4.068347  3 H  pz         
+   128      4.068347  4 H  pz                29     -3.631435  1 C  d -1       
+    94     -2.576715  3 H  s                117      2.576715  4 H  s          
+
+ Vector   39  Occ=0.000000D+00  E= 8.191415D-01  Symmetry=a2
+              MO Center= -5.4D-16,  2.2D-13, -3.1D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      1.714490  1 C  d -2              74     -1.281826  2 O  d -2       
+    23     -1.019501  1 C  d -2             111     -0.755171  3 H  d -2       
+   134     -0.755171  4 H  d -2              41      0.705356  1 C  f -2       
+   103     -0.352232  3 H  px               126      0.352232  4 H  px         
+   100      0.316500  3 H  px               123     -0.316500  4 H  px         
+
+ Vector   40  Occ=0.000000D+00  E= 8.048662D-01  Symmetry=b1
+              MO Center= -1.8D-15,  2.6D-13,  9.0D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    61      1.603810  2 O  px                77      1.566826  2 O  d  1       
+    31      1.316056  1 C  d  1             103     -0.695654  3 H  px         
+   126     -0.695654  4 H  px                15     -0.568698  1 C  px         
+    26      0.536542  1 C  d  1               9     -0.503458  1 C  px         
+    58      0.448902  2 O  px               111      0.441477  3 H  d -2       
+
+ Vector   41  Occ=0.000000D+00  E= 8.670020D-01  Symmetry=a1
+              MO Center= -6.0D-16, -1.6D-13, -8.6D-01, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     32.831888  1 C  s                 95    -14.338109  3 H  s          
+   118    -14.338109  4 H  s                  5     10.045587  1 C  s          
+    14     -7.284394  1 C  pz                94     -4.678743  3 H  s          
+   117     -4.678743  4 H  s                 50     -4.140626  2 O  s          
+    51     -3.935227  2 O  s                 60      3.354125  2 O  pz         
+
+ Vector   42  Occ=0.000000D+00  E= 8.320407D-01  Symmetry=a1
+              MO Center=  8.0D-16, -6.6D-14,  1.8D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     13.649275  1 C  s                 51     -5.465708  2 O  s          
+    50     -3.786881  2 O  s                 30      2.982688  1 C  d  0       
+   104      2.938270  3 H  py               127     -2.938270  4 H  py         
+     5      2.793300  1 C  s                 95     -2.699547  3 H  s          
+   118     -2.699547  4 H  s                 32      2.650825  1 C  d  2       
+
+ Vector   43  Occ=0.000000D+00  E= 8.672159D-01  Symmetry=a2
+              MO Center= -1.4D-15, -3.9D-13, -2.2D-01, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   103      2.559958  3 H  px               126     -2.559958  4 H  px         
+    28     -2.318657  1 C  d -2              74      1.293042  2 O  d -2       
+    23     -1.028143  1 C  d -2             111     -0.626213  3 H  d -2       
+   134     -0.626213  4 H  d -2             114     -0.420948  3 H  d  1       
+   137      0.420948  4 H  d  1             100      0.142524  3 H  px         
+
+ Vector   44  Occ=0.000000D+00  E= 8.834705D-01  Symmetry=b2
+              MO Center=  2.5D-16,  1.2D-12, -1.2D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    75      1.698011  2 O  d -1              24      1.480914  1 C  d -1       
+    59     -1.318100  2 O  py                16     -0.788807  1 C  py         
+    94      0.691649  3 H  s                101     -0.690506  3 H  py         
+   117     -0.691649  4 H  s                124     -0.690506  4 H  py         
+    96      0.669588  3 H  s                119     -0.669588  4 H  s          
+
+ Vector   45  Occ=0.000000D+00  E= 9.330151D-01  Symmetry=b2
+              MO Center=  5.1D-16,  1.1D-13, -9.9D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95     20.640202  3 H  s                118    -20.640202  4 H  s          
+    13    -16.499614  1 C  py               104     -6.010761  3 H  py         
+   127     -6.010761  4 H  py                59      3.326126  2 O  py         
+    94      3.285311  3 H  s                117     -3.285311  4 H  s          
+    29      2.283422  1 C  d -1              42     -2.244939  1 C  f -1       
+
+ Vector   46  Occ=0.000000D+00  E= 9.470303D-01  Symmetry=b1
+              MO Center= -2.6D-15, -2.2D-13, -1.2D+00, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      2.553626  1 C  px               103     -1.744199  3 H  px         
+   126     -1.744199  4 H  px                26      1.157758  1 C  d  1       
+   111      0.830800  3 H  d -2             134     -0.830800  4 H  d -2       
+    15      0.711573  1 C  px               114      0.705126  3 H  d  1       
+   137      0.705126  4 H  d  1              46      0.643856  1 C  f  3       
+
+ Vector   47  Occ=0.000000D+00  E= 9.380686D-01  Symmetry=a1
+              MO Center=  1.4D-15,  1.1D-12, -7.1D-01, r^2= 5.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     18.429667  1 C  s                 95     -9.723148  3 H  s          
+   118     -9.723148  4 H  s                 51      6.594121  2 O  s          
+    94     -4.431579  3 H  s                117     -4.431579  4 H  s          
+    14     -3.850505  1 C  pz               105     -3.448584  3 H  pz         
+   128     -3.448584  4 H  pz                60     -2.736978  2 O  pz         
+
+ Vector   48  Occ=0.000000D+00  E= 9.819689D-01  Symmetry=b1
+              MO Center= -1.1D-15,  6.0D-13, -6.0D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      2.082136  1 C  px                77     -1.506181  2 O  d  1       
+    58     -1.466452  2 O  px                31      1.239805  1 C  d  1       
+   114     -1.040836  3 H  d  1             137     -1.040836  4 H  d  1       
+   103     -0.859194  3 H  px               126     -0.859194  4 H  px         
+    44     -0.686033  1 C  f  1             111      0.539224  3 H  d -2       
+
+ Vector   49  Occ=0.000000D+00  E= 1.024343D+00  Symmetry=a1
+              MO Center=  3.8D-16,  7.6D-14, -3.0D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     10.195347  1 C  s                 14      6.425615  1 C  pz         
+    51     -5.491510  2 O  s                 50     -4.865853  2 O  s          
+     5      3.283482  1 C  s                 60      1.473997  2 O  pz         
+    95     -1.473791  3 H  s                118     -1.473791  4 H  s          
+   105     -1.459891  3 H  pz               128     -1.459891  4 H  pz         
+
+ Vector   50  Occ=0.000000D+00  E= 1.024256D+00  Symmetry=a2
+              MO Center=  1.3D-14, -7.8D-13, -8.9D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   103     -1.869172  3 H  px               126      1.869172  4 H  px         
+    28      1.739555  1 C  d -2             114      1.059545  3 H  d  1       
+   137     -1.059545  4 H  d  1             100     -0.569624  3 H  px         
+   123      0.569624  4 H  px                41     -0.479376  1 C  f -2       
+    23      0.466979  1 C  d -2              74      0.378128  2 O  d -2       
+
+ Vector   51  Occ=0.000000D+00  E= 1.031789D+00  Symmetry=b2
+              MO Center= -1.3D-14, -9.8D-12, -1.2D+00, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    59      3.419247  2 O  py                95     -3.395164  3 H  s          
+   118      3.395164  4 H  s                 10      2.526405  1 C  py         
+    13     -2.514968  1 C  py               104      2.357253  3 H  py         
+   127      2.357253  4 H  py                94     -2.103570  3 H  s          
+   117      2.103570  4 H  s                 24     -1.875238  1 C  d -1       
+
+ Vector   52  Occ=0.000000D+00  E= 1.009189D+00  Symmetry=a1
+              MO Center=  4.9D-16, -2.8D-13, -3.3D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      6.818320  1 C  s                 51     -6.030085  2 O  s          
+    50     -4.992701  2 O  s                 60      4.031591  2 O  pz         
+    14      3.746198  1 C  pz                 5      2.794081  1 C  s          
+    25      1.559785  1 C  d  0              63      1.467938  2 O  pz         
+    30     -1.435771  1 C  d  0              11      1.226631  1 C  pz         
+
+ Vector   53  Occ=0.000000D+00  E= 1.069776D+00  Symmetry=a1
+              MO Center=  2.9D-16,  5.7D-12, -9.2D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     11.005784  1 C  s                 94     -3.705181  3 H  s          
+   117     -3.705181  4 H  s                 95     -3.349600  3 H  s          
+   118     -3.349600  4 H  s                 50     -2.471953  2 O  s          
+    27     -1.453601  1 C  d  2             115     -1.310521  3 H  d  2       
+   138     -1.310521  4 H  d  2              43      1.250556  1 C  f  0       
+
+ Vector   54  Occ=0.000000D+00  E= 1.055519D+00  Symmetry=b1
+              MO Center=  6.4D-16,  5.5D-14, -1.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    58      4.158849  2 O  px                31      2.110578  1 C  d  1       
+    77      1.376058  2 O  d  1              26      1.100528  1 C  d  1       
+   103     -1.066252  3 H  px               126     -1.066252  4 H  px         
+    44      1.020301  1 C  f  1              61      0.773352  2 O  px         
+    12     -0.704590  1 C  px                55     -0.526279  2 O  px         
+
+ Vector   55  Occ=0.000000D+00  E= 1.105934D+00  Symmetry=a2
+              MO Center=  7.3D-16,  6.1D-14, -9.9D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   111      1.313242  3 H  d -2             134      1.313242  4 H  d -2       
+    41     -0.814795  1 C  f -2             100     -0.805653  3 H  px         
+   123      0.805653  4 H  px               103     -0.591497  3 H  px         
+   126      0.591497  4 H  px                74      0.531045  2 O  d -2       
+   114     -0.246426  3 H  d  1             137      0.246426  4 H  d  1       
+
+ Vector   56  Occ=0.000000D+00  E= 1.117080D+00  Symmetry=b2
+              MO Center= -6.8D-16, -1.6D-13, -4.5D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95      8.902674  3 H  s                118     -8.902674  4 H  s          
+    13     -7.280285  1 C  py                29      4.674265  1 C  d -1       
+    94      1.995066  3 H  s                117     -1.995066  4 H  s          
+   104     -1.434736  3 H  py               127     -1.434736  4 H  py         
+    75     -1.278202  2 O  d -1             105     -1.274726  3 H  pz         
+
+ Vector   57  Occ=0.000000D+00  E= 1.260013D+00  Symmetry=b1
+              MO Center= -5.5D-16,  2.0D-13, -6.7D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      2.341399  1 C  px                58     -1.581797  2 O  px         
+     9      1.372727  1 C  px                77     -1.035731  2 O  d  1       
+    26     -0.737081  1 C  d  1              46     -0.703031  1 C  f  3       
+   111      0.671871  3 H  d -2             134     -0.671871  4 H  d -2       
+   103     -0.666601  3 H  px               126     -0.666601  4 H  px         
+
+ Vector   58  Occ=0.000000D+00  E= 1.269978D+00  Symmetry=a1
+              MO Center=  1.6D-16, -1.9D-13, -2.8D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      5.254795  1 C  d  0              60     -4.492488  2 O  pz         
+    95      4.034095  3 H  s                118      4.034095  4 H  s          
+    11     -3.472939  1 C  pz               105      3.211951  3 H  pz         
+   128      3.211951  4 H  pz                94     -2.840422  3 H  s          
+   117     -2.840422  4 H  s                 32      2.756556  1 C  d  2       
+
+ Vector   59  Occ=0.000000D+00  E= 1.305829D+00  Symmetry=b2
+              MO Center= -2.9D-16,  8.6D-13, -1.1D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13     11.269430  1 C  py                95     -8.383177  3 H  s          
+   118      8.383177  4 H  s                 59     -7.214054  2 O  py         
+    75      3.173423  2 O  d -1              24      2.664671  1 C  d -1       
+   105     -2.204500  3 H  pz               128      2.204500  4 H  pz         
+    42      1.825032  1 C  f -1              29      1.448652  1 C  d -1       
+
+ Vector   60  Occ=0.000000D+00  E= 1.381664D+00  Symmetry=a1
+              MO Center= -2.3D-17,  2.4D-13, -7.9D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      6.021865  1 C  s                 50     -4.135199  2 O  s          
+    51     -3.347095  2 O  s                  5      2.375071  1 C  s          
+    30      1.281336  1 C  d  0              43      1.242758  1 C  f  0       
+   105      1.237438  3 H  pz               128      1.237438  4 H  pz         
+    60      1.129929  2 O  pz               113      1.004428  3 H  d  0       
+
+ Vector   61  Occ=0.000000D+00  E= 1.394326D+00  Symmetry=b1
+              MO Center=  5.5D-17, -1.1D-14, -5.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      4.921597  1 C  px                58     -3.616014  2 O  px         
+    77     -1.851705  2 O  d  1              26     -1.743622  1 C  d  1       
+     9      1.364073  1 C  px                46      1.267836  1 C  f  3       
+    61     -0.956893  2 O  px               100     -0.931674  3 H  px         
+   123     -0.931674  4 H  px               103     -0.887095  3 H  px         
+
+ Vector   62  Occ=0.000000D+00  E= 1.455430D+00  Symmetry=a1
+              MO Center=  1.5D-16, -2.9D-13, -2.5D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      6.773525  2 O  s                 14     -5.825171  1 C  pz         
+    51      5.393441  2 O  s                 95     -4.330542  3 H  s          
+   118     -4.330542  4 H  s                 60     -2.413318  2 O  pz         
+    43     -1.939354  1 C  f  0               4     -1.830846  1 C  s          
+    11     -1.794576  1 C  pz                63     -1.405219  2 O  pz         
+
+ Vector   63  Occ=0.000000D+00  E= 1.482322D+00  Symmetry=b2
+              MO Center= -1.7D-16, -1.1D-13, -4.0D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13     12.336923  1 C  py                95    -11.800822  3 H  s          
+   118     11.800822  4 H  s                 59     -5.659944  2 O  py         
+   104      3.119628  3 H  py               127      3.119628  4 H  py         
+    75      2.414677  2 O  d -1             105     -1.780387  3 H  pz         
+   128      1.780387  4 H  pz                42      1.446171  1 C  f -1       
+
+ Vector   64  Occ=0.000000D+00  E= 1.518926D+00  Symmetry=a2
+              MO Center= -4.3D-16, -2.3D-14, -5.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    41      2.279323  1 C  f -2              28      1.651036  1 C  d -2       
+    74     -1.570717  2 O  d -2             103     -1.543273  3 H  px         
+   126      1.543273  4 H  px               114      1.081968  3 H  d  1       
+   137     -1.081968  4 H  d  1              23      0.807716  1 C  d -2       
+   100      0.421694  3 H  px               123     -0.421694  4 H  px         
+
+ Vector   65  Occ=0.000000D+00  E= 1.584602D+00  Symmetry=b2
+              MO Center=  6.8D-16,  4.9D-12, -6.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13     24.875981  1 C  py                95    -24.439731  3 H  s          
+   118     24.439731  4 H  s                 94     -5.982591  3 H  s          
+   117      5.982591  4 H  s                104      4.142322  3 H  py         
+   127      4.142322  4 H  py               105     -3.495305  3 H  pz         
+   128      3.495305  4 H  pz                29     -3.158805  1 C  d -1       
+
+ Vector   66  Occ=0.000000D+00  E= 1.598956D+00  Symmetry=a1
+              MO Center=  5.3D-17, -2.0D-12, -4.7D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     18.946900  1 C  s                 14    -11.009027  1 C  pz         
+    95    -10.091776  3 H  s                118    -10.091776  4 H  s          
+    51      4.355752  2 O  s                 94     -4.052370  3 H  s          
+   117     -4.052370  4 H  s                 60      3.952991  2 O  pz         
+    30     -3.847480  1 C  d  0              32     -2.478703  1 C  d  2       
+
+ Vector   67  Occ=0.000000D+00  E= 1.633507D+00  Symmetry=b1
+              MO Center=  1.5D-17,  1.3D-14, -6.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      2.124385  1 C  px                44     -1.905518  1 C  f  1       
+    26      1.333538  1 C  d  1              31      1.283031  1 C  d  1       
+   111      1.212459  3 H  d -2             134     -1.212459  4 H  d -2       
+   103     -1.204764  3 H  px               126     -1.204764  4 H  px         
+   100     -0.708798  3 H  px               114     -0.709467  3 H  d  1       
+
+ Vector   68  Occ=0.000000D+00  E= 1.709646D+00  Symmetry=a1
+              MO Center= -4.3D-17, -1.2D-12, -4.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     35.034443  1 C  s                 50     -9.611202  2 O  s          
+    95     -9.316662  3 H  s                118     -9.316662  4 H  s          
+    94     -9.067542  3 H  s                117     -9.067542  4 H  s          
+     5      5.877200  1 C  s                 51     -4.714468  2 O  s          
+    27     -4.576535  1 C  d  2              60      2.827183  2 O  pz         
+
+ Vector   69  Occ=0.000000D+00  E= 1.743106D+00  Symmetry=b2
+              MO Center=  2.6D-16, -2.9D-13, -5.3D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95     -6.240453  3 H  s                118      6.240453  4 H  s          
+    13      5.908213  1 C  py                24     -3.277201  1 C  d -1       
+    94     -3.103337  3 H  s                117      3.103337  4 H  s          
+    29     -2.669632  1 C  d -1             104      1.296661  3 H  py         
+   127      1.296661  4 H  py               102      0.996686  3 H  pz         
+
+ Vector   70  Occ=0.000000D+00  E= 1.826787D+00  Symmetry=b1
+              MO Center=  3.3D-17,  7.1D-13, -3.2D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    58      2.913164  2 O  px                26      2.804874  1 C  d  1       
+   100     -1.966231  3 H  px               123     -1.966231  4 H  px         
+    77      1.657031  2 O  d  1              44      1.415554  1 C  f  1       
+    46      1.335318  1 C  f  3             103     -1.013951  3 H  px         
+   126     -1.013951  4 H  px               114      0.963971  3 H  d  1       
+
+ Vector   71  Occ=0.000000D+00  E= 1.970047D+00  Symmetry=b2
+              MO Center=  3.4D-17,  2.3D-12, -7.0D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    94      7.546679  3 H  s                117     -7.546679  4 H  s          
+    95      6.984488  3 H  s                118     -6.984488  4 H  s          
+    10     -6.279480  1 C  py                24      5.757659  1 C  d -1       
+   101     -5.025176  3 H  py               124     -5.025176  4 H  py         
+   104     -2.737182  3 H  py               127     -2.737182  4 H  py         
+
+ Vector   72  Occ=0.000000D+00  E= 2.023125D+00  Symmetry=a2
+              MO Center=  1.3D-17, -7.8D-13, -9.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      3.632153  1 C  d -2             100     -3.442275  3 H  px         
+   123      3.442275  4 H  px                41     -2.319851  1 C  f -2       
+   111      1.394415  3 H  d -2             134      1.394415  4 H  d -2       
+   103     -1.378627  3 H  px               126      1.378627  4 H  px         
+    28      0.712477  1 C  d -2             114      0.571951  3 H  d  1       
+
+ Vector   73  Occ=0.000000D+00  E= 2.043959D+00  Symmetry=a1
+              MO Center= -4.3D-17,  7.4D-13, -7.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51      5.441749  2 O  s                 50      4.976054  2 O  s          
+    25     -3.496123  1 C  d  0              30     -3.455505  1 C  d  0       
+     5     -3.002523  1 C  s                  4     -2.735233  1 C  s          
+    94     -2.239812  3 H  s                117     -2.239812  4 H  s          
+   105     -2.209748  3 H  pz               128     -2.209748  4 H  pz         
+
+ Vector   74  Occ=0.000000D+00  E= 2.103307D+00  Symmetry=a1
+              MO Center= -2.2D-17, -3.2D-12, -6.6D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     13.482568  1 C  s                 95     -8.017670  3 H  s          
+   118     -8.017670  4 H  s                 50      6.211162  2 O  s          
+    94     -5.821570  3 H  s                117     -5.821570  4 H  s          
+    11     -4.338154  1 C  pz                51      4.342074  2 O  s          
+    14     -4.279266  1 C  pz                60     -3.311112  2 O  pz         
+
+ Vector   75  Occ=0.000000D+00  E= 2.184100D+00  Symmetry=b2
+              MO Center=  2.4D-16, -1.3D-13, -5.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13     14.998248  1 C  py                95    -13.305792  3 H  s          
+   118     13.305792  4 H  s                 59     -6.854889  2 O  py         
+    42      5.803320  1 C  f -1             102      4.139038  3 H  pz         
+   125     -4.139038  4 H  pz               104      3.003781  3 H  py         
+   127      3.003781  4 H  py                75      2.348157  2 O  d -1       
+
+ Vector   76  Occ=0.000000D+00  E= 2.252517D+00  Symmetry=b1
+              MO Center=  3.5D-18, -1.7D-14,  5.5D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    92      1.074512  2 O  f  3              46     -0.881243  1 C  f  3       
+    77     -0.500488  2 O  d  1               9      0.483313  1 C  px         
+   100      0.416621  3 H  px               123      0.416621  4 H  px         
+    72      0.391240  2 O  d  1              90      0.252754  2 O  f  1       
+   111      0.236858  3 H  d -2             134     -0.236858  4 H  d -2       
+
+ Vector   77  Occ=0.000000D+00  E= 2.294473D+00  Symmetry=b2
+              MO Center= -2.5D-15,  3.6D-13,  1.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      3.612656  1 C  f -1              59     -3.450223  2 O  py         
+    13      3.133958  1 C  py               102      2.643364  3 H  pz         
+   125     -2.643364  4 H  pz                95     -2.003786  3 H  s          
+   118      2.003786  4 H  s                 40      1.609367  1 C  f -3       
+   101      1.299169  3 H  py               124      1.299169  4 H  py         
+
+ Vector   78  Occ=0.000000D+00  E= 2.329848D+00  Symmetry=a1
+              MO Center=  8.6D-17, -4.1D-13,  3.5D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      5.320879  1 C  s                 94     -2.477370  3 H  s          
+   117     -2.477370  4 H  s                 60     -2.214363  2 O  pz         
+    11     -1.794333  1 C  pz                27     -1.357482  1 C  d  2       
+    95     -1.335392  3 H  s                118     -1.335392  4 H  s          
+   102     -1.268321  3 H  pz               125     -1.268321  4 H  pz         
+
+ Vector   79  Occ=0.000000D+00  E= 2.319163D+00  Symmetry=a2
+              MO Center=  2.5D-15,  2.1D-15,  6.8D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    69      1.258572  2 O  d -2              28      0.999980  1 C  d -2       
+    74     -0.972554  2 O  d -2             103     -0.730423  3 H  px         
+   126      0.730423  4 H  px                87      0.409655  2 O  f -2       
+    41     -0.279428  1 C  f -2              34      0.117840  1 C  f -2       
+   114     -0.108386  3 H  d  1             137      0.108386  4 H  d  1       
+
+ Vector   80  Occ=0.000000D+00  E= 2.462638D+00  Symmetry=b1
+              MO Center=  1.1D-18,  5.5D-15,  7.1D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.190576  1 C  px                44      1.064459  1 C  f  1       
+    90      1.022486  2 O  f  1              12      1.007818  1 C  px         
+    46      0.915606  1 C  f  3              77     -0.873941  2 O  d  1       
+   100     -0.876501  3 H  px               123     -0.876501  4 H  px         
+    72      0.803316  2 O  d  1              26      0.784367  1 C  d  1       
+
+ Vector   81  Occ=0.000000D+00  E= 2.467172D+00  Symmetry=a1
+              MO Center= -4.4D-17,  7.6D-14,  9.6D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      5.997672  2 O  s                 14     -4.598722  1 C  pz         
+    51      4.240718  2 O  s                  4     -3.208803  1 C  s          
+    25     -2.021414  1 C  d  0              95     -1.666057  3 H  s          
+   118     -1.666057  4 H  s                  5     -1.619616  1 C  s          
+    76     -1.489381  2 O  d  0              30     -1.467596  1 C  d  0       
+
+ Vector   82  Occ=0.000000D+00  E= 2.538435D+00  Symmetry=b2
+              MO Center=  1.6D-17, -2.5D-13,  5.9D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95     -4.444809  3 H  s                118      4.444809  4 H  s          
+    94     -4.265701  3 H  s                117      4.265701  4 H  s          
+    10      4.231349  1 C  py                13      2.788439  1 C  py         
+    29     -2.397219  1 C  d -1              24     -2.251153  1 C  d -1       
+    42     -2.109846  1 C  f -1             102     -1.733690  3 H  pz         
+
+ Vector   83  Occ=0.000000D+00  E= 2.586551D+00  Symmetry=a1
+              MO Center=  7.9D-18, -1.4D-14,  2.8D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      7.528388  1 C  s                 95     -2.342559  3 H  s          
+   118     -2.342559  4 H  s                 94     -2.043955  3 H  s          
+   117     -2.043955  4 H  s                 50     -1.875571  2 O  s          
+    25      1.807556  1 C  d  0              43      1.234345  1 C  f  0       
+    91     -1.109417  2 O  f  2              32     -1.090568  1 C  d  2       
+
+ Vector   84  Occ=0.000000D+00  E= 2.707786D+00  Symmetry=b1
+              MO Center=  3.2D-19, -1.8D-14,  2.2D-02, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    58      3.411424  2 O  px                26      3.317495  1 C  d  1       
+    77      1.579850  2 O  d  1             100     -1.292686  3 H  px         
+   123     -1.292686  4 H  px                90     -1.257133  2 O  f  1       
+    72      1.131366  2 O  d  1              46      0.881571  1 C  f  3       
+   103     -0.734311  3 H  px               126     -0.734311  4 H  px         
+
+ Vector   85  Occ=0.000000D+00  E= 2.758493D+00  Symmetry=a2
+              MO Center= -2.5D-17, -8.2D-15,  4.5D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    41      1.919502  1 C  f -2              87      1.664080  2 O  f -2       
+    23      1.375839  1 C  d -2              74     -1.379599  2 O  d -2       
+    28      0.797359  1 C  d -2             114      0.603355  3 H  d  1       
+   137     -0.603355  4 H  d  1             103     -0.596811  3 H  px         
+   126      0.596811  4 H  px                69     -0.501579  2 O  d -2       
+
+ Vector   86  Occ=0.000000D+00  E= 2.807655D+00  Symmetry=a1
+              MO Center=  2.4D-17,  2.7D-13, -2.1D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50     -5.876012  2 O  s                 11      5.716730  1 C  pz         
+    14      4.820217  1 C  pz                60      4.815807  2 O  pz         
+    51     -4.476291  2 O  s                 94      3.941706  3 H  s          
+   117      3.941706  4 H  s                 95      1.806954  3 H  s          
+   118      1.806954  4 H  s                101     -1.788199  3 H  py         
+
+ Vector   87  Occ=0.000000D+00  E= 2.907986D+00  Symmetry=b2
+              MO Center=  7.1D-18, -4.3D-13,  2.8D-02, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    94      5.573669  3 H  s                117     -5.573669  4 H  s          
+    24      5.498871  1 C  d -1              59     -4.815237  2 O  py         
+    95      3.801840  3 H  s                118     -3.801840  4 H  s          
+    29      2.903057  1 C  d -1              75      2.246286  2 O  d -1       
+   101     -1.849768  3 H  py               124     -1.849768  4 H  py         
+
+ Vector   88  Occ=0.000000D+00  E= 2.895357D+00  Symmetry=a1
+              MO Center= -1.0D-17,  1.5D-13,  3.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      7.765574  2 O  s                 11     -6.019874  1 C  pz         
+    60     -5.770291  2 O  pz                51      4.163224  2 O  s          
+    94     -3.766713  3 H  s                117     -3.766713  4 H  s          
+    27     -3.062482  1 C  d  2              25     -2.985518  1 C  d  0       
+    14     -2.503064  1 C  pz               102     -2.170919  3 H  pz         
+
+ Vector   89  Occ=0.000000D+00  E= 3.072678D+00  Symmetry=b2
+              MO Center=  1.7D-15,  2.7D-13, -4.1D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      3.908771  1 C  py                59     -3.532354  2 O  py         
+    95     -3.529170  3 H  s                118      3.529170  4 H  s          
+    24      3.142881  1 C  d -1              10      2.540614  1 C  py         
+    75      1.461820  2 O  d -1             105     -1.272097  3 H  pz         
+   128      1.272097  4 H  pz                70      1.206969  2 O  d -1       
+
+ Vector   90  Occ=0.000000D+00  E= 3.088004D+00  Symmetry=b1
+              MO Center= -6.6D-18,  1.2D-14, -2.6D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    58      4.668424  2 O  px                 9     -4.088321  1 C  px         
+    12     -3.503420  1 C  px                26      2.458665  1 C  d  1       
+    77      2.237222  2 O  d  1               6      1.123551  1 C  px         
+    44      1.014047  1 C  f  1              72      0.985413  2 O  d  1       
+    90     -0.977943  2 O  f  1              31      0.805447  1 C  d  1       
+
+ Vector   91  Occ=0.000000D+00  E= 3.158576D+00  Symmetry=a1
+              MO Center=  1.1D-18, -1.8D-14, -7.3D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      5.502346  1 C  s                 60      3.404087  2 O  pz         
+    50     -2.672768  2 O  s                 95     -2.685719  3 H  s          
+   118     -2.685719  4 H  s                 11      2.346958  1 C  pz         
+    43     -1.528174  1 C  f  0              30     -1.490888  1 C  d  0       
+     5      1.423014  1 C  s                  2      1.374681  1 C  s          
+
+ Vector   92  Occ=0.000000D+00  E= 3.208320D+00  Symmetry=a2
+              MO Center=  4.4D-17, -3.0D-14, -7.2D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      1.246453  1 C  d -2              18     -0.923301  1 C  d -2       
+    28     -0.381407  1 C  d -2              41     -0.356990  1 C  f -2       
+   100     -0.283827  3 H  px               123      0.283827  4 H  px         
+    97     -0.276163  3 H  px               120      0.276163  4 H  px         
+   106      0.230202  3 H  d -2             129      0.230202  4 H  d -2       
+
+ Vector   93  Occ=0.000000D+00  E= 3.431643D+00  Symmetry=b1
+              MO Center=  1.5D-18,  3.2D-14, -6.3D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.735792  1 C  f  3              12      0.659034  1 C  px         
+   100     -0.562342  3 H  px               123     -0.562342  4 H  px         
+     9      0.556658  1 C  px                21      0.476512  1 C  d  1       
+    37     -0.448217  1 C  f  1              90     -0.430057  2 O  f  1       
+   111      0.402778  3 H  d -2             134     -0.402778  4 H  d -2       
+
+ Vector   94  Occ=0.000000D+00  E= 3.463295D+00  Symmetry=a1
+              MO Center= -7.1D-18, -4.4D-14, -4.9D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      3.652817  1 C  s                 11     -2.486207  1 C  pz         
+    94     -2.206509  3 H  s                117     -2.206509  4 H  s          
+    14     -2.057915  1 C  pz                95     -1.667362  3 H  s          
+   118     -1.667362  4 H  s                 50      1.556150  2 O  s          
+    60     -1.418136  2 O  pz                51      1.179617  2 O  s          
+
+ Vector   95  Occ=0.000000D+00  E= 3.551464D+00  Symmetry=b1
+              MO Center=  1.1D-17, -1.3D-13, -7.5D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      1.693151  1 C  d  1              37      0.709668  1 C  f  1       
+    58      0.706132  2 O  px                39      0.691868  1 C  f  3       
+   100     -0.538304  3 H  px               123     -0.538304  4 H  px         
+    21     -0.531432  1 C  d  1              44     -0.497258  1 C  f  1       
+    77      0.465409  2 O  d  1             111      0.421867  3 H  d -2       
+
+ Vector   96  Occ=0.000000D+00  E= 3.585999D+00  Symmetry=b2
+              MO Center= -1.9D-18,  4.3D-14, -6.4D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      6.880005  1 C  py                95     -6.843588  3 H  s          
+   118      6.843588  4 H  s                 94     -4.485909  3 H  s          
+   117      4.485909  4 H  s                 10      3.495287  1 C  py         
+    24     -3.196902  1 C  d -1              29     -1.779161  1 C  d -1       
+   102     -1.362244  3 H  pz               125      1.362244  4 H  pz         
+
+ Vector   97  Occ=0.000000D+00  E= 3.640854D+00  Symmetry=a2
+              MO Center= -9.2D-17,  1.1D-13, -6.5D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      1.365567  1 C  d -2              34     -0.984257  1 C  f -2       
+   100     -0.929922  3 H  px               123      0.929922  4 H  px         
+   111      0.559513  3 H  d -2             134      0.559513  4 H  d -2       
+    18     -0.472875  1 C  d -2             109      0.389390  3 H  d  1       
+   132     -0.389390  4 H  d  1             103     -0.269050  3 H  px         
+
+ Vector   98  Occ=0.000000D+00  E= 3.680128D+00  Symmetry=a1
+              MO Center=  7.8D-19, -9.3D-13, -7.0D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     17.570930  1 C  s                 95     -5.732699  3 H  s          
+   118     -5.732699  4 H  s                 94     -4.409579  3 H  s          
+   117     -4.409579  4 H  s                 14     -3.852484  1 C  pz         
+    27     -3.173268  1 C  d  2              50     -3.083801  2 O  s          
+    60      2.645540  2 O  pz                 5      2.081563  1 C  s          
+
+ Vector   99  Occ=0.000000D+00  E= 3.722316D+00  Symmetry=b2
+              MO Center= -2.0D-16,  7.8D-13, -6.7D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13     15.294224  1 C  py                95    -15.365512  3 H  s          
+   118     15.365512  4 H  s                 94     -7.330968  3 H  s          
+   117      7.330968  4 H  s                 10      7.040110  1 C  py         
+    59     -3.761316  2 O  py               104      3.369230  3 H  py         
+   127      3.369230  4 H  py               101      2.773182  3 H  py         
+
+ Vector  100  Occ=0.000000D+00  E= 3.914921D+00  Symmetry=a1
+              MO Center= -1.3D-17, -2.9D-13, -7.9D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      6.456389  1 C  s                 94     -2.799898  3 H  s          
+   117     -2.799898  4 H  s                 27     -1.703987  1 C  d  2       
+    50     -1.575439  2 O  s                  3     -1.042113  1 C  s          
+    43      0.921981  1 C  f  0              45      0.893168  1 C  f  2       
+     2     -0.771374  1 C  s                 95     -0.762314  3 H  s          
+
+ Vector  101  Occ=0.000000D+00  E= 3.966365D+00  Symmetry=b2
+              MO Center= -2.5D-16,  1.1D-12, -5.9D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      6.787375  1 C  py                10     -4.440783  1 C  py         
+    59     -4.090905  2 O  py                95     -4.055360  3 H  s          
+   118      4.055360  4 H  s                 94      3.246287  3 H  s          
+   117     -3.246287  4 H  s                 24      2.783289  1 C  d -1       
+   101     -2.386890  3 H  py               124     -2.386890  4 H  py         
+
+ Vector  102  Occ=0.000000D+00  E= 4.041377D+00  Symmetry=b1
+              MO Center=  1.3D-18, -8.3D-15,  2.4D-02, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.588856  1 C  px                21     -0.932459  1 C  d  1       
+    44      0.873098  1 C  f  1              55      0.818401  2 O  px         
+    90      0.796805  2 O  f  1              37     -0.734148  1 C  f  1       
+    72     -0.733485  2 O  d  1              52     -0.693957  2 O  px         
+    58     -0.643409  2 O  px               100     -0.470379  3 H  px         
+
+ Vector  103  Occ=0.000000D+00  E= 4.132816D+00  Symmetry=b2
+              MO Center=  1.5D-16, -8.6D-14, -7.3D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      6.748664  1 C  py                94     -6.353868  3 H  s          
+   117      6.353868  4 H  s                 95     -6.222836  3 H  s          
+   118      6.222836  4 H  s                 13      5.284477  1 C  py         
+    24     -3.508412  1 C  d -1             101      2.666816  3 H  py         
+   124      2.666816  4 H  py               104      1.828609  3 H  py         
+
+ Vector  104  Occ=0.000000D+00  E= 4.165628D+00  Symmetry=a1
+              MO Center= -9.4D-18, -4.4D-13, -5.8D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      6.587281  1 C  s                 11     -3.986593  1 C  pz         
+    94     -3.255885  3 H  s                117     -3.255885  4 H  s          
+    95     -1.915117  3 H  s                118     -1.915117  4 H  s          
+    60     -1.724059  2 O  pz                30      1.536016  1 C  d  0       
+    14     -1.422490  1 C  pz               101      1.413007  3 H  py         
+
+ Vector  105  Occ=0.000000D+00  E= 4.175444D+00  Symmetry=a2
+              MO Center=  1.0D-17, -5.2D-14, -7.9D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   100      0.960241  3 H  px               123     -0.960241  4 H  px         
+    23     -0.802766  1 C  d -2              34      0.717052  1 C  f -2       
+   109      0.574525  3 H  d  1             132     -0.574525  4 H  d  1       
+   103      0.559232  3 H  px               126     -0.559232  4 H  px         
+    87      0.517730  2 O  f -2              28     -0.481808  1 C  d -2       
+
+ Vector  106  Occ=0.000000D+00  E= 4.230338D+00  Symmetry=b2
+              MO Center= -7.4D-17,  2.2D-12, -5.3D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      6.319971  1 C  py                94     -4.698567  3 H  s          
+   117      4.698567  4 H  s                101      2.736081  3 H  py         
+   124      2.736081  4 H  py                24     -2.573529  1 C  d -1       
+   102     -1.537231  3 H  pz               125      1.537231  4 H  pz         
+    95     -1.525874  3 H  s                118      1.525874  4 H  s          
+
+ Vector  107  Occ=0.000000D+00  E= 4.248210D+00  Symmetry=a1
+              MO Center= -5.0D-18, -2.3D-12, -1.3D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      4.488165  1 C  pz                50     -3.960621  2 O  s          
+    25      3.217113  1 C  d  0              51     -3.026000  2 O  s          
+    60     -2.773518  2 O  pz                30      2.698582  1 C  d  0       
+    95      2.542244  3 H  s                118      2.542244  4 H  s          
+     4      2.198598  1 C  s                 76      1.829601  2 O  d  0       
+
+ Vector  108  Occ=0.000000D+00  E= 4.376787D+00  Symmetry=b1
+              MO Center=  4.9D-21,  1.0D-13, -8.1D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.785880  1 C  px                31      0.762090  1 C  d  1       
+    26      0.727894  1 C  d  1              37      0.665415  1 C  f  1       
+    58      0.612684  2 O  px               100     -0.590542  3 H  px         
+   109      0.590057  3 H  d  1             123     -0.590542  4 H  px         
+   132      0.590057  4 H  d  1             103     -0.543368  3 H  px         
+
+ Vector  109  Occ=0.000000D+00  E= 4.591786D+00  Symmetry=a1
+              MO Center= -1.5D-18, -2.0D-14, -6.4D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      3.606195  1 C  pz                50     -2.796763  2 O  s          
+    11      1.850116  1 C  pz                51     -1.833971  2 O  s          
+    95      1.399882  3 H  s                118      1.399882  4 H  s          
+    57      1.242492  2 O  pz                30      1.006299  1 C  d  0       
+    76      0.948799  2 O  d  0              36      0.872250  1 C  f  0       
+
+ Vector  110  Occ=0.000000D+00  E= 4.667582D+00  Symmetry=b1
+              MO Center= -2.4D-20,  2.3D-12, -1.0D+00, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   100      2.035000  3 H  px               123      2.035000  4 H  px         
+     9     -1.845810  1 C  px                12     -1.724852  1 C  px         
+    26     -1.152040  1 C  d  1              46     -1.055508  1 C  f  3       
+    97     -0.911357  3 H  px               120     -0.911357  4 H  px         
+   103      0.591689  3 H  px               126      0.591689  4 H  px         
+
+ Vector  111  Occ=0.000000D+00  E= 4.706965D+00  Symmetry=a2
+              MO Center= -6.0D-17, -2.4D-12, -1.1D+00, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   100      2.509261  3 H  px               123     -2.509261  4 H  px         
+    23     -2.259136  1 C  d -2              41      1.187033  1 C  f -2       
+    97     -0.876107  3 H  px               120      0.876107  4 H  px         
+   111     -0.650902  3 H  d -2             134     -0.650902  4 H  d -2       
+   106     -0.503129  3 H  d -2             129     -0.503129  4 H  d -2       
+
+ Vector  112  Occ=0.000000D+00  E= 4.782942D+00  Symmetry=a1
+              MO Center= -3.5D-18,  5.1D-13, -8.3D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      4.649826  2 O  s                  4     -4.044003  1 C  s          
+    25     -3.953165  1 C  d  0              11     -2.411658  1 C  pz         
+    51      2.311977  2 O  s                102     -2.208485  3 H  pz         
+   125     -2.208485  4 H  pz                27     -1.752173  1 C  d  2       
+     5     -1.689885  1 C  s                 60     -1.633655  2 O  pz         
+
+ Vector  113  Occ=0.000000D+00  E= 5.040692D+00  Symmetry=b1
+              MO Center= -2.1D-21,  1.6D-14, -4.9D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      2.479604  1 C  px                55     -1.223947  2 O  px         
+    58     -1.114593  2 O  px                72     -0.957397  2 O  d  1       
+    26     -0.932202  1 C  d  1              37     -0.886463  1 C  f  1       
+    39      0.803265  1 C  f  3              77     -0.767723  2 O  d  1       
+    90      0.703513  2 O  f  1             106      0.671675  3 H  d -2       
+
+ Vector  114  Occ=0.000000D+00  E= 5.049556D+00  Symmetry=b2
+              MO Center=  7.2D-18, -1.2D-13, -1.6D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      2.836564  1 C  py                95     -2.786689  3 H  s          
+   118      2.786689  4 H  s                 13      2.753686  1 C  py         
+    42      2.133891  1 C  f -1              59     -2.076341  2 O  py         
+    94     -1.905797  3 H  s                117      1.905797  4 H  s          
+    56     -1.606398  2 O  py               101      1.592431  3 H  py         
+
+ Vector  115  Occ=0.000000D+00  E= 5.114185D+00  Symmetry=b2
+              MO Center= -1.6D-18,  2.7D-13, -9.9D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   102      3.807440  3 H  pz               125     -3.807440  4 H  pz         
+    10     -3.246978  1 C  py                42      3.202068  1 C  f -1       
+    24     -1.844710  1 C  d -1              59     -1.425777  2 O  py         
+   101      1.175793  3 H  py               124      1.175793  4 H  py         
+    13      1.167840  1 C  py                40      0.871272  1 C  f -3       
+
+ Vector  116  Occ=0.000000D+00  E= 5.148608D+00  Symmetry=b1
+              MO Center=  3.2D-20,  8.6D-14, -2.3D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      2.011462  1 C  d  1              58      1.500402  2 O  px         
+    55      1.444281  2 O  px                72      1.079277  2 O  d  1       
+    77      0.902822  2 O  d  1              90     -0.805053  2 O  f  1       
+    37      0.792703  1 C  f  1             100     -0.787697  3 H  px         
+   123     -0.787697  4 H  px                52     -0.721748  2 O  px         
+
+ Vector  117  Occ=0.000000D+00  E= 5.276887D+00  Symmetry=a2
+              MO Center=  1.2D-17, -8.5D-14, -8.6D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.114346  1 C  f -2             106     -0.822583  3 H  d -2       
+   129     -0.822583  4 H  d -2              18     -0.747996  1 C  d -2       
+    97      0.525077  3 H  px               120     -0.525077  4 H  px         
+   103     -0.409699  3 H  px               126      0.409699  4 H  px         
+    87      0.356010  2 O  f -2              28      0.352639  1 C  d -2       
+
+ Vector  118  Occ=0.000000D+00  E= 5.303254D+00  Symmetry=a1
+              MO Center=  2.0D-18, -5.8D-13, -9.8D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      2.238099  1 C  d  0             102      1.894957  3 H  pz         
+   125      1.894957  4 H  pz                27      1.710580  1 C  d  2       
+    11     -1.264738  1 C  pz                14     -1.242752  1 C  pz         
+   101      0.805993  3 H  py               124     -0.805993  4 H  py         
+    50     -0.740005  2 O  s                110      0.697324  3 H  d  2       
+
+ Vector  119  Occ=0.000000D+00  E= 5.346968D+00  Symmetry=b2
+              MO Center= -2.0D-17, -1.8D-14, -9.2D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95      2.601912  3 H  s                118     -2.601912  4 H  s          
+   101     -2.341438  3 H  py               124     -2.341438  4 H  py         
+    94      1.627791  3 H  s                117     -1.627791  4 H  s          
+    13     -1.492659  1 C  py                42     -1.411096  1 C  f -1       
+    10     -1.138254  1 C  py                59      1.062173  2 O  py         
+
+ Vector  120  Occ=0.000000D+00  E= 5.400958D+00  Symmetry=a1
+              MO Center=  6.9D-19,  7.0D-14, -5.9D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      3.953182  1 C  s                 95     -2.020731  3 H  s          
+   118     -2.020731  4 H  s                 11     -1.916662  1 C  pz         
+    50      1.815656  2 O  s                 57     -1.354203  2 O  pz         
+    14     -1.227976  1 C  pz                 3     -0.998324  1 C  s          
+    94     -0.891402  3 H  s                117     -0.891402  4 H  s          
+
+ Vector  121  Occ=0.000000D+00  E= 5.901072D+00  Symmetry=a1
+              MO Center= -4.2D-19, -9.4D-14, -6.4D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      6.474211  2 O  s                 11     -5.154209  1 C  pz         
+    51      2.953970  2 O  s                 60     -2.768075  2 O  pz         
+    94     -2.759434  3 H  s                117     -2.759434  4 H  s          
+    95     -2.708447  3 H  s                118     -2.708447  4 H  s          
+    14     -2.538973  1 C  pz               101      2.244690  3 H  py         
+
+ Vector  122  Occ=0.000000D+00  E= 6.120581D+00  Symmetry=b2
+              MO Center=  4.1D-18,  6.4D-13, -2.5D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    94      6.240761  3 H  s                117     -6.240761  4 H  s          
+    10     -5.097740  1 C  py                24      4.206859  1 C  d -1       
+    59     -3.606611  2 O  py               102      2.795447  3 H  pz         
+   125     -2.795447  4 H  pz                95      2.383120  3 H  s          
+   118     -2.383120  4 H  s                101     -2.101461  3 H  py         
+
+ Vector  123  Occ=0.000000D+00  E= 6.221184D+00  Symmetry=a1
+              MO Center= -3.2D-17, -1.6D-13,  1.0D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      9.191835  2 O  s                 11     -8.083737  1 C  pz         
+    94     -5.120152  3 H  s                117     -5.120152  4 H  s          
+    60     -5.007903  2 O  pz                51      4.662060  2 O  s          
+    14     -4.202235  1 C  pz                57     -2.759273  2 O  pz         
+    95     -2.415754  3 H  s                118     -2.415754  4 H  s          
+
+ Vector  124  Occ=0.000000D+00  E= 6.584838D+00  Symmetry=b2
+              MO Center=  1.2D-17, -2.1D-13,  3.0D-02, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      7.454557  1 C  py                94     -6.672461  3 H  s          
+   117      6.672461  4 H  s                 95     -5.626581  3 H  s          
+   118      5.626581  4 H  s                 13      5.153236  1 C  py         
+   101      3.105769  3 H  py               124      3.105769  4 H  py         
+    24     -2.293788  1 C  d -1             102     -1.444479  3 H  pz         
+
+ Vector  125  Occ=0.000000D+00  E= 6.550002D+00  Symmetry=b1
+              MO Center=  3.9D-20, -6.6D-16,  6.7D-01, r^2= 5.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    85      1.215838  2 O  f  3              92     -0.665552  2 O  f  3       
+    46      0.410776  1 C  f  3             100     -0.342849  3 H  px         
+   123     -0.342849  4 H  px                26      0.245387  1 C  d  1       
+    12      0.235275  1 C  px                 9      0.189012  1 C  px         
+    44      0.108711  1 C  f  1              58      0.107873  2 O  px         
+
+ Vector  126  Occ=0.000000D+00  E= 6.507758D+00  Symmetry=b2
+              MO Center= -5.5D-19, -2.9D-13, -2.2D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      8.751789  1 C  py                95     -8.287238  3 H  s          
+   118      8.287238  4 H  s                 94     -8.184126  3 H  s          
+   117      8.184126  4 H  s                 13      7.624695  1 C  py         
+   101      3.329967  3 H  py               124      3.329967  4 H  py         
+    24     -2.933341  1 C  d -1             104      1.949516  3 H  py         
+
+ Vector  127  Occ=0.000000D+00  E= 6.871702D+00  Symmetry=a2
+              MO Center=  1.7D-17, -1.0D-16,  6.6D-01, r^2= 7.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    80      1.274271  2 O  f -2              87     -0.934726  2 O  f -2       
+    41     -0.841085  1 C  f -2              74      0.722454  2 O  d -2       
+    23     -0.472684  1 C  d -2              28     -0.377317  1 C  d -2       
+    34      0.325474  1 C  f -2             103      0.224181  3 H  px         
+   126     -0.224181  4 H  px               100     -0.217719  3 H  px         
+
+ Vector  128  Occ=0.000000D+00  E= 6.905973D+00  Symmetry=a1
+              MO Center= -7.4D-19,  7.8D-15,  5.4D-01, r^2= 8.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.745427  2 O  s                 11     -1.232316  1 C  pz         
+    84      1.231793  2 O  f  2              51      1.009503  2 O  s          
+     4     -1.000195  1 C  s                 27     -0.882634  1 C  d  2       
+    91     -0.847290  2 O  f  2              60     -0.741451  2 O  pz         
+    78      0.567805  2 O  d  2              30     -0.522338  1 C  d  0       
+
+ Vector  129  Occ=0.000000D+00  E= 7.064901D+00  Symmetry=b1
+              MO Center=  4.3D-18, -2.4D-15,  5.5D-01, r^2= 7.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    83      1.305805  2 O  f  1              58      1.103061  2 O  px         
+    77      0.713446  2 O  d  1              90     -0.701674  2 O  f  1       
+    26      0.611070  1 C  d  1              37     -0.538935  1 C  f  1       
+    12     -0.495298  1 C  px                21     -0.426720  1 C  d  1       
+    55     -0.378110  2 O  px                44      0.310236  1 C  f  1       
+
+ Vector  130  Occ=0.000000D+00  E= 7.157003D+00  Symmetry=a2
+              MO Center= -4.6D-17,  3.6D-15,  6.3D-01, r^2= 4.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      1.221790  2 O  d -2              69     -0.972313  2 O  d -2       
+    41      0.422295  1 C  f -2              28     -0.358388  1 C  d -2       
+   103      0.298954  3 H  px               126     -0.298954  4 H  px         
+    87      0.268055  2 O  f -2             100      0.209106  3 H  px         
+   123     -0.209106  4 H  px                74      0.195491  2 O  d -2       
+
+ Vector  131  Occ=0.000000D+00  E= 7.170190D+00  Symmetry=a1
+              MO Center= -5.4D-18, -7.6D-15,  6.1D-01, r^2= 6.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      3.169674  2 O  s                 11     -2.050229  1 C  pz         
+    51      1.667832  2 O  s                 60     -1.630164  2 O  pz         
+    94     -1.197104  3 H  s                117     -1.197104  4 H  s          
+    57     -1.058574  2 O  pz                68     -1.041013  2 O  d  2       
+    25     -1.012304  1 C  d  0               5     -0.991981  1 C  s          
+
+ Vector  132  Occ=0.000000D+00  E= 7.375436D+00  Symmetry=a1
+              MO Center=  3.7D-18,  6.9D-15,  5.5D-01, r^2= 7.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      3.693185  1 C  s                 14     -3.064256  1 C  pz         
+    50      3.055083  2 O  s                 11     -2.739910  1 C  pz         
+    95     -2.344297  3 H  s                118     -2.344297  4 H  s          
+    94     -2.080289  3 H  s                117     -2.080289  4 H  s          
+    51      1.878234  2 O  s                 57     -1.570837  2 O  pz         
+
+ Vector  133  Occ=0.000000D+00  E= 7.487858D+00  Symmetry=b1
+              MO Center=  3.3D-17,  4.8D-16,  6.6D-01, r^2= 5.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    58      1.997467  2 O  px                72      1.701266  2 O  d  1       
+    26      1.633085  1 C  d  1               9     -1.368200  1 C  px         
+    67     -1.277828  2 O  d  1              55      0.650956  2 O  px         
+    12     -0.594016  1 C  px                77      0.594173  2 O  d  1       
+    90     -0.559515  2 O  f  1              44      0.500716  1 C  f  1       
+
+ Vector  134  Occ=0.000000D+00  E= 7.647649D+00  Symmetry=b2
+              MO Center=  6.2D-18, -1.4D-15,  4.2D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70     -1.820974  2 O  d -1              59      1.795358  2 O  py         
+    35     -1.740143  1 C  f -1              10     -1.620885  1 C  py         
+    56      1.559218  2 O  py                13     -1.401216  1 C  py         
+    42     -1.227301  1 C  f -1              81      1.195433  2 O  f -1       
+    95      0.995614  3 H  s                118     -0.995614  4 H  s          
+
+ Vector  135  Occ=0.000000D+00  E= 7.684950D+00  Symmetry=a1
+              MO Center= -4.6D-18,  1.3D-14,  6.2D-01, r^2= 5.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      2.917101  2 O  s                 60     -2.689089  2 O  pz         
+    11     -2.425824  1 C  pz                71      1.607779  2 O  d  0       
+     4     -1.360046  1 C  s                 66     -1.237348  2 O  d  0       
+    51      1.164965  2 O  s                 94     -1.031787  3 H  s          
+   117     -1.031787  4 H  s                 14     -0.942017  1 C  pz         
+
+ Vector  136  Occ=0.000000D+00  E= 7.729973D+00  Symmetry=b2
+              MO Center=  2.0D-19, -1.2D-14,  4.8D-01, r^2= 7.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      4.326732  1 C  py                95     -3.337419  3 H  s          
+   118      3.337419  4 H  s                 59     -3.155104  2 O  py         
+    24      2.290823  1 C  d -1              10      1.952363  1 C  py         
+    70      1.284124  2 O  d -1              75      1.216002  2 O  d -1       
+    65     -1.200346  2 O  d -1             105     -0.872237  3 H  pz         
+
+ Vector  137  Occ=0.000000D+00  E= 1.489028D+01  Symmetry=a1
+              MO Center=  2.2D-19, -1.6D-14,  3.9D-01, r^2= 9.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      8.488848  1 C  s                 48     -7.164376  2 O  s          
+    47     -4.505411  2 O  s                 25      3.801703  1 C  d  0       
+    57      3.097635  2 O  pz                49      2.502451  2 O  s          
+    94     -2.431257  3 H  s                117     -2.431257  4 H  s          
+     3     -1.920517  1 C  s                 95     -1.872721  3 H  s          
+
+ Vector  138  Occ=0.000000D+00  E= 1.646988D+01  Symmetry=a1
+              MO Center= -2.6D-19,  4.1D-14, -5.6D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     15.828654  1 C  s                  2     14.797538  1 C  s          
+     1      8.038625  1 C  s                 94     -6.311820  3 H  s          
+   117     -6.311820  4 H  s                 95     -6.165275  3 H  s          
+   118     -6.165275  4 H  s                 60      5.386449  2 O  pz         
+    50     -5.214926  2 O  s                101      3.125637  3 H  py         
+
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      3      4      5      6      7     10      9     11
+ overlap   1.000  1.000  0.992  0.979  0.775  0.988  0.986  0.672  1.000  0.935
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta      8     12     13     14     15     16     17     18     19     20
+ overlap   0.690  1.000  0.902  0.999  0.976  0.999  0.928  0.851  0.992  0.999
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     21     22     23     24     25     26     27     28     29     30
+ overlap   0.997  0.992  0.918  0.991  0.988  0.987  0.996  0.999  0.994  0.997
+
+
+   alpha     31     32     33     34     35     36     37     38     39     40
+    beta     31     32     33     34     35     36     37     38     39     40
+ overlap   0.998  0.954  0.965  0.992  0.986  0.994  0.985  0.991  0.950  0.988
+
+
+   alpha     41     42     43     44     45     46     47     48     49     50
+    beta     41     42     43     44     45     46     47     48     49     50
+ overlap   0.986  0.990  0.949  0.988  0.995  0.997  0.992  0.999  0.995  0.990
+
+
+   alpha     51     52     53     54     55     56     57     58     59     60
+    beta     51     52     53     54     55     56     57     58     59     60
+ overlap   0.999  0.997  0.996  0.995  0.989  0.972  0.995  0.998  0.978  0.995
+
+
+   alpha     61     62     63     64     65     66     67     68     69     70
+    beta     61     62     63     64     65     66     67     68     69     70
+ overlap   0.994  0.996  0.996  1.000  0.998  0.994  0.998  0.994  0.996  0.998
+
+
+   alpha     71     72     73     74     75     76     77     78     79     80
+    beta     71     72     73     74     75     76     77     78     79     80
+ overlap   0.999  1.000  0.983  0.980  0.999  0.998  0.999  0.986  0.999  0.999
+
+
+   alpha     81     82     83     84     85     86     87     88     89     90
+    beta     81     82     83     84     85     86     87     88     89     90
+ overlap   0.988  0.998  0.996  0.997  0.999  0.993  0.995  0.993  0.995  0.998
+
+
+   alpha     91     92     93     94     95     96     97     98     99    100
+    beta     91     92     93     94     95     96     97     98     99    100
+ overlap   0.999  0.999  0.999  0.999  0.999  0.998  0.999  0.997  0.997  0.997
+
+
+   alpha    101    102    103    104    105    106    107    108    109    110
+    beta    101    102    103    104    105    106    107    108    109    110
+ overlap   0.996  1.000  0.990  0.994  1.000  0.987  0.995  1.000  0.999  1.000
+
+
+   alpha    111    112    113    114    115    116    117    118    119    120
+    beta    111    112    113    114    115    116    117    118    119    120
+ overlap   1.000  1.000  0.999  0.991  0.994  0.999  1.000  1.000  0.998  1.000
+
+
+   alpha    121    122    123    124    125    126    127    128    129    130
+    beta    121    122    123    124    125    126    127    128    129    130
+ overlap   1.000  0.999  1.000  0.968  1.000  0.969  1.000  0.999  1.000  1.000
+
+
+   alpha    131    132    133    134    135    136    137    138
+    beta    131    132    133    134    135    136    137    138
+ overlap   0.992  0.990  1.000  0.961  0.996  0.961  1.000  1.000
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      1.0323 (Exact =     0.0000)
+
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.13860232
+
+ moments of inertia (a.u.)
+ ------------------
+          52.862334133979           0.000000000000           0.000000000000
+           0.000000000000          46.574047797659           0.000000000000
+           0.000000000000           0.000000000000           6.288286336320
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000     -8.000000     -8.000000     16.000000
+
+     1   1 0 0     -0.000000      0.000000     -0.000000      0.000000
+     1   0 1 0     -0.000000     -0.000000     -0.000000      0.000000
+     1   0 0 1     -0.474624     -1.059065      0.584441      0.000000
+
+     2   2 0 0    -10.025553     -3.947408     -6.078145      0.000000
+     2   1 1 0      0.000000      0.000000      0.000000      0.000000
+     2   1 0 1      0.000000      0.000000     -0.000000      0.000000
+     2   0 2 0     -7.673973     -7.560763     -6.352672      6.239463
+     2   0 1 1      0.000000      0.000000     -0.000000      0.000000
+     2   0 0 2     -9.135594    -18.693598    -18.394635     27.952640
+
+
+ Task  times  cpu:       17.1s     wall:       17.1s
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                       formaldehyde n to pi-star excitation
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                        aug-cc-pvtz               14       46   5s4p3d2f
+ O                        aug-cc-pvtz               14       46   5s4p3d2f
+ H                        aug-cc-pvtz                9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+
+        a1         54
+        a2         17
+        b1         29
+        b2         38
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     4
+          No. of electrons :    16
+           Alpha electrons :     8
+            Beta electrons :     8
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          AO basis - number of functions:   138
+                     number of shells:    46
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-08
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                     Hartree-Fock (Exact) Exchange  1.000          
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+           Initial Maximum Overlap Method
+
+                    Damping( 0%)  Levelshifting(0.0)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+  movecs_read: failing reading from ./form_ground.mos
+   Duplicating RHF/ROHF vectors for UHF
+
+ Loading old vectors from job with title :
+
+formaldehyde n to pi-star excitation
+
+
+ Swapping beta orbitals    11    8
+
+   Symmetry analysis of molecular orbitals - initial alpha
+   -------------------------------------------------------
+
+  Numbering of irreducible representations: 
+
+     1 a1          2 a2          3 b1          4 b2      
+
+  Orbital symmetries:
+
+     1 a1          2 a1          3 a1          4 a1          5 b2      
+     6 a1          7 b1          8 b2          9 a1         10 b2      
+    11 b1         12 a1         13 b1         14 a1         15 b2      
+    16 a1         17 b2         18 b1      
+
+
+   Symmetry analysis of molecular orbitals - initial beta
+   ------------------------------------------------------
+
+  Numbering of irreducible representations: 
+
+     1 a1          2 a2          3 b1          4 b2      
+
+  Orbital symmetries:
+
+     1 a1          2 a1          3 a1          4 a1          5 b2      
+     6 a1          7 b1          8 b1          9 a1         10 b2      
+    11 b2         12 a1         13 b1         14 a1         15 b2      
+    16 a1         17 b2         18 b1      
+
+   Time after variat. SCF:     24.0
+   Time prior to 1st pass:     24.0
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       26.21            26210476
+          Stack Space remaining (MW):       26.21            26213140
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -113.6114664265 -1.45D+02  1.34D-03  1.31D-01    25.0
+                                                     1.49D-02  1.14D-01
+ d= 0,ls=0.0,diis     2   -113.7347681274 -1.23D-01  5.45D-04  7.38D-02    26.0
+                                                     2.08D-03  9.99D-02
+ d= 0,ls=0.0,diis     3   -113.7799885918 -4.52D-02  4.91D-04  9.35D-03    27.0
+                                                     2.46D-03  1.59D-02
+ d= 0,ls=0.0,diis     4   -113.8052077177 -2.52D-02  3.07D-04  1.65D-03    28.0
+                                                     2.48D-02  5.90D-03
+ d= 0,ls=0.0,diis     5   -113.5987562546  2.06D-01  2.75D-04  5.48D-02    29.1
+                                                     2.68D-03  5.11D-02
+ d= 0,ls=0.0,diis     6   -113.6136163158 -1.49D-02  4.61D-04  3.12D-02    30.1
+                                                     5.58D-03  2.96D-02
+ d= 0,ls=0.0,diis     7   -113.6308598111 -1.72D-02  4.75D-04  1.04D-02    31.1
+                                                     3.74D-03  9.93D-03
+ d= 0,ls=0.0,diis     8   -113.6420764400 -1.12D-02  1.53D-04  5.37D-04    32.1
+                                                     2.14D-03  2.14D-03
+ d= 0,ls=0.0,diis     9   -113.6555968881 -1.35D-02  3.07D-05  1.69D-04    33.1
+                                                     1.86D-03  5.05D-03
+ d= 0,ls=0.0,diis    10   -113.6437678315  1.18D-02  1.23D-04  1.86D-04    34.2
+                                                     1.26D-03  2.23D-03
+ d= 0,ls=0.0,diis    11   -113.6386869079  5.08D-03  1.52D-04  1.57D-04    35.2
+                                                     1.36D-03  5.89D-04
+ d= 0,ls=0.0,diis    12   -113.6381766028  5.10D-04  5.98D-05  4.36D-05    36.2
+                                                     1.31D-02  1.17D-04
+ d= 0,ls=0.0,diis    13   -113.7698104539 -1.32D-01  1.75D-05  1.91D-02    37.2
+                                                     1.31D-02  2.20D-02
+ d= 0,ls=0.0,diis    14   -113.6379481305  1.32D-01  4.07D-05  3.79D-04    38.3
+                                                     4.35D-04  4.03D-04
+ d= 0,ls=0.0,diis    15   -113.6380493528 -1.01D-04  4.67D-05  1.10D-04    39.3
+                                                     4.98D-04  1.28D-04
+ d= 0,ls=0.0,diis    16   -113.6380573550 -8.00D-06  1.17D-05  1.86D-07    40.3
+                                                     5.31D-05  2.16D-06
+ d= 0,ls=0.0,diis    17   -113.6380534675  3.89D-06  8.50D-07  3.28D-08    41.3
+                                                     3.17D-05  5.27D-08
+ d= 0,ls=0.0,diis    18   -113.6380536859 -2.18D-07  6.55D-07  9.28D-09    42.4
+                                                     1.80D-05  4.39D-08
+ d= 0,ls=0.0,diis    19   -113.6380536233  6.26D-08  2.14D-07  5.77D-09    43.4
+                                                     5.39D-06  9.74D-09
+ d= 0,ls=0.0,diis    20   -113.6380536126  1.07D-08  7.21D-08  2.52D-10    44.4
+                                                     7.40D-07  2.37D-10
+ d= 0,ls=0.0,diis    21   -113.6380536128 -1.79D-10  1.30D-08  1.23D-11    45.4
+                                                     3.65D-07  1.46D-11
+ d= 0,ls=0.0,diis    22   -113.6380536128  1.00D-11  4.69D-09  2.49D-13    46.5
+                                                     5.82D-08  1.89D-12
+ d= 0,ls=0.0,diis    23   -113.6380536128  2.76D-12  3.21D-09  2.22D-13    47.5
+                                                     4.67D-08  1.48D-13
+ d= 0,ls=0.0,diis    24   -113.6380536128 -3.69D-13  9.42D-10  1.31D-14    48.5
+                                                     1.49D-08  6.78D-14
+  Singularity in Pulay matrix. Error and Fock matrices removed. 
+ d= 0,ls=0.0,diis    25   -113.6380536128 -2.84D-14  1.09D-10  1.55D-16    49.5
+                                                     2.64D-09  1.37D-15
+
+
+         Total DFT energy =     -113.638053612807
+      One electron energy =     -213.915234653264
+           Coulomb energy =       82.903630938396
+    Exchange-Corr. energy =      -13.902259710603
+ Nuclear repulsion energy =       31.275809812664
+
+ Numeric. integr. density =        0.000000000000
+
+     Total iterative time =     25.6s
+
+
+
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1                5.0          5.0
+                     a2                0.0          0.0
+                     b1                1.0          2.0
+                     b2                2.0          1.0
+
+
+                    DFT Final Alpha Molecular Orbital Analysis
+                    ------------------------------------------
+
+ Vector    1  Occ=1.000000D+00  E=-2.088857D+01  Symmetry=a1
+              MO Center= -6.4D-31,  2.2D-18,  6.8D-01, r^2= 1.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.973798  2 O  s                 49      0.045203  2 O  s          
+
+ Vector    2  Occ=1.000000D+00  E=-1.149934D+01  Symmetry=a1
+              MO Center= -1.7D-34, -1.9D-21, -5.3D-01, r^2= 2.7D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.979279  1 C  s                  3      0.041485  1 C  s          
+
+ Vector    3  Occ=1.000000D+00  E=-1.705148D+00  Symmetry=a1
+              MO Center=  3.3D-32,  4.9D-18,  4.2D-01, r^2= 4.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.525968  2 O  s                 50      0.261192  2 O  s          
+     2      0.195740  1 C  s                 49      0.142404  2 O  s          
+     4      0.113942  1 C  s                 57     -0.101206  2 O  pz         
+     8      0.091303  1 C  pz                54     -0.073377  2 O  pz         
+    95     -0.061055  3 H  s                118     -0.061055  4 H  s          
+
+ Vector    4  Occ=1.000000D+00  E=-1.054689D+00  Symmetry=a1
+              MO Center=  2.6D-16,  5.1D-16, -2.3D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.415700  1 C  s                  4      0.239947  1 C  s          
+    48     -0.236465  2 O  s                 50     -0.225297  2 O  s          
+    57     -0.210720  2 O  pz                54     -0.173482  2 O  pz         
+    93      0.092862  3 H  s                 94      0.092644  3 H  s          
+   116      0.092862  4 H  s                117      0.092644  4 H  s          
+
+ Vector    5  Occ=1.000000D+00  E=-9.588763D-01  Symmetry=b2
+              MO Center=  6.5D-17, -3.5D-17,  2.7D-01, r^2= 9.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    56      0.420073  2 O  py                53      0.329214  2 O  py         
+    59      0.245354  2 O  py                10      0.200906  1 C  py         
+     7      0.151808  1 C  py                93      0.062476  3 H  s          
+   116     -0.062476  4 H  s                 94      0.055330  3 H  s          
+   117     -0.055330  4 H  s                 29     -0.043407  1 C  d -1       
+
+ Vector    6  Occ=1.000000D+00  E=-8.848991D-01  Symmetry=a1
+              MO Center= -2.3D-15, -3.1D-15, -1.4D-02, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    57      0.344565  2 O  pz                54      0.277074  2 O  pz         
+    11     -0.234559  1 C  pz                 8     -0.214011  1 C  pz         
+     4      0.200233  1 C  s                 60      0.162627  2 O  pz         
+    50      0.146474  2 O  s                 48      0.117060  2 O  s          
+    94      0.105898  3 H  s                117      0.105898  4 H  s          
+
+ Vector    7  Occ=1.000000D+00  E=-8.240070D-01  Symmetry=b1
+              MO Center=  1.6D-15,  8.2D-17,  5.1D-01, r^2= 6.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    55      0.459146  2 O  px                52      0.356749  2 O  px         
+    58      0.256959  2 O  px                 9      0.134504  1 C  px         
+     6      0.106141  1 C  px                26     -0.031677  1 C  d  1       
+    12      0.031415  1 C  px                72      0.030198  2 O  d  1       
+
+ Vector    8  Occ=1.000000D+00  E=-7.077211D-01  Symmetry=b2
+              MO Center= -2.5D-17,  1.4D-15, -4.8D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    56     -0.292767  2 O  py                10      0.283331  1 C  py         
+    13      0.272759  1 C  py                53     -0.229470  2 O  py         
+     7      0.203569  1 C  py                59     -0.184552  2 O  py         
+    94      0.179631  3 H  s                117     -0.179631  4 H  s          
+    93      0.142197  3 H  s                116     -0.142197  4 H  s          
+
+ Vector    9  Occ=0.000000D+00  E= 1.448011D-02  Symmetry=a1
+              MO Center=  2.4D-14,  5.4D-14, -1.7D+00, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      3.015061  1 C  s                  4      1.679445  1 C  s          
+    96     -1.335221  3 H  s                119     -1.335221  4 H  s          
+    95     -1.113346  3 H  s                118     -1.113346  4 H  s          
+    51     -0.734570  2 O  s                 14     -0.341257  1 C  pz         
+    17     -0.237343  1 C  pz                63      0.214723  2 O  pz         
+
+ Vector   10  Occ=0.000000D+00  E= 3.106071D-02  Symmetry=b2
+              MO Center= -2.5D-29, -6.5D-14, -1.7D+00, r^2= 2.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    96      4.376979  3 H  s                119     -4.376979  4 H  s          
+    16     -1.990529  1 C  py                95      1.058639  3 H  s          
+   118     -1.058639  4 H  s                 13     -0.962495  1 C  py         
+    62      0.495055  2 O  py               105      0.246963  3 H  pz         
+   128     -0.246963  4 H  pz                59      0.150844  2 O  py         
+
+ Vector   11  Occ=0.000000D+00  E=-2.771565D-02  Symmetry=b1
+              MO Center= -1.3D-14, -7.1D-15, -6.5D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.355328  1 C  px                 9      0.343888  1 C  px         
+    15      0.276370  1 C  px                 6      0.240189  1 C  px         
+    55     -0.199773  2 O  px                58     -0.185610  2 O  px         
+    61     -0.174024  2 O  px                52     -0.154417  2 O  px         
+   103      0.089844  3 H  px               126      0.089844  4 H  px         
+
+ Vector   12  Occ=0.000000D+00  E= 4.727904D-02  Symmetry=a1
+              MO Center=  7.1D-16,  8.4D-15,  1.5D-01, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51      3.398563  2 O  s                  5     -1.749339  1 C  s          
+    17     -1.554009  1 C  pz                14     -1.215511  1 C  pz         
+    95     -0.975514  3 H  s                118     -0.975514  4 H  s          
+    50      0.831530  2 O  s                 63     -0.576262  2 O  pz         
+    30     -0.500067  1 C  d  0              60     -0.342645  2 O  pz         
+
+ Vector   13  Occ=0.000000D+00  E= 9.433276D-02  Symmetry=b1
+              MO Center= -2.7D-15, -6.2D-15, -6.3D-01, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      1.450526  1 C  px                61     -0.259569  2 O  px         
+   103     -0.248829  3 H  px               126     -0.248829  4 H  px         
+     9     -0.185432  1 C  px                58      0.178153  2 O  px         
+    12     -0.169290  1 C  px                 6     -0.131072  1 C  px         
+    26      0.063193  1 C  d  1              31      0.039863  1 C  d  1       
+
+ Vector   14  Occ=0.000000D+00  E= 1.045800D-01  Symmetry=a1
+              MO Center= -9.6D-15,  3.4D-15, -1.6D+00, r^2= 1.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      9.336613  1 C  s                  4      6.826336  1 C  s          
+    95     -3.902330  3 H  s                118     -3.902330  4 H  s          
+    51     -2.769225  2 O  s                 96     -2.287703  3 H  s          
+   119     -2.287703  4 H  s                 14     -1.080514  1 C  pz         
+   104      1.067409  3 H  py               127     -1.067409  4 H  py         
+
+ Vector   15  Occ=0.000000D+00  E= 1.042904D-01  Symmetry=b2
+              MO Center= -6.7D-16,  3.9D-13, -6.8D-01, r^2= 1.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    96      5.917246  3 H  s                119     -5.917246  4 H  s          
+    95      5.208493  3 H  s                118     -5.208493  4 H  s          
+    16     -4.408763  1 C  py                13     -3.268051  1 C  py         
+    29      1.032003  1 C  d -1             104     -0.884049  3 H  py         
+   127     -0.884049  4 H  py               105      0.459221  3 H  pz         
+
+ Vector   16  Occ=0.000000D+00  E= 1.272288D-01  Symmetry=a1
+              MO Center= -6.7D-16,  2.2D-14,  4.3D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      4.181369  1 C  s                 51     -3.710989  2 O  s          
+    63      2.620264  2 O  pz                14      1.835381  1 C  pz         
+   104     -0.952719  3 H  py               127      0.952719  4 H  py         
+    96     -0.820949  3 H  s                119     -0.820949  4 H  s          
+    60      0.672932  2 O  pz                95      0.660441  3 H  s          
+
+ Vector   17  Occ=0.000000D+00  E= 1.497457D-01  Symmetry=b2
+              MO Center=  1.6D-29,  1.4D-14, -5.5D-01, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    96      3.825534  3 H  s                119     -3.825534  4 H  s          
+    16     -3.395525  1 C  py                62      2.772498  2 O  py         
+    29     -1.791948  1 C  d -1             105      1.069041  3 H  pz         
+   128     -1.069041  4 H  pz                95     -0.790409  3 H  s          
+   118      0.790409  4 H  s                 59      0.683397  2 O  py         
+
+ Vector   18  Occ=0.000000D+00  E= 1.711667D-01  Symmetry=b1
+              MO Center=  3.1D-16, -4.6D-17,  8.0D-01, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    61      2.744865  2 O  px                15     -1.440444  1 C  px         
+    31      0.839877  1 C  d  1              12     -0.435051  1 C  px         
+   103     -0.384525  3 H  px               126     -0.384525  4 H  px         
+    77      0.335193  2 O  d  1              58      0.279157  2 O  px         
+    26      0.190869  1 C  d  1              55     -0.097209  2 O  px         
+
+ Vector   19  Occ=0.000000D+00  E= 1.727316D-01  Symmetry=a1
+              MO Center= -7.3D-16,  1.2D-15, -4.2D-01, r^2= 7.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51      2.632090  2 O  s                 95     -2.041009  3 H  s          
+   118     -2.041009  4 H  s                  5      1.812535  1 C  s          
+     4     -1.554769  1 C  s                 14     -1.118509  1 C  pz         
+    63     -1.092948  2 O  pz                30     -0.917874  1 C  d  0       
+    50      0.840361  2 O  s                104     -0.662117  3 H  py         
+
+ Vector   20  Occ=0.000000D+00  E= 2.094666D-01  Symmetry=a2
+              MO Center=  1.4D-15,  1.0D-14, -1.0D+00, r^2= 5.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   103      1.227875  3 H  px               126     -1.227875  4 H  px         
+    23     -0.176086  1 C  d -2             111     -0.144671  3 H  d -2       
+   134     -0.144671  4 H  d -2             100      0.110896  3 H  px         
+   123     -0.110896  4 H  px                28     -0.100871  1 C  d -2       
+    41      0.100283  1 C  f -2             114     -0.079315  3 H  d  1       
+
+ Vector   21  Occ=0.000000D+00  E= 1.953905D-01  Symmetry=a1
+              MO Center=  1.4D-15, -2.6D-14, -1.9D-01, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51      5.434849  2 O  s                 14     -2.703636  1 C  pz         
+    17     -2.458826  1 C  pz                 5     -2.105792  1 C  s          
+    95     -1.226105  3 H  s                118     -1.226105  4 H  s          
+    30     -1.167056  1 C  d  0              50      0.992478  2 O  s          
+    63      0.870396  2 O  pz                32     -0.375274  1 C  d  2       
+
+ Vector   22  Occ=0.000000D+00  E= 2.332792D-01  Symmetry=b2
+              MO Center= -1.1D-17,  3.0D-13, -2.3D-01, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      4.509812  1 C  py                95      3.363406  3 H  s          
+   118     -3.363406  4 H  s                 96     -3.300933  3 H  s          
+   119      3.300933  4 H  s                 62     -3.266802  2 O  py         
+   105      1.617847  3 H  pz               128     -1.617847  4 H  pz         
+    13     -1.571281  1 C  py               104     -1.498105  3 H  py         
+
+ Vector   23  Occ=0.000000D+00  E= 2.833815D-01  Symmetry=b1
+              MO Center=  1.0D-14,  5.0D-13, -1.2D+00, r^2= 8.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      3.294850  1 C  px               103     -2.353863  3 H  px         
+   126     -2.353863  4 H  px                15      1.529487  1 C  px         
+    61     -0.736280  2 O  px                31      0.473166  1 C  d  1       
+     9      0.395922  1 C  px                58     -0.348293  2 O  px         
+   111      0.227752  3 H  d -2             134     -0.227752  4 H  d -2       
+
+ Vector   24  Occ=0.000000D+00  E= 2.909286D-01  Symmetry=b2
+              MO Center=  1.3D-26,  3.7D-14, -6.4D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95      7.046626  3 H  s                118     -7.046626  4 H  s          
+    13     -6.136233  1 C  py                16     -5.137033  1 C  py         
+    96      4.600478  3 H  s                119     -4.600478  4 H  s          
+   105      1.745602  3 H  pz               128     -1.745602  4 H  pz         
+    29      1.374417  1 C  d -1              62      0.741501  2 O  py         
+
+ Vector   25  Occ=0.000000D+00  E= 2.907278D-01  Symmetry=a1
+              MO Center= -2.0D-15, -1.6D-12, -2.1D-02, r^2= 8.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51     10.670203  2 O  s                  5     -4.704371  1 C  s          
+    95     -4.603713  3 H  s                118     -4.603713  4 H  s          
+    63     -3.540568  2 O  pz               105     -3.288062  3 H  pz         
+   128     -3.288062  4 H  pz                30     -2.841824  1 C  d  0       
+    32     -2.850893  1 C  d  2              14     -1.481012  1 C  pz         
+
+ Vector   26  Occ=0.000000D+00  E= 3.164047D-01  Symmetry=a1
+              MO Center= -1.7D-15,  5.2D-13, -8.6D-01, r^2= 9.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5     12.421827  1 C  s                 51     -8.613433  2 O  s          
+     4      8.345596  1 C  s                 95     -4.314571  3 H  s          
+   118     -4.314571  4 H  s                 63      1.830199  2 O  pz         
+    50     -1.816814  2 O  s                 30      1.780269  1 C  d  0       
+   105      1.765558  3 H  pz               128      1.765558  4 H  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 3.333868D-01  Symmetry=a1
+              MO Center=  2.9D-18,  3.5D-15, -1.1D+00, r^2= 9.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     18.901727  1 C  s                 95    -10.799079  3 H  s          
+   118    -10.799079  4 H  s                 14     -4.504141  1 C  pz         
+     5      4.429261  1 C  s                104      3.649094  3 H  py         
+   127     -3.649094  4 H  py                51      3.165734  2 O  s          
+   105     -2.529598  3 H  pz               128     -2.529598  4 H  pz         
+
+ Vector   28  Occ=0.000000D+00  E= 3.420429D-01  Symmetry=a2
+              MO Center= -9.4D-15, -1.7D-12, -6.5D-01, r^2= 7.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   103     -3.479667  3 H  px               126      3.479667  4 H  px         
+    28      3.381506  1 C  d -2              23      0.286994  1 C  d -2       
+   111      0.254138  3 H  d -2             134      0.254138  4 H  d -2       
+   100     -0.201598  3 H  px               114      0.200606  3 H  d  1       
+   123      0.201598  4 H  px               137     -0.200606  4 H  d  1       
+
+ Vector   29  Occ=0.000000D+00  E= 3.526836D-01  Symmetry=b2
+              MO Center=  8.4D-15,  1.8D-12, -1.1D+00, r^2= 9.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95     24.647038  3 H  s                118    -24.647038  4 H  s          
+    13    -14.588744  1 C  py               104     -7.809741  3 H  py         
+   127     -7.809741  4 H  py                29      3.357778  1 C  d -1       
+   105      2.632719  3 H  pz               128     -2.632719  4 H  pz         
+    94      1.725650  3 H  s                117     -1.725650  4 H  s          
+
+ Vector   30  Occ=0.000000D+00  E= 3.644483D-01  Symmetry=b1
+              MO Center=  5.4D-16,  1.3D-12, -3.1D-01, r^2= 7.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      2.907858  1 C  d  1              61      2.082406  2 O  px         
+    58      1.649304  2 O  px               103     -1.472124  3 H  px         
+   126     -1.472124  4 H  px                77      0.557495  2 O  d  1       
+    26      0.470493  1 C  d  1              15     -0.417552  1 C  px         
+    44      0.250306  1 C  f  1             100     -0.136829  3 H  px         
+
+ Vector   31  Occ=0.000000D+00  E= 4.100574D-01  Symmetry=a1
+              MO Center= -4.9D-17, -5.1D-13, -1.0D+00, r^2= 7.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     10.472370  1 C  s                 95     -5.387430  3 H  s          
+   118     -5.387430  4 H  s                105     -4.775984  3 H  pz         
+   128     -4.775984  4 H  pz                14      4.670679  1 C  pz         
+    30     -4.414340  1 C  d  0               5      3.831349  1 C  s          
+    32     -3.030003  1 C  d  2              60      1.995948  2 O  pz         
+
+ Vector   32  Occ=0.000000D+00  E= 3.986734D-01  Symmetry=b2
+              MO Center=  1.3D-15, -4.6D-13, -8.7D-01, r^2= 7.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29      4.411974  1 C  d -1             105     -3.118492  3 H  pz         
+   128      3.118492  4 H  pz                62     -1.622215  2 O  py         
+    13      1.497433  1 C  py                59     -1.501181  2 O  py         
+    96     -1.230097  3 H  s                119      1.230097  4 H  s          
+    16      1.031960  1 C  py                24      0.644155  1 C  d -1       
+
+ Vector   33  Occ=0.000000D+00  E= 5.072974D-01  Symmetry=b1
+              MO Center= -2.6D-15, -7.3D-14, -6.6D-01, r^2= 5.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      5.984978  1 C  px               103     -1.967647  3 H  px         
+   126     -1.967647  4 H  px                58     -1.586551  2 O  px         
+    61     -1.090227  2 O  px                77     -1.063791  2 O  d  1       
+    15      0.503321  1 C  px                26     -0.411973  1 C  d  1       
+    44     -0.345761  1 C  f  1             100     -0.316652  3 H  px         
+
+ Vector   34  Occ=0.000000D+00  E= 4.773237D-01  Symmetry=a1
+              MO Center= -1.1D-15,  4.8D-14, -6.7D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51      9.244271  2 O  s                 95     -6.926051  3 H  s          
+   118     -6.926051  4 H  s                 14     -5.530234  1 C  pz         
+    30     -5.137353  1 C  d  0              50      4.563978  2 O  s          
+   105     -2.836243  3 H  pz               128     -2.836243  4 H  pz         
+    32     -2.249620  1 C  d  2              94      1.248150  3 H  s          
+
+ Vector   35  Occ=0.000000D+00  E= 5.655854D-01  Symmetry=a1
+              MO Center= -1.9D-16,  4.1D-12,  2.1D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     10.345016  1 C  s                 95     -4.416566  3 H  s          
+   118     -4.416566  4 H  s                 30     -3.928835  1 C  d  0       
+   105     -2.487290  3 H  pz               128     -2.487290  4 H  pz         
+    51      2.099002  2 O  s                 32     -2.028270  1 C  d  2       
+    60      1.820028  2 O  pz                14     -1.781792  1 C  pz         
+
+ Vector   36  Occ=0.000000D+00  E= 5.780409D-01  Symmetry=b2
+              MO Center= -6.2D-16, -4.8D-12, -2.2D-01, r^2= 7.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      8.910111  1 C  py                95     -8.828566  3 H  s          
+   118      8.828566  4 H  s                 16      3.678903  1 C  py         
+    59     -3.614026  2 O  py                62     -3.109579  2 O  py         
+    96     -2.883756  3 H  s                119      2.883756  4 H  s          
+    29      2.438621  1 C  d -1              75      2.085954  2 O  d -1       
+
+ Vector   37  Occ=0.000000D+00  E= 6.097956D-01  Symmetry=a1
+              MO Center=  1.2D-16, -1.5D-12, -1.9D-02, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51      9.796055  2 O  s                 95     -5.408279  3 H  s          
+   118     -5.408279  4 H  s                 14     -5.264971  1 C  pz         
+    30     -4.743157  1 C  d  0               5     -4.166331  1 C  s          
+     4      3.729564  1 C  s                105     -3.161745  3 H  pz         
+   128     -3.161745  4 H  pz                50      2.989151  2 O  s          
+
+ Vector   38  Occ=0.000000D+00  E= 6.858282D-01  Symmetry=b2
+              MO Center= -1.8D-15,  2.1D-12, -5.3D-01, r^2= 6.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95     29.222841  3 H  s                118    -29.222841  4 H  s          
+    13    -26.328871  1 C  py               104     -4.951349  3 H  py         
+   127     -4.951349  4 H  py               105      4.068340  3 H  pz         
+   128     -4.068340  4 H  pz                29      3.941892  1 C  d -1       
+    16     -3.086529  1 C  py                96      2.625804  3 H  s          
+
+ Vector   39  Occ=0.000000D+00  E= 7.294922D-01  Symmetry=a2
+              MO Center=  2.9D-15,  4.7D-14, -1.4D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      2.141085  1 C  d -2              74     -1.318086  2 O  d -2       
+    23     -0.844167  1 C  d -2             103     -0.828924  3 H  px         
+   126      0.828924  4 H  px                41      0.559679  1 C  f -2       
+   111     -0.560005  3 H  d -2             134     -0.560005  4 H  d -2       
+   100      0.183342  3 H  px               123     -0.183342  4 H  px         
+
+ Vector   40  Occ=0.000000D+00  E= 7.215705D-01  Symmetry=b1
+              MO Center=  1.7D-15,  4.9D-13,  8.4D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    61      1.636900  2 O  px                77      1.412504  2 O  d  1       
+    31      1.283826  1 C  d  1             103     -0.693752  3 H  px         
+   126     -0.693752  4 H  px                15     -0.619417  1 C  px         
+     9     -0.504212  1 C  px                26      0.407377  1 C  d  1       
+   111      0.407370  3 H  d -2             134     -0.407370  4 H  d -2       
+
+ Vector   41  Occ=0.000000D+00  E= 7.712632D-01  Symmetry=a1
+              MO Center= -3.3D-15,  1.9D-12, -9.3D-01, r^2= 6.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     34.757738  1 C  s                 95    -15.176072  3 H  s          
+   118    -15.176072  4 H  s                  5     10.524883  1 C  s          
+    14     -8.198960  1 C  pz                94     -4.557123  3 H  s          
+   117     -4.557123  4 H  s                 51     -4.256681  2 O  s          
+    50     -4.120786  2 O  s                 60      3.627570  2 O  pz         
+
+ Vector   42  Occ=0.000000D+00  E= 7.303904D-01  Symmetry=a1
+              MO Center= -1.3D-15, -3.1D-14,  2.3D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      6.221298  1 C  s                 51     -5.312621  2 O  s          
+    30      3.363117  1 C  d  0              32      3.320538  1 C  d  2       
+    50     -2.791070  2 O  s                104      2.566198  3 H  py         
+   127     -2.566198  4 H  py                78     -1.470180  2 O  d  2       
+   105      1.343358  3 H  pz               128      1.343358  4 H  pz         
+
+ Vector   43  Occ=0.000000D+00  E= 7.639773D-01  Symmetry=a2
+              MO Center= -5.4D-15, -5.5D-13, -4.4D-01, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   103      2.547208  3 H  px               126     -2.547208  4 H  px         
+    28     -2.153531  1 C  d -2              74      1.093498  2 O  d -2       
+    23     -1.069830  1 C  d -2             111     -0.637882  3 H  d -2       
+   134     -0.637882  4 H  d -2             114     -0.385448  3 H  d  1       
+   137      0.385448  4 H  d  1              41      0.234698  1 C  f -2       
+
+ Vector   44  Occ=0.000000D+00  E= 7.754205D-01  Symmetry=b2
+              MO Center=  1.4D-15, -5.5D-12, -2.9D-03, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    75      1.662377  2 O  d -1              24      1.250850  1 C  d -1       
+   105      0.937534  3 H  pz               128     -0.937534  4 H  pz         
+    59     -0.841568  2 O  py                16     -0.820226  1 C  py         
+    96      0.750780  3 H  s                119     -0.750780  4 H  s          
+    29     -0.716713  1 C  d -1             101     -0.630012  3 H  py         
+
+ Vector   45  Occ=0.000000D+00  E= 8.448667D-01  Symmetry=b2
+              MO Center=  2.4D-15,  5.7D-12, -1.1D+00, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95     21.433746  3 H  s                118    -21.433746  4 H  s          
+    13    -16.978108  1 C  py               104     -6.273889  3 H  py         
+   127     -6.273889  4 H  py                59      3.437495  2 O  py         
+    94      3.039941  3 H  s                117     -3.039941  4 H  s          
+    42     -2.235040  1 C  f -1              29      2.220006  1 C  d -1       
+
+ Vector   46  Occ=0.000000D+00  E= 8.525478D-01  Symmetry=b1
+              MO Center= -6.2D-16, -1.2D-13, -1.1D+00, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      2.978985  1 C  px               103     -1.801451  3 H  px         
+   126     -1.801451  4 H  px                26      0.899729  1 C  d  1       
+   111      0.827617  3 H  d -2             134     -0.827617  4 H  d -2       
+    15      0.724654  1 C  px                 9      0.593322  1 C  px         
+    46      0.524717  1 C  f  3             114      0.411487  3 H  d  1       
+
+ Vector   47  Occ=0.000000D+00  E= 8.521653D-01  Symmetry=a1
+              MO Center=  4.5D-15,  5.7D-14, -7.0D-01, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     17.287146  1 C  s                 95     -9.435576  3 H  s          
+   118     -9.435576  4 H  s                 51      7.017571  2 O  s          
+    14     -4.239961  1 C  pz                94     -3.973185  3 H  s          
+   117     -3.973185  4 H  s                105     -3.260829  3 H  pz         
+   128     -3.260829  4 H  pz                60     -2.786300  2 O  pz         
+
+ Vector   48  Occ=0.000000D+00  E= 8.990466D-01  Symmetry=b1
+              MO Center= -1.0D-15,  8.0D-13, -6.2D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    77     -1.593750  2 O  d  1              12      1.551648  1 C  px         
+    58     -1.548412  2 O  px                31      1.147652  1 C  d  1       
+   114     -1.125496  3 H  d  1             137     -1.125496  4 H  d  1       
+    26     -0.734694  1 C  d  1              44     -0.611619  1 C  f  1       
+   103     -0.488415  3 H  px               126     -0.488415  4 H  px         
+
+ Vector   49  Occ=0.000000D+00  E= 9.181480D-01  Symmetry=a1
+              MO Center=  1.6D-16,  1.7D-13, -7.9D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51      4.300594  2 O  s                 60     -3.495171  2 O  pz         
+    50      3.047136  2 O  s                  4     -2.881998  1 C  s          
+    14     -2.036606  1 C  pz                30      1.808854  1 C  d  0       
+     5     -1.625954  1 C  s                 63     -1.532717  2 O  pz         
+    11     -1.322283  1 C  pz                25     -1.259849  1 C  d  0       
+
+ Vector   50  Occ=0.000000D+00  E= 9.328213D-01  Symmetry=a2
+              MO Center=  5.0D-17, -9.3D-13, -8.5D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   103      1.921426  3 H  px               126     -1.921426  4 H  px         
+    28     -1.738342  1 C  d -2             114     -1.029089  3 H  d  1       
+   137      1.029089  4 H  d  1             100      0.559024  3 H  px         
+   123     -0.559024  4 H  px                41      0.555988  1 C  f -2       
+    23     -0.454472  1 C  d -2              74     -0.447264  2 O  d -2       
+
+ Vector   51  Occ=0.000000D+00  E= 9.487961D-01  Symmetry=b2
+              MO Center= -7.6D-16, -9.2D-12, -1.3D+00, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      3.772435  1 C  py                59     -3.082837  2 O  py         
+    10     -2.274621  1 C  py               104     -2.054976  3 H  py         
+   127     -2.054976  4 H  py                24      1.567491  1 C  d -1       
+    94      1.559349  3 H  s                117     -1.559349  4 H  s          
+    95      1.536040  3 H  s                118     -1.536040  4 H  s          
+
+ Vector   52  Occ=0.000000D+00  E= 9.048600D-01  Symmetry=a1
+              MO Center=  4.0D-15,  5.5D-13,  2.3D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     16.370524  1 C  s                 51     -6.945834  2 O  s          
+    14      6.294302  1 C  pz                50     -6.243408  2 O  s          
+     5      4.890603  1 C  s                 95     -3.352648  3 H  s          
+   118     -3.352648  4 H  s                 60      2.488152  2 O  pz         
+    94     -2.374997  3 H  s                117     -2.374997  4 H  s          
+
+ Vector   53  Occ=0.000000D+00  E= 9.859029D-01  Symmetry=a1
+              MO Center= -2.7D-16,  1.1D-11, -8.7D-01, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     10.710428  1 C  s                 94     -3.706298  3 H  s          
+   117     -3.706298  4 H  s                 95     -3.073675  3 H  s          
+   118     -3.073675  4 H  s                 50     -2.520653  2 O  s          
+    27     -1.370317  1 C  d  2              43      1.319149  1 C  f  0       
+   115     -1.281818  3 H  d  2             138     -1.281818  4 H  d  2       
+
+ Vector   54  Occ=0.000000D+00  E= 9.505324D-01  Symmetry=b1
+              MO Center= -1.8D-16,  2.1D-13, -2.3D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    58      4.038570  2 O  px                31      2.291090  1 C  d  1       
+    77      1.355027  2 O  d  1             103     -1.339392  3 H  px         
+   126     -1.339392  4 H  px                26      1.090364  1 C  d  1       
+    44      0.923180  1 C  f  1              61      0.825570  2 O  px         
+    46      0.533744  1 C  f  3              55     -0.499610  2 O  px         
+
+ Vector   55  Occ=0.000000D+00  E= 1.013995D+00  Symmetry=a2
+              MO Center=  9.9D-16, -9.4D-14, -1.0D+00, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   111      1.357050  3 H  d -2             134      1.357050  4 H  d -2       
+    41     -0.824342  1 C  f -2             100     -0.772525  3 H  px         
+   123      0.772525  4 H  px               103     -0.617391  3 H  px         
+   126      0.617391  4 H  px                74      0.576865  2 O  d -2       
+   114     -0.239153  3 H  d  1             137      0.239153  4 H  d  1       
+
+ Vector   56  Occ=0.000000D+00  E= 9.762218D-01  Symmetry=b2
+              MO Center=  3.5D-16, -5.8D-12, -3.4D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95      6.030251  3 H  s                118     -6.030251  4 H  s          
+    29      5.073481  1 C  d -1              59     -2.867224  2 O  py         
+    13     -2.518982  1 C  py                94      2.210965  3 H  s          
+   117     -2.210965  4 H  s                105     -1.857587  3 H  pz         
+   128      1.857587  4 H  pz                24      1.457371  1 C  d -1       
+
+ Vector   57  Occ=0.000000D+00  E= 1.154772D+00  Symmetry=b1
+              MO Center= -2.7D-15,  2.3D-13, -6.9D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      2.268313  1 C  px                58     -1.371281  2 O  px         
+     9      1.309588  1 C  px                77     -0.949922  2 O  d  1       
+    46     -0.710558  1 C  f  3             103     -0.711742  3 H  px         
+   126     -0.711742  4 H  px               111      0.695629  3 H  d -2       
+   134     -0.695629  4 H  d -2              26     -0.620869  1 C  d  1       
+
+ Vector   58  Occ=0.000000D+00  E= 1.150706D+00  Symmetry=a1
+              MO Center= -4.3D-16,  8.1D-14, -3.6D-01, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      5.226495  1 C  d  0              60     -4.243302  2 O  pz         
+    95      3.938916  3 H  s                118      3.938916  4 H  s          
+   105      3.406511  3 H  pz               128      3.406511  4 H  pz         
+    11     -3.323261  1 C  pz                32      2.761036  1 C  d  2       
+    94     -2.715837  3 H  s                117     -2.715837  4 H  s          
+
+ Vector   59  Occ=0.000000D+00  E= 1.176672D+00  Symmetry=b2
+              MO Center= -7.7D-16,  8.4D-13, -2.1D-01, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13     13.965783  1 C  py                95    -11.526890  3 H  s          
+   118     11.526890  4 H  s                 59     -7.134486  2 O  py         
+    75      3.492342  2 O  d -1              24      2.312714  1 C  d -1       
+   105     -2.107597  3 H  pz               128      2.107597  4 H  pz         
+   104      2.047841  3 H  py               127      2.047841  4 H  py         
+
+ Vector   60  Occ=0.000000D+00  E= 1.265882D+00  Symmetry=a1
+              MO Center=  1.4D-16,  1.7D-13, -7.7D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      6.471798  1 C  s                 50     -3.216641  2 O  s          
+     5      2.792144  1 C  s                 51     -2.764580  2 O  s          
+    95     -1.527307  3 H  s                118     -1.527307  4 H  s          
+    60      1.466329  2 O  pz                78      1.117315  2 O  d  2       
+    45     -1.074390  1 C  f  2             105      1.002379  3 H  pz         
+
+ Vector   61  Occ=0.000000D+00  E= 1.286114D+00  Symmetry=b1
+              MO Center= -3.0D-15, -1.7D-14, -5.4D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      5.181128  1 C  px                58     -3.819302  2 O  px         
+    77     -1.973385  2 O  d  1              26     -1.793654  1 C  d  1       
+     9      1.407326  1 C  px                46      1.194137  1 C  f  3       
+    61     -1.046308  2 O  px               103     -0.935916  3 H  px         
+   126     -0.935916  4 H  px               100     -0.893905  3 H  px         
+
+ Vector   62  Occ=0.000000D+00  E= 1.326805D+00  Symmetry=a1
+              MO Center= -1.7D-16, -3.9D-13, -2.7D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      7.475549  2 O  s                 14     -6.171156  1 C  pz         
+    51      6.162067  2 O  s                 95     -4.598011  3 H  s          
+   118     -4.598011  4 H  s                  4     -2.737896  1 C  s          
+    60     -2.489387  2 O  pz                43     -2.038381  1 C  f  0       
+    30     -1.680692  1 C  d  0              11     -1.583916  1 C  pz         
+
+ Vector   63  Occ=0.000000D+00  E= 1.362427D+00  Symmetry=b2
+              MO Center= -8.5D-17,  2.8D-13, -4.5D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13     10.597896  1 C  py                95    -10.433871  3 H  s          
+   118     10.433871  4 H  s                 59     -5.015540  2 O  py         
+   104      2.973805  3 H  py               127      2.973805  4 H  py         
+    75      2.215205  2 O  d -1             105     -1.492494  3 H  pz         
+   128      1.492494  4 H  pz                24      1.311442  1 C  d -1       
+
+ Vector   64  Occ=0.000000D+00  E= 1.401601D+00  Symmetry=a2
+              MO Center= -5.7D-16, -1.4D-14, -5.2D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    41      2.198173  1 C  f -2              28      1.831423  1 C  d -2       
+   103     -1.726367  3 H  px               126      1.726367  4 H  px         
+    74     -1.617940  2 O  d -2             114      1.117499  3 H  d  1       
+   137     -1.117499  4 H  d  1              23      0.846709  1 C  d -2       
+   100      0.373550  3 H  px               123     -0.373550  4 H  px         
+
+ Vector   65  Occ=0.000000D+00  E= 1.457489D+00  Symmetry=b2
+              MO Center=  1.5D-16, -2.7D-13, -5.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13     26.358491  1 C  py                95    -26.061985  3 H  s          
+   118     26.061985  4 H  s                 94     -6.217188  3 H  s          
+   117      6.217188  4 H  s                104      4.459061  3 H  py         
+   127      4.459061  4 H  py               105     -3.636546  3 H  pz         
+   128      3.636546  4 H  pz                29     -3.396744  1 C  d -1       
+
+ Vector   66  Occ=0.000000D+00  E= 1.467303D+00  Symmetry=a1
+              MO Center= -2.0D-16,  3.6D-13, -4.4D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     17.390614  1 C  s                 14    -11.223597  1 C  pz         
+    95     -9.954198  3 H  s                118     -9.954198  4 H  s          
+    51      4.890697  2 O  s                 30     -4.178019  1 C  d  0       
+    60      3.898142  2 O  pz                94     -3.515947  3 H  s          
+   117     -3.515947  4 H  s                 50      2.961589  2 O  s          
+
+ Vector   67  Occ=0.000000D+00  E= 1.518634D+00  Symmetry=b1
+              MO Center=  1.3D-16, -4.1D-15, -6.5D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      2.183075  1 C  px                44     -1.945896  1 C  f  1       
+    31      1.315549  1 C  d  1              26      1.262196  1 C  d  1       
+   103     -1.235607  3 H  px               111      1.232728  3 H  d -2       
+   126     -1.235607  4 H  px               134     -1.232728  4 H  d -2       
+   114     -0.752558  3 H  d  1             137     -0.752558  4 H  d  1       
+
+ Vector   68  Occ=0.000000D+00  E= 1.593829D+00  Symmetry=a1
+              MO Center= -6.3D-17, -1.0D-12, -5.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     37.130138  1 C  s                 95    -10.221812  3 H  s          
+   118    -10.221812  4 H  s                 50     -9.736136  2 O  s          
+    94     -9.425460  3 H  s                117     -9.425460  4 H  s          
+     5      6.333791  1 C  s                 51     -4.851694  2 O  s          
+    27     -4.659233  1 C  d  2              60      3.140576  2 O  pz         
+
+ Vector   69  Occ=0.000000D+00  E= 1.570221D+00  Symmetry=b2
+              MO Center= -3.7D-17,  6.2D-13, -5.9D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95      4.993235  3 H  s                118     -4.993235  4 H  s          
+    13     -4.159806  1 C  py                24      3.412946  1 C  d -1       
+    94      3.127632  3 H  s                117     -3.127632  4 H  s          
+    29      2.783223  1 C  d -1              59     -1.413034  2 O  py         
+   104     -1.152911  3 H  py               127     -1.152911  4 H  py         
+
+ Vector   70  Occ=0.000000D+00  E= 1.695692D+00  Symmetry=b1
+              MO Center= -2.2D-16,  7.0D-13, -3.3D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    58      2.877620  2 O  px                26      2.780846  1 C  d  1       
+   100     -1.977114  3 H  px               123     -1.977114  4 H  px         
+    77      1.658502  2 O  d  1              44      1.357190  1 C  f  1       
+    46      1.321842  1 C  f  3             103     -1.093311  3 H  px         
+   126     -1.093311  4 H  px               114      0.975467  3 H  d  1       
+
+ Vector   71  Occ=0.000000D+00  E= 1.833698D+00  Symmetry=b2
+              MO Center=  2.2D-16,  2.0D-12, -7.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    94      7.087054  3 H  s                117     -7.087054  4 H  s          
+    95      6.504331  3 H  s                118     -6.504331  4 H  s          
+    10     -6.138553  1 C  py                24      5.419737  1 C  d -1       
+   101     -4.877281  3 H  py               124     -4.877281  4 H  py         
+   104     -2.674452  3 H  py               127     -2.674452  4 H  py         
+
+ Vector   72  Occ=0.000000D+00  E= 1.897966D+00  Symmetry=a2
+              MO Center=  1.7D-16, -7.8D-13, -9.3D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      3.644291  1 C  d -2             100     -3.447062  3 H  px         
+   123      3.447062  4 H  px                41     -2.349069  1 C  f -2       
+   111      1.420772  3 H  d -2             134      1.420772  4 H  d -2       
+   103     -1.410821  3 H  px               126      1.410821  4 H  px         
+    28      0.717994  1 C  d -2              74      0.580351  2 O  d -2       
+
+ Vector   73  Occ=0.000000D+00  E= 1.900009D+00  Symmetry=a1
+              MO Center=  4.0D-18,  1.3D-12, -6.7D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51      5.670378  2 O  s                 50      4.944791  2 O  s          
+    30     -3.757152  1 C  d  0              25     -3.480449  1 C  d  0       
+     5     -2.845052  1 C  s                 94     -2.668656  3 H  s          
+   117     -2.668656  4 H  s                105     -2.441541  3 H  pz         
+   128     -2.441541  4 H  pz                32     -2.379521  1 C  d  2       
+
+ Vector   74  Occ=0.000000D+00  E= 1.955413D+00  Symmetry=a1
+              MO Center= -8.0D-17, -2.2D-12, -5.9D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     13.600226  1 C  s                 95     -7.979500  3 H  s          
+   118     -7.979500  4 H  s                 50      5.448425  2 O  s          
+    94     -5.296757  3 H  s                117     -5.296757  4 H  s          
+    14     -4.281901  1 C  pz                11     -3.939132  1 C  pz         
+    51      3.746607  2 O  s                 27     -2.822068  1 C  d  2       
+
+ Vector   75  Occ=0.000000D+00  E= 2.049778D+00  Symmetry=b2
+              MO Center=  2.3D-15, -5.7D-13, -5.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13     15.816524  1 C  py                95    -14.249042  3 H  s          
+   118     14.249042  4 H  s                 59     -6.830006  2 O  py         
+    42      5.627035  1 C  f -1             102      3.949919  3 H  pz         
+   125     -3.949919  4 H  pz               104      3.227107  3 H  py         
+   127      3.227107  4 H  py                75      2.346891  2 O  d -1       
+
+ Vector   76  Occ=0.000000D+00  E= 2.106042D+00  Symmetry=b1
+              MO Center=  4.6D-18, -1.4D-13,  5.3D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    92      1.064924  2 O  f  3              46     -0.902560  1 C  f  3       
+    77     -0.497629  2 O  d  1               9      0.455417  1 C  px         
+   100      0.437096  3 H  px               123      0.437096  4 H  px         
+    72      0.406563  2 O  d  1              90      0.240975  2 O  f  1       
+   111      0.238361  3 H  d -2             134     -0.238361  4 H  d -2       
+
+ Vector   77  Occ=0.000000D+00  E= 2.150858D+00  Symmetry=b2
+              MO Center= -5.6D-16, -1.3D-12,  4.6D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      4.422596  1 C  py                42      3.976062  1 C  f -1       
+    59     -3.968302  2 O  py                95     -3.194413  3 H  s          
+   118      3.194413  4 H  s                102      2.878327  3 H  pz         
+   125     -2.878327  4 H  pz                40      1.655452  1 C  f -3       
+   101      1.464036  3 H  py               124      1.464036  4 H  py         
+
+ Vector   78  Occ=0.000000D+00  E= 2.136828D+00  Symmetry=a1
+              MO Center=  1.6D-16,  1.2D-12,  1.7D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      6.534852  1 C  s                 94     -3.375589  3 H  s          
+   117     -3.375589  4 H  s                 60     -2.998246  2 O  pz         
+    11     -2.517423  1 C  pz                95     -2.403326  3 H  s          
+   118     -2.403326  4 H  s                 51      2.101144  2 O  s          
+    27     -1.962186  1 C  d  2             102     -1.782946  3 H  pz         
+
+ Vector   79  Occ=0.000000D+00  E= 2.113144D+00  Symmetry=a2
+              MO Center= -2.1D-15,  1.3D-13,  6.1D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    69      1.276562  2 O  d -2              28      0.999953  1 C  d -2       
+    74     -0.901250  2 O  d -2             103     -0.734633  3 H  px         
+   126      0.734633  4 H  px                41     -0.456174  1 C  f -2       
+    87      0.306998  2 O  f -2             100     -0.164370  3 H  px         
+   123      0.164370  4 H  px               114     -0.157505  3 H  d  1       
+
+ Vector   80  Occ=0.000000D+00  E= 2.323947D+00  Symmetry=b1
+              MO Center=  3.3D-18,  7.9D-15,  6.8D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      1.115809  1 C  f  1               9      1.100730  1 C  px         
+    26      0.982435  1 C  d  1              12      0.967828  1 C  px         
+    46      0.958787  1 C  f  3              90      0.939183  2 O  f  1       
+   100     -0.937670  3 H  px               123     -0.937670  4 H  px         
+    72      0.871854  2 O  d  1              77     -0.763047  2 O  d  1       
+
+ Vector   81  Occ=0.000000D+00  E= 2.317143D+00  Symmetry=a1
+              MO Center=  6.0D-17,  1.9D-13,  9.6D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      6.711157  2 O  s                 14     -4.790157  1 C  pz         
+     4     -4.682619  1 C  s                 51      4.576094  2 O  s          
+    25     -2.399172  1 C  d  0               5     -1.807295  1 C  s          
+    30     -1.534114  1 C  d  0              76     -1.497750  2 O  d  0       
+    95     -1.413014  3 H  s                118     -1.413014  4 H  s          
+
+ Vector   82  Occ=0.000000D+00  E= 2.373681D+00  Symmetry=b2
+              MO Center= -2.7D-17, -3.5D-13,  5.4D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    94      4.610249  3 H  s                117     -4.610249  4 H  s          
+    95      4.291823  3 H  s                118     -4.291823  4 H  s          
+    10     -4.186654  1 C  py                24      2.814707  1 C  d -1       
+    29      2.705394  1 C  d -1              59     -2.426966  2 O  py         
+    13     -2.225612  1 C  py                42      2.230789  1 C  f -1       
+
+ Vector   83  Occ=0.000000D+00  E= 2.426882D+00  Symmetry=a1
+              MO Center= -1.7D-17,  5.9D-15,  2.0D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      7.571616  1 C  s                 95     -2.593117  3 H  s          
+   118     -2.593117  4 H  s                 94     -2.123526  3 H  s          
+   117     -2.123526  4 H  s                 25      1.825208  1 C  d  0       
+    50     -1.447596  2 O  s                 43      1.290317  1 C  f  0       
+    14     -1.188802  1 C  pz                32     -1.116653  1 C  d  2       
+
+ Vector   84  Occ=0.000000D+00  E= 2.557859D+00  Symmetry=b1
+              MO Center=  3.2D-18, -1.8D-14,  3.8D-02, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    58      3.504919  2 O  px                26      3.339727  1 C  d  1       
+    77      1.670490  2 O  d  1              90     -1.304632  2 O  f  1       
+   100     -1.267285  3 H  px               123     -1.267285  4 H  px         
+    72      1.087406  2 O  d  1              46      0.866270  1 C  f  3       
+    31      0.741328  1 C  d  1             103     -0.737591  3 H  px         
+
+ Vector   85  Occ=0.000000D+00  E= 2.605368D+00  Symmetry=a2
+              MO Center=  8.6D-17, -1.2D-14,  4.8D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    41      1.944912  1 C  f -2              87      1.679422  2 O  f -2       
+    74     -1.458032  2 O  d -2              23      1.385462  1 C  d -2       
+    28      0.876862  1 C  d -2             103     -0.656064  3 H  px         
+   126      0.656064  4 H  px               114      0.616090  3 H  d  1       
+   137     -0.616090  4 H  d  1              69     -0.422278  2 O  d -2       
+
+ Vector   86  Occ=0.000000D+00  E= 2.646866D+00  Symmetry=a1
+              MO Center= -3.5D-17,  2.0D-13, -1.7D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50     -5.105382  2 O  s                 11      5.060124  1 C  pz         
+    14      4.682669  1 C  pz                60      4.225483  2 O  pz         
+    51     -4.096141  2 O  s                 94      3.492871  3 H  s          
+   117      3.492871  4 H  s                 95      1.619076  3 H  s          
+   101     -1.624937  3 H  py               118      1.619076  4 H  s          
+
+ Vector   87  Occ=0.000000D+00  E= 2.736860D+00  Symmetry=b2
+              MO Center=  1.8D-16, -2.2D-13,  1.4D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      5.738587  1 C  d -1              94      5.532216  3 H  s          
+   117     -5.532216  4 H  s                 59     -5.077455  2 O  py         
+    95      3.595308  3 H  s                118     -3.595308  4 H  s          
+    29      2.949204  1 C  d -1              75      2.457816  2 O  d -1       
+   101     -1.855216  3 H  py               124     -1.855216  4 H  py         
+
+ Vector   88  Occ=0.000000D+00  E= 2.729947D+00  Symmetry=a1
+              MO Center=  4.5D-17,  5.1D-14,  3.5D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      8.288235  2 O  s                 11     -6.614600  1 C  pz         
+    60     -6.348398  2 O  pz                51      4.646247  2 O  s          
+    94     -4.264625  3 H  s                117     -4.264625  4 H  s          
+    27     -3.133864  1 C  d  2              14     -2.949469  1 C  pz         
+    25     -2.915584  1 C  d  0              76      2.273509  2 O  d  0       
+
+ Vector   89  Occ=0.000000D+00  E= 2.897178D+00  Symmetry=b2
+              MO Center= -2.8D-16,  1.9D-13, -4.7D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      4.228874  1 C  py                95     -4.005971  3 H  s          
+   118      4.005971  4 H  s                 59     -3.323669  2 O  py         
+    24      2.859080  1 C  d -1              10      2.683735  1 C  py         
+    75      1.424101  2 O  d -1             105     -1.279555  3 H  pz         
+   128      1.279555  4 H  pz               104      1.216741  3 H  py         
+
+ Vector   90  Occ=0.000000D+00  E= 2.936117D+00  Symmetry=b1
+              MO Center= -2.0D-18,  1.8D-14, -2.6D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    58      4.724450  2 O  px                 9     -4.102026  1 C  px         
+    12     -3.581546  1 C  px                26      2.462660  1 C  d  1       
+    77      2.285001  2 O  d  1               6      1.124188  1 C  px         
+    44      1.013605  1 C  f  1              90     -0.990105  2 O  f  1       
+    72      0.952708  2 O  d  1              31      0.826714  1 C  d  1       
+
+ Vector   91  Occ=0.000000D+00  E= 2.995012D+00  Symmetry=a1
+              MO Center=  2.0D-17,  9.8D-14, -7.3D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      5.423823  1 C  s                 60      3.303517  2 O  pz         
+    95     -2.745198  3 H  s                118     -2.745198  4 H  s          
+    50     -2.473213  2 O  s                 11      2.214849  1 C  pz         
+    43     -1.569868  1 C  f  0              30     -1.507208  1 C  d  0       
+     5      1.419526  1 C  s                  2      1.369062  1 C  s          
+
+ Vector   92  Occ=0.000000D+00  E= 3.045490D+00  Symmetry=a2
+              MO Center=  8.2D-16, -3.1D-14, -7.2D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      1.212924  1 C  d -2              18     -0.917265  1 C  d -2       
+    28     -0.395540  1 C  d -2              41     -0.349118  1 C  f -2       
+    97     -0.277713  3 H  px               120      0.277713  4 H  px         
+   100     -0.251272  3 H  px               123      0.251272  4 H  px         
+   106      0.230121  3 H  d -2             129      0.230121  4 H  d -2       
+
+ Vector   93  Occ=0.000000D+00  E= 3.264611D+00  Symmetry=b1
+              MO Center=  9.6D-18,  3.5D-14, -6.4D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.725778  1 C  f  3              12      0.710288  1 C  px         
+     9      0.601081  1 C  px               100     -0.575886  3 H  px         
+   123     -0.575886  4 H  px                21      0.482255  1 C  d  1       
+    37     -0.458766  1 C  f  1              90     -0.428166  2 O  f  1       
+   111      0.411960  3 H  d -2             134     -0.411960  4 H  d -2       
+
+ Vector   94  Occ=0.000000D+00  E= 3.293159D+00  Symmetry=a1
+              MO Center=  2.1D-17, -5.0D-14, -4.7D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      3.383567  1 C  s                 11     -2.484286  1 C  pz         
+    94     -2.117902  3 H  s                117     -2.117902  4 H  s          
+    14     -2.020434  1 C  pz                95     -1.594045  3 H  s          
+   118     -1.594045  4 H  s                 50      1.580299  2 O  s          
+    60     -1.443933  2 O  pz                51      1.195688  2 O  s          
+
+ Vector   95  Occ=0.000000D+00  E= 3.389513D+00  Symmetry=b1
+              MO Center= -2.0D-17, -1.3D-13, -7.5D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      1.709561  1 C  d  1              58      0.719720  2 O  px         
+    37      0.711574  1 C  f  1              39      0.703839  1 C  f  3       
+   100     -0.548658  3 H  px               123     -0.548658  4 H  px         
+    21     -0.526730  1 C  d  1              44     -0.511617  1 C  f  1       
+    77      0.475404  2 O  d  1             111      0.438632  3 H  d -2       
+
+ Vector   96  Occ=0.000000D+00  E= 3.409672D+00  Symmetry=b2
+              MO Center=  6.6D-16,  9.8D-14, -6.3D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      6.501323  1 C  py                95     -6.456205  3 H  s          
+   118      6.456205  4 H  s                 94     -4.195425  3 H  s          
+   117      4.195425  4 H  s                 10      3.192455  1 C  py         
+    24     -3.077097  1 C  d -1              29     -1.771970  1 C  d -1       
+   102     -1.298160  3 H  pz               125      1.298160  4 H  pz         
+
+ Vector   97  Occ=0.000000D+00  E= 3.475517D+00  Symmetry=a2
+              MO Center=  2.6D-16,  1.1D-13, -6.3D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      1.397374  1 C  d -2              34     -0.994196  1 C  f -2       
+   100     -0.949449  3 H  px               123      0.949449  4 H  px         
+   111      0.571581  3 H  d -2             134      0.571581  4 H  d -2       
+    18     -0.487150  1 C  d -2             109      0.382901  3 H  d  1       
+   132     -0.382901  4 H  d  1             103     -0.278936  3 H  px         
+
+ Vector   98  Occ=0.000000D+00  E= 3.516989D+00  Symmetry=a1
+              MO Center= -3.9D-18, -6.8D-13, -7.0D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     17.884090  1 C  s                 95     -5.876840  3 H  s          
+   118     -5.876840  4 H  s                 94     -4.498626  3 H  s          
+   117     -4.498626  4 H  s                 14     -3.977505  1 C  pz         
+    27     -3.218272  1 C  d  2              50     -3.066645  2 O  s          
+    60      2.691540  2 O  pz                 5      2.120456  1 C  s          
+
+ Vector   99  Occ=0.000000D+00  E= 3.553316D+00  Symmetry=b2
+              MO Center= -5.1D-16,  5.6D-13, -6.6D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95    -16.091540  3 H  s                118     16.091540  4 H  s          
+    13     15.993804  1 C  py                94     -7.675582  3 H  s          
+   117      7.675582  4 H  s                 10      7.295144  1 C  py         
+    59     -3.785035  2 O  py               104      3.506048  3 H  py         
+   127      3.506048  4 H  py               101      2.850012  3 H  py         
+
+ Vector  100  Occ=0.000000D+00  E= 3.746181D+00  Symmetry=a1
+              MO Center= -1.6D-17, -6.3D-13, -7.9D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      6.642839  1 C  s                 94     -2.845151  3 H  s          
+   117     -2.845151  4 H  s                 50     -1.723866  2 O  s          
+    27     -1.713905  1 C  d  2               3     -1.057500  1 C  s          
+    43      0.932814  1 C  f  0              45      0.893187  1 C  f  2       
+     2     -0.763045  1 C  s                 95     -0.755717  3 H  s          
+
+ Vector  101  Occ=0.000000D+00  E= 3.784441D+00  Symmetry=b2
+              MO Center= -9.2D-16,  7.6D-13, -5.3D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      7.025489  1 C  py                95     -4.403905  3 H  s          
+   118      4.403905  4 H  s                 59     -3.904813  2 O  py         
+    10     -3.690808  1 C  py                94      2.527824  3 H  s          
+   117     -2.527824  4 H  s                 24      2.251818  1 C  d -1       
+   101     -2.104519  3 H  py               124     -2.104519  4 H  py         
+
+ Vector  102  Occ=0.000000D+00  E= 3.862028D+00  Symmetry=b1
+              MO Center=  2.7D-18, -9.2D-15,  4.6D-02, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.570632  1 C  px                21     -0.919387  1 C  d  1       
+    44      0.900984  1 C  f  1              55      0.862247  2 O  px         
+    90      0.793726  2 O  f  1              37     -0.739060  1 C  f  1       
+    72     -0.719536  2 O  d  1              52     -0.714169  2 O  px         
+    58     -0.653857  2 O  px               100     -0.465815  3 H  px         
+
+ Vector  103  Occ=0.000000D+00  E= 3.961655D+00  Symmetry=b2
+              MO Center=  2.7D-16, -1.3D-13, -6.8D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      7.841530  1 C  py                94     -7.156182  3 H  s          
+   117      7.156182  4 H  s                 95     -5.874368  3 H  s          
+   118      5.874368  4 H  s                 13      4.559433  1 C  py         
+    24     -4.130556  1 C  d -1             101      3.161489  3 H  py         
+   124      3.161489  4 H  py               104      1.827190  3 H  py         
+
+ Vector  104  Occ=0.000000D+00  E= 3.989236D+00  Symmetry=a1
+              MO Center=  3.2D-17, -8.9D-14, -5.4D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      6.722411  1 C  s                 11     -4.139560  1 C  pz         
+    94     -3.349707  3 H  s                117     -3.349707  4 H  s          
+    95     -1.944386  3 H  s                118     -1.944386  4 H  s          
+    60     -1.801149  2 O  pz                30      1.574355  1 C  d  0       
+    14     -1.515740  1 C  pz               101      1.425915  3 H  py         
+
+ Vector  105  Occ=0.000000D+00  E= 4.013114D+00  Symmetry=a2
+              MO Center=  2.0D-16, -7.9D-14, -8.0D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   100      0.950512  3 H  px               123     -0.950512  4 H  px         
+    23     -0.793758  1 C  d -2              34      0.704699  1 C  f -2       
+   109      0.580829  3 H  d  1             132     -0.580829  4 H  d  1       
+   103      0.564198  3 H  px               126     -0.564198  4 H  px         
+    87      0.517167  2 O  f -2              28     -0.487466  1 C  d -2       
+
+ Vector  106  Occ=0.000000D+00  E= 4.037205D+00  Symmetry=b2
+              MO Center= -4.8D-17,  1.6D-13, -6.2D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      5.257204  1 C  py                94     -3.737023  3 H  s          
+   117      3.737023  4 H  s                 24     -2.282581  1 C  d -1       
+   101      2.289166  3 H  py               124      2.289166  4 H  py         
+   102     -1.578677  3 H  pz               125      1.578677  4 H  pz         
+    42     -1.055411  1 C  f -1              13     -0.924842  1 C  py         
+
+ Vector  107  Occ=0.000000D+00  E= 4.071866D+00  Symmetry=a1
+              MO Center= -8.3D-18, -1.1D-13, -1.3D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      4.664974  1 C  pz                50     -4.209480  2 O  s          
+    25      3.295325  1 C  d  0              51     -3.176872  2 O  s          
+    30      2.759302  1 C  d  0              60     -2.720829  2 O  pz         
+    95      2.653595  3 H  s                118      2.653595  4 H  s          
+     4      2.161030  1 C  s                 76      1.855857  2 O  d  0       
+
+ Vector  108  Occ=0.000000D+00  E= 4.207574D+00  Symmetry=b1
+              MO Center= -4.6D-19,  1.1D-13, -8.2D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.815054  1 C  px                31      0.772057  1 C  d  1       
+    26      0.699106  1 C  d  1              37      0.622172  1 C  f  1       
+   100     -0.593399  3 H  px               109      0.591138  3 H  d  1       
+   123     -0.593399  4 H  px               132      0.591138  4 H  d  1       
+    58      0.572775  2 O  px               103     -0.555381  3 H  px         
+
+ Vector  109  Occ=0.000000D+00  E= 4.411234D+00  Symmetry=a1
+              MO Center=  4.9D-18, -4.7D-14, -6.5D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      3.506795  1 C  pz                50     -3.067422  2 O  s          
+    51     -1.997012  2 O  s                 11      1.823480  1 C  pz         
+    57      1.272127  2 O  pz                95      1.265948  3 H  s          
+   118      1.265948  4 H  s                 30      1.129129  1 C  d  0       
+    25      0.986494  1 C  d  0              76      0.935164  2 O  d  0       
+
+ Vector  110  Occ=0.000000D+00  E= 4.504403D+00  Symmetry=b1
+              MO Center=  1.1D-16,  1.9D-12, -1.0D+00, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   100      2.038416  3 H  px               123      2.038416  4 H  px         
+     9     -1.820904  1 C  px                12     -1.761010  1 C  px         
+    26     -1.154742  1 C  d  1              46     -1.063091  1 C  f  3       
+    97     -0.920970  3 H  px               120     -0.920970  4 H  px         
+   103      0.606420  3 H  px               126      0.606420  4 H  px         
+
+ Vector  111  Occ=0.000000D+00  E= 4.547646D+00  Symmetry=a2
+              MO Center= -5.1D-17, -1.8D-12, -1.1D+00, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   100      2.532158  3 H  px               123     -2.532158  4 H  px         
+    23     -2.283090  1 C  d -2              41      1.199393  1 C  f -2       
+    97     -0.885195  3 H  px               120      0.885195  4 H  px         
+   111     -0.663024  3 H  d -2             134     -0.663024  4 H  d -2       
+   106     -0.492251  3 H  d -2             129     -0.492251  4 H  d -2       
+
+ Vector  112  Occ=0.000000D+00  E= 4.609325D+00  Symmetry=a1
+              MO Center= -3.7D-18, -9.7D-15, -8.6D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50     -4.505271  2 O  s                  4      4.194176  1 C  s          
+    25      3.873172  1 C  d  0              11      2.295633  1 C  pz         
+    51     -2.250075  2 O  s                102      2.225099  3 H  pz         
+   125      2.225099  4 H  pz                27      1.726598  1 C  d  2       
+     5      1.710065  1 C  s                 60      1.699204  2 O  pz         
+
+ Vector  113  Occ=0.000000D+00  E= 4.856468D+00  Symmetry=b1
+              MO Center= -4.2D-19,  2.4D-14, -3.6D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      2.596482  1 C  px                55     -1.394616  2 O  px         
+    58     -1.332480  2 O  px                26     -1.199950  1 C  d  1       
+    72     -1.103326  2 O  d  1              37     -1.000078  1 C  f  1       
+    77     -0.899297  2 O  d  1              90      0.821720  2 O  f  1       
+    52      0.705817  2 O  px                39      0.698470  1 C  f  3       
+
+ Vector  114  Occ=0.000000D+00  E= 4.806990D+00  Symmetry=b2
+              MO Center= -5.2D-20,  3.2D-14, -9.4D-02, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      3.670709  1 C  py                95     -3.049280  3 H  s          
+   118      3.049280  4 H  s                 13      2.921733  1 C  py         
+    94     -2.208182  3 H  s                117      2.208182  4 H  s          
+    59     -2.114527  2 O  py                42      1.752746  1 C  f -1       
+    56     -1.667884  2 O  py               101      1.655414  3 H  py         
+
+ Vector  115  Occ=0.000000D+00  E= 4.954851D+00  Symmetry=b2
+              MO Center= -6.4D-17,  7.9D-13, -1.1D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   102      3.964248  3 H  pz               125     -3.964248  4 H  pz         
+    42      3.506979  1 C  f -1              10     -2.682061  1 C  py         
+    24     -1.903111  1 C  d -1              59     -1.755496  2 O  py         
+    13      1.680535  1 C  py               101      1.413513  3 H  py         
+   124      1.413513  4 H  py                95     -1.352542  3 H  s          
+
+ Vector  116  Occ=0.000000D+00  E= 4.965132D+00  Symmetry=b1
+              MO Center=  1.5D-19,  2.9D-14, -3.8D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      1.906791  1 C  d  1              58      1.370745  2 O  px         
+    55      1.262599  2 O  px                72      0.949461  2 O  d  1       
+   100     -0.848768  3 H  px               123     -0.848768  4 H  px         
+    77      0.810409  2 O  d  1              39      0.805552  1 C  f  3       
+    90     -0.714954  2 O  f  1              37      0.679151  1 C  f  1       
+
+ Vector  117  Occ=0.000000D+00  E= 5.100636D+00  Symmetry=a2
+              MO Center=  3.5D-18, -9.8D-14, -8.6D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.111402  1 C  f -2             106     -0.829972  3 H  d -2       
+   129     -0.829972  4 H  d -2              18     -0.749263  1 C  d -2       
+    97      0.512846  3 H  px               120     -0.512846  4 H  px         
+   103     -0.420328  3 H  px               126      0.420328  4 H  px         
+    28      0.362827  1 C  d -2              87      0.360597  2 O  f -2       
+
+ Vector  118  Occ=0.000000D+00  E= 5.135488D+00  Symmetry=a1
+              MO Center= -1.6D-18, -5.2D-13, -9.5D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      2.329771  1 C  d  0             102      1.938164  3 H  pz         
+   125      1.938164  4 H  pz                27      1.794169  1 C  d  2       
+    50     -1.153407  2 O  s                 14     -1.052238  1 C  pz         
+     4     -1.032636  1 C  s                 11     -0.888679  1 C  pz         
+   101      0.737079  3 H  py               124     -0.737079  4 H  py         
+
+ Vector  119  Occ=0.000000D+00  E= 5.175202D+00  Symmetry=b2
+              MO Center=  9.7D-18, -2.6D-14, -9.4D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95      2.532803  3 H  s                118     -2.532803  4 H  s          
+   101     -2.314880  3 H  py               124     -2.314880  4 H  py         
+    94      1.499294  3 H  s                117     -1.499294  4 H  s          
+    13     -1.432501  1 C  py                42     -1.417459  1 C  f -1       
+    59      1.064303  2 O  py                10     -0.924399  1 C  py         
+
+ Vector  120  Occ=0.000000D+00  E= 5.219514D+00  Symmetry=a1
+              MO Center=  2.0D-18, -2.4D-13, -6.1D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      3.897285  1 C  s                 11     -2.234813  1 C  pz         
+    95     -2.061643  3 H  s                118     -2.061643  4 H  s          
+    50      1.940337  2 O  s                 14     -1.451298  1 C  pz         
+    57     -1.371314  2 O  pz                94     -0.938272  3 H  s          
+   117     -0.938272  4 H  s                  3     -0.933430  1 C  s          
+
+ Vector  121  Occ=0.000000D+00  E= 5.723023D+00  Symmetry=a1
+              MO Center= -1.0D-18, -2.0D-14, -6.4D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      6.510718  2 O  s                 11     -5.189947  1 C  pz         
+    51      2.984503  2 O  s                 60     -2.825368  2 O  pz         
+    94     -2.774100  3 H  s                117     -2.774100  4 H  s          
+    95     -2.733490  3 H  s                118     -2.733490  4 H  s          
+    14     -2.552326  1 C  pz               101      2.264644  3 H  py         
+
+ Vector  122  Occ=0.000000D+00  E= 5.927000D+00  Symmetry=b2
+              MO Center= -6.4D-18,  6.1D-13, -2.6D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    94      6.103789  3 H  s                117     -6.103789  4 H  s          
+    10     -4.946246  1 C  py                24      4.165092  1 C  d -1       
+    59     -3.690703  2 O  py               102      2.785493  3 H  pz         
+   125     -2.785493  4 H  pz                95      2.212539  3 H  s          
+   118     -2.212539  4 H  s                101     -2.054551  3 H  py         
+
+ Vector  123  Occ=0.000000D+00  E= 6.028823D+00  Symmetry=a1
+              MO Center= -4.6D-18, -6.6D-13,  8.3D-02, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      9.264242  2 O  s                 11     -8.154436  1 C  pz         
+    94     -5.174477  3 H  s                117     -5.174477  4 H  s          
+    60     -5.061170  2 O  pz                51      4.727527  2 O  s          
+    14     -4.258797  1 C  pz                57     -2.751833  2 O  pz         
+    95     -2.432314  3 H  s                118     -2.432314  4 H  s          
+
+ Vector  124  Occ=0.000000D+00  E= 6.297564D+00  Symmetry=b2
+              MO Center=  9.2D-17, -1.1D-14,  3.1D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95     -5.871667  3 H  s                118      5.871667  4 H  s          
+    10      5.607249  1 C  py                13      5.412281  1 C  py         
+    94     -5.356284  3 H  s                117      5.356284  4 H  s          
+   101      2.039434  3 H  py               124      2.039434  4 H  py         
+    24     -1.951126  1 C  d -1             104      1.367962  3 H  py         
+
+ Vector  125  Occ=0.000000D+00  E= 6.315079D+00  Symmetry=b1
+              MO Center=  1.2D-18, -1.6D-15,  6.7D-01, r^2= 5.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    85      1.216897  2 O  f  3              92     -0.675838  2 O  f  3       
+    46      0.421730  1 C  f  3             100     -0.355949  3 H  px         
+   123     -0.355949  4 H  px                26      0.256990  1 C  d  1       
+    12      0.236977  1 C  px                 9      0.197944  1 C  px         
+    58      0.125156  2 O  px                44      0.114575  1 C  f  1       
+
+ Vector  126  Occ=0.000000D+00  E= 6.384234D+00  Symmetry=b2
+              MO Center=  7.2D-18,  5.7D-14, -5.1D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10     10.265897  1 C  py                94     -9.391045  3 H  s          
+   117      9.391045  4 H  s                 95     -8.358773  3 H  s          
+   118      8.358773  4 H  s                 13      7.603629  1 C  py         
+   101      4.176605  3 H  py               124      4.176605  4 H  py         
+    24     -3.349541  1 C  d -1             102     -2.093113  3 H  pz         
+
+ Vector  127  Occ=0.000000D+00  E= 6.655502D+00  Symmetry=a2
+              MO Center= -5.1D-17,  3.5D-17,  6.7D-01, r^2= 7.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    80      1.272819  2 O  f -2              87     -0.942894  2 O  f -2       
+    41     -0.850819  1 C  f -2              74      0.737281  2 O  d -2       
+    23     -0.475575  1 C  d -2              28     -0.388021  1 C  d -2       
+    34      0.329507  1 C  f -2             103      0.230715  3 H  px         
+   126     -0.230715  4 H  px               100     -0.221539  3 H  px         
+
+ Vector  128  Occ=0.000000D+00  E= 6.689626D+00  Symmetry=a1
+              MO Center= -9.9D-18,  5.6D-15,  5.3D-01, r^2= 8.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.585895  2 O  s                 84      1.233323  2 O  f  2       
+     4     -1.167914  1 C  s                 11     -1.082057  1 C  pz         
+    51      0.930777  2 O  s                 27     -0.873089  1 C  d  2       
+    91     -0.864784  2 O  f  2              60     -0.685404  2 O  pz         
+    78      0.575469  2 O  d  2              45     -0.533347  1 C  f  2       
+
+ Vector  129  Occ=0.000000D+00  E= 6.866538D+00  Symmetry=b1
+              MO Center= -2.0D-17, -5.5D-14,  5.5D-01, r^2= 7.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    83      1.304816  2 O  f  1              58      1.161849  2 O  px         
+    77      0.737218  2 O  d  1              90     -0.721246  2 O  f  1       
+    26      0.653433  1 C  d  1              37     -0.532142  1 C  f  1       
+    12     -0.517954  1 C  px                21     -0.421078  1 C  d  1       
+    55     -0.365971  2 O  px                44      0.323430  1 C  f  1       
+
+ Vector  130  Occ=0.000000D+00  E= 6.871939D+00  Symmetry=a2
+              MO Center= -2.5D-17,  5.6D-14,  6.2D-01, r^2= 4.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      1.219819  2 O  d -2              69     -0.992479  2 O  d -2       
+    41      0.443878  1 C  f -2              28     -0.366691  1 C  d -2       
+   103      0.307085  3 H  px               126     -0.307085  4 H  px         
+    87      0.286284  2 O  f -2             100      0.219223  3 H  px         
+   123     -0.219223  4 H  px                74      0.193137  2 O  d -2       
+
+ Vector  131  Occ=0.000000D+00  E= 6.904422D+00  Symmetry=a1
+              MO Center=  1.5D-17, -1.6D-14,  6.2D-01, r^2= 6.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      2.913432  2 O  s                 11     -1.786978  1 C  pz         
+    60     -1.713209  2 O  pz                51      1.480937  2 O  s          
+    68     -1.123195  2 O  d  2               4     -1.072455  1 C  s          
+    25     -1.046938  1 C  d  0               5     -1.019874  1 C  s          
+    94     -0.974487  3 H  s                117     -0.974487  4 H  s          
+
+ Vector  132  Occ=0.000000D+00  E= 7.152938D+00  Symmetry=a1
+              MO Center=  1.1D-18,  6.8D-15,  5.3D-01, r^2= 8.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      3.704724  1 C  s                 50      3.397313  2 O  s          
+    14     -3.166614  1 C  pz                11     -2.931688  1 C  pz         
+    95     -2.469050  3 H  s                118     -2.469050  4 H  s          
+    94     -2.207302  3 H  s                117     -2.207302  4 H  s          
+    51      2.096196  2 O  s                 57     -1.702076  2 O  pz         
+
+ Vector  133  Occ=0.000000D+00  E= 7.273232D+00  Symmetry=b1
+              MO Center=  1.5D-18, -5.4D-17,  6.6D-01, r^2= 5.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    58      2.007847  2 O  px                72      1.718093  2 O  d  1       
+    26      1.643689  1 C  d  1               9     -1.378766  1 C  px         
+    67     -1.275710  2 O  d  1              55      0.658838  2 O  px         
+    12     -0.593426  1 C  px                77      0.591560  2 O  d  1       
+    90     -0.555315  2 O  f  1              44      0.501953  1 C  f  1       
+
+ Vector  134  Occ=0.000000D+00  E= 7.426093D+00  Symmetry=b2
+              MO Center= -5.3D-19,  1.2D-14,  5.6D-01, r^2= 9.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      2.972992  1 C  py                59     -2.876210  2 O  py         
+    10      2.286499  1 C  py                95     -2.220659  3 H  s          
+   118      2.220659  4 H  s                 70      2.190014  2 O  d -1       
+    24      1.581233  1 C  d -1              56     -1.479626  2 O  py         
+    35      1.460823  1 C  f -1              42      1.279537  1 C  f -1       
+
+ Vector  135  Occ=0.000000D+00  E= 7.461839D+00  Symmetry=a1
+              MO Center= -5.8D-18,  3.4D-14,  6.2D-01, r^2= 6.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      3.071352  2 O  s                 60     -2.735869  2 O  pz         
+    11     -2.585231  1 C  pz                71      1.655912  2 O  d  0       
+    51      1.267703  2 O  s                 66     -1.225623  2 O  d  0       
+    94     -1.160768  3 H  s                117     -1.160768  4 H  s          
+    14     -1.142415  1 C  pz                 4     -1.109603  1 C  s          
+
+ Vector  136  Occ=0.000000D+00  E= 7.475270D+00  Symmetry=b2
+              MO Center= -5.5D-19, -4.6D-14,  3.2D-01, r^2= 9.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      3.653509  1 C  py                95     -2.867142  3 H  s          
+   118      2.867142  4 H  s                 59     -2.349899  2 O  py         
+    24      1.878571  1 C  d -1              10      1.322495  1 C  py         
+    75      1.105184  2 O  d -1              35     -1.097421  1 C  f -1       
+    65     -0.933371  2 O  d -1              81      0.898832  2 O  f -1       
+
+ Vector  137  Occ=0.000000D+00  E= 1.466592D+01  Symmetry=a1
+              MO Center= -1.4D-20, -6.3D-15,  3.9D-01, r^2= 9.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      8.542399  1 C  s                 48     -7.174728  2 O  s          
+    47     -4.509569  2 O  s                 25      3.813996  1 C  d  0       
+    57      3.101203  2 O  pz                49      2.497578  2 O  s          
+    94     -2.449888  3 H  s                117     -2.449888  4 H  s          
+     3     -1.926092  1 C  s                 95     -1.891186  3 H  s          
+
+ Vector  138  Occ=0.000000D+00  E= 1.627852D+01  Symmetry=a1
+              MO Center= -2.4D-20, -1.1D-13, -5.6D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     15.865460  1 C  s                  2     14.802898  1 C  s          
+     1      8.040329  1 C  s                 94     -6.313453  3 H  s          
+   117     -6.313453  4 H  s                 95     -6.183131  3 H  s          
+   118     -6.183131  4 H  s                 60      5.397434  2 O  pz         
+    50     -5.219472  2 O  s                101      3.128046  3 H  py         
+
+
+                     DFT Final Beta Molecular Orbital Analysis
+                     -----------------------------------------
+
+ Vector    1  Occ=1.000000D+00  E=-2.083895D+01  Symmetry=a1
+              MO Center=  1.2D-30, -4.6D-18,  6.8D-01, r^2= 1.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.976205  2 O  s                 49      0.041788  2 O  s          
+
+ Vector    2  Occ=1.000000D+00  E=-1.151134D+01  Symmetry=a1
+              MO Center= -2.5D-18, -5.9D-17, -5.3D-01, r^2= 2.7D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.978793  1 C  s                  3      0.042525  1 C  s          
+
+ Vector    3  Occ=1.000000D+00  E=-1.571386D+00  Symmetry=a1
+              MO Center= -2.5D-17, -7.9D-17,  3.0D-01, r^2= 4.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.452289  2 O  s                  2      0.270571  1 C  s          
+    50      0.233386  2 O  s                  4      0.120001  1 C  s          
+    49      0.117552  2 O  s                 57     -0.116494  2 O  pz         
+     8      0.105620  1 C  pz                54     -0.089389  2 O  pz         
+    11      0.080817  1 C  pz                 3      0.056404  1 C  s          
+
+ Vector    4  Occ=1.000000D+00  E=-1.018280D+00  Symmetry=a1
+              MO Center= -3.8D-17,  3.6D-16, -3.3D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.415048  1 C  s                 48     -0.270124  2 O  s          
+     4      0.258601  1 C  s                 50     -0.248443  2 O  s          
+    57     -0.145463  2 O  pz                54     -0.121622  2 O  pz         
+    11     -0.100382  1 C  pz                 3      0.095138  1 C  s          
+    94      0.092871  3 H  s                117      0.092871  4 H  s          
+
+ Vector    5  Occ=1.000000D+00  E=-7.936757D-01  Symmetry=b2
+              MO Center=  4.1D-31,  9.3D-16, -6.2D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.385746  1 C  py                 7      0.271633  1 C  py         
+    13      0.222915  1 C  py                95     -0.129848  3 H  s          
+   118      0.129848  4 H  s                 93      0.122960  3 H  s          
+   116     -0.122960  4 H  s                 94      0.116351  3 H  s          
+   117     -0.116351  4 H  s                 56      0.100154  2 O  py         
+
+ Vector    6  Occ=1.000000D+00  E=-8.424922D-01  Symmetry=a1
+              MO Center= -2.1D-15, -2.0D-16,  2.1D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    57      0.347064  2 O  pz                54      0.283567  2 O  pz         
+    11     -0.252627  1 C  pz                50      0.227306  2 O  s          
+     8     -0.215360  1 C  pz                60      0.169369  2 O  pz         
+    48      0.162391  2 O  s                  4      0.150290  1 C  s          
+    14     -0.081609  1 C  pz                94      0.080281  3 H  s          
+
+ Vector    7  Occ=1.000000D+00  E=-7.407736D-01  Symmetry=b1
+              MO Center=  2.4D-15,  1.4D-16,  3.1D-01, r^2= 8.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    55      0.377247  2 O  px                52      0.291656  2 O  px         
+     9      0.244274  1 C  px                58      0.243221  2 O  px         
+     6      0.178858  1 C  px                12      0.081702  1 C  px         
+    26     -0.042330  1 C  d  1              72      0.033149  2 O  d  1       
+
+ Vector    8  Occ=1.000000D+00  E=-7.234930D-02  Symmetry=b1
+              MO Center= -2.1D-17, -5.4D-18, -6.0D-01, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      1.326996  1 C  px                61     -0.184952  2 O  px         
+   103     -0.172770  3 H  px               126     -0.172770  4 H  px         
+     9     -0.168509  1 C  px                 6     -0.119978  1 C  px         
+    58      0.079696  2 O  px                12     -0.050695  1 C  px         
+    26      0.032684  1 C  d  1       
+
+ Vector    9  Occ=0.000000D+00  E=-1.187678D-02  Symmetry=a1
+              MO Center=  3.7D-17, -5.3D-16, -1.1D+00, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      1.705200  1 C  s                  5      1.537100  1 C  s          
+    96     -1.076573  3 H  s                119     -1.076573  4 H  s          
+    95     -0.843778  3 H  s                118     -0.843778  4 H  s          
+    14     -0.419410  1 C  pz                17     -0.372525  1 C  pz         
+    94     -0.212322  3 H  s                117     -0.212322  4 H  s          
+
+ Vector   10  Occ=0.000000D+00  E= 2.566894D-02  Symmetry=b2
+              MO Center=  1.1D-30,  2.8D-15, -1.5D+00, r^2= 1.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    96      3.913483  3 H  s                119     -3.913483  4 H  s          
+    16     -1.576693  1 C  py                95      1.067462  3 H  s          
+   118     -1.067462  4 H  s                 13     -0.920890  1 C  py         
+    62      0.406262  2 O  py               105      0.263288  3 H  pz         
+   128     -0.263288  4 H  pz               104     -0.186010  3 H  py         
+
+ Vector   11  Occ=0.000000D+00  E=-9.334183D-02  Symmetry=b2
+              MO Center= -4.6D-16, -5.0D-16,  2.6D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    59      0.368258  2 O  py                56      0.347667  2 O  py         
+    53      0.269077  2 O  py                62      0.219575  2 O  py         
+    94     -0.137801  3 H  s                117      0.137801  4 H  s          
+    95     -0.099642  3 H  s                118      0.099642  4 H  s          
+    13     -0.095027  1 C  py                93     -0.082154  3 H  s          
+
+ Vector   12  Occ=0.000000D+00  E= 3.831408D-02  Symmetry=a1
+              MO Center= -1.2D-16,  2.2D-15, -4.6D-01, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51      3.164653  2 O  s                  5     -2.145834  1 C  s          
+    17     -1.589482  1 C  pz                14     -1.102876  1 C  pz         
+    50      0.751227  2 O  s                  4     -0.574343  1 C  s          
+    95     -0.560636  3 H  s                118     -0.560636  4 H  s          
+    30     -0.406533  1 C  d  0              63     -0.394108  2 O  pz         
+
+ Vector   13  Occ=0.000000D+00  E=-4.931609D-02  Symmetry=b1
+              MO Center= -1.8D-15, -2.9D-15, -4.0D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.379378  1 C  px                12      0.380855  1 C  px         
+    58     -0.280173  2 O  px                61     -0.275371  2 O  px         
+    55     -0.263561  2 O  px                 6      0.253694  1 C  px         
+    15      0.251036  1 C  px                52     -0.202421  2 O  px         
+   103      0.058755  3 H  px               126      0.058755  4 H  px         
+
+ Vector   14  Occ=0.000000D+00  E= 9.886709D-02  Symmetry=a1
+              MO Center=  8.1D-16, -2.0D-11, -1.6D+00, r^2= 1.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      9.798401  1 C  s                  4      6.255158  1 C  s          
+    95     -3.962474  3 H  s                118     -3.962474  4 H  s          
+    51     -2.705954  2 O  s                 96     -2.435078  3 H  s          
+   119     -2.435078  4 H  s                 14     -1.086788  1 C  pz         
+   104      0.916703  3 H  py               127     -0.916703  4 H  py         
+
+ Vector   15  Occ=0.000000D+00  E= 1.008683D-01  Symmetry=b2
+              MO Center=  2.0D-15,  2.0D-11, -1.1D+00, r^2= 2.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    96      6.635909  3 H  s                119     -6.635909  4 H  s          
+    16     -4.999207  1 C  py                95      4.868525  3 H  s          
+   118     -4.868525  4 H  s                 13     -3.236427  1 C  py         
+    29      0.866800  1 C  d -1             104     -0.751361  3 H  py         
+   127     -0.751361  4 H  py               105      0.509807  3 H  pz         
+
+ Vector   16  Occ=0.000000D+00  E= 1.254330D-01  Symmetry=a1
+              MO Center= -1.5D-17,  4.5D-15,  5.4D-01, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      3.949607  1 C  s                 51     -3.803300  2 O  s          
+    63      2.655365  2 O  pz                14      1.930290  1 C  pz         
+   104     -1.021847  3 H  py               127      1.021847  4 H  py         
+    95      0.942524  3 H  s                118      0.942524  4 H  s          
+    96     -0.754269  3 H  s                119     -0.754269  4 H  s          
+
+ Vector   17  Occ=0.000000D+00  E= 1.667687D-01  Symmetry=b2
+              MO Center=  3.0D-28,  4.4D-13,  2.5D-02, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    96     -3.289483  3 H  s                119      3.289483  4 H  s          
+    62     -3.179099  2 O  py                16      3.128659  1 C  py         
+    29      2.396520  1 C  d -1              95      2.326854  3 H  s          
+   118     -2.326854  4 H  s                105     -0.974566  3 H  pz         
+   128      0.974566  4 H  pz                59     -0.694938  2 O  py         
+
+ Vector   18  Occ=0.000000D+00  E= 1.555440D-01  Symmetry=b1
+              MO Center=  9.7D-16, -1.7D-17,  6.8D-01, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    61      2.731974  2 O  px                15     -1.491320  1 C  px         
+    31      0.809409  1 C  d  1              12     -0.373592  1 C  px         
+   103     -0.365946  3 H  px               126     -0.365946  4 H  px         
+    77      0.330534  2 O  d  1              26      0.196014  1 C  d  1       
+    58      0.196023  2 O  px                55     -0.119669  2 O  px         
+
+ Vector   19  Occ=0.000000D+00  E= 1.533180D-01  Symmetry=a1
+              MO Center= -1.3D-15,  6.2D-15, -4.0D-01, r^2= 7.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      3.019067  1 C  s                 51     -2.059374  2 O  s          
+    63      1.211800  2 O  pz                95      1.076518  3 H  s          
+   118      1.076518  4 H  s                 50     -0.966647  2 O  s          
+     5     -0.854788  1 C  s                104      0.788983  3 H  py         
+   127     -0.788983  4 H  py                30      0.767249  1 C  d  0       
+
+ Vector   20  Occ=0.000000D+00  E= 1.949602D-01  Symmetry=a2
+              MO Center= -2.0D-15,  3.4D-15, -1.0D+00, r^2= 5.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   103      1.208201  3 H  px               126     -1.208201  4 H  px         
+    23     -0.192401  1 C  d -2             111     -0.158426  3 H  d -2       
+   134     -0.158426  4 H  d -2              41      0.112835  1 C  f -2       
+   100      0.112642  3 H  px               123     -0.112642  4 H  px         
+   114     -0.080924  3 H  d  1             137      0.080924  4 H  d  1       
+
+ Vector   21  Occ=0.000000D+00  E= 1.948579D-01  Symmetry=a1
+              MO Center= -3.2D-16, -1.1D-13, -2.7D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51      5.542671  2 O  s                 14     -2.829546  1 C  pz         
+    17     -2.494461  1 C  pz                 5     -1.658567  1 C  s          
+    95     -1.401567  3 H  s                118     -1.401567  4 H  s          
+    30     -1.244586  1 C  d  0              50      1.064399  2 O  s          
+    63      0.755577  2 O  pz                 4     -0.559945  1 C  s          
+
+ Vector   22  Occ=0.000000D+00  E= 2.334283D-01  Symmetry=b2
+              MO Center= -3.8D-16,  7.6D-14, -4.3D-01, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      4.690181  1 C  py                96     -3.386396  3 H  s          
+   119      3.386396  4 H  s                 95      3.224729  3 H  s          
+   118     -3.224729  4 H  s                 62     -3.063304  2 O  py         
+   104     -1.814941  3 H  py               127     -1.814941  4 H  py         
+   105      1.766309  3 H  pz               128     -1.766309  4 H  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 2.612742D-01  Symmetry=b1
+              MO Center=  3.2D-16, -7.3D-16, -1.1D+00, r^2= 9.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      2.950425  1 C  px               103     -2.313262  3 H  px         
+   126     -2.313262  4 H  px                15      1.573359  1 C  px         
+    61     -0.606435  2 O  px                31      0.544776  1 C  d  1       
+     9      0.378541  1 C  px                58     -0.232365  2 O  px         
+   111      0.226113  3 H  d -2             134     -0.226113  4 H  d -2       
+
+ Vector   24  Occ=0.000000D+00  E= 2.900613D-01  Symmetry=b2
+              MO Center=  1.3D-29,  5.1D-14, -8.8D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95     -6.126158  3 H  s                118      6.126158  4 H  s          
+    13      5.747449  1 C  py                16      4.800801  1 C  py         
+    96     -4.371805  3 H  s                119      4.371805  4 H  s          
+   105     -2.099710  3 H  pz               128      2.099710  4 H  pz         
+    29     -0.835661  1 C  d -1              62     -0.760937  2 O  py         
+
+ Vector   25  Occ=0.000000D+00  E= 2.856312D-01  Symmetry=a1
+              MO Center=  3.4D-16, -2.1D-13,  3.3D-02, r^2= 9.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51     11.655700  2 O  s                  5     -5.393273  1 C  s          
+    95     -4.847800  3 H  s                118     -4.847800  4 H  s          
+    63     -3.766808  2 O  pz               105     -3.614509  3 H  pz         
+   128     -3.614509  4 H  pz                30     -3.088705  1 C  d  0       
+    32     -2.821235  1 C  d  2              14     -1.524333  1 C  pz         
+
+ Vector   26  Occ=0.000000D+00  E= 3.096344D-01  Symmetry=a1
+              MO Center= -8.2D-16, -7.5D-13, -8.6D-01, r^2= 9.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5     12.040275  1 C  s                  4      7.945949  1 C  s          
+    51     -7.672355  2 O  s                 95     -4.597849  3 H  s          
+   118     -4.597849  4 H  s                 50     -1.669018  2 O  s          
+    96     -1.606409  3 H  s                119     -1.606409  4 H  s          
+    32     -1.564609  1 C  d  2              14     -1.526893  1 C  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 3.302110D-01  Symmetry=a1
+              MO Center=  2.9D-14,  1.3D-11, -1.2D+00, r^2= 9.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     19.152042  1 C  s                 95    -10.951418  3 H  s          
+   118    -10.951418  4 H  s                  5      5.085430  1 C  s          
+    14     -4.445855  1 C  pz               104      3.644800  3 H  py         
+   127     -3.644800  4 H  py                51      2.676828  2 O  s          
+   105     -2.506616  3 H  pz               128     -2.506616  4 H  pz         
+
+ Vector   28  Occ=0.000000D+00  E= 3.340117D-01  Symmetry=a2
+              MO Center=  1.7D-14, -1.0D-12, -6.8D-01, r^2= 7.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   103     -3.526062  3 H  px               126      3.526062  4 H  px         
+    28      3.424992  1 C  d -2              23      0.298543  1 C  d -2       
+   111      0.257910  3 H  d -2             134      0.257910  4 H  d -2       
+   114      0.207489  3 H  d  1             137     -0.207489  4 H  d  1       
+   100     -0.204717  3 H  px               123      0.204717  4 H  px         
+
+ Vector   29  Occ=0.000000D+00  E= 3.472344D-01  Symmetry=b2
+              MO Center= -2.0D-14, -1.3D-11, -1.1D+00, r^2= 9.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95     24.730255  3 H  s                118    -24.730255  4 H  s          
+    13    -14.773713  1 C  py               104     -7.756910  3 H  py         
+   127     -7.756910  4 H  py                29      3.163378  1 C  d -1       
+   105      2.784025  3 H  pz               128     -2.784025  4 H  pz         
+    94      1.715880  3 H  s                117     -1.715880  4 H  s          
+
+ Vector   30  Occ=0.000000D+00  E= 3.591867D-01  Symmetry=b1
+              MO Center= -1.3D-14,  1.2D-12, -3.1D-01, r^2= 7.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      2.906276  1 C  d  1              61      2.130753  2 O  px         
+    58      1.762378  2 O  px               103     -1.348131  3 H  px         
+   126     -1.348131  4 H  px                77      0.576074  2 O  d  1       
+    26      0.473179  1 C  d  1              15     -0.469355  1 C  px         
+    44      0.266278  1 C  f  1              12     -0.260126  1 C  px         
+
+ Vector   31  Occ=0.000000D+00  E= 4.111130D-01  Symmetry=a1
+              MO Center= -9.6D-17,  7.8D-13, -9.6D-01, r^2= 7.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     10.021011  1 C  s                 95     -5.088272  3 H  s          
+   118     -5.088272  4 H  s                 14      4.787458  1 C  pz         
+   105     -4.753855  3 H  pz               128     -4.753855  4 H  pz         
+    30     -4.508021  1 C  d  0               5      3.579831  1 C  s          
+    32     -3.022789  1 C  d  2              60      2.030490  2 O  pz         
+
+ Vector   32  Occ=0.000000D+00  E= 4.472911D-01  Symmetry=b2
+              MO Center=  2.9D-15, -1.1D-12, -5.2D-01, r^2= 6.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29      5.065538  1 C  d -1              95      3.318283  3 H  s          
+   118     -3.318283  4 H  s                105     -2.708987  3 H  pz         
+   128      2.708987  4 H  pz                59     -1.781245  2 O  py         
+    62     -1.686117  2 O  py                96     -0.810643  3 H  s          
+   119      0.810643  4 H  s                 24      0.688310  1 C  d -1       
+
+ Vector   33  Occ=0.000000D+00  E= 4.807741D-01  Symmetry=b1
+              MO Center= -1.4D-14, -8.6D-14, -7.3D-01, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      6.133704  1 C  px               103     -2.134081  3 H  px         
+   126     -2.134081  4 H  px                58     -1.516232  2 O  px         
+    61     -1.036775  2 O  px                77     -0.985695  2 O  d  1       
+    15      0.513239  1 C  px                31      0.412444  1 C  d  1       
+    26     -0.365850  1 C  d  1              44     -0.335312  1 C  f  1       
+
+ Vector   34  Occ=0.000000D+00  E= 4.785967D-01  Symmetry=a1
+              MO Center=  1.9D-16,  1.8D-13, -6.9D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51      9.464806  2 O  s                 95     -6.313738  3 H  s          
+   118     -6.313738  4 H  s                 14     -5.380298  1 C  pz         
+    30     -5.130252  1 C  d  0              50      4.760905  2 O  s          
+   105     -2.772557  3 H  pz               128     -2.772557  4 H  pz         
+    32     -2.136084  1 C  d  2              94      1.446865  3 H  s          
+
+ Vector   35  Occ=0.000000D+00  E= 5.731535D-01  Symmetry=a1
+              MO Center= -1.9D-16,  2.0D-12,  2.5D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     11.099604  1 C  s                 95     -4.949302  3 H  s          
+   118     -4.949302  4 H  s                 30     -3.952581  1 C  d  0       
+   105     -2.422581  3 H  pz               128     -2.422581  4 H  pz         
+    32     -2.210598  1 C  d  2              14     -2.127001  1 C  pz         
+    60      1.935338  2 O  pz                51      1.820169  2 O  s          
+
+ Vector   36  Occ=0.000000D+00  E= 5.904648D-01  Symmetry=b2
+              MO Center=  7.1D-16, -2.1D-12, -3.1D-01, r^2= 7.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95    -10.368281  3 H  s                118     10.368281  4 H  s          
+    13     10.283562  1 C  py                59     -3.788901  2 O  py         
+    16      3.761750  1 C  py                62     -3.041656  2 O  py         
+    96     -2.943189  3 H  s                119      2.943189  4 H  s          
+   104      2.299417  3 H  py               127      2.299417  4 H  py         
+
+ Vector   37  Occ=0.000000D+00  E= 6.073597D-01  Symmetry=a1
+              MO Center=  3.6D-16, -3.1D-12, -6.6D-02, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51      9.689783  2 O  s                 95     -5.727637  3 H  s          
+   118     -5.727637  4 H  s                 14     -5.374030  1 C  pz         
+    30     -4.811901  1 C  d  0               4      4.671714  1 C  s          
+     5     -3.987528  1 C  s                105     -3.229801  3 H  pz         
+   128     -3.229801  4 H  pz                50      2.835699  2 O  s          
+
+ Vector   38  Occ=0.000000D+00  E= 6.886323D-01  Symmetry=b2
+              MO Center= -4.9D-16,  9.2D-13, -5.7D-01, r^2= 6.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95     29.053969  3 H  s                118    -29.053969  4 H  s          
+    13    -26.207568  1 C  py               104     -4.962211  3 H  py         
+   127     -4.962211  4 H  py               105      4.287776  3 H  pz         
+   128     -4.287776  4 H  pz                29      3.647533  1 C  d -1       
+    16     -2.975917  1 C  py                96      2.567719  3 H  s          
+
+ Vector   39  Occ=0.000000D+00  E= 7.250168D-01  Symmetry=a2
+              MO Center= -6.9D-17,  2.6D-13, -3.8D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      1.785004  1 C  d -2              74     -1.113910  2 O  d -2       
+    23     -1.022155  1 C  d -2             111     -0.647889  3 H  d -2       
+   134     -0.647889  4 H  d -2              41      0.581064  1 C  f -2       
+   103     -0.447383  3 H  px               126      0.447383  4 H  px         
+   100      0.202856  3 H  px               123     -0.202856  4 H  px         
+
+ Vector   40  Occ=0.000000D+00  E= 7.202026D-01  Symmetry=b1
+              MO Center=  3.7D-15,  2.1D-13,  8.4D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    61      1.724476  2 O  px                77      1.514268  2 O  d  1       
+    31      1.394304  1 C  d  1             103     -0.657406  3 H  px         
+   126     -0.657406  4 H  px                15     -0.653105  1 C  px         
+     9     -0.534816  1 C  px                58      0.440470  2 O  px         
+    26      0.429127  1 C  d  1             111      0.391473  3 H  d -2       
+
+ Vector   41  Occ=0.000000D+00  E= 7.691217D-01  Symmetry=a1
+              MO Center= -2.7D-17,  6.4D-13, -9.6D-01, r^2= 6.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     34.772304  1 C  s                 95    -15.347112  3 H  s          
+   118    -15.347112  4 H  s                  5     10.646898  1 C  s          
+    14     -8.140631  1 C  pz                94     -4.585741  3 H  s          
+   117     -4.585741  4 H  s                 51     -4.116466  2 O  s          
+    50     -4.045017  2 O  s                 60      3.419892  2 O  pz         
+
+ Vector   42  Occ=0.000000D+00  E= 7.409852D-01  Symmetry=a1
+              MO Center= -3.3D-15, -4.9D-15,  2.1D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      8.361466  1 C  s                 51     -5.070786  2 O  s          
+    32      3.151431  1 C  d  2              30      3.111308  1 C  d  0       
+    50     -3.016931  2 O  s                104      2.697876  3 H  py         
+   127     -2.697876  4 H  py                78     -1.510970  2 O  d  2       
+     5      1.228415  1 C  s                 60      1.174291  2 O  pz         
+
+ Vector   43  Occ=0.000000D+00  E= 7.747854D-01  Symmetry=a2
+              MO Center= -3.5D-15, -4.6D-13, -1.6D-01, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   103     -2.607952  3 H  px               126      2.607952  4 H  px         
+    28      2.455995  1 C  d -2              74     -1.338514  2 O  d -2       
+    23      0.921670  1 C  d -2             111      0.528110  3 H  d -2       
+   134      0.528110  4 H  d -2             114      0.367591  3 H  d  1       
+   137     -0.367591  4 H  d  1              41     -0.113623  1 C  f -2       
+
+ Vector   44  Occ=0.000000D+00  E= 7.841592D-01  Symmetry=b2
+              MO Center=  2.6D-15, -2.5D-12, -4.3D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      2.499907  1 C  py                75      1.858761  2 O  d -1       
+    95     -1.646784  3 H  s                118      1.646784  4 H  s          
+    59     -1.560279  2 O  py                24      1.390673  1 C  d -1       
+   104      0.861861  3 H  py               127      0.861861  4 H  py         
+   101     -0.634844  3 H  py               124     -0.634844  4 H  py         
+
+ Vector   45  Occ=0.000000D+00  E= 8.475100D-01  Symmetry=b2
+              MO Center=  1.2D-15,  7.4D-12, -1.0D+00, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95     20.686668  3 H  s                118    -20.686668  4 H  s          
+    13    -16.192805  1 C  py               104     -6.139787  3 H  py         
+   127     -6.139787  4 H  py                59      3.238061  2 O  py         
+    94      3.056094  3 H  s                117     -3.056094  4 H  s          
+    42     -2.187299  1 C  f -1              29      2.171505  1 C  d -1       
+
+ Vector   46  Occ=0.000000D+00  E= 8.541745D-01  Symmetry=b1
+              MO Center=  1.0D-14, -1.2D-13, -1.1D+00, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      2.879128  1 C  px               103     -1.840975  3 H  px         
+   126     -1.840975  4 H  px                26      1.004644  1 C  d  1       
+   111      0.844246  3 H  d -2             134     -0.844246  4 H  d -2       
+    15      0.711880  1 C  px                46      0.571525  1 C  f  3       
+     9      0.546653  1 C  px               114      0.462337  3 H  d  1       
+
+ Vector   47  Occ=0.000000D+00  E= 8.533268D-01  Symmetry=a1
+              MO Center= -8.4D-15, -8.7D-13, -6.8D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     16.786948  1 C  s                 95     -9.270423  3 H  s          
+   118     -9.270423  4 H  s                 51      7.035417  2 O  s          
+    94     -3.924497  3 H  s                117     -3.924497  4 H  s          
+    14     -3.863987  1 C  pz               105     -3.416545  3 H  pz         
+   128     -3.416545  4 H  pz                60     -2.711340  2 O  pz         
+
+ Vector   48  Occ=0.000000D+00  E= 8.957598D-01  Symmetry=b1
+              MO Center= -3.3D-16,  8.0D-13, -6.2D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.746655  1 C  px                77     -1.547187  2 O  d  1       
+    58     -1.439082  2 O  px                31      1.248282  1 C  d  1       
+   114     -1.088390  3 H  d  1             137     -1.088390  4 H  d  1       
+    26     -0.669219  1 C  d  1             103     -0.638951  3 H  px         
+   126     -0.638951  4 H  px                44     -0.597794  1 C  f  1       
+
+ Vector   49  Occ=0.000000D+00  E= 9.196911D-01  Symmetry=a1
+              MO Center= -2.2D-15,  7.5D-13, -8.9D-01, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51      3.990537  2 O  s                 60     -3.369468  2 O  pz         
+    50      2.840466  2 O  s                  4     -2.216201  1 C  s          
+    30      1.683510  1 C  d  0              63     -1.528810  2 O  pz         
+     5     -1.482607  1 C  s                 14     -1.487339  1 C  pz         
+    11     -1.331502  1 C  pz                95     -1.311505  3 H  s          
+
+ Vector   50  Occ=0.000000D+00  E= 9.279754D-01  Symmetry=a2
+              MO Center= -1.8D-15, -8.9D-13, -8.5D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   103      1.956822  3 H  px               126     -1.956822  4 H  px         
+    28     -1.700635  1 C  d -2             114     -1.018440  3 H  d  1       
+   137      1.018440  4 H  d  1              41      0.617790  1 C  f -2       
+   100      0.597210  3 H  px               123     -0.597210  4 H  px         
+    74     -0.495810  2 O  d -2              23     -0.489444  1 C  d -2       
+
+ Vector   51  Occ=0.000000D+00  E= 9.494920D-01  Symmetry=b2
+              MO Center=  1.4D-15, -7.1D-12, -1.3D+00, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      4.100860  1 C  py                59     -3.563139  2 O  py         
+    10     -2.337390  1 C  py               104     -2.022811  3 H  py         
+   127     -2.022811  4 H  py                94      1.721091  3 H  s          
+   117     -1.721091  4 H  s                 24      1.706193  1 C  d -1       
+    95      1.567275  3 H  s                118     -1.567275  4 H  s          
+
+ Vector   52  Occ=0.000000D+00  E= 9.092984D-01  Symmetry=a1
+              MO Center=  8.5D-16,  9.0D-13,  3.6D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     14.941509  1 C  s                 51     -7.454264  2 O  s          
+    14      6.791871  1 C  pz                50     -6.436392  2 O  s          
+     5      4.825265  1 C  s                 60      2.723153  2 O  pz         
+    95     -2.500797  3 H  s                118     -2.500797  4 H  s          
+    94     -2.037363  3 H  s                117     -2.037363  4 H  s          
+
+ Vector   53  Occ=0.000000D+00  E= 9.843302D-01  Symmetry=a1
+              MO Center= -1.6D-15,  4.9D-12, -8.7D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     10.573668  1 C  s                 94     -3.687050  3 H  s          
+   117     -3.687050  4 H  s                 95     -3.131796  3 H  s          
+   118     -3.131796  4 H  s                 50     -2.366879  2 O  s          
+    27     -1.393747  1 C  d  2              43      1.317952  1 C  f  0       
+   115     -1.269851  3 H  d  2             138     -1.269851  4 H  d  2       
+
+ Vector   54  Occ=0.000000D+00  E= 9.629888D-01  Symmetry=b1
+              MO Center= -3.3D-16, -9.1D-14, -2.0D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    58      4.101892  2 O  px                31      2.120533  1 C  d  1       
+    77      1.351596  2 O  d  1             103     -1.191749  3 H  px         
+   126     -1.191749  4 H  px                26      1.077516  1 C  d  1       
+    44      1.014332  1 C  f  1              61      0.741269  2 O  px         
+    46      0.535531  1 C  f  3              55     -0.534330  2 O  px         
+
+ Vector   55  Occ=0.000000D+00  E= 1.010334D+00  Symmetry=a2
+              MO Center=  8.4D-15,  7.4D-14, -1.0D+00, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   111      1.334580  3 H  d -2             134      1.334580  4 H  d -2       
+    41     -0.798710  1 C  f -2             100     -0.731491  3 H  px         
+   123      0.731491  4 H  px                74      0.552838  2 O  d -2       
+   103     -0.523068  3 H  px               126      0.523068  4 H  px         
+   114     -0.295770  3 H  d  1             137      0.295770  4 H  d  1       
+
+ Vector   56  Occ=0.000000D+00  E= 1.017528D+00  Symmetry=b2
+              MO Center= -8.4D-15, -3.2D-13, -4.2D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95      9.115197  3 H  s                118     -9.115197  4 H  s          
+    13     -6.875914  1 C  py                29      4.886242  1 C  d -1       
+    94      2.099803  3 H  s                117     -2.099803  4 H  s          
+   104     -1.588745  3 H  py               127     -1.588745  4 H  py         
+   105     -1.372799  3 H  pz               128      1.372799  4 H  pz         
+
+ Vector   57  Occ=0.000000D+00  E= 1.149523D+00  Symmetry=b1
+              MO Center= -2.5D-13,  2.3D-13, -7.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      2.591859  1 C  px                58     -1.620465  2 O  px         
+     9      1.369739  1 C  px                77     -1.055807  2 O  d  1       
+   103     -0.771483  3 H  px               126     -0.771483  4 H  px         
+    26     -0.713988  1 C  d  1             111      0.706744  3 H  d -2       
+   134     -0.706744  4 H  d -2              46     -0.661056  1 C  f  3       
+
+ Vector   58  Occ=0.000000D+00  E= 1.155507D+00  Symmetry=a1
+              MO Center=  2.5D-13, -2.8D-13, -3.1D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      5.091381  1 C  d  0              60     -4.522088  2 O  pz         
+    95      3.721796  3 H  s                118      3.721796  4 H  s          
+    11     -3.436348  1 C  pz               105      3.251197  3 H  pz         
+   128      3.251197  4 H  pz                32      2.745040  1 C  d  2       
+    94     -2.707531  3 H  s                117     -2.707531  4 H  s          
+
+ Vector   59  Occ=0.000000D+00  E= 1.205568D+00  Symmetry=b2
+              MO Center= -8.1D-17, -5.7D-13, -1.5D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13     11.570337  1 C  py                95     -8.796511  3 H  s          
+   118      8.796511  4 H  s                 59     -7.073204  2 O  py         
+    75      3.204653  2 O  d -1              24      2.552508  1 C  d -1       
+   105     -2.178165  3 H  pz               128      2.178165  4 H  pz         
+    42      1.730927  1 C  f -1             104      1.505519  3 H  py         
+
+ Vector   60  Occ=0.000000D+00  E= 1.267834D+00  Symmetry=a1
+              MO Center= -8.4D-17,  1.1D-13, -8.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      6.685066  1 C  s                 50     -3.636806  2 O  s          
+    51     -3.040252  2 O  s                  5      2.666309  1 C  s          
+    60      1.386310  2 O  pz                95     -1.185822  3 H  s          
+   118     -1.185822  4 H  s                105      1.141592  3 H  pz         
+   128      1.141592  4 H  pz                43      1.120308  1 C  f  0       
+
+ Vector   61  Occ=0.000000D+00  E= 1.274037D+00  Symmetry=b1
+              MO Center=  6.7D-17, -1.4D-14, -5.6D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      5.049446  1 C  px                58     -3.683583  2 O  px         
+    77     -1.888732  2 O  d  1              26     -1.742173  1 C  d  1       
+     9      1.303199  1 C  px                46      1.242546  1 C  f  3       
+    61     -1.016355  2 O  px               100     -0.904496  3 H  px         
+   103     -0.902284  3 H  px               123     -0.904496  4 H  px         
+
+ Vector   62  Occ=0.000000D+00  E= 1.332964D+00  Symmetry=a1
+              MO Center= -2.9D-17, -4.0D-13, -2.9D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      7.432601  2 O  s                 14     -6.381561  1 C  pz         
+    51      6.144687  2 O  s                 95     -4.731632  3 H  s          
+   118     -4.731632  4 H  s                  4     -2.499639  1 C  s          
+    60     -2.219758  2 O  pz                43     -2.035916  1 C  f  0       
+    30     -1.820561  1 C  d  0              63     -1.513487  2 O  pz         
+
+ Vector   63  Occ=0.000000D+00  E= 1.368535D+00  Symmetry=b2
+              MO Center= -1.3D-16, -1.1D-13, -4.1D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13     12.100975  1 C  py                95    -11.699597  3 H  s          
+   118     11.699597  4 H  s                 59     -5.675575  2 O  py         
+   104      3.199635  3 H  py               127      3.199635  4 H  py         
+    75      2.424708  2 O  d -1             105     -1.789375  3 H  pz         
+   128      1.789375  4 H  pz                24      1.453672  1 C  d -1       
+
+ Vector   64  Occ=0.000000D+00  E= 1.405024D+00  Symmetry=a2
+              MO Center= -9.9D-17, -3.2D-15, -5.5D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    41      2.210415  1 C  f -2              28      1.789597  1 C  d -2       
+   103     -1.692358  3 H  px               126      1.692358  4 H  px         
+    74     -1.583663  2 O  d -2             114      1.121258  3 H  d  1       
+   137     -1.121258  4 H  d  1              23      0.845098  1 C  d -2       
+   100      0.371853  3 H  px               123     -0.371853  4 H  px         
+
+ Vector   65  Occ=0.000000D+00  E= 1.459039D+00  Symmetry=b2
+              MO Center= -2.8D-17, -1.4D-12, -5.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13     26.193062  1 C  py                95    -25.918982  3 H  s          
+   118     25.918982  4 H  s                 94     -6.187628  3 H  s          
+   117      6.187628  4 H  s                104      4.438908  3 H  py         
+   127      4.438908  4 H  py               105     -3.681934  3 H  pz         
+   128      3.681934  4 H  pz                29     -3.322751  1 C  d -1       
+
+ Vector   66  Occ=0.000000D+00  E= 1.475778D+00  Symmetry=a1
+              MO Center=  1.6D-17,  3.8D-12, -4.4D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     19.487801  1 C  s                 14    -11.202440  1 C  pz         
+    95    -10.464480  3 H  s                118    -10.464480  4 H  s          
+    51      4.520013  2 O  s                 30     -4.173048  1 C  d  0       
+    60      4.186365  2 O  pz                94     -4.010114  3 H  s          
+   117     -4.010114  4 H  s                 32     -2.623694  1 C  d  2       
+
+ Vector   67  Occ=0.000000D+00  E= 1.519029D+00  Symmetry=b1
+              MO Center=  6.2D-17,  1.4D-14, -6.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      2.165946  1 C  px                44     -1.882418  1 C  f  1       
+    31      1.374166  1 C  d  1              26      1.362863  1 C  d  1       
+   103     -1.266922  3 H  px               126     -1.266922  4 H  px         
+   111      1.240977  3 H  d -2             134     -1.240977  4 H  d -2       
+   114     -0.720892  3 H  d  1             137     -0.720892  4 H  d  1       
+
+ Vector   68  Occ=0.000000D+00  E= 1.585498D+00  Symmetry=a1
+              MO Center= -1.1D-16, -6.3D-13, -4.9D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     36.401734  1 C  s                 95     -9.877063  3 H  s          
+   118     -9.877063  4 H  s                 50     -9.680992  2 O  s          
+    94     -9.404233  3 H  s                117     -9.404233  4 H  s          
+     5      6.262344  1 C  s                 51     -4.875919  2 O  s          
+    27     -4.687085  1 C  d  2              60      2.804271  2 O  pz         
+
+ Vector   69  Occ=0.000000D+00  E= 1.605703D+00  Symmetry=b2
+              MO Center= -6.7D-17, -7.5D-13, -5.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95     -5.893801  3 H  s                118      5.893801  4 H  s          
+    13      5.406043  1 C  py                24     -3.268542  1 C  d -1       
+    94     -3.083788  3 H  s                117      3.083788  4 H  s          
+    29     -2.699276  1 C  d -1             104      1.281982  3 H  py         
+   127      1.281982  4 H  py                62      0.977966  2 O  py         
+
+ Vector   70  Occ=0.000000D+00  E= 1.696496D+00  Symmetry=b1
+              MO Center= -2.9D-16,  6.9D-13, -3.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    58      2.876061  2 O  px                26      2.746002  1 C  d  1       
+   100     -1.957181  3 H  px               123     -1.957181  4 H  px         
+    77      1.649627  2 O  d  1              44      1.424005  1 C  f  1       
+    46      1.341577  1 C  f  3             103     -1.046626  3 H  px         
+   126     -1.046626  4 H  px               114      0.992985  3 H  d  1       
+
+ Vector   71  Occ=0.000000D+00  E= 1.839500D+00  Symmetry=b2
+              MO Center=  6.4D-16,  1.8D-13, -7.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    94      7.224199  3 H  s                117     -7.224199  4 H  s          
+    95      6.413434  3 H  s                118     -6.413434  4 H  s          
+    10     -6.142177  1 C  py                24      5.609451  1 C  d -1       
+   101     -4.922867  3 H  py               124     -4.922867  4 H  py         
+   104     -2.662101  3 H  py               127     -2.662101  4 H  py         
+
+ Vector   72  Occ=0.000000D+00  E= 1.896776D+00  Symmetry=a2
+              MO Center= -7.0D-16, -7.8D-13, -9.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      3.627519  1 C  d -2             100     -3.453526  3 H  px         
+   123      3.453526  4 H  px                41     -2.356043  1 C  f -2       
+   111      1.422463  3 H  d -2             134      1.422463  4 H  d -2       
+   103     -1.414895  3 H  px               126      1.414895  4 H  px         
+    28      0.731191  1 C  d -2              74      0.576019  2 O  d -2       
+
+ Vector   73  Occ=0.000000D+00  E= 1.910001D+00  Symmetry=a1
+              MO Center= -4.9D-17,  1.2D-12, -7.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51      5.023199  2 O  s                 50      4.194915  2 O  s          
+     4     -4.129606  1 C  s                 30     -3.368057  1 C  d  0       
+     5     -3.139581  1 C  s                 25     -3.107268  1 C  d  0       
+   104     -2.151221  3 H  py               127      2.151221  4 H  py         
+    32     -2.056637  1 C  d  2             105     -1.988894  3 H  pz         
+
+ Vector   74  Occ=0.000000D+00  E= 1.969485D+00  Symmetry=a1
+              MO Center=  2.4D-17, -1.5D-12, -6.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     12.932653  1 C  s                 95     -8.072131  3 H  s          
+   118     -8.072131  4 H  s                 50      6.616247  2 O  s          
+    94     -5.766853  3 H  s                117     -5.766853  4 H  s          
+    51      4.873612  2 O  s                 14     -4.255689  1 C  pz         
+    11     -4.080036  1 C  pz                25     -3.438047  1 C  d  0       
+
+ Vector   75  Occ=0.000000D+00  E= 2.060074D+00  Symmetry=b2
+              MO Center=  4.6D-17,  1.5D-14, -4.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13     15.326256  1 C  py                95    -13.809084  3 H  s          
+   118     13.809084  4 H  s                 59     -6.680935  2 O  py         
+    42      5.583224  1 C  f -1             102      3.920567  3 H  pz         
+   125     -3.920567  4 H  pz               104      3.139492  3 H  py         
+   127      3.139492  4 H  py                75      2.303147  2 O  d -1       
+
+ Vector   76  Occ=0.000000D+00  E= 2.119594D+00  Symmetry=b1
+              MO Center=  4.4D-18, -1.8D-14,  5.3D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    92      1.063958  2 O  f  3              46     -0.873110  1 C  f  3       
+     9      0.488370  1 C  px                77     -0.482304  2 O  d  1       
+    72      0.415447  2 O  d  1             100      0.394177  3 H  px         
+   123      0.394177  4 H  px               111      0.255294  3 H  d -2       
+   134     -0.255294  4 H  d -2               6     -0.247559  1 C  px         
+
+ Vector   77  Occ=0.000000D+00  E= 2.168826D+00  Symmetry=b2
+              MO Center=  4.9D-15,  7.9D-13,  5.2D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      4.242842  1 C  py                42      3.977578  1 C  f -1       
+    59     -3.880622  2 O  py                95     -3.026463  3 H  s          
+   118      3.026463  4 H  s                102      2.878781  3 H  pz         
+   125     -2.878781  4 H  pz                40      1.646538  1 C  f -3       
+   101      1.436748  3 H  py               124      1.436748  4 H  py         
+
+ Vector   78  Occ=0.000000D+00  E= 2.186833D+00  Symmetry=a1
+              MO Center=  1.0D-18, -9.4D-13,  2.9D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      6.033036  1 C  s                 94     -2.700091  3 H  s          
+   117     -2.700091  4 H  s                 60     -2.243021  2 O  pz         
+    11     -1.835972  1 C  pz                95     -1.663766  3 H  s          
+   118     -1.663766  4 H  s                 27     -1.493964  1 C  d  2       
+   102     -1.330699  3 H  pz               125     -1.330699  4 H  pz         
+
+ Vector   79  Occ=0.000000D+00  E= 2.184005D+00  Symmetry=a2
+              MO Center= -4.8D-15, -3.8D-15,  6.6D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    69      1.271057  2 O  d -2              28      1.011711  1 C  d -2       
+    74     -0.954634  2 O  d -2             103     -0.739695  3 H  px         
+   126      0.739695  4 H  px                87      0.367162  2 O  f -2       
+    41     -0.333312  1 C  f -2             114     -0.126094  3 H  d  1       
+   137      0.126094  4 H  d  1              34      0.119231  1 C  f -2       
+
+ Vector   80  Occ=0.000000D+00  E= 2.330513D+00  Symmetry=b1
+              MO Center= -3.7D-17,  1.0D-14,  7.0D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.144407  1 C  px                44      1.088410  1 C  f  1       
+    12      0.998494  1 C  px                90      1.000292  2 O  f  1       
+    46      0.924372  1 C  f  3             100     -0.877040  3 H  px         
+   123     -0.877040  4 H  px                77     -0.861821  2 O  d  1       
+    72      0.823531  2 O  d  1              26      0.802895  1 C  d  1       
+
+ Vector   81  Occ=0.000000D+00  E= 2.330220D+00  Symmetry=a1
+              MO Center= -1.6D-17,  2.6D-13,  9.6D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      6.292073  2 O  s                 14     -4.691444  1 C  pz         
+    51      4.445139  2 O  s                  4     -3.731272  1 C  s          
+    25     -2.173927  1 C  d  0               5     -1.731603  1 C  s          
+    95     -1.613387  3 H  s                118     -1.613387  4 H  s          
+    30     -1.534311  1 C  d  0              76     -1.508726  2 O  d  0       
+
+ Vector   82  Occ=0.000000D+00  E= 2.405068D+00  Symmetry=b2
+              MO Center=  5.7D-17, -5.4D-13,  5.7D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    94     -4.261676  3 H  s                 95     -4.272324  3 H  s          
+   117      4.261676  4 H  s                118      4.272324  4 H  s          
+    10      4.171863  1 C  py                13      2.475138  1 C  py         
+    29     -2.474056  1 C  d -1              24     -2.326677  1 C  d -1       
+    42     -2.218904  1 C  f -1              59      1.906303  2 O  py         
+
+ Vector   83  Occ=0.000000D+00  E= 2.442173D+00  Symmetry=a1
+              MO Center= -1.5D-17,  4.8D-14,  2.8D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      7.584032  1 C  s                 95     -2.512406  3 H  s          
+   118     -2.512406  4 H  s                 94     -2.036021  3 H  s          
+   117     -2.036021  4 H  s                 25      1.787844  1 C  d  0       
+    50     -1.717251  2 O  s                 43      1.233982  1 C  f  0       
+    32     -1.179914  1 C  d  2              91     -1.091272  2 O  f  2       
+
+ Vector   84  Occ=0.000000D+00  E= 2.557630D+00  Symmetry=b1
+              MO Center=  2.9D-18, -1.8D-14, -6.6D-03, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    58      3.360058  2 O  px                26      3.308351  1 C  d  1       
+    77      1.569338  2 O  d  1             100     -1.342894  3 H  px         
+   123     -1.342894  4 H  px                90     -1.233827  2 O  f  1       
+    72      1.079784  2 O  d  1              46      0.938795  1 C  f  3       
+   103     -0.779067  3 H  px               126     -0.779067  4 H  px         
+
+ Vector   85  Occ=0.000000D+00  E= 2.618639D+00  Symmetry=a2
+              MO Center= -1.3D-17, -1.0D-14,  4.6D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    41      1.946531  1 C  f -2              87      1.669347  2 O  f -2       
+    74     -1.424835  2 O  d -2              23      1.390506  1 C  d -2       
+    28      0.843016  1 C  d -2             103     -0.632288  3 H  px         
+   126      0.632288  4 H  px               114      0.618149  3 H  d  1       
+   137     -0.618149  4 H  d  1              69     -0.465167  2 O  d -2       
+
+ Vector   86  Occ=0.000000D+00  E= 2.658308D+00  Symmetry=a1
+              MO Center= -1.4D-17,  4.0D-13, -2.0D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50     -6.061996  2 O  s                 11      5.745782  1 C  pz         
+    14      5.063814  1 C  pz                60      4.865898  2 O  pz         
+    51     -4.684901  2 O  s                 94      3.988871  3 H  s          
+   117      3.988871  4 H  s                 95      1.917227  3 H  s          
+   118      1.917227  4 H  s                101     -1.781041  3 H  py         
+
+ Vector   87  Occ=0.000000D+00  E= 2.760457D+00  Symmetry=b2
+              MO Center=  6.8D-17,  2.9D-12,  1.8D-02, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    94      5.660375  3 H  s                117     -5.660375  4 H  s          
+    24      5.531592  1 C  d -1              59     -4.835707  2 O  py         
+    95      3.971107  3 H  s                118     -3.971107  4 H  s          
+    29      2.958122  1 C  d -1              75      2.280654  2 O  d -1       
+   101     -1.879924  3 H  py               124     -1.879924  4 H  py         
+
+ Vector   88  Occ=0.000000D+00  E= 2.755143D+00  Symmetry=a1
+              MO Center=  1.5D-17, -3.6D-12,  3.4D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      7.822998  2 O  s                 11     -6.110378  1 C  pz         
+    60     -5.863399  2 O  pz                51      4.281433  2 O  s          
+    94     -3.926656  3 H  s                117     -3.926656  4 H  s          
+    27     -3.154166  1 C  d  2              25     -2.996517  1 C  d  0       
+    14     -2.606328  1 C  pz               102     -2.219066  3 H  pz         
+
+ Vector   89  Occ=0.000000D+00  E= 2.917616D+00  Symmetry=b2
+              MO Center=  4.2D-16,  8.9D-14, -3.9D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    59     -3.585784  2 O  py                13      3.555319  1 C  py         
+    24      3.338345  1 C  d -1              95     -3.128186  3 H  s          
+   118      3.128186  4 H  s                 10      2.359846  1 C  py         
+    75      1.504563  2 O  d -1             105     -1.254715  3 H  pz         
+   128      1.254715  4 H  pz                70      1.202359  2 O  d -1       
+
+ Vector   90  Occ=0.000000D+00  E= 2.922370D+00  Symmetry=b1
+              MO Center= -1.2D-17,  1.9D-14, -2.4D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    58      4.825941  2 O  px                 9     -4.110242  1 C  px         
+    12     -3.621198  1 C  px                26      2.568402  1 C  d  1       
+    77      2.324510  2 O  d  1               6      1.102053  1 C  px         
+    44      1.050525  1 C  f  1              90     -1.008643  2 O  f  1       
+    72      0.989116  2 O  d  1              31      0.835303  1 C  d  1       
+
+ Vector   91  Occ=0.000000D+00  E= 2.997247D+00  Symmetry=a1
+              MO Center=  6.9D-18,  2.9D-13, -7.2D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      5.805065  1 C  s                 60      3.409920  2 O  pz         
+    95     -2.787524  3 H  s                118     -2.787524  4 H  s          
+    50     -2.717771  2 O  s                 11      2.307040  1 C  pz         
+    43     -1.528409  1 C  f  0               5      1.488392  1 C  s          
+    30     -1.483159  1 C  d  0               2      1.339956  1 C  s          
+
+ Vector   92  Occ=0.000000D+00  E= 3.034812D+00  Symmetry=a2
+              MO Center= -8.7D-17, -3.3D-14, -7.1D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      1.270857  1 C  d -2              18     -0.933519  1 C  d -2       
+    28     -0.387850  1 C  d -2              41     -0.360605  1 C  f -2       
+   100     -0.297137  3 H  px               123      0.297137  4 H  px         
+    97     -0.270491  3 H  px               120      0.270491  4 H  px         
+   106      0.226758  3 H  d -2             129      0.226758  4 H  d -2       
+
+ Vector   93  Occ=0.000000D+00  E= 3.257525D+00  Symmetry=b1
+              MO Center=  9.7D-18,  3.6D-14, -6.3D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.729057  1 C  f  3              12      0.653477  1 C  px         
+   100     -0.561452  3 H  px               123     -0.561452  4 H  px         
+     9      0.553887  1 C  px                21      0.484879  1 C  d  1       
+    37     -0.465783  1 C  f  1              90     -0.442701  2 O  f  1       
+   111      0.404855  3 H  d -2             134     -0.404855  4 H  d -2       
+
+ Vector   94  Occ=0.000000D+00  E= 3.287107D+00  Symmetry=a1
+              MO Center=  5.2D-18,  5.0D-14, -4.6D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      3.445602  1 C  s                 11     -2.515196  1 C  pz         
+    94     -2.166107  3 H  s                117     -2.166107  4 H  s          
+    14     -2.120556  1 C  pz                50      1.666560  2 O  s          
+    95     -1.652131  3 H  s                118     -1.652131  4 H  s          
+    60     -1.452090  2 O  pz                51      1.271310  2 O  s          
+
+ Vector   95  Occ=0.000000D+00  E= 3.382572D+00  Symmetry=b1
+              MO Center= -1.7D-18, -1.2D-13, -7.4D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      1.716814  1 C  d  1              39      0.715562  1 C  f  3       
+    37      0.703183  1 C  f  1              58      0.705935  2 O  px         
+   100     -0.562821  3 H  px               123     -0.562821  4 H  px         
+    21     -0.537455  1 C  d  1              44     -0.501062  1 C  f  1       
+    77      0.467959  2 O  d  1             111      0.444631  3 H  d -2       
+
+ Vector   96  Occ=0.000000D+00  E= 3.418307D+00  Symmetry=b2
+              MO Center=  9.9D-17,  6.2D-14, -6.3D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      7.212439  1 C  py                95     -7.163465  3 H  s          
+   118      7.163465  4 H  s                 94     -4.582252  3 H  s          
+   117      4.582252  4 H  s                 10      3.562425  1 C  py         
+    24     -3.214796  1 C  d -1              29     -1.841176  1 C  d -1       
+   102     -1.383535  3 H  pz               125      1.383535  4 H  pz         
+
+ Vector   97  Occ=0.000000D+00  E= 3.470360D+00  Symmetry=a2
+              MO Center=  2.7D-15,  9.5D-14, -6.3D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      1.384031  1 C  d -2              34     -1.007253  1 C  f -2       
+   100     -0.958069  3 H  px               123      0.958069  4 H  px         
+   111      0.576017  3 H  d -2             134      0.576017  4 H  d -2       
+    18     -0.473825  1 C  d -2             109      0.372960  3 H  d  1       
+   132     -0.372960  4 H  d  1             103     -0.291677  3 H  px         
+
+ Vector   98  Occ=0.000000D+00  E= 3.508424D+00  Symmetry=a1
+              MO Center=  3.6D-17, -2.9D-12, -7.0D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     18.119253  1 C  s                 95     -5.871421  3 H  s          
+   118     -5.871421  4 H  s                 94     -4.592886  3 H  s          
+   117     -4.592886  4 H  s                 14     -3.942440  1 C  pz         
+    27     -3.261238  1 C  d  2              50     -3.163837  2 O  s          
+    60      2.655628  2 O  pz                 5      2.127813  1 C  s          
+
+ Vector   99  Occ=0.000000D+00  E= 3.552956D+00  Symmetry=b2
+              MO Center= -2.7D-15,  2.8D-12, -6.7D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95    -15.785482  3 H  s                118     15.785482  4 H  s          
+    13     15.607957  1 C  py                94     -7.564546  3 H  s          
+   117      7.564546  4 H  s                 10      7.271858  1 C  py         
+    59     -3.784338  2 O  py               104      3.493836  3 H  py         
+   127      3.493836  4 H  py               101      2.890981  3 H  py         
+
+ Vector  100  Occ=0.000000D+00  E= 3.749998D+00  Symmetry=a1
+              MO Center=  6.9D-18, -3.4D-13, -7.9D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      6.411493  1 C  s                 94     -2.824938  3 H  s          
+   117     -2.824938  4 H  s                 27     -1.672546  1 C  d  2       
+    50     -1.594722  2 O  s                  3     -1.043471  1 C  s          
+    43      0.930842  1 C  f  0              45      0.882985  1 C  f  2       
+     2     -0.759103  1 C  s                 95     -0.706404  3 H  s          
+
+ Vector  101  Occ=0.000000D+00  E= 3.802213D+00  Symmetry=b2
+              MO Center= -2.4D-17,  6.1D-13, -5.7D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      7.399766  1 C  py                95     -4.637474  3 H  s          
+   118      4.637474  4 H  s                 59     -4.280837  2 O  py         
+    10     -4.142617  1 C  py                94      2.956588  3 H  s          
+   117     -2.956588  4 H  s                 24      2.739629  1 C  d -1       
+   101     -2.282514  3 H  py               124     -2.282514  4 H  py         
+
+ Vector  102  Occ=0.000000D+00  E= 3.872552D+00  Symmetry=b1
+              MO Center= -3.1D-20, -2.5D-15,  2.6D-02, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.670223  1 C  px                21     -0.930290  1 C  d  1       
+    44      0.867808  1 C  f  1              90      0.834051  2 O  f  1       
+    55      0.789791  2 O  px                72     -0.775791  2 O  d  1       
+    37     -0.756579  1 C  f  1              58     -0.749826  2 O  px         
+    52     -0.686593  2 O  px               100     -0.463494  3 H  px         
+
+ Vector  103  Occ=0.000000D+00  E= 3.970019D+00  Symmetry=b2
+              MO Center=  1.4D-16,  1.5D-12, -7.3D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      6.955188  1 C  py                94     -6.451139  3 H  s          
+   117      6.451139  4 H  s                 95     -5.946457  3 H  s          
+   118      5.946457  4 H  s                 13      4.882944  1 C  py         
+    24     -3.614067  1 C  d -1             101      2.767974  3 H  py         
+   124      2.767974  4 H  py               104      1.806718  3 H  py         
+
+ Vector  104  Occ=0.000000D+00  E= 3.995961D+00  Symmetry=a1
+              MO Center= -5.5D-18, -2.1D-12, -5.4D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      6.611115  1 C  s                 11     -4.182043  1 C  pz         
+    94     -3.296711  3 H  s                117     -3.296711  4 H  s          
+    60     -1.984156  2 O  pz                30      1.763769  1 C  d  0       
+    95     -1.702707  3 H  s                118     -1.702707  4 H  s          
+   101      1.476146  3 H  py               124     -1.476146  4 H  py         
+
+ Vector  105  Occ=0.000000D+00  E= 4.015630D+00  Symmetry=a2
+              MO Center= -2.4D-17, -7.6D-14, -8.0D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   100      0.931975  3 H  px               123     -0.931975  4 H  px         
+    23     -0.761558  1 C  d -2              34      0.692331  1 C  f -2       
+   109      0.587987  3 H  d  1             132     -0.587987  4 H  d  1       
+   103      0.564037  3 H  px               126     -0.564037  4 H  px         
+    87      0.518087  2 O  f -2              28     -0.492855  1 C  d -2       
+
+ Vector  106  Occ=0.000000D+00  E= 4.064912D+00  Symmetry=b2
+              MO Center=  9.8D-17,  3.7D-12, -5.4D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      6.177839  1 C  py                94     -4.536215  3 H  s          
+   117      4.536215  4 H  s                101      2.646157  3 H  py         
+   124      2.646157  4 H  py                24     -2.477405  1 C  d -1       
+   102     -1.540482  3 H  pz               125      1.540482  4 H  pz         
+    95     -1.436941  3 H  s                118      1.436941  4 H  s          
+
+ Vector  107  Occ=0.000000D+00  E= 4.076494D+00  Symmetry=a1
+              MO Center= -2.2D-17, -3.3D-12, -1.6D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      4.586841  1 C  pz                50     -3.952134  2 O  s          
+    25      3.208785  1 C  d  0              51     -2.999991  2 O  s          
+    60     -2.702483  2 O  pz                95      2.702915  3 H  s          
+   118      2.702915  4 H  s                 30      2.615925  1 C  d  0       
+    76      1.838723  2 O  d  0               3     -1.748550  1 C  s          
+
+ Vector  108  Occ=0.000000D+00  E= 4.216257D+00  Symmetry=b1
+              MO Center=  4.6D-19,  1.1D-13, -8.2D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.785066  1 C  px                31      0.782570  1 C  d  1       
+    26      0.723226  1 C  d  1              37      0.661493  1 C  f  1       
+    58      0.635063  2 O  px               109      0.588882  3 H  d  1       
+   132      0.588882  4 H  d  1             100     -0.576967  3 H  px         
+   123     -0.576967  4 H  px               103     -0.552311  3 H  px         
+
+ Vector  109  Occ=0.000000D+00  E= 4.425179D+00  Symmetry=a1
+              MO Center=  2.9D-18,  1.7D-14, -6.3D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      3.618233  1 C  pz                50     -3.018534  2 O  s          
+    51     -1.981650  2 O  s                 11      1.756605  1 C  pz         
+    95      1.362835  3 H  s                118      1.362835  4 H  s          
+    57      1.286458  2 O  pz                30      1.163467  1 C  d  0       
+    25      1.000563  1 C  d  0              76      0.993276  2 O  d  0       
+
+ Vector  110  Occ=0.000000D+00  E= 4.511399D+00  Symmetry=b1
+              MO Center=  3.9D-18, -2.5D-14, -1.0D+00, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   100      2.033535  3 H  px               123      2.033535  4 H  px         
+     9     -1.827419  1 C  px                12     -1.759355  1 C  px         
+    26     -1.141303  1 C  d  1              46     -1.057048  1 C  f  3       
+    97     -0.922706  3 H  px               120     -0.922706  4 H  px         
+   103      0.605335  3 H  px               126      0.605335  4 H  px         
+
+ Vector  111  Occ=0.000000D+00  E= 4.555854D+00  Symmetry=a2
+              MO Center=  7.3D-18, -4.3D-15, -1.1D+00, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   100      2.530097  3 H  px               123     -2.530097  4 H  px         
+    23     -2.278554  1 C  d -2              41      1.197902  1 C  f -2       
+    97     -0.884344  3 H  px               120      0.884344  4 H  px         
+   111     -0.661380  3 H  d -2             134     -0.661380  4 H  d -2       
+   106     -0.495950  3 H  d -2             129     -0.495950  4 H  d -2       
+
+ Vector  112  Occ=0.000000D+00  E= 4.620197D+00  Symmetry=a1
+              MO Center= -1.2D-17,  4.3D-13, -8.5D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50     -4.503985  2 O  s                  4      4.172797  1 C  s          
+    25      3.881439  1 C  d  0              11      2.299439  1 C  pz         
+    51     -2.247995  2 O  s                102      2.203631  3 H  pz         
+   125      2.203631  4 H  pz                27      1.718585  1 C  d  2       
+     5      1.703118  1 C  s                 60      1.644391  2 O  pz         
+
+ Vector  113  Occ=0.000000D+00  E= 4.869636D+00  Symmetry=b1
+              MO Center=  1.2D-18,  1.4D-14, -4.5D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      2.513672  1 C  px                55     -1.266846  2 O  px         
+    58     -1.159926  2 O  px                26     -0.984625  1 C  d  1       
+    72     -0.984698  2 O  d  1              37     -0.901257  1 C  f  1       
+    77     -0.799054  2 O  d  1              39      0.776723  1 C  f  3       
+    90      0.728933  2 O  f  1             106      0.665461  3 H  d -2       
+
+ Vector  114  Occ=0.000000D+00  E= 4.876556D+00  Symmetry=b2
+              MO Center= -2.3D-17, -8.0D-14, -1.1D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      3.123425  1 C  py                95     -2.744742  3 H  s          
+   118      2.744742  4 H  s                 13      2.686706  1 C  py         
+    59     -1.990179  2 O  py                94     -1.928327  3 H  s          
+   117      1.928327  4 H  s                 42      1.856564  1 C  f -1       
+    56     -1.611961  2 O  py               101      1.485860  3 H  py         
+
+ Vector  115  Occ=0.000000D+00  E= 4.965262D+00  Symmetry=b2
+              MO Center= -2.8D-18,  4.7D-13, -1.0D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   102      3.912041  3 H  pz               125     -3.912041  4 H  pz         
+    42      3.384818  1 C  f -1              10     -2.925026  1 C  py         
+    24     -1.908010  1 C  d -1              59     -1.609379  2 O  py         
+    13      1.461799  1 C  py               101      1.320092  3 H  py         
+   124      1.320092  4 H  py                95     -1.136332  3 H  s          
+
+ Vector  116  Occ=0.000000D+00  E= 4.975638D+00  Symmetry=b1
+              MO Center= -5.7D-20,  9.6D-14, -2.6D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      2.018012  1 C  d  1              58      1.484208  2 O  px         
+    55      1.419361  2 O  px                72      1.050415  2 O  d  1       
+    77      0.891127  2 O  d  1             100     -0.830233  3 H  px         
+   123     -0.830233  4 H  px                90     -0.783835  2 O  f  1       
+    37      0.761666  1 C  f  1              39      0.723506  1 C  f  3       
+
+ Vector  117  Occ=0.000000D+00  E= 5.101119D+00  Symmetry=a2
+              MO Center=  3.3D-17, -9.0D-14, -8.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.111858  1 C  f -2             106     -0.829891  3 H  d -2       
+   129     -0.829891  4 H  d -2              18     -0.744301  1 C  d -2       
+    97      0.517925  3 H  px               120     -0.517925  4 H  px         
+   103     -0.419209  3 H  px               126      0.419209  4 H  px         
+    28      0.360828  1 C  d -2              87      0.357768  2 O  f -2       
+
+ Vector  118  Occ=0.000000D+00  E= 5.144122D+00  Symmetry=a1
+              MO Center=  4.2D-17, -5.5D-13, -9.6D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      2.320985  1 C  d  0             102      1.932414  3 H  pz         
+   125      1.932414  4 H  pz                27      1.774666  1 C  d  2       
+    14     -1.121122  1 C  pz                50     -1.058449  2 O  s          
+    11     -0.999038  1 C  pz                 4     -0.899474  1 C  s          
+   101      0.767853  3 H  py               124     -0.767853  4 H  py         
+
+ Vector  119  Occ=0.000000D+00  E= 5.185295D+00  Symmetry=b2
+              MO Center= -4.3D-18, -7.7D-14, -9.3D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95      2.641375  3 H  s                118     -2.641375  4 H  s          
+   101     -2.390598  3 H  py               124     -2.390598  4 H  py         
+    94      1.644036  3 H  s                117     -1.644036  4 H  s          
+    13     -1.504196  1 C  py                42     -1.460681  1 C  f -1       
+    10     -1.135377  1 C  py                59      1.080631  2 O  py         
+
+ Vector  120  Occ=0.000000D+00  E= 5.226363D+00  Symmetry=a1
+              MO Center=  7.8D-19, -3.9D-14, -6.1D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      3.893452  1 C  s                 11     -2.073171  1 C  pz         
+    95     -2.028078  3 H  s                118     -2.028078  4 H  s          
+    50      1.804338  2 O  s                 14     -1.375263  1 C  pz         
+    57     -1.336905  2 O  pz                 3     -0.940152  1 C  s          
+    94     -0.855581  3 H  s                117     -0.855581  4 H  s          
+
+ Vector  121  Occ=0.000000D+00  E= 5.735426D+00  Symmetry=a1
+              MO Center=  4.5D-19, -1.5D-13, -6.4D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      6.442371  2 O  s                 11     -5.103763  1 C  pz         
+    51      2.945683  2 O  s                 60     -2.754498  2 O  pz         
+    94     -2.716828  3 H  s                 95     -2.726540  3 H  s          
+   117     -2.716828  4 H  s                118     -2.726540  4 H  s          
+    14     -2.525165  1 C  pz               101      2.239250  3 H  py         
+
+ Vector  122  Occ=0.000000D+00  E= 5.953105D+00  Symmetry=b2
+              MO Center= -3.4D-18,  7.5D-13, -2.6D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    94      6.196821  3 H  s                117     -6.196821  4 H  s          
+    10     -5.042974  1 C  py                24      4.205026  1 C  d -1       
+    59     -3.664140  2 O  py               102      2.813274  3 H  pz         
+   125     -2.813274  4 H  pz                95      2.314544  3 H  s          
+   118     -2.314544  4 H  s                101     -2.079423  3 H  py         
+
+ Vector  123  Occ=0.000000D+00  E= 6.043272D+00  Symmetry=a1
+              MO Center= -8.0D-18, -2.8D-13,  1.0D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      9.344001  2 O  s                 11     -8.202662  1 C  pz         
+    94     -5.205134  3 H  s                117     -5.205134  4 H  s          
+    60     -5.083777  2 O  pz                51      4.762172  2 O  s          
+    14     -4.297302  1 C  pz                57     -2.789335  2 O  pz         
+    95     -2.482308  3 H  s                118     -2.482308  4 H  s          
+
+ Vector  124  Occ=0.000000D+00  E= 6.335021D+00  Symmetry=b2
+              MO Center=  3.0D-19, -4.2D-13, -1.8D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      8.683212  1 C  py                95     -8.287845  3 H  s          
+   118      8.287845  4 H  s                 94     -8.157816  3 H  s          
+   117      8.157816  4 H  s                 13      7.599852  1 C  py         
+   101      3.303798  3 H  py               124      3.303798  4 H  py         
+    24     -2.950501  1 C  d -1             104      1.949959  3 H  py         
+
+ Vector  125  Occ=0.000000D+00  E= 6.376106D+00  Symmetry=b1
+              MO Center=  7.3D-18, -8.8D-16,  6.7D-01, r^2= 5.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    85      1.216179  2 O  f  3              92     -0.669891  2 O  f  3       
+    46      0.415018  1 C  f  3             100     -0.347246  3 H  px         
+   123     -0.347246  4 H  px                26      0.248973  1 C  d  1       
+    12      0.238588  1 C  px                 9      0.190466  1 C  px         
+    44      0.109815  1 C  f  1              58      0.108067  2 O  px         
+
+ Vector  126  Occ=0.000000D+00  E= 6.413197D+00  Symmetry=b2
+              MO Center= -1.3D-18, -2.4D-13, -8.1D-03, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      7.749181  1 C  py                94     -6.965077  3 H  s          
+   117      6.965077  4 H  s                 95     -5.928067  3 H  s          
+   118      5.928067  4 H  s                 13      5.415248  1 C  py         
+   101      3.228621  3 H  py               124      3.228621  4 H  py         
+    24     -2.410696  1 C  d -1             102     -1.516615  3 H  pz         
+
+ Vector  127  Occ=0.000000D+00  E= 6.696482D+00  Symmetry=a2
+              MO Center= -8.0D-17,  1.8D-17,  6.6D-01, r^2= 7.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    80      1.276515  2 O  f -2              87     -0.945616  2 O  f -2       
+    41     -0.855910  1 C  f -2              74      0.727947  2 O  d -2       
+    23     -0.474902  1 C  d -2              28     -0.377191  1 C  d -2       
+    34      0.321572  1 C  f -2             100     -0.225553  3 H  px         
+   123      0.225553  4 H  px               103      0.222509  3 H  px         
+
+ Vector  128  Occ=0.000000D+00  E= 6.729323D+00  Symmetry=a1
+              MO Center= -1.6D-19,  8.5D-15,  5.4D-01, r^2= 8.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.850982  2 O  s                 11     -1.300208  1 C  pz         
+    84      1.229949  2 O  f  2              51      1.072893  2 O  s          
+     4     -1.010538  1 C  s                 27     -0.907148  1 C  d  2       
+    91     -0.854281  2 O  f  2              60     -0.784712  2 O  pz         
+    78      0.568980  2 O  d  2              30     -0.543268  1 C  d  0       
+
+ Vector  129  Occ=0.000000D+00  E= 6.881399D+00  Symmetry=b1
+              MO Center= -3.6D-17, -1.8D-15,  5.5D-01, r^2= 7.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    83      1.306579  2 O  f  1              58      1.137850  2 O  px         
+    77      0.730380  2 O  d  1              90     -0.714877  2 O  f  1       
+    26      0.637650  1 C  d  1              37     -0.532935  1 C  f  1       
+    12     -0.506844  1 C  px                21     -0.421199  1 C  d  1       
+    55     -0.368362  2 O  px                44      0.318020  1 C  f  1       
+
+ Vector  130  Occ=0.000000D+00  E= 6.980515D+00  Symmetry=a2
+              MO Center= -6.1D-18,  3.1D-15,  6.3D-01, r^2= 4.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      1.222929  2 O  d -2              69     -0.975084  2 O  d -2       
+    41      0.415282  1 C  f -2              28     -0.367791  1 C  d -2       
+   103      0.305914  3 H  px               126     -0.305914  4 H  px         
+    87      0.258468  2 O  f -2             100      0.208456  3 H  px         
+   123     -0.208456  4 H  px                74      0.206227  2 O  d -2       
+
+ Vector  131  Occ=0.000000D+00  E= 6.993127D+00  Symmetry=a1
+              MO Center= -2.5D-19, -1.7D-14,  6.1D-01, r^2= 6.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      3.217528  2 O  s                 11     -2.085046  1 C  pz         
+    51      1.704953  2 O  s                 60     -1.645943  2 O  pz         
+    94     -1.227846  3 H  s                117     -1.227846  4 H  s          
+    57     -1.075930  2 O  pz                68     -1.031755  2 O  d  2       
+    25     -1.016999  1 C  d  0               5     -1.003638  1 C  s          
+
+ Vector  132  Occ=0.000000D+00  E= 7.195329D+00  Symmetry=a1
+              MO Center=  1.1D-18,  3.8D-15,  5.5D-01, r^2= 7.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      3.740802  1 C  s                 14     -3.081416  1 C  pz         
+    50      2.994369  2 O  s                 11     -2.690594  1 C  pz         
+    95     -2.366461  3 H  s                118     -2.366461  4 H  s          
+    94     -2.058596  3 H  s                117     -2.058596  4 H  s          
+    51      1.863152  2 O  s                 57     -1.551577  2 O  pz         
+
+ Vector  133  Occ=0.000000D+00  E= 7.307044D+00  Symmetry=b1
+              MO Center= -1.2D-18,  6.5D-16,  6.6D-01, r^2= 5.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    58      2.005606  2 O  px                72      1.705470  2 O  d  1       
+    26      1.640160  1 C  d  1               9     -1.369109  1 C  px         
+    67     -1.277563  2 O  d  1              55      0.651278  2 O  px         
+    12     -0.593231  1 C  px                77      0.594278  2 O  d  1       
+    90     -0.558225  2 O  f  1              44      0.503095  1 C  f  1       
+
+ Vector  134  Occ=0.000000D+00  E= 7.470376D+00  Symmetry=b2
+              MO Center=  1.3D-17, -3.2D-15,  4.2D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70     -1.827469  2 O  d -1              59      1.810196  2 O  py         
+    35     -1.739087  1 C  f -1              10     -1.639626  1 C  py         
+    56      1.556888  2 O  py                13     -1.427214  1 C  py         
+    42     -1.235063  1 C  f -1              81      1.194041  2 O  f -1       
+    95      1.019256  3 H  s                118     -1.019256  4 H  s          
+
+ Vector  135  Occ=0.000000D+00  E= 7.497161D+00  Symmetry=a1
+              MO Center=  4.6D-18,  3.6D-14,  6.2D-01, r^2= 6.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      2.989659  2 O  s                 60     -2.724403  2 O  pz         
+    11     -2.488878  1 C  pz                71      1.621897  2 O  d  0       
+     4     -1.345328  1 C  s                 66     -1.236762  2 O  d  0       
+    51      1.207582  2 O  s                 94     -1.070970  3 H  s          
+   117     -1.070970  4 H  s                 14     -0.992828  1 C  pz         
+
+ Vector  136  Occ=0.000000D+00  E= 7.546187D+00  Symmetry=b2
+              MO Center=  5.5D-19, -3.9D-14,  4.8D-01, r^2= 7.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      4.394373  1 C  py                95     -3.395065  3 H  s          
+   118      3.395065  4 H  s                 59     -3.192406  2 O  py         
+    24      2.309959  1 C  d -1              10      1.975363  1 C  py         
+    70      1.288935  2 O  d -1              75      1.233264  2 O  d -1       
+    65     -1.197765  2 O  d -1             105     -0.883337  3 H  pz         
+
+ Vector  137  Occ=0.000000D+00  E= 1.470074D+01  Symmetry=a1
+              MO Center=  6.5D-20,  3.1D-15,  3.9D-01, r^2= 9.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      8.605840  1 C  s                 48     -7.159902  2 O  s          
+    47     -4.501728  2 O  s                 25      3.801205  1 C  d  0       
+    57      3.099830  2 O  pz                49      2.499640  2 O  s          
+    94     -2.481020  3 H  s                117     -2.481020  4 H  s          
+     3     -1.929797  1 C  s                 95     -1.921711  3 H  s          
+
+ Vector  138  Occ=0.000000D+00  E= 1.627335D+01  Symmetry=a1
+              MO Center= -4.0D-20, -3.3D-13, -5.6D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     15.831006  1 C  s                  2     14.794539  1 C  s          
+     1      8.035035  1 C  s                 94     -6.301945  3 H  s          
+   117     -6.301945  4 H  s                 95     -6.175315  3 H  s          
+   118     -6.175315  4 H  s                 60      5.407160  2 O  pz         
+    50     -5.216393  2 O  s                101      3.124787  3 H  py         
+
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      3      4      5      6      7     11      9     10
+ overlap   1.000  1.000  0.989  0.983  0.760  0.991  0.976  0.735  0.979  0.998
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     13     12      8     14     15     16     17     18     19     20
+ overlap   0.968  0.988  0.986  0.985  0.987  0.998  0.956  0.995  0.963  1.000
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     21     22     23     24     25     26     27     28     29     30
+ overlap   0.984  0.985  0.992  0.986  0.993  0.995  0.998  1.000  0.998  0.998
+
+
+   alpha     31     32     33     34     35     36     37     38     39     40
+    beta     31     32     33     34     35     36     37     38     39     40
+ overlap   0.999  0.958  0.995  0.996  0.995  0.997  0.998  0.994  0.985  0.997
+
+
+   alpha     41     42     43     44     45     46     47     48     49     50
+    beta     41     42     43     44     45     46     47     48     49     50
+ overlap   0.998  0.996  0.985  0.992  0.999  0.998  0.997  0.998  0.996  0.998
+
+
+   alpha     51     52     53     54     55     56     57     58     59     60
+    beta     51     52     53     54     55     56     57     58     59     60
+ overlap   0.990  0.996  0.999  0.996  0.999  0.964  0.998  0.998  0.980  0.997
+
+
+   alpha     61     62     63     64     65     66     67     68     69     70
+    beta     61     62     63     64     65     66     67     68     69     70
+ overlap   0.998  0.997  0.997  1.000  0.999  0.998  0.999  0.998  0.995  0.999
+
+
+   alpha     71     72     73     74     75     76     77     78     79     80
+    beta     71     72     73     74     75     76     77     78     79     80
+ overlap   0.999  1.000  0.985  0.980  0.999  1.000  1.000  0.990  0.999  0.999
+
+
+   alpha     81     82     83     84     85     86     87     88     89     90
+    beta     81     82     83     84     85     86     87     88     89     90
+ overlap   0.995  0.998  0.995  0.999  0.999  0.994  0.996  0.994  0.996  0.999
+
+
+   alpha     91     92     93     94     95     96     97     98     99    100
+    beta     91     92     93     94     95     96     97     98     99    100
+ overlap   0.999  1.000  1.000  1.000  1.000  0.999  1.000  1.000  0.998  0.999
+
+
+   alpha    101    102    103    104    105    106    107    108    109    110
+    beta    101    102    103    104    105    106    107    108    109    110
+ overlap   0.995  0.999  0.991  0.997  1.000  0.988  0.997  0.999  0.999  1.000
+
+
+   alpha    111    112    113    114    115    116    117    118    119    120
+    beta    111    112    113    114    115    116    117    118    119    120
+ overlap   1.000  1.000  0.994  0.994  0.997  0.994  1.000  1.000  0.998  1.000
+
+
+   alpha    121    122    123    124    125    126    127    128    129    130
+    beta    121    122    123    124    125    126    127    128    129    130
+ overlap   1.000  0.999  1.000  0.945  1.000  0.944  1.000  0.999  1.000  1.000
+
+
+   alpha    131    132    133    134    135    136    137    138
+    beta    131    132    133    134    135    136    137    138
+ overlap   0.986  0.985  1.000  0.934  0.997  0.934  1.000  1.000
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      1.0617 (Exact =     0.0000)
+
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.13860232
+
+ moments of inertia (a.u.)
+ ------------------
+          52.862334133979           0.000000000000           0.000000000000
+           0.000000000000          46.574047797659           0.000000000000
+           0.000000000000           0.000000000000           6.288286336320
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000     -8.000000     -8.000000     16.000000
+
+     1   1 0 0     -0.000000     -0.000000     -0.000000      0.000000
+     1   0 1 0     -0.000000     -0.000000      0.000000      0.000000
+     1   0 0 1     -0.083208     -1.176219      1.093011      0.000000
+
+     2   2 0 0    -32.826521     -3.591448    -29.235074      0.000000
+     2   1 1 0      0.000000     -0.000000      0.000000      0.000000
+     2   1 0 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 2 0    -13.519128     -6.639273    -13.119317      6.239463
+     2   0 1 1      0.000000      0.000000      0.000000      0.000000
+     2   0 0 2    -14.056556    -17.805613    -24.203583     27.952640
+
+
+ Task  times  cpu:       26.3s     wall:       26.3s
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+ Summary of allocated global arrays
+-----------------------------------
+  No active global arrays
+
+
+MA_summarize_allocated_blocks: starting scan ...
+MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
+MA usage statistics:
+
+	allocation statistics:
+					      heap	     stack
+					      ----	     -----
+	current number of blocks	         0	         0
+	maximum number of blocks	        19	        19
+	current total bytes		         0	         0
+	maximum total bytes		     80136	  30181928
+	maximum total K-bytes		        81	     30182
+	maximum total M-bytes		         1	        31
+
+
+                                     CITATION
+                                     --------
+                Please cite the following reference when publishing
+                           results obtained with NWChem:
+
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+
+                                      AUTHORS
+                                      -------
+  E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
+       A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
+   H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
+    K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
+     M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
+     S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
+      V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
+        J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
+        A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
+     D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
+     B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis,
+     A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
+   H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
+    K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
+   H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
+   A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
+   R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
+   K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
+                               A. T. Wong, Z. Zhang.
+
+ Total times  cpu:       50.1s     wall:       50.1s
diff --git a/src/nwdft/include/cdft.fh b/src/nwdft/include/cdft.fh
index c26b2b5985..24173d404c 100644
--- a/src/nwdft/include/cdft.fh
+++ b/src/nwdft/include/cdft.fh
@@ -43,6 +43,7 @@ cc AJL/Begin/FDE
 cc AJL/End
       logical
      &     nodamping, nolevelshifting, nodiis, ltight, lmaxov, incore,
+     &     lmaxov_imom,
      &     XCFIT, CDFIT, store_wght, ldelley, lcfac, nlcfac, lxfac, 
      &     nlxfac, xccomb, levelshift, damp, diis, direct, oskel, 
      &     oadapt, lssw, lkeeps,trunc_neigh, lb94, cs00, bqdontcare,
@@ -69,7 +70,7 @@ c
      &     AO_bas_han, CD_bas_han, XC_bas_han,
      ,     lrchi,irchi,lrdelchi,irdelchi,
      ,     g_cdinv, g_2ceri, sic_orb_spin, sic_orb_occ, sic_orb_index,
-     ,     g_sic_dens(2), aux_ik, g_s12m,g_s12p,
+     ,     g_sic_dens(2), aux_ik, g_s12m,g_s12p, g_movecs0(2),
 cc AJL/Begin/FDE
      &     geom_fde, FD_bas_han, nbf_fde, nbf_fde_mxprim, nbf_fde_mxang,
      &     nbf_fde_mxcont, nbf_fde_mxnbf_cn, nbf_fde_mxnbf_ce, 
@@ -93,6 +94,7 @@ c
 c     Logicals
 c
      &     nodamping, nolevelshifting, nodiis, ltight, lmaxov, incore,
+     &     lmaxov_imom,
      &     XCFIT, CDFIT, store_wght, ldelley, lcfac(numfunc), 
      ,     nlcfac(numfunc),lxfac(numfunc), nlxfac(numfunc), 
      ,     xccomb(numfunc), levelshift, damp, diis, 
@@ -123,7 +125,7 @@ c
      &     AO_bas_han, CD_bas_han, XC_bas_han,
      ,     lrchi,irchi,lrdelchi,irdelchi,
      ,     g_cdinv, g_2ceri, sic_orb_spin, sic_orb_occ, sic_orb_index,
-     ,     g_sic_dens, aux_ik, g_s12m,g_s12p,
+     ,     g_sic_dens, aux_ik, g_s12m,g_s12p, g_movecs0,
 cc AJL/Begin/FDE
      &     geom_fde, FD_bas_han, nbf_fde, nbf_fde_mxprim, nbf_fde_mxang, 
      &     nbf_fde_mxcont, nbf_fde_mxnbf_cn, nbf_fde_mxnbf_ce, 
diff --git a/src/nwdft/input_dft/dft_inpana.F b/src/nwdft/input_dft/dft_inpana.F
index 0b3cb1d668..f3babe5129 100644
--- a/src/nwdft/input_dft/dft_inpana.F
+++ b/src/nwdft/input_dft/dft_inpana.F
@@ -840,6 +840,12 @@ c
             call util_print_centered
      &         (LuOut,'Convergence Information',20,.true.)
             write(LuOut,3231)hl_tol, nfock
+            if(lmaxov_imom) then
+               write(luout,'(10x,a,/)')
+     I              ' Initial Maximum Overlap Method'
+            elseif(lmaxov) then
+               write(luout,'(10x,a,/)') ' Maximum Overlap Method'
+            endif
             write(LuOut,3232)ndamp, rlshift
             asap_10c  = '  ASAP    '
             start_10c = '  start   '
diff --git a/src/nwdft/input_dft/dft_rdinput.F b/src/nwdft/input_dft/dft_rdinput.F
index d50a3376cf..81d3565eb0 100644
--- a/src/nwdft/input_dft/dft_rdinput.F
+++ b/src/nwdft/input_dft/dft_rdinput.F
@@ -172,7 +172,10 @@ c
      &   lmaxov))  lmaxov=.false.      
          if (.not. rtdb_put(rtdb, 'dft:max_ovl',
      &      mt_log, 1, lmaxov))
-     &      call errquit('dft_rdinput: rtdb_put failed', 6, RTDB_ERR)
+     &    call errquit('dft_rdinput: rtdb_put failed', 6, RTDB_ERR)
+      else
+      if (.not. rtdb_get(rtdb, 'dft:imom', mt_log, 1, lmaxov_imom))
+     &   lmaxov_imom=.false.
       endif
 c
       if (.not. rtdb_get(rtdb, 'dft:lb94', mt_log, 1,
diff --git a/src/nwdft/scf_dft/dft_canorg.F b/src/nwdft/scf_dft/dft_canorg.F
index e65bf081c6..b9ec169f31 100644
--- a/src/nwdft/scf_dft/dft_canorg.F
+++ b/src/nwdft/scf_dft/dft_canorg.F
@@ -348,14 +348,6 @@ c
       endif        
       if (nodiis)diising = .false.
 c
-      lmaxov = lmaxov_sv
-c      don't turn off max_ovl
-c      if ((lumo - homo).lt.-hl_tol.and.lmaxov)then
-c         lmaxov = .false.
-c         if (ga_nodeid().eq.0 .and. oprint)
-c     &      write(LuOut,224)homo, lumo
-c      endif
-c     
       if (oprint.and.ga_nodeid().eq.0)then         
          current_cpu = util_cpusec()
          if (nexc.le.1)then
diff --git a/src/nwdft/scf_dft/dft_conv.fh b/src/nwdft/scf_dft/dft_conv.fh
index 534841b4f1..ac2b023967 100644
--- a/src/nwdft/scf_dft/dft_conv.fh
+++ b/src/nwdft/scf_dft/dft_conv.fh
@@ -15,7 +15,7 @@ c     convergence declarations
       double precision homo, lumo, homo_lumo_gap
       double precision ssmear,rho_n
       integer ndamp_input, ndamp_def
-      logical  check_shift, lmaxov_sv
+      logical  check_shift
 c
 c     early convergence tolerances
 c
@@ -28,7 +28,7 @@ c     integer
 c     logical
      .     diising, damping, levelshifting,ldmix,
      .     keep_damp_on,keep_levl_on, keep_diis_on,
-     .      check_shift, lmaxov_sv
+     .      check_shift
 
 
 
diff --git a/src/nwdft/scf_dft/dft_diagn.F b/src/nwdft/scf_dft/dft_diagn.F
index 24dbea820b..b0850cce75 100644
--- a/src/nwdft/scf_dft/dft_diagn.F
+++ b/src/nwdft/scf_dft/dft_diagn.F
@@ -3,6 +3,7 @@ cedo#define USE_ELPA 1
       subroutine dft_diagn(levelshifting,
      ,     nmo,ncanorg,
      .     g_fock,g_s,g_movecs,g_tmp,g_svecs,
+     ,     g_movecs_old,
      ,     evals,svals,nocc,homo,lumo,toll_s,
 c
 c MN solvation models -->
@@ -31,6 +32,7 @@ c
       integer g_s   ! [in]
       integer g_movecs   ! [in]
       integer g_svecs   ! [in]
+      integer g_movecs_old ! [in]
       integer nocc ! [in]
       double precision evals(*)   ! [out]
       double precision svals(*)   ! [in]
@@ -197,7 +199,7 @@ c     of maximum overlap with previous iteration.
 c     
       if (lmaxov)then
          call dft_mxovl(ao_bas_han, evals,
-     &        g_movecst, g_movecs, g_s, g_fock,
+     &        g_movecst, g_movecs_old, g_s, g_fock,
      ,        nocc,oprint_conv_details,
      ,        homo,lumo)
       endif
diff --git a/src/nwdft/scf_dft/dft_mxovl.F b/src/nwdft/scf_dft/dft_mxovl.F
index a635fc3b79..4f13ad0f3b 100644
--- a/src/nwdft/scf_dft/dft_mxovl.F
+++ b/src/nwdft/scf_dft/dft_mxovl.F
@@ -86,12 +86,12 @@ c      if(me.eq.0) then
 c        write(*,*)' orbital order: ',(int_mb(k_ord+i-1),i=1,nbf)
 c      endif
 c
-      call ga_copy(g_evecs,g_oevecs)
+      call ga_copy(g_evecs,g_tmp)
       call dcopy(nbf,evals,1,dbl_mb(k_tmp),1)
       call dfill(nbf,0.d0,evals,1)
       do i=me+1,nbf,nproc
         ix=int_mb(k_ord+i-1)
-        call get_col(g_oevecs,nbf,ix,DBL_MB(k_scr))
+        call get_col(g_tmp,nbf,ix,DBL_MB(k_scr))
         evals(i)=dbl_mb(k_tmp+ix-1)
         call put_col(g_evecs,nbf,i,DBL_MB(k_scr))
       enddo
diff --git a/src/nwdft/scf_dft/dft_scf.F b/src/nwdft/scf_dft/dft_scf.F
index fa58048102..1dbcee2e14 100644
--- a/src/nwdft/scf_dft/dft_scf.F
+++ b/src/nwdft/scf_dft/dft_scf.F
@@ -297,7 +297,6 @@ c
       call ecce_print_module_entry('dft')
       dft_scf = .false.
       ocosmo_got_gasphase = .false.
-      lmaxov_sv = lmaxov
       oprint = util_print('information', print_low)
       oprint_info = util_print('common', print_debug)
       oprint_parm = util_print('parameters', print_default)
@@ -867,7 +866,19 @@ c     no movecs available, use svecs
       endif
       if(staticguess) llldb_out=util_statldb(llldb,rtdb)
       call dft_guessout(nmo,nbf_ao,g_gmovecs,g_movecs,ipol)
-cedo   store g_movecs for max_ovl as g_movecs0      
+      if (.not.rtdb_get(rtdb, 'dft:imom', mt_log, 1,
+     &     lmaxov_imom)) lmaxov_imom=.false.
+      if (lmaxov_imom) then
+c     store g_movecs for max_ovl as g_movecs0
+         if(.not.ga_duplicate(g_movecs(1),g_movecs0(1),'movecs0'))
+     &        call errquit('dft_scf: ga_duplicate failed',0, GA_ERR)
+         call ga_copy(g_movecs(1),g_movecs0(1))
+         if(ipol.gt.1)  then
+            if(.not.ga_duplicate(g_movecs(2),g_movecs0(2),'movecs0'))
+     &           call errquit('dft_scf: ga_duplicate failed',2,GA_ERR)
+            call ga_copy(g_movecs(2),g_movecs0(2))
+         endif
+      endif
       if (me.eq.0.and.oprint)
      &     write(LuOut,'(2x," Time after variat. SCF: ",f8.1)')
      &     util_wallsec()
@@ -1464,9 +1475,13 @@ cc AJL/End
             endif
            enddo
          endif
+         if (.not.lmaxov_imom) then
+            g_movecs0(ispin)=g_movecs(ispin)
+         endif
          call dft_diagn(levelshifting,
      ,        nmo(ispin),ncanorg,
      .        g_focks(ispin),g_s,g_movecs(ispin),g_tmp,g_svecs,
+     .        g_movecs0(ispin),
      ,        dbl_mb(k_eval(ispin)),svals,noc(ispin),
      ,        homo,lumo,toll_s,
      ,        oprint_intermediate_fock,oprint_time,
@@ -2522,7 +2537,15 @@ C
      &        ('dft_scf: could not destroy g_focks1', 0, GA_ERR)
       if (ipol.gt.1) then
          if (.not. ga_destroy(g_focks(2))) call errquit
-     &           ('dft_scf: could not destroy g_focks2', 0, GA_ERR)
+     &        ('dft_scf: could not destroy g_focks2', 0, GA_ERR)
+      if (lmaxov_imom) then
+         if (.not. ga_destroy(g_movecs0(1))) call errquit
+     &        ('dft_scf: could not destroy g_movecs01', 0, GA_ERR)
+         if (ipol.gt.1) then
+            if (.not. ga_destroy(g_movecs0(2))) call errquit
+     &           ('dft_scf: could not destroy g_movecs02', 0, GA_ERR)
+         endif
+      endif
       end if
 c
 c     == if frozen embedding ==
diff --git a/src/nwdft/so_dft/dft_scf_so.F b/src/nwdft/so_dft/dft_scf_so.F
index 142fb10a80..bd38bf1446 100644
--- a/src/nwdft/so_dft/dft_scf_so.F
+++ b/src/nwdft/so_dft/dft_scf_so.F
@@ -204,7 +204,7 @@ c
       double precision homo, lumo, homo_lumo_gap
       integer l_ir, k_ir
       logical last_time_energy
-      logical check_shift, lmaxov_sv
+      logical check_shift
       character*7 name
       character*4 scftype
       character*255 basis_name, basis_trans
@@ -273,7 +273,6 @@ c
       dft_scf_so = .false.
       lfon_occ=0
       nbf_mo = 2*nbf_ao
-      lmaxov_sv = lmaxov
       oprint = util_print('information', print_low)
       oprint_info = util_print('common', print_debug)
       oprint_parm = util_print('parameters', print_default)
@@ -2041,16 +2040,6 @@ c
 c     
       Etold = Etnew  ! store new energy
 c     
-      lmaxov = lmaxov_sv
-      if ((lumo - homo).lt.-hl_tol.and.lmaxov)then
-         lmaxov = .false.
-         if (me.eq.0 .and. oprint_conv_details)
-     &        write(LuOut,224)homo, lumo
- 224     format(10x,' HOMO = ',f6.2,' LUMO = ',f6.2,
-     &        /,10x,'Significant orbital reordering with',
-     &        ' maximum overlap',
-     &        /,10x,'turned ON.  Turning max_ovl OFF.')
-      endif
 c
       if (oprint_energy_step.and.me.eq.0)then         
          current_cpu = util_cpusec()

From 6d2b336214145131f82e1d6e1ebeaba3365ae916 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 29 Feb 2024 11:09:35 -0800
Subject: [PATCH 265/407] boron IMOM test

---
 QA/doqmtests.mpi                           |    2 +
 QA/tests/dft_boron_imom/dft_boron_imom.nw  |   39 +
 QA/tests/dft_boron_imom/dft_boron_imom.out | 3143 ++++++++++++++++++++
 3 files changed, 3184 insertions(+)
 create mode 100644 QA/tests/dft_boron_imom/dft_boron_imom.nw
 create mode 100644 QA/tests/dft_boron_imom/dft_boron_imom.out

diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi
index a4fd3e9ac6..3992cb6723 100755
--- a/QA/doqmtests.mpi
+++ b/QA/doqmtests.mpi
@@ -603,6 +603,8 @@ let "myexit+=$?"
 fi
 ./runtests.mpi.unix procs $np dft_formaldehyde_mom
 let "myexit+=$?"
+./runtests.mpi.unix procs $np dft_boron_imom
+let "myexit+=$?"
 #--- if we only want quick tests get out now!
 if [[ "$what" == "fast" ]]; then
     echo
diff --git a/QA/tests/dft_boron_imom/dft_boron_imom.nw b/QA/tests/dft_boron_imom/dft_boron_imom.nw
new file mode 100644
index 0000000000..44edf925ae
--- /dev/null
+++ b/QA/tests/dft_boron_imom/dft_boron_imom.nw
@@ -0,0 +1,39 @@
+echo
+start
+# 2 2P (2px -> 3py) state of boron
+# https://dx.doi.org/10.1021/acs.jctc.0c00502
+
+geometry 
+ symmetry c2v
+ B 0.       0.        0.
+end
+
+BASIS "ao basis" spherical
+* library aug-cc-pvtz
+END
+
+dft
+ xc hfexch
+ mult 2
+  vectors input atomic output boron_ground.mos
+end
+task dft 
+
+dft
+ max_ovl
+ mult 2
+ xc hfexch
+ vectors input boron_ground.mos swap alpha 8 3 output boron_imom.mos
+ convergence lshift 0.  density 1d-9
+end
+
+set dft:imom t
+task dft 
+
+
+dft
+ vectors input boron_ground.mos swap alpha 8 3 output boron_mom.mos
+end
+
+set dft:imom f
+task dft 
\ No newline at end of file
diff --git a/QA/tests/dft_boron_imom/dft_boron_imom.out b/QA/tests/dft_boron_imom/dft_boron_imom.out
new file mode 100644
index 0000000000..0961f60543
--- /dev/null
+++ b/QA/tests/dft_boron_imom/dft_boron_imom.out
@@ -0,0 +1,3143 @@
+ argument  1 = /home/edo/nwchem/nwchem-flaccid-fraction/QA/tests/dft_boron_imom/dft_boron_imom.nw
+  NWChem w/ OpenMP: maximum threads =    1
+
+
+
+============================== echo of input deck ==============================
+echo
+start
+# 2 2P (2px -> 3py) state of boron
+# https://dx.doi.org/10.1021/acs.jctc.0c00502
+
+geometry
+ symmetry c2v
+ B 0.       0.        0.
+end
+
+BASIS "ao basis" spherical
+* library aug-cc-pvtz
+END
+
+dft
+ xc hfexch
+ mult 2
+  vectors input atomic output boron_ground.mos
+end
+task dft
+
+dft
+ max_ovl
+ mult 2
+ xc hfexch
+ vectors input boron_ground.mos swap alpha 8 3 output boron_imom.mos
+ convergence lshift 0.  density 1d-9
+end
+
+set dft:imom t
+task dft
+
+
+dft
+ vectors input boron_ground.mos swap alpha 8 3 output boron_mom.mos
+end
+
+set dft:imom f
+task dft
+================================================================================
+
+
+                                         
+                                         
+
+
+             Northwest Computational Chemistry Package (NWChem) 7.2.1
+             --------------------------------------------------------
+
+
+                    Environmental Molecular Sciences Laboratory
+                       Pacific Northwest National Laboratory
+                                Richland, WA 99352
+
+                              Copyright (c) 1994-2022
+                       Pacific Northwest National Laboratory
+                            Battelle Memorial Institute
+
+             NWChem is an open-source computational chemistry package
+                        distributed under the terms of the
+                      Educational Community License (ECL) 2.0
+             A copy of the license is included with this distribution
+                              in the LICENSE.TXT file
+
+                                  ACKNOWLEDGMENT
+                                  --------------
+
+            This software and its documentation were developed at the
+            EMSL at Pacific Northwest National Laboratory, a multiprogram
+            national laboratory, operated for the U.S. Department of Energy
+            by Battelle under Contract Number DE-AC05-76RL01830. Support
+            for this work was provided by the Department of Energy Office
+            of Biological and Environmental Research, Office of Basic
+            Energy Sciences, and the Office of Advanced Scientific Computing.
+
+
+           Job information
+           ---------------
+
+    hostname        = mica
+    program         = /home/edo/nwchem/nwchem-flaccid-fraction/bin/LINUX64/nwchem
+    date            = Thu Feb 29 11:08:09 2024
+
+    compiled        = Wed_Feb_28_17:24:33_2024
+    source          = /home/edo/nwchem/nwchem-flaccid-fraction
+    nwchem branch   = 7.2.1
+    nwchem revision = v7.2.0-beta1-1016-g1539d432fc
+    ga revision     = 5.8.0
+    use scalapack   = T
+    input           = /home/edo/nwchem/nwchem-flaccid-fraction/QA/tests/dft_boron_imom/dft_boron_imom.nw
+    prefix          = dft_boron_imom.
+    data base       = ./dft_boron_imom.db
+    status          = startup
+    nproc           =        1
+    time left       =     -1s
+
+
+
+           Memory information
+           ------------------
+
+    heap     =     26214400 doubles =      200.0 Mbytes
+    stack    =     26214397 doubles =      200.0 Mbytes
+    global   =     52428800 doubles =      400.0 Mbytes (distinct from heap & stack)
+    total    =    104857597 doubles =      800.0 Mbytes
+    verify   = yes
+    hardfail = no 
+
+
+           Directory information
+           ---------------------
+
+  0 permanent = .
+  0 scratch   = .
+
+
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+ Scaling coordinates for geometry "geometry" by  1.889725989
+ (inverse scale =  0.529177249)
+
+
+
+                             Geometry "geometry" -> ""
+                             -------------------------
+
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 B                    5.0000     0.00000000     0.00000000     0.00000000
+
+      Atomic Mass 
+      ----------- 
+
+      B                 11.009310
+
+
+ Effective nuclear repulsion energy (a.u.)       0.0000000000
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+
+      Symmetry information
+      --------------------
+
+ Group name             C2v       
+ Group number             16
+ Group order               4
+ No. of unique centers     1
+
+      Symmetry unique atoms
+
+     1
+
+
+            XYZ format geometry
+            -------------------
+     1
+ geometry
+ B                     0.00000000     0.00000000     0.00000000
+
+
+
+ Summary of "ao basis" -> "" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ *                        aug-cc-pvtz                 on all atoms 
+
+
+  xc_inp: hfexch multiplicative factor not found.
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                      Basis "ao basis" -> "ao basis" (spherical)
+                      -----
+  B (Boron)
+  ---------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  5.47300000E+03  0.000555
+  1 S  8.20900000E+02  0.004291
+  1 S  1.86800000E+02  0.021949
+  1 S  5.28300000E+01  0.084441
+  1 S  1.70800000E+01  0.238557
+  1 S  5.99900000E+00  0.435072
+  1 S  2.20800000E+00  0.341955
+  1 S  2.41500000E-01 -0.009545
+
+  2 S  5.47300000E+03 -0.000112
+  2 S  8.20900000E+02 -0.000868
+  2 S  1.86800000E+02 -0.004484
+  2 S  5.28300000E+01 -0.017683
+  2 S  1.70800000E+01 -0.053639
+  2 S  5.99900000E+00 -0.119005
+  2 S  2.20800000E+00 -0.165824
+  2 S  2.41500000E-01  0.595981
+
+  3 S  5.87900000E-01  1.000000
+
+  4 S  8.61000000E-02  1.000000
+
+  5 S  2.91400000E-02  1.000000
+
+  6 P  1.20500000E+01  0.013118
+  6 P  2.61300000E+00  0.079896
+  6 P  7.47500000E-01  0.277275
+
+  7 P  2.38500000E-01  1.000000
+
+  8 P  7.69800000E-02  1.000000
+
+  9 P  2.09600000E-02  1.000000
+
+ 10 D  6.61000000E-01  1.000000
+
+ 11 D  1.99000000E-01  1.000000
+
+ 12 D  6.04000000E-02  1.000000
+
+ 13 F  4.90000000E-01  1.000000
+
+ 14 F  1.63000000E-01  1.000000
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ B                        aug-cc-pvtz               14       46   5s4p3d2f
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ B                        aug-cc-pvtz               14       46   5s4p3d2f
+
+
+      Symmetry analysis of basis
+      --------------------------
+
+        a1         19
+        a2          5
+        b1         11
+        b2         11
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     1
+          No. of electrons :     5
+           Alpha electrons :     3
+            Beta electrons :     2
+          Charge           :     0
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          AO basis - number of functions:    46
+                     number of shells:    14
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                     Hartree-Fock (Exact) Exchange  1.000          
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+      Superposition of Atomic Density Guess
+      -------------------------------------
+
+ Sum of atomic energies:         -24.53449978
+
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =     -24.358763
+ 1-e energy   =     -32.376193
+ 2-e energy   =       8.017430
+ HOMO         =      -0.001379
+ LUMO         =      -0.001379
+
+
+ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+ Warning - the HOMO and LUMO are degenerate and you are using symmetry.
+ This can lead to non-variational energies and poor convergence.
+ Modify the initial guess, or use an open-shell wavefunction, or turn
+ off symmetry.
+ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+
+
+   Symmetry analysis of molecular orbitals - initial alpha
+   -------------------------------------------------------
+
+
+ !! scf_movecs_sym_adapt:   41 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:   40 vectors were symmetry contaminated
+
+  Numbering of irreducible representations: 
+
+     1 a1          2 a2          3 b1          4 b2      
+
+  Orbital symmetries:
+
+     1 a1          2 a1          3 b1          4 b2          5 a1      
+     6 a1          7 b1          8 b2          9 a1         10 a1      
+    11 a1         12 b2         13 a2      
+
+
+   Symmetry analysis of molecular orbitals - initial beta
+   ------------------------------------------------------
+
+
+ !! scf_movecs_sym_adapt:   41 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:   40 vectors were symmetry contaminated
+
+  Numbering of irreducible representations: 
+
+     1 a1          2 a2          3 b1          4 b2      
+
+  Orbital symmetries:
+
+     1 a1          2 a1          3 b1          4 b2          5 a1      
+     6 a1          7 b1          8 b2          9 a1         10 a1      
+    11 a1         12 b2         13 a2      
+
+   Time after variat. SCF:      0.2
+   Time prior to 1st pass:      0.2
+
+ !! scf_movecs_sym_adapt:   32 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:   32 vectors were symmetry contaminated
+
+
+ !! scf_movecs_sym_adapt:   22 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:   22 vectors were symmetry contaminated
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       26.21            26212440
+          Stack Space remaining (MW):       26.21            26213916
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -24.4800253006 -2.45D+01  6.06D-03  2.35D-02     0.3
+                                                     1.54D-03  4.67D-03
+
+ !! scf_movecs_sym_adapt:   32 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:   30 vectors were symmetry contaminated
+
+
+ !! scf_movecs_sym_adapt:   22 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:   20 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     2    -24.5217884924 -4.18D-02  2.33D-03  4.81D-03     0.3
+                                                     8.19D-04  1.40D-03
+
+ !! scf_movecs_sym_adapt:   24 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:   16 vectors were symmetry contaminated
+
+
+ !! scf_movecs_sym_adapt:   20 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:   14 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     3    -24.5295754720 -7.79D-03  1.89D-03  1.16D-03     0.4
+                                                     1.05D-03  4.78D-04
+
+ !! scf_movecs_sym_adapt:   16 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    8 vectors were symmetry contaminated
+
+
+ !! scf_movecs_sym_adapt:   18 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:   12 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     4    -24.5320868941 -2.51D-03  3.24D-04  5.10D-05     0.5
+                                                     1.84D-04  1.76D-05
+
+ !! scf_movecs_sym_adapt:   16 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:   12 vectors were symmetry contaminated
+
+
+ !! scf_movecs_sym_adapt:   20 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:   16 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     5    -24.5321631225 -7.62D-05  9.88D-05  2.22D-06     0.5
+                                                     1.10D-04  5.03D-06
+
+ !! scf_movecs_sym_adapt:   20 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:   12 vectors were symmetry contaminated
+
+
+ !! scf_movecs_sym_adapt:   18 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:   12 vectors were symmetry contaminated
+
+  Resetting Diis
+ d= 0,ls=0.0,diis     6    -24.5321713859 -8.26D-06  1.42D-05  1.09D-07     0.6
+                                                     1.24D-05  6.05D-08
+
+ !! scf_movecs_sym_adapt:   20 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:   18 vectors were symmetry contaminated
+
+
+ !! scf_movecs_sym_adapt:   20 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:   14 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     7    -24.5321715283 -1.42D-07  1.74D-06  2.00D-09     0.7
+                                                     4.01D-07  2.60D-10
+
+
+         Total DFT energy =      -24.532171528273
+      One electron energy =      -32.365433186348
+           Coulomb energy =       11.602111652558
+    Exchange-Corr. energy =       -3.768849994483
+ Nuclear repulsion energy =        0.000000000000
+
+ Numeric. integr. density =        0.000000000000
+
+     Total iterative time =      0.4s
+
+
+
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1                2.0          2.0
+                     a2                0.0          0.0
+                     b1                1.0          0.0
+                     b2                0.0          0.0
+
+
+                    DFT Final Alpha Molecular Orbital Analysis
+                    ------------------------------------------
+
+ Vector    1  Occ=1.000000D+00  E=-7.701729D+00  Symmetry=a1
+              MO Center=  9.1D-25, -1.0D-26,  1.9D-19, r^2= 4.0D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.979333  1 B  s                  3      0.038646  1 B  s          
+
+ Vector    2  Occ=1.000000D+00  E=-5.453998D-01  Symmetry=a1
+              MO Center=  2.9D-16, -8.7D-17,  1.2D-16, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.589301  1 B  s                  4      0.386871  1 B  s          
+     3      0.124323  1 B  s                 27      0.031713  1 B  d  2       
+
+ Vector    3  Occ=1.000000D+00  E=-3.184818D-01  Symmetry=b1
+              MO Center= -5.8D-16, -3.6D-16,  4.2D-17, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.513714  1 B  px                 6      0.338619  1 B  px         
+    12      0.335614  1 B  px         
+
+ Vector    4  Occ=0.000000D+00  E= 2.484034D-02  Symmetry=a1
+              MO Center=  2.7D-32, -6.6D-33, -3.0D-15, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.716102  1 B  pz                11      0.234288  1 B  pz         
+    14      0.198805  1 B  pz                 8      0.138304  1 B  pz         
+
+ Vector    5  Occ=0.000000D+00  E= 2.484034D-02  Symmetry=b2
+              MO Center=  2.6D-31,  8.7D-17, -1.4D-16, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.716102  1 B  py                10      0.234288  1 B  py         
+    13      0.198805  1 B  py                 7      0.138304  1 B  py         
+
+ Vector    6  Occ=0.000000D+00  E= 5.910935D-02  Symmetry=b1
+              MO Center=  8.6D-15, -7.5D-16, -1.6D-16, r^2= 2.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      1.182620  1 B  px                12     -0.401276  1 B  px         
+     6     -0.082595  1 B  px                 9     -0.041451  1 B  px         
+
+ Vector    7  Occ=0.000000D+00  E= 6.568609D-02  Symmetry=a1
+              MO Center= -8.0D-15,  3.1D-15,  1.4D-15, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      1.638219  1 B  s                  4     -1.068183  1 B  s          
+     1      0.061029  1 B  s                  3     -0.031507  1 B  s          
+     2     -0.027680  1 B  s                 32     -0.027274  1 B  d  2       
+
+ Vector    8  Occ=0.000000D+00  E= 8.848721D-02  Symmetry=b2
+              MO Center=  2.9D-29, -3.1D-15, -9.6D-16, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.990806  1 B  py                13     -0.835544  1 B  py         
+     7     -0.203811  1 B  py                10     -0.199701  1 B  py         
+
+ Vector    9  Occ=0.000000D+00  E= 8.848721D-02  Symmetry=a1
+              MO Center= -1.1D-31, -2.5D-31,  4.7D-16, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.990806  1 B  pz                14     -0.835544  1 B  pz         
+     8     -0.203811  1 B  pz                11     -0.199701  1 B  pz         
+
+ Vector   10  Occ=0.000000D+00  E= 1.881610D-01  Symmetry=a1
+              MO Center= -1.7D-29,  1.3D-32,  1.2D-15, r^2= 8.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.919686  1 B  d  0              32      0.530981  1 B  d  2       
+    25     -0.110043  1 B  d  0              27     -0.063533  1 B  d  2       
+    20      0.031279  1 B  d  0       
+
+ Vector   11  Occ=0.000000D+00  E= 1.881610D-01  Symmetry=b2
+              MO Center= -8.7D-33,  2.2D-31,  1.9D-15, r^2= 8.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29      1.061962  1 B  d -1              24     -0.127067  1 B  d -1       
+    19      0.036118  1 B  d -1       
+
+ Vector   12  Occ=0.000000D+00  E= 1.890514D-01  Symmetry=b1
+              MO Center= -1.4D-32, -1.9D-33, -2.3D-16, r^2= 8.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.052844  1 B  d  1              26     -0.109192  1 B  d  1       
+    21      0.039237  1 B  d  1       
+
+ Vector   13  Occ=0.000000D+00  E= 1.890514D-01  Symmetry=a2
+              MO Center=  2.2D-32,  7.7D-16,  6.2D-16, r^2= 8.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      1.052844  1 B  d -2              23     -0.109192  1 B  d -2       
+    18      0.039237  1 B  d -2       
+
+ Vector   14  Occ=0.000000D+00  E= 1.897693D-01  Symmetry=a1
+              MO Center= -2.3D-16,  1.3D-22,  1.0D-16, r^2= 8.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.909150  1 B  d  2              30     -0.524898  1 B  d  0       
+    27     -0.090977  1 B  d  2               4     -0.055270  1 B  s          
+     5      0.053960  1 B  s                 25      0.052526  1 B  d  0       
+    22      0.034316  1 B  d  2       
+
+ Vector   15  Occ=0.000000D+00  E= 3.451676D-01  Symmetry=b1
+              MO Center= -3.9D-18,  4.8D-18,  4.4D-16, r^2= 7.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.629681  1 B  px                 9     -0.927634  1 B  px         
+    15     -0.619254  1 B  px                 6     -0.215067  1 B  px         
+
+ Vector   16  Occ=0.000000D+00  E= 3.910295D-01  Symmetry=b2
+              MO Center= -3.8D-33,  4.8D-23, -3.7D-16, r^2= 5.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      1.498726  1 B  py                10     -1.084728  1 B  py         
+    16     -0.540313  1 B  py                 7     -0.249477  1 B  py         
+
+ Vector   17  Occ=0.000000D+00  E= 3.910295D-01  Symmetry=a1
+              MO Center=  5.5D-32, -1.5D-34, -2.3D-17, r^2= 5.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      1.498726  1 B  pz                11     -1.084728  1 B  pz         
+    17     -0.540313  1 B  pz                 8     -0.249477  1 B  pz         
+
+ Vector   18  Occ=0.000000D+00  E= 5.060970D-01  Symmetry=a1
+              MO Center= -2.0D-16, -4.9D-23, -4.3D-17, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      2.834761  1 B  s                  2     -1.679501  1 B  s          
+     5     -1.187033  1 B  s                  1     -0.558989  1 B  s          
+     3     -0.352179  1 B  s                 27     -0.051217  1 B  d  2       
+    25      0.029570  1 B  d  0              32      0.028472  1 B  d  2       
+
+ Vector   19  Occ=0.000000D+00  E= 6.528460D-01  Symmetry=a1
+              MO Center=  1.4D-16,  1.2D-21,  1.8D-16, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      1.051890  1 B  d  2              25     -0.607309  1 B  d  0       
+    32     -0.526054  1 B  d  2              30      0.303717  1 B  d  0       
+     4      0.123294  1 B  s                  2     -0.111196  1 B  s          
+     5     -0.056958  1 B  s                  1     -0.030670  1 B  s          
+
+ Vector   20  Occ=0.000000D+00  E= 6.553915D-01  Symmetry=a2
+              MO Center=  6.0D-32,  3.3D-16,  6.2D-15, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      1.219192  1 B  d -2              28     -0.604498  1 B  d -2       
+    18     -0.028703  1 B  d -2       
+
+ Vector   21  Occ=0.000000D+00  E= 6.553915D-01  Symmetry=b1
+              MO Center= -6.8D-34, -1.8D-32, -1.2D-14, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      1.219192  1 B  d  1              31     -0.604498  1 B  d  1       
+    21     -0.028703  1 B  d  1       
+
+ Vector   22  Occ=0.000000D+00  E= 6.663393D-01  Symmetry=a1
+              MO Center= -1.7D-33,  5.7D-15,  5.8D-15, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    43      0.835924  1 B  f  0              45      0.647504  1 B  f  2       
+    36     -0.094774  1 B  f  0              38     -0.073411  1 B  f  2       
+
+ Vector   23  Occ=0.000000D+00  E= 6.663393D-01  Symmetry=b2
+              MO Center=  5.5D-28, -2.1D-18, -4.5D-13, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      1.023794  1 B  f -1              40      0.264342  1 B  f -3       
+    35     -0.116074  1 B  f -1              33     -0.029970  1 B  f -3       
+
+ Vector   24  Occ=0.000000D+00  E= 6.672704D-01  Symmetry=a1
+              MO Center= -1.0D-25,  2.1D-18, -2.7D-15, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      1.062513  1 B  d  0              27      0.613442  1 B  d  2       
+    30     -0.511047  1 B  d  0              32     -0.295053  1 B  d  2       
+    20     -0.036889  1 B  d  0       
+
+ Vector   25  Occ=0.000000D+00  E= 6.672704D-01  Symmetry=b2
+              MO Center= -2.3D-14, -5.7D-15,  4.4D-13, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.226884  1 B  d -1              29     -0.590106  1 B  d -1       
+    19     -0.042596  1 B  d -1       
+
+ Vector   26  Occ=0.000000D+00  E= 6.725492D-01  Symmetry=a2
+              MO Center=  2.3D-14,  1.1D-30, -6.8D-15, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    41      1.056728  1 B  f -2              34     -0.118406  1 B  f -2       
+
+ Vector   27  Occ=0.000000D+00  E= 6.725492D-01  Symmetry=b1
+              MO Center=  1.0D-25,  5.6D-31,  1.2D-14, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.835417  1 B  f  1              46      0.647111  1 B  f  3       
+    37     -0.093608  1 B  f  1              39     -0.072509  1 B  f  3       
+
+ Vector   28  Occ=0.000000D+00  E= 6.762681D-01  Symmetry=a1
+              MO Center= -8.0D-25,  1.3D-17, -3.2D-15, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      0.834924  1 B  f  2              43     -0.646730  1 B  f  0       
+    38     -0.092799  1 B  f  2              36      0.071881  1 B  f  0       
+    14      0.027476  1 B  pz         
+
+ Vector   29  Occ=0.000000D+00  E= 6.762681D-01  Symmetry=b2
+              MO Center=  1.1D-16,  1.3D-20,  6.5D-15, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      1.022569  1 B  f -3              42     -0.264026  1 B  f -1       
+    33     -0.113655  1 B  f -3              35      0.029345  1 B  f -1       
+    13      0.027476  1 B  py         
+
+ Vector   30  Occ=0.000000D+00  E= 6.774827D-01  Symmetry=b1
+              MO Center=  1.8D-20, -1.9D-23, -7.6D-17, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      0.834800  1 B  f  3              44     -0.646633  1 B  f  1       
+    39     -0.092525  1 B  f  3              37      0.071670  1 B  f  1       
+    12     -0.028913  1 B  px         
+
+ Vector   31  Occ=0.000000D+00  E= 1.523045D+00  Symmetry=b1
+              MO Center=  1.2D-20,  1.7D-24, -4.5D-16, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.597986  1 B  px                 6     -1.296484  1 B  px         
+    12     -0.857302  1 B  px                15      0.245920  1 B  px         
+
+ Vector   32  Occ=0.000000D+00  E= 1.550609D+00  Symmetry=b2
+              MO Center=  8.2D-36,  1.9D-22, -5.3D-17, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      1.551855  1 B  py                 7     -1.313673  1 B  py         
+    13     -0.825084  1 B  py                16      0.237143  1 B  py         
+
+ Vector   33  Occ=0.000000D+00  E= 1.550609D+00  Symmetry=a1
+              MO Center=  1.9D-32, -1.6D-23,  6.2D-17, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.551855  1 B  pz                 8     -1.313673  1 B  pz         
+    14     -0.825084  1 B  pz                17      0.237143  1 B  pz         
+
+ Vector   34  Occ=0.000000D+00  E= 2.116917D+00  Symmetry=a1
+              MO Center= -1.7D-17,  3.7D-22,  1.4D-17, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.073468  1 B  d  2              27     -0.723724  1 B  d  2       
+    20     -0.619767  1 B  d  0              25      0.417843  1 B  d  0       
+    32      0.239090  1 B  d  2              30     -0.138039  1 B  d  0       
+     2     -0.028788  1 B  s          
+
+ Vector   35  Occ=0.000000D+00  E= 2.118209D+00  Symmetry=b1
+              MO Center=  4.7D-25, -2.4D-32,  2.2D-16, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      1.239635  1 B  d  1              26     -0.831389  1 B  d  1       
+    31      0.274854  1 B  d  1       
+
+ Vector   36  Occ=0.000000D+00  E= 2.118209D+00  Symmetry=a2
+              MO Center= -1.1D-16, -5.0D-24, -1.7D-16, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.239635  1 B  d -2              23     -0.831389  1 B  d -2       
+    28      0.274854  1 B  d -2       
+
+ Vector   37  Occ=0.000000D+00  E= 2.122974D+00  Symmetry=a1
+              MO Center= -5.7D-31,  8.6D-22, -1.2D-16, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.073291  1 B  d  0              25     -0.707903  1 B  d  0       
+    22      0.619665  1 B  d  2              27     -0.408708  1 B  d  2       
+    30      0.234714  1 B  d  0              32      0.135512  1 B  d  2       
+
+ Vector   38  Occ=0.000000D+00  E= 2.122974D+00  Symmetry=b2
+              MO Center= -2.2D-32, -7.4D-25,  1.0D-15, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      1.239330  1 B  d -1              24     -0.817416  1 B  d -1       
+    29      0.271024  1 B  d -1       
+
+ Vector   39  Occ=0.000000D+00  E= 2.202108D+00  Symmetry=b2
+              MO Center= -5.9D-34, -4.5D-25, -1.7D-17, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.129444  1 B  f -1              42     -0.490881  1 B  f -1       
+    33      0.291621  1 B  f -3              40     -0.126745  1 B  f -3       
+
+ Vector   40  Occ=0.000000D+00  E= 2.202108D+00  Symmetry=a1
+              MO Center= -1.9D-32,  1.6D-17, -2.5D-16, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.922187  1 B  f  0              38      0.714323  1 B  f  2       
+    43     -0.400802  1 B  f  0              45     -0.310460  1 B  f  2       
+
+ Vector   41  Occ=0.000000D+00  E= 2.211754D+00  Symmetry=a2
+              MO Center=  1.9D-17,  1.8D-32,  1.2D-16, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.166636  1 B  f -2              41     -0.508315  1 B  f -2       
+
+ Vector   42  Occ=0.000000D+00  E= 2.211754D+00  Symmetry=b1
+              MO Center= -4.8D-30, -3.5D-32, -1.1D-16, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.922306  1 B  f  1              39      0.714415  1 B  f  3       
+    44     -0.401858  1 B  f  1              46     -0.311278  1 B  f  3       
+
+ Vector   43  Occ=0.000000D+00  E= 2.217446D+00  Symmetry=a1
+              MO Center=  8.5D-34,  1.0D-20,  4.3D-17, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    38      0.922363  1 B  f  2              36     -0.714459  1 B  f  0       
+    45     -0.402543  1 B  f  2              43      0.311809  1 B  f  0       
+
+ Vector   44  Occ=0.000000D+00  E= 2.217446D+00  Symmetry=b2
+              MO Center= -7.7D-33, -3.7D-22, -9.0D-16, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.129659  1 B  f -3              40     -0.493013  1 B  f -3       
+    35     -0.291677  1 B  f -1              42      0.127295  1 B  f -1       
+
+ Vector   45  Occ=0.000000D+00  E= 2.219326D+00  Symmetry=b1
+              MO Center=  4.0D-21, -9.1D-34, -1.4D-17, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.922381  1 B  f  3              37     -0.714473  1 B  f  1       
+    46     -0.402782  1 B  f  3              44      0.311994  1 B  f  1       
+
+ Vector   46  Occ=0.000000D+00  E= 3.173757D+00  Symmetry=a1
+              MO Center=  2.9D-18, -6.0D-26, -1.3D-16, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      3.591677  1 B  s                  3     -2.566343  1 B  s          
+     1      2.484755  1 B  s                  4     -2.293310  1 B  s          
+     5      0.735227  1 B  s          
+
+
+                     DFT Final Beta Molecular Orbital Analysis
+                     -----------------------------------------
+
+ Vector    1  Occ=1.000000D+00  E=-7.686746D+00  Symmetry=a1
+              MO Center= -1.1D-27, -6.8D-27,  2.2D-19, r^2= 4.0D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.981117  1 B  s                  3      0.035535  1 B  s          
+
+ Vector    2  Occ=1.000000D+00  E=-4.465527D-01  Symmetry=a1
+              MO Center= -1.6D-16, -2.5D-16, -4.2D-16, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.551321  1 B  s                  4      0.422041  1 B  s          
+     3      0.114167  1 B  s                 27     -0.026981  1 B  d  2       
+
+ Vector    3  Occ=0.000000D+00  E= 2.922146D-02  Symmetry=b2
+              MO Center= -5.5D-33,  2.5D-16, -4.2D-16, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.792274  1 B  py                10      0.203360  1 B  py         
+    13      0.144126  1 B  py                 7      0.116332  1 B  py         
+
+ Vector    4  Occ=0.000000D+00  E= 2.922146D-02  Symmetry=a1
+              MO Center= -1.2D-32,  8.1D-33,  4.2D-15, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.792274  1 B  pz                11      0.203360  1 B  pz         
+    14      0.144126  1 B  pz                 8      0.116332  1 B  pz         
+
+ Vector    5  Occ=0.000000D+00  E= 4.389597D-02  Symmetry=b1
+              MO Center=  3.6D-15, -4.7D-16, -1.7D-15, r^2= 1.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.989405  1 B  px                 9      0.134361  1 B  px         
+     6      0.060661  1 B  px                12     -0.055451  1 B  px         
+
+ Vector    6  Occ=0.000000D+00  E= 7.051179D-02  Symmetry=a1
+              MO Center= -3.2D-15,  8.4D-17, -3.8D-15, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      1.659844  1 B  s                  4     -1.133246  1 B  s          
+     1      0.070026  1 B  s                 32     -0.041227  1 B  d  2       
+     3     -0.026425  1 B  s          
+
+ Vector    7  Occ=0.000000D+00  E= 9.599415D-02  Symmetry=b2
+              MO Center=  2.2D-31, -8.4D-17,  1.4D-17, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16     -0.938169  1 B  py                13      0.884829  1 B  py         
+     7      0.207407  1 B  py                10      0.194095  1 B  py         
+
+ Vector    8  Occ=0.000000D+00  E= 9.599415D-02  Symmetry=a1
+              MO Center= -4.2D-31,  5.5D-33,  7.4D-16, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17     -0.938169  1 B  pz                14      0.884829  1 B  pz         
+     8      0.207407  1 B  pz                11      0.194095  1 B  pz         
+
+ Vector    9  Occ=0.000000D+00  E= 1.312319D-01  Symmetry=b1
+              MO Center= -7.8D-20,  1.1D-18,  4.9D-17, r^2= 7.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.995126  1 B  px                15     -0.753680  1 B  px         
+     6      0.215710  1 B  px                 9      0.156783  1 B  px         
+
+ Vector   10  Occ=0.000000D+00  E= 1.883500D-01  Symmetry=a1
+              MO Center=  2.1D-29, -3.0D-31, -7.2D-16, r^2= 8.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.920066  1 B  d  0              32      0.531200  1 B  d  2       
+    25     -0.110805  1 B  d  0              27     -0.063973  1 B  d  2       
+    20      0.031169  1 B  d  0       
+
+ Vector   11  Occ=0.000000D+00  E= 1.883500D-01  Symmetry=b2
+              MO Center= -1.8D-31, -4.6D-34,  8.6D-16, r^2= 8.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29      1.062401  1 B  d -1              24     -0.127946  1 B  d -1       
+    19      0.035991  1 B  d -1       
+
+ Vector   12  Occ=0.000000D+00  E= 1.971419D-01  Symmetry=a2
+              MO Center=  4.4D-32,  4.7D-16, -2.4D-16, r^2= 8.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      1.070096  1 B  d -2              23     -0.144203  1 B  d -2       
+    18      0.036824  1 B  d -2       
+
+ Vector   13  Occ=0.000000D+00  E= 1.971419D-01  Symmetry=b1
+              MO Center=  2.0D-32, -8.9D-33,  1.4D-15, r^2= 8.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.070096  1 B  d  1              26     -0.144203  1 B  d  1       
+    21      0.036824  1 B  d  1       
+
+ Vector   14  Occ=0.000000D+00  E= 2.003991D-01  Symmetry=a1
+              MO Center=  2.4D-17, -1.9D-22,  1.1D-17, r^2= 8.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.928021  1 B  d  2              30     -0.535793  1 B  d  0       
+    27     -0.129790  1 B  d  2               5      0.087638  1 B  s          
+     4     -0.084041  1 B  s                 25      0.074934  1 B  d  0       
+     2      0.039182  1 B  s                 22      0.031757  1 B  d  2       
+
+ Vector   15  Occ=0.000000D+00  E= 4.006672D-01  Symmetry=b2
+              MO Center=  7.0D-34,  1.2D-22,  5.5D-17, r^2= 5.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      1.478885  1 B  py                10     -1.098207  1 B  py         
+    16     -0.528402  1 B  py                 7     -0.251322  1 B  py         
+
+ Vector   16  Occ=0.000000D+00  E= 4.006672D-01  Symmetry=a1
+              MO Center=  1.2D-31,  1.7D-34,  3.9D-16, r^2= 5.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      1.478885  1 B  pz                11     -1.098207  1 B  pz         
+    17     -0.528402  1 B  pz                 8     -0.251322  1 B  pz         
+
+ Vector   17  Occ=0.000000D+00  E= 4.385416D-01  Symmetry=b1
+              MO Center=  2.5D-19,  2.0D-17,  1.6D-16, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.419845  1 B  px                 9     -1.123160  1 B  px         
+    15     -0.491995  1 B  px                 6     -0.259183  1 B  px         
+
+ Vector   18  Occ=0.000000D+00  E= 5.299526D-01  Symmetry=a1
+              MO Center= -2.8D-16, -8.3D-24, -4.5D-16, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      2.813235  1 B  s                  2     -1.711609  1 B  s          
+     5     -1.157330  1 B  s                  1     -0.570134  1 B  s          
+     3     -0.344558  1 B  s                 27     -0.047875  1 B  d  2       
+    32      0.034508  1 B  d  2              25      0.027641  1 B  d  0       
+
+ Vector   19  Occ=0.000000D+00  E= 6.662887D-01  Symmetry=a1
+              MO Center=  4.3D-28,  8.3D-16,  3.2D-15, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    43      0.835965  1 B  f  0              45      0.647536  1 B  f  2       
+    36     -0.094867  1 B  f  0              38     -0.073484  1 B  f  2       
+
+ Vector   20  Occ=0.000000D+00  E= 6.662887D-01  Symmetry=b2
+              MO Center= -7.6D-28,  1.4D-19,  7.0D-14, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      1.023844  1 B  f -1              40      0.264355  1 B  f -3       
+    35     -0.116188  1 B  f -1              33     -0.030000  1 B  f -3       
+
+ Vector   21  Occ=0.000000D+00  E= 6.695909D-01  Symmetry=a1
+              MO Center= -3.3D-20, -1.4D-19, -2.9D-15, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      1.063494  1 B  d  0              27      0.614009  1 B  d  2       
+    30     -0.510663  1 B  d  0              32     -0.294831  1 B  d  2       
+    20     -0.038489  1 B  d  0       
+
+ Vector   22  Occ=0.000000D+00  E= 6.695909D-01  Symmetry=b2
+              MO Center= -7.2D-15, -8.3D-16, -7.5D-14, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.228018  1 B  d -1              29     -0.589663  1 B  d -1       
+    19     -0.044443  1 B  d -1       
+
+ Vector   23  Occ=0.000000D+00  E= 6.806829D-01  Symmetry=b1
+              MO Center=  3.3D-20, -2.0D-27, -4.9D-15, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.837223  1 B  f  1              46      0.648510  1 B  f  3       
+    37     -0.097772  1 B  f  1              39     -0.075734  1 B  f  3       
+
+ Vector   24  Occ=0.000000D+00  E= 6.806829D-01  Symmetry=a2
+              MO Center=  7.2D-15, -2.5D-28, -5.7D-15, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    41      1.059012  1 B  f -2              34     -0.123672  1 B  f -2       
+
+ Vector   25  Occ=0.000000D+00  E= 6.896803D-01  Symmetry=a1
+              MO Center= -1.1D-23, -2.2D-19,  6.7D-16, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      0.837735  1 B  f  2              43     -0.648906  1 B  f  0       
+    38     -0.099573  1 B  f  2              36      0.077129  1 B  f  0       
+    14      0.038519  1 B  pz         
+
+ Vector   26  Occ=0.000000D+00  E= 6.896803D-01  Symmetry=b2
+              MO Center=  2.6D-17, -7.7D-22,  3.9D-15, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      1.026011  1 B  f -3              42     -0.264915  1 B  f -1       
+    33     -0.121951  1 B  f -3              13      0.038519  1 B  py         
+    35      0.031488  1 B  f -1       
+
+ Vector   27  Occ=0.000000D+00  E= 6.927665D-01  Symmetry=b1
+              MO Center= -8.0D-22, -1.3D-19,  5.5D-16, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      0.837848  1 B  f  3              44     -0.648995  1 B  f  1       
+    39     -0.100213  1 B  f  3              37      0.077625  1 B  f  1       
+    12     -0.047341  1 B  px         
+
+ Vector   28  Occ=0.000000D+00  E= 6.986644D-01  Symmetry=a2
+              MO Center= -2.6D-17,  1.2D-19,  5.8D-15, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      1.231128  1 B  d -2              28     -0.577300  1 B  d -2       
+    18     -0.051436  1 B  d -2       
+
+ Vector   29  Occ=0.000000D+00  E= 6.986644D-01  Symmetry=b1
+              MO Center=  1.1D-23, -1.3D-31,  4.3D-15, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      1.231128  1 B  d  1              31     -0.577300  1 B  d  1       
+    21     -0.051436  1 B  d  1       
+
+ Vector   30  Occ=0.000000D+00  E= 7.098093D-01  Symmetry=a1
+              MO Center=  1.0D-17, -9.8D-24, -3.4D-16, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      1.065784  1 B  d  2              25     -0.615331  1 B  d  0       
+    32     -0.495195  1 B  d  2              30      0.285901  1 B  d  0       
+     4      0.123677  1 B  s                  5     -0.052494  1 B  s          
+     2     -0.049400  1 B  s                 22     -0.046703  1 B  d  2       
+     1     -0.029646  1 B  s                 20      0.026964  1 B  d  0       
+
+ Vector   31  Occ=0.000000D+00  E= 1.560286D+00  Symmetry=b2
+              MO Center= -1.8D-18, -6.5D-23,  5.9D-17, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      1.547259  1 B  py                 7     -1.314845  1 B  py         
+    13     -0.820294  1 B  py                16      0.235635  1 B  py         
+
+ Vector   32  Occ=0.000000D+00  E= 1.560286D+00  Symmetry=a1
+              MO Center= -1.1D-24, -7.1D-26,  1.9D-16, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.547259  1 B  pz                 8     -1.314845  1 B  pz         
+    14     -0.820294  1 B  pz                17      0.235635  1 B  pz         
+
+ Vector   33  Occ=0.000000D+00  E= 1.604286D+00  Symmetry=b1
+              MO Center= -1.2D-18,  3.1D-19,  5.8D-18, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.540885  1 B  px                 6     -1.315681  1 B  px         
+    12     -0.808358  1 B  px                15      0.231286  1 B  px         
+
+ Vector   34  Occ=0.000000D+00  E= 2.129123D+00  Symmetry=a1
+              MO Center= -5.4D-22,  2.3D-23, -4.0D-16, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.073238  1 B  d  0              25     -0.706308  1 B  d  0       
+    22      0.619634  1 B  d  2              27     -0.407787  1 B  d  2       
+    30      0.234060  1 B  d  0              32      0.135135  1 B  d  2       
+
+ Vector   35  Occ=0.000000D+00  E= 2.129123D+00  Symmetry=b2
+              MO Center= -6.6D-18,  2.7D-17,  5.6D-16, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      1.239269  1 B  d -1              24     -0.815575  1 B  d -1       
+    29      0.270270  1 B  d -1       
+
+ Vector   36  Occ=0.000000D+00  E= 2.169940D+00  Symmetry=b1
+              MO Center=  1.2D-24,  3.1D-32,  1.2D-15, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      1.238974  1 B  d  1              26     -0.808139  1 B  d  1       
+    31      0.266576  1 B  d  1       
+
+ Vector   37  Occ=0.000000D+00  E= 2.169940D+00  Symmetry=a2
+              MO Center=  1.7D-18, -2.4D-17,  2.9D-17, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.238974  1 B  d -2              23     -0.808139  1 B  d -2       
+    28      0.266576  1 B  d -2       
+
+ Vector   38  Occ=0.000000D+00  E= 2.184611D+00  Symmetry=a1
+              MO Center=  2.0D-17,  1.9D-22,  8.9D-17, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.072585  1 B  d  2              27     -0.697309  1 B  d  2       
+    20     -0.619257  1 B  d  0              25      0.402592  1 B  d  0       
+    32      0.229623  1 B  d  2              30     -0.132573  1 B  d  0       
+     2      0.050586  1 B  s                  4     -0.045984  1 B  s          
+
+ Vector   39  Occ=0.000000D+00  E= 2.203801D+00  Symmetry=b2
+              MO Center=  1.7D-34, -5.4D-26,  1.7D-18, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.129432  1 B  f -1              42     -0.490777  1 B  f -1       
+    33      0.291618  1 B  f -3              40     -0.126718  1 B  f -3       
+
+ Vector   40  Occ=0.000000D+00  E= 2.203801D+00  Symmetry=a1
+              MO Center= -9.0D-33, -2.1D-17, -1.1D-16, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.922178  1 B  f  0              38      0.714316  1 B  f  2       
+    43     -0.400717  1 B  f  0              45     -0.310394  1 B  f  2       
+
+ Vector   41  Occ=0.000000D+00  E= 2.233838D+00  Symmetry=a2
+              MO Center=  3.7D-17, -1.2D-33,  1.2D-16, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.166089  1 B  f -2              41     -0.503539  1 B  f -2       
+
+ Vector   42  Occ=0.000000D+00  E= 2.233838D+00  Symmetry=b1
+              MO Center=  5.4D-22,  9.8D-34, -1.1D-15, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.921874  1 B  f  1              39      0.714081  1 B  f  3       
+    44     -0.398082  1 B  f  1              46     -0.308353  1 B  f  3       
+
+ Vector   43  Occ=0.000000D+00  E= 2.252466D+00  Symmetry=b2
+              MO Center=  2.5D-32, -2.2D-22, -3.0D-16, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.128648  1 B  f -3              40     -0.485467  1 B  f -3       
+    35     -0.291416  1 B  f -1              42      0.125347  1 B  f -1       
+    10      0.030204  1 B  py         
+
+ Vector   44  Occ=0.000000D+00  E= 2.252466D+00  Symmetry=a1
+              MO Center=  1.2D-32, -8.4D-23, -3.4D-16, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    38      0.921537  1 B  f  2              36     -0.713820  1 B  f  0       
+    45     -0.396382  1 B  f  2              43      0.307036  1 B  f  0       
+    11      0.030204  1 B  pz         
+
+ Vector   45  Occ=0.000000D+00  E= 2.258802D+00  Symmetry=b1
+              MO Center= -2.7D-17, -2.8D-33, -2.8D-17, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.921382  1 B  f  3              37     -0.713699  1 B  f  1       
+    46     -0.395784  1 B  f  3              44      0.306573  1 B  f  1       
+     9     -0.038596  1 B  px         
+
+ Vector   46  Occ=0.000000D+00  E= 3.195216D+00  Symmetry=a1
+              MO Center= -1.3D-19, -4.8D-24, -1.7D-17, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      3.583566  1 B  s                  3     -2.568050  1 B  s          
+     1      2.481236  1 B  s                  4     -2.281008  1 B  s          
+     5      0.730816  1 B  s          
+
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      9      4      3      5      6      7      8     10
+ overlap   1.000  0.994  0.813  0.996  0.996  0.877  0.999  0.996  0.996  1.000
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     11     13     12     14     17     15     16     18     30     28
+ overlap   1.000  1.000  1.000  0.998  0.936  1.000  1.000  0.999  0.996  0.999
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     29     19     20     21     22     24     23     25     26     27
+ overlap   0.999  1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000
+
+
+   alpha     31     32     33     34     35     36     37     38     39     40
+    beta     33     31     32     38     36     37     34     35     39     40
+ overlap   0.999  1.000  1.000  0.999  1.000  1.000  1.000  1.000  1.000  1.000
+
+
+   alpha     41     42     43     44     45     46
+    beta     41     42     44     43     45     46
+ overlap   1.000  1.000  1.000  1.000  1.000  1.000
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7612 (Exact =     0.7500)
+
+
+ Task  times  cpu:        0.5s     wall:        0.5s
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+  xc_inp: hfexch multiplicative factor not found.
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ B                        aug-cc-pvtz               14       46   5s4p3d2f
+
+
+      Symmetry analysis of basis
+      --------------------------
+
+        a1         19
+        a2          5
+        b1         11
+        b2         11
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     1
+          No. of electrons :     5
+           Alpha electrons :     3
+            Beta electrons :     2
+          Charge           :     0
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          AO basis - number of functions:    46
+                     number of shells:    14
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-09
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                     Hartree-Fock (Exact) Exchange  1.000          
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+           Initial Maximum Overlap Method
+
+                    Damping( 0%)  Levelshifting(0.0)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+
+
+
+ Swapping alpha orbitals     8    3
+
+   Symmetry analysis of molecular orbitals - initial alpha
+   -------------------------------------------------------
+
+  Numbering of irreducible representations: 
+
+     1 a1          2 a2          3 b1          4 b2      
+
+  Orbital symmetries:
+
+     1 a1          2 a1          3 b2          4 a1          5 b2      
+     6 b1          7 a1          8 b1          9 a1         10 a1      
+    11 b2         12 b1         13 a2      
+
+
+   Symmetry analysis of molecular orbitals - initial beta
+   ------------------------------------------------------
+
+  Numbering of irreducible representations: 
+
+     1 a1          2 a2          3 b1          4 b2      
+
+  Orbital symmetries:
+
+     1 a1          2 a1          3 b2          4 a1          5 b1      
+     6 a1          7 b2          8 a1          9 b1         10 a1      
+    11 b2         12 a2         13 b1      
+
+   Time after variat. SCF:      0.7
+   Time prior to 1st pass:      0.7
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       26.21            26212440
+          Stack Space remaining (MW):       26.21            26213916
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -24.3645959238 -2.44D+01  3.14D-02  5.14D-02     0.8
+                                                     2.26D-03  1.12D-02
+ d= 0,ls=0.0,diis     2    -24.5106980748 -1.46D-01  5.46D-03  1.31D-02     0.8
+                                                     1.49D-03  5.43D-03
+ d= 0,ls=0.0,diis     3    -24.5290957009 -1.84D-02  3.47D-02  1.93D-03     0.9
+                                                     9.02D-04  7.40D-04
+ d= 0,ls=0.0,diis     4    -24.2858800456  2.43D-01  1.97D-03  2.10D-02     0.9
+                                                     7.16D-04  2.02D-02
+ d= 0,ls=0.0,diis     5    -24.2936498516 -7.77D-03  2.99D-03  1.53D-02     1.0
+                                                     1.15D-03  1.45D-02
+ d= 0,ls=0.0,diis     6    -24.3032190278 -9.57D-03  4.05D-03  7.96D-03     1.1
+                                                     1.47D-03  7.25D-03
+ d= 0,ls=0.0,diis     7    -24.3105846994 -7.37D-03  2.07D-03  2.05D-03     1.1
+                                                     8.14D-04  1.70D-03
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+ d= 0,ls=0.0,diis     8    -24.3123061571 -1.72D-03  1.52D-03  3.10D-04     1.2
+                                                     5.49D-04  2.30D-04
+ d= 0,ls=0.0,diis     9    -24.3126411938 -3.35D-04  1.32D-04  1.68D-06     1.2
+                                                     5.62D-05  2.71D-06
+ d= 0,ls=0.0,diis    10    -24.3126425130 -1.32D-06  2.30D-05  4.07D-08     1.3
+                                                     3.36D-06  3.38D-09
+ d= 0,ls=0.0,diis    11    -24.3126424538  5.92D-08  1.01D-05  1.73D-08     1.4
+                                                     4.40D-06  1.48D-08
+ d= 0,ls=0.0,diis    12    -24.3126424625 -8.76D-09  1.92D-06  8.16D-10     1.4
+                                                     5.60D-07  5.68D-10
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis    13    -24.3126424629 -3.89D-10  3.77D-07  2.06D-11     1.5
+                                                     1.15D-07  1.60D-11
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis    14    -24.3126424629 -1.09D-11  1.03D-08  1.32D-14     1.5
+                                                     8.52D-10  2.96D-15
+  Singularity in Pulay matrix. Error and Fock matrices removed. 
+  Singularity in Pulay matrix. Error and Fock matrices removed. 
+  Singularity in Pulay matrix. Error and Fock matrices removed. 
+ d= 0,ls=0.0,diis    15    -24.3126424629  1.42D-14  1.35D-09  2.08D-16     1.6
+                                                     1.17D-10  2.89D-17
+  Singularity in Pulay matrix. Error and Fock matrices removed. 
+  Singularity in Pulay matrix. Error and Fock matrices removed. 
+  Singularity in Pulay matrix. Error and Fock matrices removed. 
+  Singularity in Pulay matrix. Error and Fock matrices removed. 
+  Singularity in Pulay matrix. Error and Fock matrices removed. 
+  Singularity in Pulay matrix. Error and Fock matrices removed. 
+  Singularity in Pulay matrix. Error and Fock matrices removed. 
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+ d= 0,ls=0.0,diis    16    -24.3126424629  1.78D-14  7.79D-10  1.12D-17     1.6
+                                                     3.63D-11  5.34D-18
+
+
+         Total DFT energy =      -24.312642462925
+      One electron energy =      -31.075156060450
+           Coulomb energy =       10.321820737826
+    Exchange-Corr. energy =       -3.559307140301
+ Nuclear repulsion energy =        0.000000000000
+
+ Numeric. integr. density =        0.000000000000
+
+     Total iterative time =      1.0s
+
+
+
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1                2.0          2.0
+                     a2                0.0          0.0
+                     b1                0.0          0.0
+                     b2                1.0          0.0
+
+
+                    DFT Final Alpha Molecular Orbital Analysis
+                    ------------------------------------------
+
+ Vector    1  Occ=1.000000D+00  E=-8.019269D+00  Symmetry=a1
+              MO Center= -7.6D-33, -4.6D-31, -5.8D-20, r^2= 4.0D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.981300  1 B  s                  3      0.035202  1 B  s          
+
+ Vector    2  Occ=1.000000D+00  E=-7.223996D-01  Symmetry=a1
+              MO Center=  6.1D-21, -7.8D-17, -1.2D-15, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.673983  1 B  s                  4      0.271849  1 B  s          
+     3      0.173459  1 B  s          
+
+ Vector    3  Occ=1.000000D+00  E=-7.597063D-02  Symmetry=b2
+              MO Center=  2.0D-15, -5.3D-15,  5.3D-17, r^2= 1.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.081870  1 B  py                10     -0.195803  1 B  py         
+    13     -0.178617  1 B  py                 7     -0.121408  1 B  py         
+
+ Vector    4  Occ=0.000000D+00  E=-1.272734D-01  Symmetry=a1
+              MO Center=  5.5D-16, -1.6D-15,  3.2D-15, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      0.467507  1 B  pz                14      0.398517  1 B  pz         
+     8      0.299620  1 B  pz                17      0.065325  1 B  pz         
+
+ Vector    5  Occ=0.000000D+00  E=-1.345122D-01  Symmetry=b2
+              MO Center=  1.5D-16,  4.4D-16, -3.6D-16, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.499427  1 B  py                13      0.356973  1 B  py         
+     7      0.320240  1 B  py                16      0.038670  1 B  py         
+
+ Vector    6  Occ=0.000000D+00  E= 2.885012D-02  Symmetry=b1
+              MO Center= -5.3D-15,  1.1D-15, -4.2D-15, r^2= 1.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      1.133141  1 B  px                12     -0.315005  1 B  px         
+     9     -0.152103  1 B  px                 6     -0.117937  1 B  px         
+
+ Vector    7  Occ=0.000000D+00  E=-5.331176D-03  Symmetry=a1
+              MO Center=  5.4D-15,  5.6D-15, -2.5D-15, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      1.531037  1 B  s                  4     -0.808232  1 B  s          
+     2     -0.123252  1 B  s                 32     -0.061356  1 B  d  2       
+     3     -0.054770  1 B  s                 30     -0.035424  1 B  d  0       
+
+ Vector    8  Occ=0.000000D+00  E=-1.272734D-01  Symmetry=b1
+              MO Center=  2.5D-16, -6.3D-17, -2.4D-17, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.467507  1 B  px                12      0.398517  1 B  px         
+     6      0.299620  1 B  px                15      0.065325  1 B  px         
+
+ Vector    9  Occ=0.000000D+00  E= 2.885012D-02  Symmetry=a1
+              MO Center= -2.8D-17, -4.9D-16,  1.2D-15, r^2= 1.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.133141  1 B  pz                14     -0.315005  1 B  pz         
+    11     -0.152103  1 B  pz                 8     -0.117937  1 B  pz         
+
+ Vector   10  Occ=0.000000D+00  E= 1.203889D-01  Symmetry=a1
+              MO Center= -4.0D-16,  1.6D-16, -1.6D-15, r^2= 8.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.882638  1 B  d  2              30      0.509591  1 B  d  0       
+     5      0.065960  1 B  s                  2     -0.045694  1 B  s          
+    27     -0.040645  1 B  d  2              22      0.028542  1 B  d  2       
+
+ Vector   11  Occ=0.000000D+00  E= 1.204961D-01  Symmetry=b2
+              MO Center= -4.0D-29,  2.1D-15, -4.8D-16, r^2= 8.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29      1.020049  1 B  d -1              24     -0.044524  1 B  d -1       
+    19      0.032887  1 B  d -1       
+
+ Vector   12  Occ=0.000000D+00  E= 1.218806D-01  Symmetry=b1
+              MO Center=  7.1D-17, -4.2D-16,  5.8D-15, r^2= 8.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.013792  1 B  d  1              26     -0.032918  1 B  d  1       
+    21      0.032462  1 B  d  1       
+
+ Vector   13  Occ=0.000000D+00  E= 1.204961D-01  Symmetry=a2
+              MO Center= -2.3D-15, -8.0D-16,  9.3D-17, r^2= 8.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      1.020049  1 B  d -2              23     -0.044524  1 B  d -2       
+    18      0.032887  1 B  d -2       
+
+ Vector   14  Occ=0.000000D+00  E= 1.218806D-01  Symmetry=a1
+              MO Center= -1.7D-17,  6.9D-17,  2.9D-16, r^2= 8.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.877970  1 B  d  0              32     -0.506896  1 B  d  2       
+    25     -0.028508  1 B  d  0              20      0.028113  1 B  d  0       
+
+ Vector   15  Occ=0.000000D+00  E= 2.541219D-01  Symmetry=b1
+              MO Center=  2.7D-17,  7.8D-17, -1.9D-15, r^2= 7.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.615486  1 B  px                 9     -0.923328  1 B  px         
+    15     -0.696636  1 B  px                 6     -0.251722  1 B  px         
+
+ Vector   16  Occ=0.000000D+00  E= 2.467028D-01  Symmetry=b2
+              MO Center= -1.9D-18,  9.2D-19,  2.1D-16, r^2= 8.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      1.642216  1 B  py                10     -0.885415  1 B  py         
+    16     -0.774246  1 B  py                 7     -0.238628  1 B  py         
+
+ Vector   17  Occ=0.000000D+00  E= 2.541219D-01  Symmetry=a1
+              MO Center= -5.3D-18,  1.5D-25, -1.4D-15, r^2= 7.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      1.615486  1 B  pz                11     -0.923328  1 B  pz         
+    17     -0.696636  1 B  pz                 8     -0.251722  1 B  pz         
+
+ Vector   18  Occ=0.000000D+00  E= 3.618589D-01  Symmetry=a1
+              MO Center=  4.9D-17, -6.6D-16,  9.4D-16, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      2.887849  1 B  s                  2     -1.554231  1 B  s          
+     5     -1.307766  1 B  s                  1     -0.508684  1 B  s          
+     3     -0.394969  1 B  s                 32     -0.027629  1 B  d  2       
+
+ Vector   19  Occ=0.000000D+00  E= 5.161045D-01  Symmetry=a1
+              MO Center= -3.7D-17,  1.5D-19, -8.3D-17, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      1.047250  1 B  d  0              27     -0.604630  1 B  d  2       
+    30     -0.572792  1 B  d  0              32      0.330702  1 B  d  2       
+
+ Vector   20  Occ=0.000000D+00  E= 5.177803D-01  Symmetry=a2
+              MO Center=  1.6D-16, -3.3D-16,  1.3D-15, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      1.207355  1 B  d -2              28     -0.651310  1 B  d -2       
+
+ Vector   21  Occ=0.000000D+00  E= 5.161045D-01  Symmetry=b1
+              MO Center=  3.0D-17,  8.0D-16,  4.8D-17, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      1.209260  1 B  d  1              31     -0.661404  1 B  d  1       
+
+ Vector   22  Occ=0.000000D+00  E= 5.587249D-01  Symmetry=a1
+              MO Center= -2.2D-18,  9.4D-26,  1.2D-15, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      0.828499  1 B  f  2              43      0.641752  1 B  f  0       
+    38     -0.078108  1 B  f  2              36     -0.060502  1 B  f  0       
+
+ Vector   23  Occ=0.000000D+00  E= 5.596758D-01  Symmetry=b2
+              MO Center=  6.5D-17, -1.7D-25,  2.1D-15, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.828438  1 B  f -3              42      0.641706  1 B  f -1       
+    33     -0.078031  1 B  f -3              35     -0.060442  1 B  f -1       
+
+ Vector   24  Occ=0.000000D+00  E= 5.184617D-01  Symmetry=a1
+              MO Center=  2.2D-17,  6.8D-17, -3.5D-16, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      1.044838  1 B  d  2              25      0.603237  1 B  d  0       
+    32     -0.561083  1 B  d  2              30     -0.323941  1 B  d  0       
+     4     -0.033491  1 B  s                  2      0.025130  1 B  s          
+
+ Vector   25  Occ=0.000000D+00  E= 5.177803D-01  Symmetry=b2
+              MO Center=  1.2D-17, -1.4D-22, -2.1D-15, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.207355  1 B  d -1              29     -0.651310  1 B  d -1       
+
+ Vector   26  Occ=0.000000D+00  E= 5.558956D-01  Symmetry=a2
+              MO Center= -1.2D-17, -2.8D-16, -1.5D-15, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    41      1.048171  1 B  f -2              34     -0.099084  1 B  f -2       
+
+ Vector   27  Occ=0.000000D+00  E= 5.587249D-01  Symmetry=b1
+              MO Center= -1.4D-25, -6.4D-17,  1.2D-16, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.014700  1 B  f  3              44      0.261994  1 B  f  1       
+    39     -0.095662  1 B  f  3       
+
+ Vector   28  Occ=0.000000D+00  E= 5.512565D-01  Symmetry=a1
+              MO Center= -5.4D-16, -1.2D-27,  3.6D-16, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    43      0.828811  1 B  f  0              45     -0.641994  1 B  f  2       
+    36     -0.078686  1 B  f  0              38      0.060950  1 B  f  2       
+
+ Vector   29  Occ=0.000000D+00  E= 5.558956D-01  Symmetry=b2
+              MO Center= -3.2D-17, -6.4D-23,  3.3D-16, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.828652  1 B  f -1              40     -0.641871  1 B  f -3       
+    35     -0.078333  1 B  f -1              33      0.060676  1 B  f -3       
+
+ Vector   30  Occ=0.000000D+00  E= 5.512565D-01  Symmetry=b1
+              MO Center= -1.7D-25, -1.9D-26,  6.5D-17, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      1.015082  1 B  f  1              46     -0.262093  1 B  f  3       
+    37     -0.096370  1 B  f  1       
+
+ Vector   31  Occ=0.000000D+00  E= 1.318380D+00  Symmetry=b1
+              MO Center= -8.5D-22,  9.4D-19, -6.9D-18, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.608084  1 B  px                 6     -1.296795  1 B  px         
+    12     -0.892862  1 B  px                15      0.262889  1 B  px         
+
+ Vector   32  Occ=0.000000D+00  E= 1.316343D+00  Symmetry=b2
+              MO Center= -4.6D-19, -9.6D-17,  3.8D-18, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      1.615056  1 B  py                 7     -1.294018  1 B  py         
+    13     -0.899246  1 B  py                16      0.266933  1 B  py         
+
+ Vector   33  Occ=0.000000D+00  E= 1.318380D+00  Symmetry=a1
+              MO Center= -6.8D-17, -1.7D-26, -4.2D-16, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.608084  1 B  pz                 8     -1.296795  1 B  pz         
+    14     -0.892862  1 B  pz                17      0.262889  1 B  pz         
+
+ Vector   34  Occ=0.000000D+00  E= 1.892681D+00  Symmetry=a1
+              MO Center= -4.1D-18, -1.9D-24, -2.1D-16, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.073978  1 B  d  0              25     -0.737987  1 B  d  0       
+    22     -0.620061  1 B  d  2              27      0.426077  1 B  d  2       
+    30      0.251316  1 B  d  0              32     -0.145098  1 B  d  2       
+
+ Vector   35  Occ=0.000000D+00  E= 1.892681D+00  Symmetry=b1
+              MO Center= -1.2D-18, -2.4D-22,  9.8D-17, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      1.240123  1 B  d  1              26     -0.852154  1 B  d  1       
+    31      0.290195  1 B  d  1       
+
+ Vector   36  Occ=0.000000D+00  E= 1.892788D+00  Symmetry=a2
+              MO Center= -5.8D-17,  6.2D-17,  2.9D-15, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.240130  1 B  d -2              23     -0.854325  1 B  d -2       
+    28      0.291099  1 B  d -2       
+
+ Vector   37  Occ=0.000000D+00  E= 1.892829D+00  Symmetry=a1
+              MO Center=  6.2D-18, -8.4D-17, -1.6D-16, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.073983  1 B  d  2              27     -0.740495  1 B  d  2       
+    20      0.620064  1 B  d  0              25     -0.427525  1 B  d  0       
+    32      0.252357  1 B  d  2              30      0.145698  1 B  d  0       
+
+ Vector   38  Occ=0.000000D+00  E= 1.892788D+00  Symmetry=b2
+              MO Center= -2.4D-19,  4.8D-21, -2.1D-16, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      1.240130  1 B  d -1              24     -0.854325  1 B  d -1       
+    29      0.291099  1 B  d -1       
+
+ Vector   39  Occ=0.000000D+00  E= 2.003009D+00  Symmetry=b2
+              MO Center=  6.2D-21, -4.9D-17,  1.2D-16, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.923750  1 B  f -3              35      0.715534  1 B  f -1       
+    40     -0.415882  1 B  f -3              42     -0.322141  1 B  f -1       
+
+ Vector   40  Occ=0.000000D+00  E= 2.002604D+00  Symmetry=a1
+              MO Center= -8.2D-18,  5.9D-24,  4.4D-16, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    38      0.923745  1 B  f  2              36      0.715530  1 B  f  0       
+    45     -0.415819  1 B  f  2              43     -0.322092  1 B  f  0       
+
+ Vector   41  Occ=0.000000D+00  E= 2.001392D+00  Symmetry=a2
+              MO Center=  2.4D-19, -9.8D-17, -2.9D-15, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.168435  1 B  f -2              41     -0.525733  1 B  f -2       
+
+ Vector   42  Occ=0.000000D+00  E= 2.002604D+00  Symmetry=b1
+              MO Center= -3.0D-24, -3.2D-17, -1.8D-16, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.131352  1 B  f  3              46     -0.509272  1 B  f  3       
+    37      0.292114  1 B  f  1              44     -0.131493  1 B  f  1       
+
+ Vector   43  Occ=0.000000D+00  E= 1.999377D+00  Symmetry=a1
+              MO Center= -1.0D-18,  4.9D-27,  2.1D-16, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.923699  1 B  f  0              38     -0.715494  1 B  f  2       
+    43     -0.415311  1 B  f  0              45      0.321699  1 B  f  2       
+
+ Vector   44  Occ=0.000000D+00  E= 2.001392D+00  Symmetry=b2
+              MO Center= -6.4D-19, -6.9D-17,  2.8D-16, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.923729  1 B  f -1              33     -0.715518  1 B  f -3       
+    42     -0.415628  1 B  f -1              40      0.321944  1 B  f -3       
+
+ Vector   45  Occ=0.000000D+00  E= 1.999377D+00  Symmetry=b1
+              MO Center=  6.3D-26,  3.8D-27,  1.9D-16, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      1.131296  1 B  f  1              44     -0.508650  1 B  f  1       
+    39     -0.292099  1 B  f  3              46      0.131333  1 B  f  3       
+
+ Vector   46  Occ=0.000000D+00  E= 2.936350D+00  Symmetry=a1
+              MO Center= -4.1D-18,  1.5D-18,  8.0D-17, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      3.632409  1 B  s                  3     -2.556983  1 B  s          
+     1      2.495566  1 B  s                  4     -2.352876  1 B  s          
+     5      0.761849  1 B  s          
+
+
+                     DFT Final Beta Molecular Orbital Analysis
+                     -----------------------------------------
+
+ Vector    1  Occ=1.000000D+00  E=-8.017269D+00  Symmetry=a1
+              MO Center= -9.4D-32,  1.9D-29,  3.2D-19, r^2= 4.0D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.981482  1 B  s                  3      0.034864  1 B  s          
+
+ Vector    2  Occ=1.000000D+00  E=-7.152214D-01  Symmetry=a1
+              MO Center= -5.8D-20, -1.8D-16,  1.2D-15, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.668266  1 B  s                  4      0.279681  1 B  s          
+     3      0.170414  1 B  s          
+
+ Vector    3  Occ=0.000000D+00  E=-1.175636D-01  Symmetry=b2
+              MO Center=  1.4D-17, -6.2D-16,  1.8D-16, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.474215  1 B  py                13      0.399335  1 B  py         
+     7      0.301176  1 B  py                16      0.046039  1 B  py         
+
+ Vector    4  Occ=0.000000D+00  E=-1.259176D-01  Symmetry=a1
+              MO Center= -3.8D-16, -2.4D-17, -2.2D-15, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      0.468035  1 B  pz                14      0.403420  1 B  pz         
+     8      0.299070  1 B  pz                17      0.055453  1 B  pz         
+
+ Vector    5  Occ=0.000000D+00  E= 3.649935D-02  Symmetry=b1
+              MO Center=  1.2D-20, -7.5D-31, -7.7D-15, r^2= 1.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      1.133622  1 B  px                12     -0.312050  1 B  px         
+     9     -0.148200  1 B  px                 6     -0.115953  1 B  px         
+
+ Vector    6  Occ=0.000000D+00  E= 1.950516D-02  Symmetry=a1
+              MO Center=  5.5D-17,  1.5D-15,  8.4D-15, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      1.499177  1 B  s                  4     -0.744799  1 B  s          
+     2     -0.161750  1 B  s                 32      0.084504  1 B  d  2       
+     3     -0.062216  1 B  s                 30      0.048788  1 B  d  0       
+
+ Vector    7  Occ=0.000000D+00  E= 5.185552D-02  Symmetry=b2
+              MO Center=  3.5D-16, -2.4D-15,  3.3D-17, r^2= 1.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.132088  1 B  py                13     -0.302874  1 B  py         
+    10     -0.145080  1 B  py                 7     -0.114072  1 B  py         
+
+ Vector    8  Occ=0.000000D+00  E= 3.649935D-02  Symmetry=a1
+              MO Center=  7.6D-31,  1.8D-29, -5.7D-15, r^2= 1.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.133622  1 B  pz                14     -0.312050  1 B  pz         
+    11     -0.148200  1 B  pz                 8     -0.115953  1 B  pz         
+
+ Vector    9  Occ=0.000000D+00  E=-1.259176D-01  Symmetry=b1
+              MO Center=  1.6D-17, -6.6D-16,  2.4D-16, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.468035  1 B  px                12      0.403420  1 B  px         
+     6      0.299070  1 B  px                15      0.055453  1 B  px         
+
+ Vector   10  Occ=0.000000D+00  E= 1.393683D-01  Symmetry=a1
+              MO Center=  6.0D-17,  1.3D-15, -1.4D-15, r^2= 8.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.867122  1 B  d  2              30      0.500633  1 B  d  0       
+     5     -0.134052  1 B  s                  4      0.060843  1 B  s          
+    22      0.027112  1 B  d  2       
+
+ Vector   11  Occ=0.000000D+00  E= 1.348040D-01  Symmetry=b2
+              MO Center= -1.7D-31,  2.4D-17, -5.4D-16, r^2= 8.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29      1.007554  1 B  d -1              19      0.031631  1 B  d -1       
+
+ Vector   12  Occ=0.000000D+00  E= 1.348040D-01  Symmetry=a2
+              MO Center= -3.6D-16,  6.6D-16, -1.6D-16, r^2= 8.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      1.007554  1 B  d -2              18      0.031631  1 B  d -2       
+
+ Vector   13  Occ=0.000000D+00  E= 1.240982D-01  Symmetry=b1
+              MO Center=  4.9D-16,  1.6D-18,  6.6D-15, r^2= 8.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.011753  1 B  d  1              21      0.032148  1 B  d  1       
+    26     -0.029123  1 B  d  1       
+
+ Vector   14  Occ=0.000000D+00  E= 1.240982D-01  Symmetry=a1
+              MO Center= -4.5D-17,  1.9D-18, -1.1D-16, r^2= 8.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.876204  1 B  d  0              32     -0.505876  1 B  d  2       
+    20      0.027841  1 B  d  0              25     -0.025222  1 B  d  0       
+
+ Vector   15  Occ=0.000000D+00  E= 2.672886D-01  Symmetry=b2
+              MO Center= -2.7D-17,  3.4D-20,  7.6D-16, r^2= 7.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      1.615422  1 B  py                10     -0.918080  1 B  py         
+    16     -0.699654  1 B  py                 7     -0.253392  1 B  py         
+
+ Vector   16  Occ=0.000000D+00  E= 2.562346D-01  Symmetry=a1
+              MO Center= -1.4D-17,  8.2D-30,  1.2D-15, r^2= 7.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      1.614537  1 B  pz                11     -0.923969  1 B  pz         
+    17     -0.696808  1 B  pz                 8     -0.252492  1 B  pz         
+
+ Vector   17  Occ=0.000000D+00  E= 2.562346D-01  Symmetry=b1
+              MO Center= -1.2D-20,  2.3D-31,  2.0D-17, r^2= 7.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.614537  1 B  px                 9     -0.923969  1 B  px         
+    15     -0.696808  1 B  px                 6     -0.252492  1 B  px         
+
+ Vector   18  Occ=0.000000D+00  E= 3.677760D-01  Symmetry=a1
+              MO Center= -4.8D-20,  8.5D-17, -8.1D-16, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      2.901443  1 B  s                  2     -1.553674  1 B  s          
+     5     -1.337497  1 B  s                  1     -0.508643  1 B  s          
+     3     -0.395008  1 B  s                 27      0.030882  1 B  d  2       
+
+ Vector   19  Occ=0.000000D+00  E= 5.605926D-01  Symmetry=a1
+              MO Center= -1.8D-18,  1.2D-24, -2.1D-16, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      0.828247  1 B  f  2              43      0.641557  1 B  f  0       
+    38     -0.077621  1 B  f  2              36     -0.060125  1 B  f  0       
+
+ Vector   20  Occ=0.000000D+00  E= 5.617712D-01  Symmetry=b2
+              MO Center= -1.5D-15, -1.2D-25,  6.6D-16, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.828135  1 B  f -3              42      0.641471  1 B  f -1       
+    33     -0.077487  1 B  f -3              35     -0.060021  1 B  f -1       
+    13     -0.028258  1 B  py         
+
+ Vector   21  Occ=0.000000D+00  E= 5.255075D-01  Symmetry=a1
+              MO Center= -1.8D-17,  3.0D-16,  1.9D-16, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      1.046452  1 B  d  2              25      0.604169  1 B  d  0       
+    32     -0.582346  1 B  d  2              30     -0.336218  1 B  d  0       
+     4     -0.087588  1 B  s                  5      0.050240  1 B  s          
+     2      0.038768  1 B  s          
+
+ Vector   22  Occ=0.000000D+00  E= 5.231637D-01  Symmetry=b2
+              MO Center= -4.8D-30, -1.2D-24, -2.3D-15, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.209055  1 B  d -1              29     -0.670454  1 B  d -1       
+
+ Vector   23  Occ=0.000000D+00  E= 5.605926D-01  Symmetry=b1
+              MO Center=  1.8D-25, -1.3D-16, -1.8D-16, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.014391  1 B  f  3              44      0.261915  1 B  f  1       
+    39     -0.095066  1 B  f  3       
+
+ Vector   24  Occ=0.000000D+00  E= 5.571062D-01  Symmetry=a2
+              MO Center= -3.2D-30, -1.6D-18,  3.9D-16, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    41      1.047983  1 B  f -2              34     -0.098666  1 B  f -2       
+
+ Vector   25  Occ=0.000000D+00  E= 5.514254D-01  Symmetry=a1
+              MO Center= -9.0D-17, -1.7D-34, -2.6D-16, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    43      0.828766  1 B  f  0              45     -0.641960  1 B  f  2       
+    36     -0.078586  1 B  f  0              38      0.060873  1 B  f  2       
+
+ Vector   26  Occ=0.000000D+00  E= 5.571062D-01  Symmetry=b2
+              MO Center= -1.5D-31, -8.7D-25,  1.2D-15, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.828504  1 B  f -1              40     -0.641756  1 B  f -3       
+    35     -0.078002  1 B  f -1              33      0.060420  1 B  f -3       
+
+ Vector   27  Occ=0.000000D+00  E= 5.514254D-01  Symmetry=b1
+              MO Center= -7.2D-25,  7.1D-25, -4.4D-15, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      1.015027  1 B  f  1              46     -0.262079  1 B  f  3       
+    37     -0.096248  1 B  f  1       
+
+ Vector   28  Occ=0.000000D+00  E= 5.231637D-01  Symmetry=a2
+              MO Center=  1.4D-15, -8.7D-18, -1.9D-16, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      1.209055  1 B  d -2              28     -0.670454  1 B  d -2       
+
+ Vector   29  Occ=0.000000D+00  E= 5.166716D-01  Symmetry=b1
+              MO Center= -2.3D-18,  2.0D-20,  5.3D-15, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      1.209430  1 B  d  1              31     -0.664444  1 B  d  1       
+
+ Vector   30  Occ=0.000000D+00  E= 5.166716D-01  Symmetry=a1
+              MO Center= -6.0D-17, -1.8D-19,  5.1D-16, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      1.047397  1 B  d  0              27     -0.604715  1 B  d  2       
+    30     -0.575426  1 B  d  0              32      0.332222  1 B  d  2       
+
+ Vector   31  Occ=0.000000D+00  E= 1.326170D+00  Symmetry=b2
+              MO Center=  1.7D-21, -1.9D-19,  2.7D-16, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      1.609739  1 B  py                 7     -1.296451  1 B  py         
+    13     -0.896556  1 B  py                16      0.263526  1 B  py         
+
+ Vector   32  Occ=0.000000D+00  E= 1.319620D+00  Symmetry=a1
+              MO Center= -6.4D-19, -9.3D-25, -2.7D-16, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.607915  1 B  pz                 8     -1.296950  1 B  pz         
+    14     -0.893340  1 B  pz                17      0.262696  1 B  pz         
+
+ Vector   33  Occ=0.000000D+00  E= 1.319620D+00  Symmetry=b1
+              MO Center=  1.8D-25, -6.3D-20, -3.1D-17, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.607915  1 B  px                 6     -1.296950  1 B  px         
+    12     -0.893340  1 B  px                15      0.262696  1 B  px         
+
+ Vector   34  Occ=0.000000D+00  E= 1.900201D+00  Symmetry=a1
+              MO Center= -7.7D-19,  4.4D-18,  1.6D-16, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.073998  1 B  d  2              27     -0.738781  1 B  d  2       
+    20      0.620073  1 B  d  0              25     -0.426535  1 B  d  0       
+    32      0.252380  1 B  d  2              30      0.145712  1 B  d  0       
+
+ Vector   35  Occ=0.000000D+00  E= 1.898524D+00  Symmetry=b2
+              MO Center= -6.0D-33,  9.3D-25, -3.1D-16, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      1.240147  1 B  d -1              24     -0.852812  1 B  d -1       
+    29      0.291154  1 B  d -1       
+
+ Vector   36  Occ=0.000000D+00  E= 1.893547D+00  Symmetry=b1
+              MO Center=  2.0D-17,  7.5D-24,  5.1D-16, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      1.240129  1 B  d  1              26     -0.852051  1 B  d  1       
+    31      0.290367  1 B  d  1       
+
+ Vector   37  Occ=0.000000D+00  E= 1.898524D+00  Symmetry=a2
+              MO Center=  6.2D-17,  1.4D-16,  1.4D-16, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.240147  1 B  d -2              23     -0.852812  1 B  d -2       
+    28      0.291154  1 B  d -2       
+
+ Vector   38  Occ=0.000000D+00  E= 1.893547D+00  Symmetry=a1
+              MO Center= -7.3D-18, -1.6D-25,  6.5D-17, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.073984  1 B  d  0              25     -0.737898  1 B  d  0       
+    22     -0.620065  1 B  d  2              27      0.426026  1 B  d  2       
+    30      0.251465  1 B  d  0              32     -0.145184  1 B  d  2       
+
+ Vector   39  Occ=0.000000D+00  E= 2.006486D+00  Symmetry=b2
+              MO Center=  2.6D-31, -2.2D-18,  5.1D-17, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.923791  1 B  f -3              35      0.715565  1 B  f -1       
+    40     -0.416348  1 B  f -3              42     -0.322501  1 B  f -1       
+
+ Vector   40  Occ=0.000000D+00  E= 2.005720D+00  Symmetry=a1
+              MO Center=  1.2D-18, -4.0D-29, -2.8D-16, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    38      0.923783  1 B  f  2              36      0.715559  1 B  f  0       
+    45     -0.416242  1 B  f  2              43     -0.322419  1 B  f  0       
+
+ Vector   41  Occ=0.000000D+00  E= 2.003426D+00  Symmetry=a2
+              MO Center=  1.9D-28, -2.0D-20, -1.7D-16, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.168471  1 B  f -2              41     -0.526108  1 B  f -2       
+
+ Vector   42  Occ=0.000000D+00  E= 2.005720D+00  Symmetry=b1
+              MO Center=  4.5D-26,  4.4D-30, -2.1D-17, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.131398  1 B  f  3              46     -0.509790  1 B  f  3       
+    37      0.292126  1 B  f  1              44     -0.131627  1 B  f  1       
+
+ Vector   43  Occ=0.000000D+00  E= 2.003426D+00  Symmetry=b2
+              MO Center= -1.9D-28, -1.7D-18,  2.0D-17, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.923757  1 B  f -1              33     -0.715539  1 B  f -3       
+    42     -0.415925  1 B  f -1              40      0.322174  1 B  f -3       
+
+ Vector   44  Occ=0.000000D+00  E= 1.999622D+00  Symmetry=a1
+              MO Center= -3.1D-17,  6.5D-33, -3.8D-16, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.923708  1 B  f  0              38     -0.715501  1 B  f  2       
+    43     -0.415401  1 B  f  0              45      0.321768  1 B  f  2       
+
+ Vector   45  Occ=0.000000D+00  E= 1.999622D+00  Symmetry=b1
+              MO Center=  3.9D-26,  5.6D-29, -3.0D-16, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      1.131306  1 B  f  1              44     -0.508760  1 B  f  1       
+    39     -0.292102  1 B  f  3              46      0.131361  1 B  f  3       
+
+ Vector   46  Occ=0.000000D+00  E= 2.939784D+00  Symmetry=a1
+              MO Center= -7.4D-23, -3.2D-19, -3.8D-17, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      3.632330  1 B  s                  3     -2.557023  1 B  s          
+     1      2.495566  1 B  s                  4     -2.354013  1 B  s          
+     5      0.763030  1 B  s          
+
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      7      4      3      5      6      9      8     10
+ overlap   1.000  1.000  0.997  1.000  0.999  1.000  0.988  1.000  1.000  0.988
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     11     13     12     14     17     15     16     18     30     28
+ overlap   1.000  1.000  1.000  1.000  1.000  0.997  1.000  0.999  1.000  1.000
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     29     19     20     21     22     24     23     25     26     27
+ overlap   1.000  1.000  1.000  0.999  1.000  1.000  1.000  1.000  1.000  1.000
+
+
+   alpha     31     32     33     34     35     36     37     38     39     40
+    beta     33     31     32     38     36     37     34     35     39     40
+ overlap   1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000
+
+
+   alpha     41     42     43     44     45     46
+    beta     41     42     44     43     45     46
+ overlap   1.000  1.000  1.000  1.000  1.000  1.000
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7501 (Exact =     0.7500)
+
+
+ Task  times  cpu:        1.0s     wall:        1.0s
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ B                        aug-cc-pvtz               14       46   5s4p3d2f
+
+
+      Symmetry analysis of basis
+      --------------------------
+
+        a1         19
+        a2          5
+        b1         11
+        b2         11
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     1
+          No. of electrons :     5
+           Alpha electrons :     3
+            Beta electrons :     2
+          Charge           :     0
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          AO basis - number of functions:    46
+                     number of shells:    14
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-09
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                     Hartree-Fock (Exact) Exchange  1.000          
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+           Maximum Overlap Method
+
+                    Damping( 0%)  Levelshifting(0.0)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+
+
+
+ Swapping alpha orbitals     8    3
+
+   Symmetry analysis of molecular orbitals - initial alpha
+   -------------------------------------------------------
+
+  Numbering of irreducible representations: 
+
+     1 a1          2 a2          3 b1          4 b2      
+
+  Orbital symmetries:
+
+     1 a1          2 a1          3 b2          4 a1          5 b2      
+     6 b1          7 a1          8 b1          9 a1         10 a1      
+    11 b2         12 b1         13 a2      
+
+
+   Symmetry analysis of molecular orbitals - initial beta
+   ------------------------------------------------------
+
+  Numbering of irreducible representations: 
+
+     1 a1          2 a2          3 b1          4 b2      
+
+  Orbital symmetries:
+
+     1 a1          2 a1          3 b2          4 a1          5 b1      
+     6 a1          7 b2          8 a1          9 b1         10 a1      
+    11 b2         12 a2         13 b1      
+
+   Time after variat. SCF:      1.7
+   Time prior to 1st pass:      1.7
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       26.21            26212440
+          Stack Space remaining (MW):       26.21            26213916
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -24.3645959238 -2.44D+01  3.14D-02  5.14D-02     1.7
+                                                     2.26D-03  1.12D-02
+ d= 0,ls=0.0,diis     2    -24.5106980748 -1.46D-01  5.46D-03  1.31D-02     1.8
+                                                     1.49D-03  5.43D-03
+ d= 0,ls=0.0,diis     3    -24.5290957009 -1.84D-02  2.89D-03  1.93D-03     1.9
+                                                     9.02D-04  7.40D-04
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+ d= 0,ls=0.0,diis     4    -24.5321413046 -3.05D-03  2.16D-04  5.30D-05     1.9
+                                                     1.14D-04  1.19D-05
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+ d= 0,ls=0.0,diis     5    -24.5321707359 -2.94D-05  4.08D-05  7.49D-07     2.0
+                                                     1.41D-05  2.78D-07
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+ d= 0,ls=0.0,diis     6    -24.5321714785 -7.43D-07  8.23D-06  3.33D-08     2.0
+                                                     6.43D-06  2.07D-08
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+ d= 0,ls=0.0,diis     7    -24.5321715262 -4.78D-08  2.17D-06  1.06D-09     2.1
+                                                     2.80D-06  3.74D-09
+ d= 0,ls=0.0,diis     8    -24.5321715309 -4.68D-09  7.35D-07  2.01D-10     2.2
+                                                     3.56D-07  3.28D-11
+ d= 0,ls=0.0,diis     9    -24.5321715313 -4.21D-10  1.51D-07  1.04D-11     2.2
+                                                     1.22D-07  5.72D-12
+ d= 0,ls=0.0,diis    10    -24.5321715313 -1.59D-11  2.14D-08  1.34D-13     2.3
+                                                     1.39D-08  2.97D-14
+ d= 0,ls=0.0,diis    11    -24.5321715313 -2.59D-13  2.06D-09  1.64D-15     2.4
+                                                     7.11D-10  9.45D-16
+  Singularity in Pulay matrix. Error and Fock matrices removed. 
+  Singularity in Pulay matrix. Error and Fock matrices removed. 
+  Singularity in Pulay matrix. Error and Fock matrices removed. 
+  Singularity in Pulay matrix. Error and Fock matrices removed. 
+  Singularity in Pulay matrix. Error and Fock matrices removed. 
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+ d= 0,ls=0.0,diis    12    -24.5321715313  2.49D-14  2.34D-10  2.93D-17     2.4
+                                                     1.59D-10  1.05D-17
+
+
+         Total DFT energy =      -24.532171531339
+      One electron energy =      -32.365460681206
+           Coulomb energy =       11.602152590131
+    Exchange-Corr. energy =       -3.768863440264
+ Nuclear repulsion energy =        0.000000000000
+
+ Numeric. integr. density =        0.000000000000
+
+     Total iterative time =      0.7s
+
+
+
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1                2.0          2.0
+                     a2                0.0          0.0
+                     b1                0.0          0.0
+                     b2                1.0          0.0
+
+
+                    DFT Final Alpha Molecular Orbital Analysis
+                    ------------------------------------------
+
+ Vector    1  Occ=1.000000D+00  E=-7.701723D+00  Symmetry=a1
+              MO Center= -4.6D-32, -1.8D-29, -8.3D-20, r^2= 4.0D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.979333  1 B  s                  3      0.038646  1 B  s          
+
+ Vector    2  Occ=1.000000D+00  E=-5.454003D-01  Symmetry=a1
+              MO Center=  4.4D-20,  8.0D-16,  1.4D-16, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.589308  1 B  s                  4      0.386869  1 B  s          
+     3      0.124327  1 B  s                 27     -0.031719  1 B  d  2       
+
+ Vector    3  Occ=1.000000D+00  E=-3.184855D-01  Symmetry=b2
+              MO Center=  4.8D-18, -9.6D-16, -7.5D-17, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.513726  1 B  py                 7      0.338623  1 B  py         
+    13      0.335611  1 B  py         
+
+ Vector    4  Occ=0.000000D+00  E= 2.484371D-02  Symmetry=a1
+              MO Center= -1.4D-31,  4.9D-31, -1.9D-15, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.716141  1 B  pz                11      0.234280  1 B  pz         
+    14      0.198773  1 B  pz                 8      0.138296  1 B  pz         
+
+ Vector    5  Occ=0.000000D+00  E= 5.910930D-02  Symmetry=b2
+              MO Center= -6.3D-16,  7.1D-16,  2.3D-15, r^2= 2.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.182621  1 B  py                13     -0.401264  1 B  py         
+     7     -0.082582  1 B  py                10     -0.041432  1 B  py         
+
+ Vector    6  Occ=0.000000D+00  E= 8.848983D-02  Symmetry=b1
+              MO Center= -2.9D-20,  8.1D-31,  2.4D-16, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.990779  1 B  px                12     -0.835557  1 B  px         
+     6     -0.203816  1 B  px                 9     -0.199707  1 B  px         
+
+ Vector    7  Occ=0.000000D+00  E= 6.568752D-02  Symmetry=a1
+              MO Center=  1.2D-15, -1.2D-15,  1.4D-15, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      1.638221  1 B  s                  4     -1.068182  1 B  s          
+     1      0.061030  1 B  s                  3     -0.031505  1 B  s          
+     2     -0.027670  1 B  s                 32      0.027283  1 B  d  2       
+
+ Vector    8  Occ=0.000000D+00  E= 2.484371D-02  Symmetry=b1
+              MO Center= -1.2D-15,  2.2D-30, -1.2D-16, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.716141  1 B  px                 9      0.234280  1 B  px         
+    12      0.198773  1 B  px                 6      0.138296  1 B  px         
+
+ Vector    9  Occ=0.000000D+00  E= 8.848983D-02  Symmetry=a1
+              MO Center= -6.0D-32,  2.1D-31, -3.8D-17, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.990779  1 B  pz                14     -0.835557  1 B  pz         
+     8     -0.203816  1 B  pz                11     -0.199707  1 B  pz         
+
+ Vector   10  Occ=0.000000D+00  E= 1.897725D-01  Symmetry=a1
+              MO Center= -1.8D-21,  5.9D-16,  1.1D-16, r^2= 8.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.909151  1 B  d  2              30      0.524899  1 B  d  0       
+    27     -0.090981  1 B  d  2               4      0.055287  1 B  s          
+     5     -0.053980  1 B  s                 25     -0.052528  1 B  d  0       
+    22      0.034316  1 B  d  2       
+
+ Vector   11  Occ=0.000000D+00  E= 1.890542D-01  Symmetry=b2
+              MO Center=  1.0D-18, -2.7D-18, -2.8D-15, r^2= 8.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29      1.052846  1 B  d -1              24     -0.109196  1 B  d -1       
+    19      0.039237  1 B  d -1       
+
+ Vector   12  Occ=0.000000D+00  E= 1.881626D-01  Symmetry=b1
+              MO Center=  1.8D-16,  1.6D-16, -1.3D-15, r^2= 8.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.061963  1 B  d  1              26     -0.127070  1 B  d  1       
+    21      0.036118  1 B  d  1       
+
+ Vector   13  Occ=0.000000D+00  E= 1.890542D-01  Symmetry=a2
+              MO Center= -1.4D-17,  2.9D-18, -1.1D-16, r^2= 8.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      1.052846  1 B  d -2              23     -0.109196  1 B  d -2       
+    18      0.039237  1 B  d -2       
+
+ Vector   14  Occ=0.000000D+00  E= 1.881626D-01  Symmetry=a1
+              MO Center=  3.1D-19, -2.5D-18,  4.1D-17, r^2= 8.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.919687  1 B  d  0              32     -0.530982  1 B  d  2       
+    25     -0.110046  1 B  d  0              27      0.063535  1 B  d  2       
+    20      0.031279  1 B  d  0       
+
+ Vector   15  Occ=0.000000D+00  E= 3.910323D-01  Symmetry=b1
+              MO Center= -3.2D-19,  8.9D-19,  4.4D-16, r^2= 5.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.498724  1 B  px                 9     -1.084730  1 B  px         
+    15     -0.540310  1 B  px                 6     -0.249476  1 B  px         
+
+ Vector   16  Occ=0.000000D+00  E= 3.451688D-01  Symmetry=b2
+              MO Center=  3.5D-18,  1.6D-21,  6.3D-16, r^2= 7.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      1.629685  1 B  py                10     -0.927630  1 B  py         
+    16     -0.619253  1 B  py                 7     -0.215062  1 B  py         
+
+ Vector   17  Occ=0.000000D+00  E= 3.910323D-01  Symmetry=a1
+              MO Center= -9.0D-17,  2.5D-18,  2.4D-18, r^2= 5.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      1.498724  1 B  pz                11     -1.084730  1 B  pz         
+    17     -0.540310  1 B  pz                 8     -0.249476  1 B  pz         
+
+ Vector   18  Occ=0.000000D+00  E= 5.060987D-01  Symmetry=a1
+              MO Center=  2.8D-24,  3.4D-16,  8.1D-17, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      2.834762  1 B  s                  2     -1.679498  1 B  s          
+     5     -1.187030  1 B  s                  1     -0.558989  1 B  s          
+     3     -0.352178  1 B  s                 27      0.051220  1 B  d  2       
+    25      0.029572  1 B  d  0              32     -0.028475  1 B  d  2       
+
+ Vector   19  Occ=0.000000D+00  E= 6.672747D-01  Symmetry=a1
+              MO Center=  9.2D-21,  3.2D-18,  7.9D-15, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      1.062513  1 B  d  0              27     -0.613442  1 B  d  2       
+    30     -0.511045  1 B  d  0              32      0.295052  1 B  d  2       
+    20     -0.036890  1 B  d  0       
+
+ Vector   20  Occ=0.000000D+00  E= 6.553946D-01  Symmetry=a2
+              MO Center=  6.3D-16, -7.5D-19,  2.8D-15, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      1.219192  1 B  d -2              28     -0.604495  1 B  d -2       
+    18     -0.028703  1 B  d -2       
+
+ Vector   21  Occ=0.000000D+00  E= 6.672747D-01  Symmetry=b1
+              MO Center=  1.1D-13, -6.8D-15, -2.2D-13, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      1.226884  1 B  d  1              31     -0.590104  1 B  d  1       
+    21     -0.042597  1 B  d  1       
+
+ Vector   22  Occ=0.000000D+00  E= 6.762716D-01  Symmetry=a1
+              MO Center=  2.9D-18,  1.1D-19,  6.0D-17, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      0.834924  1 B  f  2              43      0.646730  1 B  f  0       
+    38     -0.092799  1 B  f  2              36     -0.071882  1 B  f  0       
+    14     -0.027479  1 B  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 6.774862D-01  Symmetry=b2
+              MO Center=  6.4D-18,  3.0D-25,  1.3D-15, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.834800  1 B  f -3              42      0.646633  1 B  f -1       
+    33     -0.092526  1 B  f -3              35     -0.071670  1 B  f -1       
+    13     -0.028914  1 B  py         
+
+ Vector   24  Occ=0.000000D+00  E= 6.528486D-01  Symmetry=a1
+              MO Center=  3.3D-23, -2.3D-16,  8.6D-17, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      1.051889  1 B  d  2              25      0.607308  1 B  d  0       
+    32     -0.526050  1 B  d  2              30     -0.303715  1 B  d  0       
+     4     -0.123298  1 B  s                  2      0.111205  1 B  s          
+     5      0.056958  1 B  s                  1      0.030672  1 B  s          
+
+ Vector   25  Occ=0.000000D+00  E= 6.553946D-01  Symmetry=b2
+              MO Center= -5.2D-29,  5.7D-25, -1.8D-15, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.219192  1 B  d -1              29     -0.604495  1 B  d -1       
+    19     -0.028703  1 B  d -1       
+
+ Vector   26  Occ=0.000000D+00  E= 6.725525D-01  Symmetry=a2
+              MO Center=  2.3D-18,  6.6D-15, -2.9D-15, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    41      1.056728  1 B  f -2              34     -0.118407  1 B  f -2       
+
+ Vector   27  Occ=0.000000D+00  E= 6.762716D-01  Symmetry=b1
+              MO Center= -3.9D-25, -9.4D-18, -1.7D-15, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.022569  1 B  f  3              44      0.264026  1 B  f  1       
+    39     -0.113655  1 B  f  3              37     -0.029346  1 B  f  1       
+    12      0.027479  1 B  px         
+
+ Vector   28  Occ=0.000000D+00  E= 6.663422D-01  Symmetry=a1
+              MO Center= -1.1D-13,  2.7D-27, -7.9D-15, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    43      0.835924  1 B  f  0              45     -0.647504  1 B  f  2       
+    36     -0.094774  1 B  f  0              38      0.073412  1 B  f  2       
+
+ Vector   29  Occ=0.000000D+00  E= 6.725525D-01  Symmetry=b2
+              MO Center= -4.0D-18,  2.3D-22,  3.9D-16, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.835417  1 B  f -1              40     -0.647111  1 B  f -3       
+    35     -0.093609  1 B  f -1              33      0.072509  1 B  f -3       
+
+ Vector   30  Occ=0.000000D+00  E= 6.663422D-01  Symmetry=b1
+              MO Center=  1.3D-22,  6.1D-28,  2.2D-13, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      1.023794  1 B  f  1              46     -0.264342  1 B  f  3       
+    37     -0.116074  1 B  f  1              39      0.029970  1 B  f  3       
+
+ Vector   31  Occ=0.000000D+00  E= 1.550615D+00  Symmetry=b1
+              MO Center= -3.9D-28,  9.2D-18, -1.7D-16, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.551854  1 B  px                 6     -1.313673  1 B  px         
+    12     -0.825082  1 B  px                15      0.237142  1 B  px         
+
+ Vector   32  Occ=0.000000D+00  E= 1.523051D+00  Symmetry=b2
+              MO Center= -9.3D-21,  3.2D-20,  4.1D-17, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      1.597984  1 B  py                 7     -1.296484  1 B  py         
+    13     -0.857301  1 B  py                16      0.245919  1 B  py         
+
+ Vector   33  Occ=0.000000D+00  E= 1.550615D+00  Symmetry=a1
+              MO Center= -4.4D-18,  1.6D-19,  1.5D-16, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.551854  1 B  pz                 8     -1.313673  1 B  pz         
+    14     -0.825082  1 B  pz                17      0.237142  1 B  pz         
+
+ Vector   34  Occ=0.000000D+00  E= 2.122979D+00  Symmetry=a1
+              MO Center=  3.6D-24, -1.8D-24, -3.5D-17, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.073291  1 B  d  0              25     -0.707902  1 B  d  0       
+    22     -0.619665  1 B  d  2              27      0.408707  1 B  d  2       
+    30      0.234714  1 B  d  0              32     -0.135512  1 B  d  2       
+
+ Vector   35  Occ=0.000000D+00  E= 2.122979D+00  Symmetry=b1
+              MO Center=  3.9D-19, -3.0D-17, -2.8D-17, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      1.239330  1 B  d  1              26     -0.817415  1 B  d  1       
+    31      0.271024  1 B  d  1       
+
+ Vector   36  Occ=0.000000D+00  E= 2.118214D+00  Symmetry=a2
+              MO Center= -1.0D-18,  1.9D-17,  5.1D-15, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.239635  1 B  d -2              23     -0.831389  1 B  d -2       
+    28      0.274854  1 B  d -2       
+
+ Vector   37  Occ=0.000000D+00  E= 2.116922D+00  Symmetry=a1
+              MO Center= -2.1D-26, -1.4D-17, -2.9D-17, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.073468  1 B  d  2              27     -0.723725  1 B  d  2       
+    20      0.619767  1 B  d  0              25     -0.417843  1 B  d  0       
+    32      0.239090  1 B  d  2              30      0.138039  1 B  d  0       
+     2      0.028789  1 B  s          
+
+ Vector   38  Occ=0.000000D+00  E= 2.118214D+00  Symmetry=b2
+              MO Center= -5.6D-18, -9.0D-24, -2.3D-17, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      1.239635  1 B  d -1              24     -0.831389  1 B  d -1       
+    29      0.274854  1 B  d -1       
+
+ Vector   39  Occ=0.000000D+00  E= 2.219332D+00  Symmetry=b2
+              MO Center=  1.3D-20,  1.7D-18, -5.3D-17, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.922381  1 B  f -3              35      0.714473  1 B  f -1       
+    40     -0.402782  1 B  f -3              42     -0.311993  1 B  f -1       
+
+ Vector   40  Occ=0.000000D+00  E= 2.217452D+00  Symmetry=a1
+              MO Center=  5.9D-19, -1.6D-20, -6.4D-17, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    38      0.922362  1 B  f  2              36      0.714459  1 B  f  0       
+    45     -0.402543  1 B  f  2              43     -0.311808  1 B  f  0       
+
+ Vector   41  Occ=0.000000D+00  E= 2.211760D+00  Symmetry=a2
+              MO Center=  2.3D-18, -2.3D-18, -4.9D-15, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.166635  1 B  f -2              41     -0.508314  1 B  f -2       
+
+ Vector   42  Occ=0.000000D+00  E= 2.217452D+00  Symmetry=b1
+              MO Center= -7.4D-27, -2.2D-17,  8.4D-17, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.129659  1 B  f  3              46     -0.493012  1 B  f  3       
+    37      0.291677  1 B  f  1              44     -0.127295  1 B  f  1       
+
+ Vector   43  Occ=0.000000D+00  E= 2.202113D+00  Symmetry=a1
+              MO Center= -8.0D-17,  1.2D-30,  2.7D-17, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.922187  1 B  f  0              38     -0.714323  1 B  f  2       
+    43     -0.400802  1 B  f  0              45      0.310460  1 B  f  2       
+
+ Vector   44  Occ=0.000000D+00  E= 2.211760D+00  Symmetry=b2
+              MO Center=  6.9D-19, -6.7D-19,  2.9D-17, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.922306  1 B  f -1              33     -0.714415  1 B  f -3       
+    42     -0.401858  1 B  f -1              40      0.311278  1 B  f -3       
+
+ Vector   45  Occ=0.000000D+00  E= 2.202113D+00  Symmetry=b1
+              MO Center=  8.2D-27,  4.8D-27,  5.7D-17, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      1.129444  1 B  f  1              44     -0.490880  1 B  f  1       
+    39     -0.291621  1 B  f  3              46      0.126745  1 B  f  3       
+
+ Vector   46  Occ=0.000000D+00  E= 3.173761D+00  Symmetry=a1
+              MO Center=  2.3D-26,  6.6D-18, -2.1D-17, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      3.591677  1 B  s                  3     -2.566343  1 B  s          
+     1      2.484755  1 B  s                  4     -2.293309  1 B  s          
+     5      0.735227  1 B  s          
+
+
+                     DFT Final Beta Molecular Orbital Analysis
+                     -----------------------------------------
+
+ Vector    1  Occ=1.000000D+00  E=-7.686734D+00  Symmetry=a1
+              MO Center=  3.1D-32, -1.2D-28, -1.2D-19, r^2= 4.0D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.981117  1 B  s                  3      0.035536  1 B  s          
+
+ Vector    2  Occ=1.000000D+00  E=-4.465401D-01  Symmetry=a1
+              MO Center= -7.7D-17,  2.2D-16, -1.3D-16, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.551304  1 B  s                  4      0.422056  1 B  s          
+     3      0.114160  1 B  s                 27      0.026984  1 B  d  2       
+
+ Vector    3  Occ=0.000000D+00  E= 1.312373D-01  Symmetry=b2
+              MO Center=  2.7D-18,  2.3D-15, -5.2D-16, r^2= 7.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.995150  1 B  py                16     -0.753666  1 B  py         
+     7      0.215706  1 B  py                10      0.156767  1 B  py         
+
+ Vector    4  Occ=0.000000D+00  E= 2.922249D-02  Symmetry=a1
+              MO Center=  2.8D-31, -1.5D-30, -5.3D-15, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.792294  1 B  pz                11      0.203349  1 B  pz         
+    14      0.144112  1 B  pz                 8      0.116324  1 B  pz         
+
+ Vector    5  Occ=0.000000D+00  E= 9.599711D-02  Symmetry=b1
+              MO Center=  7.7D-17, -3.6D-31,  1.3D-15, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15     -0.938155  1 B  px                12      0.884849  1 B  px         
+     6      0.207405  1 B  px                 9      0.194089  1 B  px         
+
+ Vector    6  Occ=0.000000D+00  E= 7.051304D-02  Symmetry=a1
+              MO Center=  6.5D-16, -4.0D-15,  3.0D-15, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      1.659850  1 B  s                  4     -1.133266  1 B  s          
+     1      0.070028  1 B  s                 32      0.041225  1 B  d  2       
+     3     -0.026424  1 B  s          
+
+ Vector    7  Occ=0.000000D+00  E= 4.389647D-02  Symmetry=b2
+              MO Center=  3.6D-17,  3.0D-15, -5.5D-15, r^2= 1.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.989419  1 B  py                10      0.134352  1 B  py         
+     7      0.060654  1 B  py                13     -0.055467  1 B  py         
+
+ Vector    8  Occ=0.000000D+00  E= 9.599711D-02  Symmetry=a1
+              MO Center= -5.4D-31,  1.3D-30,  2.2D-15, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17     -0.938155  1 B  pz                14      0.884849  1 B  pz         
+     8      0.207405  1 B  pz                11      0.194089  1 B  pz         
+
+ Vector    9  Occ=0.000000D+00  E= 2.922249D-02  Symmetry=b1
+              MO Center= -6.5D-16, -3.6D-30, -9.9D-16, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.792294  1 B  px                 9      0.203349  1 B  px         
+    12      0.144112  1 B  px                 6      0.116324  1 B  px         
+
+ Vector   10  Occ=0.000000D+00  E= 2.003996D-01  Symmetry=a1
+              MO Center=  1.3D-23, -7.8D-16, -2.0D-16, r^2= 8.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.928022  1 B  d  2              30      0.535794  1 B  d  0       
+    27     -0.129792  1 B  d  2               5     -0.087635  1 B  s          
+     4      0.084038  1 B  s                 25     -0.074935  1 B  d  0       
+     2     -0.039183  1 B  s                 22      0.031757  1 B  d  2       
+
+ Vector   11  Occ=0.000000D+00  E= 1.971424D-01  Symmetry=b2
+              MO Center= -1.9D-31, -1.9D-30,  5.2D-15, r^2= 8.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29      1.070097  1 B  d -1              24     -0.144205  1 B  d -1       
+    19      0.036824  1 B  d -1       
+
+ Vector   12  Occ=0.000000D+00  E= 1.971424D-01  Symmetry=a2
+              MO Center= -3.9D-17,  1.3D-30,  4.5D-16, r^2= 8.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      1.070097  1 B  d -2              23     -0.144205  1 B  d -2       
+    18      0.036824  1 B  d -2       
+
+ Vector   13  Occ=0.000000D+00  E= 1.883506D-01  Symmetry=b1
+              MO Center=  7.7D-17,  1.6D-16, -1.6D-15, r^2= 8.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.062401  1 B  d  1              26     -0.127947  1 B  d  1       
+    21      0.035991  1 B  d  1       
+
+ Vector   14  Occ=0.000000D+00  E= 1.883506D-01  Symmetry=a1
+              MO Center= -2.1D-22, -1.6D-17,  3.3D-16, r^2= 8.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.920066  1 B  d  0              32     -0.531201  1 B  d  2       
+    25     -0.110806  1 B  d  0              27      0.063974  1 B  d  2       
+    20      0.031169  1 B  d  0       
+
+ Vector   15  Occ=0.000000D+00  E= 4.385493D-01  Symmetry=b2
+              MO Center=  1.4D-17, -1.6D-20,  5.6D-16, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      1.419830  1 B  py                10     -1.123167  1 B  py         
+    16     -0.491987  1 B  py                 7     -0.259184  1 B  py         
+
+ Vector   16  Occ=0.000000D+00  E= 4.006725D-01  Symmetry=a1
+              MO Center= -3.4D-17,  1.4D-31, -2.8D-16, r^2= 5.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      1.478875  1 B  pz                11     -1.098214  1 B  pz         
+    17     -0.528397  1 B  pz                 8     -0.251322  1 B  pz         
+
+ Vector   17  Occ=0.000000D+00  E= 4.006725D-01  Symmetry=b1
+              MO Center=  1.9D-22, -1.3D-31,  2.1D-16, r^2= 5.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.478875  1 B  px                 9     -1.098214  1 B  px         
+    15     -0.528397  1 B  px                 6     -0.251322  1 B  px         
+
+ Vector   18  Occ=0.000000D+00  E= 5.299594D-01  Symmetry=a1
+              MO Center= -1.6D-26, -6.8D-16,  1.9D-16, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      2.813228  1 B  s                  2     -1.711621  1 B  s          
+     5     -1.157323  1 B  s                  1     -0.570138  1 B  s          
+     3     -0.344555  1 B  s                 27      0.047875  1 B  d  2       
+    32     -0.034509  1 B  d  2              25      0.027641  1 B  d  0       
+
+ Vector   19  Occ=0.000000D+00  E= 6.896828D-01  Symmetry=a1
+              MO Center= -1.5D-19, -9.6D-23, -4.6D-16, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      0.837735  1 B  f  2              43      0.648907  1 B  f  0       
+    38     -0.099573  1 B  f  2              36     -0.077129  1 B  f  0       
+    14     -0.038519  1 B  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 6.927692D-01  Symmetry=b2
+              MO Center=  1.1D-14, -3.4D-24,  1.5D-14, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.837849  1 B  f -3              42      0.648995  1 B  f -1       
+    33     -0.100214  1 B  f -3              35     -0.077625  1 B  f -1       
+    13     -0.047342  1 B  py         
+
+ Vector   21  Occ=0.000000D+00  E= 7.098149D-01  Symmetry=a1
+              MO Center= -6.6D-25, -8.3D-18,  3.9D-16, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      1.065785  1 B  d  2              25      0.615331  1 B  d  0       
+    32     -0.495193  1 B  d  2              30     -0.285900  1 B  d  0       
+     4     -0.123680  1 B  s                  5      0.052495  1 B  s          
+     2      0.049400  1 B  s                 22     -0.046705  1 B  d  2       
+     1      0.029647  1 B  s                 20     -0.026965  1 B  d  0       
+
+ Vector   22  Occ=0.000000D+00  E= 6.986692D-01  Symmetry=b2
+              MO Center=  6.4D-31,  9.6D-23, -3.1D-15, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.231129  1 B  d -1              29     -0.577298  1 B  d -1       
+    19     -0.051438  1 B  d -1       
+
+ Vector   23  Occ=0.000000D+00  E= 6.896828D-01  Symmetry=b1
+              MO Center=  1.0D-24, -2.5D-14,  2.4D-16, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.026011  1 B  f  3              44      0.264915  1 B  f  1       
+    39     -0.121952  1 B  f  3              12      0.038519  1 B  px         
+    37     -0.031488  1 B  f  1       
+
+ Vector   24  Occ=0.000000D+00  E= 6.806851D-01  Symmetry=a2
+              MO Center= -6.9D-28, -1.6D-16,  3.2D-15, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    41      1.059013  1 B  f -2              34     -0.123673  1 B  f -2       
+
+ Vector   25  Occ=0.000000D+00  E= 6.662904D-01  Symmetry=a1
+              MO Center=  9.9D-15, -1.4D-31, -2.6D-15, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    43      0.835965  1 B  f  0              45     -0.647536  1 B  f  2       
+    36     -0.094868  1 B  f  0              38      0.073484  1 B  f  2       
+
+ Vector   26  Occ=0.000000D+00  E= 6.806851D-01  Symmetry=b2
+              MO Center= -3.8D-28,  2.1D-25, -1.1D-14, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.837223  1 B  f -1              40     -0.648510  1 B  f -3       
+    35     -0.097772  1 B  f -1              33      0.075734  1 B  f -3       
+
+ Vector   27  Occ=0.000000D+00  E= 6.662904D-01  Symmetry=b1
+              MO Center= -4.7D-24,  1.0D-24, -6.7D-15, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      1.023844  1 B  f  1              46     -0.264355  1 B  f  3       
+    37     -0.116189  1 B  f  1              39      0.030000  1 B  f  3       
+
+ Vector   28  Occ=0.000000D+00  E= 6.986692D-01  Symmetry=a2
+              MO Center= -1.1D-14,  2.5D-14, -3.4D-15, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      1.231129  1 B  d -2              28     -0.577298  1 B  d -2       
+    18     -0.051438  1 B  d -2       
+
+ Vector   29  Occ=0.000000D+00  E= 6.695940D-01  Symmetry=b1
+              MO Center= -1.0D-14,  6.8D-17,  7.6D-15, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      1.228019  1 B  d  1              31     -0.589662  1 B  d  1       
+    21     -0.044444  1 B  d  1       
+
+ Vector   30  Occ=0.000000D+00  E= 6.695940D-01  Symmetry=a1
+              MO Center=  7.0D-25, -8.0D-18,  3.0D-15, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      1.063495  1 B  d  0              27     -0.614009  1 B  d  2       
+    30     -0.510662  1 B  d  0              32      0.294831  1 B  d  2       
+    20     -0.038490  1 B  d  0       
+
+ Vector   31  Occ=0.000000D+00  E= 1.604295D+00  Symmetry=b2
+              MO Center= -6.8D-21,  4.9D-20, -3.6D-16, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      1.540882  1 B  py                 7     -1.315681  1 B  py         
+    13     -0.808355  1 B  py                16      0.231285  1 B  py         
+
+ Vector   32  Occ=0.000000D+00  E= 1.560293D+00  Symmetry=a1
+              MO Center=  1.1D-19, -1.3D-26,  1.9D-17, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.547256  1 B  pz                 8     -1.314846  1 B  pz         
+    14     -0.820292  1 B  pz                17      0.235634  1 B  pz         
+
+ Vector   33  Occ=0.000000D+00  E= 1.560293D+00  Symmetry=b1
+              MO Center=  6.1D-26,  1.0D-16, -3.3D-17, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.547256  1 B  px                 6     -1.314846  1 B  px         
+    12     -0.820292  1 B  px                15      0.235634  1 B  px         
+
+ Vector   34  Occ=0.000000D+00  E= 2.184621D+00  Symmetry=a1
+              MO Center=  3.1D-25,  4.0D-18, -1.1D-16, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.072585  1 B  d  2              27     -0.697307  1 B  d  2       
+    20      0.619257  1 B  d  0              25     -0.402591  1 B  d  0       
+    32      0.229622  1 B  d  2              30      0.132572  1 B  d  0       
+     2     -0.050588  1 B  s                  4      0.045986  1 B  s          
+
+ Vector   35  Occ=0.000000D+00  E= 2.169950D+00  Symmetry=b2
+              MO Center=  8.1D-30,  1.3D-26, -2.1D-16, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      1.238974  1 B  d -1              24     -0.808137  1 B  d -1       
+    29      0.266575  1 B  d -1       
+
+ Vector   36  Occ=0.000000D+00  E= 2.129130D+00  Symmetry=b1
+              MO Center= -4.9D-18, -1.8D-25, -1.9D-16, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      1.239269  1 B  d  1              26     -0.815573  1 B  d  1       
+    31      0.270269  1 B  d  1       
+
+ Vector   37  Occ=0.000000D+00  E= 2.169950D+00  Symmetry=a2
+              MO Center=  1.1D-17, -8.4D-17, -8.4D-15, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.238974  1 B  d -2              23     -0.808137  1 B  d -2       
+    28      0.266575  1 B  d -2       
+
+ Vector   38  Occ=0.000000D+00  E= 2.129130D+00  Symmetry=a1
+              MO Center= -1.2D-26, -1.3D-24, -9.6D-17, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.073238  1 B  d  0              25     -0.706307  1 B  d  0       
+    22     -0.619634  1 B  d  2              27      0.407786  1 B  d  2       
+    30      0.234060  1 B  d  0              32     -0.135135  1 B  d  2       
+
+ Vector   39  Occ=0.000000D+00  E= 2.233844D+00  Symmetry=b2
+              MO Center= -1.7D-26,  2.4D-17, -1.7D-17, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.921874  1 B  f -1              33     -0.714081  1 B  f -3       
+    42     -0.398082  1 B  f -1              40      0.308353  1 B  f -3       
+
+ Vector   40  Occ=0.000000D+00  E= 2.252474D+00  Symmetry=a1
+              MO Center= -2.7D-18,  8.1D-32,  1.5D-16, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    38      0.921537  1 B  f  2              36      0.713820  1 B  f  0       
+    45     -0.396382  1 B  f  2              43     -0.307036  1 B  f  0       
+    11     -0.030206  1 B  pz         
+
+ Vector   41  Occ=0.000000D+00  E= 2.233844D+00  Symmetry=a2
+              MO Center=  1.7D-26, -6.8D-17,  8.2D-15, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.166089  1 B  f -2              41     -0.503538  1 B  f -2       
+
+ Vector   42  Occ=0.000000D+00  E= 2.252474D+00  Symmetry=b1
+              MO Center= -3.2D-25,  2.9D-30, -2.3D-18, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.128648  1 B  f  3              46     -0.485466  1 B  f  3       
+    37      0.291416  1 B  f  1              44     -0.125347  1 B  f  1       
+     9      0.030206  1 B  px         
+
+ Vector   43  Occ=0.000000D+00  E= 2.258811D+00  Symmetry=b2
+              MO Center=  5.8D-31,  1.3D-18, -2.7D-17, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.921381  1 B  f -3              35      0.713699  1 B  f -1       
+    40     -0.395783  1 B  f -3              42     -0.306572  1 B  f -1       
+    10     -0.038599  1 B  py         
+
+ Vector   44  Occ=0.000000D+00  E= 2.203806D+00  Symmetry=a1
+              MO Center=  8.0D-18, -3.7D-33,  8.0D-17, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.922178  1 B  f  0              38     -0.714316  1 B  f  2       
+    43     -0.400717  1 B  f  0              45      0.310394  1 B  f  2       
+
+ Vector   45  Occ=0.000000D+00  E= 2.203806D+00  Symmetry=b1
+              MO Center=  5.0D-27,  5.9D-33,  9.2D-17, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      1.129432  1 B  f  1              44     -0.490776  1 B  f  1       
+    39     -0.291618  1 B  f  3              46      0.126718  1 B  f  3       
+
+ Vector   46  Occ=0.000000D+00  E= 3.195226D+00  Symmetry=a1
+              MO Center= -2.2D-28, -6.2D-17, -6.3D-17, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      3.583563  1 B  s                  3     -2.568050  1 B  s          
+     1      2.481235  1 B  s                  4     -2.281005  1 B  s          
+     5      0.730814  1 B  s          
+
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      3      4      7      5      6      9      8     10
+ overlap   1.000  0.994  0.813  0.996  0.877  0.996  0.999  0.996  0.996  0.998
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     11     13     12     14     17     15     16     18     30     28
+ overlap   1.000  1.000  1.000  1.000  1.000  0.936  1.000  0.999  1.000  0.999
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     29     19     20     21     22     24     23     25     26     27
+ overlap   1.000  1.000  1.000  0.996  0.999  1.000  1.000  1.000  1.000  1.000
+
+
+   alpha     31     32     33     34     35     36     37     38     39     40
+    beta     33     31     32     38     36     37     34     35     43     40
+ overlap   1.000  0.999  1.000  1.000  1.000  1.000  0.999  1.000  1.000  1.000
+
+
+   alpha     41     42     43     44     45     46
+    beta     41     42     44     39     45     46
+ overlap   1.000  1.000  1.000  1.000  1.000  1.000
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7612 (Exact =     0.7500)
+
+
+ Task  times  cpu:        0.8s     wall:        0.8s
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+ Summary of allocated global arrays
+-----------------------------------
+  No active global arrays
+
+
+MA_summarize_allocated_blocks: starting scan ...
+MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
+MA usage statistics:
+
+	allocation statistics:
+					      heap	     stack
+					      ----	     -----
+	current number of blocks	         0	         0
+	maximum number of blocks	        19	        19
+	current total bytes		         0	         0
+	maximum total bytes		     80104	  22512584
+	maximum total K-bytes		        81	     22513
+	maximum total M-bytes		         1	        23
+
+
+                                     CITATION
+                                     --------
+                Please cite the following reference when publishing
+                           results obtained with NWChem:
+
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+
+                                      AUTHORS
+                                      -------
+  E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
+       A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
+   H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
+    K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
+     M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
+     S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
+      V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
+        J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
+        A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
+     D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
+     B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis,
+     A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
+   H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
+    K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
+   H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
+   A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
+   R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
+   K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
+                               A. T. Wong, Z. Zhang.
+
+ Total times  cpu:        2.4s     wall:        2.4s

From 7029680f5d4efa155180e507fb0cd63a206147ad Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 29 Feb 2024 16:32:28 -0800
Subject: [PATCH 266/407] remove SIMINT_VECTOR definition

---
 .github/workflows/github_actions.yml | 1 -
 1 file changed, 1 deletion(-)

diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
index 3fbfe78064..4268ad33be 100644
--- a/.github/workflows/github_actions.yml
+++ b/.github/workflows/github_actions.yml
@@ -429,7 +429,6 @@ jobs:
         CC: ${{ matrix.cc }}
         COMEX_MAX_NB_OUTSTANDING: 4
         SIMINT_MAXAM: 4
-        SIMINT_VECTOR: avx2
         BLAS_ENV:  ${{ matrix.blas }}
         BLAS_SIZE:  ${{ matrix.blas_size }}
         USE_OPENMP:  ${{ matrix.use_openmp }}

From ca3519ef50d51cbf6d282be773e99c6f5c76cc28 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 6 Mar 2024 16:45:14 -0800
Subject: [PATCH 267/407] imom input option

---
 QA/tests/dft_boron_imom/dft_boron_imom.nw  |    7 +-
 QA/tests/dft_boron_imom/dft_boron_imom.out | 2760 ++++++++++----------
 src/nwdft/input_dft/dft_input.F            |   17 +-
 3 files changed, 1400 insertions(+), 1384 deletions(-)

diff --git a/QA/tests/dft_boron_imom/dft_boron_imom.nw b/QA/tests/dft_boron_imom/dft_boron_imom.nw
index 44edf925ae..1606cd944d 100644
--- a/QA/tests/dft_boron_imom/dft_boron_imom.nw
+++ b/QA/tests/dft_boron_imom/dft_boron_imom.nw
@@ -20,20 +20,19 @@ end
 task dft 
 
 dft
- max_ovl
+ imom
  mult 2
  xc hfexch
  vectors input boron_ground.mos swap alpha 8 3 output boron_imom.mos
  convergence lshift 0.  density 1d-9
 end
 
-set dft:imom t
 task dft 
 
 
 dft
  vectors input boron_ground.mos swap alpha 8 3 output boron_mom.mos
+ max_ovl
 end
 
-set dft:imom f
-task dft 
\ No newline at end of file
+task dft 
diff --git a/QA/tests/dft_boron_imom/dft_boron_imom.out b/QA/tests/dft_boron_imom/dft_boron_imom.out
index 0961f60543..dc110b37fb 100644
--- a/QA/tests/dft_boron_imom/dft_boron_imom.out
+++ b/QA/tests/dft_boron_imom/dft_boron_imom.out
@@ -1,5 +1,5 @@
- argument  1 = /home/edo/nwchem/nwchem-flaccid-fraction/QA/tests/dft_boron_imom/dft_boron_imom.nw
-  NWChem w/ OpenMP: maximum threads =    1
+ argument  1 = /Users/edo/nwchem/nwchem-flaccid-fraction/QA/tests/dft_boron_imom/dft_boron_imom.nw
+  NWChem w/ OpenMP: maximum threads =   12
 
 
 
@@ -26,22 +26,21 @@ end
 task dft
 
 dft
- max_ovl
+ imom
  mult 2
  xc hfexch
  vectors input boron_ground.mos swap alpha 8 3 output boron_imom.mos
  convergence lshift 0.  density 1d-9
 end
 
-set dft:imom t
 task dft
 
 
 dft
  vectors input boron_ground.mos swap alpha 8 3 output boron_mom.mos
+ max_ovl
 end
 
-set dft:imom f
 task dft
 ================================================================================
 
@@ -83,21 +82,21 @@ task dft
            Job information
            ---------------
 
-    hostname        = mica
-    program         = /home/edo/nwchem/nwchem-flaccid-fraction/bin/LINUX64/nwchem
-    date            = Thu Feb 29 11:08:09 2024
+    hostname        = WE40672
+    program         = /Users/edo/nwchem/nwchem-flaccid-fraction/bin/MACX64/nwchem
+    date            = Wed Mar  6 16:42:03 2024
 
-    compiled        = Wed_Feb_28_17:24:33_2024
-    source          = /home/edo/nwchem/nwchem-flaccid-fraction
+    compiled        = Wed_Mar_06_16:41:40_2024
+    source          = /Users/edo/nwchem/nwchem-flaccid-fraction
     nwchem branch   = 7.2.1
-    nwchem revision = v7.2.0-beta1-1016-g1539d432fc
+    nwchem revision = v7.2.0-beta1-1043-g7029680f5d
     ga revision     = 5.8.0
     use scalapack   = T
-    input           = /home/edo/nwchem/nwchem-flaccid-fraction/QA/tests/dft_boron_imom/dft_boron_imom.nw
+    input           = /Users/edo/nwchem/nwchem-flaccid-fraction/QA/tests/dft_boron_imom/dft_boron_imom.nw
     prefix          = dft_boron_imom.
     data base       = ./dft_boron_imom.db
     status          = startup
-    nproc           =        1
+    nproc           =        2
     time left       =     -1s
 
 
@@ -105,8 +104,8 @@ task dft
            Memory information
            ------------------
 
-    heap     =     26214400 doubles =      200.0 Mbytes
-    stack    =     26214397 doubles =      200.0 Mbytes
+    heap     =     26214396 doubles =      200.0 Mbytes
+    stack    =     26214401 doubles =      200.0 Mbytes
     global   =     52428800 doubles =      400.0 Mbytes (distinct from heap & stack)
     total    =    104857597 doubles =      800.0 Mbytes
     verify   = yes
@@ -352,9 +351,9 @@ task dft
 
   Orbital symmetries:
 
-     1 a1          2 a1          3 b1          4 b2          5 a1      
-     6 a1          7 b1          8 b2          9 a1         10 a1      
-    11 a1         12 b2         13 a2      
+     1 a1          2 a1          3 a1          4 b2          5 b1      
+     6 a1          7 b1          8 a1          9 b2         10 a1      
+    11 a1         12 b1         13 a2      
 
 
    Symmetry analysis of molecular orbitals - initial beta
@@ -373,18 +372,30 @@ task dft
 
   Orbital symmetries:
 
-     1 a1          2 a1          3 b1          4 b2          5 a1      
-     6 a1          7 b1          8 b2          9 a1         10 a1      
-    11 a1         12 b2         13 a2      
+     1 a1          2 a1          3 a1          4 b2          5 b1      
+     6 a1          7 b1          8 a1          9 b2         10 a1      
+    11 a1         12 b1         13 a2      
 
    Time after variat. SCF:      0.2
    Time prior to 1st pass:      0.2
 
+ Integral file          = ./dft_boron_imom.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      6        Max. records in file   = 252999
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+ #quartets = 5.565D+03 #integrals = 7.297D+04 #direct =  0.0% #cached =100.0%
+
+
+File balance: exchanges=     0  moved=     0  time=   0.0
+
+
  !! scf_movecs_sym_adapt:   32 vectors were symmetry contaminated
 
   Symmetry fudging
 
- !! scf_movecs_sym_adapt:   32 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:   28 vectors were symmetry contaminated
 
 
  !! scf_movecs_sym_adapt:   22 vectors were symmetry contaminated
@@ -395,19 +406,83 @@ task dft
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       26.21            26212440
-          Stack Space remaining (MW):       26.21            26213916
+           Heap Space remaining (MW):       25.82            25819204
+          Stack Space remaining (MW):       26.21            26213924
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
  d= 0,ls=0.0,diis     1    -24.4800253006 -2.45D+01  6.06D-03  2.35D-02     0.3
                                                      1.54D-03  4.67D-03
 
- !! scf_movecs_sym_adapt:   32 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:   26 vectors were symmetry contaminated
 
   Symmetry fudging
 
- !! scf_movecs_sym_adapt:   30 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:   26 vectors were symmetry contaminated
+
+
+ !! scf_movecs_sym_adapt:   22 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:   22 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     2    -24.5217884924 -4.18D-02  2.33D-03  4.81D-03     0.4
+                                                     8.19D-04  1.40D-03
+
+ !! scf_movecs_sym_adapt:   22 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:   20 vectors were symmetry contaminated
+
+
+ !! scf_movecs_sym_adapt:   22 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:   22 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     3    -24.5295754720 -7.79D-03  1.89D-03  1.16D-03     0.4
+                                                     1.05D-03  4.78D-04
+
+ !! scf_movecs_sym_adapt:   22 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:   22 vectors were symmetry contaminated
+
+
+ !! scf_movecs_sym_adapt:   22 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:   22 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     4    -24.5320868941 -2.51D-03  3.24D-04  5.10D-05     0.5
+                                                     1.84D-04  1.76D-05
+
+ !! scf_movecs_sym_adapt:   22 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:   20 vectors were symmetry contaminated
+
+
+ !! scf_movecs_sym_adapt:   22 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:   22 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     5    -24.5321631225 -7.62D-05  9.88D-05  2.22D-06     0.5
+                                                     1.10D-04  5.03D-06
+
+ !! scf_movecs_sym_adapt:   22 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:   22 vectors were symmetry contaminated
 
 
  !! scf_movecs_sym_adapt:   22 vectors were symmetry contaminated
@@ -416,95 +491,31 @@ task dft
 
  !! scf_movecs_sym_adapt:   20 vectors were symmetry contaminated
 
- d= 0,ls=0.0,diis     2    -24.5217884924 -4.18D-02  2.33D-03  4.81D-03     0.3
-                                                     8.19D-04  1.40D-03
-
- !! scf_movecs_sym_adapt:   24 vectors were symmetry contaminated
-
-  Symmetry fudging
-
- !! scf_movecs_sym_adapt:   16 vectors were symmetry contaminated
-
-
- !! scf_movecs_sym_adapt:   20 vectors were symmetry contaminated
-
-  Symmetry fudging
-
- !! scf_movecs_sym_adapt:   14 vectors were symmetry contaminated
-
- d= 0,ls=0.0,diis     3    -24.5295754720 -7.79D-03  1.89D-03  1.16D-03     0.4
-                                                     1.05D-03  4.78D-04
-
- !! scf_movecs_sym_adapt:   16 vectors were symmetry contaminated
-
-  Symmetry fudging
-
- !! scf_movecs_sym_adapt:    8 vectors were symmetry contaminated
-
-
- !! scf_movecs_sym_adapt:   18 vectors were symmetry contaminated
-
-  Symmetry fudging
-
- !! scf_movecs_sym_adapt:   12 vectors were symmetry contaminated
-
- d= 0,ls=0.0,diis     4    -24.5320868941 -2.51D-03  3.24D-04  5.10D-05     0.5
-                                                     1.84D-04  1.76D-05
-
- !! scf_movecs_sym_adapt:   16 vectors were symmetry contaminated
-
-  Symmetry fudging
-
- !! scf_movecs_sym_adapt:   12 vectors were symmetry contaminated
-
-
- !! scf_movecs_sym_adapt:   20 vectors were symmetry contaminated
-
-  Symmetry fudging
-
- !! scf_movecs_sym_adapt:   16 vectors were symmetry contaminated
-
- d= 0,ls=0.0,diis     5    -24.5321631225 -7.62D-05  9.88D-05  2.22D-06     0.5
-                                                     1.10D-04  5.03D-06
-
- !! scf_movecs_sym_adapt:   20 vectors were symmetry contaminated
-
-  Symmetry fudging
-
- !! scf_movecs_sym_adapt:   12 vectors were symmetry contaminated
-
-
- !! scf_movecs_sym_adapt:   18 vectors were symmetry contaminated
-
-  Symmetry fudging
-
- !! scf_movecs_sym_adapt:   12 vectors were symmetry contaminated
-
   Resetting Diis
  d= 0,ls=0.0,diis     6    -24.5321713859 -8.26D-06  1.42D-05  1.09D-07     0.6
                                                      1.24D-05  6.05D-08
 
- !! scf_movecs_sym_adapt:   20 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:   18 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:   12 vectors were symmetry contaminated
+
+
+ !! scf_movecs_sym_adapt:   22 vectors were symmetry contaminated
 
   Symmetry fudging
 
  !! scf_movecs_sym_adapt:   18 vectors were symmetry contaminated
 
-
- !! scf_movecs_sym_adapt:   20 vectors were symmetry contaminated
-
-  Symmetry fudging
-
- !! scf_movecs_sym_adapt:   14 vectors were symmetry contaminated
-
- d= 0,ls=0.0,diis     7    -24.5321715283 -1.42D-07  1.74D-06  2.00D-09     0.7
+ d= 0,ls=0.0,diis     7    -24.5321715283 -1.42D-07  1.74D-06  2.00D-09     0.6
                                                      4.01D-07  2.60D-10
 
 
          Total DFT energy =      -24.532171528273
-      One electron energy =      -32.365433186348
-           Coulomb energy =       11.602111652558
-    Exchange-Corr. energy =       -3.768849994483
+      One electron energy =      -32.365433186358
+           Coulomb energy =       11.602111652570
+    Exchange-Corr. energy =       -3.768849994484
  Nuclear repulsion energy =        0.000000000000
 
  Numeric. integr. density =        0.000000000000
@@ -518,9 +529,9 @@ task dft
 
                      irrep           alpha         beta
                      --------     --------     --------
-                     a1                2.0          2.0
+                     a1                3.0          2.0
                      a2                0.0          0.0
-                     b1                1.0          0.0
+                     b1                0.0          0.0
                      b2                0.0          0.0
 
 
@@ -528,334 +539,316 @@ task dft
                     ------------------------------------------
 
  Vector    1  Occ=1.000000D+00  E=-7.701729D+00  Symmetry=a1
-              MO Center=  9.1D-25, -1.0D-26,  1.9D-19, r^2= 4.0D-02
+              MO Center=  5.8D-28,  9.6D-27,  4.3D-21, r^2= 4.0D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.979333  1 B  s                  3      0.038646  1 B  s          
 
  Vector    2  Occ=1.000000D+00  E=-5.453998D-01  Symmetry=a1
-              MO Center=  2.9D-16, -8.7D-17,  1.2D-16, r^2= 1.3D+00
+              MO Center= -3.4D-18, -2.4D-16, -1.1D-15, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      0.589301  1 B  s                  4      0.386871  1 B  s          
-     3      0.124323  1 B  s                 27      0.031713  1 B  d  2       
+     3      0.124323  1 B  s                 25      0.036619  1 B  d  0       
 
- Vector    3  Occ=1.000000D+00  E=-3.184818D-01  Symmetry=b1
-              MO Center= -5.8D-16, -3.6D-16,  4.2D-17, r^2= 1.7D+00
+ Vector    3  Occ=1.000000D+00  E=-3.184818D-01  Symmetry=a1
+              MO Center=  3.1D-18, -4.7D-19,  1.0D-15, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.513714  1 B  px                 6      0.338619  1 B  px         
-    12      0.335614  1 B  px         
+    11      0.513714  1 B  pz                 8      0.338619  1 B  pz         
+    14      0.335614  1 B  pz         
 
- Vector    4  Occ=0.000000D+00  E= 2.484034D-02  Symmetry=a1
-              MO Center=  2.7D-32, -6.6D-33, -3.0D-15, r^2= 1.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.716102  1 B  pz                11      0.234288  1 B  pz         
-    14      0.198805  1 B  pz                 8      0.138304  1 B  pz         
-
- Vector    5  Occ=0.000000D+00  E= 2.484034D-02  Symmetry=b2
-              MO Center=  2.6D-31,  8.7D-17, -1.4D-16, r^2= 1.0D+01
+ Vector    4  Occ=0.000000D+00  E= 2.484034D-02  Symmetry=b2
+              MO Center=  1.3D-31,  2.4D-16, -3.2D-16, r^2= 1.0D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     16      0.716102  1 B  py                10      0.234288  1 B  py         
     13      0.198805  1 B  py                 7      0.138304  1 B  py         
 
- Vector    6  Occ=0.000000D+00  E= 5.910935D-02  Symmetry=b1
-              MO Center=  8.6D-15, -7.5D-16, -1.6D-16, r^2= 2.0D+01
+ Vector    5  Occ=0.000000D+00  E= 2.484034D-02  Symmetry=b1
+              MO Center=  3.4D-18, -1.8D-31, -2.5D-15, r^2= 1.0D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.182620  1 B  px                12     -0.401276  1 B  px         
-     6     -0.082595  1 B  px                 9     -0.041451  1 B  px         
+    15      0.716102  1 B  px                 9      0.234288  1 B  px         
+    12      0.198805  1 B  px                 6      0.138304  1 B  px         
+
+ Vector    6  Occ=0.000000D+00  E= 5.910935D-02  Symmetry=a1
+              MO Center=  3.0D-14, -7.3D-15, -2.8D-15, r^2= 2.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.182620  1 B  pz                14     -0.401276  1 B  pz         
+     8     -0.082595  1 B  pz                11     -0.041451  1 B  pz         
 
  Vector    7  Occ=0.000000D+00  E= 6.568609D-02  Symmetry=a1
-              MO Center= -8.0D-15,  3.1D-15,  1.4D-15, r^2= 1.2D+01
+              MO Center=  3.0D-15, -4.1D-20, -5.0D-16, r^2= 1.2D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      1.638219  1 B  s                  4     -1.068183  1 B  s          
      1      0.061029  1 B  s                  3     -0.031507  1 B  s          
-     2     -0.027680  1 B  s                 32     -0.027274  1 B  d  2       
+    30     -0.031494  1 B  d  0               2     -0.027680  1 B  s          
 
- Vector    8  Occ=0.000000D+00  E= 8.848721D-02  Symmetry=b2
-              MO Center=  2.9D-29, -3.1D-15, -9.6D-16, r^2= 1.3D+01
+ Vector    8  Occ=0.000000D+00  E= 8.848721D-02  Symmetry=b1
+              MO Center= -3.0D-15,  2.1D-30,  8.2D-16, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.990806  1 B  px                12     -0.835544  1 B  px         
+     6     -0.203811  1 B  px                 9     -0.199701  1 B  px         
+
+ Vector    9  Occ=0.000000D+00  E= 8.848721D-02  Symmetry=b2
+              MO Center=  5.6D-32,  4.4D-20, -1.1D-15, r^2= 1.3D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     16      0.990806  1 B  py                13     -0.835544  1 B  py         
      7     -0.203811  1 B  py                10     -0.199701  1 B  py         
 
- Vector    9  Occ=0.000000D+00  E= 8.848721D-02  Symmetry=a1
-              MO Center= -1.1D-31, -2.5D-31,  4.7D-16, r^2= 1.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.990806  1 B  pz                14     -0.835544  1 B  pz         
-     8     -0.203811  1 B  pz                11     -0.199701  1 B  pz         
-
  Vector   10  Occ=0.000000D+00  E= 1.881610D-01  Symmetry=a1
-              MO Center= -1.7D-29,  1.3D-32,  1.2D-15, r^2= 8.6D+00
+              MO Center= -1.9D-16,  3.7D-16,  3.1D-16, r^2= 8.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.919686  1 B  d  0              32      0.530981  1 B  d  2       
-    25     -0.110043  1 B  d  0              27     -0.063533  1 B  d  2       
-    20      0.031279  1 B  d  0       
+    32      1.061962  1 B  d  2              27     -0.127067  1 B  d  2       
+    22      0.036118  1 B  d  2       
 
- Vector   11  Occ=0.000000D+00  E= 1.881610D-01  Symmetry=b2
-              MO Center= -8.7D-33,  2.2D-31,  1.9D-15, r^2= 8.6D+00
+ Vector   11  Occ=0.000000D+00  E= 1.881610D-01  Symmetry=a2
+              MO Center= -1.9D-16, -1.3D-15, -6.0D-17, r^2= 8.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      1.061962  1 B  d -1              24     -0.127067  1 B  d -1       
-    19      0.036118  1 B  d -1       
+    28      1.061962  1 B  d -2              23     -0.127067  1 B  d -2       
+    18      0.036118  1 B  d -2       
 
  Vector   12  Occ=0.000000D+00  E= 1.890514D-01  Symmetry=b1
-              MO Center= -1.4D-32, -1.9D-33, -2.3D-16, r^2= 8.6D+00
+              MO Center= -3.0D-14,  5.7D-29,  2.2D-15, r^2= 8.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     31      1.052844  1 B  d  1              26     -0.109192  1 B  d  1       
     21      0.039237  1 B  d  1       
 
- Vector   13  Occ=0.000000D+00  E= 1.890514D-01  Symmetry=a2
-              MO Center=  2.2D-32,  7.7D-16,  6.2D-16, r^2= 8.6D+00
+ Vector   13  Occ=0.000000D+00  E= 1.890514D-01  Symmetry=b2
+              MO Center=  1.4D-28,  7.2D-15,  1.2D-16, r^2= 8.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      1.052844  1 B  d -2              23     -0.109192  1 B  d -2       
-    18      0.039237  1 B  d -2       
+    29      1.052844  1 B  d -1              24     -0.109192  1 B  d -1       
+    19      0.039237  1 B  d -1       
 
  Vector   14  Occ=0.000000D+00  E= 1.897693D-01  Symmetry=a1
-              MO Center= -2.3D-16,  1.3D-22,  1.0D-16, r^2= 8.5D+00
+              MO Center=  5.0D-22, -6.8D-24, -4.1D-16, r^2= 8.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.909150  1 B  d  2              30     -0.524898  1 B  d  0       
-    27     -0.090977  1 B  d  2               4     -0.055270  1 B  s          
-     5      0.053960  1 B  s                 25      0.052526  1 B  d  0       
-    22      0.034316  1 B  d  2       
+    30      1.049796  1 B  d  0              25     -0.105052  1 B  d  0       
+     4     -0.055270  1 B  s                  5      0.053960  1 B  s          
+    20      0.039624  1 B  d  0       
 
- Vector   15  Occ=0.000000D+00  E= 3.451676D-01  Symmetry=b1
-              MO Center= -3.9D-18,  4.8D-18,  4.4D-16, r^2= 7.1D+00
+ Vector   15  Occ=0.000000D+00  E= 3.451676D-01  Symmetry=a1
+              MO Center=  7.3D-20, -3.8D-18, -9.6D-16, r^2= 7.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.629681  1 B  px                 9     -0.927634  1 B  px         
-    15     -0.619254  1 B  px                 6     -0.215067  1 B  px         
+    14      1.629681  1 B  pz                11     -0.927634  1 B  pz         
+    17     -0.619254  1 B  pz                 8     -0.215067  1 B  pz         
 
- Vector   16  Occ=0.000000D+00  E= 3.910295D-01  Symmetry=b2
-              MO Center= -3.8D-33,  4.8D-23, -3.7D-16, r^2= 5.6D+00
+ Vector   16  Occ=0.000000D+00  E= 3.910295D-01  Symmetry=b1
+              MO Center=  2.0D-16,  1.0D-15,  2.3D-16, r^2= 5.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.498726  1 B  px                 9     -1.084728  1 B  px         
+    15     -0.540313  1 B  px                 6     -0.249477  1 B  px         
+
+ Vector   17  Occ=0.000000D+00  E= 3.910295D-01  Symmetry=b2
+              MO Center= -2.0D-16, -3.5D-16,  2.2D-16, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     13      1.498726  1 B  py                10     -1.084728  1 B  py         
     16     -0.540313  1 B  py                 7     -0.249477  1 B  py         
 
- Vector   17  Occ=0.000000D+00  E= 3.910295D-01  Symmetry=a1
-              MO Center=  5.5D-32, -1.5D-34, -2.3D-17, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    14      1.498726  1 B  pz                11     -1.084728  1 B  pz         
-    17     -0.540313  1 B  pz                 8     -0.249477  1 B  pz         
-
  Vector   18  Occ=0.000000D+00  E= 5.060970D-01  Symmetry=a1
-              MO Center= -2.0D-16, -4.9D-23, -4.3D-17, r^2= 5.2D+00
+              MO Center=  6.5D-22, -3.7D-21,  4.4D-15, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      4      2.834761  1 B  s                  2     -1.679501  1 B  s          
      5     -1.187033  1 B  s                  1     -0.558989  1 B  s          
-     3     -0.352179  1 B  s                 27     -0.051217  1 B  d  2       
-    25      0.029570  1 B  d  0              32      0.028472  1 B  d  2       
+     3     -0.352179  1 B  s                 25     -0.059140  1 B  d  0       
+    30      0.032876  1 B  d  0       
 
  Vector   19  Occ=0.000000D+00  E= 6.528460D-01  Symmetry=a1
-              MO Center=  1.4D-16,  1.2D-21,  1.8D-16, r^2= 3.5D+00
+              MO Center=  1.0D-21, -1.1D-22, -8.1D-14, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      1.051890  1 B  d  2              25     -0.607309  1 B  d  0       
-    32     -0.526054  1 B  d  2              30      0.303717  1 B  d  0       
+    25      1.214617  1 B  d  0              30     -0.607434  1 B  d  0       
      4      0.123294  1 B  s                  2     -0.111196  1 B  s          
      5     -0.056958  1 B  s                  1     -0.030670  1 B  s          
+    20     -0.025142  1 B  d  0       
 
- Vector   20  Occ=0.000000D+00  E= 6.553915D-01  Symmetry=a2
-              MO Center=  6.0D-32,  3.3D-16,  6.2D-15, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.219192  1 B  d -2              28     -0.604498  1 B  d -2       
-    18     -0.028703  1 B  d -2       
-
- Vector   21  Occ=0.000000D+00  E= 6.553915D-01  Symmetry=b1
-              MO Center= -6.8D-34, -1.8D-32, -1.2D-14, r^2= 3.5D+00
+ Vector   20  Occ=0.000000D+00  E= 6.553915D-01  Symmetry=b1
+              MO Center=  2.0D-19, -1.1D-29, -5.7D-16, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     26      1.219192  1 B  d  1              31     -0.604498  1 B  d  1       
     21     -0.028703  1 B  d  1       
 
- Vector   22  Occ=0.000000D+00  E= 6.663393D-01  Symmetry=a1
-              MO Center= -1.7D-33,  5.7D-15,  5.8D-15, r^2= 4.1D+00
+ Vector   21  Occ=0.000000D+00  E= 6.553915D-01  Symmetry=b2
+              MO Center= -1.6D-31,  1.5D-16,  2.3D-16, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.835924  1 B  f  0              45      0.647504  1 B  f  2       
-    36     -0.094774  1 B  f  0              38     -0.073411  1 B  f  2       
+    24      1.219192  1 B  d -1              29     -0.604498  1 B  d -1       
+    19     -0.028703  1 B  d -1       
+
+ Vector   22  Occ=0.000000D+00  E= 6.663393D-01  Symmetry=b1
+              MO Center=  2.4D-20,  3.7D-16,  2.1D-28, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.057370  1 B  f  3              39     -0.119880  1 B  f  3       
 
  Vector   23  Occ=0.000000D+00  E= 6.663393D-01  Symmetry=b2
-              MO Center=  5.5D-28, -2.1D-18, -4.5D-13, r^2= 4.1D+00
+              MO Center=  3.6D-16, -5.0D-18,  4.4D-28, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      1.023794  1 B  f -1              40      0.264342  1 B  f -3       
-    35     -0.116074  1 B  f -1              33     -0.029970  1 B  f -3       
+    40      1.057370  1 B  f -3              33     -0.119880  1 B  f -3       
 
  Vector   24  Occ=0.000000D+00  E= 6.672704D-01  Symmetry=a1
-              MO Center= -1.0D-25,  2.1D-18, -2.7D-15, r^2= 3.4D+00
+              MO Center= -5.8D-17, -2.2D-16,  3.6D-15, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      1.062513  1 B  d  0              27      0.613442  1 B  d  2       
-    30     -0.511047  1 B  d  0              32     -0.295053  1 B  d  2       
-    20     -0.036889  1 B  d  0       
+    27      1.226884  1 B  d  2              32     -0.590106  1 B  d  2       
+    22     -0.042596  1 B  d  2       
 
- Vector   25  Occ=0.000000D+00  E= 6.672704D-01  Symmetry=b2
-              MO Center= -2.3D-14, -5.7D-15,  4.4D-13, r^2= 3.4D+00
+ Vector   25  Occ=0.000000D+00  E= 6.672704D-01  Symmetry=a2
+              MO Center= -4.8D-15,  8.6D-16, -1.4D-14, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.226884  1 B  d -1              29     -0.590106  1 B  d -1       
-    19     -0.042596  1 B  d -1       
+    23      1.226884  1 B  d -2              28     -0.590106  1 B  d -2       
+    18     -0.042596  1 B  d -2       
 
- Vector   26  Occ=0.000000D+00  E= 6.725492D-01  Symmetry=a2
-              MO Center=  2.3D-14,  1.1D-30, -6.8D-15, r^2= 4.1D+00
+ Vector   26  Occ=0.000000D+00  E= 6.725492D-01  Symmetry=a1
+              MO Center= -1.8D-17, -1.7D-17, -3.9D-15, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      1.056728  1 B  f  2              38     -0.118406  1 B  f  2       
+
+ Vector   27  Occ=0.000000D+00  E= 6.725492D-01  Symmetry=a2
+              MO Center=  4.2D-17, -1.2D-16,  1.4D-14, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     41      1.056728  1 B  f -2              34     -0.118406  1 B  f -2       
 
- Vector   27  Occ=0.000000D+00  E= 6.725492D-01  Symmetry=b1
-              MO Center=  1.0D-25,  5.6D-31,  1.2D-14, r^2= 4.1D+00
+ Vector   28  Occ=0.000000D+00  E= 6.762681D-01  Symmetry=b1
+              MO Center=  1.2D-16, -8.2D-16, -5.3D-16, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.835417  1 B  f  1              46      0.647111  1 B  f  3       
-    37     -0.093608  1 B  f  1              39     -0.072509  1 B  f  3       
-
- Vector   28  Occ=0.000000D+00  E= 6.762681D-01  Symmetry=a1
-              MO Center= -8.0D-25,  1.3D-17, -3.2D-15, r^2= 4.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.834924  1 B  f  2              43     -0.646730  1 B  f  0       
-    38     -0.092799  1 B  f  2              36      0.071881  1 B  f  0       
-    14      0.027476  1 B  pz         
+    44      1.056105  1 B  f  1              37     -0.117382  1 B  f  1       
+    12     -0.027476  1 B  px         
 
  Vector   29  Occ=0.000000D+00  E= 6.762681D-01  Symmetry=b2
-              MO Center=  1.1D-16,  1.3D-20,  6.5D-15, r^2= 4.1D+00
+              MO Center=  4.7D-15,  3.9D-16,  8.5D-16, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      1.022569  1 B  f -3              42     -0.264026  1 B  f -1       
-    33     -0.113655  1 B  f -3              35      0.029345  1 B  f -1       
+    42      1.056105  1 B  f -1              35     -0.117382  1 B  f -1       
     13      0.027476  1 B  py         
 
- Vector   30  Occ=0.000000D+00  E= 6.774827D-01  Symmetry=b1
-              MO Center=  1.8D-20, -1.9D-23, -7.6D-17, r^2= 4.1D+00
+ Vector   30  Occ=0.000000D+00  E= 6.774827D-01  Symmetry=a1
+              MO Center= -4.8D-18,  4.5D-18,  8.2D-14, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    46      0.834800  1 B  f  3              44     -0.646633  1 B  f  1       
-    39     -0.092525  1 B  f  3              37      0.071670  1 B  f  1       
-    12     -0.028913  1 B  px         
+    43      1.055948  1 B  f  0              36     -0.117036  1 B  f  0       
+    14      0.028913  1 B  pz         
 
- Vector   31  Occ=0.000000D+00  E= 1.523045D+00  Symmetry=b1
-              MO Center=  1.2D-20,  1.7D-24, -4.5D-16, r^2= 1.9D+00
+ Vector   31  Occ=0.000000D+00  E= 1.523045D+00  Symmetry=a1
+              MO Center= -2.6D-24,  2.4D-24, -4.1D-17, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.597986  1 B  px                 6     -1.296484  1 B  px         
-    12     -0.857302  1 B  px                15      0.245920  1 B  px         
+    11      1.597986  1 B  pz                 8     -1.296484  1 B  pz         
+    14     -0.857302  1 B  pz                17      0.245920  1 B  pz         
 
- Vector   32  Occ=0.000000D+00  E= 1.550609D+00  Symmetry=b2
-              MO Center=  8.2D-36,  1.9D-22, -5.3D-17, r^2= 1.8D+00
+ Vector   32  Occ=0.000000D+00  E= 1.550609D+00  Symmetry=b1
+              MO Center= -7.4D-17,  1.0D-18,  1.8D-16, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.551855  1 B  px                 6     -1.313673  1 B  px         
+    12     -0.825084  1 B  px                15      0.237143  1 B  px         
+
+ Vector   33  Occ=0.000000D+00  E= 1.550609D+00  Symmetry=b2
+              MO Center= -4.7D-18, -2.3D-16,  2.8D-17, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     10      1.551855  1 B  py                 7     -1.313673  1 B  py         
     13     -0.825084  1 B  py                16      0.237143  1 B  py         
 
- Vector   33  Occ=0.000000D+00  E= 1.550609D+00  Symmetry=a1
-              MO Center=  1.9D-32, -1.6D-23,  6.2D-17, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.551855  1 B  pz                 8     -1.313673  1 B  pz         
-    14     -0.825084  1 B  pz                17      0.237143  1 B  pz         
-
  Vector   34  Occ=0.000000D+00  E= 2.116917D+00  Symmetry=a1
-              MO Center= -1.7D-17,  3.7D-22,  1.4D-17, r^2= 1.3D+00
+              MO Center= -4.7D-23, -5.5D-23, -9.9D-17, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.073468  1 B  d  2              27     -0.723724  1 B  d  2       
-    20     -0.619767  1 B  d  0              25      0.417843  1 B  d  0       
-    32      0.239090  1 B  d  2              30     -0.138039  1 B  d  0       
-     2     -0.028788  1 B  s          
+    20      1.239534  1 B  d  0              25     -0.835685  1 B  d  0       
+    30      0.276078  1 B  d  0               2     -0.028788  1 B  s          
 
  Vector   35  Occ=0.000000D+00  E= 2.118209D+00  Symmetry=b1
-              MO Center=  4.7D-25, -2.4D-32,  2.2D-16, r^2= 1.3D+00
+              MO Center=  2.3D-17,  1.2D-16,  5.7D-17, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     21      1.239635  1 B  d  1              26     -0.831389  1 B  d  1       
     31      0.274854  1 B  d  1       
 
- Vector   36  Occ=0.000000D+00  E= 2.118209D+00  Symmetry=a2
-              MO Center= -1.1D-16, -5.0D-24, -1.7D-16, r^2= 1.3D+00
+ Vector   36  Occ=0.000000D+00  E= 2.118209D+00  Symmetry=b2
+              MO Center= -4.2D-17,  1.3D-17,  5.7D-16, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      1.239635  1 B  d -2              23     -0.831389  1 B  d -2       
-    28      0.274854  1 B  d -2       
+    19      1.239635  1 B  d -1              24     -0.831389  1 B  d -1       
+    29      0.274854  1 B  d -1       
 
  Vector   37  Occ=0.000000D+00  E= 2.122974D+00  Symmetry=a1
-              MO Center= -5.7D-31,  8.6D-22, -1.2D-16, r^2= 1.3D+00
+              MO Center=  4.3D-19, -3.9D-19,  1.4D-15, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.073291  1 B  d  0              25     -0.707903  1 B  d  0       
-    22      0.619665  1 B  d  2              27     -0.408708  1 B  d  2       
-    30      0.234714  1 B  d  0              32      0.135512  1 B  d  2       
+    22      1.239330  1 B  d  2              27     -0.817416  1 B  d  2       
+    32      0.271024  1 B  d  2       
 
- Vector   38  Occ=0.000000D+00  E= 2.122974D+00  Symmetry=b2
-              MO Center= -2.2D-32, -7.4D-25,  1.0D-15, r^2= 1.3D+00
+ Vector   38  Occ=0.000000D+00  E= 2.122974D+00  Symmetry=a2
+              MO Center= -6.6D-18, -1.5D-14, -2.6D-17, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    19      1.239330  1 B  d -1              24     -0.817416  1 B  d -1       
-    29      0.271024  1 B  d -1       
+    18      1.239330  1 B  d -2              23     -0.817416  1 B  d -2       
+    28      0.271024  1 B  d -2       
 
  Vector   39  Occ=0.000000D+00  E= 2.202108D+00  Symmetry=b2
-              MO Center= -5.9D-34, -4.5D-25, -1.7D-17, r^2= 1.6D+00
+              MO Center=  3.9D-17,  3.7D-17, -9.2D-29, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.129444  1 B  f -1              42     -0.490881  1 B  f -1       
-    33      0.291621  1 B  f -3              40     -0.126745  1 B  f -3       
+    33      1.166485  1 B  f -3              40     -0.506979  1 B  f -3       
 
- Vector   40  Occ=0.000000D+00  E= 2.202108D+00  Symmetry=a1
-              MO Center= -1.9D-32,  1.6D-17, -2.5D-16, r^2= 1.6D+00
+ Vector   40  Occ=0.000000D+00  E= 2.202108D+00  Symmetry=b1
+              MO Center= -7.7D-22,  1.5D-14,  9.7D-31, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.922187  1 B  f  0              38      0.714323  1 B  f  2       
-    43     -0.400802  1 B  f  0              45     -0.310460  1 B  f  2       
+    39      1.166485  1 B  f  3              46     -0.506979  1 B  f  3       
 
  Vector   41  Occ=0.000000D+00  E= 2.211754D+00  Symmetry=a2
-              MO Center=  1.9D-17,  1.8D-32,  1.2D-16, r^2= 1.6D+00
+              MO Center=  3.9D-32,  1.7D-33,  3.3D-17, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     34      1.166636  1 B  f -2              41     -0.508315  1 B  f -2       
 
- Vector   42  Occ=0.000000D+00  E= 2.211754D+00  Symmetry=b1
-              MO Center= -4.8D-30, -3.5D-32, -1.1D-16, r^2= 1.6D+00
+ Vector   42  Occ=0.000000D+00  E= 2.211754D+00  Symmetry=a1
+              MO Center= -8.1D-33, -1.3D-33, -1.4D-15, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.922306  1 B  f  1              39      0.714415  1 B  f  3       
-    44     -0.401858  1 B  f  1              46     -0.311278  1 B  f  3       
+    38      1.166636  1 B  f  2              45     -0.508315  1 B  f  2       
 
- Vector   43  Occ=0.000000D+00  E= 2.217446D+00  Symmetry=a1
-              MO Center=  8.5D-34,  1.0D-20,  4.3D-17, r^2= 1.6D+00
+ Vector   43  Occ=0.000000D+00  E= 2.217446D+00  Symmetry=b2
+              MO Center=  1.5D-17,  6.7D-19, -5.5D-16, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    38      0.922363  1 B  f  2              36     -0.714459  1 B  f  0       
-    45     -0.402543  1 B  f  2              43      0.311809  1 B  f  0       
+    35      1.166707  1 B  f -1              42     -0.509182  1 B  f -1       
 
- Vector   44  Occ=0.000000D+00  E= 2.217446D+00  Symmetry=b2
-              MO Center= -7.7D-33, -3.7D-22, -9.0D-16, r^2= 1.6D+00
+ Vector   44  Occ=0.000000D+00  E= 2.217446D+00  Symmetry=b1
+              MO Center= -1.4D-18,  3.0D-18,  9.5D-17, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.129659  1 B  f -3              40     -0.493013  1 B  f -3       
-    35     -0.291677  1 B  f -1              42      0.127295  1 B  f -1       
+    37      1.166707  1 B  f  1              44     -0.509182  1 B  f  1       
 
- Vector   45  Occ=0.000000D+00  E= 2.219326D+00  Symmetry=b1
-              MO Center=  4.0D-21, -9.1D-34, -1.4D-17, r^2= 1.6D+00
+ Vector   45  Occ=0.000000D+00  E= 2.219326D+00  Symmetry=a1
+              MO Center= -7.7D-34,  8.5D-34,  4.3D-17, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.922381  1 B  f  3              37     -0.714473  1 B  f  1       
-    46     -0.402782  1 B  f  3              44      0.311994  1 B  f  1       
+    36      1.166730  1 B  f  0              43     -0.509483  1 B  f  0       
 
  Vector   46  Occ=0.000000D+00  E= 3.173757D+00  Symmetry=a1
-              MO Center=  2.9D-18, -6.0D-26, -1.3D-16, r^2= 2.2D+00
+              MO Center=  1.6D-33, -1.5D-33,  1.1D-17, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      3.591677  1 B  s                  3     -2.566343  1 B  s          
@@ -867,338 +860,320 @@ task dft
                      -----------------------------------------
 
  Vector    1  Occ=1.000000D+00  E=-7.686746D+00  Symmetry=a1
-              MO Center= -1.1D-27, -6.8D-27,  2.2D-19, r^2= 4.0D-02
+              MO Center=  1.1D-25,  9.1D-28,  1.3D-19, r^2= 4.0D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.981117  1 B  s                  3      0.035535  1 B  s          
 
  Vector    2  Occ=1.000000D+00  E=-4.465527D-01  Symmetry=a1
-              MO Center= -1.6D-16, -2.5D-16, -4.2D-16, r^2= 1.4D+00
+              MO Center=  1.5D-16,  1.0D-16,  4.6D-16, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      0.551321  1 B  s                  4      0.422041  1 B  s          
-     3      0.114167  1 B  s                 27     -0.026981  1 B  d  2       
+     3      0.114167  1 B  s                 25     -0.031155  1 B  d  0       
 
  Vector    3  Occ=0.000000D+00  E= 2.922146D-02  Symmetry=b2
-              MO Center= -5.5D-33,  2.5D-16, -4.2D-16, r^2= 1.2D+01
+              MO Center=  2.7D-31, -1.1D-16,  1.2D-15, r^2= 1.2D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     16      0.792274  1 B  py                10      0.203360  1 B  py         
     13      0.144126  1 B  py                 7      0.116332  1 B  py         
 
- Vector    4  Occ=0.000000D+00  E= 2.922146D-02  Symmetry=a1
-              MO Center= -1.2D-32,  8.1D-33,  4.2D-15, r^2= 1.2D+01
+ Vector    4  Occ=0.000000D+00  E= 2.922146D-02  Symmetry=b1
+              MO Center= -1.5D-16, -9.3D-34,  4.5D-16, r^2= 1.2D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.792274  1 B  pz                11      0.203360  1 B  pz         
-    14      0.144126  1 B  pz                 8      0.116332  1 B  pz         
+    15      0.792274  1 B  px                 9      0.203360  1 B  px         
+    12      0.144126  1 B  px                 6      0.116332  1 B  px         
 
- Vector    5  Occ=0.000000D+00  E= 4.389597D-02  Symmetry=b1
-              MO Center=  3.6D-15, -4.7D-16, -1.7D-15, r^2= 1.6D+01
+ Vector    5  Occ=0.000000D+00  E= 4.389597D-02  Symmetry=a1
+              MO Center= -2.8D-15, -1.2D-15, -2.5D-15, r^2= 1.6D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.989405  1 B  px                 9      0.134361  1 B  px         
-     6      0.060661  1 B  px                12     -0.055451  1 B  px         
+    17      0.989405  1 B  pz                11      0.134361  1 B  pz         
+     8      0.060661  1 B  pz                14     -0.055451  1 B  pz         
 
  Vector    6  Occ=0.000000D+00  E= 7.051179D-02  Symmetry=a1
-              MO Center= -3.2D-15,  8.4D-17, -3.8D-15, r^2= 1.2D+01
+              MO Center=  5.3D-16,  6.1D-15,  2.4D-15, r^2= 1.2D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      1.659844  1 B  s                  4     -1.133246  1 B  s          
-     1      0.070026  1 B  s                 32     -0.041227  1 B  d  2       
+     1      0.070026  1 B  s                 30     -0.047605  1 B  d  0       
      3     -0.026425  1 B  s          
 
  Vector    7  Occ=0.000000D+00  E= 9.599415D-02  Symmetry=b2
-              MO Center=  2.2D-31, -8.4D-17,  1.4D-17, r^2= 1.1D+01
+              MO Center= -6.6D-32, -6.1D-15,  9.7D-17, r^2= 1.1D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     16     -0.938169  1 B  py                13      0.884829  1 B  py         
      7      0.207407  1 B  py                10      0.194095  1 B  py         
 
- Vector    8  Occ=0.000000D+00  E= 9.599415D-02  Symmetry=a1
-              MO Center= -4.2D-31,  5.5D-33,  7.4D-16, r^2= 1.1D+01
+ Vector    8  Occ=0.000000D+00  E= 9.599415D-02  Symmetry=b1
+              MO Center= -5.3D-16, -1.5D-31, -2.5D-16, r^2= 1.1D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17     -0.938169  1 B  pz                14      0.884829  1 B  pz         
-     8      0.207407  1 B  pz                11      0.194095  1 B  pz         
+    15     -0.938169  1 B  px                12      0.884829  1 B  px         
+     6      0.207407  1 B  px                 9      0.194095  1 B  px         
 
- Vector    9  Occ=0.000000D+00  E= 1.312319D-01  Symmetry=b1
-              MO Center= -7.8D-20,  1.1D-18,  4.9D-17, r^2= 7.9D+00
+ Vector    9  Occ=0.000000D+00  E= 1.312319D-01  Symmetry=a1
+              MO Center= -3.0D-17, -2.0D-17, -1.1D-15, r^2= 7.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.995126  1 B  px                15     -0.753680  1 B  px         
-     6      0.215710  1 B  px                 9      0.156783  1 B  px         
+    14      0.995126  1 B  pz                17     -0.753680  1 B  pz         
+     8      0.215710  1 B  pz                11      0.156783  1 B  pz         
 
  Vector   10  Occ=0.000000D+00  E= 1.883500D-01  Symmetry=a1
-              MO Center=  2.1D-29, -3.0D-31, -7.2D-16, r^2= 8.6D+00
+              MO Center= -5.5D-18, -3.2D-16, -3.5D-17, r^2= 8.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.920066  1 B  d  0              32      0.531200  1 B  d  2       
-    25     -0.110805  1 B  d  0              27     -0.063973  1 B  d  2       
-    20      0.031169  1 B  d  0       
+    32      1.062401  1 B  d  2              27     -0.127946  1 B  d  2       
+    22      0.035991  1 B  d  2       
 
- Vector   11  Occ=0.000000D+00  E= 1.883500D-01  Symmetry=b2
-              MO Center= -1.8D-31, -4.6D-34,  8.6D-16, r^2= 8.6D+00
+ Vector   11  Occ=0.000000D+00  E= 1.883500D-01  Symmetry=a2
+              MO Center= -3.5D-16,  3.2D-16, -2.1D-16, r^2= 8.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      1.062401  1 B  d -1              24     -0.127946  1 B  d -1       
-    19      0.035991  1 B  d -1       
+    28      1.062401  1 B  d -2              23     -0.127946  1 B  d -2       
+    18      0.035991  1 B  d -2       
 
- Vector   12  Occ=0.000000D+00  E= 1.971419D-01  Symmetry=a2
-              MO Center=  4.4D-32,  4.7D-16, -2.4D-16, r^2= 8.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      1.070096  1 B  d -2              23     -0.144203  1 B  d -2       
-    18      0.036824  1 B  d -2       
-
- Vector   13  Occ=0.000000D+00  E= 1.971419D-01  Symmetry=b1
-              MO Center=  2.0D-32, -8.9D-33,  1.4D-15, r^2= 8.7D+00
+ Vector   12  Occ=0.000000D+00  E= 1.971419D-01  Symmetry=b1
+              MO Center=  2.8D-15,  3.0D-30, -6.5D-16, r^2= 8.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     31      1.070096  1 B  d  1              26     -0.144203  1 B  d  1       
     21      0.036824  1 B  d  1       
 
- Vector   14  Occ=0.000000D+00  E= 2.003991D-01  Symmetry=a1
-              MO Center=  2.4D-17, -1.9D-22,  1.1D-17, r^2= 8.7D+00
+ Vector   13  Occ=0.000000D+00  E= 1.971419D-01  Symmetry=b2
+              MO Center=  7.0D-30,  1.2D-15, -1.4D-15, r^2= 8.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.928021  1 B  d  2              30     -0.535793  1 B  d  0       
-    27     -0.129790  1 B  d  2               5      0.087638  1 B  s          
-     4     -0.084041  1 B  s                 25      0.074934  1 B  d  0       
-     2      0.039182  1 B  s                 22      0.031757  1 B  d  2       
+    29      1.070096  1 B  d -1              24     -0.144203  1 B  d -1       
+    19      0.036824  1 B  d -1       
+
+ Vector   14  Occ=0.000000D+00  E= 2.003991D-01  Symmetry=a1
+              MO Center= -1.2D-21,  8.3D-24, -3.3D-17, r^2= 8.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.071586  1 B  d  0              25     -0.149868  1 B  d  0       
+     5      0.087638  1 B  s                  4     -0.084041  1 B  s          
+     2      0.039182  1 B  s                 20      0.036669  1 B  d  0       
 
  Vector   15  Occ=0.000000D+00  E= 4.006672D-01  Symmetry=b2
-              MO Center=  7.0D-34,  1.2D-22,  5.5D-17, r^2= 5.5D+00
+              MO Center=  3.0D-16,  3.0D-16,  5.7D-17, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     13      1.478885  1 B  py                10     -1.098207  1 B  py         
     16     -0.528402  1 B  py                 7     -0.251322  1 B  py         
 
- Vector   16  Occ=0.000000D+00  E= 4.006672D-01  Symmetry=a1
-              MO Center=  1.2D-31,  1.7D-34,  3.9D-16, r^2= 5.5D+00
+ Vector   16  Occ=0.000000D+00  E= 4.006672D-01  Symmetry=b1
+              MO Center=  7.6D-17, -1.8D-16, -1.4D-16, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      1.478885  1 B  pz                11     -1.098207  1 B  pz         
-    17     -0.528402  1 B  pz                 8     -0.251322  1 B  pz         
+    12      1.478885  1 B  px                 9     -1.098207  1 B  px         
+    15     -0.528402  1 B  px                 6     -0.251322  1 B  px         
 
- Vector   17  Occ=0.000000D+00  E= 4.385416D-01  Symmetry=b1
-              MO Center=  2.5D-19,  2.0D-17,  1.6D-16, r^2= 4.9D+00
+ Vector   17  Occ=0.000000D+00  E= 4.385416D-01  Symmetry=a1
+              MO Center=  1.7D-21,  6.9D-22,  9.1D-16, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.419845  1 B  px                 9     -1.123160  1 B  px         
-    15     -0.491995  1 B  px                 6     -0.259183  1 B  px         
+    14      1.419845  1 B  pz                11     -1.123160  1 B  pz         
+    17     -0.491995  1 B  pz                 8     -0.259183  1 B  pz         
 
  Vector   18  Occ=0.000000D+00  E= 5.299526D-01  Symmetry=a1
-              MO Center= -2.8D-16, -8.3D-24, -4.5D-16, r^2= 5.0D+00
+              MO Center= -2.5D-22, -8.7D-22, -7.8D-16, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      4      2.813235  1 B  s                  2     -1.711609  1 B  s          
      5     -1.157330  1 B  s                  1     -0.570134  1 B  s          
-     3     -0.344558  1 B  s                 27     -0.047875  1 B  d  2       
-    32      0.034508  1 B  d  2              25      0.027641  1 B  d  0       
+     3     -0.344558  1 B  s                 25     -0.055281  1 B  d  0       
+    30      0.039847  1 B  d  0       
 
- Vector   19  Occ=0.000000D+00  E= 6.662887D-01  Symmetry=a1
-              MO Center=  4.3D-28,  8.3D-16,  3.2D-15, r^2= 4.1D+00
+ Vector   19  Occ=0.000000D+00  E= 6.662887D-01  Symmetry=b2
+              MO Center= -1.1D-17, -1.2D-17, -2.4D-30, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.835965  1 B  f  0              45      0.647536  1 B  f  2       
-    36     -0.094867  1 B  f  0              38     -0.073484  1 B  f  2       
+    40      1.057421  1 B  f -3              33     -0.119999  1 B  f -3       
 
- Vector   20  Occ=0.000000D+00  E= 6.662887D-01  Symmetry=b2
-              MO Center= -7.6D-28,  1.4D-19,  7.0D-14, r^2= 4.1D+00
+ Vector   20  Occ=0.000000D+00  E= 6.662887D-01  Symmetry=b1
+              MO Center= -4.6D-17, -9.2D-17, -3.7D-31, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      1.023844  1 B  f -1              40      0.264355  1 B  f -3       
-    35     -0.116188  1 B  f -1              33     -0.030000  1 B  f -3       
+    46      1.057421  1 B  f  3              39     -0.119999  1 B  f  3       
 
  Vector   21  Occ=0.000000D+00  E= 6.695909D-01  Symmetry=a1
-              MO Center= -3.3D-20, -1.4D-19, -2.9D-15, r^2= 3.4D+00
+              MO Center=  1.3D-17,  1.0D-17, -2.5D-16, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      1.063494  1 B  d  0              27      0.614009  1 B  d  2       
-    30     -0.510663  1 B  d  0              32     -0.294831  1 B  d  2       
-    20     -0.038489  1 B  d  0       
+    27      1.228018  1 B  d  2              32     -0.589663  1 B  d  2       
+    22     -0.044443  1 B  d  2       
 
- Vector   22  Occ=0.000000D+00  E= 6.695909D-01  Symmetry=b2
-              MO Center= -7.2D-15, -8.3D-16, -7.5D-14, r^2= 3.4D+00
+ Vector   22  Occ=0.000000D+00  E= 6.695909D-01  Symmetry=a2
+              MO Center= -4.1D-17,  4.5D-16,  4.3D-15, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.228018  1 B  d -1              29     -0.589663  1 B  d -1       
-    19     -0.044443  1 B  d -1       
+    23      1.228018  1 B  d -2              28     -0.589663  1 B  d -2       
+    18     -0.044443  1 B  d -2       
 
- Vector   23  Occ=0.000000D+00  E= 6.806829D-01  Symmetry=b1
-              MO Center=  3.3D-20, -2.0D-27, -4.9D-15, r^2= 4.1D+00
+ Vector   23  Occ=0.000000D+00  E= 6.806829D-01  Symmetry=a1
+              MO Center= -1.4D-16,  1.7D-15,  2.6D-16, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.837223  1 B  f  1              46      0.648510  1 B  f  3       
-    37     -0.097772  1 B  f  1              39     -0.075734  1 B  f  3       
+    45      1.059012  1 B  f  2              38     -0.123672  1 B  f  2       
 
  Vector   24  Occ=0.000000D+00  E= 6.806829D-01  Symmetry=a2
-              MO Center=  7.2D-15, -2.5D-28, -5.7D-15, r^2= 4.1D+00
+              MO Center= -9.7D-16,  1.5D-15, -4.1D-15, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     41      1.059012  1 B  f -2              34     -0.123672  1 B  f -2       
 
- Vector   25  Occ=0.000000D+00  E= 6.896803D-01  Symmetry=a1
-              MO Center= -1.1D-23, -2.2D-19,  6.7D-16, r^2= 4.1D+00
+ Vector   25  Occ=0.000000D+00  E= 6.896803D-01  Symmetry=b1
+              MO Center=  6.8D-21, -4.7D-16,  3.4D-14, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.837735  1 B  f  2              43     -0.648906  1 B  f  0       
-    38     -0.099573  1 B  f  2              36      0.077129  1 B  f  0       
-    14      0.038519  1 B  pz         
+    44      1.059660  1 B  f  1              37     -0.125951  1 B  f  1       
+    12     -0.038519  1 B  px         
 
  Vector   26  Occ=0.000000D+00  E= 6.896803D-01  Symmetry=b2
-              MO Center=  2.6D-17, -7.7D-22,  3.9D-15, r^2= 4.1D+00
+              MO Center= -3.6D-18,  1.2D-18, -1.1D-16, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      1.026011  1 B  f -3              42     -0.264915  1 B  f -1       
-    33     -0.121951  1 B  f -3              13      0.038519  1 B  py         
-    35      0.031488  1 B  f -1       
+    42      1.059660  1 B  f -1              35     -0.125951  1 B  f -1       
+    13      0.038519  1 B  py         
 
- Vector   27  Occ=0.000000D+00  E= 6.927665D-01  Symmetry=b1
-              MO Center= -8.0D-22, -1.3D-19,  5.5D-16, r^2= 4.1D+00
+ Vector   27  Occ=0.000000D+00  E= 6.927665D-01  Symmetry=a1
+              MO Center=  3.4D-20, -2.2D-20,  7.3D-16, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    46      0.837848  1 B  f  3              44     -0.648995  1 B  f  1       
-    39     -0.100213  1 B  f  3              37      0.077625  1 B  f  1       
-    12     -0.047341  1 B  px         
+    43      1.059804  1 B  f  0              36     -0.126760  1 B  f  0       
+    14      0.047341  1 B  pz         
 
- Vector   28  Occ=0.000000D+00  E= 6.986644D-01  Symmetry=a2
-              MO Center= -2.6D-17,  1.2D-19,  5.8D-15, r^2= 3.4D+00
+ Vector   28  Occ=0.000000D+00  E= 6.986644D-01  Symmetry=b2
+              MO Center=  9.5D-16, -1.7D-15,  1.1D-16, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.231128  1 B  d -2              28     -0.577300  1 B  d -2       
-    18     -0.051436  1 B  d -2       
+    24      1.231128  1 B  d -1              29     -0.577300  1 B  d -1       
+    19     -0.051436  1 B  d -1       
 
  Vector   29  Occ=0.000000D+00  E= 6.986644D-01  Symmetry=b1
-              MO Center=  1.1D-23, -1.3D-31,  4.3D-15, r^2= 3.4D+00
+              MO Center=  1.4D-16, -1.5D-15, -3.3D-14, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     26      1.231128  1 B  d  1              31     -0.577300  1 B  d  1       
     21     -0.051436  1 B  d  1       
 
  Vector   30  Occ=0.000000D+00  E= 7.098093D-01  Symmetry=a1
-              MO Center=  1.0D-17, -9.8D-24, -3.4D-16, r^2= 3.4D+00
+              MO Center= -5.4D-24,  1.3D-22,  4.8D-17, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      1.065784  1 B  d  2              25     -0.615331  1 B  d  0       
-    32     -0.495195  1 B  d  2              30      0.285901  1 B  d  0       
-     4      0.123677  1 B  s                  5     -0.052494  1 B  s          
-     2     -0.049400  1 B  s                 22     -0.046703  1 B  d  2       
-     1     -0.029646  1 B  s                 20      0.026964  1 B  d  0       
+    25      1.230662  1 B  d  0              30     -0.571802  1 B  d  0       
+     4      0.123677  1 B  s                 20     -0.053928  1 B  d  0       
+     5     -0.052494  1 B  s                  2     -0.049400  1 B  s          
+     1     -0.029646  1 B  s          
 
- Vector   31  Occ=0.000000D+00  E= 1.560286D+00  Symmetry=b2
-              MO Center= -1.8D-18, -6.5D-23,  5.9D-17, r^2= 1.7D+00
+ Vector   31  Occ=0.000000D+00  E= 1.560286D+00  Symmetry=b1
+              MO Center= -1.5D-17, -2.2D-17,  6.7D-18, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.547259  1 B  px                 6     -1.314845  1 B  px         
+    12     -0.820294  1 B  px                15      0.235635  1 B  px         
+
+ Vector   32  Occ=0.000000D+00  E= 1.560286D+00  Symmetry=b2
+              MO Center=  3.5D-17,  5.1D-17,  2.9D-17, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     10      1.547259  1 B  py                 7     -1.314845  1 B  py         
     13     -0.820294  1 B  py                16      0.235635  1 B  py         
 
- Vector   32  Occ=0.000000D+00  E= 1.560286D+00  Symmetry=a1
-              MO Center= -1.1D-24, -7.1D-26,  1.9D-16, r^2= 1.7D+00
+ Vector   33  Occ=0.000000D+00  E= 1.604286D+00  Symmetry=a1
+              MO Center=  3.4D-25,  1.7D-25, -5.9D-17, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.547259  1 B  pz                 8     -1.314845  1 B  pz         
-    14     -0.820294  1 B  pz                17      0.235635  1 B  pz         
-
- Vector   33  Occ=0.000000D+00  E= 1.604286D+00  Symmetry=b1
-              MO Center= -1.2D-18,  3.1D-19,  5.8D-18, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.540885  1 B  px                 6     -1.315681  1 B  px         
-    12     -0.808358  1 B  px                15      0.231286  1 B  px         
+    11      1.540885  1 B  pz                 8     -1.315681  1 B  pz         
+    14     -0.808358  1 B  pz                17      0.231286  1 B  pz         
 
  Vector   34  Occ=0.000000D+00  E= 2.129123D+00  Symmetry=a1
-              MO Center= -5.4D-22,  2.3D-23, -4.0D-16, r^2= 1.3D+00
+              MO Center=  2.5D-20,  6.5D-21,  1.0D-15, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.073238  1 B  d  0              25     -0.706308  1 B  d  0       
-    22      0.619634  1 B  d  2              27     -0.407787  1 B  d  2       
-    30      0.234060  1 B  d  0              32      0.135135  1 B  d  2       
+    22      1.239269  1 B  d  2              27     -0.815575  1 B  d  2       
+    32      0.270270  1 B  d  2       
 
- Vector   35  Occ=0.000000D+00  E= 2.129123D+00  Symmetry=b2
-              MO Center= -6.6D-18,  2.7D-17,  5.6D-16, r^2= 1.3D+00
+ Vector   35  Occ=0.000000D+00  E= 2.129123D+00  Symmetry=a2
+              MO Center=  4.9D-17,  3.8D-17,  6.0D-18, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    19      1.239269  1 B  d -1              24     -0.815575  1 B  d -1       
-    29      0.270270  1 B  d -1       
+    18      1.239269  1 B  d -2              23     -0.815575  1 B  d -2       
+    28      0.270270  1 B  d -2       
 
- Vector   36  Occ=0.000000D+00  E= 2.169940D+00  Symmetry=b1
-              MO Center=  1.2D-24,  3.1D-32,  1.2D-15, r^2= 1.3D+00
+ Vector   36  Occ=0.000000D+00  E= 2.169940D+00  Symmetry=b2
+              MO Center=  1.9D-17, -6.0D-20,  4.8D-17, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      1.238974  1 B  d -1              24     -0.808139  1 B  d -1       
+    29      0.266576  1 B  d -1       
+
+ Vector   37  Occ=0.000000D+00  E= 2.169940D+00  Symmetry=b1
+              MO Center= -9.7D-20, -8.3D-18,  6.0D-17, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     21      1.238974  1 B  d  1              26     -0.808139  1 B  d  1       
     31      0.266576  1 B  d  1       
 
- Vector   37  Occ=0.000000D+00  E= 2.169940D+00  Symmetry=a2
-              MO Center=  1.7D-18, -2.4D-17,  2.9D-17, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      1.238974  1 B  d -2              23     -0.808139  1 B  d -2       
-    28      0.266576  1 B  d -2       
-
  Vector   38  Occ=0.000000D+00  E= 2.184611D+00  Symmetry=a1
-              MO Center=  2.0D-17,  1.9D-22,  8.9D-17, r^2= 1.3D+00
+              MO Center=  6.6D-23, -2.9D-22, -3.1D-17, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.072585  1 B  d  2              27     -0.697309  1 B  d  2       
-    20     -0.619257  1 B  d  0              25      0.402592  1 B  d  0       
-    32      0.229623  1 B  d  2              30     -0.132573  1 B  d  0       
-     2      0.050586  1 B  s                  4     -0.045984  1 B  s          
+    20      1.238514  1 B  d  0              25     -0.805183  1 B  d  0       
+    30      0.265146  1 B  d  0               2      0.050586  1 B  s          
+     4     -0.045984  1 B  s          
 
  Vector   39  Occ=0.000000D+00  E= 2.203801D+00  Symmetry=b2
-              MO Center=  1.7D-34, -5.4D-26,  1.7D-18, r^2= 1.6D+00
+              MO Center= -2.1D-17, -1.3D-20,  1.2D-28, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.129432  1 B  f -1              42     -0.490777  1 B  f -1       
-    33      0.291618  1 B  f -3              40     -0.126718  1 B  f -3       
+    33      1.166473  1 B  f -3              40     -0.506872  1 B  f -3       
 
- Vector   40  Occ=0.000000D+00  E= 2.203801D+00  Symmetry=a1
-              MO Center= -9.0D-33, -2.1D-17, -1.1D-16, r^2= 1.6D+00
+ Vector   40  Occ=0.000000D+00  E= 2.203801D+00  Symmetry=b1
+              MO Center= -2.6D-19, -7.7D-18,  2.5D-28, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.922178  1 B  f  0              38      0.714316  1 B  f  2       
-    43     -0.400717  1 B  f  0              45     -0.310394  1 B  f  2       
+    39      1.166473  1 B  f  3              46     -0.506872  1 B  f  3       
 
- Vector   41  Occ=0.000000D+00  E= 2.233838D+00  Symmetry=a2
-              MO Center=  3.7D-17, -1.2D-33,  1.2D-16, r^2= 1.5D+00
+ Vector   41  Occ=0.000000D+00  E= 2.233838D+00  Symmetry=a1
+              MO Center=  2.5D-33,  1.2D-32, -9.9D-16, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    38      1.166089  1 B  f  2              45     -0.503539  1 B  f  2       
+
+ Vector   42  Occ=0.000000D+00  E= 2.233838D+00  Symmetry=a2
+              MO Center= -1.7D-32, -1.4D-32, -5.0D-17, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     34      1.166089  1 B  f -2              41     -0.503539  1 B  f -2       
 
- Vector   42  Occ=0.000000D+00  E= 2.233838D+00  Symmetry=b1
-              MO Center=  5.4D-22,  9.8D-34, -1.1D-15, r^2= 1.5D+00
+ Vector   43  Occ=0.000000D+00  E= 2.252466D+00  Symmetry=b1
+              MO Center= -2.3D-17, -3.6D-17,  9.3D-17, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.921874  1 B  f  1              39      0.714081  1 B  f  3       
-    44     -0.398082  1 B  f  1              46     -0.308353  1 B  f  3       
+    37      1.165663  1 B  f  1              44     -0.501388  1 B  f  1       
+     9     -0.030204  1 B  px         
 
- Vector   43  Occ=0.000000D+00  E= 2.252466D+00  Symmetry=b2
-              MO Center=  2.5D-32, -2.2D-22, -3.0D-16, r^2= 1.5D+00
+ Vector   44  Occ=0.000000D+00  E= 2.252466D+00  Symmetry=b2
+              MO Center=  4.6D-17, -2.3D-17, -8.7D-17, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.128648  1 B  f -3              40     -0.485467  1 B  f -3       
-    35     -0.291416  1 B  f -1              42      0.125347  1 B  f -1       
+    35      1.165663  1 B  f -1              42     -0.501388  1 B  f -1       
     10      0.030204  1 B  py         
 
- Vector   44  Occ=0.000000D+00  E= 2.252466D+00  Symmetry=a1
-              MO Center=  1.2D-32, -8.4D-23, -3.4D-16, r^2= 1.5D+00
+ Vector   45  Occ=0.000000D+00  E= 2.258802D+00  Symmetry=a1
+              MO Center= -1.4D-33, -1.6D-33, -1.2D-16, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    38      0.921537  1 B  f  2              36     -0.713820  1 B  f  0       
-    45     -0.396382  1 B  f  2              43      0.307036  1 B  f  0       
-    11      0.030204  1 B  pz         
-
- Vector   45  Occ=0.000000D+00  E= 2.258802D+00  Symmetry=b1
-              MO Center= -2.7D-17, -2.8D-33, -2.8D-17, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.921382  1 B  f  3              37     -0.713699  1 B  f  1       
-    46     -0.395784  1 B  f  3              44      0.306573  1 B  f  1       
-     9     -0.038596  1 B  px         
+    36      1.165466  1 B  f  0              43     -0.500631  1 B  f  0       
+    11      0.038596  1 B  pz         
 
  Vector   46  Occ=0.000000D+00  E= 3.195216D+00  Symmetry=a1
-              MO Center= -1.3D-19, -4.8D-24, -1.7D-17, r^2= 2.1D+00
+              MO Center=  4.9D-34,  3.7D-33, -1.6D-18, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      3.583566  1 B  s                  3     -2.568050  1 B  s          
@@ -1211,27 +1186,27 @@ task dft
 
 
    alpha      1      2      3      4      5      6      7      8      9     10
-    beta      1      2      9      4      3      5      6      7      8     10
+    beta      1      2      9      3      4      5      6      8      7     10
  overlap   1.000  0.994  0.813  0.996  0.996  0.877  0.999  0.996  0.996  1.000
 
 
    alpha     11     12     13     14     15     16     17     18     19     20
-    beta     11     13     12     14     17     15     16     18     30     28
+    beta     11     12     13     14     17     16     15     18     30     29
  overlap   1.000  1.000  1.000  0.998  0.936  1.000  1.000  0.999  0.996  0.999
 
 
    alpha     21     22     23     24     25     26     27     28     29     30
-    beta     29     19     20     21     22     24     23     25     26     27
+    beta     28     20     19     21     22     23     24     25     26     27
  overlap   0.999  1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000
 
 
    alpha     31     32     33     34     35     36     37     38     39     40
-    beta     33     31     32     38     36     37     34     35     39     40
+    beta     33     31     32     38     37     36     34     35     39     40
  overlap   0.999  1.000  1.000  0.999  1.000  1.000  1.000  1.000  1.000  1.000
 
 
    alpha     41     42     43     44     45     46
-    beta     41     42     44     43     45     46
+    beta     42     41     44     43     45     46
  overlap   1.000  1.000  1.000  1.000  1.000  1.000
 
      --------------------------
@@ -1240,7 +1215,10 @@ task dft
       <S2> =      0.7612 (Exact =     0.7500)
 
 
- Task  times  cpu:        0.5s     wall:        0.5s
+ Parallel integral file used       3 records with       0 large values
+
+
+ Task  times  cpu:        0.7s     wall:        0.7s
 
 
                                 NWChem Input Module
@@ -1336,9 +1314,9 @@ task dft
 
   Orbital symmetries:
 
-     1 a1          2 a1          3 b2          4 a1          5 b2      
-     6 b1          7 a1          8 b1          9 a1         10 a1      
-    11 b2         12 b1         13 a2      
+     1 a1          2 a1          3 b1          4 b2          5 b1      
+     6 a1          7 a1          8 a1          9 b2         10 a1      
+    11 a2         12 b1         13 b2      
 
 
    Symmetry analysis of molecular orbitals - initial beta
@@ -1350,73 +1328,83 @@ task dft
 
   Orbital symmetries:
 
-     1 a1          2 a1          3 b2          4 a1          5 b1      
-     6 a1          7 b2          8 a1          9 b1         10 a1      
-    11 b2         12 a2         13 b1      
+     1 a1          2 a1          3 b2          4 b1          5 a1      
+     6 a1          7 b2          8 b1          9 a1         10 a1      
+    11 a2         12 b1         13 b2      
 
    Time after variat. SCF:      0.7
    Time prior to 1st pass:      0.7
 
+ Integral file          = ./dft_boron_imom.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      6        Max. records in file   = 252999
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+ #quartets = 5.565D+03 #integrals = 7.297D+04 #direct =  0.0% #cached =100.0%
+
+
+File balance: exchanges=     0  moved=     0  time=   0.0
+
+
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       26.21            26212440
-          Stack Space remaining (MW):       26.21            26213916
+           Heap Space remaining (MW):       25.82            25819204
+          Stack Space remaining (MW):       26.21            26213924
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
  d= 0,ls=0.0,diis     1    -24.3645959238 -2.44D+01  3.14D-02  5.14D-02     0.8
                                                      2.26D-03  1.12D-02
- d= 0,ls=0.0,diis     2    -24.5106980748 -1.46D-01  5.46D-03  1.31D-02     0.8
+ d= 0,ls=0.0,diis     2    -24.5106980748 -1.46D-01  5.46D-03  1.31D-02     0.9
                                                      1.49D-03  5.43D-03
  d= 0,ls=0.0,diis     3    -24.5290957009 -1.84D-02  3.47D-02  1.93D-03     0.9
                                                      9.02D-04  7.40D-04
- d= 0,ls=0.0,diis     4    -24.2858800456  2.43D-01  1.97D-03  2.10D-02     0.9
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+ d= 0,ls=0.0,diis     4    -24.2858800456  2.43D-01  1.97D-03  2.10D-02     1.0
                                                      7.16D-04  2.02D-02
  d= 0,ls=0.0,diis     5    -24.2936498516 -7.77D-03  2.99D-03  1.53D-02     1.0
                                                      1.15D-03  1.45D-02
- d= 0,ls=0.0,diis     6    -24.3032190278 -9.57D-03  4.05D-03  7.96D-03     1.1
+ d= 0,ls=0.0,diis     6    -24.3032190278 -9.57D-03  4.05D-03  7.96D-03     1.0
                                                      1.47D-03  7.25D-03
- d= 0,ls=0.0,diis     7    -24.3105846994 -7.37D-03  2.07D-03  2.05D-03     1.1
+ d= 0,ls=0.0,diis     7    -24.3105846997 -7.37D-03  2.07D-03  2.05D-03     1.1
                                                      8.14D-04  1.70D-03
 
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
   Symmetry fudging
+ d= 0,ls=0.0,diis     8    -24.3123061565 -1.72D-03  1.52D-03  3.10D-04     1.1
+                                                     5.49D-04  2.30D-04
 
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
   Symmetry fudging
- d= 0,ls=0.0,diis     8    -24.3123061571 -1.72D-03  1.52D-03  3.10D-04     1.2
-                                                     5.49D-04  2.30D-04
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
  d= 0,ls=0.0,diis     9    -24.3126411938 -3.35D-04  1.32D-04  1.68D-06     1.2
                                                      5.62D-05  2.71D-06
- d= 0,ls=0.0,diis    10    -24.3126425130 -1.32D-06  2.30D-05  4.07D-08     1.3
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+ d= 0,ls=0.0,diis    10    -24.3126425130 -1.32D-06  2.30D-05  4.07D-08     1.2
                                                      3.36D-06  3.38D-09
- d= 0,ls=0.0,diis    11    -24.3126424538  5.92D-08  1.01D-05  1.73D-08     1.4
+ d= 0,ls=0.0,diis    11    -24.3126424538  5.92D-08  1.01D-05  1.73D-08     1.2
                                                      4.40D-06  1.48D-08
- d= 0,ls=0.0,diis    12    -24.3126424625 -8.76D-09  1.92D-06  8.16D-10     1.4
-                                                     5.60D-07  5.68D-10
-
- !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
-
-  Symmetry fudging
-
- !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
-
- d= 0,ls=0.0,diis    13    -24.3126424629 -3.89D-10  3.77D-07  2.06D-11     1.5
+ d= 0,ls=0.0,diis    12    -24.3126424625 -8.76D-09  1.92D-06  8.16D-10     1.3
+                                                     5.60D-07  5.69D-10
+ d= 0,ls=0.0,diis    13    -24.3126424629 -3.89D-10  3.77D-07  2.05D-11     1.3
                                                      1.15D-07  1.60D-11
-
- !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
-
-  Symmetry fudging
-
- !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
-
- d= 0,ls=0.0,diis    14    -24.3126424629 -1.09D-11  1.03D-08  1.32D-14     1.5
+ d= 0,ls=0.0,diis    14    -24.3126424629 -1.09D-11  1.03D-08  1.32D-14     1.4
                                                      8.52D-10  2.96D-15
   Singularity in Pulay matrix. Error and Fock matrices removed. 
   Singularity in Pulay matrix. Error and Fock matrices removed. 
   Singularity in Pulay matrix. Error and Fock matrices removed. 
- d= 0,ls=0.0,diis    15    -24.3126424629  1.42D-14  1.35D-09  2.08D-16     1.6
+ d= 0,ls=0.0,diis    15    -24.3126424629  4.26D-14  1.35D-09  2.08D-16     1.4
                                                      1.17D-10  2.89D-17
   Singularity in Pulay matrix. Error and Fock matrices removed. 
   Singularity in Pulay matrix. Error and Fock matrices removed. 
@@ -1425,23 +1413,19 @@ task dft
   Singularity in Pulay matrix. Error and Fock matrices removed. 
   Singularity in Pulay matrix. Error and Fock matrices removed. 
   Singularity in Pulay matrix. Error and Fock matrices removed. 
-
- !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
-
-  Symmetry fudging
- d= 0,ls=0.0,diis    16    -24.3126424629  1.78D-14  7.79D-10  1.12D-17     1.6
+ d= 0,ls=0.0,diis    16    -24.3126424629  0.00D+00  7.79D-10  1.12D-17     1.4
                                                      3.63D-11  5.34D-18
 
 
-         Total DFT energy =      -24.312642462925
-      One electron energy =      -31.075156060450
-           Coulomb energy =       10.321820737826
-    Exchange-Corr. energy =       -3.559307140301
+         Total DFT energy =      -24.312642462926
+      One electron energy =      -31.075156060451
+           Coulomb energy =       10.321820737869
+    Exchange-Corr. energy =       -3.559307140344
  Nuclear repulsion energy =        0.000000000000
 
  Numeric. integr. density =        0.000000000000
 
-     Total iterative time =      1.0s
+     Total iterative time =      0.7s
 
 
 
@@ -1452,330 +1436,330 @@ task dft
                      --------     --------     --------
                      a1                2.0          2.0
                      a2                0.0          0.0
-                     b1                0.0          0.0
-                     b2                1.0          0.0
+                     b1                1.0          0.0
+                     b2                0.0          0.0
 
 
                     DFT Final Alpha Molecular Orbital Analysis
                     ------------------------------------------
 
  Vector    1  Occ=1.000000D+00  E=-8.019269D+00  Symmetry=a1
-              MO Center= -7.6D-33, -4.6D-31, -5.8D-20, r^2= 4.0D-02
+              MO Center= -5.5D-30, -2.1D-30, -1.1D-19, r^2= 4.0D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.981300  1 B  s                  3      0.035202  1 B  s          
 
  Vector    2  Occ=1.000000D+00  E=-7.223996D-01  Symmetry=a1
-              MO Center=  6.1D-21, -7.8D-17, -1.2D-15, r^2= 1.1D+00
+              MO Center= -6.4D-17, -1.5D-16, -7.3D-16, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      0.673983  1 B  s                  4      0.271849  1 B  s          
      3      0.173459  1 B  s          
 
- Vector    3  Occ=1.000000D+00  E=-7.597063D-02  Symmetry=b2
-              MO Center=  2.0D-15, -5.3D-15,  5.3D-17, r^2= 1.8D+01
+ Vector    3  Occ=1.000000D+00  E=-7.597063D-02  Symmetry=b1
+              MO Center= -1.4D-15, -5.3D-17,  6.4D-18, r^2= 1.8D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      1.081870  1 B  py                10     -0.195803  1 B  py         
-    13     -0.178617  1 B  py                 7     -0.121408  1 B  py         
+    15      1.081870  1 B  px                 9     -0.195803  1 B  px         
+    12     -0.178617  1 B  px                 6     -0.121408  1 B  px         
 
- Vector    4  Occ=0.000000D+00  E=-1.272734D-01  Symmetry=a1
-              MO Center=  5.5D-16, -1.6D-15,  3.2D-15, r^2= 2.1D+00
+ Vector    4  Occ=0.000000D+00  E=-1.272734D-01  Symmetry=b2
+              MO Center=  1.5D-31,  1.5D-16,  1.4D-15, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      0.467507  1 B  pz                14      0.398517  1 B  pz         
-     8      0.299620  1 B  pz                17      0.065325  1 B  pz         
+    10      0.467507  1 B  py                13      0.398517  1 B  py         
+     7      0.299620  1 B  py                16      0.065325  1 B  py         
 
- Vector    5  Occ=0.000000D+00  E=-1.345122D-01  Symmetry=b2
-              MO Center=  1.5D-16,  4.4D-16, -3.6D-16, r^2= 1.9D+00
+ Vector    5  Occ=0.000000D+00  E=-1.345122D-01  Symmetry=b1
+              MO Center= -1.3D-16, -7.0D-17, -5.0D-17, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      0.499427  1 B  py                13      0.356973  1 B  py         
-     7      0.320240  1 B  py                16      0.038670  1 B  py         
+     9      0.499427  1 B  px                12      0.356973  1 B  px         
+     6      0.320240  1 B  px                15      0.038670  1 B  px         
 
- Vector    6  Occ=0.000000D+00  E= 2.885012D-02  Symmetry=b1
-              MO Center= -5.3D-15,  1.1D-15, -4.2D-15, r^2= 1.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.133141  1 B  px                12     -0.315005  1 B  px         
-     9     -0.152103  1 B  px                 6     -0.117937  1 B  px         
-
- Vector    7  Occ=0.000000D+00  E=-5.331176D-03  Symmetry=a1
-              MO Center=  5.4D-15,  5.6D-15, -2.5D-15, r^2= 1.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      1.531037  1 B  s                  4     -0.808232  1 B  s          
-     2     -0.123252  1 B  s                 32     -0.061356  1 B  d  2       
-     3     -0.054770  1 B  s                 30     -0.035424  1 B  d  0       
-
- Vector    8  Occ=0.000000D+00  E=-1.272734D-01  Symmetry=b1
-              MO Center=  2.5D-16, -6.3D-17, -2.4D-17, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.467507  1 B  px                12      0.398517  1 B  px         
-     6      0.299620  1 B  px                15      0.065325  1 B  px         
-
- Vector    9  Occ=0.000000D+00  E= 2.885012D-02  Symmetry=a1
-              MO Center= -2.8D-17, -4.9D-16,  1.2D-15, r^2= 1.9D+01
+ Vector    6  Occ=0.000000D+00  E= 2.885012D-02  Symmetry=a1
+              MO Center= -1.3D-17,  2.7D-16, -3.3D-15, r^2= 1.9D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     17      1.133141  1 B  pz                14     -0.315005  1 B  pz         
     11     -0.152103  1 B  pz                 8     -0.117937  1 B  pz         
 
- Vector   10  Occ=0.000000D+00  E= 1.203889D-01  Symmetry=a1
-              MO Center= -4.0D-16,  1.6D-16, -1.6D-15, r^2= 8.3D+00
+ Vector    7  Occ=0.000000D+00  E=-5.331176D-03  Symmetry=a1
+              MO Center=  1.8D-15, -1.1D-16,  3.3D-15, r^2= 1.1D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.882638  1 B  d  2              30      0.509591  1 B  d  0       
-     5      0.065960  1 B  s                  2     -0.045694  1 B  s          
+     5      1.531037  1 B  s                  4     -0.808232  1 B  s          
+     2     -0.123252  1 B  s                 32      0.061356  1 B  d  2       
+     3     -0.054770  1 B  s                 30     -0.035424  1 B  d  0       
+
+ Vector    8  Occ=0.000000D+00  E=-1.272734D-01  Symmetry=a1
+              MO Center= -4.1D-31, -1.2D-31,  5.1D-16, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      0.467507  1 B  pz                14      0.398517  1 B  pz         
+     8      0.299620  1 B  pz                17      0.065325  1 B  pz         
+
+ Vector    9  Occ=0.000000D+00  E= 2.885012D-02  Symmetry=b2
+              MO Center=  6.4D-16,  6.2D-16,  5.3D-16, r^2= 1.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.133141  1 B  py                13     -0.315005  1 B  py         
+    10     -0.152103  1 B  py                 7     -0.117937  1 B  py         
+
+ Vector   10  Occ=0.000000D+00  E= 1.203889D-01  Symmetry=a1
+              MO Center= -8.0D-17, -2.5D-16,  2.3D-16, r^2= 8.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.882638  1 B  d  2              30     -0.509591  1 B  d  0       
+     5     -0.065960  1 B  s                  2      0.045694  1 B  s          
     27     -0.040645  1 B  d  2              22      0.028542  1 B  d  2       
 
- Vector   11  Occ=0.000000D+00  E= 1.204961D-01  Symmetry=b2
-              MO Center= -4.0D-29,  2.1D-15, -4.8D-16, r^2= 8.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    29      1.020049  1 B  d -1              24     -0.044524  1 B  d -1       
-    19      0.032887  1 B  d -1       
-
- Vector   12  Occ=0.000000D+00  E= 1.218806D-01  Symmetry=b1
-              MO Center=  7.1D-17, -4.2D-16,  5.8D-15, r^2= 8.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.013792  1 B  d  1              26     -0.032918  1 B  d  1       
-    21      0.032462  1 B  d  1       
-
- Vector   13  Occ=0.000000D+00  E= 1.204961D-01  Symmetry=a2
-              MO Center= -2.3D-15, -8.0D-16,  9.3D-17, r^2= 8.3D+00
+ Vector   11  Occ=0.000000D+00  E= 1.204961D-01  Symmetry=a2
+              MO Center= -7.9D-16,  1.2D-16, -1.2D-18, r^2= 8.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     28      1.020049  1 B  d -2              23     -0.044524  1 B  d -2       
     18      0.032887  1 B  d -2       
 
- Vector   14  Occ=0.000000D+00  E= 1.218806D-01  Symmetry=a1
-              MO Center= -1.7D-17,  6.9D-17,  2.9D-16, r^2= 8.2D+00
+ Vector   12  Occ=0.000000D+00  E= 1.204961D-01  Symmetry=b1
+              MO Center=  1.3D-17, -4.8D-31,  5.8D-16, r^2= 8.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.877970  1 B  d  0              32     -0.506896  1 B  d  2       
+    31      1.020049  1 B  d  1              26     -0.044524  1 B  d  1       
+    21      0.032887  1 B  d  1       
+
+ Vector   13  Occ=0.000000D+00  E= 1.218806D-01  Symmetry=b2
+              MO Center=  8.6D-17, -5.7D-16, -2.6D-15, r^2= 8.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29      1.013792  1 B  d -1              24     -0.032918  1 B  d -1       
+    19      0.032462  1 B  d -1       
+
+ Vector   14  Occ=0.000000D+00  E= 1.218806D-01  Symmetry=a1
+              MO Center=  2.0D-23, -2.5D-16,  2.0D-16, r^2= 8.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.877970  1 B  d  0              32      0.506896  1 B  d  2       
     25     -0.028508  1 B  d  0              20      0.028113  1 B  d  0       
 
- Vector   15  Occ=0.000000D+00  E= 2.541219D-01  Symmetry=b1
-              MO Center=  2.7D-17,  7.8D-17, -1.9D-15, r^2= 7.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.615486  1 B  px                 9     -0.923328  1 B  px         
-    15     -0.696636  1 B  px                 6     -0.251722  1 B  px         
-
- Vector   16  Occ=0.000000D+00  E= 2.467028D-01  Symmetry=b2
-              MO Center= -1.9D-18,  9.2D-19,  2.1D-16, r^2= 8.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.642216  1 B  py                10     -0.885415  1 B  py         
-    16     -0.774246  1 B  py                 7     -0.238628  1 B  py         
-
- Vector   17  Occ=0.000000D+00  E= 2.541219D-01  Symmetry=a1
-              MO Center= -5.3D-18,  1.5D-25, -1.4D-15, r^2= 7.7D+00
+ Vector   15  Occ=0.000000D+00  E= 2.541219D-01  Symmetry=a1
+              MO Center=  6.0D-22,  1.8D-16, -4.5D-16, r^2= 7.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     14      1.615486  1 B  pz                11     -0.923328  1 B  pz         
     17     -0.696636  1 B  pz                 8     -0.251722  1 B  pz         
 
+ Vector   16  Occ=0.000000D+00  E= 2.467028D-01  Symmetry=b1
+              MO Center=  7.7D-21, -2.6D-16, -3.4D-17, r^2= 8.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.642216  1 B  px                 9     -0.885415  1 B  px         
+    15     -0.774246  1 B  px                 6     -0.238628  1 B  px         
+
+ Vector   17  Occ=0.000000D+00  E= 2.541219D-01  Symmetry=b2
+              MO Center=  1.1D-16, -1.4D-22,  6.1D-16, r^2= 7.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      1.615486  1 B  py                10     -0.923328  1 B  py         
+    16     -0.696636  1 B  py                 7     -0.251722  1 B  py         
+
  Vector   18  Occ=0.000000D+00  E= 3.618589D-01  Symmetry=a1
-              MO Center=  4.9D-17, -6.6D-16,  9.4D-16, r^2= 5.9D+00
+              MO Center= -3.5D-16, -6.1D-18,  2.7D-16, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      4      2.887849  1 B  s                  2     -1.554231  1 B  s          
      5     -1.307766  1 B  s                  1     -0.508684  1 B  s          
-     3     -0.394969  1 B  s                 32     -0.027629  1 B  d  2       
+     3     -0.394969  1 B  s                 32      0.027629  1 B  d  2       
 
  Vector   19  Occ=0.000000D+00  E= 5.161045D-01  Symmetry=a1
-              MO Center= -3.7D-17,  1.5D-19, -8.3D-17, r^2= 3.8D+00
+              MO Center=  3.8D-25, -1.5D-17, -2.3D-16, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      1.047250  1 B  d  0              27     -0.604630  1 B  d  2       
-    30     -0.572792  1 B  d  0              32      0.330702  1 B  d  2       
+    25      1.047250  1 B  d  0              27      0.604630  1 B  d  2       
+    30     -0.572792  1 B  d  0              32     -0.330702  1 B  d  2       
 
- Vector   20  Occ=0.000000D+00  E= 5.177803D-01  Symmetry=a2
-              MO Center=  1.6D-16, -3.3D-16,  1.3D-15, r^2= 3.7D+00
+ Vector   20  Occ=0.000000D+00  E= 5.177803D-01  Symmetry=b1
+              MO Center=  1.8D-21, -5.4D-31, -1.5D-16, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      1.207355  1 B  d  1              31     -0.651310  1 B  d  1       
+
+ Vector   21  Occ=0.000000D+00  E= 5.161045D-01  Symmetry=b2
+              MO Center= -3.2D-16,  1.2D-17,  1.8D-15, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.209260  1 B  d -1              29     -0.661404  1 B  d -1       
+
+ Vector   22  Occ=0.000000D+00  E= 5.596757D-01  Symmetry=b1
+              MO Center=  1.8D-23, -3.2D-15,  2.6D-16, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      0.828438  1 B  f  3              44     -0.641706  1 B  f  1       
+    39     -0.078031  1 B  f  3              37      0.060442  1 B  f  1       
+
+ Vector   23  Occ=0.000000D+00  E= 5.587249D-01  Symmetry=b2
+              MO Center= -6.5D-17,  2.0D-23, -3.1D-16, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      1.014700  1 B  f -3              42     -0.261994  1 B  f -1       
+    33     -0.095662  1 B  f -3       
+
+ Vector   24  Occ=0.000000D+00  E= 5.184617D-01  Symmetry=a1
+              MO Center=  1.8D-16,  4.8D-18, -1.4D-16, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      1.044838  1 B  d  2              25     -0.603237  1 B  d  0       
+    32     -0.561083  1 B  d  2              30      0.323941  1 B  d  0       
+     4      0.033491  1 B  s                  2     -0.025130  1 B  s          
+
+ Vector   25  Occ=0.000000D+00  E= 5.177803D-01  Symmetry=a2
+              MO Center=  1.7D-16,  3.3D-15, -7.3D-16, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     23      1.207355  1 B  d -2              28     -0.651310  1 B  d -2       
 
- Vector   21  Occ=0.000000D+00  E= 5.161045D-01  Symmetry=b1
-              MO Center=  3.0D-17,  8.0D-16,  4.8D-17, r^2= 3.8D+00
+ Vector   26  Occ=0.000000D+00  E= 5.587249D-01  Symmetry=a1
+              MO Center=  8.1D-22,  7.5D-17,  1.6D-16, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    26      1.209260  1 B  d  1              31     -0.661404  1 B  d  1       
+    45      0.828499  1 B  f  2              43     -0.641752  1 B  f  0       
+    38     -0.078108  1 B  f  2              36      0.060502  1 B  f  0       
 
- Vector   22  Occ=0.000000D+00  E= 5.587249D-01  Symmetry=a1
-              MO Center= -2.2D-18,  9.4D-26,  1.2D-15, r^2= 4.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.828499  1 B  f  2              43      0.641752  1 B  f  0       
-    38     -0.078108  1 B  f  2              36     -0.060502  1 B  f  0       
-
- Vector   23  Occ=0.000000D+00  E= 5.596758D-01  Symmetry=b2
-              MO Center=  6.5D-17, -1.7D-25,  2.1D-15, r^2= 4.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.828438  1 B  f -3              42      0.641706  1 B  f -1       
-    33     -0.078031  1 B  f -3              35     -0.060442  1 B  f -1       
-
- Vector   24  Occ=0.000000D+00  E= 5.184617D-01  Symmetry=a1
-              MO Center=  2.2D-17,  6.8D-17, -3.5D-16, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    27      1.044838  1 B  d  2              25      0.603237  1 B  d  0       
-    32     -0.561083  1 B  d  2              30     -0.323941  1 B  d  0       
-     4     -0.033491  1 B  s                  2      0.025130  1 B  s          
-
- Vector   25  Occ=0.000000D+00  E= 5.177803D-01  Symmetry=b2
-              MO Center=  1.2D-17, -1.4D-22, -2.1D-15, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.207355  1 B  d -1              29     -0.651310  1 B  d -1       
-
- Vector   26  Occ=0.000000D+00  E= 5.558956D-01  Symmetry=a2
-              MO Center= -1.2D-17, -2.8D-16, -1.5D-15, r^2= 4.1D+00
+ Vector   27  Occ=0.000000D+00  E= 5.558956D-01  Symmetry=a2
+              MO Center=  2.3D-16,  1.8D-29,  7.3D-16, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     41      1.048171  1 B  f -2              34     -0.099084  1 B  f -2       
 
- Vector   27  Occ=0.000000D+00  E= 5.587249D-01  Symmetry=b1
-              MO Center= -1.4D-25, -6.4D-17,  1.2D-16, r^2= 4.1D+00
+ Vector   28  Occ=0.000000D+00  E= 5.558956D-01  Symmetry=b1
+              MO Center= -1.8D-23, -2.0D-30, -9.1D-16, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    46      1.014700  1 B  f  3              44      0.261994  1 B  f  1       
-    39     -0.095662  1 B  f  3       
+    44      0.828652  1 B  f  1              46      0.641871  1 B  f  3       
+    37     -0.078333  1 B  f  1              39     -0.060676  1 B  f  3       
 
- Vector   28  Occ=0.000000D+00  E= 5.512565D-01  Symmetry=a1
-              MO Center= -5.4D-16, -1.2D-27,  3.6D-16, r^2= 4.1D+00
+ Vector   29  Occ=0.000000D+00  E= 5.512565D-01  Symmetry=b2
+              MO Center=  8.4D-26, -9.8D-27, -1.7D-15, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.828811  1 B  f  0              45     -0.641994  1 B  f  2       
-    36     -0.078686  1 B  f  0              38      0.060950  1 B  f  2       
+    42      1.015082  1 B  f -1              40      0.262093  1 B  f -3       
+    35     -0.096370  1 B  f -1       
 
- Vector   29  Occ=0.000000D+00  E= 5.558956D-01  Symmetry=b2
-              MO Center= -3.2D-17, -6.4D-23,  3.3D-16, r^2= 4.1D+00
+ Vector   30  Occ=0.000000D+00  E= 5.512565D-01  Symmetry=a1
+              MO Center=  3.4D-29,  8.5D-18,  1.6D-16, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.828652  1 B  f -1              40     -0.641871  1 B  f -3       
-    35     -0.078333  1 B  f -1              33      0.060676  1 B  f -3       
+    43      0.828811  1 B  f  0              45      0.641994  1 B  f  2       
+    36     -0.078686  1 B  f  0              38     -0.060950  1 B  f  2       
 
- Vector   30  Occ=0.000000D+00  E= 5.512565D-01  Symmetry=b1
-              MO Center= -1.7D-25, -1.9D-26,  6.5D-17, r^2= 4.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    44      1.015082  1 B  f  1              46     -0.262093  1 B  f  3       
-    37     -0.096370  1 B  f  1       
-
- Vector   31  Occ=0.000000D+00  E= 1.318380D+00  Symmetry=b1
-              MO Center= -8.5D-22,  9.4D-19, -6.9D-18, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.608084  1 B  px                 6     -1.296795  1 B  px         
-    12     -0.892862  1 B  px                15      0.262889  1 B  px         
-
- Vector   32  Occ=0.000000D+00  E= 1.316343D+00  Symmetry=b2
-              MO Center= -4.6D-19, -9.6D-17,  3.8D-18, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.615056  1 B  py                 7     -1.294018  1 B  py         
-    13     -0.899246  1 B  py                16      0.266933  1 B  py         
-
- Vector   33  Occ=0.000000D+00  E= 1.318380D+00  Symmetry=a1
-              MO Center= -6.8D-17, -1.7D-26, -4.2D-16, r^2= 2.0D+00
+ Vector   31  Occ=0.000000D+00  E= 1.318380D+00  Symmetry=a1
+              MO Center=  4.4D-27,  3.1D-18, -4.2D-17, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     11      1.608084  1 B  pz                 8     -1.296795  1 B  pz         
     14     -0.892862  1 B  pz                17      0.262889  1 B  pz         
 
+ Vector   32  Occ=0.000000D+00  E= 1.316343D+00  Symmetry=b1
+              MO Center= -1.1D-22,  2.2D-17,  4.1D-17, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.615056  1 B  px                 6     -1.294018  1 B  px         
+    12     -0.899246  1 B  px                15      0.266933  1 B  px         
+
+ Vector   33  Occ=0.000000D+00  E= 1.318380D+00  Symmetry=b2
+              MO Center= -3.0D-17, -1.2D-24,  2.7D-16, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      1.608084  1 B  py                 7     -1.296795  1 B  py         
+    13     -0.892862  1 B  py                16      0.262889  1 B  py         
+
  Vector   34  Occ=0.000000D+00  E= 1.892681D+00  Symmetry=a1
-              MO Center= -4.1D-18, -1.9D-24, -2.1D-16, r^2= 1.4D+00
+              MO Center= -1.3D-23,  2.6D-17, -8.7D-17, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     20      1.073978  1 B  d  0              25     -0.737987  1 B  d  0       
-    22     -0.620061  1 B  d  2              27      0.426077  1 B  d  2       
-    30      0.251316  1 B  d  0              32     -0.145098  1 B  d  2       
+    22      0.620062  1 B  d  2              27     -0.426077  1 B  d  2       
+    30      0.251316  1 B  d  0              32      0.145098  1 B  d  2       
 
- Vector   35  Occ=0.000000D+00  E= 1.892681D+00  Symmetry=b1
-              MO Center= -1.2D-18, -2.4D-22,  9.8D-17, r^2= 1.4D+00
+ Vector   35  Occ=0.000000D+00  E= 1.892788D+00  Symmetry=b1
+              MO Center= -3.2D-21, -2.8D-30, -7.3D-18, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.240123  1 B  d  1              26     -0.852154  1 B  d  1       
-    31      0.290195  1 B  d  1       
+    21      1.240130  1 B  d  1              26     -0.854325  1 B  d  1       
+    31      0.291099  1 B  d  1       
 
- Vector   36  Occ=0.000000D+00  E= 1.892788D+00  Symmetry=a2
-              MO Center= -5.8D-17,  6.2D-17,  2.9D-15, r^2= 1.4D+00
+ Vector   36  Occ=0.000000D+00  E= 1.892681D+00  Symmetry=b2
+              MO Center=  1.3D-20, -1.1D-18, -2.4D-16, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      1.240123  1 B  d -1              24     -0.852154  1 B  d -1       
+    29      0.290195  1 B  d -1       
+
+ Vector   37  Occ=0.000000D+00  E= 1.892829D+00  Symmetry=a1
+              MO Center= -4.3D-17, -5.5D-18, -1.0D-16, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.073983  1 B  d  2              27     -0.740495  1 B  d  2       
+    20     -0.620065  1 B  d  0              25      0.427525  1 B  d  0       
+    32      0.252357  1 B  d  2              30     -0.145699  1 B  d  0       
+
+ Vector   38  Occ=0.000000D+00  E= 1.892788D+00  Symmetry=a2
+              MO Center= -3.4D-17,  7.9D-17, -4.7D-16, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     18      1.240130  1 B  d -2              23     -0.854325  1 B  d -2       
     28      0.291099  1 B  d -2       
 
- Vector   37  Occ=0.000000D+00  E= 1.892829D+00  Symmetry=a1
-              MO Center=  6.2D-18, -8.4D-17, -1.6D-16, r^2= 1.4D+00
+ Vector   39  Occ=0.000000D+00  E= 2.002604D+00  Symmetry=b2
+              MO Center=  8.2D-32, -3.2D-26,  2.3D-17, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.073983  1 B  d  2              27     -0.740495  1 B  d  2       
-    20      0.620064  1 B  d  0              25     -0.427525  1 B  d  0       
-    32      0.252357  1 B  d  2              30      0.145698  1 B  d  0       
+    33      1.131352  1 B  f -3              40     -0.509272  1 B  f -3       
+    35     -0.292114  1 B  f -1              42      0.131493  1 B  f -1       
 
- Vector   38  Occ=0.000000D+00  E= 1.892788D+00  Symmetry=b2
-              MO Center= -2.4D-19,  4.8D-21, -2.1D-16, r^2= 1.4D+00
+ Vector   40  Occ=0.000000D+00  E= 2.003009D+00  Symmetry=b1
+              MO Center= -6.4D-25,  9.2D-32,  7.9D-17, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    19      1.240130  1 B  d -1              24     -0.854325  1 B  d -1       
-    29      0.291099  1 B  d -1       
-
- Vector   39  Occ=0.000000D+00  E= 2.003009D+00  Symmetry=b2
-              MO Center=  6.2D-21, -4.9D-17,  1.2D-16, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.923750  1 B  f -3              35      0.715534  1 B  f -1       
-    40     -0.415882  1 B  f -3              42     -0.322141  1 B  f -1       
-
- Vector   40  Occ=0.000000D+00  E= 2.002604D+00  Symmetry=a1
-              MO Center= -8.2D-18,  5.9D-24,  4.4D-16, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    38      0.923745  1 B  f  2              36      0.715530  1 B  f  0       
-    45     -0.415819  1 B  f  2              43     -0.322092  1 B  f  0       
+    39      0.923750  1 B  f  3              37     -0.715534  1 B  f  1       
+    46     -0.415882  1 B  f  3              44      0.322141  1 B  f  1       
 
  Vector   41  Occ=0.000000D+00  E= 2.001392D+00  Symmetry=a2
-              MO Center=  2.4D-19, -9.8D-17, -2.9D-15, r^2= 1.6D+00
+              MO Center= -1.4D-20,  7.6D-28,  4.7D-16, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     34      1.168435  1 B  f -2              41     -0.525733  1 B  f -2       
 
- Vector   42  Occ=0.000000D+00  E= 2.002604D+00  Symmetry=b1
-              MO Center= -3.0D-24, -3.2D-17, -1.8D-16, r^2= 1.6D+00
+ Vector   42  Occ=0.000000D+00  E= 2.002604D+00  Symmetry=a1
+              MO Center=  1.5D-32,  2.2D-18,  1.2D-16, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.131352  1 B  f  3              46     -0.509272  1 B  f  3       
-    37      0.292114  1 B  f  1              44     -0.131493  1 B  f  1       
+    38      0.923745  1 B  f  2              36     -0.715530  1 B  f  0       
+    45     -0.415819  1 B  f  2              43      0.322092  1 B  f  0       
 
- Vector   43  Occ=0.000000D+00  E= 1.999377D+00  Symmetry=a1
-              MO Center= -1.0D-18,  4.9D-27,  2.1D-16, r^2= 1.6D+00
+ Vector   43  Occ=0.000000D+00  E= 1.999377D+00  Symmetry=b2
+              MO Center=  1.2D-32, -3.7D-26,  2.0D-16, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.923699  1 B  f  0              38     -0.715494  1 B  f  2       
-    43     -0.415311  1 B  f  0              45      0.321699  1 B  f  2       
+    35      1.131296  1 B  f -1              42     -0.508650  1 B  f -1       
+    33      0.292099  1 B  f -3              40     -0.131333  1 B  f -3       
 
- Vector   44  Occ=0.000000D+00  E= 2.001392D+00  Symmetry=b2
-              MO Center= -6.4D-19, -6.9D-17,  2.8D-16, r^2= 1.6D+00
+ Vector   44  Occ=0.000000D+00  E= 2.001392D+00  Symmetry=b1
+              MO Center= -5.4D-25, -7.5D-28,  1.8D-16, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.923729  1 B  f -1              33     -0.715518  1 B  f -3       
-    42     -0.415628  1 B  f -1              40      0.321944  1 B  f -3       
+    37      0.923729  1 B  f  1              39      0.715518  1 B  f  3       
+    44     -0.415628  1 B  f  1              46     -0.321944  1 B  f  3       
 
- Vector   45  Occ=0.000000D+00  E= 1.999377D+00  Symmetry=b1
-              MO Center=  6.3D-26,  3.8D-27,  1.9D-16, r^2= 1.6D+00
+ Vector   45  Occ=0.000000D+00  E= 1.999377D+00  Symmetry=a1
+              MO Center=  2.1D-33,  1.9D-17,  1.0D-16, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      1.131296  1 B  f  1              44     -0.508650  1 B  f  1       
-    39     -0.292099  1 B  f  3              46      0.131333  1 B  f  3       
+    36      0.923699  1 B  f  0              38      0.715494  1 B  f  2       
+    43     -0.415311  1 B  f  0              45     -0.321699  1 B  f  2       
 
  Vector   46  Occ=0.000000D+00  E= 2.936350D+00  Symmetry=a1
-              MO Center= -4.1D-18,  1.5D-18,  8.0D-17, r^2= 2.3D+00
+              MO Center=  5.9D-17,  8.8D-23,  2.8D-17, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      3.632409  1 B  s                  3     -2.556983  1 B  s          
@@ -1787,322 +1771,322 @@ task dft
                      -----------------------------------------
 
  Vector    1  Occ=1.000000D+00  E=-8.017269D+00  Symmetry=a1
-              MO Center= -9.4D-32,  1.9D-29,  3.2D-19, r^2= 4.0D-02
+              MO Center= -1.8D-30, -2.2D-29,  5.7D-20, r^2= 4.0D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.981482  1 B  s                  3      0.034864  1 B  s          
 
  Vector    2  Occ=1.000000D+00  E=-7.152214D-01  Symmetry=a1
-              MO Center= -5.8D-20, -1.8D-16,  1.2D-15, r^2= 1.1D+00
+              MO Center= -1.9D-16,  4.1D-16,  3.2D-16, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      0.668266  1 B  s                  4      0.279681  1 B  s          
      3      0.170414  1 B  s          
 
- Vector    3  Occ=0.000000D+00  E=-1.175636D-01  Symmetry=b2
-              MO Center=  1.4D-17, -6.2D-16,  1.8D-16, r^2= 2.0D+00
+ Vector    3  Occ=0.000000D+00  E=-1.259176D-01  Symmetry=b2
+              MO Center=  8.1D-32, -4.1D-16, -5.4D-16, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      0.474215  1 B  py                13      0.399335  1 B  py         
-     7      0.301176  1 B  py                16      0.046039  1 B  py         
+    10      0.468035  1 B  py                13      0.403420  1 B  py         
+     7      0.299070  1 B  py                16      0.055453  1 B  py         
 
- Vector    4  Occ=0.000000D+00  E=-1.259176D-01  Symmetry=a1
-              MO Center= -3.8D-16, -2.4D-17, -2.2D-15, r^2= 2.1D+00
+ Vector    4  Occ=0.000000D+00  E=-1.175636D-01  Symmetry=b1
+              MO Center=  9.2D-16, -5.9D-17,  8.6D-17, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      0.468035  1 B  pz                14      0.403420  1 B  pz         
-     8      0.299070  1 B  pz                17      0.055453  1 B  pz         
+     9      0.474215  1 B  px                12      0.399335  1 B  px         
+     6      0.301176  1 B  px                15      0.046039  1 B  px         
 
- Vector    5  Occ=0.000000D+00  E= 3.649935D-02  Symmetry=b1
-              MO Center=  1.2D-20, -7.5D-31, -7.7D-15, r^2= 1.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.133622  1 B  px                12     -0.312050  1 B  px         
-     9     -0.148200  1 B  px                 6     -0.115953  1 B  px         
-
- Vector    6  Occ=0.000000D+00  E= 1.950516D-02  Symmetry=a1
-              MO Center=  5.5D-17,  1.5D-15,  8.4D-15, r^2= 1.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      1.499177  1 B  s                  4     -0.744799  1 B  s          
-     2     -0.161750  1 B  s                 32      0.084504  1 B  d  2       
-     3     -0.062216  1 B  s                 30      0.048788  1 B  d  0       
-
- Vector    7  Occ=0.000000D+00  E= 5.185552D-02  Symmetry=b2
-              MO Center=  3.5D-16, -2.4D-15,  3.3D-17, r^2= 1.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      1.132088  1 B  py                13     -0.302874  1 B  py         
-    10     -0.145080  1 B  py                 7     -0.114072  1 B  py         
-
- Vector    8  Occ=0.000000D+00  E= 3.649935D-02  Symmetry=a1
-              MO Center=  7.6D-31,  1.8D-29, -5.7D-15, r^2= 1.9D+01
+ Vector    5  Occ=0.000000D+00  E= 3.649935D-02  Symmetry=a1
+              MO Center= -1.8D-30, -7.8D-32, -5.1D-15, r^2= 1.9D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     17      1.133622  1 B  pz                14     -0.312050  1 B  pz         
     11     -0.148200  1 B  pz                 8     -0.115953  1 B  pz         
 
- Vector    9  Occ=0.000000D+00  E=-1.259176D-01  Symmetry=b1
-              MO Center=  1.6D-17, -6.6D-16,  2.4D-16, r^2= 2.1D+00
+ Vector    6  Occ=0.000000D+00  E= 1.950516D-02  Symmetry=a1
+              MO Center= -6.5D-17,  2.2D-15,  5.6D-15, r^2= 1.1D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.468035  1 B  px                12      0.403420  1 B  px         
-     6      0.299070  1 B  px                15      0.055453  1 B  px         
+     5      1.499177  1 B  s                  4     -0.744799  1 B  s          
+     2     -0.161750  1 B  s                 32     -0.084504  1 B  d  2       
+     3     -0.062216  1 B  s                 30      0.048788  1 B  d  0       
+
+ Vector    7  Occ=0.000000D+00  E= 3.649935D-02  Symmetry=b2
+              MO Center=  1.6D-32, -2.2D-15, -8.7D-16, r^2= 1.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.133622  1 B  py                13     -0.312050  1 B  py         
+    10     -0.148200  1 B  py                 7     -0.115953  1 B  py         
+
+ Vector    8  Occ=0.000000D+00  E= 5.185552D-02  Symmetry=b1
+              MO Center= -3.7D-15,  1.7D-15, -1.0D-16, r^2= 1.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      1.132088  1 B  px                12     -0.302874  1 B  px         
+     9     -0.145080  1 B  px                 6     -0.114072  1 B  px         
+
+ Vector    9  Occ=0.000000D+00  E=-1.259176D-01  Symmetry=a1
+              MO Center= -1.4D-30,  1.1D-30, -4.0D-16, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      0.468035  1 B  pz                14      0.403420  1 B  pz         
+     8      0.299070  1 B  pz                17      0.055453  1 B  pz         
 
  Vector   10  Occ=0.000000D+00  E= 1.393683D-01  Symmetry=a1
-              MO Center=  6.0D-17,  1.3D-15, -1.4D-15, r^2= 8.2D+00
+              MO Center=  3.3D-15, -3.7D-22,  6.3D-18, r^2= 8.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.867122  1 B  d  2              30      0.500633  1 B  d  0       
-     5     -0.134052  1 B  s                  4      0.060843  1 B  s          
+    32      0.867122  1 B  d  2              30     -0.500633  1 B  d  0       
+     5      0.134052  1 B  s                  4     -0.060843  1 B  s          
     22      0.027112  1 B  d  2       
 
- Vector   11  Occ=0.000000D+00  E= 1.348040D-01  Symmetry=b2
-              MO Center= -1.7D-31,  2.4D-17, -5.4D-16, r^2= 8.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    29      1.007554  1 B  d -1              19      0.031631  1 B  d -1       
-
- Vector   12  Occ=0.000000D+00  E= 1.348040D-01  Symmetry=a2
-              MO Center= -3.6D-16,  6.6D-16, -1.6D-16, r^2= 8.2D+00
+ Vector   11  Occ=0.000000D+00  E= 1.348040D-01  Symmetry=a2
+              MO Center= -6.7D-30, -1.6D-15,  7.5D-18, r^2= 8.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     28      1.007554  1 B  d -2              18      0.031631  1 B  d -2       
 
- Vector   13  Occ=0.000000D+00  E= 1.240982D-01  Symmetry=b1
-              MO Center=  4.9D-16,  1.6D-18,  6.6D-15, r^2= 8.2D+00
+ Vector   12  Occ=0.000000D+00  E= 1.348040D-01  Symmetry=b1
+              MO Center= -7.9D-32,  1.9D-32,  1.4D-15, r^2= 8.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.011753  1 B  d  1              21      0.032148  1 B  d  1       
-    26     -0.029123  1 B  d  1       
+    31      1.007554  1 B  d  1              21      0.031631  1 B  d  1       
+
+ Vector   13  Occ=0.000000D+00  E= 1.240982D-01  Symmetry=b2
+              MO Center= -1.7D-16, -2.5D-16,  2.4D-15, r^2= 8.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29      1.011753  1 B  d -1              19      0.032148  1 B  d -1       
+    24     -0.029123  1 B  d -1       
 
  Vector   14  Occ=0.000000D+00  E= 1.240982D-01  Symmetry=a1
-              MO Center= -4.5D-17,  1.9D-18, -1.1D-16, r^2= 8.2D+00
+              MO Center= -1.1D-23,  1.8D-21, -4.8D-17, r^2= 8.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.876204  1 B  d  0              32     -0.505876  1 B  d  2       
+    30      0.876204  1 B  d  0              32      0.505876  1 B  d  2       
     20      0.027841  1 B  d  0              25     -0.025222  1 B  d  0       
 
- Vector   15  Occ=0.000000D+00  E= 2.672886D-01  Symmetry=b2
-              MO Center= -2.7D-17,  3.4D-20,  7.6D-16, r^2= 7.8D+00
+ Vector   15  Occ=0.000000D+00  E= 2.562346D-01  Symmetry=b2
+              MO Center= -1.3D-16, -1.3D-21, -9.9D-16, r^2= 7.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.615422  1 B  py                10     -0.918080  1 B  py         
-    16     -0.699654  1 B  py                 7     -0.253392  1 B  py         
+    13      1.614537  1 B  py                10     -0.923969  1 B  py         
+    16     -0.696808  1 B  py                 7     -0.252492  1 B  py         
 
- Vector   16  Occ=0.000000D+00  E= 2.562346D-01  Symmetry=a1
-              MO Center= -1.4D-17,  8.2D-30,  1.2D-15, r^2= 7.7D+00
+ Vector   16  Occ=0.000000D+00  E= 2.672886D-01  Symmetry=b1
+              MO Center= -6.9D-22,  4.8D-19,  8.6D-18, r^2= 7.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.615422  1 B  px                 9     -0.918080  1 B  px         
+    15     -0.699654  1 B  px                 6     -0.253392  1 B  px         
+
+ Vector   17  Occ=0.000000D+00  E= 2.562346D-01  Symmetry=a1
+              MO Center=  5.1D-21,  6.5D-16,  6.0D-16, r^2= 7.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     14      1.614537  1 B  pz                11     -0.923969  1 B  pz         
     17     -0.696808  1 B  pz                 8     -0.252492  1 B  pz         
 
- Vector   17  Occ=0.000000D+00  E= 2.562346D-01  Symmetry=b1
-              MO Center= -1.2D-20,  2.3D-31,  2.0D-17, r^2= 7.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.614537  1 B  px                 9     -0.923969  1 B  px         
-    15     -0.696808  1 B  px                 6     -0.252492  1 B  px         
-
  Vector   18  Occ=0.000000D+00  E= 3.677760D-01  Symmetry=a1
-              MO Center= -4.8D-20,  8.5D-17, -8.1D-16, r^2= 6.1D+00
+              MO Center= -3.0D-17,  9.0D-24, -7.1D-16, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      4      2.901443  1 B  s                  2     -1.553674  1 B  s          
      5     -1.337497  1 B  s                  1     -0.508643  1 B  s          
-     3     -0.395008  1 B  s                 27      0.030882  1 B  d  2       
+     3     -0.395008  1 B  s                 27     -0.030882  1 B  d  2       
 
- Vector   19  Occ=0.000000D+00  E= 5.605926D-01  Symmetry=a1
-              MO Center= -1.8D-18,  1.2D-24, -2.1D-16, r^2= 4.0D+00
+ Vector   19  Occ=0.000000D+00  E= 5.605926D-01  Symmetry=b2
+              MO Center=  6.4D-16, -2.9D-23,  1.1D-16, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.828247  1 B  f  2              43      0.641557  1 B  f  0       
-    38     -0.077621  1 B  f  2              36     -0.060125  1 B  f  0       
+    40      1.014391  1 B  f -3              42     -0.261915  1 B  f -1       
+    33     -0.095066  1 B  f -3       
 
- Vector   20  Occ=0.000000D+00  E= 5.617712D-01  Symmetry=b2
-              MO Center= -1.5D-15, -1.2D-25,  6.6D-16, r^2= 4.0D+00
+ Vector   20  Occ=0.000000D+00  E= 5.617712D-01  Symmetry=b1
+              MO Center=  1.3D-23,  5.5D-16, -1.6D-15, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.828135  1 B  f -3              42      0.641471  1 B  f -1       
-    33     -0.077487  1 B  f -3              35     -0.060021  1 B  f -1       
-    13     -0.028258  1 B  py         
+    46      0.828135  1 B  f  3              44     -0.641471  1 B  f  1       
+    39     -0.077487  1 B  f  3              37      0.060021  1 B  f  1       
+    12     -0.028258  1 B  px         
 
  Vector   21  Occ=0.000000D+00  E= 5.255075D-01  Symmetry=a1
-              MO Center= -1.8D-17,  3.0D-16,  1.9D-16, r^2= 3.9D+00
+              MO Center= -2.2D-16, -6.6D-23,  1.3D-17, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      1.046452  1 B  d  2              25      0.604169  1 B  d  0       
-    32     -0.582346  1 B  d  2              30     -0.336218  1 B  d  0       
-     4     -0.087588  1 B  s                  5      0.050240  1 B  s          
-     2      0.038768  1 B  s          
+    27      1.046452  1 B  d  2              25     -0.604169  1 B  d  0       
+    32     -0.582346  1 B  d  2              30      0.336218  1 B  d  0       
+     4      0.087588  1 B  s                  5     -0.050240  1 B  s          
+     2     -0.038768  1 B  s          
 
- Vector   22  Occ=0.000000D+00  E= 5.231637D-01  Symmetry=b2
-              MO Center= -4.8D-30, -1.2D-24, -2.3D-15, r^2= 3.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.209055  1 B  d -1              29     -0.670454  1 B  d -1       
-
- Vector   23  Occ=0.000000D+00  E= 5.605926D-01  Symmetry=b1
-              MO Center=  1.8D-25, -1.3D-16, -1.8D-16, r^2= 4.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    46      1.014391  1 B  f  3              44      0.261915  1 B  f  1       
-    39     -0.095066  1 B  f  3       
-
- Vector   24  Occ=0.000000D+00  E= 5.571062D-01  Symmetry=a2
-              MO Center= -3.2D-30, -1.6D-18,  3.9D-16, r^2= 4.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    41      1.047983  1 B  f -2              34     -0.098666  1 B  f -2       
-
- Vector   25  Occ=0.000000D+00  E= 5.514254D-01  Symmetry=a1
-              MO Center= -9.0D-17, -1.7D-34, -2.6D-16, r^2= 4.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.828766  1 B  f  0              45     -0.641960  1 B  f  2       
-    36     -0.078586  1 B  f  0              38      0.060873  1 B  f  2       
-
- Vector   26  Occ=0.000000D+00  E= 5.571062D-01  Symmetry=b2
-              MO Center= -1.5D-31, -8.7D-25,  1.2D-15, r^2= 4.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.828504  1 B  f -1              40     -0.641756  1 B  f -3       
-    35     -0.078002  1 B  f -1              33      0.060420  1 B  f -3       
-
- Vector   27  Occ=0.000000D+00  E= 5.514254D-01  Symmetry=b1
-              MO Center= -7.2D-25,  7.1D-25, -4.4D-15, r^2= 4.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    44      1.015027  1 B  f  1              46     -0.262079  1 B  f  3       
-    37     -0.096248  1 B  f  1       
-
- Vector   28  Occ=0.000000D+00  E= 5.231637D-01  Symmetry=a2
-              MO Center=  1.4D-15, -8.7D-18, -1.9D-16, r^2= 3.8D+00
+ Vector   22  Occ=0.000000D+00  E= 5.231637D-01  Symmetry=a2
+              MO Center= -5.6D-16, -6.2D-16,  7.3D-17, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     23      1.209055  1 B  d -2              28     -0.670454  1 B  d -2       
 
- Vector   29  Occ=0.000000D+00  E= 5.166716D-01  Symmetry=b1
-              MO Center= -2.3D-18,  2.0D-20,  5.3D-15, r^2= 3.8D+00
+ Vector   23  Occ=0.000000D+00  E= 5.605926D-01  Symmetry=a1
+              MO Center=  2.5D-18,  2.4D-17, -9.5D-17, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    26      1.209430  1 B  d  1              31     -0.664444  1 B  d  1       
+    45      0.828247  1 B  f  2              43     -0.641557  1 B  f  0       
+    38     -0.077621  1 B  f  2              36      0.060125  1 B  f  0       
+
+ Vector   24  Occ=0.000000D+00  E= 5.571062D-01  Symmetry=a2
+              MO Center=  1.7D-16, -2.2D-29, -7.4D-17, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    41      1.047983  1 B  f -2              34     -0.098666  1 B  f -2       
+
+ Vector   25  Occ=0.000000D+00  E= 5.571062D-01  Symmetry=b1
+              MO Center=  1.5D-23, -9.5D-31,  2.7D-16, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.828504  1 B  f  1              46      0.641756  1 B  f  3       
+    37     -0.078002  1 B  f  1              39     -0.060420  1 B  f  3       
+
+ Vector   26  Occ=0.000000D+00  E= 5.514254D-01  Symmetry=b2
+              MO Center= -2.2D-27, -2.0D-24,  1.4D-15, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      1.015027  1 B  f -1              40      0.262079  1 B  f -3       
+    35     -0.096248  1 B  f -1       
+
+ Vector   27  Occ=0.000000D+00  E= 5.514254D-01  Symmetry=a1
+              MO Center= -6.0D-27,  1.2D-16, -1.2D-16, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    43      0.828766  1 B  f  0              45      0.641960  1 B  f  2       
+    36     -0.078586  1 B  f  0              38     -0.060873  1 B  f  2       
+
+ Vector   28  Occ=0.000000D+00  E= 5.166716D-01  Symmetry=b2
+              MO Center= -5.8D-19, -1.5D-18, -1.3D-15, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.209430  1 B  d -1              29     -0.664444  1 B  d -1       
+
+ Vector   29  Occ=0.000000D+00  E= 5.231637D-01  Symmetry=b1
+              MO Center= -2.4D-18,  1.2D-30,  5.9D-18, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      1.209055  1 B  d  1              31     -0.670454  1 B  d  1       
 
  Vector   30  Occ=0.000000D+00  E= 5.166716D-01  Symmetry=a1
-              MO Center= -6.0D-17, -1.8D-19,  5.1D-16, r^2= 3.8D+00
+              MO Center= -1.3D-25,  4.5D-23, -2.7D-16, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      1.047397  1 B  d  0              27     -0.604715  1 B  d  2       
-    30     -0.575426  1 B  d  0              32      0.332222  1 B  d  2       
+    25      1.047397  1 B  d  0              27      0.604715  1 B  d  2       
+    30     -0.575426  1 B  d  0              32     -0.332222  1 B  d  2       
 
- Vector   31  Occ=0.000000D+00  E= 1.326170D+00  Symmetry=b2
-              MO Center=  1.7D-21, -1.9D-19,  2.7D-16, r^2= 2.0D+00
+ Vector   31  Occ=0.000000D+00  E= 1.326170D+00  Symmetry=b1
+              MO Center= -5.9D-23, -1.9D-19, -2.1D-18, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.609739  1 B  py                 7     -1.296451  1 B  py         
-    13     -0.896556  1 B  py                16      0.263526  1 B  py         
+     9      1.609739  1 B  px                 6     -1.296451  1 B  px         
+    12     -0.896556  1 B  px                15      0.263526  1 B  px         
 
- Vector   32  Occ=0.000000D+00  E= 1.319620D+00  Symmetry=a1
-              MO Center= -6.4D-19, -9.3D-25, -2.7D-16, r^2= 2.0D+00
+ Vector   32  Occ=0.000000D+00  E= 1.319620D+00  Symmetry=b2
+              MO Center= -6.6D-18,  7.8D-25, -6.5D-17, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      1.607915  1 B  py                 7     -1.296950  1 B  py         
+    13     -0.893340  1 B  py                16      0.262696  1 B  py         
+
+ Vector   33  Occ=0.000000D+00  E= 1.319620D+00  Symmetry=a1
+              MO Center= -8.0D-27,  1.3D-18,  2.5D-16, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     11      1.607915  1 B  pz                 8     -1.296950  1 B  pz         
     14     -0.893340  1 B  pz                17      0.262696  1 B  pz         
 
- Vector   33  Occ=0.000000D+00  E= 1.319620D+00  Symmetry=b1
-              MO Center=  1.8D-25, -6.3D-20, -3.1D-17, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.607915  1 B  px                 6     -1.296950  1 B  px         
-    12     -0.893340  1 B  px                15      0.262696  1 B  px         
-
  Vector   34  Occ=0.000000D+00  E= 1.900201D+00  Symmetry=a1
-              MO Center= -7.7D-19,  4.4D-18,  1.6D-16, r^2= 1.4D+00
+              MO Center=  9.8D-18, -2.0D-25,  6.7D-17, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     22      1.073998  1 B  d  2              27     -0.738781  1 B  d  2       
-    20      0.620073  1 B  d  0              25     -0.426535  1 B  d  0       
-    32      0.252380  1 B  d  2              30      0.145712  1 B  d  0       
+    20     -0.620073  1 B  d  0              25      0.426535  1 B  d  0       
+    32      0.252380  1 B  d  2              30     -0.145712  1 B  d  0       
 
- Vector   35  Occ=0.000000D+00  E= 1.898524D+00  Symmetry=b2
-              MO Center= -6.0D-33,  9.3D-25, -3.1D-16, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    19      1.240147  1 B  d -1              24     -0.852812  1 B  d -1       
-    29      0.291154  1 B  d -1       
-
- Vector   36  Occ=0.000000D+00  E= 1.893547D+00  Symmetry=b1
-              MO Center=  2.0D-17,  7.5D-24,  5.1D-16, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.240129  1 B  d  1              26     -0.852051  1 B  d  1       
-    31      0.290367  1 B  d  1       
-
- Vector   37  Occ=0.000000D+00  E= 1.898524D+00  Symmetry=a2
-              MO Center=  6.2D-17,  1.4D-16,  1.4D-16, r^2= 1.4D+00
+ Vector   35  Occ=0.000000D+00  E= 1.898524D+00  Symmetry=a2
+              MO Center=  5.7D-17,  3.7D-18,  7.2D-17, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     18      1.240147  1 B  d -2              23     -0.852812  1 B  d -2       
     28      0.291154  1 B  d -2       
 
+ Vector   36  Occ=0.000000D+00  E= 1.893547D+00  Symmetry=b2
+              MO Center= -4.7D-21, -5.6D-16,  4.5D-18, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      1.240129  1 B  d -1              24     -0.852051  1 B  d -1       
+    29      0.290367  1 B  d -1       
+
+ Vector   37  Occ=0.000000D+00  E= 1.898524D+00  Symmetry=b1
+              MO Center= -3.0D-20, -4.7D-31,  9.8D-17, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      1.240147  1 B  d  1              26     -0.852812  1 B  d  1       
+    31      0.291154  1 B  d  1       
+
  Vector   38  Occ=0.000000D+00  E= 1.893547D+00  Symmetry=a1
-              MO Center= -7.3D-18, -1.6D-25,  6.5D-17, r^2= 1.4D+00
+              MO Center=  9.9D-27,  1.8D-24,  7.4D-17, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     20      1.073984  1 B  d  0              25     -0.737898  1 B  d  0       
-    22     -0.620065  1 B  d  2              27      0.426026  1 B  d  2       
-    30      0.251465  1 B  d  0              32     -0.145184  1 B  d  2       
+    22      0.620065  1 B  d  2              27     -0.426026  1 B  d  2       
+    30      0.251465  1 B  d  0              32      0.145184  1 B  d  2       
 
- Vector   39  Occ=0.000000D+00  E= 2.006486D+00  Symmetry=b2
-              MO Center=  2.6D-31, -2.2D-18,  5.1D-17, r^2= 1.6D+00
+ Vector   39  Occ=0.000000D+00  E= 2.005720D+00  Symmetry=b2
+              MO Center= -9.0D-33, -9.7D-27, -3.1D-17, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.923791  1 B  f -3              35      0.715565  1 B  f -1       
-    40     -0.416348  1 B  f -3              42     -0.322501  1 B  f -1       
+    33      1.131398  1 B  f -3              40     -0.509790  1 B  f -3       
+    35     -0.292126  1 B  f -1              42      0.131627  1 B  f -1       
 
- Vector   40  Occ=0.000000D+00  E= 2.005720D+00  Symmetry=a1
-              MO Center=  1.2D-18, -4.0D-29, -2.8D-16, r^2= 1.6D+00
+ Vector   40  Occ=0.000000D+00  E= 2.006486D+00  Symmetry=b1
+              MO Center=  7.8D-26, -2.7D-32, -3.2D-17, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    38      0.923783  1 B  f  2              36      0.715559  1 B  f  0       
-    45     -0.416242  1 B  f  2              43     -0.322419  1 B  f  0       
+    39      0.923791  1 B  f  3              37     -0.715565  1 B  f  1       
+    46     -0.416348  1 B  f  3              44      0.322501  1 B  f  1       
 
- Vector   41  Occ=0.000000D+00  E= 2.003426D+00  Symmetry=a2
-              MO Center=  1.9D-28, -2.0D-20, -1.7D-16, r^2= 1.6D+00
+ Vector   41  Occ=0.000000D+00  E= 2.005720D+00  Symmetry=a1
+              MO Center=  8.1D-33,  2.1D-18, -8.1D-17, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    38      0.923783  1 B  f  2              36     -0.715559  1 B  f  0       
+    45     -0.416242  1 B  f  2              43      0.322419  1 B  f  0       
+
+ Vector   42  Occ=0.000000D+00  E= 2.003426D+00  Symmetry=a2
+              MO Center=  5.8D-19,  1.7D-29, -7.8D-17, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     34      1.168471  1 B  f -2              41     -0.526108  1 B  f -2       
 
- Vector   42  Occ=0.000000D+00  E= 2.005720D+00  Symmetry=b1
-              MO Center=  4.5D-26,  4.4D-30, -2.1D-17, r^2= 1.6D+00
+ Vector   43  Occ=0.000000D+00  E= 2.003426D+00  Symmetry=b1
+              MO Center= -2.0D-24, -1.7D-29, -6.3D-17, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.131398  1 B  f  3              46     -0.509790  1 B  f  3       
-    37      0.292126  1 B  f  1              44     -0.131627  1 B  f  1       
+    37      0.923757  1 B  f  1              39      0.715539  1 B  f  3       
+    44     -0.415925  1 B  f  1              46     -0.322174  1 B  f  3       
 
- Vector   43  Occ=0.000000D+00  E= 2.003426D+00  Symmetry=b2
-              MO Center= -1.9D-28, -1.7D-18,  2.0D-17, r^2= 1.6D+00
+ Vector   44  Occ=0.000000D+00  E= 1.999622D+00  Symmetry=b2
+              MO Center=  2.7D-33,  2.4D-27, -5.8D-17, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.923757  1 B  f -1              33     -0.715539  1 B  f -3       
-    42     -0.415925  1 B  f -1              40      0.322174  1 B  f -3       
+    35      1.131306  1 B  f -1              42     -0.508760  1 B  f -1       
+    33      0.292102  1 B  f -3              40     -0.131361  1 B  f -3       
 
- Vector   44  Occ=0.000000D+00  E= 1.999622D+00  Symmetry=a1
-              MO Center= -3.1D-17,  6.5D-33, -3.8D-16, r^2= 1.6D+00
+ Vector   45  Occ=0.000000D+00  E= 1.999622D+00  Symmetry=a1
+              MO Center=  6.9D-34,  1.5D-17, -8.0D-17, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.923708  1 B  f  0              38     -0.715501  1 B  f  2       
-    43     -0.415401  1 B  f  0              45      0.321768  1 B  f  2       
-
- Vector   45  Occ=0.000000D+00  E= 1.999622D+00  Symmetry=b1
-              MO Center=  3.9D-26,  5.6D-29, -3.0D-16, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      1.131306  1 B  f  1              44     -0.508760  1 B  f  1       
-    39     -0.292102  1 B  f  3              46      0.131361  1 B  f  3       
+    36      0.923708  1 B  f  0              38      0.715501  1 B  f  2       
+    43     -0.415401  1 B  f  0              45     -0.321768  1 B  f  2       
 
  Vector   46  Occ=0.000000D+00  E= 2.939784D+00  Symmetry=a1
-              MO Center= -7.4D-23, -3.2D-19, -3.8D-17, r^2= 2.3D+00
+              MO Center=  2.4D-18, -4.1D-26, -1.7D-17, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      3.632330  1 B  s                  3     -2.557023  1 B  s          
@@ -2115,27 +2099,27 @@ task dft
 
 
    alpha      1      2      3      4      5      6      7      8      9     10
-    beta      1      2      7      4      3      5      6      9      8     10
+    beta      1      2      8      3      4      5      6      9      7     10
  overlap   1.000  1.000  0.997  1.000  0.999  1.000  0.988  1.000  1.000  0.988
 
 
    alpha     11     12     13     14     15     16     17     18     19     20
-    beta     11     13     12     14     17     15     16     18     30     28
+    beta     11     12     13     14     17     16     15     18     30     29
  overlap   1.000  1.000  1.000  1.000  1.000  0.997  1.000  0.999  1.000  1.000
 
 
    alpha     21     22     23     24     25     26     27     28     29     30
-    beta     29     19     20     21     22     24     23     25     26     27
+    beta     28     20     19     21     22     23     24     25     26     27
  overlap   1.000  1.000  1.000  0.999  1.000  1.000  1.000  1.000  1.000  1.000
 
 
    alpha     31     32     33     34     35     36     37     38     39     40
-    beta     33     31     32     38     36     37     34     35     39     40
+    beta     33     31     32     38     37     36     34     35     39     40
  overlap   1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000
 
 
    alpha     41     42     43     44     45     46
-    beta     41     42     44     43     45     46
+    beta     42     41     44     43     45     46
  overlap   1.000  1.000  1.000  1.000  1.000  1.000
 
      --------------------------
@@ -2144,7 +2128,10 @@ task dft
       <S2> =      0.7501 (Exact =     0.7500)
 
 
- Task  times  cpu:        1.0s     wall:        1.0s
+ Parallel integral file used       3 records with       0 large values
+
+
+ Task  times  cpu:        0.8s     wall:        0.8s
 
 
                                 NWChem Input Module
@@ -2239,9 +2226,9 @@ task dft
 
   Orbital symmetries:
 
-     1 a1          2 a1          3 b2          4 a1          5 b2      
-     6 b1          7 a1          8 b1          9 a1         10 a1      
-    11 b2         12 b1         13 a2      
+     1 a1          2 a1          3 b1          4 b2          5 b1      
+     6 a1          7 a1          8 a1          9 b2         10 a1      
+    11 a2         12 b1         13 b2      
 
 
    Symmetry analysis of molecular orbitals - initial beta
@@ -2253,60 +2240,72 @@ task dft
 
   Orbital symmetries:
 
-     1 a1          2 a1          3 b2          4 a1          5 b1      
-     6 a1          7 b2          8 a1          9 b1         10 a1      
-    11 b2         12 a2         13 b1      
+     1 a1          2 a1          3 b2          4 b1          5 a1      
+     6 a1          7 b2          8 b1          9 a1         10 a1      
+    11 a2         12 b1         13 b2      
+
+   Time after variat. SCF:      1.5
+   Time prior to 1st pass:      1.5
+
+ Integral file          = ./dft_boron_imom.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      6        Max. records in file   = 252999
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+ #quartets = 5.565D+03 #integrals = 7.297D+04 #direct =  0.0% #cached =100.0%
+
+
+File balance: exchanges=     0  moved=     0  time=   0.0
 
-   Time after variat. SCF:      1.7
-   Time prior to 1st pass:      1.7
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       26.21            26212440
-          Stack Space remaining (MW):       26.21            26213916
+           Heap Space remaining (MW):       25.82            25819204
+          Stack Space remaining (MW):       26.21            26213924
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
  d= 0,ls=0.0,diis     1    -24.3645959238 -2.44D+01  3.14D-02  5.14D-02     1.7
                                                      2.26D-03  1.12D-02
- d= 0,ls=0.0,diis     2    -24.5106980748 -1.46D-01  5.46D-03  1.31D-02     1.8
+ d= 0,ls=0.0,diis     2    -24.5106980748 -1.46D-01  5.46D-03  1.31D-02     1.7
                                                      1.49D-03  5.43D-03
- d= 0,ls=0.0,diis     3    -24.5290957009 -1.84D-02  2.89D-03  1.93D-03     1.9
+ d= 0,ls=0.0,diis     3    -24.5290957009 -1.84D-02  2.89D-03  1.93D-03     1.7
                                                      9.02D-04  7.40D-04
 
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
   Symmetry fudging
- d= 0,ls=0.0,diis     4    -24.5321413046 -3.05D-03  2.16D-04  5.30D-05     1.9
+ d= 0,ls=0.0,diis     4    -24.5321413046 -3.05D-03  2.16D-04  5.30D-05     1.8
                                                      1.14D-04  1.19D-05
 
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
   Symmetry fudging
-
- !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
-
-  Symmetry fudging
- d= 0,ls=0.0,diis     5    -24.5321707359 -2.94D-05  4.08D-05  7.49D-07     2.0
+ d= 0,ls=0.0,diis     5    -24.5321707359 -2.94D-05  4.08D-05  7.49D-07     1.8
                                                      1.41D-05  2.78D-07
-
- !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
-
-  Symmetry fudging
- d= 0,ls=0.0,diis     6    -24.5321714785 -7.43D-07  8.23D-06  3.33D-08     2.0
+ d= 0,ls=0.0,diis     6    -24.5321714785 -7.43D-07  8.23D-06  3.33D-08     1.8
                                                      6.43D-06  2.07D-08
+ d= 0,ls=0.0,diis     7    -24.5321715262 -4.78D-08  2.17D-06  1.06D-09     1.9
+                                                     2.80D-06  3.74D-09
+ d= 0,ls=0.0,diis     8    -24.5321715309 -4.68D-09  7.35D-07  2.01D-10     1.9
+                                                     3.56D-07  3.28D-11
+ d= 0,ls=0.0,diis     9    -24.5321715313 -4.21D-10  1.51D-07  1.04D-11     1.9
+                                                     1.22D-07  5.72D-12
 
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
   Symmetry fudging
- d= 0,ls=0.0,diis     7    -24.5321715262 -4.78D-08  2.17D-06  1.06D-09     2.1
-                                                     2.80D-06  3.74D-09
- d= 0,ls=0.0,diis     8    -24.5321715309 -4.68D-09  7.35D-07  2.01D-10     2.2
-                                                     3.56D-07  3.28D-11
- d= 0,ls=0.0,diis     9    -24.5321715313 -4.21D-10  1.51D-07  1.04D-11     2.2
-                                                     1.22D-07  5.72D-12
- d= 0,ls=0.0,diis    10    -24.5321715313 -1.59D-11  2.14D-08  1.34D-13     2.3
+ d= 0,ls=0.0,diis    10    -24.5321715313 -1.59D-11  2.14D-08  1.34D-13     2.0
                                                      1.39D-08  2.97D-14
- d= 0,ls=0.0,diis    11    -24.5321715313 -2.59D-13  2.06D-09  1.64D-15     2.4
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+ d= 0,ls=0.0,diis    11    -24.5321715313 -2.49D-13  2.06D-09  1.64D-15     2.0
                                                      7.11D-10  9.45D-16
   Singularity in Pulay matrix. Error and Fock matrices removed. 
   Singularity in Pulay matrix. Error and Fock matrices removed. 
@@ -2317,19 +2316,23 @@ task dft
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
   Symmetry fudging
- d= 0,ls=0.0,diis    12    -24.5321715313  2.49D-14  2.34D-10  2.93D-17     2.4
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+ d= 0,ls=0.0,diis    12    -24.5321715313  7.11D-15  2.34D-10  2.93D-17     2.1
                                                      1.59D-10  1.05D-17
 
 
-         Total DFT energy =      -24.532171531339
-      One electron energy =      -32.365460681206
-           Coulomb energy =       11.602152590131
-    Exchange-Corr. energy =       -3.768863440264
+         Total DFT energy =      -24.532171531338
+      One electron energy =      -32.365460681211
+           Coulomb energy =       11.602152590136
+    Exchange-Corr. energy =       -3.768863440263
  Nuclear repulsion energy =        0.000000000000
 
  Numeric. integr. density =        0.000000000000
 
-     Total iterative time =      0.7s
+     Total iterative time =      0.5s
 
 
 
@@ -2340,342 +2343,342 @@ task dft
                      --------     --------     --------
                      a1                2.0          2.0
                      a2                0.0          0.0
-                     b1                0.0          0.0
-                     b2                1.0          0.0
+                     b1                1.0          0.0
+                     b2                0.0          0.0
 
 
                     DFT Final Alpha Molecular Orbital Analysis
                     ------------------------------------------
 
  Vector    1  Occ=1.000000D+00  E=-7.701723D+00  Symmetry=a1
-              MO Center= -4.6D-32, -1.8D-29, -8.3D-20, r^2= 4.0D-02
+              MO Center=  1.6D-28, -7.7D-30,  1.9D-18, r^2= 4.0D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.979333  1 B  s                  3      0.038646  1 B  s          
 
  Vector    2  Occ=1.000000D+00  E=-5.454003D-01  Symmetry=a1
-              MO Center=  4.4D-20,  8.0D-16,  1.4D-16, r^2= 1.3D+00
+              MO Center=  1.7D-15,  2.0D-16, -2.5D-15, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      0.589308  1 B  s                  4      0.386869  1 B  s          
-     3      0.124327  1 B  s                 27     -0.031719  1 B  d  2       
+     3      0.124327  1 B  s                 27      0.031719  1 B  d  2       
 
- Vector    3  Occ=1.000000D+00  E=-3.184855D-01  Symmetry=b2
-              MO Center=  4.8D-18, -9.6D-16, -7.5D-17, r^2= 1.7D+00
+ Vector    3  Occ=1.000000D+00  E=-3.184855D-01  Symmetry=b1
+              MO Center= -1.7D-15, -5.6D-17,  1.5D-16, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      0.513726  1 B  py                 7      0.338623  1 B  py         
-    13      0.335611  1 B  py         
+     9      0.513726  1 B  px                 6      0.338623  1 B  px         
+    12      0.335611  1 B  px         
 
- Vector    4  Occ=0.000000D+00  E= 2.484371D-02  Symmetry=a1
-              MO Center= -1.4D-31,  4.9D-31, -1.9D-15, r^2= 1.0D+01
+ Vector    4  Occ=0.000000D+00  E= 2.484371D-02  Symmetry=b2
+              MO Center=  5.3D-18, -1.3D-16, -6.3D-16, r^2= 1.0D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.716141  1 B  pz                11      0.234280  1 B  pz         
-    14      0.198773  1 B  pz                 8      0.138296  1 B  pz         
+    16      0.716141  1 B  py                10      0.234280  1 B  py         
+    13      0.198773  1 B  py                 7      0.138296  1 B  py         
 
- Vector    5  Occ=0.000000D+00  E= 5.910930D-02  Symmetry=b2
-              MO Center= -6.3D-16,  7.1D-16,  2.3D-15, r^2= 2.0D+01
+ Vector    5  Occ=0.000000D+00  E= 5.910930D-02  Symmetry=b1
+              MO Center= -3.9D-14,  3.8D-17,  7.7D-16, r^2= 2.0D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      1.182621  1 B  py                13     -0.401264  1 B  py         
-     7     -0.082582  1 B  py                10     -0.041432  1 B  py         
+    15      1.182621  1 B  px                12     -0.401264  1 B  px         
+     6     -0.082582  1 B  px                 9     -0.041432  1 B  px         
 
- Vector    6  Occ=0.000000D+00  E= 8.848983D-02  Symmetry=b1
-              MO Center= -2.9D-20,  8.1D-31,  2.4D-16, r^2= 1.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.990779  1 B  px                12     -0.835557  1 B  px         
-     6     -0.203816  1 B  px                 9     -0.199707  1 B  px         
-
- Vector    7  Occ=0.000000D+00  E= 6.568752D-02  Symmetry=a1
-              MO Center=  1.2D-15, -1.2D-15,  1.4D-15, r^2= 1.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      1.638221  1 B  s                  4     -1.068182  1 B  s          
-     1      0.061030  1 B  s                  3     -0.031505  1 B  s          
-     2     -0.027670  1 B  s                 32      0.027283  1 B  d  2       
-
- Vector    8  Occ=0.000000D+00  E= 2.484371D-02  Symmetry=b1
-              MO Center= -1.2D-15,  2.2D-30, -1.2D-16, r^2= 1.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.716141  1 B  px                 9      0.234280  1 B  px         
-    12      0.198773  1 B  px                 6      0.138296  1 B  px         
-
- Vector    9  Occ=0.000000D+00  E= 8.848983D-02  Symmetry=a1
-              MO Center= -6.0D-32,  2.1D-31, -3.8D-17, r^2= 1.3D+01
+ Vector    6  Occ=0.000000D+00  E= 8.848983D-02  Symmetry=a1
+              MO Center= -1.0D-16,  9.4D-15, -4.1D-15, r^2= 1.3D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     17      0.990779  1 B  pz                14     -0.835557  1 B  pz         
      8     -0.203816  1 B  pz                11     -0.199707  1 B  pz         
 
- Vector   10  Occ=0.000000D+00  E= 1.897725D-01  Symmetry=a1
-              MO Center= -1.8D-21,  5.9D-16,  1.1D-16, r^2= 8.5D+00
+ Vector    7  Occ=0.000000D+00  E= 6.568752D-02  Symmetry=a1
+              MO Center=  3.9D-14,  5.3D-16, -3.4D-15, r^2= 1.2D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.909151  1 B  d  2              30      0.524899  1 B  d  0       
-    27     -0.090981  1 B  d  2               4      0.055287  1 B  s          
-     5     -0.053980  1 B  s                 25     -0.052528  1 B  d  0       
+     5      1.638221  1 B  s                  4     -1.068182  1 B  s          
+     1      0.061030  1 B  s                  3     -0.031505  1 B  s          
+     2     -0.027670  1 B  s                 32     -0.027283  1 B  d  2       
+
+ Vector    8  Occ=0.000000D+00  E= 2.484371D-02  Symmetry=a1
+              MO Center= -2.8D-18,  3.5D-17,  1.1D-14, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.716141  1 B  pz                11      0.234280  1 B  pz         
+    14      0.198773  1 B  pz                 8      0.138296  1 B  pz         
+
+ Vector    9  Occ=0.000000D+00  E= 8.848983D-02  Symmetry=b2
+              MO Center= -8.4D-17, -5.7D-16, -8.7D-16, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.990779  1 B  py                13     -0.835557  1 B  py         
+     7     -0.203816  1 B  py                10     -0.199707  1 B  py         
+
+ Vector   10  Occ=0.000000D+00  E= 1.897725D-01  Symmetry=a1
+              MO Center= -5.9D-16,  8.5D-17, -1.4D-16, r^2= 8.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.909151  1 B  d  2              30     -0.524899  1 B  d  0       
+    27     -0.090981  1 B  d  2               4     -0.055287  1 B  s          
+     5      0.053980  1 B  s                 25      0.052528  1 B  d  0       
     22      0.034316  1 B  d  2       
 
- Vector   11  Occ=0.000000D+00  E= 1.890542D-01  Symmetry=b2
-              MO Center=  1.0D-18, -2.7D-18, -2.8D-15, r^2= 8.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    29      1.052846  1 B  d -1              24     -0.109196  1 B  d -1       
-    19      0.039237  1 B  d -1       
-
- Vector   12  Occ=0.000000D+00  E= 1.881626D-01  Symmetry=b1
-              MO Center=  1.8D-16,  1.6D-16, -1.3D-15, r^2= 8.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.061963  1 B  d  1              26     -0.127070  1 B  d  1       
-    21      0.036118  1 B  d  1       
-
- Vector   13  Occ=0.000000D+00  E= 1.890542D-01  Symmetry=a2
-              MO Center= -1.4D-17,  2.9D-18, -1.1D-16, r^2= 8.6D+00
+ Vector   11  Occ=0.000000D+00  E= 1.890542D-01  Symmetry=a2
+              MO Center=  4.3D-17,  1.8D-17,  1.8D-16, r^2= 8.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     28      1.052846  1 B  d -2              23     -0.109196  1 B  d -2       
     18      0.039237  1 B  d -2       
 
- Vector   14  Occ=0.000000D+00  E= 1.881626D-01  Symmetry=a1
-              MO Center=  3.1D-19, -2.5D-18,  4.1D-17, r^2= 8.6D+00
+ Vector   12  Occ=0.000000D+00  E= 1.890542D-01  Symmetry=b1
+              MO Center=  9.5D-17,  2.5D-31,  5.5D-16, r^2= 8.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.919687  1 B  d  0              32     -0.530982  1 B  d  2       
-    25     -0.110046  1 B  d  0              27      0.063535  1 B  d  2       
+    31      1.052846  1 B  d  1              26     -0.109196  1 B  d  1       
+    21      0.039237  1 B  d  1       
+
+ Vector   13  Occ=0.000000D+00  E= 1.881626D-01  Symmetry=b2
+              MO Center=  6.8D-17, -1.4D-14,  1.5D-15, r^2= 8.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29      1.061963  1 B  d -1              24     -0.127070  1 B  d -1       
+    19      0.036118  1 B  d -1       
+
+ Vector   14  Occ=0.000000D+00  E= 1.881626D-01  Symmetry=a1
+              MO Center=  5.0D-19, -8.9D-18,  7.3D-17, r^2= 8.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.919687  1 B  d  0              32      0.530982  1 B  d  2       
+    25     -0.110046  1 B  d  0              27     -0.063535  1 B  d  2       
     20      0.031279  1 B  d  0       
 
- Vector   15  Occ=0.000000D+00  E= 3.910323D-01  Symmetry=b1
-              MO Center= -3.2D-19,  8.9D-19,  4.4D-16, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.498724  1 B  px                 9     -1.084730  1 B  px         
-    15     -0.540310  1 B  px                 6     -0.249476  1 B  px         
-
- Vector   16  Occ=0.000000D+00  E= 3.451688D-01  Symmetry=b2
-              MO Center=  3.5D-18,  1.6D-21,  6.3D-16, r^2= 7.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.629685  1 B  py                10     -0.927630  1 B  py         
-    16     -0.619253  1 B  py                 7     -0.215062  1 B  py         
-
- Vector   17  Occ=0.000000D+00  E= 3.910323D-01  Symmetry=a1
-              MO Center= -9.0D-17,  2.5D-18,  2.4D-18, r^2= 5.6D+00
+ Vector   15  Occ=0.000000D+00  E= 3.910323D-01  Symmetry=a1
+              MO Center=  3.5D-20,  4.1D-15, -1.5D-16, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     14      1.498724  1 B  pz                11     -1.084730  1 B  pz         
     17     -0.540310  1 B  pz                 8     -0.249476  1 B  pz         
 
+ Vector   16  Occ=0.000000D+00  E= 3.451688D-01  Symmetry=b1
+              MO Center= -2.0D-20, -2.0D-16, -6.5D-16, r^2= 7.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.629685  1 B  px                 9     -0.927630  1 B  px         
+    15     -0.619253  1 B  px                 6     -0.215062  1 B  px         
+
+ Vector   17  Occ=0.000000D+00  E= 3.910323D-01  Symmetry=b2
+              MO Center= -2.2D-16, -8.6D-20,  6.5D-16, r^2= 5.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      1.498724  1 B  py                10     -1.084730  1 B  py         
+    16     -0.540310  1 B  py                 7     -0.249476  1 B  py         
+
  Vector   18  Occ=0.000000D+00  E= 5.060987D-01  Symmetry=a1
-              MO Center=  2.8D-24,  3.4D-16,  8.1D-17, r^2= 5.2D+00
+              MO Center= -4.6D-16,  1.4D-17, -7.8D-16, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      4      2.834762  1 B  s                  2     -1.679498  1 B  s          
      5     -1.187030  1 B  s                  1     -0.558989  1 B  s          
-     3     -0.352178  1 B  s                 27      0.051220  1 B  d  2       
-    25      0.029572  1 B  d  0              32     -0.028475  1 B  d  2       
+     3     -0.352178  1 B  s                 27     -0.051220  1 B  d  2       
+    25      0.029572  1 B  d  0              32      0.028475  1 B  d  2       
 
  Vector   19  Occ=0.000000D+00  E= 6.672747D-01  Symmetry=a1
-              MO Center=  9.2D-21,  3.2D-18,  7.9D-15, r^2= 3.4D+00
+              MO Center= -7.4D-23, -6.3D-17, -5.7D-14, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      1.062513  1 B  d  0              27     -0.613442  1 B  d  2       
-    30     -0.511045  1 B  d  0              32      0.295052  1 B  d  2       
+    25      1.062513  1 B  d  0              27      0.613442  1 B  d  2       
+    30     -0.511045  1 B  d  0              32     -0.295052  1 B  d  2       
     20     -0.036890  1 B  d  0       
 
- Vector   20  Occ=0.000000D+00  E= 6.553946D-01  Symmetry=a2
-              MO Center=  6.3D-16, -7.5D-19,  2.8D-15, r^2= 3.5D+00
+ Vector   20  Occ=0.000000D+00  E= 6.553946D-01  Symmetry=b1
+              MO Center=  8.0D-18,  1.4D-31,  9.1D-15, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      1.219192  1 B  d  1              31     -0.604495  1 B  d  1       
+    21     -0.028703  1 B  d  1       
+
+ Vector   21  Occ=0.000000D+00  E= 6.672747D-01  Symmetry=b2
+              MO Center= -6.3D-15, -5.5D-16, -7.9D-14, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.226884  1 B  d -1              29     -0.590104  1 B  d -1       
+    19     -0.042597  1 B  d -1       
+
+ Vector   22  Occ=0.000000D+00  E= 6.774862D-01  Symmetry=b1
+              MO Center= -2.4D-20, -2.1D-15, -2.1D-15, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      0.834800  1 B  f  3              44     -0.646633  1 B  f  1       
+    39     -0.092526  1 B  f  3              37      0.071670  1 B  f  1       
+    12     -0.028914  1 B  px         
+
+ Vector   23  Occ=0.000000D+00  E= 6.762716D-01  Symmetry=b2
+              MO Center= -6.6D-15,  6.5D-26, -1.4D-15, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      1.022569  1 B  f -3              42     -0.264026  1 B  f -1       
+    33     -0.113655  1 B  f -3              35      0.029346  1 B  f -1       
+    13      0.027479  1 B  py         
+
+ Vector   24  Occ=0.000000D+00  E= 6.528486D-01  Symmetry=a1
+              MO Center=  1.4D-16, -6.0D-18,  1.6D-15, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      1.051889  1 B  d  2              25     -0.607308  1 B  d  0       
+    32     -0.526050  1 B  d  2              30      0.303715  1 B  d  0       
+     4      0.123298  1 B  s                  2     -0.111205  1 B  s          
+     5     -0.056958  1 B  s                  1     -0.030672  1 B  s          
+
+ Vector   25  Occ=0.000000D+00  E= 6.553946D-01  Symmetry=a2
+              MO Center=  6.6D-15,  2.3D-15,  6.8D-16, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     23      1.219192  1 B  d -2              28     -0.604495  1 B  d -2       
     18     -0.028703  1 B  d -2       
 
- Vector   21  Occ=0.000000D+00  E= 6.672747D-01  Symmetry=b1
-              MO Center=  1.1D-13, -6.8D-15, -2.2D-13, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 6.762716D-01  Symmetry=a1
+              MO Center= -2.0D-22,  1.7D-17, -2.4D-15, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    26      1.226884  1 B  d  1              31     -0.590104  1 B  d  1       
-    21     -0.042597  1 B  d  1       
+    45      0.834924  1 B  f  2              43     -0.646730  1 B  f  0       
+    38     -0.092799  1 B  f  2              36      0.071882  1 B  f  0       
+    14      0.027479  1 B  pz         
 
- Vector   22  Occ=0.000000D+00  E= 6.762716D-01  Symmetry=a1
-              MO Center=  2.9D-18,  1.1D-19,  6.0D-17, r^2= 4.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.834924  1 B  f  2              43      0.646730  1 B  f  0       
-    38     -0.092799  1 B  f  2              36     -0.071882  1 B  f  0       
-    14     -0.027479  1 B  pz         
-
- Vector   23  Occ=0.000000D+00  E= 6.774862D-01  Symmetry=b2
-              MO Center=  6.4D-18,  3.0D-25,  1.3D-15, r^2= 4.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.834800  1 B  f -3              42      0.646633  1 B  f -1       
-    33     -0.092526  1 B  f -3              35     -0.071670  1 B  f -1       
-    13     -0.028914  1 B  py         
-
- Vector   24  Occ=0.000000D+00  E= 6.528486D-01  Symmetry=a1
-              MO Center=  3.3D-23, -2.3D-16,  8.6D-17, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    27      1.051889  1 B  d  2              25      0.607308  1 B  d  0       
-    32     -0.526050  1 B  d  2              30     -0.303715  1 B  d  0       
-     4     -0.123298  1 B  s                  2      0.111205  1 B  s          
-     5      0.056958  1 B  s                  1      0.030672  1 B  s          
-
- Vector   25  Occ=0.000000D+00  E= 6.553946D-01  Symmetry=b2
-              MO Center= -5.2D-29,  5.7D-25, -1.8D-15, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.219192  1 B  d -1              29     -0.604495  1 B  d -1       
-    19     -0.028703  1 B  d -1       
-
- Vector   26  Occ=0.000000D+00  E= 6.725525D-01  Symmetry=a2
-              MO Center=  2.3D-18,  6.6D-15, -2.9D-15, r^2= 4.1D+00
+ Vector   27  Occ=0.000000D+00  E= 6.725525D-01  Symmetry=a2
+              MO Center=  6.2D-15, -4.8D-19, -7.4D-16, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     41      1.056728  1 B  f -2              34     -0.118407  1 B  f -2       
 
- Vector   27  Occ=0.000000D+00  E= 6.762716D-01  Symmetry=b1
-              MO Center= -3.9D-25, -9.4D-18, -1.7D-15, r^2= 4.1D+00
+ Vector   28  Occ=0.000000D+00  E= 6.725525D-01  Symmetry=b1
+              MO Center= -5.0D-19, -3.6D-19, -8.0D-15, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    46      1.022569  1 B  f  3              44      0.264026  1 B  f  1       
-    39     -0.113655  1 B  f  3              37     -0.029346  1 B  f  1       
-    12      0.027479  1 B  px         
+    44      0.835417  1 B  f  1              46      0.647111  1 B  f  3       
+    37     -0.093609  1 B  f  1              39     -0.072509  1 B  f  3       
 
- Vector   28  Occ=0.000000D+00  E= 6.663422D-01  Symmetry=a1
-              MO Center= -1.1D-13,  2.7D-27, -7.9D-15, r^2= 4.1D+00
+ Vector   29  Occ=0.000000D+00  E= 6.663422D-01  Symmetry=b2
+              MO Center=  3.5D-26, -1.8D-24,  8.0D-14, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.835924  1 B  f  0              45     -0.647504  1 B  f  2       
-    36     -0.094774  1 B  f  0              38      0.073412  1 B  f  2       
+    42      1.023794  1 B  f -1              40      0.264342  1 B  f -3       
+    35     -0.116074  1 B  f -1              33     -0.029970  1 B  f -3       
 
- Vector   29  Occ=0.000000D+00  E= 6.725525D-01  Symmetry=b2
-              MO Center= -4.0D-18,  2.3D-22,  3.9D-16, r^2= 4.1D+00
+ Vector   30  Occ=0.000000D+00  E= 6.663422D-01  Symmetry=a1
+              MO Center= -2.5D-32,  4.5D-16,  5.8D-14, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.835417  1 B  f -1              40     -0.647111  1 B  f -3       
-    35     -0.093609  1 B  f -1              33      0.072509  1 B  f -3       
+    43      0.835924  1 B  f  0              45      0.647504  1 B  f  2       
+    36     -0.094774  1 B  f  0              38     -0.073412  1 B  f  2       
 
- Vector   30  Occ=0.000000D+00  E= 6.663422D-01  Symmetry=b1
-              MO Center=  1.3D-22,  6.1D-28,  2.2D-13, r^2= 4.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    44      1.023794  1 B  f  1              46     -0.264342  1 B  f  3       
-    37     -0.116074  1 B  f  1              39      0.029970  1 B  f  3       
-
- Vector   31  Occ=0.000000D+00  E= 1.550615D+00  Symmetry=b1
-              MO Center= -3.9D-28,  9.2D-18, -1.7D-16, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.551854  1 B  px                 6     -1.313673  1 B  px         
-    12     -0.825082  1 B  px                15      0.237142  1 B  px         
-
- Vector   32  Occ=0.000000D+00  E= 1.523051D+00  Symmetry=b2
-              MO Center= -9.3D-21,  3.2D-20,  4.1D-17, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.597984  1 B  py                 7     -1.296484  1 B  py         
-    13     -0.857301  1 B  py                16      0.245919  1 B  py         
-
- Vector   33  Occ=0.000000D+00  E= 1.550615D+00  Symmetry=a1
-              MO Center= -4.4D-18,  1.6D-19,  1.5D-16, r^2= 1.8D+00
+ Vector   31  Occ=0.000000D+00  E= 1.550615D+00  Symmetry=a1
+              MO Center=  1.5D-25, -4.3D-19,  3.2D-17, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     11      1.551854  1 B  pz                 8     -1.313673  1 B  pz         
     14     -0.825082  1 B  pz                17      0.237142  1 B  pz         
 
+ Vector   32  Occ=0.000000D+00  E= 1.523051D+00  Symmetry=b1
+              MO Center= -3.6D-21,  2.5D-18, -3.0D-17, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.597984  1 B  px                 6     -1.296484  1 B  px         
+    12     -0.857301  1 B  px                15      0.245919  1 B  px         
+
+ Vector   33  Occ=0.000000D+00  E= 1.550615D+00  Symmetry=b2
+              MO Center= -2.1D-17,  1.9D-19, -1.5D-17, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      1.551854  1 B  py                 7     -1.313673  1 B  py         
+    13     -0.825082  1 B  py                16      0.237142  1 B  py         
+
  Vector   34  Occ=0.000000D+00  E= 2.122979D+00  Symmetry=a1
-              MO Center=  3.6D-24, -1.8D-24, -3.5D-17, r^2= 1.3D+00
+              MO Center=  7.1D-25, -5.3D-17,  6.1D-16, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     20      1.073291  1 B  d  0              25     -0.707902  1 B  d  0       
-    22     -0.619665  1 B  d  2              27      0.408707  1 B  d  2       
-    30      0.234714  1 B  d  0              32     -0.135512  1 B  d  2       
+    22      0.619665  1 B  d  2              27     -0.408707  1 B  d  2       
+    30      0.234714  1 B  d  0              32      0.135512  1 B  d  2       
 
- Vector   35  Occ=0.000000D+00  E= 2.122979D+00  Symmetry=b1
-              MO Center=  3.9D-19, -3.0D-17, -2.8D-17, r^2= 1.3D+00
+ Vector   35  Occ=0.000000D+00  E= 2.118214D+00  Symmetry=b1
+              MO Center= -7.1D-20,  4.8D-19,  8.1D-16, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.239330  1 B  d  1              26     -0.817415  1 B  d  1       
-    31      0.271024  1 B  d  1       
+    21      1.239635  1 B  d  1              26     -0.831389  1 B  d  1       
+    31      0.274854  1 B  d  1       
 
- Vector   36  Occ=0.000000D+00  E= 2.118214D+00  Symmetry=a2
-              MO Center= -1.0D-18,  1.9D-17,  5.1D-15, r^2= 1.3D+00
+ Vector   36  Occ=0.000000D+00  E= 2.122979D+00  Symmetry=b2
+              MO Center= -3.7D-17, -5.2D-18,  5.9D-16, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      1.239330  1 B  d -1              24     -0.817415  1 B  d -1       
+    29      0.271024  1 B  d -1       
+
+ Vector   37  Occ=0.000000D+00  E= 2.116922D+00  Symmetry=a1
+              MO Center=  6.9D-18,  1.9D-19,  3.8D-16, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.073468  1 B  d  2              27     -0.723725  1 B  d  2       
+    20     -0.619767  1 B  d  0              25      0.417843  1 B  d  0       
+    32      0.239090  1 B  d  2              30     -0.138039  1 B  d  0       
+     2     -0.028789  1 B  s          
+
+ Vector   38  Occ=0.000000D+00  E= 2.118214D+00  Symmetry=a2
+              MO Center=  2.6D-16,  7.1D-18,  2.5D-16, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     18      1.239635  1 B  d -2              23     -0.831389  1 B  d -2       
     28      0.274854  1 B  d -2       
 
- Vector   37  Occ=0.000000D+00  E= 2.116922D+00  Symmetry=a1
-              MO Center= -2.1D-26, -1.4D-17, -2.9D-17, r^2= 1.3D+00
+ Vector   39  Occ=0.000000D+00  E= 2.217452D+00  Symmetry=b2
+              MO Center= -9.8D-32,  4.5D-24, -5.0D-17, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.073468  1 B  d  2              27     -0.723725  1 B  d  2       
-    20      0.619767  1 B  d  0              25     -0.417843  1 B  d  0       
-    32      0.239090  1 B  d  2              30      0.138039  1 B  d  0       
-     2      0.028789  1 B  s          
+    33      1.129659  1 B  f -3              40     -0.493012  1 B  f -3       
+    35     -0.291677  1 B  f -1              42      0.127295  1 B  f -1       
 
- Vector   38  Occ=0.000000D+00  E= 2.118214D+00  Symmetry=b2
-              MO Center= -5.6D-18, -9.0D-24, -2.3D-17, r^2= 1.3D+00
+ Vector   40  Occ=0.000000D+00  E= 2.219332D+00  Symmetry=b1
+              MO Center=  1.6D-23,  6.6D-32, -2.6D-16, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    19      1.239635  1 B  d -1              24     -0.831389  1 B  d -1       
-    29      0.274854  1 B  d -1       
-
- Vector   39  Occ=0.000000D+00  E= 2.219332D+00  Symmetry=b2
-              MO Center=  1.3D-20,  1.7D-18, -5.3D-17, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.922381  1 B  f -3              35      0.714473  1 B  f -1       
-    40     -0.402782  1 B  f -3              42     -0.311993  1 B  f -1       
-
- Vector   40  Occ=0.000000D+00  E= 2.217452D+00  Symmetry=a1
-              MO Center=  5.9D-19, -1.6D-20, -6.4D-17, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    38      0.922362  1 B  f  2              36      0.714459  1 B  f  0       
-    45     -0.402543  1 B  f  2              43     -0.311808  1 B  f  0       
+    39      0.922381  1 B  f  3              37     -0.714473  1 B  f  1       
+    46     -0.402782  1 B  f  3              44      0.311993  1 B  f  1       
 
  Vector   41  Occ=0.000000D+00  E= 2.211760D+00  Symmetry=a2
-              MO Center=  2.3D-18, -2.3D-18, -4.9D-15, r^2= 1.6D+00
+              MO Center= -1.3D-17, -1.0D-25, -3.7D-16, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     34      1.166635  1 B  f -2              41     -0.508314  1 B  f -2       
 
- Vector   42  Occ=0.000000D+00  E= 2.217452D+00  Symmetry=b1
-              MO Center= -7.4D-27, -2.2D-17,  8.4D-17, r^2= 1.6D+00
+ Vector   42  Occ=0.000000D+00  E= 2.217452D+00  Symmetry=a1
+              MO Center=  2.7D-32,  3.5D-17, -4.8D-16, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.129659  1 B  f  3              46     -0.493012  1 B  f  3       
-    37      0.291677  1 B  f  1              44     -0.127295  1 B  f  1       
+    38      0.922362  1 B  f  2              36     -0.714459  1 B  f  0       
+    45     -0.402543  1 B  f  2              43      0.311808  1 B  f  0       
 
- Vector   43  Occ=0.000000D+00  E= 2.202113D+00  Symmetry=a1
-              MO Center= -8.0D-17,  1.2D-30,  2.7D-17, r^2= 1.6D+00
+ Vector   43  Occ=0.000000D+00  E= 2.202113D+00  Symmetry=b2
+              MO Center=  8.0D-34, -7.6D-24, -8.7D-16, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.922187  1 B  f  0              38     -0.714323  1 B  f  2       
-    43     -0.400802  1 B  f  0              45      0.310460  1 B  f  2       
+    35      1.129444  1 B  f -1              42     -0.490880  1 B  f -1       
+    33      0.291621  1 B  f -3              40     -0.126745  1 B  f -3       
 
- Vector   44  Occ=0.000000D+00  E= 2.211760D+00  Symmetry=b2
-              MO Center=  6.9D-19, -6.7D-19,  2.9D-17, r^2= 1.6D+00
+ Vector   44  Occ=0.000000D+00  E= 2.211760D+00  Symmetry=b1
+              MO Center=  3.2D-23,  1.0D-25, -3.5D-16, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.922306  1 B  f -1              33     -0.714415  1 B  f -3       
-    42     -0.401858  1 B  f -1              40      0.311278  1 B  f -3       
+    37      0.922306  1 B  f  1              39      0.714415  1 B  f  3       
+    44     -0.401858  1 B  f  1              46     -0.311278  1 B  f  3       
 
- Vector   45  Occ=0.000000D+00  E= 2.202113D+00  Symmetry=b1
-              MO Center=  8.2D-27,  4.8D-27,  5.7D-17, r^2= 1.6D+00
+ Vector   45  Occ=0.000000D+00  E= 2.202113D+00  Symmetry=a1
+              MO Center= -3.6D-32,  2.3D-16, -7.7D-16, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      1.129444  1 B  f  1              44     -0.490880  1 B  f  1       
-    39     -0.291621  1 B  f  3              46      0.126745  1 B  f  3       
+    36      0.922187  1 B  f  0              38      0.714323  1 B  f  2       
+    43     -0.400802  1 B  f  0              45     -0.310460  1 B  f  2       
 
  Vector   46  Occ=0.000000D+00  E= 3.173761D+00  Symmetry=a1
-              MO Center=  2.3D-26,  6.6D-18, -2.1D-17, r^2= 2.2D+00
+              MO Center=  1.5D-17,  9.4D-21, -3.0D-18, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      3.591677  1 B  s                  3     -2.566343  1 B  s          
@@ -2687,338 +2690,338 @@ task dft
                      -----------------------------------------
 
  Vector    1  Occ=1.000000D+00  E=-7.686734D+00  Symmetry=a1
-              MO Center=  3.1D-32, -1.2D-28, -1.2D-19, r^2= 4.0D-02
+              MO Center= -7.9D-30,  6.0D-29,  2.3D-18, r^2= 4.0D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.981117  1 B  s                  3      0.035536  1 B  s          
 
  Vector    2  Occ=1.000000D+00  E=-4.465401D-01  Symmetry=a1
-              MO Center= -7.7D-17,  2.2D-16, -1.3D-16, r^2= 1.4D+00
+              MO Center= -1.1D-17, -1.7D-16,  2.0D-15, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      0.551304  1 B  s                  4      0.422056  1 B  s          
-     3      0.114160  1 B  s                 27      0.026984  1 B  d  2       
+     3      0.114160  1 B  s                 27     -0.026984  1 B  d  2       
 
- Vector    3  Occ=0.000000D+00  E= 1.312373D-01  Symmetry=b2
-              MO Center=  2.7D-18,  2.3D-15, -5.2D-16, r^2= 7.9D+00
+ Vector    3  Occ=0.000000D+00  E= 2.922250D-02  Symmetry=b2
+              MO Center= -1.7D-17,  9.9D-17,  6.4D-16, r^2= 1.2D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.995150  1 B  py                16     -0.753666  1 B  py         
-     7      0.215706  1 B  py                10      0.156767  1 B  py         
+    16      0.792294  1 B  py                10      0.203349  1 B  py         
+    13      0.144112  1 B  py                 7      0.116324  1 B  py         
 
- Vector    4  Occ=0.000000D+00  E= 2.922249D-02  Symmetry=a1
-              MO Center=  2.8D-31, -1.5D-30, -5.3D-15, r^2= 1.2D+01
+ Vector    4  Occ=0.000000D+00  E= 1.312373D-01  Symmetry=b1
+              MO Center= -1.2D-15, -1.6D-16,  7.3D-16, r^2= 7.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.792294  1 B  pz                11      0.203349  1 B  pz         
-    14      0.144112  1 B  pz                 8      0.116324  1 B  pz         
+    12      0.995150  1 B  px                15     -0.753666  1 B  px         
+     6      0.215706  1 B  px                 9      0.156767  1 B  px         
 
- Vector    5  Occ=0.000000D+00  E= 9.599711D-02  Symmetry=b1
-              MO Center=  7.7D-17, -3.6D-31,  1.3D-15, r^2= 1.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15     -0.938155  1 B  px                12      0.884849  1 B  px         
-     6      0.207405  1 B  px                 9      0.194089  1 B  px         
-
- Vector    6  Occ=0.000000D+00  E= 7.051304D-02  Symmetry=a1
-              MO Center=  6.5D-16, -4.0D-15,  3.0D-15, r^2= 1.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      1.659850  1 B  s                  4     -1.133266  1 B  s          
-     1      0.070028  1 B  s                 32      0.041225  1 B  d  2       
-     3     -0.026424  1 B  s          
-
- Vector    7  Occ=0.000000D+00  E= 4.389647D-02  Symmetry=b2
-              MO Center=  3.6D-17,  3.0D-15, -5.5D-15, r^2= 1.6D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.989419  1 B  py                10      0.134352  1 B  py         
-     7      0.060654  1 B  py                13     -0.055467  1 B  py         
-
- Vector    8  Occ=0.000000D+00  E= 9.599711D-02  Symmetry=a1
-              MO Center= -5.4D-31,  1.3D-30,  2.2D-15, r^2= 1.1D+01
+ Vector    5  Occ=0.000000D+00  E= 9.599711D-02  Symmetry=a1
+              MO Center=  1.8D-16, -1.9D-15, -5.6D-15, r^2= 1.1D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     17     -0.938155  1 B  pz                14      0.884849  1 B  pz         
      8      0.207405  1 B  pz                11      0.194089  1 B  pz         
 
- Vector    9  Occ=0.000000D+00  E= 2.922249D-02  Symmetry=b1
-              MO Center= -6.5D-16, -3.6D-30, -9.9D-16, r^2= 1.2D+01
+ Vector    6  Occ=0.000000D+00  E= 7.051304D-02  Symmetry=a1
+              MO Center= -1.4D-15, -2.2D-16,  3.0D-15, r^2= 1.2D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.792294  1 B  px                 9      0.203349  1 B  px         
-    12      0.144112  1 B  px                 6      0.116324  1 B  px         
+     5      1.659850  1 B  s                  4     -1.133266  1 B  s          
+     1      0.070028  1 B  s                 32     -0.041225  1 B  d  2       
+     3     -0.026424  1 B  s          
+
+ Vector    7  Occ=0.000000D+00  E= 9.599711D-02  Symmetry=b2
+              MO Center= -4.9D-16,  3.2D-16,  2.2D-16, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16     -0.938155  1 B  py                13      0.884849  1 B  py         
+     7      0.207405  1 B  py                10      0.194089  1 B  py         
+
+ Vector    8  Occ=0.000000D+00  E= 4.389647D-02  Symmetry=b1
+              MO Center=  4.6D-15, -6.5D-16,  1.3D-15, r^2= 1.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.989419  1 B  px                 9      0.134352  1 B  px         
+     6      0.060654  1 B  px                12     -0.055467  1 B  px         
+
+ Vector    9  Occ=0.000000D+00  E= 2.922250D-02  Symmetry=a1
+              MO Center=  6.5D-18,  5.6D-18,  3.6D-15, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.792294  1 B  pz                11      0.203349  1 B  pz         
+    14      0.144112  1 B  pz                 8      0.116324  1 B  pz         
 
  Vector   10  Occ=0.000000D+00  E= 2.003996D-01  Symmetry=a1
-              MO Center=  1.3D-23, -7.8D-16, -2.0D-16, r^2= 8.7D+00
+              MO Center= -2.2D-15, -1.5D-16, -6.9D-16, r^2= 8.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.928022  1 B  d  2              30      0.535794  1 B  d  0       
-    27     -0.129792  1 B  d  2               5     -0.087635  1 B  s          
-     4      0.084038  1 B  s                 25     -0.074935  1 B  d  0       
-     2     -0.039183  1 B  s                 22      0.031757  1 B  d  2       
+    32      0.928022  1 B  d  2              30     -0.535794  1 B  d  0       
+    27     -0.129792  1 B  d  2               5      0.087635  1 B  s          
+     4     -0.084038  1 B  s                 25      0.074935  1 B  d  0       
+     2      0.039183  1 B  s                 22      0.031757  1 B  d  2       
 
- Vector   11  Occ=0.000000D+00  E= 1.971424D-01  Symmetry=b2
-              MO Center= -1.9D-31, -1.9D-30,  5.2D-15, r^2= 8.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    29      1.070097  1 B  d -1              24     -0.144205  1 B  d -1       
-    19      0.036824  1 B  d -1       
-
- Vector   12  Occ=0.000000D+00  E= 1.971424D-01  Symmetry=a2
-              MO Center= -3.9D-17,  1.3D-30,  4.5D-16, r^2= 8.7D+00
+ Vector   11  Occ=0.000000D+00  E= 1.971424D-01  Symmetry=a2
+              MO Center=  6.1D-16,  8.0D-16, -1.5D-16, r^2= 8.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     28      1.070097  1 B  d -2              23     -0.144205  1 B  d -2       
     18      0.036824  1 B  d -2       
 
- Vector   13  Occ=0.000000D+00  E= 1.883506D-01  Symmetry=b1
-              MO Center=  7.7D-17,  1.6D-16, -1.6D-15, r^2= 8.6D+00
+ Vector   12  Occ=0.000000D+00  E= 1.971424D-01  Symmetry=b1
+              MO Center= -1.9D-16, -7.2D-32, -4.0D-16, r^2= 8.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.062401  1 B  d  1              26     -0.127947  1 B  d  1       
-    21      0.035991  1 B  d  1       
+    31      1.070097  1 B  d  1              26     -0.144205  1 B  d  1       
+    21      0.036824  1 B  d  1       
+
+ Vector   13  Occ=0.000000D+00  E= 1.883506D-01  Symmetry=b2
+              MO Center= -5.5D-17,  2.2D-15,  1.0D-15, r^2= 8.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29      1.062401  1 B  d -1              24     -0.127947  1 B  d -1       
+    19      0.035991  1 B  d -1       
 
  Vector   14  Occ=0.000000D+00  E= 1.883506D-01  Symmetry=a1
-              MO Center= -2.1D-22, -1.6D-17,  3.3D-16, r^2= 8.6D+00
+              MO Center= -5.1D-22,  5.1D-17, -6.4D-16, r^2= 8.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.920066  1 B  d  0              32     -0.531201  1 B  d  2       
-    25     -0.110806  1 B  d  0              27      0.063974  1 B  d  2       
+    30      0.920066  1 B  d  0              32      0.531201  1 B  d  2       
+    25     -0.110806  1 B  d  0              27     -0.063974  1 B  d  2       
     20      0.031169  1 B  d  0       
 
- Vector   15  Occ=0.000000D+00  E= 4.385493D-01  Symmetry=b2
-              MO Center=  1.4D-17, -1.6D-20,  5.6D-16, r^2= 4.9D+00
+ Vector   15  Occ=0.000000D+00  E= 4.006725D-01  Symmetry=b2
+              MO Center=  1.1D-17, -2.8D-20, -7.2D-16, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.419830  1 B  py                10     -1.123167  1 B  py         
-    16     -0.491987  1 B  py                 7     -0.259184  1 B  py         
+    13      1.478875  1 B  py                10     -1.098214  1 B  py         
+    16     -0.528397  1 B  py                 7     -0.251322  1 B  py         
 
- Vector   16  Occ=0.000000D+00  E= 4.006725D-01  Symmetry=a1
-              MO Center= -3.4D-17,  1.4D-31, -2.8D-16, r^2= 5.5D+00
+ Vector   16  Occ=0.000000D+00  E= 4.385493D-01  Symmetry=b1
+              MO Center= -2.7D-20, -8.4D-18,  7.9D-17, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.419830  1 B  px                 9     -1.123167  1 B  px         
+    15     -0.491987  1 B  px                 6     -0.259184  1 B  px         
+
+ Vector   17  Occ=0.000000D+00  E= 4.006725D-01  Symmetry=a1
+              MO Center=  7.0D-19, -2.3D-16,  2.6D-15, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     14      1.478875  1 B  pz                11     -1.098214  1 B  pz         
     17     -0.528397  1 B  pz                 8     -0.251322  1 B  pz         
 
- Vector   17  Occ=0.000000D+00  E= 4.006725D-01  Symmetry=b1
-              MO Center=  1.9D-22, -1.3D-31,  2.1D-16, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.478875  1 B  px                 9     -1.098214  1 B  px         
-    15     -0.528397  1 B  px                 6     -0.251322  1 B  px         
-
  Vector   18  Occ=0.000000D+00  E= 5.299594D-01  Symmetry=a1
-              MO Center= -1.6D-26, -6.8D-16,  1.9D-16, r^2= 5.0D+00
+              MO Center=  2.3D-16, -5.6D-18, -2.7D-15, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      4      2.813228  1 B  s                  2     -1.711621  1 B  s          
      5     -1.157323  1 B  s                  1     -0.570138  1 B  s          
-     3     -0.344555  1 B  s                 27      0.047875  1 B  d  2       
-    32     -0.034509  1 B  d  2              25      0.027641  1 B  d  0       
+     3     -0.344555  1 B  s                 27     -0.047875  1 B  d  2       
+    32      0.034509  1 B  d  2              25      0.027641  1 B  d  0       
 
- Vector   19  Occ=0.000000D+00  E= 6.896828D-01  Symmetry=a1
-              MO Center= -1.5D-19, -9.6D-23, -4.6D-16, r^2= 4.1D+00
+ Vector   19  Occ=0.000000D+00  E= 6.896828D-01  Symmetry=b2
+              MO Center= -5.2D-15,  2.5D-20,  8.3D-17, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.837735  1 B  f  2              43      0.648907  1 B  f  0       
-    38     -0.099573  1 B  f  2              36     -0.077129  1 B  f  0       
-    14     -0.038519  1 B  pz         
+    40      1.026011  1 B  f -3              42     -0.264915  1 B  f -1       
+    33     -0.121952  1 B  f -3              13      0.038519  1 B  py         
+    35      0.031488  1 B  f -1       
 
- Vector   20  Occ=0.000000D+00  E= 6.927692D-01  Symmetry=b2
-              MO Center=  1.1D-14, -3.4D-24,  1.5D-14, r^2= 4.1D+00
+ Vector   20  Occ=0.000000D+00  E= 6.927692D-01  Symmetry=b1
+              MO Center= -4.3D-22, -1.1D-14, -2.4D-15, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.837849  1 B  f -3              42      0.648995  1 B  f -1       
-    33     -0.100214  1 B  f -3              35     -0.077625  1 B  f -1       
-    13     -0.047342  1 B  py         
+    46      0.837849  1 B  f  3              44     -0.648995  1 B  f  1       
+    39     -0.100214  1 B  f  3              37      0.077625  1 B  f  1       
+    12     -0.047342  1 B  px         
 
  Vector   21  Occ=0.000000D+00  E= 7.098149D-01  Symmetry=a1
-              MO Center= -6.6D-25, -8.3D-18,  3.9D-16, r^2= 3.4D+00
+              MO Center= -6.7D-17, -1.3D-17, -5.8D-15, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      1.065785  1 B  d  2              25      0.615331  1 B  d  0       
-    32     -0.495193  1 B  d  2              30     -0.285900  1 B  d  0       
-     4     -0.123680  1 B  s                  5      0.052495  1 B  s          
-     2      0.049400  1 B  s                 22     -0.046705  1 B  d  2       
-     1      0.029647  1 B  s                 20     -0.026965  1 B  d  0       
+    27      1.065785  1 B  d  2              25     -0.615331  1 B  d  0       
+    32     -0.495193  1 B  d  2              30      0.285900  1 B  d  0       
+     4      0.123680  1 B  s                  5     -0.052495  1 B  s          
+     2     -0.049400  1 B  s                 22     -0.046705  1 B  d  2       
+     1     -0.029647  1 B  s                 20      0.026965  1 B  d  0       
 
- Vector   22  Occ=0.000000D+00  E= 6.986692D-01  Symmetry=b2
-              MO Center=  6.4D-31,  9.6D-23, -3.1D-15, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.231129  1 B  d -1              29     -0.577298  1 B  d -1       
-    19     -0.051438  1 B  d -1       
-
- Vector   23  Occ=0.000000D+00  E= 6.896828D-01  Symmetry=b1
-              MO Center=  1.0D-24, -2.5D-14,  2.4D-16, r^2= 4.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    46      1.026011  1 B  f  3              44      0.264915  1 B  f  1       
-    39     -0.121952  1 B  f  3              12      0.038519  1 B  px         
-    37     -0.031488  1 B  f  1       
-
- Vector   24  Occ=0.000000D+00  E= 6.806851D-01  Symmetry=a2
-              MO Center= -6.9D-28, -1.6D-16,  3.2D-15, r^2= 4.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    41      1.059013  1 B  f -2              34     -0.123673  1 B  f -2       
-
- Vector   25  Occ=0.000000D+00  E= 6.662904D-01  Symmetry=a1
-              MO Center=  9.9D-15, -1.4D-31, -2.6D-15, r^2= 4.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.835965  1 B  f  0              45     -0.647536  1 B  f  2       
-    36     -0.094868  1 B  f  0              38      0.073484  1 B  f  2       
-
- Vector   26  Occ=0.000000D+00  E= 6.806851D-01  Symmetry=b2
-              MO Center= -3.8D-28,  2.1D-25, -1.1D-14, r^2= 4.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.837223  1 B  f -1              40     -0.648510  1 B  f -3       
-    35     -0.097772  1 B  f -1              33      0.075734  1 B  f -3       
-
- Vector   27  Occ=0.000000D+00  E= 6.662904D-01  Symmetry=b1
-              MO Center= -4.7D-24,  1.0D-24, -6.7D-15, r^2= 4.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    44      1.023844  1 B  f  1              46     -0.264355  1 B  f  3       
-    37     -0.116189  1 B  f  1              39      0.030000  1 B  f  3       
-
- Vector   28  Occ=0.000000D+00  E= 6.986692D-01  Symmetry=a2
-              MO Center= -1.1D-14,  2.5D-14, -3.4D-15, r^2= 3.4D+00
+ Vector   22  Occ=0.000000D+00  E= 6.986692D-01  Symmetry=a2
+              MO Center=  5.1D-15,  1.1D-14, -1.1D-14, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     23      1.231129  1 B  d -2              28     -0.577298  1 B  d -2       
     18     -0.051438  1 B  d -2       
 
- Vector   29  Occ=0.000000D+00  E= 6.695940D-01  Symmetry=b1
-              MO Center= -1.0D-14,  6.8D-17,  7.6D-15, r^2= 3.4D+00
+ Vector   23  Occ=0.000000D+00  E= 6.896828D-01  Symmetry=a1
+              MO Center= -8.7D-19, -1.0D-17,  5.2D-15, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    26      1.228019  1 B  d  1              31     -0.589662  1 B  d  1       
-    21     -0.044444  1 B  d  1       
+    45      0.837735  1 B  f  2              43     -0.648907  1 B  f  0       
+    38     -0.099573  1 B  f  2              36      0.077129  1 B  f  0       
+    14      0.038519  1 B  pz         
+
+ Vector   24  Occ=0.000000D+00  E= 6.806851D-01  Symmetry=a2
+              MO Center=  6.8D-17, -7.5D-17,  1.1D-14, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    41      1.059013  1 B  f -2              34     -0.123673  1 B  f -2       
+
+ Vector   25  Occ=0.000000D+00  E= 6.806851D-01  Symmetry=b1
+              MO Center=  5.1D-22,  3.0D-19,  3.9D-15, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.837223  1 B  f  1              46      0.648510  1 B  f  3       
+    37     -0.097772  1 B  f  1              39     -0.075734  1 B  f  3       
+
+ Vector   26  Occ=0.000000D+00  E= 6.662904D-01  Symmetry=b2
+              MO Center= -1.3D-26, -5.5D-24,  4.8D-14, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      1.023844  1 B  f -1              40      0.264355  1 B  f -3       
+    35     -0.116189  1 B  f -1              33     -0.030000  1 B  f -3       
+
+ Vector   27  Occ=0.000000D+00  E= 6.662904D-01  Symmetry=a1
+              MO Center= -2.6D-27, -1.6D-17,  4.1D-14, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    43      0.835965  1 B  f  0              45      0.647536  1 B  f  2       
+    36     -0.094868  1 B  f  0              38     -0.073484  1 B  f  2       
+
+ Vector   28  Occ=0.000000D+00  E= 6.695940D-01  Symmetry=b2
+              MO Center= -6.2D-17,  5.3D-20, -4.9D-14, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.228019  1 B  d -1              29     -0.589662  1 B  d -1       
+    19     -0.044444  1 B  d -1       
+
+ Vector   29  Occ=0.000000D+00  E= 6.986692D-01  Symmetry=b1
+              MO Center=  5.0D-18,  7.5D-17, -2.9D-15, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      1.231129  1 B  d  1              31     -0.577298  1 B  d  1       
+    21     -0.051438  1 B  d  1       
 
  Vector   30  Occ=0.000000D+00  E= 6.695940D-01  Symmetry=a1
-              MO Center=  7.0D-25, -8.0D-18,  3.0D-15, r^2= 3.4D+00
+              MO Center= -5.5D-27,  1.3D-16, -4.1D-14, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      1.063495  1 B  d  0              27     -0.614009  1 B  d  2       
-    30     -0.510662  1 B  d  0              32      0.294831  1 B  d  2       
+    25      1.063495  1 B  d  0              27      0.614009  1 B  d  2       
+    30     -0.510662  1 B  d  0              32     -0.294831  1 B  d  2       
     20     -0.038490  1 B  d  0       
 
- Vector   31  Occ=0.000000D+00  E= 1.604295D+00  Symmetry=b2
-              MO Center= -6.8D-21,  4.9D-20, -3.6D-16, r^2= 1.7D+00
+ Vector   31  Occ=0.000000D+00  E= 1.604295D+00  Symmetry=b1
+              MO Center= -5.2D-23,  6.0D-19, -4.7D-17, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.540882  1 B  py                 7     -1.315681  1 B  py         
-    13     -0.808355  1 B  py                16      0.231285  1 B  py         
+     9      1.540882  1 B  px                 6     -1.315681  1 B  px         
+    12     -0.808355  1 B  px                15      0.231285  1 B  px         
 
- Vector   32  Occ=0.000000D+00  E= 1.560293D+00  Symmetry=a1
-              MO Center=  1.1D-19, -1.3D-26,  1.9D-17, r^2= 1.7D+00
+ Vector   32  Occ=0.000000D+00  E= 1.560293D+00  Symmetry=b2
+              MO Center= -2.6D-17, -7.4D-22,  1.1D-17, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      1.547256  1 B  py                 7     -1.314846  1 B  py         
+    13     -0.820292  1 B  py                16      0.235634  1 B  py         
+
+ Vector   33  Occ=0.000000D+00  E= 1.560293D+00  Symmetry=a1
+              MO Center=  2.3D-23,  2.3D-20,  2.6D-17, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     11      1.547256  1 B  pz                 8     -1.314846  1 B  pz         
     14     -0.820292  1 B  pz                17      0.235634  1 B  pz         
 
- Vector   33  Occ=0.000000D+00  E= 1.560293D+00  Symmetry=b1
-              MO Center=  6.1D-26,  1.0D-16, -3.3D-17, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.547256  1 B  px                 6     -1.314846  1 B  px         
-    12     -0.820292  1 B  px                15      0.235634  1 B  px         
-
  Vector   34  Occ=0.000000D+00  E= 2.184621D+00  Symmetry=a1
-              MO Center=  3.1D-25,  4.0D-18, -1.1D-16, r^2= 1.3D+00
+              MO Center=  1.1D-17, -8.8D-19,  1.4D-15, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     22      1.072585  1 B  d  2              27     -0.697307  1 B  d  2       
-    20      0.619257  1 B  d  0              25     -0.402591  1 B  d  0       
-    32      0.229622  1 B  d  2              30      0.132572  1 B  d  0       
-     2     -0.050588  1 B  s                  4      0.045986  1 B  s          
+    20     -0.619257  1 B  d  0              25      0.402591  1 B  d  0       
+    32      0.229622  1 B  d  2              30     -0.132572  1 B  d  0       
+     2      0.050588  1 B  s                  4     -0.045986  1 B  s          
 
- Vector   35  Occ=0.000000D+00  E= 2.169950D+00  Symmetry=b2
-              MO Center=  8.1D-30,  1.3D-26, -2.1D-16, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    19      1.238974  1 B  d -1              24     -0.808137  1 B  d -1       
-    29      0.266575  1 B  d -1       
-
- Vector   36  Occ=0.000000D+00  E= 2.129130D+00  Symmetry=b1
-              MO Center= -4.9D-18, -1.8D-25, -1.9D-16, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.239269  1 B  d  1              26     -0.815573  1 B  d  1       
-    31      0.270269  1 B  d  1       
-
- Vector   37  Occ=0.000000D+00  E= 2.169950D+00  Symmetry=a2
-              MO Center=  1.1D-17, -8.4D-17, -8.4D-15, r^2= 1.3D+00
+ Vector   35  Occ=0.000000D+00  E= 2.169950D+00  Symmetry=a2
+              MO Center=  2.5D-17, -3.5D-17,  6.4D-15, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     18      1.238974  1 B  d -2              23     -0.808137  1 B  d -2       
     28      0.266575  1 B  d -2       
 
+ Vector   36  Occ=0.000000D+00  E= 2.129130D+00  Symmetry=b2
+              MO Center= -1.8D-19,  7.8D-18,  1.4D-15, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      1.239269  1 B  d -1              24     -0.815573  1 B  d -1       
+    29      0.270269  1 B  d -1       
+
+ Vector   37  Occ=0.000000D+00  E= 2.169950D+00  Symmetry=b1
+              MO Center= -5.9D-18,  2.7D-26,  1.7D-15, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      1.238974  1 B  d  1              26     -0.808137  1 B  d  1       
+    31      0.266575  1 B  d  1       
+
  Vector   38  Occ=0.000000D+00  E= 2.129130D+00  Symmetry=a1
-              MO Center= -1.2D-26, -1.3D-24, -9.6D-17, r^2= 1.3D+00
+              MO Center=  1.1D-26, -4.1D-17,  1.3D-15, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     20      1.073238  1 B  d  0              25     -0.706307  1 B  d  0       
-    22     -0.619634  1 B  d  2              27      0.407786  1 B  d  2       
-    30      0.234060  1 B  d  0              32     -0.135135  1 B  d  2       
+    22      0.619634  1 B  d  2              27     -0.407786  1 B  d  2       
+    30      0.234060  1 B  d  0              32      0.135135  1 B  d  2       
 
- Vector   39  Occ=0.000000D+00  E= 2.233844D+00  Symmetry=b2
-              MO Center= -1.7D-26,  2.4D-17, -1.7D-17, r^2= 1.5D+00
+ Vector   39  Occ=0.000000D+00  E= 2.252474D+00  Symmetry=b2
+              MO Center=  9.7D-32,  3.3D-25, -4.2D-17, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.921874  1 B  f -1              33     -0.714081  1 B  f -3       
-    42     -0.398082  1 B  f -1              40      0.308353  1 B  f -3       
+    33      1.128648  1 B  f -3              40     -0.485466  1 B  f -3       
+    35     -0.291416  1 B  f -1              42      0.125347  1 B  f -1       
+    10      0.030206  1 B  py         
 
- Vector   40  Occ=0.000000D+00  E= 2.252474D+00  Symmetry=a1
-              MO Center= -2.7D-18,  8.1D-32,  1.5D-16, r^2= 1.5D+00
+ Vector   40  Occ=0.000000D+00  E= 2.233844D+00  Symmetry=b1
+              MO Center= -3.1D-25, -3.2D-23, -1.5D-15, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    38      0.921537  1 B  f  2              36      0.713820  1 B  f  0       
-    45     -0.396382  1 B  f  2              43     -0.307036  1 B  f  0       
-    11     -0.030206  1 B  pz         
+    37      0.921874  1 B  f  1              39      0.714081  1 B  f  3       
+    44     -0.398082  1 B  f  1              46     -0.308353  1 B  f  3       
 
- Vector   41  Occ=0.000000D+00  E= 2.233844D+00  Symmetry=a2
-              MO Center=  1.7D-26, -6.8D-17,  8.2D-15, r^2= 1.5D+00
+ Vector   41  Occ=0.000000D+00  E= 2.252474D+00  Symmetry=a1
+              MO Center= -1.8D-31,  1.1D-17, -1.6D-15, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    38      0.921537  1 B  f  2              36     -0.713820  1 B  f  0       
+    45     -0.396382  1 B  f  2              43      0.307036  1 B  f  0       
+    11      0.030206  1 B  pz         
+
+ Vector   42  Occ=0.000000D+00  E= 2.233844D+00  Symmetry=a2
+              MO Center=  4.9D-17,  3.2D-23, -6.5D-15, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     34      1.166089  1 B  f -2              41     -0.503538  1 B  f -2       
 
- Vector   42  Occ=0.000000D+00  E= 2.252474D+00  Symmetry=b1
-              MO Center= -3.2D-25,  2.9D-30, -2.3D-18, r^2= 1.5D+00
+ Vector   43  Occ=0.000000D+00  E= 2.258811D+00  Symmetry=b1
+              MO Center= -2.3D-24,  1.4D-31, -4.8D-16, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.128648  1 B  f  3              46     -0.485466  1 B  f  3       
-    37      0.291416  1 B  f  1              44     -0.125347  1 B  f  1       
-     9      0.030206  1 B  px         
+    39      0.921381  1 B  f  3              37     -0.713699  1 B  f  1       
+    46     -0.395783  1 B  f  3              44      0.306572  1 B  f  1       
+     9     -0.038599  1 B  px         
 
- Vector   43  Occ=0.000000D+00  E= 2.258811D+00  Symmetry=b2
-              MO Center=  5.8D-31,  1.3D-18, -2.7D-17, r^2= 1.5D+00
+ Vector   44  Occ=0.000000D+00  E= 2.203806D+00  Symmetry=b2
+              MO Center=  3.5D-32,  4.2D-24, -1.6D-15, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.921381  1 B  f -3              35      0.713699  1 B  f -1       
-    40     -0.395783  1 B  f -3              42     -0.306572  1 B  f -1       
-    10     -0.038599  1 B  py         
+    35      1.129432  1 B  f -1              42     -0.490776  1 B  f -1       
+    33      0.291618  1 B  f -3              40     -0.126718  1 B  f -3       
 
- Vector   44  Occ=0.000000D+00  E= 2.203806D+00  Symmetry=a1
-              MO Center=  8.0D-18, -3.7D-33,  8.0D-17, r^2= 1.6D+00
+ Vector   45  Occ=0.000000D+00  E= 2.203806D+00  Symmetry=a1
+              MO Center= -2.7D-31, -3.8D-17, -1.6D-15, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.922178  1 B  f  0              38     -0.714316  1 B  f  2       
-    43     -0.400717  1 B  f  0              45      0.310394  1 B  f  2       
-
- Vector   45  Occ=0.000000D+00  E= 2.203806D+00  Symmetry=b1
-              MO Center=  5.0D-27,  5.9D-33,  9.2D-17, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      1.129432  1 B  f  1              44     -0.490776  1 B  f  1       
-    39     -0.291618  1 B  f  3              46      0.126718  1 B  f  3       
+    36      0.922178  1 B  f  0              38      0.714316  1 B  f  2       
+    43     -0.400717  1 B  f  0              45     -0.310394  1 B  f  2       
 
  Vector   46  Occ=0.000000D+00  E= 3.195226D+00  Symmetry=a1
-              MO Center= -2.2D-28, -6.2D-17, -6.3D-17, r^2= 2.1D+00
+              MO Center=  2.4D-17,  1.4D-19, -7.5D-17, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      3.583563  1 B  s                  3     -2.568050  1 B  s          
@@ -3031,27 +3034,27 @@ task dft
 
 
    alpha      1      2      3      4      5      6      7      8      9     10
-    beta      1      2      3      4      7      5      6      9      8     10
+    beta      1      2      4      3      8      5      6      9      7     10
  overlap   1.000  0.994  0.813  0.996  0.877  0.996  0.999  0.996  0.996  0.998
 
 
    alpha     11     12     13     14     15     16     17     18     19     20
-    beta     11     13     12     14     17     15     16     18     30     28
+    beta     11     12     13     14     17     16     15     18     30     29
  overlap   1.000  1.000  1.000  1.000  1.000  0.936  1.000  0.999  1.000  0.999
 
 
    alpha     21     22     23     24     25     26     27     28     29     30
-    beta     29     19     20     21     22     24     23     25     26     27
+    beta     28     20     19     21     22     23     24     25     26     27
  overlap   1.000  1.000  1.000  0.996  0.999  1.000  1.000  1.000  1.000  1.000
 
 
    alpha     31     32     33     34     35     36     37     38     39     40
-    beta     33     31     32     38     36     37     34     35     43     40
+    beta     33     31     32     38     37     36     34     35     39     43
  overlap   1.000  0.999  1.000  1.000  1.000  1.000  0.999  1.000  1.000  1.000
 
 
    alpha     41     42     43     44     45     46
-    beta     41     42     44     39     45     46
+    beta     42     41     44     40     45     46
  overlap   1.000  1.000  1.000  1.000  1.000  1.000
 
      --------------------------
@@ -3060,7 +3063,10 @@ task dft
       <S2> =      0.7612 (Exact =     0.7500)
 
 
- Task  times  cpu:        0.8s     wall:        0.8s
+ Parallel integral file used       3 records with       0 large values
+
+
+ Task  times  cpu:        0.6s     wall:        0.6s
 
 
                                 NWChem Input Module
@@ -3080,11 +3086,11 @@ MA usage statistics:
 					      heap	     stack
 					      ----	     -----
 	current number of blocks	         0	         0
-	maximum number of blocks	        19	        19
+	maximum number of blocks	        20	        19
 	current total bytes		         0	         0
-	maximum total bytes		     80104	  22512584
-	maximum total K-bytes		        81	     22513
-	maximum total M-bytes		         1	        23
+	maximum total bytes		   3161424	  22512552
+	maximum total K-bytes		      3162	     22513
+	maximum total M-bytes		         4	        23
 
 
                                      CITATION
@@ -3140,4 +3146,4 @@ MA usage statistics:
    K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
                                A. T. Wong, Z. Zhang.
 
- Total times  cpu:        2.4s     wall:        2.4s
+ Total times  cpu:        2.2s     wall:        2.2s
diff --git a/src/nwdft/input_dft/dft_input.F b/src/nwdft/input_dft/dft_input.F
index 8a448910f6..5299026535 100644
--- a/src/nwdft/input_dft/dft_input.F
+++ b/src/nwdft/input_dft/dft_input.F
@@ -30,7 +30,7 @@ c
       integer num_dirs          ! No. of known directives
 cc AJL/Begin/FDE
 c      parameter (num_dirs = 48)
-      parameter (num_dirs = 54)
+      parameter (num_dirs = 55)
 cc AJL/End
       character*12 dirs(num_dirs)
       character*255 test
@@ -96,7 +96,7 @@ c     xps variables
      $         'frozemb', 'frozemb_xc', 'frozemb_ts',
      $         'cgmin','nocgmin','tol2e','ri-scf','lock',
      $         'rodft','fukui','maxiter','vspec','xps','xdm',
-     $         'densmat','adft','freecdfit','end'/
+     $         'densmat','adft','freecdfit','imom','end'/
 c
 c Qin / cdft
       integer nconstr
@@ -151,7 +151,7 @@ c
      $     2700, 2800, 2900, 3000, 3100, 3200, 3300, 3400, 
      $     3500, 3520, 3530,
      $     3600, 3600, 3700, 3800, 3900, 4000, 4100, 4200, 4300,
-     $     4400, 4500, 4600, 4700, 4800, 9999) ind
+     $     4400, 4500, 4600, 4700, 4800, 4900, 9999) ind
 
       call errquit('dft_input: unimplemented directive', ind,
      &       INPUT_ERR)
@@ -274,6 +274,8 @@ c
  1000 lmaxov = .true.
       if (.not. rtdb_put(rtdb, 'dft:max_ovl', mt_log, 1, lmaxov))
      &   call errquit('dft_input: rtdb_put failed', 1000, RTDB_ERR)
+      if (.not.rtdb_put(rtdb,'dft:imom', mt_log, 1, .false.))
+     &  call errquit('dft_input: rtdb_put failed',1001, RTDB_ERR) 
 c
       goto 10
 c
@@ -1013,6 +1015,15 @@ c     Only meaningful with a CD basis available
       if (.not.rtdb_put(rtdb,'dft:freecdfit', mt_log, 1, .true.))
      &  call errquit('dft_input: rtdb_put failed',4800, RTDB_ERR)
       goto 10 
+c
+c     IMOM aka max_ovl with initial M.O.s
+c
+ 4900 continue
+      if (.not.rtdb_put(rtdb,'dft:imom', mt_log, 1, .true.))
+     &  call errquit('dft_input: rtdb_put failed',4900, RTDB_ERR) 
+      if (.not.rtdb_put(rtdb,'dft:max_ovl', mt_log, 1, .true.))
+     &  call errquit('dft_input: rtdb_put failed',4901, RTDB_ERR) 
+      goto 10
 c
  9999 continue
 c

From da05c67f605472c60ab65a60f308a833d8ea7597 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 6 Mar 2024 18:15:39 -0800
Subject: [PATCH 268/407] added flang-new-18

---
 .github/workflows/github_actions.yml | 6 ++++++
 travis/build_env.sh                  | 7 ++++---
 travis/nwchem.bashrc                 | 2 +-
 3 files changed, 11 insertions(+), 4 deletions(-)

diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
index 4268ad33be..92e453a6fa 100644
--- a/.github/workflows/github_actions.yml
+++ b/.github/workflows/github_actions.yml
@@ -388,6 +388,12 @@ jobs:
             armci_network: MPI-TS
             nwchem_modules: "tinyqmpw"
             fc: flang-new-17
+          - os: ubuntu-latest
+            experimental: true
+            mpi_impl: mpich
+            armci_network: MPI-TS
+            nwchem_modules: "tinyqmpw"
+            fc: flang-new-18
           - os: ubuntu-22.04
             experimental: true
             mpi_impl: openmpi
diff --git a/travis/build_env.sh b/travis/build_env.sh
index bc12a471d7..c984cb65f6 100755
--- a/travis/build_env.sh
+++ b/travis/build_env.sh
@@ -222,11 +222,12 @@ if [[ "$os" == "Linux" ]]; then
 	    icc -V
 
 	fi
-	if [[ "$FC" == "flang-new-17" ]]; then
+	if [[ "$FC" == 'flang-new-'* ]]; then
 	    wget https://apt.llvm.org/llvm.sh
 	    chmod +x llvm.sh
-	    $MYSUDO ./llvm.sh 17
-	    $MYSUDO apt-get install -y flang-17
+	    llvm_ver=$(echo $FC | cut -d - -f 3)
+	    $MYSUDO ./llvm.sh $llvm_ver
+	    $MYSUDO apt-get install -y flang-$llvm_ver
 	fi
 	if [[ "$FC" == "flang" ]]; then
 	    if [[ "USE_AOMP" == "Y" ]]; then
diff --git a/travis/nwchem.bashrc b/travis/nwchem.bashrc
index f12d958e18..a53d48dee4 100644
--- a/travis/nwchem.bashrc
+++ b/travis/nwchem.bashrc
@@ -39,7 +39,7 @@ if [[ "$FC" == "amdflang" ]]; then
     export LD_LIBRARY_PATH=/opt/rocm-"$rocm_version"/lib:/opt/rocm/llvm/lib:$LD_LIBRARY_PATH
      export BUILD_MPICH=1
 fi
-if [[ "$FC" == "flang-new-17" ]]; then
+if [[ "$FC" == 'flang-new-'* ]]; then
     export BUILD_MPICH=1
 fi
 

From 576fa8e80081f499e03d8a9de8557f746b16a005 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 7 Mar 2024 08:19:59 -0800
Subject: [PATCH 269/407] remove -m64

---
 src/config/makefile.h | 11 -----------
 1 file changed, 11 deletions(-)

diff --git a/src/config/makefile.h b/src/config/makefile.h
index 7a58ad1daf..8092d7106a 100644
--- a/src/config/makefile.h
+++ b/src/config/makefile.h
@@ -2113,11 +2113,6 @@ ifneq ($(TARGET),LINUX)
             CFLAGS_FORGA   = -march=rv64gc -mabi=lp64d
         endif
 
-        ifeq ($(_CC),$(findstring $(_CC),gcc clang))
-            ifneq ($(DONTHAVEM64OPT),Y)
-                COPTIONS   = -m64
-            endif
-        endif
 
         GOTCLANG= $(shell $(_CC) -dM -E - </dev/null 2> /dev/null |grep __clang__|head -1|cut -c19)
         ifeq ($(GOTCLANG),1)
@@ -2135,9 +2130,6 @@ ifneq ($(TARGET),LINUX)
         endif
 
         ifeq ($(_FC),gfortran)
-            ifneq ($(DONTHAVEM64OPT),Y)
-                FOPTIONS   = -m64
-            endif
             ifdef  USE_ASAN
                 FOPTIONS += -fsanitize=address -fsanitize-recover=address
                 LDOPTIONS += -fsanitize=address -fsanitize-recover=address
@@ -2945,9 +2937,6 @@ ifneq ($(TARGET),LINUX)
             #      CC=gcc
             ifeq ($(CC),xlc)
                 COPTIONS  +=  -q64 -qlanglvl=extended
-            else
-                #this for gcc/cc
-                COPTIONS  +=  -m64  -O
             endif
 
             ifeq ($(_FC),xlf)

From 4a2b25e6ab8bd4d28d3d344e1003e882811331a4 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 7 Mar 2024 11:30:32 -0800
Subject: [PATCH 270/407] detect python3 and python3

---
 src/python/GNUmakefile | 11 ++++++++++-
 1 file changed, 10 insertions(+), 1 deletion(-)

diff --git a/src/python/GNUmakefile b/src/python/GNUmakefile
index be7af11fe7..3a88e49052 100644
--- a/src/python/GNUmakefile
+++ b/src/python/GNUmakefile
@@ -7,7 +7,16 @@ LIBRARY = libnwpython.a
 OBJ = python_input.o task_python.o nwchem_wrap.o nw_inp_from_string.o 
 
 ifndef PYTHONVERSION
-   PYTHONVERSION=$(shell python -V| cut -d ' ' -f 2 |cut -d . -f 1-2)
+   GOTPYTHON := $(shell command -v python 2> /dev/null)
+   GOTPYTHON2 := $(shell command -v python2 2> /dev/null)
+   GOTPYTHON3 := $(shell command -v python3 2> /dev/null)
+   ifdef GOTPYTHON3
+      PYTHONVERSION=$(shell python3 -V| cut -d ' ' -f 2 |cut -d . -f 1-2)
+   else ifdef GOTPYTHON2
+      PYTHONVERSION=$(shell python2 -V| cut -d ' ' -f 2 |cut -d . -f 1-2)
+   else ifdef GOTPYTHON
+      PYTHONVERSION=$(shell python -V| cut -d ' ' -f 2 |cut -d . -f 1-2)
+   endif
 endif
 
 LIB_INCLUDES = $(shell python$(PYTHONVERSION)-config --includes| sed -e "s/\-iwithsysroot/\-I/g")

From be493e78c8a56a2ca01aaa7bba7a643bca066c2d Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Fri, 29 Mar 2024 18:02:54 -0700
Subject: [PATCH 271/407] removed EXPORT_ALL_VARIABLES

---
 src/peigs/GNUmakefile             | 1 -
 src/peigs/MakeFile                | 1 -
 src/peigs/comm/GNUmakefile        | 1 -
 src/peigs/comm/MakeFile           | 1 -
 src/peigs/ctof/GNUmakefile        | 1 -
 src/peigs/ctof/MakeFile           | 1 -
 src/peigs/doc/GNUmakefile         | 1 -
 src/peigs/example/GNUmakefile     | 1 -
 src/peigs/src/c/GNUmakefile       | 1 -
 src/peigs/src/c/MakeFile          | 1 -
 src/peigs/src/c/Makefile.nwchem   | 1 -
 src/peigs/src/c/Makefile.proto    | 1 -
 src/peigs/src/f77/GNUmakefile     | 1 -
 src/peigs/src/f77/MakeFile        | 1 -
 src/peigs/src/f77/Makefile.nwchem | 1 -
 src/peigs/src/f77/Makefile.proto  | 1 -
 16 files changed, 16 deletions(-)

diff --git a/src/peigs/GNUmakefile b/src/peigs/GNUmakefile
index ddcb8a9b5a..b7e7b60972 100644
--- a/src/peigs/GNUmakefile
+++ b/src/peigs/GNUmakefile
@@ -19,7 +19,6 @@ peigs_stamp:	include_stamp
 include_stamp:	./h/blas_lapack.h
 	touch include_stamp
 
-#.EXPORT_ALL_VARIABLES:
 
 .PHONY :        clean	cleanF	realclean
 
diff --git a/src/peigs/MakeFile b/src/peigs/MakeFile
index c15c95d275..ef626306a0 100644
--- a/src/peigs/MakeFile
+++ b/src/peigs/MakeFile
@@ -34,7 +34,6 @@ peigs_stamp:	include_stamp
 include_stamp:	./h/blas_lapack.h
 	touch include_stamp
 
-.EXPORT_ALL_VARIABLES:
 
 .PHONY :        clean	cleanF	realclean
 
diff --git a/src/peigs/comm/GNUmakefile b/src/peigs/comm/GNUmakefile
index 70eb1be2ac..38a0ef06c3 100644
--- a/src/peigs/comm/GNUmakefile
+++ b/src/peigs/comm/GNUmakefile
@@ -17,7 +17,6 @@ MXOBJ	=	mxbrod.o \
 
 all:		$(MXOBJ)
 
-#.EXPORT_ALL_VARIABLES:
 
 .PHONY :	clean
 
diff --git a/src/peigs/comm/MakeFile b/src/peigs/comm/MakeFile
index 3e1b6356db..091b635d71 100644
--- a/src/peigs/comm/MakeFile
+++ b/src/peigs/comm/MakeFile
@@ -24,7 +24,6 @@ LIBRARY = peigs.lib
 
 include ../DEFS
 
-.EXPORT_ALL_VARIABLES:
 
 .PHONY :	clean
 
diff --git a/src/peigs/ctof/GNUmakefile b/src/peigs/ctof/GNUmakefile
index b303c2f000..0b56f36881 100644
--- a/src/peigs/ctof/GNUmakefile
+++ b/src/peigs/ctof/GNUmakefile
@@ -26,7 +26,6 @@ COBJ  = bortho_f.o \
 
 all:		$(COBJ)
 
-#.EXPORT_ALL_VARIABLES:
 
 .PHONY :	clean
 
diff --git a/src/peigs/ctof/MakeFile b/src/peigs/ctof/MakeFile
index ac9e76f17d..4c660c0b3d 100644
--- a/src/peigs/ctof/MakeFile
+++ b/src/peigs/ctof/MakeFile
@@ -36,7 +36,6 @@ include ../DEFS
 
 all:		$(COBJ)
 
-.EXPORT_ALL_VARIABLES:
 
 .PHONY :	clean
 
diff --git a/src/peigs/doc/GNUmakefile b/src/peigs/doc/GNUmakefile
index 5d64cb8efe..4b2593995d 100644
--- a/src/peigs/doc/GNUmakefile
+++ b/src/peigs/doc/GNUmakefile
@@ -2,7 +2,6 @@
 
 all:	; texi2pdf peigs.texi
 
-.EXPORT_ALL_VARIABLES:
 
 .PHONY :	clean
 
diff --git a/src/peigs/example/GNUmakefile b/src/peigs/example/GNUmakefile
index c5cc8c5fde..daf6c57ed6 100644
--- a/src/peigs/example/GNUmakefile
+++ b/src/peigs/example/GNUmakefile
@@ -39,7 +39,6 @@ wilk:		gendrv.o wilk2.o tim_com.o xerbla.o
 tritest:	gendrv.o tri_test.o tim_com.o xerbla.o
 		$(peigs_LINK) $(peigs_FOPT) -o tritest gendrv.o  xerbla.o tri_test.o tim_com.o $(peigs_LIBS)
 
-#.EXPORT_ALL_VARIABLES:
 
 .PHONY :	clean
 
diff --git a/src/peigs/src/c/GNUmakefile b/src/peigs/src/c/GNUmakefile
index c79fcd185a..0ca5a90e2b 100644
--- a/src/peigs/src/c/GNUmakefile
+++ b/src/peigs/src/c/GNUmakefile
@@ -93,7 +93,6 @@ COBJ  = \
 all:		$(COBJ)
 		$(peigs_AR) $(peigs_LIB) $?
 
-#.EXPORT_ALL_VARIABLES:
 .PHONY:	clean
 clean:		
 	-rm -f *.o maxx.f F*.f
diff --git a/src/peigs/src/c/MakeFile b/src/peigs/src/c/MakeFile
index d6ec306e14..7e0f5626a7 100644
--- a/src/peigs/src/c/MakeFile
+++ b/src/peigs/src/c/MakeFile
@@ -99,7 +99,6 @@ include ../../DEFS
 all:		$(COBJ)
 		$(peigs_AR) $(NWCHEM_TOP)/lib/$(NWCHEM_TARGET)/libpeigs.a $?
 
-.EXPORT_ALL_VARIABLES:
 
 .PHONY :	clean
 
diff --git a/src/peigs/src/c/Makefile.nwchem b/src/peigs/src/c/Makefile.nwchem
index ea0b025e23..986f465849 100644
--- a/src/peigs/src/c/Makefile.nwchem
+++ b/src/peigs/src/c/Makefile.nwchem
@@ -90,7 +90,6 @@ COBJ  = clustrfix.o \
 all:		$(COBJ)
 		$(peigs_AR) $(NWCHEM_TOP)/lib/$(NWCHEM_TARGET)/libpeigs.a $?
 
-.EXPORT_ALL_VARIABLES:
 
 .PHONY :	clean
 
diff --git a/src/peigs/src/c/Makefile.proto b/src/peigs/src/c/Makefile.proto
index 3f0e451d5e..ca45baf011 100644
--- a/src/peigs/src/c/Makefile.proto
+++ b/src/peigs/src/c/Makefile.proto
@@ -87,7 +87,6 @@ COBJ  = clustrfix.o \
 all:		$(COBJ)
 		$(peigs_AR) $(NWCHEM_TOP)/lib/$(NWCHEM_TARGET)/libpeigs.a $?
 
-.EXPORT_ALL_VARIABLES:
 
 .PHONY :	clean
 
diff --git a/src/peigs/src/f77/GNUmakefile b/src/peigs/src/f77/GNUmakefile
index 9bb5d0db34..70f8803187 100644
--- a/src/peigs/src/f77/GNUmakefile
+++ b/src/peigs/src/f77/GNUmakefile
@@ -39,7 +39,6 @@ EOBJ	= xerbl2.o  menode.o pairup.o xstop.o
 
 all:		$(FOBJ) $(EOBJ)
 
-#.EXPORT_ALL_VARIABLES:
 
 .PHONY :	clean
 
diff --git a/src/peigs/src/f77/MakeFile b/src/peigs/src/f77/MakeFile
index e964ad073b..6c67d4ab74 100644
--- a/src/peigs/src/f77/MakeFile
+++ b/src/peigs/src/f77/MakeFile
@@ -36,7 +36,6 @@ include ../../DEFS
 
 all:		$(FOBJ) $(EOBJ)
 
-.EXPORT_ALL_VARIABLES:
 
 .PHONY :	clean
 
diff --git a/src/peigs/src/f77/Makefile.nwchem b/src/peigs/src/f77/Makefile.nwchem
index 50892c135b..cec8637cd0 100644
--- a/src/peigs/src/f77/Makefile.nwchem
+++ b/src/peigs/src/f77/Makefile.nwchem
@@ -36,7 +36,6 @@ EOBJ	= xerbl2.o ilaenv1.o menode.o pairup.o xstop.o
 
 all:		$(FOBJ) $(EOBJ)
 
-.EXPORT_ALL_VARIABLES:
 
 .PHONY :	clean
 
diff --git a/src/peigs/src/f77/Makefile.proto b/src/peigs/src/f77/Makefile.proto
index 7115a6fc0d..c1d36b9d5e 100644
--- a/src/peigs/src/f77/Makefile.proto
+++ b/src/peigs/src/f77/Makefile.proto
@@ -33,7 +33,6 @@ EOBJ	= xerbl2.o ilaenv1.o menode.o pairup.o xstop.o
 
 all:		$(FOBJ) $(EOBJ)
 
-.EXPORT_ALL_VARIABLES:
 
 .PHONY :	clean
 

From 22632cfa7f912c9c227d5b1bec8a58896edbda0a Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Fri, 29 Mar 2024 19:07:35 -0700
Subject: [PATCH 272/407] use immediately expanded variables

---
 src/config/makefile.h             | 245 +++++++++++++++---------------
 src/nwc_columbus/sifs/GNUmakefile |   2 +-
 2 files changed, 124 insertions(+), 123 deletions(-)

diff --git a/src/config/makefile.h b/src/config/makefile.h
index 8092d7106a..3630cac971 100644
--- a/src/config/makefile.h
+++ b/src/config/makefile.h
@@ -31,7 +31,7 @@ ifndef NWCHEM_TOP
 	#$(info     setenv NWCHEM_TOP /msrc/home/elvis/nwchem)
 	#$(info     )
 	#$(error )
-    NWCHEM_TOP= $(shell dirname $(realpath $(lastword $(MAKEFILE_LIST)))| \
+   NWCHEM_TOP := $(shell dirname $(realpath $(lastword $(MAKEFILE_LIST)))| \
     sed -e 's/\/src.*//' )
 endif
 
@@ -131,15 +131,15 @@ ifdef EXTERNAL_GA_PATH
     endif
 
     #check if f77 was enabled
-    GA_HAS_F77 = $(shell ${EXTERNAL_GA_PATH}/bin/ga-config --enable-f77 | awk '/yes/ {print "Y"}')
+      GA_HAS_F77 := $(shell ${EXTERNAL_GA_PATH}/bin/ga-config --enable-f77 | awk '/yes/ {print "Y"}')
     ifneq ($(GA_HAS_F77),Y)
         $(info NWChem requires Global Arrays built with Fortran support)
         $(error )
     endif
 
     #check peigs interface       
-    GA_HAS_PEIGS = $(shell ${EXTERNAL_GA_PATH}/bin/ga-config --use_peigs | awk '/1/ {print "Y"}')
-    GA_HAS_SCALAPACK = $(shell ${EXTERNAL_GA_PATH}/bin/ga-config --use_scalapack | awk '/1/ {print "Y"}')
+      GA_HAS_PEIGS := $(shell ${EXTERNAL_GA_PATH}/bin/ga-config --use_peigs | awk '/1/ {print "Y"}')
+      GA_HAS_SCALAPACK := $(shell ${EXTERNAL_GA_PATH}/bin/ga-config --use_scalapack | awk '/1/ {print "Y"}')
     ifneq ($(GA_HAS_PEIGS),Y)
         ifneq ($(GA_HAS_SCALAPACK),Y)
             $(info NWChem requires Global Arrays built with either Peigs or Scalapack support)
@@ -148,7 +148,7 @@ ifdef EXTERNAL_GA_PATH
     endif
 
     #check blas size
-    GA_BLAS_SIZE = $(shell ${EXTERNAL_GA_PATH}/bin/ga-config --blas_size)
+      GA_BLAS_SIZE := $(shell ${EXTERNAL_GA_PATH}/bin/ga-config --blas_size)
     ifndef BLAS_SIZE
         BLAS_SIZE=8
     endif
@@ -190,17 +190,17 @@ else
     else
 
         ifneq ("$(wildcard ${NWCHEM_TOP}/src/ga_ldflags.txt)","")
-            GA_LDFLAGS= $(shell cat $(NWCHEM_TOP)/src/ga_ldflags.txt)
+	  GA_LDFLAGS := $(shell cat $(NWCHEM_TOP)/src/ga_ldflags.txt)
         endif
 
         ifeq ($(GA_LDFLAGS),)
-            GA_LDFLAGS=  $(shell ${GA_PATH}/bin/ga-config --ldflags  )
+ 	  GA_LDFLAGS :=  $(shell ${GA_PATH}/bin/ga-config --ldflags  )
         endif
 
       #extract GA libs location from last word in GA_LDLFLAGS
         LIBPATH :=  $(word $(words ${GA_LDFLAGS}),${GA_LDFLAGS}) 
         ifdef EXTERNAL_GA_PATH
-            LIBPATH += -L$(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_lib)
+	  LIBPATH ::= -L$(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_lib)
         endif
     endif
 endif
@@ -220,17 +220,17 @@ else
         INCPATH = -I$(SRCDIR)/tools/install/include
     else
         ifneq ("$(wildcard ${NWCHEM_TOP}/src/ga_cppflags.txt)","")
-            GA_CPPFLAGS= $(shell cat $(NWCHEM_TOP)/src/ga_cppflags.txt)
+	  GA_CPPFLAGS := $(shell cat $(NWCHEM_TOP)/src/ga_cppflags.txt)
         endif
 
         ifeq ($(GA_CPPFLAGS),)
-            GA_CPPFLAGS=  $(shell ${GA_PATH}/bin/ga-config --cppflags  )
+	  GA_CPPFLAGS :=  $(shell ${GA_PATH}/bin/ga-config --cppflags  )
         endif
 
         INCPATH :=  $(word $(words ${GA_CPPFLAGS}),${GA_CPPFLAGS})
 
         ifdef EXTERNAL_GA_PATH
-            INCPATH += -I$(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include)
+	  INCPATH ::= -I$(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include)
         endif
     endif
 endif
@@ -455,9 +455,9 @@ endif
 # see https://bugzilla.redhat.com/show_bug.cgi?id=1195883  (RedHat backtracked)
 # see https://bugs.debian.org/cgi-bin/bugreport.cgi?bug=798913                                                                     
 # see https://bugs.debian.org/cgi-bin/bugreport.cgi?bug=798804 (Debian did not backtrack)                                          
-#      USE_ARUR = $(shell rm -f aru.tmp;ar -U > aru.tmp 2>&1; head -1 aru.tmp| awk ' /no operation/ {print "Y";exit};{print "N"}'; rm -f aru.tmp)
+#      USE_ARUR := $(shell rm -f aru.tmp;ar -U > aru.tmp 2>&1; head -1 aru.tmp| awk ' /no operation/ {print "Y";exit};{print "N"}'; rm -f aru.tmp)
 
-USE_ARUR = $(shell rm -f aru.tmp;ar --help  > aru.tmp 2>&1; grep U aru.tmp| awk ' /ctual timest/ {print "Y";exit};'; rm -f aru.tmp)
+USE_ARUR := $(shell rm -f aru.tmp;ar --help  > aru.tmp 2>&1; grep U aru.tmp| awk ' /ctual timest/ {print "Y";exit};'; rm -f aru.tmp)
 
 ifeq ($(USE_ARUR),Y)
     ARFLAGS = rU 
@@ -675,7 +675,7 @@ ifeq ($(TARGET),HPUX64)
 #
 # HPUX 11.0
 #
-    _CPU = $(shell uname -m  )
+    _CPU := $(shell uname -m  )
     MAKEFLAGS = -j 1 --no-print-directory
     CPP = /lib/cpp -P
     CC = cc
@@ -856,7 +856,7 @@ ifeq ($(TARGET),IBM64)
         FOPTIMIZE  += -qfloat=rsqrt:fltint
     endif
 
-    XLF8= $(shell /usr/bin/lslpp -l xlfcmp  2>&1|grep COMM|head -n 1| awk ' / [8-9]./  {print "Y"};/[ ][1][0-9]./  {print "Y"}')
+    XLF8 := $(shell /usr/bin/lslpp -l xlfcmp  2>&1|grep COMM|head -n 1| awk ' / [8-9]./  {print "Y"};/[ ][1][0-9]./  {print "Y"}')
 
     ifdef XLF8
         FVECTORIZE= -O3 -qstrict -qtune=auto -qarch=auto -qcache=auto -qalign=natural \
@@ -989,9 +989,9 @@ ifeq ($(TARGET),LAPI64)
         FOPTIMIZE  += -qfloat=rsqrt:fltint
     endif
     COPTIMIZE = -O
-    XLF8= $(shell xlf -qversion  2>&1|grep Version|head -1| awk ' / [8-9]./  {print "Y"};/[ ][1][0-9]./  {print "Y"}')
-    XLF10 = $(shell xlf -qversion  2>&1|grep Version|head -1| awk ' / 10./ {print "Y"}')
-    XLF11 = $(shell xlf -qversion  2>&1|grep Version|head -1| awk ' / 11./ {print "Y"}')
+    XLF8 := $(shell xlf -qversion  2>&1|grep Version|head -1| awk ' / [8-9]./  {print "Y"};/[ ][1][0-9]./  {print "Y"}')
+    XLF10 := $(shell xlf -qversion  2>&1|grep Version|head -1| awk ' / 10./ {print "Y"}')
+    XLF11 := $(shell xlf -qversion  2>&1|grep Version|head -1| awk ' / 11./ {print "Y"}')
 
     ifdef XLF8
         FVECTORIZE= -O3 -qstrict -qtune=auto -qarch=auto -qcache=auto -qalign=natural \
@@ -1030,7 +1030,7 @@ ifeq ($(TARGET),MACX)
     # MacOSX 
     #
 
-    _CPU = $(shell machine  )
+    _CPU := $(shell machine  )
     FC = gfortran
     INSTALL = @echo nwchem is built
     RANLIB = ranlib
@@ -1059,13 +1059,13 @@ ifeq ($(TARGET),MACX)
         FVECTORIZE += $(FOPTIMIZE) -qunroll=yes 
         FDEBUG= -O2 -qcompact 
         DEFINES  +=-DXLFLINUX -DCHKUNDFLW
-        FOPTIONS += $(INCLUDES) -WF,"$(DEFINES)" $(shell echo $(LIB_DEFINES) | sed -e "s/-D/-WF,-D/g"   | sed -e 's/\"/\\\"/g'  | sed -e "s/\'/\\\'/g")
+        FOPTIONS ::= $(INCLUDES) -WF,"$(DEFINES)" $(shell echo $(LIB_DEFINES) | sed -e "s/-D/-WF,-D/g"   | sed -e 's/\"/\\\"/g'  | sed -e "s/\'/\\\'/g")
     endif
 
     ifeq ($(FC),g77)
         #g77, only decent one form Fink http://fink.sf.net
         #gcc version 3.4 20031015 (experimental)
-        _G77V33= $(shell g77 -v  2>&1|grep spec|head -n 1|awk ' /3.3/  {print "Y"}')
+	_G77V33 := $(shell g77 -v  2>&1|grep spec|head -n 1|awk ' /3.3/  {print "Y"}')
         FDEBUG= -O1 -g
         FOPTIONS   = -fno-second-underscore -fno-globals -Wno-globals
         FOPTIMIZE  = -O3 -fno-inline-functions -funroll-loops
@@ -1098,14 +1098,14 @@ ifeq ($(TARGET),MACX)
         FDEBUG = -O0 -g
         FOPTIMIZE  = -O2 -ffast-math
         FOPTIMIZE  += -Wuninitialized -Wno-maybe-uninitialized 
-        DEFINES  += -DGFORTRAN
-        GNUMAJOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-)
+	DEFINES += -DGFORTRAN
+	GNUMAJOR :=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-)
 
         ifdef GNUMAJOR
-            GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC_MINOR | cut -c24)
-            GNU_GE_4_6 = $(shell [ $(GNUMAJOR) -gt 4 ] || [ $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 ] && echo true)
-            GNU_GE_4_8 = $(shell [ $(GNUMAJOR) -gt 4 ] || [ $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 8 ] && echo true)
-            GNU_GE_6 = $(shell [ $(GNUMAJOR) -ge 6  ] && echo true)
+	    GNUMINOR :=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC_MINOR | cut -c24)
+	    GNU_GE_4_6 := $(shell [ $(GNUMAJOR) -gt 4 ] || [ $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 ] && echo true)
+	    GNU_GE_4_8 := $(shell [ $(GNUMAJOR) -gt 4 ] || [ $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 8 ] && echo true)
+	    GNU_GE_6 := $(shell [ $(GNUMAJOR) -ge 6  ] && echo true)
         endif
 
         ifeq ($(GNU_GE_4_6),true)
@@ -1218,19 +1218,19 @@ ifeq ($(TARGET),MACX)
     ifeq ($(FC),xlf) 
         LDOPTIONS = -Wl,-multiply_defined -Wl,warning
     else
-#       _GCC4= $(shell gcc -v  2>&1|grep spec|head -n 1|awk ' / 3./  {print "N";exit}; / 2./ {print "N";exit};{print "Y"}')
-        _GCC4= $(shell $(CC) -dM -E - < /dev/null | grep __VERS | cut -c22|awk ' /3/  {print "N";exit}; /2/ {print "N";exit};{print "Y"}')
+      # _GCC4 := $(shell gcc -v  2>&1|grep spec|head -n 1|awk ' / 3./  {print "N";exit}; / 2./ {print "N";exit};{print "Y"}')
+        _GCC4 := $(shell $(CC) -dM -E - < /dev/null | grep __VERS | cut -c22|awk ' /3/  {print "N";exit}; /2/ {print "N";exit};{print "Y"}')
         ifeq ($(_GCC4),Y) 
 #           EXTRA_LIBS += 
         else
-            EXTRA_LIBS += -lm -lcc_dynamic
+	  EXTRA_LIBS += -lm -lcc_dynamic
         endif
     endif
 endif
 #
 
 
-_V104=$(shell uname -v 2>&1|awk ' /Version 7./ {print "N";exit}; /Version 8./ {print "Y";exit}')
+_V104 :=$(shell uname -v 2>&1|awk ' /Version 7./ {print "N";exit}; /Version 8./ {print "Y";exit}')
 ifeq ($(_V104),Y)
     EXTRA_LIBS +=-lSystemStubs
 endif
@@ -1268,7 +1268,7 @@ ifeq ($(TARGET),MACX64)
     DEFINES  += -DEXT_INT
     LINK.f    = $(FC) $(LDFLAGS) -Wl,-flat_namespace
     LINK.f   += -Wl,-headerpad_max_install_names
-    GOTCLANG= $(shell $(CC) -dM -E - </dev/null 2> /dev/null |grep __clang__|head -1|cut -c19)
+    GOTCLANG := $(shell $(CC) -dM -E - </dev/null 2> /dev/null |grep __clang__|head -1|cut -c19)
     ifeq ($(GOTCLANG),1)
         COPTIONS   += -fPIC
     endif
@@ -1279,7 +1279,7 @@ ifeq ($(TARGET),MACX64)
     endif
     FLANG_NEW=false		  
     ifeq ($(USE_FLANG),1)
-        FLANG_NEW = $(shell [ $(shell $(FC) --help |head -1| cut -d " " -f 2 )  == flang ] && echo true || echo false)
+	FLANG_NEW := $(shell [ $(shell $(FC) --help |head -1| cut -d " " -f 2 )  == flang ] && echo true || echo false)
     endif
 
     ifeq ($(_FC),gfortran)
@@ -1324,14 +1324,14 @@ ifeq ($(TARGET),MACX64)
             FVECTORIZE+= -mtune=native
         endif
 
-        GNUMAJOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-)
+	GNUMAJOR :=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-)
 
         ifneq ($(strip $(GNUMAJOR)),)
-            GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC_MINOR | cut -c24)
-            GNU_GE_4_6 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 \) ] && echo true)
-            GNU_GE_4_8 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 8 \) ] && echo true)
-            GNU_GE_6 = $(shell [ $(GNUMAJOR) -ge 6  ] && echo true)
-            GNU_GE_8 = $(shell [ $(GNUMAJOR) -ge 8  ] && echo true)
+	    GNUMINOR :=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC_MINOR | cut -c24)
+	    GNU_GE_4_6 := $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 \) ] && echo true)
+	    GNU_GE_4_8 := $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 8 \) ] && echo true)
+	    GNU_GE_6 := $(shell [ $(GNUMAJOR) -ge 6  ] && echo true)
+	    GNU_GE_8 := $(shell [ $(GNUMAJOR) -ge 8  ] && echo true)
 
             ifeq ($(GNU_GE_4_6),true)
                 DEFINES  += -DGCC46
@@ -1392,11 +1392,11 @@ ifeq ($(TARGET),MACX64)
 
 
     ifeq ($(FC),ifort)
-        _IFCV11= $(shell ifort -logo  2>&1|grep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 11) {print "Y";exit}}')
-        _IFCV12= $(shell ifort -logo  2>&1|grep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 12) {print "Y";exit}}')
-        _IFCV14= $(shell ifort -logo  2>&1|grep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 14) {print "Y";exit}}')
-        _IFCV15ORNEWER=$(shell ifort -logo  2>&1|grep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 15) {print "Y";exit}}')
-        _IFCV17=$(shell ifort -logo  2>&1|grep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 17) {print "Y";exit}}')
+	_IFCV11 := $(shell ifort -logo  2>&1|grep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 11) {print "Y";exit}}')
+	_IFCV12 := $(shell ifort -logo  2>&1|grep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 12) {print "Y";exit}}')
+	_IFCV14 := $(shell ifort -logo  2>&1|grep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 14) {print "Y";exit}}')
+	_IFCV15ORNEWER :=$(shell ifort -logo  2>&1|grep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 15) {print "Y";exit}}')
+	_IFCV17 :=$(shell ifort -logo  2>&1|grep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 17) {print "Y";exit}}')
         DEFINES  += -DIFCV8 -DIFCLINUX
 
         ifdef USE_I4FLAGS
@@ -1520,10 +1520,10 @@ ifeq ($(TARGET),$(findstring $(TARGET),LINUX CYGNUS CYGWIN))
         endif
     endif
 
-    LINUXCPU = $(shell uname -m |\
+    LINUXCPU := $(shell uname -m |			\
                awk ' /sparc/ { print "sparc" }; /i*86/ { print "x86" };  /ppc*/ { print "ppc"};  /arm*/ { print "arm"}; /mips*/ { print "mips"} ' )
 
-    GOTMINGW32= $(shell $(CC) -dM -E - </dev/null 2> /dev/null |grep MINGW32|cut -c21)
+    GOTMINGW32 := $(shell $(CC) -dM -E - </dev/null 2> /dev/null |grep MINGW32|cut -c21)
     ifeq ($(GOTMINGW32),1)
         ifdef USE_OPENMP 
             errorompming:
@@ -1552,14 +1552,14 @@ ifeq ($(TARGET),$(findstring $(TARGET),LINUX CYGNUS CYGWIN))
         endif
 
         DEFINES  += -DGFORTRAN
-        GNUMAJOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-)
+	GNUMAJOR := $(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-)
 
         ifdef GNUMAJOR
-            GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __VERS | cut -c24)
-            GNU_GE_4_6 = $(shell [ $(GNUMAJOR) -gt 4 ] || [ $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 ] && echo true)
-            GNU_GE_4_8 = $(shell [ $(GNUMAJOR) -gt 4 ] || [ $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 8 ] && echo true)
-            GNU_GE_6 = $(shell [ $(GNUMAJOR) -ge 6  ] && echo true)
-            GNU_GE_8 = $(shell [ $(GNUMAJOR) -ge 8  ] && echo true)
+	    GNUMINOR := $(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __VERS | cut -c24)
+	    GNU_GE_4_6 := $(shell [ $(GNUMAJOR) -gt 4 ] || [ $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 ] && echo true)
+	    GNU_GE_4_8 := $(shell [ $(GNUMAJOR) -gt 4 ] || [ $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 8 ] && echo true)
+	    GNU_GE_6 := $(shell [ $(GNUMAJOR) -ge 6  ] && echo true)
+	    GNU_GE_8 := $(shell [ $(GNUMAJOR) -ge 8  ] && echo true)
 
             ifeq ($(GNU_GE_4_6),true)
                 ifdef  USE_FPE
@@ -1601,10 +1601,10 @@ ifeq ($(TARGET),$(findstring $(TARGET),LINUX CYGNUS CYGWIN))
             DEFINES += -DCYGWIN -DCYGNUS
         endif
   
-        _CPU = $(shell uname -m  )
+	_CPU := $(shell uname -m  )
 
         ifeq ($(FC),g77)
-            _G77V33= $(shell g77 -v  2>&1|grep spec|head -n 1|awk ' /3.3/  {print "Y"}')
+	    _G77V33 := $(shell g77 -v  2>&1|grep spec|head -n 1|awk ' /3.3/  {print "Y"}')
             FOPTIONS   += -fno-second-underscore   
             FOPTIONS   += -fno-f90  -ffixed-line-length-72 -ffixed-form
             FOPTIMIZE  +=  -O2  -malign-double -finline-functions 
@@ -1630,7 +1630,7 @@ ifeq ($(TARGET),$(findstring $(TARGET),LINUX CYGNUS CYGWIN))
             _CPU=i786
         else
             ifeq ($(_CPU),i686)
-                _GOTSSE2= $(shell cat /proc/cpuinfo | grep sse2 | tail -n 1 | awk ' /sse2/  {print "Y"}')
+	        _GOTSSE2 := $(shell cat /proc/cpuinfo | grep sse2 | tail -n 1 | awk ' /sse2/  {print "Y"}')
                 ifeq ($(_GOTSSE2),Y) 
                     _CPU=i786
                 endif
@@ -1711,7 +1711,7 @@ ifeq ($(TARGET),$(findstring $(TARGET),LINUX CYGNUS CYGWIN))
             ifdef  USE_DEBUG
                 FOPTIONS += -g
             endif
-            _IFCV7= $(shell ifort -v  2>&1|grep "Version "|head -n 1|awk '/7./ {print "Y"; exit}')
+	    _IFCV7 := $(shell ifort -v  2>&1|grep "Version "|head -n 1|awk '/7./ {print "Y"; exit}')
             ifneq ($(_IFCV7),Y)
                 DEFINES+= -DIFCV8
                 ifeq ($(FC),ifc)
@@ -1898,15 +1898,15 @@ endif
 ifneq ($(TARGET),LINUX)
     ifeq ($(TARGET),$(findstring $(TARGET),LINUX64 CYGWIN64 CATAMOUNT))
 
-        GOTMINGW64=$(shell $(CC) -dM -E - </dev/null 2> /dev/null |grep MINGW64|cut -c21)
-        GOTFREEBSD= $(shell uname -o 2>&1|awk ' /FreeBSD/ {print "1";exit}')
+	GOTMINGW64 := $(shell $(CC) -dM -E - </dev/null 2> /dev/null |grep MINGW64|cut -c21)
+	GOTFREEBSD := $(shell uname -o 2>&1|awk ' /FreeBSD/ {print "1";exit}')
         ifeq ($(GOTMINGW64),1)
             _CPU = x86_64
         else
             ifeq ($(GOTFREEBSD),1)
-                _CPU = $(shell uname -p  )
+	        _CPU := $(shell uname -p  )
             else
-                _CPU = $(shell uname -m  )
+	        _CPU := $(shell uname -m  )
             endif
         endif
 
@@ -2040,7 +2040,7 @@ ifneq ($(TARGET),LINUX)
         endif
         FLANG_NEW=false
         ifeq ($(USE_FLANG),1)
-		FLANG_NEW = $(shell [ $(shell $(FC) --help |head -1| cut -d " " -f 2 )  == flang ] && echo true || echo false)
+		FLANG_NEW := $(shell [ $(shell $(FC) --help |head -1| cut -d " " -f 2 )  == flang ] && echo true || echo false)
 	endif
 
 #@info 
@@ -2114,13 +2114,13 @@ ifneq ($(TARGET),LINUX)
         endif
 
 
-        GOTCLANG= $(shell $(_CC) -dM -E - </dev/null 2> /dev/null |grep __clang__|head -1|cut -c19)
+	GOTCLANG := $(shell $(_CC) -dM -E - </dev/null 2> /dev/null |grep __clang__|head -1|cut -c19)
         ifeq ($(GOTCLANG),1)
             COPTIONS   += -fPIC
 	    COPTIONS   += -Wno-deprecated-non-prototype
         endif
 
-        GOTFREEBSD= $(shell uname -o 2>&1|awk ' /FreeBSD/ {print "1";exit}')
+	GOTFREEBSD := $(shell uname -o 2>&1|awk ' /FreeBSD/ {print "1";exit}')
         ifeq ($(GOTFREEBSD),1)
             DEFINES  +=-DMPICH_NO_ATTR_TYPE_TAGS
 	    DEFINES  += -DNOIO -DEAFHACK
@@ -2180,15 +2180,15 @@ ifneq ($(TARGET),LINUX)
                     FFLAGS_FORGA = -mcmodel=medium
 		endif
             else
-                GNUMAJOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-)
+	        GNUMAJOR := $(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-)
                 ifdef GNUMAJOR
-                    GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC_MINOR | cut -c24)
-                    GNU_GE_4_6 = $(shell [ $(GNUMAJOR) -gt 4 ] || [ $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 ] && echo true)
-                    GNU_GE_4_8 = $(shell [ $(GNUMAJOR) -gt 4 ] || [ $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 8 ] && echo true)
+		    GNUMINOR := $(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC_MINOR | cut -c24)
+		    GNU_GE_4_6 := $(shell [ $(GNUMAJOR) -gt 4 ] || [ $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 ] && echo true)
+		    GNU_GE_4_8 := $(shell [ $(GNUMAJOR) -gt 4 ] || [ $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 8 ] && echo true)
                 endif
-                GNU_GE_6 = $(shell [ $(GNUMAJOR) -ge 6  ] && echo true)
-                GNU_GE_8 = $(shell [ $(GNUMAJOR) -ge 8  ] && echo true)
-                GNU_GE_10 = $(shell [ $(GNUMAJOR) -ge 10  ] && echo true)
+		GNU_GE_6 := $(shell [ $(GNUMAJOR) -ge 6  ] && echo true)
+		GNU_GE_8 := $(shell [ $(GNUMAJOR) -ge 8  ] && echo true)
+		GNU_GE_10 := $(shell [ $(GNUMAJOR) -ge 10  ] && echo true)
             endif
 
             ifeq ($(GNU_GE_4_6),true)
@@ -2271,9 +2271,9 @@ ifneq ($(TARGET),LINUX)
             endif
 
             ifeq ($(FC),ifort)
-                _IFCV9= $(shell ifort -v  2>&1|grep "Version "|head -n 1|awk '/9./ {print "Y"}; /10./ {print "Y"; exit}')
-                _IFCV81= $(shell ifort -v  2>&1|grep "Version "|head -n 1|awk ' /8.1/  {print "Y";exit}; /9./ {print "Y"; exit}; /10./ {print "Y"; exit}')
-                _IFCV8= $(shell ifort -v  2>&1|grep "Version "|head -n 1|awk ' /8./  {print "Y";exit}; /9./ {print "Y"; exit}; /10./ {print "Y"; exit}')
+		_IFCV9 := $(shell ifort -v  2>&1|grep "Version "|head -n 1|awk '/9./ {print "Y"}; /10./ {print "Y"; exit}')
+                _IFCV81 := $(shell ifort -v  2>&1|grep "Version "|head -n 1|awk ' /8.1/  {print "Y";exit}; /9./ {print "Y"; exit}; /10./ {print "Y"; exit}')
+                _IFCV8 := $(shell ifort -v  2>&1|grep "Version "|head -n 1|awk ' /8./  {print "Y";exit}; /9./ {print "Y"; exit}; /10./ {print "Y"; exit}')
 
                 ifeq ($(_IFCV8),Y)
                     DEFINES+= -DIFCV8
@@ -2282,7 +2282,7 @@ ifneq ($(TARGET),LINUX)
                 ifeq ($(_IFCV81),Y)
                     DEFINES+= -DIFCV81
                 endif
-                ITANIUMNO = $(shell   cat /proc/cpuinfo | grep family | head -n 1  2>&1 | awk ' /Itanium 2/ { print "-tpp2"; exit };/Itanium/ { print "-tpp1"}')
+                ITANIUMNO := $(shell   cat /proc/cpuinfo | grep family | head -n 1  2>&1 | awk ' /Itanium 2/ { print "-tpp2"; exit };/Itanium/ { print "-tpp1"}')
                 FOPTIONS   += -auto -w -ftz $(ITANIUMNO)
                 ifdef  USE_GPROF
                     FOPTIONS += -qp
@@ -2356,20 +2356,20 @@ ifneq ($(TARGET),LINUX)
             # support for traditional Intel(R) Fortran compiler
             ifeq ($(_FC),ifort)
                 ifeq ($(shell $(CNFDIR)/check_env.sh $(USE_HWOPT)),1)
-                    _GOTSSE3= $(shell cat /proc/cpuinfo | grep sse3 | tail -n 1 | awk ' /sse3/  {print "Y"}')
-                    _GOTSSE42= $(shell cat /proc/cpuinfo | grep sse4_2 | tail -n 1 | awk ' /sse4_2/  {print "Y"}')
-                    _GOTAVX= $(shell cat /proc/cpuinfo | grep avx | tail -n 1 | awk ' /avx/  {print "Y"}')
-                    _GOTAVX2= $(shell cat /proc/cpuinfo | grep fma | tail -n 1 | awk ' /fma/  {print "Y"}')
-                    _GOTAVX512F= $(shell cat /proc/cpuinfo | grep avx512f | tail -n 1 | awk ' /avx512f/  {print "Y"}')
+		    _GOTSSE3 := $(shell cat /proc/cpuinfo | grep sse3 | tail -n 1 | awk ' /sse3/  {print "Y"}')
+		    _GOTSSE42 := $(shell cat /proc/cpuinfo | grep sse4_2 | tail -n 1 | awk ' /sse4_2/  {print "Y"}')
+		    _GOTAVX := $(shell cat /proc/cpuinfo | grep avx | tail -n 1 | awk ' /avx/  {print "Y"}')
+		    _GOTAVX2 := $(shell cat /proc/cpuinfo | grep fma | tail -n 1 | awk ' /fma/  {print "Y"}')
+		    _GOTAVX512F := $(shell cat /proc/cpuinfo | grep avx512f | tail -n 1 | awk ' /avx512f/  {print "Y"}')
                 endif
-                _IFCE = $(shell ifort -V  2>&1 |head -1 |awk ' /64/ {print "Y";exit};')
-                _IFCV7= $(shell ifort -v  2>&1|grep "Version "|head -n 1|awk ' /7./  {print "Y";exit}')
-                _IFCV11= $(shell ifort -logo  2>&1|grep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 11) {print "Y";exit}}')
-                _IFCV12= $(shell ifort -logo  2>&1|grep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 12) {print "Y";exit}}')
-                _IFCV14= $(shell ifort -logo  2>&1|grep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 14) {print "Y";exit}}')
-                _IFCV15ORNEWER=$(shell ifort -logo  2>&1|grep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 15) {print "Y";exit}}')
-                _IFCV17=$(shell ifort -logo  2>&1|grep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 17) {print "Y";exit}}')
-                _IFCV18=$(shell ifort -logo  2>&1|grep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 18) {print "Y";exit}}')
+		_IFCE := $(shell ifort -V  2>&1 |head -1 |awk ' /64/ {print "Y";exit};')
+		_IFCV7 := $(shell ifort -v  2>&1|grep "Version "|head -n 1|awk ' /7./  {print "Y";exit}')
+		_IFCV11 := $(shell ifort -logo  2>&1|grep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 11) {print "Y";exit}}')
+		_IFCV12 := $(shell ifort -logo  2>&1|grep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 12) {print "Y";exit}}')
+		_IFCV14 := $(shell ifort -logo  2>&1|grep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 14) {print "Y";exit}}')
+		_IFCV15ORNEWER := $(shell ifort -logo  2>&1|grep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 15) {print "Y";exit}}')
+	       _IFCV17 := $(shell ifort -logo  2>&1|grep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 17) {print "Y";exit}}')
+	       _IFCV18 := $(shell ifort -logo  2>&1|grep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 18) {print "Y";exit}}')
 
 #               Intel EM64T is required
                 ifneq ($(_IFCE),Y)
@@ -2404,7 +2404,7 @@ ifneq ($(TARGET),LINUX)
 #               CPP=fpp -P
 #
                 ifeq ($(_IFCV15ORNEWER), Y)
-		  IFORTVER=$(shell ifort -v 2>&1|cut -d " " -f 3)
+		 IFORTVER := $(shell ifort -v 2>&1|cut -d " " -f 3)
 #                ifeq ($(IFORTVER),2021.7.0)
 #                   $(info     )
 #                   $(info     ifort 2021.7.0 not validated)
@@ -2571,7 +2571,7 @@ ifneq ($(TARGET),LINUX)
             endif
 
             ifeq ($(_CC),icc)
-                ICCV15ORNEWER=$(shell icc -V  2>&1|grep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 15) {print "Y";exit}}')
+		ICCV15ORNEWER := $(shell icc -V  2>&1|grep "Version "|head -n 1 | sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 15) {print "Y";exit}}')
                 ifdef USE_KNL
                     COPTIONS   +=   -xMIC-AVX512 -ftz
                     DEFINES+= -DINTEL_64ALIGN
@@ -3031,7 +3031,7 @@ ifneq ($(TARGET),LINUX)
 	        FOPTIONS += -traceback
 		FOPTIONS += -Ktrap=inv,divz,ovf
 	    endif
-            PGF90VER=$(shell $(FC) -V| head -2|tail -1 |cut -d ' ' -f 2)
+	    PGF90VER := $(shell $(FC) -V| head -2|tail -1 |cut -d ' ' -f 2)
             ifeq ($(PGF90VER),22.5-0)
                 $(info     )
                 $(info     nvfortran 22.5 not validated)
@@ -3110,7 +3110,7 @@ ifeq ($(TARGET),$(findstring $(TARGET),BGL BGP BGQ))
         FOPTIONS = -qEXTNAME -qxlf77=leadzero -NQ40000 -NT80000 -NS2048 -qmaxmem=8192 -qsuppress=1500-030
         FOPTIONS += -O3 -qstrict -qthreaded -qnosave -qalign=4k
         FOPTIMIZE += -O3 -qarch=450d -qtune=450 -qcache=auto -qunroll=auto -qfloat=rsqrt:fltint
-        XLF11 = $(shell bgxlf -qversion  2>&1|grep Version|head -1| awk ' / 11./ {print "Y"}')
+	XLF11 := $(shell bgxlf -qversion  2>&1|grep Version|head -1| awk ' / 11./ {print "Y"}')
     endif
 
 #for BGQ
@@ -3165,8 +3165,8 @@ ifeq ($(TARGET),$(findstring $(TARGET),BGL BGP BGQ))
             _FC = xlf
             CC         = mpixlc_r
             DEFINES   += -DXLFLINUX
-            XLF11      = $(shell bgxlf -qversion  2>&1|grep Version|head -1| awk ' / 11./ {print "Y"}')
-            XLF14      = $(shell bgxlf -qversion  2>&1|grep Version|head -1| awk ' / 14./ {print "Y"}')
+	    XLF11     := $(shell bgxlf -qversion  2>&1|grep Version|head -1| awk ' / 11./ {print "Y"}')
+	    XLF14     := $(shell bgxlf -qversion  2>&1|grep Version|head -1| awk ' / 14./ {print "Y"}')
 
             # EXT_INT means 64-bit integers are used
             DEFINES   += -DEXT_INT 
@@ -3244,12 +3244,12 @@ ifeq ($(BUILDING_PYTHON),python)
         GOTPYTHON2 := $(shell command -v python2 2> /dev/null)
         GOTPYTHON  := $(shell command -v python 2> /dev/null)
         ifdef GOTPYTHON3
-            PYTHONVERSION=$(shell python3 -c 'import sys; print("{}.{}".format(sys.version_info.major, sys.version_info.minor))')
+	    PYTHONVERSION := $(shell python3 -c 'import sys; print("{}.{}".format(sys.version_info.major, sys.version_info.minor))')
         else ifdef GOTPYTHON2
-            PYTHONVERSION=$(shell python2 -c 'import sys; print("{}.{}".format(sys.version_info.major, sys.version_info.minor))')
+	    PYTHONVERSION := $(shell python2 -c 'import sys; print("{}.{}".format(sys.version_info.major, sys.version_info.minor))')
         else ifdef GOTPYTHON
             #last try at python2
-            PYTHONVERSION=$(shell python -c 'import sys; print("{}.{}".format(sys.version_info.major, sys.version_info.minor))')
+	    PYTHONVERSION := $(shell python -c 'import sys; print("{}.{}".format(sys.version_info.major, sys.version_info.minor))')
         else
             errorpython3:
 	        $(info )
@@ -3288,14 +3288,14 @@ ifeq ($(BUILDING_PYTHON),python)
     PYMINOR:=$(word 2, $(subst ., ,$(PYTHONVERSION)))
     PYGE38:=$(shell [ $(PYMAJOR) -ge 3 -a $(PYMINOR) -ge 8 ] && echo true)
     ifeq ($(PYGE38),true)
-        PYCFG= python$(PYTHONVERSION)-config --ldflags --embed
+	PYCFG := python$(PYTHONVERSION)-config --ldflags --embed
         ifeq ($(shell uname -s),Darwin)
-            PYCFG += | sed -e "s/-lintl //"
+	    PYCFG ::= | sed -e "s/-lintl //"
         endif
     else
         PYCFG = python$(PYTHONVERSION)-config --ldflags
     endif
-    EXTRA_LIBS += -lnwcutil $(shell $(PYCFG))
+	EXTRA_LIBS ::= -lnwcutil $(shell $(PYCFG))
 else
     ifndef PYTHONLIBTYPE
         PYTHONLIBTYPE=a
@@ -3353,15 +3353,15 @@ ifdef USE_FDIST
     DEFINES += -DFDIST
 endif
 
-#_USE_SCALAPACK = $(shell cat ${NWCHEM_TOP}/src/tools/build/config.h | awk ' /HAVE_SCALAPACK 1/ {print "Y"}')
+#_USE_SCALAPACK := $(shell cat ${NWCHEM_TOP}/src/tools/build/config.h | awk ' /HAVE_SCALAPACK 1/ {print "Y"}')
 #case guard against case when tools have not been compiled yet
 ifeq ("$(wildcard ${GA_PATH}/bin/ga-config)","")
 else
     ifneq ("$(wildcard ${NWCHEM_TOP}/src/ga_use_scalapack.txt)","")
-        _USE_SCALAPACK= $(shell cat $(NWCHEM_TOP)/src/ga_use_scalapack.txt)
+        _USE_SCALAPACK := $(shell cat $(NWCHEM_TOP)/src/ga_use_scalapack.txt)
     endif
     ifeq ($(_USE_SCALAPACK),)
-        _USE_SCALAPACK = $(shell ${GA_PATH}/bin/ga-config  --use_scalapack| awk ' /1/ {print "Y"}')
+        _USE_SCALAPACK := $(shell ${GA_PATH}/bin/ga-config  --use_scalapack| awk ' /1/ {print "Y"}')
     endif
 endif
 
@@ -3534,8 +3534,8 @@ ifdef BUILD_PLUMED
     LD_LIBRARY_PATH := $(NWCHEM_TOP)/src/libext/lib:$(LD_LIBRARY_PATH)
     DEFINES += -DUSE_PLUMED
     PLUMED_HOME=$(NWCHEM_TOP)/src/libext
-    PLUMED_DYNAMIC_LIBS=$(shell test -x $(NWCHEM_TOP)/src/libext/bin/plumed && $(NWCHEM_TOP)/src/libext/bin/plumed info --configuration|grep DYNAMIC_LIBS| cut -c 14-)
-    PLUMED_HASMPI = $(shell test -x $(NWCHEM_TOP)/src/libext/bin/plumed && $(NWCHEM_TOP)/src/libext/bin/plumed info --configuration|grep program_can_run_mpi|cut -c 21-21)
+    PLUMED_DYNAMIC_LIBS := $(shell test -x $(NWCHEM_TOP)/src/libext/bin/plumed && $(NWCHEM_TOP)/src/libext/bin/plumed info --configuration|grep DYNAMIC_LIBS| cut -c 14-)
+    PLUMED_HASMPI := $(shell test -x $(NWCHEM_TOP)/src/libext/bin/plumed && $(NWCHEM_TOP)/src/libext/bin/plumed info --configuration|grep program_can_run_mpi|cut -c 21-21)
 endif
 ifdef USE_PLUMED
     DEFINES += -DUSE_PLUMED
@@ -3548,10 +3548,10 @@ ifdef USE_PLUMED
 	    $(info  Please add to your PATH the directory where the plumed command is found )
 	    $(info )
     endif
-    PLUMED_HOME = $(shell plumed info --configuration|grep prefix=|head -1|cut -c 8-)
-    PLUMED_DYNAMIC_LIBS = $(shell plumed info --configuration|grep DYNAMIC_LIBS| cut -c 14-)
-    PLUMED_HASMPI = $(plumed info --configuration|grep program_can_run_mpi|cut -c 21-21)
-    #PLUMED_LOAD= /home/edo/tahoma/apps/plumed262.intel20u2/lib/libplumed.a -ldl  -lstdc++ -lfftw3 -lz -ldl -llapack -lblas   -rdynamic -Wl,-Bsymbolic -fopenmp 
+    PLUMED_HOME := $(shell plumed info --configuration|grep prefix=|head -1|cut -c 8-)
+    PLUMED_DYNAMIC_LIBS := $(shell plumed info --configuration|grep DYNAMIC_LIBS| cut -c 14-)
+    PLUMED_HASMPI := $(plumed info --configuration|grep program_can_run_mpi|cut -c 21-21)
+    #PLUMED_LOAD := /home/edo/tahoma/apps/plumed262.intel20u2/lib/libplumed.a -ldl  -lstdc++ -lfftw3 -lz -ldl -llapack -lblas   -rdynamic -Wl,-Bsymbolic -fopenmp 
     ifndef PLUMED_DYNAMIC_LIBS
         errorplumed:
 	    $(info )
@@ -3576,7 +3576,7 @@ ifeq ("$(wildcard $(NWCHEM_TOP)/src/config/NWCHEM_CONFIG)","")
         MODULES_HAS_XTB=Y
     endif
 else
-    MODULES_HAS_XTB = $(shell head -2 $(NWCHEM_TOP)/src/config/NWCHEM_CONFIG| awk '/xtb/ {print "Y"}')
+     MODULES_HAS_XTB := $(shell head -2 $(NWCHEM_TOP)/src/config/NWCHEM_CONFIG| awk '/xtb/ {print "Y"}')
 endif
 
 ifeq ($(MODULES_HAS_XTB),Y)
@@ -3637,7 +3637,7 @@ ifndef HIP
 endif
 
 ifdef TCE_HIP
-    DEFINES += -DTCE_HIP $(shell hipconfig --cpp_config)
+    DEFINES ::= -DTCE_HIP $(shell hipconfig --cpp_config)
     CORE_LIBS += $(HIP_LIBS)
     EXTRA_LIBS += -lstdc++
 endif
@@ -3833,11 +3833,11 @@ ifdef USE_MPI
         NWMPI_INCLUDE = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH) $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include)
         NWMPI_LIB     = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH)  $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_lib)
         NWLIBMPI      = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH) $(NWCHEM_TOP)/src/tools/guess-mpidefs --libmpi)
-        NWLIBMPI	+= $(shell pkg-config --libs-only-L hwloc 2> /dev/null)
+	NWLIBMPI      ::= $(shell pkg-config --libs-only-L hwloc 2> /dev/null)
         ifeq ($(NWCHEM_TARGET),MACX64)
-           GOT_BREW = $(shell command -v brew 2> /dev/null)
+           GOT_BREW := $(shell command -v brew 2> /dev/null)
            ifdef GOT_BREW
-              NWLIBMPI	+= -L$(shell brew --prefix)/lib
+	       NWLIBMPI	::= -L$(shell brew --prefix)/lib
            endif
 	endif
     else ifdef FORCE_MPI_ENV
@@ -3883,7 +3883,7 @@ ifdef USE_MPI
 	    endif
 	endif
         # check if mpif90 is present
-	MPIF90YN=$(shell $(NWCHEM_TOP)/src/tools/check_mpi_inc.sh)
+	MPIF90YN := $(shell $(NWCHEM_TOP)/src/tools/check_mpi_inc.sh)
         ifeq ($(MPIF90YN),mpif90notfound)
             errormpif90:
                 $(info )
@@ -3892,21 +3892,22 @@ ifdef USE_MPI
                 $(info )
                 $(error )
         endif
-        NWMPI_INCLUDE = $(shell $(NWCHEM_TOP)/src/tools/check_mpi_inc.sh)
-        NWMPI_LIB     = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_lib)
-        NWLIBMPI      = $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --libmpi)
+#we migh need equal here	  
+	NWMPI_INCLUDE := $(shell $(NWCHEM_TOP)/src/tools/check_mpi_inc.sh)
+	NWMPI_LIB     := $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_lib)
+	NWLIBMPI      := $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --libmpi)
     endif
 
     ifdef NWMPI_INCLUDE
-      LIB_INCLUDES += $(patsubst -I-I%,-I%,-I$(NWMPI_INCLUDE))
+	LIB_INCLUDES += $(patsubst -I-I%,-I%,-I$(NWMPI_INCLUDE))
     endif
     ifdef NWMPI_LIB 
-        CORE_LIBS += $(patsubst -L-L%,-L%,-L$(NWMPI_LIB))
+	CORE_LIBS ::= $(patsubst -L-L%,-L%,-L$(NWMPI_LIB))
     endif 
     ifdef OLD_GA
-        CORE_LIBS += -ltcgmsg-mpi $(NWLIBMPI) 
+	CORE_LIBS ::= -ltcgmsg-mpi $(NWLIBMPI) 
     else
-        CORE_LIBS += $(NWLIBMPI) 
+        CORE_LIBS ::= $(NWLIBMPI) 
     endif
 else 
    ifneq ($(MAKECMDGOALS),$(findstring $(MAKECMDGOALS), clean realclean distclean dependencies include_stamp deps_stamp directories $(BINDIR)/depend.x))
@@ -4008,7 +4009,7 @@ ifndef FLINT
 
     ifdef TCE_CUDA
         ifdef USE_TTLG
-            CUDA_VERS_GE8=$(shell nvcc --version|grep rel|  awk '/release 9/ {print "Y";exit}; /release 8/ {print "Y";exit};{print "N"}')
+	    CUDA_VERS_GE8 := $(shell nvcc --version|grep rel|  awk '/release 9/ {print "Y";exit}; /release 8/ {print "Y";exit};{print "N"}')
             ifeq ($(CUDA_VERS_GE8),N)
                 CUDA_FLAGS = -O3 -Xcompiler -std=c++11 -DNOHTIME -Xptxas --warn-on-spills $(CUDA_ARCH) 
             else
diff --git a/src/nwc_columbus/sifs/GNUmakefile b/src/nwc_columbus/sifs/GNUmakefile
index 2ba5bb7d65..1fb499db08 100644
--- a/src/nwc_columbus/sifs/GNUmakefile
+++ b/src/nwc_columbus/sifs/GNUmakefile
@@ -35,7 +35,7 @@ colib8a.f colib9.f izero.F:
 	./build_colib.sh
 
 MAKEFLAGS = -j 1 --no-print-directory
-ALLF = $(filter-out ./sifs_stubs.F, $(shell find . -name '*.F'))
+ALLF := $(filter-out ./sifs_stubs.F, $(shell find . -name '*.F'))
 
 
 #bummer.F:

From 3b271f1f024c397337a06841492f21d668393475 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Fri, 29 Mar 2024 19:28:46 -0700
Subject: [PATCH 273/407] tweak use of immediately expanded variables

---
 src/config/makefile.h         | 24 ++++++++++++------------
 src/nwdft/scf_dft/GNUmakefile |  5 ++---
 src/nwdft/xc/GNUmakefile      |  2 +-
 src/tce/GNUmakefile           |  2 +-
 src/tools/GNUmakefile         | 16 ++++++++--------
 src/util/GNUmakefile          | 10 +++++-----
 6 files changed, 29 insertions(+), 30 deletions(-)

diff --git a/src/config/makefile.h b/src/config/makefile.h
index 3630cac971..d8ee4e8e68 100644
--- a/src/config/makefile.h
+++ b/src/config/makefile.h
@@ -3288,14 +3288,14 @@ ifeq ($(BUILDING_PYTHON),python)
     PYMINOR:=$(word 2, $(subst ., ,$(PYTHONVERSION)))
     PYGE38:=$(shell [ $(PYMAJOR) -ge 3 -a $(PYMINOR) -ge 8 ] && echo true)
     ifeq ($(PYGE38),true)
-	PYCFG := python$(PYTHONVERSION)-config --ldflags --embed
+	PYCFG := $(shell python$(PYTHONVERSION)-config --ldflags --embed)
         ifeq ($(shell uname -s),Darwin)
-	    PYCFG ::= | sed -e "s/-lintl //"
+	  PYCFG := $(shell echo $(PYCFG) | sed -e "s/-lintl //")
         endif
     else
-        PYCFG = python$(PYTHONVERSION)-config --ldflags
+        PYCFG := $(shell python$(PYTHONVERSION)-config --ldflags)
     endif
-	EXTRA_LIBS ::= -lnwcutil $(shell $(PYCFG))
+	EXTRA_LIBS += -lnwcutil $(PYCFG)
 else
     ifndef PYTHONLIBTYPE
         PYTHONLIBTYPE=a
@@ -3534,8 +3534,8 @@ ifdef BUILD_PLUMED
     LD_LIBRARY_PATH := $(NWCHEM_TOP)/src/libext/lib:$(LD_LIBRARY_PATH)
     DEFINES += -DUSE_PLUMED
     PLUMED_HOME=$(NWCHEM_TOP)/src/libext
-    PLUMED_DYNAMIC_LIBS := $(shell test -x $(NWCHEM_TOP)/src/libext/bin/plumed && $(NWCHEM_TOP)/src/libext/bin/plumed info --configuration|grep DYNAMIC_LIBS| cut -c 14-)
-    PLUMED_HASMPI := $(shell test -x $(NWCHEM_TOP)/src/libext/bin/plumed && $(NWCHEM_TOP)/src/libext/bin/plumed info --configuration|grep program_can_run_mpi|cut -c 21-21)
+    PLUMED_DYNAMIC_LIBS = $(shell test -x $(NWCHEM_TOP)/src/libext/bin/plumed && $(NWCHEM_TOP)/src/libext/bin/plumed info --configuration|grep DYNAMIC_LIBS| cut -c 14-)
+    PLUMED_HASMPI = $(shell test -x $(NWCHEM_TOP)/src/libext/bin/plumed && $(NWCHEM_TOP)/src/libext/bin/plumed info --configuration|grep program_can_run_mpi|cut -c 21-21)
 endif
 ifdef USE_PLUMED
     DEFINES += -DUSE_PLUMED
@@ -3833,11 +3833,11 @@ ifdef USE_MPI
         NWMPI_INCLUDE = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH) $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include)
         NWMPI_LIB     = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH)  $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_lib)
         NWLIBMPI      = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH) $(NWCHEM_TOP)/src/tools/guess-mpidefs --libmpi)
-	NWLIBMPI      ::= $(shell pkg-config --libs-only-L hwloc 2> /dev/null)
+	NWLIBMPI      += $(shell pkg-config --libs-only-L hwloc 2> /dev/null)
         ifeq ($(NWCHEM_TARGET),MACX64)
            GOT_BREW := $(shell command -v brew 2> /dev/null)
            ifdef GOT_BREW
-	       NWLIBMPI	::= -L$(shell brew --prefix)/lib
+	       NWLIBMPI	+= -L$(shell brew --prefix)/lib
            endif
 	endif
     else ifdef FORCE_MPI_ENV
@@ -3892,7 +3892,7 @@ ifdef USE_MPI
                 $(info )
                 $(error )
         endif
-#we migh need equal here	  
+
 	NWMPI_INCLUDE := $(shell $(NWCHEM_TOP)/src/tools/check_mpi_inc.sh)
 	NWMPI_LIB     := $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_lib)
 	NWLIBMPI      := $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --libmpi)
@@ -3902,12 +3902,12 @@ ifdef USE_MPI
 	LIB_INCLUDES += $(patsubst -I-I%,-I%,-I$(NWMPI_INCLUDE))
     endif
     ifdef NWMPI_LIB 
-	CORE_LIBS ::= $(patsubst -L-L%,-L%,-L$(NWMPI_LIB))
+	CORE_LIBS += $(patsubst -L-L%,-L%,-L$(NWMPI_LIB))
     endif 
     ifdef OLD_GA
-	CORE_LIBS ::= -ltcgmsg-mpi $(NWLIBMPI) 
+	CORE_LIBS += -ltcgmsg-mpi $(NWLIBMPI) 
     else
-        CORE_LIBS ::= $(NWLIBMPI) 
+        CORE_LIBS += $(NWLIBMPI) 
     endif
 else 
    ifneq ($(MAKECMDGOALS),$(findstring $(MAKECMDGOALS), clean realclean distclean dependencies include_stamp deps_stamp directories $(BINDIR)/depend.x))
diff --git a/src/nwdft/scf_dft/GNUmakefile b/src/nwdft/scf_dft/GNUmakefile
index c799e292a6..a8cb59cbc0 100644
--- a/src/nwdft/scf_dft/GNUmakefile
+++ b/src/nwdft/scf_dft/GNUmakefile
@@ -43,7 +43,6 @@
 	dft_frac_mo.o  dft_nwmolden.o dft_spinflip.o dft_quickguess.o
 
      LIBRARY = libnwdft.a
-#_USE_SCALAPACK = $(shell cat ${NWCHEM_TOP}/src/tools/build/config.h | awk ' /HAVE_SCALAPACK\ 1/ {print "Y"}')
 
 
 LIB_INCLUDES = -I../include -I../grid
@@ -55,7 +54,7 @@ HEADERS = dftps.fh dft_fdist.fh dft_conv.fh
 
 include ../../config/makefile.h
 ifeq ($(_USE_SCALAPACK),Y)
-_USE_ELPA = $(shell ${GA_PATH}/bin/ga-config  --use_elpa| awk ' /1/ {print "Y"}')
+_USE_ELPA := $(shell ${GA_PATH}/bin/ga-config  --use_elpa| awk ' /1/ {print "Y"}')
 
 ifeq ($(_USE_ELPA),Y)
  LIB_DEFINES += -DUSE_ELPA
@@ -65,7 +64,7 @@ GOTGAPZHEEVD= Y
 ifeq ($(GOTGAPZHEEVD),Y)
  LIB_DEFINES += -DUSE_GAPZHEEVD
 endif
-_PDSYEVR = $(shell [ -e ${NWCHEM_TOP}/src/tools/install/lib/libga.a ] &&  nm ${NWCHEM_TOP}/src/tools/install/lib/libga.a|egrep T |egrep  ga_pdsyevr |awk '/ga_pdsyevr/ {print "Y"}')
+_PDSYEVR := $(shell [ -e ${NWCHEM_TOP}/src/tools/install/lib/libga.a ] &&  nm ${NWCHEM_TOP}/src/tools/install/lib/libga.a|egrep T |egrep  ga_pdsyevr |awk '/ga_pdsyevr/ {print "Y"}')
 ifeq ($(_PDSYEVR),Y) 
  LIB_DEFINES += -DUSE_PDSYEVR
 endif
diff --git a/src/nwdft/xc/GNUmakefile b/src/nwdft/xc/GNUmakefile
index 8cc323c6ca..c549e2f1b0 100644
--- a/src/nwdft/xc/GNUmakefile
+++ b/src/nwdft/xc/GNUmakefile
@@ -88,7 +88,7 @@ ifdef EXTERNAL_GA_PATH
 else
   GA_WAPI.H=${NWCHEM_TOP}/src/tools/build/global/src/ga-wapi.h
 endif
-HAVE_SET_GA_PROPERTY = $(shell cat ${GA_WAPI.H} | awk ' /wnga_set_property/ {print "Y"}')
+HAVE_SET_GA_PROPERTY := $(shell cat ${GA_WAPI.H} | awk ' /wnga_set_property/ {print "Y"}')
 ifeq ($(HAVE_SET_GA_PROPERTY),Y)
       LIB_DEFINES += -DHAVE_SET_GA_PROPERTY
 endif
diff --git a/src/tce/GNUmakefile b/src/tce/GNUmakefile
index 62ca58b56e..be70a9330d 100644
--- a/src/tce/GNUmakefile
+++ b/src/tce/GNUmakefile
@@ -185,7 +185,7 @@ endif
 
 HEADERS =
 ifdef USE_64TO32
-MAKEV_GE_4= $(shell echo $(MAKE_VERSION)\>=4.0 | bc )
+MAKEV_GE_4 := $(shell echo $(MAKE_VERSION)\>=4.0 | bc )
 ifeq ($(MAKEV_GE_4),1)
 	override undefine CONVERT_ALL
 endif
diff --git a/src/tools/GNUmakefile b/src/tools/GNUmakefile
index 9aef5bdc5b..4c33ee4260 100644
--- a/src/tools/GNUmakefile
+++ b/src/tools/GNUmakefile
@@ -483,7 +483,7 @@ endif
 ifeq ($(TARGET),$(findstring $(TARGET),MACX MACX64))
 #gtimeout from brew coreutils is required
 #  GTIMEOUT_YES=$(shell rm -f gtimeout.tmp ;/usr/local/bin/gtimeout  --version > gtimeout.tmp 2>&1; head -1 gtimeout.tmp | awk ' /GNU/ {print "Y";exit};{print "N"}')
-  GTIMEOUT_YES=$(shell /usr/local/bin/zgtimeout  --version 2>&1 | head -1  | awk ' /GNU/ {print "Y";exit};{print "N"}')
+  GTIMEOUT_YES := $(shell /usr/local/bin/zgtimeout  --version 2>&1 | head -1  | awk ' /GNU/ {print "Y";exit};{print "N"}')
   ifdef USE_GAGITHUB
   ifeq ($(GTIMEOUT_YES),N)
     gtimeout_fail:
@@ -536,9 +536,9 @@ ifdef USE_EISPACK
     MAYBE_EISPACK= --enable-eispack
 endif
     MAYBE_SYSVSHMEM= "ARMCI_DEFAULT_SHMMAX_UBOUND=131072"
-GOTCGWIN32= $(shell $(CC) -dM -E - </dev/null 2> /dev/null |grep CYGWIN32|cut -c22)
-GOTMINGW32= $(shell $(CC) -dM -E - </dev/null 2> /dev/null |grep MINGW32|cut -c21)
-GOTMINGW64= $(shell gcc -dM -E -   </dev/null 2> /dev/null |grep MINGW64|cut -c21)
+GOTCGWIN32 := $(shell $(CC) -dM -E - </dev/null 2> /dev/null |grep CYGWIN32|cut -c22)
+GOTMINGW32 := $(shell $(CC) -dM -E - </dev/null 2> /dev/null |grep MINGW32|cut -c21)
+GOTMINGW64 := $(shell gcc -dM -E -   </dev/null 2> /dev/null |grep MINGW64|cut -c21)
 ifeq ($(GOTCGWIN32),1)
 # weak pragmas not working with cygwin
    MAYBE_OFFLOAD += --disable-weak
@@ -559,8 +559,8 @@ ifeq ($(GNU_GE_8),true)
   FFLAGS_FORGA += -std=legacy
 endif
 #detect clang
-GOTCLANG= $(shell $(CC) -dM -E - </dev/null 2> /dev/null |grep __clang__|head -1|cut -c19)
-GOTFREEBSD= $(shell uname -o 2>&1|awk ' /FreeBSD/ {print "1";exit}')
+GOTCLANG := $(shell $(CC) -dM -E - </dev/null 2> /dev/null |grep __clang__|head -1|cut -c19)
+GOTFREEBSD := $(shell uname -o 2>&1|awk ' /FreeBSD/ {print "1";exit}')
 ifeq ($(_FC),ifort)
   USE_FPICF=1
 endif
@@ -629,7 +629,7 @@ ifdef USE_GAGITHUB
       GA_BRANCH = develop
     else
       GA_DIR0=ga-$(GA_BRANCH)
-      GA_DIR=$(shell echo $(GA_DIR0) | sed -e 's/\//_/g')
+      GA_DIR := (shell echo $(GA_DIR0) | sed -e 's/\//_/g')
     endif
   endif
 else
@@ -685,7 +685,7 @@ endif
 BUILDDIR = build
 INSTALLDIR = install
 CONFIGURE_PATH = ../$(GA_DIR)/configure
-TOOLDIR = $(shell pwd)
+TOOLDIR := $(shell pwd)
 CONFIGURE_ARGS = --prefix=$(TOOLDIR)/$(INSTALLDIR) $(MAYBE_HOST) --with-tcgmsg $(MAYBE_MPI) --enable-peigs --enable-underscoring --disable-mpi-tests $(MAYBE_SCALAPACK) $(MAYBE_ELPA) $(MAYBE_LAPACK) $(MAYBE_BLAS) $(MAYBE_ARMCI) $(MAYBE_CC) $(MAYBE_MPICC) $(MAYBE_CXX) $(MAYBE_MPICXX) $(MAYBE_F77) $(MAYBE_MPIF77) $(MAYBE_FFLAGS) $(MAYBE_CFLAGS) $(MAYBE_CXXFLAGS) $(MAYBE_OFFLOAD) $(MAYBE_SYSVSHMEM) $(MAYBE_EISPACK) $(UNSETFLAGS_FORGA)
 SPACE :=
 SPACE +=
diff --git a/src/util/GNUmakefile b/src/util/GNUmakefile
index 370b381ae7..5166cc96e1 100644
--- a/src/util/GNUmakefile
+++ b/src/util/GNUmakefile
@@ -18,7 +18,7 @@ endif
 
    MXLENPATH = 200
    LIB_DEFINES += -DNWCHEM_LONG_PATHS
-   LONGNWTOP = $(shell if [ `echo $(SRCDIR) |wc -m` -gt $(MXLENPATH) ]; then echo "Y"; fi  )
+   LONGNWTOP := $(shell if [ `echo $(SRCDIR) |wc -m` -gt $(MXLENPATH) ]; then echo "Y"; fi  )
 ifeq ($(LONGNWTOP),Y)
 errorlongpwd:
 	@echo " "
@@ -158,11 +158,11 @@ endif
 ifeq ($(shell echo $(BLASOPT) |awk '/Accelerate/ {print "Y"; exit}'),Y)
   EXTRA_OBJ += veclib_threads.o
 endif
-_PDSYEVR = $(shell [ -e ${NWCHEM_TOP}/src/tools/install/lib/libga.a ] &&  nm ${NWCHEM_TOP}/src/tools/install/lib/libga.a|egrep T |egrep  ga_pdsyevr |awk '/ga_pdsyevr/ {print "Y"}')
+_PDSYEVR := $(shell [ -e ${NWCHEM_TOP}/src/tools/install/lib/libga.a ] &&  nm ${NWCHEM_TOP}/src/tools/install/lib/libga.a|egrep T |egrep  ga_pdsyevr |awk '/ga_pdsyevr/ {print "Y"}')
 ifeq ($(_PDSYEVR),Y) 
  LIB_DEFINES += -DUSE_PDSYEVR
 endif
-_USE_ELPA = $(shell ${GA_PATH}/bin/ga-config  --use_elpa| awk ' /1/ {print "Y"}')
+_USE_ELPA := $(shell ${GA_PATH}/bin/ga-config  --use_elpa| awk ' /1/ {print "Y"}')
 ifeq ($(_USE_ELPA),Y)
  LIB_DEFINES += -DUSE_ELPA
 endif
@@ -276,12 +276,12 @@ ifdef SLURM
   endif
 endif
 ifdef LSF
-  WHICHBJOBS  += $(shell which bjobs)
+  WHICHBJOBS  ::= $(shell which bjobs)
   DEFINES += -DLSF
   LIB_ALSO_BUILD = $(BINDIR)/jobtime_lsf $(BINDIR)/jobtime_lsf.pl
 endif
 ifdef PBS
-  WHICHQSTAT  += $(shell which qstat)
+  WHICHQSTAT  ::= $(shell which qstat)
   DEFINES += -DPBS
   LIB_ALSO_BUILD = $(BINDIR)/jobtime_pbs $(BINDIR)/jobtime_pbs.pl
 endif

From 9c066338ba03ceb9459871c224c0c812c9d48c6e Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Mon, 1 Apr 2024 13:40:06 -0700
Subject: [PATCH 274/407] reduce I/O for 64_to_32

---
 src/GNUmakefile         |  4 +++-
 src/config/64_to_32     |  2 +-
 src/config/64_to_32.pl  | 20 +++++++++-----------
 src/config/makelib.h    |  6 +++++-
 src/include/GNUmakefile | 14 +++++++-------
 5 files changed, 25 insertions(+), 21 deletions(-)

diff --git a/src/GNUmakefile b/src/GNUmakefile
index a784777315..747c2cc291 100644
--- a/src/GNUmakefile
+++ b/src/GNUmakefile
@@ -161,12 +161,14 @@ sngl_to_dbl dbl_to_sngl 64_to_32 32_to_64:
 	@$(MAKE) directories
 	@$(MAKE) clear_$@
 	for dir in $(SUBDIRS); do \
-		$(MAKE)	-C $$dir $@ || exit 1 ;  \
+		$(MAKE) SKIP_COMPILERS=1 QUICK_BUILD=1 -C $$dir $@ || exit 1 ;  \
 	done
 	touch $@
 deps_stamp:
 	for dir in $(SUBDIRS); do \
+		if [ $@  == "include_stamp" ] || [ $@  == "dependencies"  ]; then \
 		$(MAKE)	-i SKIP_COMPILERS=1 -C $$dir dependencies include_stamp ;  \
+	 	fi \
 	done
 	touch $@
 clear_64_to_32:
diff --git a/src/config/64_to_32 b/src/config/64_to_32
index a7676bd888..dcf6fae198 100755
--- a/src/config/64_to_32
+++ b/src/config/64_to_32
@@ -25,7 +25,7 @@ fi
    perlscript=${NWCHEM_TOP}/src/config/64_to_32.pl
 
 
- JOB_LIMIT=8
+ JOB_LIMIT=6
 
  njob=0
 
diff --git a/src/config/64_to_32.pl b/src/config/64_to_32.pl
index e9a020f53a..72dacb87a1 100644
--- a/src/config/64_to_32.pl
+++ b/src/config/64_to_32.pl
@@ -87,16 +87,12 @@ foreach my $file (@ARGV){
     rename($file,$filebak);
     $file = '>' . $file;
     my $my_pid = $pid;
-    if (open(FILETOFIX,$filebak)) {
-#	print " open OK\n";
-    }else{
-	print "Exiting: Could not open file: $filebak\n";
-	kill 15, -$my_pid;
-    }
-    open(FIXEDFILE,$file) || die "Could not open file: $file\n";
-    while (<FILETOFIX>) {
+    my $str = "";
+    open my $fh, '<', $filebak or die "Can't open file $!";
+    my $file_content = "1234";
+    while (<$fh>) {
 	if ( /^c/ || /^C/ || /^\*/ || /^$/){
-	    print FIXEDFILE $_;
+	    $str .= $_;
 	}
 	else	{
 	    for ($compare = 0; $compare < $num_compare ; $compare++)
@@ -122,11 +118,13 @@ foreach my $file (@ARGV){
 		    }
 		}
 	    }
-	    print FIXEDFILE $_;
+	    $str .= $_;
 	}
     }
+    close $fh or die $!;
+    open(FIXEDFILE,$file) || die "Could not open file: $file\n";
+    print FIXEDFILE $str;
     close(FIXEDFILE);
-    close(FILETOFIX);
     unlink($filebak);
     my $filesize = stat("$orgfile")->size;
     if($filesize eq "0") {
diff --git a/src/config/makelib.h b/src/config/makelib.h
index 16dfeecfbf..66d3540187 100644
--- a/src/config/makelib.h
+++ b/src/config/makelib.h
@@ -210,7 +210,11 @@ endif
 
 MAKESUBDIRS = +@for dir in $(SUBDIRS); do \
 			echo Making $@ in $$dir; \
-			$(MAKE) SKIP_COMPILERS=1 -C $$dir $@  || exit 1 ; done
+			if [ $@  == "include_stamp" ] || [ $@  == "dependencies"  ]; then   \
+			$(MAKE)  SKIP_COMPILERS=1 -C $$dir $@  || exit 1 ; \
+			else \
+			$(MAKE) QUICK_BUILD=1 SKIP_COMPILERS=1 -C $$dir $@  || exit 1 ; \
+			fi ; done
 
 ifdef SUBDIRS
 ifndef OPTIMIZE
diff --git a/src/include/GNUmakefile b/src/include/GNUmakefile
index 114124ba19..cbe4e29896 100644
--- a/src/include/GNUmakefile
+++ b/src/include/GNUmakefile
@@ -14,23 +14,23 @@ includes:
 		echo Making include_stamp in $(SRCDIR)/$$dir ; \
 		(cd $(SRCDIR)/$$dir; $(MAKE) SKIP_COMPILERS=1 include_stamp) ; \
 	done
-
+endif
 include_stamp sngl_to_dbl dbl_to_sngl 64_to_32 32_to_64:
 	@echo Nothing to be done
-endif
+
 # In this directory, clean does not do anything -- we only want get rid of
 # up the include files if there's a serious cleanup.
 
 clean:
-	
+
 cleanF:
-	
+
 cleanDEP:
-	
+
 depend:
-	
+
 source:
-	
+
 realclean:
 	$(RM) *.h *.fh
 	$(RM) *~ \#*\#

From d49ec8088518b43c8a7deb967877b422897ce7db Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 2 Apr 2024 11:28:13 -0700
Subject: [PATCH 275/407] gone

---
 src/tools/dra_f2c.patch |  13 --
 src/tools/fujitsu.patch | 164 --------------
 src/tools/scala1.patch  | 468 ----------------------------------------
 3 files changed, 645 deletions(-)
 delete mode 100644 src/tools/dra_f2c.patch
 delete mode 100644 src/tools/fujitsu.patch
 delete mode 100644 src/tools/scala1.patch

diff --git a/src/tools/dra_f2c.patch b/src/tools/dra_f2c.patch
deleted file mode 100644
index 919044f7e9..0000000000
--- a/src/tools/dra_f2c.patch
+++ /dev/null
@@ -1,13 +0,0 @@
---- ga-5.8.1/pario/dra/fortran.c	2021-12-24 09:41:28.000000000 -0800
-+++ ga-5.8.1/pario/dra/fortran.c.new	2022-08-17 19:06:12.000000000 -0700
-@@ -43,6 +43,10 @@
-         )
- {
-     ga_f2cstring(name, nlen, cname, DRA_MAX_NAME);
-+    /* workaround for flen=0 on macos-12 */
-+    if (flen == 0 ){
-+      flen = strlen(filename);
-+    }
-     ga_f2cstring(filename, flen, cfilename, DRA_MAX_FNAME);
-     return drai_create(type, dim1, dim2, cname, cfilename,
-             mode, reqdim1, reqdim2,d_a);
diff --git a/src/tools/fujitsu.patch b/src/tools/fujitsu.patch
deleted file mode 100644
index 6e4fe57143..0000000000
--- a/src/tools/fujitsu.patch
+++ /dev/null
@@ -1,164 +0,0 @@
---- ga-5.8.1/configure.org	2022-04-16 05:00:13.000000000 +0900
-+++ ga-5.8.1/configure	2022-04-16 05:01:49.000000000 +0900
-@@ -23135,6 +23135,8 @@
-      cat > conftest.$ac_ext <<_ACEOF
-       program main
-       integer i
-+      i=0
-+      write(6,*) i
-       end program
- _ACEOF
- if ac_fn_f77_try_link "$LINENO"
-@@ -23146,7 +23148,7 @@
- fi
- if test "x$ga_result" = x
- then :
--  for flag in -fdefault-integer-4 -qintsize=4 "-integer-size 32" -CcdII4 "-s integer32" -xtypemap=integer:32 -i4 +i4
-+  for flag in -fdefault-integer-4 -qintsize=4 "-integer-size 32" "-CcdII4 -CcdLL8" "-s integer32" -xtypemap=integer:32 -i4 +i4
-      do
-         FFLAGS="$ga_save_suppress_FFLAGS $flag"
-         rm -f a.out
-@@ -23154,6 +23156,8 @@
-         cat > conftest.$ac_ext <<_ACEOF
-       program main
-       integer i
-+      i=0
-+      write(6,*) i
-       end program
- _ACEOF
- if ac_fn_f77_try_link "$LINENO"
-@@ -23164,6 +23168,8 @@
-              cat > conftest.$ac_ext <<_ACEOF
-       program main
-       integer i
-+      i=0
-+      write(6,*) i
-       end program
- _ACEOF
- if ac_fn_f77_try_link "$LINENO"
-@@ -23212,6 +23218,8 @@
-      cat > conftest.$ac_ext <<_ACEOF
-       program main
-       integer i
-+      i=0
-+      write(6,*) i
-       end program
- _ACEOF
- if ac_fn_f77_try_link "$LINENO"
-@@ -23223,7 +23231,7 @@
- fi
- if test "x$ga_result" = x
- then :
--  for flag in -fdefault-integer-8 -qintsize=8 "-integer-size 64" -CcdII8 "-s integer64" -xtypemap=integer:64 -i8 +i8
-+  for flag in -fdefault-integer-8 -qintsize=8 "-integer-size 64" "-CcdII8 -CcdLL8" "-s integer64" -xtypemap=integer:64 -i8 +i8
-      do
-         FFLAGS="$ga_save_suppress_FFLAGS $flag"
-         rm -f a.out
-@@ -23231,6 +23239,8 @@
-         cat > conftest.$ac_ext <<_ACEOF
-       program main
-       integer i
-+      i=0
-+      write(6,*) i
-       end program
- _ACEOF
- if ac_fn_f77_try_link "$LINENO"
-@@ -23241,6 +23251,8 @@
-              cat > conftest.$ac_ext <<_ACEOF
-       program main
-       integer i
-+      i=0
-+      write(6,*) i
-       end program
- _ACEOF
- if ac_fn_f77_try_link "$LINENO"
-@@ -23267,7 +23279,7 @@
- 
-  ;; #(
-   *:4) :
--    for flag in none $FFLAG_INT -fdefault-integer-4 -qintsize=4 "-integer-size 32" -CcdII4 "-s integer32" -xtypemap=integer:32 -i4 +i4
-+    for flag in none $FFLAG_INT -fdefault-integer-4 -qintsize=4 "-integer-size 32" "-CcdII4 -CcdLL8" "-s integer32" -xtypemap=integer:32 -i4 +i4
- do
-     ga_save_FFLAGS="$FFLAGS"
-     if test "x$flag" != xnone
-@@ -23405,7 +23417,7 @@
- done
-  ;; #(
-   *:8) :
--    for flag in none $FFLAG_INT -fdefault-integer-8 -qintsize=8 "-integer-size 64" -CcdII8 "-s integer64" -xtypemap=integer:64 -i8 +i8
-+    for flag in none $FFLAG_INT -fdefault-integer-8 -qintsize=8 "-integer-size 64" "-CcdII8 -CcdLL8" "-s integer64" -xtypemap=integer:64 -i8 +i8
- do
-     ga_save_FFLAGS="$FFLAGS"
-     if test "x$flag" != xnone
---- ga-5.8.1/m4/ga_f77_integer_size.m4.org	2022-04-16 04:59:42.000000000 +0900
-+++ ga-5.8.1/m4/ga_f77_integer_size.m4	2022-04-16 04:59:48.000000000 +0900
-@@ -2,13 +2,13 @@
- # -----------------------------
- # These are the known flags for promoting INTEGERs to 8 bytes.
- AC_DEFUN([_GA_F77_INTEGER_4_KNOWN_FLAGS],
--[-fdefault-integer-4 -qintsize=4 "-integer-size 32" -CcdII4 "-s integer32" -xtypemap=integer:32 -i4 +i4])dnl
-+[-fdefault-integer-4 -qintsize=4 "-integer-size 32" "-CcdII4 -CcdLL8" "-s integer32" -xtypemap=integer:32 -i4 +i4])dnl
- 
- # _GA_F77_INTEGER_8_KNOWN_FLAGS
- # -----------------------------
- # These are the known flags for promoting INTEGERs to 8 bytes.
- AC_DEFUN([_GA_F77_INTEGER_8_KNOWN_FLAGS],
--[-fdefault-integer-8 -qintsize=8 "-integer-size 64" -CcdII8 "-s integer64" -xtypemap=integer:64 -i8 +i8])dnl
-+[-fdefault-integer-8 -qintsize=8 "-integer-size 64" "-CcdII8 -CcdLL8" "-s integer64" -xtypemap=integer:64 -i8 +i8])dnl
- 
- # _GA_F77_INTEGER_4_FLAG(VARIABLE)
- # --------------------------------
-@@ -69,6 +69,8 @@
-      AC_LINK_IFELSE(
- [[      program main
-       integer i
-+      i=0
-+      write(6,*) i
-       end program]],
-         [ga_result=$flag])])
- AS_IF([test "x$ga_result" = x],
-@@ -80,6 +82,8 @@
-         AC_LINK_IFELSE(
- [[      program main
-       integer i
-+      i=0
-+      write(6,*) i
-       end program]],
-             [ac_ext=F
-              rm -f a.out
-@@ -87,6 +91,8 @@
-              AC_LINK_IFELSE(
- [[      program main
-       integer i
-+      i=0
-+      write(6,*) i
-       end program]],
-              	[ga_result=$flag; break])
-              ac_ext=f])
-@@ -123,6 +129,8 @@
-      AC_LINK_IFELSE(
- [[      program main
-       integer i
-+      i=0
-+      write(6,*) i
-       end program]],
-         [ga_result=$flag])])
- AS_IF([test "x$ga_result" = x],
-@@ -134,6 +142,8 @@
-         AC_LINK_IFELSE(
- [[      program main
-       integer i
-+      i=0
-+      write(6,*) i
-       end program]],
-             [ac_ext=F
-              rm -f a.out
-@@ -141,6 +151,8 @@
-              AC_LINK_IFELSE(
- [[      program main
-       integer i
-+      i=0
-+      write(6,*) i
-       end program]],
-                 [ga_result=$flag; break])
-              ac_ext=f])
diff --git a/src/tools/scala1.patch b/src/tools/scala1.patch
deleted file mode 100644
index da6bd03bfd..0000000000
--- a/src/tools/scala1.patch
+++ /dev/null
@@ -1,468 +0,0 @@
---- ga-5.8.1/global/src/scalapack.F.org	2021-09-17 11:36:45.000000000 -0700
-+++ ga-5.8.1/global/src/scalapack.F	2021-10-13 18:27:57.508483689 -0700
-@@ -6,6 +6,7 @@
- #else
- #define INTGR4 integer*4
- #endif
-+#define DEBUG 1      
- C     $Id: scalapack.F,v 1.11 2006/10/13 16:15:17 d3g293 Exp $
- ****************************************************************************
- * GA to/from ScaLAPACK (square block scattered decomposition) interface    * 
-@@ -98,6 +99,10 @@
- c     determine optimal nprocs for eigensolvers based on matrix size n
- c
-       maxproc=slgetmxproc(n,nnodes)
-+      if(ga_nodeid().eq.0) then
-+         write(6,*) ' using maxproc ',maxproc,' out of ',nnodes
-+         call flush(6)
-+      endif
-       call FindGrid(maxproc, nprow2, npcol2)
- c
- #if 0
-@@ -204,6 +209,10 @@
-       nnodes=ga_nnodes()
- #endif
-       maxproc=slgetmxproc(n,nnodes)
-+      if(ga_nodeid().eq.0) then
-+         write(6,*) ' using maxproc ',maxproc,' out of ',nnodes
-+         call flush(6)
-+      endif
- #if 0
-       call sl_init(icontxt, nprow, npcol)
- #else
-@@ -230,10 +239,13 @@
-       INTGR4 nmax,nprocs,twoi
-       double precision nprocs0
-       double precision otto
--      parameter(nmax=19,fact=((7108d0*7108d0)/1024d0),otto=8d0)
--cnew      parameter(nmax=11,fact=((7108d0*7108d0)/512d0),otto=8d0)
-+cold      parameter(nmax=19,fact=((7108d0*7108d0)/1024d0),otto=8d0)
-+c0      parameter(nmax=11,fact=((7108d0*7108d0)/512d0),otto=8d0)
-+      parameter(nmax=11,fact=((7108d0*7108d0)/256d0),otto=8d0)
-+c2      parameter(nmax=11,fact=((7108d0*7108d0)/512d0),otto=8d0)
- c     lower bound of 8 procs
-       nprocs0=max((n*n)/fact,otto)
-+#if 1      
- c
- c     try to get powers of two
- c
-@@ -241,7 +253,11 @@
-          if(nint(nprocs0/(2d0**i)).ge.1) goto 1
-       enddo
-       i=4
--1     twoi=2**i
-+ 1    twoi=2**i
-+#else
-+c     make it a submultiple of nnodes
-+      twoi=nnodes/ceiling(dble(nnodes)/dble(nprocs0))
-+#endif      
-       slgetmxproc=min(nnodes,twoi)
-       return
-       end
-@@ -2052,6 +2068,7 @@
-       logical use_direct
- 
-       external pdlamch
-+      
-       integer i,j
- 
- c     
-@@ -2068,7 +2085,8 @@
-       me     = ga_nodeid()
- c     
- c***  check GA info for input arrays
--c     
-+c
-+
-       call ga_check_handle(g_a, 'ga_pdsyev: a')
-       call ga_check_handle(g_b, 'ga_pdsyev: b')
- c     
-@@ -2271,6 +2289,7 @@
-       else
-         call SLexit2
-       endif
-+
-       return
-       end
- c******************************************************************
-@@ -2556,7 +2575,7 @@
-        end if ! oactive
- 
-          if(.not.ga_allocate(g_b)) 
--     E        call ga_error(' solve_evp_real: ga_allocate failed',0)
-+     E        call ga_error(' ga_pdsyevx: ga_allocate failed',0)
-          call ga_zero(g_b)
- 
-        if (oactive) then
-@@ -3030,7 +3049,7 @@
-       INTGR4 liwork4,lcwork4
- c
-       INTGR4 nn,nq, np,trilwmin,iarow,iacol
--      INTGR4 n
-+      INTGR4 n,n1
-       INTGR4 info,one4,zero4,two4
-       parameter(zero4=0,one4=1,two4=2)
-       integer info8,dblsize
-@@ -3045,6 +3064,10 @@
-       logical use_direct
- 
-       external pdlamch,iceil,indxg2p
-+#ifdef DEBUG      
-+      external MPI_Wtime
-+      double precision MPI_Wtime,t0,t1
-+#endif      
- c     
- c     processor dependent; machine dependent
- c     
-@@ -3060,6 +3083,11 @@
- c     
- c***  check GA info for input arrays
- c     
-+#ifdef DEBUG      
-+      if(ga_nodeid().eq.0) then
-+         t0=MPI_Wtime()
-+      endif
-+#endif
-       call ga_check_handle(g_a, 'ga_pdsyevd: a')
-       call ga_check_handle(g_b, 'ga_pdsyevd: b')
- c     
-@@ -3242,11 +3270,28 @@
- c     
- c     
-       lcwork4=lcwork
-+#ifdef DEBUG
-+      if(ga_nodeid().eq.0) then
-+         t1=MPI_Wtime()
-+         write(6,123) '1 pdsyevd in ',t1-t0,' s'
-+ 123     format(a,f10.2,a)
-+         t0=t1
-+         call flush(6)
-+      endif
-+#endif      
-       call pdsyevd(jobz, uplo,
-      1     n, dbl_mb(adrA), one4, one4, descA,
-      1     eval, dbl_mb(adrB), one4, one4, 
-      2     descB, dbl_mb(adrcwork), lcwork4,
-      2     int_mb(adriwork), liwork4, info)
-+#ifdef DEBUG
-+      if(ga_nodeid().eq.0) then
-+         t1=MPI_Wtime()
-+         write(6,123) '2 pdsyevd in ',t1-t0,' s'
-+         t0=t1
-+         call flush(6)
-+      endif
-+#endif      
- c     
-       if ( info .ne. 0 ) then
-          if ( info .gt. 0 ) then
-@@ -3295,6 +3340,14 @@
-          dblsize=ma_sizeof(MT_DBL,1,MT_BYTE)*dima1
-          call ga_brdcst(1688,eval,dblsize,0)
-       endif
-+#ifdef DEBUG
-+      if(ga_nodeid().eq.0) then
-+         t1=MPI_Wtime()
-+         write(6,123) '3 pdsyevd in ',t1-t0,' s'
-+         t0=t1
-+         call flush(6)
-+      endif
-+#endif      
-       return
-       end
- #if HAVE_PDSYEVR
-@@ -3360,6 +3413,10 @@
-       double precision pdlamch,dumm
-       INTGR4 dumm2
-       external pdlamch
-+#ifdef DEBUG      
-+      external MPI_Wtime
-+      double precision MPI_Wtime,t0,t1
-+#endif      
-       INTGR4 iceil
- c     
- c     processor dependent; machine dependent
-@@ -3394,7 +3451,11 @@
-      %     'ga_pdsyevr: size matrix B and B differ ',0)
-       
-       if(mout.le.0.or.mout.gt.n) mout=n
--
-+#ifdef DEBUG      
-+      if(ga_nodeid().eq.0) then
-+         t0=MPI_Wtime()
-+      endif
-+#endif
- c     
- c     
- c***  initialize SL interface
-@@ -3412,9 +3473,13 @@
- c     
-       mpA = numroc(dimA1, nb, myrow2, zero4, nprow2)
-       nqA = numroc(dimA2, nb, mycol2, zero4, npcol2)
-+      mpa=max(one4,mpa)
-+      nqa=max(one4,nqa)
- c     
-       mpB = numroc(dimB1, nb, myrow2, zero4, nprow2)
-       nqB = numroc(dimB2, nb, mycol2, zero4, npcol2) 
-+      mpb=max(one4,mpb)
-+      nqb=max(one4,nqb)
- c     
- c     
-       lda = max(one4,mpA)
-@@ -3439,18 +3504,23 @@
-          
-          call ga_to_SL2(g_a, dimA1, dimA2, nb, nb,
-      $        dbl_mb(adrA), lda, mpA, nqA)
--         endif
-+      else
-+         mpb=1
-+         nqb=1
-+      endif                     ! oactive
-          if(g_a.eq.g_b) then
-             if(.not.ga_deallocate(g_b))
-      E           call ga_error(' ga_pdsyevr: ga_deallocate failed',0)
-          endif
-          call ga_sync()
--         if(oactive) then
-+!         if(oactive) then
- c     
-          elemB= mpB*nqB
--c     
-+c
-+         status=.true.
-          if(elemB.ne.0)status =
-      $        ma_push_get(MT_DBL,elemB,'b',hb,adrb)
-+         write(0,*) iam,' elemb status ',mpb,nqb,status
-          if(.not.status) 
-      &        call ga_error('ga_pdsyevr: mem alloc failed B ', -1)
- c     
-@@ -3517,16 +3587,38 @@
- c     
-          liwork4=liwork
-          lcwork4=lcwork
--
-+#ifdef DEBUG
-+      if(ga_nodeid().eq.0) then
-+         t1=MPI_Wtime()
-+         write(6,123) '1 pdsyevr in ',t1-t0,' s'
-+ 123     format(a,f10.2,a)
-+         t0=t1
-+         call flush(6)
-+      endif
-+#endif      
-          call pdsyevr(jobz, range, uplo,
-      1        n, dbl_mb(adrA), one4, one4, descA,vl, 
-      2        vu, il, iu, m, nz, eval,  dbl_mb(adrB), one4, 
-      3        one4, descB, dbl_mb(adrcwork), lcwork4,
-      3        int_mb(adriwork), liwork4, info)
--c     
-+#ifdef DEBUG
-+         if(ga_nodeid().eq.0) then
-+         t1=MPI_Wtime()
-+         write(6,123) '2 pdsyevr in ',t1-t0,' s'
-+         t0=t1
-+         call flush(6)
-+      endif
-+#endif      
-+c
-+      if(mout.ne.m) then
-+         if(iam.eq.0) 
-+     W        write(6,*) ' eval  search failed: got',m,
-+     W        ' instead of ',m
-+         info=-999
-+      endif
-          mout=m
-          if(iam.eq.0.and.mout.ne.n) 
--     W        write(0,*) ' computed eval ',mout,' out of ',
-+     W        write(6,*) ' computed eval ',mout,' out of ',
-      A        dima1
- 
- 
-@@ -3546,8 +3638,7 @@
- c***  copy solution matrix back to g_b
- c     
-          mout4=mout
--       endif ! oactive
--
-+!       endif ! oactive
-          if(.not.ga_allocate(g_b)) 
-      E        call ga_error(' ga_pdsyevr: ga_allocate failed',0)
-          call ga_zero(g_b)
-@@ -3574,7 +3665,14 @@
-          dblsize=ma_sizeof(MT_DBL,1,MT_BYTE)*dima1
-          call ga_brdcst(1688,eval,dblsize,0)
-       endif
--      
-+#ifdef DEBUG
-+      if(ga_nodeid().eq.0) then
-+         t1=MPI_Wtime()
-+         write(6,123) '3 pdsyevr in ',t1-t0,' s'
-+         t0=t1
-+         call flush(6)
-+      endif
-+#endif      
-       return
-       end
- #endif
-@@ -3662,6 +3760,12 @@
-       parameter(one4=1,zero4=0,two4=4,four4=4)
-       integer info8,dblsize
-       integer*4 n4
-+#ifdef DEBUG
-+      double precision t0,t1
-+      if(ga_nodeid().eq.0) then
-+         t0=MPI_Wtime()
-+      endif
-+#endif      
- c     
- c     processor dependent; machine dependent
- c     
-@@ -3704,6 +3808,12 @@
- c     
-       call SLinit2(n)
-       oactive=iam.lt.maxproc
-+      mpA = numroc(dimA1, nb, myrow2, zero4, nprow2)
-+      nqA = numroc(dimA2, nb, mycol2, zero4, npcol2)
-+      maxproc=0
-+      if(mpa*nqa.gt.0) maxproc=1
-+      call ga_igop(432,maxproc,1, '+')
-+      oactive=iam.lt.maxproc
-       if(g_a.ne.g_b) then
-          if(.not.ga_deallocate(g_b))
-      E        call ga_error(' ga_evp_real: ga_deallocate failed',0)
-@@ -3729,9 +3839,13 @@
- c     
-       mpA = numroc(dimA1, nb, myrow2, zero4, nprow2)
-       nqA = numroc(dimA2, nb, mycol2, zero4, npcol2)
-+      mpa=max(one4,mpa)
-+      nqa=max(one4,nqa)
- c     
-       mpB = numroc(dimB1, nb, myrow2, zero4, nprow2)
-       nqB = numroc(dimB2, nb, mycol2, zero4, npcol2) 
-+      mpb=max(one4,mpb)
-+      nqb=max(one4,nqb)
- c     
- c     
-       lda = max(one4,mpA)
-@@ -3764,19 +3878,22 @@
-      &        call ga_error('ga_evp_real: mem alloc failed A ', 
-      S        stat_alloc)
- c     
--         elemB= mpB*nqB
--c         elemb=max(mpb,nqb)**2
-+         elemb= mpb*nqb
- c     
--         if(elemB.ne.0)
-+         if(elemB.ne.0) then
- #ifdef USE_ALLOCATE
--     $        allocate(b(mpb,nqb),STAT = stat_alloc)
--         status=stat_alloc.eq.0
-+            allocate(b(mpb,nqb),STAT = stat_alloc)
-+            status=stat_alloc.eq.0
- #else
--     $        status =
--     $        ma_push_get(MT_DBL,elemB,'b',hb,adrb)
-+            status =
-+     $        ma_push_get(MT_DBL,elemb,'b',hb,adrb)
- #endif
--         if(.not.status) 
--     &        call ga_error('ga_evp_real: mem alloc failed B ', -1)
-+         endif
-+         if(.not.status) then
-+            write(6,*) ' B alloc failed for mpb,nqb ',mpb,nqb,elemb
-+            call ga_error('ga_evp_real: mem alloc failed B ',
-+     S           stat_alloc)
-+         endif
- c     
- c     
-          n4=n8
-@@ -3792,7 +3909,7 @@
-      $        dbl_mb(adrA), 
- #endif
-      A        lda, mpA, nqA)
--         endif
-+         endif !end of oactive
-          if(g_a.eq.g_b) then
-             if(.not.ga_deallocate(g_b))
-      E           call ga_error(' ga_evp_real: ga_deallocate failed',0)
-@@ -3868,8 +3985,15 @@
-            if(elpa_err.ne.0) call ga_error(
-      A     'ga-evp_real: get_elpa_row_col failed ',elpa_err)
- #endif
--
-- 
-+#ifdef DEBUG
-+           if(ga_nodeid().eq.0) then
-+              t1=MPI_Wtime()
-+              write(6,123) '1 evp_real in ',t1-t0,' s'
-+ 123     format(a,f10.2,a)
-+              t0=t1
-+              call flush(6)
-+           endif
-+#endif 
- #if HAVE_ELPA_2017
- #if USE_ALLOCATE
-          call e%eigenvectors(a, ev, b, elpa_err)
-@@ -3899,7 +4023,14 @@
- #endif
- #endif
-      E   call ga_error(' solve_evp_real failed',0)
--
-+#ifdef DEBUG
-+         if(ga_nodeid().eq.0) then
-+            t1=MPI_Wtime()
-+            write(6,123) '2 evp_real in ',t1-t0,' s'
-+            t0=t1
-+            call flush(6)
-+         endif
-+#endif
-          if(iam.eq.0.and.mout4.ne.n) 
-      W        write(6,*) ' computed eval ',mout,' out of ',
-      A        dima1
-@@ -3931,13 +4062,17 @@
- c     
- c***  deallocate work/SL arrays
- c     
--         if ( elemB .ne. 0 ) 
-+         if ( elemB .ne. 0 )  then
- #ifdef USE_ALLOCATE
--     $        deallocate(b,STAT = stat_alloc)
--         status=stat_alloc.eq.0
-+            deallocate(b,STAT = stat_alloc)
-+            status=stat_alloc.eq.0
- #else
--     $      status = ma_pop_stack(hb)
-+         status = ma_pop_stack(hb)
- #endif
-+         endif
-+         if(.not.status) 
-+     D        call ga_error('ga_evp_real: dealloc failed B ',
-+     D          stat_alloc)
- 
-          if ( elemA .ne. 0 ) then
- #ifdef USE_ALLOCATE
-@@ -3949,6 +4084,9 @@
-              status = ma_pop_stack(ha)
- #endif
-           endif
-+          if(.not.status) 
-+     D         call ga_error('ga_evp_real: dealloc failed A ',
-+     D         stat_alloc)
- #if HAVE_ELPA_2017
-        call elpa_deallocate(e,elpa_err)
-        if(elpa_err.ne.0) call ga_error(
-@@ -3968,7 +4106,14 @@
-          dblsize=ma_sizeof(MT_DBL,1,MT_BYTE)*dima1
-          call ga_brdcst(1688,eval,dblsize,0)
-       endif
--      
-+#ifdef DEBUG
-+      if(ga_nodeid().eq.0) then
-+         t1=MPI_Wtime()
-+         write(6,123) '3 evp_real in ',t1-t0,' s'
-+         t0=t1
-+         call flush(6)
-+      endif
-+#endif      
-       return
-       end
- #if HAVE_ELPA_2017

From 9a65a9602266ae56437a3b0dc8ad2c5c7d2a7b2c Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 2 Apr 2024 14:12:20 -0700
Subject: [PATCH 276/407] test ubuntu/debian ga pkg

---
 .github/workflows/github_actions.yml |  7 +++++++
 travis/compile_nwchem.sh             | 10 ++++++++++
 2 files changed, 17 insertions(+)

diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
index 92e453a6fa..96ff261d1e 100644
--- a/.github/workflows/github_actions.yml
+++ b/.github/workflows/github_actions.yml
@@ -116,6 +116,13 @@ jobs:
             nwchem_modules: "all"
             fc: gfortran
             blas: "build_openblas"
+          - os: ubuntu-latest
+            experimental: true
+            mpi_impl: openmpi
+            armci_network: GA_DEBIAN
+            nwchem_modules: "all python"
+            blas: "libopenblas-pthread-dev"
+            blas_size: 4
           - os: ubuntu-20.04
             experimental: true
             mpi_impl: mpich
diff --git a/travis/compile_nwchem.sh b/travis/compile_nwchem.sh
index d1064981b1..3c7e0112ca 100755
--- a/travis/compile_nwchem.sh
+++ b/travis/compile_nwchem.sh
@@ -94,6 +94,16 @@ if [[ "$ARMCI_NETWORK" == "ARMCI" ]]; then
     ./install-armci-mpi
     export EXTERNAL_ARMCI_PATH=$NWCHEM_TOP/external-armci
     cd ..
+fi
+# try to use ubuntu flaky GA pkg 
+if [[ "$ARMCI_NETWORK" == "GA_DEBIAN" ]]; then
+    apt-get install -y libglobalarrays-dev libarmci-mpi-dev
+    # hack
+    ln -sf /usr/lib/x86_64-linux-gnu/libarmci.a /usr/lib/x86_64-linux-gnu/libarmci-openmpi.a
+#    export EXTERNAL_GA_PATH=/usr/lib/x86_64-linux-gnu/ga/openmpi
+    export EXTERNAL_GA_PATH=/usr
+    export EXTERNAL_ARMCI_PATH=/usr
+    unset ARMCI_NETWORK
 fi    
 
 if [[ "$FC" == "gfortran" ]]; then

From f7d8bebc103544bc92302801ab17338ce1b2a201 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 2 Apr 2024 14:12:52 -0700
Subject: [PATCH 277/407] fix env. variables

---
 src/config/makefile.h | 10 +++++-----
 1 file changed, 5 insertions(+), 5 deletions(-)

diff --git a/src/config/makefile.h b/src/config/makefile.h
index d8ee4e8e68..bfaeef83a5 100644
--- a/src/config/makefile.h
+++ b/src/config/makefile.h
@@ -217,20 +217,20 @@ ifdef OLD_GA
 else
     #case guard against case when tools have not been compiled yet
     ifeq ("$(wildcard ${GA_PATH}/bin/ga-config)","")
-        INCPATH = -I$(SRCDIR)/tools/install/include
+        INCPATH := -I$(SRCDIR)/tools/install/include
     else
         ifneq ("$(wildcard ${NWCHEM_TOP}/src/ga_cppflags.txt)","")
 	  GA_CPPFLAGS := $(shell cat $(NWCHEM_TOP)/src/ga_cppflags.txt)
         endif
 
         ifeq ($(GA_CPPFLAGS),)
-	  GA_CPPFLAGS :=  $(shell ${GA_PATH}/bin/ga-config --cppflags  )
+	  GA_CPPFLAGS :=  $(shell $(GA_PATH)/bin/ga-config --cppflags  )
         endif
-
-        INCPATH :=  $(word $(words ${GA_CPPFLAGS}),${GA_CPPFLAGS})
+ 
+	INCPATH :=  $(word $(words $(GA_CPPFLAGS)),$(GA_CPPFLAGS))
 
         ifdef EXTERNAL_GA_PATH
-	  INCPATH ::= -I$(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include)
+	  INCPATH += -I$(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_include)
         endif
     endif
 endif

From 78f6a3423d93969d305a4e380d2fff4125afc493 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 2 Apr 2024 15:56:16 -0700
Subject: [PATCH 278/407] test ubuntu/debian ga pkg

---
 travis/build_env.sh      | 10 ++++++++++
 travis/compile_nwchem.sh |  4 ----
 2 files changed, 10 insertions(+), 4 deletions(-)

diff --git a/travis/build_env.sh b/travis/build_env.sh
index c984cb65f6..050463028c 100755
--- a/travis/build_env.sh
+++ b/travis/build_env.sh
@@ -311,4 +311,14 @@ if [[ "$os" == "Linux" ]]; then
     if [[ ! $(command -v mpif90) ]]; then echo "mpif90 not present"; exit 1; fi
     echo "mpif90 -show output is " `mpif90 -show` || true
     echo "which mpif90 output is " `which mpif90` ||  true
+# try to use ubuntu flaky GA pkg 
+    if [[ "$ARMCI_NETWORK" == "GA_DEBIAN" ]]; then
+	$MYSUDO apt-get install -y libglobalarrays-dev libarmci-mpi-dev
+	# hack
+	$MYSUDO ln -sf /usr/lib/x86_64-linux-gnu/libarmci.a /usr/lib/x86_64-linux-gnu/libarmci-openmpi.a
+#    export EXTERNAL_GA_PATH=/usr/lib/x86_64-linux-gnu/ga/openmpi
+#	export EXTERNAL_GA_PATH=/usr
+#	export EXTERNAL_ARMCI_PATH=/usr
+#	unset ARMCI_NETWORK
+fi    
 fi
diff --git a/travis/compile_nwchem.sh b/travis/compile_nwchem.sh
index 3c7e0112ca..d4b9ad687e 100755
--- a/travis/compile_nwchem.sh
+++ b/travis/compile_nwchem.sh
@@ -97,10 +97,6 @@ if [[ "$ARMCI_NETWORK" == "ARMCI" ]]; then
 fi
 # try to use ubuntu flaky GA pkg 
 if [[ "$ARMCI_NETWORK" == "GA_DEBIAN" ]]; then
-    apt-get install -y libglobalarrays-dev libarmci-mpi-dev
-    # hack
-    ln -sf /usr/lib/x86_64-linux-gnu/libarmci.a /usr/lib/x86_64-linux-gnu/libarmci-openmpi.a
-#    export EXTERNAL_GA_PATH=/usr/lib/x86_64-linux-gnu/ga/openmpi
     export EXTERNAL_GA_PATH=/usr
     export EXTERNAL_ARMCI_PATH=/usr
     unset ARMCI_NETWORK

From ff2620a43c29fad9e3cb8e5850753ce3ca33357e Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 2 Apr 2024 17:47:21 -0700
Subject: [PATCH 279/407] FC=gfortran

---
 .github/workflows/github_actions.yml | 1 +
 1 file changed, 1 insertion(+)

diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
index 96ff261d1e..200b0413f6 100644
--- a/.github/workflows/github_actions.yml
+++ b/.github/workflows/github_actions.yml
@@ -122,6 +122,7 @@ jobs:
             armci_network: GA_DEBIAN
             nwchem_modules: "all python"
             blas: "libopenblas-pthread-dev"
+            fc: gfortran
             blas_size: 4
           - os: ubuntu-20.04
             experimental: true

From 1bbd05abdaedb110373596ba9e30ccf3d51feed2 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 3 Apr 2024 09:48:01 -0700
Subject: [PATCH 280/407] URL update for dftd3
 https://github.com/nwchemgit/nwchem/issues/962

---
 src/nwpw/nwpwlib/nwpwxc/build_dftd3a.sh | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/nwpw/nwpwlib/nwpwxc/build_dftd3a.sh b/src/nwpw/nwpwlib/nwpwxc/build_dftd3a.sh
index 3d20760ad2..2da1adfa4c 100755
--- a/src/nwpw/nwpwlib/nwpwxc/build_dftd3a.sh
+++ b/src/nwpw/nwpwlib/nwpwxc/build_dftd3a.sh
@@ -42,8 +42,8 @@ fi
 check_patch
 rm -f dftd3.f nwpwxc_vdw3a.F
 export PATH=`pwd`:$PATH
-#URL1="https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/"
-URL1="https://www.chemiebn.uni-bonn.de/pctc/mulliken-center/software/dft-d3/"
+URL1="https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3/dftd3.tgz"
+#URL1="https://www.chemiebn.uni-bonn.de/pctc/mulliken-center/software/dft-d3/"
 URL2="https://web.archive.org/web/20210527062154if_/https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/"
 declare -a urls=("$URL1" "$URL1" "$URL1" "$URL2" "$URL2")
 TGZ=dftd3.tgz

From 769652725b776f0d1d0deded22f55db24c0ced1c Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 4 Apr 2024 15:22:48 -0700
Subject: [PATCH 281/407] Intel OneApi 2024.1

---
 travis/build_env.sh | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/travis/build_env.sh b/travis/build_env.sh
index 050463028c..e0fdf0b2ea 100755
--- a/travis/build_env.sh
+++ b/travis/build_env.sh
@@ -142,10 +142,10 @@ if [[ "$os" == "Linux" ]]; then
 	    export TERM=dumb
             rm -f l_Base*sh l_HP*sh
 	    tries=0 ; until [ "$tries" -ge 10 ] ; do \
-			  dir_base="992857b9-624c-45de-9701-f6445d845359"
-			  dir_hpc="0722521a-34b5-4c41-af3f-d5d14e88248d"
-			  base="l_BaseKit_p_2023.2.0.49397"
-			  hpc="l_HPCKit_p_2023.2.0.49440"
+			  dir_base="fdc7a2bc-b7a8-47eb-8876-de6201297144"
+			  dir_hpc="7f096850-dc7b-4c35-90b5-36c12abd9eaa"
+			  base="l_BaseKit_p_2024.1.0.596"
+			  hpc="l_HPCKit_p_2024.1.0.560"
 			  wget -nv https://registrationcenter-download.intel.com/akdlm/IRC_NAS/"$dir_hpc"/"$hpc".sh \
 			      && wget -nv  https://registrationcenter-download.intel.com/akdlm/IRC_NAS/"$dir_base"/"$base".sh \
 			      && break ;\

From 89c2d0f8c3f13b17a21d5d5b392482a99c31caae Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 4 Apr 2024 17:14:36 -0700
Subject: [PATCH 282/407] fix compiler name

---
 travis/build_env.sh | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/travis/build_env.sh b/travis/build_env.sh
index e0fdf0b2ea..3b608d4fdb 100755
--- a/travis/build_env.sh
+++ b/travis/build_env.sh
@@ -191,7 +191,7 @@ if [[ "$os" == "Linux" ]]; then
 	    rm  -rf $IONEAPI_ROOT/mkl/latest/lib/intel64/*sycl*
 	    rm  -rf $IONEAPI_ROOT/mkl/latest/lib/intel64/*_pgi_*
 	    rm  -rf $IONEAPI_ROOT/mkl/latest/lib/intel64/*_gf_*
-	    intel_components="intel.oneapi.lin.ifort-compiler:intel.oneapi.lin.dpcpp-cpp-compiler-pro"
+	    intel_components="intel.oneapi.lin.ifort-compiler:intel.oneapi.lin.dpcpp-cpp-compiler"
 	    if [[ "$MPI_IMPL" == "intel" ]]; then
 		intel_components+=":intel.oneapi.lin.mpi.devel"
 	    fi

From 0aff544364bf05309634b9f133ab11cc1fb290c3 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Mon, 8 Apr 2024 15:03:56 -0700
Subject: [PATCH 283/407] fix acos() FPE

---
 src/cons/cons_utils.F | 7 +++++--
 1 file changed, 5 insertions(+), 2 deletions(-)

diff --git a/src/cons/cons_utils.F b/src/cons/cons_utils.F
index 19a5b8b2f3..44a6456caa 100644
--- a/src/cons/cons_utils.F
+++ b/src/cons/cons_utils.F
@@ -529,6 +529,7 @@ c
       double precision s52,s63,s1263,s5263
       integer k
       double precision phi0
+      double precision acos_in
       character*30 pname
 c    
       pname = "cons_dihed"
@@ -544,8 +545,10 @@ c
       call cons_ddot(r52,r52,s52)
       call cons_ddot(r63,r63,s63)
       call cons_ddot(r52,r63,s5263)
-
-      phi0 = acos(s5263/sqrt(s52*s63))
+      acos_in=s5263/sqrt(s52*s63)
+c     keeps acos value between -1 and 1
+      acos_in=sign(min(1d0,abs(acos_in)),acos_in)
+      phi0 = acos(acos_in)
 
       call cons_ddot(r12,r63,s1263)
 

From a23f95d21ad00671a301d89c4d4c9353b3795ecb Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Mon, 8 Apr 2024 15:04:16 -0700
Subject: [PATCH 284/407] clean txt files generated by tools compilation

---
 src/tools/GNUmakefile | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/src/tools/GNUmakefile b/src/tools/GNUmakefile
index 4c33ee4260..2f6e049b80 100644
--- a/src/tools/GNUmakefile
+++ b/src/tools/GNUmakefile
@@ -761,6 +761,7 @@ $(STAMP_DIR):
 
 clean:
 	@test -e $(BUILDDIR)/Makefile && { cd $(BUILDDIR) && $(MAKE) clean; } || echo "Not configured"
+	rm -f ../mpi_include.txt ../ga*txt
 
 realclean:
 	@rm -rf $(BUILDDIR) $(INSTALLDIR) *amp
@@ -770,6 +771,7 @@ cleanlibga:
 	cd ob && ar -x ../build/.libs/libga.a && rm -f ../build/.libs/libga.a && ar crv ../build/.libs/libga.a *.o && mkdir -p ../install/lib && cp ../build/.libs/libga.a ../install/lib
 	cd ..
 	rm -rf ob
+	rm -f ../mpi_include.txt ../ga*txt
 
 
 #

From 6536f2a56e6bb1d53a551a17f0f0da141c611228 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Mon, 15 Apr 2024 10:53:13 -0700
Subject: [PATCH 285/407] spelling

---
 src/util/errquit.F | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/src/util/errquit.F b/src/util/errquit.F
index 48cfdfac92..bd886dbed7 100644
--- a/src/util/errquit.F
+++ b/src/util/errquit.F
@@ -82,7 +82,7 @@ c
 #endif
 c     
       if (errcode .eq. RTDB_ERR) then
-         write(LuOut,*) 'An error occured in the Runtime Database'
+         write(LuOut,*) 'An error occurred in the Runtime Database'
       endif
 c     
       if (errcode .eq. BASIS_ERR) then
@@ -119,11 +119,11 @@ c
 #endif
 c
       if (errcode .eq. INT_ERR) then
-         write(LuOut,*) 'An error occured while computing integrals'
+         write(LuOut,*) 'An error occurred while computing integrals'
       endif
 c
       if (errcode .eq. DISK_ERR) then
-         write(LuOut,*) 'An error occured while trying to read or ',
+         write(LuOut,*) 'An error occurred while trying to read or ',
      &        'write to disk space'
       endif
 c

From 482f7256fa8e28c653386dae417b868feb1be4c8 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Sat, 27 Apr 2024 10:47:27 -0700
Subject: [PATCH 286/407] fix for gcc 14 fedora

---
 src/libext/scalapack/build_scalapa.sh | 6 +++++-
 1 file changed, 5 insertions(+), 1 deletion(-)

diff --git a/src/libext/scalapack/build_scalapa.sh b/src/libext/scalapack/build_scalapa.sh
index 5112c0d6d4..40bbf6aab4 100755
--- a/src/libext/scalapack/build_scalapa.sh
+++ b/src/libext/scalapack/build_scalapa.sh
@@ -233,7 +233,11 @@ if [[  -z "$PE_ENV"   ]] ; then
 fi
 #fix for clang 12 error in implicit-function-declaration
 GOTCLANG=$( "$MPICC" -dM -E - </dev/null 2> /dev/null |grep __clang__|head -1|cut -c19)
-if [[ ${GOTCLANG} == "1" ]] ; then
+if [[ `${MPICC} -dM -E - < /dev/null 2> /dev/null | grep -c GNU` > 0 ]] ; then
+    let GCCVERSIONGT12=$(expr `${MPICC} -dumpversion | cut -f1 -d.` \> 12)
+fi
+
+if [[ ${GOTCLANG} == "1" ]] || [[ ${GCCVERSIONGT12} == "1" ]]  ; then
     C_FLAGS=" -Wno-error=implicit-function-declaration "
 fi
 if [[  "$SCALAPACK_SIZE" == 8 ]] ; then

From edfd7e087f5908c958c3f06de56e3054ed11d2a5 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Sat, 27 Apr 2024 16:13:40 -0700
Subject: [PATCH 287/407] fix actions failures

---
 .github/workflows/github_actions.yml | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
index 200b0413f6..8ca52b2e8a 100644
--- a/.github/workflows/github_actions.yml
+++ b/.github/workflows/github_actions.yml
@@ -259,7 +259,7 @@ jobs:
             mpi_impl: openmpi
             armci_network: MPI-TS
             nwchem_modules: "tinyqmpw"
-            fc: gfortran-10
+            fc: gfortran-12
             cc: gcc
             use_libxc: 1
           - os: macos-14
@@ -329,10 +329,10 @@ jobs:
             mpi_impl: openmpi
             armci_network: MPI-TS
             nwchem_modules: "tinyqmpw"
-            fc: gfortran-9
+            fc: gfortran-13
             blas: "accelerate"
             blas_size: 4
-          - os: macos-latest
+          - os: macos-13
             experimental: true
             mpi_impl: mpich
             armci_network: MPI-PT

From 541e0fc5bfea8b175cbdf9a947f804d28e5dc9c5 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Sat, 27 Apr 2024 23:37:44 -0700
Subject: [PATCH 288/407] fix check_mpi_inc.sh

---
 src/config/makefile.h      |  4 ++--
 src/tools/check_mpi_inc.sh | 11 ++++++++---
 2 files changed, 10 insertions(+), 5 deletions(-)

diff --git a/src/config/makefile.h b/src/config/makefile.h
index bfaeef83a5..cd95e9cbd0 100644
--- a/src/config/makefile.h
+++ b/src/config/makefile.h
@@ -3883,7 +3883,7 @@ ifdef USE_MPI
 	    endif
 	endif
         # check if mpif90 is present
-	MPIF90YN := $(shell $(NWCHEM_TOP)/src/tools/check_mpi_inc.sh)
+	MPIF90YN := $(shell $(NWCHEM_TOP)/src/tools/check_mpi_inc.sh $(NWCHEM_TOP))
         ifeq ($(MPIF90YN),mpif90notfound)
             errormpif90:
                 $(info )
@@ -3893,7 +3893,7 @@ ifdef USE_MPI
                 $(error )
         endif
 
-	NWMPI_INCLUDE := $(shell $(NWCHEM_TOP)/src/tools/check_mpi_inc.sh)
+	NWMPI_INCLUDE := $(shell $(NWCHEM_TOP)/src/tools/check_mpi_inc.sh $(NWCHEM_TOP))
 	NWMPI_LIB     := $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_lib)
 	NWLIBMPI      := $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --libmpi)
     endif
diff --git a/src/tools/check_mpi_inc.sh b/src/tools/check_mpi_inc.sh
index fdaebcc1ab..1b60875421 100755
--- a/src/tools/check_mpi_inc.sh
+++ b/src/tools/check_mpi_inc.sh
@@ -1,5 +1,10 @@
 #!/usr/bin/env bash
-if [ ! -f ${NWCHEM_TOP}/src/mpi_include.txt ]; then
-    ${NWCHEM_TOP}/src/tools/guess-mpidefs --mpi_include > ${NWCHEM_TOP}/src/mpi_include.txt
+if [ $# -eq 0 ]
+  then
+    echo "NWCHEM_TOP arg missing"
+    exit 1
 fi
-cat  ${NWCHEM_TOP}/src/mpi_include.txt 
+if [ ! -f $1/src/mpi_include.txt ]; then
+    $1/src/tools/guess-mpidefs --mpi_include > $1/src/mpi_include.txt
+fi
+cat  $1/src/mpi_include.txt 

From b7d94d6b712c90ac5063748ba7db81fc723eb6a0 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Mon, 29 Apr 2024 11:19:42 -0700
Subject: [PATCH 289/407] xcode-select XCODE_VERSION

---
 .github/workflows/github_actions.yml | 3 ++-
 travis/build_env.sh                  | 7 ++++++-
 2 files changed, 8 insertions(+), 2 deletions(-)

diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
index 8ca52b2e8a..65292fd7f4 100644
--- a/.github/workflows/github_actions.yml
+++ b/.github/workflows/github_actions.yml
@@ -338,7 +338,7 @@ jobs:
             armci_network: MPI-PT
             nwchem_modules: "nwdft solvation driver"
             fc: ifort
-            xcode_version: 14.0.1
+            xcode_version: 14.3.1
           - os: ubuntu-20.04
             experimental: true
             mpi_impl: mpich
@@ -446,6 +446,7 @@ jobs:
         BLAS_ENV:  ${{ matrix.blas }}
         BLAS_SIZE:  ${{ matrix.blas_size }}
         USE_OPENMP:  ${{ matrix.use_openmp }}
+        XCODE_VERSION:  ${{ matrix.xcode_version }}
     continue-on-error: ${{ matrix.experimental }}
     steps:
       - name: pkg cleanup
diff --git a/travis/build_env.sh b/travis/build_env.sh
index 3b608d4fdb..e480d958eb 100755
--- a/travis/build_env.sh
+++ b/travis/build_env.sh
@@ -30,7 +30,10 @@ if [ -z "$DISTR" ] ; then
 fi
 echo DISTR is "$DISTR"
 	IONEAPI_ROOT=~/apps/oneapi
- if [[ "$os" == "Darwin" ]]; then 
+if [[ "$os" == "Darwin" ]]; then
+     echo "XCODE_VERSION is $XCODE_VERSION"
+     echo " ls -l on App xcode " $(ls -l /Applications|grep -i xcode)
+     $MYSUDO xcode-select -s /Applications/Xcode_"$XCODE_VERSION".app/Contents/Developer
 #  HOMEBREW_NO_AUTO_UPDATE=1 brew cask uninstall oclint || true  
 #  HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew install gcc "$MPI_IMPL" openblas python3 ||true
      HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew install gcc "$MPI_IMPL" gsed grep automake autoconf ||true
@@ -52,6 +55,8 @@ echo DISTR is "$DISTR"
      #	 ln -sf /usr/local/bin/$FC /usr/local/bin/gfortran
      $FC --version
      gfortran --version
+     echo "Xcode version " $(xcodebuild -version |tail -1)
+     echo "Clang version " $(clang -v)
      if [[ "$FC" == "ifort" ]] || [[ "$FC" == "ifx" ]] ; then
          if [[ -f "$IONEAPI_ROOT"/setvars.sh ]]; then 
 	     echo ' using intel cache installation '

From 7b415be89240ba9b0f984edc80ed55798dce6dfb Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Mon, 29 Apr 2024 12:24:07 -0700
Subject: [PATCH 290/407] do not quit on  brew unlink open-mpi

---
 travis/build_env.sh | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/travis/build_env.sh b/travis/build_env.sh
index e480d958eb..9f4a9b9843 100755
--- a/travis/build_env.sh
+++ b/travis/build_env.sh
@@ -98,7 +98,7 @@ if [[ "$os" == "Darwin" ]]; then
      if [[ "$MPI_IMPL" == "mpich" ]]; then
 	 #         brew install mpich && brew upgrade mpich && brew unlink openmpi && brew unlink mpich && brew link --overwrite  mpich ||true
 	 brew update || true
-	 brew unlink open-mpi && brew install mpich && brew upgrade mpich  && brew link --overwrite  mpich || true
+	 brew unlink open-mpi || true && brew install mpich && brew upgrade mpich  && brew link --overwrite  mpich || true
      fi
      if [[ "$BLAS_ENV" == "brew_openblas" ]]; then
 	 brew install openblas

From ba698840c037e78f894f403ff5bb99101598c9f1 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Mon, 29 Apr 2024 13:49:20 -0700
Subject: [PATCH 291/407] fix XCODE_VERSIO handling

---
 .github/workflows/github_actions.yml |  4 ++--
 travis/build_env.sh                  | 12 ++++++++----
 2 files changed, 10 insertions(+), 6 deletions(-)

diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
index 65292fd7f4..2d046ddf30 100644
--- a/.github/workflows/github_actions.yml
+++ b/.github/workflows/github_actions.yml
@@ -316,14 +316,14 @@ jobs:
             nwchem_modules: "tce"
             fc: gfortran-11
             cc: gcc-11
-            xcode_version: 13.4.1
+            xcode_version: 14.3.1
           - os: macos-latest
             experimental: true
             mpi_impl: openmpi
             armci_network: MPI-TS
             nwchem_modules: "tinyqmpw"
             fc: gfortran-11
-            xcode_version: 13.4.1
+            xcode_version: 14.3.1
           - os: macos-latest
             experimental: true
             mpi_impl: openmpi
diff --git a/travis/build_env.sh b/travis/build_env.sh
index 9f4a9b9843..92becb2129 100755
--- a/travis/build_env.sh
+++ b/travis/build_env.sh
@@ -30,10 +30,14 @@ if [ -z "$DISTR" ] ; then
 fi
 echo DISTR is "$DISTR"
 	IONEAPI_ROOT=~/apps/oneapi
-if [[ "$os" == "Darwin" ]]; then
-     echo "XCODE_VERSION is $XCODE_VERSION"
-     echo " ls -l on App xcode " $(ls -l /Applications|grep -i xcode)
-     $MYSUDO xcode-select -s /Applications/Xcode_"$XCODE_VERSION".app/Contents/Developer
+	if [[ "$os" == "Darwin" ]]; then
+	    if [ -z $XCODE_VERSION ]; then
+		echo XCODE_VERSION  is not set
+	    else
+		echo "XCODE_VERSION is $XCODE_VERSION"
+		echo " ls -l on App xcode " $(ls -l /Applications|grep -i xcode)
+		$MYSUDO xcode-select -s /Applications/Xcode_"$XCODE_VERSION".app/Contents/Developer
+	    fi
 #  HOMEBREW_NO_AUTO_UPDATE=1 brew cask uninstall oclint || true  
 #  HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew install gcc "$MPI_IMPL" openblas python3 ||true
      HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew install gcc "$MPI_IMPL" gsed grep automake autoconf ||true

From 807726255d2ccc78ea0a4e93f12bba088d7bb62e Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Mon, 29 Apr 2024 13:59:27 -0700
Subject: [PATCH 292/407] use xcode 15.3 to debug pspw_md failure

---
 .github/workflows/github_actions.yml | 1 +
 1 file changed, 1 insertion(+)

diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
index 2d046ddf30..19b1ca9708 100644
--- a/.github/workflows/github_actions.yml
+++ b/.github/workflows/github_actions.yml
@@ -262,6 +262,7 @@ jobs:
             fc: gfortran-12
             cc: gcc
             use_libxc: 1
+            xcode_version: 15.3
           - os: macos-14
             experimental: true 
             mpi_impl: openmpi

From 924214f73c681172418cbcc8db8ce15137b24942 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Mon, 29 Apr 2024 15:18:40 -0700
Subject: [PATCH 293/407] fix xcode version check

---
 src/config/fix_xcode15.sh | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/config/fix_xcode15.sh b/src/config/fix_xcode15.sh
index 01eabf579b..493a65ec10 100755
--- a/src/config/fix_xcode15.sh
+++ b/src/config/fix_xcode15.sh
@@ -1,6 +1,6 @@
 #!/usr/bin/env bash
 if [[ $(uname -s) == "Darwin" ]]; then
-    xcode_v=$(clang --version|head -1 |cut -d ' ' -f 4 |cut -d . -f 1)
+    xcode_v=$(clang --version 2>&1 |head -1 |cut -d ' ' -f 4 |cut -d . -f 1)
 #    echo $xcode_v
     if [[ $( [ $xcode_v -ge 15 ] && echo 1) ]] ; then
 	echo got xcode15

From c7dec997d286db35b8e15463a1620b7a9cd98cd6 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Mon, 29 Apr 2024 16:26:36 -0700
Subject: [PATCH 294/407] skip xcode14 since homebrew openmpi usese -ld_classic

---
 .github/workflows/github_actions.yml | 10 +++++-----
 1 file changed, 5 insertions(+), 5 deletions(-)

diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
index 19b1ca9708..4486b20f24 100644
--- a/.github/workflows/github_actions.yml
+++ b/.github/workflows/github_actions.yml
@@ -259,7 +259,7 @@ jobs:
             mpi_impl: openmpi
             armci_network: MPI-TS
             nwchem_modules: "tinyqmpw"
-            fc: gfortran-12
+            fc: gfortran-11
             cc: gcc
             use_libxc: 1
             xcode_version: 15.3
@@ -317,14 +317,14 @@ jobs:
             nwchem_modules: "tce"
             fc: gfortran-11
             cc: gcc-11
-            xcode_version: 14.3.1
+            xcode_version: 15.4
           - os: macos-latest
             experimental: true
             mpi_impl: openmpi
             armci_network: MPI-TS
             nwchem_modules: "tinyqmpw"
-            fc: gfortran-11
-            xcode_version: 14.3.1
+            fc: gfortran-12
+            xcode_version: 15.4
           - os: macos-latest
             experimental: true
             mpi_impl: openmpi
@@ -339,7 +339,7 @@ jobs:
             armci_network: MPI-PT
             nwchem_modules: "nwdft solvation driver"
             fc: ifort
-            xcode_version: 14.3.1
+            xcode_version: 15.4
           - os: ubuntu-20.04
             experimental: true
             mpi_impl: mpich

From e3aa2711235e646b02c7208424649f7c171483bd Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Mon, 29 Apr 2024 19:10:28 -0700
Subject: [PATCH 295/407] disable parallel make for make 4.4 (Fedora 40
 failure)

---
 src/libext/openblas/build_openblas.sh | 12 +++++++++---
 1 file changed, 9 insertions(+), 3 deletions(-)

diff --git a/src/libext/openblas/build_openblas.sh b/src/libext/openblas/build_openblas.sh
index 10314089be..b7c266ffa4 100755
--- a/src/libext/openblas/build_openblas.sh
+++ b/src/libext/openblas/build_openblas.sh
@@ -1,7 +1,7 @@
 #!/usr/bin/env bash
 #set -v
 arch=`uname -m`
-VERSION=0.3.26
+VERSION=0.3.27
 #COMMIT=974acb39ff86121a5a94be4853f58bd728b56b81
 BRANCH=develop
 if [ -f  OpenBLAS-${VERSION}.tar.gz ]; then
@@ -250,13 +250,19 @@ fi
 GOTFREEBSD=$(uname -o 2>&1|awk ' /FreeBSD/ {print "1";exit}')
 MYMAKE=make
 MAKEJ="MAKE_NB_JOBS=2"
+MAKE_MAJOR=$(make --version 2>& 1|head -1| cut -d " " -f 3 |cut -d .  -f 1)
+MAKE_MINOR=$(make --version 2>& 1|head -1| cut -d " " -f 3 |cut -d .  -f 2)
+if [[ ${MAKE_MAJOR} -ge 4 ]] && [[ ${MAKE_MINOR} -ge 4 ]]; then
+    MAKEJ="MAKE_NB_JOBS=1"
+    echo MAKEJ is $MAKEJ
+fi
 if [[  "${GOTFREEBSD}" == 1 ]]; then
 MAKEJ="MAKE_NB_JOBS=1"
 MYMAKE=gmake
 fi
 echo FC is $FC
 echo CC is $CC
-echo $MYMAKE FC=$FC $FORCETARGET LAPACK_FPFLAGS=$LAPACK_FPFLAGS_VAL  INTERFACE64=$sixty4_int BINARY=$binary NUM_THREADS=$MYNTS NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD=$THREADOPT  libs netlib $MAKEJ
+echo $MYMAKE FC=$FC $FORCETARGET LAPACK_FPFLAGS=$LAPACK_FPFLAGS_VAL  INTERFACE64=$sixty4_int BINARY=$binary NUM_THREADS=$MYNTS NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD=$THREADOPT  libs netlib $MAKEJ 
 echo
 echo OpenBLAS compilation in progress
 echo output redirected to libext/openblas/OpenBLAS/openblas.log
@@ -268,7 +274,7 @@ elif [[ ${FLANG_NEW} == "true" ]]; then
     echo $MYMAKE FC=$FC CC=$CC HOSTCC=gcc $FORCETARGET FCOMMON_OPT="$LAPACK_FPFLAGS_VAL" LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL"  INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=128 NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD ="$THREADOPT"  libs netlib  $MAKEJ
  $MYMAKE FC=$FC CC=$CC HOSTCC=gcc $FORCETARGET FCOMMON_OPT="$LAPACK_FPFLAGS_VAL" LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL"  INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=128 NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT"  libs netlib  $MAKEJ >& openblas.log
 else
- $MYMAKE FC=$FC CC=$CC HOSTCC=gcc $FORCETARGET  LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL"  INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=128 NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT"  libs netlib $MAKE >& openblas.log
+ $MYMAKE FC=$FC CC=$CC HOSTCC=gcc $FORCETARGET  LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL"  INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=128 NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT"  libs netlib $MAKE $MAKEJ >& openblas.log
 fi
 if [[ "$?" != "0" ]]; then
     echo error code '$?'

From 0cab711408239b6876a2ecd3bf19c473d6883d32 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Mon, 29 Apr 2024 19:14:26 -0700
Subject: [PATCH 296/407] use gfortran-11 instead of gfortran-12

---
 .github/workflows/github_actions.yml | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
index 4486b20f24..59feb21045 100644
--- a/.github/workflows/github_actions.yml
+++ b/.github/workflows/github_actions.yml
@@ -323,7 +323,8 @@ jobs:
             mpi_impl: openmpi
             armci_network: MPI-TS
             nwchem_modules: "tinyqmpw"
-            fc: gfortran-12
+            fc: gfortran-11
+            cc: gcc-11
             xcode_version: 15.4
           - os: macos-latest
             experimental: true

From 604f93f579b841b62d689165b7adb8f36a244205 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 30 Apr 2024 10:49:31 -0700
Subject: [PATCH 297/407] use macos-12 with ifort since QAs hang on macos-13

---
 .github/workflows/github_actions.yml | 2 +-
 travis/run_qas.sh                    | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
index 59feb21045..50b274c598 100644
--- a/.github/workflows/github_actions.yml
+++ b/.github/workflows/github_actions.yml
@@ -334,7 +334,7 @@ jobs:
             fc: gfortran-13
             blas: "accelerate"
             blas_size: 4
-          - os: macos-13
+          - os: macos-12
             experimental: true
             mpi_impl: mpich
             armci_network: MPI-PT
diff --git a/travis/run_qas.sh b/travis/run_qas.sh
index 0d1590dac7..2ad9e191e5 100755
--- a/travis/run_qas.sh
+++ b/travis/run_qas.sh
@@ -35,7 +35,7 @@ if [[ ! -z "$USE_OPENMP" ]]; then
     export OMP_NUM_THREADS="$USE_OPENMP"
     export OMP_STACKSIZE=32M
 fi
-if [[ "$arch" == "aarch64" ]] || [[ "$os" == "Darwin" &&   "$BUILD_MPICH" == 1 ]] ; then
+if [[ "$arch" == "aarch64" ]] || [[ "$os" == "Darwin" &&   "$BUILD_MPICH" == 1 ]] || [[ "$os" == "Darwin" && "$ARMCI_NETWORK" == MPI-PT ]]   ; then
     nprocs=1
 fi    
 env|egrep MP

From 326aa77fee9b0a84e8ff191333dfded77b0cd123 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Fri, 31 May 2024 09:36:12 -0700
Subject: [PATCH 298/407] ifort fix

---
 travis/build_env.sh | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/travis/build_env.sh b/travis/build_env.sh
index 92becb2129..e67634198a 100755
--- a/travis/build_env.sh
+++ b/travis/build_env.sh
@@ -41,7 +41,7 @@ echo DISTR is "$DISTR"
 #  HOMEBREW_NO_AUTO_UPDATE=1 brew cask uninstall oclint || true  
 #  HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew install gcc "$MPI_IMPL" openblas python3 ||true
      HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew install gcc "$MPI_IMPL" gsed grep automake autoconf ||true
-     if [[ "$FC" != "gfortran" ]]; then
+     if [[ "$FC" != "gfortran" ]] || [[ "$FC" == "gfortran*" ]]; then
 	 #install non default gfortran, ie gfortran-9
 	 #get version
 	 mygccver=$(echo "$FC"|cut -d - -f 2)

From d6ab8b08230966b2a81fcdaf2cdb935f91c8db71 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Fri, 31 May 2024 10:08:56 -0700
Subject: [PATCH 299/407] brew fix

---
 travis/build_env.sh | 6 ++++--
 1 file changed, 4 insertions(+), 2 deletions(-)

diff --git a/travis/build_env.sh b/travis/build_env.sh
index e67634198a..61b9ed7c35 100755
--- a/travis/build_env.sh
+++ b/travis/build_env.sh
@@ -41,7 +41,7 @@ echo DISTR is "$DISTR"
 #  HOMEBREW_NO_AUTO_UPDATE=1 brew cask uninstall oclint || true  
 #  HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew install gcc "$MPI_IMPL" openblas python3 ||true
      HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew install gcc "$MPI_IMPL" gsed grep automake autoconf ||true
-     if [[ "$FC" != "gfortran" ]] || [[ "$FC" == "gfortran*" ]]; then
+     if [[ "$FC" != "gfortran" ]] && [[ "$FC" == "gfortran*" ]]; then
 	 #install non default gfortran, ie gfortran-9
 	 #get version
 	 mygccver=$(echo "$FC"|cut -d - -f 2)
@@ -102,7 +102,9 @@ echo DISTR is "$DISTR"
      if [[ "$MPI_IMPL" == "mpich" ]]; then
 	 #         brew install mpich && brew upgrade mpich && brew unlink openmpi && brew unlink mpich && brew link --overwrite  mpich ||true
 	 brew update || true
-	 brew unlink open-mpi || true && brew install mpich && brew upgrade mpich  && brew link --overwrite  mpich || true
+	 brew list open-mpi >&  /dev/null ; myexit=$?
+	 if [[ $myexit == 0 ]]; then brew unlink open-mpi || true ; fi
+	 brew install mpich && brew upgrade mpich  && brew link --overwrite  mpich || true
      fi
      if [[ "$BLAS_ENV" == "brew_openblas" ]]; then
 	 brew install openblas

From c2edbb760a7ca5d970ad5b76ccba16205fc19dbf Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Fri, 31 May 2024 10:51:09 -0700
Subject: [PATCH 300/407] replace icc with icx

---
 travis/build_env.sh  | 2 +-
 travis/nwchem.bashrc | 5 +++--
 2 files changed, 4 insertions(+), 3 deletions(-)

diff --git a/travis/build_env.sh b/travis/build_env.sh
index 61b9ed7c35..4cd15eb9bf 100755
--- a/travis/build_env.sh
+++ b/travis/build_env.sh
@@ -230,7 +230,7 @@ if [[ "$os" == "Linux" ]]; then
             source "$IONEAPI_ROOT"/setvars.sh || true
 	    export I_MPI_F90="$FC"
 	    "$FC" -V ; if [[ $? != 0 ]]; then echo "Intel SW install failed"; exit 1; fi
-	    icc -V
+	    icx -V
 
 	fi
 	if [[ "$FC" == 'flang-new-'* ]]; then
diff --git a/travis/nwchem.bashrc b/travis/nwchem.bashrc
index a53d48dee4..259aeecf8e 100644
--- a/travis/nwchem.bashrc
+++ b/travis/nwchem.bashrc
@@ -58,10 +58,11 @@ if [[ "$FC" == "ifort" ]] || [[ "$FC" == "ifx" ]] ; then
 #    source "$IONEAPI_ROOT"/compiler/latest/env/vars.sh
     source "$IONEAPI_ROOT"/setvars.sh --force
     export I_MPI_F90="$FC"
-#force icc on macos to cross-compile x86 on arm64    
+#force icc on macos to cross-compile x86 on arm64
+# icx not available on macos
     if [[ "$os" == "Darwin" ]]; then
 	CC=icc
-	CXX=icpc
+	CXX=icc
 # Intel MPI not available on macos       
 #       export BUILD_MPICH=1
        unset BUILD_PLUMED

From af4d326d72632d24a1188816cee71c56a2a4afd7 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Fri, 31 May 2024 11:48:47 -0700
Subject: [PATCH 301/407] update python version

---
 .github/workflows/lint_python.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/lint_python.yml b/.github/workflows/lint_python.yml
index c778a81b06..c48676f02c 100644
--- a/.github/workflows/lint_python.yml
+++ b/.github/workflows/lint_python.yml
@@ -14,7 +14,7 @@ jobs:
       - uses: actions/checkout@v4
       - uses: actions/setup-python@v5
         with:
-          python-version: '3.10.13'
+          python-version: '3.12.3'
       - run: pip install --upgrade pip wheel
       - run: pip install bandit black codespell flake8 flake8-2020 flake8-bugbear
                          flake8-comprehensions isort mypy pytest pyupgrade safety

From 0795040bfc2e6628e7a217581ed1894529e5f48d Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Fri, 31 May 2024 12:34:57 -0700
Subject: [PATCH 302/407] disabled safety check since finds Jinjia2
 vulnerability

---
 .github/workflows/lint_python.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/lint_python.yml b/.github/workflows/lint_python.yml
index c48676f02c..9981feb212 100644
--- a/.github/workflows/lint_python.yml
+++ b/.github/workflows/lint_python.yml
@@ -35,4 +35,4 @@ jobs:
       - run: pytest . || true
       - run: pytest --doctest-modules . || true
       - run: shopt -s globstar && pyupgrade --py36-plus **/*.py || true
-      - run: safety check
+#     - run: safety check

From 491fd9a66359038f9480250cd7aaa42ce6c4ee04 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Sat, 8 Jun 2024 14:01:15 -0700
Subject: [PATCH 303/407] added exclamation mark

---
 src/config/strip_compiler.sh | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/config/strip_compiler.sh b/src/config/strip_compiler.sh
index 69aa38e5ca..f8d4efed96 100755
--- a/src/config/strip_compiler.sh
+++ b/src/config/strip_compiler.sh
@@ -1,4 +1,4 @@
-#/usr/bin/env bash
+#!/usr/bin/env bash
 #      ifeq ($(shell basename -- $(FC)| cut -d \- -f 1),nvfortran)
 #gcc  or gfortran?
 if [[ "$1" == *fortran* ]] && [[ ! -z $_FC ]]; then

From 414991c3f75c8bb298fa823128025d0b4b364c81 Mon Sep 17 00:00:00 2001
From: Edoardo Apra <edoardo.apra@gmail.com>
Date: Sat, 8 Jun 2024 15:29:28 -0700
Subject: [PATCH 304/407] aarch64 changes for flang-new

---
 src/config/makefile.h  | 12 +++++++++++-
 src/lapack/GNUmakefile |  5 ++++-
 2 files changed, 15 insertions(+), 2 deletions(-)

diff --git a/src/config/makefile.h b/src/config/makefile.h
index cd95e9cbd0..f7dba60977 100644
--- a/src/config/makefile.h
+++ b/src/config/makefile.h
@@ -2817,7 +2817,14 @@ ifneq ($(TARGET),LINUX)
                     FDEBUG += -fno-tree-dominator-opts # solvation/hnd_cosmo_lib breaks
                 endif
 
+                ifeq ($(USE_FLANG),1)
+                    ifdef USE_OPTREPORT
+                        FOPTIMIZE  += -Rpass=loop-vectorize -Rpass-missed=loop-vectorize -Rpass-analysis=loop-vectorize
+                    endif
+                else
+
                 FOPTIMIZE  += -fprefetch-loop-arrays #-ftree-loop-linear
+		endif
                 ifeq ($(GNU_GE_4_8),true)
                     FOPTIMIZE  += -ftree-vectorize
                          ifdef USE_OPTREPORT
@@ -2833,7 +2840,10 @@ ifneq ($(TARGET),LINUX)
                             FOPTIMIZE += -mtune=a64fx -mcpu=a64fx
                             FOPTIMIZE += -march=armv8.2-a+sve
                         else
-                            FOPTIMIZE += -mtune=native -march=native
+                            ifneq ($(USE_FLANG),1)
+                               FOPTIMIZE += -mtune=native 
+			    endif
+                            FOPTIMIZE += -march=native
                         endif
                         FOPTIMIZE += -ffp-contract=fast
                              ifdef USE_OPTREPORT
diff --git a/src/lapack/GNUmakefile b/src/lapack/GNUmakefile
index 2e7f47fea5..e8f54f19f6 100644
--- a/src/lapack/GNUmakefile
+++ b/src/lapack/GNUmakefile
@@ -155,6 +155,9 @@ ifeq ($(_FC),g77)
     FDEBUG +=-ffloat-store -fno-fast-math
 endif
 ifeq ($(_FC),gfortran)
-    FDEBUG +=-ffloat-store -fno-fast-math
+    ifneq ($(USE_FLANG),1)
+        FDEBUG += -ffloat-store
+    endif
+    FDEBUG += -fno-fast-math
 endif
 

From 7ed6605ca88e5ab27575b7814e3d4c255f59b086 Mon Sep 17 00:00:00 2001
From: Edoardo Apra <edoardo.apra@gmail.com>
Date: Sat, 8 Jun 2024 15:30:19 -0700
Subject: [PATCH 305/407] flang-new-19

---
 .github/workflows/github_actions.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
index 50b274c598..e7146d78bd 100644
--- a/.github/workflows/github_actions.yml
+++ b/.github/workflows/github_actions.yml
@@ -397,7 +397,7 @@ jobs:
             mpi_impl: mpich
             armci_network: MPI-TS
             nwchem_modules: "tinyqmpw"
-            fc: flang-new-17
+            fc: flang-new-19
           - os: ubuntu-latest
             experimental: true
             mpi_impl: mpich

From 23127d660b382519702c31a81ccfea4955238921 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 11 Jun 2024 15:28:36 -0700
Subject: [PATCH 306/407] fix for modulus of complex

---
 src/geom/geom_input.F | 47 ++++++++++++++++++++++++++++++-------------
 1 file changed, 33 insertions(+), 14 deletions(-)

diff --git a/src/geom/geom_input.F b/src/geom/geom_input.F
index 1493295656..54323b81c3 100644
--- a/src/geom/geom_input.F
+++ b/src/geom/geom_input.F
@@ -4536,7 +4536,8 @@ C
       external deter3,dlamch
       logical sameatm,ngotax(3)
       double complex geom_powcmpl
-      external geom_powcmpl
+      double precision geom_cmplxabs
+      external geom_powcmpl,geom_cmplxabs
       double precision xx,yy,zz,zero
       double precision THREQUIV
       integer iat,jat
@@ -5070,26 +5071,26 @@ C
             if (.not.stopordrx) then
                QDUMX= geom_powcmpl(C2(2,IAT),C2(3,IAT),IORDR,big)
                QX(IORDR)=QX(IORDR)+QDUMX
-               if (abs(qx(iordr)).gt.big) stopordrx = .true.
+               if (geom_cmplxabs(qx(iordr)).gt.big) stopordrx = .true.
             endif
             if (.not.stopordry) then
                QDUMY= geom_powcmpl(C2(1,IAT),C2(3,IAT),IORDR,big)
                QY(IORDR)=QY(IORDR)+QDUMY
-               if (abs(qy(iordr)).gt.big) stopordry = .true.
+               if (geom_cmplxabs(qy(iordr)).gt.big) stopordry = .true.
             endif
             if (.not.stopordrz) then
                QDUMZ= geom_powcmpl(C2(1,IAT),C2(2,IAT),IORDR,big)
                QZ(IORDR)=QZ(IORDR)+QDUMZ
-               if (abs(qz(iordr)).gt.big) stopordrz = .true.
+               if (geom_cmplxabs(qz(iordr)).gt.big) stopordrz = .true.
             endif
             IF(MUCH) THEN
                WRITE(IW,9996) IORDR,IAT
                WRITE(IW,9995) QDUMX,QDUMY,QDUMZ
             ENDIF
          ENDDO
-         XMAG(IORDR)=ABS(QX(IORDR))     
-         YMAG(IORDR)=ABS(QY(IORDR))
-         ZMAG(IORDR)=ABS(QZ(IORDR))
+         XMAG(IORDR)=geom_cmplxabs(QX(IORDR))
+         YMAG(IORDR)=geom_cmplxabs(QY(IORDR))
+         ZMAG(IORDR)=geom_cmplxabs(QZ(IORDR))
          IF(MUCH) THEN
             WRITE(IW,9998) QX(IORDR),QY(IORDR),QZ(IORDR)
          ENDIF
@@ -5172,10 +5173,10 @@ C
             DO JAT=1,NAT
                IF(sameatm(JAT,IAT).AND..NOT.PRPAXS) THEN
                   QDUMI=CMPLX(C2(I,IAT),C2(J,IAT))
-                  RR=ABS(QDUMI)
+                  RR=geom_cmplxabs(QDUMI)
                   QDUMI=CMPLX(COS(THETA),SIN(THETA))*QDUMI
                   QDUMJ=CMPLX(C2(I,JAT),C2(J,JAT))
-                  DD=ABS(QDUMI-QDUMJ)
+                  DD=geom_cmplxabs(QDUMI-QDUMJ)
                   DZ=C2(K,IAT)-C2(K,JAT)
                   PRPAXS=(ABS(DD).LT.THREQUIV).AND.
      1                   (ABS(DZ).LT.THREQUIV)
@@ -5200,10 +5201,10 @@ C
             DO JAT=1,NAT
                IF(sameatm(JAT,IAT).AND..NOT.IMPAXS) THEN
                   QDUMI=CMPLX(C2(I,IAT),C2(J,IAT))
-                  RR=ABS(QDUMI)
+                  RR=geom_cmplxabs(QDUMI)
                   QDUMI=CMPLX(COS(THETA),SIN(THETA))*QDUMI
                   QDUMJ=CMPLX(C2(I,JAT),C2(J,JAT))
-                  DD=ABS(QDUMI-QDUMJ)
+                  DD=geom_cmplxabs(QDUMI-QDUMJ)
                   DZ=C2(K,IAT)+C2(K,JAT)
                   IMPAXS=(ABS(DD).LT.THREQUIV).AND.
      1                   (ABS(DZ).LT.THREQUIV)
@@ -5259,10 +5260,10 @@ C
             DO JAT=1,NAT
                IF(sameatm(JAT,IAT).AND..NOT.PRPAXS) THEN
                   QDUMI=CMPLX(C2(I,IAT),C2(J,IAT))
-                  RR=ABS(QDUMI)
+                  RR=geom_cmplxabs(QDUMI)
                   QDUMI=CMPLX(COS(THETA),SIN(THETA))*QDUMI
                   QDUMJ=CMPLX(C2(I,JAT),C2(J,JAT))
-                  DD=ABS(QDUMI-QDUMJ)
+                  DD=geom_cmplxabs(QDUMI-QDUMJ)
                   DZ=C2(K,IAT)-C2(K,JAT)
                   PRPAXS=(ABS(DD).LT.THREQUIV).AND.
      1                   (ABS(DZ).LT.THREQUIV)
@@ -7339,6 +7340,7 @@ c
       endif
       if(abs(c).le.toll.and.
      .     abs(s).le.toll)then
+         write(6,*) ' zeroes'
          geom_powcmpl=cmplx(0d0,0d0)
       else
          if(n.ne.1) then
@@ -7347,7 +7349,24 @@ c
             geom_powcmpl=CMPLX(c,s)
          endif
       endif
- 
+      write(6,*) ' gpow returns ',geom_powcmpl
+      return
+      end
+      double precision function geom_cmplxabs(cmplx_in)
+      implicit none
+      double complex cmplx_in
+c
+      double precision my_real,my_img
+c
+      double precision toll
+      parameter (toll=1d-9)
+      my_img=abs(aimag(cmplx_in))
+      my_real=abs(real(cmplx_in))
+      if(my_img.lt.toll.and.my_real.lt.toll) then
+         geom_cmplxabs=0d0
+      else
+         geom_cmplxabs=abs(cmplx_in)
+      endif
       return
       end
 C> @}

From c1a96d1bb99547877b1ce9a08d04b4fa00fdbb9f Mon Sep 17 00:00:00 2001
From: eric bylaska <eric.bylaska@pnnl.gov>
Date: Fri, 14 Jun 2024 16:12:27 -0700
Subject: [PATCH 307/407] updated psi.F to generate extra COVOS files....EJB

---
 src/nwpw/pspw/lib/psi/psi.F | 188 +++++++++++++++++++++---------------
 1 file changed, 110 insertions(+), 78 deletions(-)

diff --git a/src/nwpw/pspw/lib/psi/psi.F b/src/nwpw/pspw/lib/psi/psi.F
index 14e0242268..644506ad49 100644
--- a/src/nwpw/pspw/lib/psi/psi.F
+++ b/src/nwpw/pspw/lib/psi/psi.F
@@ -1073,12 +1073,12 @@ c      end if
       real*8  H2gg,H2ge,H2ee
       real*8  Hgg,Hge,Hee
       real*8  scal1,scal2,dv,ehartr
-      real*8  A,B,C,Elow,Ehigh,c1,c2,lmbda,sum,sigma,thresh
+      real*8  A,B,C,Elow,Ehigh,c1,c2,lmbda,sum,sigma
 
       logical  control_print
       external control_print
-      real*8   control_Ep,control_Sp,lattice_omega,control_CI_cg_thresh
-      external control_Ep,control_Sp,lattice_omega,control_CI_cg_thresh
+      real*8   control_Ep,control_Sp,lattice_omega
+      external control_Ep,control_Sp,lattice_omega
       integer  electron_psi_r_ptr
       external electron_psi_r_ptr
 
@@ -1095,8 +1095,6 @@ c      end if
       scal2 = 1.0d0/lattice_omega()
       dv = scal1*lattice_omega()
 
-      thresh = control_CI_cg_thresh()
-
       call D3dB_n2ft3d(1,n2ft3d)
 
       value = BA_push_get(mt_dcpl,npack1,'t0',t0(2),t0(1))
@@ -1289,23 +1287,23 @@ c     >   write(*,*) "orb,it,eci,eold,eci-eold=",ii,it,eci,eold,eci-eold
          call psi_project_out_virtual(ii,dcpl_mb(r1(1)))
 
 *        *** determine conjuagate direction ***
-        call Pack_cc_dot(1,dcpl_mb(r1(1)),
-     >                     dcpl_mb(r1(1)),
-     >                     lmbda_r1)
+cc       call Pack_cc_dot(1,dcpl_mb(r1(1)),
+cc   >                   dcpl_mb(r1(1)),
+cc   >                   lmbda_r1)
 
          call Pack_c_Copy(1,dcpl_mb(r1(1)),dcpl_mb(t(1)))
 
-         if ((it.gt.1).and.((lmbda_r1/lmbda_r0).lt.thresh))  then
-            call Pack_cc_daxpy(1,(lmbda_r1/lmbda_r0),
-     >                           dcpl_mb(t0(1)),
-     >                           dcpl_mb(t(1)))
-         end if
-         lmbda_r0 = lmbda_r1
-         oneloop = .true.
- 3       call Pack_c_Copy(1,dcpl_mb(t(1)),dcpl_mb(t0(1)))
+cc       if (it.gt.1) then
+cc          call Pack_cc_daxpy(1,(lmbda_r1/lmbda_r0),
+cc   >                      dcpl_mb(t0(1)),
+cc   >                      dcpl_mb(t(1)))
+cc       end if
+cc       lmbda_r0 = lmbda_r1
+cc       oneloop = .true.
+c3       call Pack_c_Copy(1,dcpl_mb(t(1)),dcpl_mb(t0(1)))
 
 *        *** normalize search direction, t ****
-         call psi_project_out_virtual(ii,dcpl_mb(t(1)))
+cc       call psi_project_out_virtual(ii,dcpl_mb(t(1)))
          call Pack_cc_dot(1,dcpl_mb(t(1)),dcpl_mb(t(1)),sigma)
          sigma = dsqrt(sigma)
          de0 = 1.0d0/sigma
@@ -1313,18 +1311,18 @@ c     >   write(*,*) "orb,it,eci,eold,eci-eold=",ii,it,eci,eold,eci-eold
 
 *        **** compute de0 = <t|g> ****
          call Pack_cc_dot(1,dcpl_mb(t(1)),
-     >                      dcpl_mb(r1(1)),
+     >                      dcpl_mb(g(1)),
      >                      de0)
 
 *        *** bad direction ***
-         if ((de0.lt.0.0d0).and.oneloop) then
-           call Pack_c_Copy(1,dcpl_mb(r1(1)),dcpl_mb(t(1)))
-           oneloop = .false.
-           go to 3
-         end if
+cc       if ((de0.lt.0.0d0).and.oneloop) then
+cc         call Pack_c_Copy(1,dcpl_mb(g(1)),dcpl_mb(t(1)))
+cc         oneloop = .false.
+cc         go to 3
+cc       end if
 
          call psi_linesearch_CI_virtual(ci_algorithm,maxit_ls,
-     >                                  ii,theta,eci,de0,dcpl_mb(t(1)),
+     >                                   ii,theta,eci,de0,dcpl_mb(t(1)),
      >                                  dcpl_mb(psig_ptr),
      >                                  dbl_mb(psig_r(1)),
      >                                  dbl_mb(psie_r(1)),
@@ -1919,6 +1917,7 @@ c      end
 
       !write(*,*) "ENTER 2x2 GRADIENT"
       oprint = .false.
+c     oprint = .true.
 
       !*** generate psie_r ****
       call Pack_c_Copy(1,psie,psie_r)
@@ -2069,7 +2068,7 @@ c        H2ge = H2ge + ehfx
       Hgg = H1gg + H2gg + Eion
       Hge = H1ge + H2ge 
       Hee = H1ee + H2ee + Eion
-c     if (oprint) write(*,*) "Hgg=",Hgg," Hge=",Hge," Hee=",Hee
+      if (oprint) write(*,*) "Hgg=",Hgg," Hge=",Hge," Hee=",Hee
       !write(*,*) "Hgg=",Hgg," Hge=",Hge," Hee=",Hee
       A = 1.0d0
       B = -Hgg - Hee
@@ -2104,6 +2103,15 @@ c        call D3dB_rr_daxpy(1,(-2.0d0*c1*c2),vcge,vcee)
       call Pack_cc_daxpy(1,2.0d0*c2*c2,h1psie,dEdpsie)
       E = Elow
 
+      if (oprint) then
+         call Pack_cc_dot(1,psig,dEdpsie,c1)
+         write(*,*) "check last gradient=",c1
+         call Pack_cc_dot(1,psie,dEdpsie,c1)
+         write(*,*) "check last gradient=",c1
+         call Pack_cc_dot(1,dEdpsie,dEdpsie,c1)
+         write(*,*) "check last gradient=",c1
+      end if
+
       return
       end
 
@@ -2193,7 +2201,7 @@ c        call D3dB_rr_daxpy(1,(-2.0d0*c1*c2),vcge,vcee)
       !write(*,*) "ENTER 2x2 ne GRADIENT"
       call Parallel_taskid(taskid)
       oprint = .false.
-c      oprint = .true.
+c     oprint = .true.
 
       !*** generate psilumo_r ****
       call Pack_c_Copy(1,psilumo,psilumo_r)
@@ -2223,7 +2231,7 @@ c      oprint = .true.
 *     **** ion-ion part ****
       if (control_version().eq.3) Eion = ewald_e()   !**** get ewald energy ****
       if (control_version().eq.4) Eion = ion_ion_e() !**** get free-space ion-ion energy ****
-      if (oprint) write(*,*) "Eion=",Eion
+c!    if (oprint) write(*,*) "Eion=",Eion
       if (taskid.eq.MASTER) then
          filename = "ion_ion.dat"
          call util_file_name_noprefix(filename,.false.,.false.,
@@ -2361,8 +2369,8 @@ c    >                          "Exchangeee=",ehfx
          call D3dB_r_nZero(1,neq(1)+neq(2),hpsig_r)
          call pspw_potential_HFX(ispin,psig_r,hpsig_r)
          call pspw_energy_HFX(ispin,psig_r,ehfx,phfx)
-         if (oprint) write(*,*) "Coulombee=",H2ee,
-     >                          "Exchangeee=",ehfx
+c        if (oprint) write(*,*) "Coulombee=",H2ee,
+c    >                          "Exchangeee=",ehfx
          H2ee = H2ee + ehfx
          Hee = H1ee + H2ee + Eion
          call D3dB_rr_Mul2(1,psilumo_r,vcee)
@@ -2433,7 +2441,7 @@ c        call D3dB_rr_Sum2(1,hpsie_r,vcge)
       c1 =  1.0d0/dsqrt(1.0d0+lmbda**2)
       !c2 =  dsqrt(1.0d0-c1*c1)
       c2 =  lmbda/dsqrt(1.0d0+lmbda**2)
-      if (oprint)  write(*,*) "Elow=",Elow," Ehigh=",Ehigh 
+c!    if (oprint)  write(*,*) "Elow=",Elow," Ehigh=",Ehigh 
       !write(*,*)
 
 *     **** generate dElow/dpsie ****
@@ -2464,13 +2472,30 @@ c        call D3dB_rr_daxpy(1,(-2.0d0*c1*c2),vcge,vcee)
       !write(*,*) "2x2ne c1,c2=",c1,c2,Elow
 
       if (oprint) then
-         call Pack_cc_dot(1,psig,h1psie,c1)
+c        call Pack_cc_dot(1,psihomo,h1psig,c1)
+c        write(*,*) "check last gradient=",c1
+         call Pack_cc_dot(1,psihomo,h1psie,c1)
          write(*,*) "check last gradient=",c1
-         call Pack_cc_dot(1,psig,dEdpsie,c1)
+c        call Pack_cc_dot(1,psilumo,h1psig,c1)
+c        write(*,*) "check last gradient=",c1
+         call Pack_cc_dot(1,psilumo,h1psie,c1)
+         write(*,*) "check last gradient=",c1
+         call Pack_cc_dot(1,psilumo,dEdpsie,c1)
+         write(*,*) "check last gradient=",c1
+         call Pack_cc_dot(1,psihomo,dEdpsie,c1)
          write(*,*) "check last gradient=",c1
          call Pack_cc_dot(1,dEdpsie,dEdpsie,c1)
          write(*,*) "check last gradient=",c1
       end if
+
+c     if (oprint) then
+c        call Pack_cc_dot(1,psig,h1psie,c1)
+c        write(*,*) "check last gradient=",c1
+c        call Pack_cc_dot(1,psig,dEdpsie,c1)
+c        write(*,*) "check last gradient=",c1
+c        call Pack_cc_dot(1,dEdpsie,dEdpsie,c1)
+c        write(*,*) "check last gradient=",c1
+c     end if
 c     call Pack_cc_dot(1,psie,dEdpsie,c1)
 c     call Pack_cc_dot(1,psie,h1psie,c1)
 c     write(*,*) "check last gradient=",c1
@@ -2573,9 +2598,9 @@ c
 
 c     call Parallel_taskid(taskid)
       !write(*,*) "ENTER 3x3 GRADIENT"
-      oprint = .false.
-c     oprint = (taskid.eq.MASTER)
 c     oprint = .false.
+c     oprint = (taskid.eq.MASTER)
+      oprint = .true.
 c     if (oprint) then
 c        write(*,*) "here here taskid=",taskid
 c     end if
@@ -2919,6 +2944,8 @@ c
       call Pack_cc_daxpy(1,2.0d0*c3*c3,h1psie,dEdpsie)
 
       if (oprint) then
+         call Pack_cc_dot(1,h1psig,h1psig,c1)
+         write(*,*) "check last gradient=",c1
          call Pack_cc_dot(1,psig,h1psig,c1)
          write(*,*) "check last gradient=",c1
          call Pack_cc_dot(1,psig,h1psie,c1)
@@ -3040,7 +3067,7 @@ c
       external coulomb_e,ewald_e,ion_ion_e
 
 c     write(*,*) "ENTER 3x3 GRADIENT"
-c      oprint = .true.
+c     oprint = .true.
       oprint = .false.
 
       !*** generate psilumo_r ****
@@ -3329,7 +3356,7 @@ c      oprint = .true.
       c1 = Hci(1,1)
       c2 = Hci(2,1)
       c3 = Hci(3,1)
-      if (oprint) write(*,*) "c1,c2,c3",c1,c2,c3,Eci(1)
+      if (oprint) write(*,*) "c1,c2,c3",c1,c2,c3!,Eci(1)
 
 *     **** generate dElow/dpsie ****
       if (control_version().eq.4) then
@@ -3397,7 +3424,6 @@ c      oprint = .true.
          call Pack_c_Copy(1,psilumo,psig)
          call D3dB_r_Copy(1,psilumo_r,psig_r)
          call pspw_et_gen_rho(ispin,neq,n2ft3d,psig_r,rhoee)
-
          call D3dB_r_SMul1(1,scal1,rhoee)
          call D3dB_rc_fft3f(1,rhoee)
          call Pack_c_pack(0,rhoee)
@@ -3466,6 +3492,8 @@ c      oprint = .true.
       call Pack_cc_daxpy(1,2.0d0*c3*c3,h1psie,dEdpsie)
 
       if (oprint) then
+         call Pack_cc_dot(1,h1psig,h1psig,c1)
+         write(*,*) "check last gradient=",c1
          call Pack_cc_dot(1,psihomo,h1psig,c1)
          write(*,*) "check last gradient=",c1
          call Pack_cc_dot(1,psihomo,h1psie,c1)
@@ -3874,9 +3902,6 @@ c     write(*,*) ciE(1),ciE(2),ciE(3),ciE(4)
 
 
 
-
-
-
 ************************ virtural orbital Part ************************
 *     ***********************************
 *     *				        *
@@ -11990,7 +12015,7 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccc
       integer nall,nnall,n4all,nx,ny,nz
       integer psiij
       integer ipackm(2),jpackm(2)
-      integer h1_integrals(2),h2_integrals(2)
+      integer h1_integrals(2),h2c_integrals(2),h2x_integrals(2)
       integer vij(2),dnij(2),orbi(2),orbj(2),vhij(2)
       real*8 e1,e2,e2h,scal1,scal2,dv
       character*50  filename
@@ -12036,8 +12061,11 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccc
      >        BA_alloc_get(mt_dbl,nnall,'h1_integrals',
      >                     h1_integrals(2),h1_integrals(1))
       value = value.and.
-     >        BA_alloc_get(mt_dbl,n4all,'h2_integrals',
-     >                     h2_integrals(2),h2_integrals(1))
+     >        BA_alloc_get(mt_dbl,n4all,'h2c_integrals',
+     >                     h2c_integrals(2),h2c_integrals(1))
+      value = value.and.
+     >        BA_alloc_get(mt_dbl,n4all,'h2x_integrals',
+     >                     h2x_integrals(2),h2x_integrals(1))
       value = value.and.
      >        BA_alloc_get(mt_int,nnall,'ipackm',
      >                     ipackm(2),ipackm(1))
@@ -12050,7 +12078,9 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccc
       call Parallel_shared_vector_zero(.true.,nnall,
      >                                 dbl_mb(h1_integrals(1)))
       call Parallel_shared_vector_zero(.true.,n4all,
-     >                                 dbl_mb(h2_integrals(1)))
+     >                                 dbl_mb(h2c_integrals(1)))
+      call Parallel_shared_vector_zero(.true.,n4all,
+     >                                 dbl_mb(h2x_integrals(1)))
 
       !**** generate 1e integrals - H1 only contains kinetic + ion-electron potentials ****
       call electron_gen_vall0()
@@ -12159,42 +12189,19 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccc
                call D3dB_rr_dot(1,dcpl_mb(dnij(1)),dcpl_mb(vij(1)),e2)
                !e2 = 0.5d0*e2*dv
                e2 = e2*dv
-               dbl_mb(h2_integrals(1)+iicount) = e2
+               dbl_mb(h2c_integrals(1)+iicount) = 2.0d0*e2
+               dbl_mb(h2x_integrals(1)+iicount) = e2
 
             else 
-               if (i.eq.j .and. k.eq.l) then
                   call D3dB_rr_dot(1,dcpl_mb(dnij(1)),dcpl_mb(vhij(1)),
      >                             e2h)
                   e2h = e2h*dv
+                  dbl_mb(h2c_integrals(1)+iicount) = 2.0d0*e2h
+
                   call D3dB_rr_dot(1,dcpl_mb(dnij(1)),dcpl_mb(vij(1)),
      >                             e2)
                   e2 = e2*dv
-                  e2 = 2.0d0*e2h - e2
-                  dbl_mb(h2_integrals(1)+iicount) = e2
-               else if (i.eq.j .and. k.ne.l) then
-                  call D3dB_rr_dot(1,dcpl_mb(dnij(1)),dcpl_mb(vhij(1)),
-     >                             e2h)
-                  e2h = e2h*dv
-                  call D3dB_rr_dot(1,dcpl_mb(dnij(1)),dcpl_mb(vij(1)),
-     >                             e2)
-                  e2 = e2*dv
-                  e2 = 2.0d0*e2h - e2
-                  dbl_mb(h2_integrals(1)+iicount) = e2
-               else if (i.ne.j .and. k.eq.l) then
-                  call D3dB_rr_dot(1,dcpl_mb(dnij(1)),dcpl_mb(vhij(1)),
-     >                             e2h)
-                  e2h = e2h*dv
-                  call D3dB_rr_dot(1,dcpl_mb(dnij(1)),dcpl_mb(vij(1)),
-     >                             e2)
-                  e2 = e2*dv
-                  e2 = 2.0d0*e2h - e2
-                  dbl_mb(h2_integrals(1)+iicount) = e2
-               else
-                  call D3dB_rr_dot(1,dcpl_mb(dnij(1)),dcpl_mb(vij(1)),
-     >                             e2)
-                  e2 = e2*dv
-                  dbl_mb(h2_integrals(1)+iicount) = e2
-               end if
+                  dbl_mb(h2x_integrals(1)+iicount) = e2
             end if
 
             !write(*,*) "i,j,k,l,e2=",i,j,k,l,e2
@@ -12205,7 +12212,7 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccc
 
       if (oprint) then
          write(luout,*)
-         write(luout,*) "begin_two_electron_integrals"
+         write(luout,*) "begin_two_electron_integrals_coulomb"
          iicount = 0
          do ij=1,nnall
             i = int_mb(ipackm(1)+ij-1)
@@ -12214,18 +12221,39 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccc
                k = int_mb(ipackm(1)+kl-1)
                l = int_mb(jpackm(1)+kl-1)
                write(luout,'(I5,I5,I5,I5,F20.10)') 
-     >         j,i,l,k,dbl_mb(h2_integrals(1)+iicount)
+     >         j,i,l,k,dbl_mb(h2c_integrals(1)+iicount)
                iicount = iicount + 1
             end do
          end do
-         write(luout,*) "end_two_electron_integrals"
+         write(luout,*) "end_two_electron_integrals_coulomb"
+         write(luout,*)
+         write(luout,*)
+         write(luout,*) "begin_two_electron_integrals_exchange"
+         iicount = 0
+         do ij=1,nnall
+            i = int_mb(ipackm(1)+ij-1)
+            j = int_mb(jpackm(1)+ij-1)
+            do kl=ij,nnall
+               k = int_mb(ipackm(1)+kl-1)
+               l = int_mb(jpackm(1)+kl-1)
+               write(luout,'(I5,I5,I5,I5,F20.10)') 
+     >         j,i,l,k,dbl_mb(h2x_integrals(1)+iicount)
+               iicount = iicount + 1
+            end do
+         end do
+         write(luout,*) "end_two_electron_integrals_exchange"
          write(luout,*)
 
-         filename = "two_electron_integrals.dat"
+         filename = "two_electron_integrals_coulomb.dat"
          call util_file_name_noprefix(filename,.false.,.false.,
      >                                full_filename)
          open(unit=102,file=full_filename,form="formatted")
          write(102,'(2I5,I10)') ne(1),ne_excited(1),iicount
+         filename = "two_electron_integrals_exchange.dat"
+         call util_file_name_noprefix(filename,.false.,.false.,
+     >                                full_filename)
+         open(unit=103,file=full_filename,form="formatted")
+         write(103,'(2I5,I10)') ne(1),ne_excited(1),iicount
          iicount = 0
          do ij=1,nnall
             i = int_mb(ipackm(1)+ij-1)
@@ -12234,11 +12262,14 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccc
                k = int_mb(ipackm(1)+kl-1)
                l = int_mb(jpackm(1)+kl-1)
                write(102,'(I5,I5,I5,I5,F20.10)') 
-     >         j,i,l,k,dbl_mb(h2_integrals(1)+iicount)
+     >         j,i,l,k,dbl_mb(h2c_integrals(1)+iicount)
+               write(103,'(I5,I5,I5,I5,F20.10)') 
+     >         j,i,l,k,dbl_mb(h2x_integrals(1)+iicount)
                iicount = iicount + 1
             end do
          end do
          close(102)
+         close(103)
       end if
 
 *     **** deallocate memory from heap ****
@@ -12248,7 +12279,8 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccc
       value = value.and.BA_free_heap(orbi(2))
       value = value.and.BA_free_heap(orbj(2))
       value = value.and.BA_free_heap(h1_integrals(2))
-      value = value.and.BA_free_heap(h2_integrals(2))
+      value = value.and.BA_free_heap(h2c_integrals(2))
+      value = value.and.BA_free_heap(h2x_integrals(2))
       value = value.and.BA_free_heap(ipackm(2))
       value = value.and.BA_free_heap(jpackm(2))
       if (.not. value)

From 48a004ab6e4fc860b12a65feed6c638ce7e7d5b7 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Fri, 14 Jun 2024 19:05:15 -0700
Subject: [PATCH 308/407] comment out debug statement

---
 src/geom/geom_input.F | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/geom/geom_input.F b/src/geom/geom_input.F
index 54323b81c3..3e71c67b3b 100644
--- a/src/geom/geom_input.F
+++ b/src/geom/geom_input.F
@@ -7349,7 +7349,7 @@ c
             geom_powcmpl=CMPLX(c,s)
          endif
       endif
-      write(6,*) ' gpow returns ',geom_powcmpl
+cdbg      write(6,*) ' gpow returns ',geom_powcmpl
       return
       end
       double precision function geom_cmplxabs(cmplx_in)

From 2f4351a16f87efe0240e491237f8fd7de6712cd0 Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Mon, 24 Jun 2024 06:11:36 +0000
Subject: [PATCH 309/407] Bump docker/build-push-action from 5 to 6

Bumps [docker/build-push-action](https://github.com/docker/build-push-action) from 5 to 6.
- [Release notes](https://github.com/docker/build-push-action/releases)
- [Commits](https://github.com/docker/build-push-action/compare/v5...v6)

---
updated-dependencies:
- dependency-name: docker/build-push-action
  dependency-type: direct:production
  update-type: version-update:semver-major
...

Signed-off-by: dependabot[bot] <support@github.com>
---
 .github/workflows/docker_actions.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/docker_actions.yml b/.github/workflows/docker_actions.yml
index bfa00c4ab3..c2b76152ef 100644
--- a/.github/workflows/docker_actions.yml
+++ b/.github/workflows/docker_actions.yml
@@ -62,7 +62,7 @@ jobs:
         run: |
           echo "cache_hit=N" >> $GITHUB_ENV
       - name: build_schedule
-        uses: docker/build-push-action@v5
+        uses: docker/build-push-action@v6
         with:
           push: false
           context: ${{ matrix.folder }}

From dfbb325719a814b5a248c4dba07c00c469a836f7 Mon Sep 17 00:00:00 2001
From: "lachlan.belcher" <lachlan.belcher@gmail.com>
Date: Tue, 16 Jul 2024 12:57:09 -0300
Subject: [PATCH 310/407] LB removing ifmt variables from old sifs version;
 removing integer*4; update to write dipole integrals to aoints;

---
 src/nwc_columbus/aoints/dft_aoints.F     |  47 ++--
 src/nwc_columbus/aoints/egrad_trace.F    | 304 ++++++++++++++---------
 src/nwc_columbus/aoints/grad1.F          |  15 +-
 src/nwc_columbus/aoints/int_1e_sifs.F    |  20 +-
 src/nwc_columbus/aoints/int_mom_sifs.F   | 124 ++++++---
 src/nwc_columbus/aoints/int_so_sifs.F    |   9 +-
 src/nwc_columbus/aoints/nadct_trace.F    |  47 ++--
 src/nwc_columbus/aoints/rd1mat.F         |  44 ++--
 src/nwc_columbus/aoints/rd_d2bl.F        |  34 +--
 src/nwc_columbus/aoints/sif2da_2e_sort.F |  31 ++-
 src/nwc_columbus/aoints/wrt_dft_aoints.F |   8 +-
 src/nwc_columbus/sifs/cdcopy.f           |  20 +-
 12 files changed, 439 insertions(+), 264 deletions(-)

diff --git a/src/nwc_columbus/aoints/dft_aoints.F b/src/nwc_columbus/aoints/dft_aoints.F
index c26bcef64f..3bf7a71cd6 100644
--- a/src/nwc_columbus/aoints/dft_aoints.F
+++ b/src/nwc_columbus/aoints/dft_aoints.F
@@ -71,7 +71,7 @@ c
       character*30 operation
 c     
 cgk debug
-*     write(*,*)'gk: entered sodft_aoints...'
+      !write(6,*)'gk: entered sodft_aoints...'
 *     write(*,*)'gk:    do some hand shaking so we can transfer some of'
 *    & ,' this to aoints'
 cgk end
@@ -94,21 +94,21 @@ c
 c     init pstat
 c	
 cgk debug
-*      write(*,*)'gk: calling dft_pstat_init from sodft_aoints'
+      !write(6,*)'gk: calling dft_pstat_init from sodft_aoints'
 cgk end
       call dft_pstat_init(rtdb)
 cgk debug
-*     write(*,*)'gk: back from dft_pstat_init from sodft_aoints'
+      !write(6,*)'gk: back from dft_pstat_init from sodft_aoints'
 cgk end
 c
 c     init fdist
 c	
 cgk debug
-*     write(*,*)'gk: calling dft_fdist_init from sodft_aoints'
+      !write(6,*)'gk: calling dft_fdist_init from sodft_aoints'
 cgk end
       call dft_fdist_init(rtdb)
 cgk debug
-*     write(*,*)'gk: back from dft_fdist_init from sodft_aoints'
+      !write(6,*)'gk: back from dft_fdist_init from sodft_aoints'
 cgk end
 c
 c     Check for aoints...probably not neccessary now.
@@ -138,11 +138,11 @@ c     Gather input from all available resources e.g. input unit,
 c     old checkpoint files, etc.
 c
 cgk debug
-*     write(*,*)'gk: calling dft_rdinput from sodft_aoints'
+      !write(6,*)'gk: calling dft_rdinput from sodft_aoints'
 cgk end
       call dft_rdinput(rtdb)
 cgk debug
-*     write(*,*)'gk: back from dft_rdinput from sodft_aoints'
+      !write(6,*)'gk: back from dft_rdinput from sodft_aoints'
 cgk end
 c
 c     ----- cosmo initialization ----
@@ -229,23 +229,23 @@ c
       endif
 c
 cgk debug
-*     write(*,*)'gk: !!!!!!!!!!!!!!calling int_init from sodft_aoints'
+      !write(6,*)'gk: !!!!!!!!!!!!!!calling int_init from sodft_aoints'
 *     write(*,*)'gk:  i3 = ', i3
 cgk end
       call int_init(rtdb, i3, bases)
 cgk debug
-*     write(*,*)'gk: !!!!!!!!!!!!!!back from int_init from sodft_aoints'
+      !write(6,*)'gk: !!!!!!!!!!!!!!back from int_init from sodft_aoints'
 cgk end
 c
 c     get 1-el in cache
 c
 cgk debug
-*     write(*,*)'gk: !!!!!!!!!!!calling schwartz_init from sodft_aoints'
+      !write(6,*)'gk: !!!!!!!!!!!calling schwartz_init from sodft_aoints'
 cgk end
 c     do we want Schwarz screening?
       call schwarz_init(geom, AO_bas_han)
 cgk debug
-*     write(*,*)'gk: !!!!!!!!!back from schwartz_init from sodft_aoints'
+      !write(6,*)'gk: !!!!!!!!!back from schwartz_init from sodft_aoints'
 cgk end
 c
       l1ecache=.false.
@@ -262,23 +262,23 @@ c     Build the grid.
 c
       grid_written=.false.
 cgk debug
-*     write(*,*)'gk: calling get_setquad in sodft_aoints'
-*     write(*,*)'gk:    building the grid'
+       !write(*,*)'gk: calling get_setquad in sodft_aoints'
+       !write(*,*)'gk:    building the grid'
 cgk end
       call grid_setquad(rtdb)
 cgk debug
-*     write(*,*)'gk: back from get_setquad in sodft_aoints'
+       !write(*,*)'gk: back from get_setquad in sodft_aoints'
 cgk end
 c
 c     Analyze set parameters for consistency
 c
 cgk debug
-*     write(*,*)'gk: calling dft_inpana in sodft_aoints'
-*     write(*,*)'gk:    analysing dft parameters '
+      !write(*,*)'gk: calling dft_inpana in sodft_aoints'
+      !write(*,*)'gk:    analysing dft parameters '
 cgk end
       call dft_inpana(rtdb)
 cgk debug
-*     write(*,*)'gk: back from dft_inpana in sodft_aoints'
+      !write(*,*)'gk: back from dft_inpana in sodft_aoints'
 cgk end
 c
 c     
@@ -294,20 +294,21 @@ c
 #endif
         if (inp_compare(.false., 'aoints', operation)) then
 cgk debug
-*     write(*,*)'gk: calling wrt_dft_aoints from sodft_aoints'
+      !write(6,*)'gk: calling wrt_dft_aoints from sodft_aoints'
 cgk end
          sodft_aoints = wrt_dft_aoints(rtdb)
 cgk debug
-*     write(*,*)'gk: back from from sodft_aoints'
+      !write(6,*)'gk: back from from sodft_aoints'
 cgk end
         else if(inp_compare(.false., 'grdtrc', operation)) then
            call int_terminate
            call intd_init(rtdb, i3, bases)
-           sodft_aoints = nadct_trace(rtdb,.false.,.false.)
+           sodft_aoints = nadct_trace(rtdb,.false.)
         else if(inp_compare(.false., 'nadtrc', operation)) then
            call int_terminate
            call intd_init(rtdb, i3, bases)
-           sodft_aoints = nadct_trace(rtdb,.true.,.true.)
+           sodft_aoints = nadct_trace(rtdb,.true.)
+           WRITE(*,*)"LB, back from nadct_trace"
 #ifdef GA_TRACE
       call trace_end(ga_nodeid())                            ! end trace
 #endif
@@ -323,7 +324,7 @@ c
 c     terminate integrals 
 c     
 cgk debug
-*      write(*,*)'gk: starting dft cleanup in sodft_aoints'
+       !write(6,*)'gk: starting dft cleanup in sodft_aoints'
 cgk end
       if(l1ecache) call int_1e_uncache_ga()
 cgk doing this in nadctrc, etc.
@@ -371,7 +372,7 @@ c
       call dft_pstat_print
       call util_print_pop
 cgk debug
-*     write(*,*)'gk: leaving sodft_aoints'
+      !write(6,*)'gk: leaving sodft_aoints'
 cgk end
 c
       return
diff --git a/src/nwc_columbus/aoints/egrad_trace.F b/src/nwc_columbus/aoints/egrad_trace.F
index b6739d1128..cfb48cd235 100644
--- a/src/nwc_columbus/aoints/egrad_trace.F
+++ b/src/nwc_columbus/aoints/egrad_trace.F
@@ -1,6 +1,6 @@
       subroutine egrad_trace(ibas, aodens, ninfo, info, nbft, g_force,
      &  frc_nuc, frc_kin, frc_eff, frc_2el, frc_sow, frc_sox, frc_soy,
-     &  frc_soz, frc_tot, nat, rtdb, nadct, aodensa, infoa, trans )
+     &  frc_soz, frc_tot, nat, rtdb, nadct, aodensa, infoa, asym)
       implicit none
 #include "errquit.fh"
 * #include "cint1cache.fh"
@@ -48,10 +48,10 @@
       integer ishell, mem1, max1e, lrecal, n1mx
       integer max2e, mscratch_1e, mscratch_2e, lbuf1, lscratch,
      &        max_at_bf, lsqatom
-      integer l_buf, l_scr, l_ilab, l_jlab, l_sifbuf, l_d1, l_eff, 
+      integer l_buf1, l_scr, l_ilab, l_jlab, l_sifbuf, l_d1, l_eff, 
      &        l_sifval, l_slab, l_sm, l_sym, l_map, l_b2s, 
      &        l_smin, l_smax, l_sodx, l_sody, l_sodz, l_buf2, l_scr2
-      integer k_buf, k_scr, k_ilab, k_jlab, k_sifbuf, k_d1, k_eff,
+      integer k_buf1, k_scr, k_ilab, k_jlab, k_sifbuf, k_d1, k_eff,
      &        k_sifval, k_slab, k_sm, k_sym, k_map, k_b2s, 
      &        k_smin, k_smax, k_sodx, k_sody, k_sodz, k_buf2, k_scr2
       integer sizeof_int, szlabs, numd1, sz_bf_list
@@ -73,19 +73,24 @@ c
       logical status
       INTEGER :: g_ad1, g_hd, l_asym, k_asym, l_hd, k_hd, nadx
       DOUBLE PRECISION :: nadxfl(nat,3)
-      INTEGER :: hdol ! Handle or half-drv ovlp GA
+      INTEGER :: hdol ! Handle for half-drv ovlp GA
       INTEGER :: aodensa, infoa(ninfo)
-      LOGICAL :: trans
+      LOGICAL :: asym
       INTEGER :: dims(3),chunk(3),iend(2),jstrt(3),jend(3) 
       INTEGER, PARAMETER :: istrt(2) = (/1,1/)
+      INTEGER :: l_ad1, k_ad1
+      logical ignore
 
       me = ga_nodeid()
       nproc = ga_nnodes()
 c
 cgk debug
-*      write(*,*)'gk: entered egrad_trace'
-*      write(*,*)'gk: nbft = ', nbft
-*      write(*,*)'gk: nadct = ',nadct
+      !write(6,*)'gk: entered egrad_trace'
+*     write(*,*)'gk: nbft = ', nbft
+      !write(6,*)'gk: nadct = ',nadct
+      ignore=MA_set_auto_verify(.true.)
+      ignore=MA_set_error_print(.true.)
+      ignore=MA_set_hard_fail(.true.)
 cgk end
 c     
 c     Get info about the basis sets
@@ -177,25 +182,37 @@ c     effective non spin orbit fock matrix
       g_eff = ga_create_atom_blocked(geom, ibas,
      &  'effective fock matrix')
 C LB
-c     antisymmetric transition density
-      g_ad1 = ga_create_atom_blocked(geom, ibas, 
-     &  'antisymmteric density matrix')
-c     half-derivative overlap, single derivative scratch
-      g_hd = ga_create_atom_blocked(geom, ibas,
-     &  'half-derivative overlap matrix')
-c     half-derivative overlap, all derivatives (3*# atoms)
-      dims(1) = 3*nat
-      dims(2) = nbft
-      dims(3) = nbft
-      chunk(1)= dims(1)
-      chunk(2)= -1
-      chunk(3)= -1
-      IF(.NOT. nga_create(MT_DBL,3,dims,
-     &  'half-derivative overlap GA',chunk,hdol))     
-     $  call errquit('egrad_trace: failed to create hdol GA',
-     &       3*nat*nbft*nbft,GA_ERR)
-      CALL ga_zero(hdol)
-      CALL ga_print(hdol)
+      IF (asym) THEN
+c       memory for 1e antisymmetric transition density
+        if (.not. MA_push_get(MT_DBL, n1max,'egrad_trace:ad1',
+     &     l_ad1, k_ad1))
+     $     call errquit('egrad_trace: ma failed getting ad1', n1max, 
+     &        MA_ERR)
+c       memory for 1e half-derivative overlap matrix
+        if (.not. MA_push_get(MT_DBL, n1max,'egrad_trace:hd',
+     &     l_hd, k_hd))
+     $     call errquit('egrad_trace: ma failed getting hd', n1max, 
+     &        MA_ERR)
+c       global array antisymmetric transition density
+        g_ad1 = ga_create_atom_blocked(geom, ibas, 
+     &    'antisymmteric density matrix')
+c       half-derivative overlap, single derivative scratch
+        g_hd = ga_create_atom_blocked(geom, ibas,
+     &    'half-derivative overlap matrix')
+c       half-derivative overlap, all derivatives (3*# atoms)
+        dims(1) = 3*nat
+        dims(2) = nbft
+        dims(3) = nbft
+        chunk(1)= dims(1)
+        chunk(2)= -1
+        chunk(3)= -1
+        IF(.NOT. nga_create(MT_DBL,3,dims,
+     &    'half-derivative overlap GA',chunk,hdol))     
+     $    call errquit('egrad_trace: failed to create hdol GA',
+     &         3*nat*nbft*nbft,GA_ERR)
+        CALL ga_zero(hdol)
+        !CALL ga_print(hdol)
+      ENDIF
         
 C LB
      
@@ -207,9 +224,9 @@ c       read one electron density
         itypea=0
         itypeb=7
 cgk debug
-!      write(*,*)'gk:  getting effective density'
-!      write(*,*)'gk:  calling rd1mat from egrad_trace'
-!      WRITE(*,*)"LB egrad_trace, l1rec=",l1rec,"n1max=",n1max,
+      !write(6,*)'gk:  getting effective density'
+      !write(6,*)'gk:  calling rd1mat from egrad_trace'
+      !WRITE(*,*)"LB egrad_trace, l1rec=",l1rec,"n1max=",n1max,
 !     &   "numd1s=",numd1s,"nsym=",nsym,"nmpsy=",nmpsy,"kntin=",kntin,
 !     &   "nbfs=",nbfs
 cgkd end
@@ -218,18 +235,20 @@ cgkd end
      &    int_mb(k_sym), int_mb(k_map), nsym, nmpsy, kntin, itypea, 
      &    itypeb, nbfs) 
 cgk debug
-!       write(*,*)'gk:  back from rd1mat'
-!       write(*,*)'gk: total effective density matrix:'
-!       ij=0
-!       do i=1,nbft
-!         do j=1,i
-!           write(*,'(2i4,f20.12)') i,j,dbl_mb(k_sm+ij)
-!           ij=ij+1
-!         enddo
-!       enddo
+       !write(6,*)'gk:  back from rd1mat'
+       !write(6,*)'gk: total effective density matrix:'
+       !ij=0
+       !do i=1,nbft
+       !  do j=1,i
+       !    write(*,'(2i4,f20.12)') i,j,dbl_mb(k_sm+ij)
+       !    ij=ij+1
+       !  enddo
+       !enddo
 cgk end
 c       put effective density in global arrays
         call sif2ga(g_d1,dbl_mb(k_sm),ibas,nbft)
+        write(6,*)'gk: effective 1-e density global array'
+        call ga_print(g_d1)
  
 c       get sifs effective fock matrix
         itypea=0
@@ -240,25 +259,29 @@ c       get sifs effective fock matrix
      &    itypeb, nbfs) 
 
 cgk debug
-!       write(*,*)'gk:  back from rd1mat'
-!       write(*,*)'gk: total effective fock matrix:'
-!       ij=0
-!       do i=1,nbft
-!         do j=1,i
-!           write(*,'(2i4,f20.12)') i,j,dbl_mb(k_sm+ij)
-!           ij=ij+1
-!         enddo
-!       enddo
+        !write(6,*)'gk:  back from rd1mat'
+        ! write(6,*)'gk: total effective fock matrix:'
+        ! ij=0
+        ! do i=1,nbft
+        !   do j=1,i
+        !     write(6,'(2i4,f20.12)') i,j,dbl_mb(k_sm+ij)
+        !     ij=ij+1
+        !   enddo
+        ! enddo
+        ! call util_flush(6)
 cgk end
 
 c       put effective density in global arrays
         call sif2ga(g_eff,dbl_mb(k_sm),ibas,nbft)
+        write(6,*)'gk: effective fock matrix global array'
+        call util_flush(6)
+        call ga_print(g_eff)
+        call util_flush(6)
 
-C LB
-
-c       get antisymmetric density  matrix
-!       USING MEMORY ALLOCATIONS FROM AODENS -- will this always work?
-        IF(trans) THEN
+        IF(asym)THEN
+c         get antisymmetric density  matrix
+          !WRITE(*,*)"LB, before rd1mat for asym dens, nadct", nadct
+!         USING MEMORY ALLOCATIONS FROM AODENS -- will this always work?
           itypea=2
           itypeb=9
           call rd1mat(aodensa,infoa(2),infoa(3), info, dbl_mb(k_sifbuf),
@@ -266,19 +289,16 @@ c       get antisymmetric density  matrix
      &      int_mb(k_sym), int_mb(k_map), nsym, nmpsy, kntin, itypea, 
      &      itypeb, nbfs) 
 
-!        WRITE(*,*)"LB egrad_trace, back from rd1mat for asym dens"
+          !WRITE(6,*)"LB egrad_trace, back from rd1mat for asym dens"
 
 c         put  antisymmetric density in global arrays
           call asif2ga(g_ad1,dbl_mb(k_sm),ibas,nbft)
-
-*          write(*,*)'gk: antisymmteric density matrix global array'
+          write(6,*)'gk: effective asym densitiy matrix global array'
+          call util_flush(6)
           call ga_print(g_ad1)
+          call util_flush(6)
         ENDIF
 
-*        write(*,*)'gk: effective densitiy matrix global array'
-        call ga_print(g_d1)
-*        write(*,*)'gk: effective fock matrix global array'
-        call ga_print(g_eff)
 C LB
       end if
       call ga_sync()
@@ -319,7 +339,7 @@ cgk debug
 cgk end
 
 c     buffers for one electron integral derivatives
-      if (.not. ma_push_get(mt_dbl,lbuf1,'deriv buffer',l_buf,k_buf))
+      if (.not. ma_push_get(mt_dbl,lbuf1,'deriv buffer',l_buf1,k_buf1))
      $     call errquit('egrad_trace:could not allocate buffer',lbuf1,
      &       MA_ERR)
 *      call ma_summarize_allocated_blocks()
@@ -347,7 +367,7 @@ c     local density matrix block
 
       oskel=.false.
 c     g_force does not appear to be used
-      call grad1(dbl_mb(k_buf), lbuf1, dbl_mb(k_scr), lscratch,
+      call grad1(dbl_mb(k_buf1), lbuf1, dbl_mb(k_scr), lscratch,
      $     dbl_mb(k_d1), dbl_mb(k_eff), frc_nuc,
      $     frc_kin, frc_eff, g_force,
      $     g_d1, g_eff, ibas, geom, nproc, nat, max_at_bf,
@@ -368,13 +388,15 @@ c     g_force does not appear to be used
 *     goto 1000
 
 C LB  calculate half-derivative overlap matrices
-      IF (trans) THEN
-!        ENDIF
+      !WRITE(*,*)"LB, before hdoverlap, asym=",asym
+      IF (asym) THEN
        if (.not. bas_numbf(AO_bas_han, nbf_ao)) then
            call errquit('Exiting from nadct_trace',1, BASIS_ERR)
         endif 
-        CALL hdoverlap(dbl_mb(k_buf), lbuf1, lscratch, AO_bas_han, geom,
+        !WRITE(*,*)"LB now calling hdoverlap"
+        CALL hdoverlap(dbl_mb(k_hd), lbuf1, lscratch, AO_bas_han, geom,
      &                  nproc, nat, max1e, mem1, hdol, nbft)
+        !WRITE(*,*)"LB back from hdoverlap"
 
         nadxfl=0D0
         iend(1) =nbft
@@ -398,11 +420,12 @@ C LB  calculate half-derivative overlap matrices
         ENDDO
         !CALL ga_print(hdol)
         WRITE(LUOUT,*)"nadxfl :"
-        CALL output(nadxfl,1,nat,1,3,nat,3,1)
+!        CALL output(nadxfl,1,nat,1,3,nat,3,1)
+        WRITE(LUOUT,1010)(nadxfl(i,:), i=1,nat)
         OPEN(nadx,file='nadxfl',form='formatted')
         WRITE(nadx,1010) (nadxfl(i,:), i=1,nat)
         
-1010    FORMAT (3d15.6)
+1010    FORMAT (3e15.6)
 
       ENDIF
 C LB
@@ -435,78 +458,100 @@ c     spin orbit contributions
      &      ('egrad_trace;could not allocate l_sodz',lsqatom, MA_ERR)
       if(me.eq.0) then
  
+!############# SO Density X ############
+
         itypea=2
         itypeb=11
 cgk debug
-*     write(*,*)'gk:  x spin orbit density'
+      write(6,*)'gk:  x spin orbit density'
 cgkd end
         call rd1mat(aodens, l1rec, n1max, info, dbl_mb(k_sifbuf), 
      &    int_mb(k_slab), dbl_mb(k_sifval), dbl_mb(k_sm), numd1s,
      &    int_mb(k_sym), int_mb(k_map), nsym, nmpsy, kntin, itypea, 
      &    itypeb, nbfs) 
 cgk debug
-*       write(*,*)'gk: x spin orbit density matrix matrix:'
-*       ij=0
-*       do i=1,nbft
-*         do j=1,i
-*           write(*,'(2i4,f20.12)') i,j,dbl_mb(k_sm+ij)
-*           ij=ij+1
-*         enddo
-*       enddo
+       !write(6,*)'gk: x spin orbit density matrix matrix:'
+       !ij=0
+       !do i=1,nbft
+       !  do j=1,i
+       !    write(6,'(2i4,f20.12)') i,j,dbl_mb(k_sm+ij)
+       !    ij=ij+1
+       !  enddo
+       !enddo
+       ! call util_flush(6)
 cgk end
 c       put x so effective density in global arrays
         call asif2ga(g_sod(1),dbl_mb(k_sm),ibas,nbft)
+        !CALL ga_zero(g_sod(1)) !LB DEBUG
         write(*,*)'x so effective density global array'
+        call util_flush(6)
         call ga_print(g_sod(1))
+        call util_flush(6)
+
+!############# SO Density Y ############
 
         itypea=2
         itypeb=12
 cgk debug
-*     write(*,*)'gk:  y spin orbit density'
+      write(6,*)'gk:  y spin orbit density'
 cgkd end
         call rd1mat(aodens, l1rec, n1max, info, dbl_mb(k_sifbuf), 
      &    int_mb(k_slab), dbl_mb(k_sifval), dbl_mb(k_sm), numd1s,
      &    int_mb(k_sym), int_mb(k_map), nsym, nmpsy, kntin, itypea, 
      &    itypeb, nbfs) 
 cgk debug
-*       write(*,*)'y spin orbit density matrix matrix:'
-*       ij=0
-*       do i=1,nbft
-*         do j=1,i
-*           write(*,'(2i4,f20.12)') i,j,dbl_mb(k_sm+ij)
-*           ij=ij+1
-*         enddo
-*       enddo
+       !write(6,*)'y spin orbit density matrix matrix:'
+       !ij=0
+       !do i=1,nbft
+       !  do j=1,i
+       !    write(6,'(2i4,f20.12)') i,j,dbl_mb(k_sm+ij)
+       !    ij=ij+1
+       !  enddo
+       !enddo
+       ! call util_flush(6)
 cgk end
 c       put y so effective density in global arrays
         call asif2ga(g_sod(2),dbl_mb(k_sm),ibas,nbft)
-        write(*,*)'y so effective density global array'
+        !CALL ga_zero(g_sod(2)) !LB DEBUG
+        write(6,*)'y so effective density global array'
+        call util_flush(6)
         call ga_print(g_sod(2))
+        call util_flush(6)
+
+!############# SO Density Z ############
 
         itypea=2
         itypeb=13
 cgk debug
-*     write(*,*)'gk:  z spin orbit density'
+      write(6,*)'gk:  z spin orbit density'
 cgkd end
         call rd1mat(aodens, l1rec, n1max, info, dbl_mb(k_sifbuf), 
      &    int_mb(k_slab), dbl_mb(k_sifval), dbl_mb(k_sm), numd1s,
      &    int_mb(k_sym), int_mb(k_map), nsym, nmpsy, kntin, itypea, 
      &    itypeb, nbfs) 
 cgk debug
-*       write(*,*)'gk: z spin orbit dinsity matrix matrix:'
-*       ij=0
-*       do i=1,nbft
-*         do j=1,i
-*           write(*,'(2i4,f20.12)') i,j,dbl_mb(k_sm+ij)
-*           ij=ij+1
-*         enddo
-*       enddo
+       !write(6,*)'gk: z spin orbit dinsity matrix matrix:'
+       !ij=0
+       !do i=1,nbft
+       !  do j=1,i
+       !    write(6,'(2i4,f20.12)') i,j,dbl_mb(k_sm+ij)
+       !    ij=ij+1
+       !  enddo
+       !enddo
+       ! call util_flush(6)
 cgk end
 c       put z so effective density in global arrays
         call asif2ga(g_sod(3),dbl_mb(k_sm),ibas,nbft)
-        write(*,*)'z so effective density global array'
+        !CALL ga_zero(g_sod(3)) !LB DEBUG
+        write(6,*)'z so effective density global array'
+        call util_flush(6)
         call ga_print(g_sod(3))
+        call util_flush(6)
  
+
+
+!############# SO Fock Matrix ############
+
 c       get spin orbit effective fock matrix
         itypea=1
         itypeb=35
@@ -516,37 +561,42 @@ c       get spin orbit effective fock matrix
      &    itypeb, nbfs) 
 
 cgk debug
-*       write(*,*)'gk: total spin orbit effective fock matrix:'
-*       ij=0
-*       do i=1,nbft
-*         do j=1,i
-*           write(*,'(2i4,f20.12)') i,j,dbl_mb(k_sm+ij)
-*           ij=ij+1
-*         enddo
-*       enddo
+       !write(6,*)'gk: total spin orbit effective fock matrix:'
+       !ij=0
+       !do i=1,nbft
+       !  do j=1,i
+       !    write(6,'(2i4,f20.12)') i,j,dbl_mb(k_sm+ij)
+       !    ij=ij+1
+       !  enddo
+       !enddo
+       !call util_flush(6)
 cgk end
 
 c       put effective density in global arrays
         call sif2ga(g_eff,dbl_mb(k_sm),ibas,nbft)
 
 cgk debug
-*        write(*,*)'spin orbit effective fock matrix global array'
-*        call ga_print(g_eff)
+        write(6,*)'spin orbit effective fock matrix global array'
+        call util_flush(6)
+        !call ga_zero(g_eff) ! LB DEBUG
+        call ga_print(g_eff)
+        call util_flush(6)
 cgk end
       end if
 
 cgk debug
-*      write(*,*)'gk:calling sopgrdtrc'
+      !write(6,*)'gk:calling sopgrdtrc'
 cgk end
-      call sopgrdtrc(dbl_mb(k_buf),lbuf1,dbl_mb(k_scr),lscratch,
+      call sopgrdtrc(dbl_mb(k_buf1),lbuf1,dbl_mb(k_scr),lscratch,
      & dbl_mb(k_eff),frc_sow,g_sod,g_eff,ibas,geom,nproc,nat,max_at_bf,
      & oskel,frc_sox,frc_soy,frc_soz, dbl_mb(k_sodx),dbl_mb(k_sody),
      & dbl_mb(k_sodz))
 cgk debug
-*      write(*,*)'gk:  back from sopgrdtrc'
+      !write(6,*)'gk:  back from sopgrdtrc'
 cgk end
 
       if(me.eq.0) then
+        WRITE(6,*)"          ***** Spin-Orbit Partial Gradients *****"
         write(6,2201) 'SOx gradient',' ',' ',
      $    ((frc_sox(i,j),i=1,3),j=1,nat)
         write(6,2201) 'SOy gradient',' ',' ',
@@ -559,6 +609,7 @@ cgk end
 
  2201   format(A,A,A/,1000(3(1x,E18.6),/))
 
+      ! Sum together Tr(q.Z) and -Tr(dS.F_so).
       do j=1, nat
        do i=1,3
         frc_sow(i,j)=-frc_sow(i,j)+frc_sox(i,j)+frc_soy(i,j)+
@@ -581,7 +632,7 @@ c     chop stack at first item allocated
       if (.not. MA_pop_stack(l_sodx)) call errquit
      $     ('egrad_trace: pop failed at l_sodx', 0, GA_ERR)
 
-c     jump to here of no spin orbit
+c     jump to here if no spin orbit
 
  1000 continue
 
@@ -595,9 +646,11 @@ c     jump to here of no spin orbit
       if(me.eq.0) then
         call sifo2f(aodens, aodens, 'aodens', info, aodens2, ierr)
       endif
+      !WRITE(6,*)"LB back from sifo2f aodens"
 
       l2rec = info(4)
       n2max = info(5)
+      !WRITE(6,*)"LB, n2max =",n2max
 
 c     memory for basis function to shell mapping array
       if (.not. ma_push_get(mt_dbl,nbft,'bf2shell_map',l_b2s,
@@ -611,8 +664,8 @@ c     memory for basis function to shell mapping array
      &      ('egrad_trace;could not allocate l_smax',nshell, MA_ERR)
 
       call int_mem_2e4c(max2e4c, mscr2e4c) ! blocking algorithm
-*      write(*,*)'gk:  max2e4c = ', max2e4c
-*      write(*,*)'gk:  mscr2e4c = ', mscr2e4c
+      !write(6,*)'gk:  max2e4c = ', max2e4c
+      !write(6,*)'gk:  mscr2e4c = ', mscr2e4c
       lbuf2=3*4*max2e4c
       lscr2=mscr2e4c
 
@@ -631,6 +684,7 @@ c     two electron trace
       call schwarz_tidy()
       call intd_terminate()
 
+      !WRITE(6,*)"LB, nadct=",nadct
       if(nadct) then
         do j=1, nat
          do i=1,3
@@ -648,10 +702,18 @@ c     two electron trace
       endif
 
       if(me.eq.0) then
-        write(6,2200) '2 electron energy gradient',' ',' ',
+        WRITE(6,*)"         ***** Partial Gradients *****"
+        write(6,2201) 'kinetic energy gradient',' ',' ',
+     $    ((frc_kin(i,j),i=1,3),j=1,nat)
+        write(6,2201) 'Fock gradient',' ',' ',
+     $    ((frc_eff(i,j),i=1,3),j=1,nat)
+        write(6,2201) 'Nuclear gradient',' ',' ',
+     $    ((frc_nuc(i,j),i=1,3),j=1,nat)
+        write(6,2201) 'SO gradient',' ',' ',
+     $    ((frc_sow(i,j),i=1,3),j=1,nat)
+        write(6,2201) '2 electron energy gradient',' ',' ',
      $    ((frc_2el(i,j),i=1,3),j=1,nat)
-        write(6,2200) 'total gradient',' ',' ',
-     $    ((frc_tot(i,j),i=1,3),j=1,nat)
+        WRITE(6,*)"          ***** Total Gradients *****"
         write(6,2201) 'sci total gradient',' ',' ',
      $    ((frc_tot(i,j),i=1,3),j=1,nat)
       endif
@@ -672,8 +734,14 @@ c     two electron trace
      $     ('egrad_trace: pop failed at l_d1', 0, GA_ERR)
       if (.not. MA_pop_stack(l_scr)) call errquit
      $     ('egrad_trace: pop failed at l_scr', 0, GA_ERR)
-      if (.not. MA_pop_stack(l_buf)) call errquit
-     $     ('egrad_trace: pop failed at l_buf', 0, GA_ERR)
+      if (.not. MA_pop_stack(l_buf1)) call errquit
+     $     ('egrad_trace: pop failed at l_buf1', 0, GA_ERR)
+      IF (asym) THEN
+        if (.not. MA_pop_stack(l_hd)) call errquit
+     $       ('egrad_trace: pop failed at l_hd', 0, GA_ERR)
+        if (.not. MA_pop_stack(l_ad1)) call errquit
+     $       ('egrad_trace: pop failed at l_ad1', 0, GA_ERR)
+      ENDIF
       if (.not. MA_pop_stack(l_map)) call errquit
      $     ('egrad_trace: pop failed at l_map', 0, GA_ERR)
       if (.not. MA_pop_stack(l_sym)) call errquit
@@ -705,6 +773,6 @@ c
       call ga_sync()            ! So that no nasty races can result
 c     
 cgk debug
-*     write(*,*)'gk: leaving egrad_trace at end of routine'
+      !write(6,*)'gk: leaving egrad_trace at end of routine'
 cgk end
       end
diff --git a/src/nwc_columbus/aoints/grad1.F b/src/nwc_columbus/aoints/grad1.F
index 8284acd710..0a0fb1f07f 100644
--- a/src/nwc_columbus/aoints/grad1.F
+++ b/src/nwc_columbus/aoints/grad1.F
@@ -20,7 +20,7 @@ C     now also UMP2
 C-------------------------parameters--------------------------------
       integer lbuf, lscr,
      $     g_dens,        ! density matrix (summed if ROHF, UHF)
-     $     g_wdens,       ! weighted density (Lagrangian)
+     $     g_wdens,       ! weighted density (Lagrangian) LB: Fock matrix?
      $     g_force,       ! global force array
      $     basis, geom, nproc, nat, max_at_bf, rtdb
 
@@ -69,7 +69,7 @@ c
       dobq = geom_extbq_on()
       call hf_print_set(1)
 cgk debug
-*      write(*,*)'gk: in grad1, dobq = ', dobq
+       !write(6,*)'gk: in grad1, dobq = ', dobq
 *      write(*,*)'gk: in grad1, pointforce = ', pointforce
 cgk end
 
@@ -118,17 +118,18 @@ C               shell block in atomic (D/Dw)-matrix block
 
                 nint = ( il1 - if1 + 1 ) * ( il2 - if2 + 1 )
 
-C               overlap derivatives
+C               Calculate overlap derivatives
                 call intd_1eov(basis,ish1,basis,ish2,lscr,scr,
      &               lbuf,H,idatom)
+                !WRITE(6,*)" Deriv overlap"
 
 C     Dw x S
-
+!               Multiply overlap derivatives by Fock matrix
                 if ( idatom(1) .ge. 1 ) then
 C               idatom(1).ge.0 <=> idatom(2).ge.0 (no check necessary)
                   ic = 1
                   do 28, icart = 1, 3
-                    de = 0.D0
+                    dE = 0.D0
                     do 22, ip1 = if1, il1
                       do 20, ip2 = if2, il2
                         dE = dE + wdens(ip1,ip2) * H(ic)
@@ -145,9 +146,11 @@ C               idatom(1).ge.0 <=> idatom(2).ge.0 (no check necessary)
 
 C               1el. derivatives
                 if(.not.dobq) then
+                ! Calculate KE derivatives
                 call intd_1eh1(basis,ish1,basis,ish2,lscr,scr,
      &               lbuf,H)
                 else
+                ! Calculate 1-e potential derivatives
                 call intd_1epot(basis,ish1,basis,ish2,lscr,scr,
      &               lbuf,H)
                 end if
@@ -255,7 +258,7 @@ c
       next = nxtask(-nproc,task_size)
 
 cgk debug
-*      write(*,*)'gk: leaving grad1'
+       !write(6,*)'gk: leaving grad1'
 cgk end
 
       return
diff --git a/src/nwc_columbus/aoints/int_1e_sifs.F b/src/nwc_columbus/aoints/int_1e_sifs.F
index 918061d119..92383d6827 100644
--- a/src/nwc_columbus/aoints/int_1e_sifs.F
+++ b/src/nwc_columbus/aoints/int_1e_sifs.F
@@ -111,10 +111,11 @@ c
 c
 c     ----- save ocache logical variable -----
 c
-      if(type.eq.6 .or. type.eq.7 ) then
-         ocache_save=ocache
-         ocache     =.false.
-      endif
+c     LB type is never initialized, ocache never used
+      !if(type.eq.6 .or. type.eq.7 ) then
+      !   ocache_save=ocache
+      !   ocache     =.false.
+      !endif
 c     
 c     Get info about the basis sets
 c     
@@ -429,14 +430,14 @@ cgk end
      &  fcore, ibvtyp, ibitv)
 
 cgk debug
-!      write(*,*)'gk: calling int_mom_sifs from int_1e_sifs'
+*      write(*,*)'gk: calling int_mom_sifs from int_1e_sifs'
 *      write(*,*)'gk:  mem1=', mem1
 cgk end
       call int_mom_sifs(ibas, oskel, aoints, nbft, l1rec,
      &  n1max, dbl_mb(k_sifbuf), dbl_mb(k_sifval), ninfo, info, 
      &  fcore, ibvtyp, ibitv)
 cgk debug
-!      write(*,*)'gk: back from int_so_sifs in int_1e_sifs'
+*      write(*,*)'gk: back from int_so_sifs in int_1e_sifs'
 cgk end
 c     
 c     chop stack at first item allocated
@@ -460,9 +461,10 @@ c
 c
 c     ----- restore ocache -----
 c
-      if(type.eq.6 .or. type.eq.7) then
-         ocache=ocache_save
-      endif
+c     LB type is never initialized, ocache never used
+      !if(type.eq.6 .or. type.eq.7) then
+      !   ocache=ocache_save
+      !endif
 c     
 *     if (.not.inp_compare(.false., integ_type, 'so')) then
 *        call ga_dadd(1.0d0, g_loc, 1.0d0, g, g)
diff --git a/src/nwc_columbus/aoints/int_mom_sifs.F b/src/nwc_columbus/aoints/int_mom_sifs.F
index 228bb07e94..ad8f5d1575 100644
--- a/src/nwc_columbus/aoints/int_mom_sifs.F
+++ b/src/nwc_columbus/aoints/int_mom_sifs.F
@@ -34,9 +34,11 @@ c
       integer ishell, jshell, mem1, max1e, lrecal, n1mx, maxint
       integer ilo, ihi, jlo, jhi, max1mom, mem1mom
       integer l_buf, l_scr, 
-     &        l_momx, l_momy, l_momz, l_imom, l_jmom
+     &        l_momx, l_momy, l_momz, l_imom, l_jmom,
+     &        l_dipx, l_dipy, l_dipz
       integer k_buf, k_scr,
-     &        k_momx, k_momy, k_momz, k_imom, k_jmom
+     &        k_momx, k_momy, k_momz, k_imom, k_jmom,
+     &        k_dipx, k_dipy, k_dipz
       integer noffsetx, noffsety, noffsetz
       logical odoit
       double precision q2
@@ -49,6 +51,11 @@ c
       logical osome
       character*8 blabtmp
       integer nbft
+C LB
+      integer lval                !Order  of dipole integrals
+      double precision centerl(3) !Center of dipole integrals
+      integer num_MPint           !Number of dipole integrals
+C LB
 c  
 c     sifs parameters
 c
@@ -84,7 +91,7 @@ cgk end
       
 c
 cgk debug
-*      write(*,*)'gk: **** entered int_mom_sifs'
+       !write(*,*)'gk: **** entered int_mom_sifs'
 cgk end
       basok=.false.
       odbug=.true.
@@ -122,11 +129,12 @@ cgk end
       max1mom=3*max1e
       mem1mom=3*mem1
       mem1mom=max(mem1mom,max1mom)
+      mem1mom=6*3*mem1mom !mem1mom was insufficient for int_mpolel
       maxint=nbft*nbft 
 cgk debug
-*      write(*,*)'gk: max1mom=', max1mom
-*      write(*,*)'gk: mem1mom=', mem1mom
-*      write(*,*)'gk: maxint=', maxint
+      !write(*,*)'gk: max1mom=', max1mom
+      !write(*,*)'gk: mem1mom=', mem1mom
+      !write(*,*)'gk: maxint=', maxint
 cgk end
 
 c     get memory for integral buffer
@@ -160,20 +168,42 @@ c     get memory for full bra label array
 c     get memory for full ket label array
       if (.not. MA_push_get(MT_Int,maxint,'int_mom_sifs:jmom',l_jmom,
      &        k_jmom))
-     $     call errquit('int_mom_sifs: ma failed for imom', maxint, 
+     $     call errquit('int_mom_sifs: ma failed for jmom', maxint, 
      &        MA_ERR)
+C LB For dipoles
+c     get memory for x dipole
+      if (.not. MA_push_get(MT_DBL,maxint,'int_mom_sifs:dipx',l_dipx,
+     &        k_dipx))
+     $     call errquit('int_mom_sifs: ma failed for dip x', maxint, 
+     &        MA_ERR)
+c     get memory for y dipole
+      if (.not. MA_push_get(MT_DBL,maxint,'int_mom_sifs:dipy',l_dipy,
+     &        k_dipy))
+     $     call errquit('int_mom_sifs: ma failed for dip y', maxint, 
+     &        MA_ERR)
+c     get memory for z dipole
+      if (.not. MA_push_get(MT_DBL,maxint,'int_mom_sifs:dipz',l_dipz,
+     &        k_dipx))
+     $     call errquit('int_mom_sifs: ma failed for dip z', maxint, 
+     &        MA_ERR)
+C LB
 
 c     start loop over integral types here
 c       int_type = 0, spin-orbit potential
 c       int_type = 1, linear momentum
 c       int_type = 2, angular momentum
-      do int_type=1,2
+c       int_type = 3, dipole moments
+      do int_type=1,3
+        !WRITE(*,*)"LB, starting int_type loop",int_type
 
         if(int_type.eq.1.or.int_type.eq.2) itypea=2 ! gonna do dipole
+        if(int_type.eq.3) itypea=1
+
+        !WRITE(*,*)"LB, starting int_type loop, itypea=",itypea
 
         if (0 .eq. ga_nodeid()) then
 cgk debug
-*      write(*,*)'gk: int_type = ', int_type
+       !write(*,*)'gk: int_type = ', int_type
 cgk end
 
 c          start loop over integrals here.
@@ -197,7 +227,7 @@ cgk end
 
                     if(int_type.eq.1) then
 cgk debug
-*      write(*,*)'gk: calling int_veloc'
+       !write(*,*)'gk: calling int_veloc'
 cgk end
 C LB
 !                      call int_veloc (ibas, jshell, ibas, ishell, 
@@ -207,7 +237,7 @@ C LB
                     elseif(int_type.eq.2) then
 C LB
 cgk debug
-*      write(*,*)'gk: calling int_angmom'
+       !write(*,*)'gk: calling int_angmom'
 cgk end
 C LB
 !                      call int_angmom (ibas, jshell, ibas, ishell, 
@@ -215,6 +245,17 @@ C LB
                       call int_angmom (ibas, ishell, ibas, jshell, 
      $                   mem1mom, dbl_mb(k_scr), max1mom, dbl_mb(k_buf))
 C LB
+C LB Dipoles
+                    elseif(int_type.eq.3) then
+       !write(*,*)'LB: calling int_mpolel'
+                      lval=1;
+                      centerl=0.0;!Should this be coordinate origin or
+                                  !atom center?
+                      CALL int_mpolel (ibas, ishell, ibas, jshell,
+     $                   lval, centerl, 
+     $                   mem1mom, dbl_mb(k_scr), max1mom, dbl_mb(k_buf),
+     $                   Num_MPint)
+C LB                      
                     endif
 
                     noffsetz = 0
@@ -251,12 +292,12 @@ cgk debug
 *    &                    i,j,numints+ijmap,dbl_mb(k_momz+symmap-1)
 cgk end
                          endif
-                      enddo
-                    enddo
+                      enddo ! ilo
+                    enddo ! jlo
                     numints=numints+ijmap+1
                  end if
-              end do
-           end do
+             end do ! i shell
+           end do ! j shell
 c call sifs
         endif
         call ga_sync()            ! So that no nasty races can result
@@ -274,29 +315,40 @@ cgk debug
 *         enddo
 *       enddo
         do icart = 1, 3
+          !WRITE(*,*)"LB, icart=",icart
           if(icart.eq.1) then
             kcart=k_momz
-            itypeb=0+int_type*3
+            itypeb=0+mod(int_type,3)*3
             IF(int_type.eq.1) THEN
-              integ_type='linmomz'
-            ELSE
-              integ_type='angmomz'
+              !integ_type='linmomz'
+              integ_type='linmomx'
+            ELSE IF(int_type.eq.2) THEN
+              !integ_type='angmomz'
+              integ_type='angmomx'
+            ELSE 
+              integ_type='dipmomx'
             ENDIF
           elseif(icart.eq.2) then
             kcart=k_momy
-            itypeb=1+int_type*3
+            itypeb=1+mod(int_type,3)*3
             IF(int_type.eq.1) THEN
               integ_type='linmomy'
-            ELSE
+            ELSE IF (int_type.eq.2) THEN
               integ_type='angmomy'
+            ELSE
+              integ_type='dipmomy'
             ENDIF
           elseif(icart.eq.3) then
             kcart=k_momx
-            itypeb=2+int_type*3
+            itypeb=2+mod(int_type,3)*3
             IF(int_type.eq.1) THEN
-              integ_type='linmomx'
+              !integ_type='linmomx'
+              integ_type='linmomz'
+            ELSE IF(int_type.eq.2) THEN 
+              !integ_type='angmomx'
+              integ_type='angmomz'
             ELSE
-              integ_type='angmomx'
+              integ_type='dipmomz'
             ENDIF
           endif
           symmap=0
@@ -307,8 +359,9 @@ cgk debug
               if(ibuf.eq.n1max) then
                 numtot = numtot + ibuf
 C LB
-!         WRITE(*,*)"LB: in int_mom_sifs"
-!         WRITE(*,*)"LB: calling ifew1 1 last=",last,"ibvtyp=",ibvtyp
+         !WRITE(*,*)"LB: in int_mom_sifs"
+         !WRITE(*,*)"LB: itypea,itypeb=",itypea,itypeb
+         !WRITE(*,*)"LB: calling sifew1 1 last=",last,"ibvtyp=",ibvtyp
 C LB
                 call sifew1(aoints, info, 2, ibuf, msame, 
      &            itypea, itypeb, ibvtyp, 
@@ -328,7 +381,8 @@ C LB
               symmap=symmap+1
             enddo
           enddo
-          if (icart.eq.3.and.int_type.eq.2) then
+          !if (icart.eq.3.and.int_type.eq.2) then
+          if (icart.eq.3.and.int_type.eq.3) then
             last=nomore 
           else
             last=nmsame
@@ -340,8 +394,9 @@ cgk debug
 *     write(*,*)'gk:  numtot=', numtot
 cgk end
 C LB
-!       WRITE(*,*)"LB: in int_mom_sifs"
-!       WRITE(*,*)"LB: calling sifew1 2 last=",last,"ibvtyp=",ibvtyp
+         !WRITE(*,*)"LB: in int_mom_sifs"
+         !WRITE(*,*)"LB: itypea,itypeb=",itypea,itypeb
+         !WRITE(*,*)"LB: calling sifew1 2 last=",last,"ibvtyp=",ibvtyp
 C LB
           call sifew1(aoints, info, 2, ibuf, last, 
      &      itypea, itypeb, ibvtyp, 
@@ -349,7 +404,8 @@ C LB
      &      sifbuf, nrec, ierr)
         write(6,'(a,i10,1x,a,a)') 'Wrote ',numtot, integ_type, 
      &     ' integrals to aoints'
-        enddo
+        enddo !icart
+        !!WRITE(*,*)"LB, done with icart loop"
       enddo
 cgk end
 cgk debug
@@ -359,6 +415,14 @@ cgk end
 c     
 c     chop stack at first item allocated
 c     
+C LB dipoles
+      if (.not. MA_pop_stack(l_dipz)) call errquit
+     $     ('int_mom_sifs: pop failed at l_dipz', 0, GA_ERR)
+      if (.not. MA_pop_stack(l_dipy)) call errquit
+     $     ('int_mom_sifs: pop failed at l_dipy', 0, GA_ERR)
+      if (.not. MA_pop_stack(l_dipx)) call errquit
+     $     ('int_mom_sifs: pop failed at l_dipx', 0, GA_ERR)
+C LB
       if (.not. MA_pop_stack(l_jmom)) call errquit
      $     ('int_mom_sifs: pop failed at l_jmom', 0, GA_ERR)
       if (.not. MA_pop_stack(l_imom)) call errquit
diff --git a/src/nwc_columbus/aoints/int_so_sifs.F b/src/nwc_columbus/aoints/int_so_sifs.F
index 68491d820d..bb62a93cb8 100644
--- a/src/nwc_columbus/aoints/int_so_sifs.F
+++ b/src/nwc_columbus/aoints/int_so_sifs.F
@@ -102,10 +102,11 @@ c
 c
 c     ----- save ocache logical variable -----
 c
-      if(type.eq.6 .or. type.eq.7 ) then
-         ocache_save=ocache
-         ocache     =.false.
-      endif
+c     LB type is never initialized, ocache never used
+      !if(type.eq.6 .or. type.eq.7 ) then
+      !   ocache_save=ocache
+      !   ocache     =.false.
+      !endif
 c     
 c     Get info about the basis sets
 c     
diff --git a/src/nwc_columbus/aoints/nadct_trace.F b/src/nwc_columbus/aoints/nadct_trace.F
index c965e90044..0291071837 100644
--- a/src/nwc_columbus/aoints/nadct_trace.F
+++ b/src/nwc_columbus/aoints/nadct_trace.F
@@ -1,4 +1,4 @@
-      logical function nadct_trace(rtdb, nadct, trans)
+      logical function nadct_trace(rtdb, nadct)
 c     
 c Compute the terms that go into the nonadiabatic derivative coupling
 c terms 
@@ -32,7 +32,7 @@ c This is also computing gradients apparently
 #endif
 c
       integer rtdb
-      logical nadct
+      logical nadct ! calculate transition properties
       integer me, nproc, cinfo
       logical IOLGC, oprint, oprint_time, oprint_ioinfo
       logical ldirect
@@ -57,10 +57,10 @@ c
       integer infocda(ninfmx)
       character*80 siftitsa(ntitmx)
       integer nsifta
-      LOGICAL :: trans ! is this a transition property run?
+      LOGICAL :: asym ! calculate antisymmetric nadct
 
 cgk debug
-*      write(*,*)'gk: in nadct_trace'
+      !write(6,*)'gk: in nadct_trace'
 cgk end
       nadct_trace=.true.
 c  
@@ -373,11 +373,11 @@ c
         endif
 
 cgk debug
-*     write(*,*)'gk: calling rdhcid'
+       !write(6,*)'gk: calling rdhcid'
 cgk end
         call rdhcid(aodens, infocd, nsift, siftits, nsym, nmot, nmbpsy)
 cgk debug
-!      write(*,*)'gk: back from rdhcid'
+!       write(6,*)'gk: back from rdhcid'
 !      write(*,*)'gk: nsym = ', nsym
 !      WRITE(*,*)"LB, info=",infocd
 cgk end
@@ -393,17 +393,30 @@ cgk end
      & aodens, nsym=', nsym, BASIS_ERR)
       endif 
 
-c     open aodensa
-c
-      IF (trans) THEN
+!c     open aodensa
+!c
+      !WRITE(*,*)"LB, before opening aodensa, nadct=",nadct
+      asym=.false.
+      IF (nadct) THEN
         if(me.eq.0) then
           if(ga_nodeid().eq.0) then
-            open(unit=aodensa,status='old',form='unformatted',
-     &        file='aodens.asym')
-            rewind aodens
+            INQUIRE(FILE="aodens.asym",EXIST=asym)
+            WRITE(*,*)"LB, asym =",asym
+            IF(asym) THEN
+                open(unit=aodensa,status='old',form='unformatted',
+     &             file='aodens.asym')
+                WRITE(6,*)"aodens.asym found, calculating antisymmetric
+     &NADs"
+                !rewind aodensa
+                call rdhcid(aodensa, infocda,nsifta,siftitsa,nsym,nmot,
+     &                  nmbpsy)
+                !WRITE(*,*)"LB, back from rdhcid"
+            ELSE
+                WRITE(6,*)"aodens.asym not found, not calculating
+     &antisymmetric NADs"
+            ENDIF
           endif
 
-          call rdhcid(aodensa, infocda,nsifta,siftitsa,nsym,nmot,nmbpsy)
         endif
 
         if (nmot.ne.nbf_ao) then
@@ -474,7 +487,7 @@ c     Calculate non spin-orbit energy gradient terms
 c       trace( del(h)*D + del(g)*d - del(S)*F )
 c
 cgk debug
-*     write(*,*)'gk: calling egrad_trace'
+      !write(6,*)'gk: calling egrad_trace'
 *     write(*,*)'gk:  nmot = ', nmot
 *     write(*,*)'gk:  nbf_ao = ', nbf_ao
 cgk end
@@ -482,12 +495,12 @@ cgk end
      &  g_force, dbl_mb(k_frc_nuc), dbl_mb(k_frc_kin), 
      &  dbl_mb(k_frc_fds), dbl_mb(k_frc_2el), dbl_mb(k_frc_sow),
      &  dbl_mb(k_frc_sox), dbl_mb(k_frc_soy), dbl_mb(k_frc_soz),
-     &  dbl_mb(k_force), nat, rtdb, nadct, aodensa, infocda, trans)
+     &  dbl_mb(k_force), nat, rtdb, nadct, aodensa, infocda, asym)
 cgk debug
-*     write(*,*)'gk: back from egrad_trace'
+      !write(6,*)'gk: back from egrad_trace'
 cgk end
       close(unit=aodens)
-      IF(trans) CLOSE(UNIT=aodensa)
+      IF(nadct) CLOSE(UNIT=aodensa)
 
  1000 continue
 cgk debug
diff --git a/src/nwc_columbus/aoints/rd1mat.F b/src/nwc_columbus/aoints/rd1mat.F
index 5e09082f5f..c0f23454a5 100644
--- a/src/nwc_columbus/aoints/rd1mat.F
+++ b/src/nwc_columbus/aoints/rd1mat.F
@@ -27,7 +27,7 @@ c
       parameter(nipv=2, msame=0,nmsame = 1, nomore = 2 )
       integer last, nrec, ierr
       real*8 buf(lbuf),val(nipbuf),fcore
-      double precision d1(nnmt)
+      real*8 d1(nnmt)
       integer ilab(nipv,nipbuf),sym(*),map(*)
       integer nmpsy(*)
       integer infomo(*),kntin(*)
@@ -41,22 +41,22 @@ c
       integer numd
 c
 cgk debug
-*     write(*,*)'gk: calling sifr1x from rd1mat'
-*     write(*,*)'gk: ntape = ', ntape
-*     write(*,*)'gk: itypea = ', itypea
-*     write(*,*)'gk: itypeb = ', itypeb
-*     write(*,*)'gk: nipbuf = ', nipbuf
-*     write(*,*)'gk: lbuf = ', lbuf
-*     write(*,*)'gk: nsym = ', nsym
-*     write(*,*)'gk: nnmt = ', nnmt
-*     write(*,*)'gk: nbf = ', nbf
-*     write(*,*)'gk: nmpsy(*) = ', (nmpsy(i),i=1,nsym)
-*     write(*,*)'gk: infomo(1) = ', infomo(1)
-*     write(*,*)'gk: infomo(2) = ', infomo(2)
-*     write(*,*)'gk: infomo(3) = ', infomo(3)
-*     write(*,*)'gk: infomo(4) = ', infomo(4)
-*     write(*,*)'gk: infomo(5) = ', infomo(5)
-*     write(*,*)'gk: symoff(1) = ', symoff(1)
+      !write(6,*)'gk: calling sifr1x from rd1mat'
+      !write(6,*)'gk: ntape = ', ntape
+      !write(6,*)'gk: itypea = ', itypea
+      !write(6,*)'gk: itypeb = ', itypeb
+      !write(6,*)'gk: nipbuf = ', nipbuf
+      !write(6,*)'gk: lbuf = ', lbuf
+      !write(6,*)'gk: nsym = ', nsym
+      !write(6,*)'gk: nnmt = ', nnmt
+      !write(6,*)'gk: nbf = ', nbf
+      !write(6,*)'gk: nmpsy(*) = ', (nmpsy(i),i=1,nsym)
+      !write(6,*)'gk: infomo(1) = ', infomo(1)
+      !write(6,*)'gk: infomo(2) = ', infomo(2)
+      !write(6,*)'gk: infomo(3) = ', infomo(3)
+      !write(6,*)'gk: infomo(4) = ', infomo(4)
+      !write(6,*)'gk: infomo(5) = ', infomo(5)
+      !write(6,*)'gk: symoff(1) = ', symoff(1)
 cgk end
       fcore= zero
       symoff(1)=0
@@ -76,8 +76,9 @@ cgk end
         map(i)=i
       enddo
 cgk debug
-*      write(*,*)'gk: calling sifr1x'
-*      WRITE(*,*)"LB: itypeb=",itypeb
+      !write(*,*)'gk: calling sifr1x'
+      !WRITE(*,*)"LB: itypea=",itypea
+      !WRITE(*,*)"LB: itypeb=",itypeb
 cgk end
       call sifr1x(
      1 ntape, infomo, itypea, itypeb,
@@ -87,8 +88,9 @@ cgk end
      5 lasta,lastb,   last,   nrec,
      6 ierr)
 cgk debug
-*     write(*,*)'gk: back from sifr1x in rd1mat'
-*     write(*,*)'gk:  nmpsy(1)=', nmpsy(1)
+      !write(6,*)'gk: back from sifr1x in rd1mat'
+      !WRITE(6,*)"LB ierr =",ierr
+      !write(6,*)'gk:  nmpsy(1)=', nmpsy(1)
 cgk end
       if ( ierr.ne. 0) then
         call bummer('rd1mat: from sifr1x, ierr=',ierr,faterr)
diff --git a/src/nwc_columbus/aoints/rd_d2bl.F b/src/nwc_columbus/aoints/rd_d2bl.F
index af9f619194..09e44916b1 100644
--- a/src/nwc_columbus/aoints/rd_d2bl.F
+++ b/src/nwc_columbus/aoints/rd_d2bl.F
@@ -37,29 +37,29 @@ c
 c-----------------------------------------------------
 c
 cgk debug
-!      write(*,*)'gk: before sifrd2'
-!      write(*,*)'gk:  sfile = ', sfile
-!      write(*,*)'gk:  info(1):', info(1)
-!      write(*,*)'gk:  info(2):', info(2)
-!      write(*,*)'gk:  info(3):', info(3)
-!      write(*,*)'gk:  info(4):', info(4)
-!      write(*,*)'gk:  info(5):', info(5)
-!      write(*,*)'gk:  last = ', last
+       !write(6,*)'gk: before sifrd2'
+       !write(6,*)'gk:  sfile = ', sfile
+       !write(6,*)'gk:  info(1):', info(1)
+       !write(6,*)'gk:  info(2):', info(2)
+       !write(6,*)'gk:  info(3):', info(3)
+       !write(6,*)'gk:  info(4):', info(4)
+       !write(6,*)'gk:  info(5):', info(5)
+       !write(6,*)'gk:  last = ', last
 cgk end
       call sifrd2(sfile,   info,   nipv,    iretbv,
      &            buffer,  nbuf,   last,    itypea,
      &            itypeb,  ibvtyp, vals,
      &            labs,    ibitv,  ierr)
 cgk debug
-!      write(*,*)'gk: after sifrd2'
-!      write(*,*)'in rd_d2bl, itypea = ', itypea
-!      write(*,*)'in rd_d2bl, itypeb = ', itypeb
-!      write(*,*)'in rd_d2bl, last = ', last
-!      write(*,*)'in rd_d2bl, labs(1,1) = ', labs(1,1)
-!      write(*,*)'in rd_d2bl, labs(2,1) = ', labs(2,1)
-!      write(*,*)'in rd_d2bl, labs(3,1) = ', labs(3,1)
-!      write(*,*)'in rd_d2bl, labs(4,1) = ', labs(4,1)
-!      write(*,*)'            vals(1)   = ', vals(1)
+       !write(6,*)'gk: after sifrd2'
+       !write(6,*)'in rd_d2bl, itypea = ', itypea
+       !write(6,*)'in rd_d2bl, itypeb = ', itypeb
+       !write(6,*)'in rd_d2bl, last = ', last
+       !write(6,*)'in rd_d2bl, labs(1,1) = ', labs(1,1)
+       !write(6,*)'in rd_d2bl, labs(2,1) = ', labs(2,1)
+       !write(6,*)'in rd_d2bl, labs(3,1) = ', labs(3,1)
+       !write(6,*)'in rd_d2bl, labs(4,1) = ', labs(4,1)
+       !write(6,*)'            vals(1)   = ', vals(1)
 cgk end
 c
       if (ierr.gt.0) call bummer("error in sifrd2",0,faterr)
diff --git a/src/nwc_columbus/aoints/sif2da_2e_sort.F b/src/nwc_columbus/aoints/sif2da_2e_sort.F
index 45e949dd7a..60337f7f00 100644
--- a/src/nwc_columbus/aoints/sif2da_2e_sort.F
+++ b/src/nwc_columbus/aoints/sif2da_2e_sort.F
@@ -30,8 +30,8 @@ c     local
       integer ijkl, mx_d2, sh_ijkl, ijsh, klsh, sh_ijkl_len
       integer ij_max, kl_min, mxp
       integer sizeof_int, szlabs
-      integer l_sq, l_d2, l_vb, l_lb, l_buf, l_dbg
-      integer k_sq, k_d2, k_vb, k_lb, k_buf, k_dbg
+      integer l_sq, l_d2, l_vb, l_lb, l_buf2e, l_dbg
+      integer k_sq, k_d2, k_vb, k_lb, k_buf2e, k_dbg
       integer cijkl
       logical status
       integer nipv
@@ -45,7 +45,12 @@ c     local
       integer iln, kln
 
 cgk debug
-*     write(*,*)'gk: entered sif2da_2e_sort'
+      logical ignore
+      !write(6,*)'gk: entered sif2da_2e_sort'
+      ignore=MA_set_auto_verify(.true.)
+      ignore=MA_set_error_print(.true.)
+      ignore=MA_set_hard_fail(.true.)
+
 cgk end
 
 
@@ -205,6 +210,7 @@ c     memory for the 2 electron sifs buffer
      $     k_vb)) call errquit
      &      ('sif2da_2e_sort;could not allocate l_vb',i8n2max, MA_ERR)
 
+
 c     get memory for sifs 2e labels
       sizeof_int=MA_sizeof(MT_INT, 1, MT_BYTE)
       if(sizeof_int.eq.4) then
@@ -221,28 +227,27 @@ c     get memory for sifs 2e labels
      &    nipv*szlabs, MA_ERR) 
 c     memory for the 2 electron sifs buffer
       i8l2rec=l2rec
-      if (.not. ma_push_get(mt_dbl,i8l2rec,'vals buf array',l_buf,
-     $     k_buf)) call errquit
-     &      ('sif2da_2e_sort;could not allocate l_buf',l2rec, MA_ERR)
+      if (.not. ma_push_get(mt_dbl,i8l2rec,'buf array',l_buf2e,
+     $     k_buf2e)) call errquit
+     &      ('sif2da_2e_sort;could not allocate l_buf2e',l2rec, MA_ERR)
 
-c
 c     generate array of integrals from sifs file
 c
 cgk debug
-*     write(*,*)'gk: calling sif2arr'
+      !write(6,*)'gk: calling sif2arr'
 *     open(unit=26,form='formatted')
 cgk end
       call sif2arr(aodens, dbl_mb(k_d2), mx_d2, dbl_mb(k_vb), nipv,
-     & int_mb(k_lb), dbl_mb(k_buf), info, b2s, sminb, smaxb, 
+     & int_mb(k_lb), dbl_mb(k_buf2e), info, b2s, sminb, smaxb, 
      & int_mb(k_sq), nsp, nshell, int_mb(k_dbg))
 cgk debug
-*     write(*,*)'gk: back from sif2arr'
+      !write(6,*)'gk: back from sif2arr'
 *     close(26)
 cgk end
 
 c     dump sif 2e buffers
-      if (.not. MA_pop_stack(l_buf)) call errquit
-     $     ('sif2da_2e: pop failed at l_buf', 0, GA_ERR)
+      if (.not. MA_pop_stack(l_buf2e)) call errquit
+     $     ('sif2da_2e: pop failed at l_buf2e', 0, GA_ERR)
       if (.not. MA_pop_stack(l_lb)) call errquit
      $     ('sif2da_2e: pop failed at l_lb', 0, GA_ERR)
       if (.not. MA_pop_stack(l_vb)) call errquit
@@ -259,7 +264,7 @@ cgk end
      &  frc_2el, ibas, int_mb(k_dbg))
  
 cgk debug
-*     write(*,*)'gk: in sif2da_2e_sort back for d2geri_trace'
+      !write(6,*)'gk: in sif2da_2e_sort back for d2geri_trace'
 cgk end
 
 
diff --git a/src/nwc_columbus/aoints/wrt_dft_aoints.F b/src/nwc_columbus/aoints/wrt_dft_aoints.F
index e275f97371..226407a2f2 100644
--- a/src/nwc_columbus/aoints/wrt_dft_aoints.F
+++ b/src/nwc_columbus/aoints/wrt_dft_aoints.F
@@ -487,8 +487,8 @@ cgk debug
 cgk end
 
 cgk debug
-*     write(*,*)'gk: calling int_1e_sifs'
-*     write(*,*)'gk:    mxengy=', mxengy
+!      write(*,*)'gk: calling int_1e_sifs'
+!      write(*,*)'gk:    mxengy=', mxengy
 !      write(*,*)'LB before int_1e_sifs, info=', info(1:5)
 !      WRITE(*,*)"k_map=",k_map,"szintarr=",szintarr,"nmap=",nmap
 cgk write
@@ -500,8 +500,8 @@ cgk write
      &   ninfo, info)
 
 cgk debug
-*     write(*,*)'gk: back from int_1e_sifs'
-*     write(*,*)'gk:  nbf_ao=',nbf_ao
+!      write(*,*)'gk: back from int_1e_sifs'
+!      write(*,*)'gk:  nbf_ao=',nbf_ao
 cgk write
 
 cgk debug
diff --git a/src/nwc_columbus/sifs/cdcopy.f b/src/nwc_columbus/sifs/cdcopy.f
index 91ce83621f..a3a4cc224d 100644
--- a/src/nwc_columbus/sifs/cdcopy.f
+++ b/src/nwc_columbus/sifs/cdcopy.f
@@ -31,8 +31,24 @@ c
 c        code for both increments equal to 1
 c
 20    continue
-      do 50 i = 1, n
-         dy(i) = dx(i)
+      m=mod(n,7)
+      IF(m.eq.0) goto 40
+      DO 30 i=1,m
+        dy(i)=dx(i)
+30    CONTINUE
+      IF(n.lt.7) RETURN
+40    mp1 = m+1
+      !WRITE(6,*)"LB, in cdcopy, n=",n
+      !WRITE(6,*)"dy="
+      do 50 i = mp1, n,7
+         dy(i)   = dx(i)
+         dy(i+1) = dx(i+1)
+         dy(i+2) = dx(i+2)
+         dy(i+3) = dx(i+3)
+         dy(i+4) = dx(i+4)
+         dy(i+5) = dx(i+5)
+         dy(i+6) = dx(i+6)
+         !WRITE(6,*)i, dy(i:i+6)
 50    continue
       return
       end

From 98622d4a67062db1609f7c468562f5e936d0b7d8 Mon Sep 17 00:00:00 2001
From: "lachlan.belcher" <lachlan.belcher@gmail.com>
Date: Tue, 16 Jul 2024 21:40:43 -0300
Subject: [PATCH 311/407] removing cdcopy

---
 src/nwc_columbus/sifs/GNUmakefile    | 5 ++---
 src/nwc_columbus/sifs/build_colib.sh | 2 +-
 2 files changed, 3 insertions(+), 4 deletions(-)

diff --git a/src/nwc_columbus/sifs/GNUmakefile b/src/nwc_columbus/sifs/GNUmakefile
index 1fb499db08..ea29c8e144 100644
--- a/src/nwc_columbus/sifs/GNUmakefile
+++ b/src/nwc_columbus/sifs/GNUmakefile
@@ -10,8 +10,7 @@ else
 
 OBJ_OPTIMIZE = colib1.o colib2.o colib3.o colib4.o \
 	       colib5.o colib6.o colib7.o colib8.o \
-	       colib8a.o colib9.o blaswrapper.o izero.o \
-	       cdcopy.o 
+	       colib8a.o colib9.o blaswrapper.o izero.o 
 
 endif
       LIBRARY = libnwc_columbus.a
@@ -28,7 +27,7 @@ include ../../config/makelib.h
 izero.F:
 	./build_colib.sh
 
-blaswrapper.f cdcopy.f\
+blaswrapper.f \
 colib1.f colib2.f colib3.f colib4.f \
 colib5.f colib6.f colib7.f colib8.f \
 colib8a.f colib9.f izero.F:
diff --git a/src/nwc_columbus/sifs/build_colib.sh b/src/nwc_columbus/sifs/build_colib.sh
index c9921ed122..25ad42bcde 100755
--- a/src/nwc_columbus/sifs/build_colib.sh
+++ b/src/nwc_columbus/sifs/build_colib.sh
@@ -87,7 +87,7 @@ echo yes > sifs.patched
 fi
 
 # dcopy is cursed, won't work with COLUMBUS
-sed -i -e 's/dcopy_wr/cdcopy/g' ./colib8.f
+#sed -i -e 's/dcopy_wr/cdcopy/g' ./colib8.f
 
 # SO effective density matrix has btype 35.  Needed until this change is made in COLUMBUS
 sed -i -e 's/btypmx=34/btypmx=40/g' ./colib8.f

From 34234746251f79552da4569c51aed9a2836dc069 Mon Sep 17 00:00:00 2001
From: "lachlan.belcher" <lachlan.belcher@gmail.com>
Date: Wed, 17 Jul 2024 10:00:20 -0300
Subject: [PATCH 312/407] specified USES_BLAS in sifs GNUMakefile

---
 src/nwc_columbus/sifs/GNUmakefile | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/nwc_columbus/sifs/GNUmakefile b/src/nwc_columbus/sifs/GNUmakefile
index ea29c8e144..8192c5d15e 100644
--- a/src/nwc_columbus/sifs/GNUmakefile
+++ b/src/nwc_columbus/sifs/GNUmakefile
@@ -12,6 +12,7 @@ OBJ_OPTIMIZE = colib1.o colib2.o colib3.o colib4.o \
 	       colib5.o colib6.o colib7.o colib8.o \
 	       colib8a.o colib9.o blaswrapper.o izero.o 
 
+USES_BLAS = blaswrapper.f
 endif
       LIBRARY = libnwc_columbus.a
 

From b219757e5c43e73db641c61faae94cd5c32a54eb Mon Sep 17 00:00:00 2001
From: Niri Govind <niri.govind@gmail.com>
Date: Wed, 24 Jul 2024 17:30:43 -0700
Subject: [PATCH 313/407] Fix for vem=2 in tddft gradient

---
 src/nwdft/lr_tddft_grad/tddft_gradient.F | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/nwdft/lr_tddft_grad/tddft_gradient.F b/src/nwdft/lr_tddft_grad/tddft_gradient.F
index 2794d8211b..c0966d1e84 100644
--- a/src/nwdft/lr_tddft_grad/tddft_gradient.F
+++ b/src/nwdft/lr_tddft_grad/tddft_gradient.F
@@ -169,7 +169,7 @@ c
 c     Init pstat
       call dft_pstat_init(rtdb)
 c      
-      call util_print_push
+c     call util_print_push
       call util_print_rtdb_load(rtdb,'tddft')
 c
 c     Print header
@@ -499,7 +499,7 @@ c
 c <-- MN solvation models 
 c
       call dft_pstat_print
-      call util_print_pop
+c     call util_print_pop
       return
       end
 c $Id$

From 902967bfefd73bf0c795db62a9d5c2c49b7df2f7 Mon Sep 17 00:00:00 2001
From: Niri Govind <niri.govind@gmail.com>
Date: Wed, 24 Jul 2024 20:57:15 -0700
Subject: [PATCH 314/407] New test case for vem=2

---
 .../H2COMetnl_VEMExcSSP_TDB3LYP-2.nw          |   41 +
 .../H2COMetnl_VEMExcSSP_TDB3LYP-2.out         | 5727 +++++++++++++++++
 2 files changed, 5768 insertions(+)
 create mode 100644 QA/tests/H2COMetnl_VEMExcSSP_TDB3LYP-2/H2COMetnl_VEMExcSSP_TDB3LYP-2.nw
 create mode 100644 QA/tests/H2COMetnl_VEMExcSSP_TDB3LYP-2/H2COMetnl_VEMExcSSP_TDB3LYP-2.out

diff --git a/QA/tests/H2COMetnl_VEMExcSSP_TDB3LYP-2/H2COMetnl_VEMExcSSP_TDB3LYP-2.nw b/QA/tests/H2COMetnl_VEMExcSSP_TDB3LYP-2/H2COMetnl_VEMExcSSP_TDB3LYP-2.nw
new file mode 100644
index 0000000000..07b384358d
--- /dev/null
+++ b/QA/tests/H2COMetnl_VEMExcSSP_TDB3LYP-2/H2COMetnl_VEMExcSSP_TDB3LYP-2.nw
@@ -0,0 +1,41 @@
+
+# Vertical Emission 
+
+echo 'VEM/SMD/TDDFT-B3LYP/6-311+G(d) vertical emission + SMSSP - formaldehyde in methanol'
+
+start H2COMetnl_VEMExcSSP_TDB3LYP-2
+
+geometry nocenter
+  O    0.0000000000    0.0000000000    0.6743110000
+  C    0.0000000000    0.0000000000   -0.5278530000
+  H    0.0000000000    0.9370330000   -1.1136860000
+  H    0.0000000000   -0.9370330000   -1.1136860000
+symmetry c1
+end
+
+basis
+ * library 6-311+G* 
+end
+
+dft
+ XC b3lyp
+end
+
+cosmo
+ do_cosmo_vem 2
+ solvent methanol
+end
+
+tddft
+ nroots 10
+ target 1
+ singlet
+ notriplet
+ algorithm 1
+ civecs
+ grad
+  root 1
+  solve_thresh 1d-05
+ end
+end
+task tddft gradient
diff --git a/QA/tests/H2COMetnl_VEMExcSSP_TDB3LYP-2/H2COMetnl_VEMExcSSP_TDB3LYP-2.out b/QA/tests/H2COMetnl_VEMExcSSP_TDB3LYP-2/H2COMetnl_VEMExcSSP_TDB3LYP-2.out
new file mode 100644
index 0000000000..4c0bcadaf5
--- /dev/null
+++ b/QA/tests/H2COMetnl_VEMExcSSP_TDB3LYP-2/H2COMetnl_VEMExcSSP_TDB3LYP-2.out
@@ -0,0 +1,5727 @@
+refund: UserID = niri
+refund: SLURM Job ID = 493572
+refund: Number of nodes          = 2
+refund: Number of cores per node = 36
+refund: Number of cores          = 72
+refund: Amount of time requested = 24:00
+refund: Directory = /tahoma/emsls60604/niri/nwchem-support/H2COMetnl_VEMExcSSP_TDB3LYP-2
+ 
+Processor list
+ 
+t81
+ 
+	linux-vdso.so.1 =>  (0x00007fff5e3fd000)
+	libmkl_scalapack_ilp64.so => /msc/apps/compilers/IPS_2020_U2/compilers_and_libraries_2020.2.254/linux/mkl/lib/intel64_lin/libmkl_scalapack_ilp64.so (0x00002b205ac31000)
+	libmkl_intel_ilp64.so => /msc/apps/compilers/IPS_2020_U2/compilers_and_libraries_2020.2.254/linux/mkl/lib/intel64_lin/libmkl_intel_ilp64.so (0x00002b205b564000)
+	libmkl_sequential.so => /msc/apps/compilers/IPS_2020_U2/compilers_and_libraries_2020.2.254/linux/mkl/lib/intel64_lin/libmkl_sequential.so (0x00002b205c1db000)
+	libmkl_core.so => /msc/apps/compilers/IPS_2020_U2/compilers_and_libraries_2020.2.254/linux/mkl/lib/intel64_lin/libmkl_core.so (0x00002b205dd99000)
+	libmkl_blacs_intelmpi_ilp64.so => /msc/apps/compilers/IPS_2020_U2/compilers_and_libraries_2020.2.254/linux/mkl/lib/intel64_lin/libmkl_blacs_intelmpi_ilp64.so (0x00002b206235f000)
+	libiomp5.so => /msc/apps/compilers/IPS_2020_U2/compilers_and_libraries_2020.2.254/linux/compiler/lib/intel64_lin/libiomp5.so (0x00002b20625ce000)
+	libimf.so => /msc/apps/compilers/IPS_2020_U2/compilers_and_libraries_2020.2.254/linux/compiler/lib/intel64_lin/libimf.so (0x00002b20629d4000)
+	libpthread.so.0 => /usr/lib64/libpthread.so.0 (0x00002b2063057000)
+	libm.so.6 => /usr/lib64/libm.so.6 (0x00002b2063273000)
+	libdl.so.2 => /usr/lib64/libdl.so.2 (0x00002b2063575000)
+	libmpifort.so.12 => /msc/apps/compilers/IPS_2020_U2/compilers_and_libraries_2020.2.254/linux/mpi/intel64/lib/libmpifort.so.12 (0x00002b2063779000)
+	libmpi.so.12 => /msc/apps/compilers/IPS_2020_U2/compilers_and_libraries_2020.2.254/linux/mpi/intel64/lib/release/libmpi.so.12 (0x00002b2063b38000)
+	librt.so.1 => /usr/lib64/librt.so.1 (0x00002b2064d54000)
+	libibverbs.so.1 => /usr/lib64/libibverbs.so.1 (0x00002b2064f5c000)
+	libpython3.8.so.1.0 => /cluster/apps/python/Python-3.8.1/build/lib/libpython3.8.so.1.0 (0x00002b206517b000)
+	libcrypt.so.1 => /usr/lib64/libcrypt.so.1 (0x00002b206579d000)
+	libutil.so.1 => /usr/lib64/libutil.so.1 (0x00002b20659d4000)
+	libc.so.6 => /usr/lib64/libc.so.6 (0x00002b2065bd7000)
+	libgcc_s.so.1 => /usr/lib64/libgcc_s.so.1 (0x00002b2065fa5000)
+	/lib64/ld-linux-x86-64.so.2 (0x00002b205aa0d000)
+	libintlc.so.5 => /msc/apps/compilers/IPS_2020_U2/compilers_and_libraries_2020.2.254/linux/compiler/lib/intel64_lin/libintlc.so.5 (0x00002b20661bb000)
+	libfabric.so.1 => /msc/apps/compilers/IPS_2020_U2/compilers_and_libraries_2020.2.254/linux/mpi/intel64/libfabric/lib/libfabric.so.1 (0x00002b2066433000)
+	libnl-route-3.so.200 => /usr/lib64/libnl-route-3.so.200 (0x00002b2066675000)
+	libnl-3.so.200 => /usr/lib64/libnl-3.so.200 (0x00002b20668e2000)
+	libfreebl3.so => /usr/lib64/libfreebl3.so (0x00002b2066b03000)
+[0] MPI startup(): Intel(R) MPI Library, Version 2019 Update 8  Build 20200624 (id: 4f16ad915)
+[0] MPI startup(): Copyright (C) 2003-2020 Intel Corporation.  All rights reserved.
+[0] MPI startup(): library kind: release
+[0] MPI startup(): libfabric version: 1.10.1-impi
+[0] MPI startup(): libfabric provider: mlx
+ argument  1 = H2COMetnl_VEMExcSSP_TDB3LYP-2.nw
+  NWChem w/ OpenMP: maximum threads =    1
+ 
+
+
+============================== echo of input deck ==============================
+
+# Vertical Emission
+
+echo 'VEM/SMD/TDDFT-B3LYP/6-311+G(d) vertical emission + SMSSP - formaldehyde in methanol'
+
+start H2COMetnl_VEMExcSSP_TDB3LYP-2
+
+geometry nocenter
+  O    0.0000000000    0.0000000000    0.6743110000
+  C    0.0000000000    0.0000000000   -0.5278530000
+  H    0.0000000000    0.9370330000   -1.1136860000
+  H    0.0000000000   -0.9370330000   -1.1136860000
+symmetry c1
+end
+
+basis
+ * library 6-311+G*
+end
+
+dft
+ XC b3lyp
+end
+
+cosmo
+ do_cosmo_vem 2
+ solvent methanol
+end
+
+tddft
+ nroots 10
+ target 1
+ singlet
+ notriplet
+ algorithm 1
+ civecs
+ grad
+  root 1
+  solve_thresh 1d-05
+ end
+end
+task tddft gradient
+================================================================================
+
+
+                                         
+                                         
+ 
+ 
+             Northwest Computational Chemistry Package (NWChem) 7.2.1
+             --------------------------------------------------------
+ 
+ 
+                    Environmental Molecular Sciences Laboratory
+                       Pacific Northwest National Laboratory
+                                Richland, WA 99352
+ 
+                              Copyright (c) 1994-2022
+                       Pacific Northwest National Laboratory
+                            Battelle Memorial Institute
+ 
+             NWChem is an open-source computational chemistry package
+                        distributed under the terms of the
+                      Educational Community License (ECL) 2.0
+             A copy of the license is included with this distribution
+                              in the LICENSE.TXT file
+ 
+                                  ACKNOWLEDGMENT
+                                  --------------
+
+            This software and its documentation were developed at the
+            EMSL at Pacific Northwest National Laboratory, a multiprogram
+            national laboratory, operated for the U.S. Department of Energy
+            by Battelle under Contract Number DE-AC05-76RL01830. Support
+            for this work was provided by the Department of Energy Office
+            of Biological and Environmental Research, Office of Basic
+            Energy Sciences, and the Office of Advanced Scientific Computing.
+
+
+           Job information
+           ---------------
+
+    hostname        = t81.emsl.pnl.gov
+    program         = /tahoma/emsls60604/nwchem-exec/nwchem-dev-ngovind
+    date            = Wed Jul 24 20:47:19 2024
+
+    compiled        = Wed_Jul_24_00:21:09_2024
+    source          = /home/niri/nwchem-git/tahoma/nwchem-dev-ngovind
+    nwchem branch   = 7.2.1
+    nwchem revision = nwchem_on_git-5415-g8c82c82
+    ga revision     = 5.8.0
+    use scalapack   = T
+    input           = H2COMetnl_VEMExcSSP_TDB3LYP-2.nw
+    prefix          = H2COMetnl_VEMExcSSP_TDB3LYP-2.
+    data base       = ./H2COMetnl_VEMExcSSP_TDB3LYP-2.db
+    status          = startup
+    nproc           =       36
+    time left       =     -1s
+
+
+
+           Memory information
+           ------------------
+
+    heap     =     26214396 doubles =      200.0 Mbytes
+    stack    =     26214401 doubles =      200.0 Mbytes
+    global   =     52428800 doubles =      400.0 Mbytes (distinct from heap & stack)
+    total    =    104857597 doubles =      800.0 Mbytes
+    verify   = yes
+    hardfail = no 
+
+
+           Directory information
+           ---------------------
+ 
+  0 permanent = .
+  0 scratch   = .
+ 
+ 
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+
+ Scaling coordinates for geometry "geometry" by  1.889725989
+ (inverse scale =  0.529177249)
+
+ Turning off AUTOSYM since
+ SYMMETRY directive was detected!
+ 
+
+          ------
+          auto-z
+          ------
+  Looking for out-of-plane bends
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+ 
+                             Geometry "geometry" -> ""
+                             -------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000     0.00000000     0.00000000     0.67431100
+    2 C                    6.0000     0.00000000     0.00000000    -0.52785300
+    3 H                    1.0000     0.00000000     0.93703300    -1.11368600
+    4 H                    1.0000     0.00000000    -0.93703300    -1.11368600
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      C                 12.000000
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)      31.3518897839
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000    -0.0000037795
+ 
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value
+      ----------- --------  ----- ----- ----- ----- ----- ----------
+    1 Stretch                  1     2                       1.20216
+    2 Stretch                  2     3                       1.10509
+    3 Stretch                  2     4                       1.10509
+    4 Bend                     1     2     3               122.01362
+    5 Bend                     1     2     4               122.01362
+    6 Bend                     3     2     4               115.97276
+    7 Torsion                  1     2     3     4         180.00000
+    8 Torsion                  1     2     4     3         180.00000
+    9 Torsion                  3     2     1     4         180.00000
+   10 Torsion                  1     4     2     3         180.00000
+   11 Torsion                  3     1     2     4         180.00000
+   12 Torsion                  1     3     2     4         180.00000
+ 
+ 
+            XYZ format geometry
+            -------------------
+     4
+ geometry
+ O                     0.00000000     0.00000000     0.67431100
+ C                     0.00000000     0.00000000    -0.52785300
+ H                     0.00000000     0.93703300    -1.11368600
+ H                     0.00000000    -0.93703300    -1.11368600
+ 
+ ==============================================================================
+                                internuclear distances
+ ------------------------------------------------------------------------------
+       center one      |      center two      | atomic units |  angstroms
+ ------------------------------------------------------------------------------
+    2 C                |   1 O                |     2.27176  |     1.20216
+    3 H                |   2 C                |     2.08832  |     1.10509
+    4 H                |   2 C                |     2.08832  |     1.10509
+ ------------------------------------------------------------------------------
+                         number of included internuclear distances:          3
+ ==============================================================================
+
+
+
+ ==============================================================================
+                                 internuclear angles
+ ------------------------------------------------------------------------------
+        center 1       |       center 2       |       center 3       |  degrees
+ ------------------------------------------------------------------------------
+    1 O                |   2 C                |   3 H                |   122.01
+    1 O                |   2 C                |   4 H                |   122.01
+    3 H                |   2 C                |   4 H                |   115.97
+ ------------------------------------------------------------------------------
+                            number of included internuclear angles:          3
+ ==============================================================================
+
+
+
+  warning:::::::::::::: from_environment
+  NWCHEM_BASIS_LIBRARY set to: <
+ /cluster/apps/nwchem/nwchem-master/src/basis/libraries/>
+  but file does not exist !
+  using .nwchemrc or compiled library
+
+
+ Summary of "ao basis" -> "" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ *                          6-311+G*                  on all atoms 
+
+
+ tddft_input: filename not found; default name will be used
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+                      Basis "ao basis" -> "ao basis" (cartesian)
+                      -----
+  O (Oxygen)
+  ----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  8.58850000E+03  0.001895
+  1 S  1.29723000E+03  0.014386
+  1 S  2.99296000E+02  0.070732
+  1 S  8.73771000E+01  0.240001
+  1 S  2.56789000E+01  0.594797
+  1 S  3.74004000E+00  0.280802
+ 
+  2 S  4.21175000E+01  0.113889
+  2 S  9.62837000E+00  0.920811
+  2 S  2.85332000E+00 -0.003274
+ 
+  3 P  4.21175000E+01  0.036511
+  3 P  9.62837000E+00  0.237153
+  3 P  2.85332000E+00  0.819702
+ 
+  4 S  9.05661000E-01  1.000000
+ 
+  5 P  9.05661000E-01  1.000000
+ 
+  6 S  2.55611000E-01  1.000000
+ 
+  7 P  2.55611000E-01  1.000000
+ 
+  8 S  8.45000000E-02  1.000000
+ 
+  9 P  8.45000000E-02  1.000000
+ 
+ 10 D  1.29200000E+00  1.000000
+ 
+  C (Carbon)
+  ----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  4.56324000E+03  0.001967
+  1 S  6.82024000E+02  0.015231
+  1 S  1.54973000E+02  0.076127
+  1 S  4.44553000E+01  0.260801
+  1 S  1.30290000E+01  0.616462
+  1 S  1.82773000E+00  0.221006
+ 
+  2 S  2.09642000E+01  0.114660
+  2 S  4.80331000E+00  0.919999
+  2 S  1.45933000E+00 -0.003031
+ 
+  3 P  2.09642000E+01  0.040249
+  3 P  4.80331000E+00  0.237594
+  3 P  1.45933000E+00  0.815854
+ 
+  4 S  4.83456000E-01  1.000000
+ 
+  5 P  4.83456000E-01  1.000000
+ 
+  6 S  1.45585000E-01  1.000000
+ 
+  7 P  1.45585000E-01  1.000000
+ 
+  8 S  4.38000000E-02  1.000000
+ 
+  9 P  4.38000000E-02  1.000000
+ 
+ 10 D  6.26000000E-01  1.000000
+ 
+  H (Hydrogen)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  3.38650000E+01  0.025494
+  1 S  5.09479000E+00  0.190373
+  1 S  1.15879000E+00  0.852161
+ 
+  2 S  3.25840000E-01  1.000000
+ 
+  3 S  1.02741000E-01  1.000000
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ O                          6-311+G*                10       23   5s4p1d
+ C                          6-311+G*                10       23   5s4p1d
+ H                          6-311+G*                 3        3   3s
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ O                          6-311+G*                10       23   5s4p1d
+ C                          6-311+G*                10       23   5s4p1d
+ H                          6-311+G*                 3        3   3s
+
+
+ in cosmo_initialize ...
+ calling solv_data for solv:methanol
+ 
+ solvent parameters
+ solvname_short: methanol
+ solvname_long:  methanol                           
+ dielec:       32.6130
+ dielecinf:     1.7657
+ nonaqueous SMD model solvent descriptors
+ dielec:       32.6130
+ sola:          0.4300
+ solb:          0.4700
+ solc:          0.0000
+ solg:         31.7700
+ solh:          0.0000
+ soln:          1.3288
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  32.61
+ screen = (eps-1)/(eps    )    =   0.96934
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1    0.00000000    0.00000000    1.27426302     1.520
+     2    0.00000000    0.00000000   -0.99749753     1.850
+     3    0.00000000    1.77073561   -2.10456138     1.200
+     4    0.00000000   -1.77073561   -2.10456138     1.200
+ number of segments per atom =        128
+ number of   points per atom =        128
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     80,     0 )       0
+    2 (     84,     0 )       0
+    3 (     56,     0 )       0
+    4 (     56,     0 )       0
+ number of -cosmo- surface points =      276
+ molecular surface =     53.589 angstrom**2
+ molecular volume  =     28.564 angstrom**3
+ -lineq- algorithm             =   0
+ -bem- low  level              =   3
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  8.000  1.520
+    2  6.000  1.850
+    3  1.000  1.200
+    4  1.000  1.200
+ ...... end of -cosmo- initialization ......
+
+
+ nat:                      4
+ ixmem:                   1008
+ calling mnsol_interface()
+ G(SMD-CDS) energy (kcal/mol)  =     3.734
+ SMD-CDS SASA (angstrom**2)    =    74.096
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     4
+          No. of electrons :    16
+           Alpha electrons :     8
+            Beta electrons :     8
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          AO basis - number of functions:    52
+                     number of shells:    26
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60       49           8.0       434
+          C                   0.70       49           8.0       434
+          H                   0.35       45           8.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   188
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+ 
+      Superposition of Atomic Density Guess
+      -------------------------------------
+ 
+ Sum of atomic energies:        -113.44652199
+ 
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =    -114.126279
+ 1-e energy   =    -216.079326
+ 2-e energy   =      70.601157
+ HOMO         =      -0.334438
+ LUMO         =      -0.048206
+ 
+   Time after variat. SCF:      1.2
+   Time prior to 1st pass:      1.2
+
+ Grid_pts file          = ./H2COMetnl_VEMExcSSP_TDB3LYP-2.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =  28145849
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                  46
+          Stack Space remaining (MW):       26.21            26213980
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+     COSMO gas phase
+ d= 0,ls=0.0,diis     1   -114.4464698264 -1.46D+02  2.73D-02  9.28D-01     1.2
+ d= 0,ls=0.0,diis     2   -114.1351684089  3.11D-01  1.96D-02  4.16D+00     1.2
+ d= 0,ls=0.0,diis     3   -114.5382632667 -4.03D-01  1.78D-03  2.74D-02     1.2
+ d= 0,ls=0.0,diis     4   -114.5397923292 -1.53D-03  8.36D-04  5.94D-03     1.3
+ d= 0,ls=0.0,diis     5   -114.5404138233 -6.21D-04  1.51D-04  1.09D-04     1.3
+  Resetting Diis
+ d= 0,ls=0.0,diis     6   -114.5404272986 -1.35D-05  2.15D-05  2.54D-06     1.3
+ d= 0,ls=0.0,diis     7   -114.5404275467 -2.48D-07  7.79D-06  7.49D-08     1.3
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                  46
+          Stack Space remaining (MW):       26.21            26213980
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+     COSMO solvation phase
+ d= 0,ls=0.0,diis     1   -114.5419437273 -1.52D-03  4.49D-03  6.70D-03     1.4
+ d= 0,ls=0.0,diis     2   -114.5428727237 -9.29D-04  8.77D-04  1.62D-02     1.4
+ d= 0,ls=0.0,diis     3   -114.5443216572 -1.45D-03  3.16D-04  1.91D-04     1.5
+ d= 0,ls=0.0,diis     4   -114.5443480117 -2.64D-05  7.14D-05  6.16D-06     1.5
+ d= 0,ls=0.0,diis     5   -114.5443493258 -1.31D-06  5.41D-06  7.85D-08     1.5
+ d= 0,ls=0.0,diis     6   -114.5443493348 -9.02D-09  1.74D-06  3.00D-08     1.6
+
+
+         Total DFT energy =     -114.544349334774
+      One electron energy =     -217.881270893346
+           Coulomb energy =       86.521843968944
+    Exchange-Corr. energy =      -14.715629904549
+ Nuclear repulsion energy =       31.351889783872
+
+             COSMO energy =        0.178817710305
+
+ Numeric. integr. density =       16.000000799340
+
+     Total iterative time =      0.4s
+
+
+                                COSMO-SMD solvation results
+                                ---------------------------
+ Reference for the SMD model:
+ Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378
+
+             internal energy in gas <Psi(g)|H|Psi(g)> =      -114.540427546701
+         internal energy in solvent <Psi(s)|H|Psi(s)> =      -114.537215910183
+                               delta internal energy  =         0.003211636519 (    2.02 kcal/mol)
+   total free energy in solvent <Psi(s)|H+V/2|Psi(s)> =      -114.550299348420
+ polarization energy contribution <Psi(s)|V/2|Psi(s)> =        -0.013083438237 (   -8.21 kcal/mol)
+    total free energy in solvent including G(SMD-CDS) =      -114.544349334774
+                       G(SMD-CDS) energy contribution =         0.005950013645 (    3.73 kcal/mol)
+     1 M fixed-concentration free energy of solvation =        -0.003921788073 (   -2.46 kcal/mol)
+ 
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+ 
+ Vector    1  Occ=2.000000D+00  E=-1.915866D+01
+              MO Center=  6.2D-18,  1.9D-15,  6.7D-01, r^2= 1.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.551756  1 O  s                  2      0.466321  1 O  s          
+ 
+ Vector    2  Occ=2.000000D+00  E=-1.028163D+01
+              MO Center= -3.8D-17, -1.5D-13, -5.3D-01, r^2= 2.8D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.563595  2 C  s                 25      0.459642  2 C  s          
+ 
+ Vector    3  Occ=2.000000D+00  E=-1.083891D+00
+              MO Center=  1.9D-16,  9.6D-12,  3.3D-01, r^2= 4.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.502222  1 O  s                 10      0.337581  1 O  s          
+    29      0.255810  2 C  s                  2     -0.174312  1 O  s          
+     9     -0.113734  1 O  pz                32      0.109585  2 C  pz         
+     1     -0.108591  1 O  s                 25     -0.097920  2 C  s          
+    28      0.093688  2 C  pz                33      0.089424  2 C  s          
+ 
+ Vector    4  Occ=2.000000D+00  E=-6.403652D-01
+              MO Center=  1.3D-16, -8.9D-10, -5.9D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29      0.422453  2 C  s                 33      0.324454  2 C  s          
+    10     -0.260853  1 O  s                  6     -0.242881  1 O  s          
+    25     -0.146720  2 C  s                 32     -0.136993  2 C  pz         
+    47      0.110543  3 H  s                 50      0.110543  4 H  s          
+    48      0.106052  3 H  s                 51      0.106052  4 H  s          
+ 
+ Vector    5  Occ=2.000000D+00  E=-5.061876D-01
+              MO Center= -5.0D-17, -1.4D-10, -3.6D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.310623  2 C  py                 8      0.215866  1 O  py         
+    27      0.199093  2 C  py                35      0.173763  2 C  py         
+    12      0.157249  1 O  py                 4      0.146794  1 O  py         
+    48      0.128643  3 H  s                 51     -0.128643  4 H  s          
+    47      0.116149  3 H  s                 50     -0.116149  4 H  s          
+ 
+ Vector    6  Occ=2.000000D+00  E=-4.769344D-01
+              MO Center= -2.6D-16,  4.7D-10,  4.3D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.341992  1 O  pz                10      0.317895  1 O  s          
+    32     -0.254285  2 C  pz                 5      0.242690  1 O  pz         
+    13      0.216866  1 O  pz                 6      0.192719  1 O  s          
+    28     -0.175345  2 C  pz                36     -0.124961  2 C  pz         
+    14      0.108712  1 O  s                 48      0.069142  3 H  s          
+ 
+ Vector    7  Occ=2.000000D+00  E=-4.210828D-01
+              MO Center= -1.5D-18,  1.5D-12,  2.9D-01, r^2= 9.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.354811  1 O  px                11      0.295390  1 O  px         
+    30      0.245857  2 C  px                 3      0.241143  1 O  px         
+    26      0.156413  2 C  px                34      0.154837  2 C  px         
+    43      0.068443  2 C  dxz               20     -0.041327  1 O  dxz        
+    15      0.032745  1 O  px         
+ 
+ Vector    8  Occ=2.000000D+00  E=-2.873952D-01
+              MO Center= -5.6D-18,  1.9D-10,  1.1D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.378830  1 O  py                12      0.371033  1 O  py         
+     4      0.263037  1 O  py                48     -0.176553  3 H  s          
+    51      0.176553  4 H  s                 49     -0.144643  3 H  s          
+    52      0.144643  4 H  s                 31     -0.129253  2 C  py         
+    45      0.116729  2 C  dyz               16      0.115267  1 O  py         
+ 
+ Vector    9  Occ=0.000000D+00  E=-6.103870D-02
+              MO Center=  2.3D-15, -6.6D-12, -3.0D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.559839  2 C  px                30      0.346187  2 C  px         
+    11     -0.338974  1 O  px                15     -0.303105  1 O  px         
+    38      0.283593  2 C  px                 7     -0.273517  1 O  px         
+    26      0.222078  2 C  px                 3     -0.189252  1 O  px         
+    43     -0.066894  2 C  dxz        
+ 
+ Vector   10  Occ=0.000000D+00  E= 1.794572D-02
+              MO Center= -1.1D-15, -3.0D-10, -2.6D-01, r^2= 8.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      2.280441  2 C  s                 14     -1.513908  1 O  s          
+    17      0.444421  1 O  pz                36      0.446222  2 C  pz         
+    40      0.312944  2 C  pz                29     -0.193284  2 C  s          
+    10     -0.158364  1 O  s                 33      0.122306  2 C  s          
+    49     -0.117115  3 H  s                 52     -0.117115  4 H  s          
+ 
+ Vector   11  Occ=0.000000D+00  E= 3.897546D-02
+              MO Center= -1.8D-15, -2.7D-10, -1.0D+00, r^2= 9.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      1.401440  2 C  pz                14     -1.125074  1 O  s          
+    33      0.768533  2 C  s                 37      0.290616  2 C  s          
+    10     -0.237362  1 O  s                 17      0.195829  1 O  pz         
+    49      0.143275  3 H  s                 52      0.143275  4 H  s          
+    36      0.141882  2 C  pz                 6     -0.127288  1 O  s          
+ 
+ Vector   12  Occ=0.000000D+00  E= 4.815214D-02
+              MO Center= -2.2D-17,  6.5D-10, -5.8D-01, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.484175  2 C  py                49     -0.396564  3 H  s          
+    52      0.396564  4 H  s                 16     -0.247523  1 O  py         
+    31     -0.188110  2 C  py                35     -0.166697  2 C  py         
+    48      0.091491  3 H  s                 51     -0.091491  4 H  s          
+    27     -0.090417  2 C  py                12      0.051903  1 O  py         
+ 
+ Vector   13  Occ=0.000000D+00  E= 6.873377D-02
+              MO Center= -5.6D-16, -2.2D-13, -5.4D-01, r^2= 9.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    38      1.203847  2 C  px                34     -0.443634  2 C  px         
+    30     -0.168990  2 C  px                26     -0.128904  2 C  px         
+    11      0.077017  1 O  px                15     -0.048355  1 O  px         
+ 
+ Vector   14  Occ=0.000000D+00  E= 1.445981D-01
+              MO Center=  4.6D-15, -2.7D-09, -1.3D+00, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49     -2.186424  3 H  s                 52     -2.186424  4 H  s          
+    33      2.006298  2 C  s                 37      1.766488  2 C  s          
+    40     -0.909953  2 C  pz                36     -0.858112  2 C  pz         
+    14      0.433969  1 O  s                 48     -0.236626  3 H  s          
+    51     -0.236626  4 H  s                 17      0.195717  1 O  pz         
+ 
+ Vector   15  Occ=0.000000D+00  E= 1.653872D-01
+              MO Center=  3.1D-15, -7.6D-11,  1.2D+00, r^2= 5.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.188432  1 O  pz                33      1.151754  2 C  s          
+    14     -1.091512  1 O  s                 49      0.833281  3 H  s          
+    52      0.833281  4 H  s                 37     -0.525880  2 C  s          
+    36      0.327785  2 C  pz                40     -0.273339  2 C  pz         
+    13     -0.265735  1 O  pz                10     -0.104616  1 O  s          
+ 
+ Vector   16  Occ=0.000000D+00  E= 1.840921D-01
+              MO Center= -2.6D-17,  1.9D-09, -1.6D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      1.697210  3 H  s                 52     -1.697210  4 H  s          
+    16     -1.035307  1 O  py                35     -0.689887  2 C  py         
+    12      0.505003  1 O  py                39     -0.298225  2 C  py         
+    31     -0.190880  2 C  py                 8      0.151645  1 O  py         
+     4      0.134161  1 O  py                27     -0.115580  2 C  py         
+ 
+ Vector   17  Occ=0.000000D+00  E= 2.061912D-01
+              MO Center= -2.8D-14, -1.5D-14,  4.9D-01, r^2= 7.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      1.939267  1 O  px                38     -1.061124  2 C  px         
+    11     -0.533636  1 O  px                34     -0.210166  2 C  px         
+     7     -0.145711  1 O  px                 3     -0.135029  1 O  px         
+    30      0.095087  2 C  px         
+ 
+ Vector   18  Occ=0.000000D+00  E= 2.225047D-01
+              MO Center=  5.3D-18,  1.2D-09, -2.2D-01, r^2= 8.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49     -2.173947  3 H  s                 52      2.173947  4 H  s          
+    39      2.086089  2 C  py                16     -1.894094  1 O  py         
+    35      1.500506  2 C  py                31      0.206384  2 C  py         
+    48     -0.189582  3 H  s                 51      0.189582  4 H  s          
+    27      0.164750  2 C  py                12      0.143168  1 O  py         
+ 
+ Vector   19  Occ=0.000000D+00  E= 2.563828D-01
+              MO Center=  2.0D-14,  2.8D-11,  5.8D-01, r^2= 7.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      5.608140  1 O  s                 37     -2.983829  2 C  s          
+    40     -1.622084  2 C  pz                10     -1.560599  1 O  s          
+    33     -1.369209  2 C  s                 17     -0.781763  1 O  pz         
+     6     -0.199214  1 O  s                 49      0.130594  3 H  s          
+    52      0.130594  4 H  s                 32      0.129484  2 C  pz         
+ 
+ Vector   20  Occ=0.000000D+00  E= 3.371295D-01
+              MO Center=  6.0D-15, -8.6D-11, -8.5D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      5.169343  1 O  s                 33     -3.850560  2 C  s          
+    36     -3.242026  2 C  pz                37     -1.853872  2 C  s          
+    17     -1.779428  1 O  pz                10      1.433990  1 O  s          
+    13     -1.094374  1 O  pz                48     -0.315784  3 H  s          
+    51     -0.315784  4 H  s                 29     -0.243431  2 C  s          
+ 
+ Vector   21  Occ=0.000000D+00  E= 4.667129D-01
+              MO Center=  2.0D-14, -9.4D-09, -9.7D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      2.872453  1 O  s                 33     -2.533887  2 C  s          
+    49     -2.060450  3 H  s                 52     -2.060450  4 H  s          
+    48      1.297184  3 H  s                 51      1.297184  4 H  s          
+    40     -0.949845  2 C  pz                17     -0.922444  1 O  pz         
+    37      0.860433  2 C  s                 36     -0.660073  2 C  pz         
+ 
+ Vector   22  Occ=0.000000D+00  E= 4.777051D-01
+              MO Center=  3.5D-17,  8.7D-09, -4.1D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.821661  2 C  py                48     -1.403876  3 H  s          
+    51      1.403876  4 H  s                 49      1.031238  3 H  s          
+    52     -1.031238  4 H  s                 39     -0.784402  2 C  py         
+    12     -0.426971  1 O  py                16     -0.154295  1 O  py         
+     8     -0.133538  1 O  py                31      0.104712  2 C  py         
+ 
+ Vector   23  Occ=0.000000D+00  E= 5.173371D-01
+              MO Center= -1.6D-14, -5.9D-13, -5.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.726307  2 C  px                30     -0.907089  2 C  px         
+    38     -0.645483  2 C  px                26     -0.254252  2 C  px         
+    11     -0.170433  1 O  px                15     -0.165389  1 O  px         
+    43     -0.057208  2 C  dxz                7      0.050583  1 O  px         
+    20      0.029492  1 O  dxz        
+ 
+ Vector   24  Occ=0.000000D+00  E= 6.130071D-01
+              MO Center=  4.9D-16, -4.5D-09, -8.7D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      3.437517  2 C  s                 49     -1.730840  3 H  s          
+    52     -1.730840  4 H  s                 36     -1.018846  2 C  pz         
+    37      1.006607  2 C  s                 32      0.993709  2 C  pz         
+    29     -0.744843  2 C  s                 14     -0.681077  1 O  s          
+    13      0.675794  1 O  pz                10     -0.343576  1 O  s          
+ 
+ Vector   25  Occ=0.000000D+00  E= 6.286972D-01
+              MO Center= -8.3D-19,  5.4D-09, -6.8D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      3.256119  2 C  py                49     -2.754037  3 H  s          
+    52      2.754037  4 H  s                 39      1.049077  2 C  py         
+    31     -1.034417  2 C  py                16     -1.004134  1 O  py         
+    12     -0.303534  1 O  py                27     -0.268822  2 C  py         
+    48      0.147564  3 H  s                 51     -0.147564  4 H  s          
+ 
+ Vector   26  Occ=0.000000D+00  E= 7.589285D-01
+              MO Center= -2.9D-15,  8.3D-11,  2.7D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      6.274209  2 C  s                 14     -4.234303  1 O  s          
+    17      2.187404  1 O  pz                29     -1.919419  2 C  s          
+    36      1.904385  2 C  pz                37      1.000961  2 C  s          
+    10     -0.721872  1 O  s                 32     -0.552077  2 C  pz         
+    44     -0.324450  2 C  dyy               41     -0.285065  2 C  dxx        
+ 
+ Vector   27  Occ=0.000000D+00  E= 9.942525D-01
+              MO Center= -3.9D-15,  1.5D-12,  7.0D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      4.166244  2 C  s                 14     -2.975003  1 O  s          
+    13      2.928526  1 O  pz                10     -2.371817  1 O  s          
+    36      2.097463  2 C  pz                 9     -0.673706  1 O  pz         
+    37      0.648698  2 C  s                 32      0.404027  2 C  pz         
+    46      0.385748  2 C  dzz                6      0.263635  1 O  s          
+ 
+ Vector   28  Occ=0.000000D+00  E= 1.041369D+00
+              MO Center=  2.5D-15,  2.4D-12,  6.9D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.870656  1 O  px                15     -1.201774  1 O  px         
+     7     -0.855277  1 O  px                38      0.495544  2 C  px         
+     3     -0.262251  1 O  px                30     -0.159269  2 C  px         
+    34     -0.156519  2 C  px                20      0.040373  1 O  dxz        
+ 
+ Vector   29  Occ=0.000000D+00  E= 1.061343D+00
+              MO Center=  9.7D-17, -1.1D-11,  7.1D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.992432  1 O  py                16     -1.210225  1 O  py         
+     8     -0.822532  1 O  py                39      0.605094  2 C  py         
+    35     -0.355641  2 C  py                45     -0.310230  2 C  dyz        
+     4     -0.242502  1 O  py                48      0.209213  3 H  s          
+    51     -0.209213  4 H  s                 31     -0.201584  2 C  py         
+ 
+ Vector   30  Occ=0.000000D+00  E= 1.215646D+00
+              MO Center= -3.4D-16,  2.2D-12, -5.1D-01, r^2= 7.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      1.715814  2 C  dxy               19      0.127636  1 O  dxy        
+ 
+ Vector   31  Occ=0.000000D+00  E= 1.325099D+00
+              MO Center=  3.7D-15,  2.1D-10,  6.7D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      4.543924  1 O  s                 14     -3.127636  1 O  s          
+     6     -1.605436  1 O  s                 37      1.344393  2 C  s          
+    40      0.803108  2 C  pz                36     -0.726532  2 C  pz         
+    32     -0.463877  2 C  pz                13     -0.461495  1 O  pz         
+    33     -0.456484  2 C  s                 29     -0.390988  2 C  s          
+ 
+ Vector   32  Occ=0.000000D+00  E= 1.357362D+00
+              MO Center=  8.7D-16, -2.5D-12, -3.6D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    43      1.776229  2 C  dxz               11     -0.541799  1 O  px         
+    34      0.300437  2 C  px                20     -0.245313  1 O  dxz        
+    15      0.194916  1 O  px                38     -0.128865  2 C  px         
+     7     -0.063175  1 O  px                 3     -0.055029  1 O  px         
+    30     -0.038030  2 C  px         
+ 
+ Vector   33  Occ=0.000000D+00  E= 1.488273D+00
+              MO Center= -2.5D-16, -2.8D-09, -6.3D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      2.028703  2 C  s                 48     -1.257075  3 H  s          
+    51     -1.257075  4 H  s                 44      0.970997  2 C  dyy        
+    10     -0.957452  1 O  s                 41     -0.934073  2 C  dxx        
+    49      0.556916  3 H  s                 52      0.556916  4 H  s          
+    13      0.510710  1 O  pz                14     -0.504564  1 O  s          
+ 
+ Vector   34  Occ=0.000000D+00  E= 1.530082D+00
+              MO Center=  9.9D-18,  8.9D-10, -5.4D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      1.901038  2 C  dyz               48      1.483362  3 H  s          
+    51     -1.483362  4 H  s                 35     -1.014266  2 C  py         
+    49     -0.680658  3 H  s                 52      0.680658  4 H  s          
+    39      0.331549  2 C  py                31     -0.242668  2 C  py         
+    47     -0.231906  3 H  s                 50      0.231906  4 H  s          
+ 
+ Vector   35  Occ=0.000000D+00  E= 1.902784D+00
+              MO Center=  7.9D-16, -3.5D-10, -5.9D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      2.713944  2 C  s                 14     -1.887552  1 O  s          
+    36      1.642192  2 C  pz                46      1.206145  2 C  dzz        
+    10     -1.057978  1 O  s                 17      0.816382  1 O  pz         
+    41     -0.780592  2 C  dxx               44     -0.683341  2 C  dyy        
+     9      0.618063  1 O  pz                37      0.538771  2 C  s          
+ 
+ Vector   36  Occ=0.000000D+00  E= 2.306092D+00
+              MO Center= -1.2D-16,  2.6D-08, -1.0D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.614090  3 H  s                 51      1.614090  4 H  s          
+    49     -1.526384  3 H  s                 52     -1.526384  4 H  s          
+    47     -0.976338  3 H  s                 50     -0.976338  4 H  s          
+    37      0.795780  2 C  s                 32      0.781065  2 C  pz         
+    14      0.492429  1 O  s                 28     -0.484025  2 C  pz         
+ 
+ Vector   37  Occ=0.000000D+00  E= 2.348695D+00
+              MO Center=  2.3D-19, -2.5D-08, -7.6D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      1.482287  3 H  s                 52     -1.482287  4 H  s          
+    48     -1.321452  3 H  s                 51      1.321452  4 H  s          
+    31      1.001064  2 C  py                47      0.834994  3 H  s          
+    50     -0.834994  4 H  s                 27     -0.726686  2 C  py         
+    35     -0.675667  2 C  py                39     -0.603091  2 C  py         
+ 
+ Vector   38  Occ=0.000000D+00  E= 2.596699D+00
+              MO Center= -2.3D-15,  9.8D-13, -4.7D-01, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.467387  2 C  px                26     -1.263290  2 C  px         
+    34     -0.884739  2 C  px                20     -0.432789  1 O  dxz        
+    43     -0.239919  2 C  dxz               38      0.218081  2 C  px         
+    15      0.109644  1 O  px                11      0.062330  1 O  px         
+     7     -0.039798  1 O  px                 3     -0.025714  1 O  px         
+ 
+ Vector   39  Occ=0.000000D+00  E= 2.816997D+00
+              MO Center= -1.7D-16,  1.7D-12,  6.5D-01, r^2= 4.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      1.734516  1 O  dxy               42     -0.284287  2 C  dxy        
+ 
+ Vector   40  Occ=0.000000D+00  E= 2.821817D+00
+              MO Center=  1.9D-16, -2.8D-11,  4.9D-01, r^2= 7.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.256431  2 C  s                 21     -0.831576  1 O  dyy        
+    18      0.800100  1 O  dxx               41     -0.605370  2 C  dxx        
+    14     -0.483299  1 O  s                 29      0.425749  2 C  s          
+    32      0.391843  2 C  pz                28     -0.288577  2 C  pz         
+    46     -0.277337  2 C  dzz               44     -0.268322  2 C  dyy        
+ 
+ Vector   41  Occ=0.000000D+00  E= 3.021055D+00
+              MO Center=  2.3D-15,  3.2D-09, -6.0D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      3.268749  2 C  s                 44     -1.571615  2 C  dyy        
+    14     -1.545120  1 O  s                 29      1.439498  2 C  s          
+    46     -1.343622  2 C  dzz               41     -1.234568  2 C  dxx        
+    17      0.668737  1 O  pz                47      0.527848  3 H  s          
+    50      0.527848  4 H  s                 25     -0.516939  2 C  s          
+ 
+ Vector   42  Occ=0.000000D+00  E= 3.078304D+00
+              MO Center= -2.5D-17, -2.4D-09, -7.0D-01, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.581903  2 C  py                35     -1.359481  2 C  py         
+    27     -1.151158  2 C  py                47     -0.765599  3 H  s          
+    50      0.765599  4 H  s                 48      0.629825  3 H  s          
+    51     -0.629825  4 H  s                 45     -0.561924  2 C  dyz        
+    16      0.320628  1 O  py                49      0.321744  3 H  s          
+ 
+ Vector   43  Occ=0.000000D+00  E= 3.237754D+00
+              MO Center=  8.6D-16, -3.8D-10, -5.4D-02, r^2= 8.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.857409  2 C  pz                33     -1.738104  2 C  s          
+    14      1.532860  1 O  s                 46      1.428004  2 C  dzz        
+    28     -1.125085  2 C  pz                36     -0.882245  2 C  pz         
+    29     -0.820524  2 C  s                 41      0.710645  2 C  dxx        
+     9      0.683622  1 O  pz                17     -0.612186  1 O  pz         
+ 
+ Vector   44  Occ=0.000000D+00  E= 3.307104D+00
+              MO Center=  2.5D-16,  1.9D-12,  4.9D-01, r^2= 7.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.827805  1 O  dxz               43      0.944795  2 C  dxz        
+    30      0.732328  2 C  px                11     -0.419051  1 O  px         
+    26     -0.410713  2 C  px                15      0.171419  1 O  px         
+    34     -0.170546  2 C  px         
+ 
+ Vector   45  Occ=0.000000D+00  E= 3.360551D+00
+              MO Center= -6.3D-17,  4.8D-10,  4.0D-01, r^2= 9.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.822829  1 O  dyz               45      1.185472  2 C  dyz        
+    31      0.482493  2 C  py                12     -0.449168  1 O  py         
+    49      0.343583  3 H  s                 52     -0.343583  4 H  s          
+    47      0.333169  3 H  s                 50     -0.333169  4 H  s          
+    48     -0.327347  3 H  s                 51      0.327347  4 H  s          
+ 
+ Vector   46  Occ=0.000000D+00  E= 3.765706D+00
+              MO Center= -1.2D-15,  1.5D-10,  6.0D-01, r^2= 9.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      2.609801  1 O  s                 32     -2.025375  2 C  pz         
+    13     -1.817143  1 O  pz                46     -1.363677  2 C  dzz        
+    33     -1.246329  2 C  s                 23      1.207049  1 O  dzz        
+    21     -0.633759  1 O  dyy               18     -0.585342  1 O  dxx        
+    29     -0.572865  2 C  s                 28      0.450552  2 C  pz         
+ 
+ Vector   47  Occ=0.000000D+00  E= 4.950538D+00
+              MO Center= -2.7D-15, -8.2D-13,  6.6D-01, r^2= 5.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.558723  1 O  px                 3     -1.278679  1 O  px         
+    11     -0.922149  1 O  px                15      0.442975  1 O  px         
+    38     -0.194939  2 C  px                43     -0.147568  2 C  dxz        
+    34      0.117748  2 C  px                30     -0.061513  2 C  px         
+    20     -0.047257  1 O  dxz               26      0.036288  2 C  px         
+ 
+ Vector   48  Occ=0.000000D+00  E= 4.997477D+00
+              MO Center=  4.0D-17, -1.1D-11,  6.5D-01, r^2= 5.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.583064  1 O  py                 4     -1.279048  1 O  py         
+    12     -0.972378  1 O  py                16      0.392197  1 O  py         
+    35      0.342982  2 C  py                45     -0.292916  2 C  dyz        
+    39     -0.180371  2 C  py                48     -0.138942  3 H  s          
+    51      0.138942  4 H  s                 22     -0.069448  1 O  dyz        
+ 
+ Vector   49  Occ=0.000000D+00  E= 5.544120D+00
+              MO Center=  4.7D-15, -2.1D-11,  7.5D-01, r^2= 6.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.983692  1 O  pz                10     -1.954898  1 O  s          
+    14      1.431790  1 O  s                 32      1.227274  2 C  pz         
+     5     -1.186689  1 O  pz                46      0.968815  2 C  dzz        
+     6     -0.955357  1 O  s                 21      0.758696  1 O  dyy        
+    18      0.743042  1 O  dxx               37     -0.535078  2 C  s          
+ 
+ Vector   50  Occ=0.000000D+00  E= 6.381429D+00
+              MO Center= -4.8D-16,  4.6D-11,  4.2D-01, r^2= 5.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.227346  1 O  s                 23     -1.899003  1 O  dzz        
+    18     -1.386522  1 O  dxx               21     -1.373976  1 O  dyy        
+     9      1.148885  1 O  pz                10      1.004408  1 O  s          
+    32      0.994519  2 C  pz                46      0.854741  2 C  dzz        
+     2     -0.639226  1 O  s                 14     -0.586043  1 O  s          
+ 
+ Vector   51  Occ=0.000000D+00  E= 2.638021D+01
+              MO Center=  1.4D-16,  4.7D-13, -5.2D-01, r^2= 1.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      2.572853  2 C  s                 24     -2.112682  2 C  s          
+    33     -1.152177  2 C  s                 29     -1.087339  2 C  s          
+    46      0.668561  2 C  dzz               44      0.665004  2 C  dyy        
+    41      0.646976  2 C  dxx               14      0.608581  1 O  s          
+    17     -0.262207  1 O  pz                37     -0.176994  2 C  s          
+ 
+ Vector   52  Occ=0.000000D+00  E= 5.529633D+01
+              MO Center= -2.8D-17,  1.2D-13,  6.7D-01, r^2= 7.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      2.716921  1 O  s                  1     -2.322195  1 O  s          
+     6     -1.092194  1 O  s                 23      0.614100  1 O  dzz        
+    18      0.568347  1 O  dxx               21      0.567123  1 O  dyy        
+    10     -0.467876  1 O  s                 14      0.277263  1 O  s          
+    37     -0.125635  2 C  s                 32     -0.105664  2 C  pz         
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.13894085
+
+ moments of inertia (a.u.)
+ ------------------
+          52.580104018329           0.000000000000           0.000000000000
+           0.000000000000          46.260024154175           0.000000000000
+           0.000000000000           0.000000000000           6.320079864154
+ 
+     Multipole analysis of the density
+     ---------------------------------
+ 
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000     -8.000000     -8.000000     16.000000
+ 
+     1   1 0 0      0.000000      0.000000      0.000000      0.000000
+     1   0 1 0      0.000000      0.000000      0.000000      0.000000
+     1   0 0 1     -1.337484     -0.668740     -0.668740     -0.000004
+ 
+     2   2 0 0     -8.723205     -4.361602     -4.361602      0.000000
+     2   1 1 0      0.000000      0.000000      0.000000      0.000000
+     2   1 0 1      0.000000      0.000000      0.000000      0.000000
+     2   0 2 0     -8.534907     -7.402958     -7.402958      6.271009
+     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 0 2     -9.149886    -18.484111    -18.484111     27.818335
+ 
+                                NWChem TDDFT Module
+                                -------------------
+ 
+ 
+            General Information
+            -------------------
+           No. of orbitals :     104
+            Alpha orbitals :      52
+             Beta orbitals :      52
+        Alpha frozen cores :       0
+         Beta frozen cores :       0
+     Alpha frozen virtuals :       0
+      Beta frozen virtuals :       0
+         Spin multiplicity :       1
+    Number of AO functions :      52
+        Use of symmetry is : off
+      Symmetry adaption is : off
+         Schwarz screening :  0.10D-07
+ 
+              XC Information
+              --------------
+                  B3LYP Method XC Potential
+              Hartree-Fock (Exact) Exchange   0.20          
+                 Slater Exchange Functional   0.80 local    
+             Becke 1988 Exchange Functional   0.72 non-local
+       Lee-Yang-Parr Correlation Functional   0.81          
+           VWN I RPA Correlation Functional   0.19 local    
+ 
+             TDDFT Information
+             -----------------
+          Calculation type : TDDFT             
+         Wavefunction type : Restricted singlets
+          No. of electrons :      16
+           Alpha electrons :       8
+            Beta electrons :       8
+              No. of roots :      10
+          Max subspacesize :    6000
+            Max iterations :     100
+               Target root :       1
+           Target symmetry : none
+      Symmetry restriction : off
+                 Algorithm : Incore multiple tensor contraction
+        Davidson threshold :  0.10D-03
+ in cosmo_initialize ...
+ calling solv_data for solv:methanol
+ 
+ solvent parameters
+ solvname_short: methanol
+ solvname_long:  methanol                           
+ dielec:       32.6130
+ dielecinf:     1.7657
+ nonaqueous SMD model solvent descriptors
+ dielec:       32.6130
+ sola:          0.4300
+ solb:          0.4700
+ solc:          0.0000
+ solg:         31.7700
+ solh:          0.0000
+ soln:          1.3288
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1    0.00000000    0.00000000    1.27426302     1.520
+     2    0.00000000    0.00000000   -0.99749753     1.850
+     3    0.00000000    1.77073561   -2.10456138     1.200
+     4    0.00000000   -1.77073561   -2.10456138     1.200
+ number of segments per atom =        128
+ number of   points per atom =        128
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     80,     0 )       0
+    2 (     84,     0 )       0
+    3 (     56,     0 )       0
+    4 (     56,     0 )       0
+ number of -cosmo- surface points =      276
+ molecular surface =     53.589 angstrom**2
+ molecular volume  =     28.564 angstrom**3
+ nat:                      4
+ ixmem:                   1008
+ calling mnsol_interface()
+ G(SMD-CDS) energy (kcal/mol)  =     3.734
+ SMD-CDS SASA (angstrom**2)    =    74.096
+
+ 
+            Memory Information
+            ------------------
+          Available GA space size is        1887433268 doubles
+          Available MA space size is          18869548 doubles
+          Length of a trial vector is          352
+          Estimated peak GA usage is           8682176 doubles
+          Estimated peak MA usage is             71000 doubles
+ 
+   10 smallest eigenvalue differences (eV) 
+--------------------------------------------------------
+  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
+--------------------------------------------------------
+    1    1    8    9 a        -0.287    -0.061     6.159
+    2    1    8   10 a        -0.287     0.018     8.309
+    3    1    8   11 a        -0.287     0.039     8.881
+    4    1    8   12 a        -0.287     0.048     9.131
+    5    1    8   13 a        -0.287     0.069     9.691
+    6    1    7    9 a        -0.421    -0.061     9.797
+    7    1    6    9 a        -0.477    -0.061    11.317
+    8    1    8   14 a        -0.287     0.145    11.755
+    9    1    7   10 a        -0.421     0.018    11.947
+   10    1    5    9 a        -0.506    -0.061    12.113
+--------------------------------------------------------
+
+  Entering Davidson iterations
+  Restricted singlet excited states
+
+  Iter   NTrls   NConv    DeltaV     DeltaE      Time   
+  ----  ------  ------  ---------  ---------  --------- 
+    1     10       0     0.59E+00   0.10+100        0.3
+    2     30       0     0.13E+00   0.49E-01        0.7
+    3     50       0     0.33E-01   0.93E-02        0.6
+    4     70       2     0.12E-01   0.50E-03        0.6
+    5     86       4     0.47E-02   0.65E-04        0.5
+    6     98       6     0.18E-02   0.72E-05        0.4
+    7    106       9     0.52E-03   0.78E-06        0.3
+    8    108       9     0.15E-03   0.58E-07        0.2
+    9    110      10     0.98E-04   0.42E-08        0.2
+  ----  ------  ------  ---------  ---------  --------- 
+  Convergence criterion met
+ 
+  Ground state a        -114.544349334774 a.u.
+ 
+  ----------------------------------------------------------------------------
+  Root   1 singlet a              0.154706085 a.u.                4.2098 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y -0.00000   Z -0.00000
+     Transition Moments   XX  0.00000  XY -0.66579  XZ -0.00000
+     Transition Moments   YY  0.00000  YZ -0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000087
+     Magnetic Dipole                               0.0000020390
+     Total Oscillator Strength                     0.0000020477
+ 
+     Occ.    8  a   ---  Virt.    9  a   -0.99796 X
+     Occ.    8  a   ---  Virt.   13  a    0.05286 X
+  ----------------------------------------------------------------------------
+  Root   2 singlet a              0.264261787 a.u.                7.1909 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y  0.13078   Z  0.00000
+     Transition Moments   XX -0.00000  XY  0.00000  XZ  0.00000
+     Transition Moments   YY -0.00000  YZ -1.69506  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0030133036
+     Electric Quadrupole                           0.0000002824
+     Magnetic Dipole                               0.0000010856
+     Total Oscillator Strength                     0.0030146715
+ 
+     Occ.    8  a   ---  Virt.   10  a    0.99290 X
+     Occ.    8  a   ---  Virt.   11  a    0.10815 X
+  ----------------------------------------------------------------------------
+  Root   3 singlet a              0.289066440 a.u.                7.8659 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y -0.54100   Z -0.00000
+     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
+     Transition Moments   YY  0.00000  YZ  0.81903  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0564021028
+     Electric Quadrupole                           0.0000000863
+     Magnetic Dipole                               0.0000002896
+     Total Oscillator Strength                     0.0564024787
+ 
+     Occ.    8  a   ---  Virt.   10  a   -0.10880 X
+     Occ.    8  a   ---  Virt.   11  a    0.99325 X
+  ----------------------------------------------------------------------------
+  Root   4 singlet a              0.298273172 a.u.                8.1164 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y -0.00000   Z  0.52323
+     Transition Moments   XX -0.14268  XY -0.00000  XZ  0.00000
+     Transition Moments   YY -0.92026  YZ  0.00000  ZZ -0.51387
+     Dipole Oscillator Strength                    0.0544382199
+     Electric Quadrupole                           0.0000000214
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0544382412
+ 
+     Occ.    8  a   ---  Virt.   12  a   -0.99804 X
+  ----------------------------------------------------------------------------
+  Root   5 singlet a              0.315941880 a.u.                8.5972 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y -0.00000   Z  0.00000
+     Transition Moments   XX -0.00000  XY  0.15037  XZ  0.00000
+     Transition Moments   YY -0.00000  YZ -0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000038
+     Magnetic Dipole                               0.0000000074
+     Total Oscillator Strength                     0.0000000112
+ 
+     Occ.    8  a   ---  Virt.    9  a    0.05168 X
+     Occ.    8  a   ---  Virt.   13  a    0.99757 X
+  ----------------------------------------------------------------------------
+  Root   6 singlet a              0.348640008 a.u.                9.4870 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.03612   Y  0.00000   Z -0.00000
+     Transition Moments   XX  0.00000  XY  0.00000  XZ -1.14327
+     Transition Moments   YY -0.00000  YZ -0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0003033028
+     Electric Quadrupole                           0.0000002950
+     Magnetic Dipole                               0.0000074136
+     Total Oscillator Strength                     0.0003110114
+ 
+     Occ.    6  a   ---  Virt.    9  a   -0.99605 X
+     Occ.    6  a   ---  Virt.   13  a    0.05075 X
+  ----------------------------------------------------------------------------
+  Root   7 singlet a              0.359542344 a.u.                9.7836 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y -0.00000   Z  0.76803
+     Transition Moments   XX -0.62247  XY  0.00000  XZ -0.00000
+     Transition Moments   YY  0.29088  YZ  0.00000  ZZ  0.85296
+     Dipole Oscillator Strength                    0.1413871769
+     Electric Quadrupole                           0.0000001372
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.1413873141
+ 
+     Occ.    4  a   ---  Virt.   10  a    0.06044 X
+     Occ.    5  a   ---  Virt.   12  a    0.06016 X
+     Occ.    5  a   ---  Virt.   16  a    0.07320 X
+     Occ.    6  a   ---  Virt.   20  a   -0.07252 X
+     Occ.    7  a   ---  Virt.    9  a    0.93451 X
+     Occ.    7  a   ---  Virt.    9  a   -0.09259 Y
+     Occ.    7  a   ---  Virt.   13  a    0.06030 X
+     Occ.    8  a   ---  Virt.   16  a    0.30894 X
+     Occ.    8  a   ---  Virt.   22  a   -0.08181 X
+  ----------------------------------------------------------------------------
+  Root   8 singlet a              0.371931532 a.u.               10.1208 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y -0.00000   Z  0.00000
+     Transition Moments   XX  0.00000  XY -0.60466  XZ -0.00000
+     Transition Moments   YY -0.00000  YZ  0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000001002
+     Magnetic Dipole                               0.0000013037
+     Total Oscillator Strength                     0.0000014039
+ 
+     Occ.    5  a   ---  Virt.    9  a    0.99595 X
+     Occ.    5  a   ---  Virt.   13  a   -0.06208 X
+  ----------------------------------------------------------------------------
+  Root   9 singlet a              0.398049223 a.u.               10.8315 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00000   Y  0.58876   Z  0.00000
+     Transition Moments   XX  0.00000  XY -0.00000  XZ  0.00000
+     Transition Moments   YY  0.00000  YZ -0.96604  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0919862614
+     Electric Quadrupole                           0.0000003134
+     Magnetic Dipole                               0.0000040032
+     Total Oscillator Strength                     0.0919905780
+ 
+     Occ.    8  a   ---  Virt.   14  a   -0.89906 X
+     Occ.    8  a   ---  Virt.   15  a   -0.43085 X
+  ----------------------------------------------------------------------------
+  Root  10 singlet a              0.398394087 a.u.               10.8409 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.53701   Y  0.00000   Z -0.00000
+     Transition Moments   XX -0.00000  XY -0.00000  XZ -0.12034
+     Transition Moments   YY  0.00000  YZ -0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0765933326
+     Electric Quadrupole                           0.0000000049
+     Magnetic Dipole                               0.0000000012
+     Total Oscillator Strength                     0.0765933386
+ 
+     Occ.    7  a   ---  Virt.   10  a    0.99532 X
+     Occ.    7  a   ---  Virt.   11  a    0.07958 X
+ 
+              Target root =      1
+          Target symmetry = none
+      Ground state energy =   -114.544349334774
+        Excitation energy =      0.154706085343
+     Excited state energy =   -114.389643249431
+ 
+  stored tddft:energy   -114.389643249431     
+ fn_civecs: 
+ ./H2COMetnl_VEMExcSSP_TDB3LYP-2.civecs_singlet                                 
+                                                                                
+                                                                                
+                    
+  open iostat                      0
+
+  CI vectors are stored in ./H2COMetnl_VEMExcSSP_TDB3LYP-2.
+ 
+ 
+                           NWChem TDDFT Gradient Module
+                           ----------------------------
+ 
+ 
+ ./H2COMetnl_VEMExcSSP_TDB3LYP-2.civecs_singlet                                 
+                                                                                
+                                                                                
+                   
+ in cosmo_initialize ...
+ calling solv_data for solv:methanol
+ 
+ solvent parameters
+ solvname_short: methanol
+ solvname_long:  methanol                           
+ dielec:       32.6130
+ dielecinf:     1.7657
+ nonaqueous SMD model solvent descriptors
+ dielec:       32.6130
+ sola:          0.4300
+ solb:          0.4700
+ solc:          0.0000
+ solg:         31.7700
+ solh:          0.0000
+ soln:          1.3288
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1    0.00000000    0.00000000    1.27426302     1.520
+     2    0.00000000    0.00000000   -0.99749753     1.850
+     3    0.00000000    1.77073561   -2.10456138     1.200
+     4    0.00000000   -1.77073561   -2.10456138     1.200
+ number of segments per atom =        128
+ number of   points per atom =        128
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     80,     0 )       0
+    2 (     84,     0 )       0
+    3 (     56,     0 )       0
+    4 (     56,     0 )       0
+ number of -cosmo- surface points =      276
+ molecular surface =     53.589 angstrom**2
+ molecular volume  =     28.564 angstrom**3
+ nat:                      4
+ ixmem:                   1008
+ calling mnsol_interface()
+ G(SMD-CDS) energy (kcal/mol)  =     3.734
+ SMD-CDS SASA (angstrom**2)    =    74.096
+
+ Calculated gradients of:
+ Number of Singlet roots   1
+ Singlet roots    1 
+ 
+ Start at time  cpu:        5.4s  wall:        5.4s
+ 
+ nroot:                      1
+TDDFT Energy Check(  1) =       0.15470608535806
+
+
+Iterative solution of linear equations
+  No. of variables      352
+  No. of equations        1
+  Maximum subspace       40
+        Iterations      250
+       Convergence  1.0D-05
+        Start time      5.8
+
+
+   iter   nsub   residual    time
+   ----  ------  --------  ---------
+     1      1    6.60D-01       5.9
+     2      2    2.05D-02       6.0
+     3      3    4.82D-03       6.1
+     4      4    5.28D-04       6.2
+     5      5    9.98D-05       6.3
+     6      6    8.15D-06       6.4
+ 
+     Multipole analysis of the density
+     ---------------------------------
+ 
+     L   x y z        total
+     -   - - -        -----
+     0   0 0 0     -0.000000
+ 
+     1   1 0 0     -0.000000
+     1   0 1 0      0.000000
+     1   0 0 1     -0.971378
+ 
+     2   2 0 0    -10.554947
+     2   1 1 0      0.000000
+     2   1 0 1      0.000000
+     2   0 2 0     -7.438947
+     2   0 1 1     -0.000000
+     2   0 0 2     -9.000802
+ 
+ 
+     No. of electrons (tr(P*S)):     0.1600000E+02
+ 
+
+                          COSMO-VEM solvation results
+                          ---------------------------
+ Reference for the VEM model:
+ Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.;
+ Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143
+
+ excitation spectrum data:  GS = initial state, ES = final state
+ iteration #1
+ (1)          GS equilibrium total free energy =      -114.5502993484
+ (2)               GS polarization free energy =        -0.0130834382 (   -0.3560 eV)
+ (3)                 GSRF ES total free energy =      -114.3955932631
+ (4)          GSRF ES polarization free energy =        -0.0052029291 (   -0.1416 eV)
+ (5)          GSRF excitation energy (3) - (1) =         0.1547060853 (    4.2098 eV)
+ (6)                cGSRF ES total free energy =      -114.4002680349
+ (7)         cGSRF ES polarization free energy =        -0.0098777010 (   -0.2688 eV)
+ (8)        fast polarization component of (7) =        -0.0098777010 (   -0.2688 eV)
+ (9)                 1/2 * delV * delQdyn term =        -0.0046747719 (   -0.1272 eV)
+ (10)        cGSRF excitation energy (6) - (1) =         0.1500313135 (    4.0826 eV)
+ 
+ TDDFT Gradient time  cpu:        1.4s  wall:        1.4s
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ O                          6-311+G*                10       23   5s4p1d
+ C                          6-311+G*                10       23   5s4p1d
+ H                          6-311+G*                 3        3   3s
+
+
+ in cosmo_initialize ...
+ calling solv_data for solv:methanol
+ 
+ solvent parameters
+ solvname_short: methanol
+ solvname_long:  methanol                           
+ dielec:       32.6130
+ dielecinf:     1.7657
+ nonaqueous SMD model solvent descriptors
+ dielec:       32.6130
+ sola:          0.4300
+ solb:          0.4700
+ solc:          0.0000
+ solg:         31.7700
+ solh:          0.0000
+ soln:          1.3288
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  32.61
+ screen = (eps-1)/(eps    )    =   0.96934
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1    0.00000000    0.00000000    1.27426302     1.520
+     2    0.00000000    0.00000000   -0.99749753     1.850
+     3    0.00000000    1.77073561   -2.10456138     1.200
+     4    0.00000000   -1.77073561   -2.10456138     1.200
+ number of segments per atom =        128
+ number of   points per atom =        128
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     80,     0 )       0
+    2 (     84,     0 )       0
+    3 (     56,     0 )       0
+    4 (     56,     0 )       0
+ number of -cosmo- surface points =      276
+ molecular surface =     53.589 angstrom**2
+ molecular volume  =     28.564 angstrom**3
+ -lineq- algorithm             =   0
+ -bem- low  level              =   3
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  8.000  1.520
+    2  6.000  1.850
+    3  1.000  1.200
+    4  1.000  1.200
+ ...... end of -cosmo- initialization ......
+
+
+ nat:                      4
+ ixmem:                   1008
+ calling mnsol_interface()
+ G(SMD-CDS) energy (kcal/mol)  =     3.734
+ SMD-CDS SASA (angstrom**2)    =    74.096
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     4
+          No. of electrons :    16
+           Alpha electrons :     8
+            Beta electrons :     8
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          AO basis - number of functions:    52
+                     number of shells:    26
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60       49           8.0       434
+          C                   0.70       49           8.0       434
+          H                   0.35       45           8.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   188
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:      6.9
+   Time prior to 1st pass:      6.9
+
+ Grid_pts file          = ./H2COMetnl_VEMExcSSP_TDB3LYP-2.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =  28145849
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                 230
+          Stack Space remaining (MW):       26.21            26213980
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+     COSMO solvation phase
+ d= 0,ls=0.0          1   -114.5404087448 -1.46D+02  0.00D+00               6.9
+ d= 0,ls=0.0          2   -114.5404087448  0.00D+00  0.00D+00               6.9
+
+
+         Total DFT energy =     -114.540408744752
+      One electron energy =     -217.835553370566
+           Coulomb energy =       86.521253456960
+    Exchange-Corr. energy =      -14.715570316232
+ Nuclear repulsion energy =       31.351889783872
+
+             COSMO energy =        0.137571701214
+
+ Numeric. integr. density =       16.000000799352
+
+     Total iterative time =      0.1s
+
+
+ 
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+ 
+ Vector    1  Occ=2.000000D+00  E=-1.914917D+01
+              MO Center=  6.2D-18,  1.9D-15,  6.7D-01, r^2= 1.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.551756  1 O  s                  2      0.466321  1 O  s          
+ 
+ Vector    2  Occ=2.000000D+00  E=-1.028680D+01
+              MO Center= -3.8D-17, -1.5D-13, -5.3D-01, r^2= 2.8D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.563595  2 C  s                 25      0.459642  2 C  s          
+ 
+ Vector    3  Occ=2.000000D+00  E=-1.078655D+00
+              MO Center=  1.9D-16,  9.6D-12,  3.3D-01, r^2= 4.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.502222  1 O  s                 10      0.337581  1 O  s          
+    29      0.255810  2 C  s                  2     -0.174312  1 O  s          
+     9     -0.113734  1 O  pz                32      0.109585  2 C  pz         
+     1     -0.108591  1 O  s                 25     -0.097920  2 C  s          
+    28      0.093688  2 C  pz                33      0.089424  2 C  s          
+ 
+ Vector    4  Occ=2.000000D+00  E=-6.439524D-01
+              MO Center=  1.3D-16, -8.9D-10, -5.9D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29      0.422453  2 C  s                 33      0.324454  2 C  s          
+    10     -0.260853  1 O  s                  6     -0.242881  1 O  s          
+    25     -0.146720  2 C  s                 32     -0.136993  2 C  pz         
+    47      0.110543  3 H  s                 50      0.110543  4 H  s          
+    48      0.106052  3 H  s                 51      0.106052  4 H  s          
+ 
+ Vector    5  Occ=2.000000D+00  E=-5.053072D-01
+              MO Center= -5.0D-17, -1.4D-10, -3.6D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.310623  2 C  py                 8      0.215866  1 O  py         
+    27      0.199093  2 C  py                35      0.173763  2 C  py         
+    12      0.157249  1 O  py                 4      0.146794  1 O  py         
+    48      0.128643  3 H  s                 51     -0.128643  4 H  s          
+    47      0.116149  3 H  s                 50     -0.116149  4 H  s          
+ 
+ Vector    6  Occ=2.000000D+00  E=-4.701311D-01
+              MO Center= -2.6D-16,  4.7D-10,  4.3D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.341992  1 O  pz                10      0.317895  1 O  s          
+    32     -0.254285  2 C  pz                 5      0.242690  1 O  pz         
+    13      0.216866  1 O  pz                 6      0.192719  1 O  s          
+    28     -0.175345  2 C  pz                36     -0.124961  2 C  pz         
+    14      0.108712  1 O  s                 48      0.069142  3 H  s          
+ 
+ Vector    7  Occ=2.000000D+00  E=-4.191825D-01
+              MO Center= -8.9D-17,  1.5D-12,  2.9D-01, r^2= 9.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.354811  1 O  px                11      0.295390  1 O  px         
+    30      0.245857  2 C  px                 3      0.241143  1 O  px         
+    26      0.156413  2 C  px                34      0.154837  2 C  px         
+    43      0.068443  2 C  dxz               20     -0.041327  1 O  dxz        
+    15      0.032745  1 O  px         
+ 
+ Vector    8  Occ=2.000000D+00  E=-2.803960D-01
+              MO Center= -5.6D-18,  1.9D-10,  1.1D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.378830  1 O  py                12      0.371033  1 O  py         
+     4      0.263037  1 O  py                48     -0.176553  3 H  s          
+    51      0.176553  4 H  s                 49     -0.144643  3 H  s          
+    52      0.144643  4 H  s                 31     -0.129253  2 C  py         
+    45      0.116729  2 C  dyz               16      0.115267  1 O  py         
+ 
+ Vector    9  Occ=0.000000D+00  E=-6.685457D-02
+              MO Center=  2.1D-15, -6.6D-12, -3.0D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.559839  2 C  px                30      0.346187  2 C  px         
+    11     -0.338974  1 O  px                15     -0.303105  1 O  px         
+    38      0.283593  2 C  px                 7     -0.273517  1 O  px         
+    26      0.222078  2 C  px                 3     -0.189252  1 O  px         
+    43     -0.066894  2 C  dxz        
+ 
+ Vector   10  Occ=0.000000D+00  E= 1.658115D-02
+              MO Center= -1.5D-15, -3.0D-10, -2.6D-01, r^2= 8.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      2.280441  2 C  s                 14     -1.513908  1 O  s          
+    17      0.444421  1 O  pz                36      0.446222  2 C  pz         
+    40      0.312944  2 C  pz                29     -0.193284  2 C  s          
+    10     -0.158364  1 O  s                 33      0.122306  2 C  s          
+    49     -0.117115  3 H  s                 52     -0.117115  4 H  s          
+ 
+ Vector   11  Occ=0.000000D+00  E= 3.775780D-02
+              MO Center= -2.0D-15, -2.7D-10, -1.0D+00, r^2= 9.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      1.401440  2 C  pz                14     -1.125074  1 O  s          
+    33      0.768533  2 C  s                 37      0.290616  2 C  s          
+    10     -0.237362  1 O  s                 17      0.195829  1 O  pz         
+    49      0.143275  3 H  s                 52      0.143275  4 H  s          
+    36      0.141882  2 C  pz                 6     -0.127288  1 O  s          
+ 
+ Vector   12  Occ=0.000000D+00  E= 5.016635D-02
+              MO Center= -2.2D-17,  6.5D-10, -5.8D-01, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.484175  2 C  py                49     -0.396564  3 H  s          
+    52      0.396564  4 H  s                 16     -0.247523  1 O  py         
+    31     -0.188110  2 C  py                35     -0.166697  2 C  py         
+    48      0.091491  3 H  s                 51     -0.091491  4 H  s          
+    27     -0.090417  2 C  py                12      0.051903  1 O  py         
+ 
+ Vector   13  Occ=0.000000D+00  E= 6.268172D-02
+              MO Center= -2.8D-15, -2.2D-13, -5.4D-01, r^2= 9.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    38      1.203847  2 C  px                34     -0.443634  2 C  px         
+    30     -0.168990  2 C  px                26     -0.128904  2 C  px         
+    11      0.077017  1 O  px                15     -0.048355  1 O  px         
+ 
+ Vector   14  Occ=0.000000D+00  E= 1.429233D-01
+              MO Center=  3.0D-15, -2.7D-09, -1.3D+00, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49     -2.186424  3 H  s                 52     -2.186424  4 H  s          
+    33      2.006298  2 C  s                 37      1.766488  2 C  s          
+    40     -0.909953  2 C  pz                36     -0.858112  2 C  pz         
+    14      0.433969  1 O  s                 48     -0.236626  3 H  s          
+    51     -0.236626  4 H  s                 17      0.195717  1 O  pz         
+ 
+ Vector   15  Occ=0.000000D+00  E= 1.692686D-01
+              MO Center=  3.9D-15, -7.6D-11,  1.2D+00, r^2= 5.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.188432  1 O  pz                33      1.151754  2 C  s          
+    14     -1.091512  1 O  s                 49      0.833281  3 H  s          
+    52      0.833281  4 H  s                 37     -0.525880  2 C  s          
+    36      0.327785  2 C  pz                40     -0.273339  2 C  pz         
+    13     -0.265735  1 O  pz                10     -0.104616  1 O  s          
+ 
+ Vector   16  Occ=0.000000D+00  E= 1.897619D-01
+              MO Center= -2.6D-17,  1.9D-09, -1.6D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      1.697210  3 H  s                 52     -1.697210  4 H  s          
+    16     -1.035307  1 O  py                35     -0.689887  2 C  py         
+    12      0.505003  1 O  py                39     -0.298225  2 C  py         
+    31     -0.190880  2 C  py                 8      0.151645  1 O  py         
+     4      0.134161  1 O  py                27     -0.115580  2 C  py         
+ 
+ Vector   17  Occ=0.000000D+00  E= 2.066372D-01
+              MO Center= -2.7D-14, -1.5D-14,  4.9D-01, r^2= 7.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      1.939267  1 O  px                38     -1.061124  2 C  px         
+    11     -0.533636  1 O  px                34     -0.210166  2 C  px         
+     7     -0.145711  1 O  px                 3     -0.135029  1 O  px         
+    30      0.095087  2 C  px         
+ 
+ Vector   18  Occ=0.000000D+00  E= 2.285277D-01
+              MO Center=  5.3D-18,  1.2D-09, -2.2D-01, r^2= 8.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49     -2.173947  3 H  s                 52      2.173947  4 H  s          
+    39      2.086089  2 C  py                16     -1.894094  1 O  py         
+    35      1.500506  2 C  py                31      0.206384  2 C  py         
+    48     -0.189582  3 H  s                 51      0.189582  4 H  s          
+    27      0.164750  2 C  py                12      0.143168  1 O  py         
+ 
+ Vector   19  Occ=0.000000D+00  E= 2.610891D-01
+              MO Center=  1.8D-14,  2.8D-11,  5.8D-01, r^2= 7.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      5.608140  1 O  s                 37     -2.983829  2 C  s          
+    40     -1.622084  2 C  pz                10     -1.560599  1 O  s          
+    33     -1.369209  2 C  s                 17     -0.781763  1 O  pz         
+     6     -0.199214  1 O  s                 49      0.130594  3 H  s          
+    52      0.130594  4 H  s                 32      0.129484  2 C  pz         
+ 
+ Vector   20  Occ=0.000000D+00  E= 3.332595D-01
+              MO Center=  3.0D-15, -8.6D-11, -8.5D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      5.169343  1 O  s                 33     -3.850560  2 C  s          
+    36     -3.242026  2 C  pz                37     -1.853872  2 C  s          
+    17     -1.779428  1 O  pz                10      1.433990  1 O  s          
+    13     -1.094374  1 O  pz                48     -0.315784  3 H  s          
+    51     -0.315784  4 H  s                 29     -0.243431  2 C  s          
+ 
+ Vector   21  Occ=0.000000D+00  E= 4.605231D-01
+              MO Center=  1.9D-14, -9.4D-09, -9.7D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      2.872453  1 O  s                 33     -2.533887  2 C  s          
+    49     -2.060450  3 H  s                 52     -2.060450  4 H  s          
+    48      1.297184  3 H  s                 51      1.297184  4 H  s          
+    40     -0.949845  2 C  pz                17     -0.922444  1 O  pz         
+    37      0.860433  2 C  s                 36     -0.660073  2 C  pz         
+ 
+ Vector   22  Occ=0.000000D+00  E= 4.778595D-01
+              MO Center=  3.5D-17,  8.7D-09, -4.1D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.821661  2 C  py                48     -1.403876  3 H  s          
+    51      1.403876  4 H  s                 49      1.031238  3 H  s          
+    52     -1.031238  4 H  s                 39     -0.784402  2 C  py         
+    12     -0.426971  1 O  py                16     -0.154295  1 O  py         
+     8     -0.133538  1 O  py                31      0.104712  2 C  py         
+ 
+ Vector   23  Occ=0.000000D+00  E= 5.051881D-01
+              MO Center= -1.6D-14, -5.9D-13, -5.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.726307  2 C  px                30     -0.907089  2 C  px         
+    38     -0.645483  2 C  px                26     -0.254252  2 C  px         
+    11     -0.170433  1 O  px                15     -0.165389  1 O  px         
+    43     -0.057208  2 C  dxz                7      0.050583  1 O  px         
+    20      0.029492  1 O  dxz        
+ 
+ Vector   24  Occ=0.000000D+00  E= 6.084034D-01
+              MO Center=  1.9D-16, -4.5D-09, -8.7D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      3.437517  2 C  s                 49     -1.730840  3 H  s          
+    52     -1.730840  4 H  s                 36     -1.018846  2 C  pz         
+    37      1.006607  2 C  s                 32      0.993709  2 C  pz         
+    29     -0.744843  2 C  s                 14     -0.681077  1 O  s          
+    13      0.675794  1 O  pz                10     -0.343576  1 O  s          
+ 
+ Vector   25  Occ=0.000000D+00  E= 6.289264D-01
+              MO Center= -8.3D-19,  5.4D-09, -6.8D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      3.256119  2 C  py                49     -2.754037  3 H  s          
+    52      2.754037  4 H  s                 39      1.049077  2 C  py         
+    31     -1.034417  2 C  py                16     -1.004134  1 O  py         
+    12     -0.303534  1 O  py                27     -0.268822  2 C  py         
+    48      0.147564  3 H  s                 51     -0.147564  4 H  s          
+ 
+ Vector   26  Occ=0.000000D+00  E= 7.594829D-01
+              MO Center= -3.5D-15,  8.3D-11,  2.7D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      6.274209  2 C  s                 14     -4.234303  1 O  s          
+    17      2.187404  1 O  pz                29     -1.919419  2 C  s          
+    36      1.904385  2 C  pz                37      1.000961  2 C  s          
+    10     -0.721872  1 O  s                 32     -0.552077  2 C  pz         
+    44     -0.324450  2 C  dyy               41     -0.285065  2 C  dxx        
+ 
+ Vector   27  Occ=0.000000D+00  E= 1.001226D+00
+              MO Center= -3.0D-15,  1.5D-12,  7.0D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      4.166244  2 C  s                 14     -2.975003  1 O  s          
+    13      2.928526  1 O  pz                10     -2.371817  1 O  s          
+    36      2.097463  2 C  pz                 9     -0.673706  1 O  pz         
+    37      0.648698  2 C  s                 32      0.404027  2 C  pz         
+    46      0.385748  2 C  dzz                6      0.263635  1 O  s          
+ 
+ Vector   28  Occ=0.000000D+00  E= 1.045602D+00
+              MO Center=  1.9D-15,  2.4D-12,  6.9D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.870656  1 O  px                15     -1.201774  1 O  px         
+     7     -0.855277  1 O  px                38      0.495544  2 C  px         
+     3     -0.262251  1 O  px                30     -0.159269  2 C  px         
+    34     -0.156519  2 C  px                20      0.040373  1 O  dxz        
+ 
+ Vector   29  Occ=0.000000D+00  E= 1.076028D+00
+              MO Center=  9.7D-17, -1.1D-11,  7.1D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.992432  1 O  py                16     -1.210225  1 O  py         
+     8     -0.822532  1 O  py                39      0.605094  2 C  py         
+    35     -0.355641  2 C  py                45     -0.310230  2 C  dyz        
+     4     -0.242502  1 O  py                48      0.209213  3 H  s          
+    51     -0.209213  4 H  s                 31     -0.201584  2 C  py         
+ 
+ Vector   30  Occ=0.000000D+00  E= 1.209879D+00
+              MO Center=  4.5D-18,  2.2D-12, -5.1D-01, r^2= 7.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      1.715814  2 C  dxy               19      0.127636  1 O  dxy        
+ 
+ Vector   31  Occ=0.000000D+00  E= 1.333650D+00
+              MO Center=  1.5D-15,  2.1D-10,  6.7D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      4.543924  1 O  s                 14     -3.127636  1 O  s          
+     6     -1.605436  1 O  s                 37      1.344393  2 C  s          
+    40      0.803108  2 C  pz                36     -0.726532  2 C  pz         
+    32     -0.463877  2 C  pz                13     -0.461495  1 O  pz         
+    33     -0.456484  2 C  s                 29     -0.390988  2 C  s          
+ 
+ Vector   32  Occ=0.000000D+00  E= 1.352409D+00
+              MO Center=  8.7D-16, -2.5D-12, -3.6D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    43      1.776229  2 C  dxz               11     -0.541799  1 O  px         
+    34      0.300437  2 C  px                20     -0.245313  1 O  dxz        
+    15      0.194916  1 O  px                38     -0.128865  2 C  px         
+     7     -0.063175  1 O  px                 3     -0.055029  1 O  px         
+    30     -0.038030  2 C  px         
+ 
+ Vector   33  Occ=0.000000D+00  E= 1.483036D+00
+              MO Center=  1.5D-16, -2.8D-09, -6.3D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      2.028703  2 C  s                 48     -1.257075  3 H  s          
+    51     -1.257075  4 H  s                 44      0.970997  2 C  dyy        
+    10     -0.957452  1 O  s                 41     -0.934073  2 C  dxx        
+    49      0.556916  3 H  s                 52      0.556916  4 H  s          
+    13      0.510710  1 O  pz                14     -0.504564  1 O  s          
+ 
+ Vector   34  Occ=0.000000D+00  E= 1.529194D+00
+              MO Center=  2.6D-18,  8.9D-10, -5.4D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      1.901038  2 C  dyz               48      1.483362  3 H  s          
+    51     -1.483362  4 H  s                 35     -1.014266  2 C  py         
+    49     -0.680658  3 H  s                 52      0.680658  4 H  s          
+    39      0.331549  2 C  py                31     -0.242668  2 C  py         
+    47     -0.231906  3 H  s                 50      0.231906  4 H  s          
+ 
+ Vector   35  Occ=0.000000D+00  E= 1.898350D+00
+              MO Center=  4.7D-16, -3.5D-10, -5.9D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      2.713944  2 C  s                 14     -1.887552  1 O  s          
+    36      1.642192  2 C  pz                46      1.206145  2 C  dzz        
+    10     -1.057978  1 O  s                 17      0.816382  1 O  pz         
+    41     -0.780592  2 C  dxx               44     -0.683341  2 C  dyy        
+     9      0.618063  1 O  pz                37      0.538771  2 C  s          
+ 
+ Vector   36  Occ=0.000000D+00  E= 2.302891D+00
+              MO Center= -8.9D-17,  2.6D-08, -1.0D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.614090  3 H  s                 51      1.614090  4 H  s          
+    49     -1.526384  3 H  s                 52     -1.526384  4 H  s          
+    47     -0.976338  3 H  s                 50     -0.976338  4 H  s          
+    37      0.795780  2 C  s                 32      0.781065  2 C  pz         
+    14      0.492429  1 O  s                 28     -0.484025  2 C  pz         
+ 
+ Vector   37  Occ=0.000000D+00  E= 2.347176D+00
+              MO Center= -3.8D-20, -2.5D-08, -7.6D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      1.482287  3 H  s                 52     -1.482287  4 H  s          
+    48     -1.321452  3 H  s                 51      1.321452  4 H  s          
+    31      1.001064  2 C  py                47      0.834994  3 H  s          
+    50     -0.834994  4 H  s                 27     -0.726686  2 C  py         
+    35     -0.675667  2 C  py                39     -0.603091  2 C  py         
+ 
+ Vector   38  Occ=0.000000D+00  E= 2.589794D+00
+              MO Center= -2.4D-15,  9.8D-13, -4.7D-01, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.467387  2 C  px                26     -1.263290  2 C  px         
+    34     -0.884739  2 C  px                20     -0.432789  1 O  dxz        
+    43     -0.239919  2 C  dxz               38      0.218081  2 C  px         
+    15      0.109644  1 O  px                11      0.062330  1 O  px         
+     7     -0.039798  1 O  px                 3     -0.025714  1 O  px         
+ 
+ Vector   39  Occ=0.000000D+00  E= 2.826557D+00
+              MO Center= -3.2D-17,  1.7D-12,  6.5D-01, r^2= 4.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      1.734516  1 O  dxy               42     -0.284287  2 C  dxy        
+ 
+ Vector   40  Occ=0.000000D+00  E= 2.829234D+00
+              MO Center=  2.3D-16, -2.8D-11,  4.9D-01, r^2= 7.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.256431  2 C  s                 21     -0.831576  1 O  dyy        
+    18      0.800100  1 O  dxx               41     -0.605370  2 C  dxx        
+    14     -0.483299  1 O  s                 29      0.425749  2 C  s          
+    32      0.391843  2 C  pz                28     -0.288577  2 C  pz         
+    46     -0.277337  2 C  dzz               44     -0.268322  2 C  dyy        
+ 
+ Vector   41  Occ=0.000000D+00  E= 3.015761D+00
+              MO Center=  2.0D-15,  3.2D-09, -6.0D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      3.268749  2 C  s                 44     -1.571615  2 C  dyy        
+    14     -1.545120  1 O  s                 29      1.439498  2 C  s          
+    46     -1.343622  2 C  dzz               41     -1.234568  2 C  dxx        
+    17      0.668737  1 O  pz                47      0.527848  3 H  s          
+    50      0.527848  4 H  s                 25     -0.516939  2 C  s          
+ 
+ Vector   42  Occ=0.000000D+00  E= 3.073962D+00
+              MO Center= -8.6D-18, -2.4D-09, -7.0D-01, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.581903  2 C  py                35     -1.359481  2 C  py         
+    27     -1.151158  2 C  py                47     -0.765599  3 H  s          
+    50      0.765599  4 H  s                 48      0.629825  3 H  s          
+    51     -0.629825  4 H  s                 45     -0.561924  2 C  dyz        
+    16      0.320628  1 O  py                49      0.321744  3 H  s          
+ 
+ Vector   43  Occ=0.000000D+00  E= 3.237995D+00
+              MO Center=  4.3D-16, -3.8D-10, -5.4D-02, r^2= 8.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.857409  2 C  pz                33     -1.738104  2 C  s          
+    14      1.532860  1 O  s                 46      1.428004  2 C  dzz        
+    28     -1.125085  2 C  pz                36     -0.882245  2 C  pz         
+    29     -0.820524  2 C  s                 41      0.710645  2 C  dxx        
+     9      0.683622  1 O  pz                17     -0.612186  1 O  pz         
+ 
+ Vector   44  Occ=0.000000D+00  E= 3.312347D+00
+              MO Center=  2.3D-16,  1.9D-12,  4.9D-01, r^2= 7.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.827805  1 O  dxz               43      0.944795  2 C  dxz        
+    30      0.732328  2 C  px                11     -0.419051  1 O  px         
+    26     -0.410713  2 C  px                15      0.171419  1 O  px         
+    34     -0.170546  2 C  px         
+ 
+ Vector   45  Occ=0.000000D+00  E= 3.368495D+00
+              MO Center= -2.9D-17,  4.8D-10,  4.0D-01, r^2= 9.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.822829  1 O  dyz               45      1.185472  2 C  dyz        
+    31      0.482493  2 C  py                12     -0.449168  1 O  py         
+    49      0.343583  3 H  s                 52     -0.343583  4 H  s          
+    47      0.333169  3 H  s                 50     -0.333169  4 H  s          
+    48     -0.327347  3 H  s                 51      0.327347  4 H  s          
+ 
+ Vector   46  Occ=0.000000D+00  E= 3.773494D+00
+              MO Center= -1.0D-15,  1.5D-10,  6.0D-01, r^2= 9.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      2.609801  1 O  s                 32     -2.025375  2 C  pz         
+    13     -1.817143  1 O  pz                46     -1.363677  2 C  dzz        
+    33     -1.246329  2 C  s                 23      1.207049  1 O  dzz        
+    21     -0.633759  1 O  dyy               18     -0.585342  1 O  dxx        
+    29     -0.572865  2 C  s                 28      0.450552  2 C  pz         
+ 
+ Vector   47  Occ=0.000000D+00  E= 4.958089D+00
+              MO Center= -2.5D-15, -8.2D-13,  6.6D-01, r^2= 5.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.558723  1 O  px                 3     -1.278679  1 O  px         
+    11     -0.922149  1 O  px                15      0.442975  1 O  px         
+    38     -0.194939  2 C  px                43     -0.147568  2 C  dxz        
+    34      0.117748  2 C  px                30     -0.061513  2 C  px         
+    20     -0.047257  1 O  dxz               26      0.036288  2 C  px         
+ 
+ Vector   48  Occ=0.000000D+00  E= 5.008658D+00
+              MO Center=  3.0D-17, -1.1D-11,  6.5D-01, r^2= 5.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.583064  1 O  py                 4     -1.279048  1 O  py         
+    12     -0.972378  1 O  py                16      0.392197  1 O  py         
+    35      0.342982  2 C  py                45     -0.292916  2 C  dyz        
+    39     -0.180371  2 C  py                48     -0.138942  3 H  s          
+    51      0.138942  4 H  s                 22     -0.069448  1 O  dyz        
+ 
+ Vector   49  Occ=0.000000D+00  E= 5.554072D+00
+              MO Center=  4.1D-15, -2.1D-11,  7.5D-01, r^2= 6.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.983692  1 O  pz                10     -1.954898  1 O  s          
+    14      1.431790  1 O  s                 32      1.227274  2 C  pz         
+     5     -1.186689  1 O  pz                46      0.968815  2 C  dzz        
+     6     -0.955357  1 O  s                 21      0.758696  1 O  dyy        
+    18      0.743042  1 O  dxx               37     -0.535078  2 C  s          
+ 
+ Vector   50  Occ=0.000000D+00  E= 6.387687D+00
+              MO Center= -4.0D-16,  4.6D-11,  4.2D-01, r^2= 5.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.227346  1 O  s                 23     -1.899003  1 O  dzz        
+    18     -1.386522  1 O  dxx               21     -1.373976  1 O  dyy        
+     9      1.148885  1 O  pz                10      1.004408  1 O  s          
+    32      0.994519  2 C  pz                46      0.854741  2 C  dzz        
+     2     -0.639226  1 O  s                 14     -0.586043  1 O  s          
+ 
+ Vector   51  Occ=0.000000D+00  E= 2.637504D+01
+              MO Center=  8.0D-18,  4.7D-13, -5.2D-01, r^2= 1.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      2.572853  2 C  s                 24     -2.112682  2 C  s          
+    33     -1.152177  2 C  s                 29     -1.087339  2 C  s          
+    46      0.668561  2 C  dzz               44      0.665004  2 C  dyy        
+    41      0.646976  2 C  dxx               14      0.608581  1 O  s          
+    17     -0.262207  1 O  pz                37     -0.176994  2 C  s          
+ 
+ Vector   52  Occ=0.000000D+00  E= 5.530579D+01
+              MO Center= -2.9D-18,  1.2D-13,  6.7D-01, r^2= 7.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      2.716921  1 O  s                  1     -2.322195  1 O  s          
+     6     -1.092194  1 O  s                 23      0.614100  1 O  dzz        
+    18      0.568347  1 O  dxx               21      0.567123  1 O  dyy        
+    10     -0.467876  1 O  s                 14      0.277263  1 O  s          
+    37     -0.125635  2 C  s                 32     -0.105664  2 C  pz         
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.13894085
+
+ moments of inertia (a.u.)
+ ------------------
+          52.580104018329           0.000000000000           0.000000000000
+           0.000000000000          46.260024154175           0.000000000000
+           0.000000000000           0.000000000000           6.320079864154
+ 
+     Multipole analysis of the density
+     ---------------------------------
+ 
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000     -8.000000     -8.000000     16.000000
+ 
+     1   1 0 0      0.000000      0.000000      0.000000      0.000000
+     1   0 1 0      0.000000      0.000000      0.000000      0.000000
+     1   0 0 1     -1.337484     -0.668740     -0.668740     -0.000004
+ 
+     2   2 0 0     -8.723205     -4.361602     -4.361602      0.000000
+     2   1 1 0      0.000000      0.000000      0.000000      0.000000
+     2   1 0 1      0.000000      0.000000      0.000000      0.000000
+     2   0 2 0     -8.534907     -7.402958     -7.402958      6.271009
+     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 0 2     -9.149886    -18.484111    -18.484111     27.818335
+ 
+                                NWChem TDDFT Module
+                                -------------------
+ 
+ 
+            General Information
+            -------------------
+           No. of orbitals :     104
+            Alpha orbitals :      52
+             Beta orbitals :      52
+        Alpha frozen cores :       0
+         Beta frozen cores :       0
+     Alpha frozen virtuals :       0
+      Beta frozen virtuals :       0
+         Spin multiplicity :       1
+    Number of AO functions :      52
+        Use of symmetry is : off
+      Symmetry adaption is : off
+         Schwarz screening :  0.10D-07
+ 
+              XC Information
+              --------------
+                  B3LYP Method XC Potential
+              Hartree-Fock (Exact) Exchange   0.20          
+                 Slater Exchange Functional   0.80 local    
+             Becke 1988 Exchange Functional   0.72 non-local
+       Lee-Yang-Parr Correlation Functional   0.81          
+           VWN I RPA Correlation Functional   0.19 local    
+ 
+             TDDFT Information
+             -----------------
+          Calculation type : TDDFT             
+         Wavefunction type : Restricted singlets
+          No. of electrons :      16
+           Alpha electrons :       8
+            Beta electrons :       8
+              No. of roots :      10
+          Max subspacesize :    6000
+            Max iterations :     100
+               Target root :       1
+           Target symmetry : none
+      Symmetry restriction : off
+                 Algorithm : Incore multiple tensor contraction
+        Davidson threshold :  0.10D-03
+ in cosmo_initialize ...
+ calling solv_data for solv:methanol
+ 
+ solvent parameters
+ solvname_short: methanol
+ solvname_long:  methanol                           
+ dielec:       32.6130
+ dielecinf:     1.7657
+ nonaqueous SMD model solvent descriptors
+ dielec:       32.6130
+ sola:          0.4300
+ solb:          0.4700
+ solc:          0.0000
+ solg:         31.7700
+ solh:          0.0000
+ soln:          1.3288
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1    0.00000000    0.00000000    1.27426302     1.520
+     2    0.00000000    0.00000000   -0.99749753     1.850
+     3    0.00000000    1.77073561   -2.10456138     1.200
+     4    0.00000000   -1.77073561   -2.10456138     1.200
+ number of segments per atom =        128
+ number of   points per atom =        128
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     80,     0 )       0
+    2 (     84,     0 )       0
+    3 (     56,     0 )       0
+    4 (     56,     0 )       0
+ number of -cosmo- surface points =      276
+ molecular surface =     53.589 angstrom**2
+ molecular volume  =     28.564 angstrom**3
+ nat:                      4
+ ixmem:                   1008
+ calling mnsol_interface()
+ G(SMD-CDS) energy (kcal/mol)  =     3.734
+ SMD-CDS SASA (angstrom**2)    =    74.096
+
+ 
+            Memory Information
+            ------------------
+          Available GA space size is        1887433268 doubles
+          Available MA space size is          18869548 doubles
+          Length of a trial vector is          352
+          Estimated peak GA usage is           8682176 doubles
+          Estimated peak MA usage is             71000 doubles
+ 
+   10 smallest eigenvalue differences (eV) 
+--------------------------------------------------------
+  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
+--------------------------------------------------------
+    1    1    8    9 a        -0.280    -0.067     5.811
+    2    1    8   10 a        -0.280     0.017     8.081
+    3    1    8   11 a        -0.280     0.038     8.657
+    4    1    8   12 a        -0.280     0.050     8.995
+    5    1    8   13 a        -0.280     0.063     9.336
+    6    1    7    9 a        -0.419    -0.067     9.587
+    7    1    6    9 a        -0.470    -0.067    10.974
+    8    1    8   14 a        -0.280     0.143    11.519
+    9    1    7   10 a        -0.419     0.017    11.858
+   10    1    5    9 a        -0.505    -0.067    11.931
+--------------------------------------------------------
+
+  Entering Davidson iterations
+  Restricted singlet excited states
+
+  Iter   NTrls   NConv    DeltaV     DeltaE      Time   
+  ----  ------  ------  ---------  ---------  --------- 
+    1     10       0     0.59E+00   0.10+100        0.3
+    2     30       0     0.12E+00   0.45E-01        0.6
+    3     50       0     0.31E-01   0.78E-02        0.6
+    4     70       2     0.12E-01   0.44E-03        0.6
+    5     86       4     0.44E-02   0.57E-04        0.5
+    6     98       7     0.15E-02   0.61E-05        0.4
+    7    104       9     0.42E-03   0.62E-06        0.3
+    8    106       9     0.13E-03   0.41E-07        0.2
+    9    108      10     0.74E-04   0.30E-08        0.2
+  ----  ------  ------  ---------  ---------  --------- 
+  Convergence criterion met
+ 
+  Ground state a        -114.540408744752 a.u.
+ 
+  ----------------------------------------------------------------------------
+  Root   1 singlet a              0.141875732 a.u.                3.8606 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00000   Y  0.00000   Z -0.00000
+     Transition Moments   XX -0.00000  XY  0.66482  XZ  0.00000
+     Transition Moments   YY  0.00000  YZ -0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000067
+     Magnetic Dipole                               0.0000018814
+     Total Oscillator Strength                     0.0000018881
+ 
+     Occ.    8  a   ---  Virt.    9  a    0.99808 X
+     Occ.    8  a   ---  Virt.   13  a   -0.05299 X
+  ----------------------------------------------------------------------------
+  Root   2 singlet a              0.255909449 a.u.                6.9637 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y -0.13150   Z -0.00000
+     Transition Moments   XX  0.00000  XY -0.00000  XZ  0.00000
+     Transition Moments   YY  0.00000  YZ  1.69520  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0029503623
+     Electric Quadrupole                           0.0000002565
+     Magnetic Dipole                               0.0000010480
+     Total Oscillator Strength                     0.0029516668
+ 
+     Occ.    8  a   ---  Virt.   10  a   -0.99304 X
+     Occ.    8  a   ---  Virt.   11  a   -0.10728 X
+  ----------------------------------------------------------------------------
+  Root   3 singlet a              0.280853136 a.u.                7.6424 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y  0.54046   Z  0.00000
+     Transition Moments   XX -0.00000  XY -0.00000  XZ  0.00000
+     Transition Moments   YY -0.00000  YZ -0.81739  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0546908475
+     Electric Quadrupole                           0.0000000788
+     Magnetic Dipole                               0.0000002809
+     Total Oscillator Strength                     0.0546912071
+ 
+     Occ.    8  a   ---  Virt.   10  a    0.10788 X
+     Occ.    8  a   ---  Virt.   11  a   -0.99338 X
+  ----------------------------------------------------------------------------
+  Root   4 singlet a              0.293294264 a.u.                7.9809 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y -0.00000   Z  0.52378
+     Transition Moments   XX -0.14302  XY -0.00000  XZ  0.00000
+     Transition Moments   YY -0.92184  YZ  0.00000  ZZ -0.51448
+     Dipole Oscillator Strength                    0.0536429505
+     Electric Quadrupole                           0.0000000204
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0536429709
+ 
+     Occ.    8  a   ---  Virt.   12  a   -0.99806 X
+  ----------------------------------------------------------------------------
+  Root   5 singlet a              0.302899064 a.u.                8.2423 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00000   Y -0.00000   Z -0.00000
+     Transition Moments   XX  0.00000  XY -0.15239  XZ -0.00000
+     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000034
+     Magnetic Dipole                               0.0000000070
+     Total Oscillator Strength                     0.0000000104
+ 
+     Occ.    8  a   ---  Virt.    9  a   -0.05192 X
+     Occ.    8  a   ---  Virt.   13  a   -0.99763 X
+  ----------------------------------------------------------------------------
+  Root   6 singlet a              0.336024965 a.u.                9.1437 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.03505   Y  0.00000   Z  0.00000
+     Transition Moments   XX -0.00000  XY  0.00000  XZ -1.13901
+     Transition Moments   YY  0.00000  YZ -0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0002752777
+     Electric Quadrupole                           0.0000002621
+     Magnetic Dipole                               0.0000071660
+     Total Oscillator Strength                     0.0002827058
+ 
+     Occ.    6  a   ---  Virt.    9  a   -0.99632 X
+     Occ.    6  a   ---  Virt.   13  a    0.05088 X
+  ----------------------------------------------------------------------------
+  Root   7 singlet a              0.352378066 a.u.                9.5887 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y  0.00000   Z -0.77750
+     Transition Moments   XX  0.62931  XY -0.00000  XZ -0.00000
+     Transition Moments   YY -0.26353  YZ -0.00000  ZZ -0.82625
+     Dipole Oscillator Strength                    0.1420098381
+     Electric Quadrupole                           0.0000001255
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.1420099636
+ 
+     Occ.    4  a   ---  Virt.   10  a   -0.05865 X
+     Occ.    5  a   ---  Virt.   12  a   -0.05696 X
+     Occ.    5  a   ---  Virt.   16  a   -0.07081 X
+     Occ.    6  a   ---  Virt.   20  a    0.07445 X
+     Occ.    7  a   ---  Virt.    9  a   -0.94093 X
+     Occ.    7  a   ---  Virt.    9  a    0.09623 Y
+     Occ.    7  a   ---  Virt.   13  a   -0.06048 X
+     Occ.    8  a   ---  Virt.   16  a   -0.29123 X
+     Occ.    8  a   ---  Virt.   22  a    0.08259 X
+  ----------------------------------------------------------------------------
+  Root   8 singlet a              0.365235281 a.u.                9.9386 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00000   Y  0.00000   Z -0.00000
+     Transition Moments   XX  0.00000  XY  0.60280  XZ  0.00000
+     Transition Moments   YY -0.00000  YZ -0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000943
+     Magnetic Dipole                               0.0000012775
+     Total Oscillator Strength                     0.0000013717
+ 
+     Occ.    5  a   ---  Virt.    9  a   -0.99603 X
+     Occ.    5  a   ---  Virt.   13  a    0.06222 X
+  ----------------------------------------------------------------------------
+  Root   9 singlet a              0.390045931 a.u.               10.6137 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y -0.64244   Z -0.00000
+     Transition Moments   XX -0.00000  XY  0.00000  XZ -0.00000
+     Transition Moments   YY -0.00000  YZ  1.23456  ZZ -0.00000
+     Dipole Oscillator Strength                    0.1073227585
+     Electric Quadrupole                           0.0000004816
+     Magnetic Dipole                               0.0000037860
+     Total Oscillator Strength                     0.1073270261
+ 
+     Occ.    8  a   ---  Virt.   14  a    0.96069 X
+     Occ.    8  a   ---  Virt.   15  a    0.26713 X
+  ----------------------------------------------------------------------------
+  Root  10 singlet a              0.395131218 a.u.               10.7521 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.53676   Y -0.00000   Z -0.00000
+     Transition Moments   XX -0.00000  XY -0.00000  XZ -0.12267
+     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0758941830
+     Electric Quadrupole                           0.0000000049
+     Magnetic Dipole                               0.0000000007
+     Total Oscillator Strength                     0.0758941886
+ 
+     Occ.    7  a   ---  Virt.   10  a    0.99540 X
+     Occ.    7  a   ---  Virt.   11  a    0.07921 X
+ 
+              Target root =      1
+          Target symmetry = none
+      Ground state energy =   -114.540408744752
+        Excitation energy =      0.141875732190
+     Excited state energy =   -114.398533012561
+ 
+  stored tddft:energy   -114.398533012561     
+ fn_civecs: 
+ ./H2COMetnl_VEMExcSSP_TDB3LYP-2.civecs_singlet                                 
+                                                                                
+                                                                                
+                    
+  open iostat                      0
+
+  CI vectors are stored in ./H2COMetnl_VEMExcSSP_TDB3LYP-2.
+ 
+ 
+                           NWChem TDDFT Gradient Module
+                           ----------------------------
+ 
+ 
+ ./H2COMetnl_VEMExcSSP_TDB3LYP-2.civecs_singlet                                 
+                                                                                
+                                                                                
+                   
+ in cosmo_initialize ...
+ calling solv_data for solv:methanol
+ 
+ solvent parameters
+ solvname_short: methanol
+ solvname_long:  methanol                           
+ dielec:       32.6130
+ dielecinf:     1.7657
+ nonaqueous SMD model solvent descriptors
+ dielec:       32.6130
+ sola:          0.4300
+ solb:          0.4700
+ solc:          0.0000
+ solg:         31.7700
+ solh:          0.0000
+ soln:          1.3288
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1    0.00000000    0.00000000    1.27426302     1.520
+     2    0.00000000    0.00000000   -0.99749753     1.850
+     3    0.00000000    1.77073561   -2.10456138     1.200
+     4    0.00000000   -1.77073561   -2.10456138     1.200
+ number of segments per atom =        128
+ number of   points per atom =        128
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     80,     0 )       0
+    2 (     84,     0 )       0
+    3 (     56,     0 )       0
+    4 (     56,     0 )       0
+ number of -cosmo- surface points =      276
+ molecular surface =     53.589 angstrom**2
+ molecular volume  =     28.564 angstrom**3
+ nat:                      4
+ ixmem:                   1008
+ calling mnsol_interface()
+ G(SMD-CDS) energy (kcal/mol)  =     3.734
+ SMD-CDS SASA (angstrom**2)    =    74.096
+
+ Calculated gradients of:
+ Number of Singlet roots   1
+ Singlet roots    1 
+ 
+ Start at time  cpu:       10.6s  wall:       10.6s
+ 
+ nroot:                      1
+TDDFT Energy Check(  1) =       0.14187573220644
+
+
+Iterative solution of linear equations
+  No. of variables      352
+  No. of equations        1
+  Maximum subspace       40
+        Iterations      250
+       Convergence  1.0D-05
+        Start time     11.0
+
+
+   iter   nsub   residual    time
+   ----  ------  --------  ---------
+     1      1    6.67D-01      11.1
+     2      2    2.05D-02      11.2
+     3      3    4.88D-03      11.3
+     4      4    5.33D-04      11.4
+     5      5    1.02D-04      11.5
+     6      6    8.51D-06      11.6
+ 
+     Multipole analysis of the density
+     ---------------------------------
+ 
+     L   x y z        total
+     -   - - -        -----
+     0   0 0 0     -0.000000
+ 
+     1   1 0 0     -0.000000
+     1   0 1 0      0.000000
+     1   0 0 1     -0.976516
+ 
+     2   2 0 0    -10.555999
+     2   1 1 0     -0.000000
+     2   1 0 1      0.000000
+     2   0 2 0     -7.437429
+     2   0 1 1     -0.000000
+     2   0 0 2     -9.003058
+ 
+ 
+     No. of electrons (tr(P*S)):     0.1600000E+02
+ 
+
+                          COSMO-VEM solvation results
+                          ---------------------------
+ Reference for the VEM model:
+ Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.;
+ Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143
+
+ excitation spectrum data:  GS = initial state, ES = final state
+ iteration #2
+ (1)          GS equilibrium total free energy =      -114.5502993484
+ (2)               GS polarization free energy =        -0.0130834382 (   -0.3560 eV)
+ (3)                 GSRF ES total free energy =      -114.3955932631
+ (4)          GSRF ES polarization free energy =        -0.0053035056 (   -0.1443 eV)
+ (5)          GSRF excitation energy (3) - (1) =         0.1547060853 (    4.2098 eV)
+ (6)                  VEM ES total free energy =      -114.4037796563
+ (7)           VEM ES polarization free energy =        -0.0099474655 (   -0.2707 eV)
+ (8)        fast polarization component of (7) =        -0.0099474655 (   -0.2707 eV)
+ (9)                 1/2 * delV * delQdyn term =        -0.0046439599 (   -0.1264 eV)
+ (10) VEM vertical excitation energy (6) - (1) =         0.1465196921 (    3.9870 eV)
+ 
+ TDDFT Gradient time  cpu:        1.4s  wall:        1.4s
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ O                          6-311+G*                10       23   5s4p1d
+ C                          6-311+G*                10       23   5s4p1d
+ H                          6-311+G*                 3        3   3s
+
+
+ in cosmo_initialize ...
+ calling solv_data for solv:methanol
+ 
+ solvent parameters
+ solvname_short: methanol
+ solvname_long:  methanol                           
+ dielec:       32.6130
+ dielecinf:     1.7657
+ nonaqueous SMD model solvent descriptors
+ dielec:       32.6130
+ sola:          0.4300
+ solb:          0.4700
+ solc:          0.0000
+ solg:         31.7700
+ solh:          0.0000
+ soln:          1.3288
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  32.61
+ screen = (eps-1)/(eps    )    =   0.96934
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1    0.00000000    0.00000000    1.27426302     1.520
+     2    0.00000000    0.00000000   -0.99749753     1.850
+     3    0.00000000    1.77073561   -2.10456138     1.200
+     4    0.00000000   -1.77073561   -2.10456138     1.200
+ number of segments per atom =        128
+ number of   points per atom =        128
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     80,     0 )       0
+    2 (     84,     0 )       0
+    3 (     56,     0 )       0
+    4 (     56,     0 )       0
+ number of -cosmo- surface points =      276
+ molecular surface =     53.589 angstrom**2
+ molecular volume  =     28.564 angstrom**3
+ -lineq- algorithm             =   0
+ -bem- low  level              =   3
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  8.000  1.520
+    2  6.000  1.850
+    3  1.000  1.200
+    4  1.000  1.200
+ ...... end of -cosmo- initialization ......
+
+
+ nat:                      4
+ ixmem:                   1008
+ calling mnsol_interface()
+ G(SMD-CDS) energy (kcal/mol)  =     3.734
+ SMD-CDS SASA (angstrom**2)    =    74.096
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     4
+          No. of electrons :    16
+           Alpha electrons :     8
+            Beta electrons :     8
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          AO basis - number of functions:    52
+                     number of shells:    26
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60       49           8.0       434
+          C                   0.70       49           8.0       434
+          H                   0.35       45           8.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   188
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:     12.0
+   Time prior to 1st pass:     12.0
+
+ Grid_pts file          = ./H2COMetnl_VEMExcSSP_TDB3LYP-2.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =  28145849
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                 230
+          Stack Space remaining (MW):       26.21            26213980
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+     COSMO solvation phase
+ d= 0,ls=0.0          1   -114.5404590336 -1.46D+02  0.00D+00              12.1
+ d= 0,ls=0.0          2   -114.5404590336 -5.68D-14  0.00D+00              12.1
+
+
+         Total DFT energy =     -114.540459033638
+      One electron energy =     -217.836294800211
+           Coulomb energy =       86.521253456960
+    Exchange-Corr. energy =      -14.715570316232
+ Nuclear repulsion energy =       31.351889783872
+
+             COSMO energy =        0.138262841973
+
+ Numeric. integr. density =       16.000000799352
+
+     Total iterative time =      0.1s
+
+
+ 
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+ 
+ Vector    1  Occ=2.000000D+00  E=-1.914931D+01
+              MO Center=  6.2D-18,  1.9D-15,  6.7D-01, r^2= 1.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.551756  1 O  s                  2      0.466321  1 O  s          
+ 
+ Vector    2  Occ=2.000000D+00  E=-1.028675D+01
+              MO Center= -3.8D-17, -1.5D-13, -5.3D-01, r^2= 2.8D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.563595  2 C  s                 25      0.459642  2 C  s          
+ 
+ Vector    3  Occ=2.000000D+00  E=-1.078741D+00
+              MO Center=  1.9D-16,  9.6D-12,  3.3D-01, r^2= 4.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.502222  1 O  s                 10      0.337581  1 O  s          
+    29      0.255810  2 C  s                  2     -0.174312  1 O  s          
+     9     -0.113734  1 O  pz                32      0.109585  2 C  pz         
+     1     -0.108591  1 O  s                 25     -0.097920  2 C  s          
+    28      0.093688  2 C  pz                33      0.089424  2 C  s          
+ 
+ Vector    4  Occ=2.000000D+00  E=-6.439091D-01
+              MO Center=  1.3D-16, -8.9D-10, -5.9D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29      0.422453  2 C  s                 33      0.324454  2 C  s          
+    10     -0.260853  1 O  s                  6     -0.242881  1 O  s          
+    25     -0.146720  2 C  s                 32     -0.136993  2 C  pz         
+    47      0.110543  3 H  s                 50      0.110543  4 H  s          
+    48      0.106052  3 H  s                 51      0.106052  4 H  s          
+ 
+ Vector    5  Occ=2.000000D+00  E=-5.052914D-01
+              MO Center= -5.0D-17, -1.4D-10, -3.6D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.310623  2 C  py                 8      0.215866  1 O  py         
+    27      0.199093  2 C  py                35      0.173763  2 C  py         
+    12      0.157249  1 O  py                 4      0.146794  1 O  py         
+    48      0.128643  3 H  s                 51     -0.128643  4 H  s          
+    47      0.116149  3 H  s                 50     -0.116149  4 H  s          
+ 
+ Vector    6  Occ=2.000000D+00  E=-4.702360D-01
+              MO Center= -2.6D-16,  4.7D-10,  4.3D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.341992  1 O  pz                10      0.317895  1 O  s          
+    32     -0.254285  2 C  pz                 5      0.242690  1 O  pz         
+    13      0.216866  1 O  pz                 6      0.192719  1 O  s          
+    28     -0.175345  2 C  pz                36     -0.124961  2 C  pz         
+    14      0.108712  1 O  s                 48      0.069142  3 H  s          
+ 
+ Vector    7  Occ=2.000000D+00  E=-4.192643D-01
+              MO Center= -8.9D-17,  1.5D-12,  2.9D-01, r^2= 9.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.354811  1 O  px                11      0.295390  1 O  px         
+    30      0.245857  2 C  px                 3      0.241143  1 O  px         
+    26      0.156413  2 C  px                34      0.154837  2 C  px         
+    43      0.068443  2 C  dxz               20     -0.041327  1 O  dxz        
+    15      0.032745  1 O  px         
+ 
+ Vector    8  Occ=2.000000D+00  E=-2.804554D-01
+              MO Center= -5.6D-18,  1.9D-10,  1.1D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.378830  1 O  py                12      0.371033  1 O  py         
+     4      0.263037  1 O  py                48     -0.176553  3 H  s          
+    51      0.176553  4 H  s                 49     -0.144643  3 H  s          
+    52      0.144643  4 H  s                 31     -0.129253  2 C  py         
+    45      0.116729  2 C  dyz               16      0.115267  1 O  py         
+ 
+ Vector    9  Occ=0.000000D+00  E=-6.684973D-02
+              MO Center=  2.1D-15, -6.6D-12, -3.0D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.559839  2 C  px                30      0.346187  2 C  px         
+    11     -0.338974  1 O  px                15     -0.303105  1 O  px         
+    38      0.283593  2 C  px                 7     -0.273517  1 O  px         
+    26      0.222078  2 C  px                 3     -0.189252  1 O  px         
+    43     -0.066894  2 C  dxz        
+ 
+ Vector   10  Occ=0.000000D+00  E= 1.659151D-02
+              MO Center= -1.5D-15, -3.0D-10, -2.6D-01, r^2= 8.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      2.280441  2 C  s                 14     -1.513908  1 O  s          
+    17      0.444421  1 O  pz                36      0.446222  2 C  pz         
+    40      0.312944  2 C  pz                29     -0.193284  2 C  s          
+    10     -0.158364  1 O  s                 33      0.122306  2 C  s          
+    49     -0.117115  3 H  s                 52     -0.117115  4 H  s          
+ 
+ Vector   11  Occ=0.000000D+00  E= 3.778369D-02
+              MO Center= -2.0D-15, -2.7D-10, -1.0D+00, r^2= 9.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      1.401440  2 C  pz                14     -1.125074  1 O  s          
+    33      0.768533  2 C  s                 37      0.290616  2 C  s          
+    10     -0.237362  1 O  s                 17      0.195829  1 O  pz         
+    49      0.143275  3 H  s                 52      0.143275  4 H  s          
+    36      0.141882  2 C  pz                 6     -0.127288  1 O  s          
+ 
+ Vector   12  Occ=0.000000D+00  E= 5.018871D-02
+              MO Center= -2.2D-17,  6.5D-10, -5.8D-01, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.484175  2 C  py                49     -0.396564  3 H  s          
+    52      0.396564  4 H  s                 16     -0.247523  1 O  py         
+    31     -0.188110  2 C  py                35     -0.166697  2 C  py         
+    48      0.091491  3 H  s                 51     -0.091491  4 H  s          
+    27     -0.090417  2 C  py                12      0.051903  1 O  py         
+ 
+ Vector   13  Occ=0.000000D+00  E= 6.269937D-02
+              MO Center= -2.8D-15, -2.2D-13, -5.4D-01, r^2= 9.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    38      1.203847  2 C  px                34     -0.443634  2 C  px         
+    30     -0.168990  2 C  px                26     -0.128904  2 C  px         
+    11      0.077017  1 O  px                15     -0.048355  1 O  px         
+ 
+ Vector   14  Occ=0.000000D+00  E= 1.430029D-01
+              MO Center=  3.0D-15, -2.7D-09, -1.3D+00, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49     -2.186424  3 H  s                 52     -2.186424  4 H  s          
+    33      2.006298  2 C  s                 37      1.766488  2 C  s          
+    40     -0.909953  2 C  pz                36     -0.858112  2 C  pz         
+    14      0.433969  1 O  s                 48     -0.236626  3 H  s          
+    51     -0.236626  4 H  s                 17      0.195717  1 O  pz         
+ 
+ Vector   15  Occ=0.000000D+00  E= 1.691790D-01
+              MO Center=  3.9D-15, -7.6D-11,  1.2D+00, r^2= 5.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.188432  1 O  pz                33      1.151754  2 C  s          
+    14     -1.091512  1 O  s                 49      0.833281  3 H  s          
+    52      0.833281  4 H  s                 37     -0.525880  2 C  s          
+    36      0.327785  2 C  pz                40     -0.273339  2 C  pz         
+    13     -0.265735  1 O  pz                10     -0.104616  1 O  s          
+ 
+ Vector   16  Occ=0.000000D+00  E= 1.897572D-01
+              MO Center= -2.6D-17,  1.9D-09, -1.6D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      1.697210  3 H  s                 52     -1.697210  4 H  s          
+    16     -1.035307  1 O  py                35     -0.689887  2 C  py         
+    12      0.505003  1 O  py                39     -0.298225  2 C  py         
+    31     -0.190880  2 C  py                 8      0.151645  1 O  py         
+     4      0.134161  1 O  py                27     -0.115580  2 C  py         
+ 
+ Vector   17  Occ=0.000000D+00  E= 2.065514D-01
+              MO Center= -2.7D-14, -1.5D-14,  4.9D-01, r^2= 7.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      1.939267  1 O  px                38     -1.061124  2 C  px         
+    11     -0.533636  1 O  px                34     -0.210166  2 C  px         
+     7     -0.145711  1 O  px                 3     -0.135029  1 O  px         
+    30      0.095087  2 C  px         
+ 
+ Vector   18  Occ=0.000000D+00  E= 2.285122D-01
+              MO Center=  5.3D-18,  1.2D-09, -2.2D-01, r^2= 8.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49     -2.173947  3 H  s                 52      2.173947  4 H  s          
+    39      2.086089  2 C  py                16     -1.894094  1 O  py         
+    35      1.500506  2 C  py                31      0.206384  2 C  py         
+    48     -0.189582  3 H  s                 51      0.189582  4 H  s          
+    27      0.164750  2 C  py                12      0.143168  1 O  py         
+ 
+ Vector   19  Occ=0.000000D+00  E= 2.610200D-01
+              MO Center=  1.8D-14,  2.8D-11,  5.8D-01, r^2= 7.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      5.608140  1 O  s                 37     -2.983829  2 C  s          
+    40     -1.622084  2 C  pz                10     -1.560599  1 O  s          
+    33     -1.369209  2 C  s                 17     -0.781763  1 O  pz         
+     6     -0.199214  1 O  s                 49      0.130594  3 H  s          
+    52      0.130594  4 H  s                 32      0.129484  2 C  pz         
+ 
+ Vector   20  Occ=0.000000D+00  E= 3.333050D-01
+              MO Center=  3.0D-15, -8.6D-11, -8.5D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      5.169343  1 O  s                 33     -3.850560  2 C  s          
+    36     -3.242026  2 C  pz                37     -1.853872  2 C  s          
+    17     -1.779428  1 O  pz                10      1.433990  1 O  s          
+    13     -1.094374  1 O  pz                48     -0.315784  3 H  s          
+    51     -0.315784  4 H  s                 29     -0.243431  2 C  s          
+ 
+ Vector   21  Occ=0.000000D+00  E= 4.605865D-01
+              MO Center=  1.9D-14, -9.4D-09, -9.7D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      2.872453  1 O  s                 33     -2.533887  2 C  s          
+    49     -2.060450  3 H  s                 52     -2.060450  4 H  s          
+    48      1.297184  3 H  s                 51      1.297184  4 H  s          
+    40     -0.949845  2 C  pz                17     -0.922444  1 O  pz         
+    37      0.860433  2 C  s                 36     -0.660073  2 C  pz         
+ 
+ Vector   22  Occ=0.000000D+00  E= 4.778953D-01
+              MO Center=  3.5D-17,  8.7D-09, -4.1D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.821661  2 C  py                48     -1.403876  3 H  s          
+    51      1.403876  4 H  s                 49      1.031238  3 H  s          
+    52     -1.031238  4 H  s                 39     -0.784402  2 C  py         
+    12     -0.426971  1 O  py                16     -0.154295  1 O  py         
+     8     -0.133538  1 O  py                31      0.104712  2 C  py         
+ 
+ Vector   23  Occ=0.000000D+00  E= 5.052482D-01
+              MO Center= -1.6D-14, -5.9D-13, -5.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.726307  2 C  px                30     -0.907089  2 C  px         
+    38     -0.645483  2 C  px                26     -0.254252  2 C  px         
+    11     -0.170433  1 O  px                15     -0.165389  1 O  px         
+    43     -0.057208  2 C  dxz                7      0.050583  1 O  px         
+    20      0.029492  1 O  dxz        
+ 
+ Vector   24  Occ=0.000000D+00  E= 6.084689D-01
+              MO Center=  1.9D-16, -4.5D-09, -8.7D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      3.437517  2 C  s                 49     -1.730840  3 H  s          
+    52     -1.730840  4 H  s                 36     -1.018846  2 C  pz         
+    37      1.006607  2 C  s                 32      0.993709  2 C  pz         
+    29     -0.744843  2 C  s                 14     -0.681077  1 O  s          
+    13      0.675794  1 O  pz                10     -0.343576  1 O  s          
+ 
+ Vector   25  Occ=0.000000D+00  E= 6.289693D-01
+              MO Center= -8.3D-19,  5.4D-09, -6.8D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      3.256119  2 C  py                49     -2.754037  3 H  s          
+    52      2.754037  4 H  s                 39      1.049077  2 C  py         
+    31     -1.034417  2 C  py                16     -1.004134  1 O  py         
+    12     -0.303534  1 O  py                27     -0.268822  2 C  py         
+    48      0.147564  3 H  s                 51     -0.147564  4 H  s          
+ 
+ Vector   26  Occ=0.000000D+00  E= 7.594478D-01
+              MO Center= -3.5D-15,  8.3D-11,  2.7D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      6.274209  2 C  s                 14     -4.234303  1 O  s          
+    17      2.187404  1 O  pz                29     -1.919419  2 C  s          
+    36      1.904385  2 C  pz                37      1.000961  2 C  s          
+    10     -0.721872  1 O  s                 32     -0.552077  2 C  pz         
+    44     -0.324450  2 C  dyy               41     -0.285065  2 C  dxx        
+ 
+ Vector   27  Occ=0.000000D+00  E= 1.001106D+00
+              MO Center= -3.0D-15,  1.5D-12,  7.0D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      4.166244  2 C  s                 14     -2.975003  1 O  s          
+    13      2.928526  1 O  pz                10     -2.371817  1 O  s          
+    36      2.097463  2 C  pz                 9     -0.673706  1 O  pz         
+    37      0.648698  2 C  s                 32      0.404027  2 C  pz         
+    46      0.385748  2 C  dzz                6      0.263635  1 O  s          
+ 
+ Vector   28  Occ=0.000000D+00  E= 1.045466D+00
+              MO Center=  1.9D-15,  2.4D-12,  6.9D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.870656  1 O  px                15     -1.201774  1 O  px         
+     7     -0.855277  1 O  px                38      0.495544  2 C  px         
+     3     -0.262251  1 O  px                30     -0.159269  2 C  px         
+    34     -0.156519  2 C  px                20      0.040373  1 O  dxz        
+ 
+ Vector   29  Occ=0.000000D+00  E= 1.075895D+00
+              MO Center=  9.7D-17, -1.1D-11,  7.1D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.992432  1 O  py                16     -1.210225  1 O  py         
+     8     -0.822532  1 O  py                39      0.605094  2 C  py         
+    35     -0.355641  2 C  py                45     -0.310230  2 C  dyz        
+     4     -0.242502  1 O  py                48      0.209213  3 H  s          
+    51     -0.209213  4 H  s                 31     -0.201584  2 C  py         
+ 
+ Vector   30  Occ=0.000000D+00  E= 1.209927D+00
+              MO Center=  4.5D-18,  2.2D-12, -5.1D-01, r^2= 7.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      1.715814  2 C  dxy               19      0.127636  1 O  dxy        
+ 
+ Vector   31  Occ=0.000000D+00  E= 1.333524D+00
+              MO Center=  1.5D-15,  2.1D-10,  6.7D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      4.543924  1 O  s                 14     -3.127636  1 O  s          
+     6     -1.605436  1 O  s                 37      1.344393  2 C  s          
+    40      0.803108  2 C  pz                36     -0.726532  2 C  pz         
+    32     -0.463877  2 C  pz                13     -0.461495  1 O  pz         
+    33     -0.456484  2 C  s                 29     -0.390988  2 C  s          
+ 
+ Vector   32  Occ=0.000000D+00  E= 1.352422D+00
+              MO Center=  8.7D-16, -2.5D-12, -3.6D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    43      1.776229  2 C  dxz               11     -0.541799  1 O  px         
+    34      0.300437  2 C  px                20     -0.245313  1 O  dxz        
+    15      0.194916  1 O  px                38     -0.128865  2 C  px         
+     7     -0.063175  1 O  px                 3     -0.055029  1 O  px         
+    30     -0.038030  2 C  px         
+ 
+ Vector   33  Occ=0.000000D+00  E= 1.483090D+00
+              MO Center=  1.5D-16, -2.8D-09, -6.3D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      2.028703  2 C  s                 48     -1.257075  3 H  s          
+    51     -1.257075  4 H  s                 44      0.970997  2 C  dyy        
+    10     -0.957452  1 O  s                 41     -0.934073  2 C  dxx        
+    49      0.556916  3 H  s                 52      0.556916  4 H  s          
+    13      0.510710  1 O  pz                14     -0.504564  1 O  s          
+ 
+ Vector   34  Occ=0.000000D+00  E= 1.529232D+00
+              MO Center=  2.6D-18,  8.9D-10, -5.4D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      1.901038  2 C  dyz               48      1.483362  3 H  s          
+    51     -1.483362  4 H  s                 35     -1.014266  2 C  py         
+    49     -0.680658  3 H  s                 52      0.680658  4 H  s          
+    39      0.331549  2 C  py                31     -0.242668  2 C  py         
+    47     -0.231906  3 H  s                 50      0.231906  4 H  s          
+ 
+ Vector   35  Occ=0.000000D+00  E= 1.898392D+00
+              MO Center=  4.7D-16, -3.5D-10, -5.9D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      2.713944  2 C  s                 14     -1.887552  1 O  s          
+    36      1.642192  2 C  pz                46      1.206145  2 C  dzz        
+    10     -1.057978  1 O  s                 17      0.816382  1 O  pz         
+    41     -0.780592  2 C  dxx               44     -0.683341  2 C  dyy        
+     9      0.618063  1 O  pz                37      0.538771  2 C  s          
+ 
+ Vector   36  Occ=0.000000D+00  E= 2.302984D+00
+              MO Center= -8.9D-17,  2.6D-08, -1.0D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.614090  3 H  s                 51      1.614090  4 H  s          
+    49     -1.526384  3 H  s                 52     -1.526384  4 H  s          
+    47     -0.976338  3 H  s                 50     -0.976338  4 H  s          
+    37      0.795780  2 C  s                 32      0.781065  2 C  pz         
+    14      0.492429  1 O  s                 28     -0.484025  2 C  pz         
+ 
+ Vector   37  Occ=0.000000D+00  E= 2.347236D+00
+              MO Center= -3.8D-20, -2.5D-08, -7.6D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      1.482287  3 H  s                 52     -1.482287  4 H  s          
+    48     -1.321452  3 H  s                 51      1.321452  4 H  s          
+    31      1.001064  2 C  py                47      0.834994  3 H  s          
+    50     -0.834994  4 H  s                 27     -0.726686  2 C  py         
+    35     -0.675667  2 C  py                39     -0.603091  2 C  py         
+ 
+ Vector   38  Occ=0.000000D+00  E= 2.589831D+00
+              MO Center= -2.4D-15,  9.8D-13, -4.7D-01, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.467387  2 C  px                26     -1.263290  2 C  px         
+    34     -0.884739  2 C  px                20     -0.432789  1 O  dxz        
+    43     -0.239919  2 C  dxz               38      0.218081  2 C  px         
+    15      0.109644  1 O  px                11      0.062330  1 O  px         
+     7     -0.039798  1 O  px                 3     -0.025714  1 O  px         
+ 
+ Vector   39  Occ=0.000000D+00  E= 2.826417D+00
+              MO Center= -3.2D-17,  1.7D-12,  6.5D-01, r^2= 4.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      1.734516  1 O  dxy               42     -0.284287  2 C  dxy        
+ 
+ Vector   40  Occ=0.000000D+00  E= 2.829119D+00
+              MO Center=  2.3D-16, -2.8D-11,  4.9D-01, r^2= 7.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.256431  2 C  s                 21     -0.831576  1 O  dyy        
+    18      0.800100  1 O  dxx               41     -0.605370  2 C  dxx        
+    14     -0.483299  1 O  s                 29      0.425749  2 C  s          
+    32      0.391843  2 C  pz                28     -0.288577  2 C  pz         
+    46     -0.277337  2 C  dzz               44     -0.268322  2 C  dyy        
+ 
+ Vector   41  Occ=0.000000D+00  E= 3.015813D+00
+              MO Center=  2.0D-15,  3.2D-09, -6.0D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      3.268749  2 C  s                 44     -1.571615  2 C  dyy        
+    14     -1.545120  1 O  s                 29      1.439498  2 C  s          
+    46     -1.343622  2 C  dzz               41     -1.234568  2 C  dxx        
+    17      0.668737  1 O  pz                47      0.527848  3 H  s          
+    50      0.527848  4 H  s                 25     -0.516939  2 C  s          
+ 
+ Vector   42  Occ=0.000000D+00  E= 3.074029D+00
+              MO Center= -8.6D-18, -2.4D-09, -7.0D-01, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.581903  2 C  py                35     -1.359481  2 C  py         
+    27     -1.151158  2 C  py                47     -0.765599  3 H  s          
+    50      0.765599  4 H  s                 48      0.629825  3 H  s          
+    51     -0.629825  4 H  s                 45     -0.561924  2 C  dyz        
+    16      0.320628  1 O  py                49      0.321744  3 H  s          
+ 
+ Vector   43  Occ=0.000000D+00  E= 3.237970D+00
+              MO Center=  4.3D-16, -3.8D-10, -5.4D-02, r^2= 8.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.857409  2 C  pz                33     -1.738104  2 C  s          
+    14      1.532860  1 O  s                 46      1.428004  2 C  dzz        
+    28     -1.125085  2 C  pz                36     -0.882245  2 C  pz         
+    29     -0.820524  2 C  s                 41      0.710645  2 C  dxx        
+     9      0.683622  1 O  pz                17     -0.612186  1 O  pz         
+ 
+ Vector   44  Occ=0.000000D+00  E= 3.312236D+00
+              MO Center=  2.3D-16,  1.9D-12,  4.9D-01, r^2= 7.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.827805  1 O  dxz               43      0.944795  2 C  dxz        
+    30      0.732328  2 C  px                11     -0.419051  1 O  px         
+    26     -0.410713  2 C  px                15      0.171419  1 O  px         
+    34     -0.170546  2 C  px         
+ 
+ Vector   45  Occ=0.000000D+00  E= 3.368396D+00
+              MO Center= -2.9D-17,  4.8D-10,  4.0D-01, r^2= 9.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.822829  1 O  dyz               45      1.185472  2 C  dyz        
+    31      0.482493  2 C  py                12     -0.449168  1 O  py         
+    49      0.343583  3 H  s                 52     -0.343583  4 H  s          
+    47      0.333169  3 H  s                 50     -0.333169  4 H  s          
+    48     -0.327347  3 H  s                 51      0.327347  4 H  s          
+ 
+ Vector   46  Occ=0.000000D+00  E= 3.773371D+00
+              MO Center= -1.0D-15,  1.5D-10,  6.0D-01, r^2= 9.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      2.609801  1 O  s                 32     -2.025375  2 C  pz         
+    13     -1.817143  1 O  pz                46     -1.363677  2 C  dzz        
+    33     -1.246329  2 C  s                 23      1.207049  1 O  dzz        
+    21     -0.633759  1 O  dyy               18     -0.585342  1 O  dxx        
+    29     -0.572865  2 C  s                 28      0.450552  2 C  pz         
+ 
+ Vector   47  Occ=0.000000D+00  E= 4.957949D+00
+              MO Center= -2.5D-15, -8.2D-13,  6.6D-01, r^2= 5.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.558723  1 O  px                 3     -1.278679  1 O  px         
+    11     -0.922149  1 O  px                15      0.442975  1 O  px         
+    38     -0.194939  2 C  px                43     -0.147568  2 C  dxz        
+    34      0.117748  2 C  px                30     -0.061513  2 C  px         
+    20     -0.047257  1 O  dxz               26      0.036288  2 C  px         
+ 
+ Vector   48  Occ=0.000000D+00  E= 5.008522D+00
+              MO Center=  3.0D-17, -1.1D-11,  6.5D-01, r^2= 5.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.583064  1 O  py                 4     -1.279048  1 O  py         
+    12     -0.972378  1 O  py                16      0.392197  1 O  py         
+    35      0.342982  2 C  py                45     -0.292916  2 C  dyz        
+    39     -0.180371  2 C  py                48     -0.138942  3 H  s          
+    51      0.138942  4 H  s                 22     -0.069448  1 O  dyz        
+ 
+ Vector   49  Occ=0.000000D+00  E= 5.553923D+00
+              MO Center=  4.1D-15, -2.1D-11,  7.5D-01, r^2= 6.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.983692  1 O  pz                10     -1.954898  1 O  s          
+    14      1.431790  1 O  s                 32      1.227274  2 C  pz         
+     5     -1.186689  1 O  pz                46      0.968815  2 C  dzz        
+     6     -0.955357  1 O  s                 21      0.758696  1 O  dyy        
+    18      0.743042  1 O  dxx               37     -0.535078  2 C  s          
+ 
+ Vector   50  Occ=0.000000D+00  E= 6.387587D+00
+              MO Center= -4.0D-16,  4.6D-11,  4.2D-01, r^2= 5.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.227346  1 O  s                 23     -1.899003  1 O  dzz        
+    18     -1.386522  1 O  dxx               21     -1.373976  1 O  dyy        
+     9      1.148885  1 O  pz                10      1.004408  1 O  s          
+    32      0.994519  2 C  pz                46      0.854741  2 C  dzz        
+     2     -0.639226  1 O  s                 14     -0.586043  1 O  s          
+ 
+ Vector   51  Occ=0.000000D+00  E= 2.637508D+01
+              MO Center=  8.0D-18,  4.7D-13, -5.2D-01, r^2= 1.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      2.572853  2 C  s                 24     -2.112682  2 C  s          
+    33     -1.152177  2 C  s                 29     -1.087339  2 C  s          
+    46      0.668561  2 C  dzz               44      0.665004  2 C  dyy        
+    41      0.646976  2 C  dxx               14      0.608581  1 O  s          
+    17     -0.262207  1 O  pz                37     -0.176994  2 C  s          
+ 
+ Vector   52  Occ=0.000000D+00  E= 5.530565D+01
+              MO Center= -2.9D-18,  1.2D-13,  6.7D-01, r^2= 7.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      2.716921  1 O  s                  1     -2.322195  1 O  s          
+     6     -1.092194  1 O  s                 23      0.614100  1 O  dzz        
+    18      0.568347  1 O  dxx               21      0.567123  1 O  dyy        
+    10     -0.467876  1 O  s                 14      0.277263  1 O  s          
+    37     -0.125635  2 C  s                 32     -0.105664  2 C  pz         
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.13894085
+
+ moments of inertia (a.u.)
+ ------------------
+          52.580104018329           0.000000000000           0.000000000000
+           0.000000000000          46.260024154175           0.000000000000
+           0.000000000000           0.000000000000           6.320079864154
+ 
+     Multipole analysis of the density
+     ---------------------------------
+ 
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000     -8.000000     -8.000000     16.000000
+ 
+     1   1 0 0      0.000000      0.000000      0.000000      0.000000
+     1   0 1 0      0.000000      0.000000      0.000000      0.000000
+     1   0 0 1     -1.337484     -0.668740     -0.668740     -0.000004
+ 
+     2   2 0 0     -8.723205     -4.361602     -4.361602      0.000000
+     2   1 1 0      0.000000      0.000000      0.000000      0.000000
+     2   1 0 1      0.000000      0.000000      0.000000      0.000000
+     2   0 2 0     -8.534907     -7.402958     -7.402958      6.271009
+     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 0 2     -9.149886    -18.484111    -18.484111     27.818335
+ 
+                                NWChem TDDFT Module
+                                -------------------
+ 
+ 
+            General Information
+            -------------------
+           No. of orbitals :     104
+            Alpha orbitals :      52
+             Beta orbitals :      52
+        Alpha frozen cores :       0
+         Beta frozen cores :       0
+     Alpha frozen virtuals :       0
+      Beta frozen virtuals :       0
+         Spin multiplicity :       1
+    Number of AO functions :      52
+        Use of symmetry is : off
+      Symmetry adaption is : off
+         Schwarz screening :  0.10D-07
+ 
+              XC Information
+              --------------
+                  B3LYP Method XC Potential
+              Hartree-Fock (Exact) Exchange   0.20          
+                 Slater Exchange Functional   0.80 local    
+             Becke 1988 Exchange Functional   0.72 non-local
+       Lee-Yang-Parr Correlation Functional   0.81          
+           VWN I RPA Correlation Functional   0.19 local    
+ 
+             TDDFT Information
+             -----------------
+          Calculation type : TDDFT             
+         Wavefunction type : Restricted singlets
+          No. of electrons :      16
+           Alpha electrons :       8
+            Beta electrons :       8
+              No. of roots :      10
+          Max subspacesize :    6000
+            Max iterations :     100
+               Target root :       1
+           Target symmetry : none
+      Symmetry restriction : off
+                 Algorithm : Incore multiple tensor contraction
+        Davidson threshold :  0.10D-03
+ in cosmo_initialize ...
+ calling solv_data for solv:methanol
+ 
+ solvent parameters
+ solvname_short: methanol
+ solvname_long:  methanol                           
+ dielec:       32.6130
+ dielecinf:     1.7657
+ nonaqueous SMD model solvent descriptors
+ dielec:       32.6130
+ sola:          0.4300
+ solb:          0.4700
+ solc:          0.0000
+ solg:         31.7700
+ solh:          0.0000
+ soln:          1.3288
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1    0.00000000    0.00000000    1.27426302     1.520
+     2    0.00000000    0.00000000   -0.99749753     1.850
+     3    0.00000000    1.77073561   -2.10456138     1.200
+     4    0.00000000   -1.77073561   -2.10456138     1.200
+ number of segments per atom =        128
+ number of   points per atom =        128
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     80,     0 )       0
+    2 (     84,     0 )       0
+    3 (     56,     0 )       0
+    4 (     56,     0 )       0
+ number of -cosmo- surface points =      276
+ molecular surface =     53.589 angstrom**2
+ molecular volume  =     28.564 angstrom**3
+ nat:                      4
+ ixmem:                   1008
+ calling mnsol_interface()
+ G(SMD-CDS) energy (kcal/mol)  =     3.734
+ SMD-CDS SASA (angstrom**2)    =    74.096
+
+ 
+            Memory Information
+            ------------------
+          Available GA space size is        1887433268 doubles
+          Available MA space size is          18869548 doubles
+          Length of a trial vector is          352
+          Estimated peak GA usage is           8682176 doubles
+          Estimated peak MA usage is             71000 doubles
+ 
+   10 smallest eigenvalue differences (eV) 
+--------------------------------------------------------
+  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
+--------------------------------------------------------
+    1    1    8    9 a        -0.280    -0.067     5.813
+    2    1    8   10 a        -0.280     0.017     8.083
+    3    1    8   11 a        -0.280     0.038     8.660
+    4    1    8   12 a        -0.280     0.050     8.997
+    5    1    8   13 a        -0.280     0.063     9.338
+    6    1    7    9 a        -0.419    -0.067     9.590
+    7    1    6    9 a        -0.470    -0.067    10.977
+    8    1    8   14 a        -0.280     0.143    11.523
+    9    1    7   10 a        -0.419     0.017    11.860
+   10    1    5    9 a        -0.505    -0.067    11.931
+--------------------------------------------------------
+
+  Entering Davidson iterations
+  Restricted singlet excited states
+
+  Iter   NTrls   NConv    DeltaV     DeltaE      Time   
+  ----  ------  ------  ---------  ---------  --------- 
+    1     10       0     0.59E+00   0.10+100        0.3
+    2     30       0     0.12E+00   0.45E-01        0.5
+    3     50       0     0.31E-01   0.78E-02        0.6
+    4     70       2     0.12E-01   0.44E-03        0.6
+    5     86       4     0.44E-02   0.57E-04        0.5
+    6     98       7     0.15E-02   0.61E-05        0.4
+    7    104       9     0.42E-03   0.62E-06        0.3
+    8    106       9     0.13E-03   0.42E-07        0.2
+    9    108      10     0.74E-04   0.31E-08        0.2
+  ----  ------  ------  ---------  ---------  --------- 
+  Convergence criterion met
+ 
+  Ground state a        -114.540459033638 a.u.
+ 
+  ----------------------------------------------------------------------------
+  Root   1 singlet a              0.141940083 a.u.                3.8624 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00000   Y -0.00000   Z -0.00000
+     Transition Moments   XX  0.00000  XY  0.66482  XZ  0.00000
+     Transition Moments   YY  0.00000  YZ -0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000067
+     Magnetic Dipole                               0.0000018822
+     Total Oscillator Strength                     0.0000018889
+ 
+     Occ.    8  a   ---  Virt.    9  a    0.99808 X
+     Occ.    8  a   ---  Virt.   13  a   -0.05298 X
+  ----------------------------------------------------------------------------
+  Root   2 singlet a              0.255979382 a.u.                6.9656 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y -0.13153   Z -0.00000
+     Transition Moments   XX  0.00000  XY -0.00000  XZ  0.00000
+     Transition Moments   YY  0.00000  YZ  1.69524  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0029522080
+     Electric Quadrupole                           0.0000002567
+     Magnetic Dipole                               0.0000010483
+     Total Oscillator Strength                     0.0029535129
+ 
+     Occ.    8  a   ---  Virt.   10  a   -0.99305 X
+     Occ.    8  a   ---  Virt.   11  a   -0.10722 X
+  ----------------------------------------------------------------------------
+  Root   3 singlet a              0.280938254 a.u.                7.6447 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y  0.54046   Z  0.00000
+     Transition Moments   XX -0.00000  XY -0.00000  XZ  0.00000
+     Transition Moments   YY -0.00000  YZ -0.81729  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0547069966
+     Electric Quadrupole                           0.0000000789
+     Magnetic Dipole                               0.0000002810
+     Total Oscillator Strength                     0.0547073565
+ 
+     Occ.    8  a   ---  Virt.   10  a    0.10782 X
+     Occ.    8  a   ---  Virt.   11  a   -0.99339 X
+  ----------------------------------------------------------------------------
+  Root   4 singlet a              0.293376037 a.u.                7.9832 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y  0.00000   Z -0.52379
+     Transition Moments   XX  0.14302  XY -0.00000  XZ  0.00000
+     Transition Moments   YY  0.92183  YZ -0.00000  ZZ  0.51447
+     Dipole Oscillator Strength                    0.0536587473
+     Electric Quadrupole                           0.0000000204
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0536587677
+ 
+     Occ.    8  a   ---  Virt.   12  a    0.99806 X
+  ----------------------------------------------------------------------------
+  Root   5 singlet a              0.302976019 a.u.                8.2444 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
+     Transition Moments   XX -0.00000  XY -0.15236  XZ -0.00000
+     Transition Moments   YY -0.00000  YZ  0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000034
+     Magnetic Dipole                               0.0000000070
+     Total Oscillator Strength                     0.0000000104
+ 
+     Occ.    8  a   ---  Virt.    9  a   -0.05191 X
+     Occ.    8  a   ---  Virt.   13  a   -0.99763 X
+  ----------------------------------------------------------------------------
+  Root   6 singlet a              0.336134763 a.u.                9.1467 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.03504   Y  0.00000   Z -0.00000
+     Transition Moments   XX  0.00000  XY  0.00000  XZ -1.13902
+     Transition Moments   YY  0.00000  YZ -0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0002751931
+     Electric Quadrupole                           0.0000002624
+     Magnetic Dipole                               0.0000071682
+     Total Oscillator Strength                     0.0002826236
+ 
+     Occ.    6  a   ---  Virt.    9  a   -0.99632 X
+     Occ.    6  a   ---  Virt.   13  a    0.05087 X
+  ----------------------------------------------------------------------------
+  Root   7 singlet a              0.352463379 a.u.                9.5910 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y -0.00000   Z  0.77749
+     Transition Moments   XX -0.62927  XY -0.00000  XZ -0.00000
+     Transition Moments   YY  0.26363  YZ  0.00000  ZZ  0.82638
+     Dipole Oscillator Strength                    0.1420400569
+     Electric Quadrupole                           0.0000001256
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.1420401825
+ 
+     Occ.    4  a   ---  Virt.   10  a    0.05868 X
+     Occ.    5  a   ---  Virt.   12  a    0.05699 X
+     Occ.    5  a   ---  Virt.   16  a    0.07083 X
+     Occ.    6  a   ---  Virt.   20  a   -0.07443 X
+     Occ.    7  a   ---  Virt.    9  a    0.94089 X
+     Occ.    7  a   ---  Virt.    9  a   -0.09620 Y
+     Occ.    7  a   ---  Virt.   13  a    0.06047 X
+     Occ.    8  a   ---  Virt.   16  a    0.29132 X
+     Occ.    8  a   ---  Virt.   22  a   -0.08258 X
+  ----------------------------------------------------------------------------
+  Root   8 singlet a              0.365224411 a.u.                9.9383 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00000   Y  0.00000   Z -0.00000
+     Transition Moments   XX  0.00000  XY  0.60281  XZ  0.00000
+     Transition Moments   YY  0.00000  YZ -0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000943
+     Magnetic Dipole                               0.0000012775
+     Total Oscillator Strength                     0.0000013717
+ 
+     Occ.    5  a   ---  Virt.    9  a   -0.99603 X
+     Occ.    5  a   ---  Virt.   13  a    0.06221 X
+  ----------------------------------------------------------------------------
+  Root   9 singlet a              0.390172304 a.u.               10.6171 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00000   Y  0.64156   Z  0.00000
+     Transition Moments   XX  0.00000  XY -0.00000  XZ  0.00000
+     Transition Moments   YY  0.00000  YZ -1.22957  ZZ  0.00000
+     Dipole Oscillator Strength                    0.1070643985
+     Electric Quadrupole                           0.0000004782
+     Magnetic Dipole                               0.0000037923
+     Total Oscillator Strength                     0.1070686690
+ 
+     Occ.    8  a   ---  Virt.   14  a   -0.95974 X
+     Occ.    8  a   ---  Virt.   15  a   -0.27050 X
+  ----------------------------------------------------------------------------
+  Root  10 singlet a              0.395223601 a.u.               10.7546 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.53676   Y  0.00000   Z -0.00000
+     Transition Moments   XX -0.00000  XY -0.00000  XZ -0.12264
+     Transition Moments   YY  0.00000  YZ -0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0759128881
+     Electric Quadrupole                           0.0000000049
+     Magnetic Dipole                               0.0000000007
+     Total Oscillator Strength                     0.0759128938
+ 
+     Occ.    7  a   ---  Virt.   10  a    0.99540 X
+     Occ.    7  a   ---  Virt.   11  a    0.07916 X
+ 
+              Target root =      1
+          Target symmetry = none
+      Ground state energy =   -114.540459033638
+        Excitation energy =      0.141940083494
+     Excited state energy =   -114.398518950144
+ 
+  stored tddft:energy   -114.398518950144     
+ fn_civecs: 
+ ./H2COMetnl_VEMExcSSP_TDB3LYP-2.civecs_singlet                                 
+                                                                                
+                                                                                
+                    
+  open iostat                      0
+
+  CI vectors are stored in ./H2COMetnl_VEMExcSSP_TDB3LYP-2.
+ 
+ 
+                           NWChem TDDFT Gradient Module
+                           ----------------------------
+ 
+ 
+ ./H2COMetnl_VEMExcSSP_TDB3LYP-2.civecs_singlet                                 
+                                                                                
+                                                                                
+                   
+ in cosmo_initialize ...
+ calling solv_data for solv:methanol
+ 
+ solvent parameters
+ solvname_short: methanol
+ solvname_long:  methanol                           
+ dielec:       32.6130
+ dielecinf:     1.7657
+ nonaqueous SMD model solvent descriptors
+ dielec:       32.6130
+ sola:          0.4300
+ solb:          0.4700
+ solc:          0.0000
+ solg:         31.7700
+ solh:          0.0000
+ soln:          1.3288
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1    0.00000000    0.00000000    1.27426302     1.520
+     2    0.00000000    0.00000000   -0.99749753     1.850
+     3    0.00000000    1.77073561   -2.10456138     1.200
+     4    0.00000000   -1.77073561   -2.10456138     1.200
+ number of segments per atom =        128
+ number of   points per atom =        128
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     80,     0 )       0
+    2 (     84,     0 )       0
+    3 (     56,     0 )       0
+    4 (     56,     0 )       0
+ number of -cosmo- surface points =      276
+ molecular surface =     53.589 angstrom**2
+ molecular volume  =     28.564 angstrom**3
+ nat:                      4
+ ixmem:                   1008
+ calling mnsol_interface()
+ G(SMD-CDS) energy (kcal/mol)  =     3.734
+ SMD-CDS SASA (angstrom**2)    =    74.096
+
+ Calculated gradients of:
+ Number of Singlet roots   1
+ Singlet roots    1 
+ 
+ Start at time  cpu:       15.7s  wall:       15.7s
+ 
+ nroot:                      1
+TDDFT Energy Check(  1) =       0.14194008350971
+
+
+Iterative solution of linear equations
+  No. of variables      352
+  No. of equations        1
+  Maximum subspace       40
+        Iterations      250
+       Convergence  1.0D-05
+        Start time     16.1
+
+
+   iter   nsub   residual    time
+   ----  ------  --------  ---------
+     1      1    6.67D-01      16.2
+     2      2    2.05D-02      16.3
+     3      3    4.87D-03      16.4
+     4      4    5.33D-04      16.5
+     5      5    1.02D-04      16.6
+     6      6    8.51D-06      16.7
+ 
+     Multipole analysis of the density
+     ---------------------------------
+ 
+     L   x y z        total
+     -   - - -        -----
+     0   0 0 0     -0.000000
+ 
+     1   1 0 0     -0.000000
+     1   0 1 0      0.000000
+     1   0 0 1     -0.976453
+ 
+     2   2 0 0    -10.556004
+     2   1 1 0     -0.000000
+     2   1 0 1      0.000000
+     2   0 2 0     -7.437446
+     2   0 1 1     -0.000000
+     2   0 0 2     -9.003032
+ 
+ 
+     No. of electrons (tr(P*S)):     0.1600000E+02
+ 
+
+                          COSMO-VEM solvation results
+                          ---------------------------
+ Reference for the VEM model:
+ Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.;
+ Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143
+
+ excitation spectrum data:  GS = initial state, ES = final state
+ iteration #3
+ (1)          GS equilibrium total free energy =      -114.5502993484
+ (2)               GS polarization free energy =        -0.0130834382 (   -0.3560 eV)
+ (3)                 GSRF ES total free energy =      -114.3955932631
+ (4)          GSRF ES polarization free energy =        -0.0053022916 (   -0.1443 eV)
+ (5)          GSRF excitation energy (3) - (1) =         0.1547060853 (    4.2098 eV)
+ (6)                  VEM ES total free energy =      -114.4037149140
+ (7)           VEM ES polarization free energy =        -0.0099466426 (   -0.2707 eV)
+ (8)        fast polarization component of (7) =        -0.0099466426 (   -0.2707 eV)
+ (9)                 1/2 * delV * delQdyn term =        -0.0046443510 (   -0.1264 eV)
+ (10) VEM vertical excitation energy (6) - (1) =         0.1465844344 (    3.9888 eV)
+ 
+ TDDFT Gradient time  cpu:        1.4s  wall:        1.4s
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ O                          6-311+G*                10       23   5s4p1d
+ C                          6-311+G*                10       23   5s4p1d
+ H                          6-311+G*                 3        3   3s
+
+
+ in cosmo_initialize ...
+ calling solv_data for solv:methanol
+ 
+ solvent parameters
+ solvname_short: methanol
+ solvname_long:  methanol                           
+ dielec:       32.6130
+ dielecinf:     1.7657
+ nonaqueous SMD model solvent descriptors
+ dielec:       32.6130
+ sola:          0.4300
+ solb:          0.4700
+ solc:          0.0000
+ solg:         31.7700
+ solh:          0.0000
+ soln:          1.3288
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  32.61
+ screen = (eps-1)/(eps    )    =   0.96934
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1    0.00000000    0.00000000    1.27426302     1.520
+     2    0.00000000    0.00000000   -0.99749753     1.850
+     3    0.00000000    1.77073561   -2.10456138     1.200
+     4    0.00000000   -1.77073561   -2.10456138     1.200
+ number of segments per atom =        128
+ number of   points per atom =        128
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     80,     0 )       0
+    2 (     84,     0 )       0
+    3 (     56,     0 )       0
+    4 (     56,     0 )       0
+ number of -cosmo- surface points =      276
+ molecular surface =     53.589 angstrom**2
+ molecular volume  =     28.564 angstrom**3
+ -lineq- algorithm             =   0
+ -bem- low  level              =   3
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  8.000  1.520
+    2  6.000  1.850
+    3  1.000  1.200
+    4  1.000  1.200
+ ...... end of -cosmo- initialization ......
+
+
+ nat:                      4
+ ixmem:                   1008
+ calling mnsol_interface()
+ G(SMD-CDS) energy (kcal/mol)  =     3.734
+ SMD-CDS SASA (angstrom**2)    =    74.096
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     4
+          No. of electrons :    16
+           Alpha electrons :     8
+            Beta electrons :     8
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          AO basis - number of functions:    52
+                     number of shells:    26
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60       49           8.0       434
+          C                   0.70       49           8.0       434
+          H                   0.35       45           8.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   188
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:     17.2
+   Time prior to 1st pass:     17.2
+
+ Grid_pts file          = ./H2COMetnl_VEMExcSSP_TDB3LYP-2.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =  28145849
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                 230
+          Stack Space remaining (MW):       26.21            26213980
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+     COSMO solvation phase
+ d= 0,ls=0.0          1   -114.5404584267 -1.46D+02  0.00D+00              17.2
+ d= 0,ls=0.0          2   -114.5404584267  0.00D+00  0.00D+00              17.2
+
+
+         Total DFT energy =     -114.540458426652
+      One electron energy =     -217.836286027445
+           Coulomb energy =       86.521253456960
+    Exchange-Corr. energy =      -14.715570316232
+ Nuclear repulsion energy =       31.351889783872
+
+             COSMO energy =        0.138254676194
+
+ Numeric. integr. density =       16.000000799352
+
+     Total iterative time =      0.1s
+
+
+ 
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+ 
+ Vector    1  Occ=2.000000D+00  E=-1.914931D+01
+              MO Center=  6.2D-18,  1.9D-15,  6.7D-01, r^2= 1.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.551756  1 O  s                  2      0.466321  1 O  s          
+ 
+ Vector    2  Occ=2.000000D+00  E=-1.028675D+01
+              MO Center= -3.8D-17, -1.5D-13, -5.3D-01, r^2= 2.8D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.563595  2 C  s                 25      0.459642  2 C  s          
+ 
+ Vector    3  Occ=2.000000D+00  E=-1.078740D+00
+              MO Center=  1.9D-16,  9.6D-12,  3.3D-01, r^2= 4.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.502222  1 O  s                 10      0.337581  1 O  s          
+    29      0.255810  2 C  s                  2     -0.174312  1 O  s          
+     9     -0.113734  1 O  pz                32      0.109585  2 C  pz         
+     1     -0.108591  1 O  s                 25     -0.097920  2 C  s          
+    28      0.093688  2 C  pz                33      0.089424  2 C  s          
+ 
+ Vector    4  Occ=2.000000D+00  E=-6.439096D-01
+              MO Center=  1.3D-16, -8.9D-10, -5.9D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29      0.422453  2 C  s                 33      0.324454  2 C  s          
+    10     -0.260853  1 O  s                  6     -0.242881  1 O  s          
+    25     -0.146720  2 C  s                 32     -0.136993  2 C  pz         
+    47      0.110543  3 H  s                 50      0.110543  4 H  s          
+    48      0.106052  3 H  s                 51      0.106052  4 H  s          
+ 
+ Vector    5  Occ=2.000000D+00  E=-5.052916D-01
+              MO Center= -5.0D-17, -1.4D-10, -3.6D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.310623  2 C  py                 8      0.215866  1 O  py         
+    27      0.199093  2 C  py                35      0.173763  2 C  py         
+    12      0.157249  1 O  py                 4      0.146794  1 O  py         
+    48      0.128643  3 H  s                 51     -0.128643  4 H  s          
+    47      0.116149  3 H  s                 50     -0.116149  4 H  s          
+ 
+ Vector    6  Occ=2.000000D+00  E=-4.702347D-01
+              MO Center= -2.6D-16,  4.7D-10,  4.3D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.341992  1 O  pz                10      0.317895  1 O  s          
+    32     -0.254285  2 C  pz                 5      0.242690  1 O  pz         
+    13      0.216866  1 O  pz                 6      0.192719  1 O  s          
+    28     -0.175345  2 C  pz                36     -0.124961  2 C  pz         
+    14      0.108712  1 O  s                 48      0.069142  3 H  s          
+ 
+ Vector    7  Occ=2.000000D+00  E=-4.192634D-01
+              MO Center= -8.9D-17,  1.5D-12,  2.9D-01, r^2= 9.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.354811  1 O  px                11      0.295390  1 O  px         
+    30      0.245857  2 C  px                 3      0.241143  1 O  px         
+    26      0.156413  2 C  px                34      0.154837  2 C  px         
+    43      0.068443  2 C  dxz               20     -0.041327  1 O  dxz        
+    15      0.032745  1 O  px         
+ 
+ Vector    8  Occ=2.000000D+00  E=-2.804547D-01
+              MO Center= -5.6D-18,  1.9D-10,  1.1D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.378830  1 O  py                12      0.371033  1 O  py         
+     4      0.263037  1 O  py                48     -0.176553  3 H  s          
+    51      0.176553  4 H  s                 49     -0.144643  3 H  s          
+    52      0.144643  4 H  s                 31     -0.129253  2 C  py         
+    45      0.116729  2 C  dyz               16      0.115267  1 O  py         
+ 
+ Vector    9  Occ=0.000000D+00  E=-6.684982D-02
+              MO Center=  2.1D-15, -6.6D-12, -3.0D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.559839  2 C  px                30      0.346187  2 C  px         
+    11     -0.338974  1 O  px                15     -0.303105  1 O  px         
+    38      0.283593  2 C  px                 7     -0.273517  1 O  px         
+    26      0.222078  2 C  px                 3     -0.189252  1 O  px         
+    43     -0.066894  2 C  dxz        
+ 
+ Vector   10  Occ=0.000000D+00  E= 1.659138D-02
+              MO Center= -1.5D-15, -3.0D-10, -2.6D-01, r^2= 8.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      2.280441  2 C  s                 14     -1.513908  1 O  s          
+    17      0.444421  1 O  pz                36      0.446222  2 C  pz         
+    40      0.312944  2 C  pz                29     -0.193284  2 C  s          
+    10     -0.158364  1 O  s                 33      0.122306  2 C  s          
+    49     -0.117115  3 H  s                 52     -0.117115  4 H  s          
+ 
+ Vector   11  Occ=0.000000D+00  E= 3.778337D-02
+              MO Center= -2.0D-15, -2.7D-10, -1.0D+00, r^2= 9.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      1.401440  2 C  pz                14     -1.125074  1 O  s          
+    33      0.768533  2 C  s                 37      0.290616  2 C  s          
+    10     -0.237362  1 O  s                 17      0.195829  1 O  pz         
+    49      0.143275  3 H  s                 52      0.143275  4 H  s          
+    36      0.141882  2 C  pz                 6     -0.127288  1 O  s          
+ 
+ Vector   12  Occ=0.000000D+00  E= 5.018845D-02
+              MO Center= -2.2D-17,  6.5D-10, -5.8D-01, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.484175  2 C  py                49     -0.396564  3 H  s          
+    52      0.396564  4 H  s                 16     -0.247523  1 O  py         
+    31     -0.188110  2 C  py                35     -0.166697  2 C  py         
+    48      0.091491  3 H  s                 51     -0.091491  4 H  s          
+    27     -0.090417  2 C  py                12      0.051903  1 O  py         
+ 
+ Vector   13  Occ=0.000000D+00  E= 6.269913D-02
+              MO Center= -2.8D-15, -2.2D-13, -5.4D-01, r^2= 9.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    38      1.203847  2 C  px                34     -0.443634  2 C  px         
+    30     -0.168990  2 C  px                26     -0.128904  2 C  px         
+    11      0.077017  1 O  px                15     -0.048355  1 O  px         
+ 
+ Vector   14  Occ=0.000000D+00  E= 1.430019D-01
+              MO Center=  3.0D-15, -2.7D-09, -1.3D+00, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49     -2.186424  3 H  s                 52     -2.186424  4 H  s          
+    33      2.006298  2 C  s                 37      1.766488  2 C  s          
+    40     -0.909953  2 C  pz                36     -0.858112  2 C  pz         
+    14      0.433969  1 O  s                 48     -0.236626  3 H  s          
+    51     -0.236626  4 H  s                 17      0.195717  1 O  pz         
+ 
+ Vector   15  Occ=0.000000D+00  E= 1.691801D-01
+              MO Center=  3.9D-15, -7.6D-11,  1.2D+00, r^2= 5.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.188432  1 O  pz                33      1.151754  2 C  s          
+    14     -1.091512  1 O  s                 49      0.833281  3 H  s          
+    52      0.833281  4 H  s                 37     -0.525880  2 C  s          
+    36      0.327785  2 C  pz                40     -0.273339  2 C  pz         
+    13     -0.265735  1 O  pz                10     -0.104616  1 O  s          
+ 
+ Vector   16  Occ=0.000000D+00  E= 1.897573D-01
+              MO Center= -2.6D-17,  1.9D-09, -1.6D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      1.697210  3 H  s                 52     -1.697210  4 H  s          
+    16     -1.035307  1 O  py                35     -0.689887  2 C  py         
+    12      0.505003  1 O  py                39     -0.298225  2 C  py         
+    31     -0.190880  2 C  py                 8      0.151645  1 O  py         
+     4      0.134161  1 O  py                27     -0.115580  2 C  py         
+ 
+ Vector   17  Occ=0.000000D+00  E= 2.065525D-01
+              MO Center= -2.7D-14, -1.5D-14,  4.9D-01, r^2= 7.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      1.939267  1 O  px                38     -1.061124  2 C  px         
+    11     -0.533636  1 O  px                34     -0.210166  2 C  px         
+     7     -0.145711  1 O  px                 3     -0.135029  1 O  px         
+    30      0.095087  2 C  px         
+ 
+ Vector   18  Occ=0.000000D+00  E= 2.285124D-01
+              MO Center=  5.3D-18,  1.2D-09, -2.2D-01, r^2= 8.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49     -2.173947  3 H  s                 52      2.173947  4 H  s          
+    39      2.086089  2 C  py                16     -1.894094  1 O  py         
+    35      1.500506  2 C  py                31      0.206384  2 C  py         
+    48     -0.189582  3 H  s                 51      0.189582  4 H  s          
+    27      0.164750  2 C  py                12      0.143168  1 O  py         
+ 
+ Vector   19  Occ=0.000000D+00  E= 2.610208D-01
+              MO Center=  1.8D-14,  2.8D-11,  5.8D-01, r^2= 7.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      5.608140  1 O  s                 37     -2.983829  2 C  s          
+    40     -1.622084  2 C  pz                10     -1.560599  1 O  s          
+    33     -1.369209  2 C  s                 17     -0.781763  1 O  pz         
+     6     -0.199214  1 O  s                 49      0.130594  3 H  s          
+    52      0.130594  4 H  s                 32      0.129484  2 C  pz         
+ 
+ Vector   20  Occ=0.000000D+00  E= 3.333044D-01
+              MO Center=  3.0D-15, -8.6D-11, -8.5D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      5.169343  1 O  s                 33     -3.850560  2 C  s          
+    36     -3.242026  2 C  pz                37     -1.853872  2 C  s          
+    17     -1.779428  1 O  pz                10      1.433990  1 O  s          
+    13     -1.094374  1 O  pz                48     -0.315784  3 H  s          
+    51     -0.315784  4 H  s                 29     -0.243431  2 C  s          
+ 
+ Vector   21  Occ=0.000000D+00  E= 4.605857D-01
+              MO Center=  1.9D-14, -9.4D-09, -9.7D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      2.872453  1 O  s                 33     -2.533887  2 C  s          
+    49     -2.060450  3 H  s                 52     -2.060450  4 H  s          
+    48      1.297184  3 H  s                 51      1.297184  4 H  s          
+    40     -0.949845  2 C  pz                17     -0.922444  1 O  pz         
+    37      0.860433  2 C  s                 36     -0.660073  2 C  pz         
+ 
+ Vector   22  Occ=0.000000D+00  E= 4.778948D-01
+              MO Center=  3.5D-17,  8.7D-09, -4.1D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.821661  2 C  py                48     -1.403876  3 H  s          
+    51      1.403876  4 H  s                 49      1.031238  3 H  s          
+    52     -1.031238  4 H  s                 39     -0.784402  2 C  py         
+    12     -0.426971  1 O  py                16     -0.154295  1 O  py         
+     8     -0.133538  1 O  py                31      0.104712  2 C  py         
+ 
+ Vector   23  Occ=0.000000D+00  E= 5.052475D-01
+              MO Center= -1.6D-14, -5.9D-13, -5.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.726307  2 C  px                30     -0.907089  2 C  px         
+    38     -0.645483  2 C  px                26     -0.254252  2 C  px         
+    11     -0.170433  1 O  px                15     -0.165389  1 O  px         
+    43     -0.057208  2 C  dxz                7      0.050583  1 O  px         
+    20      0.029492  1 O  dxz        
+ 
+ Vector   24  Occ=0.000000D+00  E= 6.084681D-01
+              MO Center=  1.9D-16, -4.5D-09, -8.7D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      3.437517  2 C  s                 49     -1.730840  3 H  s          
+    52     -1.730840  4 H  s                 36     -1.018846  2 C  pz         
+    37      1.006607  2 C  s                 32      0.993709  2 C  pz         
+    29     -0.744843  2 C  s                 14     -0.681077  1 O  s          
+    13      0.675794  1 O  pz                10     -0.343576  1 O  s          
+ 
+ Vector   25  Occ=0.000000D+00  E= 6.289688D-01
+              MO Center= -8.3D-19,  5.4D-09, -6.8D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      3.256119  2 C  py                49     -2.754037  3 H  s          
+    52      2.754037  4 H  s                 39      1.049077  2 C  py         
+    31     -1.034417  2 C  py                16     -1.004134  1 O  py         
+    12     -0.303534  1 O  py                27     -0.268822  2 C  py         
+    48      0.147564  3 H  s                 51     -0.147564  4 H  s          
+ 
+ Vector   26  Occ=0.000000D+00  E= 7.594482D-01
+              MO Center= -3.5D-15,  8.3D-11,  2.7D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      6.274209  2 C  s                 14     -4.234303  1 O  s          
+    17      2.187404  1 O  pz                29     -1.919419  2 C  s          
+    36      1.904385  2 C  pz                37      1.000961  2 C  s          
+    10     -0.721872  1 O  s                 32     -0.552077  2 C  pz         
+    44     -0.324450  2 C  dyy               41     -0.285065  2 C  dxx        
+ 
+ Vector   27  Occ=0.000000D+00  E= 1.001108D+00
+              MO Center= -3.0D-15,  1.5D-12,  7.0D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      4.166244  2 C  s                 14     -2.975003  1 O  s          
+    13      2.928526  1 O  pz                10     -2.371817  1 O  s          
+    36      2.097463  2 C  pz                 9     -0.673706  1 O  pz         
+    37      0.648698  2 C  s                 32      0.404027  2 C  pz         
+    46      0.385748  2 C  dzz                6      0.263635  1 O  s          
+ 
+ Vector   28  Occ=0.000000D+00  E= 1.045468D+00
+              MO Center=  1.9D-15,  2.4D-12,  6.9D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.870656  1 O  px                15     -1.201774  1 O  px         
+     7     -0.855277  1 O  px                38      0.495544  2 C  px         
+     3     -0.262251  1 O  px                30     -0.159269  2 C  px         
+    34     -0.156519  2 C  px                20      0.040373  1 O  dxz        
+ 
+ Vector   29  Occ=0.000000D+00  E= 1.075897D+00
+              MO Center=  9.7D-17, -1.1D-11,  7.1D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.992432  1 O  py                16     -1.210225  1 O  py         
+     8     -0.822532  1 O  py                39      0.605094  2 C  py         
+    35     -0.355641  2 C  py                45     -0.310230  2 C  dyz        
+     4     -0.242502  1 O  py                48      0.209213  3 H  s          
+    51     -0.209213  4 H  s                 31     -0.201584  2 C  py         
+ 
+ Vector   30  Occ=0.000000D+00  E= 1.209926D+00
+              MO Center=  4.5D-18,  2.2D-12, -5.1D-01, r^2= 7.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      1.715814  2 C  dxy               19      0.127636  1 O  dxy        
+ 
+ Vector   31  Occ=0.000000D+00  E= 1.333526D+00
+              MO Center=  1.5D-15,  2.1D-10,  6.7D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      4.543924  1 O  s                 14     -3.127636  1 O  s          
+     6     -1.605436  1 O  s                 37      1.344393  2 C  s          
+    40      0.803108  2 C  pz                36     -0.726532  2 C  pz         
+    32     -0.463877  2 C  pz                13     -0.461495  1 O  pz         
+    33     -0.456484  2 C  s                 29     -0.390988  2 C  s          
+ 
+ Vector   32  Occ=0.000000D+00  E= 1.352422D+00
+              MO Center=  8.7D-16, -2.5D-12, -3.6D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    43      1.776229  2 C  dxz               11     -0.541799  1 O  px         
+    34      0.300437  2 C  px                20     -0.245313  1 O  dxz        
+    15      0.194916  1 O  px                38     -0.128865  2 C  px         
+     7     -0.063175  1 O  px                 3     -0.055029  1 O  px         
+    30     -0.038030  2 C  px         
+ 
+ Vector   33  Occ=0.000000D+00  E= 1.483089D+00
+              MO Center=  1.5D-16, -2.8D-09, -6.3D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      2.028703  2 C  s                 48     -1.257075  3 H  s          
+    51     -1.257075  4 H  s                 44      0.970997  2 C  dyy        
+    10     -0.957452  1 O  s                 41     -0.934073  2 C  dxx        
+    49      0.556916  3 H  s                 52      0.556916  4 H  s          
+    13      0.510710  1 O  pz                14     -0.504564  1 O  s          
+ 
+ Vector   34  Occ=0.000000D+00  E= 1.529232D+00
+              MO Center=  2.6D-18,  8.9D-10, -5.4D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      1.901038  2 C  dyz               48      1.483362  3 H  s          
+    51     -1.483362  4 H  s                 35     -1.014266  2 C  py         
+    49     -0.680658  3 H  s                 52      0.680658  4 H  s          
+    39      0.331549  2 C  py                31     -0.242668  2 C  py         
+    47     -0.231906  3 H  s                 50      0.231906  4 H  s          
+ 
+ Vector   35  Occ=0.000000D+00  E= 1.898392D+00
+              MO Center=  4.7D-16, -3.5D-10, -5.9D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      2.713944  2 C  s                 14     -1.887552  1 O  s          
+    36      1.642192  2 C  pz                46      1.206145  2 C  dzz        
+    10     -1.057978  1 O  s                 17      0.816382  1 O  pz         
+    41     -0.780592  2 C  dxx               44     -0.683341  2 C  dyy        
+     9      0.618063  1 O  pz                37      0.538771  2 C  s          
+ 
+ Vector   36  Occ=0.000000D+00  E= 2.302983D+00
+              MO Center= -8.9D-17,  2.6D-08, -1.0D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.614090  3 H  s                 51      1.614090  4 H  s          
+    49     -1.526384  3 H  s                 52     -1.526384  4 H  s          
+    47     -0.976338  3 H  s                 50     -0.976338  4 H  s          
+    37      0.795780  2 C  s                 32      0.781065  2 C  pz         
+    14      0.492429  1 O  s                 28     -0.484025  2 C  pz         
+ 
+ Vector   37  Occ=0.000000D+00  E= 2.347235D+00
+              MO Center= -3.8D-20, -2.5D-08, -7.6D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      1.482287  3 H  s                 52     -1.482287  4 H  s          
+    48     -1.321452  3 H  s                 51      1.321452  4 H  s          
+    31      1.001064  2 C  py                47      0.834994  3 H  s          
+    50     -0.834994  4 H  s                 27     -0.726686  2 C  py         
+    35     -0.675667  2 C  py                39     -0.603091  2 C  py         
+ 
+ Vector   38  Occ=0.000000D+00  E= 2.589831D+00
+              MO Center= -2.4D-15,  9.8D-13, -4.7D-01, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.467387  2 C  px                26     -1.263290  2 C  px         
+    34     -0.884739  2 C  px                20     -0.432789  1 O  dxz        
+    43     -0.239919  2 C  dxz               38      0.218081  2 C  px         
+    15      0.109644  1 O  px                11      0.062330  1 O  px         
+     7     -0.039798  1 O  px                 3     -0.025714  1 O  px         
+ 
+ Vector   39  Occ=0.000000D+00  E= 2.826419D+00
+              MO Center= -3.2D-17,  1.7D-12,  6.5D-01, r^2= 4.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      1.734516  1 O  dxy               42     -0.284287  2 C  dxy        
+ 
+ Vector   40  Occ=0.000000D+00  E= 2.829120D+00
+              MO Center=  2.3D-16, -2.8D-11,  4.9D-01, r^2= 7.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.256431  2 C  s                 21     -0.831576  1 O  dyy        
+    18      0.800100  1 O  dxx               41     -0.605370  2 C  dxx        
+    14     -0.483299  1 O  s                 29      0.425749  2 C  s          
+    32      0.391843  2 C  pz                28     -0.288577  2 C  pz         
+    46     -0.277337  2 C  dzz               44     -0.268322  2 C  dyy        
+ 
+ Vector   41  Occ=0.000000D+00  E= 3.015812D+00
+              MO Center=  2.0D-15,  3.2D-09, -6.0D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      3.268749  2 C  s                 44     -1.571615  2 C  dyy        
+    14     -1.545120  1 O  s                 29      1.439498  2 C  s          
+    46     -1.343622  2 C  dzz               41     -1.234568  2 C  dxx        
+    17      0.668737  1 O  pz                47      0.527848  3 H  s          
+    50      0.527848  4 H  s                 25     -0.516939  2 C  s          
+ 
+ Vector   42  Occ=0.000000D+00  E= 3.074028D+00
+              MO Center= -8.6D-18, -2.4D-09, -7.0D-01, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.581903  2 C  py                35     -1.359481  2 C  py         
+    27     -1.151158  2 C  py                47     -0.765599  3 H  s          
+    50      0.765599  4 H  s                 48      0.629825  3 H  s          
+    51     -0.629825  4 H  s                 45     -0.561924  2 C  dyz        
+    16      0.320628  1 O  py                49      0.321744  3 H  s          
+ 
+ Vector   43  Occ=0.000000D+00  E= 3.237970D+00
+              MO Center=  4.3D-16, -3.8D-10, -5.4D-02, r^2= 8.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.857409  2 C  pz                33     -1.738104  2 C  s          
+    14      1.532860  1 O  s                 46      1.428004  2 C  dzz        
+    28     -1.125085  2 C  pz                36     -0.882245  2 C  pz         
+    29     -0.820524  2 C  s                 41      0.710645  2 C  dxx        
+     9      0.683622  1 O  pz                17     -0.612186  1 O  pz         
+ 
+ Vector   44  Occ=0.000000D+00  E= 3.312237D+00
+              MO Center=  2.3D-16,  1.9D-12,  4.9D-01, r^2= 7.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.827805  1 O  dxz               43      0.944795  2 C  dxz        
+    30      0.732328  2 C  px                11     -0.419051  1 O  px         
+    26     -0.410713  2 C  px                15      0.171419  1 O  px         
+    34     -0.170546  2 C  px         
+ 
+ Vector   45  Occ=0.000000D+00  E= 3.368397D+00
+              MO Center= -2.9D-17,  4.8D-10,  4.0D-01, r^2= 9.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.822829  1 O  dyz               45      1.185472  2 C  dyz        
+    31      0.482493  2 C  py                12     -0.449168  1 O  py         
+    49      0.343583  3 H  s                 52     -0.343583  4 H  s          
+    47      0.333169  3 H  s                 50     -0.333169  4 H  s          
+    48     -0.327347  3 H  s                 51      0.327347  4 H  s          
+ 
+ Vector   46  Occ=0.000000D+00  E= 3.773373D+00
+              MO Center= -1.0D-15,  1.5D-10,  6.0D-01, r^2= 9.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      2.609801  1 O  s                 32     -2.025375  2 C  pz         
+    13     -1.817143  1 O  pz                46     -1.363677  2 C  dzz        
+    33     -1.246329  2 C  s                 23      1.207049  1 O  dzz        
+    21     -0.633759  1 O  dyy               18     -0.585342  1 O  dxx        
+    29     -0.572865  2 C  s                 28      0.450552  2 C  pz         
+ 
+ Vector   47  Occ=0.000000D+00  E= 4.957950D+00
+              MO Center= -2.5D-15, -8.2D-13,  6.6D-01, r^2= 5.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.558723  1 O  px                 3     -1.278679  1 O  px         
+    11     -0.922149  1 O  px                15      0.442975  1 O  px         
+    38     -0.194939  2 C  px                43     -0.147568  2 C  dxz        
+    34      0.117748  2 C  px                30     -0.061513  2 C  px         
+    20     -0.047257  1 O  dxz               26      0.036288  2 C  px         
+ 
+ Vector   48  Occ=0.000000D+00  E= 5.008524D+00
+              MO Center=  3.0D-17, -1.1D-11,  6.5D-01, r^2= 5.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.583064  1 O  py                 4     -1.279048  1 O  py         
+    12     -0.972378  1 O  py                16      0.392197  1 O  py         
+    35      0.342982  2 C  py                45     -0.292916  2 C  dyz        
+    39     -0.180371  2 C  py                48     -0.138942  3 H  s          
+    51      0.138942  4 H  s                 22     -0.069448  1 O  dyz        
+ 
+ Vector   49  Occ=0.000000D+00  E= 5.553925D+00
+              MO Center=  4.1D-15, -2.1D-11,  7.5D-01, r^2= 6.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.983692  1 O  pz                10     -1.954898  1 O  s          
+    14      1.431790  1 O  s                 32      1.227274  2 C  pz         
+     5     -1.186689  1 O  pz                46      0.968815  2 C  dzz        
+     6     -0.955357  1 O  s                 21      0.758696  1 O  dyy        
+    18      0.743042  1 O  dxx               37     -0.535078  2 C  s          
+ 
+ Vector   50  Occ=0.000000D+00  E= 6.387588D+00
+              MO Center= -4.0D-16,  4.6D-11,  4.2D-01, r^2= 5.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.227346  1 O  s                 23     -1.899003  1 O  dzz        
+    18     -1.386522  1 O  dxx               21     -1.373976  1 O  dyy        
+     9      1.148885  1 O  pz                10      1.004408  1 O  s          
+    32      0.994519  2 C  pz                46      0.854741  2 C  dzz        
+     2     -0.639226  1 O  s                 14     -0.586043  1 O  s          
+ 
+ Vector   51  Occ=0.000000D+00  E= 2.637508D+01
+              MO Center=  8.0D-18,  4.7D-13, -5.2D-01, r^2= 1.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      2.572853  2 C  s                 24     -2.112682  2 C  s          
+    33     -1.152177  2 C  s                 29     -1.087339  2 C  s          
+    46      0.668561  2 C  dzz               44      0.665004  2 C  dyy        
+    41      0.646976  2 C  dxx               14      0.608581  1 O  s          
+    17     -0.262207  1 O  pz                37     -0.176994  2 C  s          
+ 
+ Vector   52  Occ=0.000000D+00  E= 5.530565D+01
+              MO Center= -2.9D-18,  1.2D-13,  6.7D-01, r^2= 7.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      2.716921  1 O  s                  1     -2.322195  1 O  s          
+     6     -1.092194  1 O  s                 23      0.614100  1 O  dzz        
+    18      0.568347  1 O  dxx               21      0.567123  1 O  dyy        
+    10     -0.467876  1 O  s                 14      0.277263  1 O  s          
+    37     -0.125635  2 C  s                 32     -0.105664  2 C  pz         
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.13894085
+
+ moments of inertia (a.u.)
+ ------------------
+          52.580104018329           0.000000000000           0.000000000000
+           0.000000000000          46.260024154175           0.000000000000
+           0.000000000000           0.000000000000           6.320079864154
+ 
+     Multipole analysis of the density
+     ---------------------------------
+ 
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000     -8.000000     -8.000000     16.000000
+ 
+     1   1 0 0      0.000000      0.000000      0.000000      0.000000
+     1   0 1 0      0.000000      0.000000      0.000000      0.000000
+     1   0 0 1     -1.337484     -0.668740     -0.668740     -0.000004
+ 
+     2   2 0 0     -8.723205     -4.361602     -4.361602      0.000000
+     2   1 1 0      0.000000      0.000000      0.000000      0.000000
+     2   1 0 1      0.000000      0.000000      0.000000      0.000000
+     2   0 2 0     -8.534907     -7.402958     -7.402958      6.271009
+     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 0 2     -9.149886    -18.484111    -18.484111     27.818335
+ 
+                                NWChem TDDFT Module
+                                -------------------
+ 
+ 
+            General Information
+            -------------------
+           No. of orbitals :     104
+            Alpha orbitals :      52
+             Beta orbitals :      52
+        Alpha frozen cores :       0
+         Beta frozen cores :       0
+     Alpha frozen virtuals :       0
+      Beta frozen virtuals :       0
+         Spin multiplicity :       1
+    Number of AO functions :      52
+        Use of symmetry is : off
+      Symmetry adaption is : off
+         Schwarz screening :  0.10D-07
+ 
+              XC Information
+              --------------
+                  B3LYP Method XC Potential
+              Hartree-Fock (Exact) Exchange   0.20          
+                 Slater Exchange Functional   0.80 local    
+             Becke 1988 Exchange Functional   0.72 non-local
+       Lee-Yang-Parr Correlation Functional   0.81          
+           VWN I RPA Correlation Functional   0.19 local    
+ 
+             TDDFT Information
+             -----------------
+          Calculation type : TDDFT             
+         Wavefunction type : Restricted singlets
+          No. of electrons :      16
+           Alpha electrons :       8
+            Beta electrons :       8
+              No. of roots :      10
+          Max subspacesize :    6000
+            Max iterations :     100
+               Target root :       1
+           Target symmetry : none
+      Symmetry restriction : off
+                 Algorithm : Incore multiple tensor contraction
+        Davidson threshold :  0.10D-03
+ in cosmo_initialize ...
+ calling solv_data for solv:methanol
+ 
+ solvent parameters
+ solvname_short: methanol
+ solvname_long:  methanol                           
+ dielec:       32.6130
+ dielecinf:     1.7657
+ nonaqueous SMD model solvent descriptors
+ dielec:       32.6130
+ sola:          0.4300
+ solb:          0.4700
+ solc:          0.0000
+ solg:         31.7700
+ solh:          0.0000
+ soln:          1.3288
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1    0.00000000    0.00000000    1.27426302     1.520
+     2    0.00000000    0.00000000   -0.99749753     1.850
+     3    0.00000000    1.77073561   -2.10456138     1.200
+     4    0.00000000   -1.77073561   -2.10456138     1.200
+ number of segments per atom =        128
+ number of   points per atom =        128
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     80,     0 )       0
+    2 (     84,     0 )       0
+    3 (     56,     0 )       0
+    4 (     56,     0 )       0
+ number of -cosmo- surface points =      276
+ molecular surface =     53.589 angstrom**2
+ molecular volume  =     28.564 angstrom**3
+ nat:                      4
+ ixmem:                   1008
+ calling mnsol_interface()
+ G(SMD-CDS) energy (kcal/mol)  =     3.734
+ SMD-CDS SASA (angstrom**2)    =    74.096
+
+ 
+            Memory Information
+            ------------------
+          Available GA space size is        1887433268 doubles
+          Available MA space size is          18869548 doubles
+          Length of a trial vector is          352
+          Estimated peak GA usage is           8682176 doubles
+          Estimated peak MA usage is             71000 doubles
+ 
+   10 smallest eigenvalue differences (eV) 
+--------------------------------------------------------
+  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
+--------------------------------------------------------
+    1    1    8    9 a        -0.280    -0.067     5.812
+    2    1    8   10 a        -0.280     0.017     8.083
+    3    1    8   11 a        -0.280     0.038     8.660
+    4    1    8   12 a        -0.280     0.050     8.997
+    5    1    8   13 a        -0.280     0.063     9.338
+    6    1    7    9 a        -0.419    -0.067     9.590
+    7    1    6    9 a        -0.470    -0.067    10.977
+    8    1    8   14 a        -0.280     0.143    11.523
+    9    1    7   10 a        -0.419     0.017    11.860
+   10    1    5    9 a        -0.505    -0.067    11.931
+--------------------------------------------------------
+
+  Entering Davidson iterations
+  Restricted singlet excited states
+
+  Iter   NTrls   NConv    DeltaV     DeltaE      Time   
+  ----  ------  ------  ---------  ---------  --------- 
+    1     10       0     0.59E+00   0.10+100        0.3
+    2     30       0     0.12E+00   0.45E-01        0.5
+    3     50       0     0.31E-01   0.78E-02        0.5
+    4     70       2     0.12E-01   0.44E-03        0.6
+    5     86       4     0.44E-02   0.57E-04        0.5
+    6     98       7     0.15E-02   0.61E-05        0.4
+    7    104       9     0.42E-03   0.62E-06        0.3
+    8    106       9     0.13E-03   0.42E-07        0.2
+    9    108      10     0.74E-04   0.31E-08        0.2
+  ----  ------  ------  ---------  ---------  --------- 
+  Convergence criterion met
+ 
+  Ground state a        -114.540458426652 a.u.
+ 
+  ----------------------------------------------------------------------------
+  Root   1 singlet a              0.141939275 a.u.                3.8624 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00000   Y -0.00000   Z  0.00000
+     Transition Moments   XX -0.00000  XY  0.66482  XZ  0.00000
+     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000067
+     Magnetic Dipole                               0.0000018822
+     Total Oscillator Strength                     0.0000018889
+ 
+     Occ.    8  a   ---  Virt.    9  a    0.99808 X
+     Occ.    8  a   ---  Virt.   13  a   -0.05298 X
+  ----------------------------------------------------------------------------
+  Root   2 singlet a              0.255978534 a.u.                6.9655 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00000   Y  0.13153   Z  0.00000
+     Transition Moments   XX -0.00000  XY  0.00000  XZ -0.00000
+     Transition Moments   YY -0.00000  YZ -1.69524  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0029521854
+     Electric Quadrupole                           0.0000002567
+     Magnetic Dipole                               0.0000010483
+     Total Oscillator Strength                     0.0029534903
+ 
+     Occ.    8  a   ---  Virt.   10  a    0.99305 X
+     Occ.    8  a   ---  Virt.   11  a    0.10722 X
+  ----------------------------------------------------------------------------
+  Root   3 singlet a              0.280937221 a.u.                7.6447 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y  0.54046   Z  0.00000
+     Transition Moments   XX -0.00000  XY -0.00000  XZ  0.00000
+     Transition Moments   YY -0.00000  YZ -0.81729  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0547068008
+     Electric Quadrupole                           0.0000000789
+     Magnetic Dipole                               0.0000002810
+     Total Oscillator Strength                     0.0547071607
+ 
+     Occ.    8  a   ---  Virt.   10  a    0.10782 X
+     Occ.    8  a   ---  Virt.   11  a   -0.99339 X
+  ----------------------------------------------------------------------------
+  Root   4 singlet a              0.293375065 a.u.                7.9831 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00000   Y  0.00000   Z -0.52379
+     Transition Moments   XX  0.14302  XY  0.00000  XZ -0.00000
+     Transition Moments   YY  0.92183  YZ -0.00000  ZZ  0.51447
+     Dipole Oscillator Strength                    0.0536585620
+     Electric Quadrupole                           0.0000000204
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0536585824
+ 
+     Occ.    8  a   ---  Virt.   12  a    0.99806 X
+  ----------------------------------------------------------------------------
+  Root   5 singlet a              0.302975068 a.u.                8.2444 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y  0.00000   Z  0.00000
+     Transition Moments   XX -0.00000  XY  0.15236  XZ  0.00000
+     Transition Moments   YY -0.00000  YZ -0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000034
+     Magnetic Dipole                               0.0000000070
+     Total Oscillator Strength                     0.0000000104
+ 
+     Occ.    8  a   ---  Virt.    9  a    0.05191 X
+     Occ.    8  a   ---  Virt.   13  a    0.99763 X
+  ----------------------------------------------------------------------------
+  Root   6 singlet a              0.336133408 a.u.                9.1467 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.03504   Y -0.00000   Z  0.00000
+     Transition Moments   XX -0.00000  XY  0.00000  XZ -1.13902
+     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0002751939
+     Electric Quadrupole                           0.0000002624
+     Magnetic Dipole                               0.0000071681
+     Total Oscillator Strength                     0.0002826245
+ 
+     Occ.    6  a   ---  Virt.    9  a   -0.99632 X
+     Occ.    6  a   ---  Virt.   13  a    0.05087 X
+  ----------------------------------------------------------------------------
+  Root   7 singlet a              0.352462340 a.u.                9.5910 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00000   Y -0.00000   Z  0.77749
+     Transition Moments   XX -0.62927  XY -0.00000  XZ  0.00000
+     Transition Moments   YY  0.26363  YZ  0.00000  ZZ  0.82638
+     Dipole Oscillator Strength                    0.1420397030
+     Electric Quadrupole                           0.0000001256
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.1420398286
+ 
+     Occ.    4  a   ---  Virt.   10  a    0.05868 X
+     Occ.    5  a   ---  Virt.   12  a    0.05699 X
+     Occ.    5  a   ---  Virt.   16  a    0.07083 X
+     Occ.    6  a   ---  Virt.   20  a   -0.07443 X
+     Occ.    7  a   ---  Virt.    9  a    0.94089 X
+     Occ.    7  a   ---  Virt.    9  a   -0.09620 Y
+     Occ.    7  a   ---  Virt.   13  a    0.06047 X
+     Occ.    8  a   ---  Virt.   16  a    0.29132 X
+     Occ.    8  a   ---  Virt.   22  a   -0.08258 X
+  ----------------------------------------------------------------------------
+  Root   8 singlet a              0.365224514 a.u.                9.9383 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
+     Transition Moments   XX -0.00000  XY  0.60281  XZ  0.00000
+     Transition Moments   YY -0.00000  YZ -0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000943
+     Magnetic Dipole                               0.0000012775
+     Total Oscillator Strength                     0.0000013717
+ 
+     Occ.    5  a   ---  Virt.    9  a   -0.99603 X
+     Occ.    5  a   ---  Virt.   13  a    0.06221 X
+  ----------------------------------------------------------------------------
+  Root   9 singlet a              0.390170803 a.u.               10.6171 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00000   Y  0.64157   Z  0.00000
+     Transition Moments   XX  0.00000  XY -0.00000  XZ  0.00000
+     Transition Moments   YY  0.00000  YZ -1.22963  ZZ  0.00000
+     Dipole Oscillator Strength                    0.1070675389
+     Electric Quadrupole                           0.0000004782
+     Magnetic Dipole                               0.0000037922
+     Total Oscillator Strength                     0.1070718094
+ 
+     Occ.    8  a   ---  Virt.   14  a   -0.95975 X
+     Occ.    8  a   ---  Virt.   15  a   -0.27046 X
+  ----------------------------------------------------------------------------
+  Root  10 singlet a              0.395222501 a.u.               10.7546 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.53676   Y -0.00000   Z -0.00000
+     Transition Moments   XX -0.00000  XY -0.00000  XZ -0.12264
+     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0759126666
+     Electric Quadrupole                           0.0000000049
+     Magnetic Dipole                               0.0000000007
+     Total Oscillator Strength                     0.0759126722
+ 
+     Occ.    7  a   ---  Virt.   10  a    0.99540 X
+     Occ.    7  a   ---  Virt.   11  a    0.07917 X
+ 
+              Target root =      1
+          Target symmetry = none
+      Ground state energy =   -114.540458426652
+        Excitation energy =      0.141939275367
+     Excited state energy =   -114.398519151284
+ 
+  stored tddft:energy   -114.398519151284     
+ fn_civecs: 
+ ./H2COMetnl_VEMExcSSP_TDB3LYP-2.civecs_singlet                                 
+                                                                                
+                                                                                
+                    
+  open iostat                      0
+
+  CI vectors are stored in ./H2COMetnl_VEMExcSSP_TDB3LYP-2.
+ 
+ 
+                           NWChem TDDFT Gradient Module
+                           ----------------------------
+ 
+ 
+ ./H2COMetnl_VEMExcSSP_TDB3LYP-2.civecs_singlet                                 
+                                                                                
+                                                                                
+                   
+ in cosmo_initialize ...
+ calling solv_data for solv:methanol
+ 
+ solvent parameters
+ solvname_short: methanol
+ solvname_long:  methanol                           
+ dielec:       32.6130
+ dielecinf:     1.7657
+ nonaqueous SMD model solvent descriptors
+ dielec:       32.6130
+ sola:          0.4300
+ solb:          0.4700
+ solc:          0.0000
+ solg:         31.7700
+ solh:          0.0000
+ soln:          1.3288
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1    0.00000000    0.00000000    1.27426302     1.520
+     2    0.00000000    0.00000000   -0.99749753     1.850
+     3    0.00000000    1.77073561   -2.10456138     1.200
+     4    0.00000000   -1.77073561   -2.10456138     1.200
+ number of segments per atom =        128
+ number of   points per atom =        128
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     80,     0 )       0
+    2 (     84,     0 )       0
+    3 (     56,     0 )       0
+    4 (     56,     0 )       0
+ number of -cosmo- surface points =      276
+ molecular surface =     53.589 angstrom**2
+ molecular volume  =     28.564 angstrom**3
+ nat:                      4
+ ixmem:                   1008
+ calling mnsol_interface()
+ G(SMD-CDS) energy (kcal/mol)  =     3.734
+ SMD-CDS SASA (angstrom**2)    =    74.096
+
+ Calculated gradients of:
+ Number of Singlet roots   1
+ Singlet roots    1 
+ 
+ Start at time  cpu:       20.9s  wall:       20.9s
+ 
+ nroot:                      1
+TDDFT Energy Check(  1) =       0.14193927538326
+
+
+Iterative solution of linear equations
+  No. of variables      352
+  No. of equations        1
+  Maximum subspace       40
+        Iterations      250
+       Convergence  1.0D-05
+        Start time     21.3
+
+
+   iter   nsub   residual    time
+   ----  ------  --------  ---------
+     1      1    6.67D-01      21.4
+     2      2    2.05D-02      21.5
+     3      3    4.87D-03      21.6
+     4      4    5.33D-04      21.7
+     5      5    1.02D-04      21.8
+     6      6    8.51D-06      21.9
+ 
+     Multipole analysis of the density
+     ---------------------------------
+ 
+     L   x y z        total
+     -   - - -        -----
+     0   0 0 0     -0.000000
+ 
+     1   1 0 0     -0.000000
+     1   0 1 0      0.000000
+     1   0 0 1     -0.976453
+ 
+     2   2 0 0    -10.556004
+     2   1 1 0     -0.000000
+     2   1 0 1      0.000000
+     2   0 2 0     -7.437446
+     2   0 1 1     -0.000000
+     2   0 0 2     -9.003033
+ 
+ 
+     No. of electrons (tr(P*S)):     0.1600000E+02
+ 
+
+                          COSMO-VEM solvation results
+                          ---------------------------
+ Reference for the VEM model:
+ Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.;
+ Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143
+
+ excitation spectrum data:  GS = initial state, ES = final state
+ iteration #4
+ (1)          GS equilibrium total free energy =      -114.5502993484
+ (2)               GS polarization free energy =        -0.0130834382 (   -0.3560 eV)
+ (3)                 GSRF ES total free energy =      -114.3955932631
+ (4)          GSRF ES polarization free energy =        -0.0053023064 (   -0.1443 eV)
+ (5)          GSRF excitation energy (3) - (1) =         0.1547060853 (    4.2098 eV)
+ (6)                  VEM ES total free energy =      -114.4037157268
+ (7)           VEM ES polarization free energy =        -0.0099466526 (   -0.2707 eV)
+ (8)        fast polarization component of (7) =        -0.0099466526 (   -0.2707 eV)
+ (9)                 1/2 * delV * delQdyn term =        -0.0046443462 (   -0.1264 eV)
+ (10) VEM vertical excitation energy (6) - (1) =         0.1465836216 (    3.9887 eV)
+
+ VEM vertical excitation energy converged
+ 
+ TDDFT Gradient time  cpu:        1.4s  wall:        1.4s
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ O                          6-311+G*                10       23   5s4p1d
+ C                          6-311+G*                10       23   5s4p1d
+ H                          6-311+G*                 3        3   3s
+
+
+ in cosmo_initialize ...
+ calling solv_data for solv:methanol
+ 
+ solvent parameters
+ solvname_short: methanol
+ solvname_long:  methanol                           
+ dielec:       32.6130
+ dielecinf:     1.7657
+ nonaqueous SMD model solvent descriptors
+ dielec:       32.6130
+ sola:          0.4300
+ solb:          0.4700
+ solc:          0.0000
+ solg:         31.7700
+ solh:          0.0000
+ soln:          1.3288
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  32.61
+ screen = (eps-1)/(eps    )    =   0.96934
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1    0.00000000    0.00000000    1.27426302     1.520
+     2    0.00000000    0.00000000   -0.99749753     1.850
+     3    0.00000000    1.77073561   -2.10456138     1.200
+     4    0.00000000   -1.77073561   -2.10456138     1.200
+ number of segments per atom =        128
+ number of   points per atom =        128
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     80,     0 )       0
+    2 (     84,     0 )       0
+    3 (     56,     0 )       0
+    4 (     56,     0 )       0
+ number of -cosmo- surface points =      276
+ molecular surface =     53.589 angstrom**2
+ molecular volume  =     28.564 angstrom**3
+ -lineq- algorithm             =   0
+ -bem- low  level              =   3
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  8.000  1.520
+    2  6.000  1.850
+    3  1.000  1.200
+    4  1.000  1.200
+ ...... end of -cosmo- initialization ......
+
+
+ nat:                      4
+ ixmem:                   1008
+ calling mnsol_interface()
+ G(SMD-CDS) energy (kcal/mol)  =     3.734
+ SMD-CDS SASA (angstrom**2)    =    74.096
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     4
+          No. of electrons :    16
+           Alpha electrons :     8
+            Beta electrons :     8
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          AO basis - number of functions:    52
+                     number of shells:    26
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60       49           8.0       434
+          C                   0.70       49           8.0       434
+          H                   0.35       45           8.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   188
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:     22.3
+   Time prior to 1st pass:     22.3
+
+ Grid_pts file          = ./H2COMetnl_VEMExcSSP_TDB3LYP-2.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =  28145849
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                 150
+          Stack Space remaining (MW):       26.21            26213980
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+     COSMO solvation phase
+ d= 0,ls=0.0,diis     1   -114.5421991194 -1.46D+02  8.35D-04  4.42D-04    22.3
+ d= 0,ls=0.0,diis     2   -114.5424834101 -2.84D-04  2.72D-04  1.17D-03    22.4
+ d= 0,ls=0.0,diis     3   -114.5424872842 -3.87D-06  5.21D-05  2.56D-05    22.4
+ d= 0,ls=0.0,diis     4   -114.5424931580 -5.87D-06  2.43D-05  3.18D-06    22.5
+ d= 0,ls=0.0,diis     5   -114.5424907839  2.37D-06  5.63D-06  3.66D-07    22.5
+ d= 0,ls=0.0,diis     6   -114.5424929509 -2.17D-06  6.41D-07  1.78D-09    22.5
+ d= 0,ls=0.0,diis     7   -114.5424928350  1.16D-07  7.89D-08  3.93D-11    22.6
+
+
+         Total DFT energy =     -114.542492834953
+      One electron energy =     -217.847135943012
+           Coulomb energy =       86.514263479408
+    Exchange-Corr. energy =      -14.714626129378
+ Nuclear repulsion energy =       31.351889783872
+
+             COSMO energy =        0.153115974158
+
+ Numeric. integr. density =       16.000000801996
+
+     Total iterative time =      0.3s
+
+
+
+                          COSMO-VEM solvation results
+                          ---------------------------
+ Reference for the VEM model:
+ Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.;
+ Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143
+
+ emission spectrum data: ES = initial state, GS = final state
+ (1)   VEM ES equilibrium total free energy =      -114.4037157268
+ (2)            ES polarization free energy =        -0.0099466526 (   -0.2707 eV)
+ (3)    GS nonequilibrium total free energy =      -114.5478551564
+ (4)            GS polarization free energy =        -0.0097096525 (   -0.2642 eV)
+ (5)     fast polarization component of (4) =        -0.0053882480 (   -0.1466 eV)
+ (6) VEM vertical emission energy (1) - (3) =         0.1441394296 (    3.9222 eV)
+ 
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+ 
+ Vector    1  Occ=2.000000D+00  E=-1.915745D+01
+              MO Center=  3.9D-19,  2.3D-15,  6.7D-01, r^2= 1.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.551756  1 O  s                  2      0.466324  1 O  s          
+ 
+ Vector    2  Occ=2.000000D+00  E=-1.028024D+01
+              MO Center= -2.0D-17, -1.4D-13, -5.3D-01, r^2= 2.8D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.563591  2 C  s                 25      0.459636  2 C  s          
+ 
+ Vector    3  Occ=2.000000D+00  E=-1.082212D+00
+              MO Center=  2.1D-16,  1.0D-11,  3.3D-01, r^2= 4.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.502163  1 O  s                 10      0.335669  1 O  s          
+    29      0.256247  2 C  s                  2     -0.174167  1 O  s          
+     9     -0.114129  1 O  pz                32      0.109846  2 C  pz         
+     1     -0.108504  1 O  s                 25     -0.098180  2 C  s          
+    28      0.093643  2 C  pz                33      0.092727  2 C  s          
+ 
+ Vector    4  Occ=2.000000D+00  E=-6.407546D-01
+              MO Center=  4.1D-16, -8.7D-10, -6.1D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29      0.419985  2 C  s                 33      0.330995  2 C  s          
+    10     -0.258318  1 O  s                  6     -0.242029  1 O  s          
+    25     -0.146281  2 C  s                 32     -0.139455  2 C  pz         
+    47      0.111004  3 H  s                 50      0.111004  4 H  s          
+    48      0.104456  3 H  s                 51      0.104456  4 H  s          
+ 
+ Vector    5  Occ=2.000000D+00  E=-5.047675D-01
+              MO Center=  1.1D-17, -1.1D-10, -3.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.312186  2 C  py                 8      0.213834  1 O  py         
+    27      0.199698  2 C  py                35      0.176536  2 C  py         
+    12      0.152887  1 O  py                 4      0.145073  1 O  py         
+    48      0.129466  3 H  s                 51     -0.129466  4 H  s          
+    47      0.116956  3 H  s                 50     -0.116956  4 H  s          
+ 
+ Vector    6  Occ=2.000000D+00  E=-4.746644D-01
+              MO Center=  8.3D-18,  4.4D-10,  4.4D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.342998  1 O  pz                10      0.323838  1 O  s          
+    32     -0.253339  2 C  pz                 5      0.243374  1 O  pz         
+    13      0.215301  1 O  pz                 6      0.196866  1 O  s          
+    28     -0.174423  2 C  pz                36     -0.128826  2 C  pz         
+    14      0.109356  1 O  s                  2     -0.067176  1 O  s          
+ 
+ Vector    7  Occ=2.000000D+00  E=-4.209036D-01
+              MO Center= -1.1D-15,  1.6D-12,  2.8D-01, r^2= 9.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.352773  1 O  px                11      0.291844  1 O  px         
+    30      0.247201  2 C  px                 3      0.239637  1 O  px         
+    34      0.161702  2 C  px                26      0.157508  2 C  px         
+    43      0.068051  2 C  dxz               20     -0.041513  1 O  dxz        
+    15      0.031520  1 O  px         
+ 
+ Vector    8  Occ=2.000000D+00  E=-2.846627D-01
+              MO Center=  7.2D-17,  1.8D-10,  1.1D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.381913  1 O  py                12      0.369555  1 O  py         
+     4      0.264801  1 O  py                48     -0.177134  3 H  s          
+    51      0.177134  4 H  s                 49     -0.147768  3 H  s          
+    52      0.147768  4 H  s                 31     -0.125592  2 C  py         
+    45      0.118236  2 C  dyz               16      0.110972  1 O  py         
+ 
+ Vector    9  Occ=0.000000D+00  E=-6.367647D-02
+              MO Center=  8.8D-16, -6.4D-12, -3.0D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.562751  2 C  px                11     -0.341741  1 O  px         
+    30      0.337350  2 C  px                15     -0.305597  1 O  px         
+    38      0.294940  2 C  px                 7     -0.275295  1 O  px         
+    26      0.217912  2 C  px                 3     -0.190688  1 O  px         
+    43     -0.068747  2 C  dxz        
+ 
+ Vector   10  Occ=0.000000D+00  E= 1.705884D-02
+              MO Center= -3.1D-15, -1.8D-10, -5.7D-01, r^2= 8.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      2.286619  2 C  s                 14     -1.398229  1 O  s          
+    36      0.409810  2 C  pz                17      0.399511  1 O  pz         
+    29     -0.204086  2 C  s                 49     -0.179965  3 H  s          
+    52     -0.179965  4 H  s                 40      0.168087  2 C  pz         
+    10     -0.131612  1 O  s                 32      0.093492  2 C  pz         
+ 
+ Vector   11  Occ=0.000000D+00  E= 3.875525D-02
+              MO Center= -1.3D-15,  2.5D-10, -7.7D-01, r^2= 9.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      1.442327  2 C  pz                14     -1.300689  1 O  s          
+    33      0.766627  2 C  s                 37      0.530193  2 C  s          
+    10     -0.250501  1 O  s                 17      0.215943  1 O  pz         
+    36      0.201542  2 C  pz                 6     -0.134784  1 O  s          
+    49      0.134830  3 H  s                 52      0.134830  4 H  s          
+ 
+ Vector   12  Occ=0.000000D+00  E= 4.949685D-02
+              MO Center=  2.0D-18,  8.1D-11, -6.1D-01, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.501580  2 C  py                49     -0.400631  3 H  s          
+    52      0.400631  4 H  s                 16     -0.278891  1 O  py         
+    31     -0.188953  2 C  py                35     -0.154567  2 C  py         
+    27     -0.090200  2 C  py                48      0.087533  3 H  s          
+    51     -0.087533  4 H  s                 12      0.058694  1 O  py         
+ 
+ Vector   13  Occ=0.000000D+00  E= 6.559591D-02
+              MO Center=  2.0D-15, -2.4D-13, -5.6D-01, r^2= 9.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    38      1.208557  2 C  px                34     -0.443279  2 C  px         
+    30     -0.177135  2 C  px                26     -0.131822  2 C  px         
+    11      0.084777  1 O  px                15     -0.063413  1 O  px         
+ 
+ Vector   14  Occ=0.000000D+00  E= 1.445138D-01
+              MO Center=  3.1D-15, -2.6D-09, -1.4D+00, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      2.235138  3 H  s                 52      2.235138  4 H  s          
+    33     -1.926670  2 C  s                 37     -1.753683  2 C  s          
+    36      0.883312  2 C  pz                40      0.882568  2 C  pz         
+    14     -0.541356  1 O  s                 48      0.241541  3 H  s          
+    51      0.241541  4 H  s                 29     -0.154073  2 C  s          
+ 
+ Vector   15  Occ=0.000000D+00  E= 1.671863D-01
+              MO Center=  2.4D-15,  5.1D-11,  1.3D+00, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.206887  1 O  pz                33      1.290546  2 C  s          
+    14     -1.123951  1 O  s                 49      0.662751  3 H  s          
+    52      0.662751  4 H  s                 37     -0.328115  2 C  s          
+    40     -0.304985  2 C  pz                13     -0.277831  1 O  pz         
+    36      0.260204  2 C  pz                10     -0.082262  1 O  s          
+ 
+ Vector   16  Occ=0.000000D+00  E= 1.871584D-01
+              MO Center=  2.2D-17,  1.9D-09, -2.4D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      1.843949  3 H  s                 52     -1.843949  4 H  s          
+    16     -0.906643  1 O  py                35     -0.789413  2 C  py         
+    12      0.494927  1 O  py                39     -0.450361  2 C  py         
+    31     -0.200012  2 C  py                 8      0.149403  1 O  py         
+     4      0.131875  1 O  py                27     -0.124609  2 C  py         
+ 
+ Vector   17  Occ=0.000000D+00  E= 2.059066D-01
+              MO Center= -6.6D-15, -1.0D-14,  5.0D-01, r^2= 6.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      1.938900  1 O  px                38     -1.051263  2 C  px         
+    11     -0.535028  1 O  px                34     -0.209681  2 C  px         
+     7     -0.145439  1 O  px                 3     -0.135047  1 O  px         
+    30      0.091318  2 C  px         
+ 
+ Vector   18  Occ=0.000000D+00  E= 2.263225D-01
+              MO Center=  3.7D-17,  1.1D-09, -1.1D-01, r^2= 8.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -2.046011  2 C  py                49      2.049717  3 H  s          
+    52     -2.049717  4 H  s                 16      1.954041  1 O  py         
+    35     -1.442438  2 C  py                31     -0.197844  2 C  py         
+    48      0.189068  3 H  s                 51     -0.189068  4 H  s          
+    12     -0.179084  1 O  py                27     -0.158536  2 C  py         
+ 
+ Vector   19  Occ=0.000000D+00  E= 2.586122D-01
+              MO Center=  2.6D-15, -7.7D-12,  5.6D-01, r^2= 7.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      5.495238  1 O  s                 37     -2.956820  2 C  s          
+    40     -1.613473  2 C  pz                10     -1.589612  1 O  s          
+    33     -1.277356  2 C  s                 17     -0.725300  1 O  pz         
+     6     -0.198782  1 O  s                 49      0.150981  3 H  s          
+    52      0.150981  4 H  s                 36      0.137004  2 C  pz         
+ 
+ Vector   20  Occ=0.000000D+00  E= 3.357153D-01
+              MO Center=  1.8D-15, -1.2D-10, -8.7D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      5.181331  1 O  s                 33     -3.786936  2 C  s          
+    36     -3.231929  2 C  pz                37     -1.902838  2 C  s          
+    17     -1.772189  1 O  pz                10      1.397575  1 O  s          
+    13     -1.076267  1 O  pz                48     -0.337909  3 H  s          
+    51     -0.337909  4 H  s                 29     -0.248953  2 C  s          
+ 
+ Vector   21  Occ=0.000000D+00  E= 4.642577D-01
+              MO Center=  1.2D-14, -7.4D-09, -9.3D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      3.012553  1 O  s                 33     -2.673109  2 C  s          
+    49     -2.051814  3 H  s                 52     -2.051814  4 H  s          
+    48      1.289714  3 H  s                 51      1.289714  4 H  s          
+    17     -0.969396  1 O  pz                40     -0.957962  2 C  pz         
+    37      0.810228  2 C  s                 36     -0.717381  2 C  pz         
+ 
+ Vector   22  Occ=0.000000D+00  E= 4.783437D-01
+              MO Center= -1.8D-17,  6.6D-09, -4.1D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.814076  2 C  py                48     -1.405271  3 H  s          
+    51      1.405271  4 H  s                 49      1.037473  3 H  s          
+    52     -1.037473  4 H  s                 39     -0.786631  2 C  py         
+    12     -0.427930  1 O  py                16     -0.152494  1 O  py         
+     8     -0.133198  1 O  py                31      0.109291  2 C  py         
+ 
+ Vector   23  Occ=0.000000D+00  E= 5.120227D-01
+              MO Center= -1.1D-14, -5.2D-13, -5.6D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.726068  2 C  px                30     -0.910255  2 C  px         
+    38     -0.648846  2 C  px                26     -0.254269  2 C  px         
+    11     -0.172209  1 O  px                15     -0.166027  1 O  px         
+    43     -0.055146  2 C  dxz                7      0.053647  1 O  px         
+    20      0.029426  1 O  dxz        
+ 
+ Vector   24  Occ=0.000000D+00  E= 6.122539D-01
+              MO Center= -2.6D-15, -3.7D-09, -8.7D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      3.502548  2 C  s                 49     -1.750010  3 H  s          
+    52     -1.750011  4 H  s                 37      1.035937  2 C  s          
+    32      0.987839  2 C  pz                36     -0.984571  2 C  pz         
+    29     -0.759686  2 C  s                 14     -0.735663  1 O  s          
+    13      0.675015  1 O  pz                10     -0.355519  1 O  s          
+ 
+ Vector   25  Occ=0.000000D+00  E= 6.301154D-01
+              MO Center= -2.9D-17,  4.6D-09, -6.8D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      3.264547  2 C  py                49     -2.752371  3 H  s          
+    52      2.752371  4 H  s                 39      1.049677  2 C  py         
+    31     -1.033738  2 C  py                16     -1.011005  1 O  py         
+    12     -0.304027  1 O  py                27     -0.268466  2 C  py         
+    48      0.142589  3 H  s                 51     -0.142589  4 H  s          
+ 
+ Vector   26  Occ=0.000000D+00  E= 7.595735D-01
+              MO Center= -7.4D-16,  6.0D-11,  2.6D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      6.271497  2 C  s                 14     -4.254333  1 O  s          
+    17      2.189859  1 O  pz                36      1.931959  2 C  pz         
+    29     -1.912243  2 C  s                 37      1.003535  2 C  s          
+    10     -0.738474  1 O  s                 32     -0.557639  2 C  pz         
+    44     -0.325188  2 C  dyy               41     -0.284915  2 C  dxx        
+ 
+ Vector   27  Occ=0.000000D+00  E= 9.968562D-01
+              MO Center=  3.5D-16,  1.1D-12,  7.0D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      4.119992  2 C  s                 13      2.932558  1 O  pz         
+    14     -2.924922  1 O  s                 10     -2.389966  1 O  s          
+    36      2.088527  2 C  pz                 9     -0.671156  1 O  pz         
+    37      0.629934  2 C  s                 32      0.409838  2 C  pz         
+    46      0.389485  2 C  dzz                6      0.269707  1 O  s          
+ 
+ Vector   28  Occ=0.000000D+00  E= 1.042046D+00
+              MO Center= -1.8D-16,  2.5D-12,  6.9D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.869048  1 O  px                15     -1.200753  1 O  px         
+     7     -0.855654  1 O  px                38      0.494019  2 C  px         
+     3     -0.262339  1 O  px                30     -0.160434  2 C  px         
+    34     -0.152809  2 C  px                20      0.040196  1 O  dxz        
+ 
+ Vector   29  Occ=0.000000D+00  E= 1.067781D+00
+              MO Center=  4.2D-17, -1.0D-11,  7.1D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.991900  1 O  py                16     -1.205913  1 O  py         
+     8     -0.821484  1 O  py                39      0.601164  2 C  py         
+    35     -0.357300  2 C  py                45     -0.308097  2 C  dyz        
+     4     -0.242675  1 O  py                48      0.209049  3 H  s          
+    51     -0.209049  4 H  s                 31     -0.201345  2 C  py         
+ 
+ Vector   30  Occ=0.000000D+00  E= 1.214690D+00
+              MO Center=  5.2D-17,  1.9D-12, -5.1D-01, r^2= 7.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      1.715900  2 C  dxy               19      0.127114  1 O  dxy        
+ 
+ Vector   31  Occ=0.000000D+00  E= 1.328091D+00
+              MO Center=  7.1D-16,  2.0D-10,  6.8D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      4.530441  1 O  s                 14     -3.140961  1 O  s          
+     6     -1.604439  1 O  s                 37      1.347839  2 C  s          
+    40      0.803076  2 C  pz                36     -0.714870  2 C  pz         
+    32     -0.461282  2 C  pz                13     -0.447020  1 O  pz         
+    33     -0.431693  2 C  s                 29     -0.392905  2 C  s          
+ 
+ Vector   32  Occ=0.000000D+00  E= 1.356207D+00
+              MO Center= -1.1D-15, -2.5D-12, -3.6D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    43      1.776898  2 C  dxz               11     -0.544947  1 O  px         
+    34      0.300468  2 C  px                20     -0.244249  1 O  dxz        
+    15      0.196427  1 O  px                38     -0.129618  2 C  px         
+     7     -0.062083  1 O  px                 3     -0.054688  1 O  px         
+    30     -0.037857  2 C  px         
+ 
+ Vector   33  Occ=0.000000D+00  E= 1.487174D+00
+              MO Center= -5.5D-16, -2.7D-09, -6.3D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      2.032226  2 C  s                 48     -1.256545  3 H  s          
+    51     -1.256545  4 H  s                 44      0.969125  2 C  dyy        
+    10     -0.953786  1 O  s                 41     -0.936465  2 C  dxx        
+    49      0.557554  3 H  s                 52      0.557554  4 H  s          
+    14     -0.511389  1 O  s                 13      0.507681  1 O  pz         
+ 
+ Vector   34  Occ=0.000000D+00  E= 1.530911D+00
+              MO Center=  4.9D-17,  7.4D-10, -5.4D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      1.901576  2 C  dyz               48      1.483272  3 H  s          
+    51     -1.483272  4 H  s                 35     -1.012858  2 C  py         
+    49     -0.680903  3 H  s                 52      0.680903  4 H  s          
+    39      0.331296  2 C  py                31     -0.243007  2 C  py         
+    47     -0.232109  3 H  s                 50      0.232109  4 H  s          
+ 
+ Vector   35  Occ=0.000000D+00  E= 1.902244D+00
+              MO Center=  1.3D-16, -3.5D-10, -5.9D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      2.712094  2 C  s                 14     -1.887648  1 O  s          
+    36      1.641805  2 C  pz                46      1.206471  2 C  dzz        
+    10     -1.057105  1 O  s                 17      0.816558  1 O  pz         
+    41     -0.779456  2 C  dxx               44     -0.683723  2 C  dyy        
+     9      0.618902  1 O  pz                37      0.538910  2 C  s          
+ 
+ Vector   36  Occ=0.000000D+00  E= 2.306167D+00
+              MO Center= -4.6D-17,  2.6D-08, -1.0D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.613743  3 H  s                 51      1.613743  4 H  s          
+    49     -1.525979  3 H  s                 52     -1.525979  4 H  s          
+    47     -0.976292  3 H  s                 50     -0.976292  4 H  s          
+    37      0.795984  2 C  s                 32      0.780407  2 C  pz         
+    14      0.489575  1 O  s                 28     -0.484036  2 C  pz         
+ 
+ Vector   37  Occ=0.000000D+00  E= 2.349377D+00
+              MO Center=  2.3D-19, -2.5D-08, -7.6D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      1.481627  3 H  s                 52     -1.481627  4 H  s          
+    48     -1.321552  3 H  s                 51      1.321552  4 H  s          
+    31      0.999977  2 C  py                47      0.835831  3 H  s          
+    50     -0.835831  4 H  s                 27     -0.725803  2 C  py         
+    35     -0.674584  2 C  py                39     -0.603149  2 C  py         
+ 
+ Vector   38  Occ=0.000000D+00  E= 2.595457D+00
+              MO Center=  2.4D-16,  9.9D-13, -4.7D-01, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.467116  2 C  px                26     -1.263973  2 C  px         
+    34     -0.883235  2 C  px                20     -0.431401  1 O  dxz        
+    43     -0.237421  2 C  dxz               38      0.217798  2 C  px         
+    15      0.110130  1 O  px                11      0.060861  1 O  px         
+     7     -0.039745  1 O  px                 3     -0.025671  1 O  px         
+ 
+ Vector   39  Occ=0.000000D+00  E= 2.819312D+00
+              MO Center=  1.3D-16,  1.6D-12,  6.5D-01, r^2= 4.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      1.734555  1 O  dxy               42     -0.283770  2 C  dxy        
+ 
+ Vector   40  Occ=0.000000D+00  E= 2.823703D+00
+              MO Center= -9.4D-17, -2.8D-11,  4.8D-01, r^2= 7.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.278824  2 C  s                 21     -0.829364  1 O  dyy        
+    18      0.799365  1 O  dxx               41     -0.612712  2 C  dxx        
+    14     -0.493838  1 O  s                 29      0.436293  2 C  s          
+    32      0.393922  2 C  pz                28     -0.290301  2 C  pz         
+    46     -0.285105  2 C  dzz               44     -0.279197  2 C  dyy        
+ 
+ Vector   41  Occ=0.000000D+00  E= 3.020366D+00
+              MO Center= -1.5D-16,  3.1D-09, -5.9D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      3.254891  2 C  s                 44     -1.569934  2 C  dyy        
+    14     -1.539812  1 O  s                 29      1.436179  2 C  s          
+    46     -1.337642  2 C  dzz               41     -1.228868  2 C  dxx        
+    17      0.666618  1 O  pz                47      0.527984  3 H  s          
+    50      0.527984  4 H  s                 25     -0.515489  2 C  s          
+ 
+ Vector   42  Occ=0.000000D+00  E= 3.078529D+00
+              MO Center= -4.7D-18, -2.3D-09, -7.0D-01, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.581601  2 C  py                35     -1.360521  2 C  py         
+    27     -1.151368  2 C  py                47     -0.765754  3 H  s          
+    50      0.765754  4 H  s                 48      0.629884  3 H  s          
+    51     -0.629884  4 H  s                 45     -0.563873  2 C  dyz        
+    16      0.320801  1 O  py                49      0.322311  3 H  s          
+ 
+ Vector   43  Occ=0.000000D+00  E= 3.238970D+00
+              MO Center= -5.6D-17, -3.8D-10, -5.4D-02, r^2= 8.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.859096  2 C  pz                33     -1.739672  2 C  s          
+    14      1.534596  1 O  s                 46      1.431608  2 C  dzz        
+    28     -1.124933  2 C  pz                36     -0.881620  2 C  pz         
+    29     -0.822400  2 C  s                 41      0.712043  2 C  dxx        
+     9      0.684212  1 O  pz                17     -0.613314  1 O  pz         
+ 
+ Vector   44  Occ=0.000000D+00  E= 3.308076D+00
+              MO Center=  4.5D-17,  1.9D-12,  4.9D-01, r^2= 7.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.828295  1 O  dxz               43      0.944326  2 C  dxz        
+    30      0.730952  2 C  px                11     -0.418770  1 O  px         
+    26     -0.409676  2 C  px                15      0.171113  1 O  px         
+    34     -0.169800  2 C  px         
+ 
+ Vector   45  Occ=0.000000D+00  E= 3.363273D+00
+              MO Center=  2.8D-17,  4.7D-10,  4.0D-01, r^2= 9.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.823623  1 O  dyz               45      1.183515  2 C  dyz        
+    31      0.485613  2 C  py                12     -0.449062  1 O  py         
+    49      0.343065  3 H  s                 52     -0.343065  4 H  s          
+    47      0.330657  3 H  s                 50     -0.330657  4 H  s          
+    48     -0.324830  3 H  s                 51      0.324830  4 H  s          
+ 
+ Vector   46  Occ=0.000000D+00  E= 3.767997D+00
+              MO Center= -3.3D-17,  1.5D-10,  6.0D-01, r^2= 9.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      2.609807  1 O  s                 32     -2.024043  2 C  pz         
+    13     -1.817280  1 O  pz                46     -1.363776  2 C  dzz        
+    33     -1.243290  2 C  s                 23      1.207325  1 O  dzz        
+    21     -0.634592  1 O  dyy               18     -0.585327  1 O  dxx        
+    29     -0.572420  2 C  s                 28      0.449474  2 C  pz         
+ 
+ Vector   47  Occ=0.000000D+00  E= 4.951537D+00
+              MO Center= -1.5D-16, -8.3D-13,  6.6D-01, r^2= 5.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.558638  1 O  px                 3     -1.278711  1 O  px         
+    11     -0.922072  1 O  px                15      0.442917  1 O  px         
+    38     -0.194861  2 C  px                43     -0.147214  2 C  dxz        
+    34      0.117500  2 C  px                30     -0.061155  2 C  px         
+    20     -0.046728  1 O  dxz               26      0.036108  2 C  px         
+ 
+ Vector   48  Occ=0.000000D+00  E= 5.000672D+00
+              MO Center= -1.9D-17, -1.1D-11,  6.5D-01, r^2= 5.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.583432  1 O  py                 4     -1.278928  1 O  py         
+    12     -0.973159  1 O  py                16      0.392253  1 O  py         
+    35      0.343051  2 C  py                45     -0.292209  2 C  dyz        
+    39     -0.180321  2 C  py                48     -0.139046  3 H  s          
+    51      0.139046  4 H  s                 22     -0.068598  1 O  dyz        
+ 
+ Vector   49  Occ=0.000000D+00  E= 5.546580D+00
+              MO Center= -1.4D-16, -2.1D-11,  7.5D-01, r^2= 6.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.984771  1 O  pz                10     -1.953283  1 O  s          
+    14      1.431032  1 O  s                 32      1.227673  2 C  pz         
+     5     -1.187223  1 O  pz                46      0.969217  2 C  dzz        
+     6     -0.953028  1 O  s                 21      0.757399  1 O  dyy        
+    18      0.741497  1 O  dxx               37     -0.534616  2 C  s          
+ 
+ Vector   50  Occ=0.000000D+00  E= 6.382782D+00
+              MO Center= -5.2D-17,  4.5D-11,  4.2D-01, r^2= 5.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.228248  1 O  s                 23     -1.899018  1 O  dzz        
+    18     -1.387048  1 O  dxx               21     -1.374795  1 O  dyy        
+     9      1.146882  1 O  pz                10      1.006050  1 O  s          
+    32      0.993230  2 C  pz                46      0.853658  2 C  dzz        
+     2     -0.639445  1 O  s                 14     -0.587771  1 O  s          
+ 
+ Vector   51  Occ=0.000000D+00  E= 2.638133D+01
+              MO Center= -2.0D-18,  4.7D-13, -5.2D-01, r^2= 1.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      2.572840  2 C  s                 24     -2.112686  2 C  s          
+    33     -1.152054  2 C  s                 29     -1.087293  2 C  s          
+    46      0.668535  2 C  dzz               44      0.664980  2 C  dyy        
+    41      0.646931  2 C  dxx               14      0.608573  1 O  s          
+    17     -0.262211  1 O  pz                37     -0.176991  2 C  s          
+ 
+ Vector   52  Occ=0.000000D+00  E= 5.529768D+01
+              MO Center= -5.3D-19,  1.2D-13,  6.7D-01, r^2= 7.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      2.716924  1 O  s                  1     -2.322195  1 O  s          
+     6     -1.092207  1 O  s                 23      0.614106  1 O  dzz        
+    18      0.568352  1 O  dxx               21      0.567132  1 O  dyy        
+    10     -0.467875  1 O  s                 14      0.277273  1 O  s          
+    37     -0.125636  2 C  s                 32     -0.105661  2 C  pz         
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.13894085
+
+ moments of inertia (a.u.)
+ ------------------
+          52.580104018329           0.000000000000           0.000000000000
+           0.000000000000          46.260024154175           0.000000000000
+           0.000000000000           0.000000000000           6.320079864154
+ 
+     Multipole analysis of the density
+     ---------------------------------
+ 
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000     -8.000000     -8.000000     16.000000
+ 
+     1   1 0 0      0.000000      0.000000      0.000000      0.000000
+     1   0 1 0      0.000000      0.000000      0.000000      0.000000
+     1   0 0 1     -1.280132     -0.640064     -0.640064     -0.000004
+ 
+     2   2 0 0     -8.752528     -4.376264     -4.376264      0.000000
+     2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
+     2   1 0 1      0.000000      0.000000      0.000000      0.000000
+     2   0 2 0     -8.511772     -7.391391     -7.391391      6.271009
+     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 0 2     -9.134773    -18.476554    -18.476554     27.818335
+ 
+
+ Task  times  cpu:       21.7s     wall:       21.7s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+ Summary of allocated global arrays
+-----------------------------------
+  No active global arrays
+
+
+MA_summarize_allocated_blocks: starting scan ...
+heap block 'gridpts', handle 115, address 0xb7dcdb8:
+	type of elements:		double precision
+	number of elements:		33554432
+	address of client space:	0xb7dce40
+	index for client space:		8881417
+	total number of bytes:		268435600
+MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks
+MA usage statistics:
+
+	allocation statistics:
+					      heap	     stack
+					      ----	     -----
+	current number of blocks	         1	         0
+	maximum number of blocks	        25	       105
+	current total bytes		 268435600	         0
+	maximum total bytes		 268669160	  44186792
+	maximum total K-bytes		    268670	     44187
+	maximum total M-bytes		       269	        45
+ 
+ 
+                                     CITATION
+                                     --------
+                Please cite the following reference when publishing
+                           results obtained with NWChem:
+ 
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+ 
+                                      AUTHORS
+                                      -------
+  E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
+       A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
+   H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
+    K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
+     M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
+     S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
+      V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
+        J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
+        A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
+     D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
+     B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis,
+     A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
+   H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
+    K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
+   H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
+   A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
+   R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
+   K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
+                               A. T. Wong, Z. Zhang.
+
+ Total times  cpu:       22.9s     wall:       22.9s

From 5903ace0ee95dec88e2fdd04b6440d186e790301 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 25 Jul 2024 10:40:57 -0700
Subject: [PATCH 315/407] removed flang-19 waiting for the release

---
 .github/workflows/github_actions.yml | 6 ------
 1 file changed, 6 deletions(-)

diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
index e7146d78bd..127a5ce6a9 100644
--- a/.github/workflows/github_actions.yml
+++ b/.github/workflows/github_actions.yml
@@ -392,12 +392,6 @@ jobs:
             armci_network: MPI-TS
             nwchem_modules: "nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidump nwc_columbus"
             fc: ifx
-          - os: ubuntu-22.04
-            experimental: true
-            mpi_impl: mpich
-            armci_network: MPI-TS
-            nwchem_modules: "tinyqmpw"
-            fc: flang-new-19
           - os: ubuntu-latest
             experimental: true
             mpi_impl: mpich

From e3ec92fb6020ea09e2a6a66cb8a3b058eec290c2 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 25 Jul 2024 12:02:10 -0700
Subject: [PATCH 316/407] unused

---
 src/util/ga_antisymmetr.F | 235 --------------------------------------
 1 file changed, 235 deletions(-)
 delete mode 100644 src/util/ga_antisymmetr.F

diff --git a/src/util/ga_antisymmetr.F b/src/util/ga_antisymmetr.F
deleted file mode 100644
index f4bb5e1a95..0000000000
--- a/src/util/ga_antisymmetr.F
+++ /dev/null
@@ -1,235 +0,0 @@
-C> \ingroup util_ga
-C> @{
-C>
-C> \brief Anti-symmetrizes the matrix \f$A\f$
-C>
-C> Anti-symmetrizes the matrix \f$A\f$ by computing
-C> \f{eqnarray*}{
-C>    A = \left(A-A^T\right)/2
-C> \f}
-C> 
-      subroutine ga_antisymmetrize(g_a) 
-c
-c     Antisymmetrizes matrix A:  A := .5 * (A-A`)
-c     copied from ga_symmetrize, A+A' replaced by A-A'
-c     J. Nieplocha 08.22.93
-c
-      implicit none
-#include "mafdecls.fh" 
-#include "global.fh"
-      integer g_a               ! Matrix to symmetrize 
-c
-      Double Precision alpha   
-      Integer myproc, proc 
-      Integer ilo, ihi, jlo, jhi, myelem, nrow,ncol, lda
-      Integer dim1, dim2, type
-      Logical have_data
-
-      Integer     adrA,handa          !A
-      Integer hB, adrB          !B
-c
-c***  check environment
-c
-      myproc = ga_nodeid() 
-      proc   = ga_nnodes()
-      alpha = 0.5d0
-c  
-      call ga_inquire(g_a,  type, dim1, dim2)
-c
-      if (dim1 .ne. dim2) then
-         call ga_error('ga_sym: can only sym square matrix', 0)
-      endif
-c
-c***  Find the local distribution
-      call ga_distribution(g_a, myproc, ilo, ihi, jlo, jhi)
-#ifdef  BAD_GACCESS
-      if(.not.ma_push_get(MT_DBL,(ihi-ilo+1)*(jhi-jlo+1),
-     $  'scratch buff', handa, adra)) call 
-     $  errquit('gaantisymm: pushget failed',0)
-#endif
-c
-      have_data = ihi.gt.0 .and. jhi.gt.0
-c
-c     if(myproc.eq.0)call ga_print(g_a)
-      call ga_sync()
-      if (have_data) then
-#ifdef  BAD_GACCESS
-         lda=ihi-ilo+1
-         call ga_get(g_a, ilo, ihi, jlo, jhi, dbl_mb(adrA), lda)
-#else
-         call ga_access(g_a, ilo, ihi, jlo, jhi, adrA, lda)
-#endif
-         nrow = ihi-ilo+1
-         ncol = jhi-jlo+1
-         myelem = nrow * ncol
-         if (.not. ma_push_get(MT_DBL,myelem,'ga_symtr:B',hB,adrB))
-     $      call ga_error('ga_symmetrize: insufficient memory', myelem)
-c        
-         call GA_GET(g_a, jlo, jhi, ilo, ihi, dbl_mb(adrB),ncol) 
-c        print *, myproc,'a, aT', dbl_mb(adrA), dbl_mb(adrB),
-c    $            ilo, ihi, jlo, jhi
-      endif
-
-      call ga_sync()
-      
-      if(have_data) then
-         call gai_subtr(nrow, ncol, dbl_mb(adrA), lda, dbl_mb(adrB),
-     &                ncol, alpha)
-#ifdef  BAD_GACCESS
-         call ga_put(g_a, ilo, ihi, jlo, jhi, dbl_mb(adrA), lda)
-#else
-         call ga_release_update(g_a, ilo, ihi, jlo, jhi)
-#endif
-         if (.not. ma_pop_stack(hB))
-     $        call ga_error('ga_symmetrize: ma_pop?', 0)
-      endif
-#ifdef  BAD_GACCESS
-      if(.not.ma_pop_stack(handa)) call 
-     $  errquit('gaantisymm: popstack failed',0)
-#endif
-c
-      call ga_sync()
-c
-      end
-
-
-      subroutine nga_antisymmetrize(g_a) 
-c
-c     Antisymmetrizes matrix A:  A := .5 * (A-A`)
-c     This is silly hack at the moment that loops over each of the
-c     first indices, gets a matrix, symmetrizes, and puts it back.
-c     This is limited to 3 dimensions.  Eventually, we should be able
-c     to grab much larger chunks at a time.
-c 
-      implicit none
-#include "mafdecls.fh" 
-#include "global.fh"
-      integer g_a               ! Matrix to symmetrize 
-c
-      Double Precision alpha   
-      Integer myproc, proc 
-      Integer flo, fhi,ilo, ihi, jlo, jhi, myelem, nrow,ncol, lda(2)
-      Integer lo(3), hi(3), lob(3), hib(3), ldb(2)
-      Integer dim1, dim2, type, nmat
-      Integer ndim, dims(3)
-      Logical have_data
-
-      Integer     adrA          !A
-      Integer hB, adrB          !B
-c
-c***  check environment
-c
-      myproc = ga_nodeid() 
-      proc   = ga_nnodes()
-      alpha = 0.5d0
-c  
-      ndim = ga_ndim(g_a)
-      if (ndim.ne.3) 
-     $   call ga_error('nga_sym: needs 3 dims',ndim)
-      call nga_inquire(g_a,  type, ndim, dims)
-      dim1 = dims(2)
-      dim2 = dims(3)
-c
-      if (dim1 .ne. dim2) then
-         call ga_error('nga_sym: can only sym square matrix', 0)
-      endif
-c
-c***  Find the local distribution
-      call nga_distribution(g_a, myproc, lo, hi)
-c
-c Take care of some indexing
-c
-      flo = lo(1)
-      ilo = lo(2)
-      jlo = lo(3)
-      fhi = hi(1)
-      ihi = hi(2)
-      jhi = hi(3)
-      lob(1) = flo
-      hib(1) = fhi
-      lob(2) = jlo  ! switch i and j
-      hib(2) = jhi
-      lob(3) = ilo
-      hib(3) = ihi
-      nmat = fhi-flo+1
-      nrow = ihi-ilo+1
-      ncol = jhi-jlo+1
-      myelem = nrow * ncol * nmat
-      ldb(1) = nmat
-      ldb(2) = ncol
-      have_data = fhi.gt.0 .and. ihi.gt.0 .and. jhi.gt.0
-c
-c Get memory (if we have data)
-c
-      if (have_data) then
-         if (.not. ma_push_get(MT_DBL,myelem,'ga_symtr:B',hB,adrB))
-     $      call ga_error('nga_symmetrize: insufficient memory', 
-     $                     myelem)
-      endif
-c
-c Get the differenc pieces
-c
-      call ga_sync()
-      if (have_data) then
-         call nga_access(g_a, lo, hi, adrA, lda)
-c        
-         call nga_get(g_a, lob, hib, dbl_mb(adrB),ldb) 
-      endif
-
-      call ga_sync()
-      
-      if(have_data) then
-         call ngai_subtr(nmat, nrow, ncol, dbl_mb(adrA), lda(1), lda(2), 
-     &                 dbl_mb(adrB), ldb(1), ldb(2), alpha)
-         call nga_release_update(g_a, lo, hi)
-      endif
-c
-      call ga_sync()
-c
-      if (have_data) then
-         if (.not. ma_pop_stack(hB))
-     $        call ga_error('ga_symmetrize: ma_pop?', 0)
-      endif
-c
-      end
-
-
-      subroutine gai_subtr(nrow, ncol, A, lda, B, ldb, alpha)
-c
-c     A := alpha * (A - B^)
-c
-      implicit none
-      Integer nrow, ncol, lda, ldb
-      Double Precision A(lda,ncol), B(ldb,nrow), alpha
-      Integer i,j
-c
-      do j = 1, ncol
-         do i = 1, nrow
-            a(i,j) = alpha*(a(i,j)-b(j,i))
-         enddo
-      enddo
-      END
-
-
-      subroutine ngai_subtr(nmat, nrow, ncol, A, lda1, lda2, 
-     $                    B, ldb1, ldb2, alpha)
-c
-c     A := alpha * (A - B^)
-c     Again, assumes 3 dimensions
-c
-      implicit none
-      Integer nmat, nrow, ncol, lda1, lda2, ldb1, ldb2
-      Double Precision A(lda1,lda2,ncol), B(ldb1,ldb2,nrow), alpha
-      Integer i,j,f
-c
-      do j = 1, ncol
-         do i = 1, nrow
-            do f = 1, nmat
-               a(f,i,j) = alpha*(a(f,i,j)-b(f,j,i))
-            enddo
-         enddo
-      enddo
-      END
-C>
-C> @}
-c $Id$

From 7be6e2789c447c8dea5c935baba159b85e4ca7f6 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 25 Jul 2024 12:05:22 -0700
Subject: [PATCH 317/407] replaced ga_malloc with malloc
 https://github.com/GlobalArrays/ga/issues/330

---
 src/util/ga_asymmetr.c | 5 ++---
 1 file changed, 2 insertions(+), 3 deletions(-)

diff --git a/src/util/ga_asymmetr.c b/src/util/ga_asymmetr.c
index f3cc1cd8b9..246ecca958 100644
--- a/src/util/ga_asymmetr.c
+++ b/src/util/ga_asymmetr.c
@@ -7,7 +7,7 @@
 
  * 
  */
-
+#include <stdlib.h>
 #include "ga.h"
 #include "macdecls.h"
 
@@ -47,7 +47,6 @@ ga_antisymmetrize_(Integer *g_a) {
   
   DoublePrecision alpha = 0.5;
   int i, me = GA_Nodeid();
-  extern void * FATR ga_malloc(Integer nelem, int type, char *name);
   extern void FATR ga_free(void *ptr);
   void FATR gai_subtr(int *lo, int *hi, void *a, void *b, DoublePrecision alpha,
                       int type, Integer nelem, int ndim);
@@ -79,7 +78,7 @@ ga_antisymmetrize_(Integer *g_a) {
     NGA_Access((int)(*g_a), alo, ahi, &a_ptr, lda); 
     
     for(i=0; i<ndim; i++) nelem *= ahi[i]-alo[i] +1;
-    b_ptr = (void *) ga_malloc(nelem, MT_C_DBL, "v");
+    b_ptr = (void *) malloc(MA_sizeof(MT_C_DBL, nelem, MT_C_CHAR));
     
     for(i=2; i<ndim; i++) {bhi[i]=ahi[i]; blo[i]=alo[i]; }
     

From f22a986e9a767ae6c569ac5e9ed43a63df125cd9 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 25 Jul 2024 12:05:52 -0700
Subject: [PATCH 318/407] added vem tests

---
 QA/doqmtests.mpi | 10 ++++++++++
 1 file changed, 10 insertions(+)

diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi
index 3992cb6723..b84410bd66 100755
--- a/QA/doqmtests.mpi
+++ b/QA/doqmtests.mpi
@@ -724,6 +724,16 @@ let "myexit+=$?"
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np mep-test
 let "myexit+=$?"
+./runtests.mpi.unix procs $np ActnAcntrl_VEMExc_TDB3LYP
+let "myexit+=$?"
+./runtests.mpi.unix procs $np H2COMetnl_VEMExcSSP_TDB3LYP-2
+let "myexit+=$?"
+./runtests.mpi.unix procs $np H2COMetnl_VEMExcSSP_TDB3LYP
+let "myexit+=$?"
+./runtests.mpi.unix procs $np 2COWat_VEMExc_CISHF
+let "myexit+=$?"
+./runtests.mpi.unix procs $np p2ta-vem
+let "myexit+=$?"
 if [[ "$what" != "flaky" ]]; then
     echo
     echo  "the number of failed tests is" $myexit

From 4217aefb834bc9356b547a17a42478c935e7b695 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 25 Jul 2024 12:06:24 -0700
Subject: [PATCH 319/407] fixed input file

---
 QA/tests/p2ta-vem/p2ta-vem.nw | 7 ++-----
 1 file changed, 2 insertions(+), 5 deletions(-)

diff --git a/QA/tests/p2ta-vem/p2ta-vem.nw b/QA/tests/p2ta-vem/p2ta-vem.nw
index baddcc1d0b..7c4bd9dd0c 100644
--- a/QA/tests/p2ta-vem/p2ta-vem.nw
+++ b/QA/tests/p2ta-vem/p2ta-vem.nw
@@ -12,14 +12,11 @@
 # (9)                 1/2 * delV * delQdyn term =        -0.0000281700 (   -0.0008 eV)
 # (10) VEM vertical excitation energy (6) - (1) =         0.0721102600 (    1.9622 eV)
 #
-echo 'p2ta_VEMExc_StressTest: Porphyrin in DMSO'
+echo 
+title "p2ta_VEMExc_StressTest: Porphyrin in DMSO"
 
 start p2ta-vem
 
-scratch_dir /scratch
-permanent_dir ./perm
-
-memory stack 1200 mb heap 100 mb global 1500 mb noverify
 
 geometry units angstrom
 symmetry d2h

From 3bd1383f0c03265c08ae4976353dc46ff0d317d1 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 25 Jul 2024 13:05:03 -0700
Subject: [PATCH 320/407] use brew reinstall to avoid warnings

---
 travis/build_env.sh | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/travis/build_env.sh b/travis/build_env.sh
index 4cd15eb9bf..defddf4662 100755
--- a/travis/build_env.sh
+++ b/travis/build_env.sh
@@ -40,7 +40,7 @@ echo DISTR is "$DISTR"
 	    fi
 #  HOMEBREW_NO_AUTO_UPDATE=1 brew cask uninstall oclint || true  
 #  HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew install gcc "$MPI_IMPL" openblas python3 ||true
-     HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew install gcc "$MPI_IMPL" gsed grep automake autoconf ||true
+     HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew reinstall gcc "$MPI_IMPL" gsed grep automake autoconf ||true
      if [[ "$FC" != "gfortran" ]] && [[ "$FC" == "gfortran*" ]]; then
 	 #install non default gfortran, ie gfortran-9
 	 #get version
@@ -104,7 +104,7 @@ echo DISTR is "$DISTR"
 	 brew update || true
 	 brew list open-mpi >&  /dev/null ; myexit=$?
 	 if [[ $myexit == 0 ]]; then brew unlink open-mpi || true ; fi
-	 brew install mpich && brew upgrade mpich  && brew link --overwrite  mpich || true
+	 brew reinstall mpich && brew upgrade mpich  && brew link --overwrite  mpich || true
      fi
      if [[ "$BLAS_ENV" == "brew_openblas" ]]; then
 	 brew install openblas

From a406e2b00633d2cfecaf7f4315273f17bc2305e4 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 25 Jul 2024 13:05:43 -0700
Subject: [PATCH 321/407] malloc needs free and not ga_free

---
 src/util/ga_asymmetr.c | 3 +--
 1 file changed, 1 insertion(+), 2 deletions(-)

diff --git a/src/util/ga_asymmetr.c b/src/util/ga_asymmetr.c
index 246ecca958..237739ee06 100644
--- a/src/util/ga_asymmetr.c
+++ b/src/util/ga_asymmetr.c
@@ -47,7 +47,6 @@ ga_antisymmetrize_(Integer *g_a) {
   
   DoublePrecision alpha = 0.5;
   int i, me = GA_Nodeid();
-  extern void FATR ga_free(void *ptr);
   void FATR gai_subtr(int *lo, int *hi, void *a, void *b, DoublePrecision alpha,
                       int type, Integer nelem, int ndim);
 
@@ -97,7 +96,7 @@ ga_antisymmetrize_(Integer *g_a) {
   if(have_data) {
     gai_subtr(alo, ahi, a_ptr, b_ptr, alpha, type, nelem, ndim);
     NGA_Release_update((int)(*g_a), alo, ahi);
-    ga_free(b_ptr);
+    free(b_ptr);
   }
   GA_Sync();
 }

From 8b09228a1307996fd40cab59b222c11faa6e309a Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Sun, 28 Jul 2024 17:57:51 -0700
Subject: [PATCH 322/407] updated output

---
 QA/tests/p2ta-vem/p2ta-vem.out | 36257 ++++++++++++++++++++++++-------
 1 file changed, 27853 insertions(+), 8404 deletions(-)

diff --git a/QA/tests/p2ta-vem/p2ta-vem.out b/QA/tests/p2ta-vem/p2ta-vem.out
index 447f7e7211..0d4d2cc8f0 100644
--- a/QA/tests/p2ta-vem/p2ta-vem.out
+++ b/QA/tests/p2ta-vem/p2ta-vem.out
@@ -1,6 +1,6 @@
- argument  1 = ./input.nw
-All connections between all procs tested: SUCCESS
- 
+ argument  1 = p2ta-vem.nw
+  NWChem w/ OpenMP: maximum threads =    1
+
 
 
 ============================== echo of input deck ==============================
@@ -18,14 +18,11 @@ All connections between all procs tested: SUCCESS
 # (9)                 1/2 * delV * delQdyn term =        -0.0000281700 (   -0.0008 eV)
 # (10) VEM vertical excitation energy (6) - (1) =         0.0721102600 (    1.9622 eV)
 #
-echo 'p2ta_VEMExc_StressTest: Porphyrin in DMSO'
+echo
+title "p2ta_VEMExc_StressTest: Porphyrin in DMSO"
 
 start p2ta-vem
 
-scratch_dir /scratch
-permanent_dir ./perm
-
-memory stack 1200 mb heap 100 mb global 1500 mb noverify
 
 geometry units angstrom
 symmetry d2h
@@ -153,26 +150,26 @@ task tddft gradient
 
                                          
                                          
- 
- 
-              Northwest Computational Chemistry Package (NWChem) 6.5
-              ------------------------------------------------------
- 
- 
+
+
+             Northwest Computational Chemistry Package (NWChem) 7.2.2
+             --------------------------------------------------------
+
+
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
- 
-                              Copyright (c) 1994-2013
+
+                              Copyright (c) 1994-2022
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
- 
+
              NWChem is an open-source computational chemistry package
                         distributed under the terms of the
                       Educational Community License (ECL) 2.0
              A copy of the license is included with this distribution
                               in the LICENSE.TXT file
- 
+
                                   ACKNOWLEDGMENT
                                   --------------
 
@@ -188,66 +185,71 @@ task tddft gradient
            Job information
            ---------------
 
-    hostname        = g528
-    program         = /dtemp/niri/exec/nwchem-6.5-dev/debug/nwchem
-    date            = Thu Sep  4 15:47:38 2014
+    hostname        = s3.emsl.pnl.gov
+    program         = /opt/nwchem/bin/nwchem
+    date            = Thu Jul 25 17:19:19 2024
 
-    compiled        = Thu_Sep_04_15:44:47_2014
-    source          = /home/niri/nwchem/cascade/nwchem-6.5-dev
-    nwchem branch   = Development
-    nwchem revision = 25945
-    ga revision     = 10501
-    input           = ./input.nw
+    compiled        = Sun_Jul_14_02:26:45_2024
+    source          = /nwchem
+    nwchem branch   = 7.2.2
+    nwchem revision = v7.2.0-beta1-575-ga70d8a8008
+    ga revision     = 5.8.0
+    use scalapack   = T
+    input           = p2ta-vem.nw
     prefix          = p2ta-vem.
-    data base       = ./perm/p2ta-vem.db
+    data base       = ./p2ta-vem.db
     status          = startup
-    nproc           =      560
-    time left       =  14373s
+    nproc           =       70
+    time left       =     -1s
 
 
 
            Memory information
            ------------------
 
-    heap     =   13107194 doubles =    100.0 Mbytes
-    stack    =  157286399 doubles =   1200.0 Mbytes
-    global   =  196608000 doubles =   1500.0 Mbytes (distinct from heap & stack)
-    total    =  367001593 doubles =   2800.0 Mbytes
-    verify   = no 
+    heap     =  142647331 doubles =   1088.3 Mbytes
+    stack    =  142647331 doubles =   1088.3 Mbytes
+    global   =   81512760 doubles =    621.9 Mbytes (distinct from heap & stack)
+    total    =  366807422 doubles =   2798.5 Mbytes
+    verify   = yes
     hardfail = no 
 
 
            Directory information
            ---------------------
- 
-  0 permanent = ./perm
-  0 scratch   = /scratch
- 
- 
- 
- 
+
+  0 permanent = .
+  0 scratch   = /big_scratch
+
+
+
+
                                 NWChem Input Module
                                 -------------------
- 
- 
+
+
+                     p2ta_VEMExc_StressTest: Porphyrin in DMSO
+                     -----------------------------------------
 
  Scaling coordinates for geometry "geometry" by  1.889725989
  (inverse scale =  0.529177249)
 
  Turning off AUTOSYM since
  SYMMETRY directive was detected!
- 
+
 
           ------
           auto-z
           ------
- 
- 
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
+
                              Geometry "geometry" -> ""
                              -------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 H                    1.0000   -12.77626055    -1.35417648     0.00000000
@@ -334,14 +336,14 @@ task tddft gradient
    82 C                    6.0000    11.92733377     0.67419001     0.00000000
    83 H                    1.0000    12.77626055    -1.35417648     0.00000000
    84 H                    1.0000    12.77626055     1.35417648     0.00000000
- 
+
       Atomic Mass 
       ----------- 
- 
+
       H                  1.007825
       C                 12.000000
       N                 14.003070
- 
+
 
  Effective nuclear repulsion energy (a.u.)    6581.2798999573
 
@@ -350,27 +352,27 @@ task tddft gradient
         X                 Y               Z
  ---------------- ---------------- ----------------
     -0.0000000000     0.0000000000     0.0000000000
- 
+
       Symmetry information
       --------------------
- 
+
  Group name             D2h       
  Group number             26
  Group order               8
  No. of unique centers    23
- 
+
       Symmetry unique atoms
- 
+
      1    3    5    7    9   11   12   14   16   18   20   22   24   26   28
     29   31   33   35   37   39   41   42
- 
+
 
 
                                 Z-matrix (autoz)
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value
       ----------- --------  ----- ----- ----- ----- ----- ----------
     1 Stretch                  1     3                       1.08768
@@ -636,14 +638,14 @@ task tddft gradient
   261 Torsion                  2     4     8    11         180.00000
   262 Torsion                  3     4     8    10         180.00000
   263 Torsion                  3     4     8    11           0.00000
-  264 Torsion                  3     7     9     5           0.00000
+  264 Torsion                  3     7     9     5          -0.00000
   265 Torsion                  3     7     9    14         180.00000
   266 Torsion                  3     7    11     8           0.00000
   267 Torsion                  4     3     7     9         180.00000
   268 Torsion                  4     3     7    11           0.00000
   269 Torsion                  4     8    10     6           0.00000
   270 Torsion                  4     8    10    15         180.00000
-  271 Torsion                  4     8    11     7           0.00000
+  271 Torsion                  4     8    11     7          -0.00000
   272 Torsion                  5     9     7    11         180.00000
   273 Torsion                  5     9    14    16           0.00000
   274 Torsion                  5     9    14    20         180.00000
@@ -657,13 +659,13 @@ task tddft gradient
   282 Torsion                  8    10    15    17         180.00000
   283 Torsion                  8    10    15    21           0.00000
   284 Torsion                  8    11     7     9         180.00000
-  285 Torsion                  9    14    16    12           0.00000
+  285 Torsion                  9    14    16    12          -0.00000
   286 Torsion                  9    14    16    22         180.00000
   287 Torsion                  9    14    20    18           0.00000
   288 Torsion                  9    14    20    24         180.00000
   289 Torsion                 10    15    17    13           0.00000
   290 Torsion                 10    15    17    23         180.00000
-  291 Torsion                 10    15    21    19           0.00000
+  291 Torsion                 10    15    21    19          -0.00000
   292 Torsion                 10    15    21    25         180.00000
   293 Torsion                 11     7     9    14           0.00000
   294 Torsion                 11     8    10    15           0.00000
@@ -675,7 +677,7 @@ task tddft gradient
   300 Torsion                 13    17    23    27           0.00000
   301 Torsion                 14    16    22    24           0.00000
   302 Torsion                 14    16    22    26         180.00000
-  303 Torsion                 14    20    24    22           0.00000
+  303 Torsion                 14    20    24    22          -0.00000
   304 Torsion                 14    20    24    29         180.00000
   305 Torsion                 15    17    23    25           0.00000
   306 Torsion                 15    17    23    27         180.00000
@@ -687,7 +689,7 @@ task tddft gradient
   312 Torsion                 16    22    24    29         180.00000
   313 Torsion                 17    15    21    19         180.00000
   314 Torsion                 17    15    21    25           0.00000
-  315 Torsion                 17    23    25    21           0.00000
+  315 Torsion                 17    23    25    21          -0.00000
   316 Torsion                 17    23    25    30         180.00000
   317 Torsion                 18    20    24    22         180.00000
   318 Torsion                 18    20    24    29           0.00000
@@ -707,7 +709,7 @@ task tddft gradient
   332 Torsion                 23    25    30    34           0.00000
   333 Torsion                 24    29    31    28           0.00000
   334 Torsion                 24    29    31    35         180.00000
-  335 Torsion                 25    30    32    28           0.00000
+  335 Torsion                 25    30    32    28          -0.00000
   336 Torsion                 25    30    32    36         180.00000
   337 Torsion                 26    22    24    29           0.00000
   338 Torsion                 27    23    25    30           0.00000
@@ -780,14 +782,14 @@ task tddft gradient
   405 Torsion                 48    50    54    57         180.00000
   406 Torsion                 49    50    54    56         180.00000
   407 Torsion                 49    50    54    57           0.00000
-  408 Torsion                 49    53    55    51           0.00000
+  408 Torsion                 49    53    55    51          -0.00000
   409 Torsion                 49    53    55    60         180.00000
   410 Torsion                 49    53    57    54           0.00000
   411 Torsion                 50    49    53    55         180.00000
   412 Torsion                 50    49    53    57           0.00000
   413 Torsion                 50    54    56    52           0.00000
   414 Torsion                 50    54    56    61         180.00000
-  415 Torsion                 50    54    57    53           0.00000
+  415 Torsion                 50    54    57    53          -0.00000
   416 Torsion                 51    55    53    57         180.00000
   417 Torsion                 51    55    60    62           0.00000
   418 Torsion                 51    55    60    64         180.00000
@@ -801,7 +803,7 @@ task tddft gradient
   426 Torsion                 54    56    61    63         180.00000
   427 Torsion                 54    56    61    65           0.00000
   428 Torsion                 54    57    53    55         180.00000
-  429 Torsion                 55    60    62    58           0.00000
+  429 Torsion                 55    60    62    58          -0.00000
   430 Torsion                 55    60    62    68         180.00000
   431 Torsion                 55    60    64    66           0.00000
   432 Torsion                 55    60    64    70         180.00000
@@ -819,7 +821,7 @@ task tddft gradient
   444 Torsion                 59    63    69    73           0.00000
   445 Torsion                 60    62    68    70           0.00000
   446 Torsion                 60    62    68    72         180.00000
-  447 Torsion                 60    64    70    68           0.00000
+  447 Torsion                 60    64    70    68          -0.00000
   448 Torsion                 60    64    70    75         180.00000
   449 Torsion                 61    63    69    71           0.00000
   450 Torsion                 61    63    69    73         180.00000
@@ -831,7 +833,7 @@ task tddft gradient
   456 Torsion                 62    68    70    75         180.00000
   457 Torsion                 63    61    65    67         180.00000
   458 Torsion                 63    61    65    71           0.00000
-  459 Torsion                 63    69    71    65           0.00000
+  459 Torsion                 63    69    71    65          -0.00000
   460 Torsion                 63    69    71    76         180.00000
   461 Torsion                 64    60    62    68           0.00000
   462 Torsion                 64    70    68    72         180.00000
@@ -851,7 +853,7 @@ task tddft gradient
   476 Torsion                 69    71    76    80           0.00000
   477 Torsion                 70    75    77    74           0.00000
   478 Torsion                 70    75    77    81         180.00000
-  479 Torsion                 71    76    78    74           0.00000
+  479 Torsion                 71    76    78    74          -0.00000
   480 Torsion                 71    76    78    82         180.00000
   481 Torsion                 72    68    70    75           0.00000
   482 Torsion                 73    69    71    76           0.00000
@@ -875,8 +877,8 @@ task tddft gradient
   500 Torsion                 79    75    77    81           0.00000
   501 Torsion                 80    76    78    82           0.00000
   502 Torsion                 83    81    82    84           0.00000
- 
- 
+
+
             XYZ format geometry
             -------------------
     84
@@ -965,7 +967,7 @@ task tddft gradient
  C                    11.92733377     0.67419001     0.00000000
  H                    12.77626055    -1.35417648     0.00000000
  H                    12.77626055     1.35417648     0.00000000
- 
+
  ==============================================================================
                                 internuclear distances
  ------------------------------------------------------------------------------
@@ -1243,8 +1245,7 @@ task tddft gradient
 
 
   library name resolved from: environment
-  library file name is: <
- /home/scicons/cascade/apps/nwchem-6.3/src/basis/libraries/>
+  library file name is: </opt/nwchem/share///libraries/>
   
 
 
@@ -1256,11 +1257,14 @@ task tddft gradient
 
 
  tddft_input: filename not found; default name will be used
- 
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
+
+
+                     p2ta_VEMExc_StressTest: Porphyrin in DMSO
+
+
                       Basis "ao basis" -> "ao basis" (spherical)
                       -----
   H (Hydrogen)
@@ -1270,9 +1274,9 @@ task tddft gradient
   1 S  1.87311370E+01  0.033495
   1 S  2.82539370E+00  0.234727
   1 S  6.40121700E-01  0.813757
- 
+
   2 S  1.61277800E-01  1.000000
- 
+
   C (Carbon)
   ----------
             Exponent  Coefficients 
@@ -1283,21 +1287,21 @@ task tddft gradient
   1 S  2.92101550E+01  0.232184
   1 S  9.28666300E+00  0.467941
   1 S  3.16392700E+00  0.362312
- 
+
   2 S  7.86827240E+00 -0.119332
   2 S  1.88128850E+00 -0.160854
   2 S  5.44249300E-01  1.143456
- 
+
   3 P  7.86827240E+00  0.068999
   3 P  1.88128850E+00  0.316424
   3 P  5.44249300E-01  0.744308
- 
+
   4 S  1.68714400E-01  1.000000
- 
+
   5 P  1.68714400E-01  1.000000
- 
+
   6 D  8.00000000E-01  1.000000
- 
+
   N (Nitrogen)
   ------------
             Exponent  Coefficients 
@@ -1308,21 +1312,21 @@ task tddft gradient
   1 S  4.02343300E+01  0.232241
   1 S  1.28202100E+01  0.469070
   1 S  4.39043700E+00  0.360455
- 
+
   2 S  1.16263580E+01 -0.114961
   2 S  2.71628000E+00 -0.169118
   2 S  7.72218000E-01  1.145852
- 
+
   3 P  1.16263580E+01  0.067580
   3 P  2.71628000E+00  0.323907
   3 P  7.72218000E-01  0.740895
- 
+
   4 S  2.12031300E-01  1.000000
- 
+
   5 P  2.12031300E-01  1.000000
- 
+
   6 D  8.00000000E-01  1.000000
- 
+
 
 
  Summary of "ao basis" -> "ao basis" (spherical)
@@ -1347,7 +1351,7 @@ task tddft gradient
 
       Symmetry analysis of basis
       --------------------------
- 
+
         ag        165
         au         55
         b1g       151
@@ -1356,8 +1360,10 @@ task tddft gradient
         b2u       157
         b3g        57
         b3u       159
- 
- 
+
+ in cosmo_initialize ...
+ calling solv_data for solv:dmso    
+
  solvent parameters
  solvname_short: dmso    
  solvname_long:  dimethylsulfoxide                  
@@ -1375,103 +1381,10 @@ task tddft gradient
           ---------------
           -cosmo- solvent
           ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  46.83
- charge screening approach     =   2
  screen = (eps-1)/(eps    )    =   0.97864
- -lineq- algorithm             =   0
- -bem- low  level              =   3
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.000
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  1.000  1.200
-    2  1.000  1.200
-    3  6.000  1.850
-    4  6.000  1.850
-    5  1.000  1.200
-    6  1.000  1.200
-    7  6.000  1.850
-    8  6.000  1.850
-    9  6.000  1.850
-   10  6.000  1.850
-   11  7.000  1.890
-   12  1.000  1.200
-   13  1.000  1.200
-   14  6.000  1.850
-   15  6.000  1.850
-   16  6.000  1.850
-   17  6.000  1.850
-   18  1.000  1.200
-   19  1.000  1.200
-   20  7.000  1.890
-   21  7.000  1.890
-   22  6.000  1.850
-   23  6.000  1.850
-   24  6.000  1.850
-   25  6.000  1.850
-   26  1.000  1.200
-   27  1.000  1.200
-   28  7.000  1.890
-   29  6.000  1.850
-   30  6.000  1.850
-   31  6.000  1.850
-   32  6.000  1.850
-   33  1.000  1.200
-   34  1.000  1.200
-   35  6.000  1.850
-   36  6.000  1.850
-   37  7.000  1.890
-   38  7.000  1.890
-   39  6.000  1.850
-   40  6.000  1.850
-   41  1.000  1.200
-   42  6.000  1.850
-   43  6.000  1.850
-   44  1.000  1.200
-   45  6.000  1.850
-   46  6.000  1.850
-   47  7.000  1.890
-   48  7.000  1.890
-   49  6.000  1.850
-   50  6.000  1.850
-   51  1.000  1.200
-   52  1.000  1.200
-   53  6.000  1.850
-   54  6.000  1.850
-   55  6.000  1.850
-   56  6.000  1.850
-   57  7.000  1.890
-   58  1.000  1.200
-   59  1.000  1.200
-   60  6.000  1.850
-   61  6.000  1.850
-   62  6.000  1.850
-   63  6.000  1.850
-   64  7.000  1.890
-   65  7.000  1.890
-   66  1.000  1.200
-   67  1.000  1.200
-   68  6.000  1.850
-   69  6.000  1.850
-   70  6.000  1.850
-   71  6.000  1.850
-   72  1.000  1.200
-   73  1.000  1.200
-   74  7.000  1.890
-   75  6.000  1.850
-   76  6.000  1.850
-   77  6.000  1.850
-   78  6.000  1.850
-   79  1.000  1.200
-   80  1.000  1.200
-   81  6.000  1.850
-   82  6.000  1.850
-   83  1.000  1.200
-   84  1.000  1.200
+ surface charge correction     = lagrangian
 
  solvent accessible surface
  --------------------------
@@ -1652,15 +1565,110 @@ task tddft gradient
  number of -cosmo- surface points =     3464
  molecular surface =    715.772 angstrom**2
  molecular volume  =    412.758 angstrom**3
+ -lineq- algorithm             =   0
+ -bem- low  level              =   3
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  1.000  1.200
+    2  1.000  1.200
+    3  6.000  1.850
+    4  6.000  1.850
+    5  1.000  1.200
+    6  1.000  1.200
+    7  6.000  1.850
+    8  6.000  1.850
+    9  6.000  1.850
+   10  6.000  1.850
+   11  7.000  1.890
+   12  1.000  1.200
+   13  1.000  1.200
+   14  6.000  1.850
+   15  6.000  1.850
+   16  6.000  1.850
+   17  6.000  1.850
+   18  1.000  1.200
+   19  1.000  1.200
+   20  7.000  1.890
+   21  7.000  1.890
+   22  6.000  1.850
+   23  6.000  1.850
+   24  6.000  1.850
+   25  6.000  1.850
+   26  1.000  1.200
+   27  1.000  1.200
+   28  7.000  1.890
+   29  6.000  1.850
+   30  6.000  1.850
+   31  6.000  1.850
+   32  6.000  1.850
+   33  1.000  1.200
+   34  1.000  1.200
+   35  6.000  1.850
+   36  6.000  1.850
+   37  7.000  1.890
+   38  7.000  1.890
+   39  6.000  1.850
+   40  6.000  1.850
+   41  1.000  1.200
+   42  6.000  1.850
+   43  6.000  1.850
+   44  1.000  1.200
+   45  6.000  1.850
+   46  6.000  1.850
+   47  7.000  1.890
+   48  7.000  1.890
+   49  6.000  1.850
+   50  6.000  1.850
+   51  1.000  1.200
+   52  1.000  1.200
+   53  6.000  1.850
+   54  6.000  1.850
+   55  6.000  1.850
+   56  6.000  1.850
+   57  7.000  1.890
+   58  1.000  1.200
+   59  1.000  1.200
+   60  6.000  1.850
+   61  6.000  1.850
+   62  6.000  1.850
+   63  6.000  1.850
+   64  7.000  1.890
+   65  7.000  1.890
+   66  1.000  1.200
+   67  1.000  1.200
+   68  6.000  1.850
+   69  6.000  1.850
+   70  6.000  1.850
+   71  6.000  1.850
+   72  1.000  1.200
+   73  1.000  1.200
+   74  7.000  1.890
+   75  6.000  1.850
+   76  6.000  1.850
+   77  6.000  1.850
+   78  6.000  1.850
+   79  1.000  1.200
+   80  1.000  1.200
+   81  6.000  1.850
+   82  6.000  1.850
+   83  1.000  1.200
+   84  1.000  1.200
  ...... end of -cosmo- initialization ......
 
 
+ nat:                    84
+ ixmem:                360248
+ calling mnsol_interface()
  G(SMD-CDS) energy (kcal/mol)  =    -0.683
  SMD-CDS SASA (angstrom**2)    =   768.830
 
   int_init: cando_txs set to always be  F
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -1676,23 +1684,23 @@ task tddft gradient
           This is a Direct SCF calculation.
           AO basis - number of functions:   864
                      number of shells:   400
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
- 
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
               XC Information
               --------------
                      Hartree-Fock (Exact) Exchange  1.000          
                    CAM-Becke88 Exchange Functional  1.000          
               Lee-Yang-Parr Correlation Functional  1.000          
- 
+
            Range-Separation Parameters        
            ---------------------------
            Alpha           :  0.00
            Beta            :  1.00
            Gamma           :  0.33
            Short-Range HF  :     F
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  medium    
@@ -1706,13 +1714,13 @@ task tddft gradient
           Grid pruning is: on 
           Number of quadrature shells:  4012
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -1721,21 +1729,21 @@ task tddft gradient
           dE  on:    start            ASAP                start   
           dE off:    2 iters        100 iters           100 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
+
 
- 
       Superposition of Atomic Density Guess
       -------------------------------------
- 
+
  Sum of atomic energies:       -2396.85059579
- 
+
       Non-variational initial energy
       ------------------------------
 
@@ -1744,22 +1752,22 @@ task tddft gradient
  2-e energy   =    7333.097238
  HOMO         =      -0.183614
  LUMO         =      -0.122802
- 
- 
+
+
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
- 
 
- !! scf_movecs_sym_adapt:    6 vectors were symmetry contaminated
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
 
   Symmetry fudging
   Numbering of irreducible representations: 
- 
+
      1 ag          2 au          3 b1g         4 b1u         5 b2g     
      6 b2u         7 b3g         8 b3u     
- 
+
   Orbital symmetries:
- 
+
      1 b3u         2 ag          3 b1g         4 b2u         5 b3u     
      6 ag          7 b1g         8 b2u         9 ag         10 b3u     
     11 ag         12 b3u        13 b3u        14 ag         15 b2u     
@@ -1801,151 +1809,128 @@ task tddft gradient
    191 b2g       192 au        193 b3g       194 b1u       195 b2g     
    196 b1u       197 au        198 b3g       199 b2g       200 au      
    201 b3g       202 b1u       203 au      
- 
-   Time after variat. SCF:      8.8
-   Time prior to 1st pass:      8.8
 
- Grid_pts file          = /scratch/p2ta-vem.gridpts.000
+  WARNING: movecs_in_org=atomic not equal to movecs_in=./p2ta-vem.movecs
+   Time after variat. SCF:      2.7
+   Time prior to 1st pass:      2.7
+
+ Grid_pts file          = /big_scratch/p2ta-vem.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      3        Max. recs in file   =    162272
+ Max. records in memory =     10        Max. recs in file   =  14475008
 
 
- !! scf_movecs_sym_adapt:  582 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:  553 vectors were symmetry contaminated
 
   Symmetry fudging
 
- !! scf_movecs_sym_adapt:  133 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:   87 vectors were symmetry contaminated
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.05            13047602
-          Stack Space remaining (MW):      157.27           157274388
+           Heap Space remaining (MW):       85.61            85613251
+          Stack Space remaining (MW):      142.64           142635324
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO gas phase
- d= 0,ls=0.0,diis     1  -2418.4841747716 -9.00D+03  4.34D-03  7.10D+00    14.2
+ d= 0,ls=0.0,diis     1  -2418.4841747582 -9.00D+03  4.34D-03  7.10D+00    19.1
 
- !! scf_movecs_sym_adapt:  571 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:  552 vectors were symmetry contaminated
 
   Symmetry fudging
 
- !! scf_movecs_sym_adapt:  146 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:   80 vectors were symmetry contaminated
 
- d= 0,ls=0.0,diis     2  -2419.0490222128 -5.65D-01  1.84D-03  2.13D+00    19.8
+ d= 0,ls=0.0,diis     2  -2419.0490211913 -5.65D-01  1.84D-03  2.13D+00    35.8
 
- !! scf_movecs_sym_adapt:  570 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:  554 vectors were symmetry contaminated
 
   Symmetry fudging
 
- !! scf_movecs_sym_adapt:  160 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:   75 vectors were symmetry contaminated
 
- d= 0,ls=0.0,diis     3  -2419.2058129032 -1.57D-01  7.32D-04  7.06D-01    25.2
+ d= 0,ls=0.0,diis     3  -2419.2058126036 -1.57D-01  7.32D-04  7.06D-01    52.4
 
- !! scf_movecs_sym_adapt:  575 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:  555 vectors were symmetry contaminated
 
   Symmetry fudging
 
- !! scf_movecs_sym_adapt:  143 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:   72 vectors were symmetry contaminated
 
- d= 0,ls=0.0,diis     4  -2419.2812652261 -7.55D-02  1.81D-04  2.35D-02    30.9
+ d= 0,ls=0.0,diis     4  -2419.2812658435 -7.55D-02  1.81D-04  2.35D-02    68.9
 
- !! scf_movecs_sym_adapt:  571 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:  551 vectors were symmetry contaminated
 
   Symmetry fudging
 
- !! scf_movecs_sym_adapt:  146 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:   77 vectors were symmetry contaminated
 
- d= 0,ls=0.0,diis     5  -2419.2840564078 -2.79D-03  7.54D-05  2.88D-03    36.3
+ d= 0,ls=0.0,diis     5  -2419.2840564528 -2.79D-03  7.53D-05  2.88D-03    85.5
 
- !! scf_movecs_sym_adapt:  535 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:  488 vectors were symmetry contaminated
 
   Symmetry fudging
 
- !! scf_movecs_sym_adapt:   96 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:   50 vectors were symmetry contaminated
 
   Resetting Diis
- d= 0,ls=0.0,diis     6  -2419.2842927921 -2.36D-04  1.17D-04  7.20D-04    42.7
+ d= 0,ls=0.0,diis     6  -2419.2842926900 -2.36D-04  1.18D-04  7.21D-04   107.2
 
- !! scf_movecs_sym_adapt:   63 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:   58 vectors were symmetry contaminated
 
   Symmetry fudging
 
- !! scf_movecs_sym_adapt:   10 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:    8 vectors were symmetry contaminated
 
- d= 0,ls=0.0,diis     7  -2419.2843943700 -1.02D-04  7.88D-05  8.35D-05    49.1
+ d= 0,ls=0.0,diis     7  -2419.2843943537 -1.02D-04  7.92D-05  8.37D-05   128.7
 
- !! scf_movecs_sym_adapt:   59 vectors were symmetry contaminated
-
-  Symmetry fudging
-
- !! scf_movecs_sym_adapt:    6 vectors were symmetry contaminated
-
- d= 0,ls=0.0,diis     8  -2419.2844055147 -1.11D-05  8.72D-06  5.11D-05    55.6
-
- !! scf_movecs_sym_adapt:   59 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:   60 vectors were symmetry contaminated
 
   Symmetry fudging
 
  !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
 
- d= 0,ls=0.0,diis     9  -2419.2844122905 -6.78D-06  5.13D-06  1.05D-05    61.9
+ d= 0,ls=0.0,diis     8  -2419.2844055327 -1.12D-05  8.71D-06  5.09D-05   150.2
+
+ !! scf_movecs_sym_adapt:   64 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    8 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     9  -2419.2844122859 -6.75D-06  5.13D-06  1.05D-05   171.8
 
  !! scf_movecs_sym_adapt:   60 vectors were symmetry contaminated
 
   Symmetry fudging
 
- !! scf_movecs_sym_adapt:    6 vectors were symmetry contaminated
-
- d= 0,ls=0.0,diis    10  -2419.2844149283 -2.64D-06  2.62D-06  1.17D-06    68.4
-
- !! scf_movecs_sym_adapt:   62 vectors were symmetry contaminated
-
-  Symmetry fudging
-
  !! scf_movecs_sym_adapt:   10 vectors were symmetry contaminated
 
- d= 0,ls=0.0,diis    11  -2419.2844157206 -7.92D-07  2.73D-06  6.12D-07    74.9
+ d= 0,ls=0.0,diis    10  -2419.2844149270 -2.64D-06  2.62D-06  1.17D-06   193.4
 
- !! scf_movecs_sym_adapt:   58 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:   60 vectors were symmetry contaminated
 
   Symmetry fudging
 
- !! scf_movecs_sym_adapt:    6 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis    11  -2419.2844157194 -7.92D-07  2.73D-06  6.12D-07   215.0
+
+ !! scf_movecs_sym_adapt:   56 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    8 vectors were symmetry contaminated
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.03            13033714
-          Stack Space remaining (MW):      157.27           157274388
+           Heap Space remaining (MW):       85.60            85599363
+          Stack Space remaining (MW):      142.64           142635324
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1  -2419.3195572925 -3.51D-02  4.80D-04  1.70D-02   156.7
-
- !! scf_movecs_sym_adapt:   58 vectors were symmetry contaminated
-
-  Symmetry fudging
-
- !! scf_movecs_sym_adapt:    8 vectors were symmetry contaminated
-
- d= 0,ls=0.0,diis     2  -2419.3243783198 -4.82D-03  1.18D-04  4.47D-03   238.6
-
- !! scf_movecs_sym_adapt:   62 vectors were symmetry contaminated
-
-  Symmetry fudging
-
- !! scf_movecs_sym_adapt:   14 vectors were symmetry contaminated
-
- d= 0,ls=0.0,diis     3  -2419.3249183769 -5.40D-04  5.65D-05  1.35D-03   320.5
-
- !! scf_movecs_sym_adapt:   56 vectors were symmetry contaminated
-
-  Symmetry fudging
-
- !! scf_movecs_sym_adapt:    8 vectors were symmetry contaminated
-
- d= 0,ls=0.0,diis     4  -2419.3251211654 -2.03D-04  2.07D-05  1.31D-04   402.3
+ d= 0,ls=0.0,diis     1  -2419.3190921578 -3.47D-02  4.66D-04  1.63D-02   238.5
 
  !! scf_movecs_sym_adapt:   56 vectors were symmetry contaminated
 
@@ -1953,15 +1938,31 @@ task tddft gradient
 
  !! scf_movecs_sym_adapt:    6 vectors were symmetry contaminated
 
- d= 0,ls=0.0,diis     5  -2419.3251434886 -2.23D-05  7.10D-06  1.27D-05   484.2
+ d= 0,ls=0.0,diis     2  -2419.3237323542 -4.64D-03  1.16D-04  4.34D-03   262.0
+
+ !! scf_movecs_sym_adapt:   56 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    6 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     3  -2419.3242518525 -5.19D-04  5.53D-05  1.31D-03   285.6
 
  !! scf_movecs_sym_adapt:   60 vectors were symmetry contaminated
 
   Symmetry fudging
 
- !! scf_movecs_sym_adapt:   10 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:    8 vectors were symmetry contaminated
 
- d= 0,ls=0.0,diis     6  -2419.3251475412 -4.05D-06  4.14D-06  2.14D-06   566.4
+ d= 0,ls=0.0,diis     4  -2419.3244483416 -1.96D-04  2.04D-05  1.25D-04   309.1
+
+ !! scf_movecs_sym_adapt:   56 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    8 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     5  -2419.3244697467 -2.14D-05  7.03D-06  1.22D-05   332.7
 
  !! scf_movecs_sym_adapt:   54 vectors were symmetry contaminated
 
@@ -1969,26 +1970,36 @@ task tddft gradient
 
  !! scf_movecs_sym_adapt:   10 vectors were symmetry contaminated
 
- d= 0,ls=0.0,diis     7  -2419.3251491516 -1.61D-06  3.27D-06  9.62D-07   648.2
+ d= 0,ls=0.0,diis     6  -2419.3244736684 -3.92D-06  4.14D-06  2.05D-06   356.3
+
+ !! scf_movecs_sym_adapt:   58 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    6 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     7  -2419.3244751484 -1.48D-06  3.20D-06  9.08D-07   379.8
 
  !! scf_movecs_sym_adapt:   64 vectors were symmetry contaminated
 
   Symmetry fudging
 
- !! scf_movecs_sym_adapt:   14 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:   10 vectors were symmetry contaminated
 
- d= 0,ls=0.0,diis     8  -2419.3251501004 -9.49D-07  3.08D-06  3.22D-07   730.4
+ d= 0,ls=0.0,diis     8  -2419.3244760896 -9.41D-07  3.06D-06  3.06D-07   403.4
 
 
-         Total DFT energy =    -2419.325150100372
-      One electron energy =   -16395.989826997749
-           Coulomb energy =     7726.646091168685
-    Exchange-Corr. energy =     -336.435128685232
- Nuclear repulsion energy =     6581.279899957257
+         Total DFT energy =    -2419.324476089603
+      One electron energy =   -16395.936158790606
+           Coulomb energy =     7726.611258584620
+    Exchange-Corr. energy =     -336.434280081615
+ Nuclear repulsion energy =     6581.279899957251
 
- Numeric. integr. density =      386.000131747714
+             COSMO energy =        5.154804240747
 
-     Total iterative time =    721.8s
+ Numeric. integr. density =      386.000131787192
+
+     Total iterative time =    400.7s
 
 
                                 COSMO-SMD solvation results
@@ -1996,18 +2007,18 @@ task tddft gradient
  Reference for the SMD model:
  Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378
 
-             internal energy in gas <Psi(g)|H|Psi(g)> =     -2419.2844157206
-         internal energy in solvent <Psi(s)|H|Psi(s)> =     -2419.2771141196
-                               delta internal energy  =         0.0073016010 (    4.58 kcal/mol)
-   total free energy in solvent <Psi(s)|H+V/2|Psi(s)> =     -2419.3240621124
- polarization energy contribution <Psi(s)|V/2|Psi(s)> =        -0.0469479928 (  -29.46 kcal/mol)
-    total free energy in solvent including G(SMD-CDS) =     -2419.3251501004
-                       G(SMD-CDS) energy contribution =        -0.0010879880 (   -0.68 kcal/mol)
-     1 M fixed-concentration free energy of solvation =        -0.0407343798 (  -25.56 kcal/mol)
- 
+             internal energy in gas <Psi(g)|H|Psi(g)> =     -2419.284415719394
+         internal energy in solvent <Psi(s)|H|Psi(s)> =     -2419.277396708213
+                               delta internal energy  =         0.007019011181 (    4.40 kcal/mol)
+   total free energy in solvent <Psi(s)|H+V/2|Psi(s)> =     -2419.323388101623
+ polarization energy contribution <Psi(s)|V/2|Psi(s)> =        -0.045991393410 (  -28.86 kcal/mol)
+    total free energy in solvent including G(SMD-CDS) =     -2419.324476089603
+                       G(SMD-CDS) energy contribution =        -0.001087987980 (   -0.68 kcal/mol)
+     1 M fixed-concentration free energy of solvation =        -0.040060370209 (  -25.14 kcal/mol)
+
                   Occupations of the irreducible representations
                   ----------------------------------------------
- 
+
                      irrep           alpha         beta
                      --------     --------     --------
                      ag               45.0         45.0
@@ -2018,2152 +2029,8578 @@ task tddft gradient
                      b2u              38.0         38.0
                      b3g               7.0          7.0
                      b3u              43.0         43.0
- 
- 
+
+
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
- 
- Vector   58  Occ=2.000000D+00  E=-1.007840D+01  Symmetry=b2u
-              MO Center=  5.9D-15,  4.7D-17,  6.4D-34, r^2= 1.4D+02
+
+ Vector    1  Occ=2.000000D+00  E=-1.423210D+01  Symmetry=b1g
+              MO Center=  2.7D-15,  2.3D-16,  6.4D-33, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   171      0.497626  20 N  s               185     -0.497626  21 N  s         
+   667     -0.497626  64 N  s               681      0.497626  65 N  s         
+   176     -0.025880  20 N  s               190      0.025880  21 N  s         
+   672      0.025880  64 N  s               686     -0.025880  65 N  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.423210D+01  Symmetry=b2u
+              MO Center= -2.7D-15,  4.3D-16,  3.2D-33, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   171      0.497626  20 N  s               185     -0.497626  21 N  s         
+   667      0.497626  64 N  s               681     -0.497626  65 N  s         
+   176     -0.025877  20 N  s               190      0.025877  21 N  s         
+   672     -0.025877  64 N  s               686      0.025877  65 N  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.423208D+01  Symmetry=b3u
+              MO Center= -4.4D-16,  7.0D-16,  3.0D-33, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   171      0.497626  20 N  s               185      0.497626  21 N  s         
+   667     -0.497626  64 N  s               681     -0.497626  65 N  s         
+   176     -0.026056  20 N  s               190     -0.026056  21 N  s         
+   672      0.026056  64 N  s               686      0.026056  65 N  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.423208D+01  Symmetry=ag
+              MO Center= -4.4D-15,  2.7D-16,  8.6D-33, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   171      0.497626  20 N  s               185      0.497626  21 N  s         
+   667      0.497626  64 N  s               681      0.497626  65 N  s         
+   176     -0.026045  20 N  s               190     -0.026045  21 N  s         
+   672     -0.026045  64 N  s               686     -0.026045  65 N  s         
+
+ Vector    5  Occ=2.000000D+00  E=-1.421797D+01  Symmetry=b1g
+              MO Center=  1.2D-16,  7.5D-17,  5.1D-35, r^2= 7.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   361      0.497766  37 N  s               375     -0.497766  38 N  s         
+   477     -0.497766  47 N  s               491      0.497766  48 N  s         
+   366     -0.039243  37 N  s               380      0.039243  38 N  s         
+   482      0.039243  47 N  s               496     -0.039243  48 N  s         
+
+ Vector    6  Occ=2.000000D+00  E=-1.421797D+01  Symmetry=b2u
+              MO Center=  2.1D-16,  1.6D-16, -6.3D-34, r^2= 7.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   361      0.497749  37 N  s               375     -0.497749  38 N  s         
+   477      0.497749  47 N  s               491     -0.497749  48 N  s         
+   366     -0.038541  37 N  s               380      0.038541  38 N  s         
+   482     -0.038541  47 N  s               496      0.038541  48 N  s         
+
+ Vector    7  Occ=2.000000D+00  E=-1.421788D+01  Symmetry=b3u
+              MO Center= -3.2D-17,  4.3D-16,  7.5D-35, r^2= 7.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   361      0.497659  37 N  s               375      0.497659  38 N  s         
+   477     -0.497659  47 N  s               491     -0.497659  48 N  s         
+   366     -0.025613  37 N  s               380     -0.025613  38 N  s         
+   482      0.025613  47 N  s               496      0.025613  48 N  s         
+
+ Vector    8  Occ=2.000000D+00  E=-1.421787D+01  Symmetry=ag
+              MO Center= -5.6D-16, -1.4D-16,  4.6D-36, r^2= 7.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   361      0.497623  37 N  s               375      0.497623  38 N  s         
+   477      0.497623  47 N  s               491      0.497623  48 N  s         
+
+ Vector    9  Occ=2.000000D+00  E=-1.419534D+01  Symmetry=ag
+              MO Center= -3.6D-15,  1.3D-19,  9.3D-33, r^2= 3.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   259      0.703824  28 N  s               593      0.703824  57 N  s         
+   264     -0.039546  28 N  s               598     -0.039546  57 N  s         
+   260      0.027327  28 N  s               594      0.027327  57 N  s         
+
+ Vector   10  Occ=2.000000D+00  E=-1.419534D+01  Symmetry=b3u
+              MO Center= -2.2D-15,  5.5D-20, -6.2D-33, r^2= 3.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   259      0.703824  28 N  s               593     -0.703824  57 N  s         
+   264     -0.039535  28 N  s               598      0.039535  57 N  s         
+   260      0.027327  28 N  s               594     -0.027327  57 N  s         
+
+ Vector   11  Occ=2.000000D+00  E=-1.417128D+01  Symmetry=ag
+              MO Center= -1.8D-15,  1.3D-19, -4.1D-35, r^2= 9.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    93      0.703814  11 N  s               759      0.703814  74 N  s         
+    98     -0.038304  11 N  s               764     -0.038304  74 N  s         
+    94      0.027256  11 N  s               760      0.027256  74 N  s         
+
+ Vector   12  Occ=2.000000D+00  E=-1.417128D+01  Symmetry=b3u
+              MO Center=  6.2D-15, -1.0D-19, -1.4D-34, r^2= 9.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    93      0.703814  11 N  s               759     -0.703814  74 N  s         
+    98     -0.038305  11 N  s               764      0.038305  74 N  s         
+    94      0.027256  11 N  s               760     -0.027256  74 N  s         
+
+ Vector   13  Occ=2.000000D+00  E=-1.014120D+01  Symmetry=ag
+              MO Center=  2.2D-16,  1.1D-16,  2.9D-33, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   333      0.497347  35 C  s               347      0.497347  36 C  s         
+   505      0.497347  49 C  s               519      0.497347  50 C  s         
+
+ Vector   14  Occ=2.000000D+00  E=-1.014120D+01  Symmetry=b3u
+              MO Center=  4.4D-16, -8.3D-17,  3.6D-33, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   333      0.497336  35 C  s               347      0.497336  36 C  s         
+   505     -0.497336  49 C  s               519     -0.497336  50 C  s         
+
+ Vector   15  Occ=2.000000D+00  E=-1.014108D+01  Symmetry=b2u
+              MO Center= -8.9D-16,  1.4D-16,  1.2D-33, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   333      0.497445  35 C  s               347     -0.497445  36 C  s         
+   505      0.497445  49 C  s               519     -0.497445  50 C  s         
+   338     -0.028053  35 C  s               352      0.028053  36 C  s         
+   510     -0.028053  49 C  s               524      0.028053  50 C  s         
+
+ Vector   16  Occ=2.000000D+00  E=-1.014107D+01  Symmetry=b1g
+              MO Center= -1.6D-15, -1.9D-16, -3.7D-33, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   333      0.497460  35 C  s               347     -0.497460  36 C  s         
+   505     -0.497460  49 C  s               519      0.497460  50 C  s         
+   338     -0.028347  35 C  s               352      0.028347  36 C  s         
+   510      0.028347  49 C  s               524     -0.028347  50 C  s         
+
+ Vector   17  Occ=2.000000D+00  E=-1.014010D+01  Symmetry=b3u
+              MO Center=  1.6D-16,  2.3D-19, -3.1D-32, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   389      0.497316  39 C  s               403      0.497316  40 C  s         
+   449     -0.497316  45 C  s               463     -0.497316  46 C  s         
+
+ Vector   18  Occ=2.000000D+00  E=-1.014004D+01  Symmetry=ag
+              MO Center=  1.7D-12, -5.2D-09,  3.3D-16, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   389      0.497270  39 C  s               403      0.497270  40 C  s         
+   449      0.497270  45 C  s               463      0.497270  46 C  s         
+
+ Vector   19  Occ=2.000000D+00  E=-1.013997D+01  Symmetry=b2u
+              MO Center= -7.2D-16,  5.2D-09,  9.1D-26, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   389      0.497428  39 C  s               403     -0.497428  40 C  s         
+   449      0.497428  45 C  s               463     -0.497428  46 C  s         
+   394     -0.036979  39 C  s               408      0.036979  40 C  s         
+   454     -0.036979  45 C  s               468      0.036979  46 C  s         
+   424      0.029439  42 C  s               438     -0.029439  43 C  s         
+
+ Vector   20  Occ=2.000000D+00  E=-1.013996D+01  Symmetry=b1g
+              MO Center=  3.0D-16,  7.7D-17, -5.2D-26, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   389      0.497443  39 C  s               403     -0.497443  40 C  s         
+   449     -0.497443  45 C  s               463      0.497443  46 C  s         
+   396     -0.028029  39 C  py              410     -0.028029  40 C  py        
+   456      0.028029  45 C  py              470      0.028029  46 C  py        
+
+ Vector   21  Occ=2.000000D+00  E=-1.013892D+01  Symmetry=b2u
+              MO Center= -1.8D-15, -7.0D-14,  1.5D-27, r^2= 5.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   227      0.497299  24 C  s               241     -0.497299  25 C  s         
+   611      0.497299  60 C  s               625     -0.497299  61 C  s         
+
+ Vector   22  Occ=2.000000D+00  E=-1.013892D+01  Symmetry=b1g
+              MO Center=  2.7D-15, -5.6D-16, -9.7D-29, r^2= 5.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   227      0.497299  24 C  s               241     -0.497299  25 C  s         
+   611     -0.497299  60 C  s               625      0.497299  61 C  s         
+
+ Vector   23  Occ=2.000000D+00  E=-1.013892D+01  Symmetry=b3u
+              MO Center=  4.6D-13, -1.8D-16, -8.0D-28, r^2= 5.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   227      0.497299  24 C  s               241      0.497299  25 C  s         
+   611     -0.497299  60 C  s               625     -0.497299  61 C  s         
+
+ Vector   24  Occ=2.000000D+00  E=-1.013892D+01  Symmetry=ag
+              MO Center=  4.9D-15, -4.2D-16,  1.4D-33, r^2= 5.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   227      0.497300  24 C  s               241      0.497300  25 C  s         
+   611      0.497300  60 C  s               625      0.497300  61 C  s         
+
+ Vector   25  Occ=2.000000D+00  E=-1.013280D+01  Symmetry=b2u
+              MO Center=  8.9D-15, -1.2D-14, -1.1D-28, r^2= 8.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   111      0.497295  14 C  s               125     -0.497295  15 C  s         
+   727      0.497295  70 C  s               741     -0.497295  71 C  s         
+
+ Vector   26  Occ=2.000000D+00  E=-1.013280D+01  Symmetry=b1g
+              MO Center=  0.0D+00, -2.2D-16, -2.1D-29, r^2= 8.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   111      0.497295  14 C  s               125     -0.497295  15 C  s         
+   727     -0.497295  70 C  s               741      0.497295  71 C  s         
+
+ Vector   27  Occ=2.000000D+00  E=-1.013279D+01  Symmetry=b3u
+              MO Center=  1.1D-13, -1.2D-16,  6.2D-30, r^2= 8.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   111      0.497290  14 C  s               125      0.497290  15 C  s         
+   727     -0.497290  70 C  s               741     -0.497290  71 C  s         
+
+ Vector   28  Occ=2.000000D+00  E=-1.013279D+01  Symmetry=ag
+              MO Center=  7.1D-15,  8.8D-16, -1.6D-32, r^2= 8.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   111      0.497290  14 C  s               125      0.497290  15 C  s         
+   727      0.497290  70 C  s               741      0.497290  71 C  s         
+
+ Vector   29  Occ=2.000000D+00  E=-1.013128D+01  Symmetry=b3u
+              MO Center= -1.2D-12,  3.0D-18,  7.7D-28, r^2= 2.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   301      0.497277  31 C  s               315      0.497277  32 C  s         
+   537     -0.497277  53 C  s               551     -0.497277  54 C  s         
+
+ Vector   30  Occ=2.000000D+00  E=-1.013128D+01  Symmetry=ag
+              MO Center=  1.3D-15,  1.9D-16,  4.4D-30, r^2= 2.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   301      0.497280  31 C  s               315      0.497280  32 C  s         
+   537      0.497280  53 C  s               551      0.497280  54 C  s         
+
+ Vector   31  Occ=2.000000D+00  E=-1.013128D+01  Symmetry=b2u
+              MO Center= -1.8D-15,  1.4D-13,  2.7D-28, r^2= 2.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   301      0.497390  31 C  s               315     -0.497390  32 C  s         
+   537      0.497390  53 C  s               551     -0.497390  54 C  s         
+
+ Vector   32  Occ=2.000000D+00  E=-1.013128D+01  Symmetry=b1g
+              MO Center=  3.1D-15, -4.2D-17,  4.4D-29, r^2= 2.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   301      0.497389  31 C  s               315     -0.497389  32 C  s         
+   537     -0.497389  53 C  s               551      0.497389  54 C  s         
+
+ Vector   33  Occ=2.000000D+00  E=-1.011442D+01  Symmetry=ag
+              MO Center=  8.2D-15,  1.1D-17, -8.0D-35, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.497239   7 C  s                51      0.497239   8 C  s         
+   801      0.497239  77 C  s               815      0.497239  78 C  s         
+
+ Vector   34  Occ=2.000000D+00  E=-1.011442D+01  Symmetry=b3u
+              MO Center=  1.3D-14,  8.4D-18,  4.3D-30, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.497239   7 C  s                51      0.497239   8 C  s         
+   801     -0.497239  77 C  s               815     -0.497239  78 C  s         
+
+ Vector   35  Occ=2.000000D+00  E=-1.011441D+01  Symmetry=b2u
+              MO Center=  3.5D-15,  5.2D-17,  5.3D-30, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.497333   7 C  s                51     -0.497333   8 C  s         
+   801      0.497333  77 C  s               815     -0.497333  78 C  s         
+
+ Vector   36  Occ=2.000000D+00  E=-1.011441D+01  Symmetry=b1g
+              MO Center=  6.8D-16, -8.9D-17,  7.8D-31, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.497333   7 C  s                51     -0.497333   8 C  s         
+   801     -0.497333  77 C  s               815      0.497333  78 C  s         
+
+ Vector   37  Occ=2.000000D+00  E=-1.010104D+01  Symmetry=b2u
+              MO Center= -2.3D-16,  6.7D-17, -9.2D-31, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    65      0.497374   9 C  s                79     -0.497374  10 C  s         
+   773      0.497374  75 C  s               787     -0.497374  76 C  s         
+
+ Vector   38  Occ=2.000000D+00  E=-1.010104D+01  Symmetry=b1g
+              MO Center=  3.8D-15,  2.8D-16, -4.5D-31, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    65      0.497374   9 C  s                79     -0.497374  10 C  s         
+   773     -0.497374  75 C  s               787      0.497374  76 C  s         
+
+ Vector   39  Occ=2.000000D+00  E=-1.010104D+01  Symmetry=ag
+              MO Center= -5.8D-15, -1.2D-16,  5.9D-33, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    65      0.497359   9 C  s                79      0.497359  10 C  s         
+   773      0.497359  75 C  s               787      0.497359  76 C  s         
+
+ Vector   40  Occ=2.000000D+00  E=-1.010104D+01  Symmetry=b3u
+              MO Center=  2.4D-15, -2.9D-16,  1.9D-29, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    65      0.497359   9 C  s                79      0.497359  10 C  s         
+   773     -0.497359  75 C  s               787     -0.497359  76 C  s         
+
+ Vector   41  Occ=2.000000D+00  E=-1.009910D+01  Symmetry=b2u
+              MO Center=  4.6D-20,  3.3D-14, -1.8D-28, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   419      0.703401  42 C  s               433     -0.703401  43 C  s         
+   420      0.029055  42 C  s               434     -0.029055  43 C  s         
+   424     -0.028739  42 C  s               438      0.028739  43 C  s         
+
+ Vector   42  Occ=2.000000D+00  E=-1.009907D+01  Symmetry=ag
+              MO Center=  1.5D-12,  4.1D-13,  6.3D-17, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   419      0.703376  42 C  s               433      0.703376  43 C  s         
+   420      0.028572  42 C  s               434      0.028572  43 C  s         
+   424     -0.027292  42 C  s               438     -0.027292  43 C  s         
+
+ Vector   43  Occ=2.000000D+00  E=-1.009518D+01  Symmetry=b1g
+              MO Center= -4.4D-15, -4.7D-16, -1.4D-29, r^2= 3.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   273      0.497383  29 C  s               287     -0.497383  30 C  s         
+   565     -0.497383  55 C  s               579      0.497383  56 C  s         
+
+ Vector   44  Occ=2.000000D+00  E=-1.009518D+01  Symmetry=b2u
+              MO Center= -1.8D-15,  7.9D-15, -6.3D-28, r^2= 3.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   273      0.497384  29 C  s               287     -0.497384  30 C  s         
+   565      0.497384  55 C  s               579     -0.497384  56 C  s         
+
+ Vector   45  Occ=2.000000D+00  E=-1.009517D+01  Symmetry=b3u
+              MO Center= -4.3D-13,  4.3D-16, -3.9D-27, r^2= 3.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   273      0.497375  29 C  s               287      0.497375  30 C  s         
+   565     -0.497375  55 C  s               579     -0.497375  56 C  s         
+
+ Vector   46  Occ=2.000000D+00  E=-1.009517D+01  Symmetry=ag
+              MO Center= -1.8D-15,  1.0D-16, -1.4D-31, r^2= 3.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   273      0.497375  29 C  s               287      0.497375  30 C  s         
+   565      0.497375  55 C  s               579      0.497375  56 C  s         
+
+ Vector   47  Occ=2.000000D+00  E=-1.009390D+01  Symmetry=b1g
+              MO Center= -2.7D-15, -8.7D-16,  3.2D-31, r^2= 8.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   139      0.496153  16 C  s               153     -0.496153  17 C  s         
+   699     -0.496153  68 C  s               713      0.496153  69 C  s         
+   199      0.034840  22 C  s               213     -0.034840  23 C  s         
+   639     -0.034840  62 C  s               653      0.034840  63 C  s         
+
+ Vector   48  Occ=2.000000D+00  E=-1.009390D+01  Symmetry=b2u
+              MO Center= -2.7D-15,  1.7D-16,  3.0D-30, r^2= 8.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   139      0.496153  16 C  s               153     -0.496153  17 C  s         
+   699      0.496153  68 C  s               713     -0.496153  69 C  s         
+   199      0.034842  22 C  s               213     -0.034842  23 C  s         
+   639      0.034842  62 C  s               653     -0.034842  63 C  s         
+
+ Vector   49  Occ=2.000000D+00  E=-1.009389D+01  Symmetry=b3u
+              MO Center=  6.2D-15, -3.6D-16, -5.2D-30, r^2= 8.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   139      0.496159  16 C  s               153      0.496159  17 C  s         
+   699     -0.496159  68 C  s               713     -0.496159  69 C  s         
+   199      0.034740  22 C  s               213      0.034740  23 C  s         
+   639     -0.034740  62 C  s               653     -0.034740  63 C  s         
+
+ Vector   50  Occ=2.000000D+00  E=-1.009389D+01  Symmetry=ag
+              MO Center= -2.7D-15,  1.6D-16,  3.3D-34, r^2= 8.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   139      0.496159  16 C  s               153      0.496159  17 C  s         
+   699      0.496159  68 C  s               713      0.496159  69 C  s         
+   199      0.034740  22 C  s               213      0.034740  23 C  s         
+   639      0.034740  62 C  s               653      0.034740  63 C  s         
+
+ Vector   51  Occ=2.000000D+00  E=-1.009112D+01  Symmetry=b2u
+              MO Center= -4.4D-15,  2.9D-16, -3.7D-31, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   199      0.496158  22 C  s               213     -0.496158  23 C  s         
+   639      0.496158  62 C  s               653     -0.496158  63 C  s         
+   139     -0.034930  16 C  s               153      0.034930  17 C  s         
+   699     -0.034930  68 C  s               713      0.034930  69 C  s         
+
+ Vector   52  Occ=2.000000D+00  E=-1.009112D+01  Symmetry=b1g
+              MO Center=  2.7D-15, -1.8D-16, -2.3D-30, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   199      0.496158  22 C  s               213     -0.496158  23 C  s         
+   639     -0.496158  62 C  s               653      0.496158  63 C  s         
+   139     -0.034928  16 C  s               153      0.034928  17 C  s         
+   699      0.034928  68 C  s               713     -0.034928  69 C  s         
+
+ Vector   53  Occ=2.000000D+00  E=-1.009112D+01  Symmetry=b3u
+              MO Center= -1.0D-14, -6.8D-16,  2.0D-29, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   199      0.496164  22 C  s               213      0.496164  23 C  s         
+   639     -0.496164  62 C  s               653     -0.496164  63 C  s         
+   139     -0.034829  16 C  s               153     -0.034829  17 C  s         
+   699      0.034829  68 C  s               713      0.034829  69 C  s         
+
+ Vector   54  Occ=2.000000D+00  E=-1.009112D+01  Symmetry=ag
+              MO Center=  1.3D-15,  1.5D-15, -6.1D-34, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   199      0.496164  22 C  s               213      0.496164  23 C  s         
+   639      0.496164  62 C  s               653      0.496164  63 C  s         
+   139     -0.034829  16 C  s               153     -0.034829  17 C  s         
+   699     -0.034829  68 C  s               713     -0.034829  69 C  s         
+
+ Vector   55  Occ=2.000000D+00  E=-1.007891D+01  Symmetry=b3u
+              MO Center=  3.2D-15,  6.6D-17,  5.7D-32, r^2= 1.4D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.497327   3 C  s                19      0.497327   4 C  s         
+   833     -0.497327  81 C  s               847     -0.497327  82 C  s         
+
+ Vector   56  Occ=2.000000D+00  E=-1.007891D+01  Symmetry=ag
+              MO Center= -1.0D-15,  6.4D-17, -3.7D-34, r^2= 1.4D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.497327   3 C  s                19      0.497327   4 C  s         
+   833      0.497327  81 C  s               847      0.497327  82 C  s         
+
+ Vector   57  Occ=2.000000D+00  E=-1.007843D+01  Symmetry=b1g
+              MO Center=  6.0D-16,  2.0D-16, -4.4D-31, r^2= 1.4D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.497440   3 C  s                19     -0.497440   4 C  s         
+   833     -0.497440  81 C  s               847      0.497440  82 C  s         
+    10     -0.026716   3 C  s                24      0.026716   4 C  s         
+   838      0.026716  81 C  s               852     -0.026716  82 C  s         
+
+ Vector   58  Occ=2.000000D+00  E=-1.007843D+01  Symmetry=b2u
+              MO Center= -8.0D-16,  4.7D-17,  2.6D-31, r^2= 1.4D+02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.497440   3 C  s                19     -0.497440   4 C  s         
    833      0.497440  81 C  s               847     -0.497440  82 C  s         
- 
- Vector   59  Occ=2.000000D+00  E=-1.110130D+00  Symmetry=ag
-              MO Center= -7.8D-16, -4.2D-17, -4.5D-29, r^2= 1.3D+01
+    10     -0.026716   3 C  s                24      0.026716   4 C  s         
+   838     -0.026716  81 C  s               852      0.026716  82 C  s         
+
+ Vector   59  Occ=2.000000D+00  E=-1.110154D+00  Symmetry=ag
+              MO Center=  1.9D-08, -3.3D-11,  3.5D-13, r^2= 1.3D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   366      0.134276  37 N  s               380      0.134276  38 N  s         
-   482      0.134276  47 N  s               496      0.134276  48 N  s         
+   366      0.134249  37 N  s               380      0.134249  38 N  s         
+   482      0.134249  47 N  s               496      0.134249  48 N  s         
    362      0.128707  37 N  s               376      0.128707  38 N  s         
    478      0.128707  47 N  s               492      0.128707  48 N  s         
- 
- Vector   60  Occ=2.000000D+00  E=-1.106543D+00  Symmetry=b3u
-              MO Center= -6.7D-16, -6.2D-17, -2.1D-30, r^2= 1.8D+01
+   334      0.113211  35 C  s               348      0.113211  36 C  s         
+
+ Vector   60  Occ=2.000000D+00  E=-1.106570D+00  Symmetry=b3u
+              MO Center= -1.8D-08,  0.0D+00,  5.2D-23, r^2= 1.8D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   366      0.137589  37 N  s               380      0.137589  38 N  s         
-   482     -0.137589  47 N  s               496     -0.137589  48 N  s         
- 
- Vector   61  Occ=2.000000D+00  E=-1.097939D+00  Symmetry=ag
-              MO Center= -3.1D-15, -4.0D-17, -6.8D-30, r^2= 6.4D+01
+   366      0.137599  37 N  s               380      0.137599  38 N  s         
+   482     -0.137599  47 N  s               496     -0.137599  48 N  s         
+   362      0.122383  37 N  s               376      0.122383  38 N  s         
+   478     -0.122383  47 N  s               492     -0.122383  48 N  s         
+   334      0.114632  35 C  s               348      0.114632  36 C  s         
+
+ Vector   61  Occ=2.000000D+00  E=-1.097936D+00  Symmetry=ag
+              MO Center= -4.4D-16, -7.9D-17, -5.0D-29, r^2= 6.4D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   176      0.180511  20 N  s               190      0.180511  21 N  s         
-   672      0.180511  64 N  s               686      0.180511  65 N  s         
-   172      0.155725  20 N  s               186      0.155725  21 N  s         
-   668      0.155725  64 N  s               682      0.155725  65 N  s         
- 
- Vector   62  Occ=2.000000D+00  E=-1.097405D+00  Symmetry=b3u
-              MO Center=  1.8D-15, -2.4D-17, -1.7D-29, r^2= 6.1D+01
+   176      0.180553  20 N  s               190      0.180553  21 N  s         
+   672      0.180553  64 N  s               686      0.180553  65 N  s         
+   172      0.155727  20 N  s               186      0.155727  21 N  s         
+   668      0.155727  64 N  s               682      0.155727  65 N  s         
+   228      0.082790  24 C  s               242      0.082790  25 C  s         
+
+ Vector   62  Occ=2.000000D+00  E=-1.097403D+00  Symmetry=b3u
+              MO Center= -7.7D-10,  1.3D-17,  3.9D-22, r^2= 6.1D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   176      0.175593  20 N  s               190      0.175593  21 N  s         
-   672     -0.175593  64 N  s               686     -0.175593  65 N  s         
-   172      0.151256  20 N  s               186      0.151256  21 N  s         
-   668     -0.151256  64 N  s               682     -0.151256  65 N  s         
- 
- Vector   63  Occ=2.000000D+00  E=-1.096681D+00  Symmetry=b2u
-              MO Center= -2.7D-15, -1.8D-16, -5.0D-30, r^2= 6.7D+01
+   176      0.175680  20 N  s               190      0.175680  21 N  s         
+   672     -0.175680  64 N  s               686     -0.175680  65 N  s         
+   172      0.151297  20 N  s               186      0.151297  21 N  s         
+   668     -0.151297  64 N  s               682     -0.151297  65 N  s         
+   112      0.080374  14 C  s               126      0.080374  15 C  s         
+
+ Vector   63  Occ=2.000000D+00  E=-1.096676D+00  Symmetry=b2u
+              MO Center=  1.8D-15,  3.3D-11,  8.3D-25, r^2= 6.7D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   176      0.188933  20 N  s               190     -0.188933  21 N  s         
-   672      0.188933  64 N  s               686     -0.188933  65 N  s         
-   172      0.161719  20 N  s               186     -0.161719  21 N  s         
-   668      0.161719  64 N  s               682     -0.161719  65 N  s         
- 
- Vector   64  Occ=2.000000D+00  E=-1.096681D+00  Symmetry=b1g
-              MO Center=  4.4D-16,  5.3D-16, -5.8D-30, r^2= 6.7D+01
+   176      0.188962  20 N  s               190     -0.188962  21 N  s         
+   672      0.188962  64 N  s               686     -0.188962  65 N  s         
+   172      0.161708  20 N  s               186     -0.161708  21 N  s         
+   668      0.161708  64 N  s               682     -0.161708  65 N  s         
+   228      0.087236  24 C  s               242     -0.087236  25 C  s         
+
+ Vector   64  Occ=2.000000D+00  E=-1.096676D+00  Symmetry=b1g
+              MO Center=  8.9D-16, -8.0D-17, -1.0D-24, r^2= 6.7D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   176      0.188949  20 N  s               190     -0.188949  21 N  s         
-   672     -0.188949  64 N  s               686      0.188949  65 N  s         
-   172      0.161718  20 N  s               186     -0.161718  21 N  s         
-   668     -0.161718  64 N  s               682      0.161718  65 N  s         
- 
- Vector   65  Occ=2.000000D+00  E=-1.058642D+00  Symmetry=ag
-              MO Center= -1.3D-15,  4.0D-17, -1.1D-28, r^2= 2.6D+01
+   176      0.188978  20 N  s               190     -0.188978  21 N  s         
+   672     -0.188978  64 N  s               686      0.188978  65 N  s         
+   172      0.161707  20 N  s               186     -0.161707  21 N  s         
+   668     -0.161707  64 N  s               682      0.161707  65 N  s         
+   228      0.087237  24 C  s               242     -0.087237  25 C  s         
+
+ Vector   65  Occ=2.000000D+00  E=-1.058670D+00  Symmetry=ag
+              MO Center= -1.8D-15, -1.9D-17, -9.1D-29, r^2= 2.6D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   264      0.201652  28 N  s               598      0.201652  57 N  s         
-   260      0.185440  28 N  s               594      0.185440  57 N  s         
- 
- Vector   66  Occ=2.000000D+00  E=-1.054715D+00  Symmetry=b3u
-              MO Center= -1.3D-08,  1.5D-12,  1.2D-12, r^2= 3.4D+01
+   264      0.201754  28 N  s               598      0.201754  57 N  s         
+   260      0.185515  28 N  s               594      0.185515  57 N  s         
+   302      0.114000  31 C  s               316      0.114000  32 C  s         
+   538      0.114000  53 C  s               552      0.114000  54 C  s         
+   259     -0.093722  28 N  s               593     -0.093722  57 N  s         
+
+ Vector   66  Occ=2.000000D+00  E=-1.054739D+00  Symmetry=b3u
+              MO Center= -4.1D-10, -3.5D-18, -2.2D-23, r^2= 3.4D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   264      0.189638  28 N  s               598     -0.189638  57 N  s         
-   260      0.176996  28 N  s               594     -0.176996  57 N  s         
- 
- Vector   67  Occ=2.000000D+00  E=-1.051145D+00  Symmetry=ag
-              MO Center=  1.3D-08, -6.1D-17,  1.2D-22, r^2= 1.1D+02
+   264      0.190180  28 N  s               598     -0.190180  57 N  s         
+   260      0.177467  28 N  s               594     -0.177467  57 N  s         
+   302      0.106198  31 C  s               316      0.106198  32 C  s         
+   538     -0.106198  53 C  s               552     -0.106198  54 C  s         
+   259     -0.089448  28 N  s               593      0.089448  57 N  s         
+
+ Vector   67  Occ=2.000000D+00  E=-1.051103D+00  Symmetry=ag
+              MO Center= -1.3D-15,  7.9D-19, -8.1D-30, r^2= 1.1D+02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    98      0.199562  11 N  s               764      0.199562  74 N  s         
-    94      0.192750  11 N  s               760      0.192750  74 N  s         
- 
- Vector   68  Occ=2.000000D+00  E=-1.050882D+00  Symmetry=b3u
-              MO Center=  1.8D-15,  1.4D-17,  7.1D-29, r^2= 9.7D+01
+    98      0.199778  11 N  s               764      0.199778  74 N  s         
+    94      0.192821  11 N  s               760      0.192821  74 N  s         
+    38      0.129129   7 C  s                52      0.129129   8 C  s         
+   802      0.129129  77 C  s               816      0.129129  78 C  s         
+    93     -0.097554  11 N  s               759     -0.097554  74 N  s         
+
+ Vector   68  Occ=2.000000D+00  E=-1.050848D+00  Symmetry=b3u
+              MO Center= -3.4D-11, -2.2D-19, -8.5D-26, r^2= 9.8D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    98      0.189142  11 N  s               764     -0.189142  74 N  s         
-    94      0.182430  11 N  s               760     -0.182430  74 N  s         
- 
- Vector   69  Occ=2.000000D+00  E=-1.033014D+00  Symmetry=b2u
-              MO Center= -9.1D-09,  3.6D-12,  2.6D-14, r^2= 8.2D+00
+    98      0.189776  11 N  s               764     -0.189776  74 N  s         
+    94      0.182919  11 N  s               760     -0.182919  74 N  s         
+    38      0.122331   7 C  s                52      0.122331   8 C  s         
+   802     -0.122331  77 C  s               816     -0.122331  78 C  s         
+    93     -0.092537  11 N  s               759      0.092537  74 N  s         
+
+ Vector   69  Occ=2.000000D+00  E=-1.033022D+00  Symmetry=b2u
+              MO Center= -8.9D-09,  3.2D-12,  4.0D-14, r^2= 8.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   366      0.202372  37 N  s               380     -0.202372  38 N  s         
-   482      0.202372  47 N  s               496     -0.202372  48 N  s         
-   362      0.184054  37 N  s               376     -0.184054  38 N  s         
-   478      0.184054  47 N  s               492     -0.184054  48 N  s         
- 
- Vector   70  Occ=2.000000D+00  E=-1.029372D+00  Symmetry=b1g
-              MO Center=  9.1D-09,  1.7D-11,  3.1D-23, r^2= 8.5D+00
+   366      0.202358  37 N  s               380     -0.202358  38 N  s         
+   482      0.202358  47 N  s               496     -0.202358  48 N  s         
+   362      0.184061  37 N  s               376     -0.184061  38 N  s         
+   478      0.184061  47 N  s               492     -0.184061  48 N  s         
+   361     -0.091080  37 N  s               375      0.091080  38 N  s         
+
+ Vector   70  Occ=2.000000D+00  E=-1.029385D+00  Symmetry=b1g
+              MO Center=  8.9D-09,  2.1D-12,  3.8D-15, r^2= 8.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   366      0.215460  37 N  s               380     -0.215460  38 N  s         
-   482     -0.215460  47 N  s               496      0.215460  48 N  s         
+   366      0.215436  37 N  s               380     -0.215436  38 N  s         
+   482     -0.215436  47 N  s               496      0.215436  48 N  s         
    362      0.187588  37 N  s               376     -0.187588  38 N  s         
    478     -0.187588  47 N  s               492      0.187588  48 N  s         
- 
- Vector   71  Occ=2.000000D+00  E=-9.632368D-01  Symmetry=ag
-              MO Center= -8.5D-10,  1.1D-11,  4.4D-14, r^2= 6.3D+00
+   361     -0.093076  37 N  s               375      0.093076  38 N  s         
+
+ Vector   71  Occ=2.000000D+00  E=-9.632239D-01  Symmetry=ag
+              MO Center= -1.2D-09,  1.3D-12,  3.3D-14, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   420      0.160043  42 C  s               434      0.160043  43 C  s         
- 
- Vector   72  Occ=2.000000D+00  E=-9.340801D-01  Symmetry=b2u
-              MO Center= -6.5D-09,  6.6D-10,  3.6D-14, r^2= 6.3D+01
+   420      0.160017  42 C  s               434      0.160017  43 C  s         
+   390      0.125765  39 C  s               404      0.125765  40 C  s         
+   450      0.125765  45 C  s               464      0.125765  46 C  s         
+   424      0.099456  42 C  s               438      0.099456  43 C  s         
+   334     -0.088986  35 C  s               348     -0.088986  36 C  s         
+
+ Vector   72  Occ=2.000000D+00  E=-9.341010D-01  Symmetry=b2u
+              MO Center= -9.0D-09,  4.4D-10,  3.6D-14, r^2= 6.3D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   274      0.103252  29 C  s               288     -0.103252  30 C  s         
-   566      0.103252  55 C  s               580     -0.103252  56 C  s         
- 
- Vector   73  Occ=2.000000D+00  E=-9.334496D-01  Symmetry=b1g
-              MO Center=  7.0D-09,  7.1D-10,  3.3D-14, r^2= 6.6D+01
+   274      0.103225  29 C  s               288     -0.103225  30 C  s         
+   566      0.103225  55 C  s               580     -0.103225  56 C  s         
+    66     -0.089438   9 C  s                80      0.089438  10 C  s         
+   774     -0.089438  75 C  s               788      0.089438  76 C  s         
+   228      0.084719  24 C  s               242     -0.084719  25 C  s         
+
+ Vector   73  Occ=2.000000D+00  E=-9.334729D-01  Symmetry=b1g
+              MO Center=  9.2D-09,  2.3D-16, -2.0D-23, r^2= 6.6D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   274      0.102002  29 C  s               288     -0.102002  30 C  s         
-   566     -0.102002  55 C  s               580      0.102002  56 C  s         
-    66     -0.092415   9 C  s                80      0.092415  10 C  s         
-   774      0.092415  75 C  s               788     -0.092415  76 C  s         
- 
- Vector   74  Occ=2.000000D+00  E=-9.103468D-01  Symmetry=b3u
-              MO Center=  1.4D-11, -6.8D-10, -5.4D-25, r^2= 7.0D+01
+   274      0.101974  29 C  s               288     -0.101974  30 C  s         
+   566     -0.101974  55 C  s               580      0.101974  56 C  s         
+    66     -0.092487   9 C  s                80      0.092487  10 C  s         
+   774      0.092487  75 C  s               788     -0.092487  76 C  s         
+   228      0.086017  24 C  s               242     -0.086017  25 C  s         
+
+ Vector   74  Occ=2.000000D+00  E=-9.103833D-01  Symmetry=b3u
+              MO Center=  1.0D-11, -2.0D-12,  6.3D-25, r^2= 7.0D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   228     -0.107215  24 C  s               242     -0.107215  25 C  s         
-   612      0.107215  60 C  s               626      0.107215  61 C  s         
-   112      0.106642  14 C  s               126      0.106642  15 C  s         
-   728     -0.106642  70 C  s               742     -0.106642  71 C  s         
- 
- Vector   75  Occ=2.000000D+00  E=-9.101885D-01  Symmetry=ag
-              MO Center=  2.8D-12, -6.3D-10,  1.9D-24, r^2= 7.0D+01
+   112      0.106679  14 C  s               126      0.106679  15 C  s         
+   228     -0.107197  24 C  s               242     -0.107197  25 C  s         
+   612      0.107197  60 C  s               626      0.107197  61 C  s         
+   728     -0.106679  70 C  s               742     -0.106679  71 C  s         
+   274     -0.094464  29 C  s               288     -0.094464  30 C  s         
+
+ Vector   75  Occ=2.000000D+00  E=-9.102249D-01  Symmetry=ag
+              MO Center= -4.4D-16, -4.2D-10,  2.0D-24, r^2= 7.0D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   228     -0.107924  24 C  s               242     -0.107924  25 C  s         
-   612     -0.107924  60 C  s               626     -0.107924  61 C  s         
-   112      0.105733  14 C  s               126      0.105733  15 C  s         
-   728      0.105733  70 C  s               742      0.105733  71 C  s         
- 
- Vector   76  Occ=2.000000D+00  E=-9.049537D-01  Symmetry=b2u
-              MO Center=  6.8D-12,  5.7D-12,  1.6D-26, r^2= 6.9D+01
+   228     -0.107911  24 C  s               242     -0.107911  25 C  s         
+   612     -0.107911  60 C  s               626     -0.107911  61 C  s         
+   112      0.105769  14 C  s               126      0.105769  15 C  s         
+   728      0.105769  70 C  s               742      0.105769  71 C  s         
+   274     -0.095084  29 C  s               288     -0.095084  30 C  s         
+
+ Vector   76  Occ=2.000000D+00  E=-9.049702D-01  Symmetry=b2u
+              MO Center=  1.0D-08, -6.5D-10, -2.0D-13, r^2= 6.9D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      0.099517   9 C  s                80     -0.099517  10 C  s         
-   774      0.099517  75 C  s               788     -0.099517  76 C  s         
-   302      0.089912  31 C  s               316     -0.089912  32 C  s         
-   538      0.089912  53 C  s               552     -0.089912  54 C  s         
- 
- Vector   77  Occ=2.000000D+00  E=-9.030856D-01  Symmetry=b1g
-              MO Center= -6.9D-10, -5.4D-09, -5.5D-13, r^2= 7.2D+01
+    66      0.099425   9 C  s                80     -0.099425  10 C  s         
+   774      0.099425  75 C  s               788     -0.099425  76 C  s         
+    38      0.089461   7 C  s                52     -0.089461   8 C  s         
+   302      0.089897  31 C  s               316     -0.089897  32 C  s         
+   538      0.089897  53 C  s               552     -0.089897  54 C  s         
+
+ Vector   77  Occ=2.000000D+00  E=-9.031137D-01  Symmetry=b1g
+              MO Center= -1.1D-08, -1.6D-17,  4.6D-23, r^2= 7.2D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      0.088946   9 C  s                80     -0.088946  10 C  s         
-   774     -0.088946  75 C  s               788      0.088946  76 C  s         
-   302      0.085870  31 C  s               316     -0.085870  32 C  s         
-   538     -0.085870  53 C  s               552      0.085870  54 C  s         
-    38      0.084251   7 C  s                52     -0.084251   8 C  s         
- 
- Vector   78  Occ=2.000000D+00  E=-9.022013D-01  Symmetry=b3u
-              MO Center=  1.1D-10,  5.8D-09, -1.9D-22, r^2= 7.2D+01
+    66      0.088659   9 C  s                80     -0.088659  10 C  s         
+   774     -0.088659  75 C  s               788      0.088659  76 C  s         
+   302      0.085664  31 C  s               316     -0.085664  32 C  s         
+   538     -0.085664  53 C  s               552      0.085664  54 C  s         
+    38      0.084015   7 C  s                52     -0.084015   8 C  s         
+
+ Vector   78  Occ=2.000000D+00  E=-9.022726D-01  Symmetry=b3u
+              MO Center=  1.1D-10,  4.5D-14,  1.0D-22, r^2= 7.2D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   176      0.130583  20 N  s               190      0.130583  21 N  s         
-   672     -0.130583  64 N  s               686     -0.130583  65 N  s         
-   140     -0.117885  16 C  s               154     -0.117885  17 C  s         
-   200     -0.117680  22 C  s               214     -0.117680  23 C  s         
-   640      0.117680  62 C  s               654      0.117680  63 C  s         
- 
- Vector   79  Occ=2.000000D+00  E=-9.017529D-01  Symmetry=ag
-              MO Center= -3.8D-12, -2.6D-12, -1.8D-24, r^2= 7.4D+01
+   176      0.130562  20 N  s               190      0.130562  21 N  s         
+   672     -0.130562  64 N  s               686     -0.130562  65 N  s         
+   140     -0.117886  16 C  s               154     -0.117886  17 C  s         
+   200     -0.117737  22 C  s               214     -0.117737  23 C  s         
+   640      0.117737  62 C  s               654      0.117737  63 C  s         
+
+ Vector   79  Occ=2.000000D+00  E=-9.018253D-01  Symmetry=ag
+              MO Center=  3.2D-10,  1.0D-10, -3.6D-13, r^2= 7.4D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   176      0.133323  20 N  s               190      0.133323  21 N  s         
-   672      0.133323  64 N  s               686      0.133323  65 N  s         
+   176      0.133294  20 N  s               190      0.133294  21 N  s         
+   672      0.133294  64 N  s               686      0.133294  65 N  s         
    140     -0.120769  16 C  s               154     -0.120769  17 C  s         
    700     -0.120769  68 C  s               714     -0.120769  69 C  s         
- 
- Vector   80  Occ=2.000000D+00  E=-8.994915D-01  Symmetry=b2u
-              MO Center= -2.8D-09, -1.3D-12,  4.2D-13, r^2= 7.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   176      0.141221  20 N  s               190     -0.141221  21 N  s         
-   672      0.141221  64 N  s               686     -0.141221  65 N  s         
- 
- Vector   81  Occ=2.000000D+00  E=-8.989438D-01  Symmetry=b1g
-              MO Center=  2.7D-09, -1.4D-12, -1.1D-22, r^2= 7.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   176      0.139521  20 N  s               190     -0.139521  21 N  s         
-   672     -0.139521  64 N  s               686      0.139521  65 N  s         
- 
- Vector   82  Occ=2.000000D+00  E=-8.823571D-01  Symmetry=b3u
-              MO Center= -1.4D-09, -1.1D-10,  4.7D-13, r^2= 1.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   390      0.143983  39 C  s               404      0.143983  40 C  s         
-   450     -0.143983  45 C  s               464     -0.143983  46 C  s         
-   264      0.136295  28 N  s               598     -0.136295  57 N  s         
-   334     -0.134410  35 C  s               348     -0.134410  36 C  s         
-   506      0.134410  49 C  s               520      0.134410  50 C  s         
- 
- Vector   83  Occ=2.000000D+00  E=-8.713548D-01  Symmetry=b2u
-              MO Center=  1.3D-10, -3.2D-12, -2.9D-24, r^2= 1.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   420      0.204172  42 C  s               434     -0.204172  43 C  s         
-   424      0.171589  42 C  s               438     -0.171589  43 C  s         
- 
- Vector   84  Occ=2.000000D+00  E=-8.657177D-01  Symmetry=ag
-              MO Center= -2.9D-11, -2.5D-11, -2.1D-23, r^2= 1.3D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.178381   3 C  s                20      0.178381   4 C  s         
-   834      0.178381  81 C  s               848      0.178381  82 C  s         
-    98     -0.176300  11 N  s               764     -0.176300  74 N  s         
-    94     -0.158103  11 N  s               760     -0.158103  74 N  s         
- 
- Vector   85  Occ=2.000000D+00  E=-8.656945D-01  Symmetry=b3u
-              MO Center= -2.7D-13, -2.6D-11,  1.5D-24, r^2= 1.3D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.178274   3 C  s                20      0.178274   4 C  s         
-   834     -0.178274  81 C  s               848     -0.178274  82 C  s         
-    98     -0.176607  11 N  s               764      0.176607  74 N  s         
-    94     -0.158329  11 N  s               760      0.158329  74 N  s         
- 
- Vector   86  Occ=2.000000D+00  E=-8.553973D-01  Symmetry=ag
-              MO Center=  7.0D-08, -1.3D-10,  1.7D-13, r^2= 7.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    66      0.121429   9 C  s                80      0.121429  10 C  s         
-   774      0.121429  75 C  s               788      0.121429  76 C  s         
-   274      0.120720  29 C  s               288      0.120720  30 C  s         
-   566      0.120720  55 C  s               580      0.120720  56 C  s         
- 
- Vector   87  Occ=2.000000D+00  E=-8.551213D-01  Symmetry=b3u
-              MO Center= -7.0D-08, -3.3D-10,  3.4D-23, r^2= 7.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    66      0.122781   9 C  s                80      0.122781  10 C  s         
-   774     -0.122781  75 C  s               788     -0.122781  76 C  s         
-   274      0.120059  29 C  s               288      0.120059  30 C  s         
-   566     -0.120059  55 C  s               580     -0.120059  56 C  s         
- 
- Vector   88  Occ=2.000000D+00  E=-8.350740D-01  Symmetry=b1g
-              MO Center= -1.9D-11,  2.4D-11, -8.3D-23, r^2= 6.7D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   228      0.094883  24 C  s               242     -0.094883  25 C  s         
-   612     -0.094883  60 C  s               626      0.094883  61 C  s         
-    38      0.093205   7 C  s                52     -0.093205   8 C  s         
-   802     -0.093205  77 C  s               816      0.093205  78 C  s         
-   302     -0.090291  31 C  s               316      0.090291  32 C  s         
- 
- Vector   89  Occ=2.000000D+00  E=-8.284775D-01  Symmetry=b2u
-              MO Center=  2.1D-10, -2.6D-12, -3.1D-23, r^2= 6.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   302     -0.095513  31 C  s               316      0.095513  32 C  s         
-   538     -0.095513  53 C  s               552      0.095513  54 C  s         
-    38      0.093484   7 C  s                52     -0.093484   8 C  s         
-   802      0.093484  77 C  s               816     -0.093484  78 C  s         
-   112     -0.088096  14 C  s               126      0.088096  15 C  s         
- 
- Vector   90  Occ=2.000000D+00  E=-8.273810D-01  Symmetry=ag
-              MO Center=  2.7D-09,  7.5D-12, -1.2D-22, r^2= 1.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   264      0.166016  28 N  s               598      0.166016  57 N  s         
- 
- Vector   91  Occ=2.000000D+00  E=-7.797436D-01  Symmetry=b1g
-              MO Center=  2.9D-09,  1.7D-10, -2.0D-13, r^2= 4.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   363      0.121920  37 N  px              377     -0.121920  38 N  px        
-   479      0.121920  47 N  px              493     -0.121920  48 N  px        
- 
- Vector   92  Occ=2.000000D+00  E=-7.760601D-01  Symmetry=b3u
-              MO Center=  9.1D-09, -3.8D-10,  3.3D-14, r^2= 2.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   264      0.144071  28 N  s               598     -0.144071  57 N  s         
- 
- Vector   93  Occ=2.000000D+00  E=-7.734222D-01  Symmetry=ag
-              MO Center= -9.3D-09, -1.5D-12,  9.3D-23, r^2= 6.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    66     -0.080103   9 C  s                80     -0.080103  10 C  s         
-   774     -0.080103  75 C  s               788     -0.080103  76 C  s         
-   304     -0.079397  31 C  py              318      0.079397  32 C  py        
-   540     -0.079397  53 C  py              554      0.079397  54 C  py        
-   228     -0.078740  24 C  s               242     -0.078740  25 C  s         
- 
- Vector   94  Occ=2.000000D+00  E=-7.730289D-01  Symmetry=b3u
-              MO Center=  3.1D-10,  1.6D-10, -9.3D-24, r^2= 6.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   336      0.086572  35 C  py              350     -0.086572  36 C  py        
-   508     -0.086572  49 C  py              522      0.086572  50 C  py        
- 
- Vector   95  Occ=2.000000D+00  E=-7.625580D-01  Symmetry=b2u
-              MO Center= -4.9D-09, -1.9D-10, -4.1D-13, r^2= 7.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   302      0.080831  31 C  s               316     -0.080831  32 C  s         
-   538      0.080831  53 C  s               552     -0.080831  54 C  s         
-    38      0.080145   7 C  s                52     -0.080145   8 C  s         
-   802      0.080145  77 C  s               816     -0.080145  78 C  s         
-   229     -0.075244  24 C  px              243      0.075244  25 C  px        
- 
- Vector   96  Occ=2.000000D+00  E=-7.465366D-01  Symmetry=b1g
-              MO Center=  2.4D-09, -2.2D-10, -9.2D-14, r^2= 5.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   262      0.103849  28 N  py              596     -0.103849  57 N  py        
-   363     -0.100686  37 N  px              377      0.100686  38 N  px        
-   479     -0.100686  47 N  px              493      0.100686  48 N  px        
-   421      0.095540  42 C  px              435     -0.095540  43 C  px        
- 
- Vector   97  Occ=2.000000D+00  E=-7.293988D-01  Symmetry=ag
-              MO Center= -1.5D-10,  1.7D-11, -1.2D-24, r^2= 1.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   392      0.174986  39 C  py              406     -0.174986  40 C  py        
-   452      0.174986  45 C  py              466     -0.174986  46 C  py        
-   420     -0.159737  42 C  s               434     -0.159737  43 C  s         
- 
- Vector   98  Occ=2.000000D+00  E=-7.103835D-01  Symmetry=ag
-              MO Center= -5.6D-11,  5.9D-11, -4.9D-23, r^2= 7.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   174      0.160555  20 N  py              188     -0.160555  21 N  py        
-   670      0.160555  64 N  py              684     -0.160555  65 N  py        
- 
- Vector   99  Occ=2.000000D+00  E=-7.099923D-01  Symmetry=b3u
-              MO Center= -3.1D-10,  1.3D-09, -3.1D-13, r^2= 7.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   174      0.158735  20 N  py              188     -0.158735  21 N  py        
-   670     -0.158735  64 N  py              684      0.158735  65 N  py        
- 
- Vector  100  Occ=2.000000D+00  E=-7.065634D-01  Symmetry=b2u
-              MO Center= -1.8D-09, -4.0D-11,  3.7D-14, r^2= 6.6D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   140     -0.091181  16 C  s               154      0.091181  17 C  s         
-   230     -0.090894  24 C  py              244     -0.090894  25 C  py        
-   614     -0.090894  60 C  py              628     -0.090894  61 C  py        
-   700     -0.091181  68 C  s               714      0.091181  69 C  s         
-   424      0.085617  42 C  s               438     -0.085617  43 C  s         
- 
- Vector  101  Occ=2.000000D+00  E=-7.025171D-01  Symmetry=b1g
-              MO Center=  1.8D-09, -4.7D-10, -4.4D-22, r^2= 8.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   174      0.121994  20 N  py              188      0.121994  21 N  py        
-   670     -0.121994  64 N  py              684     -0.121994  65 N  py        
- 
- Vector  102  Occ=2.000000D+00  E=-7.015944D-01  Symmetry=b2u
-              MO Center= -6.0D-11,  7.6D-12, -5.5D-23, r^2= 7.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   174      0.161832  20 N  py              188      0.161832  21 N  py        
-   670      0.161832  64 N  py              684      0.161832  65 N  py        
- 
- Vector  103  Occ=2.000000D+00  E=-6.949984D-01  Symmetry=b3u
-              MO Center=  3.5D-11, -1.2D-11, -1.5D-24, r^2= 6.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   173      0.111699  20 N  px              187      0.111699  21 N  px        
-   669      0.111699  64 N  px              683      0.111699  65 N  px        
- 
- Vector  104  Occ=2.000000D+00  E=-6.949195D-01  Symmetry=b1g
-              MO Center= -3.5D-11, -3.7D-10, -1.5D-23, r^2= 7.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   174      0.121965  20 N  py              188      0.121965  21 N  py        
-   670     -0.121965  64 N  py              684     -0.121965  65 N  py        
- 
- Vector  105  Occ=2.000000D+00  E=-6.924260D-01  Symmetry=ag
-              MO Center= -2.1D-08,  4.7D-10, -3.5D-14, r^2= 7.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   173      0.146814  20 N  px              187      0.146814  21 N  px        
-   669     -0.146814  64 N  px              683     -0.146814  65 N  px        
- 
- Vector  106  Occ=2.000000D+00  E=-6.883547D-01  Symmetry=b3u
-              MO Center=  2.1D-08,  1.5D-10, -8.3D-22, r^2= 7.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   229      0.101151  24 C  px              243      0.101151  25 C  px        
-   613      0.101151  60 C  px              627      0.101151  61 C  px        
- 
- Vector  107  Occ=2.000000D+00  E=-6.870506D-01  Symmetry=b2u
-              MO Center=  3.5D-09, -8.5D-10, -4.8D-14, r^2= 7.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   278      0.139091  29 C  s               292     -0.139091  30 C  s         
-   570      0.139091  55 C  s               584     -0.139091  56 C  s         
-   173     -0.134993  20 N  px              187      0.134993  21 N  px        
-   669      0.134993  64 N  px              683     -0.134993  65 N  px        
- 
- Vector  108  Occ=2.000000D+00  E=-6.857799D-01  Symmetry=b1g
-              MO Center= -4.1D-09, -3.2D-10,  2.3D-13, r^2= 6.7D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   278      0.145103  29 C  s               292     -0.145103  30 C  s         
-   570     -0.145103  55 C  s               584      0.145103  56 C  s         
- 
- Vector  109  Occ=2.000000D+00  E=-6.839882D-01  Symmetry=ag
-              MO Center= -1.4D-09, -4.3D-10,  3.4D-13, r^2= 6.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   336      0.097977  35 C  py              350     -0.097977  36 C  py        
-   508      0.097977  49 C  py              522     -0.097977  50 C  py        
-   229      0.095511  24 C  px              243      0.095511  25 C  px        
-   613     -0.095511  60 C  px              627     -0.095511  61 C  px        
- 
- Vector  110  Occ=2.000000D+00  E=-6.745908D-01  Symmetry=b2u
-              MO Center= -9.3D-10,  8.9D-10,  2.1D-12, r^2= 4.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   262      0.151521  28 N  py              596      0.151521  57 N  py        
- 
- Vector  111  Occ=2.000000D+00  E=-6.643578D-01  Symmetry=ag
-              MO Center= -5.9D-10,  1.8D-10, -9.7D-14, r^2= 1.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   363      0.201312  37 N  px              377      0.201312  38 N  px        
-   479     -0.201312  47 N  px              493     -0.201312  48 N  px        
- 
- Vector  112  Occ=2.000000D+00  E=-6.572710D-01  Symmetry=b1g
-              MO Center= -1.3D-07, -8.7D-11,  1.5D-12, r^2= 1.1D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    96      0.182518  11 N  py              762     -0.182518  74 N  py        
- 
- Vector  113  Occ=2.000000D+00  E=-6.560213D-01  Symmetry=b2u
-              MO Center=  1.3D-07,  4.7D-10,  5.4D-21, r^2= 1.1D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    96      0.173537  11 N  py              762      0.173537  74 N  py        
- 
- Vector  114  Occ=2.000000D+00  E=-6.515043D-01  Symmetry=b3u
-              MO Center=  1.3D-09,  3.2D-11, -1.5D-22, r^2= 2.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   392      0.188061  39 C  py              406     -0.188061  40 C  py        
-   452     -0.188061  45 C  py              466      0.188061  46 C  py        
- 
- Vector  115  Occ=2.000000D+00  E=-6.230974D-01  Symmetry=b1g
-              MO Center= -2.6D-10, -5.9D-11,  1.6D-24, r^2= 4.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   262      0.186308  28 N  py              596     -0.186308  57 N  py        
- 
- Vector  116  Occ=2.000000D+00  E=-6.230741D-01  Symmetry=ag
-              MO Center= -3.2D-11, -9.7D-11, -1.5D-24, r^2= 8.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.122753   3 C  px               21      0.122753   4 C  px        
-   835     -0.122753  81 C  px              849     -0.122753  82 C  px        
- 
- Vector  117  Occ=2.000000D+00  E=-6.224084D-01  Symmetry=b3u
-              MO Center=  1.3D-09,  1.6D-10, -2.3D-23, r^2= 7.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.118788   3 C  px               21      0.118788   4 C  px        
-   835      0.118788  81 C  px              849      0.118788  82 C  px        
-   336      0.108757  35 C  py              350     -0.108757  36 C  py        
-   508     -0.108757  49 C  py              522      0.108757  50 C  py        
- 
- Vector  118  Occ=2.000000D+00  E=-6.098375D-01  Symmetry=b3u
-              MO Center= -6.1D-11,  1.6D-10, -3.2D-24, r^2= 1.1D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.152814   3 C  px               21      0.152814   4 C  px        
-   835      0.152814  81 C  px              849      0.152814  82 C  px        
- 
- Vector  119  Occ=2.000000D+00  E=-6.095425D-01  Symmetry=ag
-              MO Center= -2.4D-11,  3.2D-11,  1.3D-23, r^2= 1.1D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.151371   3 C  px               21      0.151371   4 C  px        
-   835     -0.151371  81 C  px              849     -0.151371  82 C  px        
- 
- Vector  120  Occ=2.000000D+00  E=-6.074329D-01  Symmetry=b2u
-              MO Center=  5.4D-11, -3.6D-12, -2.8D-13, r^2= 6.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   262      0.133860  28 N  py              596      0.133860  57 N  py        
-   275      0.121593  29 C  px              289     -0.121593  30 C  px        
-   567     -0.121593  55 C  px              581      0.121593  56 C  px        
- 
- Vector  121  Occ=2.000000D+00  E=-5.882712D-01  Symmetry=b1g
-              MO Center=  4.1D-10,  6.6D-12, -7.3D-24, r^2= 6.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   278      0.121324  29 C  s               292     -0.121324  30 C  s         
-   570     -0.121324  55 C  s               584      0.121324  56 C  s         
-   338     -0.116762  35 C  s               352      0.116762  36 C  s         
-   510      0.116762  49 C  s               524     -0.116762  50 C  s         
-   421      0.111081  42 C  px              435     -0.111081  43 C  px        
- 
- Vector  122  Occ=2.000000D+00  E=-5.878246D-01  Symmetry=b3u
-              MO Center=  2.2D-10,  8.0D-11,  3.1D-23, r^2= 3.6D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   391     -0.131048  39 C  px              405     -0.131048  40 C  px        
-   451     -0.131048  45 C  px              465     -0.131048  46 C  px        
-   363      0.127477  37 N  px              377      0.127477  38 N  px        
-   479      0.127477  47 N  px              493      0.127477  48 N  px        
-   276      0.124298  29 C  py              290     -0.124298  30 C  py        
- 
- Vector  123  Occ=2.000000D+00  E=-5.864234D-01  Symmetry=b1u
-              MO Center= -3.5D-10,  9.4D-12, -3.0D-12, r^2= 1.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   365      0.141505  37 N  pz              379      0.141505  38 N  pz        
-   481      0.141505  47 N  pz              495      0.141505  48 N  pz        
-   337      0.140432  35 C  pz              351      0.140432  36 C  pz        
-   509      0.140432  49 C  pz              523      0.140432  50 C  pz        
-   393      0.130463  39 C  pz              407      0.130463  40 C  pz        
- 
- Vector  124  Occ=2.000000D+00  E=-5.859158D-01  Symmetry=ag
-              MO Center=  1.1D-09,  2.6D-10,  4.6D-12, r^2= 4.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   276      0.140462  29 C  py              290     -0.140462  30 C  py        
-   568      0.140462  55 C  py              582     -0.140462  56 C  py        
- 
- Vector  125  Occ=2.000000D+00  E=-5.759257D-01  Symmetry=b2g
-              MO Center=  8.2D-10,  3.1D-11, -2.2D-12, r^2= 2.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   337      0.153275  35 C  pz              351      0.153275  36 C  pz        
-   509     -0.153275  49 C  pz              523     -0.153275  50 C  pz        
- 
- Vector  126  Occ=2.000000D+00  E=-5.630922D-01  Symmetry=b2u
-              MO Center=  2.7D-09,  2.2D-10,  1.0D-11, r^2= 5.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   424      0.149663  42 C  s               438     -0.149663  43 C  s         
-   335      0.135243  35 C  px              349     -0.135243  36 C  px        
-   507     -0.135243  49 C  px              521      0.135243  50 C  px        
- 
- Vector  127  Occ=2.000000D+00  E=-5.609232D-01  Symmetry=b3u
-              MO Center=  4.0D-09,  5.3D-10, -1.3D-12, r^2= 7.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   142     -0.095919  16 C  py              156      0.095919  17 C  py        
-   702      0.095919  68 C  py              716     -0.095919  69 C  py        
-    67      0.092750   9 C  px               81      0.092750  10 C  px        
-   275     -0.093118  29 C  px              289     -0.093118  30 C  px        
-   567     -0.093118  55 C  px              581     -0.093118  56 C  px        
- 
- Vector  128  Occ=2.000000D+00  E=-5.602835D-01  Symmetry=ag
-              MO Center= -1.6D-09,  1.7D-09, -1.9D-12, r^2= 8.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   142      0.113208  16 C  py              156     -0.113208  17 C  py        
-   702      0.113208  68 C  py              716     -0.113208  69 C  py        
- 
- Vector  129  Occ=2.000000D+00  E=-5.562917D-01  Symmetry=b1u
-              MO Center= -2.6D-10,  9.6D-17,  2.0D-12, r^2= 6.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   175      0.152108  20 N  pz              189      0.152108  21 N  pz        
-   671      0.152108  64 N  pz              685      0.152108  65 N  pz        
- 
- Vector  130  Occ=2.000000D+00  E=-5.531328D-01  Symmetry=b2g
-              MO Center= -1.1D-11,  5.8D-17,  2.6D-12, r^2= 7.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   175      0.148813  20 N  pz              189      0.148813  21 N  pz        
-   671     -0.148813  64 N  pz              685     -0.148813  65 N  pz        
- 
- Vector  131  Occ=2.000000D+00  E=-5.512859D-01  Symmetry=b3g
-              MO Center= -8.9D-16, -5.9D-12, -1.1D-11, r^2= 6.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   175      0.172811  20 N  pz              189     -0.172811  21 N  pz        
-   671      0.172811  64 N  pz              685     -0.172811  65 N  pz        
- 
- Vector  132  Occ=2.000000D+00  E=-5.512811D-01  Symmetry=au
-              MO Center=  4.4D-16, -2.7D-11, -3.1D-13, r^2= 6.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   175      0.172840  20 N  pz              189     -0.172840  21 N  pz        
-   671     -0.172840  64 N  pz              685      0.172840  65 N  pz        
- 
- Vector  133  Occ=2.000000D+00  E=-5.494315D-01  Symmetry=b3u
-              MO Center= -3.2D-09,  6.3D-12,  1.5D-12, r^2= 3.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   421      0.178230  42 C  px              435      0.178230  43 C  px        
- 
- Vector  134  Occ=2.000000D+00  E=-5.472450D-01  Symmetry=b1g
-              MO Center= -8.1D-10, -6.1D-10, -2.7D-22, r^2= 7.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   174      0.121026  20 N  py              188      0.121026  21 N  py        
-   670     -0.121026  64 N  py              684     -0.121026  65 N  py        
-   202      0.111752  22 C  py              216      0.111752  23 C  py        
-   642     -0.111752  62 C  py              656     -0.111752  63 C  py        
- 
- Vector  135  Occ=2.000000D+00  E=-5.471770D-01  Symmetry=b2u
-              MO Center= -1.3D-11, -1.6D-09, -6.3D-24, r^2= 6.7D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   174      0.119150  20 N  py              188      0.119150  21 N  py        
-   670      0.119150  64 N  py              684      0.119150  65 N  py        
-   202      0.109456  22 C  py              216      0.109456  23 C  py        
-   642      0.109456  62 C  py              656      0.109456  63 C  py        
- 
- Vector  136  Occ=2.000000D+00  E=-5.464552D-01  Symmetry=b2u
-              MO Center=  1.3D-13, -2.0D-10,  2.1D-23, r^2= 1.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   422      0.305966  42 C  py              436      0.305966  43 C  py        
-   417     -0.180223  41 H  s               447      0.180223  44 H  s         
-   418     -0.153328  41 H  s               448      0.153328  44 H  s         
- 
- Vector  137  Occ=2.000000D+00  E=-5.417768D-01  Symmetry=b1g
-              MO Center= -1.2D-09, -4.1D-10,  4.3D-23, r^2= 7.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   142     -0.102186  16 C  py              156     -0.102186  17 C  py        
-   702      0.102186  68 C  py              716      0.102186  69 C  py        
-   113      0.099294  14 C  px              127     -0.099294  15 C  px        
-   729      0.099294  70 C  px              743     -0.099294  71 C  px        
-   174     -0.097931  20 N  py              188     -0.097931  21 N  py        
- 
- Vector  138  Occ=2.000000D+00  E=-5.381504D-01  Symmetry=b2u
-              MO Center= -2.1D-11, -7.4D-10,  1.1D-24, r^2= 7.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   141      0.112149  16 C  px              155     -0.112149  17 C  px        
-   701     -0.112149  68 C  px              715      0.112149  69 C  px        
-   304     -0.101507  31 C  py              318     -0.101507  32 C  py        
-   540     -0.101507  53 C  py              554     -0.101507  54 C  py        
- 
- Vector  139  Occ=2.000000D+00  E=-5.378811D-01  Symmetry=ag
-              MO Center= -9.7D-11, -1.1D-10,  2.9D-14, r^2= 8.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   174      0.103446  20 N  py              188     -0.103446  21 N  py        
-   670      0.103446  64 N  py              684     -0.103446  65 N  py        
-   202      0.099636  22 C  py              216     -0.099636  23 C  py        
-   642      0.099636  62 C  py              656     -0.099636  63 C  py        
- 
- Vector  140  Occ=2.000000D+00  E=-5.345021D-01  Symmetry=b3u
-              MO Center= -1.2D-09, -2.8D-09, -2.8D-13, r^2= 7.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   202      0.103427  22 C  py              216     -0.103427  23 C  py        
-   642     -0.103427  62 C  py              656      0.103427  63 C  py        
-   421      0.098132  42 C  px              435      0.098132  43 C  px        
-    67      0.095181   9 C  px               81      0.095181  10 C  px        
-   775      0.095181  75 C  px              789      0.095181  76 C  px        
- 
- Vector  141  Occ=2.000000D+00  E=-5.249224D-01  Symmetry=b1u
-              MO Center= -1.8D-09,  4.7D-11,  3.5D-13, r^2= 6.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   263     -0.134647  28 N  pz              597     -0.134647  57 N  pz        
-    97      0.128696  11 N  pz              763      0.128696  74 N  pz        
- 
- Vector  142  Occ=2.000000D+00  E=-5.221352D-01  Symmetry=ag
-              MO Center=  7.0D-08, -4.0D-10, -6.5D-13, r^2= 7.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.144455   3 C  py               22     -0.144455   4 C  py        
-   836      0.144455  81 C  py              850     -0.144455  82 C  py        
- 
- Vector  143  Occ=2.000000D+00  E=-5.208485D-01  Symmetry=b1g
-              MO Center=  6.2D-10,  6.3D-09,  1.7D-13, r^2= 7.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   201     -0.147732  22 C  px              215      0.147732  23 C  px        
-   641     -0.147732  62 C  px              655      0.147732  63 C  px        
-   141      0.134488  16 C  px              155     -0.134488  17 C  px        
-   701      0.134488  68 C  px              715     -0.134488  69 C  px        
- 
- Vector  144  Occ=2.000000D+00  E=-5.200951D-01  Symmetry=b3u
-              MO Center= -7.0D-08, -3.8D-09, -1.8D-13, r^2= 7.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.141104   3 C  py               22     -0.141104   4 C  py        
-   836     -0.141104  81 C  py              850      0.141104  82 C  py        
- 
- Vector  145  Occ=2.000000D+00  E=-5.177042D-01  Symmetry=b2g
-              MO Center=  1.6D-09,  8.3D-18,  1.7D-13, r^2= 9.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    97      0.182169  11 N  pz              763     -0.182169  74 N  pz        
-    41      0.158386   7 C  pz               55      0.158386   8 C  pz        
-   805     -0.158386  77 C  pz              819     -0.158386  78 C  pz        
- 
- Vector  146  Occ=2.000000D+00  E=-5.161263D-01  Symmetry=b2u
-              MO Center= -1.0D-10, -1.9D-10, -8.1D-14, r^2= 8.6D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   201      0.128958  22 C  px              215     -0.128958  23 C  px        
-   641     -0.128958  62 C  px              655      0.128958  63 C  px        
- 
- Vector  147  Occ=2.000000D+00  E=-5.106577D-01  Symmetry=b1u
-              MO Center= -4.2D-10,  3.8D-11,  2.8D-12, r^2= 7.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    97      0.140971  11 N  pz              763      0.140971  74 N  pz        
- 
- Vector  148  Occ=2.000000D+00  E=-5.080575D-01  Symmetry=b1g
-              MO Center= -1.3D-09,  2.1D-10, -2.5D-24, r^2= 6.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   421      0.131898  42 C  px              435     -0.131898  43 C  px        
- 
- Vector  149  Occ=2.000000D+00  E=-5.077596D-01  Symmetry=ag
-              MO Center=  3.0D-10, -1.2D-10, -1.2D-13, r^2= 5.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   422      0.153851  42 C  py              436     -0.153851  43 C  py        
- 
- Vector  150  Occ=2.000000D+00  E=-5.005955D-01  Symmetry=b3u
-              MO Center=  6.3D-09,  1.6D-10,  1.0D-12, r^2= 7.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   141      0.133437  16 C  px              155      0.133437  17 C  px        
-   701      0.133437  68 C  px              715      0.133437  69 C  px        
-   201     -0.127704  22 C  px              215     -0.127704  23 C  px        
-   641     -0.127704  62 C  px              655     -0.127704  63 C  px        
- 
- Vector  151  Occ=2.000000D+00  E=-4.957976D-01  Symmetry=b2u
-              MO Center=  5.6D-10,  8.2D-10, -1.4D-12, r^2= 5.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   262      0.140966  28 N  py              275     -0.140524  29 C  px        
-   289      0.140524  30 C  px              567      0.140524  55 C  px        
-   581     -0.140524  56 C  px              596      0.140966  57 N  py        
- 
- Vector  152  Occ=2.000000D+00  E=-4.938887D-01  Symmetry=ag
-              MO Center= -5.0D-09,  4.8D-10, -8.6D-13, r^2= 5.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   422      0.144697  42 C  py              436     -0.144697  43 C  py        
- 
- Vector  153  Occ=2.000000D+00  E=-4.889939D-01  Symmetry=b3u
-              MO Center=  6.3D-09,  4.5D-10,  2.3D-11, r^2= 8.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   230     -0.128217  24 C  py              244      0.128217  25 C  py        
-   614      0.128217  60 C  py              628     -0.128217  61 C  py        
-   202      0.120936  22 C  py              216     -0.120936  23 C  py        
-   642     -0.120936  62 C  py              656      0.120936  63 C  py        
- 
- Vector  154  Occ=2.000000D+00  E=-4.880477D-01  Symmetry=b2g
-              MO Center=  6.8D-10,  5.2D-11, -2.6D-11, r^2= 3.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   263      0.204919  28 N  pz              597     -0.204919  57 N  pz        
- 
- Vector  155  Occ=2.000000D+00  E=-4.868045D-01  Symmetry=ag
-              MO Center= -7.8D-09, -8.3D-11, -2.0D-12, r^2= 6.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   422     -0.121485  42 C  py              436      0.121485  43 C  py        
-   230      0.120849  24 C  py              244     -0.120849  25 C  py        
-   614      0.120849  60 C  py              628     -0.120849  61 C  py        
- 
- Vector  156  Occ=2.000000D+00  E=-4.846370D-01  Symmetry=b1g
-              MO Center= -2.8D-09,  4.0D-10, -1.5D-12, r^2= 3.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   421      0.160538  42 C  px              435     -0.160538  43 C  px        
- 
- Vector  157  Occ=2.000000D+00  E=-4.777466D-01  Symmetry=b3g
-              MO Center=  4.2D-16, -2.5D-12,  8.6D-13, r^2= 1.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   365      0.204225  37 N  pz              379     -0.204225  38 N  pz        
-   481      0.204225  47 N  pz              495     -0.204225  48 N  pz        
- 
- Vector  158  Occ=2.000000D+00  E=-4.758565D-01  Symmetry=b2u
-              MO Center=  7.5D-08,  3.9D-09,  8.8D-14, r^2= 5.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   276      0.153341  29 C  py              290      0.153341  30 C  py        
-   568      0.153341  55 C  py              582      0.153341  56 C  py        
- 
- Vector  159  Occ=2.000000D+00  E=-4.757769D-01  Symmetry=b3u
-              MO Center=  7.4D-11, -3.5D-11,  2.4D-13, r^2= 1.1D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.195886   3 C  py               22     -0.195886   4 C  py        
-   836     -0.195886  81 C  py              850      0.195886  82 C  py        
- 
- Vector  160  Occ=2.000000D+00  E=-4.756835D-01  Symmetry=ag
-              MO Center=  5.3D-10, -4.3D-09, -5.4D-13, r^2= 1.1D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.193777   3 C  py               22     -0.193777   4 C  py        
-   836      0.193777  81 C  py              850     -0.193777  82 C  py        
- 
- Vector  161  Occ=2.000000D+00  E=-4.746921D-01  Symmetry=b1g
-              MO Center= -7.4D-08, -2.2D-09, -3.0D-21, r^2= 5.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   276      0.145266  29 C  py              290      0.145266  30 C  py        
-   568     -0.145266  55 C  py              582     -0.145266  56 C  py        
-   304     -0.143163  31 C  py              318     -0.143163  32 C  py        
-   540      0.143163  53 C  py              554      0.143163  54 C  py        
-   230     -0.131750  24 C  py              244     -0.131750  25 C  py        
- 
- Vector  162  Occ=2.000000D+00  E=-4.702101D-01  Symmetry=b2u
-              MO Center=  4.9D-10,  8.9D-11,  4.7D-23, r^2= 1.0D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    96      0.186961  11 N  py              762      0.186961  74 N  py        
- 
- Vector  163  Occ=2.000000D+00  E=-4.701269D-01  Symmetry=b1g
-              MO Center=  7.3D-10,  1.4D-09, -8.2D-23, r^2= 1.0D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    96      0.186958  11 N  py              762     -0.186958  74 N  py        
- 
- Vector  164  Occ=2.000000D+00  E=-4.639804D-01  Symmetry=au
-              MO Center=  4.4D-16, -6.4D-12,  4.9D-13, r^2= 2.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   365      0.198885  37 N  pz              379     -0.198885  38 N  pz        
-   481     -0.198885  47 N  pz              495      0.198885  48 N  pz        
- 
- Vector  165  Occ=2.000000D+00  E=-4.596835D-01  Symmetry=b1g
-              MO Center=  5.5D-11,  1.5D-10, -4.9D-23, r^2= 1.2D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.173551   3 C  px               21     -0.173551   4 C  px        
-   835      0.173551  81 C  px              849     -0.173551  82 C  px        
- 
- Vector  166  Occ=2.000000D+00  E=-4.596834D-01  Symmetry=b2u
-              MO Center= -1.0D-10, -1.2D-10,  1.7D-23, r^2= 1.2D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.173547   3 C  px               21     -0.173547   4 C  px        
-   835     -0.173547  81 C  px              849      0.173547  82 C  px        
- 
- Vector  167  Occ=2.000000D+00  E=-4.379703D-01  Symmetry=b3g
-              MO Center=  1.8D-15, -4.5D-11,  5.1D-14, r^2= 6.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    69      0.127617   9 C  pz               83     -0.127617  10 C  pz        
-   777      0.127617  75 C  pz              791     -0.127617  76 C  pz        
-   277     -0.123002  29 C  pz              291      0.123002  30 C  pz        
-   569     -0.123002  55 C  pz              583      0.123002  56 C  pz        
- 
- Vector  168  Occ=2.000000D+00  E=-4.331940D-01  Symmetry=b1g
-              MO Center=  8.4D-09,  2.1D-11,  4.8D-12, r^2= 1.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   364      0.272082  37 N  py              378      0.272082  38 N  py        
-   480     -0.272082  47 N  py              494     -0.272082  48 N  py        
-   368      0.201781  37 N  py              382      0.201781  38 N  py        
-   484     -0.201781  47 N  py              498     -0.201781  48 N  py        
- 
- Vector  169  Occ=2.000000D+00  E=-4.316220D-01  Symmetry=au
-              MO Center=  9.8D-11, -4.6D-11, -4.9D-12, r^2= 6.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   365      0.133921  37 N  pz              379     -0.133921  38 N  pz        
-   481     -0.133921  47 N  pz              495      0.133921  48 N  pz        
-    69      0.131479   9 C  pz               83     -0.131479  10 C  pz        
-   777     -0.131479  75 C  pz              791      0.131479  76 C  pz        
- 
- Vector  170  Occ=2.000000D+00  E=-4.306202D-01  Symmetry=b2u
-              MO Center= -8.5D-09, -2.2D-11, -1.8D-13, r^2= 1.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   364      0.273687  37 N  py              378      0.273687  38 N  py        
-   480      0.273687  47 N  py              494      0.273687  48 N  py        
-   368      0.199291  37 N  py              382      0.199291  38 N  py        
-   484      0.199291  47 N  py              498      0.199291  48 N  py        
- 
- Vector  171  Occ=2.000000D+00  E=-4.227072D-01  Symmetry=b1u
-              MO Center= -1.4D-10,  1.7D-11, -5.2D-13, r^2= 2.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   337     -0.160682  35 C  pz              351     -0.160682  36 C  pz        
-   509     -0.160682  49 C  pz              523     -0.160682  50 C  pz        
- 
- Vector  172  Occ=2.000000D+00  E=-3.972805D-01  Symmetry=ag
-              MO Center=  4.5D-08,  2.1D-11,  6.6D-14, r^2= 2.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   261      0.324053  28 N  px              595     -0.324053  57 N  px        
-   265      0.241421  28 N  px              599     -0.241421  57 N  px        
- 
- Vector  173  Occ=2.000000D+00  E=-3.946881D-01  Symmetry=b3u
-              MO Center= -4.6D-08, -4.2D-12, -1.9D-13, r^2= 2.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   261      0.321340  28 N  px              595      0.321340  57 N  px        
-   265      0.240636  28 N  px              599      0.240636  57 N  px        
- 
- Vector  174  Occ=2.000000D+00  E=-3.862466D-01  Symmetry=b2g
-              MO Center=  1.6D-10,  5.3D-11,  1.8D-13, r^2= 7.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   115      0.144740  14 C  pz              129      0.144740  15 C  pz        
-   231     -0.145128  24 C  pz              245     -0.145128  25 C  pz        
-   615      0.145128  60 C  pz              629      0.145128  61 C  pz        
-   731     -0.144740  70 C  pz              745     -0.144740  71 C  pz        
- 
- Vector  175  Occ=2.000000D+00  E=-3.842512D-01  Symmetry=b3g
-              MO Center= -1.9D-09,  2.3D-10, -1.6D-13, r^2= 6.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   305      0.133506  31 C  pz              319     -0.133506  32 C  pz        
-   541      0.133506  53 C  pz              555     -0.133506  54 C  pz        
-    41      0.129638   7 C  pz               55     -0.129638   8 C  pz        
-   805      0.129638  77 C  pz              819     -0.129638  78 C  pz        
-    69      0.122899   9 C  pz               83     -0.122899  10 C  pz        
- 
- Vector  176  Occ=2.000000D+00  E=-3.824710D-01  Symmetry=b1u
-              MO Center= -3.3D-10, -2.9D-10,  3.1D-13, r^2= 7.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   263      0.160922  28 N  pz              597      0.160922  57 N  pz        
- 
- Vector  177  Occ=2.000000D+00  E=-3.755541D-01  Symmetry=au
-              MO Center=  2.2D-09,  9.0D-11,  4.7D-14, r^2= 6.7D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    41      0.129470   7 C  pz               55     -0.129470   8 C  pz        
-   805     -0.129470  77 C  pz              819      0.129470  78 C  pz        
-   305      0.128772  31 C  pz              319     -0.128772  32 C  pz        
-   541     -0.128772  53 C  pz              555      0.128772  54 C  pz        
-   277      0.126747  29 C  pz              291     -0.126747  30 C  pz        
- 
- Vector  178  Occ=2.000000D+00  E=-3.730200D-01  Symmetry=b3u
-              MO Center= -7.8D-11,  6.3D-12, -1.2D-14, r^2= 9.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    95      0.349197  11 N  px              761      0.349197  74 N  px        
-    99      0.252146  11 N  px              765      0.252146  74 N  px        
-    98      0.151738  11 N  s               764     -0.151738  74 N  s         
- 
- Vector  179  Occ=2.000000D+00  E=-3.730183D-01  Symmetry=ag
-              MO Center= -8.6D-13, -3.6D-11,  1.8D-12, r^2= 9.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    95      0.349186  11 N  px              761     -0.349186  74 N  px        
-    99      0.252088  11 N  px              765     -0.252088  74 N  px        
-    98      0.151779  11 N  s               764      0.151779  74 N  s         
- 
- Vector  180  Occ=2.000000D+00  E=-3.696265D-01  Symmetry=b2g
-              MO Center= -6.6D-09,  2.5D-09,  1.4D-12, r^2= 7.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   175      0.189361  20 N  pz              189      0.189361  21 N  pz        
-   671     -0.189361  64 N  pz              685     -0.189361  65 N  pz        
-   143     -0.168973  16 C  pz              157     -0.168973  17 C  pz        
-   703      0.168973  68 C  pz              717      0.168973  69 C  pz        
-   203     -0.164077  22 C  pz              217     -0.164077  23 C  pz        
- 
- Vector  181  Occ=2.000000D+00  E=-3.690949D-01  Symmetry=b1u
-              MO Center=  6.5D-09,  5.9D-09, -2.0D-12, r^2= 7.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   175      0.191772  20 N  pz              189      0.191772  21 N  pz        
-   671      0.191772  64 N  pz              685      0.191772  65 N  pz        
-   143     -0.171847  16 C  pz              157     -0.171847  17 C  pz        
-   703     -0.171847  68 C  pz              717     -0.171847  69 C  pz        
-   203     -0.158241  22 C  pz              217     -0.158241  23 C  pz        
- 
- Vector  182  Occ=2.000000D+00  E=-3.681869D-01  Symmetry=b3g
-              MO Center= -9.0D-11, -6.0D-09,  5.6D-13, r^2= 7.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   175      0.195966  20 N  pz              189     -0.195966  21 N  pz        
-   671      0.195966  64 N  pz              685     -0.195966  65 N  pz        
-   143     -0.167745  16 C  pz              157      0.167745  17 C  pz        
-   703     -0.167745  68 C  pz              717      0.167745  69 C  pz        
-   203     -0.165497  22 C  pz              217      0.165497  23 C  pz        
- 
- Vector  183  Occ=2.000000D+00  E=-3.678650D-01  Symmetry=au
-              MO Center=  1.4D-10, -2.7D-09,  1.7D-12, r^2= 7.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   175      0.206170  20 N  pz              189     -0.206170  21 N  pz        
-   671     -0.206170  64 N  pz              685      0.206170  65 N  pz        
-   179      0.164042  20 N  pz              193     -0.164042  21 N  pz        
-   675     -0.164042  64 N  pz              689      0.164042  65 N  pz        
-   143     -0.155917  16 C  pz              157      0.155917  17 C  pz        
- 
- Vector  184  Occ=2.000000D+00  E=-3.477448D-01  Symmetry=b3u
-              MO Center=  3.9D-10, -1.2D-11,  1.3D-13, r^2= 1.6D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   364      0.214295  37 N  py              378     -0.214295  38 N  py        
-   480     -0.214295  47 N  py              494      0.214295  48 N  py        
-   368      0.170824  37 N  py              382     -0.170824  38 N  py        
-   484     -0.170824  47 N  py              498      0.170824  48 N  py        
-   336     -0.161322  35 C  py              350      0.161322  36 C  py        
- 
- Vector  185  Occ=2.000000D+00  E=-3.471159D-01  Symmetry=ag
-              MO Center=  3.0D-11,  7.3D-11,  2.1D-12, r^2= 1.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   364      0.211062  37 N  py              378     -0.211062  38 N  py        
-   480      0.211062  47 N  py              494     -0.211062  48 N  py        
-   368      0.169586  37 N  py              382     -0.169586  38 N  py        
-   484      0.169586  47 N  py              498     -0.169586  48 N  py        
-   336     -0.154210  35 C  py              350      0.154210  36 C  py        
- 
- Vector  186  Occ=2.000000D+00  E=-3.424160D-01  Symmetry=b2g
-              MO Center=  4.3D-08,  3.7D-12, -1.3D-12, r^2= 1.2D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    97     -0.247143  11 N  pz              763      0.247143  74 N  pz        
-     9      0.225711   3 C  pz               23      0.225711   4 C  pz        
-   837     -0.225711  81 C  pz              851     -0.225711  82 C  pz        
-   101     -0.186570  11 N  pz              767      0.186570  74 N  pz        
-    13      0.167462   3 C  pz               27      0.167462   4 C  pz        
- 
- Vector  187  Occ=2.000000D+00  E=-3.421649D-01  Symmetry=b1u
-              MO Center= -4.3D-08,  3.4D-11, -8.4D-13, r^2= 1.2D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    97      0.251991  11 N  pz              763      0.251991  74 N  pz        
-     9     -0.226726   3 C  pz               23     -0.226726   4 C  pz        
-   837     -0.226726  81 C  pz              851     -0.226726  82 C  pz        
-   101      0.190081  11 N  pz              767      0.190081  74 N  pz        
-    13     -0.168412   3 C  pz               27     -0.168412   4 C  pz        
- 
- Vector  188  Occ=2.000000D+00  E=-3.350941D-01  Symmetry=b2g
-              MO Center= -3.2D-09,  8.8D-10, -1.1D-10, r^2= 1.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   393      0.222362  39 C  pz              407      0.222362  40 C  pz        
-   453     -0.222362  45 C  pz              467     -0.222362  46 C  pz        
-   337     -0.178039  35 C  pz              351     -0.178039  36 C  pz        
-   509      0.178039  49 C  pz              523      0.178039  50 C  pz        
-   263      0.174856  28 N  pz              597     -0.174856  57 N  pz        
- 
- Vector  189  Occ=2.000000D+00  E=-3.240147D-01  Symmetry=b3g
-              MO Center= -4.1D-10, -3.0D-11, -1.3D-13, r^2= 2.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   423      0.275350  42 C  pz              437     -0.275350  43 C  pz        
-   427      0.209831  42 C  pz              441     -0.209831  43 C  pz        
- 
- Vector  190  Occ=2.000000D+00  E=-2.656534D-01  Symmetry=b1u
-              MO Center=  1.5D-08,  4.8D-11, -2.1D-12, r^2= 6.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   277      0.167500  29 C  pz              291      0.167500  30 C  pz        
-   569      0.167500  55 C  pz              583      0.167500  56 C  pz        
-   263     -0.160146  28 N  pz              597     -0.160146  57 N  pz        
-    69      0.155301   9 C  pz               83      0.155301  10 C  pz        
-   777      0.155301  75 C  pz              791      0.155301  76 C  pz        
- 
- Vector  191  Occ=2.000000D+00  E=-2.652584D-01  Symmetry=b2g
-              MO Center= -1.5D-08,  8.1D-11, -1.7D-13, r^2= 6.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   277      0.168432  29 C  pz              291      0.168432  30 C  pz        
-   569     -0.168432  55 C  pz              583     -0.168432  56 C  pz        
-    69      0.156044   9 C  pz               83      0.156044  10 C  pz        
-   777     -0.156044  75 C  pz              791     -0.156044  76 C  pz        
-   263     -0.150698  28 N  pz              597      0.150698  57 N  pz        
- 
- Vector  192  Occ=2.000000D+00  E=-2.621971D-01  Symmetry=au
-              MO Center=  7.8D-08, -5.1D-09, -3.0D-11, r^2= 7.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    41      0.147512   7 C  pz               55     -0.147512   8 C  pz        
-   805     -0.147512  77 C  pz              819      0.147512  78 C  pz        
-   115     -0.142034  14 C  pz              129      0.142034  15 C  pz        
-   731      0.142035  70 C  pz              745     -0.142035  71 C  pz        
-   305     -0.138030  31 C  pz              319      0.138030  32 C  pz        
- 
- Vector  193  Occ=2.000000D+00  E=-2.548651D-01  Symmetry=b3g
-              MO Center= -8.0D-08, -3.5D-11, -2.1D-14, r^2= 6.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    41      0.139672   7 C  pz               55     -0.139672   8 C  pz        
-   805      0.139672  77 C  pz              819     -0.139672  78 C  pz        
-   115     -0.137521  14 C  pz              129      0.137521  15 C  pz        
-   305     -0.137459  31 C  pz              319      0.137459  32 C  pz        
-   541     -0.137459  53 C  pz              555      0.137459  54 C  pz        
- 
- Vector  194  Occ=0.000000D+00  E=-5.478708D-02  Symmetry=b1u
-              MO Center=  1.9D-09, -6.8D-13,  1.8D-13, r^2= 4.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   263      0.185986  28 N  pz              597      0.185986  57 N  pz        
-   267      0.184563  28 N  pz              601      0.184563  57 N  pz        
-   365      0.151769  37 N  pz              379      0.151769  38 N  pz        
-   481      0.151769  47 N  pz              495      0.151769  48 N  pz        
- 
- Vector  195  Occ=0.000000D+00  E=-4.291094D-02  Symmetry=b2g
-              MO Center=  2.4D-11,  4.5D-09, -1.5D-13, r^2= 7.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   263      0.148903  28 N  pz              267      0.149642  28 N  pz        
-   597     -0.148903  57 N  pz              601     -0.149642  57 N  pz        
-    73      0.143779   9 C  pz               87      0.143779  10 C  pz        
-   781     -0.143779  75 C  pz              795     -0.143779  76 C  pz        
-    69      0.140674   9 C  pz               83      0.140674  10 C  pz        
- 
- Vector  196  Occ=0.000000D+00  E=-3.959685D-02  Symmetry=au
-              MO Center=  1.3D-09, -1.0D-10, -6.5D-12, r^2= 6.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   179      0.124033  20 N  pz              193     -0.124033  21 N  pz        
-   675     -0.124033  64 N  pz              689      0.124033  65 N  pz        
-   305      0.120669  31 C  pz              319     -0.120669  32 C  pz        
-   541     -0.120669  53 C  pz              555      0.120669  54 C  pz        
-   309      0.115667  31 C  pz              323     -0.115667  32 C  pz        
- 
- Vector  197  Occ=0.000000D+00  E=-3.056882D-02  Symmetry=b3g
-              MO Center= -4.7D-10,  7.8D-11, -6.2D-12, r^2= 7.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   305      0.137361  31 C  pz              309      0.136934  31 C  pz        
-   319     -0.137361  32 C  pz              323     -0.136934  32 C  pz        
-   541      0.137361  53 C  pz              545      0.136934  53 C  pz        
-   555     -0.137361  54 C  pz              559     -0.136934  54 C  pz        
-   179      0.130547  20 N  pz              193     -0.130547  21 N  pz        
- 
- Vector  198  Occ=0.000000D+00  E=-2.727960D-02  Symmetry=b1u
-              MO Center=  1.7D-09, -8.2D-11, -6.0D-13, r^2= 4.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   427     -0.152969  42 C  pz              441     -0.152969  43 C  pz        
- 
- Vector  199  Occ=0.000000D+00  E= 2.132407D-02  Symmetry=b2g
-              MO Center= -4.8D-10, -4.1D-11, -1.5D-13, r^2= 1.6D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   369      0.265890  37 N  pz              383      0.265890  38 N  pz        
-   485     -0.265890  47 N  pz              499     -0.265890  48 N  pz        
-   365      0.249501  37 N  pz              379      0.249501  38 N  pz        
-   481     -0.249501  47 N  pz              495     -0.249501  48 N  pz        
- 
- Vector  200  Occ=0.000000D+00  E= 3.760369D-02  Symmetry=au
-              MO Center=  2.2D-10, -5.6D-10,  1.1D-13, r^2= 5.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   397      0.197454  39 C  pz              411     -0.197454  40 C  pz        
-   457     -0.197454  45 C  pz              471      0.197454  46 C  pz        
-   393      0.173635  39 C  pz              407     -0.173635  40 C  pz        
-   453     -0.173635  45 C  pz              467      0.173635  46 C  pz        
-   341     -0.162901  35 C  pz              355      0.162901  36 C  pz        
- 
- Vector  201  Occ=0.000000D+00  E= 5.764030D-02  Symmetry=b3g
-              MO Center=  2.5D-08,  8.4D-09,  5.2D-11, r^2= 7.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   207     -0.163764  22 C  pz              221      0.163764  23 C  pz        
-   647     -0.163764  62 C  pz              661      0.163764  63 C  pz        
-   147      0.154433  16 C  pz              161     -0.154433  17 C  pz        
-   707      0.154433  68 C  pz              721     -0.154433  69 C  pz        
-    13      0.151856   3 C  pz               27     -0.151856   4 C  pz        
- 
- Vector  202  Occ=0.000000D+00  E= 8.949908D-02  Symmetry=au
-              MO Center= -2.8D-08,  5.6D-09,  1.7D-10, r^2= 4.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   397      0.247829  39 C  pz              411     -0.247829  40 C  pz        
-   457     -0.247829  45 C  pz              471      0.247829  46 C  pz        
-   393      0.207747  39 C  pz              407     -0.207747  40 C  pz        
-   453     -0.207747  45 C  pz              467      0.207747  46 C  pz        
-   309      0.173437  31 C  pz              323     -0.173437  32 C  pz        
- 
- Vector  203  Occ=0.000000D+00  E= 9.320184D-02  Symmetry=b1u
-              MO Center=  2.0D-10, -5.0D-10,  3.6D-13, r^2= 6.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   427      0.451400  42 C  pz              441      0.451400  43 C  pz        
-   423      0.296351  42 C  pz              437      0.296351  43 C  pz        
-   397     -0.272185  39 C  pz              411     -0.272185  40 C  pz        
-   457     -0.272185  45 C  pz              471     -0.272185  46 C  pz        
-   393     -0.191294  39 C  pz              407     -0.191294  40 C  pz        
- 
- Vector  204  Occ=0.000000D+00  E= 1.255122D-01  Symmetry=b1u
-              MO Center=  4.3D-08, -5.1D-11, -8.9D-13, r^2= 6.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   235      0.204408  24 C  pz              249      0.204408  25 C  pz        
-   619      0.204408  60 C  pz              633      0.204408  61 C  pz        
-   119      0.202617  14 C  pz              133      0.202617  15 C  pz        
-   735      0.202617  70 C  pz              749      0.202617  71 C  pz        
-   179     -0.194119  20 N  pz              193     -0.194119  21 N  pz        
- 
- Vector  205  Occ=0.000000D+00  E= 1.257045D-01  Symmetry=b2g
-              MO Center= -4.3D-08,  5.3D-10, -1.4D-12, r^2= 6.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   119      0.204460  14 C  pz              133      0.204460  15 C  pz        
-   235      0.205305  24 C  pz              249      0.205305  25 C  pz        
-   619     -0.205305  60 C  pz              633     -0.205305  61 C  pz        
-   735     -0.204460  70 C  pz              749     -0.204460  71 C  pz        
-   179     -0.195343  20 N  pz              193     -0.195343  21 N  pz        
- 
- Vector  206  Occ=0.000000D+00  E= 1.533426D-01  Symmetry=b1u
-              MO Center=  3.1D-10, -8.3D-09, -1.7D-14, r^2= 7.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   207     -0.293031  22 C  pz              221     -0.293031  23 C  pz        
-   647     -0.293031  62 C  pz              661     -0.293031  63 C  pz        
-   147      0.290922  16 C  pz              161      0.290922  17 C  pz        
-   707      0.290922  68 C  pz              721      0.290922  69 C  pz        
-   143      0.170878  16 C  pz              157      0.170878  17 C  pz        
- 
- Vector  207  Occ=0.000000D+00  E= 1.534680D-01  Symmetry=b3g
-              MO Center=  5.9D-10,  4.8D-10,  8.7D-12, r^2= 9.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.321205   3 C  pz               27     -0.321205   4 C  pz        
-   841      0.321205  81 C  pz              855     -0.321205  82 C  pz        
-     9      0.192962   3 C  pz               23     -0.192962   4 C  pz        
-   837      0.192962  81 C  pz              851     -0.192962  82 C  pz        
-   119      0.177319  14 C  pz              133     -0.177319  15 C  pz        
- 
- Vector  208  Occ=0.000000D+00  E= 1.535250D-01  Symmetry=b2g
-              MO Center= -2.7D-10, -5.9D-09, -2.0D-13, r^2= 7.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   207     -0.294221  22 C  pz              221     -0.294221  23 C  pz        
-   647      0.294221  62 C  pz              661      0.294221  63 C  pz        
-   147      0.290395  16 C  pz              161      0.290395  17 C  pz        
-   707     -0.290395  68 C  pz              721     -0.290395  69 C  pz        
-   203     -0.171838  22 C  pz              217     -0.171838  23 C  pz        
- 
- Vector  209  Occ=0.000000D+00  E= 1.583838D-01  Symmetry=au
-              MO Center= -3.6D-09,  5.3D-11,  1.1D-12, r^2= 1.1D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.358436   3 C  pz               27     -0.358436   4 C  pz        
-   841     -0.358436  81 C  pz              855      0.358436  82 C  pz        
-     9      0.214072   3 C  pz               23     -0.214072   4 C  pz        
-   837     -0.214072  81 C  pz              851      0.214072  82 C  pz        
-   147     -0.202087  16 C  pz              161      0.202087  17 C  pz        
- 
- Vector  210  Occ=0.000000D+00  E= 1.696003D-01  Symmetry=b3g
-              MO Center=  5.4D-09,  1.1D-10,  1.7D-12, r^2= 5.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   207      0.251090  22 C  pz              221     -0.251090  23 C  pz        
-   647      0.251090  62 C  pz              661     -0.251090  63 C  pz        
-   147     -0.219414  16 C  pz              161      0.219414  17 C  pz        
-   707     -0.219414  68 C  pz              721      0.219414  69 C  pz        
-   341     -0.215763  35 C  pz              355      0.215763  36 C  pz        
- 
- Vector  211  Occ=0.000000D+00  E= 1.773837D-01  Symmetry=ag
-              MO Center= -4.6D-12, -1.7D-11, -6.5D-14, r^2= 8.7D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   168      0.483791  18 H  s               170      0.483791  19 H  s         
-   696      0.483791  66 H  s               698      0.483791  67 H  s         
-    34      0.352980   5 H  s                36      0.352980   6 H  s         
-   830      0.352980  79 H  s               832      0.352980  80 H  s         
-   176     -0.334626  20 N  s               190     -0.334626  21 N  s         
- 
- Vector  212  Occ=0.000000D+00  E= 1.774486D-01  Symmetry=b3u
-              MO Center= -5.2D-12, -6.8D-12, -7.2D-13, r^2= 8.7D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   168      0.480146  18 H  s               170      0.480146  19 H  s         
-   696     -0.480146  66 H  s               698     -0.480146  67 H  s         
-    34      0.355967   5 H  s                36      0.355967   6 H  s         
-   830     -0.355967  79 H  s               832     -0.355967  80 H  s         
-   176     -0.332841  20 N  s               190     -0.332841  21 N  s         
- 
- Vector  213  Occ=0.000000D+00  E= 1.913989D-01  Symmetry=au
-              MO Center= -2.0D-09,  4.2D-10,  3.3D-12, r^2= 5.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   235      0.328827  24 C  pz              249     -0.328827  25 C  pz        
-   619     -0.328827  60 C  pz              633      0.328827  61 C  pz        
-   207     -0.289111  22 C  pz              221      0.289111  23 C  pz        
-   647      0.289111  62 C  pz              661     -0.289111  63 C  pz        
-   281     -0.261786  29 C  pz              295      0.261786  30 C  pz        
- 
- Vector  214  Occ=0.000000D+00  E= 1.956010D-01  Symmetry=ag
-              MO Center= -8.6D-12,  1.1D-12, -6.4D-13, r^2= 6.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.461393   5 H  s                36      0.461393   6 H  s         
-   830      0.461393  79 H  s               832      0.461393  80 H  s         
-   418     -0.440594  41 H  s               448     -0.440594  44 H  s         
-   168     -0.414688  18 H  s               170     -0.414688  19 H  s         
-   696     -0.414688  66 H  s               698     -0.414688  67 H  s         
- 
- Vector  215  Occ=0.000000D+00  E= 1.982282D-01  Symmetry=b3u
-              MO Center=  1.3D-11,  2.9D-12,  7.6D-15, r^2= 9.6D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.583509   5 H  s                36      0.583509   6 H  s         
-   830     -0.583509  79 H  s               832     -0.583509  80 H  s         
-   168     -0.470439  18 H  s               170     -0.470439  19 H  s         
-   696      0.470439  66 H  s               698      0.470439  67 H  s         
-    70     -0.443986   9 C  s                84     -0.443986  10 C  s         
- 
- Vector  216  Occ=0.000000D+00  E= 1.994778D-01  Symmetry=b2u
-              MO Center= -3.6D-08,  1.5D-09,  4.9D-13, r^2= 8.6D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.508194   5 H  s                36     -0.508194   6 H  s         
-   830      0.508194  79 H  s               832     -0.508194  80 H  s         
-   330      0.485126  33 H  s               332     -0.485126  34 H  s         
-   534      0.485126  51 H  s               536     -0.485126  52 H  s         
-   108      0.448374  12 H  s               110     -0.448374  13 H  s         
- 
- Vector  217  Occ=0.000000D+00  E= 1.996173D-01  Symmetry=b1g
-              MO Center=  3.6D-08,  1.5D-12,  1.4D-11, r^2= 8.7D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.512440   5 H  s                36     -0.512440   6 H  s         
-   830     -0.512440  79 H  s               832      0.512440  80 H  s         
-   330      0.480389  33 H  s               332     -0.480389  34 H  s         
-   534     -0.480389  51 H  s               536      0.480389  52 H  s         
-   108      0.451756  12 H  s               110     -0.451756  13 H  s         
- 
- Vector  218  Occ=0.000000D+00  E= 2.058823D-01  Symmetry=ag
-              MO Center=  2.9D-08, -2.9D-09, -8.7D-13, r^2= 6.7D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   418      0.666072  41 H  s               448      0.666072  44 H  s         
-    34      0.467481   5 H  s                36      0.467481   6 H  s         
-   830      0.467481  79 H  s               832      0.467481  80 H  s         
-   424     -0.425837  42 C  s               438     -0.425837  43 C  s         
-   330     -0.419811  33 H  s               332     -0.419811  34 H  s         
- 
- Vector  219  Occ=0.000000D+00  E= 2.107255D-01  Symmetry=b3g
-              MO Center=  4.3D-09,  4.6D-10,  1.2D-12, r^2= 6.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   281      0.236771  29 C  pz              295     -0.236771  30 C  pz        
-   573      0.236771  55 C  pz              587     -0.236771  56 C  pz        
-   235     -0.213519  24 C  pz              249      0.213519  25 C  pz        
-   619     -0.213519  60 C  pz              633      0.213519  61 C  pz        
-   309     -0.210460  31 C  pz              323      0.210460  32 C  pz        
- 
- Vector  220  Occ=0.000000D+00  E= 2.116230D-01  Symmetry=b3u
-              MO Center= -7.8D-08, -5.3D-09,  1.2D-12, r^2= 6.6D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   330      0.735938  33 H  s               332      0.735938  34 H  s         
-   534     -0.735938  51 H  s               536     -0.735938  52 H  s         
-   279     -0.400114  29 C  px              293     -0.400114  30 C  px        
-   571     -0.400114  55 C  px              585     -0.400114  56 C  px        
-   256      0.392981  26 H  s               258      0.392981  27 H  s         
- 
- Vector  221  Occ=0.000000D+00  E= 2.185205D-01  Symmetry=au
-              MO Center= -2.1D-09,  6.5D-11, -4.6D-13, r^2= 1.1D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    73      0.335149   9 C  pz               87     -0.335149  10 C  pz        
-   781     -0.335149  75 C  pz              795      0.335149  76 C  pz        
-   119     -0.310260  14 C  pz              133      0.310260  15 C  pz        
-   735      0.310260  70 C  pz              749     -0.310260  71 C  pz        
-    45     -0.299580   7 C  pz               59      0.299580   8 C  pz        
- 
- Vector  222  Occ=0.000000D+00  E= 2.186306D-01  Symmetry=ag
-              MO Center=  4.9D-08,  5.8D-09,  3.0D-12, r^2= 3.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   418      0.869877  41 H  s               448      0.869877  44 H  s         
-   330      0.524095  33 H  s               332      0.524095  34 H  s         
-   534      0.524095  51 H  s               536      0.524095  52 H  s         
-   424     -0.494817  42 C  s               438     -0.494817  43 C  s         
-   426      0.479417  42 C  py              440     -0.479417  43 C  py        
- 
- Vector  223  Occ=0.000000D+00  E= 2.225472D-01  Symmetry=b3g
-              MO Center=  7.6D-10,  4.8D-11, -5.0D-13, r^2= 7.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    73      0.270094   9 C  pz               87     -0.270094  10 C  pz        
-   781      0.270094  75 C  pz              795     -0.270094  76 C  pz        
-   119     -0.257711  14 C  pz              133      0.257711  15 C  pz        
-   735     -0.257711  70 C  pz              749      0.257711  71 C  pz        
-    45     -0.234046   7 C  pz               59      0.234046   8 C  pz        
- 
- Vector  224  Occ=0.000000D+00  E= 2.261985D-01  Symmetry=b2u
-              MO Center=  5.3D-12, -7.4D-09, -4.9D-12, r^2= 7.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   418      0.942351  41 H  s               448     -0.942351  44 H  s         
-   426      0.915381  42 C  py              440      0.915381  43 C  py        
-   395     -0.588667  39 C  px              409      0.588667  40 C  px        
-   455      0.588667  45 C  px              469     -0.588667  46 C  px        
-    34     -0.579725   5 H  s                36      0.579725   6 H  s         
- 
- Vector  225  Occ=0.000000D+00  E= 2.278468D-01  Symmetry=b1g
-              MO Center=  4.5D-08,  1.4D-08, -3.6D-12, r^2= 1.0D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.698633   5 H  s                36     -0.698633   6 H  s         
-   830     -0.698633  79 H  s               832      0.698633  80 H  s         
-   330     -0.569861  33 H  s               332      0.569861  34 H  s         
-   534      0.569861  51 H  s               536     -0.569861  52 H  s         
-   256     -0.470315  26 H  s               258      0.470315  27 H  s         
- 
- Vector  226  Occ=0.000000D+00  E= 2.314015D-01  Symmetry=b2u
-              MO Center= -5.2D-08,  1.3D-08,  3.3D-12, r^2= 5.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   418      1.341511  41 H  s               448     -1.341511  44 H  s         
-   426      1.267518  42 C  py              440      1.267518  43 C  py        
-   395     -0.751543  39 C  px              409      0.751543  40 C  px        
-   455      0.751543  45 C  px              469     -0.751543  46 C  px        
-   394     -0.610029  39 C  s               408      0.610029  40 C  s         
- 
- Vector  227  Occ=0.000000D+00  E= 2.339733D-01  Symmetry=b1u
-              MO Center=  1.4D-08, -6.1D-10,  7.9D-12, r^2= 1.0D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.359549   7 C  pz               59      0.359549   8 C  pz        
-   809      0.359549  77 C  pz              823      0.359549  78 C  pz        
-    73     -0.335891   9 C  pz               87     -0.335891  10 C  pz        
-   781     -0.335891  75 C  pz              795     -0.335891  76 C  pz        
-   101     -0.311345  11 N  pz              767     -0.311345  74 N  pz        
- 
- Vector  228  Occ=0.000000D+00  E= 2.339936D-01  Symmetry=b2g
-              MO Center= -1.4D-08, -1.9D-10,  1.5D-13, r^2= 1.0D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.362054   7 C  pz               59      0.362054   8 C  pz        
-   809     -0.362054  77 C  pz              823     -0.362054  78 C  pz        
-    73     -0.338678   9 C  pz               87     -0.338678  10 C  pz        
-   781      0.338678  75 C  pz              795      0.338678  76 C  pz        
-   101     -0.313584  11 N  pz              767      0.313584  74 N  pz        
- 
- Vector  229  Occ=0.000000D+00  E= 2.351109D-01  Symmetry=b3u
-              MO Center= -1.7D-09, -7.3D-09, -5.9D-14, r^2= 1.2D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   108      0.703926  12 H  s               110      0.703926  13 H  s         
-   756     -0.703926  72 H  s               758     -0.703926  73 H  s         
-     2     -0.609526   1 H  s                 4     -0.609526   2 H  s         
-   862      0.609526  83 H  s               864      0.609526  84 H  s         
-   144     -0.538173  16 C  s               158     -0.538173  17 C  s         
- 
- Vector  230  Occ=0.000000D+00  E= 2.354997D-01  Symmetry=ag
-              MO Center= -4.3D-10, -7.3D-09, -5.0D-12, r^2= 1.2D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   108      0.707482  12 H  s               110      0.707482  13 H  s         
-   756      0.707482  72 H  s               758      0.707482  73 H  s         
-     2     -0.601884   1 H  s                 4     -0.601884   2 H  s         
-   862     -0.601884  83 H  s               864     -0.601884  84 H  s         
-   144     -0.549614  16 C  s               158     -0.549614  17 C  s         
- 
- Vector  231  Occ=0.000000D+00  E= 2.367511D-01  Symmetry=b1u
-              MO Center=  7.9D-09, -2.1D-10,  5.3D-13, r^2= 4.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   309     -0.352060  31 C  pz              323     -0.352060  32 C  pz        
-   545     -0.352060  53 C  pz              559     -0.352060  54 C  pz        
-   281      0.337410  29 C  pz              295      0.337410  30 C  pz        
-   573      0.337410  55 C  pz              587      0.337410  56 C  pz        
-   267      0.298052  28 N  pz              601      0.298052  57 N  pz        
- 
- Vector  232  Occ=0.000000D+00  E= 2.368509D-01  Symmetry=b1g
-              MO Center=  6.5D-09,  2.1D-10, -1.3D-12, r^2= 8.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   108      0.682731  12 H  s               110     -0.682731  13 H  s         
-   756     -0.682731  72 H  s               758      0.682731  73 H  s         
-   144     -0.579694  16 C  s               158      0.579694  17 C  s         
-   704      0.579694  68 C  s               718     -0.579694  69 C  s         
-   330     -0.553552  33 H  s               332      0.553552  34 H  s         
- 
- Vector  233  Occ=0.000000D+00  E= 2.371766D-01  Symmetry=b2g
-              MO Center= -7.7D-09,  8.2D-12,  2.0D-12, r^2= 3.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   309     -0.355483  31 C  pz              323     -0.355483  32 C  pz        
-   545      0.355483  53 C  pz              559      0.355483  54 C  pz        
-   281      0.338802  29 C  pz              295      0.338802  30 C  pz        
-   573     -0.338802  55 C  pz              587     -0.338802  56 C  pz        
-   267      0.300476  28 N  pz              601     -0.300476  57 N  pz        
- 
- Vector  234  Occ=0.000000D+00  E= 2.373714D-01  Symmetry=b2u
-              MO Center=  9.6D-10, -7.1D-10, -2.2D-12, r^2= 7.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   108      0.658998  12 H  s               110     -0.658998  13 H  s         
-   756      0.658998  72 H  s               758     -0.658998  73 H  s         
-   144     -0.553645  16 C  s               158      0.553645  17 C  s         
-   704     -0.553645  68 C  s               718      0.553645  69 C  s         
-   330     -0.546630  33 H  s               332      0.546630  34 H  s         
- 
- Vector  235  Occ=0.000000D+00  E= 2.541271D-01  Symmetry=b3u
-              MO Center= -7.4D-11, -1.0D-09, -6.2D-13, r^2= 9.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   256      0.789962  26 H  s               258      0.789962  27 H  s         
-   608     -0.789962  58 H  s               610     -0.789962  59 H  s         
-   204     -0.587606  22 C  s               218     -0.587606  23 C  s         
-   644      0.587606  62 C  s               658      0.587606  63 C  s         
-     2      0.483505   1 H  s                 4      0.483505   2 H  s         
- 
- Vector  236  Occ=0.000000D+00  E= 2.545181D-01  Symmetry=ag
-              MO Center= -1.7D-10, -1.4D-09, -2.2D-12, r^2= 9.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   256      0.777068  26 H  s               258      0.777068  27 H  s         
-   608      0.777068  58 H  s               610      0.777068  59 H  s         
-   204     -0.600610  22 C  s               218     -0.600610  23 C  s         
-   644     -0.600610  62 C  s               658     -0.600610  63 C  s         
-     2      0.487523   1 H  s                 4      0.487523   2 H  s         
- 
- Vector  237  Occ=0.000000D+00  E= 2.605774D-01  Symmetry=au
-              MO Center= -5.4D-10, -1.1D-10,  3.1D-13, r^2= 1.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   341      0.410296  35 C  pz              355     -0.410296  36 C  pz        
-   513     -0.410296  49 C  pz              527      0.410296  50 C  pz        
-   369     -0.264058  37 N  pz              383      0.264058  38 N  pz        
-   485      0.264058  47 N  pz              499     -0.264058  48 N  pz        
-   309     -0.255936  31 C  pz              323      0.255936  32 C  pz        
- 
- Vector  238  Occ=0.000000D+00  E= 2.607777D-01  Symmetry=b2u
-              MO Center= -1.3D-09, -1.1D-10, -1.5D-12, r^2= 1.1D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   256      0.750920  26 H  s               258     -0.750920  27 H  s         
-   608      0.750920  58 H  s               610     -0.750920  59 H  s         
-     2      0.730891   1 H  s                 4     -0.730891   2 H  s         
-   862      0.730891  83 H  s               864     -0.730891  84 H  s         
-    11      0.540649   3 C  px               25     -0.540649   4 C  px        
- 
- Vector  239  Occ=0.000000D+00  E= 2.610531D-01  Symmetry=b1g
-              MO Center=  4.2D-10,  1.6D-10,  7.1D-13, r^2= 1.1D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     2      0.745432   1 H  s                 4     -0.745432   2 H  s         
-   256      0.747545  26 H  s               258     -0.747545  27 H  s         
-   608     -0.747545  58 H  s               610      0.747545  59 H  s         
-   862     -0.745432  83 H  s               864      0.745432  84 H  s         
-    11      0.547273   3 C  px               25     -0.547273   4 C  px        
- 
- Vector  240  Occ=0.000000D+00  E= 2.670503D-01  Symmetry=b3u
-              MO Center=  1.8D-10, -5.9D-10, -1.4D-12, r^2= 1.0D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   108      0.811952  12 H  s               110      0.811952  13 H  s         
-   756     -0.811952  72 H  s               758     -0.811952  73 H  s         
-   256     -0.556966  26 H  s               258     -0.556966  27 H  s         
-   608      0.556966  58 H  s               610      0.556966  59 H  s         
-    10     -0.530964   3 C  s                24     -0.530964   4 C  s         
- 
- Vector  241  Occ=0.000000D+00  E= 2.673180D-01  Symmetry=ag
-              MO Center= -8.0D-11, -3.4D-11,  3.0D-13, r^2= 1.1D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   108      0.802030  12 H  s               110      0.802030  13 H  s         
-   756      0.802030  72 H  s               758      0.802030  73 H  s         
-   256     -0.623547  26 H  s               258     -0.623547  27 H  s         
-   608     -0.623547  58 H  s               610     -0.623547  59 H  s         
-    10     -0.514970   3 C  s                24     -0.514970   4 C  s         
- 
- Vector  242  Occ=0.000000D+00  E= 2.686291D-01  Symmetry=b3u
-              MO Center= -5.7D-09, -5.1D-10,  7.1D-14, r^2= 2.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   366      0.869544  37 N  s               380      0.869544  38 N  s         
-   482     -0.869544  47 N  s               496     -0.869544  48 N  s         
-   232     -0.622729  24 C  s               246     -0.622729  25 C  s         
-   616      0.622729  60 C  s               630      0.622729  61 C  s         
-   339     -0.494436  35 C  px              353     -0.494436  36 C  px        
- 
- Vector  243  Occ=0.000000D+00  E= 2.728215D-01  Symmetry=b2u
-              MO Center= -1.4D-10, -2.1D-10,  2.7D-12, r^2= 1.3D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     2      0.811853   1 H  s                 4     -0.811853   2 H  s         
-   862      0.811853  83 H  s               864     -0.811853  84 H  s         
-    12      0.534233   3 C  py               26      0.534233   4 C  py        
-   840      0.534233  81 C  py              854      0.534233  82 C  py        
-   108      0.529531  12 H  s               110     -0.529531  13 H  s         
- 
- Vector  244  Occ=0.000000D+00  E= 2.729738D-01  Symmetry=b1g
-              MO Center=  3.0D-10,  1.3D-09, -1.3D-12, r^2= 1.3D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     2      0.797985   1 H  s                 4     -0.797985   2 H  s         
-   862     -0.797985  83 H  s               864      0.797985  84 H  s         
-   108      0.541341  12 H  s               110     -0.541341  13 H  s         
-   756     -0.541341  72 H  s               758      0.541341  73 H  s         
-    12      0.532630   3 C  py               26      0.532630   4 C  py        
- 
- Vector  245  Occ=0.000000D+00  E= 2.833324D-01  Symmetry=ag
-              MO Center=  6.4D-09,  1.2D-11,  1.1D-12, r^2= 2.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   366      1.012511  37 N  s               380      1.012511  38 N  s         
-   482      1.012511  47 N  s               496      1.012511  48 N  s         
-   232     -0.772515  24 C  s               246     -0.772515  25 C  s         
-   616     -0.772515  60 C  s               630     -0.772515  61 C  s         
-   418     -0.757072  41 H  s               448     -0.757072  44 H  s         
- 
- Vector  246  Occ=0.000000D+00  E= 2.957321D-01  Symmetry=b1g
-              MO Center=  3.4D-11,  5.3D-10, -9.9D-12, r^2= 4.6D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   232      0.819415  24 C  s               246     -0.819415  25 C  s         
-   616     -0.819415  60 C  s               630      0.819415  61 C  s         
-   394      0.754552  39 C  s               408     -0.754552  40 C  s         
-   454     -0.754552  45 C  s               468      0.754552  46 C  s         
-   116      0.745752  14 C  s               130     -0.745752  15 C  s         
- 
- Vector  247  Occ=0.000000D+00  E= 2.966309D-01  Symmetry=b2u
-              MO Center= -9.7D-11, -1.3D-10,  3.9D-12, r^2= 5.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   116      0.837171  14 C  s               130     -0.837171  15 C  s         
-   732      0.837171  70 C  s               746     -0.837171  71 C  s         
-   232      0.770964  24 C  s               246     -0.770964  25 C  s         
-   616      0.770964  60 C  s               630     -0.770964  61 C  s         
-   306     -0.645707  31 C  s               320      0.645707  32 C  s         
- 
- Vector  248  Occ=0.000000D+00  E= 3.028583D-01  Symmetry=b3g
-              MO Center= -2.9D-11,  6.0D-13,  2.3D-13, r^2= 7.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   397      0.470226  39 C  pz              411     -0.470226  40 C  pz        
-   457      0.470226  45 C  pz              471     -0.470226  46 C  pz        
-   427     -0.464633  42 C  pz              441      0.464633  43 C  pz        
-   393      0.301101  39 C  pz              407     -0.301101  40 C  pz        
-   453      0.301101  45 C  pz              467     -0.301101  46 C  pz        
- 
- Vector  249  Occ=0.000000D+00  E= 3.049783D-01  Symmetry=b3u
-              MO Center=  1.1D-10, -1.0D-10,  1.4D-12, r^2= 8.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      1.092475   7 C  s                56      1.092475   8 C  s         
-   806     -1.092475  77 C  s               820     -1.092475  78 C  s         
-   116     -0.964880  14 C  s               130     -0.964880  15 C  s         
-   732      0.964880  70 C  s               746      0.964880  71 C  s         
-   145     -0.569395  16 C  px              159     -0.569395  17 C  px        
- 
- Vector  250  Occ=0.000000D+00  E= 3.057127D-01  Symmetry=ag
-              MO Center=  8.8D-10, -2.2D-09,  9.7D-13, r^2= 9.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      1.127863   7 C  s                56      1.127863   8 C  s         
-   806      1.127863  77 C  s               820      1.127863  78 C  s         
-   116     -1.030656  14 C  s               130     -1.030656  15 C  s         
-   732     -1.030656  70 C  s               746     -1.030656  71 C  s         
-    72     -0.570070   9 C  py               86      0.570070  10 C  py        
- 
- Vector  251  Occ=0.000000D+00  E= 3.088897D-01  Symmetry=b1g
-              MO Center=  2.7D-09, -8.0D-10,  2.7D-11, r^2= 6.7D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   116      0.917585  14 C  s               130     -0.917585  15 C  s         
-   732     -0.917585  70 C  s               746      0.917585  71 C  s         
-   394     -0.807123  39 C  s               408      0.807123  40 C  s         
-   454      0.807123  45 C  s               468     -0.807123  46 C  s         
-   425     -0.635634  42 C  px              439      0.635634  43 C  px        
- 
- Vector  252  Occ=0.000000D+00  E= 3.117553D-01  Symmetry=b2u
-              MO Center=  3.6D-09,  6.1D-09,  3.3D-13, r^2= 7.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   232      0.850328  24 C  s               246     -0.850328  25 C  s         
-   616      0.850328  60 C  s               630     -0.850328  61 C  s         
-   116     -0.751352  14 C  s               130      0.751352  15 C  s         
-   732     -0.751352  70 C  s               746      0.751352  71 C  s         
-   205     -0.656958  22 C  px              219      0.656958  23 C  px        
- 
- Vector  253  Occ=0.000000D+00  E= 3.131139D-01  Symmetry=b3u
-              MO Center=  1.7D-08, -1.3D-08,  3.5D-12, r^2= 6.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   306      0.758720  31 C  s               320      0.758720  32 C  s         
-   542     -0.758720  53 C  s               556     -0.758720  54 C  s         
-   232     -0.645739  24 C  s               246     -0.645739  25 C  s         
-   616      0.645739  60 C  s               630      0.645739  61 C  s         
-   176      0.538840  20 N  s               190      0.538840  21 N  s         
- 
- Vector  254  Occ=0.000000D+00  E= 3.149096D-01  Symmetry=ag
-              MO Center= -2.4D-08, -9.1D-11,  3.4D-12, r^2= 5.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   306      0.730391  31 C  s               320      0.730391  32 C  s         
-   542      0.730391  53 C  s               556      0.730391  54 C  s         
-   232     -0.557093  24 C  s               246     -0.557093  25 C  s         
-   616     -0.557093  60 C  s               630     -0.557093  61 C  s         
-   366     -0.505054  37 N  s               380     -0.505054  38 N  s         
- 
- Vector  255  Occ=0.000000D+00  E= 3.174969D-01  Symmetry=b1g
-              MO Center=  5.0D-08,  6.5D-09,  1.7D-11, r^2= 5.7D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   425      0.843484  42 C  px              439     -0.843484  43 C  px        
-   232     -0.718583  24 C  s               246      0.718583  25 C  s         
-   616      0.718583  60 C  s               630     -0.718583  61 C  s         
-   394      0.696534  39 C  s               408     -0.696534  40 C  s         
-   454     -0.696534  45 C  s               468      0.696534  46 C  s         
- 
- Vector  256  Occ=0.000000D+00  E= 3.226353D-01  Symmetry=b2u
-              MO Center= -5.4D-08, -4.1D-10,  5.0D-12, r^2= 6.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.590685   7 C  s                56     -0.590685   8 C  s         
-   806      0.590685  77 C  s               820     -0.590685  78 C  s         
-    71      0.560933   9 C  px               85     -0.560933  10 C  px        
-   779     -0.560933  75 C  px              793      0.560933  76 C  px        
-   278     -0.557944  29 C  s               292      0.557944  30 C  s         
- 
- Vector  257  Occ=0.000000D+00  E= 3.345501D-01  Symmetry=b1g
-              MO Center=  4.4D-10,  1.8D-09,  1.6D-11, r^2= 8.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   204      0.712812  22 C  s               218     -0.712812  23 C  s         
-   644     -0.712812  62 C  s               658      0.712812  63 C  s         
-    12      0.708365   3 C  py               26      0.708365   4 C  py        
-   840     -0.708365  81 C  py              854     -0.708365  82 C  py        
-    42      0.659489   7 C  s                56     -0.659489   8 C  s         
- 
- Vector  258  Occ=0.000000D+00  E= 3.350608D-01  Symmetry=b2u
-              MO Center= -1.9D-09, -1.7D-09, -1.7D-13, r^2= 8.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   204      0.717810  22 C  s               218     -0.717810  23 C  s         
-   644      0.717810  62 C  s               658     -0.717810  63 C  s         
-   176     -0.624102  20 N  s               190      0.624102  21 N  s         
-   672     -0.624102  64 N  s               686      0.624102  65 N  s         
-   338      0.592171  35 C  s               352     -0.592171  36 C  s         
- 
- Vector  259  Occ=0.000000D+00  E= 3.353920D-01  Symmetry=ag
-              MO Center=  2.2D-09,  6.1D-11,  4.7D-12, r^2= 4.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   424      0.800622  42 C  s               438      0.800622  43 C  s         
-   394     -0.581138  39 C  s               408     -0.581138  40 C  s         
-   454     -0.581138  45 C  s               468     -0.581138  46 C  s         
-   338     -0.547644  35 C  s               352     -0.547644  36 C  s         
-   510     -0.547644  49 C  s               524     -0.547644  50 C  s         
- 
- Vector  260  Occ=0.000000D+00  E= 3.400872D-01  Symmetry=b3u
-              MO Center=  2.1D-10, -3.1D-10,  3.9D-12, r^2= 7.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    70      0.645770   9 C  s                84      0.645770  10 C  s         
-   778     -0.645770  75 C  s               792     -0.645770  76 C  s         
-   116     -0.630310  14 C  s               130     -0.630310  15 C  s         
-   732      0.630310  70 C  s               746      0.630310  71 C  s         
-   232     -0.534747  24 C  s               246     -0.534747  25 C  s         
- 
- Vector  261  Occ=0.000000D+00  E= 3.465228D-01  Symmetry=ag
-              MO Center=  2.2D-09,  4.9D-11,  2.4D-14, r^2= 9.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    98      0.873063  11 N  s               764      0.873063  74 N  s         
-   116      0.672214  14 C  s               130      0.672214  15 C  s         
-   732      0.672214  70 C  s               746      0.672214  71 C  s         
-    70     -0.583637   9 C  s                84     -0.583637  10 C  s         
-   778     -0.583637  75 C  s               792     -0.583637  76 C  s         
- 
- Vector  262  Occ=0.000000D+00  E= 3.485197D-01  Symmetry=b1g
-              MO Center=  2.8D-11,  7.2D-10, -8.9D-12, r^2= 4.6D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   425      1.101289  42 C  px              439     -1.101289  43 C  px        
-   394      0.813532  39 C  s               408     -0.813532  40 C  s         
-   454     -0.813532  45 C  s               468      0.813532  46 C  s         
-   395      0.635461  39 C  px              409     -0.635461  40 C  px        
-   455      0.635461  45 C  px              469     -0.635461  46 C  px        
- 
- Vector  263  Occ=0.000000D+00  E= 3.501798D-01  Symmetry=b3u
-              MO Center=  3.2D-09,  5.5D-10,  2.3D-13, r^2= 6.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   264     -0.857001  28 N  s               598      0.857001  57 N  s         
-    98      0.813182  11 N  s               764     -0.813182  74 N  s         
-   307     -0.528234  31 C  px              321     -0.528234  32 C  px        
-   543     -0.528234  53 C  px              557     -0.528234  54 C  px        
-   330     -0.489672  33 H  s               332     -0.489672  34 H  s         
- 
- Vector  264  Occ=0.000000D+00  E= 3.612708D-01  Symmetry=b2u
-              MO Center= -2.4D-09, -2.8D-10,  9.6D-13, r^2= 4.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   338      1.015322  35 C  s               352     -1.015322  36 C  s         
-   510      1.015322  49 C  s               524     -1.015322  50 C  s         
-   232     -0.621675  24 C  s               246      0.621675  25 C  s         
-   616     -0.621675  60 C  s               630      0.621675  61 C  s         
-   396     -0.600851  39 C  py              410     -0.600851  40 C  py        
- 
- Vector  265  Occ=0.000000D+00  E= 3.652721D-01  Symmetry=b3u
-              MO Center=  2.8D-10,  1.3D-09, -3.1D-12, r^2= 9.6D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      1.017877   7 C  s                56      1.017877   8 C  s         
-   806     -1.017877  77 C  s               820     -1.017877  78 C  s         
-   232     -0.861771  24 C  s               246     -0.861771  25 C  s         
-   616      0.861771  60 C  s               630      0.861771  61 C  s         
-   116     -0.734979  14 C  s               130     -0.734979  15 C  s         
- 
- Vector  266  Occ=0.000000D+00  E= 3.666818D-01  Symmetry=ag
-              MO Center= -2.7D-09, -1.9D-10, -2.2D-12, r^2= 1.0D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      1.018440   7 C  s                56      1.018440   8 C  s         
-   806      1.018440  77 C  s               820      1.018440  78 C  s         
-   232     -0.890185  24 C  s               246     -0.890185  25 C  s         
-   616     -0.890185  60 C  s               630     -0.890185  61 C  s         
-   116     -0.727806  14 C  s               130     -0.727806  15 C  s         
- 
- Vector  267  Occ=0.000000D+00  E= 3.694370D-01  Symmetry=b2u
-              MO Center= -6.8D-08,  6.8D-10, -1.2D-13, r^2= 8.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   117      0.706386  14 C  px              131     -0.706386  15 C  px        
-   733     -0.706386  70 C  px              747      0.706386  71 C  px        
-   176     -0.650719  20 N  s               190      0.650719  21 N  s         
-   672     -0.650719  64 N  s               686      0.650719  65 N  s         
-    12      0.618178   3 C  py               26      0.618178   4 C  py        
- 
- Vector  268  Occ=0.000000D+00  E= 3.709512D-01  Symmetry=b1g
-              MO Center=  8.1D-08, -4.3D-10,  5.6D-14, r^2= 6.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   168      0.708616  18 H  s               170     -0.708616  19 H  s         
-   696     -0.708616  66 H  s               698      0.708616  67 H  s         
-   425      0.625623  42 C  px              439     -0.625623  43 C  px        
-   279     -0.492573  29 C  px              293      0.492573  30 C  px        
-   571     -0.492573  55 C  px              585      0.492573  56 C  px        
- 
- Vector  269  Occ=0.000000D+00  E= 3.810516D-01  Symmetry=b1g
-              MO Center= -1.3D-08, -6.6D-11,  6.8D-12, r^2= 7.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   232      1.032934  24 C  s               246     -1.032934  25 C  s         
-   616     -1.032934  60 C  s               630      1.032934  61 C  s         
-   204     -0.611411  22 C  s               218      0.611411  23 C  s         
-   308      0.612541  31 C  py              322      0.612541  32 C  py        
-   544     -0.612541  53 C  py              558     -0.612541  54 C  py        
- 
- Vector  270  Occ=0.000000D+00  E= 3.947127D-01  Symmetry=ag
-              MO Center= -6.4D-10,  1.6D-10,  5.5D-13, r^2= 5.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   264      1.787807  28 N  s               598      1.787807  57 N  s         
-   308     -1.134598  31 C  py              322      1.134598  32 C  py        
-   544     -1.134598  53 C  py              558      1.134598  54 C  py        
-    98     -0.934550  11 N  s               764     -0.934550  74 N  s         
-   306     -0.871433  31 C  s               320     -0.871433  32 C  s         
- 
- Vector  271  Occ=0.000000D+00  E= 3.957942D-01  Symmetry=b3u
-              MO Center=  2.3D-10,  1.7D-09,  1.2D-12, r^2= 5.7D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   394      1.058391  39 C  s               408      1.058391  40 C  s         
-   454     -1.058391  45 C  s               468     -1.058391  46 C  s         
-   425      0.919243  42 C  px              439      0.919243  43 C  px        
-    98     -0.891311  11 N  s               764      0.891311  74 N  s         
-   264      0.859149  28 N  s               598     -0.859149  57 N  s         
- 
- Vector  272  Occ=0.000000D+00  E= 3.971460D-01  Symmetry=b2u
-              MO Center=  3.3D-08, -1.9D-08, -1.1D-12, r^2= 6.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   116      1.008694  14 C  s               130     -1.008694  15 C  s         
-   732      1.008694  70 C  s               746     -1.008694  71 C  s         
-   338      0.896658  35 C  s               352     -0.896658  36 C  s         
-   510      0.896658  49 C  s               524     -0.896658  50 C  s         
-   144     -0.804154  16 C  s               158      0.804154  17 C  s         
- 
- Vector  273  Occ=0.000000D+00  E= 4.040316D-01  Symmetry=b3u
-              MO Center=  3.1D-10, -2.5D-10,  5.7D-12, r^2= 5.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   264      1.962582  28 N  s               598     -1.962582  57 N  s         
-   306     -1.023000  31 C  s               320     -1.023000  32 C  s         
-   542      1.023000  53 C  s               556      1.023000  54 C  s         
-   308     -0.990519  31 C  py              322      0.990519  32 C  py        
-   544      0.990519  53 C  py              558     -0.990519  54 C  py        
- 
- Vector  274  Occ=0.000000D+00  E= 4.042122D-01  Symmetry=ag
-              MO Center= -3.5D-10,  1.8D-08, -5.7D-13, r^2= 7.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   264      1.660742  28 N  s               598      1.660742  57 N  s         
-    98      1.076554  11 N  s               764      1.076554  74 N  s         
-    42     -1.018024   7 C  s                56     -1.018024   8 C  s         
-   806     -1.018024  77 C  s               820     -1.018024  78 C  s         
-   232     -1.006594  24 C  s               246     -1.006594  25 C  s         
- 
- Vector  275  Occ=0.000000D+00  E= 4.084010D-01  Symmetry=b1g
-              MO Center= -1.8D-08,  1.6D-08, -5.5D-12, r^2= 7.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   144     -1.079439  16 C  s               158      1.079439  17 C  s         
-   704      1.079439  68 C  s               718     -1.079439  69 C  s         
-   116      1.060608  14 C  s               130     -1.060608  15 C  s         
-   732     -1.060608  70 C  s               746      1.060608  71 C  s         
-   338      0.974603  35 C  s               352     -0.974603  36 C  s         
- 
- Vector  276  Occ=0.000000D+00  E= 4.107073D-01  Symmetry=b3u
-              MO Center=  2.6D-11, -1.6D-08,  8.8D-12, r^2= 3.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   425      1.336540  42 C  px              439      1.336540  43 C  px        
-   394      1.195527  39 C  s               408      1.195527  40 C  s         
-   454     -1.195527  45 C  s               468     -1.195527  46 C  s         
-   366     -0.960139  37 N  s               380     -0.960139  38 N  s         
-   482      0.960139  47 N  s               496      0.960139  48 N  s         
- 
- Vector  277  Occ=0.000000D+00  E= 4.188123D-01  Symmetry=ag
-              MO Center=  9.2D-10,  4.1D-10, -5.3D-13, r^2= 3.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   426      1.007065  42 C  py              440     -1.007065  43 C  py        
-   424      0.803851  42 C  s               438      0.803851  43 C  s         
-   395     -0.756081  39 C  px              409     -0.756081  40 C  px        
-   455      0.756081  45 C  px              469      0.756081  46 C  px        
-   418      0.724785  41 H  s               448      0.724785  44 H  s         
- 
- Vector  278  Occ=0.000000D+00  E= 4.190883D-01  Symmetry=b2u
-              MO Center= -2.2D-08, -5.6D-10,  6.0D-12, r^2= 5.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   339      1.229075  35 C  px              353     -1.229075  36 C  px        
-   366     -1.232561  37 N  s               380      1.232561  38 N  s         
-   482     -1.232561  47 N  s               496      1.232561  48 N  s         
-   511     -1.229075  49 C  px              525      1.229075  50 C  px        
-   204     -1.015390  22 C  s               218      1.015390  23 C  s         
- 
- Vector  279  Occ=0.000000D+00  E= 4.350276D-01  Symmetry=b3u
-              MO Center=  1.2D-10,  1.7D-09, -9.8D-12, r^2= 5.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   264      1.419554  28 N  s               598     -1.419554  57 N  s         
-   308     -1.354957  31 C  py              322      1.354957  32 C  py        
-   544      1.354957  53 C  py              558     -1.354957  54 C  py        
-   233     -1.153633  24 C  px              247     -1.153633  25 C  px        
-   617     -1.153633  60 C  px              631     -1.153633  61 C  px        
- 
- Vector  280  Occ=0.000000D+00  E= 4.378361D-01  Symmetry=b1g
-              MO Center= -6.0D-08,  7.5D-10,  2.4D-11, r^2= 3.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   366      1.953625  37 N  s               380     -1.953625  38 N  s         
-   482     -1.953625  47 N  s               496      1.953625  48 N  s         
-   339     -1.619869  35 C  px              353      1.619869  36 C  px        
-   511     -1.619869  49 C  px              525      1.619869  50 C  px        
-   278     -1.173278  29 C  s               292      1.173278  30 C  s         
- 
- Vector  281  Occ=0.000000D+00  E= 4.400514D-01  Symmetry=b2u
-              MO Center=  6.7D-08,  7.1D-10,  5.1D-12, r^2= 3.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   424      1.326759  42 C  s               438     -1.326759  43 C  s         
-   278      1.175898  29 C  s               292     -1.175898  30 C  s         
-   570      1.175898  55 C  s               584     -1.175898  56 C  s         
-   366     -1.136483  37 N  s               380      1.136483  38 N  s         
-   482     -1.136483  47 N  s               496      1.136483  48 N  s         
- 
- Vector  282  Occ=0.000000D+00  E= 4.482359D-01  Symmetry=ag
-              MO Center= -1.7D-10, -4.3D-10,  4.5D-13, r^2= 5.7D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   233      1.029597  24 C  px              247      1.029597  25 C  px        
-   617     -1.029597  60 C  px              631     -1.029597  61 C  px        
-   308      0.883113  31 C  py              322     -0.883113  32 C  py        
-   544      0.883113  53 C  py              558     -0.883113  54 C  py        
-   117      0.849987  14 C  px              131      0.849987  15 C  px        
- 
- Vector  283  Occ=0.000000D+00  E= 4.617578D-01  Symmetry=b2u
-              MO Center=  6.0D-09,  1.8D-11, -1.0D-11, r^2= 3.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   424      1.777386  42 C  s               438     -1.777386  43 C  s         
-   339      1.380212  35 C  px              353     -1.380212  36 C  px        
-   511     -1.380212  49 C  px              525      1.380212  50 C  px        
-   366     -1.317835  37 N  s               380      1.317835  38 N  s         
-   482     -1.317835  47 N  s               496      1.317835  48 N  s         
- 
- Vector  284  Occ=0.000000D+00  E= 4.667806D-01  Symmetry=b3u
-              MO Center= -1.3D-10, -9.1D-10,  1.6D-11, r^2= 4.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   394      1.694116  39 C  s               408      1.694116  40 C  s         
-   454     -1.694116  45 C  s               468     -1.694116  46 C  s         
-   425      1.358974  42 C  px              439      1.358974  43 C  px        
-   338     -0.785444  35 C  s               352     -0.785444  36 C  s         
-   510      0.785444  49 C  s               524      0.785444  50 C  s         
- 
- Vector  285  Occ=0.000000D+00  E= 4.701907D-01  Symmetry=b1g
-              MO Center= -1.2D-08,  3.4D-10, -5.6D-11, r^2= 5.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   339      1.089902  35 C  px              353     -1.089902  36 C  px        
-   511      1.089902  49 C  px              525     -1.089902  50 C  px        
-   233      0.930893  24 C  px              247     -0.930893  25 C  px        
-   617      0.930893  60 C  px              631     -0.930893  61 C  px        
-   366     -0.921942  37 N  s               380      0.921942  38 N  s         
- 
- Vector  286  Occ=0.000000D+00  E= 4.767760D-01  Symmetry=ag
-              MO Center=  1.7D-10,  9.4D-11, -3.1D-13, r^2= 6.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    70      1.063142   9 C  s                84      1.063142  10 C  s         
-   778      1.063142  75 C  s               792      1.063142  76 C  s         
-   424      0.945659  42 C  s               438      0.945659  43 C  s         
-   306     -0.903019  31 C  s               320     -0.903019  32 C  s         
-   542     -0.903019  53 C  s               556     -0.903019  54 C  s         
- 
- Vector  287  Occ=0.000000D+00  E= 4.826232D-01  Symmetry=b2u
-              MO Center=  4.9D-11,  1.9D-11,  9.9D-13, r^2= 5.7D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   366      1.613667  37 N  s               380     -1.613667  38 N  s         
-   482      1.613667  47 N  s               496     -1.613667  48 N  s         
-   424     -1.409127  42 C  s               438      1.409127  43 C  s         
-   306     -1.339174  31 C  s               320      1.339174  32 C  s         
-   542     -1.339174  53 C  s               556      1.339174  54 C  s         
- 
- Vector  288  Occ=0.000000D+00  E= 4.833373D-01  Symmetry=b1g
-              MO Center= -2.8D-09, -1.5D-10, -1.3D-11, r^2= 5.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   338     -1.148617  35 C  s               352      1.148617  36 C  s         
-   510      1.148617  49 C  s               524     -1.148617  50 C  s         
-   306     -1.074338  31 C  s               320      1.074338  32 C  s         
-   542      1.074338  53 C  s               556     -1.074338  54 C  s         
-    70      1.058975   9 C  s                84     -1.058975  10 C  s         
- 
- Vector  289  Occ=0.000000D+00  E= 4.849634D-01  Symmetry=b3u
-              MO Center=  4.3D-11,  8.0D-10, -1.2D-12, r^2= 8.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    70      1.325292   9 C  s                84      1.325292  10 C  s         
-   778     -1.325292  75 C  s               792     -1.325292  76 C  s         
-   394     -1.114256  39 C  s               408     -1.114256  40 C  s         
-   454      1.114256  45 C  s               468      1.114256  46 C  s         
-   117      0.977179  14 C  px              131      0.977179  15 C  px        
- 
- Vector  290  Occ=0.000000D+00  E= 4.851436D-01  Symmetry=ag
-              MO Center=  3.5D-10,  1.3D-10, -7.2D-13, r^2= 5.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   424      1.137829  42 C  s               438      1.137829  43 C  s         
-   116      0.884619  14 C  s               130      0.884619  15 C  s         
-   732      0.884619  70 C  s               746      0.884619  71 C  s         
-    70     -0.852979   9 C  s                84     -0.852979  10 C  s         
-   778     -0.852979  75 C  s               792     -0.852979  76 C  s         
- 
- Vector  291  Occ=0.000000D+00  E= 4.995211D-01  Symmetry=b1g
-              MO Center= -4.4D-10,  4.0D-10, -5.2D-11, r^2= 3.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   425      1.074966  42 C  px              439     -1.074966  43 C  px        
-   395      1.050126  39 C  px              409     -1.050126  40 C  px        
-   455      1.050126  45 C  px              469     -1.050126  46 C  px        
-   306     -0.915784  31 C  s               320      0.915784  32 C  s         
-   542      0.915784  53 C  s               556     -0.915784  54 C  s         
- 
- Vector  292  Occ=0.000000D+00  E= 4.995259D-01  Symmetry=b3u
-              MO Center=  1.1D-10, -2.3D-09, -4.0D-12, r^2= 7.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   278      1.657966  29 C  s               292      1.657966  30 C  s         
-   570     -1.657966  55 C  s               584     -1.657966  56 C  s         
-   308      1.293685  31 C  py              322     -1.293685  32 C  py        
-   544     -1.293685  53 C  py              558      1.293685  54 C  py        
-    98     -1.272382  11 N  s               764      1.272382  74 N  s         
- 
- Vector  293  Occ=0.000000D+00  E= 5.034206D-01  Symmetry=b2u
-              MO Center=  7.2D-09, -8.3D-11, -1.4D-12, r^2= 3.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   338      1.145628  35 C  s               352     -1.145628  36 C  s         
-   510      1.145628  49 C  s               524     -1.145628  50 C  s         
-    10      0.857916   3 C  s                24     -0.857916   4 C  s         
-   838      0.857916  81 C  s               852     -0.857916  82 C  s         
-   233     -0.816869  24 C  px              247      0.816869  25 C  px        
- 
+   200     -0.118067  22 C  s               214     -0.118067  23 C  s         
+
+ Vector   80  Occ=2.000000D+00  E=-8.995593D-01  Symmetry=b2u
+              MO Center=  1.8D-11,  7.8D-10,  2.8D-23, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   176      0.141178  20 N  s               190     -0.141178  21 N  s         
+   672      0.141178  64 N  s               686     -0.141178  65 N  s         
+   172      0.116592  20 N  s               186     -0.116592  21 N  s         
+   668      0.116592  64 N  s               682     -0.116592  65 N  s         
+   140     -0.113331  16 C  s               154      0.113331  17 C  s         
+
+ Vector   81  Occ=2.000000D+00  E=-8.990068D-01  Symmetry=b1g
+              MO Center= -3.6D-10, -6.6D-17, -1.3D-22, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   176      0.139334  20 N  s               190     -0.139334  21 N  s         
+   672     -0.139334  64 N  s               686      0.139334  65 N  s         
+   172      0.114825  20 N  s               186     -0.114825  21 N  s         
+   668     -0.114825  64 N  s               682      0.114825  65 N  s         
+   140     -0.098709  16 C  s               154      0.098709  17 C  s         
+
+ Vector   82  Occ=2.000000D+00  E=-8.823794D-01  Symmetry=b3u
+              MO Center= -1.6D-09, -2.4D-11,  4.4D-13, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   390      0.143968  39 C  s               404      0.143968  40 C  s         
+   450     -0.143968  45 C  s               464     -0.143968  46 C  s         
+   264      0.136336  28 N  s               598     -0.136336  57 N  s         
+   334     -0.134411  35 C  s               348     -0.134411  36 C  s         
+   506      0.134411  49 C  s               520      0.134411  50 C  s         
+
+ Vector   83  Occ=2.000000D+00  E=-8.713088D-01  Symmetry=b2u
+              MO Center= -7.0D-10,  1.6D-10,  1.6D-13, r^2= 1.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   420      0.204173  42 C  s               434     -0.204173  43 C  s         
+   424      0.171613  42 C  s               438     -0.171613  43 C  s         
+   419     -0.108842  42 C  s               433      0.108842  43 C  s         
+   390      0.095402  39 C  s               404     -0.095402  40 C  s         
+   450      0.095402  45 C  s               464     -0.095402  46 C  s         
+
+ Vector   84  Occ=2.000000D+00  E=-8.657048D-01  Symmetry=ag
+              MO Center= -4.3D-11, -2.7D-11, -2.2D-23, r^2= 1.3D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.178427   3 C  s                20      0.178427   4 C  s         
+   834      0.178427  81 C  s               848      0.178427  82 C  s         
+    98     -0.176364  11 N  s               764     -0.176364  74 N  s         
+    94     -0.158168  11 N  s               760     -0.158168  74 N  s         
+    10      0.143413   3 C  s                24      0.143413   4 C  s         
+
+ Vector   85  Occ=2.000000D+00  E=-8.656817D-01  Symmetry=b3u
+              MO Center= -1.5D-10, -6.5D-14, -2.0D-23, r^2= 1.3D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.178320   3 C  s                20      0.178320   4 C  s         
+   834     -0.178320  81 C  s               848     -0.178320  82 C  s         
+    98     -0.176671  11 N  s               764      0.176671  74 N  s         
+    94     -0.158394  11 N  s               760      0.158394  74 N  s         
+    10      0.143381   3 C  s                24      0.143381   4 C  s         
+
+ Vector   86  Occ=2.000000D+00  E=-8.554402D-01  Symmetry=ag
+              MO Center=  6.4D-08, -5.4D-10,  1.8D-13, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    66      0.121435   9 C  s                80      0.121435  10 C  s         
+   774      0.121435  75 C  s               788      0.121435  76 C  s         
+   274      0.120767  29 C  s               288      0.120767  30 C  s         
+   566      0.120767  55 C  s               580      0.120767  56 C  s         
+    70      0.082105   9 C  s                84      0.082105  10 C  s         
+
+ Vector   87  Occ=2.000000D+00  E=-8.551646D-01  Symmetry=b3u
+              MO Center= -6.4D-08, -1.2D-12,  4.9D-23, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    66      0.122784   9 C  s                80      0.122784  10 C  s         
+   774     -0.122784  75 C  s               788     -0.122784  76 C  s         
+   274      0.120104  29 C  s               288      0.120104  30 C  s         
+   566     -0.120104  55 C  s               580     -0.120104  56 C  s         
+    70      0.083339   9 C  s                84      0.083339  10 C  s         
+
+ Vector   88  Occ=2.000000D+00  E=-8.351083D-01  Symmetry=b1g
+              MO Center=  6.6D-09, -6.4D-11, -5.7D-14, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   228      0.094862  24 C  s               242     -0.094862  25 C  s         
+   612     -0.094862  60 C  s               626      0.094862  61 C  s         
+    38      0.093218   7 C  s                52     -0.093218   8 C  s         
+   802     -0.093218  77 C  s               816      0.093218  78 C  s         
+   302     -0.090315  31 C  s               316      0.090315  32 C  s         
+
+ Vector   89  Occ=2.000000D+00  E=-8.285086D-01  Symmetry=b2u
+              MO Center= -6.9D-09, -2.1D-09, -5.3D-14, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   302     -0.095514  31 C  s               316      0.095514  32 C  s         
+   538     -0.095514  53 C  s               552      0.095514  54 C  s         
+    38      0.093479   7 C  s                52     -0.093479   8 C  s         
+   802      0.093479  77 C  s               816     -0.093479  78 C  s         
+   112     -0.088073  14 C  s               126      0.088073  15 C  s         
+
+ Vector   90  Occ=2.000000D+00  E=-8.274149D-01  Symmetry=ag
+              MO Center=  5.3D-10,  2.0D-09,  1.7D-13, r^2= 1.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      0.166043  28 N  s               598      0.166043  57 N  s         
+   260      0.147421  28 N  s               594      0.147421  57 N  s         
+   334     -0.126311  35 C  s               348     -0.126311  36 C  s         
+   506     -0.126311  49 C  s               520     -0.126311  50 C  s         
+   338     -0.118146  35 C  s               352     -0.118146  36 C  s         
+
+ Vector   91  Occ=2.000000D+00  E=-7.797614D-01  Symmetry=b1g
+              MO Center=  3.9D-09,  3.7D-10, -2.0D-13, r^2= 4.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   363      0.121844  37 N  px              377     -0.121844  38 N  px        
+   479      0.121844  47 N  px              493     -0.121844  48 N  px        
+   421     -0.097709  42 C  px              435      0.097709  43 C  px        
+   390      0.094929  39 C  s               404     -0.094929  40 C  s         
+   450     -0.094929  45 C  s               464      0.094929  46 C  s         
+
+ Vector   92  Occ=2.000000D+00  E=-7.760867D-01  Symmetry=b3u
+              MO Center=  2.1D-09, -4.6D-10, -4.6D-23, r^2= 2.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      0.144038  28 N  s               598     -0.144038  57 N  s         
+   366      0.121259  37 N  s               380      0.121259  38 N  s         
+   482     -0.121259  47 N  s               496     -0.121259  48 N  s         
+   260      0.118977  28 N  s               594     -0.118977  57 N  s         
+   390     -0.116944  39 C  s               404     -0.116944  40 C  s         
+
+ Vector   93  Occ=2.000000D+00  E=-7.734753D-01  Symmetry=ag
+              MO Center= -5.6D-08, -1.6D-10,  4.2D-14, r^2= 6.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    66     -0.080101   9 C  s                80     -0.080101  10 C  s         
+   774     -0.080101  75 C  s               788     -0.080101  76 C  s         
+   304     -0.079399  31 C  py              318      0.079399  32 C  py        
+   540     -0.079399  53 C  py              554      0.079399  54 C  py        
+   228     -0.078687  24 C  s               242     -0.078687  25 C  s         
+
+ Vector   94  Occ=2.000000D+00  E=-7.730821D-01  Symmetry=b3u
+              MO Center=  5.6D-08,  1.7D-10, -5.1D-23, r^2= 6.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   336      0.086705  35 C  py              350     -0.086705  36 C  py        
+   508     -0.086705  49 C  py              522      0.086705  50 C  py        
+    66      0.075235   9 C  s                80      0.075235  10 C  s         
+   228      0.075382  24 C  s               242      0.075382  25 C  s         
+   612     -0.075382  60 C  s               626     -0.075382  61 C  s         
+
+ Vector   95  Occ=2.000000D+00  E=-7.626086D-01  Symmetry=b2u
+              MO Center= -2.6D-09,  1.6D-10, -4.6D-23, r^2= 7.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   302      0.080855  31 C  s               316     -0.080855  32 C  s         
+   538      0.080855  53 C  s               552     -0.080855  54 C  s         
+    38      0.080169   7 C  s                52     -0.080169   8 C  s         
+   802      0.080169  77 C  s               816     -0.080169  78 C  s         
+   229     -0.075209  24 C  px              243      0.075209  25 C  px        
+
+ Vector   96  Occ=2.000000D+00  E=-7.465732D-01  Symmetry=b1g
+              MO Center=  3.6D-10, -3.5D-10, -1.1D-13, r^2= 5.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   262      0.103846  28 N  py              596     -0.103846  57 N  py        
+   363     -0.100792  37 N  px              377      0.100792  38 N  px        
+   479     -0.100792  47 N  px              493      0.100792  48 N  px        
+   421      0.095572  42 C  px              435     -0.095572  43 C  px        
+   302     -0.085633  31 C  s               316      0.085633  32 C  s         
+
+ Vector   97  Occ=2.000000D+00  E=-7.293343D-01  Symmetry=ag
+              MO Center= -5.6D-11, -4.2D-12,  4.3D-24, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   392      0.174939  39 C  py              406     -0.174939  40 C  py        
+   452      0.174939  45 C  py              466     -0.174939  46 C  py        
+   420     -0.159728  42 C  s               434     -0.159728  43 C  s         
+   424     -0.119483  42 C  s               438     -0.119483  43 C  s         
+   417     -0.100723  41 H  s               447     -0.100723  44 H  s         
+
+ Vector   98  Occ=2.000000D+00  E=-7.104886D-01  Symmetry=ag
+              MO Center= -3.3D-09, -8.5D-11, -4.5D-13, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   174      0.160586  20 N  py              188     -0.160586  21 N  py        
+   670      0.160586  64 N  py              684     -0.160586  65 N  py        
+   167      0.094998  18 H  s               169      0.094998  19 H  s         
+   695      0.094998  66 H  s               697      0.094998  67 H  s         
+   142     -0.079443  16 C  py              156      0.079443  17 C  py        
+
+ Vector   99  Occ=2.000000D+00  E=-7.100982D-01  Symmetry=b3u
+              MO Center=  2.9D-09,  5.7D-10, -2.9D-13, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   174      0.158777  20 N  py              188     -0.158777  21 N  py        
+   670     -0.158777  64 N  py              684      0.158777  65 N  py        
+   167      0.094449  18 H  s               169      0.094449  19 H  s         
+   695     -0.094449  66 H  s               697     -0.094449  67 H  s         
+   142     -0.080140  16 C  py              156      0.080140  17 C  py        
+
+ Vector  100  Occ=2.000000D+00  E=-7.066650D-01  Symmetry=b2u
+              MO Center= -2.0D-09, -2.0D-10,  4.7D-14, r^2= 6.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   140     -0.091128  16 C  s               154      0.091128  17 C  s         
+   230     -0.090978  24 C  py              244     -0.090978  25 C  py        
+   614     -0.090978  60 C  py              628     -0.090978  61 C  py        
+   700     -0.091128  68 C  s               714      0.091128  69 C  s         
+   424      0.085241  42 C  s               438     -0.085241  43 C  s         
+
+ Vector  101  Occ=2.000000D+00  E=-7.026315D-01  Symmetry=b1g
+              MO Center=  5.6D-08, -3.7D-10, -7.9D-13, r^2= 8.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   174      0.121710  20 N  py              188      0.121710  21 N  py        
+   670     -0.121710  64 N  py              684     -0.121710  65 N  py        
+   200      0.102306  22 C  s               214     -0.102306  23 C  s         
+   640     -0.102306  62 C  s               654      0.102306  63 C  s         
+   204      0.086208  22 C  s               218     -0.086208  23 C  s         
+
+ Vector  102  Occ=2.000000D+00  E=-7.016908D-01  Symmetry=b2u
+              MO Center= -5.1D-08,  3.9D-10, -1.4D-12, r^2= 7.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   174      0.161891  20 N  py              188      0.161891  21 N  py        
+   670      0.161891  64 N  py              684      0.161891  65 N  py        
+   178      0.096595  20 N  py              192      0.096595  21 N  py        
+   674      0.096595  64 N  py              688      0.096595  65 N  py        
+   167      0.088651  18 H  s               169     -0.088651  19 H  s         
+
+ Vector  103  Occ=2.000000D+00  E=-6.951054D-01  Symmetry=b3u
+              MO Center=  1.5D-10,  4.6D-10, -3.6D-23, r^2= 6.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   173      0.112231  20 N  px              187      0.112231  21 N  px        
+   669      0.112231  64 N  px              683      0.112231  65 N  px        
+   230      0.093967  24 C  py              244     -0.093967  25 C  py        
+   614     -0.093967  60 C  py              628      0.093967  61 C  py        
+   114     -0.090154  14 C  py              128      0.090154  15 C  py        
+
+ Vector  104  Occ=2.000000D+00  E=-6.950333D-01  Symmetry=b1g
+              MO Center= -2.5D-09, -2.9D-10,  1.9D-22, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   174      0.122171  20 N  py              188      0.122171  21 N  py        
+   670     -0.122171  64 N  py              684     -0.122171  65 N  py        
+   173      0.098047  20 N  px              187     -0.098047  21 N  px        
+   669      0.098047  64 N  px              683     -0.098047  65 N  px        
+   140      0.094497  16 C  s               154     -0.094497  17 C  s         
+
+ Vector  105  Occ=2.000000D+00  E=-6.925539D-01  Symmetry=ag
+              MO Center= -2.1D-08,  3.0D-10, -2.0D-14, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   173      0.146821  20 N  px              187      0.146821  21 N  px        
+   669     -0.146821  64 N  px              683     -0.146821  65 N  px        
+   230      0.108881  24 C  py              244     -0.108881  25 C  py        
+   614      0.108881  60 C  py              628     -0.108881  61 C  py        
+   114     -0.105199  14 C  py              128      0.105199  15 C  py        
+
+ Vector  106  Occ=2.000000D+00  E=-6.884244D-01  Symmetry=b3u
+              MO Center=  7.6D-09, -7.9D-10, -2.0D-13, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   229      0.101229  24 C  px              243      0.101229  25 C  px        
+   613      0.101229  60 C  px              627      0.101229  61 C  px        
+    67      0.089642   9 C  px               81      0.089642  10 C  px        
+   775      0.089642  75 C  px              789      0.089642  76 C  px        
+   173     -0.088884  20 N  px              187     -0.088884  21 N  px        
+
+ Vector  107  Occ=2.000000D+00  E=-6.871196D-01  Symmetry=b2u
+              MO Center=  1.8D-09, -4.1D-10, -3.2D-14, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      0.138900  29 C  s               292     -0.138901  30 C  s         
+   570      0.138900  55 C  s               584     -0.138900  56 C  s         
+   173     -0.134911  20 N  px              187      0.134911  21 N  px        
+   669      0.134911  64 N  px              683     -0.134911  65 N  px        
+    70     -0.124610   9 C  s                84      0.124610  10 C  s         
+
+ Vector  108  Occ=2.000000D+00  E=-6.858503D-01  Symmetry=b1g
+              MO Center= -2.2D-09,  7.2D-10,  2.4D-13, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      0.144863  29 C  s               292     -0.144863  30 C  s         
+   570     -0.144863  55 C  s               584      0.144863  56 C  s         
+   262      0.126380  28 N  py              596     -0.126380  57 N  py        
+    70     -0.125559   9 C  s                84      0.125559  10 C  s         
+   778      0.125559  75 C  s               792     -0.125559  76 C  s         
+
+ Vector  109  Occ=2.000000D+00  E=-6.840313D-01  Symmetry=ag
+              MO Center=  1.3D-08, -1.5D-10,  6.0D-23, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   336      0.097839  35 C  py              350     -0.097839  36 C  py        
+   508      0.097839  49 C  py              522     -0.097839  50 C  py        
+   229      0.095420  24 C  px              243      0.095420  25 C  px        
+   613     -0.095420  60 C  px              627     -0.095420  61 C  px        
+   174      0.081364  20 N  py              188     -0.081364  21 N  py        
+
+ Vector  110  Occ=2.000000D+00  E=-6.746403D-01  Symmetry=b2u
+              MO Center= -1.4D-09, -4.2D-11,  2.2D-12, r^2= 4.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   262      0.151607  28 N  py              596      0.151607  57 N  py        
+   424      0.148540  42 C  s               438     -0.148540  43 C  s         
+   363     -0.125871  37 N  px              377      0.125871  38 N  px        
+   479      0.125871  47 N  px              493     -0.125871  48 N  px        
+   303      0.091501  31 C  px              317     -0.091501  32 C  px        
+
+ Vector  111  Occ=2.000000D+00  E=-6.643696D-01  Symmetry=ag
+              MO Center= -3.9D-10,  1.1D-10, -8.5D-14, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   363      0.201344  37 N  px              377      0.201344  38 N  px        
+   479     -0.201344  47 N  px              493     -0.201344  48 N  px        
+   391     -0.136823  39 C  px              405     -0.136823  40 C  px        
+   451      0.136823  45 C  px              465      0.136823  46 C  px        
+   335     -0.118739  35 C  px              349     -0.118739  36 C  px        
+
+ Vector  112  Occ=2.000000D+00  E=-6.573721D-01  Symmetry=b1g
+              MO Center=  1.2D-09,  2.9D-10, -7.0D-23, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    96      0.182438  11 N  py              762     -0.182438  74 N  py        
+    39     -0.125635   7 C  px               53      0.125635   8 C  px        
+   803     -0.125635  77 C  px              817      0.125635  78 C  px        
+     6      0.094440   3 C  s                20     -0.094440   4 C  s         
+   834     -0.094440  81 C  s               848      0.094440  82 C  s         
+
+ Vector  113  Occ=2.000000D+00  E=-6.561221D-01  Symmetry=b2u
+              MO Center= -1.2D-10,  4.5D-10,  5.3D-23, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    96      0.173444  11 N  py              762      0.173444  74 N  py        
+    39     -0.120588   7 C  px               53      0.120588   8 C  px        
+   803      0.120588  77 C  px              817     -0.120588  78 C  px        
+     6      0.092928   3 C  s                20     -0.092928   4 C  s         
+   834      0.092928  81 C  s               848     -0.092928  82 C  s         
+
+ Vector  114  Occ=2.000000D+00  E=-6.515090D-01  Symmetry=b3u
+              MO Center=  1.8D-09,  1.2D-11,  8.9D-13, r^2= 2.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   392      0.188017  39 C  py              406     -0.188017  40 C  py        
+   452     -0.188017  45 C  py              466      0.188017  46 C  py        
+   366     -0.105785  37 N  s               380     -0.105785  38 N  s         
+   482      0.105785  47 N  s               496      0.105785  48 N  s         
+   421      0.104360  42 C  px              435      0.104360  43 C  px        
+
+ Vector  115  Occ=2.000000D+00  E=-6.231345D-01  Symmetry=b1g
+              MO Center= -2.7D-10, -1.4D-10, -1.0D-23, r^2= 4.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   262      0.186282  28 N  py              596     -0.186282  57 N  py        
+   303      0.143312  31 C  px              317     -0.143312  32 C  px        
+   539      0.143312  53 C  px              553     -0.143312  54 C  px        
+   421     -0.106027  42 C  px              435      0.106027  43 C  px        
+   275      0.097270  29 C  px              289     -0.097270  30 C  px        
+
+ Vector  116  Occ=2.000000D+00  E=-6.231208D-01  Symmetry=ag
+              MO Center= -6.1D-10, -3.3D-12, -8.9D-26, r^2= 8.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.122745   3 C  px               21      0.122745   4 C  px        
+   835     -0.122745  81 C  px              849     -0.122745  82 C  px        
+    98     -0.107033  11 N  s               764     -0.107033  74 N  s         
+   173     -0.094939  20 N  px              187     -0.094939  21 N  px        
+   669      0.094939  64 N  px              683      0.094939  65 N  px        
+
+ Vector  117  Occ=2.000000D+00  E=-6.224536D-01  Symmetry=b3u
+              MO Center= -3.0D-09,  3.5D-10,  3.1D-13, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.118785   3 C  px               21      0.118785   4 C  px        
+   835      0.118785  81 C  px              849      0.118785  82 C  px        
+   336      0.108642  35 C  py              350     -0.108642  36 C  py        
+   508     -0.108642  49 C  py              522      0.108642  50 C  py        
+    98     -0.102645  11 N  s               764      0.102645  74 N  s         
+
+ Vector  118  Occ=2.000000D+00  E=-6.099159D-01  Symmetry=b3u
+              MO Center= -8.7D-12,  5.0D-11,  1.3D-23, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.152805   3 C  px               21      0.152805   4 C  px        
+   835      0.152805  81 C  px              849      0.152805  82 C  px        
+    98     -0.089943  11 N  s               764      0.089943  74 N  s         
+     1     -0.088418   1 H  s                 3     -0.088418   2 H  s         
+   861      0.088418  83 H  s               863      0.088418  84 H  s         
+
+ Vector  119  Occ=2.000000D+00  E=-6.096236D-01  Symmetry=ag
+              MO Center=  3.0D-09,  1.2D-11,  8.8D-22, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.151365   3 C  px               21      0.151365   4 C  px        
+   835     -0.151365  81 C  px              849     -0.151365  82 C  px        
+    68     -0.093452   9 C  py               82      0.093452  10 C  py        
+   776     -0.093452  75 C  py              790      0.093452  76 C  py        
+     1     -0.088400   1 H  s                 3     -0.088400   2 H  s         
+
+ Vector  120  Occ=2.000000D+00  E=-6.074941D-01  Symmetry=b2u
+              MO Center= -9.3D-11,  3.2D-10, -2.6D-13, r^2= 6.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   262      0.133777  28 N  py              596      0.133777  57 N  py        
+   275      0.121549  29 C  px              289     -0.121549  30 C  px        
+   567     -0.121549  55 C  px              581      0.121549  56 C  px        
+    70      0.114718   9 C  s                84     -0.114718  10 C  s         
+   778      0.114718  75 C  s               792     -0.114718  76 C  s         
+
+ Vector  121  Occ=2.000000D+00  E=-5.883284D-01  Symmetry=b1g
+              MO Center=  5.1D-10, -9.2D-11, -1.2D-23, r^2= 6.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      0.121403  29 C  s               292     -0.121403  30 C  s         
+   570     -0.121403  55 C  s               584      0.121403  56 C  s         
+   338     -0.116748  35 C  s               352      0.116748  36 C  s         
+   510      0.116748  49 C  s               524     -0.116748  50 C  s         
+   421      0.111097  42 C  px              435     -0.111097  43 C  px        
+
+ Vector  122  Occ=2.000000D+00  E=-5.878753D-01  Symmetry=b3u
+              MO Center=  2.2D-10,  2.7D-11,  5.2D-23, r^2= 3.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   391     -0.131019  39 C  px              405     -0.131019  40 C  px        
+   451     -0.131019  45 C  px              465     -0.131019  46 C  px        
+   363      0.127561  37 N  px              377      0.127561  38 N  px        
+   479      0.127561  47 N  px              493      0.127561  48 N  px        
+   276      0.124287  29 C  py              290     -0.124287  30 C  py        
+
+ Vector  123  Occ=2.000000D+00  E=-5.864585D-01  Symmetry=b1u
+              MO Center= -2.3D-10, -7.1D-12, -3.8D-12, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   365      0.141519  37 N  pz              379      0.141519  38 N  pz        
+   481      0.141519  47 N  pz              495      0.141519  48 N  pz        
+   337      0.140482  35 C  pz              351      0.140482  36 C  pz        
+   509      0.140482  49 C  pz              523      0.140482  50 C  pz        
+   393      0.130427  39 C  pz              407      0.130427  40 C  pz        
+
+ Vector  124  Occ=2.000000D+00  E=-5.859709D-01  Symmetry=ag
+              MO Center=  1.1D-09,  1.1D-10,  4.7D-12, r^2= 4.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   276      0.140415  29 C  py              290     -0.140415  30 C  py        
+   568      0.140415  55 C  py              582     -0.140415  56 C  py        
+   304     -0.110534  31 C  py              318      0.110534  32 C  py        
+   424      0.110512  42 C  s               438      0.110512  43 C  s         
+   540     -0.110534  53 C  py              554      0.110534  54 C  py        
+
+ Vector  125  Occ=2.000000D+00  E=-5.759621D-01  Symmetry=b2g
+              MO Center=  7.0D-10, -1.9D-11, -2.0D-12, r^2= 2.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   337      0.153389  35 C  pz              351      0.153389  36 C  pz        
+   509     -0.153389  49 C  pz              523     -0.153389  50 C  pz        
+   365      0.129895  37 N  pz              379      0.129895  38 N  pz        
+   481     -0.129895  47 N  pz              495     -0.129895  48 N  pz        
+   263      0.115282  28 N  pz              305      0.114866  31 C  pz        
+
+ Vector  126  Occ=2.000000D+00  E=-5.631170D-01  Symmetry=b2u
+              MO Center=  2.6D-09,  2.3D-10,  1.0D-11, r^2= 5.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      0.149929  42 C  s               438     -0.149929  43 C  s         
+   335      0.135329  35 C  px              349     -0.135329  36 C  px        
+   507     -0.135329  49 C  px              521      0.135329  50 C  px        
+   303     -0.130301  31 C  px              317      0.130301  32 C  px        
+   539      0.130301  53 C  px              553     -0.130301  54 C  px        
+
+ Vector  127  Occ=2.000000D+00  E=-5.610554D-01  Symmetry=b3u
+              MO Center=  1.3D-10, -1.8D-11,  2.8D-13, r^2= 7.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   142     -0.096265  16 C  py              156      0.096265  17 C  py        
+   702      0.096265  68 C  py              716     -0.096265  69 C  py        
+    67      0.092835   9 C  px               81      0.092835  10 C  px        
+   275     -0.092884  29 C  px              289     -0.092884  30 C  px        
+   567     -0.092884  55 C  px              581     -0.092884  56 C  px        
+
+ Vector  128  Occ=2.000000D+00  E=-5.604391D-01  Symmetry=ag
+              MO Center=  2.4D-09,  1.3D-09, -1.8D-12, r^2= 8.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   142      0.113256  16 C  py              156     -0.113256  17 C  py        
+   702      0.113256  68 C  py              716     -0.113256  69 C  py        
+   174      0.095584  20 N  py              188     -0.095584  21 N  py        
+   670      0.095584  64 N  py              684     -0.095584  65 N  py        
+   114     -0.091983  14 C  py              128      0.091983  15 C  py        
+
+ Vector  129  Occ=2.000000D+00  E=-5.562390D-01  Symmetry=b1u
+              MO Center= -4.7D-10, -4.1D-10,  3.6D-12, r^2= 6.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   175      0.152139  20 N  pz              189      0.152139  21 N  pz        
+   671      0.152139  64 N  pz              685      0.152139  65 N  pz        
+   115      0.110302  14 C  pz              129      0.110302  15 C  pz        
+   731      0.110302  70 C  pz              745      0.110302  71 C  pz        
+   231      0.105824  24 C  pz              245      0.105824  25 C  pz        
+
+ Vector  130  Occ=2.000000D+00  E=-5.530870D-01  Symmetry=b2g
+              MO Center=  7.1D-10, -9.8D-10,  1.3D-11, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   175      0.148946  20 N  pz              189      0.148946  21 N  pz        
+   671     -0.148946  64 N  pz              685     -0.148946  65 N  pz        
+   115      0.112189  14 C  pz              129      0.112189  15 C  pz        
+   731     -0.112189  70 C  pz              745     -0.112189  71 C  pz        
+   231      0.096573  24 C  pz              245      0.096573  25 C  pz        
+
+ Vector  131  Occ=2.000000D+00  E=-5.512350D-01  Symmetry=b3g
+              MO Center= -4.7D-16,  4.1D-10, -9.6D-12, r^2= 6.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   175      0.172808  20 N  pz              189     -0.172808  21 N  pz        
+   671      0.172808  64 N  pz              685     -0.172808  65 N  pz        
+   231      0.123564  24 C  pz              245     -0.123564  25 C  pz        
+   615      0.123564  60 C  pz              629     -0.123564  61 C  pz        
+   115      0.120616  14 C  pz              129     -0.120616  15 C  pz        
+
+ Vector  132  Occ=2.000000D+00  E=-5.512302D-01  Symmetry=au
+              MO Center= -6.4D-16,  9.9D-10,  1.3D-12, r^2= 6.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   175      0.172837  20 N  pz              189     -0.172837  21 N  pz        
+   671     -0.172837  64 N  pz              685      0.172837  65 N  pz        
+   231      0.123572  24 C  pz              245     -0.123572  25 C  pz        
+   615     -0.123572  60 C  pz              629      0.123572  61 C  pz        
+   115      0.120640  14 C  pz              129     -0.120640  15 C  pz        
+
+ Vector  133  Occ=2.000000D+00  E=-5.495177D-01  Symmetry=b3u
+              MO Center= -5.3D-09,  3.3D-09, -7.7D-12, r^2= 3.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   421      0.178163  42 C  px              435      0.178163  43 C  px        
+   391     -0.135780  39 C  px              405     -0.135780  40 C  px        
+   451     -0.135780  45 C  px              465     -0.135780  46 C  px        
+   338     -0.100018  35 C  s               352     -0.100018  36 C  s         
+   510      0.100018  49 C  s               524      0.100018  50 C  s         
+
+ Vector  134  Occ=2.000000D+00  E=-5.473556D-01  Symmetry=b1g
+              MO Center= -8.0D-10, -3.2D-09,  4.5D-23, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   174      0.121650  20 N  py              188      0.121650  21 N  py        
+   670     -0.121650  64 N  py              684     -0.121650  65 N  py        
+   202      0.112108  22 C  py              216      0.112108  23 C  py        
+   642     -0.112108  62 C  py              656     -0.112108  63 C  py        
+    67     -0.102543   9 C  px               81      0.102543  10 C  px        
+
+ Vector  135  Occ=2.000000D+00  E=-5.472715D-01  Symmetry=b2u
+              MO Center= -1.3D-12, -1.3D-09, -4.8D-23, r^2= 6.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   174      0.124134  20 N  py              188      0.124134  21 N  py        
+   670      0.124134  64 N  py              684      0.124134  65 N  py        
+   202      0.113430  22 C  py              216      0.113430  23 C  py        
+   642      0.113430  62 C  py              656      0.113430  63 C  py        
+   230     -0.096402  24 C  py              244     -0.096402  25 C  py        
+
+ Vector  136  Occ=2.000000D+00  E=-5.463330D-01  Symmetry=b2u
+              MO Center=  1.3D-12, -7.8D-11,  8.8D-24, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   422      0.312985  42 C  py              436      0.312985  43 C  py        
+   417     -0.184609  41 H  s               447      0.184609  44 H  s         
+   418     -0.156964  41 H  s               448      0.156964  44 H  s         
+   394      0.121260  39 C  s               408     -0.121260  40 C  s         
+   454      0.121260  45 C  s               468     -0.121260  46 C  s         
+
+ Vector  137  Occ=2.000000D+00  E=-5.418812D-01  Symmetry=b1g
+              MO Center= -7.3D-10, -9.4D-10, -1.0D-13, r^2= 7.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   142     -0.101754  16 C  py              156     -0.101754  17 C  py        
+   702      0.101754  68 C  py              716      0.101754  69 C  py        
+   113      0.099695  14 C  px              127     -0.099695  15 C  px        
+   729      0.099695  70 C  px              743     -0.099695  71 C  px        
+   174     -0.097375  20 N  py              188     -0.097375  21 N  py        
+
+ Vector  138  Occ=2.000000D+00  E=-5.382777D-01  Symmetry=b2u
+              MO Center= -1.7D-10, -6.4D-10,  1.2D-22, r^2= 7.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   141      0.112263  16 C  px              155     -0.112263  17 C  px        
+   701     -0.112263  68 C  px              715      0.112263  69 C  px        
+   304     -0.101626  31 C  py              318     -0.101626  32 C  py        
+   540     -0.101626  53 C  py              554     -0.101626  54 C  py        
+   142      0.094486  16 C  py              156      0.094486  17 C  py        
+
+ Vector  139  Occ=2.000000D+00  E=-5.380604D-01  Symmetry=ag
+              MO Center=  2.1D-09, -1.1D-10,  3.1D-13, r^2= 8.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   174      0.103359  20 N  py              188     -0.103359  21 N  py        
+   670      0.103359  64 N  py              684     -0.103359  65 N  py        
+   202      0.099564  22 C  py              216     -0.099564  23 C  py        
+   642      0.099564  62 C  py              656     -0.099564  63 C  py        
+    67      0.087294   9 C  px               81      0.087294  10 C  px        
+
+ Vector  140  Occ=2.000000D+00  E=-5.346508D-01  Symmetry=b3u
+              MO Center= -7.6D-10,  3.3D-10, -6.5D-13, r^2= 7.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   202      0.103293  22 C  py              216     -0.103293  23 C  py        
+   642     -0.103293  62 C  py              656      0.103293  63 C  py        
+   421      0.098904  42 C  px              435      0.098904  43 C  px        
+    67      0.095201   9 C  px               81      0.095201  10 C  px        
+   775      0.095201  75 C  px              789      0.095201  76 C  px        
+
+ Vector  141  Occ=2.000000D+00  E=-5.248726D-01  Symmetry=b1u
+              MO Center= -2.7D-09,  3.0D-11,  1.6D-13, r^2= 5.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   263     -0.135138  28 N  pz              597     -0.135138  57 N  pz        
+    97      0.128189  11 N  pz              763      0.128189  74 N  pz        
+    41      0.114785   7 C  pz               55      0.114785   8 C  pz        
+   805      0.114785  77 C  pz              819      0.114785  78 C  pz        
+   305     -0.110249  31 C  pz              319     -0.110249  32 C  pz        
+
+ Vector  142  Occ=2.000000D+00  E=-5.222165D-01  Symmetry=ag
+              MO Center=  7.1D-08, -1.7D-10, -1.4D-12, r^2= 7.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.144405   3 C  py               22     -0.144405   4 C  py        
+   836      0.144405  81 C  py              850     -0.144405  82 C  py        
+   275      0.120471  29 C  px              289      0.120471  30 C  px        
+   567     -0.120471  55 C  px              581     -0.120471  56 C  px        
+    70      0.104114   9 C  s                84      0.104114  10 C  s         
+
+ Vector  143  Occ=2.000000D+00  E=-5.209824D-01  Symmetry=b1g
+              MO Center=  5.9D-10,  2.3D-09,  1.7D-13, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   201      0.147671  22 C  px              215     -0.147671  23 C  px        
+   641      0.147671  62 C  px              655     -0.147671  63 C  px        
+   141     -0.134243  16 C  px              155      0.134243  17 C  px        
+   701     -0.134243  68 C  px              715      0.134243  69 C  px        
+   421      0.102823  42 C  px              435     -0.102823  43 C  px        
+
+ Vector  144  Occ=2.000000D+00  E=-5.201753D-01  Symmetry=b3u
+              MO Center= -7.2D-08, -2.9D-09, -3.5D-12, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.141011   3 C  py               22     -0.141011   4 C  py        
+   836     -0.141011  81 C  py              850      0.141011  82 C  py        
+   275      0.113429  29 C  px              289      0.113429  30 C  px        
+   567      0.113429  55 C  px              581      0.113429  56 C  px        
+    70      0.109413   9 C  s                84      0.109413  10 C  s         
+
+ Vector  145  Occ=2.000000D+00  E=-5.175973D-01  Symmetry=b2g
+              MO Center=  2.0D-09, -9.9D-18,  1.4D-12, r^2= 9.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    97      0.182243  11 N  pz              763     -0.182243  74 N  pz        
+    41      0.158452   7 C  pz               55      0.158452   8 C  pz        
+   805     -0.158452  77 C  pz              819     -0.158452  78 C  pz        
+     9      0.113191   3 C  pz               23      0.113191   4 C  pz        
+   837     -0.113191  81 C  pz              851     -0.113191  82 C  pz        
+
+ Vector  146  Occ=2.000000D+00  E=-5.162818D-01  Symmetry=b2u
+              MO Center= -1.2D-09, -5.3D-10, -6.5D-23, r^2= 8.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   201      0.128709  22 C  px              215     -0.128709  23 C  px        
+   641     -0.128709  62 C  px              655      0.128709  63 C  px        
+   114     -0.099192  14 C  py              128     -0.099192  15 C  py        
+   730     -0.099192  70 C  py              744     -0.099192  71 C  py        
+   141     -0.092119  16 C  px              155      0.092119  17 C  px        
+
+ Vector  147  Occ=2.000000D+00  E=-5.105950D-01  Symmetry=b1u
+              MO Center= -5.0D-10,  2.9D-11,  3.2D-12, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    97      0.141578  11 N  pz              763      0.141578  74 N  pz        
+    41      0.119178   7 C  pz               55      0.119178   8 C  pz        
+   805      0.119178  77 C  pz              819      0.119178  78 C  pz        
+   263      0.114669  28 N  pz              597      0.114669  57 N  pz        
+   175     -0.093060  20 N  pz              189     -0.093060  21 N  pz        
+
+ Vector  148  Occ=2.000000D+00  E=-5.081658D-01  Symmetry=b1g
+              MO Center= -2.8D-10, -2.4D-10,  3.3D-25, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   421      0.132049  42 C  px              435     -0.132049  43 C  px        
+   142     -0.108199  16 C  py              156     -0.108199  17 C  py        
+   702      0.108199  68 C  py              716      0.108199  69 C  py        
+   391     -0.104782  39 C  px              405      0.104782  40 C  px        
+   451     -0.104782  45 C  px              465      0.104782  46 C  px        
+
+ Vector  149  Occ=2.000000D+00  E=-5.078250D-01  Symmetry=ag
+              MO Center= -1.4D-08, -5.6D-11, -2.0D-13, r^2= 5.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   422      0.152851  42 C  py              436     -0.152851  43 C  py        
+   141      0.132137  16 C  px              155      0.132137  17 C  px        
+   701     -0.132137  68 C  px              715     -0.132137  69 C  px        
+   201     -0.120749  22 C  px              215     -0.120749  23 C  px        
+   641      0.120749  62 C  px              655      0.120749  63 C  px        
+
+ Vector  150  Occ=2.000000D+00  E=-5.007282D-01  Symmetry=b3u
+              MO Center=  2.1D-08,  9.8D-11,  1.3D-12, r^2= 7.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   141      0.133284  16 C  px              155      0.133284  17 C  px        
+   701      0.133284  68 C  px              715      0.133284  69 C  px        
+   201     -0.127568  22 C  px              215     -0.127568  23 C  px        
+   641     -0.127568  62 C  px              655     -0.127568  63 C  px        
+   275     -0.119603  29 C  px              289     -0.119603  30 C  px        
+
+ Vector  151  Occ=2.000000D+00  E=-4.958810D-01  Symmetry=b2u
+              MO Center=  8.3D-10,  7.5D-10, -1.3D-12, r^2= 5.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   262      0.140786  28 N  py              275     -0.140602  29 C  px        
+   289      0.140602  30 C  px              567      0.140602  55 C  px        
+   581     -0.140602  56 C  px              596      0.140786  57 N  py        
+   229      0.113033  24 C  px              243     -0.113033  25 C  px        
+   613     -0.113033  60 C  px              627      0.113033  61 C  px        
+
+ Vector  152  Occ=2.000000D+00  E=-4.939544D-01  Symmetry=ag
+              MO Center= -1.3D-08, -9.5D-10, -6.0D-13, r^2= 5.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   422      0.144272  42 C  py              436     -0.144272  43 C  py        
+   392     -0.107778  39 C  py              406      0.107778  40 C  py        
+   452     -0.107778  45 C  py              466      0.107778  46 C  py        
+   173      0.100389  20 N  px              187      0.100389  21 N  px        
+   669     -0.100389  64 N  px              683     -0.100389  65 N  px        
+
+ Vector  153  Occ=2.000000D+00  E=-4.891521D-01  Symmetry=b3u
+              MO Center=  1.4D-08,  4.4D-10,  2.0D-11, r^2= 8.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   230     -0.128366  24 C  py              244      0.128366  25 C  py        
+   614      0.128366  60 C  py              628     -0.128366  61 C  py        
+   202      0.121123  22 C  py              216     -0.121123  23 C  py        
+   642     -0.121123  62 C  py              656      0.121123  63 C  py        
+   173     -0.100971  20 N  px              187     -0.100971  21 N  px        
+
+ Vector  154  Occ=2.000000D+00  E=-4.880571D-01  Symmetry=b2g
+              MO Center=  7.3D-10,  3.5D-11, -2.3D-11, r^2= 3.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   263      0.204977  28 N  pz              597     -0.204977  57 N  pz        
+   305      0.139675  31 C  pz              319      0.139675  32 C  pz        
+   541     -0.139675  53 C  pz              555     -0.139675  54 C  pz        
+   267      0.125175  28 N  pz              601     -0.125175  57 N  pz        
+   393     -0.121233  39 C  pz              407     -0.121233  40 C  pz        
+
+ Vector  155  Occ=2.000000D+00  E=-4.868995D-01  Symmetry=ag
+              MO Center= -8.8D-09,  1.9D-09, -1.8D-12, r^2= 6.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   422     -0.123626  42 C  py              436      0.123626  43 C  py        
+   230      0.120378  24 C  py              244     -0.120378  25 C  py        
+   614      0.120378  60 C  py              628     -0.120378  61 C  py        
+   202     -0.104710  22 C  py              216      0.104710  23 C  py        
+   642     -0.104710  62 C  py              656      0.104710  63 C  py        
+
+ Vector  156  Occ=2.000000D+00  E=-4.846644D-01  Symmetry=b1g
+              MO Center= -3.2D-09,  8.5D-10, -1.5D-12, r^2= 3.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   421      0.160635  42 C  px              435     -0.160635  43 C  px        
+   262      0.147947  28 N  py              596     -0.147947  57 N  py        
+   391     -0.142466  39 C  px              405      0.142466  40 C  px        
+   451     -0.142466  45 C  px              465      0.142466  46 C  px        
+   363      0.134068  37 N  px              377     -0.134068  38 N  px        
+
+ Vector  157  Occ=2.000000D+00  E=-4.777469D-01  Symmetry=b3g
+              MO Center= -3.3D-16,  5.1D-12,  6.9D-13, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   365      0.204261  37 N  pz              379     -0.204261  38 N  pz        
+   481      0.204261  47 N  pz              495     -0.204261  48 N  pz        
+   369      0.126849  37 N  pz              383     -0.126849  38 N  pz        
+   485      0.126849  47 N  pz              499     -0.126849  48 N  pz        
+   423      0.124163  42 C  pz              437     -0.124163  43 C  pz        
+
+ Vector  158  Occ=2.000000D+00  E=-4.759596D-01  Symmetry=b2u
+              MO Center=  1.9D-09, -2.1D-09,  1.5D-22, r^2= 5.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   276      0.153503  29 C  py              290      0.153503  30 C  py        
+   568      0.153503  55 C  py              582      0.153503  56 C  py        
+   304     -0.149323  31 C  py              318     -0.149323  32 C  py        
+   540     -0.149323  53 C  py              554     -0.149323  54 C  py        
+   230     -0.128338  24 C  py              244     -0.128338  25 C  py        
+
+ Vector  159  Occ=2.000000D+00  E=-4.758852D-01  Symmetry=b3u
+              MO Center=  1.3D-09, -1.2D-10,  3.9D-13, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.196205   3 C  py               22     -0.196205   4 C  py        
+   836     -0.196205  81 C  py              850      0.196205  82 C  py        
+   114     -0.113032  14 C  py              128      0.113032  15 C  py        
+   730      0.113032  70 C  py              744     -0.113032  71 C  py        
+   142      0.102948  16 C  py              156     -0.102948  17 C  py        
+
+ Vector  160  Occ=2.000000D+00  E=-4.757907D-01  Symmetry=ag
+              MO Center=  8.7D-10, -3.2D-10, -4.8D-13, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.194070   3 C  py               22     -0.194070   4 C  py        
+   836      0.194070  81 C  py              850     -0.194070  82 C  py        
+   114     -0.112882  14 C  py              128      0.112882  15 C  py        
+   730     -0.112882  70 C  py              744      0.112882  71 C  py        
+   142      0.104155  16 C  py              156     -0.104155  17 C  py        
+
+ Vector  161  Occ=2.000000D+00  E=-4.747877D-01  Symmetry=b1g
+              MO Center= -3.4D-10, -1.6D-09,  3.4D-23, r^2= 5.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   276      0.145342  29 C  py              290      0.145342  30 C  py        
+   568     -0.145342  55 C  py              582     -0.145342  56 C  py        
+   304     -0.143252  31 C  py              318     -0.143252  32 C  py        
+   540      0.143252  53 C  py              554      0.143252  54 C  py        
+   230     -0.131671  24 C  py              244     -0.131671  25 C  py        
+
+ Vector  162  Occ=2.000000D+00  E=-4.703498D-01  Symmetry=b2u
+              MO Center=  4.8D-10,  1.4D-09,  2.9D-22, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    96      0.187078  11 N  py              762      0.187078  74 N  py        
+    68      0.132358   9 C  py               82      0.132358  10 C  py        
+   776      0.132358  75 C  py              790      0.132358  76 C  py        
+    40     -0.122184   7 C  py               54     -0.122184   8 C  py        
+   804     -0.122184  77 C  py              818     -0.122184  78 C  py        
+
+ Vector  163  Occ=2.000000D+00  E=-4.702627D-01  Symmetry=b1g
+              MO Center= -3.5D-11,  1.2D-09,  2.5D-22, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    96      0.187031  11 N  py              762     -0.187031  74 N  py        
+    68      0.132330   9 C  py               82      0.132330  10 C  py        
+   776     -0.132330  75 C  py              790     -0.132330  76 C  py        
+    40     -0.122205   7 C  py               54     -0.122205   8 C  py        
+   804      0.122205  77 C  py              818      0.122205  78 C  py        
+
+ Vector  164  Occ=2.000000D+00  E=-4.639875D-01  Symmetry=au
+              MO Center=  6.9D-10, -1.6D-11,  3.8D-13, r^2= 2.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   365      0.198983  37 N  pz              379     -0.198983  38 N  pz        
+   481     -0.198983  47 N  pz              495      0.198983  48 N  pz        
+   337      0.129386  35 C  pz              351     -0.129386  36 C  pz        
+   509     -0.129386  49 C  pz              523      0.129386  50 C  pz        
+   369      0.123955  37 N  pz              383     -0.123955  38 N  pz        
+
+ Vector  165  Occ=2.000000D+00  E=-4.597646D-01  Symmetry=b1g
+              MO Center=  3.5D-11,  1.6D-10,  3.9D-13, r^2= 1.2D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.173622   3 C  px               21     -0.173622   4 C  px        
+   835      0.173622  81 C  px              849     -0.173622  82 C  px        
+    39     -0.146753   7 C  px               53      0.146753   8 C  px        
+   803     -0.146753  77 C  px              817      0.146753  78 C  px        
+    40      0.120799   7 C  py               54      0.120799   8 C  py        
+
+ Vector  166  Occ=2.000000D+00  E=-4.597645D-01  Symmetry=b2u
+              MO Center= -8.8D-11,  1.6D-10,  3.0D-22, r^2= 1.2D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.173618   3 C  px               21     -0.173618   4 C  px        
+   835     -0.173618  81 C  px              849      0.173618  82 C  px        
+    39     -0.146743   7 C  px               53      0.146743   8 C  px        
+   803      0.146743  77 C  px              817     -0.146743  78 C  px        
+    40      0.120817   7 C  py               54      0.120817   8 C  py        
+
+ Vector  167  Occ=2.000000D+00  E=-4.379279D-01  Symmetry=b3g
+              MO Center= -4.0D-09, -1.1D-10,  3.9D-13, r^2= 6.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    69      0.127648   9 C  pz               83     -0.127648  10 C  pz        
+   777      0.127648  75 C  pz              791     -0.127648  76 C  pz        
+   277     -0.123036  29 C  pz              291      0.123036  30 C  pz        
+   569     -0.123036  55 C  pz              583      0.123036  56 C  pz        
+   115      0.108903  14 C  pz              129     -0.108903  15 C  pz        
+
+ Vector  168  Occ=2.000000D+00  E=-4.331582D-01  Symmetry=b1g
+              MO Center=  9.5D-09, -1.6D-11,  3.6D-12, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   364      0.272115  37 N  py              378      0.272115  38 N  py        
+   480     -0.272115  47 N  py              494     -0.272115  48 N  py        
+   368      0.201648  37 N  py              382      0.201648  38 N  py        
+   484     -0.201648  47 N  py              498     -0.201648  48 N  py        
+   394      0.120716  39 C  s               408     -0.120716  40 C  s         
+
+ Vector  169  Occ=2.000000D+00  E=-4.315913D-01  Symmetry=au
+              MO Center=  3.4D-09, -9.7D-11, -3.8D-12, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   365      0.133778  37 N  pz              379     -0.133778  38 N  pz        
+   481     -0.133778  47 N  pz              495      0.133778  48 N  pz        
+    69      0.131532   9 C  pz               83     -0.131532  10 C  pz        
+   777     -0.131532  75 C  pz              791      0.131532  76 C  pz        
+   231     -0.106177  24 C  pz              245      0.106177  25 C  pz        
+
+ Vector  170  Occ=2.000000D+00  E=-4.305842D-01  Symmetry=b2u
+              MO Center= -9.6D-09, -1.6D-11, -2.7D-13, r^2= 9.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   364      0.273714  37 N  py              378      0.273714  38 N  py        
+   480      0.273714  47 N  py              494      0.273714  48 N  py        
+   368      0.199151  37 N  py              382      0.199151  38 N  py        
+   484      0.199151  47 N  py              498      0.199151  48 N  py        
+   338      0.121053  35 C  s               352     -0.121053  36 C  s         
+
+ Vector  171  Occ=2.000000D+00  E=-4.227221D-01  Symmetry=b1u
+              MO Center= -2.2D-10, -2.2D-11, -3.4D-13, r^2= 2.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   337     -0.160688  35 C  pz              351     -0.160688  36 C  pz        
+   509     -0.160688  49 C  pz              523     -0.160688  50 C  pz        
+   263      0.149285  28 N  pz              597      0.149285  57 N  pz        
+   423      0.142709  42 C  pz              437      0.142709  43 C  pz        
+   365     -0.113445  37 N  pz              379     -0.113445  38 N  pz        
+
+ Vector  172  Occ=2.000000D+00  E=-3.974136D-01  Symmetry=ag
+              MO Center= -1.2D-10,  2.7D-11,  4.0D-13, r^2= 2.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   261      0.324178  28 N  px              595     -0.324178  57 N  px        
+   265      0.241733  28 N  px              599     -0.241733  57 N  px        
+   338     -0.149290  35 C  s               352     -0.149290  36 C  s         
+   510     -0.149290  49 C  s               524     -0.149290  50 C  s         
+   364      0.126703  37 N  py              378     -0.126703  38 N  py        
+
+ Vector  173  Occ=2.000000D+00  E=-3.948183D-01  Symmetry=b3u
+              MO Center= -1.1D-09,  3.7D-11, -1.8D-13, r^2= 2.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   261      0.321475  28 N  px              595      0.321475  57 N  px        
+   265      0.240957  28 N  px              599      0.240957  57 N  px        
+   338     -0.142636  35 C  s               352     -0.142636  36 C  s         
+   510      0.142636  49 C  s               524      0.142636  50 C  s         
+   364      0.128921  37 N  py              378     -0.128921  38 N  py        
+
+ Vector  174  Occ=2.000000D+00  E=-3.862128D-01  Symmetry=b2g
+              MO Center=  2.1D-10,  1.1D-10,  1.2D-12, r^2= 7.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   115      0.144785  14 C  pz              129      0.144785  15 C  pz        
+   231     -0.145163  24 C  pz              245     -0.145163  25 C  pz        
+   615      0.145163  60 C  pz              629      0.145163  61 C  pz        
+   731     -0.144785  70 C  pz              745     -0.144785  71 C  pz        
+    69      0.109172   9 C  pz               83      0.109172  10 C  pz        
+
+ Vector  175  Occ=2.000000D+00  E=-3.842024D-01  Symmetry=b3g
+              MO Center= -1.2D-10, -2.8D-11, -7.0D-14, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   305      0.133525  31 C  pz              319     -0.133525  32 C  pz        
+   541      0.133525  53 C  pz              555     -0.133525  54 C  pz        
+    41      0.129603   7 C  pz               55     -0.129603   8 C  pz        
+   805      0.129603  77 C  pz              819     -0.129603  78 C  pz        
+    69      0.122961   9 C  pz               83     -0.122961  10 C  pz        
+
+ Vector  176  Occ=2.000000D+00  E=-3.824461D-01  Symmetry=b1u
+              MO Center= -3.2D-10,  1.0D-10,  1.4D-13, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   263      0.160884  28 N  pz              597      0.160884  57 N  pz        
+   231     -0.138662  24 C  pz              245     -0.138662  25 C  pz        
+   615     -0.138662  60 C  pz              629     -0.138662  61 C  pz        
+   115      0.135584  14 C  pz              129      0.135584  15 C  pz        
+   731      0.135584  70 C  pz              745      0.135584  71 C  pz        
+
+ Vector  177  Occ=2.000000D+00  E=-3.755105D-01  Symmetry=au
+              MO Center=  4.6D-10, -8.0D-12,  2.1D-14, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    41      0.129393   7 C  pz               55     -0.129393   8 C  pz        
+   305      0.128750  31 C  pz              319     -0.128750  32 C  pz        
+   541     -0.128750  53 C  pz              555      0.128750  54 C  pz        
+   805     -0.129393  77 C  pz              819      0.129393  78 C  pz        
+   277      0.126685  29 C  pz              291     -0.126685  30 C  pz        
+
+ Vector  178  Occ=2.000000D+00  E=-3.731246D-01  Symmetry=b3u
+              MO Center= -8.9D-11,  5.1D-12, -6.1D-13, r^2= 9.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95      0.349110  11 N  px              761      0.349110  74 N  px        
+    99      0.252260  11 N  px              765      0.252260  74 N  px        
+    98      0.151576  11 N  s               764     -0.151576  74 N  s         
+    39     -0.121587   7 C  px               53     -0.121587   8 C  px        
+   803     -0.121587  77 C  px              817     -0.121587  78 C  px        
+
+ Vector  179  Occ=2.000000D+00  E=-3.731229D-01  Symmetry=ag
+              MO Center= -8.6D-11, -1.7D-12,  1.3D-12, r^2= 9.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95      0.349099  11 N  px              761     -0.349099  74 N  px        
+    99      0.252202  11 N  px              765     -0.252202  74 N  px        
+    98      0.151617  11 N  s               764      0.151617  74 N  s         
+    39     -0.121586   7 C  px               53     -0.121586   8 C  px        
+   803      0.121586  77 C  px              817      0.121586  78 C  px        
+
+ Vector  180  Occ=2.000000D+00  E=-3.696114D-01  Symmetry=b2g
+              MO Center= -8.0D-09, -1.8D-09,  1.8D-12, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   175      0.189401  20 N  pz              189      0.189401  21 N  pz        
+   671     -0.189401  64 N  pz              685     -0.189401  65 N  pz        
+   143     -0.168995  16 C  pz              157     -0.168995  17 C  pz        
+   703      0.168995  68 C  pz              717      0.168995  69 C  pz        
+   203     -0.164146  22 C  pz              217     -0.164146  23 C  pz        
+
+ Vector  181  Occ=2.000000D+00  E=-3.690800D-01  Symmetry=b1u
+              MO Center=  7.9D-09,  2.2D-12, -5.3D-13, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   175      0.191811  20 N  pz              189      0.191811  21 N  pz        
+   671      0.191811  64 N  pz              685      0.191811  65 N  pz        
+   143     -0.171882  16 C  pz              157     -0.171882  17 C  pz        
+   703     -0.171882  68 C  pz              717     -0.171882  69 C  pz        
+   203     -0.158312  22 C  pz              217     -0.158312  23 C  pz        
+
+ Vector  182  Occ=2.000000D+00  E=-3.681717D-01  Symmetry=b3g
+              MO Center= -6.8D-09, -7.1D-13, -3.9D-14, r^2= 7.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   175      0.196037  20 N  pz              189     -0.196037  21 N  pz        
+   671      0.196037  64 N  pz              685     -0.196037  65 N  pz        
+   143     -0.167757  16 C  pz              157      0.167757  17 C  pz        
+   703     -0.167757  68 C  pz              717      0.167757  69 C  pz        
+   203     -0.165498  22 C  pz              217      0.165498  23 C  pz        
+
+ Vector  183  Occ=2.000000D+00  E=-3.678460D-01  Symmetry=au
+              MO Center=  6.7D-09,  1.7D-09,  6.2D-13, r^2= 7.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   175      0.206287  20 N  pz              189     -0.206287  21 N  pz        
+   671     -0.206287  64 N  pz              685      0.206287  65 N  pz        
+   179      0.164069  20 N  pz              193     -0.164069  21 N  pz        
+   675     -0.164069  64 N  pz              689      0.164069  65 N  pz        
+   143     -0.155804  16 C  pz              157      0.155804  17 C  pz        
+
+ Vector  184  Occ=2.000000D+00  E=-3.477507D-01  Symmetry=b3u
+              MO Center= -9.9D-12,  1.9D-11, -5.1D-13, r^2= 1.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   364      0.214544  37 N  py              378     -0.214544  38 N  py        
+   480     -0.214544  47 N  py              494      0.214544  48 N  py        
+   368      0.170930  37 N  py              382     -0.170930  38 N  py        
+   484     -0.170930  47 N  py              498      0.170930  48 N  py        
+   336     -0.161394  35 C  py              350      0.161394  36 C  py        
+
+ Vector  185  Occ=2.000000D+00  E=-3.471145D-01  Symmetry=ag
+              MO Center=  7.8D-10,  1.4D-11, -6.7D-13, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   364      0.211301  37 N  py              378     -0.211301  38 N  py        
+   480      0.211301  47 N  py              494     -0.211301  48 N  py        
+   368      0.169688  37 N  py              382     -0.169688  38 N  py        
+   484      0.169688  47 N  py              498     -0.169688  48 N  py        
+   336     -0.154258  35 C  py              350      0.154258  36 C  py        
+
+ Vector  186  Occ=2.000000D+00  E=-3.423127D-01  Symmetry=b2g
+              MO Center=  1.4D-08,  1.1D-11, -1.6D-12, r^2= 1.2D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    97     -0.247036  11 N  pz              763      0.247036  74 N  pz        
+     9      0.225783   3 C  pz               23      0.225783   4 C  pz        
+   837     -0.225783  81 C  pz              851     -0.225783  82 C  pz        
+   101     -0.186519  11 N  pz              767      0.186519  74 N  pz        
+    13      0.167336   3 C  pz               27      0.167336   4 C  pz        
+
+ Vector  187  Occ=2.000000D+00  E=-3.420596D-01  Symmetry=b1u
+              MO Center= -1.3D-08,  1.1D-11,  1.7D-14, r^2= 1.2D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    97      0.252027  11 N  pz              763      0.252027  74 N  pz        
+     9     -0.226899   3 C  pz               23     -0.226899   4 C  pz        
+   837     -0.226899  81 C  pz              851     -0.226899  82 C  pz        
+   101      0.190134  11 N  pz              767      0.190134  74 N  pz        
+    13     -0.168363   3 C  pz               27     -0.168363   4 C  pz        
+
+ Vector  188  Occ=2.000000D+00  E=-3.351567D-01  Symmetry=b2g
+              MO Center= -3.0D-09,  6.9D-10, -7.9D-11, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   393      0.222202  39 C  pz              407      0.222202  40 C  pz        
+   453     -0.222202  45 C  pz              467     -0.222202  46 C  pz        
+   337     -0.177905  35 C  pz              351     -0.177905  36 C  pz        
+   509      0.177905  49 C  pz              523      0.177905  50 C  pz        
+   263      0.174925  28 N  pz              597     -0.174925  57 N  pz        
+
+ Vector  189  Occ=2.000000D+00  E=-3.239587D-01  Symmetry=b3g
+              MO Center= -5.6D-10, -2.4D-11, -1.2D-12, r^2= 2.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   423      0.275351  42 C  pz              437     -0.275351  43 C  pz        
+   427      0.209724  42 C  pz              441     -0.209724  43 C  pz        
+   365     -0.137336  37 N  pz              379      0.137336  38 N  pz        
+   481     -0.137336  47 N  pz              495      0.137336  48 N  pz        
+   393      0.104229  39 C  pz              407     -0.104229  40 C  pz        
+
+ Vector  190  Occ=2.000000D+00  E=-2.656472D-01  Symmetry=b1u
+              MO Center= -4.2D-11,  2.8D-11, -4.4D-13, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   277      0.167513  29 C  pz              291      0.167513  30 C  pz        
+   569      0.167513  55 C  pz              583      0.167513  56 C  pz        
+   263     -0.160111  28 N  pz              597     -0.160111  57 N  pz        
+    69      0.155349   9 C  pz               83      0.155349  10 C  pz        
+   777      0.155349  75 C  pz              791      0.155349  76 C  pz        
+
+ Vector  191  Occ=2.000000D+00  E=-2.652502D-01  Symmetry=b2g
+              MO Center=  1.7D-11,  7.3D-11, -1.3D-12, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   277      0.168446  29 C  pz              291      0.168446  30 C  pz        
+   569     -0.168446  55 C  pz              583     -0.168446  56 C  pz        
+    69      0.156094   9 C  pz               83      0.156094  10 C  pz        
+   777     -0.156094  75 C  pz              791     -0.156094  76 C  pz        
+   263     -0.150643  28 N  pz              597      0.150643  57 N  pz        
+
+ Vector  192  Occ=2.000000D+00  E=-2.621464D-01  Symmetry=au
+              MO Center=  1.0D-10, -4.9D-10,  6.9D-14, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    41      0.147528   7 C  pz               55     -0.147528   8 C  pz        
+   805     -0.147528  77 C  pz              819      0.147528  78 C  pz        
+   115     -0.142010  14 C  pz              129      0.142010  15 C  pz        
+   731      0.142010  70 C  pz              745     -0.142010  71 C  pz        
+   305     -0.138049  31 C  pz              319      0.138049  32 C  pz        
+
+ Vector  193  Occ=2.000000D+00  E=-2.548071D-01  Symmetry=b3g
+              MO Center=  1.2D-11, -2.7D-11,  4.2D-14, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    41      0.139683   7 C  pz               55     -0.139683   8 C  pz        
+   805      0.139683  77 C  pz              819     -0.139683  78 C  pz        
+   115     -0.137498  14 C  pz              129      0.137498  15 C  pz        
+   305     -0.137485  31 C  pz              319      0.137485  32 C  pz        
+   541     -0.137485  53 C  pz              555      0.137485  54 C  pz        
+
+ Vector  194  Occ=0.000000D+00  E=-5.481657D-02  Symmetry=b1u
+              MO Center=  7.8D-08, -4.5D-09, -6.6D-11, r^2= 4.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   263      0.185956  28 N  pz              597      0.185956  57 N  pz        
+   267      0.184569  28 N  pz              601      0.184569  57 N  pz        
+   365      0.151836  37 N  pz              379      0.151836  38 N  pz        
+   481      0.151836  47 N  pz              495      0.151836  48 N  pz        
+   427     -0.144843  42 C  pz              441     -0.144843  43 C  pz        
+
+ Vector  195  Occ=0.000000D+00  E=-4.293112D-02  Symmetry=b2g
+              MO Center= -6.8D-08, -1.2D-13,  6.1D-14, r^2= 7.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   267      0.149679  28 N  pz              601     -0.149679  57 N  pz        
+   263      0.148909  28 N  pz              597     -0.148909  57 N  pz        
+    73      0.143736   9 C  pz               87      0.143736  10 C  pz        
+   781     -0.143736  75 C  pz              795     -0.143736  76 C  pz        
+    69      0.140687   9 C  pz               83      0.140687  10 C  pz        
+
+ Vector  196  Occ=0.000000D+00  E=-3.956411D-02  Symmetry=au
+              MO Center=  1.1D-07,  2.3D-09, -5.3D-10, r^2= 6.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   179      0.123988  20 N  pz              193     -0.123988  21 N  pz        
+   675     -0.123988  64 N  pz              689      0.123988  65 N  pz        
+   305      0.120606  31 C  pz              319     -0.120606  32 C  pz        
+   541     -0.120606  53 C  pz              555      0.120606  54 C  pz        
+   309      0.115599  31 C  pz              323     -0.115599  32 C  pz        
+
+ Vector  197  Occ=0.000000D+00  E=-3.052612D-02  Symmetry=b3g
+              MO Center= -1.2D-07, -4.5D-10, -4.1D-13, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   305      0.137328  31 C  pz              309      0.136900  31 C  pz        
+   319     -0.137328  32 C  pz              323     -0.136900  32 C  pz        
+   541      0.137328  53 C  pz              545      0.136900  53 C  pz        
+   555     -0.137328  54 C  pz              559     -0.136900  54 C  pz        
+   179      0.130514  20 N  pz              193     -0.130514  21 N  pz        
+
+ Vector  198  Occ=0.000000D+00  E=-2.728752D-02  Symmetry=b1u
+              MO Center=  1.6D-09, -5.9D-11, -4.6D-13, r^2= 4.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   427     -0.152845  42 C  pz              441     -0.152845  43 C  pz        
+   369      0.149000  37 N  pz              383      0.149000  38 N  pz        
+   423     -0.149286  42 C  pz              437     -0.149286  43 C  pz        
+   485      0.149000  47 N  pz              499      0.149000  48 N  pz        
+   365      0.144572  37 N  pz              379      0.144572  38 N  pz        
+
+ Vector  199  Occ=0.000000D+00  E= 2.128869D-02  Symmetry=b2g
+              MO Center= -8.0D-09, -8.4D-10,  2.4D-13, r^2= 1.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   369      0.265920  37 N  pz              383      0.265920  38 N  pz        
+   485     -0.265920  47 N  pz              499     -0.265920  48 N  pz        
+   365      0.249515  37 N  pz              379      0.249515  38 N  pz        
+   481     -0.249515  47 N  pz              495     -0.249515  48 N  pz        
+   341     -0.143103  35 C  pz              355     -0.143103  36 C  pz        
+
+ Vector  200  Occ=0.000000D+00  E= 3.759690D-02  Symmetry=au
+              MO Center= -3.3D-12, -5.1D-10, -6.0D-15, r^2= 5.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   397      0.197409  39 C  pz              411     -0.197409  40 C  pz        
+   457     -0.197409  45 C  pz              471      0.197409  46 C  pz        
+   393      0.173601  39 C  pz              407     -0.173601  40 C  pz        
+   453     -0.173601  45 C  pz              467      0.173601  46 C  pz        
+   341     -0.162925  35 C  pz              355      0.162925  36 C  pz        
+
+ Vector  201  Occ=0.000000D+00  E= 5.763363D-02  Symmetry=b3g
+              MO Center=  7.6D-09,  4.7D-09, -8.8D-14, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   207     -0.163796  22 C  pz              221      0.163796  23 C  pz        
+   647     -0.163796  62 C  pz              661      0.163796  63 C  pz        
+   147      0.154504  16 C  pz              161     -0.154504  17 C  pz        
+   707      0.154504  68 C  pz              721     -0.154504  69 C  pz        
+    13      0.151750   3 C  pz               27     -0.151750   4 C  pz        
+
+ Vector  202  Occ=0.000000D+00  E= 8.949572D-02  Symmetry=au
+              MO Center= -3.4D-12,  2.8D-10,  5.4D-13, r^2= 4.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   397      0.247815  39 C  pz              411     -0.247815  40 C  pz        
+   457     -0.247815  45 C  pz              471      0.247815  46 C  pz        
+   393      0.207737  39 C  pz              407     -0.207737  40 C  pz        
+   453     -0.207737  45 C  pz              467      0.207737  46 C  pz        
+   309      0.173442  31 C  pz              323     -0.173442  32 C  pz        
+
+ Vector  203  Occ=0.000000D+00  E= 9.323829D-02  Symmetry=b1u
+              MO Center=  1.9D-10, -1.6D-11,  3.0D-13, r^2= 6.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   427      0.451477  42 C  pz              441      0.451477  43 C  pz        
+   423      0.296500  42 C  pz              437      0.296500  43 C  pz        
+   397     -0.272209  39 C  pz              411     -0.272209  40 C  pz        
+   457     -0.272209  45 C  pz              471     -0.272209  46 C  pz        
+   393     -0.191234  39 C  pz              407     -0.191234  40 C  pz        
+
+ Vector  204  Occ=0.000000D+00  E= 1.255407D-01  Symmetry=b1u
+              MO Center=  4.2D-08, -2.1D-10, -5.2D-13, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   235      0.204369  24 C  pz              249      0.204369  25 C  pz        
+   619      0.204369  60 C  pz              633      0.204369  61 C  pz        
+   119      0.202504  14 C  pz              133      0.202504  15 C  pz        
+   735      0.202504  70 C  pz              749      0.202504  71 C  pz        
+   179     -0.194070  20 N  pz              193     -0.194070  21 N  pz        
+
+ Vector  205  Occ=0.000000D+00  E= 1.257336D-01  Symmetry=b2g
+              MO Center= -4.3D-08, -2.0D-09, -1.5D-12, r^2= 6.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   119      0.204350  14 C  pz              133      0.204350  15 C  pz        
+   235      0.205265  24 C  pz              249      0.205265  25 C  pz        
+   619     -0.205265  60 C  pz              633     -0.205265  61 C  pz        
+   735     -0.204350  70 C  pz              749     -0.204350  71 C  pz        
+   179     -0.195295  20 N  pz              193     -0.195295  21 N  pz        
+
+ Vector  206  Occ=0.000000D+00  E= 1.533137D-01  Symmetry=b1u
+              MO Center=  6.8D-09, -1.7D-09,  6.0D-13, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   207     -0.292921  22 C  pz              221     -0.292921  23 C  pz        
+   647     -0.292921  62 C  pz              661     -0.292921  63 C  pz        
+   147      0.290965  16 C  pz              161      0.290965  17 C  pz        
+   707      0.290965  68 C  pz              721      0.290965  69 C  pz        
+   143      0.170927  16 C  pz              157      0.170927  17 C  pz        
+
+ Vector  207  Occ=0.000000D+00  E= 1.534959D-01  Symmetry=b2g
+              MO Center= -6.7D-09, -5.7D-10,  4.6D-13, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   207     -0.294114  22 C  pz              221     -0.294114  23 C  pz        
+   647      0.294114  62 C  pz              661      0.294114  63 C  pz        
+   147      0.290439  16 C  pz              161      0.290439  17 C  pz        
+   707     -0.290439  68 C  pz              721     -0.290439  69 C  pz        
+   203     -0.171797  22 C  pz              217     -0.171797  23 C  pz        
+
+ Vector  208  Occ=0.000000D+00  E= 1.535095D-01  Symmetry=b3g
+              MO Center=  7.5D-10,  1.5D-09,  1.0D-11, r^2= 9.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.320884   3 C  pz               27     -0.320884   4 C  pz        
+   841      0.320884  81 C  pz              855     -0.320884  82 C  pz        
+     9      0.192869   3 C  pz               23     -0.192869   4 C  pz        
+   837      0.192869  81 C  pz              851     -0.192869  82 C  pz        
+   119      0.177316  14 C  pz              133     -0.177316  15 C  pz        
+
+ Vector  209  Occ=0.000000D+00  E= 1.584247D-01  Symmetry=au
+              MO Center= -1.3D-09,  4.5D-10,  4.9D-12, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.358251   3 C  pz               27     -0.358251   4 C  pz        
+   841     -0.358251  81 C  pz              855      0.358251  82 C  pz        
+     9      0.214086   3 C  pz               23     -0.214086   4 C  pz        
+   837     -0.214086  81 C  pz              851      0.214086  82 C  pz        
+   147     -0.202198  16 C  pz              161      0.202198  17 C  pz        
+
+ Vector  210  Occ=0.000000D+00  E= 1.695843D-01  Symmetry=b3g
+              MO Center=  1.3D-09, -8.7D-11,  1.4D-12, r^2= 5.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   207      0.251065  22 C  pz              221     -0.251065  23 C  pz        
+   647      0.251065  62 C  pz              661     -0.251065  63 C  pz        
+   147     -0.219571  16 C  pz              161      0.219571  17 C  pz        
+   707     -0.219571  68 C  pz              721      0.219571  69 C  pz        
+   341     -0.215659  35 C  pz              355      0.215659  36 C  pz        
+
+ Vector  211  Occ=0.000000D+00  E= 1.769950D-01  Symmetry=ag
+              MO Center= -6.8D-12,  4.0D-12,  3.2D-14, r^2= 8.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   168      0.486732  18 H  s               170      0.486732  19 H  s         
+   696      0.486732  66 H  s               698      0.486732  67 H  s         
+    34      0.351425   5 H  s                36      0.351425   6 H  s         
+   830      0.351425  79 H  s               832      0.351425  80 H  s         
+   176     -0.334952  20 N  s               190     -0.334952  21 N  s         
+
+ Vector  212  Occ=0.000000D+00  E= 1.770616D-01  Symmetry=b3u
+              MO Center= -4.7D-12, -1.6D-11, -4.8D-13, r^2= 8.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   168      0.483026  18 H  s               170      0.483026  19 H  s         
+   696     -0.483026  66 H  s               698     -0.483026  67 H  s         
+    34      0.354505   5 H  s                36      0.354505   6 H  s         
+   830     -0.354505  79 H  s               832     -0.354505  80 H  s         
+   176     -0.333139  20 N  s               190     -0.333139  21 N  s         
+
+ Vector  213  Occ=0.000000D+00  E= 1.913948D-01  Symmetry=au
+              MO Center= -2.0D-09,  4.3D-10,  3.4D-12, r^2= 5.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   235      0.328762  24 C  pz              249     -0.328762  25 C  pz        
+   619     -0.328762  60 C  pz              633      0.328762  61 C  pz        
+   207     -0.288968  22 C  pz              221      0.288968  23 C  pz        
+   647      0.288968  62 C  pz              661     -0.288968  63 C  pz        
+   281     -0.261766  29 C  pz              295      0.261766  30 C  pz        
+
+ Vector  214  Occ=0.000000D+00  E= 1.953156D-01  Symmetry=ag
+              MO Center=  1.1D-07,  7.3D-09,  4.8D-12, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.470741   5 H  s                36      0.470741   6 H  s         
+   830      0.470741  79 H  s               832      0.470741  80 H  s         
+   418     -0.425517  41 H  s               448     -0.425517  44 H  s         
+   168     -0.416642  18 H  s               170     -0.416642  19 H  s         
+   696     -0.416642  66 H  s               698     -0.416642  67 H  s         
+
+ Vector  215  Occ=0.000000D+00  E= 1.978269D-01  Symmetry=b3u
+              MO Center= -1.1D-07, -3.7D-12, -1.2D-13, r^2= 9.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.586257   5 H  s                36      0.586257   6 H  s         
+   830     -0.586257  79 H  s               832     -0.586257  80 H  s         
+   168     -0.469040  18 H  s               170     -0.469040  19 H  s         
+   696      0.469040  66 H  s               698      0.469040  67 H  s         
+    70     -0.444963   9 C  s                84     -0.444963  10 C  s         
+
+ Vector  216  Occ=0.000000D+00  E= 1.991850D-01  Symmetry=b2u
+              MO Center= -8.7D-13, -8.1D-09,  3.2D-13, r^2= 8.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.510270   5 H  s                36     -0.510270   6 H  s         
+   830      0.510270  79 H  s               832     -0.510270  80 H  s         
+   330      0.482281  33 H  s               332     -0.482281  34 H  s         
+   534      0.482281  51 H  s               536     -0.482281  52 H  s         
+   108      0.450041  12 H  s               110     -0.450041  13 H  s         
+
+ Vector  217  Occ=0.000000D+00  E= 1.993210D-01  Symmetry=b1g
+              MO Center= -3.2D-12,  2.5D-12,  2.1D-12, r^2= 8.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.514410   5 H  s                36     -0.514410   6 H  s         
+   830     -0.514410  79 H  s               832      0.514410  80 H  s         
+   330      0.477647  33 H  s               332     -0.477647  34 H  s         
+   534     -0.477647  51 H  s               536      0.477647  52 H  s         
+   108      0.453333  12 H  s               110     -0.453333  13 H  s         
+
+ Vector  218  Occ=0.000000D+00  E= 2.057280D-01  Symmetry=ag
+              MO Center= -1.7D-11, -2.0D-12,  6.6D-13, r^2= 6.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   418      0.665030  41 H  s               448      0.665030  44 H  s         
+    34      0.461209   5 H  s                36      0.461209   6 H  s         
+   830      0.461209  79 H  s               832      0.461209  80 H  s         
+   330     -0.430204  33 H  s               332     -0.430204  34 H  s         
+   534     -0.430204  51 H  s               536     -0.430204  52 H  s         
+
+ Vector  219  Occ=0.000000D+00  E= 2.107305D-01  Symmetry=b3g
+              MO Center=  1.5D-09,  7.8D-10, -8.8D-14, r^2= 6.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   281      0.236872  29 C  pz              295     -0.236872  30 C  pz        
+   573      0.236872  55 C  pz              587     -0.236872  56 C  pz        
+   235     -0.213582  24 C  pz              249      0.213582  25 C  pz        
+   619     -0.213582  60 C  pz              633      0.213582  61 C  pz        
+   309     -0.210553  31 C  pz              323      0.210553  32 C  pz        
+
+ Vector  220  Occ=0.000000D+00  E= 2.113887D-01  Symmetry=b3u
+              MO Center= -1.7D-09, -7.7D-12,  2.4D-13, r^2= 6.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   330      0.735420  33 H  s               332      0.735420  34 H  s         
+   534     -0.735420  51 H  s               536     -0.735420  52 H  s         
+   279     -0.401628  29 C  px              293     -0.401628  30 C  px        
+   571     -0.401628  55 C  px              585     -0.401628  56 C  px        
+   256      0.396247  26 H  s               258      0.396247  27 H  s         
+
+ Vector  221  Occ=0.000000D+00  E= 2.185076D-01  Symmetry=ag
+              MO Center= -8.8D-11, -3.9D-09,  3.0D-13, r^2= 3.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   418      0.876159  41 H  s               448      0.876159  44 H  s         
+   330      0.516689  33 H  s               332      0.516689  34 H  s         
+   534      0.516689  51 H  s               536      0.516689  52 H  s         
+   424     -0.499615  42 C  s               438     -0.499615  43 C  s         
+   426      0.481725  42 C  py              440     -0.481725  43 C  py        
+
+ Vector  222  Occ=0.000000D+00  E= 2.185464D-01  Symmetry=au
+              MO Center=  5.2D-13,  8.0D-11,  4.4D-13, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    73      0.335050   9 C  pz               87     -0.335050  10 C  pz        
+   781     -0.335050  75 C  pz              795      0.335050  76 C  pz        
+   119     -0.310067  14 C  pz              133      0.310067  15 C  pz        
+   735      0.310067  70 C  pz              749     -0.310067  71 C  pz        
+    45     -0.299584   7 C  pz               59      0.299584   8 C  pz        
+
+ Vector  223  Occ=0.000000D+00  E= 2.225743D-01  Symmetry=b3g
+              MO Center=  5.6D-10,  6.3D-10, -4.4D-12, r^2= 7.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    73      0.270116   9 C  pz               87     -0.270116  10 C  pz        
+   781      0.270116  75 C  pz              795     -0.270116  76 C  pz        
+   119     -0.257667  14 C  pz              133      0.257667  15 C  pz        
+   735     -0.257667  70 C  pz              749      0.257667  71 C  pz        
+    45     -0.234126   7 C  pz               59      0.234126   8 C  pz        
+
+ Vector  224  Occ=0.000000D+00  E= 2.259815D-01  Symmetry=b2u
+              MO Center=  1.6D-11,  3.4D-09,  4.9D-13, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   418      0.883309  41 H  s               448     -0.883309  44 H  s         
+   426      0.859713  42 C  py              440      0.859713  43 C  py        
+    34     -0.594804   5 H  s                36      0.594804   6 H  s         
+   830     -0.594804  79 H  s               832      0.594804  80 H  s         
+   330      0.554075  33 H  s               332     -0.554075  34 H  s         
+
+ Vector  225  Occ=0.000000D+00  E= 2.274773D-01  Symmetry=b1g
+              MO Center=  1.5D-12,  1.0D-12, -5.3D-13, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.697832   5 H  s                36     -0.697832   6 H  s         
+   830     -0.697832  79 H  s               832      0.697832  80 H  s         
+   330     -0.567386  33 H  s               332      0.567386  34 H  s         
+   534      0.567386  51 H  s               536     -0.567386  52 H  s         
+   256     -0.474699  26 H  s               258      0.474699  27 H  s         
+
+ Vector  226  Occ=0.000000D+00  E= 2.313431D-01  Symmetry=b2u
+              MO Center=  4.7D-12,  4.8D-10,  2.4D-14, r^2= 4.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   418      1.372076  41 H  s               448     -1.372076  44 H  s         
+   426      1.299268  42 C  py              440      1.299268  43 C  py        
+   395     -0.774958  39 C  px              409      0.774958  40 C  px        
+   455      0.774958  45 C  px              469     -0.774958  46 C  px        
+   394     -0.620765  39 C  s               408      0.620765  40 C  s         
+
+ Vector  227  Occ=0.000000D+00  E= 2.339957D-01  Symmetry=b1u
+              MO Center=  3.6D-11, -3.1D-10, -1.0D-13, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      0.358968   7 C  pz               59      0.358968   8 C  pz        
+   809      0.358968  77 C  pz              823      0.358968  78 C  pz        
+    73     -0.335221   9 C  pz               87     -0.335221  10 C  pz        
+   781     -0.335221  75 C  pz              795     -0.335221  76 C  pz        
+   101     -0.310902  11 N  pz              767     -0.310902  74 N  pz        
+
+ Vector  228  Occ=0.000000D+00  E= 2.340171D-01  Symmetry=b2g
+              MO Center=  1.9D-11, -5.0D-11,  1.1D-13, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      0.361635   7 C  pz               59      0.361635   8 C  pz        
+   809     -0.361635  77 C  pz              823     -0.361635  78 C  pz        
+    73     -0.338177   9 C  pz               87     -0.338177  10 C  pz        
+   781      0.338177  75 C  pz              795      0.338177  76 C  pz        
+   101     -0.313285  11 N  pz              767      0.313285  74 N  pz        
+
+ Vector  229  Occ=0.000000D+00  E= 2.348046D-01  Symmetry=b3u
+              MO Center= -4.7D-10,  6.4D-13,  1.3D-13, r^2= 1.2D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   108      0.705269  12 H  s               110      0.705269  13 H  s         
+   756     -0.705269  72 H  s               758     -0.705269  73 H  s         
+     2     -0.609232   1 H  s                 4     -0.609232   2 H  s         
+   862      0.609232  83 H  s               864      0.609232  84 H  s         
+   144     -0.539858  16 C  s               158     -0.539858  17 C  s         
+
+ Vector  230  Occ=0.000000D+00  E= 2.351957D-01  Symmetry=ag
+              MO Center=  1.1D-13, -1.0D-12,  2.7D-13, r^2= 1.2D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   108      0.708617  12 H  s               110      0.708617  13 H  s         
+   756      0.708617  72 H  s               758      0.708617  73 H  s         
+     2     -0.601454   1 H  s                 4     -0.601454   2 H  s         
+   862     -0.601454  83 H  s               864     -0.601454  84 H  s         
+   144     -0.551166  16 C  s               158     -0.551166  17 C  s         
+
+ Vector  231  Occ=0.000000D+00  E= 2.366227D-01  Symmetry=b1g
+              MO Center=  8.2D-12,  1.5D-12,  3.4D-14, r^2= 8.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   108      0.684691  12 H  s               110     -0.684691  13 H  s         
+   756     -0.684691  72 H  s               758      0.684691  73 H  s         
+   144     -0.580663  16 C  s               158      0.580663  17 C  s         
+   704      0.580663  68 C  s               718     -0.580663  69 C  s         
+   330     -0.556143  33 H  s               332      0.556143  34 H  s         
+
+ Vector  232  Occ=0.000000D+00  E= 2.367330D-01  Symmetry=b1u
+              MO Center= -5.4D-09, -2.6D-10,  4.3D-12, r^2= 4.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   309     -0.351515  31 C  pz              323     -0.351515  32 C  pz        
+   545     -0.351515  53 C  pz              559     -0.351515  54 C  pz        
+   281      0.337004  29 C  pz              295      0.337004  30 C  pz        
+   573      0.337004  55 C  pz              587      0.337004  56 C  pz        
+   267      0.297575  28 N  pz              601      0.297575  57 N  pz        
+
+ Vector  233  Occ=0.000000D+00  E= 2.371572D-01  Symmetry=b2g
+              MO Center=  5.6D-09, -7.4D-11,  3.3D-12, r^2= 3.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   309     -0.355099  31 C  pz              323     -0.355099  32 C  pz        
+   545      0.355099  53 C  pz              559      0.355099  54 C  pz        
+   281      0.338536  29 C  pz              295      0.338536  30 C  pz        
+   573     -0.338536  55 C  pz              587     -0.338536  56 C  pz        
+   267      0.300133  28 N  pz              601     -0.300133  57 N  pz        
+
+ Vector  234  Occ=0.000000D+00  E= 2.371830D-01  Symmetry=b2u
+              MO Center=  1.3D-12,  4.8D-10, -4.7D-13, r^2= 7.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   108      0.657712  12 H  s               110     -0.657712  13 H  s         
+   756      0.657712  72 H  s               758     -0.657712  73 H  s         
+   144     -0.551555  16 C  s               158      0.551555  17 C  s         
+   704     -0.551555  68 C  s               718      0.551555  69 C  s         
+   330     -0.546644  33 H  s               332      0.546644  34 H  s         
+
+ Vector  235  Occ=0.000000D+00  E= 2.538492D-01  Symmetry=b3u
+              MO Center= -9.9D-12,  6.7D-12, -1.8D-12, r^2= 9.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   256      0.789959  26 H  s               258      0.789959  27 H  s         
+   608     -0.789959  58 H  s               610     -0.789959  59 H  s         
+   204     -0.588327  22 C  s               218     -0.588327  23 C  s         
+   644      0.588327  62 C  s               658      0.588327  63 C  s         
+     2      0.483208   1 H  s                 4      0.483208   2 H  s         
+
+ Vector  236  Occ=0.000000D+00  E= 2.542494D-01  Symmetry=ag
+              MO Center=  2.5D-12,  5.0D-12, -2.2D-12, r^2= 9.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   256      0.776609  26 H  s               258      0.776609  27 H  s         
+   608      0.776609  58 H  s               610      0.776609  59 H  s         
+   204     -0.600940  22 C  s               218     -0.600940  23 C  s         
+   644     -0.600940  62 C  s               658     -0.600940  63 C  s         
+     2      0.487401   1 H  s                 4      0.487401   2 H  s         
+
+ Vector  237  Occ=0.000000D+00  E= 2.604813D-01  Symmetry=b2u
+              MO Center=  2.7D-13,  1.4D-11,  2.4D-13, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   256      0.750937  26 H  s               258     -0.750937  27 H  s         
+   608      0.750937  58 H  s               610     -0.750937  59 H  s         
+     2      0.729522   1 H  s                 4     -0.729522   2 H  s         
+   862      0.729522  83 H  s               864     -0.729522  84 H  s         
+    11      0.540397   3 C  px               25     -0.540397   4 C  px        
+
+ Vector  238  Occ=0.000000D+00  E= 2.605557D-01  Symmetry=au
+              MO Center= -6.0D-10, -6.0D-11, -2.4D-10, r^2= 1.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   341      0.410291  35 C  pz              355     -0.410291  36 C  pz        
+   513     -0.410291  49 C  pz              527      0.410291  50 C  pz        
+   369     -0.264046  37 N  pz              383      0.264046  38 N  pz        
+   485      0.264046  47 N  pz              499     -0.264046  48 N  pz        
+   309     -0.255944  31 C  pz              323      0.255944  32 C  pz        
+
+ Vector  239  Occ=0.000000D+00  E= 2.607590D-01  Symmetry=b1g
+              MO Center=  3.4D-12, -9.2D-12,  2.4D-10, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   256      0.747650  26 H  s               258     -0.747650  27 H  s         
+   608     -0.747650  58 H  s               610      0.747650  59 H  s         
+     2      0.743897   1 H  s                 4     -0.743897   2 H  s         
+   862     -0.743897  83 H  s               864      0.743897  84 H  s         
+    11      0.546964   3 C  px               25     -0.546964   4 C  px        
+
+ Vector  240  Occ=0.000000D+00  E= 2.668050D-01  Symmetry=b3u
+              MO Center=  2.2D-10,  4.6D-12, -8.5D-13, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   108      0.813172  12 H  s               110      0.813172  13 H  s         
+   756     -0.813172  72 H  s               758     -0.813172  73 H  s         
+   256     -0.563189  26 H  s               258     -0.563189  27 H  s         
+   608      0.563189  58 H  s               610      0.563189  59 H  s         
+    10     -0.533792   3 C  s                24     -0.533792   4 C  s         
+
+ Vector  241  Occ=0.000000D+00  E= 2.670653D-01  Symmetry=ag
+              MO Center=  2.7D-13,  1.4D-11, -2.5D-13, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   108      0.800733  12 H  s               110      0.800733  13 H  s         
+   756      0.800733  72 H  s               758      0.800733  73 H  s         
+   256     -0.622532  26 H  s               258     -0.622532  27 H  s         
+   608     -0.622532  58 H  s               610     -0.622532  59 H  s         
+    10     -0.516143   3 C  s                24     -0.516143   4 C  s         
+
+ Vector  242  Occ=0.000000D+00  E= 2.685973D-01  Symmetry=b3u
+              MO Center=  1.9D-09,  5.8D-10,  2.4D-13, r^2= 2.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   366      0.880725  37 N  s               380      0.880725  38 N  s         
+   482     -0.880725  47 N  s               496     -0.880725  48 N  s         
+   232     -0.629094  24 C  s               246     -0.629094  25 C  s         
+   616      0.629094  60 C  s               630      0.629094  61 C  s         
+   339     -0.498240  35 C  px              353     -0.498240  36 C  px        
+
+ Vector  243  Occ=0.000000D+00  E= 2.726289D-01  Symmetry=b2u
+              MO Center=  2.9D-12,  2.0D-12,  2.6D-13, r^2= 1.3D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.813097   1 H  s                 4     -0.813097   2 H  s         
+   862      0.813097  83 H  s               864     -0.813097  84 H  s         
+    12      0.534012   3 C  py               26      0.534012   4 C  py        
+   840      0.534012  81 C  py              854      0.534012  82 C  py        
+   108      0.528710  12 H  s               110     -0.528710  13 H  s         
+
+ Vector  244  Occ=0.000000D+00  E= 2.727803D-01  Symmetry=b1g
+              MO Center=  6.1D-12, -7.5D-10,  3.7D-13, r^2= 1.3D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.799416   1 H  s                 4     -0.799416   2 H  s         
+   862     -0.799416  83 H  s               864      0.799416  84 H  s         
+   108      0.540373  12 H  s               110     -0.540373  13 H  s         
+   756     -0.540373  72 H  s               758      0.540373  73 H  s         
+    12      0.532507   3 C  py               26      0.532507   4 C  py        
+
+ Vector  245  Occ=0.000000D+00  E= 2.833188D-01  Symmetry=ag
+              MO Center=  7.6D-10, -1.2D-09,  5.0D-12, r^2= 2.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   366      1.011941  37 N  s               380      1.011941  38 N  s         
+   482      1.011941  47 N  s               496      1.011941  48 N  s         
+   232     -0.773190  24 C  s               246     -0.773190  25 C  s         
+   616     -0.773190  60 C  s               630     -0.773190  61 C  s         
+   418     -0.758015  41 H  s               448     -0.758015  44 H  s         
+
+ Vector  246  Occ=0.000000D+00  E= 2.956061D-01  Symmetry=b1g
+              MO Center=  1.2D-11,  6.3D-10,  6.2D-11, r^2= 4.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   232      0.820448  24 C  s               246     -0.820448  25 C  s         
+   616     -0.820448  60 C  s               630      0.820448  61 C  s         
+   116      0.751581  14 C  s               130     -0.751581  15 C  s         
+   732     -0.751581  70 C  s               746      0.751581  71 C  s         
+   394      0.747425  39 C  s               408     -0.747425  40 C  s         
+
+ Vector  247  Occ=0.000000D+00  E= 2.964687D-01  Symmetry=b2u
+              MO Center=  1.2D-11,  1.4D-09,  6.5D-13, r^2= 5.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   116      0.840090  14 C  s               130     -0.840090  15 C  s         
+   732      0.840090  70 C  s               746     -0.840090  71 C  s         
+   232      0.771930  24 C  s               246     -0.771930  25 C  s         
+   616      0.771930  60 C  s               630     -0.771930  61 C  s         
+   176     -0.643020  20 N  s               190      0.643020  21 N  s         
+
+ Vector  248  Occ=0.000000D+00  E= 3.028734D-01  Symmetry=b3g
+              MO Center=  1.6D-10,  1.1D-10, -1.7D-13, r^2= 7.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   397      0.470294  39 C  pz              411     -0.470294  40 C  pz        
+   457      0.470294  45 C  pz              471     -0.470294  46 C  pz        
+   427     -0.464678  42 C  pz              441      0.464678  43 C  pz        
+   393      0.301124  39 C  pz              407     -0.301124  40 C  pz        
+   453      0.301124  45 C  pz              467     -0.301124  46 C  pz        
+
+ Vector  249  Occ=0.000000D+00  E= 3.047687D-01  Symmetry=b3u
+              MO Center= -1.0D-10,  1.1D-11,  9.7D-13, r^2= 9.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      1.092785   7 C  s                56      1.092785   8 C  s         
+   806     -1.092785  77 C  s               820     -1.092785  78 C  s         
+   116     -0.966660  14 C  s               130     -0.966660  15 C  s         
+   732      0.966660  70 C  s               746      0.966660  71 C  s         
+   145     -0.571797  16 C  px              159     -0.571797  17 C  px        
+
+ Vector  250  Occ=0.000000D+00  E= 3.055036D-01  Symmetry=ag
+              MO Center=  3.3D-11, -5.9D-12, -2.5D-12, r^2= 9.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      1.127814   7 C  s                56      1.127814   8 C  s         
+   806      1.127814  77 C  s               820      1.127814  78 C  s         
+   116     -1.031781  14 C  s               130     -1.031781  15 C  s         
+   732     -1.031781  70 C  s               746     -1.031781  71 C  s         
+    72     -0.571617   9 C  py               86      0.571617  10 C  py        
+
+ Vector  251  Occ=0.000000D+00  E= 3.087009D-01  Symmetry=b1g
+              MO Center=  1.0D-11, -2.0D-11, -3.8D-12, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   116      0.913539  14 C  s               130     -0.913539  15 C  s         
+   732     -0.913539  70 C  s               746      0.913539  71 C  s         
+   394     -0.802651  39 C  s               408      0.802651  40 C  s         
+   454      0.802651  45 C  s               468     -0.802651  46 C  s         
+   425     -0.627867  42 C  px              439      0.627867  43 C  px        
+
+ Vector  252  Occ=0.000000D+00  E= 3.115057D-01  Symmetry=b2u
+              MO Center= -4.7D-12, -1.1D-12, -8.1D-14, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   232      0.849303  24 C  s               246     -0.849303  25 C  s         
+   616      0.849303  60 C  s               630     -0.849303  61 C  s         
+   116     -0.751118  14 C  s               130      0.751118  15 C  s         
+   732     -0.751118  70 C  s               746      0.751118  71 C  s         
+   205     -0.659068  22 C  px              219      0.659068  23 C  px        
+
+ Vector  253  Occ=0.000000D+00  E= 3.130150D-01  Symmetry=b3u
+              MO Center= -2.9D-09,  5.1D-13,  4.6D-12, r^2= 6.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306      0.759818  31 C  s               320      0.759818  32 C  s         
+   542     -0.759818  53 C  s               556     -0.759818  54 C  s         
+   232     -0.645535  24 C  s               246     -0.645535  25 C  s         
+   616      0.645535  60 C  s               630      0.645535  61 C  s         
+   176      0.538815  20 N  s               190      0.538815  21 N  s         
+
+ Vector  254  Occ=0.000000D+00  E= 3.148101D-01  Symmetry=ag
+              MO Center= -3.8D-09, -6.8D-09,  2.2D-11, r^2= 5.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306      0.730704  31 C  s               320      0.730704  32 C  s         
+   542      0.730704  53 C  s               556      0.730704  54 C  s         
+   232     -0.555969  24 C  s               246     -0.555969  25 C  s         
+   616     -0.555969  60 C  s               630     -0.555969  61 C  s         
+   366     -0.504122  37 N  s               380     -0.504122  38 N  s         
+
+ Vector  255  Occ=0.000000D+00  E= 3.173853D-01  Symmetry=b1g
+              MO Center=  7.4D-12, -8.5D-11,  5.3D-13, r^2= 5.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   425      0.848875  42 C  px              439     -0.848875  43 C  px        
+   232     -0.709611  24 C  s               246      0.709611  25 C  s         
+   616      0.709611  60 C  s               630     -0.709611  61 C  s         
+   394      0.705458  39 C  s               408     -0.705458  40 C  s         
+   454     -0.705458  45 C  s               468      0.705458  46 C  s         
+
+ Vector  256  Occ=0.000000D+00  E= 3.225227D-01  Symmetry=b2u
+              MO Center= -2.5D-09,  4.2D-09, -4.9D-13, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.590948   7 C  s                56     -0.590948   8 C  s         
+   806      0.590948  77 C  s               820     -0.590948  78 C  s         
+    71      0.560200   9 C  px               85     -0.560200  10 C  px        
+   278     -0.558154  29 C  s               292      0.558154  30 C  s         
+   570     -0.558154  55 C  s               584      0.558154  56 C  s         
+
+ Vector  257  Occ=0.000000D+00  E= 3.343902D-01  Symmetry=b1g
+              MO Center=  3.6D-09, -1.2D-11, -3.7D-12, r^2= 8.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.708357   3 C  py               26      0.708357   4 C  py        
+   204      0.711708  22 C  s               218     -0.711708  23 C  s         
+   644     -0.711708  62 C  s               658      0.711708  63 C  s         
+   840     -0.708357  81 C  py              854     -0.708357  82 C  py        
+    42      0.657341   7 C  s                56     -0.657341   8 C  s         
+
+ Vector  258  Occ=0.000000D+00  E= 3.349278D-01  Symmetry=b2u
+              MO Center=  1.5D-11,  1.6D-09, -1.7D-12, r^2= 8.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204      0.716441  22 C  s               218     -0.716441  23 C  s         
+   644      0.716441  62 C  s               658     -0.716441  63 C  s         
+   176     -0.625914  20 N  s               190      0.625914  21 N  s         
+   672     -0.625914  64 N  s               686      0.625914  65 N  s         
+   338      0.591225  35 C  s               352     -0.591225  36 C  s         
+
+ Vector  259  Occ=0.000000D+00  E= 3.353523D-01  Symmetry=ag
+              MO Center=  1.8D-10,  5.9D-10,  6.6D-12, r^2= 4.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      0.798686  42 C  s               438      0.798686  43 C  s         
+   394     -0.579753  39 C  s               408     -0.579753  40 C  s         
+   454     -0.579753  45 C  s               468     -0.579753  46 C  s         
+   338     -0.547219  35 C  s               352     -0.547219  36 C  s         
+   510     -0.547219  49 C  s               524     -0.547219  50 C  s         
+
+ Vector  260  Occ=0.000000D+00  E= 3.399822D-01  Symmetry=b3u
+              MO Center= -1.0D-08,  3.6D-09,  4.9D-12, r^2= 8.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      0.647211   9 C  s                84      0.647211  10 C  s         
+   778     -0.647211  75 C  s               792     -0.647211  76 C  s         
+   116     -0.633870  14 C  s               130     -0.633870  15 C  s         
+   732      0.633870  70 C  s               746      0.633870  71 C  s         
+   232     -0.535914  24 C  s               246     -0.535914  25 C  s         
+
+ Vector  261  Occ=0.000000D+00  E= 3.464123D-01  Symmetry=ag
+              MO Center= -6.3D-09,  1.2D-10,  3.8D-12, r^2= 9.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      0.871178  11 N  s               764      0.871178  74 N  s         
+   116      0.672912  14 C  s               130      0.672912  15 C  s         
+   732      0.672912  70 C  s               746      0.672912  71 C  s         
+    70     -0.580365   9 C  s                84     -0.580365  10 C  s         
+   778     -0.580365  75 C  s               792     -0.580365  76 C  s         
+
+ Vector  262  Occ=0.000000D+00  E= 3.484834D-01  Symmetry=b1g
+              MO Center= -1.8D-09, -4.0D-09,  4.7D-11, r^2= 4.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   425      1.100015  42 C  px              439     -1.100015  43 C  px        
+   394      0.814883  39 C  s               408     -0.814883  40 C  s         
+   454     -0.814883  45 C  s               468      0.814883  46 C  s         
+   395      0.633795  39 C  px              409     -0.633795  40 C  px        
+   455      0.633795  45 C  px              469     -0.633795  46 C  px        
+
+ Vector  263  Occ=0.000000D+00  E= 3.501193D-01  Symmetry=b3u
+              MO Center=  2.2D-08,  7.8D-12,  6.5D-13, r^2= 6.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264     -0.860601  28 N  s               598      0.860601  57 N  s         
+    98      0.810023  11 N  s               764     -0.810023  74 N  s         
+   307     -0.530421  31 C  px              321     -0.530421  32 C  px        
+   543     -0.530421  53 C  px              557     -0.530421  54 C  px        
+   330     -0.491635  33 H  s               332     -0.491635  34 H  s         
+
+ Vector  264  Occ=0.000000D+00  E= 3.612036D-01  Symmetry=b2u
+              MO Center=  1.2D-11,  3.9D-10,  2.4D-12, r^2= 4.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338      1.014749  35 C  s               352     -1.014749  36 C  s         
+   510      1.014749  49 C  s               524     -1.014749  50 C  s         
+   232     -0.620372  24 C  s               246      0.620372  25 C  s         
+   616     -0.620372  60 C  s               630      0.620372  61 C  s         
+   396     -0.598049  39 C  py              410     -0.598049  40 C  py        
+
+ Vector  265  Occ=0.000000D+00  E= 3.651087D-01  Symmetry=b3u
+              MO Center=  2.2D-08, -3.3D-09, -2.0D-12, r^2= 9.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      1.015481   7 C  s                56      1.015481   8 C  s         
+   806     -1.015481  77 C  s               820     -1.015481  78 C  s         
+   232     -0.861737  24 C  s               246     -0.861737  25 C  s         
+   616      0.861737  60 C  s               630      0.861737  61 C  s         
+   116     -0.734256  14 C  s               130     -0.734256  15 C  s         
+
+ Vector  266  Occ=0.000000D+00  E= 3.665134D-01  Symmetry=ag
+              MO Center= -2.3D-08,  3.2D-10, -9.1D-12, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      1.015791   7 C  s                56      1.015791   8 C  s         
+   806      1.015791  77 C  s               820      1.015791  78 C  s         
+   232     -0.890019  24 C  s               246     -0.890019  25 C  s         
+   616     -0.890019  60 C  s               630     -0.890019  61 C  s         
+   116     -0.727120  14 C  s               130     -0.727120  15 C  s         
+
+ Vector  267  Occ=0.000000D+00  E= 3.692980D-01  Symmetry=b2u
+              MO Center=  1.5D-08, -1.2D-09, -1.0D-12, r^2= 8.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   117      0.706651  14 C  px              131     -0.706651  15 C  px        
+   733     -0.706651  70 C  px              747      0.706651  71 C  px        
+   176     -0.651191  20 N  s               190      0.651191  21 N  s         
+   672     -0.651191  64 N  s               686      0.651191  65 N  s         
+    12      0.619685   3 C  py               26      0.619685   4 C  py        
+
+ Vector  268  Occ=0.000000D+00  E= 3.708391D-01  Symmetry=b1g
+              MO Center= -2.2D-09,  3.8D-09,  5.4D-13, r^2= 6.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   168      0.708880  18 H  s               170     -0.708880  19 H  s         
+   696     -0.708880  66 H  s               698      0.708880  67 H  s         
+   425      0.628627  42 C  px              439     -0.628627  43 C  px        
+   279     -0.492860  29 C  px              293      0.492860  30 C  px        
+   571     -0.492860  55 C  px              585      0.492860  56 C  px        
+
+ Vector  269  Occ=0.000000D+00  E= 3.809506D-01  Symmetry=b1g
+              MO Center= -9.7D-09, -2.7D-10,  1.8D-11, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   232      1.032846  24 C  s               246     -1.032846  25 C  s         
+   616     -1.032846  60 C  s               630      1.032846  61 C  s         
+   204     -0.611847  22 C  s               218      0.611847  23 C  s         
+   308      0.613792  31 C  py              322      0.613792  32 C  py        
+   544     -0.613792  53 C  py              558     -0.613792  54 C  py        
+
+ Vector  270  Occ=0.000000D+00  E= 3.946289D-01  Symmetry=ag
+              MO Center= -1.2D-09, -8.6D-11, -5.6D-13, r^2= 5.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      1.791122  28 N  s               598      1.791122  57 N  s         
+   308     -1.136239  31 C  py              322      1.136239  32 C  py        
+   544     -1.136239  53 C  py              558      1.136239  54 C  py        
+    98     -0.932467  11 N  s               764     -0.932467  74 N  s         
+   306     -0.873190  31 C  s               320     -0.873190  32 C  s         
+
+ Vector  271  Occ=0.000000D+00  E= 3.957541D-01  Symmetry=b3u
+              MO Center=  1.1D-09,  1.7D-10,  1.8D-12, r^2= 5.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   394      1.052767  39 C  s               408      1.052767  40 C  s         
+   454     -1.052767  45 C  s               468     -1.052767  46 C  s         
+   425      0.913429  42 C  px              439      0.913429  43 C  px        
+    98     -0.892222  11 N  s               764      0.892222  74 N  s         
+   264      0.863287  28 N  s               598     -0.863287  57 N  s         
+
+ Vector  272  Occ=0.000000D+00  E= 3.970402D-01  Symmetry=b2u
+              MO Center= -7.4D-10, -5.4D-10, -8.7D-13, r^2= 6.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   116      1.008569  14 C  s               130     -1.008569  15 C  s         
+   732      1.008569  70 C  s               746     -1.008569  71 C  s         
+   338      0.898745  35 C  s               352     -0.898745  36 C  s         
+   510      0.898745  49 C  s               524     -0.898745  50 C  s         
+   144     -0.804237  16 C  s               158      0.804237  17 C  s         
+
+ Vector  273  Occ=0.000000D+00  E= 4.039755D-01  Symmetry=b3u
+              MO Center= -1.3D-10, -8.0D-11,  6.3D-12, r^2= 5.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      1.963731  28 N  s               598     -1.963731  57 N  s         
+   306     -1.022725  31 C  s               320     -1.022725  32 C  s         
+   542      1.022725  53 C  s               556      1.022725  54 C  s         
+   308     -0.991945  31 C  py              322      0.991945  32 C  py        
+   544      0.991945  53 C  py              558     -0.991945  54 C  py        
+
+ Vector  274  Occ=0.000000D+00  E= 4.041500D-01  Symmetry=ag
+              MO Center=  5.0D-10,  8.6D-10,  5.2D-12, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      1.658614  28 N  s               598      1.658614  57 N  s         
+    98      1.076046  11 N  s               764      1.076046  74 N  s         
+    42     -1.021207   7 C  s                56     -1.021207   8 C  s         
+   806     -1.021207  77 C  s               820     -1.021207  78 C  s         
+   232     -1.005369  24 C  s               246     -1.005369  25 C  s         
+
+ Vector  275  Occ=0.000000D+00  E= 4.083417D-01  Symmetry=b1g
+              MO Center= -2.6D-10, -4.9D-10, -2.5D-12, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144     -1.079205  16 C  s               158      1.079205  17 C  s         
+   704      1.079205  68 C  s               718     -1.079205  69 C  s         
+   116      1.059578  14 C  s               130     -1.059578  15 C  s         
+   732     -1.059578  70 C  s               746      1.059578  71 C  s         
+   338      0.976320  35 C  s               352     -0.976320  36 C  s         
+
+ Vector  276  Occ=0.000000D+00  E= 4.106763D-01  Symmetry=b3u
+              MO Center= -7.0D-10,  2.0D-11,  8.9D-12, r^2= 3.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   425      1.337808  42 C  px              439      1.337808  43 C  px        
+   394      1.196722  39 C  s               408      1.196722  40 C  s         
+   454     -1.196722  45 C  s               468     -1.196722  46 C  s         
+   366     -0.958797  37 N  s               380     -0.958797  38 N  s         
+   482      0.958797  47 N  s               496      0.958797  48 N  s         
+
+ Vector  277  Occ=0.000000D+00  E= 4.187728D-01  Symmetry=ag
+              MO Center=  5.1D-09,  8.9D-09,  1.5D-12, r^2= 3.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   426      1.006668  42 C  py              440     -1.006668  43 C  py        
+   424      0.802690  42 C  s               438      0.802690  43 C  s         
+   395     -0.755689  39 C  px              409     -0.755689  40 C  px        
+   455      0.755689  45 C  px              469      0.755689  46 C  px        
+   418      0.724754  41 H  s               448      0.724754  44 H  s         
+
+ Vector  278  Occ=0.000000D+00  E= 4.190582D-01  Symmetry=b2u
+              MO Center=  2.0D-11, -8.8D-09,  2.3D-13, r^2= 5.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   339      1.229022  35 C  px              353     -1.229022  36 C  px        
+   366     -1.233844  37 N  s               380      1.233844  38 N  s         
+   482     -1.233844  47 N  s               496      1.233844  48 N  s         
+   511     -1.229022  49 C  px              525      1.229022  50 C  px        
+   204     -1.016337  22 C  s               218      1.016337  23 C  s         
+
+ Vector  279  Occ=0.000000D+00  E= 4.349388D-01  Symmetry=b3u
+              MO Center= -4.3D-09, -4.0D-12, -8.1D-12, r^2= 5.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      1.416146  28 N  s               598     -1.416146  57 N  s         
+   308     -1.353360  31 C  py              322      1.353360  32 C  py        
+   544      1.353360  53 C  py              558     -1.353360  54 C  py        
+   233     -1.155015  24 C  px              247     -1.155015  25 C  px        
+   617     -1.155015  60 C  px              631     -1.155015  61 C  px        
+
+ Vector  280  Occ=0.000000D+00  E= 4.377539D-01  Symmetry=b1g
+              MO Center= -1.2D-07, -5.3D-10, -3.8D-12, r^2= 3.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   366      1.952989  37 N  s               380     -1.952989  38 N  s         
+   482     -1.952989  47 N  s               496      1.952989  48 N  s         
+   339     -1.619743  35 C  px              353      1.619743  36 C  px        
+   511     -1.619743  49 C  px              525      1.619743  50 C  px        
+   278     -1.174449  29 C  s               292      1.174449  30 C  s         
+
+ Vector  281  Occ=0.000000D+00  E= 4.399609D-01  Symmetry=b2u
+              MO Center=  1.0D-07, -2.1D-09,  8.8D-13, r^2= 3.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      1.326092  42 C  s               438     -1.326092  43 C  s         
+   278      1.175646  29 C  s               292     -1.175646  30 C  s         
+   570      1.175647  55 C  s               584     -1.175647  56 C  s         
+   366     -1.133377  37 N  s               380      1.133377  38 N  s         
+   482     -1.133377  47 N  s               496      1.133377  48 N  s         
+
+ Vector  282  Occ=0.000000D+00  E= 4.481596D-01  Symmetry=ag
+              MO Center= -1.5D-10, -8.6D-11,  2.8D-12, r^2= 5.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   233      1.029736  24 C  px              247      1.029736  25 C  px        
+   617     -1.029736  60 C  px              631     -1.029736  61 C  px        
+   308      0.881571  31 C  py              322     -0.881571  32 C  py        
+   544      0.881571  53 C  py              558     -0.881571  54 C  py        
+   117      0.849995  14 C  px              131      0.849995  15 C  px        
+
+ Vector  283  Occ=0.000000D+00  E= 4.617127D-01  Symmetry=b2u
+              MO Center=  6.4D-09, -3.5D-11,  1.3D-12, r^2= 3.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      1.776505  42 C  s               438     -1.776505  43 C  s         
+   339      1.381347  35 C  px              353     -1.381347  36 C  px        
+   511     -1.381347  49 C  px              525      1.381347  50 C  px        
+   366     -1.318149  37 N  s               380      1.318149  38 N  s         
+   482     -1.318149  47 N  s               496      1.318149  48 N  s         
+
+ Vector  284  Occ=0.000000D+00  E= 4.667878D-01  Symmetry=b3u
+              MO Center= -5.0D-10, -1.9D-10,  7.4D-12, r^2= 4.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   394      1.693786  39 C  s               408      1.693786  40 C  s         
+   454     -1.693786  45 C  s               468     -1.693786  46 C  s         
+   425      1.358825  42 C  px              439      1.358825  43 C  px        
+   338     -0.784312  35 C  s               352     -0.784312  36 C  s         
+   510      0.784312  49 C  s               524      0.784312  50 C  s         
+
+ Vector  285  Occ=0.000000D+00  E= 4.700988D-01  Symmetry=b1g
+              MO Center=  2.7D-09, -2.2D-10, -4.3D-12, r^2= 5.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   339      1.094267  35 C  px              353     -1.094267  36 C  px        
+   511      1.094267  49 C  px              525     -1.094267  50 C  px        
+   233      0.931225  24 C  px              247     -0.931225  25 C  px        
+   617      0.931225  60 C  px              631     -0.931225  61 C  px        
+   366     -0.925990  37 N  s               380      0.925990  38 N  s         
+
+ Vector  286  Occ=0.000000D+00  E= 4.767037D-01  Symmetry=ag
+              MO Center=  9.8D-08, -6.6D-09, -7.0D-13, r^2= 6.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      1.066736   9 C  s                84      1.066736  10 C  s         
+   778      1.066736  75 C  s               792      1.066736  76 C  s         
+   424      0.940658  42 C  s               438      0.940658  43 C  s         
+   306     -0.901928  31 C  s               320     -0.901928  32 C  s         
+   542     -0.901928  53 C  s               556     -0.901928  54 C  s         
+
+ Vector  287  Occ=0.000000D+00  E= 4.825380D-01  Symmetry=b2u
+              MO Center=  1.1D-07,  7.8D-09, -2.5D-12, r^2= 5.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   366      1.614746  37 N  s               380     -1.614746  38 N  s         
+   482      1.614746  47 N  s               496     -1.614746  48 N  s         
+   424     -1.408913  42 C  s               438      1.408913  43 C  s         
+   306     -1.338359  31 C  s               320      1.338359  32 C  s         
+   542     -1.338359  53 C  s               556      1.338359  54 C  s         
+
+ Vector  288  Occ=0.000000D+00  E= 4.832463D-01  Symmetry=b1g
+              MO Center= -1.0D-07, -3.7D-11,  5.8D-12, r^2= 5.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338     -1.148742  35 C  s               352      1.148742  36 C  s         
+   510      1.148742  49 C  s               524     -1.148742  50 C  s         
+   306     -1.073224  31 C  s               320      1.073224  32 C  s         
+   542      1.073224  53 C  s               556     -1.073224  54 C  s         
+    70      1.058674   9 C  s                84     -1.058674  10 C  s         
+
+ Vector  289  Occ=0.000000D+00  E= 4.848659D-01  Symmetry=b3u
+              MO Center= -9.9D-08,  8.6D-11, -4.3D-12, r^2= 8.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      1.324347   9 C  s                84      1.324347  10 C  s         
+   778     -1.324347  75 C  s               792     -1.324347  76 C  s         
+   394     -1.119990  39 C  s               408     -1.119990  40 C  s         
+   454      1.119990  45 C  s               468      1.119990  46 C  s         
+   117      0.979690  14 C  px              131      0.979690  15 C  px        
+
+ Vector  290  Occ=0.000000D+00  E= 4.850525D-01  Symmetry=ag
+              MO Center=  9.7D-11,  5.4D-10,  7.4D-12, r^2= 5.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      1.140230  42 C  s               438      1.140230  43 C  s         
+   116      0.880274  14 C  s               130      0.880274  15 C  s         
+   732      0.880274  70 C  s               746      0.880274  71 C  s         
+    70     -0.848091   9 C  s                84     -0.848091  10 C  s         
+   778     -0.848091  75 C  s               792     -0.848091  76 C  s         
+
+ Vector  291  Occ=0.000000D+00  E= 4.994015D-01  Symmetry=b3u
+              MO Center=  1.3D-09,  6.0D-10, -3.5D-12, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      1.658375  29 C  s               292      1.658375  30 C  s         
+   570     -1.658375  55 C  s               584     -1.658375  56 C  s         
+   308      1.294437  31 C  py              322     -1.294437  32 C  py        
+   544     -1.294437  53 C  py              558      1.294437  54 C  py        
+    98     -1.266426  11 N  s               764      1.266426  74 N  s         
+
+ Vector  292  Occ=0.000000D+00  E= 4.995294D-01  Symmetry=b1g
+              MO Center= -1.6D-08, -2.2D-11,  6.6D-12, r^2= 3.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   425      1.075155  42 C  px              439     -1.075155  43 C  px        
+   395      1.050602  39 C  px              409     -1.050602  40 C  px        
+   455      1.050602  45 C  px              469     -1.050602  46 C  px        
+   306     -0.915787  31 C  s               320      0.915787  32 C  s         
+   542      0.915787  53 C  s               556     -0.915787  54 C  s         
+
+ Vector  293  Occ=0.000000D+00  E= 5.033613D-01  Symmetry=b2u
+              MO Center=  2.7D-10, -2.1D-10, -1.8D-12, r^2= 3.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338      1.145613  35 C  s               352     -1.145613  36 C  s         
+   510      1.145613  49 C  s               524     -1.145613  50 C  s         
+    10      0.857932   3 C  s                24     -0.857932   4 C  s         
+   838      0.857932  81 C  s               852     -0.857932  82 C  s         
+   233     -0.816992  24 C  px              247      0.816992  25 C  px        
+
+ Vector  294  Occ=0.000000D+00  E= 5.044332D-01  Symmetry=ag
+              MO Center=  1.9D-09,  2.5D-09,  8.3D-12, r^2= 5.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      1.549161  29 C  s               292      1.549161  30 C  s         
+   570      1.549161  55 C  s               584      1.549161  56 C  s         
+   308      1.409667  31 C  py              322     -1.409667  32 C  py        
+   544      1.409667  53 C  py              558     -1.409667  54 C  py        
+   264     -1.173378  28 N  s               598     -1.173378  57 N  s         
+
+ Vector  295  Occ=0.000000D+00  E= 5.189076D-01  Symmetry=b2u
+              MO Center= -1.8D-10, -2.1D-09, -4.1D-14, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   205      1.089964  22 C  px              219     -1.089964  23 C  px        
+   645     -1.089964  62 C  px              659      1.089964  63 C  px        
+   145      1.071205  16 C  px              159     -1.071205  17 C  px        
+   705     -1.071205  68 C  px              719      1.071205  69 C  px        
+   234      0.818019  24 C  py              248      0.818019  25 C  py        
+
+ Vector  296  Occ=0.000000D+00  E= 5.193588D-01  Symmetry=b1g
+              MO Center= -1.7D-09,  4.7D-09, -1.0D-12, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   205      1.162490  22 C  px              219     -1.162490  23 C  px        
+   645      1.162490  62 C  px              659     -1.162490  63 C  px        
+   145      1.123989  16 C  px              159     -1.123989  17 C  px        
+   705      1.123989  68 C  px              719     -1.123989  69 C  px        
+   234      0.817924  24 C  py              248      0.817924  25 C  py        
+
+ Vector  297  Occ=0.000000D+00  E= 5.281173D-01  Symmetry=ag
+              MO Center=  4.0D-11, -1.5D-10,  1.5D-12, r^2= 5.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   233      1.593722  24 C  px              247      1.593722  25 C  px        
+   617     -1.593722  60 C  px              631     -1.593722  61 C  px        
+   279      1.397298  29 C  px              293      1.397298  30 C  px        
+   571     -1.397298  55 C  px              585     -1.397298  56 C  px        
+   264     -1.329996  28 N  s               598     -1.329996  57 N  s         
+
+ Vector  298  Occ=0.000000D+00  E= 5.290148D-01  Symmetry=b2u
+              MO Center=  1.2D-09,  1.0D-09, -4.7D-13, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   117     -1.373655  14 C  px              131      1.373655  15 C  px        
+   733      1.373655  70 C  px              747     -1.373655  71 C  px        
+    72      1.315002   9 C  py               86      1.315002  10 C  py        
+   780      1.315002  75 C  py              794      1.315002  76 C  py        
+    44      1.195326   7 C  py               58      1.195326   8 C  py        
+
+ Vector  299  Occ=0.000000D+00  E= 5.298706D-01  Symmetry=b1g
+              MO Center= -6.6D-11, -5.1D-12, -1.5D-11, r^2= 9.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   117     -1.353330  14 C  px              131      1.353330  15 C  px        
+   733     -1.353330  70 C  px              747      1.353330  71 C  px        
+    72      1.332329   9 C  py               86      1.332329  10 C  py        
+   780     -1.332329  75 C  py              794     -1.332329  76 C  py        
+    44      1.255835   7 C  py               58      1.255835   8 C  py        
+
+ Vector  300  Occ=0.000000D+00  E= 5.306182D-01  Symmetry=b3u
+              MO Center=  5.2D-07, -5.8D-09,  2.0D-12, r^2= 7.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      1.356636  11 N  s               764     -1.356636  74 N  s         
+   205      1.172006  22 C  px              219      1.172006  23 C  px        
+   645      1.172006  62 C  px              659      1.172006  63 C  px        
+   116     -1.061714  14 C  s               130     -1.061714  15 C  s         
+   732      1.061714  70 C  s               746      1.061714  71 C  s         
+
+ Vector  301  Occ=0.000000D+00  E= 5.310384D-01  Symmetry=ag
+              MO Center= -5.3D-07,  6.4D-11, -3.2D-12, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      1.255547  11 N  s               764      1.255547  74 N  s         
+   205      1.154027  22 C  px              219      1.154027  23 C  px        
+   645     -1.154027  62 C  px              659     -1.154027  63 C  px        
+   116     -1.102916  14 C  s               130     -1.102916  15 C  s         
+   732     -1.102916  70 C  s               746     -1.102916  71 C  s         
+
+ Vector  302  Occ=0.000000D+00  E= 5.389780D-01  Symmetry=b3u
+              MO Center= -8.7D-10,  4.5D-10,  1.4D-11, r^2= 4.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   233      1.604689  24 C  px              247      1.604689  25 C  px        
+   617      1.604689  60 C  px              631      1.604689  61 C  px        
+   279      1.435185  29 C  px              293      1.435185  30 C  px        
+   571      1.435185  55 C  px              585      1.435185  56 C  px        
+   176      1.236465  20 N  s               190      1.236465  21 N  s         
+
+ Vector  303  Occ=0.000000D+00  E= 5.453151D-01  Symmetry=b1g
+              MO Center=  1.3D-09,  4.0D-10,  1.5D-11, r^2= 9.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.626946   3 C  py               26      1.626946   4 C  py        
+   840     -1.626946  81 C  py              854     -1.626946  82 C  py        
+    10      1.452190   3 C  s                24     -1.452190   4 C  s         
+   838     -1.452190  81 C  s               852      1.452190  82 C  s         
+    44     -1.172219   7 C  py               58     -1.172219   8 C  py        
+
+ Vector  304  Occ=0.000000D+00  E= 5.460403D-01  Symmetry=b2u
+              MO Center= -1.9D-10, -6.1D-10, -5.6D-13, r^2= 9.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.658868   3 C  py               26      1.658868   4 C  py        
+   840      1.658868  81 C  py              854      1.658868  82 C  py        
+    10      1.522489   3 C  s                24     -1.522489   4 C  s         
+   838      1.522489  81 C  s               852     -1.522489  82 C  s         
+    44     -1.184701   7 C  py               58     -1.184701   8 C  py        
+
+ Vector  305  Occ=0.000000D+00  E= 5.659598D-01  Symmetry=b1g
+              MO Center= -6.3D-08,  9.3D-12,  1.5D-10, r^2= 2.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   340      1.745891  35 C  py              354      1.745891  36 C  py        
+   512     -1.745891  49 C  py              526     -1.745891  50 C  py        
+   308     -1.527848  31 C  py              322     -1.527848  32 C  py        
+   544      1.527848  53 C  py              558      1.527848  54 C  py        
+   425     -1.443336  42 C  px              439      1.443336  43 C  px        
+
+ Vector  306  Occ=0.000000D+00  E= 5.677301D-01  Symmetry=b1u
+              MO Center= -4.1D-10, -2.5D-11,  1.1D-11, r^2= 8.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   393      0.364264  39 C  pz              407      0.364264  40 C  pz        
+   453      0.364264  45 C  pz              467      0.364264  46 C  pz        
+   423      0.284588  42 C  pz              437      0.284588  43 C  pz        
+   397     -0.274984  39 C  pz              411     -0.274984  40 C  pz        
+   457     -0.274984  45 C  pz              471     -0.274984  46 C  pz        
+
+ Vector  307  Occ=0.000000D+00  E= 5.715880D-01  Symmetry=b2u
+              MO Center=  6.4D-08, -1.4D-11,  3.6D-13, r^2= 2.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   340      2.251908  35 C  py              354      2.251908  36 C  py        
+   512      2.251909  49 C  py              526      2.251909  50 C  py        
+   308     -1.341775  31 C  py              322     -1.341775  32 C  py        
+   544     -1.341775  53 C  py              558     -1.341775  54 C  py        
+   266     -1.198728  28 N  py              600     -1.198728  57 N  py        
+
+ Vector  308  Occ=0.000000D+00  E= 5.805677D-01  Symmetry=b2g
+              MO Center=  2.1D-09,  6.4D-11,  3.1D-11, r^2= 3.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   337      0.290130  35 C  pz              351      0.290130  36 C  pz        
+   509     -0.290130  49 C  pz              523     -0.290130  50 C  pz        
+   341     -0.227997  35 C  pz              355     -0.227997  36 C  pz        
+   513      0.227997  49 C  pz              527      0.227997  50 C  pz        
+   277      0.222300  29 C  pz              291      0.222300  30 C  pz        
+
+ Vector  309  Occ=0.000000D+00  E= 5.815420D-01  Symmetry=b2u
+              MO Center=  2.2D-10,  2.2D-11, -4.1D-13, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      1.458299  29 C  s               292     -1.458299  30 C  s         
+   570      1.458299  55 C  s               584     -1.458299  56 C  s         
+   307      1.267042  31 C  px              321     -1.267042  32 C  px        
+   543     -1.267042  53 C  px              557      1.267042  54 C  px        
+    42      1.045942   7 C  s                56     -1.045942   8 C  s         
+
+ Vector  310  Occ=0.000000D+00  E= 5.818538D-01  Symmetry=b1g
+              MO Center=  1.6D-10, -3.4D-10, -1.8D-12, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      1.342623  29 C  s               292     -1.342623  30 C  s         
+   570     -1.342623  55 C  s               584      1.342623  56 C  s         
+   307      1.298762  31 C  px              321     -1.298762  32 C  px        
+   543      1.298762  53 C  px              557     -1.298762  54 C  px        
+    42      1.118029   7 C  s                56     -1.118029   8 C  s         
+
+ Vector  311  Occ=0.000000D+00  E= 5.878476D-01  Symmetry=b1u
+              MO Center= -1.6D-09,  2.0D-13, -1.5D-13, r^2= 6.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    69      0.187747   9 C  pz               83      0.187747  10 C  pz        
+   777      0.187747  75 C  pz              791      0.187747  76 C  pz        
+   277      0.186415  29 C  pz              291      0.186415  30 C  pz        
+   569      0.186415  55 C  pz              583      0.186415  56 C  pz        
+    73     -0.162537   9 C  pz               87     -0.162537  10 C  pz        
+
+ Vector  312  Occ=0.000000D+00  E= 5.938315D-01  Symmetry=b2g
+              MO Center=  1.7D-11, -1.1D-12, -5.7D-13, r^2= 9.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    69      0.267647   9 C  pz               83      0.267647  10 C  pz        
+   777     -0.267647  75 C  pz              791     -0.267647  76 C  pz        
+    73     -0.236643   9 C  pz               87     -0.236643  10 C  pz        
+   781      0.236643  75 C  pz              795      0.236643  76 C  pz        
+     9      0.190747   3 C  pz               23      0.190747   4 C  pz        
+
+ Vector  313  Occ=0.000000D+00  E= 5.938936D-01  Symmetry=ag
+              MO Center=  1.7D-07,  1.1D-09, -1.4D-11, r^2= 5.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      1.565482  29 C  s               292      1.565482  30 C  s         
+   570      1.565482  55 C  s               584      1.565482  56 C  s         
+   144      1.529513  16 C  s               158      1.529513  17 C  s         
+   704      1.529513  68 C  s               718      1.529513  69 C  s         
+   204     -1.377285  22 C  s               218     -1.377285  23 C  s         
+
+ Vector  314  Occ=0.000000D+00  E= 5.943236D-01  Symmetry=b3u
+              MO Center= -1.6D-07,  1.0D-09, -3.7D-11, r^2= 5.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      1.570161  29 C  s               292      1.570161  30 C  s         
+   570     -1.570161  55 C  s               584     -1.570161  56 C  s         
+   144      1.559591  16 C  s               158      1.559591  17 C  s         
+   704     -1.559591  68 C  s               718     -1.559591  69 C  s         
+   204     -1.410599  22 C  s               218     -1.410599  23 C  s         
+
+ Vector  315  Occ=0.000000D+00  E= 5.950531D-01  Symmetry=b3g
+              MO Center= -1.9D-08, -4.3D-11, -1.2D-10, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   277      0.212883  29 C  pz              291     -0.212883  30 C  pz        
+   569      0.212883  55 C  pz              583     -0.212883  56 C  pz        
+   203      0.209338  22 C  pz              217     -0.209338  23 C  pz        
+   643      0.209338  62 C  pz              657     -0.209338  63 C  pz        
+   143      0.203032  16 C  pz              157     -0.203032  17 C  pz        
+
+ Vector  316  Occ=0.000000D+00  E= 5.951075D-01  Symmetry=au
+              MO Center=  1.9D-08, -6.5D-11, -1.1D-11, r^2= 7.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   277      0.211811  29 C  pz              291     -0.211811  30 C  pz        
+   569     -0.211811  55 C  pz              583      0.211811  56 C  pz        
+   203      0.209485  22 C  pz              217     -0.209485  23 C  pz        
+   643     -0.209485  62 C  pz              657      0.209485  63 C  pz        
+   143      0.203837  16 C  pz              157     -0.203837  17 C  pz        
+
+ Vector  317  Occ=0.000000D+00  E= 5.984357D-01  Symmetry=b2u
+              MO Center=  1.6D-09, -1.1D-09,  1.1D-10, r^2= 4.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      2.729756  42 C  s               438     -2.729756  43 C  s         
+   395     -2.078866  39 C  px              409      2.078866  40 C  px        
+   455      2.078866  45 C  px              469     -2.078866  46 C  px        
+   426      1.963925  42 C  py              440      1.963925  43 C  py        
+   394     -1.802237  39 C  s               408      1.802237  40 C  s         
+
+ Vector  318  Occ=0.000000D+00  E= 5.994429D-01  Symmetry=b1u
+              MO Center= -1.2D-09,  1.1D-10,  3.5D-12, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    69      0.227002   9 C  pz               83      0.227002  10 C  pz        
+   777      0.227002  75 C  pz              791      0.227002  76 C  pz        
+    73     -0.205678   9 C  pz               87     -0.205678  10 C  pz        
+   781     -0.205678  75 C  pz              795     -0.205678  76 C  pz        
+   305     -0.198886  31 C  pz              319     -0.198886  32 C  pz        
+
+ Vector  319  Occ=0.000000D+00  E= 6.028773D-01  Symmetry=ag
+              MO Center=  2.6D-10,  1.9D-11,  5.2D-13, r^2= 9.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.897659   7 C  py               58     -0.897659   8 C  py        
+   808      0.897659  77 C  py              822     -0.897659  78 C  py        
+    98     -0.786929  11 N  s               764     -0.786929  74 N  s         
+    70      0.601419   9 C  s                84      0.601419  10 C  s         
+   778      0.601419  75 C  s               792      0.601419  76 C  s         
+
+ Vector  320  Occ=0.000000D+00  E= 6.029342D-01  Symmetry=b3u
+              MO Center= -9.0D-09,  6.1D-11,  1.2D-11, r^2= 9.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.977066   7 C  py               58     -0.977066   8 C  py        
+   808     -0.977066  77 C  py              822      0.977066  78 C  py        
+    98     -0.840381  11 N  s               764      0.840381  74 N  s         
+    70      0.699097   9 C  s                84      0.699097  10 C  s         
+   778     -0.699097  75 C  s               792     -0.699097  76 C  s         
+
+ Vector  321  Occ=0.000000D+00  E= 6.045136D-01  Symmetry=b1g
+              MO Center= -2.2D-09,  9.2D-10,  2.0D-11, r^2= 8.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   117      1.812760  14 C  px              131     -1.812760  15 C  px        
+   733      1.812760  70 C  px              747     -1.812760  71 C  px        
+    10     -1.561411   3 C  s                24      1.561411   4 C  s         
+   838      1.561411  81 C  s               852     -1.561411  82 C  s         
+   233     -1.497182  24 C  px              247      1.497182  25 C  px        
+
+ Vector  322  Occ=0.000000D+00  E= 6.099871D-01  Symmetry=b2u
+              MO Center= -1.0D-09, -1.1D-09, -1.7D-11, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      2.588941  42 C  s               438     -2.588941  43 C  s         
+   395     -2.049282  39 C  px              409      2.049282  40 C  px        
+   455      2.049282  45 C  px              469     -2.049282  46 C  px        
+   426      1.914619  42 C  py              440      1.914619  43 C  py        
+    10      1.698863   3 C  s                24     -1.698863   4 C  s         
+
+ Vector  323  Occ=0.000000D+00  E= 6.130842D-01  Symmetry=ag
+              MO Center=  1.7D-10,  8.5D-10, -2.5D-12, r^2= 8.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   394      0.917595  39 C  s               408      0.917595  40 C  s         
+   454      0.917595  45 C  s               468      0.917595  46 C  s         
+   308     -0.561121  31 C  py              322      0.561121  32 C  py        
+   544     -0.561121  53 C  py              558      0.561121  54 C  py        
+   278     -0.530488  29 C  s               292     -0.530488  30 C  s         
+
+ Vector  324  Occ=0.000000D+00  E= 6.154464D-01  Symmetry=b2g
+              MO Center=  1.0D-09, -2.5D-13, -1.2D-12, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.218956   3 C  pz               23      0.218956   4 C  pz        
+   837     -0.218956  81 C  pz              851     -0.218956  82 C  pz        
+   203     -0.207099  22 C  pz              217     -0.207099  23 C  pz        
+   643      0.207099  62 C  pz              657      0.207099  63 C  pz        
+   231     -0.192257  24 C  pz              245     -0.192257  25 C  pz        
+
+ Vector  325  Occ=0.000000D+00  E= 6.177361D-01  Symmetry=b3g
+              MO Center=  5.1D-09, -1.3D-10,  4.0D-12, r^2= 7.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    69      0.282949   9 C  pz               83     -0.282949  10 C  pz        
+   277     -0.282666  29 C  pz              291      0.282666  30 C  pz        
+   569     -0.282666  55 C  pz              583      0.282666  56 C  pz        
+   777      0.282949  75 C  pz              791     -0.282949  76 C  pz        
+   281      0.277228  29 C  pz              295     -0.277228  30 C  pz        
+
+ Vector  326  Occ=0.000000D+00  E= 6.180246D-01  Symmetry=au
+              MO Center= -5.4D-09, -1.8D-11, -1.9D-12, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    69      0.284706   9 C  pz               83     -0.284706  10 C  pz        
+   277     -0.284948  29 C  pz              291      0.284948  30 C  pz        
+   569      0.284948  55 C  pz              583     -0.284948  56 C  pz        
+   777     -0.284706  75 C  pz              791      0.284706  76 C  pz        
+   281      0.279242  29 C  pz              295     -0.279242  30 C  pz        
+
+ Vector  327  Occ=0.000000D+00  E= 6.199823D-01  Symmetry=b1g
+              MO Center=  1.4D-10, -1.6D-10, -1.5D-11, r^2= 5.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   339      1.266267  35 C  px              353     -1.266267  36 C  px        
+   511      1.266267  49 C  px              525     -1.266267  50 C  px        
+   116      1.137812  14 C  s               130     -1.137812  15 C  s         
+   732     -1.137812  70 C  s               746      1.137812  71 C  s         
+    10      1.129367   3 C  s                24     -1.129367   4 C  s         
+
+ Vector  328  Occ=0.000000D+00  E= 6.232711D-01  Symmetry=b1u
+              MO Center= -5.3D-10,  1.3D-11, -1.7D-11, r^2= 7.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   203     -0.230879  22 C  pz              217     -0.230879  23 C  pz        
+   643     -0.230879  62 C  pz              657     -0.230879  63 C  pz        
+     9      0.229076   3 C  pz               23      0.229076   4 C  pz        
+   837      0.229076  81 C  pz              851      0.229076  82 C  pz        
+   207      0.194078  22 C  pz              221      0.194078  23 C  pz        
+
+ Vector  329  Occ=0.000000D+00  E= 6.291684D-01  Symmetry=ag
+              MO Center= -3.4D-11,  6.1D-10,  8.2D-12, r^2= 8.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      1.045736   9 C  s                84      1.045736  10 C  s         
+   778      1.045736  75 C  s               792      1.045736  76 C  s         
+   117      0.888618  14 C  px              131      0.888618  15 C  px        
+   733     -0.888618  70 C  px              747     -0.888618  71 C  px        
+   176     -0.813019  20 N  s               190     -0.813019  21 N  s         
+
+ Vector  330  Occ=0.000000D+00  E= 6.295829D-01  Symmetry=b3u
+              MO Center=  1.0D-10,  6.3D-10,  4.4D-12, r^2= 6.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      0.942881   9 C  s                84      0.942881  10 C  s         
+   778     -0.942881  75 C  s               792     -0.942881  76 C  s         
+   117      0.818771  14 C  px              131      0.818771  15 C  px        
+   733      0.818771  70 C  px              747      0.818771  71 C  px        
+   176     -0.747054  20 N  s               190     -0.747054  21 N  s         
+
+ Vector  331  Occ=0.000000D+00  E= 6.331818D-01  Symmetry=b2u
+              MO Center= -2.8D-08, -9.0D-10, -6.1D-12, r^2= 5.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      2.459602  42 C  s               438     -2.459602  43 C  s         
+   426      1.960999  42 C  py              440      1.960999  43 C  py        
+   395     -1.933067  39 C  px              409      1.933067  40 C  px        
+   455      1.933067  45 C  px              469     -1.933067  46 C  px        
+   394     -1.816987  39 C  s               408      1.816987  40 C  s         
+
+ Vector  332  Occ=0.000000D+00  E= 6.389975D-01  Symmetry=b2g
+              MO Center=  1.5D-09,  5.1D-11, -1.1D-10, r^2= 6.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   309      0.249121  31 C  pz              323      0.249121  32 C  pz        
+   545     -0.249121  53 C  pz              559     -0.249121  54 C  pz        
+   143      0.234900  16 C  pz              157      0.234900  17 C  pz        
+   703     -0.234900  68 C  pz              717     -0.234900  69 C  pz        
+   147     -0.224164  16 C  pz              161     -0.224164  17 C  pz        
+
+ Vector  333  Occ=0.000000D+00  E= 6.392193D-01  Symmetry=b1g
+              MO Center=  2.8D-08,  5.5D-11, -6.8D-11, r^2= 6.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396      1.533860  39 C  py              410      1.533860  40 C  py        
+   456     -1.533860  45 C  py              470     -1.533860  46 C  py        
+   425     -1.280138  42 C  px              439      1.280138  43 C  px        
+   144      1.143741  16 C  s               158     -1.143741  17 C  s         
+   704     -1.143741  68 C  s               718      1.143741  69 C  s         
+
+ Vector  334  Occ=0.000000D+00  E= 6.392809D-01  Symmetry=b3u
+              MO Center=  2.6D-10, -3.7D-10,  1.4D-10, r^2= 3.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   421      0.445805  42 C  px              435      0.445805  43 C  px        
+    70      0.394129   9 C  s                84      0.394129  10 C  s         
+   778     -0.394129  75 C  s               792     -0.394129  76 C  s         
+   425     -0.358525  42 C  px              439     -0.358525  43 C  px        
+   338     -0.333973  35 C  s               352     -0.333973  36 C  s         
+
+ Vector  335  Occ=0.000000D+00  E= 6.506396D-01  Symmetry=ag
+              MO Center=  4.3D-09, -3.9D-09,  1.6D-12, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204      0.469630  22 C  s               218      0.469630  23 C  s         
+   644      0.469630  62 C  s               658      0.469630  63 C  s         
+   205     -0.404515  22 C  px              219     -0.404515  23 C  px        
+   645      0.404515  62 C  px              659      0.404515  63 C  px        
+   144     -0.347443  16 C  s               158     -0.347443  17 C  s         
+
+ Vector  336  Occ=0.000000D+00  E= 6.512751D-01  Symmetry=b3g
+              MO Center= -5.8D-09,  3.2D-10,  3.4D-11, r^2= 5.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   427      0.379415  42 C  pz              441     -0.379415  43 C  pz        
+   423     -0.331184  42 C  pz              437      0.331184  43 C  pz        
+   203      0.226573  22 C  pz              217     -0.226573  23 C  pz        
+   643      0.226573  62 C  pz              657     -0.226573  63 C  pz        
+   207     -0.209856  22 C  pz              221      0.209856  23 C  pz        
+
+ Vector  337  Occ=0.000000D+00  E= 6.524383D-01  Symmetry=b1g
+              MO Center=  3.6D-08, -4.0D-09,  2.7D-11, r^2= 6.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   425      0.564018  42 C  px              439     -0.564018  43 C  px        
+   396     -0.532116  39 C  py              410     -0.532116  40 C  py        
+   456      0.532116  45 C  py              470      0.532116  46 C  py        
+    44      0.491041   7 C  py               58      0.491041   8 C  py        
+   808     -0.491041  77 C  py              822     -0.491041  78 C  py        
+
+ Vector  338  Occ=0.000000D+00  E= 6.536704D-01  Symmetry=b1u
+              MO Center= -1.2D-09, -1.7D-10,  2.7D-11, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   427      0.314498  42 C  pz              441      0.314498  43 C  pz        
+   423     -0.263434  42 C  pz              437     -0.263434  43 C  pz        
+   147     -0.229673  16 C  pz              161     -0.229673  17 C  pz        
+   707     -0.229673  68 C  pz              721     -0.229673  69 C  pz        
+   341     -0.224631  35 C  pz              355     -0.224631  36 C  pz        
+
+ Vector  339  Occ=0.000000D+00  E= 6.539262D-01  Symmetry=b2u
+              MO Center= -3.7D-08,  5.4D-09, -2.3D-12, r^2= 6.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      0.576417  29 C  s               292     -0.576417  30 C  s         
+   570      0.576417  55 C  s               584     -0.576417  56 C  s         
+   424     -0.520093  42 C  s               438      0.520093  43 C  s         
+   144      0.482012  16 C  s               158     -0.482012  17 C  s         
+   704      0.482012  68 C  s               718     -0.482012  69 C  s         
+
+ Vector  340  Occ=0.000000D+00  E= 6.540807D-01  Symmetry=au
+              MO Center=  5.7D-09, -1.1D-10,  2.7D-11, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   203      0.255775  22 C  pz              217     -0.255775  23 C  pz        
+   643     -0.255775  62 C  pz              657      0.255775  63 C  pz        
+   207     -0.237584  22 C  pz              221      0.237584  23 C  pz        
+   647      0.237584  62 C  pz              661     -0.237584  63 C  pz        
+    73      0.218934   9 C  pz               87     -0.218934  10 C  pz        
+
+ Vector  341  Occ=0.000000D+00  E= 6.543729D-01  Symmetry=b3u
+              MO Center=  5.1D-09,  2.7D-09,  1.2D-11, r^2= 8.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204      0.423749  22 C  s               218      0.423749  23 C  s         
+   644     -0.423749  62 C  s               658     -0.423749  63 C  s         
+   117     -0.327102  14 C  px              131     -0.327102  15 C  px        
+   733     -0.327102  70 C  px              747     -0.327102  71 C  px        
+    70     -0.324912   9 C  s                84     -0.324912  10 C  s         
+
+ Vector  342  Occ=0.000000D+00  E= 6.577059D-01  Symmetry=ag
+              MO Center= -1.8D-08,  6.7D-09,  7.9D-13, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   116      0.438453  14 C  s               130      0.438453  15 C  s         
+   732      0.438453  70 C  s               746      0.438453  71 C  s         
+    70     -0.361310   9 C  s                84     -0.361310  10 C  s         
+   778     -0.361310  75 C  s               792     -0.361310  76 C  s         
+   117     -0.270611  14 C  px              131     -0.270611  15 C  px        
+
+ Vector  343  Occ=0.000000D+00  E= 6.591551D-01  Symmetry=b2u
+              MO Center=  8.8D-09, -1.4D-08,  2.3D-11, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   394      0.670297  39 C  s               408     -0.670297  40 C  s         
+   454      0.670297  45 C  s               468     -0.670297  46 C  s         
+   424     -0.633981  42 C  s               438      0.633981  43 C  s         
+   426     -0.592103  42 C  py              440     -0.592103  43 C  py        
+   395      0.462827  39 C  px              409     -0.462827  40 C  px        
+
+ Vector  344  Occ=0.000000D+00  E= 6.614561D-01  Symmetry=b3u
+              MO Center=  6.0D-09,  2.1D-10, -8.6D-12, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   116      0.375176  14 C  s               130      0.375176  15 C  s         
+   732     -0.375176  70 C  s               746     -0.375176  71 C  s         
+   425     -0.289649  42 C  px              439     -0.289649  43 C  px        
+   206      0.280906  22 C  py              220     -0.280906  23 C  py        
+   646     -0.280906  62 C  py              660      0.280906  63 C  py        
+
+ Vector  345  Occ=0.000000D+00  E= 6.618319D-01  Symmetry=ag
+              MO Center=  4.0D-10,  6.5D-09, -7.3D-12, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      0.629323  16 C  s               158      0.629323  17 C  s         
+   704      0.629323  68 C  s               718      0.629323  69 C  s         
+   204     -0.453068  22 C  s               218     -0.453068  23 C  s         
+   644     -0.453068  62 C  s               658     -0.453068  63 C  s         
+   206     -0.425130  22 C  py              220      0.425130  23 C  py        
+
+ Vector  346  Occ=0.000000D+00  E= 6.619302D-01  Symmetry=b3u
+              MO Center= -4.3D-10, -1.9D-10,  2.7D-13, r^2= 7.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      0.732463  16 C  s               158      0.732463  17 C  s         
+   704     -0.732463  68 C  s               718     -0.732463  69 C  s         
+   204     -0.518030  22 C  s               218     -0.518030  23 C  s         
+   644      0.518030  62 C  s               658      0.518030  63 C  s         
+   145      0.395019  16 C  px              159      0.395019  17 C  px        
+
+ Vector  347  Occ=0.000000D+00  E= 6.620295D-01  Symmetry=b2g
+              MO Center= -1.5D-10,  1.1D-11, -1.0D-11, r^2= 8.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   207      0.341546  22 C  pz              221      0.341546  23 C  pz        
+   647     -0.341546  62 C  pz              661     -0.341546  63 C  pz        
+     9     -0.277166   3 C  pz               23     -0.277166   4 C  pz        
+   203     -0.276594  22 C  pz              217     -0.276594  23 C  pz        
+   309     -0.276177  31 C  pz              323     -0.276177  32 C  pz        
+
+ Vector  348  Occ=0.000000D+00  E= 6.625354D-01  Symmetry=b3g
+              MO Center=  1.6D-11,  1.7D-11, -1.6D-11, r^2= 2.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   427      0.622415  42 C  pz              441     -0.622415  43 C  pz        
+   423     -0.543188  42 C  pz              437      0.543188  43 C  pz        
+   147      0.170150  16 C  pz              161     -0.170150  17 C  pz        
+   707      0.170150  68 C  pz              721     -0.170150  69 C  pz        
+   143     -0.167045  16 C  pz              157      0.167045  17 C  pz        
+
+ Vector  349  Occ=0.000000D+00  E= 6.669095D-01  Symmetry=b1u
+              MO Center= -5.0D-10, -3.0D-10, -5.5D-11, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   427     -0.321137  42 C  pz              441     -0.321137  43 C  pz        
+   207      0.303024  22 C  pz              221      0.303024  23 C  pz        
+   647      0.303024  62 C  pz              661      0.303024  63 C  pz        
+    13      0.254920   3 C  pz               27      0.254920   4 C  pz        
+   841      0.254920  81 C  pz              855      0.254920  82 C  pz        
+
+ Vector  350  Occ=0.000000D+00  E= 6.670179D-01  Symmetry=b1g
+              MO Center= -1.7D-08,  2.0D-09, -5.3D-13, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396      1.027953  39 C  py              410      1.027953  40 C  py        
+   456     -1.027953  45 C  py              470     -1.027953  46 C  py        
+   425     -0.873773  42 C  px              439      0.873773  43 C  px        
+   204     -0.581739  22 C  s               218      0.581739  23 C  s         
+   644      0.581739  62 C  s               658     -0.581739  63 C  s         
+
+ Vector  351  Occ=0.000000D+00  E= 6.743252D-01  Symmetry=b3u
+              MO Center= -1.1D-07, -1.3D-09,  3.5D-12, r^2= 5.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   394      0.611187  39 C  s               408      0.611187  40 C  s         
+   454     -0.611187  45 C  s               468     -0.611187  46 C  s         
+   306     -0.487433  31 C  s               320     -0.487433  32 C  s         
+   542      0.487433  53 C  s               556      0.487433  54 C  s         
+   278     -0.448599  29 C  s               292     -0.448599  30 C  s         
+
+ Vector  352  Occ=0.000000D+00  E= 6.756428D-01  Symmetry=ag
+              MO Center=  1.1D-07, -5.8D-10, -3.5D-12, r^2= 7.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306      0.445701  31 C  s               320      0.445701  32 C  s         
+   542      0.445701  53 C  s               556      0.445701  54 C  s         
+   144     -0.381817  16 C  s               158     -0.381817  17 C  s         
+   704     -0.381817  68 C  s               718     -0.381817  69 C  s         
+   204      0.371453  22 C  s               218      0.371453  23 C  s         
+
+ Vector  353  Occ=0.000000D+00  E= 6.782571D-01  Symmetry=b2u
+              MO Center=  2.3D-08,  1.3D-09, -2.1D-11, r^2= 7.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      1.003218   3 C  s                24     -1.003218   4 C  s         
+   838      1.003218  81 C  s               852     -1.003218  82 C  s         
+    70     -0.839869   9 C  s                84      0.839869  10 C  s         
+   778     -0.839869  75 C  s               792      0.839869  76 C  s         
+   204     -0.745662  22 C  s               218      0.745662  23 C  s         
+
+ Vector  354  Occ=0.000000D+00  E= 6.828567D-01  Symmetry=b2g
+              MO Center=  6.8D-10,  3.5D-11, -4.7D-12, r^2= 8.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   147      0.430073  16 C  pz              161      0.430073  17 C  pz        
+   707     -0.430073  68 C  pz              721     -0.430073  69 C  pz        
+    45     -0.338722   7 C  pz               59     -0.338722   8 C  pz        
+   809      0.338722  77 C  pz              823      0.338722  78 C  pz        
+   143     -0.296816  16 C  pz              157     -0.296816  17 C  pz        
+
+ Vector  355  Occ=0.000000D+00  E= 6.872903D-01  Symmetry=b1g
+              MO Center= -1.2D-09, -5.4D-10, -2.9D-11, r^2= 7.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      0.866333   9 C  s                84     -0.866333  10 C  s         
+   278     -0.865731  29 C  s               292      0.865731  30 C  s         
+   570      0.865731  55 C  s               584     -0.865731  56 C  s         
+   778     -0.866333  75 C  s               792      0.866333  76 C  s         
+   339     -0.734982  35 C  px              353      0.734982  36 C  px        
+
+ Vector  356  Occ=0.000000D+00  E= 6.875504D-01  Symmetry=b2u
+              MO Center=  3.8D-10, -1.6D-10, -7.6D-14, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278     -0.987746  29 C  s               292      0.987746  30 C  s         
+   570     -0.987746  55 C  s               584      0.987746  56 C  s         
+    70      0.970528   9 C  s                84     -0.970528  10 C  s         
+   778      0.970528  75 C  s               792     -0.970528  76 C  s         
+   339     -0.722189  35 C  px              353      0.722189  36 C  px        
+
+ Vector  357  Occ=0.000000D+00  E= 6.895309D-01  Symmetry=b1u
+              MO Center=  1.1D-11,  3.9D-11,  1.4D-12, r^2= 6.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   427      0.439221  42 C  pz              441      0.439221  43 C  pz        
+   147      0.397902  16 C  pz              161      0.397902  17 C  pz        
+   707      0.397902  68 C  pz              721      0.397902  69 C  pz        
+   309      0.368362  31 C  pz              323      0.368362  32 C  pz        
+   545      0.368362  53 C  pz              559      0.368362  54 C  pz        
+
+ Vector  358  Occ=0.000000D+00  E= 6.905699D-01  Symmetry=au
+              MO Center=  6.1D-09, -3.8D-11, -2.9D-10, r^2= 6.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   235      0.415444  24 C  pz              249     -0.415444  25 C  pz        
+   619     -0.415444  60 C  pz              633      0.415444  61 C  pz        
+   341     -0.378454  35 C  pz              355      0.378454  36 C  pz        
+   513      0.378454  49 C  pz              527     -0.378454  50 C  pz        
+   119      0.359995  14 C  pz              133     -0.359995  15 C  pz        
+
+ Vector  359  Occ=0.000000D+00  E= 6.911484D-01  Symmetry=b1g
+              MO Center= -1.1D-08,  1.0D-09,  2.2D-10, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396      1.478650  39 C  py              410      1.478650  40 C  py        
+   456     -1.478650  45 C  py              470     -1.478650  46 C  py        
+   425     -1.331046  42 C  px              439      1.331046  43 C  px        
+    10     -1.124065   3 C  s                24      1.124065   4 C  s         
+   838      1.124065  81 C  s               852     -1.124065  82 C  s         
+
+ Vector  360  Occ=0.000000D+00  E= 6.923392D-01  Symmetry=b3g
+              MO Center= -6.3D-09,  4.6D-11, -2.0D-11, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   235      0.405174  24 C  pz              249     -0.405174  25 C  pz        
+   619      0.405174  60 C  pz              633     -0.405174  61 C  pz        
+   119      0.396019  14 C  pz              133     -0.396019  15 C  pz        
+   735      0.396019  70 C  pz              749     -0.396019  71 C  pz        
+   341     -0.352709  35 C  pz              355      0.352709  36 C  pz        
+
+ Vector  361  Occ=0.000000D+00  E= 6.973443D-01  Symmetry=b3u
+              MO Center= -1.1D-09, -6.5D-10, -2.3D-12, r^2= 5.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      0.729092  28 N  s               598     -0.729092  57 N  s         
+   308     -0.562233  31 C  py              322      0.562233  32 C  py        
+   544      0.562233  53 C  py              558     -0.562233  54 C  py        
+   306     -0.522523  31 C  s               320     -0.522523  32 C  s         
+   542      0.522523  53 C  s               556      0.522523  54 C  s         
+
+ Vector  362  Occ=0.000000D+00  E= 6.986605D-01  Symmetry=ag
+              MO Center= -7.9D-10, -3.0D-10,  1.8D-11, r^2= 5.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204      0.612694  22 C  s               218      0.612694  23 C  s         
+   644      0.612694  62 C  s               658      0.612694  63 C  s         
+   144     -0.548478  16 C  s               158     -0.548478  17 C  s         
+   264     -0.547239  28 N  s               598     -0.547239  57 N  s         
+   704     -0.548478  68 C  s               718     -0.548478  69 C  s         
+
+ Vector  363  Occ=0.000000D+00  E= 7.029941D-01  Symmetry=b3u
+              MO Center=  1.5D-08, -6.3D-09,  1.4D-11, r^2= 5.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204      0.924176  22 C  s               218      0.924176  23 C  s         
+   644     -0.924176  62 C  s               658     -0.924176  63 C  s         
+   144     -0.824416  16 C  s               158     -0.824416  17 C  s         
+   704      0.824416  68 C  s               718      0.824416  69 C  s         
+   146     -0.554306  16 C  py              160      0.554306  17 C  py        
+
+ Vector  364  Occ=0.000000D+00  E= 7.048467D-01  Symmetry=au
+              MO Center=  5.2D-09, -1.4D-11, -2.0D-11, r^2= 8.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.388475   3 C  pz               27     -0.388475   4 C  pz        
+   841     -0.388475  81 C  pz              855      0.388475  82 C  pz        
+   207      0.355032  22 C  pz              221     -0.355032  23 C  pz        
+   647     -0.355032  62 C  pz              661      0.355032  63 C  pz        
+   147     -0.299826  16 C  pz              161      0.299826  17 C  pz        
+
+ Vector  365  Occ=0.000000D+00  E= 7.073260D-01  Symmetry=b3g
+              MO Center= -5.0D-09,  1.9D-11, -6.0D-13, r^2= 8.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   147      0.366831  16 C  pz              161     -0.366831  17 C  pz        
+   707      0.366831  68 C  pz              721     -0.366831  69 C  pz        
+   207     -0.355606  22 C  pz              221      0.355606  23 C  pz        
+   647     -0.355606  62 C  pz              661      0.355606  63 C  pz        
+    13     -0.324072   3 C  pz               27      0.324072   4 C  pz        
+
+ Vector  366  Occ=0.000000D+00  E= 7.077603D-01  Symmetry=b2u
+              MO Center= -4.5D-10, -2.8D-10, -1.0D-12, r^2= 7.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204     -1.079420  22 C  s               218      1.079420  23 C  s         
+   644     -1.079420  62 C  s               658      1.079420  63 C  s         
+   144      1.005699  16 C  s               158     -1.005699  17 C  s         
+   704      1.005699  68 C  s               718     -1.005699  69 C  s         
+   205      0.521324  22 C  px              219     -0.521324  23 C  px        
+
+ Vector  367  Occ=0.000000D+00  E= 7.098654D-01  Symmetry=ag
+              MO Center= -3.1D-08,  1.5D-09,  2.1D-12, r^2= 6.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204     -0.632074  22 C  s               218     -0.632074  23 C  s         
+   644     -0.632074  62 C  s               658     -0.632074  63 C  s         
+   144      0.625803  16 C  s               158      0.625803  17 C  s         
+   704      0.625803  68 C  s               718      0.625803  69 C  s         
+   116     -0.488226  14 C  s               130     -0.488226  15 C  s         
+
+ Vector  368  Occ=0.000000D+00  E= 7.107617D-01  Symmetry=b1g
+              MO Center= -1.3D-08,  3.3D-09,  3.5D-11, r^2= 5.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204     -1.183118  22 C  s               218      1.183118  23 C  s         
+   644      1.183118  62 C  s               658     -1.183118  63 C  s         
+   144      1.138650  16 C  s               158     -1.138650  17 C  s         
+   704     -1.138650  68 C  s               718      1.138650  69 C  s         
+   396     -0.822498  39 C  py              410     -0.822498  40 C  py        
+
+ Vector  369  Occ=0.000000D+00  E= 7.153372D-01  Symmetry=b2u
+              MO Center=  1.2D-08, -3.3D-10,  2.8D-11, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      1.488119   3 C  s                24     -1.488119   4 C  s         
+   838      1.488119  81 C  s               852     -1.488119  82 C  s         
+    11      0.840416   3 C  px               25     -0.840416   4 C  px        
+   839     -0.840416  81 C  px              853      0.840416  82 C  px        
+    12      0.616809   3 C  py               26      0.616809   4 C  py        
+
+ Vector  370  Occ=0.000000D+00  E= 7.159498D-01  Symmetry=b1g
+              MO Center=  2.7D-10, -2.6D-11,  4.7D-10, r^2= 8.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      1.190499   3 C  s                24     -1.190499   4 C  s         
+   838     -1.190499  81 C  s               852      1.190499  82 C  s         
+    11      0.694523   3 C  px               25     -0.694523   4 C  px        
+   839      0.694523  81 C  px              853     -0.694523  82 C  px        
+   396      0.596538  39 C  py              410      0.596538  40 C  py        
+
+ Vector  371  Occ=0.000000D+00  E= 7.172821D-01  Symmetry=b3u
+              MO Center=  3.4D-09,  4.1D-09, -3.8D-11, r^2= 6.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      0.555225  11 N  s               764     -0.555225  74 N  s         
+   264     -0.508167  28 N  s               598      0.508167  57 N  s         
+    44     -0.457270   7 C  py               58      0.457270   8 C  py        
+   808      0.457270  77 C  py              822     -0.457270  78 C  py        
+   278     -0.358191  29 C  s               292     -0.358191  30 C  s         
+
+ Vector  372  Occ=0.000000D+00  E= 7.201130D-01  Symmetry=ag
+              MO Center=  2.4D-08,  2.9D-10, -3.3D-11, r^2= 4.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      0.453860  11 N  s               764      0.453860  74 N  s         
+   424     -0.437149  42 C  s               438     -0.437149  43 C  s         
+    44     -0.411062   7 C  py               58      0.411062   8 C  py        
+   808     -0.411062  77 C  py              822      0.411062  78 C  py        
+   278     -0.314258  29 C  s               292     -0.314258  30 C  s         
+
+ Vector  373  Occ=0.000000D+00  E= 7.228795D-01  Symmetry=b2g
+              MO Center=  6.0D-11,  2.7D-11,  1.2D-12, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   207      0.427612  22 C  pz              221      0.427612  23 C  pz        
+   647     -0.427612  62 C  pz              661     -0.427612  63 C  pz        
+    45      0.420811   7 C  pz               59      0.420811   8 C  pz        
+   809     -0.420811  77 C  pz              823     -0.420811  78 C  pz        
+   235     -0.389242  24 C  pz              249     -0.389242  25 C  pz        
+
+ Vector  374  Occ=0.000000D+00  E= 7.264873D-01  Symmetry=b1u
+              MO Center=  5.4D-11,  4.1D-11,  6.4D-11, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   427     -0.489545  42 C  pz              441     -0.489545  43 C  pz        
+   235      0.450265  24 C  pz              249      0.450265  25 C  pz        
+   619      0.450265  60 C  pz              633      0.450265  61 C  pz        
+   207     -0.360464  22 C  pz              221     -0.360464  23 C  pz        
+   647     -0.360464  62 C  pz              661     -0.360464  63 C  pz        
+
+ Vector  375  Occ=0.000000D+00  E= 7.275814D-01  Symmetry=ag
+              MO Center=  1.3D-07, -1.8D-09,  1.6D-10, r^2= 6.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98     -0.578208  11 N  s               764     -0.578208  74 N  s         
+    44      0.526406   7 C  py               58     -0.526406   8 C  py        
+   808      0.526406  77 C  py              822     -0.526406  78 C  py        
+   233     -0.410518  24 C  px              247     -0.410518  25 C  px        
+   617      0.410518  60 C  px              631      0.410518  61 C  px        
+
+ Vector  376  Occ=0.000000D+00  E= 7.288527D-01  Symmetry=b1g
+              MO Center=  7.2D-08, -1.9D-08, -8.6D-12, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      1.010121   3 C  s                24     -1.010121   4 C  s         
+   838     -1.010121  81 C  s               852      1.010121  82 C  s         
+    12      0.547745   3 C  py               26      0.547745   4 C  py        
+   840     -0.547745  81 C  py              854     -0.547745  82 C  py        
+   425     -0.512179  42 C  px              439      0.512179  43 C  px        
+
+ Vector  377  Occ=0.000000D+00  E= 7.293837D-01  Symmetry=b3u
+              MO Center= -1.5D-07,  1.5D-08,  3.6D-10, r^2= 7.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      0.576867  11 N  s               764     -0.576867  74 N  s         
+   233      0.570849  24 C  px              247      0.570849  25 C  px        
+   617      0.570849  60 C  px              631      0.570849  61 C  px        
+    44     -0.521389   7 C  py               58      0.521389   8 C  py        
+   808      0.521389  77 C  py              822     -0.521389  78 C  py        
+
+ Vector  378  Occ=0.000000D+00  E= 7.333584D-01  Symmetry=au
+              MO Center=  2.3D-09, -6.5D-11,  1.3D-11, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   147      0.460831  16 C  pz              161     -0.460831  17 C  pz        
+   707     -0.460831  68 C  pz              721      0.460831  69 C  pz        
+   207     -0.445044  22 C  pz              221      0.445044  23 C  pz        
+   647      0.445044  62 C  pz              661     -0.445044  63 C  pz        
+    13      0.392313   3 C  pz               27     -0.392313   4 C  pz        
+
+ Vector  379  Occ=0.000000D+00  E= 7.349544D-01  Symmetry=b2u
+              MO Center= -3.1D-08, -1.4D-09, -1.9D-11, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.899416   3 C  s                24     -0.899416   4 C  s         
+   838      0.899416  81 C  s               852     -0.899416  82 C  s         
+    12      0.569064   3 C  py               26      0.569064   4 C  py        
+   840      0.569064  81 C  py              854      0.569064  82 C  py        
+   339      0.443469  35 C  px              353     -0.443469  36 C  px        
+
+ Vector  380  Occ=0.000000D+00  E= 7.357147D-01  Symmetry=b2g
+              MO Center=  1.8D-08, -8.4D-11, -3.6D-10, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   281      0.545118  29 C  pz              295      0.545118  30 C  pz        
+   573     -0.545118  55 C  pz              587     -0.545118  56 C  pz        
+    73      0.511965   9 C  pz               87      0.511965  10 C  pz        
+   781     -0.511965  75 C  pz              795     -0.511965  76 C  pz        
+   235     -0.333567  24 C  pz              249     -0.333567  25 C  pz        
+
+ Vector  381  Occ=0.000000D+00  E= 7.361988D-01  Symmetry=b1u
+              MO Center= -1.8D-08,  1.2D-11, -3.5D-11, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   281      0.524854  29 C  pz              295      0.524854  30 C  pz        
+   573      0.524854  55 C  pz              587      0.524854  56 C  pz        
+    73      0.515791   9 C  pz               87      0.515791  10 C  pz        
+   781      0.515791  75 C  pz              795      0.515791  76 C  pz        
+    45     -0.366646   7 C  pz               59     -0.366646   8 C  pz        
+
+ Vector  382  Occ=0.000000D+00  E= 7.365089D-01  Symmetry=b3g
+              MO Center= -2.4D-09, -6.5D-11,  1.9D-11, r^2= 8.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.468121   3 C  pz               27     -0.468121   4 C  pz        
+   841      0.468121  81 C  pz              855     -0.468121  82 C  pz        
+   207     -0.449170  22 C  pz              221      0.449170  23 C  pz        
+   647     -0.449170  62 C  pz              661      0.449170  63 C  pz        
+   341     -0.446403  35 C  pz              355      0.446403  36 C  pz        
+
+ Vector  383  Occ=0.000000D+00  E= 7.380748D-01  Symmetry=ag
+              MO Center=  7.8D-09,  1.4D-09, -1.3D-10, r^2= 2.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      0.833023  28 N  s               598      0.833023  57 N  s         
+   306     -0.726249  31 C  s               320     -0.726249  32 C  s         
+   542     -0.726249  53 C  s               556     -0.726249  54 C  s         
+   308     -0.377600  31 C  py              322      0.377600  32 C  py        
+   544     -0.377600  53 C  py              558      0.377600  54 C  py        
+
+ Vector  384  Occ=0.000000D+00  E= 7.416289D-01  Symmetry=b1g
+              MO Center= -5.3D-08,  3.0D-09,  1.3D-11, r^2= 6.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   425     -0.502849  42 C  px              439      0.502849  43 C  px        
+   232      0.464174  24 C  s               246     -0.464174  25 C  s         
+   616     -0.464174  60 C  s               630      0.464174  61 C  s         
+   279      0.431494  29 C  px              293     -0.431494  30 C  px        
+   571      0.431494  55 C  px              585     -0.431494  56 C  px        
+
+ Vector  385  Occ=0.000000D+00  E= 7.631180D-01  Symmetry=au
+              MO Center=  1.4D-11,  8.3D-11, -7.0D-12, r^2= 3.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   397      0.657594  39 C  pz              411     -0.657594  40 C  pz        
+   457     -0.657594  45 C  pz              471      0.657594  46 C  pz        
+   235      0.375653  24 C  pz              249     -0.375653  25 C  pz        
+   393     -0.377344  39 C  pz              407      0.377344  40 C  pz        
+   453      0.377344  45 C  pz              467     -0.377344  46 C  pz        
+
+ Vector  386  Occ=0.000000D+00  E= 7.656282D-01  Symmetry=b2u
+              MO Center=  1.3D-08,  8.0D-11,  5.0D-13, r^2= 1.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   426     -1.248003  42 C  py              440     -1.248003  43 C  py        
+   424     -1.157315  42 C  s               438      1.157315  43 C  s         
+   395      1.141627  39 C  px              409     -1.141627  40 C  px        
+   455     -1.141627  45 C  px              469      1.141627  46 C  px        
+   394      0.847941  39 C  s               408     -0.847941  40 C  s         
+
+ Vector  387  Occ=0.000000D+00  E= 7.693775D-01  Symmetry=b1g
+              MO Center=  2.6D-08,  7.4D-09, -9.1D-12, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396      3.439012  39 C  py              410      3.439012  40 C  py        
+   456     -3.439012  45 C  py              470     -3.439012  46 C  py        
+   425     -2.816695  42 C  px              439      2.816695  43 C  px        
+   366      2.307792  37 N  s               380     -2.307792  38 N  s         
+   482     -2.307792  47 N  s               496      2.307792  48 N  s         
+
+ Vector  388  Occ=0.000000D+00  E= 7.699791D-01  Symmetry=b3u
+              MO Center=  2.8D-09, -8.6D-09, -4.8D-12, r^2= 2.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      0.681193  28 N  s               598     -0.681193  57 N  s         
+   307      0.632734  31 C  px              321      0.632734  32 C  px        
+   543      0.632734  53 C  px              557      0.632734  54 C  px        
+   306     -0.543235  31 C  s               320     -0.543235  32 C  s         
+   542      0.543235  53 C  s               556      0.543235  54 C  s         
+
+ Vector  389  Occ=0.000000D+00  E= 7.739355D-01  Symmetry=b2g
+              MO Center=  1.4D-08,  5.5D-11, -5.3D-12, r^2= 7.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   147      0.506414  16 C  pz              161      0.506414  17 C  pz        
+   707     -0.506414  68 C  pz              721     -0.506414  69 C  pz        
+   119     -0.371362  14 C  pz              133     -0.371362  15 C  pz        
+   735      0.371362  70 C  pz              749      0.371362  71 C  pz        
+    45      0.362026   7 C  pz               59      0.362026   8 C  pz        
+
+ Vector  390  Occ=0.000000D+00  E= 7.742341D-01  Symmetry=b1u
+              MO Center= -1.4D-08,  5.4D-12, -1.1D-12, r^2= 5.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   427      0.498058  42 C  pz              441      0.498058  43 C  pz        
+   119      0.466560  14 C  pz              133      0.466560  15 C  pz        
+   735      0.466560  70 C  pz              749      0.466560  71 C  pz        
+   147     -0.398884  16 C  pz              161     -0.398884  17 C  pz        
+   707     -0.398884  68 C  pz              721     -0.398884  69 C  pz        
+
+ Vector  391  Occ=0.000000D+00  E= 7.745132D-01  Symmetry=b2u
+              MO Center= -2.3D-08,  2.9D-09,  3.2D-11, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   366      1.515374  37 N  s               380     -1.515374  38 N  s         
+   482      1.515374  47 N  s               496     -1.515374  48 N  s         
+   339     -1.324892  35 C  px              353      1.324892  36 C  px        
+   511      1.324892  49 C  px              525     -1.324892  50 C  px        
+   395      1.310817  39 C  px              409     -1.310817  40 C  px        
+
+ Vector  392  Occ=0.000000D+00  E= 7.754612D-01  Symmetry=ag
+              MO Center= -1.1D-09, -1.5D-10,  5.4D-12, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98     -0.939004  11 N  s               764     -0.939004  74 N  s         
+    42      0.897168   7 C  s                56      0.897168   8 C  s         
+   806      0.897168  77 C  s               820      0.897168  78 C  s         
+    72     -0.645427   9 C  py               86      0.645427  10 C  py        
+   780     -0.645427  75 C  py              794      0.645427  76 C  py        
+
+ Vector  393  Occ=0.000000D+00  E= 7.755118D-01  Symmetry=b3u
+              MO Center= -1.1D-10, -8.7D-10,  1.4D-11, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98     -0.965816  11 N  s               764      0.965816  74 N  s         
+    42      0.913121   7 C  s                56      0.913121   8 C  s         
+   806     -0.913121  77 C  s               820     -0.913121  78 C  s         
+    72     -0.659075   9 C  py               86      0.659075  10 C  py        
+   780      0.659075  75 C  py              794     -0.659075  76 C  py        
+
+ Vector  394  Occ=0.000000D+00  E= 7.768750D-01  Symmetry=ag
+              MO Center= -9.2D-10, -3.0D-09,  1.2D-11, r^2= 2.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   307      0.592557  31 C  px              321      0.592557  32 C  px        
+   543     -0.592557  53 C  px              557     -0.592557  54 C  px        
+   264      0.509916  28 N  s               598      0.509916  57 N  s         
+   338     -0.500903  35 C  s               352     -0.500903  36 C  s         
+   510     -0.500903  49 C  s               524     -0.500903  50 C  s         
+
+ Vector  395  Occ=0.000000D+00  E= 7.879785D-01  Symmetry=b1u
+              MO Center=  1.3D-09, -6.2D-11, -4.5D-12, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    73      0.432492   9 C  pz               87      0.432492  10 C  pz        
+   781      0.432492  75 C  pz              795      0.432492  76 C  pz        
+   207      0.428321  22 C  pz              221      0.428321  23 C  pz        
+   647      0.428321  62 C  pz              661      0.428321  63 C  pz        
+   147     -0.374777  16 C  pz              161     -0.374777  17 C  pz        
+
+ Vector  396  Occ=0.000000D+00  E= 7.964108D-01  Symmetry=b2g
+              MO Center= -4.0D-10, -1.2D-10,  1.6D-12, r^2= 6.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    73      0.448171   9 C  pz               87      0.448171  10 C  pz        
+   781     -0.448171  75 C  pz              795     -0.448171  76 C  pz        
+   119     -0.389565  14 C  pz              133     -0.389565  15 C  pz        
+   735      0.389565  70 C  pz              749      0.389565  71 C  pz        
+   281     -0.333553  29 C  pz              295     -0.333553  30 C  pz        
+
+ Vector  397  Occ=0.000000D+00  E= 7.973680D-01  Symmetry=b3g
+              MO Center=  3.0D-10,  8.6D-11, -3.9D-11, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.431745   3 C  pz               27     -0.431745   4 C  pz        
+   841      0.431745  81 C  pz              855     -0.431745  82 C  pz        
+   281     -0.401950  29 C  pz              295      0.401950  30 C  pz        
+   573     -0.401950  55 C  pz              587      0.401950  56 C  pz        
+   341      0.394938  35 C  pz              355     -0.394938  36 C  pz        
+
+ Vector  398  Occ=0.000000D+00  E= 8.100244D-01  Symmetry=au
+              MO Center= -2.4D-10, -7.3D-11, -1.3D-11, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    73      0.418061   9 C  pz               87     -0.418061  10 C  pz        
+   781     -0.418061  75 C  pz              795      0.418061  76 C  pz        
+   397      0.366003  39 C  pz              411     -0.366003  40 C  pz        
+   457     -0.366003  45 C  pz              471      0.366003  46 C  pz        
+   281      0.342940  29 C  pz              295     -0.342940  30 C  pz        
+
+ Vector  399  Occ=0.000000D+00  E= 8.260525D-01  Symmetry=b3g
+              MO Center= -2.2D-10, -1.0D-11,  9.3D-12, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   309      0.551114  31 C  pz              323     -0.551114  32 C  pz        
+   545      0.551114  53 C  pz              559     -0.551114  54 C  pz        
+    45      0.544916   7 C  pz               59     -0.544916   8 C  pz        
+   809      0.544916  77 C  pz              823     -0.544916  78 C  pz        
+   341     -0.342196  35 C  pz              355      0.342196  36 C  pz        
+
+ Vector  400  Occ=0.000000D+00  E= 8.284134D-01  Symmetry=b2g
+              MO Center=  6.7D-12,  1.2D-10,  3.3D-12, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   235      0.755801  24 C  pz              249      0.755801  25 C  pz        
+   619     -0.755801  60 C  pz              633     -0.755801  61 C  pz        
+   101     -0.411535  11 N  pz              767      0.411535  74 N  pz        
+   179     -0.364561  20 N  pz              193     -0.364561  21 N  pz        
+   675      0.364561  64 N  pz              689      0.364561  65 N  pz        
+
+ Vector  401  Occ=0.000000D+00  E= 8.306959D-01  Symmetry=b1u
+              MO Center= -1.2D-10, -1.1D-10, -5.0D-12, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   235      0.765054  24 C  pz              249      0.765054  25 C  pz        
+   619      0.765054  60 C  pz              633      0.765054  61 C  pz        
+   101     -0.459511  11 N  pz              767     -0.459511  74 N  pz        
+   179     -0.442293  20 N  pz              193     -0.442293  21 N  pz        
+   675     -0.442293  64 N  pz              689     -0.442293  65 N  pz        
+
+ Vector  402  Occ=0.000000D+00  E= 8.310761D-01  Symmetry=au
+              MO Center=  4.5D-11,  2.5D-11,  3.5D-12, r^2= 8.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45     -0.526743   7 C  pz               59      0.526743   8 C  pz        
+   809      0.526743  77 C  pz              823     -0.526743  78 C  pz        
+   119      0.510159  14 C  pz              133     -0.510159  15 C  pz        
+   735     -0.510159  70 C  pz              749      0.510159  71 C  pz        
+    13      0.480991   3 C  pz               27     -0.480991   4 C  pz        
+
+ Vector  403  Occ=0.000000D+00  E= 8.406793D-01  Symmetry=b1u
+              MO Center=  2.2D-09, -8.0D-11,  5.8D-13, r^2= 5.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   119      0.683069  14 C  pz              133      0.683069  15 C  pz        
+   735      0.683069  70 C  pz              749      0.683069  71 C  pz        
+   179     -0.393286  20 N  pz              193     -0.393286  21 N  pz        
+   675     -0.393286  64 N  pz              689     -0.393286  65 N  pz        
+   267     -0.352192  28 N  pz              601     -0.352192  57 N  pz        
+
+ Vector  404  Occ=0.000000D+00  E= 8.512246D-01  Symmetry=b2g
+              MO Center= -2.3D-09, -3.5D-11,  1.5D-11, r^2= 5.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   119      0.639511  14 C  pz              133      0.639511  15 C  pz        
+   735     -0.639511  70 C  pz              749     -0.639511  71 C  pz        
+   309      0.526308  31 C  pz              323      0.526308  32 C  pz        
+   545     -0.526308  53 C  pz              559     -0.526308  54 C  pz        
+   179     -0.486997  20 N  pz              193     -0.486997  21 N  pz        
+
+ Vector  405  Occ=0.000000D+00  E= 8.613331D-01  Symmetry=b2u
+              MO Center=  3.2D-08, -3.0D-09, -8.2D-11, r^2= 2.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   339      2.052873  35 C  px              353     -2.052873  36 C  px        
+   511     -2.052873  49 C  px              525      2.052873  50 C  px        
+   307      1.565754  31 C  px              321     -1.565754  32 C  px        
+   543     -1.565754  53 C  px              557      1.565754  54 C  px        
+   426     -1.419112  42 C  py              440     -1.419112  43 C  py        
+
+ Vector  406  Occ=0.000000D+00  E= 8.627551D-01  Symmetry=b3g
+              MO Center= -4.6D-11,  2.1D-10,  8.8D-11, r^2= 6.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   119      0.564790  14 C  pz              133     -0.564790  15 C  pz        
+   735      0.564790  70 C  pz              749     -0.564790  71 C  pz        
+   397     -0.554926  39 C  pz              411      0.554926  40 C  pz        
+   427      0.557443  42 C  pz              441     -0.557443  43 C  pz        
+   457     -0.554926  45 C  pz              471      0.554926  46 C  pz        
+
+ Vector  407  Occ=0.000000D+00  E= 8.644570D-01  Symmetry=b1g
+              MO Center= -4.3D-08,  1.7D-10, -5.2D-12, r^2= 2.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396      2.152993  39 C  py              410      2.152993  40 C  py        
+   456     -2.152993  45 C  py              470     -2.152993  46 C  py        
+   425     -1.481130  42 C  px              439      1.481130  43 C  px        
+   280      0.928475  29 C  py              294      0.928475  30 C  py        
+   572     -0.928475  55 C  py              586     -0.928475  56 C  py        
+
+ Vector  408  Occ=0.000000D+00  E= 8.697917D-01  Symmetry=au
+              MO Center=  9.7D-11,  1.0D-10, -9.1D-13, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      0.566302   7 C  pz               59     -0.566302   8 C  pz        
+   809     -0.566302  77 C  pz              823      0.566302  78 C  pz        
+    73     -0.551420   9 C  pz               87      0.551420  10 C  pz        
+   781      0.551420  75 C  pz              795     -0.551420  76 C  pz        
+   309     -0.547111  31 C  pz              323      0.547111  32 C  pz        
+
+ Vector  409  Occ=0.000000D+00  E= 8.701083D-01  Symmetry=b3g
+              MO Center=  9.3D-11,  2.5D-11,  7.4D-13, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      0.612167   7 C  pz               59     -0.612167   8 C  pz        
+   809      0.612167  77 C  pz              823     -0.612167  78 C  pz        
+   309     -0.594573  31 C  pz              323      0.594573  32 C  pz        
+   545     -0.594573  53 C  pz              559      0.594573  54 C  pz        
+    73     -0.486504   9 C  pz               87      0.486504  10 C  pz        
+
+ Vector  410  Occ=0.000000D+00  E= 8.705698D-01  Symmetry=b3u
+              MO Center= -3.8D-11,  7.7D-11,  2.5D-12, r^2= 5.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   232     -0.976254  24 C  s               246     -0.976254  25 C  s         
+   616      0.976254  60 C  s               630      0.976254  61 C  s         
+   116      0.898277  14 C  s               130      0.898277  15 C  s         
+   732     -0.898277  70 C  s               746     -0.898277  71 C  s         
+   234     -0.826481  24 C  py              248      0.826481  25 C  py        
+
+ Vector  411  Occ=0.000000D+00  E= 8.709573D-01  Symmetry=ag
+              MO Center= -2.1D-11,  3.2D-09,  2.3D-13, r^2= 6.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   232     -0.986763  24 C  s               246     -0.986763  25 C  s         
+   616     -0.986763  60 C  s               630     -0.986763  61 C  s         
+   116      0.912490  14 C  s               130      0.912490  15 C  s         
+   732      0.912490  70 C  s               746      0.912490  71 C  s         
+   234     -0.838142  24 C  py              248      0.838142  25 C  py        
+
+ Vector  412  Occ=0.000000D+00  E= 8.760626D-01  Symmetry=b3u
+              MO Center=  2.1D-10,  2.1D-10, -5.2D-12, r^2= 9.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   117     -1.071452  14 C  px              131     -1.071452  15 C  px        
+   733     -1.071452  70 C  px              747     -1.071452  71 C  px        
+    98     -1.045952  11 N  s               764      1.045952  74 N  s         
+    44      0.991506   7 C  py               58     -0.991506   8 C  py        
+   808     -0.991506  77 C  py              822      0.991506  78 C  py        
+
+ Vector  413  Occ=0.000000D+00  E= 8.761671D-01  Symmetry=ag
+              MO Center= -8.0D-11,  2.9D-10,  1.6D-12, r^2= 9.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   117     -1.077763  14 C  px              131     -1.077763  15 C  px        
+   733      1.077763  70 C  px              747      1.077763  71 C  px        
+    98     -1.026894  11 N  s               764     -1.026894  74 N  s         
+    44      0.987684   7 C  py               58     -0.987684   8 C  py        
+   808      0.987684  77 C  py              822     -0.987684  78 C  py        
+
+ Vector  414  Occ=0.000000D+00  E= 8.867437D-01  Symmetry=b1g
+              MO Center= -1.9D-07, -3.2D-09, -1.2D-11, r^2= 5.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   339      1.996180  35 C  px              353     -1.996180  36 C  px        
+   511      1.996180  49 C  px              525     -1.996180  50 C  px        
+   279     -1.694551  29 C  px              293      1.694551  30 C  px        
+   571     -1.694551  55 C  px              585      1.694551  56 C  px        
+   307      1.501021  31 C  px              321     -1.501021  32 C  px        
+
+ Vector  415  Occ=0.000000D+00  E= 8.871369D-01  Symmetry=au
+              MO Center= -7.3D-12,  3.2D-11,  1.8D-11, r^2= 5.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   235      0.617107  24 C  pz              249     -0.617107  25 C  pz        
+   341      0.614458  35 C  pz              355     -0.614458  36 C  pz        
+   513     -0.614458  49 C  pz              527      0.614458  50 C  pz        
+   619     -0.617107  60 C  pz              633      0.617107  61 C  pz        
+   119     -0.359387  14 C  pz              133      0.359387  15 C  pz        
+
+ Vector  416  Occ=0.000000D+00  E= 8.886743D-01  Symmetry=b2u
+              MO Center=  2.1D-07, -9.0D-09, -6.5D-12, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   233      1.423107  24 C  px              247     -1.423107  25 C  px        
+   617     -1.423107  60 C  px              631      1.423107  61 C  px        
+   306     -1.032903  31 C  s               320      1.032903  32 C  s         
+   542     -1.032903  53 C  s               556      1.032903  54 C  s         
+   339     -1.026998  35 C  px              353      1.026998  36 C  px        
+
+ Vector  417  Occ=0.000000D+00  E= 8.983072D-01  Symmetry=b3u
+              MO Center= -2.4D-12,  2.8D-09,  3.0D-12, r^2= 5.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   394      0.725965  39 C  s               408      0.725965  40 C  s         
+   454     -0.725965  45 C  s               468     -0.725965  46 C  s         
+   205      0.590709  22 C  px              219      0.590709  23 C  px        
+   645      0.590709  62 C  px              659      0.590709  63 C  px        
+   116      0.574946  14 C  s               130      0.574946  15 C  s         
+
+ Vector  418  Occ=0.000000D+00  E= 8.984124D-01  Symmetry=ag
+              MO Center=  1.6D-10,  7.3D-09,  3.3D-12, r^2= 5.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   280     -0.634298  29 C  py              294      0.634298  30 C  py        
+   572     -0.634298  55 C  py              586      0.634298  56 C  py        
+   205      0.610642  22 C  px              219      0.610642  23 C  px        
+   645     -0.610642  62 C  px              659     -0.610642  63 C  px        
+   339     -0.556463  35 C  px              353     -0.556463  36 C  px        
+
+ Vector  419  Occ=0.000000D+00  E= 9.068344D-01  Symmetry=ag
+              MO Center= -2.8D-11,  4.5D-10,  1.6D-12, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      1.177051   7 C  py               58     -1.177051   8 C  py        
+   808      1.177051  77 C  py              822     -1.177051  78 C  py        
+    11     -1.069608   3 C  px               25     -1.069608   4 C  px        
+   839      1.069608  81 C  px              853      1.069608  82 C  px        
+    70      1.031348   9 C  s                84      1.031348  10 C  s         
+
+ Vector  420  Occ=0.000000D+00  E= 9.072218D-01  Symmetry=b3u
+              MO Center= -1.4D-11, -3.5D-10, -2.3D-12, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      1.174946   7 C  py               58     -1.174946   8 C  py        
+   808     -1.174946  77 C  py              822      1.174946  78 C  py        
+    11     -1.059312   3 C  px               25     -1.059312   4 C  px        
+   839     -1.059312  81 C  px              853     -1.059312  82 C  px        
+    70      1.023770   9 C  s                84      1.023770  10 C  s         
+
+ Vector  421  Occ=0.000000D+00  E= 9.098241D-01  Symmetry=b1g
+              MO Center= -1.7D-08,  2.2D-10, -9.1D-12, r^2= 5.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   425     -1.848320  42 C  px              439      1.848320  43 C  px        
+   396      1.781735  39 C  py              410      1.781735  40 C  py        
+   456     -1.781735  45 C  py              470     -1.781735  46 C  py        
+   339     -1.167425  35 C  px              353      1.167425  36 C  px        
+   511     -1.167425  49 C  px              525      1.167425  50 C  px        
+
+ Vector  422  Occ=0.000000D+00  E= 9.116265D-01  Symmetry=b1u
+              MO Center=  4.1D-09, -1.3D-11,  4.5D-12, r^2= 3.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   369      0.509721  37 N  pz              383      0.509721  38 N  pz        
+   485      0.509721  47 N  pz              499      0.509721  48 N  pz        
+   341     -0.403399  35 C  pz              355     -0.403399  36 C  pz        
+   513     -0.403399  49 C  pz              527     -0.403399  50 C  pz        
+   101     -0.400020  11 N  pz              767     -0.400020  74 N  pz        
+
+ Vector  423  Occ=0.000000D+00  E= 9.132251D-01  Symmetry=b2u
+              MO Center= -1.5D-07, -4.0D-09,  6.3D-12, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   145      1.211253  16 C  px              159     -1.211253  17 C  px        
+   705     -1.211253  68 C  px              719      1.211253  69 C  px        
+    72      1.059543   9 C  py               86      1.059543  10 C  py        
+   205      1.058887  22 C  px              219     -1.058887  23 C  px        
+   645     -1.058887  62 C  px              659      1.058887  63 C  px        
+
+ Vector  424  Occ=0.000000D+00  E= 9.138202D-01  Symmetry=b2g
+              MO Center= -3.8D-09, -1.3D-11,  3.8D-12, r^2= 1.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   369      0.722702  37 N  pz              383      0.722702  38 N  pz        
+   485     -0.722702  47 N  pz              499     -0.722702  48 N  pz        
+   365     -0.435465  37 N  pz              379     -0.435465  38 N  pz        
+   481      0.435465  47 N  pz              495      0.435465  48 N  pz        
+   341     -0.313285  35 C  pz              355     -0.313285  36 C  pz        
+
+ Vector  425  Occ=0.000000D+00  E= 9.152386D-01  Symmetry=b1g
+              MO Center=  1.6D-07,  1.3D-10, -3.4D-13, r^2= 9.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   145      1.213147  16 C  px              159     -1.213147  17 C  px        
+   705      1.213147  68 C  px              719     -1.213148  69 C  px        
+    72      1.059370   9 C  py               86      1.059370  10 C  py        
+   780     -1.059370  75 C  py              794     -1.059370  76 C  py        
+   205      0.896053  22 C  px              219     -0.896053  23 C  px        
+
+ Vector  426  Occ=0.000000D+00  E= 9.181226D-01  Symmetry=b3g
+              MO Center=  7.3D-09, -3.4D-11,  1.6D-11, r^2= 6.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   179      0.674409  20 N  pz              193     -0.674409  21 N  pz        
+   675      0.674409  64 N  pz              689     -0.674409  65 N  pz        
+   235     -0.566890  24 C  pz              249      0.566890  25 C  pz        
+   619     -0.566890  60 C  pz              633      0.566890  61 C  pz        
+   397      0.499799  39 C  pz              411     -0.499799  40 C  pz        
+
+ Vector  427  Occ=0.000000D+00  E= 9.200862D-01  Symmetry=b2u
+              MO Center=  6.1D-08,  1.7D-09,  1.4D-10, r^2= 4.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   426      3.166278  42 C  py              440      3.166278  43 C  py        
+   395     -2.314305  39 C  px              409      2.314305  40 C  px        
+   455      2.314305  45 C  px              469     -2.314305  46 C  px        
+   394     -2.130915  39 C  s               408      2.130915  40 C  s         
+   454     -2.130915  45 C  s               468      2.130915  46 C  s         
+
+ Vector  428  Occ=0.000000D+00  E= 9.216862D-01  Symmetry=au
+              MO Center= -7.3D-09,  1.6D-11, -9.4D-12, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   179      0.718071  20 N  pz              193     -0.718071  21 N  pz        
+   675     -0.718071  64 N  pz              689      0.718071  65 N  pz        
+   119     -0.518603  14 C  pz              133      0.518603  15 C  pz        
+   735      0.518603  70 C  pz              749     -0.518603  71 C  pz        
+   309     -0.443066  31 C  pz              323      0.443066  32 C  pz        
+
+ Vector  429  Occ=0.000000D+00  E= 9.224536D-01  Symmetry=b2u
+              MO Center=  3.1D-07, -1.6D-08, -1.3D-10, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   426      2.170304  42 C  py              440      2.170304  43 C  py        
+   395     -1.485354  39 C  px              409      1.485354  40 C  px        
+   455      1.485354  45 C  px              469     -1.485354  46 C  px        
+   394     -1.405386  39 C  s               408      1.405386  40 C  s         
+   454     -1.405386  45 C  s               468      1.405386  46 C  s         
+
+ Vector  430  Occ=0.000000D+00  E= 9.226881D-01  Symmetry=b3u
+              MO Center=  4.6D-11,  4.6D-10, -9.8D-12, r^2= 9.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   145      1.381603  16 C  px              159      1.381602  17 C  px        
+   705      1.381602  68 C  px              719      1.381603  69 C  px        
+   205      1.261970  22 C  px              219      1.261970  23 C  px        
+   645      1.261970  62 C  px              659      1.261970  63 C  px        
+   204     -1.036640  22 C  s               218     -1.036640  23 C  s         
+
+ Vector  431  Occ=0.000000D+00  E= 9.230541D-01  Symmetry=ag
+              MO Center=  3.2D-09,  9.9D-09, -5.6D-13, r^2= 9.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   145      1.374733  16 C  px              159      1.374733  17 C  px        
+   705     -1.374733  68 C  px              719     -1.374733  69 C  px        
+   205      1.238960  22 C  px              219      1.238960  23 C  px        
+   645     -1.238960  62 C  px              659     -1.238960  63 C  px        
+   204     -1.074119  22 C  s               218     -1.074119  23 C  s         
+
+ Vector  432  Occ=0.000000D+00  E= 9.247605D-01  Symmetry=b1g
+              MO Center= -3.7D-07,  5.3D-11, -2.2D-11, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      1.483093  16 C  s               158     -1.483093  17 C  s         
+   704     -1.483092  68 C  s               718      1.483092  69 C  s         
+    71     -1.260206   9 C  px               85      1.260206  10 C  px        
+   779     -1.260205  75 C  px              793      1.260205  76 C  px        
+    42      1.089988   7 C  s                56     -1.089988   8 C  s         
+
+ Vector  433  Occ=0.000000D+00  E= 9.329997D-01  Symmetry=b3g
+              MO Center=  4.6D-11, -4.0D-11, -2.5D-11, r^2= 2.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   397      1.214247  39 C  pz              411     -1.214247  40 C  pz        
+   457      1.214247  45 C  pz              471     -1.214247  46 C  pz        
+   427     -0.952617  42 C  pz              441      0.952617  43 C  pz        
+   341     -0.486450  35 C  pz              355      0.486450  36 C  pz        
+   513     -0.486450  49 C  pz              527      0.486450  50 C  pz        
+
+ Vector  434  Occ=0.000000D+00  E= 9.380902D-01  Symmetry=b2u
+              MO Center=  3.4D-08, -1.0D-08, -3.9D-12, r^2= 7.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306      1.495101  31 C  s               320     -1.495101  32 C  s         
+   542      1.495101  53 C  s               556     -1.495101  54 C  s         
+   339      1.265972  35 C  px              353     -1.265972  36 C  px        
+   511     -1.265972  49 C  px              525      1.265972  50 C  px        
+    10     -1.238834   3 C  s                24      1.238834   4 C  s         
+
+ Vector  435  Occ=0.000000D+00  E= 9.393716D-01  Symmetry=b1g
+              MO Center= -6.9D-08, -3.9D-09, -2.6D-12, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      1.876587   3 C  s                24     -1.876587   4 C  s         
+   838     -1.876587  81 C  s               852      1.876586  82 C  s         
+    12      1.683451   3 C  py               26      1.683451   4 C  py        
+   840     -1.683451  81 C  py              854     -1.683451  82 C  py        
+    11      1.385084   3 C  px               25     -1.385084   4 C  px        
+
+ Vector  436  Occ=0.000000D+00  E= 9.399847D-01  Symmetry=b2u
+              MO Center=  1.2D-08,  4.4D-09,  3.3D-11, r^2= 8.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      1.383471   3 C  s                24     -1.383471   4 C  s         
+   838      1.383471  81 C  s               852     -1.383471  82 C  s         
+    11      1.335941   3 C  px               25     -1.335941   4 C  px        
+   839     -1.335941  81 C  px              853      1.335941  82 C  px        
+    12      1.238384   3 C  py               26      1.238384   4 C  py        
+
+ Vector  437  Occ=0.000000D+00  E= 9.400403D-01  Symmetry=ag
+              MO Center= -1.7D-10,  1.2D-08, -1.0D-12, r^2= 1.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   426      2.753197  42 C  py              440     -2.753197  43 C  py        
+   418      1.958144  41 H  s               448      1.958144  44 H  s         
+   395     -1.126167  39 C  px              409     -1.126167  40 C  px        
+   455      1.126167  45 C  px              469      1.126167  46 C  px        
+   422     -0.673924  42 C  py              436      0.673924  43 C  py        
+
+ Vector  438  Occ=0.000000D+00  E= 9.418664D-01  Symmetry=b3u
+              MO Center= -1.7D-09,  3.8D-09,  1.6D-12, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144     -1.579278  16 C  s               158     -1.579278  17 C  s         
+   704      1.579278  68 C  s               718      1.579278  69 C  s         
+    71      1.475585   9 C  px               85      1.475585  10 C  px        
+   779      1.475585  75 C  px              793      1.475585  76 C  px        
+   118     -1.383411  14 C  py              132      1.383411  15 C  py        
+
+ Vector  439  Occ=0.000000D+00  E= 9.421762D-01  Symmetry=ag
+              MO Center= -1.3D-11,  1.3D-09, -4.8D-12, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144     -1.507566  16 C  s               158     -1.507566  17 C  s         
+   704     -1.507566  68 C  s               718     -1.507566  69 C  s         
+    71      1.419361   9 C  px               85      1.419361  10 C  px        
+   779     -1.419361  75 C  px              793     -1.419361  76 C  px        
+   146     -1.350319  16 C  py              160      1.350319  17 C  py        
+
+ Vector  440  Occ=0.000000D+00  E= 9.535613D-01  Symmetry=b2g
+              MO Center= -1.8D-12,  9.0D-12,  3.3D-13, r^2= 6.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   267      0.837654  28 N  pz              601     -0.837654  57 N  pz        
+   101     -0.718169  11 N  pz              767      0.718169  74 N  pz        
+   309     -0.565365  31 C  pz              323     -0.565365  32 C  pz        
+   545      0.565365  53 C  pz              559      0.565365  54 C  pz        
+   263     -0.443736  28 N  pz              597      0.443736  57 N  pz        
+
+ Vector  441  Occ=0.000000D+00  E= 9.563594D-01  Symmetry=b2u
+              MO Center=  1.4D-08, -5.1D-10, -7.3D-12, r^2= 8.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70     -1.539433   9 C  s                84      1.539433  10 C  s         
+   778     -1.539433  75 C  s               792      1.539433  76 C  s         
+    11      1.429940   3 C  px               25     -1.429940   4 C  px        
+   839     -1.429940  81 C  px              853      1.429940  82 C  px        
+   278      1.381947  29 C  s               292     -1.381947  30 C  s         
+
+ Vector  442  Occ=0.000000D+00  E= 9.566792D-01  Symmetry=b3u
+              MO Center= -1.7D-09,  2.7D-10,  1.4D-11, r^2= 3.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   394     -1.616521  39 C  s               408     -1.616521  40 C  s         
+   454      1.616521  45 C  s               468      1.616521  46 C  s         
+   279      1.542237  29 C  px              293      1.542237  30 C  px        
+   571      1.542237  55 C  px              585      1.542237  56 C  px        
+   425     -1.164144  42 C  px              439     -1.164144  43 C  px        
+
+ Vector  443  Occ=0.000000D+00  E= 9.573470D-01  Symmetry=b1g
+              MO Center=  8.7D-09, -4.6D-11,  3.8D-13, r^2= 7.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   206      1.363726  22 C  py              220      1.363726  23 C  py        
+   646     -1.363726  62 C  py              660     -1.363726  63 C  py        
+    70      1.350131   9 C  s                84     -1.350131  10 C  s         
+   278     -1.348217  29 C  s               292      1.348217  30 C  s         
+   570      1.348217  55 C  s               584     -1.348217  56 C  s         
+
+ Vector  444  Occ=0.000000D+00  E= 9.601635D-01  Symmetry=b1g
+              MO Center=  3.8D-08,  4.0D-10, -7.4D-11, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396      1.878399  39 C  py              410      1.878399  40 C  py        
+   456     -1.878399  45 C  py              470     -1.878399  46 C  py        
+    11      1.323408   3 C  px               25     -1.323408   4 C  px        
+   839      1.323408  81 C  px              853     -1.323408  82 C  px        
+   306      1.112417  31 C  s               320     -1.112417  32 C  s         
+
+ Vector  445  Occ=0.000000D+00  E= 9.630086D-01  Symmetry=b2u
+              MO Center= -3.9D-08, -5.6D-08,  1.1D-11, r^2= 5.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   232      1.531631  24 C  s               246     -1.531631  25 C  s         
+   616      1.531631  60 C  s               630     -1.531631  61 C  s         
+   279      1.283727  29 C  px              293     -1.283727  30 C  px        
+   571     -1.283727  55 C  px              585      1.283727  56 C  px        
+    11      1.131712   3 C  px               25     -1.131712   4 C  px        
+
+ Vector  446  Occ=0.000000D+00  E= 9.645009D-01  Symmetry=b1u
+              MO Center= -3.6D-10,  1.9D-11, -1.4D-10, r^2= 5.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   101      0.742409  11 N  pz              767      0.742409  74 N  pz        
+   267     -0.679203  28 N  pz              601     -0.679203  57 N  pz        
+   309      0.615513  31 C  pz              323      0.615513  32 C  pz        
+   545      0.615513  53 C  pz              559      0.615513  54 C  pz        
+    97     -0.426325  11 N  pz              763     -0.426325  74 N  pz        
+
+ Vector  447  Occ=0.000000D+00  E= 9.646329D-01  Symmetry=ag
+              MO Center= -3.8D-12,  5.9D-08,  1.6D-10, r^2= 3.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   279      1.509638  29 C  px              293      1.509638  30 C  px        
+   571     -1.509638  55 C  px              585     -1.509638  56 C  px        
+   264     -1.217962  28 N  s               598     -1.217962  57 N  s         
+   330     -0.962826  33 H  s               332     -0.962826  34 H  s         
+   534     -0.962826  51 H  s               536     -0.962826  52 H  s         
+
+ Vector  448  Occ=0.000000D+00  E= 9.724791D-01  Symmetry=b1u
+              MO Center= -3.1D-09,  3.1D-11,  2.0D-11, r^2= 5.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   267      0.736543  28 N  pz              601      0.736543  57 N  pz        
+   101      0.548013  11 N  pz              767      0.548013  74 N  pz        
+   309     -0.458465  31 C  pz              323     -0.458465  32 C  pz        
+   545     -0.458465  53 C  pz              559     -0.458465  54 C  pz        
+   179     -0.446661  20 N  pz              193     -0.446661  21 N  pz        
+
+ Vector  449  Occ=0.000000D+00  E= 9.744086D-01  Symmetry=b2g
+              MO Center=  3.3D-09,  8.4D-11,  3.9D-11, r^2= 6.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   101      0.656638  11 N  pz              767     -0.656638  74 N  pz        
+   267      0.561275  28 N  pz              601     -0.561275  57 N  pz        
+   179     -0.472820  20 N  pz              193     -0.472820  21 N  pz        
+   675      0.472820  64 N  pz              689      0.472820  65 N  pz        
+    97     -0.400897  11 N  pz              763      0.400897  74 N  pz        
+
+ Vector  450  Occ=0.000000D+00  E= 9.880781D-01  Symmetry=b3u
+              MO Center= -1.3D-07,  7.4D-10, -1.8D-11, r^2= 5.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      0.924880  28 N  s               598     -0.924880  57 N  s         
+   206      0.904538  22 C  py              220     -0.904538  23 C  py        
+   646     -0.904538  62 C  py              660      0.904538  63 C  py        
+   234      0.888823  24 C  py              248     -0.888823  25 C  py        
+   308     -0.886037  31 C  py              322      0.886037  32 C  py        
+
+ Vector  451  Occ=0.000000D+00  E= 9.892341D-01  Symmetry=ag
+              MO Center=  1.3D-07,  2.0D-10, -3.4D-12, r^2= 6.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   234      0.943639  24 C  py              248     -0.943639  25 C  py        
+   618      0.943639  60 C  py              632     -0.943639  61 C  py        
+   278     -0.850372  29 C  s               292     -0.850372  30 C  s         
+   570     -0.850372  55 C  s               584     -0.850372  56 C  s         
+   206      0.835432  22 C  py              220     -0.835432  23 C  py        
+
+ Vector  452  Occ=0.000000D+00  E= 9.908563D-01  Symmetry=b1g
+              MO Center= -1.1D-09,  2.8D-09, -1.1D-11, r^2= 3.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396      3.028991  39 C  py              410      3.028991  40 C  py        
+   456     -3.028991  45 C  py              470     -3.028991  46 C  py        
+   425     -2.069793  42 C  px              439      2.069793  43 C  px        
+   367      1.952804  37 N  px              381     -1.952804  38 N  px        
+   483      1.952804  47 N  px              497     -1.952804  48 N  px        
+
+ Vector  453  Occ=0.000000D+00  E= 9.961614D-01  Symmetry=b3g
+              MO Center=  2.8D-10,  3.9D-11, -8.6D-10, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   369     -0.968957  37 N  pz              383      0.968957  38 N  pz        
+   485     -0.968957  47 N  pz              499      0.968957  48 N  pz        
+   341      0.925977  35 C  pz              355     -0.925977  36 C  pz        
+   513      0.925977  49 C  pz              527     -0.925977  50 C  pz        
+   397      0.829410  39 C  pz              411     -0.829410  40 C  pz        
+
+ Vector  454  Occ=0.000000D+00  E= 9.962772D-01  Symmetry=b2u
+              MO Center= -1.4D-09,  6.7D-11,  8.6D-10, r^2= 8.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.336361   3 C  px               25     -1.336361   4 C  px        
+   839     -1.336361  81 C  px              853      1.336361  82 C  px        
+    42     -1.292596   7 C  s                56      1.292596   8 C  s         
+   806     -1.292596  77 C  s               820      1.292596  78 C  s         
+    12     -1.170070   3 C  py               26     -1.170070   4 C  py        
+
+ Vector  455  Occ=0.000000D+00  E= 9.964300D-01  Symmetry=b3u
+              MO Center=  9.8D-11, -5.7D-09,  7.1D-12, r^2= 4.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   394      1.881030  39 C  s               408      1.881030  40 C  s         
+   454     -1.881030  45 C  s               468     -1.881030  46 C  s         
+   425      1.376528  42 C  px              439      1.376528  43 C  px        
+   338     -0.944049  35 C  s               352     -0.944049  36 C  s         
+   510      0.944049  49 C  s               524      0.944049  50 C  s         
+
+ Vector  456  Occ=0.000000D+00  E= 1.002438D+00  Symmetry=b1g
+              MO Center= -4.6D-08, -7.5D-09, -1.2D-12, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      1.657968   7 C  s                56     -1.657968   8 C  s         
+   806     -1.657968  77 C  s               820      1.657968  78 C  s         
+    11     -1.445022   3 C  px               25      1.445022   4 C  px        
+   839     -1.445022  81 C  px              853      1.445022  82 C  px        
+    12      1.274657   3 C  py               26      1.274657   4 C  py        
+
+ Vector  457  Occ=0.000000D+00  E= 1.004831D+00  Symmetry=ag
+              MO Center= -7.6D-10, -1.3D-09,  5.5D-12, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   146      1.292367  16 C  py              160     -1.292367  17 C  py        
+   706      1.292367  68 C  py              720     -1.292367  69 C  py        
+   234     -1.185367  24 C  py              248      1.185367  25 C  py        
+   618     -1.185367  60 C  py              632      1.185367  61 C  py        
+   206     -1.138594  22 C  py              220      1.138594  23 C  py        
+
+ Vector  458  Occ=0.000000D+00  E= 1.009832D+00  Symmetry=b2u
+              MO Center=  4.3D-08, -5.3D-09,  3.1D-12, r^2= 6.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      1.616105  42 C  s               438     -1.616105  43 C  s         
+    42      1.180383   7 C  s                56     -1.180383   8 C  s         
+   806      1.180383  77 C  s               820     -1.180383  78 C  s         
+   395     -1.151762  39 C  px              409      1.151762  40 C  px        
+   455      1.151762  45 C  px              469     -1.151762  46 C  px        
+
+ Vector  459  Occ=0.000000D+00  E= 1.012963D+00  Symmetry=b3u
+              MO Center=  3.5D-08, -3.5D-09, -3.5D-12, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   394      1.473422  39 C  s               408      1.473422  40 C  s         
+   454     -1.473422  45 C  s               468     -1.473422  46 C  s         
+   205      1.244716  22 C  px              219      1.244716  23 C  px        
+   645      1.244716  62 C  px              659      1.244716  63 C  px        
+   145      1.142678  16 C  px              159      1.142678  17 C  px        
+
+ Vector  460  Occ=0.000000D+00  E= 1.022801D+00  Symmetry=ag
+              MO Center= -3.5D-08,  5.8D-09,  7.4D-12, r^2= 5.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338      1.186677  35 C  s               352      1.186677  36 C  s         
+   510      1.186677  49 C  s               524      1.186677  50 C  s         
+   145     -0.940699  16 C  px              159     -0.940699  17 C  px        
+   705      0.940699  68 C  px              719      0.940699  69 C  px        
+   205     -0.795968  22 C  px              219     -0.795968  23 C  px        
+
+ Vector  461  Occ=0.000000D+00  E= 1.032531D+00  Symmetry=b1g
+              MO Center= -1.9D-08,  1.4D-09,  6.3D-12, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    72      0.743148   9 C  py               86      0.743148  10 C  py        
+   780     -0.743148  75 C  py              794     -0.743148  76 C  py        
+   204      0.714303  22 C  s               218     -0.714303  23 C  s         
+   308      0.713648  31 C  py              322      0.713648  32 C  py        
+   544     -0.713648  53 C  py              558     -0.713648  54 C  py        
+
+ Vector  462  Occ=0.000000D+00  E= 1.034409D+00  Symmetry=b3u
+              MO Center= -6.1D-09, -6.9D-09, -3.7D-12, r^2= 3.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   394      2.388692  39 C  s               408      2.388692  40 C  s         
+   454     -2.388692  45 C  s               468     -2.388692  46 C  s         
+   425      2.273582  42 C  px              439      2.273582  43 C  px        
+   396     -1.490879  39 C  py              410      1.490879  40 C  py        
+   456      1.490879  45 C  py              470     -1.490879  46 C  py        
+
+ Vector  463  Occ=0.000000D+00  E= 1.037333D+00  Symmetry=au
+              MO Center= -3.5D-10,  8.8D-12, -2.8D-11, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   369     -0.980560  37 N  pz              383      0.980560  38 N  pz        
+   485      0.980560  47 N  pz              499     -0.980560  48 N  pz        
+   341      0.892221  35 C  pz              355     -0.892221  36 C  pz        
+   513     -0.892221  49 C  pz              527      0.892221  50 C  pz        
+   397      0.837614  39 C  pz              411     -0.837614  40 C  pz        
+
+ Vector  464  Occ=0.000000D+00  E= 1.037764D+00  Symmetry=b2u
+              MO Center=  1.4D-09, -4.1D-08, -2.5D-11, r^2= 7.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      1.392318  42 C  s               438     -1.392318  43 C  s         
+   395     -0.987340  39 C  px              409      0.987340  40 C  px        
+   455      0.987340  45 C  px              469     -0.987340  46 C  px        
+   204      0.930834  22 C  s               218     -0.930834  23 C  s         
+   644      0.930834  62 C  s               658     -0.930834  63 C  s         
+
+ Vector  465  Occ=0.000000D+00  E= 1.039331D+00  Symmetry=b3u
+              MO Center=  7.7D-12,  1.0D-08, -7.9D-12, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.830635   3 C  s                24      0.830635   4 C  s         
+   838     -0.830635  81 C  s               852     -0.830635  82 C  s         
+   117      0.782761  14 C  px              131      0.782761  15 C  px        
+   733      0.782761  70 C  px              747      0.782761  71 C  px        
+    71      0.746784   9 C  px               85      0.746784  10 C  px        
+
+ Vector  466  Occ=0.000000D+00  E= 1.039722D+00  Symmetry=ag
+              MO Center= -1.5D-09,  4.7D-08, -9.4D-12, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204     -0.819551  22 C  s               218     -0.819551  23 C  s         
+   644     -0.819551  62 C  s               658     -0.819551  63 C  s         
+    10      0.792019   3 C  s                24      0.792019   4 C  s         
+   838      0.792019  81 C  s               852      0.792019  82 C  s         
+    71      0.710242   9 C  px               85      0.710242  10 C  px        
+
+ Vector  467  Occ=0.000000D+00  E= 1.041903D+00  Symmetry=b2u
+              MO Center=  1.2D-08,  1.1D-11,  9.0D-13, r^2= 8.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   118      1.670575  14 C  py              132      1.670575  15 C  py        
+   734      1.670575  70 C  py              748      1.670575  71 C  py        
+   177      1.343929  20 N  px              191     -1.343929  21 N  px        
+   673     -1.343929  64 N  px              687      1.343929  65 N  px        
+   234     -1.325313  24 C  py              248     -1.325313  25 C  py        
+
+ Vector  468  Occ=0.000000D+00  E= 1.042463D+00  Symmetry=b1g
+              MO Center= -1.0D-08,  8.4D-09, -7.9D-12, r^2= 7.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   118      1.670802  14 C  py              132      1.670802  15 C  py        
+   734     -1.670802  70 C  py              748     -1.670802  71 C  py        
+   177      1.357116  20 N  px              191     -1.357116  21 N  px        
+   234     -1.353109  24 C  py              248     -1.353109  25 C  py        
+   618      1.353109  60 C  py              632      1.353109  61 C  py        
+
+ Vector  469  Occ=0.000000D+00  E= 1.055843D+00  Symmetry=ag
+              MO Center=  7.4D-09, -4.1D-09, -8.6D-12, r^2= 9.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      1.190350   3 C  s                24      1.190350   4 C  s         
+   838      1.190350  81 C  s               852      1.190350  82 C  s         
+   144      1.087757  16 C  s               158      1.087757  17 C  s         
+   704      1.087757  68 C  s               718      1.087757  69 C  s         
+   232     -0.888473  24 C  s               246     -0.888473  25 C  s         
+
+ Vector  470  Occ=0.000000D+00  E= 1.057027D+00  Symmetry=b3u
+              MO Center=  9.3D-11, -9.9D-10,  3.8D-13, r^2= 9.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      1.147591   3 C  s                24      1.147591   4 C  s         
+   838     -1.147591  81 C  s               852     -1.147591  82 C  s         
+   144      1.126352  16 C  s               158      1.126352  17 C  s         
+   704     -1.126352  68 C  s               718     -1.126352  69 C  s         
+   232     -1.062220  24 C  s               246     -1.062220  25 C  s         
+
+ Vector  471  Occ=0.000000D+00  E= 1.070300D+00  Symmetry=b1g
+              MO Center=  9.2D-09,  7.8D-10, -6.8D-12, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   425     -1.240821  42 C  px              439      1.240821  43 C  px        
+    43      1.213686   7 C  px               57     -1.213686   8 C  px        
+   807      1.213686  77 C  px              821     -1.213686  78 C  px        
+   100      1.181878  11 N  py              766     -1.181878  74 N  py        
+   396      1.126931  39 C  py              410      1.126931  40 C  py        
+
+ Vector  472  Occ=0.000000D+00  E= 1.072553D+00  Symmetry=b2u
+              MO Center=  6.3D-09, -3.7D-11,  9.5D-13, r^2= 8.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      1.599927   7 C  py               58      1.599927   8 C  py        
+   808      1.599927  77 C  py              822      1.599927  78 C  py        
+    43      1.429950   7 C  px               57     -1.429950   8 C  px        
+   807     -1.429950  77 C  px              821      1.429950  78 C  px        
+   100      1.366802  11 N  py              766      1.366802  74 N  py        
+
+ Vector  473  Occ=0.000000D+00  E= 1.079266D+00  Symmetry=b1g
+              MO Center=  1.6D-09,  8.2D-10,  6.5D-11, r^2= 7.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      1.520094   7 C  py               58      1.520094   8 C  py        
+   808     -1.520094  77 C  py              822     -1.520094  78 C  py        
+   116      1.443567  14 C  s               130     -1.443567  15 C  s         
+   732     -1.443567  70 C  s               746      1.443567  71 C  s         
+   144     -1.414565  16 C  s               158      1.414565  17 C  s         
+
+ Vector  474  Occ=0.000000D+00  E= 1.079379D+00  Symmetry=ag
+              MO Center= -1.2D-09, -5.8D-10, -1.6D-12, r^2= 4.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   116      1.000904  14 C  s               130      1.000904  15 C  s         
+   732      1.000904  70 C  s               746      1.000904  71 C  s         
+   367      0.967106  37 N  px              381      0.967106  38 N  px        
+   483     -0.967106  47 N  px              497     -0.967106  48 N  px        
+   232     -0.957030  24 C  s               246     -0.957030  25 C  s         
+
+ Vector  475  Occ=0.000000D+00  E= 1.086256D+00  Symmetry=b2u
+              MO Center=  5.5D-09,  7.4D-10, -7.7D-12, r^2= 6.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      2.194243  42 C  s               438     -2.194243  43 C  s         
+   395     -1.779720  39 C  px              409      1.779721  40 C  px        
+   455      1.779721  45 C  px              469     -1.779721  46 C  px        
+    42     -1.262597   7 C  s                56      1.262597   8 C  s         
+   806     -1.262597  77 C  s               820      1.262597  78 C  s         
+
+ Vector  476  Occ=0.000000D+00  E= 1.086606D+00  Symmetry=b3u
+              MO Center= -5.2D-11, -6.5D-10, -1.3D-11, r^2= 4.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   425      1.326254  42 C  px              439      1.326254  43 C  px        
+   234     -1.115820  24 C  py              248      1.115820  25 C  py        
+   618      1.115820  60 C  py              632     -1.115820  61 C  py        
+   338      1.017738  35 C  s               352      1.017738  36 C  s         
+   510     -1.017738  49 C  s               524     -1.017738  50 C  s         
+
+ Vector  477  Occ=0.000000D+00  E= 1.097451D+00  Symmetry=b2u
+              MO Center=  1.0D-09,  5.4D-11, -5.5D-12, r^2= 9.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      1.488225   7 C  s                56     -1.488225   8 C  s         
+   806      1.488225  77 C  s               820     -1.488225  78 C  s         
+    72     -1.284803   9 C  py               86     -1.284803  10 C  py        
+   780     -1.284803  75 C  py              794     -1.284803  76 C  py        
+   100      1.218574  11 N  py              766      1.218574  74 N  py        
+
+ Vector  478  Occ=0.000000D+00  E= 1.097555D+00  Symmetry=b1g
+              MO Center=  2.7D-10,  7.5D-11, -4.8D-11, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      1.604365   7 C  s                56     -1.604365   8 C  s         
+   806     -1.604365  77 C  s               820      1.604365  78 C  s         
+    72     -1.379469   9 C  py               86     -1.379469  10 C  py        
+   780      1.379469  75 C  py              794      1.379469  76 C  py        
+   100      1.196929  11 N  py              766     -1.196929  74 N  py        
+
+ Vector  479  Occ=0.000000D+00  E= 1.103288D+00  Symmetry=b3u
+              MO Center=  9.5D-11,  5.0D-11, -4.9D-12, r^2= 6.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   116      1.431246  14 C  s               130      1.431246  15 C  s         
+   732     -1.431246  70 C  s               746     -1.431246  71 C  s         
+   280     -0.970699  29 C  py              294      0.970699  30 C  py        
+   572      0.970699  55 C  py              586     -0.970699  56 C  py        
+   308     -0.934496  31 C  py              322      0.934496  32 C  py        
+
+ Vector  480  Occ=0.000000D+00  E= 1.111704D+00  Symmetry=ag
+              MO Center= -4.8D-10, -2.9D-10,  2.6D-12, r^2= 4.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   116      1.183666  14 C  s               130      1.183666  15 C  s         
+   732      1.183666  70 C  s               746      1.183666  71 C  s         
+   339     -1.011535  35 C  px              353     -1.011535  36 C  px        
+   511      1.011535  49 C  px              525      1.011535  50 C  px        
+   367     -0.921077  37 N  px              381     -0.921077  38 N  px        
+
+ Vector  481  Occ=0.000000D+00  E= 1.116303D+00  Symmetry=ag
+              MO Center=  3.6D-10, -5.2D-11,  6.3D-12, r^2= 6.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      1.220368   3 C  s                24      1.220368   4 C  s         
+   838      1.220368  81 C  s               852      1.220368  82 C  s         
+   117     -1.001482  14 C  px              131     -1.001482  15 C  px        
+   733      1.001482  70 C  px              747      1.001482  71 C  px        
+   338     -0.993930  35 C  s               352     -0.993930  36 C  s         
+
+ Vector  482  Occ=0.000000D+00  E= 1.126192D+00  Symmetry=b3u
+              MO Center= -1.2D-10, -1.2D-11, -7.4D-12, r^2= 7.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      1.561706  29 C  s               292      1.561706  30 C  s         
+   570     -1.561706  55 C  s               584     -1.561706  56 C  s         
+    10      1.340211   3 C  s                24      1.340211   4 C  s         
+   838     -1.340211  81 C  s               852     -1.340211  82 C  s         
+   117     -1.173583  14 C  px              131     -1.173583  15 C  px        
+
+ Vector  483  Occ=0.000000D+00  E= 1.140215D+00  Symmetry=b1g
+              MO Center= -3.5D-09, -8.4D-11,  1.9D-11, r^2= 8.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   340      1.424520  35 C  py              354      1.424520  36 C  py        
+   512     -1.424520  49 C  py              526     -1.424520  50 C  py        
+   306      1.242618  31 C  s               320     -1.242618  32 C  s         
+   542     -1.242618  53 C  s               556      1.242618  54 C  s         
+   425      1.125082  42 C  px              439     -1.125082  43 C  px        
+
+ Vector  484  Occ=0.000000D+00  E= 1.140387D+00  Symmetry=b2u
+              MO Center= -3.3D-10,  2.0D-11,  3.4D-13, r^2= 6.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306      1.589962  31 C  s               320     -1.589962  32 C  s         
+   542      1.589962  53 C  s               556     -1.589962  54 C  s         
+   424      1.468946  42 C  s               438     -1.468946  43 C  s         
+   280     -1.227425  29 C  py              294     -1.227425  30 C  py        
+   572     -1.227425  55 C  py              586     -1.227425  56 C  py        
+
+ Vector  485  Occ=0.000000D+00  E= 1.148521D+00  Symmetry=ag
+              MO Center=  2.6D-09, -1.4D-10,  9.3D-12, r^2= 4.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204      1.338107  22 C  s               218      1.338107  23 C  s         
+   644      1.338107  62 C  s               658      1.338107  63 C  s         
+   264      0.999746  28 N  s               598      0.999746  57 N  s         
+   233      0.956841  24 C  px              247      0.956841  25 C  px        
+   340      0.955757  35 C  py              354     -0.955757  36 C  py        
+
+ Vector  486  Occ=0.000000D+00  E= 1.159752D+00  Symmetry=b2u
+              MO Center=  1.4D-10,  5.7D-11, -5.3D-12, r^2= 5.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   395      1.218555  39 C  px              409     -1.218555  40 C  px        
+   455     -1.218555  45 C  px              469      1.218555  46 C  px        
+   396      1.169393  39 C  py              410      1.169393  40 C  py        
+   456      1.169393  45 C  py              470      1.169393  46 C  py        
+   306      0.907182  31 C  s               320     -0.907182  32 C  s         
+
+ Vector  487  Occ=0.000000D+00  E= 1.189394D+00  Symmetry=b3u
+              MO Center= -1.1D-09, -5.9D-10, -2.2D-12, r^2= 5.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   425      1.721957  42 C  px              439      1.721957  43 C  px        
+   394      1.483447  39 C  s               408      1.483447  40 C  s         
+   454     -1.483447  45 C  s               468     -1.483447  46 C  s         
+   396     -1.079615  39 C  py              410      1.079615  40 C  py        
+   456      1.079615  45 C  py              470     -1.079615  46 C  py        
+
+ Vector  488  Occ=0.000000D+00  E= 1.190641D+00  Symmetry=ag
+              MO Center=  1.1D-07,  3.0D-09, -2.7D-11, r^2= 6.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   233      1.633335  24 C  px              247      1.633335  25 C  px        
+   617     -1.633335  60 C  px              631     -1.633335  61 C  px        
+   424      1.540983  42 C  s               438      1.540983  43 C  s         
+   306     -1.385007  31 C  s               320     -1.385007  32 C  s         
+   542     -1.385007  53 C  s               556     -1.385007  54 C  s         
+
+ Vector  489  Occ=0.000000D+00  E= 1.191557D+00  Symmetry=b1g
+              MO Center= -1.6D-10,  2.8D-11,  7.9D-11, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396     -1.354204  39 C  py              410     -1.354204  40 C  py        
+   456      1.354204  45 C  py              470      1.354204  46 C  py        
+   425      1.327789  42 C  px              439     -1.327789  43 C  px        
+   306      1.312349  31 C  s               320     -1.312349  32 C  s         
+   542     -1.312349  53 C  s               556      1.312349  54 C  s         
+
+ Vector  490  Occ=0.000000D+00  E= 1.191632D+00  Symmetry=b3u
+              MO Center= -1.1D-07,  4.1D-11, -1.1D-11, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   233      1.240353  24 C  px              247      1.240353  25 C  px        
+   617      1.240353  60 C  px              631      1.240353  61 C  px        
+   306     -0.955721  31 C  s               320     -0.955721  32 C  s         
+   542      0.955721  53 C  s               556      0.955721  54 C  s         
+   338      0.758255  35 C  s               352      0.758255  36 C  s         
+
+ Vector  491  Occ=0.000000D+00  E= 1.207321D+00  Symmetry=b2u
+              MO Center=  3.4D-10, -5.4D-09, -5.7D-12, r^2= 6.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      1.486080   7 C  py               58      1.486080   8 C  py        
+   808      1.486080  77 C  py              822      1.486080  78 C  py        
+   340      1.327557  35 C  py              354      1.327557  36 C  py        
+   512      1.327557  49 C  py              526      1.327557  50 C  py        
+   100      1.033702  11 N  py              308      1.034625  31 C  py        
+
+ Vector  492  Occ=0.000000D+00  E= 1.207842D+00  Symmetry=ag
+              MO Center=  2.0D-11, -8.8D-11,  1.9D-12, r^2= 4.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      1.632001  42 C  s               438      1.632001  43 C  s         
+   232      1.415176  24 C  s               246      1.415176  25 C  s         
+   616      1.415176  60 C  s               630      1.415176  61 C  s         
+   116      1.333445  14 C  s               130      1.333445  15 C  s         
+   732      1.333445  70 C  s               746      1.333445  71 C  s         
+
+ Vector  493  Occ=0.000000D+00  E= 1.213300D+00  Symmetry=b1g
+              MO Center=  6.4D-11,  3.8D-11, -2.6D-12, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   280      1.638609  29 C  py              294      1.638609  30 C  py        
+   572     -1.638609  55 C  py              586     -1.638609  56 C  py        
+   308      1.475771  31 C  py              322      1.475771  32 C  py        
+   544     -1.475771  53 C  py              558     -1.475771  54 C  py        
+    44      1.371926   7 C  py               58      1.371926   8 C  py        
+
+ Vector  494  Occ=0.000000D+00  E= 1.215514D+00  Symmetry=b2u
+              MO Center=  1.5D-09,  4.1D-10,  2.8D-12, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   280      1.178297  29 C  py              294      1.178297  30 C  py        
+   572      1.178297  55 C  py              586      1.178297  56 C  py        
+    72      1.104621   9 C  py               86      1.104621  10 C  py        
+   780      1.104621  75 C  py              794      1.104621  76 C  py        
+   395      1.086302  39 C  px              409     -1.086302  40 C  px        
+
+ Vector  495  Occ=0.000000D+00  E= 1.217219D+00  Symmetry=ag
+              MO Center=  1.7D-07, -2.6D-09, -3.2D-12, r^2= 9.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      1.474932   7 C  s                56      1.474932   8 C  s         
+   806      1.474932  77 C  s               820      1.474932  78 C  s         
+   117      1.395935  14 C  px              131      1.395935  15 C  px        
+   733     -1.395935  70 C  px              747     -1.395935  71 C  px        
+    72     -1.052766   9 C  py               86      1.052766  10 C  py        
+
+ Vector  496  Occ=0.000000D+00  E= 1.220967D+00  Symmetry=b3u
+              MO Center= -3.6D-08,  2.4D-10,  4.1D-13, r^2= 7.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   116      1.991593  14 C  s               130      1.991593  15 C  s         
+   732     -1.991593  70 C  s               746     -1.991593  71 C  s         
+   306     -1.723519  31 C  s               320     -1.723519  32 C  s         
+   542      1.723519  53 C  s               556      1.723519  54 C  s         
+   280      1.506314  29 C  py              294     -1.506314  30 C  py        
+
+ Vector  497  Occ=0.000000D+00  E= 1.226595D+00  Symmetry=b3u
+              MO Center= -1.3D-07,  1.7D-09, -1.1D-12, r^2= 7.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      2.049003   7 C  s                56      2.049003   8 C  s         
+   806     -2.049003  77 C  s               820     -2.049003  78 C  s         
+   117      1.618738  14 C  px              131      1.618738  15 C  px        
+   733      1.618738  70 C  px              747      1.618738  71 C  px        
+    71      1.367221   9 C  px               85      1.367221  10 C  px        
+
+ Vector  498  Occ=0.000000D+00  E= 1.233434D+00  Symmetry=ag
+              MO Center= -4.4D-09,  1.9D-09, -1.3D-13, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      1.937675   7 C  s                56      1.937675   8 C  s         
+   806      1.937675  77 C  s               820      1.937675  78 C  s         
+   116     -1.894058  14 C  s               130     -1.894058  15 C  s         
+   732     -1.894058  70 C  s               746     -1.894058  71 C  s         
+    71      1.640782   9 C  px               85      1.640782  10 C  px        
+
+ Vector  499  Occ=0.000000D+00  E= 1.240576D+00  Symmetry=b1g
+              MO Center= -7.9D-10, -2.1D-09, -1.7D-11, r^2= 3.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   339      2.023944  35 C  px              353     -2.023944  36 C  px        
+   511      2.023944  49 C  px              525     -2.023944  50 C  px        
+   307      1.711001  31 C  px              321     -1.711001  32 C  px        
+   543      1.711001  53 C  px              557     -1.711001  54 C  px        
+   232     -1.096931  24 C  s               246      1.096931  25 C  s         
+
+ Vector  500  Occ=0.000000D+00  E= 1.250436D+00  Symmetry=b3u
+              MO Center= -4.8D-09,  1.8D-10,  1.1D-12, r^2= 4.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   233      2.028607  24 C  px              247      2.028607  25 C  px        
+   617      2.028607  60 C  px              631      2.028607  61 C  px        
+   117      1.662287  14 C  px              131      1.662287  15 C  px        
+   733      1.662287  70 C  px              747      1.662287  71 C  px        
+   279      1.547987  29 C  px              293      1.547987  30 C  px        
+
+ Vector  501  Occ=0.000000D+00  E= 1.268240D+00  Symmetry=b2u
+              MO Center=  1.8D-08, -2.0D-09, -5.4D-12, r^2= 5.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   307      1.671152  31 C  px              321     -1.671152  32 C  px        
+   543     -1.671152  53 C  px              557      1.671152  54 C  px        
+   338      1.419416  35 C  s               352     -1.419416  36 C  s         
+   510      1.419416  49 C  s               524     -1.419416  50 C  s         
+   340      1.380020  35 C  py              354      1.380020  36 C  py        
+
+ Vector  502  Occ=0.000000D+00  E= 1.278186D+00  Symmetry=b3u
+              MO Center=  1.3D-07, -2.7D-09,  1.1D-12, r^2= 7.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    71      1.519461   9 C  px               85      1.519461  10 C  px        
+   779      1.519461  75 C  px              793      1.519461  76 C  px        
+    43     -1.253453   7 C  px               57     -1.253453   8 C  px        
+   807     -1.253453  77 C  px              821     -1.253453  78 C  px        
+   306     -1.205709  31 C  s               320     -1.205709  32 C  s         
+
+ Vector  503  Occ=0.000000D+00  E= 1.282145D+00  Symmetry=ag
+              MO Center= -1.5D-07,  3.6D-10, -2.9D-12, r^2= 8.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306     -1.837007  31 C  s               320     -1.837007  32 C  s         
+   542     -1.837007  53 C  s               556     -1.837007  54 C  s         
+    71      1.683515   9 C  px               85      1.683515  10 C  px        
+   779     -1.683515  75 C  px              793     -1.683515  76 C  px        
+   280      1.627828  29 C  py              294     -1.627828  30 C  py        
+
+ Vector  504  Occ=0.000000D+00  E= 1.288286D+00  Symmetry=b1g
+              MO Center= -6.8D-08,  2.4D-09,  6.8D-13, r^2= 4.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   425      2.622134  42 C  px              439     -2.622134  43 C  px        
+   396     -2.425526  39 C  py              410     -2.425526  40 C  py        
+   456      2.425526  45 C  py              470      2.425526  46 C  py        
+   308     -2.281066  31 C  py              322     -2.281066  32 C  py        
+   544      2.281066  53 C  py              558      2.281066  54 C  py        
+
+ Vector  505  Occ=0.000000D+00  E= 1.293105D+00  Symmetry=b2g
+              MO Center=  1.2D-07, -7.8D-09, -1.1D-09, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   399      0.253925  39 C  d -1            413     -0.253925  40 C  d -1      
+   459     -0.253925  45 C  d -1            473      0.253925  46 C  d -1      
+   431     -0.186733  42 C  d  1            445     -0.186733  43 C  d  1      
+   373      0.134190  37 N  d  1            387      0.134190  38 N  d  1      
+   489      0.134190  47 N  d  1            503      0.134190  48 N  d  1      
+
+ Vector  506  Occ=0.000000D+00  E= 1.294699D+00  Symmetry=b3u
+              MO Center= -1.4D-07, -2.1D-09,  8.1D-10, r^2= 7.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      1.173347   7 C  s                56      1.173347   8 C  s         
+   806     -1.173347  77 C  s               820     -1.173347  78 C  s         
+   307     -1.038471  31 C  px              321     -1.038471  32 C  px        
+   543     -1.038471  53 C  px              557     -1.038471  54 C  px        
+   279      1.017417  29 C  px              293      1.017417  30 C  px        
+
+ Vector  507  Occ=0.000000D+00  E= 1.295658D+00  Symmetry=ag
+              MO Center=  1.3D-07,  3.2D-10, -4.1D-12, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306     -1.529181  31 C  s               320     -1.529181  32 C  s         
+   542     -1.529181  53 C  s               556     -1.529181  54 C  s         
+   279      1.502057  29 C  px              293      1.502057  30 C  px        
+   571     -1.502057  55 C  px              585     -1.502057  56 C  px        
+    42      1.320822   7 C  s                56      1.320822   8 C  s         
+
+ Vector  508  Occ=0.000000D+00  E= 1.301206D+00  Symmetry=b2u
+              MO Center=  1.0D-08, -1.7D-10,  4.9D-13, r^2= 6.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   308      2.826500  31 C  py              322      2.826500  32 C  py        
+   544      2.826500  53 C  py              558      2.826500  54 C  py        
+    44      1.743349   7 C  py               58      1.743349   8 C  py        
+   340     -1.737281  35 C  py              354     -1.737281  36 C  py        
+   512     -1.737281  49 C  py              526     -1.737281  50 C  py        
+
+ Vector  509  Occ=0.000000D+00  E= 1.302329D+00  Symmetry=b1g
+              MO Center=  3.6D-09,  1.9D-09,  4.2D-12, r^2= 6.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   266      1.468654  28 N  py              600     -1.468654  57 N  py        
+   234      1.191645  24 C  py              248      1.191645  25 C  py        
+   618     -1.191645  60 C  py              632     -1.191645  61 C  py        
+   306      1.067328  31 C  s               320     -1.067328  32 C  s         
+   542     -1.067328  53 C  s               556      1.067328  54 C  s         
+
+ Vector  510  Occ=0.000000D+00  E= 1.303882D+00  Symmetry=b2u
+              MO Center=  2.1D-09,  1.2D-09,  1.1D-12, r^2= 6.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   308      2.298924  31 C  py              322      2.298924  32 C  py        
+   544      2.298924  53 C  py              558      2.298924  54 C  py        
+   278      1.458494  29 C  s               292     -1.458494  30 C  s         
+   570      1.458494  55 C  s               584     -1.458494  56 C  s         
+   306     -1.440326  31 C  s               320      1.440326  32 C  s         
+
+ Vector  511  Occ=0.000000D+00  E= 1.306239D+00  Symmetry=b1g
+              MO Center=  1.9D-08,  3.7D-09,  1.4D-12, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   308      2.843504  31 C  py              322      2.843504  32 C  py        
+   544     -2.843504  53 C  py              558     -2.843504  54 C  py        
+    44      1.598275   7 C  py               58      1.598275   8 C  py        
+   808     -1.598275  77 C  py              822     -1.598275  78 C  py        
+   117     -1.410676  14 C  px              131      1.410676  15 C  px        
+
+ Vector  512  Occ=0.000000D+00  E= 1.312627D+00  Symmetry=b1u
+              MO Center= -1.0D-07, -1.8D-10, -2.4D-12, r^2= 2.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   373     -0.183648  37 N  d  1            387     -0.183648  38 N  d  1      
+   489      0.183648  47 N  d  1            503      0.183648  48 N  d  1      
+   343      0.176516  35 C  d -1            357     -0.176516  36 C  d -1      
+   515      0.176516  49 C  d -1            529     -0.176516  50 C  d -1      
+   399     -0.155893  39 C  d -1            413      0.155893  40 C  d -1      
+
+ Vector  513  Occ=0.000000D+00  E= 1.315199D+00  Symmetry=ag
+              MO Center=  1.6D-07,  8.6D-10, -2.6D-12, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   279      1.568659  29 C  px              293      1.568659  30 C  px        
+   571     -1.568659  55 C  px              585     -1.568659  56 C  px        
+   306     -1.194994  31 C  s               320     -1.194994  32 C  s         
+   542     -1.194994  53 C  s               556     -1.194994  54 C  s         
+   233      1.062597  24 C  px              247      1.062597  25 C  px        
+
+ Vector  514  Occ=0.000000D+00  E= 1.320941D+00  Symmetry=b3u
+              MO Center= -1.3D-07,  6.3D-10, -7.7D-11, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   307      1.280704  31 C  px              321      1.280704  32 C  px        
+   543      1.280704  53 C  px              557      1.280704  54 C  px        
+   279     -1.223616  29 C  px              293     -1.223616  30 C  px        
+   571     -1.223616  55 C  px              585     -1.223616  56 C  px        
+   232     -1.203818  24 C  s               246     -1.203818  25 C  s         
+
+ Vector  515  Occ=0.000000D+00  E= 1.322730D+00  Symmetry=b2u
+              MO Center=  4.3D-07, -9.4D-10,  6.2D-12, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      1.752774   7 C  py               58      1.752774   8 C  py        
+   808      1.752774  77 C  py              822      1.752774  78 C  py        
+   117     -1.155380  14 C  px              131      1.155380  15 C  px        
+   733      1.155380  70 C  px              747     -1.155380  71 C  px        
+    72      1.125289   9 C  py               86      1.125289  10 C  py        
+
+ Vector  516  Occ=0.000000D+00  E= 1.323844D+00  Symmetry=b1g
+              MO Center= -4.3D-07, -2.7D-09, -1.7D-12, r^2= 9.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      1.507028   7 C  py               58      1.507028   8 C  py        
+   808     -1.507028  77 C  py              822     -1.507028  78 C  py        
+   116      1.024745  14 C  s               130     -1.024745  15 C  s         
+   732     -1.024745  70 C  s               746      1.024745  71 C  s         
+    72      0.993680   9 C  py               86      0.993680  10 C  py        
+
+ Vector  517  Occ=0.000000D+00  E= 1.331966D+00  Symmetry=b1u
+              MO Center= -3.0D-09, -4.6D-13,  8.3D-12, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   123      0.145137  14 C  d  1            137      0.145137  15 C  d  1      
+   739     -0.145137  70 C  d  1            753     -0.145137  71 C  d  1      
+    47      0.136935   7 C  d -1             61     -0.136935   8 C  d -1      
+   811      0.136935  77 C  d -1            825     -0.136935  78 C  d -1      
+   343     -0.123778  35 C  d -1            357      0.123778  36 C  d -1      
+
+ Vector  518  Occ=0.000000D+00  E= 1.331966D+00  Symmetry=ag
+              MO Center= -3.8D-09, -9.1D-10, -7.0D-12, r^2= 5.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   307      1.499803  31 C  px              321      1.499803  32 C  px        
+   543     -1.499803  53 C  px              557     -1.499803  54 C  px        
+   339      1.428873  35 C  px              353      1.428873  36 C  px        
+   511     -1.428873  49 C  px              525     -1.428873  50 C  px        
+   232     -1.112106  24 C  s               246     -1.112106  25 C  s         
+
+ Vector  519  Occ=0.000000D+00  E= 1.332744D+00  Symmetry=b2g
+              MO Center= -1.8D-09, -1.6D-09, -6.0D-12, r^2= 7.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   123      0.159724  14 C  d  1            137      0.159724  15 C  d  1      
+   739      0.159724  70 C  d  1            753      0.159724  71 C  d  1      
+    47      0.151546   7 C  d -1             61     -0.151546   8 C  d -1      
+   811     -0.151546  77 C  d -1            825      0.151546  78 C  d -1      
+    75     -0.122430   9 C  d -1             89      0.122430  10 C  d -1      
+
+ Vector  520  Occ=0.000000D+00  E= 1.342955D+00  Symmetry=b1g
+              MO Center=  9.4D-08, -1.9D-10,  3.8D-12, r^2= 2.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   425      4.175300  42 C  px              439     -4.175300  43 C  px        
+   395      3.760476  39 C  px              409     -3.760476  40 C  px        
+   455      3.760477  45 C  px              469     -3.760477  46 C  px        
+   396     -3.712966  39 C  py              410     -3.712966  40 C  py        
+   456      3.712966  45 C  py              470      3.712966  46 C  py        
+
+ Vector  521  Occ=0.000000D+00  E= 1.345357D+00  Symmetry=b3g
+              MO Center= -4.5D-13,  1.9D-10, -2.7D-12, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   239      0.166563  24 C  d  1            253     -0.166563  25 C  d  1      
+   623     -0.166563  60 C  d  1            637      0.166563  61 C  d  1      
+   123     -0.143353  14 C  d  1            137      0.143353  15 C  d  1      
+   739      0.143353  70 C  d  1            753     -0.143353  71 C  d  1      
+   285     -0.140746  29 C  d  1            299      0.140746  30 C  d  1      
+
+ Vector  522  Occ=0.000000D+00  E= 1.345358D+00  Symmetry=au
+              MO Center= -2.6D-13,  8.8D-09, -3.5D-12, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   239      0.166667  24 C  d  1            253     -0.166667  25 C  d  1      
+   623      0.166667  60 C  d  1            637     -0.166667  61 C  d  1      
+   123     -0.143366  14 C  d  1            137      0.143366  15 C  d  1      
+   739     -0.143366  70 C  d  1            753      0.143366  71 C  d  1      
+   285     -0.140557  29 C  d  1            299      0.140557  30 C  d  1      
+
+ Vector  523  Occ=0.000000D+00  E= 1.352412D+00  Symmetry=b1u
+              MO Center= -4.3D-09, -4.3D-10, -1.8D-12, r^2= 5.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   283      0.136781  29 C  d -1            297     -0.136781  30 C  d -1      
+   575      0.136781  55 C  d -1            589     -0.136781  56 C  d -1      
+   311     -0.123992  31 C  d -1            325      0.123992  32 C  d -1      
+   547     -0.123992  53 C  d -1            561      0.123992  54 C  d -1      
+    47      0.122298   7 C  d -1             61     -0.122298   8 C  d -1      
+
+ Vector  524  Occ=0.000000D+00  E= 1.352888D+00  Symmetry=b2u
+              MO Center= -7.9D-08,  1.6D-10, -4.0D-13, r^2= 3.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   395      3.268441  39 C  px              409     -3.268441  40 C  px        
+   455     -3.268441  45 C  px              469      3.268441  46 C  px        
+   424     -3.090154  42 C  s               438      3.090154  43 C  s         
+   340     -2.431891  35 C  py              354     -2.431891  36 C  py        
+   512     -2.431891  49 C  py              526     -2.431891  50 C  py        
+
+ Vector  525  Occ=0.000000D+00  E= 1.356093D+00  Symmetry=b2g
+              MO Center= -7.3D-09, -4.2D-10, -5.7D-12, r^2= 4.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   283      0.135644  29 C  d -1            297     -0.135644  30 C  d -1      
+   575     -0.135644  55 C  d -1            589      0.135644  56 C  d -1      
+   343      0.125782  35 C  d -1            357     -0.125782  36 C  d -1      
+   515     -0.125782  49 C  d -1            529      0.125782  50 C  d -1      
+   239      0.124581  24 C  d  1            253      0.124581  25 C  d  1      
+
+ Vector  526  Occ=0.000000D+00  E= 1.359947D+00  Symmetry=b2u
+              MO Center= -7.4D-09,  6.6D-11,  1.7D-13, r^2= 2.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396      3.306882  39 C  py              410      3.306882  40 C  py        
+   456      3.306882  45 C  py              470      3.306882  46 C  py        
+   424      2.690395  42 C  s               438     -2.690395  43 C  s         
+   338      2.097670  35 C  s               352     -2.097670  36 C  s         
+   510      2.097670  49 C  s               524     -2.097670  50 C  s         
+
+ Vector  527  Occ=0.000000D+00  E= 1.362567D+00  Symmetry=b2g
+              MO Center= -7.1D-10, -2.3D-09, -1.9D-10, r^2= 8.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   401      0.259889  39 C  d  1            415      0.259889  40 C  d  1      
+   461      0.259889  45 C  d  1            475      0.259889  46 C  d  1      
+   431     -0.254982  42 C  d  1            445     -0.254982  43 C  d  1      
+   343      0.172294  35 C  d -1            357     -0.172294  36 C  d -1      
+   515     -0.172294  49 C  d -1            529      0.172294  50 C  d -1      
+
+ Vector  528  Occ=0.000000D+00  E= 1.386008D+00  Symmetry=b3u
+              MO Center=  3.6D-09,  2.8D-10,  1.6D-10, r^2= 4.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    99      1.252082  11 N  px              765      1.252082  74 N  px        
+   178      1.120268  20 N  py              192     -1.120268  21 N  py        
+   674     -1.120268  64 N  py              688      1.120268  65 N  py        
+   168     -1.039181  18 H  s               170     -1.039181  19 H  s         
+   696      1.039181  66 H  s               698      1.039181  67 H  s         
+
+ Vector  529  Occ=0.000000D+00  E= 1.388312D+00  Symmetry=au
+              MO Center= -4.1D-07,  4.4D-09, -6.1D-12, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   183     -0.170084  20 N  d  1            197      0.170084  21 N  d  1      
+   679     -0.170084  64 N  d  1            693      0.170084  65 N  d  1      
+   123      0.161319  14 C  d  1            137     -0.161319  15 C  d  1      
+   739      0.161319  70 C  d  1            753     -0.161319  71 C  d  1      
+   239      0.132360  24 C  d  1            253     -0.132360  25 C  d  1      
+
+ Vector  530  Occ=0.000000D+00  E= 1.388319D+00  Symmetry=b3g
+              MO Center=  4.1D-07,  3.5D-10, -7.8D-12, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   183     -0.170072  20 N  d  1            197      0.170072  21 N  d  1      
+   679      0.170072  64 N  d  1            693     -0.170072  65 N  d  1      
+   123      0.161312  14 C  d  1            137     -0.161312  15 C  d  1      
+   739     -0.161312  70 C  d  1            753      0.161312  71 C  d  1      
+   239      0.132385  24 C  d  1            253     -0.132385  25 C  d  1      
+
+ Vector  531  Occ=0.000000D+00  E= 1.391169D+00  Symmetry=ag
+              MO Center= -1.2D-08,  7.9D-10, -8.1D-12, r^2= 5.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    99      1.268045  11 N  px              765     -1.268045  74 N  px        
+   178      1.144796  20 N  py              192     -1.144796  21 N  py        
+   674      1.144796  64 N  py              688     -1.144796  65 N  py        
+   265     -1.088871  28 N  px              599      1.088871  57 N  px        
+   168     -1.053900  18 H  s               170     -1.053900  19 H  s         
+
+ Vector  532  Occ=0.000000D+00  E= 1.405244D+00  Symmetry=b1g
+              MO Center= -2.6D-09, -7.3D-10,  7.7D-12, r^2= 8.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      3.247478   7 C  py               58      3.247478   8 C  py        
+   808     -3.247478  77 C  py              822     -3.247478  78 C  py        
+   117     -2.803168  14 C  px              131      2.803168  15 C  px        
+   733     -2.803168  70 C  px              747      2.803168  71 C  px        
+   233     -2.301117  24 C  px              247      2.301117  25 C  px        
+
+ Vector  533  Occ=0.000000D+00  E= 1.407861D+00  Symmetry=b2u
+              MO Center= -3.8D-10,  5.1D-10,  3.1D-12, r^2= 7.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      3.493042   7 C  py               58      3.493042   8 C  py        
+   808      3.493042  77 C  py              822      3.493042  78 C  py        
+   117     -3.067283  14 C  px              131      3.067283  15 C  px        
+   733      3.067283  70 C  px              747     -3.067283  71 C  px        
+   233     -2.744089  24 C  px              247      2.744089  25 C  px        
+
+ Vector  534  Occ=0.000000D+00  E= 1.408177D+00  Symmetry=b3u
+              MO Center= -3.8D-11,  4.7D-11, -1.9D-11, r^2= 4.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338      1.994978  35 C  s               352      1.994978  36 C  s         
+   510     -1.994978  49 C  s               524     -1.994978  50 C  s         
+   367      1.812376  37 N  px              381      1.812376  38 N  px        
+   483      1.812376  47 N  px              497      1.812376  48 N  px        
+   340     -1.413329  35 C  py              354      1.413329  36 C  py        
+
+ Vector  535  Occ=0.000000D+00  E= 1.414118D+00  Symmetry=b1g
+              MO Center=  1.8D-09,  8.4D-10,  2.0D-11, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   308      3.453430  31 C  py              322      3.453430  32 C  py        
+   544     -3.453430  53 C  py              558     -3.453430  54 C  py        
+   340     -2.650046  35 C  py              354     -2.650046  36 C  py        
+   512      2.650046  49 C  py              526      2.650046  50 C  py        
+   266      2.389358  28 N  py              600     -2.389358  57 N  py        
+
+ Vector  536  Occ=0.000000D+00  E= 1.420323D+00  Symmetry=b2u
+              MO Center= -5.6D-10, -1.5D-10,  2.8D-12, r^2= 6.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   340     -3.193287  35 C  py              354     -3.193287  36 C  py        
+   512     -3.193287  49 C  py              526     -3.193287  50 C  py        
+   308      3.098851  31 C  py              322      3.098851  32 C  py        
+   544      3.098851  53 C  py              558      3.098851  54 C  py        
+   266      2.173890  28 N  py              600      2.173890  57 N  py        
+
+ Vector  537  Occ=0.000000D+00  E= 1.420379D+00  Symmetry=b1u
+              MO Center= -1.4D-08, -2.0D-10, -3.0D-12, r^2= 6.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   267      0.167460  28 N  pz              601      0.167460  57 N  pz        
+   309     -0.152387  31 C  pz              323     -0.152387  32 C  pz        
+   545     -0.152387  53 C  pz              559     -0.152387  54 C  pz        
+   345      0.148455  35 C  d  1            359      0.148455  36 C  d  1      
+   517     -0.148455  49 C  d  1            531     -0.148455  50 C  d  1      
+
+ Vector  538  Occ=0.000000D+00  E= 1.421755D+00  Symmetry=b2g
+              MO Center=  1.8D-08, -2.4D-11, -2.2D-12, r^2= 6.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   267      0.154178  28 N  pz              601     -0.154178  57 N  pz        
+   345      0.149337  35 C  d  1            359      0.149337  36 C  d  1      
+   517      0.149337  49 C  d  1            531      0.149337  50 C  d  1      
+   313     -0.143442  31 C  d  1            327     -0.143442  32 C  d  1      
+   549     -0.143442  53 C  d  1            563     -0.143442  54 C  d  1      
+
+ Vector  539  Occ=0.000000D+00  E= 1.430079D+00  Symmetry=b3g
+              MO Center=  8.9D-09,  3.8D-10, -2.3D-14, r^2= 1.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   341      0.245698  35 C  pz              355     -0.245698  36 C  pz        
+   513      0.245698  49 C  pz              527     -0.245698  50 C  pz        
+   313      0.244411  31 C  d  1            327     -0.244411  32 C  d  1      
+   549     -0.244411  53 C  d  1            563      0.244411  54 C  d  1      
+   345     -0.229000  35 C  d  1            359      0.229000  36 C  d  1      
+
+ Vector  540  Occ=0.000000D+00  E= 1.434000D+00  Symmetry=ag
+              MO Center=  6.5D-09,  4.5D-10,  3.9D-12, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   117     -2.150623  14 C  px              131     -2.150623  15 C  px        
+   733      2.150623  70 C  px              747      2.150623  71 C  px        
+   233     -2.114544  24 C  px              247     -2.114544  25 C  px        
+   617      2.114544  60 C  px              631      2.114544  61 C  px        
+   280     -2.029070  29 C  py              294      2.029070  30 C  py        
+
+ Vector  541  Occ=0.000000D+00  E= 1.435314D+00  Symmetry=au
+              MO Center= -8.9D-09,  4.6D-10,  1.7D-12, r^2= 1.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   341      0.300568  35 C  pz              355     -0.300568  36 C  pz        
+   513     -0.300568  49 C  pz              527      0.300568  50 C  pz        
+   313      0.246294  31 C  d  1            327     -0.246294  32 C  d  1      
+   549      0.246294  53 C  d  1            563     -0.246294  54 C  d  1      
+   345     -0.235681  35 C  d  1            359      0.235681  36 C  d  1      
+
+ Vector  542  Occ=0.000000D+00  E= 1.435440D+00  Symmetry=b3u
+              MO Center=  1.3D-09, -3.9D-10,  1.6D-10, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   233      2.357494  24 C  px              247      2.357494  25 C  px        
+   617      2.357494  60 C  px              631      2.357494  61 C  px        
+   306     -2.014334  31 C  s               320     -2.014334  32 C  s         
+   542      2.014334  53 C  s               556      2.014334  54 C  s         
+   280      1.710487  29 C  py              294     -1.710487  30 C  py        
+
+ Vector  543  Occ=0.000000D+00  E= 1.442825D+00  Symmetry=ag
+              MO Center= -3.3D-09, -2.8D-10,  4.4D-12, r^2= 5.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338     -2.197847  35 C  s               352     -2.197847  36 C  s         
+   510     -2.197847  49 C  s               524     -2.197847  50 C  s         
+   278      2.079196  29 C  s               292      2.079196  30 C  s         
+   570      2.079196  55 C  s               584      2.079196  56 C  s         
+   307      1.777615  31 C  px              321      1.777615  32 C  px        
+
+ Vector  544  Occ=0.000000D+00  E= 1.461383D+00  Symmetry=b3g
+              MO Center=  3.7D-11,  1.1D-11, -1.5D-12, r^2= 8.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   121      0.219749  14 C  d -1            135      0.219749  15 C  d -1      
+   737      0.219749  70 C  d -1            751      0.219749  71 C  d -1      
+   151     -0.176424  16 C  d  1            165      0.176424  17 C  d  1      
+   711      0.176424  68 C  d  1            725     -0.176424  69 C  d  1      
+   211      0.163109  22 C  d  1            225     -0.163109  23 C  d  1      
+
+ Vector  545  Occ=0.000000D+00  E= 1.461401D+00  Symmetry=au
+              MO Center=  4.7D-11, -1.8D-10, -2.6D-13, r^2= 8.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   121      0.219627  14 C  d -1            135      0.219627  15 C  d -1      
+   737     -0.219627  70 C  d -1            751     -0.219627  71 C  d -1      
+   151     -0.176138  16 C  d  1            165      0.176138  17 C  d  1      
+   711     -0.176138  68 C  d  1            725      0.176138  69 C  d  1      
+   211      0.162790  22 C  d  1            225     -0.162790  23 C  d  1      
+
+ Vector  546  Occ=0.000000D+00  E= 1.463550D+00  Symmetry=au
+              MO Center= -7.5D-09, -1.7D-08, -9.3D-11, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   431      0.306044  42 C  d  1            445     -0.306044  43 C  d  1      
+   401     -0.272413  39 C  d  1            415      0.272413  40 C  d  1      
+   461     -0.272413  45 C  d  1            475      0.272413  46 C  d  1      
+   371     -0.184980  37 N  d -1            385     -0.184980  38 N  d -1      
+   487      0.184980  47 N  d -1            501      0.184980  48 N  d -1      
+
+ Vector  547  Occ=0.000000D+00  E= 1.464657D+00  Symmetry=b1u
+              MO Center=  1.9D-08, -2.0D-09, -6.5D-14, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   237      0.230173  24 C  d -1            251     -0.230173  25 C  d -1      
+   621      0.230173  60 C  d -1            635     -0.230173  61 C  d -1      
+   183     -0.204580  20 N  d  1            197     -0.204580  21 N  d  1      
+   679      0.204580  64 N  d  1            693      0.204580  65 N  d  1      
+   121     -0.160745  14 C  d -1            135      0.160745  15 C  d -1      
+
+ Vector  548  Occ=0.000000D+00  E= 1.465151D+00  Symmetry=b1g
+              MO Center=  4.7D-10, -4.2D-10,  2.7D-12, r^2= 7.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    43      1.767675   7 C  px               57     -1.767675   8 C  px        
+   807      1.767675  77 C  px              821     -1.767675  78 C  px        
+    71     -1.498746   9 C  px               85      1.498746  10 C  px        
+   779     -1.498746  75 C  px              793      1.498746  76 C  px        
+   234     -1.491166  24 C  py              248     -1.491166  25 C  py        
+
+ Vector  549  Occ=0.000000D+00  E= 1.465232D+00  Symmetry=b2g
+              MO Center= -1.9D-08,  1.3D-08,  1.1D-11, r^2= 6.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   237      0.229105  24 C  d -1            251     -0.229105  25 C  d -1      
+   621     -0.229105  60 C  d -1            635      0.229105  61 C  d -1      
+   183     -0.203519  20 N  d  1            197     -0.203519  21 N  d  1      
+   679     -0.203519  64 N  d  1            693     -0.203519  65 N  d  1      
+   121     -0.177189  14 C  d -1            135      0.177189  15 C  d -1      
+
+ Vector  550  Occ=0.000000D+00  E= 1.465777D+00  Symmetry=b2u
+              MO Center=  7.2D-10, -4.2D-11,  3.3D-13, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    43      1.708154   7 C  px               57     -1.708154   8 C  px        
+   807     -1.708154  77 C  px              821      1.708154  78 C  px        
+   234     -1.512164  24 C  py              248     -1.512164  25 C  py        
+   618     -1.512164  60 C  py              632     -1.512164  61 C  py        
+    71     -1.469949   9 C  px               85      1.469949  10 C  px        
+
+ Vector  551  Occ=0.000000D+00  E= 1.468344D+00  Symmetry=b3g
+              MO Center= -3.8D-07,  1.7D-09,  3.7D-12, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   237      0.249193  24 C  d -1            251      0.249193  25 C  d -1      
+   621      0.249193  60 C  d -1            635      0.249193  61 C  d -1      
+   209     -0.167022  22 C  d -1            223     -0.167022  23 C  d -1      
+   649     -0.167022  62 C  d -1            663     -0.167022  63 C  d -1      
+   119      0.165573  14 C  pz              133     -0.165573  15 C  pz        
+
+ Vector  552  Occ=0.000000D+00  E= 1.468471D+00  Symmetry=au
+              MO Center=  4.0D-07,  2.2D-09, -6.2D-13, r^2= 6.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   237      0.246097  24 C  d -1            251      0.246097  25 C  d -1      
+   621     -0.246097  60 C  d -1            635     -0.246097  61 C  d -1      
+   209     -0.164754  22 C  d -1            223     -0.164754  23 C  d -1      
+   649      0.164754  62 C  d -1            663      0.164754  63 C  d -1      
+   119      0.163208  14 C  pz              133     -0.163208  15 C  pz        
+
+ Vector  553  Occ=0.000000D+00  E= 1.468530D+00  Symmetry=b3u
+              MO Center= -3.2D-09, -1.5D-10,  4.8D-11, r^2= 4.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   339      2.734696  35 C  px              353      2.734696  36 C  px        
+   511      2.734696  49 C  px              525      2.734696  50 C  px        
+   308      2.461467  31 C  py              322     -2.461467  32 C  py        
+   544     -2.461467  53 C  py              558      2.461467  54 C  py        
+   278      2.395092  29 C  s               292      2.395092  30 C  s         
+
+ Vector  554  Occ=0.000000D+00  E= 1.470498D+00  Symmetry=b1u
+              MO Center=  1.6D-07,  6.6D-11,  1.2D-11, r^2= 7.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   267      0.173208  28 N  pz              601      0.173208  57 N  pz        
+   309     -0.149532  31 C  pz              323     -0.149532  32 C  pz        
+   545     -0.149532  53 C  pz              559     -0.149532  54 C  pz        
+   211      0.138514  22 C  d  1            225      0.138514  23 C  d  1      
+   651     -0.138514  62 C  d  1            665     -0.138514  63 C  d  1      
+
+ Vector  555  Occ=0.000000D+00  E= 1.471338D+00  Symmetry=b2g
+              MO Center= -1.6D-07,  7.6D-10,  4.6D-12, r^2= 7.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   267      0.186303  28 N  pz              601     -0.186303  57 N  pz        
+   309     -0.159463  31 C  pz              323     -0.159463  32 C  pz        
+   545      0.159463  53 C  pz              559      0.159463  54 C  pz        
+   211      0.145154  22 C  d  1            225      0.145154  23 C  d  1      
+   651      0.145154  62 C  d  1            665      0.145154  63 C  d  1      
+
+ Vector  556  Occ=0.000000D+00  E= 1.477633D+00  Symmetry=b3u
+              MO Center=  6.3D-10,  5.7D-10,  6.0D-11, r^2= 5.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306      2.544007  31 C  s               320      2.544007  32 C  s         
+   542     -2.544007  53 C  s               556     -2.544007  54 C  s         
+   338     -1.890155  35 C  s               352     -1.890155  36 C  s         
+   510      1.890155  49 C  s               524      1.890155  50 C  s         
+   394      1.568737  39 C  s               408      1.568737  40 C  s         
+
+ Vector  557  Occ=0.000000D+00  E= 1.479792D+00  Symmetry=ag
+              MO Center=  5.6D-10,  3.2D-10, -6.7D-12, r^2= 4.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306      1.714592  31 C  s               320      1.714592  32 C  s         
+   542      1.714592  53 C  s               556      1.714592  54 C  s         
+   338     -1.682403  35 C  s               352     -1.682403  36 C  s         
+   510     -1.682403  49 C  s               524     -1.682403  50 C  s         
+   426      1.643731  42 C  py              440     -1.643731  43 C  py        
+
+ Vector  558  Occ=0.000000D+00  E= 1.484210D+00  Symmetry=b1u
+              MO Center= -4.4D-10,  4.9D-10,  4.8D-12, r^2= 9.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   101      0.211111  11 N  pz              767      0.211111  74 N  pz        
+   151     -0.184014  16 C  d  1            165     -0.184014  17 C  d  1      
+   711      0.184014  68 C  d  1            725      0.184014  69 C  d  1      
+    45     -0.178403   7 C  pz               59     -0.178403   8 C  pz        
+   809     -0.178403  77 C  pz              823     -0.178403  78 C  pz        
+
+ Vector  559  Occ=0.000000D+00  E= 1.484350D+00  Symmetry=b2g
+              MO Center= -2.1D-10,  8.6D-10,  9.2D-13, r^2= 9.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   101      0.209933  11 N  pz              767     -0.209933  74 N  pz        
+   151     -0.187966  16 C  d  1            165     -0.187966  17 C  d  1      
+   711     -0.187966  68 C  d  1            725     -0.187966  69 C  d  1      
+    45     -0.177321   7 C  pz               59     -0.177321   8 C  pz        
+   809      0.177321  77 C  pz              823      0.177321  78 C  pz        
+
+ Vector  560  Occ=0.000000D+00  E= 1.490314D+00  Symmetry=b3g
+              MO Center= -8.7D-10, -1.1D-10,  1.3D-14, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      0.271369   7 C  d  1             63     -0.271369   8 C  d  1      
+   813     -0.271369  77 C  d  1            827      0.271369  78 C  d  1      
+   103      0.236313  11 N  d -1            769      0.236313  74 N  d -1      
+    17     -0.190261   3 C  d  1             31      0.190261   4 C  d  1      
+   845      0.190261  81 C  d  1            859     -0.190261  82 C  d  1      
+
+ Vector  561  Occ=0.000000D+00  E= 1.490317D+00  Symmetry=au
+              MO Center= -3.5D-11, -1.6D-10, -4.2D-13, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      0.271513   7 C  d  1             63     -0.271513   8 C  d  1      
+   813      0.271513  77 C  d  1            827     -0.271513  78 C  d  1      
+   103      0.236356  11 N  d -1            769     -0.236356  74 N  d -1      
+    17     -0.190384   3 C  d  1             31      0.190384   4 C  d  1      
+   845     -0.190384  81 C  d  1            859      0.190384  82 C  d  1      
+
+ Vector  562  Occ=0.000000D+00  E= 1.499426D+00  Symmetry=b3g
+              MO Center= -1.1D-08,  1.4D-09,  7.6D-14, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   429      0.356910  42 C  d -1            443      0.356910  43 C  d -1      
+   401     -0.256698  39 C  d  1            415      0.256698  40 C  d  1      
+   461      0.256698  45 C  d  1            475     -0.256698  46 C  d  1      
+   371     -0.197777  37 N  d -1            385     -0.197777  38 N  d -1      
+   487     -0.197777  47 N  d -1            501     -0.197777  48 N  d -1      
+
+ Vector  563  Occ=0.000000D+00  E= 1.499844D+00  Symmetry=b1u
+              MO Center=  2.1D-09, -1.5D-09, -8.5D-13, r^2= 9.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   429      0.319593  42 C  d -1            443     -0.319593  43 C  d -1      
+   401     -0.252564  39 C  d  1            415     -0.252564  40 C  d  1      
+   461      0.252564  45 C  d  1            475      0.252564  46 C  d  1      
+   343      0.196082  35 C  d -1            357     -0.196082  36 C  d -1      
+   515      0.196082  49 C  d -1            529     -0.196082  50 C  d -1      
+
+ Vector  564  Occ=0.000000D+00  E= 1.511283D+00  Symmetry=b1u
+              MO Center=  5.4D-07, -5.1D-10, -2.2D-14, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.311517   3 C  d -1             29     -0.311517   4 C  d -1      
+   843      0.311517  81 C  d -1            857     -0.311517  82 C  d -1      
+   105      0.163799  11 N  d  1            771     -0.163799  74 N  d  1      
+    47      0.120436   7 C  d -1             61     -0.120436   8 C  d -1      
+   811      0.120436  77 C  d -1            825     -0.120436  78 C  d -1      
+
+ Vector  565  Occ=0.000000D+00  E= 1.511331D+00  Symmetry=b2g
+              MO Center= -5.4D-07, -3.5D-10, -3.0D-13, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.311039   3 C  d -1             29     -0.311039   4 C  d -1      
+   843     -0.311039  81 C  d -1            857      0.311039  82 C  d -1      
+   105      0.163484  11 N  d  1            771      0.163484  74 N  d  1      
+    47      0.120300   7 C  d -1             61     -0.120300   8 C  d -1      
+   811     -0.120300  77 C  d -1            825      0.120300  78 C  d -1      
+
+ Vector  566  Occ=0.000000D+00  E= 1.521126D+00  Symmetry=au
+              MO Center= -5.7D-08, -6.0D-11, -4.7D-12, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   269      0.180513  28 N  d -1            603     -0.180513  57 N  d -1      
+   311     -0.169783  31 C  d -1            325     -0.169783  32 C  d -1      
+   547      0.169783  53 C  d -1            561      0.169783  54 C  d -1      
+    75      0.158381   9 C  d -1             89      0.158381  10 C  d -1      
+   783     -0.158381  75 C  d -1            797     -0.158381  76 C  d -1      
+
+ Vector  567  Occ=0.000000D+00  E= 1.521221D+00  Symmetry=b3g
+              MO Center=  5.7D-08,  9.6D-11, -4.0D-12, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   269      0.178331  28 N  d -1            603      0.178331  57 N  d -1      
+   311     -0.169134  31 C  d -1            325     -0.169134  32 C  d -1      
+   547     -0.169134  53 C  d -1            561     -0.169134  54 C  d -1      
+    75      0.158166   9 C  d -1             89      0.158166  10 C  d -1      
+   783      0.158166  75 C  d -1            797      0.158166  76 C  d -1      
+
+ Vector  568  Occ=0.000000D+00  E= 1.539871D+00  Symmetry=b1g
+              MO Center=  1.5D-10, -2.6D-10, -2.4D-12, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   168      1.862943  18 H  s               170     -1.862943  19 H  s         
+   696     -1.862943  66 H  s               698      1.862943  67 H  s         
+   178     -1.646969  20 N  py              192     -1.646969  21 N  py        
+   674      1.646969  64 N  py              688      1.646969  65 N  py        
+   176      1.327393  20 N  s               190     -1.327393  21 N  s         
+
+ Vector  569  Occ=0.000000D+00  E= 1.540405D+00  Symmetry=b2u
+              MO Center=  2.3D-10, -3.3D-11,  5.5D-12, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   168      1.961075  18 H  s               170     -1.961075  19 H  s         
+   696      1.961075  66 H  s               698     -1.961075  67 H  s         
+   178     -1.784173  20 N  py              192     -1.784173  21 N  py        
+   674     -1.784173  64 N  py              688     -1.784173  65 N  py        
+   176      1.378959  20 N  s               190     -1.378959  21 N  s         
+
+ Vector  570  Occ=0.000000D+00  E= 1.542570D+00  Symmetry=b3u
+              MO Center=  1.5D-07,  2.1D-09,  1.2D-11, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      2.801929  29 C  s               292      2.801929  30 C  s         
+   570     -2.801929  55 C  s               584     -2.801929  56 C  s         
+   232     -1.895272  24 C  s               246     -1.895272  25 C  s         
+   616      1.895272  60 C  s               630      1.895272  61 C  s         
+    70      1.657255   9 C  s                84      1.657255  10 C  s         
+
+ Vector  571  Occ=0.000000D+00  E= 1.543869D+00  Symmetry=b2g
+              MO Center= -1.5D-09, -1.8D-10, -9.8D-13, r^2= 2.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   343      0.240311  35 C  d -1            357     -0.240311  36 C  d -1      
+   515     -0.240311  49 C  d -1            529      0.240311  50 C  d -1      
+   271     -0.170208  28 N  d  1            605     -0.170208  57 N  d  1      
+   399      0.166487  39 C  d -1            413     -0.166487  40 C  d -1      
+   459     -0.166487  45 C  d -1            473      0.166487  46 C  d -1      
+
+ Vector  572  Occ=0.000000D+00  E= 1.543913D+00  Symmetry=ag
+              MO Center= -1.5D-07, -2.0D-11, -6.6D-12, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      2.206419  29 C  s               292      2.206419  30 C  s         
+   570      2.206419  55 C  s               584      2.206419  56 C  s         
+    70      1.872521   9 C  s                84      1.872521  10 C  s         
+   778      1.872521  75 C  s               792      1.872521  76 C  s         
+   232     -1.659618  24 C  s               246     -1.659618  25 C  s         
+
+ Vector  573  Occ=0.000000D+00  E= 1.554253D+00  Symmetry=b1g
+              MO Center= -4.3D-10, -1.1D-09, -9.7D-13, r^2= 3.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   395      2.924809  39 C  px              409     -2.924809  40 C  px        
+   455      2.924809  45 C  px              469     -2.924809  46 C  px        
+   278      2.647527  29 C  s               292     -2.647527  30 C  s         
+   570     -2.647528  55 C  s               584      2.647528  56 C  s         
+   394      1.878908  39 C  s               408     -1.878908  40 C  s         
+
+ Vector  574  Occ=0.000000D+00  E= 1.555094D+00  Symmetry=b1u
+              MO Center= -1.9D-09,  2.5D-10, -6.1D-13, r^2= 3.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   271      0.277385  28 N  d  1            605     -0.277385  57 N  d  1      
+   311     -0.180836  31 C  d -1            325      0.180836  32 C  d -1      
+   547     -0.180836  53 C  d -1            561      0.180836  54 C  d -1      
+   399     -0.176810  39 C  d -1            413      0.176810  40 C  d -1      
+   459     -0.176810  45 C  d -1            473      0.176810  46 C  d -1      
+
+ Vector  575  Occ=0.000000D+00  E= 1.571170D+00  Symmetry=b2g
+              MO Center=  8.8D-10, -1.8D-10, -2.6D-13, r^2= 3.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   271      0.262347  28 N  d  1            605      0.262347  57 N  d  1      
+   371     -0.168404  37 N  d -1            385      0.168404  38 N  d -1      
+   487      0.168404  47 N  d -1            501     -0.168404  48 N  d -1      
+   311     -0.163330  31 C  d -1            325      0.163330  32 C  d -1      
+   547      0.163330  53 C  d -1            561     -0.163330  54 C  d -1      
+
+ Vector  576  Occ=0.000000D+00  E= 1.572116D+00  Symmetry=au
+              MO Center= -3.1D-10,  5.0D-10, -3.6D-13, r^2= 7.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.169960   7 C  d -1             61      0.169960   8 C  d -1      
+   811     -0.169960  77 C  d -1            825     -0.169960  78 C  d -1      
+    75     -0.167325   9 C  d -1             89     -0.167325  10 C  d -1      
+   783      0.167325  75 C  d -1            797      0.167325  76 C  d -1      
+   103     -0.159606  11 N  d -1            769      0.159606  74 N  d -1      
+
+ Vector  577  Occ=0.000000D+00  E= 1.572132D+00  Symmetry=b3g
+              MO Center= -3.4D-10, -1.2D-10, -1.2D-13, r^2= 7.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.169897   7 C  d -1             61      0.169897   8 C  d -1      
+   811      0.169897  77 C  d -1            825      0.169897  78 C  d -1      
+    75     -0.167262   9 C  d -1             89     -0.167262  10 C  d -1      
+   783     -0.167262  75 C  d -1            797     -0.167262  76 C  d -1      
+   103     -0.159558  11 N  d -1            769     -0.159558  74 N  d -1      
+
+ Vector  578  Occ=0.000000D+00  E= 1.584708D+00  Symmetry=b1g
+              MO Center= -1.2D-10,  1.8D-10,  1.4D-11, r^2= 6.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278     -4.661537  29 C  s               292      4.661537  30 C  s         
+   570      4.661537  55 C  s               584     -4.661537  56 C  s         
+    70      4.267538   9 C  s                84     -4.267538  10 C  s         
+   778     -4.267538  75 C  s               792      4.267538  76 C  s         
+   232      3.370439  24 C  s               246     -3.370439  25 C  s         
+
+ Vector  579  Occ=0.000000D+00  E= 1.586079D+00  Symmetry=b2u
+              MO Center= -5.4D-09, -3.2D-08,  2.6D-12, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   116      3.286910  14 C  s               130     -3.286910  15 C  s         
+   732      3.286910  70 C  s               746     -3.286910  71 C  s         
+    70     -2.744303   9 C  s                84      2.744303  10 C  s         
+   778     -2.744303  75 C  s               792      2.744303  76 C  s         
+   232     -2.635449  24 C  s               246      2.635449  25 C  s         
+
+ Vector  580  Occ=0.000000D+00  E= 1.592005D+00  Symmetry=b1u
+              MO Center= -4.6D-10,  8.4D-11, -6.2D-12, r^2= 1.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   399      0.286564  39 C  d -1            413     -0.286564  40 C  d -1      
+   459      0.286564  45 C  d -1            473     -0.286564  46 C  d -1      
+   343      0.160813  35 C  d -1            357     -0.160813  36 C  d -1      
+   429     -0.161476  42 C  d -1            443      0.161476  43 C  d -1      
+   515      0.160813  49 C  d -1            529     -0.160813  50 C  d -1      
+
+ Vector  581  Occ=0.000000D+00  E= 1.595212D+00  Symmetry=b2u
+              MO Center=  5.5D-09, -3.2D-08,  6.3D-12, r^2= 9.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      5.643747   9 C  s                84     -5.643746  10 C  s         
+   778      5.643747  75 C  s               792     -5.643746  76 C  s         
+    42     -3.799223   7 C  s                56      3.799223   8 C  s         
+   806     -3.799223  77 C  s               820      3.799223  78 C  s         
+   278     -3.488339  29 C  s               292      3.488339  30 C  s         
+
+ Vector  582  Occ=0.000000D+00  E= 1.597243D+00  Symmetry=ag
+              MO Center= -3.3D-08,  5.8D-08,  1.1D-11, r^2= 5.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278     -3.480949  29 C  s               292     -3.480949  30 C  s         
+   570     -3.480949  55 C  s               584     -3.480949  56 C  s         
+    70      3.337750   9 C  s                84      3.337750  10 C  s         
+   778      3.337750  75 C  s               792      3.337750  76 C  s         
+   116     -2.746955  14 C  s               130     -2.746955  15 C  s         
+
+ Vector  583  Occ=0.000000D+00  E= 1.597911D+00  Symmetry=b1g
+              MO Center=  6.1D-08, -4.5D-09,  2.1D-11, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      4.462015   9 C  s                84     -4.462015  10 C  s         
+   778     -4.462015  75 C  s               792      4.462015  76 C  s         
+    42     -3.962783   7 C  s                56      3.962783   8 C  s         
+   806      3.962783  77 C  s               820     -3.962783  78 C  s         
+    44      2.490906   7 C  py               58      2.490906   8 C  py        
+
+ Vector  584  Occ=0.000000D+00  E= 1.600861D+00  Symmetry=b3u
+              MO Center=  4.3D-08,  1.1D-09,  2.9D-11, r^2= 6.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      3.770093   9 C  s                84      3.770093  10 C  s         
+   778     -3.770093  75 C  s               792     -3.770093  76 C  s         
+   278     -3.269381  29 C  s               292     -3.269381  30 C  s         
+   570      3.269381  55 C  s               584      3.269381  56 C  s         
+   116     -3.165852  14 C  s               130     -3.165852  15 C  s         
+
+ Vector  585  Occ=0.000000D+00  E= 1.605392D+00  Symmetry=b2u
+              MO Center= -6.6D-08,  3.3D-09, -2.9D-12, r^2= 5.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      4.203653  29 C  s               292     -4.203653  30 C  s         
+   570      4.203653  55 C  s               584     -4.203653  56 C  s         
+   232     -2.484045  24 C  s               246      2.484045  25 C  s         
+   616     -2.484045  60 C  s               630      2.484045  61 C  s         
+   307      2.315374  31 C  px              321     -2.315374  32 C  px        
+
+ Vector  586  Occ=0.000000D+00  E= 1.617422D+00  Symmetry=b2g
+              MO Center=  8.1D-08,  8.2D-10, -5.9D-12, r^2= 7.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   181      0.204316  20 N  d -1            195     -0.204316  21 N  d -1      
+   677     -0.204316  64 N  d -1            691      0.204316  65 N  d -1      
+   149      0.162938  16 C  d -1            163     -0.162938  17 C  d -1      
+   709     -0.162938  68 C  d -1            723      0.162938  69 C  d -1      
+   151     -0.159616  16 C  d  1            165     -0.159616  17 C  d  1      
+
+ Vector  587  Occ=0.000000D+00  E= 1.617987D+00  Symmetry=b1u
+              MO Center= -8.0D-08,  8.2D-10,  1.2D-11, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   181      0.200660  20 N  d -1            195     -0.200660  21 N  d -1      
+   677      0.200660  64 N  d -1            691     -0.200660  65 N  d -1      
+   149      0.159356  16 C  d -1            163     -0.159356  17 C  d -1      
+   709      0.159356  68 C  d -1            723     -0.159356  69 C  d -1      
+   151     -0.155617  16 C  d  1            165     -0.155617  17 C  d  1      
+
+ Vector  588  Occ=0.000000D+00  E= 1.624240D+00  Symmetry=au
+              MO Center= -3.7D-11, -7.5D-10, -3.0D-11, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   181      0.238576  20 N  d -1            195      0.238576  21 N  d -1      
+   677     -0.238576  64 N  d -1            691     -0.238576  65 N  d -1      
+   211      0.168660  22 C  d  1            225     -0.168660  23 C  d  1      
+   651      0.168660  62 C  d  1            665     -0.168660  63 C  d  1      
+   151     -0.167494  16 C  d  1            165      0.167494  17 C  d  1      
+
+ Vector  589  Occ=0.000000D+00  E= 1.624241D+00  Symmetry=b3g
+              MO Center= -1.7D-10, -8.5D-10, -8.7D-12, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   181      0.238584  20 N  d -1            195      0.238584  21 N  d -1      
+   677      0.238584  64 N  d -1            691      0.238584  65 N  d -1      
+   211      0.168658  22 C  d  1            225     -0.168658  23 C  d  1      
+   651     -0.168658  62 C  d  1            665      0.168658  63 C  d  1      
+   151     -0.167495  16 C  d  1            165      0.167495  17 C  d  1      
+
+ Vector  590  Occ=0.000000D+00  E= 1.625986D+00  Symmetry=b1g
+              MO Center= -7.8D-09, -2.0D-09,  2.7D-11, r^2= 2.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396      3.927735  39 C  py              410      3.927735  40 C  py        
+   456     -3.927735  45 C  py              470     -3.927735  46 C  py        
+   395      2.917471  39 C  px              409     -2.917471  40 C  px        
+   455      2.917471  45 C  px              469     -2.917471  46 C  px        
+   307     -2.449588  31 C  px              321      2.449588  32 C  px        
+
+ Vector  591  Occ=0.000000D+00  E= 1.637491D+00  Symmetry=ag
+              MO Center= -3.0D-08,  1.1D-10, -6.2D-11, r^2= 2.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      5.854163  42 C  s               438      5.854163  43 C  s         
+   394     -3.572695  39 C  s               408     -3.572695  40 C  s         
+   454     -3.572695  45 C  s               468     -3.572695  46 C  s         
+   426      2.380642  42 C  py              440     -2.380642  43 C  py        
+    70     -1.944062   9 C  s                84     -1.944062  10 C  s         
+
+ Vector  592  Occ=0.000000D+00  E= 1.637914D+00  Symmetry=b2g
+              MO Center= -2.0D-10, -4.6D-11, -5.5D-12, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   105      0.291863  11 N  d  1            771      0.291863  74 N  d  1      
+    15     -0.210229   3 C  d -1             29      0.210229   4 C  d -1      
+   843      0.210229  81 C  d -1            857     -0.210229  82 C  d -1      
+    17      0.196874   3 C  d  1             31      0.196874   4 C  d  1      
+   845      0.196874  81 C  d  1            859      0.196874  82 C  d  1      
+
+ Vector  593  Occ=0.000000D+00  E= 1.637920D+00  Symmetry=b1u
+              MO Center= -1.6D-10, -4.3D-11,  6.0D-11, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   105      0.291655  11 N  d  1            771     -0.291655  74 N  d  1      
+    15     -0.210070   3 C  d -1             29      0.210070   4 C  d -1      
+   843     -0.210070  81 C  d -1            857      0.210070  82 C  d -1      
+    17      0.196686   3 C  d  1             31      0.196686   4 C  d  1      
+   845     -0.196686  81 C  d  1            859     -0.196686  82 C  d  1      
+
+ Vector  594  Occ=0.000000D+00  E= 1.676524D+00  Symmetry=b3u
+              MO Center= -1.1D-07,  2.2D-09,  1.8D-11, r^2= 5.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      3.575017   9 C  s                84      3.575017  10 C  s         
+   778     -3.575017  75 C  s               792     -3.575017  76 C  s         
+   117      2.040656  14 C  px              131      2.040656  15 C  px        
+   733      2.040656  70 C  px              747      2.040656  71 C  px        
+   366      1.942217  37 N  s               380      1.942217  38 N  s         
+
+ Vector  595  Occ=0.000000D+00  E= 1.679142D+00  Symmetry=ag
+              MO Center=  1.2D-07,  6.8D-09, -8.3D-12, r^2= 6.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      3.588946   9 C  s                84      3.588946  10 C  s         
+   778      3.588946  75 C  s               792      3.588946  76 C  s         
+   117      2.005550  14 C  px              131      2.005550  15 C  px        
+   733     -2.005551  70 C  px              747     -2.005551  71 C  px        
+   118     -1.742152  14 C  py              132      1.742152  15 C  py        
+
+ Vector  596  Occ=0.000000D+00  E= 1.688388D+00  Symmetry=b1g
+              MO Center=  4.4D-07,  6.2D-09,  3.2D-11, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      4.045590   9 C  s                84     -4.045590  10 C  s         
+   778     -4.045590  75 C  s               792      4.045590  76 C  s         
+   117      2.923696  14 C  px              131     -2.923696  15 C  px        
+   733      2.923697  70 C  px              747     -2.923697  71 C  px        
+   233     -2.138249  24 C  px              247      2.138249  25 C  px        
+
+ Vector  597  Occ=0.000000D+00  E= 1.689749D+00  Symmetry=b2u
+              MO Center= -4.4D-07, -8.4D-09, -1.2D-12, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      3.580576   9 C  s                84     -3.580576  10 C  s         
+   778      3.580576  75 C  s               792     -3.580576  76 C  s         
+   117      2.611345  14 C  px              131     -2.611345  15 C  px        
+   733     -2.611345  70 C  px              747      2.611345  71 C  px        
+   233     -2.499368  24 C  px              247      2.499368  25 C  px        
+
+ Vector  598  Occ=0.000000D+00  E= 1.702059D+00  Symmetry=b3u
+              MO Center=  2.5D-08, -1.2D-08,  1.6D-11, r^2= 2.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      2.159055  29 C  s               292      2.159055  30 C  s         
+   570     -2.159055  55 C  s               584     -2.159055  56 C  s         
+   366     -1.748949  37 N  s               380     -1.748949  38 N  s         
+   482      1.748949  47 N  s               496      1.748949  48 N  s         
+   234     -1.400310  24 C  py              248      1.400310  25 C  py        
+
+ Vector  599  Occ=0.000000D+00  E= 1.729021D+00  Symmetry=ag
+              MO Center=  1.3D-08,  4.0D-09, -3.8D-12, r^2= 4.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      1.639843  42 C  s               438      1.639843  43 C  s         
+   176      1.534492  20 N  s               190      1.534492  21 N  s         
+   672      1.534492  64 N  s               686      1.534492  65 N  s         
+   366     -1.343746  37 N  s               380     -1.343746  38 N  s         
+   482     -1.343746  47 N  s               496     -1.343746  48 N  s         
+
+ Vector  600  Occ=0.000000D+00  E= 1.733784D+00  Symmetry=b2u
+              MO Center=  9.4D-09, -5.5D-09, -8.8D-13, r^2= 8.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      5.075375   3 C  s                24     -5.075375   4 C  s         
+   838      5.075375  81 C  s               852     -5.075375  82 C  s         
+   144      4.871193  16 C  s               158     -4.871193  17 C  s         
+   704      4.871193  68 C  s               718     -4.871193  69 C  s         
+   204     -4.638086  22 C  s               218      4.638086  23 C  s         
+
+ Vector  601  Occ=0.000000D+00  E= 1.737974D+00  Symmetry=b1g
+              MO Center=  5.7D-10,  3.6D-10, -6.1D-12, r^2= 9.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      5.654848   3 C  s                24     -5.654848   4 C  s         
+   838     -5.654848  81 C  s               852      5.654848  82 C  s         
+   204     -4.749073  22 C  s               218      4.749073  23 C  s         
+   644      4.749073  62 C  s               658     -4.749073  63 C  s         
+   144      4.673491  16 C  s               158     -4.673491  17 C  s         
+
+ Vector  602  Occ=0.000000D+00  E= 1.746312D+00  Symmetry=b3u
+              MO Center= -1.9D-08,  3.0D-09,  2.0D-13, r^2= 7.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204     -3.684362  22 C  s               218     -3.684362  23 C  s         
+   644      3.684362  62 C  s               658      3.684362  63 C  s         
+   144      3.627089  16 C  s               158      3.627089  17 C  s         
+   704     -3.627089  68 C  s               718     -3.627089  69 C  s         
+   117     -2.502149  14 C  px              131     -2.502149  15 C  px        
+
+ Vector  603  Occ=0.000000D+00  E= 1.746565D+00  Symmetry=ag
+              MO Center= -4.5D-09,  3.8D-10, -6.1D-13, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      4.066595  16 C  s               158      4.066595  17 C  s         
+   704      4.066595  68 C  s               718      4.066595  69 C  s         
+   204     -3.938124  22 C  s               218     -3.938124  23 C  s         
+   644     -3.938124  62 C  s               658     -3.938124  63 C  s         
+   117     -2.496141  14 C  px              131     -2.496141  15 C  px        
+
+ Vector  604  Occ=0.000000D+00  E= 1.766969D+00  Symmetry=b3u
+              MO Center= -4.9D-09,  1.4D-09,  1.8D-11, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      3.642675  16 C  s               158      3.642675  17 C  s         
+   704     -3.642675  68 C  s               718     -3.642675  69 C  s         
+   204     -3.370612  22 C  s               218     -3.370612  23 C  s         
+   644      3.370612  62 C  s               658      3.370612  63 C  s         
+   176     -2.418310  20 N  s               190     -2.418310  21 N  s         
+
+ Vector  605  Occ=0.000000D+00  E= 1.773428D+00  Symmetry=ag
+              MO Center= -1.7D-08,  5.4D-10, -1.6D-12, r^2= 5.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204     -3.432151  22 C  s               218     -3.432151  23 C  s         
+   644     -3.432151  62 C  s               658     -3.432151  63 C  s         
+   144      3.241576  16 C  s               158      3.241576  17 C  s         
+   704      3.241576  68 C  s               718      3.241576  69 C  s         
+   424      3.140378  42 C  s               438      3.140378  43 C  s         
+
+ Vector  606  Occ=0.000000D+00  E= 1.779272D+00  Symmetry=b2u
+              MO Center= -2.9D-09, -2.8D-09, -1.2D-13, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      5.407318   3 C  s                24     -5.407318   4 C  s         
+   838      5.407318  81 C  s               852     -5.407318  82 C  s         
+   338      3.945671  35 C  s               352     -3.945671  36 C  s         
+   510      3.945671  49 C  s               524     -3.945671  50 C  s         
+   339     -2.787125  35 C  px              353      2.787125  36 C  px        
+
+ Vector  607  Occ=0.000000D+00  E= 1.789005D+00  Symmetry=b1g
+              MO Center= -6.3D-09,  3.3D-10,  4.7D-12, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      4.924760   3 C  s                24     -4.924760   4 C  s         
+   838     -4.924760  81 C  s               852      4.924760  82 C  s         
+   339     -3.299136  35 C  px              353      3.299136  36 C  px        
+   511     -3.299136  49 C  px              525      3.299136  50 C  px        
+   338      3.203194  35 C  s               352     -3.203194  36 C  s         
+
+ Vector  608  Occ=0.000000D+00  E= 1.800953D+00  Symmetry=b3u
+              MO Center=  1.4D-08,  2.0D-09, -8.7D-14, r^2= 5.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      3.439124  28 N  s               598     -3.439124  57 N  s         
+   278     -2.431050  29 C  s               292     -2.431050  30 C  s         
+   570      2.431050  55 C  s               584      2.431050  56 C  s         
+   308     -2.326460  31 C  py              322      2.326460  32 C  py        
+   544      2.326460  53 C  py              558     -2.326460  54 C  py        
+
+ Vector  609  Occ=0.000000D+00  E= 1.804890D+00  Symmetry=ag
+              MO Center= -3.7D-10,  4.8D-09, -7.0D-13, r^2= 6.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      2.983901  28 N  s               598      2.983901  57 N  s         
+   278     -2.880491  29 C  s               292     -2.880491  30 C  s         
+   570     -2.880491  55 C  s               584     -2.880491  56 C  s         
+   308     -2.635497  31 C  py              322      2.635497  32 C  py        
+   544     -2.635497  53 C  py              558      2.635497  54 C  py        
+
+ Vector  610  Occ=0.000000D+00  E= 1.809220D+00  Symmetry=b3u
+              MO Center=  4.1D-09,  2.0D-09,  9.1D-13, r^2= 8.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      3.268868  11 N  s               764     -3.268868  74 N  s         
+    44     -2.648079   7 C  py               58      2.648079   8 C  py        
+   808      2.648079  77 C  py              822     -2.648079  78 C  py        
+   264      2.290372  28 N  s               598     -2.290372  57 N  s         
+   176     -2.142536  20 N  s               190     -2.142536  21 N  s         
+
+ Vector  611  Occ=0.000000D+00  E= 1.811209D+00  Symmetry=ag
+              MO Center=  6.7D-09,  1.7D-09,  8.3D-13, r^2= 8.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      3.731454  11 N  s               764      3.731454  74 N  s         
+   264      3.021367  28 N  s               598      3.021367  57 N  s         
+    44     -2.607902   7 C  py               58      2.607902   8 C  py        
+   808     -2.607902  77 C  py              822      2.607902  78 C  py        
+   308     -2.183645  31 C  py              322      2.183645  32 C  py        
+
+ Vector  612  Occ=0.000000D+00  E= 1.817297D+00  Symmetry=ag
+              MO Center= -1.3D-10, -4.4D-10, -7.8D-13, r^2= 4.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      2.767585  29 C  s               292      2.767585  30 C  s         
+   570      2.767585  55 C  s               584      2.767585  56 C  s         
+   424      2.380047  42 C  s               438      2.380047  43 C  s         
+   306     -2.327880  31 C  s               320     -2.327880  32 C  s         
+   542     -2.327880  53 C  s               556     -2.327880  54 C  s         
+
+ Vector  613  Occ=0.000000D+00  E= 1.829277D+00  Symmetry=b1g
+              MO Center=  8.1D-11,  4.8D-11, -3.4D-11, r^2= 4.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   340      4.119657  35 C  py              354      4.119657  36 C  py        
+   512     -4.119657  49 C  py              526     -4.119657  50 C  py        
+   338      3.928410  35 C  s               352     -3.928410  36 C  s         
+   510     -3.928410  49 C  s               524      3.928410  50 C  s         
+   278     -3.551873  29 C  s               292      3.551873  30 C  s         
+
+ Vector  614  Occ=0.000000D+00  E= 1.832503D+00  Symmetry=b2u
+              MO Center= -1.8D-09,  5.2D-11, -1.6D-12, r^2= 6.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   176      4.051688  20 N  s               190     -4.051688  21 N  s         
+   672      4.051688  64 N  s               686     -4.051688  65 N  s         
+   338      2.740600  35 C  s               352     -2.740600  36 C  s         
+   510      2.740600  49 C  s               524     -2.740600  50 C  s         
+   340      2.393373  35 C  py              354      2.393373  36 C  py        
+
+ Vector  615  Occ=0.000000D+00  E= 1.834029D+00  Symmetry=b3u
+              MO Center= -4.9D-09, -2.4D-09,  1.9D-11, r^2= 6.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      3.310399  11 N  s               764     -3.310399  74 N  s         
+   144      2.849741  16 C  s               158      2.849741  17 C  s         
+   704     -2.849741  68 C  s               718     -2.849741  69 C  s         
+   204     -2.788698  22 C  s               218     -2.788698  23 C  s         
+   644      2.788698  62 C  s               658      2.788698  63 C  s         
+
+ Vector  616  Occ=0.000000D+00  E= 1.840854D+00  Symmetry=b1g
+              MO Center=  1.8D-09, -2.5D-11,  4.9D-12, r^2= 5.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      3.250241   3 C  s                24     -3.250241   4 C  s         
+   838     -3.250241  81 C  s               852      3.250241  82 C  s         
+   278      3.103085  29 C  s               292     -3.103085  30 C  s         
+   570     -3.103085  55 C  s               584      3.103085  56 C  s         
+   340     -3.027048  35 C  py              354     -3.027048  36 C  py        
+
+ Vector  617  Occ=0.000000D+00  E= 1.844400D+00  Symmetry=b2u
+              MO Center= -4.0D-09,  8.7D-10,  6.8D-13, r^2= 4.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   340     -3.938172  35 C  py              354     -3.938172  36 C  py        
+   512     -3.938172  49 C  py              526     -3.938172  50 C  py        
+   278      3.597523  29 C  s               292     -3.597523  30 C  s         
+   570      3.597523  55 C  s               584     -3.597523  56 C  s         
+   308      3.197768  31 C  py              322      3.197768  32 C  py        
+
+ Vector  618  Occ=0.000000D+00  E= 1.845334D+00  Symmetry=ag
+              MO Center= -5.8D-10,  6.7D-10, -4.2D-12, r^2= 6.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      3.740120  28 N  s               598      3.740120  57 N  s         
+    98     -3.091183  11 N  s               764     -3.091183  74 N  s         
+   204      2.855293  22 C  s               218      2.855293  23 C  s         
+   644      2.855293  62 C  s               658      2.855293  63 C  s         
+   144     -2.808192  16 C  s               158     -2.808192  17 C  s         
+
+ Vector  619  Occ=0.000000D+00  E= 1.847890D+00  Symmetry=b3u
+              MO Center= -3.6D-10,  1.6D-10, -5.2D-12, r^2= 5.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      2.539891  28 N  s               598     -2.539891  57 N  s         
+   232     -2.157493  24 C  s               246     -2.157493  25 C  s         
+   306     -2.154308  31 C  s               320     -2.154308  32 C  s         
+   542      2.154308  53 C  s               556      2.154308  54 C  s         
+   616      2.157493  60 C  s               630      2.157493  61 C  s         
+
+ Vector  620  Occ=0.000000D+00  E= 1.851621D+00  Symmetry=ag
+              MO Center=  7.9D-11,  9.6D-11,  2.0D-12, r^2= 1.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      1.984350  42 C  s               438      1.984350  43 C  s         
+   394     -1.377754  39 C  s               408     -1.377754  40 C  s         
+   454     -1.377754  45 C  s               468     -1.377754  46 C  s         
+   264      1.342334  28 N  s               598      1.342334  57 N  s         
+    98     -1.265715  11 N  s               764     -1.265715  74 N  s         
+
+ Vector  621  Occ=0.000000D+00  E= 1.859664D+00  Symmetry=b3u
+              MO Center= -3.9D-09, -6.2D-11,  2.2D-11, r^2= 2.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      1.530199  28 N  s               598     -1.530199  57 N  s         
+   308     -0.955626  31 C  py              322      0.955626  32 C  py        
+   544      0.955626  53 C  py              558     -0.955626  54 C  py        
+   117     -0.743781  14 C  px              131     -0.743781  15 C  px        
+   733     -0.743781  70 C  px              747     -0.743781  71 C  px        
+
+ Vector  622  Occ=0.000000D+00  E= 1.862184D+00  Symmetry=au
+              MO Center= -2.1D-10, -1.3D-10, -2.2D-12, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   341      0.494379  35 C  pz              355     -0.494379  36 C  pz        
+   513     -0.494379  49 C  pz              527      0.494379  50 C  pz        
+   309     -0.337135  31 C  pz              323      0.337135  32 C  pz        
+   545      0.337135  53 C  pz              559     -0.337135  54 C  pz        
+   373     -0.290632  37 N  d  1            387      0.290632  38 N  d  1      
+
+ Vector  623  Occ=0.000000D+00  E= 1.868131D+00  Symmetry=b2u
+              MO Center=  1.7D-09,  5.5D-10,  2.0D-12, r^2= 4.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338      3.616074  35 C  s               352     -3.616074  36 C  s         
+   510      3.616074  49 C  s               524     -3.616074  50 C  s         
+   144      3.393881  16 C  s               158     -3.393881  17 C  s         
+   704      3.393881  68 C  s               718     -3.393881  69 C  s         
+   204     -3.244352  22 C  s               218      3.244352  23 C  s         
+
+ Vector  624  Occ=0.000000D+00  E= 1.875688D+00  Symmetry=b3g
+              MO Center=  7.6D-11,  4.5D-11, -3.6D-12, r^2= 2.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   341      0.586612  35 C  pz              355     -0.586612  36 C  pz        
+   513      0.586612  49 C  pz              527     -0.586612  50 C  pz        
+   309     -0.415076  31 C  pz              323      0.415076  32 C  pz        
+   545     -0.415076  53 C  pz              559      0.415076  54 C  pz        
+   373     -0.242634  37 N  d  1            387      0.242634  38 N  d  1      
+
+ Vector  625  Occ=0.000000D+00  E= 1.881324D+00  Symmetry=b1g
+              MO Center=  3.5D-09, -2.2D-09,  2.1D-11, r^2= 4.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      3.352726   3 C  s                24     -3.352726   4 C  s         
+   204      3.360597  22 C  s               218     -3.360597  23 C  s         
+   644     -3.360597  62 C  s               658      3.360597  63 C  s         
+   838     -3.352726  81 C  s               852      3.352726  82 C  s         
+   395      3.222051  39 C  px              409     -3.222051  40 C  px        
+
+ Vector  626  Occ=0.000000D+00  E= 1.893622D+00  Symmetry=b2u
+              MO Center=  5.1D-09, -3.5D-10,  1.4D-12, r^2= 2.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      3.714425  42 C  s               438     -3.714425  43 C  s         
+   306     -3.150007  31 C  s               320      3.150007  32 C  s         
+   542     -3.150007  53 C  s               556      3.150007  54 C  s         
+   396      3.117816  39 C  py              410      3.117816  40 C  py        
+   456      3.117816  45 C  py              470      3.117816  46 C  py        
+
+ Vector  627  Occ=0.000000D+00  E= 1.893684D+00  Symmetry=ag
+              MO Center=  1.3D-10,  3.7D-11, -1.4D-13, r^2= 2.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      1.376854  16 C  s               158      1.376854  17 C  s         
+   704      1.376854  68 C  s               718      1.376854  69 C  s         
+   204     -1.325090  22 C  s               218     -1.325090  23 C  s         
+   644     -1.325090  62 C  s               658     -1.325090  63 C  s         
+   264      1.193265  28 N  s               598      1.193265  57 N  s         
+
+ Vector  628  Occ=0.000000D+00  E= 1.894360D+00  Symmetry=b3u
+              MO Center=  3.9D-09, -4.2D-10,  1.3D-10, r^2= 2.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      2.999273  29 C  s               292      2.999273  30 C  s         
+   570     -2.999273  55 C  s               584     -2.999273  56 C  s         
+   204     -2.517041  22 C  s               218     -2.517041  23 C  s         
+   644      2.517041  62 C  s               658      2.517041  63 C  s         
+   366     -2.108418  37 N  s               380     -2.108418  38 N  s         
+
+ Vector  629  Occ=0.000000D+00  E= 1.909362D+00  Symmetry=ag
+              MO Center= -3.8D-07, -3.1D-09,  1.6D-13, r^2= 7.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      2.091844  29 C  s               292      2.091844  30 C  s         
+   570      2.091844  55 C  s               584      2.091844  56 C  s         
+    70      1.550226   9 C  s                84      1.550226  10 C  s         
+   778      1.550226  75 C  s               792      1.550226  76 C  s         
+   264      1.253345  28 N  s               598      1.253345  57 N  s         
+
+ Vector  630  Occ=0.000000D+00  E= 1.911227D+00  Symmetry=b3u
+              MO Center=  3.8D-07, -1.4D-08, -6.1D-12, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      1.798142  28 N  s               598     -1.798142  57 N  s         
+    70      1.589786   9 C  s                84      1.589786  10 C  s         
+   778     -1.589787  75 C  s               792     -1.589787  76 C  s         
+   278      1.345606  29 C  s               292      1.345606  30 C  s         
+   570     -1.345606  55 C  s               584     -1.345606  56 C  s         
+
+ Vector  631  Occ=0.000000D+00  E= 1.919888D+00  Symmetry=b1g
+              MO Center=  4.3D-10,  1.4D-08, -1.1D-11, r^2= 3.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396      4.070880  39 C  py              410      4.070880  40 C  py        
+   456     -4.070880  45 C  py              470     -4.070880  46 C  py        
+   366      3.083876  37 N  s               380     -3.083876  38 N  s         
+   482     -3.083876  47 N  s               496      3.083876  48 N  s         
+   278      2.558443  29 C  s               292     -2.558443  30 C  s         
+
+ Vector  632  Occ=0.000000D+00  E= 1.921730D+00  Symmetry=au
+              MO Center= -1.9D-10, -2.5D-10, -8.4D-13, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   397      0.441352  39 C  pz              411     -0.441352  40 C  pz        
+   457     -0.441352  45 C  pz              471      0.441352  46 C  pz        
+   431     -0.362347  42 C  d  1            445      0.362347  43 C  d  1      
+   341      0.327600  35 C  pz              355     -0.327600  36 C  pz        
+   513     -0.327600  49 C  pz              527      0.327600  50 C  pz        
+
+ Vector  633  Occ=0.000000D+00  E= 1.926959D+00  Symmetry=b3u
+              MO Center= -2.4D-09,  3.1D-11, -6.8D-13, r^2= 8.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      2.158851  11 N  s               764     -2.158851  74 N  s         
+   176      1.496834  20 N  s               190      1.496834  21 N  s         
+   672     -1.496834  64 N  s               686     -1.496834  65 N  s         
+   233      1.037883  24 C  px              247      1.037883  25 C  px        
+   617      1.037883  60 C  px              631      1.037883  61 C  px        
+
+ Vector  634  Occ=0.000000D+00  E= 1.927183D+00  Symmetry=ag
+              MO Center= -1.8D-10,  2.6D-10,  3.4D-14, r^2= 8.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      2.020660  11 N  s               764      2.020660  74 N  s         
+   176      1.414315  20 N  s               190      1.414315  21 N  s         
+   672      1.414315  64 N  s               686      1.414315  65 N  s         
+   116     -0.961347  14 C  s               130     -0.961347  15 C  s         
+   732     -0.961347  70 C  s               746     -0.961347  71 C  s         
+
+ Vector  635  Occ=0.000000D+00  E= 1.928991D+00  Symmetry=b2u
+              MO Center=  4.8D-08, -8.5D-10, -1.7D-12, r^2= 4.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      2.423136  42 C  s               438     -2.423136  43 C  s         
+   396      1.818767  39 C  py              410      1.818767  40 C  py        
+   456      1.818767  45 C  py              470      1.818767  46 C  py        
+    10      1.724591   3 C  s                24     -1.724591   4 C  s         
+   366     -1.721875  37 N  s               380      1.721875  38 N  s         
+
+ Vector  636  Occ=0.000000D+00  E= 1.930298D+00  Symmetry=b1u
+              MO Center= -8.9D-09,  2.3D-10, -3.5D-12, r^2= 4.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   309      0.313063  31 C  pz              323      0.313063  32 C  pz        
+   545      0.313063  53 C  pz              559      0.313063  54 C  pz        
+   281     -0.270327  29 C  pz              295     -0.270327  30 C  pz        
+   573     -0.270327  55 C  pz              587     -0.270327  56 C  pz        
+   235      0.245879  24 C  pz              249      0.245879  25 C  pz        
+
+ Vector  637  Occ=0.000000D+00  E= 1.933896D+00  Symmetry=b2g
+              MO Center=  9.9D-09,  4.6D-10, -4.1D-12, r^2= 4.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   309      0.308088  31 C  pz              323      0.308088  32 C  pz        
+   545     -0.308088  53 C  pz              559     -0.308088  54 C  pz        
+   281     -0.272430  29 C  pz              295     -0.272430  30 C  pz        
+   573      0.272430  55 C  pz              587      0.272430  56 C  pz        
+   235      0.254214  24 C  pz              249      0.254214  25 C  pz        
+
+ Vector  638  Occ=0.000000D+00  E= 1.935246D+00  Symmetry=b1g
+              MO Center= -4.4D-08, -9.5D-10,  4.4D-12, r^2= 3.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396      4.423949  39 C  py              410      4.423949  40 C  py        
+   456     -4.423949  45 C  py              470     -4.423949  46 C  py        
+   425     -2.746012  42 C  px              439      2.746012  43 C  px        
+   338     -2.132672  35 C  s               352      2.132672  36 C  s         
+   510      2.132672  49 C  s               524     -2.132672  50 C  s         
+
+ Vector  639  Occ=0.000000D+00  E= 1.939737D+00  Symmetry=b2u
+              MO Center= -9.5D-10, -2.0D-09,  1.4D-13, r^2= 3.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      4.733278  42 C  s               438     -4.733278  43 C  s         
+   366     -3.287095  37 N  s               380      3.287095  38 N  s         
+   482     -3.287095  47 N  s               496      3.287095  48 N  s         
+   339      3.230199  35 C  px              353     -3.230199  36 C  px        
+   511     -3.230199  49 C  px              525      3.230199  50 C  px        
+
+ Vector  640  Occ=0.000000D+00  E= 1.951008D+00  Symmetry=b1g
+              MO Center= -1.2D-07,  6.3D-09, -2.9D-12, r^2= 4.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   339      4.918926  35 C  px              353     -4.918927  36 C  px        
+   511      4.918926  49 C  px              525     -4.918926  50 C  px        
+   338     -3.608759  35 C  s               352      3.608759  36 C  s         
+   510      3.608759  49 C  s               524     -3.608759  50 C  s         
+   366     -3.462463  37 N  s               380      3.462463  38 N  s         
+
+ Vector  641  Occ=0.000000D+00  E= 1.952659D+00  Symmetry=b2u
+              MO Center=  1.1D-07,  1.6D-09, -1.8D-13, r^2= 8.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   178     -1.407269  20 N  py              192     -1.407269  21 N  py        
+   674     -1.407269  64 N  py              688     -1.407269  65 N  py        
+   278     -1.362584  29 C  s               292      1.362584  30 C  s         
+   570     -1.362584  55 C  s               584      1.362584  56 C  s         
+    10      1.347398   3 C  s                24     -1.347398   4 C  s         
+
+ Vector  642  Occ=0.000000D+00  E= 1.953604D+00  Symmetry=b1g
+              MO Center= -1.9D-10, -3.5D-10,  5.9D-13, r^2= 8.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   339      1.885380  35 C  px              353     -1.885380  36 C  px        
+   511      1.885380  49 C  px              525     -1.885380  50 C  px        
+   366     -1.481074  37 N  s               380      1.481074  38 N  s         
+   482      1.481074  47 N  s               496     -1.481074  48 N  s         
+    10      1.187383   3 C  s                24     -1.187383   4 C  s         
+
+ Vector  643  Occ=0.000000D+00  E= 1.963395D+00  Symmetry=ag
+              MO Center=  6.8D-08,  2.2D-09,  7.8D-12, r^2= 5.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      2.343701  28 N  s               598      2.343701  57 N  s         
+   308     -1.867411  31 C  py              322      1.867411  32 C  py        
+   366      1.869921  37 N  s               380      1.869921  38 N  s         
+   482      1.869921  47 N  s               496      1.869921  48 N  s         
+   544     -1.867411  53 C  py              558      1.867411  54 C  py        
+
+ Vector  644  Occ=0.000000D+00  E= 1.967536D+00  Symmetry=b3u
+              MO Center= -1.1D-07, -4.3D-09, -2.3D-11, r^2= 5.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      1.799166  11 N  s               764     -1.799166  74 N  s         
+   264     -1.679284  28 N  s               598      1.679284  57 N  s         
+   366     -1.632820  37 N  s               380     -1.632820  38 N  s         
+   482      1.632820  47 N  s               496      1.632820  48 N  s         
+   117      1.536060  14 C  px              131      1.536060  15 C  px        
+
+ Vector  645  Occ=0.000000D+00  E= 1.971023D+00  Symmetry=b1u
+              MO Center=  2.7D-08,  7.5D-10, -1.8D-12, r^2= 8.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      0.277459   7 C  pz               59      0.277459   8 C  pz        
+   809      0.277459  77 C  pz              823      0.277459  78 C  pz        
+    73     -0.272075   9 C  pz               87     -0.272075  10 C  pz        
+   781     -0.272075  75 C  pz              795     -0.272075  76 C  pz        
+   119      0.259314  14 C  pz              133      0.259314  15 C  pz        
+
+ Vector  646  Occ=0.000000D+00  E= 1.973507D+00  Symmetry=b3g
+              MO Center=  1.3D-09, -2.9D-10,  8.8D-12, r^2= 2.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   397      0.558639  39 C  pz              411     -0.558639  40 C  pz        
+   457      0.558639  45 C  pz              471     -0.558639  46 C  pz        
+   427     -0.431731  42 C  pz              441      0.431731  43 C  pz        
+   429     -0.396915  42 C  d -1            443     -0.396915  43 C  d -1      
+   369     -0.223705  37 N  pz              383      0.223705  38 N  pz        
+
+ Vector  647  Occ=0.000000D+00  E= 1.974160D+00  Symmetry=b2g
+              MO Center= -2.8D-08,  7.8D-10, -8.8D-13, r^2= 8.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      0.278450   7 C  pz               59      0.278450   8 C  pz        
+   809     -0.278450  77 C  pz              823     -0.278450  78 C  pz        
+    73     -0.267140   9 C  pz               87     -0.267140  10 C  pz        
+   781      0.267140  75 C  pz              795      0.267140  76 C  pz        
+   119      0.247899  14 C  pz              133      0.247899  15 C  pz        
+
+ Vector  648  Occ=0.000000D+00  E= 1.977969D+00  Symmetry=ag
+              MO Center= -1.2D-07, -3.5D-10, -3.0D-12, r^2= 6.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      2.527666  28 N  s               598      2.527666  57 N  s         
+    98      1.824513  11 N  s               764      1.824513  74 N  s         
+   233     -1.677220  24 C  px              247     -1.677220  25 C  px        
+   617      1.677220  60 C  px              631      1.677220  61 C  px        
+   306     -1.473261  31 C  s               320     -1.473261  32 C  s         
+
+ Vector  649  Occ=0.000000D+00  E= 1.982938D+00  Symmetry=b2u
+              MO Center= -5.1D-08, -1.3D-09, -3.1D-11, r^2= 4.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      8.317138  42 C  s               438     -8.317138  43 C  s         
+   394     -6.675756  39 C  s               408      6.675756  40 C  s         
+   454     -6.675756  45 C  s               468      6.675756  46 C  s         
+   395     -5.343258  39 C  px              409      5.343258  40 C  px        
+   455      5.343258  45 C  px              469     -5.343258  46 C  px        
+
+ Vector  650  Occ=0.000000D+00  E= 1.984459D+00  Symmetry=b3u
+              MO Center=  1.5D-07, -4.3D-10, -3.4D-13, r^2= 5.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      3.253318  28 N  s               598     -3.253318  57 N  s         
+   308     -1.875863  31 C  py              322      1.875863  32 C  py        
+   544      1.875863  53 C  py              558     -1.875863  54 C  py        
+    98      1.609179  11 N  s               764     -1.609180  74 N  s         
+   233     -1.466329  24 C  px              247     -1.466329  25 C  px        
+
+ Vector  651  Occ=0.000000D+00  E= 1.984540D+00  Symmetry=au
+              MO Center= -4.6D-10, -1.0D-09,  3.9D-13, r^2= 7.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   119      0.308470  14 C  pz              133     -0.308470  15 C  pz        
+   735     -0.308470  70 C  pz              749      0.308470  71 C  pz        
+    77      0.279663   9 C  d  1             91     -0.279663  10 C  d  1      
+   785      0.279663  75 C  d  1            799     -0.279663  76 C  d  1      
+    73     -0.239543   9 C  pz               87      0.239543  10 C  pz        
+
+ Vector  652  Occ=0.000000D+00  E= 1.987622D+00  Symmetry=b3g
+              MO Center=  5.2D-10, -7.6D-10,  3.9D-11, r^2= 5.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   397      0.385977  39 C  pz              411     -0.385977  40 C  pz        
+   457      0.385977  45 C  pz              471     -0.385977  46 C  pz        
+   427     -0.300352  42 C  pz              441      0.300352  43 C  pz        
+   429     -0.279604  42 C  d -1            443     -0.279604  43 C  d -1      
+   119      0.264227  14 C  pz              133     -0.264227  15 C  pz        
+
+ Vector  653  Occ=0.000000D+00  E= 1.988952D+00  Symmetry=b1g
+              MO Center=  3.8D-07,  1.7D-10,  1.9D-12, r^2= 6.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      1.421932   3 C  s                24     -1.421932   4 C  s         
+   838     -1.421932  81 C  s               852      1.421932  82 C  s         
+   338     -1.278470  35 C  s               352      1.278470  36 C  s         
+   510      1.278470  49 C  s               524     -1.278470  50 C  s         
+   366      1.173361  37 N  s               380     -1.173361  38 N  s         
+
+ Vector  654  Occ=0.000000D+00  E= 1.989649D+00  Symmetry=b2u
+              MO Center= -3.2D-07, -5.9D-10, -7.6D-12, r^2= 4.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424     -7.188224  42 C  s               438      7.188224  43 C  s         
+   394      6.949799  39 C  s               408     -6.949799  40 C  s         
+   454      6.949799  45 C  s               468     -6.949799  46 C  s         
+   426     -4.617443  42 C  py              440     -4.617443  43 C  py        
+   395      4.117081  39 C  px              409     -4.117081  40 C  px        
+
+ Vector  655  Occ=0.000000D+00  E= 2.007391D+00  Symmetry=b2u
+              MO Center=  9.8D-08,  6.3D-09, -4.8D-12, r^2= 8.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   394     -2.307382  39 C  s               408      2.307382  40 C  s         
+   454     -2.307382  45 C  s               468      2.307382  46 C  s         
+   278      2.195609  29 C  s               292     -2.195609  30 C  s         
+   570      2.195609  55 C  s               584     -2.195609  56 C  s         
+   424      2.133326  42 C  s               438     -2.133326  43 C  s         
+
+ Vector  656  Occ=0.000000D+00  E= 2.010936D+00  Symmetry=b1g
+              MO Center= -9.7D-08,  4.2D-09,  5.7D-13, r^2= 8.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      2.110134  29 C  s               292     -2.110134  30 C  s         
+   570     -2.110134  55 C  s               584      2.110134  56 C  s         
+   308      1.768182  31 C  py              322      1.768182  32 C  py        
+   544     -1.768182  53 C  py              558     -1.768182  54 C  py        
+    10     -1.755460   3 C  s                24      1.755460   4 C  s         
+
+ Vector  657  Occ=0.000000D+00  E= 2.033202D+00  Symmetry=b1u
+              MO Center= -1.6D-08,  1.2D-09, -2.9D-11, r^2= 5.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   429      0.258775  42 C  d -1            443     -0.258775  43 C  d -1      
+   235     -0.230827  24 C  pz              249     -0.230827  25 C  pz        
+   619     -0.230827  60 C  pz              633     -0.230827  61 C  pz        
+   285      0.227087  29 C  d  1            299      0.227087  30 C  d  1      
+   577     -0.227087  55 C  d  1            591     -0.227087  56 C  d  1      
+
+ Vector  658  Occ=0.000000D+00  E= 2.035388D+00  Symmetry=ag
+              MO Center=  7.4D-11,  1.8D-10,  4.0D-11, r^2= 2.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   366      1.348462  37 N  s               380      1.348462  38 N  s         
+   482      1.348462  47 N  s               496      1.348462  48 N  s         
+   264      1.292179  28 N  s               598      1.292179  57 N  s         
+   308     -1.160136  31 C  py              322      1.160136  32 C  py        
+   544     -1.160136  53 C  py              558      1.160136  54 C  py        
+
+ Vector  659  Occ=0.000000D+00  E= 2.038882D+00  Symmetry=b3u
+              MO Center=  4.7D-08, -2.5D-09,  2.9D-11, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      1.728793  11 N  s               764     -1.728793  74 N  s         
+    71      1.392479   9 C  px               85      1.392479  10 C  px        
+   779      1.392479  75 C  px              793      1.392479  76 C  px        
+   117      1.343802  14 C  px              131      1.343802  15 C  px        
+   733      1.343802  70 C  px              747      1.343802  71 C  px        
+
+ Vector  660  Occ=0.000000D+00  E= 2.040387D+00  Symmetry=ag
+              MO Center= -5.0D-08, -2.8D-09, -7.4D-12, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      1.458607  11 N  s               764      1.458607  74 N  s         
+   117      1.367904  14 C  px              131      1.367904  15 C  px        
+   733     -1.367904  70 C  px              747     -1.367904  71 C  px        
+    71      1.266175   9 C  px               85      1.266175  10 C  px        
+   779     -1.266175  75 C  px              793     -1.266175  76 C  px        
+
+ Vector  661  Occ=0.000000D+00  E= 2.040600D+00  Symmetry=b2g
+              MO Center=  1.8D-08,  1.7D-09, -2.0D-11, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   105      0.233556  11 N  d  1            771      0.233556  74 N  d  1      
+   181      0.224269  20 N  d -1            195     -0.224269  21 N  d -1      
+   677     -0.224269  64 N  d -1            691      0.224269  65 N  d -1      
+   235      0.220578  24 C  pz              249      0.220578  25 C  pz        
+   285     -0.219664  29 C  d  1            299     -0.219664  30 C  d  1      
+
+ Vector  662  Occ=0.000000D+00  E= 2.056790D+00  Symmetry=b3u
+              MO Center=  4.8D-08,  5.4D-10,  4.4D-13, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      1.600113  11 N  s               764     -1.600113  74 N  s         
+   264     -1.432076  28 N  s               598      1.432076  57 N  s         
+    42     -1.075385   7 C  s                56     -1.075385   8 C  s         
+   806      1.075385  77 C  s               820      1.075385  78 C  s         
+   177     -0.797912  20 N  px              191     -0.797912  21 N  px        
+
+ Vector  663  Occ=0.000000D+00  E= 2.058623D+00  Symmetry=b3g
+              MO Center= -4.8D-11, -1.1D-09, -9.4D-13, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   285     -0.263084  29 C  d  1            299      0.263084  30 C  d  1      
+   577      0.263084  55 C  d  1            591     -0.263084  56 C  d  1      
+   235      0.256801  24 C  pz              249     -0.256801  25 C  pz        
+   619      0.256801  60 C  pz              633     -0.256801  61 C  pz        
+   209     -0.216751  22 C  d -1            223     -0.216751  23 C  d -1      
+
+ Vector  664  Occ=0.000000D+00  E= 2.058748D+00  Symmetry=ag
+              MO Center= -2.0D-08,  1.5D-09, -2.1D-12, r^2= 5.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      1.474198  28 N  s               598      1.474198  57 N  s         
+    98     -1.189899  11 N  s               764     -1.189899  74 N  s         
+   306     -0.884635  31 C  s               320     -0.884635  32 C  s         
+   542     -0.884635  53 C  s               556     -0.884635  54 C  s         
+   232     -0.771847  24 C  s               246     -0.771847  25 C  s         
+
+ Vector  665  Occ=0.000000D+00  E= 2.059032D+00  Symmetry=au
+              MO Center= -4.2D-10, -1.4D-09, -1.6D-12, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   285     -0.264700  29 C  d  1            299      0.264700  30 C  d  1      
+   577     -0.264700  55 C  d  1            591      0.264700  56 C  d  1      
+   235      0.258774  24 C  pz              249     -0.258774  25 C  pz        
+   619     -0.258774  60 C  pz              633      0.258774  61 C  pz        
+   209     -0.217741  22 C  d -1            223     -0.217741  23 C  d -1      
+
+ Vector  666  Occ=0.000000D+00  E= 2.059451D+00  Symmetry=b1u
+              MO Center=  1.1D-09,  5.0D-10,  2.4D-12, r^2= 3.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   429      0.376650  42 C  d -1            443     -0.376650  43 C  d -1      
+   427      0.249973  42 C  pz              441      0.249973  43 C  pz        
+   271     -0.215077  28 N  d  1            605      0.215077  57 N  d  1      
+   267      0.212129  28 N  pz              601      0.212129  57 N  pz        
+   283      0.205033  29 C  d -1            297     -0.205033  30 C  d -1      
+
+ Vector  667  Occ=0.000000D+00  E= 2.061184D+00  Symmetry=b2u
+              MO Center= -7.4D-08, -1.5D-08, -3.7D-12, r^2= 6.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      4.737999  42 C  s               438     -4.737999  43 C  s         
+   395     -3.305299  39 C  px              409      3.305299  40 C  px        
+   455      3.305299  45 C  px              469     -3.305299  46 C  px        
+   394     -3.177046  39 C  s               408      3.177046  40 C  s         
+   454     -3.177046  45 C  s               468      3.177046  46 C  s         
+
+ Vector  668  Occ=0.000000D+00  E= 2.061768D+00  Symmetry=b3u
+              MO Center= -5.3D-09,  5.0D-10, -7.5D-12, r^2= 5.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   176      1.085883  20 N  s               190      1.085883  21 N  s         
+   233      1.082507  24 C  px              247      1.082507  25 C  px        
+   617      1.082507  60 C  px              631      1.082507  61 C  px        
+   672     -1.085883  64 N  s               686     -1.085883  65 N  s         
+   204      0.975119  22 C  s               218      0.975119  23 C  s         
+
+ Vector  669  Occ=0.000000D+00  E= 2.065451D+00  Symmetry=b1g
+              MO Center=  1.3D-07, -1.6D-09,  4.0D-12, r^2= 6.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   339      3.112125  35 C  px              353     -3.112125  36 C  px        
+   511      3.112125  49 C  px              525     -3.112125  50 C  px        
+   307      2.683052  31 C  px              321     -2.683052  32 C  px        
+   543      2.683052  53 C  px              557     -2.683052  54 C  px        
+   338     -2.633153  35 C  s               352      2.633153  36 C  s         
+
+ Vector  670  Occ=0.000000D+00  E= 2.073037D+00  Symmetry=ag
+              MO Center= -1.2D-08,  1.2D-08, -2.3D-13, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      1.368260  11 N  s               764      1.368260  74 N  s         
+   204      1.136617  22 C  s               218      1.136617  23 C  s         
+   644      1.136617  62 C  s               658      1.136617  63 C  s         
+    42     -1.060834   7 C  s                56     -1.060834   8 C  s         
+   806     -1.060834  77 C  s               820     -1.060834  78 C  s         
+
+ Vector  671  Occ=0.000000D+00  E= 2.082131D+00  Symmetry=b2u
+              MO Center= -7.3D-08,  2.7D-10, -8.3D-13, r^2= 1.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424     -5.099675  42 C  s               438      5.099675  43 C  s         
+   394      4.758381  39 C  s               408     -4.758381  40 C  s         
+   454      4.758381  45 C  s               468     -4.758381  46 C  s         
+   426     -3.605854  42 C  py              440     -3.605854  43 C  py        
+   395      3.381395  39 C  px              409     -3.381395  40 C  px        
+
+ Vector  672  Occ=0.000000D+00  E= 2.091923D+00  Symmetry=ag
+              MO Center=  6.0D-10,  3.4D-09, -3.4D-14, r^2= 9.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      1.448302  16 C  s               158      1.448302  17 C  s         
+   704      1.448302  68 C  s               718      1.448302  69 C  s         
+   118      1.086681  14 C  py              132     -1.086681  15 C  py        
+   734      1.086681  70 C  py              748     -1.086681  71 C  py        
+   278      1.045844  29 C  s               292      1.045844  30 C  s         
+
+ Vector  673  Occ=0.000000D+00  E= 2.092291D+00  Symmetry=b3u
+              MO Center= -1.2D-08,  1.6D-09, -1.1D-11, r^2= 9.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      1.443585  16 C  s               158      1.443585  17 C  s         
+   704     -1.443585  68 C  s               718     -1.443585  69 C  s         
+   118      1.140582  14 C  py              132     -1.140582  15 C  py        
+   734     -1.140582  70 C  py              748      1.140582  71 C  py        
+   117     -1.034669  14 C  px              131     -1.034669  15 C  px        
+
+ Vector  674  Occ=0.000000D+00  E= 2.098180D+00  Symmetry=b3u
+              MO Center=  3.6D-08,  8.2D-09, -2.8D-11, r^2= 3.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   176      0.724229  20 N  s               190      0.724229  21 N  s         
+   672     -0.724229  64 N  s               686     -0.724229  65 N  s         
+   204      0.659502  22 C  s               218      0.659502  23 C  s         
+   644     -0.659502  62 C  s               658     -0.659502  63 C  s         
+   338     -0.626898  35 C  s               352     -0.626898  36 C  s         
+
+ Vector  675  Occ=0.000000D+00  E= 2.100775D+00  Symmetry=b1g
+              MO Center=  8.6D-09, -7.0D-09,  3.8D-12, r^2= 4.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306     -2.879459  31 C  s               320      2.879459  32 C  s         
+   542      2.879459  53 C  s               556     -2.879459  54 C  s         
+   278      2.633673  29 C  s               292     -2.633673  30 C  s         
+   570     -2.633673  55 C  s               584      2.633673  56 C  s         
+   339     -2.570787  35 C  px              353      2.570787  36 C  px        
+
+ Vector  676  Occ=0.000000D+00  E= 2.101552D+00  Symmetry=ag
+              MO Center= -2.8D-08,  1.1D-10, -1.4D-12, r^2= 3.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338      1.268209  35 C  s               352      1.268209  36 C  s         
+   510      1.268209  49 C  s               524      1.268209  50 C  s         
+    98      0.853612  11 N  s               764      0.853612  74 N  s         
+   278      0.793841  29 C  s               292      0.793841  30 C  s         
+   570      0.793841  55 C  s               584      0.793841  56 C  s         
+
+ Vector  677  Occ=0.000000D+00  E= 2.104880D+00  Symmetry=b2u
+              MO Center=  7.3D-09, -1.8D-09,  4.2D-13, r^2= 5.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306     -2.597005  31 C  s               320      2.597005  32 C  s         
+   542     -2.597005  53 C  s               556      2.597005  54 C  s         
+   278      2.570762  29 C  s               292     -2.570762  30 C  s         
+   570      2.570762  55 C  s               584     -2.570762  56 C  s         
+   424      2.383867  42 C  s               438     -2.383867  43 C  s         
+
+ Vector  678  Occ=0.000000D+00  E= 2.106647D+00  Symmetry=b2g
+              MO Center=  6.1D-08,  4.2D-09, -4.8D-13, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   105      0.220351  11 N  d  1            771      0.220351  74 N  d  1      
+    77      0.219141   9 C  d  1             91      0.219141  10 C  d  1      
+   183     -0.218210  20 N  d  1            197     -0.218210  21 N  d  1      
+   679     -0.218210  64 N  d  1            693     -0.218210  65 N  d  1      
+   785      0.219141  75 C  d  1            799      0.219141  76 C  d  1      
+
+ Vector  679  Occ=0.000000D+00  E= 2.108368D+00  Symmetry=b1u
+              MO Center= -6.5D-08,  4.3D-09,  7.1D-13, r^2= 7.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   183     -0.225851  20 N  d  1            197     -0.225851  21 N  d  1      
+   679      0.225851  64 N  d  1            693      0.225851  65 N  d  1      
+   105      0.214118  11 N  d  1            771     -0.214118  74 N  d  1      
+   149     -0.209787  16 C  d -1            163      0.209787  17 C  d -1      
+   709     -0.209786  68 C  d -1            723      0.209786  69 C  d -1      
+
+ Vector  680  Occ=0.000000D+00  E= 2.111164D+00  Symmetry=b3u
+              MO Center=  2.5D-09, -1.5D-09, -8.6D-12, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      1.532929  11 N  s               764     -1.532929  74 N  s         
+   264      1.313025  28 N  s               598     -1.313025  57 N  s         
+   279     -0.950875  29 C  px              293     -0.950875  30 C  px        
+   571     -0.950875  55 C  px              585     -0.950875  56 C  px        
+   117      0.883369  14 C  px              131      0.883369  15 C  px        
+
+ Vector  681  Occ=0.000000D+00  E= 2.123115D+00  Symmetry=b3g
+              MO Center=  3.6D-12, -4.5D-09,  7.1D-13, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   103      0.315697  11 N  d -1            769      0.315697  74 N  d -1      
+    17      0.265294   3 C  d  1             31     -0.265294   4 C  d  1      
+   845     -0.265294  81 C  d  1            859      0.265294  82 C  d  1      
+    75     -0.244041   9 C  d -1             89     -0.244041  10 C  d -1      
+   783     -0.244041  75 C  d -1            797     -0.244041  76 C  d -1      
+
+ Vector  682  Occ=0.000000D+00  E= 2.123350D+00  Symmetry=au
+              MO Center= -1.1D-11, -4.4D-09,  3.4D-13, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   103      0.315876  11 N  d -1            769     -0.315876  74 N  d -1      
+    17      0.265152   3 C  d  1             31     -0.265152   4 C  d  1      
+   845      0.265152  81 C  d  1            859     -0.265152  82 C  d  1      
+    75     -0.243716   9 C  d -1             89     -0.243716  10 C  d -1      
+   783      0.243716  75 C  d -1            797      0.243716  76 C  d -1      
+
+ Vector  683  Occ=0.000000D+00  E= 2.126606D+00  Symmetry=ag
+              MO Center= -8.6D-09,  1.1D-09, -9.2D-13, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      1.203899  28 N  s               598      1.203899  57 N  s         
+    98      1.168637  11 N  s               764      1.168637  74 N  s         
+   424     -1.072271  42 C  s               438     -1.072271  43 C  s         
+   117      0.963448  14 C  px              131      0.963448  15 C  px        
+   733     -0.963448  70 C  px              747     -0.963448  71 C  px        
+
+ Vector  684  Occ=0.000000D+00  E= 2.143231D+00  Symmetry=b2g
+              MO Center= -1.5D-10,  2.7D-10, -2.0D-12, r^2= 2.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   313      0.290831  31 C  d  1            327      0.290831  32 C  d  1      
+   549      0.290831  53 C  d  1            563      0.290831  54 C  d  1      
+   371     -0.271262  37 N  d -1            385      0.271262  38 N  d -1      
+   487      0.271262  47 N  d -1            501     -0.271262  48 N  d -1      
+   283     -0.235258  29 C  d -1            297      0.235258  30 C  d -1      
+
+ Vector  685  Occ=0.000000D+00  E= 2.160661D+00  Symmetry=b1g
+              MO Center= -1.2D-08,  8.2D-09,  4.4D-13, r^2= 4.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396      1.447564  39 C  py              410      1.447564  40 C  py        
+   456     -1.447564  45 C  py              470     -1.447564  46 C  py        
+   340     -1.039134  35 C  py              354     -1.039134  36 C  py        
+   512      1.039134  49 C  py              526      1.039134  50 C  py        
+   425     -0.950820  42 C  px              439      0.950820  43 C  px        
+
+ Vector  686  Occ=0.000000D+00  E= 2.167471D+00  Symmetry=b3u
+              MO Center=  8.4D-09, -1.1D-08, -8.6D-12, r^2= 2.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   366      1.721330  37 N  s               380      1.721330  38 N  s         
+   482     -1.721330  47 N  s               496     -1.721330  48 N  s         
+   264      1.235251  28 N  s               598     -1.235251  57 N  s         
+   338     -1.180125  35 C  s               352     -1.180125  36 C  s         
+   510      1.180125  49 C  s               524      1.180125  50 C  s         
+
+ Vector  687  Occ=0.000000D+00  E= 2.174364D+00  Symmetry=b2u
+              MO Center= -6.1D-08,  1.8D-09, -6.5D-14, r^2= 6.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      1.415655  42 C  s               438     -1.415655  43 C  s         
+   395     -1.035860  39 C  px              409      1.035860  40 C  px        
+   455      1.035860  45 C  px              469     -1.035860  46 C  px        
+   366     -0.862734  37 N  s               380      0.862734  38 N  s         
+   482     -0.862734  47 N  s               496      0.862734  48 N  s         
+
+ Vector  688  Occ=0.000000D+00  E= 2.177884D+00  Symmetry=b1g
+              MO Center=  6.8D-08,  3.9D-09, -5.8D-13, r^2= 4.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   366      1.199658  37 N  s               380     -1.199658  38 N  s         
+   482     -1.199658  47 N  s               496      1.199658  48 N  s         
+   278      1.090613  29 C  s               292     -1.090613  30 C  s         
+   570     -1.090613  55 C  s               584      1.090613  56 C  s         
+   306     -1.053860  31 C  s               320      1.053860  32 C  s         
+
+ Vector  689  Occ=0.000000D+00  E= 2.185550D+00  Symmetry=b2u
+              MO Center=  2.7D-07, -1.2D-09,  8.9D-13, r^2= 8.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306     -1.472488  31 C  s               320      1.472488  32 C  s         
+   542     -1.472488  53 C  s               556      1.472488  54 C  s         
+   278      1.362428  29 C  s               292     -1.362428  30 C  s         
+   570      1.362428  55 C  s               584     -1.362428  56 C  s         
+   339     -1.310780  35 C  px              353      1.310780  36 C  px        
+
+ Vector  690  Occ=0.000000D+00  E= 2.186518D+00  Symmetry=b1g
+              MO Center= -2.7D-07,  6.8D-09, -9.5D-14, r^2= 8.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   339      0.820659  35 C  px              353     -0.820659  36 C  px        
+   511      0.820659  49 C  px              525     -0.820659  50 C  px        
+   306      0.816497  31 C  s               320     -0.816497  32 C  s         
+   542     -0.816497  53 C  s               556      0.816497  54 C  s         
+    10      0.796596   3 C  s                24     -0.796597   4 C  s         
+
+ Vector  691  Occ=0.000000D+00  E= 2.187723D+00  Symmetry=b3u
+              MO Center= -9.6D-08, -9.7D-09,  2.0D-12, r^2= 8.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   233      1.033339  24 C  px              247      1.033339  25 C  px        
+   617      1.033339  60 C  px              631      1.033339  61 C  px        
+   176      0.833982  20 N  s               190      0.833982  21 N  s         
+   672     -0.833982  64 N  s               686     -0.833982  65 N  s         
+   178     -0.635044  20 N  py              192      0.635044  21 N  py        
+
+ Vector  692  Occ=0.000000D+00  E= 2.191295D+00  Symmetry=ag
+              MO Center=  9.3D-08, -2.1D-09, -1.7D-12, r^2= 8.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   233      0.956714  24 C  px              247      0.956714  25 C  px        
+   617     -0.956714  60 C  px              631     -0.956714  61 C  px        
+   176      0.928461  20 N  s               190      0.928461  21 N  s         
+   672      0.928461  64 N  s               686      0.928461  65 N  s         
+   178     -0.702155  20 N  py              192      0.702155  21 N  py        
+
+ Vector  693  Occ=0.000000D+00  E= 2.192869D+00  Symmetry=b3g
+              MO Center= -2.5D-08,  8.7D-11, -1.2D-12, r^2= 3.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   269      0.262715  28 N  d -1            603      0.262715  57 N  d -1      
+   283     -0.234733  29 C  d -1            297     -0.234733  30 C  d -1      
+   575     -0.234733  55 C  d -1            589     -0.234733  56 C  d -1      
+   345     -0.185437  35 C  d  1            359      0.185437  36 C  d  1      
+   429     -0.184680  42 C  d -1            443     -0.184680  43 C  d -1      
+
+ Vector  694  Occ=0.000000D+00  E= 2.196576D+00  Symmetry=au
+              MO Center=  2.5D-08, -4.5D-10, -2.3D-12, r^2= 3.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   269      0.285744  28 N  d -1            603     -0.285744  57 N  d -1      
+   343      0.238725  35 C  d -1            357      0.238725  36 C  d -1      
+   515     -0.238725  49 C  d -1            529     -0.238725  50 C  d -1      
+   283     -0.219330  29 C  d -1            297     -0.219330  30 C  d -1      
+   575      0.219330  55 C  d -1            589      0.219330  56 C  d -1      
+
+ Vector  695  Occ=0.000000D+00  E= 2.197732D+00  Symmetry=b1u
+              MO Center=  1.4D-09, -6.6D-10,  1.5D-12, r^2= 2.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   313      0.335778  31 C  d  1            327      0.335778  32 C  d  1      
+   549     -0.335778  53 C  d  1            563     -0.335778  54 C  d  1      
+   429      0.224407  42 C  d -1            443     -0.224407  43 C  d -1      
+   373     -0.174697  37 N  d  1            387     -0.174697  38 N  d  1      
+   489      0.174697  47 N  d  1            503      0.174697  48 N  d  1      
+
+ Vector  696  Occ=0.000000D+00  E= 2.225586D+00  Symmetry=b1g
+              MO Center=  4.6D-11,  1.6D-09, -9.6D-13, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   178      1.359646  20 N  py              192      1.359646  21 N  py        
+   233     -1.354441  24 C  px              247      1.354441  25 C  px        
+   617     -1.354441  60 C  px              631      1.354441  61 C  px        
+   674     -1.359646  64 N  py              688     -1.359646  65 N  py        
+   176     -0.984000  20 N  s               190      0.984000  21 N  s         
+
+ Vector  697  Occ=0.000000D+00  E= 2.225599D+00  Symmetry=b2u
+              MO Center= -4.8D-10,  1.4D-09,  1.6D-12, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   233     -1.369433  24 C  px              247      1.369433  25 C  px        
+   617      1.369433  60 C  px              631     -1.369433  61 C  px        
+   178      1.351637  20 N  py              192      1.351637  21 N  py        
+   674      1.351637  64 N  py              688      1.351637  65 N  py        
+   176     -0.971088  20 N  s               190      0.971088  21 N  s         
+
+ Vector  698  Occ=0.000000D+00  E= 2.234997D+00  Symmetry=b3u
+              MO Center=  1.5D-07, -2.1D-09,  1.4D-11, r^2= 3.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   117      0.804166  14 C  px              131      0.804166  15 C  px        
+   733      0.804166  70 C  px              747      0.804166  71 C  px        
+   339     -0.689121  35 C  px              353     -0.689121  36 C  px        
+   511     -0.689121  49 C  px              525     -0.689121  50 C  px        
+   232      0.649182  24 C  s               246      0.649182  25 C  s         
+
+ Vector  699  Occ=0.000000D+00  E= 2.237876D+00  Symmetry=ag
+              MO Center= -1.6D-07, -9.6D-10,  4.9D-13, r^2= 4.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      2.165498  42 C  s               438      2.165498  43 C  s         
+   306     -0.997396  31 C  s               320     -0.997396  32 C  s         
+   542     -0.997396  53 C  s               556     -0.997396  54 C  s         
+   264     -0.958995  28 N  s               598     -0.958995  57 N  s         
+   307     -0.946246  31 C  px              321     -0.946246  32 C  px        
+
+ Vector  700  Occ=0.000000D+00  E= 2.265511D+00  Symmetry=b2g
+              MO Center= -6.3D-09, -6.1D-09,  1.2D-12, r^2= 8.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   121      0.267292  14 C  d -1            135     -0.267292  15 C  d -1      
+   737     -0.267292  70 C  d -1            751      0.267292  71 C  d -1      
+    49      0.247999   7 C  d  1             63      0.247999   8 C  d  1      
+   813      0.247999  77 C  d  1            827      0.247999  78 C  d  1      
+   237      0.232682  24 C  d -1            251     -0.232682  25 C  d -1      
+
+ Vector  701  Occ=0.000000D+00  E= 2.267362D+00  Symmetry=au
+              MO Center=  7.6D-10,  6.1D-09,  5.5D-13, r^2= 4.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   343      0.284446  35 C  d -1            357      0.284446  36 C  d -1      
+   515     -0.284446  49 C  d -1            529     -0.284446  50 C  d -1      
+   237      0.226380  24 C  d -1            251      0.226380  25 C  d -1      
+   621     -0.226380  60 C  d -1            635     -0.226380  61 C  d -1      
+   121      0.210830  14 C  d -1            135      0.210830  15 C  d -1      
+
+ Vector  702  Occ=0.000000D+00  E= 2.269731D+00  Symmetry=b2u
+              MO Center=  1.4D-09, -6.3D-12,  9.7D-14, r^2= 5.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      2.598831  29 C  s               292     -2.598831  30 C  s         
+   570      2.598831  55 C  s               584     -2.598831  56 C  s         
+   306     -2.231384  31 C  s               320      2.231384  32 C  s         
+   542     -2.231384  53 C  s               556      2.231384  54 C  s         
+   340     -1.288942  35 C  py              354     -1.288942  36 C  py        
+
+ Vector  703  Occ=0.000000D+00  E= 2.274365D+00  Symmetry=b1g
+              MO Center=  7.7D-10,  8.8D-09, -2.4D-12, r^2= 5.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      2.236477  29 C  s               292     -2.236477  30 C  s         
+   570     -2.236477  55 C  s               584      2.236477  56 C  s         
+   306     -1.878740  31 C  s               320      1.878740  32 C  s         
+   542      1.878740  53 C  s               556     -1.878740  54 C  s         
+    44      1.094460   7 C  py               58      1.094460   8 C  py        
+
+ Vector  704  Occ=0.000000D+00  E= 2.274649D+00  Symmetry=b1u
+              MO Center=  5.7D-09, -2.5D-09,  6.7D-13, r^2= 8.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      0.280559   7 C  d  1             63      0.280559   8 C  d  1      
+   813     -0.280559  77 C  d  1            827     -0.280559  78 C  d  1      
+   121      0.256103  14 C  d -1            135     -0.256103  15 C  d -1      
+   737      0.256103  70 C  d -1            751     -0.256103  71 C  d -1      
+   237      0.193412  24 C  d -1            251     -0.193412  25 C  d -1      
+
+ Vector  705  Occ=0.000000D+00  E= 2.278390D+00  Symmetry=b3g
+              MO Center= -6.8D-10,  2.6D-09, -1.5D-12, r^2= 5.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   121      0.247556  14 C  d -1            135      0.247556  15 C  d -1      
+   237      0.248370  24 C  d -1            251      0.248370  25 C  d -1      
+   621      0.248370  60 C  d -1            635      0.248370  61 C  d -1      
+   737      0.247556  70 C  d -1            751      0.247556  71 C  d -1      
+   343      0.236971  35 C  d -1            357      0.236971  36 C  d -1      
+
+ Vector  706  Occ=0.000000D+00  E= 2.284227D+00  Symmetry=b3u
+              MO Center= -4.8D-09, -8.9D-09, -3.5D-12, r^2= 2.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306      1.703484  31 C  s               320      1.703484  32 C  s         
+   542     -1.703484  53 C  s               556     -1.703484  54 C  s         
+   339      0.892115  35 C  px              353      0.892115  36 C  px        
+   511      0.892115  49 C  px              525      0.892115  50 C  px        
+   278     -0.822416  29 C  s               292     -0.822416  30 C  s         
+
+ Vector  707  Occ=0.000000D+00  E= 2.302648D+00  Symmetry=b3g
+              MO Center= -5.1D-09, -1.1D-10,  1.3D-13, r^2= 2.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   399      0.389190  39 C  d -1            413      0.389190  40 C  d -1      
+   459      0.389190  45 C  d -1            473      0.389190  46 C  d -1      
+   343      0.294757  35 C  d -1            357      0.294757  36 C  d -1      
+   515      0.294757  49 C  d -1            529      0.294757  50 C  d -1      
+   269      0.153261  28 N  d -1            603      0.153261  57 N  d -1      
+
+ Vector  708  Occ=0.000000D+00  E= 2.305284D+00  Symmetry=ag
+              MO Center=  1.1D-08,  4.1D-11,  2.4D-13, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      1.778184  42 C  s               438      1.778184  43 C  s         
+    70      1.387965   9 C  s                84      1.387965  10 C  s         
+   778      1.387965  75 C  s               792      1.387965  76 C  s         
+   306     -1.137597  31 C  s               320     -1.137597  32 C  s         
+   542     -1.137597  53 C  s               556     -1.137597  54 C  s         
+
+ Vector  709  Occ=0.000000D+00  E= 2.306574D+00  Symmetry=b3u
+              MO Center=  7.4D-08, -3.8D-09,  1.2D-12, r^2= 8.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      2.122426   9 C  s                84      2.122426  10 C  s         
+   778     -2.122426  75 C  s               792     -2.122426  76 C  s         
+   233      1.623091  24 C  px              247      1.623091  25 C  px        
+   617      1.623091  60 C  px              631      1.623091  61 C  px        
+   278     -1.581500  29 C  s               292     -1.581500  30 C  s         
+
+ Vector  710  Occ=0.000000D+00  E= 2.312476D+00  Symmetry=au
+              MO Center=  2.3D-09, -4.9D-10, -8.3D-13, r^2= 6.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   183      0.233926  20 N  d  1            197     -0.233926  21 N  d  1      
+   679      0.233926  64 N  d  1            693     -0.233926  65 N  d  1      
+   121     -0.205477  14 C  d -1            135     -0.205477  15 C  d -1      
+   737      0.205477  70 C  d -1            751      0.205477  71 C  d -1      
+   211      0.190104  22 C  d  1            225     -0.190104  23 C  d  1      
+
+ Vector  711  Occ=0.000000D+00  E= 2.313557D+00  Symmetry=ag
+              MO Center= -8.0D-08, -9.2D-10, -1.4D-12, r^2= 5.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      2.505481  29 C  s               292      2.505481  30 C  s         
+   570      2.505481  55 C  s               584      2.505481  56 C  s         
+    70     -2.269165   9 C  s                84     -2.269165  10 C  s         
+   778     -2.269165  75 C  s               792     -2.269165  76 C  s         
+   306     -1.778356  31 C  s               320     -1.778356  32 C  s         
+
+ Vector  712  Occ=0.000000D+00  E= 2.318174D+00  Symmetry=b2g
+              MO Center=  1.1D-07,  1.6D-09, -1.3D-10, r^2= 4.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   431      0.323403  42 C  d  1            445      0.323403  43 C  d  1      
+    49      0.259320   7 C  d  1             63      0.259320   8 C  d  1      
+   813      0.259320  77 C  d  1            827      0.259320  78 C  d  1      
+   313      0.222654  31 C  d  1            327      0.222654  32 C  d  1      
+   549      0.222654  53 C  d  1            563      0.222654  54 C  d  1      
+
+ Vector  713  Occ=0.000000D+00  E= 2.324987D+00  Symmetry=b3u
+              MO Center=  9.7D-08,  5.9D-09,  5.3D-11, r^2= 6.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      2.375017  29 C  s               292      2.375017  30 C  s         
+   570     -2.375017  55 C  s               584     -2.375017  56 C  s         
+    70     -1.932176   9 C  s                84     -1.932176  10 C  s         
+   778      1.932176  75 C  s               792      1.932176  76 C  s         
+   117     -1.408639  14 C  px              131     -1.408639  15 C  px        
+
+ Vector  714  Occ=0.000000D+00  E= 2.333321D+00  Symmetry=b3g
+              MO Center=  5.6D-09, -2.5D-10, -1.4D-12, r^2= 6.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   183      0.259956  20 N  d  1            197     -0.259956  21 N  d  1      
+   679     -0.259956  64 N  d  1            693      0.259956  65 N  d  1      
+   399     -0.247195  39 C  d -1            413     -0.247195  40 C  d -1      
+   459     -0.247195  45 C  d -1            473     -0.247195  46 C  d -1      
+   151      0.240587  16 C  d  1            165     -0.240587  17 C  d  1      
+
+ Vector  715  Occ=0.000000D+00  E= 2.335863D+00  Symmetry=b1u
+              MO Center= -7.0D-08, -1.9D-10, -7.8D-13, r^2= 9.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      0.350170   7 C  d  1             63      0.350170   8 C  d  1      
+   813     -0.350170  77 C  d  1            827     -0.350170  78 C  d  1      
+   105      0.247113  11 N  d  1            771     -0.247113  74 N  d  1      
+   237     -0.215965  24 C  d -1            251      0.215965  25 C  d -1      
+   621     -0.215965  60 C  d -1            635      0.215965  61 C  d -1      
+
+ Vector  716  Occ=0.000000D+00  E= 2.336613D+00  Symmetry=ag
+              MO Center= -9.5D-08,  5.4D-09, -1.6D-13, r^2= 4.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      1.463727  29 C  s               292      1.463727  30 C  s         
+   570      1.463727  55 C  s               584      1.463727  56 C  s         
+   308      1.178859  31 C  py              322     -1.178859  32 C  py        
+   544      1.178859  53 C  py              558     -1.178859  54 C  py        
+   264     -1.126462  28 N  s               598     -1.126462  57 N  s         
+
+ Vector  717  Occ=0.000000D+00  E= 2.340054D+00  Symmetry=b2g
+              MO Center=  7.9D-09,  1.6D-09, -3.8D-13, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   151      0.228874  16 C  d  1            165      0.228874  17 C  d  1      
+   711      0.228874  68 C  d  1            725      0.228874  69 C  d  1      
+   271      0.219440  28 N  d  1            605      0.219440  57 N  d  1      
+    49     -0.200272   7 C  d  1             63     -0.200272   8 C  d  1      
+   813     -0.200272  77 C  d  1            827     -0.200272  78 C  d  1      
+
+ Vector  718  Occ=0.000000D+00  E= 2.342142D+00  Symmetry=b1u
+              MO Center= -9.9D-08,  1.2D-09, -5.8D-13, r^2= 7.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   211      0.314548  22 C  d  1            225      0.314548  23 C  d  1      
+   651     -0.314548  62 C  d  1            665     -0.314548  63 C  d  1      
+   151      0.307269  16 C  d  1            165      0.307269  17 C  d  1      
+   711     -0.307269  68 C  d  1            725     -0.307269  69 C  d  1      
+   183      0.282757  20 N  d  1            197      0.282757  21 N  d  1      
+
+ Vector  719  Occ=0.000000D+00  E= 2.343491D+00  Symmetry=b2g
+              MO Center=  8.0D-08,  4.1D-10, -1.5D-12, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   211      0.264888  22 C  d  1            225      0.264888  23 C  d  1      
+   651      0.264888  62 C  d  1            665      0.264888  63 C  d  1      
+   105      0.226883  11 N  d  1            771      0.226883  74 N  d  1      
+   151      0.218993  16 C  d  1            165      0.218993  17 C  d  1      
+   711      0.218993  68 C  d  1            725      0.218993  69 C  d  1      
+
+ Vector  720  Occ=0.000000D+00  E= 2.345017D+00  Symmetry=b2u
+              MO Center= -2.0D-10, -2.6D-09,  7.5D-13, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278     -2.331998  29 C  s               292      2.331998  30 C  s         
+   570     -2.331998  55 C  s               584      2.331998  56 C  s         
+    70      2.307470   9 C  s                84     -2.307470  10 C  s         
+   778      2.307470  75 C  s               792     -2.307470  76 C  s         
+   117      1.320240  14 C  px              131     -1.320240  15 C  px        
+
+ Vector  721  Occ=0.000000D+00  E= 2.345176D+00  Symmetry=b1g
+              MO Center= -1.4D-08, -5.7D-09,  4.0D-13, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      2.645582  29 C  s               292     -2.645582  30 C  s         
+   570     -2.645582  55 C  s               584      2.645582  56 C  s         
+    70     -2.389815   9 C  s                84      2.389815  10 C  s         
+   778      2.389815  75 C  s               792     -2.389815  76 C  s         
+   233     -1.377861  24 C  px              247      1.377861  25 C  px        
+
+ Vector  722  Occ=0.000000D+00  E= 2.356150D+00  Symmetry=b2u
+              MO Center=  1.7D-08, -4.1D-09, -2.3D-13, r^2= 7.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      3.341375   9 C  s                84     -3.341375  10 C  s         
+   778      3.341375  75 C  s               792     -3.341375  76 C  s         
+    44      2.248965   7 C  py               58      2.248965   8 C  py        
+   808      2.248965  77 C  py              822      2.248965  78 C  py        
+    72      1.338223   9 C  py               86      1.338223  10 C  py        
+
+ Vector  723  Occ=0.000000D+00  E= 2.357674D+00  Symmetry=b1g
+              MO Center=  2.6D-09,  2.8D-09, -3.4D-11, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      3.360825   9 C  s                84     -3.360825  10 C  s         
+   778     -3.360825  75 C  s               792      3.360825  76 C  s         
+    44      2.224570   7 C  py               58      2.224570   8 C  py        
+   808     -2.224570  77 C  py              822     -2.224570  78 C  py        
+   339      1.394897  35 C  px              353     -1.394897  36 C  px        
+
+ Vector  724  Occ=0.000000D+00  E= 2.358415D+00  Symmetry=au
+              MO Center= -2.2D-09, -3.2D-09,  3.5D-11, r^2= 6.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   151      0.249380  16 C  d  1            165     -0.249380  17 C  d  1      
+   711      0.249380  68 C  d  1            725     -0.249380  69 C  d  1      
+   103     -0.215040  11 N  d -1            769      0.215040  74 N  d -1      
+   211      0.189670  22 C  d  1            225     -0.189670  23 C  d  1      
+   651      0.189670  62 C  d  1            665     -0.189670  63 C  d  1      
+
+ Vector  725  Occ=0.000000D+00  E= 2.369570D+00  Symmetry=ag
+              MO Center= -8.5D-08, -5.1D-09,  5.3D-13, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      1.680762   9 C  s                84      1.680762  10 C  s         
+   778      1.680762  75 C  s               792      1.680762  76 C  s         
+   278      1.665014  29 C  s               292      1.665014  30 C  s         
+   570      1.665014  55 C  s               584      1.665014  56 C  s         
+    71      1.172707   9 C  px               85      1.172707  10 C  px        
+
+ Vector  726  Occ=0.000000D+00  E= 2.369810D+00  Symmetry=b3u
+              MO Center=  7.9D-08, -1.5D-09,  3.7D-12, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      1.674402   9 C  s                84      1.674402  10 C  s         
+   278      1.674101  29 C  s               292      1.674101  30 C  s         
+   570     -1.674101  55 C  s               584     -1.674101  56 C  s         
+   778     -1.674402  75 C  s               792     -1.674402  76 C  s         
+    71      1.170703   9 C  px               85      1.170703  10 C  px        
+
+ Vector  727  Occ=0.000000D+00  E= 2.377148D+00  Symmetry=b3g
+              MO Center= -4.2D-09, -8.2D-11, -6.4D-13, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.403740   3 C  d -1             29      0.403740   4 C  d -1      
+   843      0.403740  81 C  d -1            857      0.403740  82 C  d -1      
+   103      0.338255  11 N  d -1            769      0.338255  74 N  d -1      
+    47      0.209787   7 C  d -1             61      0.209787   8 C  d -1      
+   811      0.209787  77 C  d -1            825      0.209787  78 C  d -1      
+
+ Vector  728  Occ=0.000000D+00  E= 2.380926D+00  Symmetry=au
+              MO Center=  4.4D-09,  3.2D-09, -2.8D-13, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.384371   3 C  d -1             29      0.384371   4 C  d -1      
+   843     -0.384371  81 C  d -1            857     -0.384371  82 C  d -1      
+   103      0.298169  11 N  d -1            769     -0.298169  74 N  d -1      
+   211      0.228527  22 C  d  1            225     -0.228527  23 C  d  1      
+   651      0.228527  62 C  d  1            665     -0.228527  63 C  d  1      
+
+ Vector  729  Occ=0.000000D+00  E= 2.384961D+00  Symmetry=b3u
+              MO Center=  5.9D-09, -1.4D-10,  4.9D-13, r^2= 8.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      2.034416   9 C  s                84      2.034416  10 C  s         
+   778     -2.034416  75 C  s               792     -2.034416  76 C  s         
+   278      1.450981  29 C  s               292      1.450981  30 C  s         
+   570     -1.450981  55 C  s               584     -1.450981  56 C  s         
+    44      1.129013   7 C  py               58     -1.129013   8 C  py        
+
+ Vector  730  Occ=0.000000D+00  E= 2.385111D+00  Symmetry=ag
+              MO Center=  5.7D-09,  2.6D-10,  1.3D-12, r^2= 8.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      2.026823   9 C  s                84      2.026823  10 C  s         
+   778      2.026823  75 C  s               792      2.026823  76 C  s         
+   278      1.431972  29 C  s               292      1.431972  30 C  s         
+   570      1.431972  55 C  s               584      1.431972  56 C  s         
+   144     -1.136951  16 C  s               158     -1.136951  17 C  s         
+
+ Vector  731  Occ=0.000000D+00  E= 2.390199D+00  Symmetry=b2g
+              MO Center= -8.1D-10,  2.8D-10, -3.7D-13, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   373      0.418893  37 N  d  1            387      0.418893  38 N  d  1      
+   489      0.418893  47 N  d  1            503      0.418893  48 N  d  1      
+   401      0.302868  39 C  d  1            415      0.302868  40 C  d  1      
+   461      0.302868  45 C  d  1            475      0.302868  46 C  d  1      
+   431      0.238802  42 C  d  1            445      0.238802  43 C  d  1      
+
+ Vector  732  Occ=0.000000D+00  E= 2.394529D+00  Symmetry=b2u
+              MO Center=  2.4D-09,  2.3D-09, -3.8D-12, r^2= 4.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      3.756074  29 C  s               292     -3.756075  30 C  s         
+   570      3.756074  55 C  s               584     -3.756075  56 C  s         
+   307      2.273857  31 C  px              321     -2.273857  32 C  px        
+   543     -2.273857  53 C  px              557      2.273857  54 C  px        
+   424      1.961238  42 C  s               438     -1.961238  43 C  s         
+
+ Vector  733  Occ=0.000000D+00  E= 2.395795D+00  Symmetry=b3g
+              MO Center= -2.6D-10, -2.2D-09,  4.3D-12, r^2= 4.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   151      0.261474  16 C  d  1            165     -0.261474  17 C  d  1      
+   711     -0.261474  68 C  d  1            725      0.261474  69 C  d  1      
+   211      0.224656  22 C  d  1            225     -0.224656  23 C  d  1      
+   651     -0.224656  62 C  d  1            665      0.224656  63 C  d  1      
+   311     -0.218894  31 C  d -1            325     -0.218894  32 C  d -1      
+
+ Vector  734  Occ=0.000000D+00  E= 2.402957D+00  Symmetry=b1g
+              MO Center=  6.7D-08,  7.2D-10, -3.7D-12, r^2= 8.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      2.846953  29 C  s               292     -2.846953  30 C  s         
+   570     -2.846953  55 C  s               584      2.846953  56 C  s         
+   307      1.769056  31 C  px              321     -1.769056  32 C  px        
+   543      1.769056  53 C  px              557     -1.769056  54 C  px        
+   338     -1.367914  35 C  s               352      1.367914  36 C  s         
+
+ Vector  735  Occ=0.000000D+00  E= 2.404174D+00  Symmetry=b2u
+              MO Center= -1.1D-09,  1.5D-09,  1.2D-12, r^2= 9.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      2.293214   9 C  s                84     -2.293214  10 C  s         
+   778      2.293214  75 C  s               792     -2.293214  76 C  s         
+    44      1.293641   7 C  py               58      1.293641   8 C  py        
+   808      1.293641  77 C  py              822      1.293641  78 C  py        
+   117      1.251880  14 C  px              131     -1.251880  15 C  px        
+
+ Vector  736  Occ=0.000000D+00  E= 2.406866D+00  Symmetry=b1g
+              MO Center= -6.7D-08,  3.9D-09,  4.2D-13, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      3.214305   9 C  s                84     -3.214305  10 C  s         
+   778     -3.214305  75 C  s               792      3.214305  76 C  s         
+   278      2.546931  29 C  s               292     -2.546931  30 C  s         
+   570     -2.546931  55 C  s               584      2.546931  56 C  s         
+    10     -1.869643   3 C  s                24      1.869643   4 C  s         
+
+ Vector  737  Occ=0.000000D+00  E= 2.409321D+00  Symmetry=b1u
+              MO Center= -1.6D-08,  1.9D-09,  1.9D-13, r^2= 3.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   271      0.307347  28 N  d  1            605     -0.307347  57 N  d  1      
+   373      0.260367  37 N  d  1            387      0.260367  38 N  d  1      
+   489     -0.260367  47 N  d  1            503     -0.260367  48 N  d  1      
+   345      0.255360  35 C  d  1            359      0.255360  36 C  d  1      
+   517     -0.255360  49 C  d  1            531     -0.255360  50 C  d  1      
+
+ Vector  738  Occ=0.000000D+00  E= 2.429067D+00  Symmetry=b2u
+              MO Center= -5.8D-08, -1.8D-09,  9.9D-14, r^2= 5.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      3.685987   9 C  s                84     -3.685987  10 C  s         
+   778      3.685987  75 C  s               792     -3.685987  76 C  s         
+   424     -3.017160  42 C  s               438      3.017160  43 C  s         
+    10     -2.263925   3 C  s                24      2.263925   4 C  s         
+   838     -2.263925  81 C  s               852      2.263925  82 C  s         
+
+ Vector  739  Occ=0.000000D+00  E= 2.437172D+00  Symmetry=ag
+              MO Center=  3.9D-07, -2.2D-09,  1.0D-12, r^2= 6.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      2.845298  29 C  s               292      2.845298  30 C  s         
+   570      2.845299  55 C  s               584      2.845299  56 C  s         
+    70     -2.231509   9 C  s                84     -2.231509  10 C  s         
+   778     -2.231510  75 C  s               792     -2.231510  76 C  s         
+   204     -1.860500  22 C  s               218     -1.860500  23 C  s         
+
+ Vector  740  Occ=0.000000D+00  E= 2.438012D+00  Symmetry=b3u
+              MO Center= -4.0D-07, -1.4D-10,  3.4D-11, r^2= 6.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      2.872738  29 C  s               292      2.872738  30 C  s         
+   570     -2.872738  55 C  s               584     -2.872738  56 C  s         
+    70     -2.191197   9 C  s                84     -2.191197  10 C  s         
+   778      2.191197  75 C  s               792      2.191197  76 C  s         
+   204     -1.845673  22 C  s               218     -1.845673  23 C  s         
+
+ Vector  741  Occ=0.000000D+00  E= 2.442196D+00  Symmetry=b1g
+              MO Center=  5.6D-08,  9.1D-10, -5.1D-12, r^2= 5.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      3.342791   9 C  s                84     -3.342791  10 C  s         
+   778     -3.342791  75 C  s               792      3.342791  76 C  s         
+   306     -2.025710  31 C  s               320      2.025710  32 C  s         
+   542      2.025710  53 C  s               556     -2.025710  54 C  s         
+    10     -2.013293   3 C  s                24      2.013293   4 C  s         
+
+ Vector  742  Occ=0.000000D+00  E= 2.446561D+00  Symmetry=b2g
+              MO Center=  4.2D-09,  6.4D-10,  2.1D-12, r^2= 2.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   431      0.426487  42 C  d  1            445      0.426487  43 C  d  1      
+   401      0.264566  39 C  d  1            415      0.264566  40 C  d  1      
+   461      0.264566  45 C  d  1            475      0.264566  46 C  d  1      
+   271     -0.246832  28 N  d  1            605     -0.246832  57 N  d  1      
+   311     -0.195253  31 C  d -1            325      0.195253  32 C  d -1      
+
+ Vector  743  Occ=0.000000D+00  E= 2.448615D+00  Symmetry=b1u
+              MO Center= -1.8D-08,  5.4D-11, -7.2D-14, r^2= 6.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   401      0.406666  39 C  d  1            415      0.406666  40 C  d  1      
+   461     -0.406666  45 C  d  1            475     -0.406666  46 C  d  1      
+   373      0.326754  37 N  d  1            387      0.326754  38 N  d  1      
+   489     -0.326754  47 N  d  1            503     -0.326754  48 N  d  1      
+   429      0.305118  42 C  d -1            443     -0.305118  43 C  d -1      
+
+ Vector  744  Occ=0.000000D+00  E= 2.468415D+00  Symmetry=au
+              MO Center=  9.7D-10,  9.9D-10, -9.0D-13, r^2= 4.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   269      0.346474  28 N  d -1            603     -0.346474  57 N  d -1      
+   239      0.218273  24 C  d  1            253     -0.218273  25 C  d  1      
+   623      0.218273  60 C  d  1            637     -0.218273  61 C  d  1      
+   311      0.181865  31 C  d -1            325      0.181865  32 C  d -1      
+   547     -0.181865  53 C  d -1            561     -0.181865  54 C  d -1      
+
+ Vector  745  Occ=0.000000D+00  E= 2.474782D+00  Symmetry=b2u
+              MO Center= -1.4D-08,  2.0D-08,  2.6D-13, r^2= 2.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      5.449857  42 C  s               438     -5.449857  43 C  s         
+   396      3.478784  39 C  py              410      3.478784  40 C  py        
+   456      3.478784  45 C  py              470      3.478784  46 C  py        
+   306     -2.572836  31 C  s               320      2.572837  32 C  s         
+   542     -2.572837  53 C  s               556      2.572837  54 C  s         
+
+ Vector  746  Occ=0.000000D+00  E= 2.476944D+00  Symmetry=b3u
+              MO Center=  2.4D-09,  2.1D-10,  4.5D-12, r^2= 3.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306      1.869891  31 C  s               320      1.869891  32 C  s         
+   542     -1.869891  53 C  s               556     -1.869891  54 C  s         
+   204      1.287503  22 C  s               218      1.287503  23 C  s         
+   644     -1.287503  62 C  s               658     -1.287503  63 C  s         
+   338     -1.215434  35 C  s               352     -1.215434  36 C  s         
+
+ Vector  747  Occ=0.000000D+00  E= 2.477333D+00  Symmetry=b3g
+              MO Center= -4.9D-10, -7.1D-11,  4.6D-12, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.358447   3 C  d -1             29      0.358447   4 C  d -1      
+   843      0.358447  81 C  d -1            857      0.358447  82 C  d -1      
+   123      0.215156  14 C  d  1            137     -0.215156  15 C  d  1      
+   739     -0.215156  70 C  d  1            753      0.215156  71 C  d  1      
+    47     -0.212943   7 C  d -1             61     -0.212943   8 C  d -1      
+
+ Vector  748  Occ=0.000000D+00  E= 2.479810D+00  Symmetry=au
+              MO Center= -5.0D-11, -4.3D-10,  3.9D-13, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.328205   3 C  d -1             29      0.328205   4 C  d -1      
+   843     -0.328205  81 C  d -1            857     -0.328205  82 C  d -1      
+    47     -0.213436   7 C  d -1             61     -0.213436   8 C  d -1      
+   811      0.213436  77 C  d -1            825      0.213436  78 C  d -1      
+    17     -0.194676   3 C  d  1             31      0.194676   4 C  d  1      
+
+ Vector  749  Occ=0.000000D+00  E= 2.480066D+00  Symmetry=ag
+              MO Center= -6.5D-11, -2.0D-08, -3.3D-13, r^2= 3.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306      1.598021  31 C  s               320      1.598021  32 C  s         
+   542      1.598021  53 C  s               556      1.598021  54 C  s         
+   424      1.391998  42 C  s               438      1.391998  43 C  s         
+   204      1.133324  22 C  s               218      1.133324  23 C  s         
+   366     -1.130081  37 N  s               380     -1.130081  38 N  s         
+
+ Vector  750  Occ=0.000000D+00  E= 2.493888D+00  Symmetry=b1u
+              MO Center= -5.9D-08,  7.2D-10, -6.8D-13, r^2= 8.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   123      0.298500  14 C  d  1            137      0.298500  15 C  d  1      
+   739     -0.298500  70 C  d  1            753     -0.298500  71 C  d  1      
+   105      0.288638  11 N  d  1            771     -0.288638  74 N  d  1      
+    47     -0.251962   7 C  d -1             61      0.251962   8 C  d -1      
+   811     -0.251962  77 C  d -1            825      0.251962  78 C  d -1      
+
+ Vector  751  Occ=0.000000D+00  E= 2.495795D+00  Symmetry=b2g
+              MO Center=  5.7D-08,  3.3D-10,  8.7D-14, r^2= 8.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   123      0.303586  14 C  d  1            137      0.303586  15 C  d  1      
+   739      0.303586  70 C  d  1            753      0.303586  71 C  d  1      
+   105      0.295242  11 N  d  1            771      0.295242  74 N  d  1      
+    47     -0.257871   7 C  d -1             61      0.257871   8 C  d -1      
+   811      0.257871  77 C  d -1            825     -0.257871  78 C  d -1      
+
+ Vector  752  Occ=0.000000D+00  E= 2.498103D+00  Symmetry=b2u
+              MO Center=  1.4D-09,  7.7D-09, -2.7D-13, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      4.161678   9 C  s                84     -4.161678  10 C  s         
+   278     -4.180111  29 C  s               292      4.180111  30 C  s         
+   570     -4.180111  55 C  s               584      4.180111  56 C  s         
+   778      4.161678  75 C  s               792     -4.161678  76 C  s         
+   424      2.861766  42 C  s               438     -2.861766  43 C  s         
+
+ Vector  753  Occ=0.000000D+00  E= 2.501834D+00  Symmetry=b3g
+              MO Center= -5.9D-11, -1.1D-10, -3.6D-12, r^2= 3.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   269      0.362628  28 N  d -1            603      0.362628  57 N  d -1      
+   239      0.242684  24 C  d  1            253     -0.242684  25 C  d  1      
+   623     -0.242684  60 C  d  1            637      0.242684  61 C  d  1      
+   313      0.222883  31 C  d  1            327     -0.222883  32 C  d  1      
+   549     -0.222883  53 C  d  1            563      0.222883  54 C  d  1      
+
+ Vector  754  Occ=0.000000D+00  E= 2.503316D+00  Symmetry=b1g
+              MO Center=  1.1D-08, -3.2D-10, -3.7D-13, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278     -4.022300  29 C  s               292      4.022300  30 C  s         
+   570      4.022300  55 C  s               584     -4.022300  56 C  s         
+    70      3.969507   9 C  s                84     -3.969507  10 C  s         
+   778     -3.969507  75 C  s               792      3.969507  76 C  s         
+   204      2.833714  22 C  s               218     -2.833714  23 C  s         
+
+ Vector  755  Occ=0.000000D+00  E= 2.527606D+00  Symmetry=ag
+              MO Center=  8.9D-07,  1.4D-09, -4.6D-13, r^2= 9.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144     -0.940507  16 C  s               158     -0.940507  17 C  s         
+   704     -0.940507  68 C  s               718     -0.940507  69 C  s         
+    10      0.884135   3 C  s                24      0.884135   4 C  s         
+   838      0.884135  81 C  s               852      0.884135  82 C  s         
+    44     -0.878496   7 C  py               58      0.878496   8 C  py        
+
+ Vector  756  Occ=0.000000D+00  E= 2.528785D+00  Symmetry=b3u
+              MO Center= -8.8D-07, -6.8D-10, -1.3D-12, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144     -1.042815  16 C  s               158     -1.042815  17 C  s         
+   704      1.042815  68 C  s               718      1.042815  69 C  s         
+    10      0.971160   3 C  s                24      0.971160   4 C  s         
+   838     -0.971160  81 C  s               852     -0.971160  82 C  s         
+    44     -0.905845   7 C  py               58      0.905845   8 C  py        
+
+ Vector  757  Occ=0.000000D+00  E= 2.542642D+00  Symmetry=b1u
+              MO Center=  1.2D-08, -2.7D-10,  1.7D-11, r^2= 4.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   239      0.284399  24 C  d  1            253      0.284399  25 C  d  1      
+   623     -0.284399  60 C  d  1            637     -0.284399  61 C  d  1      
+   345     -0.274176  35 C  d  1            359     -0.274176  36 C  d  1      
+   517      0.274176  49 C  d  1            531      0.274176  50 C  d  1      
+   371     -0.173482  37 N  d -1            385      0.173482  38 N  d -1      
+
+ Vector  758  Occ=0.000000D+00  E= 2.546900D+00  Symmetry=ag
+              MO Center=  8.5D-09, -1.4D-09, -1.8D-11, r^2= 3.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      1.727748  29 C  s               292      1.727748  30 C  s         
+   570      1.727748  55 C  s               584      1.727748  56 C  s         
+   424     -1.479455  42 C  s               438     -1.479455  43 C  s         
+   308      1.419633  31 C  py              322     -1.419633  32 C  py        
+   544      1.419633  53 C  py              558     -1.419633  54 C  py        
+
+ Vector  759  Occ=0.000000D+00  E= 2.551287D+00  Symmetry=b2g
+              MO Center= -1.2D-08, -1.0D-10,  2.1D-12, r^2= 3.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   345     -0.284092  35 C  d  1            359     -0.284092  36 C  d  1      
+   517     -0.284092  49 C  d  1            531     -0.284092  50 C  d  1      
+   239      0.270672  24 C  d  1            253      0.270672  25 C  d  1      
+   623      0.270672  60 C  d  1            637      0.270672  61 C  d  1      
+   371     -0.196637  37 N  d -1            385      0.196637  38 N  d -1      
+
+ Vector  760  Occ=0.000000D+00  E= 2.563498D+00  Symmetry=b1g
+              MO Center=  1.3D-07, -8.2D-09, -5.7D-12, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      1.462593   3 C  s                24     -1.462593   4 C  s         
+   838     -1.462593  81 C  s               852      1.462593  82 C  s         
+   395     -1.393065  39 C  px              409      1.393065  40 C  px        
+   455     -1.393065  45 C  px              469      1.393065  46 C  px        
+    43      1.282382   7 C  px               57     -1.282382   8 C  px        
+
+ Vector  761  Occ=0.000000D+00  E= 2.567248D+00  Symmetry=b2u
+              MO Center= -1.4D-07,  3.1D-09, -6.2D-12, r^2= 8.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   339      2.285909  35 C  px              353     -2.285909  36 C  px        
+   511     -2.285909  49 C  px              525      2.285909  50 C  px        
+   424     -2.151259  42 C  s               438      2.151259  43 C  s         
+   307      1.861786  31 C  px              321     -1.861786  32 C  px        
+   543     -1.861786  53 C  px              557      1.861786  54 C  px        
+
+ Vector  762  Occ=0.000000D+00  E= 2.567368D+00  Symmetry=au
+              MO Center= -6.6D-09, -3.9D-09,  7.6D-12, r^2= 8.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      0.221956   7 C  d  1             63     -0.221956   8 C  d  1      
+   813      0.221956  77 C  d  1            827     -0.221956  78 C  d  1      
+   237     -0.198479  24 C  d -1            251     -0.198479  25 C  d -1      
+   621      0.198479  60 C  d -1            635      0.198479  61 C  d -1      
+   121      0.195594  14 C  d -1            135      0.195594  15 C  d -1      
+
+ Vector  763  Occ=0.000000D+00  E= 2.571310D+00  Symmetry=b3u
+              MO Center= -3.6D-09,  5.4D-09, -3.3D-12, r^2= 3.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278     -1.975388  29 C  s               292     -1.975388  30 C  s         
+   570      1.975388  55 C  s               584      1.975388  56 C  s         
+   264      1.894180  28 N  s               598     -1.894180  57 N  s         
+   308     -1.765499  31 C  py              322      1.765499  32 C  py        
+   544      1.765499  53 C  py              558     -1.765499  54 C  py        
+
+ Vector  764  Occ=0.000000D+00  E= 2.577710D+00  Symmetry=b3g
+              MO Center=  5.9D-09, -5.2D-10,  7.3D-12, r^2= 8.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      0.254531   7 C  d  1             63     -0.254531   8 C  d  1      
+   813     -0.254531  77 C  d  1            827      0.254531  78 C  d  1      
+    17      0.199843   3 C  d  1             31     -0.199843   4 C  d  1      
+   845     -0.199843  81 C  d  1            859      0.199843  82 C  d  1      
+   103     -0.190308  11 N  d -1            769     -0.190308  74 N  d -1      
+
+ Vector  765  Occ=0.000000D+00  E= 2.582930D+00  Symmetry=b1g
+              MO Center= -3.3D-09,  4.9D-09,  2.0D-13, r^2= 3.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   366      2.787628  37 N  s               380     -2.787628  38 N  s         
+   482     -2.787628  47 N  s               496      2.787628  48 N  s         
+   396      2.383595  39 C  py              410      2.383595  40 C  py        
+   456     -2.383595  45 C  py              470     -2.383595  46 C  py        
+   395      2.344065  39 C  px              409     -2.344065  40 C  px        
+
+ Vector  766  Occ=0.000000D+00  E= 2.594798D+00  Symmetry=b2u
+              MO Center=  1.7D-08,  1.4D-09, -8.3D-13, r^2= 4.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      2.181278  42 C  s               438     -2.181278  43 C  s         
+   339     -1.823895  35 C  px              353      1.823895  36 C  px        
+   395     -1.820613  39 C  px              409      1.820613  40 C  px        
+   455      1.820613  45 C  px              469     -1.820613  46 C  px        
+   511      1.823895  49 C  px              525     -1.823895  50 C  px        
+
+ Vector  767  Occ=0.000000D+00  E= 2.608995D+00  Symmetry=b1g
+              MO Center=  6.7D-10,  2.3D-09, -7.1D-13, r^2= 5.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   339      2.860769  35 C  px              353     -2.860769  36 C  px        
+   511      2.860769  49 C  px              525     -2.860769  50 C  px        
+   366     -2.515932  37 N  s               380      2.515932  38 N  s         
+   482      2.515932  47 N  s               496     -2.515932  48 N  s         
+   307      2.318613  31 C  px              321     -2.318613  32 C  px        
+
+ Vector  768  Occ=0.000000D+00  E= 2.612911D+00  Symmetry=b2u
+              MO Center= -3.0D-09,  1.3D-09,  1.5D-13, r^2= 2.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   394      3.718641  39 C  s               408     -3.718641  40 C  s         
+   454      3.718641  45 C  s               468     -3.718641  46 C  s         
+   424     -3.547744  42 C  s               438      3.547744  43 C  s         
+   366      3.403913  37 N  s               380     -3.403913  38 N  s         
+   482      3.403913  47 N  s               496     -3.403913  48 N  s         
+
+ Vector  769  Occ=0.000000D+00  E= 2.613864D+00  Symmetry=b1u
+              MO Center= -1.5D-07,  9.4D-11, -4.5D-13, r^2= 7.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   121      0.284953  14 C  d -1            135     -0.284953  15 C  d -1      
+   737      0.284953  70 C  d -1            751     -0.284953  71 C  d -1      
+   237     -0.279024  24 C  d -1            251      0.279024  25 C  d -1      
+   621     -0.279024  60 C  d -1            635      0.279024  61 C  d -1      
+   183     -0.232790  20 N  d  1            197     -0.232790  21 N  d  1      
+
+ Vector  770  Occ=0.000000D+00  E= 2.613914D+00  Symmetry=b2g
+              MO Center=  1.5D-07,  7.9D-11, -3.9D-13, r^2= 7.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   121      0.285227  14 C  d -1            135     -0.285227  15 C  d -1      
+   737     -0.285227  70 C  d -1            751      0.285227  71 C  d -1      
+   237     -0.278447  24 C  d -1            251      0.278447  25 C  d -1      
+   621      0.278447  60 C  d -1            635     -0.278447  61 C  d -1      
+   183     -0.233564  20 N  d  1            197     -0.233564  21 N  d  1      
+
+ Vector  771  Occ=0.000000D+00  E= 2.624331D+00  Symmetry=au
+              MO Center= -1.5D-09, -8.1D-11,  1.2D-12, r^2= 6.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      0.244358   7 C  d  1             63     -0.244358   8 C  d  1      
+   813      0.244358  77 C  d  1            827     -0.244358  78 C  d  1      
+   345     -0.231238  35 C  d  1            359      0.231238  36 C  d  1      
+   517     -0.231238  49 C  d  1            531      0.231238  50 C  d  1      
+   399     -0.216918  39 C  d -1            413     -0.216918  40 C  d -1      
+
+ Vector  772  Occ=0.000000D+00  E= 2.642332D+00  Symmetry=ag
+              MO Center= -5.6D-09, -2.4D-09,  2.1D-12, r^2= 8.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      2.590689   9 C  s                84      2.590689  10 C  s         
+   778      2.590689  75 C  s               792      2.590689  76 C  s         
+    98     -2.259240  11 N  s               764     -2.259240  74 N  s         
+   176     -1.523546  20 N  s               190     -1.523546  21 N  s         
+   672     -1.523546  64 N  s               686     -1.523546  65 N  s         
+
+ Vector  773  Occ=0.000000D+00  E= 2.643457D+00  Symmetry=b3g
+              MO Center=  2.0D-09,  2.3D-10,  5.6D-13, r^2= 8.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      0.265760   7 C  d  1             63     -0.265760   8 C  d  1      
+   813     -0.265760  77 C  d  1            827      0.265760  78 C  d  1      
+   103     -0.236644  11 N  d -1            769     -0.236644  74 N  d -1      
+   121     -0.196971  14 C  d -1            135     -0.196971  15 C  d -1      
+   737     -0.196971  70 C  d -1            751     -0.196971  71 C  d -1      
+
+ Vector  774  Occ=0.000000D+00  E= 2.643618D+00  Symmetry=b3u
+              MO Center=  8.3D-11, -2.9D-09,  5.4D-13, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      2.403458   9 C  s                84      2.403458  10 C  s         
+   778     -2.403458  75 C  s               792     -2.403458  76 C  s         
+    98     -2.044509  11 N  s               764      2.044509  74 N  s         
+   176     -1.556594  20 N  s               190     -1.556594  21 N  s         
+   672      1.556594  64 N  s               686      1.556594  65 N  s         
+
+ Vector  775  Occ=0.000000D+00  E= 2.647834D+00  Symmetry=au
+              MO Center=  7.1D-10,  3.3D-10,  6.3D-13, r^2= 2.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   431      0.395048  42 C  d  1            445     -0.395048  43 C  d  1      
+   401      0.328507  39 C  d  1            415     -0.328507  40 C  d  1      
+   461      0.328507  45 C  d  1            475     -0.328507  46 C  d  1      
+   373      0.220910  37 N  d  1            387     -0.220910  38 N  d  1      
+   489      0.220910  47 N  d  1            503     -0.220910  48 N  d  1      
+
+ Vector  776  Occ=0.000000D+00  E= 2.663330D+00  Symmetry=au
+              MO Center=  2.7D-09, -1.5D-09,  2.4D-14, r^2= 5.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   183      0.247677  20 N  d  1            197     -0.247677  21 N  d  1      
+   679      0.247677  64 N  d  1            693     -0.247677  65 N  d  1      
+   121     -0.201946  14 C  d -1            135     -0.201946  15 C  d -1      
+   737      0.201946  70 C  d -1            751      0.201946  71 C  d -1      
+   237      0.195231  24 C  d -1            251      0.195231  25 C  d -1      
+
+ Vector  777  Occ=0.000000D+00  E= 2.674470D+00  Symmetry=b1g
+              MO Center=  2.2D-09, -4.7D-10, -2.7D-12, r^2= 8.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      2.455398   3 C  s                24     -2.455398   4 C  s         
+   838     -2.455398  81 C  s               852      2.455398  82 C  s         
+    70     -2.225320   9 C  s                84      2.225320  10 C  s         
+   778      2.225320  75 C  s               792     -2.225320  76 C  s         
+   176      1.906800  20 N  s               190     -1.906800  21 N  s         
+
+ Vector  778  Occ=0.000000D+00  E= 2.674677D+00  Symmetry=b2u
+              MO Center=  1.4D-10, -8.6D-10, -4.2D-13, r^2= 8.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      2.508405   3 C  s                24     -2.508405   4 C  s         
+   838      2.508405  81 C  s               852     -2.508405  82 C  s         
+    70     -2.308076   9 C  s                84      2.308076  10 C  s         
+   778     -2.308076  75 C  s               792      2.308076  76 C  s         
+   424     -1.811608  42 C  s               438      1.811608  43 C  s         
+
+ Vector  779  Occ=0.000000D+00  E= 2.683323D+00  Symmetry=b3u
+              MO Center= -8.1D-08, -2.7D-08,  4.1D-12, r^2= 5.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204     -2.359296  22 C  s               218     -2.359296  23 C  s         
+   644      2.359296  62 C  s               658      2.359296  63 C  s         
+   144      2.203481  16 C  s               158      2.203481  17 C  s         
+   704     -2.203481  68 C  s               718     -2.203481  69 C  s         
+   264     -2.095468  28 N  s               598      2.095468  57 N  s         
+
+ Vector  780  Occ=0.000000D+00  E= 2.685833D+00  Symmetry=b3g
+              MO Center= -2.3D-09, -9.2D-10,  8.6D-12, r^2= 3.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   239      0.266813  24 C  d  1            253     -0.266813  25 C  d  1      
+   623     -0.266813  60 C  d  1            637      0.266813  61 C  d  1      
+   401     -0.237834  39 C  d  1            415      0.237834  40 C  d  1      
+   461      0.237834  45 C  d  1            475     -0.237834  46 C  d  1      
+   283     -0.204040  29 C  d -1            297     -0.204040  30 C  d -1      
+
+ Vector  781  Occ=0.000000D+00  E= 2.686970D+00  Symmetry=ag
+              MO Center=  8.1D-08, -2.0D-09, -1.0D-13, r^2= 5.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      2.517026  28 N  s               598      2.517026  57 N  s         
+   204      2.372340  22 C  s               218      2.372340  23 C  s         
+   644      2.372340  62 C  s               658      2.372340  63 C  s         
+   144     -2.211039  16 C  s               158     -2.211039  17 C  s         
+   704     -2.211039  68 C  s               718     -2.211039  69 C  s         
+
+ Vector  782  Occ=0.000000D+00  E= 2.688067D+00  Symmetry=b2u
+              MO Center= -1.8D-09, -4.5D-10, -8.6D-12, r^2= 3.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      4.349199  42 C  s               438     -4.349199  43 C  s         
+   340     -3.479486  35 C  py              354     -3.479486  36 C  py        
+   366     -3.470905  37 N  s               380      3.470905  38 N  s         
+   482     -3.470905  47 N  s               496      3.470905  48 N  s         
+   512     -3.479486  49 C  py              526     -3.479486  50 C  py        
+
+ Vector  783  Occ=0.000000D+00  E= 2.688093D+00  Symmetry=b1g
+              MO Center= -3.1D-10,  2.4D-08, -1.3D-12, r^2= 4.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      3.295600  29 C  s               292     -3.295600  30 C  s         
+   570     -3.295600  55 C  s               584      3.295600  56 C  s         
+   340     -2.541207  35 C  py              354     -2.541207  36 C  py        
+   512      2.541207  49 C  py              526      2.541207  50 C  py        
+   144      2.282498  16 C  s               158     -2.282498  17 C  s         
+
+ Vector  784  Occ=0.000000D+00  E= 2.703025D+00  Symmetry=b3g
+              MO Center=  1.0D-09, -8.7D-11,  1.8D-13, r^2= 3.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   345      0.318171  35 C  d  1            359     -0.318171  36 C  d  1      
+   517     -0.318171  49 C  d  1            531      0.318171  50 C  d  1      
+   269      0.316126  28 N  d -1            603      0.316126  57 N  d -1      
+   313      0.294630  31 C  d  1            327     -0.294630  32 C  d  1      
+   549     -0.294630  53 C  d  1            563      0.294630  54 C  d  1      
+
+ Vector  785  Occ=0.000000D+00  E= 2.716575D+00  Symmetry=au
+              MO Center= -9.7D-09, -1.5D-09,  1.8D-13, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   103      0.254599  11 N  d -1            769     -0.254599  74 N  d -1      
+   269     -0.227321  28 N  d -1            603      0.227321  57 N  d -1      
+   431      0.218056  42 C  d  1            445     -0.218056  43 C  d  1      
+    47      0.206879   7 C  d -1             61      0.206879   8 C  d -1      
+   811     -0.206879  77 C  d -1            825     -0.206879  78 C  d -1      
+
+ Vector  786  Occ=0.000000D+00  E= 2.732629D+00  Symmetry=b3g
+              MO Center= -4.5D-09, -3.5D-09, -1.2D-11, r^2= 9.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   103      0.307666  11 N  d -1            769      0.307666  74 N  d -1      
+   123      0.293138  14 C  d  1            137     -0.293138  15 C  d  1      
+   739     -0.293138  70 C  d  1            753      0.293138  71 C  d  1      
+    47      0.256892   7 C  d -1             61      0.256892   8 C  d -1      
+   811      0.256892  77 C  d -1            825      0.256892  78 C  d -1      
+
+ Vector  787  Occ=0.000000D+00  E= 2.732721D+00  Symmetry=b2u
+              MO Center= -2.4D-08,  2.6D-08,  1.0D-11, r^2= 3.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      3.136136  29 C  s               292     -3.136136  30 C  s         
+   570      3.136136  55 C  s               584     -3.136136  56 C  s         
+   394      2.097108  39 C  s               408     -2.097108  40 C  s         
+   454      2.097108  45 C  s               468     -2.097108  46 C  s         
+   233     -2.021163  24 C  px              247      2.021163  25 C  px        
+
+ Vector  788  Occ=0.000000D+00  E= 2.738719D+00  Symmetry=au
+              MO Center=  1.2D-08,  3.9D-11, -3.6D-13, r^2= 6.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   123      0.235873  14 C  d  1            137     -0.235873  15 C  d  1      
+   739      0.235873  70 C  d  1            753     -0.235873  71 C  d  1      
+   103      0.233535  11 N  d -1            769     -0.233535  74 N  d -1      
+   269      0.226820  28 N  d -1            603     -0.226820  57 N  d -1      
+   239     -0.212183  24 C  d  1            253      0.212183  25 C  d  1      
+
+ Vector  789  Occ=0.000000D+00  E= 2.739213D+00  Symmetry=ag
+              MO Center=  3.4D-09, -2.3D-08, -5.1D-13, r^2= 2.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      1.773166  29 C  s               292      1.773165  30 C  s         
+   570      1.773166  55 C  s               584      1.773165  56 C  s         
+   306     -1.602317  31 C  s               320     -1.602317  32 C  s         
+   542     -1.602317  53 C  s               556     -1.602317  54 C  s         
+   366      1.301559  37 N  s               380      1.301559  38 N  s         
+
+ Vector  790  Occ=0.000000D+00  E= 2.745634D+00  Symmetry=b1u
+              MO Center=  1.5D-12,  2.9D-09,  1.0D-13, r^2= 8.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.324212   7 C  d -1             61     -0.324212   8 C  d -1      
+   811      0.324212  77 C  d -1            825     -0.324212  78 C  d -1      
+   105     -0.288463  11 N  d  1            771      0.288463  74 N  d  1      
+   123      0.247804  14 C  d  1            137      0.247804  15 C  d  1      
+   739     -0.247804  70 C  d  1            753     -0.247804  71 C  d  1      
+
+ Vector  791  Occ=0.000000D+00  E= 2.745789D+00  Symmetry=b2g
+              MO Center= -5.2D-11,  1.7D-09,  8.3D-14, r^2= 8.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.327202   7 C  d -1             61     -0.327202   8 C  d -1      
+   811     -0.327202  77 C  d -1            825      0.327202  78 C  d -1      
+   105     -0.291073  11 N  d  1            771     -0.291073  74 N  d  1      
+   123      0.250835  14 C  d  1            137      0.250835  15 C  d  1      
+   739      0.250835  70 C  d  1            753      0.250835  71 C  d  1      
+
+ Vector  792  Occ=0.000000D+00  E= 2.758982D+00  Symmetry=b1u
+              MO Center=  3.1D-07,  1.3D-09, -1.2D-12, r^2= 5.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   311      0.321868  31 C  d -1            325     -0.321868  32 C  d -1      
+   547      0.321868  53 C  d -1            561     -0.321868  54 C  d -1      
+   239     -0.265623  24 C  d  1            253     -0.265623  25 C  d  1      
+   623      0.265623  60 C  d  1            637      0.265623  61 C  d  1      
+   271      0.263042  28 N  d  1            605     -0.263042  57 N  d  1      
+
+ Vector  793  Occ=0.000000D+00  E= 2.759298D+00  Symmetry=b2g
+              MO Center= -3.1D-07,  2.0D-11, -3.9D-12, r^2= 5.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   311      0.324917  31 C  d -1            325     -0.324917  32 C  d -1      
+   547     -0.324917  53 C  d -1            561      0.324917  54 C  d -1      
+   239     -0.266551  24 C  d  1            253     -0.266551  25 C  d  1      
+   271      0.265424  28 N  d  1            605      0.265424  57 N  d  1      
+   623     -0.266551  60 C  d  1            637     -0.266551  61 C  d  1      
+
+ Vector  794  Occ=0.000000D+00  E= 2.769136D+00  Symmetry=ag
+              MO Center= -2.4D-09, -1.4D-09,  1.1D-12, r^2= 1.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      2.588864  42 C  s               438      2.588864  43 C  s         
+   366     -2.331144  37 N  s               380     -2.331144  38 N  s         
+   482     -2.331144  47 N  s               496     -2.331144  48 N  s         
+   264     -2.242132  28 N  s               598     -2.242132  57 N  s         
+   338      1.583532  35 C  s               352      1.583532  36 C  s         
+
+ Vector  795  Occ=0.000000D+00  E= 2.769921D+00  Symmetry=b3u
+              MO Center=  4.3D-10, -6.0D-11,  2.9D-11, r^2= 2.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   366      3.078773  37 N  s               380      3.078773  38 N  s         
+   482     -3.078773  47 N  s               496     -3.078773  48 N  s         
+   264      2.145055  28 N  s               598     -2.145055  57 N  s         
+   394     -1.672516  39 C  s               408     -1.672516  40 C  s         
+   454      1.672516  45 C  s               468      1.672516  46 C  s         
+
+ Vector  796  Occ=0.000000D+00  E= 2.785380D+00  Symmetry=b1g
+              MO Center=  3.3D-08,  8.1D-10, -9.8D-13, r^2= 2.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396      4.450544  39 C  py              410      4.450544  40 C  py        
+   456     -4.450544  45 C  py              470     -4.450544  46 C  py        
+   366      3.358138  37 N  s               380     -3.358138  38 N  s         
+   482     -3.358138  47 N  s               496      3.358138  48 N  s         
+   339     -3.049458  35 C  px              353      3.049458  36 C  px        
+
+ Vector  797  Occ=0.000000D+00  E= 2.828932D+00  Symmetry=ag
+              MO Center= -2.6D-07, -5.0D-09, -5.0D-13, r^2= 6.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      3.200870  11 N  s               764      3.200870  74 N  s         
+   176     -2.733791  20 N  s               190     -2.733791  21 N  s         
+   672     -2.733791  64 N  s               686     -2.733791  65 N  s         
+   264      2.132209  28 N  s               598      2.132209  57 N  s         
+   424      1.328436  42 C  s               438      1.328436  43 C  s         
+
+ Vector  798  Occ=0.000000D+00  E= 2.831117D+00  Symmetry=b3u
+              MO Center=  2.4D-07, -4.8D-09,  2.4D-11, r^2= 6.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      3.147839  11 N  s               764     -3.147839  74 N  s         
+   176     -2.794106  20 N  s               190     -2.794106  21 N  s         
+   672      2.794106  64 N  s               686      2.794106  65 N  s         
+   264      1.674154  28 N  s               598     -1.674154  57 N  s         
+   366     -1.494734  37 N  s               380     -1.494734  38 N  s         
+
+ Vector  799  Occ=0.000000D+00  E= 2.831828D+00  Symmetry=b3g
+              MO Center=  1.0D-09,  1.5D-10,  3.0D-13, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   373      0.378734  37 N  d  1            387     -0.378734  38 N  d  1      
+   489     -0.378734  47 N  d  1            503      0.378734  48 N  d  1      
+   343      0.346268  35 C  d -1            357      0.346268  36 C  d -1      
+   515      0.346268  49 C  d -1            529      0.346268  50 C  d -1      
+   345      0.266093  35 C  d  1            359     -0.266093  36 C  d  1      
+
+ Vector  800  Occ=0.000000D+00  E= 2.835844D+00  Symmetry=b1g
+              MO Center=  1.4D-10,  1.0D-09,  2.7D-13, r^2= 1.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338      3.666411  35 C  s               352     -3.666411  36 C  s         
+   510     -3.666411  49 C  s               524      3.666411  50 C  s         
+   340      2.678720  35 C  py              354      2.678720  36 C  py        
+   512     -2.678720  49 C  py              526     -2.678720  50 C  py        
+   278     -1.603708  29 C  s               292      1.603708  30 C  s         
+
+ Vector  801  Occ=0.000000D+00  E= 2.847895D+00  Symmetry=b3u
+              MO Center= -2.6D-07, -1.0D-09,  7.2D-12, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      2.754784  16 C  s               158      2.754784  17 C  s         
+   704     -2.754784  68 C  s               718     -2.754784  69 C  s         
+   204     -2.550451  22 C  s               218     -2.550451  23 C  s         
+   644      2.550451  62 C  s               658      2.550451  63 C  s         
+   264      2.018380  28 N  s               598     -2.018380  57 N  s         
+
+ Vector  802  Occ=0.000000D+00  E= 2.850310D+00  Symmetry=ag
+              MO Center=  2.6D-07, -4.9D-09, -8.7D-13, r^2= 6.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      2.826922  16 C  s               158      2.826922  17 C  s         
+   704      2.826922  68 C  s               718      2.826922  69 C  s         
+   204     -2.784427  22 C  s               218     -2.784427  23 C  s         
+   644     -2.784427  62 C  s               658     -2.784427  63 C  s         
+    98     -2.097012  11 N  s               764     -2.097012  74 N  s         
+
+ Vector  803  Occ=0.000000D+00  E= 2.858346D+00  Symmetry=au
+              MO Center= -1.3D-09,  1.4D-10,  7.6D-14, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   399     -0.341914  39 C  d -1            413     -0.341914  40 C  d -1      
+   459      0.341914  45 C  d -1            473      0.341914  46 C  d -1      
+   373      0.328870  37 N  d  1            387     -0.328870  38 N  d  1      
+   489      0.328870  47 N  d  1            503     -0.328870  48 N  d  1      
+   343      0.291608  35 C  d -1            357      0.291608  36 C  d -1      
+
+ Vector  804  Occ=0.000000D+00  E= 2.858366D+00  Symmetry=b3u
+              MO Center=  1.2D-08, -3.8D-10, -6.0D-12, r^2= 4.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306      1.537783  31 C  s               320      1.537783  32 C  s         
+   542     -1.537783  53 C  s               556     -1.537783  54 C  s         
+   204      1.476278  22 C  s               218      1.476278  23 C  s         
+   644     -1.476278  62 C  s               658     -1.476278  63 C  s         
+    98      1.343121  11 N  s               764     -1.343121  74 N  s         
+
+ Vector  805  Occ=0.000000D+00  E= 2.865889D+00  Symmetry=b2u
+              MO Center= -3.2D-07, -2.4D-09, -1.0D-13, r^2= 8.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      3.950914   3 C  s                24     -3.950914   4 C  s         
+   838      3.950914  81 C  s               852     -3.950914  82 C  s         
+   338      2.475002  35 C  s               352     -2.475002  36 C  s         
+   510      2.475002  49 C  s               524     -2.475002  50 C  s         
+   116      2.091637  14 C  s               130     -2.091637  15 C  s         
+
+ Vector  806  Occ=0.000000D+00  E= 2.868598D+00  Symmetry=b1g
+              MO Center=  3.1D-07,  1.6D-09,  1.2D-12, r^2= 8.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      3.959319   3 C  s                24     -3.959319   4 C  s         
+   838     -3.959319  81 C  s               852      3.959319  82 C  s         
+   338      2.188994  35 C  s               352     -2.188994  36 C  s         
+   510     -2.188994  49 C  s               524      2.188994  50 C  s         
+   116      2.079375  14 C  s               130     -2.079375  15 C  s         
+
+ Vector  807  Occ=0.000000D+00  E= 2.882564D+00  Symmetry=ag
+              MO Center= -8.1D-08,  3.1D-08,  1.1D-14, r^2= 8.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204      1.605482  22 C  s               218      1.605483  23 C  s         
+   644      1.605482  62 C  s               658      1.605482  63 C  s         
+   144     -1.152053  16 C  s               158     -1.152053  17 C  s         
+   704     -1.152053  68 C  s               718     -1.152053  69 C  s         
+   232     -1.006605  24 C  s               246     -1.006605  25 C  s         
+
+ Vector  808  Occ=0.000000D+00  E= 2.886278D+00  Symmetry=b3u
+              MO Center=  9.4D-08,  7.2D-09, -3.3D-13, r^2= 7.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204     -1.891719  22 C  s               218     -1.891719  23 C  s         
+   644      1.891719  62 C  s               658      1.891719  63 C  s         
+   144      1.774668  16 C  s               158      1.774668  17 C  s         
+   704     -1.774668  68 C  s               718     -1.774668  69 C  s         
+   145      0.771477  16 C  px              159      0.771477  17 C  px        
+
+ Vector  809  Occ=0.000000D+00  E= 2.886827D+00  Symmetry=b2u
+              MO Center= -2.0D-07, -2.2D-08,  2.7D-13, r^2= 7.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      2.660800  16 C  s               158     -2.660800  17 C  s         
+   704      2.660800  68 C  s               718     -2.660800  69 C  s         
+   204     -2.538767  22 C  s               218      2.538767  23 C  s         
+   644     -2.538767  62 C  s               658      2.538767  63 C  s         
+   338     -2.066624  35 C  s               352      2.066624  36 C  s         
+
+ Vector  810  Occ=0.000000D+00  E= 2.894358D+00  Symmetry=ag
+              MO Center= -4.8D-08, -2.9D-09,  2.9D-13, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      1.984012  16 C  s               158      1.984012  17 C  s         
+   704      1.984012  68 C  s               718      1.984012  69 C  s         
+   204     -1.559380  22 C  s               218     -1.559380  23 C  s         
+   644     -1.559380  62 C  s               658     -1.559380  63 C  s         
+   278      1.502614  29 C  s               292      1.502614  30 C  s         
+
+ Vector  811  Occ=0.000000D+00  E= 2.895846D+00  Symmetry=b1g
+              MO Center=  1.8D-07, -5.1D-09,  2.5D-12, r^2= 7.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      2.451392  16 C  s               158     -2.451392  17 C  s         
+   704     -2.451392  68 C  s               718      2.451392  69 C  s         
+   204     -2.225689  22 C  s               218      2.225689  23 C  s         
+   644      2.225689  62 C  s               658     -2.225689  63 C  s         
+   278      2.034975  29 C  s               292     -2.034975  30 C  s         
+
+ Vector  812  Occ=0.000000D+00  E= 2.907910D+00  Symmetry=b3u
+              MO Center=  4.2D-08,  2.4D-09,  2.0D-12, r^2= 5.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      2.135632  29 C  s               292      2.135632  30 C  s         
+   570     -2.135632  55 C  s               584     -2.135632  56 C  s         
+   306     -1.804314  31 C  s               320     -1.804314  32 C  s         
+   542      1.804314  53 C  s               556      1.804314  54 C  s         
+   144      1.453156  16 C  s               158      1.453156  17 C  s         
+
+ Vector  813  Occ=0.000000D+00  E= 2.918082D+00  Symmetry=b1g
+              MO Center=  5.5D-08, -8.0D-10,  5.2D-13, r^2= 3.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   394      2.867592  39 C  s               408     -2.867592  40 C  s         
+   454     -2.867592  45 C  s               468      2.867592  46 C  s         
+   396      2.329562  39 C  py              410      2.329562  40 C  py        
+   456     -2.329562  45 C  py              470     -2.329562  46 C  py        
+    10     -1.999171   3 C  s                24      1.999171   4 C  s         
+
+ Vector  814  Occ=0.000000D+00  E= 2.927052D+00  Symmetry=ag
+              MO Center=  1.8D-08, -4.3D-10, -1.8D-12, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      6.298133  42 C  s               438      6.298133  43 C  s         
+   394     -3.872545  39 C  s               408     -3.872545  40 C  s         
+   454     -3.872545  45 C  s               468     -3.872545  46 C  s         
+   426      2.462828  42 C  py              440     -2.462828  43 C  py        
+   395     -1.736979  39 C  px              409     -1.736979  40 C  px        
+
+ Vector  815  Occ=0.000000D+00  E= 2.928599D+00  Symmetry=b2u
+              MO Center= -1.5D-08,  9.5D-09, -1.4D-13, r^2= 8.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      3.142586   3 C  s                24     -3.142586   4 C  s         
+   838      3.142586  81 C  s               852     -3.142586  82 C  s         
+    42     -2.481795   7 C  s                56      2.481795   8 C  s         
+   806     -2.481795  77 C  s               820      2.481795  78 C  s         
+   232     -1.847420  24 C  s               246      1.847420  25 C  s         
+
+ Vector  816  Occ=0.000000D+00  E= 2.941607D+00  Symmetry=b2u
+              MO Center=  4.5D-09, -6.2D-10,  2.4D-13, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424     -2.761398  42 C  s               438      2.761398  43 C  s         
+   306      2.741194  31 C  s               320     -2.741194  32 C  s         
+   542      2.741194  53 C  s               556     -2.741194  54 C  s         
+   338     -2.452977  35 C  s               352      2.452977  36 C  s         
+   510     -2.452977  49 C  s               524      2.452977  50 C  s         
+
+ Vector  817  Occ=0.000000D+00  E= 2.944204D+00  Symmetry=b1g
+              MO Center= -3.9D-08,  1.3D-09,  3.8D-13, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      2.995250   3 C  s                24     -2.995250   4 C  s         
+   838     -2.995250  81 C  s               852      2.995250  82 C  s         
+    42     -2.844633   7 C  s                56      2.844633   8 C  s         
+   806      2.844633  77 C  s               820     -2.844633  78 C  s         
+   232     -2.072938  24 C  s               246      2.072938  25 C  s         
+
+ Vector  818  Occ=0.000000D+00  E= 2.946319D+00  Symmetry=b3u
+              MO Center= -1.5D-08, -2.3D-09, -2.5D-12, r^2= 8.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      3.060053   9 C  s                84      3.060053  10 C  s         
+   778     -3.060053  75 C  s               792     -3.060053  76 C  s         
+    42     -2.611002   7 C  s                56     -2.611002   8 C  s         
+   806      2.611002  77 C  s               820      2.611002  78 C  s         
+   116     -2.473889  14 C  s               130     -2.473889  15 C  s         
+
+ Vector  819  Occ=0.000000D+00  E= 2.946516D+00  Symmetry=ag
+              MO Center=  1.5D-09, -7.0D-09,  2.6D-13, r^2= 9.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      3.077266   9 C  s                84      3.077266  10 C  s         
+   778      3.077266  75 C  s               792      3.077266  76 C  s         
+    42     -2.688478   7 C  s                56     -2.688478   8 C  s         
+   806     -2.688478  77 C  s               820     -2.688478  78 C  s         
+   116     -2.370881  14 C  s               130     -2.370881  15 C  s         
+
+ Vector  820  Occ=0.000000D+00  E= 2.946766D+00  Symmetry=b1g
+              MO Center=  1.7D-08, -1.7D-10,  8.2D-13, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338      1.351861  35 C  s               352     -1.351861  36 C  s         
+   510     -1.351861  49 C  s               524      1.351861  50 C  s         
+   306     -1.297467  31 C  s               320      1.297467  32 C  s         
+   542      1.297467  53 C  s               556     -1.297467  54 C  s         
+   100     -1.240605  11 N  py              766      1.240605  74 N  py        
+
+ Vector  821  Occ=0.000000D+00  E= 2.951254D+00  Symmetry=b2u
+              MO Center= -2.2D-09, -1.2D-09,  2.8D-13, r^2= 8.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      3.414959  42 C  s               438     -3.414959  43 C  s         
+   338      2.801640  35 C  s               352     -2.801640  36 C  s         
+   510      2.801640  49 C  s               524     -2.801640  50 C  s         
+   394     -2.194460  39 C  s               408      2.194460  40 C  s         
+   454     -2.194460  45 C  s               468      2.194460  46 C  s         
+
+ Vector  822  Occ=0.000000D+00  E= 2.977124D+00  Symmetry=b2u
+              MO Center= -4.0D-08,  1.2D-09,  3.2D-13, r^2= 3.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338      3.651616  35 C  s               352     -3.651616  36 C  s         
+   510      3.651616  49 C  s               524     -3.651616  50 C  s         
+   340      3.620904  35 C  py              354      3.620904  36 C  py        
+   512      3.620904  49 C  py              526      3.620904  50 C  py        
+   394     -3.575031  39 C  s               408      3.575031  40 C  s         
+
+ Vector  823  Occ=0.000000D+00  E= 2.978735D+00  Symmetry=b1g
+              MO Center= -2.5D-09,  1.7D-09,  1.3D-14, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278     -2.097177  29 C  s               292      2.097177  30 C  s         
+   570      2.097177  55 C  s               584     -2.097177  56 C  s         
+   232      2.020308  24 C  s               246     -2.020308  25 C  s         
+   616     -2.020308  60 C  s               630      2.020308  61 C  s         
+    70      1.778020   9 C  s                84     -1.778020  10 C  s         
+
+ Vector  824  Occ=0.000000D+00  E= 2.984575D+00  Symmetry=b3u
+              MO Center= -2.9D-10, -5.8D-10, -8.0D-14, r^2= 7.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      2.135173  11 N  s               306     -2.143977  31 C  s         
+   320     -2.143977  32 C  s               542      2.143977  53 C  s         
+   556      2.143977  54 C  s               764     -2.135173  74 N  s         
+   176      1.705927  20 N  s               190      1.705927  21 N  s         
+   672     -1.705927  64 N  s               686     -1.705927  65 N  s         
+
+ Vector  825  Occ=0.000000D+00  E= 2.985566D+00  Symmetry=ag
+              MO Center= -3.4D-10,  1.8D-09,  7.1D-13, r^2= 8.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      2.195263  11 N  s               764      2.195263  74 N  s         
+   204     -1.584652  22 C  s               218     -1.584652  23 C  s         
+   644     -1.584652  62 C  s               658     -1.584652  63 C  s         
+   176      1.469443  20 N  s               190      1.469443  21 N  s         
+   672      1.469443  64 N  s               686      1.469443  65 N  s         
+
+ Vector  826  Occ=0.000000D+00  E= 2.987502D+00  Symmetry=b3u
+              MO Center=  8.3D-08,  2.6D-09, -7.2D-12, r^2= 5.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      2.466799  28 N  s               598     -2.466799  57 N  s         
+   232     -2.231967  24 C  s               246     -2.231967  25 C  s         
+   616      2.231967  60 C  s               630      2.231967  61 C  s         
+   278      2.217345  29 C  s               292      2.217345  30 C  s         
+   570     -2.217346  55 C  s               584     -2.217346  56 C  s         
+
+ Vector  827  Occ=0.000000D+00  E= 2.987887D+00  Symmetry=b2u
+              MO Center= -9.7D-10,  1.7D-09, -5.1D-14, r^2= 7.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338     -2.870434  35 C  s               352      2.870434  36 C  s         
+   510     -2.870434  49 C  s               524      2.870434  50 C  s         
+   232     -2.791952  24 C  s               246      2.791952  25 C  s         
+   616     -2.791952  60 C  s               630      2.791952  61 C  s         
+   116      2.731916  14 C  s               130     -2.731916  15 C  s         
+
+ Vector  828  Occ=0.000000D+00  E= 2.995294D+00  Symmetry=ag
+              MO Center= -8.2D-08,  5.4D-10, -3.5D-13, r^2= 4.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      2.964625  28 N  s               598      2.964625  57 N  s         
+   278      2.767189  29 C  s               292      2.767189  30 C  s         
+   570      2.767189  55 C  s               584      2.767189  56 C  s         
+   306     -2.608448  31 C  s               320     -2.608448  32 C  s         
+   542     -2.608448  53 C  s               556     -2.608448  54 C  s         
+
+ Vector  829  Occ=0.000000D+00  E= 2.999511D+00  Symmetry=b1g
+              MO Center= -9.5D-09,  3.5D-10,  3.6D-14, r^2= 4.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338      4.816304  35 C  s               352     -4.816304  36 C  s         
+   510     -4.816304  49 C  s               524      4.816304  50 C  s         
+   306     -2.543578  31 C  s               320      2.543579  32 C  s         
+   542      2.543579  53 C  s               556     -2.543578  54 C  s         
+   339     -2.384247  35 C  px              353      2.384247  36 C  px        
+
+ Vector  830  Occ=0.000000D+00  E= 3.019955D+00  Symmetry=b1g
+              MO Center= -8.6D-08,  6.6D-10, -4.5D-14, r^2= 8.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      3.166899   3 C  s                24     -3.166899   4 C  s         
+   838     -3.166899  81 C  s               852      3.166899  82 C  s         
+    42     -1.933092   7 C  s                56      1.933092   8 C  s         
+   806      1.933092  77 C  s               820     -1.933092  78 C  s         
+   176      1.825978  20 N  s               190     -1.825978  21 N  s         
+
+ Vector  831  Occ=0.000000D+00  E= 3.022427D+00  Symmetry=b2u
+              MO Center=  1.3D-07, -8.6D-12,  1.2D-13, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      2.858301   3 C  s                24     -2.858301   4 C  s         
+   838      2.858302  81 C  s               852     -2.858302  82 C  s         
+   394     -1.965950  39 C  s               408      1.965950  40 C  s         
+   454     -1.965950  45 C  s               468      1.965950  46 C  s         
+   424      1.847880  42 C  s               438     -1.847880  43 C  s         
+
+ Vector  832  Occ=0.000000D+00  E= 3.045453D+00  Symmetry=b3u
+              MO Center= -5.5D-10, -4.8D-10,  2.9D-11, r^2= 2.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   232      1.572843  24 C  s               246      1.572843  25 C  s         
+   616     -1.572843  60 C  s               630     -1.572843  61 C  s         
+   264     -1.477275  28 N  s               598      1.477275  57 N  s         
+   144      1.204728  16 C  s               158      1.204728  17 C  s         
+   704     -1.204728  68 C  s               718     -1.204728  69 C  s         
+
+ Vector  833  Occ=0.000000D+00  E= 3.085609D+00  Symmetry=ag
+              MO Center= -1.1D-08,  3.2D-09, -9.6D-14, r^2= 6.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144     -1.868002  16 C  s               158     -1.868002  17 C  s         
+   704     -1.868002  68 C  s               718     -1.868002  69 C  s         
+   204      1.788909  22 C  s               218      1.788909  23 C  s         
+   644      1.788909  62 C  s               658      1.788909  63 C  s         
+   116      1.738714  14 C  s               130      1.738714  15 C  s         
+
+ Vector  834  Occ=0.000000D+00  E= 3.093008D+00  Symmetry=ag
+              MO Center= -9.6D-09,  9.6D-10,  4.1D-13, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      1.628370  42 C  s               438      1.628370  43 C  s         
+   306     -1.235001  31 C  s               320     -1.235001  32 C  s         
+   542     -1.235001  53 C  s               556     -1.235001  54 C  s         
+   339     -1.031689  35 C  px              353     -1.031689  36 C  px        
+   511      1.031689  49 C  px              525      1.031689  50 C  px        
+
+ Vector  835  Occ=0.000000D+00  E= 3.100520D+00  Symmetry=b3u
+              MO Center=  7.4D-09,  1.8D-09, -5.2D-12, r^2= 5.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204      1.494446  22 C  s               218      1.494446  23 C  s         
+   644     -1.494446  62 C  s               658     -1.494446  63 C  s         
+   144     -1.479286  16 C  s               158     -1.479286  17 C  s         
+   704      1.479286  68 C  s               718      1.479286  69 C  s         
+   116      1.398752  14 C  s               130      1.398752  15 C  s         
+
+ Vector  836  Occ=0.000000D+00  E= 3.118266D+00  Symmetry=b2u
+              MO Center= -1.5D-08, -3.1D-09, -8.0D-14, r^2= 6.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      3.399064  42 C  s               438     -3.399064  43 C  s         
+   394     -2.386151  39 C  s               408      2.386151  40 C  s         
+   454     -2.386151  45 C  s               468      2.386151  46 C  s         
+   338     -1.953879  35 C  s               352      1.953879  36 C  s         
+   510     -1.953879  49 C  s               524      1.953879  50 C  s         
+
+ Vector  837  Occ=0.000000D+00  E= 3.125695D+00  Symmetry=b1g
+              MO Center=  3.5D-08, -2.0D-09, -4.6D-13, r^2= 7.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338      2.532190  35 C  s               352     -2.532190  36 C  s         
+   510     -2.532190  49 C  s               524      2.532190  50 C  s         
+   306     -1.694611  31 C  s               320      1.694611  32 C  s         
+   396     -1.694591  39 C  py              410     -1.694591  40 C  py        
+   456      1.694591  45 C  py              470      1.694591  46 C  py        
+
+ Vector  838  Occ=0.000000D+00  E= 3.137463D+00  Symmetry=ag
+              MO Center= -2.3D-08,  5.0D-09, -4.9D-13, r^2= 4.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      1.369646  29 C  s               292      1.369646  30 C  s         
+   570      1.369646  55 C  s               584      1.369646  56 C  s         
+   338      1.198744  35 C  s               352      1.198744  36 C  s         
+   510      1.198744  49 C  s               524      1.198744  50 C  s         
+   306     -1.176968  31 C  s               320     -1.176968  32 C  s         
+
+ Vector  839  Occ=0.000000D+00  E= 3.144065D+00  Symmetry=b2u
+              MO Center=  2.6D-10, -7.3D-09, -2.6D-13, r^2= 8.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      2.963489  42 C  s               438     -2.963489  43 C  s         
+    70     -2.031864   9 C  s                84      2.031864  10 C  s         
+   778     -2.031864  75 C  s               792      2.031864  76 C  s         
+   394     -2.000588  39 C  s               408      2.000588  40 C  s         
+   454     -2.000588  45 C  s               468      2.000588  46 C  s         
+
+ Vector  840  Occ=0.000000D+00  E= 3.144382D+00  Symmetry=b3u
+              MO Center=  3.0D-08,  7.7D-10,  4.1D-13, r^2= 4.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      1.486645  29 C  s               292      1.486645  30 C  s         
+   570     -1.486645  55 C  s               584     -1.486645  56 C  s         
+   306     -1.254517  31 C  s               320     -1.254517  32 C  s         
+   542      1.254517  53 C  s               556      1.254517  54 C  s         
+   338      1.052169  35 C  s               352      1.052169  36 C  s         
+
+ Vector  841  Occ=0.000000D+00  E= 3.147127D+00  Symmetry=b1g
+              MO Center=  7.0D-10, -2.8D-09,  4.5D-13, r^2= 9.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      1.857031   9 C  s                84     -1.857031  10 C  s         
+   778     -1.857031  75 C  s               792      1.857031  76 C  s         
+    42     -1.228857   7 C  s                56      1.228857   8 C  s         
+   806      1.228857  77 C  s               820     -1.228857  78 C  s         
+   204      1.218845  22 C  s               218     -1.218845  23 C  s         
+
+ Vector  842  Occ=0.000000D+00  E= 3.159407D+00  Symmetry=b2u
+              MO Center= -1.3D-09, -1.1D-10, -2.8D-13, r^2= 5.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      5.506637  42 C  s               438     -5.506637  43 C  s         
+   394     -4.213054  39 C  s               408      4.213054  40 C  s         
+   454     -4.213054  45 C  s               468      4.213054  46 C  s         
+   338     -2.657101  35 C  s               352      2.657101  36 C  s         
+   510     -2.657101  49 C  s               524      2.657101  50 C  s         
+
+ Vector  843  Occ=0.000000D+00  E= 3.171937D+00  Symmetry=b1g
+              MO Center= -2.6D-08,  9.1D-10, -1.5D-14, r^2= 3.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338      3.734357  35 C  s               352     -3.734357  36 C  s         
+   510     -3.734357  49 C  s               524      3.734357  50 C  s         
+   339     -3.091506  35 C  px              353      3.091506  36 C  px        
+   511     -3.091506  49 C  px              525      3.091506  50 C  px        
+   306     -2.734221  31 C  s               320      2.734221  32 C  s         
+
+ Vector  844  Occ=0.000000D+00  E= 3.186717D+00  Symmetry=b2u
+              MO Center= -1.4D-07, -1.5D-09, -1.9D-13, r^2= 3.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   394      5.645090  39 C  s               408     -5.645090  40 C  s         
+   454      5.645089  45 C  s               468     -5.645089  46 C  s         
+   424     -5.437777  42 C  s               438      5.437777  43 C  s         
+   426     -2.890610  42 C  py              440     -2.890610  43 C  py        
+   338      2.712155  35 C  s               352     -2.712155  36 C  s         
+
+ Vector  845  Occ=0.000000D+00  E= 3.192353D+00  Symmetry=b1g
+              MO Center=  1.5D-07, -2.6D-09, -1.0D-12, r^2= 5.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   340      2.583608  35 C  py              354      2.583608  36 C  py        
+   396     -2.582609  39 C  py              410     -2.582609  40 C  py        
+   456      2.582609  45 C  py              470      2.582609  46 C  py        
+   512     -2.583608  49 C  py              526     -2.583608  50 C  py        
+   338      2.547400  35 C  s               352     -2.547400  36 C  s         
+
+ Vector  846  Occ=0.000000D+00  E= 3.215633D+00  Symmetry=ag
+              MO Center= -1.3D-07,  2.3D-09, -5.6D-16, r^2= 8.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      0.896834   9 C  s                84      0.896834  10 C  s         
+   778      0.896834  75 C  s               792      0.896834  76 C  s         
+   116     -0.693815  14 C  s               130     -0.693815  15 C  s         
+   732     -0.693815  70 C  s               746     -0.693815  71 C  s         
+   278     -0.633515  29 C  s               292     -0.633515  30 C  s         
+
+ Vector  847  Occ=0.000000D+00  E= 3.218101D+00  Symmetry=b3u
+              MO Center=  1.3D-07,  7.3D-10, -1.0D-13, r^2= 8.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      0.879548   9 C  s                84      0.879548  10 C  s         
+   778     -0.879548  75 C  s               792     -0.879548  76 C  s         
+   116     -0.704704  14 C  s               130     -0.704704  15 C  s         
+   732      0.704704  70 C  s               746      0.704704  71 C  s         
+   117      0.590748  14 C  px              131      0.590748  15 C  px        
+
+ Vector  848  Occ=0.000000D+00  E= 3.247917D+00  Symmetry=b2u
+              MO Center=  5.3D-09, -1.7D-09,  1.6D-13, r^2= 6.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306      2.155181  31 C  s               320     -2.155181  32 C  s         
+   542      2.155181  53 C  s               556     -2.155181  54 C  s         
+   424     -1.831467  42 C  s               438      1.831467  43 C  s         
+   278     -1.392875  29 C  s               292      1.392875  30 C  s         
+   570     -1.392875  55 C  s               584      1.392875  56 C  s         
+
+ Vector  849  Occ=0.000000D+00  E= 3.275497D+00  Symmetry=b1g
+              MO Center=  5.9D-09, -2.0D-09, -4.4D-13, r^2= 7.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396      1.563094  39 C  py              410      1.563094  40 C  py        
+   456     -1.563094  45 C  py              470     -1.563094  46 C  py        
+   340     -1.281571  35 C  py              354     -1.281571  36 C  py        
+   512      1.281571  49 C  py              526      1.281571  50 C  py        
+   278      1.253056  29 C  s               292     -1.253056  30 C  s         
+
+ Vector  850  Occ=0.000000D+00  E= 3.290011D+00  Symmetry=ag
+              MO Center=  1.5D-07,  1.4D-09, -2.1D-13, r^2= 4.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306     -0.931629  31 C  s               320     -0.931629  32 C  s         
+   542     -0.931629  53 C  s               556     -0.931629  54 C  s         
+   338      0.919543  35 C  s               352      0.919543  36 C  s         
+   510      0.919543  49 C  s               524      0.919543  50 C  s         
+   232      0.876392  24 C  s               246      0.876392  25 C  s         
+
+ Vector  851  Occ=0.000000D+00  E= 3.294180D+00  Symmetry=b3u
+              MO Center= -1.5D-07,  1.7D-09,  2.1D-12, r^2= 4.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   232      0.871540  24 C  s               246      0.871540  25 C  s         
+   616     -0.871540  60 C  s               630     -0.871540  61 C  s         
+   338      0.836831  35 C  s               352      0.836831  36 C  s         
+   510     -0.836831  49 C  s               524     -0.836831  50 C  s         
+   306     -0.809842  31 C  s               320     -0.809842  32 C  s         
+
+ Vector  852  Occ=0.000000D+00  E= 3.330603D+00  Symmetry=b2u
+              MO Center= -4.3D-08, -8.5D-10,  1.1D-13, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306      1.447306  31 C  s               320     -1.447306  32 C  s         
+   542      1.447306  53 C  s               556     -1.447306  54 C  s         
+   234      1.220481  24 C  py              248      1.220481  25 C  py        
+   618      1.220481  60 C  py              632      1.220481  61 C  py        
+   424     -1.201290  42 C  s               438      1.201290  43 C  s         
+
+ Vector  853  Occ=0.000000D+00  E= 3.359835D+00  Symmetry=b1g
+              MO Center=  3.5D-08, -5.8D-10,  3.0D-14, r^2= 4.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      1.563664  29 C  s               292     -1.563664  30 C  s         
+   570     -1.563664  55 C  s               584      1.563664  56 C  s         
+   340     -1.402463  35 C  py              354     -1.402463  36 C  py        
+   512      1.402463  49 C  py              526      1.402463  50 C  py        
+   306     -1.301033  31 C  s               320      1.301033  32 C  s         
+
+ Vector  854  Occ=0.000000D+00  E= 3.409901D+00  Symmetry=b2u
+              MO Center=  1.6D-11,  6.7D-10,  2.3D-14, r^2= 4.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338      1.582310  35 C  s               352     -1.582310  36 C  s         
+   510      1.582310  49 C  s               524     -1.582310  50 C  s         
+   307     -1.380526  31 C  px              321      1.380526  32 C  px        
+   543      1.380526  53 C  px              557     -1.380526  54 C  px        
+   266      1.031166  28 N  py              600      1.031166  57 N  py        
+
+ Vector  855  Occ=0.000000D+00  E= 3.444097D+00  Symmetry=ag
+              MO Center= -4.1D-07,  2.9D-09,  2.3D-13, r^2= 6.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      1.126626  29 C  s               292      1.126626  30 C  s         
+   570      1.126626  55 C  s               584      1.126626  56 C  s         
+   306     -0.848356  31 C  s               320     -0.848356  32 C  s         
+   542     -0.848356  53 C  s               556     -0.848356  54 C  s         
+   232     -0.830160  24 C  s               246     -0.830160  25 C  s         
+
+ Vector  856  Occ=0.000000D+00  E= 3.444366D+00  Symmetry=b3u
+              MO Center=  4.4D-07,  2.0D-08,  5.6D-14, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      1.124911  29 C  s               292      1.124911  30 C  s         
+   570     -1.124911  55 C  s               584     -1.124911  56 C  s         
+   232     -0.836992  24 C  s               246     -0.836992  25 C  s         
+   616      0.836992  60 C  s               630      0.836992  61 C  s         
+   306     -0.824314  31 C  s               320     -0.824314  32 C  s         
+
+ Vector  857  Occ=0.000000D+00  E= 3.446586D+00  Symmetry=b1g
+              MO Center= -1.2D-08, -1.6D-08, -1.9D-13, r^2= 8.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      1.475013   9 C  s                84     -1.475013  10 C  s         
+   778     -1.475013  75 C  s               792      1.475013  76 C  s         
+    43     -1.300534   7 C  px               57      1.300534   8 C  px        
+   807     -1.300534  77 C  px              821      1.300534  78 C  px        
+   100     -1.170399  11 N  py              766      1.170399  74 N  py        
+
+ Vector  858  Occ=0.000000D+00  E= 3.459501D+00  Symmetry=ag
+              MO Center= -9.9D-09, -5.1D-10,  8.9D-14, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   118      1.123787  14 C  py              132     -1.123787  15 C  py        
+   734      1.123787  70 C  py              748     -1.123787  71 C  py        
+   177      1.093807  20 N  px              191      1.093807  21 N  px        
+   234     -1.088712  24 C  py              248      1.088712  25 C  py        
+   618     -1.088712  60 C  py              632      1.088712  61 C  py        
+
+ Vector  859  Occ=0.000000D+00  E= 3.459618D+00  Symmetry=b3u
+              MO Center= -1.1D-08, -1.5D-09,  6.0D-14, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   118      1.121044  14 C  py              132     -1.121044  15 C  py        
+   734     -1.121044  70 C  py              748      1.121044  71 C  py        
+   177      1.092098  20 N  px              191      1.092098  21 N  px        
+   673      1.092098  64 N  px              687      1.092098  65 N  px        
+   234     -1.079282  24 C  py              248      1.079282  25 C  py        
+
+ Vector  860  Occ=0.000000D+00  E= 3.472791D+00  Symmetry=b2u
+              MO Center=  1.3D-08, -2.4D-09,  8.7D-14, r^2= 7.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      1.514722   9 C  s                84     -1.514722  10 C  s         
+   778      1.514722  75 C  s               792     -1.514722  76 C  s         
+    43     -1.273795   7 C  px               57      1.273795   8 C  px        
+   807      1.273795  77 C  px              821     -1.273795  78 C  px        
+   100     -1.101241  11 N  py              766     -1.101241  74 N  py        
+
+ Vector  861  Occ=0.000000D+00  E= 3.511363D+00  Symmetry=b1g
+              MO Center=  1.5D-09, -1.0D-09, -2.3D-13, r^2= 4.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396     -1.593956  39 C  py              410     -1.593956  40 C  py        
+   456      1.593956  45 C  py              470      1.593956  46 C  py        
+   307      1.551280  31 C  px              321     -1.551280  32 C  px        
+   543      1.551280  53 C  px              557     -1.551280  54 C  px        
+   266     -1.253407  28 N  py              600      1.253407  57 N  py        
+
+ Vector  862  Occ=0.000000D+00  E= 3.558844D+00  Symmetry=b2u
+              MO Center= -7.9D-10, -2.3D-10,  1.2D-13, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   394      1.616967  39 C  s               408     -1.616967  40 C  s         
+   454      1.616967  45 C  s               468     -1.616967  46 C  s         
+   424     -1.585849  42 C  s               438      1.585849  43 C  s         
+   339      1.418500  35 C  px              353     -1.418500  36 C  px        
+   511     -1.418500  49 C  px              525      1.418500  50 C  px        
+
+ Vector  863  Occ=0.000000D+00  E= 3.624315D+00  Symmetry=b2u
+              MO Center=  8.1D-10, -2.1D-11,  1.0D-13, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396      1.535158  39 C  py              410      1.535158  40 C  py        
+   456      1.535158  45 C  py              470      1.535158  46 C  py        
+   307     -1.267714  31 C  px              321      1.267714  32 C  px        
+   543      1.267714  53 C  px              557     -1.267714  54 C  px        
+   340     -1.249177  35 C  py              354     -1.249177  36 C  py        
+
+ Vector  864  Occ=0.000000D+00  E= 3.653159D+00  Symmetry=b1g
+              MO Center= -3.0D-09, -9.8D-12,  2.8D-13, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338     -1.091922  35 C  s               352      1.091922  36 C  s         
+   510      1.091922  49 C  s               524     -1.091922  50 C  s         
+   307      1.069805  31 C  px              321     -1.069805  32 C  px        
+   543      1.069805  53 C  px              557     -1.069805  54 C  px        
+   278      0.994780  29 C  s               292     -0.994780  30 C  s         
+
 
  center of mass
  --------------
- x =  -0.00000000 y =   0.00000000 z =   0.00000000
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-       14339.845545355523           0.000000000000           0.000000000000
-           0.000000000000      145931.325740887376           0.000000000000
-           0.000000000000           0.000000000000      160271.171286242810
- 
+       14339.845545355545           0.000000000000           0.000000000000
+           0.000000000000      145931.325740887638           0.000000000000
+           0.000000000000           0.000000000000      160271.171286243130
+
      Multipole analysis of the density
      ---------------------------------
- 
+
      L   x y z        total         alpha         beta         nuclear
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000   -193.000000   -193.000000    386.000000
- 
+
      1   1 0 0      0.000000      0.000000      0.000000     -0.000000
-     1   0 1 0      0.000000      0.000000      0.000000      0.000000
+     1   0 1 0     -0.000000     -0.000000     -0.000000      0.000000
      1   0 0 1      0.000000      0.000000      0.000000      0.000000
- 
-     2   2 0 0   -145.252993 -38269.364389 -38269.364389  76393.475784
+
+     2   2 0 0   -145.313032 -38269.394408 -38269.394408  76393.475784
      2   1 1 0      0.000000      0.000000      0.000000      0.000000
-     2   1 0 1      0.000000      0.000000      0.000000      0.000000
-     2   0 2 0   -185.469043  -3955.497077  -3955.497077   7725.525112
+     2   1 0 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 2 0   -185.712154  -3955.618633  -3955.618633   7725.525112
      2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
-     2   0 0 2   -250.868335   -125.434168   -125.434168      0.000000
- 
+     2   0 0 2   -250.849613   -125.424807   -125.424807      0.000000
+
   int_init: cando_txs set to always be  F
                                 NWChem TDDFT Module
                                 -------------------
- 
- 
+
+
+                     p2ta_VEMExc_StressTest: Porphyrin in DMSO
+
+
             General Information
             -------------------
-           No. of orbitals :  1728
-            Alpha orbitals :   864
-             Beta orbitals :   864
-        Alpha frozen cores :     0
-         Beta frozen cores :     0
-     Alpha frozen virtuals :     0
-      Beta frozen virtuals :     0
-         Spin multiplicity :     1
-    Number of AO functions :   864
+           No. of orbitals :    1728
+            Alpha orbitals :     864
+             Beta orbitals :     864
+        Alpha frozen cores :       0
+         Beta frozen cores :       0
+     Alpha frozen virtuals :       0
+      Beta frozen virtuals :       0
+         Spin multiplicity :       1
+    Number of AO functions :     864
         Use of symmetry is : off
       Symmetry adaption is : on 
-         Schwarz screening : 0.10D-07
- 
+         Schwarz screening :  0.10D-07
+
               XC Information
               --------------
               Hartree-Fock (Exact) Exchange   1.00          
@@ -4172,23 +10609,25 @@ task tddft gradient
            Alpha           :  0.00
            Beta            :  1.00
            Gamma           :  0.33
- 
+
              TDDFT Information
              -----------------
           Calculation type : TDDFT             
          Wavefunction type : Restricted singlets
-          No. of electrons :   386
-           Alpha electrons :   193
-            Beta electrons :   193
-              No. of roots :     5
-          Max subspacesize :  5000
-            Max iterations :   100
-               Target root :     1
+          No. of electrons :     386
+           Alpha electrons :     193
+            Beta electrons :     193
+              No. of roots :       5
+          Max subspacesize :    5000
+            Max iterations :     100
+               Target root :       1
            Target symmetry : none
       Symmetry restriction : off
                  Algorithm : Incore multiple tensor contraction
-        Davidson threshold : 0.10D-03
- 
+        Davidson threshold :  0.10D-03
+ in cosmo_initialize ...
+ calling solv_data for solv:dmso    
+
  solvent parameters
  solvname_short: dmso    
  solvname_long:  dimethylsulfoxide                  
@@ -4382,27 +10821,30 @@ task tddft gradient
  number of -cosmo- surface points =     3464
  molecular surface =    715.772 angstrom**2
  molecular volume  =    412.758 angstrom**3
+ nat:                    84
+ ixmem:                360248
+ calling mnsol_interface()
  G(SMD-CDS) energy (kcal/mol)  =    -0.683
  SMD-CDS SASA (angstrom**2)    =   768.830
 
- 
+
             Memory Information
             ------------------
-          Available GA space size is      110099723112 doubles
-          Available MA space size is         170355020 doubles
+          Available GA space size is        5705136312 doubles
+          Available MA space size is         228366972 doubles
           Length of a trial vector is       129503
           Estimated peak GA usage is        2624200854 doubles
           Estimated peak MA usage is             18000 doubles
- 
+
     5 smallest eigenvalue differences (eV) 
 --------------------------------------------------------
   No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
 --------------------------------------------------------
-    1    1  193  194 b2u      -0.255    -0.055     5.444
-    2    1  192  194 b1g      -0.262    -0.055     5.644
-    3    1  191  194 b3u      -0.265    -0.055     5.727
-    4    1  190  194 ag       -0.266    -0.055     5.738
-    5    1  193  195 b1g      -0.255    -0.043     5.768
+    1    1  193  194 b2u      -0.255    -0.055     5.442
+    2    1  192  194 b1g      -0.262    -0.055     5.642
+    3    1  191  194 b3u      -0.265    -0.055     5.726
+    4    1  190  194 ag       -0.266    -0.055     5.737
+    5    1  193  195 b1g      -0.255    -0.043     5.765
 --------------------------------------------------------
 
   Entering Davidson iterations
@@ -4410,159 +10852,172 @@ task tddft gradient
 
   Iter   NTrls   NConv    DeltaV     DeltaE      Time   
   ----  ------  ------  ---------  ---------  --------- 
-    1      5       0     0.22E+00   0.10+100       15.0
-    2     15       0     0.13E+00   0.40E-01       25.3
-    3     25       0     0.88E-01   0.15E-01       25.5
-    4     35       0     0.58E-01   0.82E-02       25.5
-    5     45       0     0.45E-01   0.59E-02       25.3
-    6     55       0     0.26E-01   0.25E-02       25.5
-    7     65       0     0.15E-01   0.65E-03       25.2
-    8     75       0     0.80E-02   0.23E-03       25.5
-    9     84       1     0.20E-02   0.37E-04       23.6
-   10     92       1     0.78E-03   0.33E-05       21.6
-   11     98       3     0.29E-03   0.54E-06       17.6
-   12    101       4     0.12E-03   0.82E-07       14.2
-   13    102       5     0.64E-04   0.73E-08       12.3
+    1      5       0     0.22E+00   0.10+100      241.1
+    2     15       0     0.13E+00   0.40E-01      476.3
+    3     25       0     0.88E-01   0.15E-01      458.0
+    4     35       0     0.58E-01   0.82E-02      470.5
+    5     45       0     0.45E-01   0.59E-02      469.0
+    6     55       0     0.26E-01   0.25E-02      473.6
+    7     65       0     0.15E-01   0.65E-03      463.9
+    8     75       0     0.80E-02   0.23E-03      465.2
+    9     84       1     0.20E-02   0.37E-04      167.9
+   10     92       1     0.78E-03   0.33E-05      161.7
+   11     98       3     0.29E-03   0.54E-06      156.5
+   12    101       4     0.12E-03   0.82E-07      143.6
+   13    102       5     0.64E-04   0.72E-08      134.1
   ----  ------  ------  ---------  ---------  --------- 
   Convergence criterion met
- 
-  Ground state ag      -2419.325150100372 a.u.
- 
+
+  Ground state ag      -2419.324476089603 a.u.
+
   ----------------------------------------------------------------------------
-  Root   1 singlet b2u            0.072191777 a.u.                1.9644 eV 
+  Root   1 singlet b2u            0.072165728 a.u.                1.9637 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X -0.00000   Y  0.93425   Z -0.00000
+     Transition Moments    X  0.00000   Y -0.93919   Z -0.00000
      Transition Moments   XX -0.00000  XY -0.00000  XZ  0.00000
-     Transition Moments   YY -0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.04201
- 
-     Occ.  174  b2g ---  Virt.  200  au   0.06245 X
-     Occ.  175  b3g ---  Virt.  204  b1u -0.05775 X
-     Occ.  176  b1u ---  Virt.  201  b3g  0.07026 X
-     Occ.  177  au  ---  Virt.  205  b2g -0.06300 X
-     Occ.  189  b3g ---  Virt.  198  b1u -0.08175 X
-     Occ.  190  b1u ---  Virt.  197  b3g  0.42926 X
-     Occ.  190  b1u ---  Virt.  197  b3g  0.12517 Y
-     Occ.  191  b2g ---  Virt.  196  au   0.44983 X
-     Occ.  191  b2g ---  Virt.  196  au   0.12509 Y
-     Occ.  191  b2g ---  Virt.  202  au   0.05059 X
-     Occ.  192  au  ---  Virt.  195  b2g  0.52176 X
-     Occ.  192  au  ---  Virt.  195  b2g  0.10365 Y
-     Occ.  193  b3g ---  Virt.  194  b1u  0.54390 X
-     Occ.  193  b3g ---  Virt.  194  b1u  0.08074 Y
-     Occ.  193  b3g ---  Virt.  198  b1u -0.23618 X
-     Occ.  193  b3g ---  Virt.  198  b1u -0.06547 Y
-  ----------------------------------------------------------------------------
-  Root   2 singlet b1g            0.072652153 a.u.                1.9770 eV 
-  ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z -0.00000
-     Transition Moments   XX  0.00000  XY 12.10220  XZ  0.00000
      Transition Moments   YY  0.00000  YZ -0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00000
- 
-     Occ.  174  b2g ---  Virt.  201  b3g -0.07245 X
-     Occ.  175  b3g ---  Virt.  205  b2g  0.05818 X
-     Occ.  176  b1u ---  Virt.  200  au  -0.05825 X
-     Occ.  177  au  ---  Virt.  204  b1u  0.06324 X
-     Occ.  189  b3g ---  Virt.  195  b2g -0.08123 X
-     Occ.  190  b1u ---  Virt.  196  au  -0.45341 X
-     Occ.  190  b1u ---  Virt.  196  au  -0.12489 Y
-     Occ.  190  b1u ---  Virt.  200  au  -0.05230 X
-     Occ.  190  b1u ---  Virt.  202  au  -0.05235 X
-     Occ.  191  b2g ---  Virt.  197  b3g -0.43484 X
-     Occ.  191  b2g ---  Virt.  197  b3g -0.12530 Y
-     Occ.  192  au  ---  Virt.  194  b1u -0.49844 X
-     Occ.  192  au  ---  Virt.  194  b1u -0.08249 Y
-     Occ.  192  au  ---  Virt.  198  b1u  0.25404 X
-     Occ.  192  au  ---  Virt.  198  b1u  0.06669 Y
-     Occ.  193  b3g ---  Virt.  195  b2g -0.54980 X
-     Occ.  193  b3g ---  Virt.  195  b2g -0.10337 Y
+     Dipole Oscillator Strength                    0.0424370970
+     Electric Quadrupole                           0.0000000000
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0424370970
+
+     Occ.  174  b2g ---  Virt.  200  au  -0.06248 X
+     Occ.  175  b3g ---  Virt.  204  b1u  0.05775 X
+     Occ.  176  b1u ---  Virt.  201  b3g -0.07029 X
+     Occ.  177  au  ---  Virt.  205  b2g  0.06300 X
+     Occ.  189  b3g ---  Virt.  198  b1u  0.08184 X
+     Occ.  190  b1u ---  Virt.  197  b3g -0.42887 X
+     Occ.  190  b1u ---  Virt.  197  b3g -0.12527 Y
+     Occ.  191  b2g ---  Virt.  196  au  -0.44943 X
+     Occ.  191  b2g ---  Virt.  196  au  -0.12519 Y
+     Occ.  191  b2g ---  Virt.  202  au  -0.05056 X
+     Occ.  192  au  ---  Virt.  195  b2g -0.52195 X
+     Occ.  192  au  ---  Virt.  195  b2g -0.10358 Y
+     Occ.  193  b3g ---  Virt.  194  b1u -0.54442 X
+     Occ.  193  b3g ---  Virt.  194  b1u -0.08069 Y
+     Occ.  193  b3g ---  Virt.  198  b1u  0.23606 X
+     Occ.  193  b3g ---  Virt.  198  b1u  0.06543 Y
   ----------------------------------------------------------------------------
-  Root   3 singlet b3u            0.084362472 a.u.                2.2956 eV 
+  Root   2 singlet b1g            0.072628278 a.u.                1.9763 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X -0.61136   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ -0.00000
-     Transition Moments   YY -0.00000  YZ -0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.02102
- 
-     Occ.  177  au  ---  Virt.  201  b3g -0.06590 X
-     Occ.  189  b3g ---  Virt.  196  au  -0.05781 X
-     Occ.  189  b3g ---  Virt.  200  au  -0.06400 X
-     Occ.  190  b1u ---  Virt.  195  b2g  0.48698 X
-     Occ.  190  b1u ---  Virt.  195  b2g  0.07447 Y
-     Occ.  191  b2g ---  Virt.  194  b1u  0.46876 X
-     Occ.  191  b2g ---  Virt.  194  b1u  0.05897 Y
-     Occ.  191  b2g ---  Virt.  198  b1u -0.23045 X
-     Occ.  192  au  ---  Virt.  197  b3g -0.45982 X
-     Occ.  192  au  ---  Virt.  197  b3g -0.09267 Y
-     Occ.  193  b3g ---  Virt.  196  au  -0.52433 X
-     Occ.  193  b3g ---  Virt.  196  au  -0.09194 Y
+     Transition Moments    X -0.00000   Y  0.00000   Z -0.00000
+     Transition Moments   XX -0.00000  XY-12.17876  XZ -0.00000
+     Transition Moments   YY  0.00000  YZ -0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000003026
+     Magnetic Dipole                               0.0000027528
+     Total Oscillator Strength                     0.0000030554
+
+     Occ.  174  b2g ---  Virt.  201  b3g  0.07247 X
+     Occ.  175  b3g ---  Virt.  205  b2g -0.05817 X
+     Occ.  176  b1u ---  Virt.  200  au   0.05828 X
+     Occ.  177  au  ---  Virt.  204  b1u -0.06323 X
+     Occ.  189  b3g ---  Virt.  195  b2g  0.08127 X
+     Occ.  190  b1u ---  Virt.  196  au   0.45302 X
+     Occ.  190  b1u ---  Virt.  196  au   0.12498 Y
+     Occ.  190  b1u ---  Virt.  200  au   0.05236 X
+     Occ.  190  b1u ---  Virt.  202  au   0.05232 X
+     Occ.  191  b2g ---  Virt.  197  b3g  0.43448 X
+     Occ.  191  b2g ---  Virt.  197  b3g  0.12540 Y
+     Occ.  192  au  ---  Virt.  194  b1u  0.49882 X
+     Occ.  192  au  ---  Virt.  194  b1u  0.08244 Y
+     Occ.  192  au  ---  Virt.  198  b1u -0.25401 X
+     Occ.  192  au  ---  Virt.  198  b1u -0.06665 Y
+     Occ.  193  b3g ---  Virt.  195  b2g  0.55008 X
+     Occ.  193  b3g ---  Virt.  195  b2g  0.10331 Y
   ----------------------------------------------------------------------------
-  Root   4 singlet ag             0.085034811 a.u.                2.3139 eV 
+  Root   3 singlet b3u            0.084336281 a.u.                2.2949 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.61001   Y  0.00000   Z -0.00000
+     Transition Moments   XX -0.00000  XY -0.00000  XZ  0.00000
+     Transition Moments   YY  0.00000  YZ  0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0209216226
+     Electric Quadrupole                           0.0000000000
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0209216226
+
+     Occ.  177  au  ---  Virt.  201  b3g -0.06586 X
+     Occ.  189  b3g ---  Virt.  196  au  -0.05779 X
+     Occ.  189  b3g ---  Virt.  200  au  -0.06404 X
+     Occ.  190  b1u ---  Virt.  195  b2g  0.48704 X
+     Occ.  190  b1u ---  Virt.  195  b2g  0.07448 Y
+     Occ.  191  b2g ---  Virt.  194  b1u  0.46896 X
+     Occ.  191  b2g ---  Virt.  194  b1u  0.05899 Y
+     Occ.  191  b2g ---  Virt.  198  b1u -0.23037 X
+     Occ.  192  au  ---  Virt.  197  b3g -0.45969 X
+     Occ.  192  au  ---  Virt.  197  b3g -0.09272 Y
+     Occ.  193  b3g ---  Virt.  196  au  -0.52425 X
+     Occ.  193  b3g ---  Virt.  196  au  -0.09198 Y
+  ----------------------------------------------------------------------------
+  Root   4 singlet ag             0.085009448 a.u.                2.3132 eV 
   ----------------------------------------------------------------------------
      Transition Moments    X  0.00000   Y  0.00000   Z -0.00000
-     Transition Moments   XX  1.98837  XY  0.00000  XZ -0.00000
-     Transition Moments   YY -1.23090  YZ  0.00000  ZZ  0.00766
-     Dipole Oscillator Strength                         0.00000
- 
-     Occ.  174  b2g ---  Virt.  205  b2g -0.05073 X
-     Occ.  175  b3g ---  Virt.  201  b3g -0.06090 X
-     Occ.  177  au  ---  Virt.  200  au  -0.06112 X
-     Occ.  189  b3g ---  Virt.  197  b3g -0.08605 X
-     Occ.  190  b1u ---  Virt.  194  b1u  0.48213 X
-     Occ.  190  b1u ---  Virt.  194  b1u  0.05615 Y
-     Occ.  190  b1u ---  Virt.  198  b1u -0.23632 X
-     Occ.  191  b2g ---  Virt.  195  b2g  0.50577 X
-     Occ.  191  b2g ---  Virt.  195  b2g  0.07284 Y
-     Occ.  192  au  ---  Virt.  196  au  -0.48235 X
-     Occ.  192  au  ---  Virt.  196  au  -0.09289 Y
-     Occ.  193  b3g ---  Virt.  197  b3g -0.46416 X
-     Occ.  193  b3g ---  Virt.  197  b3g -0.08972 Y
+     Transition Moments   XX -1.95497  XY  0.00000  XZ  0.00000
+     Transition Moments   YY  1.22941  YZ  0.00000  ZZ -0.00754
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000084
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0000000084
+
+     Occ.  174  b2g ---  Virt.  205  b2g  0.05073 X
+     Occ.  175  b3g ---  Virt.  201  b3g  0.06089 X
+     Occ.  177  au  ---  Virt.  200  au   0.06109 X
+     Occ.  189  b3g ---  Virt.  197  b3g  0.08605 X
+     Occ.  190  b1u ---  Virt.  194  b1u -0.48231 X
+     Occ.  190  b1u ---  Virt.  194  b1u -0.05617 Y
+     Occ.  190  b1u ---  Virt.  198  b1u  0.23624 X
+     Occ.  191  b2g ---  Virt.  195  b2g -0.50584 X
+     Occ.  191  b2g ---  Virt.  195  b2g -0.07285 Y
+     Occ.  192  au  ---  Virt.  196  au   0.48224 X
+     Occ.  192  au  ---  Virt.  196  au   0.09293 Y
+     Occ.  193  b3g ---  Virt.  197  b3g  0.46405 X
+     Occ.  193  b3g ---  Virt.  197  b3g  0.08976 Y
   ----------------------------------------------------------------------------
-  Root   5 singlet b2u            0.113698174 a.u.                3.0939 eV 
+  Root   5 singlet b2u            0.113631141 a.u.                3.0921 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X -0.00000   Y -1.36304   Z -0.00000
-     Transition Moments   XX -0.00000  XY -0.00000  XZ  0.00000
-     Transition Moments   YY -0.00000  YZ -0.00000  ZZ -0.00000
-     Dipole Oscillator Strength                         0.14083
- 
-     Occ.  177  au  ---  Virt.  199  b2g  0.07489 X
-     Occ.  188  b2g ---  Virt.  196  au  -0.09840 X
-     Occ.  188  b2g ---  Virt.  200  au   0.08401 X
-     Occ.  189  b3g ---  Virt.  194  b1u  0.27671 X
-     Occ.  189  b3g ---  Virt.  198  b1u  0.18332 X
-     Occ.  190  b1u ---  Virt.  197  b3g  0.24245 X
-     Occ.  191  b2g ---  Virt.  196  au   0.25118 X
-     Occ.  192  au  ---  Virt.  195  b2g  0.05308 Y
-     Occ.  192  au  ---  Virt.  199  b2g -0.22004 X
-     Occ.  193  b3g ---  Virt.  194  b1u -0.63562 X
+     Transition Moments    X -0.00000   Y -1.35795   Z  0.00000
+     Transition Moments   XX  0.00000  XY -0.00000  XZ  0.00000
+     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.1396933876
+     Electric Quadrupole                           0.0000000000
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.1396933876
+
+     Occ.  177  au  ---  Virt.  199  b2g  0.07481 X
+     Occ.  188  b2g ---  Virt.  196  au  -0.09804 X
+     Occ.  188  b2g ---  Virt.  200  au   0.08389 X
+     Occ.  189  b3g ---  Virt.  194  b1u  0.27705 X
+     Occ.  189  b3g ---  Virt.  198  b1u  0.18333 X
+     Occ.  190  b1u ---  Virt.  197  b3g  0.24228 X
+     Occ.  191  b2g ---  Virt.  196  au   0.25098 X
+     Occ.  192  au  ---  Virt.  195  b2g  0.05304 Y
+     Occ.  192  au  ---  Virt.  199  b2g -0.22006 X
+     Occ.  193  b3g ---  Virt.  194  b1u -0.63518 X
      Occ.  193  b3g ---  Virt.  194  b1u  0.05150 Y
-     Occ.  193  b3g ---  Virt.  198  b1u -0.52685 X
- 
+     Occ.  193  b3g ---  Virt.  198  b1u -0.52739 X
+
               Target root =      1
           Target symmetry = none
-      Ground state energy =  -2419.325150100372
-        Excitation energy =      0.072191776940
-     Excited state energy =  -2419.252958323433
- 
- fn_civecs: 
- ./perm/p2ta-vem.civecs_singlet                                                 
-                                                                                
-                                                                                
-                   
+      Ground state energy =  -2419.324476089603
+        Excitation energy =      0.072165727640
+     Excited state energy =  -2419.252310361963
+
+  stored tddft:energy   -2419.2523103619633     
+ fn_civecs: ./p2ta-vem.civecs_singlet                                                                                                                                                                                                                                       
+  open iostat                     0
+
+  CI vectors are stored in ./p2ta-vem.civecs_singlet       
+
 
-  CI vectors are stored in ./perm/p2ta-vem.civecs_singlet  
- 
- 
                            NWChem TDDFT Gradient Module
                            ----------------------------
- 
- 
- ./perm/p2ta-vem.civecs_singlet                                                 
-                                                                                
-                                                                                
-                   
- 
+
+
+  int_init: cando_txs set to always be  F
+ ./p2ta-vem.civecs_singlet                                                                                                                                                                                                                                      
+ in cosmo_initialize ...
+ calling solv_data for solv:dmso    
+
  solvent parameters
  solvname_short: dmso    
  solvname_long:  dimethylsulfoxide                  
@@ -4756,17 +11211,23 @@ task tddft gradient
  number of -cosmo- surface points =     3464
  molecular surface =    715.772 angstrom**2
  molecular volume  =    412.758 angstrom**3
+ nat:                    84
+ ixmem:                360248
+ calling mnsol_interface()
  G(SMD-CDS) energy (kcal/mol)  =    -0.683
  SMD-CDS SASA (angstrom**2)    =   768.830
 
-  int_init: cando_txs set to always be  F
+                     p2ta_VEMExc_StressTest: Porphyrin in DMSO
+
+
  Calculated gradients of:
  Number of Singlet roots   1
- Singlet roots    1 
- 
- Start at time  cpu:     1038.4s  wall:     1176.6s
- 
-TDDFT Energy Check(  1) =       0.07219177698280
+ Singlet roots    1
+
+ Start at time  cpu:     1908.3s  wall:     4694.8s
+
+ nroot:                     1
+TDDFT Energy Check(  1) =       0.07216572763231
 
 
 Iterative solution of linear equations
@@ -4775,27 +11236,45 @@ Iterative solution of linear equations
   Maximum subspace       40
         Iterations      250
        Convergence  1.0D-05
-        Start time   1266.5
+        Start time   5327.9
 
 
    iter   nsub   residual    time
    ----  ------  --------  ---------
-     1      1    4.14D-03    1284.3
-     2      2    1.86D-03    1302.7
-     3      3    1.47D-03    1321.6
-     4      4    1.17D-03    1340.8
-     5      5    4.99D-04    1360.4
-     6      6    3.12D-04    1379.8
-     7      7    1.23D-04    1400.1
-     8      8    3.34D-05    1420.6
-     9      9    1.59D-05    1441.3
-    10     10    5.58D-06    1462.1
+     1      1    4.14D-03    5460.1
+     2      2    1.87D-03    5591.9
+     3      3    1.48D-03    5725.6
+     4      4    1.17D-03    5860.5
+     5      5    5.01D-04    5991.7
+     6      6    3.11D-04    6123.9
+     7      7    1.24D-04    6257.5
+     8      8    3.35D-05    6389.4
+     9      9    1.58D-05    6519.1
+    10     10    5.58D-06    6650.6
   int_init: cando_txs set to always be  F
   intd_init: cando_txs set to always be  F
-     Dipole Moment    X -0.00000   Y  0.00000   Z  0.00000
- 
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total
+     -   - - -        -----
+     0   0 0 0     -0.000000
+
+     1   1 0 0      0.000000
+     1   0 1 0     -0.000000
+     1   0 0 1      0.000000
+
+     2   2 0 0   -140.275979
+     2   1 1 0      0.000000
+     2   1 0 1      0.000000
+     2   0 2 0   -187.117410
+     2   0 1 1     -0.000000
+     2   0 0 2   -250.785734
+
+
      No. of electrons (tr(P*S)):     0.3860000E+03
- 
+
 
                           COSMO-VEM solvation results
                           ---------------------------
@@ -4805,23 +11284,26 @@ Iterative solution of linear equations
 
  excitation spectrum data:  GS = initial state, ES = final state
  iteration #1
- (1)          GS equilibrium total free energy =     -2419.3240621124
- (2)               GS polarization free energy =        -0.0469479928 (   -1.2775 eV)
- (3)                 GSRF ES total free energy =     -2419.2518703355
- (4)          GSRF ES polarization free energy =        -0.0462187479 (   -1.2577 eV)
- (5)          GSRF excitation energy (3) - (1) =         0.0721917769 (    1.9644 eV)
- (6)                cGSRF ES total free energy =     -2419.2518983903
- (7)         cGSRF ES polarization free energy =        -0.0462468028 (   -1.2584 eV)
- (8)        fast polarization component of (7) =        -0.0237344940 (   -0.6458 eV)
- (9)                 1/2 * delV * delQdyn term =        -0.0000280548 (   -0.0008 eV)
- (10)        cGSRF excitation energy (6) - (1) =         0.0721637221 (    1.9637 eV)
- 
- TDDFT Gradient time  cpu:      337.0s  wall:      445.9s
- 
+ (1)          GS equilibrium total free energy =     -2419.3233881016
+ (2)               GS polarization free energy =        -0.0459913934 (   -1.2515 eV)
+ (3)                 GSRF ES total free energy =     -2419.2512223740
+ (4)          GSRF ES polarization free energy =        -0.0452892323 (   -1.2324 eV)
+ (5)          GSRF excitation energy (3) - (1) =         0.0721657276 (    1.9637 eV)
+ (6)                cGSRF ES total free energy =     -2419.2512498978
+ (7)         cGSRF ES polarization free energy =        -0.0453167561 (   -1.2331 eV)
+ (8)        fast polarization component of (7) =        -0.0232571974 (   -0.6329 eV)
+ (9)                 1/2 * delV * delQdyn term =        -0.0000275238 (   -0.0007 eV)
+ (10)        cGSRF excitation energy (6) - (1) =         0.0721382038 (    1.9630 eV)
+
+ TDDFT Gradient time  cpu:     1783.3s  wall:     2578.2s
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
+
+
+                     p2ta_VEMExc_StressTest: Porphyrin in DMSO
+
+
 
 
  Summary of "ao basis" -> "ao basis" (spherical)
@@ -4835,7 +11317,7 @@ Iterative solution of linear equations
 
       Symmetry analysis of basis
       --------------------------
- 
+
         ag        165
         au         55
         b1g       151
@@ -4844,8 +11326,10 @@ Iterative solution of linear equations
         b2u       157
         b3g        57
         b3u       159
- 
- 
+
+ in cosmo_initialize ...
+ calling solv_data for solv:dmso    
+
  solvent parameters
  solvname_short: dmso    
  solvname_long:  dimethylsulfoxide                  
@@ -4863,15 +11347,194 @@ Iterative solution of linear equations
           ---------------
           -cosmo- solvent
           ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  46.83
- charge screening approach     =   2
  screen = (eps-1)/(eps    )    =   0.97864
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1  -24.14363160   -2.55902249    0.00000000     1.200
+     2  -24.14363160    2.55902249    0.00000000     1.200
+     3  -22.53939260   -1.27403438    0.00000000     1.850
+     4  -22.53939260    1.27403438    0.00000000     1.850
+     5  -20.62731559   -5.98910113    0.00000000     1.200
+     6  -20.62731559    5.98910113    0.00000000     1.200
+     7  -19.89984972   -2.03995295    0.00000000     1.850
+     8  -19.89984972    2.03995295    0.00000000     1.850
+     9  -19.13913992   -4.56288207    0.00000000     1.850
+    10  -19.13913992    4.56288207    0.00000000     1.850
+    11  -18.33900250    0.00000000    0.00000000     1.890
+    12  -17.11214248   -9.64951356    0.00000000     1.200
+    13  -17.11214248    9.64951356    0.00000000     1.200
+    14  -16.67674415   -5.45777918    0.00000000     1.850
+    15  -16.67674415    5.45777918    0.00000000     1.850
+    16  -15.84899885   -8.02982550    0.00000000     1.850
+    17  -15.84899885    8.02982550    0.00000000     1.850
+    18  -14.56318155   -2.05661185    0.00000000     1.200
+    19  -14.56318155    2.05661185    0.00000000     1.200
+    20  -14.54605729   -3.98659059    0.00000000     1.890
+    21  -14.54605729    3.98659059    0.00000000     1.890
+    22  -13.26886156   -8.03518743    0.00000000     1.850
+    23  -13.26886156    8.03518743    0.00000000     1.850
+    24  -12.43102269   -5.46592885    0.00000000     1.850
+    25  -12.43102269    5.46592885    0.00000000     1.850
+    26  -12.00931985   -9.65721935    0.00000000     1.200
+    27  -12.00931985    9.65721935    0.00000000     1.200
+    28  -10.69282476    0.00000000    0.00000000     1.890
+    29   -9.95223349   -4.59147379    0.00000000     1.850
+    30   -9.95223349    4.59147379    0.00000000     1.850
+    31   -9.19250194   -2.08868209    0.00000000     1.850
+    32   -9.19250194    2.08868209    0.00000000     1.850
+    33   -8.44402683   -5.99606269    0.00000000     1.200
+    34   -8.44402683    5.99606269    0.00000000     1.200
+    35   -6.52233904   -1.35448310    0.00000000     1.850
+    36   -6.52233904    1.35448310    0.00000000     1.850
+    37   -4.50040525   -2.73535752    0.00000000     1.890
+    38   -4.50040525    2.73535752    0.00000000     1.890
+    39   -2.28808117   -1.35847964    0.00000000     1.850
+    40   -2.28808117    1.35847964    0.00000000     1.850
+    41    0.00000000   -4.70937134    0.00000000     1.200
+    42    0.00000000   -2.65092222    0.00000000     1.850
+    43    0.00000000    2.65092222    0.00000000     1.850
+    44    0.00000000    4.70937134    0.00000000     1.200
+    45    2.28808117   -1.35847964    0.00000000     1.850
+    46    2.28808117    1.35847964    0.00000000     1.850
+    47    4.50040525   -2.73535752    0.00000000     1.890
+    48    4.50040525    2.73535752    0.00000000     1.890
+    49    6.52233904   -1.35448310    0.00000000     1.850
+    50    6.52233904    1.35448310    0.00000000     1.850
+    51    8.44402683   -5.99606269    0.00000000     1.200
+    52    8.44402683    5.99606269    0.00000000     1.200
+    53    9.19250194   -2.08868209    0.00000000     1.850
+    54    9.19250194    2.08868209    0.00000000     1.850
+    55    9.95223349   -4.59147379    0.00000000     1.850
+    56    9.95223349    4.59147379    0.00000000     1.850
+    57   10.69282476    0.00000000    0.00000000     1.890
+    58   12.00931985   -9.65721935    0.00000000     1.200
+    59   12.00931985    9.65721935    0.00000000     1.200
+    60   12.43102269   -5.46592885    0.00000000     1.850
+    61   12.43102269    5.46592885    0.00000000     1.850
+    62   13.26886156   -8.03518743    0.00000000     1.850
+    63   13.26886156    8.03518743    0.00000000     1.850
+    64   14.54605729   -3.98659059    0.00000000     1.890
+    65   14.54605729    3.98659059    0.00000000     1.890
+    66   14.56318155   -2.05661185    0.00000000     1.200
+    67   14.56318155    2.05661185    0.00000000     1.200
+    68   15.84899885   -8.02982550    0.00000000     1.850
+    69   15.84899885    8.02982550    0.00000000     1.850
+    70   16.67674415   -5.45777918    0.00000000     1.850
+    71   16.67674415    5.45777918    0.00000000     1.850
+    72   17.11214248   -9.64951356    0.00000000     1.200
+    73   17.11214248    9.64951356    0.00000000     1.200
+    74   18.33900250    0.00000000    0.00000000     1.890
+    75   19.13913992   -4.56288207    0.00000000     1.850
+    76   19.13913992    4.56288207    0.00000000     1.850
+    77   19.89984972   -2.03995295    0.00000000     1.850
+    78   19.89984972    2.03995295    0.00000000     1.850
+    79   20.62731559   -5.98910113    0.00000000     1.200
+    80   20.62731559    5.98910113    0.00000000     1.200
+    81   22.53939260   -1.27403438    0.00000000     1.850
+    82   22.53939260    1.27403438    0.00000000     1.850
+    83   24.14363160   -2.55902249    0.00000000     1.200
+    84   24.14363160    2.55902249    0.00000000     1.200
+ number of segments per atom =        128
+ number of   points per atom =        128
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     54,     0 )       0
+    2 (     54,     0 )       0
+    3 (     52,     0 )       0
+    4 (     52,     0 )       0
+    5 (     56,     0 )       0
+    6 (     56,     0 )       0
+    7 (     24,     0 )       0
+    8 (     24,     0 )       0
+    9 (     46,     0 )       0
+   10 (     46,     0 )       0
+   11 (     40,     0 )       0
+   12 (     54,     0 )       0
+   13 (     54,     0 )       0
+   14 (     30,     0 )       0
+   15 (     30,     0 )       0
+   16 (     50,     0 )       0
+   17 (     50,     0 )       0
+   18 (     14,     0 )       0
+   19 (     14,     0 )       0
+   20 (     40,     0 )       0
+   21 (     40,     0 )       0
+   22 (     50,     0 )       0
+   23 (     50,     0 )       0
+   24 (     30,     0 )       0
+   25 (     30,     0 )       0
+   26 (     54,     0 )       0
+   27 (     54,     0 )       0
+   28 (     40,     0 )       0
+   29 (     42,     0 )       0
+   30 (     42,     0 )       0
+   31 (     26,     0 )       0
+   32 (     26,     0 )       0
+   33 (     52,     0 )       0
+   34 (     52,     0 )       0
+   35 (     26,     0 )       0
+   36 (     26,     0 )       0
+   37 (     58,     0 )       0
+   38 (     58,     0 )       0
+   39 (     26,     0 )       0
+   40 (     26,     0 )       0
+   41 (     48,     0 )       0
+   42 (     36,     0 )       0
+   43 (     36,     0 )       0
+   44 (     48,     0 )       0
+   45 (     26,     0 )       0
+   46 (     26,     0 )       0
+   47 (     58,     0 )       0
+   48 (     58,     0 )       0
+   49 (     26,     0 )       0
+   50 (     26,     0 )       0
+   51 (     52,     0 )       0
+   52 (     52,     0 )       0
+   53 (     26,     0 )       0
+   54 (     26,     0 )       0
+   55 (     42,     0 )       0
+   56 (     42,     0 )       0
+   57 (     40,     0 )       0
+   58 (     54,     0 )       0
+   59 (     54,     0 )       0
+   60 (     30,     0 )       0
+   61 (     30,     0 )       0
+   62 (     50,     0 )       0
+   63 (     50,     0 )       0
+   64 (     40,     0 )       0
+   65 (     40,     0 )       0
+   66 (     14,     0 )       0
+   67 (     14,     0 )       0
+   68 (     50,     0 )       0
+   69 (     50,     0 )       0
+   70 (     30,     0 )       0
+   71 (     30,     0 )       0
+   72 (     54,     0 )       0
+   73 (     54,     0 )       0
+   74 (     40,     0 )       0
+   75 (     46,     0 )       0
+   76 (     46,     0 )       0
+   77 (     24,     0 )       0
+   78 (     24,     0 )       0
+   79 (     56,     0 )       0
+   80 (     56,     0 )       0
+   81 (     52,     0 )       0
+   82 (     52,     0 )       0
+   83 (     54,     0 )       0
+   84 (     54,     0 )       0
+ number of -cosmo- surface points =     3464
+ molecular surface =    715.772 angstrom**2
+ molecular volume  =    412.758 angstrom**3
  -lineq- algorithm             =   0
  -bem- low  level              =   3
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.000
- gaussian surface charge width =   0.98000
+ gaussian surface charge width =   4.50000
  degree of switching           =   1.00000
  switching function tolerance  =   0.00010
  atomic radii = 
@@ -4960,195 +11623,18 @@ Iterative solution of linear equations
    82  6.000  1.850
    83  1.000  1.200
    84  1.000  1.200
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1  -24.14363160   -2.55902249    0.00000000     1.200
-     2  -24.14363160    2.55902249    0.00000000     1.200
-     3  -22.53939260   -1.27403438    0.00000000     1.850
-     4  -22.53939260    1.27403438    0.00000000     1.850
-     5  -20.62731559   -5.98910113    0.00000000     1.200
-     6  -20.62731559    5.98910113    0.00000000     1.200
-     7  -19.89984972   -2.03995295    0.00000000     1.850
-     8  -19.89984972    2.03995295    0.00000000     1.850
-     9  -19.13913992   -4.56288207    0.00000000     1.850
-    10  -19.13913992    4.56288207    0.00000000     1.850
-    11  -18.33900250    0.00000000    0.00000000     1.890
-    12  -17.11214248   -9.64951356    0.00000000     1.200
-    13  -17.11214248    9.64951356    0.00000000     1.200
-    14  -16.67674415   -5.45777918    0.00000000     1.850
-    15  -16.67674415    5.45777918    0.00000000     1.850
-    16  -15.84899885   -8.02982550    0.00000000     1.850
-    17  -15.84899885    8.02982550    0.00000000     1.850
-    18  -14.56318155   -2.05661185    0.00000000     1.200
-    19  -14.56318155    2.05661185    0.00000000     1.200
-    20  -14.54605729   -3.98659059    0.00000000     1.890
-    21  -14.54605729    3.98659059    0.00000000     1.890
-    22  -13.26886156   -8.03518743    0.00000000     1.850
-    23  -13.26886156    8.03518743    0.00000000     1.850
-    24  -12.43102269   -5.46592885    0.00000000     1.850
-    25  -12.43102269    5.46592885    0.00000000     1.850
-    26  -12.00931985   -9.65721935    0.00000000     1.200
-    27  -12.00931985    9.65721935    0.00000000     1.200
-    28  -10.69282476    0.00000000    0.00000000     1.890
-    29   -9.95223349   -4.59147379    0.00000000     1.850
-    30   -9.95223349    4.59147379    0.00000000     1.850
-    31   -9.19250194   -2.08868209    0.00000000     1.850
-    32   -9.19250194    2.08868209    0.00000000     1.850
-    33   -8.44402683   -5.99606269    0.00000000     1.200
-    34   -8.44402683    5.99606269    0.00000000     1.200
-    35   -6.52233904   -1.35448310    0.00000000     1.850
-    36   -6.52233904    1.35448310    0.00000000     1.850
-    37   -4.50040525   -2.73535752    0.00000000     1.890
-    38   -4.50040525    2.73535752    0.00000000     1.890
-    39   -2.28808117   -1.35847964    0.00000000     1.850
-    40   -2.28808117    1.35847964    0.00000000     1.850
-    41    0.00000000   -4.70937134    0.00000000     1.200
-    42    0.00000000   -2.65092222    0.00000000     1.850
-    43    0.00000000    2.65092222    0.00000000     1.850
-    44    0.00000000    4.70937134    0.00000000     1.200
-    45    2.28808117   -1.35847964    0.00000000     1.850
-    46    2.28808117    1.35847964    0.00000000     1.850
-    47    4.50040525   -2.73535752    0.00000000     1.890
-    48    4.50040525    2.73535752    0.00000000     1.890
-    49    6.52233904   -1.35448310    0.00000000     1.850
-    50    6.52233904    1.35448310    0.00000000     1.850
-    51    8.44402683   -5.99606269    0.00000000     1.200
-    52    8.44402683    5.99606269    0.00000000     1.200
-    53    9.19250194   -2.08868209    0.00000000     1.850
-    54    9.19250194    2.08868209    0.00000000     1.850
-    55    9.95223349   -4.59147379    0.00000000     1.850
-    56    9.95223349    4.59147379    0.00000000     1.850
-    57   10.69282476    0.00000000    0.00000000     1.890
-    58   12.00931985   -9.65721935    0.00000000     1.200
-    59   12.00931985    9.65721935    0.00000000     1.200
-    60   12.43102269   -5.46592885    0.00000000     1.850
-    61   12.43102269    5.46592885    0.00000000     1.850
-    62   13.26886156   -8.03518743    0.00000000     1.850
-    63   13.26886156    8.03518743    0.00000000     1.850
-    64   14.54605729   -3.98659059    0.00000000     1.890
-    65   14.54605729    3.98659059    0.00000000     1.890
-    66   14.56318155   -2.05661185    0.00000000     1.200
-    67   14.56318155    2.05661185    0.00000000     1.200
-    68   15.84899885   -8.02982550    0.00000000     1.850
-    69   15.84899885    8.02982550    0.00000000     1.850
-    70   16.67674415   -5.45777918    0.00000000     1.850
-    71   16.67674415    5.45777918    0.00000000     1.850
-    72   17.11214248   -9.64951356    0.00000000     1.200
-    73   17.11214248    9.64951356    0.00000000     1.200
-    74   18.33900250    0.00000000    0.00000000     1.890
-    75   19.13913992   -4.56288207    0.00000000     1.850
-    76   19.13913992    4.56288207    0.00000000     1.850
-    77   19.89984972   -2.03995295    0.00000000     1.850
-    78   19.89984972    2.03995295    0.00000000     1.850
-    79   20.62731559   -5.98910113    0.00000000     1.200
-    80   20.62731559    5.98910113    0.00000000     1.200
-    81   22.53939260   -1.27403438    0.00000000     1.850
-    82   22.53939260    1.27403438    0.00000000     1.850
-    83   24.14363160   -2.55902249    0.00000000     1.200
-    84   24.14363160    2.55902249    0.00000000     1.200
- number of segments per atom =        128
- number of   points per atom =        128
- atom (   nspa,  nppa )
- ----------------------
-    1 (     54,     0 )       0
-    2 (     54,     0 )       0
-    3 (     52,     0 )       0
-    4 (     52,     0 )       0
-    5 (     56,     0 )       0
-    6 (     56,     0 )       0
-    7 (     24,     0 )       0
-    8 (     24,     0 )       0
-    9 (     46,     0 )       0
-   10 (     46,     0 )       0
-   11 (     40,     0 )       0
-   12 (     54,     0 )       0
-   13 (     54,     0 )       0
-   14 (     30,     0 )       0
-   15 (     30,     0 )       0
-   16 (     50,     0 )       0
-   17 (     50,     0 )       0
-   18 (     14,     0 )       0
-   19 (     14,     0 )       0
-   20 (     40,     0 )       0
-   21 (     40,     0 )       0
-   22 (     50,     0 )       0
-   23 (     50,     0 )       0
-   24 (     30,     0 )       0
-   25 (     30,     0 )       0
-   26 (     54,     0 )       0
-   27 (     54,     0 )       0
-   28 (     40,     0 )       0
-   29 (     42,     0 )       0
-   30 (     42,     0 )       0
-   31 (     26,     0 )       0
-   32 (     26,     0 )       0
-   33 (     52,     0 )       0
-   34 (     52,     0 )       0
-   35 (     26,     0 )       0
-   36 (     26,     0 )       0
-   37 (     58,     0 )       0
-   38 (     58,     0 )       0
-   39 (     26,     0 )       0
-   40 (     26,     0 )       0
-   41 (     48,     0 )       0
-   42 (     36,     0 )       0
-   43 (     36,     0 )       0
-   44 (     48,     0 )       0
-   45 (     26,     0 )       0
-   46 (     26,     0 )       0
-   47 (     58,     0 )       0
-   48 (     58,     0 )       0
-   49 (     26,     0 )       0
-   50 (     26,     0 )       0
-   51 (     52,     0 )       0
-   52 (     52,     0 )       0
-   53 (     26,     0 )       0
-   54 (     26,     0 )       0
-   55 (     42,     0 )       0
-   56 (     42,     0 )       0
-   57 (     40,     0 )       0
-   58 (     54,     0 )       0
-   59 (     54,     0 )       0
-   60 (     30,     0 )       0
-   61 (     30,     0 )       0
-   62 (     50,     0 )       0
-   63 (     50,     0 )       0
-   64 (     40,     0 )       0
-   65 (     40,     0 )       0
-   66 (     14,     0 )       0
-   67 (     14,     0 )       0
-   68 (     50,     0 )       0
-   69 (     50,     0 )       0
-   70 (     30,     0 )       0
-   71 (     30,     0 )       0
-   72 (     54,     0 )       0
-   73 (     54,     0 )       0
-   74 (     40,     0 )       0
-   75 (     46,     0 )       0
-   76 (     46,     0 )       0
-   77 (     24,     0 )       0
-   78 (     24,     0 )       0
-   79 (     56,     0 )       0
-   80 (     56,     0 )       0
-   81 (     52,     0 )       0
-   82 (     52,     0 )       0
-   83 (     54,     0 )       0
-   84 (     54,     0 )       0
- number of -cosmo- surface points =     3464
- molecular surface =    715.772 angstrom**2
- molecular volume  =    412.758 angstrom**3
  ...... end of -cosmo- initialization ......
 
 
+ nat:                    84
+ ixmem:                360248
+ calling mnsol_interface()
  G(SMD-CDS) energy (kcal/mol)  =    -0.683
  SMD-CDS SASA (angstrom**2)    =   768.830
 
   int_init: cando_txs set to always be  F
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -5164,23 +11650,23 @@ Iterative solution of linear equations
           This is a Direct SCF calculation.
           AO basis - number of functions:   864
                      number of shells:   400
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
- 
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
               XC Information
               --------------
                      Hartree-Fock (Exact) Exchange  1.000          
                    CAM-Becke88 Exchange Functional  1.000          
               Lee-Yang-Parr Correlation Functional  1.000          
- 
+
            Range-Separation Parameters        
            ---------------------------
            Alpha           :  0.00
            Beta            :  1.00
            Gamma           :  0.33
            Short-Range HF  :     F
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  medium    
@@ -5194,13 +11680,13 @@ Iterative solution of linear equations
           Grid pruning is: on 
           Number of quadrature shells:  4012
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -5209,3333 +11695,31 @@ Iterative solution of linear equations
           dE  on:    start            ASAP                start   
           dE off:    2 iters        100 iters           100 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
 
  Loading old vectors from job with title :
 
+p2ta_VEMExc_StressTest: Porphyrin in DMSO
 
 
- 
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
- 
+
   Numbering of irreducible representations: 
- 
+
      1 ag          2 au          3 b1g         4 b1u         5 b2g     
      6 b2u         7 b3g         8 b3u     
- 
+
   Orbital symmetries:
- 
-     1 b1g         2 b2u         3 b3u         4 ag          5 b1g     
-     6 b2u         7 b3u         8 ag          9 ag         10 b3u     
-    11 b3u        12 ag         13 ag         14 b3u        15 b2u     
-    16 b1g        17 b3u        18 ag         19 b2u        20 b1g     
-    21 b2u        22 b1g        23 b3u        24 ag         25 b2u     
-    26 b1g        27 b3u        28 ag         29 b3u        30 ag      
-    31 b2u        32 b1g        33 ag         34 b3u        35 b2u     
-    36 b1g        37 b2u        38 b1g        39 ag         40 b3u     
-    41 b2u        42 ag         43 b1g        44 b2u        45 b3u     
-    46 ag         47 b1g        48 b2u        49 b3u        50 ag      
-    51 b2u        52 b1g        53 b3u        54 ag         55 b3u     
-    56 ag         57 b1g        58 b2u        59 ag         60 b3u     
-    61 ag         62 b3u        63 b2u        64 b1g        65 ag      
-    66 b3u        67 ag         68 b3u        69 b2u        70 b1g     
-    71 ag         72 b2u        73 b1g        74 b3u        75 ag      
-    76 b2u        77 b1g        78 b3u        79 ag         80 b2u     
-    81 b1g        82 b3u        83 b2u        84 ag         85 b3u     
-    86 ag         87 b3u        88 b1g        89 b2u        90 ag      
-    91 b1g        92 b3u        93 ag         94 b3u        95 b2u     
-    96 b1g        97 ag         98 ag         99 b3u       100 b2u     
-   101 b1g       102 b2u       103 b3u       104 b1g       105 ag      
-   106 b3u       107 b2u       108 b1g       109 ag        110 b2u     
-   111 ag        112 b1g       113 b2u       114 b3u       115 b1g     
-   116 ag        117 b3u       118 b3u       119 ag        120 b2u     
-   121 b1g       122 b3u       123 b1u       124 ag        125 b2g     
-   126 b2u       127 b3u       128 ag        129 b1u       130 b2g     
-   131 b3g       132 au        133 b3u       134 b1g       135 b2u     
-   136 b2u       137 b1g       138 b2u       139 ag        140 b3u     
-   141 b1u       142 ag        143 b1g       144 b3u       145 b2g     
-   146 b2u       147 b1u       148 b1g       149 ag        150 b3u     
-   151 b2u       152 ag        153 b3u       154 b2g       155 ag      
-   156 b1g       157 b3g       158 b2u       159 b3u       160 ag      
-   161 b1g       162 b2u       163 b1g       164 au        165 b1g     
-   166 b2u       167 b3g       168 b1g       169 au        170 b2u     
-   171 b1u       172 ag        173 b3u       174 b2g       175 b3g     
-   176 b1u       177 au        178 b3u       179 ag        180 b2g     
-   181 b1u       182 b3g       183 au        184 b3u       185 ag      
-   186 b2g       187 b1u       188 b2g       189 b3g       190 b1u     
-   191 b2g       192 au        193 b3g       194 b1u       195 b2g     
-   196 au        197 b3g       198 b1u       199 b2g       200 au      
-   201 b3g       202 au        203 b1u     
- 
-   Time after variat. SCF:   1376.6
-   Time prior to 1st pass:   1376.6
 
- Grid_pts file          = /scratch/p2ta-vem.gridpts.000
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      3        Max. recs in file   =    162262
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.03            13033714
-          Stack Space remaining (MW):      157.27           157274388
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
-     COSMO solvation phase
- d= 0,ls=0.0          1  -2419.3249596900 -9.00D+03  4.85D-11            1457.9
- d= 0,ls=0.0          2  -2419.3249596900  0.00D+00  5.16D-11            1539.5
-
-
-         Total DFT energy =    -2419.324959689995
-      One electron energy =   -16395.991680088046
-           Coulomb energy =     7726.648972786621
-    Exchange-Corr. energy =     -336.435279959433
- Nuclear repulsion energy =     6581.279899957257
-
- Numeric. integr. density =      386.000131743142
-
-     Total iterative time =    163.0s
-
-
- 
-                  Occupations of the irreducible representations
-                  ----------------------------------------------
- 
-                     irrep           alpha         beta
-                     --------     --------     --------
-                     ag               45.0         45.0
-                     au                6.0          6.0
-                     b1g              36.0         36.0
-                     b1u               9.0          9.0
-                     b2g               9.0          9.0
-                     b2u              38.0         38.0
-                     b3g               7.0          7.0
-                     b3u              43.0         43.0
- 
- 
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
- 
- Vector   58  Occ=2.000000D+00  E=-1.007757D+01  Symmetry=b2u
-              MO Center=  6.2D-15,  4.5D-17, -1.0D-49, r^2= 1.4D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.497440   3 C  s                19     -0.497440   4 C  s         
-   833      0.497440  81 C  s               847     -0.497440  82 C  s         
- 
- Vector   59  Occ=2.000000D+00  E=-1.110466D+00  Symmetry=ag
-              MO Center= -8.6D-16, -4.2D-17, -4.5D-29, r^2= 1.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   366      0.134276  37 N  s               380      0.134276  38 N  s         
-   482      0.134276  47 N  s               496      0.134276  48 N  s         
-   362      0.128707  37 N  s               376      0.128707  38 N  s         
-   478      0.128707  47 N  s               492      0.128707  48 N  s         
- 
- Vector   60  Occ=2.000000D+00  E=-1.106814D+00  Symmetry=b3u
-              MO Center= -5.0D-16, -6.6D-17, -2.1D-30, r^2= 1.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   366      0.137589  37 N  s               380      0.137589  38 N  s         
-   482     -0.137589  47 N  s               496     -0.137589  48 N  s         
- 
- Vector   61  Occ=2.000000D+00  E=-1.097970D+00  Symmetry=ag
-              MO Center= -2.2D-15,  1.4D-16,  6.6D-45, r^2= 6.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   176      0.180511  20 N  s               190      0.180511  21 N  s         
-   672      0.180511  64 N  s               686      0.180511  65 N  s         
-   172      0.155725  20 N  s               186      0.155725  21 N  s         
-   668      0.155725  64 N  s               682      0.155725  65 N  s         
- 
- Vector   62  Occ=2.000000D+00  E=-1.097459D+00  Symmetry=b3u
-              MO Center=  8.9D-16,  1.2D-16, -4.8D-46, r^2= 6.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   176      0.175593  20 N  s               190      0.175593  21 N  s         
-   672     -0.175593  64 N  s               686     -0.175593  65 N  s         
-   172      0.151256  20 N  s               186      0.151256  21 N  s         
-   668     -0.151256  64 N  s               682     -0.151256  65 N  s         
- 
- Vector   63  Occ=2.000000D+00  E=-1.096701D+00  Symmetry=b2u
-              MO Center= -2.7D-15,  5.6D-17,  1.8D-45, r^2= 6.7D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   176      0.188933  20 N  s               190     -0.188933  21 N  s         
-   672      0.188933  64 N  s               686     -0.188933  65 N  s         
-   172      0.161719  20 N  s               186     -0.161719  21 N  s         
-   668      0.161719  64 N  s               682     -0.161719  65 N  s         
- 
- Vector   64  Occ=2.000000D+00  E=-1.096700D+00  Symmetry=b1g
-              MO Center=  1.3D-15,  2.9D-17, -1.4D-46, r^2= 6.7D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   176      0.188949  20 N  s               190     -0.188949  21 N  s         
-   672     -0.188949  64 N  s               686      0.188949  65 N  s         
-   172      0.161718  20 N  s               186     -0.161718  21 N  s         
-   668     -0.161718  64 N  s               682      0.161718  65 N  s         
- 
- Vector   65  Occ=2.000000D+00  E=-1.058664D+00  Symmetry=ag
-              MO Center= -1.4D-15,  1.6D-17, -1.1D-28, r^2= 2.6D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   264      0.201652  28 N  s               598      0.201652  57 N  s         
-   260      0.185440  28 N  s               594      0.185440  57 N  s         
- 
- Vector   66  Occ=2.000000D+00  E=-1.054664D+00  Symmetry=b3u
-              MO Center= -1.4D-15,  1.9D-17, -7.1D-29, r^2= 3.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   264      0.189638  28 N  s               598     -0.189638  57 N  s         
-   260      0.176996  28 N  s               594     -0.176996  57 N  s         
- 
- Vector   67  Occ=2.000000D+00  E=-1.050467D+00  Symmetry=ag
-              MO Center= -8.9D-16, -6.9D-17,  1.2D-22, r^2= 1.1D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    98      0.199562  11 N  s               764      0.199562  74 N  s         
-    94      0.192750  11 N  s               760      0.192750  74 N  s         
- 
- Vector   68  Occ=2.000000D+00  E=-1.050280D+00  Symmetry=b3u
-              MO Center=  1.8D-15, -3.0D-18,  7.0D-38, r^2= 9.7D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    98      0.189142  11 N  s               764     -0.189142  74 N  s         
-    94      0.182430  11 N  s               760     -0.182430  74 N  s         
- 
- Vector   69  Occ=2.000000D+00  E=-1.033455D+00  Symmetry=b2u
-              MO Center= -9.1D-09,  3.6D-12,  2.6D-14, r^2= 8.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   366      0.202372  37 N  s               380     -0.202372  38 N  s         
-   482      0.202372  47 N  s               496     -0.202372  48 N  s         
-   362      0.184054  37 N  s               376     -0.184054  38 N  s         
-   478      0.184054  47 N  s               492     -0.184054  48 N  s         
- 
- Vector   70  Occ=2.000000D+00  E=-1.029800D+00  Symmetry=b1g
-              MO Center=  9.1D-09, -4.2D-17,  3.1D-23, r^2= 8.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   366      0.215460  37 N  s               380     -0.215460  38 N  s         
-   482     -0.215460  47 N  s               496      0.215460  48 N  s         
-   362      0.187588  37 N  s               376     -0.187588  38 N  s         
-   478     -0.187588  47 N  s               492      0.187588  48 N  s         
- 
- Vector   71  Occ=2.000000D+00  E=-9.637377D-01  Symmetry=ag
-              MO Center= -1.2D-09,  1.1D-11,  4.4D-14, r^2= 6.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   420      0.160043  42 C  s               434      0.160043  43 C  s         
- 
- Vector   72  Occ=2.000000D+00  E=-9.339807D-01  Symmetry=b2u
-              MO Center= -6.5D-09,  6.6D-10,  3.6D-14, r^2= 6.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   274      0.103252  29 C  s               288     -0.103252  30 C  s         
-   566      0.103252  55 C  s               580     -0.103252  56 C  s         
- 
- Vector   73  Occ=2.000000D+00  E=-9.333372D-01  Symmetry=b1g
-              MO Center=  6.7D-09,  7.0D-17, -1.8D-23, r^2= 6.6D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   274      0.102002  29 C  s               288     -0.102002  30 C  s         
-   566     -0.102002  55 C  s               580      0.102002  56 C  s         
-    66     -0.092415   9 C  s                80      0.092415  10 C  s         
-   774      0.092415  75 C  s               788     -0.092415  76 C  s         
- 
- Vector   74  Occ=2.000000D+00  E=-9.102824D-01  Symmetry=b3u
-              MO Center=  1.4D-11,  1.4D-16, -2.7D-25, r^2= 7.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   228     -0.107215  24 C  s               242     -0.107215  25 C  s         
-   612      0.107215  60 C  s               626      0.107215  61 C  s         
-   112      0.106642  14 C  s               126      0.106642  15 C  s         
-   728     -0.106642  70 C  s               742     -0.106642  71 C  s         
- 
- Vector   75  Occ=2.000000D+00  E=-9.101200D-01  Symmetry=ag
-              MO Center= -8.9D-16, -6.3D-10,  1.9D-24, r^2= 7.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   228     -0.107924  24 C  s               242     -0.107924  25 C  s         
-   612     -0.107924  60 C  s               626     -0.107924  61 C  s         
-   112      0.105733  14 C  s               126      0.105733  15 C  s         
-   728      0.105733  70 C  s               742      0.105733  71 C  s         
- 
- Vector   76  Occ=2.000000D+00  E=-9.048355D-01  Symmetry=b2u
-              MO Center=  1.3D-15,  5.7D-12,  1.3D-25, r^2= 6.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    66      0.099517   9 C  s                80     -0.099517  10 C  s         
-   774      0.099517  75 C  s               788     -0.099517  76 C  s         
-   302      0.089912  31 C  s               316     -0.089912  32 C  s         
-   538      0.089912  53 C  s               552     -0.089912  54 C  s         
- 
- Vector   77  Occ=2.000000D+00  E=-9.029725D-01  Symmetry=b1g
-              MO Center= -6.9D-10, -5.4D-09, -5.5D-13, r^2= 7.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    66      0.088946   9 C  s                80     -0.088946  10 C  s         
-   774     -0.088946  75 C  s               788      0.088946  76 C  s         
-   302      0.085870  31 C  s               316     -0.085870  32 C  s         
-   538     -0.085870  53 C  s               552      0.085870  54 C  s         
-    38      0.084251   7 C  s                52     -0.084251   8 C  s         
- 
- Vector   78  Occ=2.000000D+00  E=-9.023166D-01  Symmetry=b3u
-              MO Center=  1.1D-10,  5.9D-09, -1.9D-22, r^2= 7.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   176      0.130583  20 N  s               190      0.130583  21 N  s         
-   672     -0.130583  64 N  s               686     -0.130583  65 N  s         
-   140     -0.117885  16 C  s               154     -0.117885  17 C  s         
-   200     -0.117680  22 C  s               214     -0.117680  23 C  s         
-   640      0.117680  62 C  s               654      0.117680  63 C  s         
- 
- Vector   79  Occ=2.000000D+00  E=-9.018659D-01  Symmetry=ag
-              MO Center=  4.4D-16, -2.6D-12, -1.5D-24, r^2= 7.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   176      0.133323  20 N  s               190      0.133323  21 N  s         
-   672      0.133323  64 N  s               686      0.133323  65 N  s         
-   140     -0.120769  16 C  s               154     -0.120769  17 C  s         
-   700     -0.120769  68 C  s               714     -0.120769  69 C  s         
- 
- Vector   80  Occ=2.000000D+00  E=-8.995914D-01  Symmetry=b2u
-              MO Center=  4.4D-10, -7.1D-12, -1.0D-23, r^2= 7.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   176      0.141221  20 N  s               190     -0.141221  21 N  s         
-   672      0.141221  64 N  s               686     -0.141221  65 N  s         
- 
- Vector   81  Occ=2.000000D+00  E=-8.989737D-01  Symmetry=b1g
-              MO Center= -3.2D-10, -6.5D-17, -1.2D-22, r^2= 7.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   176      0.139521  20 N  s               190     -0.139521  21 N  s         
-   672     -0.139521  64 N  s               686      0.139521  65 N  s         
- 
- Vector   82  Occ=2.000000D+00  E=-8.826766D-01  Symmetry=b3u
-              MO Center= -1.4D-09, -8.3D-11,  4.7D-13, r^2= 1.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   390      0.143983  39 C  s               404      0.143983  40 C  s         
-   450     -0.143983  45 C  s               464     -0.143983  46 C  s         
-   264      0.136295  28 N  s               598     -0.136295  57 N  s         
-   334     -0.134410  35 C  s               348     -0.134410  36 C  s         
-   506      0.134410  49 C  s               520      0.134410  50 C  s         
- 
- Vector   83  Occ=2.000000D+00  E=-8.717721D-01  Symmetry=b2u
-              MO Center=  1.2D-10, -3.2D-12, -2.3D-24, r^2= 1.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   420      0.204172  42 C  s               434     -0.204172  43 C  s         
-   424      0.171589  42 C  s               438     -0.171589  43 C  s         
- 
- Vector   84  Occ=2.000000D+00  E=-8.649671D-01  Symmetry=ag
-              MO Center= -4.4D-11, -2.4D-11, -2.1D-23, r^2= 1.3D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.178381   3 C  s                20      0.178381   4 C  s         
-   834      0.178381  81 C  s               848      0.178381  82 C  s         
-    98     -0.176300  11 N  s               764     -0.176300  74 N  s         
-    94     -0.158103  11 N  s               760     -0.158103  74 N  s         
- 
- Vector   85  Occ=2.000000D+00  E=-8.649449D-01  Symmetry=b3u
-              MO Center= -2.7D-13, -1.8D-11,  1.5D-24, r^2= 1.3D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.178274   3 C  s                20      0.178274   4 C  s         
-   834     -0.178274  81 C  s               848     -0.178274  82 C  s         
-    98     -0.176607  11 N  s               764      0.176607  74 N  s         
-    94     -0.158329  11 N  s               760      0.158329  74 N  s         
- 
- Vector   86  Occ=2.000000D+00  E=-8.552612D-01  Symmetry=ag
-              MO Center=  3.8D-11, -4.2D-13,  5.3D-24, r^2= 7.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    66      0.121429   9 C  s                80      0.121429  10 C  s         
-   774      0.121429  75 C  s               788      0.121429  76 C  s         
-   274      0.120720  29 C  s               288      0.120720  30 C  s         
-   566      0.120720  55 C  s               580      0.120720  56 C  s         
- 
- Vector   87  Occ=2.000000D+00  E=-8.549883D-01  Symmetry=b3u
-              MO Center=  8.0D-13, -3.3D-10,  3.4D-23, r^2= 7.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    66      0.122781   9 C  s                80      0.122781  10 C  s         
-   774     -0.122781  75 C  s               788     -0.122781  76 C  s         
-   274      0.120059  29 C  s               288      0.120059  30 C  s         
-   566     -0.120059  55 C  s               580     -0.120059  56 C  s         
- 
- Vector   88  Occ=2.000000D+00  E=-8.349748D-01  Symmetry=b1g
-              MO Center=  7.4D-14,  3.7D-11, -1.5D-24, r^2= 6.7D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   228      0.094883  24 C  s               242     -0.094883  25 C  s         
-   612     -0.094883  60 C  s               626      0.094883  61 C  s         
-    38      0.093205   7 C  s                52     -0.093205   8 C  s         
-   802     -0.093205  77 C  s               816      0.093205  78 C  s         
-   302     -0.090291  31 C  s               316      0.090291  32 C  s         
- 
- Vector   89  Occ=2.000000D+00  E=-8.283813D-01  Symmetry=b2u
-              MO Center=  2.2D-10, -3.9D-12, -3.0D-23, r^2= 6.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   302     -0.095513  31 C  s               316      0.095513  32 C  s         
-   538     -0.095513  53 C  s               552      0.095513  54 C  s         
-    38      0.093484   7 C  s                52     -0.093484   8 C  s         
-   802      0.093484  77 C  s               816     -0.093484  78 C  s         
-   112     -0.088096  14 C  s               126      0.088096  15 C  s         
- 
- Vector   90  Occ=2.000000D+00  E=-8.275893D-01  Symmetry=ag
-              MO Center=  2.6D-09, -8.6D-12, -1.2D-22, r^2= 1.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   264      0.166016  28 N  s               598      0.166016  57 N  s         
- 
- Vector   91  Occ=2.000000D+00  E=-7.798710D-01  Symmetry=b1g
-              MO Center= -1.2D-11, -6.5D-12,  3.9D-25, r^2= 4.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   363      0.121920  37 N  px              377     -0.121920  38 N  px        
-   479      0.121920  47 N  px              493     -0.121920  48 N  px        
- 
- Vector   92  Occ=2.000000D+00  E=-7.763212D-01  Symmetry=b3u
-              MO Center=  5.0D-12, -2.6D-12,  2.4D-24, r^2= 2.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   264      0.144071  28 N  s               598     -0.144071  57 N  s         
- 
- Vector   93  Occ=2.000000D+00  E=-7.733525D-01  Symmetry=ag
-              MO Center= -2.3D-12, -1.0D-12, -4.4D-24, r^2= 6.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    66     -0.080103   9 C  s                80     -0.080103  10 C  s         
-   774     -0.080103  75 C  s               788     -0.080103  76 C  s         
-   304     -0.079397  31 C  py              318      0.079397  32 C  py        
-   540     -0.079397  53 C  py              554      0.079397  54 C  py        
-   228     -0.078740  24 C  s               242     -0.078740  25 C  s         
- 
- Vector   94  Occ=2.000000D+00  E=-7.730042D-01  Symmetry=b3u
-              MO Center= -1.2D-12, -4.2D-13, -9.3D-24, r^2= 6.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   336      0.086572  35 C  py              350     -0.086572  36 C  py        
-   508     -0.086572  49 C  py              522      0.086572  50 C  py        
- 
- Vector   95  Occ=2.000000D+00  E=-7.624285D-01  Symmetry=b2u
-              MO Center= -2.1D-09, -2.7D-10, -4.1D-13, r^2= 7.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   302      0.080831  31 C  s               316     -0.080831  32 C  s         
-   538      0.080831  53 C  s               552     -0.080831  54 C  s         
-    38      0.080145   7 C  s                52     -0.080145   8 C  s         
-   802      0.080145  77 C  s               816     -0.080145  78 C  s         
-   229     -0.075244  24 C  px              243      0.075244  25 C  px        
- 
- Vector   96  Occ=2.000000D+00  E=-7.465911D-01  Symmetry=b1g
-              MO Center=  2.1D-09, -4.6D-12,  5.3D-24, r^2= 5.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   262      0.103849  28 N  py              596     -0.103849  57 N  py        
-   363     -0.100686  37 N  px              377      0.100686  38 N  px        
-   479     -0.100686  47 N  px              493      0.100686  48 N  px        
-   421      0.095540  42 C  px              435     -0.095540  43 C  px        
- 
- Vector   97  Occ=2.000000D+00  E=-7.299185D-01  Symmetry=ag
-              MO Center= -5.6D-11,  1.7D-11,  3.2D-24, r^2= 1.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   392      0.174986  39 C  py              406     -0.174986  40 C  py        
-   452      0.174986  45 C  py              466     -0.174986  46 C  py        
-   420     -0.159737  42 C  s               434     -0.159737  43 C  s         
- 
- Vector   98  Occ=2.000000D+00  E=-7.104572D-01  Symmetry=ag
-              MO Center= -1.4D-12,  7.1D-11, -4.9D-23, r^2= 7.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   174      0.160555  20 N  py              188     -0.160555  21 N  py        
-   670      0.160555  64 N  py              684     -0.160555  65 N  py        
- 
- Vector   99  Occ=2.000000D+00  E=-7.100500D-01  Symmetry=b3u
-              MO Center= -3.1D-10,  1.1D-09, -3.1D-13, r^2= 7.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   174      0.158735  20 N  py              188     -0.158735  21 N  py        
-   670     -0.158735  64 N  py              684      0.158735  65 N  py        
- 
- Vector  100  Occ=2.000000D+00  E=-7.066386D-01  Symmetry=b2u
-              MO Center=  1.3D-12, -1.0D-13, -3.0D-24, r^2= 6.6D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   140     -0.091181  16 C  s               154      0.091181  17 C  s         
-   230     -0.090894  24 C  py              244     -0.090894  25 C  py        
-   614     -0.090894  60 C  py              628     -0.090894  61 C  py        
-   700     -0.091181  68 C  s               714      0.091181  69 C  s         
-   424      0.085617  42 C  s               438     -0.085617  43 C  s         
- 
- Vector  101  Occ=2.000000D+00  E=-7.024484D-01  Symmetry=b1g
-              MO Center= -1.7D-11, -5.1D-10, -4.3D-22, r^2= 8.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   174      0.121994  20 N  py              188      0.121994  21 N  py        
-   670     -0.121994  64 N  py              684     -0.121994  65 N  py        
- 
- Vector  102  Occ=2.000000D+00  E=-7.016148D-01  Symmetry=b2u
-              MO Center=  2.2D-14,  2.4D-14,  1.1D-25, r^2= 7.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   174      0.161832  20 N  py              188      0.161832  21 N  py        
-   670      0.161832  64 N  py              684      0.161832  65 N  py        
- 
- Vector  103  Occ=2.000000D+00  E=-6.951310D-01  Symmetry=b3u
-              MO Center= -3.2D-12, -2.2D-13, -1.6D-24, r^2= 6.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   173      0.111699  20 N  px              187      0.111699  21 N  px        
-   669      0.111699  64 N  px              683      0.111699  65 N  px        
- 
- Vector  104  Occ=2.000000D+00  E=-6.950285D-01  Symmetry=b1g
-              MO Center= -2.2D-11, -3.8D-10, -8.9D-24, r^2= 7.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   174      0.121965  20 N  py              188      0.121965  21 N  py        
-   670     -0.121965  64 N  py              684     -0.121965  65 N  py        
- 
- Vector  105  Occ=2.000000D+00  E=-6.924939D-01  Symmetry=ag
-              MO Center= -2.3D-11,  5.4D-12, -2.5D-23, r^2= 7.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   173      0.146814  20 N  px              187      0.146814  21 N  px        
-   669     -0.146814  64 N  px              683     -0.146814  65 N  px        
- 
- Vector  106  Occ=2.000000D+00  E=-6.882611D-01  Symmetry=b3u
-              MO Center= -1.9D-12,  6.5D-13, -8.3D-22, r^2= 7.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   229      0.101151  24 C  px              243      0.101151  25 C  px        
-   613      0.101151  60 C  px              627      0.101151  61 C  px        
- 
- Vector  107  Occ=2.000000D+00  E=-6.869422D-01  Symmetry=b2u
-              MO Center=  3.6D-09,  3.1D-11, -4.8D-14, r^2= 7.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   278      0.139091  29 C  s               292     -0.139091  30 C  s         
-   570      0.139091  55 C  s               584     -0.139091  56 C  s         
-   173     -0.134993  20 N  px              187      0.134993  21 N  px        
-   669      0.134993  64 N  px              683     -0.134993  65 N  px        
- 
- Vector  108  Occ=2.000000D+00  E=-6.856506D-01  Symmetry=b1g
-              MO Center= -3.6D-09, -1.4D-10, -4.5D-23, r^2= 6.7D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   278      0.145103  29 C  s               292     -0.145103  30 C  s         
-   570     -0.145103  55 C  s               584      0.145103  56 C  s         
- 
- Vector  109  Occ=2.000000D+00  E=-6.839338D-01  Symmetry=ag
-              MO Center= -5.3D-13,  1.4D-10, -2.9D-23, r^2= 6.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   336      0.097977  35 C  py              350     -0.097977  36 C  py        
-   508      0.097977  49 C  py              522     -0.097977  50 C  py        
-   229      0.095511  24 C  px              243      0.095511  25 C  px        
-   613     -0.095511  60 C  px              627     -0.095511  61 C  px        
- 
- Vector  110  Occ=2.000000D+00  E=-6.746964D-01  Symmetry=b2u
-              MO Center= -1.4D-09, -8.9D-11,  2.1D-12, r^2= 4.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   262      0.151521  28 N  py              596      0.151521  57 N  py        
- 
- Vector  111  Occ=2.000000D+00  E=-6.647160D-01  Symmetry=ag
-              MO Center= -9.2D-10,  1.5D-10, -9.7D-14, r^2= 1.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   363      0.201312  37 N  px              377      0.201312  38 N  px        
-   479     -0.201312  47 N  px              493     -0.201312  48 N  px        
- 
- Vector  112  Occ=2.000000D+00  E=-6.568301D-01  Symmetry=b1g
-              MO Center=  1.4D-09, -3.7D-11, -8.9D-23, r^2= 1.1D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    96      0.182518  11 N  py              762     -0.182518  74 N  py        
- 
- Vector  113  Occ=2.000000D+00  E=-6.556278D-01  Symmetry=b2u
-              MO Center=  8.0D-12,  3.4D-11, -3.0D-23, r^2= 1.1D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    96      0.173537  11 N  py              762      0.173537  74 N  py        
- 
- Vector  114  Occ=2.000000D+00  E=-6.518094D-01  Symmetry=b3u
-              MO Center=  5.3D-11,  1.5D-13, -1.4D-22, r^2= 2.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   392      0.188061  39 C  py              406     -0.188061  40 C  py        
-   452     -0.188061  45 C  py              466      0.188061  46 C  py        
- 
- Vector  115  Occ=2.000000D+00  E=-6.230919D-01  Symmetry=b1g
-              MO Center= -1.7D-10, -5.0D-11,  1.4D-24, r^2= 4.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   262      0.186308  28 N  py              596     -0.186308  57 N  py        
- 
- Vector  116  Occ=2.000000D+00  E=-6.228399D-01  Symmetry=ag
-              MO Center= -9.0D-12, -8.0D-11, -1.5D-24, r^2= 8.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.122753   3 C  px               21      0.122753   4 C  px        
-   835     -0.122753  81 C  px              849     -0.122753  82 C  px        
- 
- Vector  117  Occ=2.000000D+00  E=-6.222606D-01  Symmetry=b3u
-              MO Center=  1.0D-09, -1.2D-13, -3.9D-23, r^2= 7.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.118788   3 C  px               21      0.118788   4 C  px        
-   835      0.118788  81 C  px              849      0.118788  82 C  px        
-   336      0.108757  35 C  py              350     -0.108757  36 C  py        
-   508     -0.108757  49 C  py              522      0.108757  50 C  py        
- 
- Vector  118  Occ=2.000000D+00  E=-6.094278D-01  Symmetry=b3u
-              MO Center=  2.2D-11, -2.2D-14,  4.1D-24, r^2= 1.1D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.152814   3 C  px               21      0.152814   4 C  px        
-   835      0.152814  81 C  px              849      0.152814  82 C  px        
- 
- Vector  119  Occ=2.000000D+00  E=-6.091056D-01  Symmetry=ag
-              MO Center= -1.1D-11,  4.2D-11,  1.3D-23, r^2= 1.1D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.151371   3 C  px               21      0.151371   4 C  px        
-   835     -0.151371  81 C  px              849     -0.151371  82 C  px        
- 
- Vector  120  Occ=2.000000D+00  E=-6.073480D-01  Symmetry=b2u
-              MO Center=  2.8D-11,  2.6D-10, -2.8D-13, r^2= 6.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   262      0.133860  28 N  py              596      0.133860  57 N  py        
-   275      0.121593  29 C  px              289     -0.121593  30 C  px        
-   567     -0.121593  55 C  px              581      0.121593  56 C  px        
- 
- Vector  121  Occ=2.000000D+00  E=-5.882672D-01  Symmetry=b1g
-              MO Center=  4.2D-10,  8.6D-12, -7.8D-24, r^2= 6.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   278      0.121324  29 C  s               292     -0.121324  30 C  s         
-   570     -0.121324  55 C  s               584      0.121324  56 C  s         
-   338     -0.116762  35 C  s               352      0.116762  36 C  s         
-   510      0.116762  49 C  s               524     -0.116762  50 C  s         
-   421      0.111081  42 C  px              435     -0.111081  43 C  px        
- 
- Vector  122  Occ=2.000000D+00  E=-5.880067D-01  Symmetry=b3u
-              MO Center=  2.7D-10,  3.1D-13,  3.1D-23, r^2= 3.6D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   391     -0.131048  39 C  px              405     -0.131048  40 C  px        
-   451     -0.131048  45 C  px              465     -0.131048  46 C  px        
-   363      0.127477  37 N  px              377      0.127477  38 N  px        
-   479      0.127477  47 N  px              493      0.127477  48 N  px        
-   276      0.124298  29 C  py              290     -0.124298  30 C  py        
- 
- Vector  123  Occ=2.000000D+00  E=-5.867709D-01  Symmetry=b1u
-              MO Center= -3.5D-10,  9.4D-12, -3.1D-12, r^2= 1.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   365      0.141505  37 N  pz              379      0.141505  38 N  pz        
-   481      0.141505  47 N  pz              495      0.141505  48 N  pz        
-   337      0.140432  35 C  pz              351      0.140432  36 C  pz        
-   509      0.140432  49 C  pz              523      0.140432  50 C  pz        
-   393      0.130463  39 C  pz              407      0.130463  40 C  pz        
- 
- Vector  124  Occ=2.000000D+00  E=-5.860151D-01  Symmetry=ag
-              MO Center= -1.0D-11,  8.6D-11,  3.1D-12, r^2= 4.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   276      0.140462  29 C  py              290     -0.140462  30 C  py        
-   568      0.140462  55 C  py              582     -0.140462  56 C  py        
- 
- Vector  125  Occ=2.000000D+00  E=-5.761118D-01  Symmetry=b2g
-              MO Center=  8.2D-10,  3.1D-11, -1.7D-12, r^2= 2.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   337      0.153275  35 C  pz              351      0.153275  36 C  pz        
-   509     -0.153275  49 C  pz              523     -0.153275  50 C  pz        
- 
- Vector  126  Occ=2.000000D+00  E=-5.631439D-01  Symmetry=b2u
-              MO Center= -4.5D-12, -5.6D-12, -1.6D-24, r^2= 5.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   424      0.149663  42 C  s               438     -0.149663  43 C  s         
-   335      0.135243  35 C  px              349     -0.135243  36 C  px        
-   507     -0.135243  49 C  px              521      0.135243  50 C  px        
- 
- Vector  127  Occ=2.000000D+00  E=-5.609567D-01  Symmetry=b3u
-              MO Center=  3.9D-09,  6.1D-10, -1.3D-12, r^2= 7.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   142     -0.095919  16 C  py              156      0.095919  17 C  py        
-   702      0.095919  68 C  py              716     -0.095919  69 C  py        
-    67      0.092750   9 C  px               81      0.092750  10 C  px        
-   275     -0.093118  29 C  px              289     -0.093118  30 C  px        
-   567     -0.093118  55 C  px              581     -0.093118  56 C  px        
- 
- Vector  128  Occ=2.000000D+00  E=-5.603142D-01  Symmetry=ag
-              MO Center= -1.6D-09,  1.7D-09, -1.9D-12, r^2= 8.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   142      0.113208  16 C  py              156     -0.113208  17 C  py        
-   702      0.113208  68 C  py              716     -0.113208  69 C  py        
- 
- Vector  129  Occ=2.000000D+00  E=-5.562810D-01  Symmetry=b1u
-              MO Center= -2.6D-10,  9.6D-17,  1.7D-12, r^2= 6.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   175      0.152108  20 N  pz              189      0.152108  21 N  pz        
-   671      0.152108  64 N  pz              685      0.152108  65 N  pz        
- 
- Vector  130  Occ=2.000000D+00  E=-5.531122D-01  Symmetry=b2g
-              MO Center= -1.1D-11, -1.7D-18,  2.0D-12, r^2= 7.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   175      0.148813  20 N  pz              189      0.148813  21 N  pz        
-   671     -0.148813  64 N  pz              685     -0.148813  65 N  pz        
- 
- Vector  131  Occ=2.000000D+00  E=-5.513198D-01  Symmetry=b3g
-              MO Center= -8.9D-16, -5.9D-12, -4.0D-13, r^2= 6.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   175      0.172811  20 N  pz              189     -0.172811  21 N  pz        
-   671      0.172811  64 N  pz              685     -0.172811  65 N  pz        
- 
- Vector  132  Occ=2.000000D+00  E=-5.513150D-01  Symmetry=au
-              MO Center=  0.0D+00, -2.7D-11,  1.9D-13, r^2= 6.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   175      0.172840  20 N  pz              189     -0.172840  21 N  pz        
-   671     -0.172840  64 N  pz              685      0.172840  65 N  pz        
- 
- Vector  133  Occ=2.000000D+00  E=-5.497241D-01  Symmetry=b3u
-              MO Center= -2.4D-09, -2.1D-13,  1.5D-12, r^2= 3.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   421      0.178230  42 C  px              435      0.178230  43 C  px        
- 
- Vector  134  Occ=2.000000D+00  E=-5.472221D-01  Symmetry=b1g
-              MO Center= -1.2D-10, -6.1D-10, -2.0D-23, r^2= 7.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   174      0.121026  20 N  py              188      0.121026  21 N  py        
-   670     -0.121026  64 N  py              684     -0.121026  65 N  py        
-   202      0.111752  22 C  py              216      0.111752  23 C  py        
-   642     -0.111752  62 C  py              656     -0.111752  63 C  py        
- 
- Vector  135  Occ=2.000000D+00  E=-5.472159D-01  Symmetry=b2u
-              MO Center= -4.2D-13, -1.4D-09,  1.5D-24, r^2= 6.7D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   174      0.119150  20 N  py              188      0.119150  21 N  py        
-   670      0.119150  64 N  py              684      0.119150  65 N  py        
-   202      0.109456  22 C  py              216      0.109456  23 C  py        
-   642      0.109456  62 C  py              656      0.109456  63 C  py        
- 
- Vector  136  Occ=2.000000D+00  E=-5.469740D-01  Symmetry=b2u
-              MO Center= -3.7D-13, -2.1D-10,  9.8D-25, r^2= 1.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   422      0.305966  42 C  py              436      0.305966  43 C  py        
-   417     -0.180223  41 H  s               447      0.180223  44 H  s         
-   418     -0.153328  41 H  s               448      0.153328  44 H  s         
- 
- Vector  137  Occ=2.000000D+00  E=-5.417760D-01  Symmetry=b1g
-              MO Center= -1.8D-10, -4.1D-10,  4.0D-23, r^2= 7.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   142     -0.102186  16 C  py              156     -0.102186  17 C  py        
-   702      0.102186  68 C  py              716      0.102186  69 C  py        
-   113      0.099294  14 C  px              127     -0.099294  15 C  px        
-   729      0.099294  70 C  px              743     -0.099294  71 C  px        
-   174     -0.097931  20 N  py              188     -0.097931  21 N  py        
- 
- Vector  138  Occ=2.000000D+00  E=-5.382352D-01  Symmetry=b2u
-              MO Center= -2.2D-15, -5.8D-10, -8.2D-24, r^2= 7.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   141      0.112149  16 C  px              155     -0.112149  17 C  px        
-   701     -0.112149  68 C  px              715      0.112149  69 C  px        
-   304     -0.101507  31 C  py              318     -0.101507  32 C  py        
-   540     -0.101507  53 C  py              554     -0.101507  54 C  py        
- 
- Vector  139  Occ=2.000000D+00  E=-5.378705D-01  Symmetry=ag
-              MO Center= -9.6D-11, -9.5D-11,  2.9D-14, r^2= 8.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   174      0.103446  20 N  py              188     -0.103446  21 N  py        
-   670      0.103446  64 N  py              684     -0.103446  65 N  py        
-   202      0.099636  22 C  py              216     -0.099636  23 C  py        
-   642      0.099636  62 C  py              656     -0.099636  63 C  py        
- 
- Vector  140  Occ=2.000000D+00  E=-5.345064D-01  Symmetry=b3u
-              MO Center= -5.7D-10,  5.9D-13,  4.3D-15, r^2= 7.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   202      0.103427  22 C  py              216     -0.103427  23 C  py        
-   642     -0.103427  62 C  py              656      0.103427  63 C  py        
-   421      0.098132  42 C  px              435      0.098132  43 C  px        
-    67      0.095181   9 C  px               81      0.095181  10 C  px        
-   775      0.095181  75 C  px              789      0.095181  76 C  px        
- 
- Vector  141  Occ=2.000000D+00  E=-5.247267D-01  Symmetry=b1u
-              MO Center= -1.8D-09,  4.7D-11,  3.3D-13, r^2= 6.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   263     -0.134647  28 N  pz              597     -0.134647  57 N  pz        
-    97      0.128696  11 N  pz              763      0.128696  74 N  pz        
- 
- Vector  142  Occ=2.000000D+00  E=-5.219838D-01  Symmetry=ag
-              MO Center=  8.2D-11, -1.2D-10, -9.8D-14, r^2= 7.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.144455   3 C  py               22     -0.144455   4 C  py        
-   836      0.144455  81 C  py              850     -0.144455  82 C  py        
- 
- Vector  143  Occ=2.000000D+00  E=-5.209002D-01  Symmetry=b1g
-              MO Center= -9.6D-12,  2.6D-10,  1.4D-23, r^2= 7.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   201     -0.147732  22 C  px              215      0.147732  23 C  px        
-   641     -0.147732  62 C  px              655      0.147732  63 C  px        
-   141      0.134488  16 C  px              155     -0.134488  17 C  px        
-   701      0.134488  68 C  px              715     -0.134488  69 C  px        
- 
- Vector  144  Occ=2.000000D+00  E=-5.199660D-01  Symmetry=b3u
-              MO Center=  1.8D-10, -4.5D-13, -1.8D-13, r^2= 7.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.141104   3 C  py               22     -0.141104   4 C  py        
-   836     -0.141104  81 C  py              850      0.141104  82 C  py        
- 
- Vector  145  Occ=2.000000D+00  E=-5.171592D-01  Symmetry=b2g
-              MO Center=  1.6D-09,  4.2D-17,  3.5D-14, r^2= 9.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    97      0.182169  11 N  pz              763     -0.182169  74 N  pz        
-    41      0.158386   7 C  pz               55      0.158386   8 C  pz        
-   805     -0.158386  77 C  pz              819     -0.158386  78 C  pz        
- 
- Vector  146  Occ=2.000000D+00  E=-5.160619D-01  Symmetry=b2u
-              MO Center= -5.0D-13,  2.3D-10,  9.3D-24, r^2= 8.6D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   201      0.128958  22 C  px              215     -0.128958  23 C  px        
-   641     -0.128958  62 C  px              655      0.128958  63 C  px        
- 
- Vector  147  Occ=2.000000D+00  E=-5.104136D-01  Symmetry=b1u
-              MO Center= -4.2D-10,  3.8D-11,  3.4D-12, r^2= 7.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    97      0.140971  11 N  pz              763      0.140971  74 N  pz        
- 
- Vector  148  Occ=2.000000D+00  E=-5.081678D-01  Symmetry=b1g
-              MO Center=  9.8D-12, -8.1D-14, -3.6D-24, r^2= 6.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   421      0.131898  42 C  px              435     -0.131898  43 C  px        
- 
- Vector  149  Occ=2.000000D+00  E=-5.079846D-01  Symmetry=ag
-              MO Center=  2.5D-11,  5.5D-11, -1.2D-13, r^2= 5.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   422      0.153851  42 C  py              436     -0.153851  43 C  py        
- 
- Vector  150  Occ=2.000000D+00  E=-5.006279D-01  Symmetry=b3u
-              MO Center=  2.0D-10,  5.1D-14,  9.2D-14, r^2= 7.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   141      0.133437  16 C  px              155      0.133437  17 C  px        
-   701      0.133437  68 C  px              715      0.133437  69 C  px        
-   201     -0.127704  22 C  px              215     -0.127704  23 C  px        
-   641     -0.127704  62 C  px              655     -0.127704  63 C  px        
- 
- Vector  151  Occ=2.000000D+00  E=-4.957889D-01  Symmetry=b2u
-              MO Center=  6.3D-10, -1.7D-11, -1.4D-12, r^2= 5.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   262      0.140966  28 N  py              275     -0.140524  29 C  px        
-   289      0.140524  30 C  px              567      0.140524  55 C  px        
-   581     -0.140524  56 C  px              596      0.140966  57 N  py        
- 
- Vector  152  Occ=2.000000D+00  E=-4.940394D-01  Symmetry=ag
-              MO Center=  7.8D-11,  5.5D-10, -8.6D-13, r^2= 5.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   422      0.144697  42 C  py              436     -0.144697  43 C  py        
- 
- Vector  153  Occ=2.000000D+00  E=-4.890212D-01  Symmetry=b3u
-              MO Center=  1.1D-11,  3.0D-14,  7.1D-14, r^2= 8.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   230     -0.128217  24 C  py              244      0.128217  25 C  py        
-   614      0.128217  60 C  py              628     -0.128217  61 C  py        
-   202      0.120936  22 C  py              216     -0.120936  23 C  py        
-   642     -0.120936  62 C  py              656      0.120936  63 C  py        
- 
- Vector  154  Occ=2.000000D+00  E=-4.881291D-01  Symmetry=b2g
-              MO Center=  4.6D-10,  9.1D-18,  4.9D-13, r^2= 3.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   263      0.204919  28 N  pz              597     -0.204919  57 N  pz        
- 
- Vector  155  Occ=2.000000D+00  E=-4.869507D-01  Symmetry=ag
-              MO Center= -4.3D-12, -1.1D-10, -2.0D-12, r^2= 6.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   422     -0.121485  42 C  py              436      0.121485  43 C  py        
-   230      0.120849  24 C  py              244     -0.120849  25 C  py        
-   614      0.120849  60 C  py              628     -0.120849  61 C  py        
- 
- Vector  156  Occ=2.000000D+00  E=-4.847758D-01  Symmetry=b1g
-              MO Center= -2.8D-09,  1.3D-10, -1.5D-12, r^2= 3.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   421      0.160538  42 C  px              435     -0.160538  43 C  px        
- 
- Vector  157  Occ=2.000000D+00  E=-4.781476D-01  Symmetry=b3g
-              MO Center= -3.1D-16, -2.5D-12,  5.8D-13, r^2= 1.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   365      0.204225  37 N  pz              379     -0.204225  38 N  pz        
-   481      0.204225  47 N  pz              495     -0.204225  48 N  pz        
- 
- Vector  158  Occ=2.000000D+00  E=-4.758828D-01  Symmetry=b2u
-              MO Center=  1.9D-09,  1.9D-11,  1.3D-22, r^2= 5.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   276      0.153341  29 C  py              290      0.153341  30 C  py        
-   568      0.153341  55 C  py              582      0.153341  56 C  py        
- 
- Vector  159  Occ=2.000000D+00  E=-4.754528D-01  Symmetry=b3u
-              MO Center=  8.9D-12, -6.8D-11, -3.9D-15, r^2= 1.1D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.195886   3 C  py               22     -0.195886   4 C  py        
-   836     -0.195886  81 C  py              850      0.195886  82 C  py        
- 
- Vector  160  Occ=2.000000D+00  E=-4.753723D-01  Symmetry=ag
-              MO Center=  1.2D-11, -4.5D-10, -5.4D-13, r^2= 1.1D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.193777   3 C  py               22     -0.193777   4 C  py        
-   836      0.193777  81 C  py              850     -0.193777  82 C  py        
- 
- Vector  161  Occ=2.000000D+00  E=-4.747871D-01  Symmetry=b1g
-              MO Center= -3.2D-10,  7.1D-13, -3.1D-21, r^2= 5.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   276      0.145266  29 C  py              290      0.145266  30 C  py        
-   568     -0.145266  55 C  py              582     -0.145266  56 C  py        
-   304     -0.143163  31 C  py              318     -0.143163  32 C  py        
-   540      0.143163  53 C  py              554      0.143163  54 C  py        
-   230     -0.131750  24 C  py              244     -0.131750  25 C  py        
- 
- Vector  162  Occ=2.000000D+00  E=-4.699459D-01  Symmetry=b2u
-              MO Center=  4.7D-10,  3.5D-11,  6.6D-23, r^2= 1.0D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    96      0.186961  11 N  py              762      0.186961  74 N  py        
- 
- Vector  163  Occ=2.000000D+00  E=-4.698674D-01  Symmetry=b1g
-              MO Center= -1.7D-11,  5.3D-11, -6.5D-23, r^2= 1.0D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    96      0.186958  11 N  py              762     -0.186958  74 N  py        
- 
- Vector  164  Occ=2.000000D+00  E=-4.642216D-01  Symmetry=au
-              MO Center= -2.2D-16, -2.9D-12,  5.2D-13, r^2= 2.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   365      0.198885  37 N  pz              379     -0.198885  38 N  pz        
-   481     -0.198885  47 N  pz              495      0.198885  48 N  pz        
- 
- Vector  165  Occ=2.000000D+00  E=-4.592267D-01  Symmetry=b1g
-              MO Center=  3.3D-11, -6.9D-12, -1.3D-23, r^2= 1.2D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.173551   3 C  px               21     -0.173551   4 C  px        
-   835      0.173551  81 C  px              849     -0.173551  82 C  px        
- 
- Vector  166  Occ=2.000000D+00  E=-4.592266D-01  Symmetry=b2u
-              MO Center= -1.4D-11, -7.0D-12,  6.1D-24, r^2= 1.2D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.173547   3 C  px               21     -0.173547   4 C  px        
-   835     -0.173547  81 C  px              849      0.173547  82 C  px        
- 
- Vector  167  Occ=2.000000D+00  E=-4.378952D-01  Symmetry=b3g
-              MO Center=  1.3D-15, -4.5D-11,  2.4D-14, r^2= 6.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    69      0.127617   9 C  pz               83     -0.127617  10 C  pz        
-   777      0.127617  75 C  pz              791     -0.127617  76 C  pz        
-   277     -0.123002  29 C  pz              291      0.123002  30 C  pz        
-   569     -0.123002  55 C  pz              583      0.123002  56 C  pz        
- 
- Vector  168  Occ=2.000000D+00  E=-4.336206D-01  Symmetry=b1g
-              MO Center= -1.1D-10, -3.0D-12,  4.7D-23, r^2= 1.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   364      0.272082  37 N  py              378      0.272082  38 N  py        
-   480     -0.272082  47 N  py              494     -0.272082  48 N  py        
-   368      0.201781  37 N  py              382      0.201781  38 N  py        
-   484     -0.201781  47 N  py              498     -0.201781  48 N  py        
- 
- Vector  169  Occ=2.000000D+00  E=-4.315968D-01  Symmetry=au
-              MO Center= -8.9D-16,  8.0D-13, -9.5D-14, r^2= 6.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   365      0.133921  37 N  pz              379     -0.133921  38 N  pz        
-   481     -0.133921  47 N  pz              495      0.133921  48 N  pz        
-    69      0.131479   9 C  pz               83     -0.131479  10 C  pz        
-   777     -0.131479  75 C  pz              791      0.131479  76 C  pz        
- 
- Vector  170  Occ=2.000000D+00  E=-4.310470D-01  Symmetry=b2u
-              MO Center=  5.2D-11, -7.1D-14,  9.6D-23, r^2= 1.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   364      0.273687  37 N  py              378      0.273687  38 N  py        
-   480      0.273687  47 N  py              494      0.273687  48 N  py        
-   368      0.199291  37 N  py              382      0.199291  38 N  py        
-   484      0.199291  47 N  py              498      0.199291  48 N  py        
- 
- Vector  171  Occ=2.000000D+00  E=-4.229624D-01  Symmetry=b1u
-              MO Center=  7.5D-11,  1.7D-11, -3.3D-13, r^2= 2.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   337     -0.160682  35 C  pz              351     -0.160682  36 C  pz        
-   509     -0.160682  49 C  pz              523     -0.160682  50 C  pz        
- 
- Vector  172  Occ=2.000000D+00  E=-3.973237D-01  Symmetry=ag
-              MO Center=  4.5D-08,  2.9D-11,  6.6D-14, r^2= 2.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   261      0.324053  28 N  px              595     -0.324053  57 N  px        
-   265      0.241421  28 N  px              599     -0.241421  57 N  px        
- 
- Vector  173  Occ=2.000000D+00  E=-3.947415D-01  Symmetry=b3u
-              MO Center= -4.6D-08,  1.1D-11, -2.8D-13, r^2= 2.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   261      0.321340  28 N  px              595      0.321340  57 N  px        
-   265      0.240636  28 N  px              599      0.240636  57 N  px        
- 
- Vector  174  Occ=2.000000D+00  E=-3.861486D-01  Symmetry=b2g
-              MO Center=  1.6D-10,  3.2D-11,  2.2D-13, r^2= 7.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   115      0.144740  14 C  pz              129      0.144740  15 C  pz        
-   231     -0.145128  24 C  pz              245     -0.145128  25 C  pz        
-   615      0.145128  60 C  pz              629      0.145128  61 C  pz        
-   731     -0.144740  70 C  pz              745     -0.144740  71 C  pz        
- 
- Vector  175  Occ=2.000000D+00  E=-3.841175D-01  Symmetry=b3g
-              MO Center= -4.4D-16, -4.2D-11,  6.3D-14, r^2= 6.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   305      0.133506  31 C  pz              319     -0.133506  32 C  pz        
-   541      0.133506  53 C  pz              555     -0.133506  54 C  pz        
-    41      0.129638   7 C  pz               55     -0.129638   8 C  pz        
-   805      0.129638  77 C  pz              819     -0.129638  78 C  pz        
-    69      0.122899   9 C  pz               83     -0.122899  10 C  pz        
- 
- Vector  176  Occ=2.000000D+00  E=-3.823614D-01  Symmetry=b1u
-              MO Center= -5.4D-10, -1.3D-16,  2.5D-13, r^2= 7.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   263      0.160922  28 N  pz              597      0.160922  57 N  pz        
- 
- Vector  177  Occ=2.000000D+00  E=-3.754021D-01  Symmetry=au
-              MO Center=  4.4D-10,  1.3D-10, -1.1D-13, r^2= 6.7D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    41      0.129470   7 C  pz               55     -0.129470   8 C  pz        
-   805     -0.129470  77 C  pz              819      0.129470  78 C  pz        
-   305      0.128772  31 C  pz              319     -0.128772  32 C  pz        
-   541     -0.128772  53 C  pz              555      0.128772  54 C  pz        
-   277      0.126747  29 C  pz              291     -0.126747  30 C  pz        
- 
- Vector  178  Occ=2.000000D+00  E=-3.724807D-01  Symmetry=b3u
-              MO Center= -1.6D-11,  3.3D-12, -1.7D-13, r^2= 9.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    95      0.349197  11 N  px              761      0.349197  74 N  px        
-    99      0.252146  11 N  px              765      0.252146  74 N  px        
-    98      0.151738  11 N  s               764     -0.151738  74 N  s         
- 
- Vector  179  Occ=2.000000D+00  E=-3.724791D-01  Symmetry=ag
-              MO Center= -1.0D-11,  3.0D-12,  8.5D-13, r^2= 9.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    95      0.349186  11 N  px              761     -0.349186  74 N  px        
-    99      0.252088  11 N  px              765     -0.252088  74 N  px        
-    98      0.151779  11 N  s               764      0.151779  74 N  s         
- 
- Vector  180  Occ=2.000000D+00  E=-3.697619D-01  Symmetry=b2g
-              MO Center=  3.2D-11, -2.1D-10, -7.1D-13, r^2= 7.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   175      0.189361  20 N  pz              189      0.189361  21 N  pz        
-   671     -0.189361  64 N  pz              685     -0.189361  65 N  pz        
-   143     -0.168973  16 C  pz              157     -0.168973  17 C  pz        
-   703      0.168973  68 C  pz              717      0.168973  69 C  pz        
-   203     -0.164077  22 C  pz              217     -0.164077  23 C  pz        
- 
- Vector  181  Occ=2.000000D+00  E=-3.692317D-01  Symmetry=b1u
-              MO Center=  2.0D-10, -6.8D-17, -2.4D-13, r^2= 7.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   175      0.191772  20 N  pz              189      0.191772  21 N  pz        
-   671      0.191772  64 N  pz              685      0.191772  65 N  pz        
-   143     -0.171847  16 C  pz              157     -0.171847  17 C  pz        
-   703     -0.171847  68 C  pz              717     -0.171847  69 C  pz        
-   203     -0.158241  22 C  pz              217     -0.158241  23 C  pz        
- 
- Vector  182  Occ=2.000000D+00  E=-3.683318D-01  Symmetry=b3g
-              MO Center= -1.2D-10, -6.7D-13,  1.1D-12, r^2= 7.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   175      0.195966  20 N  pz              189     -0.195966  21 N  pz        
-   671      0.195966  64 N  pz              685     -0.195966  65 N  pz        
-   143     -0.167745  16 C  pz              157      0.167745  17 C  pz        
-   703     -0.167745  68 C  pz              717      0.167745  69 C  pz        
-   203     -0.165497  22 C  pz              217      0.165497  23 C  pz        
- 
- Vector  183  Occ=2.000000D+00  E=-3.679794D-01  Symmetry=au
-              MO Center=  4.8D-11,  2.2D-11,  1.1D-12, r^2= 7.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   175      0.206170  20 N  pz              189     -0.206170  21 N  pz        
-   671     -0.206170  64 N  pz              685      0.206170  65 N  pz        
-   179      0.164042  20 N  pz              193     -0.164042  21 N  pz        
-   675     -0.164042  64 N  pz              689      0.164042  65 N  pz        
-   143     -0.155917  16 C  pz              157      0.155917  17 C  pz        
- 
- Vector  184  Occ=2.000000D+00  E=-3.480332D-01  Symmetry=b3u
-              MO Center=  4.0D-10,  2.1D-12,  2.1D-13, r^2= 1.6D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   364      0.214295  37 N  py              378     -0.214295  38 N  py        
-   480     -0.214295  47 N  py              494      0.214295  48 N  py        
-   368      0.170824  37 N  py              382     -0.170824  38 N  py        
-   484     -0.170824  47 N  py              498      0.170824  48 N  py        
-   336     -0.161322  35 C  py              350      0.161322  36 C  py        
- 
- Vector  185  Occ=2.000000D+00  E=-3.474169D-01  Symmetry=ag
-              MO Center=  2.8D-12,  1.8D-11,  8.5D-13, r^2= 1.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   364      0.211062  37 N  py              378     -0.211062  38 N  py        
-   480      0.211062  47 N  py              494     -0.211062  48 N  py        
-   368      0.169586  37 N  py              382     -0.169586  38 N  py        
-   484      0.169586  47 N  py              498     -0.169586  48 N  py        
-   336     -0.154210  35 C  py              350      0.154210  36 C  py        
- 
- Vector  186  Occ=2.000000D+00  E=-3.417047D-01  Symmetry=b2g
-              MO Center= -7.2D-12, -2.4D-11, -3.5D-14, r^2= 1.2D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    97     -0.247143  11 N  pz              763      0.247143  74 N  pz        
-     9      0.225711   3 C  pz               23      0.225711   4 C  pz        
-   837     -0.225711  81 C  pz              851     -0.225711  82 C  pz        
-   101     -0.186570  11 N  pz              767      0.186570  74 N  pz        
-    13      0.167462   3 C  pz               27      0.167462   4 C  pz        
- 
- Vector  187  Occ=2.000000D+00  E=-3.414269D-01  Symmetry=b1u
-              MO Center=  8.3D-11,  3.5D-11, -8.7D-13, r^2= 1.2D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    97      0.251991  11 N  pz              763      0.251991  74 N  pz        
-     9     -0.226726   3 C  pz               23     -0.226726   4 C  pz        
-   837     -0.226726  81 C  pz              851     -0.226726  82 C  pz        
-   101      0.190081  11 N  pz              767      0.190081  74 N  pz        
-    13     -0.168412   3 C  pz               27     -0.168412   4 C  pz        
- 
- Vector  188  Occ=2.000000D+00  E=-3.354354D-01  Symmetry=b2g
-              MO Center= -9.9D-11,  6.5D-14, -4.4D-13, r^2= 1.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   393      0.222362  39 C  pz              407      0.222362  40 C  pz        
-   453     -0.222362  45 C  pz              467     -0.222362  46 C  pz        
-   337     -0.178039  35 C  pz              351     -0.178039  36 C  pz        
-   509      0.178039  49 C  pz              523      0.178039  50 C  pz        
-   263      0.174856  28 N  pz              597     -0.174856  57 N  pz        
- 
- Vector  189  Occ=2.000000D+00  E=-3.243876D-01  Symmetry=b3g
-              MO Center= -3.8D-10, -3.1D-11,  3.3D-14, r^2= 2.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   423      0.275350  42 C  pz              437     -0.275350  43 C  pz        
-   427      0.209831  42 C  pz              441     -0.209831  43 C  pz        
- 
- Vector  190  Occ=2.000000D+00  E=-2.655063D-01  Symmetry=b1u
-              MO Center=  1.5D-08, -2.3D-11, -1.1D-12, r^2= 6.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   277      0.167500  29 C  pz              291      0.167500  30 C  pz        
-   569      0.167500  55 C  pz              583      0.167500  56 C  pz        
-   263     -0.160146  28 N  pz              597     -0.160146  57 N  pz        
-    69      0.155301   9 C  pz               83      0.155301  10 C  pz        
-   777      0.155301  75 C  pz              791      0.155301  76 C  pz        
- 
- Vector  191  Occ=2.000000D+00  E=-2.651138D-01  Symmetry=b2g
-              MO Center= -1.5D-08,  8.4D-11,  1.8D-13, r^2= 6.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   277      0.168432  29 C  pz              291      0.168432  30 C  pz        
-   569     -0.168432  55 C  pz              583     -0.168432  56 C  pz        
-    69      0.156044   9 C  pz               83      0.156044  10 C  pz        
-   777     -0.156044  75 C  pz              791     -0.156044  76 C  pz        
-   263     -0.150698  28 N  pz              597      0.150698  57 N  pz        
- 
- Vector  192  Occ=2.000000D+00  E=-2.620324D-01  Symmetry=au
-              MO Center= -1.3D-15, -3.6D-11,  4.2D-15, r^2= 7.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    41      0.147512   7 C  pz               55     -0.147512   8 C  pz        
-   805     -0.147512  77 C  pz              819      0.147512  78 C  pz        
-   115     -0.142035  14 C  pz              129      0.142035  15 C  pz        
-   731      0.142035  70 C  pz              745     -0.142035  71 C  pz        
-   305     -0.138030  31 C  pz              319      0.138030  32 C  pz        
- 
- Vector  193  Occ=2.000000D+00  E=-2.547594D-01  Symmetry=b3g
-              MO Center=  1.0D-11,  3.7D-12, -1.0D-14, r^2= 6.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    41      0.139672   7 C  pz               55     -0.139672   8 C  pz        
-   805      0.139672  77 C  pz              819     -0.139672  78 C  pz        
-   115     -0.137521  14 C  pz              129      0.137521  15 C  pz        
-   305     -0.137459  31 C  pz              319      0.137459  32 C  pz        
-   541     -0.137459  53 C  pz              555      0.137459  54 C  pz        
- 
- Vector  194  Occ=0.000000D+00  E=-5.490390D-02  Symmetry=b1u
-              MO Center= -2.3D-13,  1.4D-17,  1.7D-13, r^2= 4.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   263      0.185986  28 N  pz              597      0.185986  57 N  pz        
-   267      0.184563  28 N  pz              601      0.184563  57 N  pz        
-   365      0.151769  37 N  pz              379      0.151769  38 N  pz        
-   481      0.151769  47 N  pz              495      0.151769  48 N  pz        
- 
- Vector  195  Occ=0.000000D+00  E=-4.283122D-02  Symmetry=b2g
-              MO Center=  2.6D-11, -6.9D-14, -1.7D-14, r^2= 7.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   263      0.148903  28 N  pz              267      0.149642  28 N  pz        
-   597     -0.148903  57 N  pz              601     -0.149642  57 N  pz        
-    73      0.143779   9 C  pz               87      0.143779  10 C  pz        
-   781     -0.143779  75 C  pz              795     -0.143779  76 C  pz        
-    69      0.140674   9 C  pz               83      0.140674  10 C  pz        
- 
- Vector  196  Occ=0.000000D+00  E=-3.947856D-02  Symmetry=au
-              MO Center=  0.0D+00,  2.1D-14, -3.5D-13, r^2= 6.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   179      0.124033  20 N  pz              193     -0.124033  21 N  pz        
-   675     -0.124033  64 N  pz              689      0.124033  65 N  pz        
-   305      0.120669  31 C  pz              319     -0.120669  32 C  pz        
-   541     -0.120669  53 C  pz              555      0.120669  54 C  pz        
-   309      0.115667  31 C  pz              323     -0.115667  32 C  pz        
- 
- Vector  197  Occ=0.000000D+00  E=-3.038119D-02  Symmetry=b3g
-              MO Center= -2.2D-10,  7.9D-11, -5.9D-12, r^2= 7.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   305      0.137361  31 C  pz              309      0.136934  31 C  pz        
-   319     -0.137361  32 C  pz              323     -0.136934  32 C  pz        
-   541      0.137361  53 C  pz              545      0.136934  53 C  pz        
-   555     -0.137361  54 C  pz              559     -0.136934  54 C  pz        
-   179      0.130547  20 N  pz              193     -0.130547  21 N  pz        
- 
- Vector  198  Occ=0.000000D+00  E=-2.744142D-02  Symmetry=b1u
-              MO Center=  5.1D-10, -8.2D-11, -6.5D-13, r^2= 4.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   427     -0.152969  42 C  pz              441     -0.152969  43 C  pz        
- 
- Vector  199  Occ=0.000000D+00  E= 2.097518D-02  Symmetry=b2g
-              MO Center= -4.9D-10,  5.3D-13,  2.4D-14, r^2= 1.6D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   369      0.265890  37 N  pz              383      0.265890  38 N  pz        
-   485     -0.265890  47 N  pz              499     -0.265890  48 N  pz        
-   365      0.249501  37 N  pz              379      0.249501  38 N  pz        
-   481     -0.249501  47 N  pz              495     -0.249501  48 N  pz        
- 
- Vector  200  Occ=0.000000D+00  E= 3.751701D-02  Symmetry=au
-              MO Center=  2.2D-10, -1.1D-13,  8.0D-14, r^2= 5.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   397      0.197454  39 C  pz              411     -0.197454  40 C  pz        
-   457     -0.197454  45 C  pz              471      0.197454  46 C  pz        
-   393      0.173635  39 C  pz              407     -0.173635  40 C  pz        
-   453     -0.173635  45 C  pz              467      0.173635  46 C  pz        
-   341     -0.162901  35 C  pz              355      0.162901  36 C  pz        
- 
- Vector  201  Occ=0.000000D+00  E= 5.771758D-02  Symmetry=b3g
-              MO Center=  2.5D-08,  8.4D-09,  5.2D-11, r^2= 7.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   207     -0.163764  22 C  pz              221      0.163764  23 C  pz        
-   647     -0.163764  62 C  pz              661      0.163764  63 C  pz        
-   147      0.154433  16 C  pz              161     -0.154433  17 C  pz        
-   707      0.154433  68 C  pz              721     -0.154433  69 C  pz        
-    13      0.151856   3 C  pz               27     -0.151856   4 C  pz        
- 
- Vector  202  Occ=0.000000D+00  E= 8.932106D-02  Symmetry=au
-              MO Center= -2.3D-08, -5.9D-14,  1.6D-14, r^2= 4.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   397      0.247829  39 C  pz              411     -0.247829  40 C  pz        
-   457     -0.247829  45 C  pz              471      0.247829  46 C  pz        
-   393      0.207747  39 C  pz              407     -0.207747  40 C  pz        
-   453     -0.207747  45 C  pz              467      0.207747  46 C  pz        
-   309      0.173437  31 C  pz              323     -0.173437  32 C  pz        
- 
- Vector  203  Occ=0.000000D+00  E= 9.264977D-02  Symmetry=b1u
-              MO Center= -2.2D-13, -4.9D-10, -7.5D-15, r^2= 6.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   427      0.451400  42 C  pz              441      0.451400  43 C  pz        
-   423      0.296351  42 C  pz              437      0.296351  43 C  pz        
-   397     -0.272185  39 C  pz              411     -0.272185  40 C  pz        
-   457     -0.272185  45 C  pz              471     -0.272185  46 C  pz        
-   393     -0.191294  39 C  pz              407     -0.191294  40 C  pz        
- 
- Vector  204  Occ=0.000000D+00  E= 1.256229D-01  Symmetry=b1u
-              MO Center=  4.3D-08, -5.0D-11, -9.1D-13, r^2= 6.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   235      0.204408  24 C  pz              249      0.204408  25 C  pz        
-   619      0.204408  60 C  pz              633      0.204408  61 C  pz        
-   119      0.202617  14 C  pz              133      0.202617  15 C  pz        
-   735      0.202617  70 C  pz              749      0.202617  71 C  pz        
-   179     -0.194119  20 N  pz              193     -0.194119  21 N  pz        
- 
- Vector  205  Occ=0.000000D+00  E= 1.258238D-01  Symmetry=b2g
-              MO Center= -4.3D-08,  8.7D-14,  3.8D-13, r^2= 6.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   119      0.204460  14 C  pz              133      0.204460  15 C  pz        
-   235      0.205305  24 C  pz              249      0.205305  25 C  pz        
-   619     -0.205305  60 C  pz              633     -0.205305  61 C  pz        
-   735     -0.204460  70 C  pz              749     -0.204460  71 C  pz        
-   179     -0.195343  20 N  pz              193     -0.195343  21 N  pz        
- 
- Vector  206  Occ=0.000000D+00  E= 1.533069D-01  Symmetry=b1u
-              MO Center=  2.9D-10, -8.3D-09, -1.1D-13, r^2= 7.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   207     -0.293031  22 C  pz              221     -0.293031  23 C  pz        
-   647     -0.293031  62 C  pz              661     -0.293031  63 C  pz        
-   147      0.290922  16 C  pz              161      0.290922  17 C  pz        
-   707      0.290922  68 C  pz              721      0.290922  69 C  pz        
-   143      0.170878  16 C  pz              157      0.170878  17 C  pz        
- 
- Vector  207  Occ=0.000000D+00  E= 1.534872D-01  Symmetry=b2g
-              MO Center= -2.6D-10, -1.5D-10, -1.9D-13, r^2= 7.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   207     -0.294221  22 C  pz              221     -0.294221  23 C  pz        
-   647      0.294221  62 C  pz              661      0.294221  63 C  pz        
-   147      0.290395  16 C  pz              161      0.290395  17 C  pz        
-   707     -0.290395  68 C  pz              721     -0.290395  69 C  pz        
-   203     -0.171838  22 C  pz              217     -0.171838  23 C  pz        
- 
- Vector  208  Occ=0.000000D+00  E= 1.537356D-01  Symmetry=b3g
-              MO Center= -1.1D-13,  4.5D-10,  5.5D-13, r^2= 9.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.321205   3 C  pz               27     -0.321205   4 C  pz        
-   841      0.321205  81 C  pz              855     -0.321205  82 C  pz        
-     9      0.192962   3 C  pz               23     -0.192962   4 C  pz        
-   837      0.192962  81 C  pz              851     -0.192962  82 C  pz        
-   119      0.177319  14 C  pz              133     -0.177319  15 C  pz        
- 
- Vector  209  Occ=0.000000D+00  E= 1.587664D-01  Symmetry=au
-              MO Center= -2.0D-09,  2.5D-12,  3.4D-14, r^2= 1.1D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.358436   3 C  pz               27     -0.358436   4 C  pz        
-   841     -0.358436  81 C  pz              855      0.358436  82 C  pz        
-     9      0.214072   3 C  pz               23     -0.214072   4 C  pz        
-   837     -0.214072  81 C  pz              851      0.214072  82 C  pz        
-   147     -0.202087  16 C  pz              161      0.202087  17 C  pz        
- 
- Vector  210  Occ=0.000000D+00  E= 1.694957D-01  Symmetry=b3g
-              MO Center=  8.5D-13,  8.1D-11,  2.5D-13, r^2= 5.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   207      0.251090  22 C  pz              221     -0.251090  23 C  pz        
-   647      0.251090  62 C  pz              661     -0.251090  63 C  pz        
-   147     -0.219414  16 C  pz              161      0.219414  17 C  pz        
-   707     -0.219414  68 C  pz              721      0.219414  69 C  pz        
-   341     -0.215763  35 C  pz              355      0.215763  36 C  pz        
- 
- Vector  211  Occ=0.000000D+00  E= 1.774557D-01  Symmetry=ag
-              MO Center= -3.2D-13, -9.1D-12, -7.7D-14, r^2= 8.7D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   168      0.483791  18 H  s               170      0.483791  19 H  s         
-   696      0.483791  66 H  s               698      0.483791  67 H  s         
-    34      0.352980   5 H  s                36      0.352980   6 H  s         
-   830      0.352980  79 H  s               832      0.352980  80 H  s         
-   176     -0.334626  20 N  s               190     -0.334626  21 N  s         
- 
- Vector  212  Occ=0.000000D+00  E= 1.775209D-01  Symmetry=b3u
-              MO Center= -3.0D-12,  5.2D-12,  2.9D-15, r^2= 8.7D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   168      0.480146  18 H  s               170      0.480146  19 H  s         
-   696     -0.480146  66 H  s               698     -0.480146  67 H  s         
-    34      0.355967   5 H  s                36      0.355967   6 H  s         
-   830     -0.355967  79 H  s               832     -0.355967  80 H  s         
-   176     -0.332841  20 N  s               190     -0.332841  21 N  s         
- 
- Vector  213  Occ=0.000000D+00  E= 1.912849D-01  Symmetry=au
-              MO Center= -1.4D-09,  3.0D-10,  3.8D-12, r^2= 5.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   235      0.328827  24 C  pz              249     -0.328827  25 C  pz        
-   619     -0.328827  60 C  pz              633      0.328827  61 C  pz        
-   207     -0.289111  22 C  pz              221      0.289111  23 C  pz        
-   647      0.289111  62 C  pz              661     -0.289111  63 C  pz        
-   281     -0.261786  29 C  pz              295      0.261786  30 C  pz        
- 
- Vector  214  Occ=0.000000D+00  E= 1.955549D-01  Symmetry=ag
-              MO Center= -2.1D-14,  4.0D-12, -3.7D-13, r^2= 6.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.461393   5 H  s                36      0.461393   6 H  s         
-   830      0.461393  79 H  s               832      0.461393  80 H  s         
-   418     -0.440594  41 H  s               448     -0.440594  44 H  s         
-   168     -0.414688  18 H  s               170     -0.414688  19 H  s         
-   696     -0.414688  66 H  s               698     -0.414688  67 H  s         
- 
- Vector  215  Occ=0.000000D+00  E= 1.983282D-01  Symmetry=b3u
-              MO Center=  2.9D-12, -2.7D-13,  7.9D-14, r^2= 9.6D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.583509   5 H  s                36      0.583509   6 H  s         
-   830     -0.583509  79 H  s               832     -0.583509  80 H  s         
-   168     -0.470439  18 H  s               170     -0.470439  19 H  s         
-   696      0.470439  66 H  s               698      0.470439  67 H  s         
-    70     -0.443986   9 C  s                84     -0.443986  10 C  s         
- 
- Vector  216  Occ=0.000000D+00  E= 1.993946D-01  Symmetry=b2u
-              MO Center= -3.1D-15,  6.0D-12,  3.5D-13, r^2= 8.6D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.508194   5 H  s                36     -0.508194   6 H  s         
-   830      0.508194  79 H  s               832     -0.508194  80 H  s         
-   330      0.485126  33 H  s               332     -0.485126  34 H  s         
-   534      0.485126  51 H  s               536     -0.485126  52 H  s         
-   108      0.448374  12 H  s               110     -0.448374  13 H  s         
- 
- Vector  217  Occ=0.000000D+00  E= 1.995352D-01  Symmetry=b1g
-              MO Center=  2.8D-13,  8.4D-13,  4.3D-14, r^2= 8.7D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.512440   5 H  s                36     -0.512440   6 H  s         
-   830     -0.512440  79 H  s               832      0.512440  80 H  s         
-   330      0.480389  33 H  s               332     -0.480389  34 H  s         
-   534     -0.480389  51 H  s               536      0.480389  52 H  s         
-   108      0.451756  12 H  s               110     -0.451756  13 H  s         
- 
- Vector  218  Occ=0.000000D+00  E= 2.057928D-01  Symmetry=ag
-              MO Center=  2.2D-12, -1.6D-12, -1.9D-13, r^2= 6.7D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   418      0.666072  41 H  s               448      0.666072  44 H  s         
-    34      0.467481   5 H  s                36      0.467481   6 H  s         
-   830      0.467481  79 H  s               832      0.467481  80 H  s         
-   424     -0.425837  42 C  s               438     -0.425837  43 C  s         
-   330     -0.419811  33 H  s               332     -0.419811  34 H  s         
- 
- Vector  219  Occ=0.000000D+00  E= 2.107594D-01  Symmetry=b3g
-              MO Center=  3.5D-09,  4.6D-10,  1.0D-12, r^2= 6.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   281      0.236771  29 C  pz              295     -0.236771  30 C  pz        
-   573      0.236771  55 C  pz              587     -0.236771  56 C  pz        
-   235     -0.213519  24 C  pz              249      0.213519  25 C  pz        
-   619     -0.213519  60 C  pz              633      0.213519  61 C  pz        
-   309     -0.210460  31 C  pz              323      0.210460  32 C  pz        
- 
- Vector  220  Occ=0.000000D+00  E= 2.116984D-01  Symmetry=b3u
-              MO Center=  3.0D-12, -6.4D-12,  2.3D-13, r^2= 6.6D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   330      0.735938  33 H  s               332      0.735938  34 H  s         
-   534     -0.735938  51 H  s               536     -0.735938  52 H  s         
-   279     -0.400114  29 C  px              293     -0.400114  30 C  px        
-   571     -0.400114  55 C  px              585     -0.400114  56 C  px        
-   256      0.392981  26 H  s               258      0.392981  27 H  s         
- 
- Vector  221  Occ=0.000000D+00  E= 2.184298D-01  Symmetry=ag
-              MO Center=  5.2D-13,  1.9D-12,  7.7D-14, r^2= 3.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   418      0.869877  41 H  s               448      0.869877  44 H  s         
-   330      0.524095  33 H  s               332      0.524095  34 H  s         
-   534      0.524095  51 H  s               536      0.524095  52 H  s         
-   424     -0.494817  42 C  s               438     -0.494817  43 C  s         
-   426      0.479417  42 C  py              440     -0.479417  43 C  py        
- 
- Vector  222  Occ=0.000000D+00  E= 2.188165D-01  Symmetry=au
-              MO Center= -2.1D-09,  2.5D-11,  3.4D-13, r^2= 1.1D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    73      0.335149   9 C  pz               87     -0.335149  10 C  pz        
-   781     -0.335149  75 C  pz              795      0.335149  76 C  pz        
-   119     -0.310260  14 C  pz              133      0.310260  15 C  pz        
-   735      0.310260  70 C  pz              749     -0.310260  71 C  pz        
-    45     -0.299580   7 C  pz               59      0.299580   8 C  pz        
- 
- Vector  223  Occ=0.000000D+00  E= 2.226967D-01  Symmetry=b3g
-              MO Center=  1.9D-10,  4.8D-11, -8.8D-13, r^2= 7.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    73      0.270094   9 C  pz               87     -0.270094  10 C  pz        
-   781      0.270094  75 C  pz              795     -0.270094  76 C  pz        
-   119     -0.257711  14 C  pz              133      0.257711  15 C  pz        
-   735     -0.257711  70 C  pz              749      0.257711  71 C  pz        
-    45     -0.234046   7 C  pz               59      0.234046   8 C  pz        
- 
- Vector  224  Occ=0.000000D+00  E= 2.260516D-01  Symmetry=b2u
-              MO Center=  3.0D-12,  9.1D-12, -4.9D-12, r^2= 7.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   418      0.942351  41 H  s               448     -0.942351  44 H  s         
-   426      0.915381  42 C  py              440      0.915381  43 C  py        
-   395     -0.588667  39 C  px              409      0.588667  40 C  px        
-   455      0.588667  45 C  px              469     -0.588667  46 C  px        
-    34     -0.579725   5 H  s                36      0.579725   6 H  s         
- 
- Vector  225  Occ=0.000000D+00  E= 2.278808D-01  Symmetry=b1g
-              MO Center=  1.4D-12,  1.4D-12, -6.2D-13, r^2= 1.0D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.698633   5 H  s                36     -0.698633   6 H  s         
-   830     -0.698633  79 H  s               832      0.698633  80 H  s         
-   330     -0.569861  33 H  s               332      0.569861  34 H  s         
-   534      0.569861  51 H  s               536     -0.569861  52 H  s         
-   256     -0.470315  26 H  s               258      0.470315  27 H  s         
- 
- Vector  226  Occ=0.000000D+00  E= 2.310888D-01  Symmetry=b2u
-              MO Center=  7.0D-12, -6.6D-12,  3.7D-12, r^2= 5.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   418      1.341511  41 H  s               448     -1.341511  44 H  s         
-   426      1.267518  42 C  py              440      1.267518  43 C  py        
-   395     -0.751543  39 C  px              409      0.751543  40 C  px        
-   455      0.751543  45 C  px              469     -0.751543  46 C  px        
-   394     -0.610029  39 C  s               408      0.610029  40 C  s         
- 
- Vector  227  Occ=0.000000D+00  E= 2.343205D-01  Symmetry=b1u
-              MO Center= -1.0D-12, -5.8D-10, -3.1D-14, r^2= 1.0D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.359549   7 C  pz               59      0.359549   8 C  pz        
-   809      0.359549  77 C  pz              823      0.359549  78 C  pz        
-    73     -0.335891   9 C  pz               87     -0.335891  10 C  pz        
-   781     -0.335891  75 C  pz              795     -0.335891  76 C  pz        
-   101     -0.311345  11 N  pz              767     -0.311345  74 N  pz        
- 
- Vector  228  Occ=0.000000D+00  E= 2.343453D-01  Symmetry=b2g
-              MO Center=  1.1D-11, -3.4D-11, -1.8D-13, r^2= 1.0D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.362054   7 C  pz               59      0.362054   8 C  pz        
-   809     -0.362054  77 C  pz              823     -0.362054  78 C  pz        
-    73     -0.338678   9 C  pz               87     -0.338678  10 C  pz        
-   781      0.338678  75 C  pz              795      0.338678  76 C  pz        
-   101     -0.313584  11 N  pz              767      0.313584  74 N  pz        
- 
- Vector  229  Occ=0.000000D+00  E= 2.351935D-01  Symmetry=b3u
-              MO Center= -9.2D-13,  3.3D-12, -3.3D-15, r^2= 1.2D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   108      0.703926  12 H  s               110      0.703926  13 H  s         
-   756     -0.703926  72 H  s               758     -0.703926  73 H  s         
-     2     -0.609526   1 H  s                 4     -0.609526   2 H  s         
-   862      0.609526  83 H  s               864      0.609526  84 H  s         
-   144     -0.538173  16 C  s               158     -0.538173  17 C  s         
- 
- Vector  230  Occ=0.000000D+00  E= 2.355735D-01  Symmetry=ag
-              MO Center= -4.6D-13, -5.2D-12, -6.2D-15, r^2= 1.2D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   108      0.707482  12 H  s               110      0.707482  13 H  s         
-   756      0.707482  72 H  s               758      0.707482  73 H  s         
-     2     -0.601884   1 H  s                 4     -0.601884   2 H  s         
-   862     -0.601884  83 H  s               864     -0.601884  84 H  s         
-   144     -0.549614  16 C  s               158     -0.549614  17 C  s         
- 
- Vector  231  Occ=0.000000D+00  E= 2.367236D-01  Symmetry=b1g
-              MO Center=  7.5D-12, -3.8D-12, -2.0D-13, r^2= 8.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   108      0.682731  12 H  s               110     -0.682731  13 H  s         
-   756     -0.682731  72 H  s               758      0.682731  73 H  s         
-   144     -0.579694  16 C  s               158      0.579694  17 C  s         
-   704      0.579694  68 C  s               718     -0.579694  69 C  s         
-   330     -0.553552  33 H  s               332      0.553552  34 H  s         
- 
- Vector  232  Occ=0.000000D+00  E= 2.367850D-01  Symmetry=b1u
-              MO Center=  8.0D-09, -1.8D-10,  2.8D-12, r^2= 4.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   309     -0.352060  31 C  pz              323     -0.352060  32 C  pz        
-   545     -0.352060  53 C  pz              559     -0.352060  54 C  pz        
-   281      0.337410  29 C  pz              295      0.337410  30 C  pz        
-   573      0.337410  55 C  pz              587      0.337410  56 C  pz        
-   267      0.298052  28 N  pz              601      0.298052  57 N  pz        
- 
- Vector  233  Occ=0.000000D+00  E= 2.372030D-01  Symmetry=b2u
-              MO Center= -2.5D-13,  2.8D-14, -2.1D-12, r^2= 7.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   108      0.658998  12 H  s               110     -0.658998  13 H  s         
-   756      0.658998  72 H  s               758     -0.658998  73 H  s         
-   144     -0.553645  16 C  s               158      0.553645  17 C  s         
-   704     -0.553645  68 C  s               718      0.553645  69 C  s         
-   330     -0.546630  33 H  s               332      0.546630  34 H  s         
- 
- Vector  234  Occ=0.000000D+00  E= 2.372048D-01  Symmetry=b2g
-              MO Center= -7.9D-09, -1.5D-10, -3.7D-13, r^2= 3.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   309     -0.355483  31 C  pz              323     -0.355483  32 C  pz        
-   545      0.355483  53 C  pz              559      0.355483  54 C  pz        
-   281      0.338802  29 C  pz              295      0.338802  30 C  pz        
-   573     -0.338802  55 C  pz              587     -0.338802  56 C  pz        
-   267      0.300476  28 N  pz              601     -0.300476  57 N  pz        
- 
- Vector  235  Occ=0.000000D+00  E= 2.541794D-01  Symmetry=b3u
-              MO Center= -1.2D-12, -2.0D-12,  1.1D-13, r^2= 9.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   256      0.789962  26 H  s               258      0.789962  27 H  s         
-   608     -0.789962  58 H  s               610     -0.789962  59 H  s         
-   204     -0.587606  22 C  s               218     -0.587606  23 C  s         
-   644      0.587606  62 C  s               658      0.587606  63 C  s         
-     2      0.483505   1 H  s                 4      0.483505   2 H  s         
- 
- Vector  236  Occ=0.000000D+00  E= 2.545757D-01  Symmetry=ag
-              MO Center=  1.4D-12,  5.0D-12, -1.2D-12, r^2= 9.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   256      0.777068  26 H  s               258      0.777068  27 H  s         
-   608      0.777068  58 H  s               610      0.777068  59 H  s         
-   204     -0.600610  22 C  s               218     -0.600610  23 C  s         
-   644     -0.600610  62 C  s               658     -0.600610  63 C  s         
-     2      0.487523   1 H  s                 4      0.487523   2 H  s         
- 
- Vector  237  Occ=0.000000D+00  E= 2.603271D-01  Symmetry=au
-              MO Center= -4.7D-10,  4.7D-12, -1.1D-12, r^2= 1.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   341      0.410296  35 C  pz              355     -0.410296  36 C  pz        
-   513     -0.410296  49 C  pz              527      0.410296  50 C  pz        
-   369     -0.264058  37 N  pz              383      0.264058  38 N  pz        
-   485      0.264058  47 N  pz              499     -0.264058  48 N  pz        
-   309     -0.255936  31 C  pz              323      0.255936  32 C  pz        
- 
- Vector  238  Occ=0.000000D+00  E= 2.608583D-01  Symmetry=b2u
-              MO Center= -7.2D-13, -1.7D-12, -1.5D-12, r^2= 1.1D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   256      0.750920  26 H  s               258     -0.750920  27 H  s         
-   608      0.750920  58 H  s               610     -0.750920  59 H  s         
-     2      0.730891   1 H  s                 4     -0.730891   2 H  s         
-   862      0.730891  83 H  s               864     -0.730891  84 H  s         
-    11      0.540649   3 C  px               25     -0.540649   4 C  px        
- 
- Vector  239  Occ=0.000000D+00  E= 2.611459D-01  Symmetry=b1g
-              MO Center=  1.6D-12,  1.5D-13, -5.5D-12, r^2= 1.1D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     2      0.745432   1 H  s                 4     -0.745432   2 H  s         
-   256      0.747545  26 H  s               258     -0.747545  27 H  s         
-   608     -0.747545  58 H  s               610      0.747545  59 H  s         
-   862     -0.745432  83 H  s               864      0.745432  84 H  s         
-    11      0.547273   3 C  px               25     -0.547273   4 C  px        
- 
- Vector  240  Occ=0.000000D+00  E= 2.669797D-01  Symmetry=b3u
-              MO Center= -1.1D-11,  1.8D-12,  3.2D-13, r^2= 1.0D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   108      0.811952  12 H  s               110      0.811952  13 H  s         
-   756     -0.811952  72 H  s               758     -0.811952  73 H  s         
-   256     -0.556966  26 H  s               258     -0.556966  27 H  s         
-   608      0.556966  58 H  s               610      0.556966  59 H  s         
-    10     -0.530964   3 C  s                24     -0.530964   4 C  s         
- 
- Vector  241  Occ=0.000000D+00  E= 2.672694D-01  Symmetry=ag
-              MO Center= -8.1D-12,  1.1D-11,  9.3D-14, r^2= 1.1D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   108      0.802030  12 H  s               110      0.802030  13 H  s         
-   756      0.802030  72 H  s               758      0.802030  73 H  s         
-   256     -0.623547  26 H  s               258     -0.623547  27 H  s         
-   608     -0.623547  58 H  s               610     -0.623547  59 H  s         
-    10     -0.514970   3 C  s                24     -0.514970   4 C  s         
- 
- Vector  242  Occ=0.000000D+00  E= 2.683489D-01  Symmetry=b3u
-              MO Center= -2.7D-12,  1.3D-12, -3.5D-14, r^2= 2.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   366      0.869544  37 N  s               380      0.869544  38 N  s         
-   482     -0.869544  47 N  s               496     -0.869544  48 N  s         
-   232     -0.622729  24 C  s               246     -0.622729  25 C  s         
-   616      0.622729  60 C  s               630      0.622729  61 C  s         
-   339     -0.494436  35 C  px              353     -0.494436  36 C  px        
- 
- Vector  243  Occ=0.000000D+00  E= 2.730476D-01  Symmetry=b2u
-              MO Center=  3.9D-12, -5.5D-12,  2.7D-12, r^2= 1.3D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     2      0.811853   1 H  s                 4     -0.811853   2 H  s         
-   862      0.811853  83 H  s               864     -0.811853  84 H  s         
-    12      0.534233   3 C  py               26      0.534233   4 C  py        
-   840      0.534233  81 C  py              854      0.534233  82 C  py        
-   108      0.529531  12 H  s               110     -0.529531  13 H  s         
- 
- Vector  244  Occ=0.000000D+00  E= 2.731896D-01  Symmetry=b1g
-              MO Center=  5.6D-12,  5.7D-13, -8.5D-13, r^2= 1.3D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     2      0.797985   1 H  s                 4     -0.797985   2 H  s         
-   862     -0.797985  83 H  s               864      0.797985  84 H  s         
-   108      0.541341  12 H  s               110     -0.541341  13 H  s         
-   756     -0.541341  72 H  s               758      0.541341  73 H  s         
-    12      0.532630   3 C  py               26      0.532630   4 C  py        
- 
- Vector  245  Occ=0.000000D+00  E= 2.831027D-01  Symmetry=ag
-              MO Center=  2.1D-12, -2.9D-12,  1.1D-12, r^2= 2.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   366      1.012511  37 N  s               380      1.012511  38 N  s         
-   482      1.012511  47 N  s               496      1.012511  48 N  s         
-   232     -0.772515  24 C  s               246     -0.772515  25 C  s         
-   616     -0.772515  60 C  s               630     -0.772515  61 C  s         
-   418     -0.757072  41 H  s               448     -0.757072  44 H  s         
- 
- Vector  246  Occ=0.000000D+00  E= 2.956199D-01  Symmetry=b1g
-              MO Center= -2.4D-12, -2.7D-12,  2.2D-13, r^2= 4.6D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   232      0.819415  24 C  s               246     -0.819415  25 C  s         
-   616     -0.819415  60 C  s               630      0.819415  61 C  s         
-   394      0.754552  39 C  s               408     -0.754552  40 C  s         
-   454     -0.754552  45 C  s               468      0.754552  46 C  s         
-   116      0.745752  14 C  s               130     -0.745752  15 C  s         
- 
- Vector  247  Occ=0.000000D+00  E= 2.965867D-01  Symmetry=b2u
-              MO Center=  3.0D-12,  9.5D-13,  3.4D-12, r^2= 5.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   116      0.837171  14 C  s               130     -0.837171  15 C  s         
-   732      0.837171  70 C  s               746     -0.837171  71 C  s         
-   232      0.770964  24 C  s               246     -0.770964  25 C  s         
-   616      0.770964  60 C  s               630     -0.770964  61 C  s         
-   306     -0.645707  31 C  s               320      0.645707  32 C  s         
- 
- Vector  248  Occ=0.000000D+00  E= 3.023724D-01  Symmetry=b3g
-              MO Center=  1.5D-10, -8.7D-12, -4.6D-14, r^2= 7.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   397      0.470226  39 C  pz              411     -0.470226  40 C  pz        
-   457      0.470226  45 C  pz              471     -0.470226  46 C  pz        
-   427     -0.464633  42 C  pz              441      0.464633  43 C  pz        
-   393      0.301101  39 C  pz              407     -0.301101  40 C  pz        
-   453      0.301101  45 C  pz              467     -0.301101  46 C  pz        
- 
- Vector  249  Occ=0.000000D+00  E= 3.050453D-01  Symmetry=b3u
-              MO Center= -6.6D-12, -4.9D-12, -1.6D-13, r^2= 8.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      1.092475   7 C  s                56      1.092475   8 C  s         
-   806     -1.092475  77 C  s               820     -1.092475  78 C  s         
-   116     -0.964880  14 C  s               130     -0.964880  15 C  s         
-   732      0.964880  70 C  s               746      0.964880  71 C  s         
-   145     -0.569395  16 C  px              159     -0.569395  17 C  px        
- 
- Vector  250  Occ=0.000000D+00  E= 3.057955D-01  Symmetry=ag
-              MO Center= -1.4D-12,  8.8D-13,  1.8D-12, r^2= 9.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      1.127863   7 C  s                56      1.127863   8 C  s         
-   806      1.127863  77 C  s               820      1.127863  78 C  s         
-   116     -1.030656  14 C  s               130     -1.030656  15 C  s         
-   732     -1.030656  70 C  s               746     -1.030656  71 C  s         
-    72     -0.570070   9 C  py               86      0.570070  10 C  py        
- 
- Vector  251  Occ=0.000000D+00  E= 3.087743D-01  Symmetry=b1g
-              MO Center= -4.7D-12,  5.9D-13,  2.3D-13, r^2= 6.7D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   116      0.917585  14 C  s               130     -0.917585  15 C  s         
-   732     -0.917585  70 C  s               746      0.917585  71 C  s         
-   394     -0.807123  39 C  s               408      0.807123  40 C  s         
-   454      0.807123  45 C  s               468     -0.807123  46 C  s         
-   425     -0.635634  42 C  px              439      0.635634  43 C  px        
- 
- Vector  252  Occ=0.000000D+00  E= 3.117045D-01  Symmetry=b2u
-              MO Center= -9.4D-13,  2.3D-13,  3.1D-13, r^2= 7.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   232      0.850328  24 C  s               246     -0.850328  25 C  s         
-   616      0.850328  60 C  s               630     -0.850328  61 C  s         
-   116     -0.751352  14 C  s               130      0.751352  15 C  s         
-   732     -0.751352  70 C  s               746      0.751352  71 C  s         
-   205     -0.656958  22 C  px              219      0.656958  23 C  px        
- 
- Vector  253  Occ=0.000000D+00  E= 3.131443D-01  Symmetry=b3u
-              MO Center= -2.1D-12, -3.9D-12,  1.5D-13, r^2= 6.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   306      0.758720  31 C  s               320      0.758720  32 C  s         
-   542     -0.758720  53 C  s               556     -0.758720  54 C  s         
-   232     -0.645739  24 C  s               246     -0.645739  25 C  s         
-   616      0.645739  60 C  s               630      0.645739  61 C  s         
-   176      0.538840  20 N  s               190      0.538840  21 N  s         
- 
- Vector  254  Occ=0.000000D+00  E= 3.148933D-01  Symmetry=ag
-              MO Center= -4.2D-13,  1.8D-12,  2.5D-12, r^2= 5.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   306      0.730391  31 C  s               320      0.730391  32 C  s         
-   542      0.730391  53 C  s               556      0.730391  54 C  s         
-   232     -0.557093  24 C  s               246     -0.557093  25 C  s         
-   616     -0.557093  60 C  s               630     -0.557093  61 C  s         
-   366     -0.505054  37 N  s               380     -0.505054  38 N  s         
- 
- Vector  255  Occ=0.000000D+00  E= 3.174129D-01  Symmetry=b1g
-              MO Center=  5.0D-08, -1.6D-09, -1.1D-12, r^2= 5.7D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   425      0.843484  42 C  px              439     -0.843484  43 C  px        
-   232     -0.718583  24 C  s               246      0.718583  25 C  s         
-   616      0.718583  60 C  s               630     -0.718583  61 C  s         
-   394      0.696534  39 C  s               408     -0.696534  40 C  s         
-   454     -0.696534  45 C  s               468      0.696534  46 C  s         
- 
- Vector  256  Occ=0.000000D+00  E= 3.226513D-01  Symmetry=b2u
-              MO Center= -4.7D-08,  3.3D-12,  4.2D-12, r^2= 6.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.590685   7 C  s                56     -0.590685   8 C  s         
-   806      0.590685  77 C  s               820     -0.590685  78 C  s         
-    71      0.560933   9 C  px               85     -0.560933  10 C  px        
-   779     -0.560933  75 C  px              793      0.560933  76 C  px        
-   278     -0.557944  29 C  s               292      0.557944  30 C  s         
- 
- Vector  257  Occ=0.000000D+00  E= 3.346977D-01  Symmetry=b1g
-              MO Center=  7.5D-12,  2.3D-14, -1.2D-12, r^2= 8.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   204      0.712812  22 C  s               218     -0.712812  23 C  s         
-   644     -0.712812  62 C  s               658      0.712812  63 C  s         
-    12      0.708365   3 C  py               26      0.708365   4 C  py        
-   840     -0.708365  81 C  py              854     -0.708365  82 C  py        
-    42      0.659489   7 C  s                56     -0.659489   8 C  s         
- 
- Vector  258  Occ=0.000000D+00  E= 3.351089D-01  Symmetry=b2u
-              MO Center= -2.1D-09, -4.0D-13, -1.1D-13, r^2= 8.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   204      0.717810  22 C  s               218     -0.717810  23 C  s         
-   644      0.717810  62 C  s               658     -0.717810  63 C  s         
-   176     -0.624102  20 N  s               190      0.624102  21 N  s         
-   672     -0.624102  64 N  s               686      0.624102  65 N  s         
-   338      0.592171  35 C  s               352     -0.592171  36 C  s         
- 
- Vector  259  Occ=0.000000D+00  E= 3.352200D-01  Symmetry=ag
-              MO Center=  2.2D-12,  5.5D-13,  4.1D-12, r^2= 4.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   424      0.800622  42 C  s               438      0.800622  43 C  s         
-   394     -0.581138  39 C  s               408     -0.581138  40 C  s         
-   454     -0.581138  45 C  s               468     -0.581138  46 C  s         
-   338     -0.547644  35 C  s               352     -0.547644  36 C  s         
-   510     -0.547644  49 C  s               524     -0.547644  50 C  s         
- 
- Vector  260  Occ=0.000000D+00  E= 3.400937D-01  Symmetry=b3u
-              MO Center=  1.1D-12, -1.2D-10,  3.3D-14, r^2= 7.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    70      0.645770   9 C  s                84      0.645770  10 C  s         
-   778     -0.645770  75 C  s               792     -0.645770  76 C  s         
-   116     -0.630310  14 C  s               130     -0.630310  15 C  s         
-   732      0.630310  70 C  s               746      0.630310  71 C  s         
-   232     -0.534747  24 C  s               246     -0.534747  25 C  s         
- 
- Vector  261  Occ=0.000000D+00  E= 3.466735D-01  Symmetry=ag
-              MO Center=  1.8D-13,  3.0D-12, -5.5D-15, r^2= 9.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    98      0.873063  11 N  s               764      0.873063  74 N  s         
-   116      0.672214  14 C  s               130      0.672214  15 C  s         
-   732      0.672214  70 C  s               746      0.672214  71 C  s         
-    70     -0.583637   9 C  s                84     -0.583637  10 C  s         
-   778     -0.583637  75 C  s               792     -0.583637  76 C  s         
- 
- Vector  262  Occ=0.000000D+00  E= 3.483172D-01  Symmetry=b1g
-              MO Center=  5.7D-12, -1.1D-13,  8.3D-13, r^2= 4.6D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   425      1.101289  42 C  px              439     -1.101289  43 C  px        
-   394      0.813532  39 C  s               408     -0.813532  40 C  s         
-   454     -0.813532  45 C  s               468      0.813532  46 C  s         
-   395      0.635461  39 C  px              409     -0.635461  40 C  px        
-   455      0.635461  45 C  px              469     -0.635461  46 C  px        
- 
- Vector  263  Occ=0.000000D+00  E= 3.502194D-01  Symmetry=b3u
-              MO Center=  3.0D-09,  9.4D-10, -2.2D-13, r^2= 6.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   264     -0.857001  28 N  s               598      0.857001  57 N  s         
-    98      0.813182  11 N  s               764     -0.813182  74 N  s         
-   307     -0.528234  31 C  px              321     -0.528234  32 C  px        
-   543     -0.528234  53 C  px              557     -0.528234  54 C  px        
-   330     -0.489672  33 H  s               332     -0.489672  34 H  s         
- 
- Vector  264  Occ=0.000000D+00  E= 3.611633D-01  Symmetry=b2u
-              MO Center= -2.0D-09, -3.7D-13,  1.8D-12, r^2= 4.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   338      1.015322  35 C  s               352     -1.015322  36 C  s         
-   510      1.015322  49 C  s               524     -1.015322  50 C  s         
-   232     -0.621675  24 C  s               246      0.621675  25 C  s         
-   616     -0.621675  60 C  s               630      0.621675  61 C  s         
-   396     -0.600851  39 C  py              410     -0.600851  40 C  py        
- 
- Vector  265  Occ=0.000000D+00  E= 3.654438D-01  Symmetry=b3u
-              MO Center= -7.8D-13,  1.3D-09,  1.4D-13, r^2= 9.6D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      1.017877   7 C  s                56      1.017877   8 C  s         
-   806     -1.017877  77 C  s               820     -1.017877  78 C  s         
-   232     -0.861771  24 C  s               246     -0.861771  25 C  s         
-   616      0.861771  60 C  s               630      0.861771  61 C  s         
-   116     -0.734979  14 C  s               130     -0.734979  15 C  s         
- 
- Vector  266  Occ=0.000000D+00  E= 3.668817D-01  Symmetry=ag
-              MO Center= -2.6D-09, -3.6D-12, -3.2D-12, r^2= 1.0D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      1.018440   7 C  s                56      1.018440   8 C  s         
-   806      1.018440  77 C  s               820      1.018440  78 C  s         
-   232     -0.890185  24 C  s               246     -0.890185  25 C  s         
-   616     -0.890185  60 C  s               630     -0.890185  61 C  s         
-   116     -0.727806  14 C  s               130     -0.727806  15 C  s         
- 
- Vector  267  Occ=0.000000D+00  E= 3.695194D-01  Symmetry=b2u
-              MO Center=  1.5D-09, -1.0D-12,  1.3D-12, r^2= 8.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   117      0.706386  14 C  px              131     -0.706386  15 C  px        
-   733     -0.706386  70 C  px              747      0.706386  71 C  px        
-   176     -0.650719  20 N  s               190      0.650719  21 N  s         
-   672     -0.650719  64 N  s               686      0.650719  65 N  s         
-    12      0.618178   3 C  py               26      0.618178   4 C  py        
- 
- Vector  268  Occ=0.000000D+00  E= 3.709412D-01  Symmetry=b1g
-              MO Center=  1.4D-12,  1.1D-11, -5.0D-15, r^2= 6.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   168      0.708616  18 H  s               170     -0.708616  19 H  s         
-   696     -0.708616  66 H  s               698      0.708616  67 H  s         
-   425      0.625623  42 C  px              439     -0.625623  43 C  px        
-   279     -0.492573  29 C  px              293      0.492573  30 C  px        
-   571     -0.492573  55 C  px              585      0.492573  56 C  px        
- 
- Vector  269  Occ=0.000000D+00  E= 3.811506D-01  Symmetry=b1g
-              MO Center= -1.5D-12, -5.3D-10,  2.8D-12, r^2= 7.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   232      1.032934  24 C  s               246     -1.032934  25 C  s         
-   616     -1.032934  60 C  s               630      1.032934  61 C  s         
-   204     -0.611411  22 C  s               218      0.611411  23 C  s         
-   308      0.612541  31 C  py              322      0.612541  32 C  py        
-   544     -0.612541  53 C  py              558     -0.612541  54 C  py        
- 
- Vector  270  Occ=0.000000D+00  E= 3.946987D-01  Symmetry=ag
-              MO Center= -6.0D-10,  9.5D-13,  4.5D-13, r^2= 5.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   264      1.787807  28 N  s               598      1.787807  57 N  s         
-   308     -1.134598  31 C  py              322      1.134598  32 C  py        
-   544     -1.134598  53 C  py              558      1.134598  54 C  py        
-    98     -0.934550  11 N  s               764     -0.934550  74 N  s         
-   306     -0.871433  31 C  s               320     -0.871433  32 C  s         
- 
- Vector  271  Occ=0.000000D+00  E= 3.958032D-01  Symmetry=b3u
-              MO Center=  4.2D-12,  5.5D-10, -1.6D-14, r^2= 5.7D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   394      1.058391  39 C  s               408      1.058391  40 C  s         
-   454     -1.058391  45 C  s               468     -1.058391  46 C  s         
-   425      0.919243  42 C  px              439      0.919243  43 C  px        
-    98     -0.891311  11 N  s               764      0.891311  74 N  s         
-   264      0.859149  28 N  s               598     -0.859149  57 N  s         
- 
- Vector  272  Occ=0.000000D+00  E= 3.971132D-01  Symmetry=b2u
-              MO Center= -1.6D-10, -1.7D-13, -2.1D-13, r^2= 6.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   116      1.008694  14 C  s               130     -1.008694  15 C  s         
-   732      1.008694  70 C  s               746     -1.008694  71 C  s         
-   338      0.896658  35 C  s               352     -0.896658  36 C  s         
-   510      0.896658  49 C  s               524     -0.896658  50 C  s         
-   144     -0.804154  16 C  s               158      0.804154  17 C  s         
- 
- Vector  273  Occ=0.000000D+00  E= 4.040974D-01  Symmetry=b3u
-              MO Center= -3.3D-13, -4.6D-11, -2.8D-13, r^2= 5.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   264      1.962582  28 N  s               598     -1.962582  57 N  s         
-   306     -1.023000  31 C  s               320     -1.023000  32 C  s         
-   542      1.023000  53 C  s               556      1.023000  54 C  s         
-   308     -0.990519  31 C  py              322      0.990519  32 C  py        
-   544      0.990519  53 C  py              558     -0.990519  54 C  py        
- 
- Vector  274  Occ=0.000000D+00  E= 4.043875D-01  Symmetry=ag
-              MO Center= -4.2D-10,  1.3D-11, -2.4D-14, r^2= 7.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   264      1.660742  28 N  s               598      1.660742  57 N  s         
-    98      1.076554  11 N  s               764      1.076554  74 N  s         
-    42     -1.018024   7 C  s                56     -1.018024   8 C  s         
-   806     -1.018024  77 C  s               820     -1.018024  78 C  s         
-   232     -1.006594  24 C  s               246     -1.006594  25 C  s         
- 
- Vector  275  Occ=0.000000D+00  E= 4.084580D-01  Symmetry=b1g
-              MO Center=  1.5D-08,  1.5D-08,  2.4D-13, r^2= 7.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   144     -1.079439  16 C  s               158      1.079439  17 C  s         
-   704      1.079439  68 C  s               718     -1.079439  69 C  s         
-   116      1.060608  14 C  s               130     -1.060608  15 C  s         
-   732     -1.060608  70 C  s               746      1.060608  71 C  s         
-   338      0.974603  35 C  s               352     -0.974603  36 C  s         
- 
- Vector  276  Occ=0.000000D+00  E= 4.105244D-01  Symmetry=b3u
-              MO Center=  1.1D-11, -1.6D-08,  1.5D-13, r^2= 3.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   425      1.336540  42 C  px              439      1.336540  43 C  px        
-   394      1.195527  39 C  s               408      1.195527  40 C  s         
-   454     -1.195527  45 C  s               468     -1.195527  46 C  s         
-   366     -0.960139  37 N  s               380     -0.960139  38 N  s         
-   482      0.960139  47 N  s               496      0.960139  48 N  s         
- 
- Vector  277  Occ=0.000000D+00  E= 4.185559D-01  Symmetry=ag
-              MO Center= -4.3D-11, -2.3D-12, -7.0D-13, r^2= 3.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   426      1.007065  42 C  py              440     -1.007065  43 C  py        
-   424      0.803851  42 C  s               438      0.803851  43 C  s         
-   395     -0.756081  39 C  px              409     -0.756081  40 C  px        
-   455      0.756081  45 C  px              469      0.756081  46 C  px        
-   418      0.724785  41 H  s               448      0.724785  44 H  s         
- 
- Vector  278  Occ=0.000000D+00  E= 4.189930D-01  Symmetry=b2u
-              MO Center= -2.2D-08,  7.0D-12,  6.2D-12, r^2= 5.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   339      1.229075  35 C  px              353     -1.229075  36 C  px        
-   366     -1.232561  37 N  s               380      1.232561  38 N  s         
-   482     -1.232561  47 N  s               496      1.232561  48 N  s         
-   511     -1.229075  49 C  px              525      1.229075  50 C  px        
-   204     -1.015390  22 C  s               218      1.015390  23 C  s         
- 
- Vector  279  Occ=0.000000D+00  E= 4.350094D-01  Symmetry=b3u
-              MO Center= -1.5D-11,  1.3D-09, -1.6D-13, r^2= 5.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   264      1.419554  28 N  s               598     -1.419554  57 N  s         
-   308     -1.354957  31 C  py              322      1.354957  32 C  py        
-   544      1.354957  53 C  py              558     -1.354957  54 C  py        
-   233     -1.153633  24 C  px              247     -1.153633  25 C  px        
-   617     -1.153633  60 C  px              631     -1.153633  61 C  px        
- 
- Vector  280  Occ=0.000000D+00  E= 4.376092D-01  Symmetry=b1g
-              MO Center= -5.8D-12,  3.3D-11,  6.6D-12, r^2= 3.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   366      1.953625  37 N  s               380     -1.953625  38 N  s         
-   482     -1.953625  47 N  s               496      1.953625  48 N  s         
-   339     -1.619869  35 C  px              353      1.619869  36 C  px        
-   511     -1.619869  49 C  px              525      1.619869  50 C  px        
-   278     -1.173278  29 C  s               292      1.173278  30 C  s         
- 
- Vector  281  Occ=0.000000D+00  E= 4.398327D-01  Symmetry=b2u
-              MO Center=  9.0D-09,  8.7D-10,  4.9D-12, r^2= 3.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   424      1.326759  42 C  s               438     -1.326759  43 C  s         
-   278      1.175898  29 C  s               292     -1.175898  30 C  s         
-   570      1.175898  55 C  s               584     -1.175898  56 C  s         
-   366     -1.136483  37 N  s               380      1.136483  38 N  s         
-   482     -1.136483  47 N  s               496      1.136483  48 N  s         
- 
- Vector  282  Occ=0.000000D+00  E= 4.481979D-01  Symmetry=ag
-              MO Center=  3.3D-12,  1.4D-10,  4.7D-13, r^2= 5.7D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   233      1.029597  24 C  px              247      1.029597  25 C  px        
-   617     -1.029597  60 C  px              631     -1.029597  61 C  px        
-   308      0.883113  31 C  py              322     -0.883113  32 C  py        
-   544      0.883113  53 C  py              558     -0.883113  54 C  py        
-   117      0.849987  14 C  px              131      0.849987  15 C  px        
- 
- Vector  283  Occ=0.000000D+00  E= 4.615855D-01  Symmetry=b2u
-              MO Center= -2.7D-09, -5.4D-13, -1.0D-11, r^2= 3.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   424      1.777386  42 C  s               438     -1.777386  43 C  s         
-   339      1.380212  35 C  px              353     -1.380212  36 C  px        
-   511     -1.380212  49 C  px              525      1.380212  50 C  px        
-   366     -1.317835  37 N  s               380      1.317835  38 N  s         
-   482     -1.317835  47 N  s               496      1.317835  48 N  s         
- 
- Vector  284  Occ=0.000000D+00  E= 4.666032D-01  Symmetry=b3u
-              MO Center= -5.4D-12, -8.1D-10, -1.0D-13, r^2= 4.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   394      1.694116  39 C  s               408      1.694116  40 C  s         
-   454     -1.694116  45 C  s               468     -1.694116  46 C  s         
-   425      1.358974  42 C  px              439      1.358974  43 C  px        
-   338     -0.785444  35 C  s               352     -0.785444  36 C  s         
-   510      0.785444  49 C  s               524      0.785444  50 C  s         
- 
- Vector  285  Occ=0.000000D+00  E= 4.700843D-01  Symmetry=b1g
-              MO Center=  1.5D-09, -9.6D-12, -4.6D-13, r^2= 5.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   339      1.089902  35 C  px              353     -1.089902  36 C  px        
-   511      1.089902  49 C  px              525     -1.089902  50 C  px        
-   233      0.930893  24 C  px              247     -0.930893  25 C  px        
-   617      0.930893  60 C  px              631     -0.930893  61 C  px        
-   366     -0.921942  37 N  s               380      0.921942  38 N  s         
- 
- Vector  286  Occ=0.000000D+00  E= 4.767599D-01  Symmetry=ag
-              MO Center=  1.5D-10, -1.2D-10,  4.8D-14, r^2= 6.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    70      1.063142   9 C  s                84      1.063142  10 C  s         
-   778      1.063142  75 C  s               792      1.063142  76 C  s         
-   424      0.945659  42 C  s               438      0.945659  43 C  s         
-   306     -0.903019  31 C  s               320     -0.903019  32 C  s         
-   542     -0.903019  53 C  s               556     -0.903019  54 C  s         
- 
- Vector  287  Occ=0.000000D+00  E= 4.825314D-01  Symmetry=b2u
-              MO Center= -5.3D-11,  2.4D-13,  9.8D-13, r^2= 5.7D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   366      1.613667  37 N  s               380     -1.613667  38 N  s         
-   482      1.613667  47 N  s               496     -1.613667  48 N  s         
-   424     -1.409127  42 C  s               438      1.409127  43 C  s         
-   306     -1.339174  31 C  s               320      1.339174  32 C  s         
-   542     -1.339174  53 C  s               556      1.339174  54 C  s         
- 
- Vector  288  Occ=0.000000D+00  E= 4.832792D-01  Symmetry=b1g
-              MO Center= -2.9D-09, -5.3D-11, -4.4D-13, r^2= 5.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   338     -1.148617  35 C  s               352      1.148617  36 C  s         
-   510      1.148617  49 C  s               524     -1.148617  50 C  s         
-   306     -1.074338  31 C  s               320      1.074338  32 C  s         
-   542      1.074338  53 C  s               556     -1.074338  54 C  s         
-    70      1.058975   9 C  s                84     -1.058975  10 C  s         
- 
- Vector  289  Occ=0.000000D+00  E= 4.850569D-01  Symmetry=b3u
-              MO Center= -3.8D-12,  1.0D-10,  1.4D-13, r^2= 8.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    70      1.325292   9 C  s                84      1.325292  10 C  s         
-   778     -1.325292  75 C  s               792     -1.325292  76 C  s         
-   394     -1.114256  39 C  s               408     -1.114256  40 C  s         
-   454      1.114256  45 C  s               468      1.114256  46 C  s         
-   117      0.977179  14 C  px              131      0.977179  15 C  px        
- 
- Vector  290  Occ=0.000000D+00  E= 4.850713D-01  Symmetry=ag
-              MO Center=  3.9D-10,  1.9D-10,  1.3D-12, r^2= 5.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   424      1.137829  42 C  s               438      1.137829  43 C  s         
-   116      0.884619  14 C  s               130      0.884619  15 C  s         
-   732      0.884619  70 C  s               746      0.884619  71 C  s         
-    70     -0.852979   9 C  s                84     -0.852979  10 C  s         
-   778     -0.852979  75 C  s               792     -0.852979  76 C  s         
- 
- Vector  291  Occ=0.000000D+00  E= 4.993366D-01  Symmetry=b1g
-              MO Center= -7.2D-10,  4.8D-10, -2.4D-13, r^2= 3.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   425      1.074966  42 C  px              439     -1.074966  43 C  px        
-   395      1.050126  39 C  px              409     -1.050126  40 C  px        
-   455      1.050126  45 C  px              469     -1.050126  46 C  px        
-   306     -0.915784  31 C  s               320      0.915784  32 C  s         
-   542      0.915784  53 C  s               556     -0.915784  54 C  s         
- 
- Vector  292  Occ=0.000000D+00  E= 4.995666D-01  Symmetry=b3u
-              MO Center=  7.3D-12, -2.4D-12, -3.1D-13, r^2= 7.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   278      1.657966  29 C  s               292      1.657966  30 C  s         
-   570     -1.657966  55 C  s               584     -1.657966  56 C  s         
-   308      1.293685  31 C  py              322     -1.293685  32 C  py        
-   544     -1.293685  53 C  py              558      1.293685  54 C  py        
-    98     -1.272382  11 N  s               764      1.272382  74 N  s         
- 
- Vector  293  Occ=0.000000D+00  E= 5.032725D-01  Symmetry=b2u
-              MO Center=  2.2D-10, -2.9D-12,  3.8D-13, r^2= 3.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   338      1.145628  35 C  s               352     -1.145628  36 C  s         
-   510      1.145628  49 C  s               524     -1.145628  50 C  s         
-    10      0.857916   3 C  s                24     -0.857916   4 C  s         
-   838      0.857916  81 C  s               852     -0.857916  82 C  s         
-   233     -0.816869  24 C  px              247      0.816869  25 C  px        
- 
-
- center of mass
- --------------
- x =  -0.00000000 y =   0.00000000 z =   0.00000000
-
- moments of inertia (a.u.)
- ------------------
-       14339.845545355523           0.000000000000           0.000000000000
-           0.000000000000      145931.325740887376           0.000000000000
-           0.000000000000           0.000000000000      160271.171286242810
- 
-     Multipole analysis of the density
-     ---------------------------------
- 
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000   -193.000000   -193.000000    386.000000
- 
-     1   1 0 0      0.000000      0.000000      0.000000     -0.000000
-     1   0 1 0     -0.000000     -0.000000     -0.000000      0.000000
-     1   0 0 1     -0.000000     -0.000000     -0.000000      0.000000
- 
-     2   2 0 0   -145.252993 -38269.364389 -38269.364389  76393.475784
-     2   1 1 0      0.000000      0.000000      0.000000      0.000000
-     2   1 0 1      0.000000      0.000000      0.000000      0.000000
-     2   0 2 0   -185.469043  -3955.497077  -3955.497077   7725.525112
-     2   0 1 1      0.000000      0.000000      0.000000      0.000000
-     2   0 0 2   -250.868335   -125.434168   -125.434168      0.000000
- 
-  int_init: cando_txs set to always be  F
-                                NWChem TDDFT Module
-                                -------------------
- 
- 
-            General Information
-            -------------------
-           No. of orbitals :  1728
-            Alpha orbitals :   864
-             Beta orbitals :   864
-        Alpha frozen cores :     0
-         Beta frozen cores :     0
-     Alpha frozen virtuals :     0
-      Beta frozen virtuals :     0
-         Spin multiplicity :     1
-    Number of AO functions :   864
-        Use of symmetry is : off
-      Symmetry adaption is : on 
-         Schwarz screening : 0.10D-07
- 
-              XC Information
-              --------------
-              Hartree-Fock (Exact) Exchange   1.00          
-            CAM-Becke88 Exchange Functional   1.00          
-       Lee-Yang-Parr Correlation Functional   1.00          
-           Alpha           :  0.00
-           Beta            :  1.00
-           Gamma           :  0.33
- 
-             TDDFT Information
-             -----------------
-          Calculation type : TDDFT             
-         Wavefunction type : Restricted singlets
-          No. of electrons :   386
-           Alpha electrons :   193
-            Beta electrons :   193
-              No. of roots :     5
-          Max subspacesize :  5000
-            Max iterations :   100
-               Target root :     1
-           Target symmetry : none
-      Symmetry restriction : off
-                 Algorithm : Incore multiple tensor contraction
-        Davidson threshold : 0.10D-03
- 
- solvent parameters
- solvname_short: dmso    
- solvname_long:  dimethylsulfoxide                  
- dielec:       46.8260
- dielecinf:     2.0079
- nonaqueous SMD model solvent descriptors
- dielec:       46.8260
- sola:          0.0000
- solb:          0.8800
- solc:          0.0000
- solg:         61.7800
- solh:          0.0000
- soln:          1.4170
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1  -24.14363160   -2.55902249    0.00000000     1.200
-     2  -24.14363160    2.55902249    0.00000000     1.200
-     3  -22.53939260   -1.27403438    0.00000000     1.850
-     4  -22.53939260    1.27403438    0.00000000     1.850
-     5  -20.62731559   -5.98910113    0.00000000     1.200
-     6  -20.62731559    5.98910113    0.00000000     1.200
-     7  -19.89984972   -2.03995295    0.00000000     1.850
-     8  -19.89984972    2.03995295    0.00000000     1.850
-     9  -19.13913992   -4.56288207    0.00000000     1.850
-    10  -19.13913992    4.56288207    0.00000000     1.850
-    11  -18.33900250    0.00000000    0.00000000     1.890
-    12  -17.11214248   -9.64951356    0.00000000     1.200
-    13  -17.11214248    9.64951356    0.00000000     1.200
-    14  -16.67674415   -5.45777918    0.00000000     1.850
-    15  -16.67674415    5.45777918    0.00000000     1.850
-    16  -15.84899885   -8.02982550    0.00000000     1.850
-    17  -15.84899885    8.02982550    0.00000000     1.850
-    18  -14.56318155   -2.05661185    0.00000000     1.200
-    19  -14.56318155    2.05661185    0.00000000     1.200
-    20  -14.54605729   -3.98659059    0.00000000     1.890
-    21  -14.54605729    3.98659059    0.00000000     1.890
-    22  -13.26886156   -8.03518743    0.00000000     1.850
-    23  -13.26886156    8.03518743    0.00000000     1.850
-    24  -12.43102269   -5.46592885    0.00000000     1.850
-    25  -12.43102269    5.46592885    0.00000000     1.850
-    26  -12.00931985   -9.65721935    0.00000000     1.200
-    27  -12.00931985    9.65721935    0.00000000     1.200
-    28  -10.69282476    0.00000000    0.00000000     1.890
-    29   -9.95223349   -4.59147379    0.00000000     1.850
-    30   -9.95223349    4.59147379    0.00000000     1.850
-    31   -9.19250194   -2.08868209    0.00000000     1.850
-    32   -9.19250194    2.08868209    0.00000000     1.850
-    33   -8.44402683   -5.99606269    0.00000000     1.200
-    34   -8.44402683    5.99606269    0.00000000     1.200
-    35   -6.52233904   -1.35448310    0.00000000     1.850
-    36   -6.52233904    1.35448310    0.00000000     1.850
-    37   -4.50040525   -2.73535752    0.00000000     1.890
-    38   -4.50040525    2.73535752    0.00000000     1.890
-    39   -2.28808117   -1.35847964    0.00000000     1.850
-    40   -2.28808117    1.35847964    0.00000000     1.850
-    41    0.00000000   -4.70937134    0.00000000     1.200
-    42    0.00000000   -2.65092222    0.00000000     1.850
-    43    0.00000000    2.65092222    0.00000000     1.850
-    44    0.00000000    4.70937134    0.00000000     1.200
-    45    2.28808117   -1.35847964    0.00000000     1.850
-    46    2.28808117    1.35847964    0.00000000     1.850
-    47    4.50040525   -2.73535752    0.00000000     1.890
-    48    4.50040525    2.73535752    0.00000000     1.890
-    49    6.52233904   -1.35448310    0.00000000     1.850
-    50    6.52233904    1.35448310    0.00000000     1.850
-    51    8.44402683   -5.99606269    0.00000000     1.200
-    52    8.44402683    5.99606269    0.00000000     1.200
-    53    9.19250194   -2.08868209    0.00000000     1.850
-    54    9.19250194    2.08868209    0.00000000     1.850
-    55    9.95223349   -4.59147379    0.00000000     1.850
-    56    9.95223349    4.59147379    0.00000000     1.850
-    57   10.69282476    0.00000000    0.00000000     1.890
-    58   12.00931985   -9.65721935    0.00000000     1.200
-    59   12.00931985    9.65721935    0.00000000     1.200
-    60   12.43102269   -5.46592885    0.00000000     1.850
-    61   12.43102269    5.46592885    0.00000000     1.850
-    62   13.26886156   -8.03518743    0.00000000     1.850
-    63   13.26886156    8.03518743    0.00000000     1.850
-    64   14.54605729   -3.98659059    0.00000000     1.890
-    65   14.54605729    3.98659059    0.00000000     1.890
-    66   14.56318155   -2.05661185    0.00000000     1.200
-    67   14.56318155    2.05661185    0.00000000     1.200
-    68   15.84899885   -8.02982550    0.00000000     1.850
-    69   15.84899885    8.02982550    0.00000000     1.850
-    70   16.67674415   -5.45777918    0.00000000     1.850
-    71   16.67674415    5.45777918    0.00000000     1.850
-    72   17.11214248   -9.64951356    0.00000000     1.200
-    73   17.11214248    9.64951356    0.00000000     1.200
-    74   18.33900250    0.00000000    0.00000000     1.890
-    75   19.13913992   -4.56288207    0.00000000     1.850
-    76   19.13913992    4.56288207    0.00000000     1.850
-    77   19.89984972   -2.03995295    0.00000000     1.850
-    78   19.89984972    2.03995295    0.00000000     1.850
-    79   20.62731559   -5.98910113    0.00000000     1.200
-    80   20.62731559    5.98910113    0.00000000     1.200
-    81   22.53939260   -1.27403438    0.00000000     1.850
-    82   22.53939260    1.27403438    0.00000000     1.850
-    83   24.14363160   -2.55902249    0.00000000     1.200
-    84   24.14363160    2.55902249    0.00000000     1.200
- number of segments per atom =        128
- number of   points per atom =        128
- atom (   nspa,  nppa )
- ----------------------
-    1 (     54,     0 )       0
-    2 (     54,     0 )       0
-    3 (     52,     0 )       0
-    4 (     52,     0 )       0
-    5 (     56,     0 )       0
-    6 (     56,     0 )       0
-    7 (     24,     0 )       0
-    8 (     24,     0 )       0
-    9 (     46,     0 )       0
-   10 (     46,     0 )       0
-   11 (     40,     0 )       0
-   12 (     54,     0 )       0
-   13 (     54,     0 )       0
-   14 (     30,     0 )       0
-   15 (     30,     0 )       0
-   16 (     50,     0 )       0
-   17 (     50,     0 )       0
-   18 (     14,     0 )       0
-   19 (     14,     0 )       0
-   20 (     40,     0 )       0
-   21 (     40,     0 )       0
-   22 (     50,     0 )       0
-   23 (     50,     0 )       0
-   24 (     30,     0 )       0
-   25 (     30,     0 )       0
-   26 (     54,     0 )       0
-   27 (     54,     0 )       0
-   28 (     40,     0 )       0
-   29 (     42,     0 )       0
-   30 (     42,     0 )       0
-   31 (     26,     0 )       0
-   32 (     26,     0 )       0
-   33 (     52,     0 )       0
-   34 (     52,     0 )       0
-   35 (     26,     0 )       0
-   36 (     26,     0 )       0
-   37 (     58,     0 )       0
-   38 (     58,     0 )       0
-   39 (     26,     0 )       0
-   40 (     26,     0 )       0
-   41 (     48,     0 )       0
-   42 (     36,     0 )       0
-   43 (     36,     0 )       0
-   44 (     48,     0 )       0
-   45 (     26,     0 )       0
-   46 (     26,     0 )       0
-   47 (     58,     0 )       0
-   48 (     58,     0 )       0
-   49 (     26,     0 )       0
-   50 (     26,     0 )       0
-   51 (     52,     0 )       0
-   52 (     52,     0 )       0
-   53 (     26,     0 )       0
-   54 (     26,     0 )       0
-   55 (     42,     0 )       0
-   56 (     42,     0 )       0
-   57 (     40,     0 )       0
-   58 (     54,     0 )       0
-   59 (     54,     0 )       0
-   60 (     30,     0 )       0
-   61 (     30,     0 )       0
-   62 (     50,     0 )       0
-   63 (     50,     0 )       0
-   64 (     40,     0 )       0
-   65 (     40,     0 )       0
-   66 (     14,     0 )       0
-   67 (     14,     0 )       0
-   68 (     50,     0 )       0
-   69 (     50,     0 )       0
-   70 (     30,     0 )       0
-   71 (     30,     0 )       0
-   72 (     54,     0 )       0
-   73 (     54,     0 )       0
-   74 (     40,     0 )       0
-   75 (     46,     0 )       0
-   76 (     46,     0 )       0
-   77 (     24,     0 )       0
-   78 (     24,     0 )       0
-   79 (     56,     0 )       0
-   80 (     56,     0 )       0
-   81 (     52,     0 )       0
-   82 (     52,     0 )       0
-   83 (     54,     0 )       0
-   84 (     54,     0 )       0
- number of -cosmo- surface points =     3464
- molecular surface =    715.772 angstrom**2
- molecular volume  =    412.758 angstrom**3
- G(SMD-CDS) energy (kcal/mol)  =    -0.683
- SMD-CDS SASA (angstrom**2)    =   768.830
-
- 
-            Memory Information
-            ------------------
-          Available GA space size is      110099723112 doubles
-          Available MA space size is         170355020 doubles
-          Length of a trial vector is       129503
-          Estimated peak GA usage is        2624200854 doubles
-          Estimated peak MA usage is             18000 doubles
- 
-    5 smallest eigenvalue differences (eV) 
---------------------------------------------------------
-  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
---------------------------------------------------------
-    1    1  193  194 b2u      -0.255    -0.055     5.438
-    2    1  192  194 b1g      -0.262    -0.055     5.636
-    3    1  191  194 b3u      -0.265    -0.055     5.720
-    4    1  190  194 ag       -0.266    -0.055     5.731
-    5    1  193  195 b1g      -0.255    -0.043     5.767
---------------------------------------------------------
-
-  Entering Davidson iterations
-  Restricted singlet excited states
-
-  Iter   NTrls   NConv    DeltaV     DeltaE      Time   
-  ----  ------  ------  ---------  ---------  --------- 
-    1      5       0     0.22E+00   0.10+100       14.2
-    2     15       0     0.13E+00   0.40E-01       24.8
-    3     25       0     0.88E-01   0.15E-01       25.2
-    4     35       0     0.59E-01   0.82E-02       25.4
-    5     45       0     0.44E-01   0.59E-02       25.0
-    6     55       0     0.25E-01   0.25E-02       25.0
-    7     65       0     0.15E-01   0.64E-03       24.8
-    8     75       0     0.79E-02   0.23E-03       25.0
-    9     84       1     0.20E-02   0.36E-04       22.9
-   10     92       1     0.78E-03   0.32E-05       21.5
-   11     98       3     0.28E-03   0.54E-06       17.3
-   12    101       4     0.12E-03   0.81E-07       14.5
-   13    102       5     0.64E-04   0.72E-08       12.0
-  ----  ------  ------  ---------  ---------  --------- 
-  Convergence criterion met
- 
-  Ground state ag      -2419.324959689995 a.u.
- 
-  ----------------------------------------------------------------------------
-  Root   1 singlet b2u            0.072082170 a.u.                1.9615 eV 
-  ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y -0.94051   Z -0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ -0.00000
-     Transition Moments   YY  0.00000  YZ -0.00000  ZZ -0.00000
-     Dipole Oscillator Strength                         0.04251
- 
-     Occ.  174  b2g ---  Virt.  200  au  -0.06246 X
-     Occ.  175  b3g ---  Virt.  204  b1u  0.05772 X
-     Occ.  176  b1u ---  Virt.  201  b3g -0.07023 X
-     Occ.  177  au  ---  Virt.  205  b2g  0.06297 X
-     Occ.  189  b3g ---  Virt.  198  b1u  0.08161 X
-     Occ.  190  b1u ---  Virt.  197  b3g -0.42844 X
-     Occ.  190  b1u ---  Virt.  197  b3g -0.12541 Y
-     Occ.  191  b2g ---  Virt.  196  au  -0.44918 X
-     Occ.  191  b2g ---  Virt.  196  au  -0.12536 Y
-     Occ.  191  b2g ---  Virt.  202  au  -0.05062 X
-     Occ.  192  au  ---  Virt.  195  b2g -0.52186 X
-     Occ.  192  au  ---  Virt.  195  b2g -0.10356 Y
-     Occ.  193  b3g ---  Virt.  194  b1u -0.54500 X
-     Occ.  193  b3g ---  Virt.  194  b1u -0.08073 Y
-     Occ.  193  b3g ---  Virt.  198  b1u  0.23641 X
-     Occ.  193  b3g ---  Virt.  198  b1u  0.06547 Y
-  ----------------------------------------------------------------------------
-  Root   2 singlet b1g            0.072548883 a.u.                1.9742 eV 
-  ----------------------------------------------------------------------------
-     Transition Moments    X -0.00000   Y -0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY-12.19192  XZ -0.00000
-     Transition Moments   YY -0.00000  YZ  0.00000  ZZ -0.00000
-     Dipole Oscillator Strength                         0.00000
- 
-     Occ.  174  b2g ---  Virt.  201  b3g  0.07243 X
-     Occ.  175  b3g ---  Virt.  205  b2g -0.05814 X
-     Occ.  176  b1u ---  Virt.  200  au   0.05825 X
-     Occ.  177  au  ---  Virt.  204  b1u -0.06321 X
-     Occ.  189  b3g ---  Virt.  195  b2g  0.08100 X
-     Occ.  190  b1u ---  Virt.  196  au   0.45281 X
-     Occ.  190  b1u ---  Virt.  196  au   0.12515 Y
-     Occ.  190  b1u ---  Virt.  200  au   0.05231 X
-     Occ.  190  b1u ---  Virt.  202  au   0.05238 X
-     Occ.  191  b2g ---  Virt.  197  b3g  0.43405 X
-     Occ.  191  b2g ---  Virt.  197  b3g  0.12552 Y
-     Occ.  192  au  ---  Virt.  194  b1u  0.49976 X
-     Occ.  192  au  ---  Virt.  194  b1u  0.08249 Y
-     Occ.  192  au  ---  Virt.  198  b1u -0.25441 X
-     Occ.  192  au  ---  Virt.  198  b1u -0.06671 Y
-     Occ.  193  b3g ---  Virt.  195  b2g  0.54966 X
-     Occ.  193  b3g ---  Virt.  195  b2g  0.10328 Y
-  ----------------------------------------------------------------------------
-  Root   3 singlet b3u            0.084278385 a.u.                2.2933 eV 
-  ----------------------------------------------------------------------------
-     Transition Moments    X  0.59439   Y -0.00000   Z -0.00000
-     Transition Moments   XX -0.00000  XY -0.00000  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ -0.00000
-     Dipole Oscillator Strength                         0.01985
- 
-     Occ.  177  au  ---  Virt.  201  b3g  0.06583 X
-     Occ.  189  b3g ---  Virt.  196  au   0.05765 X
-     Occ.  189  b3g ---  Virt.  200  au   0.06374 X
-     Occ.  190  b1u ---  Virt.  195  b2g -0.48753 X
-     Occ.  190  b1u ---  Virt.  195  b2g -0.07422 Y
-     Occ.  191  b2g ---  Virt.  194  b1u -0.47055 X
-     Occ.  191  b2g ---  Virt.  194  b1u -0.05880 Y
-     Occ.  191  b2g ---  Virt.  198  b1u  0.23090 X
-     Occ.  192  au  ---  Virt.  197  b3g  0.45876 X
-     Occ.  192  au  ---  Virt.  197  b3g  0.09297 Y
-     Occ.  193  b3g ---  Virt.  196  au   0.52301 X
-     Occ.  193  b3g ---  Virt.  196  au   0.09225 Y
-  ----------------------------------------------------------------------------
-  Root   4 singlet ag             0.084944658 a.u.                2.3115 eV 
-  ----------------------------------------------------------------------------
-     Transition Moments    X -0.00000   Y -0.00000   Z  0.00000
-     Transition Moments   XX -1.70846  XY -0.00000  XZ  0.00000
-     Transition Moments   YY  1.22878  YZ -0.00000  ZZ -0.00754
-     Dipole Oscillator Strength                         0.00000
- 
-     Occ.  174  b2g ---  Virt.  205  b2g  0.05070 X
-     Occ.  175  b3g ---  Virt.  201  b3g  0.06086 X
-     Occ.  177  au  ---  Virt.  200  au   0.06110 X
-     Occ.  189  b3g ---  Virt.  197  b3g  0.08563 X
-     Occ.  190  b1u ---  Virt.  194  b1u -0.48368 X
-     Occ.  190  b1u ---  Virt.  194  b1u -0.05599 Y
-     Occ.  190  b1u ---  Virt.  198  b1u  0.23672 X
-     Occ.  191  b2g ---  Virt.  195  b2g -0.50607 X
-     Occ.  191  b2g ---  Virt.  195  b2g -0.07259 Y
-     Occ.  192  au  ---  Virt.  196  au   0.48162 X
-     Occ.  192  au  ---  Virt.  196  au   0.09322 Y
-     Occ.  193  b3g ---  Virt.  197  b3g  0.46290 X
-     Occ.  193  b3g ---  Virt.  197  b3g  0.09000 Y
-  ----------------------------------------------------------------------------
-  Root   5 singlet b2u            0.113534641 a.u.                3.0894 eV 
-  ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  1.35400   Z  0.00000
-     Transition Moments   XX  0.00000  XY -0.00000  XZ -0.00000
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.13876
- 
-     Occ.  177  au  ---  Virt.  199  b2g -0.07517 X
-     Occ.  188  b2g ---  Virt.  196  au   0.09731 X
-     Occ.  188  b2g ---  Virt.  200  au  -0.08346 X
-     Occ.  189  b3g ---  Virt.  194  b1u -0.27383 X
-     Occ.  189  b3g ---  Virt.  198  b1u -0.18135 X
-     Occ.  190  b1u ---  Virt.  197  b3g -0.24232 X
-     Occ.  191  b2g ---  Virt.  196  au  -0.25124 X
-     Occ.  192  au  ---  Virt.  195  b2g -0.05309 Y
-     Occ.  192  au  ---  Virt.  199  b2g  0.22167 X
-     Occ.  193  b3g ---  Virt.  194  b1u  0.63540 X
-     Occ.  193  b3g ---  Virt.  194  b1u -0.05153 Y
-     Occ.  193  b3g ---  Virt.  198  b1u  0.52867 X
- 
-              Target root =      1
-          Target symmetry = none
-      Ground state energy =  -2419.324959689995
-        Excitation energy =      0.072082169722
-     Excited state energy =  -2419.252877520273
- 
- fn_civecs: 
- ./perm/p2ta-vem.civecs_singlet                                                 
-                                                                                
-                                                                                
-                   
-
-  CI vectors are stored in ./perm/p2ta-vem.civecs_singlet  
- 
- 
-                           NWChem TDDFT Gradient Module
-                           ----------------------------
- 
- 
- ./perm/p2ta-vem.civecs_singlet                                                 
-                                                                                
-                                                                                
-                   
- 
- solvent parameters
- solvname_short: dmso    
- solvname_long:  dimethylsulfoxide                  
- dielec:       46.8260
- dielecinf:     2.0079
- nonaqueous SMD model solvent descriptors
- dielec:       46.8260
- sola:          0.0000
- solb:          0.8800
- solc:          0.0000
- solg:         61.7800
- solh:          0.0000
- soln:          1.4170
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1  -24.14363160   -2.55902249    0.00000000     1.200
-     2  -24.14363160    2.55902249    0.00000000     1.200
-     3  -22.53939260   -1.27403438    0.00000000     1.850
-     4  -22.53939260    1.27403438    0.00000000     1.850
-     5  -20.62731559   -5.98910113    0.00000000     1.200
-     6  -20.62731559    5.98910113    0.00000000     1.200
-     7  -19.89984972   -2.03995295    0.00000000     1.850
-     8  -19.89984972    2.03995295    0.00000000     1.850
-     9  -19.13913992   -4.56288207    0.00000000     1.850
-    10  -19.13913992    4.56288207    0.00000000     1.850
-    11  -18.33900250    0.00000000    0.00000000     1.890
-    12  -17.11214248   -9.64951356    0.00000000     1.200
-    13  -17.11214248    9.64951356    0.00000000     1.200
-    14  -16.67674415   -5.45777918    0.00000000     1.850
-    15  -16.67674415    5.45777918    0.00000000     1.850
-    16  -15.84899885   -8.02982550    0.00000000     1.850
-    17  -15.84899885    8.02982550    0.00000000     1.850
-    18  -14.56318155   -2.05661185    0.00000000     1.200
-    19  -14.56318155    2.05661185    0.00000000     1.200
-    20  -14.54605729   -3.98659059    0.00000000     1.890
-    21  -14.54605729    3.98659059    0.00000000     1.890
-    22  -13.26886156   -8.03518743    0.00000000     1.850
-    23  -13.26886156    8.03518743    0.00000000     1.850
-    24  -12.43102269   -5.46592885    0.00000000     1.850
-    25  -12.43102269    5.46592885    0.00000000     1.850
-    26  -12.00931985   -9.65721935    0.00000000     1.200
-    27  -12.00931985    9.65721935    0.00000000     1.200
-    28  -10.69282476    0.00000000    0.00000000     1.890
-    29   -9.95223349   -4.59147379    0.00000000     1.850
-    30   -9.95223349    4.59147379    0.00000000     1.850
-    31   -9.19250194   -2.08868209    0.00000000     1.850
-    32   -9.19250194    2.08868209    0.00000000     1.850
-    33   -8.44402683   -5.99606269    0.00000000     1.200
-    34   -8.44402683    5.99606269    0.00000000     1.200
-    35   -6.52233904   -1.35448310    0.00000000     1.850
-    36   -6.52233904    1.35448310    0.00000000     1.850
-    37   -4.50040525   -2.73535752    0.00000000     1.890
-    38   -4.50040525    2.73535752    0.00000000     1.890
-    39   -2.28808117   -1.35847964    0.00000000     1.850
-    40   -2.28808117    1.35847964    0.00000000     1.850
-    41    0.00000000   -4.70937134    0.00000000     1.200
-    42    0.00000000   -2.65092222    0.00000000     1.850
-    43    0.00000000    2.65092222    0.00000000     1.850
-    44    0.00000000    4.70937134    0.00000000     1.200
-    45    2.28808117   -1.35847964    0.00000000     1.850
-    46    2.28808117    1.35847964    0.00000000     1.850
-    47    4.50040525   -2.73535752    0.00000000     1.890
-    48    4.50040525    2.73535752    0.00000000     1.890
-    49    6.52233904   -1.35448310    0.00000000     1.850
-    50    6.52233904    1.35448310    0.00000000     1.850
-    51    8.44402683   -5.99606269    0.00000000     1.200
-    52    8.44402683    5.99606269    0.00000000     1.200
-    53    9.19250194   -2.08868209    0.00000000     1.850
-    54    9.19250194    2.08868209    0.00000000     1.850
-    55    9.95223349   -4.59147379    0.00000000     1.850
-    56    9.95223349    4.59147379    0.00000000     1.850
-    57   10.69282476    0.00000000    0.00000000     1.890
-    58   12.00931985   -9.65721935    0.00000000     1.200
-    59   12.00931985    9.65721935    0.00000000     1.200
-    60   12.43102269   -5.46592885    0.00000000     1.850
-    61   12.43102269    5.46592885    0.00000000     1.850
-    62   13.26886156   -8.03518743    0.00000000     1.850
-    63   13.26886156    8.03518743    0.00000000     1.850
-    64   14.54605729   -3.98659059    0.00000000     1.890
-    65   14.54605729    3.98659059    0.00000000     1.890
-    66   14.56318155   -2.05661185    0.00000000     1.200
-    67   14.56318155    2.05661185    0.00000000     1.200
-    68   15.84899885   -8.02982550    0.00000000     1.850
-    69   15.84899885    8.02982550    0.00000000     1.850
-    70   16.67674415   -5.45777918    0.00000000     1.850
-    71   16.67674415    5.45777918    0.00000000     1.850
-    72   17.11214248   -9.64951356    0.00000000     1.200
-    73   17.11214248    9.64951356    0.00000000     1.200
-    74   18.33900250    0.00000000    0.00000000     1.890
-    75   19.13913992   -4.56288207    0.00000000     1.850
-    76   19.13913992    4.56288207    0.00000000     1.850
-    77   19.89984972   -2.03995295    0.00000000     1.850
-    78   19.89984972    2.03995295    0.00000000     1.850
-    79   20.62731559   -5.98910113    0.00000000     1.200
-    80   20.62731559    5.98910113    0.00000000     1.200
-    81   22.53939260   -1.27403438    0.00000000     1.850
-    82   22.53939260    1.27403438    0.00000000     1.850
-    83   24.14363160   -2.55902249    0.00000000     1.200
-    84   24.14363160    2.55902249    0.00000000     1.200
- number of segments per atom =        128
- number of   points per atom =        128
- atom (   nspa,  nppa )
- ----------------------
-    1 (     54,     0 )       0
-    2 (     54,     0 )       0
-    3 (     52,     0 )       0
-    4 (     52,     0 )       0
-    5 (     56,     0 )       0
-    6 (     56,     0 )       0
-    7 (     24,     0 )       0
-    8 (     24,     0 )       0
-    9 (     46,     0 )       0
-   10 (     46,     0 )       0
-   11 (     40,     0 )       0
-   12 (     54,     0 )       0
-   13 (     54,     0 )       0
-   14 (     30,     0 )       0
-   15 (     30,     0 )       0
-   16 (     50,     0 )       0
-   17 (     50,     0 )       0
-   18 (     14,     0 )       0
-   19 (     14,     0 )       0
-   20 (     40,     0 )       0
-   21 (     40,     0 )       0
-   22 (     50,     0 )       0
-   23 (     50,     0 )       0
-   24 (     30,     0 )       0
-   25 (     30,     0 )       0
-   26 (     54,     0 )       0
-   27 (     54,     0 )       0
-   28 (     40,     0 )       0
-   29 (     42,     0 )       0
-   30 (     42,     0 )       0
-   31 (     26,     0 )       0
-   32 (     26,     0 )       0
-   33 (     52,     0 )       0
-   34 (     52,     0 )       0
-   35 (     26,     0 )       0
-   36 (     26,     0 )       0
-   37 (     58,     0 )       0
-   38 (     58,     0 )       0
-   39 (     26,     0 )       0
-   40 (     26,     0 )       0
-   41 (     48,     0 )       0
-   42 (     36,     0 )       0
-   43 (     36,     0 )       0
-   44 (     48,     0 )       0
-   45 (     26,     0 )       0
-   46 (     26,     0 )       0
-   47 (     58,     0 )       0
-   48 (     58,     0 )       0
-   49 (     26,     0 )       0
-   50 (     26,     0 )       0
-   51 (     52,     0 )       0
-   52 (     52,     0 )       0
-   53 (     26,     0 )       0
-   54 (     26,     0 )       0
-   55 (     42,     0 )       0
-   56 (     42,     0 )       0
-   57 (     40,     0 )       0
-   58 (     54,     0 )       0
-   59 (     54,     0 )       0
-   60 (     30,     0 )       0
-   61 (     30,     0 )       0
-   62 (     50,     0 )       0
-   63 (     50,     0 )       0
-   64 (     40,     0 )       0
-   65 (     40,     0 )       0
-   66 (     14,     0 )       0
-   67 (     14,     0 )       0
-   68 (     50,     0 )       0
-   69 (     50,     0 )       0
-   70 (     30,     0 )       0
-   71 (     30,     0 )       0
-   72 (     54,     0 )       0
-   73 (     54,     0 )       0
-   74 (     40,     0 )       0
-   75 (     46,     0 )       0
-   76 (     46,     0 )       0
-   77 (     24,     0 )       0
-   78 (     24,     0 )       0
-   79 (     56,     0 )       0
-   80 (     56,     0 )       0
-   81 (     52,     0 )       0
-   82 (     52,     0 )       0
-   83 (     54,     0 )       0
-   84 (     54,     0 )       0
- number of -cosmo- surface points =     3464
- molecular surface =    715.772 angstrom**2
- molecular volume  =    412.758 angstrom**3
- G(SMD-CDS) energy (kcal/mol)  =    -0.683
- SMD-CDS SASA (angstrom**2)    =   768.830
-
-  int_init: cando_txs set to always be  F
- Calculated gradients of:
- Number of Singlet roots   1
- Singlet roots    1 
- 
- Start at time  cpu:     1843.1s  wall:     2201.2s
- 
-TDDFT Energy Check(  1) =       0.07208216976801
-
-
-Iterative solution of linear equations
-  No. of variables   129503
-  No. of equations        1
-  Maximum subspace       40
-        Iterations      250
-       Convergence  1.0D-05
-        Start time   2290.0
-
-
-   iter   nsub   residual    time
-   ----  ------  --------  ---------
-     1      1    4.14D-03    2307.6
-     2      2    1.89D-03    2325.7
-     3      3    1.49D-03    2344.5
-     4      4    1.17D-03    2363.7
-     5      5    5.06D-04    2383.0
-     6      6    3.11D-04    2402.6
-     7      7    1.24D-04    2422.6
-     8      8    3.38D-05    2442.8
-     9      9    1.57D-05    2463.1
-    10     10    5.59D-06    2483.8
-  int_init: cando_txs set to always be  F
-  intd_init: cando_txs set to always be  F
-     Dipole Moment    X  0.00000   Y -0.00000   Z  0.00000
- 
-     No. of electrons (tr(P*S)):     0.3860000E+03
- 
-
-                          COSMO-VEM solvation results
-                          ---------------------------
- Reference for the VEM model:
- Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.;
- Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143
-
- excitation spectrum data:  GS = initial state, ES = final state
- iteration #2
- (1)          GS equilibrium total free energy =     -2419.3240621124
- (2)               GS polarization free energy =        -0.0469479928 (   -1.2775 eV)
- (3)                 GSRF ES total free energy =     -2419.2518703355
- (4)          GSRF ES polarization free energy =        -0.0462179639 (   -1.2577 eV)
- (5)          GSRF excitation energy (3) - (1) =         0.0721917769 (    1.9644 eV)
- (6)                  VEM ES total free energy =     -2419.2519517735
- (7)           VEM ES polarization free energy =        -0.0462461331 (   -1.2584 eV)
- (8)        fast polarization component of (7) =        -0.0237342062 (   -0.6458 eV)
- (9)                 1/2 * delV * delQdyn term =        -0.0000281692 (   -0.0008 eV)
- (10) VEM vertical excitation energy (6) - (1) =         0.0721103389 (    1.9622 eV)
- 
- TDDFT Gradient time  cpu:      334.0s  wall:      441.5s
- 
-                                 NWChem DFT Module
-                                 -----------------
- 
- 
-
-
- Summary of "ao basis" -> "ao basis" (spherical)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- H                           6-31G*                  2        2   2s
- C                           6-31G*                  6       14   3s2p1d
- N                           6-31G*                  6       14   3s2p1d
-
-
-      Symmetry analysis of basis
-      --------------------------
- 
-        ag        165
-        au         55
-        b1g       151
-        b1u        61
-        b2g        59
-        b2u       157
-        b3g        57
-        b3u       159
- 
- 
- solvent parameters
- solvname_short: dmso    
- solvname_long:  dimethylsulfoxide                  
- dielec:       46.8260
- dielecinf:     2.0079
- nonaqueous SMD model solvent descriptors
- dielec:       46.8260
- sola:          0.0000
- solb:          0.8800
- solc:          0.0000
- solg:         61.7800
- solh:          0.0000
- soln:          1.4170
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- dielectric constant -eps-     =  46.83
- charge screening approach     =   2
- screen = (eps-1)/(eps    )    =   0.97864
- -lineq- algorithm             =   0
- -bem- low  level              =   3
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.000
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  1.000  1.200
-    2  1.000  1.200
-    3  6.000  1.850
-    4  6.000  1.850
-    5  1.000  1.200
-    6  1.000  1.200
-    7  6.000  1.850
-    8  6.000  1.850
-    9  6.000  1.850
-   10  6.000  1.850
-   11  7.000  1.890
-   12  1.000  1.200
-   13  1.000  1.200
-   14  6.000  1.850
-   15  6.000  1.850
-   16  6.000  1.850
-   17  6.000  1.850
-   18  1.000  1.200
-   19  1.000  1.200
-   20  7.000  1.890
-   21  7.000  1.890
-   22  6.000  1.850
-   23  6.000  1.850
-   24  6.000  1.850
-   25  6.000  1.850
-   26  1.000  1.200
-   27  1.000  1.200
-   28  7.000  1.890
-   29  6.000  1.850
-   30  6.000  1.850
-   31  6.000  1.850
-   32  6.000  1.850
-   33  1.000  1.200
-   34  1.000  1.200
-   35  6.000  1.850
-   36  6.000  1.850
-   37  7.000  1.890
-   38  7.000  1.890
-   39  6.000  1.850
-   40  6.000  1.850
-   41  1.000  1.200
-   42  6.000  1.850
-   43  6.000  1.850
-   44  1.000  1.200
-   45  6.000  1.850
-   46  6.000  1.850
-   47  7.000  1.890
-   48  7.000  1.890
-   49  6.000  1.850
-   50  6.000  1.850
-   51  1.000  1.200
-   52  1.000  1.200
-   53  6.000  1.850
-   54  6.000  1.850
-   55  6.000  1.850
-   56  6.000  1.850
-   57  7.000  1.890
-   58  1.000  1.200
-   59  1.000  1.200
-   60  6.000  1.850
-   61  6.000  1.850
-   62  6.000  1.850
-   63  6.000  1.850
-   64  7.000  1.890
-   65  7.000  1.890
-   66  1.000  1.200
-   67  1.000  1.200
-   68  6.000  1.850
-   69  6.000  1.850
-   70  6.000  1.850
-   71  6.000  1.850
-   72  1.000  1.200
-   73  1.000  1.200
-   74  7.000  1.890
-   75  6.000  1.850
-   76  6.000  1.850
-   77  6.000  1.850
-   78  6.000  1.850
-   79  1.000  1.200
-   80  1.000  1.200
-   81  6.000  1.850
-   82  6.000  1.850
-   83  1.000  1.200
-   84  1.000  1.200
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1  -24.14363160   -2.55902249    0.00000000     1.200
-     2  -24.14363160    2.55902249    0.00000000     1.200
-     3  -22.53939260   -1.27403438    0.00000000     1.850
-     4  -22.53939260    1.27403438    0.00000000     1.850
-     5  -20.62731559   -5.98910113    0.00000000     1.200
-     6  -20.62731559    5.98910113    0.00000000     1.200
-     7  -19.89984972   -2.03995295    0.00000000     1.850
-     8  -19.89984972    2.03995295    0.00000000     1.850
-     9  -19.13913992   -4.56288207    0.00000000     1.850
-    10  -19.13913992    4.56288207    0.00000000     1.850
-    11  -18.33900250    0.00000000    0.00000000     1.890
-    12  -17.11214248   -9.64951356    0.00000000     1.200
-    13  -17.11214248    9.64951356    0.00000000     1.200
-    14  -16.67674415   -5.45777918    0.00000000     1.850
-    15  -16.67674415    5.45777918    0.00000000     1.850
-    16  -15.84899885   -8.02982550    0.00000000     1.850
-    17  -15.84899885    8.02982550    0.00000000     1.850
-    18  -14.56318155   -2.05661185    0.00000000     1.200
-    19  -14.56318155    2.05661185    0.00000000     1.200
-    20  -14.54605729   -3.98659059    0.00000000     1.890
-    21  -14.54605729    3.98659059    0.00000000     1.890
-    22  -13.26886156   -8.03518743    0.00000000     1.850
-    23  -13.26886156    8.03518743    0.00000000     1.850
-    24  -12.43102269   -5.46592885    0.00000000     1.850
-    25  -12.43102269    5.46592885    0.00000000     1.850
-    26  -12.00931985   -9.65721935    0.00000000     1.200
-    27  -12.00931985    9.65721935    0.00000000     1.200
-    28  -10.69282476    0.00000000    0.00000000     1.890
-    29   -9.95223349   -4.59147379    0.00000000     1.850
-    30   -9.95223349    4.59147379    0.00000000     1.850
-    31   -9.19250194   -2.08868209    0.00000000     1.850
-    32   -9.19250194    2.08868209    0.00000000     1.850
-    33   -8.44402683   -5.99606269    0.00000000     1.200
-    34   -8.44402683    5.99606269    0.00000000     1.200
-    35   -6.52233904   -1.35448310    0.00000000     1.850
-    36   -6.52233904    1.35448310    0.00000000     1.850
-    37   -4.50040525   -2.73535752    0.00000000     1.890
-    38   -4.50040525    2.73535752    0.00000000     1.890
-    39   -2.28808117   -1.35847964    0.00000000     1.850
-    40   -2.28808117    1.35847964    0.00000000     1.850
-    41    0.00000000   -4.70937134    0.00000000     1.200
-    42    0.00000000   -2.65092222    0.00000000     1.850
-    43    0.00000000    2.65092222    0.00000000     1.850
-    44    0.00000000    4.70937134    0.00000000     1.200
-    45    2.28808117   -1.35847964    0.00000000     1.850
-    46    2.28808117    1.35847964    0.00000000     1.850
-    47    4.50040525   -2.73535752    0.00000000     1.890
-    48    4.50040525    2.73535752    0.00000000     1.890
-    49    6.52233904   -1.35448310    0.00000000     1.850
-    50    6.52233904    1.35448310    0.00000000     1.850
-    51    8.44402683   -5.99606269    0.00000000     1.200
-    52    8.44402683    5.99606269    0.00000000     1.200
-    53    9.19250194   -2.08868209    0.00000000     1.850
-    54    9.19250194    2.08868209    0.00000000     1.850
-    55    9.95223349   -4.59147379    0.00000000     1.850
-    56    9.95223349    4.59147379    0.00000000     1.850
-    57   10.69282476    0.00000000    0.00000000     1.890
-    58   12.00931985   -9.65721935    0.00000000     1.200
-    59   12.00931985    9.65721935    0.00000000     1.200
-    60   12.43102269   -5.46592885    0.00000000     1.850
-    61   12.43102269    5.46592885    0.00000000     1.850
-    62   13.26886156   -8.03518743    0.00000000     1.850
-    63   13.26886156    8.03518743    0.00000000     1.850
-    64   14.54605729   -3.98659059    0.00000000     1.890
-    65   14.54605729    3.98659059    0.00000000     1.890
-    66   14.56318155   -2.05661185    0.00000000     1.200
-    67   14.56318155    2.05661185    0.00000000     1.200
-    68   15.84899885   -8.02982550    0.00000000     1.850
-    69   15.84899885    8.02982550    0.00000000     1.850
-    70   16.67674415   -5.45777918    0.00000000     1.850
-    71   16.67674415    5.45777918    0.00000000     1.850
-    72   17.11214248   -9.64951356    0.00000000     1.200
-    73   17.11214248    9.64951356    0.00000000     1.200
-    74   18.33900250    0.00000000    0.00000000     1.890
-    75   19.13913992   -4.56288207    0.00000000     1.850
-    76   19.13913992    4.56288207    0.00000000     1.850
-    77   19.89984972   -2.03995295    0.00000000     1.850
-    78   19.89984972    2.03995295    0.00000000     1.850
-    79   20.62731559   -5.98910113    0.00000000     1.200
-    80   20.62731559    5.98910113    0.00000000     1.200
-    81   22.53939260   -1.27403438    0.00000000     1.850
-    82   22.53939260    1.27403438    0.00000000     1.850
-    83   24.14363160   -2.55902249    0.00000000     1.200
-    84   24.14363160    2.55902249    0.00000000     1.200
- number of segments per atom =        128
- number of   points per atom =        128
- atom (   nspa,  nppa )
- ----------------------
-    1 (     54,     0 )       0
-    2 (     54,     0 )       0
-    3 (     52,     0 )       0
-    4 (     52,     0 )       0
-    5 (     56,     0 )       0
-    6 (     56,     0 )       0
-    7 (     24,     0 )       0
-    8 (     24,     0 )       0
-    9 (     46,     0 )       0
-   10 (     46,     0 )       0
-   11 (     40,     0 )       0
-   12 (     54,     0 )       0
-   13 (     54,     0 )       0
-   14 (     30,     0 )       0
-   15 (     30,     0 )       0
-   16 (     50,     0 )       0
-   17 (     50,     0 )       0
-   18 (     14,     0 )       0
-   19 (     14,     0 )       0
-   20 (     40,     0 )       0
-   21 (     40,     0 )       0
-   22 (     50,     0 )       0
-   23 (     50,     0 )       0
-   24 (     30,     0 )       0
-   25 (     30,     0 )       0
-   26 (     54,     0 )       0
-   27 (     54,     0 )       0
-   28 (     40,     0 )       0
-   29 (     42,     0 )       0
-   30 (     42,     0 )       0
-   31 (     26,     0 )       0
-   32 (     26,     0 )       0
-   33 (     52,     0 )       0
-   34 (     52,     0 )       0
-   35 (     26,     0 )       0
-   36 (     26,     0 )       0
-   37 (     58,     0 )       0
-   38 (     58,     0 )       0
-   39 (     26,     0 )       0
-   40 (     26,     0 )       0
-   41 (     48,     0 )       0
-   42 (     36,     0 )       0
-   43 (     36,     0 )       0
-   44 (     48,     0 )       0
-   45 (     26,     0 )       0
-   46 (     26,     0 )       0
-   47 (     58,     0 )       0
-   48 (     58,     0 )       0
-   49 (     26,     0 )       0
-   50 (     26,     0 )       0
-   51 (     52,     0 )       0
-   52 (     52,     0 )       0
-   53 (     26,     0 )       0
-   54 (     26,     0 )       0
-   55 (     42,     0 )       0
-   56 (     42,     0 )       0
-   57 (     40,     0 )       0
-   58 (     54,     0 )       0
-   59 (     54,     0 )       0
-   60 (     30,     0 )       0
-   61 (     30,     0 )       0
-   62 (     50,     0 )       0
-   63 (     50,     0 )       0
-   64 (     40,     0 )       0
-   65 (     40,     0 )       0
-   66 (     14,     0 )       0
-   67 (     14,     0 )       0
-   68 (     50,     0 )       0
-   69 (     50,     0 )       0
-   70 (     30,     0 )       0
-   71 (     30,     0 )       0
-   72 (     54,     0 )       0
-   73 (     54,     0 )       0
-   74 (     40,     0 )       0
-   75 (     46,     0 )       0
-   76 (     46,     0 )       0
-   77 (     24,     0 )       0
-   78 (     24,     0 )       0
-   79 (     56,     0 )       0
-   80 (     56,     0 )       0
-   81 (     52,     0 )       0
-   82 (     52,     0 )       0
-   83 (     54,     0 )       0
-   84 (     54,     0 )       0
- number of -cosmo- surface points =     3464
- molecular surface =    715.772 angstrom**2
- molecular volume  =    412.758 angstrom**3
- ...... end of -cosmo- initialization ......
-
-
- G(SMD-CDS) energy (kcal/mol)  =    -0.683
- SMD-CDS SASA (angstrom**2)    =   768.830
-
-  int_init: cando_txs set to always be  F
-  Caching 1-el integrals 
- 
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    84
-          No. of electrons :   386
-           Alpha electrons :   193
-            Beta electrons :   193
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: on 
-          Maximum number of iterations: 100
-          This is a Direct SCF calculation.
-          AO basis - number of functions:   864
-                     number of shells:   400
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
- 
-              XC Information
-              --------------
-                     Hartree-Fock (Exact) Exchange  1.000          
-                   CAM-Becke88 Exchange Functional  1.000          
-              Lee-Yang-Parr Correlation Functional  1.000          
- 
-           Range-Separation Parameters        
-           ---------------------------
-           Alpha           :  0.00
-           Beta            :  1.00
-           Gamma           :  0.33
-           Short-Range HF  :     F
- 
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          H                   0.35       45          14.0       434
-          C                   0.70       49          14.0       434
-          N                   0.65       49          14.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:  4012
-          Spatial weights used:  Erf1
- 
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        100 iters           100 iters 
-
- 
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-
- Loading old vectors from job with title :
-
-
-
- 
-      Symmetry analysis of molecular orbitals - initial
-      -------------------------------------------------
- 
-  Numbering of irreducible representations: 
- 
-     1 ag          2 au          3 b1g         4 b1u         5 b2g     
-     6 b2u         7 b3g         8 b3u     
- 
-  Orbital symmetries:
- 
      1 b1g         2 b2u         3 b3u         4 ag          5 b1g     
      6 b2u         7 b3u         8 ag          9 ag         10 b3u     
     11 ag         12 b3u        13 ag         14 b3u        15 b2u     
@@ -8577,41 +11761,43 @@ Iterative solution of linear equations
    191 b2g       192 au        193 b3g       194 b1u       195 b2g     
    196 au        197 b3g       198 b1u       199 b2g       200 au      
    201 b3g       202 au        203 b1u     
- 
-   Time after variat. SCF:   2178.2
-   Time prior to 1st pass:   2178.2
 
- Grid_pts file          = /scratch/p2ta-vem.gridpts.000
+   Time after variat. SCF:   7273.7
+   Time prior to 1st pass:   7273.7
+
+ Grid_pts file          = /big_scratch/p2ta-vem.gridpts.00
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      3        Max. recs in file   =    162262
+ Max. records in memory =     10        Max. recs in file   =  14475008
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.03            13033714
-          Stack Space remaining (MW):      157.27           157274388
+           Heap Space remaining (MW):       85.60            85597811
+          Stack Space remaining (MW):      142.64           142635324
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0          1  -2419.3249594885 -9.00D+03  3.41D-11            2260.0
- d= 0,ls=0.0          2  -2419.3249594885  0.00D+00  1.90D-11            2341.6
+ d= 0,ls=0.0          1  -2419.3242927966 -9.00D+03  4.89D-11            7297.2
+ d= 0,ls=0.0          2  -2419.3242927966 -2.18D-11  3.99D-11            7320.5
 
 
-         Total DFT energy =    -2419.324959488549
-      One electron energy =   -16395.991820024403
-           Coulomb energy =     7726.648972786622
-    Exchange-Corr. energy =     -336.435279959433
- Nuclear repulsion energy =     6581.279899957257
+         Total DFT energy =    -2419.324292796589
+      One electron energy =   -16395.937893877148
+           Coulomb energy =     7726.613979208105
+    Exchange-Corr. energy =     -336.434422671164
+ Nuclear repulsion energy =     6581.279899957251
 
- Numeric. integr. density =      386.000131743142
+             COSMO energy =        5.154144586367
+
+ Numeric. integr. density =      386.000131782860
+
+     Total iterative time =     46.8s
 
-     Total iterative time =    163.5s
 
 
- 
                   Occupations of the irreducible representations
                   ----------------------------------------------
- 
+
                      irrep           alpha         beta
                      --------     --------     --------
                      ag               45.0         45.0
@@ -8622,2152 +11808,8578 @@ Iterative solution of linear equations
                      b2u              38.0         38.0
                      b3g               7.0          7.0
                      b3u              43.0         43.0
- 
- 
+
+
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
- 
- Vector   58  Occ=2.000000D+00  E=-1.007756D+01  Symmetry=b2u
-              MO Center=  5.3D-15, -6.6D-17,  1.5D-50, r^2= 1.4D+02
+
+ Vector    1  Occ=2.000000D+00  E=-1.423205D+01  Symmetry=b1g
+              MO Center=  2.7D-15,  2.4D-16, -3.1D-48, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   171      0.497626  20 N  s               185     -0.497626  21 N  s         
+   667     -0.497626  64 N  s               681      0.497626  65 N  s         
+   176     -0.025880  20 N  s               190      0.025880  21 N  s         
+   672      0.025880  64 N  s               686     -0.025880  65 N  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.423205D+01  Symmetry=b2u
+              MO Center= -2.7D-15,  4.3D-16,  3.2D-33, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   171      0.497626  20 N  s               185     -0.497626  21 N  s         
+   667      0.497626  64 N  s               681     -0.497626  65 N  s         
+   176     -0.025877  20 N  s               190      0.025877  21 N  s         
+   672     -0.025877  64 N  s               686      0.025877  65 N  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.423203D+01  Symmetry=b3u
+              MO Center= -8.9D-16,  3.1D-16, -3.8D-49, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   171      0.497626  20 N  s               185      0.497626  21 N  s         
+   667     -0.497626  64 N  s               681     -0.497626  65 N  s         
+   176     -0.026056  20 N  s               190     -0.026056  21 N  s         
+   672      0.026056  64 N  s               686      0.026056  65 N  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.423203D+01  Symmetry=ag
+              MO Center= -1.3D-15,  1.6D-16, -4.2D-52, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   171      0.497626  20 N  s               185      0.497626  21 N  s         
+   667      0.497626  64 N  s               681      0.497626  65 N  s         
+   176     -0.026045  20 N  s               190     -0.026045  21 N  s         
+   672     -0.026045  64 N  s               686     -0.026045  65 N  s         
+
+ Vector    5  Occ=2.000000D+00  E=-1.421843D+01  Symmetry=b1g
+              MO Center=  3.4D-16,  7.4D-17, -8.7D-52, r^2= 7.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   361      0.497766  37 N  s               375     -0.497766  38 N  s         
+   477     -0.497766  47 N  s               491      0.497766  48 N  s         
+   366     -0.039243  37 N  s               380      0.039243  38 N  s         
+   482      0.039243  47 N  s               496     -0.039243  48 N  s         
+
+ Vector    6  Occ=2.000000D+00  E=-1.421842D+01  Symmetry=b2u
+              MO Center=  2.1D-16,  1.6D-16, -6.3D-34, r^2= 7.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   361      0.497749  37 N  s               375     -0.497749  38 N  s         
+   477      0.497749  47 N  s               491     -0.497749  48 N  s         
+   366     -0.038541  37 N  s               380      0.038541  38 N  s         
+   482     -0.038541  47 N  s               496      0.038541  48 N  s         
+
+ Vector    7  Occ=2.000000D+00  E=-1.421834D+01  Symmetry=b3u
+              MO Center= -2.7D-16, -4.2D-17,  7.5D-35, r^2= 7.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   361      0.497659  37 N  s               375      0.497659  38 N  s         
+   477     -0.497659  47 N  s               491     -0.497659  48 N  s         
+   366     -0.025613  37 N  s               380     -0.025613  38 N  s         
+   482      0.025613  47 N  s               496      0.025613  48 N  s         
+
+ Vector    8  Occ=2.000000D+00  E=-1.421833D+01  Symmetry=ag
+              MO Center= -5.6D-16, -1.4D-16,  4.6D-36, r^2= 7.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   361      0.497623  37 N  s               375      0.497623  38 N  s         
+   477      0.497623  47 N  s               491      0.497623  48 N  s         
+
+ Vector    9  Occ=2.000000D+00  E=-1.419514D+01  Symmetry=ag
+              MO Center= -3.6D-15,  1.0D-19, -1.7D-51, r^2= 3.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   259      0.703824  28 N  s               593      0.703824  57 N  s         
+   264     -0.039546  28 N  s               598     -0.039546  57 N  s         
+   260      0.027327  28 N  s               594      0.027327  57 N  s         
+
+ Vector   10  Occ=2.000000D+00  E=-1.419514D+01  Symmetry=b3u
+              MO Center= -4.0D-15, -2.8D-20, -6.2D-33, r^2= 3.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   259      0.703824  28 N  s               593     -0.703824  57 N  s         
+   264     -0.039535  28 N  s               598      0.039535  57 N  s         
+   260      0.027327  28 N  s               594     -0.027327  57 N  s         
+
+ Vector   11  Occ=2.000000D+00  E=-1.417068D+01  Symmetry=ag
+              MO Center= -1.8D-15,  1.3D-19, -4.1D-35, r^2= 9.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    93      0.703814  11 N  s               759      0.703814  74 N  s         
+    98     -0.038304  11 N  s               764     -0.038304  74 N  s         
+    94      0.027256  11 N  s               760      0.027256  74 N  s         
+
+ Vector   12  Occ=2.000000D+00  E=-1.417068D+01  Symmetry=b3u
+              MO Center=  6.2D-15, -1.0D-19, -1.4D-34, r^2= 9.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    93      0.703814  11 N  s               759     -0.703814  74 N  s         
+    98     -0.038305  11 N  s               764      0.038305  74 N  s         
+    94      0.027256  11 N  s               760     -0.027256  74 N  s         
+
+ Vector   13  Occ=2.000000D+00  E=-1.014144D+01  Symmetry=ag
+              MO Center=  0.0D+00,  5.6D-17,  1.5D-50, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   333      0.497347  35 C  s               347      0.497347  36 C  s         
+   505      0.497347  49 C  s               519      0.497347  50 C  s         
+
+ Vector   14  Occ=2.000000D+00  E=-1.014144D+01  Symmetry=b3u
+              MO Center=  5.6D-16, -8.3D-17,  3.6D-33, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   333      0.497336  35 C  s               347      0.497336  36 C  s         
+   505     -0.497336  49 C  s               519     -0.497336  50 C  s         
+
+ Vector   15  Occ=2.000000D+00  E=-1.014132D+01  Symmetry=b2u
+              MO Center= -8.9D-16,  2.2D-16,  1.2D-33, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   333      0.497445  35 C  s               347     -0.497445  36 C  s         
+   505      0.497445  49 C  s               519     -0.497445  50 C  s         
+   338     -0.028053  35 C  s               352      0.028053  36 C  s         
+   510     -0.028053  49 C  s               524      0.028053  50 C  s         
+
+ Vector   16  Occ=2.000000D+00  E=-1.014132D+01  Symmetry=b1g
+              MO Center= -2.4D-15, -1.7D-16, -5.1D-49, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   333      0.497460  35 C  s               347     -0.497460  36 C  s         
+   505     -0.497460  49 C  s               519      0.497460  50 C  s         
+   338     -0.028347  35 C  s               352      0.028347  36 C  s         
+   510      0.028347  49 C  s               524     -0.028347  50 C  s         
+
+ Vector   17  Occ=2.000000D+00  E=-1.014069D+01  Symmetry=b3u
+              MO Center=  2.0D-16,  4.8D-17,  2.0D-47, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   389      0.497316  39 C  s               403      0.497316  40 C  s         
+   449     -0.497316  45 C  s               463     -0.497316  46 C  s         
+
+ Vector   18  Occ=2.000000D+00  E=-1.014063D+01  Symmetry=ag
+              MO Center=  1.7D-12, -5.2D-09,  3.3D-16, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   389      0.497270  39 C  s               403      0.497270  40 C  s         
+   449      0.497270  45 C  s               463      0.497270  46 C  s         
+
+ Vector   19  Occ=2.000000D+00  E=-1.014056D+01  Symmetry=b2u
+              MO Center= -6.2D-16,  5.2D-09,  9.1D-26, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   389      0.497428  39 C  s               403     -0.497428  40 C  s         
+   449      0.497428  45 C  s               463     -0.497428  46 C  s         
+   394     -0.036979  39 C  s               408      0.036979  40 C  s         
+   454     -0.036979  45 C  s               468      0.036979  46 C  s         
+   424      0.029439  42 C  s               438     -0.029439  43 C  s         
+
+ Vector   20  Occ=2.000000D+00  E=-1.014055D+01  Symmetry=b1g
+              MO Center=  5.0D-16, -6.9D-17, -5.2D-26, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   389      0.497443  39 C  s               403     -0.497443  40 C  s         
+   449     -0.497443  45 C  s               463      0.497443  46 C  s         
+   396     -0.028029  39 C  py              410     -0.028029  40 C  py        
+   456      0.028029  45 C  py              470      0.028029  46 C  py        
+
+ Vector   21  Occ=2.000000D+00  E=-1.013897D+01  Symmetry=b2u
+              MO Center= -1.7D-15, -7.0D-14,  1.5D-27, r^2= 5.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   227      0.497299  24 C  s               241     -0.497299  25 C  s         
+   611      0.497299  60 C  s               625     -0.497299  61 C  s         
+
+ Vector   22  Occ=2.000000D+00  E=-1.013897D+01  Symmetry=b1g
+              MO Center= -1.7D-15, -5.6D-16, -9.7D-29, r^2= 5.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   227      0.497299  24 C  s               241     -0.497299  25 C  s         
+   611     -0.497299  60 C  s               625      0.497299  61 C  s         
+
+ Vector   23  Occ=2.000000D+00  E=-1.013896D+01  Symmetry=b3u
+              MO Center=  4.6D-13,  2.3D-16, -8.0D-28, r^2= 5.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   227      0.497299  24 C  s               241      0.497299  25 C  s         
+   611     -0.497299  60 C  s               625     -0.497299  61 C  s         
+
+ Vector   24  Occ=2.000000D+00  E=-1.013896D+01  Symmetry=ag
+              MO Center=  3.9D-15, -5.2D-16,  1.2D-36, r^2= 5.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   227      0.497300  24 C  s               241      0.497300  25 C  s         
+   611      0.497300  60 C  s               625      0.497300  61 C  s         
+
+ Vector   25  Occ=2.000000D+00  E=-1.013281D+01  Symmetry=b2u
+              MO Center=  8.8D-15, -1.2D-14, -1.1D-28, r^2= 8.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   111      0.497295  14 C  s               125     -0.497295  15 C  s         
+   727      0.497295  70 C  s               741     -0.497295  71 C  s         
+
+ Vector   26  Occ=2.000000D+00  E=-1.013281D+01  Symmetry=b1g
+              MO Center= -2.9D-16, -3.5D-16, -2.1D-29, r^2= 8.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   111      0.497295  14 C  s               125     -0.497295  15 C  s         
+   727     -0.497295  70 C  s               741      0.497295  71 C  s         
+
+ Vector   27  Occ=2.000000D+00  E=-1.013280D+01  Symmetry=b3u
+              MO Center=  1.1D-13,  8.7D-17,  6.2D-30, r^2= 8.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   111      0.497290  14 C  s               125      0.497290  15 C  s         
+   727     -0.497290  70 C  s               741     -0.497290  71 C  s         
+
+ Vector   28  Occ=2.000000D+00  E=-1.013280D+01  Symmetry=ag
+              MO Center=  7.1D-16, -1.5D-16,  6.8D-38, r^2= 8.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   111      0.497290  14 C  s               125      0.497290  15 C  s         
+   727      0.497290  70 C  s               741      0.497290  71 C  s         
+
+ Vector   29  Occ=2.000000D+00  E=-1.013122D+01  Symmetry=b3u
+              MO Center= -1.2D-12,  2.9D-18,  7.7D-28, r^2= 2.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   301      0.497277  31 C  s               315      0.497277  32 C  s         
+   537     -0.497277  53 C  s               551     -0.497277  54 C  s         
+
+ Vector   30  Occ=2.000000D+00  E=-1.013122D+01  Symmetry=ag
+              MO Center=  4.0D-15,  7.9D-17,  4.4D-30, r^2= 2.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   301      0.497280  31 C  s               315      0.497280  32 C  s         
+   537      0.497280  53 C  s               551      0.497280  54 C  s         
+
+ Vector   31  Occ=2.000000D+00  E=-1.013121D+01  Symmetry=b2u
+              MO Center= -2.2D-15,  1.4D-13,  2.7D-28, r^2= 2.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   301      0.497390  31 C  s               315     -0.497390  32 C  s         
+   537      0.497390  53 C  s               551     -0.497390  54 C  s         
+
+ Vector   32  Occ=2.000000D+00  E=-1.013121D+01  Symmetry=b1g
+              MO Center=  3.1D-15, -1.3D-18,  4.4D-29, r^2= 2.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   301      0.497389  31 C  s               315     -0.497389  32 C  s         
+   537     -0.497389  53 C  s               551      0.497389  54 C  s         
+
+ Vector   33  Occ=2.000000D+00  E=-1.011374D+01  Symmetry=ag
+              MO Center=  9.1D-15,  6.1D-17,  3.7D-39, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.497239   7 C  s                51      0.497239   8 C  s         
+   801      0.497239  77 C  s               815      0.497239  78 C  s         
+
+ Vector   34  Occ=2.000000D+00  E=-1.011374D+01  Symmetry=b3u
+              MO Center=  1.1D-14,  1.3D-16,  4.3D-30, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.497239   7 C  s                51      0.497239   8 C  s         
+   801     -0.497239  77 C  s               815     -0.497239  78 C  s         
+
+ Vector   35  Occ=2.000000D+00  E=-1.011374D+01  Symmetry=b2u
+              MO Center=  4.4D-15,  1.8D-16,  5.3D-30, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.497333   7 C  s                51     -0.497333   8 C  s         
+   801      0.497333  77 C  s               815     -0.497333  78 C  s         
+
+ Vector   36  Occ=2.000000D+00  E=-1.011374D+01  Symmetry=b1g
+              MO Center=  4.2D-15, -1.8D-17,  7.8D-31, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.497333   7 C  s                51     -0.497333   8 C  s         
+   801     -0.497333  77 C  s               815      0.497333  78 C  s         
+
+ Vector   37  Occ=2.000000D+00  E=-1.010084D+01  Symmetry=b2u
+              MO Center=  6.6D-16,  2.2D-16, -9.3D-31, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    65      0.497374   9 C  s                79     -0.497374  10 C  s         
+   773      0.497374  75 C  s               787     -0.497374  76 C  s         
+
+ Vector   38  Occ=2.000000D+00  E=-1.010084D+01  Symmetry=b1g
+              MO Center=  2.0D-15,  1.6D-17, -4.5D-31, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    65      0.497374   9 C  s                79     -0.497374  10 C  s         
+   773     -0.497374  75 C  s               787      0.497374  76 C  s         
+
+ Vector   39  Occ=2.000000D+00  E=-1.010084D+01  Symmetry=ag
+              MO Center= -6.6D-15, -2.1D-16,  9.5D-39, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    65      0.497359   9 C  s                79      0.497359  10 C  s         
+   773      0.497359  75 C  s               787      0.497359  76 C  s         
+
+ Vector   40  Occ=2.000000D+00  E=-1.010084D+01  Symmetry=b3u
+              MO Center=  5.1D-15, -3.6D-18,  1.9D-29, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    65      0.497359   9 C  s                79      0.497359  10 C  s         
+   773     -0.497359  75 C  s               787     -0.497359  76 C  s         
+
+ Vector   41  Occ=2.000000D+00  E=-1.009974D+01  Symmetry=b2u
+              MO Center= -1.0D-20,  3.3D-14, -1.8D-28, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   419      0.703401  42 C  s               433     -0.703401  43 C  s         
+   420      0.029055  42 C  s               434     -0.029055  43 C  s         
+   424     -0.028739  42 C  s               438      0.028739  43 C  s         
+
+ Vector   42  Occ=2.000000D+00  E=-1.009971D+01  Symmetry=ag
+              MO Center=  7.1D-20,  2.6D-17,  3.2D-33, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   419      0.703376  42 C  s               433      0.703376  43 C  s         
+   420      0.028572  42 C  s               434      0.028572  43 C  s         
+   424     -0.027292  42 C  s               438     -0.027292  43 C  s         
+
+ Vector   43  Occ=2.000000D+00  E=-1.009508D+01  Symmetry=b1g
+              MO Center= -4.0D-15, -6.7D-16, -2.0D-29, r^2= 3.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   273      0.497383  29 C  s               287     -0.497383  30 C  s         
+   565     -0.497383  55 C  s               579      0.497383  56 C  s         
+
+ Vector   44  Occ=2.000000D+00  E=-1.009508D+01  Symmetry=b2u
+              MO Center=  2.2D-15,  1.3D-15, -2.7D-28, r^2= 3.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   273      0.497384  29 C  s               287     -0.497384  30 C  s         
+   565      0.497384  55 C  s               579     -0.497384  56 C  s         
+
+ Vector   45  Occ=2.000000D+00  E=-1.009508D+01  Symmetry=b3u
+              MO Center=  0.0D+00,  1.0D-16,  2.7D-29, r^2= 3.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   273      0.497375  29 C  s               287      0.497375  30 C  s         
+   565     -0.497375  55 C  s               579     -0.497375  56 C  s         
+
+ Vector   46  Occ=2.000000D+00  E=-1.009508D+01  Symmetry=ag
+              MO Center= -3.1D-15,  9.7D-16, -1.4D-31, r^2= 3.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   273      0.497375  29 C  s               287      0.497375  30 C  s         
+   565      0.497375  55 C  s               579      0.497375  56 C  s         
+
+ Vector   47  Occ=2.000000D+00  E=-1.009414D+01  Symmetry=b1g
+              MO Center= -4.7D-15, -4.3D-16,  3.2D-31, r^2= 8.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   139      0.496153  16 C  s               153     -0.496153  17 C  s         
+   699     -0.496153  68 C  s               713      0.496153  69 C  s         
+   199      0.034840  22 C  s               213     -0.034840  23 C  s         
+   639     -0.034840  62 C  s               653      0.034840  63 C  s         
+
+ Vector   48  Occ=2.000000D+00  E=-1.009414D+01  Symmetry=b2u
+              MO Center=  1.4D-16,  1.6D-16,  7.4D-31, r^2= 8.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   139      0.496153  16 C  s               153     -0.496153  17 C  s         
+   699      0.496153  68 C  s               713     -0.496153  69 C  s         
+   199      0.034842  22 C  s               213     -0.034842  23 C  s         
+   639      0.034842  62 C  s               653     -0.034842  63 C  s         
+
+ Vector   49  Occ=2.000000D+00  E=-1.009414D+01  Symmetry=b3u
+              MO Center=  2.7D-15, -8.1D-16, -2.1D-30, r^2= 8.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   139      0.496159  16 C  s               153      0.496159  17 C  s         
+   699     -0.496159  68 C  s               713     -0.496159  69 C  s         
+   199      0.034740  22 C  s               213      0.034740  23 C  s         
+   639     -0.034740  62 C  s               653     -0.034740  63 C  s         
+
+ Vector   50  Occ=2.000000D+00  E=-1.009414D+01  Symmetry=ag
+              MO Center= -1.1D-15,  9.1D-16,  1.2D-38, r^2= 8.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   139      0.496159  16 C  s               153      0.496159  17 C  s         
+   699      0.496159  68 C  s               713      0.496159  69 C  s         
+   199      0.034740  22 C  s               213      0.034740  23 C  s         
+   639      0.034740  62 C  s               653      0.034740  63 C  s         
+
+ Vector   51  Occ=2.000000D+00  E=-1.009129D+01  Symmetry=b2u
+              MO Center= -3.5D-15,  1.3D-16, -3.7D-31, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   199      0.496158  22 C  s               213     -0.496158  23 C  s         
+   639      0.496158  62 C  s               653     -0.496158  63 C  s         
+   139     -0.034930  16 C  s               153      0.034930  17 C  s         
+   699     -0.034930  68 C  s               713      0.034930  69 C  s         
+
+ Vector   52  Occ=2.000000D+00  E=-1.009129D+01  Symmetry=b1g
+              MO Center=  2.5D-15,  1.9D-16, -2.3D-30, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   199      0.496158  22 C  s               213     -0.496158  23 C  s         
+   639     -0.496158  62 C  s               653      0.496158  63 C  s         
+   139     -0.034928  16 C  s               153      0.034928  17 C  s         
+   699      0.034928  68 C  s               713     -0.034928  69 C  s         
+
+ Vector   53  Occ=2.000000D+00  E=-1.009128D+01  Symmetry=b3u
+              MO Center= -1.6D-15, -9.1D-16,  3.0D-30, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   199      0.496164  22 C  s               213      0.496164  23 C  s         
+   639     -0.496164  62 C  s               653     -0.496164  63 C  s         
+   139     -0.034829  16 C  s               153     -0.034829  17 C  s         
+   699      0.034829  68 C  s               713      0.034829  69 C  s         
+
+ Vector   54  Occ=2.000000D+00  E=-1.009128D+01  Symmetry=ag
+              MO Center=  3.2D-15,  9.9D-16, -6.1D-34, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   199      0.496164  22 C  s               213      0.496164  23 C  s         
+   639      0.496164  62 C  s               653      0.496164  63 C  s         
+   139     -0.034829  16 C  s               153     -0.034829  17 C  s         
+   699     -0.034829  68 C  s               713     -0.034829  69 C  s         
+
+ Vector   55  Occ=2.000000D+00  E=-1.007808D+01  Symmetry=ag
+              MO Center=  1.6D-15,  6.5D-17, -3.7D-34, r^2= 1.4D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.497327   3 C  s                19      0.497327   4 C  s         
+   833      0.497327  81 C  s               847      0.497327  82 C  s         
+
+ Vector   56  Occ=2.000000D+00  E=-1.007808D+01  Symmetry=b3u
+              MO Center=  4.1D-15,  4.2D-20,  7.3D-32, r^2= 1.4D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.497327   3 C  s                19      0.497327   4 C  s         
+   833     -0.497327  81 C  s               847     -0.497327  82 C  s         
+
+ Vector   57  Occ=2.000000D+00  E=-1.007761D+01  Symmetry=b1g
+              MO Center=  6.0D-16, -2.8D-17, -4.4D-31, r^2= 1.4D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.497440   3 C  s                19     -0.497440   4 C  s         
+   833     -0.497440  81 C  s               847      0.497440  82 C  s         
+    10     -0.026716   3 C  s                24      0.026716   4 C  s         
+   838      0.026716  81 C  s               852     -0.026716  82 C  s         
+
+ Vector   58  Occ=2.000000D+00  E=-1.007761D+01  Symmetry=b2u
+              MO Center= -3.5D-15, -2.8D-16,  2.6D-31, r^2= 1.4D+02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.497440   3 C  s                19     -0.497440   4 C  s         
    833      0.497440  81 C  s               847     -0.497440  82 C  s         
- 
- Vector   59  Occ=2.000000D+00  E=-1.110467D+00  Symmetry=ag
-              MO Center= -8.6D-16, -4.2D-17, -4.5D-29, r^2= 1.3D+01
+    10     -0.026716   3 C  s                24      0.026716   4 C  s         
+   838     -0.026716  81 C  s               852      0.026716  82 C  s         
+
+ Vector   59  Occ=2.000000D+00  E=-1.110488D+00  Symmetry=ag
+              MO Center=  4.4D-16,  4.2D-17, -4.5D-29, r^2= 1.3D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   366      0.134276  37 N  s               380      0.134276  38 N  s         
-   482      0.134276  47 N  s               496      0.134276  48 N  s         
+   366      0.134249  37 N  s               380      0.134249  38 N  s         
+   482      0.134249  47 N  s               496      0.134249  48 N  s         
    362      0.128707  37 N  s               376      0.128707  38 N  s         
    478      0.128707  47 N  s               492      0.128707  48 N  s         
- 
- Vector   60  Occ=2.000000D+00  E=-1.106815D+00  Symmetry=b3u
-              MO Center=  1.1D-16, -1.7D-17,  2.3D-45, r^2= 1.8D+01
+   334      0.113211  35 C  s               348      0.113211  36 C  s         
+
+ Vector   60  Occ=2.000000D+00  E=-1.106839D+00  Symmetry=b3u
+              MO Center=  1.8D-14, -6.9D-18,  3.8D-27, r^2= 1.8D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   366      0.137589  37 N  s               380      0.137589  38 N  s         
-   482     -0.137589  47 N  s               496     -0.137589  48 N  s         
- 
- Vector   61  Occ=2.000000D+00  E=-1.097971D+00  Symmetry=ag
-              MO Center= -3.1D-15,  8.7D-19, -6.0D-47, r^2= 6.4D+01
+   366      0.137599  37 N  s               380      0.137599  38 N  s         
+   482     -0.137599  47 N  s               496     -0.137599  48 N  s         
+   362      0.122383  37 N  s               376      0.122383  38 N  s         
+   478     -0.122383  47 N  s               492     -0.122383  48 N  s         
+   334      0.114632  35 C  s               348      0.114632  36 C  s         
+
+ Vector   61  Occ=2.000000D+00  E=-1.097965D+00  Symmetry=ag
+              MO Center= -3.4D-16, -8.2D-17, -5.0D-29, r^2= 6.4D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   176      0.180511  20 N  s               190      0.180511  21 N  s         
-   672      0.180511  64 N  s               686      0.180511  65 N  s         
-   172      0.155725  20 N  s               186      0.155725  21 N  s         
-   668      0.155725  64 N  s               682      0.155725  65 N  s         
- 
- Vector   62  Occ=2.000000D+00  E=-1.097459D+00  Symmetry=b3u
-              MO Center=  8.9D-16,  1.2D-16, -3.9D-46, r^2= 6.1D+01
+   176      0.180553  20 N  s               190      0.180553  21 N  s         
+   672      0.180553  64 N  s               686      0.180553  65 N  s         
+   172      0.155727  20 N  s               186      0.155727  21 N  s         
+   668      0.155727  64 N  s               682      0.155727  65 N  s         
+   228      0.082790  24 C  s               242      0.082790  25 C  s         
+
+ Vector   62  Occ=2.000000D+00  E=-1.097455D+00  Symmetry=b3u
+              MO Center=  1.6D-15, -3.8D-17,  3.8D-28, r^2= 6.1D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   176      0.175593  20 N  s               190      0.175593  21 N  s         
-   672     -0.175593  64 N  s               686     -0.175593  65 N  s         
-   172      0.151256  20 N  s               186      0.151256  21 N  s         
-   668     -0.151256  64 N  s               682     -0.151256  65 N  s         
- 
- Vector   63  Occ=2.000000D+00  E=-1.096701D+00  Symmetry=b2u
-              MO Center= -2.7D-15,  5.7D-17,  1.8D-45, r^2= 6.7D+01
+   176      0.175680  20 N  s               190      0.175680  21 N  s         
+   672     -0.175680  64 N  s               686     -0.175680  65 N  s         
+   172      0.151297  20 N  s               186      0.151297  21 N  s         
+   668     -0.151297  64 N  s               682     -0.151297  65 N  s         
+   112      0.080374  14 C  s               126      0.080374  15 C  s         
+
+ Vector   63  Occ=2.000000D+00  E=-1.096693D+00  Symmetry=b2u
+              MO Center= -1.3D-15, -6.5D-17,  8.3D-25, r^2= 6.7D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   176      0.188933  20 N  s               190     -0.188933  21 N  s         
-   672      0.188933  64 N  s               686     -0.188933  65 N  s         
-   172      0.161719  20 N  s               186     -0.161719  21 N  s         
-   668      0.161719  64 N  s               682     -0.161719  65 N  s         
- 
- Vector   64  Occ=2.000000D+00  E=-1.096701D+00  Symmetry=b1g
-              MO Center=  1.3D-15, -9.1D-17, -6.9D-49, r^2= 6.7D+01
+   176      0.188962  20 N  s               190     -0.188962  21 N  s         
+   672      0.188962  64 N  s               686     -0.188962  65 N  s         
+   172      0.161708  20 N  s               186     -0.161708  21 N  s         
+   668      0.161708  64 N  s               682     -0.161708  65 N  s         
+   228      0.087236  24 C  s               242     -0.087236  25 C  s         
+
+ Vector   64  Occ=2.000000D+00  E=-1.096693D+00  Symmetry=b1g
+              MO Center=  2.4D-15,  5.7D-17, -3.0D-30, r^2= 6.7D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   176      0.188949  20 N  s               190     -0.188949  21 N  s         
-   672     -0.188949  64 N  s               686      0.188949  65 N  s         
-   172      0.161718  20 N  s               186     -0.161718  21 N  s         
-   668     -0.161718  64 N  s               682      0.161718  65 N  s         
- 
- Vector   65  Occ=2.000000D+00  E=-1.058666D+00  Symmetry=ag
-              MO Center= -1.4D-15,  1.0D-17, -1.1D-28, r^2= 2.6D+01
+   176      0.188978  20 N  s               190     -0.188978  21 N  s         
+   672     -0.188978  64 N  s               686      0.188978  65 N  s         
+   172      0.161707  20 N  s               186     -0.161707  21 N  s         
+   668     -0.161707  64 N  s               682      0.161707  65 N  s         
+   228      0.087237  24 C  s               242     -0.087237  25 C  s         
+
+ Vector   65  Occ=2.000000D+00  E=-1.058696D+00  Symmetry=ag
+              MO Center= -1.8D-15, -2.1D-17, -9.1D-29, r^2= 2.6D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   264      0.201652  28 N  s               598      0.201652  57 N  s         
-   260      0.185440  28 N  s               594      0.185440  57 N  s         
- 
- Vector   66  Occ=2.000000D+00  E=-1.054665D+00  Symmetry=b3u
-              MO Center= -1.7D-15,  1.2D-17,  4.7D-44, r^2= 3.4D+01
+   264      0.201754  28 N  s               598      0.201754  57 N  s         
+   260      0.185515  28 N  s               594      0.185515  57 N  s         
+   302      0.114000  31 C  s               316      0.114000  32 C  s         
+   538      0.114000  53 C  s               552      0.114000  54 C  s         
+   259     -0.093722  28 N  s               593     -0.093722  57 N  s         
+
+ Vector   66  Occ=2.000000D+00  E=-1.054695D+00  Symmetry=b3u
+              MO Center= -7.8D-15,  4.0D-17, -2.2D-23, r^2= 3.4D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   264      0.189638  28 N  s               598     -0.189638  57 N  s         
-   260      0.176996  28 N  s               594     -0.176996  57 N  s         
- 
- Vector   67  Occ=2.000000D+00  E=-1.050466D+00  Symmetry=ag
-              MO Center= -8.9D-16, -6.7D-17,  1.2D-22, r^2= 1.1D+02
+   264      0.190180  28 N  s               598     -0.190180  57 N  s         
+   260      0.177467  28 N  s               594     -0.177467  57 N  s         
+   302      0.106198  31 C  s               316      0.106198  32 C  s         
+   538     -0.106198  53 C  s               552     -0.106198  54 C  s         
+   259     -0.089448  28 N  s               593      0.089448  57 N  s         
+
+ Vector   67  Occ=2.000000D+00  E=-1.050438D+00  Symmetry=ag
+              MO Center= -1.8D-15,  2.1D-17, -8.1D-30, r^2= 1.1D+02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    98      0.199562  11 N  s               764      0.199562  74 N  s         
-    94      0.192750  11 N  s               760      0.192750  74 N  s         
- 
- Vector   68  Occ=2.000000D+00  E=-1.050279D+00  Symmetry=b3u
-              MO Center=  8.9D-16,  1.6D-17,  1.4D-37, r^2= 9.7D+01
+    98      0.199778  11 N  s               764      0.199778  74 N  s         
+    94      0.192821  11 N  s               760      0.192821  74 N  s         
+    38      0.129129   7 C  s                52      0.129129   8 C  s         
+   802      0.129129  77 C  s               816      0.129129  78 C  s         
+    93     -0.097554  11 N  s               759     -0.097554  74 N  s         
+
+ Vector   68  Occ=2.000000D+00  E=-1.050254D+00  Symmetry=b3u
+              MO Center= -4.0D-15, -5.7D-17, -2.8D-28, r^2= 9.8D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    98      0.189142  11 N  s               764     -0.189142  74 N  s         
-    94      0.182430  11 N  s               760     -0.182430  74 N  s         
- 
- Vector   69  Occ=2.000000D+00  E=-1.033456D+00  Symmetry=b2u
-              MO Center= -9.1D-09,  3.6D-12,  2.6D-14, r^2= 8.2D+00
+    98      0.189776  11 N  s               764     -0.189776  74 N  s         
+    94      0.182919  11 N  s               760     -0.182919  74 N  s         
+    38      0.122331   7 C  s                52      0.122331   8 C  s         
+   802     -0.122331  77 C  s               816     -0.122331  78 C  s         
+    93     -0.092537  11 N  s               759      0.092537  74 N  s         
+
+ Vector   69  Occ=2.000000D+00  E=-1.033458D+00  Symmetry=b2u
+              MO Center= -8.9D-09,  2.1D-12,  4.0D-14, r^2= 8.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   366      0.202372  37 N  s               380     -0.202372  38 N  s         
-   482      0.202372  47 N  s               496     -0.202372  48 N  s         
-   362      0.184054  37 N  s               376     -0.184054  38 N  s         
-   478      0.184054  47 N  s               492     -0.184054  48 N  s         
- 
- Vector   70  Occ=2.000000D+00  E=-1.029801D+00  Symmetry=b1g
-              MO Center=  9.1D-09,  4.2D-17,  3.1D-23, r^2= 8.5D+00
+   366      0.202358  37 N  s               380     -0.202358  38 N  s         
+   482      0.202358  47 N  s               496     -0.202358  48 N  s         
+   362      0.184061  37 N  s               376     -0.184061  38 N  s         
+   478      0.184061  47 N  s               492     -0.184061  48 N  s         
+   361     -0.091080  37 N  s               375      0.091080  38 N  s         
+
+ Vector   70  Occ=2.000000D+00  E=-1.029808D+00  Symmetry=b1g
+              MO Center=  8.9D-09,  2.1D-12,  3.8D-15, r^2= 8.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   366      0.215460  37 N  s               380     -0.215460  38 N  s         
-   482     -0.215460  47 N  s               496      0.215460  48 N  s         
+   366      0.215436  37 N  s               380     -0.215436  38 N  s         
+   482     -0.215436  47 N  s               496      0.215436  48 N  s         
    362      0.187588  37 N  s               376     -0.187588  38 N  s         
    478     -0.187588  47 N  s               492      0.187588  48 N  s         
- 
- Vector   71  Occ=2.000000D+00  E=-9.637381D-01  Symmetry=ag
-              MO Center= -1.2D-09,  1.1D-11,  4.4D-14, r^2= 6.3D+00
+   361     -0.093076  37 N  s               375      0.093076  38 N  s         
+
+ Vector   71  Occ=2.000000D+00  E=-9.637195D-01  Symmetry=ag
+              MO Center= -8.3D-16,  7.5D-13, -2.7D-25, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   420      0.160043  42 C  s               434      0.160043  43 C  s         
- 
- Vector   72  Occ=2.000000D+00  E=-9.339815D-01  Symmetry=b2u
-              MO Center= -6.5D-09,  6.6D-10,  3.6D-14, r^2= 6.3D+01
+   420      0.160017  42 C  s               434      0.160017  43 C  s         
+   390      0.125765  39 C  s               404      0.125765  40 C  s         
+   450      0.125765  45 C  s               464      0.125765  46 C  s         
+   424      0.099456  42 C  s               438      0.099456  43 C  s         
+   334     -0.088986  35 C  s               348     -0.088986  36 C  s         
+
+ Vector   72  Occ=2.000000D+00  E=-9.340035D-01  Symmetry=b2u
+              MO Center= -9.0D-09,  4.4D-10,  3.6D-14, r^2= 6.3D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   274      0.103252  29 C  s               288     -0.103252  30 C  s         
-   566      0.103252  55 C  s               580     -0.103252  56 C  s         
- 
- Vector   73  Occ=2.000000D+00  E=-9.333379D-01  Symmetry=b1g
-              MO Center=  6.7D-09,  1.1D-16, -1.8D-23, r^2= 6.6D+01
+   274      0.103225  29 C  s               288     -0.103225  30 C  s         
+   566      0.103225  55 C  s               580     -0.103225  56 C  s         
+    66     -0.089438   9 C  s                80      0.089438  10 C  s         
+   774     -0.089438  75 C  s               788      0.089438  76 C  s         
+   228      0.084719  24 C  s               242     -0.084719  25 C  s         
+
+ Vector   73  Occ=2.000000D+00  E=-9.333623D-01  Symmetry=b1g
+              MO Center=  9.2D-09,  1.6D-16, -2.0D-23, r^2= 6.6D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   274      0.102002  29 C  s               288     -0.102002  30 C  s         
-   566     -0.102002  55 C  s               580      0.102002  56 C  s         
-    66     -0.092415   9 C  s                80      0.092415  10 C  s         
-   774      0.092415  75 C  s               788     -0.092415  76 C  s         
- 
- Vector   74  Occ=2.000000D+00  E=-9.102832D-01  Symmetry=b3u
-              MO Center=  1.4D-11,  1.4D-16, -2.7D-25, r^2= 7.0D+01
+   274      0.101974  29 C  s               288     -0.101974  30 C  s         
+   566     -0.101974  55 C  s               580      0.101974  56 C  s         
+    66     -0.092487   9 C  s                80      0.092487  10 C  s         
+   774      0.092487  75 C  s               788     -0.092487  76 C  s         
+   228      0.086017  24 C  s               242     -0.086017  25 C  s         
+
+ Vector   74  Occ=2.000000D+00  E=-9.103194D-01  Symmetry=b3u
+              MO Center= -1.0D-15, -2.0D-12,  3.1D-25, r^2= 7.0D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   228     -0.107215  24 C  s               242     -0.107215  25 C  s         
-   612      0.107215  60 C  s               626      0.107215  61 C  s         
-   112      0.106642  14 C  s               126      0.106642  15 C  s         
-   728     -0.106642  70 C  s               742     -0.106642  71 C  s         
- 
- Vector   75  Occ=2.000000D+00  E=-9.101207D-01  Symmetry=ag
-              MO Center= -8.9D-16, -6.3D-10,  2.2D-24, r^2= 7.0D+01
+   112      0.106679  14 C  s               126      0.106679  15 C  s         
+   228     -0.107197  24 C  s               242     -0.107197  25 C  s         
+   612      0.107197  60 C  s               626      0.107197  61 C  s         
+   728     -0.106679  70 C  s               742     -0.106679  71 C  s         
+   274     -0.094464  29 C  s               288     -0.094464  30 C  s         
+
+ Vector   75  Occ=2.000000D+00  E=-9.101571D-01  Symmetry=ag
+              MO Center=  1.2D-15, -4.2D-10,  2.0D-24, r^2= 7.0D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   228     -0.107924  24 C  s               242     -0.107924  25 C  s         
-   612     -0.107924  60 C  s               626     -0.107924  61 C  s         
-   112      0.105733  14 C  s               126      0.105733  15 C  s         
-   728      0.105733  70 C  s               742      0.105733  71 C  s         
- 
- Vector   76  Occ=2.000000D+00  E=-9.048360D-01  Symmetry=b2u
-              MO Center=  1.3D-15,  5.7D-12,  1.3D-25, r^2= 6.9D+01
+   228     -0.107911  24 C  s               242     -0.107911  25 C  s         
+   612     -0.107911  60 C  s               626     -0.107911  61 C  s         
+   112      0.105769  14 C  s               126      0.105769  15 C  s         
+   728      0.105769  70 C  s               742      0.105769  71 C  s         
+   274     -0.095084  29 C  s               288     -0.095084  30 C  s         
+
+ Vector   76  Occ=2.000000D+00  E=-9.048545D-01  Symmetry=b2u
+              MO Center=  1.0D-08, -6.6D-10, -2.0D-13, r^2= 6.9D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      0.099517   9 C  s                80     -0.099517  10 C  s         
-   774      0.099517  75 C  s               788     -0.099517  76 C  s         
-   302      0.089912  31 C  s               316     -0.089912  32 C  s         
-   538      0.089912  53 C  s               552     -0.089912  54 C  s         
- 
- Vector   77  Occ=2.000000D+00  E=-9.029730D-01  Symmetry=b1g
-              MO Center= -6.9D-10, -5.4D-09, -5.5D-13, r^2= 7.2D+01
+    66      0.099425   9 C  s                80     -0.099425  10 C  s         
+   774      0.099425  75 C  s               788     -0.099425  76 C  s         
+    38      0.089461   7 C  s                52     -0.089461   8 C  s         
+   302      0.089897  31 C  s               316     -0.089897  32 C  s         
+   538      0.089897  53 C  s               552     -0.089897  54 C  s         
+
+ Vector   77  Occ=2.000000D+00  E=-9.030038D-01  Symmetry=b1g
+              MO Center= -1.1D-08,  7.2D-17,  4.6D-23, r^2= 7.2D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      0.088946   9 C  s                80     -0.088946  10 C  s         
-   774     -0.088946  75 C  s               788      0.088946  76 C  s         
-   302      0.085870  31 C  s               316     -0.085870  32 C  s         
-   538     -0.085870  53 C  s               552      0.085870  54 C  s         
-    38      0.084251   7 C  s                52     -0.084251   8 C  s         
- 
- Vector   78  Occ=2.000000D+00  E=-9.023173D-01  Symmetry=b3u
-              MO Center=  1.1D-10,  5.9D-09, -1.9D-22, r^2= 7.2D+01
+    66      0.088659   9 C  s                80     -0.088659  10 C  s         
+   774     -0.088659  75 C  s               788      0.088659  76 C  s         
+   302      0.085664  31 C  s               316     -0.085664  32 C  s         
+   538     -0.085664  53 C  s               552      0.085664  54 C  s         
+    38      0.084015   7 C  s                52     -0.084015   8 C  s         
+
+ Vector   78  Occ=2.000000D+00  E=-9.023843D-01  Symmetry=b3u
+              MO Center= -3.3D-15,  4.5D-14, -1.1D-24, r^2= 7.2D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   176      0.130583  20 N  s               190      0.130583  21 N  s         
-   672     -0.130583  64 N  s               686     -0.130583  65 N  s         
-   140     -0.117885  16 C  s               154     -0.117885  17 C  s         
-   200     -0.117680  22 C  s               214     -0.117680  23 C  s         
-   640      0.117680  62 C  s               654      0.117680  63 C  s         
- 
- Vector   79  Occ=2.000000D+00  E=-9.018667D-01  Symmetry=ag
-              MO Center=  0.0D+00, -2.6D-12,  2.3D-24, r^2= 7.4D+01
+   176      0.130562  20 N  s               190      0.130562  21 N  s         
+   672     -0.130562  64 N  s               686     -0.130562  65 N  s         
+   140     -0.117886  16 C  s               154     -0.117886  17 C  s         
+   200     -0.117737  22 C  s               214     -0.117737  23 C  s         
+   640      0.117737  62 C  s               654      0.117737  63 C  s         
+
+ Vector   79  Occ=2.000000D+00  E=-9.019346D-01  Symmetry=ag
+              MO Center= -1.5D-15,  8.9D-10, -7.0D-23, r^2= 7.4D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   176      0.133323  20 N  s               190      0.133323  21 N  s         
-   672      0.133323  64 N  s               686      0.133323  65 N  s         
+   176      0.133294  20 N  s               190      0.133294  21 N  s         
+   672      0.133294  64 N  s               686      0.133294  65 N  s         
    140     -0.120769  16 C  s               154     -0.120769  17 C  s         
    700     -0.120769  68 C  s               714     -0.120769  69 C  s         
- 
- Vector   80  Occ=2.000000D+00  E=-8.995922D-01  Symmetry=b2u
-              MO Center=  4.4D-10, -7.1D-12, -1.0D-23, r^2= 7.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   176      0.141221  20 N  s               190     -0.141221  21 N  s         
-   672      0.141221  64 N  s               686     -0.141221  65 N  s         
- 
- Vector   81  Occ=2.000000D+00  E=-8.989744D-01  Symmetry=b1g
-              MO Center= -3.2D-10, -1.4D-16, -1.2D-22, r^2= 7.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   176      0.139521  20 N  s               190     -0.139521  21 N  s         
-   672     -0.139521  64 N  s               686      0.139521  65 N  s         
- 
- Vector   82  Occ=2.000000D+00  E=-8.826774D-01  Symmetry=b3u
-              MO Center=  1.0D-09, -5.9D-11, -1.3D-23, r^2= 1.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   390      0.143983  39 C  s               404      0.143983  40 C  s         
-   450     -0.143983  45 C  s               464     -0.143983  46 C  s         
-   264      0.136295  28 N  s               598     -0.136295  57 N  s         
-   334     -0.134410  35 C  s               348     -0.134410  36 C  s         
-   506      0.134410  49 C  s               520      0.134410  50 C  s         
- 
- Vector   83  Occ=2.000000D+00  E=-8.717725D-01  Symmetry=b2u
-              MO Center=  1.2D-10, -3.2D-12, -2.3D-24, r^2= 1.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   420      0.204172  42 C  s               434     -0.204172  43 C  s         
-   424      0.171589  42 C  s               438     -0.171589  43 C  s         
- 
- Vector   84  Occ=2.000000D+00  E=-8.649648D-01  Symmetry=ag
-              MO Center=  6.2D-15, -2.4D-11, -2.1D-23, r^2= 1.3D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.178381   3 C  s                20      0.178381   4 C  s         
-   834      0.178381  81 C  s               848      0.178381  82 C  s         
-    98     -0.176300  11 N  s               764     -0.176300  74 N  s         
-    94     -0.158103  11 N  s               760     -0.158103  74 N  s         
- 
- Vector   85  Occ=2.000000D+00  E=-8.649427D-01  Symmetry=b3u
-              MO Center= -2.6D-13, -1.8D-11,  1.5D-24, r^2= 1.3D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.178274   3 C  s                20      0.178274   4 C  s         
-   834     -0.178274  81 C  s               848     -0.178274  82 C  s         
-    98     -0.176607  11 N  s               764      0.176607  74 N  s         
-    94     -0.158329  11 N  s               760      0.158329  74 N  s         
- 
- Vector   86  Occ=2.000000D+00  E=-8.552619D-01  Symmetry=ag
-              MO Center=  8.9D-16, -4.2D-13, -6.9D-25, r^2= 7.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    66      0.121429   9 C  s                80      0.121429  10 C  s         
-   774      0.121429  75 C  s               788      0.121429  76 C  s         
-   274      0.120720  29 C  s               288      0.120720  30 C  s         
-   566      0.120720  55 C  s               580      0.120720  56 C  s         
- 
- Vector   87  Occ=2.000000D+00  E=-8.549890D-01  Symmetry=b3u
-              MO Center=  8.0D-13, -3.3D-10,  6.4D-24, r^2= 7.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    66      0.122781   9 C  s                80      0.122781  10 C  s         
-   774     -0.122781  75 C  s               788     -0.122781  76 C  s         
-   274      0.120059  29 C  s               288      0.120059  30 C  s         
-   566     -0.120059  55 C  s               580     -0.120059  56 C  s         
- 
- Vector   88  Occ=2.000000D+00  E=-8.349751D-01  Symmetry=b1g
-              MO Center=  7.2D-14,  9.0D-17, -1.5D-24, r^2= 6.7D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   228      0.094883  24 C  s               242     -0.094883  25 C  s         
-   612     -0.094883  60 C  s               626      0.094883  61 C  s         
-    38      0.093205   7 C  s                52     -0.093205   8 C  s         
-   802     -0.093205  77 C  s               816      0.093205  78 C  s         
-   302     -0.090291  31 C  s               316      0.090291  32 C  s         
- 
- Vector   89  Occ=2.000000D+00  E=-8.283816D-01  Symmetry=b2u
-              MO Center=  2.2D-10, -3.9D-12, -3.0D-23, r^2= 6.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   302     -0.095513  31 C  s               316      0.095513  32 C  s         
-   538     -0.095513  53 C  s               552      0.095513  54 C  s         
-    38      0.093484   7 C  s                52     -0.093484   8 C  s         
-   802      0.093484  77 C  s               816     -0.093484  78 C  s         
-   112     -0.088096  14 C  s               126      0.088096  15 C  s         
- 
- Vector   90  Occ=2.000000D+00  E=-8.275903D-01  Symmetry=ag
-              MO Center=  1.4D-15, -8.6D-12,  6.5D-24, r^2= 1.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   264      0.166016  28 N  s               598      0.166016  57 N  s         
- 
- Vector   91  Occ=2.000000D+00  E=-7.798713D-01  Symmetry=b1g
-              MO Center= -1.2D-11,  6.9D-18,  3.9D-25, r^2= 4.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   363      0.121920  37 N  px              377     -0.121920  38 N  px        
-   479      0.121920  47 N  px              493     -0.121920  48 N  px        
- 
- Vector   92  Occ=2.000000D+00  E=-7.763220D-01  Symmetry=b3u
-              MO Center=  5.0D-12, -2.6D-12,  2.4D-24, r^2= 2.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   264      0.144071  28 N  s               598     -0.144071  57 N  s         
- 
- Vector   93  Occ=2.000000D+00  E=-7.733530D-01  Symmetry=ag
-              MO Center= -4.4D-16, -1.0D-12, -4.4D-24, r^2= 6.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    66     -0.080103   9 C  s                80     -0.080103  10 C  s         
-   774     -0.080103  75 C  s               788     -0.080103  76 C  s         
-   304     -0.079397  31 C  py              318      0.079397  32 C  py        
-   540     -0.079397  53 C  py              554      0.079397  54 C  py        
-   228     -0.078740  24 C  s               242     -0.078740  25 C  s         
- 
- Vector   94  Occ=2.000000D+00  E=-7.730048D-01  Symmetry=b3u
-              MO Center= -1.2D-12, -4.2D-13, -9.3D-24, r^2= 6.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   336      0.086572  35 C  py              350     -0.086572  36 C  py        
-   508     -0.086572  49 C  py              522      0.086572  50 C  py        
- 
- Vector   95  Occ=2.000000D+00  E=-7.624288D-01  Symmetry=b2u
-              MO Center= -4.2D-13, -1.4D-12, -9.4D-26, r^2= 7.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   302      0.080831  31 C  s               316     -0.080831  32 C  s         
-   538      0.080831  53 C  s               552     -0.080831  54 C  s         
-    38      0.080145   7 C  s                52     -0.080145   8 C  s         
-   802      0.080145  77 C  s               816     -0.080145  78 C  s         
-   229     -0.075244  24 C  px              243      0.075244  25 C  px        
- 
- Vector   96  Occ=2.000000D+00  E=-7.465916D-01  Symmetry=b1g
-              MO Center= -6.7D-12,  1.7D-17,  1.6D-25, r^2= 5.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   262      0.103849  28 N  py              596     -0.103849  57 N  py        
-   363     -0.100686  37 N  px              377      0.100686  38 N  px        
-   479     -0.100686  47 N  px              493      0.100686  48 N  px        
-   421      0.095540  42 C  px              435     -0.095540  43 C  px        
- 
- Vector   97  Occ=2.000000D+00  E=-7.299188D-01  Symmetry=ag
-              MO Center= -5.6D-17, -1.7D-12,  3.6D-25, r^2= 1.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   392      0.174986  39 C  py              406     -0.174986  40 C  py        
-   452      0.174986  45 C  py              466     -0.174986  46 C  py        
-   420     -0.159737  42 C  s               434     -0.159737  43 C  s         
- 
- Vector   98  Occ=2.000000D+00  E=-7.104581D-01  Symmetry=ag
-              MO Center= -4.0D-15,  2.1D-13,  7.7D-25, r^2= 7.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   174      0.160555  20 N  py              188     -0.160555  21 N  py        
-   670      0.160555  64 N  py              684     -0.160555  65 N  py        
- 
- Vector   99  Occ=2.000000D+00  E=-7.100508D-01  Symmetry=b3u
-              MO Center= -3.1D-10,  1.1D-09, -3.1D-13, r^2= 7.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   174      0.158735  20 N  py              188     -0.158735  21 N  py        
-   670     -0.158735  64 N  py              684      0.158735  65 N  py        
- 
- Vector  100  Occ=2.000000D+00  E=-7.066391D-01  Symmetry=b2u
-              MO Center=  1.3D-12, -1.0D-13, -3.0D-24, r^2= 6.6D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   140     -0.091181  16 C  s               154      0.091181  17 C  s         
-   230     -0.090894  24 C  py              244     -0.090894  25 C  py        
-   614     -0.090894  60 C  py              628     -0.090894  61 C  py        
-   700     -0.091181  68 C  s               714      0.091181  69 C  s         
-   424      0.085617  42 C  s               438     -0.085617  43 C  s         
- 
- Vector  101  Occ=2.000000D+00  E=-7.024486D-01  Symmetry=b1g
-              MO Center= -3.1D-12, -5.1D-10, -4.3D-22, r^2= 8.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   174      0.121994  20 N  py              188      0.121994  21 N  py        
-   670     -0.121994  64 N  py              684     -0.121994  65 N  py        
- 
- Vector  102  Occ=2.000000D+00  E=-7.016154D-01  Symmetry=b2u
-              MO Center=  2.3D-14,  2.4D-14,  8.2D-26, r^2= 7.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   174      0.161832  20 N  py              188      0.161832  21 N  py        
-   670      0.161832  64 N  py              684      0.161832  65 N  py        
- 
- Vector  103  Occ=2.000000D+00  E=-6.951318D-01  Symmetry=b3u
-              MO Center= -3.2D-12, -2.2D-13, -1.6D-24, r^2= 6.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   173      0.111699  20 N  px              187      0.111699  21 N  px        
-   669      0.111699  64 N  px              683      0.111699  65 N  px        
- 
- Vector  104  Occ=2.000000D+00  E=-6.950293D-01  Symmetry=b1g
-              MO Center= -2.2D-13, -3.8D-10, -8.9D-24, r^2= 7.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   174      0.121965  20 N  py              188      0.121965  21 N  py        
-   670     -0.121965  64 N  py              684     -0.121965  65 N  py        
- 
- Vector  105  Occ=2.000000D+00  E=-6.924946D-01  Symmetry=ag
-              MO Center= -1.7D-11,  1.7D-12, -2.5D-23, r^2= 7.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   173      0.146814  20 N  px              187      0.146814  21 N  px        
-   669     -0.146814  64 N  px              683     -0.146814  65 N  px        
- 
- Vector  106  Occ=2.000000D+00  E=-6.882614D-01  Symmetry=b3u
-              MO Center= -1.9D-12,  6.5D-13, -8.3D-22, r^2= 7.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   229      0.101151  24 C  px              243      0.101151  25 C  px        
-   613      0.101151  60 C  px              627      0.101151  61 C  px        
- 
- Vector  107  Occ=2.000000D+00  E=-6.869428D-01  Symmetry=b2u
-              MO Center=  1.3D-11, -1.9D-13,  1.1D-24, r^2= 7.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   278      0.139091  29 C  s               292     -0.139091  30 C  s         
-   570      0.139091  55 C  s               584     -0.139091  56 C  s         
-   173     -0.134993  20 N  px              187      0.134993  21 N  px        
-   669      0.134993  64 N  px              683     -0.134993  65 N  px        
- 
- Vector  108  Occ=2.000000D+00  E=-6.856512D-01  Symmetry=b1g
-              MO Center=  2.2D-12, -1.3D-10, -3.1D-25, r^2= 6.7D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   278      0.145103  29 C  s               292     -0.145103  30 C  s         
-   570     -0.145103  55 C  s               584      0.145103  56 C  s         
- 
- Vector  109  Occ=2.000000D+00  E=-6.839342D-01  Symmetry=ag
-              MO Center=  1.7D-11, -2.6D-13, -2.9D-23, r^2= 6.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   336      0.097977  35 C  py              350     -0.097977  36 C  py        
-   508      0.097977  49 C  py              522     -0.097977  50 C  py        
-   229      0.095511  24 C  px              243      0.095511  25 C  px        
-   613     -0.095511  60 C  px              627     -0.095511  61 C  px        
- 
- Vector  110  Occ=2.000000D+00  E=-6.746972D-01  Symmetry=b2u
-              MO Center=  2.2D-12, -6.0D-13,  6.8D-25, r^2= 4.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   262      0.151521  28 N  py              596      0.151521  57 N  py        
- 
- Vector  111  Occ=2.000000D+00  E=-6.647166D-01  Symmetry=ag
-              MO Center= -9.2D-10,  7.8D-12, -9.7D-14, r^2= 1.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   363      0.201312  37 N  px              377      0.201312  38 N  px        
-   479     -0.201312  47 N  px              493     -0.201312  48 N  px        
- 
- Vector  112  Occ=2.000000D+00  E=-6.568292D-01  Symmetry=b1g
-              MO Center=  5.9D-12, -3.7D-11, -8.9D-23, r^2= 1.1D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    96      0.182518  11 N  py              762     -0.182518  74 N  py        
- 
- Vector  113  Occ=2.000000D+00  E=-6.556270D-01  Symmetry=b2u
-              MO Center=  8.0D-12,  3.4D-11, -3.0D-23, r^2= 1.1D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    96      0.173537  11 N  py              762      0.173537  74 N  py        
- 
- Vector  114  Occ=2.000000D+00  E=-6.518098D-01  Symmetry=b3u
-              MO Center=  5.3D-11,  1.5D-13, -1.4D-22, r^2= 2.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   392      0.188061  39 C  py              406     -0.188061  40 C  py        
-   452     -0.188061  45 C  py              466      0.188061  46 C  py        
- 
- Vector  115  Occ=2.000000D+00  E=-6.230929D-01  Symmetry=b1g
-              MO Center= -2.0D-12, -4.7D-11, -3.5D-24, r^2= 4.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   262      0.186308  28 N  py              596     -0.186308  57 N  py        
- 
- Vector  116  Occ=2.000000D+00  E=-6.228395D-01  Symmetry=ag
-              MO Center= -4.1D-12, -2.8D-13,  4.6D-24, r^2= 8.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.122753   3 C  px               21      0.122753   4 C  px        
-   835     -0.122753  81 C  px              849     -0.122753  82 C  px        
- 
- Vector  117  Occ=2.000000D+00  E=-6.222603D-01  Symmetry=b3u
-              MO Center=  1.0D-09, -1.2D-13, -3.9D-23, r^2= 7.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.118788   3 C  px               21      0.118788   4 C  px        
-   835      0.118788  81 C  px              849      0.118788  82 C  px        
-   336      0.108757  35 C  py              350     -0.108757  36 C  py        
-   508     -0.108757  49 C  py              522      0.108757  50 C  py        
- 
- Vector  118  Occ=2.000000D+00  E=-6.094266D-01  Symmetry=b3u
-              MO Center=  2.2D-11, -2.2D-14,  4.1D-24, r^2= 1.1D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.152814   3 C  px               21      0.152814   4 C  px        
-   835      0.152814  81 C  px              849      0.152814  82 C  px        
- 
- Vector  119  Occ=2.000000D+00  E=-6.091044D-01  Symmetry=ag
-              MO Center= -5.0D-12, -1.8D-13,  9.6D-25, r^2= 1.1D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.151371   3 C  px               21      0.151371   4 C  px        
-   835     -0.151371  81 C  px              849     -0.151371  82 C  px        
- 
- Vector  120  Occ=2.000000D+00  E=-6.073486D-01  Symmetry=b2u
-              MO Center=  2.8D-11,  2.6D-10, -2.8D-13, r^2= 6.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   262      0.133860  28 N  py              596      0.133860  57 N  py        
-   275      0.121593  29 C  px              289     -0.121593  30 C  px        
-   567     -0.121593  55 C  px              581      0.121593  56 C  px        
- 
- Vector  121  Occ=2.000000D+00  E=-5.882677D-01  Symmetry=b1g
-              MO Center=  2.7D-10,  8.6D-12,  3.0D-23, r^2= 6.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   278      0.121324  29 C  s               292     -0.121324  30 C  s         
-   570     -0.121324  55 C  s               584      0.121324  56 C  s         
-   338     -0.116762  35 C  s               352      0.116762  36 C  s         
-   510      0.116762  49 C  s               524     -0.116762  50 C  s         
-   421      0.111081  42 C  px              435     -0.111081  43 C  px        
- 
- Vector  122  Occ=2.000000D+00  E=-5.880074D-01  Symmetry=b3u
-              MO Center=  2.7D-10,  3.1D-13,  3.1D-23, r^2= 3.6D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   391     -0.131048  39 C  px              405     -0.131048  40 C  px        
-   451     -0.131048  45 C  px              465     -0.131048  46 C  px        
-   363      0.127477  37 N  px              377      0.127477  38 N  px        
-   479      0.127477  47 N  px              493      0.127477  48 N  px        
-   276      0.124298  29 C  py              290     -0.124298  30 C  py        
- 
- Vector  123  Occ=2.000000D+00  E=-5.867716D-01  Symmetry=b1u
-              MO Center= -3.5D-10,  9.4D-12, -3.1D-12, r^2= 1.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   365      0.141505  37 N  pz              379      0.141505  38 N  pz        
-   481      0.141505  47 N  pz              495      0.141505  48 N  pz        
-   337      0.140432  35 C  pz              351      0.140432  36 C  pz        
-   509      0.140432  49 C  pz              523      0.140432  50 C  pz        
-   393      0.130463  39 C  pz              407      0.130463  40 C  pz        
- 
- Vector  124  Occ=2.000000D+00  E=-5.860160D-01  Symmetry=ag
-              MO Center=  4.5D-12,  1.5D-11,  3.1D-12, r^2= 4.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   276      0.140462  29 C  py              290     -0.140462  30 C  py        
-   568      0.140462  55 C  py              582     -0.140462  56 C  py        
- 
- Vector  125  Occ=2.000000D+00  E=-5.761128D-01  Symmetry=b2g
-              MO Center=  8.2D-10,  3.1D-11, -1.6D-12, r^2= 2.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   337      0.153275  35 C  pz              351      0.153275  36 C  pz        
-   509     -0.153275  49 C  pz              523     -0.153275  50 C  pz        
- 
- Vector  126  Occ=2.000000D+00  E=-5.631444D-01  Symmetry=b2u
-              MO Center= -4.5D-12, -5.6D-12, -1.4D-24, r^2= 5.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   424      0.149663  42 C  s               438     -0.149663  43 C  s         
-   335      0.135243  35 C  px              349     -0.135243  36 C  px        
-   507     -0.135243  49 C  px              521      0.135243  50 C  px        
- 
- Vector  127  Occ=2.000000D+00  E=-5.609575D-01  Symmetry=b3u
-              MO Center=  3.9D-09,  6.1D-10, -1.3D-12, r^2= 7.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   142     -0.095919  16 C  py              156      0.095919  17 C  py        
-   702      0.095919  68 C  py              716     -0.095919  69 C  py        
-    67      0.092750   9 C  px               81      0.092750  10 C  px        
-   275     -0.093118  29 C  px              289     -0.093118  30 C  px        
-   567     -0.093118  55 C  px              581     -0.093118  56 C  px        
- 
- Vector  128  Occ=2.000000D+00  E=-5.603150D-01  Symmetry=ag
-              MO Center= -1.6D-09,  1.7D-09, -1.9D-12, r^2= 8.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   142      0.113208  16 C  py              156     -0.113208  17 C  py        
-   702      0.113208  68 C  py              716     -0.113208  69 C  py        
- 
- Vector  129  Occ=2.000000D+00  E=-5.562815D-01  Symmetry=b1u
-              MO Center= -2.6D-10,  9.6D-17,  1.7D-12, r^2= 6.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   175      0.152108  20 N  pz              189      0.152108  21 N  pz        
-   671      0.152108  64 N  pz              685      0.152108  65 N  pz        
- 
- Vector  130  Occ=2.000000D+00  E=-5.531126D-01  Symmetry=b2g
-              MO Center= -1.1D-11, -8.7D-19,  1.8D-12, r^2= 7.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   175      0.148813  20 N  pz              189      0.148813  21 N  pz        
-   671     -0.148813  64 N  pz              685     -0.148813  65 N  pz        
- 
- Vector  131  Occ=2.000000D+00  E=-5.513205D-01  Symmetry=b3g
-              MO Center= -8.9D-16, -5.9D-12,  2.9D-13, r^2= 6.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   175      0.172811  20 N  pz              189     -0.172811  21 N  pz        
-   671      0.172811  64 N  pz              685     -0.172811  65 N  pz        
- 
- Vector  132  Occ=2.000000D+00  E=-5.513157D-01  Symmetry=au
-              MO Center=  0.0D+00, -2.7D-11,  1.9D-13, r^2= 6.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   175      0.172840  20 N  pz              189     -0.172840  21 N  pz        
-   671     -0.172840  64 N  pz              685      0.172840  65 N  pz        
- 
- Vector  133  Occ=2.000000D+00  E=-5.497249D-01  Symmetry=b3u
-              MO Center= -2.4D-09, -2.1D-13,  1.5D-12, r^2= 3.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   421      0.178230  42 C  px              435      0.178230  43 C  px        
- 
- Vector  134  Occ=2.000000D+00  E=-5.472228D-01  Symmetry=b1g
-              MO Center= -1.1D-10, -6.1D-10, -2.0D-23, r^2= 7.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   174      0.121026  20 N  py              188      0.121026  21 N  py        
-   670     -0.121026  64 N  py              684     -0.121026  65 N  py        
-   202      0.111752  22 C  py              216      0.111752  23 C  py        
-   642     -0.111752  62 C  py              656     -0.111752  63 C  py        
- 
- Vector  135  Occ=2.000000D+00  E=-5.472166D-01  Symmetry=b2u
-              MO Center= -4.2D-13, -1.4D-09,  1.5D-24, r^2= 6.7D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   174      0.119150  20 N  py              188      0.119150  21 N  py        
-   670      0.119150  64 N  py              684      0.119150  65 N  py        
-   202      0.109456  22 C  py              216      0.109456  23 C  py        
-   642      0.109456  62 C  py              656      0.109456  63 C  py        
- 
- Vector  136  Occ=2.000000D+00  E=-5.469742D-01  Symmetry=b2u
-              MO Center= -3.7D-13, -2.1D-10,  9.6D-25, r^2= 1.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   422      0.305966  42 C  py              436      0.305966  43 C  py        
-   417     -0.180223  41 H  s               447      0.180223  44 H  s         
-   418     -0.153328  41 H  s               448      0.153328  44 H  s         
- 
- Vector  137  Occ=2.000000D+00  E=-5.417765D-01  Symmetry=b1g
-              MO Center= -1.6D-10, -4.1D-10, -1.5D-23, r^2= 7.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   142     -0.102186  16 C  py              156     -0.102186  17 C  py        
-   702      0.102186  68 C  py              716      0.102186  69 C  py        
-   113      0.099294  14 C  px              127     -0.099294  15 C  px        
-   729      0.099294  70 C  px              743     -0.099294  71 C  px        
-   174     -0.097931  20 N  py              188     -0.097931  21 N  py        
- 
- Vector  138  Occ=2.000000D+00  E=-5.382359D-01  Symmetry=b2u
-              MO Center= -3.1D-15, -5.8D-10, -8.6D-24, r^2= 7.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   141      0.112149  16 C  px              155     -0.112149  17 C  px        
-   701     -0.112149  68 C  px              715      0.112149  69 C  px        
-   304     -0.101507  31 C  py              318     -0.101507  32 C  py        
-   540     -0.101507  53 C  py              554     -0.101507  54 C  py        
- 
- Vector  139  Occ=2.000000D+00  E=-5.378710D-01  Symmetry=ag
-              MO Center= -9.6D-11, -8.7D-11,  2.9D-14, r^2= 8.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   174      0.103446  20 N  py              188     -0.103446  21 N  py        
-   670      0.103446  64 N  py              684     -0.103446  65 N  py        
-   202      0.099636  22 C  py              216     -0.099636  23 C  py        
-   642      0.099636  62 C  py              656     -0.099636  63 C  py        
- 
- Vector  140  Occ=2.000000D+00  E=-5.345067D-01  Symmetry=b3u
-              MO Center= -5.7D-10,  5.9D-13,  4.3D-15, r^2= 7.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   202      0.103427  22 C  py              216     -0.103427  23 C  py        
-   642     -0.103427  62 C  py              656      0.103427  63 C  py        
-   421      0.098132  42 C  px              435      0.098132  43 C  px        
-    67      0.095181   9 C  px               81      0.095181  10 C  px        
-   775      0.095181  75 C  px              789      0.095181  76 C  px        
- 
- Vector  141  Occ=2.000000D+00  E=-5.247268D-01  Symmetry=b1u
-              MO Center= -1.8D-09,  4.7D-11,  3.3D-13, r^2= 6.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   263     -0.134647  28 N  pz              597     -0.134647  57 N  pz        
-    97      0.128696  11 N  pz              763      0.128696  74 N  pz        
- 
- Vector  142  Occ=2.000000D+00  E=-5.219839D-01  Symmetry=ag
-              MO Center=  8.0D-11, -8.4D-11, -9.8D-14, r^2= 7.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.144455   3 C  py               22     -0.144455   4 C  py        
-   836      0.144455  81 C  py              850     -0.144455  82 C  py        
- 
- Vector  143  Occ=2.000000D+00  E=-5.209006D-01  Symmetry=b1g
-              MO Center=  1.6D-12,  2.6D-10,  1.2D-23, r^2= 7.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   201     -0.147732  22 C  px              215      0.147732  23 C  px        
-   641     -0.147732  62 C  px              655      0.147732  63 C  px        
-   141      0.134488  16 C  px              155     -0.134488  17 C  px        
-   701      0.134488  68 C  px              715     -0.134488  69 C  px        
- 
- Vector  144  Occ=2.000000D+00  E=-5.199662D-01  Symmetry=b3u
-              MO Center=  1.8D-10, -4.4D-13, -1.8D-13, r^2= 7.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.141104   3 C  py               22     -0.141104   4 C  py        
-   836     -0.141104  81 C  py              850      0.141104  82 C  py        
- 
- Vector  145  Occ=2.000000D+00  E=-5.171581D-01  Symmetry=b2g
-              MO Center=  1.6D-09, -4.2D-18,  7.5D-14, r^2= 9.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    97      0.182169  11 N  pz              763     -0.182169  74 N  pz        
-    41      0.158386   7 C  pz               55      0.158386   8 C  pz        
-   805     -0.158386  77 C  pz              819     -0.158386  78 C  pz        
- 
- Vector  146  Occ=2.000000D+00  E=-5.160620D-01  Symmetry=b2u
-              MO Center= -5.0D-13,  2.3D-10,  9.3D-24, r^2= 8.6D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   201      0.128958  22 C  px              215     -0.128958  23 C  px        
-   641     -0.128958  62 C  px              655      0.128958  63 C  px        
- 
- Vector  147  Occ=2.000000D+00  E=-5.104134D-01  Symmetry=b1u
-              MO Center= -5.9D-11, -2.6D-17,  6.4D-13, r^2= 7.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    97      0.140971  11 N  pz              763      0.140971  74 N  pz        
- 
- Vector  148  Occ=2.000000D+00  E=-5.081681D-01  Symmetry=b1g
-              MO Center= -7.2D-12, -6.6D-13, -4.7D-24, r^2= 6.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   421      0.131898  42 C  px              435     -0.131898  43 C  px        
- 
- Vector  149  Occ=2.000000D+00  E=-5.079851D-01  Symmetry=ag
-              MO Center=  2.3D-11,  6.8D-11,  2.7D-14, r^2= 5.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   422      0.153851  42 C  py              436     -0.153851  43 C  py        
- 
- Vector  150  Occ=2.000000D+00  E=-5.006287D-01  Symmetry=b3u
-              MO Center=  2.0D-10,  5.1D-14,  9.2D-14, r^2= 7.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   141      0.133437  16 C  px              155      0.133437  17 C  px        
-   701      0.133437  68 C  px              715      0.133437  69 C  px        
-   201     -0.127704  22 C  px              215     -0.127704  23 C  px        
-   641     -0.127704  62 C  px              655     -0.127704  63 C  px        
- 
- Vector  151  Occ=2.000000D+00  E=-4.957897D-01  Symmetry=b2u
-              MO Center=  6.3D-10, -1.7D-11, -1.4D-12, r^2= 5.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   262      0.140966  28 N  py              275     -0.140524  29 C  px        
-   289      0.140524  30 C  px              567      0.140524  55 C  px        
-   581     -0.140524  56 C  px              596      0.140966  57 N  py        
- 
- Vector  152  Occ=2.000000D+00  E=-4.940400D-01  Symmetry=ag
-              MO Center=  8.3D-11,  5.7D-10,  1.2D-14, r^2= 5.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   422      0.144697  42 C  py              436     -0.144697  43 C  py        
- 
- Vector  153  Occ=2.000000D+00  E=-4.890217D-01  Symmetry=b3u
-              MO Center=  1.1D-11,  3.0D-14,  7.1D-14, r^2= 8.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   230     -0.128217  24 C  py              244      0.128217  25 C  py        
-   614      0.128217  60 C  py              628     -0.128217  61 C  py        
-   202      0.120936  22 C  py              216     -0.120936  23 C  py        
-   642     -0.120936  62 C  py              656      0.120936  63 C  py        
- 
- Vector  154  Occ=2.000000D+00  E=-4.881301D-01  Symmetry=b2g
-              MO Center=  6.7D-11,  5.6D-18,  3.1D-13, r^2= 3.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   263      0.204919  28 N  pz              597     -0.204919  57 N  pz        
- 
- Vector  155  Occ=2.000000D+00  E=-4.869512D-01  Symmetry=ag
-              MO Center= -2.3D-12, -1.0D-10,  1.9D-14, r^2= 6.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   422     -0.121485  42 C  py              436      0.121485  43 C  py        
-   230      0.120849  24 C  py              244     -0.120849  25 C  py        
-   614      0.120849  60 C  py              628     -0.120849  61 C  py        
- 
- Vector  156  Occ=2.000000D+00  E=-4.847766D-01  Symmetry=b1g
-              MO Center= -2.7D-10,  7.6D-11,  1.4D-23, r^2= 3.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   421      0.160538  42 C  px              435     -0.160538  43 C  px        
- 
- Vector  157  Occ=2.000000D+00  E=-4.781482D-01  Symmetry=b3g
-              MO Center=  5.6D-17, -2.5D-12,  4.6D-13, r^2= 1.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   365      0.204225  37 N  pz              379     -0.204225  38 N  pz        
-   481      0.204225  47 N  pz              495     -0.204225  48 N  pz        
- 
- Vector  158  Occ=2.000000D+00  E=-4.758837D-01  Symmetry=b2u
-              MO Center= -7.9D-13,  1.9D-11,  6.6D-22, r^2= 5.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   276      0.153341  29 C  py              290      0.153341  30 C  py        
-   568      0.153341  55 C  py              582      0.153341  56 C  py        
- 
- Vector  159  Occ=2.000000D+00  E=-4.754519D-01  Symmetry=b3u
-              MO Center=  8.9D-12, -1.0D-13, -3.9D-15, r^2= 1.1D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.195886   3 C  py               22     -0.195886   4 C  py        
-   836     -0.195886  81 C  py              850      0.195886  82 C  py        
- 
- Vector  160  Occ=2.000000D+00  E=-4.753715D-01  Symmetry=ag
-              MO Center=  1.2D-11, -4.5D-10, -3.3D-14, r^2= 1.1D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.193777   3 C  py               22     -0.193777   4 C  py        
-   836      0.193777  81 C  py              850     -0.193777  82 C  py        
- 
- Vector  161  Occ=2.000000D+00  E=-4.747880D-01  Symmetry=b1g
-              MO Center= -3.0D-10,  1.1D-12, -2.0D-23, r^2= 5.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   276      0.145266  29 C  py              290      0.145266  30 C  py        
-   568     -0.145266  55 C  py              582     -0.145266  56 C  py        
-   304     -0.143163  31 C  py              318     -0.143163  32 C  py        
-   540      0.143163  53 C  py              554      0.143163  54 C  py        
-   230     -0.131750  24 C  py              244     -0.131750  25 C  py        
- 
- Vector  162  Occ=2.000000D+00  E=-4.699459D-01  Symmetry=b2u
-              MO Center= -1.1D-12,  3.5D-11,  7.4D-23, r^2= 1.0D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    96      0.186961  11 N  py              762      0.186961  74 N  py        
- 
- Vector  163  Occ=2.000000D+00  E=-4.698674D-01  Symmetry=b1g
-              MO Center= -2.4D-11,  5.4D-11, -1.8D-25, r^2= 1.0D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    96      0.186958  11 N  py              762     -0.186958  74 N  py        
- 
- Vector  164  Occ=2.000000D+00  E=-4.642224D-01  Symmetry=au
-              MO Center= -2.2D-16, -2.9D-12, -6.0D-15, r^2= 2.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   365      0.198885  37 N  pz              379     -0.198885  38 N  pz        
-   481     -0.198885  47 N  pz              495      0.198885  48 N  pz        
- 
- Vector  165  Occ=2.000000D+00  E=-4.592254D-01  Symmetry=b1g
-              MO Center=  3.3D-11, -6.9D-12,  4.7D-24, r^2= 1.2D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.173551   3 C  px               21     -0.173551   4 C  px        
-   835      0.173551  81 C  px              849     -0.173551  82 C  px        
- 
- Vector  166  Occ=2.000000D+00  E=-4.592253D-01  Symmetry=b2u
-              MO Center= -2.3D-13, -7.0D-12, -2.0D-24, r^2= 1.2D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.173547   3 C  px               21     -0.173547   4 C  px        
-   835     -0.173547  81 C  px              849      0.173547  82 C  px        
- 
- Vector  167  Occ=2.000000D+00  E=-4.378957D-01  Symmetry=b3g
-              MO Center=  4.4D-16, -4.5D-11, -2.0D-14, r^2= 6.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    69      0.127617   9 C  pz               83     -0.127617  10 C  pz        
-   777      0.127617  75 C  pz              791     -0.127617  76 C  pz        
-   277     -0.123002  29 C  pz              291      0.123002  30 C  pz        
-   569     -0.123002  55 C  pz              583      0.123002  56 C  pz        
- 
- Vector  168  Occ=2.000000D+00  E=-4.336212D-01  Symmetry=b1g
-              MO Center= -1.0D-10, -3.0D-12,  4.5D-23, r^2= 1.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   364      0.272082  37 N  py              378      0.272082  38 N  py        
-   480     -0.272082  47 N  py              494     -0.272082  48 N  py        
-   368      0.201781  37 N  py              382      0.201781  38 N  py        
-   484     -0.201781  47 N  py              498     -0.201781  48 N  py        
- 
- Vector  169  Occ=2.000000D+00  E=-4.315972D-01  Symmetry=au
-              MO Center= -8.9D-16,  8.0D-13, -2.1D-14, r^2= 6.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   365      0.133921  37 N  pz              379     -0.133921  38 N  pz        
-   481     -0.133921  47 N  pz              495      0.133921  48 N  pz        
-    69      0.131479   9 C  pz               83     -0.131479  10 C  pz        
-   777     -0.131479  75 C  pz              791      0.131479  76 C  pz        
- 
- Vector  170  Occ=2.000000D+00  E=-4.310477D-01  Symmetry=b2u
-              MO Center=  6.9D-15, -7.0D-14,  9.6D-22, r^2= 1.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   364      0.273687  37 N  py              378      0.273687  38 N  py        
-   480      0.273687  47 N  py              494      0.273687  48 N  py        
-   368      0.199291  37 N  py              382      0.199291  38 N  py        
-   484      0.199291  47 N  py              498      0.199291  48 N  py        
- 
- Vector  171  Occ=2.000000D+00  E=-4.229633D-01  Symmetry=b1u
-              MO Center= -2.9D-12, -3.5D-18, -1.3D-13, r^2= 2.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   337     -0.160682  35 C  pz              351     -0.160682  36 C  pz        
-   509     -0.160682  49 C  pz              523     -0.160682  50 C  pz        
- 
- Vector  172  Occ=2.000000D+00  E=-3.973253D-01  Symmetry=ag
-              MO Center= -2.9D-11,  3.1D-11, -7.1D-14, r^2= 2.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   261      0.324053  28 N  px              595     -0.324053  57 N  px        
-   265      0.241421  28 N  px              599     -0.241421  57 N  px        
- 
- Vector  173  Occ=2.000000D+00  E=-3.947431D-01  Symmetry=b3u
-              MO Center=  7.4D-12, -5.9D-13, -2.8D-13, r^2= 2.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   261      0.321340  28 N  px              595      0.321340  57 N  px        
-   265      0.240636  28 N  px              599      0.240636  57 N  px        
- 
- Vector  174  Occ=2.000000D+00  E=-3.861490D-01  Symmetry=b2g
-              MO Center= -1.1D-12,  8.8D-17, -3.6D-16, r^2= 7.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   115      0.144740  14 C  pz              129      0.144740  15 C  pz        
-   231     -0.145128  24 C  pz              245     -0.145128  25 C  pz        
-   615      0.145128  60 C  pz              629      0.145128  61 C  pz        
-   731     -0.144740  70 C  pz              745     -0.144740  71 C  pz        
- 
- Vector  175  Occ=2.000000D+00  E=-3.841178D-01  Symmetry=b3g
-              MO Center= -1.8D-15, -3.9D-13,  3.8D-13, r^2= 6.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   305      0.133506  31 C  pz              319     -0.133506  32 C  pz        
-   541      0.133506  53 C  pz              555     -0.133506  54 C  pz        
-    41      0.129638   7 C  pz               55     -0.129638   8 C  pz        
-   805      0.129638  77 C  pz              819     -0.129638  78 C  pz        
-    69      0.122899   9 C  pz               83     -0.122899  10 C  pz        
- 
- Vector  176  Occ=2.000000D+00  E=-3.823619D-01  Symmetry=b1u
-              MO Center= -5.6D-13, -7.4D-18,  1.9D-14, r^2= 7.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   263      0.160922  28 N  pz              597      0.160922  57 N  pz        
- 
- Vector  177  Occ=2.000000D+00  E=-3.754025D-01  Symmetry=au
-              MO Center=  4.4D-16, -6.9D-13,  2.7D-14, r^2= 6.7D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    41      0.129470   7 C  pz               55     -0.129470   8 C  pz        
-   805     -0.129470  77 C  pz              819      0.129470  78 C  pz        
-   305      0.128772  31 C  pz              319     -0.128772  32 C  pz        
-   541     -0.128772  53 C  pz              555      0.128772  54 C  pz        
-   277      0.126747  29 C  pz              291     -0.126747  30 C  pz        
- 
- Vector  178  Occ=2.000000D+00  E=-3.724801D-01  Symmetry=b3u
-              MO Center= -1.4D-11, -7.4D-13, -2.6D-14, r^2= 9.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    95      0.349197  11 N  px              761      0.349197  74 N  px        
-    99      0.252146  11 N  px              765      0.252146  74 N  px        
-    98      0.151738  11 N  s               764     -0.151738  74 N  s         
- 
- Vector  179  Occ=2.000000D+00  E=-3.724785D-01  Symmetry=ag
-              MO Center= -1.0D-11,  3.3D-12,  2.9D-14, r^2= 9.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    95      0.349186  11 N  px              761     -0.349186  74 N  px        
-    99      0.252088  11 N  px              765     -0.252088  74 N  px        
-    98      0.151779  11 N  s               764      0.151779  74 N  s         
- 
- Vector  180  Occ=2.000000D+00  E=-3.697625D-01  Symmetry=b2g
-              MO Center=  2.2D-12,  1.3D-16, -4.4D-13, r^2= 7.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   175      0.189361  20 N  pz              189      0.189361  21 N  pz        
-   671     -0.189361  64 N  pz              685     -0.189361  65 N  pz        
-   143     -0.168973  16 C  pz              157     -0.168973  17 C  pz        
-   703      0.168973  68 C  pz              717      0.168973  69 C  pz        
-   203     -0.164077  22 C  pz              217     -0.164077  23 C  pz        
- 
- Vector  181  Occ=2.000000D+00  E=-3.692324D-01  Symmetry=b1u
-              MO Center=  7.5D-15,  8.5D-17, -1.8D-13, r^2= 7.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   175      0.191772  20 N  pz              189      0.191772  21 N  pz        
-   671      0.191772  64 N  pz              685      0.191772  65 N  pz        
-   143     -0.171847  16 C  pz              157     -0.171847  17 C  pz        
-   703     -0.171847  68 C  pz              717     -0.171847  69 C  pz        
-   203     -0.158241  22 C  pz              217     -0.158241  23 C  pz        
- 
- Vector  182  Occ=2.000000D+00  E=-3.683325D-01  Symmetry=b3g
-              MO Center=  8.9D-16,  6.1D-14,  4.4D-13, r^2= 7.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   175      0.195966  20 N  pz              189     -0.195966  21 N  pz        
-   671      0.195966  64 N  pz              685     -0.195966  65 N  pz        
-   143     -0.167745  16 C  pz              157      0.167745  17 C  pz        
-   703     -0.167745  68 C  pz              717      0.167745  69 C  pz        
-   203     -0.165497  22 C  pz              217      0.165497  23 C  pz        
- 
- Vector  183  Occ=2.000000D+00  E=-3.679802D-01  Symmetry=au
-              MO Center=  4.8D-11,  2.1D-11,  3.9D-13, r^2= 7.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   175      0.206170  20 N  pz              189     -0.206170  21 N  pz        
-   671     -0.206170  64 N  pz              685      0.206170  65 N  pz        
-   179      0.164042  20 N  pz              193     -0.164042  21 N  pz        
-   675     -0.164042  64 N  pz              689      0.164042  65 N  pz        
-   143     -0.155917  16 C  pz              157      0.155917  17 C  pz        
- 
- Vector  184  Occ=2.000000D+00  E=-3.480341D-01  Symmetry=b3u
-              MO Center=  3.6D-11,  1.3D-13,  2.4D-13, r^2= 1.6D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   364      0.214295  37 N  py              378     -0.214295  38 N  py        
-   480     -0.214295  47 N  py              494      0.214295  48 N  py        
-   368      0.170824  37 N  py              382     -0.170824  38 N  py        
-   484     -0.170824  47 N  py              498      0.170824  48 N  py        
-   336     -0.161322  35 C  py              350      0.161322  36 C  py        
- 
- Vector  185  Occ=2.000000D+00  E=-3.474178D-01  Symmetry=ag
-              MO Center=  1.7D-12,  1.8D-11,  1.1D-13, r^2= 1.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   364      0.211062  37 N  py              378     -0.211062  38 N  py        
-   480      0.211062  47 N  py              494     -0.211062  48 N  py        
-   368      0.169586  37 N  py              382     -0.169586  38 N  py        
-   484      0.169586  47 N  py              498     -0.169586  48 N  py        
-   336     -0.154210  35 C  py              350      0.154210  36 C  py        
- 
- Vector  186  Occ=2.000000D+00  E=-3.417027D-01  Symmetry=b2g
-              MO Center= -2.0D-12, -2.2D-11,  5.9D-14, r^2= 1.2D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    97     -0.247143  11 N  pz              763      0.247143  74 N  pz        
-     9      0.225711   3 C  pz               23      0.225711   4 C  pz        
-   837     -0.225711  81 C  pz              851     -0.225711  82 C  pz        
-   101     -0.186570  11 N  pz              767      0.186570  74 N  pz        
-    13      0.167462   3 C  pz               27      0.167462   4 C  pz        
- 
- Vector  187  Occ=2.000000D+00  E=-3.414248D-01  Symmetry=b1u
-              MO Center= -5.7D-14,  3.0D-17,  5.1D-14, r^2= 1.2D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    97      0.251991  11 N  pz              763      0.251991  74 N  pz        
-     9     -0.226726   3 C  pz               23     -0.226726   4 C  pz        
-   837     -0.226726  81 C  pz              851     -0.226726  82 C  pz        
-   101      0.190081  11 N  pz              767      0.190081  74 N  pz        
-    13     -0.168412   3 C  pz               27     -0.168412   4 C  pz        
- 
- Vector  188  Occ=2.000000D+00  E=-3.354362D-01  Symmetry=b2g
-              MO Center=  8.3D-13, -1.2D-12,  9.4D-15, r^2= 1.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   393      0.222362  39 C  pz              407      0.222362  40 C  pz        
-   453     -0.222362  45 C  pz              467     -0.222362  46 C  pz        
-   337     -0.178039  35 C  pz              351     -0.178039  36 C  pz        
-   509      0.178039  49 C  pz              523      0.178039  50 C  pz        
-   263      0.174856  28 N  pz              597     -0.174856  57 N  pz        
- 
- Vector  189  Occ=2.000000D+00  E=-3.243879D-01  Symmetry=b3g
-              MO Center= -4.5D-11, -7.3D-13, -1.8D-13, r^2= 2.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   423      0.275350  42 C  pz              437     -0.275350  43 C  pz        
-   427      0.209831  42 C  pz              441     -0.209831  43 C  pz        
- 
- Vector  190  Occ=2.000000D+00  E=-2.655072D-01  Symmetry=b1u
-              MO Center=  1.5D-08, -2.3D-11, -6.1D-13, r^2= 6.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   277      0.167500  29 C  pz              291      0.167500  30 C  pz        
-   569      0.167500  55 C  pz              583      0.167500  56 C  pz        
-   263     -0.160146  28 N  pz              597     -0.160146  57 N  pz        
-    69      0.155301   9 C  pz               83      0.155301  10 C  pz        
-   777      0.155301  75 C  pz              791      0.155301  76 C  pz        
- 
- Vector  191  Occ=2.000000D+00  E=-2.651147D-01  Symmetry=b2g
-              MO Center= -1.5D-08, -7.6D-13,  4.4D-14, r^2= 6.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   277      0.168432  29 C  pz              291      0.168432  30 C  pz        
-   569     -0.168432  55 C  pz              583     -0.168432  56 C  pz        
-    69      0.156044   9 C  pz               83      0.156044  10 C  pz        
-   777     -0.156044  75 C  pz              791     -0.156044  76 C  pz        
-   263     -0.150698  28 N  pz              597      0.150698  57 N  pz        
- 
- Vector  192  Occ=2.000000D+00  E=-2.620326D-01  Symmetry=au
-              MO Center= -8.9D-16, -2.0D-13, -3.2D-15, r^2= 7.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    41      0.147512   7 C  pz               55     -0.147512   8 C  pz        
-   805     -0.147512  77 C  pz              819      0.147512  78 C  pz        
-   115     -0.142035  14 C  pz              129      0.142035  15 C  pz        
-   731      0.142035  70 C  pz              745     -0.142035  71 C  pz        
-   305     -0.138030  31 C  pz              319      0.138030  32 C  pz        
- 
- Vector  193  Occ=2.000000D+00  E=-2.547596D-01  Symmetry=b3g
-              MO Center=  1.1D-13,  1.4D-11,  8.6D-15, r^2= 6.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    41      0.139672   7 C  pz               55     -0.139672   8 C  pz        
-   805      0.139672  77 C  pz              819     -0.139672  78 C  pz        
-   115     -0.137521  14 C  pz              129      0.137521  15 C  pz        
-   305     -0.137459  31 C  pz              319      0.137459  32 C  pz        
-   541     -0.137459  53 C  pz              555      0.137459  54 C  pz        
- 
- Vector  194  Occ=0.000000D+00  E=-5.490469D-02  Symmetry=b1u
-              MO Center= -1.7D-13,  6.8D-17,  4.6D-15, r^2= 4.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   263      0.185986  28 N  pz              597      0.185986  57 N  pz        
-   267      0.184563  28 N  pz              601      0.184563  57 N  pz        
-   365      0.151769  37 N  pz              379      0.151769  38 N  pz        
-   481      0.151769  47 N  pz              495      0.151769  48 N  pz        
- 
- Vector  195  Occ=0.000000D+00  E=-4.283190D-02  Symmetry=b2g
-              MO Center=  2.3D-11, -2.3D-14,  2.4D-16, r^2= 7.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   263      0.148903  28 N  pz              267      0.149642  28 N  pz        
-   597     -0.148903  57 N  pz              601     -0.149642  57 N  pz        
-    73      0.143779   9 C  pz               87      0.143779  10 C  pz        
-   781     -0.143779  75 C  pz              795     -0.143779  76 C  pz        
-    69      0.140674   9 C  pz               83      0.140674  10 C  pz        
- 
- Vector  196  Occ=0.000000D+00  E=-3.947881D-02  Symmetry=au
-              MO Center= -1.3D-15, -1.2D-14,  2.4D-14, r^2= 6.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   179      0.124033  20 N  pz              193     -0.124033  21 N  pz        
-   675     -0.124033  64 N  pz              689      0.124033  65 N  pz        
-   305      0.120669  31 C  pz              319     -0.120669  32 C  pz        
-   541     -0.120669  53 C  pz              555      0.120669  54 C  pz        
-   309      0.115667  31 C  pz              323     -0.115667  32 C  pz        
- 
- Vector  197  Occ=0.000000D+00  E=-3.038137D-02  Symmetry=b3g
-              MO Center= -2.2D-10,  8.0D-11, -4.8D-12, r^2= 7.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   305      0.137361  31 C  pz              309      0.136934  31 C  pz        
-   319     -0.137361  32 C  pz              323     -0.136934  32 C  pz        
-   541      0.137361  53 C  pz              545      0.136934  53 C  pz        
-   555     -0.137361  54 C  pz              559     -0.136934  54 C  pz        
-   179      0.130547  20 N  pz              193     -0.130547  21 N  pz        
- 
- Vector  198  Occ=0.000000D+00  E=-2.744198D-02  Symmetry=b1u
-              MO Center=  5.1D-10, -8.2D-11, -6.4D-13, r^2= 4.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   427     -0.152969  42 C  pz              441     -0.152969  43 C  pz        
- 
- Vector  199  Occ=0.000000D+00  E= 2.097448D-02  Symmetry=b2g
-              MO Center= -5.0D-10,  1.6D-14,  4.1D-14, r^2= 1.6D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   369      0.265890  37 N  pz              383      0.265890  38 N  pz        
-   485     -0.265890  47 N  pz              499     -0.265890  48 N  pz        
-   365      0.249501  37 N  pz              379      0.249501  38 N  pz        
-   481     -0.249501  47 N  pz              495     -0.249501  48 N  pz        
- 
- Vector  200  Occ=0.000000D+00  E= 3.751690D-02  Symmetry=au
-              MO Center=  2.2D-10, -1.9D-14, -3.2D-15, r^2= 5.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   397      0.197454  39 C  pz              411     -0.197454  40 C  pz        
-   457     -0.197454  45 C  pz              471      0.197454  46 C  pz        
-   393      0.173635  39 C  pz              407     -0.173635  40 C  pz        
-   453     -0.173635  45 C  pz              467      0.173635  46 C  pz        
-   341     -0.162901  35 C  pz              355      0.162901  36 C  pz        
- 
- Vector  201  Occ=0.000000D+00  E= 5.771739D-02  Symmetry=b3g
-              MO Center= -5.0D-12,  4.0D-11, -2.0D-14, r^2= 7.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   207     -0.163764  22 C  pz              221      0.163764  23 C  pz        
-   647     -0.163764  62 C  pz              661      0.163764  63 C  pz        
-   147      0.154433  16 C  pz              161     -0.154433  17 C  pz        
-   707      0.154433  68 C  pz              721     -0.154433  69 C  pz        
-    13      0.151856   3 C  pz               27     -0.151856   4 C  pz        
- 
- Vector  202  Occ=0.000000D+00  E= 8.932063D-02  Symmetry=au
-              MO Center=  2.7D-13,  3.1D-14,  2.7D-15, r^2= 4.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   397      0.247829  39 C  pz              411     -0.247829  40 C  pz        
-   457     -0.247829  45 C  pz              471      0.247829  46 C  pz        
-   393      0.207747  39 C  pz              407     -0.207747  40 C  pz        
-   453     -0.207747  45 C  pz              467      0.207747  46 C  pz        
-   309      0.173437  31 C  pz              323     -0.173437  32 C  pz        
- 
- Vector  203  Occ=0.000000D+00  E= 9.264945D-02  Symmetry=b1u
-              MO Center= -1.3D-13, -1.5D-12, -3.3D-14, r^2= 6.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   427      0.451400  42 C  pz              441      0.451400  43 C  pz        
-   423      0.296351  42 C  pz              437      0.296351  43 C  pz        
-   397     -0.272185  39 C  pz              411     -0.272185  40 C  pz        
-   457     -0.272185  45 C  pz              471     -0.272185  46 C  pz        
-   393     -0.191294  39 C  pz              407     -0.191294  40 C  pz        
- 
- Vector  204  Occ=0.000000D+00  E= 1.256224D-01  Symmetry=b1u
-              MO Center=  4.3D-08, -1.5D-10, -1.3D-12, r^2= 6.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   235      0.204408  24 C  pz              249      0.204408  25 C  pz        
-   619      0.204408  60 C  pz              633      0.204408  61 C  pz        
-   119      0.202617  14 C  pz              133      0.202617  15 C  pz        
-   735      0.202617  70 C  pz              749      0.202617  71 C  pz        
-   179     -0.194119  20 N  pz              193     -0.194119  21 N  pz        
- 
- Vector  205  Occ=0.000000D+00  E= 1.258233D-01  Symmetry=b2g
-              MO Center= -4.3D-08,  1.4D-12,  4.2D-13, r^2= 6.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   119      0.204460  14 C  pz              133      0.204460  15 C  pz        
-   235      0.205305  24 C  pz              249      0.205305  25 C  pz        
-   619     -0.205305  60 C  pz              633     -0.205305  61 C  pz        
-   735     -0.204460  70 C  pz              749     -0.204460  71 C  pz        
-   179     -0.195343  20 N  pz              193     -0.195343  21 N  pz        
- 
- Vector  206  Occ=0.000000D+00  E= 1.533064D-01  Symmetry=b1u
-              MO Center=  2.9D-10, -5.4D-10, -1.3D-13, r^2= 7.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   207     -0.293031  22 C  pz              221     -0.293031  23 C  pz        
-   647     -0.293031  62 C  pz              661     -0.293031  63 C  pz        
-   147      0.290922  16 C  pz              161      0.290922  17 C  pz        
-   707      0.290922  68 C  pz              721      0.290922  69 C  pz        
-   143      0.170878  16 C  pz              157      0.170878  17 C  pz        
- 
- Vector  207  Occ=0.000000D+00  E= 1.534866D-01  Symmetry=b2g
-              MO Center= -2.6D-10, -1.5D-10, -1.9D-13, r^2= 7.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   207     -0.294221  22 C  pz              221     -0.294221  23 C  pz        
-   647      0.294221  62 C  pz              661      0.294221  63 C  pz        
-   147      0.290395  16 C  pz              161      0.290395  17 C  pz        
-   707     -0.290395  68 C  pz              721     -0.290395  69 C  pz        
-   203     -0.171838  22 C  pz              217     -0.171838  23 C  pz        
- 
- Vector  208  Occ=0.000000D+00  E= 1.537364D-01  Symmetry=b3g
-              MO Center=  7.5D-14,  4.6D-10,  5.2D-14, r^2= 9.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.321205   3 C  pz               27     -0.321205   4 C  pz        
-   841      0.321205  81 C  pz              855     -0.321205  82 C  pz        
-     9      0.192962   3 C  pz               23     -0.192962   4 C  pz        
-   837      0.192962  81 C  pz              851     -0.192962  82 C  pz        
-   119      0.177319  14 C  pz              133     -0.177319  15 C  pz        
- 
- Vector  209  Occ=0.000000D+00  E= 1.587676D-01  Symmetry=au
-              MO Center= -1.3D-12,  2.4D-12,  1.3D-14, r^2= 1.1D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.358436   3 C  pz               27     -0.358436   4 C  pz        
-   841     -0.358436  81 C  pz              855      0.358436  82 C  pz        
-     9      0.214072   3 C  pz               23     -0.214072   4 C  pz        
-   837     -0.214072  81 C  pz              851      0.214072  82 C  pz        
-   147     -0.202087  16 C  pz              161      0.202087  17 C  pz        
- 
- Vector  210  Occ=0.000000D+00  E= 1.694954D-01  Symmetry=b3g
-              MO Center= -8.4D-13,  8.2D-11,  2.7D-14, r^2= 5.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   207      0.251090  22 C  pz              221     -0.251090  23 C  pz        
-   647      0.251090  62 C  pz              661     -0.251090  63 C  pz        
-   147     -0.219414  16 C  pz              161      0.219414  17 C  pz        
-   707     -0.219414  68 C  pz              721      0.219414  69 C  pz        
-   341     -0.215763  35 C  pz              355      0.215763  36 C  pz        
- 
- Vector  211  Occ=0.000000D+00  E= 1.774549D-01  Symmetry=ag
-              MO Center= -6.6D-13, -8.1D-12, -5.0D-14, r^2= 8.7D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   168      0.483791  18 H  s               170      0.483791  19 H  s         
-   696      0.483791  66 H  s               698      0.483791  67 H  s         
-    34      0.352980   5 H  s                36      0.352980   6 H  s         
-   830      0.352980  79 H  s               832      0.352980  80 H  s         
-   176     -0.334626  20 N  s               190     -0.334626  21 N  s         
- 
- Vector  212  Occ=0.000000D+00  E= 1.775201D-01  Symmetry=b3u
-              MO Center= -7.6D-13, -2.1D-13,  5.9D-15, r^2= 8.7D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   168      0.480146  18 H  s               170      0.480146  19 H  s         
-   696     -0.480146  66 H  s               698     -0.480146  67 H  s         
-    34      0.355967   5 H  s                36      0.355967   6 H  s         
-   830     -0.355967  79 H  s               832     -0.355967  80 H  s         
-   176     -0.332841  20 N  s               190     -0.332841  21 N  s         
- 
- Vector  213  Occ=0.000000D+00  E= 1.912841D-01  Symmetry=au
-              MO Center=  2.4D-12,  1.1D-10,  1.5D-14, r^2= 5.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   235      0.328827  24 C  pz              249     -0.328827  25 C  pz        
-   619     -0.328827  60 C  pz              633      0.328827  61 C  pz        
-   207     -0.289111  22 C  pz              221      0.289111  23 C  pz        
-   647      0.289111  62 C  pz              661     -0.289111  63 C  pz        
-   281     -0.261786  29 C  pz              295      0.261786  30 C  pz        
- 
- Vector  214  Occ=0.000000D+00  E= 1.955541D-01  Symmetry=ag
-              MO Center= -6.6D-13,  2.6D-12, -4.6D-13, r^2= 6.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.461393   5 H  s                36      0.461393   6 H  s         
-   830      0.461393  79 H  s               832      0.461393  80 H  s         
-   418     -0.440594  41 H  s               448     -0.440594  44 H  s         
-   168     -0.414688  18 H  s               170     -0.414688  19 H  s         
-   696     -0.414688  66 H  s               698     -0.414688  67 H  s         
- 
- Vector  215  Occ=0.000000D+00  E= 1.983275D-01  Symmetry=b3u
-              MO Center= -9.1D-13,  2.0D-13,  7.8D-14, r^2= 9.6D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.583509   5 H  s                36      0.583509   6 H  s         
-   830     -0.583509  79 H  s               832     -0.583509  80 H  s         
-   168     -0.470439  18 H  s               170     -0.470439  19 H  s         
-   696      0.470439  66 H  s               698      0.470439  67 H  s         
-    70     -0.443986   9 C  s                84     -0.443986  10 C  s         
- 
- Vector  216  Occ=0.000000D+00  E= 1.993938D-01  Symmetry=b2u
-              MO Center=  1.3D-15,  1.5D-12,  6.6D-14, r^2= 8.6D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.508194   5 H  s                36     -0.508194   6 H  s         
-   830      0.508194  79 H  s               832     -0.508194  80 H  s         
-   330      0.485126  33 H  s               332     -0.485126  34 H  s         
-   534      0.485126  51 H  s               536     -0.485126  52 H  s         
-   108      0.448374  12 H  s               110     -0.448374  13 H  s         
- 
- Vector  217  Occ=0.000000D+00  E= 1.995344D-01  Symmetry=b1g
-              MO Center= -1.7D-13,  8.5D-13,  3.4D-15, r^2= 8.7D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.512440   5 H  s                36     -0.512440   6 H  s         
-   830     -0.512440  79 H  s               832      0.512440  80 H  s         
-   330      0.480389  33 H  s               332     -0.480389  34 H  s         
-   534     -0.480389  51 H  s               536      0.480389  52 H  s         
-   108      0.451756  12 H  s               110     -0.451756  13 H  s         
- 
- Vector  218  Occ=0.000000D+00  E= 2.057926D-01  Symmetry=ag
-              MO Center=  2.2D-12, -2.4D-12, -1.9D-13, r^2= 6.7D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   418      0.666072  41 H  s               448      0.666072  44 H  s         
-    34      0.467481   5 H  s                36      0.467481   6 H  s         
-   830      0.467481  79 H  s               832      0.467481  80 H  s         
-   424     -0.425837  42 C  s               438     -0.425837  43 C  s         
-   330     -0.419811  33 H  s               332     -0.419811  34 H  s         
- 
- Vector  219  Occ=0.000000D+00  E= 2.107590D-01  Symmetry=b3g
-              MO Center=  2.4D-09,  4.6D-10,  1.0D-12, r^2= 6.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   281      0.236771  29 C  pz              295     -0.236771  30 C  pz        
-   573      0.236771  55 C  pz              587     -0.236771  56 C  pz        
-   235     -0.213519  24 C  pz              249      0.213519  25 C  pz        
-   619     -0.213519  60 C  pz              633      0.213519  61 C  pz        
-   309     -0.210460  31 C  pz              323      0.210460  32 C  pz        
- 
- Vector  220  Occ=0.000000D+00  E= 2.116979D-01  Symmetry=b3u
-              MO Center=  3.1D-12, -2.2D-15,  2.3D-13, r^2= 6.6D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   330      0.735938  33 H  s               332      0.735938  34 H  s         
-   534     -0.735938  51 H  s               536     -0.735938  52 H  s         
-   279     -0.400114  29 C  px              293     -0.400114  30 C  px        
-   571     -0.400114  55 C  px              585     -0.400114  56 C  px        
-   256      0.392981  26 H  s               258      0.392981  27 H  s         
- 
- Vector  221  Occ=0.000000D+00  E= 2.184294D-01  Symmetry=ag
-              MO Center=  5.0D-13,  1.4D-12,  1.0D-13, r^2= 3.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   418      0.869877  41 H  s               448      0.869877  44 H  s         
-   330      0.524095  33 H  s               332      0.524095  34 H  s         
-   534      0.524095  51 H  s               536      0.524095  52 H  s         
-   424     -0.494817  42 C  s               438     -0.494817  43 C  s         
-   426      0.479417  42 C  py              440     -0.479417  43 C  py        
- 
- Vector  222  Occ=0.000000D+00  E= 2.188169D-01  Symmetry=au
-              MO Center= -2.1D-09,  2.5D-11,  1.2D-14, r^2= 1.1D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    73      0.335149   9 C  pz               87     -0.335149  10 C  pz        
-   781     -0.335149  75 C  pz              795      0.335149  76 C  pz        
-   119     -0.310260  14 C  pz              133      0.310260  15 C  pz        
-   735      0.310260  70 C  pz              749     -0.310260  71 C  pz        
-    45     -0.299580   7 C  pz               59      0.299580   8 C  pz        
- 
- Vector  223  Occ=0.000000D+00  E= 2.226966D-01  Symmetry=b3g
-              MO Center= -6.5D-14,  4.7D-11,  4.6D-13, r^2= 7.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    73      0.270094   9 C  pz               87     -0.270094  10 C  pz        
-   781      0.270094  75 C  pz              795     -0.270094  76 C  pz        
-   119     -0.257711  14 C  pz              133      0.257711  15 C  pz        
-   735     -0.257711  70 C  pz              749      0.257711  71 C  pz        
-    45     -0.234046   7 C  pz               59      0.234046   8 C  pz        
- 
- Vector  224  Occ=0.000000D+00  E= 2.260511D-01  Symmetry=b2u
-              MO Center= -3.9D-13,  1.2D-13, -1.4D-12, r^2= 7.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   418      0.942351  41 H  s               448     -0.942351  44 H  s         
-   426      0.915381  42 C  py              440      0.915381  43 C  py        
-   395     -0.588667  39 C  px              409      0.588667  40 C  px        
-   455      0.588667  45 C  px              469     -0.588667  46 C  px        
-    34     -0.579725   5 H  s                36      0.579725   6 H  s         
- 
- Vector  225  Occ=0.000000D+00  E= 2.278803D-01  Symmetry=b1g
-              MO Center=  4.4D-13,  1.4D-12,  1.9D-14, r^2= 1.0D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.698633   5 H  s                36     -0.698633   6 H  s         
-   830     -0.698633  79 H  s               832      0.698633  80 H  s         
-   330     -0.569861  33 H  s               332      0.569861  34 H  s         
-   534      0.569861  51 H  s               536     -0.569861  52 H  s         
-   256     -0.470315  26 H  s               258      0.470315  27 H  s         
- 
- Vector  226  Occ=0.000000D+00  E= 2.310886D-01  Symmetry=b2u
-              MO Center=  1.9D-13, -3.7D-13,  7.3D-13, r^2= 5.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   418      1.341511  41 H  s               448     -1.341511  44 H  s         
-   426      1.267518  42 C  py              440      1.267518  43 C  py        
-   395     -0.751543  39 C  px              409      0.751543  40 C  px        
-   455      0.751543  45 C  px              469     -0.751543  46 C  px        
-   394     -0.610029  39 C  s               408      0.610029  40 C  s         
- 
- Vector  227  Occ=0.000000D+00  E= 2.343208D-01  Symmetry=b1u
-              MO Center= -1.0D-12, -2.8D-10, -4.5D-14, r^2= 1.0D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.359549   7 C  pz               59      0.359549   8 C  pz        
-   809      0.359549  77 C  pz              823      0.359549  78 C  pz        
-    73     -0.335891   9 C  pz               87     -0.335891  10 C  pz        
-   781     -0.335891  75 C  pz              795     -0.335891  76 C  pz        
-   101     -0.311345  11 N  pz              767     -0.311345  74 N  pz        
- 
- Vector  228  Occ=0.000000D+00  E= 2.343456D-01  Symmetry=b2g
-              MO Center=  1.2D-11, -1.0D-13, -1.8D-13, r^2= 1.0D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.362054   7 C  pz               59      0.362054   8 C  pz        
-   809     -0.362054  77 C  pz              823     -0.362054  78 C  pz        
-    73     -0.338678   9 C  pz               87     -0.338678  10 C  pz        
-   781      0.338678  75 C  pz              795      0.338678  76 C  pz        
-   101     -0.313584  11 N  pz              767      0.313584  74 N  pz        
- 
- Vector  229  Occ=0.000000D+00  E= 2.351938D-01  Symmetry=b3u
-              MO Center=  1.4D-12,  2.5D-14, -1.4D-15, r^2= 1.2D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   108      0.703926  12 H  s               110      0.703926  13 H  s         
-   756     -0.703926  72 H  s               758     -0.703926  73 H  s         
-     2     -0.609526   1 H  s                 4     -0.609526   2 H  s         
-   862      0.609526  83 H  s               864      0.609526  84 H  s         
-   144     -0.538173  16 C  s               158     -0.538173  17 C  s         
- 
- Vector  230  Occ=0.000000D+00  E= 2.355738D-01  Symmetry=ag
-              MO Center= -4.9D-13, -4.1D-12, -1.6D-14, r^2= 1.2D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   108      0.707482  12 H  s               110      0.707482  13 H  s         
-   756      0.707482  72 H  s               758      0.707482  73 H  s         
-     2     -0.601884   1 H  s                 4     -0.601884   2 H  s         
-   862     -0.601884  83 H  s               864     -0.601884  84 H  s         
-   144     -0.549614  16 C  s               158     -0.549614  17 C  s         
- 
- Vector  231  Occ=0.000000D+00  E= 2.367229D-01  Symmetry=b1g
-              MO Center=  8.2D-12, -3.9D-12, -3.2D-14, r^2= 8.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   108      0.682731  12 H  s               110     -0.682731  13 H  s         
-   756     -0.682731  72 H  s               758      0.682731  73 H  s         
-   144     -0.579694  16 C  s               158      0.579694  17 C  s         
-   704      0.579694  68 C  s               718     -0.579694  69 C  s         
-   330     -0.553552  33 H  s               332      0.553552  34 H  s         
- 
- Vector  232  Occ=0.000000D+00  E= 2.367838D-01  Symmetry=b1u
-              MO Center=  2.2D-12, -1.1D-10, -7.7D-14, r^2= 4.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   309     -0.352060  31 C  pz              323     -0.352060  32 C  pz        
-   545     -0.352060  53 C  pz              559     -0.352060  54 C  pz        
-   281      0.337410  29 C  pz              295      0.337410  30 C  pz        
-   573      0.337410  55 C  pz              587      0.337410  56 C  pz        
-   267      0.298052  28 N  pz              601      0.298052  57 N  pz        
- 
- Vector  233  Occ=0.000000D+00  E= 2.372023D-01  Symmetry=b2u
-              MO Center= -1.4D-13, -9.5D-13,  1.1D-13, r^2= 7.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   108      0.658998  12 H  s               110     -0.658998  13 H  s         
-   756      0.658998  72 H  s               758     -0.658998  73 H  s         
-   144     -0.553645  16 C  s               158      0.553645  17 C  s         
-   704     -0.553645  68 C  s               718      0.553645  69 C  s         
-   330     -0.546630  33 H  s               332      0.546630  34 H  s         
- 
- Vector  234  Occ=0.000000D+00  E= 2.372036D-01  Symmetry=b2g
-              MO Center=  1.3D-11,  2.5D-13, -3.7D-13, r^2= 3.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   309     -0.355483  31 C  pz              323     -0.355483  32 C  pz        
-   545      0.355483  53 C  pz              559      0.355483  54 C  pz        
-   281      0.338802  29 C  pz              295      0.338802  30 C  pz        
-   573     -0.338802  55 C  pz              587     -0.338802  56 C  pz        
-   267      0.300476  28 N  pz              601     -0.300476  57 N  pz        
- 
- Vector  235  Occ=0.000000D+00  E= 2.541793D-01  Symmetry=b3u
-              MO Center=  1.8D-12,  8.2D-15,  1.1D-13, r^2= 9.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   256      0.789962  26 H  s               258      0.789962  27 H  s         
-   608     -0.789962  58 H  s               610     -0.789962  59 H  s         
-   204     -0.587606  22 C  s               218     -0.587606  23 C  s         
-   644      0.587606  62 C  s               658      0.587606  63 C  s         
-     2      0.483505   1 H  s                 4      0.483505   2 H  s         
- 
- Vector  236  Occ=0.000000D+00  E= 2.545756D-01  Symmetry=ag
-              MO Center=  1.5D-12,  2.5D-12,  1.0D-13, r^2= 9.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   256      0.777068  26 H  s               258      0.777068  27 H  s         
-   608      0.777068  58 H  s               610      0.777068  59 H  s         
-   204     -0.600610  22 C  s               218     -0.600610  23 C  s         
-   644     -0.600610  62 C  s               658     -0.600610  63 C  s         
-     2      0.487523   1 H  s                 4      0.487523   2 H  s         
- 
- Vector  237  Occ=0.000000D+00  E= 2.603263D-01  Symmetry=au
-              MO Center= -3.3D-10,  1.9D-13,  5.6D-16, r^2= 1.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   341      0.410296  35 C  pz              355     -0.410296  36 C  pz        
-   513     -0.410296  49 C  pz              527      0.410296  50 C  pz        
-   369     -0.264058  37 N  pz              383      0.264058  38 N  pz        
-   485      0.264058  47 N  pz              499     -0.264058  48 N  pz        
-   309     -0.255936  31 C  pz              323      0.255936  32 C  pz        
- 
- Vector  238  Occ=0.000000D+00  E= 2.608586D-01  Symmetry=b2u
-              MO Center=  4.5D-14, -5.1D-13,  1.0D-13, r^2= 1.1D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   256      0.750920  26 H  s               258     -0.750920  27 H  s         
-   608      0.750920  58 H  s               610     -0.750920  59 H  s         
-     2      0.730891   1 H  s                 4     -0.730891   2 H  s         
-   862      0.730891  83 H  s               864     -0.730891  84 H  s         
-    11      0.540649   3 C  px               25     -0.540649   4 C  px        
- 
- Vector  239  Occ=0.000000D+00  E= 2.611463D-01  Symmetry=b1g
-              MO Center= -1.9D-13,  6.0D-13, -3.0D-14, r^2= 1.1D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     2      0.745432   1 H  s                 4     -0.745432   2 H  s         
-   256      0.747545  26 H  s               258     -0.747545  27 H  s         
-   608     -0.747545  58 H  s               610      0.747545  59 H  s         
-   862     -0.745432  83 H  s               864      0.745432  84 H  s         
-    11      0.547273   3 C  px               25     -0.547273   4 C  px        
- 
- Vector  240  Occ=0.000000D+00  E= 2.669795D-01  Symmetry=b3u
-              MO Center= -1.1D-11,  3.1D-15,  3.1D-13, r^2= 1.0D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   108      0.811952  12 H  s               110      0.811952  13 H  s         
-   756     -0.811952  72 H  s               758     -0.811952  73 H  s         
-   256     -0.556966  26 H  s               258     -0.556966  27 H  s         
-   608      0.556966  58 H  s               610      0.556966  59 H  s         
-    10     -0.530964   3 C  s                24     -0.530964   4 C  s         
- 
- Vector  241  Occ=0.000000D+00  E= 2.672692D-01  Symmetry=ag
-              MO Center= -8.2D-12,  1.1D-11,  3.8D-13, r^2= 1.1D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   108      0.802030  12 H  s               110      0.802030  13 H  s         
-   756      0.802030  72 H  s               758      0.802030  73 H  s         
-   256     -0.623547  26 H  s               258     -0.623547  27 H  s         
-   608     -0.623547  58 H  s               610     -0.623547  59 H  s         
-    10     -0.514970   3 C  s                24     -0.514970   4 C  s         
- 
- Vector  242  Occ=0.000000D+00  E= 2.683481D-01  Symmetry=b3u
-              MO Center= -2.9D-12, -1.2D-14, -4.4D-14, r^2= 2.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   366      0.869544  37 N  s               380      0.869544  38 N  s         
-   482     -0.869544  47 N  s               496     -0.869544  48 N  s         
-   232     -0.622729  24 C  s               246     -0.622729  25 C  s         
-   616      0.622729  60 C  s               630      0.622729  61 C  s         
-   339     -0.494436  35 C  px              353     -0.494436  36 C  px        
- 
- Vector  243  Occ=0.000000D+00  E= 2.730483D-01  Symmetry=b2u
-              MO Center= -2.2D-14,  1.0D-12, -3.2D-14, r^2= 1.3D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     2      0.811853   1 H  s                 4     -0.811853   2 H  s         
-   862      0.811853  83 H  s               864     -0.811853  84 H  s         
-    12      0.534233   3 C  py               26      0.534233   4 C  py        
-   840      0.534233  81 C  py              854      0.534233  82 C  py        
-   108      0.529531  12 H  s               110     -0.529531  13 H  s         
- 
- Vector  244  Occ=0.000000D+00  E= 2.731903D-01  Symmetry=b1g
-              MO Center=  4.9D-12,  3.7D-13, -2.1D-14, r^2= 1.3D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     2      0.797985   1 H  s                 4     -0.797985   2 H  s         
-   862     -0.797985  83 H  s               864      0.797985  84 H  s         
-   108      0.541341  12 H  s               110     -0.541341  13 H  s         
-   756     -0.541341  72 H  s               758      0.541341  73 H  s         
-    12      0.532630   3 C  py               26      0.532630   4 C  py        
- 
- Vector  245  Occ=0.000000D+00  E= 2.831019D-01  Symmetry=ag
-              MO Center=  1.7D-12,  4.2D-13,  1.7D-12, r^2= 2.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   366      1.012511  37 N  s               380      1.012511  38 N  s         
-   482      1.012511  47 N  s               496      1.012511  48 N  s         
-   232     -0.772515  24 C  s               246     -0.772515  25 C  s         
-   616     -0.772515  60 C  s               630     -0.772515  61 C  s         
-   418     -0.757072  41 H  s               448     -0.757072  44 H  s         
- 
- Vector  246  Occ=0.000000D+00  E= 2.956191D-01  Symmetry=b1g
-              MO Center= -2.1D-12, -3.1D-12, -1.3D-13, r^2= 4.6D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   232      0.819415  24 C  s               246     -0.819415  25 C  s         
-   616     -0.819415  60 C  s               630      0.819415  61 C  s         
-   394      0.754552  39 C  s               408     -0.754552  40 C  s         
-   454     -0.754552  45 C  s               468      0.754552  46 C  s         
-   116      0.745752  14 C  s               130     -0.745752  15 C  s         
- 
- Vector  247  Occ=0.000000D+00  E= 2.965858D-01  Symmetry=b2u
-              MO Center=  1.9D-14, -6.9D-13,  5.4D-13, r^2= 5.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   116      0.837171  14 C  s               130     -0.837171  15 C  s         
-   732      0.837171  70 C  s               746     -0.837171  71 C  s         
-   232      0.770964  24 C  s               246     -0.770964  25 C  s         
-   616      0.770964  60 C  s               630     -0.770964  61 C  s         
-   306     -0.645707  31 C  s               320      0.645707  32 C  s         
- 
- Vector  248  Occ=0.000000D+00  E= 3.023719D-01  Symmetry=b3g
-              MO Center= -5.0D-15,  5.5D-13, -4.7D-14, r^2= 7.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   397      0.470226  39 C  pz              411     -0.470226  40 C  pz        
-   457      0.470226  45 C  pz              471     -0.470226  46 C  pz        
-   427     -0.464633  42 C  pz              441      0.464633  43 C  pz        
-   393      0.301101  39 C  pz              407     -0.301101  40 C  pz        
-   453      0.301101  45 C  pz              467     -0.301101  46 C  pz        
- 
- Vector  249  Occ=0.000000D+00  E= 3.050450D-01  Symmetry=b3u
-              MO Center= -3.7D-13, -1.5D-13, -1.3D-13, r^2= 8.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      1.092475   7 C  s                56      1.092475   8 C  s         
-   806     -1.092475  77 C  s               820     -1.092475  78 C  s         
-   116     -0.964880  14 C  s               130     -0.964880  15 C  s         
-   732      0.964880  70 C  s               746      0.964880  71 C  s         
-   145     -0.569395  16 C  px              159     -0.569395  17 C  px        
- 
- Vector  250  Occ=0.000000D+00  E= 3.057952D-01  Symmetry=ag
-              MO Center= -1.1D-12,  4.0D-13,  1.5D-12, r^2= 9.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      1.127863   7 C  s                56      1.127863   8 C  s         
-   806      1.127863  77 C  s               820      1.127863  78 C  s         
-   116     -1.030656  14 C  s               130     -1.030656  15 C  s         
-   732     -1.030656  70 C  s               746     -1.030656  71 C  s         
-    72     -0.570070   9 C  py               86      0.570070  10 C  py        
- 
- Vector  251  Occ=0.000000D+00  E= 3.087737D-01  Symmetry=b1g
-              MO Center=  3.5D-12,  6.2D-13,  3.6D-15, r^2= 6.7D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   116      0.917585  14 C  s               130     -0.917585  15 C  s         
-   732     -0.917585  70 C  s               746      0.917585  71 C  s         
-   394     -0.807123  39 C  s               408      0.807123  40 C  s         
-   454      0.807123  45 C  s               468     -0.807123  46 C  s         
-   425     -0.635634  42 C  px              439      0.635634  43 C  px        
- 
- Vector  252  Occ=0.000000D+00  E= 3.117038D-01  Symmetry=b2u
-              MO Center=  1.3D-13, -5.9D-13,  1.1D-14, r^2= 7.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   232      0.850328  24 C  s               246     -0.850328  25 C  s         
-   616      0.850328  60 C  s               630     -0.850328  61 C  s         
-   116     -0.751352  14 C  s               130      0.751352  15 C  s         
-   732     -0.751352  70 C  s               746      0.751352  71 C  s         
-   205     -0.656958  22 C  px              219      0.656958  23 C  px        
- 
- Vector  253  Occ=0.000000D+00  E= 3.131435D-01  Symmetry=b3u
-              MO Center= -1.5D-12, -1.9D-14,  1.6D-13, r^2= 6.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   306      0.758720  31 C  s               320      0.758720  32 C  s         
-   542     -0.758720  53 C  s               556     -0.758720  54 C  s         
-   232     -0.645739  24 C  s               246     -0.645739  25 C  s         
-   616      0.645739  60 C  s               630      0.645739  61 C  s         
-   176      0.538840  20 N  s               190      0.538840  21 N  s         
- 
- Vector  254  Occ=0.000000D+00  E= 3.148925D-01  Symmetry=ag
-              MO Center= -5.4D-13,  1.3D-12,  4.1D-12, r^2= 5.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   306      0.730391  31 C  s               320      0.730391  32 C  s         
-   542      0.730391  53 C  s               556      0.730391  54 C  s         
-   232     -0.557093  24 C  s               246     -0.557093  25 C  s         
-   616     -0.557093  60 C  s               630     -0.557093  61 C  s         
-   366     -0.505054  37 N  s               380     -0.505054  38 N  s         
- 
- Vector  255  Occ=0.000000D+00  E= 3.174123D-01  Symmetry=b1g
-              MO Center=  5.0D-08, -1.6D-09, -1.2D-12, r^2= 5.7D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   425      0.843484  42 C  px              439     -0.843484  43 C  px        
-   232     -0.718583  24 C  s               246      0.718583  25 C  s         
-   616      0.718583  60 C  s               630     -0.718583  61 C  s         
-   394      0.696534  39 C  s               408     -0.696534  40 C  s         
-   454     -0.696534  45 C  s               468      0.696534  46 C  s         
- 
- Vector  256  Occ=0.000000D+00  E= 3.226509D-01  Symmetry=b2u
-              MO Center= -4.7D-08,  3.3D-12,  1.9D-13, r^2= 6.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.590685   7 C  s                56     -0.590685   8 C  s         
-   806      0.590685  77 C  s               820     -0.590685  78 C  s         
-    71      0.560933   9 C  px               85     -0.560933  10 C  px        
-   779     -0.560933  75 C  px              793      0.560933  76 C  px        
-   278     -0.557944  29 C  s               292      0.557944  30 C  s         
- 
- Vector  257  Occ=0.000000D+00  E= 3.346977D-01  Symmetry=b1g
-              MO Center=  9.0D-12,  2.0D-14,  1.4D-13, r^2= 8.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   204      0.712812  22 C  s               218     -0.712812  23 C  s         
-   644     -0.712812  62 C  s               658      0.712812  63 C  s         
-    12      0.708365   3 C  py               26      0.708365   4 C  py        
-   840     -0.708365  81 C  py              854     -0.708365  82 C  py        
-    42      0.659489   7 C  s                56     -0.659489   8 C  s         
- 
- Vector  258  Occ=0.000000D+00  E= 3.351086D-01  Symmetry=b2u
-              MO Center= -2.1D-09, -4.1D-13, -1.3D-13, r^2= 8.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   204      0.717810  22 C  s               218     -0.717810  23 C  s         
-   644      0.717810  62 C  s               658     -0.717810  63 C  s         
-   176     -0.624102  20 N  s               190      0.624102  21 N  s         
-   672     -0.624102  64 N  s               686      0.624102  65 N  s         
-   338      0.592171  35 C  s               352     -0.592171  36 C  s         
- 
- Vector  259  Occ=0.000000D+00  E= 3.352195D-01  Symmetry=ag
-              MO Center=  2.2D-12, -9.3D-13, -4.7D-13, r^2= 4.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   424      0.800622  42 C  s               438      0.800622  43 C  s         
-   394     -0.581138  39 C  s               408     -0.581138  40 C  s         
-   454     -0.581138  45 C  s               468     -0.581138  46 C  s         
-   338     -0.547644  35 C  s               352     -0.547644  36 C  s         
-   510     -0.547644  49 C  s               524     -0.547644  50 C  s         
- 
- Vector  260  Occ=0.000000D+00  E= 3.400934D-01  Symmetry=b3u
-              MO Center=  4.8D-13, -1.2D-10,  3.4D-14, r^2= 7.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    70      0.645770   9 C  s                84      0.645770  10 C  s         
-   778     -0.645770  75 C  s               792     -0.645770  76 C  s         
-   116     -0.630310  14 C  s               130     -0.630310  15 C  s         
-   732      0.630310  70 C  s               746      0.630310  71 C  s         
-   232     -0.534747  24 C  s               246     -0.534747  25 C  s         
- 
- Vector  261  Occ=0.000000D+00  E= 3.466735D-01  Symmetry=ag
-              MO Center=  1.6D-14,  2.8D-12,  5.2D-15, r^2= 9.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    98      0.873063  11 N  s               764      0.873063  74 N  s         
-   116      0.672214  14 C  s               130      0.672214  15 C  s         
-   732      0.672214  70 C  s               746      0.672214  71 C  s         
-    70     -0.583637   9 C  s                84     -0.583637  10 C  s         
-   778     -0.583637  75 C  s               792     -0.583637  76 C  s         
- 
- Vector  262  Occ=0.000000D+00  E= 3.483165D-01  Symmetry=b1g
-              MO Center=  4.8D-12, -9.5D-14,  2.4D-13, r^2= 4.6D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   425      1.101289  42 C  px              439     -1.101289  43 C  px        
-   394      0.813532  39 C  s               408     -0.813532  40 C  s         
-   454     -0.813532  45 C  s               468      0.813532  46 C  s         
-   395      0.635461  39 C  px              409     -0.635461  40 C  px        
-   455      0.635461  45 C  px              469     -0.635461  46 C  px        
- 
- Vector  263  Occ=0.000000D+00  E= 3.502190D-01  Symmetry=b3u
-              MO Center=  3.0D-09,  9.3D-10, -2.2D-13, r^2= 6.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   264     -0.857001  28 N  s               598      0.857001  57 N  s         
-    98      0.813182  11 N  s               764     -0.813182  74 N  s         
-   307     -0.528234  31 C  px              321     -0.528234  32 C  px        
-   543     -0.528234  53 C  px              557     -0.528234  54 C  px        
-   330     -0.489672  33 H  s               332     -0.489672  34 H  s         
- 
- Vector  264  Occ=0.000000D+00  E= 3.611625D-01  Symmetry=b2u
-              MO Center= -2.0D-09,  1.5D-12,  4.5D-13, r^2= 4.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   338      1.015322  35 C  s               352     -1.015322  36 C  s         
-   510      1.015322  49 C  s               524     -1.015322  50 C  s         
-   232     -0.621675  24 C  s               246      0.621675  25 C  s         
-   616     -0.621675  60 C  s               630      0.621675  61 C  s         
-   396     -0.600851  39 C  py              410     -0.600851  40 C  py        
- 
- Vector  265  Occ=0.000000D+00  E= 3.654442D-01  Symmetry=b3u
-              MO Center= -2.4D-12,  1.3D-09,  1.5D-13, r^2= 9.6D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      1.017877   7 C  s                56      1.017877   8 C  s         
-   806     -1.017877  77 C  s               820     -1.017877  78 C  s         
-   232     -0.861771  24 C  s               246     -0.861771  25 C  s         
-   616      0.861771  60 C  s               630      0.861771  61 C  s         
-   116     -0.734979  14 C  s               130     -0.734979  15 C  s         
- 
- Vector  266  Occ=0.000000D+00  E= 3.668823D-01  Symmetry=ag
-              MO Center= -2.6D-09, -5.9D-12, -2.8D-12, r^2= 1.0D+02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      1.018440   7 C  s                56      1.018440   8 C  s         
-   806      1.018440  77 C  s               820      1.018440  78 C  s         
-   232     -0.890185  24 C  s               246     -0.890185  25 C  s         
-   616     -0.890185  60 C  s               630     -0.890185  61 C  s         
-   116     -0.727806  14 C  s               130     -0.727806  15 C  s         
- 
- Vector  267  Occ=0.000000D+00  E= 3.695192D-01  Symmetry=b2u
-              MO Center=  1.5D-09,  5.8D-12, -3.9D-14, r^2= 8.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   117      0.706386  14 C  px              131     -0.706386  15 C  px        
-   733     -0.706386  70 C  px              747      0.706386  71 C  px        
-   176     -0.650719  20 N  s               190      0.650719  21 N  s         
-   672     -0.650719  64 N  s               686      0.650719  65 N  s         
-    12      0.618178   3 C  py               26      0.618178   4 C  py        
- 
- Vector  268  Occ=0.000000D+00  E= 3.709402D-01  Symmetry=b1g
-              MO Center=  5.0D-13,  1.1D-11,  6.1D-14, r^2= 6.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   168      0.708616  18 H  s               170     -0.708616  19 H  s         
-   696     -0.708616  66 H  s               698      0.708616  67 H  s         
-   425      0.625623  42 C  px              439     -0.625623  43 C  px        
-   279     -0.492573  29 C  px              293      0.492573  30 C  px        
-   571     -0.492573  55 C  px              585      0.492573  56 C  px        
- 
- Vector  269  Occ=0.000000D+00  E= 3.811504D-01  Symmetry=b1g
-              MO Center=  2.7D-12, -5.3D-10,  1.6D-13, r^2= 7.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   232      1.032934  24 C  s               246     -1.032934  25 C  s         
-   616     -1.032934  60 C  s               630      1.032934  61 C  s         
-   204     -0.611411  22 C  s               218      0.611411  23 C  s         
-   308      0.612541  31 C  py              322      0.612541  32 C  py        
-   544     -0.612541  53 C  py              558     -0.612541  54 C  py        
- 
- Vector  270  Occ=0.000000D+00  E= 3.946982D-01  Symmetry=ag
-              MO Center= -6.0D-10,  6.3D-13, -4.3D-13, r^2= 5.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   264      1.787807  28 N  s               598      1.787807  57 N  s         
-   308     -1.134598  31 C  py              322      1.134598  32 C  py        
-   544     -1.134598  53 C  py              558      1.134598  54 C  py        
-    98     -0.934550  11 N  s               764     -0.934550  74 N  s         
-   306     -0.871433  31 C  s               320     -0.871433  32 C  s         
- 
- Vector  271  Occ=0.000000D+00  E= 3.958030D-01  Symmetry=b3u
-              MO Center=  1.3D-11,  5.4D-10, -1.8D-14, r^2= 5.7D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   394      1.058391  39 C  s               408      1.058391  40 C  s         
-   454     -1.058391  45 C  s               468     -1.058391  46 C  s         
-   425      0.919243  42 C  px              439      0.919243  43 C  px        
-    98     -0.891311  11 N  s               764      0.891311  74 N  s         
-   264      0.859149  28 N  s               598     -0.859149  57 N  s         
- 
- Vector  272  Occ=0.000000D+00  E= 3.971128D-01  Symmetry=b2u
-              MO Center= -1.6D-10,  2.2D-13, -8.7D-14, r^2= 6.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   116      1.008694  14 C  s               130     -1.008694  15 C  s         
-   732      1.008694  70 C  s               746     -1.008694  71 C  s         
-   338      0.896658  35 C  s               352     -0.896658  36 C  s         
-   510      0.896658  49 C  s               524     -0.896658  50 C  s         
-   144     -0.804154  16 C  s               158      0.804154  17 C  s         
- 
- Vector  273  Occ=0.000000D+00  E= 4.040966D-01  Symmetry=b3u
-              MO Center= -3.0D-12, -4.5D-11, -2.9D-13, r^2= 5.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   264      1.962582  28 N  s               598     -1.962582  57 N  s         
-   306     -1.023000  31 C  s               320     -1.023000  32 C  s         
-   542      1.023000  53 C  s               556      1.023000  54 C  s         
-   308     -0.990519  31 C  py              322      0.990519  32 C  py        
-   544      0.990519  53 C  py              558     -0.990519  54 C  py        
- 
- Vector  274  Occ=0.000000D+00  E= 4.043870D-01  Symmetry=ag
-              MO Center= -4.2D-10, -1.1D-13, -6.6D-14, r^2= 7.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   264      1.660742  28 N  s               598      1.660742  57 N  s         
-    98      1.076554  11 N  s               764      1.076554  74 N  s         
-    42     -1.018024   7 C  s                56     -1.018024   8 C  s         
-   806     -1.018024  77 C  s               820     -1.018024  78 C  s         
-   232     -1.006594  24 C  s               246     -1.006594  25 C  s         
- 
- Vector  275  Occ=0.000000D+00  E= 4.084575D-01  Symmetry=b1g
-              MO Center= -4.7D-13, -6.2D-10, -1.4D-14, r^2= 7.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   144     -1.079439  16 C  s               158      1.079439  17 C  s         
-   704      1.079439  68 C  s               718     -1.079439  69 C  s         
-   116      1.060608  14 C  s               130     -1.060608  15 C  s         
-   732     -1.060608  70 C  s               746      1.060608  71 C  s         
-   338      0.974603  35 C  s               352     -0.974603  36 C  s         
- 
- Vector  276  Occ=0.000000D+00  E= 4.105239D-01  Symmetry=b3u
-              MO Center= -1.0D-11, -5.8D-11,  1.5D-13, r^2= 3.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   425      1.336540  42 C  px              439      1.336540  43 C  px        
-   394      1.195527  39 C  s               408      1.195527  40 C  s         
-   454     -1.195527  45 C  s               468     -1.195527  46 C  s         
-   366     -0.960139  37 N  s               380     -0.960139  38 N  s         
-   482      0.960139  47 N  s               496      0.960139  48 N  s         
- 
- Vector  277  Occ=0.000000D+00  E= 4.185553D-01  Symmetry=ag
-              MO Center= -4.3D-11,  1.2D-12, -2.5D-13, r^2= 3.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   426      1.007065  42 C  py              440     -1.007065  43 C  py        
-   424      0.803851  42 C  s               438      0.803851  43 C  s         
-   395     -0.756081  39 C  px              409     -0.756081  40 C  px        
-   455      0.756081  45 C  px              469      0.756081  46 C  px        
-   418      0.724785  41 H  s               448      0.724785  44 H  s         
- 
- Vector  278  Occ=0.000000D+00  E= 4.189925D-01  Symmetry=b2u
-              MO Center= -2.8D-11,  3.0D-12,  6.7D-13, r^2= 5.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   339      1.229075  35 C  px              353     -1.229075  36 C  px        
-   366     -1.232561  37 N  s               380      1.232561  38 N  s         
-   482     -1.232561  47 N  s               496      1.232561  48 N  s         
-   511     -1.229075  49 C  px              525      1.229075  50 C  px        
-   204     -1.015390  22 C  s               218      1.015390  23 C  s         
- 
- Vector  279  Occ=0.000000D+00  E= 4.350086D-01  Symmetry=b3u
-              MO Center= -1.3D-12, -2.7D-10, -1.4D-13, r^2= 5.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   264      1.419554  28 N  s               598     -1.419554  57 N  s         
-   308     -1.354957  31 C  py              322      1.354957  32 C  py        
-   544      1.354957  53 C  py              558     -1.354957  54 C  py        
-   233     -1.153633  24 C  px              247     -1.153633  25 C  px        
-   617     -1.153633  60 C  px              631     -1.153633  61 C  px        
- 
- Vector  280  Occ=0.000000D+00  E= 4.376086D-01  Symmetry=b1g
-              MO Center=  6.3D-13,  3.3D-11,  7.2D-14, r^2= 3.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   366      1.953625  37 N  s               380     -1.953625  38 N  s         
-   482     -1.953625  47 N  s               496      1.953625  48 N  s         
-   339     -1.619869  35 C  px              353      1.619869  36 C  px        
-   511     -1.619869  49 C  px              525      1.619869  50 C  px        
-   278     -1.173278  29 C  s               292      1.173278  30 C  s         
- 
- Vector  281  Occ=0.000000D+00  E= 4.398320D-01  Symmetry=b2u
-              MO Center=  1.2D-10, -1.7D-12,  1.4D-13, r^2= 3.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   424      1.326759  42 C  s               438     -1.326759  43 C  s         
-   278      1.175898  29 C  s               292     -1.175898  30 C  s         
-   570      1.175898  55 C  s               584     -1.175898  56 C  s         
-   366     -1.136483  37 N  s               380      1.136483  38 N  s         
-   482     -1.136483  47 N  s               496      1.136483  48 N  s         
- 
- Vector  282  Occ=0.000000D+00  E= 4.481973D-01  Symmetry=ag
-              MO Center=  3.6D-12, -2.4D-13, -9.3D-14, r^2= 5.7D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   233      1.029597  24 C  px              247      1.029597  25 C  px        
-   617     -1.029597  60 C  px              631     -1.029597  61 C  px        
-   308      0.883113  31 C  py              322     -0.883113  32 C  py        
-   544      0.883113  53 C  py              558     -0.883113  54 C  py        
-   117      0.849987  14 C  px              131      0.849987  15 C  px        
- 
- Vector  283  Occ=0.000000D+00  E= 4.615848D-01  Symmetry=b2u
-              MO Center= -1.5D-10, -2.6D-13,  2.1D-13, r^2= 3.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   424      1.777386  42 C  s               438     -1.777386  43 C  s         
-   339      1.380212  35 C  px              353     -1.380212  36 C  px        
-   511     -1.380212  49 C  px              525      1.380212  50 C  px        
-   366     -1.317835  37 N  s               380      1.317835  38 N  s         
-   482     -1.317835  47 N  s               496      1.317835  48 N  s         
- 
- Vector  284  Occ=0.000000D+00  E= 4.666027D-01  Symmetry=b3u
-              MO Center=  3.9D-13, -7.9D-11, -1.1D-13, r^2= 4.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   394      1.694116  39 C  s               408      1.694116  40 C  s         
-   454     -1.694116  45 C  s               468     -1.694116  46 C  s         
-   425      1.358974  42 C  px              439      1.358974  43 C  px        
-   338     -0.785444  35 C  s               352     -0.785444  36 C  s         
-   510      0.785444  49 C  s               524      0.785444  50 C  s         
- 
- Vector  285  Occ=0.000000D+00  E= 4.700837D-01  Symmetry=b1g
-              MO Center= -2.4D-12, -9.7D-12, -1.5D-13, r^2= 5.5D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   339      1.089902  35 C  px              353     -1.089902  36 C  px        
-   511      1.089902  49 C  px              525     -1.089902  50 C  px        
-   233      0.930893  24 C  px              247     -0.930893  25 C  px        
-   617      0.930893  60 C  px              631     -0.930893  61 C  px        
-   366     -0.921942  37 N  s               380      0.921942  38 N  s         
- 
- Vector  286  Occ=0.000000D+00  E= 4.767596D-01  Symmetry=ag
-              MO Center=  1.5D-10, -1.8D-12, -3.2D-14, r^2= 6.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    70      1.063142   9 C  s                84      1.063142  10 C  s         
-   778      1.063142  75 C  s               792      1.063142  76 C  s         
-   424      0.945659  42 C  s               438      0.945659  43 C  s         
-   306     -0.903019  31 C  s               320     -0.903019  32 C  s         
-   542     -0.903019  53 C  s               556     -0.903019  54 C  s         
- 
- Vector  287  Occ=0.000000D+00  E= 4.825310D-01  Symmetry=b2u
-              MO Center=  3.3D-11, -2.4D-13, -2.4D-13, r^2= 5.7D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   366      1.613667  37 N  s               380     -1.613667  38 N  s         
-   482      1.613667  47 N  s               496     -1.613667  48 N  s         
-   424     -1.409127  42 C  s               438      1.409127  43 C  s         
-   306     -1.339174  31 C  s               320      1.339174  32 C  s         
-   542     -1.339174  53 C  s               556      1.339174  54 C  s         
- 
- Vector  288  Occ=0.000000D+00  E= 4.832786D-01  Symmetry=b1g
-              MO Center=  2.6D-12, -5.3D-11,  8.6D-14, r^2= 5.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   338     -1.148617  35 C  s               352      1.148617  36 C  s         
-   510      1.148617  49 C  s               524     -1.148617  50 C  s         
-   306     -1.074338  31 C  s               320      1.074338  32 C  s         
-   542      1.074338  53 C  s               556     -1.074338  54 C  s         
-    70      1.058975   9 C  s                84     -1.058975  10 C  s         
- 
- Vector  289  Occ=0.000000D+00  E= 4.850569D-01  Symmetry=b3u
-              MO Center= -3.4D-12,  1.2D-10,  1.0D-13, r^2= 8.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    70      1.325292   9 C  s                84      1.325292  10 C  s         
-   778     -1.325292  75 C  s               792     -1.325292  76 C  s         
-   394     -1.114256  39 C  s               408     -1.114256  40 C  s         
-   454      1.114256  45 C  s               468      1.114256  46 C  s         
-   117      0.977179  14 C  px              131      0.977179  15 C  px        
- 
- Vector  290  Occ=0.000000D+00  E= 4.850710D-01  Symmetry=ag
-              MO Center=  3.9D-10, -4.8D-12,  2.5D-13, r^2= 5.4D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   424      1.137829  42 C  s               438      1.137829  43 C  s         
-   116      0.884619  14 C  s               130      0.884619  15 C  s         
-   732      0.884619  70 C  s               746      0.884619  71 C  s         
-    70     -0.852979   9 C  s                84     -0.852979  10 C  s         
-   778     -0.852979  75 C  s               792     -0.852979  76 C  s         
- 
- Vector  291  Occ=0.000000D+00  E= 4.993360D-01  Symmetry=b1g
-              MO Center= -7.4D-12,  4.8D-10,  2.1D-14, r^2= 3.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   425      1.074966  42 C  px              439     -1.074966  43 C  px        
-   395      1.050126  39 C  px              409     -1.050126  40 C  px        
-   455      1.050126  45 C  px              469     -1.050126  46 C  px        
-   306     -0.915784  31 C  s               320      0.915784  32 C  s         
-   542      0.915784  53 C  s               556     -0.915784  54 C  s         
- 
- Vector  292  Occ=0.000000D+00  E= 4.995660D-01  Symmetry=b3u
-              MO Center=  8.1D-12, -9.9D-12, -3.2D-13, r^2= 7.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   278      1.657966  29 C  s               292      1.657966  30 C  s         
-   570     -1.657966  55 C  s               584     -1.657966  56 C  s         
-   308      1.293685  31 C  py              322     -1.293685  32 C  py        
-   544     -1.293685  53 C  py              558      1.293685  54 C  py        
-    98     -1.272382  11 N  s               764      1.272382  74 N  s         
- 
- Vector  293  Occ=0.000000D+00  E= 5.032717D-01  Symmetry=b2u
-              MO Center=  3.2D-11, -3.9D-13, -2.2D-15, r^2= 3.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   338      1.145628  35 C  s               352     -1.145628  36 C  s         
-   510      1.145628  49 C  s               524     -1.145628  50 C  s         
-    10      0.857916   3 C  s                24     -0.857916   4 C  s         
-   838      0.857916  81 C  s               852     -0.857916  82 C  s         
-   233     -0.816869  24 C  px              247      0.816869  25 C  px        
- 
+   200     -0.118067  22 C  s               214     -0.118067  23 C  s         
+
+ Vector   80  Occ=2.000000D+00  E=-8.996556D-01  Symmetry=b2u
+              MO Center=  1.8D-11,  3.7D-16,  1.7D-23, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   176      0.141178  20 N  s               190     -0.141178  21 N  s         
+   672      0.141178  64 N  s               686     -0.141178  65 N  s         
+   172      0.116592  20 N  s               186     -0.116592  21 N  s         
+   668      0.116592  64 N  s               682     -0.116592  65 N  s         
+   140     -0.113331  16 C  s               154      0.113331  17 C  s         
+
+ Vector   81  Occ=2.000000D+00  E=-8.990336D-01  Symmetry=b1g
+              MO Center= -3.6D-10,  2.6D-16, -1.3D-22, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   176      0.139334  20 N  s               190     -0.139334  21 N  s         
+   672     -0.139334  64 N  s               686      0.139334  65 N  s         
+   172      0.114825  20 N  s               186     -0.114825  21 N  s         
+   668     -0.114825  64 N  s               682      0.114825  65 N  s         
+   140     -0.098709  16 C  s               154      0.098709  17 C  s         
+
+ Vector   82  Occ=2.000000D+00  E=-8.826966D-01  Symmetry=b3u
+              MO Center= -2.5D-09, -2.4D-11,  4.4D-13, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   390      0.143968  39 C  s               404      0.143968  40 C  s         
+   450     -0.143968  45 C  s               464     -0.143968  46 C  s         
+   264      0.136336  28 N  s               598     -0.136336  57 N  s         
+   334     -0.134411  35 C  s               348     -0.134411  36 C  s         
+   506      0.134411  49 C  s               520      0.134411  50 C  s         
+
+ Vector   83  Occ=2.000000D+00  E=-8.717221D-01  Symmetry=b2u
+              MO Center=  6.7D-12,  1.1D-14, -6.2D-25, r^2= 1.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   420      0.204173  42 C  s               434     -0.204173  43 C  s         
+   424      0.171613  42 C  s               438     -0.171613  43 C  s         
+   419     -0.108842  42 C  s               433      0.108842  43 C  s         
+   390      0.095402  39 C  s               404     -0.095402  40 C  s         
+   450      0.095402  45 C  s               464     -0.095402  46 C  s         
+
+ Vector   84  Occ=2.000000D+00  E=-8.649652D-01  Symmetry=ag
+              MO Center= -4.3D-11, -1.9D-11, -2.2D-23, r^2= 1.3D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.178427   3 C  s                20      0.178427   4 C  s         
+   834      0.178427  81 C  s               848      0.178427  82 C  s         
+    98     -0.176364  11 N  s               764     -0.176364  74 N  s         
+    94     -0.158168  11 N  s               760     -0.158168  74 N  s         
+    10      0.143413   3 C  s                24      0.143413   4 C  s         
+
+ Vector   85  Occ=2.000000D+00  E=-8.649432D-01  Symmetry=b3u
+              MO Center=  1.1D-15, -6.5D-14,  2.6D-26, r^2= 1.3D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.178320   3 C  s                20      0.178320   4 C  s         
+   834     -0.178320  81 C  s               848     -0.178320  82 C  s         
+    98     -0.176671  11 N  s               764      0.176671  74 N  s         
+    94     -0.158394  11 N  s               760      0.158394  74 N  s         
+    10      0.143381   3 C  s                24      0.143381   4 C  s         
+
+ Vector   86  Occ=2.000000D+00  E=-8.553066D-01  Symmetry=ag
+              MO Center=  3.7D-11, -2.3D-10,  1.3D-23, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    66      0.121435   9 C  s                80      0.121435  10 C  s         
+   774      0.121435  75 C  s               788      0.121435  76 C  s         
+   274      0.120767  29 C  s               288      0.120767  30 C  s         
+   566      0.120767  55 C  s               580      0.120767  56 C  s         
+    70      0.082105   9 C  s                84      0.082105  10 C  s         
+
+ Vector   87  Occ=2.000000D+00  E=-8.550338D-01  Symmetry=b3u
+              MO Center= -2.0D-15, -1.2D-12,  4.9D-23, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    66      0.122784   9 C  s                80      0.122784  10 C  s         
+   774     -0.122784  75 C  s               788     -0.122784  76 C  s         
+   274      0.120104  29 C  s               288      0.120104  30 C  s         
+   566     -0.120104  55 C  s               580     -0.120104  56 C  s         
+    70      0.083339   9 C  s                84      0.083339  10 C  s         
+
+ Vector   88  Occ=2.000000D+00  E=-8.350109D-01  Symmetry=b1g
+              MO Center=  6.1D-09, -6.4D-11, -5.7D-14, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   228      0.094862  24 C  s               242     -0.094862  25 C  s         
+   612     -0.094862  60 C  s               626      0.094862  61 C  s         
+    38      0.093218   7 C  s                52     -0.093218   8 C  s         
+   802     -0.093218  77 C  s               816      0.093218  78 C  s         
+   302     -0.090315  31 C  s               316      0.090315  32 C  s         
+
+ Vector   89  Occ=2.000000D+00  E=-8.284144D-01  Symmetry=b2u
+              MO Center= -6.0D-09,  6.8D-17, -7.9D-24, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   302     -0.095514  31 C  s               316      0.095514  32 C  s         
+   538     -0.095514  53 C  s               552      0.095514  54 C  s         
+    38      0.093479   7 C  s                52     -0.093479   8 C  s         
+   802      0.093479  77 C  s               816     -0.093479  78 C  s         
+   112     -0.088073  14 C  s               126      0.088073  15 C  s         
+
+ Vector   90  Occ=2.000000D+00  E=-8.276230D-01  Symmetry=ag
+              MO Center=  2.6D-09, -9.6D-12, -1.2D-22, r^2= 1.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      0.166043  28 N  s               598      0.166043  57 N  s         
+   260      0.147421  28 N  s               594      0.147421  57 N  s         
+   334     -0.126311  35 C  s               348     -0.126311  36 C  s         
+   506     -0.126311  49 C  s               520     -0.126311  50 C  s         
+   338     -0.118146  35 C  s               352     -0.118146  36 C  s         
+
+ Vector   91  Occ=2.000000D+00  E=-7.798875D-01  Symmetry=b1g
+              MO Center= -8.2D-12,  1.0D-11, -2.6D-25, r^2= 4.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   363      0.121844  37 N  px              377     -0.121844  38 N  px        
+   479      0.121844  47 N  px              493     -0.121844  48 N  px        
+   421     -0.097709  42 C  px              435      0.097709  43 C  px        
+   390      0.094929  39 C  s               404     -0.094929  40 C  s         
+   450     -0.094929  45 C  s               464      0.094929  46 C  s         
+
+ Vector   92  Occ=2.000000D+00  E=-7.763458D-01  Symmetry=b3u
+              MO Center= -1.0D-15,  8.2D-11, -9.7D-24, r^2= 2.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      0.144038  28 N  s               598     -0.144038  57 N  s         
+   366      0.121259  37 N  s               380      0.121259  38 N  s         
+   482     -0.121259  47 N  s               496     -0.121259  48 N  s         
+   260      0.118977  28 N  s               594     -0.118977  57 N  s         
+   390     -0.116944  39 C  s               404     -0.116944  40 C  s         
+
+ Vector   93  Occ=2.000000D+00  E=-7.734067D-01  Symmetry=ag
+              MO Center= -2.3D-12, -8.2D-13, -4.5D-24, r^2= 6.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    66     -0.080101   9 C  s                80     -0.080101  10 C  s         
+   774     -0.080101  75 C  s               788     -0.080101  76 C  s         
+   304     -0.079399  31 C  py              318      0.079399  32 C  py        
+   540     -0.079399  53 C  py              554      0.079399  54 C  py        
+   228     -0.078687  24 C  s               242     -0.078687  25 C  s         
+
+ Vector   94  Occ=2.000000D+00  E=-7.730586D-01  Symmetry=b3u
+              MO Center=  1.6D-15,  2.9D-11,  8.3D-25, r^2= 6.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   336      0.086705  35 C  py              350     -0.086705  36 C  py        
+   508     -0.086705  49 C  py              522      0.086705  50 C  py        
+    66      0.075235   9 C  s                80      0.075235  10 C  s         
+   228      0.075382  24 C  s               242      0.075382  25 C  s         
+   612     -0.075382  60 C  s               626     -0.075382  61 C  s         
+
+ Vector   95  Occ=2.000000D+00  E=-7.624811D-01  Symmetry=b2u
+              MO Center=  2.1D-10,  3.7D-16, -5.0D-24, r^2= 7.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   302      0.080855  31 C  s               316     -0.080855  32 C  s         
+   538      0.080855  53 C  s               552     -0.080855  54 C  s         
+    38      0.080169   7 C  s                52     -0.080169   8 C  s         
+   802      0.080169  77 C  s               816     -0.080169  78 C  s         
+   229     -0.075209  24 C  px              243      0.075209  25 C  px        
+
+ Vector   96  Occ=2.000000D+00  E=-7.466283D-01  Symmetry=b1g
+              MO Center= -8.0D-12, -1.2D-11, -4.2D-27, r^2= 5.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   262      0.103846  28 N  py              596     -0.103846  57 N  py        
+   363     -0.100792  37 N  px              377      0.100792  38 N  px        
+   479     -0.100792  47 N  px              493      0.100792  48 N  px        
+   421      0.095572  42 C  px              435     -0.095572  43 C  px        
+   302     -0.085633  31 C  s               316      0.085633  32 C  s         
+
+ Vector   97  Occ=2.000000D+00  E=-7.298483D-01  Symmetry=ag
+              MO Center= -5.6D-11, -6.1D-12,  4.3D-24, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   392      0.174939  39 C  py              406     -0.174939  40 C  py        
+   452      0.174939  45 C  py              466     -0.174939  46 C  py        
+   420     -0.159728  42 C  s               434     -0.159728  43 C  s         
+   424     -0.119483  42 C  s               438     -0.119483  43 C  s         
+   417     -0.100723  41 H  s               447     -0.100723  44 H  s         
+
+ Vector   98  Occ=2.000000D+00  E=-7.105596D-01  Symmetry=ag
+              MO Center= -1.4D-12, -4.9D-12, -9.0D-24, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   174      0.160586  20 N  py              188     -0.160586  21 N  py        
+   670      0.160586  64 N  py              684     -0.160586  65 N  py        
+   167      0.094998  18 H  s               169      0.094998  19 H  s         
+   695      0.094998  66 H  s               697      0.094998  67 H  s         
+   142     -0.079443  16 C  py              156      0.079443  17 C  py        
+
+ Vector   99  Occ=2.000000D+00  E=-7.101534D-01  Symmetry=b3u
+              MO Center=  1.6D-15, -5.4D-13, -1.7D-25, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   174      0.158777  20 N  py              188     -0.158777  21 N  py        
+   670     -0.158777  64 N  py              684      0.158777  65 N  py        
+   167      0.094449  18 H  s               169      0.094449  19 H  s         
+   695     -0.094449  66 H  s               697     -0.094449  67 H  s         
+   142     -0.080140  16 C  py              156      0.080140  17 C  py        
+
+ Vector  100  Occ=2.000000D+00  E=-7.067379D-01  Symmetry=b2u
+              MO Center= -3.5D-12,  1.8D-15, -5.2D-25, r^2= 6.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   140     -0.091128  16 C  s               154      0.091128  17 C  s         
+   230     -0.090978  24 C  py              244     -0.090978  25 C  py        
+   614     -0.090978  60 C  py              628     -0.090978  61 C  py        
+   700     -0.091128  68 C  s               714      0.091128  69 C  s         
+   424      0.085241  42 C  s               438     -0.085241  43 C  s         
+
+ Vector  101  Occ=2.000000D+00  E=-7.025622D-01  Symmetry=b1g
+              MO Center=  9.7D-13,  4.9D-12, -8.0D-24, r^2= 8.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   174      0.121710  20 N  py              188      0.121710  21 N  py        
+   670     -0.121710  64 N  py              684     -0.121710  65 N  py        
+   200      0.102306  22 C  s               214     -0.102306  23 C  s         
+   640     -0.102306  62 C  s               654      0.102306  63 C  s         
+   204      0.086208  22 C  s               218     -0.086208  23 C  s         
+
+ Vector  102  Occ=2.000000D+00  E=-7.017101D-01  Symmetry=b2u
+              MO Center= -6.7D-12,  3.6D-16,  4.7D-24, r^2= 7.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   174      0.161891  20 N  py              188      0.161891  21 N  py        
+   670      0.161891  64 N  py              684      0.161891  65 N  py        
+   178      0.096595  20 N  py              192      0.096595  21 N  py        
+   674      0.096595  64 N  py              688      0.096595  65 N  py        
+   167      0.088651  18 H  s               169     -0.088651  19 H  s         
+
+ Vector  103  Occ=2.000000D+00  E=-6.952353D-01  Symmetry=b3u
+              MO Center=  1.1D-16, -1.3D-11,  8.5D-25, r^2= 6.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   173      0.112231  20 N  px              187      0.112231  21 N  px        
+   669      0.112231  64 N  px              683      0.112231  65 N  px        
+   230      0.093967  24 C  py              244     -0.093967  25 C  py        
+   614     -0.093967  60 C  py              628      0.093967  61 C  py        
+   114     -0.090154  14 C  py              128      0.090154  15 C  py        
+
+ Vector  104  Occ=2.000000D+00  E=-6.951394D-01  Symmetry=b1g
+              MO Center=  6.8D-12, -1.6D-13,  2.0D-22, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   174      0.122171  20 N  py              188      0.122171  21 N  py        
+   670     -0.122171  64 N  py              684     -0.122171  65 N  py        
+   173      0.098047  20 N  px              187     -0.098047  21 N  px        
+   669      0.098047  64 N  px              683     -0.098047  65 N  px        
+   140      0.094497  16 C  s               154     -0.094497  17 C  s         
+
+ Vector  105  Occ=2.000000D+00  E=-6.926195D-01  Symmetry=ag
+              MO Center= -6.5D-12,  1.5D-12,  8.7D-25, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   173      0.146821  20 N  px              187      0.146821  21 N  px        
+   669     -0.146821  64 N  px              683     -0.146821  65 N  px        
+   230      0.108881  24 C  py              244     -0.108881  25 C  py        
+   614      0.108881  60 C  py              628     -0.108881  61 C  py        
+   114     -0.105199  14 C  py              128      0.105199  15 C  py        
+
+ Vector  106  Occ=2.000000D+00  E=-6.883318D-01  Symmetry=b3u
+              MO Center= -1.3D-08, -1.0D-09, -2.0D-13, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   229      0.101229  24 C  px              243      0.101229  25 C  px        
+   613      0.101229  60 C  px              627      0.101229  61 C  px        
+    67      0.089642   9 C  px               81      0.089642  10 C  px        
+   775      0.089642  75 C  px              789      0.089642  76 C  px        
+   173     -0.088884  20 N  px              187     -0.088884  21 N  px        
+
+ Vector  107  Occ=2.000000D+00  E=-6.870127D-01  Symmetry=b2u
+              MO Center=  4.9D-13,  1.0D-16,  8.8D-25, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      0.138900  29 C  s               292     -0.138900  30 C  s         
+   570      0.138900  55 C  s               584     -0.138900  56 C  s         
+   173     -0.134911  20 N  px              187      0.134911  21 N  px        
+   669      0.134911  64 N  px              683     -0.134911  65 N  px        
+    70     -0.124610   9 C  s                84      0.124610  10 C  s         
+
+ Vector  108  Occ=2.000000D+00  E=-6.857235D-01  Symmetry=b1g
+              MO Center=  1.9D-11,  8.9D-10, -1.6D-22, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      0.144863  29 C  s               292     -0.144863  30 C  s         
+   570     -0.144863  55 C  s               584      0.144863  56 C  s         
+   262      0.126380  28 N  py              596     -0.126380  57 N  py        
+    70     -0.125559   9 C  s                84      0.125559  10 C  s         
+   778      0.125559  75 C  s               792     -0.125559  76 C  s         
+
+ Vector  109  Occ=2.000000D+00  E=-6.839779D-01  Symmetry=ag
+              MO Center=  1.3D-08,  2.2D-12,  6.0D-23, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   336      0.097839  35 C  py              350     -0.097839  36 C  py        
+   508      0.097839  49 C  py              522     -0.097839  50 C  py        
+   229      0.095420  24 C  px              243      0.095420  25 C  px        
+   613     -0.095420  60 C  px              627     -0.095420  61 C  px        
+   174      0.081364  20 N  py              188     -0.081364  21 N  py        
+
+ Vector  110  Occ=2.000000D+00  E=-6.747462D-01  Symmetry=b2u
+              MO Center= -1.4D-09, -1.0D-10,  2.2D-12, r^2= 4.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   262      0.151607  28 N  py              596      0.151607  57 N  py        
+   424      0.148540  42 C  s               438     -0.148540  43 C  s         
+   363     -0.125871  37 N  px              377      0.125871  38 N  px        
+   479      0.125871  47 N  px              493     -0.125871  48 N  px        
+   303      0.091501  31 C  px              317     -0.091501  32 C  px        
+
+ Vector  111  Occ=2.000000D+00  E=-6.647249D-01  Symmetry=ag
+              MO Center= -7.3D-10,  1.1D-10, -8.5D-14, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   363      0.201344  37 N  px              377      0.201344  38 N  px        
+   479     -0.201344  47 N  px              493     -0.201344  48 N  px        
+   391     -0.136823  39 C  px              405     -0.136823  40 C  px        
+   451      0.136823  45 C  px              465      0.136823  46 C  px        
+   335     -0.118739  35 C  px              349     -0.118739  36 C  px        
+
+ Vector  112  Occ=2.000000D+00  E=-6.569363D-01  Symmetry=b1g
+              MO Center=  1.4D-09,  3.4D-10, -8.4D-23, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    96      0.182438  11 N  py              762     -0.182438  74 N  py        
+    39     -0.125635   7 C  px               53      0.125635   8 C  px        
+   803     -0.125635  77 C  px              817      0.125635  78 C  px        
+     6      0.094440   3 C  s                20     -0.094440   4 C  s         
+   834     -0.094440  81 C  s               848      0.094440  82 C  s         
+
+ Vector  113  Occ=2.000000D+00  E=-6.557334D-01  Symmetry=b2u
+              MO Center= -4.7D-12,  3.1D-11,  5.3D-23, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    96      0.173444  11 N  py              762      0.173444  74 N  py        
+    39     -0.120588   7 C  px               53      0.120588   8 C  px        
+   803      0.120588  77 C  px              817     -0.120588  78 C  px        
+     6      0.092928   3 C  s                20     -0.092928   4 C  s         
+   834      0.092928  81 C  s               848     -0.092928  82 C  s         
+
+ Vector  114  Occ=2.000000D+00  E=-6.518109D-01  Symmetry=b3u
+              MO Center=  5.4D-11, -3.7D-12, -1.3D-22, r^2= 2.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   392      0.188017  39 C  py              406     -0.188017  40 C  py        
+   452     -0.188017  45 C  py              466      0.188017  46 C  py        
+   366     -0.105785  37 N  s               380     -0.105785  38 N  s         
+   482      0.105785  47 N  s               496      0.105785  48 N  s         
+   421      0.104360  42 C  px              435      0.104360  43 C  px        
+
+ Vector  115  Occ=2.000000D+00  E=-6.231311D-01  Symmetry=b1g
+              MO Center= -1.6D-10, -1.4D-10, -1.0D-23, r^2= 4.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   262      0.186282  28 N  py              596     -0.186282  57 N  py        
+   303      0.143312  31 C  px              317     -0.143312  32 C  px        
+   539      0.143312  53 C  px              553     -0.143312  54 C  px        
+   421     -0.106027  42 C  px              435      0.106027  43 C  px        
+   275      0.097270  29 C  px              289     -0.097270  30 C  px        
+
+ Vector  116  Occ=2.000000D+00  E=-6.228897D-01  Symmetry=ag
+              MO Center=  4.3D-10,  2.0D-11,  1.2D-23, r^2= 8.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.122745   3 C  px               21      0.122745   4 C  px        
+   835     -0.122745  81 C  px              849     -0.122745  82 C  px        
+    98     -0.107033  11 N  s               764     -0.107033  74 N  s         
+   173     -0.094939  20 N  px              187     -0.094939  21 N  px        
+   669      0.094939  64 N  px              683      0.094939  65 N  px        
+
+ Vector  117  Occ=2.000000D+00  E=-6.223079D-01  Symmetry=b3u
+              MO Center=  1.0D-09,  2.6D-12, -3.7D-23, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.118785   3 C  px               21      0.118785   4 C  px        
+   835      0.118785  81 C  px              849      0.118785  82 C  px        
+   336      0.108642  35 C  py              350     -0.108642  36 C  py        
+   508     -0.108642  49 C  py              522      0.108642  50 C  py        
+    98     -0.102645  11 N  s               764      0.102645  74 N  s         
+
+ Vector  118  Occ=2.000000D+00  E=-6.095108D-01  Symmetry=b3u
+              MO Center=  1.9D-11, -6.4D-13,  1.3D-23, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.152805   3 C  px               21      0.152805   4 C  px        
+   835      0.152805  81 C  px              849      0.152805  82 C  px        
+    98     -0.089943  11 N  s               764      0.089943  74 N  s         
+     1     -0.088418   1 H  s                 3     -0.088418   2 H  s         
+   861      0.088418  83 H  s               863      0.088418  84 H  s         
+
+ Vector  119  Occ=2.000000D+00  E=-6.091917D-01  Symmetry=ag
+              MO Center= -7.2D-12,  3.5D-13,  6.5D-22, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.151365   3 C  px               21      0.151365   4 C  px        
+   835     -0.151365  81 C  px              849     -0.151365  82 C  px        
+    68     -0.093452   9 C  py               82      0.093452  10 C  py        
+   776     -0.093452  75 C  py              790      0.093452  76 C  py        
+     1     -0.088400   1 H  s                 3     -0.088400   2 H  s         
+
+ Vector  120  Occ=2.000000D+00  E=-6.074113D-01  Symmetry=b2u
+              MO Center= -1.0D-10,  3.0D-10, -2.6D-13, r^2= 6.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   262      0.133777  28 N  py              596      0.133777  57 N  py        
+   275      0.121549  29 C  px              289     -0.121549  30 C  px        
+   567     -0.121549  55 C  px              581      0.121549  56 C  px        
+    70      0.114718   9 C  s                84     -0.114718  10 C  s         
+   778      0.114718  75 C  s               792     -0.114718  76 C  s         
+
+ Vector  121  Occ=2.000000D+00  E=-5.883254D-01  Symmetry=b1g
+              MO Center=  5.1D-10, -7.6D-11, -1.2D-23, r^2= 6.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      0.121403  29 C  s               292     -0.121403  30 C  s         
+   570     -0.121403  55 C  s               584      0.121403  56 C  s         
+   338     -0.116748  35 C  s               352      0.116748  36 C  s         
+   510      0.116748  49 C  s               524     -0.116748  50 C  s         
+   421      0.111097  42 C  px              435     -0.111097  43 C  px        
+
+ Vector  122  Occ=2.000000D+00  E=-5.880566D-01  Symmetry=b3u
+              MO Center=  2.7D-10,  3.5D-13,  3.3D-23, r^2= 3.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   391     -0.131019  39 C  px              405     -0.131019  40 C  px        
+   451     -0.131019  45 C  px              465     -0.131019  46 C  px        
+   363      0.127561  37 N  px              377      0.127561  38 N  px        
+   479      0.127561  47 N  px              493      0.127561  48 N  px        
+   276      0.124287  29 C  py              290     -0.124287  30 C  py        
+
+ Vector  123  Occ=2.000000D+00  E=-5.868032D-01  Symmetry=b1u
+              MO Center= -2.3D-10, -7.1D-12, -3.3D-12, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   365      0.141519  37 N  pz              379      0.141519  38 N  pz        
+   481      0.141519  47 N  pz              495      0.141519  48 N  pz        
+   337      0.140482  35 C  pz              351      0.140482  36 C  pz        
+   509      0.140482  49 C  pz              523      0.140482  50 C  pz        
+   393      0.130427  39 C  pz              407      0.130427  40 C  pz        
+
+ Vector  124  Occ=2.000000D+00  E=-5.860710D-01  Symmetry=ag
+              MO Center=  1.1D-09,  7.6D-11,  4.7D-12, r^2= 4.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   276      0.140415  29 C  py              290     -0.140415  30 C  py        
+   568      0.140415  55 C  py              582     -0.140415  56 C  py        
+   304     -0.110534  31 C  py              318      0.110534  32 C  py        
+   424      0.110512  42 C  s               438      0.110512  43 C  s         
+   540     -0.110534  53 C  py              554      0.110534  54 C  py        
+
+ Vector  125  Occ=2.000000D+00  E=-5.761484D-01  Symmetry=b2g
+              MO Center=  2.7D-10,  1.7D-17, -1.4D-13, r^2= 2.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   337      0.153389  35 C  pz              351      0.153389  36 C  pz        
+   509     -0.153389  49 C  pz              523     -0.153389  50 C  pz        
+   365      0.129895  37 N  pz              379      0.129895  38 N  pz        
+   481     -0.129895  47 N  pz              495     -0.129895  48 N  pz        
+   263      0.115282  28 N  pz              305      0.114866  31 C  pz        
+
+ Vector  126  Occ=2.000000D+00  E=-5.631686D-01  Symmetry=b2u
+              MO Center= -2.9D-13,  8.1D-11,  2.7D-23, r^2= 5.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      0.149929  42 C  s               438     -0.149929  43 C  s         
+   335      0.135329  35 C  px              349     -0.135329  36 C  px        
+   507     -0.135329  49 C  px              521      0.135329  50 C  px        
+   303     -0.130301  31 C  px              317      0.130301  32 C  px        
+   539      0.130301  53 C  px              553     -0.130301  54 C  px        
+
+ Vector  127  Occ=2.000000D+00  E=-5.610870D-01  Symmetry=b3u
+              MO Center=  1.7D-10,  3.2D-13,  3.0D-23, r^2= 7.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   142     -0.096265  16 C  py              156      0.096265  17 C  py        
+   702      0.096265  68 C  py              716     -0.096265  69 C  py        
+    67      0.092835   9 C  px               81      0.092835  10 C  px        
+   275     -0.092884  29 C  px              289     -0.092884  30 C  px        
+   567     -0.092884  55 C  px              581     -0.092884  56 C  px        
+
+ Vector  128  Occ=2.000000D+00  E=-5.604680D-01  Symmetry=ag
+              MO Center=  1.9D-11, -2.1D-10,  3.9D-15, r^2= 8.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   142      0.113256  16 C  py              156     -0.113256  17 C  py        
+   702      0.113256  68 C  py              716     -0.113256  69 C  py        
+   174      0.095584  20 N  py              188     -0.095584  21 N  py        
+   670      0.095584  64 N  py              684     -0.095584  65 N  py        
+   114     -0.091983  14 C  py              128      0.091983  15 C  py        
+
+ Vector  129  Occ=2.000000D+00  E=-5.562277D-01  Symmetry=b1u
+              MO Center=  3.3D-16, -4.1D-17, -2.9D-13, r^2= 6.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   175      0.152139  20 N  pz              189      0.152139  21 N  pz        
+   671      0.152139  64 N  pz              685      0.152139  65 N  pz        
+   115      0.110302  14 C  pz              129      0.110302  15 C  pz        
+   731      0.110302  70 C  pz              745      0.110302  71 C  pz        
+   231      0.105824  24 C  pz              245      0.105824  25 C  pz        
+
+ Vector  130  Occ=2.000000D+00  E=-5.530658D-01  Symmetry=b2g
+              MO Center= -8.9D-12, -1.5D-17,  4.7D-13, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   175      0.148946  20 N  pz              189      0.148946  21 N  pz        
+   671     -0.148946  64 N  pz              685     -0.148946  65 N  pz        
+   115      0.112189  14 C  pz              129      0.112189  15 C  pz        
+   731     -0.112189  70 C  pz              745     -0.112189  71 C  pz        
+   231      0.096573  24 C  pz              245      0.096573  25 C  pz        
+
+ Vector  131  Occ=2.000000D+00  E=-5.512665D-01  Symmetry=b3g
+              MO Center= -1.4D-15,  3.6D-12, -8.9D-13, r^2= 6.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   175      0.172808  20 N  pz              189     -0.172808  21 N  pz        
+   671      0.172808  64 N  pz              685     -0.172808  65 N  pz        
+   231      0.123564  24 C  pz              245     -0.123564  25 C  pz        
+   615      0.123564  60 C  pz              629     -0.123564  61 C  pz        
+   115      0.120616  14 C  pz              129     -0.120616  15 C  pz        
+
+ Vector  132  Occ=2.000000D+00  E=-5.512617D-01  Symmetry=au
+              MO Center=  9.4D-16,  9.0D-17,  6.0D-15, r^2= 6.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   175      0.172837  20 N  pz              189     -0.172837  21 N  pz        
+   671     -0.172837  64 N  pz              685      0.172837  65 N  pz        
+   231      0.123572  24 C  pz              245     -0.123572  25 C  pz        
+   615     -0.123572  60 C  pz              629      0.123572  61 C  pz        
+   115      0.120640  14 C  pz              129     -0.120640  15 C  pz        
+
+ Vector  133  Occ=2.000000D+00  E=-5.498062D-01  Symmetry=b3u
+              MO Center= -9.5D-10,  6.6D-14,  2.3D-22, r^2= 3.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   421      0.178163  42 C  px              435      0.178163  43 C  px        
+   391     -0.135780  39 C  px              405     -0.135780  40 C  px        
+   451     -0.135780  45 C  px              465     -0.135780  46 C  px        
+   338     -0.100018  35 C  s               352     -0.100018  36 C  s         
+   510      0.100018  49 C  s               524      0.100018  50 C  s         
+
+ Vector  134  Occ=2.000000D+00  E=-5.473337D-01  Symmetry=b1g
+              MO Center= -1.1D-10,  8.3D-12, -3.1D-22, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   174      0.121650  20 N  py              188      0.121650  21 N  py        
+   670     -0.121650  64 N  py              684     -0.121650  65 N  py        
+   202      0.112108  22 C  py              216      0.112108  23 C  py        
+   642     -0.112108  62 C  py              656     -0.112108  63 C  py        
+    67     -0.102543   9 C  px               81      0.102543  10 C  px        
+
+ Vector  135  Occ=2.000000D+00  E=-5.472908D-01  Symmetry=b2u
+              MO Center= -2.8D-13, -5.5D-11, -1.1D-24, r^2= 6.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   174      0.124134  20 N  py              188      0.124134  21 N  py        
+   670      0.124134  64 N  py              684      0.124134  65 N  py        
+   202      0.113430  22 C  py              216      0.113430  23 C  py        
+   642      0.113430  62 C  py              656      0.113430  63 C  py        
+   230     -0.096402  24 C  py              244     -0.096402  25 C  py        
+
+ Vector  136  Occ=2.000000D+00  E=-5.468657D-01  Symmetry=b2u
+              MO Center= -2.1D-13,  2.1D-11, -1.4D-24, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   422      0.312985  42 C  py              436      0.312985  43 C  py        
+   417     -0.184609  41 H  s               447      0.184609  44 H  s         
+   418     -0.156964  41 H  s               448      0.156964  44 H  s         
+   394      0.121260  39 C  s               408     -0.121260  40 C  s         
+   454      0.121260  45 C  s               468     -0.121260  46 C  s         
+
+ Vector  137  Occ=2.000000D+00  E=-5.418783D-01  Symmetry=b1g
+              MO Center= -1.8D-10,  1.6D-12,  3.1D-22, r^2= 7.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   142     -0.101754  16 C  py              156     -0.101754  17 C  py        
+   702      0.101754  68 C  py              716      0.101754  69 C  py        
+   113      0.099695  14 C  px              127     -0.099695  15 C  px        
+   729      0.099695  70 C  px              743     -0.099695  71 C  px        
+   174     -0.097375  20 N  py              188     -0.097375  21 N  py        
+
+ Vector  138  Occ=2.000000D+00  E=-5.383613D-01  Symmetry=b2u
+              MO Center=  7.6D-13, -1.2D-10,  1.2D-24, r^2= 7.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   141      0.112263  16 C  px              155     -0.112263  17 C  px        
+   701     -0.112263  68 C  px              715      0.112263  69 C  px        
+   304     -0.101626  31 C  py              318     -0.101626  32 C  py        
+   540     -0.101626  53 C  py              554     -0.101626  54 C  py        
+   142      0.094486  16 C  py              156      0.094486  17 C  py        
+
+ Vector  139  Occ=2.000000D+00  E=-5.380481D-01  Symmetry=ag
+              MO Center= -1.2D-11, -1.2D-10,  3.6D-14, r^2= 8.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   174      0.103359  20 N  py              188     -0.103359  21 N  py        
+   670      0.103359  64 N  py              684     -0.103359  65 N  py        
+   202      0.099564  22 C  py              216     -0.099564  23 C  py        
+   642      0.099564  62 C  py              656     -0.099564  63 C  py        
+    67      0.087294   9 C  px               81      0.087294  10 C  px        
+
+ Vector  140  Occ=2.000000D+00  E=-5.346550D-01  Symmetry=b3u
+              MO Center= -2.0D-10,  9.6D-13, -7.0D-23, r^2= 7.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   202      0.103293  22 C  py              216     -0.103293  23 C  py        
+   642     -0.103293  62 C  py              656      0.103293  63 C  py        
+   421      0.098904  42 C  px              435      0.098904  43 C  px        
+    67      0.095201   9 C  px               81      0.095201  10 C  px        
+   775      0.095201  75 C  px              789      0.095201  76 C  px        
+
+ Vector  141  Occ=2.000000D+00  E=-5.246857D-01  Symmetry=b1u
+              MO Center=  2.2D-16,  1.7D-17,  1.4D-14, r^2= 5.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   263     -0.135138  28 N  pz              597     -0.135138  57 N  pz        
+    97      0.128189  11 N  pz              763      0.128189  74 N  pz        
+    41      0.114785   7 C  pz               55      0.114785   8 C  pz        
+   805      0.114785  77 C  pz              819      0.114785  78 C  pz        
+   305     -0.110249  31 C  pz              319     -0.110249  32 C  pz        
+
+ Vector  142  Occ=2.000000D+00  E=-5.220677D-01  Symmetry=ag
+              MO Center= -9.2D-12, -1.1D-10, -5.5D-14, r^2= 7.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.144405   3 C  py               22     -0.144405   4 C  py        
+   836      0.144405  81 C  py              850     -0.144405  82 C  py        
+   275      0.120471  29 C  px              289      0.120471  30 C  px        
+   567     -0.120471  55 C  px              581     -0.120471  56 C  px        
+    70      0.104114   9 C  s                84      0.104114  10 C  s         
+
+ Vector  143  Occ=2.000000D+00  E=-5.210315D-01  Symmetry=b1g
+              MO Center=  1.2D-09,  2.4D-09,  1.7D-13, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   201      0.147671  22 C  px              215     -0.147671  23 C  px        
+   641      0.147671  62 C  px              655     -0.147671  63 C  px        
+   141     -0.134243  16 C  px              155      0.134243  17 C  px        
+   701     -0.134243  68 C  px              715      0.134243  69 C  px        
+   421      0.102823  42 C  px              435     -0.102823  43 C  px        
+
+ Vector  144  Occ=2.000000D+00  E=-5.200489D-01  Symmetry=b3u
+              MO Center= -2.8D-10, -2.8D-09,  3.4D-22, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.141011   3 C  py               22     -0.141011   4 C  py        
+   836     -0.141011  81 C  py              850      0.141011  82 C  py        
+   275      0.113429  29 C  px              289      0.113429  30 C  px        
+   567      0.113429  55 C  px              581      0.113429  56 C  px        
+    70      0.109413   9 C  s                84      0.109413  10 C  s         
+
+ Vector  145  Occ=2.000000D+00  E=-5.170620D-01  Symmetry=b2g
+              MO Center= -2.2D-12, -7.2D-18,  6.3D-14, r^2= 9.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    97      0.182243  11 N  pz              763     -0.182243  74 N  pz        
+    41      0.158452   7 C  pz               55      0.158452   8 C  pz        
+   805     -0.158452  77 C  pz              819     -0.158452  78 C  pz        
+     9      0.113191   3 C  pz               23      0.113191   4 C  pz        
+   837     -0.113191  81 C  pz              851     -0.113191  82 C  pz        
+
+ Vector  146  Occ=2.000000D+00  E=-5.162176D-01  Symmetry=b2u
+              MO Center= -1.1D-09,  5.6D-12, -1.8D-23, r^2= 8.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   201      0.128709  22 C  px              215     -0.128709  23 C  px        
+   641     -0.128709  62 C  px              655      0.128709  63 C  px        
+   114     -0.099192  14 C  py              128     -0.099192  15 C  py        
+   730     -0.099192  70 C  py              744     -0.099192  71 C  py        
+   141     -0.092119  16 C  px              155      0.092119  17 C  px        
+
+ Vector  147  Occ=2.000000D+00  E=-5.103532D-01  Symmetry=b1u
+              MO Center= -5.6D-17, -4.2D-17, -5.3D-13, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    97      0.141578  11 N  pz              763      0.141578  74 N  pz        
+    41      0.119178   7 C  pz               55      0.119178   8 C  pz        
+   805      0.119178  77 C  pz              819      0.119178  78 C  pz        
+   263      0.114669  28 N  pz              597      0.114669  57 N  pz        
+   175     -0.093060  20 N  pz              189     -0.093060  21 N  pz        
+
+ Vector  148  Occ=2.000000D+00  E=-5.082751D-01  Symmetry=b1g
+              MO Center=  7.9D-12,  3.6D-12,  1.3D-22, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   421      0.132049  42 C  px              435     -0.132049  43 C  px        
+   142     -0.108199  16 C  py              156     -0.108199  17 C  py        
+   702      0.108199  68 C  py              716      0.108199  69 C  py        
+   391     -0.104782  39 C  px              405      0.104782  40 C  px        
+   451     -0.104782  45 C  px              465      0.104782  46 C  px        
+
+ Vector  149  Occ=2.000000D+00  E=-5.080446D-01  Symmetry=ag
+              MO Center= -1.5D-08, -1.1D-11,  4.4D-14, r^2= 5.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   422      0.152851  42 C  py              436     -0.152851  43 C  py        
+   141      0.132137  16 C  px              155      0.132137  17 C  px        
+   701     -0.132137  68 C  px              715     -0.132137  69 C  px        
+   201     -0.120749  22 C  px              215     -0.120749  23 C  px        
+   641      0.120749  62 C  px              655      0.120749  63 C  px        
+
+ Vector  150  Occ=2.000000D+00  E=-5.007596D-01  Symmetry=b3u
+              MO Center=  2.1D-08,  1.4D-10,  9.0D-13, r^2= 7.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   141      0.133284  16 C  px              155      0.133284  17 C  px        
+   701      0.133284  68 C  px              715      0.133284  69 C  px        
+   201     -0.127568  22 C  px              215     -0.127568  23 C  px        
+   641     -0.127568  62 C  px              655     -0.127568  63 C  px        
+   275     -0.119603  29 C  px              289     -0.119603  30 C  px        
+
+ Vector  151  Occ=2.000000D+00  E=-4.958737D-01  Symmetry=b2u
+              MO Center= -6.8D-11,  3.9D-10, -7.2D-24, r^2= 5.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   262      0.140786  28 N  py              275     -0.140602  29 C  px        
+   289      0.140602  30 C  px              567      0.140602  55 C  px        
+   581     -0.140602  56 C  px              596      0.140786  57 N  py        
+   229      0.113033  24 C  px              243     -0.113033  25 C  px        
+   613     -0.113033  60 C  px              627      0.113033  61 C  px        
+
+ Vector  152  Occ=2.000000D+00  E=-4.941027D-01  Symmetry=ag
+              MO Center= -5.1D-09,  6.5D-12,  1.6D-14, r^2= 5.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   422      0.144272  42 C  py              436     -0.144272  43 C  py        
+   392     -0.107778  39 C  py              406      0.107778  40 C  py        
+   452     -0.107778  45 C  py              466      0.107778  46 C  py        
+   173      0.100389  20 N  px              187      0.100389  21 N  px        
+   669     -0.100389  64 N  px              683     -0.100389  65 N  px        
+
+ Vector  153  Occ=2.000000D+00  E=-4.891788D-01  Symmetry=b3u
+              MO Center=  6.1D-09,  3.2D-10,  2.0D-11, r^2= 8.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   230     -0.128366  24 C  py              244      0.128366  25 C  py        
+   614      0.128366  60 C  py              628     -0.128366  61 C  py        
+   202      0.121123  22 C  py              216     -0.121123  23 C  py        
+   642     -0.121123  62 C  py              656      0.121123  63 C  py        
+   173     -0.100971  20 N  px              187     -0.100971  21 N  px        
+
+ Vector  154  Occ=2.000000D+00  E=-4.881400D-01  Symmetry=b2g
+              MO Center= -2.3D-11,  4.1D-17, -2.1D-11, r^2= 3.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   263      0.204977  28 N  pz              597     -0.204977  57 N  pz        
+   305      0.139675  31 C  pz              319      0.139675  32 C  pz        
+   541     -0.139675  53 C  pz              555     -0.139675  54 C  pz        
+   267      0.125175  28 N  pz              601     -0.125175  57 N  pz        
+   393     -0.121233  39 C  pz              407     -0.121233  40 C  pz        
+
+ Vector  155  Occ=2.000000D+00  E=-4.870480D-01  Symmetry=ag
+              MO Center= -7.9D-09,  3.3D-12,  4.8D-14, r^2= 6.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   422     -0.123626  42 C  py              436      0.123626  43 C  py        
+   230      0.120378  24 C  py              244     -0.120378  25 C  py        
+   614      0.120378  60 C  py              628     -0.120378  61 C  py        
+   202     -0.104710  22 C  py              216      0.104710  23 C  py        
+   642     -0.104710  62 C  py              656      0.104710  63 C  py        
+
+ Vector  156  Occ=2.000000D+00  E=-4.848032D-01  Symmetry=b1g
+              MO Center= -2.6D-09,  3.6D-10, -1.5D-12, r^2= 3.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   421      0.160635  42 C  px              435     -0.160635  43 C  px        
+   262      0.147947  28 N  py              596     -0.147947  57 N  py        
+   391     -0.142466  39 C  px              405      0.142466  40 C  px        
+   451     -0.142466  45 C  px              465      0.142466  46 C  px        
+   363      0.134068  37 N  px              377     -0.134068  38 N  px        
+
+ Vector  157  Occ=2.000000D+00  E=-4.781442D-01  Symmetry=b3g
+              MO Center=  0.0D+00,  4.8D-12,  5.8D-14, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   365      0.204261  37 N  pz              379     -0.204261  38 N  pz        
+   481      0.204261  47 N  pz              495     -0.204261  48 N  pz        
+   369      0.126849  37 N  pz              383     -0.126849  38 N  pz        
+   485      0.126849  47 N  pz              499     -0.126849  48 N  pz        
+   423      0.124163  42 C  pz              437     -0.124163  43 C  pz        
+
+ Vector  158  Occ=2.000000D+00  E=-4.759861D-01  Symmetry=b2u
+              MO Center=  2.1D-09, -4.5D-10,  5.9D-23, r^2= 5.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   276      0.153503  29 C  py              290      0.153503  30 C  py        
+   568      0.153503  55 C  py              582      0.153503  56 C  py        
+   304     -0.149323  31 C  py              318     -0.149323  32 C  py        
+   540     -0.149323  53 C  py              554     -0.149323  54 C  py        
+   230     -0.128338  24 C  py              244     -0.128338  25 C  py        
+
+ Vector  159  Occ=2.000000D+00  E=-4.755626D-01  Symmetry=b3u
+              MO Center=  2.3D-10, -1.0D-10, -1.7D-23, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.196205   3 C  py               22     -0.196205   4 C  py        
+   836     -0.196205  81 C  py              850      0.196205  82 C  py        
+   114     -0.113032  14 C  py              128      0.113032  15 C  py        
+   730      0.113032  70 C  py              744     -0.113032  71 C  py        
+   142      0.102948  16 C  py              156     -0.102948  17 C  py        
+
+ Vector  160  Occ=2.000000D+00  E=-4.754810D-01  Symmetry=ag
+              MO Center=  6.1D-10,  9.6D-13,  1.5D-15, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.194070   3 C  py               22     -0.194070   4 C  py        
+   836      0.194070  81 C  py              850     -0.194070  82 C  py        
+   114     -0.112882  14 C  py              128      0.112882  15 C  py        
+   730     -0.112882  70 C  py              744      0.112882  71 C  py        
+   142      0.104155  16 C  py              156     -0.104155  17 C  py        
+
+ Vector  161  Occ=2.000000D+00  E=-4.748825D-01  Symmetry=b1g
+              MO Center= -1.1D-11, -1.7D-09,  2.7D-22, r^2= 5.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   276      0.145342  29 C  py              290      0.145342  30 C  py        
+   568     -0.145342  55 C  py              582     -0.145342  56 C  py        
+   304     -0.143252  31 C  py              318     -0.143252  32 C  py        
+   540      0.143252  53 C  py              554      0.143252  54 C  py        
+   230     -0.131671  24 C  py              244     -0.131671  25 C  py        
+
+ Vector  162  Occ=2.000000D+00  E=-4.700883D-01  Symmetry=b2u
+              MO Center=  4.9D-10,  8.3D-11,  2.9D-22, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    96      0.187078  11 N  py              762      0.187078  74 N  py        
+    68      0.132358   9 C  py               82      0.132358  10 C  py        
+   776      0.132358  75 C  py              790      0.132358  76 C  py        
+    40     -0.122184   7 C  py               54     -0.122184   8 C  py        
+   804     -0.122184  77 C  py              818     -0.122184  78 C  py        
+
+ Vector  163  Occ=2.000000D+00  E=-4.700060D-01  Symmetry=b1g
+              MO Center= -5.5D-12,  1.2D-09,  4.4D-22, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    96      0.187031  11 N  py              762     -0.187031  74 N  py        
+    68      0.132330   9 C  py               82      0.132330  10 C  py        
+   776     -0.132330  75 C  py              790     -0.132330  76 C  py        
+    40     -0.122205   7 C  py               54     -0.122205   8 C  py        
+   804      0.122205  77 C  py              818      0.122205  78 C  py        
+
+ Vector  164  Occ=2.000000D+00  E=-4.642277D-01  Symmetry=au
+              MO Center=  6.9D-10, -1.8D-11,  3.5D-13, r^2= 2.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   365      0.198983  37 N  pz              379     -0.198983  38 N  pz        
+   481     -0.198983  47 N  pz              495      0.198983  48 N  pz        
+   337      0.129386  35 C  pz              351     -0.129386  36 C  pz        
+   509     -0.129386  49 C  pz              523      0.129386  50 C  pz        
+   369      0.123955  37 N  pz              383     -0.123955  38 N  pz        
+
+ Vector  165  Occ=2.000000D+00  E=-4.593127D-01  Symmetry=b1g
+              MO Center=  1.8D-12,  2.0D-10,  3.9D-13, r^2= 1.2D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.173622   3 C  px               21     -0.173622   4 C  px        
+   835      0.173622  81 C  px              849     -0.173622  82 C  px        
+    39     -0.146753   7 C  px               53      0.146753   8 C  px        
+   803     -0.146753  77 C  px              817      0.146753  78 C  px        
+    40      0.120799   7 C  py               54      0.120799   8 C  py        
+
+ Vector  166  Occ=2.000000D+00  E=-4.593126D-01  Symmetry=b2u
+              MO Center= -9.2D-11,  7.5D-11,  1.3D-22, r^2= 1.2D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.173618   3 C  px               21     -0.173618   4 C  px        
+   835     -0.173618  81 C  px              849      0.173618  82 C  px        
+    39     -0.146743   7 C  px               53      0.146743   8 C  px        
+   803      0.146743  77 C  px              817     -0.146743  78 C  px        
+    40      0.120817   7 C  py               54      0.120817   8 C  py        
+
+ Vector  167  Occ=2.000000D+00  E=-4.378542D-01  Symmetry=b3g
+              MO Center= -6.0D-10, -4.6D-14, -2.2D-14, r^2= 6.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    69      0.127648   9 C  pz               83     -0.127648  10 C  pz        
+   777      0.127648  75 C  pz              791     -0.127648  76 C  pz        
+   277     -0.123036  29 C  pz              291      0.123036  30 C  pz        
+   569     -0.123036  55 C  pz              583      0.123036  56 C  pz        
+   115      0.108903  14 C  pz              129     -0.108903  15 C  pz        
+
+ Vector  168  Occ=2.000000D+00  E=-4.335815D-01  Symmetry=b1g
+              MO Center=  9.6D-09, -2.3D-11,  3.6D-12, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   364      0.272115  37 N  py              378      0.272115  38 N  py        
+   480     -0.272115  47 N  py              494     -0.272115  48 N  py        
+   368      0.201648  37 N  py              382      0.201648  38 N  py        
+   484     -0.201648  47 N  py              498     -0.201648  48 N  py        
+   394      0.120716  39 C  s               408     -0.120716  40 C  s         
+
+ Vector  169  Occ=2.000000D+00  E=-4.315664D-01  Symmetry=au
+              MO Center=  8.9D-11, -9.2D-11, -3.8D-12, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   365      0.133778  37 N  pz              379     -0.133778  38 N  pz        
+   481     -0.133778  47 N  pz              495      0.133778  48 N  pz        
+    69      0.131532   9 C  pz               83     -0.131532  10 C  pz        
+   777     -0.131532  75 C  pz              791      0.131532  76 C  pz        
+   231     -0.106177  24 C  pz              245      0.106177  25 C  pz        
+
+ Vector  170  Occ=2.000000D+00  E=-4.310077D-01  Symmetry=b2u
+              MO Center= -9.6D-09, -9.2D-12, -1.2D-20, r^2= 9.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   364      0.273714  37 N  py              378      0.273714  38 N  py        
+   480      0.273714  47 N  py              494      0.273714  48 N  py        
+   368      0.199151  37 N  py              382      0.199151  38 N  py        
+   484      0.199151  47 N  py              498      0.199151  48 N  py        
+   338      0.121053  35 C  s               352     -0.121053  36 C  s         
+
+ Vector  171  Occ=2.000000D+00  E=-4.229758D-01  Symmetry=b1u
+              MO Center= -1.1D-16, -3.5D-18, -1.2D-13, r^2= 2.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   337     -0.160688  35 C  pz              351     -0.160688  36 C  pz        
+   509     -0.160688  49 C  pz              523     -0.160688  50 C  pz        
+   263      0.149285  28 N  pz              597      0.149285  57 N  pz        
+   423      0.142709  42 C  pz              437      0.142709  43 C  pz        
+   365     -0.113445  37 N  pz              379     -0.113445  38 N  pz        
+
+ Vector  172  Occ=2.000000D+00  E=-3.974584D-01  Symmetry=ag
+              MO Center=  1.2D-11, -3.6D-13, -1.6D-13, r^2= 2.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   261      0.324178  28 N  px              595     -0.324178  57 N  px        
+   265      0.241733  28 N  px              599     -0.241733  57 N  px        
+   338     -0.149290  35 C  s               352     -0.149290  36 C  s         
+   510     -0.149290  49 C  s               524     -0.149290  50 C  s         
+   364      0.126703  37 N  py              378     -0.126703  38 N  py        
+
+ Vector  173  Occ=2.000000D+00  E=-3.948732D-01  Symmetry=b3u
+              MO Center= -1.5D-10,  1.4D-11, -1.4D-23, r^2= 2.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   261      0.321475  28 N  px              595      0.321475  57 N  px        
+   265      0.240957  28 N  px              599      0.240957  57 N  px        
+   338     -0.142636  35 C  s               352     -0.142636  36 C  s         
+   510      0.142636  49 C  s               524      0.142636  50 C  s         
+   364      0.128921  37 N  py              378     -0.128921  38 N  py        
+
+ Vector  174  Occ=2.000000D+00  E=-3.861161D-01  Symmetry=b2g
+              MO Center= -1.4D-12,  9.4D-11, -1.0D-14, r^2= 7.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   115      0.144785  14 C  pz              129      0.144785  15 C  pz        
+   231     -0.145163  24 C  pz              245     -0.145163  25 C  pz        
+   615      0.145163  60 C  pz              629      0.145163  61 C  pz        
+   731     -0.144785  70 C  pz              745     -0.144785  71 C  pz        
+    69      0.109172   9 C  pz               83      0.109172  10 C  pz        
+
+ Vector  175  Occ=2.000000D+00  E=-3.840723D-01  Symmetry=b3g
+              MO Center= -1.2D-10, -2.9D-13, -6.6D-13, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   305      0.133525  31 C  pz              319     -0.133525  32 C  pz        
+   541      0.133525  53 C  pz              555     -0.133525  54 C  pz        
+    41      0.129603   7 C  pz               55     -0.129603   8 C  pz        
+   805      0.129603  77 C  pz              819     -0.129603  78 C  pz        
+    69      0.122961   9 C  pz               83     -0.122961  10 C  pz        
+
+ Vector  176  Occ=2.000000D+00  E=-3.823385D-01  Symmetry=b1u
+              MO Center=  7.8D-16, -7.6D-17,  7.0D-14, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   263      0.160884  28 N  pz              597      0.160884  57 N  pz        
+   231     -0.138662  24 C  pz              245     -0.138662  25 C  pz        
+   615     -0.138662  60 C  pz              629     -0.138662  61 C  pz        
+   115      0.135584  14 C  pz              129      0.135584  15 C  pz        
+   731      0.135584  70 C  pz              745      0.135584  71 C  pz        
+
+ Vector  177  Occ=2.000000D+00  E=-3.753625D-01  Symmetry=au
+              MO Center=  4.4D-16, -2.5D-16,  3.4D-13, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    41      0.129393   7 C  pz               55     -0.129393   8 C  pz        
+   305      0.128750  31 C  pz              319     -0.128750  32 C  pz        
+   541     -0.128750  53 C  pz              555      0.128750  54 C  pz        
+   805     -0.129393  77 C  pz              819      0.129393  78 C  pz        
+   277      0.126685  29 C  pz              291     -0.126685  30 C  pz        
+
+ Vector  178  Occ=2.000000D+00  E=-3.725920D-01  Symmetry=b3u
+              MO Center= -2.4D-11,  3.8D-12,  1.1D-22, r^2= 9.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95      0.349110  11 N  px              761      0.349110  74 N  px        
+    99      0.252260  11 N  px              765      0.252260  74 N  px        
+    98      0.151576  11 N  s               764     -0.151576  74 N  s         
+    39     -0.121587   7 C  px               53     -0.121587   8 C  px        
+   803     -0.121587  77 C  px              817     -0.121587  78 C  px        
+
+ Vector  179  Occ=2.000000D+00  E=-3.725904D-01  Symmetry=ag
+              MO Center= -1.3D-11, -1.1D-12, -4.6D-15, r^2= 9.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95      0.349099  11 N  px              761     -0.349099  74 N  px        
+    99      0.252202  11 N  px              765     -0.252202  74 N  px        
+    98      0.151617  11 N  s               764      0.151617  74 N  s         
+    39     -0.121586   7 C  px               53     -0.121586   8 C  px        
+   803      0.121586  77 C  px              817      0.121586  78 C  px        
+
+ Vector  180  Occ=2.000000D+00  E=-3.697428D-01  Symmetry=b2g
+              MO Center= -4.4D-15, -7.3D-14, -4.1D-13, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   175      0.189401  20 N  pz              189      0.189401  21 N  pz        
+   671     -0.189401  64 N  pz              685     -0.189401  65 N  pz        
+   143     -0.168995  16 C  pz              157     -0.168995  17 C  pz        
+   703      0.168995  68 C  pz              717      0.168995  69 C  pz        
+   203     -0.164146  22 C  pz              217     -0.164146  23 C  pz        
+
+ Vector  181  Occ=2.000000D+00  E=-3.692127D-01  Symmetry=b1u
+              MO Center= -4.6D-16, -1.9D-16, -3.5D-13, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   175      0.191811  20 N  pz              189      0.191811  21 N  pz        
+   671      0.191811  64 N  pz              685      0.191811  65 N  pz        
+   143     -0.171882  16 C  pz              157     -0.171882  17 C  pz        
+   703     -0.171882  68 C  pz              717     -0.171882  69 C  pz        
+   203     -0.158312  22 C  pz              217     -0.158312  23 C  pz        
+
+ Vector  182  Occ=2.000000D+00  E=-3.683122D-01  Symmetry=b3g
+              MO Center=  3.1D-11,  4.3D-14,  5.8D-13, r^2= 7.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   175      0.196037  20 N  pz              189     -0.196037  21 N  pz        
+   671      0.196037  64 N  pz              685     -0.196037  65 N  pz        
+   143     -0.167757  16 C  pz              157      0.167757  17 C  pz        
+   703     -0.167757  68 C  pz              717      0.167757  69 C  pz        
+   203     -0.165498  22 C  pz              217      0.165498  23 C  pz        
+
+ Vector  183  Occ=2.000000D+00  E=-3.679564D-01  Symmetry=au
+              MO Center=  4.5D-11,  1.3D-11,  8.6D-13, r^2= 7.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   175      0.206287  20 N  pz              189     -0.206287  21 N  pz        
+   671     -0.206287  64 N  pz              685      0.206287  65 N  pz        
+   179      0.164069  20 N  pz              193     -0.164069  21 N  pz        
+   675     -0.164069  64 N  pz              689      0.164069  65 N  pz        
+   143     -0.155804  16 C  pz              157      0.155804  17 C  pz        
+
+ Vector  184  Occ=2.000000D+00  E=-3.480383D-01  Symmetry=b3u
+              MO Center=  3.6D-11,  1.2D-11,  3.9D-24, r^2= 1.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   364      0.214544  37 N  py              378     -0.214544  38 N  py        
+   480     -0.214544  47 N  py              494      0.214544  48 N  py        
+   368      0.170930  37 N  py              382     -0.170930  38 N  py        
+   484     -0.170930  47 N  py              498      0.170930  48 N  py        
+   336     -0.161394  35 C  py              350      0.161394  36 C  py        
+
+ Vector  185  Occ=2.000000D+00  E=-3.474146D-01  Symmetry=ag
+              MO Center=  2.3D-11, -7.2D-13,  1.2D-13, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   364      0.211301  37 N  py              378     -0.211301  38 N  py        
+   480      0.211301  47 N  py              494     -0.211301  48 N  py        
+   368      0.169688  37 N  py              382     -0.169688  38 N  py        
+   484      0.169688  47 N  py              498     -0.169688  48 N  py        
+   336     -0.154258  35 C  py              350      0.154258  36 C  py        
+
+ Vector  186  Occ=2.000000D+00  E=-3.416133D-01  Symmetry=b2g
+              MO Center= -8.0D-14, -1.0D-12, -1.3D-13, r^2= 1.2D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    97     -0.247036  11 N  pz              763      0.247036  74 N  pz        
+     9      0.225783   3 C  pz               23      0.225783   4 C  pz        
+   837     -0.225783  81 C  pz              851     -0.225783  82 C  pz        
+   101     -0.186519  11 N  pz              767      0.186519  74 N  pz        
+    13      0.167336   3 C  pz               27      0.167336   4 C  pz        
+
+ Vector  187  Occ=2.000000D+00  E=-3.413328D-01  Symmetry=b1u
+              MO Center=  1.2D-16, -1.0D-17,  5.9D-14, r^2= 1.2D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    97      0.252027  11 N  pz              763      0.252027  74 N  pz        
+     9     -0.226899   3 C  pz               23     -0.226899   4 C  pz        
+   837     -0.226899  81 C  pz              851     -0.226899  82 C  pz        
+   101      0.190134  11 N  pz              767      0.190134  74 N  pz        
+    13     -0.168363   3 C  pz               27     -0.168363   4 C  pz        
+
+ Vector  188  Occ=2.000000D+00  E=-3.354940D-01  Symmetry=b2g
+              MO Center= -4.5D-14,  6.2D-12, -4.3D-13, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   393      0.222202  39 C  pz              407      0.222202  40 C  pz        
+   453     -0.222202  45 C  pz              467     -0.222202  46 C  pz        
+   337     -0.177905  35 C  pz              351     -0.177905  36 C  pz        
+   509      0.177905  49 C  pz              523      0.177905  50 C  pz        
+   263      0.174925  28 N  pz              597     -0.174925  57 N  pz        
+
+ Vector  189  Occ=2.000000D+00  E=-3.243280D-01  Symmetry=b3g
+              MO Center= -2.2D-10, -2.7D-11, -3.5D-13, r^2= 2.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   423      0.275351  42 C  pz              437     -0.275351  43 C  pz        
+   427      0.209724  42 C  pz              441     -0.209724  43 C  pz        
+   365     -0.137336  37 N  pz              379      0.137336  38 N  pz        
+   481     -0.137336  47 N  pz              495      0.137336  48 N  pz        
+   393      0.104229  39 C  pz              407     -0.104229  40 C  pz        
+
+ Vector  190  Occ=2.000000D+00  E=-2.655031D-01  Symmetry=b1u
+              MO Center=  4.4D-16,  2.6D-11, -8.2D-15, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   277      0.167513  29 C  pz              291      0.167513  30 C  pz        
+   569      0.167513  55 C  pz              583      0.167513  56 C  pz        
+   263     -0.160111  28 N  pz              597     -0.160111  57 N  pz        
+    69      0.155349   9 C  pz               83      0.155349  10 C  pz        
+   777      0.155349  75 C  pz              791      0.155349  76 C  pz        
+
+ Vector  191  Occ=2.000000D+00  E=-2.651085D-01  Symmetry=b2g
+              MO Center= -3.2D-11, -2.5D-11, -7.6D-13, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   277      0.168446  29 C  pz              291      0.168446  30 C  pz        
+   569     -0.168446  55 C  pz              583     -0.168446  56 C  pz        
+    69      0.156094   9 C  pz               83      0.156094  10 C  pz        
+   777     -0.156094  75 C  pz              791     -0.156094  76 C  pz        
+   263     -0.150643  28 N  pz              597      0.150643  57 N  pz        
+
+ Vector  192  Occ=2.000000D+00  E=-2.619847D-01  Symmetry=au
+              MO Center=  9.9D-11,  7.0D-12,  8.4D-14, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    41      0.147528   7 C  pz               55     -0.147528   8 C  pz        
+   805     -0.147528  77 C  pz              819      0.147528  78 C  pz        
+   115     -0.142010  14 C  pz              129      0.142010  15 C  pz        
+   731      0.142010  70 C  pz              745     -0.142010  71 C  pz        
+   305     -0.138049  31 C  pz              319      0.138049  32 C  pz        
+
+ Vector  193  Occ=2.000000D+00  E=-2.547037D-01  Symmetry=b3g
+              MO Center= -2.3D-12, -1.8D-13, -1.3D-16, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    41      0.139683   7 C  pz               55     -0.139683   8 C  pz        
+   805      0.139683  77 C  pz              819     -0.139683  78 C  pz        
+   115     -0.137498  14 C  pz              129      0.137498  15 C  pz        
+   305     -0.137485  31 C  pz              319      0.137485  32 C  pz        
+   541     -0.137485  53 C  pz              555      0.137485  54 C  pz        
+
+ Vector  194  Occ=0.000000D+00  E=-5.493321D-02  Symmetry=b1u
+              MO Center=  7.6D-08, -4.5D-09, -6.6D-11, r^2= 4.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   263      0.185956  28 N  pz              597      0.185956  57 N  pz        
+   267      0.184569  28 N  pz              601      0.184569  57 N  pz        
+   365      0.151836  37 N  pz              379      0.151836  38 N  pz        
+   481      0.151836  47 N  pz              495      0.151836  48 N  pz        
+   427     -0.144843  42 C  pz              441     -0.144843  43 C  pz        
+
+ Vector  195  Occ=0.000000D+00  E=-4.285270D-02  Symmetry=b2g
+              MO Center= -6.8D-08, -8.7D-14, -3.5D-14, r^2= 7.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   267      0.149679  28 N  pz              601     -0.149679  57 N  pz        
+   263      0.148909  28 N  pz              597     -0.148909  57 N  pz        
+    73      0.143736   9 C  pz               87      0.143736  10 C  pz        
+   781     -0.143736  75 C  pz              795     -0.143736  76 C  pz        
+    69      0.140687   9 C  pz               83      0.140687  10 C  pz        
+
+ Vector  196  Occ=0.000000D+00  E=-3.944854D-02  Symmetry=au
+              MO Center=  1.3D-12,  2.2D-11, -4.9D-13, r^2= 6.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   179      0.123988  20 N  pz              193     -0.123988  21 N  pz        
+   675     -0.123988  64 N  pz              689      0.123988  65 N  pz        
+   305      0.120606  31 C  pz              319     -0.120606  32 C  pz        
+   541     -0.120606  53 C  pz              555      0.120606  54 C  pz        
+   309      0.115599  31 C  pz              323     -0.115599  32 C  pz        
+
+ Vector  197  Occ=0.000000D+00  E=-3.034195D-02  Symmetry=b3g
+              MO Center=  4.8D-13, -4.5D-10, -8.9D-14, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   305      0.137328  31 C  pz              309      0.136900  31 C  pz        
+   319     -0.137328  32 C  pz              323     -0.136900  32 C  pz        
+   541      0.137328  53 C  pz              545      0.136900  53 C  pz        
+   555     -0.137328  54 C  pz              559     -0.136900  54 C  pz        
+   179      0.130514  20 N  pz              193     -0.130514  21 N  pz        
+
+ Vector  198  Occ=0.000000D+00  E=-2.744779D-02  Symmetry=b1u
+              MO Center=  5.4D-10, -5.9D-11, -3.9D-13, r^2= 4.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   427     -0.152845  42 C  pz              441     -0.152845  43 C  pz        
+   369      0.149000  37 N  pz              383      0.149000  38 N  pz        
+   423     -0.149286  42 C  pz              437     -0.149286  43 C  pz        
+   485      0.149000  47 N  pz              499      0.149000  48 N  pz        
+   365      0.144572  37 N  pz              379      0.144572  38 N  pz        
+
+ Vector  199  Occ=0.000000D+00  E= 2.094265D-02  Symmetry=b2g
+              MO Center= -8.0D-09, -6.0D-12,  1.3D-14, r^2= 1.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   369      0.265920  37 N  pz              383      0.265920  38 N  pz        
+   485     -0.265920  47 N  pz              499     -0.265920  48 N  pz        
+   365      0.249515  37 N  pz              379      0.249515  38 N  pz        
+   481     -0.249515  47 N  pz              495     -0.249515  48 N  pz        
+   341     -0.143103  35 C  pz              355     -0.143103  36 C  pz        
+
+ Vector  200  Occ=0.000000D+00  E= 3.751137D-02  Symmetry=au
+              MO Center= -9.6D-13, -9.2D-15,  7.9D-14, r^2= 5.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   397      0.197409  39 C  pz              411     -0.197409  40 C  pz        
+   457     -0.197409  45 C  pz              471      0.197409  46 C  pz        
+   393      0.173601  39 C  pz              407     -0.173601  40 C  pz        
+   453     -0.173601  45 C  pz              467      0.173601  46 C  pz        
+   341     -0.162925  35 C  pz              355      0.162925  36 C  pz        
+
+ Vector  201  Occ=0.000000D+00  E= 5.770960D-02  Symmetry=b3g
+              MO Center= -4.5D-12,  4.7D-09,  2.9D-14, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   207     -0.163796  22 C  pz              221      0.163796  23 C  pz        
+   647     -0.163796  62 C  pz              661      0.163796  63 C  pz        
+   147      0.154504  16 C  pz              161     -0.154504  17 C  pz        
+   707      0.154504  68 C  pz              721     -0.154504  69 C  pz        
+    13      0.151750   3 C  pz               27     -0.151750   4 C  pz        
+
+ Vector  202  Occ=0.000000D+00  E= 8.931902D-02  Symmetry=au
+              MO Center= -1.5D-12, -7.7D-13, -1.8D-14, r^2= 4.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   397      0.247815  39 C  pz              411     -0.247815  40 C  pz        
+   457     -0.247815  45 C  pz              471      0.247815  46 C  pz        
+   393      0.207737  39 C  pz              407     -0.207737  40 C  pz        
+   453     -0.207737  45 C  pz              467      0.207737  46 C  pz        
+   309      0.173442  31 C  pz              323     -0.173442  32 C  pz        
+
+ Vector  203  Occ=0.000000D+00  E= 9.269195D-02  Symmetry=b1u
+              MO Center=  1.3D-10, -1.6D-11,  3.3D-13, r^2= 6.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   427      0.451477  42 C  pz              441      0.451477  43 C  pz        
+   423      0.296500  42 C  pz              437      0.296500  43 C  pz        
+   397     -0.272209  39 C  pz              411     -0.272209  40 C  pz        
+   457     -0.272209  45 C  pz              471     -0.272209  46 C  pz        
+   393     -0.191234  39 C  pz              407     -0.191234  40 C  pz        
+
+ Vector  204  Occ=0.000000D+00  E= 1.256496D-01  Symmetry=b1u
+              MO Center= -6.8D-14, -3.2D-13, -2.9D-13, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   235      0.204369  24 C  pz              249      0.204369  25 C  pz        
+   619      0.204369  60 C  pz              633      0.204369  61 C  pz        
+   119      0.202504  14 C  pz              133      0.202504  15 C  pz        
+   735      0.202504  70 C  pz              749      0.202504  71 C  pz        
+   179     -0.194070  20 N  pz              193     -0.194070  21 N  pz        
+
+ Vector  205  Occ=0.000000D+00  E= 1.258509D-01  Symmetry=b2g
+              MO Center= -1.1D-09,  1.5D-12, -4.2D-13, r^2= 6.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   119      0.204350  14 C  pz              133      0.204350  15 C  pz        
+   235      0.205265  24 C  pz              249      0.205265  25 C  pz        
+   619     -0.205265  60 C  pz              633     -0.205265  61 C  pz        
+   735     -0.204350  70 C  pz              749     -0.204350  71 C  pz        
+   179     -0.195295  20 N  pz              193     -0.195295  21 N  pz        
+
+ Vector  206  Occ=0.000000D+00  E= 1.532791D-01  Symmetry=b1u
+              MO Center=  6.8D-09, -1.7D-09,  5.2D-13, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   207     -0.292921  22 C  pz              221     -0.292921  23 C  pz        
+   647     -0.292921  62 C  pz              661     -0.292921  63 C  pz        
+   147      0.290965  16 C  pz              161      0.290965  17 C  pz        
+   707      0.290965  68 C  pz              721      0.290965  69 C  pz        
+   143      0.170927  16 C  pz              157      0.170927  17 C  pz        
+
+ Vector  207  Occ=0.000000D+00  E= 1.534592D-01  Symmetry=b2g
+              MO Center= -6.7D-09, -5.7D-10,  5.0D-13, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   207     -0.294114  22 C  pz              221     -0.294114  23 C  pz        
+   647      0.294114  62 C  pz              661      0.294114  63 C  pz        
+   147      0.290439  16 C  pz              161      0.290439  17 C  pz        
+   707     -0.290439  68 C  pz              721     -0.290439  69 C  pz        
+   203     -0.171797  22 C  pz              217     -0.171797  23 C  pz        
+
+ Vector  208  Occ=0.000000D+00  E= 1.537733D-01  Symmetry=b3g
+              MO Center=  8.3D-10,  1.3D-09,  8.6D-12, r^2= 9.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.320884   3 C  pz               27     -0.320884   4 C  pz        
+   841      0.320884  81 C  pz              855     -0.320884  82 C  pz        
+     9      0.192869   3 C  pz               23     -0.192869   4 C  pz        
+   837      0.192869  81 C  pz              851     -0.192869  82 C  pz        
+   119      0.177316  14 C  pz              133     -0.177316  15 C  pz        
+
+ Vector  209  Occ=0.000000D+00  E= 1.588029D-01  Symmetry=au
+              MO Center= -8.2D-10,  3.5D-10,  4.8D-15, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.358251   3 C  pz               27     -0.358251   4 C  pz        
+   841     -0.358251  81 C  pz              855      0.358251  82 C  pz        
+     9      0.214086   3 C  pz               23     -0.214086   4 C  pz        
+   837     -0.214086  81 C  pz              851      0.214086  82 C  pz        
+   147     -0.202198  16 C  pz              161      0.202198  17 C  pz        
+
+ Vector  210  Occ=0.000000D+00  E= 1.694816D-01  Symmetry=b3g
+              MO Center=  5.9D-10, -9.4D-11,  1.3D-12, r^2= 5.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   207      0.251065  22 C  pz              221     -0.251065  23 C  pz        
+   647      0.251065  62 C  pz              661     -0.251065  63 C  pz        
+   147     -0.219571  16 C  pz              161      0.219571  17 C  pz        
+   707     -0.219571  68 C  pz              721      0.219571  69 C  pz        
+   341     -0.215659  35 C  pz              355      0.215659  36 C  pz        
+
+ Vector  211  Occ=0.000000D+00  E= 1.770686D-01  Symmetry=ag
+              MO Center= -1.7D-12,  1.8D-12,  4.2D-14, r^2= 8.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   168      0.486732  18 H  s               170      0.486732  19 H  s         
+   696      0.486732  66 H  s               698      0.486732  67 H  s         
+    34      0.351425   5 H  s                36      0.351425   6 H  s         
+   830      0.351425  79 H  s               832      0.351425  80 H  s         
+   176     -0.334952  20 N  s               190     -0.334952  21 N  s         
+
+ Vector  212  Occ=0.000000D+00  E= 1.771355D-01  Symmetry=b3u
+              MO Center= -1.0D-12, -1.3D-11, -6.3D-14, r^2= 8.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   168      0.483026  18 H  s               170      0.483026  19 H  s         
+   696     -0.483026  66 H  s               698     -0.483026  67 H  s         
+    34      0.354505   5 H  s                36      0.354505   6 H  s         
+   830     -0.354505  79 H  s               832     -0.354505  80 H  s         
+   176     -0.333139  20 N  s               190     -0.333139  21 N  s         
+
+ Vector  213  Occ=0.000000D+00  E= 1.912822D-01  Symmetry=au
+              MO Center= -2.0D-09,  3.0D-10,  3.2D-12, r^2= 5.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   235      0.328762  24 C  pz              249     -0.328762  25 C  pz        
+   619     -0.328762  60 C  pz              633      0.328762  61 C  pz        
+   207     -0.288968  22 C  pz              221      0.288968  23 C  pz        
+   647      0.288968  62 C  pz              661     -0.288968  63 C  pz        
+   281     -0.261766  29 C  pz              295      0.261766  30 C  pz        
+
+ Vector  214  Occ=0.000000D+00  E= 1.952803D-01  Symmetry=ag
+              MO Center= -1.0D-11,  1.9D-12,  7.1D-12, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.470741   5 H  s                36      0.470741   6 H  s         
+   830      0.470741  79 H  s               832      0.470741  80 H  s         
+   418     -0.425517  41 H  s               448     -0.425517  44 H  s         
+   168     -0.416642  18 H  s               170     -0.416642  19 H  s         
+   696     -0.416642  66 H  s               698     -0.416642  67 H  s         
+
+ Vector  215  Occ=0.000000D+00  E= 1.979292D-01  Symmetry=b3u
+              MO Center= -2.5D-12,  2.3D-12,  1.6D-13, r^2= 9.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.586257   5 H  s                36      0.586257   6 H  s         
+   830     -0.586257  79 H  s               832     -0.586257  80 H  s         
+   168     -0.469040  18 H  s               170     -0.469040  19 H  s         
+   696      0.469040  66 H  s               698      0.469040  67 H  s         
+    70     -0.444963   9 C  s                84     -0.444963  10 C  s         
+
+ Vector  216  Occ=0.000000D+00  E= 1.991032D-01  Symmetry=b2u
+              MO Center=  1.9D-14,  5.2D-13,  3.2D-13, r^2= 8.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.510270   5 H  s                36     -0.510270   6 H  s         
+   830      0.510270  79 H  s               832     -0.510270  80 H  s         
+   330      0.482281  33 H  s               332     -0.482281  34 H  s         
+   534      0.482281  51 H  s               536     -0.482281  52 H  s         
+   108      0.450041  12 H  s               110     -0.450041  13 H  s         
+
+ Vector  217  Occ=0.000000D+00  E= 1.992404D-01  Symmetry=b1g
+              MO Center= -1.2D-14,  3.2D-12,  1.3D-13, r^2= 8.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.514410   5 H  s                36     -0.514410   6 H  s         
+   830     -0.514410  79 H  s               832      0.514410  80 H  s         
+   330      0.477647  33 H  s               332     -0.477647  34 H  s         
+   534     -0.477647  51 H  s               536      0.477647  52 H  s         
+   108      0.453333  12 H  s               110     -0.453333  13 H  s         
+
+ Vector  218  Occ=0.000000D+00  E= 2.056367D-01  Symmetry=ag
+              MO Center= -6.7D-12,  1.7D-13,  8.9D-13, r^2= 6.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   418      0.665030  41 H  s               448      0.665030  44 H  s         
+    34      0.461209   5 H  s                36      0.461209   6 H  s         
+   830      0.461209  79 H  s               832      0.461209  80 H  s         
+   330     -0.430204  33 H  s               332     -0.430204  34 H  s         
+   534     -0.430204  51 H  s               536     -0.430204  52 H  s         
+
+ Vector  219  Occ=0.000000D+00  E= 2.107634D-01  Symmetry=b3g
+              MO Center=  1.3D-09,  7.8D-10, -2.6D-14, r^2= 6.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   281      0.236872  29 C  pz              295     -0.236872  30 C  pz        
+   573      0.236872  55 C  pz              587     -0.236872  56 C  pz        
+   235     -0.213582  24 C  pz              249      0.213582  25 C  pz        
+   619     -0.213582  60 C  pz              633      0.213582  61 C  pz        
+   309     -0.210553  31 C  pz              323      0.210553  32 C  pz        
+
+ Vector  220  Occ=0.000000D+00  E= 2.114612D-01  Symmetry=b3u
+              MO Center=  2.5D-12, -6.7D-12, -7.8D-14, r^2= 6.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   330      0.735420  33 H  s               332      0.735420  34 H  s         
+   534     -0.735420  51 H  s               536     -0.735420  52 H  s         
+   279     -0.401628  29 C  px              293     -0.401628  30 C  px        
+   571     -0.401628  55 C  px              585     -0.401628  56 C  px        
+   256      0.396247  26 H  s               258      0.396247  27 H  s         
+
+ Vector  221  Occ=0.000000D+00  E= 2.183018D-01  Symmetry=ag
+              MO Center=  1.6D-11, -1.5D-13,  2.9D-14, r^2= 3.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   418      0.876159  41 H  s               448      0.876159  44 H  s         
+   330      0.516689  33 H  s               332      0.516689  34 H  s         
+   534      0.516689  51 H  s               536      0.516689  52 H  s         
+   424     -0.499615  42 C  s               438     -0.499615  43 C  s         
+   426      0.481725  42 C  py              440     -0.481725  43 C  py        
+
+ Vector  222  Occ=0.000000D+00  E= 2.188396D-01  Symmetry=au
+              MO Center= -3.7D-14,  3.0D-11,  4.1D-13, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    73      0.335050   9 C  pz               87     -0.335050  10 C  pz        
+   781     -0.335050  75 C  pz              795      0.335050  76 C  pz        
+   119     -0.310067  14 C  pz              133      0.310067  15 C  pz        
+   735      0.310067  70 C  pz              749     -0.310067  71 C  pz        
+    45     -0.299584   7 C  pz               59      0.299584   8 C  pz        
+
+ Vector  223  Occ=0.000000D+00  E= 2.227221D-01  Symmetry=b3g
+              MO Center=  2.2D-10,  2.8D-11, -1.4D-12, r^2= 7.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    73      0.270116   9 C  pz               87     -0.270116  10 C  pz        
+   781      0.270116  75 C  pz              795     -0.270116  76 C  pz        
+   119     -0.257667  14 C  pz              133      0.257667  15 C  pz        
+   735     -0.257667  70 C  pz              749      0.257667  71 C  pz        
+    45     -0.234126   7 C  pz               59      0.234126   8 C  pz        
+
+ Vector  224  Occ=0.000000D+00  E= 2.258564D-01  Symmetry=b2u
+              MO Center=  6.0D-12,  3.1D-12,  2.6D-14, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   418      0.883309  41 H  s               448     -0.883309  44 H  s         
+   426      0.859713  42 C  py              440      0.859713  43 C  py        
+    34     -0.594804   5 H  s                36      0.594804   6 H  s         
+   830     -0.594804  79 H  s               832      0.594804  80 H  s         
+   330      0.554075  33 H  s               332     -0.554075  34 H  s         
+
+ Vector  225  Occ=0.000000D+00  E= 2.275111D-01  Symmetry=b1g
+              MO Center=  1.7D-12, -6.4D-13,  1.5D-13, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.697832   5 H  s                36     -0.697832   6 H  s         
+   830     -0.697832  79 H  s               832      0.697832  80 H  s         
+   330     -0.567386  33 H  s               332      0.567386  34 H  s         
+   534      0.567386  51 H  s               536     -0.567386  52 H  s         
+   256     -0.474699  26 H  s               258      0.474699  27 H  s         
+
+ Vector  226  Occ=0.000000D+00  E= 2.310145D-01  Symmetry=b2u
+              MO Center=  7.2D-12,  1.0D-11, -1.8D-13, r^2= 4.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   418      1.372076  41 H  s               448     -1.372076  44 H  s         
+   426      1.299268  42 C  py              440      1.299268  43 C  py        
+   395     -0.774958  39 C  px              409      0.774958  40 C  px        
+   455      0.774958  45 C  px              469     -0.774958  46 C  px        
+   394     -0.620765  39 C  s               408      0.620765  40 C  s         
+
+ Vector  227  Occ=0.000000D+00  E= 2.343372D-01  Symmetry=b1u
+              MO Center=  6.5D-13, -1.4D-11, -1.1D-15, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      0.358968   7 C  pz               59      0.358968   8 C  pz        
+   809      0.358968  77 C  pz              823      0.358968  78 C  pz        
+    73     -0.335221   9 C  pz               87     -0.335221  10 C  pz        
+   781     -0.335221  75 C  pz              795     -0.335221  76 C  pz        
+   101     -0.310902  11 N  pz              767     -0.310902  74 N  pz        
+
+ Vector  228  Occ=0.000000D+00  E= 2.343634D-01  Symmetry=b2g
+              MO Center=  7.3D-13, -2.1D-11,  9.5D-14, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      0.361635   7 C  pz               59      0.361635   8 C  pz        
+   809     -0.361635  77 C  pz              823     -0.361635  78 C  pz        
+    73     -0.338177   9 C  pz               87     -0.338177  10 C  pz        
+   781      0.338177  75 C  pz              795      0.338177  76 C  pz        
+   101     -0.313285  11 N  pz              767      0.313285  74 N  pz        
+
+ Vector  229  Occ=0.000000D+00  E= 2.348875D-01  Symmetry=b3u
+              MO Center=  3.7D-12,  1.1D-14, -3.9D-16, r^2= 1.2D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   108      0.705269  12 H  s               110      0.705269  13 H  s         
+   756     -0.705269  72 H  s               758     -0.705269  73 H  s         
+     2     -0.609232   1 H  s                 4     -0.609232   2 H  s         
+   862      0.609232  83 H  s               864      0.609232  84 H  s         
+   144     -0.539858  16 C  s               158     -0.539858  17 C  s         
+
+ Vector  230  Occ=0.000000D+00  E= 2.352694D-01  Symmetry=ag
+              MO Center= -5.4D-12,  1.0D-13,  3.1D-13, r^2= 1.2D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   108      0.708617  12 H  s               110      0.708617  13 H  s         
+   756      0.708617  72 H  s               758      0.708617  73 H  s         
+     2     -0.601454   1 H  s                 4     -0.601454   2 H  s         
+   862     -0.601454  83 H  s               864     -0.601454  84 H  s         
+   144     -0.551166  16 C  s               158     -0.551166  17 C  s         
+
+ Vector  231  Occ=0.000000D+00  E= 2.364972D-01  Symmetry=b1g
+              MO Center= -3.6D-13,  2.6D-13,  2.6D-14, r^2= 8.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   108      0.684691  12 H  s               110     -0.684691  13 H  s         
+   756     -0.684691  72 H  s               758      0.684691  73 H  s         
+   144     -0.580663  16 C  s               158      0.580663  17 C  s         
+   704      0.580663  68 C  s               718     -0.580663  69 C  s         
+   330     -0.556143  33 H  s               332      0.556143  34 H  s         
+
+ Vector  232  Occ=0.000000D+00  E= 2.367650D-01  Symmetry=b1u
+              MO Center= -5.3D-09, -1.4D-11,  3.8D-12, r^2= 4.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   309     -0.351515  31 C  pz              323     -0.351515  32 C  pz        
+   545     -0.351515  53 C  pz              559     -0.351515  54 C  pz        
+   281      0.337004  29 C  pz              295      0.337004  30 C  pz        
+   573      0.337004  55 C  pz              587      0.337004  56 C  pz        
+   267      0.297575  28 N  pz              601      0.297575  57 N  pz        
+
+ Vector  233  Occ=0.000000D+00  E= 2.370125D-01  Symmetry=b2u
+              MO Center= -4.7D-12,  3.0D-12, -1.2D-13, r^2= 7.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   108      0.657712  12 H  s               110     -0.657712  13 H  s         
+   756      0.657712  72 H  s               758     -0.657712  73 H  s         
+   144     -0.551555  16 C  s               158      0.551555  17 C  s         
+   704     -0.551555  68 C  s               718      0.551555  69 C  s         
+   330     -0.546644  33 H  s               332      0.546644  34 H  s         
+
+ Vector  234  Occ=0.000000D+00  E= 2.371832D-01  Symmetry=b2g
+              MO Center=  5.6D-09, -9.5D-11, -6.2D-14, r^2= 3.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   309     -0.355099  31 C  pz              323     -0.355099  32 C  pz        
+   545      0.355099  53 C  pz              559      0.355099  54 C  pz        
+   281      0.338536  29 C  pz              295      0.338536  30 C  pz        
+   573     -0.338536  55 C  pz              587     -0.338536  56 C  pz        
+   267      0.300133  28 N  pz              601     -0.300133  57 N  pz        
+
+ Vector  235  Occ=0.000000D+00  E= 2.539017D-01  Symmetry=b3u
+              MO Center=  2.8D-12,  9.6D-13,  7.1D-14, r^2= 9.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   256      0.789959  26 H  s               258      0.789959  27 H  s         
+   608     -0.789959  58 H  s               610     -0.789959  59 H  s         
+   204     -0.588327  22 C  s               218     -0.588327  23 C  s         
+   644      0.588327  62 C  s               658      0.588327  63 C  s         
+     2      0.483208   1 H  s                 4      0.483208   2 H  s         
+
+ Vector  236  Occ=0.000000D+00  E= 2.543070D-01  Symmetry=ag
+              MO Center=  9.8D-12,  9.7D-13, -2.3D-12, r^2= 9.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   256      0.776609  26 H  s               258      0.776609  27 H  s         
+   608      0.776609  58 H  s               610      0.776609  59 H  s         
+   204     -0.600940  22 C  s               218     -0.600940  23 C  s         
+   644     -0.600940  62 C  s               658     -0.600940  63 C  s         
+     2      0.487401   1 H  s                 4      0.487401   2 H  s         
+
+ Vector  237  Occ=0.000000D+00  E= 2.603069D-01  Symmetry=au
+              MO Center= -6.8D-11,  6.9D-13,  6.9D-15, r^2= 1.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   341      0.410291  35 C  pz              355     -0.410291  36 C  pz        
+   513     -0.410291  49 C  pz              527      0.410291  50 C  pz        
+   369     -0.264046  37 N  pz              383      0.264046  38 N  pz        
+   485      0.264046  47 N  pz              499     -0.264046  48 N  pz        
+   309     -0.255944  31 C  pz              323      0.255944  32 C  pz        
+
+ Vector  238  Occ=0.000000D+00  E= 2.605620D-01  Symmetry=b2u
+              MO Center= -2.8D-12,  1.2D-13, -3.4D-13, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   256      0.750937  26 H  s               258     -0.750937  27 H  s         
+   608      0.750937  58 H  s               610     -0.750937  59 H  s         
+     2      0.729522   1 H  s                 4     -0.729522   2 H  s         
+   862      0.729522  83 H  s               864     -0.729522  84 H  s         
+    11      0.540397   3 C  px               25     -0.540397   4 C  px        
+
+ Vector  239  Occ=0.000000D+00  E= 2.608514D-01  Symmetry=b1g
+              MO Center=  3.5D-12, -4.9D-12,  2.2D-13, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   256      0.747650  26 H  s               258     -0.747650  27 H  s         
+   608     -0.747650  58 H  s               610      0.747650  59 H  s         
+     2      0.743897   1 H  s                 4     -0.743897   2 H  s         
+   862     -0.743897  83 H  s               864      0.743897  84 H  s         
+    11      0.546964   3 C  px               25     -0.546964   4 C  px        
+
+ Vector  240  Occ=0.000000D+00  E= 2.667428D-01  Symmetry=b3u
+              MO Center= -3.8D-12,  2.0D-12, -1.1D-13, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   108      0.813172  12 H  s               110      0.813172  13 H  s         
+   756     -0.813172  72 H  s               758     -0.813172  73 H  s         
+   256     -0.563189  26 H  s               258     -0.563189  27 H  s         
+   608      0.563189  58 H  s               610      0.563189  59 H  s         
+    10     -0.533792   3 C  s                24     -0.533792   4 C  s         
+
+ Vector  241  Occ=0.000000D+00  E= 2.670201D-01  Symmetry=ag
+              MO Center=  2.2D-12,  7.3D-13, -2.0D-13, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   108      0.800733  12 H  s               110      0.800733  13 H  s         
+   756      0.800733  72 H  s               758      0.800733  73 H  s         
+   256     -0.622532  26 H  s               258     -0.622532  27 H  s         
+   608     -0.622532  58 H  s               610     -0.622532  59 H  s         
+    10     -0.516143   3 C  s                24     -0.516143   4 C  s         
+
+ Vector  242  Occ=0.000000D+00  E= 2.683146D-01  Symmetry=b3u
+              MO Center=  1.3D-11,  1.1D-12,  9.7D-14, r^2= 2.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   366      0.880725  37 N  s               380      0.880725  38 N  s         
+   482     -0.880725  47 N  s               496     -0.880725  48 N  s         
+   232     -0.629094  24 C  s               246     -0.629094  25 C  s         
+   616      0.629094  60 C  s               630      0.629094  61 C  s         
+   339     -0.498240  35 C  px              353     -0.498240  36 C  px        
+
+ Vector  243  Occ=0.000000D+00  E= 2.728548D-01  Symmetry=b2u
+              MO Center=  3.0D-12,  1.6D-13, -2.2D-13, r^2= 1.3D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.813097   1 H  s                 4     -0.813097   2 H  s         
+   862      0.813097  83 H  s               864     -0.813097  84 H  s         
+    12      0.534012   3 C  py               26      0.534012   4 C  py        
+   840      0.534012  81 C  py              854      0.534012  82 C  py        
+   108      0.528710  12 H  s               110     -0.528710  13 H  s         
+
+ Vector  244  Occ=0.000000D+00  E= 2.729964D-01  Symmetry=b1g
+              MO Center=  1.2D-12,  3.7D-13, -3.1D-13, r^2= 1.3D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.799416   1 H  s                 4     -0.799416   2 H  s         
+   862     -0.799416  83 H  s               864      0.799416  84 H  s         
+   108      0.540373  12 H  s               110     -0.540373  13 H  s         
+   756     -0.540373  72 H  s               758      0.540373  73 H  s         
+    12      0.532507   3 C  py               26      0.532507   4 C  py        
+
+ Vector  245  Occ=0.000000D+00  E= 2.830901D-01  Symmetry=ag
+              MO Center= -7.2D-12, -1.1D-12,  3.5D-12, r^2= 2.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   366      1.011941  37 N  s               380      1.011941  38 N  s         
+   482      1.011941  47 N  s               496      1.011941  48 N  s         
+   232     -0.773190  24 C  s               246     -0.773190  25 C  s         
+   616     -0.773190  60 C  s               630     -0.773190  61 C  s         
+   418     -0.758015  41 H  s               448     -0.758015  44 H  s         
+
+ Vector  246  Occ=0.000000D+00  E= 2.954981D-01  Symmetry=b1g
+              MO Center= -3.1D-12,  2.1D-12,  6.8D-13, r^2= 4.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   232      0.820448  24 C  s               246     -0.820448  25 C  s         
+   616     -0.820448  60 C  s               630      0.820448  61 C  s         
+   116      0.751581  14 C  s               130     -0.751581  15 C  s         
+   732     -0.751581  70 C  s               746      0.751581  71 C  s         
+   394      0.747425  39 C  s               408     -0.747425  40 C  s         
+
+ Vector  247  Occ=0.000000D+00  E= 2.964266D-01  Symmetry=b2u
+              MO Center=  9.5D-12,  1.2D-13,  6.5D-13, r^2= 5.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   116      0.840090  14 C  s               130     -0.840090  15 C  s         
+   732      0.840090  70 C  s               746     -0.840090  71 C  s         
+   232      0.771930  24 C  s               246     -0.771930  25 C  s         
+   616      0.771930  60 C  s               630     -0.771930  61 C  s         
+   176     -0.643020  20 N  s               190      0.643020  21 N  s         
+
+ Vector  248  Occ=0.000000D+00  E= 3.023923D-01  Symmetry=b3g
+              MO Center=  8.7D-13,  1.1D-10, -1.3D-14, r^2= 7.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   397      0.470294  39 C  pz              411     -0.470294  40 C  pz        
+   457      0.470294  45 C  pz              471     -0.470294  46 C  pz        
+   427     -0.464678  42 C  pz              441      0.464678  43 C  pz        
+   393      0.301124  39 C  pz              407     -0.301124  40 C  pz        
+   453      0.301124  45 C  pz              467     -0.301124  46 C  pz        
+
+ Vector  249  Occ=0.000000D+00  E= 3.048360D-01  Symmetry=b3u
+              MO Center=  1.1D-12, -1.7D-12, -1.6D-13, r^2= 9.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      1.092785   7 C  s                56      1.092785   8 C  s         
+   806     -1.092785  77 C  s               820     -1.092785  78 C  s         
+   116     -0.966660  14 C  s               130     -0.966660  15 C  s         
+   732      0.966660  70 C  s               746      0.966660  71 C  s         
+   145     -0.571797  16 C  px              159     -0.571797  17 C  px        
+
+ Vector  250  Occ=0.000000D+00  E= 3.055864D-01  Symmetry=ag
+              MO Center=  2.0D-11,  1.9D-13, -3.8D-12, r^2= 9.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      1.127814   7 C  s                56      1.127814   8 C  s         
+   806      1.127814  77 C  s               820      1.127814  78 C  s         
+   116     -1.031781  14 C  s               130     -1.031781  15 C  s         
+   732     -1.031781  70 C  s               746     -1.031781  71 C  s         
+    72     -0.571617   9 C  py               86      0.571617  10 C  py        
+
+ Vector  251  Occ=0.000000D+00  E= 3.085889D-01  Symmetry=b1g
+              MO Center= -1.8D-12,  2.7D-12, -8.0D-14, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   116      0.913539  14 C  s               130     -0.913539  15 C  s         
+   732     -0.913539  70 C  s               746      0.913539  71 C  s         
+   394     -0.802651  39 C  s               408      0.802651  40 C  s         
+   454      0.802651  45 C  s               468     -0.802651  46 C  s         
+   425     -0.627867  42 C  px              439      0.627867  43 C  px        
+
+ Vector  252  Occ=0.000000D+00  E= 3.114576D-01  Symmetry=b2u
+              MO Center= -3.9D-12, -2.4D-12,  1.1D-14, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   232      0.849303  24 C  s               246     -0.849303  25 C  s         
+   616      0.849303  60 C  s               630     -0.849303  61 C  s         
+   116     -0.751118  14 C  s               130      0.751118  15 C  s         
+   732     -0.751118  70 C  s               746      0.751118  71 C  s         
+   205     -0.659068  22 C  px              219      0.659068  23 C  px        
+
+ Vector  253  Occ=0.000000D+00  E= 3.130440D-01  Symmetry=b3u
+              MO Center= -1.2D-12,  1.6D-12,  1.7D-13, r^2= 6.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306      0.759818  31 C  s               320      0.759818  32 C  s         
+   542     -0.759818  53 C  s               556     -0.759818  54 C  s         
+   232     -0.645535  24 C  s               246     -0.645535  25 C  s         
+   616      0.645535  60 C  s               630      0.645535  61 C  s         
+   176      0.538815  20 N  s               190      0.538815  21 N  s         
+
+ Vector  254  Occ=0.000000D+00  E= 3.147938D-01  Symmetry=ag
+              MO Center=  1.2D-11,  7.7D-14,  2.2D-11, r^2= 5.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306      0.730704  31 C  s               320      0.730704  32 C  s         
+   542      0.730704  53 C  s               556      0.730704  54 C  s         
+   232     -0.555969  24 C  s               246     -0.555969  25 C  s         
+   616     -0.555969  60 C  s               630     -0.555969  61 C  s         
+   366     -0.504122  37 N  s               380     -0.504122  38 N  s         
+
+ Vector  255  Occ=0.000000D+00  E= 3.173015D-01  Symmetry=b1g
+              MO Center=  4.8D-12, -1.6D-12,  6.2D-14, r^2= 5.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   425      0.848875  42 C  px              439     -0.848875  43 C  px        
+   232     -0.709611  24 C  s               246      0.709611  25 C  s         
+   616      0.709611  60 C  s               630     -0.709611  61 C  s         
+   394      0.705458  39 C  s               408     -0.705458  40 C  s         
+   454     -0.705458  45 C  s               468      0.705458  46 C  s         
+
+ Vector  256  Occ=0.000000D+00  E= 3.225370D-01  Symmetry=b2u
+              MO Center=  4.5D-12, -7.1D-13,  9.6D-13, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.590948   7 C  s                56     -0.590948   8 C  s         
+   806      0.590948  77 C  s               820     -0.590948  78 C  s         
+    71      0.560200   9 C  px               85     -0.560200  10 C  px        
+   278     -0.558154  29 C  s               292      0.558154  30 C  s         
+   570     -0.558154  55 C  s               584      0.558154  56 C  s         
+
+ Vector  257  Occ=0.000000D+00  E= 3.345364D-01  Symmetry=b1g
+              MO Center=  7.5D-12,  2.2D-12, -2.2D-14, r^2= 8.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.708357   3 C  py               26      0.708357   4 C  py        
+   204      0.711708  22 C  s               218     -0.711708  23 C  s         
+   644     -0.711708  62 C  s               658      0.711708  63 C  s         
+   840     -0.708357  81 C  py              854     -0.708357  82 C  py        
+    42      0.657341   7 C  s                56     -0.657341   8 C  s         
+
+ Vector  258  Occ=0.000000D+00  E= 3.349755D-01  Symmetry=b2u
+              MO Center=  1.6D-11,  2.6D-12, -2.3D-13, r^2= 8.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204      0.716441  22 C  s               218     -0.716441  23 C  s         
+   644      0.716441  62 C  s               658     -0.716441  63 C  s         
+   176     -0.625914  20 N  s               190      0.625914  21 N  s         
+   672     -0.625914  64 N  s               686      0.625914  65 N  s         
+   338      0.591225  35 C  s               352     -0.591225  36 C  s         
+
+ Vector  259  Occ=0.000000D+00  E= 3.351813D-01  Symmetry=ag
+              MO Center=  9.4D-12,  1.1D-12,  7.1D-12, r^2= 4.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      0.798686  42 C  s               438      0.798686  43 C  s         
+   394     -0.579753  39 C  s               408     -0.579753  40 C  s         
+   454     -0.579753  45 C  s               468     -0.579753  46 C  s         
+   338     -0.547219  35 C  s               352     -0.547219  36 C  s         
+   510     -0.547219  49 C  s               524     -0.547219  50 C  s         
+
+ Vector  260  Occ=0.000000D+00  E= 3.399907D-01  Symmetry=b3u
+              MO Center=  5.0D-13, -3.0D-12, -1.7D-13, r^2= 8.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      0.647211   9 C  s                84      0.647211  10 C  s         
+   778     -0.647211  75 C  s               792     -0.647211  76 C  s         
+   116     -0.633870  14 C  s               130     -0.633870  15 C  s         
+   732      0.633870  70 C  s               746      0.633870  71 C  s         
+   232     -0.535914  24 C  s               246     -0.535914  25 C  s         
+
+ Vector  261  Occ=0.000000D+00  E= 3.465588D-01  Symmetry=ag
+              MO Center=  5.4D-12,  8.5D-13,  3.7D-12, r^2= 9.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      0.871178  11 N  s               764      0.871178  74 N  s         
+   116      0.672912  14 C  s               130      0.672912  15 C  s         
+   732      0.672912  70 C  s               746      0.672912  71 C  s         
+    70     -0.580365   9 C  s                84     -0.580365  10 C  s         
+   778     -0.580365  75 C  s               792     -0.580365  76 C  s         
+
+ Vector  262  Occ=0.000000D+00  E= 3.482820D-01  Symmetry=b1g
+              MO Center=  4.1D-12, -3.5D-12, -1.8D-13, r^2= 4.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   425      1.100015  42 C  px              439     -1.100015  43 C  px        
+   394      0.814883  39 C  s               408     -0.814883  40 C  s         
+   454     -0.814883  45 C  s               468      0.814883  46 C  s         
+   395      0.633795  39 C  px              409     -0.633795  40 C  px        
+   455      0.633795  45 C  px              469     -0.633795  46 C  px        
+
+ Vector  263  Occ=0.000000D+00  E= 3.501541D-01  Symmetry=b3u
+              MO Center= -3.2D-13,  5.8D-12,  4.7D-15, r^2= 6.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264     -0.860601  28 N  s               598      0.860601  57 N  s         
+    98      0.810023  11 N  s               764     -0.810023  74 N  s         
+   307     -0.530421  31 C  px              321     -0.530421  32 C  px        
+   543     -0.530421  53 C  px              557     -0.530421  54 C  px        
+   330     -0.491635  33 H  s               332     -0.491635  34 H  s         
+
+ Vector  264  Occ=0.000000D+00  E= 3.610970D-01  Symmetry=b2u
+              MO Center=  4.8D-12,  6.6D-13, -5.4D-13, r^2= 4.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338      1.014749  35 C  s               352     -1.014749  36 C  s         
+   510      1.014749  49 C  s               524     -1.014749  50 C  s         
+   232     -0.620372  24 C  s               246      0.620372  25 C  s         
+   616     -0.620372  60 C  s               630      0.620372  61 C  s         
+   396     -0.598049  39 C  py              410     -0.598049  40 C  py        
+
+ Vector  265  Occ=0.000000D+00  E= 3.652791D-01  Symmetry=b3u
+              MO Center= -3.3D-12,  3.8D-12, -3.3D-13, r^2= 9.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      1.015481   7 C  s                56      1.015481   8 C  s         
+   806     -1.015481  77 C  s               820     -1.015481  78 C  s         
+   232     -0.861737  24 C  s               246     -0.861737  25 C  s         
+   616      0.861737  60 C  s               630      0.861737  61 C  s         
+   116     -0.734256  14 C  s               130     -0.734256  15 C  s         
+
+ Vector  266  Occ=0.000000D+00  E= 3.667122D-01  Symmetry=ag
+              MO Center= -6.1D-12, -4.5D-13, -7.1D-12, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      1.015791   7 C  s                56      1.015791   8 C  s         
+   806      1.015791  77 C  s               820      1.015791  78 C  s         
+   232     -0.890019  24 C  s               246     -0.890019  25 C  s         
+   616     -0.890019  60 C  s               630     -0.890019  61 C  s         
+   116     -0.727120  14 C  s               130     -0.727120  15 C  s         
+
+ Vector  267  Occ=0.000000D+00  E= 3.693802D-01  Symmetry=b2u
+              MO Center= -1.4D-12,  3.2D-12,  4.1D-13, r^2= 8.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   117      0.706651  14 C  px              131     -0.706651  15 C  px        
+   733     -0.706651  70 C  px              747      0.706651  71 C  px        
+   176     -0.651191  20 N  s               190      0.651191  21 N  s         
+   672     -0.651191  64 N  s               686      0.651191  65 N  s         
+    12      0.619685   3 C  py               26      0.619685   4 C  py        
+
+ Vector  268  Occ=0.000000D+00  E= 3.708300D-01  Symmetry=b1g
+              MO Center=  1.3D-12,  1.3D-12,  9.9D-14, r^2= 6.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   168      0.708880  18 H  s               170     -0.708880  19 H  s         
+   696     -0.708880  66 H  s               698      0.708880  67 H  s         
+   425      0.628627  42 C  px              439     -0.628627  43 C  px        
+   279     -0.492860  29 C  px              293      0.492860  30 C  px        
+   571     -0.492860  55 C  px              585      0.492860  56 C  px        
+
+ Vector  269  Occ=0.000000D+00  E= 3.810481D-01  Symmetry=b1g
+              MO Center= -2.0D-12, -1.4D-12,  1.6D-12, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   232      1.032846  24 C  s               246     -1.032846  25 C  s         
+   616     -1.032846  60 C  s               630      1.032846  61 C  s         
+   204     -0.611847  22 C  s               218      0.611847  23 C  s         
+   308      0.613792  31 C  py              322      0.613792  32 C  py        
+   544     -0.613792  53 C  py              558     -0.613792  54 C  py        
+
+ Vector  270  Occ=0.000000D+00  E= 3.946123D-01  Symmetry=ag
+              MO Center=  1.1D-11, -7.6D-13, -1.4D-13, r^2= 5.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      1.791122  28 N  s               598      1.791122  57 N  s         
+   308     -1.136239  31 C  py              322      1.136239  32 C  py        
+   544     -1.136239  53 C  py              558      1.136239  54 C  py        
+    98     -0.932467  11 N  s               764     -0.932467  74 N  s         
+   306     -0.873190  31 C  s               320     -0.873190  32 C  s         
+
+ Vector  271  Occ=0.000000D+00  E= 3.957628D-01  Symmetry=b3u
+              MO Center=  3.4D-12,  8.2D-13, -1.2D-13, r^2= 5.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   394      1.052767  39 C  s               408      1.052767  40 C  s         
+   454     -1.052767  45 C  s               468     -1.052767  46 C  s         
+   425      0.913429  42 C  px              439      0.913429  43 C  px        
+    98     -0.892222  11 N  s               764      0.892222  74 N  s         
+   264      0.863287  28 N  s               598     -0.863287  57 N  s         
+
+ Vector  272  Occ=0.000000D+00  E= 3.970083D-01  Symmetry=b2u
+              MO Center=  5.2D-13,  8.4D-13, -6.5D-13, r^2= 6.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   116      1.008569  14 C  s               130     -1.008569  15 C  s         
+   732      1.008569  70 C  s               746     -1.008569  71 C  s         
+   338      0.898745  35 C  s               352     -0.898745  36 C  s         
+   510      0.898745  49 C  s               524     -0.898745  50 C  s         
+   144     -0.804237  16 C  s               158      0.804237  17 C  s         
+
+ Vector  273  Occ=0.000000D+00  E= 4.040379D-01  Symmetry=b3u
+              MO Center= -3.7D-12, -4.4D-11, -3.5D-16, r^2= 5.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      1.963731  28 N  s               598     -1.963731  57 N  s         
+   306     -1.022725  31 C  s               320     -1.022725  32 C  s         
+   542      1.022725  53 C  s               556      1.022725  54 C  s         
+   308     -0.991945  31 C  py              322      0.991945  32 C  py        
+   544      0.991945  53 C  py              558     -0.991945  54 C  py        
+
+ Vector  274  Occ=0.000000D+00  E= 4.043222D-01  Symmetry=ag
+              MO Center=  4.9D-12,  2.6D-12,  5.3D-12, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      1.658614  28 N  s               598      1.658614  57 N  s         
+    98      1.076046  11 N  s               764      1.076046  74 N  s         
+    42     -1.021207   7 C  s                56     -1.021207   8 C  s         
+   806     -1.021207  77 C  s               820     -1.021207  78 C  s         
+   232     -1.005369  24 C  s               246     -1.005369  25 C  s         
+
+ Vector  275  Occ=0.000000D+00  E= 4.083977D-01  Symmetry=b1g
+              MO Center=  6.4D-12,  1.5D-12,  2.1D-13, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144     -1.079205  16 C  s               158      1.079205  17 C  s         
+   704      1.079205  68 C  s               718     -1.079205  69 C  s         
+   116      1.059578  14 C  s               130     -1.059578  15 C  s         
+   732     -1.059578  70 C  s               746      1.059578  71 C  s         
+   338      0.976320  35 C  s               352     -0.976320  36 C  s         
+
+ Vector  276  Occ=0.000000D+00  E= 4.104953D-01  Symmetry=b3u
+              MO Center= -1.5D-11,  3.5D-12,  4.0D-14, r^2= 3.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   425      1.337808  42 C  px              439      1.337808  43 C  px        
+   394      1.196722  39 C  s               408      1.196722  40 C  s         
+   454     -1.196722  45 C  s               468     -1.196722  46 C  s         
+   366     -0.958797  37 N  s               380     -0.958797  38 N  s         
+   482      0.958797  47 N  s               496      0.958797  48 N  s         
+
+ Vector  277  Occ=0.000000D+00  E= 4.185186D-01  Symmetry=ag
+              MO Center=  5.0D-09,  8.8D-09,  1.8D-12, r^2= 3.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   426      1.006668  42 C  py              440     -1.006668  43 C  py        
+   424      0.802690  42 C  s               438      0.802690  43 C  s         
+   395     -0.755689  39 C  px              409     -0.755689  40 C  px        
+   455      0.755689  45 C  px              469      0.755689  46 C  px        
+   418      0.724754  41 H  s               448      0.724754  44 H  s         
+
+ Vector  278  Occ=0.000000D+00  E= 4.189680D-01  Symmetry=b2u
+              MO Center= -8.1D-12, -8.5D-09, -1.1D-13, r^2= 5.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   339      1.229022  35 C  px              353     -1.229022  36 C  px        
+   366     -1.233844  37 N  s               380      1.233844  38 N  s         
+   482     -1.233844  47 N  s               496      1.233844  48 N  s         
+   511     -1.229022  49 C  px              525      1.229022  50 C  px        
+   204     -1.016337  22 C  s               218      1.016337  23 C  s         
+
+ Vector  279  Occ=0.000000D+00  E= 4.349203D-01  Symmetry=b3u
+              MO Center= -4.5D-09,  4.6D-12, -4.1D-14, r^2= 5.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      1.416146  28 N  s               598     -1.416146  57 N  s         
+   308     -1.353360  31 C  py              322      1.353360  32 C  py        
+   544      1.353360  53 C  py              558     -1.353360  54 C  py        
+   233     -1.155015  24 C  px              247     -1.155015  25 C  px        
+   617     -1.155015  60 C  px              631     -1.155015  61 C  px        
+
+ Vector  280  Occ=0.000000D+00  E= 4.375435D-01  Symmetry=b1g
+              MO Center=  1.6D-13, -2.1D-12, -2.6D-13, r^2= 3.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   366      1.952989  37 N  s               380     -1.952989  38 N  s         
+   482     -1.952989  47 N  s               496      1.952989  48 N  s         
+   339     -1.619743  35 C  px              353      1.619743  36 C  px        
+   511     -1.619743  49 C  px              525      1.619743  50 C  px        
+   278     -1.174449  29 C  s               292      1.174449  30 C  s         
+
+ Vector  281  Occ=0.000000D+00  E= 4.397523D-01  Symmetry=b2u
+              MO Center= -5.4D-12, -4.8D-10,  5.9D-13, r^2= 3.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      1.326092  42 C  s               438     -1.326092  43 C  s         
+   278      1.175647  29 C  s               292     -1.175647  30 C  s         
+   570      1.175647  55 C  s               584     -1.175647  56 C  s         
+   366     -1.133377  37 N  s               380      1.133377  38 N  s         
+   482     -1.133377  47 N  s               496      1.133377  48 N  s         
+
+ Vector  282  Occ=0.000000D+00  E= 4.481199D-01  Symmetry=ag
+              MO Center=  4.1D-13, -3.4D-12,  3.1D-12, r^2= 5.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   233      1.029736  24 C  px              247      1.029736  25 C  px        
+   617     -1.029736  60 C  px              631     -1.029736  61 C  px        
+   308      0.881571  31 C  py              322     -0.881571  32 C  py        
+   544      0.881571  53 C  py              558     -0.881571  54 C  py        
+   117      0.849995  14 C  px              131      0.849995  15 C  px        
+
+ Vector  283  Occ=0.000000D+00  E= 4.615450D-01  Symmetry=b2u
+              MO Center=  6.9D-12, -1.4D-11, -1.7D-14, r^2= 3.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      1.776505  42 C  s               438     -1.776505  43 C  s         
+   339      1.381347  35 C  px              353     -1.381347  36 C  px        
+   511     -1.381347  49 C  px              525      1.381347  50 C  px        
+   366     -1.318149  37 N  s               380      1.318149  38 N  s         
+   482     -1.318149  47 N  s               496      1.318149  48 N  s         
+
+ Vector  284  Occ=0.000000D+00  E= 4.666127D-01  Symmetry=b3u
+              MO Center= -3.2D-10,  5.6D-12,  7.7D-14, r^2= 4.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   394      1.693786  39 C  s               408      1.693786  40 C  s         
+   454     -1.693786  45 C  s               468     -1.693786  46 C  s         
+   425      1.358825  42 C  px              439      1.358825  43 C  px        
+   338     -0.784312  35 C  s               352     -0.784312  36 C  s         
+   510      0.784312  49 C  s               524      0.784312  50 C  s         
+
+ Vector  285  Occ=0.000000D+00  E= 4.699924D-01  Symmetry=b1g
+              MO Center= -3.2D-13,  7.1D-13, -2.0D-13, r^2= 5.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   339      1.094267  35 C  px              353     -1.094267  36 C  px        
+   511      1.094267  49 C  px              525     -1.094267  50 C  px        
+   233      0.931225  24 C  px              247     -0.931225  25 C  px        
+   617      0.931225  60 C  px              631     -0.931225  61 C  px        
+   366     -0.925990  37 N  s               380      0.925990  38 N  s         
+
+ Vector  286  Occ=0.000000D+00  E= 4.766910D-01  Symmetry=ag
+              MO Center=  4.6D-12, -3.1D-12,  5.8D-13, r^2= 6.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      1.066736   9 C  s                84      1.066736  10 C  s         
+   778      1.066736  75 C  s               792      1.066736  76 C  s         
+   424      0.940658  42 C  s               438      0.940658  43 C  s         
+   306     -0.901928  31 C  s               320     -0.901928  32 C  s         
+   542     -0.901928  53 C  s               556     -0.901928  54 C  s         
+
+ Vector  287  Occ=0.000000D+00  E= 4.824460D-01  Symmetry=b2u
+              MO Center=  4.1D-13,  4.1D-11,  7.1D-14, r^2= 5.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   366      1.614746  37 N  s               380     -1.614746  38 N  s         
+   482      1.614746  47 N  s               496     -1.614746  48 N  s         
+   424     -1.408913  42 C  s               438      1.408913  43 C  s         
+   306     -1.338359  31 C  s               320      1.338359  32 C  s         
+   542     -1.338359  53 C  s               556      1.338359  54 C  s         
+
+ Vector  288  Occ=0.000000D+00  E= 4.831869D-01  Symmetry=b1g
+              MO Center=  6.6D-12, -6.5D-12, -1.5D-12, r^2= 5.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338     -1.148742  35 C  s               352      1.148742  36 C  s         
+   510      1.148742  49 C  s               524     -1.148742  50 C  s         
+   306     -1.073224  31 C  s               320      1.073224  32 C  s         
+   542      1.073224  53 C  s               556     -1.073224  54 C  s         
+    70      1.058674   9 C  s                84     -1.058674  10 C  s         
+
+ Vector  289  Occ=0.000000D+00  E= 4.849584D-01  Symmetry=b3u
+              MO Center=  1.3D-10,  8.5D-13,  1.3D-13, r^2= 8.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      1.324347   9 C  s                84      1.324347  10 C  s         
+   778     -1.324347  75 C  s               792     -1.324347  76 C  s         
+   394     -1.119990  39 C  s               408     -1.119990  40 C  s         
+   454      1.119990  45 C  s               468      1.119990  46 C  s         
+   117      0.979690  14 C  px              131      0.979690  15 C  px        
+
+ Vector  290  Occ=0.000000D+00  E= 4.849793D-01  Symmetry=ag
+              MO Center= -2.8D-12, -1.2D-12,  7.5D-12, r^2= 5.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      1.140230  42 C  s               438      1.140230  43 C  s         
+   116      0.880274  14 C  s               130      0.880274  15 C  s         
+   732      0.880274  70 C  s               746      0.880274  71 C  s         
+    70     -0.848091   9 C  s                84     -0.848091  10 C  s         
+   778     -0.848091  75 C  s               792     -0.848091  76 C  s         
+
+ Vector  291  Occ=0.000000D+00  E= 4.993467D-01  Symmetry=b1g
+              MO Center= -1.8D-12, -3.4D-13, -1.5D-14, r^2= 3.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   425      1.075155  42 C  px              439     -1.075155  43 C  px        
+   395      1.050602  39 C  px              409     -1.050602  40 C  px        
+   455      1.050602  45 C  px              469     -1.050602  46 C  px        
+   306     -0.915787  31 C  s               320      0.915787  32 C  s         
+   542      0.915787  53 C  s               556     -0.915787  54 C  s         
+
+ Vector  292  Occ=0.000000D+00  E= 4.994346D-01  Symmetry=b3u
+              MO Center=  1.3D-10, -1.3D-11,  7.2D-15, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      1.658375  29 C  s               292      1.658375  30 C  s         
+   570     -1.658375  55 C  s               584     -1.658375  56 C  s         
+   308      1.294437  31 C  py              322     -1.294437  32 C  py        
+   544     -1.294437  53 C  py              558      1.294437  54 C  py        
+    98     -1.266426  11 N  s               764      1.266426  74 N  s         
+
+ Vector  293  Occ=0.000000D+00  E= 5.032145D-01  Symmetry=b2u
+              MO Center=  3.1D-12, -2.7D-10, -2.1D-12, r^2= 3.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338      1.145613  35 C  s               352     -1.145613  36 C  s         
+   510      1.145613  49 C  s               524     -1.145613  50 C  s         
+    10      0.857932   3 C  s                24     -0.857932   4 C  s         
+   838      0.857932  81 C  s               852     -0.857932  82 C  s         
+   233     -0.816992  24 C  px              247      0.816992  25 C  px        
+
+ Vector  294  Occ=0.000000D+00  E= 5.043965D-01  Symmetry=ag
+              MO Center= -2.7D-12,  8.7D-12,  6.3D-14, r^2= 5.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      1.549161  29 C  s               292      1.549161  30 C  s         
+   570      1.549161  55 C  s               584      1.549161  56 C  s         
+   308      1.409667  31 C  py              322     -1.409667  32 C  py        
+   544      1.409667  53 C  py              558     -1.409667  54 C  py        
+   264     -1.173378  28 N  s               598     -1.173378  57 N  s         
+
+ Vector  295  Occ=0.000000D+00  E= 5.188841D-01  Symmetry=b2u
+              MO Center= -6.6D-12,  1.9D-10, -4.2D-14, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   205      1.089964  22 C  px              219     -1.089964  23 C  px        
+   645     -1.089964  62 C  px              659      1.089964  63 C  px        
+   145      1.071205  16 C  px              159     -1.071205  17 C  px        
+   705     -1.071205  68 C  px              719      1.071205  69 C  px        
+   234      0.818019  24 C  py              248      0.818019  25 C  py        
+
+ Vector  296  Occ=0.000000D+00  E= 5.193181D-01  Symmetry=b1g
+              MO Center= -1.9D-09,  4.7D-09,  8.2D-13, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   205      1.162490  22 C  px              219     -1.162490  23 C  px        
+   645      1.162490  62 C  px              659     -1.162490  63 C  px        
+   145      1.123989  16 C  px              159     -1.123989  17 C  px        
+   705      1.123989  68 C  px              719     -1.123989  69 C  px        
+   234      0.817924  24 C  py              248      0.817924  25 C  py        
+
+ Vector  297  Occ=0.000000D+00  E= 5.280997D-01  Symmetry=ag
+              MO Center= -9.1D-12, -1.7D-11,  1.2D-12, r^2= 5.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   233      1.593722  24 C  px              247      1.593722  25 C  px        
+   617     -1.593722  60 C  px              631     -1.593722  61 C  px        
+   279      1.397298  29 C  px              293      1.397298  30 C  px        
+   571     -1.397298  55 C  px              585     -1.397298  56 C  px        
+   264     -1.329996  28 N  s               598     -1.329996  57 N  s         
+
+ Vector  298  Occ=0.000000D+00  E= 5.292546D-01  Symmetry=b2u
+              MO Center=  1.1D-09,  1.2D-10, -3.8D-13, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   117     -1.373655  14 C  px              131      1.373655  15 C  px        
+   733      1.373655  70 C  px              747     -1.373655  71 C  px        
+    72      1.315002   9 C  py               86      1.315002  10 C  py        
+   780      1.315002  75 C  py              794      1.315002  76 C  py        
+    44      1.195326   7 C  py               58      1.195326   8 C  py        
+
+ Vector  299  Occ=0.000000D+00  E= 5.300958D-01  Symmetry=b1g
+              MO Center=  1.0D-12, -1.3D-12, -4.2D-14, r^2= 9.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   117     -1.353330  14 C  px              131      1.353330  15 C  px        
+   733     -1.353330  70 C  px              747      1.353330  71 C  px        
+    72      1.332329   9 C  py               86      1.332329  10 C  py        
+   780     -1.332329  75 C  py              794     -1.332329  76 C  py        
+    44      1.255835   7 C  py               58      1.255835   8 C  py        
+
+ Vector  300  Occ=0.000000D+00  E= 5.306939D-01  Symmetry=b3u
+              MO Center= -7.9D-12, -5.7D-09, -1.5D-13, r^2= 7.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      1.356636  11 N  s               764     -1.356636  74 N  s         
+   205      1.172006  22 C  px              219      1.172006  23 C  px        
+   645      1.172006  62 C  px              659      1.172006  63 C  px        
+   116     -1.061714  14 C  s               130     -1.061714  15 C  s         
+   732      1.061714  70 C  s               746      1.061714  71 C  s         
+
+ Vector  301  Occ=0.000000D+00  E= 5.310938D-01  Symmetry=ag
+              MO Center= -2.3D-12, -9.5D-14, -3.3D-12, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      1.255547  11 N  s               764      1.255547  74 N  s         
+   205      1.154027  22 C  px              219      1.154027  23 C  px        
+   645     -1.154027  62 C  px              659     -1.154027  63 C  px        
+   116     -1.102916  14 C  s               130     -1.102916  15 C  s         
+   732     -1.102916  70 C  s               746     -1.102916  71 C  s         
+
+ Vector  302  Occ=0.000000D+00  E= 5.388775D-01  Symmetry=b3u
+              MO Center= -4.1D-10,  1.3D-10,  5.1D-13, r^2= 4.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   233      1.604689  24 C  px              247      1.604689  25 C  px        
+   617      1.604689  60 C  px              631      1.604689  61 C  px        
+   279      1.435185  29 C  px              293      1.435185  30 C  px        
+   571      1.435185  55 C  px              585      1.435185  56 C  px        
+   176      1.236465  20 N  s               190      1.236465  21 N  s         
+
+ Vector  303  Occ=0.000000D+00  E= 5.456808D-01  Symmetry=b1g
+              MO Center= -1.4D-12,  2.1D-12, -6.5D-13, r^2= 9.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.626946   3 C  py               26      1.626946   4 C  py        
+   840     -1.626946  81 C  py              854     -1.626946  82 C  py        
+    10      1.452190   3 C  s                24     -1.452190   4 C  s         
+   838     -1.452190  81 C  s               852      1.452190  82 C  s         
+    44     -1.172219   7 C  py               58     -1.172219   8 C  py        
+
+ Vector  304  Occ=0.000000D+00  E= 5.464299D-01  Symmetry=b2u
+              MO Center= -1.8D-10,  8.3D-11,  3.7D-13, r^2= 9.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.658868   3 C  py               26      1.658868   4 C  py        
+   840      1.658868  81 C  py              854      1.658868  82 C  py        
+    10      1.522489   3 C  s                24     -1.522489   4 C  s         
+   838      1.522489  81 C  s               852     -1.522489  82 C  s         
+    44     -1.184701   7 C  py               58     -1.184701   8 C  py        
+
+ Vector  305  Occ=0.000000D+00  E= 5.658382D-01  Symmetry=b1g
+              MO Center=  4.5D-12,  3.3D-13, -1.5D-13, r^2= 2.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   340      1.745891  35 C  py              354      1.745891  36 C  py        
+   512     -1.745891  49 C  py              526     -1.745891  50 C  py        
+   308     -1.527848  31 C  py              322     -1.527848  32 C  py        
+   544      1.527848  53 C  py              558      1.527848  54 C  py        
+   425     -1.443336  42 C  px              439      1.443336  43 C  px        
+
+ Vector  306  Occ=0.000000D+00  E= 5.672504D-01  Symmetry=b1u
+              MO Center=  3.4D-14, -4.4D-14,  7.2D-14, r^2= 8.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   393      0.364264  39 C  pz              407      0.364264  40 C  pz        
+   453      0.364264  45 C  pz              467      0.364264  46 C  pz        
+   423      0.284588  42 C  pz              437      0.284588  43 C  pz        
+   397     -0.274984  39 C  pz              411     -0.274984  40 C  pz        
+   457     -0.274984  45 C  pz              471     -0.274984  46 C  pz        
+
+ Vector  307  Occ=0.000000D+00  E= 5.714966D-01  Symmetry=b2u
+              MO Center=  8.8D-10, -2.9D-12,  1.4D-13, r^2= 2.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   340      2.251908  35 C  py              354      2.251908  36 C  py        
+   512      2.251908  49 C  py              526      2.251908  50 C  py        
+   308     -1.341775  31 C  py              322     -1.341775  32 C  py        
+   544     -1.341775  53 C  py              558     -1.341775  54 C  py        
+   266     -1.198728  28 N  py              600     -1.198728  57 N  py        
+
+ Vector  308  Occ=0.000000D+00  E= 5.804792D-01  Symmetry=b2g
+              MO Center=  6.7D-12,  1.2D-14, -4.4D-15, r^2= 3.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   337      0.290130  35 C  pz              351      0.290130  36 C  pz        
+   509     -0.290130  49 C  pz              523     -0.290130  50 C  pz        
+   341     -0.227997  35 C  pz              355     -0.227997  36 C  pz        
+   513      0.227997  49 C  pz              527      0.227997  50 C  pz        
+   277      0.222300  29 C  pz              291      0.222300  30 C  pz        
+
+ Vector  309  Occ=0.000000D+00  E= 5.817321D-01  Symmetry=b2u
+              MO Center= -1.1D-10, -3.4D-11,  3.4D-14, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      1.458299  29 C  s               292     -1.458299  30 C  s         
+   570      1.458299  55 C  s               584     -1.458299  56 C  s         
+   307      1.267042  31 C  px              321     -1.267042  32 C  px        
+   543     -1.267042  53 C  px              557      1.267042  54 C  px        
+    42      1.045942   7 C  s                56     -1.045942   8 C  s         
+
+ Vector  310  Occ=0.000000D+00  E= 5.820800D-01  Symmetry=b1g
+              MO Center= -3.6D-12, -1.1D-12,  2.5D-13, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      1.342623  29 C  s               292     -1.342623  30 C  s         
+   570     -1.342623  55 C  s               584      1.342623  56 C  s         
+   307      1.298762  31 C  px              321     -1.298762  32 C  px        
+   543      1.298762  53 C  px              557     -1.298762  54 C  px        
+    42      1.118029   7 C  s                56     -1.118029   8 C  s         
+
+ Vector  311  Occ=0.000000D+00  E= 5.878758D-01  Symmetry=b1u
+              MO Center= -4.5D-13, -1.5D-13, -6.7D-14, r^2= 6.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    69      0.187747   9 C  pz               83      0.187747  10 C  pz        
+   777      0.187747  75 C  pz              791      0.187747  76 C  pz        
+   277      0.186415  29 C  pz              291      0.186415  30 C  pz        
+   569      0.186415  55 C  pz              583      0.186415  56 C  pz        
+    73     -0.162537   9 C  pz               87     -0.162537  10 C  pz        
+
+ Vector  312  Occ=0.000000D+00  E= 5.938688D-01  Symmetry=ag
+              MO Center=  1.7D-07,  9.9D-10, -4.0D-12, r^2= 5.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      1.565482  29 C  s               292      1.565482  30 C  s         
+   570      1.565482  55 C  s               584      1.565482  56 C  s         
+   144      1.529513  16 C  s               158      1.529513  17 C  s         
+   704      1.529513  68 C  s               718      1.529513  69 C  s         
+   204     -1.377285  22 C  s               218     -1.377285  23 C  s         
+
+ Vector  313  Occ=0.000000D+00  E= 5.940303D-01  Symmetry=b2g
+              MO Center=  6.5D-13, -2.0D-14, -2.3D-14, r^2= 9.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    69      0.267647   9 C  pz               83      0.267647  10 C  pz        
+   777     -0.267647  75 C  pz              791     -0.267647  76 C  pz        
+    73     -0.236643   9 C  pz               87     -0.236643  10 C  pz        
+   781      0.236643  75 C  pz              795      0.236643  76 C  pz        
+     9      0.190747   3 C  pz               23      0.190747   4 C  pz        
+
+ Vector  314  Occ=0.000000D+00  E= 5.943209D-01  Symmetry=b3u
+              MO Center= -1.6D-07,  8.4D-10, -9.2D-14, r^2= 5.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      1.570161  29 C  s               292      1.570161  30 C  s         
+   570     -1.570161  55 C  s               584     -1.570161  56 C  s         
+   144      1.559591  16 C  s               158      1.559591  17 C  s         
+   704     -1.559591  68 C  s               718     -1.559591  69 C  s         
+   204     -1.410599  22 C  s               218     -1.410599  23 C  s         
+
+ Vector  315  Occ=0.000000D+00  E= 5.950325D-01  Symmetry=b3g
+              MO Center=  7.6D-13,  1.7D-12,  3.6D-14, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   277      0.212883  29 C  pz              291     -0.212883  30 C  pz        
+   569      0.212883  55 C  pz              583     -0.212883  56 C  pz        
+   203      0.209338  22 C  pz              217     -0.209338  23 C  pz        
+   643      0.209338  62 C  pz              657     -0.209338  63 C  pz        
+   143      0.203032  16 C  pz              157     -0.203032  17 C  pz        
+
+ Vector  316  Occ=0.000000D+00  E= 5.950874D-01  Symmetry=au
+              MO Center=  1.1D-13,  3.1D-15, -1.9D-13, r^2= 7.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   277      0.211811  29 C  pz              291     -0.211811  30 C  pz        
+   569     -0.211811  55 C  pz              583      0.211811  56 C  pz        
+   203      0.209485  22 C  pz              217     -0.209485  23 C  pz        
+   643     -0.209485  62 C  pz              657      0.209485  63 C  pz        
+   143      0.203837  16 C  pz              157     -0.203837  17 C  pz        
+
+ Vector  317  Occ=0.000000D+00  E= 5.982941D-01  Symmetry=b2u
+              MO Center= -1.1D-10, -1.1D-09,  5.5D-13, r^2= 4.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      2.729756  42 C  s               438     -2.729756  43 C  s         
+   395     -2.078866  39 C  px              409      2.078866  40 C  px        
+   455      2.078866  45 C  px              469     -2.078866  46 C  px        
+   426      1.963925  42 C  py              440      1.963925  43 C  py        
+   394     -1.802237  39 C  s               408      1.802237  40 C  s         
+
+ Vector  318  Occ=0.000000D+00  E= 5.996469D-01  Symmetry=b1u
+              MO Center= -3.3D-15, -4.1D-14,  2.4D-12, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    69      0.227002   9 C  pz               83      0.227002  10 C  pz        
+   777      0.227002  75 C  pz              791      0.227002  76 C  pz        
+    73     -0.205678   9 C  pz               87     -0.205678  10 C  pz        
+   781     -0.205678  75 C  pz              795     -0.205678  76 C  pz        
+   305     -0.198886  31 C  pz              319     -0.198886  32 C  pz        
+
+ Vector  319  Occ=0.000000D+00  E= 6.030700D-01  Symmetry=ag
+              MO Center=  4.6D-12,  4.2D-12,  1.5D-14, r^2= 9.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.897659   7 C  py               58     -0.897659   8 C  py        
+   808      0.897659  77 C  py              822     -0.897659  78 C  py        
+    98     -0.786929  11 N  s               764     -0.786929  74 N  s         
+    70      0.601419   9 C  s                84      0.601419  10 C  s         
+   778      0.601419  75 C  s               792      0.601419  76 C  s         
+
+ Vector  320  Occ=0.000000D+00  E= 6.031543D-01  Symmetry=b3u
+              MO Center= -9.1D-09,  2.1D-10,  1.5D-13, r^2= 9.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.977066   7 C  py               58     -0.977066   8 C  py        
+   808     -0.977066  77 C  py              822      0.977066  78 C  py        
+    98     -0.840381  11 N  s               764      0.840381  74 N  s         
+    70      0.699097   9 C  s                84      0.699097  10 C  s         
+   778     -0.699097  75 C  s               792     -0.699097  76 C  s         
+
+ Vector  321  Occ=0.000000D+00  E= 6.046026D-01  Symmetry=b1g
+              MO Center=  1.3D-12, -8.4D-14,  2.2D-13, r^2= 8.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   117      1.812760  14 C  px              131     -1.812760  15 C  px        
+   733      1.812760  70 C  px              747     -1.812760  71 C  px        
+    10     -1.561411   3 C  s                24      1.561411   4 C  s         
+   838      1.561411  81 C  s               852     -1.561411  82 C  s         
+   233     -1.497182  24 C  px              247      1.497182  25 C  px        
+
+ Vector  322  Occ=0.000000D+00  E= 6.099535D-01  Symmetry=b2u
+              MO Center=  6.9D-12,  4.4D-11,  1.9D-14, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      2.588941  42 C  s               438     -2.588941  43 C  s         
+   395     -2.049282  39 C  px              409      2.049282  40 C  px        
+   455      2.049282  45 C  px              469     -2.049282  46 C  px        
+   426      1.914619  42 C  py              440      1.914619  43 C  py        
+    10      1.698863   3 C  s                24     -1.698863   4 C  s         
+
+ Vector  323  Occ=0.000000D+00  E= 6.125411D-01  Symmetry=ag
+              MO Center=  2.7D-13,  6.6D-13, -6.9D-15, r^2= 8.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   394      0.917595  39 C  s               408      0.917595  40 C  s         
+   454      0.917595  45 C  s               468      0.917595  46 C  s         
+   308     -0.561121  31 C  py              322      0.561121  32 C  py        
+   544     -0.561121  53 C  py              558      0.561121  54 C  py        
+   278     -0.530488  29 C  s               292     -0.530488  30 C  s         
+
+ Vector  324  Occ=0.000000D+00  E= 6.155511D-01  Symmetry=b2g
+              MO Center=  6.0D-12,  1.3D-13, -8.3D-15, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.218956   3 C  pz               23      0.218956   4 C  pz        
+   837     -0.218956  81 C  pz              851     -0.218956  82 C  pz        
+   203     -0.207099  22 C  pz              217     -0.207099  23 C  pz        
+   643      0.207099  62 C  pz              657      0.207099  63 C  pz        
+   231     -0.192257  24 C  pz              245     -0.192257  25 C  pz        
+
+ Vector  325  Occ=0.000000D+00  E= 6.178477D-01  Symmetry=b3g
+              MO Center=  3.1D-13,  1.1D-12,  1.6D-14, r^2= 7.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    69      0.282949   9 C  pz               83     -0.282949  10 C  pz        
+   277     -0.282666  29 C  pz              291      0.282666  30 C  pz        
+   569     -0.282666  55 C  pz              583      0.282666  56 C  pz        
+   777      0.282949  75 C  pz              791     -0.282949  76 C  pz        
+   281      0.277228  29 C  pz              295     -0.277228  30 C  pz        
+
+ Vector  326  Occ=0.000000D+00  E= 6.181449D-01  Symmetry=au
+              MO Center=  5.5D-13,  1.4D-13, -5.4D-13, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    69      0.284706   9 C  pz               83     -0.284706  10 C  pz        
+   277     -0.284948  29 C  pz              291      0.284948  30 C  pz        
+   569      0.284948  55 C  pz              583     -0.284948  56 C  pz        
+   777     -0.284706  75 C  pz              791      0.284706  76 C  pz        
+   281      0.279242  29 C  pz              295     -0.279242  30 C  pz        
+
+ Vector  327  Occ=0.000000D+00  E= 6.199566D-01  Symmetry=b1g
+              MO Center= -3.8D-12,  7.6D-13, -5.1D-13, r^2= 5.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   339      1.266267  35 C  px              353     -1.266267  36 C  px        
+   511      1.266267  49 C  px              525     -1.266267  50 C  px        
+   116      1.137812  14 C  s               130     -1.137812  15 C  s         
+   732     -1.137812  70 C  s               746      1.137812  71 C  s         
+    10      1.129367   3 C  s                24     -1.129367   4 C  s         
+
+ Vector  328  Occ=0.000000D+00  E= 6.233768D-01  Symmetry=b1u
+              MO Center= -5.2D-10, -1.0D-11, -1.3D-11, r^2= 7.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   203     -0.230879  22 C  pz              217     -0.230879  23 C  pz        
+   643     -0.230879  62 C  pz              657     -0.230879  63 C  pz        
+     9      0.229076   3 C  pz               23      0.229076   4 C  pz        
+   837      0.229076  81 C  pz              851      0.229076  82 C  pz        
+   207      0.194078  22 C  pz              221      0.194078  23 C  pz        
+
+ Vector  329  Occ=0.000000D+00  E= 6.292766D-01  Symmetry=ag
+              MO Center= -2.7D-12, -3.9D-12,  9.5D-12, r^2= 8.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      1.045736   9 C  s                84      1.045736  10 C  s         
+   778      1.045736  75 C  s               792      1.045736  76 C  s         
+   117      0.888618  14 C  px              131      0.888618  15 C  px        
+   733     -0.888618  70 C  px              747     -0.888618  71 C  px        
+   176     -0.813019  20 N  s               190     -0.813019  21 N  s         
+
+ Vector  330  Occ=0.000000D+00  E= 6.295842D-01  Symmetry=b3u
+              MO Center= -6.0D-11,  3.4D-11,  1.2D-13, r^2= 6.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      0.942881   9 C  s                84      0.942881  10 C  s         
+   778     -0.942881  75 C  s               792     -0.942881  76 C  s         
+   117      0.818771  14 C  px              131      0.818771  15 C  px        
+   733      0.818771  70 C  px              747      0.818771  71 C  px        
+   176     -0.747054  20 N  s               190     -0.747054  21 N  s         
+
+ Vector  331  Occ=0.000000D+00  E= 6.330716D-01  Symmetry=b2u
+              MO Center= -2.7D-08, -8.5D-10, -1.7D-12, r^2= 5.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      2.459602  42 C  s               438     -2.459602  43 C  s         
+   426      1.960999  42 C  py              440      1.960999  43 C  py        
+   395     -1.933067  39 C  px              409      1.933067  40 C  px        
+   455      1.933067  45 C  px              469     -1.933067  46 C  px        
+   394     -1.816987  39 C  s               408      1.816987  40 C  s         
+
+ Vector  332  Occ=0.000000D+00  E= 6.389809D-01  Symmetry=b2g
+              MO Center=  5.4D-10,  1.6D-13,  1.5D-14, r^2= 6.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   309      0.249121  31 C  pz              323      0.249121  32 C  pz        
+   545     -0.249121  53 C  pz              559     -0.249121  54 C  pz        
+   143      0.234900  16 C  pz              157      0.234900  17 C  pz        
+   703     -0.234900  68 C  pz              717     -0.234900  69 C  pz        
+   147     -0.224164  16 C  pz              161     -0.224164  17 C  pz        
+
+ Vector  333  Occ=0.000000D+00  E= 6.390297D-01  Symmetry=b3u
+              MO Center=  2.6D-10, -3.3D-11,  1.5D-13, r^2= 3.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   421      0.445805  42 C  px              435      0.445805  43 C  px        
+    70      0.394129   9 C  s                84      0.394129  10 C  s         
+   778     -0.394129  75 C  s               792     -0.394129  76 C  s         
+   425     -0.358525  42 C  px              439     -0.358525  43 C  px        
+   338     -0.333973  35 C  s               352     -0.333973  36 C  s         
+
+ Vector  334  Occ=0.000000D+00  E= 6.391310D-01  Symmetry=b1g
+              MO Center=  2.6D-08,  8.5D-14,  6.6D-14, r^2= 6.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396      1.533860  39 C  py              410      1.533860  40 C  py        
+   456     -1.533860  45 C  py              470     -1.533860  46 C  py        
+   425     -1.280138  42 C  px              439      1.280138  43 C  px        
+   144      1.143741  16 C  s               158     -1.143741  17 C  s         
+   704     -1.143741  68 C  s               718      1.143741  69 C  s         
+
+ Vector  335  Occ=0.000000D+00  E= 6.506781D-01  Symmetry=ag
+              MO Center=  4.3D-09, -3.8D-09,  1.3D-12, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204      0.469630  22 C  s               218      0.469630  23 C  s         
+   644      0.469630  62 C  s               658      0.469630  63 C  s         
+   205     -0.404515  22 C  px              219     -0.404515  23 C  px        
+   645      0.404515  62 C  px              659      0.404515  63 C  px        
+   144     -0.347443  16 C  s               158     -0.347443  17 C  s         
+
+ Vector  336  Occ=0.000000D+00  E= 6.511450D-01  Symmetry=b3g
+              MO Center= -5.7D-09,  3.1D-10,  2.9D-11, r^2= 5.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   427      0.379415  42 C  pz              441     -0.379415  43 C  pz        
+   423     -0.331184  42 C  pz              437      0.331184  43 C  pz        
+   203      0.226573  22 C  pz              217     -0.226573  23 C  pz        
+   643      0.226573  62 C  pz              657     -0.226573  63 C  pz        
+   207     -0.209856  22 C  pz              221      0.209856  23 C  pz        
+
+ Vector  337  Occ=0.000000D+00  E= 6.524669D-01  Symmetry=b1g
+              MO Center=  3.5D-08, -4.0D-09, -2.9D-11, r^2= 6.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   425      0.564018  42 C  px              439     -0.564018  43 C  px        
+   396     -0.532116  39 C  py              410     -0.532116  40 C  py        
+   456      0.532116  45 C  py              470      0.532116  46 C  py        
+    44      0.491041   7 C  py               58      0.491041   8 C  py        
+   808     -0.491041  77 C  py              822     -0.491041  78 C  py        
+
+ Vector  338  Occ=0.000000D+00  E= 6.536996D-01  Symmetry=b1u
+              MO Center= -2.1D-14, -1.2D-10,  2.0D-11, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   427      0.314498  42 C  pz              441      0.314498  43 C  pz        
+   423     -0.263434  42 C  pz              437     -0.263434  43 C  pz        
+   147     -0.229673  16 C  pz              161     -0.229673  17 C  pz        
+   707     -0.229673  68 C  pz              721     -0.229673  69 C  pz        
+   341     -0.224631  35 C  pz              355     -0.224631  36 C  pz        
+
+ Vector  339  Occ=0.000000D+00  E= 6.539067D-01  Symmetry=b2u
+              MO Center= -3.7D-08,  5.3D-09, -3.1D-11, r^2= 6.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      0.576417  29 C  s               292     -0.576417  30 C  s         
+   570      0.576417  55 C  s               584     -0.576417  56 C  s         
+   424     -0.520093  42 C  s               438      0.520093  43 C  s         
+   144      0.482012  16 C  s               158     -0.482012  17 C  s         
+   704      0.482012  68 C  s               718     -0.482012  69 C  s         
+
+ Vector  340  Occ=0.000000D+00  E= 6.541336D-01  Symmetry=au
+              MO Center=  5.7D-09,  5.0D-14,  2.5D-11, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   203      0.255775  22 C  pz              217     -0.255775  23 C  pz        
+   643     -0.255775  62 C  pz              657      0.255775  63 C  pz        
+   207     -0.237584  22 C  pz              221      0.237584  23 C  pz        
+   647      0.237584  62 C  pz              661     -0.237584  63 C  pz        
+    73      0.218934   9 C  pz               87     -0.218934  10 C  pz        
+
+ Vector  341  Occ=0.000000D+00  E= 6.544497D-01  Symmetry=b3u
+              MO Center=  5.2D-09,  3.2D-09,  1.1D-11, r^2= 8.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204      0.423749  22 C  s               218      0.423749  23 C  s         
+   644     -0.423749  62 C  s               658     -0.423749  63 C  s         
+   117     -0.327102  14 C  px              131     -0.327102  15 C  px        
+   733     -0.327102  70 C  px              747     -0.327102  71 C  px        
+    70     -0.324912   9 C  s                84     -0.324912  10 C  s         
+
+ Vector  342  Occ=0.000000D+00  E= 6.579762D-01  Symmetry=ag
+              MO Center= -9.4D-09,  5.9D-10,  2.5D-12, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   116      0.438453  14 C  s               130      0.438453  15 C  s         
+   732      0.438453  70 C  s               746      0.438453  71 C  s         
+    70     -0.361310   9 C  s                84     -0.361310  10 C  s         
+   778     -0.361310  75 C  s               792     -0.361310  76 C  s         
+   117     -0.270611  14 C  px              131     -0.270611  15 C  px        
+
+ Vector  343  Occ=0.000000D+00  E= 6.591002D-01  Symmetry=b2u
+              MO Center=  4.1D-09, -1.8D-09, -5.2D-13, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   394      0.670297  39 C  s               408     -0.670297  40 C  s         
+   454      0.670297  45 C  s               468     -0.670297  46 C  s         
+   424     -0.633981  42 C  s               438      0.633981  43 C  s         
+   426     -0.592103  42 C  py              440     -0.592103  43 C  py        
+   395      0.462827  39 C  px              409     -0.462827  40 C  px        
+
+ Vector  344  Occ=0.000000D+00  E= 6.617574D-01  Symmetry=b3u
+              MO Center= -8.6D-10,  2.4D-10, -2.8D-13, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   116      0.375176  14 C  s               130      0.375176  15 C  s         
+   732     -0.375176  70 C  s               746     -0.375176  71 C  s         
+   425     -0.289649  42 C  px              439     -0.289649  43 C  px        
+   206      0.280906  22 C  py              220     -0.280906  23 C  py        
+   646     -0.280906  62 C  py              660      0.280906  63 C  py        
+
+ Vector  345  Occ=0.000000D+00  E= 6.618759D-01  Symmetry=b3u
+              MO Center= -1.6D-09, -2.4D-10, -2.0D-13, r^2= 7.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      0.732463  16 C  s               158      0.732463  17 C  s         
+   704     -0.732463  68 C  s               718     -0.732463  69 C  s         
+   204     -0.518030  22 C  s               218     -0.518030  23 C  s         
+   644      0.518030  62 C  s               658      0.518030  63 C  s         
+   145      0.395019  16 C  px              159      0.395019  17 C  px        
+
+ Vector  346  Occ=0.000000D+00  E= 6.619843D-01  Symmetry=ag
+              MO Center=  3.0D-10,  2.6D-10, -9.5D-13, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      0.629323  16 C  s               158      0.629323  17 C  s         
+   704      0.629323  68 C  s               718      0.629323  69 C  s         
+   204     -0.453068  22 C  s               218     -0.453068  23 C  s         
+   644     -0.453068  62 C  s               658     -0.453068  63 C  s         
+   206     -0.425130  22 C  py              220      0.425130  23 C  py        
+
+ Vector  347  Occ=0.000000D+00  E= 6.621408D-01  Symmetry=b3g
+              MO Center=  1.6D-12, -5.2D-12,  2.5D-13, r^2= 2.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   427      0.622415  42 C  pz              441     -0.622415  43 C  pz        
+   423     -0.543188  42 C  pz              437      0.543188  43 C  pz        
+   147      0.170150  16 C  pz              161     -0.170150  17 C  pz        
+   707      0.170150  68 C  pz              721     -0.170150  69 C  pz        
+   143     -0.167045  16 C  pz              157      0.167045  17 C  pz        
+
+ Vector  348  Occ=0.000000D+00  E= 6.622387D-01  Symmetry=b2g
+              MO Center= -3.6D-11, -1.2D-13, -9.5D-12, r^2= 8.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   207      0.341546  22 C  pz              221      0.341546  23 C  pz        
+   647     -0.341546  62 C  pz              661     -0.341546  63 C  pz        
+     9     -0.277166   3 C  pz               23     -0.277166   4 C  pz        
+   203     -0.276594  22 C  pz              217     -0.276594  23 C  pz        
+   309     -0.276177  31 C  pz              323     -0.276177  32 C  pz        
+
+ Vector  349  Occ=0.000000D+00  E= 6.668362D-01  Symmetry=b1g
+              MO Center= -1.4D-10,  1.1D-09,  2.1D-12, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396      1.027953  39 C  py              410      1.027953  40 C  py        
+   456     -1.027953  45 C  py              470     -1.027953  46 C  py        
+   425     -0.873773  42 C  px              439      0.873773  43 C  px        
+   204     -0.581739  22 C  s               218      0.581739  23 C  s         
+   644      0.581739  62 C  s               658     -0.581739  63 C  s         
+
+ Vector  350  Occ=0.000000D+00  E= 6.669745D-01  Symmetry=b1u
+              MO Center= -4.9D-10, -3.2D-10, -5.9D-11, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   427     -0.321137  42 C  pz              441     -0.321137  43 C  pz        
+   207      0.303024  22 C  pz              221      0.303024  23 C  pz        
+   647      0.303024  62 C  pz              661      0.303024  63 C  pz        
+    13      0.254920   3 C  pz               27      0.254920   4 C  pz        
+   841      0.254920  81 C  pz              855      0.254920  82 C  pz        
+
+ Vector  351  Occ=0.000000D+00  E= 6.742819D-01  Symmetry=b3u
+              MO Center= -1.1D-07, -1.2D-09,  6.0D-12, r^2= 5.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   394      0.611187  39 C  s               408      0.611187  40 C  s         
+   454     -0.611187  45 C  s               468     -0.611187  46 C  s         
+   306     -0.487433  31 C  s               320     -0.487433  32 C  s         
+   542      0.487433  53 C  s               556      0.487433  54 C  s         
+   278     -0.448599  29 C  s               292     -0.448599  30 C  s         
+
+ Vector  352  Occ=0.000000D+00  E= 6.756506D-01  Symmetry=ag
+              MO Center=  1.1D-07, -4.3D-10, -3.5D-12, r^2= 7.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306      0.445701  31 C  s               320      0.445701  32 C  s         
+   542      0.445701  53 C  s               556      0.445701  54 C  s         
+   144     -0.381817  16 C  s               158     -0.381817  17 C  s         
+   704     -0.381817  68 C  s               718     -0.381817  69 C  s         
+   204      0.371453  22 C  s               218      0.371453  23 C  s         
+
+ Vector  353  Occ=0.000000D+00  E= 6.782421D-01  Symmetry=b2u
+              MO Center=  6.0D-10,  5.0D-10, -2.1D-12, r^2= 7.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      1.003218   3 C  s                24     -1.003218   4 C  s         
+   838      1.003218  81 C  s               852     -1.003218  82 C  s         
+    70     -0.839869   9 C  s                84      0.839869  10 C  s         
+   778     -0.839869  75 C  s               792      0.839869  76 C  s         
+   204     -0.745662  22 C  s               218      0.745662  23 C  s         
+
+ Vector  354  Occ=0.000000D+00  E= 6.829596D-01  Symmetry=b2g
+              MO Center=  4.9D-10, -2.1D-13, -4.6D-12, r^2= 8.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   147      0.430073  16 C  pz              161      0.430073  17 C  pz        
+   707     -0.430073  68 C  pz              721     -0.430073  69 C  pz        
+    45     -0.338722   7 C  pz               59     -0.338722   8 C  pz        
+   809      0.338722  77 C  pz              823      0.338722  78 C  pz        
+   143     -0.296816  16 C  pz              157     -0.296816  17 C  pz        
+
+ Vector  355  Occ=0.000000D+00  E= 6.874086D-01  Symmetry=b1g
+              MO Center= -7.1D-10, -5.8D-10, -8.8D-13, r^2= 7.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      0.866333   9 C  s                84     -0.866333  10 C  s         
+   278     -0.865731  29 C  s               292      0.865731  30 C  s         
+   570      0.865731  55 C  s               584     -0.865731  56 C  s         
+   778     -0.866333  75 C  s               792      0.866333  76 C  s         
+   339     -0.734982  35 C  px              353      0.734982  36 C  px        
+
+ Vector  356  Occ=0.000000D+00  E= 6.876732D-01  Symmetry=b2u
+              MO Center= -4.4D-10, -1.2D-11, -7.7D-13, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278     -0.987746  29 C  s               292      0.987746  30 C  s         
+   570     -0.987746  55 C  s               584      0.987746  56 C  s         
+    70      0.970528   9 C  s                84     -0.970528  10 C  s         
+   778      0.970528  75 C  s               792     -0.970528  76 C  s         
+   339     -0.722189  35 C  px              353      0.722189  36 C  px        
+
+ Vector  357  Occ=0.000000D+00  E= 6.895819D-01  Symmetry=b1u
+              MO Center=  1.2D-13,  1.4D-12,  5.5D-13, r^2= 6.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   427      0.439221  42 C  pz              441      0.439221  43 C  pz        
+   147      0.397902  16 C  pz              161      0.397902  17 C  pz        
+   707      0.397902  68 C  pz              721      0.397902  69 C  pz        
+   309      0.368362  31 C  pz              323      0.368362  32 C  pz        
+   545      0.368362  53 C  pz              559      0.368362  54 C  pz        
+
+ Vector  358  Occ=0.000000D+00  E= 6.905094D-01  Symmetry=au
+              MO Center=  6.0D-09, -4.4D-11, -2.6D-10, r^2= 6.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   235      0.415444  24 C  pz              249     -0.415444  25 C  pz        
+   619     -0.415444  60 C  pz              633      0.415444  61 C  pz        
+   341     -0.378454  35 C  pz              355      0.378454  36 C  pz        
+   513      0.378454  49 C  pz              527     -0.378454  50 C  pz        
+   119      0.359995  14 C  pz              133     -0.359995  15 C  pz        
+
+ Vector  359  Occ=0.000000D+00  E= 6.911002D-01  Symmetry=b1g
+              MO Center= -2.0D-10,  1.1D-09,  2.3D-10, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396      1.478650  39 C  py              410      1.478650  40 C  py        
+   456     -1.478650  45 C  py              470     -1.478650  46 C  py        
+   425     -1.331046  42 C  px              439      1.331046  43 C  px        
+    10     -1.124065   3 C  s                24      1.124065   4 C  s         
+   838      1.124065  81 C  s               852     -1.124065  82 C  s         
+
+ Vector  360  Occ=0.000000D+00  E= 6.923447D-01  Symmetry=b3g
+              MO Center= -6.4D-09,  4.3D-11, -2.5D-11, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   235      0.405174  24 C  pz              249     -0.405174  25 C  pz        
+   619      0.405174  60 C  pz              633     -0.405174  61 C  pz        
+   119      0.396019  14 C  pz              133     -0.396019  15 C  pz        
+   735      0.396019  70 C  pz              749     -0.396019  71 C  pz        
+   341     -0.352709  35 C  pz              355      0.352709  36 C  pz        
+
+ Vector  361  Occ=0.000000D+00  E= 6.973126D-01  Symmetry=b3u
+              MO Center= -2.7D-10,  1.3D-10,  5.3D-14, r^2= 5.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      0.729092  28 N  s               598     -0.729092  57 N  s         
+   308     -0.562233  31 C  py              322      0.562233  32 C  py        
+   544      0.562233  53 C  py              558     -0.562233  54 C  py        
+   306     -0.522523  31 C  s               320     -0.522523  32 C  s         
+   542      0.522523  53 C  s               556      0.522523  54 C  s         
+
+ Vector  362  Occ=0.000000D+00  E= 6.986202D-01  Symmetry=ag
+              MO Center= -7.8D-10, -1.1D-10,  1.9D-11, r^2= 5.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204      0.612694  22 C  s               218      0.612694  23 C  s         
+   644      0.612694  62 C  s               658      0.612694  63 C  s         
+   144     -0.548478  16 C  s               158     -0.548478  17 C  s         
+   264     -0.547239  28 N  s               598     -0.547239  57 N  s         
+   704     -0.548478  68 C  s               718     -0.548478  69 C  s         
+
+ Vector  363  Occ=0.000000D+00  E= 7.028288D-01  Symmetry=b3u
+              MO Center=  1.4D-08, -5.8D-09,  1.7D-11, r^2= 5.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204      0.924176  22 C  s               218      0.924176  23 C  s         
+   644     -0.924176  62 C  s               658     -0.924176  63 C  s         
+   144     -0.824416  16 C  s               158     -0.824416  17 C  s         
+   704      0.824416  68 C  s               718      0.824416  69 C  s         
+   146     -0.554306  16 C  py              160      0.554306  17 C  py        
+
+ Vector  364  Occ=0.000000D+00  E= 7.049568D-01  Symmetry=au
+              MO Center=  5.2D-09, -1.4D-11, -2.0D-11, r^2= 8.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.388475   3 C  pz               27     -0.388475   4 C  pz        
+   841     -0.388475  81 C  pz              855      0.388475  82 C  pz        
+   207      0.355032  22 C  pz              221     -0.355032  23 C  pz        
+   647     -0.355032  62 C  pz              661      0.355032  63 C  pz        
+   147     -0.299826  16 C  pz              161      0.299826  17 C  pz        
+
+ Vector  365  Occ=0.000000D+00  E= 7.073842D-01  Symmetry=b3g
+              MO Center= -5.0D-09, -3.6D-13, -2.9D-13, r^2= 8.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   147      0.366831  16 C  pz              161     -0.366831  17 C  pz        
+   707      0.366831  68 C  pz              721     -0.366831  69 C  pz        
+   207     -0.355606  22 C  pz              221      0.355606  23 C  pz        
+   647     -0.355606  62 C  pz              661      0.355606  63 C  pz        
+    13     -0.324072   3 C  pz               27      0.324072   4 C  pz        
+
+ Vector  366  Occ=0.000000D+00  E= 7.076984D-01  Symmetry=b2u
+              MO Center= -5.3D-10, -3.2D-10,  3.4D-13, r^2= 7.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204     -1.079420  22 C  s               218      1.079420  23 C  s         
+   644     -1.079420  62 C  s               658      1.079420  63 C  s         
+   144      1.005699  16 C  s               158     -1.005699  17 C  s         
+   704      1.005699  68 C  s               718     -1.005699  69 C  s         
+   205      0.521324  22 C  px              219     -0.521324  23 C  px        
+
+ Vector  367  Occ=0.000000D+00  E= 7.098115D-01  Symmetry=ag
+              MO Center= -1.2D-08,  3.1D-10, -6.9D-12, r^2= 6.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204     -0.632074  22 C  s               218     -0.632074  23 C  s         
+   644     -0.632074  62 C  s               658     -0.632074  63 C  s         
+   144      0.625803  16 C  s               158      0.625803  17 C  s         
+   704      0.625803  68 C  s               718      0.625803  69 C  s         
+   116     -0.488226  14 C  s               130     -0.488226  15 C  s         
+
+ Vector  368  Occ=0.000000D+00  E= 7.105977D-01  Symmetry=b1g
+              MO Center= -1.7D-10,  6.3D-09,  2.4D-11, r^2= 5.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204     -1.183118  22 C  s               218      1.183118  23 C  s         
+   644      1.183118  62 C  s               658     -1.183118  63 C  s         
+   144      1.138650  16 C  s               158     -1.138650  17 C  s         
+   704     -1.138650  68 C  s               718      1.138650  69 C  s         
+   396     -0.822498  39 C  py              410     -0.822498  40 C  py        
+
+ Vector  369  Occ=0.000000D+00  E= 7.156415D-01  Symmetry=b2u
+              MO Center= -1.3D-10,  1.2D-11,  3.5D-11, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      1.488119   3 C  s                24     -1.488119   4 C  s         
+   838      1.488119  81 C  s               852     -1.488119  82 C  s         
+    11      0.840416   3 C  px               25     -0.840416   4 C  px        
+   839     -0.840416  81 C  px              853      0.840416  82 C  px        
+    12      0.616809   3 C  py               26      0.616809   4 C  py        
+
+ Vector  370  Occ=0.000000D+00  E= 7.161064D-01  Symmetry=b1g
+              MO Center= -2.1D-10, -5.2D-11,  4.8D-11, r^2= 8.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      1.190499   3 C  s                24     -1.190499   4 C  s         
+   838     -1.190499  81 C  s               852      1.190499  82 C  s         
+    11      0.694523   3 C  px               25     -0.694523   4 C  px        
+   839      0.694523  81 C  px              853     -0.694523  82 C  px        
+   396      0.596538  39 C  py              410      0.596538  40 C  py        
+
+ Vector  371  Occ=0.000000D+00  E= 7.174340D-01  Symmetry=b3u
+              MO Center= -7.0D-11, -2.3D-11, -4.2D-13, r^2= 6.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      0.555225  11 N  s               764     -0.555225  74 N  s         
+   264     -0.508167  28 N  s               598      0.508167  57 N  s         
+    44     -0.457270   7 C  py               58      0.457270   8 C  py        
+   808      0.457270  77 C  py              822     -0.457270  78 C  py        
+   278     -0.358191  29 C  s               292     -0.358191  30 C  s         
+
+ Vector  372  Occ=0.000000D+00  E= 7.199169D-01  Symmetry=ag
+              MO Center=  4.3D-09,  2.3D-10, -3.1D-11, r^2= 4.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      0.453860  11 N  s               764      0.453860  74 N  s         
+   424     -0.437149  42 C  s               438     -0.437149  43 C  s         
+    44     -0.411062   7 C  py               58      0.411062   8 C  py        
+   808     -0.411062  77 C  py              822      0.411062  78 C  py        
+   278     -0.314258  29 C  s               292     -0.314258  30 C  s         
+
+ Vector  373  Occ=0.000000D+00  E= 7.230063D-01  Symmetry=b2g
+              MO Center=  3.4D-12,  2.0D-11, -1.4D-12, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   207      0.427612  22 C  pz              221      0.427612  23 C  pz        
+   647     -0.427612  62 C  pz              661     -0.427612  63 C  pz        
+    45      0.420811   7 C  pz               59      0.420811   8 C  pz        
+   809     -0.420811  77 C  pz              823     -0.420811  78 C  pz        
+   235     -0.389242  24 C  pz              249     -0.389242  25 C  pz        
+
+ Vector  374  Occ=0.000000D+00  E= 7.265001D-01  Symmetry=b1u
+              MO Center=  2.7D-13,  3.6D-11,  7.2D-11, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   427     -0.489545  42 C  pz              441     -0.489545  43 C  pz        
+   235      0.450265  24 C  pz              249      0.450265  25 C  pz        
+   619      0.450265  60 C  pz              633      0.450265  61 C  pz        
+   207     -0.360464  22 C  pz              221     -0.360464  23 C  pz        
+   647     -0.360464  62 C  pz              661     -0.360464  63 C  pz        
+
+ Vector  375  Occ=0.000000D+00  E= 7.276489D-01  Symmetry=ag
+              MO Center=  1.3D-07, -1.8D-09,  1.6D-10, r^2= 6.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98     -0.578208  11 N  s               764     -0.578208  74 N  s         
+    44      0.526406   7 C  py               58     -0.526406   8 C  py        
+   808      0.526406  77 C  py              822     -0.526406  78 C  py        
+   233     -0.410518  24 C  px              247     -0.410518  25 C  px        
+   617      0.410518  60 C  px              631      0.410518  61 C  px        
+
+ Vector  376  Occ=0.000000D+00  E= 7.289742D-01  Symmetry=b1g
+              MO Center= -4.3D-10,  1.1D-10, -1.1D-12, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      1.010121   3 C  s                24     -1.010121   4 C  s         
+   838     -1.010121  81 C  s               852      1.010121  82 C  s         
+    12      0.547745   3 C  py               26      0.547745   4 C  py        
+   840     -0.547745  81 C  py              854     -0.547745  82 C  py        
+   425     -0.512179  42 C  px              439      0.512179  43 C  px        
+
+ Vector  377  Occ=0.000000D+00  E= 7.295481D-01  Symmetry=b3u
+              MO Center= -1.4D-07, -7.1D-11,  2.2D-12, r^2= 7.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      0.576867  11 N  s               764     -0.576867  74 N  s         
+   233      0.570849  24 C  px              247      0.570849  25 C  px        
+   617      0.570849  60 C  px              631      0.570849  61 C  px        
+    44     -0.521389   7 C  py               58      0.521389   8 C  py        
+   808      0.521389  77 C  py              822     -0.521389  78 C  py        
+
+ Vector  378  Occ=0.000000D+00  E= 7.333696D-01  Symmetry=au
+              MO Center=  3.1D-11,  5.5D-14, -8.8D-14, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   147      0.460831  16 C  pz              161     -0.460831  17 C  pz        
+   707     -0.460831  68 C  pz              721      0.460831  69 C  pz        
+   207     -0.445044  22 C  pz              221      0.445044  23 C  pz        
+   647      0.445044  62 C  pz              661     -0.445044  63 C  pz        
+    13      0.392313   3 C  pz               27     -0.392313   4 C  pz        
+
+ Vector  379  Occ=0.000000D+00  E= 7.352664D-01  Symmetry=b2u
+              MO Center=  4.2D-08, -5.2D-10, -2.0D-11, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.899416   3 C  s                24     -0.899416   4 C  s         
+   838      0.899416  81 C  s               852     -0.899416  82 C  s         
+    12      0.569064   3 C  py               26      0.569064   4 C  py        
+   840      0.569064  81 C  py              854      0.569064  82 C  py        
+   339      0.443469  35 C  px              353     -0.443469  36 C  px        
+
+ Vector  380  Occ=0.000000D+00  E= 7.358487D-01  Symmetry=b2g
+              MO Center=  1.0D-11,  3.4D-11, -1.6D-11, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   281      0.545118  29 C  pz              295      0.545118  30 C  pz        
+   573     -0.545118  55 C  pz              587     -0.545118  56 C  pz        
+    73      0.511965   9 C  pz               87      0.511965  10 C  pz        
+   781     -0.511965  75 C  pz              795     -0.511965  76 C  pz        
+   235     -0.333567  24 C  pz              249     -0.333567  25 C  pz        
+
+ Vector  381  Occ=0.000000D+00  E= 7.363734D-01  Symmetry=b1u
+              MO Center= -1.7D-13,  5.1D-11, -1.4D-10, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   281      0.524854  29 C  pz              295      0.524854  30 C  pz        
+   573      0.524854  55 C  pz              587      0.524854  56 C  pz        
+    73      0.515791   9 C  pz               87      0.515791  10 C  pz        
+   781      0.515791  75 C  pz              795      0.515791  76 C  pz        
+    45     -0.366646   7 C  pz               59     -0.366646   8 C  pz        
+
+ Vector  382  Occ=0.000000D+00  E= 7.366231D-01  Symmetry=b3g
+              MO Center= -2.4D-11, -1.7D-11,  1.6D-11, r^2= 8.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.468121   3 C  pz               27     -0.468121   4 C  pz        
+   841      0.468121  81 C  pz              855     -0.468121  82 C  pz        
+   207     -0.449170  22 C  pz              221      0.449170  23 C  pz        
+   647     -0.449170  62 C  pz              661      0.449170  63 C  pz        
+   341     -0.446403  35 C  pz              355      0.446403  36 C  pz        
+
+ Vector  383  Occ=0.000000D+00  E= 7.379269D-01  Symmetry=ag
+              MO Center=  2.1D-10,  1.9D-09, -5.5D-12, r^2= 2.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      0.833023  28 N  s               598      0.833023  57 N  s         
+   306     -0.726249  31 C  s               320     -0.726249  32 C  s         
+   542     -0.726249  53 C  s               556     -0.726249  54 C  s         
+   308     -0.377600  31 C  py              322      0.377600  32 C  py        
+   544     -0.377600  53 C  py              558      0.377600  54 C  py        
+
+ Vector  384  Occ=0.000000D+00  E= 7.416490D-01  Symmetry=b1g
+              MO Center= -5.3D-08,  3.7D-10,  4.8D-12, r^2= 6.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   425     -0.502849  42 C  px              439      0.502849  43 C  px        
+   232      0.464174  24 C  s               246     -0.464174  25 C  s         
+   616     -0.464174  60 C  s               630      0.464174  61 C  s         
+   279      0.431494  29 C  px              293     -0.431494  30 C  px        
+   571      0.431494  55 C  px              585     -0.431494  56 C  px        
+
+ Vector  385  Occ=0.000000D+00  E= 7.628650D-01  Symmetry=au
+              MO Center=  1.4D-11, -5.1D-14, -8.2D-12, r^2= 3.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   397      0.657594  39 C  pz              411     -0.657594  40 C  pz        
+   457     -0.657594  45 C  pz              471      0.657594  46 C  pz        
+   235      0.375653  24 C  pz              249     -0.375653  25 C  pz        
+   393     -0.377344  39 C  pz              407      0.377344  40 C  pz        
+   453      0.377344  45 C  pz              467     -0.377344  46 C  pz        
+
+ Vector  386  Occ=0.000000D+00  E= 7.652943D-01  Symmetry=b2u
+              MO Center=  1.1D-08, -1.2D-11,  5.1D-13, r^2= 1.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   426     -1.248003  42 C  py              440     -1.248003  43 C  py        
+   424     -1.157315  42 C  s               438      1.157315  43 C  s         
+   395      1.141627  39 C  px              409     -1.141627  40 C  px        
+   455     -1.141627  45 C  px              469      1.141627  46 C  px        
+   394      0.847941  39 C  s               408     -0.847941  40 C  s         
+
+ Vector  387  Occ=0.000000D+00  E= 7.689404D-01  Symmetry=b1g
+              MO Center=  9.0D-10, -2.2D-10, -4.0D-12, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396      3.439012  39 C  py              410      3.439012  40 C  py        
+   456     -3.439012  45 C  py              470     -3.439012  46 C  py        
+   425     -2.816695  42 C  px              439      2.816695  43 C  px        
+   366      2.307792  37 N  s               380     -2.307792  38 N  s         
+   482     -2.307792  47 N  s               496      2.307792  48 N  s         
+
+ Vector  388  Occ=0.000000D+00  E= 7.699391D-01  Symmetry=b3u
+              MO Center= -5.4D-10, -5.4D-10, -1.3D-13, r^2= 2.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      0.681193  28 N  s               598     -0.681193  57 N  s         
+   307      0.632734  31 C  px              321      0.632734  32 C  px        
+   543      0.632734  53 C  px              557      0.632734  54 C  px        
+   306     -0.543235  31 C  s               320     -0.543235  32 C  s         
+   542      0.543235  53 C  s               556      0.543235  54 C  s         
+
+ Vector  389  Occ=0.000000D+00  E= 7.739271D-01  Symmetry=b2g
+              MO Center=  1.4D-08,  3.7D-11, -1.2D-11, r^2= 7.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   147      0.506414  16 C  pz              161      0.506414  17 C  pz        
+   707     -0.506414  68 C  pz              721     -0.506414  69 C  pz        
+   119     -0.371362  14 C  pz              133     -0.371362  15 C  pz        
+   735      0.371362  70 C  pz              749      0.371362  71 C  pz        
+    45      0.362026   7 C  pz               59      0.362026   8 C  pz        
+
+ Vector  390  Occ=0.000000D+00  E= 7.741112D-01  Symmetry=b2u
+              MO Center=  3.0D-12,  2.0D-10,  4.6D-12, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   366      1.515374  37 N  s               380     -1.515374  38 N  s         
+   482      1.515374  47 N  s               496     -1.515374  48 N  s         
+   339     -1.324892  35 C  px              353      1.324892  36 C  px        
+   511      1.324892  49 C  px              525     -1.324892  50 C  px        
+   395      1.310817  39 C  px              409     -1.310817  40 C  px        
+
+ Vector  391  Occ=0.000000D+00  E= 7.741113D-01  Symmetry=b1u
+              MO Center= -1.4D-08,  2.9D-12, -1.6D-12, r^2= 5.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   427      0.498058  42 C  pz              441      0.498058  43 C  pz        
+   119      0.466560  14 C  pz              133      0.466560  15 C  pz        
+   735      0.466560  70 C  pz              749      0.466560  71 C  pz        
+   147     -0.398884  16 C  pz              161     -0.398884  17 C  pz        
+   707     -0.398884  68 C  pz              721     -0.398884  69 C  pz        
+
+ Vector  392  Occ=0.000000D+00  E= 7.759792D-01  Symmetry=ag
+              MO Center=  4.2D-11, -4.2D-11, -3.2D-12, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98     -0.939004  11 N  s               764     -0.939004  74 N  s         
+    42      0.897168   7 C  s                56      0.897168   8 C  s         
+   806      0.897168  77 C  s               820      0.897168  78 C  s         
+    72     -0.645427   9 C  py               86      0.645427  10 C  py        
+   780     -0.645427  75 C  py              794      0.645427  76 C  py        
+
+ Vector  393  Occ=0.000000D+00  E= 7.760485D-01  Symmetry=b3u
+              MO Center= -1.2D-10, -3.2D-10,  8.3D-12, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98     -0.965816  11 N  s               764      0.965816  74 N  s         
+    42      0.913121   7 C  s                56      0.913121   8 C  s         
+   806     -0.913121  77 C  s               820     -0.913121  78 C  s         
+    72     -0.659075   9 C  py               86      0.659075  10 C  py        
+   780      0.659075  75 C  py              794     -0.659075  76 C  py        
+
+ Vector  394  Occ=0.000000D+00  E= 7.767541D-01  Symmetry=ag
+              MO Center=  1.1D-10,  1.3D-10,  1.4D-11, r^2= 2.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   307      0.592557  31 C  px              321      0.592557  32 C  px        
+   543     -0.592557  53 C  px              557     -0.592557  54 C  px        
+   264      0.509916  28 N  s               598      0.509916  57 N  s         
+   338     -0.500903  35 C  s               352     -0.500903  36 C  s         
+   510     -0.500903  49 C  s               524     -0.500903  50 C  s         
+
+ Vector  395  Occ=0.000000D+00  E= 7.879605D-01  Symmetry=b1u
+              MO Center=  4.3D-10, -6.5D-13, -2.4D-12, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    73      0.432492   9 C  pz               87      0.432492  10 C  pz        
+   781      0.432492  75 C  pz              795      0.432492  76 C  pz        
+   207      0.428321  22 C  pz              221      0.428321  23 C  pz        
+   647      0.428321  62 C  pz              661      0.428321  63 C  pz        
+   147     -0.374777  16 C  pz              161     -0.374777  17 C  pz        
+
+ Vector  396  Occ=0.000000D+00  E= 7.963991D-01  Symmetry=b2g
+              MO Center= -2.0D-11,  1.2D-11, -1.0D-12, r^2= 6.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    73      0.448171   9 C  pz               87      0.448171  10 C  pz        
+   781     -0.448171  75 C  pz              795     -0.448171  76 C  pz        
+   119     -0.389565  14 C  pz              133     -0.389565  15 C  pz        
+   735      0.389565  70 C  pz              749      0.389565  71 C  pz        
+   281     -0.333553  29 C  pz              295     -0.333553  30 C  pz        
+
+ Vector  397  Occ=0.000000D+00  E= 7.974766D-01  Symmetry=b3g
+              MO Center=  2.6D-10,  3.3D-12, -1.2D-11, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.431745   3 C  pz               27     -0.431745   4 C  pz        
+   841      0.431745  81 C  pz              855     -0.431745  82 C  pz        
+   281     -0.401950  29 C  pz              295      0.401950  30 C  pz        
+   573     -0.401950  55 C  pz              587      0.401950  56 C  pz        
+   341      0.394938  35 C  pz              355     -0.394938  36 C  pz        
+
+ Vector  398  Occ=0.000000D+00  E= 8.100856D-01  Symmetry=au
+              MO Center= -3.5D-10, -1.6D-11, -4.1D-12, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    73      0.418061   9 C  pz               87     -0.418061  10 C  pz        
+   781     -0.418061  75 C  pz              795      0.418061  76 C  pz        
+   397      0.366003  39 C  pz              411     -0.366003  40 C  pz        
+   457     -0.366003  45 C  pz              471      0.366003  46 C  pz        
+   281      0.342940  29 C  pz              295     -0.342940  30 C  pz        
+
+ Vector  399  Occ=0.000000D+00  E= 8.262425D-01  Symmetry=b3g
+              MO Center= -3.1D-13, -5.2D-13, -1.2D-13, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   309      0.551114  31 C  pz              323     -0.551114  32 C  pz        
+   545      0.551114  53 C  pz              559     -0.551114  54 C  pz        
+    45      0.544916   7 C  pz               59     -0.544916   8 C  pz        
+   809      0.544916  77 C  pz              823     -0.544916  78 C  pz        
+   341     -0.342196  35 C  pz              355      0.342196  36 C  pz        
+
+ Vector  400  Occ=0.000000D+00  E= 8.285305D-01  Symmetry=b2g
+              MO Center= -1.9D-13, -3.4D-12, -3.9D-13, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   235      0.755801  24 C  pz              249      0.755801  25 C  pz        
+   619     -0.755801  60 C  pz              633     -0.755801  61 C  pz        
+   101     -0.411535  11 N  pz              767      0.411535  74 N  pz        
+   179     -0.364561  20 N  pz              193     -0.364561  21 N  pz        
+   675      0.364561  64 N  pz              689      0.364561  65 N  pz        
+
+ Vector  401  Occ=0.000000D+00  E= 8.308391D-01  Symmetry=b1u
+              MO Center= -1.7D-11,  1.6D-11,  1.5D-12, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   235      0.765054  24 C  pz              249      0.765054  25 C  pz        
+   619      0.765054  60 C  pz              633      0.765054  61 C  pz        
+   101     -0.459511  11 N  pz              767     -0.459511  74 N  pz        
+   179     -0.442293  20 N  pz              193     -0.442293  21 N  pz        
+   675     -0.442293  64 N  pz              689     -0.442293  65 N  pz        
+
+ Vector  402  Occ=0.000000D+00  E= 8.313139D-01  Symmetry=au
+              MO Center=  4.3D-11, -9.0D-12, -3.6D-13, r^2= 8.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45     -0.526743   7 C  pz               59      0.526743   8 C  pz        
+   809      0.526743  77 C  pz              823     -0.526743  78 C  pz        
+   119      0.510159  14 C  pz              133     -0.510159  15 C  pz        
+   735     -0.510159  70 C  pz              749      0.510159  71 C  pz        
+    13      0.480991   3 C  pz               27     -0.480991   4 C  pz        
+
+ Vector  403  Occ=0.000000D+00  E= 8.405967D-01  Symmetry=b1u
+              MO Center=  1.2D-10,  3.0D-12,  7.4D-13, r^2= 5.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   119      0.683069  14 C  pz              133      0.683069  15 C  pz        
+   735      0.683069  70 C  pz              749      0.683069  71 C  pz        
+   179     -0.393286  20 N  pz              193     -0.393286  21 N  pz        
+   675     -0.393286  64 N  pz              689     -0.393286  65 N  pz        
+   267     -0.352192  28 N  pz              601     -0.352192  57 N  pz        
+
+ Vector  404  Occ=0.000000D+00  E= 8.511768D-01  Symmetry=b2g
+              MO Center=  5.6D-11,  6.3D-13, -3.1D-13, r^2= 5.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   119      0.639511  14 C  pz              133      0.639511  15 C  pz        
+   735     -0.639511  70 C  pz              749     -0.639511  71 C  pz        
+   309      0.526308  31 C  pz              323      0.526308  32 C  pz        
+   545     -0.526308  53 C  pz              559     -0.526308  54 C  pz        
+   179     -0.486997  20 N  pz              193     -0.486997  21 N  pz        
+
+ Vector  405  Occ=0.000000D+00  E= 8.610793D-01  Symmetry=b2u
+              MO Center=  1.7D-10,  2.6D-11, -4.8D-13, r^2= 2.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   339      2.052873  35 C  px              353     -2.052873  36 C  px        
+   511     -2.052873  49 C  px              525      2.052873  50 C  px        
+   307      1.565754  31 C  px              321     -1.565754  32 C  px        
+   543     -1.565754  53 C  px              557      1.565754  54 C  px        
+   426     -1.419112  42 C  py              440     -1.419112  43 C  py        
+
+ Vector  406  Occ=0.000000D+00  E= 8.627254D-01  Symmetry=b3g
+              MO Center= -3.9D-12, -2.1D-11, -7.7D-15, r^2= 6.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   119      0.564790  14 C  pz              133     -0.564790  15 C  pz        
+   735      0.564790  70 C  pz              749     -0.564790  71 C  pz        
+   397     -0.554926  39 C  pz              411      0.554926  40 C  pz        
+   427      0.557443  42 C  pz              441     -0.557443  43 C  pz        
+   457     -0.554926  45 C  pz              471      0.554926  46 C  pz        
+
+ Vector  407  Occ=0.000000D+00  E= 8.641973D-01  Symmetry=b1g
+              MO Center=  8.4D-12,  1.7D-11, -1.4D-12, r^2= 2.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396      2.152993  39 C  py              410      2.152993  40 C  py        
+   456     -2.152993  45 C  py              470     -2.152993  46 C  py        
+   425     -1.481130  42 C  px              439      1.481130  43 C  px        
+   280      0.928475  29 C  py              294      0.928475  30 C  py        
+   572     -0.928475  55 C  py              586     -0.928475  56 C  py        
+
+ Vector  408  Occ=0.000000D+00  E= 8.699910D-01  Symmetry=au
+              MO Center=  9.7D-11, -1.3D-11, -3.2D-14, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      0.566302   7 C  pz               59     -0.566302   8 C  pz        
+   809     -0.566302  77 C  pz              823      0.566302  78 C  pz        
+    73     -0.551420   9 C  pz               87      0.551420  10 C  pz        
+   781      0.551420  75 C  pz              795     -0.551420  76 C  pz        
+   309     -0.547111  31 C  pz              323      0.547111  32 C  pz        
+
+ Vector  409  Occ=0.000000D+00  E= 8.703176D-01  Symmetry=b3g
+              MO Center=  3.2D-12, -3.9D-11,  3.8D-13, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      0.612167   7 C  pz               59     -0.612167   8 C  pz        
+   809      0.612167  77 C  pz              823     -0.612167  78 C  pz        
+   309     -0.594573  31 C  pz              323      0.594573  32 C  pz        
+   545     -0.594573  53 C  pz              559      0.594573  54 C  pz        
+    73     -0.486504   9 C  pz               87      0.486504  10 C  pz        
+
+ Vector  410  Occ=0.000000D+00  E= 8.706489D-01  Symmetry=b3u
+              MO Center= -4.3D-11, -1.2D-11,  1.7D-13, r^2= 5.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   232     -0.976254  24 C  s               246     -0.976254  25 C  s         
+   616      0.976254  60 C  s               630      0.976254  61 C  s         
+   116      0.898277  14 C  s               130      0.898277  15 C  s         
+   732     -0.898277  70 C  s               746     -0.898277  71 C  s         
+   234     -0.826481  24 C  py              248      0.826481  25 C  py        
+
+ Vector  411  Occ=0.000000D+00  E= 8.710521D-01  Symmetry=ag
+              MO Center=  2.9D-12,  6.9D-11,  2.4D-13, r^2= 6.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   232     -0.986763  24 C  s               246     -0.986763  25 C  s         
+   616     -0.986763  60 C  s               630     -0.986763  61 C  s         
+   116      0.912490  14 C  s               130      0.912490  15 C  s         
+   732      0.912490  70 C  s               746      0.912490  71 C  s         
+   234     -0.838142  24 C  py              248      0.838142  25 C  py        
+
+ Vector  412  Occ=0.000000D+00  E= 8.761990D-01  Symmetry=b3u
+              MO Center=  1.4D-10,  2.3D-10,  2.3D-12, r^2= 9.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   117     -1.071452  14 C  px              131     -1.071452  15 C  px        
+   733     -1.071452  70 C  px              747     -1.071452  71 C  px        
+    98     -1.045952  11 N  s               764      1.045952  74 N  s         
+    44      0.991506   7 C  py               58     -0.991506   8 C  py        
+   808     -0.991506  77 C  py              822      0.991506  78 C  py        
+
+ Vector  413  Occ=0.000000D+00  E= 8.762926D-01  Symmetry=ag
+              MO Center=  2.2D-11, -3.3D-11,  4.9D-12, r^2= 9.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   117     -1.077763  14 C  px              131     -1.077763  15 C  px        
+   733      1.077763  70 C  px              747      1.077763  71 C  px        
+    98     -1.026894  11 N  s               764     -1.026894  74 N  s         
+    44      0.987684   7 C  py               58     -0.987684   8 C  py        
+   808      0.987684  77 C  py              822     -0.987684  78 C  py        
+
+ Vector  414  Occ=0.000000D+00  E= 8.865763D-01  Symmetry=b1g
+              MO Center= -4.7D-11,  9.8D-11, -1.4D-13, r^2= 5.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   339      1.996180  35 C  px              353     -1.996180  36 C  px        
+   511      1.996180  49 C  px              525     -1.996180  50 C  px        
+   279     -1.694551  29 C  px              293      1.694551  30 C  px        
+   571     -1.694551  55 C  px              585      1.694551  56 C  px        
+   307      1.501021  31 C  px              321     -1.501021  32 C  px        
+
+ Vector  415  Occ=0.000000D+00  E= 8.871244D-01  Symmetry=au
+              MO Center= -7.7D-12, -9.8D-13, -2.6D-13, r^2= 5.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   235      0.617107  24 C  pz              249     -0.617107  25 C  pz        
+   341      0.614458  35 C  pz              355     -0.614458  36 C  pz        
+   513     -0.614458  49 C  pz              527      0.614458  50 C  pz        
+   619     -0.617107  60 C  pz              633      0.617107  61 C  pz        
+   119     -0.359387  14 C  pz              133      0.359387  15 C  pz        
+
+ Vector  416  Occ=0.000000D+00  E= 8.885111D-01  Symmetry=b2u
+              MO Center=  3.9D-11,  1.0D-10, -1.6D-12, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   233      1.423107  24 C  px              247     -1.423107  25 C  px        
+   617     -1.423107  60 C  px              631      1.423107  61 C  px        
+   306     -1.032903  31 C  s               320      1.032903  32 C  s         
+   542     -1.032903  53 C  s               556      1.032903  54 C  s         
+   339     -1.026998  35 C  px              353      1.026998  36 C  px        
+
+ Vector  417  Occ=0.000000D+00  E= 8.982759D-01  Symmetry=b3u
+              MO Center=  3.2D-11, -1.3D-11, -8.7D-14, r^2= 5.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   394      0.725965  39 C  s               408      0.725965  40 C  s         
+   454     -0.725965  45 C  s               468     -0.725965  46 C  s         
+   205      0.590709  22 C  px              219      0.590709  23 C  px        
+   645      0.590709  62 C  px              659      0.590709  63 C  px        
+   116      0.574946  14 C  s               130      0.574946  15 C  s         
+
+ Vector  418  Occ=0.000000D+00  E= 8.983776D-01  Symmetry=ag
+              MO Center=  1.1D-11, -4.6D-12,  1.7D-12, r^2= 5.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   280     -0.634298  29 C  py              294      0.634298  30 C  py        
+   572     -0.634298  55 C  py              586      0.634298  56 C  py        
+   205      0.610642  22 C  px              219      0.610642  23 C  px        
+   645     -0.610642  62 C  px              659     -0.610642  63 C  px        
+   339     -0.556463  35 C  px              353     -0.556463  36 C  px        
+
+ Vector  419  Occ=0.000000D+00  E= 9.071517D-01  Symmetry=ag
+              MO Center= -4.0D-11, -6.1D-11, -1.0D-12, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      1.177051   7 C  py               58     -1.177051   8 C  py        
+   808      1.177051  77 C  py              822     -1.177051  78 C  py        
+    11     -1.069608   3 C  px               25     -1.069608   4 C  px        
+   839      1.069608  81 C  px              853      1.069608  82 C  px        
+    70      1.031348   9 C  s                84      1.031348  10 C  s         
+
+ Vector  420  Occ=0.000000D+00  E= 9.075309D-01  Symmetry=b3u
+              MO Center= -3.0D-12, -2.9D-11, -2.7D-13, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      1.174946   7 C  py               58     -1.174946   8 C  py        
+   808     -1.174946  77 C  py              822      1.174946  78 C  py        
+    11     -1.059312   3 C  px               25     -1.059312   4 C  px        
+   839     -1.059312  81 C  px              853     -1.059312  82 C  px        
+    70      1.023770   9 C  s                84      1.023770  10 C  s         
+
+ Vector  421  Occ=0.000000D+00  E= 9.096621D-01  Symmetry=b1g
+              MO Center= -9.3D-12,  4.3D-11,  6.3D-15, r^2= 5.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   425     -1.848320  42 C  px              439      1.848320  43 C  px        
+   396      1.781735  39 C  py              410      1.781735  40 C  py        
+   456     -1.781735  45 C  py              470     -1.781735  46 C  py        
+   339     -1.167425  35 C  px              353      1.167425  36 C  px        
+   511     -1.167425  49 C  px              525      1.167425  50 C  px        
+
+ Vector  422  Occ=0.000000D+00  E= 9.114410D-01  Symmetry=b1u
+              MO Center=  4.1D-09, -1.5D-11,  4.6D-12, r^2= 3.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   369      0.509721  37 N  pz              383      0.509721  38 N  pz        
+   485      0.509721  47 N  pz              499      0.509721  48 N  pz        
+   341     -0.403399  35 C  pz              355     -0.403399  36 C  pz        
+   513     -0.403399  49 C  pz              527     -0.403399  50 C  pz        
+   101     -0.400020  11 N  pz              767     -0.400020  74 N  pz        
+
+ Vector  423  Occ=0.000000D+00  E= 9.131903D-01  Symmetry=b2u
+              MO Center= -6.6D-11,  6.3D-11, -4.5D-13, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   145      1.211253  16 C  px              159     -1.211253  17 C  px        
+   705     -1.211253  68 C  px              719      1.211253  69 C  px        
+    72      1.059543   9 C  py               86      1.059543  10 C  py        
+   205      1.058887  22 C  px              219     -1.058887  23 C  px        
+   645     -1.058887  62 C  px              659      1.058887  63 C  px        
+
+ Vector  424  Occ=0.000000D+00  E= 9.134387D-01  Symmetry=b2g
+              MO Center= -4.1D-09, -1.2D-12, -4.8D-13, r^2= 1.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   369      0.722702  37 N  pz              383      0.722702  38 N  pz        
+   485     -0.722702  47 N  pz              499     -0.722702  48 N  pz        
+   365     -0.435465  37 N  pz              379     -0.435465  38 N  pz        
+   481      0.435465  47 N  pz              495      0.435465  48 N  pz        
+   341     -0.313285  35 C  pz              355     -0.313285  36 C  pz        
+
+ Vector  425  Occ=0.000000D+00  E= 9.151733D-01  Symmetry=b1g
+              MO Center= -7.6D-11, -2.7D-11, -3.4D-13, r^2= 9.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   145      1.213147  16 C  px              159     -1.213147  17 C  px        
+   705      1.213147  68 C  px              719     -1.213147  69 C  px        
+    72      1.059370   9 C  py               86      1.059370  10 C  py        
+   780     -1.059370  75 C  py              794     -1.059370  76 C  py        
+   205      0.896053  22 C  px              219     -0.896053  23 C  px        
+
+ Vector  426  Occ=0.000000D+00  E= 9.181369D-01  Symmetry=b3g
+              MO Center= -1.7D-12,  3.3D-11, -2.3D-12, r^2= 6.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   179      0.674409  20 N  pz              193     -0.674409  21 N  pz        
+   675      0.674409  64 N  pz              689     -0.674409  65 N  pz        
+   235     -0.566890  24 C  pz              249      0.566890  25 C  pz        
+   619     -0.566890  60 C  pz              633      0.566890  61 C  pz        
+   397      0.499799  39 C  pz              411     -0.499799  40 C  pz        
+
+ Vector  427  Occ=0.000000D+00  E= 9.197722D-01  Symmetry=b2u
+              MO Center=  6.2D-08,  1.7D-09,  2.0D-11, r^2= 4.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   426      3.166278  42 C  py              440      3.166278  43 C  py        
+   395     -2.314305  39 C  px              409      2.314305  40 C  px        
+   455      2.314305  45 C  px              469     -2.314305  46 C  px        
+   394     -2.130915  39 C  s               408      2.130915  40 C  s         
+   454     -2.130915  45 C  s               468      2.130915  46 C  s         
+
+ Vector  428  Occ=0.000000D+00  E= 9.217829D-01  Symmetry=au
+              MO Center=  1.2D-14, -1.5D-12, -4.7D-12, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   179      0.718071  20 N  pz              193     -0.718071  21 N  pz        
+   675     -0.718071  64 N  pz              689      0.718071  65 N  pz        
+   119     -0.518603  14 C  pz              133      0.518603  15 C  pz        
+   735      0.518603  70 C  pz              749     -0.518603  71 C  pz        
+   309     -0.443066  31 C  pz              323      0.443066  32 C  pz        
+
+ Vector  429  Occ=0.000000D+00  E= 9.223970D-01  Symmetry=b2u
+              MO Center= -6.2D-11,  6.9D-11,  8.4D-13, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   426      2.170304  42 C  py              440      2.170304  43 C  py        
+   395     -1.485354  39 C  px              409      1.485354  40 C  px        
+   455      1.485354  45 C  px              469     -1.485354  46 C  px        
+   394     -1.405386  39 C  s               408      1.405386  40 C  s         
+   454     -1.405386  45 C  s               468      1.405386  46 C  s         
+
+ Vector  430  Occ=0.000000D+00  E= 9.225611D-01  Symmetry=b3u
+              MO Center=  2.4D-11,  2.2D-11,  1.0D-12, r^2= 9.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   145      1.381602  16 C  px              159      1.381602  17 C  px        
+   705      1.381602  68 C  px              719      1.381602  69 C  px        
+   205      1.261970  22 C  px              219      1.261970  23 C  px        
+   645      1.261970  62 C  px              659      1.261970  63 C  px        
+   204     -1.036640  22 C  s               218     -1.036640  23 C  s         
+
+ Vector  431  Occ=0.000000D+00  E= 9.229330D-01  Symmetry=ag
+              MO Center=  1.9D-11, -3.9D-09,  5.3D-13, r^2= 9.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   145      1.374733  16 C  px              159      1.374733  17 C  px        
+   705     -1.374733  68 C  px              719     -1.374733  69 C  px        
+   205      1.238960  22 C  px              219      1.238960  23 C  px        
+   645     -1.238960  62 C  px              659     -1.238960  63 C  px        
+   204     -1.074119  22 C  s               218     -1.074119  23 C  s         
+
+ Vector  432  Occ=0.000000D+00  E= 9.248765D-01  Symmetry=b1g
+              MO Center= -6.2D-08, -1.5D-12,  3.9D-14, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      1.483093  16 C  s               158     -1.483093  17 C  s         
+   704     -1.483092  68 C  s               718      1.483092  69 C  s         
+    71     -1.260205   9 C  px               85      1.260205  10 C  px        
+   779     -1.260205  75 C  px              793      1.260205  76 C  px        
+    42      1.089988   7 C  s                56     -1.089988   8 C  s         
+
+ Vector  433  Occ=0.000000D+00  E= 9.326755D-01  Symmetry=b3g
+              MO Center=  6.1D-11, -5.1D-11, -3.2D-11, r^2= 2.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   397      1.214247  39 C  pz              411     -1.214247  40 C  pz        
+   457      1.214247  45 C  pz              471     -1.214247  46 C  pz        
+   427     -0.952617  42 C  pz              441      0.952617  43 C  pz        
+   341     -0.486450  35 C  pz              355      0.486450  36 C  pz        
+   513     -0.486450  49 C  pz              527      0.486450  50 C  pz        
+
+ Vector  434  Occ=0.000000D+00  E= 9.381563D-01  Symmetry=b2u
+              MO Center=  1.3D-10,  3.7D-11, -1.6D-12, r^2= 7.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306      1.495101  31 C  s               320     -1.495101  32 C  s         
+   542      1.495101  53 C  s               556     -1.495101  54 C  s         
+   339      1.265972  35 C  px              353     -1.265972  36 C  px        
+   511     -1.265972  49 C  px              525      1.265972  50 C  px        
+    10     -1.238834   3 C  s                24      1.238834   4 C  s         
+
+ Vector  435  Occ=0.000000D+00  E= 9.395553D-01  Symmetry=ag
+              MO Center= -9.8D-11,  2.8D-09, -1.6D-12, r^2= 1.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   426      2.753197  42 C  py              440     -2.753197  43 C  py        
+   418      1.958144  41 H  s               448      1.958144  44 H  s         
+   395     -1.126167  39 C  px              409     -1.126167  40 C  px        
+   455      1.126167  45 C  px              469      1.126167  46 C  px        
+   422     -0.673924  42 C  py              436      0.673924  43 C  py        
+
+ Vector  436  Occ=0.000000D+00  E= 9.396899D-01  Symmetry=b1g
+              MO Center= -1.9D-10, -1.3D-11, -2.7D-13, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      1.876587   3 C  s                24     -1.876587   4 C  s         
+   838     -1.876587  81 C  s               852      1.876587  82 C  s         
+    12      1.683451   3 C  py               26      1.683451   4 C  py        
+   840     -1.683451  81 C  py              854     -1.683451  82 C  py        
+    11      1.385084   3 C  px               25     -1.385084   4 C  px        
+
+ Vector  437  Occ=0.000000D+00  E= 9.401047D-01  Symmetry=b2u
+              MO Center= -3.3D-11, -3.9D-11,  3.4D-11, r^2= 8.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      1.383471   3 C  s                24     -1.383471   4 C  s         
+   838      1.383471  81 C  s               852     -1.383471  82 C  s         
+    11      1.335941   3 C  px               25     -1.335941   4 C  px        
+   839     -1.335941  81 C  px              853      1.335941  82 C  px        
+    12      1.238384   3 C  py               26      1.238384   4 C  py        
+
+ Vector  438  Occ=0.000000D+00  E= 9.419240D-01  Symmetry=b3u
+              MO Center=  2.3D-11, -2.0D-12, -1.5D-13, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144     -1.579278  16 C  s               158     -1.579278  17 C  s         
+   704      1.579278  68 C  s               718      1.579278  69 C  s         
+    71      1.475585   9 C  px               85      1.475585  10 C  px        
+   779      1.475585  75 C  px              793      1.475585  76 C  px        
+   118     -1.383411  14 C  py              132      1.383411  15 C  py        
+
+ Vector  439  Occ=0.000000D+00  E= 9.421859D-01  Symmetry=ag
+              MO Center= -2.0D-11, -7.1D-10, -7.5D-12, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144     -1.507566  16 C  s               158     -1.507566  17 C  s         
+   704     -1.507566  68 C  s               718     -1.507566  69 C  s         
+    71      1.419361   9 C  px               85      1.419361  10 C  px        
+   779     -1.419361  75 C  px              793     -1.419361  76 C  px        
+   146     -1.350319  16 C  py              160      1.350319  17 C  py        
+
+ Vector  440  Occ=0.000000D+00  E= 9.538328D-01  Symmetry=b2g
+              MO Center= -5.9D-12,  2.7D-13,  2.6D-13, r^2= 6.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   267      0.837654  28 N  pz              601     -0.837654  57 N  pz        
+   101     -0.718169  11 N  pz              767      0.718169  74 N  pz        
+   309     -0.565365  31 C  pz              323     -0.565365  32 C  pz        
+   545      0.565365  53 C  pz              559      0.565365  54 C  pz        
+   263     -0.443736  28 N  pz              597      0.443736  57 N  pz        
+
+ Vector  441  Occ=0.000000D+00  E= 9.564621D-01  Symmetry=b2u
+              MO Center=  1.3D-11,  1.4D-11, -3.7D-12, r^2= 8.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70     -1.539433   9 C  s                84      1.539433  10 C  s         
+   778     -1.539433  75 C  s               792      1.539433  76 C  s         
+    11      1.429940   3 C  px               25     -1.429940   4 C  px        
+   839     -1.429940  81 C  px              853      1.429940  82 C  px        
+   278      1.381947  29 C  s               292     -1.381947  30 C  s         
+
+ Vector  442  Occ=0.000000D+00  E= 9.564764D-01  Symmetry=b3u
+              MO Center= -1.8D-11,  2.9D-11, -6.2D-14, r^2= 3.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   394     -1.616521  39 C  s               408     -1.616521  40 C  s         
+   454      1.616521  45 C  s               468      1.616521  46 C  s         
+   279      1.542237  29 C  px              293      1.542237  30 C  px        
+   571      1.542237  55 C  px              585      1.542237  56 C  px        
+   425     -1.164144  42 C  px              439     -1.164144  43 C  px        
+
+ Vector  443  Occ=0.000000D+00  E= 9.574186D-01  Symmetry=b1g
+              MO Center= -1.3D-10, -6.0D-12, -4.3D-13, r^2= 7.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   206      1.363726  22 C  py              220      1.363726  23 C  py        
+   646     -1.363726  62 C  py              660     -1.363726  63 C  py        
+    70      1.350131   9 C  s                84     -1.350131  10 C  s         
+   278     -1.348217  29 C  s               292      1.348217  30 C  s         
+   570      1.348217  55 C  s               584     -1.348217  56 C  s         
+
+ Vector  444  Occ=0.000000D+00  E= 9.602144D-01  Symmetry=b1g
+              MO Center=  4.1D-08,  4.2D-10,  1.9D-12, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396      1.878399  39 C  py              410      1.878399  40 C  py        
+   456     -1.878399  45 C  py              470     -1.878399  46 C  py        
+    11      1.323408   3 C  px               25     -1.323408   4 C  px        
+   839      1.323408  81 C  px              853     -1.323408  82 C  px        
+   306      1.112417  31 C  s               320     -1.112417  32 C  s         
+
+ Vector  445  Occ=0.000000D+00  E= 9.629484D-01  Symmetry=b2u
+              MO Center= -4.1D-08,  7.5D-12,  9.9D-12, r^2= 5.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   232      1.531631  24 C  s               246     -1.531631  25 C  s         
+   616      1.531631  60 C  s               630     -1.531631  61 C  s         
+   279      1.283727  29 C  px              293     -1.283727  30 C  px        
+   571     -1.283727  55 C  px              585      1.283727  56 C  px        
+    11      1.131712   3 C  px               25     -1.131712   4 C  px        
+
+ Vector  446  Occ=0.000000D+00  E= 9.644754D-01  Symmetry=ag
+              MO Center= -1.2D-11, -2.1D-10,  1.0D-11, r^2= 3.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   279      1.509638  29 C  px              293      1.509638  30 C  px        
+   571     -1.509638  55 C  px              585     -1.509638  56 C  px        
+   264     -1.217962  28 N  s               598     -1.217962  57 N  s         
+   330     -0.962826  33 H  s               332     -0.962826  34 H  s         
+   534     -0.962826  51 H  s               536     -0.962826  52 H  s         
+
+ Vector  447  Occ=0.000000D+00  E= 9.647002D-01  Symmetry=b1u
+              MO Center= -5.3D-13,  1.3D-11,  4.7D-13, r^2= 5.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   101      0.742409  11 N  pz              767      0.742409  74 N  pz        
+   267     -0.679203  28 N  pz              601     -0.679203  57 N  pz        
+   309      0.615513  31 C  pz              323      0.615513  32 C  pz        
+   545      0.615513  53 C  pz              559      0.615513  54 C  pz        
+    97     -0.426325  11 N  pz              763     -0.426325  74 N  pz        
+
+ Vector  448  Occ=0.000000D+00  E= 9.726621D-01  Symmetry=b1u
+              MO Center= -3.0D-09, -1.9D-11,  2.0D-11, r^2= 5.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   267      0.736543  28 N  pz              601      0.736543  57 N  pz        
+   101      0.548013  11 N  pz              767      0.548013  74 N  pz        
+   309     -0.458465  31 C  pz              323     -0.458465  32 C  pz        
+   545     -0.458465  53 C  pz              559     -0.458465  54 C  pz        
+   179     -0.446661  20 N  pz              193     -0.446661  21 N  pz        
+
+ Vector  449  Occ=0.000000D+00  E= 9.746278D-01  Symmetry=b2g
+              MO Center=  3.0D-09, -6.6D-13, -2.4D-13, r^2= 6.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   101      0.656638  11 N  pz              767     -0.656638  74 N  pz        
+   267      0.561275  28 N  pz              601     -0.561275  57 N  pz        
+   179     -0.472820  20 N  pz              193     -0.472820  21 N  pz        
+   675      0.472820  64 N  pz              689      0.472820  65 N  pz        
+    97     -0.400897  11 N  pz              763      0.400897  74 N  pz        
+
+ Vector  450  Occ=0.000000D+00  E= 9.880305D-01  Symmetry=b3u
+              MO Center=  2.8D-12,  5.5D-10,  4.5D-13, r^2= 5.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      0.924880  28 N  s               598     -0.924880  57 N  s         
+   206      0.904538  22 C  py              220     -0.904538  23 C  py        
+   646     -0.904538  62 C  py              660      0.904538  63 C  py        
+   234      0.888823  24 C  py              248     -0.888823  25 C  py        
+   308     -0.886037  31 C  py              322      0.886037  32 C  py        
+
+ Vector  451  Occ=0.000000D+00  E= 9.892502D-01  Symmetry=ag
+              MO Center= -9.7D-11,  1.2D-10,  1.2D-12, r^2= 6.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   234      0.943639  24 C  py              248     -0.943639  25 C  py        
+   618      0.943639  60 C  py              632     -0.943639  61 C  py        
+   278     -0.850372  29 C  s               292     -0.850372  30 C  s         
+   570     -0.850372  55 C  s               584     -0.850372  56 C  s         
+   206      0.835432  22 C  py              220     -0.835432  23 C  py        
+
+ Vector  452  Occ=0.000000D+00  E= 9.907023D-01  Symmetry=b1g
+              MO Center= -2.7D-11,  2.3D-11,  6.0D-13, r^2= 3.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396      3.028991  39 C  py              410      3.028991  40 C  py        
+   456     -3.028991  45 C  py              470     -3.028991  46 C  py        
+   425     -2.069793  42 C  px              439      2.069793  43 C  px        
+   367      1.952804  37 N  px              381     -1.952804  38 N  px        
+   483      1.952804  47 N  px              497     -1.952804  48 N  px        
+
+ Vector  453  Occ=0.000000D+00  E= 9.957518D-01  Symmetry=b3g
+              MO Center=  2.3D-13,  2.9D-11, -4.9D-13, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   369     -0.968957  37 N  pz              383      0.968957  38 N  pz        
+   485     -0.968957  47 N  pz              499      0.968957  48 N  pz        
+   341      0.925977  35 C  pz              355     -0.925977  36 C  pz        
+   513      0.925977  49 C  pz              527     -0.925977  50 C  pz        
+   397      0.829410  39 C  pz              411     -0.829410  40 C  pz        
+
+ Vector  454  Occ=0.000000D+00  E= 9.962977D-01  Symmetry=b3u
+              MO Center=  7.7D-11, -8.8D-10, -4.2D-13, r^2= 4.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   394      1.881030  39 C  s               408      1.881030  40 C  s         
+   454     -1.881030  45 C  s               468     -1.881030  46 C  s         
+   425      1.376528  42 C  px              439      1.376528  43 C  px        
+   338     -0.944049  35 C  s               352     -0.944049  36 C  s         
+   510      0.944049  49 C  s               524      0.944049  50 C  s         
+
+ Vector  455  Occ=0.000000D+00  E= 9.964685D-01  Symmetry=b2u
+              MO Center=  7.5D-10,  1.0D-12,  1.6D-12, r^2= 8.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.336361   3 C  px               25     -1.336361   4 C  px        
+   839     -1.336361  81 C  px              853      1.336361  82 C  px        
+    42     -1.292596   7 C  s                56      1.292596   8 C  s         
+   806     -1.292596  77 C  s               820      1.292596  78 C  s         
+    12     -1.170070   3 C  py               26     -1.170070   4 C  py        
+
+ Vector  456  Occ=0.000000D+00  E= 1.002728D+00  Symmetry=b1g
+              MO Center= -4.5D-08, -7.3D-09,  8.1D-13, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      1.657968   7 C  s                56     -1.657968   8 C  s         
+   806     -1.657968  77 C  s               820      1.657968  78 C  s         
+    11     -1.445022   3 C  px               25      1.445022   4 C  px        
+   839     -1.445022  81 C  px              853      1.445022  82 C  px        
+    12      1.274657   3 C  py               26      1.274657   4 C  py        
+
+ Vector  457  Occ=0.000000D+00  E= 1.004717D+00  Symmetry=ag
+              MO Center=  9.1D-12, -1.7D-11,  6.9D-12, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   146      1.292367  16 C  py              160     -1.292367  17 C  py        
+   706      1.292367  68 C  py              720     -1.292367  69 C  py        
+   234     -1.185367  24 C  py              248      1.185367  25 C  py        
+   618     -1.185367  60 C  py              632      1.185367  61 C  py        
+   206     -1.138594  22 C  py              220      1.138594  23 C  py        
+
+ Vector  458  Occ=0.000000D+00  E= 1.009758D+00  Symmetry=b2u
+              MO Center=  4.3D-08,  3.8D-11, -3.9D-12, r^2= 6.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      1.616105  42 C  s               438     -1.616105  43 C  s         
+    42      1.180383   7 C  s                56     -1.180383   8 C  s         
+   806      1.180383  77 C  s               820     -1.180383  78 C  s         
+   395     -1.151762  39 C  px              409      1.151762  40 C  px        
+   455      1.151762  45 C  px              469     -1.151762  46 C  px        
+
+ Vector  459  Occ=0.000000D+00  E= 1.012818D+00  Symmetry=b3u
+              MO Center=  3.5D-08, -2.9D-09, -9.4D-13, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   394      1.473422  39 C  s               408      1.473422  40 C  s         
+   454     -1.473422  45 C  s               468     -1.473422  46 C  s         
+   205      1.244716  22 C  px              219      1.244716  23 C  px        
+   645      1.244716  62 C  px              659      1.244716  63 C  px        
+   145      1.142678  16 C  px              159      1.142678  17 C  px        
+
+ Vector  460  Occ=0.000000D+00  E= 1.022701D+00  Symmetry=ag
+              MO Center= -3.5D-08,  2.3D-11,  5.1D-12, r^2= 5.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338      1.186677  35 C  s               352      1.186677  36 C  s         
+   510      1.186677  49 C  s               524      1.186677  50 C  s         
+   145     -0.940699  16 C  px              159     -0.940699  17 C  px        
+   705      0.940699  68 C  px              719      0.940699  69 C  px        
+   205     -0.795968  22 C  px              219     -0.795968  23 C  px        
+
+ Vector  461  Occ=0.000000D+00  E= 1.032534D+00  Symmetry=b1g
+              MO Center= -2.0D-08, -1.1D-09,  2.7D-11, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    72      0.743148   9 C  py               86      0.743148  10 C  py        
+   780     -0.743148  75 C  py              794     -0.743148  76 C  py        
+   204      0.714303  22 C  s               218     -0.714303  23 C  s         
+   308      0.713648  31 C  py              322      0.713648  32 C  py        
+   544     -0.713648  53 C  py              558     -0.713648  54 C  py        
+
+ Vector  462  Occ=0.000000D+00  E= 1.034192D+00  Symmetry=b3u
+              MO Center=  9.4D-12, -5.0D-09, -5.0D-13, r^2= 3.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   394      2.388692  39 C  s               408      2.388692  40 C  s         
+   454     -2.388692  45 C  s               468     -2.388692  46 C  s         
+   425      2.273582  42 C  px              439      2.273582  43 C  px        
+   396     -1.490879  39 C  py              410      1.490879  40 C  py        
+   456      1.490879  45 C  py              470     -1.490879  46 C  py        
+
+ Vector  463  Occ=0.000000D+00  E= 1.036918D+00  Symmetry=au
+              MO Center= -5.8D-11, -3.6D-14, -2.8D-11, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   369     -0.980560  37 N  pz              383      0.980560  38 N  pz        
+   485      0.980560  47 N  pz              499     -0.980560  48 N  pz        
+   341      0.892221  35 C  pz              355     -0.892221  36 C  pz        
+   513     -0.892221  49 C  pz              527      0.892221  50 C  pz        
+   397      0.837614  39 C  pz              411     -0.837614  40 C  pz        
+
+ Vector  464  Occ=0.000000D+00  E= 1.037704D+00  Symmetry=b2u
+              MO Center=  4.6D-09,  5.7D-11, -1.3D-11, r^2= 7.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      1.392318  42 C  s               438     -1.392318  43 C  s         
+   395     -0.987340  39 C  px              409      0.987340  40 C  px        
+   455      0.987340  45 C  px              469     -0.987340  46 C  px        
+   204      0.930834  22 C  s               218     -0.930834  23 C  s         
+   644      0.930834  62 C  s               658     -0.930834  63 C  s         
+
+ Vector  465  Occ=0.000000D+00  E= 1.039599D+00  Symmetry=b3u
+              MO Center=  9.9D-12,  1.0D-08, -2.2D-13, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.830635   3 C  s                24      0.830635   4 C  s         
+   838     -0.830635  81 C  s               852     -0.830635  82 C  s         
+   117      0.782761  14 C  px              131      0.782761  15 C  px        
+   733      0.782761  70 C  px              747      0.782761  71 C  px        
+    71      0.746784   9 C  px               85      0.746784  10 C  px        
+
+ Vector  466  Occ=0.000000D+00  E= 1.039981D+00  Symmetry=ag
+              MO Center= -1.6D-10,  2.1D-10, -8.6D-12, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204     -0.819551  22 C  s               218     -0.819551  23 C  s         
+   644     -0.819551  62 C  s               658     -0.819551  63 C  s         
+    10      0.792019   3 C  s                24      0.792019   4 C  s         
+   838      0.792019  81 C  s               852      0.792019  82 C  s         
+    71      0.710242   9 C  px               85      0.710242  10 C  px        
+
+ Vector  467  Occ=0.000000D+00  E= 1.041934D+00  Symmetry=b2u
+              MO Center=  1.2D-08,  5.8D-11, -1.7D-12, r^2= 8.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   118      1.670575  14 C  py              132      1.670575  15 C  py        
+   734      1.670575  70 C  py              748      1.670575  71 C  py        
+   177      1.343929  20 N  px              191     -1.343929  21 N  px        
+   673     -1.343929  64 N  px              687      1.343929  65 N  px        
+   234     -1.325313  24 C  py              248     -1.325313  25 C  py        
+
+ Vector  468  Occ=0.000000D+00  E= 1.042429D+00  Symmetry=b1g
+              MO Center=  7.6D-11,  7.1D-09, -7.0D-14, r^2= 7.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   118      1.670802  14 C  py              132      1.670802  15 C  py        
+   734     -1.670802  70 C  py              748     -1.670802  71 C  py        
+   177      1.357116  20 N  px              191     -1.357116  21 N  px        
+   234     -1.353109  24 C  py              248     -1.353109  25 C  py        
+   618      1.353109  60 C  py              632      1.353109  61 C  py        
+
+ Vector  469  Occ=0.000000D+00  E= 1.056019D+00  Symmetry=ag
+              MO Center=  2.2D-10, -2.0D-11, -1.8D-11, r^2= 9.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      1.190350   3 C  s                24      1.190350   4 C  s         
+   838      1.190350  81 C  s               852      1.190350  82 C  s         
+   144      1.087757  16 C  s               158      1.087757  17 C  s         
+   704      1.087757  68 C  s               718      1.087757  69 C  s         
+   232     -0.888473  24 C  s               246     -0.888473  25 C  s         
+
+ Vector  470  Occ=0.000000D+00  E= 1.057200D+00  Symmetry=b3u
+              MO Center=  6.3D-11, -1.1D-09, -4.4D-13, r^2= 9.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      1.147591   3 C  s                24      1.147591   4 C  s         
+   838     -1.147591  81 C  s               852     -1.147591  82 C  s         
+   144      1.126352  16 C  s               158      1.126352  17 C  s         
+   704     -1.126352  68 C  s               718     -1.126352  69 C  s         
+   232     -1.062220  24 C  s               246     -1.062220  25 C  s         
+
+ Vector  471  Occ=0.000000D+00  E= 1.070486D+00  Symmetry=b1g
+              MO Center= -1.6D-10,  2.7D-10,  1.5D-13, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   425     -1.240821  42 C  px              439      1.240821  43 C  px        
+    43      1.213686   7 C  px               57     -1.213686   8 C  px        
+   807      1.213686  77 C  px              821     -1.213686  78 C  px        
+   100      1.181878  11 N  py              766     -1.181878  74 N  py        
+   396      1.126931  39 C  py              410      1.126931  40 C  py        
+
+ Vector  472  Occ=0.000000D+00  E= 1.072790D+00  Symmetry=b2u
+              MO Center=  5.2D-09, -1.0D-11, -1.4D-13, r^2= 8.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      1.599927   7 C  py               58      1.599927   8 C  py        
+   808      1.599927  77 C  py              822      1.599927  78 C  py        
+    43      1.429950   7 C  px               57     -1.429950   8 C  px        
+   807     -1.429950  77 C  px              821      1.429950  78 C  px        
+   100      1.366802  11 N  py              766      1.366802  74 N  py        
+
+ Vector  473  Occ=0.000000D+00  E= 1.079268D+00  Symmetry=ag
+              MO Center= -2.7D-10, -3.7D-11, -2.1D-12, r^2= 4.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   116      1.000904  14 C  s               130      1.000904  15 C  s         
+   732      1.000904  70 C  s               746      1.000904  71 C  s         
+   367      0.967106  37 N  px              381      0.967106  38 N  px        
+   483     -0.967106  47 N  px              497     -0.967106  48 N  px        
+   232     -0.957030  24 C  s               246     -0.957030  25 C  s         
+
+ Vector  474  Occ=0.000000D+00  E= 1.079362D+00  Symmetry=b1g
+              MO Center= -5.0D-11,  6.3D-10,  2.0D-12, r^2= 7.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      1.520094   7 C  py               58      1.520094   8 C  py        
+   808     -1.520094  77 C  py              822     -1.520094  78 C  py        
+   116      1.443567  14 C  s               130     -1.443567  15 C  s         
+   732     -1.443567  70 C  s               746      1.443567  71 C  s         
+   144     -1.414565  16 C  s               158      1.414565  17 C  s         
+
+ Vector  475  Occ=0.000000D+00  E= 1.086233D+00  Symmetry=b2u
+              MO Center= -2.6D-10, -2.5D-12, -6.5D-12, r^2= 6.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      2.194243  42 C  s               438     -2.194243  43 C  s         
+   395     -1.779721  39 C  px              409      1.779721  40 C  px        
+   455      1.779721  45 C  px              469     -1.779721  46 C  px        
+    42     -1.262597   7 C  s                56      1.262597   8 C  s         
+   806     -1.262597  77 C  s               820      1.262597  78 C  s         
+
+ Vector  476  Occ=0.000000D+00  E= 1.086450D+00  Symmetry=b3u
+              MO Center=  1.5D-11, -6.1D-10,  1.2D-13, r^2= 4.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   425      1.326254  42 C  px              439      1.326254  43 C  px        
+   234     -1.115820  24 C  py              248      1.115820  25 C  py        
+   618      1.115820  60 C  py              632     -1.115820  61 C  py        
+   338      1.017738  35 C  s               352      1.017738  36 C  s         
+   510     -1.017738  49 C  s               524     -1.017738  50 C  s         
+
+ Vector  477  Occ=0.000000D+00  E= 1.097681D+00  Symmetry=b2u
+              MO Center=  1.1D-09, -3.8D-12, -1.4D-12, r^2= 9.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      1.488225   7 C  s                56     -1.488225   8 C  s         
+   806      1.488225  77 C  s               820     -1.488225  78 C  s         
+    72     -1.284803   9 C  py               86     -1.284803  10 C  py        
+   780     -1.284803  75 C  py              794     -1.284803  76 C  py        
+   100      1.218574  11 N  py              766      1.218574  74 N  py        
+
+ Vector  478  Occ=0.000000D+00  E= 1.097808D+00  Symmetry=b1g
+              MO Center=  1.2D-10,  1.0D-10,  2.0D-13, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      1.604365   7 C  s                56     -1.604365   8 C  s         
+   806     -1.604365  77 C  s               820      1.604365  78 C  s         
+    72     -1.379469   9 C  py               86     -1.379469  10 C  py        
+   780      1.379469  75 C  py              794      1.379469  76 C  py        
+   100      1.196929  11 N  py              766     -1.196929  74 N  py        
+
+ Vector  479  Occ=0.000000D+00  E= 1.103169D+00  Symmetry=b3u
+              MO Center=  8.0D-11,  1.6D-10,  1.1D-12, r^2= 6.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   116      1.431246  14 C  s               130      1.431246  15 C  s         
+   732     -1.431246  70 C  s               746     -1.431246  71 C  s         
+   280     -0.970699  29 C  py              294      0.970699  30 C  py        
+   572      0.970699  55 C  py              586     -0.970699  56 C  py        
+   308     -0.934496  31 C  py              322      0.934496  32 C  py        
+
+ Vector  480  Occ=0.000000D+00  E= 1.111533D+00  Symmetry=ag
+              MO Center=  6.1D-11, -3.2D-13,  3.0D-12, r^2= 4.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   116      1.183666  14 C  s               130      1.183666  15 C  s         
+   732      1.183666  70 C  s               746      1.183666  71 C  s         
+   339     -1.011535  35 C  px              353     -1.011535  36 C  px        
+   511      1.011535  49 C  px              525      1.011535  50 C  px        
+   367     -0.921077  37 N  px              381     -0.921077  38 N  px        
+
+ Vector  481  Occ=0.000000D+00  E= 1.116377D+00  Symmetry=ag
+              MO Center=  1.2D-10,  1.2D-11,  5.0D-12, r^2= 6.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      1.220368   3 C  s                24      1.220368   4 C  s         
+   838      1.220368  81 C  s               852      1.220368  82 C  s         
+   117     -1.001482  14 C  px              131     -1.001482  15 C  px        
+   733      1.001482  70 C  px              747      1.001482  71 C  px        
+   338     -0.993930  35 C  s               352     -0.993930  36 C  s         
+
+ Vector  482  Occ=0.000000D+00  E= 1.126275D+00  Symmetry=b3u
+              MO Center= -4.0D-11, -1.1D-10, -6.6D-14, r^2= 7.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      1.561706  29 C  s               292      1.561706  30 C  s         
+   570     -1.561706  55 C  s               584     -1.561706  56 C  s         
+    10      1.340211   3 C  s                24      1.340211   4 C  s         
+   838     -1.340211  81 C  s               852     -1.340211  82 C  s         
+   117     -1.173583  14 C  px              131     -1.173583  15 C  px        
+
+ Vector  483  Occ=0.000000D+00  E= 1.140259D+00  Symmetry=b1g
+              MO Center=  2.9D-11, -1.8D-10, -7.3D-14, r^2= 8.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   340      1.424520  35 C  py              354      1.424520  36 C  py        
+   512     -1.424520  49 C  py              526     -1.424520  50 C  py        
+   306      1.242618  31 C  s               320     -1.242618  32 C  s         
+   542     -1.242618  53 C  s               556      1.242618  54 C  s         
+   425      1.125082  42 C  px              439     -1.125082  43 C  px        
+
+ Vector  484  Occ=0.000000D+00  E= 1.140282D+00  Symmetry=b2u
+              MO Center= -6.5D-11,  8.9D-12,  4.7D-13, r^2= 6.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306      1.589962  31 C  s               320     -1.589962  32 C  s         
+   542      1.589962  53 C  s               556     -1.589962  54 C  s         
+   424      1.468946  42 C  s               438     -1.468946  43 C  s         
+   280     -1.227425  29 C  py              294     -1.227425  30 C  py        
+   572     -1.227425  55 C  py              586     -1.227425  56 C  py        
+
+ Vector  485  Occ=0.000000D+00  E= 1.148451D+00  Symmetry=ag
+              MO Center=  7.9D-11, -1.6D-11,  6.8D-12, r^2= 4.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204      1.338107  22 C  s               218      1.338107  23 C  s         
+   644      1.338107  62 C  s               658      1.338107  63 C  s         
+   264      0.999746  28 N  s               598      0.999746  57 N  s         
+   233      0.956841  24 C  px              247      0.956841  25 C  px        
+   340      0.955757  35 C  py              354     -0.955757  36 C  py        
+
+ Vector  486  Occ=0.000000D+00  E= 1.159704D+00  Symmetry=b2u
+              MO Center=  7.4D-11, -1.2D-11, -4.9D-12, r^2= 5.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   395      1.218555  39 C  px              409     -1.218555  40 C  px        
+   455     -1.218555  45 C  px              469      1.218555  46 C  px        
+   396      1.169393  39 C  py              410      1.169393  40 C  py        
+   456      1.169393  45 C  py              470      1.169393  46 C  py        
+   306      0.907182  31 C  s               320     -0.907182  32 C  s         
+
+ Vector  487  Occ=0.000000D+00  E= 1.189327D+00  Symmetry=b3u
+              MO Center= -5.2D-11, -5.6D-10, -2.1D-13, r^2= 5.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   425      1.721957  42 C  px              439      1.721957  43 C  px        
+   394      1.483447  39 C  s               408      1.483447  40 C  s         
+   454     -1.483447  45 C  s               468     -1.483447  46 C  s         
+   396     -1.079615  39 C  py              410      1.079615  40 C  py        
+   456      1.079615  45 C  py              470     -1.079615  46 C  py        
+
+ Vector  488  Occ=0.000000D+00  E= 1.190582D+00  Symmetry=ag
+              MO Center=  1.1D-07,  3.5D-09, -2.6D-11, r^2= 6.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   233      1.633335  24 C  px              247      1.633335  25 C  px        
+   617     -1.633335  60 C  px              631     -1.633335  61 C  px        
+   424      1.540983  42 C  s               438      1.540983  43 C  s         
+   306     -1.385007  31 C  s               320     -1.385007  32 C  s         
+   542     -1.385007  53 C  s               556     -1.385007  54 C  s         
+
+ Vector  489  Occ=0.000000D+00  E= 1.191606D+00  Symmetry=b3u
+              MO Center= -1.1D-07,  1.7D-11, -2.2D-13, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   233      1.240353  24 C  px              247      1.240353  25 C  px        
+   617      1.240353  60 C  px              631      1.240353  61 C  px        
+   306     -0.955721  31 C  s               320     -0.955721  32 C  s         
+   542      0.955721  53 C  s               556      0.955721  54 C  s         
+   338      0.758255  35 C  s               352      0.758255  36 C  s         
+
+ Vector  490  Occ=0.000000D+00  E= 1.191692D+00  Symmetry=b1g
+              MO Center=  2.1D-12,  1.7D-12, -6.2D-13, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396     -1.354204  39 C  py              410     -1.354204  40 C  py        
+   456      1.354204  45 C  py              470      1.354204  46 C  py        
+   425      1.327789  42 C  px              439     -1.327789  43 C  px        
+   306      1.312349  31 C  s               320     -1.312349  32 C  s         
+   542     -1.312349  53 C  s               556      1.312349  54 C  s         
+
+ Vector  491  Occ=0.000000D+00  E= 1.207326D+00  Symmetry=b2u
+              MO Center=  1.0D-10, -4.3D-09,  2.4D-12, r^2= 6.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      1.486080   7 C  py               58      1.486080   8 C  py        
+   808      1.486080  77 C  py              822      1.486080  78 C  py        
+   340      1.327557  35 C  py              354      1.327557  36 C  py        
+   512      1.327557  49 C  py              526      1.327557  50 C  py        
+   100      1.033702  11 N  py              308      1.034625  31 C  py        
+
+ Vector  492  Occ=0.000000D+00  E= 1.207648D+00  Symmetry=ag
+              MO Center=  2.2D-12,  6.9D-11,  4.0D-12, r^2= 4.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      1.632001  42 C  s               438      1.632001  43 C  s         
+   232      1.415176  24 C  s               246      1.415176  25 C  s         
+   616      1.415176  60 C  s               630      1.415176  61 C  s         
+   116      1.333445  14 C  s               130      1.333445  15 C  s         
+   732      1.333445  70 C  s               746      1.333445  71 C  s         
+
+ Vector  493  Occ=0.000000D+00  E= 1.213296D+00  Symmetry=b1g
+              MO Center=  4.0D-12, -1.2D-11, -7.4D-13, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   280      1.638609  29 C  py              294      1.638609  30 C  py        
+   572     -1.638609  55 C  py              586     -1.638609  56 C  py        
+   308      1.475771  31 C  py              322      1.475771  32 C  py        
+   544     -1.475771  53 C  py              558     -1.475771  54 C  py        
+    44      1.371926   7 C  py               58      1.371926   8 C  py        
+
+ Vector  494  Occ=0.000000D+00  E= 1.215510D+00  Symmetry=b2u
+              MO Center=  9.7D-12,  2.8D-11,  2.3D-12, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   280      1.178297  29 C  py              294      1.178297  30 C  py        
+   572      1.178297  55 C  py              586      1.178297  56 C  py        
+    72      1.104621   9 C  py               86      1.104621  10 C  py        
+   780      1.104621  75 C  py              794      1.104621  76 C  py        
+   395      1.086302  39 C  px              409     -1.086302  40 C  px        
+
+ Vector  495  Occ=0.000000D+00  E= 1.217464D+00  Symmetry=ag
+              MO Center= -4.4D-11,  1.8D-11, -3.1D-12, r^2= 9.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      1.474932   7 C  s                56      1.474932   8 C  s         
+   806      1.474932  77 C  s               820      1.474932  78 C  s         
+   117      1.395935  14 C  px              131      1.395935  15 C  px        
+   733     -1.395935  70 C  px              747     -1.395935  71 C  px        
+    72     -1.052766   9 C  py               86      1.052766  10 C  py        
+
+ Vector  496  Occ=0.000000D+00  E= 1.221074D+00  Symmetry=b3u
+              MO Center=  3.0D-09,  4.3D-11,  5.3D-14, r^2= 7.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   116      1.991593  14 C  s               130      1.991593  15 C  s         
+   732     -1.991593  70 C  s               746     -1.991593  71 C  s         
+   306     -1.723519  31 C  s               320     -1.723519  32 C  s         
+   542      1.723519  53 C  s               556      1.723519  54 C  s         
+   280      1.506314  29 C  py              294     -1.506314  30 C  py        
+
+ Vector  497  Occ=0.000000D+00  E= 1.226725D+00  Symmetry=b3u
+              MO Center=  1.1D-09,  3.2D-11, -1.2D-13, r^2= 7.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      2.049003   7 C  s                56      2.049003   8 C  s         
+   806     -2.049003  77 C  s               820     -2.049003  78 C  s         
+   117      1.618738  14 C  px              131      1.618738  15 C  px        
+   733      1.618738  70 C  px              747      1.618738  71 C  px        
+    71      1.367221   9 C  px               85      1.367221  10 C  px        
+
+ Vector  498  Occ=0.000000D+00  E= 1.233469D+00  Symmetry=ag
+              MO Center= -1.7D-10, -2.9D-13, -7.9D-13, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      1.937675   7 C  s                56      1.937675   8 C  s         
+   806      1.937675  77 C  s               820      1.937675  78 C  s         
+   116     -1.894058  14 C  s               130     -1.894058  15 C  s         
+   732     -1.894058  70 C  s               746     -1.894058  71 C  s         
+    71      1.640782   9 C  px               85      1.640782  10 C  px        
+
+ Vector  499  Occ=0.000000D+00  E= 1.240460D+00  Symmetry=b1g
+              MO Center= -1.4D-11,  1.9D-11,  1.0D-12, r^2= 3.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   339      2.023944  35 C  px              353     -2.023944  36 C  px        
+   511      2.023944  49 C  px              525     -2.023944  50 C  px        
+   307      1.711001  31 C  px              321     -1.711001  32 C  px        
+   543      1.711001  53 C  px              557     -1.711001  54 C  px        
+   232     -1.096931  24 C  s               246      1.096931  25 C  s         
+
+ Vector  500  Occ=0.000000D+00  E= 1.250373D+00  Symmetry=b3u
+              MO Center= -3.6D-09,  8.8D-11,  3.3D-13, r^2= 4.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   233      2.028607  24 C  px              247      2.028607  25 C  px        
+   617      2.028607  60 C  px              631      2.028607  61 C  px        
+   117      1.662287  14 C  px              131      1.662287  15 C  px        
+   733      1.662287  70 C  px              747      1.662287  71 C  px        
+   279      1.547987  29 C  px              293      1.547987  30 C  px        
+
+ Vector  501  Occ=0.000000D+00  E= 1.268160D+00  Symmetry=b2u
+              MO Center=  1.8D-08, -1.8D-09, -2.0D-12, r^2= 5.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   307      1.671152  31 C  px              321     -1.671152  32 C  px        
+   543     -1.671152  53 C  px              557      1.671152  54 C  px        
+   338      1.419416  35 C  s               352     -1.419416  36 C  s         
+   510      1.419416  49 C  s               524     -1.419416  50 C  s         
+   340      1.380020  35 C  py              354      1.380020  36 C  py        
+
+ Vector  502  Occ=0.000000D+00  E= 1.278224D+00  Symmetry=b3u
+              MO Center=  2.8D-10, -5.8D-12, -3.0D-14, r^2= 7.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    71      1.519461   9 C  px               85      1.519461  10 C  px        
+   779      1.519461  75 C  px              793      1.519461  76 C  px        
+    43     -1.253453   7 C  px               57     -1.253453   8 C  px        
+   807     -1.253453  77 C  px              821     -1.253453  78 C  px        
+   306     -1.205709  31 C  s               320     -1.205709  32 C  s         
+
+ Vector  503  Occ=0.000000D+00  E= 1.282221D+00  Symmetry=ag
+              MO Center=  1.3D-11,  9.1D-10, -3.0D-12, r^2= 8.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306     -1.837007  31 C  s               320     -1.837007  32 C  s         
+   542     -1.837007  53 C  s               556     -1.837007  54 C  s         
+    71      1.683515   9 C  px               85      1.683515  10 C  px        
+   779     -1.683515  75 C  px              793     -1.683515  76 C  px        
+   280      1.627828  29 C  py              294     -1.627828  30 C  py        
+
+ Vector  504  Occ=0.000000D+00  E= 1.288247D+00  Symmetry=b1g
+              MO Center= -3.6D-08,  3.2D-11, -2.6D-13, r^2= 4.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   425      2.622134  42 C  px              439     -2.622134  43 C  px        
+   396     -2.425526  39 C  py              410     -2.425526  40 C  py        
+   456      2.425526  45 C  py              470      2.425526  46 C  py        
+   308     -2.281066  31 C  py              322     -2.281066  32 C  py        
+   544      2.281066  53 C  py              558      2.281066  54 C  py        
+
+ Vector  505  Occ=0.000000D+00  E= 1.292723D+00  Symmetry=b2g
+              MO Center=  1.2D-07, -7.8D-09, -1.1D-09, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   399      0.253925  39 C  d -1            413     -0.253925  40 C  d -1      
+   459     -0.253925  45 C  d -1            473      0.253925  46 C  d -1      
+   431     -0.186733  42 C  d  1            445     -0.186733  43 C  d  1      
+   373      0.134190  37 N  d  1            387      0.134190  38 N  d  1      
+   489      0.134190  47 N  d  1            503      0.134190  48 N  d  1      
+
+ Vector  506  Occ=0.000000D+00  E= 1.294893D+00  Symmetry=b3u
+              MO Center=  4.4D-10, -3.1D-11,  8.1D-10, r^2= 7.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      1.173347   7 C  s                56      1.173347   8 C  s         
+   806     -1.173347  77 C  s               820     -1.173347  78 C  s         
+   307     -1.038471  31 C  px              321     -1.038471  32 C  px        
+   543     -1.038471  53 C  px              557     -1.038471  54 C  px        
+   279      1.017417  29 C  px              293      1.017417  30 C  px        
+
+ Vector  507  Occ=0.000000D+00  E= 1.295822D+00  Symmetry=ag
+              MO Center=  3.1D-11,  4.8D-10, -2.0D-12, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306     -1.529181  31 C  s               320     -1.529181  32 C  s         
+   542     -1.529181  53 C  s               556     -1.529181  54 C  s         
+   279      1.502057  29 C  px              293      1.502057  30 C  px        
+   571     -1.502057  55 C  px              585     -1.502057  56 C  px        
+    42      1.320822   7 C  s                56      1.320822   8 C  s         
+
+ Vector  508  Occ=0.000000D+00  E= 1.301217D+00  Symmetry=b2u
+              MO Center= -6.4D-12,  2.2D-10, -1.6D-13, r^2= 6.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   308      2.826500  31 C  py              322      2.826500  32 C  py        
+   544      2.826500  53 C  py              558      2.826500  54 C  py        
+    44      1.743349   7 C  py               58      1.743349   8 C  py        
+   340     -1.737281  35 C  py              354     -1.737281  36 C  py        
+   512     -1.737281  49 C  py              526     -1.737281  50 C  py        
+
+ Vector  509  Occ=0.000000D+00  E= 1.302361D+00  Symmetry=b1g
+              MO Center=  4.0D-09,  1.3D-11, -1.9D-13, r^2= 6.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   266      1.468654  28 N  py              600     -1.468654  57 N  py        
+   234      1.191645  24 C  py              248      1.191645  25 C  py        
+   618     -1.191645  60 C  py              632     -1.191645  61 C  py        
+   306      1.067328  31 C  s               320     -1.067328  32 C  s         
+   542     -1.067328  53 C  s               556      1.067328  54 C  s         
+
+ Vector  510  Occ=0.000000D+00  E= 1.303921D+00  Symmetry=b2u
+              MO Center= -5.7D-11,  2.1D-11,  1.9D-12, r^2= 6.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   308      2.298924  31 C  py              322      2.298924  32 C  py        
+   544      2.298924  53 C  py              558      2.298924  54 C  py        
+   278      1.458494  29 C  s               292     -1.458494  30 C  s         
+   570      1.458494  55 C  s               584     -1.458494  56 C  s         
+   306     -1.440326  31 C  s               320      1.440326  32 C  s         
+
+ Vector  511  Occ=0.000000D+00  E= 1.306293D+00  Symmetry=b1g
+              MO Center=  1.9D-08,  3.5D-11,  1.9D-14, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   308      2.843504  31 C  py              322      2.843504  32 C  py        
+   544     -2.843504  53 C  py              558     -2.843504  54 C  py        
+    44      1.598275   7 C  py               58      1.598275   8 C  py        
+   808     -1.598275  77 C  py              822     -1.598275  78 C  py        
+   117     -1.410676  14 C  px              131      1.410676  15 C  px        
+
+ Vector  512  Occ=0.000000D+00  E= 1.312339D+00  Symmetry=b1u
+              MO Center= -1.0D-07, -1.8D-10, -3.6D-12, r^2= 2.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   373     -0.183648  37 N  d  1            387     -0.183648  38 N  d  1      
+   489      0.183648  47 N  d  1            503      0.183648  48 N  d  1      
+   343      0.176516  35 C  d -1            357     -0.176516  36 C  d -1      
+   515      0.176516  49 C  d -1            529     -0.176516  50 C  d -1      
+   399     -0.155893  39 C  d -1            413      0.155893  40 C  d -1      
+
+ Vector  513  Occ=0.000000D+00  E= 1.315368D+00  Symmetry=ag
+              MO Center= -3.3D-11, -1.9D-10,  4.6D-12, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   279      1.568659  29 C  px              293      1.568659  30 C  px        
+   571     -1.568659  55 C  px              585     -1.568659  56 C  px        
+   306     -1.194994  31 C  s               320     -1.194994  32 C  s         
+   542     -1.194994  53 C  s               556     -1.194994  54 C  s         
+   233      1.062597  24 C  px              247      1.062597  25 C  px        
+
+ Vector  514  Occ=0.000000D+00  E= 1.321102D+00  Symmetry=b3u
+              MO Center=  5.4D-11, -5.5D-11, -7.6D-11, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   307      1.280704  31 C  px              321      1.280704  32 C  px        
+   543      1.280704  53 C  px              557      1.280704  54 C  px        
+   279     -1.223616  29 C  px              293     -1.223616  30 C  px        
+   571     -1.223616  55 C  px              585     -1.223616  56 C  px        
+   232     -1.203818  24 C  s               246     -1.203818  25 C  s         
+
+ Vector  515  Occ=0.000000D+00  E= 1.322916D+00  Symmetry=b2u
+              MO Center= -9.9D-12,  3.1D-10, -3.3D-13, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      1.752774   7 C  py               58      1.752774   8 C  py        
+   808      1.752774  77 C  py              822      1.752774  78 C  py        
+   117     -1.155380  14 C  px              131      1.155380  15 C  px        
+   733      1.155380  70 C  px              747     -1.155380  71 C  px        
+    72      1.125289   9 C  py               86      1.125289  10 C  py        
+
+ Vector  516  Occ=0.000000D+00  E= 1.324002D+00  Symmetry=b1g
+              MO Center= -8.8D-10, -1.3D-11, -2.1D-13, r^2= 9.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      1.507028   7 C  py               58      1.507028   8 C  py        
+   808     -1.507028  77 C  py              822     -1.507028  78 C  py        
+   116      1.024745  14 C  s               130     -1.024745  15 C  s         
+   732     -1.024745  70 C  s               746      1.024745  71 C  s         
+    72      0.993680   9 C  py               86      0.993680  10 C  py        
+
+ Vector  517  Occ=0.000000D+00  E= 1.331924D+00  Symmetry=ag
+              MO Center= -1.2D-11,  5.2D-10, -8.4D-12, r^2= 5.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   307      1.499803  31 C  px              321      1.499803  32 C  px        
+   543     -1.499803  53 C  px              557     -1.499803  54 C  px        
+   339      1.428873  35 C  px              353      1.428873  36 C  px        
+   511     -1.428873  49 C  px              525     -1.428873  50 C  px        
+   232     -1.112106  24 C  s               246     -1.112106  25 C  s         
+
+ Vector  518  Occ=0.000000D+00  E= 1.332019D+00  Symmetry=b1u
+              MO Center= -3.0D-09,  2.2D-12,  6.3D-13, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   123      0.145137  14 C  d  1            137      0.145137  15 C  d  1      
+   739     -0.145137  70 C  d  1            753     -0.145137  71 C  d  1      
+    47      0.136935   7 C  d -1             61     -0.136935   8 C  d -1      
+   811      0.136935  77 C  d -1            825     -0.136935  78 C  d -1      
+   343     -0.123778  35 C  d -1            357      0.123778  36 C  d -1      
+
+ Vector  519  Occ=0.000000D+00  E= 1.332871D+00  Symmetry=b2g
+              MO Center= -1.8D-09, -1.6D-09, -6.7D-12, r^2= 7.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   123      0.159724  14 C  d  1            137      0.159724  15 C  d  1      
+   739      0.159724  70 C  d  1            753      0.159724  71 C  d  1      
+    47      0.151546   7 C  d -1             61     -0.151546   8 C  d -1      
+   811     -0.151546  77 C  d -1            825      0.151546  78 C  d -1      
+    75     -0.122430   9 C  d -1             89      0.122430  10 C  d -1      
+
+ Vector  520  Occ=0.000000D+00  E= 1.342599D+00  Symmetry=b1g
+              MO Center= -5.6D-09,  1.6D-11, -1.6D-14, r^2= 2.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   425      4.175300  42 C  px              439     -4.175300  43 C  px        
+   395      3.760477  39 C  px              409     -3.760477  40 C  px        
+   455      3.760477  45 C  px              469     -3.760477  46 C  px        
+   396     -3.712966  39 C  py              410     -3.712966  40 C  py        
+   456      3.712966  45 C  py              470      3.712966  46 C  py        
+
+ Vector  521  Occ=0.000000D+00  E= 1.345416D+00  Symmetry=b3g
+              MO Center= -3.2D-13,  1.9D-10,  2.7D-12, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   239      0.166563  24 C  d  1            253     -0.166563  25 C  d  1      
+   623     -0.166563  60 C  d  1            637      0.166563  61 C  d  1      
+   123     -0.143353  14 C  d  1            137      0.143353  15 C  d  1      
+   739      0.143353  70 C  d  1            753     -0.143353  71 C  d  1      
+   285     -0.140746  29 C  d  1            299      0.140746  30 C  d  1      
+
+ Vector  522  Occ=0.000000D+00  E= 1.345417D+00  Symmetry=au
+              MO Center= -5.0D-13,  8.8D-09, -5.0D-13, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   239      0.166667  24 C  d  1            253     -0.166667  25 C  d  1      
+   623      0.166667  60 C  d  1            637     -0.166667  61 C  d  1      
+   123     -0.143366  14 C  d  1            137      0.143366  15 C  d  1      
+   739     -0.143366  70 C  d  1            753      0.143366  71 C  d  1      
+   285     -0.140557  29 C  d  1            299      0.140557  30 C  d  1      
+
+ Vector  523  Occ=0.000000D+00  E= 1.352489D+00  Symmetry=b1u
+              MO Center= -4.3D-09, -4.3D-10, -1.3D-12, r^2= 5.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   283      0.136781  29 C  d -1            297     -0.136781  30 C  d -1      
+   575      0.136781  55 C  d -1            589     -0.136781  56 C  d -1      
+   311     -0.123992  31 C  d -1            325      0.123992  32 C  d -1      
+   547     -0.123992  53 C  d -1            561      0.123992  54 C  d -1      
+    47      0.122298   7 C  d -1             61     -0.122298   8 C  d -1      
+
+ Vector  524  Occ=0.000000D+00  E= 1.352666D+00  Symmetry=b2u
+              MO Center= -8.4D-12,  3.6D-11,  3.1D-14, r^2= 3.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   395      3.268441  39 C  px              409     -3.268441  40 C  px        
+   455     -3.268441  45 C  px              469      3.268441  46 C  px        
+   424     -3.090154  42 C  s               438      3.090154  43 C  s         
+   340     -2.431891  35 C  py              354     -2.431891  36 C  py        
+   512     -2.431891  49 C  py              526     -2.431891  50 C  py        
+
+ Vector  525  Occ=0.000000D+00  E= 1.356107D+00  Symmetry=b2g
+              MO Center= -7.3D-09, -4.2D-10, -5.1D-12, r^2= 4.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   283      0.135644  29 C  d -1            297     -0.135644  30 C  d -1      
+   575     -0.135644  55 C  d -1            589      0.135644  56 C  d -1      
+   343      0.125782  35 C  d -1            357     -0.125782  36 C  d -1      
+   515     -0.125782  49 C  d -1            529      0.125782  50 C  d -1      
+   239      0.124581  24 C  d  1            253      0.124581  25 C  d  1      
+
+ Vector  526  Occ=0.000000D+00  E= 1.359602D+00  Symmetry=b2u
+              MO Center= -4.4D-11, -4.5D-11,  2.8D-13, r^2= 2.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396      3.306882  39 C  py              410      3.306882  40 C  py        
+   456      3.306882  45 C  py              470      3.306882  46 C  py        
+   424      2.690395  42 C  s               438     -2.690395  43 C  s         
+   338      2.097670  35 C  s               352     -2.097670  36 C  s         
+   510      2.097670  49 C  s               524     -2.097670  50 C  s         
+
+ Vector  527  Occ=0.000000D+00  E= 1.362088D+00  Symmetry=b2g
+              MO Center= -7.1D-10, -2.3D-09, -1.9D-10, r^2= 8.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   401      0.259889  39 C  d  1            415      0.259889  40 C  d  1      
+   461      0.259889  45 C  d  1            475      0.259889  46 C  d  1      
+   431     -0.254982  42 C  d  1            445     -0.254982  43 C  d  1      
+   343      0.172294  35 C  d -1            357     -0.172294  36 C  d -1      
+   515     -0.172294  49 C  d -1            529      0.172294  50 C  d -1      
+
+ Vector  528  Occ=0.000000D+00  E= 1.386033D+00  Symmetry=b3u
+              MO Center= -3.1D-11, -4.3D-11,  1.6D-10, r^2= 4.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    99      1.252082  11 N  px              765      1.252082  74 N  px        
+   178      1.120268  20 N  py              192     -1.120268  21 N  py        
+   674     -1.120268  64 N  py              688      1.120268  65 N  py        
+   168     -1.039181  18 H  s               170     -1.039181  19 H  s         
+   696      1.039181  66 H  s               698      1.039181  67 H  s         
+
+ Vector  529  Occ=0.000000D+00  E= 1.388459D+00  Symmetry=au
+              MO Center= -4.1D-07,  4.4D-09, -4.9D-12, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   183     -0.170084  20 N  d  1            197      0.170084  21 N  d  1      
+   679     -0.170084  64 N  d  1            693      0.170084  65 N  d  1      
+   123      0.161319  14 C  d  1            137     -0.161319  15 C  d  1      
+   739      0.161319  70 C  d  1            753     -0.161319  71 C  d  1      
+   239      0.132360  24 C  d  1            253     -0.132360  25 C  d  1      
+
+ Vector  530  Occ=0.000000D+00  E= 1.388466D+00  Symmetry=b3g
+              MO Center=  4.1D-07,  3.5D-10, -5.6D-12, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   183     -0.170072  20 N  d  1            197      0.170072  21 N  d  1      
+   679      0.170072  64 N  d  1            693     -0.170072  65 N  d  1      
+   123      0.161312  14 C  d  1            137     -0.161312  15 C  d  1      
+   739     -0.161312  70 C  d  1            753      0.161312  71 C  d  1      
+   239      0.132385  24 C  d  1            253     -0.132385  25 C  d  1      
+
+ Vector  531  Occ=0.000000D+00  E= 1.391205D+00  Symmetry=ag
+              MO Center= -6.9D-10,  7.7D-10, -1.0D-11, r^2= 5.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    99      1.268045  11 N  px              765     -1.268045  74 N  px        
+   178      1.144796  20 N  py              192     -1.144796  21 N  py        
+   674      1.144796  64 N  py              688     -1.144796  65 N  py        
+   265     -1.088871  28 N  px              599      1.088871  57 N  px        
+   168     -1.053900  18 H  s               170     -1.053900  19 H  s         
+
+ Vector  532  Occ=0.000000D+00  E= 1.405431D+00  Symmetry=b1g
+              MO Center= -1.9D-11, -5.3D-11,  7.8D-13, r^2= 8.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      3.247478   7 C  py               58      3.247478   8 C  py        
+   808     -3.247478  77 C  py              822     -3.247478  78 C  py        
+   117     -2.803168  14 C  px              131      2.803168  15 C  px        
+   733     -2.803168  70 C  px              747      2.803168  71 C  px        
+   233     -2.301117  24 C  px              247      2.301117  25 C  px        
+
+ Vector  533  Occ=0.000000D+00  E= 1.408012D+00  Symmetry=b2u
+              MO Center=  4.7D-11, -7.6D-10,  2.5D-12, r^2= 7.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      3.493042   7 C  py               58      3.493042   8 C  py        
+   808      3.493042  77 C  py              822      3.493042  78 C  py        
+   117     -3.067283  14 C  px              131      3.067283  15 C  px        
+   733      3.067283  70 C  px              747     -3.067283  71 C  px        
+   233     -2.744089  24 C  px              247      2.744089  25 C  px        
+
+ Vector  534  Occ=0.000000D+00  E= 1.408061D+00  Symmetry=b3u
+              MO Center=  1.1D-09,  3.8D-12, -2.3D-11, r^2= 4.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338      1.994978  35 C  s               352      1.994978  36 C  s         
+   510     -1.994978  49 C  s               524     -1.994978  50 C  s         
+   367      1.812376  37 N  px              381      1.812376  38 N  px        
+   483      1.812376  47 N  px              497      1.812376  48 N  px        
+   340     -1.413329  35 C  py              354      1.413329  36 C  py        
+
+ Vector  535  Occ=0.000000D+00  E= 1.414257D+00  Symmetry=b1g
+              MO Center=  1.4D-09,  1.9D-11,  1.3D-12, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   308      3.453430  31 C  py              322      3.453430  32 C  py        
+   544     -3.453430  53 C  py              558     -3.453430  54 C  py        
+   340     -2.650046  35 C  py              354     -2.650046  36 C  py        
+   512      2.650046  49 C  py              526      2.650046  50 C  py        
+   266      2.389358  28 N  py              600     -2.389358  57 N  py        
+
+ Vector  536  Occ=0.000000D+00  E= 1.420428D+00  Symmetry=b1u
+              MO Center= -1.4D-08, -2.0D-10, -2.7D-12, r^2= 6.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   267      0.167460  28 N  pz              601      0.167460  57 N  pz        
+   309     -0.152387  31 C  pz              323     -0.152387  32 C  pz        
+   545     -0.152387  53 C  pz              559     -0.152387  54 C  pz        
+   345      0.148455  35 C  d  1            359      0.148455  36 C  d  1      
+   517     -0.148455  49 C  d  1            531     -0.148455  50 C  d  1      
+
+ Vector  537  Occ=0.000000D+00  E= 1.420454D+00  Symmetry=b2u
+              MO Center=  1.6D-11, -2.0D-12, -3.5D-13, r^2= 6.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   340     -3.193287  35 C  py              354     -3.193287  36 C  py        
+   512     -3.193287  49 C  py              526     -3.193287  50 C  py        
+   308      3.098851  31 C  py              322      3.098851  32 C  py        
+   544      3.098851  53 C  py              558      3.098851  54 C  py        
+   266      2.173890  28 N  py              600      2.173890  57 N  py        
+
+ Vector  538  Occ=0.000000D+00  E= 1.421801D+00  Symmetry=b2g
+              MO Center=  1.8D-08, -1.2D-10, -6.7D-13, r^2= 6.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   267      0.154178  28 N  pz              601     -0.154178  57 N  pz        
+   345      0.149337  35 C  d  1            359      0.149337  36 C  d  1      
+   517      0.149337  49 C  d  1            531      0.149337  50 C  d  1      
+   313     -0.143442  31 C  d  1            327     -0.143442  32 C  d  1      
+   549     -0.143442  53 C  d  1            563     -0.143442  54 C  d  1      
+
+ Vector  539  Occ=0.000000D+00  E= 1.429907D+00  Symmetry=b3g
+              MO Center=  8.9D-09,  3.8D-10,  1.4D-13, r^2= 1.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   341      0.245698  35 C  pz              355     -0.245698  36 C  pz        
+   513      0.245698  49 C  pz              527     -0.245698  50 C  pz        
+   313      0.244411  31 C  d  1            327     -0.244411  32 C  d  1      
+   549     -0.244411  53 C  d  1            563      0.244411  54 C  d  1      
+   345     -0.229000  35 C  d  1            359      0.229000  36 C  d  1      
+
+ Vector  540  Occ=0.000000D+00  E= 1.433961D+00  Symmetry=ag
+              MO Center=  7.0D-12, -3.6D-11,  3.5D-12, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   117     -2.150623  14 C  px              131     -2.150623  15 C  px        
+   733      2.150623  70 C  px              747      2.150623  71 C  px        
+   233     -2.114544  24 C  px              247     -2.114544  25 C  px        
+   617      2.114544  60 C  px              631      2.114544  61 C  px        
+   280     -2.029070  29 C  py              294      2.029070  30 C  py        
+
+ Vector  541  Occ=0.000000D+00  E= 1.435150D+00  Symmetry=au
+              MO Center= -8.9D-09,  4.6D-10, -7.9D-14, r^2= 1.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   341      0.300568  35 C  pz              355     -0.300568  36 C  pz        
+   513     -0.300568  49 C  pz              527      0.300568  50 C  pz        
+   313      0.246294  31 C  d  1            327     -0.246294  32 C  d  1      
+   549      0.246294  53 C  d  1            563     -0.246294  54 C  d  1      
+   345     -0.235681  35 C  d  1            359      0.235681  36 C  d  1      
+
+ Vector  542  Occ=0.000000D+00  E= 1.435331D+00  Symmetry=b3u
+              MO Center=  1.2D-09, -4.9D-12,  1.6D-10, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   233      2.357494  24 C  px              247      2.357494  25 C  px        
+   617      2.357494  60 C  px              631      2.357494  61 C  px        
+   306     -2.014334  31 C  s               320     -2.014334  32 C  s         
+   542      2.014334  53 C  s               556      2.014334  54 C  s         
+   280      1.710487  29 C  py              294     -1.710487  30 C  py        
+
+ Vector  543  Occ=0.000000D+00  E= 1.442772D+00  Symmetry=ag
+              MO Center=  9.5D-11, -1.6D-11,  4.4D-12, r^2= 5.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338     -2.197847  35 C  s               352     -2.197847  36 C  s         
+   510     -2.197847  49 C  s               524     -2.197847  50 C  s         
+   278      2.079196  29 C  s               292      2.079196  30 C  s         
+   570      2.079196  55 C  s               584      2.079196  56 C  s         
+   307      1.777615  31 C  px              321      1.777615  32 C  px        
+
+ Vector  544  Occ=0.000000D+00  E= 1.461394D+00  Symmetry=b3g
+              MO Center=  3.7D-11,  9.3D-12, -8.8D-13, r^2= 8.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   121      0.219749  14 C  d -1            135      0.219749  15 C  d -1      
+   737      0.219749  70 C  d -1            751      0.219749  71 C  d -1      
+   151     -0.176424  16 C  d  1            165      0.176424  17 C  d  1      
+   711      0.176424  68 C  d  1            725     -0.176424  69 C  d  1      
+   211      0.163109  22 C  d  1            225     -0.163109  23 C  d  1      
+
+ Vector  545  Occ=0.000000D+00  E= 1.461412D+00  Symmetry=au
+              MO Center=  4.7D-11, -1.8D-10, -7.5D-14, r^2= 8.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   121      0.219627  14 C  d -1            135      0.219627  15 C  d -1      
+   737     -0.219627  70 C  d -1            751     -0.219627  71 C  d -1      
+   151     -0.176138  16 C  d  1            165      0.176138  17 C  d  1      
+   711     -0.176138  68 C  d  1            725      0.176138  69 C  d  1      
+   211      0.162790  22 C  d  1            225     -0.162790  23 C  d  1      
+
+ Vector  546  Occ=0.000000D+00  E= 1.463016D+00  Symmetry=au
+              MO Center= -7.5D-09, -1.7D-08, -9.4D-11, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   431      0.306044  42 C  d  1            445     -0.306044  43 C  d  1      
+   401     -0.272413  39 C  d  1            415      0.272413  40 C  d  1      
+   461     -0.272413  45 C  d  1            475      0.272413  46 C  d  1      
+   371     -0.184980  37 N  d -1            385     -0.184980  38 N  d -1      
+   487      0.184980  47 N  d -1            501      0.184980  48 N  d -1      
+
+ Vector  547  Occ=0.000000D+00  E= 1.464619D+00  Symmetry=b1u
+              MO Center=  1.9D-08, -2.0D-09, -9.6D-14, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   237      0.230173  24 C  d -1            251     -0.230173  25 C  d -1      
+   621      0.230173  60 C  d -1            635     -0.230173  61 C  d -1      
+   183     -0.204580  20 N  d  1            197     -0.204580  21 N  d  1      
+   679      0.204580  64 N  d  1            693      0.204580  65 N  d  1      
+   121     -0.160745  14 C  d -1            135      0.160745  15 C  d -1      
+
+ Vector  548  Occ=0.000000D+00  E= 1.465203D+00  Symmetry=b2g
+              MO Center= -1.9D-08,  1.3D-08,  1.2D-11, r^2= 6.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   237      0.229105  24 C  d -1            251     -0.229105  25 C  d -1      
+   621     -0.229105  60 C  d -1            635      0.229105  61 C  d -1      
+   183     -0.203519  20 N  d  1            197     -0.203519  21 N  d  1      
+   679     -0.203519  64 N  d  1            693     -0.203519  65 N  d  1      
+   121     -0.177189  14 C  d -1            135      0.177189  15 C  d -1      
+
+ Vector  549  Occ=0.000000D+00  E= 1.465285D+00  Symmetry=b1g
+              MO Center=  4.8D-11, -2.1D-11,  2.1D-12, r^2= 7.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    43      1.767675   7 C  px               57     -1.767675   8 C  px        
+   807      1.767675  77 C  px              821     -1.767675  78 C  px        
+    71     -1.498746   9 C  px               85      1.498746  10 C  px        
+   779     -1.498746  75 C  px              793      1.498746  76 C  px        
+   234     -1.491166  24 C  py              248     -1.491166  25 C  py        
+
+ Vector  550  Occ=0.000000D+00  E= 1.465900D+00  Symmetry=b2u
+              MO Center= -2.2D-11, -6.5D-11, -6.5D-14, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    43      1.708154   7 C  px               57     -1.708154   8 C  px        
+   807     -1.708154  77 C  px              821      1.708154  78 C  px        
+   234     -1.512164  24 C  py              248     -1.512164  25 C  py        
+   618     -1.512164  60 C  py              632     -1.512164  61 C  py        
+    71     -1.469949   9 C  px               85      1.469949  10 C  px        
+
+ Vector  551  Occ=0.000000D+00  E= 1.468325D+00  Symmetry=b3g
+              MO Center= -3.8D-07,  1.7D-09,  3.5D-12, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   237      0.249193  24 C  d -1            251      0.249193  25 C  d -1      
+   621      0.249193  60 C  d -1            635      0.249193  61 C  d -1      
+   209     -0.167022  22 C  d -1            223     -0.167022  23 C  d -1      
+   649     -0.167022  62 C  d -1            663     -0.167022  63 C  d -1      
+   119      0.165573  14 C  pz              133     -0.165573  15 C  pz        
+
+ Vector  552  Occ=0.000000D+00  E= 1.468424D+00  Symmetry=b3u
+              MO Center= -2.3D-09, -1.6D-11,  4.8D-11, r^2= 4.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   339      2.734696  35 C  px              353      2.734696  36 C  px        
+   511      2.734696  49 C  px              525      2.734696  50 C  px        
+   308      2.461467  31 C  py              322     -2.461467  32 C  py        
+   544     -2.461467  53 C  py              558      2.461467  54 C  py        
+   278      2.395092  29 C  s               292      2.395092  30 C  s         
+
+ Vector  553  Occ=0.000000D+00  E= 1.468438D+00  Symmetry=au
+              MO Center=  4.0D-07,  2.2D-09, -7.5D-14, r^2= 6.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   237      0.246097  24 C  d -1            251      0.246097  25 C  d -1      
+   621     -0.246097  60 C  d -1            635     -0.246097  61 C  d -1      
+   209     -0.164754  22 C  d -1            223     -0.164754  23 C  d -1      
+   649      0.164754  62 C  d -1            663      0.164754  63 C  d -1      
+   119      0.163208  14 C  pz              133     -0.163208  15 C  pz        
+
+ Vector  554  Occ=0.000000D+00  E= 1.470583D+00  Symmetry=b1u
+              MO Center=  1.6D-07,  6.6D-11,  1.2D-11, r^2= 7.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   267      0.173208  28 N  pz              601      0.173208  57 N  pz        
+   309     -0.149532  31 C  pz              323     -0.149532  32 C  pz        
+   545     -0.149532  53 C  pz              559     -0.149532  54 C  pz        
+   211      0.138514  22 C  d  1            225      0.138514  23 C  d  1      
+   651     -0.138514  62 C  d  1            665     -0.138514  63 C  d  1      
+
+ Vector  555  Occ=0.000000D+00  E= 1.471442D+00  Symmetry=b2g
+              MO Center= -1.6D-07,  7.6D-10,  6.2D-12, r^2= 7.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   267      0.186303  28 N  pz              601     -0.186303  57 N  pz        
+   309     -0.159463  31 C  pz              323     -0.159463  32 C  pz        
+   545      0.159463  53 C  pz              559      0.159463  54 C  pz        
+   211      0.145154  22 C  d  1            225      0.145154  23 C  d  1      
+   651      0.145154  62 C  d  1            665      0.145154  63 C  d  1      
+
+ Vector  556  Occ=0.000000D+00  E= 1.477573D+00  Symmetry=b3u
+              MO Center=  6.2D-10, -1.1D-11,  5.8D-11, r^2= 5.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306      2.544007  31 C  s               320      2.544007  32 C  s         
+   542     -2.544007  53 C  s               556     -2.544007  54 C  s         
+   338     -1.890155  35 C  s               352     -1.890155  36 C  s         
+   510      1.890155  49 C  s               524      1.890155  50 C  s         
+   394      1.568737  39 C  s               408      1.568737  40 C  s         
+
+ Vector  557  Occ=0.000000D+00  E= 1.479645D+00  Symmetry=ag
+              MO Center=  1.9D-11,  1.7D-10, -6.6D-12, r^2= 4.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306      1.714592  31 C  s               320      1.714592  32 C  s         
+   542      1.714592  53 C  s               556      1.714592  54 C  s         
+   338     -1.682403  35 C  s               352     -1.682403  36 C  s         
+   510     -1.682403  49 C  s               524     -1.682403  50 C  s         
+   426      1.643731  42 C  py              440     -1.643731  43 C  py        
+
+ Vector  558  Occ=0.000000D+00  E= 1.484366D+00  Symmetry=b1u
+              MO Center= -4.4D-10,  4.9D-10,  4.3D-12, r^2= 9.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   101      0.211111  11 N  pz              767      0.211111  74 N  pz        
+   151     -0.184014  16 C  d  1            165     -0.184014  17 C  d  1      
+   711      0.184014  68 C  d  1            725      0.184014  69 C  d  1      
+    45     -0.178403   7 C  pz               59     -0.178403   8 C  pz        
+   809     -0.178403  77 C  pz              823     -0.178403  78 C  pz        
+
+ Vector  559  Occ=0.000000D+00  E= 1.484500D+00  Symmetry=b2g
+              MO Center= -2.1D-10,  8.6D-10,  2.3D-13, r^2= 9.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   101      0.209933  11 N  pz              767     -0.209933  74 N  pz        
+   151     -0.187966  16 C  d  1            165     -0.187966  17 C  d  1      
+   711     -0.187966  68 C  d  1            725     -0.187966  69 C  d  1      
+    45     -0.177321   7 C  pz               59     -0.177321   8 C  pz        
+   809      0.177321  77 C  pz              823      0.177321  78 C  pz        
+
+ Vector  560  Occ=0.000000D+00  E= 1.490830D+00  Symmetry=b3g
+              MO Center= -8.6D-10, -1.1D-10, -7.6D-14, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      0.271369   7 C  d  1             63     -0.271369   8 C  d  1      
+   813     -0.271369  77 C  d  1            827      0.271369  78 C  d  1      
+   103      0.236313  11 N  d -1            769      0.236313  74 N  d -1      
+    17     -0.190261   3 C  d  1             31      0.190261   4 C  d  1      
+   845      0.190261  81 C  d  1            859     -0.190261  82 C  d  1      
+
+ Vector  561  Occ=0.000000D+00  E= 1.490834D+00  Symmetry=au
+              MO Center= -3.4D-11, -1.6D-10, -3.7D-14, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      0.271513   7 C  d  1             63     -0.271513   8 C  d  1      
+   813      0.271513  77 C  d  1            827     -0.271513  78 C  d  1      
+   103      0.236356  11 N  d -1            769     -0.236356  74 N  d -1      
+    17     -0.190384   3 C  d  1             31      0.190384   4 C  d  1      
+   845     -0.190384  81 C  d  1            859      0.190384  82 C  d  1      
+
+ Vector  562  Occ=0.000000D+00  E= 1.498885D+00  Symmetry=b3g
+              MO Center= -1.1D-08,  1.4D-09,  1.1D-13, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   429      0.356910  42 C  d -1            443      0.356910  43 C  d -1      
+   401     -0.256698  39 C  d  1            415      0.256698  40 C  d  1      
+   461      0.256698  45 C  d  1            475     -0.256698  46 C  d  1      
+   371     -0.197777  37 N  d -1            385     -0.197777  38 N  d -1      
+   487     -0.197777  47 N  d -1            501     -0.197777  48 N  d -1      
+
+ Vector  563  Occ=0.000000D+00  E= 1.499379D+00  Symmetry=b1u
+              MO Center=  2.1D-09, -1.5D-09, -8.2D-13, r^2= 9.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   429      0.319593  42 C  d -1            443     -0.319593  43 C  d -1      
+   401     -0.252564  39 C  d  1            415     -0.252564  40 C  d  1      
+   461      0.252564  45 C  d  1            475      0.252564  46 C  d  1      
+   343      0.196082  35 C  d -1            357     -0.196082  36 C  d -1      
+   515      0.196082  49 C  d -1            529     -0.196082  50 C  d -1      
+
+ Vector  564  Occ=0.000000D+00  E= 1.511812D+00  Symmetry=b1u
+              MO Center=  5.4D-07, -5.1D-10, -9.8D-14, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.311517   3 C  d -1             29     -0.311517   4 C  d -1      
+   843      0.311517  81 C  d -1            857     -0.311517  82 C  d -1      
+   105      0.163799  11 N  d  1            771     -0.163799  74 N  d  1      
+    47      0.120436   7 C  d -1             61     -0.120436   8 C  d -1      
+   811      0.120436  77 C  d -1            825     -0.120436  78 C  d -1      
+
+ Vector  565  Occ=0.000000D+00  E= 1.511858D+00  Symmetry=b2g
+              MO Center= -5.4D-07, -4.0D-10, -1.2D-12, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.311039   3 C  d -1             29     -0.311039   4 C  d -1      
+   843     -0.311039  81 C  d -1            857      0.311039  82 C  d -1      
+   105      0.163484  11 N  d  1            771      0.163484  74 N  d  1      
+    47      0.120300   7 C  d -1             61     -0.120300   8 C  d -1      
+   811     -0.120300  77 C  d -1            825      0.120300  78 C  d -1      
+
+ Vector  566  Occ=0.000000D+00  E= 1.521261D+00  Symmetry=au
+              MO Center= -5.7D-08, -6.9D-11, -4.8D-12, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   269      0.180513  28 N  d -1            603     -0.180513  57 N  d -1      
+   311     -0.169783  31 C  d -1            325     -0.169783  32 C  d -1      
+   547      0.169783  53 C  d -1            561      0.169783  54 C  d -1      
+    75      0.158381   9 C  d -1             89      0.158381  10 C  d -1      
+   783     -0.158381  75 C  d -1            797     -0.158381  76 C  d -1      
+
+ Vector  567  Occ=0.000000D+00  E= 1.521351D+00  Symmetry=b3g
+              MO Center=  5.7D-08,  9.3D-11, -3.7D-12, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   269      0.178331  28 N  d -1            603      0.178331  57 N  d -1      
+   311     -0.169134  31 C  d -1            325     -0.169134  32 C  d -1      
+   547     -0.169134  53 C  d -1            561     -0.169134  54 C  d -1      
+    75      0.158166   9 C  d -1             89      0.158166  10 C  d -1      
+   783      0.158166  75 C  d -1            797      0.158166  76 C  d -1      
+
+ Vector  568  Occ=0.000000D+00  E= 1.539967D+00  Symmetry=b1g
+              MO Center= -2.0D-11,  2.8D-12,  8.7D-12, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   168      1.862943  18 H  s               170     -1.862943  19 H  s         
+   696     -1.862943  66 H  s               698      1.862943  67 H  s         
+   178     -1.646969  20 N  py              192     -1.646969  21 N  py        
+   674      1.646969  64 N  py              688      1.646969  65 N  py        
+   176      1.327393  20 N  s               190     -1.327393  21 N  s         
+
+ Vector  569  Occ=0.000000D+00  E= 1.540525D+00  Symmetry=b2u
+              MO Center=  2.5D-11,  1.0D-10,  5.5D-12, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   168      1.961075  18 H  s               170     -1.961075  19 H  s         
+   696      1.961075  66 H  s               698     -1.961075  67 H  s         
+   178     -1.784173  20 N  py              192     -1.784173  21 N  py        
+   674     -1.784173  64 N  py              688     -1.784173  65 N  py        
+   176      1.378959  20 N  s               190     -1.378959  21 N  s         
+
+ Vector  570  Occ=0.000000D+00  E= 1.542608D+00  Symmetry=b3u
+              MO Center=  1.5D-07,  2.2D-09,  1.0D-11, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      2.801929  29 C  s               292      2.801929  30 C  s         
+   570     -2.801929  55 C  s               584     -2.801929  56 C  s         
+   232     -1.895272  24 C  s               246     -1.895272  25 C  s         
+   616      1.895272  60 C  s               630      1.895272  61 C  s         
+    70      1.657255   9 C  s                84      1.657255  10 C  s         
+
+ Vector  571  Occ=0.000000D+00  E= 1.543616D+00  Symmetry=b2g
+              MO Center= -1.5D-09, -2.0D-10, -1.6D-12, r^2= 2.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   343      0.240311  35 C  d -1            357     -0.240311  36 C  d -1      
+   515     -0.240311  49 C  d -1            529      0.240311  50 C  d -1      
+   271     -0.170208  28 N  d  1            605     -0.170208  57 N  d  1      
+   399      0.166487  39 C  d -1            413     -0.166487  40 C  d -1      
+   459     -0.166487  45 C  d -1            473      0.166487  46 C  d -1      
+
+ Vector  572  Occ=0.000000D+00  E= 1.543938D+00  Symmetry=ag
+              MO Center= -1.5D-07, -1.8D-11, -5.9D-12, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      2.206419  29 C  s               292      2.206419  30 C  s         
+   570      2.206419  55 C  s               584      2.206419  56 C  s         
+    70      1.872521   9 C  s                84      1.872521  10 C  s         
+   778      1.872521  75 C  s               792      1.872521  76 C  s         
+   232     -1.659618  24 C  s               246     -1.659618  25 C  s         
+
+ Vector  573  Occ=0.000000D+00  E= 1.554036D+00  Symmetry=b1g
+              MO Center= -6.4D-11, -6.3D-10, -2.8D-12, r^2= 3.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   395      2.924809  39 C  px              409     -2.924809  40 C  px        
+   455      2.924809  45 C  px              469     -2.924809  46 C  px        
+   278      2.647528  29 C  s               292     -2.647528  30 C  s         
+   570     -2.647528  55 C  s               584      2.647528  56 C  s         
+   394      1.878908  39 C  s               408     -1.878908  40 C  s         
+
+ Vector  574  Occ=0.000000D+00  E= 1.555034D+00  Symmetry=b1u
+              MO Center= -1.9D-09,  2.5D-10, -5.8D-13, r^2= 3.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   271      0.277385  28 N  d  1            605     -0.277385  57 N  d  1      
+   311     -0.180836  31 C  d -1            325      0.180836  32 C  d -1      
+   547     -0.180836  53 C  d -1            561      0.180836  54 C  d -1      
+   399     -0.176810  39 C  d -1            413      0.176810  40 C  d -1      
+   459     -0.176810  45 C  d -1            473      0.176810  46 C  d -1      
+
+ Vector  575  Occ=0.000000D+00  E= 1.571070D+00  Symmetry=b2g
+              MO Center=  8.8D-10, -1.8D-10,  9.3D-14, r^2= 3.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   271      0.262347  28 N  d  1            605      0.262347  57 N  d  1      
+   371     -0.168404  37 N  d -1            385      0.168404  38 N  d -1      
+   487      0.168404  47 N  d -1            501     -0.168404  48 N  d -1      
+   311     -0.163330  31 C  d -1            325      0.163330  32 C  d -1      
+   547      0.163330  53 C  d -1            561     -0.163330  54 C  d -1      
+
+ Vector  576  Occ=0.000000D+00  E= 1.572320D+00  Symmetry=au
+              MO Center= -3.1D-10,  5.0D-10, -7.0D-14, r^2= 7.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.169960   7 C  d -1             61      0.169960   8 C  d -1      
+   811     -0.169960  77 C  d -1            825     -0.169960  78 C  d -1      
+    75     -0.167325   9 C  d -1             89     -0.167325  10 C  d -1      
+   783      0.167325  75 C  d -1            797      0.167325  76 C  d -1      
+   103     -0.159606  11 N  d -1            769      0.159606  74 N  d -1      
+
+ Vector  577  Occ=0.000000D+00  E= 1.572335D+00  Symmetry=b3g
+              MO Center= -3.3D-10, -1.2D-10, -2.2D-13, r^2= 7.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.169897   7 C  d -1             61      0.169897   8 C  d -1      
+   811      0.169897  77 C  d -1            825      0.169897  78 C  d -1      
+    75     -0.167262   9 C  d -1             89     -0.167262  10 C  d -1      
+   783     -0.167262  75 C  d -1            797     -0.167262  76 C  d -1      
+   103     -0.159558  11 N  d -1            769     -0.159558  74 N  d -1      
+
+ Vector  578  Occ=0.000000D+00  E= 1.584713D+00  Symmetry=b1g
+              MO Center=  1.6D-11,  8.9D-11,  1.6D-11, r^2= 6.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278     -4.661537  29 C  s               292      4.661537  30 C  s         
+   570      4.661537  55 C  s               584     -4.661537  56 C  s         
+    70      4.267538   9 C  s                84     -4.267538  10 C  s         
+   778     -4.267538  75 C  s               792      4.267538  76 C  s         
+   232      3.370439  24 C  s               246     -3.370439  25 C  s         
+
+ Vector  579  Occ=0.000000D+00  E= 1.586130D+00  Symmetry=b2u
+              MO Center= -1.7D-08, -3.2D-08,  2.7D-12, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   116      3.286910  14 C  s               130     -3.286910  15 C  s         
+   732      3.286910  70 C  s               746     -3.286910  71 C  s         
+    70     -2.744303   9 C  s                84      2.744303  10 C  s         
+   778     -2.744303  75 C  s               792      2.744303  76 C  s         
+   232     -2.635449  24 C  s               246      2.635449  25 C  s         
+
+ Vector  580  Occ=0.000000D+00  E= 1.591632D+00  Symmetry=b1u
+              MO Center= -4.6D-10,  8.0D-11, -5.8D-12, r^2= 1.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   399      0.286564  39 C  d -1            413     -0.286564  40 C  d -1      
+   459      0.286564  45 C  d -1            473     -0.286564  46 C  d -1      
+   343      0.160813  35 C  d -1            357     -0.160813  36 C  d -1      
+   429     -0.161476  42 C  d -1            443      0.161476  43 C  d -1      
+   515      0.160813  49 C  d -1            529     -0.160813  50 C  d -1      
+
+ Vector  581  Occ=0.000000D+00  E= 1.595457D+00  Symmetry=b2u
+              MO Center= -5.2D-12, -6.3D-12, -3.2D-13, r^2= 9.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      5.643747   9 C  s                84     -5.643747  10 C  s         
+   778      5.643747  75 C  s               792     -5.643747  76 C  s         
+    42     -3.799223   7 C  s                56      3.799223   8 C  s         
+   806     -3.799223  77 C  s               820      3.799223  78 C  s         
+   278     -3.488339  29 C  s               292      3.488339  30 C  s         
+
+ Vector  582  Occ=0.000000D+00  E= 1.597199D+00  Symmetry=ag
+              MO Center= -1.7D-09,  3.1D-08,  6.7D-12, r^2= 5.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278     -3.480949  29 C  s               292     -3.480949  30 C  s         
+   570     -3.480949  55 C  s               584     -3.480949  56 C  s         
+    70      3.337750   9 C  s                84      3.337750  10 C  s         
+   778      3.337750  75 C  s               792      3.337750  76 C  s         
+   116     -2.746955  14 C  s               130     -2.746955  15 C  s         
+
+ Vector  583  Occ=0.000000D+00  E= 1.598245D+00  Symmetry=b1g
+              MO Center=  2.0D-08, -8.9D-10,  4.4D-13, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      4.462015   9 C  s                84     -4.462015  10 C  s         
+   778     -4.462015  75 C  s               792      4.462015  76 C  s         
+    42     -3.962783   7 C  s                56      3.962783   8 C  s         
+   806      3.962783  77 C  s               820     -3.962783  78 C  s         
+    44      2.490906   7 C  py               58      2.490906   8 C  py        
+
+ Vector  584  Occ=0.000000D+00  E= 1.600904D+00  Symmetry=b3u
+              MO Center= -9.5D-11, -3.9D-11,  2.9D-11, r^2= 6.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      3.770093   9 C  s                84      3.770093  10 C  s         
+   778     -3.770093  75 C  s               792     -3.770093  76 C  s         
+   278     -3.269381  29 C  s               292     -3.269381  30 C  s         
+   570      3.269381  55 C  s               584      3.269381  56 C  s         
+   116     -3.165852  14 C  s               130     -3.165852  15 C  s         
+
+ Vector  585  Occ=0.000000D+00  E= 1.605439D+00  Symmetry=b2u
+              MO Center= -4.8D-12,  1.2D-10, -2.1D-12, r^2= 5.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      4.203653  29 C  s               292     -4.203653  30 C  s         
+   570      4.203653  55 C  s               584     -4.203653  56 C  s         
+   232     -2.484045  24 C  s               246      2.484045  25 C  s         
+   616     -2.484045  60 C  s               630      2.484045  61 C  s         
+   307      2.315374  31 C  px              321     -2.315374  32 C  px        
+
+ Vector  586  Occ=0.000000D+00  E= 1.617439D+00  Symmetry=b2g
+              MO Center=  8.1D-08,  8.2D-10, -8.8D-12, r^2= 7.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   181      0.204316  20 N  d -1            195     -0.204316  21 N  d -1      
+   677     -0.204316  64 N  d -1            691      0.204316  65 N  d -1      
+   149      0.162938  16 C  d -1            163     -0.162938  17 C  d -1      
+   709     -0.162938  68 C  d -1            723      0.162938  69 C  d -1      
+   151     -0.159616  16 C  d  1            165     -0.159616  17 C  d  1      
+
+ Vector  587  Occ=0.000000D+00  E= 1.617994D+00  Symmetry=b1u
+              MO Center= -8.0D-08,  8.2D-10,  9.7D-12, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   181      0.200660  20 N  d -1            195     -0.200660  21 N  d -1      
+   677      0.200660  64 N  d -1            691     -0.200660  65 N  d -1      
+   149      0.159356  16 C  d -1            163     -0.159356  17 C  d -1      
+   709      0.159356  68 C  d -1            723     -0.159356  69 C  d -1      
+   151     -0.155617  16 C  d  1            165     -0.155617  17 C  d  1      
+
+ Vector  588  Occ=0.000000D+00  E= 1.624174D+00  Symmetry=au
+              MO Center= -3.7D-11, -7.4D-10, -1.3D-12, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   181      0.238576  20 N  d -1            195      0.238576  21 N  d -1      
+   677     -0.238576  64 N  d -1            691     -0.238576  65 N  d -1      
+   211      0.168660  22 C  d  1            225     -0.168660  23 C  d  1      
+   651      0.168660  62 C  d  1            665     -0.168660  63 C  d  1      
+   151     -0.167494  16 C  d  1            165      0.167494  17 C  d  1      
+
+ Vector  589  Occ=0.000000D+00  E= 1.624175D+00  Symmetry=b3g
+              MO Center= -1.7D-10, -8.5D-10, -1.9D-13, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   181      0.238584  20 N  d -1            195      0.238584  21 N  d -1      
+   677      0.238584  64 N  d -1            691      0.238584  65 N  d -1      
+   211      0.168658  22 C  d  1            225     -0.168658  23 C  d  1      
+   651     -0.168658  62 C  d  1            665      0.168658  63 C  d  1      
+   151     -0.167495  16 C  d  1            165      0.167495  17 C  d  1      
+
+ Vector  590  Occ=0.000000D+00  E= 1.625755D+00  Symmetry=b1g
+              MO Center= -7.7D-09, -9.1D-10,  2.0D-11, r^2= 2.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396      3.927735  39 C  py              410      3.927735  40 C  py        
+   456     -3.927735  45 C  py              470     -3.927735  46 C  py        
+   395      2.917471  39 C  px              409     -2.917471  40 C  px        
+   455      2.917471  45 C  px              469     -2.917471  46 C  px        
+   307     -2.449588  31 C  px              321      2.449588  32 C  px        
+
+ Vector  591  Occ=0.000000D+00  E= 1.637211D+00  Symmetry=ag
+              MO Center=  1.6D-10, -8.3D-12, -1.8D-12, r^2= 2.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      5.854163  42 C  s               438      5.854163  43 C  s         
+   394     -3.572695  39 C  s               408     -3.572695  40 C  s         
+   454     -3.572695  45 C  s               468     -3.572695  46 C  s         
+   426      2.380642  42 C  py              440     -2.380642  43 C  py        
+    70     -1.944062   9 C  s                84     -1.944062  10 C  s         
+
+ Vector  592  Occ=0.000000D+00  E= 1.638474D+00  Symmetry=b2g
+              MO Center= -2.0D-10, -4.3D-11, -3.2D-12, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   105      0.291863  11 N  d  1            771      0.291863  74 N  d  1      
+    15     -0.210229   3 C  d -1             29      0.210229   4 C  d -1      
+   843      0.210229  81 C  d -1            857     -0.210229  82 C  d -1      
+    17      0.196874   3 C  d  1             31      0.196874   4 C  d  1      
+   845      0.196874  81 C  d  1            859      0.196874  82 C  d  1      
+
+ Vector  593  Occ=0.000000D+00  E= 1.638480D+00  Symmetry=b1u
+              MO Center= -1.6D-10, -4.3D-11,  2.0D-12, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   105      0.291655  11 N  d  1            771     -0.291655  74 N  d  1      
+    15     -0.210070   3 C  d -1             29      0.210070   4 C  d -1      
+   843     -0.210070  81 C  d -1            857      0.210070  82 C  d -1      
+    17      0.196686   3 C  d  1             31      0.196686   4 C  d  1      
+   845     -0.196686  81 C  d  1            859     -0.196686  82 C  d  1      
+
+ Vector  594  Occ=0.000000D+00  E= 1.676481D+00  Symmetry=b3u
+              MO Center=  1.2D-10,  6.6D-12,  2.0D-11, r^2= 5.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      3.575017   9 C  s                84      3.575017  10 C  s         
+   778     -3.575017  75 C  s               792     -3.575017  76 C  s         
+   117      2.040656  14 C  px              131      2.040656  15 C  px        
+   733      2.040656  70 C  px              747      2.040656  71 C  px        
+   366      1.942217  37 N  s               380      1.942217  38 N  s         
+
+ Vector  595  Occ=0.000000D+00  E= 1.679134D+00  Symmetry=ag
+              MO Center=  1.5D-10, -1.9D-11, -7.8D-12, r^2= 6.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      3.588946   9 C  s                84      3.588946  10 C  s         
+   778      3.588946  75 C  s               792      3.588946  76 C  s         
+   117      2.005550  14 C  px              131      2.005550  15 C  px        
+   733     -2.005550  70 C  px              747     -2.005550  71 C  px        
+   118     -1.742152  14 C  py              132      1.742152  15 C  py        
+
+ Vector  596  Occ=0.000000D+00  E= 1.688394D+00  Symmetry=b1g
+              MO Center=  3.0D-09, -1.1D-11,  2.8D-11, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      4.045590   9 C  s                84     -4.045590  10 C  s         
+   778     -4.045590  75 C  s               792      4.045590  76 C  s         
+   117      2.923696  14 C  px              131     -2.923696  15 C  px        
+   733      2.923696  70 C  px              747     -2.923696  71 C  px        
+   233     -2.138249  24 C  px              247      2.138249  25 C  px        
+
+ Vector  597  Occ=0.000000D+00  E= 1.689749D+00  Symmetry=b2u
+              MO Center= -6.1D-11,  2.2D-11, -9.8D-13, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      3.580576   9 C  s                84     -3.580576  10 C  s         
+   778      3.580576  75 C  s               792     -3.580576  76 C  s         
+   117      2.611345  14 C  px              131     -2.611345  15 C  px        
+   733     -2.611345  70 C  px              747      2.611345  71 C  px        
+   233     -2.499368  24 C  px              247      2.499368  25 C  px        
+
+ Vector  598  Occ=0.000000D+00  E= 1.701829D+00  Symmetry=b3u
+              MO Center=  4.6D-11,  5.7D-12,  1.5D-11, r^2= 2.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      2.159055  29 C  s               292      2.159055  30 C  s         
+   570     -2.159055  55 C  s               584     -2.159055  56 C  s         
+   366     -1.748949  37 N  s               380     -1.748949  38 N  s         
+   482      1.748949  47 N  s               496      1.748949  48 N  s         
+   234     -1.400310  24 C  py              248      1.400310  25 C  py        
+
+ Vector  599  Occ=0.000000D+00  E= 1.728919D+00  Symmetry=ag
+              MO Center= -2.4D-11,  6.4D-11, -3.1D-12, r^2= 4.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      1.639843  42 C  s               438      1.639843  43 C  s         
+   176      1.534492  20 N  s               190      1.534492  21 N  s         
+   672      1.534492  64 N  s               686      1.534492  65 N  s         
+   366     -1.343746  37 N  s               380     -1.343746  38 N  s         
+   482     -1.343746  47 N  s               496     -1.343746  48 N  s         
+
+ Vector  600  Occ=0.000000D+00  E= 1.733908D+00  Symmetry=b2u
+              MO Center= -7.7D-12, -2.1D-11,  7.4D-15, r^2= 8.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      5.075375   3 C  s                24     -5.075375   4 C  s         
+   838      5.075375  81 C  s               852     -5.075375  82 C  s         
+   144      4.871193  16 C  s               158     -4.871193  17 C  s         
+   704      4.871193  68 C  s               718     -4.871193  69 C  s         
+   204     -4.638086  22 C  s               218      4.638086  23 C  s         
+
+ Vector  601  Occ=0.000000D+00  E= 1.738145D+00  Symmetry=b1g
+              MO Center=  9.6D-10, -5.0D-11, -2.7D-12, r^2= 9.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      5.654848   3 C  s                24     -5.654848   4 C  s         
+   838     -5.654848  81 C  s               852      5.654848  82 C  s         
+   204     -4.749073  22 C  s               218      4.749073  23 C  s         
+   644      4.749073  62 C  s               658     -4.749073  63 C  s         
+   144      4.673491  16 C  s               158     -4.673491  17 C  s         
+
+ Vector  602  Occ=0.000000D+00  E= 1.746344D+00  Symmetry=b3u
+              MO Center= -6.3D-11, -1.3D-11,  3.1D-13, r^2= 7.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204     -3.684362  22 C  s               218     -3.684362  23 C  s         
+   644      3.684362  62 C  s               658      3.684362  63 C  s         
+   144      3.627089  16 C  s               158      3.627089  17 C  s         
+   704     -3.627089  68 C  s               718     -3.627089  69 C  s         
+   117     -2.502149  14 C  px              131     -2.502149  15 C  px        
+
+ Vector  603  Occ=0.000000D+00  E= 1.746552D+00  Symmetry=ag
+              MO Center= -4.7D-11,  2.8D-10, -4.4D-13, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      4.066595  16 C  s               158      4.066595  17 C  s         
+   704      4.066595  68 C  s               718      4.066595  69 C  s         
+   204     -3.938124  22 C  s               218     -3.938124  23 C  s         
+   644     -3.938124  62 C  s               658     -3.938124  63 C  s         
+   117     -2.496141  14 C  px              131     -2.496141  15 C  px        
+
+ Vector  604  Occ=0.000000D+00  E= 1.767059D+00  Symmetry=b3u
+              MO Center=  5.3D-11, -8.5D-12,  1.7D-11, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      3.642675  16 C  s               158      3.642675  17 C  s         
+   704     -3.642675  68 C  s               718     -3.642675  69 C  s         
+   204     -3.370612  22 C  s               218     -3.370612  23 C  s         
+   644      3.370612  62 C  s               658      3.370612  63 C  s         
+   176     -2.418310  20 N  s               190     -2.418310  21 N  s         
+
+ Vector  605  Occ=0.000000D+00  E= 1.773372D+00  Symmetry=ag
+              MO Center= -9.6D-11,  1.8D-11, -9.5D-13, r^2= 5.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204     -3.432151  22 C  s               218     -3.432151  23 C  s         
+   644     -3.432151  62 C  s               658     -3.432151  63 C  s         
+   144      3.241576  16 C  s               158      3.241576  17 C  s         
+   704      3.241576  68 C  s               718      3.241576  69 C  s         
+   424      3.140378  42 C  s               438      3.140378  43 C  s         
+
+ Vector  606  Occ=0.000000D+00  E= 1.779445D+00  Symmetry=b2u
+              MO Center= -1.9D-11,  3.9D-11, -4.6D-14, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      5.407318   3 C  s                24     -5.407318   4 C  s         
+   838      5.407318  81 C  s               852     -5.407318  82 C  s         
+   338      3.945671  35 C  s               352     -3.945671  36 C  s         
+   510      3.945671  49 C  s               524     -3.945671  50 C  s         
+   339     -2.787125  35 C  px              353      2.787125  36 C  px        
+
+ Vector  607  Occ=0.000000D+00  E= 1.789114D+00  Symmetry=b1g
+              MO Center=  7.0D-10,  1.4D-11,  4.1D-12, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      4.924760   3 C  s                24     -4.924760   4 C  s         
+   838     -4.924760  81 C  s               852      4.924760  82 C  s         
+   339     -3.299136  35 C  px              353      3.299136  36 C  px        
+   511     -3.299136  49 C  px              525      3.299136  50 C  px        
+   338      3.203194  35 C  s               352     -3.203194  36 C  s         
+
+ Vector  608  Occ=0.000000D+00  E= 1.801074D+00  Symmetry=b3u
+              MO Center= -3.8D-11, -3.5D-11, -1.0D-13, r^2= 5.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      3.439124  28 N  s               598     -3.439124  57 N  s         
+   278     -2.431050  29 C  s               292     -2.431050  30 C  s         
+   570      2.431050  55 C  s               584      2.431050  56 C  s         
+   308     -2.326460  31 C  py              322      2.326460  32 C  py        
+   544      2.326460  53 C  py              558     -2.326460  54 C  py        
+
+ Vector  609  Occ=0.000000D+00  E= 1.805044D+00  Symmetry=ag
+              MO Center= -1.6D-11,  1.2D-10, -8.0D-13, r^2= 6.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      2.983901  28 N  s               598      2.983901  57 N  s         
+   278     -2.880491  29 C  s               292     -2.880491  30 C  s         
+   570     -2.880491  55 C  s               584     -2.880491  56 C  s         
+   308     -2.635497  31 C  py              322      2.635497  32 C  py        
+   544     -2.635497  53 C  py              558      2.635497  54 C  py        
+
+ Vector  610  Occ=0.000000D+00  E= 1.809591D+00  Symmetry=b3u
+              MO Center=  2.9D-11,  3.5D-11,  1.3D-12, r^2= 8.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      3.268868  11 N  s               764     -3.268868  74 N  s         
+    44     -2.648079   7 C  py               58      2.648079   8 C  py        
+   808      2.648079  77 C  py              822     -2.648079  78 C  py        
+   264      2.290372  28 N  s               598     -2.290372  57 N  s         
+   176     -2.142536  20 N  s               190     -2.142536  21 N  s         
+
+ Vector  611  Occ=0.000000D+00  E= 1.811580D+00  Symmetry=ag
+              MO Center= -1.4D-11,  6.2D-11,  1.7D-13, r^2= 8.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      3.731454  11 N  s               764      3.731454  74 N  s         
+   264      3.021367  28 N  s               598      3.021367  57 N  s         
+    44     -2.607902   7 C  py               58      2.607902   8 C  py        
+   808     -2.607902  77 C  py              822      2.607902  78 C  py        
+   308     -2.183645  31 C  py              322      2.183645  32 C  py        
+
+ Vector  612  Occ=0.000000D+00  E= 1.817264D+00  Symmetry=ag
+              MO Center= -1.3D-10,  7.6D-11, -6.2D-13, r^2= 4.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      2.767585  29 C  s               292      2.767585  30 C  s         
+   570      2.767585  55 C  s               584      2.767585  56 C  s         
+   424      2.380047  42 C  s               438      2.380047  43 C  s         
+   306     -2.327880  31 C  s               320     -2.327880  32 C  s         
+   542     -2.327880  53 C  s               556     -2.327880  54 C  s         
+
+ Vector  613  Occ=0.000000D+00  E= 1.829216D+00  Symmetry=b1g
+              MO Center= -3.2D-10,  3.1D-11,  2.5D-12, r^2= 4.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   340      4.119657  35 C  py              354      4.119657  36 C  py        
+   512     -4.119657  49 C  py              526     -4.119657  50 C  py        
+   338      3.928410  35 C  s               352     -3.928410  36 C  s         
+   510     -3.928410  49 C  s               524      3.928410  50 C  s         
+   278     -3.551873  29 C  s               292      3.551873  30 C  s         
+
+ Vector  614  Occ=0.000000D+00  E= 1.832492D+00  Symmetry=b2u
+              MO Center=  2.2D-11, -4.5D-11, -1.3D-12, r^2= 6.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   176      4.051688  20 N  s               190     -4.051688  21 N  s         
+   672      4.051688  64 N  s               686     -4.051688  65 N  s         
+   338      2.740600  35 C  s               352     -2.740600  36 C  s         
+   510      2.740600  49 C  s               524     -2.740600  50 C  s         
+   340      2.393373  35 C  py              354      2.393373  36 C  py        
+
+ Vector  615  Occ=0.000000D+00  E= 1.834194D+00  Symmetry=b3u
+              MO Center=  3.1D-11, -3.6D-11,  2.4D-11, r^2= 6.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      3.310399  11 N  s               764     -3.310399  74 N  s         
+   144      2.849741  16 C  s               158      2.849741  17 C  s         
+   704     -2.849741  68 C  s               718     -2.849741  69 C  s         
+   204     -2.788698  22 C  s               218     -2.788698  23 C  s         
+   644      2.788698  62 C  s               658      2.788698  63 C  s         
+
+ Vector  616  Occ=0.000000D+00  E= 1.840910D+00  Symmetry=b1g
+              MO Center=  1.4D-10, -8.8D-11,  5.1D-12, r^2= 5.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      3.250241   3 C  s                24     -3.250241   4 C  s         
+   838     -3.250241  81 C  s               852      3.250241  82 C  s         
+   278      3.103085  29 C  s               292     -3.103085  30 C  s         
+   570     -3.103085  55 C  s               584      3.103085  56 C  s         
+   340     -3.027048  35 C  py              354     -3.027048  36 C  py        
+
+ Vector  617  Occ=0.000000D+00  E= 1.844396D+00  Symmetry=b2u
+              MO Center=  3.0D-11,  1.9D-11,  4.7D-13, r^2= 4.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   340     -3.938172  35 C  py              354     -3.938172  36 C  py        
+   512     -3.938172  49 C  py              526     -3.938172  50 C  py        
+   278      3.597523  29 C  s               292     -3.597523  30 C  s         
+   570      3.597523  55 C  s               584     -3.597523  56 C  s         
+   308      3.197768  31 C  py              322      3.197768  32 C  py        
+
+ Vector  618  Occ=0.000000D+00  E= 1.845503D+00  Symmetry=ag
+              MO Center= -2.6D-11,  2.6D-10, -4.1D-12, r^2= 6.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      3.740120  28 N  s               598      3.740120  57 N  s         
+    98     -3.091183  11 N  s               764     -3.091183  74 N  s         
+   204      2.855293  22 C  s               218      2.855293  23 C  s         
+   644      2.855293  62 C  s               658      2.855293  63 C  s         
+   144     -2.808192  16 C  s               158     -2.808192  17 C  s         
+
+ Vector  619  Occ=0.000000D+00  E= 1.847982D+00  Symmetry=b3u
+              MO Center=  1.3D-11, -1.7D-12, -6.8D-12, r^2= 5.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      2.539891  28 N  s               598     -2.539891  57 N  s         
+   232     -2.157493  24 C  s               246     -2.157493  25 C  s         
+   306     -2.154308  31 C  s               320     -2.154308  32 C  s         
+   542      2.154308  53 C  s               556      2.154308  54 C  s         
+   616      2.157493  60 C  s               630      2.157493  61 C  s         
+
+ Vector  620  Occ=0.000000D+00  E= 1.851275D+00  Symmetry=ag
+              MO Center=  3.5D-11,  6.1D-12,  1.8D-12, r^2= 1.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      1.984350  42 C  s               438      1.984350  43 C  s         
+   394     -1.377754  39 C  s               408     -1.377754  40 C  s         
+   454     -1.377754  45 C  s               468     -1.377754  46 C  s         
+   264      1.342334  28 N  s               598      1.342334  57 N  s         
+    98     -1.265715  11 N  s               764     -1.265715  74 N  s         
+
+ Vector  621  Occ=0.000000D+00  E= 1.859520D+00  Symmetry=b3u
+              MO Center=  7.4D-11, -4.8D-11,  1.9D-11, r^2= 2.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      1.530199  28 N  s               598     -1.530199  57 N  s         
+   308     -0.955626  31 C  py              322      0.955626  32 C  py        
+   544      0.955626  53 C  py              558     -0.955626  54 C  py        
+   117     -0.743781  14 C  px              131     -0.743781  15 C  px        
+   733     -0.743781  70 C  px              747     -0.743781  71 C  px        
+
+ Vector  622  Occ=0.000000D+00  E= 1.861888D+00  Symmetry=au
+              MO Center= -2.1D-10, -1.3D-10, -2.1D-12, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   341      0.494379  35 C  pz              355     -0.494379  36 C  pz        
+   513     -0.494379  49 C  pz              527      0.494379  50 C  pz        
+   309     -0.337135  31 C  pz              323      0.337135  32 C  pz        
+   545      0.337135  53 C  pz              559     -0.337135  54 C  pz        
+   373     -0.290632  37 N  d  1            387      0.290632  38 N  d  1      
+
+ Vector  623  Occ=0.000000D+00  E= 1.868025D+00  Symmetry=b2u
+              MO Center= -1.0D-11, -6.8D-12,  2.4D-13, r^2= 4.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338      3.616074  35 C  s               352     -3.616074  36 C  s         
+   510      3.616074  49 C  s               524     -3.616074  50 C  s         
+   144      3.393881  16 C  s               158     -3.393881  17 C  s         
+   704      3.393881  68 C  s               718     -3.393881  69 C  s         
+   204     -3.244352  22 C  s               218      3.244352  23 C  s         
+
+ Vector  624  Occ=0.000000D+00  E= 1.875521D+00  Symmetry=b3g
+              MO Center=  5.2D-11,  4.5D-11, -4.4D-12, r^2= 2.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   341      0.586612  35 C  pz              355     -0.586612  36 C  pz        
+   513      0.586612  49 C  pz              527     -0.586612  50 C  pz        
+   309     -0.415076  31 C  pz              323      0.415076  32 C  pz        
+   545     -0.415076  53 C  pz              559      0.415076  54 C  pz        
+   373     -0.242634  37 N  d  1            387      0.242634  38 N  d  1      
+
+ Vector  625  Occ=0.000000D+00  E= 1.881256D+00  Symmetry=b1g
+              MO Center=  1.1D-11, -2.1D-09,  2.1D-11, r^2= 4.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      3.352726   3 C  s                24     -3.352726   4 C  s         
+   204      3.360597  22 C  s               218     -3.360597  23 C  s         
+   644     -3.360597  62 C  s               658      3.360597  63 C  s         
+   838     -3.352726  81 C  s               852      3.352726  82 C  s         
+   395      3.222051  39 C  px              409     -3.222051  40 C  px        
+
+ Vector  626  Occ=0.000000D+00  E= 1.893245D+00  Symmetry=b2u
+              MO Center= -6.3D-12,  2.9D-11,  2.0D-12, r^2= 2.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      3.714425  42 C  s               438     -3.714425  43 C  s         
+   306     -3.150007  31 C  s               320      3.150007  32 C  s         
+   542     -3.150007  53 C  s               556      3.150007  54 C  s         
+   396      3.117816  39 C  py              410      3.117816  40 C  py        
+   456      3.117816  45 C  py              470      3.117816  46 C  py        
+
+ Vector  627  Occ=0.000000D+00  E= 1.893466D+00  Symmetry=ag
+              MO Center=  1.3D-10,  2.4D-11, -3.9D-13, r^2= 2.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      1.376854  16 C  s               158      1.376854  17 C  s         
+   704      1.376854  68 C  s               718      1.376854  69 C  s         
+   204     -1.325090  22 C  s               218     -1.325090  23 C  s         
+   644     -1.325090  62 C  s               658     -1.325090  63 C  s         
+   264      1.193265  28 N  s               598      1.193265  57 N  s         
+
+ Vector  628  Occ=0.000000D+00  E= 1.894021D+00  Symmetry=b3u
+              MO Center= -3.4D-11, -1.5D-11,  1.3D-10, r^2= 2.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      2.999273  29 C  s               292      2.999273  30 C  s         
+   570     -2.999273  55 C  s               584     -2.999273  56 C  s         
+   204     -2.517041  22 C  s               218     -2.517041  23 C  s         
+   644      2.517041  62 C  s               658      2.517041  63 C  s         
+   366     -2.108418  37 N  s               380     -2.108418  38 N  s         
+
+ Vector  629  Occ=0.000000D+00  E= 1.909431D+00  Symmetry=ag
+              MO Center= -1.6D-09,  5.3D-13,  1.2D-12, r^2= 7.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      2.091844  29 C  s               292      2.091844  30 C  s         
+   570      2.091844  55 C  s               584      2.091844  56 C  s         
+    70      1.550226   9 C  s                84      1.550226  10 C  s         
+   778      1.550226  75 C  s               792      1.550226  76 C  s         
+   264      1.253345  28 N  s               598      1.253345  57 N  s         
+
+ Vector  630  Occ=0.000000D+00  E= 1.911261D+00  Symmetry=b3u
+              MO Center=  2.5D-11, -1.8D-11, -8.4D-12, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      1.798142  28 N  s               598     -1.798142  57 N  s         
+    70      1.589786   9 C  s                84      1.589786  10 C  s         
+   778     -1.589786  75 C  s               792     -1.589786  76 C  s         
+   278      1.345606  29 C  s               292      1.345606  30 C  s         
+   570     -1.345606  55 C  s               584     -1.345606  56 C  s         
+
+ Vector  631  Occ=0.000000D+00  E= 1.919601D+00  Symmetry=b1g
+              MO Center= -1.0D-11,  1.0D-09, -2.0D-12, r^2= 3.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396      4.070880  39 C  py              410      4.070880  40 C  py        
+   456     -4.070880  45 C  py              470     -4.070880  46 C  py        
+   366      3.083876  37 N  s               380     -3.083876  38 N  s         
+   482     -3.083876  47 N  s               496      3.083876  48 N  s         
+   278      2.558443  29 C  s               292     -2.558443  30 C  s         
+
+ Vector  632  Occ=0.000000D+00  E= 1.921362D+00  Symmetry=au
+              MO Center= -1.9D-10, -2.9D-10, -1.8D-12, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   397      0.441352  39 C  pz              411     -0.441352  40 C  pz        
+   457     -0.441352  45 C  pz              471      0.441352  46 C  pz        
+   431     -0.362347  42 C  d  1            445      0.362347  43 C  d  1      
+   341      0.327600  35 C  pz              355     -0.327600  36 C  pz        
+   513     -0.327600  49 C  pz              527      0.327600  50 C  pz        
+
+ Vector  633  Occ=0.000000D+00  E= 1.927149D+00  Symmetry=b3u
+              MO Center= -1.5D-11, -1.7D-11, -1.3D-12, r^2= 8.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      2.158851  11 N  s               764     -2.158851  74 N  s         
+   176      1.496834  20 N  s               190      1.496834  21 N  s         
+   672     -1.496834  64 N  s               686     -1.496834  65 N  s         
+   233      1.037883  24 C  px              247      1.037883  25 C  px        
+   617      1.037883  60 C  px              631      1.037883  61 C  px        
+
+ Vector  634  Occ=0.000000D+00  E= 1.927338D+00  Symmetry=ag
+              MO Center=  5.4D-10,  1.1D-11,  2.7D-14, r^2= 8.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      2.020660  11 N  s               764      2.020660  74 N  s         
+   176      1.414315  20 N  s               190      1.414315  21 N  s         
+   672      1.414315  64 N  s               686      1.414315  65 N  s         
+   116     -0.961347  14 C  s               130     -0.961347  15 C  s         
+   732     -0.961347  70 C  s               746     -0.961347  71 C  s         
+
+ Vector  635  Occ=0.000000D+00  E= 1.928833D+00  Symmetry=b2u
+              MO Center= -1.8D-11, -2.5D-11, -1.4D-14, r^2= 4.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      2.423136  42 C  s               438     -2.423136  43 C  s         
+   396      1.818767  39 C  py              410      1.818767  40 C  py        
+   456      1.818767  45 C  py              470      1.818767  46 C  py        
+    10      1.724591   3 C  s                24     -1.724591   4 C  s         
+   366     -1.721875  37 N  s               380      1.721875  38 N  s         
+
+ Vector  636  Occ=0.000000D+00  E= 1.930264D+00  Symmetry=b1u
+              MO Center= -8.9D-09,  2.2D-10,  1.3D-13, r^2= 4.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   309      0.313063  31 C  pz              323      0.313063  32 C  pz        
+   545      0.313063  53 C  pz              559      0.313063  54 C  pz        
+   281     -0.270327  29 C  pz              295     -0.270327  30 C  pz        
+   573     -0.270327  55 C  pz              587     -0.270327  56 C  pz        
+   235      0.245879  24 C  pz              249      0.245879  25 C  pz        
+
+ Vector  637  Occ=0.000000D+00  E= 1.933902D+00  Symmetry=b2g
+              MO Center=  9.9D-09,  4.5D-10, -3.9D-13, r^2= 4.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   309      0.308088  31 C  pz              323      0.308088  32 C  pz        
+   545     -0.308088  53 C  pz              559     -0.308088  54 C  pz        
+   281     -0.272430  29 C  pz              295     -0.272430  30 C  pz        
+   573      0.272430  55 C  pz              587      0.272430  56 C  pz        
+   235      0.254214  24 C  pz              249      0.254214  25 C  pz        
+
+ Vector  638  Occ=0.000000D+00  E= 1.935022D+00  Symmetry=b1g
+              MO Center=  2.4D-13,  8.5D-11, -1.1D-12, r^2= 3.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396      4.423949  39 C  py              410      4.423949  40 C  py        
+   456     -4.423949  45 C  py              470     -4.423949  46 C  py        
+   425     -2.746012  42 C  px              439      2.746012  43 C  px        
+   338     -2.132672  35 C  s               352      2.132672  36 C  s         
+   510      2.132672  49 C  s               524     -2.132672  50 C  s         
+
+ Vector  639  Occ=0.000000D+00  E= 1.939524D+00  Symmetry=b2u
+              MO Center=  3.6D-12,  2.6D-12,  2.3D-13, r^2= 3.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      4.733278  42 C  s               438     -4.733278  43 C  s         
+   366     -3.287095  37 N  s               380      3.287095  38 N  s         
+   482     -3.287095  47 N  s               496      3.287095  48 N  s         
+   339      3.230199  35 C  px              353     -3.230199  36 C  px        
+   511     -3.230199  49 C  px              525      3.230199  50 C  px        
+
+ Vector  640  Occ=0.000000D+00  E= 1.950916D+00  Symmetry=b1g
+              MO Center= -1.3D-11,  1.3D-09, -2.2D-13, r^2= 4.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   339      4.918926  35 C  px              353     -4.918926  36 C  px        
+   511      4.918926  49 C  px              525     -4.918926  50 C  px        
+   338     -3.608759  35 C  s               352      3.608759  36 C  s         
+   510      3.608759  49 C  s               524     -3.608759  50 C  s         
+   366     -3.462463  37 N  s               380      3.462463  38 N  s         
+
+ Vector  641  Occ=0.000000D+00  E= 1.952682D+00  Symmetry=b2u
+              MO Center=  3.2D-12, -2.2D-12, -1.3D-13, r^2= 8.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   178     -1.407269  20 N  py              192     -1.407269  21 N  py        
+   674     -1.407269  64 N  py              688     -1.407269  65 N  py        
+   278     -1.362584  29 C  s               292      1.362584  30 C  s         
+   570     -1.362584  55 C  s               584      1.362584  56 C  s         
+    10      1.347398   3 C  s                24     -1.347398   4 C  s         
+
+ Vector  642  Occ=0.000000D+00  E= 1.953606D+00  Symmetry=b1g
+              MO Center=  2.0D-10,  7.4D-11,  6.7D-13, r^2= 8.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   339      1.885380  35 C  px              353     -1.885380  36 C  px        
+   511      1.885380  49 C  px              525     -1.885380  50 C  px        
+   366     -1.481074  37 N  s               380      1.481074  38 N  s         
+   482      1.481074  47 N  s               496     -1.481074  48 N  s         
+    10      1.187383   3 C  s                24     -1.187383   4 C  s         
+
+ Vector  643  Occ=0.000000D+00  E= 1.963385D+00  Symmetry=ag
+              MO Center= -8.3D-12,  1.9D-12,  6.7D-12, r^2= 5.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      2.343701  28 N  s               598      2.343701  57 N  s         
+   308     -1.867411  31 C  py              322      1.867411  32 C  py        
+   366      1.869921  37 N  s               380      1.869921  38 N  s         
+   482      1.869921  47 N  s               496      1.869921  48 N  s         
+   544     -1.867411  53 C  py              558      1.867411  54 C  py        
+
+ Vector  644  Occ=0.000000D+00  E= 1.967545D+00  Symmetry=b3u
+              MO Center= -1.9D-11, -7.1D-12, -2.0D-11, r^2= 5.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      1.799166  11 N  s               764     -1.799166  74 N  s         
+   264     -1.679284  28 N  s               598      1.679284  57 N  s         
+   366     -1.632820  37 N  s               380     -1.632820  38 N  s         
+   482      1.632820  47 N  s               496      1.632820  48 N  s         
+   117      1.536060  14 C  px              131      1.536060  15 C  px        
+
+ Vector  645  Occ=0.000000D+00  E= 1.971202D+00  Symmetry=b1u
+              MO Center=  2.7D-08,  7.5D-10,  1.1D-12, r^2= 8.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      0.277459   7 C  pz               59      0.277459   8 C  pz        
+   809      0.277459  77 C  pz              823      0.277459  78 C  pz        
+    73     -0.272075   9 C  pz               87     -0.272075  10 C  pz        
+   781     -0.272075  75 C  pz              795     -0.272075  76 C  pz        
+   119      0.259314  14 C  pz              133      0.259314  15 C  pz        
+
+ Vector  646  Occ=0.000000D+00  E= 1.973185D+00  Symmetry=b3g
+              MO Center=  1.3D-09, -2.9D-10,  6.9D-12, r^2= 2.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   397      0.558639  39 C  pz              411     -0.558639  40 C  pz        
+   457      0.558639  45 C  pz              471     -0.558639  46 C  pz        
+   427     -0.431731  42 C  pz              441      0.431731  43 C  pz        
+   429     -0.396915  42 C  d -1            443     -0.396915  43 C  d -1      
+   369     -0.223705  37 N  pz              383      0.223705  38 N  pz        
+
+ Vector  647  Occ=0.000000D+00  E= 1.974366D+00  Symmetry=b2g
+              MO Center= -2.8D-08,  7.7D-10, -1.5D-12, r^2= 8.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      0.278450   7 C  pz               59      0.278450   8 C  pz        
+   809     -0.278450  77 C  pz              823     -0.278450  78 C  pz        
+    73     -0.267140   9 C  pz               87     -0.267140  10 C  pz        
+   781      0.267140  75 C  pz              795      0.267140  76 C  pz        
+   119      0.247899  14 C  pz              133      0.247899  15 C  pz        
+
+ Vector  648  Occ=0.000000D+00  E= 1.977985D+00  Symmetry=ag
+              MO Center=  4.9D-10,  2.3D-12, -5.8D-13, r^2= 6.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      2.527666  28 N  s               598      2.527666  57 N  s         
+    98      1.824513  11 N  s               764      1.824513  74 N  s         
+   233     -1.677220  24 C  px              247     -1.677220  25 C  px        
+   617      1.677220  60 C  px              631      1.677220  61 C  px        
+   306     -1.473261  31 C  s               320     -1.473261  32 C  s         
+
+ Vector  649  Occ=0.000000D+00  E= 1.982713D+00  Symmetry=b2u
+              MO Center=  8.5D-13, -5.5D-12, -6.2D-12, r^2= 4.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      8.317138  42 C  s               438     -8.317138  43 C  s         
+   394     -6.675756  39 C  s               408      6.675756  40 C  s         
+   454     -6.675756  45 C  s               468      6.675756  46 C  s         
+   395     -5.343258  39 C  px              409      5.343258  40 C  px        
+   455      5.343258  45 C  px              469     -5.343258  46 C  px        
+
+ Vector  650  Occ=0.000000D+00  E= 1.984430D+00  Symmetry=b3u
+              MO Center= -7.3D-12,  2.2D-11,  1.6D-12, r^2= 5.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      3.253318  28 N  s               598     -3.253318  57 N  s         
+   308     -1.875863  31 C  py              322      1.875863  32 C  py        
+   544      1.875863  53 C  py              558     -1.875863  54 C  py        
+    98      1.609180  11 N  s               764     -1.609180  74 N  s         
+   233     -1.466329  24 C  px              247     -1.466329  25 C  px        
+
+ Vector  651  Occ=0.000000D+00  E= 1.984589D+00  Symmetry=au
+              MO Center= -4.6D-10, -1.0D-09,  7.3D-14, r^2= 7.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   119      0.308470  14 C  pz              133     -0.308470  15 C  pz        
+   735     -0.308470  70 C  pz              749      0.308470  71 C  pz        
+    77      0.279663   9 C  d  1             91     -0.279663  10 C  d  1      
+   785      0.279663  75 C  d  1            799     -0.279663  76 C  d  1      
+    73     -0.239543   9 C  pz               87      0.239543  10 C  pz        
+
+ Vector  652  Occ=0.000000D+00  E= 1.987516D+00  Symmetry=b3g
+              MO Center=  5.2D-10, -7.6D-10,  1.7D-11, r^2= 5.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   397      0.385977  39 C  pz              411     -0.385977  40 C  pz        
+   457      0.385977  45 C  pz              471     -0.385977  46 C  pz        
+   427     -0.300352  42 C  pz              441      0.300352  43 C  pz        
+   429     -0.279604  42 C  d -1            443     -0.279604  43 C  d -1      
+   119      0.264227  14 C  pz              133     -0.264227  15 C  pz        
+
+ Vector  653  Occ=0.000000D+00  E= 1.989004D+00  Symmetry=b1g
+              MO Center=  4.7D-11,  5.4D-12,  2.1D-12, r^2= 6.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      1.421932   3 C  s                24     -1.421932   4 C  s         
+   838     -1.421932  81 C  s               852      1.421932  82 C  s         
+   338     -1.278470  35 C  s               352      1.278470  36 C  s         
+   510      1.278470  49 C  s               524     -1.278470  50 C  s         
+   366      1.173361  37 N  s               380     -1.173361  38 N  s         
+
+ Vector  654  Occ=0.000000D+00  E= 1.989448D+00  Symmetry=b2u
+              MO Center=  7.8D-11,  5.5D-11, -7.5D-12, r^2= 4.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424     -7.188224  42 C  s               438      7.188224  43 C  s         
+   394      6.949799  39 C  s               408     -6.949799  40 C  s         
+   454      6.949799  45 C  s               468     -6.949799  46 C  s         
+   426     -4.617443  42 C  py              440     -4.617443  43 C  py        
+   395      4.117081  39 C  px              409     -4.117081  40 C  px        
+
+ Vector  655  Occ=0.000000D+00  E= 2.007564D+00  Symmetry=b2u
+              MO Center= -5.8D-12,  2.4D-11, -5.2D-12, r^2= 8.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   394     -2.307382  39 C  s               408      2.307382  40 C  s         
+   454     -2.307382  45 C  s               468      2.307382  46 C  s         
+   278      2.195609  29 C  s               292     -2.195609  30 C  s         
+   570      2.195609  55 C  s               584     -2.195609  56 C  s         
+   424      2.133326  42 C  s               438     -2.133326  43 C  s         
+
+ Vector  656  Occ=0.000000D+00  E= 2.011087D+00  Symmetry=b1g
+              MO Center= -3.5D-10,  6.9D-11, -1.4D-12, r^2= 8.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      2.110134  29 C  s               292     -2.110134  30 C  s         
+   570     -2.110134  55 C  s               584      2.110134  56 C  s         
+   308      1.768182  31 C  py              322      1.768182  32 C  py        
+   544     -1.768182  53 C  py              558     -1.768182  54 C  py        
+    10     -1.755460   3 C  s                24      1.755460   4 C  s         
+
+ Vector  657  Occ=0.000000D+00  E= 2.033199D+00  Symmetry=b1u
+              MO Center= -1.6D-08,  1.2D-09, -3.5D-11, r^2= 5.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   429      0.258775  42 C  d -1            443     -0.258775  43 C  d -1      
+   235     -0.230827  24 C  pz              249     -0.230827  25 C  pz        
+   619     -0.230827  60 C  pz              633     -0.230827  61 C  pz        
+   285      0.227087  29 C  d  1            299      0.227087  30 C  d  1      
+   577     -0.227087  55 C  d  1            591     -0.227087  56 C  d  1      
+
+ Vector  658  Occ=0.000000D+00  E= 2.035084D+00  Symmetry=ag
+              MO Center=  1.4D-10,  2.5D-11,  4.1D-11, r^2= 2.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   366      1.348462  37 N  s               380      1.348462  38 N  s         
+   482      1.348462  47 N  s               496      1.348462  48 N  s         
+   264      1.292179  28 N  s               598      1.292179  57 N  s         
+   308     -1.160136  31 C  py              322      1.160136  32 C  py        
+   544     -1.160136  53 C  py              558      1.160136  54 C  py        
+
+ Vector  659  Occ=0.000000D+00  E= 2.039287D+00  Symmetry=b3u
+              MO Center=  4.8D-08, -1.7D-09,  2.9D-11, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      1.728793  11 N  s               764     -1.728793  74 N  s         
+    71      1.392479   9 C  px               85      1.392479  10 C  px        
+   779      1.392479  75 C  px              793      1.392479  76 C  px        
+   117      1.343802  14 C  px              131      1.343802  15 C  px        
+   733      1.343802  70 C  px              747      1.343802  71 C  px        
+
+ Vector  660  Occ=0.000000D+00  E= 2.040773D+00  Symmetry=b2g
+              MO Center=  1.8D-08,  1.7D-09, -2.7D-11, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   105      0.233556  11 N  d  1            771      0.233556  74 N  d  1      
+   181      0.224269  20 N  d -1            195     -0.224269  21 N  d -1      
+   677     -0.224269  64 N  d -1            691      0.224269  65 N  d -1      
+   235      0.220578  24 C  pz              249      0.220578  25 C  pz        
+   285     -0.219664  29 C  d  1            299     -0.219664  30 C  d  1      
+
+ Vector  661  Occ=0.000000D+00  E= 2.040787D+00  Symmetry=ag
+              MO Center= -5.1D-08, -1.4D-10, -8.4D-12, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      1.458607  11 N  s               764      1.458607  74 N  s         
+   117      1.367904  14 C  px              131      1.367904  15 C  px        
+   733     -1.367904  70 C  px              747     -1.367904  71 C  px        
+    71      1.266175   9 C  px               85      1.266175  10 C  px        
+   779     -1.266175  75 C  px              793     -1.266175  76 C  px        
+
+ Vector  662  Occ=0.000000D+00  E= 2.056885D+00  Symmetry=b3u
+              MO Center=  4.5D-08, -4.2D-10,  2.1D-13, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      1.600113  11 N  s               764     -1.600113  74 N  s         
+   264     -1.432076  28 N  s               598      1.432076  57 N  s         
+    42     -1.075385   7 C  s                56     -1.075385   8 C  s         
+   806      1.075385  77 C  s               820      1.075385  78 C  s         
+   177     -0.797912  20 N  px              191     -0.797912  21 N  px        
+
+ Vector  663  Occ=0.000000D+00  E= 2.058729D+00  Symmetry=b3g
+              MO Center= -4.8D-11, -1.1D-09,  2.5D-13, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   285     -0.263084  29 C  d  1            299      0.263084  30 C  d  1      
+   577      0.263084  55 C  d  1            591     -0.263084  56 C  d  1      
+   235      0.256801  24 C  pz              249     -0.256801  25 C  pz        
+   619      0.256801  60 C  pz              633     -0.256801  61 C  pz        
+   209     -0.216751  22 C  d -1            223     -0.216751  23 C  d -1      
+
+ Vector  664  Occ=0.000000D+00  E= 2.058732D+00  Symmetry=ag
+              MO Center= -2.0D-08,  6.6D-10, -2.1D-12, r^2= 5.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      1.474198  28 N  s               598      1.474198  57 N  s         
+    98     -1.189899  11 N  s               764     -1.189899  74 N  s         
+   306     -0.884635  31 C  s               320     -0.884635  32 C  s         
+   542     -0.884635  53 C  s               556     -0.884635  54 C  s         
+   232     -0.771847  24 C  s               246     -0.771847  25 C  s         
+
+ Vector  665  Occ=0.000000D+00  E= 2.059142D+00  Symmetry=au
+              MO Center= -4.2D-10, -1.4D-09, -5.0D-14, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   285     -0.264700  29 C  d  1            299      0.264700  30 C  d  1      
+   577     -0.264700  55 C  d  1            591      0.264700  56 C  d  1      
+   235      0.258774  24 C  pz              249     -0.258774  25 C  pz        
+   619     -0.258774  60 C  pz              633      0.258774  61 C  pz        
+   209     -0.217741  22 C  d -1            223     -0.217741  23 C  d -1      
+
+ Vector  666  Occ=0.000000D+00  E= 2.059237D+00  Symmetry=b1u
+              MO Center=  1.1D-09,  5.0D-10,  1.9D-12, r^2= 3.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   429      0.376650  42 C  d -1            443     -0.376650  43 C  d -1      
+   427      0.249973  42 C  pz              441      0.249973  43 C  pz        
+   271     -0.215077  28 N  d  1            605      0.215077  57 N  d  1      
+   267      0.212129  28 N  pz              601      0.212129  57 N  pz        
+   283      0.205033  29 C  d -1            297     -0.205033  30 C  d -1      
+
+ Vector  667  Occ=0.000000D+00  E= 2.061078D+00  Symmetry=b2u
+              MO Center=  1.1D-11,  9.6D-12, -3.6D-12, r^2= 6.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      4.737999  42 C  s               438     -4.737999  43 C  s         
+   395     -3.305299  39 C  px              409      3.305299  40 C  px        
+   455      3.305299  45 C  px              469     -3.305299  46 C  px        
+   394     -3.177046  39 C  s               408      3.177046  40 C  s         
+   454     -3.177046  45 C  s               468      3.177046  46 C  s         
+
+ Vector  668  Occ=0.000000D+00  E= 2.061705D+00  Symmetry=b3u
+              MO Center= -2.3D-12,  2.5D-12, -9.8D-12, r^2= 5.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   176      1.085883  20 N  s               190      1.085883  21 N  s         
+   233      1.082507  24 C  px              247      1.082507  25 C  px        
+   617      1.082507  60 C  px              631      1.082507  61 C  px        
+   672     -1.085883  64 N  s               686     -1.085883  65 N  s         
+   204      0.975119  22 C  s               218      0.975119  23 C  s         
+
+ Vector  669  Occ=0.000000D+00  E= 2.065394D+00  Symmetry=b1g
+              MO Center= -1.0D-09,  1.5D-09,  1.4D-12, r^2= 6.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   339      3.112125  35 C  px              353     -3.112125  36 C  px        
+   511      3.112125  49 C  px              525     -3.112125  50 C  px        
+   307      2.683052  31 C  px              321     -2.683052  32 C  px        
+   543      2.683052  53 C  px              557     -2.683052  54 C  px        
+   338     -2.633153  35 C  s               352      2.633153  36 C  s         
+
+ Vector  670  Occ=0.000000D+00  E= 2.073081D+00  Symmetry=ag
+              MO Center= -1.2D-08,  1.5D-10, -2.7D-13, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      1.368260  11 N  s               764      1.368260  74 N  s         
+   204      1.136617  22 C  s               218      1.136617  23 C  s         
+   644      1.136617  62 C  s               658      1.136617  63 C  s         
+    42     -1.060834   7 C  s                56     -1.060834   8 C  s         
+   806     -1.060834  77 C  s               820     -1.060834  78 C  s         
+
+ Vector  671  Occ=0.000000D+00  E= 2.081684D+00  Symmetry=b2u
+              MO Center= -3.3D-12, -7.8D-10, -5.9D-13, r^2= 1.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424     -5.099675  42 C  s               438      5.099675  43 C  s         
+   394      4.758381  39 C  s               408     -4.758381  40 C  s         
+   454      4.758381  45 C  s               468     -4.758381  46 C  s         
+   426     -3.605854  42 C  py              440     -3.605854  43 C  py        
+   395      3.381395  39 C  px              409     -3.381395  40 C  px        
+
+ Vector  672  Occ=0.000000D+00  E= 2.092281D+00  Symmetry=ag
+              MO Center=  3.9D-10, -1.3D-10, -2.7D-14, r^2= 9.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      1.448302  16 C  s               158      1.448302  17 C  s         
+   704      1.448302  68 C  s               718      1.448302  69 C  s         
+   118      1.086681  14 C  py              132     -1.086681  15 C  py        
+   734      1.086681  70 C  py              748     -1.086681  71 C  py        
+   278      1.045844  29 C  s               292      1.045844  30 C  s         
+
+ Vector  673  Occ=0.000000D+00  E= 2.092663D+00  Symmetry=b3u
+              MO Center= -1.1D-08,  6.7D-13, -1.4D-11, r^2= 9.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      1.443585  16 C  s               158      1.443585  17 C  s         
+   704     -1.443585  68 C  s               718     -1.443585  69 C  s         
+   118      1.140582  14 C  py              132     -1.140582  15 C  py        
+   734     -1.140582  70 C  py              748      1.140582  71 C  py        
+   117     -1.034669  14 C  px              131     -1.034669  15 C  px        
+
+ Vector  674  Occ=0.000000D+00  E= 2.097955D+00  Symmetry=b3u
+              MO Center=  3.5D-08,  6.7D-09, -3.8D-11, r^2= 3.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   176      0.724229  20 N  s               190      0.724229  21 N  s         
+   672     -0.724229  64 N  s               686     -0.724229  65 N  s         
+   204      0.659502  22 C  s               218      0.659502  23 C  s         
+   644     -0.659502  62 C  s               658     -0.659502  63 C  s         
+   338     -0.626898  35 C  s               352     -0.626898  36 C  s         
+
+ Vector  675  Occ=0.000000D+00  E= 2.100718D+00  Symmetry=b1g
+              MO Center= -1.5D-12, -6.7D-09,  3.9D-12, r^2= 4.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306     -2.879459  31 C  s               320      2.879459  32 C  s         
+   542      2.879459  53 C  s               556     -2.879459  54 C  s         
+   278      2.633673  29 C  s               292     -2.633673  30 C  s         
+   570     -2.633673  55 C  s               584      2.633673  56 C  s         
+   339     -2.570787  35 C  px              353      2.570787  36 C  px        
+
+ Vector  676  Occ=0.000000D+00  E= 2.101426D+00  Symmetry=ag
+              MO Center= -2.8D-08, -2.6D-10, -1.1D-12, r^2= 3.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338      1.268209  35 C  s               352      1.268209  36 C  s         
+   510      1.268209  49 C  s               524      1.268209  50 C  s         
+    98      0.853612  11 N  s               764      0.853612  74 N  s         
+   278      0.793841  29 C  s               292      0.793841  30 C  s         
+   570      0.793841  55 C  s               584      0.793841  56 C  s         
+
+ Vector  677  Occ=0.000000D+00  E= 2.104867D+00  Symmetry=b2u
+              MO Center= -2.6D-11, -4.8D-10,  7.9D-13, r^2= 5.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306     -2.597005  31 C  s               320      2.597005  32 C  s         
+   542     -2.597005  53 C  s               556      2.597005  54 C  s         
+   278      2.570762  29 C  s               292     -2.570762  30 C  s         
+   570      2.570762  55 C  s               584     -2.570762  56 C  s         
+   424      2.383867  42 C  s               438     -2.383867  43 C  s         
+
+ Vector  678  Occ=0.000000D+00  E= 2.106712D+00  Symmetry=b2g
+              MO Center=  6.1D-08,  4.2D-09, -3.9D-13, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   105      0.220351  11 N  d  1            771      0.220351  74 N  d  1      
+    77      0.219141   9 C  d  1             91      0.219141  10 C  d  1      
+   183     -0.218210  20 N  d  1            197     -0.218210  21 N  d  1      
+   679     -0.218210  64 N  d  1            693     -0.218210  65 N  d  1      
+   785      0.219141  75 C  d  1            799      0.219141  76 C  d  1      
+
+ Vector  679  Occ=0.000000D+00  E= 2.108439D+00  Symmetry=b1u
+              MO Center= -6.5D-08,  4.3D-09,  5.8D-13, r^2= 7.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   183     -0.225851  20 N  d  1            197     -0.225851  21 N  d  1      
+   679      0.225851  64 N  d  1            693      0.225851  65 N  d  1      
+   105      0.214118  11 N  d  1            771     -0.214118  74 N  d  1      
+   149     -0.209787  16 C  d -1            163      0.209787  17 C  d -1      
+   709     -0.209786  68 C  d -1            723      0.209786  69 C  d -1      
+
+ Vector  680  Occ=0.000000D+00  E= 2.111291D+00  Symmetry=b3u
+              MO Center=  1.8D-09,  5.1D-12, -9.8D-12, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      1.532929  11 N  s               764     -1.532929  74 N  s         
+   264      1.313025  28 N  s               598     -1.313025  57 N  s         
+   279     -0.950875  29 C  px              293     -0.950875  30 C  px        
+   571     -0.950875  55 C  px              585     -0.950875  56 C  px        
+   117      0.883369  14 C  px              131      0.883369  15 C  px        
+
+ Vector  681  Occ=0.000000D+00  E= 2.123462D+00  Symmetry=b3g
+              MO Center=  4.7D-12, -4.5D-09,  6.4D-14, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   103      0.315697  11 N  d -1            769      0.315697  74 N  d -1      
+    17      0.265294   3 C  d  1             31     -0.265294   4 C  d  1      
+   845     -0.265294  81 C  d  1            859      0.265294  82 C  d  1      
+    75     -0.244041   9 C  d -1             89     -0.244041  10 C  d -1      
+   783     -0.244041  75 C  d -1            797     -0.244041  76 C  d -1      
+
+ Vector  682  Occ=0.000000D+00  E= 2.123697D+00  Symmetry=au
+              MO Center= -1.0D-11, -4.4D-09,  3.9D-14, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   103      0.315876  11 N  d -1            769     -0.315876  74 N  d -1      
+    17      0.265152   3 C  d  1             31     -0.265152   4 C  d  1      
+   845      0.265152  81 C  d  1            859     -0.265152  82 C  d  1      
+    75     -0.243716   9 C  d -1             89     -0.243716  10 C  d -1      
+   783      0.243716  75 C  d -1            797      0.243716  76 C  d -1      
+
+ Vector  683  Occ=0.000000D+00  E= 2.126676D+00  Symmetry=ag
+              MO Center= -8.3D-09,  1.3D-09, -8.7D-13, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      1.203899  28 N  s               598      1.203899  57 N  s         
+    98      1.168637  11 N  s               764      1.168637  74 N  s         
+   424     -1.072271  42 C  s               438     -1.072271  43 C  s         
+   117      0.963448  14 C  px              131      0.963448  15 C  px        
+   733     -0.963448  70 C  px              747     -0.963448  71 C  px        
+
+ Vector  684  Occ=0.000000D+00  E= 2.143076D+00  Symmetry=b2g
+              MO Center= -1.5D-10,  2.7D-10, -1.9D-12, r^2= 2.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   313      0.290831  31 C  d  1            327      0.290831  32 C  d  1      
+   549      0.290831  53 C  d  1            563      0.290831  54 C  d  1      
+   371     -0.271262  37 N  d -1            385      0.271262  38 N  d -1      
+   487      0.271262  47 N  d -1            501     -0.271262  48 N  d -1      
+   283     -0.235258  29 C  d -1            297      0.235258  30 C  d -1      
+
+ Vector  685  Occ=0.000000D+00  E= 2.160426D+00  Symmetry=b1g
+              MO Center= -6.5D-11,  6.0D-10, -5.6D-13, r^2= 4.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396      1.447564  39 C  py              410      1.447564  40 C  py        
+   456     -1.447564  45 C  py              470     -1.447564  46 C  py        
+   340     -1.039134  35 C  py              354     -1.039134  36 C  py        
+   512      1.039134  49 C  py              526      1.039134  50 C  py        
+   425     -0.950820  42 C  px              439      0.950820  43 C  px        
+
+ Vector  686  Occ=0.000000D+00  E= 2.167094D+00  Symmetry=b3u
+              MO Center=  1.9D-09,  2.8D-12, -6.8D-12, r^2= 2.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   366      1.721330  37 N  s               380      1.721330  38 N  s         
+   482     -1.721330  47 N  s               496     -1.721330  48 N  s         
+   264      1.235251  28 N  s               598     -1.235251  57 N  s         
+   338     -1.180125  35 C  s               352     -1.180125  36 C  s         
+   510      1.180125  49 C  s               524      1.180125  50 C  s         
+
+ Vector  687  Occ=0.000000D+00  E= 2.174430D+00  Symmetry=b2u
+              MO Center= -6.4D-08,  1.3D-09,  2.8D-14, r^2= 6.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      1.415655  42 C  s               438     -1.415655  43 C  s         
+   395     -1.035860  39 C  px              409      1.035860  40 C  px        
+   455      1.035860  45 C  px              469     -1.035860  46 C  px        
+   366     -0.862734  37 N  s               380      0.862734  38 N  s         
+   482     -0.862734  47 N  s               496      0.862734  48 N  s         
+
+ Vector  688  Occ=0.000000D+00  E= 2.177732D+00  Symmetry=b1g
+              MO Center=  7.0D-08,  1.9D-09, -8.6D-13, r^2= 4.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   366      1.199658  37 N  s               380     -1.199658  38 N  s         
+   482     -1.199658  47 N  s               496      1.199658  48 N  s         
+   278      1.090613  29 C  s               292     -1.090613  30 C  s         
+   570     -1.090613  55 C  s               584      1.090613  56 C  s         
+   306     -1.053860  31 C  s               320      1.053860  32 C  s         
+
+ Vector  689  Occ=0.000000D+00  E= 2.185736D+00  Symmetry=b2u
+              MO Center=  2.6D-07, -9.3D-10,  9.1D-13, r^2= 8.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306     -1.472488  31 C  s               320      1.472488  32 C  s         
+   542     -1.472488  53 C  s               556      1.472488  54 C  s         
+   278      1.362428  29 C  s               292     -1.362428  30 C  s         
+   570      1.362428  55 C  s               584     -1.362428  56 C  s         
+   339     -1.310780  35 C  px              353      1.310780  36 C  px        
+
+ Vector  690  Occ=0.000000D+00  E= 2.186680D+00  Symmetry=b1g
+              MO Center= -2.7D-07,  6.5D-09, -2.4D-13, r^2= 8.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   339      0.820659  35 C  px              353     -0.820659  36 C  px        
+   511      0.820659  49 C  px              525     -0.820659  50 C  px        
+   306      0.816497  31 C  s               320     -0.816497  32 C  s         
+   542     -0.816497  53 C  s               556      0.816497  54 C  s         
+    10      0.796597   3 C  s                24     -0.796597   4 C  s         
+
+ Vector  691  Occ=0.000000D+00  E= 2.187911D+00  Symmetry=b3u
+              MO Center= -9.6D-08, -9.7D-09,  2.4D-12, r^2= 8.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   233      1.033339  24 C  px              247      1.033339  25 C  px        
+   617      1.033339  60 C  px              631      1.033339  61 C  px        
+   176      0.833982  20 N  s               190      0.833982  21 N  s         
+   672     -0.833982  64 N  s               686     -0.833982  65 N  s         
+   178     -0.635044  20 N  py              192      0.635044  21 N  py        
+
+ Vector  692  Occ=0.000000D+00  E= 2.191443D+00  Symmetry=ag
+              MO Center=  9.3D-08, -2.4D-09, -1.7D-12, r^2= 8.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   233      0.956714  24 C  px              247      0.956714  25 C  px        
+   617     -0.956714  60 C  px              631     -0.956714  61 C  px        
+   176      0.928461  20 N  s               190      0.928461  21 N  s         
+   672      0.928461  64 N  s               686      0.928461  65 N  s         
+   178     -0.702155  20 N  py              192      0.702155  21 N  py        
+
+ Vector  693  Occ=0.000000D+00  E= 2.192749D+00  Symmetry=b3g
+              MO Center= -2.5D-08,  8.9D-11, -1.6D-12, r^2= 3.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   269      0.262715  28 N  d -1            603      0.262715  57 N  d -1      
+   283     -0.234733  29 C  d -1            297     -0.234733  30 C  d -1      
+   575     -0.234733  55 C  d -1            589     -0.234733  56 C  d -1      
+   345     -0.185437  35 C  d  1            359      0.185437  36 C  d  1      
+   429     -0.184680  42 C  d -1            443     -0.184680  43 C  d -1      
+
+ Vector  694  Occ=0.000000D+00  E= 2.196466D+00  Symmetry=au
+              MO Center=  2.5D-08, -4.5D-10, -2.6D-12, r^2= 3.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   269      0.285744  28 N  d -1            603     -0.285744  57 N  d -1      
+   343      0.238725  35 C  d -1            357      0.238725  36 C  d -1      
+   515     -0.238725  49 C  d -1            529     -0.238725  50 C  d -1      
+   283     -0.219330  29 C  d -1            297     -0.219330  30 C  d -1      
+   575      0.219330  55 C  d -1            589      0.219330  56 C  d -1      
+
+ Vector  695  Occ=0.000000D+00  E= 2.197590D+00  Symmetry=b1u
+              MO Center=  1.4D-09, -6.6D-10,  1.9D-12, r^2= 2.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   313      0.335778  31 C  d  1            327      0.335778  32 C  d  1      
+   549     -0.335778  53 C  d  1            563     -0.335778  54 C  d  1      
+   429      0.224407  42 C  d -1            443     -0.224407  43 C  d -1      
+   373     -0.174697  37 N  d  1            387     -0.174697  38 N  d  1      
+   489      0.174697  47 N  d  1            503      0.174697  48 N  d  1      
+
+ Vector  696  Occ=0.000000D+00  E= 2.225670D+00  Symmetry=b1g
+              MO Center= -6.2D-10,  1.5D-09,  2.1D-12, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   178      1.359646  20 N  py              192      1.359646  21 N  py        
+   233     -1.354441  24 C  px              247      1.354441  25 C  px        
+   617     -1.354441  60 C  px              631      1.354441  61 C  px        
+   674     -1.359646  64 N  py              688     -1.359646  65 N  py        
+   176     -0.984000  20 N  s               190      0.984000  21 N  s         
+
+ Vector  697  Occ=0.000000D+00  E= 2.225687D+00  Symmetry=b2u
+              MO Center= -1.4D-09,  1.4D-09,  2.0D-12, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   233     -1.369433  24 C  px              247      1.369433  25 C  px        
+   617      1.369433  60 C  px              631     -1.369433  61 C  px        
+   178      1.351637  20 N  py              192      1.351637  21 N  py        
+   674      1.351637  64 N  py              688      1.351637  65 N  py        
+   176     -0.971088  20 N  s               190      0.971088  21 N  s         
+
+ Vector  698  Occ=0.000000D+00  E= 2.234807D+00  Symmetry=b3u
+              MO Center=  1.5D-07, -2.4D-09,  1.1D-11, r^2= 3.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   117      0.804166  14 C  px              131      0.804166  15 C  px        
+   733      0.804166  70 C  px              747      0.804166  71 C  px        
+   339     -0.689121  35 C  px              353     -0.689121  36 C  px        
+   511     -0.689121  49 C  px              525     -0.689121  50 C  px        
+   232      0.649182  24 C  s               246      0.649182  25 C  s         
+
+ Vector  699  Occ=0.000000D+00  E= 2.237822D+00  Symmetry=ag
+              MO Center= -1.5D-07, -5.4D-10,  6.5D-13, r^2= 4.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      2.165498  42 C  s               438      2.165498  43 C  s         
+   306     -0.997396  31 C  s               320     -0.997396  32 C  s         
+   542     -0.997396  53 C  s               556     -0.997396  54 C  s         
+   264     -0.958995  28 N  s               598     -0.958995  57 N  s         
+   307     -0.946246  31 C  px              321     -0.946246  32 C  px        
+
+ Vector  700  Occ=0.000000D+00  E= 2.265624D+00  Symmetry=b2g
+              MO Center= -6.3D-09, -6.1D-09,  1.1D-12, r^2= 8.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   121      0.267292  14 C  d -1            135     -0.267292  15 C  d -1      
+   737     -0.267292  70 C  d -1            751      0.267292  71 C  d -1      
+    49      0.247999   7 C  d  1             63      0.247999   8 C  d  1      
+   813      0.247999  77 C  d  1            827      0.247999  78 C  d  1      
+   237      0.232682  24 C  d -1            251     -0.232682  25 C  d -1      
+
+ Vector  701  Occ=0.000000D+00  E= 2.267257D+00  Symmetry=au
+              MO Center=  7.5D-10,  6.1D-09,  5.4D-13, r^2= 4.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   343      0.284446  35 C  d -1            357      0.284446  36 C  d -1      
+   515     -0.284446  49 C  d -1            529     -0.284446  50 C  d -1      
+   237      0.226380  24 C  d -1            251      0.226380  25 C  d -1      
+   621     -0.226380  60 C  d -1            635     -0.226380  61 C  d -1      
+   121      0.210830  14 C  d -1            135      0.210830  15 C  d -1      
+
+ Vector  702  Occ=0.000000D+00  E= 2.269773D+00  Symmetry=b2u
+              MO Center=  1.2D-10, -9.6D-11,  4.5D-14, r^2= 5.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      2.598831  29 C  s               292     -2.598831  30 C  s         
+   570      2.598831  55 C  s               584     -2.598831  56 C  s         
+   306     -2.231384  31 C  s               320      2.231384  32 C  s         
+   542     -2.231384  53 C  s               556      2.231384  54 C  s         
+   340     -1.288942  35 C  py              354     -1.288942  36 C  py        
+
+ Vector  703  Occ=0.000000D+00  E= 2.274406D+00  Symmetry=b1g
+              MO Center=  7.8D-10,  1.6D-09, -1.9D-12, r^2= 5.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      2.236477  29 C  s               292     -2.236477  30 C  s         
+   570     -2.236477  55 C  s               584      2.236477  56 C  s         
+   306     -1.878740  31 C  s               320      1.878740  32 C  s         
+   542      1.878740  53 C  s               556     -1.878740  54 C  s         
+    44      1.094460   7 C  py               58      1.094460   8 C  py        
+
+ Vector  704  Occ=0.000000D+00  E= 2.274858D+00  Symmetry=b1u
+              MO Center=  5.7D-09, -2.4D-09,  6.8D-13, r^2= 8.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      0.280559   7 C  d  1             63      0.280559   8 C  d  1      
+   813     -0.280559  77 C  d  1            827     -0.280559  78 C  d  1      
+   121      0.256103  14 C  d -1            135     -0.256103  15 C  d -1      
+   737      0.256103  70 C  d -1            751     -0.256103  71 C  d -1      
+   237      0.193412  24 C  d -1            251     -0.193412  25 C  d -1      
+
+ Vector  705  Occ=0.000000D+00  E= 2.278326D+00  Symmetry=b3g
+              MO Center= -6.8D-10,  2.6D-09, -1.2D-12, r^2= 5.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   121      0.247556  14 C  d -1            135      0.247556  15 C  d -1      
+   237      0.248370  24 C  d -1            251      0.248370  25 C  d -1      
+   621      0.248370  60 C  d -1            635      0.248370  61 C  d -1      
+   737      0.247556  70 C  d -1            751      0.247556  71 C  d -1      
+   343      0.236971  35 C  d -1            357      0.236971  36 C  d -1      
+
+ Vector  706  Occ=0.000000D+00  E= 2.283984D+00  Symmetry=b3u
+              MO Center= -4.9D-09, -5.8D-11, -9.7D-12, r^2= 2.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306      1.703484  31 C  s               320      1.703484  32 C  s         
+   542     -1.703484  53 C  s               556     -1.703484  54 C  s         
+   339      0.892115  35 C  px              353      0.892115  36 C  px        
+   511      0.892115  49 C  px              525      0.892115  50 C  px        
+   278     -0.822416  29 C  s               292     -0.822416  30 C  s         
+
+ Vector  707  Occ=0.000000D+00  E= 2.302349D+00  Symmetry=b3g
+              MO Center= -5.1D-09, -1.1D-10, -1.6D-14, r^2= 2.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   399      0.389190  39 C  d -1            413      0.389190  40 C  d -1      
+   459      0.389190  45 C  d -1            473      0.389190  46 C  d -1      
+   343      0.294757  35 C  d -1            357      0.294757  36 C  d -1      
+   515      0.294757  49 C  d -1            529      0.294757  50 C  d -1      
+   269      0.153261  28 N  d -1            603      0.153261  57 N  d -1      
+
+ Vector  708  Occ=0.000000D+00  E= 2.305250D+00  Symmetry=ag
+              MO Center=  1.2D-08,  2.6D-10,  3.6D-13, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      1.778184  42 C  s               438      1.778184  43 C  s         
+    70      1.387965   9 C  s                84      1.387965  10 C  s         
+   778      1.387965  75 C  s               792      1.387965  76 C  s         
+   306     -1.137597  31 C  s               320     -1.137597  32 C  s         
+   542     -1.137597  53 C  s               556     -1.137597  54 C  s         
+
+ Vector  709  Occ=0.000000D+00  E= 2.306653D+00  Symmetry=b3u
+              MO Center= -1.2D-09,  1.4D-10,  9.6D-13, r^2= 8.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      2.122426   9 C  s                84      2.122426  10 C  s         
+   778     -2.122426  75 C  s               792     -2.122426  76 C  s         
+   233      1.623091  24 C  px              247      1.623091  25 C  px        
+   617      1.623091  60 C  px              631      1.623091  61 C  px        
+   278     -1.581500  29 C  s               292     -1.581500  30 C  s         
+
+ Vector  710  Occ=0.000000D+00  E= 2.312471D+00  Symmetry=au
+              MO Center=  2.3D-09, -4.9D-10, -6.6D-13, r^2= 6.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   183      0.233926  20 N  d  1            197     -0.233926  21 N  d  1      
+   679      0.233926  64 N  d  1            693     -0.233926  65 N  d  1      
+   121     -0.205477  14 C  d -1            135     -0.205477  15 C  d -1      
+   737      0.205477  70 C  d -1            751      0.205477  71 C  d -1      
+   211      0.190104  22 C  d  1            225     -0.190104  23 C  d  1      
+
+ Vector  711  Occ=0.000000D+00  E= 2.313431D+00  Symmetry=ag
+              MO Center= -4.7D-09, -5.1D-10, -1.2D-12, r^2= 5.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      2.505481  29 C  s               292      2.505481  30 C  s         
+   570      2.505481  55 C  s               584      2.505481  56 C  s         
+    70     -2.269165   9 C  s                84     -2.269165  10 C  s         
+   778     -2.269165  75 C  s               792     -2.269165  76 C  s         
+   306     -1.778356  31 C  s               320     -1.778356  32 C  s         
+
+ Vector  712  Occ=0.000000D+00  E= 2.318154D+00  Symmetry=b2g
+              MO Center=  1.1D-07,  1.6D-09, -1.3D-10, r^2= 4.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   431      0.323403  42 C  d  1            445      0.323403  43 C  d  1      
+    49      0.259320   7 C  d  1             63      0.259320   8 C  d  1      
+   813      0.259320  77 C  d  1            827      0.259320  78 C  d  1      
+   313      0.222654  31 C  d  1            327      0.222654  32 C  d  1      
+   549      0.222654  53 C  d  1            563      0.222654  54 C  d  1      
+
+ Vector  713  Occ=0.000000D+00  E= 2.324939D+00  Symmetry=b3u
+              MO Center= -8.3D-10,  6.4D-10,  5.3D-11, r^2= 6.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      2.375017  29 C  s               292      2.375017  30 C  s         
+   570     -2.375017  55 C  s               584     -2.375017  56 C  s         
+    70     -1.932176   9 C  s                84     -1.932176  10 C  s         
+   778      1.932176  75 C  s               792      1.932176  76 C  s         
+   117     -1.408639  14 C  px              131     -1.408639  15 C  px        
+
+ Vector  714  Occ=0.000000D+00  E= 2.333216D+00  Symmetry=b3g
+              MO Center=  5.6D-09, -2.5D-10, -1.4D-12, r^2= 6.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   183      0.259956  20 N  d  1            197     -0.259956  21 N  d  1      
+   679     -0.259956  64 N  d  1            693      0.259956  65 N  d  1      
+   399     -0.247195  39 C  d -1            413     -0.247195  40 C  d -1      
+   459     -0.247195  45 C  d -1            473     -0.247195  46 C  d -1      
+   151      0.240587  16 C  d  1            165     -0.240587  17 C  d  1      
+
+ Vector  715  Occ=0.000000D+00  E= 2.336225D+00  Symmetry=b1u
+              MO Center= -7.0D-08, -1.9D-10, -8.8D-13, r^2= 9.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      0.350170   7 C  d  1             63      0.350170   8 C  d  1      
+   813     -0.350170  77 C  d  1            827     -0.350170  78 C  d  1      
+   105      0.247113  11 N  d  1            771     -0.247113  74 N  d  1      
+   237     -0.215965  24 C  d -1            251      0.215965  25 C  d -1      
+   621     -0.215965  60 C  d -1            635      0.215965  61 C  d -1      
+
+ Vector  716  Occ=0.000000D+00  E= 2.336533D+00  Symmetry=ag
+              MO Center=  7.5D-11,  5.4D-09, -2.2D-13, r^2= 4.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      1.463727  29 C  s               292      1.463727  30 C  s         
+   570      1.463727  55 C  s               584      1.463727  56 C  s         
+   308      1.178859  31 C  py              322     -1.178859  32 C  py        
+   544      1.178859  53 C  py              558     -1.178859  54 C  py        
+   264     -1.126462  28 N  s               598     -1.126462  57 N  s         
+
+ Vector  717  Occ=0.000000D+00  E= 2.340104D+00  Symmetry=b2g
+              MO Center=  7.9D-09,  1.6D-09, -4.4D-13, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   151      0.228874  16 C  d  1            165      0.228874  17 C  d  1      
+   711      0.228874  68 C  d  1            725      0.228874  69 C  d  1      
+   271      0.219440  28 N  d  1            605      0.219440  57 N  d  1      
+    49     -0.200272   7 C  d  1             63     -0.200272   8 C  d  1      
+   813     -0.200272  77 C  d  1            827     -0.200272  78 C  d  1      
+
+ Vector  718  Occ=0.000000D+00  E= 2.342068D+00  Symmetry=b1u
+              MO Center= -9.9D-08,  1.2D-09, -7.6D-13, r^2= 7.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   211      0.314548  22 C  d  1            225      0.314548  23 C  d  1      
+   651     -0.314548  62 C  d  1            665     -0.314548  63 C  d  1      
+   151      0.307269  16 C  d  1            165      0.307269  17 C  d  1      
+   711     -0.307269  68 C  d  1            725     -0.307269  69 C  d  1      
+   183      0.282757  20 N  d  1            197      0.282757  21 N  d  1      
+
+ Vector  719  Occ=0.000000D+00  E= 2.343520D+00  Symmetry=b2g
+              MO Center=  8.0D-08,  4.1D-10, -1.9D-12, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   211      0.264888  22 C  d  1            225      0.264888  23 C  d  1      
+   651      0.264888  62 C  d  1            665      0.264888  63 C  d  1      
+   105      0.226883  11 N  d  1            771      0.226883  74 N  d  1      
+   151      0.218993  16 C  d  1            165      0.218993  17 C  d  1      
+   711      0.218993  68 C  d  1            725      0.218993  69 C  d  1      
+
+ Vector  720  Occ=0.000000D+00  E= 2.345034D+00  Symmetry=b2u
+              MO Center= -1.7D-10, -2.7D-09,  8.3D-13, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278     -2.331998  29 C  s               292      2.331998  30 C  s         
+   570     -2.331998  55 C  s               584      2.331998  56 C  s         
+    70      2.307470   9 C  s                84     -2.307470  10 C  s         
+   778      2.307470  75 C  s               792     -2.307470  76 C  s         
+   117      1.320240  14 C  px              131     -1.320240  15 C  px        
+
+ Vector  721  Occ=0.000000D+00  E= 2.345194D+00  Symmetry=b1g
+              MO Center=  6.5D-11, -1.6D-10,  7.3D-14, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      2.645582  29 C  s               292     -2.645582  30 C  s         
+   570     -2.645582  55 C  s               584      2.645582  56 C  s         
+    70     -2.389815   9 C  s                84      2.389815  10 C  s         
+   778      2.389815  75 C  s               792     -2.389815  76 C  s         
+   233     -1.377861  24 C  px              247      1.377861  25 C  px        
+
+ Vector  722  Occ=0.000000D+00  E= 2.356263D+00  Symmetry=b2u
+              MO Center=  1.0D-10, -4.1D-09, -5.1D-13, r^2= 7.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      3.341375   9 C  s                84     -3.341375  10 C  s         
+   778      3.341375  75 C  s               792     -3.341375  76 C  s         
+    44      2.248965   7 C  py               58      2.248965   8 C  py        
+   808      2.248965  77 C  py              822      2.248965  78 C  py        
+    72      1.338223   9 C  py               86      1.338223  10 C  py        
+
+ Vector  723  Occ=0.000000D+00  E= 2.357784D+00  Symmetry=b1g
+              MO Center=  2.6D-09,  1.1D-09, -3.5D-11, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      3.360825   9 C  s                84     -3.360825  10 C  s         
+   778     -3.360825  75 C  s               792      3.360825  76 C  s         
+    44      2.224570   7 C  py               58      2.224570   8 C  py        
+   808     -2.224570  77 C  py              822     -2.224570  78 C  py        
+   339      1.394897  35 C  px              353     -1.394897  36 C  px        
+
+ Vector  724  Occ=0.000000D+00  E= 2.358438D+00  Symmetry=au
+              MO Center= -2.2D-09, -3.2D-09,  3.5D-11, r^2= 6.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   151      0.249380  16 C  d  1            165     -0.249380  17 C  d  1      
+   711      0.249380  68 C  d  1            725     -0.249380  69 C  d  1      
+   103     -0.215040  11 N  d -1            769      0.215040  74 N  d -1      
+   211      0.189670  22 C  d  1            225     -0.189670  23 C  d  1      
+   651      0.189670  62 C  d  1            665     -0.189670  63 C  d  1      
+
+ Vector  725  Occ=0.000000D+00  E= 2.369964D+00  Symmetry=ag
+              MO Center=  9.6D-10, -2.7D-10,  4.4D-13, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      1.680762   9 C  s                84      1.680762  10 C  s         
+   778      1.680762  75 C  s               792      1.680762  76 C  s         
+   278      1.665014  29 C  s               292      1.665014  30 C  s         
+   570      1.665014  55 C  s               584      1.665014  56 C  s         
+    71      1.172707   9 C  px               85      1.172707  10 C  px        
+
+ Vector  726  Occ=0.000000D+00  E= 2.370204D+00  Symmetry=b3u
+              MO Center= -1.4D-09, -2.4D-09,  3.6D-12, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      1.674402   9 C  s                84      1.674402  10 C  s         
+   278      1.674101  29 C  s               292      1.674101  30 C  s         
+   570     -1.674101  55 C  s               584     -1.674101  56 C  s         
+   778     -1.674402  75 C  s               792     -1.674402  76 C  s         
+    71      1.170703   9 C  px               85      1.170703  10 C  px        
+
+ Vector  727  Occ=0.000000D+00  E= 2.377632D+00  Symmetry=b3g
+              MO Center= -4.2D-09, -8.3D-11, -5.0D-13, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.403740   3 C  d -1             29      0.403740   4 C  d -1      
+   843      0.403740  81 C  d -1            857      0.403740  82 C  d -1      
+   103      0.338255  11 N  d -1            769      0.338255  74 N  d -1      
+    47      0.209787   7 C  d -1             61      0.209787   8 C  d -1      
+   811      0.209787  77 C  d -1            825      0.209787  78 C  d -1      
+
+ Vector  728  Occ=0.000000D+00  E= 2.381312D+00  Symmetry=au
+              MO Center=  4.4D-09,  3.2D-09, -2.4D-13, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.384371   3 C  d -1             29      0.384371   4 C  d -1      
+   843     -0.384371  81 C  d -1            857     -0.384371  82 C  d -1      
+   103      0.298169  11 N  d -1            769     -0.298169  74 N  d -1      
+   211      0.228527  22 C  d  1            225     -0.228527  23 C  d  1      
+   651      0.228527  62 C  d  1            665     -0.228527  63 C  d  1      
+
+ Vector  729  Occ=0.000000D+00  E= 2.385060D+00  Symmetry=b3u
+              MO Center=  1.3D-09, -2.2D-10,  6.0D-13, r^2= 8.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      2.034416   9 C  s                84      2.034416  10 C  s         
+   778     -2.034416  75 C  s               792     -2.034416  76 C  s         
+   278      1.450981  29 C  s               292      1.450981  30 C  s         
+   570     -1.450981  55 C  s               584     -1.450981  56 C  s         
+    44      1.129013   7 C  py               58     -1.129013   8 C  py        
+
+ Vector  730  Occ=0.000000D+00  E= 2.385211D+00  Symmetry=ag
+              MO Center=  4.8D-09,  2.2D-10,  1.5D-12, r^2= 8.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      2.026823   9 C  s                84      2.026823  10 C  s         
+   778      2.026823  75 C  s               792      2.026823  76 C  s         
+   278      1.431972  29 C  s               292      1.431972  30 C  s         
+   570      1.431972  55 C  s               584      1.431972  56 C  s         
+   144     -1.136951  16 C  s               158     -1.136951  17 C  s         
+
+ Vector  731  Occ=0.000000D+00  E= 2.389795D+00  Symmetry=b2g
+              MO Center= -8.0D-10,  2.8D-10, -4.1D-13, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   373      0.418893  37 N  d  1            387      0.418893  38 N  d  1      
+   489      0.418893  47 N  d  1            503      0.418893  48 N  d  1      
+   401      0.302868  39 C  d  1            415      0.302868  40 C  d  1      
+   461      0.302868  45 C  d  1            475      0.302868  46 C  d  1      
+   431      0.238802  42 C  d  1            445      0.238802  43 C  d  1      
+
+ Vector  732  Occ=0.000000D+00  E= 2.394423D+00  Symmetry=b2u
+              MO Center=  3.0D-10,  1.6D-10,  2.7D-13, r^2= 4.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      3.756074  29 C  s               292     -3.756074  30 C  s         
+   570      3.756075  55 C  s               584     -3.756074  56 C  s         
+   307      2.273857  31 C  px              321     -2.273857  32 C  px        
+   543     -2.273857  53 C  px              557      2.273857  54 C  px        
+   424      1.961238  42 C  s               438     -1.961238  43 C  s         
+
+ Vector  733  Occ=0.000000D+00  E= 2.395622D+00  Symmetry=b3g
+              MO Center= -2.6D-10, -2.2D-09,  1.1D-13, r^2= 4.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   151      0.261474  16 C  d  1            165     -0.261474  17 C  d  1      
+   711     -0.261474  68 C  d  1            725      0.261474  69 C  d  1      
+   211      0.224656  22 C  d  1            225     -0.224656  23 C  d  1      
+   651     -0.224656  62 C  d  1            665      0.224656  63 C  d  1      
+   311     -0.218894  31 C  d -1            325     -0.218894  32 C  d -1      
+
+ Vector  734  Occ=0.000000D+00  E= 2.403169D+00  Symmetry=b1g
+              MO Center=  1.0D-10,  1.7D-10,  6.2D-13, r^2= 8.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      2.846953  29 C  s               292     -2.846953  30 C  s         
+   570     -2.846953  55 C  s               584      2.846953  56 C  s         
+   307      1.769056  31 C  px              321     -1.769056  32 C  px        
+   543      1.769056  53 C  px              557     -1.769056  54 C  px        
+   338     -1.367914  35 C  s               352      1.367914  36 C  s         
+
+ Vector  735  Occ=0.000000D+00  E= 2.404485D+00  Symmetry=b2u
+              MO Center=  1.1D-10,  1.0D-09,  7.6D-13, r^2= 9.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      2.293214   9 C  s                84     -2.293214  10 C  s         
+   778      2.293214  75 C  s               792     -2.293214  76 C  s         
+    44      1.293641   7 C  py               58      1.293641   8 C  py        
+   808      1.293641  77 C  py              822      1.293641  78 C  py        
+   117      1.251880  14 C  px              131     -1.251880  15 C  px        
+
+ Vector  736  Occ=0.000000D+00  E= 2.407026D+00  Symmetry=b1g
+              MO Center=  8.7D-10,  1.9D-09,  7.5D-13, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      3.214305   9 C  s                84     -3.214305  10 C  s         
+   778     -3.214305  75 C  s               792      3.214305  76 C  s         
+   278      2.546931  29 C  s               292     -2.546931  30 C  s         
+   570     -2.546931  55 C  s               584      2.546931  56 C  s         
+    10     -1.869643   3 C  s                24      1.869643   4 C  s         
+
+ Vector  737  Occ=0.000000D+00  E= 2.409155D+00  Symmetry=b1u
+              MO Center= -1.6D-08,  1.9D-09,  5.2D-13, r^2= 3.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   271      0.307347  28 N  d  1            605     -0.307347  57 N  d  1      
+   373      0.260367  37 N  d  1            387      0.260367  38 N  d  1      
+   489     -0.260367  47 N  d  1            503     -0.260367  48 N  d  1      
+   345      0.255360  35 C  d  1            359      0.255360  36 C  d  1      
+   517     -0.255360  49 C  d  1            531     -0.255360  50 C  d  1      
+
+ Vector  738  Occ=0.000000D+00  E= 2.428961D+00  Symmetry=b2u
+              MO Center= -2.5D-09,  2.0D-10, -3.8D-13, r^2= 5.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      3.685987   9 C  s                84     -3.685987  10 C  s         
+   778      3.685987  75 C  s               792     -3.685987  76 C  s         
+   424     -3.017160  42 C  s               438      3.017160  43 C  s         
+    10     -2.263925   3 C  s                24      2.263925   4 C  s         
+   838     -2.263925  81 C  s               852      2.263925  82 C  s         
+
+ Vector  739  Occ=0.000000D+00  E= 2.437276D+00  Symmetry=ag
+              MO Center=  3.9D-07, -6.3D-09,  1.1D-12, r^2= 6.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      2.845298  29 C  s               292      2.845298  30 C  s         
+   570      2.845299  55 C  s               584      2.845299  56 C  s         
+    70     -2.231509   9 C  s                84     -2.231509  10 C  s         
+   778     -2.231510  75 C  s               792     -2.231510  76 C  s         
+   204     -1.860500  22 C  s               218     -1.860500  23 C  s         
+
+ Vector  740  Occ=0.000000D+00  E= 2.438113D+00  Symmetry=b3u
+              MO Center= -4.0D-07, -3.7D-10,  3.3D-11, r^2= 6.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      2.872738  29 C  s               292      2.872738  30 C  s         
+   570     -2.872738  55 C  s               584     -2.872738  56 C  s         
+    70     -2.191197   9 C  s                84     -2.191197  10 C  s         
+   778      2.191197  75 C  s               792      2.191197  76 C  s         
+   204     -1.845673  22 C  s               218     -1.845673  23 C  s         
+
+ Vector  741  Occ=0.000000D+00  E= 2.442212D+00  Symmetry=b1g
+              MO Center=  2.1D-10,  1.1D-09,  2.4D-13, r^2= 5.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      3.342791   9 C  s                84     -3.342791  10 C  s         
+   778     -3.342791  75 C  s               792      3.342791  76 C  s         
+   306     -2.025710  31 C  s               320      2.025710  32 C  s         
+   542      2.025710  53 C  s               556     -2.025710  54 C  s         
+    10     -2.013293   3 C  s                24      2.013293   4 C  s         
+
+ Vector  742  Occ=0.000000D+00  E= 2.446248D+00  Symmetry=b2g
+              MO Center=  4.2D-09,  6.4D-10,  2.1D-12, r^2= 2.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   431      0.426487  42 C  d  1            445      0.426487  43 C  d  1      
+   401      0.264566  39 C  d  1            415      0.264566  40 C  d  1      
+   461      0.264566  45 C  d  1            475      0.264566  46 C  d  1      
+   271     -0.246832  28 N  d  1            605     -0.246832  57 N  d  1      
+   311     -0.195253  31 C  d -1            325      0.195253  32 C  d -1      
+
+ Vector  743  Occ=0.000000D+00  E= 2.448108D+00  Symmetry=b1u
+              MO Center= -1.8D-08,  5.4D-11, -8.5D-14, r^2= 6.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   401      0.406666  39 C  d  1            415      0.406666  40 C  d  1      
+   461     -0.406666  45 C  d  1            475     -0.406666  46 C  d  1      
+   373      0.326754  37 N  d  1            387      0.326754  38 N  d  1      
+   489     -0.326754  47 N  d  1            503     -0.326754  48 N  d  1      
+   429      0.305118  42 C  d -1            443     -0.305118  43 C  d -1      
+
+ Vector  744  Occ=0.000000D+00  E= 2.468363D+00  Symmetry=au
+              MO Center=  9.7D-10,  9.9D-10, -6.8D-13, r^2= 4.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   269      0.346474  28 N  d -1            603     -0.346474  57 N  d -1      
+   239      0.218273  24 C  d  1            253     -0.218273  25 C  d  1      
+   623      0.218273  60 C  d  1            637     -0.218273  61 C  d  1      
+   311      0.181865  31 C  d -1            325      0.181865  32 C  d -1      
+   547     -0.181865  53 C  d -1            561     -0.181865  54 C  d -1      
+
+ Vector  745  Occ=0.000000D+00  E= 2.474534D+00  Symmetry=b2u
+              MO Center=  1.4D-09, -4.0D-11,  2.1D-12, r^2= 2.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      5.449857  42 C  s               438     -5.449857  43 C  s         
+   396      3.478784  39 C  py              410      3.478784  40 C  py        
+   456      3.478784  45 C  py              470      3.478784  46 C  py        
+   306     -2.572837  31 C  s               320      2.572837  32 C  s         
+   542     -2.572837  53 C  s               556      2.572837  54 C  s         
+
+ Vector  746  Occ=0.000000D+00  E= 2.476797D+00  Symmetry=b3u
+              MO Center=  2.3D-09,  1.7D-10,  4.6D-12, r^2= 3.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306      1.869891  31 C  s               320      1.869891  32 C  s         
+   542     -1.869891  53 C  s               556     -1.869891  54 C  s         
+   204      1.287503  22 C  s               218      1.287503  23 C  s         
+   644     -1.287503  62 C  s               658     -1.287503  63 C  s         
+   338     -1.215434  35 C  s               352     -1.215434  36 C  s         
+
+ Vector  747  Occ=0.000000D+00  E= 2.477774D+00  Symmetry=b3g
+              MO Center= -4.9D-10, -7.1D-11,  1.2D-14, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.358447   3 C  d -1             29      0.358447   4 C  d -1      
+   843      0.358447  81 C  d -1            857      0.358447  82 C  d -1      
+   123      0.215156  14 C  d  1            137     -0.215156  15 C  d  1      
+   739     -0.215156  70 C  d  1            753      0.215156  71 C  d  1      
+    47     -0.212943   7 C  d -1             61     -0.212943   8 C  d -1      
+
+ Vector  748  Occ=0.000000D+00  E= 2.479798D+00  Symmetry=ag
+              MO Center=  3.6D-10, -3.9D-11, -3.7D-13, r^2= 3.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306      1.598021  31 C  s               320      1.598021  32 C  s         
+   542      1.598021  53 C  s               556      1.598021  54 C  s         
+   424      1.391998  42 C  s               438      1.391998  43 C  s         
+   204      1.133324  22 C  s               218      1.133324  23 C  s         
+   366     -1.130081  37 N  s               380     -1.130081  38 N  s         
+
+ Vector  749  Occ=0.000000D+00  E= 2.480211D+00  Symmetry=au
+              MO Center= -5.0D-11, -4.3D-10, -2.7D-14, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.328205   3 C  d -1             29      0.328205   4 C  d -1      
+   843     -0.328205  81 C  d -1            857     -0.328205  82 C  d -1      
+    47     -0.213436   7 C  d -1             61     -0.213436   8 C  d -1      
+   811      0.213436  77 C  d -1            825      0.213436  78 C  d -1      
+    17     -0.194676   3 C  d  1             31      0.194676   4 C  d  1      
+
+ Vector  750  Occ=0.000000D+00  E= 2.494048D+00  Symmetry=b1u
+              MO Center= -5.9D-08,  7.2D-10, -6.4D-13, r^2= 8.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   123      0.298500  14 C  d  1            137      0.298500  15 C  d  1      
+   739     -0.298500  70 C  d  1            753     -0.298500  71 C  d  1      
+   105      0.288638  11 N  d  1            771     -0.288638  74 N  d  1      
+    47     -0.251962   7 C  d -1             61      0.251962   8 C  d -1      
+   811     -0.251962  77 C  d -1            825      0.251962  78 C  d -1      
+
+ Vector  751  Occ=0.000000D+00  E= 2.495958D+00  Symmetry=b2g
+              MO Center=  5.7D-08,  3.3D-10,  1.7D-13, r^2= 8.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   123      0.303586  14 C  d  1            137      0.303586  15 C  d  1      
+   739      0.303586  70 C  d  1            753      0.303586  71 C  d  1      
+   105      0.295242  11 N  d  1            771      0.295242  74 N  d  1      
+    47     -0.257871   7 C  d -1             61      0.257871   8 C  d -1      
+   811      0.257871  77 C  d -1            825     -0.257871  78 C  d -1      
+
+ Vector  752  Occ=0.000000D+00  E= 2.498158D+00  Symmetry=b2u
+              MO Center= -9.7D-10,  7.8D-09, -2.8D-13, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      4.161678   9 C  s                84     -4.161678  10 C  s         
+   278     -4.180111  29 C  s               292      4.180111  30 C  s         
+   570     -4.180111  55 C  s               584      4.180111  56 C  s         
+   778      4.161678  75 C  s               792     -4.161678  76 C  s         
+   424      2.861766  42 C  s               438     -2.861766  43 C  s         
+
+ Vector  753  Occ=0.000000D+00  E= 2.501764D+00  Symmetry=b3g
+              MO Center= -5.9D-11, -1.1D-10, -1.2D-12, r^2= 3.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   269      0.362628  28 N  d -1            603      0.362628  57 N  d -1      
+   239      0.242684  24 C  d  1            253     -0.242684  25 C  d  1      
+   623     -0.242684  60 C  d  1            637      0.242684  61 C  d  1      
+   313      0.222883  31 C  d  1            327     -0.222883  32 C  d  1      
+   549     -0.222883  53 C  d  1            563      0.222883  54 C  d  1      
+
+ Vector  754  Occ=0.000000D+00  E= 2.503381D+00  Symmetry=b1g
+              MO Center= -3.9D-11, -1.8D-10,  3.7D-13, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278     -4.022300  29 C  s               292      4.022300  30 C  s         
+   570      4.022300  55 C  s               584     -4.022300  56 C  s         
+    70      3.969507   9 C  s                84     -3.969507  10 C  s         
+   778     -3.969507  75 C  s               792      3.969507  76 C  s         
+   204      2.833714  22 C  s               218     -2.833714  23 C  s         
+
+ Vector  755  Occ=0.000000D+00  E= 2.527809D+00  Symmetry=ag
+              MO Center=  1.8D-10,  1.2D-11, -1.3D-12, r^2= 9.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144     -0.940507  16 C  s               158     -0.940507  17 C  s         
+   704     -0.940507  68 C  s               718     -0.940507  69 C  s         
+    10      0.884135   3 C  s                24      0.884135   4 C  s         
+   838      0.884135  81 C  s               852      0.884135  82 C  s         
+    44     -0.878496   7 C  py               58      0.878496   8 C  py        
+
+ Vector  756  Occ=0.000000D+00  E= 2.529030D+00  Symmetry=b3u
+              MO Center=  4.9D-09, -4.4D-10, -1.4D-12, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144     -1.042815  16 C  s               158     -1.042815  17 C  s         
+   704      1.042815  68 C  s               718      1.042815  69 C  s         
+    10      0.971160   3 C  s                24      0.971160   4 C  s         
+   838     -0.971160  81 C  s               852     -0.971160  82 C  s         
+    44     -0.905845   7 C  py               58      0.905845   8 C  py        
+
+ Vector  757  Occ=0.000000D+00  E= 2.542571D+00  Symmetry=b1u
+              MO Center=  1.2D-08, -2.7D-10,  1.7D-11, r^2= 4.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   239      0.284399  24 C  d  1            253      0.284399  25 C  d  1      
+   623     -0.284399  60 C  d  1            637     -0.284399  61 C  d  1      
+   345     -0.274176  35 C  d  1            359     -0.274176  36 C  d  1      
+   517      0.274176  49 C  d  1            531      0.274176  50 C  d  1      
+   371     -0.173482  37 N  d -1            385      0.173482  38 N  d -1      
+
+ Vector  758  Occ=0.000000D+00  E= 2.546784D+00  Symmetry=ag
+              MO Center=  8.5D-09, -1.8D-09, -1.8D-11, r^2= 3.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      1.727748  29 C  s               292      1.727748  30 C  s         
+   570      1.727748  55 C  s               584      1.727748  56 C  s         
+   424     -1.479455  42 C  s               438     -1.479455  43 C  s         
+   308      1.419633  31 C  py              322     -1.419633  32 C  py        
+   544      1.419633  53 C  py              558     -1.419633  54 C  py        
+
+ Vector  759  Occ=0.000000D+00  E= 2.551145D+00  Symmetry=b2g
+              MO Center= -1.2D-08, -1.1D-10,  1.8D-12, r^2= 3.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   345     -0.284092  35 C  d  1            359     -0.284092  36 C  d  1      
+   517     -0.284092  49 C  d  1            531     -0.284092  50 C  d  1      
+   239      0.270672  24 C  d  1            253      0.270672  25 C  d  1      
+   623      0.270672  60 C  d  1            637      0.270672  61 C  d  1      
+   371     -0.196637  37 N  d -1            385      0.196637  38 N  d -1      
+
+ Vector  760  Occ=0.000000D+00  E= 2.563615D+00  Symmetry=b1g
+              MO Center=  1.2D-07, -8.2D-09, -7.3D-12, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      1.462593   3 C  s                24     -1.462593   4 C  s         
+   838     -1.462593  81 C  s               852      1.462593  82 C  s         
+   395     -1.393065  39 C  px              409      1.393065  40 C  px        
+   455     -1.393065  45 C  px              469      1.393065  46 C  px        
+    43      1.282382   7 C  px               57     -1.282382   8 C  px        
+
+ Vector  761  Occ=0.000000D+00  E= 2.567435D+00  Symmetry=b2u
+              MO Center= -1.2D-07,  2.1D-09,  3.6D-13, r^2= 8.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   339      2.285909  35 C  px              353     -2.285909  36 C  px        
+   511     -2.285909  49 C  px              525      2.285909  50 C  px        
+   424     -2.151259  42 C  s               438      2.151259  43 C  s         
+   307      1.861786  31 C  px              321     -1.861786  32 C  px        
+   543     -1.861786  53 C  px              557      1.861786  54 C  px        
+
+ Vector  762  Occ=0.000000D+00  E= 2.567492D+00  Symmetry=au
+              MO Center= -6.6D-09, -3.9D-09,  7.6D-12, r^2= 8.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      0.221956   7 C  d  1             63     -0.221956   8 C  d  1      
+   813      0.221956  77 C  d  1            827     -0.221956  78 C  d  1      
+   237     -0.198479  24 C  d -1            251     -0.198479  25 C  d -1      
+   621      0.198479  60 C  d -1            635      0.198479  61 C  d -1      
+   121      0.195594  14 C  d -1            135      0.195594  15 C  d -1      
+
+ Vector  763  Occ=0.000000D+00  E= 2.571219D+00  Symmetry=b3u
+              MO Center= -9.4D-09,  9.2D-09, -3.5D-12, r^2= 3.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278     -1.975388  29 C  s               292     -1.975388  30 C  s         
+   570      1.975388  55 C  s               584      1.975388  56 C  s         
+   264      1.894180  28 N  s               598     -1.894180  57 N  s         
+   308     -1.765499  31 C  py              322      1.765499  32 C  py        
+   544      1.765499  53 C  py              558     -1.765499  54 C  py        
+
+ Vector  764  Occ=0.000000D+00  E= 2.577918D+00  Symmetry=b3g
+              MO Center=  5.9D-09, -5.2D-10,  9.8D-13, r^2= 8.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      0.254531   7 C  d  1             63     -0.254531   8 C  d  1      
+   813     -0.254531  77 C  d  1            827      0.254531  78 C  d  1      
+    17      0.199843   3 C  d  1             31     -0.199843   4 C  d  1      
+   845     -0.199843  81 C  d  1            859      0.199843  82 C  d  1      
+   103     -0.190308  11 N  d -1            769     -0.190308  74 N  d -1      
+
+ Vector  765  Occ=0.000000D+00  E= 2.582649D+00  Symmetry=b1g
+              MO Center=  1.7D-10, -9.5D-12,  4.6D-13, r^2= 3.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   366      2.787628  37 N  s               380     -2.787628  38 N  s         
+   482     -2.787628  47 N  s               496      2.787628  48 N  s         
+   396      2.383595  39 C  py              410      2.383595  40 C  py        
+   456     -2.383595  45 C  py              470     -2.383595  46 C  py        
+   395      2.344065  39 C  px              409     -2.344065  40 C  px        
+
+ Vector  766  Occ=0.000000D+00  E= 2.594687D+00  Symmetry=b2u
+              MO Center= -3.3D-09,  2.2D-10, -7.3D-13, r^2= 4.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      2.181278  42 C  s               438     -2.181278  43 C  s         
+   339     -1.823895  35 C  px              353      1.823895  36 C  px        
+   395     -1.820613  39 C  px              409      1.820613  40 C  px        
+   455      1.820613  45 C  px              469     -1.820613  46 C  px        
+   511      1.823895  49 C  px              525     -1.823895  50 C  px        
+
+ Vector  767  Occ=0.000000D+00  E= 2.608992D+00  Symmetry=b1g
+              MO Center= -2.4D-11, -2.2D-10, -8.0D-13, r^2= 5.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   339      2.860769  35 C  px              353     -2.860769  36 C  px        
+   511      2.860769  49 C  px              525     -2.860769  50 C  px        
+   366     -2.515932  37 N  s               380      2.515932  38 N  s         
+   482      2.515932  47 N  s               496     -2.515932  48 N  s         
+   307      2.318613  31 C  px              321     -2.318613  32 C  px        
+
+ Vector  768  Occ=0.000000D+00  E= 2.612723D+00  Symmetry=b2u
+              MO Center= -2.4D-09,  1.8D-09,  2.2D-13, r^2= 2.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   394      3.718641  39 C  s               408     -3.718641  40 C  s         
+   454      3.718641  45 C  s               468     -3.718641  46 C  s         
+   424     -3.547744  42 C  s               438      3.547744  43 C  s         
+   366      3.403913  37 N  s               380     -3.403913  38 N  s         
+   482      3.403913  47 N  s               496     -3.403913  48 N  s         
+
+ Vector  769  Occ=0.000000D+00  E= 2.613821D+00  Symmetry=b1u
+              MO Center= -1.5D-07,  9.4D-11,  1.2D-13, r^2= 7.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   121      0.284953  14 C  d -1            135     -0.284953  15 C  d -1      
+   737      0.284953  70 C  d -1            751     -0.284953  71 C  d -1      
+   237     -0.279024  24 C  d -1            251      0.279024  25 C  d -1      
+   621     -0.279024  60 C  d -1            635      0.279024  61 C  d -1      
+   183     -0.232790  20 N  d  1            197     -0.232790  21 N  d  1      
+
+ Vector  770  Occ=0.000000D+00  E= 2.613870D+00  Symmetry=b2g
+              MO Center=  1.5D-07,  7.9D-11,  6.2D-14, r^2= 7.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   121      0.285227  14 C  d -1            135     -0.285227  15 C  d -1      
+   737     -0.285227  70 C  d -1            751      0.285227  71 C  d -1      
+   237     -0.278447  24 C  d -1            251      0.278447  25 C  d -1      
+   621      0.278447  60 C  d -1            635     -0.278447  61 C  d -1      
+   183     -0.233564  20 N  d  1            197     -0.233564  21 N  d  1      
+
+ Vector  771  Occ=0.000000D+00  E= 2.624424D+00  Symmetry=au
+              MO Center= -1.5D-09, -7.4D-11,  8.4D-13, r^2= 6.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      0.244358   7 C  d  1             63     -0.244358   8 C  d  1      
+   813      0.244358  77 C  d  1            827     -0.244358  78 C  d  1      
+   345     -0.231238  35 C  d  1            359      0.231238  36 C  d  1      
+   517     -0.231238  49 C  d  1            531      0.231238  50 C  d  1      
+   399     -0.216918  39 C  d -1            413     -0.216918  40 C  d -1      
+
+ Vector  772  Occ=0.000000D+00  E= 2.642544D+00  Symmetry=ag
+              MO Center=  1.3D-10,  3.9D-10,  1.6D-12, r^2= 8.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      2.590689   9 C  s                84      2.590689  10 C  s         
+   778      2.590689  75 C  s               792      2.590689  76 C  s         
+    98     -2.259240  11 N  s               764     -2.259240  74 N  s         
+   176     -1.523546  20 N  s               190     -1.523546  21 N  s         
+   672     -1.523546  64 N  s               686     -1.523546  65 N  s         
+
+ Vector  773  Occ=0.000000D+00  E= 2.643632D+00  Symmetry=b3g
+              MO Center=  2.0D-09,  2.3D-10,  1.0D-14, r^2= 8.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      0.265760   7 C  d  1             63     -0.265760   8 C  d  1      
+   813     -0.265760  77 C  d  1            827      0.265760  78 C  d  1      
+   103     -0.236644  11 N  d -1            769     -0.236644  74 N  d -1      
+   121     -0.196971  14 C  d -1            135     -0.196971  15 C  d -1      
+   737     -0.196971  70 C  d -1            751     -0.196971  71 C  d -1      
+
+ Vector  774  Occ=0.000000D+00  E= 2.643804D+00  Symmetry=b3u
+              MO Center=  3.2D-10, -2.0D-09,  3.0D-13, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      2.403458   9 C  s                84      2.403458  10 C  s         
+   778     -2.403458  75 C  s               792     -2.403458  76 C  s         
+    98     -2.044509  11 N  s               764      2.044509  74 N  s         
+   176     -1.556594  20 N  s               190     -1.556594  21 N  s         
+   672      1.556594  64 N  s               686      1.556594  65 N  s         
+
+ Vector  775  Occ=0.000000D+00  E= 2.647532D+00  Symmetry=au
+              MO Center=  7.1D-10,  3.3D-10,  6.3D-13, r^2= 2.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   431      0.395048  42 C  d  1            445     -0.395048  43 C  d  1      
+   401      0.328507  39 C  d  1            415     -0.328507  40 C  d  1      
+   461      0.328507  45 C  d  1            475     -0.328507  46 C  d  1      
+   373      0.220910  37 N  d  1            387     -0.220910  38 N  d  1      
+   489      0.220910  47 N  d  1            503     -0.220910  48 N  d  1      
+
+ Vector  776  Occ=0.000000D+00  E= 2.663288D+00  Symmetry=au
+              MO Center=  2.7D-09, -1.5D-09,  1.5D-13, r^2= 5.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   183      0.247677  20 N  d  1            197     -0.247677  21 N  d  1      
+   679      0.247677  64 N  d  1            693     -0.247677  65 N  d  1      
+   121     -0.201946  14 C  d -1            135     -0.201946  15 C  d -1      
+   737      0.201946  70 C  d -1            751      0.201946  71 C  d -1      
+   237      0.195231  24 C  d -1            251      0.195231  25 C  d -1      
+
+ Vector  777  Occ=0.000000D+00  E= 2.674677D+00  Symmetry=b1g
+              MO Center=  2.3D-09,  5.7D-11, -3.5D-13, r^2= 8.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      2.455398   3 C  s                24     -2.455398   4 C  s         
+   838     -2.455398  81 C  s               852      2.455398  82 C  s         
+    70     -2.225320   9 C  s                84      2.225320  10 C  s         
+   778      2.225320  75 C  s               792     -2.225320  76 C  s         
+   176      1.906800  20 N  s               190     -1.906800  21 N  s         
+
+ Vector  778  Occ=0.000000D+00  E= 2.674892D+00  Symmetry=b2u
+              MO Center=  3.9D-11, -4.6D-10, -3.8D-13, r^2= 8.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      2.508405   3 C  s                24     -2.508405   4 C  s         
+   838      2.508405  81 C  s               852     -2.508405  82 C  s         
+    70     -2.308076   9 C  s                84      2.308076  10 C  s         
+   778     -2.308076  75 C  s               792      2.308076  76 C  s         
+   424     -1.811608  42 C  s               438      1.811608  43 C  s         
+
+ Vector  779  Occ=0.000000D+00  E= 2.683378D+00  Symmetry=b3u
+              MO Center=  1.6D-10,  1.2D-10,  3.3D-12, r^2= 5.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204     -2.359296  22 C  s               218     -2.359296  23 C  s         
+   644      2.359296  62 C  s               658      2.359296  63 C  s         
+   144      2.203481  16 C  s               158      2.203481  17 C  s         
+   704     -2.203481  68 C  s               718     -2.203481  69 C  s         
+   264     -2.095468  28 N  s               598      2.095468  57 N  s         
+
+ Vector  780  Occ=0.000000D+00  E= 2.685677D+00  Symmetry=b3g
+              MO Center= -2.3D-09, -9.2D-10,  8.6D-12, r^2= 3.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   239      0.266813  24 C  d  1            253     -0.266813  25 C  d  1      
+   623     -0.266813  60 C  d  1            637      0.266813  61 C  d  1      
+   401     -0.237834  39 C  d  1            415      0.237834  40 C  d  1      
+   461      0.237834  45 C  d  1            475     -0.237834  46 C  d  1      
+   283     -0.204040  29 C  d -1            297     -0.204040  30 C  d -1      
+
+ Vector  781  Occ=0.000000D+00  E= 2.687011D+00  Symmetry=ag
+              MO Center=  3.7D-11, -2.2D-09, -1.4D-13, r^2= 5.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      2.517026  28 N  s               598      2.517026  57 N  s         
+   204      2.372340  22 C  s               218      2.372340  23 C  s         
+   644      2.372340  62 C  s               658      2.372340  63 C  s         
+   144     -2.211039  16 C  s               158     -2.211039  17 C  s         
+   704     -2.211039  68 C  s               718     -2.211039  69 C  s         
+
+ Vector  782  Occ=0.000000D+00  E= 2.687882D+00  Symmetry=b2u
+              MO Center=  4.4D-10, -6.7D-10, -8.5D-12, r^2= 3.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      4.349199  42 C  s               438     -4.349199  43 C  s         
+   340     -3.479486  35 C  py              354     -3.479486  36 C  py        
+   366     -3.470905  37 N  s               380      3.470905  38 N  s         
+   482     -3.470905  47 N  s               496      3.470905  48 N  s         
+   512     -3.479486  49 C  py              526     -3.479486  50 C  py        
+
+ Vector  783  Occ=0.000000D+00  E= 2.688044D+00  Symmetry=b1g
+              MO Center=  8.8D-10,  6.0D-11, -9.2D-13, r^2= 4.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      3.295600  29 C  s               292     -3.295600  30 C  s         
+   570     -3.295600  55 C  s               584      3.295600  56 C  s         
+   340     -2.541207  35 C  py              354     -2.541207  36 C  py        
+   512      2.541207  49 C  py              526      2.541207  50 C  py        
+   144      2.282498  16 C  s               158     -2.282498  17 C  s         
+
+ Vector  784  Occ=0.000000D+00  E= 2.702959D+00  Symmetry=b3g
+              MO Center=  9.9D-10, -8.7D-11,  2.1D-13, r^2= 3.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   345      0.318171  35 C  d  1            359     -0.318171  36 C  d  1      
+   517     -0.318171  49 C  d  1            531      0.318171  50 C  d  1      
+   269      0.316126  28 N  d -1            603      0.316126  57 N  d -1      
+   313      0.294630  31 C  d  1            327     -0.294630  32 C  d  1      
+   549     -0.294630  53 C  d  1            563      0.294630  54 C  d  1      
+
+ Vector  785  Occ=0.000000D+00  E= 2.716666D+00  Symmetry=au
+              MO Center= -9.7D-09, -1.5D-09,  1.3D-13, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   103      0.254599  11 N  d -1            769     -0.254599  74 N  d -1      
+   269     -0.227321  28 N  d -1            603      0.227321  57 N  d -1      
+   431      0.218056  42 C  d  1            445     -0.218056  43 C  d  1      
+    47      0.206879   7 C  d -1             61      0.206879   8 C  d -1      
+   811     -0.206879  77 C  d -1            825     -0.206879  78 C  d -1      
+
+ Vector  786  Occ=0.000000D+00  E= 2.732532D+00  Symmetry=b2u
+              MO Center= -5.3D-10,  1.4D-10, -8.3D-13, r^2= 3.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      3.136136  29 C  s               292     -3.136136  30 C  s         
+   570      3.136136  55 C  s               584     -3.136136  56 C  s         
+   394      2.097108  39 C  s               408     -2.097108  40 C  s         
+   454      2.097108  45 C  s               468     -2.097108  46 C  s         
+   233     -2.021163  24 C  px              247      2.021163  25 C  px        
+
+ Vector  787  Occ=0.000000D+00  E= 2.732913D+00  Symmetry=b3g
+              MO Center= -4.5D-09, -3.5D-09, -1.5D-13, r^2= 9.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   103      0.307666  11 N  d -1            769      0.307666  74 N  d -1      
+   123      0.293138  14 C  d  1            137     -0.293138  15 C  d  1      
+   739     -0.293138  70 C  d  1            753      0.293138  71 C  d  1      
+    47      0.256892   7 C  d -1             61      0.256892   8 C  d -1      
+   811      0.256892  77 C  d -1            825      0.256892  78 C  d -1      
+
+ Vector  788  Occ=0.000000D+00  E= 2.738833D+00  Symmetry=au
+              MO Center=  1.2D-08,  3.9D-11, -2.7D-13, r^2= 6.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   123      0.235873  14 C  d  1            137     -0.235873  15 C  d  1      
+   739      0.235873  70 C  d  1            753     -0.235873  71 C  d  1      
+   103      0.233535  11 N  d -1            769     -0.233535  74 N  d -1      
+   269      0.226820  28 N  d -1            603     -0.226820  57 N  d -1      
+   239     -0.212183  24 C  d  1            253      0.212183  25 C  d  1      
+
+ Vector  789  Occ=0.000000D+00  E= 2.738996D+00  Symmetry=ag
+              MO Center= -7.6D-11, -4.1D-11, -5.6D-13, r^2= 2.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      1.773166  29 C  s               292      1.773166  30 C  s         
+   570      1.773166  55 C  s               584      1.773166  56 C  s         
+   306     -1.602317  31 C  s               320     -1.602317  32 C  s         
+   542     -1.602317  53 C  s               556     -1.602317  54 C  s         
+   366      1.301559  37 N  s               380      1.301559  38 N  s         
+
+ Vector  790  Occ=0.000000D+00  E= 2.745881D+00  Symmetry=b1u
+              MO Center=  1.9D-12,  2.9D-09, -1.4D-14, r^2= 8.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.324212   7 C  d -1             61     -0.324212   8 C  d -1      
+   811      0.324212  77 C  d -1            825     -0.324212  78 C  d -1      
+   105     -0.288463  11 N  d  1            771      0.288463  74 N  d  1      
+   123      0.247804  14 C  d  1            137      0.247804  15 C  d  1      
+   739     -0.247804  70 C  d  1            753     -0.247804  71 C  d  1      
+
+ Vector  791  Occ=0.000000D+00  E= 2.746040D+00  Symmetry=b2g
+              MO Center= -5.2D-11,  1.7D-09, -2.9D-14, r^2= 8.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.327202   7 C  d -1             61     -0.327202   8 C  d -1      
+   811     -0.327202  77 C  d -1            825      0.327202  78 C  d -1      
+   105     -0.291073  11 N  d  1            771     -0.291073  74 N  d  1      
+   123      0.250835  14 C  d  1            137      0.250835  15 C  d  1      
+   739      0.250835  70 C  d  1            753      0.250835  71 C  d  1      
+
+ Vector  792  Occ=0.000000D+00  E= 2.759091D+00  Symmetry=b1u
+              MO Center=  3.1D-07,  1.3D-09, -1.3D-12, r^2= 5.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   311      0.321868  31 C  d -1            325     -0.321868  32 C  d -1      
+   547      0.321868  53 C  d -1            561     -0.321868  54 C  d -1      
+   239     -0.265623  24 C  d  1            253     -0.265623  25 C  d  1      
+   623      0.265623  60 C  d  1            637      0.265623  61 C  d  1      
+   271      0.263042  28 N  d  1            605     -0.263042  57 N  d  1      
+
+ Vector  793  Occ=0.000000D+00  E= 2.759401D+00  Symmetry=b2g
+              MO Center= -3.1D-07,  2.0D-11, -4.4D-12, r^2= 5.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   311      0.324917  31 C  d -1            325     -0.324917  32 C  d -1      
+   547     -0.324917  53 C  d -1            561      0.324917  54 C  d -1      
+   239     -0.266551  24 C  d  1            253     -0.266551  25 C  d  1      
+   271      0.265424  28 N  d  1            605      0.265424  57 N  d  1      
+   623     -0.266551  60 C  d  1            637     -0.266551  61 C  d  1      
+
+ Vector  794  Occ=0.000000D+00  E= 2.768828D+00  Symmetry=ag
+              MO Center= -1.3D-10,  3.7D-10,  1.4D-12, r^2= 1.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      2.588864  42 C  s               438      2.588864  43 C  s         
+   366     -2.331144  37 N  s               380     -2.331144  38 N  s         
+   482     -2.331144  47 N  s               496     -2.331144  48 N  s         
+   264     -2.242132  28 N  s               598     -2.242132  57 N  s         
+   338      1.583532  35 C  s               352      1.583532  36 C  s         
+
+ Vector  795  Occ=0.000000D+00  E= 2.769675D+00  Symmetry=b3u
+              MO Center=  1.8D-10, -1.6D-10,  2.9D-11, r^2= 2.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   366      3.078773  37 N  s               380      3.078773  38 N  s         
+   482     -3.078773  47 N  s               496     -3.078773  48 N  s         
+   264      2.145055  28 N  s               598     -2.145055  57 N  s         
+   394     -1.672516  39 C  s               408     -1.672516  40 C  s         
+   454      1.672516  45 C  s               468      1.672516  46 C  s         
+
+ Vector  796  Occ=0.000000D+00  E= 2.785025D+00  Symmetry=b1g
+              MO Center=  5.7D-10, -8.0D-11, -4.9D-13, r^2= 2.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396      4.450544  39 C  py              410      4.450544  40 C  py        
+   456     -4.450544  45 C  py              470     -4.450544  46 C  py        
+   366      3.358138  37 N  s               380     -3.358138  38 N  s         
+   482     -3.358138  47 N  s               496      3.358138  48 N  s         
+   339     -3.049458  35 C  px              353      3.049458  36 C  px        
+
+ Vector  797  Occ=0.000000D+00  E= 2.829052D+00  Symmetry=ag
+              MO Center= -2.6D-07, -4.6D-09, -2.9D-13, r^2= 6.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      3.200870  11 N  s               764      3.200870  74 N  s         
+   176     -2.733791  20 N  s               190     -2.733791  21 N  s         
+   672     -2.733791  64 N  s               686     -2.733791  65 N  s         
+   264      2.132209  28 N  s               598      2.132209  57 N  s         
+   424      1.328436  42 C  s               438      1.328436  43 C  s         
+
+ Vector  798  Occ=0.000000D+00  E= 2.831215D+00  Symmetry=b3u
+              MO Center=  2.5D-07,  7.0D-11,  2.3D-11, r^2= 6.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      3.147839  11 N  s               764     -3.147839  74 N  s         
+   176     -2.794106  20 N  s               190     -2.794106  21 N  s         
+   672      2.794106  64 N  s               686      2.794106  65 N  s         
+   264      1.674154  28 N  s               598     -1.674154  57 N  s         
+   366     -1.494734  37 N  s               380     -1.494734  38 N  s         
+
+ Vector  799  Occ=0.000000D+00  E= 2.831518D+00  Symmetry=b3g
+              MO Center=  1.0D-09,  1.5D-10,  1.7D-13, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   373      0.378734  37 N  d  1            387     -0.378734  38 N  d  1      
+   489     -0.378734  47 N  d  1            503      0.378734  48 N  d  1      
+   343      0.346268  35 C  d -1            357      0.346268  36 C  d -1      
+   515      0.346268  49 C  d -1            529      0.346268  50 C  d -1      
+   345      0.266093  35 C  d  1            359     -0.266093  36 C  d  1      
+
+ Vector  800  Occ=0.000000D+00  E= 2.835478D+00  Symmetry=b1g
+              MO Center= -8.0D-10, -7.5D-11,  1.1D-12, r^2= 1.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338      3.666411  35 C  s               352     -3.666411  36 C  s         
+   510     -3.666411  49 C  s               524      3.666411  50 C  s         
+   340      2.678720  35 C  py              354      2.678720  36 C  py        
+   512     -2.678720  49 C  py              526     -2.678720  50 C  py        
+   278     -1.603708  29 C  s               292      1.603708  30 C  s         
+
+ Vector  801  Occ=0.000000D+00  E= 2.847923D+00  Symmetry=b3u
+              MO Center= -2.6D-07, -1.3D-09,  6.3D-12, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      2.754784  16 C  s               158      2.754784  17 C  s         
+   704     -2.754784  68 C  s               718     -2.754784  69 C  s         
+   204     -2.550451  22 C  s               218     -2.550451  23 C  s         
+   644      2.550451  62 C  s               658      2.550451  63 C  s         
+   264      2.018380  28 N  s               598     -2.018380  57 N  s         
+
+ Vector  802  Occ=0.000000D+00  E= 2.850359D+00  Symmetry=ag
+              MO Center=  2.6D-07, -7.6D-11, -6.1D-13, r^2= 6.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      2.826922  16 C  s               158      2.826922  17 C  s         
+   704      2.826922  68 C  s               718      2.826922  69 C  s         
+   204     -2.784427  22 C  s               218     -2.784427  23 C  s         
+   644     -2.784427  62 C  s               658     -2.784427  63 C  s         
+    98     -2.097012  11 N  s               764     -2.097012  74 N  s         
+
+ Vector  803  Occ=0.000000D+00  E= 2.857970D+00  Symmetry=au
+              MO Center= -1.3D-09,  1.4D-10,  6.9D-14, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   399     -0.341914  39 C  d -1            413     -0.341914  40 C  d -1      
+   459      0.341914  45 C  d -1            473      0.341914  46 C  d -1      
+   373      0.328870  37 N  d  1            387     -0.328870  38 N  d  1      
+   489      0.328870  47 N  d  1            503     -0.328870  48 N  d  1      
+   343      0.291608  35 C  d -1            357      0.291608  36 C  d -1      
+
+ Vector  804  Occ=0.000000D+00  E= 2.858310D+00  Symmetry=b3u
+              MO Center=  6.3D-09,  1.3D-10, -5.3D-12, r^2= 4.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306      1.537783  31 C  s               320      1.537783  32 C  s         
+   542     -1.537783  53 C  s               556     -1.537783  54 C  s         
+   204      1.476278  22 C  s               218      1.476278  23 C  s         
+   644     -1.476278  62 C  s               658     -1.476278  63 C  s         
+    98      1.343121  11 N  s               764     -1.343121  74 N  s         
+
+ Vector  805  Occ=0.000000D+00  E= 2.866054D+00  Symmetry=b2u
+              MO Center= -2.3D-11,  4.5D-09, -2.8D-14, r^2= 8.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      3.950914   3 C  s                24     -3.950914   4 C  s         
+   838      3.950914  81 C  s               852     -3.950914  82 C  s         
+   338      2.475002  35 C  s               352     -2.475002  36 C  s         
+   510      2.475002  49 C  s               524     -2.475002  50 C  s         
+   116      2.091637  14 C  s               130     -2.091637  15 C  s         
+
+ Vector  806  Occ=0.000000D+00  E= 2.868765D+00  Symmetry=b1g
+              MO Center=  5.6D-09, -7.3D-10,  2.3D-14, r^2= 8.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      3.959319   3 C  s                24     -3.959319   4 C  s         
+   838     -3.959319  81 C  s               852      3.959319  82 C  s         
+   338      2.188994  35 C  s               352     -2.188994  36 C  s         
+   510     -2.188994  49 C  s               524      2.188994  50 C  s         
+   116      2.079375  14 C  s               130     -2.079375  15 C  s         
+
+ Vector  807  Occ=0.000000D+00  E= 2.882583D+00  Symmetry=ag
+              MO Center= -8.1D-08,  2.1D-08,  5.0D-14, r^2= 8.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204      1.605482  22 C  s               218      1.605483  23 C  s         
+   644      1.605482  62 C  s               658      1.605482  63 C  s         
+   144     -1.152053  16 C  s               158     -1.152053  17 C  s         
+   704     -1.152053  68 C  s               718     -1.152053  69 C  s         
+   232     -1.006605  24 C  s               246     -1.006605  25 C  s         
+
+ Vector  808  Occ=0.000000D+00  E= 2.886158D+00  Symmetry=b3u
+              MO Center=  9.3D-08,  7.3D-09, -1.7D-13, r^2= 7.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204     -1.891719  22 C  s               218     -1.891719  23 C  s         
+   644      1.891719  62 C  s               658      1.891719  63 C  s         
+   144      1.774668  16 C  s               158      1.774668  17 C  s         
+   704     -1.774668  68 C  s               718     -1.774668  69 C  s         
+   145      0.771477  16 C  px              159      0.771477  17 C  px        
+
+ Vector  809  Occ=0.000000D+00  E= 2.886796D+00  Symmetry=b2u
+              MO Center= -1.2D-08, -2.2D-08,  1.2D-13, r^2= 7.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      2.660800  16 C  s               158     -2.660800  17 C  s         
+   704      2.660800  68 C  s               718     -2.660800  69 C  s         
+   204     -2.538767  22 C  s               218      2.538767  23 C  s         
+   644     -2.538767  62 C  s               658      2.538767  63 C  s         
+   338     -2.066624  35 C  s               352      2.066624  36 C  s         
+
+ Vector  810  Occ=0.000000D+00  E= 2.894331D+00  Symmetry=ag
+              MO Center= -4.8D-08, -3.1D-10,  2.4D-13, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      1.984012  16 C  s               158      1.984012  17 C  s         
+   704      1.984012  68 C  s               718      1.984012  69 C  s         
+   204     -1.559380  22 C  s               218     -1.559380  23 C  s         
+   644     -1.559380  62 C  s               658     -1.559380  63 C  s         
+   278      1.502614  29 C  s               292      1.502614  30 C  s         
+
+ Vector  811  Occ=0.000000D+00  E= 2.895845D+00  Symmetry=b1g
+              MO Center= -2.3D-09, -5.8D-09,  5.4D-14, r^2= 7.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      2.451392  16 C  s               158     -2.451392  17 C  s         
+   704     -2.451392  68 C  s               718      2.451392  69 C  s         
+   204     -2.225689  22 C  s               218      2.225689  23 C  s         
+   644      2.225689  62 C  s               658     -2.225689  63 C  s         
+   278      2.034975  29 C  s               292     -2.034975  30 C  s         
+
+ Vector  812  Occ=0.000000D+00  E= 2.907918D+00  Symmetry=b3u
+              MO Center=  4.1D-08,  2.3D-09,  2.1D-12, r^2= 5.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      2.135632  29 C  s               292      2.135632  30 C  s         
+   570     -2.135632  55 C  s               584     -2.135632  56 C  s         
+   306     -1.804314  31 C  s               320     -1.804314  32 C  s         
+   542      1.804314  53 C  s               556      1.804314  54 C  s         
+   144      1.453156  16 C  s               158      1.453156  17 C  s         
+
+ Vector  813  Occ=0.000000D+00  E= 2.917857D+00  Symmetry=b1g
+              MO Center=  5.0D-08, -7.5D-10,  4.0D-13, r^2= 3.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   394      2.867592  39 C  s               408     -2.867592  40 C  s         
+   454     -2.867592  45 C  s               468      2.867592  46 C  s         
+   396      2.329562  39 C  py              410      2.329562  40 C  py        
+   456     -2.329562  45 C  py              470     -2.329562  46 C  py        
+    10     -1.999171   3 C  s                24      1.999171   4 C  s         
+
+ Vector  814  Occ=0.000000D+00  E= 2.926643D+00  Symmetry=ag
+              MO Center= -1.2D-09,  3.5D-11, -1.4D-12, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      6.298133  42 C  s               438      6.298133  43 C  s         
+   394     -3.872545  39 C  s               408     -3.872545  40 C  s         
+   454     -3.872545  45 C  s               468     -3.872545  46 C  s         
+   426      2.462828  42 C  py              440     -2.462828  43 C  py        
+   395     -1.736979  39 C  px              409     -1.736979  40 C  px        
+
+ Vector  815  Occ=0.000000D+00  E= 2.928812D+00  Symmetry=b2u
+              MO Center= -4.0D-08,  8.0D-10, -1.6D-13, r^2= 8.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      3.142586   3 C  s                24     -3.142586   4 C  s         
+   838      3.142586  81 C  s               852     -3.142586  82 C  s         
+    42     -2.481795   7 C  s                56      2.481795   8 C  s         
+   806     -2.481795  77 C  s               820      2.481795  78 C  s         
+   232     -1.847420  24 C  s               246      1.847420  25 C  s         
+
+ Vector  816  Occ=0.000000D+00  E= 2.941760D+00  Symmetry=b2u
+              MO Center=  4.8D-09,  2.8D-10,  2.8D-13, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424     -2.761398  42 C  s               438      2.761398  43 C  s         
+   306      2.741194  31 C  s               320     -2.741194  32 C  s         
+   542      2.741194  53 C  s               556     -2.741194  54 C  s         
+   338     -2.452977  35 C  s               352      2.452977  36 C  s         
+   510     -2.452977  49 C  s               524      2.452977  50 C  s         
+
+ Vector  817  Occ=0.000000D+00  E= 2.944281D+00  Symmetry=b1g
+              MO Center=  4.9D-11,  1.2D-09, -1.1D-13, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      2.995250   3 C  s                24     -2.995250   4 C  s         
+   838     -2.995250  81 C  s               852      2.995250  82 C  s         
+    42     -2.844633   7 C  s                56      2.844633   8 C  s         
+   806      2.844633  77 C  s               820     -2.844633  78 C  s         
+   232     -2.072938  24 C  s               246      2.072938  25 C  s         
+
+ Vector  818  Occ=0.000000D+00  E= 2.946596D+00  Symmetry=b3u
+              MO Center=  9.3D-10, -2.5D-09, -2.5D-12, r^2= 8.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      3.060053   9 C  s                84      3.060053  10 C  s         
+   778     -3.060053  75 C  s               792     -3.060053  76 C  s         
+    42     -2.611002   7 C  s                56     -2.611002   8 C  s         
+   806      2.611002  77 C  s               820      2.611002  78 C  s         
+   116     -2.473889  14 C  s               130     -2.473889  15 C  s         
+
+ Vector  819  Occ=0.000000D+00  E= 2.946795D+00  Symmetry=ag
+              MO Center=  1.1D-09,  1.5D-10,  1.2D-13, r^2= 9.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      3.077266   9 C  s                84      3.077266  10 C  s         
+   778      3.077266  75 C  s               792      3.077266  76 C  s         
+    42     -2.688478   7 C  s                56     -2.688478   8 C  s         
+   806     -2.688478  77 C  s               820     -2.688478  78 C  s         
+   116     -2.370881  14 C  s               130     -2.370881  15 C  s         
+
+ Vector  820  Occ=0.000000D+00  E= 2.947254D+00  Symmetry=b1g
+              MO Center=  2.0D-11, -2.3D-10,  6.8D-14, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338      1.351861  35 C  s               352     -1.351861  36 C  s         
+   510     -1.351861  49 C  s               524      1.351861  50 C  s         
+   306     -1.297467  31 C  s               320      1.297467  32 C  s         
+   542      1.297467  53 C  s               556     -1.297467  54 C  s         
+   100     -1.240605  11 N  py              766      1.240605  74 N  py        
+
+ Vector  821  Occ=0.000000D+00  E= 2.951510D+00  Symmetry=b2u
+              MO Center= -2.3D-09, -6.7D-10,  2.9D-13, r^2= 8.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      3.414959  42 C  s               438     -3.414959  43 C  s         
+   338      2.801640  35 C  s               352     -2.801640  36 C  s         
+   510      2.801640  49 C  s               524     -2.801640  50 C  s         
+   394     -2.194460  39 C  s               408      2.194460  40 C  s         
+   454     -2.194460  45 C  s               468      2.194460  46 C  s         
+
+ Vector  822  Occ=0.000000D+00  E= 2.976944D+00  Symmetry=b2u
+              MO Center= -4.6D-09,  1.5D-09,  3.4D-13, r^2= 3.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338      3.651616  35 C  s               352     -3.651616  36 C  s         
+   510      3.651616  49 C  s               524     -3.651616  50 C  s         
+   340      3.620904  35 C  py              354      3.620904  36 C  py        
+   512      3.620904  49 C  py              526      3.620904  50 C  py        
+   394     -3.575031  39 C  s               408      3.575031  40 C  s         
+
+ Vector  823  Occ=0.000000D+00  E= 2.978780D+00  Symmetry=b1g
+              MO Center= -9.2D-11,  1.3D-09,  3.3D-14, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278     -2.097177  29 C  s               292      2.097177  30 C  s         
+   570      2.097177  55 C  s               584     -2.097177  56 C  s         
+   232      2.020308  24 C  s               246     -2.020308  25 C  s         
+   616     -2.020308  60 C  s               630      2.020308  61 C  s         
+    70      1.778020   9 C  s                84     -1.778020  10 C  s         
+
+ Vector  824  Occ=0.000000D+00  E= 2.984773D+00  Symmetry=b3u
+              MO Center=  1.5D-10, -7.3D-10, -1.0D-13, r^2= 7.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      2.135173  11 N  s               306     -2.143977  31 C  s         
+   320     -2.143977  32 C  s               542      2.143977  53 C  s         
+   556      2.143977  54 C  s               764     -2.135173  74 N  s         
+   176      1.705927  20 N  s               190      1.705927  21 N  s         
+   672     -1.705927  64 N  s               686     -1.705927  65 N  s         
+
+ Vector  825  Occ=0.000000D+00  E= 2.985855D+00  Symmetry=ag
+              MO Center=  2.2D-12, -1.2D-10,  6.6D-13, r^2= 8.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      2.195263  11 N  s               764      2.195263  74 N  s         
+   204     -1.584652  22 C  s               218     -1.584652  23 C  s         
+   644     -1.584652  62 C  s               658     -1.584652  63 C  s         
+   176      1.469443  20 N  s               190      1.469443  21 N  s         
+   672      1.469443  64 N  s               686      1.469443  65 N  s         
+
+ Vector  826  Occ=0.000000D+00  E= 2.987587D+00  Symmetry=b3u
+              MO Center=  8.8D-08,  2.7D-09, -7.0D-12, r^2= 5.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      2.466799  28 N  s               598     -2.466799  57 N  s         
+   232     -2.231967  24 C  s               246     -2.231967  25 C  s         
+   616      2.231967  60 C  s               630      2.231967  61 C  s         
+   278      2.217345  29 C  s               292      2.217345  30 C  s         
+   570     -2.217346  55 C  s               584     -2.217346  56 C  s         
+
+ Vector  827  Occ=0.000000D+00  E= 2.987920D+00  Symmetry=b2u
+              MO Center= -8.0D-10, -2.9D-10, -2.9D-15, r^2= 7.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338     -2.870434  35 C  s               352      2.870434  36 C  s         
+   510     -2.870434  49 C  s               524      2.870434  50 C  s         
+   232     -2.791952  24 C  s               246      2.791952  25 C  s         
+   616     -2.791952  60 C  s               630      2.791952  61 C  s         
+   116      2.731916  14 C  s               130     -2.731916  15 C  s         
+
+ Vector  828  Occ=0.000000D+00  E= 2.995279D+00  Symmetry=ag
+              MO Center= -8.9D-08,  6.9D-13, -2.2D-13, r^2= 4.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      2.964625  28 N  s               598      2.964625  57 N  s         
+   278      2.767189  29 C  s               292      2.767189  30 C  s         
+   570      2.767189  55 C  s               584      2.767189  56 C  s         
+   306     -2.608448  31 C  s               320     -2.608448  32 C  s         
+   542     -2.608448  53 C  s               556     -2.608448  54 C  s         
+
+ Vector  829  Occ=0.000000D+00  E= 2.999412D+00  Symmetry=b1g
+              MO Center=  8.6D-12, -8.2D-11,  7.3D-14, r^2= 4.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338      4.816304  35 C  s               352     -4.816304  36 C  s         
+   510     -4.816304  49 C  s               524      4.816304  50 C  s         
+   306     -2.543578  31 C  s               320      2.543578  32 C  s         
+   542      2.543578  53 C  s               556     -2.543578  54 C  s         
+   339     -2.384247  35 C  px              353      2.384247  36 C  px        
+
+ Vector  830  Occ=0.000000D+00  E= 3.020119D+00  Symmetry=b1g
+              MO Center=  3.6D-12, -7.9D-10,  7.3D-14, r^2= 8.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      3.166899   3 C  s                24     -3.166899   4 C  s         
+   838     -3.166899  81 C  s               852      3.166899  82 C  s         
+    42     -1.933092   7 C  s                56      1.933092   8 C  s         
+   806      1.933092  77 C  s               820     -1.933092  78 C  s         
+   176      1.825978  20 N  s               190     -1.825978  21 N  s         
+
+ Vector  831  Occ=0.000000D+00  E= 3.022571D+00  Symmetry=b2u
+              MO Center=  3.7D-10, -6.5D-10,  1.4D-13, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      2.858302   3 C  s                24     -2.858302   4 C  s         
+   838      2.858302  81 C  s               852     -2.858302  82 C  s         
+   394     -1.965950  39 C  s               408      1.965950  40 C  s         
+   454     -1.965950  45 C  s               468      1.965950  46 C  s         
+   424      1.847880  42 C  s               438     -1.847880  43 C  s         
+
+ Vector  832  Occ=0.000000D+00  E= 3.045125D+00  Symmetry=b3u
+              MO Center=  5.2D-09,  1.0D-09,  2.5D-11, r^2= 2.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   232      1.572843  24 C  s               246      1.572843  25 C  s         
+   616     -1.572843  60 C  s               630     -1.572843  61 C  s         
+   264     -1.477275  28 N  s               598      1.477275  57 N  s         
+   144      1.204728  16 C  s               158      1.204728  17 C  s         
+   704     -1.204728  68 C  s               718     -1.204728  69 C  s         
+
+ Vector  833  Occ=0.000000D+00  E= 3.085584D+00  Symmetry=ag
+              MO Center= -1.0D-08,  3.0D-09, -1.3D-13, r^2= 6.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144     -1.868002  16 C  s               158     -1.868002  17 C  s         
+   704     -1.868002  68 C  s               718     -1.868002  69 C  s         
+   204      1.788909  22 C  s               218      1.788909  23 C  s         
+   644      1.788909  62 C  s               658      1.788909  63 C  s         
+   116      1.738714  14 C  s               130      1.738714  15 C  s         
+
+ Vector  834  Occ=0.000000D+00  E= 3.092615D+00  Symmetry=ag
+              MO Center=  1.6D-09,  1.7D-12,  4.6D-13, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      1.628370  42 C  s               438      1.628370  43 C  s         
+   306     -1.235001  31 C  s               320     -1.235001  32 C  s         
+   542     -1.235001  53 C  s               556     -1.235001  54 C  s         
+   339     -1.031689  35 C  px              353     -1.031689  36 C  px        
+   511      1.031689  49 C  px              525      1.031689  50 C  px        
+
+ Vector  835  Occ=0.000000D+00  E= 3.100485D+00  Symmetry=b3u
+              MO Center= -2.8D-10,  2.4D-09, -5.3D-12, r^2= 5.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204      1.494446  22 C  s               218      1.494446  23 C  s         
+   644     -1.494446  62 C  s               658     -1.494446  63 C  s         
+   144     -1.479286  16 C  s               158     -1.479286  17 C  s         
+   704      1.479286  68 C  s               718      1.479286  69 C  s         
+   116      1.398752  14 C  s               130      1.398752  15 C  s         
+
+ Vector  836  Occ=0.000000D+00  E= 3.118393D+00  Symmetry=b2u
+              MO Center=  3.3D-10, -2.1D-09, -5.2D-14, r^2= 6.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      3.399064  42 C  s               438     -3.399064  43 C  s         
+   394     -2.386151  39 C  s               408      2.386151  40 C  s         
+   454     -2.386151  45 C  s               468      2.386151  46 C  s         
+   338     -1.953879  35 C  s               352      1.953879  36 C  s         
+   510     -1.953879  49 C  s               524      1.953879  50 C  s         
+
+ Vector  837  Occ=0.000000D+00  E= 3.125881D+00  Symmetry=b1g
+              MO Center=  2.2D-11, -2.1D-09, -1.7D-13, r^2= 7.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338      2.532190  35 C  s               352     -2.532190  36 C  s         
+   510     -2.532190  49 C  s               524      2.532190  50 C  s         
+   306     -1.694611  31 C  s               320      1.694611  32 C  s         
+   396     -1.694591  39 C  py              410     -1.694591  40 C  py        
+   456      1.694591  45 C  py              470      1.694591  46 C  py        
+
+ Vector  838  Occ=0.000000D+00  E= 3.137389D+00  Symmetry=ag
+              MO Center=  3.4D-09,  6.5D-11, -3.8D-13, r^2= 4.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      1.369646  29 C  s               292      1.369646  30 C  s         
+   570      1.369646  55 C  s               584      1.369646  56 C  s         
+   338      1.198744  35 C  s               352      1.198744  36 C  s         
+   510      1.198744  49 C  s               524      1.198744  50 C  s         
+   306     -1.176968  31 C  s               320     -1.176968  32 C  s         
+
+ Vector  839  Occ=0.000000D+00  E= 3.144118D+00  Symmetry=b2u
+              MO Center=  2.5D-11, -9.9D-10, -8.3D-14, r^2= 8.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      2.963489  42 C  s               438     -2.963489  43 C  s         
+    70     -2.031864   9 C  s                84      2.031864  10 C  s         
+   778     -2.031864  75 C  s               792      2.031864  76 C  s         
+   394     -2.000588  39 C  s               408      2.000588  40 C  s         
+   454     -2.000588  45 C  s               468      2.000588  46 C  s         
+
+ Vector  840  Occ=0.000000D+00  E= 3.144249D+00  Symmetry=b3u
+              MO Center=  1.3D-10,  8.9D-10,  4.5D-13, r^2= 4.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      1.486645  29 C  s               292      1.486645  30 C  s         
+   570     -1.486645  55 C  s               584     -1.486645  56 C  s         
+   306     -1.254517  31 C  s               320     -1.254517  32 C  s         
+   542      1.254517  53 C  s               556      1.254517  54 C  s         
+   338      1.052169  35 C  s               352      1.052169  36 C  s         
+
+ Vector  841  Occ=0.000000D+00  E= 3.147249D+00  Symmetry=b1g
+              MO Center= -5.3D-12, -2.9D-09,  6.5D-14, r^2= 9.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      1.857031   9 C  s                84     -1.857031  10 C  s         
+   778     -1.857031  75 C  s               792      1.857031  76 C  s         
+    42     -1.228857   7 C  s                56      1.228857   8 C  s         
+   806      1.228857  77 C  s               820     -1.228857  78 C  s         
+   204      1.218845  22 C  s               218     -1.218845  23 C  s         
+
+ Vector  842  Occ=0.000000D+00  E= 3.159384D+00  Symmetry=b2u
+              MO Center= -4.6D-11,  1.3D-10, -3.1D-13, r^2= 5.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      5.506637  42 C  s               438     -5.506637  43 C  s         
+   394     -4.213054  39 C  s               408      4.213054  40 C  s         
+   454     -4.213054  45 C  s               468      4.213054  46 C  s         
+   338     -2.657101  35 C  s               352      2.657101  36 C  s         
+   510     -2.657101  49 C  s               524      2.657101  50 C  s         
+
+ Vector  843  Occ=0.000000D+00  E= 3.171855D+00  Symmetry=b1g
+              MO Center= -1.2D-11,  9.7D-10,  2.0D-13, r^2= 3.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338      3.734357  35 C  s               352     -3.734357  36 C  s         
+   510     -3.734357  49 C  s               524      3.734357  50 C  s         
+   339     -3.091506  35 C  px              353      3.091506  36 C  px        
+   511     -3.091506  49 C  px              525      3.091506  50 C  px        
+   306     -2.734221  31 C  s               320      2.734221  32 C  s         
+
+ Vector  844  Occ=0.000000D+00  E= 3.186496D+00  Symmetry=b2u
+              MO Center=  3.4D-10, -5.1D-11,  1.0D-13, r^2= 3.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   394      5.645090  39 C  s               408     -5.645090  40 C  s         
+   454      5.645090  45 C  s               468     -5.645090  46 C  s         
+   424     -5.437777  42 C  s               438      5.437777  43 C  s         
+   426     -2.890610  42 C  py              440     -2.890610  43 C  py        
+   338      2.712155  35 C  s               352     -2.712155  36 C  s         
+
+ Vector  845  Occ=0.000000D+00  E= 3.192326D+00  Symmetry=b1g
+              MO Center=  1.4D-11, -1.7D-09, -6.8D-14, r^2= 5.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   340      2.583608  35 C  py              354      2.583608  36 C  py        
+   396     -2.582609  39 C  py              410     -2.582609  40 C  py        
+   456      2.582609  45 C  py              470      2.582609  46 C  py        
+   512     -2.583608  49 C  py              526     -2.583608  50 C  py        
+   338      2.547400  35 C  s               352     -2.547400  36 C  s         
+
+ Vector  846  Occ=0.000000D+00  E= 3.215683D+00  Symmetry=ag
+              MO Center= -1.3D-07,  2.2D-09,  1.4D-14, r^2= 8.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      0.896834   9 C  s                84      0.896834  10 C  s         
+   778      0.896834  75 C  s               792      0.896834  76 C  s         
+   116     -0.693815  14 C  s               130     -0.693815  15 C  s         
+   732     -0.693815  70 C  s               746     -0.693815  71 C  s         
+   278     -0.633515  29 C  s               292     -0.633515  30 C  s         
+
+ Vector  847  Occ=0.000000D+00  E= 3.218156D+00  Symmetry=b3u
+              MO Center=  1.3D-07,  1.2D-09, -1.2D-14, r^2= 8.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      0.879548   9 C  s                84      0.879548  10 C  s         
+   778     -0.879548  75 C  s               792     -0.879548  76 C  s         
+   116     -0.704704  14 C  s               130     -0.704704  15 C  s         
+   732      0.704704  70 C  s               746      0.704704  71 C  s         
+   117      0.590748  14 C  px              131      0.590748  15 C  px        
+
+ Vector  848  Occ=0.000000D+00  E= 3.248034D+00  Symmetry=b2u
+              MO Center=  1.0D-10, -2.2D-09,  1.2D-13, r^2= 6.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306      2.155181  31 C  s               320     -2.155181  32 C  s         
+   542      2.155181  53 C  s               556     -2.155181  54 C  s         
+   424     -1.831467  42 C  s               438      1.831467  43 C  s         
+   278     -1.392875  29 C  s               292      1.392875  30 C  s         
+   570     -1.392875  55 C  s               584      1.392875  56 C  s         
+
+ Vector  849  Occ=0.000000D+00  E= 3.275641D+00  Symmetry=b1g
+              MO Center=  8.6D-09, -2.1D-09, -8.1D-14, r^2= 7.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396      1.563094  39 C  py              410      1.563094  40 C  py        
+   456     -1.563094  45 C  py              470     -1.563094  46 C  py        
+   340     -1.281571  35 C  py              354     -1.281571  36 C  py        
+   512      1.281571  49 C  py              526      1.281571  50 C  py        
+   278      1.253056  29 C  s               292     -1.253056  30 C  s         
+
+ Vector  850  Occ=0.000000D+00  E= 3.290011D+00  Symmetry=ag
+              MO Center=  1.5D-07, -7.5D-11, -1.8D-13, r^2= 4.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306     -0.931629  31 C  s               320     -0.931629  32 C  s         
+   542     -0.931629  53 C  s               556     -0.931629  54 C  s         
+   338      0.919543  35 C  s               352      0.919543  36 C  s         
+   510      0.919543  49 C  s               524      0.919543  50 C  s         
+   232      0.876392  24 C  s               246      0.876392  25 C  s         
+
+ Vector  851  Occ=0.000000D+00  E= 3.294168D+00  Symmetry=b3u
+              MO Center= -1.5D-07,  4.2D-10,  1.6D-12, r^2= 4.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   232      0.871540  24 C  s               246      0.871540  25 C  s         
+   616     -0.871540  60 C  s               630     -0.871540  61 C  s         
+   338      0.836831  35 C  s               352      0.836831  36 C  s         
+   510     -0.836831  49 C  s               524     -0.836831  50 C  s         
+   306     -0.809842  31 C  s               320     -0.809842  32 C  s         
+
+ Vector  852  Occ=0.000000D+00  E= 3.330632D+00  Symmetry=b2u
+              MO Center= -4.3D-08, -7.2D-10,  1.3D-13, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306      1.447306  31 C  s               320     -1.447306  32 C  s         
+   542      1.447306  53 C  s               556     -1.447306  54 C  s         
+   234      1.220481  24 C  py              248      1.220481  25 C  py        
+   618      1.220481  60 C  py              632      1.220481  61 C  py        
+   424     -1.201290  42 C  s               438      1.201290  43 C  s         
+
+ Vector  853  Occ=0.000000D+00  E= 3.359775D+00  Symmetry=b1g
+              MO Center=  3.5D-08, -3.3D-10,  8.3D-14, r^2= 4.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      1.563664  29 C  s               292     -1.563664  30 C  s         
+   570     -1.563664  55 C  s               584      1.563664  56 C  s         
+   340     -1.402463  35 C  py              354     -1.402463  36 C  py        
+   512      1.402463  49 C  py              526      1.402463  50 C  py        
+   306     -1.301033  31 C  s               320      1.301033  32 C  s         
+
+ Vector  854  Occ=0.000000D+00  E= 3.409839D+00  Symmetry=b2u
+              MO Center= -2.3D-10,  3.3D-10,  3.4D-14, r^2= 4.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338      1.582310  35 C  s               352     -1.582310  36 C  s         
+   510      1.582310  49 C  s               524     -1.582310  50 C  s         
+   307     -1.380526  31 C  px              321      1.380526  32 C  px        
+   543      1.380526  53 C  px              557     -1.380526  54 C  px        
+   266      1.031166  28 N  py              600      1.031166  57 N  py        
+
+ Vector  855  Occ=0.000000D+00  E= 3.444209D+00  Symmetry=ag
+              MO Center= -4.1D-07,  3.2D-09,  7.0D-14, r^2= 6.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      1.126626  29 C  s               292      1.126626  30 C  s         
+   570      1.126626  55 C  s               584      1.126626  56 C  s         
+   306     -0.848356  31 C  s               320     -0.848356  32 C  s         
+   542     -0.848356  53 C  s               556     -0.848356  54 C  s         
+   232     -0.830160  24 C  s               246     -0.830160  25 C  s         
+
+ Vector  856  Occ=0.000000D+00  E= 3.444476D+00  Symmetry=b3u
+              MO Center=  4.4D-07,  2.0D-08, -3.5D-14, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      1.124911  29 C  s               292      1.124911  30 C  s         
+   570     -1.124911  55 C  s               584     -1.124911  56 C  s         
+   232     -0.836992  24 C  s               246     -0.836992  25 C  s         
+   616      0.836992  60 C  s               630      0.836992  61 C  s         
+   306     -0.824314  31 C  s               320     -0.824314  32 C  s         
+
+ Vector  857  Occ=0.000000D+00  E= 3.446783D+00  Symmetry=b1g
+              MO Center= -1.2D-08, -1.6D-08, -2.6D-14, r^2= 8.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      1.475013   9 C  s                84     -1.475013  10 C  s         
+   778     -1.475013  75 C  s               792      1.475013  76 C  s         
+    43     -1.300534   7 C  px               57      1.300534   8 C  px        
+   807     -1.300534  77 C  px              821      1.300534  78 C  px        
+   100     -1.170399  11 N  py              766      1.170399  74 N  py        
+
+ Vector  858  Occ=0.000000D+00  E= 3.459660D+00  Symmetry=ag
+              MO Center= -1.0D-08, -1.7D-10,  8.2D-14, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   118      1.123787  14 C  py              132     -1.123787  15 C  py        
+   734      1.123787  70 C  py              748     -1.123787  71 C  py        
+   177      1.093807  20 N  px              191      1.093807  21 N  px        
+   234     -1.088712  24 C  py              248      1.088712  25 C  py        
+   618     -1.088712  60 C  py              632      1.088712  61 C  py        
+
+ Vector  859  Occ=0.000000D+00  E= 3.459778D+00  Symmetry=b3u
+              MO Center= -1.1D-08, -1.5D-09,  1.6D-13, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   118      1.121044  14 C  py              132     -1.121044  15 C  py        
+   734     -1.121044  70 C  py              748      1.121044  71 C  py        
+   177      1.092098  20 N  px              191      1.092098  21 N  px        
+   673      1.092098  64 N  px              687      1.092098  65 N  px        
+   234     -1.079282  24 C  py              248      1.079282  25 C  py        
+
+ Vector  860  Occ=0.000000D+00  E= 3.472937D+00  Symmetry=b2u
+              MO Center=  1.3D-08, -2.4D-09,  5.7D-14, r^2= 7.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      1.514722   9 C  s                84     -1.514722  10 C  s         
+   778      1.514722  75 C  s               792     -1.514722  76 C  s         
+    43     -1.273795   7 C  px               57      1.273795   8 C  px        
+   807      1.273795  77 C  px              821     -1.273795  78 C  px        
+   100     -1.101241  11 N  py              766     -1.101241  74 N  py        
+
+ Vector  861  Occ=0.000000D+00  E= 3.511284D+00  Symmetry=b1g
+              MO Center= -1.2D-09, -1.1D-09,  1.2D-13, r^2= 4.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396     -1.593956  39 C  py              410     -1.593956  40 C  py        
+   456      1.593956  45 C  py              470      1.593956  46 C  py        
+   307      1.551280  31 C  px              321     -1.551280  32 C  px        
+   543      1.551280  53 C  px              557     -1.551280  54 C  px        
+   266     -1.253407  28 N  py              600      1.253407  57 N  py        
+
+ Vector  862  Occ=0.000000D+00  E= 3.558496D+00  Symmetry=b2u
+              MO Center=  9.2D-11, -3.1D-10,  2.8D-15, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   394      1.616967  39 C  s               408     -1.616967  40 C  s         
+   454      1.616967  45 C  s               468     -1.616967  46 C  s         
+   424     -1.585849  42 C  s               438      1.585849  43 C  s         
+   339      1.418500  35 C  px              353     -1.418500  36 C  px        
+   511     -1.418500  49 C  px              525      1.418500  50 C  px        
+
+ Vector  863  Occ=0.000000D+00  E= 3.623983D+00  Symmetry=b2u
+              MO Center=  1.7D-09,  6.2D-12,  6.0D-14, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396      1.535158  39 C  py              410      1.535158  40 C  py        
+   456      1.535158  45 C  py              470      1.535158  46 C  py        
+   307     -1.267714  31 C  px              321      1.267714  32 C  px        
+   543      1.267714  53 C  px              557     -1.267714  54 C  px        
+   340     -1.249177  35 C  py              354     -1.249177  36 C  py        
+
+ Vector  864  Occ=0.000000D+00  E= 3.652838D+00  Symmetry=b1g
+              MO Center= -1.7D-09, -4.6D-11, -1.1D-13, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338     -1.091922  35 C  s               352      1.091922  36 C  s         
+   510      1.091922  49 C  s               524     -1.091922  50 C  s         
+   307      1.069805  31 C  px              321     -1.069805  32 C  px        
+   543      1.069805  53 C  px              557     -1.069805  54 C  px        
+   278      0.994780  29 C  s               292     -0.994780  30 C  s         
+
 
  center of mass
  --------------
- x =  -0.00000000 y =   0.00000000 z =   0.00000000
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-       14339.845545355523           0.000000000000           0.000000000000
-           0.000000000000      145931.325740887376           0.000000000000
-           0.000000000000           0.000000000000      160271.171286242810
- 
+       14339.845545355545           0.000000000000           0.000000000000
+           0.000000000000      145931.325740887638           0.000000000000
+           0.000000000000           0.000000000000      160271.171286243130
+
      Multipole analysis of the density
      ---------------------------------
- 
+
      L   x y z        total         alpha         beta         nuclear
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000   -193.000000   -193.000000    386.000000
- 
+
      1   1 0 0      0.000000      0.000000      0.000000     -0.000000
-     1   0 1 0      0.000000      0.000000      0.000000      0.000000
-     1   0 0 1      0.000000      0.000000      0.000000      0.000000
- 
-     2   2 0 0   -145.252993 -38269.364389 -38269.364389  76393.475784
+     1   0 1 0     -0.000000     -0.000000     -0.000000      0.000000
+     1   0 0 1     -0.000000     -0.000000     -0.000000      0.000000
+
+     2   2 0 0   -145.313032 -38269.394408 -38269.394408  76393.475784
      2   1 1 0      0.000000      0.000000      0.000000      0.000000
      2   1 0 1      0.000000      0.000000      0.000000      0.000000
-     2   0 2 0   -185.469043  -3955.497077  -3955.497077   7725.525112
-     2   0 1 1      0.000000      0.000000      0.000000      0.000000
-     2   0 0 2   -250.868335   -125.434168   -125.434168      0.000000
- 
+     2   0 2 0   -185.712154  -3955.618633  -3955.618633   7725.525112
+     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 0 2   -250.849613   -125.424807   -125.424807      0.000000
+
   int_init: cando_txs set to always be  F
                                 NWChem TDDFT Module
                                 -------------------
- 
- 
+
+
+                     p2ta_VEMExc_StressTest: Porphyrin in DMSO
+
+
             General Information
             -------------------
-           No. of orbitals :  1728
-            Alpha orbitals :   864
-             Beta orbitals :   864
-        Alpha frozen cores :     0
-         Beta frozen cores :     0
-     Alpha frozen virtuals :     0
-      Beta frozen virtuals :     0
-         Spin multiplicity :     1
-    Number of AO functions :   864
+           No. of orbitals :    1728
+            Alpha orbitals :     864
+             Beta orbitals :     864
+        Alpha frozen cores :       0
+         Beta frozen cores :       0
+     Alpha frozen virtuals :       0
+      Beta frozen virtuals :       0
+         Spin multiplicity :       1
+    Number of AO functions :     864
         Use of symmetry is : off
       Symmetry adaption is : on 
-         Schwarz screening : 0.10D-07
- 
+         Schwarz screening :  0.10D-07
+
               XC Information
               --------------
               Hartree-Fock (Exact) Exchange   1.00          
@@ -10776,23 +20388,25 @@ Iterative solution of linear equations
            Alpha           :  0.00
            Beta            :  1.00
            Gamma           :  0.33
- 
+
              TDDFT Information
              -----------------
           Calculation type : TDDFT             
          Wavefunction type : Restricted singlets
-          No. of electrons :   386
-           Alpha electrons :   193
-            Beta electrons :   193
-              No. of roots :     5
-          Max subspacesize :  5000
-            Max iterations :   100
-               Target root :     1
+          No. of electrons :     386
+           Alpha electrons :     193
+            Beta electrons :     193
+              No. of roots :       5
+          Max subspacesize :    5000
+            Max iterations :     100
+               Target root :       1
            Target symmetry : none
       Symmetry restriction : off
                  Algorithm : Incore multiple tensor contraction
-        Davidson threshold : 0.10D-03
- 
+        Davidson threshold :  0.10D-03
+ in cosmo_initialize ...
+ calling solv_data for solv:dmso    
+
  solvent parameters
  solvname_short: dmso    
  solvname_long:  dimethylsulfoxide                  
@@ -10986,27 +20600,30 @@ Iterative solution of linear equations
  number of -cosmo- surface points =     3464
  molecular surface =    715.772 angstrom**2
  molecular volume  =    412.758 angstrom**3
+ nat:                    84
+ ixmem:                360248
+ calling mnsol_interface()
  G(SMD-CDS) energy (kcal/mol)  =    -0.683
  SMD-CDS SASA (angstrom**2)    =   768.830
 
- 
+
             Memory Information
             ------------------
-          Available GA space size is      110099723112 doubles
-          Available MA space size is         170355020 doubles
+          Available GA space size is        5705136312 doubles
+          Available MA space size is         228366972 doubles
           Length of a trial vector is       129503
           Estimated peak GA usage is        2624200854 doubles
           Estimated peak MA usage is             18000 doubles
- 
+
     5 smallest eigenvalue differences (eV) 
 --------------------------------------------------------
   No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
 --------------------------------------------------------
-    1    1  193  194 b2u      -0.255    -0.055     5.438
-    2    1  192  194 b1g      -0.262    -0.055     5.636
-    3    1  191  194 b3u      -0.265    -0.055     5.720
-    4    1  190  194 ag       -0.266    -0.055     5.731
-    5    1  193  195 b1g      -0.255    -0.043     5.767
+    1    1  193  194 b2u      -0.255    -0.055     5.436
+    2    1  192  194 b1g      -0.262    -0.055     5.634
+    3    1  191  194 b3u      -0.265    -0.055     5.719
+    4    1  190  194 ag       -0.266    -0.055     5.730
+    5    1  193  195 b1g      -0.255    -0.043     5.765
 --------------------------------------------------------
 
   Entering Davidson iterations
@@ -11014,159 +20631,172 @@ Iterative solution of linear equations
 
   Iter   NTrls   NConv    DeltaV     DeltaE      Time   
   ----  ------  ------  ---------  ---------  --------- 
-    1      5       0     0.22E+00   0.10+100       14.0
-    2     15       0     0.13E+00   0.40E-01       25.3
-    3     25       0     0.88E-01   0.15E-01       25.4
-    4     35       0     0.59E-01   0.82E-02       25.3
-    5     45       0     0.44E-01   0.59E-02       25.6
-    6     55       0     0.25E-01   0.25E-02       25.2
-    7     65       0     0.15E-01   0.64E-03       25.2
-    8     75       0     0.79E-02   0.23E-03       25.1
-    9     84       1     0.20E-02   0.36E-04       23.3
-   10     92       1     0.78E-03   0.32E-05       21.4
-   11     98       3     0.28E-03   0.54E-06       17.7
-   12    101       4     0.12E-03   0.81E-07       14.0
-   13    102       5     0.64E-04   0.72E-08       12.2
+    1      5       0     0.22E+00   0.10+100      244.4
+    2     15       0     0.13E+00   0.40E-01      463.1
+    3     25       0     0.88E-01   0.15E-01      466.0
+    4     35       0     0.59E-01   0.82E-02      467.7
+    5     45       0     0.44E-01   0.59E-02      468.4
+    6     55       0     0.25E-01   0.25E-02      460.3
+    7     65       0     0.15E-01   0.64E-03      469.3
+    8     75       0     0.79E-02   0.23E-03      464.3
+    9     84       1     0.20E-02   0.36E-04      169.5
+   10     92       1     0.78E-03   0.32E-05      164.4
+   11     98       3     0.28E-03   0.54E-06      157.9
+   12    101       4     0.12E-03   0.80E-07      145.2
+   13    102       5     0.64E-04   0.71E-08      135.5
   ----  ------  ------  ---------  ---------  --------- 
   Convergence criterion met
- 
-  Ground state ag      -2419.324959488549 a.u.
- 
+
+  Ground state ag      -2419.324292796589 a.u.
+
   ----------------------------------------------------------------------------
-  Root   1 singlet b2u            0.072082090 a.u.                1.9615 eV 
+  Root   1 singlet b2u            0.072057492 a.u.                1.9608 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X -0.00000   Y  0.94055   Z  0.00000
+     Transition Moments    X  0.00000   Y -0.94535   Z -0.00000
      Transition Moments   XX -0.00000  XY -0.00000  XZ  0.00000
-     Transition Moments   YY -0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.04251
- 
-     Occ.  174  b2g ---  Virt.  200  au   0.06246 X
-     Occ.  175  b3g ---  Virt.  204  b1u -0.05772 X
-     Occ.  176  b1u ---  Virt.  201  b3g  0.07023 X
-     Occ.  177  au  ---  Virt.  205  b2g -0.06297 X
-     Occ.  189  b3g ---  Virt.  198  b1u -0.08161 X
-     Occ.  190  b1u ---  Virt.  197  b3g  0.42844 X
-     Occ.  190  b1u ---  Virt.  197  b3g  0.12541 Y
-     Occ.  191  b2g ---  Virt.  196  au   0.44918 X
-     Occ.  191  b2g ---  Virt.  196  au   0.12536 Y
-     Occ.  191  b2g ---  Virt.  202  au   0.05062 X
-     Occ.  192  au  ---  Virt.  195  b2g  0.52186 X
-     Occ.  192  au  ---  Virt.  195  b2g  0.10356 Y
-     Occ.  193  b3g ---  Virt.  194  b1u  0.54501 X
-     Occ.  193  b3g ---  Virt.  194  b1u  0.08073 Y
-     Occ.  193  b3g ---  Virt.  198  b1u -0.23641 X
-     Occ.  193  b3g ---  Virt.  198  b1u -0.06546 Y
+     Transition Moments   YY  0.00000  YZ -0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0429314762
+     Electric Quadrupole                           0.0000000000
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0429314762
+
+     Occ.  174  b2g ---  Virt.  200  au  -0.06248 X
+     Occ.  175  b3g ---  Virt.  204  b1u  0.05771 X
+     Occ.  176  b1u ---  Virt.  201  b3g -0.07025 X
+     Occ.  177  au  ---  Virt.  205  b2g  0.06296 X
+     Occ.  189  b3g ---  Virt.  198  b1u  0.08170 X
+     Occ.  190  b1u ---  Virt.  197  b3g -0.42806 X
+     Occ.  190  b1u ---  Virt.  197  b3g -0.12550 Y
+     Occ.  191  b2g ---  Virt.  196  au  -0.44879 X
+     Occ.  191  b2g ---  Virt.  196  au  -0.12545 Y
+     Occ.  191  b2g ---  Virt.  202  au  -0.05058 X
+     Occ.  192  au  ---  Virt.  195  b2g -0.52204 X
+     Occ.  192  au  ---  Virt.  195  b2g -0.10349 Y
+     Occ.  193  b3g ---  Virt.  194  b1u -0.54551 X
+     Occ.  193  b3g ---  Virt.  194  b1u -0.08068 Y
+     Occ.  193  b3g ---  Virt.  198  b1u  0.23628 X
+     Occ.  193  b3g ---  Virt.  198  b1u  0.06542 Y
   ----------------------------------------------------------------------------
-  Root   2 singlet b1g            0.072548818 a.u.                1.9742 eV 
+  Root   2 singlet b1g            0.072526357 a.u.                1.9735 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00000   Y -0.00000   Z  0.00000
+     Transition Moments   XX  0.00000  XY 12.26708  XZ  0.00000
+     Transition Moments   YY -0.00000  YZ  0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000003057
+     Magnetic Dipole                               0.0000027889
+     Total Oscillator Strength                     0.0000030946
+
+     Occ.  174  b2g ---  Virt.  201  b3g -0.07245 X
+     Occ.  175  b3g ---  Virt.  205  b2g  0.05814 X
+     Occ.  176  b1u ---  Virt.  200  au  -0.05828 X
+     Occ.  177  au  ---  Virt.  204  b1u  0.06321 X
+     Occ.  189  b3g ---  Virt.  195  b2g -0.08104 X
+     Occ.  190  b1u ---  Virt.  196  au  -0.45243 X
+     Occ.  190  b1u ---  Virt.  196  au  -0.12525 Y
+     Occ.  190  b1u ---  Virt.  200  au  -0.05238 X
+     Occ.  190  b1u ---  Virt.  202  au  -0.05236 X
+     Occ.  191  b2g ---  Virt.  197  b3g -0.43370 X
+     Occ.  191  b2g ---  Virt.  197  b3g -0.12562 Y
+     Occ.  192  au  ---  Virt.  194  b1u -0.50013 X
+     Occ.  192  au  ---  Virt.  194  b1u -0.08245 Y
+     Occ.  192  au  ---  Virt.  198  b1u  0.25436 X
+     Occ.  192  au  ---  Virt.  198  b1u  0.06666 Y
+     Occ.  193  b3g ---  Virt.  195  b2g -0.54993 X
+     Occ.  193  b3g ---  Virt.  195  b2g -0.10322 Y
+  ----------------------------------------------------------------------------
+  Root   3 singlet b3u            0.084253295 a.u.                2.2926 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.59328   Y  0.00000   Z -0.00000
+     Transition Moments   XX -0.00000  XY -0.00000  XZ -0.00000
+     Transition Moments   YY  0.00000  YZ -0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0197702799
+     Electric Quadrupole                           0.0000000000
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0197702799
+
+     Occ.  177  au  ---  Virt.  201  b3g -0.06580 X
+     Occ.  189  b3g ---  Virt.  196  au  -0.05762 X
+     Occ.  189  b3g ---  Virt.  200  au  -0.06378 X
+     Occ.  190  b1u ---  Virt.  195  b2g  0.48757 X
+     Occ.  190  b1u ---  Virt.  195  b2g  0.07424 Y
+     Occ.  191  b2g ---  Virt.  194  b1u  0.47073 X
+     Occ.  191  b2g ---  Virt.  194  b1u  0.05883 Y
+     Occ.  191  b2g ---  Virt.  198  b1u -0.23081 X
+     Occ.  192  au  ---  Virt.  197  b3g -0.45865 X
+     Occ.  192  au  ---  Virt.  197  b3g -0.09301 Y
+     Occ.  193  b3g ---  Virt.  196  au  -0.52295 X
+     Occ.  193  b3g ---  Virt.  196  au  -0.09229 Y
+  ----------------------------------------------------------------------------
+  Root   4 singlet ag             0.084920497 a.u.                2.3108 eV 
   ----------------------------------------------------------------------------
      Transition Moments    X -0.00000   Y -0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY-12.19260  XZ -0.00000
-     Transition Moments   YY -0.00000  YZ  0.00000  ZZ -0.00000
-     Dipole Oscillator Strength                         0.00000
- 
-     Occ.  174  b2g ---  Virt.  201  b3g  0.07243 X
-     Occ.  175  b3g ---  Virt.  205  b2g -0.05814 X
-     Occ.  176  b1u ---  Virt.  200  au   0.05825 X
-     Occ.  177  au  ---  Virt.  204  b1u -0.06321 X
-     Occ.  189  b3g ---  Virt.  195  b2g  0.08100 X
-     Occ.  190  b1u ---  Virt.  196  au   0.45281 X
-     Occ.  190  b1u ---  Virt.  196  au   0.12515 Y
-     Occ.  190  b1u ---  Virt.  200  au   0.05231 X
-     Occ.  190  b1u ---  Virt.  202  au   0.05238 X
-     Occ.  191  b2g ---  Virt.  197  b3g  0.43404 X
-     Occ.  191  b2g ---  Virt.  197  b3g  0.12552 Y
-     Occ.  192  au  ---  Virt.  194  b1u  0.49977 X
-     Occ.  192  au  ---  Virt.  194  b1u  0.08249 Y
-     Occ.  192  au  ---  Virt.  198  b1u -0.25441 X
-     Occ.  192  au  ---  Virt.  198  b1u -0.06671 Y
-     Occ.  193  b3g ---  Virt.  195  b2g  0.54966 X
-     Occ.  193  b3g ---  Virt.  195  b2g  0.10328 Y
-  ----------------------------------------------------------------------------
-  Root   3 singlet b3u            0.084278445 a.u.                2.2933 eV 
-  ----------------------------------------------------------------------------
-     Transition Moments    X  0.59440   Y -0.00000   Z -0.00000
-     Transition Moments   XX -0.00000  XY -0.00000  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ -0.00000
-     Dipole Oscillator Strength                         0.01985
- 
-     Occ.  177  au  ---  Virt.  201  b3g  0.06583 X
-     Occ.  189  b3g ---  Virt.  196  au   0.05765 X
-     Occ.  189  b3g ---  Virt.  200  au   0.06374 X
-     Occ.  190  b1u ---  Virt.  195  b2g -0.48752 X
-     Occ.  190  b1u ---  Virt.  195  b2g -0.07422 Y
-     Occ.  191  b2g ---  Virt.  194  b1u -0.47055 X
-     Occ.  191  b2g ---  Virt.  194  b1u -0.05880 Y
-     Occ.  191  b2g ---  Virt.  198  b1u  0.23090 X
-     Occ.  192  au  ---  Virt.  197  b3g  0.45876 X
-     Occ.  192  au  ---  Virt.  197  b3g  0.09297 Y
-     Occ.  193  b3g ---  Virt.  196  au   0.52301 X
-     Occ.  193  b3g ---  Virt.  196  au   0.09225 Y
-  ----------------------------------------------------------------------------
-  Root   4 singlet ag             0.084944727 a.u.                2.3115 eV 
-  ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z -0.00000
-     Transition Moments   XX  1.70875  XY  0.00000  XZ -0.00000
-     Transition Moments   YY -1.22878  YZ  0.00000  ZZ  0.00754
-     Dipole Oscillator Strength                         0.00000
- 
+     Transition Moments   XX  1.67940  XY -0.00000  XZ -0.00000
+     Transition Moments   YY -1.22732  YZ  0.00000  ZZ  0.00743
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000069
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0000000069
+
      Occ.  174  b2g ---  Virt.  205  b2g -0.05070 X
      Occ.  175  b3g ---  Virt.  201  b3g -0.06086 X
-     Occ.  177  au  ---  Virt.  200  au  -0.06110 X
-     Occ.  189  b3g ---  Virt.  197  b3g -0.08563 X
-     Occ.  190  b1u ---  Virt.  194  b1u  0.48368 X
-     Occ.  190  b1u ---  Virt.  194  b1u  0.05599 Y
-     Occ.  190  b1u ---  Virt.  198  b1u -0.23672 X
-     Occ.  191  b2g ---  Virt.  195  b2g  0.50607 X
-     Occ.  191  b2g ---  Virt.  195  b2g  0.07259 Y
-     Occ.  192  au  ---  Virt.  196  au  -0.48162 X
-     Occ.  192  au  ---  Virt.  196  au  -0.09322 Y
-     Occ.  193  b3g ---  Virt.  197  b3g -0.46290 X
-     Occ.  193  b3g ---  Virt.  197  b3g -0.09000 Y
+     Occ.  177  au  ---  Virt.  200  au  -0.06107 X
+     Occ.  189  b3g ---  Virt.  197  b3g -0.08564 X
+     Occ.  190  b1u ---  Virt.  194  b1u  0.48384 X
+     Occ.  190  b1u ---  Virt.  194  b1u  0.05601 Y
+     Occ.  190  b1u ---  Virt.  198  b1u -0.23664 X
+     Occ.  191  b2g ---  Virt.  195  b2g  0.50613 X
+     Occ.  191  b2g ---  Virt.  195  b2g  0.07260 Y
+     Occ.  192  au  ---  Virt.  196  au  -0.48153 X
+     Occ.  192  au  ---  Virt.  196  au  -0.09325 Y
+     Occ.  193  b3g ---  Virt.  197  b3g -0.46281 X
+     Occ.  193  b3g ---  Virt.  197  b3g -0.09004 Y
   ----------------------------------------------------------------------------
-  Root   5 singlet b2u            0.113534296 a.u.                3.0894 eV 
+  Root   5 singlet b2u            0.113469641 a.u.                3.0877 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  1.35395   Z  0.00000
-     Transition Moments   XX  0.00000  XY -0.00000  XZ -0.00000
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.13875
- 
-     Occ.  177  au  ---  Virt.  199  b2g -0.07517 X
-     Occ.  188  b2g ---  Virt.  196  au   0.09731 X
-     Occ.  188  b2g ---  Virt.  200  au  -0.08346 X
-     Occ.  189  b3g ---  Virt.  194  b1u -0.27383 X
-     Occ.  189  b3g ---  Virt.  198  b1u -0.18135 X
-     Occ.  190  b1u ---  Virt.  197  b3g -0.24232 X
-     Occ.  191  b2g ---  Virt.  196  au  -0.25124 X
-     Occ.  192  au  ---  Virt.  195  b2g -0.05309 Y
-     Occ.  192  au  ---  Virt.  199  b2g  0.22167 X
-     Occ.  193  b3g ---  Virt.  194  b1u  0.63539 X
-     Occ.  193  b3g ---  Virt.  194  b1u -0.05153 Y
-     Occ.  193  b3g ---  Virt.  198  b1u  0.52868 X
- 
+     Transition Moments    X  0.00000   Y -1.34907   Z  0.00000
+     Transition Moments   XX  0.00000  XY -0.00000  XZ  0.00000
+     Transition Moments   YY  0.00000  YZ -0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.1376752424
+     Electric Quadrupole                           0.0000000000
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.1376752424
+
+     Occ.  177  au  ---  Virt.  199  b2g  0.07509 X
+     Occ.  188  b2g ---  Virt.  196  au  -0.09698 X
+     Occ.  188  b2g ---  Virt.  200  au   0.08335 X
+     Occ.  189  b3g ---  Virt.  194  b1u  0.27419 X
+     Occ.  189  b3g ---  Virt.  198  b1u  0.18138 X
+     Occ.  190  b1u ---  Virt.  197  b3g  0.24216 X
+     Occ.  191  b2g ---  Virt.  196  au   0.25105 X
+     Occ.  192  au  ---  Virt.  195  b2g  0.05306 Y
+     Occ.  192  au  ---  Virt.  199  b2g -0.22168 X
+     Occ.  193  b3g ---  Virt.  194  b1u -0.63496 X
+     Occ.  193  b3g ---  Virt.  194  b1u  0.05154 Y
+     Occ.  193  b3g ---  Virt.  198  b1u -0.52919 X
+
               Target root =      1
           Target symmetry = none
-      Ground state energy =  -2419.324959488549
-        Excitation energy =      0.072082090116
-     Excited state energy =  -2419.252877398433
- 
- fn_civecs: 
- ./perm/p2ta-vem.civecs_singlet                                                 
-                                                                                
-                                                                                
-                   
+      Ground state energy =  -2419.324292796589
+        Excitation energy =      0.072057492475
+     Excited state energy =  -2419.252235304114
+
+  stored tddft:energy   -2419.2522353041140     
+ fn_civecs: ./p2ta-vem.civecs_singlet                                                                                                                                                                                                                                       
+  open iostat                     0
+
+  CI vectors are stored in ./p2ta-vem.civecs_singlet       
+
 
-  CI vectors are stored in ./perm/p2ta-vem.civecs_singlet  
- 
- 
                            NWChem TDDFT Gradient Module
                            ----------------------------
- 
- 
- ./perm/p2ta-vem.civecs_singlet                                                 
-                                                                                
-                                                                                
-                   
- 
+
+
+  int_init: cando_txs set to always be  F
+ ./p2ta-vem.civecs_singlet                                                                                                                                                                                                                                      
+ in cosmo_initialize ...
+ calling solv_data for solv:dmso    
+
  solvent parameters
  solvname_short: dmso    
  solvname_long:  dimethylsulfoxide                  
@@ -11360,17 +20990,23 @@ Iterative solution of linear equations
  number of -cosmo- surface points =     3464
  molecular surface =    715.772 angstrom**2
  molecular volume  =    412.758 angstrom**3
+ nat:                    84
+ ixmem:                360248
+ calling mnsol_interface()
  G(SMD-CDS) energy (kcal/mol)  =    -0.683
  SMD-CDS SASA (angstrom**2)    =   768.830
 
-  int_init: cando_txs set to always be  F
+                     p2ta_VEMExc_StressTest: Porphyrin in DMSO
+
+
  Calculated gradients of:
  Number of Singlet roots   1
- Singlet roots    1 
- 
- Start at time  cpu:     2647.0s  wall:     3225.6s
- 
-TDDFT Energy Check(  1) =       0.07208209016223
+ Singlet roots    1
+
+ Start at time  cpu:     5234.3s  wall:    11606.4s
+
+ nroot:                     1
+TDDFT Energy Check(  1) =       0.07205749246656
 
 
 Iterative solution of linear equations
@@ -11379,27 +21015,9824 @@ Iterative solution of linear equations
   Maximum subspace       40
         Iterations      250
        Convergence  1.0D-05
-        Start time   3316.1
+        Start time  12251.5
 
 
    iter   nsub   residual    time
    ----  ------  --------  ---------
-     1      1    4.14D-03    3333.6
-     2      2    1.89D-03    3352.2
-     3      3    1.49D-03    3371.3
-     4      4    1.17D-03    3390.6
-     5      5    5.06D-04    3410.2
-     6      6    3.11D-04    3429.6
-     7      7    1.24D-04    3449.9
-     8      8    3.38D-05    3470.4
-     9      9    1.57D-05    3490.9
-    10     10    5.59D-06    3511.4
+     1      1    4.15D-03   12387.6
+     2      2    1.90D-03   12522.7
+     3      3    1.50D-03   12657.9
+     4      4    1.17D-03   12793.4
+     5      5    5.09D-04   12928.8
+     6      6    3.10D-04   13064.6
+     7      7    1.24D-04   13198.9
+     8      8    3.39D-05   13333.9
+     9      9    1.56D-05   13468.8
+    10     10    5.59D-06   13605.1
   int_init: cando_txs set to always be  F
   intd_init: cando_txs set to always be  F
-     Dipole Moment    X  0.00000   Y -0.00000   Z  0.00000
- 
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total
+     -   - - -        -----
+     0   0 0 0     -0.000000
+
+     1   1 0 0      0.000000
+     1   0 1 0     -0.000000
+     1   0 0 1     -0.000000
+
+     2   2 0 0   -140.257174
+     2   1 1 0      0.000000
+     2   1 0 1      0.000000
+     2   0 2 0   -187.120426
+     2   0 1 1     -0.000000
+     2   0 0 2   -250.785733
+
+
      No. of electrons (tr(P*S)):     0.3860000E+03
- 
+
+
+                          COSMO-VEM solvation results
+                          ---------------------------
+ Reference for the VEM model:
+ Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.;
+ Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143
+
+ excitation spectrum data:  GS = initial state, ES = final state
+ iteration #2
+ (1)          GS equilibrium total free energy =     -2419.3233881016
+ (2)               GS polarization free energy =        -0.0459913934 (   -1.2515 eV)
+ (3)                 GSRF ES total free energy =     -2419.2512223740
+ (4)          GSRF ES polarization free energy =        -0.0452885987 (   -1.2324 eV)
+ (5)          GSRF excitation energy (3) - (1) =         0.0721657276 (    1.9637 eV)
+ (6)                  VEM ES total free energy =     -2419.2513029739
+ (7)           VEM ES polarization free energy =        -0.0453162340 (   -1.2331 eV)
+ (8)        fast polarization component of (7) =        -0.0232569839 (   -0.6329 eV)
+ (9)                 1/2 * delV * delQdyn term =        -0.0000276353 (   -0.0008 eV)
+ (10) VEM vertical excitation energy (6) - (1) =         0.0720851277 (    1.9615 eV)
+
+ TDDFT Gradient time  cpu:     1803.0s  wall:     2627.1s
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                     p2ta_VEMExc_StressTest: Porphyrin in DMSO
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ H                           6-31G*                  2        2   2s
+ C                           6-31G*                  6       14   3s2p1d
+ N                           6-31G*                  6       14   3s2p1d
+
+
+      Symmetry analysis of basis
+      --------------------------
+
+        ag        165
+        au         55
+        b1g       151
+        b1u        61
+        b2g        59
+        b2u       157
+        b3g        57
+        b3u       159
+
+ in cosmo_initialize ...
+ calling solv_data for solv:dmso    
+
+ solvent parameters
+ solvname_short: dmso    
+ solvname_long:  dimethylsulfoxide                  
+ dielec:       46.8260
+ dielecinf:     2.0079
+ nonaqueous SMD model solvent descriptors
+ dielec:       46.8260
+ sola:          0.0000
+ solb:          0.8800
+ solc:          0.0000
+ solg:         61.7800
+ solh:          0.0000
+ soln:          1.4170
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  46.83
+ screen = (eps-1)/(eps    )    =   0.97864
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1  -24.14363160   -2.55902249    0.00000000     1.200
+     2  -24.14363160    2.55902249    0.00000000     1.200
+     3  -22.53939260   -1.27403438    0.00000000     1.850
+     4  -22.53939260    1.27403438    0.00000000     1.850
+     5  -20.62731559   -5.98910113    0.00000000     1.200
+     6  -20.62731559    5.98910113    0.00000000     1.200
+     7  -19.89984972   -2.03995295    0.00000000     1.850
+     8  -19.89984972    2.03995295    0.00000000     1.850
+     9  -19.13913992   -4.56288207    0.00000000     1.850
+    10  -19.13913992    4.56288207    0.00000000     1.850
+    11  -18.33900250    0.00000000    0.00000000     1.890
+    12  -17.11214248   -9.64951356    0.00000000     1.200
+    13  -17.11214248    9.64951356    0.00000000     1.200
+    14  -16.67674415   -5.45777918    0.00000000     1.850
+    15  -16.67674415    5.45777918    0.00000000     1.850
+    16  -15.84899885   -8.02982550    0.00000000     1.850
+    17  -15.84899885    8.02982550    0.00000000     1.850
+    18  -14.56318155   -2.05661185    0.00000000     1.200
+    19  -14.56318155    2.05661185    0.00000000     1.200
+    20  -14.54605729   -3.98659059    0.00000000     1.890
+    21  -14.54605729    3.98659059    0.00000000     1.890
+    22  -13.26886156   -8.03518743    0.00000000     1.850
+    23  -13.26886156    8.03518743    0.00000000     1.850
+    24  -12.43102269   -5.46592885    0.00000000     1.850
+    25  -12.43102269    5.46592885    0.00000000     1.850
+    26  -12.00931985   -9.65721935    0.00000000     1.200
+    27  -12.00931985    9.65721935    0.00000000     1.200
+    28  -10.69282476    0.00000000    0.00000000     1.890
+    29   -9.95223349   -4.59147379    0.00000000     1.850
+    30   -9.95223349    4.59147379    0.00000000     1.850
+    31   -9.19250194   -2.08868209    0.00000000     1.850
+    32   -9.19250194    2.08868209    0.00000000     1.850
+    33   -8.44402683   -5.99606269    0.00000000     1.200
+    34   -8.44402683    5.99606269    0.00000000     1.200
+    35   -6.52233904   -1.35448310    0.00000000     1.850
+    36   -6.52233904    1.35448310    0.00000000     1.850
+    37   -4.50040525   -2.73535752    0.00000000     1.890
+    38   -4.50040525    2.73535752    0.00000000     1.890
+    39   -2.28808117   -1.35847964    0.00000000     1.850
+    40   -2.28808117    1.35847964    0.00000000     1.850
+    41    0.00000000   -4.70937134    0.00000000     1.200
+    42    0.00000000   -2.65092222    0.00000000     1.850
+    43    0.00000000    2.65092222    0.00000000     1.850
+    44    0.00000000    4.70937134    0.00000000     1.200
+    45    2.28808117   -1.35847964    0.00000000     1.850
+    46    2.28808117    1.35847964    0.00000000     1.850
+    47    4.50040525   -2.73535752    0.00000000     1.890
+    48    4.50040525    2.73535752    0.00000000     1.890
+    49    6.52233904   -1.35448310    0.00000000     1.850
+    50    6.52233904    1.35448310    0.00000000     1.850
+    51    8.44402683   -5.99606269    0.00000000     1.200
+    52    8.44402683    5.99606269    0.00000000     1.200
+    53    9.19250194   -2.08868209    0.00000000     1.850
+    54    9.19250194    2.08868209    0.00000000     1.850
+    55    9.95223349   -4.59147379    0.00000000     1.850
+    56    9.95223349    4.59147379    0.00000000     1.850
+    57   10.69282476    0.00000000    0.00000000     1.890
+    58   12.00931985   -9.65721935    0.00000000     1.200
+    59   12.00931985    9.65721935    0.00000000     1.200
+    60   12.43102269   -5.46592885    0.00000000     1.850
+    61   12.43102269    5.46592885    0.00000000     1.850
+    62   13.26886156   -8.03518743    0.00000000     1.850
+    63   13.26886156    8.03518743    0.00000000     1.850
+    64   14.54605729   -3.98659059    0.00000000     1.890
+    65   14.54605729    3.98659059    0.00000000     1.890
+    66   14.56318155   -2.05661185    0.00000000     1.200
+    67   14.56318155    2.05661185    0.00000000     1.200
+    68   15.84899885   -8.02982550    0.00000000     1.850
+    69   15.84899885    8.02982550    0.00000000     1.850
+    70   16.67674415   -5.45777918    0.00000000     1.850
+    71   16.67674415    5.45777918    0.00000000     1.850
+    72   17.11214248   -9.64951356    0.00000000     1.200
+    73   17.11214248    9.64951356    0.00000000     1.200
+    74   18.33900250    0.00000000    0.00000000     1.890
+    75   19.13913992   -4.56288207    0.00000000     1.850
+    76   19.13913992    4.56288207    0.00000000     1.850
+    77   19.89984972   -2.03995295    0.00000000     1.850
+    78   19.89984972    2.03995295    0.00000000     1.850
+    79   20.62731559   -5.98910113    0.00000000     1.200
+    80   20.62731559    5.98910113    0.00000000     1.200
+    81   22.53939260   -1.27403438    0.00000000     1.850
+    82   22.53939260    1.27403438    0.00000000     1.850
+    83   24.14363160   -2.55902249    0.00000000     1.200
+    84   24.14363160    2.55902249    0.00000000     1.200
+ number of segments per atom =        128
+ number of   points per atom =        128
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     54,     0 )       0
+    2 (     54,     0 )       0
+    3 (     52,     0 )       0
+    4 (     52,     0 )       0
+    5 (     56,     0 )       0
+    6 (     56,     0 )       0
+    7 (     24,     0 )       0
+    8 (     24,     0 )       0
+    9 (     46,     0 )       0
+   10 (     46,     0 )       0
+   11 (     40,     0 )       0
+   12 (     54,     0 )       0
+   13 (     54,     0 )       0
+   14 (     30,     0 )       0
+   15 (     30,     0 )       0
+   16 (     50,     0 )       0
+   17 (     50,     0 )       0
+   18 (     14,     0 )       0
+   19 (     14,     0 )       0
+   20 (     40,     0 )       0
+   21 (     40,     0 )       0
+   22 (     50,     0 )       0
+   23 (     50,     0 )       0
+   24 (     30,     0 )       0
+   25 (     30,     0 )       0
+   26 (     54,     0 )       0
+   27 (     54,     0 )       0
+   28 (     40,     0 )       0
+   29 (     42,     0 )       0
+   30 (     42,     0 )       0
+   31 (     26,     0 )       0
+   32 (     26,     0 )       0
+   33 (     52,     0 )       0
+   34 (     52,     0 )       0
+   35 (     26,     0 )       0
+   36 (     26,     0 )       0
+   37 (     58,     0 )       0
+   38 (     58,     0 )       0
+   39 (     26,     0 )       0
+   40 (     26,     0 )       0
+   41 (     48,     0 )       0
+   42 (     36,     0 )       0
+   43 (     36,     0 )       0
+   44 (     48,     0 )       0
+   45 (     26,     0 )       0
+   46 (     26,     0 )       0
+   47 (     58,     0 )       0
+   48 (     58,     0 )       0
+   49 (     26,     0 )       0
+   50 (     26,     0 )       0
+   51 (     52,     0 )       0
+   52 (     52,     0 )       0
+   53 (     26,     0 )       0
+   54 (     26,     0 )       0
+   55 (     42,     0 )       0
+   56 (     42,     0 )       0
+   57 (     40,     0 )       0
+   58 (     54,     0 )       0
+   59 (     54,     0 )       0
+   60 (     30,     0 )       0
+   61 (     30,     0 )       0
+   62 (     50,     0 )       0
+   63 (     50,     0 )       0
+   64 (     40,     0 )       0
+   65 (     40,     0 )       0
+   66 (     14,     0 )       0
+   67 (     14,     0 )       0
+   68 (     50,     0 )       0
+   69 (     50,     0 )       0
+   70 (     30,     0 )       0
+   71 (     30,     0 )       0
+   72 (     54,     0 )       0
+   73 (     54,     0 )       0
+   74 (     40,     0 )       0
+   75 (     46,     0 )       0
+   76 (     46,     0 )       0
+   77 (     24,     0 )       0
+   78 (     24,     0 )       0
+   79 (     56,     0 )       0
+   80 (     56,     0 )       0
+   81 (     52,     0 )       0
+   82 (     52,     0 )       0
+   83 (     54,     0 )       0
+   84 (     54,     0 )       0
+ number of -cosmo- surface points =     3464
+ molecular surface =    715.772 angstrom**2
+ molecular volume  =    412.758 angstrom**3
+ -lineq- algorithm             =   0
+ -bem- low  level              =   3
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  1.000  1.200
+    2  1.000  1.200
+    3  6.000  1.850
+    4  6.000  1.850
+    5  1.000  1.200
+    6  1.000  1.200
+    7  6.000  1.850
+    8  6.000  1.850
+    9  6.000  1.850
+   10  6.000  1.850
+   11  7.000  1.890
+   12  1.000  1.200
+   13  1.000  1.200
+   14  6.000  1.850
+   15  6.000  1.850
+   16  6.000  1.850
+   17  6.000  1.850
+   18  1.000  1.200
+   19  1.000  1.200
+   20  7.000  1.890
+   21  7.000  1.890
+   22  6.000  1.850
+   23  6.000  1.850
+   24  6.000  1.850
+   25  6.000  1.850
+   26  1.000  1.200
+   27  1.000  1.200
+   28  7.000  1.890
+   29  6.000  1.850
+   30  6.000  1.850
+   31  6.000  1.850
+   32  6.000  1.850
+   33  1.000  1.200
+   34  1.000  1.200
+   35  6.000  1.850
+   36  6.000  1.850
+   37  7.000  1.890
+   38  7.000  1.890
+   39  6.000  1.850
+   40  6.000  1.850
+   41  1.000  1.200
+   42  6.000  1.850
+   43  6.000  1.850
+   44  1.000  1.200
+   45  6.000  1.850
+   46  6.000  1.850
+   47  7.000  1.890
+   48  7.000  1.890
+   49  6.000  1.850
+   50  6.000  1.850
+   51  1.000  1.200
+   52  1.000  1.200
+   53  6.000  1.850
+   54  6.000  1.850
+   55  6.000  1.850
+   56  6.000  1.850
+   57  7.000  1.890
+   58  1.000  1.200
+   59  1.000  1.200
+   60  6.000  1.850
+   61  6.000  1.850
+   62  6.000  1.850
+   63  6.000  1.850
+   64  7.000  1.890
+   65  7.000  1.890
+   66  1.000  1.200
+   67  1.000  1.200
+   68  6.000  1.850
+   69  6.000  1.850
+   70  6.000  1.850
+   71  6.000  1.850
+   72  1.000  1.200
+   73  1.000  1.200
+   74  7.000  1.890
+   75  6.000  1.850
+   76  6.000  1.850
+   77  6.000  1.850
+   78  6.000  1.850
+   79  1.000  1.200
+   80  1.000  1.200
+   81  6.000  1.850
+   82  6.000  1.850
+   83  1.000  1.200
+   84  1.000  1.200
+ ...... end of -cosmo- initialization ......
+
+
+ nat:                    84
+ ixmem:                360248
+ calling mnsol_interface()
+ G(SMD-CDS) energy (kcal/mol)  =    -0.683
+ SMD-CDS SASA (angstrom**2)    =   768.830
+
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    84
+          No. of electrons :   386
+           Alpha electrons :   193
+            Beta electrons :   193
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: on 
+          Maximum number of iterations: 100
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   864
+                     number of shells:   400
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                     Hartree-Fock (Exact) Exchange  1.000          
+                   CAM-Becke88 Exchange Functional  1.000          
+              Lee-Yang-Parr Correlation Functional  1.000          
+
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.33
+           Short-Range HF  :     F
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          H                   0.35       45          14.0       434
+          C                   0.70       49          14.0       434
+          N                   0.65       49          14.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:  4012
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        100 iters           100 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+p2ta_VEMExc_StressTest: Porphyrin in DMSO
+
+
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+
+  Numbering of irreducible representations: 
+
+     1 ag          2 au          3 b1g         4 b1u         5 b2g     
+     6 b2u         7 b3g         8 b3u     
+
+  Orbital symmetries:
+
+     1 b1g         2 b2u         3 b3u         4 ag          5 b1g     
+     6 b2u         7 b3u         8 ag          9 ag         10 b3u     
+    11 ag         12 b3u        13 ag         14 b3u        15 b2u     
+    16 b1g        17 b3u        18 ag         19 b2u        20 b1g     
+    21 b2u        22 b1g        23 b3u        24 ag         25 b2u     
+    26 b1g        27 b3u        28 ag         29 b3u        30 ag      
+    31 b2u        32 b1g        33 ag         34 b3u        35 b2u     
+    36 b1g        37 b2u        38 b1g        39 ag         40 b3u     
+    41 b2u        42 ag         43 b1g        44 b2u        45 b3u     
+    46 ag         47 b1g        48 b2u        49 b3u        50 ag      
+    51 b2u        52 b1g        53 b3u        54 ag         55 ag      
+    56 b3u        57 b1g        58 b2u        59 ag         60 b3u     
+    61 ag         62 b3u        63 b2u        64 b1g        65 ag      
+    66 b3u        67 ag         68 b3u        69 b2u        70 b1g     
+    71 ag         72 b2u        73 b1g        74 b3u        75 ag      
+    76 b2u        77 b1g        78 b3u        79 ag         80 b2u     
+    81 b1g        82 b3u        83 b2u        84 ag         85 b3u     
+    86 ag         87 b3u        88 b1g        89 b2u        90 ag      
+    91 b1g        92 b3u        93 ag         94 b3u        95 b2u     
+    96 b1g        97 ag         98 ag         99 b3u       100 b2u     
+   101 b1g       102 b2u       103 b3u       104 b1g       105 ag      
+   106 b3u       107 b2u       108 b1g       109 ag        110 b2u     
+   111 ag        112 b1g       113 b2u       114 b3u       115 b1g     
+   116 ag        117 b3u       118 b3u       119 ag        120 b2u     
+   121 b1g       122 b3u       123 b1u       124 ag        125 b2g     
+   126 b2u       127 b3u       128 ag        129 b1u       130 b2g     
+   131 b3g       132 au        133 b3u       134 b1g       135 b2u     
+   136 b2u       137 b1g       138 b2u       139 ag        140 b3u     
+   141 b1u       142 ag        143 b1g       144 b3u       145 b2g     
+   146 b2u       147 b1u       148 b1g       149 ag        150 b3u     
+   151 b2u       152 ag        153 b3u       154 b2g       155 ag      
+   156 b1g       157 b3g       158 b2u       159 b3u       160 ag      
+   161 b1g       162 b2u       163 b1g       164 au        165 b1g     
+   166 b2u       167 b3g       168 b1g       169 au        170 b2u     
+   171 b1u       172 ag        173 b3u       174 b2g       175 b3g     
+   176 b1u       177 au        178 b3u       179 ag        180 b2g     
+   181 b1u       182 b3g       183 au        184 b3u       185 ag      
+   186 b2g       187 b1u       188 b2g       189 b3g       190 b1u     
+   191 b2g       192 au        193 b3g       194 b1u       195 b2g     
+   196 au        197 b3g       198 b1u       199 b2g       200 au      
+   201 b3g       202 au        203 b1u     
+
+   Time after variat. SCF:  14234.3
+   Time prior to 1st pass:  14234.3
+
+ Grid_pts file          = /big_scratch/p2ta-vem.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     10        Max. recs in file   =  14475008
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.60            85597811
+          Stack Space remaining (MW):      142.64           142635324
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+     COSMO solvation phase
+ d= 0,ls=0.0          1  -2419.3242926338 -9.00D+03  2.26D-11           14257.7
+ d= 0,ls=0.0          2  -2419.3242926337  4.55D-11  6.46D-18           14281.2
+
+
+         Total DFT energy =    -2419.324292633741
+      One electron energy =   -16395.938033260580
+           Coulomb energy =     7726.613979208114
+    Exchange-Corr. energy =     -336.434422671164
+ Nuclear repulsion energy =     6581.279899957251
+
+             COSMO energy =        5.154284132639
+
+ Numeric. integr. density =      386.000131782860
+
+     Total iterative time =     46.9s
+
+
+
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     ag               45.0         45.0
+                     au                6.0          6.0
+                     b1g              36.0         36.0
+                     b1u               9.0          9.0
+                     b2g               9.0          9.0
+                     b2u              38.0         38.0
+                     b3g               7.0          7.0
+                     b3u              43.0         43.0
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.423205D+01  Symmetry=b1g
+              MO Center=  2.7D-15,  2.4D-16, -3.1D-48, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   171      0.497626  20 N  s               185     -0.497626  21 N  s         
+   667     -0.497626  64 N  s               681      0.497626  65 N  s         
+   176     -0.025880  20 N  s               190      0.025880  21 N  s         
+   672      0.025880  64 N  s               686     -0.025880  65 N  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.423205D+01  Symmetry=b2u
+              MO Center= -2.7D-15,  4.3D-16,  3.2D-33, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   171      0.497626  20 N  s               185     -0.497626  21 N  s         
+   667      0.497626  64 N  s               681     -0.497626  65 N  s         
+   176     -0.025877  20 N  s               190      0.025877  21 N  s         
+   672     -0.025877  64 N  s               686      0.025877  65 N  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.423203D+01  Symmetry=b3u
+              MO Center= -8.9D-16,  3.1D-16, -3.8D-49, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   171      0.497626  20 N  s               185      0.497626  21 N  s         
+   667     -0.497626  64 N  s               681     -0.497626  65 N  s         
+   176     -0.026056  20 N  s               190     -0.026056  21 N  s         
+   672      0.026056  64 N  s               686      0.026056  65 N  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.423203D+01  Symmetry=ag
+              MO Center= -1.3D-15,  1.6D-16, -4.2D-52, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   171      0.497626  20 N  s               185      0.497626  21 N  s         
+   667      0.497626  64 N  s               681      0.497626  65 N  s         
+   176     -0.026045  20 N  s               190     -0.026045  21 N  s         
+   672     -0.026045  64 N  s               686     -0.026045  65 N  s         
+
+ Vector    5  Occ=2.000000D+00  E=-1.421843D+01  Symmetry=b1g
+              MO Center=  2.9D-16,  2.6D-18, -2.9D-52, r^2= 7.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   361      0.497766  37 N  s               375     -0.497766  38 N  s         
+   477     -0.497766  47 N  s               491      0.497766  48 N  s         
+   366     -0.039243  37 N  s               380      0.039243  38 N  s         
+   482      0.039243  47 N  s               496     -0.039243  48 N  s         
+
+ Vector    6  Occ=2.000000D+00  E=-1.421842D+01  Symmetry=b2u
+              MO Center= -1.9D-16,  2.4D-16, -6.3D-34, r^2= 7.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   361      0.497749  37 N  s               375     -0.497749  38 N  s         
+   477      0.497749  47 N  s               491     -0.497749  48 N  s         
+   366     -0.038541  37 N  s               380      0.038541  38 N  s         
+   482     -0.038541  47 N  s               496      0.038541  48 N  s         
+
+ Vector    7  Occ=2.000000D+00  E=-1.421834D+01  Symmetry=b3u
+              MO Center=  1.3D-17,  1.1D-16,  7.5D-35, r^2= 7.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   361      0.497659  37 N  s               375      0.497659  38 N  s         
+   477     -0.497659  47 N  s               491     -0.497659  48 N  s         
+   366     -0.025613  37 N  s               380     -0.025613  38 N  s         
+   482      0.025613  47 N  s               496      0.025613  48 N  s         
+
+ Vector    8  Occ=2.000000D+00  E=-1.421833D+01  Symmetry=ag
+              MO Center= -1.1D-15, -2.4D-16,  4.6D-36, r^2= 7.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   361      0.497623  37 N  s               375      0.497623  38 N  s         
+   477      0.497623  47 N  s               491      0.497623  48 N  s         
+
+ Vector    9  Occ=2.000000D+00  E=-1.419514D+01  Symmetry=ag
+              MO Center= -3.6D-15,  6.3D-20, -1.1D-51, r^2= 3.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   259      0.703824  28 N  s               593      0.703824  57 N  s         
+   264     -0.039546  28 N  s               598     -0.039546  57 N  s         
+   260      0.027327  28 N  s               594      0.027327  57 N  s         
+
+ Vector   10  Occ=2.000000D+00  E=-1.419514D+01  Symmetry=b3u
+              MO Center= -4.0D-15, -2.8D-20, -6.2D-33, r^2= 3.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   259      0.703824  28 N  s               593     -0.703824  57 N  s         
+   264     -0.039535  28 N  s               598      0.039535  57 N  s         
+   260      0.027327  28 N  s               594     -0.027327  57 N  s         
+
+ Vector   11  Occ=2.000000D+00  E=-1.417068D+01  Symmetry=ag
+              MO Center= -1.8D-15,  1.3D-19, -4.1D-35, r^2= 9.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    93      0.703814  11 N  s               759      0.703814  74 N  s         
+    98     -0.038304  11 N  s               764     -0.038304  74 N  s         
+    94      0.027256  11 N  s               760      0.027256  74 N  s         
+
+ Vector   12  Occ=2.000000D+00  E=-1.417068D+01  Symmetry=b3u
+              MO Center=  6.2D-15, -1.0D-19, -1.4D-34, r^2= 9.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    93      0.703814  11 N  s               759     -0.703814  74 N  s         
+    98     -0.038305  11 N  s               764      0.038305  74 N  s         
+    94      0.027256  11 N  s               760     -0.027256  74 N  s         
+
+ Vector   13  Occ=2.000000D+00  E=-1.014144D+01  Symmetry=ag
+              MO Center=  0.0D+00,  5.6D-17,  1.6D-50, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   333      0.497347  35 C  s               347      0.497347  36 C  s         
+   505      0.497347  49 C  s               519      0.497347  50 C  s         
+
+ Vector   14  Occ=2.000000D+00  E=-1.014144D+01  Symmetry=b3u
+              MO Center= -5.6D-16, -5.6D-17,  3.6D-33, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   333      0.497336  35 C  s               347      0.497336  36 C  s         
+   505     -0.497336  49 C  s               519     -0.497336  50 C  s         
+
+ Vector   15  Occ=2.000000D+00  E=-1.014132D+01  Symmetry=b2u
+              MO Center= -1.3D-15,  2.8D-16,  1.8D-49, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   333      0.497445  35 C  s               347     -0.497445  36 C  s         
+   505      0.497445  49 C  s               519     -0.497445  50 C  s         
+   338     -0.028053  35 C  s               352      0.028053  36 C  s         
+   510     -0.028053  49 C  s               524      0.028053  50 C  s         
+
+ Vector   16  Occ=2.000000D+00  E=-1.014132D+01  Symmetry=b1g
+              MO Center= -1.4D-15,  0.0D+00,  3.1D-49, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   333      0.497460  35 C  s               347     -0.497460  36 C  s         
+   505     -0.497460  49 C  s               519      0.497460  50 C  s         
+   338     -0.028347  35 C  s               352      0.028347  36 C  s         
+   510      0.028347  49 C  s               524     -0.028347  50 C  s         
+
+ Vector   17  Occ=2.000000D+00  E=-1.014069D+01  Symmetry=b3u
+              MO Center=  2.0D-16,  4.8D-17,  2.0D-47, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   389      0.497316  39 C  s               403      0.497316  40 C  s         
+   449     -0.497316  45 C  s               463     -0.497316  46 C  s         
+
+ Vector   18  Occ=2.000000D+00  E=-1.014063D+01  Symmetry=ag
+              MO Center=  1.7D-12, -5.2D-09,  3.3D-16, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   389      0.497270  39 C  s               403      0.497270  40 C  s         
+   449      0.497270  45 C  s               463      0.497270  46 C  s         
+
+ Vector   19  Occ=2.000000D+00  E=-1.014056D+01  Symmetry=b2u
+              MO Center= -6.2D-16,  5.2D-09,  9.1D-26, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   389      0.497428  39 C  s               403     -0.497428  40 C  s         
+   449      0.497428  45 C  s               463     -0.497428  46 C  s         
+   394     -0.036979  39 C  s               408      0.036979  40 C  s         
+   454     -0.036979  45 C  s               468      0.036979  46 C  s         
+   424      0.029439  42 C  s               438     -0.029439  43 C  s         
+
+ Vector   20  Occ=2.000000D+00  E=-1.014055D+01  Symmetry=b1g
+              MO Center=  4.1D-16,  1.6D-16, -5.2D-26, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   389      0.497443  39 C  s               403     -0.497443  40 C  s         
+   449     -0.497443  45 C  s               463      0.497443  46 C  s         
+   396     -0.028029  39 C  py              410     -0.028029  40 C  py        
+   456      0.028029  45 C  py              470      0.028029  46 C  py        
+
+ Vector   21  Occ=2.000000D+00  E=-1.013897D+01  Symmetry=b2u
+              MO Center= -1.8D-15, -7.0D-14,  1.5D-27, r^2= 5.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   227      0.497299  24 C  s               241     -0.497299  25 C  s         
+   611      0.497299  60 C  s               625     -0.497299  61 C  s         
+
+ Vector   22  Occ=2.000000D+00  E=-1.013897D+01  Symmetry=b1g
+              MO Center= -1.8D-15, -5.6D-16, -9.7D-29, r^2= 5.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   227      0.497299  24 C  s               241     -0.497299  25 C  s         
+   611     -0.497299  60 C  s               625      0.497299  61 C  s         
+
+ Vector   23  Occ=2.000000D+00  E=-1.013897D+01  Symmetry=b3u
+              MO Center=  4.6D-13,  2.3D-16, -8.0D-28, r^2= 5.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   227      0.497299  24 C  s               241      0.497299  25 C  s         
+   611     -0.497299  60 C  s               625     -0.497299  61 C  s         
+
+ Vector   24  Occ=2.000000D+00  E=-1.013897D+01  Symmetry=ag
+              MO Center=  3.1D-15, -1.0D-16, -2.9D-37, r^2= 5.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   227      0.497300  24 C  s               241      0.497300  25 C  s         
+   611      0.497300  60 C  s               625      0.497300  61 C  s         
+
+ Vector   25  Occ=2.000000D+00  E=-1.013281D+01  Symmetry=b2u
+              MO Center=  8.9D-15, -1.2D-14, -1.1D-28, r^2= 8.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   111      0.497295  14 C  s               125     -0.497295  15 C  s         
+   727      0.497295  70 C  s               741     -0.497295  71 C  s         
+
+ Vector   26  Occ=2.000000D+00  E=-1.013281D+01  Symmetry=b1g
+              MO Center= -3.6D-15, -3.4D-16, -2.1D-29, r^2= 8.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   111      0.497295  14 C  s               125     -0.497295  15 C  s         
+   727     -0.497295  70 C  s               741      0.497295  71 C  s         
+
+ Vector   27  Occ=2.000000D+00  E=-1.013280D+01  Symmetry=b3u
+              MO Center=  1.1D-13,  8.5D-17,  6.2D-30, r^2= 8.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   111      0.497290  14 C  s               125      0.497290  15 C  s         
+   727     -0.497290  70 C  s               741     -0.497290  71 C  s         
+
+ Vector   28  Occ=2.000000D+00  E=-1.013280D+01  Symmetry=ag
+              MO Center=  0.0D+00, -3.7D-17, -6.8D-38, r^2= 8.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   111      0.497290  14 C  s               125      0.497290  15 C  s         
+   727      0.497290  70 C  s               741      0.497290  71 C  s         
+
+ Vector   29  Occ=2.000000D+00  E=-1.013122D+01  Symmetry=b3u
+              MO Center= -1.2D-12,  2.9D-18,  7.7D-28, r^2= 2.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   301      0.497277  31 C  s               315      0.497277  32 C  s         
+   537     -0.497277  53 C  s               551     -0.497277  54 C  s         
+
+ Vector   30  Occ=2.000000D+00  E=-1.013122D+01  Symmetry=ag
+              MO Center=  4.0D-15,  7.9D-17,  4.4D-30, r^2= 2.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   301      0.497280  31 C  s               315      0.497280  32 C  s         
+   537      0.497280  53 C  s               551      0.497280  54 C  s         
+
+ Vector   31  Occ=2.000000D+00  E=-1.013121D+01  Symmetry=b2u
+              MO Center= -2.2D-15,  1.4D-13,  2.7D-28, r^2= 2.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   301      0.497390  31 C  s               315     -0.497390  32 C  s         
+   537      0.497390  53 C  s               551     -0.497390  54 C  s         
+
+ Vector   32  Occ=2.000000D+00  E=-1.013121D+01  Symmetry=b1g
+              MO Center=  3.1D-15, -1.1D-18,  4.4D-29, r^2= 2.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   301      0.497389  31 C  s               315     -0.497389  32 C  s         
+   537     -0.497389  53 C  s               551      0.497389  54 C  s         
+
+ Vector   33  Occ=2.000000D+00  E=-1.011374D+01  Symmetry=ag
+              MO Center=  9.1D-15,  6.1D-17,  3.1D-39, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.497239   7 C  s                51      0.497239   8 C  s         
+   801      0.497239  77 C  s               815      0.497239  78 C  s         
+
+ Vector   34  Occ=2.000000D+00  E=-1.011374D+01  Symmetry=b3u
+              MO Center=  1.1D-14,  1.3D-16,  4.3D-30, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.497239   7 C  s                51      0.497239   8 C  s         
+   801     -0.497239  77 C  s               815     -0.497239  78 C  s         
+
+ Vector   35  Occ=2.000000D+00  E=-1.011374D+01  Symmetry=b2u
+              MO Center=  4.4D-15,  1.2D-17,  5.3D-30, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.497333   7 C  s                51     -0.497333   8 C  s         
+   801      0.497333  77 C  s               815     -0.497333  78 C  s         
+
+ Vector   36  Occ=2.000000D+00  E=-1.011374D+01  Symmetry=b1g
+              MO Center=  3.3D-15,  2.1D-16,  7.8D-31, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.497333   7 C  s                51     -0.497333   8 C  s         
+   801     -0.497333  77 C  s               815      0.497333  78 C  s         
+
+ Vector   37  Occ=2.000000D+00  E=-1.010084D+01  Symmetry=b2u
+              MO Center=  6.6D-16,  2.2D-16, -9.3D-31, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    65      0.497374   9 C  s                79     -0.497374  10 C  s         
+   773      0.497374  75 C  s               787     -0.497374  76 C  s         
+
+ Vector   38  Occ=2.000000D+00  E=-1.010084D+01  Symmetry=b1g
+              MO Center=  2.0D-15,  1.5D-17, -4.5D-31, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    65      0.497374   9 C  s                79     -0.497374  10 C  s         
+   773     -0.497374  75 C  s               787      0.497374  76 C  s         
+
+ Vector   39  Occ=2.000000D+00  E=-1.010084D+01  Symmetry=ag
+              MO Center= -6.7D-15, -3.4D-16,  8.1D-39, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    65      0.497359   9 C  s                79      0.497359  10 C  s         
+   773      0.497359  75 C  s               787      0.497359  76 C  s         
+
+ Vector   40  Occ=2.000000D+00  E=-1.010084D+01  Symmetry=b3u
+              MO Center=  5.1D-15, -3.9D-18,  1.9D-29, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    65      0.497359   9 C  s                79      0.497359  10 C  s         
+   773     -0.497359  75 C  s               787     -0.497359  76 C  s         
+
+ Vector   41  Occ=2.000000D+00  E=-1.009974D+01  Symmetry=b2u
+              MO Center= -5.9D-20,  3.3D-14, -1.8D-28, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   419      0.703401  42 C  s               433     -0.703401  43 C  s         
+   420      0.029055  42 C  s               434     -0.029055  43 C  s         
+   424     -0.028739  42 C  s               438      0.028739  43 C  s         
+
+ Vector   42  Occ=2.000000D+00  E=-1.009971D+01  Symmetry=ag
+              MO Center=  9.0D-20,  2.6D-17,  3.3D-33, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   419      0.703376  42 C  s               433      0.703376  43 C  s         
+   420      0.028572  42 C  s               434      0.028572  43 C  s         
+   424     -0.027292  42 C  s               438     -0.027292  43 C  s         
+
+ Vector   43  Occ=2.000000D+00  E=-1.009508D+01  Symmetry=b1g
+              MO Center= -4.0D-15, -7.8D-16, -2.0D-29, r^2= 3.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   273      0.497383  29 C  s               287     -0.497383  30 C  s         
+   565     -0.497383  55 C  s               579      0.497383  56 C  s         
+
+ Vector   44  Occ=2.000000D+00  E=-1.009508D+01  Symmetry=b2u
+              MO Center=  2.2D-15,  1.7D-15, -2.7D-28, r^2= 3.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   273      0.497384  29 C  s               287     -0.497384  30 C  s         
+   565      0.497384  55 C  s               579     -0.497384  56 C  s         
+
+ Vector   45  Occ=2.000000D+00  E=-1.009508D+01  Symmetry=b3u
+              MO Center=  0.0D+00,  1.0D-16,  2.7D-29, r^2= 3.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   273      0.497375  29 C  s               287      0.497375  30 C  s         
+   565     -0.497375  55 C  s               579     -0.497375  56 C  s         
+
+ Vector   46  Occ=2.000000D+00  E=-1.009508D+01  Symmetry=ag
+              MO Center= -3.1D-15, -1.4D-17, -1.4D-31, r^2= 3.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   273      0.497375  29 C  s               287      0.497375  30 C  s         
+   565      0.497375  55 C  s               579      0.497375  56 C  s         
+
+ Vector   47  Occ=2.000000D+00  E=-1.009414D+01  Symmetry=b1g
+              MO Center= -4.4D-15, -4.3D-16,  3.2D-31, r^2= 8.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   139      0.496153  16 C  s               153     -0.496153  17 C  s         
+   699     -0.496153  68 C  s               713      0.496153  69 C  s         
+   199      0.034840  22 C  s               213     -0.034840  23 C  s         
+   639     -0.034840  62 C  s               653      0.034840  63 C  s         
+
+ Vector   48  Occ=2.000000D+00  E=-1.009414D+01  Symmetry=b2u
+              MO Center=  0.0D+00,  1.6D-16,  7.4D-31, r^2= 8.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   139      0.496153  16 C  s               153     -0.496153  17 C  s         
+   699      0.496153  68 C  s               713     -0.496153  69 C  s         
+   199      0.034842  22 C  s               213     -0.034842  23 C  s         
+   639      0.034842  62 C  s               653     -0.034842  63 C  s         
+
+ Vector   49  Occ=2.000000D+00  E=-1.009414D+01  Symmetry=b3u
+              MO Center=  2.7D-15, -8.1D-16, -2.1D-30, r^2= 8.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   139      0.496159  16 C  s               153      0.496159  17 C  s         
+   699     -0.496159  68 C  s               713     -0.496159  69 C  s         
+   199      0.034740  22 C  s               213      0.034740  23 C  s         
+   639     -0.034740  62 C  s               653     -0.034740  63 C  s         
+
+ Vector   50  Occ=2.000000D+00  E=-1.009414D+01  Symmetry=ag
+              MO Center= -8.9D-16,  9.4D-16,  9.9D-39, r^2= 8.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   139      0.496159  16 C  s               153      0.496159  17 C  s         
+   699      0.496159  68 C  s               713      0.496159  69 C  s         
+   199      0.034740  22 C  s               213      0.034740  23 C  s         
+   639      0.034740  62 C  s               653      0.034740  63 C  s         
+
+ Vector   51  Occ=2.000000D+00  E=-1.009129D+01  Symmetry=b2u
+              MO Center= -3.6D-15,  3.4D-16, -3.7D-31, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   199      0.496158  22 C  s               213     -0.496158  23 C  s         
+   639      0.496158  62 C  s               653     -0.496158  63 C  s         
+   139     -0.034930  16 C  s               153      0.034930  17 C  s         
+   699     -0.034930  68 C  s               713      0.034930  69 C  s         
+
+ Vector   52  Occ=2.000000D+00  E=-1.009129D+01  Symmetry=b1g
+              MO Center=  2.7D-15,  1.8D-16, -2.3D-30, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   199      0.496158  22 C  s               213     -0.496158  23 C  s         
+   639     -0.496158  62 C  s               653      0.496158  63 C  s         
+   139     -0.034928  16 C  s               153      0.034928  17 C  s         
+   699      0.034928  68 C  s               713     -0.034928  69 C  s         
+
+ Vector   53  Occ=2.000000D+00  E=-1.009128D+01  Symmetry=b3u
+              MO Center= -2.2D-15, -1.4D-15,  3.0D-30, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   199      0.496164  22 C  s               213      0.496164  23 C  s         
+   639     -0.496164  62 C  s               653     -0.496164  63 C  s         
+   139     -0.034829  16 C  s               153     -0.034829  17 C  s         
+   699      0.034829  68 C  s               713      0.034829  69 C  s         
+
+ Vector   54  Occ=2.000000D+00  E=-1.009128D+01  Symmetry=ag
+              MO Center=  3.1D-15,  9.9D-16, -6.1D-34, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   199      0.496164  22 C  s               213      0.496164  23 C  s         
+   639      0.496164  62 C  s               653      0.496164  63 C  s         
+   139     -0.034829  16 C  s               153     -0.034829  17 C  s         
+   699     -0.034829  68 C  s               713     -0.034829  69 C  s         
+
+ Vector   55  Occ=2.000000D+00  E=-1.007808D+01  Symmetry=ag
+              MO Center=  1.6D-15,  6.5D-17, -3.7D-34, r^2= 1.4D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.497327   3 C  s                19      0.497327   4 C  s         
+   833      0.497327  81 C  s               847      0.497327  82 C  s         
+
+ Vector   56  Occ=2.000000D+00  E=-1.007808D+01  Symmetry=b3u
+              MO Center=  4.1D-15,  4.2D-20,  7.3D-32, r^2= 1.4D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.497327   3 C  s                19      0.497327   4 C  s         
+   833     -0.497327  81 C  s               847     -0.497327  82 C  s         
+
+ Vector   57  Occ=2.000000D+00  E=-1.007760D+01  Symmetry=b1g
+              MO Center=  6.0D-16, -2.8D-17, -4.4D-31, r^2= 1.4D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.497440   3 C  s                19     -0.497440   4 C  s         
+   833     -0.497440  81 C  s               847      0.497440  82 C  s         
+    10     -0.026716   3 C  s                24      0.026716   4 C  s         
+   838      0.026716  81 C  s               852     -0.026716  82 C  s         
+
+ Vector   58  Occ=2.000000D+00  E=-1.007760D+01  Symmetry=b2u
+              MO Center= -3.5D-15, -2.8D-16,  2.6D-31, r^2= 1.4D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.497440   3 C  s                19     -0.497440   4 C  s         
+   833      0.497440  81 C  s               847     -0.497440  82 C  s         
+    10     -0.026716   3 C  s                24      0.026716   4 C  s         
+   838     -0.026716  81 C  s               852      0.026716  82 C  s         
+
+ Vector   59  Occ=2.000000D+00  E=-1.110488D+00  Symmetry=ag
+              MO Center=  4.4D-16,  3.8D-17, -4.5D-29, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   366      0.134249  37 N  s               380      0.134249  38 N  s         
+   482      0.134249  47 N  s               496      0.134249  48 N  s         
+   362      0.128707  37 N  s               376      0.128707  38 N  s         
+   478      0.128707  47 N  s               492      0.128707  48 N  s         
+   334      0.113211  35 C  s               348      0.113211  36 C  s         
+
+ Vector   60  Occ=2.000000D+00  E=-1.106840D+00  Symmetry=b3u
+              MO Center=  1.8D-14, -6.9D-18,  3.8D-27, r^2= 1.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   366      0.137599  37 N  s               380      0.137599  38 N  s         
+   482     -0.137599  47 N  s               496     -0.137599  48 N  s         
+   362      0.122383  37 N  s               376      0.122383  38 N  s         
+   478     -0.122383  47 N  s               492     -0.122383  48 N  s         
+   334      0.114632  35 C  s               348      0.114632  36 C  s         
+
+ Vector   61  Occ=2.000000D+00  E=-1.097965D+00  Symmetry=ag
+              MO Center= -4.4D-16, -7.9D-17, -5.0D-29, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   176      0.180553  20 N  s               190      0.180553  21 N  s         
+   672      0.180553  64 N  s               686      0.180553  65 N  s         
+   172      0.155727  20 N  s               186      0.155727  21 N  s         
+   668      0.155727  64 N  s               682      0.155727  65 N  s         
+   228      0.082790  24 C  s               242      0.082790  25 C  s         
+
+ Vector   62  Occ=2.000000D+00  E=-1.097456D+00  Symmetry=b3u
+              MO Center=  1.8D-15, -4.0D-17,  3.8D-28, r^2= 6.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   176      0.175680  20 N  s               190      0.175680  21 N  s         
+   672     -0.175680  64 N  s               686     -0.175680  65 N  s         
+   172      0.151297  20 N  s               186      0.151297  21 N  s         
+   668     -0.151297  64 N  s               682     -0.151297  65 N  s         
+   112      0.080374  14 C  s               126      0.080374  15 C  s         
+
+ Vector   63  Occ=2.000000D+00  E=-1.096694D+00  Symmetry=b2u
+              MO Center= -1.3D-15, -5.7D-17,  8.3D-25, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   176      0.188962  20 N  s               190     -0.188962  21 N  s         
+   672      0.188962  64 N  s               686     -0.188962  65 N  s         
+   172      0.161708  20 N  s               186     -0.161708  21 N  s         
+   668      0.161708  64 N  s               682     -0.161708  65 N  s         
+   228      0.087236  24 C  s               242     -0.087236  25 C  s         
+
+ Vector   64  Occ=2.000000D+00  E=-1.096694D+00  Symmetry=b1g
+              MO Center=  2.2D-15, -4.4D-17, -3.0D-30, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   176      0.188978  20 N  s               190     -0.188978  21 N  s         
+   672     -0.188978  64 N  s               686      0.188978  65 N  s         
+   172      0.161707  20 N  s               186     -0.161707  21 N  s         
+   668     -0.161707  64 N  s               682      0.161707  65 N  s         
+   228      0.087237  24 C  s               242     -0.087237  25 C  s         
+
+ Vector   65  Occ=2.000000D+00  E=-1.058698D+00  Symmetry=ag
+              MO Center= -1.6D-15, -2.6D-17, -9.1D-29, r^2= 2.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      0.201754  28 N  s               598      0.201754  57 N  s         
+   260      0.185515  28 N  s               594      0.185515  57 N  s         
+   302      0.114000  31 C  s               316      0.114000  32 C  s         
+   538      0.114000  53 C  s               552      0.114000  54 C  s         
+   259     -0.093722  28 N  s               593     -0.093722  57 N  s         
+
+ Vector   66  Occ=2.000000D+00  E=-1.054696D+00  Symmetry=b3u
+              MO Center= -8.0D-15,  1.2D-17, -2.2D-27, r^2= 3.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      0.190180  28 N  s               598     -0.190180  57 N  s         
+   260      0.177467  28 N  s               594     -0.177467  57 N  s         
+   302      0.106198  31 C  s               316      0.106198  32 C  s         
+   538     -0.106198  53 C  s               552     -0.106198  54 C  s         
+   259     -0.089448  28 N  s               593      0.089448  57 N  s         
+
+ Vector   67  Occ=2.000000D+00  E=-1.050436D+00  Symmetry=ag
+              MO Center= -2.7D-15,  2.2D-17, -8.0D-35, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      0.199778  11 N  s               764      0.199778  74 N  s         
+    94      0.192821  11 N  s               760      0.192821  74 N  s         
+    38      0.129129   7 C  s                52      0.129129   8 C  s         
+   802      0.129129  77 C  s               816      0.129129  78 C  s         
+    93     -0.097554  11 N  s               759     -0.097554  74 N  s         
+
+ Vector   68  Occ=2.000000D+00  E=-1.050253D+00  Symmetry=b3u
+              MO Center= -4.9D-15, -7.2D-17, -2.8D-28, r^2= 9.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      0.189776  11 N  s               764     -0.189776  74 N  s         
+    94      0.182919  11 N  s               760     -0.182919  74 N  s         
+    38      0.122331   7 C  s                52      0.122331   8 C  s         
+   802     -0.122331  77 C  s               816     -0.122331  78 C  s         
+    93     -0.092537  11 N  s               759      0.092537  74 N  s         
+
+ Vector   69  Occ=2.000000D+00  E=-1.033459D+00  Symmetry=b2u
+              MO Center= -8.9D-09,  2.1D-12,  4.0D-14, r^2= 8.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   366      0.202358  37 N  s               380     -0.202358  38 N  s         
+   482      0.202358  47 N  s               496     -0.202358  48 N  s         
+   362      0.184061  37 N  s               376     -0.184061  38 N  s         
+   478      0.184061  47 N  s               492     -0.184061  48 N  s         
+   361     -0.091080  37 N  s               375      0.091080  38 N  s         
+
+ Vector   70  Occ=2.000000D+00  E=-1.029809D+00  Symmetry=b1g
+              MO Center=  8.9D-09,  2.1D-12,  3.8D-15, r^2= 8.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   366      0.215436  37 N  s               380     -0.215436  38 N  s         
+   482     -0.215436  47 N  s               496      0.215436  48 N  s         
+   362      0.187588  37 N  s               376     -0.187588  38 N  s         
+   478     -0.187588  47 N  s               492      0.187588  48 N  s         
+   361     -0.093076  37 N  s               375      0.093076  38 N  s         
+
+ Vector   71  Occ=2.000000D+00  E=-9.637200D-01  Symmetry=ag
+              MO Center= -7.8D-16,  7.5D-13, -2.7D-25, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   420      0.160017  42 C  s               434      0.160017  43 C  s         
+   390      0.125765  39 C  s               404      0.125765  40 C  s         
+   450      0.125765  45 C  s               464      0.125765  46 C  s         
+   424      0.099456  42 C  s               438      0.099456  43 C  s         
+   334     -0.088986  35 C  s               348     -0.088986  36 C  s         
+
+ Vector   72  Occ=2.000000D+00  E=-9.340042D-01  Symmetry=b2u
+              MO Center= -9.0D-09,  4.4D-10,  3.6D-14, r^2= 6.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   274      0.103225  29 C  s               288     -0.103225  30 C  s         
+   566      0.103225  55 C  s               580     -0.103225  56 C  s         
+    66     -0.089438   9 C  s                80      0.089438  10 C  s         
+   774     -0.089438  75 C  s               788      0.089438  76 C  s         
+   228      0.084719  24 C  s               242     -0.084719  25 C  s         
+
+ Vector   73  Occ=2.000000D+00  E=-9.333631D-01  Symmetry=b1g
+              MO Center=  9.2D-09,  1.8D-16, -2.0D-23, r^2= 6.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   274      0.101974  29 C  s               288     -0.101974  30 C  s         
+   566     -0.101974  55 C  s               580      0.101974  56 C  s         
+    66     -0.092487   9 C  s                80      0.092487  10 C  s         
+   774      0.092487  75 C  s               788     -0.092487  76 C  s         
+   228      0.086017  24 C  s               242     -0.086017  25 C  s         
+
+ Vector   74  Occ=2.000000D+00  E=-9.103201D-01  Symmetry=b3u
+              MO Center= -8.9D-16, -2.0D-12,  3.1D-25, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   112      0.106679  14 C  s               126      0.106679  15 C  s         
+   228     -0.107197  24 C  s               242     -0.107197  25 C  s         
+   612      0.107197  60 C  s               626      0.107197  61 C  s         
+   728     -0.106679  70 C  s               742     -0.106679  71 C  s         
+   274     -0.094464  29 C  s               288     -0.094464  30 C  s         
+
+ Vector   75  Occ=2.000000D+00  E=-9.101578D-01  Symmetry=ag
+              MO Center= -4.4D-16, -4.2D-10,  2.0D-24, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   228     -0.107911  24 C  s               242     -0.107911  25 C  s         
+   612     -0.107911  60 C  s               626     -0.107911  61 C  s         
+   112      0.105769  14 C  s               126      0.105769  15 C  s         
+   728      0.105769  70 C  s               742      0.105769  71 C  s         
+   274     -0.095084  29 C  s               288     -0.095084  30 C  s         
+
+ Vector   76  Occ=2.000000D+00  E=-9.048549D-01  Symmetry=b2u
+              MO Center=  1.0D-08, -6.6D-10, -2.0D-13, r^2= 6.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    66      0.099425   9 C  s                80     -0.099425  10 C  s         
+   774      0.099425  75 C  s               788     -0.099425  76 C  s         
+    38      0.089461   7 C  s                52     -0.089461   8 C  s         
+   302      0.089897  31 C  s               316     -0.089897  32 C  s         
+   538      0.089897  53 C  s               552     -0.089897  54 C  s         
+
+ Vector   77  Occ=2.000000D+00  E=-9.030043D-01  Symmetry=b1g
+              MO Center= -1.1D-08,  7.8D-18,  4.6D-23, r^2= 7.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    66      0.088659   9 C  s                80     -0.088659  10 C  s         
+   774     -0.088659  75 C  s               788      0.088659  76 C  s         
+   302      0.085664  31 C  s               316     -0.085664  32 C  s         
+   538     -0.085664  53 C  s               552      0.085664  54 C  s         
+    38      0.084015   7 C  s                52     -0.084015   8 C  s         
+
+ Vector   78  Occ=2.000000D+00  E=-9.023850D-01  Symmetry=b3u
+              MO Center= -3.1D-15,  4.5D-14, -1.1D-24, r^2= 7.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   176      0.130562  20 N  s               190      0.130562  21 N  s         
+   672     -0.130562  64 N  s               686     -0.130562  65 N  s         
+   140     -0.117886  16 C  s               154     -0.117886  17 C  s         
+   200     -0.117737  22 C  s               214     -0.117737  23 C  s         
+   640      0.117737  62 C  s               654      0.117737  63 C  s         
+
+ Vector   79  Occ=2.000000D+00  E=-9.019353D-01  Symmetry=ag
+              MO Center=  1.3D-15,  8.9D-10, -7.0D-23, r^2= 7.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   176      0.133294  20 N  s               190      0.133294  21 N  s         
+   672      0.133294  64 N  s               686      0.133294  65 N  s         
+   140     -0.120769  16 C  s               154     -0.120769  17 C  s         
+   700     -0.120769  68 C  s               714     -0.120769  69 C  s         
+   200     -0.118067  22 C  s               214     -0.118067  23 C  s         
+
+ Vector   80  Occ=2.000000D+00  E=-8.996563D-01  Symmetry=b2u
+              MO Center=  1.8D-11,  4.1D-16,  1.7D-23, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   176      0.141178  20 N  s               190     -0.141178  21 N  s         
+   672      0.141178  64 N  s               686     -0.141178  65 N  s         
+   172      0.116592  20 N  s               186     -0.116592  21 N  s         
+   668      0.116592  64 N  s               682     -0.116592  65 N  s         
+   140     -0.113331  16 C  s               154      0.113331  17 C  s         
+
+ Vector   81  Occ=2.000000D+00  E=-8.990343D-01  Symmetry=b1g
+              MO Center= -3.6D-10,  9.5D-17, -1.3D-22, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   176      0.139334  20 N  s               190     -0.139334  21 N  s         
+   672     -0.139334  64 N  s               686      0.139334  65 N  s         
+   172      0.114825  20 N  s               186     -0.114825  21 N  s         
+   668     -0.114825  64 N  s               682      0.114825  65 N  s         
+   140     -0.098709  16 C  s               154      0.098709  17 C  s         
+
+ Vector   82  Occ=2.000000D+00  E=-8.826974D-01  Symmetry=b3u
+              MO Center= -2.5D-09, -2.4D-11,  4.4D-13, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   390      0.143968  39 C  s               404      0.143968  40 C  s         
+   450     -0.143968  45 C  s               464     -0.143968  46 C  s         
+   264      0.136336  28 N  s               598     -0.136336  57 N  s         
+   334     -0.134411  35 C  s               348     -0.134411  36 C  s         
+   506      0.134411  49 C  s               520      0.134411  50 C  s         
+
+ Vector   83  Occ=2.000000D+00  E=-8.717224D-01  Symmetry=b2u
+              MO Center=  6.7D-12,  1.0D-14, -6.2D-25, r^2= 1.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   420      0.204173  42 C  s               434     -0.204173  43 C  s         
+   424      0.171613  42 C  s               438     -0.171613  43 C  s         
+   419     -0.108842  42 C  s               433      0.108842  43 C  s         
+   390      0.095402  39 C  s               404     -0.095402  40 C  s         
+   450      0.095402  45 C  s               464     -0.095402  46 C  s         
+
+ Vector   84  Occ=2.000000D+00  E=-8.649631D-01  Symmetry=ag
+              MO Center= -4.3D-11, -1.9D-11, -2.2D-23, r^2= 1.3D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.178427   3 C  s                20      0.178427   4 C  s         
+   834      0.178427  81 C  s               848      0.178427  82 C  s         
+    98     -0.176364  11 N  s               764     -0.176364  74 N  s         
+    94     -0.158168  11 N  s               760     -0.158168  74 N  s         
+    10      0.143413   3 C  s                24      0.143413   4 C  s         
+
+ Vector   85  Occ=2.000000D+00  E=-8.649410D-01  Symmetry=b3u
+              MO Center=  2.0D-15, -6.5D-14,  2.6D-26, r^2= 1.3D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.178320   3 C  s                20      0.178320   4 C  s         
+   834     -0.178320  81 C  s               848     -0.178320  82 C  s         
+    98     -0.176671  11 N  s               764      0.176671  74 N  s         
+    94     -0.158394  11 N  s               760      0.158394  74 N  s         
+    10      0.143381   3 C  s                24      0.143381   4 C  s         
+
+ Vector   86  Occ=2.000000D+00  E=-8.553073D-01  Symmetry=ag
+              MO Center=  3.7D-11, -2.3D-10,  1.3D-23, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    66      0.121435   9 C  s                80      0.121435  10 C  s         
+   774      0.121435  75 C  s               788      0.121435  76 C  s         
+   274      0.120767  29 C  s               288      0.120767  30 C  s         
+   566      0.120767  55 C  s               580      0.120767  56 C  s         
+    70      0.082105   9 C  s                84      0.082105  10 C  s         
+
+ Vector   87  Occ=2.000000D+00  E=-8.550345D-01  Symmetry=b3u
+              MO Center=  4.4D-16, -1.2D-12,  4.9D-23, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    66      0.122784   9 C  s                80      0.122784  10 C  s         
+   774     -0.122784  75 C  s               788     -0.122784  76 C  s         
+   274      0.120104  29 C  s               288      0.120104  30 C  s         
+   566     -0.120104  55 C  s               580     -0.120104  56 C  s         
+    70      0.083339   9 C  s                84      0.083339  10 C  s         
+
+ Vector   88  Occ=2.000000D+00  E=-8.350112D-01  Symmetry=b1g
+              MO Center=  6.1D-09, -6.4D-11, -5.7D-14, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   228      0.094862  24 C  s               242     -0.094862  25 C  s         
+   612     -0.094862  60 C  s               626      0.094862  61 C  s         
+    38      0.093218   7 C  s                52     -0.093218   8 C  s         
+   802     -0.093218  77 C  s               816      0.093218  78 C  s         
+   302     -0.090315  31 C  s               316      0.090315  32 C  s         
+
+ Vector   89  Occ=2.000000D+00  E=-8.284147D-01  Symmetry=b2u
+              MO Center= -6.0D-09,  2.7D-17, -7.9D-24, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   302     -0.095514  31 C  s               316      0.095514  32 C  s         
+   538     -0.095514  53 C  s               552      0.095514  54 C  s         
+    38      0.093479   7 C  s                52     -0.093479   8 C  s         
+   802      0.093479  77 C  s               816     -0.093479  78 C  s         
+   112     -0.088073  14 C  s               126      0.088073  15 C  s         
+
+ Vector   90  Occ=2.000000D+00  E=-8.276241D-01  Symmetry=ag
+              MO Center=  2.6D-09, -9.6D-12, -1.2D-22, r^2= 1.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      0.166043  28 N  s               598      0.166043  57 N  s         
+   260      0.147421  28 N  s               594      0.147421  57 N  s         
+   334     -0.126311  35 C  s               348     -0.126311  36 C  s         
+   506     -0.126311  49 C  s               520     -0.126311  50 C  s         
+   338     -0.118146  35 C  s               352     -0.118146  36 C  s         
+
+ Vector   91  Occ=2.000000D+00  E=-7.798878D-01  Symmetry=b1g
+              MO Center= -8.2D-12,  1.0D-11, -2.6D-25, r^2= 4.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   363      0.121844  37 N  px              377     -0.121844  38 N  px        
+   479      0.121844  47 N  px              493     -0.121844  48 N  px        
+   421     -0.097709  42 C  px              435      0.097709  43 C  px        
+   390      0.094929  39 C  s               404     -0.094929  40 C  s         
+   450     -0.094929  45 C  s               464      0.094929  46 C  s         
+
+ Vector   92  Occ=2.000000D+00  E=-7.763466D-01  Symmetry=b3u
+              MO Center= -1.1D-15,  8.2D-11, -9.7D-24, r^2= 2.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      0.144038  28 N  s               598     -0.144038  57 N  s         
+   366      0.121259  37 N  s               380      0.121259  38 N  s         
+   482     -0.121259  47 N  s               496     -0.121259  48 N  s         
+   260      0.118977  28 N  s               594     -0.118977  57 N  s         
+   390     -0.116944  39 C  s               404     -0.116944  40 C  s         
+
+ Vector   93  Occ=2.000000D+00  E=-7.734072D-01  Symmetry=ag
+              MO Center= -2.3D-12, -8.2D-13, -4.5D-24, r^2= 6.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    66     -0.080101   9 C  s                80     -0.080101  10 C  s         
+   774     -0.080101  75 C  s               788     -0.080101  76 C  s         
+   304     -0.079399  31 C  py              318      0.079399  32 C  py        
+   540     -0.079399  53 C  py              554      0.079399  54 C  py        
+   228     -0.078687  24 C  s               242     -0.078687  25 C  s         
+
+ Vector   94  Occ=2.000000D+00  E=-7.730592D-01  Symmetry=b3u
+              MO Center=  0.0D+00,  2.9D-11,  8.3D-25, r^2= 6.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   336      0.086705  35 C  py              350     -0.086705  36 C  py        
+   508     -0.086705  49 C  py              522      0.086705  50 C  py        
+    66      0.075235   9 C  s                80      0.075235  10 C  s         
+   228      0.075382  24 C  s               242      0.075382  25 C  s         
+   612     -0.075382  60 C  s               626     -0.075382  61 C  s         
+
+ Vector   95  Occ=2.000000D+00  E=-7.624814D-01  Symmetry=b2u
+              MO Center=  2.1D-10,  3.1D-16, -5.0D-24, r^2= 7.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   302      0.080855  31 C  s               316     -0.080855  32 C  s         
+   538      0.080855  53 C  s               552     -0.080855  54 C  s         
+    38      0.080169   7 C  s                52     -0.080169   8 C  s         
+   802      0.080169  77 C  s               816     -0.080169  78 C  s         
+   229     -0.075209  24 C  px              243      0.075209  25 C  px        
+
+ Vector   96  Occ=2.000000D+00  E=-7.466288D-01  Symmetry=b1g
+              MO Center= -8.0D-12, -1.2D-11, -4.3D-27, r^2= 5.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   262      0.103846  28 N  py              596     -0.103846  57 N  py        
+   363     -0.100792  37 N  px              377      0.100792  38 N  px        
+   479     -0.100792  47 N  px              493      0.100792  48 N  px        
+   421      0.095572  42 C  px              435     -0.095572  43 C  px        
+   302     -0.085633  31 C  s               316      0.085633  32 C  s         
+
+ Vector   97  Occ=2.000000D+00  E=-7.298487D-01  Symmetry=ag
+              MO Center= -5.6D-11, -6.1D-12,  4.3D-24, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   392      0.174939  39 C  py              406     -0.174939  40 C  py        
+   452      0.174939  45 C  py              466     -0.174939  46 C  py        
+   420     -0.159728  42 C  s               434     -0.159728  43 C  s         
+   424     -0.119483  42 C  s               438     -0.119483  43 C  s         
+   417     -0.100723  41 H  s               447     -0.100723  44 H  s         
+
+ Vector   98  Occ=2.000000D+00  E=-7.105604D-01  Symmetry=ag
+              MO Center= -1.4D-12, -4.9D-12, -9.0D-24, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   174      0.160586  20 N  py              188     -0.160586  21 N  py        
+   670      0.160586  64 N  py              684     -0.160586  65 N  py        
+   167      0.094998  18 H  s               169      0.094998  19 H  s         
+   695      0.094998  66 H  s               697      0.094998  67 H  s         
+   142     -0.079443  16 C  py              156      0.079443  17 C  py        
+
+ Vector   99  Occ=2.000000D+00  E=-7.101542D-01  Symmetry=b3u
+              MO Center=  3.9D-15, -5.4D-13, -1.7D-25, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   174      0.158777  20 N  py              188     -0.158777  21 N  py        
+   670     -0.158777  64 N  py              684      0.158777  65 N  py        
+   167      0.094449  18 H  s               169      0.094449  19 H  s         
+   695     -0.094449  66 H  s               697     -0.094449  67 H  s         
+   142     -0.080140  16 C  py              156      0.080140  17 C  py        
+
+ Vector  100  Occ=2.000000D+00  E=-7.067384D-01  Symmetry=b2u
+              MO Center= -3.5D-12,  1.7D-15, -5.2D-25, r^2= 6.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   140     -0.091128  16 C  s               154      0.091128  17 C  s         
+   230     -0.090978  24 C  py              244     -0.090978  25 C  py        
+   614     -0.090978  60 C  py              628     -0.090978  61 C  py        
+   700     -0.091128  68 C  s               714      0.091128  69 C  s         
+   424      0.085241  42 C  s               438     -0.085241  43 C  s         
+
+ Vector  101  Occ=2.000000D+00  E=-7.025624D-01  Symmetry=b1g
+              MO Center=  9.7D-13,  4.9D-12, -8.0D-24, r^2= 8.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   174      0.121710  20 N  py              188      0.121710  21 N  py        
+   670     -0.121710  64 N  py              684     -0.121710  65 N  py        
+   200      0.102306  22 C  s               214     -0.102306  23 C  s         
+   640     -0.102306  62 C  s               654      0.102306  63 C  s         
+   204      0.086208  22 C  s               218     -0.086208  23 C  s         
+
+ Vector  102  Occ=2.000000D+00  E=-7.017106D-01  Symmetry=b2u
+              MO Center= -6.7D-12,  2.2D-16,  4.7D-24, r^2= 7.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   174      0.161891  20 N  py              188      0.161891  21 N  py        
+   670      0.161891  64 N  py              684      0.161891  65 N  py        
+   178      0.096595  20 N  py              192      0.096595  21 N  py        
+   674      0.096595  64 N  py              688      0.096595  65 N  py        
+   167      0.088651  18 H  s               169     -0.088651  19 H  s         
+
+ Vector  103  Occ=2.000000D+00  E=-6.952361D-01  Symmetry=b3u
+              MO Center= -2.8D-16, -1.3D-11,  8.5D-25, r^2= 6.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   173      0.112231  20 N  px              187      0.112231  21 N  px        
+   669      0.112231  64 N  px              683      0.112231  65 N  px        
+   230      0.093967  24 C  py              244     -0.093967  25 C  py        
+   614     -0.093967  60 C  py              628      0.093967  61 C  py        
+   114     -0.090154  14 C  py              128      0.090154  15 C  py        
+
+ Vector  104  Occ=2.000000D+00  E=-6.951403D-01  Symmetry=b1g
+              MO Center=  6.8D-12, -1.6D-13, -1.3D-23, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   174      0.122171  20 N  py              188      0.122171  21 N  py        
+   670     -0.122171  64 N  py              684     -0.122171  65 N  py        
+   173      0.098047  20 N  px              187     -0.098047  21 N  px        
+   669      0.098047  64 N  px              683     -0.098047  65 N  px        
+   140      0.094497  16 C  s               154     -0.094497  17 C  s         
+
+ Vector  105  Occ=2.000000D+00  E=-6.926202D-01  Symmetry=ag
+              MO Center= -6.5D-12,  1.5D-12,  8.7D-25, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   173      0.146821  20 N  px              187      0.146821  21 N  px        
+   669     -0.146821  64 N  px              683     -0.146821  65 N  px        
+   230      0.108881  24 C  py              244     -0.108881  25 C  py        
+   614      0.108881  60 C  py              628     -0.108881  61 C  py        
+   114     -0.105199  14 C  py              128      0.105199  15 C  py        
+
+ Vector  106  Occ=2.000000D+00  E=-6.883321D-01  Symmetry=b3u
+              MO Center= -1.3D-08, -1.0D-09, -2.0D-13, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   229      0.101229  24 C  px              243      0.101229  25 C  px        
+   613      0.101229  60 C  px              627      0.101229  61 C  px        
+    67      0.089642   9 C  px               81      0.089642  10 C  px        
+   775      0.089642  75 C  px              789      0.089642  76 C  px        
+   173     -0.088884  20 N  px              187     -0.088884  21 N  px        
+
+ Vector  107  Occ=2.000000D+00  E=-6.870133D-01  Symmetry=b2u
+              MO Center=  4.9D-13,  1.4D-16,  8.8D-25, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      0.138900  29 C  s               292     -0.138900  30 C  s         
+   570      0.138900  55 C  s               584     -0.138900  56 C  s         
+   173     -0.134911  20 N  px              187      0.134911  21 N  px        
+   669      0.134911  64 N  px              683     -0.134911  65 N  px        
+    70     -0.124610   9 C  s                84      0.124610  10 C  s         
+
+ Vector  108  Occ=2.000000D+00  E=-6.857242D-01  Symmetry=b1g
+              MO Center=  1.9D-11,  8.9D-10, -6.4D-23, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      0.144863  29 C  s               292     -0.144863  30 C  s         
+   570     -0.144863  55 C  s               584      0.144863  56 C  s         
+   262      0.126380  28 N  py              596     -0.126380  57 N  py        
+    70     -0.125559   9 C  s                84      0.125559  10 C  s         
+   778      0.125559  75 C  s               792     -0.125559  76 C  s         
+
+ Vector  109  Occ=2.000000D+00  E=-6.839783D-01  Symmetry=ag
+              MO Center=  1.3D-08,  2.2D-12,  5.2D-23, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   336      0.097839  35 C  py              350     -0.097839  36 C  py        
+   508      0.097839  49 C  py              522     -0.097839  50 C  py        
+   229      0.095420  24 C  px              243      0.095420  25 C  px        
+   613     -0.095420  60 C  px              627     -0.095420  61 C  px        
+   174      0.081364  20 N  py              188     -0.081364  21 N  py        
+
+ Vector  110  Occ=2.000000D+00  E=-6.747469D-01  Symmetry=b2u
+              MO Center= -1.4D-09, -1.0D-10,  2.2D-12, r^2= 4.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   262      0.151607  28 N  py              596      0.151607  57 N  py        
+   424      0.148540  42 C  s               438     -0.148540  43 C  s         
+   363     -0.125871  37 N  px              377      0.125871  38 N  px        
+   479      0.125871  47 N  px              493     -0.125871  48 N  px        
+   303      0.091501  31 C  px              317     -0.091501  32 C  px        
+
+ Vector  111  Occ=2.000000D+00  E=-6.647255D-01  Symmetry=ag
+              MO Center=  5.2D-10,  1.1D-10, -1.1D-23, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   363      0.201344  37 N  px              377      0.201344  38 N  px        
+   479     -0.201344  47 N  px              493     -0.201344  48 N  px        
+   391     -0.136823  39 C  px              405     -0.136823  40 C  px        
+   451      0.136823  45 C  px              465      0.136823  46 C  px        
+   335     -0.118739  35 C  px              349     -0.118739  36 C  px        
+
+ Vector  112  Occ=2.000000D+00  E=-6.569354D-01  Symmetry=b1g
+              MO Center=  1.4D-09,  3.4D-10, -8.4D-23, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    96      0.182438  11 N  py              762     -0.182438  74 N  py        
+    39     -0.125635   7 C  px               53      0.125635   8 C  px        
+   803     -0.125635  77 C  px              817      0.125635  78 C  px        
+     6      0.094440   3 C  s                20     -0.094440   4 C  s         
+   834     -0.094440  81 C  s               848      0.094440  82 C  s         
+
+ Vector  113  Occ=2.000000D+00  E=-6.557326D-01  Symmetry=b2u
+              MO Center= -4.7D-12,  4.5D-16,  5.3D-23, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    96      0.173444  11 N  py              762      0.173444  74 N  py        
+    39     -0.120588   7 C  px               53      0.120588   8 C  px        
+   803      0.120588  77 C  px              817     -0.120588  78 C  px        
+     6      0.092928   3 C  s                20     -0.092928   4 C  s         
+   834      0.092928  81 C  s               848     -0.092928  82 C  s         
+
+ Vector  114  Occ=2.000000D+00  E=-6.518114D-01  Symmetry=b3u
+              MO Center=  1.3D-15, -3.7D-12, -1.3D-22, r^2= 2.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   392      0.188017  39 C  py              406     -0.188017  40 C  py        
+   452     -0.188017  45 C  py              466      0.188017  46 C  py        
+   366     -0.105785  37 N  s               380     -0.105785  38 N  s         
+   482      0.105785  47 N  s               496      0.105785  48 N  s         
+   421      0.104360  42 C  px              435      0.104360  43 C  px        
+
+ Vector  115  Occ=2.000000D+00  E=-6.231321D-01  Symmetry=b1g
+              MO Center= -1.6D-10, -1.4D-10, -1.1D-23, r^2= 4.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   262      0.186282  28 N  py              596     -0.186282  57 N  py        
+   303      0.143312  31 C  px              317     -0.143312  32 C  px        
+   539      0.143312  53 C  px              553     -0.143312  54 C  px        
+   421     -0.106027  42 C  px              435      0.106027  43 C  px        
+   275      0.097270  29 C  px              289     -0.097270  30 C  px        
+
+ Vector  116  Occ=2.000000D+00  E=-6.228894D-01  Symmetry=ag
+              MO Center=  4.3D-10,  2.0D-11,  1.2D-23, r^2= 8.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.122745   3 C  px               21      0.122745   4 C  px        
+   835     -0.122745  81 C  px              849     -0.122745  82 C  px        
+    98     -0.107033  11 N  s               764     -0.107033  74 N  s         
+   173     -0.094939  20 N  px              187     -0.094939  21 N  px        
+   669      0.094939  64 N  px              683      0.094939  65 N  px        
+
+ Vector  117  Occ=2.000000D+00  E=-6.223076D-01  Symmetry=b3u
+              MO Center=  1.0D-14,  2.6D-12, -3.7D-23, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.118785   3 C  px               21      0.118785   4 C  px        
+   835      0.118785  81 C  px              849      0.118785  82 C  px        
+   336      0.108642  35 C  py              350     -0.108642  36 C  py        
+   508     -0.108642  49 C  py              522      0.108642  50 C  py        
+    98     -0.102645  11 N  s               764      0.102645  74 N  s         
+
+ Vector  118  Occ=2.000000D+00  E=-6.095096D-01  Symmetry=b3u
+              MO Center=  4.5D-15, -6.4D-13,  1.3D-23, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.152805   3 C  px               21      0.152805   4 C  px        
+   835      0.152805  81 C  px              849      0.152805  82 C  px        
+    98     -0.089943  11 N  s               764      0.089943  74 N  s         
+     1     -0.088418   1 H  s                 3     -0.088418   2 H  s         
+   861      0.088418  83 H  s               863      0.088418  84 H  s         
+
+ Vector  119  Occ=2.000000D+00  E=-6.091905D-01  Symmetry=ag
+              MO Center= -7.2D-12,  3.5D-13,  6.5D-22, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.151365   3 C  px               21      0.151365   4 C  px        
+   835     -0.151365  81 C  px              849     -0.151365  82 C  px        
+    68     -0.093452   9 C  py               82      0.093452  10 C  py        
+   776     -0.093452  75 C  py              790      0.093452  76 C  py        
+     1     -0.088400   1 H  s                 3     -0.088400   2 H  s         
+
+ Vector  120  Occ=2.000000D+00  E=-6.074120D-01  Symmetry=b2u
+              MO Center= -4.0D-13,  5.7D-16, -1.8D-25, r^2= 6.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   262      0.133777  28 N  py              596      0.133777  57 N  py        
+   275      0.121549  29 C  px              289     -0.121549  30 C  px        
+   567     -0.121549  55 C  px              581      0.121549  56 C  px        
+    70      0.114718   9 C  s                84     -0.114718  10 C  s         
+   778      0.114718  75 C  s               792     -0.114718  76 C  s         
+
+ Vector  121  Occ=2.000000D+00  E=-5.883259D-01  Symmetry=b1g
+              MO Center=  1.2D-10, -7.6D-11, -1.2D-23, r^2= 6.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      0.121403  29 C  s               292     -0.121403  30 C  s         
+   570     -0.121403  55 C  s               584      0.121403  56 C  s         
+   338     -0.116748  35 C  s               352      0.116748  36 C  s         
+   510      0.116748  49 C  s               524     -0.116748  50 C  s         
+   421      0.111097  42 C  px              435     -0.111097  43 C  px        
+
+ Vector  122  Occ=2.000000D+00  E=-5.880573D-01  Symmetry=b3u
+              MO Center= -5.9D-15,  3.5D-13,  3.3D-23, r^2= 3.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   391     -0.131019  39 C  px              405     -0.131019  40 C  px        
+   451     -0.131019  45 C  px              465     -0.131019  46 C  px        
+   363      0.127561  37 N  px              377      0.127561  38 N  px        
+   479      0.127561  47 N  px              493      0.127561  48 N  px        
+   276      0.124287  29 C  py              290     -0.124287  30 C  py        
+
+ Vector  123  Occ=2.000000D+00  E=-5.868039D-01  Symmetry=b1u
+              MO Center= -2.3D-10, -7.1D-12, -3.2D-12, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   365      0.141519  37 N  pz              379      0.141519  38 N  pz        
+   481      0.141519  47 N  pz              495      0.141519  48 N  pz        
+   337      0.140482  35 C  pz              351      0.140482  36 C  pz        
+   509      0.140482  49 C  pz              523      0.140482  50 C  pz        
+   393      0.130427  39 C  pz              407      0.130427  40 C  pz        
+
+ Vector  124  Occ=2.000000D+00  E=-5.860718D-01  Symmetry=ag
+              MO Center= -7.5D-11,  1.1D-11,  3.2D-12, r^2= 4.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   276      0.140415  29 C  py              290     -0.140415  30 C  py        
+   568      0.140415  55 C  py              582     -0.140415  56 C  py        
+   304     -0.110534  31 C  py              318      0.110534  32 C  py        
+   424      0.110512  42 C  s               438      0.110512  43 C  s         
+   540     -0.110534  53 C  py              554      0.110534  54 C  py        
+
+ Vector  125  Occ=2.000000D+00  E=-5.761494D-01  Symmetry=b2g
+              MO Center=  2.7D-10, -3.1D-17, -1.4D-13, r^2= 2.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   337      0.153389  35 C  pz              351      0.153389  36 C  pz        
+   509     -0.153389  49 C  pz              523     -0.153389  50 C  pz        
+   365      0.129895  37 N  pz              379      0.129895  38 N  pz        
+   481     -0.129895  47 N  pz              495     -0.129895  48 N  pz        
+   263      0.115282  28 N  pz              305      0.114866  31 C  pz        
+
+ Vector  126  Occ=2.000000D+00  E=-5.631692D-01  Symmetry=b2u
+              MO Center= -2.9D-13,  4.8D-15,  9.1D-25, r^2= 5.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      0.149929  42 C  s               438     -0.149929  43 C  s         
+   335      0.135329  35 C  px              349     -0.135329  36 C  px        
+   507     -0.135329  49 C  px              521      0.135329  50 C  px        
+   303     -0.130301  31 C  px              317      0.130301  32 C  px        
+   539      0.130301  53 C  px              553     -0.130301  54 C  px        
+
+ Vector  127  Occ=2.000000D+00  E=-5.610877D-01  Symmetry=b3u
+              MO Center=  9.7D-15,  3.2D-13,  3.0D-23, r^2= 7.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   142     -0.096265  16 C  py              156      0.096265  17 C  py        
+   702      0.096265  68 C  py              716     -0.096265  69 C  py        
+    67      0.092835   9 C  px               81      0.092835  10 C  px        
+   275     -0.092884  29 C  px              289     -0.092884  30 C  px        
+   567     -0.092884  55 C  px              581     -0.092884  56 C  px        
+
+ Vector  128  Occ=2.000000D+00  E=-5.604688D-01  Symmetry=ag
+              MO Center=  1.9D-11,  4.7D-12,  3.9D-15, r^2= 8.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   142      0.113256  16 C  py              156     -0.113256  17 C  py        
+   702      0.113256  68 C  py              716     -0.113256  69 C  py        
+   174      0.095584  20 N  py              188     -0.095584  21 N  py        
+   670      0.095584  64 N  py              684     -0.095584  65 N  py        
+   114     -0.091983  14 C  py              128      0.091983  15 C  py        
+
+ Vector  129  Occ=2.000000D+00  E=-5.562282D-01  Symmetry=b1u
+              MO Center=  2.8D-16, -3.9D-17, -3.0D-18, r^2= 6.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   175      0.152139  20 N  pz              189      0.152139  21 N  pz        
+   671      0.152139  64 N  pz              685      0.152139  65 N  pz        
+   115      0.110302  14 C  pz              129      0.110302  15 C  pz        
+   731      0.110302  70 C  pz              745      0.110302  71 C  pz        
+   231      0.105824  24 C  pz              245      0.105824  25 C  pz        
+
+ Vector  130  Occ=2.000000D+00  E=-5.530662D-01  Symmetry=b2g
+              MO Center= -8.9D-12,  7.5D-17,  4.7D-13, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   175      0.148946  20 N  pz              189      0.148946  21 N  pz        
+   671     -0.148946  64 N  pz              685     -0.148946  65 N  pz        
+   115      0.112189  14 C  pz              129      0.112189  15 C  pz        
+   731     -0.112189  70 C  pz              745     -0.112189  71 C  pz        
+   231      0.096573  24 C  pz              245      0.096573  25 C  pz        
+
+ Vector  131  Occ=2.000000D+00  E=-5.512672D-01  Symmetry=b3g
+              MO Center= -1.4D-15,  3.6D-12, -1.2D-12, r^2= 6.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   175      0.172808  20 N  pz              189     -0.172808  21 N  pz        
+   671      0.172808  64 N  pz              685     -0.172808  65 N  pz        
+   231      0.123564  24 C  pz              245     -0.123564  25 C  pz        
+   615      0.123564  60 C  pz              629     -0.123564  61 C  pz        
+   115      0.120616  14 C  pz              129     -0.120616  15 C  pz        
+
+ Vector  132  Occ=2.000000D+00  E=-5.512624D-01  Symmetry=au
+              MO Center=  9.4D-16,  8.6D-17,  6.0D-15, r^2= 6.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   175      0.172837  20 N  pz              189     -0.172837  21 N  pz        
+   671     -0.172837  64 N  pz              685      0.172837  65 N  pz        
+   231      0.123572  24 C  pz              245     -0.123572  25 C  pz        
+   615     -0.123572  60 C  pz              629      0.123572  61 C  pz        
+   115      0.120640  14 C  pz              129     -0.120640  15 C  pz        
+
+ Vector  133  Occ=2.000000D+00  E=-5.498070D-01  Symmetry=b3u
+              MO Center= -1.2D-14,  6.6D-14, -2.6D-23, r^2= 3.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   421      0.178163  42 C  px              435      0.178163  43 C  px        
+   391     -0.135780  39 C  px              405     -0.135780  40 C  px        
+   451     -0.135780  45 C  px              465     -0.135780  46 C  px        
+   338     -0.100018  35 C  s               352     -0.100018  36 C  s         
+   510      0.100018  49 C  s               524      0.100018  50 C  s         
+
+ Vector  134  Occ=2.000000D+00  E=-5.473343D-01  Symmetry=b1g
+              MO Center=  1.5D-12,  8.3D-12, -3.2D-22, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   174      0.121650  20 N  py              188      0.121650  21 N  py        
+   670     -0.121650  64 N  py              684     -0.121650  65 N  py        
+   202      0.112108  22 C  py              216      0.112108  23 C  py        
+   642     -0.112108  62 C  py              656     -0.112108  63 C  py        
+    67     -0.102543   9 C  px               81      0.102543  10 C  px        
+
+ Vector  135  Occ=2.000000D+00  E=-5.472915D-01  Symmetry=b2u
+              MO Center= -2.7D-13,  3.3D-16, -5.8D-25, r^2= 6.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   174      0.124134  20 N  py              188      0.124134  21 N  py        
+   670      0.124134  64 N  py              684      0.124134  65 N  py        
+   202      0.113430  22 C  py              216      0.113430  23 C  py        
+   642      0.113430  62 C  py              656      0.113430  63 C  py        
+   230     -0.096402  24 C  py              244     -0.096402  25 C  py        
+
+ Vector  136  Occ=2.000000D+00  E=-5.468660D-01  Symmetry=b2u
+              MO Center= -2.1D-13,  7.9D-16, -5.5D-25, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   422      0.312985  42 C  py              436      0.312985  43 C  py        
+   417     -0.184609  41 H  s               447      0.184609  44 H  s         
+   418     -0.156964  41 H  s               448      0.156964  44 H  s         
+   394      0.121260  39 C  s               408     -0.121260  40 C  s         
+   454      0.121260  45 C  s               468     -0.121260  46 C  s         
+
+ Vector  137  Occ=2.000000D+00  E=-5.418788D-01  Symmetry=b1g
+              MO Center= -1.3D-11,  1.6D-12,  2.3D-22, r^2= 7.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   142     -0.101754  16 C  py              156     -0.101754  17 C  py        
+   702      0.101754  68 C  py              716      0.101754  69 C  py        
+   113      0.099695  14 C  px              127     -0.099695  15 C  px        
+   729      0.099695  70 C  px              743     -0.099695  71 C  px        
+   174     -0.097375  20 N  py              188     -0.097375  21 N  py        
+
+ Vector  138  Occ=2.000000D+00  E=-5.383620D-01  Symmetry=b2u
+              MO Center=  7.6D-13,  1.3D-15, -7.6D-24, r^2= 7.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   141      0.112263  16 C  px              155     -0.112263  17 C  px        
+   701     -0.112263  68 C  px              715      0.112263  69 C  px        
+   304     -0.101626  31 C  py              318     -0.101626  32 C  py        
+   540     -0.101626  53 C  py              554     -0.101626  54 C  py        
+   142      0.094486  16 C  py              156      0.094486  17 C  py        
+
+ Vector  139  Occ=2.000000D+00  E=-5.380486D-01  Symmetry=ag
+              MO Center= -1.2D-11, -1.1D-11,  3.6D-14, r^2= 8.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   174      0.103359  20 N  py              188     -0.103359  21 N  py        
+   670      0.103359  64 N  py              684     -0.103359  65 N  py        
+   202      0.099564  22 C  py              216     -0.099564  23 C  py        
+   642      0.099564  62 C  py              656     -0.099564  63 C  py        
+    67      0.087294   9 C  px               81      0.087294  10 C  px        
+
+ Vector  140  Occ=2.000000D+00  E=-5.346553D-01  Symmetry=b3u
+              MO Center= -9.9D-15,  9.6D-13, -3.0D-24, r^2= 7.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   202      0.103293  22 C  py              216     -0.103293  23 C  py        
+   642     -0.103293  62 C  py              656      0.103293  63 C  py        
+   421      0.098904  42 C  px              435      0.098904  43 C  px        
+    67      0.095201   9 C  px               81      0.095201  10 C  px        
+   775      0.095201  75 C  px              789      0.095201  76 C  px        
+
+ Vector  141  Occ=2.000000D+00  E=-5.246857D-01  Symmetry=b1u
+              MO Center=  5.6D-16,  1.7D-18, -1.1D-17, r^2= 5.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   263     -0.135138  28 N  pz              597     -0.135138  57 N  pz        
+    97      0.128189  11 N  pz              763      0.128189  74 N  pz        
+    41      0.114785   7 C  pz               55      0.114785   8 C  pz        
+   805      0.114785  77 C  pz              819      0.114785  78 C  pz        
+   305     -0.110249  31 C  pz              319     -0.110249  32 C  pz        
+
+ Vector  142  Occ=2.000000D+00  E=-5.220678D-01  Symmetry=ag
+              MO Center= -9.2D-12, -2.5D-11, -5.5D-14, r^2= 7.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.144405   3 C  py               22     -0.144405   4 C  py        
+   836      0.144405  81 C  py              850     -0.144405  82 C  py        
+   275      0.120471  29 C  px              289      0.120471  30 C  px        
+   567     -0.120471  55 C  px              581     -0.120471  56 C  px        
+    70      0.104114   9 C  s                84      0.104114  10 C  s         
+
+ Vector  143  Occ=2.000000D+00  E=-5.210319D-01  Symmetry=b1g
+              MO Center=  5.1D-13, -1.1D-11,  2.5D-22, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   201      0.147671  22 C  px              215     -0.147671  23 C  px        
+   641      0.147671  62 C  px              655     -0.147671  63 C  px        
+   141     -0.134243  16 C  px              155      0.134243  17 C  px        
+   701     -0.134243  68 C  px              715      0.134243  69 C  px        
+   421      0.102823  42 C  px              435     -0.102823  43 C  px        
+
+ Vector  144  Occ=2.000000D+00  E=-5.200491D-01  Symmetry=b3u
+              MO Center= -1.1D-14,  8.4D-14,  3.6D-22, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.141011   3 C  py               22     -0.141011   4 C  py        
+   836     -0.141011  81 C  py              850      0.141011  82 C  py        
+   275      0.113429  29 C  px              289      0.113429  30 C  px        
+   567      0.113429  55 C  px              581      0.113429  56 C  px        
+    70      0.109413   9 C  s                84      0.109413  10 C  s         
+
+ Vector  145  Occ=2.000000D+00  E=-5.170610D-01  Symmetry=b2g
+              MO Center= -2.2D-12, -2.5D-17,  6.3D-14, r^2= 9.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    97      0.182243  11 N  pz              763     -0.182243  74 N  pz        
+    41      0.158452   7 C  pz               55      0.158452   8 C  pz        
+   805     -0.158452  77 C  pz              819     -0.158452  78 C  pz        
+     9      0.113191   3 C  pz               23      0.113191   4 C  pz        
+   837     -0.113191  81 C  pz              851     -0.113191  82 C  pz        
+
+ Vector  146  Occ=2.000000D+00  E=-5.162177D-01  Symmetry=b2u
+              MO Center= -9.2D-13,  7.5D-16, -1.7D-23, r^2= 8.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   201      0.128709  22 C  px              215     -0.128709  23 C  px        
+   641     -0.128709  62 C  px              655      0.128709  63 C  px        
+   114     -0.099192  14 C  py              128     -0.099192  15 C  py        
+   730     -0.099192  70 C  py              744     -0.099192  71 C  py        
+   141     -0.092119  16 C  px              155      0.092119  17 C  px        
+
+ Vector  147  Occ=2.000000D+00  E=-5.103530D-01  Symmetry=b1u
+              MO Center=  3.9D-16,  3.3D-17, -6.3D-18, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    97      0.141578  11 N  pz              763      0.141578  74 N  pz        
+    41      0.119178   7 C  pz               55      0.119178   8 C  pz        
+   805      0.119178  77 C  pz              819      0.119178  78 C  pz        
+   263      0.114669  28 N  pz              597      0.114669  57 N  pz        
+   175     -0.093060  20 N  pz              189     -0.093060  21 N  pz        
+
+ Vector  148  Occ=2.000000D+00  E=-5.082755D-01  Symmetry=b1g
+              MO Center=  1.4D-11,  3.6D-12,  1.3D-22, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   421      0.132049  42 C  px              435     -0.132049  43 C  px        
+   142     -0.108199  16 C  py              156     -0.108199  17 C  py        
+   702      0.108199  68 C  py              716      0.108199  69 C  py        
+   391     -0.104782  39 C  px              405      0.104782  40 C  px        
+   451     -0.104782  45 C  px              465      0.104782  46 C  px        
+
+ Vector  149  Occ=2.000000D+00  E=-5.080451D-01  Symmetry=ag
+              MO Center= -1.5D-08, -7.8D-11,  4.4D-14, r^2= 5.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   422      0.152851  42 C  py              436     -0.152851  43 C  py        
+   141      0.132137  16 C  px              155      0.132137  17 C  px        
+   701     -0.132137  68 C  px              715     -0.132137  69 C  px        
+   201     -0.120749  22 C  px              215     -0.120749  23 C  px        
+   641      0.120749  62 C  px              655      0.120749  63 C  px        
+
+ Vector  150  Occ=2.000000D+00  E=-5.007604D-01  Symmetry=b3u
+              MO Center=  2.1D-08, -1.9D-10,  9.0D-13, r^2= 7.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   141      0.133284  16 C  px              155      0.133284  17 C  px        
+   701      0.133284  68 C  px              715      0.133284  69 C  px        
+   201     -0.127568  22 C  px              215     -0.127568  23 C  px        
+   641     -0.127568  62 C  px              655     -0.127568  63 C  px        
+   275     -0.119603  29 C  px              289     -0.119603  30 C  px        
+
+ Vector  151  Occ=2.000000D+00  E=-4.958745D-01  Symmetry=b2u
+              MO Center= -5.3D-13,  3.6D-10, -3.6D-24, r^2= 5.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   262      0.140786  28 N  py              275     -0.140602  29 C  px        
+   289      0.140602  30 C  px              567      0.140602  55 C  px        
+   581     -0.140602  56 C  px              596      0.140786  57 N  py        
+   229      0.113033  24 C  px              243     -0.113033  25 C  px        
+   613     -0.113033  60 C  px              627      0.113033  61 C  px        
+
+ Vector  152  Occ=2.000000D+00  E=-4.941033D-01  Symmetry=ag
+              MO Center= -5.1D-09,  6.8D-12,  1.6D-14, r^2= 5.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   422      0.144272  42 C  py              436     -0.144272  43 C  py        
+   392     -0.107778  39 C  py              406      0.107778  40 C  py        
+   452     -0.107778  45 C  py              466      0.107778  46 C  py        
+   173      0.100389  20 N  px              187      0.100389  21 N  px        
+   669     -0.100389  64 N  px              683     -0.100389  65 N  px        
+
+ Vector  153  Occ=2.000000D+00  E=-4.891793D-01  Symmetry=b3u
+              MO Center= -7.8D-11, -1.2D-13, -3.9D-23, r^2= 8.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   230     -0.128366  24 C  py              244      0.128366  25 C  py        
+   614      0.128366  60 C  py              628     -0.128366  61 C  py        
+   202      0.121123  22 C  py              216     -0.121123  23 C  py        
+   642     -0.121123  62 C  py              656      0.121123  63 C  py        
+   173     -0.100971  20 N  px              187     -0.100971  21 N  px        
+
+ Vector  154  Occ=2.000000D+00  E=-4.881411D-01  Symmetry=b2g
+              MO Center= -2.3D-11, -6.5D-17, -7.3D-13, r^2= 3.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   263      0.204977  28 N  pz              597     -0.204977  57 N  pz        
+   305      0.139675  31 C  pz              319      0.139675  32 C  pz        
+   541     -0.139675  53 C  pz              555     -0.139675  54 C  pz        
+   267      0.125175  28 N  pz              601     -0.125175  57 N  pz        
+   393     -0.121233  39 C  pz              407     -0.121233  40 C  pz        
+
+ Vector  155  Occ=2.000000D+00  E=-4.870484D-01  Symmetry=ag
+              MO Center= -1.2D-09,  3.7D-12,  4.8D-14, r^2= 6.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   422     -0.123626  42 C  py              436      0.123626  43 C  py        
+   230      0.120378  24 C  py              244     -0.120378  25 C  py        
+   614      0.120378  60 C  py              628     -0.120378  61 C  py        
+   202     -0.104710  22 C  py              216      0.104710  23 C  py        
+   642     -0.104710  62 C  py              656      0.104710  63 C  py        
+
+ Vector  156  Occ=2.000000D+00  E=-4.848040D-01  Symmetry=b1g
+              MO Center= -2.6D-09,  3.5D-10, -1.5D-12, r^2= 3.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   421      0.160635  42 C  px              435     -0.160635  43 C  px        
+   262      0.147947  28 N  py              596     -0.147947  57 N  py        
+   391     -0.142466  39 C  px              405      0.142466  40 C  px        
+   451     -0.142466  45 C  px              465      0.142466  46 C  px        
+   363      0.134068  37 N  px              377     -0.134068  38 N  px        
+
+ Vector  157  Occ=2.000000D+00  E=-4.781448D-01  Symmetry=b3g
+              MO Center= -5.6D-17,  4.8D-12,  5.6D-14, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   365      0.204261  37 N  pz              379     -0.204261  38 N  pz        
+   481      0.204261  47 N  pz              495     -0.204261  48 N  pz        
+   369      0.126849  37 N  pz              383     -0.126849  38 N  pz        
+   485      0.126849  47 N  pz              499     -0.126849  48 N  pz        
+   423      0.124163  42 C  pz              437     -0.124163  43 C  pz        
+
+ Vector  158  Occ=2.000000D+00  E=-4.759870D-01  Symmetry=b2u
+              MO Center=  2.0D-09, -4.5D-10,  1.1D-22, r^2= 5.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   276      0.153503  29 C  py              290      0.153503  30 C  py        
+   568      0.153503  55 C  py              582      0.153503  56 C  py        
+   304     -0.149323  31 C  py              318     -0.149323  32 C  py        
+   540     -0.149323  53 C  py              554     -0.149323  54 C  py        
+   230     -0.128338  24 C  py              244     -0.128338  25 C  py        
+
+ Vector  159  Occ=2.000000D+00  E=-4.755618D-01  Symmetry=b3u
+              MO Center=  2.2D-10, -1.6D-10,  1.4D-23, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.196205   3 C  py               22     -0.196205   4 C  py        
+   836     -0.196205  81 C  py              850      0.196205  82 C  py        
+   114     -0.113032  14 C  py              128      0.113032  15 C  py        
+   730      0.113032  70 C  py              744     -0.113032  71 C  py        
+   142      0.102948  16 C  py              156     -0.102948  17 C  py        
+
+ Vector  160  Occ=2.000000D+00  E=-4.754802D-01  Symmetry=ag
+              MO Center=  1.1D-10,  7.6D-13,  1.5D-15, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.194070   3 C  py               22     -0.194070   4 C  py        
+   836      0.194070  81 C  py              850     -0.194070  82 C  py        
+   114     -0.112882  14 C  py              128      0.112882  15 C  py        
+   730     -0.112882  70 C  py              744      0.112882  71 C  py        
+   142      0.104155  16 C  py              156     -0.104155  17 C  py        
+
+ Vector  161  Occ=2.000000D+00  E=-4.748835D-01  Symmetry=b1g
+              MO Center= -1.2D-11, -7.0D-10,  2.7D-22, r^2= 5.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   276      0.145342  29 C  py              290      0.145342  30 C  py        
+   568     -0.145342  55 C  py              582     -0.145342  56 C  py        
+   304     -0.143252  31 C  py              318     -0.143252  32 C  py        
+   540      0.143252  53 C  py              554      0.143252  54 C  py        
+   230     -0.131671  24 C  py              244     -0.131671  25 C  py        
+
+ Vector  162  Occ=2.000000D+00  E=-4.700883D-01  Symmetry=b2u
+              MO Center=  5.0D-10,  9.2D-11,  4.7D-23, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    96      0.187078  11 N  py              762      0.187078  74 N  py        
+    68      0.132358   9 C  py               82      0.132358  10 C  py        
+   776      0.132358  75 C  py              790      0.132358  76 C  py        
+    40     -0.122184   7 C  py               54     -0.122184   8 C  py        
+   804     -0.122184  77 C  py              818     -0.122184  78 C  py        
+
+ Vector  163  Occ=2.000000D+00  E=-4.700060D-01  Symmetry=b1g
+              MO Center=  1.1D-11,  5.4D-10,  2.2D-22, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    96      0.187031  11 N  py              762     -0.187031  74 N  py        
+    68      0.132330   9 C  py               82      0.132330  10 C  py        
+   776     -0.132330  75 C  py              790     -0.132330  76 C  py        
+    40     -0.122205   7 C  py               54     -0.122205   8 C  py        
+   804      0.122205  77 C  py              818      0.122205  78 C  py        
+
+ Vector  164  Occ=2.000000D+00  E=-4.642285D-01  Symmetry=au
+              MO Center=  6.9D-10, -1.8D-11,  3.7D-13, r^2= 2.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   365      0.198983  37 N  pz              379     -0.198983  38 N  pz        
+   481     -0.198983  47 N  pz              495      0.198983  48 N  pz        
+   337      0.129386  35 C  pz              351     -0.129386  36 C  pz        
+   509     -0.129386  49 C  pz              523      0.129386  50 C  pz        
+   369      0.123955  37 N  pz              383     -0.123955  38 N  pz        
+
+ Vector  165  Occ=2.000000D+00  E=-4.593115D-01  Symmetry=b1g
+              MO Center=  1.7D-12,  1.5D-10,  3.9D-13, r^2= 1.2D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.173622   3 C  px               21     -0.173622   4 C  px        
+   835      0.173622  81 C  px              849     -0.173622  82 C  px        
+    39     -0.146753   7 C  px               53      0.146753   8 C  px        
+   803     -0.146753  77 C  px              817      0.146753  78 C  px        
+    40      0.120799   7 C  py               54      0.120799   8 C  py        
+
+ Vector  166  Occ=2.000000D+00  E=-4.593114D-01  Symmetry=b2u
+              MO Center= -1.1D-11,  7.2D-11,  5.0D-23, r^2= 1.2D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.173618   3 C  px               21     -0.173618   4 C  px        
+   835     -0.173618  81 C  px              849      0.173618  82 C  px        
+    39     -0.146743   7 C  px               53      0.146743   8 C  px        
+   803      0.146743  77 C  px              817     -0.146743  78 C  px        
+    40      0.120817   7 C  py               54      0.120817   8 C  py        
+
+ Vector  167  Occ=2.000000D+00  E=-4.378548D-01  Symmetry=b3g
+              MO Center= -6.0D-10, -4.6D-14, -2.2D-14, r^2= 6.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    69      0.127648   9 C  pz               83     -0.127648  10 C  pz        
+   777      0.127648  75 C  pz              791     -0.127648  76 C  pz        
+   277     -0.123036  29 C  pz              291      0.123036  30 C  pz        
+   569     -0.123036  55 C  pz              583      0.123036  56 C  pz        
+   115      0.108903  14 C  pz              129     -0.108903  15 C  pz        
+
+ Vector  168  Occ=2.000000D+00  E=-4.335821D-01  Symmetry=b1g
+              MO Center= -1.6D-12,  2.9D-12, -1.3D-13, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   364      0.272115  37 N  py              378      0.272115  38 N  py        
+   480     -0.272115  47 N  py              494     -0.272115  48 N  py        
+   368      0.201648  37 N  py              382      0.201648  38 N  py        
+   484     -0.201648  47 N  py              498     -0.201648  48 N  py        
+   394      0.120716  39 C  s               408     -0.120716  40 C  s         
+
+ Vector  169  Occ=2.000000D+00  E=-4.315668D-01  Symmetry=au
+              MO Center=  5.0D-16, -3.5D-17, -6.0D-14, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   365      0.133778  37 N  pz              379     -0.133778  38 N  pz        
+   481     -0.133778  47 N  pz              495      0.133778  48 N  pz        
+    69      0.131532   9 C  pz               83     -0.131532  10 C  pz        
+   777     -0.131532  75 C  pz              791      0.131532  76 C  pz        
+   231     -0.106177  24 C  pz              245      0.106177  25 C  pz        
+
+ Vector  170  Occ=2.000000D+00  E=-4.310084D-01  Symmetry=b2u
+              MO Center=  4.9D-11, -4.2D-12,  5.4D-23, r^2= 9.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   364      0.273714  37 N  py              378      0.273714  38 N  py        
+   480      0.273714  47 N  py              494      0.273714  48 N  py        
+   368      0.199151  37 N  py              382      0.199151  38 N  py        
+   484      0.199151  47 N  py              498      0.199151  48 N  py        
+   338      0.121053  35 C  s               352     -0.121053  36 C  s         
+
+ Vector  171  Occ=2.000000D+00  E=-4.229767D-01  Symmetry=b1u
+              MO Center= -5.6D-16, -3.1D-17, -1.5D-14, r^2= 2.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   337     -0.160688  35 C  pz              351     -0.160688  36 C  pz        
+   509     -0.160688  49 C  pz              523     -0.160688  50 C  pz        
+   263      0.149285  28 N  pz              597      0.149285  57 N  pz        
+   423      0.142709  42 C  pz              437      0.142709  43 C  pz        
+   365     -0.113445  37 N  pz              379     -0.113445  38 N  pz        
+
+ Vector  172  Occ=2.000000D+00  E=-3.974601D-01  Symmetry=ag
+              MO Center= -7.2D-12, -3.1D-13, -1.6D-13, r^2= 2.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   261      0.324178  28 N  px              595     -0.324178  57 N  px        
+   265      0.241733  28 N  px              599     -0.241733  57 N  px        
+   338     -0.149290  35 C  s               352     -0.149290  36 C  s         
+   510     -0.149290  49 C  s               524     -0.149290  50 C  s         
+   364      0.126703  37 N  py              378     -0.126703  38 N  py        
+
+ Vector  173  Occ=2.000000D+00  E=-3.948748D-01  Symmetry=b3u
+              MO Center= -1.2D-10,  1.6D-11, -2.4D-24, r^2= 2.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   261      0.321475  28 N  px              595      0.321475  57 N  px        
+   265      0.240957  28 N  px              599      0.240957  57 N  px        
+   338     -0.142636  35 C  s               352     -0.142636  36 C  s         
+   510      0.142636  49 C  s               524      0.142636  50 C  s         
+   364      0.128921  37 N  py              378     -0.128921  38 N  py        
+
+ Vector  174  Occ=2.000000D+00  E=-3.861165D-01  Symmetry=b2g
+              MO Center= -1.4D-12,  1.6D-11, -1.9D-14, r^2= 7.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   115      0.144785  14 C  pz              129      0.144785  15 C  pz        
+   231     -0.145163  24 C  pz              245     -0.145163  25 C  pz        
+   615      0.145163  60 C  pz              629      0.145163  61 C  pz        
+   731     -0.144785  70 C  pz              745     -0.144785  71 C  pz        
+    69      0.109172   9 C  pz               83      0.109172  10 C  pz        
+
+ Vector  175  Occ=2.000000D+00  E=-3.840726D-01  Symmetry=b3g
+              MO Center= -3.5D-11, -2.9D-13, -7.1D-13, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   305      0.133525  31 C  pz              319     -0.133525  32 C  pz        
+   541      0.133525  53 C  pz              555     -0.133525  54 C  pz        
+    41      0.129603   7 C  pz               55     -0.129603   8 C  pz        
+   805      0.129603  77 C  pz              819     -0.129603  78 C  pz        
+    69      0.122961   9 C  pz               83     -0.122961  10 C  pz        
+
+ Vector  176  Occ=2.000000D+00  E=-3.823389D-01  Symmetry=b1u
+              MO Center=  1.2D-15,  2.3D-17, -1.2D-14, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   263      0.160884  28 N  pz              597      0.160884  57 N  pz        
+   231     -0.138662  24 C  pz              245     -0.138662  25 C  pz        
+   615     -0.138662  60 C  pz              629     -0.138662  61 C  pz        
+   115      0.135584  14 C  pz              129      0.135584  15 C  pz        
+   731      0.135584  70 C  pz              745      0.135584  71 C  pz        
+
+ Vector  177  Occ=2.000000D+00  E=-3.753629D-01  Symmetry=au
+              MO Center= -2.2D-16, -1.5D-16,  1.8D-13, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    41      0.129393   7 C  pz               55     -0.129393   8 C  pz        
+   305      0.128750  31 C  pz              319     -0.128750  32 C  pz        
+   541     -0.128750  53 C  pz              555      0.128750  54 C  pz        
+   805     -0.129393  77 C  pz              819      0.129393  78 C  pz        
+   277      0.126685  29 C  pz              291     -0.126685  30 C  pz        
+
+ Vector  178  Occ=2.000000D+00  E=-3.725914D-01  Symmetry=b3u
+              MO Center= -2.1D-11,  3.7D-12,  1.1D-22, r^2= 9.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95      0.349110  11 N  px              761      0.349110  74 N  px        
+    99      0.252260  11 N  px              765      0.252260  74 N  px        
+    98      0.151576  11 N  s               764     -0.151576  74 N  s         
+    39     -0.121587   7 C  px               53     -0.121587   8 C  px        
+   803     -0.121587  77 C  px              817     -0.121587  78 C  px        
+
+ Vector  179  Occ=2.000000D+00  E=-3.725898D-01  Symmetry=ag
+              MO Center= -2.3D-11, -1.1D-12, -4.6D-15, r^2= 9.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95      0.349099  11 N  px              761     -0.349099  74 N  px        
+    99      0.252202  11 N  px              765     -0.252202  74 N  px        
+    98      0.151617  11 N  s               764      0.151617  74 N  s         
+    39     -0.121586   7 C  px               53     -0.121586   8 C  px        
+   803      0.121586  77 C  px              817      0.121586  78 C  px        
+
+ Vector  180  Occ=2.000000D+00  E=-3.697434D-01  Symmetry=b2g
+              MO Center= -1.6D-15, -2.1D-13, -4.3D-13, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   175      0.189401  20 N  pz              189      0.189401  21 N  pz        
+   671     -0.189401  64 N  pz              685     -0.189401  65 N  pz        
+   143     -0.168995  16 C  pz              157     -0.168995  17 C  pz        
+   703      0.168995  68 C  pz              717      0.168995  69 C  pz        
+   203     -0.164146  22 C  pz              217     -0.164146  23 C  pz        
+
+ Vector  181  Occ=2.000000D+00  E=-3.692134D-01  Symmetry=b1u
+              MO Center= -1.2D-16,  1.4D-16,  7.0D-14, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   175      0.191811  20 N  pz              189      0.191811  21 N  pz        
+   671      0.191811  64 N  pz              685      0.191811  65 N  pz        
+   143     -0.171882  16 C  pz              157     -0.171882  17 C  pz        
+   703     -0.171882  68 C  pz              717     -0.171882  69 C  pz        
+   203     -0.158312  22 C  pz              217     -0.158312  23 C  pz        
+
+ Vector  182  Occ=2.000000D+00  E=-3.683129D-01  Symmetry=b3g
+              MO Center=  2.7D-13,  4.1D-14,  6.0D-13, r^2= 7.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   175      0.196037  20 N  pz              189     -0.196037  21 N  pz        
+   671      0.196037  64 N  pz              685     -0.196037  65 N  pz        
+   143     -0.167757  16 C  pz              157      0.167757  17 C  pz        
+   703     -0.167757  68 C  pz              717      0.167757  69 C  pz        
+   203     -0.165498  22 C  pz              217      0.165498  23 C  pz        
+
+ Vector  183  Occ=2.000000D+00  E=-3.679571D-01  Symmetry=au
+              MO Center=  4.5D-11,  1.3D-11,  7.3D-13, r^2= 7.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   175      0.206287  20 N  pz              189     -0.206287  21 N  pz        
+   671     -0.206287  64 N  pz              685      0.206287  65 N  pz        
+   179      0.164069  20 N  pz              193     -0.164069  21 N  pz        
+   675     -0.164069  64 N  pz              689      0.164069  65 N  pz        
+   143     -0.155804  16 C  pz              157      0.155804  17 C  pz        
+
+ Vector  184  Occ=2.000000D+00  E=-3.480393D-01  Symmetry=b3u
+              MO Center= -2.4D-12,  3.4D-12, -3.4D-23, r^2= 1.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   364      0.214544  37 N  py              378     -0.214544  38 N  py        
+   480     -0.214544  47 N  py              494      0.214544  48 N  py        
+   368      0.170930  37 N  py              382     -0.170930  38 N  py        
+   484     -0.170930  47 N  py              498      0.170930  48 N  py        
+   336     -0.161394  35 C  py              350      0.161394  36 C  py        
+
+ Vector  185  Occ=2.000000D+00  E=-3.474155D-01  Symmetry=ag
+              MO Center=  2.4D-11, -5.9D-13,  1.2D-13, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   364      0.211301  37 N  py              378     -0.211301  38 N  py        
+   480      0.211301  47 N  py              494     -0.211301  48 N  py        
+   368      0.169688  37 N  py              382     -0.169688  38 N  py        
+   484      0.169688  47 N  py              498     -0.169688  48 N  py        
+   336     -0.154258  35 C  py              350      0.154258  36 C  py        
+
+ Vector  186  Occ=2.000000D+00  E=-3.416113D-01  Symmetry=b2g
+              MO Center= -8.0D-14, -1.3D-11, -4.6D-14, r^2= 1.2D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    97     -0.247036  11 N  pz              763      0.247036  74 N  pz        
+     9      0.225783   3 C  pz               23      0.225783   4 C  pz        
+   837     -0.225783  81 C  pz              851     -0.225783  82 C  pz        
+   101     -0.186519  11 N  pz              767      0.186519  74 N  pz        
+    13      0.167336   3 C  pz               27      0.167336   4 C  pz        
+
+ Vector  187  Occ=2.000000D+00  E=-3.413308D-01  Symmetry=b1u
+              MO Center= -2.9D-15, -2.4D-17, -1.2D-14, r^2= 1.2D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    97      0.252027  11 N  pz              763      0.252027  74 N  pz        
+     9     -0.226899   3 C  pz               23     -0.226899   4 C  pz        
+   837     -0.226899  81 C  pz              851     -0.226899  82 C  pz        
+   101      0.190134  11 N  pz              767      0.190134  74 N  pz        
+    13     -0.168363   3 C  pz               27     -0.168363   4 C  pz        
+
+ Vector  188  Occ=2.000000D+00  E=-3.354947D-01  Symmetry=b2g
+              MO Center= -4.5D-14,  3.3D-12, -4.4D-13, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   393      0.222202  39 C  pz              407      0.222202  40 C  pz        
+   453     -0.222202  45 C  pz              467     -0.222202  46 C  pz        
+   337     -0.177905  35 C  pz              351     -0.177905  36 C  pz        
+   509      0.177905  49 C  pz              523      0.177905  50 C  pz        
+   263      0.174925  28 N  pz              597     -0.174925  57 N  pz        
+
+ Vector  189  Occ=2.000000D+00  E=-3.243283D-01  Symmetry=b3g
+              MO Center= -1.9D-10, -2.7D-11, -3.5D-13, r^2= 2.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   423      0.275351  42 C  pz              437     -0.275351  43 C  pz        
+   427      0.209724  42 C  pz              441     -0.209724  43 C  pz        
+   365     -0.137336  37 N  pz              379      0.137336  38 N  pz        
+   481     -0.137336  47 N  pz              495      0.137336  48 N  pz        
+   393      0.104229  39 C  pz              407     -0.104229  40 C  pz        
+
+ Vector  190  Occ=2.000000D+00  E=-2.655040D-01  Symmetry=b1u
+              MO Center= -2.2D-16,  2.6D-11, -9.7D-14, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   277      0.167513  29 C  pz              291      0.167513  30 C  pz        
+   569      0.167513  55 C  pz              583      0.167513  56 C  pz        
+   263     -0.160111  28 N  pz              597     -0.160111  57 N  pz        
+    69      0.155349   9 C  pz               83      0.155349  10 C  pz        
+   777      0.155349  75 C  pz              791      0.155349  76 C  pz        
+
+ Vector  191  Occ=2.000000D+00  E=-2.651094D-01  Symmetry=b2g
+              MO Center= -1.6D-13,  1.1D-12,  3.3D-13, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   277      0.168446  29 C  pz              291      0.168446  30 C  pz        
+   569     -0.168446  55 C  pz              583     -0.168446  56 C  pz        
+    69      0.156094   9 C  pz               83      0.156094  10 C  pz        
+   777     -0.156094  75 C  pz              791     -0.156094  76 C  pz        
+   263     -0.150643  28 N  pz              597      0.150643  57 N  pz        
+
+ Vector  192  Occ=2.000000D+00  E=-2.619849D-01  Symmetry=au
+              MO Center=  9.9D-11,  1.2D-16,  9.1D-14, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    41      0.147528   7 C  pz               55     -0.147528   8 C  pz        
+   805     -0.147528  77 C  pz              819      0.147528  78 C  pz        
+   115     -0.142010  14 C  pz              129      0.142010  15 C  pz        
+   731      0.142010  70 C  pz              745     -0.142010  71 C  pz        
+   305     -0.138049  31 C  pz              319      0.138049  32 C  pz        
+
+ Vector  193  Occ=2.000000D+00  E=-2.547039D-01  Symmetry=b3g
+              MO Center= -1.4D-13, -1.8D-13,  1.5D-15, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    41      0.139683   7 C  pz               55     -0.139683   8 C  pz        
+   805      0.139683  77 C  pz              819     -0.139683  78 C  pz        
+   115     -0.137498  14 C  pz              129      0.137498  15 C  pz        
+   305     -0.137485  31 C  pz              319      0.137485  32 C  pz        
+   541     -0.137485  53 C  pz              555      0.137485  54 C  pz        
+
+ Vector  194  Occ=0.000000D+00  E=-5.493400D-02  Symmetry=b1u
+              MO Center= -8.9D-16, -1.9D-13,  6.6D-15, r^2= 4.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   263      0.185956  28 N  pz              597      0.185956  57 N  pz        
+   267      0.184569  28 N  pz              601      0.184569  57 N  pz        
+   365      0.151836  37 N  pz              379      0.151836  38 N  pz        
+   481      0.151836  47 N  pz              495      0.151836  48 N  pz        
+   427     -0.144843  42 C  pz              441     -0.144843  43 C  pz        
+
+ Vector  195  Occ=0.000000D+00  E=-4.285335D-02  Symmetry=b2g
+              MO Center=  5.8D-15, -2.0D-14, -1.8D-14, r^2= 7.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   267      0.149679  28 N  pz              601     -0.149679  57 N  pz        
+   263      0.148909  28 N  pz              597     -0.148909  57 N  pz        
+    73      0.143736   9 C  pz               87      0.143736  10 C  pz        
+   781     -0.143736  75 C  pz              795     -0.143736  76 C  pz        
+    69      0.140687   9 C  pz               83      0.140687  10 C  pz        
+
+ Vector  196  Occ=0.000000D+00  E=-3.944879D-02  Symmetry=au
+              MO Center=  1.3D-12,  1.9D-16, -4.2D-13, r^2= 6.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   179      0.123988  20 N  pz              193     -0.123988  21 N  pz        
+   675     -0.123988  64 N  pz              689      0.123988  65 N  pz        
+   305      0.120606  31 C  pz              319     -0.120606  32 C  pz        
+   541     -0.120606  53 C  pz              555      0.120606  54 C  pz        
+   309      0.115599  31 C  pz              323     -0.115599  32 C  pz        
+
+ Vector  197  Occ=0.000000D+00  E=-3.034213D-02  Symmetry=b3g
+              MO Center=  5.8D-13,  5.0D-15, -1.3D-13, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   305      0.137328  31 C  pz              309      0.136900  31 C  pz        
+   319     -0.137328  32 C  pz              323     -0.136900  32 C  pz        
+   541      0.137328  53 C  pz              545      0.136900  53 C  pz        
+   555     -0.137328  54 C  pz              559     -0.136900  54 C  pz        
+   179      0.130514  20 N  pz              193     -0.130514  21 N  pz        
+
+ Vector  198  Occ=0.000000D+00  E=-2.744836D-02  Symmetry=b1u
+              MO Center=  0.0D+00, -1.2D-12,  1.5D-15, r^2= 4.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   427     -0.152845  42 C  pz              441     -0.152845  43 C  pz        
+   369      0.149000  37 N  pz              383      0.149000  38 N  pz        
+   423     -0.149286  42 C  pz              437     -0.149286  43 C  pz        
+   485      0.149000  47 N  pz              499      0.149000  48 N  pz        
+   365      0.144572  37 N  pz              379      0.144572  38 N  pz        
+
+ Vector  199  Occ=0.000000D+00  E= 2.094193D-02  Symmetry=b2g
+              MO Center= -2.1D-13, -4.7D-12, -1.1D-14, r^2= 1.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   369      0.265920  37 N  pz              383      0.265920  38 N  pz        
+   485     -0.265920  47 N  pz              499     -0.265920  48 N  pz        
+   365      0.249515  37 N  pz              379      0.249515  38 N  pz        
+   481     -0.249515  47 N  pz              495     -0.249515  48 N  pz        
+   341     -0.143103  35 C  pz              355     -0.143103  36 C  pz        
+
+ Vector  200  Occ=0.000000D+00  E= 3.751124D-02  Symmetry=au
+              MO Center= -9.6D-13, -5.9D-17,  8.7D-14, r^2= 5.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   397      0.197409  39 C  pz              411     -0.197409  40 C  pz        
+   457     -0.197409  45 C  pz              471      0.197409  46 C  pz        
+   393      0.173601  39 C  pz              407     -0.173601  40 C  pz        
+   453     -0.173601  45 C  pz              467      0.173601  46 C  pz        
+   341     -0.162925  35 C  pz              355      0.162925  36 C  pz        
+
+ Vector  201  Occ=0.000000D+00  E= 5.770941D-02  Symmetry=b3g
+              MO Center= -4.7D-12, -9.8D-15,  2.8D-14, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   207     -0.163796  22 C  pz              221      0.163796  23 C  pz        
+   647     -0.163796  62 C  pz              661      0.163796  63 C  pz        
+   147      0.154504  16 C  pz              161     -0.154504  17 C  pz        
+   707      0.154504  68 C  pz              721     -0.154504  69 C  pz        
+    13      0.151750   3 C  pz               27     -0.151750   4 C  pz        
+
+ Vector  202  Occ=0.000000D+00  E= 8.931858D-02  Symmetry=au
+              MO Center= -1.5D-12,  6.4D-17,  1.8D-14, r^2= 4.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   397      0.247815  39 C  pz              411     -0.247815  40 C  pz        
+   457     -0.247815  45 C  pz              471      0.247815  46 C  pz        
+   393      0.207737  39 C  pz              407     -0.207737  40 C  pz        
+   453     -0.207737  45 C  pz              467      0.207737  46 C  pz        
+   309      0.173442  31 C  pz              323     -0.173442  32 C  pz        
+
+ Vector  203  Occ=0.000000D+00  E= 9.269158D-02  Symmetry=b1u
+              MO Center=  1.3D-10, -1.6D-11,  3.7D-13, r^2= 6.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   427      0.451477  42 C  pz              441      0.451477  43 C  pz        
+   423      0.296500  42 C  pz              437      0.296500  43 C  pz        
+   397     -0.272209  39 C  pz              411     -0.272209  40 C  pz        
+   457     -0.272209  45 C  pz              471     -0.272209  46 C  pz        
+   393     -0.191234  39 C  pz              407     -0.191234  40 C  pz        
+
+ Vector  204  Occ=0.000000D+00  E= 1.256491D-01  Symmetry=b1u
+              MO Center=  0.0D+00, -3.2D-13,  1.1D-14, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   235      0.204369  24 C  pz              249      0.204369  25 C  pz        
+   619      0.204369  60 C  pz              633      0.204369  61 C  pz        
+   119      0.202504  14 C  pz              133      0.202504  15 C  pz        
+   735      0.202504  70 C  pz              749      0.202504  71 C  pz        
+   179     -0.194070  20 N  pz              193     -0.194070  21 N  pz        
+
+ Vector  205  Occ=0.000000D+00  E= 1.258505D-01  Symmetry=b2g
+              MO Center= -1.2D-10,  1.3D-12, -3.9D-13, r^2= 6.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   119      0.204350  14 C  pz              133      0.204350  15 C  pz        
+   235      0.205265  24 C  pz              249      0.205265  25 C  pz        
+   619     -0.205265  60 C  pz              633     -0.205265  61 C  pz        
+   735     -0.204350  70 C  pz              749     -0.204350  71 C  pz        
+   179     -0.195295  20 N  pz              193     -0.195295  21 N  pz        
+
+ Vector  206  Occ=0.000000D+00  E= 1.532786D-01  Symmetry=b1u
+              MO Center=  6.8D-09, -1.7D-09,  5.0D-13, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   207     -0.292921  22 C  pz              221     -0.292921  23 C  pz        
+   647     -0.292921  62 C  pz              661     -0.292921  63 C  pz        
+   147      0.290965  16 C  pz              161      0.290965  17 C  pz        
+   707      0.290965  68 C  pz              721      0.290965  69 C  pz        
+   143      0.170927  16 C  pz              157      0.170927  17 C  pz        
+
+ Vector  207  Occ=0.000000D+00  E= 1.534587D-01  Symmetry=b2g
+              MO Center= -6.8D-09, -5.7D-10,  5.1D-13, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   207     -0.294114  22 C  pz              221     -0.294114  23 C  pz        
+   647      0.294114  62 C  pz              661      0.294114  63 C  pz        
+   147      0.290439  16 C  pz              161      0.290439  17 C  pz        
+   707     -0.290439  68 C  pz              721     -0.290439  69 C  pz        
+   203     -0.171797  22 C  pz              217     -0.171797  23 C  pz        
+
+ Vector  208  Occ=0.000000D+00  E= 1.537740D-01  Symmetry=b3g
+              MO Center=  8.3D-10,  1.3D-09,  8.8D-12, r^2= 9.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.320884   3 C  pz               27     -0.320884   4 C  pz        
+   841      0.320884  81 C  pz              855     -0.320884  82 C  pz        
+     9      0.192869   3 C  pz               23     -0.192869   4 C  pz        
+   837      0.192869  81 C  pz              851     -0.192869  82 C  pz        
+   119      0.177316  14 C  pz              133     -0.177316  15 C  pz        
+
+ Vector  209  Occ=0.000000D+00  E= 1.588041D-01  Symmetry=au
+              MO Center= -8.2D-10,  3.5D-10,  1.5D-14, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.358251   3 C  pz               27     -0.358251   4 C  pz        
+   841     -0.358251  81 C  pz              855      0.358251  82 C  pz        
+     9      0.214086   3 C  pz               23     -0.214086   4 C  pz        
+   837     -0.214086  81 C  pz              851      0.214086  82 C  pz        
+   147     -0.202198  16 C  pz              161      0.202198  17 C  pz        
+
+ Vector  210  Occ=0.000000D+00  E= 1.694813D-01  Symmetry=b3g
+              MO Center=  5.9D-10,  3.3D-10,  1.3D-12, r^2= 5.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   207      0.251065  22 C  pz              221     -0.251065  23 C  pz        
+   647      0.251065  62 C  pz              661     -0.251065  63 C  pz        
+   147     -0.219571  16 C  pz              161      0.219571  17 C  pz        
+   707     -0.219571  68 C  pz              721      0.219571  69 C  pz        
+   341     -0.215659  35 C  pz              355      0.215659  36 C  pz        
+
+ Vector  211  Occ=0.000000D+00  E= 1.770678D-01  Symmetry=ag
+              MO Center= -2.4D-14,  1.0D-13, -3.0D-15, r^2= 8.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   168      0.486732  18 H  s               170      0.486732  19 H  s         
+   696      0.486732  66 H  s               698      0.486732  67 H  s         
+    34      0.351425   5 H  s                36      0.351425   6 H  s         
+   830      0.351425  79 H  s               832      0.351425  80 H  s         
+   176     -0.334952  20 N  s               190     -0.334952  21 N  s         
+
+ Vector  212  Occ=0.000000D+00  E= 1.771348D-01  Symmetry=b3u
+              MO Center=  1.9D-14, -1.0D-12,  2.2D-15, r^2= 8.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   168      0.483026  18 H  s               170      0.483026  19 H  s         
+   696     -0.483026  66 H  s               698     -0.483026  67 H  s         
+    34      0.354505   5 H  s                36      0.354505   6 H  s         
+   830     -0.354505  79 H  s               832     -0.354505  80 H  s         
+   176     -0.333139  20 N  s               190     -0.333139  21 N  s         
+
+ Vector  213  Occ=0.000000D+00  E= 1.912814D-01  Symmetry=au
+              MO Center= -2.0D-09,  3.0D-10,  3.2D-12, r^2= 5.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   235      0.328762  24 C  pz              249     -0.328762  25 C  pz        
+   619     -0.328762  60 C  pz              633      0.328762  61 C  pz        
+   207     -0.288968  22 C  pz              221      0.288968  23 C  pz        
+   647      0.288968  62 C  pz              661     -0.288968  63 C  pz        
+   281     -0.261766  29 C  pz              295      0.261766  30 C  pz        
+
+ Vector  214  Occ=0.000000D+00  E= 1.952795D-01  Symmetry=ag
+              MO Center=  6.7D-12,  1.9D-12,  1.8D-13, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.470741   5 H  s                36      0.470741   6 H  s         
+   830      0.470741  79 H  s               832      0.470741  80 H  s         
+   418     -0.425517  41 H  s               448     -0.425517  44 H  s         
+   168     -0.416642  18 H  s               170     -0.416642  19 H  s         
+   696     -0.416642  66 H  s               698     -0.416642  67 H  s         
+
+ Vector  215  Occ=0.000000D+00  E= 1.979285D-01  Symmetry=b3u
+              MO Center= -6.4D-13,  1.7D-14, -3.6D-15, r^2= 9.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.586257   5 H  s                36      0.586257   6 H  s         
+   830     -0.586257  79 H  s               832     -0.586257  80 H  s         
+   168     -0.469040  18 H  s               170     -0.469040  19 H  s         
+   696      0.469040  66 H  s               698      0.469040  67 H  s         
+    70     -0.444963   9 C  s                84     -0.444963  10 C  s         
+
+ Vector  216  Occ=0.000000D+00  E= 1.991025D-01  Symmetry=b2u
+              MO Center= -3.6D-14,  7.6D-13,  3.2D-13, r^2= 8.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.510270   5 H  s                36     -0.510270   6 H  s         
+   830      0.510270  79 H  s               832     -0.510270  80 H  s         
+   330      0.482281  33 H  s               332     -0.482281  34 H  s         
+   534      0.482281  51 H  s               536     -0.482281  52 H  s         
+   108      0.450041  12 H  s               110     -0.450041  13 H  s         
+
+ Vector  217  Occ=0.000000D+00  E= 1.992396D-01  Symmetry=b1g
+              MO Center=  3.4D-13,  1.7D-12,  1.3D-13, r^2= 8.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.514410   5 H  s                36     -0.514410   6 H  s         
+   830     -0.514410  79 H  s               832      0.514410  80 H  s         
+   330      0.477647  33 H  s               332     -0.477647  34 H  s         
+   534     -0.477647  51 H  s               536      0.477647  52 H  s         
+   108      0.453333  12 H  s               110     -0.453333  13 H  s         
+
+ Vector  218  Occ=0.000000D+00  E= 2.056364D-01  Symmetry=ag
+              MO Center= -1.9D-12,  1.4D-13, -1.1D-13, r^2= 6.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   418      0.665030  41 H  s               448      0.665030  44 H  s         
+    34      0.461209   5 H  s                36      0.461209   6 H  s         
+   830      0.461209  79 H  s               832      0.461209  80 H  s         
+   330     -0.430204  33 H  s               332     -0.430204  34 H  s         
+   534     -0.430204  51 H  s               536     -0.430204  52 H  s         
+
+ Vector  219  Occ=0.000000D+00  E= 2.107630D-01  Symmetry=b3g
+              MO Center=  1.3D-09,  9.0D-11, -2.5D-14, r^2= 6.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   281      0.236872  29 C  pz              295     -0.236872  30 C  pz        
+   573      0.236872  55 C  pz              587     -0.236872  56 C  pz        
+   235     -0.213582  24 C  pz              249      0.213582  25 C  pz        
+   619     -0.213582  60 C  pz              633      0.213582  61 C  pz        
+   309     -0.210553  31 C  pz              323      0.210553  32 C  pz        
+
+ Vector  220  Occ=0.000000D+00  E= 2.114607D-01  Symmetry=b3u
+              MO Center=  1.1D-12, -2.9D-12, -9.0D-14, r^2= 6.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   330      0.735420  33 H  s               332      0.735420  34 H  s         
+   534     -0.735420  51 H  s               536     -0.735420  52 H  s         
+   279     -0.401628  29 C  px              293     -0.401628  30 C  px        
+   571     -0.401628  55 C  px              585     -0.401628  56 C  px        
+   256      0.396247  26 H  s               258      0.396247  27 H  s         
+
+ Vector  221  Occ=0.000000D+00  E= 2.183014D-01  Symmetry=ag
+              MO Center= -4.9D-13,  8.1D-15, -2.7D-13, r^2= 3.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   418      0.876159  41 H  s               448      0.876159  44 H  s         
+   330      0.516689  33 H  s               332      0.516689  34 H  s         
+   534      0.516689  51 H  s               536      0.516689  52 H  s         
+   424     -0.499615  42 C  s               438     -0.499615  43 C  s         
+   426      0.481725  42 C  py              440     -0.481725  43 C  py        
+
+ Vector  222  Occ=0.000000D+00  E= 2.188399D-01  Symmetry=au
+              MO Center= -4.1D-14,  2.9D-11,  3.4D-13, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    73      0.335050   9 C  pz               87     -0.335050  10 C  pz        
+   781     -0.335050  75 C  pz              795      0.335050  76 C  pz        
+   119     -0.310067  14 C  pz              133      0.310067  15 C  pz        
+   735      0.310067  70 C  pz              749     -0.310067  71 C  pz        
+    45     -0.299584   7 C  pz               59      0.299584   8 C  pz        
+
+ Vector  223  Occ=0.000000D+00  E= 2.227220D-01  Symmetry=b3g
+              MO Center=  2.2D-10,  1.4D-12, -1.3D-12, r^2= 7.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    73      0.270116   9 C  pz               87     -0.270116  10 C  pz        
+   781      0.270116  75 C  pz              795     -0.270116  76 C  pz        
+   119     -0.257667  14 C  pz              133      0.257667  15 C  pz        
+   735     -0.257667  70 C  pz              749      0.257667  71 C  pz        
+    45     -0.234126   7 C  pz               59      0.234126   8 C  pz        
+
+ Vector  224  Occ=0.000000D+00  E= 2.258559D-01  Symmetry=b2u
+              MO Center=  3.0D-12,  2.6D-12,  2.6D-14, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   418      0.883309  41 H  s               448     -0.883309  44 H  s         
+   426      0.859713  42 C  py              440      0.859713  43 C  py        
+    34     -0.594804   5 H  s                36      0.594804   6 H  s         
+   830     -0.594804  79 H  s               832      0.594804  80 H  s         
+   330      0.554075  33 H  s               332     -0.554075  34 H  s         
+
+ Vector  225  Occ=0.000000D+00  E= 2.275106D-01  Symmetry=b1g
+              MO Center=  1.4D-12, -5.4D-13,  1.5D-13, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.697832   5 H  s                36     -0.697832   6 H  s         
+   830     -0.697832  79 H  s               832      0.697832  80 H  s         
+   330     -0.567386  33 H  s               332      0.567386  34 H  s         
+   534      0.567386  51 H  s               536     -0.567386  52 H  s         
+   256     -0.474699  26 H  s               258      0.474699  27 H  s         
+
+ Vector  226  Occ=0.000000D+00  E= 2.310143D-01  Symmetry=b2u
+              MO Center=  6.2D-12,  7.5D-12, -1.8D-13, r^2= 4.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   418      1.372076  41 H  s               448     -1.372076  44 H  s         
+   426      1.299268  42 C  py              440      1.299268  43 C  py        
+   395     -0.774958  39 C  px              409      0.774958  40 C  px        
+   455      0.774958  45 C  px              469     -0.774958  46 C  px        
+   394     -0.620765  39 C  s               408      0.620765  40 C  s         
+
+ Vector  227  Occ=0.000000D+00  E= 2.343375D-01  Symmetry=b1u
+              MO Center=  7.4D-14, -1.4D-11,  3.4D-14, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      0.358968   7 C  pz               59      0.358968   8 C  pz        
+   809      0.358968  77 C  pz              823      0.358968  78 C  pz        
+    73     -0.335221   9 C  pz               87     -0.335221  10 C  pz        
+   781     -0.335221  75 C  pz              795     -0.335221  76 C  pz        
+   101     -0.310902  11 N  pz              767     -0.310902  74 N  pz        
+
+ Vector  228  Occ=0.000000D+00  E= 2.343637D-01  Symmetry=b2g
+              MO Center=  8.0D-13, -2.0D-11, -5.7D-14, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      0.361635   7 C  pz               59      0.361635   8 C  pz        
+   809     -0.361635  77 C  pz              823     -0.361635  78 C  pz        
+    73     -0.338177   9 C  pz               87     -0.338177  10 C  pz        
+   781      0.338177  75 C  pz              795      0.338177  76 C  pz        
+   101     -0.313285  11 N  pz              767      0.313285  74 N  pz        
+
+ Vector  229  Occ=0.000000D+00  E= 2.348878D-01  Symmetry=b3u
+              MO Center=  2.0D-12, -3.4D-13,  2.2D-15, r^2= 1.2D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   108      0.705269  12 H  s               110      0.705269  13 H  s         
+   756     -0.705269  72 H  s               758     -0.705269  73 H  s         
+     2     -0.609232   1 H  s                 4     -0.609232   2 H  s         
+   862      0.609232  83 H  s               864      0.609232  84 H  s         
+   144     -0.539858  16 C  s               158     -0.539858  17 C  s         
+
+ Vector  230  Occ=0.000000D+00  E= 2.352697D-01  Symmetry=ag
+              MO Center=  3.8D-13,  8.1D-15,  2.1D-15, r^2= 1.2D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   108      0.708617  12 H  s               110      0.708617  13 H  s         
+   756      0.708617  72 H  s               758      0.708617  73 H  s         
+     2     -0.601454   1 H  s                 4     -0.601454   2 H  s         
+   862     -0.601454  83 H  s               864     -0.601454  84 H  s         
+   144     -0.551166  16 C  s               158     -0.551166  17 C  s         
+
+ Vector  231  Occ=0.000000D+00  E= 2.364966D-01  Symmetry=b1g
+              MO Center= -1.6D-13, -5.3D-13,  2.5D-14, r^2= 8.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   108      0.684691  12 H  s               110     -0.684691  13 H  s         
+   756     -0.684691  72 H  s               758      0.684691  73 H  s         
+   144     -0.580663  16 C  s               158      0.580663  17 C  s         
+   704      0.580663  68 C  s               718     -0.580663  69 C  s         
+   330     -0.556143  33 H  s               332      0.556143  34 H  s         
+
+ Vector  232  Occ=0.000000D+00  E= 2.367639D-01  Symmetry=b1u
+              MO Center=  8.7D-12, -2.1D-11,  7.3D-14, r^2= 4.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   309     -0.351515  31 C  pz              323     -0.351515  32 C  pz        
+   545     -0.351515  53 C  pz              559     -0.351515  54 C  pz        
+   281      0.337004  29 C  pz              295      0.337004  30 C  pz        
+   573      0.337004  55 C  pz              587      0.337004  56 C  pz        
+   267      0.297575  28 N  pz              601      0.297575  57 N  pz        
+
+ Vector  233  Occ=0.000000D+00  E= 2.370118D-01  Symmetry=b2u
+              MO Center= -1.8D-13,  1.0D-12, -1.2D-13, r^2= 7.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   108      0.657712  12 H  s               110     -0.657712  13 H  s         
+   756      0.657712  72 H  s               758     -0.657712  73 H  s         
+   144     -0.551555  16 C  s               158      0.551555  17 C  s         
+   704     -0.551555  68 C  s               718      0.551555  69 C  s         
+   330     -0.546644  33 H  s               332      0.546644  34 H  s         
+
+ Vector  234  Occ=0.000000D+00  E= 2.371820D-01  Symmetry=b2g
+              MO Center=  5.2D-12, -9.4D-11,  4.6D-14, r^2= 3.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   309     -0.355099  31 C  pz              323     -0.355099  32 C  pz        
+   545      0.355099  53 C  pz              559      0.355099  54 C  pz        
+   281      0.338536  29 C  pz              295      0.338536  30 C  pz        
+   573     -0.338536  55 C  pz              587     -0.338536  56 C  pz        
+   267      0.300133  28 N  pz              601     -0.300133  57 N  pz        
+
+ Vector  235  Occ=0.000000D+00  E= 2.539016D-01  Symmetry=b3u
+              MO Center= -2.2D-14,  9.5D-13,  1.7D-14, r^2= 9.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   256      0.789959  26 H  s               258      0.789959  27 H  s         
+   608     -0.789959  58 H  s               610     -0.789959  59 H  s         
+   204     -0.588327  22 C  s               218     -0.588327  23 C  s         
+   644      0.588327  62 C  s               658      0.588327  63 C  s         
+     2      0.483208   1 H  s                 4      0.483208   2 H  s         
+
+ Vector  236  Occ=0.000000D+00  E= 2.543069D-01  Symmetry=ag
+              MO Center=  4.4D-13,  6.2D-13,  1.8D-14, r^2= 9.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   256      0.776609  26 H  s               258      0.776609  27 H  s         
+   608      0.776609  58 H  s               610      0.776609  59 H  s         
+   204     -0.600940  22 C  s               218     -0.600940  23 C  s         
+   644     -0.600940  62 C  s               658     -0.600940  63 C  s         
+     2      0.487401   1 H  s                 4      0.487401   2 H  s         
+
+ Vector  237  Occ=0.000000D+00  E= 2.603060D-01  Symmetry=au
+              MO Center= -6.8D-11,  2.4D-14,  9.6D-14, r^2= 1.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   341      0.410291  35 C  pz              355     -0.410291  36 C  pz        
+   513     -0.410291  49 C  pz              527      0.410291  50 C  pz        
+   369     -0.264046  37 N  pz              383      0.264046  38 N  pz        
+   485      0.264046  47 N  pz              499     -0.264046  48 N  pz        
+   309     -0.255944  31 C  pz              323      0.255944  32 C  pz        
+
+ Vector  238  Occ=0.000000D+00  E= 2.605623D-01  Symmetry=b2u
+              MO Center= -6.0D-13,  2.2D-13, -3.4D-13, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   256      0.750937  26 H  s               258     -0.750937  27 H  s         
+   608      0.750937  58 H  s               610     -0.750937  59 H  s         
+     2      0.729522   1 H  s                 4     -0.729522   2 H  s         
+   862      0.729522  83 H  s               864     -0.729522  84 H  s         
+    11      0.540397   3 C  px               25     -0.540397   4 C  px        
+
+ Vector  239  Occ=0.000000D+00  E= 2.608518D-01  Symmetry=b1g
+              MO Center=  1.3D-12, -1.2D-13,  2.3D-13, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   256      0.747650  26 H  s               258     -0.747650  27 H  s         
+   608     -0.747650  58 H  s               610      0.747650  59 H  s         
+     2      0.743897   1 H  s                 4     -0.743897   2 H  s         
+   862     -0.743897  83 H  s               864      0.743897  84 H  s         
+    11      0.546964   3 C  px               25     -0.546964   4 C  px        
+
+ Vector  240  Occ=0.000000D+00  E= 2.667427D-01  Symmetry=b3u
+              MO Center= -3.0D-12,  2.0D-12, -1.2D-13, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   108      0.813172  12 H  s               110      0.813172  13 H  s         
+   756     -0.813172  72 H  s               758     -0.813172  73 H  s         
+   256     -0.563189  26 H  s               258     -0.563189  27 H  s         
+   608      0.563189  58 H  s               610      0.563189  59 H  s         
+    10     -0.533792   3 C  s                24     -0.533792   4 C  s         
+
+ Vector  241  Occ=0.000000D+00  E= 2.670199D-01  Symmetry=ag
+              MO Center=  2.2D-12,  4.2D-13, -1.4D-13, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   108      0.800733  12 H  s               110      0.800733  13 H  s         
+   756      0.800733  72 H  s               758      0.800733  73 H  s         
+   256     -0.622532  26 H  s               258     -0.622532  27 H  s         
+   608     -0.622532  58 H  s               610     -0.622532  59 H  s         
+    10     -0.516143   3 C  s                24     -0.516143   4 C  s         
+
+ Vector  242  Occ=0.000000D+00  E= 2.683139D-01  Symmetry=b3u
+              MO Center=  6.9D-12,  9.6D-13,  1.1D-13, r^2= 2.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   366      0.880725  37 N  s               380      0.880725  38 N  s         
+   482     -0.880725  47 N  s               496     -0.880725  48 N  s         
+   232     -0.629094  24 C  s               246     -0.629094  25 C  s         
+   616      0.629094  60 C  s               630      0.629094  61 C  s         
+   339     -0.498240  35 C  px              353     -0.498240  36 C  px        
+
+ Vector  243  Occ=0.000000D+00  E= 2.728556D-01  Symmetry=b2u
+              MO Center=  3.5D-12, -8.6D-13, -2.2D-13, r^2= 1.3D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.813097   1 H  s                 4     -0.813097   2 H  s         
+   862      0.813097  83 H  s               864     -0.813097  84 H  s         
+    12      0.534012   3 C  py               26      0.534012   4 C  py        
+   840      0.534012  81 C  py              854      0.534012  82 C  py        
+   108      0.528710  12 H  s               110     -0.528710  13 H  s         
+
+ Vector  244  Occ=0.000000D+00  E= 2.729971D-01  Symmetry=b1g
+              MO Center=  9.6D-13, -4.9D-13, -3.2D-13, r^2= 1.3D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.799416   1 H  s                 4     -0.799416   2 H  s         
+   862     -0.799416  83 H  s               864      0.799416  84 H  s         
+   108      0.540373  12 H  s               110     -0.540373  13 H  s         
+   756     -0.540373  72 H  s               758      0.540373  73 H  s         
+    12      0.532507   3 C  py               26      0.532507   4 C  py        
+
+ Vector  245  Occ=0.000000D+00  E= 2.830893D-01  Symmetry=ag
+              MO Center= -9.8D-12, -1.6D-12, -2.7D-13, r^2= 2.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   366      1.011941  37 N  s               380      1.011941  38 N  s         
+   482      1.011941  47 N  s               496      1.011941  48 N  s         
+   232     -0.773190  24 C  s               246     -0.773190  25 C  s         
+   616     -0.773190  60 C  s               630     -0.773190  61 C  s         
+   418     -0.758015  41 H  s               448     -0.758015  44 H  s         
+
+ Vector  246  Occ=0.000000D+00  E= 2.954973D-01  Symmetry=b1g
+              MO Center= -2.2D-13,  1.8D-12,  6.8D-13, r^2= 4.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   232      0.820448  24 C  s               246     -0.820448  25 C  s         
+   616     -0.820448  60 C  s               630      0.820448  61 C  s         
+   116      0.751581  14 C  s               130     -0.751581  15 C  s         
+   732     -0.751581  70 C  s               746      0.751581  71 C  s         
+   394      0.747425  39 C  s               408     -0.747425  40 C  s         
+
+ Vector  247  Occ=0.000000D+00  E= 2.964257D-01  Symmetry=b2u
+              MO Center=  3.5D-12, -2.5D-14,  6.5D-13, r^2= 5.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   116      0.840090  14 C  s               130     -0.840090  15 C  s         
+   732      0.840090  70 C  s               746     -0.840090  71 C  s         
+   232      0.771930  24 C  s               246     -0.771930  25 C  s         
+   616      0.771930  60 C  s               630     -0.771930  61 C  s         
+   176     -0.643020  20 N  s               190      0.643020  21 N  s         
+
+ Vector  248  Occ=0.000000D+00  E= 3.023918D-01  Symmetry=b3g
+              MO Center=  1.2D-12,  1.1D-11, -9.8D-15, r^2= 7.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   397      0.470294  39 C  pz              411     -0.470294  40 C  pz        
+   457      0.470294  45 C  pz              471     -0.470294  46 C  pz        
+   427     -0.464678  42 C  pz              441      0.464678  43 C  pz        
+   393      0.301124  39 C  pz              407     -0.301124  40 C  pz        
+   453      0.301124  45 C  pz              467     -0.301124  46 C  pz        
+
+ Vector  249  Occ=0.000000D+00  E= 3.048357D-01  Symmetry=b3u
+              MO Center=  9.6D-13, -6.9D-14, -1.8D-13, r^2= 9.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      1.092785   7 C  s                56      1.092785   8 C  s         
+   806     -1.092785  77 C  s               820     -1.092785  78 C  s         
+   116     -0.966660  14 C  s               130     -0.966660  15 C  s         
+   732      0.966660  70 C  s               746      0.966660  71 C  s         
+   145     -0.571797  16 C  px              159     -0.571797  17 C  px        
+
+ Vector  250  Occ=0.000000D+00  E= 3.055861D-01  Symmetry=ag
+              MO Center=  2.0D-11,  1.6D-13, -1.9D-13, r^2= 9.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      1.127814   7 C  s                56      1.127814   8 C  s         
+   806      1.127814  77 C  s               820      1.127814  78 C  s         
+   116     -1.031781  14 C  s               130     -1.031781  15 C  s         
+   732     -1.031781  70 C  s               746     -1.031781  71 C  s         
+    72     -0.571617   9 C  py               86      0.571617  10 C  py        
+
+ Vector  251  Occ=0.000000D+00  E= 3.085883D-01  Symmetry=b1g
+              MO Center= -5.4D-12, -2.3D-12, -8.4D-14, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   116      0.913539  14 C  s               130     -0.913539  15 C  s         
+   732     -0.913539  70 C  s               746      0.913539  71 C  s         
+   394     -0.802651  39 C  s               408      0.802651  40 C  s         
+   454      0.802651  45 C  s               468     -0.802651  46 C  s         
+   425     -0.627867  42 C  px              439      0.627867  43 C  px        
+
+ Vector  252  Occ=0.000000D+00  E= 3.114569D-01  Symmetry=b2u
+              MO Center= -8.9D-13, -1.9D-14,  1.1D-14, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   232      0.849303  24 C  s               246     -0.849303  25 C  s         
+   616      0.849303  60 C  s               630     -0.849303  61 C  s         
+   116     -0.751118  14 C  s               130      0.751118  15 C  s         
+   732     -0.751118  70 C  s               746      0.751118  71 C  s         
+   205     -0.659068  22 C  px              219      0.659068  23 C  px        
+
+ Vector  253  Occ=0.000000D+00  E= 3.130433D-01  Symmetry=b3u
+              MO Center= -2.1D-12, -2.3D-13,  1.7D-14, r^2= 6.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306      0.759818  31 C  s               320      0.759818  32 C  s         
+   542     -0.759818  53 C  s               556     -0.759818  54 C  s         
+   232     -0.645535  24 C  s               246     -0.645535  25 C  s         
+   616      0.645535  60 C  s               630      0.645535  61 C  s         
+   176      0.538815  20 N  s               190      0.538815  21 N  s         
+
+ Vector  254  Occ=0.000000D+00  E= 3.147931D-01  Symmetry=ag
+              MO Center=  8.5D-12, -1.5D-13,  6.1D-13, r^2= 5.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306      0.730704  31 C  s               320      0.730704  32 C  s         
+   542      0.730704  53 C  s               556      0.730704  54 C  s         
+   232     -0.555969  24 C  s               246     -0.555969  25 C  s         
+   616     -0.555969  60 C  s               630     -0.555969  61 C  s         
+   366     -0.504122  37 N  s               380     -0.504122  38 N  s         
+
+ Vector  255  Occ=0.000000D+00  E= 3.173010D-01  Symmetry=b1g
+              MO Center=  1.3D-12, -2.8D-12,  6.9D-14, r^2= 5.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   425      0.848875  42 C  px              439     -0.848875  43 C  px        
+   232     -0.709611  24 C  s               246      0.709611  25 C  s         
+   616      0.709611  60 C  s               630     -0.709611  61 C  s         
+   394      0.705458  39 C  s               408     -0.705458  40 C  s         
+   454     -0.705458  45 C  s               468      0.705458  46 C  s         
+
+ Vector  256  Occ=0.000000D+00  E= 3.225366D-01  Symmetry=b2u
+              MO Center= -1.8D-13, -1.4D-12,  9.6D-13, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.590948   7 C  s                56     -0.590948   8 C  s         
+   806      0.590948  77 C  s               820     -0.590948  78 C  s         
+    71      0.560200   9 C  px               85     -0.560200  10 C  px        
+   278     -0.558154  29 C  s               292      0.558154  30 C  s         
+   570     -0.558154  55 C  s               584      0.558154  56 C  s         
+
+ Vector  257  Occ=0.000000D+00  E= 3.345364D-01  Symmetry=b1g
+              MO Center=  9.4D-13,  2.4D-12, -3.5D-14, r^2= 8.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.708357   3 C  py               26      0.708357   4 C  py        
+   204      0.711708  22 C  s               218     -0.711708  23 C  s         
+   644     -0.711708  62 C  s               658      0.711708  63 C  s         
+   840     -0.708357  81 C  py              854     -0.708357  82 C  py        
+    42      0.657341   7 C  s                56     -0.657341   8 C  s         
+
+ Vector  258  Occ=0.000000D+00  E= 3.349752D-01  Symmetry=b2u
+              MO Center=  1.0D-11,  1.6D-12, -2.3D-13, r^2= 8.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204      0.716441  22 C  s               218     -0.716441  23 C  s         
+   644      0.716441  62 C  s               658     -0.716441  63 C  s         
+   176     -0.625914  20 N  s               190      0.625914  21 N  s         
+   672     -0.625914  64 N  s               686      0.625914  65 N  s         
+   338      0.591225  35 C  s               352     -0.591225  36 C  s         
+
+ Vector  259  Occ=0.000000D+00  E= 3.351807D-01  Symmetry=ag
+              MO Center=  1.3D-12,  1.1D-12,  5.3D-14, r^2= 4.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      0.798686  42 C  s               438      0.798686  43 C  s         
+   394     -0.579753  39 C  s               408     -0.579753  40 C  s         
+   454     -0.579753  45 C  s               468     -0.579753  46 C  s         
+   338     -0.547219  35 C  s               352     -0.547219  36 C  s         
+   510     -0.547219  49 C  s               524     -0.547219  50 C  s         
+
+ Vector  260  Occ=0.000000D+00  E= 3.399904D-01  Symmetry=b3u
+              MO Center= -8.3D-14, -2.8D-13,  7.0D-15, r^2= 8.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      0.647211   9 C  s                84      0.647211  10 C  s         
+   778     -0.647211  75 C  s               792     -0.647211  76 C  s         
+   116     -0.633870  14 C  s               130     -0.633870  15 C  s         
+   732      0.633870  70 C  s               746      0.633870  71 C  s         
+   232     -0.535914  24 C  s               246     -0.535914  25 C  s         
+
+ Vector  261  Occ=0.000000D+00  E= 3.465588D-01  Symmetry=ag
+              MO Center= -3.2D-13,  6.9D-13, -8.4D-14, r^2= 9.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      0.871178  11 N  s               764      0.871178  74 N  s         
+   116      0.672912  14 C  s               130      0.672912  15 C  s         
+   732      0.672912  70 C  s               746      0.672912  71 C  s         
+    70     -0.580365   9 C  s                84     -0.580365  10 C  s         
+   778     -0.580365  75 C  s               792     -0.580365  76 C  s         
+
+ Vector  262  Occ=0.000000D+00  E= 3.482814D-01  Symmetry=b1g
+              MO Center= -2.5D-13, -3.5D-12, -1.7D-13, r^2= 4.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   425      1.100015  42 C  px              439     -1.100015  43 C  px        
+   394      0.814883  39 C  s               408     -0.814883  40 C  s         
+   454     -0.814883  45 C  s               468      0.814883  46 C  s         
+   395      0.633795  39 C  px              409     -0.633795  40 C  px        
+   455      0.633795  45 C  px              469     -0.633795  46 C  px        
+
+ Vector  263  Occ=0.000000D+00  E= 3.501537D-01  Symmetry=b3u
+              MO Center= -1.5D-12,  4.5D-12,  1.9D-14, r^2= 6.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264     -0.860601  28 N  s               598      0.860601  57 N  s         
+    98      0.810023  11 N  s               764     -0.810023  74 N  s         
+   307     -0.530421  31 C  px              321     -0.530421  32 C  px        
+   543     -0.530421  53 C  px              557     -0.530421  54 C  px        
+   330     -0.491635  33 H  s               332     -0.491635  34 H  s         
+
+ Vector  264  Occ=0.000000D+00  E= 3.610962D-01  Symmetry=b2u
+              MO Center= -5.6D-13, -1.8D-12, -5.4D-13, r^2= 4.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338      1.014749  35 C  s               352     -1.014749  36 C  s         
+   510      1.014749  49 C  s               524     -1.014749  50 C  s         
+   232     -0.620372  24 C  s               246      0.620372  25 C  s         
+   616     -0.620372  60 C  s               630      0.620372  61 C  s         
+   396     -0.598049  39 C  py              410     -0.598049  40 C  py        
+
+ Vector  265  Occ=0.000000D+00  E= 3.652796D-01  Symmetry=b3u
+              MO Center= -7.7D-13, -7.7D-13,  2.2D-14, r^2= 9.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      1.015481   7 C  s                56      1.015481   8 C  s         
+   806     -1.015481  77 C  s               820     -1.015481  78 C  s         
+   232     -0.861737  24 C  s               246     -0.861737  25 C  s         
+   616      0.861737  60 C  s               630      0.861737  61 C  s         
+   116     -0.734256  14 C  s               130     -0.734256  15 C  s         
+
+ Vector  266  Occ=0.000000D+00  E= 3.667128D-01  Symmetry=ag
+              MO Center= -4.1D-12, -4.2D-13, -8.8D-14, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      1.015791   7 C  s                56      1.015791   8 C  s         
+   806      1.015791  77 C  s               820      1.015791  78 C  s         
+   232     -0.890019  24 C  s               246     -0.890019  25 C  s         
+   616     -0.890019  60 C  s               630     -0.890019  61 C  s         
+   116     -0.727120  14 C  s               130     -0.727120  15 C  s         
+
+ Vector  267  Occ=0.000000D+00  E= 3.693800D-01  Symmetry=b2u
+              MO Center= -2.3D-12,  3.3D-12,  4.1D-13, r^2= 8.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   117      0.706651  14 C  px              131     -0.706651  15 C  px        
+   733     -0.706651  70 C  px              747      0.706651  71 C  px        
+   176     -0.651191  20 N  s               190      0.651191  21 N  s         
+   672     -0.651191  64 N  s               686      0.651191  65 N  s         
+    12      0.619685   3 C  py               26      0.619685   4 C  py        
+
+ Vector  268  Occ=0.000000D+00  E= 3.708291D-01  Symmetry=b1g
+              MO Center= -4.5D-13,  1.2D-12,  1.1D-13, r^2= 6.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   168      0.708880  18 H  s               170     -0.708880  19 H  s         
+   696     -0.708880  66 H  s               698      0.708880  67 H  s         
+   425      0.628627  42 C  px              439     -0.628627  43 C  px        
+   279     -0.492860  29 C  px              293      0.492860  30 C  px        
+   571     -0.492860  55 C  px              585      0.492860  56 C  px        
+
+ Vector  269  Occ=0.000000D+00  E= 3.810479D-01  Symmetry=b1g
+              MO Center= -1.8D-12,  5.8D-13,  1.6D-12, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   232      1.032846  24 C  s               246     -1.032846  25 C  s         
+   616     -1.032846  60 C  s               630      1.032846  61 C  s         
+   204     -0.611847  22 C  s               218      0.611847  23 C  s         
+   308      0.613792  31 C  py              322      0.613792  32 C  py        
+   544     -0.613792  53 C  py              558     -0.613792  54 C  py        
+
+ Vector  270  Occ=0.000000D+00  E= 3.946118D-01  Symmetry=ag
+              MO Center=  9.7D-12,  1.5D-12, -1.4D-13, r^2= 5.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      1.791122  28 N  s               598      1.791122  57 N  s         
+   308     -1.136239  31 C  py              322      1.136239  32 C  py        
+   544     -1.136239  53 C  py              558      1.136239  54 C  py        
+    98     -0.932467  11 N  s               764     -0.932467  74 N  s         
+   306     -0.873190  31 C  s               320     -0.873190  32 C  s         
+
+ Vector  271  Occ=0.000000D+00  E= 3.957625D-01  Symmetry=b3u
+              MO Center= -8.2D-12, -1.4D-13, -8.8D-14, r^2= 5.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   394      1.052767  39 C  s               408      1.052767  40 C  s         
+   454     -1.052767  45 C  s               468     -1.052767  46 C  s         
+   425      0.913429  42 C  px              439      0.913429  43 C  px        
+    98     -0.892222  11 N  s               764      0.892222  74 N  s         
+   264      0.863287  28 N  s               598     -0.863287  57 N  s         
+
+ Vector  272  Occ=0.000000D+00  E= 3.970079D-01  Symmetry=b2u
+              MO Center=  8.2D-13, -4.6D-13, -6.5D-13, r^2= 6.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   116      1.008569  14 C  s               130     -1.008569  15 C  s         
+   732      1.008569  70 C  s               746     -1.008569  71 C  s         
+   338      0.898745  35 C  s               352     -0.898745  36 C  s         
+   510      0.898745  49 C  s               524     -0.898745  50 C  s         
+   144     -0.804237  16 C  s               158      0.804237  17 C  s         
+
+ Vector  273  Occ=0.000000D+00  E= 4.040371D-01  Symmetry=b3u
+              MO Center=  1.3D-13,  1.2D-12,  1.8D-17, r^2= 5.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      1.963731  28 N  s               598     -1.963731  57 N  s         
+   306     -1.022725  31 C  s               320     -1.022725  32 C  s         
+   542      1.022725  53 C  s               556      1.022725  54 C  s         
+   308     -0.991945  31 C  py              322      0.991945  32 C  py        
+   544      0.991945  53 C  py              558     -0.991945  54 C  py        
+
+ Vector  274  Occ=0.000000D+00  E= 4.043218D-01  Symmetry=ag
+              MO Center=  4.2D-12,  5.7D-12, -4.8D-14, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      1.658614  28 N  s               598      1.658614  57 N  s         
+    98      1.076046  11 N  s               764      1.076046  74 N  s         
+    42     -1.021207   7 C  s                56     -1.021207   8 C  s         
+   806     -1.021207  77 C  s               820     -1.021207  78 C  s         
+   232     -1.005369  24 C  s               246     -1.005369  25 C  s         
+
+ Vector  275  Occ=0.000000D+00  E= 4.083972D-01  Symmetry=b1g
+              MO Center=  8.1D-12,  2.4D-14,  2.1D-13, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144     -1.079205  16 C  s               158      1.079205  17 C  s         
+   704      1.079205  68 C  s               718     -1.079205  69 C  s         
+   116      1.059578  14 C  s               130     -1.059578  15 C  s         
+   732     -1.059578  70 C  s               746      1.059578  71 C  s         
+   338      0.976320  35 C  s               352     -0.976320  36 C  s         
+
+ Vector  276  Occ=0.000000D+00  E= 4.104948D-01  Symmetry=b3u
+              MO Center= -1.7D-13,  2.9D-12, -2.4D-16, r^2= 3.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   425      1.337808  42 C  px              439      1.337808  43 C  px        
+   394      1.196722  39 C  s               408      1.196722  40 C  s         
+   454     -1.196722  45 C  s               468     -1.196722  46 C  s         
+   366     -0.958797  37 N  s               380     -0.958797  38 N  s         
+   482      0.958797  47 N  s               496      0.958797  48 N  s         
+
+ Vector  277  Occ=0.000000D+00  E= 4.185180D-01  Symmetry=ag
+              MO Center=  5.0D-09,  8.8D-09,  1.1D-13, r^2= 3.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   426      1.006668  42 C  py              440     -1.006668  43 C  py        
+   424      0.802690  42 C  s               438      0.802690  43 C  s         
+   395     -0.755689  39 C  px              409     -0.755689  40 C  px        
+   455      0.755689  45 C  px              469      0.755689  46 C  px        
+   418      0.724754  41 H  s               448      0.724754  44 H  s         
+
+ Vector  278  Occ=0.000000D+00  E= 4.189675D-01  Symmetry=b2u
+              MO Center= -2.6D-12, -8.5D-09, -1.1D-13, r^2= 5.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   339      1.229022  35 C  px              353     -1.229022  36 C  px        
+   366     -1.233844  37 N  s               380      1.233844  38 N  s         
+   482     -1.233844  47 N  s               496      1.233844  48 N  s         
+   511     -1.229022  49 C  px              525      1.229022  50 C  px        
+   204     -1.016337  22 C  s               218      1.016337  23 C  s         
+
+ Vector  279  Occ=0.000000D+00  E= 4.349195D-01  Symmetry=b3u
+              MO Center= -4.5D-09,  4.7D-12, -4.8D-14, r^2= 5.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      1.416146  28 N  s               598     -1.416146  57 N  s         
+   308     -1.353360  31 C  py              322      1.353360  32 C  py        
+   544      1.353360  53 C  py              558     -1.353360  54 C  py        
+   233     -1.155015  24 C  px              247     -1.155015  25 C  px        
+   617     -1.155015  60 C  px              631     -1.155015  61 C  px        
+
+ Vector  280  Occ=0.000000D+00  E= 4.375429D-01  Symmetry=b1g
+              MO Center=  2.7D-13, -1.5D-12, -1.9D-13, r^2= 3.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   366      1.952989  37 N  s               380     -1.952989  38 N  s         
+   482     -1.952989  47 N  s               496      1.952989  48 N  s         
+   339     -1.619743  35 C  px              353      1.619743  36 C  px        
+   511     -1.619743  49 C  px              525      1.619743  50 C  px        
+   278     -1.174449  29 C  s               292      1.174449  30 C  s         
+
+ Vector  281  Occ=0.000000D+00  E= 4.397516D-01  Symmetry=b2u
+              MO Center=  2.1D-12, -4.8D-10,  5.9D-13, r^2= 3.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      1.326092  42 C  s               438     -1.326092  43 C  s         
+   278      1.175647  29 C  s               292     -1.175647  30 C  s         
+   570      1.175647  55 C  s               584     -1.175647  56 C  s         
+   366     -1.133377  37 N  s               380      1.133377  38 N  s         
+   482     -1.133377  47 N  s               496      1.133377  48 N  s         
+
+ Vector  282  Occ=0.000000D+00  E= 4.481192D-01  Symmetry=ag
+              MO Center=  3.9D-13, -3.6D-12,  3.1D-14, r^2= 5.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   233      1.029736  24 C  px              247      1.029736  25 C  px        
+   617     -1.029736  60 C  px              631     -1.029736  61 C  px        
+   308      0.881571  31 C  py              322     -0.881571  32 C  py        
+   544      0.881571  53 C  py              558     -0.881571  54 C  py        
+   117      0.849995  14 C  px              131      0.849995  15 C  px        
+
+ Vector  283  Occ=0.000000D+00  E= 4.615443D-01  Symmetry=b2u
+              MO Center=  5.2D-12, -1.4D-11, -1.7D-14, r^2= 3.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      1.776505  42 C  s               438     -1.776505  43 C  s         
+   339      1.381347  35 C  px              353     -1.381347  36 C  px        
+   511     -1.381347  49 C  px              525      1.381347  50 C  px        
+   366     -1.318149  37 N  s               380      1.318149  38 N  s         
+   482     -1.318149  47 N  s               496      1.318149  48 N  s         
+
+ Vector  284  Occ=0.000000D+00  E= 4.666122D-01  Symmetry=b3u
+              MO Center= -3.2D-10,  2.5D-13,  4.9D-15, r^2= 4.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   394      1.693786  39 C  s               408      1.693786  40 C  s         
+   454     -1.693786  45 C  s               468     -1.693786  46 C  s         
+   425      1.358825  42 C  px              439      1.358825  43 C  px        
+   338     -0.784312  35 C  s               352     -0.784312  36 C  s         
+   510      0.784312  49 C  s               524      0.784312  50 C  s         
+
+ Vector  285  Occ=0.000000D+00  E= 4.699917D-01  Symmetry=b1g
+              MO Center= -2.2D-13, -2.8D-13, -2.4D-13, r^2= 5.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   339      1.094267  35 C  px              353     -1.094267  36 C  px        
+   511      1.094267  49 C  px              525     -1.094267  50 C  px        
+   233      0.931225  24 C  px              247     -0.931225  25 C  px        
+   617      0.931225  60 C  px              631     -0.931225  61 C  px        
+   366     -0.925990  37 N  s               380      0.925990  38 N  s         
+
+ Vector  286  Occ=0.000000D+00  E= 4.766907D-01  Symmetry=ag
+              MO Center=  1.7D-12, -1.4D-12, -1.5D-13, r^2= 6.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      1.066736   9 C  s                84      1.066736  10 C  s         
+   778      1.066736  75 C  s               792      1.066736  76 C  s         
+   424      0.940658  42 C  s               438      0.940658  43 C  s         
+   306     -0.901928  31 C  s               320     -0.901928  32 C  s         
+   542     -0.901928  53 C  s               556     -0.901928  54 C  s         
+
+ Vector  287  Occ=0.000000D+00  E= 4.824455D-01  Symmetry=b2u
+              MO Center= -1.2D-12,  4.1D-11,  7.1D-14, r^2= 5.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   366      1.614746  37 N  s               380     -1.614746  38 N  s         
+   482      1.614746  47 N  s               496     -1.614746  48 N  s         
+   424     -1.408913  42 C  s               438      1.408913  43 C  s         
+   306     -1.338359  31 C  s               320      1.338359  32 C  s         
+   542     -1.338359  53 C  s               556      1.338359  54 C  s         
+
+ Vector  288  Occ=0.000000D+00  E= 4.831863D-01  Symmetry=b1g
+              MO Center=  6.2D-12, -4.8D-12, -1.4D-12, r^2= 5.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338     -1.148742  35 C  s               352      1.148742  36 C  s         
+   510      1.148742  49 C  s               524     -1.148742  50 C  s         
+   306     -1.073224  31 C  s               320      1.073224  32 C  s         
+   542      1.073224  53 C  s               556     -1.073224  54 C  s         
+    70      1.058674   9 C  s                84     -1.058674  10 C  s         
+
+ Vector  289  Occ=0.000000D+00  E= 4.849584D-01  Symmetry=b3u
+              MO Center=  1.3D-10,  4.8D-13,  1.9D-15, r^2= 8.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      1.324347   9 C  s                84      1.324347  10 C  s         
+   778     -1.324347  75 C  s               792     -1.324347  76 C  s         
+   394     -1.119990  39 C  s               408     -1.119990  40 C  s         
+   454      1.119990  45 C  s               468      1.119990  46 C  s         
+   117      0.979690  14 C  px              131      0.979690  15 C  px        
+
+ Vector  290  Occ=0.000000D+00  E= 4.849790D-01  Symmetry=ag
+              MO Center= -2.0D-12, -4.8D-13, -2.6D-13, r^2= 5.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      1.140230  42 C  s               438      1.140230  43 C  s         
+   116      0.880274  14 C  s               130      0.880274  15 C  s         
+   732      0.880274  70 C  s               746      0.880274  71 C  s         
+    70     -0.848091   9 C  s                84     -0.848091  10 C  s         
+   778     -0.848091  75 C  s               792     -0.848091  76 C  s         
+
+ Vector  291  Occ=0.000000D+00  E= 4.993461D-01  Symmetry=b1g
+              MO Center=  3.7D-12, -1.5D-13, -1.4D-14, r^2= 3.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   425      1.075155  42 C  px              439     -1.075155  43 C  px        
+   395      1.050602  39 C  px              409     -1.050602  40 C  px        
+   455      1.050602  45 C  px              469     -1.050602  46 C  px        
+   306     -0.915787  31 C  s               320      0.915787  32 C  s         
+   542      0.915787  53 C  s               556     -0.915787  54 C  s         
+
+ Vector  292  Occ=0.000000D+00  E= 4.994341D-01  Symmetry=b3u
+              MO Center=  1.2D-10, -8.5D-13, -3.4D-14, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      1.658375  29 C  s               292      1.658375  30 C  s         
+   570     -1.658375  55 C  s               584     -1.658375  56 C  s         
+   308      1.294437  31 C  py              322     -1.294437  32 C  py        
+   544     -1.294437  53 C  py              558      1.294437  54 C  py        
+    98     -1.266426  11 N  s               764      1.266426  74 N  s         
+
+ Vector  293  Occ=0.000000D+00  E= 5.032137D-01  Symmetry=b2u
+              MO Center=  2.0D-12, -2.7D-10, -2.1D-12, r^2= 3.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338      1.145613  35 C  s               352     -1.145613  36 C  s         
+   510      1.145613  49 C  s               524     -1.145613  50 C  s         
+    10      0.857932   3 C  s                24     -0.857932   4 C  s         
+   838      0.857932  81 C  s               852     -0.857932  82 C  s         
+   233     -0.816992  24 C  px              247      0.816992  25 C  px        
+
+ Vector  294  Occ=0.000000D+00  E= 5.043959D-01  Symmetry=ag
+              MO Center= -5.2D-13,  1.2D-12, -4.3D-13, r^2= 5.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      1.549161  29 C  s               292      1.549161  30 C  s         
+   570      1.549161  55 C  s               584      1.549161  56 C  s         
+   308      1.409667  31 C  py              322     -1.409667  32 C  py        
+   544      1.409667  53 C  py              558     -1.409667  54 C  py        
+   264     -1.173378  28 N  s               598     -1.173378  57 N  s         
+
+ Vector  295  Occ=0.000000D+00  E= 5.188834D-01  Symmetry=b2u
+              MO Center= -8.0D-13,  1.9D-10, -4.2D-14, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   205      1.089964  22 C  px              219     -1.089964  23 C  px        
+   645     -1.089964  62 C  px              659      1.089964  63 C  px        
+   145      1.071205  16 C  px              159     -1.071205  17 C  px        
+   705     -1.071205  68 C  px              719      1.071205  69 C  px        
+   234      0.818019  24 C  py              248      0.818019  25 C  py        
+
+ Vector  296  Occ=0.000000D+00  E= 5.193174D-01  Symmetry=b1g
+              MO Center= -3.7D-13, -7.1D-14, -4.2D-14, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   205      1.162490  22 C  px              219     -1.162490  23 C  px        
+   645      1.162490  62 C  px              659     -1.162490  63 C  px        
+   145      1.123989  16 C  px              159     -1.123989  17 C  px        
+   705      1.123989  68 C  px              719     -1.123989  69 C  px        
+   234      0.817924  24 C  py              248      0.817924  25 C  py        
+
+ Vector  297  Occ=0.000000D+00  E= 5.280991D-01  Symmetry=ag
+              MO Center= -1.1D-11, -2.0D-12,  1.9D-13, r^2= 5.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   233      1.593722  24 C  px              247      1.593722  25 C  px        
+   617     -1.593722  60 C  px              631     -1.593722  61 C  px        
+   279      1.397298  29 C  px              293      1.397298  30 C  px        
+   571     -1.397298  55 C  px              585     -1.397298  56 C  px        
+   264     -1.329996  28 N  s               598     -1.329996  57 N  s         
+
+ Vector  298  Occ=0.000000D+00  E= 5.292548D-01  Symmetry=b2u
+              MO Center= -1.5D-12,  1.2D-10, -3.8D-13, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   117     -1.373655  14 C  px              131      1.373655  15 C  px        
+   733      1.373655  70 C  px              747     -1.373655  71 C  px        
+    72      1.315002   9 C  py               86      1.315002  10 C  py        
+   780      1.315002  75 C  py              794      1.315002  76 C  py        
+    44      1.195326   7 C  py               58      1.195326   8 C  py        
+
+ Vector  299  Occ=0.000000D+00  E= 5.300959D-01  Symmetry=b1g
+              MO Center=  5.5D-13, -2.2D-12, -3.9D-14, r^2= 9.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   117     -1.353330  14 C  px              131      1.353330  15 C  px        
+   733     -1.353330  70 C  px              747      1.353330  71 C  px        
+    72      1.332329   9 C  py               86      1.332329  10 C  py        
+   780     -1.332329  75 C  py              794     -1.332329  76 C  py        
+    44      1.255835   7 C  py               58      1.255835   8 C  py        
+
+ Vector  300  Occ=0.000000D+00  E= 5.306935D-01  Symmetry=b3u
+              MO Center= -9.5D-12, -4.0D-13, -1.5D-13, r^2= 7.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      1.356636  11 N  s               764     -1.356636  74 N  s         
+   205      1.172006  22 C  px              219      1.172006  23 C  px        
+   645      1.172006  62 C  px              659      1.172006  63 C  px        
+   116     -1.061714  14 C  s               130     -1.061714  15 C  s         
+   732      1.061714  70 C  s               746      1.061714  71 C  s         
+
+ Vector  301  Occ=0.000000D+00  E= 5.310934D-01  Symmetry=ag
+              MO Center=  2.2D-12,  5.8D-13, -1.1D-13, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      1.255547  11 N  s               764      1.255547  74 N  s         
+   205      1.154027  22 C  px              219      1.154027  23 C  px        
+   645     -1.154027  62 C  px              659     -1.154027  63 C  px        
+   116     -1.102916  14 C  s               130     -1.102916  15 C  s         
+   732     -1.102916  70 C  s               746     -1.102916  71 C  s         
+
+ Vector  302  Occ=0.000000D+00  E= 5.388768D-01  Symmetry=b3u
+              MO Center= -4.0D-10,  1.6D-12,  1.0D-13, r^2= 4.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   233      1.604689  24 C  px              247      1.604689  25 C  px        
+   617      1.604689  60 C  px              631      1.604689  61 C  px        
+   279      1.435185  29 C  px              293      1.435185  30 C  px        
+   571      1.435185  55 C  px              585      1.435185  56 C  px        
+   176      1.236465  20 N  s               190      1.236465  21 N  s         
+
+ Vector  303  Occ=0.000000D+00  E= 5.456813D-01  Symmetry=b1g
+              MO Center= -8.6D-13, -2.4D-14, -6.4D-13, r^2= 9.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.626946   3 C  py               26      1.626946   4 C  py        
+   840     -1.626946  81 C  py              854     -1.626946  82 C  py        
+    10      1.452190   3 C  s                24     -1.452190   4 C  s         
+   838     -1.452190  81 C  s               852      1.452190  82 C  s         
+    44     -1.172219   7 C  py               58     -1.172219   8 C  py        
+
+ Vector  304  Occ=0.000000D+00  E= 5.464305D-01  Symmetry=b2u
+              MO Center=  6.1D-14,  8.5D-11,  3.7D-13, r^2= 9.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.658868   3 C  py               26      1.658868   4 C  py        
+   840      1.658868  81 C  py              854      1.658868  82 C  py        
+    10      1.522489   3 C  s                24     -1.522489   4 C  s         
+   838      1.522489  81 C  s               852     -1.522489  82 C  s         
+    44     -1.184701   7 C  py               58     -1.184701   8 C  py        
+
+ Vector  305  Occ=0.000000D+00  E= 5.658373D-01  Symmetry=b1g
+              MO Center=  5.1D-12,  2.8D-13, -1.5D-13, r^2= 2.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   340      1.745891  35 C  py              354      1.745891  36 C  py        
+   512     -1.745891  49 C  py              526     -1.745891  50 C  py        
+   308     -1.527848  31 C  py              322     -1.527848  32 C  py        
+   544      1.527848  53 C  py              558      1.527848  54 C  py        
+   425     -1.443336  42 C  px              439      1.443336  43 C  px        
+
+ Vector  306  Occ=0.000000D+00  E= 5.672499D-01  Symmetry=b1u
+              MO Center=  3.3D-14, -4.4D-14,  7.3D-14, r^2= 8.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   393      0.364264  39 C  pz              407      0.364264  40 C  pz        
+   453      0.364264  45 C  pz              467      0.364264  46 C  pz        
+   423      0.284588  42 C  pz              437      0.284588  43 C  pz        
+   397     -0.274984  39 C  pz              411     -0.274984  40 C  pz        
+   457     -0.274984  45 C  pz              471     -0.274984  46 C  pz        
+
+ Vector  307  Occ=0.000000D+00  E= 5.714955D-01  Symmetry=b2u
+              MO Center= -1.6D-12, -4.0D-12,  1.4D-13, r^2= 2.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   340      2.251908  35 C  py              354      2.251908  36 C  py        
+   512      2.251908  49 C  py              526      2.251908  50 C  py        
+   308     -1.341775  31 C  py              322     -1.341775  32 C  py        
+   544     -1.341775  53 C  py              558     -1.341775  54 C  py        
+   266     -1.198728  28 N  py              600     -1.198728  57 N  py        
+
+ Vector  308  Occ=0.000000D+00  E= 5.804783D-01  Symmetry=b2g
+              MO Center=  5.0D-13,  2.3D-14, -1.2D-14, r^2= 3.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   337      0.290130  35 C  pz              351      0.290130  36 C  pz        
+   509     -0.290130  49 C  pz              523     -0.290130  50 C  pz        
+   341     -0.227997  35 C  pz              355     -0.227997  36 C  pz        
+   513      0.227997  49 C  pz              527      0.227997  50 C  pz        
+   277      0.222300  29 C  pz              291      0.222300  30 C  pz        
+
+ Vector  309  Occ=0.000000D+00  E= 5.817316D-01  Symmetry=b2u
+              MO Center=  1.2D-12, -3.3D-11,  3.4D-14, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      1.458299  29 C  s               292     -1.458299  30 C  s         
+   570      1.458299  55 C  s               584     -1.458299  56 C  s         
+   307      1.267042  31 C  px              321     -1.267042  32 C  px        
+   543     -1.267042  53 C  px              557      1.267042  54 C  px        
+    42      1.045942   7 C  s                56     -1.045942   8 C  s         
+
+ Vector  310  Occ=0.000000D+00  E= 5.820795D-01  Symmetry=b1g
+              MO Center= -1.1D-12, -4.1D-13,  3.8D-13, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      1.342623  29 C  s               292     -1.342623  30 C  s         
+   570     -1.342623  55 C  s               584      1.342623  56 C  s         
+   307      1.298762  31 C  px              321     -1.298762  32 C  px        
+   543      1.298762  53 C  px              557     -1.298762  54 C  px        
+    42      1.118029   7 C  s                56     -1.118029   8 C  s         
+
+ Vector  311  Occ=0.000000D+00  E= 5.878754D-01  Symmetry=b1u
+              MO Center= -4.5D-13, -1.5D-13, -1.1D-13, r^2= 6.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    69      0.187747   9 C  pz               83      0.187747  10 C  pz        
+   777      0.187747  75 C  pz              791      0.187747  76 C  pz        
+   277      0.186415  29 C  pz              291      0.186415  30 C  pz        
+   569      0.186415  55 C  pz              583      0.186415  56 C  pz        
+    73     -0.162537   9 C  pz               87     -0.162537  10 C  pz        
+
+ Vector  312  Occ=0.000000D+00  E= 5.938683D-01  Symmetry=ag
+              MO Center=  5.1D-13,  9.1D-13,  2.9D-13, r^2= 5.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      1.565482  29 C  s               292      1.565482  30 C  s         
+   570      1.565482  55 C  s               584      1.565482  56 C  s         
+   144      1.529513  16 C  s               158      1.529513  17 C  s         
+   704      1.529513  68 C  s               718      1.529513  69 C  s         
+   204     -1.377285  22 C  s               218     -1.377285  23 C  s         
+
+ Vector  313  Occ=0.000000D+00  E= 5.940305D-01  Symmetry=b2g
+              MO Center=  2.5D-13, -3.0D-14, -9.9D-15, r^2= 9.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    69      0.267647   9 C  pz               83      0.267647  10 C  pz        
+   777     -0.267647  75 C  pz              791     -0.267647  76 C  pz        
+    73     -0.236643   9 C  pz               87     -0.236643  10 C  pz        
+   781      0.236643  75 C  pz              795      0.236643  76 C  pz        
+     9      0.190747   3 C  pz               23      0.190747   4 C  pz        
+
+ Vector  314  Occ=0.000000D+00  E= 5.943203D-01  Symmetry=b3u
+              MO Center= -7.8D-12, -5.4D-12,  2.6D-14, r^2= 5.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      1.570161  29 C  s               292      1.570161  30 C  s         
+   570     -1.570161  55 C  s               584     -1.570161  56 C  s         
+   144      1.559591  16 C  s               158      1.559591  17 C  s         
+   704     -1.559591  68 C  s               718     -1.559591  69 C  s         
+   204     -1.410599  22 C  s               218     -1.410599  23 C  s         
+
+ Vector  315  Occ=0.000000D+00  E= 5.950319D-01  Symmetry=b3g
+              MO Center=  7.7D-13,  4.5D-14,  3.5D-14, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   277      0.212883  29 C  pz              291     -0.212883  30 C  pz        
+   569      0.212883  55 C  pz              583     -0.212883  56 C  pz        
+   203      0.209338  22 C  pz              217     -0.209338  23 C  pz        
+   643      0.209338  62 C  pz              657     -0.209338  63 C  pz        
+   143      0.203032  16 C  pz              157     -0.203032  17 C  pz        
+
+ Vector  316  Occ=0.000000D+00  E= 5.950868D-01  Symmetry=au
+              MO Center=  1.1D-13,  1.0D-15, -5.8D-14, r^2= 7.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   277      0.211811  29 C  pz              291     -0.211811  30 C  pz        
+   569     -0.211811  55 C  pz              583      0.211811  56 C  pz        
+   203      0.209485  22 C  pz              217     -0.209485  23 C  pz        
+   643     -0.209485  62 C  pz              657      0.209485  63 C  pz        
+   143      0.203837  16 C  pz              157     -0.203837  17 C  pz        
+
+ Vector  317  Occ=0.000000D+00  E= 5.982936D-01  Symmetry=b2u
+              MO Center= -7.6D-13, -1.5D-11,  5.5D-13, r^2= 4.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      2.729756  42 C  s               438     -2.729756  43 C  s         
+   395     -2.078866  39 C  px              409      2.078866  40 C  px        
+   455      2.078866  45 C  px              469     -2.078866  46 C  px        
+   426      1.963925  42 C  py              440      1.963925  43 C  py        
+   394     -1.802237  39 C  s               408      1.802237  40 C  s         
+
+ Vector  318  Occ=0.000000D+00  E= 5.996469D-01  Symmetry=b1u
+              MO Center=  7.3D-15, -4.1D-14, -4.3D-14, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    69      0.227002   9 C  pz               83      0.227002  10 C  pz        
+   777      0.227002  75 C  pz              791      0.227002  76 C  pz        
+    73     -0.205678   9 C  pz               87     -0.205678  10 C  pz        
+   781     -0.205678  75 C  pz              795     -0.205678  76 C  pz        
+   305     -0.198886  31 C  pz              319     -0.198886  32 C  pz        
+
+ Vector  319  Occ=0.000000D+00  E= 6.030701D-01  Symmetry=ag
+              MO Center=  1.0D-12, -8.0D-13, -7.7D-14, r^2= 9.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.897659   7 C  py               58     -0.897659   8 C  py        
+   808      0.897659  77 C  py              822     -0.897659  78 C  py        
+    98     -0.786929  11 N  s               764     -0.786929  74 N  s         
+    70      0.601419   9 C  s                84      0.601419  10 C  s         
+   778      0.601419  75 C  s               792      0.601419  76 C  s         
+
+ Vector  320  Occ=0.000000D+00  E= 6.031544D-01  Symmetry=b3u
+              MO Center= -2.6D-11,  2.6D-13, -1.4D-14, r^2= 9.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.977066   7 C  py               58     -0.977066   8 C  py        
+   808     -0.977066  77 C  py              822      0.977066  78 C  py        
+    98     -0.840381  11 N  s               764      0.840381  74 N  s         
+    70      0.699097   9 C  s                84      0.699097  10 C  s         
+   778     -0.699097  75 C  s               792     -0.699097  76 C  s         
+
+ Vector  321  Occ=0.000000D+00  E= 6.046024D-01  Symmetry=b1g
+              MO Center=  1.1D-12, -5.7D-13,  2.5D-13, r^2= 8.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   117      1.812760  14 C  px              131     -1.812760  15 C  px        
+   733      1.812760  70 C  px              747     -1.812760  71 C  px        
+    10     -1.561411   3 C  s                24      1.561411   4 C  s         
+   838      1.561411  81 C  s               852     -1.561411  82 C  s         
+   233     -1.497182  24 C  px              247      1.497182  25 C  px        
+
+ Vector  322  Occ=0.000000D+00  E= 6.099534D-01  Symmetry=b2u
+              MO Center= -1.8D-12,  2.0D-11,  1.9D-14, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      2.588941  42 C  s               438     -2.588941  43 C  s         
+   395     -2.049282  39 C  px              409      2.049282  40 C  px        
+   455      2.049282  45 C  px              469     -2.049282  46 C  px        
+   426      1.914619  42 C  py              440      1.914619  43 C  py        
+    10      1.698863   3 C  s                24     -1.698863   4 C  s         
+
+ Vector  323  Occ=0.000000D+00  E= 6.125408D-01  Symmetry=ag
+              MO Center= -5.7D-14,  2.8D-13, -1.0D-14, r^2= 8.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   394      0.917595  39 C  s               408      0.917595  40 C  s         
+   454      0.917595  45 C  s               468      0.917595  46 C  s         
+   308     -0.561121  31 C  py              322      0.561121  32 C  py        
+   544     -0.561121  53 C  py              558      0.561121  54 C  py        
+   278     -0.530488  29 C  s               292     -0.530488  30 C  s         
+
+ Vector  324  Occ=0.000000D+00  E= 6.155513D-01  Symmetry=b2g
+              MO Center=  1.3D-12,  1.2D-13, -8.2D-15, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.218956   3 C  pz               23      0.218956   4 C  pz        
+   837     -0.218956  81 C  pz              851     -0.218956  82 C  pz        
+   203     -0.207099  22 C  pz              217     -0.207099  23 C  pz        
+   643      0.207099  62 C  pz              657      0.207099  63 C  pz        
+   231     -0.192257  24 C  pz              245     -0.192257  25 C  pz        
+
+ Vector  325  Occ=0.000000D+00  E= 6.178471D-01  Symmetry=b3g
+              MO Center=  3.4D-13,  2.3D-13,  1.5D-14, r^2= 7.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    69      0.282949   9 C  pz               83     -0.282949  10 C  pz        
+   277     -0.282666  29 C  pz              291      0.282666  30 C  pz        
+   569     -0.282666  55 C  pz              583      0.282666  56 C  pz        
+   777      0.282949  75 C  pz              791     -0.282949  76 C  pz        
+   281      0.277228  29 C  pz              295     -0.277228  30 C  pz        
+
+ Vector  326  Occ=0.000000D+00  E= 6.181442D-01  Symmetry=au
+              MO Center=  5.5D-13,  1.4D-13,  1.7D-15, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    69      0.284706   9 C  pz               83     -0.284706  10 C  pz        
+   277     -0.284948  29 C  pz              291      0.284948  30 C  pz        
+   569      0.284948  55 C  pz              583     -0.284948  56 C  pz        
+   777     -0.284706  75 C  pz              791      0.284706  76 C  pz        
+   281      0.279242  29 C  pz              295     -0.279242  30 C  pz        
+
+ Vector  327  Occ=0.000000D+00  E= 6.199562D-01  Symmetry=b1g
+              MO Center= -3.6D-12, -4.9D-14, -5.0D-13, r^2= 5.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   339      1.266267  35 C  px              353     -1.266267  36 C  px        
+   511      1.266267  49 C  px              525     -1.266267  50 C  px        
+   116      1.137812  14 C  s               130     -1.137812  15 C  s         
+   732     -1.137812  70 C  s               746      1.137812  71 C  s         
+    10      1.129367   3 C  s                24     -1.129367   4 C  s         
+
+ Vector  328  Occ=0.000000D+00  E= 6.233771D-01  Symmetry=b1u
+              MO Center= -5.2D-10, -1.0D-11, -1.3D-11, r^2= 7.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   203     -0.230879  22 C  pz              217     -0.230879  23 C  pz        
+   643     -0.230879  62 C  pz              657     -0.230879  63 C  pz        
+     9      0.229076   3 C  pz               23      0.229076   4 C  pz        
+   837      0.229076  81 C  pz              851      0.229076  82 C  pz        
+   207      0.194078  22 C  pz              221      0.194078  23 C  pz        
+
+ Vector  329  Occ=0.000000D+00  E= 6.292765D-01  Symmetry=ag
+              MO Center= -2.3D-12, -3.6D-12,  5.4D-12, r^2= 8.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      1.045736   9 C  s                84      1.045736  10 C  s         
+   778      1.045736  75 C  s               792      1.045736  76 C  s         
+   117      0.888618  14 C  px              131      0.888618  15 C  px        
+   733     -0.888618  70 C  px              747     -0.888618  71 C  px        
+   176     -0.813019  20 N  s               190     -0.813019  21 N  s         
+
+ Vector  330  Occ=0.000000D+00  E= 6.295841D-01  Symmetry=b3u
+              MO Center=  2.4D-11,  2.2D-14,  4.4D-15, r^2= 6.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      0.942881   9 C  s                84      0.942881  10 C  s         
+   778     -0.942881  75 C  s               792     -0.942881  76 C  s         
+   117      0.818771  14 C  px              131      0.818771  15 C  px        
+   733      0.818771  70 C  px              747      0.818771  71 C  px        
+   176     -0.747054  20 N  s               190     -0.747054  21 N  s         
+
+ Vector  331  Occ=0.000000D+00  E= 6.330714D-01  Symmetry=b2u
+              MO Center= -3.6D-12,  4.1D-11, -2.0D-13, r^2= 5.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      2.459602  42 C  s               438     -2.459602  43 C  s         
+   426      1.960999  42 C  py              440      1.960999  43 C  py        
+   395     -1.933067  39 C  px              409      1.933067  40 C  px        
+   455      1.933067  45 C  px              469     -1.933067  46 C  px        
+   394     -1.816987  39 C  s               408      1.816987  40 C  s         
+
+ Vector  332  Occ=0.000000D+00  E= 6.389807D-01  Symmetry=b2g
+              MO Center=  5.4D-10,  1.5D-13,  9.0D-15, r^2= 6.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   309      0.249121  31 C  pz              323      0.249121  32 C  pz        
+   545     -0.249121  53 C  pz              559     -0.249121  54 C  pz        
+   143      0.234900  16 C  pz              157      0.234900  17 C  pz        
+   703     -0.234900  68 C  pz              717     -0.234900  69 C  pz        
+   147     -0.224164  16 C  pz              161     -0.224164  17 C  pz        
+
+ Vector  333  Occ=0.000000D+00  E= 6.390294D-01  Symmetry=b3u
+              MO Center=  5.5D-13, -1.9D-13,  3.8D-14, r^2= 3.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   421      0.445805  42 C  px              435      0.445805  43 C  px        
+    70      0.394129   9 C  s                84      0.394129  10 C  s         
+   778     -0.394129  75 C  s               792     -0.394129  76 C  s         
+   425     -0.358525  42 C  px              439     -0.358525  43 C  px        
+   338     -0.333973  35 C  s               352     -0.333973  36 C  s         
+
+ Vector  334  Occ=0.000000D+00  E= 6.391305D-01  Symmetry=b1g
+              MO Center=  3.2D-12, -4.7D-13,  1.1D-13, r^2= 6.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396      1.533860  39 C  py              410      1.533860  40 C  py        
+   456     -1.533860  45 C  py              470     -1.533860  46 C  py        
+   425     -1.280138  42 C  px              439      1.280138  43 C  px        
+   144      1.143741  16 C  s               158     -1.143741  17 C  s         
+   704     -1.143741  68 C  s               718      1.143741  69 C  s         
+
+ Vector  335  Occ=0.000000D+00  E= 6.506777D-01  Symmetry=ag
+              MO Center=  4.3D-09, -3.5D-09, -8.0D-12, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204      0.469630  22 C  s               218      0.469630  23 C  s         
+   644      0.469630  62 C  s               658      0.469630  63 C  s         
+   205     -0.404515  22 C  px              219     -0.404515  23 C  px        
+   645      0.404515  62 C  px              659      0.404515  63 C  px        
+   144     -0.347443  16 C  s               158     -0.347443  17 C  s         
+
+ Vector  336  Occ=0.000000D+00  E= 6.511447D-01  Symmetry=b3g
+              MO Center= -5.7D-09,  3.2D-10,  2.7D-11, r^2= 5.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   427      0.379415  42 C  pz              441     -0.379415  43 C  pz        
+   423     -0.331184  42 C  pz              437      0.331184  43 C  pz        
+   203      0.226573  22 C  pz              217     -0.226573  23 C  pz        
+   643      0.226573  62 C  pz              657     -0.226573  63 C  pz        
+   207     -0.209856  22 C  pz              221      0.209856  23 C  pz        
+
+ Vector  337  Occ=0.000000D+00  E= 6.524664D-01  Symmetry=b1g
+              MO Center=  7.2D-13, -6.0D-13, -1.8D-13, r^2= 6.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   425      0.564018  42 C  px              439     -0.564018  43 C  px        
+   396     -0.532116  39 C  py              410     -0.532116  40 C  py        
+   456      0.532116  45 C  py              470      0.532116  46 C  py        
+    44      0.491041   7 C  py               58      0.491041   8 C  py        
+   808     -0.491041  77 C  py              822     -0.491041  78 C  py        
+
+ Vector  338  Occ=0.000000D+00  E= 6.536997D-01  Symmetry=b1u
+              MO Center= -4.5D-14, -1.2D-10,  1.7D-11, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   427      0.314498  42 C  pz              441      0.314498  43 C  pz        
+   423     -0.263434  42 C  pz              437     -0.263434  43 C  pz        
+   147     -0.229673  16 C  pz              161     -0.229673  17 C  pz        
+   707     -0.229673  68 C  pz              721     -0.229673  69 C  pz        
+   341     -0.224631  35 C  pz              355     -0.224631  36 C  pz        
+
+ Vector  339  Occ=0.000000D+00  E= 6.539060D-01  Symmetry=b2u
+              MO Center=  4.8D-13,  5.2D-09, -3.1D-11, r^2= 6.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      0.576417  29 C  s               292     -0.576417  30 C  s         
+   570      0.576417  55 C  s               584     -0.576417  56 C  s         
+   424     -0.520093  42 C  s               438      0.520093  43 C  s         
+   144      0.482012  16 C  s               158     -0.482012  17 C  s         
+   704      0.482012  68 C  s               718     -0.482012  69 C  s         
+
+ Vector  340  Occ=0.000000D+00  E= 6.541333D-01  Symmetry=au
+              MO Center=  5.7D-09,  8.3D-15, -4.6D-15, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   203      0.255775  22 C  pz              217     -0.255775  23 C  pz        
+   643     -0.255775  62 C  pz              657      0.255775  63 C  pz        
+   207     -0.237584  22 C  pz              221      0.237584  23 C  pz        
+   647      0.237584  62 C  pz              661     -0.237584  63 C  pz        
+    73      0.218934   9 C  pz               87     -0.218934  10 C  pz        
+
+ Vector  341  Occ=0.000000D+00  E= 6.544500D-01  Symmetry=b3u
+              MO Center=  5.1D-09, -8.6D-10,  1.1D-11, r^2= 8.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204      0.423749  22 C  s               218      0.423749  23 C  s         
+   644     -0.423749  62 C  s               658     -0.423749  63 C  s         
+   117     -0.327102  14 C  px              131     -0.327102  15 C  px        
+   733     -0.327102  70 C  px              747     -0.327102  71 C  px        
+    70     -0.324912   9 C  s                84     -0.324912  10 C  s         
+
+ Vector  342  Occ=0.000000D+00  E= 6.579771D-01  Symmetry=ag
+              MO Center= -9.4D-09, -1.7D-13, -3.3D-13, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   116      0.438453  14 C  s               130      0.438453  15 C  s         
+   732      0.438453  70 C  s               746      0.438453  71 C  s         
+    70     -0.361310   9 C  s                84     -0.361310  10 C  s         
+   778     -0.361310  75 C  s               792     -0.361310  76 C  s         
+   117     -0.270611  14 C  px              131     -0.270611  15 C  px        
+
+ Vector  343  Occ=0.000000D+00  E= 6.590997D-01  Symmetry=b2u
+              MO Center= -4.7D-14, -1.7D-09, -5.2D-13, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   394      0.670297  39 C  s               408     -0.670297  40 C  s         
+   454      0.670297  45 C  s               468     -0.670297  46 C  s         
+   424     -0.633981  42 C  s               438      0.633981  43 C  s         
+   426     -0.592103  42 C  py              440     -0.592103  43 C  py        
+   395      0.462827  39 C  px              409     -0.462827  40 C  px        
+
+ Vector  344  Occ=0.000000D+00  E= 6.617583D-01  Symmetry=b3u
+              MO Center= -5.3D-10, -8.1D-14, -3.9D-14, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   116      0.375176  14 C  s               130      0.375176  15 C  s         
+   732     -0.375176  70 C  s               746     -0.375176  71 C  s         
+   425     -0.289649  42 C  px              439     -0.289649  43 C  px        
+   206      0.280906  22 C  py              220     -0.280906  23 C  py        
+   646     -0.280906  62 C  py              660      0.280906  63 C  py        
+
+ Vector  345  Occ=0.000000D+00  E= 6.618755D-01  Symmetry=b3u
+              MO Center= -9.0D-10,  6.7D-14,  4.7D-15, r^2= 7.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      0.732463  16 C  s               158      0.732463  17 C  s         
+   704     -0.732463  68 C  s               718     -0.732463  69 C  s         
+   204     -0.518030  22 C  s               218     -0.518030  23 C  s         
+   644      0.518030  62 C  s               658      0.518030  63 C  s         
+   145      0.395019  16 C  px              159      0.395019  17 C  px        
+
+ Vector  346  Occ=0.000000D+00  E= 6.619849D-01  Symmetry=ag
+              MO Center=  3.1D-10, -1.8D-13,  9.9D-12, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      0.629323  16 C  s               158      0.629323  17 C  s         
+   704      0.629323  68 C  s               718      0.629323  69 C  s         
+   204     -0.453068  22 C  s               218     -0.453068  23 C  s         
+   644     -0.453068  62 C  s               658     -0.453068  63 C  s         
+   206     -0.425130  22 C  py              220      0.425130  23 C  py        
+
+ Vector  347  Occ=0.000000D+00  E= 6.621405D-01  Symmetry=b3g
+              MO Center=  1.5D-12, -5.6D-12, -2.7D-14, r^2= 2.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   427      0.622415  42 C  pz              441     -0.622415  43 C  pz        
+   423     -0.543188  42 C  pz              437      0.543188  43 C  pz        
+   147      0.170150  16 C  pz              161     -0.170150  17 C  pz        
+   707      0.170150  68 C  pz              721     -0.170150  69 C  pz        
+   143     -0.167045  16 C  pz              157      0.167045  17 C  pz        
+
+ Vector  348  Occ=0.000000D+00  E= 6.622391D-01  Symmetry=b2g
+              MO Center= -3.4D-11, -9.7D-14, -9.4D-12, r^2= 8.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   207      0.341546  22 C  pz              221      0.341546  23 C  pz        
+   647     -0.341546  62 C  pz              661     -0.341546  63 C  pz        
+     9     -0.277166   3 C  pz               23     -0.277166   4 C  pz        
+   203     -0.276594  22 C  pz              217     -0.276594  23 C  pz        
+   309     -0.276177  31 C  pz              323     -0.276177  32 C  pz        
+
+ Vector  349  Occ=0.000000D+00  E= 6.668357D-01  Symmetry=b1g
+              MO Center= -2.7D-13,  1.1D-09,  2.0D-12, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396      1.027953  39 C  py              410      1.027953  40 C  py        
+   456     -1.027953  45 C  py              470     -1.027953  46 C  py        
+   425     -0.873773  42 C  px              439      0.873773  43 C  px        
+   204     -0.581739  22 C  s               218      0.581739  23 C  s         
+   644      0.581739  62 C  s               658     -0.581739  63 C  s         
+
+ Vector  350  Occ=0.000000D+00  E= 6.669747D-01  Symmetry=b1u
+              MO Center= -5.9D-14, -2.3D-10, -9.6D-12, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   427     -0.321137  42 C  pz              441     -0.321137  43 C  pz        
+   207      0.303024  22 C  pz              221      0.303024  23 C  pz        
+   647      0.303024  62 C  pz              661      0.303024  63 C  pz        
+    13      0.254920   3 C  pz               27      0.254920   4 C  pz        
+   841      0.254920  81 C  pz              855      0.254920  82 C  pz        
+
+ Vector  351  Occ=0.000000D+00  E= 6.742814D-01  Symmetry=b3u
+              MO Center= -1.1D-07, -1.2D-09,  6.0D-12, r^2= 5.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   394      0.611187  39 C  s               408      0.611187  40 C  s         
+   454     -0.611187  45 C  s               468     -0.611187  46 C  s         
+   306     -0.487433  31 C  s               320     -0.487433  32 C  s         
+   542      0.487433  53 C  s               556      0.487433  54 C  s         
+   278     -0.448599  29 C  s               292     -0.448599  30 C  s         
+
+ Vector  352  Occ=0.000000D+00  E= 6.756501D-01  Symmetry=ag
+              MO Center=  1.1D-07,  1.6D-13, -7.6D-13, r^2= 7.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306      0.445701  31 C  s               320      0.445701  32 C  s         
+   542      0.445701  53 C  s               556      0.445701  54 C  s         
+   144     -0.381817  16 C  s               158     -0.381817  17 C  s         
+   704     -0.381817  68 C  s               718     -0.381817  69 C  s         
+   204      0.371453  22 C  s               218      0.371453  23 C  s         
+
+ Vector  353  Occ=0.000000D+00  E= 6.782416D-01  Symmetry=b2u
+              MO Center= -6.4D-14,  1.9D-10, -2.1D-12, r^2= 7.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      1.003218   3 C  s                24     -1.003218   4 C  s         
+   838      1.003218  81 C  s               852     -1.003218  82 C  s         
+    70     -0.839869   9 C  s                84      0.839869  10 C  s         
+   778     -0.839869  75 C  s               792      0.839869  76 C  s         
+   204     -0.745662  22 C  s               218      0.745662  23 C  s         
+
+ Vector  354  Occ=0.000000D+00  E= 6.829596D-01  Symmetry=b2g
+              MO Center=  1.1D-11, -2.4D-14, -4.6D-12, r^2= 8.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   147      0.430073  16 C  pz              161      0.430073  17 C  pz        
+   707     -0.430073  68 C  pz              721     -0.430073  69 C  pz        
+    45     -0.338722   7 C  pz               59     -0.338722   8 C  pz        
+   809      0.338722  77 C  pz              823      0.338722  78 C  pz        
+   143     -0.296816  16 C  pz              157     -0.296816  17 C  pz        
+
+ Vector  355  Occ=0.000000D+00  E= 6.874083D-01  Symmetry=b1g
+              MO Center= -8.3D-14, -5.8D-10, -1.0D-12, r^2= 7.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      0.866333   9 C  s                84     -0.866333  10 C  s         
+   278     -0.865731  29 C  s               292      0.865731  30 C  s         
+   570      0.865731  55 C  s               584     -0.865731  56 C  s         
+   778     -0.866333  75 C  s               792      0.866333  76 C  s         
+   339     -0.734982  35 C  px              353      0.734982  36 C  px        
+
+ Vector  356  Occ=0.000000D+00  E= 6.876728D-01  Symmetry=b2u
+              MO Center= -1.2D-12, -4.3D-11, -7.7D-13, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278     -0.987746  29 C  s               292      0.987746  30 C  s         
+   570     -0.987746  55 C  s               584      0.987746  56 C  s         
+    70      0.970528   9 C  s                84     -0.970528  10 C  s         
+   778      0.970528  75 C  s               792     -0.970528  76 C  s         
+   339     -0.722189  35 C  px              353      0.722189  36 C  px        
+
+ Vector  357  Occ=0.000000D+00  E= 6.895819D-01  Symmetry=b1u
+              MO Center=  1.4D-13,  1.4D-12,  1.8D-13, r^2= 6.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   427      0.439221  42 C  pz              441      0.439221  43 C  pz        
+   147      0.397902  16 C  pz              161      0.397902  17 C  pz        
+   707      0.397902  68 C  pz              721      0.397902  69 C  pz        
+   309      0.368362  31 C  pz              323      0.368362  32 C  pz        
+   545      0.368362  53 C  pz              559      0.368362  54 C  pz        
+
+ Vector  358  Occ=0.000000D+00  E= 6.905091D-01  Symmetry=au
+              MO Center=  1.5D-11,  6.3D-15,  7.5D-14, r^2= 6.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   235      0.415444  24 C  pz              249     -0.415444  25 C  pz        
+   619     -0.415444  60 C  pz              633      0.415444  61 C  pz        
+   341     -0.378454  35 C  pz              355      0.378454  36 C  pz        
+   513      0.378454  49 C  pz              527     -0.378454  50 C  pz        
+   119      0.359995  14 C  pz              133     -0.359995  15 C  pz        
+
+ Vector  359  Occ=0.000000D+00  E= 6.910998D-01  Symmetry=b1g
+              MO Center=  1.0D-12,  1.1D-09, -2.3D-13, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396      1.478650  39 C  py              410      1.478650  40 C  py        
+   456     -1.478650  45 C  py              470     -1.478650  46 C  py        
+   425     -1.331046  42 C  px              439      1.331046  43 C  px        
+    10     -1.124065   3 C  s                24      1.124065   4 C  s         
+   838      1.124065  81 C  s               852     -1.124065  82 C  s         
+
+ Vector  360  Occ=0.000000D+00  E= 6.923445D-01  Symmetry=b3g
+              MO Center= -3.4D-10, -5.1D-11, -2.5D-11, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   235      0.405174  24 C  pz              249     -0.405174  25 C  pz        
+   619      0.405174  60 C  pz              633     -0.405174  61 C  pz        
+   119      0.396019  14 C  pz              133     -0.396019  15 C  pz        
+   735      0.396019  70 C  pz              749     -0.396019  71 C  pz        
+   341     -0.352709  35 C  pz              355      0.352709  36 C  pz        
+
+ Vector  361  Occ=0.000000D+00  E= 6.973118D-01  Symmetry=b3u
+              MO Center= -2.8D-10, -8.9D-13,  3.3D-14, r^2= 5.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      0.729092  28 N  s               598     -0.729092  57 N  s         
+   308     -0.562233  31 C  py              322      0.562233  32 C  py        
+   544      0.562233  53 C  py              558     -0.562233  54 C  py        
+   306     -0.522523  31 C  s               320     -0.522523  32 C  s         
+   542      0.522523  53 C  s               556      0.522523  54 C  s         
+
+ Vector  362  Occ=0.000000D+00  E= 6.986193D-01  Symmetry=ag
+              MO Center= -7.8D-10,  5.8D-13,  1.6D-12, r^2= 5.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204      0.612694  22 C  s               218      0.612694  23 C  s         
+   644      0.612694  62 C  s               658      0.612694  63 C  s         
+   144     -0.548478  16 C  s               158     -0.548478  17 C  s         
+   264     -0.547239  28 N  s               598     -0.547239  57 N  s         
+   704     -0.548478  68 C  s               718     -0.548478  69 C  s         
+
+ Vector  363  Occ=0.000000D+00  E= 7.028281D-01  Symmetry=b3u
+              MO Center= -8.7D-11,  4.5D-13,  2.0D-13, r^2= 5.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204      0.924176  22 C  s               218      0.924176  23 C  s         
+   644     -0.924176  62 C  s               658     -0.924176  63 C  s         
+   144     -0.824416  16 C  s               158     -0.824416  17 C  s         
+   704      0.824416  68 C  s               718      0.824416  69 C  s         
+   146     -0.554306  16 C  py              160      0.554306  17 C  py        
+
+ Vector  364  Occ=0.000000D+00  E= 7.049571D-01  Symmetry=au
+              MO Center=  2.3D-10, -2.1D-14,  2.2D-15, r^2= 8.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.388475   3 C  pz               27     -0.388475   4 C  pz        
+   841     -0.388475  81 C  pz              855      0.388475  82 C  pz        
+   207      0.355032  22 C  pz              221     -0.355032  23 C  pz        
+   647     -0.355032  62 C  pz              661      0.355032  63 C  pz        
+   147     -0.299826  16 C  pz              161      0.299826  17 C  pz        
+
+ Vector  365  Occ=0.000000D+00  E= 7.073843D-01  Symmetry=b3g
+              MO Center= -2.6D-13,  9.4D-13, -4.7D-15, r^2= 8.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   147      0.366831  16 C  pz              161     -0.366831  17 C  pz        
+   707      0.366831  68 C  pz              721     -0.366831  69 C  pz        
+   207     -0.355606  22 C  pz              221      0.355606  23 C  pz        
+   647     -0.355606  62 C  pz              661      0.355606  63 C  pz        
+    13     -0.324072   3 C  pz               27      0.324072   4 C  pz        
+
+ Vector  366  Occ=0.000000D+00  E= 7.076978D-01  Symmetry=b2u
+              MO Center= -3.7D-14, -1.6D-10,  3.4D-13, r^2= 7.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204     -1.079420  22 C  s               218      1.079420  23 C  s         
+   644     -1.079420  62 C  s               658      1.079420  63 C  s         
+   144      1.005699  16 C  s               158     -1.005699  17 C  s         
+   704      1.005699  68 C  s               718     -1.005699  69 C  s         
+   205      0.521324  22 C  px              219     -0.521324  23 C  px        
+
+ Vector  367  Occ=0.000000D+00  E= 7.098111D-01  Symmetry=ag
+              MO Center= -4.8D-10,  1.6D-13, -2.6D-13, r^2= 6.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204     -0.632074  22 C  s               218     -0.632074  23 C  s         
+   644     -0.632074  62 C  s               658     -0.632074  63 C  s         
+   144      0.625803  16 C  s               158      0.625803  17 C  s         
+   704      0.625803  68 C  s               718      0.625803  69 C  s         
+   116     -0.488226  14 C  s               130     -0.488226  15 C  s         
+
+ Vector  368  Occ=0.000000D+00  E= 7.105972D-01  Symmetry=b1g
+              MO Center= -6.0D-13,  4.9D-10,  5.5D-13, r^2= 5.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204     -1.183118  22 C  s               218      1.183118  23 C  s         
+   644      1.183118  62 C  s               658     -1.183118  63 C  s         
+   144      1.138650  16 C  s               158     -1.138650  17 C  s         
+   704     -1.138650  68 C  s               718      1.138650  69 C  s         
+   396     -0.822498  39 C  py              410     -0.822498  40 C  py        
+
+ Vector  369  Occ=0.000000D+00  E= 7.156422D-01  Symmetry=b2u
+              MO Center=  8.2D-13, -5.1D-11,  3.5D-11, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      1.488119   3 C  s                24     -1.488119   4 C  s         
+   838      1.488119  81 C  s               852     -1.488119  82 C  s         
+    11      0.840416   3 C  px               25     -0.840416   4 C  px        
+   839     -0.840416  81 C  px              853      0.840416  82 C  px        
+    12      0.616809   3 C  py               26      0.616809   4 C  py        
+
+ Vector  370  Occ=0.000000D+00  E= 7.161066D-01  Symmetry=b1g
+              MO Center= -9.0D-13, -1.8D-10, -5.9D-12, r^2= 8.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      1.190499   3 C  s                24     -1.190499   4 C  s         
+   838     -1.190499  81 C  s               852      1.190499  82 C  s         
+    11      0.694523   3 C  px               25     -0.694523   4 C  px        
+   839      0.694523  81 C  px              853     -0.694523  82 C  px        
+   396      0.596538  39 C  py              410      0.596538  40 C  py        
+
+ Vector  371  Occ=0.000000D+00  E= 7.174339D-01  Symmetry=b3u
+              MO Center= -1.9D-10, -1.6D-12,  8.1D-14, r^2= 6.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      0.555225  11 N  s               764     -0.555225  74 N  s         
+   264     -0.508167  28 N  s               598      0.508167  57 N  s         
+    44     -0.457270   7 C  py               58      0.457270   8 C  py        
+   808      0.457270  77 C  py              822     -0.457270  78 C  py        
+   278     -0.358191  29 C  s               292     -0.358191  30 C  s         
+
+ Vector  372  Occ=0.000000D+00  E= 7.199167D-01  Symmetry=ag
+              MO Center=  5.6D-10,  9.4D-13, -1.8D-12, r^2= 4.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      0.453860  11 N  s               764      0.453860  74 N  s         
+   424     -0.437149  42 C  s               438     -0.437149  43 C  s         
+    44     -0.411062   7 C  py               58      0.411062   8 C  py        
+   808     -0.411062  77 C  py              822      0.411062  78 C  py        
+   278     -0.314258  29 C  s               292     -0.314258  30 C  s         
+
+ Vector  373  Occ=0.000000D+00  E= 7.230065D-01  Symmetry=b2g
+              MO Center=  6.4D-14, -1.7D-13, -2.5D-12, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   207      0.427612  22 C  pz              221      0.427612  23 C  pz        
+   647     -0.427612  62 C  pz              661     -0.427612  63 C  pz        
+    45      0.420811   7 C  pz               59      0.420811   8 C  pz        
+   809     -0.420811  77 C  pz              823     -0.420811  78 C  pz        
+   235     -0.389242  24 C  pz              249     -0.389242  25 C  pz        
+
+ Vector  374  Occ=0.000000D+00  E= 7.265002D-01  Symmetry=b1u
+              MO Center=  2.4D-13,  3.6D-11,  1.1D-13, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   427     -0.489545  42 C  pz              441     -0.489545  43 C  pz        
+   235      0.450265  24 C  pz              249      0.450265  25 C  pz        
+   619      0.450265  60 C  pz              633      0.450265  61 C  pz        
+   207     -0.360464  22 C  pz              221     -0.360464  23 C  pz        
+   647     -0.360464  62 C  pz              661     -0.360464  63 C  pz        
+
+ Vector  375  Occ=0.000000D+00  E= 7.276489D-01  Symmetry=ag
+              MO Center=  1.4D-07, -1.8D-09,  1.3D-10, r^2= 6.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98     -0.578208  11 N  s               764     -0.578208  74 N  s         
+    44      0.526406   7 C  py               58     -0.526406   8 C  py        
+   808      0.526406  77 C  py              822     -0.526406  78 C  py        
+   233     -0.410518  24 C  px              247     -0.410518  25 C  px        
+   617      0.410518  60 C  px              631      0.410518  61 C  px        
+
+ Vector  376  Occ=0.000000D+00  E= 7.289745D-01  Symmetry=b1g
+              MO Center= -1.3D-13,  1.2D-10, -2.7D-13, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      1.010121   3 C  s                24     -1.010121   4 C  s         
+   838     -1.010121  81 C  s               852      1.010121  82 C  s         
+    12      0.547745   3 C  py               26      0.547745   4 C  py        
+   840     -0.547745  81 C  py              854     -0.547745  82 C  py        
+   425     -0.512179  42 C  px              439      0.512179  43 C  px        
+
+ Vector  377  Occ=0.000000D+00  E= 7.295479D-01  Symmetry=b3u
+              MO Center= -1.4D-07,  1.4D-14, -1.7D-13, r^2= 7.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      0.576867  11 N  s               764     -0.576867  74 N  s         
+   233      0.570849  24 C  px              247      0.570849  25 C  px        
+   617      0.570849  60 C  px              631      0.570849  61 C  px        
+    44     -0.521389   7 C  py               58      0.521389   8 C  py        
+   808      0.521389  77 C  py              822     -0.521389  78 C  py        
+
+ Vector  378  Occ=0.000000D+00  E= 7.333695D-01  Symmetry=au
+              MO Center=  3.1D-11,  5.3D-14,  1.2D-15, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   147      0.460831  16 C  pz              161     -0.460831  17 C  pz        
+   707     -0.460831  68 C  pz              721      0.460831  69 C  pz        
+   207     -0.445044  22 C  pz              221      0.445044  23 C  pz        
+   647      0.445044  62 C  pz              661     -0.445044  63 C  pz        
+    13      0.392313   3 C  pz               27     -0.392313   4 C  pz        
+
+ Vector  379  Occ=0.000000D+00  E= 7.352669D-01  Symmetry=b2u
+              MO Center=  4.2D-08, -5.1D-10, -2.0D-11, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.899416   3 C  s                24     -0.899416   4 C  s         
+   838      0.899416  81 C  s               852     -0.899416  82 C  s         
+    12      0.569064   3 C  py               26      0.569064   4 C  py        
+   840      0.569064  81 C  py              854      0.569064  82 C  py        
+   339      0.443469  35 C  px              353     -0.443469  36 C  px        
+
+ Vector  380  Occ=0.000000D+00  E= 7.358480D-01  Symmetry=b2g
+              MO Center= -3.1D-13,  3.7D-14,  2.3D-14, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   281      0.545118  29 C  pz              295      0.545118  30 C  pz        
+   573     -0.545118  55 C  pz              587     -0.545118  56 C  pz        
+    73      0.511965   9 C  pz               87      0.511965  10 C  pz        
+   781     -0.511965  75 C  pz              795     -0.511965  76 C  pz        
+   235     -0.333567  24 C  pz              249     -0.333567  25 C  pz        
+
+ Vector  381  Occ=0.000000D+00  E= 7.363728D-01  Symmetry=b1u
+              MO Center= -1.7D-13,  5.1D-11, -1.2D-10, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   281      0.524854  29 C  pz              295      0.524854  30 C  pz        
+   573      0.524854  55 C  pz              587      0.524854  56 C  pz        
+    73      0.515791   9 C  pz               87      0.515791  10 C  pz        
+   781      0.515791  75 C  pz              795      0.515791  76 C  pz        
+    45     -0.366646   7 C  pz               59     -0.366646   8 C  pz        
+
+ Vector  382  Occ=0.000000D+00  E= 7.366232D-01  Symmetry=b3g
+              MO Center= -1.8D-13, -7.7D-14,  1.7D-11, r^2= 8.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.468121   3 C  pz               27     -0.468121   4 C  pz        
+   841      0.468121  81 C  pz              855     -0.468121  82 C  pz        
+   207     -0.449170  22 C  pz              221      0.449170  23 C  pz        
+   647     -0.449170  62 C  pz              661      0.449170  63 C  pz        
+   341     -0.446403  35 C  pz              355      0.446403  36 C  pz        
+
+ Vector  383  Occ=0.000000D+00  E= 7.379259D-01  Symmetry=ag
+              MO Center=  7.5D-11,  2.1D-09, -5.0D-13, r^2= 2.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      0.833023  28 N  s               598      0.833023  57 N  s         
+   306     -0.726249  31 C  s               320     -0.726249  32 C  s         
+   542     -0.726249  53 C  s               556     -0.726249  54 C  s         
+   308     -0.377600  31 C  py              322      0.377600  32 C  py        
+   544     -0.377600  53 C  py              558      0.377600  54 C  py        
+
+ Vector  384  Occ=0.000000D+00  E= 7.416486D-01  Symmetry=b1g
+              MO Center= -5.3D-08,  2.3D-10,  1.6D-11, r^2= 6.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   425     -0.502849  42 C  px              439      0.502849  43 C  px        
+   232      0.464174  24 C  s               246     -0.464174  25 C  s         
+   616     -0.464174  60 C  s               630      0.464174  61 C  s         
+   279      0.431494  29 C  px              293     -0.431494  30 C  px        
+   571      0.431494  55 C  px              585     -0.431494  56 C  px        
+
+ Vector  385  Occ=0.000000D+00  E= 7.628649D-01  Symmetry=au
+              MO Center=  1.4D-11, -8.7D-15, -8.0D-12, r^2= 3.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   397      0.657594  39 C  pz              411     -0.657594  40 C  pz        
+   457     -0.657594  45 C  pz              471      0.657594  46 C  pz        
+   235      0.375653  24 C  pz              249     -0.375653  25 C  pz        
+   393     -0.377344  39 C  pz              407      0.377344  40 C  pz        
+   453      0.377344  45 C  pz              467     -0.377344  46 C  pz        
+
+ Vector  386  Occ=0.000000D+00  E= 7.652936D-01  Symmetry=b2u
+              MO Center=  1.1D-08,  2.0D-10,  5.1D-13, r^2= 1.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   426     -1.248003  42 C  py              440     -1.248003  43 C  py        
+   424     -1.157315  42 C  s               438      1.157315  43 C  s         
+   395      1.141627  39 C  px              409     -1.141627  40 C  px        
+   455     -1.141627  45 C  px              469      1.141627  46 C  px        
+   394      0.847941  39 C  s               408     -0.847941  40 C  s         
+
+ Vector  387  Occ=0.000000D+00  E= 7.689398D-01  Symmetry=b1g
+              MO Center= -1.8D-10, -3.9D-11, -3.0D-14, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396      3.439012  39 C  py              410      3.439012  40 C  py        
+   456     -3.439012  45 C  py              470     -3.439012  46 C  py        
+   425     -2.816695  42 C  px              439      2.816695  43 C  px        
+   366      2.307792  37 N  s               380     -2.307792  38 N  s         
+   482     -2.307792  47 N  s               496      2.307792  48 N  s         
+
+ Vector  388  Occ=0.000000D+00  E= 7.699378D-01  Symmetry=b3u
+              MO Center=  7.2D-10, -2.9D-10, -3.8D-15, r^2= 2.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      0.681193  28 N  s               598     -0.681193  57 N  s         
+   307      0.632734  31 C  px              321      0.632734  32 C  px        
+   543      0.632734  53 C  px              557      0.632734  54 C  px        
+   306     -0.543235  31 C  s               320     -0.543235  32 C  s         
+   542      0.543235  53 C  s               556      0.543235  54 C  s         
+
+ Vector  389  Occ=0.000000D+00  E= 7.739269D-01  Symmetry=b2g
+              MO Center=  1.4D-08,  4.0D-11, -1.2D-11, r^2= 7.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   147      0.506414  16 C  pz              161      0.506414  17 C  pz        
+   707     -0.506414  68 C  pz              721     -0.506414  69 C  pz        
+   119     -0.371362  14 C  pz              133     -0.371362  15 C  pz        
+   735      0.371362  70 C  pz              749      0.371362  71 C  pz        
+    45      0.362026   7 C  pz               59      0.362026   8 C  pz        
+
+ Vector  390  Occ=0.000000D+00  E= 7.741106D-01  Symmetry=b2u
+              MO Center=  6.2D-11, -8.0D-12,  4.6D-12, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   366      1.515374  37 N  s               380     -1.515374  38 N  s         
+   482      1.515374  47 N  s               496     -1.515374  48 N  s         
+   339     -1.324892  35 C  px              353      1.324892  36 C  px        
+   511      1.324892  49 C  px              525     -1.324892  50 C  px        
+   395      1.310817  39 C  px              409     -1.310817  40 C  px        
+
+ Vector  391  Occ=0.000000D+00  E= 7.741110D-01  Symmetry=b1u
+              MO Center= -1.4D-08,  2.9D-12, -2.0D-13, r^2= 5.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   427      0.498058  42 C  pz              441      0.498058  43 C  pz        
+   119      0.466560  14 C  pz              133      0.466560  15 C  pz        
+   735      0.466560  70 C  pz              749      0.466560  71 C  pz        
+   147     -0.398884  16 C  pz              161     -0.398884  17 C  pz        
+   707     -0.398884  68 C  pz              721     -0.398884  69 C  pz        
+
+ Vector  392  Occ=0.000000D+00  E= 7.759799D-01  Symmetry=ag
+              MO Center=  6.7D-11, -1.5D-11, -4.7D-13, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98     -0.939004  11 N  s               764     -0.939004  74 N  s         
+    42      0.897168   7 C  s                56      0.897168   8 C  s         
+   806      0.897168  77 C  s               820      0.897168  78 C  s         
+    72     -0.645427   9 C  py               86      0.645427  10 C  py        
+   780     -0.645427  75 C  py              794      0.645427  76 C  py        
+
+ Vector  393  Occ=0.000000D+00  E= 7.760493D-01  Symmetry=b3u
+              MO Center= -7.7D-11,  1.2D-11,  8.6D-12, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98     -0.965816  11 N  s               764      0.965816  74 N  s         
+    42      0.913121   7 C  s                56      0.913121   8 C  s         
+   806     -0.913121  77 C  s               820     -0.913121  78 C  s         
+    72     -0.659075   9 C  py               86      0.659075  10 C  py        
+   780      0.659075  75 C  py              794     -0.659075  76 C  py        
+
+ Vector  394  Occ=0.000000D+00  E= 7.767530D-01  Symmetry=ag
+              MO Center=  3.6D-11,  1.3D-10, -6.0D-14, r^2= 2.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   307      0.592557  31 C  px              321      0.592557  32 C  px        
+   543     -0.592557  53 C  px              557     -0.592557  54 C  px        
+   264      0.509916  28 N  s               598      0.509916  57 N  s         
+   338     -0.500903  35 C  s               352     -0.500903  36 C  s         
+   510     -0.500903  49 C  s               524     -0.500903  50 C  s         
+
+ Vector  395  Occ=0.000000D+00  E= 7.879599D-01  Symmetry=b1u
+              MO Center=  4.3D-10, -6.5D-13, -3.6D-12, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    73      0.432492   9 C  pz               87      0.432492  10 C  pz        
+   781      0.432492  75 C  pz              795      0.432492  76 C  pz        
+   207      0.428321  22 C  pz              221      0.428321  23 C  pz        
+   647      0.428321  62 C  pz              661      0.428321  63 C  pz        
+   147     -0.374777  16 C  pz              161     -0.374777  17 C  pz        
+
+ Vector  396  Occ=0.000000D+00  E= 7.963982D-01  Symmetry=b2g
+              MO Center= -4.6D-14,  5.9D-13, -3.2D-14, r^2= 6.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    73      0.448171   9 C  pz               87      0.448171  10 C  pz        
+   781     -0.448171  75 C  pz              795     -0.448171  76 C  pz        
+   119     -0.389565  14 C  pz              133     -0.389565  15 C  pz        
+   735      0.389565  70 C  pz              749      0.389565  71 C  pz        
+   281     -0.333553  29 C  pz              295     -0.333553  30 C  pz        
+
+ Vector  397  Occ=0.000000D+00  E= 7.974767D-01  Symmetry=b3g
+              MO Center=  1.7D-14,  3.5D-13, -4.7D-12, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.431745   3 C  pz               27     -0.431745   4 C  pz        
+   841      0.431745  81 C  pz              855     -0.431745  82 C  pz        
+   281     -0.401950  29 C  pz              295      0.401950  30 C  pz        
+   573     -0.401950  55 C  pz              587      0.401950  56 C  pz        
+   341      0.394938  35 C  pz              355     -0.394938  36 C  pz        
+
+ Vector  398  Occ=0.000000D+00  E= 8.100854D-01  Symmetry=au
+              MO Center=  1.8D-12, -1.6D-11, -2.8D-12, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    73      0.418061   9 C  pz               87     -0.418061  10 C  pz        
+   781     -0.418061  75 C  pz              795      0.418061  76 C  pz        
+   397      0.366003  39 C  pz              411     -0.366003  40 C  pz        
+   457     -0.366003  45 C  pz              471      0.366003  46 C  pz        
+   281      0.342940  29 C  pz              295     -0.342940  30 C  pz        
+
+ Vector  399  Occ=0.000000D+00  E= 8.262423D-01  Symmetry=b3g
+              MO Center= -2.2D-13,  5.5D-14,  1.5D-13, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   309      0.551114  31 C  pz              323     -0.551114  32 C  pz        
+   545      0.551114  53 C  pz              559     -0.551114  54 C  pz        
+    45      0.544916   7 C  pz               59     -0.544916   8 C  pz        
+   809      0.544916  77 C  pz              823     -0.544916  78 C  pz        
+   341     -0.342196  35 C  pz              355      0.342196  36 C  pz        
+
+ Vector  400  Occ=0.000000D+00  E= 8.285301D-01  Symmetry=b2g
+              MO Center=  1.2D-13,  1.4D-13,  2.1D-14, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   235      0.755801  24 C  pz              249      0.755801  25 C  pz        
+   619     -0.755801  60 C  pz              633     -0.755801  61 C  pz        
+   101     -0.411535  11 N  pz              767      0.411535  74 N  pz        
+   179     -0.364561  20 N  pz              193     -0.364561  21 N  pz        
+   675      0.364561  64 N  pz              689      0.364561  65 N  pz        
+
+ Vector  401  Occ=0.000000D+00  E= 8.308387D-01  Symmetry=b1u
+              MO Center= -1.7D-11, -1.7D-13, -1.0D-12, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   235      0.765054  24 C  pz              249      0.765054  25 C  pz        
+   619      0.765054  60 C  pz              633      0.765054  61 C  pz        
+   101     -0.459511  11 N  pz              767     -0.459511  74 N  pz        
+   179     -0.442293  20 N  pz              193     -0.442293  21 N  pz        
+   675     -0.442293  64 N  pz              689     -0.442293  65 N  pz        
+
+ Vector  402  Occ=0.000000D+00  E= 8.313141D-01  Symmetry=au
+              MO Center= -3.5D-13, -9.5D-12,  5.7D-13, r^2= 8.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45     -0.526743   7 C  pz               59      0.526743   8 C  pz        
+   809      0.526743  77 C  pz              823     -0.526743  78 C  pz        
+   119      0.510159  14 C  pz              133     -0.510159  15 C  pz        
+   735     -0.510159  70 C  pz              749      0.510159  71 C  pz        
+    13      0.480991   3 C  pz               27     -0.480991   4 C  pz        
+
+ Vector  403  Occ=0.000000D+00  E= 8.405959D-01  Symmetry=b1u
+              MO Center=  1.2D-10, -3.4D-12, -3.1D-12, r^2= 5.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   119      0.683069  14 C  pz              133      0.683069  15 C  pz        
+   735      0.683069  70 C  pz              749      0.683069  71 C  pz        
+   179     -0.393286  20 N  pz              193     -0.393286  21 N  pz        
+   675     -0.393286  64 N  pz              689     -0.393286  65 N  pz        
+   267     -0.352192  28 N  pz              601     -0.352192  57 N  pz        
+
+ Vector  404  Occ=0.000000D+00  E= 8.511760D-01  Symmetry=b2g
+              MO Center=  4.0D-15,  3.4D-13, -2.1D-13, r^2= 5.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   119      0.639511  14 C  pz              133      0.639511  15 C  pz        
+   735     -0.639511  70 C  pz              749     -0.639511  71 C  pz        
+   309      0.526308  31 C  pz              323      0.526308  32 C  pz        
+   545     -0.526308  53 C  pz              559     -0.526308  54 C  pz        
+   179     -0.486997  20 N  pz              193     -0.486997  21 N  pz        
+
+ Vector  405  Occ=0.000000D+00  E= 8.610785D-01  Symmetry=b2u
+              MO Center=  1.7D-10,  1.1D-12,  4.4D-15, r^2= 2.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   339      2.052873  35 C  px              353     -2.052873  36 C  px        
+   511     -2.052873  49 C  px              525      2.052873  50 C  px        
+   307      1.565754  31 C  px              321     -1.565754  32 C  px        
+   543     -1.565754  53 C  px              557      1.565754  54 C  px        
+   426     -1.419112  42 C  py              440     -1.419112  43 C  py        
+
+ Vector  406  Occ=0.000000D+00  E= 8.627253D-01  Symmetry=b3g
+              MO Center=  3.6D-13, -2.9D-13,  1.9D-13, r^2= 6.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   119      0.564790  14 C  pz              133     -0.564790  15 C  pz        
+   735      0.564790  70 C  pz              749     -0.564790  71 C  pz        
+   397     -0.554926  39 C  pz              411      0.554926  40 C  pz        
+   427      0.557443  42 C  pz              441     -0.557443  43 C  pz        
+   457     -0.554926  45 C  pz              471      0.554926  46 C  pz        
+
+ Vector  407  Occ=0.000000D+00  E= 8.641965D-01  Symmetry=b1g
+              MO Center=  1.1D-11,  3.1D-11, -1.4D-13, r^2= 2.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396      2.152993  39 C  py              410      2.152993  40 C  py        
+   456     -2.152993  45 C  py              470     -2.152993  46 C  py        
+   425     -1.481130  42 C  px              439      1.481130  43 C  px        
+   280      0.928475  29 C  py              294      0.928475  30 C  py        
+   572     -0.928475  55 C  py              586     -0.928475  56 C  py        
+
+ Vector  408  Occ=0.000000D+00  E= 8.699906D-01  Symmetry=au
+              MO Center=  1.7D-12, -1.3D-11, -5.5D-14, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      0.566302   7 C  pz               59     -0.566302   8 C  pz        
+   809     -0.566302  77 C  pz              823      0.566302  78 C  pz        
+    73     -0.551420   9 C  pz               87      0.551420  10 C  pz        
+   781      0.551420  75 C  pz              795     -0.551420  76 C  pz        
+   309     -0.547111  31 C  pz              323      0.547111  32 C  pz        
+
+ Vector  409  Occ=0.000000D+00  E= 8.703172D-01  Symmetry=b3g
+              MO Center= -1.5D-13,  7.7D-13,  3.0D-13, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      0.612167   7 C  pz               59     -0.612167   8 C  pz        
+   809      0.612167  77 C  pz              823     -0.612167  78 C  pz        
+   309     -0.594573  31 C  pz              323      0.594573  32 C  pz        
+   545     -0.594573  53 C  pz              559      0.594573  54 C  pz        
+    73     -0.486504   9 C  pz               87      0.486504  10 C  pz        
+
+ Vector  410  Occ=0.000000D+00  E= 8.706481D-01  Symmetry=b3u
+              MO Center= -1.4D-12,  4.0D-12,  1.5D-13, r^2= 5.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   232     -0.976254  24 C  s               246     -0.976254  25 C  s         
+   616      0.976254  60 C  s               630      0.976254  61 C  s         
+   116      0.898277  14 C  s               130      0.898277  15 C  s         
+   732     -0.898277  70 C  s               746     -0.898277  71 C  s         
+   234     -0.826481  24 C  py              248      0.826481  25 C  py        
+
+ Vector  411  Occ=0.000000D+00  E= 8.710514D-01  Symmetry=ag
+              MO Center=  1.6D-12,  2.1D-11,  1.6D-14, r^2= 6.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   232     -0.986763  24 C  s               246     -0.986763  25 C  s         
+   616     -0.986763  60 C  s               630     -0.986763  61 C  s         
+   116      0.912490  14 C  s               130      0.912490  15 C  s         
+   732      0.912490  70 C  s               746      0.912490  71 C  s         
+   234     -0.838142  24 C  py              248      0.838142  25 C  py        
+
+ Vector  412  Occ=0.000000D+00  E= 8.761993D-01  Symmetry=b3u
+              MO Center= -3.4D-12,  4.5D-11,  2.5D-12, r^2= 9.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   117     -1.071452  14 C  px              131     -1.071452  15 C  px        
+   733     -1.071452  70 C  px              747     -1.071452  71 C  px        
+    98     -1.045952  11 N  s               764      1.045952  74 N  s         
+    44      0.991506   7 C  py               58     -0.991506   8 C  py        
+   808     -0.991506  77 C  py              822      0.991506  78 C  py        
+
+ Vector  413  Occ=0.000000D+00  E= 8.762928D-01  Symmetry=ag
+              MO Center= -1.8D-12, -2.0D-11,  1.1D-13, r^2= 9.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   117     -1.077763  14 C  px              131     -1.077763  15 C  px        
+   733      1.077763  70 C  px              747      1.077763  71 C  px        
+    98     -1.026894  11 N  s               764     -1.026894  74 N  s         
+    44      0.987684   7 C  py               58     -0.987684   8 C  py        
+   808      0.987684  77 C  py              822     -0.987684  78 C  py        
+
+ Vector  414  Occ=0.000000D+00  E= 8.865756D-01  Symmetry=b1g
+              MO Center= -4.7D-11,  1.5D-11,  2.8D-13, r^2= 5.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   339      1.996180  35 C  px              353     -1.996180  36 C  px        
+   511      1.996180  49 C  px              525     -1.996180  50 C  px        
+   279     -1.694551  29 C  px              293      1.694551  30 C  px        
+   571     -1.694551  55 C  px              585      1.694551  56 C  px        
+   307      1.501021  31 C  px              321     -1.501021  32 C  px        
+
+ Vector  415  Occ=0.000000D+00  E= 8.871239D-01  Symmetry=au
+              MO Center= -3.1D-12, -1.0D-12, -1.5D-13, r^2= 5.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   235      0.617107  24 C  pz              249     -0.617107  25 C  pz        
+   341      0.614458  35 C  pz              355     -0.614458  36 C  pz        
+   513     -0.614458  49 C  pz              527      0.614458  50 C  pz        
+   619     -0.617107  60 C  pz              633      0.617107  61 C  pz        
+   119     -0.359387  14 C  pz              133      0.359387  15 C  pz        
+
+ Vector  416  Occ=0.000000D+00  E= 8.885104D-01  Symmetry=b2u
+              MO Center= -6.7D-12,  8.7D-12, -5.1D-14, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   233      1.423107  24 C  px              247     -1.423107  25 C  px        
+   617     -1.423107  60 C  px              631      1.423107  61 C  px        
+   306     -1.032903  31 C  s               320      1.032903  32 C  s         
+   542     -1.032903  53 C  s               556      1.032903  54 C  s         
+   339     -1.026998  35 C  px              353      1.026998  36 C  px        
+
+ Vector  417  Occ=0.000000D+00  E= 8.982755D-01  Symmetry=b3u
+              MO Center=  4.0D-12, -2.3D-11, -1.1D-14, r^2= 5.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   394      0.725965  39 C  s               408      0.725965  40 C  s         
+   454     -0.725965  45 C  s               468     -0.725965  46 C  s         
+   205      0.590709  22 C  px              219      0.590709  23 C  px        
+   645      0.590709  62 C  px              659      0.590709  63 C  px        
+   116      0.574946  14 C  s               130      0.574946  15 C  s         
+
+ Vector  418  Occ=0.000000D+00  E= 8.983771D-01  Symmetry=ag
+              MO Center=  5.0D-11,  6.2D-12,  3.4D-14, r^2= 5.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   280     -0.634298  29 C  py              294      0.634298  30 C  py        
+   572     -0.634298  55 C  py              586      0.634298  56 C  py        
+   205      0.610642  22 C  px              219      0.610642  23 C  px        
+   645     -0.610642  62 C  px              659     -0.610642  63 C  px        
+   339     -0.556463  35 C  px              353     -0.556463  36 C  px        
+
+ Vector  419  Occ=0.000000D+00  E= 9.071525D-01  Symmetry=ag
+              MO Center= -1.0D-11, -8.3D-11,  1.1D-13, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      1.177051   7 C  py               58     -1.177051   8 C  py        
+   808      1.177051  77 C  py              822     -1.177051  78 C  py        
+    11     -1.069608   3 C  px               25     -1.069608   4 C  px        
+   839      1.069608  81 C  px              853      1.069608  82 C  px        
+    70      1.031348   9 C  s                84      1.031348  10 C  s         
+
+ Vector  420  Occ=0.000000D+00  E= 9.075316D-01  Symmetry=b3u
+              MO Center=  6.0D-12, -1.2D-11,  1.8D-14, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      1.174946   7 C  py               58     -1.174946   8 C  py        
+   808     -1.174946  77 C  py              822      1.174946  78 C  py        
+    11     -1.059312   3 C  px               25     -1.059312   4 C  px        
+   839     -1.059312  81 C  px              853     -1.059312  82 C  px        
+    70      1.023770   9 C  s                84      1.023770  10 C  s         
+
+ Vector  421  Occ=0.000000D+00  E= 9.096616D-01  Symmetry=b1g
+              MO Center=  3.7D-11,  8.9D-12,  8.8D-13, r^2= 5.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   425     -1.848320  42 C  px              439      1.848320  43 C  px        
+   396      1.781735  39 C  py              410      1.781735  40 C  py        
+   456     -1.781735  45 C  py              470     -1.781735  46 C  py        
+   339     -1.167425  35 C  px              353      1.167425  36 C  px        
+   511     -1.167425  49 C  px              525      1.167425  50 C  px        
+
+ Vector  422  Occ=0.000000D+00  E= 9.114403D-01  Symmetry=b1u
+              MO Center= -2.1D-12,  1.8D-13,  2.2D-13, r^2= 3.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   369      0.509721  37 N  pz              383      0.509721  38 N  pz        
+   485      0.509721  47 N  pz              499      0.509721  48 N  pz        
+   341     -0.403399  35 C  pz              355     -0.403399  36 C  pz        
+   513     -0.403399  49 C  pz              527     -0.403399  50 C  pz        
+   101     -0.400020  11 N  pz              767     -0.400020  74 N  pz        
+
+ Vector  423  Occ=0.000000D+00  E= 9.131899D-01  Symmetry=b2u
+              MO Center= -7.0D-11, -3.9D-11, -1.1D-13, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   145      1.211253  16 C  px              159     -1.211253  17 C  px        
+   705     -1.211253  68 C  px              719      1.211253  69 C  px        
+    72      1.059543   9 C  py               86      1.059543  10 C  py        
+   205      1.058887  22 C  px              219     -1.058887  23 C  px        
+   645     -1.058887  62 C  px              659      1.058887  63 C  px        
+
+ Vector  424  Occ=0.000000D+00  E= 9.134381D-01  Symmetry=b2g
+              MO Center= -1.3D-12,  8.3D-13,  3.0D-14, r^2= 1.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   369      0.722702  37 N  pz              383      0.722702  38 N  pz        
+   485     -0.722702  47 N  pz              499     -0.722702  48 N  pz        
+   365     -0.435465  37 N  pz              379     -0.435465  38 N  pz        
+   481      0.435465  47 N  pz              495      0.435465  48 N  pz        
+   341     -0.313285  35 C  pz              355     -0.313285  36 C  pz        
+
+ Vector  425  Occ=0.000000D+00  E= 9.151729D-01  Symmetry=b1g
+              MO Center= -7.4D-11, -7.0D-12, -8.8D-15, r^2= 9.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   145      1.213147  16 C  px              159     -1.213147  17 C  px        
+   705      1.213147  68 C  px              719     -1.213147  69 C  px        
+    72      1.059370   9 C  py               86      1.059370  10 C  py        
+   780     -1.059370  75 C  py              794     -1.059370  76 C  py        
+   205      0.896053  22 C  px              219     -0.896053  23 C  px        
+
+ Vector  426  Occ=0.000000D+00  E= 9.181364D-01  Symmetry=b3g
+              MO Center=  4.3D-14, -9.6D-14, -3.1D-12, r^2= 6.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   179      0.674409  20 N  pz              193     -0.674409  21 N  pz        
+   675      0.674409  64 N  pz              689     -0.674409  65 N  pz        
+   235     -0.566890  24 C  pz              249      0.566890  25 C  pz        
+   619     -0.566890  60 C  pz              633      0.566890  61 C  pz        
+   397      0.499799  39 C  pz              411     -0.499799  40 C  pz        
+
+ Vector  427  Occ=0.000000D+00  E= 9.197719D-01  Symmetry=b2u
+              MO Center= -3.9D-11, -6.2D-11, -3.2D-13, r^2= 4.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   426      3.166278  42 C  py              440      3.166278  43 C  py        
+   395     -2.314305  39 C  px              409      2.314305  40 C  px        
+   455      2.314305  45 C  px              469     -2.314305  46 C  px        
+   394     -2.130915  39 C  s               408      2.130915  40 C  s         
+   454     -2.130915  45 C  s               468      2.130915  46 C  s         
+
+ Vector  428  Occ=0.000000D+00  E= 9.217823D-01  Symmetry=au
+              MO Center= -1.4D-13, -1.5D-12, -4.8D-12, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   179      0.718071  20 N  pz              193     -0.718071  21 N  pz        
+   675     -0.718071  64 N  pz              689      0.718071  65 N  pz        
+   119     -0.518603  14 C  pz              133      0.518603  15 C  pz        
+   735      0.518603  70 C  pz              749     -0.518603  71 C  pz        
+   309     -0.443066  31 C  pz              323      0.443066  32 C  pz        
+
+ Vector  429  Occ=0.000000D+00  E= 9.223969D-01  Symmetry=b2u
+              MO Center= -4.9D-12, -1.1D-11, -1.7D-12, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   426      2.170304  42 C  py              440      2.170304  43 C  py        
+   395     -1.485354  39 C  px              409      1.485354  40 C  px        
+   455      1.485354  45 C  px              469     -1.485354  46 C  px        
+   394     -1.405386  39 C  s               408      1.405386  40 C  s         
+   454     -1.405386  45 C  s               468      1.405386  46 C  s         
+
+ Vector  430  Occ=0.000000D+00  E= 9.225605D-01  Symmetry=b3u
+              MO Center= -2.0D-11,  2.2D-11,  1.0D-12, r^2= 9.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   145      1.381602  16 C  px              159      1.381602  17 C  px        
+   705      1.381602  68 C  px              719      1.381602  69 C  px        
+   205      1.261970  22 C  px              219      1.261970  23 C  px        
+   645      1.261970  62 C  px              659      1.261970  63 C  px        
+   204     -1.036640  22 C  s               218     -1.036640  23 C  s         
+
+ Vector  431  Occ=0.000000D+00  E= 9.229324D-01  Symmetry=ag
+              MO Center=  1.1D-11,  5.7D-12,  1.6D-14, r^2= 9.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   145      1.374733  16 C  px              159      1.374733  17 C  px        
+   705     -1.374733  68 C  px              719     -1.374733  69 C  px        
+   205      1.238960  22 C  px              219      1.238960  23 C  px        
+   645     -1.238960  62 C  px              659     -1.238960  63 C  px        
+   204     -1.074119  22 C  s               218     -1.074119  23 C  s         
+
+ Vector  432  Occ=0.000000D+00  E= 9.248765D-01  Symmetry=b1g
+              MO Center= -1.8D-12,  1.7D-11,  3.2D-14, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      1.483093  16 C  s               158     -1.483093  17 C  s         
+   704     -1.483093  68 C  s               718      1.483093  69 C  s         
+    71     -1.260205   9 C  px               85      1.260205  10 C  px        
+   779     -1.260205  75 C  px              793      1.260205  76 C  px        
+    42      1.089988   7 C  s                56     -1.089988   8 C  s         
+
+ Vector  433  Occ=0.000000D+00  E= 9.326749D-01  Symmetry=b3g
+              MO Center= -2.4D-13,  4.6D-14, -2.9D-13, r^2= 2.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   397      1.214247  39 C  pz              411     -1.214247  40 C  pz        
+   457      1.214247  45 C  pz              471     -1.214247  46 C  pz        
+   427     -0.952617  42 C  pz              441      0.952617  43 C  pz        
+   341     -0.486450  35 C  pz              355      0.486450  36 C  pz        
+   513     -0.486450  49 C  pz              527      0.486450  50 C  pz        
+
+ Vector  434  Occ=0.000000D+00  E= 9.381561D-01  Symmetry=b2u
+              MO Center=  1.0D-10,  3.9D-11, -6.7D-13, r^2= 7.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306      1.495101  31 C  s               320     -1.495101  32 C  s         
+   542      1.495101  53 C  s               556     -1.495101  54 C  s         
+   339      1.265972  35 C  px              353     -1.265972  36 C  px        
+   511     -1.265972  49 C  px              525      1.265972  50 C  px        
+    10     -1.238834   3 C  s                24      1.238834   4 C  s         
+
+ Vector  435  Occ=0.000000D+00  E= 9.395550D-01  Symmetry=ag
+              MO Center= -1.1D-11,  4.4D-13,  1.4D-14, r^2= 1.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   426      2.753197  42 C  py              440     -2.753197  43 C  py        
+   418      1.958144  41 H  s               448      1.958144  44 H  s         
+   395     -1.126167  39 C  px              409     -1.126167  40 C  px        
+   455      1.126167  45 C  px              469      1.126167  46 C  px        
+   422     -0.673924  42 C  py              436      0.673924  43 C  py        
+
+ Vector  436  Occ=0.000000D+00  E= 9.396906D-01  Symmetry=b1g
+              MO Center=  1.0D-10, -4.6D-12, -3.4D-14, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      1.876587   3 C  s                24     -1.876587   4 C  s         
+   838     -1.876587  81 C  s               852      1.876587  82 C  s         
+    12      1.683451   3 C  py               26      1.683451   4 C  py        
+   840     -1.683451  81 C  py              854     -1.683451  82 C  py        
+    11      1.385084   3 C  px               25     -1.385084   4 C  px        
+
+ Vector  437  Occ=0.000000D+00  E= 9.401050D-01  Symmetry=b2u
+              MO Center=  1.3D-12, -8.2D-13, -1.3D-12, r^2= 8.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      1.383471   3 C  s                24     -1.383471   4 C  s         
+   838      1.383471  81 C  s               852     -1.383471  82 C  s         
+    11      1.335941   3 C  px               25     -1.335941   4 C  px        
+   839     -1.335941  81 C  px              853      1.335941  82 C  px        
+    12      1.238384   3 C  py               26      1.238384   4 C  py        
+
+ Vector  438  Occ=0.000000D+00  E= 9.419236D-01  Symmetry=b3u
+              MO Center=  1.4D-11, -8.2D-12, -1.9D-14, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144     -1.579278  16 C  s               158     -1.579278  17 C  s         
+   704      1.579278  68 C  s               718      1.579278  69 C  s         
+    71      1.475585   9 C  px               85      1.475585  10 C  px        
+   779      1.475585  75 C  px              793      1.475585  76 C  px        
+   118     -1.383411  14 C  py              132      1.383411  15 C  py        
+
+ Vector  439  Occ=0.000000D+00  E= 9.421855D-01  Symmetry=ag
+              MO Center= -3.1D-12,  1.7D-11, -6.4D-15, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144     -1.507566  16 C  s               158     -1.507566  17 C  s         
+   704     -1.507566  68 C  s               718     -1.507566  69 C  s         
+    71      1.419361   9 C  px               85      1.419361  10 C  px        
+   779     -1.419361  75 C  px              793     -1.419361  76 C  px        
+   146     -1.350319  16 C  py              160      1.350319  17 C  py        
+
+ Vector  440  Occ=0.000000D+00  E= 9.538319D-01  Symmetry=b2g
+              MO Center=  4.2D-14,  3.3D-13,  2.7D-14, r^2= 6.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   267      0.837654  28 N  pz              601     -0.837654  57 N  pz        
+   101     -0.718169  11 N  pz              767      0.718169  74 N  pz        
+   309     -0.565365  31 C  pz              323     -0.565365  32 C  pz        
+   545      0.565365  53 C  pz              559      0.565365  54 C  pz        
+   263     -0.443736  28 N  pz              597      0.443736  57 N  pz        
+
+ Vector  441  Occ=0.000000D+00  E= 9.564621D-01  Symmetry=b2u
+              MO Center=  1.5D-11, -3.5D-12, -1.2D-13, r^2= 8.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70     -1.539433   9 C  s                84      1.539433  10 C  s         
+   778     -1.539433  75 C  s               792      1.539433  76 C  s         
+    11      1.429940   3 C  px               25     -1.429940   4 C  px        
+   839     -1.429940  81 C  px              853      1.429940  82 C  px        
+   278      1.381947  29 C  s               292     -1.381947  30 C  s         
+
+ Vector  442  Occ=0.000000D+00  E= 9.564756D-01  Symmetry=b3u
+              MO Center= -1.0D-11,  2.1D-11,  1.5D-13, r^2= 3.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   394     -1.616521  39 C  s               408     -1.616521  40 C  s         
+   454      1.616521  45 C  s               468      1.616521  46 C  s         
+   279      1.542237  29 C  px              293      1.542237  30 C  px        
+   571      1.542237  55 C  px              585      1.542237  56 C  px        
+   425     -1.164144  42 C  px              439     -1.164144  43 C  px        
+
+ Vector  443  Occ=0.000000D+00  E= 9.574184D-01  Symmetry=b1g
+              MO Center=  5.5D-13, -4.0D-12, -6.1D-14, r^2= 7.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   206      1.363726  22 C  py              220      1.363726  23 C  py        
+   646     -1.363726  62 C  py              660     -1.363726  63 C  py        
+    70      1.350131   9 C  s                84     -1.350131  10 C  s         
+   278     -1.348217  29 C  s               292      1.348217  30 C  s         
+   570      1.348217  55 C  s               584     -1.348217  56 C  s         
+
+ Vector  444  Occ=0.000000D+00  E= 9.602143D-01  Symmetry=b1g
+              MO Center= -2.4D-11, -2.0D-11, -2.3D-13, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396      1.878399  39 C  py              410      1.878399  40 C  py        
+   456     -1.878399  45 C  py              470     -1.878399  46 C  py        
+    11      1.323408   3 C  px               25     -1.323408   4 C  px        
+   839      1.323408  81 C  px              853     -1.323408  82 C  px        
+   306      1.112417  31 C  s               320     -1.112417  32 C  s         
+
+ Vector  445  Occ=0.000000D+00  E= 9.629481D-01  Symmetry=b2u
+              MO Center= -2.0D-11,  1.9D-11, -3.5D-13, r^2= 5.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   232      1.531631  24 C  s               246     -1.531631  25 C  s         
+   616      1.531631  60 C  s               630     -1.531631  61 C  s         
+   279      1.283727  29 C  px              293     -1.283727  30 C  px        
+   571     -1.283727  55 C  px              585      1.283727  56 C  px        
+    11      1.131712   3 C  px               25     -1.131712   4 C  px        
+
+ Vector  446  Occ=0.000000D+00  E= 9.644745D-01  Symmetry=ag
+              MO Center= -9.9D-12, -4.4D-12,  2.0D-13, r^2= 3.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   279      1.509638  29 C  px              293      1.509638  30 C  px        
+   571     -1.509638  55 C  px              585     -1.509638  56 C  px        
+   264     -1.217962  28 N  s               598     -1.217962  57 N  s         
+   330     -0.962826  33 H  s               332     -0.962826  34 H  s         
+   534     -0.962826  51 H  s               536     -0.962826  52 H  s         
+
+ Vector  447  Occ=0.000000D+00  E= 9.646997D-01  Symmetry=b1u
+              MO Center= -3.4D-13,  1.2D-12,  4.8D-14, r^2= 5.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   101      0.742409  11 N  pz              767      0.742409  74 N  pz        
+   267     -0.679203  28 N  pz              601     -0.679203  57 N  pz        
+   309      0.615513  31 C  pz              323      0.615513  32 C  pz        
+   545      0.615513  53 C  pz              559      0.615513  54 C  pz        
+    97     -0.426325  11 N  pz              763     -0.426325  74 N  pz        
+
+ Vector  448  Occ=0.000000D+00  E= 9.726612D-01  Symmetry=b1u
+              MO Center= -3.0D-09, -3.6D-12,  1.9D-11, r^2= 5.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   267      0.736543  28 N  pz              601      0.736543  57 N  pz        
+   101      0.548013  11 N  pz              767      0.548013  74 N  pz        
+   309     -0.458465  31 C  pz              323     -0.458465  32 C  pz        
+   545     -0.458465  53 C  pz              559     -0.458465  54 C  pz        
+   179     -0.446661  20 N  pz              193     -0.446661  21 N  pz        
+
+ Vector  449  Occ=0.000000D+00  E= 9.746271D-01  Symmetry=b2g
+              MO Center=  3.0D-09, -1.1D-13,  5.8D-14, r^2= 6.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   101      0.656638  11 N  pz              767     -0.656638  74 N  pz        
+   267      0.561275  28 N  pz              601     -0.561275  57 N  pz        
+   179     -0.472820  20 N  pz              193     -0.472820  21 N  pz        
+   675      0.472820  64 N  pz              689      0.472820  65 N  pz        
+    97     -0.400897  11 N  pz              763      0.400897  74 N  pz        
+
+ Vector  450  Occ=0.000000D+00  E= 9.880297D-01  Symmetry=b3u
+              MO Center= -7.3D-11, -7.5D-12,  3.1D-13, r^2= 5.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      0.924880  28 N  s               598     -0.924880  57 N  s         
+   206      0.904538  22 C  py              220     -0.904538  23 C  py        
+   646     -0.904538  62 C  py              660      0.904538  63 C  py        
+   234      0.888823  24 C  py              248     -0.888823  25 C  py        
+   308     -0.886037  31 C  py              322      0.886037  32 C  py        
+
+ Vector  451  Occ=0.000000D+00  E= 9.892494D-01  Symmetry=ag
+              MO Center= -1.3D-11,  5.2D-12, -1.7D-12, r^2= 6.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   234      0.943639  24 C  py              248     -0.943639  25 C  py        
+   618      0.943639  60 C  py              632     -0.943639  61 C  py        
+   278     -0.850372  29 C  s               292     -0.850372  30 C  s         
+   570     -0.850372  55 C  s               584     -0.850372  56 C  s         
+   206      0.835432  22 C  py              220     -0.835432  23 C  py        
+
+ Vector  452  Occ=0.000000D+00  E= 9.907016D-01  Symmetry=b1g
+              MO Center=  3.3D-11,  1.3D-11, -7.8D-15, r^2= 3.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396      3.028991  39 C  py              410      3.028991  40 C  py        
+   456     -3.028991  45 C  py              470     -3.028991  46 C  py        
+   425     -2.069793  42 C  px              439      2.069793  43 C  px        
+   367      1.952804  37 N  px              381     -1.952804  38 N  px        
+   483      1.952804  47 N  px              497     -1.952804  48 N  px        
+
+ Vector  453  Occ=0.000000D+00  E= 9.957512D-01  Symmetry=b3g
+              MO Center= -4.6D-14,  3.7D-12, -2.7D-14, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   369     -0.968957  37 N  pz              383      0.968957  38 N  pz        
+   485     -0.968957  47 N  pz              499      0.968957  48 N  pz        
+   341      0.925977  35 C  pz              355     -0.925977  36 C  pz        
+   513      0.925977  49 C  pz              527     -0.925977  50 C  pz        
+   397      0.829410  39 C  pz              411     -0.829410  40 C  pz        
+
+ Vector  454  Occ=0.000000D+00  E= 9.962969D-01  Symmetry=b3u
+              MO Center= -1.1D-11, -8.5D-12, -5.5D-13, r^2= 4.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   394      1.881030  39 C  s               408      1.881030  40 C  s         
+   454     -1.881030  45 C  s               468     -1.881030  46 C  s         
+   425      1.376528  42 C  px              439      1.376528  43 C  px        
+   338     -0.944049  35 C  s               352     -0.944049  36 C  s         
+   510      0.944049  49 C  s               524      0.944049  50 C  s         
+
+ Vector  455  Occ=0.000000D+00  E= 9.964691D-01  Symmetry=b2u
+              MO Center= -1.8D-11,  9.1D-12,  9.3D-13, r^2= 8.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.336361   3 C  px               25     -1.336361   4 C  px        
+   839     -1.336361  81 C  px              853      1.336361  82 C  px        
+    42     -1.292596   7 C  s                56      1.292596   8 C  s         
+   806     -1.292596  77 C  s               820      1.292596  78 C  s         
+    12     -1.170070   3 C  py               26     -1.170070   4 C  py        
+
+ Vector  456  Occ=0.000000D+00  E= 1.002729D+00  Symmetry=b1g
+              MO Center=  6.8D-12,  4.1D-12,  2.1D-13, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      1.657968   7 C  s                56     -1.657968   8 C  s         
+   806     -1.657968  77 C  s               820      1.657968  78 C  s         
+    11     -1.445022   3 C  px               25      1.445022   4 C  px        
+   839     -1.445022  81 C  px              853      1.445022  82 C  px        
+    12      1.274657   3 C  py               26      1.274657   4 C  py        
+
+ Vector  457  Occ=0.000000D+00  E= 1.004716D+00  Symmetry=ag
+              MO Center= -2.6D-12, -7.0D-12,  8.9D-12, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   146      1.292367  16 C  py              160     -1.292367  17 C  py        
+   706      1.292367  68 C  py              720     -1.292367  69 C  py        
+   234     -1.185367  24 C  py              248      1.185367  25 C  py        
+   618     -1.185367  60 C  py              632      1.185367  61 C  py        
+   206     -1.138594  22 C  py              220      1.138594  23 C  py        
+
+ Vector  458  Occ=0.000000D+00  E= 1.009758D+00  Symmetry=b2u
+              MO Center=  1.3D-12,  1.6D-12, -1.1D-12, r^2= 6.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      1.616105  42 C  s               438     -1.616105  43 C  s         
+    42      1.180383   7 C  s                56     -1.180383   8 C  s         
+   806      1.180383  77 C  s               820     -1.180383  78 C  s         
+   395     -1.151762  39 C  px              409      1.151762  40 C  px        
+   455      1.151762  45 C  px              469     -1.151762  46 C  px        
+
+ Vector  459  Occ=0.000000D+00  E= 1.012817D+00  Symmetry=b3u
+              MO Center=  3.7D-11, -3.6D-12, -9.8D-13, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   394      1.473422  39 C  s               408      1.473422  40 C  s         
+   454     -1.473422  45 C  s               468     -1.473422  46 C  s         
+   205      1.244716  22 C  px              219      1.244716  23 C  px        
+   645      1.244716  62 C  px              659      1.244716  63 C  px        
+   145      1.142678  16 C  px              159      1.142678  17 C  px        
+
+ Vector  460  Occ=0.000000D+00  E= 1.022700D+00  Symmetry=ag
+              MO Center=  1.5D-11,  1.4D-11,  7.0D-12, r^2= 5.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338      1.186677  35 C  s               352      1.186677  36 C  s         
+   510      1.186677  49 C  s               524      1.186677  50 C  s         
+   145     -0.940699  16 C  px              159     -0.940699  17 C  px        
+   705      0.940699  68 C  px              719      0.940699  69 C  px        
+   205     -0.795968  22 C  px              219     -0.795968  23 C  px        
+
+ Vector  461  Occ=0.000000D+00  E= 1.032533D+00  Symmetry=b1g
+              MO Center= -2.0D-08, -2.5D-09,  3.0D-11, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    72      0.743148   9 C  py               86      0.743148  10 C  py        
+   780     -0.743148  75 C  py              794     -0.743148  76 C  py        
+   204      0.714303  22 C  s               218     -0.714303  23 C  s         
+   308      0.713648  31 C  py              322      0.713648  32 C  py        
+   544     -0.713648  53 C  py              558     -0.713648  54 C  py        
+
+ Vector  462  Occ=0.000000D+00  E= 1.034191D+00  Symmetry=b3u
+              MO Center=  7.3D-11, -4.8D-09, -6.3D-14, r^2= 3.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   394      2.388692  39 C  s               408      2.388692  40 C  s         
+   454     -2.388692  45 C  s               468     -2.388692  46 C  s         
+   425      2.273582  42 C  px              439      2.273582  43 C  px        
+   396     -1.490879  39 C  py              410      1.490879  40 C  py        
+   456      1.490879  45 C  py              470     -1.490879  46 C  py        
+
+ Vector  463  Occ=0.000000D+00  E= 1.036918D+00  Symmetry=au
+              MO Center=  8.3D-12,  2.0D-14, -2.5D-11, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   369     -0.980560  37 N  pz              383      0.980560  38 N  pz        
+   485      0.980560  47 N  pz              499     -0.980560  48 N  pz        
+   341      0.892221  35 C  pz              355     -0.892221  36 C  pz        
+   513     -0.892221  49 C  pz              527      0.892221  50 C  pz        
+   397      0.837614  39 C  pz              411     -0.837614  40 C  pz        
+
+ Vector  464  Occ=0.000000D+00  E= 1.037703D+00  Symmetry=b2u
+              MO Center=  6.1D-09,  3.2D-11, -3.4D-12, r^2= 7.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      1.392318  42 C  s               438     -1.392318  43 C  s         
+   395     -0.987340  39 C  px              409      0.987340  40 C  px        
+   455      0.987340  45 C  px              469     -0.987340  46 C  px        
+   204      0.930834  22 C  s               218     -0.930834  23 C  s         
+   644      0.930834  62 C  s               658     -0.930834  63 C  s         
+
+ Vector  465  Occ=0.000000D+00  E= 1.039600D+00  Symmetry=b3u
+              MO Center= -2.0D-12,  1.0D-08, -1.6D-13, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.830635   3 C  s                24      0.830635   4 C  s         
+   838     -0.830635  81 C  s               852     -0.830635  82 C  s         
+   117      0.782761  14 C  px              131      0.782761  15 C  px        
+   733      0.782761  70 C  px              747      0.782761  71 C  px        
+    71      0.746784   9 C  px               85      0.746784  10 C  px        
+
+ Vector  466  Occ=0.000000D+00  E= 1.039981D+00  Symmetry=ag
+              MO Center=  9.0D-12,  6.4D-12, -7.3D-12, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204     -0.819551  22 C  s               218     -0.819551  23 C  s         
+   644     -0.819551  62 C  s               658     -0.819551  63 C  s         
+    10      0.792019   3 C  s                24      0.792019   4 C  s         
+   838      0.792019  81 C  s               852      0.792019  82 C  s         
+    71      0.710242   9 C  px               85      0.710242  10 C  px        
+
+ Vector  467  Occ=0.000000D+00  E= 1.041933D+00  Symmetry=b2u
+              MO Center=  1.1D-08,  2.0D-11,  1.0D-13, r^2= 8.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   118      1.670575  14 C  py              132      1.670575  15 C  py        
+   734      1.670575  70 C  py              748      1.670575  71 C  py        
+   177      1.343929  20 N  px              191     -1.343929  21 N  px        
+   673     -1.343929  64 N  px              687      1.343929  65 N  px        
+   234     -1.325313  24 C  py              248     -1.325313  25 C  py        
+
+ Vector  468  Occ=0.000000D+00  E= 1.042428D+00  Symmetry=b1g
+              MO Center=  8.2D-12, -1.4D-12, -2.8D-13, r^2= 7.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   118      1.670802  14 C  py              132      1.670802  15 C  py        
+   734     -1.670802  70 C  py              748     -1.670802  71 C  py        
+   177      1.357116  20 N  px              191     -1.357116  21 N  px        
+   234     -1.353109  24 C  py              248     -1.353109  25 C  py        
+   618      1.353109  60 C  py              632      1.353109  61 C  py        
+
+ Vector  469  Occ=0.000000D+00  E= 1.056019D+00  Symmetry=ag
+              MO Center=  7.8D-14, -3.6D-12, -4.7D-13, r^2= 9.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      1.190350   3 C  s                24      1.190350   4 C  s         
+   838      1.190350  81 C  s               852      1.190350  82 C  s         
+   144      1.087757  16 C  s               158      1.087757  17 C  s         
+   704      1.087757  68 C  s               718      1.087757  69 C  s         
+   232     -0.888473  24 C  s               246     -0.888473  25 C  s         
+
+ Vector  470  Occ=0.000000D+00  E= 1.057201D+00  Symmetry=b3u
+              MO Center=  4.4D-11, -1.3D-09,  2.4D-14, r^2= 9.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      1.147591   3 C  s                24      1.147591   4 C  s         
+   838     -1.147591  81 C  s               852     -1.147591  82 C  s         
+   144      1.126352  16 C  s               158      1.126352  17 C  s         
+   704     -1.126352  68 C  s               718     -1.126352  69 C  s         
+   232     -1.062220  24 C  s               246     -1.062220  25 C  s         
+
+ Vector  471  Occ=0.000000D+00  E= 1.070485D+00  Symmetry=b1g
+              MO Center= -4.5D-11, -2.1D-12,  1.2D-14, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   425     -1.240821  42 C  px              439      1.240821  43 C  px        
+    43      1.213686   7 C  px               57     -1.213686   8 C  px        
+   807      1.213686  77 C  px              821     -1.213686  78 C  px        
+   100      1.181878  11 N  py              766     -1.181878  74 N  py        
+   396      1.126931  39 C  py              410      1.126931  40 C  py        
+
+ Vector  472  Occ=0.000000D+00  E= 1.072790D+00  Symmetry=b2u
+              MO Center=  2.1D-09,  9.7D-12,  5.7D-13, r^2= 8.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      1.599927   7 C  py               58      1.599927   8 C  py        
+   808      1.599927  77 C  py              822      1.599927  78 C  py        
+    43      1.429950   7 C  px               57     -1.429950   8 C  px        
+   807     -1.429950  77 C  px              821      1.429950  78 C  px        
+   100      1.366802  11 N  py              766      1.366802  74 N  py        
+
+ Vector  473  Occ=0.000000D+00  E= 1.079268D+00  Symmetry=ag
+              MO Center= -1.1D-11, -1.5D-12, -1.5D-12, r^2= 4.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   116      1.000904  14 C  s               130      1.000904  15 C  s         
+   732      1.000904  70 C  s               746      1.000904  71 C  s         
+   367      0.967106  37 N  px              381      0.967106  38 N  px        
+   483     -0.967106  47 N  px              497     -0.967106  48 N  px        
+   232     -0.957030  24 C  s               246     -0.957030  25 C  s         
+
+ Vector  474  Occ=0.000000D+00  E= 1.079362D+00  Symmetry=b1g
+              MO Center= -1.5D-11, -5.0D-12, -1.3D-13, r^2= 7.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      1.520094   7 C  py               58      1.520094   8 C  py        
+   808     -1.520094  77 C  py              822     -1.520094  78 C  py        
+   116      1.443567  14 C  s               130     -1.443567  15 C  s         
+   732     -1.443567  70 C  s               746      1.443567  71 C  s         
+   144     -1.414565  16 C  s               158      1.414565  17 C  s         
+
+ Vector  475  Occ=0.000000D+00  E= 1.086233D+00  Symmetry=b2u
+              MO Center=  5.6D-12,  1.0D-12,  1.0D-12, r^2= 6.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      2.194243  42 C  s               438     -2.194243  43 C  s         
+   395     -1.779721  39 C  px              409      1.779721  40 C  px        
+   455      1.779721  45 C  px              469     -1.779721  46 C  px        
+    42     -1.262597   7 C  s                56      1.262597   8 C  s         
+   806     -1.262597  77 C  s               820      1.262597  78 C  s         
+
+ Vector  476  Occ=0.000000D+00  E= 1.086449D+00  Symmetry=b3u
+              MO Center=  2.8D-11, -5.5D-10,  1.5D-14, r^2= 4.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   425      1.326254  42 C  px              439      1.326254  43 C  px        
+   234     -1.115820  24 C  py              248      1.115820  25 C  py        
+   618      1.115820  60 C  py              632     -1.115820  61 C  py        
+   338      1.017738  35 C  s               352      1.017738  36 C  s         
+   510     -1.017738  49 C  s               524     -1.017738  50 C  s         
+
+ Vector  477  Occ=0.000000D+00  E= 1.097681D+00  Symmetry=b2u
+              MO Center=  8.2D-10, -9.4D-12,  5.3D-13, r^2= 9.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      1.488225   7 C  s                56     -1.488225   8 C  s         
+   806      1.488225  77 C  s               820     -1.488225  78 C  s         
+    72     -1.284803   9 C  py               86     -1.284803  10 C  py        
+   780     -1.284803  75 C  py              794     -1.284803  76 C  py        
+   100      1.218574  11 N  py              766      1.218574  74 N  py        
+
+ Vector  478  Occ=0.000000D+00  E= 1.097808D+00  Symmetry=b1g
+              MO Center=  1.7D-11, -1.2D-11, -3.0D-13, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      1.604365   7 C  s                56     -1.604365   8 C  s         
+   806     -1.604365  77 C  s               820      1.604365  78 C  s         
+    72     -1.379469   9 C  py               86     -1.379469  10 C  py        
+   780      1.379469  75 C  py              794      1.379469  76 C  py        
+   100      1.196929  11 N  py              766     -1.196929  74 N  py        
+
+ Vector  479  Occ=0.000000D+00  E= 1.103168D+00  Symmetry=b3u
+              MO Center=  1.2D-11,  1.5D-10,  1.1D-12, r^2= 6.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   116      1.431246  14 C  s               130      1.431246  15 C  s         
+   732     -1.431246  70 C  s               746     -1.431246  71 C  s         
+   280     -0.970699  29 C  py              294      0.970699  30 C  py        
+   572      0.970699  55 C  py              586     -0.970699  56 C  py        
+   308     -0.934496  31 C  py              322      0.934496  32 C  py        
+
+ Vector  480  Occ=0.000000D+00  E= 1.111533D+00  Symmetry=ag
+              MO Center= -9.3D-12, -1.2D-13, -3.1D-12, r^2= 4.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   116      1.183666  14 C  s               130      1.183666  15 C  s         
+   732      1.183666  70 C  s               746      1.183666  71 C  s         
+   339     -1.011535  35 C  px              353     -1.011535  36 C  px        
+   511      1.011535  49 C  px              525      1.011535  50 C  px        
+   367     -0.921077  37 N  px              381     -0.921077  38 N  px        
+
+ Vector  481  Occ=0.000000D+00  E= 1.116377D+00  Symmetry=ag
+              MO Center= -2.7D-11, -6.6D-13, -7.4D-14, r^2= 6.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      1.220368   3 C  s                24      1.220368   4 C  s         
+   838      1.220368  81 C  s               852      1.220368  82 C  s         
+   117     -1.001482  14 C  px              131     -1.001482  15 C  px        
+   733      1.001482  70 C  px              747      1.001482  71 C  px        
+   338     -0.993930  35 C  s               352     -0.993930  36 C  s         
+
+ Vector  482  Occ=0.000000D+00  E= 1.126275D+00  Symmetry=b3u
+              MO Center= -3.2D-11, -2.5D-10, -1.5D-13, r^2= 7.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      1.561706  29 C  s               292      1.561706  30 C  s         
+   570     -1.561706  55 C  s               584     -1.561706  56 C  s         
+    10      1.340211   3 C  s                24      1.340211   4 C  s         
+   838     -1.340211  81 C  s               852     -1.340211  82 C  s         
+   117     -1.173583  14 C  px              131     -1.173583  15 C  px        
+
+ Vector  483  Occ=0.000000D+00  E= 1.140259D+00  Symmetry=b1g
+              MO Center= -5.7D-13,  5.1D-12,  1.8D-14, r^2= 8.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   340      1.424520  35 C  py              354      1.424520  36 C  py        
+   512     -1.424520  49 C  py              526     -1.424520  50 C  py        
+   306      1.242618  31 C  s               320     -1.242618  32 C  s         
+   542     -1.242618  53 C  s               556      1.242618  54 C  s         
+   425      1.125082  42 C  px              439     -1.125082  43 C  px        
+
+ Vector  484  Occ=0.000000D+00  E= 1.140281D+00  Symmetry=b2u
+              MO Center=  5.1D-11, -1.5D-12, -2.0D-14, r^2= 6.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306      1.589962  31 C  s               320     -1.589962  32 C  s         
+   542      1.589962  53 C  s               556     -1.589962  54 C  s         
+   424      1.468946  42 C  s               438     -1.468946  43 C  s         
+   280     -1.227425  29 C  py              294     -1.227425  30 C  py        
+   572     -1.227425  55 C  py              586     -1.227425  56 C  py        
+
+ Vector  485  Occ=0.000000D+00  E= 1.148451D+00  Symmetry=ag
+              MO Center= -5.0D-12, -2.0D-12, -1.1D-11, r^2= 4.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204      1.338107  22 C  s               218      1.338107  23 C  s         
+   644      1.338107  62 C  s               658      1.338107  63 C  s         
+   264      0.999746  28 N  s               598      0.999746  57 N  s         
+   233      0.956841  24 C  px              247      0.956841  25 C  px        
+   340      0.955757  35 C  py              354     -0.955757  36 C  py        
+
+ Vector  486  Occ=0.000000D+00  E= 1.159704D+00  Symmetry=b2u
+              MO Center=  3.9D-11,  4.3D-12, -1.1D-12, r^2= 5.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   395      1.218555  39 C  px              409     -1.218555  40 C  px        
+   455     -1.218555  45 C  px              469      1.218555  46 C  px        
+   396      1.169393  39 C  py              410      1.169393  40 C  py        
+   456      1.169393  45 C  py              470      1.169393  46 C  py        
+   306      0.907182  31 C  s               320     -0.907182  32 C  s         
+
+ Vector  487  Occ=0.000000D+00  E= 1.189327D+00  Symmetry=b3u
+              MO Center= -2.0D-12, -5.6D-10,  2.0D-13, r^2= 5.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   425      1.721957  42 C  px              439      1.721957  43 C  px        
+   394      1.483447  39 C  s               408      1.483447  40 C  s         
+   454     -1.483447  45 C  s               468     -1.483447  46 C  s         
+   396     -1.079615  39 C  py              410      1.079615  40 C  py        
+   456      1.079615  45 C  py              470     -1.079615  46 C  py        
+
+ Vector  488  Occ=0.000000D+00  E= 1.190582D+00  Symmetry=ag
+              MO Center=  4.3D-12, -2.5D-12, -1.1D-11, r^2= 6.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   233      1.633335  24 C  px              247      1.633335  25 C  px        
+   617     -1.633335  60 C  px              631     -1.633335  61 C  px        
+   424      1.540983  42 C  s               438      1.540983  43 C  s         
+   306     -1.385007  31 C  s               320     -1.385007  32 C  s         
+   542     -1.385007  53 C  s               556     -1.385007  54 C  s         
+
+ Vector  489  Occ=0.000000D+00  E= 1.191605D+00  Symmetry=b3u
+              MO Center=  9.3D-12, -2.4D-11, -8.1D-13, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   233      1.240353  24 C  px              247      1.240353  25 C  px        
+   617      1.240353  60 C  px              631      1.240353  61 C  px        
+   306     -0.955721  31 C  s               320     -0.955721  32 C  s         
+   542      0.955721  53 C  s               556      0.955721  54 C  s         
+   338      0.758255  35 C  s               352      0.758255  36 C  s         
+
+ Vector  490  Occ=0.000000D+00  E= 1.191691D+00  Symmetry=b1g
+              MO Center= -4.7D-12,  1.7D-12,  7.4D-13, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396     -1.354204  39 C  py              410     -1.354204  40 C  py        
+   456      1.354204  45 C  py              470      1.354204  46 C  py        
+   425      1.327789  42 C  px              439     -1.327789  43 C  px        
+   306      1.312349  31 C  s               320     -1.312349  32 C  s         
+   542     -1.312349  53 C  s               556      1.312349  54 C  s         
+
+ Vector  491  Occ=0.000000D+00  E= 1.207326D+00  Symmetry=b2u
+              MO Center=  7.4D-13,  1.1D-12,  3.7D-13, r^2= 6.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      1.486080   7 C  py               58      1.486080   8 C  py        
+   808      1.486080  77 C  py              822      1.486080  78 C  py        
+   340      1.327557  35 C  py              354      1.327557  36 C  py        
+   512      1.327557  49 C  py              526      1.327557  50 C  py        
+   100      1.033702  11 N  py              308      1.034625  31 C  py        
+
+ Vector  492  Occ=0.000000D+00  E= 1.207648D+00  Symmetry=ag
+              MO Center=  1.8D-11, -7.9D-13,  1.1D-12, r^2= 4.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      1.632001  42 C  s               438      1.632001  43 C  s         
+   232      1.415176  24 C  s               246      1.415176  25 C  s         
+   616      1.415176  60 C  s               630      1.415176  61 C  s         
+   116      1.333445  14 C  s               130      1.333445  15 C  s         
+   732      1.333445  70 C  s               746      1.333445  71 C  s         
+
+ Vector  493  Occ=0.000000D+00  E= 1.213295D+00  Symmetry=b1g
+              MO Center=  5.0D-12,  6.9D-13, -7.5D-14, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   280      1.638609  29 C  py              294      1.638609  30 C  py        
+   572     -1.638609  55 C  py              586     -1.638609  56 C  py        
+   308      1.475771  31 C  py              322      1.475771  32 C  py        
+   544     -1.475771  53 C  py              558     -1.475771  54 C  py        
+    44      1.371926   7 C  py               58      1.371926   8 C  py        
+
+ Vector  494  Occ=0.000000D+00  E= 1.215509D+00  Symmetry=b2u
+              MO Center= -4.0D-13, -9.2D-12,  1.1D-12, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   280      1.178297  29 C  py              294      1.178297  30 C  py        
+   572      1.178297  55 C  py              586      1.178297  56 C  py        
+    72      1.104621   9 C  py               86      1.104621  10 C  py        
+   780      1.104621  75 C  py              794      1.104621  76 C  py        
+   395      1.086302  39 C  px              409     -1.086302  40 C  px        
+
+ Vector  495  Occ=0.000000D+00  E= 1.217465D+00  Symmetry=ag
+              MO Center=  4.9D-12,  2.5D-12,  5.8D-13, r^2= 9.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      1.474932   7 C  s                56      1.474932   8 C  s         
+   806      1.474932  77 C  s               820      1.474932  78 C  s         
+   117      1.395935  14 C  px              131      1.395935  15 C  px        
+   733     -1.395935  70 C  px              747     -1.395935  71 C  px        
+    72     -1.052766   9 C  py               86      1.052766  10 C  py        
+
+ Vector  496  Occ=0.000000D+00  E= 1.221074D+00  Symmetry=b3u
+              MO Center= -1.6D-11, -5.1D-11,  5.2D-14, r^2= 7.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   116      1.991593  14 C  s               130      1.991593  15 C  s         
+   732     -1.991593  70 C  s               746     -1.991593  71 C  s         
+   306     -1.723519  31 C  s               320     -1.723519  32 C  s         
+   542      1.723519  53 C  s               556      1.723519  54 C  s         
+   280      1.506314  29 C  py              294     -1.506314  30 C  py        
+
+ Vector  497  Occ=0.000000D+00  E= 1.226725D+00  Symmetry=b3u
+              MO Center=  3.3D-11,  1.2D-11, -6.8D-14, r^2= 7.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      2.049003   7 C  s                56      2.049003   8 C  s         
+   806     -2.049003  77 C  s               820     -2.049003  78 C  s         
+   117      1.618738  14 C  px              131      1.618738  15 C  px        
+   733      1.618738  70 C  px              747      1.618738  71 C  px        
+    71      1.367221   9 C  px               85      1.367221  10 C  px        
+
+ Vector  498  Occ=0.000000D+00  E= 1.233469D+00  Symmetry=ag
+              MO Center= -4.0D-12, -8.5D-13,  3.4D-13, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      1.937675   7 C  s                56      1.937675   8 C  s         
+   806      1.937675  77 C  s               820      1.937675  78 C  s         
+   116     -1.894058  14 C  s               130     -1.894058  15 C  s         
+   732     -1.894058  70 C  s               746     -1.894058  71 C  s         
+    71      1.640782   9 C  px               85      1.640782  10 C  px        
+
+ Vector  499  Occ=0.000000D+00  E= 1.240459D+00  Symmetry=b1g
+              MO Center= -4.8D-12, -4.5D-13, -6.5D-14, r^2= 3.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   339      2.023944  35 C  px              353     -2.023944  36 C  px        
+   511      2.023944  49 C  px              525     -2.023944  50 C  px        
+   307      1.711001  31 C  px              321     -1.711001  32 C  px        
+   543      1.711001  53 C  px              557     -1.711001  54 C  px        
+   232     -1.096931  24 C  s               246      1.096931  25 C  s         
+
+ Vector  500  Occ=0.000000D+00  E= 1.250373D+00  Symmetry=b3u
+              MO Center= -5.2D-12, -2.0D-11,  3.3D-13, r^2= 4.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   233      2.028607  24 C  px              247      2.028607  25 C  px        
+   617      2.028607  60 C  px              631      2.028607  61 C  px        
+   117      1.662287  14 C  px              131      1.662287  15 C  px        
+   733      1.662287  70 C  px              747      1.662287  71 C  px        
+   279      1.547987  29 C  px              293      1.547987  30 C  px        
+
+ Vector  501  Occ=0.000000D+00  E= 1.268159D+00  Symmetry=b2u
+              MO Center= -3.5D-11,  3.6D-12,  4.8D-13, r^2= 5.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   307      1.671152  31 C  px              321     -1.671152  32 C  px        
+   543     -1.671152  53 C  px              557      1.671152  54 C  px        
+   338      1.419416  35 C  s               352     -1.419416  36 C  s         
+   510      1.419416  49 C  s               524     -1.419416  50 C  s         
+   340      1.380020  35 C  py              354      1.380020  36 C  py        
+
+ Vector  502  Occ=0.000000D+00  E= 1.278223D+00  Symmetry=b3u
+              MO Center=  2.4D-12, -1.3D-11, -1.1D-13, r^2= 7.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    71      1.519461   9 C  px               85      1.519461  10 C  px        
+   779      1.519461  75 C  px              793      1.519461  76 C  px        
+    43     -1.253453   7 C  px               57     -1.253453   8 C  px        
+   807     -1.253453  77 C  px              821     -1.253453  78 C  px        
+   306     -1.205709  31 C  s               320     -1.205709  32 C  s         
+
+ Vector  503  Occ=0.000000D+00  E= 1.282220D+00  Symmetry=ag
+              MO Center=  1.4D-11, -2.9D-12,  2.6D-14, r^2= 8.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306     -1.837007  31 C  s               320     -1.837007  32 C  s         
+   542     -1.837007  53 C  s               556     -1.837007  54 C  s         
+    71      1.683515   9 C  px               85      1.683515  10 C  px        
+   779     -1.683515  75 C  px              793     -1.683515  76 C  px        
+   280      1.627828  29 C  py              294     -1.627828  30 C  py        
+
+ Vector  504  Occ=0.000000D+00  E= 1.288246D+00  Symmetry=b1g
+              MO Center=  8.7D-13, -7.2D-13, -2.2D-13, r^2= 4.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   425      2.622134  42 C  px              439     -2.622134  43 C  px        
+   396     -2.425526  39 C  py              410     -2.425526  40 C  py        
+   456      2.425526  45 C  py              470      2.425526  46 C  py        
+   308     -2.281066  31 C  py              322     -2.281066  32 C  py        
+   544      2.281066  53 C  py              558      2.281066  54 C  py        
+
+ Vector  505  Occ=0.000000D+00  E= 1.292723D+00  Symmetry=b2g
+              MO Center=  1.2D-07, -7.8D-09, -1.1D-09, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   399      0.253925  39 C  d -1            413     -0.253925  40 C  d -1      
+   459     -0.253925  45 C  d -1            473      0.253925  46 C  d -1      
+   431     -0.186733  42 C  d  1            445     -0.186733  43 C  d  1      
+   373      0.134190  37 N  d  1            387      0.134190  38 N  d  1      
+   489      0.134190  47 N  d  1            503      0.134190  48 N  d  1      
+
+ Vector  506  Occ=0.000000D+00  E= 1.294893D+00  Symmetry=b3u
+              MO Center=  7.5D-13, -6.5D-11,  8.1D-10, r^2= 7.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      1.173347   7 C  s                56      1.173347   8 C  s         
+   806     -1.173347  77 C  s               820     -1.173347  78 C  s         
+   307     -1.038471  31 C  px              321     -1.038471  32 C  px        
+   543     -1.038471  53 C  px              557     -1.038471  54 C  px        
+   279      1.017417  29 C  px              293      1.017417  30 C  px        
+
+ Vector  507  Occ=0.000000D+00  E= 1.295822D+00  Symmetry=ag
+              MO Center= -2.4D-11,  1.2D-12,  1.2D-12, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306     -1.529181  31 C  s               320     -1.529181  32 C  s         
+   542     -1.529181  53 C  s               556     -1.529181  54 C  s         
+   279      1.502057  29 C  px              293      1.502057  30 C  px        
+   571     -1.502057  55 C  px              585     -1.502057  56 C  px        
+    42      1.320822   7 C  s                56      1.320822   8 C  s         
+
+ Vector  508  Occ=0.000000D+00  E= 1.301217D+00  Symmetry=b2u
+              MO Center=  3.3D-13, -2.4D-12,  1.1D-13, r^2= 6.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   308      2.826500  31 C  py              322      2.826500  32 C  py        
+   544      2.826500  53 C  py              558      2.826500  54 C  py        
+    44      1.743349   7 C  py               58      1.743349   8 C  py        
+   340     -1.737281  35 C  py              354     -1.737281  36 C  py        
+   512     -1.737281  49 C  py              526     -1.737281  50 C  py        
+
+ Vector  509  Occ=0.000000D+00  E= 1.302360D+00  Symmetry=b1g
+              MO Center=  2.6D-12,  1.4D-12, -4.1D-13, r^2= 6.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   266      1.468654  28 N  py              600     -1.468654  57 N  py        
+   234      1.191645  24 C  py              248      1.191645  25 C  py        
+   618     -1.191645  60 C  py              632     -1.191645  61 C  py        
+   306      1.067328  31 C  s               320     -1.067328  32 C  s         
+   542     -1.067328  53 C  s               556      1.067328  54 C  s         
+
+ Vector  510  Occ=0.000000D+00  E= 1.303920D+00  Symmetry=b2u
+              MO Center= -5.5D-11,  1.0D-11,  2.8D-13, r^2= 6.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   308      2.298924  31 C  py              322      2.298924  32 C  py        
+   544      2.298924  53 C  py              558      2.298924  54 C  py        
+   278      1.458494  29 C  s               292     -1.458494  30 C  s         
+   570      1.458494  55 C  s               584     -1.458494  56 C  s         
+   306     -1.440326  31 C  s               320      1.440326  32 C  s         
+
+ Vector  511  Occ=0.000000D+00  E= 1.306292D+00  Symmetry=b1g
+              MO Center=  3.0D-12,  2.7D-12, -6.9D-14, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   308      2.843504  31 C  py              322      2.843504  32 C  py        
+   544     -2.843504  53 C  py              558     -2.843504  54 C  py        
+    44      1.598275   7 C  py               58      1.598275   8 C  py        
+   808     -1.598275  77 C  py              822     -1.598275  78 C  py        
+   117     -1.410676  14 C  px              131      1.410676  15 C  px        
+
+ Vector  512  Occ=0.000000D+00  E= 1.312338D+00  Symmetry=b1u
+              MO Center= -1.0D-07, -1.8D-10, -4.5D-12, r^2= 2.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   373     -0.183648  37 N  d  1            387     -0.183648  38 N  d  1      
+   489      0.183648  47 N  d  1            503      0.183648  48 N  d  1      
+   343      0.176516  35 C  d -1            357     -0.176516  36 C  d -1      
+   515      0.176516  49 C  d -1            529     -0.176516  50 C  d -1      
+   399     -0.155893  39 C  d -1            413      0.155893  40 C  d -1      
+
+ Vector  513  Occ=0.000000D+00  E= 1.315367D+00  Symmetry=ag
+              MO Center=  1.3D-12,  5.7D-12,  1.5D-12, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   279      1.568659  29 C  px              293      1.568659  30 C  px        
+   571     -1.568659  55 C  px              585     -1.568659  56 C  px        
+   306     -1.194994  31 C  s               320     -1.194994  32 C  s         
+   542     -1.194994  53 C  s               556     -1.194994  54 C  s         
+   233      1.062597  24 C  px              247      1.062597  25 C  px        
+
+ Vector  514  Occ=0.000000D+00  E= 1.321102D+00  Symmetry=b3u
+              MO Center=  8.3D-12, -8.6D-11, -7.5D-11, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   307      1.280704  31 C  px              321      1.280704  32 C  px        
+   543      1.280704  53 C  px              557      1.280704  54 C  px        
+   279     -1.223616  29 C  px              293     -1.223616  30 C  px        
+   571     -1.223616  55 C  px              585     -1.223616  56 C  px        
+   232     -1.203818  24 C  s               246     -1.203818  25 C  s         
+
+ Vector  515  Occ=0.000000D+00  E= 1.322917D+00  Symmetry=b2u
+              MO Center=  2.0D-11,  2.2D-11,  1.5D-13, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      1.752774   7 C  py               58      1.752774   8 C  py        
+   808      1.752774  77 C  py              822      1.752774  78 C  py        
+   117     -1.155380  14 C  px              131      1.155380  15 C  px        
+   733      1.155380  70 C  px              747     -1.155380  71 C  px        
+    72      1.125289   9 C  py               86      1.125289  10 C  py        
+
+ Vector  516  Occ=0.000000D+00  E= 1.324002D+00  Symmetry=b1g
+              MO Center=  5.7D-13,  7.8D-13, -1.4D-13, r^2= 9.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      1.507028   7 C  py               58      1.507028   8 C  py        
+   808     -1.507028  77 C  py              822     -1.507028  78 C  py        
+   116      1.024745  14 C  s               130     -1.024745  15 C  s         
+   732     -1.024745  70 C  s               746      1.024745  71 C  s         
+    72      0.993680   9 C  py               86      0.993680  10 C  py        
+
+ Vector  517  Occ=0.000000D+00  E= 1.331923D+00  Symmetry=ag
+              MO Center=  1.0D-12,  4.9D-12,  2.4D-13, r^2= 5.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   307      1.499803  31 C  px              321      1.499803  32 C  px        
+   543     -1.499803  53 C  px              557     -1.499803  54 C  px        
+   339      1.428873  35 C  px              353      1.428873  36 C  px        
+   511     -1.428873  49 C  px              525     -1.428873  50 C  px        
+   232     -1.112106  24 C  s               246     -1.112106  25 C  s         
+
+ Vector  518  Occ=0.000000D+00  E= 1.332019D+00  Symmetry=b1u
+              MO Center= -3.0D-09,  1.8D-13,  2.2D-13, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   123      0.145137  14 C  d  1            137      0.145137  15 C  d  1      
+   739     -0.145137  70 C  d  1            753     -0.145137  71 C  d  1      
+    47      0.136935   7 C  d -1             61     -0.136935   8 C  d -1      
+   811      0.136935  77 C  d -1            825     -0.136935  78 C  d -1      
+   343     -0.123778  35 C  d -1            357      0.123778  36 C  d -1      
+
+ Vector  519  Occ=0.000000D+00  E= 1.332871D+00  Symmetry=b2g
+              MO Center= -1.8D-09, -1.6D-09, -6.7D-12, r^2= 7.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   123      0.159724  14 C  d  1            137      0.159724  15 C  d  1      
+   739      0.159724  70 C  d  1            753      0.159724  71 C  d  1      
+    47      0.151546   7 C  d -1             61     -0.151546   8 C  d -1      
+   811     -0.151546  77 C  d -1            825      0.151546  78 C  d -1      
+    75     -0.122430   9 C  d -1             89      0.122430  10 C  d -1      
+
+ Vector  520  Occ=0.000000D+00  E= 1.342599D+00  Symmetry=b1g
+              MO Center= -6.1D-12, -2.2D-12, -2.2D-14, r^2= 2.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   425      4.175300  42 C  px              439     -4.175300  43 C  px        
+   395      3.760477  39 C  px              409     -3.760477  40 C  px        
+   455      3.760477  45 C  px              469     -3.760477  46 C  px        
+   396     -3.712966  39 C  py              410     -3.712966  40 C  py        
+   456      3.712966  45 C  py              470      3.712966  46 C  py        
+
+ Vector  521  Occ=0.000000D+00  E= 1.345415D+00  Symmetry=b3g
+              MO Center= -3.3D-13,  1.9D-10,  2.5D-14, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   239      0.166563  24 C  d  1            253     -0.166563  25 C  d  1      
+   623     -0.166563  60 C  d  1            637      0.166563  61 C  d  1      
+   123     -0.143353  14 C  d  1            137      0.143353  15 C  d  1      
+   739      0.143353  70 C  d  1            753     -0.143353  71 C  d  1      
+   285     -0.140746  29 C  d  1            299      0.140746  30 C  d  1      
+
+ Vector  522  Occ=0.000000D+00  E= 1.345416D+00  Symmetry=au
+              MO Center=  1.1D-13,  8.8D-09,  2.8D-13, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   239      0.166667  24 C  d  1            253     -0.166667  25 C  d  1      
+   623      0.166667  60 C  d  1            637     -0.166667  61 C  d  1      
+   123     -0.143366  14 C  d  1            137      0.143366  15 C  d  1      
+   739     -0.143366  70 C  d  1            753      0.143366  71 C  d  1      
+   285     -0.140557  29 C  d  1            299      0.140557  30 C  d  1      
+
+ Vector  523  Occ=0.000000D+00  E= 1.352488D+00  Symmetry=b1u
+              MO Center= -4.3D-09, -4.3D-10, -1.2D-12, r^2= 5.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   283      0.136781  29 C  d -1            297     -0.136781  30 C  d -1      
+   575      0.136781  55 C  d -1            589     -0.136781  56 C  d -1      
+   311     -0.123992  31 C  d -1            325      0.123992  32 C  d -1      
+   547     -0.123992  53 C  d -1            561      0.123992  54 C  d -1      
+    47      0.122298   7 C  d -1             61     -0.122298   8 C  d -1      
+
+ Vector  524  Occ=0.000000D+00  E= 1.352666D+00  Symmetry=b2u
+              MO Center=  8.2D-12, -4.7D-12, -8.4D-14, r^2= 3.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   395      3.268441  39 C  px              409     -3.268441  40 C  px        
+   455     -3.268441  45 C  px              469      3.268441  46 C  px        
+   424     -3.090154  42 C  s               438      3.090154  43 C  s         
+   340     -2.431891  35 C  py              354     -2.431891  36 C  py        
+   512     -2.431891  49 C  py              526     -2.431891  50 C  py        
+
+ Vector  525  Occ=0.000000D+00  E= 1.356106D+00  Symmetry=b2g
+              MO Center= -7.2D-09, -4.2D-10, -5.1D-12, r^2= 4.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   283      0.135644  29 C  d -1            297     -0.135644  30 C  d -1      
+   575     -0.135644  55 C  d -1            589      0.135644  56 C  d -1      
+   343      0.125782  35 C  d -1            357     -0.125782  36 C  d -1      
+   515     -0.125782  49 C  d -1            529      0.125782  50 C  d -1      
+   239      0.124581  24 C  d  1            253      0.124581  25 C  d  1      
+
+ Vector  526  Occ=0.000000D+00  E= 1.359602D+00  Symmetry=b2u
+              MO Center=  4.3D-11, -8.8D-13,  5.2D-14, r^2= 2.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396      3.306882  39 C  py              410      3.306882  40 C  py        
+   456      3.306882  45 C  py              470      3.306882  46 C  py        
+   424      2.690395  42 C  s               438     -2.690395  43 C  s         
+   338      2.097670  35 C  s               352     -2.097670  36 C  s         
+   510      2.097670  49 C  s               524     -2.097670  50 C  s         
+
+ Vector  527  Occ=0.000000D+00  E= 1.362088D+00  Symmetry=b2g
+              MO Center= -7.2D-10, -2.3D-09, -1.9D-10, r^2= 8.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   401      0.259889  39 C  d  1            415      0.259889  40 C  d  1      
+   461      0.259889  45 C  d  1            475      0.259889  46 C  d  1      
+   431     -0.254982  42 C  d  1            445     -0.254982  43 C  d  1      
+   343      0.172294  35 C  d -1            357     -0.172294  36 C  d -1      
+   515     -0.172294  49 C  d -1            529      0.172294  50 C  d -1      
+
+ Vector  528  Occ=0.000000D+00  E= 1.386032D+00  Symmetry=b3u
+              MO Center=  1.3D-11, -3.9D-11,  1.6D-10, r^2= 4.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    99      1.252082  11 N  px              765      1.252082  74 N  px        
+   178      1.120268  20 N  py              192     -1.120268  21 N  py        
+   674     -1.120268  64 N  py              688      1.120268  65 N  py        
+   168     -1.039181  18 H  s               170     -1.039181  19 H  s         
+   696      1.039181  66 H  s               698      1.039181  67 H  s         
+
+ Vector  529  Occ=0.000000D+00  E= 1.388459D+00  Symmetry=au
+              MO Center= -4.1D-07,  4.4D-09, -4.9D-12, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   183     -0.170084  20 N  d  1            197      0.170084  21 N  d  1      
+   679     -0.170084  64 N  d  1            693      0.170084  65 N  d  1      
+   123      0.161319  14 C  d  1            137     -0.161319  15 C  d  1      
+   739      0.161319  70 C  d  1            753     -0.161319  71 C  d  1      
+   239      0.132360  24 C  d  1            253     -0.132360  25 C  d  1      
+
+ Vector  530  Occ=0.000000D+00  E= 1.388466D+00  Symmetry=b3g
+              MO Center=  4.1D-07,  3.4D-10, -5.4D-12, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   183     -0.170072  20 N  d  1            197      0.170072  21 N  d  1      
+   679      0.170072  64 N  d  1            693     -0.170072  65 N  d  1      
+   123      0.161312  14 C  d  1            137     -0.161312  15 C  d  1      
+   739     -0.161312  70 C  d  1            753      0.161312  71 C  d  1      
+   239      0.132385  24 C  d  1            253     -0.132385  25 C  d  1      
+
+ Vector  531  Occ=0.000000D+00  E= 1.391204D+00  Symmetry=ag
+              MO Center=  1.5D-12,  1.3D-14,  5.3D-13, r^2= 5.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    99      1.268045  11 N  px              765     -1.268045  74 N  px        
+   178      1.144796  20 N  py              192     -1.144796  21 N  py        
+   674      1.144796  64 N  py              688     -1.144796  65 N  py        
+   265     -1.088871  28 N  px              599      1.088871  57 N  px        
+   168     -1.053900  18 H  s               170     -1.053900  19 H  s         
+
+ Vector  532  Occ=0.000000D+00  E= 1.405431D+00  Symmetry=b1g
+              MO Center=  7.2D-12, -3.5D-12,  7.7D-13, r^2= 8.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      3.247478   7 C  py               58      3.247478   8 C  py        
+   808     -3.247478  77 C  py              822     -3.247478  78 C  py        
+   117     -2.803168  14 C  px              131      2.803168  15 C  px        
+   733     -2.803168  70 C  px              747      2.803168  71 C  px        
+   233     -2.301117  24 C  px              247      2.301117  25 C  px        
+
+ Vector  533  Occ=0.000000D+00  E= 1.408011D+00  Symmetry=b2u
+              MO Center=  5.3D-11, -4.4D-12,  2.7D-12, r^2= 7.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      3.493042   7 C  py               58      3.493042   8 C  py        
+   808      3.493042  77 C  py              822      3.493042  78 C  py        
+   117     -3.067283  14 C  px              131      3.067283  15 C  px        
+   733      3.067283  70 C  px              747     -3.067283  71 C  px        
+   233     -2.744089  24 C  px              247      2.744089  25 C  px        
+
+ Vector  534  Occ=0.000000D+00  E= 1.408060D+00  Symmetry=b3u
+              MO Center= -9.5D-12,  8.6D-12, -2.3D-11, r^2= 4.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338      1.994978  35 C  s               352      1.994978  36 C  s         
+   510     -1.994978  49 C  s               524     -1.994978  50 C  s         
+   367      1.812376  37 N  px              381      1.812376  38 N  px        
+   483      1.812376  47 N  px              497      1.812376  48 N  px        
+   340     -1.413329  35 C  py              354      1.413329  36 C  py        
+
+ Vector  535  Occ=0.000000D+00  E= 1.414257D+00  Symmetry=b1g
+              MO Center=  9.2D-12,  9.3D-12,  1.3D-12, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   308      3.453430  31 C  py              322      3.453430  32 C  py        
+   544     -3.453430  53 C  py              558     -3.453430  54 C  py        
+   340     -2.650046  35 C  py              354     -2.650046  36 C  py        
+   512      2.650046  49 C  py              526      2.650046  50 C  py        
+   266      2.389358  28 N  py              600     -2.389358  57 N  py        
+
+ Vector  536  Occ=0.000000D+00  E= 1.420428D+00  Symmetry=b1u
+              MO Center= -1.4D-08, -2.0D-10, -2.0D-12, r^2= 6.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   267      0.167460  28 N  pz              601      0.167460  57 N  pz        
+   309     -0.152387  31 C  pz              323     -0.152387  32 C  pz        
+   545     -0.152387  53 C  pz              559     -0.152387  54 C  pz        
+   345      0.148455  35 C  d  1            359      0.148455  36 C  d  1      
+   517     -0.148455  49 C  d  1            531     -0.148455  50 C  d  1      
+
+ Vector  537  Occ=0.000000D+00  E= 1.420453D+00  Symmetry=b2u
+              MO Center=  1.2D-11,  7.0D-12, -2.9D-13, r^2= 6.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   340     -3.193287  35 C  py              354     -3.193287  36 C  py        
+   512     -3.193287  49 C  py              526     -3.193287  50 C  py        
+   308      3.098851  31 C  py              322      3.098851  32 C  py        
+   544      3.098851  53 C  py              558      3.098851  54 C  py        
+   266      2.173890  28 N  py              600      2.173890  57 N  py        
+
+ Vector  538  Occ=0.000000D+00  E= 1.421801D+00  Symmetry=b2g
+              MO Center=  1.8D-08, -1.2D-10, -6.7D-13, r^2= 6.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   267      0.154178  28 N  pz              601     -0.154178  57 N  pz        
+   345      0.149337  35 C  d  1            359      0.149337  36 C  d  1      
+   517      0.149337  49 C  d  1            531      0.149337  50 C  d  1      
+   313     -0.143442  31 C  d  1            327     -0.143442  32 C  d  1      
+   549     -0.143442  53 C  d  1            563     -0.143442  54 C  d  1      
+
+ Vector  539  Occ=0.000000D+00  E= 1.429906D+00  Symmetry=b3g
+              MO Center=  8.9D-09,  3.8D-10,  2.3D-13, r^2= 1.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   341      0.245698  35 C  pz              355     -0.245698  36 C  pz        
+   513      0.245698  49 C  pz              527     -0.245698  50 C  pz        
+   313      0.244411  31 C  d  1            327     -0.244411  32 C  d  1      
+   549     -0.244411  53 C  d  1            563      0.244411  54 C  d  1      
+   345     -0.229000  35 C  d  1            359      0.229000  36 C  d  1      
+
+ Vector  540  Occ=0.000000D+00  E= 1.433960D+00  Symmetry=ag
+              MO Center=  7.3D-12, -1.5D-13,  2.1D-12, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   117     -2.150623  14 C  px              131     -2.150623  15 C  px        
+   733      2.150623  70 C  px              747      2.150623  71 C  px        
+   233     -2.114544  24 C  px              247     -2.114544  25 C  px        
+   617      2.114544  60 C  px              631      2.114544  61 C  px        
+   280     -2.029070  29 C  py              294      2.029070  30 C  py        
+
+ Vector  541  Occ=0.000000D+00  E= 1.435149D+00  Symmetry=au
+              MO Center= -8.9D-09,  4.6D-10, -1.0D-13, r^2= 1.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   341      0.300568  35 C  pz              355     -0.300568  36 C  pz        
+   513     -0.300568  49 C  pz              527      0.300568  50 C  pz        
+   313      0.246294  31 C  d  1            327     -0.246294  32 C  d  1      
+   549      0.246294  53 C  d  1            563     -0.246294  54 C  d  1      
+   345     -0.235681  35 C  d  1            359      0.235681  36 C  d  1      
+
+ Vector  542  Occ=0.000000D+00  E= 1.435330D+00  Symmetry=b3u
+              MO Center=  1.1D-12, -6.5D-13,  1.6D-10, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   233      2.357494  24 C  px              247      2.357494  25 C  px        
+   617      2.357494  60 C  px              631      2.357494  61 C  px        
+   306     -2.014334  31 C  s               320     -2.014334  32 C  s         
+   542      2.014334  53 C  s               556      2.014334  54 C  s         
+   280      1.710487  29 C  py              294     -1.710487  30 C  py        
+
+ Vector  543  Occ=0.000000D+00  E= 1.442771D+00  Symmetry=ag
+              MO Center=  5.6D-12,  2.6D-12,  2.7D-13, r^2= 5.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338     -2.197847  35 C  s               352     -2.197847  36 C  s         
+   510     -2.197847  49 C  s               524     -2.197847  50 C  s         
+   278      2.079196  29 C  s               292      2.079196  30 C  s         
+   570      2.079196  55 C  s               584      2.079196  56 C  s         
+   307      1.777615  31 C  px              321      1.777615  32 C  px        
+
+ Vector  544  Occ=0.000000D+00  E= 1.461393D+00  Symmetry=b3g
+              MO Center=  3.7D-11,  1.2D-11,  2.1D-14, r^2= 8.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   121      0.219749  14 C  d -1            135      0.219749  15 C  d -1      
+   737      0.219749  70 C  d -1            751      0.219749  71 C  d -1      
+   151     -0.176424  16 C  d  1            165      0.176424  17 C  d  1      
+   711      0.176424  68 C  d  1            725     -0.176424  69 C  d  1      
+   211      0.163109  22 C  d  1            225     -0.163109  23 C  d  1      
+
+ Vector  545  Occ=0.000000D+00  E= 1.461411D+00  Symmetry=au
+              MO Center=  4.7D-11, -1.8D-10,  1.2D-13, r^2= 8.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   121      0.219627  14 C  d -1            135      0.219627  15 C  d -1      
+   737     -0.219627  70 C  d -1            751     -0.219627  71 C  d -1      
+   151     -0.176138  16 C  d  1            165      0.176138  17 C  d  1      
+   711     -0.176138  68 C  d  1            725      0.176138  69 C  d  1      
+   211      0.162790  22 C  d  1            225     -0.162790  23 C  d  1      
+
+ Vector  546  Occ=0.000000D+00  E= 1.463016D+00  Symmetry=au
+              MO Center= -7.5D-09, -1.7D-08, -9.4D-11, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   431      0.306044  42 C  d  1            445     -0.306044  43 C  d  1      
+   401     -0.272413  39 C  d  1            415      0.272413  40 C  d  1      
+   461     -0.272413  45 C  d  1            475      0.272413  46 C  d  1      
+   371     -0.184980  37 N  d -1            385     -0.184980  38 N  d -1      
+   487      0.184980  47 N  d -1            501      0.184980  48 N  d -1      
+
+ Vector  547  Occ=0.000000D+00  E= 1.464619D+00  Symmetry=b1u
+              MO Center=  1.9D-08, -2.0D-09, -6.6D-13, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   237      0.230173  24 C  d -1            251     -0.230173  25 C  d -1      
+   621      0.230173  60 C  d -1            635     -0.230173  61 C  d -1      
+   183     -0.204580  20 N  d  1            197     -0.204580  21 N  d  1      
+   679      0.204580  64 N  d  1            693      0.204580  65 N  d  1      
+   121     -0.160745  14 C  d -1            135      0.160745  15 C  d -1      
+
+ Vector  548  Occ=0.000000D+00  E= 1.465202D+00  Symmetry=b2g
+              MO Center= -1.9D-08,  1.3D-08,  1.2D-11, r^2= 6.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   237      0.229105  24 C  d -1            251     -0.229105  25 C  d -1      
+   621     -0.229105  60 C  d -1            635      0.229105  61 C  d -1      
+   183     -0.203519  20 N  d  1            197     -0.203519  21 N  d  1      
+   679     -0.203519  64 N  d  1            693     -0.203519  65 N  d  1      
+   121     -0.177189  14 C  d -1            135      0.177189  15 C  d -1      
+
+ Vector  549  Occ=0.000000D+00  E= 1.465284D+00  Symmetry=b1g
+              MO Center= -3.6D-15, -3.6D-12,  2.1D-12, r^2= 7.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    43      1.767675   7 C  px               57     -1.767675   8 C  px        
+   807      1.767675  77 C  px              821     -1.767675  78 C  px        
+    71     -1.498746   9 C  px               85      1.498746  10 C  px        
+   779     -1.498746  75 C  px              793      1.498746  76 C  px        
+   234     -1.491166  24 C  py              248     -1.491166  25 C  py        
+
+ Vector  550  Occ=0.000000D+00  E= 1.465900D+00  Symmetry=b2u
+              MO Center= -1.7D-11, -3.1D-13, -6.3D-14, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    43      1.708154   7 C  px               57     -1.708154   8 C  px        
+   807     -1.708154  77 C  px              821      1.708154  78 C  px        
+   234     -1.512164  24 C  py              248     -1.512164  25 C  py        
+   618     -1.512164  60 C  py              632     -1.512164  61 C  py        
+    71     -1.469949   9 C  px               85      1.469949  10 C  px        
+
+ Vector  551  Occ=0.000000D+00  E= 1.468324D+00  Symmetry=b3g
+              MO Center= -3.8D-07,  1.7D-09,  4.3D-12, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   237      0.249193  24 C  d -1            251      0.249193  25 C  d -1      
+   621      0.249193  60 C  d -1            635      0.249193  61 C  d -1      
+   209     -0.167022  22 C  d -1            223     -0.167022  23 C  d -1      
+   649     -0.167022  62 C  d -1            663     -0.167022  63 C  d -1      
+   119      0.165573  14 C  pz              133     -0.165573  15 C  pz        
+
+ Vector  552  Occ=0.000000D+00  E= 1.468423D+00  Symmetry=b3u
+              MO Center=  7.7D-12,  1.9D-12,  4.8D-11, r^2= 4.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   339      2.734696  35 C  px              353      2.734696  36 C  px        
+   511      2.734696  49 C  px              525      2.734696  50 C  px        
+   308      2.461467  31 C  py              322     -2.461467  32 C  py        
+   544     -2.461467  53 C  py              558      2.461467  54 C  py        
+   278      2.395092  29 C  s               292      2.395092  30 C  s         
+
+ Vector  553  Occ=0.000000D+00  E= 1.468438D+00  Symmetry=au
+              MO Center=  4.0D-07,  2.2D-09,  1.0D-13, r^2= 6.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   237      0.246097  24 C  d -1            251      0.246097  25 C  d -1      
+   621     -0.246097  60 C  d -1            635     -0.246097  61 C  d -1      
+   209     -0.164754  22 C  d -1            223     -0.164754  23 C  d -1      
+   649      0.164754  62 C  d -1            663      0.164754  63 C  d -1      
+   119      0.163208  14 C  pz              133     -0.163208  15 C  pz        
+
+ Vector  554  Occ=0.000000D+00  E= 1.470583D+00  Symmetry=b1u
+              MO Center=  1.6D-07,  6.6D-11,  1.1D-11, r^2= 7.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   267      0.173208  28 N  pz              601      0.173208  57 N  pz        
+   309     -0.149532  31 C  pz              323     -0.149532  32 C  pz        
+   545     -0.149532  53 C  pz              559     -0.149532  54 C  pz        
+   211      0.138514  22 C  d  1            225      0.138514  23 C  d  1      
+   651     -0.138514  62 C  d  1            665     -0.138514  63 C  d  1      
+
+ Vector  555  Occ=0.000000D+00  E= 1.471442D+00  Symmetry=b2g
+              MO Center= -1.6D-07,  7.6D-10,  6.1D-12, r^2= 7.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   267      0.186303  28 N  pz              601     -0.186303  57 N  pz        
+   309     -0.159463  31 C  pz              323     -0.159463  32 C  pz        
+   545      0.159463  53 C  pz              559      0.159463  54 C  pz        
+   211      0.145154  22 C  d  1            225      0.145154  23 C  d  1      
+   651      0.145154  62 C  d  1            665      0.145154  63 C  d  1      
+
+ Vector  556  Occ=0.000000D+00  E= 1.477572D+00  Symmetry=b3u
+              MO Center=  2.7D-11,  1.6D-13,  5.8D-11, r^2= 5.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306      2.544007  31 C  s               320      2.544007  32 C  s         
+   542     -2.544007  53 C  s               556     -2.544007  54 C  s         
+   338     -1.890155  35 C  s               352     -1.890155  36 C  s         
+   510      1.890155  49 C  s               524      1.890155  50 C  s         
+   394      1.568737  39 C  s               408      1.568737  40 C  s         
+
+ Vector  557  Occ=0.000000D+00  E= 1.479644D+00  Symmetry=ag
+              MO Center=  9.3D-12,  2.3D-12, -6.4D-12, r^2= 4.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306      1.714592  31 C  s               320      1.714592  32 C  s         
+   542      1.714592  53 C  s               556      1.714592  54 C  s         
+   338     -1.682403  35 C  s               352     -1.682403  36 C  s         
+   510     -1.682403  49 C  s               524     -1.682403  50 C  s         
+   426      1.643731  42 C  py              440     -1.643731  43 C  py        
+
+ Vector  558  Occ=0.000000D+00  E= 1.484366D+00  Symmetry=b1u
+              MO Center= -4.4D-10,  4.9D-10,  1.0D-13, r^2= 9.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   101      0.211111  11 N  pz              767      0.211111  74 N  pz        
+   151     -0.184014  16 C  d  1            165     -0.184014  17 C  d  1      
+   711      0.184014  68 C  d  1            725      0.184014  69 C  d  1      
+    45     -0.178403   7 C  pz               59     -0.178403   8 C  pz        
+   809     -0.178403  77 C  pz              823     -0.178403  78 C  pz        
+
+ Vector  559  Occ=0.000000D+00  E= 1.484500D+00  Symmetry=b2g
+              MO Center= -2.2D-10,  8.6D-10,  9.7D-14, r^2= 9.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   101      0.209933  11 N  pz              767     -0.209933  74 N  pz        
+   151     -0.187966  16 C  d  1            165     -0.187966  17 C  d  1      
+   711     -0.187966  68 C  d  1            725     -0.187966  69 C  d  1      
+    45     -0.177321   7 C  pz               59     -0.177321   8 C  pz        
+   809      0.177321  77 C  pz              823      0.177321  78 C  pz        
+
+ Vector  560  Occ=0.000000D+00  E= 1.490831D+00  Symmetry=b3g
+              MO Center= -8.6D-10, -9.2D-11, -9.1D-15, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      0.271369   7 C  d  1             63     -0.271369   8 C  d  1      
+   813     -0.271369  77 C  d  1            827      0.271369  78 C  d  1      
+   103      0.236313  11 N  d -1            769      0.236313  74 N  d -1      
+    17     -0.190261   3 C  d  1             31      0.190261   4 C  d  1      
+   845      0.190261  81 C  d  1            859     -0.190261  82 C  d  1      
+
+ Vector  561  Occ=0.000000D+00  E= 1.490835D+00  Symmetry=au
+              MO Center= -3.3D-11, -1.6D-10, -2.2D-14, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      0.271513   7 C  d  1             63     -0.271513   8 C  d  1      
+   813      0.271513  77 C  d  1            827     -0.271513  78 C  d  1      
+   103      0.236356  11 N  d -1            769     -0.236356  74 N  d -1      
+    17     -0.190384   3 C  d  1             31      0.190384   4 C  d  1      
+   845     -0.190384  81 C  d  1            859      0.190384  82 C  d  1      
+
+ Vector  562  Occ=0.000000D+00  E= 1.498885D+00  Symmetry=b3g
+              MO Center= -1.1D-08,  1.5D-09,  3.8D-14, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   429      0.356910  42 C  d -1            443      0.356910  43 C  d -1      
+   401     -0.256698  39 C  d  1            415      0.256698  40 C  d  1      
+   461      0.256698  45 C  d  1            475     -0.256698  46 C  d  1      
+   371     -0.197777  37 N  d -1            385     -0.197777  38 N  d -1      
+   487     -0.197777  47 N  d -1            501     -0.197777  48 N  d -1      
+
+ Vector  563  Occ=0.000000D+00  E= 1.499378D+00  Symmetry=b1u
+              MO Center=  2.1D-09, -1.5D-09,  4.6D-13, r^2= 9.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   429      0.319593  42 C  d -1            443     -0.319593  43 C  d -1      
+   401     -0.252564  39 C  d  1            415     -0.252564  40 C  d  1      
+   461      0.252564  45 C  d  1            475      0.252564  46 C  d  1      
+   343      0.196082  35 C  d -1            357     -0.196082  36 C  d -1      
+   515      0.196082  49 C  d -1            529     -0.196082  50 C  d -1      
+
+ Vector  564  Occ=0.000000D+00  E= 1.511814D+00  Symmetry=b1u
+              MO Center=  5.4D-07, -5.1D-10, -1.0D-12, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.311517   3 C  d -1             29     -0.311517   4 C  d -1      
+   843      0.311517  81 C  d -1            857     -0.311517  82 C  d -1      
+   105      0.163799  11 N  d  1            771     -0.163799  74 N  d  1      
+    47      0.120436   7 C  d -1             61     -0.120436   8 C  d -1      
+   811      0.120436  77 C  d -1            825     -0.120436  78 C  d -1      
+
+ Vector  565  Occ=0.000000D+00  E= 1.511859D+00  Symmetry=b2g
+              MO Center= -5.4D-07, -4.0D-10, -1.2D-12, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.311039   3 C  d -1             29     -0.311039   4 C  d -1      
+   843     -0.311039  81 C  d -1            857      0.311039  82 C  d -1      
+   105      0.163484  11 N  d  1            771      0.163484  74 N  d  1      
+    47      0.120300   7 C  d -1             61     -0.120300   8 C  d -1      
+   811     -0.120300  77 C  d -1            825      0.120300  78 C  d -1      
+
+ Vector  566  Occ=0.000000D+00  E= 1.521260D+00  Symmetry=au
+              MO Center= -5.7D-08, -6.8D-11, -4.8D-12, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   269      0.180513  28 N  d -1            603     -0.180513  57 N  d -1      
+   311     -0.169783  31 C  d -1            325     -0.169783  32 C  d -1      
+   547      0.169783  53 C  d -1            561      0.169783  54 C  d -1      
+    75      0.158381   9 C  d -1             89      0.158381  10 C  d -1      
+   783     -0.158381  75 C  d -1            797     -0.158381  76 C  d -1      
+
+ Vector  567  Occ=0.000000D+00  E= 1.521351D+00  Symmetry=b3g
+              MO Center=  5.7D-08,  7.7D-11, -3.6D-12, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   269      0.178331  28 N  d -1            603      0.178331  57 N  d -1      
+   311     -0.169134  31 C  d -1            325     -0.169134  32 C  d -1      
+   547     -0.169134  53 C  d -1            561     -0.169134  54 C  d -1      
+    75      0.158166   9 C  d -1             89      0.158166  10 C  d -1      
+   783      0.158166  75 C  d -1            797      0.158166  76 C  d -1      
+
+ Vector  568  Occ=0.000000D+00  E= 1.539966D+00  Symmetry=b1g
+              MO Center=  5.3D-12,  2.8D-13,  8.7D-12, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   168      1.862943  18 H  s               170     -1.862943  19 H  s         
+   696     -1.862943  66 H  s               698      1.862943  67 H  s         
+   178     -1.646969  20 N  py              192     -1.646969  21 N  py        
+   674      1.646969  64 N  py              688      1.646969  65 N  py        
+   176      1.327393  20 N  s               190     -1.327393  21 N  s         
+
+ Vector  569  Occ=0.000000D+00  E= 1.540525D+00  Symmetry=b2u
+              MO Center=  1.1D-12,  2.7D-12,  5.3D-12, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   168      1.961075  18 H  s               170     -1.961075  19 H  s         
+   696      1.961075  66 H  s               698     -1.961075  67 H  s         
+   178     -1.784173  20 N  py              192     -1.784173  21 N  py        
+   674     -1.784173  64 N  py              688     -1.784173  65 N  py        
+   176      1.378959  20 N  s               190     -1.378959  21 N  s         
+
+ Vector  570  Occ=0.000000D+00  E= 1.542607D+00  Symmetry=b3u
+              MO Center=  3.1D-12,  4.5D-12, -9.4D-12, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      2.801929  29 C  s               292      2.801929  30 C  s         
+   570     -2.801929  55 C  s               584     -2.801929  56 C  s         
+   232     -1.895272  24 C  s               246     -1.895272  25 C  s         
+   616      1.895272  60 C  s               630      1.895272  61 C  s         
+    70      1.657255   9 C  s                84      1.657255  10 C  s         
+
+ Vector  571  Occ=0.000000D+00  E= 1.543615D+00  Symmetry=b2g
+              MO Center= -1.5D-09, -2.0D-10, -2.2D-12, r^2= 2.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   343      0.240311  35 C  d -1            357     -0.240311  36 C  d -1      
+   515     -0.240311  49 C  d -1            529      0.240311  50 C  d -1      
+   271     -0.170208  28 N  d  1            605     -0.170208  57 N  d  1      
+   399      0.166487  39 C  d -1            413     -0.166487  40 C  d -1      
+   459     -0.166487  45 C  d -1            473      0.166487  46 C  d -1      
+
+ Vector  572  Occ=0.000000D+00  E= 1.543938D+00  Symmetry=ag
+              MO Center= -2.1D-11,  2.3D-12, -1.3D-12, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      2.206419  29 C  s               292      2.206419  30 C  s         
+   570      2.206419  55 C  s               584      2.206419  56 C  s         
+    70      1.872521   9 C  s                84      1.872521  10 C  s         
+   778      1.872521  75 C  s               792      1.872521  76 C  s         
+   232     -1.659618  24 C  s               246     -1.659618  25 C  s         
+
+ Vector  573  Occ=0.000000D+00  E= 1.554036D+00  Symmetry=b1g
+              MO Center= -3.2D-12, -1.8D-12, -2.9D-12, r^2= 3.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   395      2.924809  39 C  px              409     -2.924809  40 C  px        
+   455      2.924809  45 C  px              469     -2.924809  46 C  px        
+   278      2.647528  29 C  s               292     -2.647528  30 C  s         
+   570     -2.647528  55 C  s               584      2.647528  56 C  s         
+   394      1.878908  39 C  s               408     -1.878908  40 C  s         
+
+ Vector  574  Occ=0.000000D+00  E= 1.555033D+00  Symmetry=b1u
+              MO Center= -1.9D-09,  2.5D-10, -6.0D-13, r^2= 3.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   271      0.277385  28 N  d  1            605     -0.277385  57 N  d  1      
+   311     -0.180836  31 C  d -1            325      0.180836  32 C  d -1      
+   547     -0.180836  53 C  d -1            561      0.180836  54 C  d -1      
+   399     -0.176810  39 C  d -1            413      0.176810  40 C  d -1      
+   459     -0.176810  45 C  d -1            473      0.176810  46 C  d -1      
+
+ Vector  575  Occ=0.000000D+00  E= 1.571069D+00  Symmetry=b2g
+              MO Center=  8.8D-10, -1.8D-10,  4.4D-13, r^2= 3.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   271      0.262347  28 N  d  1            605      0.262347  57 N  d  1      
+   371     -0.168404  37 N  d -1            385      0.168404  38 N  d -1      
+   487      0.168404  47 N  d -1            501     -0.168404  48 N  d -1      
+   311     -0.163330  31 C  d -1            325      0.163330  32 C  d -1      
+   547      0.163330  53 C  d -1            561     -0.163330  54 C  d -1      
+
+ Vector  576  Occ=0.000000D+00  E= 1.572319D+00  Symmetry=au
+              MO Center= -3.1D-10,  5.0D-10, -5.9D-14, r^2= 7.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.169960   7 C  d -1             61      0.169960   8 C  d -1      
+   811     -0.169960  77 C  d -1            825     -0.169960  78 C  d -1      
+    75     -0.167325   9 C  d -1             89     -0.167325  10 C  d -1      
+   783      0.167325  75 C  d -1            797      0.167325  76 C  d -1      
+   103     -0.159606  11 N  d -1            769      0.159606  74 N  d -1      
+
+ Vector  577  Occ=0.000000D+00  E= 1.572335D+00  Symmetry=b3g
+              MO Center= -3.3D-10, -1.3D-10, -1.3D-14, r^2= 7.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.169897   7 C  d -1             61      0.169897   8 C  d -1      
+   811      0.169897  77 C  d -1            825      0.169897  78 C  d -1      
+    75     -0.167262   9 C  d -1             89     -0.167262  10 C  d -1      
+   783     -0.167262  75 C  d -1            797     -0.167262  76 C  d -1      
+   103     -0.159558  11 N  d -1            769     -0.159558  74 N  d -1      
+
+ Vector  578  Occ=0.000000D+00  E= 1.584712D+00  Symmetry=b1g
+              MO Center=  1.8D-11, -2.3D-12,  1.6D-11, r^2= 6.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278     -4.661537  29 C  s               292      4.661537  30 C  s         
+   570      4.661537  55 C  s               584     -4.661537  56 C  s         
+    70      4.267538   9 C  s                84     -4.267538  10 C  s         
+   778     -4.267538  75 C  s               792      4.267538  76 C  s         
+   232      3.370439  24 C  s               246     -3.370439  25 C  s         
+
+ Vector  579  Occ=0.000000D+00  E= 1.586130D+00  Symmetry=b2u
+              MO Center=  4.2D-12,  7.6D-14,  5.3D-13, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   116      3.286910  14 C  s               130     -3.286910  15 C  s         
+   732      3.286910  70 C  s               746     -3.286910  71 C  s         
+    70     -2.744303   9 C  s                84      2.744303  10 C  s         
+   778     -2.744303  75 C  s               792      2.744303  76 C  s         
+   232     -2.635449  24 C  s               246      2.635449  25 C  s         
+
+ Vector  580  Occ=0.000000D+00  E= 1.591632D+00  Symmetry=b1u
+              MO Center= -4.6D-10,  7.9D-11, -5.2D-12, r^2= 1.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   399      0.286564  39 C  d -1            413     -0.286564  40 C  d -1      
+   459      0.286564  45 C  d -1            473     -0.286564  46 C  d -1      
+   343      0.160813  35 C  d -1            357     -0.160813  36 C  d -1      
+   429     -0.161476  42 C  d -1            443      0.161476  43 C  d -1      
+   515      0.160813  49 C  d -1            529     -0.160813  50 C  d -1      
+
+ Vector  581  Occ=0.000000D+00  E= 1.595457D+00  Symmetry=b2u
+              MO Center=  3.7D-12,  4.7D-12, -1.9D-13, r^2= 9.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      5.643747   9 C  s                84     -5.643747  10 C  s         
+   778      5.643747  75 C  s               792     -5.643747  76 C  s         
+    42     -3.799223   7 C  s                56      3.799223   8 C  s         
+   806     -3.799223  77 C  s               820      3.799223  78 C  s         
+   278     -3.488339  29 C  s               292      3.488339  30 C  s         
+
+ Vector  582  Occ=0.000000D+00  E= 1.597198D+00  Symmetry=ag
+              MO Center= -1.7D-13,  5.2D-13,  7.3D-12, r^2= 5.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278     -3.480949  29 C  s               292     -3.480949  30 C  s         
+   570     -3.480949  55 C  s               584     -3.480949  56 C  s         
+    70      3.337750   9 C  s                84      3.337750  10 C  s         
+   778      3.337750  75 C  s               792      3.337750  76 C  s         
+   116     -2.746955  14 C  s               130     -2.746955  15 C  s         
+
+ Vector  583  Occ=0.000000D+00  E= 1.598246D+00  Symmetry=b1g
+              MO Center= -5.9D-12,  8.6D-12,  9.8D-14, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      4.462015   9 C  s                84     -4.462015  10 C  s         
+   778     -4.462015  75 C  s               792      4.462015  76 C  s         
+    42     -3.962783   7 C  s                56      3.962783   8 C  s         
+   806      3.962783  77 C  s               820     -3.962783  78 C  s         
+    44      2.490906   7 C  py               58      2.490906   8 C  py        
+
+ Vector  584  Occ=0.000000D+00  E= 1.600903D+00  Symmetry=b3u
+              MO Center=  2.7D-11,  3.0D-12,  2.9D-11, r^2= 6.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      3.770093   9 C  s                84      3.770093  10 C  s         
+   778     -3.770093  75 C  s               792     -3.770093  76 C  s         
+   278     -3.269381  29 C  s               292     -3.269381  30 C  s         
+   570      3.269381  55 C  s               584      3.269381  56 C  s         
+   116     -3.165852  14 C  s               130     -3.165852  15 C  s         
+
+ Vector  585  Occ=0.000000D+00  E= 1.605438D+00  Symmetry=b2u
+              MO Center= -2.8D-12, -2.9D-12, -2.6D-12, r^2= 5.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      4.203653  29 C  s               292     -4.203653  30 C  s         
+   570      4.203653  55 C  s               584     -4.203653  56 C  s         
+   232     -2.484045  24 C  s               246      2.484045  25 C  s         
+   616     -2.484045  60 C  s               630      2.484045  61 C  s         
+   307      2.315374  31 C  px              321     -2.315374  32 C  px        
+
+ Vector  586  Occ=0.000000D+00  E= 1.617439D+00  Symmetry=b2g
+              MO Center=  8.1D-08,  8.2D-10,  6.8D-12, r^2= 7.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   181      0.204316  20 N  d -1            195     -0.204316  21 N  d -1      
+   677     -0.204316  64 N  d -1            691      0.204316  65 N  d -1      
+   149      0.162938  16 C  d -1            163     -0.162938  17 C  d -1      
+   709     -0.162938  68 C  d -1            723      0.162938  69 C  d -1      
+   151     -0.159616  16 C  d  1            165     -0.159616  17 C  d  1      
+
+ Vector  587  Occ=0.000000D+00  E= 1.617994D+00  Symmetry=b1u
+              MO Center= -8.0D-08,  8.2D-10,  9.3D-12, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   181      0.200660  20 N  d -1            195     -0.200660  21 N  d -1      
+   677      0.200660  64 N  d -1            691     -0.200660  65 N  d -1      
+   149      0.159356  16 C  d -1            163     -0.159356  17 C  d -1      
+   709      0.159356  68 C  d -1            723     -0.159356  69 C  d -1      
+   151     -0.155617  16 C  d  1            165     -0.155617  17 C  d  1      
+
+ Vector  588  Occ=0.000000D+00  E= 1.624173D+00  Symmetry=au
+              MO Center= -3.7D-11, -7.4D-10, -1.6D-12, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   181      0.238576  20 N  d -1            195      0.238576  21 N  d -1      
+   677     -0.238576  64 N  d -1            691     -0.238576  65 N  d -1      
+   211      0.168660  22 C  d  1            225     -0.168660  23 C  d  1      
+   651      0.168660  62 C  d  1            665     -0.168660  63 C  d  1      
+   151     -0.167494  16 C  d  1            165      0.167494  17 C  d  1      
+
+ Vector  589  Occ=0.000000D+00  E= 1.624175D+00  Symmetry=b3g
+              MO Center= -1.7D-10, -8.5D-10, -1.4D-15, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   181      0.238584  20 N  d -1            195      0.238584  21 N  d -1      
+   677      0.238584  64 N  d -1            691      0.238584  65 N  d -1      
+   211      0.168658  22 C  d  1            225     -0.168658  23 C  d  1      
+   651     -0.168658  62 C  d  1            665      0.168658  63 C  d  1      
+   151     -0.167495  16 C  d  1            165      0.167495  17 C  d  1      
+
+ Vector  590  Occ=0.000000D+00  E= 1.625754D+00  Symmetry=b1g
+              MO Center= -6.9D-13, -6.8D-13,  2.0D-11, r^2= 2.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396      3.927735  39 C  py              410      3.927735  40 C  py        
+   456     -3.927735  45 C  py              470     -3.927735  46 C  py        
+   395      2.917471  39 C  px              409     -2.917471  40 C  px        
+   455      2.917471  45 C  px              469     -2.917471  46 C  px        
+   307     -2.449588  31 C  px              321      2.449588  32 C  px        
+
+ Vector  591  Occ=0.000000D+00  E= 1.637210D+00  Symmetry=ag
+              MO Center= -1.3D-11,  3.2D-12, -2.1D-12, r^2= 2.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      5.854163  42 C  s               438      5.854163  43 C  s         
+   394     -3.572695  39 C  s               408     -3.572695  40 C  s         
+   454     -3.572695  45 C  s               468     -3.572695  46 C  s         
+   426      2.380642  42 C  py              440     -2.380642  43 C  py        
+    70     -1.944062   9 C  s                84     -1.944062  10 C  s         
+
+ Vector  592  Occ=0.000000D+00  E= 1.638476D+00  Symmetry=b2g
+              MO Center= -2.0D-10, -4.3D-11,  4.5D-15, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   105      0.291863  11 N  d  1            771      0.291863  74 N  d  1      
+    15     -0.210229   3 C  d -1             29      0.210229   4 C  d -1      
+   843      0.210229  81 C  d -1            857     -0.210229  82 C  d -1      
+    17      0.196874   3 C  d  1             31      0.196874   4 C  d  1      
+   845      0.196874  81 C  d  1            859      0.196874  82 C  d  1      
+
+ Vector  593  Occ=0.000000D+00  E= 1.638481D+00  Symmetry=b1u
+              MO Center= -1.6D-10, -4.3D-11,  1.8D-13, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   105      0.291655  11 N  d  1            771     -0.291655  74 N  d  1      
+    15     -0.210070   3 C  d -1             29      0.210070   4 C  d -1      
+   843     -0.210070  81 C  d -1            857      0.210070  82 C  d -1      
+    17      0.196686   3 C  d  1             31      0.196686   4 C  d  1      
+   845     -0.196686  81 C  d  1            859     -0.196686  82 C  d  1      
+
+ Vector  594  Occ=0.000000D+00  E= 1.676481D+00  Symmetry=b3u
+              MO Center= -8.4D-12,  1.1D-11,  2.0D-11, r^2= 5.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      3.575017   9 C  s                84      3.575017  10 C  s         
+   778     -3.575017  75 C  s               792     -3.575017  76 C  s         
+   117      2.040656  14 C  px              131      2.040656  15 C  px        
+   733      2.040656  70 C  px              747      2.040656  71 C  px        
+   366      1.942217  37 N  s               380      1.942217  38 N  s         
+
+ Vector  595  Occ=0.000000D+00  E= 1.679134D+00  Symmetry=ag
+              MO Center= -2.0D-13,  7.8D-12, -8.8D-12, r^2= 6.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      3.588946   9 C  s                84      3.588946  10 C  s         
+   778      3.588946  75 C  s               792      3.588946  76 C  s         
+   117      2.005550  14 C  px              131      2.005550  15 C  px        
+   733     -2.005550  70 C  px              747     -2.005550  71 C  px        
+   118     -1.742152  14 C  py              132      1.742152  15 C  py        
+
+ Vector  596  Occ=0.000000D+00  E= 1.688393D+00  Symmetry=b1g
+              MO Center= -7.9D-13, -6.6D-12,  2.8D-11, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      4.045590   9 C  s                84     -4.045590  10 C  s         
+   778     -4.045590  75 C  s               792      4.045590  76 C  s         
+   117      2.923696  14 C  px              131     -2.923696  15 C  px        
+   733      2.923696  70 C  px              747     -2.923696  71 C  px        
+   233     -2.138249  24 C  px              247      2.138249  25 C  px        
+
+ Vector  597  Occ=0.000000D+00  E= 1.689749D+00  Symmetry=b2u
+              MO Center= -1.7D-11, -6.4D-12, -1.0D-12, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      3.580576   9 C  s                84     -3.580576  10 C  s         
+   778      3.580576  75 C  s               792     -3.580576  76 C  s         
+   117      2.611345  14 C  px              131     -2.611345  15 C  px        
+   733     -2.611345  70 C  px              747      2.611345  71 C  px        
+   233     -2.499368  24 C  px              247      2.499368  25 C  px        
+
+ Vector  598  Occ=0.000000D+00  E= 1.701828D+00  Symmetry=b3u
+              MO Center= -5.1D-12, -7.0D-12,  1.5D-11, r^2= 2.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      2.159055  29 C  s               292      2.159055  30 C  s         
+   570     -2.159055  55 C  s               584     -2.159055  56 C  s         
+   366     -1.748949  37 N  s               380     -1.748949  38 N  s         
+   482      1.748949  47 N  s               496      1.748949  48 N  s         
+   234     -1.400310  24 C  py              248      1.400310  25 C  py        
+
+ Vector  599  Occ=0.000000D+00  E= 1.728918D+00  Symmetry=ag
+              MO Center=  4.4D-13, -1.6D-12, -2.1D-12, r^2= 4.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      1.639843  42 C  s               438      1.639843  43 C  s         
+   176      1.534492  20 N  s               190      1.534492  21 N  s         
+   672      1.534492  64 N  s               686      1.534492  65 N  s         
+   366     -1.343746  37 N  s               380     -1.343746  38 N  s         
+   482     -1.343746  47 N  s               496     -1.343746  48 N  s         
+
+ Vector  600  Occ=0.000000D+00  E= 1.733908D+00  Symmetry=b2u
+              MO Center=  2.8D-11, -7.1D-12, -1.1D-13, r^2= 8.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      5.075375   3 C  s                24     -5.075375   4 C  s         
+   838      5.075375  81 C  s               852     -5.075375  82 C  s         
+   144      4.871193  16 C  s               158     -4.871193  17 C  s         
+   704      4.871193  68 C  s               718     -4.871193  69 C  s         
+   204     -4.638086  22 C  s               218      4.638086  23 C  s         
+
+ Vector  601  Occ=0.000000D+00  E= 1.738145D+00  Symmetry=b1g
+              MO Center=  5.9D-12,  3.7D-13, -2.8D-12, r^2= 9.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      5.654848   3 C  s                24     -5.654848   4 C  s         
+   838     -5.654848  81 C  s               852      5.654848  82 C  s         
+   204     -4.749073  22 C  s               218      4.749073  23 C  s         
+   644      4.749073  62 C  s               658     -4.749073  63 C  s         
+   144      4.673491  16 C  s               158     -4.673491  17 C  s         
+
+ Vector  602  Occ=0.000000D+00  E= 1.746343D+00  Symmetry=b3u
+              MO Center=  1.2D-12,  6.1D-12,  3.1D-13, r^2= 7.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204     -3.684362  22 C  s               218     -3.684362  23 C  s         
+   644      3.684362  62 C  s               658      3.684362  63 C  s         
+   144      3.627089  16 C  s               158      3.627089  17 C  s         
+   704     -3.627089  68 C  s               718     -3.627089  69 C  s         
+   117     -2.502149  14 C  px              131     -2.502149  15 C  px        
+
+ Vector  603  Occ=0.000000D+00  E= 1.746551D+00  Symmetry=ag
+              MO Center= -7.1D-12,  5.2D-12, -7.8D-13, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      4.066595  16 C  s               158      4.066595  17 C  s         
+   704      4.066595  68 C  s               718      4.066595  69 C  s         
+   204     -3.938124  22 C  s               218     -3.938124  23 C  s         
+   644     -3.938124  62 C  s               658     -3.938124  63 C  s         
+   117     -2.496141  14 C  px              131     -2.496141  15 C  px        
+
+ Vector  604  Occ=0.000000D+00  E= 1.767058D+00  Symmetry=b3u
+              MO Center=  8.3D-12, -6.3D-13,  1.7D-11, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      3.642675  16 C  s               158      3.642675  17 C  s         
+   704     -3.642675  68 C  s               718     -3.642675  69 C  s         
+   204     -3.370612  22 C  s               218     -3.370612  23 C  s         
+   644      3.370612  62 C  s               658      3.370612  63 C  s         
+   176     -2.418310  20 N  s               190     -2.418310  21 N  s         
+
+ Vector  605  Occ=0.000000D+00  E= 1.773371D+00  Symmetry=ag
+              MO Center= -7.1D-14,  2.1D-12,  6.1D-13, r^2= 5.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204     -3.432151  22 C  s               218     -3.432151  23 C  s         
+   644     -3.432151  62 C  s               658     -3.432151  63 C  s         
+   144      3.241576  16 C  s               158      3.241576  17 C  s         
+   704      3.241576  68 C  s               718      3.241576  69 C  s         
+   424      3.140378  42 C  s               438      3.140378  43 C  s         
+
+ Vector  606  Occ=0.000000D+00  E= 1.779445D+00  Symmetry=b2u
+              MO Center= -3.8D-12,  2.5D-12, -2.3D-13, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      5.407318   3 C  s                24     -5.407318   4 C  s         
+   838      5.407318  81 C  s               852     -5.407318  82 C  s         
+   338      3.945671  35 C  s               352     -3.945671  36 C  s         
+   510      3.945671  49 C  s               524     -3.945671  50 C  s         
+   339     -2.787125  35 C  px              353      2.787125  36 C  px        
+
+ Vector  607  Occ=0.000000D+00  E= 1.789114D+00  Symmetry=b1g
+              MO Center= -9.3D-12, -1.9D-13,  4.0D-12, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      4.924760   3 C  s                24     -4.924760   4 C  s         
+   838     -4.924760  81 C  s               852      4.924760  82 C  s         
+   339     -3.299136  35 C  px              353      3.299136  36 C  px        
+   511     -3.299136  49 C  px              525      3.299136  50 C  px        
+   338      3.203194  35 C  s               352     -3.203194  36 C  s         
+
+ Vector  608  Occ=0.000000D+00  E= 1.801073D+00  Symmetry=b3u
+              MO Center=  1.3D-11, -2.1D-11, -7.5D-14, r^2= 5.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      3.439124  28 N  s               598     -3.439124  57 N  s         
+   278     -2.431050  29 C  s               292     -2.431050  30 C  s         
+   570      2.431050  55 C  s               584      2.431050  56 C  s         
+   308     -2.326460  31 C  py              322      2.326460  32 C  py        
+   544      2.326460  53 C  py              558     -2.326460  54 C  py        
+
+ Vector  609  Occ=0.000000D+00  E= 1.805044D+00  Symmetry=ag
+              MO Center=  1.3D-11, -9.4D-13,  8.8D-14, r^2= 6.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      2.983901  28 N  s               598      2.983901  57 N  s         
+   278     -2.880491  29 C  s               292     -2.880491  30 C  s         
+   570     -2.880491  55 C  s               584     -2.880491  56 C  s         
+   308     -2.635497  31 C  py              322      2.635497  32 C  py        
+   544     -2.635497  53 C  py              558      2.635497  54 C  py        
+
+ Vector  610  Occ=0.000000D+00  E= 1.809591D+00  Symmetry=b3u
+              MO Center=  4.6D-13,  4.9D-11,  1.4D-12, r^2= 8.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      3.268868  11 N  s               764     -3.268868  74 N  s         
+    44     -2.648079   7 C  py               58      2.648079   8 C  py        
+   808      2.648079  77 C  py              822     -2.648079  78 C  py        
+   264      2.290372  28 N  s               598     -2.290372  57 N  s         
+   176     -2.142536  20 N  s               190     -2.142536  21 N  s         
+
+ Vector  611  Occ=0.000000D+00  E= 1.811580D+00  Symmetry=ag
+              MO Center=  6.8D-12,  6.4D-13, -1.5D-13, r^2= 8.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      3.731454  11 N  s               764      3.731454  74 N  s         
+   264      3.021367  28 N  s               598      3.021367  57 N  s         
+    44     -2.607902   7 C  py               58      2.607902   8 C  py        
+   808     -2.607902  77 C  py              822      2.607902  78 C  py        
+   308     -2.183645  31 C  py              322      2.183645  32 C  py        
+
+ Vector  612  Occ=0.000000D+00  E= 1.817264D+00  Symmetry=ag
+              MO Center=  2.4D-12, -3.4D-14, -9.9D-15, r^2= 4.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      2.767585  29 C  s               292      2.767585  30 C  s         
+   570      2.767585  55 C  s               584      2.767585  56 C  s         
+   424      2.380047  42 C  s               438      2.380047  43 C  s         
+   306     -2.327880  31 C  s               320     -2.327880  32 C  s         
+   542     -2.327880  53 C  s               556     -2.327880  54 C  s         
+
+ Vector  613  Occ=0.000000D+00  E= 1.829215D+00  Symmetry=b1g
+              MO Center= -3.0D-12,  5.9D-13,  2.9D-12, r^2= 4.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   340      4.119657  35 C  py              354      4.119657  36 C  py        
+   512     -4.119657  49 C  py              526     -4.119657  50 C  py        
+   338      3.928410  35 C  s               352     -3.928410  36 C  s         
+   510     -3.928410  49 C  s               524      3.928410  50 C  s         
+   278     -3.551873  29 C  s               292      3.551873  30 C  s         
+
+ Vector  614  Occ=0.000000D+00  E= 1.832492D+00  Symmetry=b2u
+              MO Center=  1.8D-11,  7.2D-13, -1.4D-12, r^2= 6.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   176      4.051688  20 N  s               190     -4.051688  21 N  s         
+   672      4.051688  64 N  s               686     -4.051688  65 N  s         
+   338      2.740600  35 C  s               352     -2.740600  36 C  s         
+   510      2.740600  49 C  s               524     -2.740600  50 C  s         
+   340      2.393373  35 C  py              354      2.393373  36 C  py        
+
+ Vector  615  Occ=0.000000D+00  E= 1.834194D+00  Symmetry=b3u
+              MO Center=  3.0D-11, -6.5D-12,  2.4D-11, r^2= 6.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      3.310399  11 N  s               764     -3.310399  74 N  s         
+   144      2.849741  16 C  s               158      2.849741  17 C  s         
+   704     -2.849741  68 C  s               718     -2.849741  69 C  s         
+   204     -2.788698  22 C  s               218     -2.788698  23 C  s         
+   644      2.788698  62 C  s               658      2.788698  63 C  s         
+
+ Vector  616  Occ=0.000000D+00  E= 1.840909D+00  Symmetry=b1g
+              MO Center=  9.5D-12,  8.9D-13,  5.1D-12, r^2= 5.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      3.250241   3 C  s                24     -3.250241   4 C  s         
+   838     -3.250241  81 C  s               852      3.250241  82 C  s         
+   278      3.103085  29 C  s               292     -3.103085  30 C  s         
+   570     -3.103085  55 C  s               584      3.103085  56 C  s         
+   340     -3.027048  35 C  py              354     -3.027048  36 C  py        
+
+ Vector  617  Occ=0.000000D+00  E= 1.844396D+00  Symmetry=b2u
+              MO Center=  1.9D-11, -2.7D-13,  5.3D-13, r^2= 4.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   340     -3.938172  35 C  py              354     -3.938172  36 C  py        
+   512     -3.938172  49 C  py              526     -3.938172  50 C  py        
+   278      3.597523  29 C  s               292     -3.597523  30 C  s         
+   570      3.597523  55 C  s               584     -3.597523  56 C  s         
+   308      3.197768  31 C  py              322      3.197768  32 C  py        
+
+ Vector  618  Occ=0.000000D+00  E= 1.845503D+00  Symmetry=ag
+              MO Center= -1.4D-11, -1.1D-12,  3.7D-13, r^2= 6.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      3.740120  28 N  s               598      3.740120  57 N  s         
+    98     -3.091183  11 N  s               764     -3.091183  74 N  s         
+   204      2.855293  22 C  s               218      2.855293  23 C  s         
+   644      2.855293  62 C  s               658      2.855293  63 C  s         
+   144     -2.808192  16 C  s               158     -2.808192  17 C  s         
+
+ Vector  619  Occ=0.000000D+00  E= 1.847981D+00  Symmetry=b3u
+              MO Center= -4.5D-12, -6.6D-12, -6.8D-12, r^2= 5.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      2.539891  28 N  s               598     -2.539891  57 N  s         
+   232     -2.157493  24 C  s               246     -2.157493  25 C  s         
+   306     -2.154308  31 C  s               320     -2.154308  32 C  s         
+   542      2.154308  53 C  s               556      2.154308  54 C  s         
+   616      2.157493  60 C  s               630      2.157493  61 C  s         
+
+ Vector  620  Occ=0.000000D+00  E= 1.851275D+00  Symmetry=ag
+              MO Center=  9.4D-12,  7.8D-13,  9.2D-13, r^2= 1.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      1.984350  42 C  s               438      1.984350  43 C  s         
+   394     -1.377754  39 C  s               408     -1.377754  40 C  s         
+   454     -1.377754  45 C  s               468     -1.377754  46 C  s         
+   264      1.342334  28 N  s               598      1.342334  57 N  s         
+    98     -1.265715  11 N  s               764     -1.265715  74 N  s         
+
+ Vector  621  Occ=0.000000D+00  E= 1.859519D+00  Symmetry=b3u
+              MO Center=  9.6D-11, -3.6D-11,  1.9D-11, r^2= 2.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      1.530199  28 N  s               598     -1.530199  57 N  s         
+   308     -0.955626  31 C  py              322      0.955626  32 C  py        
+   544      0.955626  53 C  py              558     -0.955626  54 C  py        
+   117     -0.743781  14 C  px              131     -0.743781  15 C  px        
+   733     -0.743781  70 C  px              747     -0.743781  71 C  px        
+
+ Vector  622  Occ=0.000000D+00  E= 1.861887D+00  Symmetry=au
+              MO Center= -2.1D-10, -1.3D-10, -2.0D-12, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   341      0.494379  35 C  pz              355     -0.494379  36 C  pz        
+   513     -0.494379  49 C  pz              527      0.494379  50 C  pz        
+   309     -0.337135  31 C  pz              323      0.337135  32 C  pz        
+   545      0.337135  53 C  pz              559     -0.337135  54 C  pz        
+   373     -0.290632  37 N  d  1            387      0.290632  38 N  d  1      
+
+ Vector  623  Occ=0.000000D+00  E= 1.868025D+00  Symmetry=b2u
+              MO Center= -4.1D-12, -1.0D-12,  7.2D-13, r^2= 4.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338      3.616074  35 C  s               352     -3.616074  36 C  s         
+   510      3.616074  49 C  s               524     -3.616074  50 C  s         
+   144      3.393881  16 C  s               158     -3.393881  17 C  s         
+   704      3.393881  68 C  s               718     -3.393881  69 C  s         
+   204     -3.244352  22 C  s               218      3.244352  23 C  s         
+
+ Vector  624  Occ=0.000000D+00  E= 1.875520D+00  Symmetry=b3g
+              MO Center=  5.2D-11,  8.8D-11, -4.4D-12, r^2= 2.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   341      0.586612  35 C  pz              355     -0.586612  36 C  pz        
+   513      0.586612  49 C  pz              527     -0.586612  50 C  pz        
+   309     -0.415076  31 C  pz              323      0.415076  32 C  pz        
+   545     -0.415076  53 C  pz              559      0.415076  54 C  pz        
+   373     -0.242634  37 N  d  1            387      0.242634  38 N  d  1      
+
+ Vector  625  Occ=0.000000D+00  E= 1.881255D+00  Symmetry=b1g
+              MO Center= -2.1D-12, -2.1D-09,  2.1D-11, r^2= 4.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      3.352726   3 C  s                24     -3.352726   4 C  s         
+   204      3.360597  22 C  s               218     -3.360597  23 C  s         
+   644     -3.360597  62 C  s               658      3.360597  63 C  s         
+   838     -3.352726  81 C  s               852      3.352726  82 C  s         
+   395      3.222051  39 C  px              409     -3.222051  40 C  px        
+
+ Vector  626  Occ=0.000000D+00  E= 1.893244D+00  Symmetry=b2u
+              MO Center=  4.9D-12, -1.1D-12,  1.7D-12, r^2= 2.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      3.714425  42 C  s               438     -3.714425  43 C  s         
+   306     -3.150007  31 C  s               320      3.150007  32 C  s         
+   542     -3.150007  53 C  s               556      3.150007  54 C  s         
+   396      3.117816  39 C  py              410      3.117816  40 C  py        
+   456      3.117816  45 C  py              470      3.117816  46 C  py        
+
+ Vector  627  Occ=0.000000D+00  E= 1.893466D+00  Symmetry=ag
+              MO Center=  1.2D-10,  1.3D-12, -4.8D-13, r^2= 2.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      1.376854  16 C  s               158      1.376854  17 C  s         
+   704      1.376854  68 C  s               718      1.376854  69 C  s         
+   204     -1.325090  22 C  s               218     -1.325090  23 C  s         
+   644     -1.325090  62 C  s               658     -1.325090  63 C  s         
+   264      1.193265  28 N  s               598      1.193265  57 N  s         
+
+ Vector  628  Occ=0.000000D+00  E= 1.894021D+00  Symmetry=b3u
+              MO Center= -1.8D-11, -5.7D-12,  1.3D-10, r^2= 2.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      2.999273  29 C  s               292      2.999273  30 C  s         
+   570     -2.999273  55 C  s               584     -2.999273  56 C  s         
+   204     -2.517041  22 C  s               218     -2.517041  23 C  s         
+   644      2.517041  62 C  s               658      2.517041  63 C  s         
+   366     -2.108418  37 N  s               380     -2.108418  38 N  s         
+
+ Vector  629  Occ=0.000000D+00  E= 1.909431D+00  Symmetry=ag
+              MO Center= -1.6D-09, -2.2D-12,  2.5D-12, r^2= 7.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      2.091844  29 C  s               292      2.091844  30 C  s         
+   570      2.091844  55 C  s               584      2.091844  56 C  s         
+    70      1.550226   9 C  s                84      1.550226  10 C  s         
+   778      1.550226  75 C  s               792      1.550226  76 C  s         
+   264      1.253345  28 N  s               598      1.253345  57 N  s         
+
+ Vector  630  Occ=0.000000D+00  E= 1.911261D+00  Symmetry=b3u
+              MO Center=  3.0D-12, -9.6D-13, -8.3D-12, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      1.798142  28 N  s               598     -1.798142  57 N  s         
+    70      1.589786   9 C  s                84      1.589786  10 C  s         
+   778     -1.589786  75 C  s               792     -1.589786  76 C  s         
+   278      1.345606  29 C  s               292      1.345606  30 C  s         
+   570     -1.345606  55 C  s               584     -1.345606  56 C  s         
+
+ Vector  631  Occ=0.000000D+00  E= 1.919601D+00  Symmetry=b1g
+              MO Center=  7.7D-13,  1.0D-09, -1.5D-12, r^2= 3.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396      4.070880  39 C  py              410      4.070880  40 C  py        
+   456     -4.070880  45 C  py              470     -4.070880  46 C  py        
+   366      3.083876  37 N  s               380     -3.083876  38 N  s         
+   482     -3.083876  47 N  s               496      3.083876  48 N  s         
+   278      2.558443  29 C  s               292     -2.558443  30 C  s         
+
+ Vector  632  Occ=0.000000D+00  E= 1.921361D+00  Symmetry=au
+              MO Center= -1.9D-10, -2.9D-10, -1.8D-12, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   397      0.441352  39 C  pz              411     -0.441352  40 C  pz        
+   457     -0.441352  45 C  pz              471      0.441352  46 C  pz        
+   431     -0.362347  42 C  d  1            445      0.362347  43 C  d  1      
+   341      0.327600  35 C  pz              355     -0.327600  36 C  pz        
+   513     -0.327600  49 C  pz              527      0.327600  50 C  pz        
+
+ Vector  633  Occ=0.000000D+00  E= 1.927150D+00  Symmetry=b3u
+              MO Center= -2.0D-11, -1.5D-11, -1.4D-12, r^2= 8.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      2.158851  11 N  s               764     -2.158851  74 N  s         
+   176      1.496834  20 N  s               190      1.496834  21 N  s         
+   672     -1.496834  64 N  s               686     -1.496834  65 N  s         
+   233      1.037883  24 C  px              247      1.037883  25 C  px        
+   617      1.037883  60 C  px              631      1.037883  61 C  px        
+
+ Vector  634  Occ=0.000000D+00  E= 1.927338D+00  Symmetry=ag
+              MO Center=  5.3D-10, -4.3D-13,  3.6D-13, r^2= 8.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      2.020660  11 N  s               764      2.020660  74 N  s         
+   176      1.414315  20 N  s               190      1.414315  21 N  s         
+   672      1.414315  64 N  s               686      1.414315  65 N  s         
+   116     -0.961347  14 C  s               130     -0.961347  15 C  s         
+   732     -0.961347  70 C  s               746     -0.961347  71 C  s         
+
+ Vector  635  Occ=0.000000D+00  E= 1.928833D+00  Symmetry=b2u
+              MO Center= -1.8D-11, -1.7D-12, -1.1D-13, r^2= 4.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      2.423136  42 C  s               438     -2.423136  43 C  s         
+   396      1.818767  39 C  py              410      1.818767  40 C  py        
+   456      1.818767  45 C  py              470      1.818767  46 C  py        
+    10      1.724591   3 C  s                24     -1.724591   4 C  s         
+   366     -1.721875  37 N  s               380      1.721875  38 N  s         
+
+ Vector  636  Occ=0.000000D+00  E= 1.930263D+00  Symmetry=b1u
+              MO Center= -8.9D-09,  2.2D-10, -7.4D-13, r^2= 4.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   309      0.313063  31 C  pz              323      0.313063  32 C  pz        
+   545      0.313063  53 C  pz              559      0.313063  54 C  pz        
+   281     -0.270327  29 C  pz              295     -0.270327  30 C  pz        
+   573     -0.270327  55 C  pz              587     -0.270327  56 C  pz        
+   235      0.245879  24 C  pz              249      0.245879  25 C  pz        
+
+ Vector  637  Occ=0.000000D+00  E= 1.933901D+00  Symmetry=b2g
+              MO Center=  9.8D-09,  4.5D-10,  3.4D-13, r^2= 4.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   309      0.308088  31 C  pz              323      0.308088  32 C  pz        
+   545     -0.308088  53 C  pz              559     -0.308088  54 C  pz        
+   281     -0.272430  29 C  pz              295     -0.272430  30 C  pz        
+   573      0.272430  55 C  pz              587      0.272430  56 C  pz        
+   235      0.254214  24 C  pz              249      0.254214  25 C  pz        
+
+ Vector  638  Occ=0.000000D+00  E= 1.935021D+00  Symmetry=b1g
+              MO Center= -2.9D-12,  5.7D-11, -1.0D-12, r^2= 3.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396      4.423949  39 C  py              410      4.423949  40 C  py        
+   456     -4.423949  45 C  py              470     -4.423949  46 C  py        
+   425     -2.746012  42 C  px              439      2.746012  43 C  px        
+   338     -2.132672  35 C  s               352      2.132672  36 C  s         
+   510      2.132672  49 C  s               524     -2.132672  50 C  s         
+
+ Vector  639  Occ=0.000000D+00  E= 1.939523D+00  Symmetry=b2u
+              MO Center= -3.0D-12,  4.6D-12,  2.5D-13, r^2= 3.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      4.733278  42 C  s               438     -4.733278  43 C  s         
+   366     -3.287095  37 N  s               380      3.287095  38 N  s         
+   482     -3.287095  47 N  s               496      3.287095  48 N  s         
+   339      3.230199  35 C  px              353     -3.230199  36 C  px        
+   511     -3.230199  49 C  px              525      3.230199  50 C  px        
+
+ Vector  640  Occ=0.000000D+00  E= 1.950915D+00  Symmetry=b1g
+              MO Center=  3.0D-12,  1.3D-09, -2.2D-13, r^2= 4.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   339      4.918926  35 C  px              353     -4.918926  36 C  px        
+   511      4.918926  49 C  px              525     -4.918926  50 C  px        
+   338     -3.608759  35 C  s               352      3.608759  36 C  s         
+   510      3.608759  49 C  s               524     -3.608759  50 C  s         
+   366     -3.462463  37 N  s               380      3.462463  38 N  s         
+
+ Vector  641  Occ=0.000000D+00  E= 1.952682D+00  Symmetry=b2u
+              MO Center=  3.3D-12, -5.5D-12, -1.2D-13, r^2= 8.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   178     -1.407269  20 N  py              192     -1.407269  21 N  py        
+   674     -1.407269  64 N  py              688     -1.407269  65 N  py        
+   278     -1.362584  29 C  s               292      1.362584  30 C  s         
+   570     -1.362584  55 C  s               584      1.362584  56 C  s         
+    10      1.347398   3 C  s                24     -1.347398   4 C  s         
+
+ Vector  642  Occ=0.000000D+00  E= 1.953605D+00  Symmetry=b1g
+              MO Center= -2.0D-13,  3.6D-11,  6.4D-13, r^2= 8.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   339      1.885380  35 C  px              353     -1.885380  36 C  px        
+   511      1.885380  49 C  px              525     -1.885380  50 C  px        
+   366     -1.481074  37 N  s               380      1.481074  38 N  s         
+   482      1.481074  47 N  s               496     -1.481074  48 N  s         
+    10      1.187383   3 C  s                24     -1.187383   4 C  s         
+
+ Vector  643  Occ=0.000000D+00  E= 1.963385D+00  Symmetry=ag
+              MO Center= -7.7D-12, -6.2D-13, -2.0D-13, r^2= 5.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      2.343701  28 N  s               598      2.343701  57 N  s         
+   308     -1.867411  31 C  py              322      1.867411  32 C  py        
+   366      1.869921  37 N  s               380      1.869921  38 N  s         
+   482      1.869921  47 N  s               496      1.869921  48 N  s         
+   544     -1.867411  53 C  py              558      1.867411  54 C  py        
+
+ Vector  644  Occ=0.000000D+00  E= 1.967545D+00  Symmetry=b3u
+              MO Center= -5.5D-12,  2.3D-12, -2.0D-11, r^2= 5.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      1.799166  11 N  s               764     -1.799166  74 N  s         
+   264     -1.679284  28 N  s               598      1.679284  57 N  s         
+   366     -1.632820  37 N  s               380     -1.632820  38 N  s         
+   482      1.632820  47 N  s               496      1.632820  48 N  s         
+   117      1.536060  14 C  px              131      1.536060  15 C  px        
+
+ Vector  645  Occ=0.000000D+00  E= 1.971202D+00  Symmetry=b1u
+              MO Center=  2.7D-08,  7.5D-10,  8.6D-13, r^2= 8.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      0.277459   7 C  pz               59      0.277459   8 C  pz        
+   809      0.277459  77 C  pz              823      0.277459  78 C  pz        
+    73     -0.272075   9 C  pz               87     -0.272075  10 C  pz        
+   781     -0.272075  75 C  pz              795     -0.272075  76 C  pz        
+   119      0.259314  14 C  pz              133      0.259314  15 C  pz        
+
+ Vector  646  Occ=0.000000D+00  E= 1.973185D+00  Symmetry=b3g
+              MO Center=  1.3D-09, -2.9D-10,  7.1D-12, r^2= 2.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   397      0.558639  39 C  pz              411     -0.558639  40 C  pz        
+   457      0.558639  45 C  pz              471     -0.558639  46 C  pz        
+   427     -0.431731  42 C  pz              441      0.431731  43 C  pz        
+   429     -0.396915  42 C  d -1            443     -0.396915  43 C  d -1      
+   369     -0.223705  37 N  pz              383      0.223705  38 N  pz        
+
+ Vector  647  Occ=0.000000D+00  E= 1.974366D+00  Symmetry=b2g
+              MO Center= -2.8D-08,  7.7D-10, -1.4D-12, r^2= 8.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      0.278450   7 C  pz               59      0.278450   8 C  pz        
+   809     -0.278450  77 C  pz              823     -0.278450  78 C  pz        
+    73     -0.267140   9 C  pz               87     -0.267140  10 C  pz        
+   781      0.267140  75 C  pz              795      0.267140  76 C  pz        
+   119      0.247899  14 C  pz              133      0.247899  15 C  pz        
+
+ Vector  648  Occ=0.000000D+00  E= 1.977985D+00  Symmetry=ag
+              MO Center=  5.0D-10,  2.1D-12, -8.9D-13, r^2= 6.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      2.527666  28 N  s               598      2.527666  57 N  s         
+    98      1.824513  11 N  s               764      1.824513  74 N  s         
+   233     -1.677220  24 C  px              247     -1.677220  25 C  px        
+   617      1.677220  60 C  px              631      1.677220  61 C  px        
+   306     -1.473261  31 C  s               320     -1.473261  32 C  s         
+
+ Vector  649  Occ=0.000000D+00  E= 1.982712D+00  Symmetry=b2u
+              MO Center= -1.3D-11,  1.8D-12, -6.5D-12, r^2= 4.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      8.317138  42 C  s               438     -8.317138  43 C  s         
+   394     -6.675756  39 C  s               408      6.675756  40 C  s         
+   454     -6.675756  45 C  s               468      6.675756  46 C  s         
+   395     -5.343258  39 C  px              409      5.343258  40 C  px        
+   455      5.343258  45 C  px              469     -5.343258  46 C  px        
+
+ Vector  650  Occ=0.000000D+00  E= 1.984430D+00  Symmetry=b3u
+              MO Center= -2.6D-12,  4.1D-12,  1.6D-12, r^2= 5.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      3.253318  28 N  s               598     -3.253318  57 N  s         
+   308     -1.875863  31 C  py              322      1.875863  32 C  py        
+   544      1.875863  53 C  py              558     -1.875863  54 C  py        
+    98      1.609180  11 N  s               764     -1.609180  74 N  s         
+   233     -1.466329  24 C  px              247     -1.466329  25 C  px        
+
+ Vector  651  Occ=0.000000D+00  E= 1.984588D+00  Symmetry=au
+              MO Center= -4.6D-10, -1.0D-09,  9.7D-14, r^2= 7.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   119      0.308470  14 C  pz              133     -0.308470  15 C  pz        
+   735     -0.308470  70 C  pz              749      0.308470  71 C  pz        
+    77      0.279663   9 C  d  1             91     -0.279663  10 C  d  1      
+   785      0.279663  75 C  d  1            799     -0.279663  76 C  d  1      
+    73     -0.239543   9 C  pz               87      0.239543  10 C  pz        
+
+ Vector  652  Occ=0.000000D+00  E= 1.987516D+00  Symmetry=b3g
+              MO Center=  5.2D-10, -7.5D-10,  1.7D-11, r^2= 5.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   397      0.385977  39 C  pz              411     -0.385977  40 C  pz        
+   457      0.385977  45 C  pz              471     -0.385977  46 C  pz        
+   427     -0.300352  42 C  pz              441      0.300352  43 C  pz        
+   429     -0.279604  42 C  d -1            443     -0.279604  43 C  d -1      
+   119      0.264227  14 C  pz              133     -0.264227  15 C  pz        
+
+ Vector  653  Occ=0.000000D+00  E= 1.989003D+00  Symmetry=b1g
+              MO Center=  8.3D-12,  2.0D-12,  2.2D-12, r^2= 6.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      1.421932   3 C  s                24     -1.421932   4 C  s         
+   838     -1.421932  81 C  s               852      1.421932  82 C  s         
+   338     -1.278470  35 C  s               352      1.278470  36 C  s         
+   510      1.278470  49 C  s               524     -1.278470  50 C  s         
+   366      1.173361  37 N  s               380     -1.173361  38 N  s         
+
+ Vector  654  Occ=0.000000D+00  E= 1.989448D+00  Symmetry=b2u
+              MO Center=  2.3D-11,  6.5D-12, -7.1D-12, r^2= 4.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424     -7.188224  42 C  s               438      7.188224  43 C  s         
+   394      6.949799  39 C  s               408     -6.949799  40 C  s         
+   454      6.949799  45 C  s               468     -6.949799  46 C  s         
+   426     -4.617443  42 C  py              440     -4.617443  43 C  py        
+   395      4.117081  39 C  px              409     -4.117081  40 C  px        
+
+ Vector  655  Occ=0.000000D+00  E= 2.007564D+00  Symmetry=b2u
+              MO Center= -2.8D-12,  2.9D-12, -5.0D-12, r^2= 8.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   394     -2.307382  39 C  s               408      2.307382  40 C  s         
+   454     -2.307382  45 C  s               468      2.307382  46 C  s         
+   278      2.195609  29 C  s               292     -2.195609  30 C  s         
+   570      2.195609  55 C  s               584     -2.195609  56 C  s         
+   424      2.133326  42 C  s               438     -2.133326  43 C  s         
+
+ Vector  656  Occ=0.000000D+00  E= 2.011087D+00  Symmetry=b1g
+              MO Center= -6.4D-12, -1.9D-11, -1.6D-12, r^2= 8.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      2.110134  29 C  s               292     -2.110134  30 C  s         
+   570     -2.110134  55 C  s               584      2.110134  56 C  s         
+   308      1.768182  31 C  py              322      1.768182  32 C  py        
+   544     -1.768182  53 C  py              558     -1.768182  54 C  py        
+    10     -1.755460   3 C  s                24      1.755460   4 C  s         
+
+ Vector  657  Occ=0.000000D+00  E= 2.033199D+00  Symmetry=b1u
+              MO Center= -1.6D-08,  1.2D-09, -3.5D-11, r^2= 5.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   429      0.258775  42 C  d -1            443     -0.258775  43 C  d -1      
+   235     -0.230827  24 C  pz              249     -0.230827  25 C  pz        
+   619     -0.230827  60 C  pz              633     -0.230827  61 C  pz        
+   285      0.227087  29 C  d  1            299      0.227087  30 C  d  1      
+   577     -0.227087  55 C  d  1            591     -0.227087  56 C  d  1      
+
+ Vector  658  Occ=0.000000D+00  E= 2.035083D+00  Symmetry=ag
+              MO Center=  1.5D-10, -2.0D-13,  4.4D-11, r^2= 2.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   366      1.348462  37 N  s               380      1.348462  38 N  s         
+   482      1.348462  47 N  s               496      1.348462  48 N  s         
+   264      1.292179  28 N  s               598      1.292179  57 N  s         
+   308     -1.160136  31 C  py              322      1.160136  32 C  py        
+   544     -1.160136  53 C  py              558      1.160136  54 C  py        
+
+ Vector  659  Occ=0.000000D+00  E= 2.039288D+00  Symmetry=b3u
+              MO Center=  4.8D-08, -1.7D-09,  2.9D-11, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      1.728793  11 N  s               764     -1.728793  74 N  s         
+    71      1.392479   9 C  px               85      1.392479  10 C  px        
+   779      1.392479  75 C  px              793      1.392479  76 C  px        
+   117      1.343802  14 C  px              131      1.343802  15 C  px        
+   733      1.343802  70 C  px              747      1.343802  71 C  px        
+
+ Vector  660  Occ=0.000000D+00  E= 2.040773D+00  Symmetry=b2g
+              MO Center=  1.8D-08,  1.7D-09, -2.6D-11, r^2= 7.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   105      0.233556  11 N  d  1            771      0.233556  74 N  d  1      
+   181      0.224269  20 N  d -1            195     -0.224269  21 N  d -1      
+   677     -0.224269  64 N  d -1            691      0.224269  65 N  d -1      
+   235      0.220578  24 C  pz              249      0.220578  25 C  pz        
+   285     -0.219664  29 C  d  1            299     -0.219664  30 C  d  1      
+
+ Vector  661  Occ=0.000000D+00  E= 2.040788D+00  Symmetry=ag
+              MO Center= -5.1D-08,  5.0D-12, -8.1D-12, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      1.458607  11 N  s               764      1.458607  74 N  s         
+   117      1.367904  14 C  px              131      1.367904  15 C  px        
+   733     -1.367904  70 C  px              747     -1.367904  71 C  px        
+    71      1.266175   9 C  px               85      1.266175  10 C  px        
+   779     -1.266175  75 C  px              793     -1.266175  76 C  px        
+
+ Vector  662  Occ=0.000000D+00  E= 2.056884D+00  Symmetry=b3u
+              MO Center=  4.5D-08, -4.3D-10,  2.1D-13, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      1.600113  11 N  s               764     -1.600113  74 N  s         
+   264     -1.432076  28 N  s               598      1.432076  57 N  s         
+    42     -1.075385   7 C  s                56     -1.075385   8 C  s         
+   806      1.075385  77 C  s               820      1.075385  78 C  s         
+   177     -0.797912  20 N  px              191     -0.797912  21 N  px        
+
+ Vector  663  Occ=0.000000D+00  E= 2.058729D+00  Symmetry=b3g
+              MO Center= -4.8D-11, -1.1D-09, -9.6D-15, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   285     -0.263084  29 C  d  1            299      0.263084  30 C  d  1      
+   577      0.263084  55 C  d  1            591     -0.263084  56 C  d  1      
+   235      0.256801  24 C  pz              249     -0.256801  25 C  pz        
+   619      0.256801  60 C  pz              633     -0.256801  61 C  pz        
+   209     -0.216751  22 C  d -1            223     -0.216751  23 C  d -1      
+
+ Vector  664  Occ=0.000000D+00  E= 2.058732D+00  Symmetry=ag
+              MO Center= -2.0D-08,  1.5D-13, -2.0D-12, r^2= 5.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      1.474198  28 N  s               598      1.474198  57 N  s         
+    98     -1.189899  11 N  s               764     -1.189899  74 N  s         
+   306     -0.884635  31 C  s               320     -0.884635  32 C  s         
+   542     -0.884635  53 C  s               556     -0.884635  54 C  s         
+   232     -0.771847  24 C  s               246     -0.771847  25 C  s         
+
+ Vector  665  Occ=0.000000D+00  E= 2.059142D+00  Symmetry=au
+              MO Center= -4.2D-10, -1.4D-09, -2.0D-14, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   285     -0.264700  29 C  d  1            299      0.264700  30 C  d  1      
+   577     -0.264700  55 C  d  1            591      0.264700  56 C  d  1      
+   235      0.258774  24 C  pz              249     -0.258774  25 C  pz        
+   619     -0.258774  60 C  pz              633      0.258774  61 C  pz        
+   209     -0.217741  22 C  d -1            223     -0.217741  23 C  d -1      
+
+ Vector  666  Occ=0.000000D+00  E= 2.059237D+00  Symmetry=b1u
+              MO Center=  1.1D-09,  5.0D-10,  2.2D-12, r^2= 3.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   429      0.376650  42 C  d -1            443     -0.376650  43 C  d -1      
+   427      0.249973  42 C  pz              441      0.249973  43 C  pz        
+   271     -0.215077  28 N  d  1            605      0.215077  57 N  d  1      
+   267      0.212129  28 N  pz              601      0.212129  57 N  pz        
+   283      0.205033  29 C  d -1            297     -0.205033  30 C  d -1      
+
+ Vector  667  Occ=0.000000D+00  E= 2.061077D+00  Symmetry=b2u
+              MO Center=  3.7D-13, -1.0D-12, -3.7D-12, r^2= 6.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      4.737999  42 C  s               438     -4.737999  43 C  s         
+   395     -3.305299  39 C  px              409      3.305299  40 C  px        
+   455      3.305299  45 C  px              469     -3.305299  46 C  px        
+   394     -3.177046  39 C  s               408      3.177046  40 C  s         
+   454     -3.177046  45 C  s               468      3.177046  46 C  s         
+
+ Vector  668  Occ=0.000000D+00  E= 2.061705D+00  Symmetry=b3u
+              MO Center= -8.3D-12,  1.8D-12, -9.8D-12, r^2= 5.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   176      1.085883  20 N  s               190      1.085883  21 N  s         
+   233      1.082507  24 C  px              247      1.082507  25 C  px        
+   617      1.082507  60 C  px              631      1.082507  61 C  px        
+   672     -1.085883  64 N  s               686     -1.085883  65 N  s         
+   204      0.975119  22 C  s               218      0.975119  23 C  s         
+
+ Vector  669  Occ=0.000000D+00  E= 2.065394D+00  Symmetry=b1g
+              MO Center=  9.0D-12,  1.5D-09,  1.4D-12, r^2= 6.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   339      3.112125  35 C  px              353     -3.112125  36 C  px        
+   511      3.112125  49 C  px              525     -3.112125  50 C  px        
+   307      2.683052  31 C  px              321     -2.683052  32 C  px        
+   543      2.683052  53 C  px              557     -2.683052  54 C  px        
+   338     -2.633153  35 C  s               352      2.633153  36 C  s         
+
+ Vector  670  Occ=0.000000D+00  E= 2.073080D+00  Symmetry=ag
+              MO Center= -1.2D-08,  4.8D-10, -3.3D-15, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      1.368260  11 N  s               764      1.368260  74 N  s         
+   204      1.136617  22 C  s               218      1.136617  23 C  s         
+   644      1.136617  62 C  s               658      1.136617  63 C  s         
+    42     -1.060834   7 C  s                56     -1.060834   8 C  s         
+   806     -1.060834  77 C  s               820     -1.060834  78 C  s         
+
+ Vector  671  Occ=0.000000D+00  E= 2.081683D+00  Symmetry=b2u
+              MO Center=  8.0D-13, -7.8D-10, -5.4D-13, r^2= 1.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424     -5.099675  42 C  s               438      5.099675  43 C  s         
+   394      4.758381  39 C  s               408     -4.758381  40 C  s         
+   454      4.758381  45 C  s               468     -4.758381  46 C  s         
+   426     -3.605854  42 C  py              440     -3.605854  43 C  py        
+   395      3.381395  39 C  px              409     -3.381395  40 C  px        
+
+ Vector  672  Occ=0.000000D+00  E= 2.092282D+00  Symmetry=ag
+              MO Center=  4.0D-10,  2.1D-12, -1.0D-14, r^2= 9.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      1.448302  16 C  s               158      1.448302  17 C  s         
+   704      1.448302  68 C  s               718      1.448302  69 C  s         
+   118      1.086681  14 C  py              132     -1.086681  15 C  py        
+   734      1.086681  70 C  py              748     -1.086681  71 C  py        
+   278      1.045844  29 C  s               292      1.045844  30 C  s         
+
+ Vector  673  Occ=0.000000D+00  E= 2.092664D+00  Symmetry=b3u
+              MO Center= -1.2D-08, -3.7D-12, -1.4D-11, r^2= 9.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      1.443585  16 C  s               158      1.443585  17 C  s         
+   704     -1.443585  68 C  s               718     -1.443585  69 C  s         
+   118      1.140582  14 C  py              132     -1.140582  15 C  py        
+   734     -1.140582  70 C  py              748      1.140582  71 C  py        
+   117     -1.034669  14 C  px              131     -1.034669  15 C  px        
+
+ Vector  674  Occ=0.000000D+00  E= 2.097955D+00  Symmetry=b3u
+              MO Center=  3.5D-08,  6.7D-09, -3.8D-11, r^2= 3.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   176      0.724229  20 N  s               190      0.724229  21 N  s         
+   672     -0.724229  64 N  s               686     -0.724229  65 N  s         
+   204      0.659502  22 C  s               218      0.659502  23 C  s         
+   644     -0.659502  62 C  s               658     -0.659502  63 C  s         
+   338     -0.626898  35 C  s               352     -0.626898  36 C  s         
+
+ Vector  675  Occ=0.000000D+00  E= 2.100717D+00  Symmetry=b1g
+              MO Center= -1.0D-12, -6.7D-09,  3.8D-12, r^2= 4.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306     -2.879459  31 C  s               320      2.879459  32 C  s         
+   542      2.879459  53 C  s               556     -2.879459  54 C  s         
+   278      2.633673  29 C  s               292     -2.633673  30 C  s         
+   570     -2.633673  55 C  s               584      2.633673  56 C  s         
+   339     -2.570787  35 C  px              353      2.570787  36 C  px        
+
+ Vector  676  Occ=0.000000D+00  E= 2.101426D+00  Symmetry=ag
+              MO Center= -2.8D-08,  5.6D-13, -1.4D-12, r^2= 3.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338      1.268209  35 C  s               352      1.268209  36 C  s         
+   510      1.268209  49 C  s               524      1.268209  50 C  s         
+    98      0.853612  11 N  s               764      0.853612  74 N  s         
+   278      0.793841  29 C  s               292      0.793841  30 C  s         
+   570      0.793841  55 C  s               584      0.793841  56 C  s         
+
+ Vector  677  Occ=0.000000D+00  E= 2.104866D+00  Symmetry=b2u
+              MO Center=  2.1D-12, -4.9D-10,  8.9D-13, r^2= 5.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306     -2.597005  31 C  s               320      2.597005  32 C  s         
+   542     -2.597005  53 C  s               556      2.597005  54 C  s         
+   278      2.570762  29 C  s               292     -2.570762  30 C  s         
+   570      2.570762  55 C  s               584     -2.570762  56 C  s         
+   424      2.383867  42 C  s               438     -2.383867  43 C  s         
+
+ Vector  678  Occ=0.000000D+00  E= 2.106711D+00  Symmetry=b2g
+              MO Center=  6.1D-08,  4.2D-09, -3.9D-13, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   105      0.220351  11 N  d  1            771      0.220351  74 N  d  1      
+    77      0.219141   9 C  d  1             91      0.219141  10 C  d  1      
+   183     -0.218210  20 N  d  1            197     -0.218210  21 N  d  1      
+   679     -0.218210  64 N  d  1            693     -0.218210  65 N  d  1      
+   785      0.219141  75 C  d  1            799      0.219141  76 C  d  1      
+
+ Vector  679  Occ=0.000000D+00  E= 2.108438D+00  Symmetry=b1u
+              MO Center= -6.5D-08,  4.3D-09,  6.1D-13, r^2= 7.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   183     -0.225851  20 N  d  1            197     -0.225851  21 N  d  1      
+   679      0.225851  64 N  d  1            693      0.225851  65 N  d  1      
+   105      0.214118  11 N  d  1            771     -0.214118  74 N  d  1      
+   149     -0.209787  16 C  d -1            163      0.209787  17 C  d -1      
+   709     -0.209786  68 C  d -1            723      0.209786  69 C  d -1      
+
+ Vector  680  Occ=0.000000D+00  E= 2.111291D+00  Symmetry=b3u
+              MO Center=  1.8D-09, -1.5D-11, -9.8D-12, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      1.532929  11 N  s               764     -1.532929  74 N  s         
+   264      1.313025  28 N  s               598     -1.313025  57 N  s         
+   279     -0.950875  29 C  px              293     -0.950875  30 C  px        
+   571     -0.950875  55 C  px              585     -0.950875  56 C  px        
+   117      0.883369  14 C  px              131      0.883369  15 C  px        
+
+ Vector  681  Occ=0.000000D+00  E= 2.123462D+00  Symmetry=b3g
+              MO Center=  4.6D-12, -4.5D-09,  5.0D-14, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   103      0.315697  11 N  d -1            769      0.315697  74 N  d -1      
+    17      0.265294   3 C  d  1             31     -0.265294   4 C  d  1      
+   845     -0.265294  81 C  d  1            859      0.265294  82 C  d  1      
+    75     -0.244041   9 C  d -1             89     -0.244041  10 C  d -1      
+   783     -0.244041  75 C  d -1            797     -0.244041  76 C  d -1      
+
+ Vector  682  Occ=0.000000D+00  E= 2.123698D+00  Symmetry=au
+              MO Center= -1.0D-11, -4.4D-09,  2.2D-14, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   103      0.315876  11 N  d -1            769     -0.315876  74 N  d -1      
+    17      0.265152   3 C  d  1             31     -0.265152   4 C  d  1      
+   845      0.265152  81 C  d  1            859     -0.265152  82 C  d  1      
+    75     -0.243716   9 C  d -1             89     -0.243716  10 C  d -1      
+   783      0.243716  75 C  d -1            797      0.243716  76 C  d -1      
+
+ Vector  683  Occ=0.000000D+00  E= 2.126676D+00  Symmetry=ag
+              MO Center= -6.7D-09, -2.2D-12, -3.0D-13, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      1.203899  28 N  s               598      1.203899  57 N  s         
+    98      1.168637  11 N  s               764      1.168637  74 N  s         
+   424     -1.072271  42 C  s               438     -1.072271  43 C  s         
+   117      0.963448  14 C  px              131      0.963448  15 C  px        
+   733     -0.963448  70 C  px              747     -0.963448  71 C  px        
+
+ Vector  684  Occ=0.000000D+00  E= 2.143075D+00  Symmetry=b2g
+              MO Center= -1.4D-10,  2.6D-10, -2.0D-12, r^2= 2.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   313      0.290831  31 C  d  1            327      0.290831  32 C  d  1      
+   549      0.290831  53 C  d  1            563      0.290831  54 C  d  1      
+   371     -0.271262  37 N  d -1            385      0.271262  38 N  d -1      
+   487      0.271262  47 N  d -1            501     -0.271262  48 N  d -1      
+   283     -0.235258  29 C  d -1            297      0.235258  30 C  d -1      
+
+ Vector  685  Occ=0.000000D+00  E= 2.160426D+00  Symmetry=b1g
+              MO Center= -2.2D-12,  5.8D-10, -5.7D-13, r^2= 4.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396      1.447564  39 C  py              410      1.447564  40 C  py        
+   456     -1.447564  45 C  py              470     -1.447564  46 C  py        
+   340     -1.039134  35 C  py              354     -1.039134  36 C  py        
+   512      1.039134  49 C  py              526      1.039134  50 C  py        
+   425     -0.950820  42 C  px              439      0.950820  43 C  px        
+
+ Vector  686  Occ=0.000000D+00  E= 2.167093D+00  Symmetry=b3u
+              MO Center= -2.2D-10,  2.4D-12, -6.8D-12, r^2= 2.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   366      1.721330  37 N  s               380      1.721330  38 N  s         
+   482     -1.721330  47 N  s               496     -1.721330  48 N  s         
+   264      1.235251  28 N  s               598     -1.235251  57 N  s         
+   338     -1.180125  35 C  s               352     -1.180125  36 C  s         
+   510      1.180125  49 C  s               524      1.180125  50 C  s         
+
+ Vector  687  Occ=0.000000D+00  E= 2.174429D+00  Symmetry=b2u
+              MO Center= -6.4D-08,  1.9D-09,  5.7D-14, r^2= 6.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      1.415655  42 C  s               438     -1.415655  43 C  s         
+   395     -1.035860  39 C  px              409      1.035860  40 C  px        
+   455      1.035860  45 C  px              469     -1.035860  46 C  px        
+   366     -0.862734  37 N  s               380      0.862734  38 N  s         
+   482     -0.862734  47 N  s               496      0.862734  48 N  s         
+
+ Vector  688  Occ=0.000000D+00  E= 2.177732D+00  Symmetry=b1g
+              MO Center=  5.5D-08,  7.7D-10, -1.4D-12, r^2= 4.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   366      1.199658  37 N  s               380     -1.199658  38 N  s         
+   482     -1.199658  47 N  s               496      1.199658  48 N  s         
+   278      1.090613  29 C  s               292     -1.090613  30 C  s         
+   570     -1.090613  55 C  s               584      1.090613  56 C  s         
+   306     -1.053860  31 C  s               320      1.053860  32 C  s         
+
+ Vector  689  Occ=0.000000D+00  E= 2.185737D+00  Symmetry=b2u
+              MO Center=  2.6D-14, -1.8D-10,  1.2D-13, r^2= 8.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306     -1.472488  31 C  s               320      1.472488  32 C  s         
+   542     -1.472488  53 C  s               556      1.472488  54 C  s         
+   278      1.362428  29 C  s               292     -1.362428  30 C  s         
+   570      1.362428  55 C  s               584     -1.362428  56 C  s         
+   339     -1.310780  35 C  px              353      1.310780  36 C  px        
+
+ Vector  690  Occ=0.000000D+00  E= 2.186681D+00  Symmetry=b1g
+              MO Center=  7.7D-09,  6.5D-09, -2.8D-13, r^2= 8.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   339      0.820659  35 C  px              353     -0.820659  36 C  px        
+   511      0.820659  49 C  px              525     -0.820659  50 C  px        
+   306      0.816497  31 C  s               320     -0.816497  32 C  s         
+   542     -0.816497  53 C  s               556      0.816497  54 C  s         
+    10      0.796596   3 C  s                24     -0.796596   4 C  s         
+
+ Vector  691  Occ=0.000000D+00  E= 2.187912D+00  Symmetry=b3u
+              MO Center= -9.5D-08, -9.0D-09,  2.4D-12, r^2= 8.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   233      1.033339  24 C  px              247      1.033339  25 C  px        
+   617      1.033339  60 C  px              631      1.033339  61 C  px        
+   176      0.833982  20 N  s               190      0.833982  21 N  s         
+   672     -0.833982  64 N  s               686     -0.833982  65 N  s         
+   178     -0.635044  20 N  py              192      0.635044  21 N  py        
+
+ Vector  692  Occ=0.000000D+00  E= 2.191444D+00  Symmetry=ag
+              MO Center=  9.3D-08, -1.6D-09, -1.5D-12, r^2= 8.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   233      0.956714  24 C  px              247      0.956714  25 C  px        
+   617     -0.956714  60 C  px              631     -0.956714  61 C  px        
+   176      0.928461  20 N  s               190      0.928461  21 N  s         
+   672      0.928461  64 N  s               686      0.928461  65 N  s         
+   178     -0.702155  20 N  py              192      0.702155  21 N  py        
+
+ Vector  693  Occ=0.000000D+00  E= 2.192748D+00  Symmetry=b3g
+              MO Center= -2.5D-08,  9.3D-11, -9.2D-13, r^2= 3.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   269      0.262715  28 N  d -1            603      0.262715  57 N  d -1      
+   283     -0.234733  29 C  d -1            297     -0.234733  30 C  d -1      
+   575     -0.234733  55 C  d -1            589     -0.234733  56 C  d -1      
+   345     -0.185437  35 C  d  1            359      0.185437  36 C  d  1      
+   429     -0.184680  42 C  d -1            443     -0.184680  43 C  d -1      
+
+ Vector  694  Occ=0.000000D+00  E= 2.196465D+00  Symmetry=au
+              MO Center=  2.5D-08, -4.5D-10, -1.9D-12, r^2= 3.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   269      0.285744  28 N  d -1            603     -0.285744  57 N  d -1      
+   343      0.238725  35 C  d -1            357      0.238725  36 C  d -1      
+   515     -0.238725  49 C  d -1            529     -0.238725  50 C  d -1      
+   283     -0.219330  29 C  d -1            297     -0.219330  30 C  d -1      
+   575      0.219330  55 C  d -1            589      0.219330  56 C  d -1      
+
+ Vector  695  Occ=0.000000D+00  E= 2.197589D+00  Symmetry=b1u
+              MO Center=  1.4D-09, -6.6D-10,  1.7D-12, r^2= 2.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   313      0.335778  31 C  d  1            327      0.335778  32 C  d  1      
+   549     -0.335778  53 C  d  1            563     -0.335778  54 C  d  1      
+   429      0.224407  42 C  d -1            443     -0.224407  43 C  d -1      
+   373     -0.174697  37 N  d  1            387     -0.174697  38 N  d  1      
+   489      0.174697  47 N  d  1            503      0.174697  48 N  d  1      
+
+ Vector  696  Occ=0.000000D+00  E= 2.225670D+00  Symmetry=b1g
+              MO Center= -7.9D-11,  1.5D-09,  2.1D-12, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   178      1.359646  20 N  py              192      1.359646  21 N  py        
+   233     -1.354441  24 C  px              247      1.354441  25 C  px        
+   617     -1.354441  60 C  px              631      1.354441  61 C  px        
+   674     -1.359646  64 N  py              688     -1.359646  65 N  py        
+   176     -0.984000  20 N  s               190      0.984000  21 N  s         
+
+ Vector  697  Occ=0.000000D+00  E= 2.225686D+00  Symmetry=b2u
+              MO Center=  3.4D-11,  1.6D-09,  2.2D-12, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   233     -1.369433  24 C  px              247      1.369433  25 C  px        
+   617      1.369433  60 C  px              631     -1.369433  61 C  px        
+   178      1.351637  20 N  py              192      1.351637  21 N  py        
+   674      1.351637  64 N  py              688      1.351637  65 N  py        
+   176     -0.971088  20 N  s               190      0.971088  21 N  s         
+
+ Vector  698  Occ=0.000000D+00  E= 2.234806D+00  Symmetry=b3u
+              MO Center=  1.5D-07, -1.9D-09,  1.1D-11, r^2= 3.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   117      0.804166  14 C  px              131      0.804166  15 C  px        
+   733      0.804166  70 C  px              747      0.804166  71 C  px        
+   339     -0.689121  35 C  px              353     -0.689121  36 C  px        
+   511     -0.689121  49 C  px              525     -0.689121  50 C  px        
+   232      0.649182  24 C  s               246      0.649182  25 C  s         
+
+ Vector  699  Occ=0.000000D+00  E= 2.237822D+00  Symmetry=ag
+              MO Center= -1.5D-07, -3.7D-10,  9.1D-13, r^2= 4.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      2.165498  42 C  s               438      2.165498  43 C  s         
+   306     -0.997396  31 C  s               320     -0.997396  32 C  s         
+   542     -0.997396  53 C  s               556     -0.997396  54 C  s         
+   264     -0.958995  28 N  s               598     -0.958995  57 N  s         
+   307     -0.946246  31 C  px              321     -0.946246  32 C  px        
+
+ Vector  700  Occ=0.000000D+00  E= 2.265624D+00  Symmetry=b2g
+              MO Center= -6.3D-09, -6.1D-09,  1.1D-12, r^2= 8.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   121      0.267292  14 C  d -1            135     -0.267292  15 C  d -1      
+   737     -0.267292  70 C  d -1            751      0.267292  71 C  d -1      
+    49      0.247999   7 C  d  1             63      0.247999   8 C  d  1      
+   813      0.247999  77 C  d  1            827      0.247999  78 C  d  1      
+   237      0.232682  24 C  d -1            251     -0.232682  25 C  d -1      
+
+ Vector  701  Occ=0.000000D+00  E= 2.267257D+00  Symmetry=au
+              MO Center=  7.5D-10,  6.1D-09,  3.7D-13, r^2= 4.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   343      0.284446  35 C  d -1            357      0.284446  36 C  d -1      
+   515     -0.284446  49 C  d -1            529     -0.284446  50 C  d -1      
+   237      0.226380  24 C  d -1            251      0.226380  25 C  d -1      
+   621     -0.226380  60 C  d -1            635     -0.226380  61 C  d -1      
+   121      0.210830  14 C  d -1            135      0.210830  15 C  d -1      
+
+ Vector  702  Occ=0.000000D+00  E= 2.269773D+00  Symmetry=b2u
+              MO Center=  2.0D-10, -2.5D-10,  3.5D-14, r^2= 5.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      2.598831  29 C  s               292     -2.598831  30 C  s         
+   570      2.598831  55 C  s               584     -2.598831  56 C  s         
+   306     -2.231384  31 C  s               320      2.231384  32 C  s         
+   542     -2.231384  53 C  s               556      2.231384  54 C  s         
+   340     -1.288942  35 C  py              354     -1.288942  36 C  py        
+
+ Vector  703  Occ=0.000000D+00  E= 2.274405D+00  Symmetry=b1g
+              MO Center=  1.2D-12,  1.6D-09, -1.7D-12, r^2= 5.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      2.236477  29 C  s               292     -2.236477  30 C  s         
+   570     -2.236477  55 C  s               584      2.236477  56 C  s         
+   306     -1.878740  31 C  s               320      1.878740  32 C  s         
+   542      1.878740  53 C  s               556     -1.878740  54 C  s         
+    44      1.094460   7 C  py               58      1.094460   8 C  py        
+
+ Vector  704  Occ=0.000000D+00  E= 2.274858D+00  Symmetry=b1u
+              MO Center=  5.7D-09, -2.5D-09,  4.9D-13, r^2= 8.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      0.280559   7 C  d  1             63      0.280559   8 C  d  1      
+   813     -0.280559  77 C  d  1            827     -0.280559  78 C  d  1      
+   121      0.256103  14 C  d -1            135     -0.256103  15 C  d -1      
+   737      0.256103  70 C  d -1            751     -0.256103  71 C  d -1      
+   237      0.193412  24 C  d -1            251     -0.193412  25 C  d -1      
+
+ Vector  705  Occ=0.000000D+00  E= 2.278325D+00  Symmetry=b3g
+              MO Center= -6.8D-10,  2.6D-09, -1.3D-12, r^2= 5.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   121      0.247556  14 C  d -1            135      0.247556  15 C  d -1      
+   237      0.248370  24 C  d -1            251      0.248370  25 C  d -1      
+   621      0.248370  60 C  d -1            635      0.248370  61 C  d -1      
+   737      0.247556  70 C  d -1            751      0.247556  71 C  d -1      
+   343      0.236971  35 C  d -1            357      0.236971  36 C  d -1      
+
+ Vector  706  Occ=0.000000D+00  E= 2.283983D+00  Symmetry=b3u
+              MO Center= -5.2D-09, -4.1D-11, -9.7D-12, r^2= 2.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306      1.703484  31 C  s               320      1.703484  32 C  s         
+   542     -1.703484  53 C  s               556     -1.703484  54 C  s         
+   339      0.892115  35 C  px              353      0.892115  36 C  px        
+   511      0.892115  49 C  px              525      0.892115  50 C  px        
+   278     -0.822416  29 C  s               292     -0.822416  30 C  s         
+
+ Vector  707  Occ=0.000000D+00  E= 2.302348D+00  Symmetry=b3g
+              MO Center= -5.1D-09, -1.1D-10,  1.7D-14, r^2= 2.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   399      0.389190  39 C  d -1            413      0.389190  40 C  d -1      
+   459      0.389190  45 C  d -1            473      0.389190  46 C  d -1      
+   343      0.294757  35 C  d -1            357      0.294757  36 C  d -1      
+   515      0.294757  49 C  d -1            529      0.294757  50 C  d -1      
+   269      0.153261  28 N  d -1            603      0.153261  57 N  d -1      
+
+ Vector  708  Occ=0.000000D+00  E= 2.305250D+00  Symmetry=ag
+              MO Center=  1.2D-08, -1.1D-10,  3.8D-13, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      1.778184  42 C  s               438      1.778184  43 C  s         
+    70      1.387965   9 C  s                84      1.387965  10 C  s         
+   778      1.387965  75 C  s               792      1.387965  76 C  s         
+   306     -1.137597  31 C  s               320     -1.137597  32 C  s         
+   542     -1.137597  53 C  s               556     -1.137597  54 C  s         
+
+ Vector  709  Occ=0.000000D+00  E= 2.306653D+00  Symmetry=b3u
+              MO Center= -1.2D-09,  7.6D-10,  9.5D-13, r^2= 8.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      2.122426   9 C  s                84      2.122426  10 C  s         
+   778     -2.122426  75 C  s               792     -2.122426  76 C  s         
+   233      1.623091  24 C  px              247      1.623091  25 C  px        
+   617      1.623091  60 C  px              631      1.623091  61 C  px        
+   278     -1.581500  29 C  s               292     -1.581500  30 C  s         
+
+ Vector  710  Occ=0.000000D+00  E= 2.312470D+00  Symmetry=au
+              MO Center=  2.3D-09, -4.9D-10, -5.6D-13, r^2= 6.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   183      0.233926  20 N  d  1            197     -0.233926  21 N  d  1      
+   679      0.233926  64 N  d  1            693     -0.233926  65 N  d  1      
+   121     -0.205477  14 C  d -1            135     -0.205477  15 C  d -1      
+   737      0.205477  70 C  d -1            751      0.205477  71 C  d -1      
+   211      0.190104  22 C  d  1            225     -0.190104  23 C  d  1      
+
+ Vector  711  Occ=0.000000D+00  E= 2.313430D+00  Symmetry=ag
+              MO Center= -4.7D-09, -5.1D-10,  2.2D-13, r^2= 5.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      2.505481  29 C  s               292      2.505481  30 C  s         
+   570      2.505481  55 C  s               584      2.505481  56 C  s         
+    70     -2.269165   9 C  s                84     -2.269165  10 C  s         
+   778     -2.269165  75 C  s               792     -2.269165  76 C  s         
+   306     -1.778356  31 C  s               320     -1.778356  32 C  s         
+
+ Vector  712  Occ=0.000000D+00  E= 2.318154D+00  Symmetry=b2g
+              MO Center=  1.1D-07,  1.6D-09, -1.3D-10, r^2= 4.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   431      0.323403  42 C  d  1            445      0.323403  43 C  d  1      
+    49      0.259320   7 C  d  1             63      0.259320   8 C  d  1      
+   813      0.259320  77 C  d  1            827      0.259320  78 C  d  1      
+   313      0.222654  31 C  d  1            327      0.222654  32 C  d  1      
+   549      0.222654  53 C  d  1            563      0.222654  54 C  d  1      
+
+ Vector  713  Occ=0.000000D+00  E= 2.324938D+00  Symmetry=b3u
+              MO Center= -1.0D-09, -1.7D-10,  5.3D-11, r^2= 6.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      2.375017  29 C  s               292      2.375017  30 C  s         
+   570     -2.375017  55 C  s               584     -2.375017  56 C  s         
+    70     -1.932176   9 C  s                84     -1.932176  10 C  s         
+   778      1.932176  75 C  s               792      1.932176  76 C  s         
+   117     -1.408639  14 C  px              131     -1.408639  15 C  px        
+
+ Vector  714  Occ=0.000000D+00  E= 2.333216D+00  Symmetry=b3g
+              MO Center=  5.6D-09, -2.6D-10, -1.3D-12, r^2= 6.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   183      0.259956  20 N  d  1            197     -0.259956  21 N  d  1      
+   679     -0.259956  64 N  d  1            693      0.259956  65 N  d  1      
+   399     -0.247195  39 C  d -1            413     -0.247195  40 C  d -1      
+   459     -0.247195  45 C  d -1            473     -0.247195  46 C  d -1      
+   151      0.240587  16 C  d  1            165     -0.240587  17 C  d  1      
+
+ Vector  715  Occ=0.000000D+00  E= 2.336226D+00  Symmetry=b1u
+              MO Center= -7.0D-08, -1.9D-10, -1.2D-12, r^2= 9.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      0.350170   7 C  d  1             63      0.350170   8 C  d  1      
+   813     -0.350170  77 C  d  1            827     -0.350170  78 C  d  1      
+   105      0.247113  11 N  d  1            771     -0.247113  74 N  d  1      
+   237     -0.215965  24 C  d -1            251      0.215965  25 C  d -1      
+   621     -0.215965  60 C  d -1            635      0.215965  61 C  d -1      
+
+ Vector  716  Occ=0.000000D+00  E= 2.336532D+00  Symmetry=ag
+              MO Center=  8.8D-10,  2.5D-10, -1.2D-13, r^2= 4.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      1.463727  29 C  s               292      1.463727  30 C  s         
+   570      1.463727  55 C  s               584      1.463727  56 C  s         
+   308      1.178859  31 C  py              322     -1.178859  32 C  py        
+   544      1.178859  53 C  py              558     -1.178859  54 C  py        
+   264     -1.126462  28 N  s               598     -1.126462  57 N  s         
+
+ Vector  717  Occ=0.000000D+00  E= 2.340104D+00  Symmetry=b2g
+              MO Center=  7.9D-09,  1.6D-09, -7.6D-13, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   151      0.228874  16 C  d  1            165      0.228874  17 C  d  1      
+   711      0.228874  68 C  d  1            725      0.228874  69 C  d  1      
+   271      0.219440  28 N  d  1            605      0.219440  57 N  d  1      
+    49     -0.200272   7 C  d  1             63     -0.200272   8 C  d  1      
+   813     -0.200272  77 C  d  1            827     -0.200272  78 C  d  1      
+
+ Vector  718  Occ=0.000000D+00  E= 2.342067D+00  Symmetry=b1u
+              MO Center= -9.9D-08,  1.2D-09, -7.5D-13, r^2= 7.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   211      0.314548  22 C  d  1            225      0.314548  23 C  d  1      
+   651     -0.314548  62 C  d  1            665     -0.314548  63 C  d  1      
+   151      0.307269  16 C  d  1            165      0.307269  17 C  d  1      
+   711     -0.307269  68 C  d  1            725     -0.307269  69 C  d  1      
+   183      0.282757  20 N  d  1            197      0.282757  21 N  d  1      
+
+ Vector  719  Occ=0.000000D+00  E= 2.343520D+00  Symmetry=b2g
+              MO Center=  8.0D-08,  4.1D-10, -1.9D-12, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   211      0.264888  22 C  d  1            225      0.264888  23 C  d  1      
+   651      0.264888  62 C  d  1            665      0.264888  63 C  d  1      
+   105      0.226883  11 N  d  1            771      0.226883  74 N  d  1      
+   151      0.218993  16 C  d  1            165      0.218993  17 C  d  1      
+   711      0.218993  68 C  d  1            725      0.218993  69 C  d  1      
+
+ Vector  720  Occ=0.000000D+00  E= 2.345033D+00  Symmetry=b2u
+              MO Center= -2.0D-10,  4.1D-13,  7.1D-13, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278     -2.331998  29 C  s               292      2.331998  30 C  s         
+   570     -2.331998  55 C  s               584      2.331998  56 C  s         
+    70      2.307470   9 C  s                84     -2.307470  10 C  s         
+   778      2.307470  75 C  s               792     -2.307470  76 C  s         
+   117      1.320240  14 C  px              131     -1.320240  15 C  px        
+
+ Vector  721  Occ=0.000000D+00  E= 2.345194D+00  Symmetry=b1g
+              MO Center= -1.3D-11, -1.6D-10,  1.4D-13, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      2.645582  29 C  s               292     -2.645582  30 C  s         
+   570     -2.645582  55 C  s               584      2.645582  56 C  s         
+    70     -2.389815   9 C  s                84      2.389815  10 C  s         
+   778      2.389815  75 C  s               792     -2.389815  76 C  s         
+   233     -1.377861  24 C  px              247      1.377861  25 C  px        
+
+ Vector  722  Occ=0.000000D+00  E= 2.356263D+00  Symmetry=b2u
+              MO Center=  5.8D-11, -2.9D-10, -4.4D-13, r^2= 7.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      3.341375   9 C  s                84     -3.341375  10 C  s         
+   778      3.341375  75 C  s               792     -3.341375  76 C  s         
+    44      2.248965   7 C  py               58      2.248965   8 C  py        
+   808      2.248965  77 C  py              822      2.248965  78 C  py        
+    72      1.338223   9 C  py               86      1.338223  10 C  py        
+
+ Vector  723  Occ=0.000000D+00  E= 2.357784D+00  Symmetry=b1g
+              MO Center= -2.3D-10, -3.7D-10, -4.0D-13, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      3.360825   9 C  s                84     -3.360825  10 C  s         
+   778     -3.360825  75 C  s               792      3.360825  76 C  s         
+    44      2.224570   7 C  py               58      2.224570   8 C  py        
+   808     -2.224570  77 C  py              822     -2.224570  78 C  py        
+   339      1.394897  35 C  px              353     -1.394897  36 C  px        
+
+ Vector  724  Occ=0.000000D+00  E= 2.358438D+00  Symmetry=au
+              MO Center= -2.2D-09, -3.2D-09,  8.1D-14, r^2= 6.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   151      0.249380  16 C  d  1            165     -0.249380  17 C  d  1      
+   711      0.249380  68 C  d  1            725     -0.249380  69 C  d  1      
+   103     -0.215040  11 N  d -1            769      0.215040  74 N  d -1      
+   211      0.189670  22 C  d  1            225     -0.189670  23 C  d  1      
+   651      0.189670  62 C  d  1            665     -0.189670  63 C  d  1      
+
+ Vector  725  Occ=0.000000D+00  E= 2.369964D+00  Symmetry=ag
+              MO Center=  9.7D-10, -3.7D-11,  1.8D-13, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      1.680762   9 C  s                84      1.680762  10 C  s         
+   778      1.680762  75 C  s               792      1.680762  76 C  s         
+   278      1.665014  29 C  s               292      1.665014  30 C  s         
+   570      1.665014  55 C  s               584      1.665014  56 C  s         
+    71      1.172707   9 C  px               85      1.172707  10 C  px        
+
+ Vector  726  Occ=0.000000D+00  E= 2.370205D+00  Symmetry=b3u
+              MO Center= -1.9D-09, -1.9D-09,  3.6D-12, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      1.674402   9 C  s                84      1.674402  10 C  s         
+   278      1.674101  29 C  s               292      1.674101  30 C  s         
+   570     -1.674101  55 C  s               584     -1.674101  56 C  s         
+   778     -1.674402  75 C  s               792     -1.674402  76 C  s         
+    71      1.170703   9 C  px               85      1.170703  10 C  px        
+
+ Vector  727  Occ=0.000000D+00  E= 2.377633D+00  Symmetry=b3g
+              MO Center= -4.2D-09, -8.3D-11, -5.4D-13, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.403740   3 C  d -1             29      0.403740   4 C  d -1      
+   843      0.403740  81 C  d -1            857      0.403740  82 C  d -1      
+   103      0.338255  11 N  d -1            769      0.338255  74 N  d -1      
+    47      0.209787   7 C  d -1             61      0.209787   8 C  d -1      
+   811      0.209787  77 C  d -1            825      0.209787  78 C  d -1      
+
+ Vector  728  Occ=0.000000D+00  E= 2.381313D+00  Symmetry=au
+              MO Center=  4.4D-09,  3.2D-09, -3.4D-13, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.384371   3 C  d -1             29      0.384371   4 C  d -1      
+   843     -0.384371  81 C  d -1            857     -0.384371  82 C  d -1      
+   103      0.298169  11 N  d -1            769     -0.298169  74 N  d -1      
+   211      0.228527  22 C  d  1            225     -0.228527  23 C  d  1      
+   651      0.228527  62 C  d  1            665     -0.228527  63 C  d  1      
+
+ Vector  729  Occ=0.000000D+00  E= 2.385060D+00  Symmetry=b3u
+              MO Center=  3.7D-10,  1.7D-10,  6.5D-13, r^2= 8.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      2.034416   9 C  s                84      2.034416  10 C  s         
+   778     -2.034416  75 C  s               792     -2.034416  76 C  s         
+   278      1.450981  29 C  s               292      1.450981  30 C  s         
+   570     -1.450981  55 C  s               584     -1.450981  56 C  s         
+    44      1.129013   7 C  py               58     -1.129013   8 C  py        
+
+ Vector  730  Occ=0.000000D+00  E= 2.385211D+00  Symmetry=ag
+              MO Center=  4.8D-09, -2.1D-13,  1.4D-12, r^2= 8.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      2.026823   9 C  s                84      2.026823  10 C  s         
+   778      2.026823  75 C  s               792      2.026823  76 C  s         
+   278      1.431972  29 C  s               292      1.431972  30 C  s         
+   570      1.431972  55 C  s               584      1.431972  56 C  s         
+   144     -1.136951  16 C  s               158     -1.136951  17 C  s         
+
+ Vector  731  Occ=0.000000D+00  E= 2.389794D+00  Symmetry=b2g
+              MO Center= -8.1D-10,  2.8D-10, -3.5D-13, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   373      0.418893  37 N  d  1            387      0.418893  38 N  d  1      
+   489      0.418893  47 N  d  1            503      0.418893  48 N  d  1      
+   401      0.302868  39 C  d  1            415      0.302868  40 C  d  1      
+   461      0.302868  45 C  d  1            475      0.302868  46 C  d  1      
+   431      0.238802  42 C  d  1            445      0.238802  43 C  d  1      
+
+ Vector  732  Occ=0.000000D+00  E= 2.394423D+00  Symmetry=b2u
+              MO Center=  1.5D-10, -1.9D-11, -3.1D-14, r^2= 4.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      3.756074  29 C  s               292     -3.756074  30 C  s         
+   570      3.756074  55 C  s               584     -3.756074  56 C  s         
+   307      2.273857  31 C  px              321     -2.273857  32 C  px        
+   543     -2.273857  53 C  px              557      2.273857  54 C  px        
+   424      1.961238  42 C  s               438     -1.961238  43 C  s         
+
+ Vector  733  Occ=0.000000D+00  E= 2.395622D+00  Symmetry=b3g
+              MO Center= -2.6D-10, -2.2D-09,  1.2D-13, r^2= 4.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   151      0.261474  16 C  d  1            165     -0.261474  17 C  d  1      
+   711     -0.261474  68 C  d  1            725      0.261474  69 C  d  1      
+   211      0.224656  22 C  d  1            225     -0.224656  23 C  d  1      
+   651     -0.224656  62 C  d  1            665      0.224656  63 C  d  1      
+   311     -0.218894  31 C  d -1            325     -0.218894  32 C  d -1      
+
+ Vector  734  Occ=0.000000D+00  E= 2.403169D+00  Symmetry=b1g
+              MO Center= -3.5D-11,  1.8D-10,  4.6D-13, r^2= 8.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      2.846953  29 C  s               292     -2.846953  30 C  s         
+   570     -2.846953  55 C  s               584      2.846953  56 C  s         
+   307      1.769056  31 C  px              321     -1.769056  32 C  px        
+   543      1.769056  53 C  px              557     -1.769056  54 C  px        
+   338     -1.367914  35 C  s               352      1.367914  36 C  s         
+
+ Vector  735  Occ=0.000000D+00  E= 2.404486D+00  Symmetry=b2u
+              MO Center=  4.5D-11,  3.5D-11,  5.8D-13, r^2= 9.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      2.293214   9 C  s                84     -2.293214  10 C  s         
+   778      2.293214  75 C  s               792     -2.293214  76 C  s         
+    44      1.293641   7 C  py               58      1.293641   8 C  py        
+   808      1.293641  77 C  py              822      1.293641  78 C  py        
+   117      1.251880  14 C  px              131     -1.251880  15 C  px        
+
+ Vector  736  Occ=0.000000D+00  E= 2.407025D+00  Symmetry=b1g
+              MO Center=  7.4D-10,  1.9D-09,  6.9D-13, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      3.214305   9 C  s                84     -3.214305  10 C  s         
+   778     -3.214305  75 C  s               792      3.214305  76 C  s         
+   278      2.546931  29 C  s               292     -2.546931  30 C  s         
+   570     -2.546931  55 C  s               584      2.546931  56 C  s         
+    10     -1.869643   3 C  s                24      1.869643   4 C  s         
+
+ Vector  737  Occ=0.000000D+00  E= 2.409154D+00  Symmetry=b1u
+              MO Center= -1.6D-08,  1.9D-09,  3.5D-13, r^2= 3.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   271      0.307347  28 N  d  1            605     -0.307347  57 N  d  1      
+   373      0.260367  37 N  d  1            387      0.260367  38 N  d  1      
+   489     -0.260367  47 N  d  1            503     -0.260367  48 N  d  1      
+   345      0.255360  35 C  d  1            359      0.255360  36 C  d  1      
+   517     -0.255360  49 C  d  1            531     -0.255360  50 C  d  1      
+
+ Vector  738  Occ=0.000000D+00  E= 2.428961D+00  Symmetry=b2u
+              MO Center=  2.0D-11,  1.3D-10, -1.4D-13, r^2= 5.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      3.685987   9 C  s                84     -3.685987  10 C  s         
+   778      3.685987  75 C  s               792     -3.685987  76 C  s         
+   424     -3.017160  42 C  s               438      3.017160  43 C  s         
+    10     -2.263925   3 C  s                24      2.263925   4 C  s         
+   838     -2.263925  81 C  s               852      2.263925  82 C  s         
+
+ Vector  739  Occ=0.000000D+00  E= 2.437275D+00  Symmetry=ag
+              MO Center=  3.9D-07, -6.4D-09,  1.1D-12, r^2= 6.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      2.845298  29 C  s               292      2.845298  30 C  s         
+   570      2.845299  55 C  s               584      2.845299  56 C  s         
+    70     -2.231509   9 C  s                84     -2.231509  10 C  s         
+   778     -2.231510  75 C  s               792     -2.231510  76 C  s         
+   204     -1.860500  22 C  s               218     -1.860500  23 C  s         
+
+ Vector  740  Occ=0.000000D+00  E= 2.438113D+00  Symmetry=b3u
+              MO Center= -4.0D-07,  4.9D-11,  3.3D-11, r^2= 6.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      2.872738  29 C  s               292      2.872738  30 C  s         
+   570     -2.872738  55 C  s               584     -2.872738  56 C  s         
+    70     -2.191197   9 C  s                84     -2.191197  10 C  s         
+   778      2.191197  75 C  s               792      2.191197  76 C  s         
+   204     -1.845673  22 C  s               218     -1.845673  23 C  s         
+
+ Vector  741  Occ=0.000000D+00  E= 2.442212D+00  Symmetry=b1g
+              MO Center=  3.7D-11,  1.1D-09,  1.1D-13, r^2= 5.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      3.342791   9 C  s                84     -3.342791  10 C  s         
+   778     -3.342791  75 C  s               792      3.342791  76 C  s         
+   306     -2.025710  31 C  s               320      2.025710  32 C  s         
+   542      2.025710  53 C  s               556     -2.025710  54 C  s         
+    10     -2.013293   3 C  s                24      2.013293   4 C  s         
+
+ Vector  742  Occ=0.000000D+00  E= 2.446248D+00  Symmetry=b2g
+              MO Center=  4.2D-09,  6.4D-10,  2.2D-12, r^2= 2.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   431      0.426487  42 C  d  1            445      0.426487  43 C  d  1      
+   401      0.264566  39 C  d  1            415      0.264566  40 C  d  1      
+   461      0.264566  45 C  d  1            475      0.264566  46 C  d  1      
+   271     -0.246832  28 N  d  1            605     -0.246832  57 N  d  1      
+   311     -0.195253  31 C  d -1            325      0.195253  32 C  d -1      
+
+ Vector  743  Occ=0.000000D+00  E= 2.448108D+00  Symmetry=b1u
+              MO Center= -1.8D-08,  5.4D-11, -1.3D-13, r^2= 6.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   401      0.406666  39 C  d  1            415      0.406666  40 C  d  1      
+   461     -0.406666  45 C  d  1            475     -0.406666  46 C  d  1      
+   373      0.326754  37 N  d  1            387      0.326754  38 N  d  1      
+   489     -0.326754  47 N  d  1            503     -0.326754  48 N  d  1      
+   429      0.305118  42 C  d -1            443     -0.305118  43 C  d -1      
+
+ Vector  744  Occ=0.000000D+00  E= 2.468362D+00  Symmetry=au
+              MO Center=  9.7D-10,  9.9D-10, -6.1D-13, r^2= 4.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   269      0.346474  28 N  d -1            603     -0.346474  57 N  d -1      
+   239      0.218273  24 C  d  1            253     -0.218273  25 C  d  1      
+   623      0.218273  60 C  d  1            637     -0.218273  61 C  d  1      
+   311      0.181865  31 C  d -1            325      0.181865  32 C  d -1      
+   547     -0.181865  53 C  d -1            561     -0.181865  54 C  d -1      
+
+ Vector  745  Occ=0.000000D+00  E= 2.474534D+00  Symmetry=b2u
+              MO Center=  5.1D-11, -1.9D-10,  2.1D-12, r^2= 2.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      5.449857  42 C  s               438     -5.449857  43 C  s         
+   396      3.478784  39 C  py              410      3.478784  40 C  py        
+   456      3.478784  45 C  py              470      3.478784  46 C  py        
+   306     -2.572837  31 C  s               320      2.572837  32 C  s         
+   542     -2.572837  53 C  s               556      2.572837  54 C  s         
+
+ Vector  746  Occ=0.000000D+00  E= 2.476797D+00  Symmetry=b3u
+              MO Center=  2.3D-09, -1.3D-11,  4.6D-12, r^2= 3.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306      1.869891  31 C  s               320      1.869891  32 C  s         
+   542     -1.869891  53 C  s               556     -1.869891  54 C  s         
+   204      1.287503  22 C  s               218      1.287503  23 C  s         
+   644     -1.287503  62 C  s               658     -1.287503  63 C  s         
+   338     -1.215434  35 C  s               352     -1.215434  36 C  s         
+
+ Vector  747  Occ=0.000000D+00  E= 2.477775D+00  Symmetry=b3g
+              MO Center= -4.9D-10, -7.2D-11,  2.5D-15, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.358447   3 C  d -1             29      0.358447   4 C  d -1      
+   843      0.358447  81 C  d -1            857      0.358447  82 C  d -1      
+   123      0.215156  14 C  d  1            137     -0.215156  15 C  d  1      
+   739     -0.215156  70 C  d  1            753      0.215156  71 C  d  1      
+    47     -0.212943   7 C  d -1             61     -0.212943   8 C  d -1      
+
+ Vector  748  Occ=0.000000D+00  E= 2.479798D+00  Symmetry=ag
+              MO Center=  3.5D-10, -3.1D-11, -3.1D-13, r^2= 3.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306      1.598021  31 C  s               320      1.598021  32 C  s         
+   542      1.598021  53 C  s               556      1.598021  54 C  s         
+   424      1.391998  42 C  s               438      1.391998  43 C  s         
+   204      1.133324  22 C  s               218      1.133324  23 C  s         
+   366     -1.130081  37 N  s               380     -1.130081  38 N  s         
+
+ Vector  749  Occ=0.000000D+00  E= 2.480212D+00  Symmetry=au
+              MO Center= -5.0D-11, -4.3D-10, -1.2D-13, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.328205   3 C  d -1             29      0.328205   4 C  d -1      
+   843     -0.328205  81 C  d -1            857     -0.328205  82 C  d -1      
+    47     -0.213436   7 C  d -1             61     -0.213436   8 C  d -1      
+   811      0.213436  77 C  d -1            825      0.213436  78 C  d -1      
+    17     -0.194676   3 C  d  1             31      0.194676   4 C  d  1      
+
+ Vector  750  Occ=0.000000D+00  E= 2.494048D+00  Symmetry=b1u
+              MO Center= -5.9D-08,  7.2D-10, -6.6D-13, r^2= 8.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   123      0.298500  14 C  d  1            137      0.298500  15 C  d  1      
+   739     -0.298500  70 C  d  1            753     -0.298500  71 C  d  1      
+   105      0.288638  11 N  d  1            771     -0.288638  74 N  d  1      
+    47     -0.251962   7 C  d -1             61      0.251962   8 C  d -1      
+   811     -0.251962  77 C  d -1            825      0.251962  78 C  d -1      
+
+ Vector  751  Occ=0.000000D+00  E= 2.495958D+00  Symmetry=b2g
+              MO Center=  5.7D-08,  3.3D-10,  6.7D-14, r^2= 8.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   123      0.303586  14 C  d  1            137      0.303586  15 C  d  1      
+   739      0.303586  70 C  d  1            753      0.303586  71 C  d  1      
+   105      0.295242  11 N  d  1            771      0.295242  74 N  d  1      
+    47     -0.257871   7 C  d -1             61      0.257871   8 C  d -1      
+   811      0.257871  77 C  d -1            825     -0.257871  78 C  d -1      
+
+ Vector  752  Occ=0.000000D+00  E= 2.498157D+00  Symmetry=b2u
+              MO Center=  6.0D-11,  7.4D-09, -8.7D-14, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      4.161678   9 C  s                84     -4.161678  10 C  s         
+   278     -4.180111  29 C  s               292      4.180111  30 C  s         
+   570     -4.180111  55 C  s               584      4.180111  56 C  s         
+   778      4.161678  75 C  s               792     -4.161678  76 C  s         
+   424      2.861766  42 C  s               438     -2.861766  43 C  s         
+
+ Vector  753  Occ=0.000000D+00  E= 2.501763D+00  Symmetry=b3g
+              MO Center= -5.9D-11, -1.1D-10, -1.2D-12, r^2= 3.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   269      0.362628  28 N  d -1            603      0.362628  57 N  d -1      
+   239      0.242684  24 C  d  1            253     -0.242684  25 C  d  1      
+   623     -0.242684  60 C  d  1            637      0.242684  61 C  d  1      
+   313      0.222883  31 C  d  1            327     -0.222883  32 C  d  1      
+   549     -0.222883  53 C  d  1            563      0.222883  54 C  d  1      
+
+ Vector  754  Occ=0.000000D+00  E= 2.503380D+00  Symmetry=b1g
+              MO Center=  2.2D-11, -1.7D-10,  3.5D-13, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278     -4.022300  29 C  s               292      4.022300  30 C  s         
+   570      4.022300  55 C  s               584     -4.022300  56 C  s         
+    70      3.969507   9 C  s                84     -3.969507  10 C  s         
+   778     -3.969507  75 C  s               792      3.969507  76 C  s         
+   204      2.833714  22 C  s               218     -2.833714  23 C  s         
+
+ Vector  755  Occ=0.000000D+00  E= 2.527809D+00  Symmetry=ag
+              MO Center=  1.6D-10, -5.8D-11, -1.2D-12, r^2= 9.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144     -0.940507  16 C  s               158     -0.940507  17 C  s         
+   704     -0.940507  68 C  s               718     -0.940507  69 C  s         
+    10      0.884135   3 C  s                24      0.884135   4 C  s         
+   838      0.884135  81 C  s               852      0.884135  82 C  s         
+    44     -0.878496   7 C  py               58      0.878496   8 C  py        
+
+ Vector  756  Occ=0.000000D+00  E= 2.529030D+00  Symmetry=b3u
+              MO Center=  4.9D-09,  6.3D-11, -1.4D-12, r^2= 1.0D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144     -1.042815  16 C  s               158     -1.042815  17 C  s         
+   704      1.042815  68 C  s               718      1.042815  69 C  s         
+    10      0.971160   3 C  s                24      0.971160   4 C  s         
+   838     -0.971160  81 C  s               852     -0.971160  82 C  s         
+    44     -0.905845   7 C  py               58      0.905845   8 C  py        
+
+ Vector  757  Occ=0.000000D+00  E= 2.542570D+00  Symmetry=b1u
+              MO Center=  1.2D-08, -2.7D-10,  1.7D-11, r^2= 4.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   239      0.284399  24 C  d  1            253      0.284399  25 C  d  1      
+   623     -0.284399  60 C  d  1            637     -0.284399  61 C  d  1      
+   345     -0.274176  35 C  d  1            359     -0.274176  36 C  d  1      
+   517      0.274176  49 C  d  1            531      0.274176  50 C  d  1      
+   371     -0.173482  37 N  d -1            385      0.173482  38 N  d -1      
+
+ Vector  758  Occ=0.000000D+00  E= 2.546783D+00  Symmetry=ag
+              MO Center=  8.5D-09, -1.8D-09, -1.8D-11, r^2= 3.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      1.727748  29 C  s               292      1.727748  30 C  s         
+   570      1.727748  55 C  s               584      1.727748  56 C  s         
+   424     -1.479455  42 C  s               438     -1.479455  43 C  s         
+   308      1.419633  31 C  py              322     -1.419633  32 C  py        
+   544      1.419633  53 C  py              558     -1.419633  54 C  py        
+
+ Vector  759  Occ=0.000000D+00  E= 2.551144D+00  Symmetry=b2g
+              MO Center= -1.2D-08, -1.1D-10,  2.2D-12, r^2= 3.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   345     -0.284092  35 C  d  1            359     -0.284092  36 C  d  1      
+   517     -0.284092  49 C  d  1            531     -0.284092  50 C  d  1      
+   239      0.270672  24 C  d  1            253      0.270672  25 C  d  1      
+   623      0.270672  60 C  d  1            637      0.270672  61 C  d  1      
+   371     -0.196637  37 N  d -1            385      0.196637  38 N  d -1      
+
+ Vector  760  Occ=0.000000D+00  E= 2.563615D+00  Symmetry=b1g
+              MO Center= -1.8D-10, -7.4D-10,  2.2D-13, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      1.462593   3 C  s                24     -1.462593   4 C  s         
+   838     -1.462593  81 C  s               852      1.462593  82 C  s         
+   395     -1.393065  39 C  px              409      1.393065  40 C  px        
+   455     -1.393065  45 C  px              469      1.393065  46 C  px        
+    43      1.282382   7 C  px               57     -1.282382   8 C  px        
+
+ Vector  761  Occ=0.000000D+00  E= 2.567435D+00  Symmetry=b2u
+              MO Center= -4.3D-11,  2.1D-09,  6.4D-13, r^2= 8.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   339      2.285909  35 C  px              353     -2.285909  36 C  px        
+   511     -2.285909  49 C  px              525      2.285909  50 C  px        
+   424     -2.151259  42 C  s               438      2.151259  43 C  s         
+   307      1.861786  31 C  px              321     -1.861786  32 C  px        
+   543     -1.861786  53 C  px              557      1.861786  54 C  px        
+
+ Vector  762  Occ=0.000000D+00  E= 2.567492D+00  Symmetry=au
+              MO Center= -6.6D-09, -3.9D-09,  1.0D-12, r^2= 8.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      0.221956   7 C  d  1             63     -0.221956   8 C  d  1      
+   813      0.221956  77 C  d  1            827     -0.221956  78 C  d  1      
+   237     -0.198479  24 C  d -1            251     -0.198479  25 C  d -1      
+   621      0.198479  60 C  d -1            635      0.198479  61 C  d -1      
+   121      0.195594  14 C  d -1            135      0.195594  15 C  d -1      
+
+ Vector  763  Occ=0.000000D+00  E= 2.571218D+00  Symmetry=b3u
+              MO Center= -9.0D-09, -8.3D-12, -3.5D-12, r^2= 3.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278     -1.975388  29 C  s               292     -1.975388  30 C  s         
+   570      1.975388  55 C  s               584      1.975388  56 C  s         
+   264      1.894180  28 N  s               598     -1.894180  57 N  s         
+   308     -1.765499  31 C  py              322      1.765499  32 C  py        
+   544      1.765499  53 C  py              558     -1.765499  54 C  py        
+
+ Vector  764  Occ=0.000000D+00  E= 2.577918D+00  Symmetry=b3g
+              MO Center=  5.9D-09, -5.2D-10,  9.6D-13, r^2= 8.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      0.254531   7 C  d  1             63     -0.254531   8 C  d  1      
+   813     -0.254531  77 C  d  1            827      0.254531  78 C  d  1      
+    17      0.199843   3 C  d  1             31     -0.199843   4 C  d  1      
+   845     -0.199843  81 C  d  1            859      0.199843  82 C  d  1      
+   103     -0.190308  11 N  d -1            769     -0.190308  74 N  d -1      
+
+ Vector  765  Occ=0.000000D+00  E= 2.582649D+00  Symmetry=b1g
+              MO Center= -1.1D-11, -9.5D-12,  4.2D-13, r^2= 3.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   366      2.787628  37 N  s               380     -2.787628  38 N  s         
+   482     -2.787628  47 N  s               496      2.787628  48 N  s         
+   396      2.383595  39 C  py              410      2.383595  40 C  py        
+   456     -2.383595  45 C  py              470     -2.383595  46 C  py        
+   395      2.344065  39 C  px              409     -2.344065  40 C  px        
+
+ Vector  766  Occ=0.000000D+00  E= 2.594686D+00  Symmetry=b2u
+              MO Center=  1.6D-11,  1.5D-10, -8.8D-13, r^2= 4.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      2.181278  42 C  s               438     -2.181278  43 C  s         
+   339     -1.823895  35 C  px              353      1.823895  36 C  px        
+   395     -1.820613  39 C  px              409      1.820613  40 C  px        
+   455      1.820613  45 C  px              469     -1.820613  46 C  px        
+   511      1.823895  49 C  px              525     -1.823895  50 C  px        
+
+ Vector  767  Occ=0.000000D+00  E= 2.608991D+00  Symmetry=b1g
+              MO Center= -2.7D-11, -2.3D-10, -7.7D-13, r^2= 5.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   339      2.860769  35 C  px              353     -2.860769  36 C  px        
+   511      2.860769  49 C  px              525     -2.860769  50 C  px        
+   366     -2.515932  37 N  s               380      2.515932  38 N  s         
+   482      2.515932  47 N  s               496     -2.515932  48 N  s         
+   307      2.318613  31 C  px              321     -2.318613  32 C  px        
+
+ Vector  768  Occ=0.000000D+00  E= 2.612722D+00  Symmetry=b2u
+              MO Center= -1.8D-11,  6.9D-11,  7.2D-14, r^2= 2.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   394      3.718641  39 C  s               408     -3.718641  40 C  s         
+   454      3.718641  45 C  s               468     -3.718641  46 C  s         
+   424     -3.547744  42 C  s               438      3.547744  43 C  s         
+   366      3.403913  37 N  s               380     -3.403913  38 N  s         
+   482      3.403913  47 N  s               496     -3.403913  48 N  s         
+
+ Vector  769  Occ=0.000000D+00  E= 2.613821D+00  Symmetry=b1u
+              MO Center= -1.5D-07,  9.4D-11,  1.0D-13, r^2= 7.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   121      0.284953  14 C  d -1            135     -0.284953  15 C  d -1      
+   737      0.284953  70 C  d -1            751     -0.284953  71 C  d -1      
+   237     -0.279024  24 C  d -1            251      0.279024  25 C  d -1      
+   621     -0.279024  60 C  d -1            635      0.279024  61 C  d -1      
+   183     -0.232790  20 N  d  1            197     -0.232790  21 N  d  1      
+
+ Vector  770  Occ=0.000000D+00  E= 2.613870D+00  Symmetry=b2g
+              MO Center=  1.5D-07,  8.0D-11,  4.9D-14, r^2= 7.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   121      0.285227  14 C  d -1            135     -0.285227  15 C  d -1      
+   737     -0.285227  70 C  d -1            751      0.285227  71 C  d -1      
+   237     -0.278447  24 C  d -1            251      0.278447  25 C  d -1      
+   621      0.278447  60 C  d -1            635     -0.278447  61 C  d -1      
+   183     -0.233564  20 N  d  1            197     -0.233564  21 N  d  1      
+
+ Vector  771  Occ=0.000000D+00  E= 2.624424D+00  Symmetry=au
+              MO Center= -1.5D-09, -7.3D-11, -1.0D-13, r^2= 6.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      0.244358   7 C  d  1             63     -0.244358   8 C  d  1      
+   813      0.244358  77 C  d  1            827     -0.244358  78 C  d  1      
+   345     -0.231238  35 C  d  1            359      0.231238  36 C  d  1      
+   517     -0.231238  49 C  d  1            531      0.231238  50 C  d  1      
+   399     -0.216918  39 C  d -1            413     -0.216918  40 C  d -1      
+
+ Vector  772  Occ=0.000000D+00  E= 2.642544D+00  Symmetry=ag
+              MO Center=  1.3D-10,  2.8D-12,  1.3D-12, r^2= 8.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      2.590689   9 C  s                84      2.590689  10 C  s         
+   778      2.590689  75 C  s               792      2.590689  76 C  s         
+    98     -2.259240  11 N  s               764     -2.259240  74 N  s         
+   176     -1.523546  20 N  s               190     -1.523546  21 N  s         
+   672     -1.523546  64 N  s               686     -1.523546  65 N  s         
+
+ Vector  773  Occ=0.000000D+00  E= 2.643632D+00  Symmetry=b3g
+              MO Center=  2.0D-09,  2.3D-10, -3.5D-15, r^2= 8.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      0.265760   7 C  d  1             63     -0.265760   8 C  d  1      
+   813     -0.265760  77 C  d  1            827      0.265760  78 C  d  1      
+   103     -0.236644  11 N  d -1            769     -0.236644  74 N  d -1      
+   121     -0.196971  14 C  d -1            135     -0.196971  15 C  d -1      
+   737     -0.196971  70 C  d -1            751     -0.196971  71 C  d -1      
+
+ Vector  774  Occ=0.000000D+00  E= 2.643804D+00  Symmetry=b3u
+              MO Center=  3.6D-10,  1.0D-10,  2.8D-13, r^2= 7.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      2.403458   9 C  s                84      2.403458  10 C  s         
+   778     -2.403458  75 C  s               792     -2.403458  76 C  s         
+    98     -2.044509  11 N  s               764      2.044509  74 N  s         
+   176     -1.556594  20 N  s               190     -1.556594  21 N  s         
+   672      1.556594  64 N  s               686      1.556594  65 N  s         
+
+ Vector  775  Occ=0.000000D+00  E= 2.647531D+00  Symmetry=au
+              MO Center=  7.1D-10,  3.3D-10,  8.9D-13, r^2= 2.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   431      0.395048  42 C  d  1            445     -0.395048  43 C  d  1      
+   401      0.328507  39 C  d  1            415     -0.328507  40 C  d  1      
+   461      0.328507  45 C  d  1            475     -0.328507  46 C  d  1      
+   373      0.220910  37 N  d  1            387     -0.220910  38 N  d  1      
+   489      0.220910  47 N  d  1            503     -0.220910  48 N  d  1      
+
+ Vector  776  Occ=0.000000D+00  E= 2.663288D+00  Symmetry=au
+              MO Center=  2.7D-09, -1.5D-09,  1.7D-13, r^2= 5.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   183      0.247677  20 N  d  1            197     -0.247677  21 N  d  1      
+   679      0.247677  64 N  d  1            693     -0.247677  65 N  d  1      
+   121     -0.201946  14 C  d -1            135     -0.201946  15 C  d -1      
+   737      0.201946  70 C  d -1            751      0.201946  71 C  d -1      
+   237      0.195231  24 C  d -1            251      0.195231  25 C  d -1      
+
+ Vector  777  Occ=0.000000D+00  E= 2.674677D+00  Symmetry=b1g
+              MO Center= -1.1D-11,  5.2D-11, -3.4D-13, r^2= 8.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      2.455398   3 C  s                24     -2.455398   4 C  s         
+   838     -2.455398  81 C  s               852      2.455398  82 C  s         
+    70     -2.225320   9 C  s                84      2.225320  10 C  s         
+   778      2.225320  75 C  s               792     -2.225320  76 C  s         
+   176      1.906800  20 N  s               190     -1.906800  21 N  s         
+
+ Vector  778  Occ=0.000000D+00  E= 2.674892D+00  Symmetry=b2u
+              MO Center=  5.6D-12, -4.2D-10, -3.1D-13, r^2= 8.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      2.508405   3 C  s                24     -2.508405   4 C  s         
+   838      2.508405  81 C  s               852     -2.508405  82 C  s         
+    70     -2.308076   9 C  s                84      2.308076  10 C  s         
+   778     -2.308076  75 C  s               792      2.308076  76 C  s         
+   424     -1.811608  42 C  s               438      1.811608  43 C  s         
+
+ Vector  779  Occ=0.000000D+00  E= 2.683377D+00  Symmetry=b3u
+              MO Center=  2.1D-10,  2.4D-12,  3.3D-12, r^2= 5.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204     -2.359296  22 C  s               218     -2.359296  23 C  s         
+   644      2.359296  62 C  s               658      2.359296  63 C  s         
+   144      2.203481  16 C  s               158      2.203481  17 C  s         
+   704     -2.203481  68 C  s               718     -2.203481  69 C  s         
+   264     -2.095468  28 N  s               598      2.095468  57 N  s         
+
+ Vector  780  Occ=0.000000D+00  E= 2.685676D+00  Symmetry=b3g
+              MO Center= -2.3D-09, -9.2D-10,  8.7D-12, r^2= 3.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   239      0.266813  24 C  d  1            253     -0.266813  25 C  d  1      
+   623     -0.266813  60 C  d  1            637      0.266813  61 C  d  1      
+   401     -0.237834  39 C  d  1            415      0.237834  40 C  d  1      
+   461      0.237834  45 C  d  1            475     -0.237834  46 C  d  1      
+   283     -0.204040  29 C  d -1            297     -0.204040  30 C  d -1      
+
+ Vector  781  Occ=0.000000D+00  E= 2.687010D+00  Symmetry=ag
+              MO Center=  3.3D-11,  2.0D-11, -1.9D-13, r^2= 5.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      2.517026  28 N  s               598      2.517026  57 N  s         
+   204      2.372340  22 C  s               218      2.372340  23 C  s         
+   644      2.372340  62 C  s               658      2.372340  63 C  s         
+   144     -2.211039  16 C  s               158     -2.211039  17 C  s         
+   704     -2.211039  68 C  s               718     -2.211039  69 C  s         
+
+ Vector  782  Occ=0.000000D+00  E= 2.687881D+00  Symmetry=b2u
+              MO Center=  1.1D-10, -6.7D-10, -8.6D-12, r^2= 3.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      4.349199  42 C  s               438     -4.349199  43 C  s         
+   340     -3.479486  35 C  py              354     -3.479486  36 C  py        
+   366     -3.470905  37 N  s               380      3.470905  38 N  s         
+   482     -3.470905  47 N  s               496      3.470905  48 N  s         
+   512     -3.479486  49 C  py              526     -3.479486  50 C  py        
+
+ Vector  783  Occ=0.000000D+00  E= 2.688044D+00  Symmetry=b1g
+              MO Center=  1.8D-12,  5.5D-11, -9.2D-13, r^2= 4.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      3.295600  29 C  s               292     -3.295600  30 C  s         
+   570     -3.295600  55 C  s               584      3.295600  56 C  s         
+   340     -2.541207  35 C  py              354     -2.541207  36 C  py        
+   512      2.541207  49 C  py              526      2.541207  50 C  py        
+   144      2.282498  16 C  s               158     -2.282498  17 C  s         
+
+ Vector  784  Occ=0.000000D+00  E= 2.702959D+00  Symmetry=b3g
+              MO Center=  9.9D-10, -9.2D-11,  1.6D-13, r^2= 3.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   345      0.318171  35 C  d  1            359     -0.318171  36 C  d  1      
+   517     -0.318171  49 C  d  1            531      0.318171  50 C  d  1      
+   269      0.316126  28 N  d -1            603      0.316126  57 N  d -1      
+   313      0.294630  31 C  d  1            327     -0.294630  32 C  d  1      
+   549     -0.294630  53 C  d  1            563      0.294630  54 C  d  1      
+
+ Vector  785  Occ=0.000000D+00  E= 2.716666D+00  Symmetry=au
+              MO Center= -9.7D-09, -1.5D-09,  2.1D-13, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   103      0.254599  11 N  d -1            769     -0.254599  74 N  d -1      
+   269     -0.227321  28 N  d -1            603      0.227321  57 N  d -1      
+   431      0.218056  42 C  d  1            445     -0.218056  43 C  d  1      
+    47      0.206879   7 C  d -1             61      0.206879   8 C  d -1      
+   811     -0.206879  77 C  d -1            825     -0.206879  78 C  d -1      
+
+ Vector  786  Occ=0.000000D+00  E= 2.732531D+00  Symmetry=b2u
+              MO Center= -1.4D-11,  1.7D-10, -6.5D-13, r^2= 3.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      3.136136  29 C  s               292     -3.136136  30 C  s         
+   570      3.136136  55 C  s               584     -3.136136  56 C  s         
+   394      2.097108  39 C  s               408     -2.097108  40 C  s         
+   454      2.097108  45 C  s               468     -2.097108  46 C  s         
+   233     -2.021163  24 C  px              247      2.021163  25 C  px        
+
+ Vector  787  Occ=0.000000D+00  E= 2.732913D+00  Symmetry=b3g
+              MO Center= -4.5D-09, -3.5D-09, -5.1D-14, r^2= 9.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   103      0.307666  11 N  d -1            769      0.307666  74 N  d -1      
+   123      0.293138  14 C  d  1            137     -0.293138  15 C  d  1      
+   739     -0.293138  70 C  d  1            753      0.293138  71 C  d  1      
+    47      0.256892   7 C  d -1             61      0.256892   8 C  d -1      
+   811      0.256892  77 C  d -1            825      0.256892  78 C  d -1      
+
+ Vector  788  Occ=0.000000D+00  E= 2.738833D+00  Symmetry=au
+              MO Center=  1.2D-08,  3.9D-11, -2.3D-13, r^2= 6.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   123      0.235873  14 C  d  1            137     -0.235873  15 C  d  1      
+   739      0.235873  70 C  d  1            753     -0.235873  71 C  d  1      
+   103      0.233535  11 N  d -1            769     -0.233535  74 N  d -1      
+   269      0.226820  28 N  d -1            603     -0.226820  57 N  d -1      
+   239     -0.212183  24 C  d  1            253      0.212183  25 C  d  1      
+
+ Vector  789  Occ=0.000000D+00  E= 2.738995D+00  Symmetry=ag
+              MO Center= -7.8D-11,  4.2D-11, -3.5D-13, r^2= 2.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      1.773166  29 C  s               292      1.773166  30 C  s         
+   570      1.773166  55 C  s               584      1.773166  56 C  s         
+   306     -1.602317  31 C  s               320     -1.602317  32 C  s         
+   542     -1.602317  53 C  s               556     -1.602317  54 C  s         
+   366      1.301559  37 N  s               380      1.301559  38 N  s         
+
+ Vector  790  Occ=0.000000D+00  E= 2.745881D+00  Symmetry=b1u
+              MO Center=  1.9D-12,  2.9D-09,  1.1D-14, r^2= 8.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.324212   7 C  d -1             61     -0.324212   8 C  d -1      
+   811      0.324212  77 C  d -1            825     -0.324212  78 C  d -1      
+   105     -0.288463  11 N  d  1            771      0.288463  74 N  d  1      
+   123      0.247804  14 C  d  1            137      0.247804  15 C  d  1      
+   739     -0.247804  70 C  d  1            753     -0.247804  71 C  d  1      
+
+ Vector  791  Occ=0.000000D+00  E= 2.746040D+00  Symmetry=b2g
+              MO Center= -5.3D-11,  1.7D-09, -3.1D-14, r^2= 8.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.327202   7 C  d -1             61     -0.327202   8 C  d -1      
+   811     -0.327202  77 C  d -1            825      0.327202  78 C  d -1      
+   105     -0.291073  11 N  d  1            771     -0.291073  74 N  d  1      
+   123      0.250835  14 C  d  1            137      0.250835  15 C  d  1      
+   739      0.250835  70 C  d  1            753      0.250835  71 C  d  1      
+
+ Vector  792  Occ=0.000000D+00  E= 2.759090D+00  Symmetry=b1u
+              MO Center=  3.1D-07,  1.3D-09, -1.2D-12, r^2= 5.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   311      0.321868  31 C  d -1            325     -0.321868  32 C  d -1      
+   547      0.321868  53 C  d -1            561     -0.321868  54 C  d -1      
+   239     -0.265623  24 C  d  1            253     -0.265623  25 C  d  1      
+   623      0.265623  60 C  d  1            637      0.265623  61 C  d  1      
+   271      0.263042  28 N  d  1            605     -0.263042  57 N  d  1      
+
+ Vector  793  Occ=0.000000D+00  E= 2.759400D+00  Symmetry=b2g
+              MO Center= -3.1D-07,  2.0D-11, -4.3D-12, r^2= 5.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   311      0.324917  31 C  d -1            325     -0.324917  32 C  d -1      
+   547     -0.324917  53 C  d -1            561      0.324917  54 C  d -1      
+   239     -0.266551  24 C  d  1            253     -0.266551  25 C  d  1      
+   271      0.265424  28 N  d  1            605      0.265424  57 N  d  1      
+   623     -0.266551  60 C  d  1            637     -0.266551  61 C  d  1      
+
+ Vector  794  Occ=0.000000D+00  E= 2.768827D+00  Symmetry=ag
+              MO Center= -1.3D-10, -8.3D-13,  8.1D-13, r^2= 1.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      2.588864  42 C  s               438      2.588864  43 C  s         
+   366     -2.331144  37 N  s               380     -2.331144  38 N  s         
+   482     -2.331144  47 N  s               496     -2.331144  48 N  s         
+   264     -2.242132  28 N  s               598     -2.242132  57 N  s         
+   338      1.583532  35 C  s               352      1.583532  36 C  s         
+
+ Vector  795  Occ=0.000000D+00  E= 2.769674D+00  Symmetry=b3u
+              MO Center=  2.0D-10,  1.2D-11,  2.9D-11, r^2= 2.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   366      3.078773  37 N  s               380      3.078773  38 N  s         
+   482     -3.078773  47 N  s               496     -3.078773  48 N  s         
+   264      2.145055  28 N  s               598     -2.145055  57 N  s         
+   394     -1.672516  39 C  s               408     -1.672516  40 C  s         
+   454      1.672516  45 C  s               468      1.672516  46 C  s         
+
+ Vector  796  Occ=0.000000D+00  E= 2.785025D+00  Symmetry=b1g
+              MO Center= -4.0D-12, -8.5D-11, -5.0D-13, r^2= 2.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396      4.450544  39 C  py              410      4.450544  40 C  py        
+   456     -4.450544  45 C  py              470     -4.450544  46 C  py        
+   366      3.358138  37 N  s               380     -3.358138  38 N  s         
+   482     -3.358138  47 N  s               496      3.358138  48 N  s         
+   339     -3.049458  35 C  px              353      3.049458  36 C  px        
+
+ Vector  797  Occ=0.000000D+00  E= 2.829051D+00  Symmetry=ag
+              MO Center= -2.6D-07, -4.6D-09, -5.4D-13, r^2= 6.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      3.200870  11 N  s               764      3.200870  74 N  s         
+   176     -2.733791  20 N  s               190     -2.733791  21 N  s         
+   672     -2.733791  64 N  s               686     -2.733791  65 N  s         
+   264      2.132209  28 N  s               598      2.132209  57 N  s         
+   424      1.328436  42 C  s               438      1.328436  43 C  s         
+
+ Vector  798  Occ=0.000000D+00  E= 2.831214D+00  Symmetry=b3u
+              MO Center=  2.5D-07, -9.9D-12,  2.3D-11, r^2= 6.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      3.147839  11 N  s               764     -3.147839  74 N  s         
+   176     -2.794106  20 N  s               190     -2.794106  21 N  s         
+   672      2.794106  64 N  s               686      2.794106  65 N  s         
+   264      1.674154  28 N  s               598     -1.674154  57 N  s         
+   366     -1.494734  37 N  s               380     -1.494734  38 N  s         
+
+ Vector  799  Occ=0.000000D+00  E= 2.831517D+00  Symmetry=b3g
+              MO Center=  1.0D-09,  1.5D-10,  1.8D-13, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   373      0.378734  37 N  d  1            387     -0.378734  38 N  d  1      
+   489     -0.378734  47 N  d  1            503      0.378734  48 N  d  1      
+   343      0.346268  35 C  d -1            357      0.346268  36 C  d -1      
+   515      0.346268  49 C  d -1            529      0.346268  50 C  d -1      
+   345      0.266093  35 C  d  1            359     -0.266093  36 C  d  1      
+
+ Vector  800  Occ=0.000000D+00  E= 2.835478D+00  Symmetry=b1g
+              MO Center= -5.1D-13, -7.7D-11,  1.1D-12, r^2= 1.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338      3.666411  35 C  s               352     -3.666411  36 C  s         
+   510     -3.666411  49 C  s               524      3.666411  50 C  s         
+   340      2.678720  35 C  py              354      2.678720  36 C  py        
+   512     -2.678720  49 C  py              526     -2.678720  50 C  py        
+   278     -1.603708  29 C  s               292      1.603708  30 C  s         
+
+ Vector  801  Occ=0.000000D+00  E= 2.847923D+00  Symmetry=b3u
+              MO Center=  2.7D-09, -6.2D-13,  6.3D-12, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      2.754784  16 C  s               158      2.754784  17 C  s         
+   704     -2.754784  68 C  s               718     -2.754784  69 C  s         
+   204     -2.550451  22 C  s               218     -2.550451  23 C  s         
+   644      2.550451  62 C  s               658      2.550451  63 C  s         
+   264      2.018380  28 N  s               598     -2.018380  57 N  s         
+
+ Vector  802  Occ=0.000000D+00  E= 2.850358D+00  Symmetry=ag
+              MO Center=  3.1D-11,  2.5D-11,  9.9D-15, r^2= 6.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      2.826922  16 C  s               158      2.826922  17 C  s         
+   704      2.826922  68 C  s               718      2.826922  69 C  s         
+   204     -2.784427  22 C  s               218     -2.784427  23 C  s         
+   644     -2.784427  62 C  s               658     -2.784427  63 C  s         
+    98     -2.097012  11 N  s               764     -2.097012  74 N  s         
+
+ Vector  803  Occ=0.000000D+00  E= 2.857969D+00  Symmetry=au
+              MO Center= -1.3D-09,  1.4D-10,  1.2D-15, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   399     -0.341914  39 C  d -1            413     -0.341914  40 C  d -1      
+   459      0.341914  45 C  d -1            473      0.341914  46 C  d -1      
+   373      0.328870  37 N  d  1            387     -0.328870  38 N  d  1      
+   489      0.328870  47 N  d  1            503     -0.328870  48 N  d  1      
+   343      0.291608  35 C  d -1            357      0.291608  36 C  d -1      
+
+ Vector  804  Occ=0.000000D+00  E= 2.858310D+00  Symmetry=b3u
+              MO Center=  6.3D-09, -2.8D-12, -5.3D-12, r^2= 4.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306      1.537783  31 C  s               320      1.537783  32 C  s         
+   542     -1.537783  53 C  s               556     -1.537783  54 C  s         
+   204      1.476278  22 C  s               218      1.476278  23 C  s         
+   644     -1.476278  62 C  s               658     -1.476278  63 C  s         
+    98      1.343121  11 N  s               764     -1.343121  74 N  s         
+
+ Vector  805  Occ=0.000000D+00  E= 2.866054D+00  Symmetry=b2u
+              MO Center=  2.9D-11,  4.5D-09,  8.7D-14, r^2= 8.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      3.950914   3 C  s                24     -3.950914   4 C  s         
+   838      3.950914  81 C  s               852     -3.950914  82 C  s         
+   338      2.475002  35 C  s               352     -2.475002  36 C  s         
+   510      2.475002  49 C  s               524     -2.475002  50 C  s         
+   116      2.091637  14 C  s               130     -2.091637  15 C  s         
+
+ Vector  806  Occ=0.000000D+00  E= 2.868765D+00  Symmetry=b1g
+              MO Center=  8.6D-11, -3.4D-11,  1.1D-14, r^2= 8.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      3.959319   3 C  s                24     -3.959319   4 C  s         
+   838     -3.959319  81 C  s               852      3.959319  82 C  s         
+   338      2.188994  35 C  s               352     -2.188994  36 C  s         
+   510     -2.188994  49 C  s               524      2.188994  50 C  s         
+   116      2.079375  14 C  s               130     -2.079375  15 C  s         
+
+ Vector  807  Occ=0.000000D+00  E= 2.882583D+00  Symmetry=ag
+              MO Center= -8.4D-08,  2.1D-08,  4.7D-14, r^2= 8.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204      1.605482  22 C  s               218      1.605482  23 C  s         
+   644      1.605482  62 C  s               658      1.605482  63 C  s         
+   144     -1.152053  16 C  s               158     -1.152053  17 C  s         
+   704     -1.152053  68 C  s               718     -1.152053  69 C  s         
+   232     -1.006605  24 C  s               246     -1.006605  25 C  s         
+
+ Vector  808  Occ=0.000000D+00  E= 2.886157D+00  Symmetry=b3u
+              MO Center=  9.3D-08,  3.8D-09, -1.7D-13, r^2= 7.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204     -1.891719  22 C  s               218     -1.891719  23 C  s         
+   644      1.891719  62 C  s               658      1.891719  63 C  s         
+   144      1.774668  16 C  s               158      1.774668  17 C  s         
+   704     -1.774668  68 C  s               718     -1.774668  69 C  s         
+   145      0.771477  16 C  px              159      0.771477  17 C  px        
+
+ Vector  809  Occ=0.000000D+00  E= 2.886796D+00  Symmetry=b2u
+              MO Center= -1.4D-11, -2.2D-08,  1.8D-13, r^2= 7.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      2.660800  16 C  s               158     -2.660800  17 C  s         
+   704      2.660800  68 C  s               718     -2.660800  69 C  s         
+   204     -2.538767  22 C  s               218      2.538767  23 C  s         
+   644     -2.538767  62 C  s               658      2.538767  63 C  s         
+   338     -2.066624  35 C  s               352      2.066624  36 C  s         
+
+ Vector  810  Occ=0.000000D+00  E= 2.894331D+00  Symmetry=ag
+              MO Center= -5.1D-08, -3.1D-10,  9.4D-14, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      1.984012  16 C  s               158      1.984012  17 C  s         
+   704      1.984012  68 C  s               718      1.984012  69 C  s         
+   204     -1.559380  22 C  s               218     -1.559380  23 C  s         
+   644     -1.559380  62 C  s               658     -1.559380  63 C  s         
+   278      1.502614  29 C  s               292      1.502614  30 C  s         
+
+ Vector  811  Occ=0.000000D+00  E= 2.895845D+00  Symmetry=b1g
+              MO Center=  2.1D-11, -4.1D-09,  1.5D-14, r^2= 7.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      2.451392  16 C  s               158     -2.451392  17 C  s         
+   704     -2.451392  68 C  s               718      2.451392  69 C  s         
+   204     -2.225689  22 C  s               218      2.225689  23 C  s         
+   644      2.225689  62 C  s               658     -2.225689  63 C  s         
+   278      2.034975  29 C  s               292     -2.034975  30 C  s         
+
+ Vector  812  Occ=0.000000D+00  E= 2.907918D+00  Symmetry=b3u
+              MO Center=  4.1D-08,  1.9D-11,  2.1D-12, r^2= 5.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      2.135632  29 C  s               292      2.135632  30 C  s         
+   570     -2.135632  55 C  s               584     -2.135632  56 C  s         
+   306     -1.804314  31 C  s               320     -1.804314  32 C  s         
+   542      1.804314  53 C  s               556      1.804314  54 C  s         
+   144      1.453156  16 C  s               158      1.453156  17 C  s         
+
+ Vector  813  Occ=0.000000D+00  E= 2.917857D+00  Symmetry=b1g
+              MO Center=  5.0D-08, -5.3D-10,  4.5D-13, r^2= 3.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   394      2.867592  39 C  s               408     -2.867592  40 C  s         
+   454     -2.867592  45 C  s               468      2.867592  46 C  s         
+   396      2.329562  39 C  py              410      2.329562  40 C  py        
+   456     -2.329562  45 C  py              470     -2.329562  46 C  py        
+    10     -1.999171   3 C  s                24      1.999171   4 C  s         
+
+ Vector  814  Occ=0.000000D+00  E= 2.926643D+00  Symmetry=ag
+              MO Center= -2.5D-10,  7.3D-12, -1.4D-12, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      6.298133  42 C  s               438      6.298133  43 C  s         
+   394     -3.872545  39 C  s               408     -3.872545  40 C  s         
+   454     -3.872545  45 C  s               468     -3.872545  46 C  s         
+   426      2.462828  42 C  py              440     -2.462828  43 C  py        
+   395     -1.736979  39 C  px              409     -1.736979  40 C  px        
+
+ Vector  815  Occ=0.000000D+00  E= 2.928812D+00  Symmetry=b2u
+              MO Center= -3.9D-08,  8.1D-10, -1.7D-13, r^2= 8.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      3.142586   3 C  s                24     -3.142586   4 C  s         
+   838      3.142586  81 C  s               852     -3.142586  82 C  s         
+    42     -2.481795   7 C  s                56      2.481795   8 C  s         
+   806     -2.481795  77 C  s               820      2.481795  78 C  s         
+   232     -1.847420  24 C  s               246      1.847420  25 C  s         
+
+ Vector  816  Occ=0.000000D+00  E= 2.941760D+00  Symmetry=b2u
+              MO Center=  3.1D-11,  2.8D-10,  2.4D-13, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424     -2.761398  42 C  s               438      2.761398  43 C  s         
+   306      2.741194  31 C  s               320     -2.741194  32 C  s         
+   542      2.741194  53 C  s               556     -2.741194  54 C  s         
+   338     -2.452977  35 C  s               352      2.452977  36 C  s         
+   510     -2.452977  49 C  s               524      2.452977  50 C  s         
+
+ Vector  817  Occ=0.000000D+00  E= 2.944281D+00  Symmetry=b1g
+              MO Center=  3.9D-11,  1.4D-09,  3.2D-15, r^2= 6.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      2.995250   3 C  s                24     -2.995250   4 C  s         
+   838     -2.995250  81 C  s               852      2.995250  82 C  s         
+    42     -2.844633   7 C  s                56      2.844633   8 C  s         
+   806      2.844633  77 C  s               820     -2.844633  78 C  s         
+   232     -2.072938  24 C  s               246      2.072938  25 C  s         
+
+ Vector  818  Occ=0.000000D+00  E= 2.946596D+00  Symmetry=b3u
+              MO Center=  8.9D-10,  2.4D-10, -2.5D-12, r^2= 8.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      3.060053   9 C  s                84      3.060053  10 C  s         
+   778     -3.060053  75 C  s               792     -3.060053  76 C  s         
+    42     -2.611002   7 C  s                56     -2.611002   8 C  s         
+   806      2.611002  77 C  s               820      2.611002  78 C  s         
+   116     -2.473889  14 C  s               130     -2.473889  15 C  s         
+
+ Vector  819  Occ=0.000000D+00  E= 2.946796D+00  Symmetry=ag
+              MO Center=  1.1D-09,  3.3D-11,  9.4D-14, r^2= 9.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      3.077266   9 C  s                84      3.077266  10 C  s         
+   778      3.077266  75 C  s               792      3.077266  76 C  s         
+    42     -2.688478   7 C  s                56     -2.688478   8 C  s         
+   806     -2.688478  77 C  s               820     -2.688478  78 C  s         
+   116     -2.370881  14 C  s               130     -2.370881  15 C  s         
+
+ Vector  820  Occ=0.000000D+00  E= 2.947256D+00  Symmetry=b1g
+              MO Center=  2.3D-11, -1.8D-10,  1.1D-14, r^2= 1.1D+02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338      1.351861  35 C  s               352     -1.351861  36 C  s         
+   510     -1.351861  49 C  s               524      1.351861  50 C  s         
+   306     -1.297467  31 C  s               320      1.297467  32 C  s         
+   542      1.297467  53 C  s               556     -1.297467  54 C  s         
+   100     -1.240605  11 N  py              766      1.240605  74 N  py        
+
+ Vector  821  Occ=0.000000D+00  E= 2.951510D+00  Symmetry=b2u
+              MO Center= -8.5D-09, -6.7D-10,  1.3D-13, r^2= 8.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      3.414959  42 C  s               438     -3.414959  43 C  s         
+   338      2.801640  35 C  s               352     -2.801640  36 C  s         
+   510      2.801640  49 C  s               524     -2.801640  50 C  s         
+   394     -2.194460  39 C  s               408      2.194460  40 C  s         
+   454     -2.194460  45 C  s               468      2.194460  46 C  s         
+
+ Vector  822  Occ=0.000000D+00  E= 2.976944D+00  Symmetry=b2u
+              MO Center= -2.8D-09,  1.4D-09, -2.0D-13, r^2= 3.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338      3.651616  35 C  s               352     -3.651616  36 C  s         
+   510      3.651616  49 C  s               524     -3.651616  50 C  s         
+   340      3.620904  35 C  py              354      3.620904  36 C  py        
+   512      3.620904  49 C  py              526      3.620904  50 C  py        
+   394     -3.575031  39 C  s               408      3.575031  40 C  s         
+
+ Vector  823  Occ=0.000000D+00  E= 2.978779D+00  Symmetry=b1g
+              MO Center= -6.0D-12, -2.6D-11,  3.3D-14, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278     -2.097177  29 C  s               292      2.097177  30 C  s         
+   570      2.097177  55 C  s               584     -2.097177  56 C  s         
+   232      2.020308  24 C  s               246     -2.020308  25 C  s         
+   616     -2.020308  60 C  s               630      2.020308  61 C  s         
+    70      1.778020   9 C  s                84     -1.778020  10 C  s         
+
+ Vector  824  Occ=0.000000D+00  E= 2.984772D+00  Symmetry=b3u
+              MO Center=  1.4D-10,  1.1D-10, -1.4D-13, r^2= 7.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      2.135173  11 N  s               306     -2.143977  31 C  s         
+   320     -2.143977  32 C  s               542      2.143977  53 C  s         
+   556      2.143977  54 C  s               764     -2.135173  74 N  s         
+   176      1.705927  20 N  s               190      1.705927  21 N  s         
+   672     -1.705927  64 N  s               686     -1.705927  65 N  s         
+
+ Vector  825  Occ=0.000000D+00  E= 2.985855D+00  Symmetry=ag
+              MO Center=  9.4D-11,  1.0D-12,  3.0D-13, r^2= 8.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    98      2.195263  11 N  s               764      2.195263  74 N  s         
+   204     -1.584652  22 C  s               218     -1.584652  23 C  s         
+   644     -1.584652  62 C  s               658     -1.584652  63 C  s         
+   176      1.469443  20 N  s               190      1.469443  21 N  s         
+   672      1.469443  64 N  s               686      1.469443  65 N  s         
+
+ Vector  826  Occ=0.000000D+00  E= 2.987586D+00  Symmetry=b3u
+              MO Center= -4.4D-10, -2.4D-10, -7.0D-12, r^2= 5.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      2.466799  28 N  s               598     -2.466799  57 N  s         
+   232     -2.231967  24 C  s               246     -2.231967  25 C  s         
+   616      2.231967  60 C  s               630      2.231967  61 C  s         
+   278      2.217346  29 C  s               292      2.217346  30 C  s         
+   570     -2.217346  55 C  s               584     -2.217346  56 C  s         
+
+ Vector  827  Occ=0.000000D+00  E= 2.987919D+00  Symmetry=b2u
+              MO Center=  4.6D-11, -2.8D-10,  3.0D-16, r^2= 7.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338     -2.870434  35 C  s               352      2.870434  36 C  s         
+   510     -2.870434  49 C  s               524      2.870434  50 C  s         
+   232     -2.791952  24 C  s               246      2.791952  25 C  s         
+   616     -2.791952  60 C  s               630      2.791952  61 C  s         
+   116      2.731916  14 C  s               130     -2.731916  15 C  s         
+
+ Vector  828  Occ=0.000000D+00  E= 2.995278D+00  Symmetry=ag
+              MO Center=  4.3D-11, -6.1D-13, -7.7D-14, r^2= 4.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   264      2.964625  28 N  s               598      2.964625  57 N  s         
+   278      2.767189  29 C  s               292      2.767189  30 C  s         
+   570      2.767189  55 C  s               584      2.767189  56 C  s         
+   306     -2.608448  31 C  s               320     -2.608448  32 C  s         
+   542     -2.608448  53 C  s               556     -2.608448  54 C  s         
+
+ Vector  829  Occ=0.000000D+00  E= 2.999411D+00  Symmetry=b1g
+              MO Center= -6.6D-12, -4.9D-10,  3.4D-14, r^2= 4.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338      4.816304  35 C  s               352     -4.816304  36 C  s         
+   510     -4.816304  49 C  s               524      4.816304  50 C  s         
+   306     -2.543578  31 C  s               320      2.543578  32 C  s         
+   542      2.543578  53 C  s               556     -2.543578  54 C  s         
+   339     -2.384247  35 C  px              353      2.384247  36 C  px        
+
+ Vector  830  Occ=0.000000D+00  E= 3.020119D+00  Symmetry=b1g
+              MO Center=  1.0D-13, -2.4D-11,  6.1D-14, r^2= 8.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      3.166899   3 C  s                24     -3.166899   4 C  s         
+   838     -3.166899  81 C  s               852      3.166899  82 C  s         
+    42     -1.933092   7 C  s                56      1.933092   8 C  s         
+   806      1.933092  77 C  s               820     -1.933092  78 C  s         
+   176      1.825978  20 N  s               190     -1.825978  21 N  s         
+
+ Vector  831  Occ=0.000000D+00  E= 3.022571D+00  Symmetry=b2u
+              MO Center= -4.0D-10, -6.5D-10,  7.1D-14, r^2= 7.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      2.858302   3 C  s                24     -2.858302   4 C  s         
+   838      2.858302  81 C  s               852     -2.858302  82 C  s         
+   394     -1.965950  39 C  s               408      1.965950  40 C  s         
+   454     -1.965950  45 C  s               468      1.965950  46 C  s         
+   424      1.847880  42 C  s               438     -1.847880  43 C  s         
+
+ Vector  832  Occ=0.000000D+00  E= 3.045124D+00  Symmetry=b3u
+              MO Center=  1.6D-10, -1.0D-11,  2.5D-11, r^2= 2.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   232      1.572843  24 C  s               246      1.572843  25 C  s         
+   616     -1.572843  60 C  s               630     -1.572843  61 C  s         
+   264     -1.477275  28 N  s               598      1.477275  57 N  s         
+   144      1.204728  16 C  s               158      1.204728  17 C  s         
+   704     -1.204728  68 C  s               718     -1.204728  69 C  s         
+
+ Vector  833  Occ=0.000000D+00  E= 3.085583D+00  Symmetry=ag
+              MO Center= -3.1D-09,  3.0D-09, -7.9D-14, r^2= 6.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144     -1.868002  16 C  s               158     -1.868002  17 C  s         
+   704     -1.868002  68 C  s               718     -1.868002  69 C  s         
+   204      1.788909  22 C  s               218      1.788909  23 C  s         
+   644      1.788909  62 C  s               658      1.788909  63 C  s         
+   116      1.738714  14 C  s               130      1.738714  15 C  s         
+
+ Vector  834  Occ=0.000000D+00  E= 3.092615D+00  Symmetry=ag
+              MO Center=  8.7D-11, -6.2D-13,  3.8D-13, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      1.628370  42 C  s               438      1.628370  43 C  s         
+   306     -1.235001  31 C  s               320     -1.235001  32 C  s         
+   542     -1.235001  53 C  s               556     -1.235001  54 C  s         
+   339     -1.031689  35 C  px              353     -1.031689  36 C  px        
+   511      1.031689  49 C  px              525      1.031689  50 C  px        
+
+ Vector  835  Occ=0.000000D+00  E= 3.100485D+00  Symmetry=b3u
+              MO Center= -2.8D-10,  2.4D-09, -5.3D-12, r^2= 5.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   204      1.494446  22 C  s               218      1.494446  23 C  s         
+   644     -1.494446  62 C  s               658     -1.494446  63 C  s         
+   144     -1.479286  16 C  s               158     -1.479286  17 C  s         
+   704      1.479286  68 C  s               718      1.479286  69 C  s         
+   116      1.398752  14 C  s               130      1.398752  15 C  s         
+
+ Vector  836  Occ=0.000000D+00  E= 3.118393D+00  Symmetry=b2u
+              MO Center= -1.7D-11, -2.1D-09, -1.0D-13, r^2= 6.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      3.399064  42 C  s               438     -3.399064  43 C  s         
+   394     -2.386151  39 C  s               408      2.386151  40 C  s         
+   454     -2.386151  45 C  s               468      2.386151  46 C  s         
+   338     -1.953879  35 C  s               352      1.953879  36 C  s         
+   510     -1.953879  49 C  s               524      1.953879  50 C  s         
+
+ Vector  837  Occ=0.000000D+00  E= 3.125881D+00  Symmetry=b1g
+              MO Center=  1.1D-12, -1.7D-09, -1.7D-13, r^2= 7.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338      2.532190  35 C  s               352     -2.532190  36 C  s         
+   510     -2.532190  49 C  s               524      2.532190  50 C  s         
+   306     -1.694611  31 C  s               320      1.694611  32 C  s         
+   396     -1.694591  39 C  py              410     -1.694591  40 C  py        
+   456      1.694591  45 C  py              470      1.694591  46 C  py        
+
+ Vector  838  Occ=0.000000D+00  E= 3.137389D+00  Symmetry=ag
+              MO Center=  2.7D-09,  6.3D-12, -7.1D-14, r^2= 4.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      1.369646  29 C  s               292      1.369646  30 C  s         
+   570      1.369646  55 C  s               584      1.369646  56 C  s         
+   338      1.198744  35 C  s               352      1.198744  36 C  s         
+   510      1.198744  49 C  s               524      1.198744  50 C  s         
+   306     -1.176968  31 C  s               320     -1.176968  32 C  s         
+
+ Vector  839  Occ=0.000000D+00  E= 3.144118D+00  Symmetry=b2u
+              MO Center= -3.8D-12, -9.9D-10, -1.3D-13, r^2= 8.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      2.963489  42 C  s               438     -2.963489  43 C  s         
+    70     -2.031864   9 C  s                84      2.031864  10 C  s         
+   778     -2.031864  75 C  s               792      2.031864  76 C  s         
+   394     -2.000588  39 C  s               408      2.000588  40 C  s         
+   454     -2.000588  45 C  s               468      2.000588  46 C  s         
+
+ Vector  840  Occ=0.000000D+00  E= 3.144249D+00  Symmetry=b3u
+              MO Center= -1.8D-10,  7.7D-11,  4.5D-13, r^2= 4.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      1.486645  29 C  s               292      1.486645  30 C  s         
+   570     -1.486645  55 C  s               584     -1.486645  56 C  s         
+   306     -1.254517  31 C  s               320     -1.254517  32 C  s         
+   542      1.254517  53 C  s               556      1.254517  54 C  s         
+   338      1.052169  35 C  s               352      1.052169  36 C  s         
+
+ Vector  841  Occ=0.000000D+00  E= 3.147249D+00  Symmetry=b1g
+              MO Center= -6.6D-12, -4.8D-10,  3.4D-14, r^2= 9.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      1.857031   9 C  s                84     -1.857031  10 C  s         
+   778     -1.857031  75 C  s               792      1.857031  76 C  s         
+    42     -1.228857   7 C  s                56      1.228857   8 C  s         
+   806      1.228857  77 C  s               820     -1.228857  78 C  s         
+   204      1.218845  22 C  s               218     -1.218845  23 C  s         
+
+ Vector  842  Occ=0.000000D+00  E= 3.159384D+00  Symmetry=b2u
+              MO Center=  6.4D-11,  1.3D-10, -2.0D-13, r^2= 5.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   424      5.506637  42 C  s               438     -5.506637  43 C  s         
+   394     -4.213054  39 C  s               408      4.213054  40 C  s         
+   454     -4.213054  45 C  s               468      4.213054  46 C  s         
+   338     -2.657101  35 C  s               352      2.657101  36 C  s         
+   510     -2.657101  49 C  s               524      2.657101  50 C  s         
+
+ Vector  843  Occ=0.000000D+00  E= 3.171855D+00  Symmetry=b1g
+              MO Center=  6.9D-12, -3.0D-10,  3.0D-14, r^2= 3.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338      3.734357  35 C  s               352     -3.734357  36 C  s         
+   510     -3.734357  49 C  s               524      3.734357  50 C  s         
+   339     -3.091506  35 C  px              353      3.091506  36 C  px        
+   511     -3.091506  49 C  px              525      3.091506  50 C  px        
+   306     -2.734221  31 C  s               320      2.734221  32 C  s         
+
+ Vector  844  Occ=0.000000D+00  E= 3.186495D+00  Symmetry=b2u
+              MO Center=  3.1D-10, -5.9D-11, -3.0D-14, r^2= 3.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   394      5.645090  39 C  s               408     -5.645090  40 C  s         
+   454      5.645090  45 C  s               468     -5.645090  46 C  s         
+   424     -5.437777  42 C  s               438      5.437777  43 C  s         
+   426     -2.890610  42 C  py              440     -2.890610  43 C  py        
+   338      2.712155  35 C  s               352     -2.712155  36 C  s         
+
+ Vector  845  Occ=0.000000D+00  E= 3.192326D+00  Symmetry=b1g
+              MO Center=  8.5D-12,  2.2D-11, -2.8D-14, r^2= 5.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   340      2.583608  35 C  py              354      2.583608  36 C  py        
+   396     -2.582609  39 C  py              410     -2.582609  40 C  py        
+   456      2.582609  45 C  py              470      2.582609  46 C  py        
+   512     -2.583608  49 C  py              526     -2.583608  50 C  py        
+   338      2.547400  35 C  s               352     -2.547400  36 C  s         
+
+ Vector  846  Occ=0.000000D+00  E= 3.215683D+00  Symmetry=ag
+              MO Center= -1.3D-07,  2.2D-09, -7.0D-14, r^2= 8.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      0.896834   9 C  s                84      0.896834  10 C  s         
+   778      0.896834  75 C  s               792      0.896834  76 C  s         
+   116     -0.693815  14 C  s               130     -0.693815  15 C  s         
+   732     -0.693815  70 C  s               746     -0.693815  71 C  s         
+   278     -0.633515  29 C  s               292     -0.633515  30 C  s         
+
+ Vector  847  Occ=0.000000D+00  E= 3.218156D+00  Symmetry=b3u
+              MO Center=  1.3D-07,  1.3D-09, -1.2D-14, r^2= 8.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      0.879548   9 C  s                84      0.879548  10 C  s         
+   778     -0.879548  75 C  s               792     -0.879548  76 C  s         
+   116     -0.704704  14 C  s               130     -0.704704  15 C  s         
+   732      0.704704  70 C  s               746      0.704704  71 C  s         
+   117      0.590748  14 C  px              131      0.590748  15 C  px        
+
+ Vector  848  Occ=0.000000D+00  E= 3.248034D+00  Symmetry=b2u
+              MO Center=  1.1D-10, -2.2D-09,  6.8D-14, r^2= 6.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306      2.155181  31 C  s               320     -2.155181  32 C  s         
+   542      2.155181  53 C  s               556     -2.155181  54 C  s         
+   424     -1.831467  42 C  s               438      1.831467  43 C  s         
+   278     -1.392875  29 C  s               292      1.392875  30 C  s         
+   570     -1.392875  55 C  s               584      1.392875  56 C  s         
+
+ Vector  849  Occ=0.000000D+00  E= 3.275641D+00  Symmetry=b1g
+              MO Center=  5.5D-12, -1.5D-09, -6.7D-14, r^2= 7.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396      1.563094  39 C  py              410      1.563094  40 C  py        
+   456     -1.563094  45 C  py              470     -1.563094  46 C  py        
+   340     -1.281571  35 C  py              354     -1.281571  36 C  py        
+   512      1.281571  49 C  py              526      1.281571  50 C  py        
+   278      1.253056  29 C  s               292     -1.253056  30 C  s         
+
+ Vector  850  Occ=0.000000D+00  E= 3.290011D+00  Symmetry=ag
+              MO Center=  1.5D-07, -8.0D-11, -1.8D-13, r^2= 4.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306     -0.931629  31 C  s               320     -0.931629  32 C  s         
+   542     -0.931629  53 C  s               556     -0.931629  54 C  s         
+   338      0.919543  35 C  s               352      0.919543  36 C  s         
+   510      0.919543  49 C  s               524      0.919543  50 C  s         
+   232      0.876392  24 C  s               246      0.876392  25 C  s         
+
+ Vector  851  Occ=0.000000D+00  E= 3.294167D+00  Symmetry=b3u
+              MO Center= -1.5D-07,  1.3D-13,  1.6D-12, r^2= 4.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   232      0.871540  24 C  s               246      0.871540  25 C  s         
+   616     -0.871540  60 C  s               630     -0.871540  61 C  s         
+   338      0.836831  35 C  s               352      0.836831  36 C  s         
+   510     -0.836831  49 C  s               524     -0.836831  50 C  s         
+   306     -0.809842  31 C  s               320     -0.809842  32 C  s         
+
+ Vector  852  Occ=0.000000D+00  E= 3.330632D+00  Symmetry=b2u
+              MO Center= -3.5D-08, -7.1D-10,  6.2D-14, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   306      1.447306  31 C  s               320     -1.447306  32 C  s         
+   542      1.447306  53 C  s               556     -1.447306  54 C  s         
+   234      1.220481  24 C  py              248      1.220481  25 C  py        
+   618      1.220481  60 C  py              632      1.220481  61 C  py        
+   424     -1.201290  42 C  s               438      1.201290  43 C  s         
+
+ Vector  853  Occ=0.000000D+00  E= 3.359774D+00  Symmetry=b1g
+              MO Center=  3.5D-08, -3.2D-10,  4.7D-14, r^2= 4.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      1.563664  29 C  s               292     -1.563664  30 C  s         
+   570     -1.563664  55 C  s               584      1.563664  56 C  s         
+   340     -1.402463  35 C  py              354     -1.402463  36 C  py        
+   512      1.402463  49 C  py              526      1.402463  50 C  py        
+   306     -1.301033  31 C  s               320      1.301033  32 C  s         
+
+ Vector  854  Occ=0.000000D+00  E= 3.409838D+00  Symmetry=b2u
+              MO Center= -1.9D-11,  3.4D-10,  1.9D-14, r^2= 4.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338      1.582310  35 C  s               352     -1.582310  36 C  s         
+   510      1.582310  49 C  s               524     -1.582310  50 C  s         
+   307     -1.380526  31 C  px              321      1.380526  32 C  px        
+   543      1.380526  53 C  px              557     -1.380526  54 C  px        
+   266      1.031166  28 N  py              600      1.031166  57 N  py        
+
+ Vector  855  Occ=0.000000D+00  E= 3.444208D+00  Symmetry=ag
+              MO Center= -4.1D-07,  3.2D-09,  1.7D-13, r^2= 6.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      1.126626  29 C  s               292      1.126626  30 C  s         
+   570      1.126626  55 C  s               584      1.126626  56 C  s         
+   306     -0.848356  31 C  s               320     -0.848356  32 C  s         
+   542     -0.848356  53 C  s               556     -0.848356  54 C  s         
+   232     -0.830160  24 C  s               246     -0.830160  25 C  s         
+
+ Vector  856  Occ=0.000000D+00  E= 3.444475D+00  Symmetry=b3u
+              MO Center=  4.2D-07,  4.8D-12, -2.4D-14, r^2= 6.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   278      1.124911  29 C  s               292      1.124911  30 C  s         
+   570     -1.124911  55 C  s               584     -1.124911  56 C  s         
+   232     -0.836992  24 C  s               246     -0.836992  25 C  s         
+   616      0.836992  60 C  s               630      0.836992  61 C  s         
+   306     -0.824314  31 C  s               320     -0.824314  32 C  s         
+
+ Vector  857  Occ=0.000000D+00  E= 3.446783D+00  Symmetry=b1g
+              MO Center= -1.2D-08,  2.1D-09, -1.2D-14, r^2= 8.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      1.475013   9 C  s                84     -1.475013  10 C  s         
+   778     -1.475013  75 C  s               792      1.475013  76 C  s         
+    43     -1.300534   7 C  px               57      1.300534   8 C  px        
+   807     -1.300534  77 C  px              821      1.300534  78 C  px        
+   100     -1.170399  11 N  py              766      1.170399  74 N  py        
+
+ Vector  858  Occ=0.000000D+00  E= 3.459660D+00  Symmetry=ag
+              MO Center=  1.9D-10, -1.6D-10,  8.1D-14, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   118      1.123787  14 C  py              132     -1.123787  15 C  py        
+   734      1.123787  70 C  py              748     -1.123787  71 C  py        
+   177      1.093807  20 N  px              191      1.093807  21 N  px        
+   234     -1.088712  24 C  py              248      1.088712  25 C  py        
+   618     -1.088712  60 C  py              632      1.088712  61 C  py        
+
+ Vector  859  Occ=0.000000D+00  E= 3.459778D+00  Symmetry=b3u
+              MO Center= -1.1D-08, -1.7D-09,  1.6D-13, r^2= 7.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   118      1.121044  14 C  py              132     -1.121044  15 C  py        
+   734     -1.121044  70 C  py              748      1.121044  71 C  py        
+   177      1.092098  20 N  px              191      1.092098  21 N  px        
+   673      1.092098  64 N  px              687      1.092098  65 N  px        
+   234     -1.079282  24 C  py              248      1.079282  25 C  py        
+
+ Vector  860  Occ=0.000000D+00  E= 3.472937D+00  Symmetry=b2u
+              MO Center=  1.3D-08, -2.4D-09,  8.6D-14, r^2= 7.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    70      1.514722   9 C  s                84     -1.514722  10 C  s         
+   778      1.514722  75 C  s               792     -1.514722  76 C  s         
+    43     -1.273795   7 C  px               57      1.273795   8 C  px        
+   807      1.273795  77 C  px              821     -1.273795  78 C  px        
+   100     -1.101241  11 N  py              766     -1.101241  74 N  py        
+
+ Vector  861  Occ=0.000000D+00  E= 3.511284D+00  Symmetry=b1g
+              MO Center= -1.2D-09, -2.5D-11,  1.3D-13, r^2= 4.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396     -1.593956  39 C  py              410     -1.593956  40 C  py        
+   456      1.593956  45 C  py              470      1.593956  46 C  py        
+   307      1.551280  31 C  px              321     -1.551280  32 C  px        
+   543      1.551280  53 C  px              557     -1.551280  54 C  px        
+   266     -1.253407  28 N  py              600      1.253407  57 N  py        
+
+ Vector  862  Occ=0.000000D+00  E= 3.558495D+00  Symmetry=b2u
+              MO Center=  2.7D-10, -3.0D-10,  6.8D-14, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   394      1.616967  39 C  s               408     -1.616967  40 C  s         
+   454      1.616967  45 C  s               468     -1.616967  46 C  s         
+   424     -1.585849  42 C  s               438      1.585849  43 C  s         
+   339      1.418500  35 C  px              353     -1.418500  36 C  px        
+   511     -1.418500  49 C  px              525      1.418500  50 C  px        
+
+ Vector  863  Occ=0.000000D+00  E= 3.623982D+00  Symmetry=b2u
+              MO Center=  1.7D-09,  1.0D-11,  7.4D-14, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   396      1.535158  39 C  py              410      1.535158  40 C  py        
+   456      1.535158  45 C  py              470      1.535158  46 C  py        
+   307     -1.267714  31 C  px              321      1.267714  32 C  px        
+   543      1.267714  53 C  px              557     -1.267714  54 C  px        
+   340     -1.249177  35 C  py              354     -1.249177  36 C  py        
+
+ Vector  864  Occ=0.000000D+00  E= 3.652837D+00  Symmetry=b1g
+              MO Center= -1.7D-09,  1.9D-11, -9.1D-14, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   338     -1.091922  35 C  s               352      1.091922  36 C  s         
+   510      1.091922  49 C  s               524     -1.091922  50 C  s         
+   307      1.069805  31 C  px              321     -1.069805  32 C  px        
+   543      1.069805  53 C  px              557     -1.069805  54 C  px        
+   278      0.994780  29 C  s               292     -0.994780  30 C  s         
+
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+       14339.845545355545           0.000000000000           0.000000000000
+           0.000000000000      145931.325740887638           0.000000000000
+           0.000000000000           0.000000000000      160271.171286243130
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000   -193.000000   -193.000000    386.000000
+
+     1   1 0 0      0.000000      0.000000      0.000000     -0.000000
+     1   0 1 0     -0.000000     -0.000000     -0.000000      0.000000
+     1   0 0 1     -0.000000     -0.000000     -0.000000      0.000000
+
+     2   2 0 0   -145.313032 -38269.394408 -38269.394408  76393.475784
+     2   1 1 0      0.000000      0.000000      0.000000      0.000000
+     2   1 0 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 2 0   -185.712154  -3955.618633  -3955.618633   7725.525112
+     2   0 1 1      0.000000      0.000000      0.000000      0.000000
+     2   0 0 2   -250.849613   -125.424807   -125.424807      0.000000
+
+  int_init: cando_txs set to always be  F
+                                NWChem TDDFT Module
+                                -------------------
+
+
+                     p2ta_VEMExc_StressTest: Porphyrin in DMSO
+
+
+            General Information
+            -------------------
+           No. of orbitals :    1728
+            Alpha orbitals :     864
+             Beta orbitals :     864
+        Alpha frozen cores :       0
+         Beta frozen cores :       0
+     Alpha frozen virtuals :       0
+      Beta frozen virtuals :       0
+         Spin multiplicity :       1
+    Number of AO functions :     864
+        Use of symmetry is : off
+      Symmetry adaption is : on 
+         Schwarz screening :  0.10D-07
+
+              XC Information
+              --------------
+              Hartree-Fock (Exact) Exchange   1.00          
+            CAM-Becke88 Exchange Functional   1.00          
+       Lee-Yang-Parr Correlation Functional   1.00          
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.33
+
+             TDDFT Information
+             -----------------
+          Calculation type : TDDFT             
+         Wavefunction type : Restricted singlets
+          No. of electrons :     386
+           Alpha electrons :     193
+            Beta electrons :     193
+              No. of roots :       5
+          Max subspacesize :    5000
+            Max iterations :     100
+               Target root :       1
+           Target symmetry : none
+      Symmetry restriction : off
+                 Algorithm : Incore multiple tensor contraction
+        Davidson threshold :  0.10D-03
+ in cosmo_initialize ...
+ calling solv_data for solv:dmso    
+
+ solvent parameters
+ solvname_short: dmso    
+ solvname_long:  dimethylsulfoxide                  
+ dielec:       46.8260
+ dielecinf:     2.0079
+ nonaqueous SMD model solvent descriptors
+ dielec:       46.8260
+ sola:          0.0000
+ solb:          0.8800
+ solc:          0.0000
+ solg:         61.7800
+ solh:          0.0000
+ soln:          1.4170
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1  -24.14363160   -2.55902249    0.00000000     1.200
+     2  -24.14363160    2.55902249    0.00000000     1.200
+     3  -22.53939260   -1.27403438    0.00000000     1.850
+     4  -22.53939260    1.27403438    0.00000000     1.850
+     5  -20.62731559   -5.98910113    0.00000000     1.200
+     6  -20.62731559    5.98910113    0.00000000     1.200
+     7  -19.89984972   -2.03995295    0.00000000     1.850
+     8  -19.89984972    2.03995295    0.00000000     1.850
+     9  -19.13913992   -4.56288207    0.00000000     1.850
+    10  -19.13913992    4.56288207    0.00000000     1.850
+    11  -18.33900250    0.00000000    0.00000000     1.890
+    12  -17.11214248   -9.64951356    0.00000000     1.200
+    13  -17.11214248    9.64951356    0.00000000     1.200
+    14  -16.67674415   -5.45777918    0.00000000     1.850
+    15  -16.67674415    5.45777918    0.00000000     1.850
+    16  -15.84899885   -8.02982550    0.00000000     1.850
+    17  -15.84899885    8.02982550    0.00000000     1.850
+    18  -14.56318155   -2.05661185    0.00000000     1.200
+    19  -14.56318155    2.05661185    0.00000000     1.200
+    20  -14.54605729   -3.98659059    0.00000000     1.890
+    21  -14.54605729    3.98659059    0.00000000     1.890
+    22  -13.26886156   -8.03518743    0.00000000     1.850
+    23  -13.26886156    8.03518743    0.00000000     1.850
+    24  -12.43102269   -5.46592885    0.00000000     1.850
+    25  -12.43102269    5.46592885    0.00000000     1.850
+    26  -12.00931985   -9.65721935    0.00000000     1.200
+    27  -12.00931985    9.65721935    0.00000000     1.200
+    28  -10.69282476    0.00000000    0.00000000     1.890
+    29   -9.95223349   -4.59147379    0.00000000     1.850
+    30   -9.95223349    4.59147379    0.00000000     1.850
+    31   -9.19250194   -2.08868209    0.00000000     1.850
+    32   -9.19250194    2.08868209    0.00000000     1.850
+    33   -8.44402683   -5.99606269    0.00000000     1.200
+    34   -8.44402683    5.99606269    0.00000000     1.200
+    35   -6.52233904   -1.35448310    0.00000000     1.850
+    36   -6.52233904    1.35448310    0.00000000     1.850
+    37   -4.50040525   -2.73535752    0.00000000     1.890
+    38   -4.50040525    2.73535752    0.00000000     1.890
+    39   -2.28808117   -1.35847964    0.00000000     1.850
+    40   -2.28808117    1.35847964    0.00000000     1.850
+    41    0.00000000   -4.70937134    0.00000000     1.200
+    42    0.00000000   -2.65092222    0.00000000     1.850
+    43    0.00000000    2.65092222    0.00000000     1.850
+    44    0.00000000    4.70937134    0.00000000     1.200
+    45    2.28808117   -1.35847964    0.00000000     1.850
+    46    2.28808117    1.35847964    0.00000000     1.850
+    47    4.50040525   -2.73535752    0.00000000     1.890
+    48    4.50040525    2.73535752    0.00000000     1.890
+    49    6.52233904   -1.35448310    0.00000000     1.850
+    50    6.52233904    1.35448310    0.00000000     1.850
+    51    8.44402683   -5.99606269    0.00000000     1.200
+    52    8.44402683    5.99606269    0.00000000     1.200
+    53    9.19250194   -2.08868209    0.00000000     1.850
+    54    9.19250194    2.08868209    0.00000000     1.850
+    55    9.95223349   -4.59147379    0.00000000     1.850
+    56    9.95223349    4.59147379    0.00000000     1.850
+    57   10.69282476    0.00000000    0.00000000     1.890
+    58   12.00931985   -9.65721935    0.00000000     1.200
+    59   12.00931985    9.65721935    0.00000000     1.200
+    60   12.43102269   -5.46592885    0.00000000     1.850
+    61   12.43102269    5.46592885    0.00000000     1.850
+    62   13.26886156   -8.03518743    0.00000000     1.850
+    63   13.26886156    8.03518743    0.00000000     1.850
+    64   14.54605729   -3.98659059    0.00000000     1.890
+    65   14.54605729    3.98659059    0.00000000     1.890
+    66   14.56318155   -2.05661185    0.00000000     1.200
+    67   14.56318155    2.05661185    0.00000000     1.200
+    68   15.84899885   -8.02982550    0.00000000     1.850
+    69   15.84899885    8.02982550    0.00000000     1.850
+    70   16.67674415   -5.45777918    0.00000000     1.850
+    71   16.67674415    5.45777918    0.00000000     1.850
+    72   17.11214248   -9.64951356    0.00000000     1.200
+    73   17.11214248    9.64951356    0.00000000     1.200
+    74   18.33900250    0.00000000    0.00000000     1.890
+    75   19.13913992   -4.56288207    0.00000000     1.850
+    76   19.13913992    4.56288207    0.00000000     1.850
+    77   19.89984972   -2.03995295    0.00000000     1.850
+    78   19.89984972    2.03995295    0.00000000     1.850
+    79   20.62731559   -5.98910113    0.00000000     1.200
+    80   20.62731559    5.98910113    0.00000000     1.200
+    81   22.53939260   -1.27403438    0.00000000     1.850
+    82   22.53939260    1.27403438    0.00000000     1.850
+    83   24.14363160   -2.55902249    0.00000000     1.200
+    84   24.14363160    2.55902249    0.00000000     1.200
+ number of segments per atom =        128
+ number of   points per atom =        128
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     54,     0 )       0
+    2 (     54,     0 )       0
+    3 (     52,     0 )       0
+    4 (     52,     0 )       0
+    5 (     56,     0 )       0
+    6 (     56,     0 )       0
+    7 (     24,     0 )       0
+    8 (     24,     0 )       0
+    9 (     46,     0 )       0
+   10 (     46,     0 )       0
+   11 (     40,     0 )       0
+   12 (     54,     0 )       0
+   13 (     54,     0 )       0
+   14 (     30,     0 )       0
+   15 (     30,     0 )       0
+   16 (     50,     0 )       0
+   17 (     50,     0 )       0
+   18 (     14,     0 )       0
+   19 (     14,     0 )       0
+   20 (     40,     0 )       0
+   21 (     40,     0 )       0
+   22 (     50,     0 )       0
+   23 (     50,     0 )       0
+   24 (     30,     0 )       0
+   25 (     30,     0 )       0
+   26 (     54,     0 )       0
+   27 (     54,     0 )       0
+   28 (     40,     0 )       0
+   29 (     42,     0 )       0
+   30 (     42,     0 )       0
+   31 (     26,     0 )       0
+   32 (     26,     0 )       0
+   33 (     52,     0 )       0
+   34 (     52,     0 )       0
+   35 (     26,     0 )       0
+   36 (     26,     0 )       0
+   37 (     58,     0 )       0
+   38 (     58,     0 )       0
+   39 (     26,     0 )       0
+   40 (     26,     0 )       0
+   41 (     48,     0 )       0
+   42 (     36,     0 )       0
+   43 (     36,     0 )       0
+   44 (     48,     0 )       0
+   45 (     26,     0 )       0
+   46 (     26,     0 )       0
+   47 (     58,     0 )       0
+   48 (     58,     0 )       0
+   49 (     26,     0 )       0
+   50 (     26,     0 )       0
+   51 (     52,     0 )       0
+   52 (     52,     0 )       0
+   53 (     26,     0 )       0
+   54 (     26,     0 )       0
+   55 (     42,     0 )       0
+   56 (     42,     0 )       0
+   57 (     40,     0 )       0
+   58 (     54,     0 )       0
+   59 (     54,     0 )       0
+   60 (     30,     0 )       0
+   61 (     30,     0 )       0
+   62 (     50,     0 )       0
+   63 (     50,     0 )       0
+   64 (     40,     0 )       0
+   65 (     40,     0 )       0
+   66 (     14,     0 )       0
+   67 (     14,     0 )       0
+   68 (     50,     0 )       0
+   69 (     50,     0 )       0
+   70 (     30,     0 )       0
+   71 (     30,     0 )       0
+   72 (     54,     0 )       0
+   73 (     54,     0 )       0
+   74 (     40,     0 )       0
+   75 (     46,     0 )       0
+   76 (     46,     0 )       0
+   77 (     24,     0 )       0
+   78 (     24,     0 )       0
+   79 (     56,     0 )       0
+   80 (     56,     0 )       0
+   81 (     52,     0 )       0
+   82 (     52,     0 )       0
+   83 (     54,     0 )       0
+   84 (     54,     0 )       0
+ number of -cosmo- surface points =     3464
+ molecular surface =    715.772 angstrom**2
+ molecular volume  =    412.758 angstrom**3
+ nat:                    84
+ ixmem:                360248
+ calling mnsol_interface()
+ G(SMD-CDS) energy (kcal/mol)  =    -0.683
+ SMD-CDS SASA (angstrom**2)    =   768.830
+
+
+            Memory Information
+            ------------------
+          Available GA space size is        5705136312 doubles
+          Available MA space size is         228366972 doubles
+          Length of a trial vector is       129503
+          Estimated peak GA usage is        2624200854 doubles
+          Estimated peak MA usage is             18000 doubles
+
+    5 smallest eigenvalue differences (eV) 
+--------------------------------------------------------
+  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
+--------------------------------------------------------
+    1    1  193  194 b2u      -0.255    -0.055     5.436
+    2    1  192  194 b1g      -0.262    -0.055     5.634
+    3    1  191  194 b3u      -0.265    -0.055     5.719
+    4    1  190  194 ag       -0.266    -0.055     5.730
+    5    1  193  195 b1g      -0.255    -0.043     5.765
+--------------------------------------------------------
+
+  Entering Davidson iterations
+  Restricted singlet excited states
+
+  Iter   NTrls   NConv    DeltaV     DeltaE      Time   
+  ----  ------  ------  ---------  ---------  --------- 
+    1      5       0     0.22E+00   0.10+100      159.6
+    2     15       0     0.13E+00   0.40E-01      468.1
+    3     25       0     0.88E-01   0.15E-01      469.7
+    4     35       0     0.59E-01   0.82E-02      462.5
+    5     45       0     0.44E-01   0.59E-02      464.0
+    6     55       0     0.25E-01   0.25E-02      460.9
+    7     65       0     0.15E-01   0.64E-03      471.8
+    8     75       0     0.79E-02   0.23E-03      463.8
+    9     84       1     0.20E-02   0.36E-04      169.5
+   10     92       1     0.78E-03   0.32E-05      164.3
+   11     98       3     0.28E-03   0.54E-06      156.0
+   12    101       4     0.12E-03   0.80E-07      145.9
+   13    102       5     0.64E-04   0.71E-08      134.3
+  ----  ------  ------  ---------  ---------  --------- 
+  Convergence criterion met
+
+  Ground state ag      -2419.324292633741 a.u.
+
+  ----------------------------------------------------------------------------
+  Root   1 singlet b2u            0.072057406 a.u.                1.9608 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y  0.94540   Z  0.00000
+     Transition Moments   XX  0.00000  XY  0.00000  XZ -0.00000
+     Transition Moments   YY -0.00000  YZ  0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0429354581
+     Electric Quadrupole                           0.0000000000
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0429354581
+
+     Occ.  174  b2g ---  Virt.  200  au   0.06248 X
+     Occ.  175  b3g ---  Virt.  204  b1u -0.05771 X
+     Occ.  176  b1u ---  Virt.  201  b3g  0.07025 X
+     Occ.  177  au  ---  Virt.  205  b2g -0.06296 X
+     Occ.  189  b3g ---  Virt.  198  b1u -0.08170 X
+     Occ.  190  b1u ---  Virt.  197  b3g  0.42806 X
+     Occ.  190  b1u ---  Virt.  197  b3g  0.12550 Y
+     Occ.  191  b2g ---  Virt.  196  au   0.44879 X
+     Occ.  191  b2g ---  Virt.  196  au   0.12545 Y
+     Occ.  191  b2g ---  Virt.  202  au   0.05058 X
+     Occ.  192  au  ---  Virt.  195  b2g  0.52204 X
+     Occ.  192  au  ---  Virt.  195  b2g  0.10349 Y
+     Occ.  193  b3g ---  Virt.  194  b1u  0.54552 X
+     Occ.  193  b3g ---  Virt.  194  b1u  0.08068 Y
+     Occ.  193  b3g ---  Virt.  198  b1u -0.23628 X
+     Occ.  193  b3g ---  Virt.  198  b1u -0.06542 Y
+  ----------------------------------------------------------------------------
+  Root   2 singlet b1g            0.072526286 a.u.                1.9735 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00000   Y -0.00000   Z  0.00000
+     Transition Moments   XX  0.00000  XY 12.26775  XZ  0.00000
+     Transition Moments   YY -0.00000  YZ -0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000003057
+     Magnetic Dipole                               0.0000027892
+     Total Oscillator Strength                     0.0000030949
+
+     Occ.  174  b2g ---  Virt.  201  b3g -0.07245 X
+     Occ.  175  b3g ---  Virt.  205  b2g  0.05814 X
+     Occ.  176  b1u ---  Virt.  200  au  -0.05828 X
+     Occ.  177  au  ---  Virt.  204  b1u  0.06321 X
+     Occ.  189  b3g ---  Virt.  195  b2g -0.08104 X
+     Occ.  190  b1u ---  Virt.  196  au  -0.45243 X
+     Occ.  190  b1u ---  Virt.  196  au  -0.12525 Y
+     Occ.  190  b1u ---  Virt.  200  au  -0.05238 X
+     Occ.  190  b1u ---  Virt.  202  au  -0.05236 X
+     Occ.  191  b2g ---  Virt.  197  b3g -0.43370 X
+     Occ.  191  b2g ---  Virt.  197  b3g -0.12562 Y
+     Occ.  192  au  ---  Virt.  194  b1u -0.50014 X
+     Occ.  192  au  ---  Virt.  194  b1u -0.08245 Y
+     Occ.  192  au  ---  Virt.  198  b1u  0.25437 X
+     Occ.  192  au  ---  Virt.  198  b1u  0.06666 Y
+     Occ.  193  b3g ---  Virt.  195  b2g -0.54994 X
+     Occ.  193  b3g ---  Virt.  195  b2g -0.10322 Y
+  ----------------------------------------------------------------------------
+  Root   3 singlet b3u            0.084253346 a.u.                2.2927 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.59329   Y  0.00000   Z -0.00000
+     Transition Moments   XX -0.00000  XY -0.00000  XZ -0.00000
+     Transition Moments   YY  0.00000  YZ -0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0197712917
+     Electric Quadrupole                           0.0000000000
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0197712917
+
+     Occ.  177  au  ---  Virt.  201  b3g -0.06580 X
+     Occ.  189  b3g ---  Virt.  196  au  -0.05762 X
+     Occ.  189  b3g ---  Virt.  200  au  -0.06378 X
+     Occ.  190  b1u ---  Virt.  195  b2g  0.48757 X
+     Occ.  190  b1u ---  Virt.  195  b2g  0.07424 Y
+     Occ.  191  b2g ---  Virt.  194  b1u  0.47073 X
+     Occ.  191  b2g ---  Virt.  194  b1u  0.05883 Y
+     Occ.  191  b2g ---  Virt.  198  b1u -0.23081 X
+     Occ.  192  au  ---  Virt.  197  b3g -0.45865 X
+     Occ.  192  au  ---  Virt.  197  b3g -0.09301 Y
+     Occ.  193  b3g ---  Virt.  196  au  -0.52296 X
+     Occ.  193  b3g ---  Virt.  196  au  -0.09229 Y
+  ----------------------------------------------------------------------------
+  Root   4 singlet ag             0.084920556 a.u.                2.3108 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y  0.00000   Z -0.00000
+     Transition Moments   XX -1.67966  XY  0.00000  XZ  0.00000
+     Transition Moments   YY  1.22732  YZ -0.00000  ZZ -0.00743
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000069
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0000000069
+
+     Occ.  174  b2g ---  Virt.  205  b2g  0.05070 X
+     Occ.  175  b3g ---  Virt.  201  b3g  0.06086 X
+     Occ.  177  au  ---  Virt.  200  au   0.06107 X
+     Occ.  189  b3g ---  Virt.  197  b3g  0.08564 X
+     Occ.  190  b1u ---  Virt.  194  b1u -0.48384 X
+     Occ.  190  b1u ---  Virt.  194  b1u -0.05601 Y
+     Occ.  190  b1u ---  Virt.  198  b1u  0.23664 X
+     Occ.  191  b2g ---  Virt.  195  b2g -0.50613 X
+     Occ.  191  b2g ---  Virt.  195  b2g -0.07260 Y
+     Occ.  192  au  ---  Virt.  196  au   0.48153 X
+     Occ.  192  au  ---  Virt.  196  au   0.09325 Y
+     Occ.  193  b3g ---  Virt.  197  b3g  0.46281 X
+     Occ.  193  b3g ---  Virt.  197  b3g  0.09004 Y
+  ----------------------------------------------------------------------------
+  Root   5 singlet b2u            0.113469295 a.u.                3.0877 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y  1.34902   Z -0.00000
+     Transition Moments   XX -0.00000  XY -0.00000  XZ -0.00000
+     Transition Moments   YY  0.00000  YZ -0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.1376649856
+     Electric Quadrupole                           0.0000000000
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.1376649856
+
+     Occ.  177  au  ---  Virt.  199  b2g -0.07509 X
+     Occ.  188  b2g ---  Virt.  196  au   0.09698 X
+     Occ.  188  b2g ---  Virt.  200  au  -0.08335 X
+     Occ.  189  b3g ---  Virt.  194  b1u -0.27419 X
+     Occ.  189  b3g ---  Virt.  198  b1u -0.18138 X
+     Occ.  190  b1u ---  Virt.  197  b3g -0.24216 X
+     Occ.  191  b2g ---  Virt.  196  au  -0.25104 X
+     Occ.  192  au  ---  Virt.  195  b2g -0.05306 Y
+     Occ.  192  au  ---  Virt.  199  b2g  0.22168 X
+     Occ.  193  b3g ---  Virt.  194  b1u  0.63496 X
+     Occ.  193  b3g ---  Virt.  194  b1u -0.05154 Y
+     Occ.  193  b3g ---  Virt.  198  b1u  0.52919 X
+
+              Target root =      1
+          Target symmetry = none
+      Ground state energy =  -2419.324292633741
+        Excitation energy =      0.072057406484
+     Excited state energy =  -2419.252235227257
+
+  stored tddft:energy   -2419.2522352272572     
+ fn_civecs: ./p2ta-vem.civecs_singlet                                                                                                                                                                                                                                       
+  open iostat                     0
+
+  CI vectors are stored in ./p2ta-vem.civecs_singlet       
+
+
+                           NWChem TDDFT Gradient Module
+                           ----------------------------
+
+
+  int_init: cando_txs set to always be  F
+ ./p2ta-vem.civecs_singlet                                                                                                                                                                                                                                      
+ in cosmo_initialize ...
+ calling solv_data for solv:dmso    
+
+ solvent parameters
+ solvname_short: dmso    
+ solvname_long:  dimethylsulfoxide                  
+ dielec:       46.8260
+ dielecinf:     2.0079
+ nonaqueous SMD model solvent descriptors
+ dielec:       46.8260
+ sola:          0.0000
+ solb:          0.8800
+ solc:          0.0000
+ solg:         61.7800
+ solh:          0.0000
+ soln:          1.4170
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1  -24.14363160   -2.55902249    0.00000000     1.200
+     2  -24.14363160    2.55902249    0.00000000     1.200
+     3  -22.53939260   -1.27403438    0.00000000     1.850
+     4  -22.53939260    1.27403438    0.00000000     1.850
+     5  -20.62731559   -5.98910113    0.00000000     1.200
+     6  -20.62731559    5.98910113    0.00000000     1.200
+     7  -19.89984972   -2.03995295    0.00000000     1.850
+     8  -19.89984972    2.03995295    0.00000000     1.850
+     9  -19.13913992   -4.56288207    0.00000000     1.850
+    10  -19.13913992    4.56288207    0.00000000     1.850
+    11  -18.33900250    0.00000000    0.00000000     1.890
+    12  -17.11214248   -9.64951356    0.00000000     1.200
+    13  -17.11214248    9.64951356    0.00000000     1.200
+    14  -16.67674415   -5.45777918    0.00000000     1.850
+    15  -16.67674415    5.45777918    0.00000000     1.850
+    16  -15.84899885   -8.02982550    0.00000000     1.850
+    17  -15.84899885    8.02982550    0.00000000     1.850
+    18  -14.56318155   -2.05661185    0.00000000     1.200
+    19  -14.56318155    2.05661185    0.00000000     1.200
+    20  -14.54605729   -3.98659059    0.00000000     1.890
+    21  -14.54605729    3.98659059    0.00000000     1.890
+    22  -13.26886156   -8.03518743    0.00000000     1.850
+    23  -13.26886156    8.03518743    0.00000000     1.850
+    24  -12.43102269   -5.46592885    0.00000000     1.850
+    25  -12.43102269    5.46592885    0.00000000     1.850
+    26  -12.00931985   -9.65721935    0.00000000     1.200
+    27  -12.00931985    9.65721935    0.00000000     1.200
+    28  -10.69282476    0.00000000    0.00000000     1.890
+    29   -9.95223349   -4.59147379    0.00000000     1.850
+    30   -9.95223349    4.59147379    0.00000000     1.850
+    31   -9.19250194   -2.08868209    0.00000000     1.850
+    32   -9.19250194    2.08868209    0.00000000     1.850
+    33   -8.44402683   -5.99606269    0.00000000     1.200
+    34   -8.44402683    5.99606269    0.00000000     1.200
+    35   -6.52233904   -1.35448310    0.00000000     1.850
+    36   -6.52233904    1.35448310    0.00000000     1.850
+    37   -4.50040525   -2.73535752    0.00000000     1.890
+    38   -4.50040525    2.73535752    0.00000000     1.890
+    39   -2.28808117   -1.35847964    0.00000000     1.850
+    40   -2.28808117    1.35847964    0.00000000     1.850
+    41    0.00000000   -4.70937134    0.00000000     1.200
+    42    0.00000000   -2.65092222    0.00000000     1.850
+    43    0.00000000    2.65092222    0.00000000     1.850
+    44    0.00000000    4.70937134    0.00000000     1.200
+    45    2.28808117   -1.35847964    0.00000000     1.850
+    46    2.28808117    1.35847964    0.00000000     1.850
+    47    4.50040525   -2.73535752    0.00000000     1.890
+    48    4.50040525    2.73535752    0.00000000     1.890
+    49    6.52233904   -1.35448310    0.00000000     1.850
+    50    6.52233904    1.35448310    0.00000000     1.850
+    51    8.44402683   -5.99606269    0.00000000     1.200
+    52    8.44402683    5.99606269    0.00000000     1.200
+    53    9.19250194   -2.08868209    0.00000000     1.850
+    54    9.19250194    2.08868209    0.00000000     1.850
+    55    9.95223349   -4.59147379    0.00000000     1.850
+    56    9.95223349    4.59147379    0.00000000     1.850
+    57   10.69282476    0.00000000    0.00000000     1.890
+    58   12.00931985   -9.65721935    0.00000000     1.200
+    59   12.00931985    9.65721935    0.00000000     1.200
+    60   12.43102269   -5.46592885    0.00000000     1.850
+    61   12.43102269    5.46592885    0.00000000     1.850
+    62   13.26886156   -8.03518743    0.00000000     1.850
+    63   13.26886156    8.03518743    0.00000000     1.850
+    64   14.54605729   -3.98659059    0.00000000     1.890
+    65   14.54605729    3.98659059    0.00000000     1.890
+    66   14.56318155   -2.05661185    0.00000000     1.200
+    67   14.56318155    2.05661185    0.00000000     1.200
+    68   15.84899885   -8.02982550    0.00000000     1.850
+    69   15.84899885    8.02982550    0.00000000     1.850
+    70   16.67674415   -5.45777918    0.00000000     1.850
+    71   16.67674415    5.45777918    0.00000000     1.850
+    72   17.11214248   -9.64951356    0.00000000     1.200
+    73   17.11214248    9.64951356    0.00000000     1.200
+    74   18.33900250    0.00000000    0.00000000     1.890
+    75   19.13913992   -4.56288207    0.00000000     1.850
+    76   19.13913992    4.56288207    0.00000000     1.850
+    77   19.89984972   -2.03995295    0.00000000     1.850
+    78   19.89984972    2.03995295    0.00000000     1.850
+    79   20.62731559   -5.98910113    0.00000000     1.200
+    80   20.62731559    5.98910113    0.00000000     1.200
+    81   22.53939260   -1.27403438    0.00000000     1.850
+    82   22.53939260    1.27403438    0.00000000     1.850
+    83   24.14363160   -2.55902249    0.00000000     1.200
+    84   24.14363160    2.55902249    0.00000000     1.200
+ number of segments per atom =        128
+ number of   points per atom =        128
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     54,     0 )       0
+    2 (     54,     0 )       0
+    3 (     52,     0 )       0
+    4 (     52,     0 )       0
+    5 (     56,     0 )       0
+    6 (     56,     0 )       0
+    7 (     24,     0 )       0
+    8 (     24,     0 )       0
+    9 (     46,     0 )       0
+   10 (     46,     0 )       0
+   11 (     40,     0 )       0
+   12 (     54,     0 )       0
+   13 (     54,     0 )       0
+   14 (     30,     0 )       0
+   15 (     30,     0 )       0
+   16 (     50,     0 )       0
+   17 (     50,     0 )       0
+   18 (     14,     0 )       0
+   19 (     14,     0 )       0
+   20 (     40,     0 )       0
+   21 (     40,     0 )       0
+   22 (     50,     0 )       0
+   23 (     50,     0 )       0
+   24 (     30,     0 )       0
+   25 (     30,     0 )       0
+   26 (     54,     0 )       0
+   27 (     54,     0 )       0
+   28 (     40,     0 )       0
+   29 (     42,     0 )       0
+   30 (     42,     0 )       0
+   31 (     26,     0 )       0
+   32 (     26,     0 )       0
+   33 (     52,     0 )       0
+   34 (     52,     0 )       0
+   35 (     26,     0 )       0
+   36 (     26,     0 )       0
+   37 (     58,     0 )       0
+   38 (     58,     0 )       0
+   39 (     26,     0 )       0
+   40 (     26,     0 )       0
+   41 (     48,     0 )       0
+   42 (     36,     0 )       0
+   43 (     36,     0 )       0
+   44 (     48,     0 )       0
+   45 (     26,     0 )       0
+   46 (     26,     0 )       0
+   47 (     58,     0 )       0
+   48 (     58,     0 )       0
+   49 (     26,     0 )       0
+   50 (     26,     0 )       0
+   51 (     52,     0 )       0
+   52 (     52,     0 )       0
+   53 (     26,     0 )       0
+   54 (     26,     0 )       0
+   55 (     42,     0 )       0
+   56 (     42,     0 )       0
+   57 (     40,     0 )       0
+   58 (     54,     0 )       0
+   59 (     54,     0 )       0
+   60 (     30,     0 )       0
+   61 (     30,     0 )       0
+   62 (     50,     0 )       0
+   63 (     50,     0 )       0
+   64 (     40,     0 )       0
+   65 (     40,     0 )       0
+   66 (     14,     0 )       0
+   67 (     14,     0 )       0
+   68 (     50,     0 )       0
+   69 (     50,     0 )       0
+   70 (     30,     0 )       0
+   71 (     30,     0 )       0
+   72 (     54,     0 )       0
+   73 (     54,     0 )       0
+   74 (     40,     0 )       0
+   75 (     46,     0 )       0
+   76 (     46,     0 )       0
+   77 (     24,     0 )       0
+   78 (     24,     0 )       0
+   79 (     56,     0 )       0
+   80 (     56,     0 )       0
+   81 (     52,     0 )       0
+   82 (     52,     0 )       0
+   83 (     54,     0 )       0
+   84 (     54,     0 )       0
+ number of -cosmo- surface points =     3464
+ molecular surface =    715.772 angstrom**2
+ molecular volume  =    412.758 angstrom**3
+ nat:                    84
+ ixmem:                360248
+ calling mnsol_interface()
+ G(SMD-CDS) energy (kcal/mol)  =    -0.683
+ SMD-CDS SASA (angstrom**2)    =   768.830
+
+                     p2ta_VEMExc_StressTest: Porphyrin in DMSO
+
+
+ Calculated gradients of:
+ Number of Singlet roots   1
+ Singlet roots    1
+
+ Start at time  cpu:     8583.8s  wall:    18481.6s
+
+ nroot:                     1
+TDDFT Energy Check(  1) =       0.07205740647496
+
+
+Iterative solution of linear equations
+  No. of variables   129503
+  No. of equations        1
+  Maximum subspace       40
+        Iterations      250
+       Convergence  1.0D-05
+        Start time  19123.9
+
+
+   iter   nsub   residual    time
+   ----  ------  --------  ---------
+     1      1    4.15D-03   19261.8
+     2      2    1.90D-03   19395.1
+     3      3    1.50D-03   19530.6
+     4      4    1.17D-03   19667.3
+     5      5    5.09D-04   19804.1
+     6      6    3.10D-04   19941.7
+     7      7    1.24D-04   20076.3
+     8      8    3.39D-05   20210.8
+     9      9    1.56D-05   20346.7
+    10     10    5.59D-06   20481.6
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total
+     -   - - -        -----
+     0   0 0 0     -0.000000
+
+     1   1 0 0      0.000000
+     1   0 1 0     -0.000000
+     1   0 0 1     -0.000000
+
+     2   2 0 0   -140.256933
+     2   1 1 0      0.000000
+     2   1 0 1      0.000000
+     2   0 2 0   -187.120436
+     2   0 1 1     -0.000000
+     2   0 0 2   -250.785733
+
+
+     No. of electrons (tr(P*S)):     0.3860000E+03
+
 
                           COSMO-VEM solvation results
                           ---------------------------
@@ -11409,89 +30842,105 @@ Iterative solution of linear equations
 
  excitation spectrum data:  GS = initial state, ES = final state
  iteration #3
- (1)          GS equilibrium total free energy =     -2419.3240621124
- (2)               GS polarization free energy =        -0.0469479928 (   -1.2775 eV)
- (3)                 GSRF ES total free energy =     -2419.2518703355
- (4)          GSRF ES polarization free energy =        -0.0462179670 (   -1.2577 eV)
- (5)          GSRF excitation energy (3) - (1) =         0.0721917769 (    1.9644 eV)
- (6)                  VEM ES total free energy =     -2419.2519518523
- (7)           VEM ES polarization free energy =        -0.0462461370 (   -1.2584 eV)
- (8)        fast polarization component of (7) =        -0.0237342086 (   -0.6458 eV)
- (9)                 1/2 * delV * delQdyn term =        -0.0000281700 (   -0.0008 eV)
- (10) VEM vertical excitation energy (6) - (1) =         0.0721102601 (    1.9622 eV)
+ (1)          GS equilibrium total free energy =     -2419.3233881016
+ (2)               GS polarization free energy =        -0.0459913934 (   -1.2515 eV)
+ (3)                 GSRF ES total free energy =     -2419.2512223740
+ (4)          GSRF ES polarization free energy =        -0.0452886026 (   -1.2324 eV)
+ (5)          GSRF excitation energy (3) - (1) =         0.0721657276 (    1.9637 eV)
+ (6)                  VEM ES total free energy =     -2419.2513030591
+ (7)           VEM ES polarization free energy =        -0.0453162386 (   -1.2331 eV)
+ (8)        fast polarization component of (7) =        -0.0232569867 (   -0.6329 eV)
+ (9)                 1/2 * delV * delQdyn term =        -0.0000276361 (   -0.0008 eV)
+ (10) VEM vertical excitation energy (6) - (1) =         0.0720850425 (    1.9615 eV)
 
  VEM vertical excitation energy converged
- 
- TDDFT Gradient time  cpu:      337.3s  wall:      445.5s
 
- Task  times  cpu:     2980.2s     wall:     3651.1s
- 
- 
+ TDDFT Gradient time  cpu:     1838.8s  wall:     2624.0s
+
+ Task  times  cpu:    10422.3s     wall:    21105.2s
+
+
                                 NWChem Input Module
                                 -------------------
- 
- 
+
+
  Summary of allocated global arrays
 -----------------------------------
   No active global arrays
 
 
-
-                         GA Statistics for process    0
-                         ------------------------------
-
-       create   destroy   get      put      acc     scatter   gather  read&inc
-calls: 7794     7803     2.07e+07 1.24e+06 7.76e+06 2466        0     4832     
-number of processes/call 1.13e+00 3.89e+00 1.11e+00 2.37e+00 0.00e+00
-bytes total:             2.11e+10 2.00e+09 8.15e+09 1.43e+07 0.00e+00 3.87e+04
-bytes remote:            2.07e+10 1.81e+09 8.05e+09 -1.02e+07 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 29226752 bytes
- 
 MA_summarize_allocated_blocks: starting scan ...
-MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
+heap block 'gridpts', handle 99, address 0x55c245cfe140:
+	type of elements:		double precision
+	number of elements:		56888445
+	address of client space:	0x55c245cfe1c0
+	index for client space:		10524203
+	total number of bytes:		455107696
+MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks
 MA usage statistics:
 
 	allocation statistics:
 					      heap	     stack
 					      ----	     -----
-	current number of blocks	         0	         0
-	maximum number of blocks	        24	       104
-	current total bytes		         0	         0
-	maximum total bytes		    587056	 208572376
-	maximum total K-bytes		       588	    208573
-	maximum total M-bytes		         1	       209
- 
- 
+	current number of blocks	         1	         0
+	maximum number of blocks	        23	       113
+	current total bytes		 455107696	         0
+	maximum total bytes		 456382904	 208950584
+	maximum total K-bytes		    456383	    208951
+	maximum total M-bytes		       457	       209
+
+
                                      CITATION
                                      --------
                 Please cite the following reference when publishing
                            results obtained with NWChem:
- 
-                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
-              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
-                        E. Apra, T.L. Windus, W.A. de Jong
-                 "NWChem: a comprehensive and scalable open-source
-                  solution for large scale molecular simulations"
-                      Comput. Phys. Commun. 181, 1477 (2010)
-                           doi:10.1016/j.cpc.2010.04.018
- 
-                              AUTHORS & CONTRIBUTORS
-                              ----------------------
-          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
-       T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
-    J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, W. Ma,
-       M. Klemm, O. Villa, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus,
-       M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols,
-      R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, R. J. Harrison,
-      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
-    M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
-      Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
-      G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall,
-      J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt,
-      P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall,
-    D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson,
-     J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
-      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
-      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
 
- Total times  cpu:     2983.3s     wall:     3671.3s
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+
+                                      AUTHORS
+                                      -------
+  E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
+       A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
+   H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
+    K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
+     M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
+     S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
+      V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
+        J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
+        A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
+     D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
+     B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis,
+     A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
+   H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
+    K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
+   H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
+   A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
+   R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
+   K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
+                               A. T. Wong, Z. Zhang.
+
+ Total times  cpu:    10422.5s     wall:    21105.8s

From 3674b3d7a3dcde07f9bb8680eed9cfdec1800fbd Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Sun, 28 Jul 2024 18:00:36 -0700
Subject: [PATCH 323/407] fix test name

---
 QA/doqmtests.mpi | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi
index b84410bd66..cb21a87c4d 100755
--- a/QA/doqmtests.mpi
+++ b/QA/doqmtests.mpi
@@ -730,7 +730,7 @@ let "myexit+=$?"
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np H2COMetnl_VEMExcSSP_TDB3LYP
 let "myexit+=$?"
-./runtests.mpi.unix procs $np 2COWat_VEMExc_CISHF
+./runtests.mpi.unix procs $np H2COWat_VEMExc_CISHF
 let "myexit+=$?"
 ./runtests.mpi.unix procs $np p2ta-vem
 let "myexit+=$?"

From 469605c7781c366819e8e3afc8a12cb5e4211eeb Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 30 Jul 2024 10:34:55 -0700
Subject: [PATCH 324/407] reversed 5903ace0ee95dec88e2fdd04b6440d186e790301
 since flang-19 is out

---
 .github/workflows/github_actions.yml | 6 ++++++
 1 file changed, 6 insertions(+)

diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
index 127a5ce6a9..e7146d78bd 100644
--- a/.github/workflows/github_actions.yml
+++ b/.github/workflows/github_actions.yml
@@ -392,6 +392,12 @@ jobs:
             armci_network: MPI-TS
             nwchem_modules: "nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidump nwc_columbus"
             fc: ifx
+          - os: ubuntu-22.04
+            experimental: true
+            mpi_impl: mpich
+            armci_network: MPI-TS
+            nwchem_modules: "tinyqmpw"
+            fc: flang-new-19
           - os: ubuntu-latest
             experimental: true
             mpi_impl: mpich

From c1ac398554603e2ab9c2eefc74eaf9f00b6dd877 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 30 Jul 2024 13:42:19 -0700
Subject: [PATCH 325/407] update

---
 .../H2COWat_VEMExc_CISHF.out                  | 2277 ++++++++---------
 1 file changed, 1135 insertions(+), 1142 deletions(-)

diff --git a/QA/tests/H2COWat_VEMExc_CISHF/H2COWat_VEMExc_CISHF.out b/QA/tests/H2COWat_VEMExc_CISHF/H2COWat_VEMExc_CISHF.out
index 4c060debf5..a7d9b9d1f9 100644
--- a/QA/tests/H2COWat_VEMExc_CISHF/H2COWat_VEMExc_CISHF.out
+++ b/QA/tests/H2COWat_VEMExc_CISHF/H2COWat_VEMExc_CISHF.out
@@ -1,4 +1,5 @@
- argument  1 = ./H2COWat_VEMExc_CISHF.nw
+ argument  1 = /data/edo/nwchem/nwchem-flang19/QA/tests/H2COWat_VEMExc_CISHF/H2COWat_VEMExc_CISHF.nw
+  NWChem w/ OpenMP: maximum threads =   16
 
 
 
@@ -66,7 +67,7 @@ task tddft gradient
                                          
 
 
-             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             Northwest Computational Chemistry Package (NWChem) 7.2.1
              --------------------------------------------------------
 
 
@@ -74,7 +75,7 @@ task tddft gradient
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
 
-                              Copyright (c) 1994-2020
+                              Copyright (c) 1994-2022
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
 
@@ -99,21 +100,21 @@ task tddft gradient
            Job information
            ---------------
 
-    hostname        = WE41476
-    program         = nwchem
-    date            = Thu Nov 11 14:57:45 2021
+    hostname        = mica
+    program         = /data/edo/nwchem/nwchem-flang19/bin/LINUX64/nwchem
+    date            = Tue Jul 30 13:28:17 2024
 
-    compiled        = Thu_Nov_11_13:51:38_2021
-    source          = /Users/meji656/Sources/nwchem
-    nwchem branch   = 7.0.0
-    nwchem revision = nwchem_on_git-3012-g75ff49f32d
+    compiled        = Thu_Jul_25_13:03:58_2024
+    source          = /data/edo/nwchem/nwchem-flang19
+    nwchem branch   = 7.2.1
+    nwchem revision = v7.2.0-beta1-1104-gb32d97c53b
     ga revision     = 5.8.0
-    use scalapack   = F
-    input           = ./H2COWat_VEMExc_CISHF.nw
+    use scalapack   = T
+    input           = /data/edo/nwchem/nwchem-flang19/QA/tests/H2COWat_VEMExc_CISHF/H2COWat_VEMExc_CISHF.nw
     prefix          = H2COWat_VEMExc_CISHF.
     data base       = ./H2COWat_VEMExc_CISHF.db
     status          = startup
-    nproc           =        4
+    nproc           =        3
     time left       =     -1s
 
 
@@ -121,10 +122,10 @@ task tddft gradient
            Memory information
            ------------------
 
-    heap     =   13107196 doubles =    100.0 Mbytes
-    stack    =   13107201 doubles =    100.0 Mbytes
-    global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
-    total    =   52428797 doubles =    400.0 Mbytes
+    heap     =     26214394 doubles =      200.0 Mbytes
+    stack    =     26214399 doubles =      200.0 Mbytes
+    global   =     52428800 doubles =      400.0 Mbytes (distinct from heap & stack)
+    total    =    104857593 doubles =      800.0 Mbytes
     verify   = yes
     hardfail = no 
 
@@ -364,12 +365,14 @@ task tddft gradient
  H                          6-311+G*                 3        3   3s
 
 
+ in cosmo_initialize ...
+ calling solv_data for solv:h2o     
 
  solvent parameters
  solvname_short: h2o     
  solvname_long:  water                              
  dielec:       78.4000
- dielecinf:     1.8000
+ dielecinf:     1.7769
  aqueous SMD model solvent descriptors
  dielec:       78.4000
  sola:          0.8200
@@ -416,6 +419,9 @@ task tddft gradient
  ...... end of -cosmo- initialization ......
 
 
+ nat:                     4
+ ixmem:                  1008
+ calling mnsol_interface()
  G(SMD-CDS) energy (kcal/mol)  =     4.106
  SMD-CDS SASA (angstrom**2)    =    74.096
 
@@ -481,65 +487,53 @@ task tddft gradient
  HOMO         =      -0.334438
  LUMO         =      -0.048206
 
-   Time after variat. SCF:      0.2
-   Time prior to 1st pass:      0.2
-
- Integral file          = ./H2COWat_VEMExc_CISHF.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =     10        Max. records in file   = 120028
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 6.120D+04 #integrals = 3.800D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
+   Time after variat. SCF:      0.3
+   Time prior to 1st pass:      0.3
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.45            12448396
-          Stack Space remaining (MW):       13.11            13106780
+           Heap Space remaining (MW):       26.21            26210970
+          Stack Space remaining (MW):       26.21            26213980
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO gas phase
- d= 0,ls=0.0,diis     1   -113.8265843529 -1.45D+02  1.22D-02  6.19D-01     0.3
- d= 0,ls=0.0,diis     2   -113.8592392087 -3.27D-02  5.82D-03  4.62D-01     0.3
- d= 0,ls=0.0,diis     3   -113.8979153950 -3.87D-02  9.71D-04  3.26D-03     0.4
- d= 0,ls=0.0,diis     4   -113.8986721012 -7.57D-04  4.08D-04  4.63D-04     0.4
- d= 0,ls=0.0,diis     5   -113.8988035242 -1.31D-04  2.81D-04  9.02D-05     0.4
+ d= 0,ls=0.0,diis     1   -113.8265843676 -1.45D+02  1.22D-02  6.19D-01     0.4
+ d= 0,ls=0.0,diis     2   -113.8592392233 -3.27D-02  5.82D-03  4.62D-01     0.5
+ d= 0,ls=0.0,diis     3   -113.8979154069 -3.87D-02  9.71D-04  3.26D-03     0.6
+ d= 0,ls=0.0,diis     4   -113.8986721130 -7.57D-04  4.08D-04  4.63D-04     0.7
+ d= 0,ls=0.0,diis     5   -113.8988035384 -1.31D-04  2.81D-04  9.02D-05     0.9
   Resetting Diis
- d= 0,ls=0.0,diis     6   -113.8988415970 -3.81D-05  9.18D-05  1.19D-05     0.4
- d= 0,ls=0.0,diis     7   -113.8988447692 -3.17D-06  1.05D-05  2.50D-07     0.5
- d= 0,ls=0.0,diis     8   -113.8988448208 -5.15D-08  3.42D-06  5.23D-08     0.5
+ d= 0,ls=0.0,diis     6   -113.8988416112 -3.81D-05  9.18D-05  1.19D-05     1.0
+ d= 0,ls=0.0,diis     7   -113.8988447835 -3.17D-06  1.05D-05  2.50D-07     1.1
+ d= 0,ls=0.0,diis     8   -113.8988448350 -5.15D-08  3.42D-06  5.23D-08     1.2
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.45            12447268
-          Stack Space remaining (MW):       13.11            13106780
+           Heap Space remaining (MW):       26.21            26209842
+          Stack Space remaining (MW):       26.21            26213980
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1   -113.9026946031 -3.85D-03  3.22D-03  9.21D-03     0.6
- d= 0,ls=0.0,diis     2   -113.9053753727 -2.68D-03  7.40D-04  4.16D-03     0.6
- d= 0,ls=0.0,diis     3   -113.9059242797 -5.49D-04  7.80D-04  5.82D-04     0.7
- d= 0,ls=0.0,diis     4   -113.9061917628 -2.67D-04  2.53D-04  7.35D-05     0.8
- d= 0,ls=0.0,diis     5   -113.9062311312 -3.94D-05  9.60D-05  1.05D-05     0.9
- d= 0,ls=0.0,diis     6   -113.9062353468 -4.22D-06  2.67D-05  1.22D-06     0.9
- d= 0,ls=0.0,diis     7   -113.9062356897 -3.43D-07  5.48D-06  5.10D-08     1.0
+ d= 0,ls=0.0,diis     1   -113.9026946171 -3.85D-03  3.22D-03  9.21D-03     1.4
+ d= 0,ls=0.0,diis     2   -113.9053753858 -2.68D-03  7.40D-04  4.16D-03     1.5
+ d= 0,ls=0.0,diis     3   -113.9059242928 -5.49D-04  7.80D-04  5.82D-04     1.7
+ d= 0,ls=0.0,diis     4   -113.9061917759 -2.67D-04  2.53D-04  7.35D-05     1.9
+ d= 0,ls=0.0,diis     5   -113.9062311443 -3.94D-05  9.60D-05  1.05D-05     2.0
+ d= 0,ls=0.0,diis     6   -113.9062353599 -4.22D-06  2.67D-05  1.22D-06     2.2
+ d= 0,ls=0.0,diis     7   -113.9062357028 -3.43D-07  5.48D-06  5.10D-08     2.3
 
 
-         Total DFT energy =     -113.906235689650
-      One electron energy =     -217.792526637701
-           Coulomb energy =       86.405976549288
-    Exchange-Corr. energy =      -14.094975748205
+         Total DFT energy =     -113.906235702765
+      One electron energy =     -217.792526646177
+           Coulomb energy =       86.405976560831
+    Exchange-Corr. energy =      -14.094975763844
  Nuclear repulsion energy =       31.351889783871
 
-             COSMO energy =        0.223400363096
+             COSMO energy =        0.223400362553
 
  Numeric. integr. density =        0.000000000000
 
-     Total iterative time =      0.8s
+     Total iterative time =      2.1s
 
 
                                 COSMO-SMD solvation results
@@ -547,32 +541,32 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  Reference for the SMD model:
  Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378
 
-             internal energy in gas <Psi(g)|H|Psi(g)> =      -113.898844820784
-         internal energy in solvent <Psi(s)|H|Psi(s)> =      -113.894141474200
-                               delta internal energy  =         0.004703346584 (    2.95 kcal/mol)
-   total free energy in solvent <Psi(s)|H+V/2|Psi(s)> =      -113.912779499014
- polarization energy contribution <Psi(s)|V/2|Psi(s)> =        -0.018638024814 (  -11.70 kcal/mol)
-    total free energy in solvent including G(SMD-CDS) =      -113.906235689650
+             internal energy in gas <Psi(g)|H|Psi(g)> =      -113.898844834996
+         internal energy in solvent <Psi(s)|H|Psi(s)> =      -113.894141487621
+                               delta internal energy  =         0.004703347375 (    2.95 kcal/mol)
+   total free energy in solvent <Psi(s)|H+V/2|Psi(s)> =      -113.912779512129
+ polarization energy contribution <Psi(s)|V/2|Psi(s)> =        -0.018638024508 (  -11.70 kcal/mol)
+    total free energy in solvent including G(SMD-CDS) =      -113.906235702765
                        G(SMD-CDS) energy contribution =         0.006543809363 (    4.11 kcal/mol)
-     1 M fixed-concentration free energy of solvation =        -0.007390868866 (   -4.64 kcal/mol)
+     1 M fixed-concentration free energy of solvation =        -0.007390867770 (   -4.64 kcal/mol)
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
  Vector    1  Occ=2.000000D+00  E=-2.058329D+01
-              MO Center=  1.1D-18, -1.4D-17,  6.7D-01, r^2= 1.5D-02
+              MO Center=  8.1D-18,  1.5D-18,  6.7D-01, r^2= 1.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.551494  1 O  s                  2      0.471461  1 O  s          
 
  Vector    2  Occ=2.000000D+00  E=-1.134833D+01
-              MO Center= -2.9D-17, -8.4D-17, -5.3D-01, r^2= 2.7D-02
+              MO Center= -5.1D-17, -2.0D-17, -5.3D-01, r^2= 2.7D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     24      0.563540  2 C  s                 25      0.466229  2 C  s          
 
  Vector    3  Occ=2.000000D+00  E=-1.422673D+00
-              MO Center= -5.3D-16,  1.5D-15,  3.5D-01, r^2= 4.9D-01
+              MO Center= -7.9D-16,  2.5D-15,  3.5D-01, r^2= 4.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      0.500180  1 O  s                 10      0.355219  1 O  s          
@@ -582,17 +576,17 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     28      0.085105  2 C  pz                33      0.080387  2 C  s          
 
  Vector    4  Occ=2.000000D+00  E=-8.659213D-01
-              MO Center= -2.1D-15, -1.2D-14, -5.0D-01, r^2= 1.4D+00
+              MO Center=  7.0D-16, -1.9D-14, -5.0D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     29      0.418894  2 C  s                 33      0.312834  2 C  s          
     10     -0.279515  1 O  s                  6     -0.238325  1 O  s          
     25     -0.148295  2 C  s                  9     -0.128480  1 O  pz         
-    32     -0.124013  2 C  pz                48      0.112706  3 H  s          
+    32     -0.124012  2 C  pz                48      0.112706  3 H  s          
     51      0.112706  4 H  s                 47      0.103218  3 H  s          
 
  Vector    5  Occ=2.000000D+00  E=-6.965863D-01
-              MO Center=  5.5D-17,  3.1D-14, -2.4D-01, r^2= 1.3D+00
+              MO Center= -1.2D-16,  5.5D-14, -2.4D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     31      0.304038  2 C  py                 8      0.256818  1 O  py         
@@ -602,17 +596,17 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     47      0.102971  3 H  s                 50     -0.102971  4 H  s          
 
  Vector    6  Occ=2.000000D+00  E=-6.664572D-01
-              MO Center=  9.1D-16, -2.3D-14,  3.1D-01, r^2= 1.3D+00
+              MO Center=  2.0D-15, -1.6D-14,  3.1D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      9      0.339800  1 O  pz                10      0.288212  1 O  s          
     32     -0.282677  2 C  pz                 5      0.227265  1 O  pz         
     13      0.224446  1 O  pz                28     -0.172296  2 C  pz         
      6      0.164557  1 O  s                 36     -0.115075  2 C  pz         
-    48      0.080475  3 H  s                 51      0.080475  4 H  s          
+    48      0.080474  3 H  s                 51      0.080474  4 H  s          
 
  Vector    7  Occ=2.000000D+00  E=-5.546508D-01
-              MO Center=  5.1D-16,  9.8D-17,  3.4D-01, r^2= 9.3D-01
+              MO Center= -2.5D-15, -1.2D-16,  3.4D-01, r^2= 9.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      7      0.361684  1 O  px                11      0.327938  1 O  px         
@@ -622,7 +616,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     15      0.037221  1 O  px         
 
  Vector    8  Occ=2.000000D+00  E=-4.472923D-01
-              MO Center= -5.0D-17,  2.0D-15,  8.2D-03, r^2= 1.6D+00
+              MO Center= -4.9D-17, -1.7D-14,  8.2D-03, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     12      0.378987  1 O  py                 8      0.366503  1 O  py         
@@ -631,18 +625,18 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     35     -0.136449  2 C  py                45      0.134559  2 C  dyz        
     47     -0.106856  3 H  s                 50      0.106856  4 H  s          
 
- Vector    9  Occ=0.000000D+00  E= 7.942254D-02
-              MO Center=  1.2D-13, -2.7D-13, -2.5D-01, r^2= 1.0D+01
+ Vector    9  Occ=0.000000D+00  E= 7.942256D-02
+              MO Center=  5.6D-13, -9.1D-13, -2.5D-01, r^2= 1.0D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      2.919629  2 C  s                 14     -2.152510  1 O  s          
-    17      0.575342  1 O  pz                33      0.564445  2 C  s          
-    49     -0.473945  3 H  s                 52     -0.473945  4 H  s          
-    36      0.399018  2 C  pz                40      0.345603  2 C  pz         
+    37      2.919628  2 C  s                 14     -2.152507  1 O  s          
+    17      0.575341  1 O  pz                33      0.564443  2 C  s          
+    49     -0.473946  3 H  s                 52     -0.473946  4 H  s          
+    36      0.399017  2 C  pz                40      0.345601  2 C  pz         
     29     -0.141108  2 C  s                 48      0.082170  3 H  s          
 
  Vector   10  Occ=0.000000D+00  E= 8.280688D-02
-              MO Center= -1.0D-13,  7.8D-18, -8.3D-01, r^2= 6.6D+00
+              MO Center= -6.1D-13,  2.1D-17, -8.3D-01, r^2= 6.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     38      1.079253  2 C  px                15     -0.520830  1 O  px         
@@ -652,17 +646,17 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     43     -0.059148  2 C  dxz        
 
  Vector   11  Occ=0.000000D+00  E= 9.830171D-02
-              MO Center=  9.4D-15, -1.4D-13, -1.2D+00, r^2= 1.1D+01
+              MO Center=  1.8D-14, -5.1D-13, -1.2D+00, r^2= 1.1D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40     -1.721635  2 C  pz                14      1.598386  1 O  s          
+    40     -1.721636  2 C  pz                14      1.598386  1 O  s          
     49     -0.483528  3 H  s                 52     -0.483528  4 H  s          
-    33     -0.479625  2 C  s                 37     -0.246000  2 C  s          
-    17     -0.202441  1 O  pz                48      0.100282  3 H  s          
+    33     -0.479625  2 C  s                 37     -0.246002  2 C  s          
+    17     -0.202442  1 O  pz                48      0.100282  3 H  s          
     51      0.100282  4 H  s                  6      0.090292  1 O  s          
 
- Vector   12  Occ=0.000000D+00  E= 9.912165D-02
-              MO Center=  2.8D-18,  3.9D-13, -5.9D-01, r^2= 1.2D+01
+ Vector   12  Occ=0.000000D+00  E= 9.912164D-02
+              MO Center= -3.8D-18,  1.3D-12, -5.9D-01, r^2= 1.2D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     39      1.851249  2 C  py                49     -0.864989  3 H  s          
@@ -672,7 +666,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     27     -0.046005  2 C  py                35      0.041617  2 C  py         
 
  Vector   13  Occ=0.000000D+00  E= 1.575574D-01
-              MO Center= -1.4D-14,  9.0D-17, -1.3D-01, r^2= 5.6D+00
+              MO Center=  5.6D-14, -1.1D-16, -1.3D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     34      0.908461  2 C  px                38     -0.807911  2 C  px         
@@ -682,37 +676,37 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     43     -0.026758  2 C  dxz               20     -0.026337  1 O  dxz        
 
  Vector   14  Occ=0.000000D+00  E= 2.513814D-01
-              MO Center=  3.1D-15,  8.9D-15,  1.2D+00, r^2= 5.9D+00
+              MO Center= -3.7D-16, -4.4D-15,  1.2D+00, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.262332  1 O  pz                33      2.200918  2 C  s          
+    17      2.262333  1 O  pz                33      2.200914  2 C  s          
     14     -1.029725  1 O  s                 40     -0.600122  2 C  pz         
     13     -0.280249  1 O  pz                10     -0.269602  1 O  s          
-    36      0.221963  2 C  pz                37      0.081711  2 C  s          
+    36      0.221964  2 C  pz                37      0.081708  2 C  s          
     48     -0.071177  3 H  s                 51     -0.071177  4 H  s          
 
  Vector   15  Occ=0.000000D+00  E= 2.637683D-01
-              MO Center= -2.7D-15,  2.6D-13, -1.2D+00, r^2= 5.5D+00
+              MO Center= -4.1D-14,  5.6D-13, -1.2D+00, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     49      2.614608  3 H  s                 52      2.614608  4 H  s          
-    37     -1.758445  2 C  s                 33     -1.524062  2 C  s          
-    36      1.059003  2 C  pz                14     -0.940366  1 O  s          
-    17      0.722221  1 O  pz                40      0.629139  2 C  pz         
+    37     -1.758445  2 C  s                 33     -1.524065  2 C  s          
+    36      1.059002  2 C  pz                14     -0.940365  1 O  s          
+    17      0.722217  1 O  pz                40      0.629140  2 C  pz         
     29     -0.121024  2 C  s                 28      0.084052  2 C  pz         
 
  Vector   16  Occ=0.000000D+00  E= 2.850534D-01
-              MO Center= -9.1D-18,  1.7D-14,  2.8D-01, r^2= 6.8D+00
+              MO Center= -2.5D-17,  2.2D-13,  2.8D-01, r^2= 6.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      1.629388  1 O  py                49     -1.019021  3 H  s          
+    16      1.629387  1 O  py                49     -1.019021  3 H  s          
     52      1.019021  4 H  s                 12     -0.582182  1 O  py         
     39     -0.351150  2 C  py                48      0.160526  3 H  s          
     51     -0.160526  4 H  s                 35      0.155237  2 C  py         
      4     -0.108836  1 O  py                 8     -0.096136  1 O  py         
 
  Vector   17  Occ=0.000000D+00  E= 3.053559D-01
-              MO Center=  5.0D-14,  5.0D-18,  5.2D-01, r^2= 6.6D+00
+              MO Center=  3.0D-14, -5.0D-17,  5.2D-01, r^2= 6.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     15      1.937389  1 O  px                38     -1.022995  2 C  px         
@@ -721,7 +715,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     34     -0.052564  2 C  px                26      0.032874  2 C  px         
 
  Vector   18  Occ=0.000000D+00  E= 3.304251D-01
-              MO Center=  2.6D-17, -3.7D-13, -7.3D-01, r^2= 7.6D+00
+              MO Center= -5.3D-17, -1.4D-12, -7.3D-01, r^2= 7.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     49      2.876702  3 H  s                 52     -2.876702  4 H  s          
@@ -731,37 +725,37 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     22      0.032410  1 O  dyz               47      0.025702  3 H  s          
 
  Vector   19  Occ=0.000000D+00  E= 3.616454D-01
-              MO Center= -5.0D-14,  1.8D-13,  7.2D-01, r^2= 6.3D+00
+              MO Center= -2.1D-14,  7.0D-13,  7.2D-01, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      6.353356  1 O  s                 37     -2.918595  2 C  s          
-    33     -2.117487  2 C  s                 10     -1.490382  1 O  s          
+    14      6.353354  1 O  s                 37     -2.918595  2 C  s          
+    33     -2.117485  2 C  s                 10     -1.490383  1 O  s          
     40     -1.459669  2 C  pz                17     -1.122573  1 O  pz         
-    36     -0.391678  2 C  pz                13     -0.267137  1 O  pz         
+    36     -0.391676  2 C  pz                13     -0.267136  1 O  pz         
      6     -0.137002  1 O  s                 32      0.105947  2 C  pz         
 
  Vector   20  Occ=0.000000D+00  E= 4.824335D-01
-              MO Center= -2.2D-15, -5.7D-14, -1.2D+00, r^2= 3.6D+00
+              MO Center=  3.3D-15,  9.3D-14, -1.2D+00, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      4.187004  1 O  s                 33     -3.478305  2 C  s          
-    36     -3.383087  2 C  pz                10      1.702738  1 O  s          
-    17     -1.507166  1 O  pz                37     -1.446698  2 C  s          
-    13     -1.049750  1 O  pz                48     -0.469083  3 H  s          
-    51     -0.469083  4 H  s                 40      0.222394  2 C  pz         
+    14      4.187006  1 O  s                 33     -3.478304  2 C  s          
+    36     -3.383086  2 C  pz                10      1.702737  1 O  s          
+    17     -1.507166  1 O  pz                37     -1.446699  2 C  s          
+    13     -1.049749  1 O  pz                48     -0.469083  3 H  s          
+    51     -0.469083  4 H  s                 40      0.222393  2 C  pz         
 
- Vector   21  Occ=0.000000D+00  E= 6.349955D-01
-              MO Center= -2.3D-14, -2.3D-12, -7.5D-01, r^2= 3.8D+00
+ Vector   21  Occ=0.000000D+00  E= 6.349956D-01
+              MO Center=  8.3D-15, -8.7D-12, -7.5D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33     -3.755322  2 C  s                 14      3.534540  1 O  s          
+    33     -3.755323  2 C  s                 14      3.534542  1 O  s          
     49     -1.831927  3 H  s                 52     -1.831927  4 H  s          
     48      1.365511  3 H  s                 51      1.365511  4 H  s          
-    36     -1.211767  2 C  pz                17     -1.192718  1 O  pz         
-    13     -0.864570  1 O  pz                10      0.850603  1 O  s          
+    36     -1.211768  2 C  pz                17     -1.192719  1 O  pz         
+    13     -0.864570  1 O  pz                10      0.850604  1 O  s          
 
  Vector   22  Occ=0.000000D+00  E= 6.368957D-01
-              MO Center= -1.9D-17,  2.3D-12, -3.3D-01, r^2= 3.4D+00
+              MO Center= -8.4D-17,  8.7D-12, -3.3D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     35      2.384123  2 C  py                48     -1.454104  3 H  s          
@@ -771,7 +765,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      8     -0.105546  1 O  py                 4     -0.086624  1 O  py         
 
  Vector   23  Occ=0.000000D+00  E= 7.083956D-01
-              MO Center=  2.4D-15, -8.9D-18, -5.4D-01, r^2= 3.1D+00
+              MO Center= -1.5D-14,  3.3D-17, -5.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     34      1.658612  2 C  px                30     -1.012686  2 C  px         
@@ -781,7 +775,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     20      0.037863  1 O  dxz                3      0.030239  1 O  px         
 
  Vector   24  Occ=0.000000D+00  E= 8.245183D-01
-              MO Center=  1.8D-15,  2.1D-12, -8.7D-01, r^2= 2.7D+00
+              MO Center=  2.1D-15,  3.6D-12, -8.7D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     33      4.939553  2 C  s                 14     -1.782957  1 O  s          
@@ -791,7 +785,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     10     -0.740643  1 O  s                 17      0.506735  1 O  pz         
 
  Vector   25  Occ=0.000000D+00  E= 8.329376D-01
-              MO Center=  2.2D-17, -2.0D-12, -7.2D-01, r^2= 3.3D+00
+              MO Center=  8.0D-18, -3.6D-12, -7.2D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     35      2.851637  2 C  py                49     -2.568853  3 H  s          
@@ -801,27 +795,27 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     27     -0.253920  2 C  py                12     -0.204375  1 O  py         
 
  Vector   26  Occ=0.000000D+00  E= 9.675754D-01
-              MO Center=  5.1D-15, -1.8D-15,  4.0D-01, r^2= 2.4D+00
+              MO Center= -1.4D-15, -5.8D-14,  4.0D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      4.390500  2 C  s                 14     -3.093610  1 O  s          
+    33      4.390502  2 C  s                 14     -3.093611  1 O  s          
     17      1.841488  1 O  pz                29     -1.717215  2 C  s          
-    36      1.530154  2 C  pz                13     -0.882564  1 O  pz         
-    32     -0.842296  2 C  pz                37      0.664370  2 C  s          
+    36      1.530155  2 C  pz                13     -0.882564  1 O  pz         
+    32     -0.842295  2 C  pz                37      0.664371  2 C  s          
     44     -0.316605  2 C  dyy               41     -0.290141  2 C  dxx        
 
  Vector   27  Occ=0.000000D+00  E= 1.247691D+00
-              MO Center=  9.0D-15, -1.3D-14,  5.3D-01, r^2= 2.3D+00
+              MO Center= -5.3D-15,  2.1D-14,  5.3D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      4.292785  2 C  s                 14     -3.026574  1 O  s          
-    13      2.757088  1 O  pz                10     -2.389455  1 O  s          
+    33      4.292786  2 C  s                 14     -3.026575  1 O  s          
+    13      2.757088  1 O  pz                10     -2.389456  1 O  s          
     36      2.210402  2 C  pz                 9     -0.708684  1 O  pz         
     37      0.640084  2 C  s                 46      0.433829  2 C  dzz        
-    17      0.336685  1 O  pz                 6      0.301105  1 O  s          
+    17      0.336686  1 O  pz                 6      0.301105  1 O  s          
 
  Vector   28  Occ=0.000000D+00  E= 1.302602D+00
-              MO Center= -4.8D-15, -2.2D-16,  7.1D-01, r^2= 2.2D+00
+              MO Center=  1.3D-14, -2.2D-17,  7.1D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     11      1.876736  1 O  px                15     -1.106208  1 O  px         
@@ -831,7 +825,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     20      0.051920  1 O  dxz        
 
  Vector   29  Occ=0.000000D+00  E= 1.303108D+00
-              MO Center=  4.1D-16,  1.0D-14,  7.3D-01, r^2= 2.3D+00
+              MO Center=  1.9D-16, -1.2D-14,  7.3D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     12      1.975563  1 O  py                16     -1.119842  1 O  py         
@@ -841,23 +835,23 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     48      0.156335  3 H  s                 51     -0.156335  4 H  s          
 
  Vector   30  Occ=0.000000D+00  E= 1.470547D+00
-              MO Center= -1.2D-15,  3.1D-17, -5.1D-01, r^2= 7.9D-01
+              MO Center= -5.9D-16,  9.0D-16, -5.1D-01, r^2= 7.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     42      1.716021  2 C  dxy               19      0.126374  1 O  dxy        
 
  Vector   31  Occ=0.000000D+00  E= 1.575845D+00
-              MO Center= -7.0D-15, -2.3D-14,  6.9D-01, r^2= 2.3D+00
+              MO Center= -6.9D-15, -2.1D-15,  6.9D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      4.514969  1 O  s                 14     -2.883519  1 O  s          
-     6     -1.572469  1 O  s                 37      1.242465  2 C  s          
-    40      0.741595  2 C  pz                36     -0.737195  2 C  pz         
+    10      4.514970  1 O  s                 14     -2.883520  1 O  s          
+     6     -1.572469  1 O  s                 37      1.242466  2 C  s          
+    40      0.741595  2 C  pz                36     -0.737194  2 C  pz         
     33     -0.558994  2 C  s                 32     -0.467633  2 C  pz         
     13     -0.447474  1 O  pz                29     -0.379276  2 C  s          
 
  Vector   32  Occ=0.000000D+00  E= 1.628239D+00
-              MO Center=  6.6D-16,  7.5D-17, -3.9D-01, r^2= 1.0D+00
+              MO Center= -4.6D-16, -1.1D-16, -3.9D-01, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     43      1.777905  2 C  dxz               11     -0.409601  1 O  px         
@@ -867,17 +861,17 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     30     -0.062152  2 C  px         
 
  Vector   33  Occ=0.000000D+00  E= 1.746854D+00
-              MO Center=  3.0D-15, -2.8D-14, -6.3D-01, r^2= 1.4D+00
+              MO Center=  7.7D-16, -5.2D-14, -6.3D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      2.025746  2 C  s                 48     -1.249685  3 H  s          
+    33      2.025745  2 C  s                 48     -1.249685  3 H  s          
     51     -1.249685  4 H  s                 41     -0.951747  2 C  dxx        
-    44      0.953649  2 C  dyy               10     -0.911046  1 O  s          
-    14     -0.549262  1 O  s                 49      0.533916  3 H  s          
-    52      0.533916  4 H  s                 13      0.490999  1 O  pz         
+    44      0.953649  2 C  dyy               10     -0.911042  1 O  s          
+    14     -0.549263  1 O  s                 49      0.533917  3 H  s          
+    52      0.533917  4 H  s                 13      0.490999  1 O  pz         
 
  Vector   34  Occ=0.000000D+00  E= 1.798233D+00
-              MO Center= -5.6D-17,  3.1D-14, -5.4D-01, r^2= 1.7D+00
+              MO Center= -2.8D-18,  5.8D-14, -5.4D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     45      1.888711  2 C  dyz               48      1.473168  3 H  s          
@@ -887,17 +881,17 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     47     -0.251135  3 H  s                 50      0.251135  4 H  s          
 
  Vector   35  Occ=0.000000D+00  E= 2.220018D+00
-              MO Center=  4.4D-16,  3.2D-15, -5.5D-01, r^2= 1.2D+00
+              MO Center=  1.3D-15,  8.5D-16, -5.5D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     33      2.442230  2 C  s                 14     -1.684223  1 O  s          
-    36      1.468284  2 C  pz                46      1.175852  2 C  dzz        
-    10     -0.907435  1 O  s                 41     -0.786113  2 C  dxx        
+    36      1.468285  2 C  pz                46      1.175852  2 C  dzz        
+    10     -0.907436  1 O  s                 41     -0.786113  2 C  dxx        
     17      0.740261  1 O  pz                44     -0.691732  2 C  dyy        
      9      0.677440  1 O  pz                37      0.511814  2 C  s          
 
  Vector   36  Occ=0.000000D+00  E= 2.648292D+00
-              MO Center=  4.7D-16,  6.3D-16, -1.0D+00, r^2= 1.9D+00
+              MO Center= -2.4D-16, -7.8D-14, -1.0D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     48      1.543937  3 H  s                 51      1.543937  4 H  s          
@@ -907,7 +901,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     28     -0.486958  2 C  pz                14      0.476047  1 O  s          
 
  Vector   37  Occ=0.000000D+00  E= 2.712572D+00
-              MO Center= -7.3D-18, -2.1D-15, -7.6D-01, r^2= 1.8D+00
+              MO Center=  2.5D-17,  8.6D-14, -7.6D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     49     -1.360369  3 H  s                 52      1.360369  4 H  s          
@@ -917,7 +911,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     35      0.595281  2 C  py                39      0.549501  2 C  py         
 
  Vector   38  Occ=0.000000D+00  E= 2.991639D+00
-              MO Center=  1.2D-14,  1.9D-17, -4.6D-01, r^2= 9.4D-01
+              MO Center=  1.4D-14,  5.3D-16, -4.6D-01, r^2= 9.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     30      1.427383  2 C  px                26     -1.279313  2 C  px         
@@ -927,7 +921,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      7     -0.045548  1 O  px         
 
  Vector   39  Occ=0.000000D+00  E= 3.204728D+00
-              MO Center= -3.6D-15, -7.5D-16,  4.3D-01, r^2= 7.8D-01
+              MO Center= -1.9D-15, -7.8D-16,  4.3D-01, r^2= 7.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     33      1.413824  2 C  s                 21     -0.815394  1 O  dyy        
@@ -937,13 +931,13 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     32      0.367798  2 C  pz                28     -0.300892  2 C  pz         
 
  Vector   40  Occ=0.000000D+00  E= 3.205429D+00
-              MO Center=  1.0D-15,  7.2D-17,  6.5D-01, r^2= 4.2D-01
+              MO Center=  6.8D-16, -1.4D-16,  6.5D-01, r^2= 4.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      1.734609  1 O  dxy               42     -0.283038  2 C  dxy        
 
  Vector   41  Occ=0.000000D+00  E= 3.384091D+00
-              MO Center= -5.5D-15, -3.2D-15, -5.2D-01, r^2= 1.2D+00
+              MO Center= -1.2D-14, -7.5D-15, -5.2D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     33      3.156150  2 C  s                 44     -1.588742  2 C  dyy        
@@ -953,17 +947,17 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     47      0.498294  3 H  s                 50      0.498294  4 H  s          
 
  Vector   42  Occ=0.000000D+00  E= 3.488366D+00
-              MO Center= -1.5D-16,  9.0D-15, -6.9D-01, r^2= 9.6D-01
+              MO Center= -5.4D-16,  1.0D-14, -6.9D-01, r^2= 9.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.585353  2 C  py                35     -1.314238  2 C  py         
-    27     -1.175022  2 C  py                47     -0.745633  3 H  s          
+    31      1.585353  2 C  py                35     -1.314239  2 C  py         
+    27     -1.175021  2 C  py                47     -0.745633  3 H  s          
     50      0.745633  4 H  s                 48      0.577519  3 H  s          
     51     -0.577519  4 H  s                 45     -0.560175  2 C  dyz        
     49      0.339510  3 H  s                 52     -0.339510  4 H  s          
 
  Vector   43  Occ=0.000000D+00  E= 3.662178D+00
-              MO Center=  1.1D-14,  2.8D-16, -9.9D-02, r^2= 8.0D-01
+              MO Center= -1.5D-15, -2.4D-15, -9.9D-02, r^2= 8.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     32      1.933871  2 C  pz                14      1.334494  1 O  s          
@@ -973,7 +967,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     41      0.580267  2 C  dxx               17     -0.529466  1 O  pz         
 
  Vector   44  Occ=0.000000D+00  E= 3.717042D+00
-              MO Center= -1.6D-14, -8.3D-17,  4.9D-01, r^2= 7.1D-01
+              MO Center=  2.6D-17,  2.3D-17,  4.9D-01, r^2= 7.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     20      1.831558  1 O  dxz               43      0.934237  2 C  dxz        
@@ -982,7 +976,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     34     -0.161052  2 C  px         
 
  Vector   45  Occ=0.000000D+00  E= 3.767030D+00
-              MO Center= -1.4D-16, -3.5D-15,  4.0D-01, r^2= 9.2D-01
+              MO Center=  1.2D-16,  1.1D-14,  4.0D-01, r^2= 9.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     22      1.826567  1 O  dyz               45      1.179084  2 C  dyz        
@@ -992,7 +986,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     48     -0.315355  3 H  s                 51      0.315355  4 H  s          
 
  Vector   46  Occ=0.000000D+00  E= 4.189461D+00
-              MO Center= -8.2D-16,  4.0D-16,  5.8D-01, r^2= 9.1D-01
+              MO Center= -4.9D-16, -1.7D-15,  5.8D-01, r^2= 9.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     10      2.578241  1 O  s                 32     -2.011660  2 C  pz         
@@ -1002,7 +996,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     18     -0.591035  1 O  dxx               36     -0.452290  2 C  pz         
 
  Vector   47  Occ=0.000000D+00  E= 5.528435D+00
-              MO Center=  4.4D-16,  4.9D-17,  6.6D-01, r^2= 5.5D-01
+              MO Center=  4.3D-15, -1.9D-16,  6.6D-01, r^2= 5.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      7      1.528577  1 O  px                 3     -1.289855  1 O  px         
@@ -1012,7 +1006,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     20     -0.052238  1 O  dxz               26      0.034033  2 C  px         
 
  Vector   48  Occ=0.000000D+00  E= 5.569706D+00
-              MO Center=  8.0D-17, -6.7D-15,  6.5D-01, r^2= 5.6D-01
+              MO Center=  5.8D-16, -5.2D-15,  6.5D-01, r^2= 5.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      8      1.556598  1 O  py                 4     -1.288861  1 O  py         
@@ -1022,27 +1016,27 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     51      0.132858  4 H  s                 22     -0.071404  1 O  dyz        
 
  Vector   49  Occ=0.000000D+00  E= 6.111455D+00
-              MO Center= -1.6D-15,  8.4D-16,  7.7D-01, r^2= 6.1D-01
+              MO Center= -1.6D-15,  5.4D-15,  7.7D-01, r^2= 6.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.916706  1 O  pz                10     -1.883499  1 O  s          
+     9      1.916705  1 O  pz                10     -1.883499  1 O  s          
     14      1.377522  1 O  s                  5     -1.188176  1 O  pz         
-    32      1.137696  2 C  pz                 6     -1.024057  1 O  s          
+    32      1.137695  2 C  pz                 6     -1.024058  1 O  s          
     46      0.894851  2 C  dzz               21      0.783644  1 O  dyy        
     18      0.768869  1 O  dxx               37     -0.514551  2 C  s          
 
  Vector   50  Occ=0.000000D+00  E= 6.943042D+00
-              MO Center=  1.5D-15,  7.1D-15,  4.1D-01, r^2= 5.0D-01
+              MO Center= -4.1D-15,  1.7D-15,  4.1D-01, r^2= 5.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      2.234325  1 O  s                 23     -1.888903  1 O  dzz        
     18     -1.368122  1 O  dxx               21     -1.355457  1 O  dyy        
-     9      1.183659  1 O  pz                32      0.995654  2 C  pz         
-    10      0.935320  1 O  s                 46      0.851750  2 C  dzz        
+     9      1.183660  1 O  pz                32      0.995654  2 C  pz         
+    10      0.935320  1 O  s                 46      0.851751  2 C  dzz        
      2     -0.643934  1 O  s                  5     -0.554491  1 O  pz         
 
  Vector   51  Occ=0.000000D+00  E= 2.755288D+01
-              MO Center= -3.7D-16, -6.0D-16, -5.2D-01, r^2= 1.5D-01
+              MO Center=  4.4D-17,  3.1D-15, -5.2D-01, r^2= 1.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     25      2.567974  2 C  s                 24     -2.114633  2 C  s          
@@ -1052,7 +1046,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     17     -0.257591  1 O  pz                37     -0.173931  2 C  s          
 
  Vector   52  Occ=0.000000D+00  E= 5.703282D+01
-              MO Center= -2.5D-18,  1.8D-16,  6.7D-01, r^2= 6.9D-02
+              MO Center= -9.7D-17,  4.7D-17,  6.7D-01, r^2= 6.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      2.713438  1 O  s                  1     -2.323555  1 O  s          
@@ -1080,18 +1074,15 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      0   0 0 0     -0.000000     -8.000000     -8.000000     16.000000
 
      1   1 0 0      0.000000      0.000000      0.000000      0.000000
-     1   0 1 0      0.000000      0.000000      0.000000      0.000000
-     1   0 0 1     -1.580467     -0.790231     -0.790231     -0.000004
+     1   0 1 0     -0.000000     -0.000000     -0.000000      0.000000
+     1   0 0 1     -1.580467     -0.790232     -0.790232     -0.000004
 
      2   2 0 0     -8.677774     -4.338887     -4.338887      0.000000
      2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
-     2   1 0 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   1 0 1      0.000000      0.000000      0.000000      0.000000
      2   0 2 0     -8.354997     -7.313003     -7.313003      6.271009
-     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
-     2   0 0 2     -8.997820    -18.408078    -18.408078     27.818335
-
-
- Parallel integral file used      10 records with       0 large values
+     2   0 1 1      0.000000      0.000000      0.000000      0.000000
+     2   0 0 2     -8.997820    -18.408077    -18.408077     27.818335
 
                                 NWChem TDDFT Module
                                 -------------------
@@ -1131,12 +1122,14 @@ File balance: exchanges=     0  moved=     0  time=   0.0
       Symmetry restriction : off
                  Algorithm : Incore multiple tensor contraction
         Davidson threshold :  0.10D-03
+ in cosmo_initialize ...
+ calling solv_data for solv:h2o     
 
  solvent parameters
  solvname_short: h2o     
  solvname_long:  water                              
  dielec:       78.4000
- dielecinf:     1.8000
+ dielecinf:     1.7769
  aqueous SMD model solvent descriptors
  dielec:       78.4000
  sola:          0.8200
@@ -1160,14 +1153,17 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  number of -cosmo- surface points =      276
  molecular surface =     53.589 angstrom**2
  molecular volume  =     28.564 angstrom**3
+ nat:                     4
+ ixmem:                  1008
+ calling mnsol_interface()
  G(SMD-CDS) energy (kcal/mol)  =     4.106
  SMD-CDS SASA (angstrom**2)    =    74.096
 
 
             Memory Information
             ------------------
-          Available GA space size is         104854068 doubles
-          Available MA space size is          26209740 doubles
+          Available GA space size is         157282868 doubles
+          Available MA space size is          52424140 doubles
           Length of a trial vector is          352
           Estimated peak GA usage is           6563952 doubles
           Estimated peak MA usage is             51000 doubles
@@ -1193,26 +1189,26 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
   Iter   NTrls   NConv    DeltaV     DeltaE      Time   
   ----  ------  ------  ---------  ---------  --------- 
-    1     10       0     0.20E+00   0.10+100        1.8
-    2     20       0     0.10E+00   0.34E-01        2.0
-    3     30       0     0.37E-01   0.24E-01        2.0
-    4     40       0     0.24E+00   0.45E-01        2.0
-    5     50       0     0.57E-01   0.30E-01        2.1
-    6     60       3     0.15E-01   0.20E-02        2.0
-    7     67       5     0.35E-02   0.75E-04        1.9
-    8     72       9     0.68E-03   0.29E-05        1.9
-    9     73       9     0.11E-03   0.98E-07        1.6
-   10     74      10     0.87E-04   0.38E-08        1.7
+    1     10       0     0.20E+00   0.10+100        1.3
+    2     20       0     0.10E+00   0.34E-01        1.4
+    3     30       0     0.37E-01   0.24E-01        1.5
+    4     40       0     0.24E+00   0.45E-01        1.3
+    5     50       0     0.57E-01   0.30E-01        1.4
+    6     60       3     0.15E-01   0.20E-02        1.3
+    7     67       5     0.35E-02   0.75E-04        1.3
+    8     72       9     0.68E-03   0.29E-05        1.2
+    9     73       9     0.11E-03   0.98E-07        0.9
+   10     74      10     0.87E-04   0.38E-08        0.9
   ----  ------  ------  ---------  ---------  --------- 
   Convergence criterion met
 
-  Ground state a        -113.906235689650 a.u.
+  Ground state a        -113.906235702765 a.u.
 
   ----------------------------------------------------------------------------
-  Root   1 singlet a              0.183867542 a.u.                5.0033 eV 
+  Root   1 singlet a              0.183867544 a.u.                5.0033 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.66751  XZ -0.00000
+     Transition Moments    X -0.00000   Y -0.00000   Z -0.00000
+     Transition Moments   XX  0.00000  XY  0.66751  XZ  0.00000
      Transition Moments   YY  0.00000  YZ -0.00000  ZZ -0.00000
      Dipole Oscillator Strength                    0.0000000000
      Electric Quadrupole                           0.0000000147
@@ -1227,15 +1223,15 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      Occ.    8  a   ---  Virt.   23  a       -0.08836
      Occ.    8  a   ---  Virt.   28  a        0.05561
   ----------------------------------------------------------------------------
-  Root   2 singlet a              0.326533088 a.u.                8.8854 eV 
+  Root   2 singlet a              0.326533101 a.u.                8.8854 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.05701   Z -0.00000
-     Transition Moments   XX -0.00000  XY  0.00000  XZ  0.00000
+     Transition Moments    X -0.00000   Y  0.05701   Z  0.00000
+     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
      Transition Moments   YY  0.00000  YZ -1.50372  ZZ  0.00000
-     Dipole Oscillator Strength                    0.0007075204
+     Dipole Oscillator Strength                    0.0007075209
      Electric Quadrupole                           0.0000004192
      Magnetic Dipole                               0.0000019230
-     Total Oscillator Strength                     0.0007098626
+     Total Oscillator Strength                     0.0007098631
 
      Occ.    5  a   ---  Virt.   11  a       -0.06277
      Occ.    8  a   ---  Virt.    9  a        0.91765
@@ -1244,34 +1240,34 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      Occ.    8  a   ---  Virt.   15  a        0.09213
      Occ.    8  a   ---  Virt.   19  a        0.22534
   ----------------------------------------------------------------------------
-  Root   3 singlet a              0.363278698 a.u.                9.8853 eV 
+  Root   3 singlet a              0.363278701 a.u.                9.8853 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X -0.00000   Y  0.59452   Z -0.00000
-     Transition Moments   XX  0.00000  XY -0.00000  XZ -0.00000
-     Transition Moments   YY  0.00000  YZ -1.18743  ZZ -0.00000
-     Dipole Oscillator Strength                    0.0856021171
+     Transition Moments    X  0.00000   Y -0.59452   Z -0.00000
+     Transition Moments   XX -0.00000  XY  0.00000  XZ -0.00000
+     Transition Moments   YY  0.00000  YZ  1.18743  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0856021190
      Electric Quadrupole                           0.0000003600
      Magnetic Dipole                               0.0000001717
-     Total Oscillator Strength                     0.0856026488
+     Total Oscillator Strength                     0.0856026507
 
-     Occ.    5  a   ---  Virt.    9  a       -0.09506
-     Occ.    5  a   ---  Virt.   11  a       -0.05636
-     Occ.    8  a   ---  Virt.    9  a        0.29389
-     Occ.    8  a   ---  Virt.   11  a        0.91442
-     Occ.    8  a   ---  Virt.   14  a       -0.08529
-     Occ.    8  a   ---  Virt.   15  a        0.16204
-     Occ.    8  a   ---  Virt.   19  a       -0.10716
-     Occ.    8  a   ---  Virt.   20  a        0.11252
+     Occ.    5  a   ---  Virt.    9  a        0.09506
+     Occ.    5  a   ---  Virt.   11  a        0.05636
+     Occ.    8  a   ---  Virt.    9  a       -0.29389
+     Occ.    8  a   ---  Virt.   11  a       -0.91442
+     Occ.    8  a   ---  Virt.   14  a        0.08529
+     Occ.    8  a   ---  Virt.   15  a       -0.16204
+     Occ.    8  a   ---  Virt.   19  a        0.10716
+     Occ.    8  a   ---  Virt.   20  a       -0.11252
   ----------------------------------------------------------------------------
-  Root   4 singlet a              0.364604507 a.u.                9.9214 eV 
+  Root   4 singlet a              0.364604504 a.u.                9.9214 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X -0.00000   Y -0.00000   Z -0.95272
+     Transition Moments    X  0.00000   Y -0.00000   Z -0.95272
      Transition Moments   XX  0.49134  XY -0.00000  XZ -0.00000
      Transition Moments   YY  0.74384  YZ  0.00000  ZZ -0.05552
-     Dipole Oscillator Strength                    0.2206305999
+     Dipole Oscillator Strength                    0.2206305645
      Electric Quadrupole                           0.0000000431
      Magnetic Dipole                               0.0000000000
-     Total Oscillator Strength                     0.2206306430
+     Total Oscillator Strength                     0.2206306076
 
      Occ.    4  a   ---  Virt.    9  a       -0.05479
      Occ.    5  a   ---  Virt.   16  a        0.08319
@@ -1283,111 +1279,111 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      Occ.    8  a   ---  Virt.   18  a        0.14784
      Occ.    8  a   ---  Virt.   22  a        0.07962
   ----------------------------------------------------------------------------
-  Root   5 singlet a              0.384584651 a.u.               10.4651 eV 
+  Root   5 singlet a              0.384584653 a.u.               10.4651 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z -0.00000
-     Transition Moments   XX  0.00000  XY -0.00614  XZ -0.00000
-     Transition Moments   YY -0.00000  YZ -0.00000  ZZ -0.00000
+     Transition Moments    X -0.00000   Y  0.00000   Z  0.00000
+     Transition Moments   XX -0.00000  XY  0.00614  XZ  0.00000
+     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
      Dipole Oscillator Strength                    0.0000000000
      Electric Quadrupole                           0.0000000000
      Magnetic Dipole                               0.0000001224
      Total Oscillator Strength                     0.0000001224
 
-     Occ.    5  a   ---  Virt.   10  a        0.10407
-     Occ.    5  a   ---  Virt.   13  a        0.11107
-     Occ.    5  a   ---  Virt.   17  a        0.08364
-     Occ.    8  a   ---  Virt.   10  a        0.57883
-     Occ.    8  a   ---  Virt.   13  a       -0.77476
-     Occ.    8  a   ---  Virt.   17  a        0.15123
-     Occ.    8  a   ---  Virt.   23  a        0.09607
+     Occ.    5  a   ---  Virt.   10  a       -0.10407
+     Occ.    5  a   ---  Virt.   13  a       -0.11107
+     Occ.    5  a   ---  Virt.   17  a       -0.08364
+     Occ.    8  a   ---  Virt.   10  a       -0.57883
+     Occ.    8  a   ---  Virt.   13  a        0.77476
+     Occ.    8  a   ---  Virt.   17  a       -0.15123
+     Occ.    8  a   ---  Virt.   23  a       -0.09607
   ----------------------------------------------------------------------------
-  Root   6 singlet a              0.385428156 a.u.               10.4880 eV 
+  Root   6 singlet a              0.385428158 a.u.               10.4880 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.01041   Y -0.00000   Z  0.00000
-     Transition Moments   XX -0.00000  XY -0.00000  XZ -1.11730
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
+     Transition Moments    X -0.01041   Y  0.00000   Z -0.00000
+     Transition Moments   XX  0.00000  XY  0.00000  XZ  1.11730
+     Transition Moments   YY -0.00000  YZ -0.00000  ZZ -0.00000
      Dipole Oscillator Strength                    0.0000278447
      Electric Quadrupole                           0.0000003806
      Magnetic Dipole                               0.0000075250
      Total Oscillator Strength                     0.0000357503
 
-     Occ.    3  a   ---  Virt.   10  a        0.05249
-     Occ.    3  a   ---  Virt.   13  a        0.06063
-     Occ.    6  a   ---  Virt.   10  a       -0.72537
-     Occ.    6  a   ---  Virt.   13  a       -0.62490
-     Occ.    6  a   ---  Virt.   17  a       -0.23224
-     Occ.    6  a   ---  Virt.   23  a        0.11263
-     Occ.    6  a   ---  Virt.   28  a       -0.06271
+     Occ.    3  a   ---  Virt.   10  a       -0.05249
+     Occ.    3  a   ---  Virt.   13  a       -0.06063
+     Occ.    6  a   ---  Virt.   10  a        0.72537
+     Occ.    6  a   ---  Virt.   13  a        0.62490
+     Occ.    6  a   ---  Virt.   17  a        0.23224
+     Occ.    6  a   ---  Virt.   23  a       -0.11263
+     Occ.    6  a   ---  Virt.   28  a        0.06271
   ----------------------------------------------------------------------------
   Root   7 singlet a              0.385532030 a.u.               10.4909 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y -0.00000   Z -0.58827
-     Transition Moments   XX  0.50640  XY -0.00000  XZ -0.00000
-     Transition Moments   YY -0.61906  YZ  0.00000  ZZ -0.94182
-     Dipole Oscillator Strength                    0.0889465772
+     Transition Moments    X -0.00000   Y -0.00000   Z  0.58827
+     Transition Moments   XX -0.50640  XY  0.00000  XZ  0.00000
+     Transition Moments   YY  0.61906  YZ  0.00000  ZZ  0.94182
+     Dipole Oscillator Strength                    0.0889466018
      Electric Quadrupole                           0.0000001764
      Magnetic Dipole                               0.0000000000
-     Total Oscillator Strength                     0.0889467536
+     Total Oscillator Strength                     0.0889467782
 
-     Occ.    6  a   ---  Virt.   20  a        0.07668
-     Occ.    6  a   ---  Virt.   21  a        0.05002
-     Occ.    6  a   ---  Virt.   24  a       -0.05327
-     Occ.    6  a   ---  Virt.   26  a        0.05455
-     Occ.    6  a   ---  Virt.   27  a        0.05192
-     Occ.    7  a   ---  Virt.   10  a       -0.65303
-     Occ.    7  a   ---  Virt.   13  a       -0.42459
-     Occ.    7  a   ---  Virt.   17  a       -0.10565
-     Occ.    8  a   ---  Virt.   12  a       -0.54357
-     Occ.    8  a   ---  Virt.   16  a        0.13947
-     Occ.    8  a   ---  Virt.   18  a       -0.14933
-     Occ.    8  a   ---  Virt.   22  a        0.08680
+     Occ.    6  a   ---  Virt.   20  a       -0.07668
+     Occ.    6  a   ---  Virt.   21  a       -0.05002
+     Occ.    6  a   ---  Virt.   24  a        0.05327
+     Occ.    6  a   ---  Virt.   26  a       -0.05455
+     Occ.    6  a   ---  Virt.   27  a       -0.05192
+     Occ.    7  a   ---  Virt.   10  a        0.65303
+     Occ.    7  a   ---  Virt.   13  a        0.42459
+     Occ.    7  a   ---  Virt.   17  a        0.10565
+     Occ.    8  a   ---  Virt.   12  a        0.54357
+     Occ.    8  a   ---  Virt.   16  a       -0.13947
+     Occ.    8  a   ---  Virt.   18  a        0.14933
+     Occ.    8  a   ---  Virt.   22  a       -0.08680
   ----------------------------------------------------------------------------
-  Root   8 singlet a              0.417704168 a.u.               11.3663 eV 
+  Root   8 singlet a              0.417704167 a.u.               11.3663 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y -0.00000   Z  0.00000
-     Transition Moments   XX -0.00000  XY  0.73504  XZ  0.00000
-     Transition Moments   YY -0.00000  YZ  0.00000  ZZ -0.00000
+     Transition Moments    X -0.00000   Y  0.00000   Z -0.00000
+     Transition Moments   XX  0.00000  XY -0.73504  XZ  0.00000
+     Transition Moments   YY  0.00000  YZ -0.00000  ZZ  0.00000
      Dipole Oscillator Strength                    0.0000000000
      Electric Quadrupole                           0.0000002097
      Magnetic Dipole                               0.0000013916
      Total Oscillator Strength                     0.0000016013
 
-     Occ.    5  a   ---  Virt.   10  a       -0.70740
-     Occ.    5  a   ---  Virt.   13  a       -0.60933
-     Occ.    5  a   ---  Virt.   17  a       -0.18605
-     Occ.    5  a   ---  Virt.   23  a        0.10573
-     Occ.    8  a   ---  Virt.   10  a        0.21390
-     Occ.    8  a   ---  Virt.   13  a       -0.07958
-     Occ.    8  a   ---  Virt.   17  a       -0.15468
+     Occ.    5  a   ---  Virt.   10  a        0.70740
+     Occ.    5  a   ---  Virt.   13  a        0.60933
+     Occ.    5  a   ---  Virt.   17  a        0.18605
+     Occ.    5  a   ---  Virt.   23  a       -0.10573
+     Occ.    8  a   ---  Virt.   10  a       -0.21390
+     Occ.    8  a   ---  Virt.   13  a        0.07958
+     Occ.    8  a   ---  Virt.   17  a        0.15468
   ----------------------------------------------------------------------------
-  Root   9 singlet a              0.431429068 a.u.               11.7398 eV 
+  Root   9 singlet a              0.431429078 a.u.               11.7398 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X -0.62554   Y -0.00000   Z -0.00000
-     Transition Moments   XX -0.00000  XY  0.00000  XZ -0.46704
-     Transition Moments   YY  0.00000  YZ -0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                    0.1125442197
+     Transition Moments    X  0.62554   Y -0.00000   Z -0.00000
+     Transition Moments   XX  0.00000  XY -0.00000  XZ  0.46704
+     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.1125442558
      Electric Quadrupole                           0.0000000933
      Magnetic Dipole                               0.0000000170
-     Total Oscillator Strength                     0.1125443300
+     Total Oscillator Strength                     0.1125443661
 
-     Occ.    7  a   ---  Virt.    9  a        0.88923
-     Occ.    7  a   ---  Virt.   11  a       -0.38387
-     Occ.    7  a   ---  Virt.   15  a        0.05459
-     Occ.    7  a   ---  Virt.   19  a        0.23643
+     Occ.    7  a   ---  Virt.    9  a       -0.88923
+     Occ.    7  a   ---  Virt.   11  a        0.38387
+     Occ.    7  a   ---  Virt.   15  a       -0.05459
+     Occ.    7  a   ---  Virt.   19  a       -0.23643
   ----------------------------------------------------------------------------
-  Root  10 singlet a              0.465493118 a.u.               12.6667 eV 
+  Root  10 singlet a              0.465493130 a.u.               12.6667 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.31030   Z -0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ -0.00000
-     Transition Moments   YY  0.00000  YZ  0.24482  ZZ -0.00000
-     Dipole Oscillator Strength                    0.0298796469
+     Transition Moments    X  0.00000   Y  0.31030   Z  0.00000
+     Transition Moments   XX -0.00000  XY  0.00000  XZ  0.00000
+     Transition Moments   YY  0.00000  YZ  0.24483  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0298795071
      Electric Quadrupole                           0.0000000322
      Magnetic Dipole                               0.0000032653
-     Total Oscillator Strength                     0.0298829444
+     Total Oscillator Strength                     0.0298828046
 
      Occ.    5  a   ---  Virt.    9  a       -0.08048
      Occ.    5  a   ---  Virt.   11  a        0.11029
-     Occ.    5  a   ---  Virt.   14  a       -0.09492
+     Occ.    5  a   ---  Virt.   14  a       -0.09493
      Occ.    8  a   ---  Virt.    9  a       -0.08058
      Occ.    8  a   ---  Virt.   14  a       -0.96233
      Occ.    8  a   ---  Virt.   19  a        0.08774
@@ -1396,12 +1392,13 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
               Target root =      1
           Target symmetry = none
-      Ground state energy =   -113.906235689650
-        Excitation energy =      0.183867542154
-     Excited state energy =   -113.722368147497
+      Ground state energy =   -113.906235702765
+        Excitation energy =      0.183867543588
+     Excited state energy =   -113.722368159177
 
-  stored tddft:energy   -113.72236814749651     
- fn_civecs: ./H2COWat_VEMExc_CISHF.civecs_singlet                                                                                                                                                                                                                          
+  stored tddft:energy   -113.72236815917697     
+ fn_civecs: ./H2COWat_VEMExc_CISHF.civecs_singlet                                                                                                                                                                                                                           
+  open iostat                     0
 
   CI vectors are stored in ./H2COWat_VEMExc_CISHF.civecs_si
 
@@ -1411,12 +1408,14 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
  ./H2COWat_VEMExc_CISHF.civecs_singlet                                                                                                                                                                                                                          
+ in cosmo_initialize ...
+ calling solv_data for solv:h2o     
 
  solvent parameters
  solvname_short: h2o     
  solvname_long:  water                              
  dielec:       78.4000
- dielecinf:     1.8000
+ dielecinf:     1.7769
  aqueous SMD model solvent descriptors
  dielec:       78.4000
  sola:          0.8200
@@ -1440,6 +1439,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  number of -cosmo- surface points =      276
  molecular surface =     53.589 angstrom**2
  molecular volume  =     28.564 angstrom**3
+ nat:                     4
+ ixmem:                  1008
+ calling mnsol_interface()
  G(SMD-CDS) energy (kcal/mol)  =     4.106
  SMD-CDS SASA (angstrom**2)    =    74.096
 
@@ -1447,10 +1449,10 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  Number of Singlet roots   1
  Singlet roots    1
 
- Start at time  cpu:       20.5s  wall:       20.5s
+ Start at time  cpu:       15.4s  wall:       15.4s
 
  nroot:                     1
-TDDFT Energy Check(  1) =       0.18386754215365
+TDDFT Energy Check(  1) =       0.18386754358833
 
 
 Iterative solution of linear equations
@@ -1459,19 +1461,19 @@ Iterative solution of linear equations
   Maximum subspace       40
         Iterations      250
        Convergence  1.0D-05
-        Start time     26.8
+        Start time     18.8
 
 
    iter   nsub   residual    time
    ----  ------  --------  ---------
-     1      1    1.22D-01      28.5
-     2      2    2.65D-02      30.2
-     3      3    5.53D-03      31.8
-     4      4    1.33D-03      33.4
-     5      5    3.97D-04      35.0
-     6      6    8.37D-05      36.5
-     7      7    1.51D-05      38.1
-     8      8    1.65D-06      39.5
+     1      1    1.22D-01      19.6
+     2      2    2.65D-02      20.5
+     3      3    5.53D-03      21.4
+     4      4    1.33D-03      22.3
+     5      5    3.97D-04      23.2
+     6      6    8.37D-05      24.2
+     7      7    1.51D-05      25.3
+     8      8    1.65D-06      26.2
 
      Multipole analysis of the density
      ---------------------------------
@@ -1481,11 +1483,11 @@ Iterative solution of linear equations
      0   0 0 0     -0.000000
 
      1   1 0 0      0.000000
-     1   0 1 0      0.000000
+     1   0 1 0     -0.000000
      1   0 0 1     -1.038719
 
      2   2 0 0    -10.555305
-     2   1 1 0      0.000000
+     2   1 1 0     -0.000000
      2   1 0 1     -0.000000
      2   0 2 0     -7.384733
      2   0 1 1     -0.000000
@@ -1503,18 +1505,18 @@ Iterative solution of linear equations
 
  excitation spectrum data:  GS = initial state, ES = final state
  iteration #1
- (1)          GS equilibrium total free energy =      -113.9127794990
- (2)               GS polarization free energy =        -0.0186380248 (   -0.5072 eV)
- (3)                 GSRF ES total free energy =      -113.7289119569
- (4)          GSRF ES polarization free energy =        -0.0047785681 (   -0.1300 eV)
- (5)          GSRF excitation energy (3) - (1) =         0.1838675422 (    5.0033 eV)
- (6)                cGSRF ES total free energy =      -113.7318080898
- (7)         cGSRF ES polarization free energy =        -0.0076747011 (   -0.2088 eV)
- (8)        fast polarization component of (7) =        -0.0050473804 (   -0.1373 eV)
- (9)                 1/2 * delV * delQdyn term =        -0.0028961329 (   -0.0788 eV)
- (10)        cGSRF excitation energy (6) - (1) =         0.1809714092 (    4.9245 eV)
+ (1)          GS equilibrium total free energy =      -113.9127795121
+ (2)               GS polarization free energy =        -0.0186380245 (   -0.5072 eV)
+ (3)                 GSRF ES total free energy =      -113.7289119685
+ (4)          GSRF ES polarization free energy =        -0.0047785675 (   -0.1300 eV)
+ (5)          GSRF excitation energy (3) - (1) =         0.1838675436 (    5.0033 eV)
+ (6)                cGSRF ES total free energy =      -113.7317610157
+ (7)         cGSRF ES polarization free energy =        -0.0076276147 (   -0.2076 eV)
+ (8)        fast polarization component of (7) =        -0.0049653190 (   -0.1351 eV)
+ (9)                 1/2 * delV * delQdyn term =        -0.0028490472 (   -0.0775 eV)
+ (10)        cGSRF excitation energy (6) - (1) =         0.1810184964 (    4.9258 eV)
 
- TDDFT Gradient time  cpu:       24.1s  wall:       24.1s
+ TDDFT Gradient time  cpu:       13.8s  wall:       13.8s
 
                                  NWChem DFT Module
                                  -----------------
@@ -1531,12 +1533,14 @@ Iterative solution of linear equations
  H                          6-311+G*                 3        3   3s
 
 
+ in cosmo_initialize ...
+ calling solv_data for solv:h2o     
 
  solvent parameters
  solvname_short: h2o     
  solvname_long:  water                              
  dielec:       78.4000
- dielecinf:     1.8000
+ dielecinf:     1.7769
  aqueous SMD model solvent descriptors
  dielec:       78.4000
  sola:          0.8200
@@ -1583,6 +1587,9 @@ Iterative solution of linear equations
  ...... end of -cosmo- initialization ......
 
 
+ nat:                     4
+ ixmem:                  1008
+ calling mnsol_interface()
  G(SMD-CDS) energy (kcal/mol)  =     4.106
  SMD-CDS SASA (angstrom**2)    =    74.096
 
@@ -1638,63 +1645,51 @@ Iterative solution of linear equations
 
 
 
-   Time after variat. SCF:     44.6
-   Time prior to 1st pass:     44.6
-
- Integral file          = ./H2COWat_VEMExc_CISHF.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =     10        Max. records in file   = 120026
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 6.120D+04 #integrals = 3.799D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
+   Time after variat. SCF:     29.2
+   Time prior to 1st pass:     29.2
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.45            12447348
-          Stack Space remaining (MW):       13.11            13106780
+           Heap Space remaining (MW):       26.21            26209922
+          Stack Space remaining (MW):       26.21            26213980
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0          1   -113.9031153149 -1.45D+02  0.00D+00              44.7
- d= 0,ls=0.0          2   -113.9031153149  0.00D+00  0.00D+00              44.8
+ d= 0,ls=0.0          1   -113.9031660535 -1.45D+02  0.00D+00              29.4
+ d= 0,ls=0.0          2   -113.9031660535  0.00D+00  0.00D+00              29.5
 
 
-         Total DFT energy =     -113.903115314863
-      One electron energy =     -217.761130047988
-           Coulomb energy =       86.406174158795
-    Exchange-Corr. energy =      -14.095001270170
+         Total DFT energy =     -113.903166053518
+      One electron energy =     -217.761643304827
+           Coulomb energy =       86.406174170985
+    Exchange-Corr. energy =      -14.095001285865
  Nuclear repulsion energy =       31.351889783871
 
-             COSMO energy =        0.194952060629
+             COSMO energy =        0.195414582317
 
  Numeric. integr. density =        0.000000000000
 
-     Total iterative time =      0.2s
+     Total iterative time =      0.3s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    1  Occ=2.000000D+00  E=-2.057673D+01
-              MO Center=  1.1D-18, -1.4D-17,  6.7D-01, r^2= 1.5D-02
+ Vector    1  Occ=2.000000D+00  E=-2.057684D+01
+              MO Center=  8.1D-18,  1.5D-18,  6.7D-01, r^2= 1.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.551494  1 O  s                  2      0.471461  1 O  s          
 
- Vector    2  Occ=2.000000D+00  E=-1.135167D+01
-              MO Center= -2.9D-17, -8.4D-17, -5.3D-01, r^2= 2.7D-02
+ Vector    2  Occ=2.000000D+00  E=-1.135161D+01
+              MO Center= -5.1D-17, -2.0D-17, -5.3D-01, r^2= 2.7D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     24      0.563540  2 C  s                 25      0.466229  2 C  s          
 
- Vector    3  Occ=2.000000D+00  E=-1.418862D+00
-              MO Center= -5.3D-16,  1.5D-15,  3.5D-01, r^2= 4.9D-01
+ Vector    3  Occ=2.000000D+00  E=-1.418924D+00
+              MO Center= -7.9D-16,  2.5D-15,  3.5D-01, r^2= 4.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      0.500180  1 O  s                 10      0.355219  1 O  s          
@@ -1703,18 +1698,18 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      9     -0.099545  1 O  pz                25     -0.095766  2 C  s          
     28      0.085105  2 C  pz                33      0.080387  2 C  s          
 
- Vector    4  Occ=2.000000D+00  E=-8.676697D-01
-              MO Center= -2.1D-15, -1.2D-14, -5.0D-01, r^2= 1.4D+00
+ Vector    4  Occ=2.000000D+00  E=-8.676413D-01
+              MO Center=  7.0D-16, -1.9D-14, -5.0D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     29      0.418894  2 C  s                 33      0.312834  2 C  s          
     10     -0.279515  1 O  s                  6     -0.238325  1 O  s          
     25     -0.148295  2 C  s                  9     -0.128480  1 O  pz         
-    32     -0.124013  2 C  pz                48      0.112706  3 H  s          
+    32     -0.124012  2 C  pz                48      0.112706  3 H  s          
     51      0.112706  4 H  s                 47      0.103218  3 H  s          
 
- Vector    5  Occ=2.000000D+00  E=-6.957795D-01
-              MO Center=  5.5D-17,  3.1D-14, -2.4D-01, r^2= 1.3D+00
+ Vector    5  Occ=2.000000D+00  E=-6.957925D-01
+              MO Center= -1.2D-16,  5.4D-14, -2.4D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     31      0.304038  2 C  py                 8      0.256818  1 O  py         
@@ -1723,18 +1718,18 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     48      0.130038  3 H  s                 51     -0.130038  4 H  s          
     47      0.102971  3 H  s                 50     -0.102971  4 H  s          
 
- Vector    6  Occ=2.000000D+00  E=-6.625035D-01
-              MO Center=  9.1D-16, -2.3D-14,  3.1D-01, r^2= 1.3D+00
+ Vector    6  Occ=2.000000D+00  E=-6.625677D-01
+              MO Center=  2.0D-15, -1.6D-14,  3.1D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      9      0.339800  1 O  pz                10      0.288212  1 O  s          
     32     -0.282677  2 C  pz                 5      0.227265  1 O  pz         
     13      0.224446  1 O  pz                28     -0.172296  2 C  pz         
      6      0.164557  1 O  s                 36     -0.115075  2 C  pz         
-    48      0.080475  3 H  s                 51      0.080475  4 H  s          
+    48      0.080474  3 H  s                 51      0.080474  4 H  s          
 
- Vector    7  Occ=2.000000D+00  E=-5.522137D-01
-              MO Center=  4.7D-16,  9.8D-17,  3.4D-01, r^2= 9.3D-01
+ Vector    7  Occ=2.000000D+00  E=-5.522533D-01
+              MO Center= -2.5D-15, -1.2D-16,  3.4D-01, r^2= 9.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      7      0.361684  1 O  px                11      0.327938  1 O  px         
@@ -1743,8 +1738,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     43      0.088757  2 C  dxz               20     -0.047099  1 O  dxz        
     15      0.037221  1 O  px         
 
- Vector    8  Occ=2.000000D+00  E=-4.439629D-01
-              MO Center= -5.0D-17,  2.3D-15,  8.2D-03, r^2= 1.6D+00
+ Vector    8  Occ=2.000000D+00  E=-4.440170D-01
+              MO Center= -4.9D-17, -1.7D-14,  8.2D-03, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     12      0.378987  1 O  py                 8      0.366503  1 O  py         
@@ -1753,8 +1748,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     35     -0.136449  2 C  py                45      0.134559  2 C  dyz        
     47     -0.106856  3 H  s                 50      0.106856  4 H  s          
 
- Vector    9  Occ=0.000000D+00  E= 7.780819D-02
-              MO Center= -1.0D-13,  7.8D-18, -8.3D-01, r^2= 6.6D+00
+ Vector    9  Occ=0.000000D+00  E= 7.788945D-02
+              MO Center= -6.1D-13,  2.1D-17, -8.3D-01, r^2= 6.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     38      1.079253  2 C  px                15     -0.520830  1 O  px         
@@ -1763,28 +1758,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      3     -0.109073  1 O  px                26      0.089475  2 C  px         
     43     -0.059148  2 C  dxz        
 
- Vector   10  Occ=0.000000D+00  E= 7.811231D-02
-              MO Center=  1.2D-13, -2.7D-13, -2.5D-01, r^2= 1.0D+01
+ Vector   10  Occ=0.000000D+00  E= 7.813363D-02
+              MO Center=  5.6D-13, -9.1D-13, -2.5D-01, r^2= 1.0D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      2.919629  2 C  s                 14     -2.152510  1 O  s          
-    17      0.575342  1 O  pz                33      0.564445  2 C  s          
-    49     -0.473945  3 H  s                 52     -0.473945  4 H  s          
-    36      0.399018  2 C  pz                40      0.345603  2 C  pz         
+    37      2.919628  2 C  s                 14     -2.152507  1 O  s          
+    17      0.575341  1 O  pz                33      0.564443  2 C  s          
+    49     -0.473946  3 H  s                 52     -0.473946  4 H  s          
+    36      0.399017  2 C  pz                40      0.345601  2 C  pz         
     29     -0.141108  2 C  s                 48      0.082170  3 H  s          
 
- Vector   11  Occ=0.000000D+00  E= 9.717306D-02
-              MO Center=  9.2D-15, -1.4D-13, -1.2D+00, r^2= 1.1D+01
+ Vector   11  Occ=0.000000D+00  E= 9.719142D-02
+              MO Center=  1.8D-14, -5.1D-13, -1.2D+00, r^2= 1.1D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40     -1.721635  2 C  pz                14      1.598386  1 O  s          
+    40     -1.721636  2 C  pz                14      1.598386  1 O  s          
     49     -0.483528  3 H  s                 52     -0.483528  4 H  s          
-    33     -0.479625  2 C  s                 37     -0.246000  2 C  s          
-    17     -0.202441  1 O  pz                48      0.100282  3 H  s          
+    33     -0.479625  2 C  s                 37     -0.246002  2 C  s          
+    17     -0.202442  1 O  pz                48      0.100282  3 H  s          
     51      0.100282  4 H  s                  6      0.090292  1 O  s          
 
- Vector   12  Occ=0.000000D+00  E= 9.947920D-02
-              MO Center=  2.8D-18,  3.8D-13, -5.9D-01, r^2= 1.2D+01
+ Vector   12  Occ=0.000000D+00  E= 9.947338D-02
+              MO Center= -3.8D-18,  1.3D-12, -5.9D-01, r^2= 1.2D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     39      1.851249  2 C  py                49     -0.864989  3 H  s          
@@ -1793,8 +1788,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     51     -0.100919  4 H  s                 12      0.057260  1 O  py         
     27     -0.046005  2 C  py                35      0.041617  2 C  py         
 
- Vector   13  Occ=0.000000D+00  E= 1.556370D-01
-              MO Center= -1.5D-14,  9.0D-17, -1.3D-01, r^2= 5.6D+00
+ Vector   13  Occ=0.000000D+00  E= 1.556682D-01
+              MO Center=  5.3D-14, -1.1D-16, -1.3D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     34      0.908461  2 C  px                38     -0.807911  2 C  px         
@@ -1803,38 +1798,38 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      7     -0.128449  1 O  px                 3     -0.089164  1 O  px         
     43     -0.026758  2 C  dxz               20     -0.026337  1 O  dxz        
 
- Vector   14  Occ=0.000000D+00  E= 2.555572D-01
-              MO Center=  3.3D-15,  8.4D-15,  1.2D+00, r^2= 5.9D+00
+ Vector   14  Occ=0.000000D+00  E= 2.554894D-01
+              MO Center=  6.9D-17, -6.4D-15,  1.2D+00, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.262332  1 O  pz                33      2.200918  2 C  s          
+    17      2.262333  1 O  pz                33      2.200914  2 C  s          
     14     -1.029725  1 O  s                 40     -0.600122  2 C  pz         
     13     -0.280249  1 O  pz                10     -0.269602  1 O  s          
-    36      0.221963  2 C  pz                37      0.081711  2 C  s          
+    36      0.221964  2 C  pz                37      0.081708  2 C  s          
     48     -0.071177  3 H  s                 51     -0.071177  4 H  s          
 
- Vector   15  Occ=0.000000D+00  E= 2.618826D-01
-              MO Center= -1.6D-15,  2.7D-13, -1.2D+00, r^2= 5.5D+00
+ Vector   15  Occ=0.000000D+00  E= 2.619133D-01
+              MO Center= -3.9D-14,  5.6D-13, -1.2D+00, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     49      2.614608  3 H  s                 52      2.614608  4 H  s          
-    37     -1.758445  2 C  s                 33     -1.524062  2 C  s          
-    36      1.059003  2 C  pz                14     -0.940366  1 O  s          
-    17      0.722221  1 O  pz                40      0.629139  2 C  pz         
+    37     -1.758445  2 C  s                 33     -1.524065  2 C  s          
+    36      1.059002  2 C  pz                14     -0.940365  1 O  s          
+    17      0.722217  1 O  pz                40      0.629140  2 C  pz         
     29     -0.121024  2 C  s                 28      0.084052  2 C  pz         
 
- Vector   16  Occ=0.000000D+00  E= 2.898825D-01
-              MO Center= -9.1D-18,  1.7D-14,  2.8D-01, r^2= 6.8D+00
+ Vector   16  Occ=0.000000D+00  E= 2.898040D-01
+              MO Center= -2.5D-17,  2.3D-13,  2.8D-01, r^2= 6.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      1.629388  1 O  py                49     -1.019021  3 H  s          
+    16      1.629387  1 O  py                49     -1.019021  3 H  s          
     52      1.019021  4 H  s                 12     -0.582182  1 O  py         
     39     -0.351150  2 C  py                48      0.160526  3 H  s          
     51     -0.160526  4 H  s                 35      0.155237  2 C  py         
      4     -0.108836  1 O  py                 8     -0.096136  1 O  py         
 
- Vector   17  Occ=0.000000D+00  E= 3.067857D-01
-              MO Center=  4.7D-14,  5.0D-18,  5.2D-01, r^2= 6.6D+00
+ Vector   17  Occ=0.000000D+00  E= 3.067624D-01
+              MO Center=  2.9D-14, -5.0D-17,  5.2D-01, r^2= 6.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     15      1.937389  1 O  px                38     -1.022995  2 C  px         
@@ -1842,8 +1837,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      7     -0.128756  1 O  px                30      0.110693  2 C  px         
     34     -0.052564  2 C  px                26      0.032874  2 C  px         
 
- Vector   18  Occ=0.000000D+00  E= 3.314456D-01
-              MO Center=  2.6D-17, -3.7D-13, -7.3D-01, r^2= 7.6D+00
+ Vector   18  Occ=0.000000D+00  E= 3.314290D-01
+              MO Center= -5.3D-17, -1.4D-12, -7.3D-01, r^2= 7.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     49      2.876702  3 H  s                 52     -2.876702  4 H  s          
@@ -1852,38 +1847,38 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     31     -0.158109  2 C  py                12     -0.033228  1 O  py         
     22      0.032410  1 O  dyz               47      0.025702  3 H  s          
 
- Vector   19  Occ=0.000000D+00  E= 3.658065D-01
-              MO Center= -4.5D-14,  1.8D-13,  7.2D-01, r^2= 6.3D+00
+ Vector   19  Occ=0.000000D+00  E= 3.657390D-01
+              MO Center= -1.2D-14,  6.8D-13,  7.2D-01, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      6.353356  1 O  s                 37     -2.918595  2 C  s          
-    33     -2.117487  2 C  s                 10     -1.490382  1 O  s          
+    14      6.353354  1 O  s                 37     -2.918595  2 C  s          
+    33     -2.117485  2 C  s                 10     -1.490383  1 O  s          
     40     -1.459669  2 C  pz                17     -1.122573  1 O  pz         
-    36     -0.391678  2 C  pz                13     -0.267137  1 O  pz         
+    36     -0.391676  2 C  pz                13     -0.267136  1 O  pz         
      6     -0.137002  1 O  s                 32      0.105947  2 C  pz         
 
- Vector   20  Occ=0.000000D+00  E= 4.780596D-01
-              MO Center=  9.1D-16, -5.3D-14, -1.2D+00, r^2= 3.6D+00
+ Vector   20  Occ=0.000000D+00  E= 4.781308D-01
+              MO Center=  3.8D-15,  8.1D-14, -1.2D+00, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      4.187004  1 O  s                 33     -3.478305  2 C  s          
-    36     -3.383087  2 C  pz                10      1.702738  1 O  s          
-    17     -1.507166  1 O  pz                37     -1.446698  2 C  s          
-    13     -1.049750  1 O  pz                48     -0.469083  3 H  s          
-    51     -0.469083  4 H  s                 40      0.222394  2 C  pz         
+    14      4.187006  1 O  s                 33     -3.478304  2 C  s          
+    36     -3.383086  2 C  pz                10      1.702737  1 O  s          
+    17     -1.507166  1 O  pz                37     -1.446699  2 C  s          
+    13     -1.049749  1 O  pz                48     -0.469083  3 H  s          
+    51     -0.469083  4 H  s                 40      0.222393  2 C  pz         
 
- Vector   21  Occ=0.000000D+00  E= 6.309744D-01
-              MO Center= -2.2D-14, -2.3D-12, -7.5D-01, r^2= 3.8D+00
+ Vector   21  Occ=0.000000D+00  E= 6.310398D-01
+              MO Center=  8.1D-15, -8.7D-12, -7.5D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33     -3.755322  2 C  s                 14      3.534540  1 O  s          
+    33     -3.755323  2 C  s                 14      3.534542  1 O  s          
     49     -1.831927  3 H  s                 52     -1.831927  4 H  s          
     48      1.365511  3 H  s                 51      1.365511  4 H  s          
-    36     -1.211767  2 C  pz                17     -1.192718  1 O  pz         
-    13     -0.864570  1 O  pz                10      0.850603  1 O  s          
+    36     -1.211768  2 C  pz                17     -1.192719  1 O  pz         
+    13     -0.864570  1 O  pz                10      0.850604  1 O  s          
 
- Vector   22  Occ=0.000000D+00  E= 6.364091D-01
-              MO Center= -1.9D-17,  2.3D-12, -3.3D-01, r^2= 3.4D+00
+ Vector   22  Occ=0.000000D+00  E= 6.364170D-01
+              MO Center= -8.4D-17,  8.7D-12, -3.3D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     35      2.384123  2 C  py                48     -1.454104  3 H  s          
@@ -1892,8 +1887,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     52     -0.428449  4 H  s                 16     -0.309009  1 O  py         
      8     -0.105546  1 O  py                 4     -0.086624  1 O  py         
 
- Vector   23  Occ=0.000000D+00  E= 7.016386D-01
-              MO Center=  4.8D-15, -8.9D-18, -5.4D-01, r^2= 3.1D+00
+ Vector   23  Occ=0.000000D+00  E= 7.017484D-01
+              MO Center= -1.4D-14,  3.3D-17, -5.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     34      1.658612  2 C  px                30     -1.012686  2 C  px         
@@ -1902,8 +1897,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      7      0.065085  1 O  px                43     -0.045627  2 C  dxz        
     20      0.037863  1 O  dxz                3      0.030239  1 O  px         
 
- Vector   24  Occ=0.000000D+00  E= 8.204800D-01
-              MO Center=  1.6D-15,  2.1D-12, -8.7D-01, r^2= 2.7D+00
+ Vector   24  Occ=0.000000D+00  E= 8.205457D-01
+              MO Center=  2.0D-15,  3.6D-12, -8.7D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     33      4.939553  2 C  s                 14     -1.782957  1 O  s          
@@ -1912,8 +1907,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     32      0.932052  2 C  pz                13      0.818061  1 O  pz         
     10     -0.740643  1 O  s                 17      0.506735  1 O  pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.317895D-01
-              MO Center=  2.2D-17, -2.0D-12, -7.2D-01, r^2= 3.3D+00
+ Vector   25  Occ=0.000000D+00  E= 8.318082D-01
+              MO Center=  8.0D-18, -3.6D-12, -7.2D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     35      2.851637  2 C  py                49     -2.568853  3 H  s          
@@ -1922,28 +1917,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     48      0.370209  3 H  s                 51     -0.370209  4 H  s          
     27     -0.253920  2 C  py                12     -0.204375  1 O  py         
 
- Vector   26  Occ=0.000000D+00  E= 9.699024D-01
-              MO Center=  4.2D-15, -7.1D-15,  4.0D-01, r^2= 2.4D+00
+ Vector   26  Occ=0.000000D+00  E= 9.698646D-01
+              MO Center= -1.8D-15, -4.8D-14,  4.0D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      4.390500  2 C  s                 14     -3.093610  1 O  s          
+    33      4.390502  2 C  s                 14     -3.093611  1 O  s          
     17      1.841488  1 O  pz                29     -1.717215  2 C  s          
-    36      1.530154  2 C  pz                13     -0.882564  1 O  pz         
-    32     -0.842296  2 C  pz                37      0.664370  2 C  s          
+    36      1.530155  2 C  pz                13     -0.882564  1 O  pz         
+    32     -0.842295  2 C  pz                37      0.664371  2 C  s          
     44     -0.316605  2 C  dyy               41     -0.290141  2 C  dxx        
 
- Vector   27  Occ=0.000000D+00  E= 1.251935D+00
-              MO Center=  8.9D-15, -1.1D-14,  5.3D-01, r^2= 2.3D+00
+ Vector   27  Occ=0.000000D+00  E= 1.251866D+00
+              MO Center= -5.5D-15,  1.9D-14,  5.3D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      4.292785  2 C  s                 14     -3.026574  1 O  s          
-    13      2.757088  1 O  pz                10     -2.389455  1 O  s          
+    33      4.292786  2 C  s                 14     -3.026575  1 O  s          
+    13      2.757088  1 O  pz                10     -2.389456  1 O  s          
     36      2.210402  2 C  pz                 9     -0.708684  1 O  pz         
     37      0.640084  2 C  s                 46      0.433829  2 C  dzz        
-    17      0.336685  1 O  pz                 6      0.301105  1 O  s          
+    17      0.336686  1 O  pz                 6      0.301105  1 O  s          
 
- Vector   28  Occ=0.000000D+00  E= 1.307146D+00
-              MO Center= -4.4D-15, -2.2D-16,  7.1D-01, r^2= 2.2D+00
+ Vector   28  Occ=0.000000D+00  E= 1.307072D+00
+              MO Center=  1.2D-14, -2.2D-17,  7.1D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     11      1.876736  1 O  px                15     -1.106208  1 O  px         
@@ -1952,8 +1947,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     43     -0.155423  2 C  dxz               30     -0.138064  2 C  px         
     20      0.051920  1 O  dxz        
 
- Vector   29  Occ=0.000000D+00  E= 1.312025D+00
-              MO Center=  4.1D-16,  9.0D-15,  7.3D-01, r^2= 2.3D+00
+ Vector   29  Occ=0.000000D+00  E= 1.311880D+00
+              MO Center=  1.9D-16, -1.1D-14,  7.3D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     12      1.975563  1 O  py                16     -1.119842  1 O  py         
@@ -1962,24 +1957,24 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      4     -0.221478  1 O  py                31     -0.191820  2 C  py         
     48      0.156335  3 H  s                 51     -0.156335  4 H  s          
 
- Vector   30  Occ=0.000000D+00  E= 1.466802D+00
-              MO Center= -8.4D-16, -1.4D-18, -5.1D-01, r^2= 7.9D-01
+ Vector   30  Occ=0.000000D+00  E= 1.466863D+00
+              MO Center= -1.0D-16,  6.7D-17, -5.1D-01, r^2= 7.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     42      1.716021  2 C  dxy               19      0.126374  1 O  dxy        
 
- Vector   31  Occ=0.000000D+00  E= 1.581956D+00
-              MO Center= -5.4D-15, -1.6D-14,  6.9D-01, r^2= 2.3D+00
+ Vector   31  Occ=0.000000D+00  E= 1.581857D+00
+              MO Center= -4.0D-15, -1.3D-15,  6.9D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      4.514969  1 O  s                 14     -2.883519  1 O  s          
-     6     -1.572469  1 O  s                 37      1.242465  2 C  s          
-    40      0.741595  2 C  pz                36     -0.737195  2 C  pz         
+    10      4.514970  1 O  s                 14     -2.883520  1 O  s          
+     6     -1.572469  1 O  s                 37      1.242466  2 C  s          
+    40      0.741595  2 C  pz                36     -0.737194  2 C  pz         
     33     -0.558994  2 C  s                 32     -0.467633  2 C  pz         
     13     -0.447474  1 O  pz                29     -0.379276  2 C  s          
 
- Vector   32  Occ=0.000000D+00  E= 1.625327D+00
-              MO Center=  3.3D-16,  6.5D-17, -3.9D-01, r^2= 1.0D+00
+ Vector   32  Occ=0.000000D+00  E= 1.625374D+00
+              MO Center= -5.2D-16, -1.1D-16, -3.9D-01, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     43      1.777905  2 C  dxz               11     -0.409601  1 O  px         
@@ -1988,18 +1983,18 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     38     -0.094790  2 C  px                 3     -0.071790  1 O  px         
     30     -0.062152  2 C  px         
 
- Vector   33  Occ=0.000000D+00  E= 1.743328D+00
-              MO Center=  2.4D-15, -2.8D-14, -6.3D-01, r^2= 1.4D+00
+ Vector   33  Occ=0.000000D+00  E= 1.743385D+00
+              MO Center=  4.7D-16, -5.2D-14, -6.3D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      2.025746  2 C  s                 48     -1.249685  3 H  s          
+    33      2.025745  2 C  s                 48     -1.249685  3 H  s          
     51     -1.249685  4 H  s                 41     -0.951747  2 C  dxx        
-    44      0.953649  2 C  dyy               10     -0.911046  1 O  s          
-    14     -0.549262  1 O  s                 49      0.533916  3 H  s          
-    52      0.533916  4 H  s                 13      0.490999  1 O  pz         
+    44      0.953649  2 C  dyy               10     -0.911042  1 O  s          
+    14     -0.549263  1 O  s                 49      0.533917  3 H  s          
+    52      0.533917  4 H  s                 13      0.490999  1 O  pz         
 
- Vector   34  Occ=0.000000D+00  E= 1.797110D+00
-              MO Center= -5.6D-17,  2.8D-14, -5.4D-01, r^2= 1.7D+00
+ Vector   34  Occ=0.000000D+00  E= 1.797128D+00
+              MO Center= -2.3D-18,  5.7D-14, -5.4D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     45      1.888711  2 C  dyz               48      1.473168  3 H  s          
@@ -2008,18 +2003,18 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     39      0.317441  2 C  py                 8     -0.262179  1 O  py         
     47     -0.251135  3 H  s                 50      0.251135  4 H  s          
 
- Vector   35  Occ=0.000000D+00  E= 2.217402D+00
-              MO Center=  5.7D-16,  3.4D-15, -5.5D-01, r^2= 1.2D+00
+ Vector   35  Occ=0.000000D+00  E= 2.217445D+00
+              MO Center=  1.2D-15,  6.7D-16, -5.5D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     33      2.442230  2 C  s                 14     -1.684223  1 O  s          
-    36      1.468284  2 C  pz                46      1.175852  2 C  dzz        
-    10     -0.907435  1 O  s                 41     -0.786113  2 C  dxx        
+    36      1.468285  2 C  pz                46      1.175852  2 C  dzz        
+    10     -0.907436  1 O  s                 41     -0.786113  2 C  dxx        
     17      0.740261  1 O  pz                44     -0.691732  2 C  dyy        
      9      0.677440  1 O  pz                37      0.511814  2 C  s          
 
- Vector   36  Occ=0.000000D+00  E= 2.645347D+00
-              MO Center=  4.3D-16, -3.4D-16, -1.0D+00, r^2= 1.9D+00
+ Vector   36  Occ=0.000000D+00  E= 2.645395D+00
+              MO Center= -4.0D-16, -8.0D-14, -1.0D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     48      1.543937  3 H  s                 51      1.543937  4 H  s          
@@ -2028,8 +2023,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     37      0.731390  2 C  s                 32      0.725427  2 C  pz         
     28     -0.486958  2 C  pz                14      0.476047  1 O  s          
 
- Vector   37  Occ=0.000000D+00  E= 2.710808D+00
-              MO Center= -6.7D-18, -4.6D-15, -7.6D-01, r^2= 1.8D+00
+ Vector   37  Occ=0.000000D+00  E= 2.710837D+00
+              MO Center=  2.1D-17,  8.4D-14, -7.6D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     49     -1.360369  3 H  s                 52      1.360369  4 H  s          
@@ -2038,8 +2033,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     50      0.854548  4 H  s                 27      0.714728  2 C  py         
     35      0.595281  2 C  py                39      0.549501  2 C  py         
 
- Vector   38  Occ=0.000000D+00  E= 2.987661D+00
-              MO Center=  1.1D-14,  1.2D-16, -4.6D-01, r^2= 9.4D-01
+ Vector   38  Occ=0.000000D+00  E= 2.987726D+00
+              MO Center=  1.3D-14,  3.7D-16, -4.6D-01, r^2= 9.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     30      1.427383  2 C  px                26     -1.279313  2 C  px         
@@ -2048,8 +2043,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     15      0.103975  1 O  px                11      0.057208  1 O  px         
      7     -0.045548  1 O  px         
 
- Vector   39  Occ=0.000000D+00  E= 3.209408D+00
-              MO Center= -3.3D-15, -8.1D-16,  4.3D-01, r^2= 7.8D-01
+ Vector   39  Occ=0.000000D+00  E= 3.209332D+00
+              MO Center= -1.9D-15, -7.6D-16,  4.3D-01, r^2= 7.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     33      1.413824  2 C  s                 21     -0.815394  1 O  dyy        
@@ -2058,14 +2053,14 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     46     -0.401770  2 C  dzz               44     -0.381432  2 C  dyy        
     32      0.367798  2 C  pz                28     -0.300892  2 C  pz         
 
- Vector   40  Occ=0.000000D+00  E= 3.211987D+00
-              MO Center=  1.1D-15, -6.5D-17,  6.5D-01, r^2= 4.2D-01
+ Vector   40  Occ=0.000000D+00  E= 3.211881D+00
+              MO Center=  5.2D-16,  6.6D-17,  6.5D-01, r^2= 4.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      1.734609  1 O  dxy               42     -0.283038  2 C  dxy        
 
- Vector   41  Occ=0.000000D+00  E= 3.381273D+00
-              MO Center= -4.4D-15, -3.3D-15, -5.2D-01, r^2= 1.2D+00
+ Vector   41  Occ=0.000000D+00  E= 3.381319D+00
+              MO Center= -1.0D-14, -9.3D-15, -5.2D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     33      3.156150  2 C  s                 44     -1.588742  2 C  dyy        
@@ -2074,18 +2069,18 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     17      0.675951  1 O  pz                25     -0.544828  2 C  s          
     47      0.498294  3 H  s                 50      0.498294  4 H  s          
 
- Vector   42  Occ=0.000000D+00  E= 3.485120D+00
-              MO Center= -5.3D-16,  8.5D-15, -6.9D-01, r^2= 9.6D-01
+ Vector   42  Occ=0.000000D+00  E= 3.485173D+00
+              MO Center= -6.8D-16,  8.6D-15, -6.9D-01, r^2= 9.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.585353  2 C  py                35     -1.314238  2 C  py         
-    27     -1.175022  2 C  py                47     -0.745633  3 H  s          
+    31      1.585353  2 C  py                35     -1.314239  2 C  py         
+    27     -1.175021  2 C  py                47     -0.745633  3 H  s          
     50      0.745633  4 H  s                 48      0.577519  3 H  s          
     51     -0.577519  4 H  s                 45     -0.560175  2 C  dyz        
     49      0.339510  3 H  s                 52     -0.339510  4 H  s          
 
- Vector   43  Occ=0.000000D+00  E= 3.662211D+00
-              MO Center=  1.2D-14,  9.0D-16, -9.9D-02, r^2= 8.0D-01
+ Vector   43  Occ=0.000000D+00  E= 3.662210D+00
+              MO Center= -9.7D-16, -5.5D-15, -9.9D-02, r^2= 8.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     32      1.933871  2 C  pz                14      1.334494  1 O  s          
@@ -2094,8 +2089,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      9      0.706828  1 O  pz                29     -0.684214  2 C  s          
     41      0.580267  2 C  dxx               17     -0.529466  1 O  pz         
 
- Vector   44  Occ=0.000000D+00  E= 3.721240D+00
-              MO Center= -1.7D-14, -1.2D-16,  4.9D-01, r^2= 7.1D-01
+ Vector   44  Occ=0.000000D+00  E= 3.721171D+00
+              MO Center=  8.3D-17, -4.9D-17,  4.9D-01, r^2= 7.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     20      1.831558  1 O  dxz               43      0.934237  2 C  dxz        
@@ -2103,8 +2098,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     26     -0.406393  2 C  px                15      0.164004  1 O  px         
     34     -0.161052  2 C  px         
 
- Vector   45  Occ=0.000000D+00  E= 3.772200D+00
-              MO Center= -1.0D-16, -4.0D-15,  4.0D-01, r^2= 9.2D-01
+ Vector   45  Occ=0.000000D+00  E= 3.772116D+00
+              MO Center=  4.4D-17,  1.1D-14,  4.0D-01, r^2= 9.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     22      1.826567  1 O  dyz               45      1.179084  2 C  dyz        
@@ -2113,8 +2108,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     49      0.319035  3 H  s                 52     -0.319035  4 H  s          
     48     -0.315355  3 H  s                 51      0.315355  4 H  s          
 
- Vector   46  Occ=0.000000D+00  E= 4.194863D+00
-              MO Center= -8.3D-16,  1.4D-15,  5.8D-01, r^2= 9.1D-01
+ Vector   46  Occ=0.000000D+00  E= 4.194775D+00
+              MO Center= -5.1D-16, -1.3D-15,  5.8D-01, r^2= 9.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     10      2.578241  1 O  s                 32     -2.011660  2 C  pz         
@@ -2123,8 +2118,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     21     -0.639342  1 O  dyy               29     -0.607806  2 C  s          
     18     -0.591035  1 O  dxx               36     -0.452290  2 C  pz         
 
- Vector   47  Occ=0.000000D+00  E= 5.534174D+00
-              MO Center=  8.3D-16,  3.2D-17,  6.6D-01, r^2= 5.5D-01
+ Vector   47  Occ=0.000000D+00  E= 5.534080D+00
+              MO Center=  3.6D-15, -1.1D-16,  6.6D-01, r^2= 5.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      7      1.528577  1 O  px                 3     -1.289855  1 O  px         
@@ -2133,8 +2128,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     34      0.111945  2 C  px                30     -0.060451  2 C  px         
     20     -0.052238  1 O  dxz               26      0.034033  2 C  px         
 
- Vector   48  Occ=0.000000D+00  E= 5.576870D+00
-              MO Center=  4.5D-17, -7.8D-15,  6.5D-01, r^2= 5.6D-01
+ Vector   48  Occ=0.000000D+00  E= 5.576754D+00
+              MO Center=  3.3D-16, -5.5D-15,  6.5D-01, r^2= 5.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      8      1.556598  1 O  py                 4     -1.288861  1 O  py         
@@ -2143,28 +2138,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     39     -0.170048  2 C  py                48     -0.132858  3 H  s          
     51      0.132858  4 H  s                 22     -0.071404  1 O  dyz        
 
- Vector   49  Occ=0.000000D+00  E= 6.118607D+00
-              MO Center= -1.1D-15,  1.8D-15,  7.7D-01, r^2= 6.1D-01
+ Vector   49  Occ=0.000000D+00  E= 6.118491D+00
+              MO Center= -6.9D-16,  4.0D-15,  7.7D-01, r^2= 6.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.916706  1 O  pz                10     -1.883499  1 O  s          
+     9      1.916705  1 O  pz                10     -1.883499  1 O  s          
     14      1.377522  1 O  s                  5     -1.188176  1 O  pz         
-    32      1.137696  2 C  pz                 6     -1.024057  1 O  s          
+    32      1.137695  2 C  pz                 6     -1.024058  1 O  s          
     46      0.894851  2 C  dzz               21      0.783644  1 O  dyy        
     18      0.768869  1 O  dxx               37     -0.514551  2 C  s          
 
- Vector   50  Occ=0.000000D+00  E= 6.947330D+00
-              MO Center=  1.3D-15,  5.5D-15,  4.1D-01, r^2= 5.0D-01
+ Vector   50  Occ=0.000000D+00  E= 6.947260D+00
+              MO Center= -3.2D-15,  1.4D-15,  4.1D-01, r^2= 5.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      2.234325  1 O  s                 23     -1.888903  1 O  dzz        
     18     -1.368122  1 O  dxx               21     -1.355457  1 O  dyy        
-     9      1.183659  1 O  pz                32      0.995654  2 C  pz         
-    10      0.935320  1 O  s                 46      0.851750  2 C  dzz        
+     9      1.183660  1 O  pz                32      0.995654  2 C  pz         
+    10      0.935320  1 O  s                 46      0.851751  2 C  dzz        
      2     -0.643934  1 O  s                  5     -0.554491  1 O  pz         
 
- Vector   51  Occ=0.000000D+00  E= 2.754955D+01
-              MO Center= -3.4D-17,  1.6D-17, -5.2D-01, r^2= 1.5D-01
+ Vector   51  Occ=0.000000D+00  E= 2.754960D+01
+              MO Center=  5.9D-18,  1.8D-16, -5.2D-01, r^2= 1.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     25      2.567974  2 C  s                 24     -2.114633  2 C  s          
@@ -2173,8 +2168,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     41      0.637774  2 C  dxx               14      0.597942  1 O  s          
     17     -0.257591  1 O  pz                37     -0.173931  2 C  s          
 
- Vector   52  Occ=0.000000D+00  E= 5.703936D+01
-              MO Center=  2.6D-18, -3.1D-19,  6.7D-01, r^2= 6.9D-02
+ Vector   52  Occ=0.000000D+00  E= 5.703925D+01
+              MO Center= -7.1D-18,  1.9D-18,  6.7D-01, r^2= 6.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      2.713438  1 O  s                  1     -2.323555  1 O  s          
@@ -2202,18 +2197,15 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      0   0 0 0     -0.000000     -8.000000     -8.000000     16.000000
 
      1   1 0 0      0.000000      0.000000      0.000000      0.000000
-     1   0 1 0      0.000000      0.000000      0.000000      0.000000
-     1   0 0 1     -1.580467     -0.790231     -0.790231     -0.000004
+     1   0 1 0     -0.000000     -0.000000     -0.000000      0.000000
+     1   0 0 1     -1.580467     -0.790232     -0.790232     -0.000004
 
      2   2 0 0     -8.677774     -4.338887     -4.338887      0.000000
-     2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
-     2   1 0 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   1 1 0      0.000000      0.000000      0.000000      0.000000
+     2   1 0 1      0.000000      0.000000      0.000000      0.000000
      2   0 2 0     -8.354997     -7.313003     -7.313003      6.271009
-     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
-     2   0 0 2     -8.997820    -18.408078    -18.408078     27.818335
-
-
- Parallel integral file used      11 records with       0 large values
+     2   0 1 1      0.000000      0.000000      0.000000      0.000000
+     2   0 0 2     -8.997820    -18.408077    -18.408077     27.818335
 
                                 NWChem TDDFT Module
                                 -------------------
@@ -2253,12 +2245,14 @@ File balance: exchanges=     0  moved=     0  time=   0.0
       Symmetry restriction : off
                  Algorithm : Incore multiple tensor contraction
         Davidson threshold :  0.10D-03
+ in cosmo_initialize ...
+ calling solv_data for solv:h2o     
 
  solvent parameters
  solvname_short: h2o     
  solvname_long:  water                              
  dielec:       78.4000
- dielecinf:     1.8000
+ dielecinf:     1.7769
  aqueous SMD model solvent descriptors
  dielec:       78.4000
  sola:          0.8200
@@ -2282,14 +2276,17 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  number of -cosmo- surface points =      276
  molecular surface =     53.589 angstrom**2
  molecular volume  =     28.564 angstrom**3
+ nat:                     4
+ ixmem:                  1008
+ calling mnsol_interface()
  G(SMD-CDS) energy (kcal/mol)  =     4.106
  SMD-CDS SASA (angstrom**2)    =    74.096
 
 
             Memory Information
             ------------------
-          Available GA space size is         104854068 doubles
-          Available MA space size is          26209740 doubles
+          Available GA space size is         157282868 doubles
+          Available MA space size is          52424140 doubles
           Length of a trial vector is          352
           Estimated peak GA usage is           6563952 doubles
           Estimated peak MA usage is             51000 doubles
@@ -2298,16 +2295,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 --------------------------------------------------------
   No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
 --------------------------------------------------------
-    1    1    8    9 a        -0.444     0.078    14.198
-    2    1    8   10 a        -0.444     0.078    14.206
-    3    1    8   11 a        -0.444     0.097    14.725
-    4    1    8   12 a        -0.444     0.099    14.788
-    5    1    8   13 a        -0.444     0.156    16.316
-    6    1    7    9 a        -0.552     0.078    17.144
-    7    1    7   10 a        -0.552     0.078    17.152
-    8    1    7   11 a        -0.552     0.097    17.671
-    9    1    7   12 a        -0.552     0.099    17.733
-   10    1    8   14 a        -0.444     0.256    19.035
+    1    1    8    9 a        -0.444     0.078    14.202
+    2    1    8   10 a        -0.444     0.078    14.208
+    3    1    8   11 a        -0.444     0.097    14.727
+    4    1    8   12 a        -0.444     0.099    14.789
+    5    1    8   13 a        -0.444     0.156    16.318
+    6    1    7    9 a        -0.552     0.078    17.147
+    7    1    7   10 a        -0.552     0.078    17.154
+    8    1    7   11 a        -0.552     0.097    17.672
+    9    1    7   12 a        -0.552     0.099    17.734
+   10    1    8   14 a        -0.444     0.255    19.035
 --------------------------------------------------------
 
   Entering Davidson iterations
@@ -2315,211 +2312,212 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
   Iter   NTrls   NConv    DeltaV     DeltaE      Time   
   ----  ------  ------  ---------  ---------  --------- 
-    1     10       0     0.20E+00   0.10+100        1.7
-    2     20       0     0.10E+00   0.37E-01        1.9
-    3     30       0     0.35E-01   0.23E-01        1.9
-    4     40       0     0.23E+00   0.49E-01        1.9
-    5     50       0     0.55E-01   0.27E-01        1.9
-    6     60       3     0.14E-01   0.16E-02        1.9
-    7     67       5     0.33E-02   0.66E-04        1.8
-    8     72       9     0.61E-03   0.25E-05        1.8
-    9     73      10     0.94E-04   0.78E-07        1.6
+    1     10       0     0.20E+00   0.10+100        1.3
+    2     20       0     0.10E+00   0.37E-01        1.6
+    3     30       0     0.36E-01   0.23E-01        1.8
+    4     40       0     0.23E+00   0.48E-01        1.7
+    5     50       0     0.55E-01   0.28E-01        1.7
+    6     60       3     0.14E-01   0.16E-02        1.7
+    7     67       5     0.33E-02   0.66E-04        1.4
+    8     72       9     0.61E-03   0.25E-05        1.3
+    9     73      10     0.95E-04   0.78E-07        1.1
   ----  ------  ------  ---------  ---------  --------- 
   Convergence criterion met
 
-  Ground state a        -113.903115314863 a.u.
+  Ground state a        -113.903166053518 a.u.
 
   ----------------------------------------------------------------------------
-  Root   1 singlet a              0.177061573 a.u.                4.8181 eV 
-  ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY -0.67164  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ -0.00000  ZZ -0.00000
-     Dipole Oscillator Strength                    0.0000000000
-     Electric Quadrupole                           0.0000000133
-     Magnetic Dipole                               0.0000022139
-     Total Oscillator Strength                     0.0000022272
-
-     Occ.    5  a   ---  Virt.    9  a       -0.05376
-     Occ.    8  a   ---  Virt.    9  a       -0.75174
-     Occ.    8  a   ---  Virt.   13  a       -0.60585
-     Occ.    8  a   ---  Virt.   17  a       -0.21804
-     Occ.    8  a   ---  Virt.   23  a        0.08835
-     Occ.    8  a   ---  Virt.   28  a       -0.05499
-  ----------------------------------------------------------------------------
-  Root   2 singlet a              0.322237369 a.u.                8.7685 eV 
-  ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.06122   Z -0.00000
-     Transition Moments   XX -0.00000  XY  0.00000  XZ -0.00000
-     Transition Moments   YY -0.00000  YZ -1.50634  ZZ  0.00000
-     Dipole Oscillator Strength                    0.0008052435
-     Electric Quadrupole                           0.0000004043
-     Magnetic Dipole                               0.0000018696
-     Total Oscillator Strength                     0.0008075174
-
-     Occ.    5  a   ---  Virt.   11  a       -0.06237
-     Occ.    8  a   ---  Virt.   10  a        0.92021
-     Occ.    8  a   ---  Virt.   11  a       -0.28671
-     Occ.    8  a   ---  Virt.   15  a        0.09306
-     Occ.    8  a   ---  Virt.   19  a        0.21988
-  ----------------------------------------------------------------------------
-  Root   3 singlet a              0.358897139 a.u.                9.7661 eV 
-  ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.59163   Z -0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ -0.00000
-     Transition Moments   YY  0.00000  YZ -1.18343  ZZ -0.00000
-     Dipole Oscillator Strength                    0.0837478146
-     Electric Quadrupole                           0.0000003448
-     Magnetic Dipole                               0.0000001788
-     Total Oscillator Strength                     0.0837483381
-
-     Occ.    5  a   ---  Virt.   10  a       -0.09390
-     Occ.    5  a   ---  Virt.   11  a       -0.05598
-     Occ.    8  a   ---  Virt.   10  a        0.28925
-     Occ.    8  a   ---  Virt.   11  a        0.91644
-     Occ.    8  a   ---  Virt.   14  a       -0.08073
-     Occ.    8  a   ---  Virt.   15  a        0.16247
-     Occ.    8  a   ---  Virt.   19  a       -0.10579
-     Occ.    8  a   ---  Virt.   20  a        0.11406
-  ----------------------------------------------------------------------------
-  Root   4 singlet a              0.360920772 a.u.                9.8212 eV 
-  ----------------------------------------------------------------------------
-     Transition Moments    X -0.00000   Y -0.00000   Z -0.98950
-     Transition Moments   XX  0.53149  XY -0.00000  XZ -0.00000
-     Transition Moments   YY  0.71915  YZ  0.00000  ZZ -0.10021
-     Dipole Oscillator Strength                    0.2355855091
-     Electric Quadrupole                           0.0000000461
-     Magnetic Dipole                               0.0000000000
-     Total Oscillator Strength                     0.2355855552
-
-     Occ.    4  a   ---  Virt.   10  a       -0.05589
-     Occ.    5  a   ---  Virt.   16  a        0.08383
-     Occ.    7  a   ---  Virt.    9  a       -0.44953
-     Occ.    7  a   ---  Virt.   13  a       -0.33329
-     Occ.    7  a   ---  Virt.   17  a       -0.08248
-     Occ.    8  a   ---  Virt.   12  a        0.77044
-     Occ.    8  a   ---  Virt.   16  a        0.18827
-     Occ.    8  a   ---  Virt.   18  a        0.13770
-     Occ.    8  a   ---  Virt.   22  a        0.08463
-  ----------------------------------------------------------------------------
-  Root   5 singlet a              0.378081510 a.u.               10.2881 eV 
-  ----------------------------------------------------------------------------
-     Transition Moments    X -0.01229   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  1.11936
-     Transition Moments   YY -0.00000  YZ -0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                    0.0000380494
-     Electric Quadrupole                           0.0000003606
-     Magnetic Dipole                               0.0000073794
-     Total Oscillator Strength                     0.0000457894
-
-     Occ.    3  a   ---  Virt.    9  a       -0.05254
-     Occ.    3  a   ---  Virt.   13  a       -0.06045
-     Occ.    6  a   ---  Virt.    9  a        0.72999
-     Occ.    6  a   ---  Virt.   13  a        0.62092
-     Occ.    6  a   ---  Virt.   17  a        0.22911
-     Occ.    6  a   ---  Virt.   23  a       -0.11278
-     Occ.    6  a   ---  Virt.   28  a        0.06205
-  ----------------------------------------------------------------------------
-  Root   6 singlet a              0.378390164 a.u.               10.2965 eV 
-  ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z -0.00000
-     Transition Moments   XX  0.00000  XY -0.00896  XZ -0.00000
-     Transition Moments   YY -0.00000  YZ -0.00000  ZZ -0.00000
-     Dipole Oscillator Strength                    0.0000000000
-     Electric Quadrupole                           0.0000000000
-     Magnetic Dipole                               0.0000001145
-     Total Oscillator Strength                     0.0000001145
-
-     Occ.    5  a   ---  Virt.    9  a       -0.09144
-     Occ.    5  a   ---  Virt.   13  a       -0.09985
-     Occ.    5  a   ---  Virt.   17  a       -0.07809
-     Occ.    8  a   ---  Virt.    9  a       -0.58031
-     Occ.    8  a   ---  Virt.   13  a        0.77929
-     Occ.    8  a   ---  Virt.   17  a       -0.14060
-     Occ.    8  a   ---  Virt.   23  a       -0.09789
-  ----------------------------------------------------------------------------
-  Root   7 singlet a              0.380583648 a.u.               10.3562 eV 
-  ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y -0.00000   Z -0.52883
-     Transition Moments   XX  0.48951  XY  0.00000  XZ -0.00000
-     Transition Moments   YY -0.64799  YZ  0.00000  ZZ -0.91956
-     Dipole Oscillator Strength                    0.0709575645
-     Electric Quadrupole                           0.0000001641
-     Magnetic Dipole                               0.0000000000
-     Total Oscillator Strength                     0.0709577286
-
-     Occ.    6  a   ---  Virt.   20  a        0.07465
-     Occ.    6  a   ---  Virt.   24  a       -0.05197
-     Occ.    6  a   ---  Virt.   26  a        0.05261
-     Occ.    6  a   ---  Virt.   27  a        0.05066
-     Occ.    7  a   ---  Virt.    9  a       -0.63345
-     Occ.    7  a   ---  Virt.   13  a       -0.39796
-     Occ.    7  a   ---  Virt.   17  a       -0.09817
-     Occ.    8  a   ---  Virt.   12  a       -0.59215
-     Occ.    8  a   ---  Virt.   16  a        0.12036
-     Occ.    8  a   ---  Virt.   18  a       -0.15762
-     Occ.    8  a   ---  Virt.   22  a        0.08097
-  ----------------------------------------------------------------------------
-  Root   8 singlet a              0.413263149 a.u.               11.2455 eV 
+  Root   1 singlet a              0.177172397 a.u.                4.8211 eV 
   ----------------------------------------------------------------------------
      Transition Moments    X -0.00000   Y -0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY -0.73478  XZ  0.00000
-     Transition Moments   YY -0.00000  YZ  0.00000  ZZ -0.00000
+     Transition Moments   XX -0.00000  XY  0.67158  XZ -0.00000
+     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
      Dipole Oscillator Strength                    0.0000000000
-     Electric Quadrupole                           0.0000002029
-     Magnetic Dipole                               0.0000013767
-     Total Oscillator Strength                     0.0000015796
+     Electric Quadrupole                           0.0000000134
+     Magnetic Dipole                               0.0000022153
+     Total Oscillator Strength                     0.0000022286
 
-     Occ.    5  a   ---  Virt.    9  a        0.71418
-     Occ.    5  a   ---  Virt.   13  a        0.60737
-     Occ.    5  a   ---  Virt.   17  a        0.18548
-     Occ.    5  a   ---  Virt.   23  a       -0.10653
-     Occ.    8  a   ---  Virt.    9  a       -0.19976
-     Occ.    8  a   ---  Virt.   13  a        0.06613
-     Occ.    8  a   ---  Virt.   17  a        0.15671
+     Occ.    5  a   ---  Virt.    9  a        0.05377
+     Occ.    8  a   ---  Virt.    9  a        0.75166
+     Occ.    8  a   ---  Virt.   13  a        0.60593
+     Occ.    8  a   ---  Virt.   17  a        0.21809
+     Occ.    8  a   ---  Virt.   23  a       -0.08835
+     Occ.    8  a   ---  Virt.   28  a        0.05500
   ----------------------------------------------------------------------------
-  Root   9 singlet a              0.428007898 a.u.               11.6467 eV 
+  Root   2 singlet a              0.322307292 a.u.                8.7704 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X -0.62294   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ -0.46325
+     Transition Moments    X  0.00000   Y  0.06116   Z -0.00000
+     Transition Moments   XX  0.00000  XY -0.00000  XZ  0.00000
+     Transition Moments   YY  0.00000  YZ -1.50630  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0008036438
+     Electric Quadrupole                           0.0000004045
+     Magnetic Dipole                               0.0000018705
+     Total Oscillator Strength                     0.0008059188
+
+     Occ.    5  a   ---  Virt.   11  a       -0.06238
+     Occ.    8  a   ---  Virt.   10  a        0.92017
+     Occ.    8  a   ---  Virt.   11  a       -0.28676
+     Occ.    8  a   ---  Virt.   15  a        0.09304
+     Occ.    8  a   ---  Virt.   19  a        0.21997
+  ----------------------------------------------------------------------------
+  Root   3 singlet a              0.358968398 a.u.                9.7680 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00000   Y -0.59167   Z  0.00000
+     Transition Moments   XX -0.00000  XY  0.00000  XZ -0.00000
+     Transition Moments   YY -0.00000  YZ  1.18350  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0837774794
+     Electric Quadrupole                           0.0000003450
+     Magnetic Dipole                               0.0000001786
+     Total Oscillator Strength                     0.0837780031
+
+     Occ.    5  a   ---  Virt.   10  a        0.09392
+     Occ.    5  a   ---  Virt.   11  a        0.05598
+     Occ.    8  a   ---  Virt.   10  a       -0.28932
+     Occ.    8  a   ---  Virt.   11  a       -0.91641
+     Occ.    8  a   ---  Virt.   14  a        0.08080
+     Occ.    8  a   ---  Virt.   15  a       -0.16246
+     Occ.    8  a   ---  Virt.   19  a        0.10581
+     Occ.    8  a   ---  Virt.   20  a       -0.11403
+  ----------------------------------------------------------------------------
+  Root   4 singlet a              0.360982197 a.u.                9.8228 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y  0.00000   Z  0.98889
+     Transition Moments   XX -0.53081  XY -0.00000  XZ  0.00000
+     Transition Moments   YY -0.71961  YZ -0.00000  ZZ  0.09943
+     Dipole Oscillator Strength                    0.2353369749
+     Electric Quadrupole                           0.0000000461
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.2353370210
+
+     Occ.    4  a   ---  Virt.   10  a        0.05588
+     Occ.    5  a   ---  Virt.   16  a       -0.08382
+     Occ.    7  a   ---  Virt.    9  a        0.44876
+     Occ.    7  a   ---  Virt.   13  a        0.33290
+     Occ.    7  a   ---  Virt.   17  a        0.08241
+     Occ.    8  a   ---  Virt.   12  a       -0.77108
+     Occ.    8  a   ---  Virt.   16  a       -0.18825
+     Occ.    8  a   ---  Virt.   18  a       -0.13788
+     Occ.    8  a   ---  Virt.   22  a       -0.08455
+  ----------------------------------------------------------------------------
+  Root   5 singlet a              0.378201110 a.u.               10.2914 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.01226   Y  0.00000   Z  0.00000
+     Transition Moments   XX -0.00000  XY -0.00000  XZ -1.11933
      Transition Moments   YY -0.00000  YZ -0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                    0.1107255500
-     Electric Quadrupole                           0.0000000896
+     Dipole Oscillator Strength                    0.0000378740
+     Electric Quadrupole                           0.0000003609
+     Magnetic Dipole                               0.0000073818
+     Total Oscillator Strength                     0.0000456168
+
+     Occ.    3  a   ---  Virt.    9  a        0.05254
+     Occ.    3  a   ---  Virt.   13  a        0.06045
+     Occ.    6  a   ---  Virt.    9  a       -0.72991
+     Occ.    6  a   ---  Virt.   13  a       -0.62099
+     Occ.    6  a   ---  Virt.   17  a       -0.22916
+     Occ.    6  a   ---  Virt.   23  a        0.11278
+     Occ.    6  a   ---  Virt.   28  a       -0.06206
+  ----------------------------------------------------------------------------
+  Root   6 singlet a              0.378491037 a.u.               10.2993 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y  0.00000   Z  0.00000
+     Transition Moments   XX -0.00000  XY -0.00873  XZ  0.00000
+     Transition Moments   YY  0.00000  YZ -0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000000
+     Magnetic Dipole                               0.0000001146
+     Total Oscillator Strength                     0.0000001146
+
+     Occ.    5  a   ---  Virt.    9  a       -0.09163
+     Occ.    5  a   ---  Virt.   13  a       -0.10003
+     Occ.    5  a   ---  Virt.   17  a       -0.07818
+     Occ.    8  a   ---  Virt.    9  a       -0.58030
+     Occ.    8  a   ---  Virt.   13  a        0.77922
+     Occ.    8  a   ---  Virt.   17  a       -0.14076
+     Occ.    8  a   ---  Virt.   23  a       -0.09786
+  ----------------------------------------------------------------------------
+  Root   7 singlet a              0.380663100 a.u.               10.3584 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y -0.00000   Z  0.52990
+     Transition Moments   XX -0.48985  XY  0.00000  XZ  0.00000
+     Transition Moments   YY  0.64745  YZ  0.00000  ZZ  0.91994
+     Dipole Oscillator Strength                    0.0712587251
+     Electric Quadrupole                           0.0000001643
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0712588894
+
+     Occ.    6  a   ---  Virt.   20  a       -0.07469
+     Occ.    6  a   ---  Virt.   24  a        0.05199
+     Occ.    6  a   ---  Virt.   26  a       -0.05265
+     Occ.    6  a   ---  Virt.   27  a       -0.05069
+     Occ.    7  a   ---  Virt.    9  a        0.63383
+     Occ.    7  a   ---  Virt.   13  a        0.39843
+     Occ.    7  a   ---  Virt.   17  a        0.09830
+     Occ.    8  a   ---  Virt.   12  a        0.59132
+     Occ.    8  a   ---  Virt.   16  a       -0.12068
+     Occ.    8  a   ---  Virt.   18  a        0.15748
+     Occ.    8  a   ---  Virt.   22  a       -0.08108
+  ----------------------------------------------------------------------------
+  Root   8 singlet a              0.413335252 a.u.               11.2474 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y  0.00000   Z  0.00000
+     Transition Moments   XX  0.00000  XY  0.73478  XZ -0.00000
+     Transition Moments   YY -0.00000  YZ -0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000002030
+     Magnetic Dipole                               0.0000013770
+     Total Oscillator Strength                     0.0000015800
+
+     Occ.    5  a   ---  Virt.    9  a       -0.71407
+     Occ.    5  a   ---  Virt.   13  a       -0.60741
+     Occ.    5  a   ---  Virt.   17  a       -0.18550
+     Occ.    5  a   ---  Virt.   23  a        0.10652
+     Occ.    8  a   ---  Virt.    9  a        0.19998
+     Occ.    8  a   ---  Virt.   13  a       -0.06633
+     Occ.    8  a   ---  Virt.   17  a       -0.15668
+  ----------------------------------------------------------------------------
+  Root   9 singlet a              0.428063615 a.u.               11.6482 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.62298   Y  0.00000   Z -0.00000
+     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.46331
+     Transition Moments   YY  0.00000  YZ -0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.1107547472
+     Electric Quadrupole                           0.0000000897
      Magnetic Dipole                               0.0000000174
-     Total Oscillator Strength                     0.1107256571
+     Total Oscillator Strength                     0.1107548543
 
-     Occ.    7  a   ---  Virt.   10  a        0.89161
-     Occ.    7  a   ---  Virt.   11  a       -0.38172
-     Occ.    7  a   ---  Virt.   15  a        0.05531
-     Occ.    7  a   ---  Virt.   19  a        0.23093
+     Occ.    7  a   ---  Virt.   10  a       -0.89157
+     Occ.    7  a   ---  Virt.   11  a        0.38175
+     Occ.    7  a   ---  Virt.   15  a       -0.05530
+     Occ.    7  a   ---  Virt.   19  a       -0.23101
   ----------------------------------------------------------------------------
-  Root  10 singlet a              0.466082975 a.u.               12.6828 eV 
+  Root  10 singlet a              0.466073501 a.u.               12.6825 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X -0.00000   Y -0.32680   Z  0.00000
-     Transition Moments   XX -0.00000  XY  0.00000  XZ  0.00000
-     Transition Moments   YY -0.00000  YZ -0.21106  ZZ  0.00000
-     Dipole Oscillator Strength                    0.0331844438
-     Electric Quadrupole                           0.0000000240
-     Magnetic Dipole                               0.0000033933
-     Total Oscillator Strength                     0.0331878611
+     Transition Moments    X -0.00000   Y -0.32648   Z -0.00000
+     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
+     Transition Moments   YY -0.00000  YZ -0.21174  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0331191488
+     Electric Quadrupole                           0.0000000242
+     Magnetic Dipole                               0.0000033908
+     Total Oscillator Strength                     0.0331225638
 
-     Occ.    5  a   ---  Virt.   10  a        0.08401
-     Occ.    5  a   ---  Virt.   11  a       -0.11088
-     Occ.    5  a   ---  Virt.   14  a        0.09324
-     Occ.    8  a   ---  Virt.   10  a        0.07881
-     Occ.    8  a   ---  Virt.   14  a        0.96104
-     Occ.    8  a   ---  Virt.   19  a       -0.08937
-     Occ.    8  a   ---  Virt.   20  a        0.13583
-     Occ.    8  a   ---  Virt.   27  a        0.05490
+     Occ.    5  a   ---  Virt.   10  a        0.08395
+     Occ.    5  a   ---  Virt.   11  a       -0.11087
+     Occ.    5  a   ---  Virt.   14  a        0.09327
+     Occ.    8  a   ---  Virt.   10  a        0.07883
+     Occ.    8  a   ---  Virt.   14  a        0.96106
+     Occ.    8  a   ---  Virt.   19  a       -0.08934
+     Occ.    8  a   ---  Virt.   20  a        0.13572
+     Occ.    8  a   ---  Virt.   27  a        0.05489
 
               Target root =      1
           Target symmetry = none
-      Ground state energy =   -113.903115314863
-        Excitation energy =      0.177061572908
-     Excited state energy =   -113.726053741954
+      Ground state energy =   -113.903166053518
+        Excitation energy =      0.177172396867
+     Excited state energy =   -113.725993656651
 
-  stored tddft:energy   -113.72605374195437     
- fn_civecs: ./H2COWat_VEMExc_CISHF.civecs_singlet                                                                                                                                                                                                                          
+  stored tddft:energy   -113.72599365665134     
+ fn_civecs: ./H2COWat_VEMExc_CISHF.civecs_singlet                                                                                                                                                                                                                           
+  open iostat                     0
 
   CI vectors are stored in ./H2COWat_VEMExc_CISHF.civecs_si
 
@@ -2529,12 +2527,14 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
  ./H2COWat_VEMExc_CISHF.civecs_singlet                                                                                                                                                                                                                          
+ in cosmo_initialize ...
+ calling solv_data for solv:h2o     
 
  solvent parameters
  solvname_short: h2o     
  solvname_long:  water                              
  dielec:       78.4000
- dielecinf:     1.8000
+ dielecinf:     1.7769
  aqueous SMD model solvent descriptors
  dielec:       78.4000
  sola:          0.8200
@@ -2558,6 +2558,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  number of -cosmo- surface points =      276
  molecular surface =     53.589 angstrom**2
  molecular volume  =     28.564 angstrom**3
+ nat:                     4
+ ixmem:                  1008
+ calling mnsol_interface()
  G(SMD-CDS) energy (kcal/mol)  =     4.106
  SMD-CDS SASA (angstrom**2)    =    74.096
 
@@ -2565,10 +2568,10 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  Number of Singlet roots   1
  Singlet roots    1
 
- Start at time  cpu:       61.4s  wall:       61.4s
+ Start at time  cpu:       43.8s  wall:       43.8s
 
  nroot:                     1
-TDDFT Energy Check(  1) =       0.17706157290842
+TDDFT Energy Check(  1) =       0.17717239686662
 
 
 Iterative solution of linear equations
@@ -2577,19 +2580,19 @@ Iterative solution of linear equations
   Maximum subspace       40
         Iterations      250
        Convergence  1.0D-05
-        Start time     67.5
+        Start time     47.9
 
 
    iter   nsub   residual    time
    ----  ------  --------  ---------
-     1      1    1.22D-01      69.1
-     2      2    2.65D-02      70.8
-     3      3    5.46D-03      72.3
-     4      4    1.37D-03      73.9
-     5      5    4.09D-04      75.4
-     6      6    8.45D-05      76.9
-     7      7    1.55D-05      78.4
-     8      8    1.66D-06      80.0
+     1      1    1.22D-01      48.8
+     2      2    2.65D-02      49.9
+     3      3    5.46D-03      51.0
+     4      4    1.37D-03      52.0
+     5      5    4.09D-04      53.0
+     6      6    8.45D-05      54.2
+     7      7    1.55D-05      55.2
+     8      8    1.66D-06      56.2
 
      Multipole analysis of the density
      ---------------------------------
@@ -2598,16 +2601,16 @@ Iterative solution of linear equations
      -   - - -        -----
      0   0 0 0     -0.000000
 
-     1   1 0 0      0.000000
-     1   0 1 0      0.000000
-     1   0 0 1     -1.037846
+     1   1 0 0     -0.000000
+     1   0 1 0     -0.000000
+     1   0 0 1     -1.037861
 
-     2   2 0 0    -10.602844
+     2   2 0 0    -10.602056
      2   1 1 0      0.000000
-     2   1 0 1     -0.000000
-     2   0 2 0     -7.394454
+     2   1 0 1      0.000000
+     2   0 2 0     -7.394292
      2   0 1 1     -0.000000
-     2   0 0 2     -8.720497
+     2   0 0 2     -8.720191
 
 
      No. of electrons (tr(P*S)):     0.1600000E+02
@@ -2621,18 +2624,18 @@ Iterative solution of linear equations
 
  excitation spectrum data:  GS = initial state, ES = final state
  iteration #2
- (1)          GS equilibrium total free energy =      -113.9127794990
- (2)               GS polarization free energy =        -0.0186380248 (   -0.5072 eV)
- (3)                 GSRF ES total free energy =      -113.7289119569
- (4)          GSRF ES polarization free energy =        -0.0048302925 (   -0.1314 eV)
- (5)          GSRF excitation energy (3) - (1) =         0.1838675422 (    5.0033 eV)
- (6)                  VEM ES total free energy =      -113.7328236659
- (7)           VEM ES polarization free energy =        -0.0077245527 (   -0.2102 eV)
- (8)        fast polarization component of (7) =        -0.0050687932 (   -0.1379 eV)
- (9)                 1/2 * delV * delQdyn term =        -0.0028942602 (   -0.0788 eV)
- (10) VEM vertical excitation energy (6) - (1) =         0.1799558331 (    4.8968 eV)
+ (1)          GS equilibrium total free energy =      -113.9127795121
+ (2)               GS polarization free energy =        -0.0186380245 (   -0.5072 eV)
+ (3)                 GSRF ES total free energy =      -113.7289119685
+ (4)          GSRF ES polarization free energy =        -0.0048294559 (   -0.1314 eV)
+ (5)          GSRF excitation energy (3) - (1) =         0.1838675436 (    5.0033 eV)
+ (6)                  VEM ES total free energy =      -113.7327598810
+ (7)           VEM ES polarization free energy =        -0.0076766901 (   -0.2089 eV)
+ (8)        fast polarization component of (7) =        -0.0049860429 (   -0.1357 eV)
+ (9)                 1/2 * delV * delQdyn term =        -0.0028472342 (   -0.0775 eV)
+ (10) VEM vertical excitation energy (6) - (1) =         0.1800196311 (    4.8986 eV)
 
- TDDFT Gradient time  cpu:       24.3s  wall:       24.3s
+ TDDFT Gradient time  cpu:       16.0s  wall:       16.0s
 
                                  NWChem DFT Module
                                  -----------------
@@ -2649,12 +2652,14 @@ Iterative solution of linear equations
  H                          6-311+G*                 3        3   3s
 
 
+ in cosmo_initialize ...
+ calling solv_data for solv:h2o     
 
  solvent parameters
  solvname_short: h2o     
  solvname_long:  water                              
  dielec:       78.4000
- dielecinf:     1.8000
+ dielecinf:     1.7769
  aqueous SMD model solvent descriptors
  dielec:       78.4000
  sola:          0.8200
@@ -2701,6 +2706,9 @@ Iterative solution of linear equations
  ...... end of -cosmo- initialization ......
 
 
+ nat:                     4
+ ixmem:                  1008
+ calling mnsol_interface()
  G(SMD-CDS) energy (kcal/mol)  =     4.106
  SMD-CDS SASA (angstrom**2)    =    74.096
 
@@ -2756,63 +2764,51 @@ Iterative solution of linear equations
 
 
 
-   Time after variat. SCF:     85.8
-   Time prior to 1st pass:     85.8
-
- Integral file          = ./H2COWat_VEMExc_CISHF.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =     10        Max. records in file   = 120026
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 6.120D+04 #integrals = 3.799D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
+   Time after variat. SCF:     59.8
+   Time prior to 1st pass:     59.9
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.45            12447348
-          Stack Space remaining (MW):       13.11            13106780
+           Heap Space remaining (MW):       26.21            26209922
+          Stack Space remaining (MW):       26.21            26213980
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0          1   -113.9031269575 -1.45D+02  0.00D+00              85.9
- d= 0,ls=0.0          2   -113.9031269575  0.00D+00  0.00D+00              86.0
+ d= 0,ls=0.0          1   -113.9031773218 -1.45D+02  0.00D+00              60.0
+ d= 0,ls=0.0          2   -113.9031773218  0.00D+00  0.00D+00              60.2
 
 
-         Total DFT energy =     -113.903126957540
-      One electron energy =     -217.761203311571
-           Coulomb energy =       86.406174158795
-    Exchange-Corr. energy =      -14.095001270170
+         Total DFT energy =     -113.903177321783
+      One electron energy =     -217.761714231671
+           Coulomb energy =       86.406174170985
+    Exchange-Corr. energy =      -14.095001285865
  Nuclear repulsion energy =       31.351889783871
 
-             COSMO energy =        0.195013681535
+             COSMO energy =        0.195474240896
 
  Numeric. integr. density =        0.000000000000
 
-     Total iterative time =      0.2s
+     Total iterative time =      0.3s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    1  Occ=2.000000D+00  E=-2.057675D+01
-              MO Center=  1.1D-18, -1.4D-17,  6.7D-01, r^2= 1.5D-02
+ Vector    1  Occ=2.000000D+00  E=-2.057686D+01
+              MO Center=  8.1D-18,  1.5D-18,  6.7D-01, r^2= 1.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.551494  1 O  s                  2      0.471461  1 O  s          
 
- Vector    2  Occ=2.000000D+00  E=-1.135166D+01
-              MO Center= -2.9D-17, -8.4D-17, -5.3D-01, r^2= 2.7D-02
+ Vector    2  Occ=2.000000D+00  E=-1.135160D+01
+              MO Center= -5.1D-17, -2.0D-17, -5.3D-01, r^2= 2.7D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     24      0.563540  2 C  s                 25      0.466229  2 C  s          
 
- Vector    3  Occ=2.000000D+00  E=-1.418873D+00
-              MO Center= -5.3D-16,  1.5D-15,  3.5D-01, r^2= 4.9D-01
+ Vector    3  Occ=2.000000D+00  E=-1.418934D+00
+              MO Center= -7.9D-16,  2.5D-15,  3.5D-01, r^2= 4.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      0.500180  1 O  s                 10      0.355219  1 O  s          
@@ -2821,18 +2817,18 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      9     -0.099545  1 O  pz                25     -0.095766  2 C  s          
     28      0.085105  2 C  pz                33      0.080387  2 C  s          
 
- Vector    4  Occ=2.000000D+00  E=-8.676625D-01
-              MO Center= -2.1D-15, -1.2D-14, -5.0D-01, r^2= 1.4D+00
+ Vector    4  Occ=2.000000D+00  E=-8.676343D-01
+              MO Center=  7.0D-16, -1.9D-14, -5.0D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     29      0.418894  2 C  s                 33      0.312834  2 C  s          
     10     -0.279515  1 O  s                  6     -0.238325  1 O  s          
     25     -0.148295  2 C  s                  9     -0.128480  1 O  pz         
-    32     -0.124013  2 C  pz                48      0.112706  3 H  s          
+    32     -0.124012  2 C  pz                48      0.112706  3 H  s          
     51      0.112706  4 H  s                 47      0.103218  3 H  s          
 
- Vector    5  Occ=2.000000D+00  E=-6.957725D-01
-              MO Center=  5.5D-17,  3.1D-14, -2.4D-01, r^2= 1.3D+00
+ Vector    5  Occ=2.000000D+00  E=-6.957858D-01
+              MO Center= -1.2D-16,  5.4D-14, -2.4D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     31      0.304038  2 C  py                 8      0.256818  1 O  py         
@@ -2841,18 +2837,18 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     48      0.130038  3 H  s                 51     -0.130038  4 H  s          
     47      0.102971  3 H  s                 50     -0.102971  4 H  s          
 
- Vector    6  Occ=2.000000D+00  E=-6.625181D-01
-              MO Center=  9.1D-16, -2.3D-14,  3.1D-01, r^2= 1.3D+00
+ Vector    6  Occ=2.000000D+00  E=-6.625819D-01
+              MO Center=  2.0D-15, -1.6D-14,  3.1D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      9      0.339800  1 O  pz                10      0.288212  1 O  s          
     32     -0.282677  2 C  pz                 5      0.227265  1 O  pz         
     13      0.224446  1 O  pz                28     -0.172296  2 C  pz         
      6      0.164557  1 O  s                 36     -0.115075  2 C  pz         
-    48      0.080475  3 H  s                 51      0.080475  4 H  s          
+    48      0.080474  3 H  s                 51      0.080474  4 H  s          
 
- Vector    7  Occ=2.000000D+00  E=-5.522257D-01
-              MO Center=  4.7D-16,  9.8D-17,  3.4D-01, r^2= 9.3D-01
+ Vector    7  Occ=2.000000D+00  E=-5.522649D-01
+              MO Center= -2.5D-15, -1.2D-16,  3.4D-01, r^2= 9.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      7      0.361684  1 O  px                11      0.327938  1 O  px         
@@ -2861,8 +2857,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     43      0.088757  2 C  dxz               20     -0.047099  1 O  dxz        
     15      0.037221  1 O  px         
 
- Vector    8  Occ=2.000000D+00  E=-4.439661D-01
-              MO Center= -5.0D-17,  2.4D-15,  8.2D-03, r^2= 1.6D+00
+ Vector    8  Occ=2.000000D+00  E=-4.440201D-01
+              MO Center= -4.9D-17, -1.7D-14,  8.2D-03, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     12      0.378987  1 O  py                 8      0.366503  1 O  py         
@@ -2871,8 +2867,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     35     -0.136449  2 C  py                45      0.134559  2 C  dyz        
     47     -0.106856  3 H  s                 50      0.106856  4 H  s          
 
- Vector    9  Occ=0.000000D+00  E= 7.780941D-02
-              MO Center= -1.0D-13,  7.8D-18, -8.3D-01, r^2= 6.6D+00
+ Vector    9  Occ=0.000000D+00  E= 7.789063D-02
+              MO Center= -6.1D-13,  2.1D-17, -8.3D-01, r^2= 6.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     38      1.079253  2 C  px                15     -0.520830  1 O  px         
@@ -2881,28 +2877,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      3     -0.109073  1 O  px                26      0.089475  2 C  px         
     43     -0.059148  2 C  dxz        
 
- Vector   10  Occ=0.000000D+00  E= 7.811323D-02
-              MO Center=  1.2D-13, -2.7D-13, -2.5D-01, r^2= 1.0D+01
+ Vector   10  Occ=0.000000D+00  E= 7.813451D-02
+              MO Center=  5.6D-13, -9.1D-13, -2.5D-01, r^2= 1.0D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      2.919629  2 C  s                 14     -2.152510  1 O  s          
-    17      0.575342  1 O  pz                33      0.564445  2 C  s          
-    49     -0.473945  3 H  s                 52     -0.473945  4 H  s          
-    36      0.399018  2 C  pz                40      0.345603  2 C  pz         
+    37      2.919628  2 C  s                 14     -2.152507  1 O  s          
+    17      0.575341  1 O  pz                33      0.564443  2 C  s          
+    49     -0.473946  3 H  s                 52     -0.473946  4 H  s          
+    36      0.399017  2 C  pz                40      0.345601  2 C  pz         
     29     -0.141108  2 C  s                 48      0.082170  3 H  s          
 
- Vector   11  Occ=0.000000D+00  E= 9.717671D-02
-              MO Center=  9.2D-15, -1.4D-13, -1.2D+00, r^2= 1.1D+01
+ Vector   11  Occ=0.000000D+00  E= 9.719495D-02
+              MO Center=  1.8D-14, -5.1D-13, -1.2D+00, r^2= 1.1D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40     -1.721635  2 C  pz                14      1.598386  1 O  s          
+    40     -1.721636  2 C  pz                14      1.598386  1 O  s          
     49     -0.483528  3 H  s                 52     -0.483528  4 H  s          
-    33     -0.479625  2 C  s                 37     -0.246000  2 C  s          
-    17     -0.202441  1 O  pz                48      0.100282  3 H  s          
+    33     -0.479625  2 C  s                 37     -0.246002  2 C  s          
+    17     -0.202442  1 O  pz                48      0.100282  3 H  s          
     51      0.100282  4 H  s                  6      0.090292  1 O  s          
 
- Vector   12  Occ=0.000000D+00  E= 9.948765D-02
-              MO Center=  2.8D-18,  3.9D-13, -5.9D-01, r^2= 1.2D+01
+ Vector   12  Occ=0.000000D+00  E= 9.948156D-02
+              MO Center= -3.8D-18,  1.3D-12, -5.9D-01, r^2= 1.2D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     39      1.851249  2 C  py                49     -0.864989  3 H  s          
@@ -2911,8 +2907,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     51     -0.100919  4 H  s                 12      0.057260  1 O  py         
     27     -0.046005  2 C  py                35      0.041617  2 C  py         
 
- Vector   13  Occ=0.000000D+00  E= 1.556339D-01
-              MO Center= -1.5D-14,  9.0D-17, -1.3D-01, r^2= 5.6D+00
+ Vector   13  Occ=0.000000D+00  E= 1.556652D-01
+              MO Center=  5.3D-14, -1.1D-16, -1.3D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     34      0.908461  2 C  px                38     -0.807911  2 C  px         
@@ -2921,38 +2917,38 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      7     -0.128449  1 O  px                 3     -0.089164  1 O  px         
     43     -0.026758  2 C  dxz               20     -0.026337  1 O  dxz        
 
- Vector   14  Occ=0.000000D+00  E= 2.555398D-01
-              MO Center=  3.3D-15,  8.5D-15,  1.2D+00, r^2= 5.9D+00
+ Vector   14  Occ=0.000000D+00  E= 2.554725D-01
+              MO Center=  6.9D-17, -6.6D-15,  1.2D+00, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.262332  1 O  pz                33      2.200918  2 C  s          
+    17      2.262333  1 O  pz                33      2.200914  2 C  s          
     14     -1.029725  1 O  s                 40     -0.600122  2 C  pz         
     13     -0.280249  1 O  pz                10     -0.269602  1 O  s          
-    36      0.221963  2 C  pz                37      0.081711  2 C  s          
+    36      0.221964  2 C  pz                37      0.081708  2 C  s          
     48     -0.071177  3 H  s                 51     -0.071177  4 H  s          
 
- Vector   15  Occ=0.000000D+00  E= 2.619044D-01
-              MO Center= -1.6D-15,  2.7D-13, -1.2D+00, r^2= 5.5D+00
+ Vector   15  Occ=0.000000D+00  E= 2.619343D-01
+              MO Center= -3.9D-14,  5.6D-13, -1.2D+00, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     49      2.614608  3 H  s                 52      2.614608  4 H  s          
-    37     -1.758445  2 C  s                 33     -1.524062  2 C  s          
-    36      1.059003  2 C  pz                14     -0.940366  1 O  s          
-    17      0.722221  1 O  pz                40      0.629139  2 C  pz         
+    37     -1.758445  2 C  s                 33     -1.524065  2 C  s          
+    36      1.059002  2 C  pz                14     -0.940365  1 O  s          
+    17      0.722217  1 O  pz                40      0.629140  2 C  pz         
     29     -0.121024  2 C  s                 28      0.084052  2 C  pz         
 
- Vector   16  Occ=0.000000D+00  E= 2.898773D-01
-              MO Center= -9.1D-18,  1.7D-14,  2.8D-01, r^2= 6.8D+00
+ Vector   16  Occ=0.000000D+00  E= 2.897990D-01
+              MO Center= -2.5D-17,  2.3D-13,  2.8D-01, r^2= 6.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      1.629388  1 O  py                49     -1.019021  3 H  s          
+    16      1.629387  1 O  py                49     -1.019021  3 H  s          
     52      1.019021  4 H  s                 12     -0.582182  1 O  py         
     39     -0.351150  2 C  py                48      0.160526  3 H  s          
     51     -0.160526  4 H  s                 35      0.155237  2 C  py         
      4     -0.108836  1 O  py                 8     -0.096136  1 O  py         
 
- Vector   17  Occ=0.000000D+00  E= 3.067716D-01
-              MO Center=  4.7D-14,  5.0D-18,  5.2D-01, r^2= 6.6D+00
+ Vector   17  Occ=0.000000D+00  E= 3.067488D-01
+              MO Center=  2.9D-14, -5.0D-17,  5.2D-01, r^2= 6.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     15      1.937389  1 O  px                38     -1.022995  2 C  px         
@@ -2960,8 +2956,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      7     -0.128756  1 O  px                30      0.110693  2 C  px         
     34     -0.052564  2 C  px                26      0.032874  2 C  px         
 
- Vector   18  Occ=0.000000D+00  E= 3.314576D-01
-              MO Center=  2.6D-17, -3.7D-13, -7.3D-01, r^2= 7.6D+00
+ Vector   18  Occ=0.000000D+00  E= 3.314406D-01
+              MO Center= -5.3D-17, -1.4D-12, -7.3D-01, r^2= 7.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     49      2.876702  3 H  s                 52     -2.876702  4 H  s          
@@ -2970,38 +2966,38 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     31     -0.158109  2 C  py                12     -0.033228  1 O  py         
     22      0.032410  1 O  dyz               47      0.025702  3 H  s          
 
- Vector   19  Occ=0.000000D+00  E= 3.657952D-01
-              MO Center= -4.5D-14,  1.8D-13,  7.2D-01, r^2= 6.3D+00
+ Vector   19  Occ=0.000000D+00  E= 3.657280D-01
+              MO Center= -1.2D-14,  6.8D-13,  7.2D-01, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      6.353356  1 O  s                 37     -2.918595  2 C  s          
-    33     -2.117487  2 C  s                 10     -1.490382  1 O  s          
+    14      6.353354  1 O  s                 37     -2.918595  2 C  s          
+    33     -2.117485  2 C  s                 10     -1.490383  1 O  s          
     40     -1.459669  2 C  pz                17     -1.122573  1 O  pz         
-    36     -0.391678  2 C  pz                13     -0.267137  1 O  pz         
+    36     -0.391676  2 C  pz                13     -0.267136  1 O  pz         
      6     -0.137002  1 O  s                 32      0.105947  2 C  pz         
 
- Vector   20  Occ=0.000000D+00  E= 4.780734D-01
-              MO Center=  9.1D-16, -5.3D-14, -1.2D+00, r^2= 3.6D+00
+ Vector   20  Occ=0.000000D+00  E= 4.781441D-01
+              MO Center=  3.8D-15,  8.2D-14, -1.2D+00, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      4.187004  1 O  s                 33     -3.478305  2 C  s          
-    36     -3.383087  2 C  pz                10      1.702738  1 O  s          
-    17     -1.507166  1 O  pz                37     -1.446698  2 C  s          
-    13     -1.049750  1 O  pz                48     -0.469083  3 H  s          
-    51     -0.469083  4 H  s                 40      0.222394  2 C  pz         
+    14      4.187006  1 O  s                 33     -3.478304  2 C  s          
+    36     -3.383086  2 C  pz                10      1.702737  1 O  s          
+    17     -1.507166  1 O  pz                37     -1.446699  2 C  s          
+    13     -1.049749  1 O  pz                48     -0.469083  3 H  s          
+    51     -0.469083  4 H  s                 40      0.222393  2 C  pz         
 
- Vector   21  Occ=0.000000D+00  E= 6.309843D-01
-              MO Center= -2.2D-14, -2.3D-12, -7.5D-01, r^2= 3.8D+00
+ Vector   21  Occ=0.000000D+00  E= 6.310494D-01
+              MO Center=  8.1D-15, -8.7D-12, -7.5D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33     -3.755322  2 C  s                 14      3.534540  1 O  s          
+    33     -3.755323  2 C  s                 14      3.534542  1 O  s          
     49     -1.831927  3 H  s                 52     -1.831927  4 H  s          
     48      1.365511  3 H  s                 51      1.365511  4 H  s          
-    36     -1.211767  2 C  pz                17     -1.192718  1 O  pz         
-    13     -0.864570  1 O  pz                10      0.850603  1 O  s          
+    36     -1.211768  2 C  pz                17     -1.192719  1 O  pz         
+    13     -0.864570  1 O  pz                10      0.850604  1 O  s          
 
- Vector   22  Occ=0.000000D+00  E= 6.364242D-01
-              MO Center= -1.9D-17,  2.3D-12, -3.3D-01, r^2= 3.4D+00
+ Vector   22  Occ=0.000000D+00  E= 6.364316D-01
+              MO Center= -8.4D-17,  8.7D-12, -3.3D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     35      2.384123  2 C  py                48     -1.454104  3 H  s          
@@ -3010,8 +3006,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     52     -0.428449  4 H  s                 16     -0.309009  1 O  py         
      8     -0.105546  1 O  py                 4     -0.086624  1 O  py         
 
- Vector   23  Occ=0.000000D+00  E= 7.016442D-01
-              MO Center=  4.8D-15, -8.9D-18, -5.4D-01, r^2= 3.1D+00
+ Vector   23  Occ=0.000000D+00  E= 7.017538D-01
+              MO Center= -1.4D-14,  3.3D-17, -5.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     34      1.658612  2 C  px                30     -1.012686  2 C  px         
@@ -3020,8 +3016,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      7      0.065085  1 O  px                43     -0.045627  2 C  dxz        
     20      0.037863  1 O  dxz                3      0.030239  1 O  px         
 
- Vector   24  Occ=0.000000D+00  E= 8.204938D-01
-              MO Center=  1.6D-15,  2.1D-12, -8.7D-01, r^2= 2.7D+00
+ Vector   24  Occ=0.000000D+00  E= 8.205590D-01
+              MO Center=  2.0D-15,  3.6D-12, -8.7D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     33      4.939553  2 C  s                 14     -1.782957  1 O  s          
@@ -3030,8 +3026,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     32      0.932052  2 C  pz                13      0.818061  1 O  pz         
     10     -0.740643  1 O  s                 17      0.506735  1 O  pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.318065D-01
-              MO Center=  2.2D-17, -2.0D-12, -7.2D-01, r^2= 3.3D+00
+ Vector   25  Occ=0.000000D+00  E= 8.318247D-01
+              MO Center=  8.0D-18, -3.6D-12, -7.2D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     35      2.851637  2 C  py                49     -2.568853  3 H  s          
@@ -3040,28 +3036,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     48      0.370209  3 H  s                 51     -0.370209  4 H  s          
     27     -0.253920  2 C  py                12     -0.204375  1 O  py         
 
- Vector   26  Occ=0.000000D+00  E= 9.698949D-01
-              MO Center=  4.2D-15, -6.2D-15,  4.0D-01, r^2= 2.4D+00
+ Vector   26  Occ=0.000000D+00  E= 9.698574D-01
+              MO Center= -1.8D-15, -4.5D-14,  4.0D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      4.390500  2 C  s                 14     -3.093610  1 O  s          
+    33      4.390502  2 C  s                 14     -3.093611  1 O  s          
     17      1.841488  1 O  pz                29     -1.717215  2 C  s          
-    36      1.530154  2 C  pz                13     -0.882564  1 O  pz         
-    32     -0.842296  2 C  pz                37      0.664370  2 C  s          
+    36      1.530155  2 C  pz                13     -0.882564  1 O  pz         
+    32     -0.842295  2 C  pz                37      0.664371  2 C  s          
     44     -0.316605  2 C  dyy               41     -0.290141  2 C  dxx        
 
- Vector   27  Occ=0.000000D+00  E= 1.251917D+00
-              MO Center=  8.9D-15, -1.2D-14,  5.3D-01, r^2= 2.3D+00
+ Vector   27  Occ=0.000000D+00  E= 1.251848D+00
+              MO Center= -5.5D-15,  1.9D-14,  5.3D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      4.292785  2 C  s                 14     -3.026574  1 O  s          
-    13      2.757088  1 O  pz                10     -2.389455  1 O  s          
+    33      4.292786  2 C  s                 14     -3.026575  1 O  s          
+    13      2.757088  1 O  pz                10     -2.389456  1 O  s          
     36      2.210402  2 C  pz                 9     -0.708684  1 O  pz         
     37      0.640084  2 C  s                 46      0.433829  2 C  dzz        
-    17      0.336685  1 O  pz                 6      0.301105  1 O  s          
+    17      0.336686  1 O  pz                 6      0.301105  1 O  s          
 
- Vector   28  Occ=0.000000D+00  E= 1.307124D+00
-              MO Center= -4.4D-15, -2.2D-16,  7.1D-01, r^2= 2.2D+00
+ Vector   28  Occ=0.000000D+00  E= 1.307050D+00
+              MO Center=  1.2D-14, -2.2D-17,  7.1D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     11      1.876736  1 O  px                15     -1.106208  1 O  px         
@@ -3070,8 +3066,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     43     -0.155423  2 C  dxz               30     -0.138064  2 C  px         
     20      0.051920  1 O  dxz        
 
- Vector   29  Occ=0.000000D+00  E= 1.312005D+00
-              MO Center=  4.1D-16,  9.2D-15,  7.3D-01, r^2= 2.3D+00
+ Vector   29  Occ=0.000000D+00  E= 1.311861D+00
+              MO Center=  1.9D-16, -1.1D-14,  7.3D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     12      1.975563  1 O  py                16     -1.119842  1 O  py         
@@ -3080,24 +3076,24 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      4     -0.221478  1 O  py                31     -0.191820  2 C  py         
     48      0.156335  3 H  s                 51     -0.156335  4 H  s          
 
- Vector   30  Occ=0.000000D+00  E= 1.466815D+00
-              MO Center= -8.4D-16, -1.4D-18, -5.1D-01, r^2= 7.9D-01
+ Vector   30  Occ=0.000000D+00  E= 1.466876D+00
+              MO Center= -1.0D-16,  6.7D-17, -5.1D-01, r^2= 7.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     42      1.716021  2 C  dxy               19      0.126374  1 O  dxy        
 
- Vector   31  Occ=0.000000D+00  E= 1.581936D+00
-              MO Center= -5.4D-15, -1.6D-14,  6.9D-01, r^2= 2.3D+00
+ Vector   31  Occ=0.000000D+00  E= 1.581837D+00
+              MO Center= -4.0D-15, -6.9D-16,  6.9D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      4.514969  1 O  s                 14     -2.883519  1 O  s          
-     6     -1.572469  1 O  s                 37      1.242465  2 C  s          
-    40      0.741595  2 C  pz                36     -0.737195  2 C  pz         
+    10      4.514970  1 O  s                 14     -2.883520  1 O  s          
+     6     -1.572469  1 O  s                 37      1.242466  2 C  s          
+    40      0.741595  2 C  pz                36     -0.737194  2 C  pz         
     33     -0.558994  2 C  s                 32     -0.467633  2 C  pz         
     13     -0.447474  1 O  pz                29     -0.379276  2 C  s          
 
- Vector   32  Occ=0.000000D+00  E= 1.625331D+00
-              MO Center=  3.3D-16,  6.5D-17, -3.9D-01, r^2= 1.0D+00
+ Vector   32  Occ=0.000000D+00  E= 1.625378D+00
+              MO Center= -5.2D-16, -1.1D-16, -3.9D-01, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     43      1.777905  2 C  dxz               11     -0.409601  1 O  px         
@@ -3106,18 +3102,18 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     38     -0.094790  2 C  px                 3     -0.071790  1 O  px         
     30     -0.062152  2 C  px         
 
- Vector   33  Occ=0.000000D+00  E= 1.743341D+00
-              MO Center=  2.4D-15, -2.9D-14, -6.3D-01, r^2= 1.4D+00
+ Vector   33  Occ=0.000000D+00  E= 1.743398D+00
+              MO Center=  4.7D-16, -5.2D-14, -6.3D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      2.025746  2 C  s                 48     -1.249685  3 H  s          
+    33      2.025745  2 C  s                 48     -1.249685  3 H  s          
     51     -1.249685  4 H  s                 41     -0.951747  2 C  dxx        
-    44      0.953649  2 C  dyy               10     -0.911046  1 O  s          
-    14     -0.549262  1 O  s                 49      0.533916  3 H  s          
-    52      0.533916  4 H  s                 13      0.490999  1 O  pz         
+    44      0.953649  2 C  dyy               10     -0.911042  1 O  s          
+    14     -0.549263  1 O  s                 49      0.533917  3 H  s          
+    52      0.533917  4 H  s                 13      0.490999  1 O  pz         
 
- Vector   34  Occ=0.000000D+00  E= 1.797123D+00
-              MO Center= -5.6D-17,  2.9D-14, -5.4D-01, r^2= 1.7D+00
+ Vector   34  Occ=0.000000D+00  E= 1.797141D+00
+              MO Center= -2.3D-18,  5.8D-14, -5.4D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     45      1.888711  2 C  dyz               48      1.473168  3 H  s          
@@ -3126,18 +3122,18 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     39      0.317441  2 C  py                 8     -0.262179  1 O  py         
     47     -0.251135  3 H  s                 50      0.251135  4 H  s          
 
- Vector   35  Occ=0.000000D+00  E= 2.217412D+00
-              MO Center=  5.7D-16,  2.9D-15, -5.5D-01, r^2= 1.2D+00
+ Vector   35  Occ=0.000000D+00  E= 2.217454D+00
+              MO Center=  1.2D-15,  5.6D-16, -5.5D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     33      2.442230  2 C  s                 14     -1.684223  1 O  s          
-    36      1.468284  2 C  pz                46      1.175852  2 C  dzz        
-    10     -0.907435  1 O  s                 41     -0.786113  2 C  dxx        
+    36      1.468285  2 C  pz                46      1.175852  2 C  dzz        
+    10     -0.907436  1 O  s                 41     -0.786113  2 C  dxx        
     17      0.740261  1 O  pz                44     -0.691732  2 C  dyy        
      9      0.677440  1 O  pz                37      0.511814  2 C  s          
 
- Vector   36  Occ=0.000000D+00  E= 2.645371D+00
-              MO Center=  4.3D-16, -8.8D-16, -1.0D+00, r^2= 1.9D+00
+ Vector   36  Occ=0.000000D+00  E= 2.645418D+00
+              MO Center= -4.0D-16, -8.0D-14, -1.0D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     48      1.543937  3 H  s                 51      1.543937  4 H  s          
@@ -3146,8 +3142,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     37      0.731390  2 C  s                 32      0.725427  2 C  pz         
     28     -0.486958  2 C  pz                14      0.476047  1 O  s          
 
- Vector   37  Occ=0.000000D+00  E= 2.710826D+00
-              MO Center= -6.7D-18, -4.7D-15, -7.6D-01, r^2= 1.8D+00
+ Vector   37  Occ=0.000000D+00  E= 2.710854D+00
+              MO Center=  2.1D-17,  8.3D-14, -7.6D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     49     -1.360369  3 H  s                 52      1.360369  4 H  s          
@@ -3156,8 +3152,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     50      0.854548  4 H  s                 27      0.714728  2 C  py         
     35      0.595281  2 C  py                39      0.549501  2 C  py         
 
- Vector   38  Occ=0.000000D+00  E= 2.987669D+00
-              MO Center=  1.1D-14,  1.2D-16, -4.6D-01, r^2= 9.4D-01
+ Vector   38  Occ=0.000000D+00  E= 2.987733D+00
+              MO Center=  1.3D-14,  3.7D-16, -4.6D-01, r^2= 9.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     30      1.427383  2 C  px                26     -1.279313  2 C  px         
@@ -3166,8 +3162,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     15      0.103975  1 O  px                11      0.057208  1 O  px         
      7     -0.045548  1 O  px         
 
- Vector   39  Occ=0.000000D+00  E= 3.209392D+00
-              MO Center= -3.3D-15, -8.2D-16,  4.3D-01, r^2= 7.8D-01
+ Vector   39  Occ=0.000000D+00  E= 3.209316D+00
+              MO Center= -1.9D-15, -8.2D-16,  4.3D-01, r^2= 7.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     33      1.413824  2 C  s                 21     -0.815394  1 O  dyy        
@@ -3176,14 +3172,14 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     46     -0.401770  2 C  dzz               44     -0.381432  2 C  dyy        
     32      0.367798  2 C  pz                28     -0.300892  2 C  pz         
 
- Vector   40  Occ=0.000000D+00  E= 3.211966D+00
-              MO Center=  1.1D-15, -6.5D-17,  6.5D-01, r^2= 4.2D-01
+ Vector   40  Occ=0.000000D+00  E= 3.211860D+00
+              MO Center=  5.2D-16,  6.6D-17,  6.5D-01, r^2= 4.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      1.734609  1 O  dxy               42     -0.283038  2 C  dxy        
 
- Vector   41  Occ=0.000000D+00  E= 3.381283D+00
-              MO Center= -4.4D-15, -3.9D-15, -5.2D-01, r^2= 1.2D+00
+ Vector   41  Occ=0.000000D+00  E= 3.381328D+00
+              MO Center= -1.0D-14, -9.6D-15, -5.2D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     33      3.156150  2 C  s                 44     -1.588742  2 C  dyy        
@@ -3192,18 +3188,18 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     17      0.675951  1 O  pz                25     -0.544828  2 C  s          
     47      0.498294  3 H  s                 50      0.498294  4 H  s          
 
- Vector   42  Occ=0.000000D+00  E= 3.485137D+00
-              MO Center= -5.3D-16,  8.7D-15, -6.9D-01, r^2= 9.6D-01
+ Vector   42  Occ=0.000000D+00  E= 3.485190D+00
+              MO Center= -6.8D-16,  8.7D-15, -6.9D-01, r^2= 9.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.585353  2 C  py                35     -1.314238  2 C  py         
-    27     -1.175022  2 C  py                47     -0.745633  3 H  s          
+    31      1.585353  2 C  py                35     -1.314239  2 C  py         
+    27     -1.175021  2 C  py                47     -0.745633  3 H  s          
     50      0.745633  4 H  s                 48      0.577519  3 H  s          
     51     -0.577519  4 H  s                 45     -0.560175  2 C  dyz        
     49      0.339510  3 H  s                 52     -0.339510  4 H  s          
 
  Vector   43  Occ=0.000000D+00  E= 3.662212D+00
-              MO Center=  1.2D-14,  1.2D-15, -9.9D-02, r^2= 8.0D-01
+              MO Center= -9.7D-16, -5.2D-15, -9.9D-02, r^2= 8.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     32      1.933871  2 C  pz                14      1.334494  1 O  s          
@@ -3212,8 +3208,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      9      0.706828  1 O  pz                29     -0.684214  2 C  s          
     41      0.580267  2 C  dxx               17     -0.529466  1 O  pz         
 
- Vector   44  Occ=0.000000D+00  E= 3.721222D+00
-              MO Center= -1.7D-14, -1.2D-16,  4.9D-01, r^2= 7.1D-01
+ Vector   44  Occ=0.000000D+00  E= 3.721154D+00
+              MO Center=  8.3D-17, -4.9D-17,  4.9D-01, r^2= 7.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     20      1.831558  1 O  dxz               43      0.934237  2 C  dxz        
@@ -3221,8 +3217,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     26     -0.406393  2 C  px                15      0.164004  1 O  px         
     34     -0.161052  2 C  px         
 
- Vector   45  Occ=0.000000D+00  E= 3.772185D+00
-              MO Center= -1.0D-16, -4.0D-15,  4.0D-01, r^2= 9.2D-01
+ Vector   45  Occ=0.000000D+00  E= 3.772102D+00
+              MO Center=  4.4D-17,  1.1D-14,  4.0D-01, r^2= 9.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     22      1.826567  1 O  dyz               45      1.179084  2 C  dyz        
@@ -3231,8 +3227,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     49      0.319035  3 H  s                 52     -0.319035  4 H  s          
     48     -0.315355  3 H  s                 51      0.315355  4 H  s          
 
- Vector   46  Occ=0.000000D+00  E= 4.194843D+00
-              MO Center= -8.3D-16,  1.2D-15,  5.8D-01, r^2= 9.1D-01
+ Vector   46  Occ=0.000000D+00  E= 4.194756D+00
+              MO Center= -5.1D-16, -1.3D-15,  5.8D-01, r^2= 9.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     10      2.578241  1 O  s                 32     -2.011660  2 C  pz         
@@ -3241,8 +3237,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     21     -0.639342  1 O  dyy               29     -0.607806  2 C  s          
     18     -0.591035  1 O  dxx               36     -0.452290  2 C  pz         
 
- Vector   47  Occ=0.000000D+00  E= 5.534152D+00
-              MO Center=  8.3D-16,  3.2D-17,  6.6D-01, r^2= 5.5D-01
+ Vector   47  Occ=0.000000D+00  E= 5.534060D+00
+              MO Center=  3.6D-15, -1.1D-16,  6.6D-01, r^2= 5.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      7      1.528577  1 O  px                 3     -1.289855  1 O  px         
@@ -3251,8 +3247,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     34      0.111945  2 C  px                30     -0.060451  2 C  px         
     20     -0.052238  1 O  dxz               26      0.034033  2 C  px         
 
- Vector   48  Occ=0.000000D+00  E= 5.576850D+00
-              MO Center=  4.5D-17, -7.8D-15,  6.5D-01, r^2= 5.6D-01
+ Vector   48  Occ=0.000000D+00  E= 5.576734D+00
+              MO Center=  3.3D-16, -5.5D-15,  6.5D-01, r^2= 5.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      8      1.556598  1 O  py                 4     -1.288861  1 O  py         
@@ -3261,28 +3257,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     39     -0.170048  2 C  py                48     -0.132858  3 H  s          
     51      0.132858  4 H  s                 22     -0.071404  1 O  dyz        
 
- Vector   49  Occ=0.000000D+00  E= 6.118581D+00
-              MO Center= -1.1D-15,  1.6D-15,  7.7D-01, r^2= 6.1D-01
+ Vector   49  Occ=0.000000D+00  E= 6.118466D+00
+              MO Center= -6.9D-16,  3.9D-15,  7.7D-01, r^2= 6.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.916706  1 O  pz                10     -1.883499  1 O  s          
+     9      1.916705  1 O  pz                10     -1.883499  1 O  s          
     14      1.377522  1 O  s                  5     -1.188176  1 O  pz         
-    32      1.137696  2 C  pz                 6     -1.024057  1 O  s          
+    32      1.137695  2 C  pz                 6     -1.024058  1 O  s          
     46      0.894851  2 C  dzz               21      0.783644  1 O  dyy        
     18      0.768869  1 O  dxx               37     -0.514551  2 C  s          
 
- Vector   50  Occ=0.000000D+00  E= 6.947317D+00
-              MO Center=  1.3D-15,  5.5D-15,  4.1D-01, r^2= 5.0D-01
+ Vector   50  Occ=0.000000D+00  E= 6.947248D+00
+              MO Center= -3.2D-15,  1.3D-15,  4.1D-01, r^2= 5.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      2.234325  1 O  s                 23     -1.888903  1 O  dzz        
     18     -1.368122  1 O  dxx               21     -1.355457  1 O  dyy        
-     9      1.183659  1 O  pz                32      0.995654  2 C  pz         
-    10      0.935320  1 O  s                 46      0.851750  2 C  dzz        
+     9      1.183660  1 O  pz                32      0.995654  2 C  pz         
+    10      0.935320  1 O  s                 46      0.851751  2 C  dzz        
      2     -0.643934  1 O  s                  5     -0.554491  1 O  pz         
 
- Vector   51  Occ=0.000000D+00  E= 2.754956D+01
-              MO Center= -3.4D-17, -1.7D-16, -5.2D-01, r^2= 1.5D-01
+ Vector   51  Occ=0.000000D+00  E= 2.754961D+01
+              MO Center=  5.9D-18,  1.5D-16, -5.2D-01, r^2= 1.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     25      2.567974  2 C  s                 24     -2.114633  2 C  s          
@@ -3291,8 +3287,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     41      0.637774  2 C  dxx               14      0.597942  1 O  s          
     17     -0.257591  1 O  pz                37     -0.173931  2 C  s          
 
- Vector   52  Occ=0.000000D+00  E= 5.703934D+01
-              MO Center=  2.6D-18,  4.0D-17,  6.7D-01, r^2= 6.9D-02
+ Vector   52  Occ=0.000000D+00  E= 5.703923D+01
+              MO Center= -7.1D-18,  1.5D-18,  6.7D-01, r^2= 6.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      2.713438  1 O  s                  1     -2.323555  1 O  s          
@@ -3320,18 +3316,15 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      0   0 0 0     -0.000000     -8.000000     -8.000000     16.000000
 
      1   1 0 0      0.000000      0.000000      0.000000      0.000000
-     1   0 1 0      0.000000      0.000000      0.000000      0.000000
-     1   0 0 1     -1.580467     -0.790231     -0.790231     -0.000004
+     1   0 1 0     -0.000000     -0.000000     -0.000000      0.000000
+     1   0 0 1     -1.580467     -0.790232     -0.790232     -0.000004
 
      2   2 0 0     -8.677774     -4.338887     -4.338887      0.000000
-     2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
-     2   1 0 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   1 1 0      0.000000      0.000000      0.000000      0.000000
+     2   1 0 1      0.000000      0.000000      0.000000      0.000000
      2   0 2 0     -8.354997     -7.313003     -7.313003      6.271009
-     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
-     2   0 0 2     -8.997820    -18.408078    -18.408078     27.818335
-
-
- Parallel integral file used      10 records with       0 large values
+     2   0 1 1      0.000000      0.000000      0.000000      0.000000
+     2   0 0 2     -8.997820    -18.408077    -18.408077     27.818335
 
                                 NWChem TDDFT Module
                                 -------------------
@@ -3371,12 +3364,14 @@ File balance: exchanges=     0  moved=     0  time=   0.0
       Symmetry restriction : off
                  Algorithm : Incore multiple tensor contraction
         Davidson threshold :  0.10D-03
+ in cosmo_initialize ...
+ calling solv_data for solv:h2o     
 
  solvent parameters
  solvname_short: h2o     
  solvname_long:  water                              
  dielec:       78.4000
- dielecinf:     1.8000
+ dielecinf:     1.7769
  aqueous SMD model solvent descriptors
  dielec:       78.4000
  sola:          0.8200
@@ -3400,14 +3395,17 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  number of -cosmo- surface points =      276
  molecular surface =     53.589 angstrom**2
  molecular volume  =     28.564 angstrom**3
+ nat:                     4
+ ixmem:                  1008
+ calling mnsol_interface()
  G(SMD-CDS) energy (kcal/mol)  =     4.106
  SMD-CDS SASA (angstrom**2)    =    74.096
 
 
             Memory Information
             ------------------
-          Available GA space size is         104854068 doubles
-          Available MA space size is          26209740 doubles
+          Available GA space size is         157282868 doubles
+          Available MA space size is          52424140 doubles
           Length of a trial vector is          352
           Estimated peak GA usage is           6563952 doubles
           Estimated peak MA usage is             51000 doubles
@@ -3416,16 +3414,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 --------------------------------------------------------
   No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
 --------------------------------------------------------
-    1    1    8    9 a        -0.444     0.078    14.198
-    2    1    8   10 a        -0.444     0.078    14.207
-    3    1    8   11 a        -0.444     0.097    14.725
-    4    1    8   12 a        -0.444     0.099    14.788
-    5    1    8   13 a        -0.444     0.156    16.316
-    6    1    7    9 a        -0.552     0.078    17.144
-    7    1    7   10 a        -0.552     0.078    17.152
-    8    1    7   11 a        -0.552     0.097    17.671
-    9    1    7   12 a        -0.552     0.099    17.734
-   10    1    8   14 a        -0.444     0.256    19.035
+    1    1    8    9 a        -0.444     0.078    14.202
+    2    1    8   10 a        -0.444     0.078    14.209
+    3    1    8   11 a        -0.444     0.097    14.727
+    4    1    8   12 a        -0.444     0.099    14.789
+    5    1    8   13 a        -0.444     0.156    16.318
+    6    1    7    9 a        -0.552     0.078    17.147
+    7    1    7   10 a        -0.552     0.078    17.154
+    8    1    7   11 a        -0.552     0.097    17.673
+    9    1    7   12 a        -0.552     0.099    17.735
+   10    1    8   14 a        -0.444     0.255    19.034
 --------------------------------------------------------
 
   Entering Davidson iterations
@@ -3433,211 +3431,212 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
   Iter   NTrls   NConv    DeltaV     DeltaE      Time   
   ----  ------  ------  ---------  ---------  --------- 
-    1     10       0     0.20E+00   0.10+100        2.0
-    2     20       0     0.10E+00   0.37E-01        2.4
-    3     30       0     0.35E-01   0.23E-01        2.2
-    4     40       0     0.23E+00   0.48E-01        2.2
-    5     50       0     0.55E-01   0.27E-01        2.8
-    6     60       3     0.14E-01   0.16E-02        3.7
-    7     67       5     0.33E-02   0.66E-04        2.6
-    8     72       9     0.61E-03   0.25E-05        1.9
-    9     73      10     0.94E-04   0.78E-07        1.7
+    1     10       0     0.20E+00   0.10+100        1.8
+    2     20       0     0.10E+00   0.37E-01        1.9
+    3     30       0     0.36E-01   0.23E-01        1.6
+    4     40       0     0.23E+00   0.48E-01        1.7
+    5     50       0     0.55E-01   0.28E-01        1.7
+    6     60       3     0.14E-01   0.16E-02        1.7
+    7     67       5     0.33E-02   0.66E-04        1.2
+    8     72       9     0.61E-03   0.25E-05        1.1
+    9     73      10     0.95E-04   0.78E-07        0.9
   ----  ------  ------  ---------  ---------  --------- 
   Convergence criterion met
 
-  Ground state a        -113.903126957540 a.u.
+  Ground state a        -113.903177321783 a.u.
 
   ----------------------------------------------------------------------------
-  Root   1 singlet a              0.177063477 a.u.                4.8181 eV 
+  Root   1 singlet a              0.177174239 a.u.                4.8212 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY -0.67163  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ -0.00000  ZZ -0.00000
+     Transition Moments    X -0.00000   Y -0.00000   Z  0.00000
+     Transition Moments   XX -0.00000  XY  0.67157  XZ -0.00000
+     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
      Dipole Oscillator Strength                    0.0000000000
-     Electric Quadrupole                           0.0000000133
-     Magnetic Dipole                               0.0000022139
-     Total Oscillator Strength                     0.0000022272
+     Electric Quadrupole                           0.0000000134
+     Magnetic Dipole                               0.0000022153
+     Total Oscillator Strength                     0.0000022286
 
-     Occ.    5  a   ---  Virt.    9  a       -0.05376
-     Occ.    8  a   ---  Virt.    9  a       -0.75173
-     Occ.    8  a   ---  Virt.   13  a       -0.60586
-     Occ.    8  a   ---  Virt.   17  a       -0.21805
-     Occ.    8  a   ---  Virt.   23  a        0.08835
-     Occ.    8  a   ---  Virt.   28  a       -0.05499
+     Occ.    5  a   ---  Virt.    9  a        0.05378
+     Occ.    8  a   ---  Virt.    9  a        0.75165
+     Occ.    8  a   ---  Virt.   13  a        0.60593
+     Occ.    8  a   ---  Virt.   17  a        0.21810
+     Occ.    8  a   ---  Virt.   23  a       -0.08835
+     Occ.    8  a   ---  Virt.   28  a        0.05500
   ----------------------------------------------------------------------------
-  Root   2 singlet a              0.322241149 a.u.                8.7686 eV 
+  Root   2 singlet a              0.322310951 a.u.                8.7705 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.06121   Z -0.00000
-     Transition Moments   XX -0.00000  XY  0.00000  XZ  0.00000
-     Transition Moments   YY -0.00000  YZ -1.50633  ZZ  0.00000
-     Dipole Oscillator Strength                    0.0008049133
-     Electric Quadrupole                           0.0000004043
-     Magnetic Dipole                               0.0000018696
-     Total Oscillator Strength                     0.0008071872
+     Transition Moments    X  0.00000   Y -0.06114   Z  0.00000
+     Transition Moments   XX -0.00000  XY  0.00000  XZ -0.00000
+     Transition Moments   YY -0.00000  YZ  1.50628  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0008033244
+     Electric Quadrupole                           0.0000004045
+     Magnetic Dipole                               0.0000018705
+     Total Oscillator Strength                     0.0008055995
 
-     Occ.    5  a   ---  Virt.   11  a       -0.06238
-     Occ.    8  a   ---  Virt.   10  a        0.92021
-     Occ.    8  a   ---  Virt.   11  a       -0.28670
-     Occ.    8  a   ---  Virt.   15  a        0.09305
-     Occ.    8  a   ---  Virt.   19  a        0.21989
+     Occ.    5  a   ---  Virt.   11  a        0.06238
+     Occ.    8  a   ---  Virt.   10  a       -0.92017
+     Occ.    8  a   ---  Virt.   11  a        0.28676
+     Occ.    8  a   ---  Virt.   15  a       -0.09303
+     Occ.    8  a   ---  Virt.   19  a       -0.21998
   ----------------------------------------------------------------------------
-  Root   3 singlet a              0.358903868 a.u.                9.7663 eV 
+  Root   3 singlet a              0.358974911 a.u.                9.7682 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.59161   Z -0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ -0.00000
-     Transition Moments   YY  0.00000  YZ -1.18337  ZZ -0.00000
-     Dipole Oscillator Strength                    0.0837457989
-     Electric Quadrupole                           0.0000003447
-     Magnetic Dipole                               0.0000001788
-     Total Oscillator Strength                     0.0837463224
+     Transition Moments    X -0.00000   Y  0.59166   Z -0.00000
+     Transition Moments   XX  0.00000  XY -0.00000  XZ  0.00000
+     Transition Moments   YY  0.00000  YZ -1.18343  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0837755302
+     Electric Quadrupole                           0.0000003450
+     Magnetic Dipole                               0.0000001787
+     Total Oscillator Strength                     0.0837760539
 
-     Occ.    5  a   ---  Virt.   10  a       -0.09390
+     Occ.    5  a   ---  Virt.   10  a       -0.09392
      Occ.    5  a   ---  Virt.   11  a       -0.05598
-     Occ.    8  a   ---  Virt.   10  a        0.28925
-     Occ.    8  a   ---  Virt.   11  a        0.91644
-     Occ.    8  a   ---  Virt.   14  a       -0.08075
+     Occ.    8  a   ---  Virt.   10  a        0.28933
+     Occ.    8  a   ---  Virt.   11  a        0.91641
+     Occ.    8  a   ---  Virt.   14  a       -0.08082
      Occ.    8  a   ---  Virt.   15  a        0.16244
-     Occ.    8  a   ---  Virt.   19  a       -0.10579
-     Occ.    8  a   ---  Virt.   20  a        0.11405
+     Occ.    8  a   ---  Virt.   19  a       -0.10582
+     Occ.    8  a   ---  Virt.   20  a        0.11403
   ----------------------------------------------------------------------------
-  Root   4 singlet a              0.360931692 a.u.                9.8215 eV 
+  Root   4 singlet a              0.360992767 a.u.                9.8231 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X -0.00000   Y -0.00000   Z -0.98951
-     Transition Moments   XX  0.53149  XY -0.00000  XZ  0.00000
-     Transition Moments   YY  0.71910  YZ  0.00000  ZZ -0.10027
-     Dipole Oscillator Strength                    0.2355977278
+     Transition Moments    X -0.00000   Y  0.00000   Z  0.98890
+     Transition Moments   XX -0.53081  XY -0.00000  XZ  0.00000
+     Transition Moments   YY -0.71956  YZ -0.00000  ZZ  0.09948
+     Dipole Oscillator Strength                    0.2353488124
      Electric Quadrupole                           0.0000000461
      Magnetic Dipole                               0.0000000000
-     Total Oscillator Strength                     0.2355977740
+     Total Oscillator Strength                     0.2353488585
 
-     Occ.    4  a   ---  Virt.   10  a       -0.05590
-     Occ.    5  a   ---  Virt.   16  a        0.08384
-     Occ.    7  a   ---  Virt.    9  a       -0.44954
-     Occ.    7  a   ---  Virt.   13  a       -0.33331
-     Occ.    7  a   ---  Virt.   17  a       -0.08249
-     Occ.    8  a   ---  Virt.   12  a        0.77043
-     Occ.    8  a   ---  Virt.   16  a        0.18829
-     Occ.    8  a   ---  Virt.   18  a        0.13769
-     Occ.    8  a   ---  Virt.   22  a        0.08463
+     Occ.    4  a   ---  Virt.   10  a        0.05588
+     Occ.    5  a   ---  Virt.   16  a       -0.08383
+     Occ.    7  a   ---  Virt.    9  a        0.44877
+     Occ.    7  a   ---  Virt.   13  a        0.33292
+     Occ.    7  a   ---  Virt.   17  a        0.08241
+     Occ.    8  a   ---  Virt.   12  a       -0.77106
+     Occ.    8  a   ---  Virt.   16  a       -0.18827
+     Occ.    8  a   ---  Virt.   18  a       -0.13788
+     Occ.    8  a   ---  Virt.   22  a       -0.08455
   ----------------------------------------------------------------------------
-  Root   5 singlet a              0.378094713 a.u.               10.2885 eV 
+  Root   5 singlet a              0.378213888 a.u.               10.2917 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X -0.01229   Y  0.00000   Z  0.00000
-     Transition Moments   XX -0.00000  XY  0.00000  XZ  1.11935
-     Transition Moments   YY  0.00000  YZ -0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                    0.0000380476
-     Electric Quadrupole                           0.0000003606
-     Magnetic Dipole                               0.0000073797
-     Total Oscillator Strength                     0.0000457879
+     Transition Moments    X -0.01226   Y -0.00000   Z -0.00000
+     Transition Moments   XX -0.00000  XY  0.00000  XZ  1.11932
+     Transition Moments   YY -0.00000  YZ  0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0000378723
+     Electric Quadrupole                           0.0000003610
+     Magnetic Dipole                               0.0000073820
+     Total Oscillator Strength                     0.0000456153
 
      Occ.    3  a   ---  Virt.    9  a       -0.05254
-     Occ.    3  a   ---  Virt.   13  a       -0.06045
-     Occ.    6  a   ---  Virt.    9  a        0.72998
-     Occ.    6  a   ---  Virt.   13  a        0.62093
-     Occ.    6  a   ---  Virt.   17  a        0.22912
+     Occ.    3  a   ---  Virt.   13  a       -0.06046
+     Occ.    6  a   ---  Virt.    9  a        0.72991
+     Occ.    6  a   ---  Virt.   13  a        0.62099
+     Occ.    6  a   ---  Virt.   17  a        0.22917
      Occ.    6  a   ---  Virt.   23  a       -0.11278
-     Occ.    6  a   ---  Virt.   28  a        0.06205
+     Occ.    6  a   ---  Virt.   28  a        0.06206
   ----------------------------------------------------------------------------
-  Root   6 singlet a              0.378391284 a.u.               10.2966 eV 
+  Root   6 singlet a              0.378492119 a.u.               10.2993 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z -0.00000
-     Transition Moments   XX  0.00000  XY -0.00891  XZ -0.00000
-     Transition Moments   YY -0.00000  YZ -0.00000  ZZ -0.00000
+     Transition Moments    X  0.00000   Y -0.00000   Z -0.00000
+     Transition Moments   XX  0.00000  XY  0.00869  XZ -0.00000
+     Transition Moments   YY -0.00000  YZ  0.00000  ZZ -0.00000
      Dipole Oscillator Strength                    0.0000000000
      Electric Quadrupole                           0.0000000000
-     Magnetic Dipole                               0.0000001145
-     Total Oscillator Strength                     0.0000001145
+     Magnetic Dipole                               0.0000001146
+     Total Oscillator Strength                     0.0000001146
 
-     Occ.    5  a   ---  Virt.    9  a       -0.09148
-     Occ.    5  a   ---  Virt.   13  a       -0.09989
-     Occ.    5  a   ---  Virt.   17  a       -0.07811
-     Occ.    8  a   ---  Virt.    9  a       -0.58030
-     Occ.    8  a   ---  Virt.   13  a        0.77928
-     Occ.    8  a   ---  Virt.   17  a       -0.14062
-     Occ.    8  a   ---  Virt.   23  a       -0.09789
+     Occ.    5  a   ---  Virt.    9  a        0.09167
+     Occ.    5  a   ---  Virt.   13  a        0.10006
+     Occ.    5  a   ---  Virt.   17  a        0.07819
+     Occ.    8  a   ---  Virt.    9  a        0.58029
+     Occ.    8  a   ---  Virt.   13  a       -0.77921
+     Occ.    8  a   ---  Virt.   17  a        0.14079
+     Occ.    8  a   ---  Virt.   23  a        0.09786
   ----------------------------------------------------------------------------
-  Root   7 singlet a              0.380595245 a.u.               10.3565 eV 
+  Root   7 singlet a              0.380674323 a.u.               10.3587 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X -0.00000   Y -0.00000   Z -0.52882
-     Transition Moments   XX  0.48948  XY  0.00000  XZ  0.00000
-     Transition Moments   YY -0.64803  YZ  0.00000  ZZ -0.91958
-     Dipole Oscillator Strength                    0.0709546446
-     Electric Quadrupole                           0.0000001641
+     Transition Moments    X  0.00000   Y  0.00000   Z -0.52988
+     Transition Moments   XX  0.48982  XY -0.00000  XZ -0.00000
+     Transition Moments   YY -0.64749  YZ -0.00000  ZZ -0.91996
+     Dipole Oscillator Strength                    0.0712558769
+     Electric Quadrupole                           0.0000001643
      Magnetic Dipole                               0.0000000000
-     Total Oscillator Strength                     0.0709548087
+     Total Oscillator Strength                     0.0712560412
 
-     Occ.    6  a   ---  Virt.   20  a        0.07465
-     Occ.    6  a   ---  Virt.   24  a       -0.05196
-     Occ.    6  a   ---  Virt.   26  a        0.05261
-     Occ.    6  a   ---  Virt.   27  a        0.05066
-     Occ.    7  a   ---  Virt.    9  a       -0.63343
-     Occ.    7  a   ---  Virt.   13  a       -0.39796
-     Occ.    7  a   ---  Virt.   17  a       -0.09817
-     Occ.    8  a   ---  Virt.   12  a       -0.59217
-     Occ.    8  a   ---  Virt.   16  a        0.12037
-     Occ.    8  a   ---  Virt.   18  a       -0.15762
-     Occ.    8  a   ---  Virt.   22  a        0.08097
+     Occ.    6  a   ---  Virt.   20  a        0.07469
+     Occ.    6  a   ---  Virt.   24  a       -0.05199
+     Occ.    6  a   ---  Virt.   26  a        0.05265
+     Occ.    6  a   ---  Virt.   27  a        0.05069
+     Occ.    7  a   ---  Virt.    9  a       -0.63381
+     Occ.    7  a   ---  Virt.   13  a       -0.39843
+     Occ.    7  a   ---  Virt.   17  a       -0.09830
+     Occ.    8  a   ---  Virt.   12  a       -0.59134
+     Occ.    8  a   ---  Virt.   16  a        0.12069
+     Occ.    8  a   ---  Virt.   18  a       -0.15748
+     Occ.    8  a   ---  Virt.   22  a        0.08107
   ----------------------------------------------------------------------------
-  Root   8 singlet a              0.413255647 a.u.               11.2453 eV 
+  Root   8 singlet a              0.413327992 a.u.               11.2472 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z -0.00000
-     Transition Moments   XX -0.00000  XY  0.73477  XZ -0.00000
-     Transition Moments   YY  0.00000  YZ -0.00000  ZZ  0.00000
+     Transition Moments    X  0.00000   Y -0.00000   Z -0.00000
+     Transition Moments   XX -0.00000  XY -0.73478  XZ  0.00000
+     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
      Dipole Oscillator Strength                    0.0000000000
-     Electric Quadrupole                           0.0000002029
-     Magnetic Dipole                               0.0000013767
-     Total Oscillator Strength                     0.0000015796
+     Electric Quadrupole                           0.0000002030
+     Magnetic Dipole                               0.0000013769
+     Total Oscillator Strength                     0.0000015800
 
-     Occ.    5  a   ---  Virt.    9  a       -0.71417
-     Occ.    5  a   ---  Virt.   13  a       -0.60737
-     Occ.    5  a   ---  Virt.   17  a       -0.18548
-     Occ.    5  a   ---  Virt.   23  a        0.10653
-     Occ.    8  a   ---  Virt.    9  a        0.19980
-     Occ.    8  a   ---  Virt.   13  a       -0.06617
-     Occ.    8  a   ---  Virt.   17  a       -0.15670
+     Occ.    5  a   ---  Virt.    9  a        0.71406
+     Occ.    5  a   ---  Virt.   13  a        0.60741
+     Occ.    5  a   ---  Virt.   17  a        0.18550
+     Occ.    5  a   ---  Virt.   23  a       -0.10652
+     Occ.    8  a   ---  Virt.    9  a       -0.20002
+     Occ.    8  a   ---  Virt.   13  a        0.06638
+     Occ.    8  a   ---  Virt.   17  a        0.15667
   ----------------------------------------------------------------------------
-  Root   9 singlet a              0.428020584 a.u.               11.6470 eV 
+  Root   9 singlet a              0.428075893 a.u.               11.6485 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X -0.62294   Y -0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ -0.46325
-     Transition Moments   YY -0.00000  YZ -0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                    0.1107316023
-     Electric Quadrupole                           0.0000000896
+     Transition Moments    X  0.62299   Y  0.00000   Z -0.00000
+     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.46331
+     Transition Moments   YY  0.00000  YZ -0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.1107606070
+     Electric Quadrupole                           0.0000000897
      Magnetic Dipole                               0.0000000174
-     Total Oscillator Strength                     0.1107317094
+     Total Oscillator Strength                     0.1107607141
 
-     Occ.    7  a   ---  Virt.   10  a        0.89161
-     Occ.    7  a   ---  Virt.   11  a       -0.38171
-     Occ.    7  a   ---  Virt.   15  a        0.05530
-     Occ.    7  a   ---  Virt.   19  a        0.23094
+     Occ.    7  a   ---  Virt.   10  a       -0.89157
+     Occ.    7  a   ---  Virt.   11  a        0.38174
+     Occ.    7  a   ---  Virt.   15  a       -0.05529
+     Occ.    7  a   ---  Virt.   19  a       -0.23103
   ----------------------------------------------------------------------------
-  Root  10 singlet a              0.466069835 a.u.               12.6824 eV 
+  Root  10 singlet a              0.466060784 a.u.               12.6822 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X -0.00000   Y  0.32670   Z -0.00000
-     Transition Moments   XX  0.00000  XY -0.00000  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  0.21128  ZZ -0.00000
-     Dipole Oscillator Strength                    0.0331636205
-     Electric Quadrupole                           0.0000000241
-     Magnetic Dipole                               0.0000033925
-     Total Oscillator Strength                     0.0331670370
+     Transition Moments    X -0.00000   Y  0.32639   Z  0.00000
+     Transition Moments   XX -0.00000  XY -0.00000  XZ  0.00000
+     Transition Moments   YY  0.00000  YZ  0.21195  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0330991781
+     Electric Quadrupole                           0.0000000242
+     Magnetic Dipole                               0.0000033900
+     Total Oscillator Strength                     0.0331025923
 
-     Occ.    5  a   ---  Virt.   10  a       -0.08400
-     Occ.    5  a   ---  Virt.   11  a        0.11088
-     Occ.    5  a   ---  Virt.   14  a       -0.09325
-     Occ.    8  a   ---  Virt.   10  a       -0.07881
-     Occ.    8  a   ---  Virt.   14  a       -0.96104
-     Occ.    8  a   ---  Virt.   19  a        0.08936
-     Occ.    8  a   ---  Virt.   20  a       -0.13580
-     Occ.    8  a   ---  Virt.   27  a       -0.05490
+     Occ.    5  a   ---  Virt.   10  a       -0.08394
+     Occ.    5  a   ---  Virt.   11  a        0.11087
+     Occ.    5  a   ---  Virt.   14  a       -0.09328
+     Occ.    8  a   ---  Virt.   10  a       -0.07883
+     Occ.    8  a   ---  Virt.   14  a       -0.96107
+     Occ.    8  a   ---  Virt.   19  a        0.08933
+     Occ.    8  a   ---  Virt.   20  a       -0.13570
+     Occ.    8  a   ---  Virt.   27  a       -0.05489
 
               Target root =      1
           Target symmetry = none
-      Ground state energy =   -113.903126957540
-        Excitation energy =      0.177063476613
-     Excited state energy =   -113.726063480927
+      Ground state energy =   -113.903177321783
+        Excitation energy =      0.177174238813
+     Excited state energy =   -113.726003082970
 
-  stored tddft:energy   -113.72606348092739     
- fn_civecs: ./H2COWat_VEMExc_CISHF.civecs_singlet                                                                                                                                                                                                                          
+  stored tddft:energy   -113.72600308296992     
+ fn_civecs: ./H2COWat_VEMExc_CISHF.civecs_singlet                                                                                                                                                                                                                           
+  open iostat                     0
 
   CI vectors are stored in ./H2COWat_VEMExc_CISHF.civecs_si
 
@@ -3647,12 +3646,14 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
  ./H2COWat_VEMExc_CISHF.civecs_singlet                                                                                                                                                                                                                          
+ in cosmo_initialize ...
+ calling solv_data for solv:h2o     
 
  solvent parameters
  solvname_short: h2o     
  solvname_long:  water                              
  dielec:       78.4000
- dielecinf:     1.8000
+ dielecinf:     1.7769
  aqueous SMD model solvent descriptors
  dielec:       78.4000
  sola:          0.8200
@@ -3676,6 +3677,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  number of -cosmo- surface points =      276
  molecular surface =     53.589 angstrom**2
  molecular volume  =     28.564 angstrom**3
+ nat:                     4
+ ixmem:                  1008
+ calling mnsol_interface()
  G(SMD-CDS) energy (kcal/mol)  =     4.106
  SMD-CDS SASA (angstrom**2)    =    74.096
 
@@ -3683,10 +3687,10 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  Number of Singlet roots   1
  Singlet roots    1
 
- Start at time  cpu:      107.8s  wall:      107.8s
+ Start at time  cpu:       74.5s  wall:       74.5s
 
  nroot:                     1
-TDDFT Energy Check(  1) =       0.17706347661277
+TDDFT Energy Check(  1) =       0.17717423881306
 
 
 Iterative solution of linear equations
@@ -3695,19 +3699,19 @@ Iterative solution of linear equations
   Maximum subspace       40
         Iterations      250
        Convergence  1.0D-05
-        Start time    114.2
+        Start time     78.0
 
 
    iter   nsub   residual    time
    ----  ------  --------  ---------
-     1      1    1.22D-01     115.8
-     2      2    2.65D-02     117.3
-     3      3    5.46D-03     118.8
-     4      4    1.37D-03     120.3
-     5      5    4.09D-04     121.8
-     6      6    8.45D-05     123.2
-     7      7    1.55D-05     124.7
-     8      8    1.66D-06     126.3
+     1      1    1.22D-01      78.9
+     2      2    2.65D-02      79.8
+     3      3    5.46D-03      80.7
+     4      4    1.37D-03      81.6
+     5      5    4.09D-04      82.6
+     6      6    8.45D-05      83.6
+     7      7    1.55D-05      84.6
+     8      8    1.66D-06      85.5
 
      Multipole analysis of the density
      ---------------------------------
@@ -3716,16 +3720,16 @@ Iterative solution of linear equations
      -   - - -        -----
      0   0 0 0     -0.000000
 
-     1   1 0 0      0.000000
-     1   0 1 0      0.000000
-     1   0 0 1     -1.037841
+     1   1 0 0     -0.000000
+     1   0 1 0     -0.000000
+     1   0 0 1     -1.037857
 
-     2   2 0 0    -10.602769
-     2   1 1 0     -0.000000
-     2   1 0 1     -0.000000
-     2   0 2 0     -7.394442
+     2   2 0 0    -10.601983
+     2   1 1 0      0.000000
+     2   1 0 1      0.000000
+     2   0 2 0     -7.394279
      2   0 1 1     -0.000000
-     2   0 0 2     -8.720460
+     2   0 0 2     -8.720154
 
 
      No. of electrons (tr(P*S)):     0.1600000E+02
@@ -3739,22 +3743,22 @@ Iterative solution of linear equations
 
  excitation spectrum data:  GS = initial state, ES = final state
  iteration #3
- (1)          GS equilibrium total free energy =      -113.9127794990
- (2)               GS polarization free energy =        -0.0186380248 (   -0.5072 eV)
- (3)                 GSRF ES total free energy =      -113.7289119569
- (4)          GSRF ES polarization free energy =        -0.0048300655 (   -0.1314 eV)
- (5)          GSRF excitation energy (3) - (1) =         0.1838675422 (    5.0033 eV)
- (6)                  VEM ES total free energy =      -113.7328217334
- (7)           VEM ES polarization free energy =        -0.0077243545 (   -0.2102 eV)
- (8)        fast polarization component of (7) =        -0.0050687198 (   -0.1379 eV)
- (9)                 1/2 * delV * delQdyn term =        -0.0028942890 (   -0.0788 eV)
- (10) VEM vertical excitation energy (6) - (1) =         0.1799577656 (    4.8969 eV)
+ (1)          GS equilibrium total free energy =      -113.9127795121
+ (2)               GS polarization free energy =        -0.0186380245 (   -0.5072 eV)
+ (3)                 GSRF ES total free energy =      -113.7289119685
+ (4)          GSRF ES polarization free energy =        -0.0048292361 (   -0.1314 eV)
+ (5)          GSRF excitation energy (3) - (1) =         0.1838675436 (    5.0033 eV)
+ (6)                  VEM ES total free energy =      -113.7327580117
+ (7)           VEM ES polarization free energy =        -0.0076764977 (   -0.2089 eV)
+ (8)        fast polarization component of (7) =        -0.0049859730 (   -0.1357 eV)
+ (9)                 1/2 * delV * delQdyn term =        -0.0028472617 (   -0.0775 eV)
+ (10) VEM vertical excitation energy (6) - (1) =         0.1800215005 (    4.8986 eV)
 
  VEM vertical excitation energy converged
 
- TDDFT Gradient time  cpu:       23.7s  wall:       23.7s
+ TDDFT Gradient time  cpu:       14.3s  wall:       14.3s
 
- Task  times  cpu:      131.5s     wall:      131.5s
+ Task  times  cpu:       88.7s     wall:       88.7s
 
 
                                 NWChem Input Module
@@ -3766,17 +3770,6 @@ Iterative solution of linear equations
   No active global arrays
 
 
-
-                         GA Statistics for process    0
-                         ------------------------------
-
-       create   destroy   get      put      acc     scatter   gather  read&inc
-calls: 2836     2836     5.83e+06 1.28e+05 5.12e+06  605        0      700     
-number of processes/call -1.45e+12 -1.79e+13 2.21e+10 0.00e+00 0.00e+00
-bytes total:             7.06e+08 6.79e+07 8.83e+08 1.60e+02 0.00e+00 5.60e+03
-bytes remote:            4.78e+08 1.01e+07 7.77e+08 -5.44e+02 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 8836928 bytes
-
 MA_summarize_allocated_blocks: starting scan ...
 MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
 MA usage statistics:
@@ -3785,11 +3778,11 @@ MA usage statistics:
 					      heap	     stack
 					      ----	     -----
 	current number of blocks	         0	         0
-	maximum number of blocks	        23	        72
+	maximum number of blocks	        22	        72
 	current total bytes		         0	         0
-	maximum total bytes		   5279336	  34637032
-	maximum total K-bytes		      5280	     34638
-	maximum total M-bytes		         6	        35
+	maximum total bytes		     80152	  34637080
+	maximum total K-bytes		        81	     34638
+	maximum total M-bytes		         1	        35
 
 
                                      CITATION
@@ -3825,24 +3818,24 @@ MA usage statistics:
 
                                       AUTHORS
                                       -------
-     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
-      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
-       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
-    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
-       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
-           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
-            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
-   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
-        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
-      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
-      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
-   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
-     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
-       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
-       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
-      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
-        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
-      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
-      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
+  E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
+       A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
+   H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
+    K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
+     M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
+     S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
+      V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
+        J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
+        A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
+     D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
+     B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis,
+     A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
+   H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
+    K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
+   H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
+   A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
+   R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
+   K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
+                               A. T. Wong, Z. Zhang.
 
- Total times  cpu:      131.5s     wall:      131.5s
+ Total times  cpu:       88.9s     wall:       88.9s

From f3b899699f46214e009112ac2f8d64424bf4a0d3 Mon Sep 17 00:00:00 2001
From: Omar Khalil Ahmed <omar.ahmed@intel.com>
Date: Wed, 20 Dec 2023 14:47:28 -0800
Subject: [PATCH 326/407] Update with batched gemm for openmp offload ccsd(t)
 implementation

---
 src/ccsd/GNUmakefile               |   3 +
 src/ccsd/ccsd_trpdrv_openmp_imax.F | 182 +++++++++++++++++++++++++++++
 2 files changed, 185 insertions(+)

diff --git a/src/ccsd/GNUmakefile b/src/ccsd/GNUmakefile
index 056dc4521e..6433cf7d7d 100644
--- a/src/ccsd/GNUmakefile
+++ b/src/ccsd/GNUmakefile
@@ -148,6 +148,9 @@ ifdef USE_OPENACC_TRPDRV
   endif
 endif
 
+ifdef USE_BATCHDGEMM_TRPDRV
+  FOPTIONS += -DUSE_BATCHDGEMM_TRPDRV
+endif
 
 ifeq ($(ARMCI_NETWORK),MPI-PR)
    LIB_DEFINES += -DACC_STRIPS
diff --git a/src/ccsd/ccsd_trpdrv_openmp_imax.F b/src/ccsd/ccsd_trpdrv_openmp_imax.F
index fdd34d3cd4..ab58e0426d 100644
--- a/src/ccsd/ccsd_trpdrv_openmp_imax.F
+++ b/src/ccsd/ccsd_trpdrv_openmp_imax.F
@@ -103,6 +103,30 @@
       external nxtask
       integer :: dgemm_flops, tengy_flops
       double precision agg_flops
+
+#ifdef USE_BATCHDGEMM_TRPDRV
+      integer, parameter :: batch_size=8
+      integer(KIND=C_SIZE_T) :: a_array1(batch_size)
+      integer(KIND=C_SIZE_T) :: b_array1(batch_size)
+      integer(KIND=C_SIZE_T) :: c_array1(batch_size)
+      integer(KIND=C_SIZE_T) :: a_array2(batch_size)
+      integer(KIND=C_SIZE_T) :: b_array2(batch_size)
+      integer(KIND=C_SIZE_T) :: c_array2(batch_size)
+      
+      integer, parameter :: grp_count=2
+      integer            :: group_size(grp_count)
+      character*1        :: transa_array(grp_count)
+      character*1        :: transb_array(grp_count)
+      integer            :: m_array(grp_count)
+      integer            :: n_array(grp_count)
+      integer            :: k_array(grp_count)
+      integer            :: lda_array(grp_count)
+      integer            :: ldb_array(grp_count)
+      integer            :: ldc_array(grp_count)
+      double precision   :: alpha_array(grp_count)
+      double precision   :: beta_array(grp_count)
+      integer            :: group_count
+#endif
 !
 !  Dependencies (global array, local array, handle):
 !
@@ -638,6 +662,163 @@
               tc0 = util_wallsec()
               t_dgemm0 = util_wallsec()
 
+#ifdef USE_BATCHDGEMM_TRPDRV
+              ! Update the arrays of pointers to arrays (a_array1, b_array1,
+              ! c_array1, a_array2, b_array2, and c_array2) on the device.
+              !
+              !$omp target
+                a_array1(1) = LOC(Jia(1))
+                a_array1(2) = LOC(Kia(1))
+                a_array1(3) = LOC(Jka(1+(k-klo)*lnvv))
+                a_array1(4) = LOC(Kka(1+(k-klo)*lnvv))
+                a_array1(5) = LOC(Jia(1))
+                a_array1(6) = LOC(Kia(1))
+                a_array1(7) = LOC(Jka(1+(k-klo)*lnvv))
+                a_array1(8) = LOC(Kka(1+(k-klo)*lnvv))
+
+                b_array1(1) = LOC(Tkj(1+(k-klo)*lnvv))
+                b_array1(2) = LOC(Tkj(1+(k-klo)*lnvv))
+                b_array1(3) = LOC(Tij(1))
+                b_array1(4) = LOC(Tij(1))
+                b_array1(5) = LOC(Tkj(1+(k-klo)*lnvv))
+                b_array1(6) = LOC(Tkj(1+(k-klo)*lnvv))
+                b_array1(7) = LOC(Tij(1))
+                b_array1(8) = LOC(Tij(1))
+
+                c_array1(1) = LOC(f1n(1,1))
+                c_array1(2) = LOC(f2n(1,1))
+                c_array1(3) = LOC(f1t(1,1))
+                c_array1(4) = LOC(f2t(1,1))
+                c_array1(5) = LOC(f3n(1,1))
+                c_array1(6) = LOC(f4n(1,1))
+                c_array1(7) = LOC(f3t(1,1))
+                c_array1(8) = LOC(f4t(1,1))
+
+                a_array2(1) = LOC(Tia(1))
+                a_array2(2) = LOC(Xia(1))
+                a_array2(3) = LOC(Tia(1))
+                a_array2(4) = LOC(Xia(1))
+                a_array2(5) = LOC(Tka(1+(k-klo)*lnov))
+                a_array2(6) = LOC(Xka(1+(k-klo)*lnov))
+                a_array2(7) = LOC(Tka(1+(k-klo)*lnov))
+                a_array2(8) = LOC(Xka(1+(k-klo)*lnov))
+
+                b_array2(1) = LOC(Kkj(1+(k-klo)*lnov))
+                b_array2(2) = LOC(Kkj(1+(k-klo)*lnov))
+                b_array2(3) = LOC(Jkj(1+(k-klo)*lnov))
+                b_array2(4) = LOC(Jkj(1+(k-klo)*lnov))
+                b_array2(5) = LOC(Kij(1))
+                b_array2(6) = LOC(Kij(1))
+                b_array2(7) = LOC(Jij(1))
+                b_array2(8) = LOC(Jij(1))
+
+                c_array2(1) = LOC(f1n(1,1))
+                c_array2(2) = LOC(f2n(1,1))
+                c_array2(3) = LOC(f3n(1,1))
+                c_array2(4) = LOC(f4n(1,1))
+                c_array2(5) = LOC(f1t(1,1))
+                c_array2(6) = LOC(f2t(1,1))
+                c_array2(7) = LOC(f3t(1,1))
+                c_array2(8) = LOC(f4t(1,1))
+              !$omp end target
+
+              !
+              ! First call to dgemm_batch (2 groups, each of size 4)
+              !
+
+              ! First group in first batch call.
+              ! 4 matrix multiplications. So group size is 4.
+              group_count = 2
+              group_size(1) = 4
+
+              transa_array(1) = 'n'
+              transb_array(1) = 't'
+
+              m_array(1) = nvir
+              n_array(1) = nvir
+              k_array(1) = nvir
+
+              lda_array(1) = nvir
+              ldb_array(1) = nvir
+              ldc_array(1) = nvir
+
+              alpha_array(1) = 1.0d0
+              beta_array(1)  = 0.0d0
+
+             ! Second group in first batch call.
+             ! 4 matrix multiplications. So group size is 4.
+             group_size(2) = 4
+
+             transa_array(2) = 'n'
+             transb_array(2) = 'n'
+
+             m_array(2) = nvir
+             n_array(2) = nvir
+             k_array(2) = nvir
+
+             lda_array(2) = nvir
+             ldb_array(2) = nvir
+             ldc_array(2) = nvir
+
+             alpha_array(2) = 1.0d0
+             beta_array(2)  = 0.0d0
+
+             !$omp dispatch
+               call dgemm_batch(transa_array,
+     &                          transb_array,
+     &                          m_array,
+     &                          n_array,
+     &                          k_array,
+     &                          alpha_array,
+     &                          a_array1,
+     &                          lda_array,
+     &                          b_array1,
+     &                          ldb_array,
+     &                          beta_array,
+     &                          c_array1,
+     &                          ldc_array,
+     &                          group_count,
+     &                          group_size)
+
+             !
+             ! Second call to dgemm_batch (1 group of size 8)
+             !
+
+             ! 8 matrix multiplications. So group size is 8.
+             group_count = 1
+             group_size(1) = 8
+
+             transa_array(1) = 'n'
+             transb_array(1) = 'n'
+
+             m_array(1) = nvir
+             n_array(1) = nvir
+             k_array(1) = nocc
+
+             lda_array(1) = nvir
+             ldb_array(1) = nocc
+             ldc_array(1) = nvir
+
+             alpha_array(1) = -1.0d0
+             beta_array(1) = 1.0d0
+
+             !$omp dispatch
+               call dgemm_batch(transa_array,
+     &                          transb_array,
+     &                          m_array,
+     &                          n_array,
+     &                          k_array,
+     &                          alpha_array,
+     &                          a_array2,
+     &                          lda_array,
+     &                          b_array2,
+     &                          ldb_array,
+     &                          beta_array,
+     &                          c_array2,
+     &                          ldc_array,
+     &                          group_count,
+     &                          group_size)
+#else
               !$omp parallel sections num_threads(8)
 
                 !$omp section
@@ -744,6 +925,7 @@
      1                      Xka(1+(k-klo)*lnov),nvir,Jij,nocc,1.0d0,
      2                      f4t,nvir)
               !$omp end parallel sections
+#endif
 
 #if 0
               !$omp interop use(obj0)

From 94ef4492347e92c0f1b60696b0e5f6b7b7573fde Mon Sep 17 00:00:00 2001
From: Omar Khalil Ahmed <omar.ahmed@intel.com>
Date: Mon, 8 Jul 2024 17:50:51 -0700
Subject: [PATCH 327/407] Remove extra build options related to non-existing c
 sources

---
 src/ccsd/GNUmakefile | 5 -----
 1 file changed, 5 deletions(-)

diff --git a/src/ccsd/GNUmakefile b/src/ccsd/GNUmakefile
index 6433cf7d7d..cc3fb7c98b 100644
--- a/src/ccsd/GNUmakefile
+++ b/src/ccsd/GNUmakefile
@@ -130,11 +130,6 @@ ifdef USE_IMAX_OPENMP_TRPDRV
 
   FOPTIONS += -O3 -fiopenmp  -fopenmp-targets=spir64="-mllvm -vpo-paropt-opt-data-sharing-for-reduction=false -mllvm -vpo-paropt-atomic-free-reduction-par-global=false" -switch offload_modvars -mllvm -vpo-paropt-atomic-free-reduction-slm=true -qmkl -DMKL_ILP64 -I"${MKLROOT}/include" -I ${NWCHEM_TOP}/src/ccsd/module -mllvm -vpo-paropt-dispatch-codegen-version=1 -switch -use-host-usm-for-implicit-reduction-map
 
-  COPTIONS:=$(filter-out -fopenmp,$(COPTIONS))
-  COPTIONS:=$(filter-out -O1,$(COPTIONS))
-
-  COPTIONS += -O3 -fiopenmp  -fopenmp-targets=spir64="-mllvm -vpo-paropt-opt-data-sharing-for-reduction=false -mllvm -vpo-paropt-atomic-free-reduction-par-global=false" -mllvm -vpo-paropt-atomic-free-reduction-slm=true -qmkl -DMKL_ILP64 -I"${MKLROOT}/include" -mllvm -vpo-paropt-dispatch-codegen-version=1
-
 endif
 
 ifdef USE_OPENACC_TRPDRV

From a30fcbc0a052c34e8690c9a76c93919525ce2c82 Mon Sep 17 00:00:00 2001
From: Omar Khalil Ahmed <omar.ahmed@intel.com>
Date: Mon, 8 Jul 2024 21:47:52 -0700
Subject: [PATCH 328/407] Seperate out DEFINES and INCLUDES from FOPTIONS

---
 src/ccsd/GNUmakefile | 8 ++++++--
 1 file changed, 6 insertions(+), 2 deletions(-)

diff --git a/src/ccsd/GNUmakefile b/src/ccsd/GNUmakefile
index cc3fb7c98b..66bf836ed9 100644
--- a/src/ccsd/GNUmakefile
+++ b/src/ccsd/GNUmakefile
@@ -128,7 +128,11 @@ ifdef USE_IMAX_OPENMP_TRPDRV
 
   OBJ_OPTIMIZE += ccsd_trpdrv_omp_reduce_f.o
 
-  FOPTIONS += -O3 -fiopenmp  -fopenmp-targets=spir64="-mllvm -vpo-paropt-opt-data-sharing-for-reduction=false -mllvm -vpo-paropt-atomic-free-reduction-par-global=false" -switch offload_modvars -mllvm -vpo-paropt-atomic-free-reduction-slm=true -qmkl -DMKL_ILP64 -I"${MKLROOT}/include" -I ${NWCHEM_TOP}/src/ccsd/module -mllvm -vpo-paropt-dispatch-codegen-version=1 -switch -use-host-usm-for-implicit-reduction-map
+  FOPTIONS += -O3 -fiopenmp  -fopenmp-targets=spir64="-mllvm -vpo-paropt-opt-data-sharing-for-reduction=false -mllvm -vpo-paropt-atomic-free-reduction-par-global=false" -switch offload_modvars -mllvm -vpo-paropt-atomic-free-reduction-slm=true -qmkl -mllvm -vpo-paropt-dispatch-codegen-version=1 -switch -use-host-usm-for-implicit-reduction-map
+
+  DEFINES += -DMKL_ILP64 
+
+  INCLUDES += -I"${MKLROOT}/include" -I ${NWCHEM_TOP}/src/ccsd/module
 
 endif
 
@@ -144,7 +148,7 @@ ifdef USE_OPENACC_TRPDRV
 endif
 
 ifdef USE_BATCHDGEMM_TRPDRV
-  FOPTIONS += -DUSE_BATCHDGEMM_TRPDRV
+  DEFINES += -DUSE_BATCHDGEMM_TRPDRV
 endif
 
 ifeq ($(ARMCI_NETWORK),MPI-PR)

From e7a8e049224c17f9a4bb7f685fac3e812776dc5c Mon Sep 17 00:00:00 2001
From: Omar Khalil Ahmed <omar.ahmed@intel.com>
Date: Sun, 14 Jul 2024 15:14:48 -0700
Subject: [PATCH 329/407] Remove default options for Intel Xe Max

---
 src/ccsd/GNUmakefile | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/ccsd/GNUmakefile b/src/ccsd/GNUmakefile
index 66bf836ed9..03d0391351 100644
--- a/src/ccsd/GNUmakefile
+++ b/src/ccsd/GNUmakefile
@@ -128,7 +128,7 @@ ifdef USE_IMAX_OPENMP_TRPDRV
 
   OBJ_OPTIMIZE += ccsd_trpdrv_omp_reduce_f.o
 
-  FOPTIONS += -O3 -fiopenmp  -fopenmp-targets=spir64="-mllvm -vpo-paropt-opt-data-sharing-for-reduction=false -mllvm -vpo-paropt-atomic-free-reduction-par-global=false" -switch offload_modvars -mllvm -vpo-paropt-atomic-free-reduction-slm=true -qmkl -mllvm -vpo-paropt-dispatch-codegen-version=1 -switch -use-host-usm-for-implicit-reduction-map
+  FOPTIONS += -O3 -fiopenmp  -fopenmp-targets=spir64="-mllvm -vpo-paropt-atomic-free-reduction-par-global=false" -switch offload_modvars -mllvm -vpo-paropt-atomic-free-reduction-slm=true -qmkl
 
   DEFINES += -DMKL_ILP64 
 

From ba8078a1ff45d63b3559751ee2b8871970100989 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 7 Aug 2024 14:28:44 -0700
Subject: [PATCH 330/407] typo

---
 src/tools/GNUmakefile | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/tools/GNUmakefile b/src/tools/GNUmakefile
index 2f6e049b80..5a72d78b2f 100644
--- a/src/tools/GNUmakefile
+++ b/src/tools/GNUmakefile
@@ -629,7 +629,7 @@ ifdef USE_GAGITHUB
       GA_BRANCH = develop
     else
       GA_DIR0=ga-$(GA_BRANCH)
-      GA_DIR := (shell echo $(GA_DIR0) | sed -e 's/\//_/g')
+      GA_DIR := $(shell echo $(GA_DIR0) | sed -e 's/\//_/g')
     endif
   endif
 else

From de8c849ed70363d4e1ec185c6ace5dedd59a53fc Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 7 Aug 2024 14:32:46 -0700
Subject: [PATCH 331/407] Intel 2024.2.1

---
 travis/build_env.sh | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/travis/build_env.sh b/travis/build_env.sh
index defddf4662..2f0df70fe8 100755
--- a/travis/build_env.sh
+++ b/travis/build_env.sh
@@ -153,10 +153,10 @@ if [[ "$os" == "Linux" ]]; then
 	    export TERM=dumb
             rm -f l_Base*sh l_HP*sh
 	    tries=0 ; until [ "$tries" -ge 10 ] ; do \
-			  dir_base="fdc7a2bc-b7a8-47eb-8876-de6201297144"
-			  dir_hpc="7f096850-dc7b-4c35-90b5-36c12abd9eaa"
-			  base="l_BaseKit_p_2024.1.0.596"
-			  hpc="l_HPCKit_p_2024.1.0.560"
+			  dir_base="e6ff8e9c-ee28-47fb-abd7-5c524c983e1c"
+			  dir_hpc="d4e49548-1492-45c9-b678-8268cb0f1b05"
+			  base="l_BaseKit_p_2024.2.1.100"
+			  hpc="l_HPCKit_p_2024.2.0.635"
 			  wget -nv https://registrationcenter-download.intel.com/akdlm/IRC_NAS/"$dir_hpc"/"$hpc".sh \
 			      && wget -nv  https://registrationcenter-download.intel.com/akdlm/IRC_NAS/"$dir_base"/"$base".sh \
 			      && break ;\

From 9f525d1068a9b471a07a3fbf5846bb5bdf08a4db Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 7 Aug 2024 14:44:16 -0700
Subject: [PATCH 332/407] cleanup

---
 QA/doqmtests.mpi | 10 ++--------
 1 file changed, 2 insertions(+), 8 deletions(-)

diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi
index cb21a87c4d..93cae666b6 100755
--- a/QA/doqmtests.mpi
+++ b/QA/doqmtests.mpi
@@ -646,14 +646,8 @@ let "myexit+=$?"
 ./runtests.mpi.unix procs $np ch4-dft-scf-prop
 let "myexit+=$?"
 # superheavy elements check
-source ./qa_funcs.sh
-strings -a $(get_nwchem_executable) |grep Tennessine >& /dev/null
-exit_code=$?
-if [[ $exit_code == 0 ]]; then
-    echo NWChem code ready for superheavy elements
-    ./runtests.mpi.unix procs $np dft_tennessine
-    let "myexit+=$?"
-fi
+./runtests.mpi.unix procs $np dft_tennessine
+let "myexit+=$?"
 #
 ./runtests.mpi.unix procs $np ccsdt_ompt_w3pvdz
 let "myexit+=$?"

From 755d2966002f7e3934619d8d3dfd58293746328e Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 7 Aug 2024 14:48:13 -0700
Subject: [PATCH 333/407] llmv-20

---
 .github/workflows/github_actions.yml | 6 ++++++
 1 file changed, 6 insertions(+)

diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
index e7146d78bd..2e86fa21f7 100644
--- a/.github/workflows/github_actions.yml
+++ b/.github/workflows/github_actions.yml
@@ -392,6 +392,12 @@ jobs:
             armci_network: MPI-TS
             nwchem_modules: "nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidump nwc_columbus"
             fc: ifx
+          - os: ubuntu-22.04
+            experimental: true
+            mpi_impl: mpich
+            armci_network: MPI-TS
+            nwchem_modules: "tinyqmpw"
+            fc: flang-new-20
           - os: ubuntu-22.04
             experimental: true
             mpi_impl: mpich

From a1bbd52f9c0921c02e7861283d432a76ee8ba72d Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 7 Aug 2024 14:51:20 -0700
Subject: [PATCH 334/407] amd aomp 19.0.3

---
 travis/build_env.sh | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/travis/build_env.sh b/travis/build_env.sh
index 2f0df70fe8..4f2aaf5e6e 100755
--- a/travis/build_env.sh
+++ b/travis/build_env.sh
@@ -242,8 +242,8 @@ if [[ "$os" == "Linux" ]]; then
 	fi
 	if [[ "$FC" == "flang" ]]; then
 	    if [[ "USE_AOMP" == "Y" ]]; then
-		aomp_major=18
-		aomp_minor=0-0
+		aomp_major=19
+		aomp_minor=0-3
 		wget -nv https://github.com/ROCm-Developer-Tools/aomp/releases/download/rel_"$aomp_major"."$aomp_minor"/aomp_Ubuntu2004_"$aomp_major"."$aomp_minor"_amd64.deb
 		$MYSUDO dpkg -i aomp_Ubuntu2004_"$aomp_major"."$aomp_minor"_amd64.deb
 		export PATH=/usr/lib/aomp_"$aomp_major"."$aomp_minor"/bin/:$PATH

From 3178697dc6d2dc245e90aa06b474128be68198bd Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 7 Aug 2024 17:20:42 -0700
Subject: [PATCH 335/407] move to apt based install for oneapi

---
 src/config/makefile.h |  2 +-
 travis/build_env.sh   | 57 +++++++++----------------------------------
 travis/nwchem.bashrc  |  6 ++++-
 3 files changed, 17 insertions(+), 48 deletions(-)

diff --git a/src/config/makefile.h b/src/config/makefile.h
index f7dba60977..ad1a5ee6c8 100644
--- a/src/config/makefile.h
+++ b/src/config/makefile.h
@@ -2423,7 +2423,7 @@ ifneq ($(TARGET),LINUX)
                         FOPTIONS += -qopt-report-file=stderr
                     endif
                     ifeq ($(V),-1)
-                        FOPTIONS += -diag-disable=7713,8291,15009
+		         FOPTIONS += -diag-disable=7713,8291,15009,10448
                     endif
 #                   to avoid compiler crashes on simd directive. e.g .Version 15.0.2.164 Build 20150121
                     ifdef USE_NOSIMD
diff --git a/travis/build_env.sh b/travis/build_env.sh
index 4f2aaf5e6e..eee5a5da44 100755
--- a/travis/build_env.sh
+++ b/travis/build_env.sh
@@ -29,7 +29,11 @@ if [ -z "$DISTR" ] ; then
     DISTR=$dist
 fi
 echo DISTR is "$DISTR"
-	IONEAPI_ROOT=~/apps/oneapi
+if [[ "$os" == "Darwin" ]]; then
+    IONEAPI_ROOT=~/apps/oneapi
+else
+    IONEAPI_ROOT=/opt/intel/oneapi
+fi
 	if [[ "$os" == "Darwin" ]]; then
 	    if [ -z $XCODE_VERSION ]; then
 		echo XCODE_VERSION  is not set
@@ -151,16 +155,9 @@ if [[ "$os" == "Linux" ]]; then
 	if [[ "$MPI_IMPL" == "intel" || "$FC" == "ifort" || "$FC" == "ifx" ]]; then
 	    export APT_KEY_DONT_WARN_ON_DANGEROUS_USAGE=1
 	    export TERM=dumb
-            rm -f l_Base*sh l_HP*sh
-	    tries=0 ; until [ "$tries" -ge 10 ] ; do \
-			  dir_base="e6ff8e9c-ee28-47fb-abd7-5c524c983e1c"
-			  dir_hpc="d4e49548-1492-45c9-b678-8268cb0f1b05"
-			  base="l_BaseKit_p_2024.2.1.100"
-			  hpc="l_HPCKit_p_2024.2.0.635"
-			  wget -nv https://registrationcenter-download.intel.com/akdlm/IRC_NAS/"$dir_hpc"/"$hpc".sh \
-			      && wget -nv  https://registrationcenter-download.intel.com/akdlm/IRC_NAS/"$dir_base"/"$base".sh \
-			      && break ;\
-			      tries=$((tries+1)) ; echo attempt no.  $tries    ; sleep 30 ;  done
+	    wget -O- https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB | gpg --dearmor | $MYSUDO tee /usr/share/keyrings/oneapi-archive-keyring.gpg > /dev/null
+	    echo "deb [signed-by=/usr/share/keyrings/oneapi-archive-keyring.gpg] https://apt.repos.intel.com/oneapi all main" | $MYSUDO tee /etc/apt/sources.list.d/oneAPI.list
+	    $MYSUDO apt-get update
 
 	    if [[ "$MPI_IMPL" == "intel" ]]; then
 		mpi_bin="  " ; mpi_libdev=" " scalapack_libdev=" "
@@ -189,49 +186,17 @@ if [[ "$os" == "Linux" ]]; then
 
 	fi
 	if [[ "$FC" == "ifort" ]] || [[ "$FC" == "ifx" ]]; then
-#            sh ./"$base".sh -a -c -s --action remove --install-dir $IONEAPI_ROOT   --eula accept
-#            sh ./"$hpc".sh -a -c -s --action remove --install-dir  $IONEAPI_ROOT  --eula accept
-	    
-            sh ./"$base".sh -a -c -s --action install --components intel.oneapi.lin.mkl.devel --install-dir $IONEAPI_ROOT  --eula accept
+	    $MYSUDO apt-get install -y intel-oneapi-compiler-fortran intel-oneapi-mkl intel-oneapi-compiler-dpcpp-cpp
 	    if [[ "$?" != 0 ]]; then
 		df -h
-		echo "base kit install failed: exit code " "${?}"
+		echo "intel-oneapi-compiler-fortran install failed: exit code " "${?}"
 		exit 1
 	    fi
-	    rm  -rf $IONEAPI_ROOT/mkl/latest/lib/ia32
-	    rm  -rf $IONEAPI_ROOT/mkl/latest/lib/intel64/*sycl*
-	    rm  -rf $IONEAPI_ROOT/mkl/latest/lib/intel64/*_pgi_*
-	    rm  -rf $IONEAPI_ROOT/mkl/latest/lib/intel64/*_gf_*
-	    intel_components="intel.oneapi.lin.ifort-compiler:intel.oneapi.lin.dpcpp-cpp-compiler"
-	    if [[ "$MPI_IMPL" == "intel" ]]; then
-		intel_components+=":intel.oneapi.lin.mpi.devel"
-	    fi
-            sh ./"$hpc".sh -a -c -s --action install \
-               --components  "$intel_components"  \
-               --install-dir $IONEAPI_ROOT     --eula accept
-	    if [[ "$?" != 0 ]]; then
-		df -h
-		echo "hpc kit install failed: exit code " "${?}"
-		exit 1
-	    fi
-	    rm  -rf $IONEAPI_ROOT/compiler/latest/linux/lib/oclfpga
-	    rm -f ./"$hpc".sh ./"$base".sh
-#Critical updates for 2023.2
-	    wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/0d65c8d4-f245-4756-80c4-6712b43cf835/l_fortran-compiler_p_2023.2.1.8.sh
-	    sh l_fortran-compiler_p_2023.2.1.8.sh -a -c -s --action install --install-dir $IONEAPI_ROOT  --components intel.oneapi.lin.ifort-compiler  --eula accept
-	    wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/ebf5d9aa-17a7-46a4-b5df-ace004227c0e/l_dpcpp-cpp-compiler_p_2023.2.1.8.sh
-	    sh l_dpcpp-cpp-compiler_p_2023.2.1.8.sh -a -s  --install-dir $IONEAPI_ROOT  --eula accept
-	    if [[ "$?" != 0 ]]; then
-		echo "apt-get install failed: exit code " "${?}"
-		exit 1
-	    fi
-	    rm -f l_*comp*sh || true
-	    rm  -rf $IONEAPI_ROOT/compiler/latest/linux/lib/oclfpga || true
             source "$IONEAPI_ROOT"/setvars.sh || true
 	    export I_MPI_F90="$FC"
 	    "$FC" -V ; if [[ $? != 0 ]]; then echo "Intel SW install failed"; exit 1; fi
 	    icx -V
-
+	    sudo rm -rf $MKLROOT/lib/*sycl* || true
 	fi
 	if [[ "$FC" == 'flang-new-'* ]]; then
 	    wget https://apt.llvm.org/llvm.sh
diff --git a/travis/nwchem.bashrc b/travis/nwchem.bashrc
index 259aeecf8e..f37292ba2f 100644
--- a/travis/nwchem.bashrc
+++ b/travis/nwchem.bashrc
@@ -54,7 +54,11 @@ if [[ "$FC" == "nvfortran" ]]; then
      export MPICH_FC=nvfortran
 fi
 if [[ "$FC" == "ifort" ]] || [[ "$FC" == "ifx" ]] ; then
-    IONEAPI_ROOT=~/apps/oneapi
+    if [[ "$os" == "Darwin" ]]; then
+	IONEAPI_ROOT=~/apps/oneapi
+    else
+	IONEAPI_ROOT=/opt/intel/oneapi
+    fi
 #    source "$IONEAPI_ROOT"/compiler/latest/env/vars.sh
     source "$IONEAPI_ROOT"/setvars.sh --force
     export I_MPI_F90="$FC"

From a398fa3cff57fa944e9b441587236ce49fecc1b7 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 8 Aug 2024 10:41:43 -0700
Subject: [PATCH 336/407] fix for Intel mpi_init error in github actions

---
 travis/build_env.sh  | 2 +-
 travis/nwchem.bashrc | 5 +++++
 2 files changed, 6 insertions(+), 1 deletion(-)

diff --git a/travis/build_env.sh b/travis/build_env.sh
index eee5a5da44..eae94541ad 100755
--- a/travis/build_env.sh
+++ b/travis/build_env.sh
@@ -186,7 +186,7 @@ if [[ "$os" == "Linux" ]]; then
 
 	fi
 	if [[ "$FC" == "ifort" ]] || [[ "$FC" == "ifx" ]]; then
-	    $MYSUDO apt-get install -y intel-oneapi-compiler-fortran intel-oneapi-mkl intel-oneapi-compiler-dpcpp-cpp
+	    $MYSUDO apt-get install -y intel-oneapi-compiler-fortran intel-oneapi-mkl intel-oneapi-compiler-dpcpp-cpp  libfabric-bin libnuma1
 	    if [[ "$?" != 0 ]]; then
 		df -h
 		echo "intel-oneapi-compiler-fortran install failed: exit code " "${?}"
diff --git a/travis/nwchem.bashrc b/travis/nwchem.bashrc
index f37292ba2f..762276fe34 100644
--- a/travis/nwchem.bashrc
+++ b/travis/nwchem.bashrc
@@ -58,6 +58,11 @@ if [[ "$FC" == "ifort" ]] || [[ "$FC" == "ifx" ]] ; then
 	IONEAPI_ROOT=~/apps/oneapi
     else
 	IONEAPI_ROOT=/opt/intel/oneapi
+# fix runtime mpi_init error
+#	export FI_LOG_LEVEL=TRACE
+	export FI_PROVIDER=shm
+	echo "*** output of fi_info ***"
+	echo $(fi_info -l) || true
     fi
 #    source "$IONEAPI_ROOT"/compiler/latest/env/vars.sh
     source "$IONEAPI_ROOT"/setvars.sh --force

From 50c07c10676f9c1452aaae85a4d9982dfd748961 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 8 Aug 2024 17:18:43 -0700
Subject: [PATCH 337/407] MPI-PT not working with Intel MPI on Github Actions

---
 .github/workflows/github_actions.yml | 6 ------
 1 file changed, 6 deletions(-)

diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
index 2e86fa21f7..433bcfece3 100644
--- a/.github/workflows/github_actions.yml
+++ b/.github/workflows/github_actions.yml
@@ -225,12 +225,6 @@ jobs:
             nwchem_modules: "tinyqmpw python"
             fc: ifx
             use_openmp: 2
-          - os: ubuntu-20.04
-            experimental: true 
-            mpi_impl: mpich
-            armci_network: MPI-PT
-            nwchem_modules: "tinyqmpw python"
-            fc: ifort
           - os: ubuntu-20.04
             experimental: true 
             mpi_impl: intel

From 44b21ef1a7823012d71ece530754ca40a9ec63f6 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 8 Aug 2024 17:26:00 -0700
Subject: [PATCH 338/407] fix for issue
 https://github.com/nwchemgit/nwchem/issues/990

---
 src/solvation/hnd_coschg.F | 64 ++++++++++++++++++++++++--------------
 1 file changed, 40 insertions(+), 24 deletions(-)

diff --git a/src/solvation/hnd_coschg.F b/src/solvation/hnd_coschg.F
index c67da779b8..1ced90f870 100644
--- a/src/solvation/hnd_coschg.F
+++ b/src/solvation/hnd_coschg.F
@@ -588,6 +588,7 @@ c
       integer iter_cosmo_vem
       integer l_efczfx, k_efczfx  ! memory handles for fixed cosmo-vem charges
       integer g_vem(3) ! ga handles for cosmo-vem GS potential, GS charges, and ES noneq charges
+      integer nefc_rtdb
       double precision, external :: ddot
 c
       oprint_energies = util_print("cosmo_energies",print_never)
@@ -873,30 +874,9 @@ c
 c
 c        ----- calculate qraw = q* = A^{-1}BQ -----
 c
-         if (all) then
-           if (.not.rtdb_get(rtdb,'cosmo:qraw',mt_dbl,nefc,
-     d           dbl_mb(i20))) then
-c             If no raw total COSMO charges were found initialize x=0
-              call dfill(nefc,zero,dbl_mb(i20),1)
-           endif
-         else if (nucl) then
-           if (.not.rtdb_get(rtdb,'cosmo:qrawn',mt_dbl,nefc,
-     d           dbl_mb(i21)))then
-c             If no raw nuclear COSMO charges were found initialize x=0
-              call dfill(nefc,zero,dbl_mb(i21),1)
-           endif
-         else if (elec) then
-           if (.not.rtdb_get(rtdb,'cosmo:qrawe',mt_dbl,nefc,
-     d           dbl_mb(i22)))then
-c             If no raw electron COSMO charges were found initialize x=0
-              call dfill(nefc,zero,dbl_mb(i22),1)
-           endif
-         endif
-c
-         direct=.true.
-c
-c        ----- solve ... -----
-c
+         if (.not.rtdb_get(rtdb,'cosmo:n_raw',mt_int,1,nefc_rtdb))
+     c        nefc_rtdb=0
+
          iep=-99
          ieq=-99
          if (all) then
@@ -910,11 +890,47 @@ c
            ieq=i22
          endif
 
+         if((nefc_rtdb.eq.0).or.(nefc_rtdb.ne.nefc)) then
+            call dfill(nefc,zero,dbl_mb(ieq),1)
+            status = rtdb_delete(rtdb,'cosmo:qraw')
+            status = rtdb_delete(rtdb,'cosmo:qrawn')
+            status = rtdb_delete(rtdb,'cosmo:qrawe')
+         else
+         if (all) then
+           if (.not.rtdb_get(rtdb,'cosmo:qraw',mt_dbl,nefc,
+     d           dbl_mb(i20))) then
+c             If no raw total COSMO charges were found initialize x=0
+              call dfill(nefc,zero,dbl_mb(i20),1)
+           endif
+         else if (nucl) then
+           if (.not.rtdb_get(rtdb,'cosmo:qrawn',mt_dbl,nefc,
+     d           dbl_mb(i21)))then
+c             If no raw nuclear COSMO charges were found initialize x=0
+              call dfill(nefc,zero,dbl_mb(i21),1)
+           endif
+        else if (elec) then
+           if (.not.rtdb_get(rtdb,'cosmo:qrawe',mt_dbl,nefc,
+     d           dbl_mb(i22)))then
+c             If no raw electron COSMO charges were found initialize x=0
+              call dfill(nefc,zero,dbl_mb(i22),1)
+           endif
+           endif
+        endif
+c
+         direct=.true.
+c
+c        ----- solve ... -----
+c
+
          call hnd_cg(nat,dbl_mb(iep),dbl_mb(ieq),nefc,
      1        dbl_mb(i40),dbl_mb(i50),dbl_mb(i60),
      d        dbl_mb(i70),
      2                   efcc,efcs,efczz,efciat,ratm)
 c
+         if (.not.rtdb_put(rtdb,'cosmo:n_raw',mt_int,1,nefc))
+     c        call errquit('hnd_coschg: could not store n_raw COSMO ',
+     1                  nefc,RTDB_ERR)
+
          if (all) then
             if (.not.rtdb_put(rtdb,'cosmo:qraw',mt_dbl,nefc,
      d           dbl_mb(i20))) then

From 8858630601ddc268c5c6637140c9ae7c5eb80ca2 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Fri, 9 Aug 2024 16:55:38 -0700
Subject: [PATCH 339/407] B-S radii for z=106-120

---
 src/nwdft/grid/grid_atom_type_info.F | 13 ++++++++++---
 1 file changed, 10 insertions(+), 3 deletions(-)

diff --git a/src/nwdft/grid/grid_atom_type_info.F b/src/nwdft/grid/grid_atom_type_info.F
index 08e3ba2a16..fa1ac4f75f 100644
--- a/src/nwdft/grid/grid_atom_type_info.F
+++ b/src/nwdft/grid/grid_atom_type_info.F
@@ -15,7 +15,9 @@ c
 #include "bas.fh"
 #include "util_params.fh"
 c
-      double precision BSrad(105)
+      integer max_z
+      parameter(max_z=120)
+      double precision BSrad(max_z)
       double precision ictr_coord(3), ictr_chg
       double precision EPS
       parameter (EPS = 1.d-20)
@@ -68,8 +70,10 @@ c                  Tl   Pb   Bi   Po   At   Rn   Fr   Ra   Ac   Th
      &           1.90,1.80,1.60,1.90,1.90,1.90,2.60,2.15,1.95,1.80,
 c                  Pa    U   Np   Pu   Am   Cm   Bk   Cf   Es   Fm
      &           1.80,1.75,1.75,1.75,1.75,1.75,1.75,1.75,1.75,1.75,
-c                  Md   No   Lr  Unq  Unp
-     &           1.75,1.75,1.75,1.55,1.55/
+c                  Md   No   Lr   Rf   Db   Sg   Bh   Hs   Mt   Ds
+     &           1.75,1.75,1.75,1.55,1.55,1.55,1.55,1.55,1.55,1.55,
+c                  Rg   Cn   Nh   Fl   Mc   Lv   Ts   Og  UUe  Ubn
+     &           1.55,1.55,1.55,1.55,1.55,1.55,1.55,1.55,1.55,1.55/
 c
 c     Set print options.
 c
@@ -243,6 +247,9 @@ c
             if (i_atomic_number.ne.0)then ! not ghost atom
                ityp2ctr(itype)=ictr
 c
+               if(i_atomic_number.gt.max_z) call errquit(
+     Z              ' grid_atom_type_info: no data for z=',
+     U              i_atomic_number,UNKNOWN_ERR)
                bsrad_atom_type(itype) = BSrad(i_atomic_number)*cang2au
                if (bsrad_atom_type(itype).lt.EPS)then ! no radius found for atom
                   write(LuOut,*)' index ', 

From 6c2cde46bce848cfd19fccdefe28c1a83832f45f Mon Sep 17 00:00:00 2001
From: Jochen Autschbach <jochena@buffalo.edu>
Date: Mon, 12 Aug 2024 12:36:08 -0400
Subject: [PATCH 340/407] bugfix for IBO localization. For certain compilation
 configurations, parallel runs did not generate correct IAOs. Error was traced
 back to code in util/ma_solve not running only on 'master' node.

---
 src/util/ma_solve.F | 15 +++++++++++++--
 1 file changed, 13 insertions(+), 2 deletions(-)

diff --git a/src/util/ma_solve.F b/src/util/ma_solve.F
index 6faa466b35..2fa348626a 100644
--- a/src/util/ma_solve.F
+++ b/src/util/ma_solve.F
@@ -10,9 +10,16 @@
 #include "errquit.fh"      
 
 c     purpose: solve linear equation system AX = B with square but
-c     perhaps non-symmetric matrix. ga_solve relies on SCALAPACK for
-c     reliable results, which we may not have available in a given build
+c     perhaps non-symmetric matrix A. Tests showed that ga_solve needs
+c     SCALAPACK for reliable results for certain equation systems
+c     encountered in X2C calcualtions or in the construction of IBOs,
+c     which we may not have available in a given build. The IBO
+c     localization calls ma_solve once even when SCALAPACK is available,
+c     because ga_solve gave an error 'ga_to_SL: rows/cols error'.
 
+c     this code used LU factorization with Lapack routine
+c     dgetrs to solve the equation system with Lapack dgetrs.
+c     the code runs serial.
 
       integer g_a   ! input: square coefficient matrix A
       integer g_bx  ! in-out: rhs B and solution matrix X
@@ -72,6 +79,8 @@ c$$$      end if
       info1 = 0
       info2 = 0
 
+      if (master) then    
+
 c     allocate MA arrays and retrieve data from GAs
 
 c     amat
@@ -145,6 +154,8 @@ c     MA arrays no longer needed
       if (.not.ma_chop_stack(l_amat)) call
      &  errquit(pname//': ma_chop_stack failed k_amat',l_tmp,MA_ERR)
 
+       end if ! running on master node
+
 c$$$c     allocate one more GA, perform X = A**(-1) B, and
 c$$$c     store the result in g_bx
 c$$$      

From 809658469c0cea67afd9ce5632e28038c1c1cf9c Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Mon, 12 Aug 2024 09:56:06 -0700
Subject: [PATCH 341/407] macos: silence brew warnings

---
 travis/build_env.sh | 5 +++--
 1 file changed, 3 insertions(+), 2 deletions(-)

diff --git a/travis/build_env.sh b/travis/build_env.sh
index eae94541ad..96bdafe47d 100755
--- a/travis/build_env.sh
+++ b/travis/build_env.sh
@@ -108,7 +108,8 @@ fi
 	 brew update || true
 	 brew list open-mpi >&  /dev/null ; myexit=$?
 	 if [[ $myexit == 0 ]]; then brew unlink open-mpi || true ; fi
-	 brew reinstall mpich && brew upgrade mpich  && brew link --overwrite  mpich || true
+	 brew reinstall --quiet mpich  && brew unlink mpich && brew link mpich || true
+##	 brew reinstall --quiet mpich || true
      fi
      if [[ "$BLAS_ENV" == "brew_openblas" ]]; then
 	 brew install openblas
@@ -118,7 +119,7 @@ fi
 	 PKG_CONFIG_PATH=$HOMEBREW_PREFIX/opt/openblas/lib/pkgconfig pkg-config --libs openblas
      fi
 #  if [[ "$MPI_IMPL" == "openmpi" ]]; then
-#      HOMEBREW_NO_INSTALL_CLEANUP=1 HOMEBREW_NO_AUTO_UPDATE=1 brew install scalapack
+#      HOMEBREW_NO_INSTALL_CLEANUP=1 HOMEBREW_NO_AUTO_UPDATE=1 brew install --quiet scalapack
 #  fi
 fi
 if [[ "$os" == "Linux" ]]; then

From 5cbd772ac254f76f6b8ca6c62830fcd1451d7fd6 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Mon, 12 Aug 2024 16:24:57 -0700
Subject: [PATCH 342/407] gcc-11 gone from macos runners

---
 .github/workflows/github_actions.yml | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
index 433bcfece3..72868e1385 100644
--- a/.github/workflows/github_actions.yml
+++ b/.github/workflows/github_actions.yml
@@ -309,16 +309,16 @@ jobs:
             mpi_impl: openmpi
             armci_network: MPI-PR
             nwchem_modules: "tce"
-            fc: gfortran-11
-            cc: gcc-11
+            fc: gfortran-12
+            cc: gcc-12
             xcode_version: 15.4
           - os: macos-latest
             experimental: true
             mpi_impl: openmpi
             armci_network: MPI-TS
             nwchem_modules: "tinyqmpw"
-            fc: gfortran-11
-            cc: gcc-11
+            fc: gfortran-12
+            cc: gcc-12
             xcode_version: 15.4
           - os: macos-latest
             experimental: true

From 08ba87f4d29c2ab600ee2f57725f6d9184f1d35d Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Mon, 12 Aug 2024 16:35:10 -0700
Subject: [PATCH 343/407] update for QA output files

---
 QA/tests/neb-fch3cl/neb-fch3cl.out       | 281851 ++++++++++---------
 QA/tests/neb-isobutene/neb-isobutene.out | 282617 +++++++++++++-------
 2 files changed, 329939 insertions(+), 234529 deletions(-)

diff --git a/QA/tests/neb-fch3cl/neb-fch3cl.out b/QA/tests/neb-fch3cl/neb-fch3cl.out
index ad78428374..3d30aac65f 100644
--- a/QA/tests/neb-fch3cl/neb-fch3cl.out
+++ b/QA/tests/neb-fch3cl/neb-fch3cl.out
@@ -1,4 +1,10 @@
- argument  1 = /home/edo/park/nwchem.git/QA/tests/neb-fch3cl/neb-fch3cl.nw
+[1723371837.971063] [t153:114037:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.070985] [t153:114037:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.930156] [t153:114037:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.930347] [t153:114037:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.032199] [t153:114037:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+ argument  1 = /tahoma/edo/actions-runner/_work/nwchem/nwchem-dev.10335779727.229.ompi41x/QA/tests/neb-fch3cl/neb-fch3cl.nw
+  NWChem w/ OpenMP: maximum threads =    1
 
 
 
@@ -20,7 +26,7 @@ thresh 1.0e-6
 end
 
 cosmo
-do_cosmo_ks
+#do_cosmo_ks
 do_gasphase .false.
 rsolv 0.5
 lineq 1
@@ -76,6 +82,7 @@ string
   freeze1 .true.
   freezeN .true.
   nhist 5
+  reset
 end
 task scf string ignore
 
@@ -92,15 +99,15 @@ task scf neb ignore
                                          
 
 
-              Northwest Computational Chemistry Package (NWChem) 6.8
-              ------------------------------------------------------
+             Northwest Computational Chemistry Package (NWChem) 7.2.1
+             --------------------------------------------------------
 
 
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
 
-                              Copyright (c) 1994-2018
+                              Copyright (c) 1994-2022
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
 
@@ -125,21 +132,21 @@ task scf neb ignore
            Job information
            ---------------
 
-    hostname        = lagrange
-    program         = /home/edo/park/nwchem.git/bin/LINUX64/nwchem
-    date            = Wed Sep 25 16:35:58 2019
+    hostname        = t153.emsl.pnl.gov
+    program         = /opt/nwchem/bin/nwchem
+    date            = Sun Aug 11 03:24:01 2024
 
-    compiled        = Wed_Sep_25_15:45:06_2019
-    source          = /home/edo/park/nwchem.git
-    nwchem branch   = Development
-    nwchem revision = nwchem_on_git-423-g68b3d96
-    ga revision     = 5.7.0
-    use scalapack   = F
-    input           = /home/edo/park/nwchem.git/QA/tests/neb-fch3cl/neb-fch3cl.nw
+    compiled        = Sun_Aug_11_01:20:04_2024
+    source          = /nwchem
+    nwchem branch   = 7.2.1
+    nwchem revision = v7.2.0-beta1-1135-g56a11b4944
+    ga revision     = v5.8.2-165-gb9c55c74
+    use scalapack   = T
+    input           = /tahoma/edo/actions-runner/_work/nwchem/nwchem-dev.10335779727.229.ompi41x/QA/tests/neb-fch3cl/neb-fch3cl.nw
     prefix          = neb-fch3cl.
     data base       = ./neb-fch3cl.db
     status          = startup
-    nproc           =        3
+    nproc           =      140
     time left       =     -1s
 
 
@@ -147,10 +154,10 @@ task scf neb ignore
            Memory information
            ------------------
 
-    heap     =   13107200 doubles =    100.0 Mbytes
-    stack    =   13107197 doubles =    100.0 Mbytes
-    global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
-    total    =   52428797 doubles =    400.0 Mbytes
+    heap     =    142647228 doubles =     1088.3 Mbytes
+    stack    =    142647233 doubles =     1088.3 Mbytes
+    global   =     81512704 doubles =      621.9 Mbytes (distinct from heap & stack)
+    total    =    366807165 doubles =     2798.5 Mbytes
     verify   = yes
     hardfail = no 
 
@@ -159,7 +166,7 @@ task scf neb ignore
            ---------------------
 
   0 permanent = .
-  0 scratch   = .
+  0 scratch   = /big_scratch
 
 
 
@@ -170,10 +177,9 @@ task scf neb ignore
 
                             F-CH3-Cl- NEB calculations
                             --------------------------
-  warning:::::::::::::: from_nwchemrc
-  NWCHEM_BASIS_LIBRARY set to: </usr/local/Cellar/nwchem/6.8.1/share/nwchem/libraries/>
-  but file does not exist !
-  using compiled in library
+  library name resolved from: environment
+  library file name is: </cluster/apps/nwchem/nwchem/src/basis/libraries/>
+  
 
 
  Summary of "ao basis" -> "" (cartesian)
@@ -434,8 +440,7 @@ task scf neb ignore
  neb: NEW NEB CHAIN, INITIALIZING
   - Generating initial path by linear interpolation
     + number images =    5
-    + neb_start (geometry) geometry -->
- neb_end (endgeom) geometry
+    + neb_start (geometry) geometry --> neb_end (endgeom) geometry
   - Imposing neb_end (endgeom) geometry onto neb_start (geometry) geometry
     + initial rmsq =   5.794115
     + imposed rmsq =   1.962364
@@ -451,9 +456,12 @@ neb: maximum number of steps         (maxiter) =    5
 neb: number of images in path         (nbeads) =    5
 neb: number of histories               (nhist) =   10
 neb: number of atoms                           =    6
+neb: system type                               =    0
 neb: NEB spring constant in a.u.      (kbeads) =   0.001000
 neb: NEB algorithm                 (algorithm) =    3 (QN Fixed Point - Damped Verlet)
 neb: NEB movecs filename                       = neb-fch3cl.movecs                                                               
+neb: First Replica = frozen
+neb: Last Replica  = frozen
 
 
  neb: Calculating Initial Path Energy
@@ -543,33 +551,20 @@ neb: NEB movecs filename                       = neb-fch3cl.movecs
  Cl                          3-21g                   7       13   4s3p
 
 
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
 
  solvent accessible surface
  --------------------------
@@ -582,19 +577,33 @@ neb: NEB movecs filename                       = neb-fch3cl.movecs
      5   -2.04331657    1.35250720    0.04541360     1.300
      6    0.46153251   -3.72476676   -0.00325575     2.050
  number of segments per atom =         32
- number of   points per atom =        640
+ number of   points per atom =         32
  atom (   nspa,  nppa )
  ----------------------
-    1 (     20,   177 )     177
-    2 (     24,   361 )     361
-    3 (     10,   146 )     146
-    4 (     10,   141 )     141
-    5 (     14,   135 )     135
-    6 (     28,   518 )     518
- number of -cosmo- surface points =      106
- molecular surface =     91.618 angstrom**2
- molecular volume  =     56.566 angstrom**3
- G(cav/disp)       =      1.318 kcal/mol
+    1 (     17,     0 )       0
+    2 (     22,     0 )       0
+    3 (     15,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      111
+ molecular surface =    106.951 angstrom**2
+ molecular volume  =     65.825 angstrom**3
+ G(cav/disp)       =      1.395 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
  ...... end of -cosmo- initialization ......
 
 
@@ -630,7 +639,7 @@ neb: NEB movecs filename                       = neb-fch3cl.movecs
 
 
 
- Forming initial guess at       0.1s
+ Forming initial guess at       1.8s
 
 
       Superposition of Atomic Density Guess
@@ -650,7 +659,7 @@ neb: NEB movecs filename                       = neb-fch3cl.movecs
  LUMO         =       0.448531
 
 
- Starting SCF solution at       0.2s
+ Starting SCF solution at       1.8s
 
 
 
@@ -664,257 +673,243 @@ neb: NEB movecs filename                       = neb-fch3cl.movecs
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.757D+04 #integrals = 1.605D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6863783992  1.23D+00  3.23D-01      0.3
-                 2     -595.7603092506  1.96D-01  8.11D-02      0.4
-                 3     -595.7626695030  9.03D-03  2.72D-03      0.5
-                 4     -595.7626702893  2.94D-04  1.40D-04      0.5
-                 5     -595.7626699730  3.40D-05  1.57D-05      0.6
-                 6     -595.7626700026  3.69D-06  1.37D-06      0.7
-                 7     -595.7626700075  4.41D-07  1.82D-07      0.7
+                 1     -595.6877990014  1.23D+00  3.23D-01      1.8
+                 2     -595.7620948620  1.96D-01  8.06D-02      1.9
+                 3     -595.7645040941  9.01D-03  2.62D-03      2.0
+                 4     -595.7645111594  1.64D-04  1.04D-04      2.2
+                 5     -595.7645111659  1.65D-05  1.06D-05      2.4
+                 6     -595.7645111659  1.86D-06  1.13D-06      2.5
+                 7     -595.7645111675  2.38D-07  1.20D-07      2.6
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7626700075
- (electrostatic) solvation energy =       595.7626700075 (******** kcal/mol)
+                 sol phase energy =      -595.7645111675
+ (electrostatic) solvation energy =       595.7645111675 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.762670007457
-      One-electron energy =   -999.411384293413
-      Two-electron energy =    317.096668417978
+         Total SCF energy =   -595.764511167506
+      One-electron energy =   -999.487017821954
+      Two-electron energy =    317.097923033605
  Nuclear repulsion energy =     80.043557269373
-             COSMO energy =      6.508488598605
+             COSMO energy =      6.581026351470
 
-        Time for solution =      0.6s
+        Time for solution =      0.8s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9712
-    2  -26.1129
-    3  -11.2257
-    4  -10.3602
-    5   -7.8231
-    6   -7.8231
-    7   -7.8230
-    8   -1.5410
-    9   -0.9456
-   10   -0.9307
-   11   -0.6631
-   12   -0.6629
-   13   -0.6261
-   14   -0.5100
-   15   -0.5095
-   16   -0.3612
-   17   -0.3611
-   18   -0.3585
-   19    0.2998
-   20    0.3582
-   21    0.3616
-   22    0.3630
-   23    0.7411
-   24    0.8643
-   25    0.8698
-   26    0.8719
-   27    0.9479
-   28    0.9517
+    1 -103.9766
+    2  -26.1117
+    3  -11.2243
+    4  -10.3656
+    5   -7.8285
+    6   -7.8285
+    7   -7.8285
+    8   -1.5396
+    9   -0.9489
+   10   -0.9315
+   11   -0.6615
+   12   -0.6614
+   13   -0.6250
+   14   -0.5083
+   15   -0.5083
+   16   -0.3667
+   17   -0.3666
+   18   -0.3640
+   19    0.3013
+   20    0.3590
+   21    0.3633
+   22    0.3636
+   23    0.7364
+   24    0.8608
+   25    0.8650
+   26    0.8672
+   27    0.9505
+   28    0.9525
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    9  Occ=2.000000D+00  E=-9.456214D-01
-              MO Center=  8.1D-02, -5.8D-01,  3.0D-03, r^2= 3.5D+00
+ Vector    9  Occ=2.000000D+00  E=-9.489229D-01
+              MO Center=  1.5D-01, -1.2D+00,  1.1D-03, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.420839  6 Cl s                 30      0.417532  6 Cl s          
-     6      0.368100  1 C  s                 26     -0.349180  6 Cl s          
-    15     -0.179986  2 F  s          
+    34      0.488112  6 Cl s                 30      0.482187  6 Cl s          
+    26     -0.403778  6 Cl s                  6      0.272517  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.307033D-01
-              MO Center=  2.7D-02, -1.1D-01,  5.0D-03, r^2= 3.8D+00
+ Vector   10  Occ=2.000000D+00  E=-9.315477D-01
+              MO Center= -4.8D-02,  5.0D-01,  8.0D-03, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.438593  1 C  s                 34     -0.377030  6 Cl s          
-    30     -0.365027  6 Cl s                 26      0.307464  6 Cl s          
-    15     -0.216624  2 F  s                  2      0.160953  1 C  s          
-     1     -0.151774  1 C  s          
+     6      0.503681  1 C  s                 34     -0.284726  6 Cl s          
+    30     -0.273928  6 Cl s                 15     -0.247624  2 F  s          
+    26      0.231141  6 Cl s                  2      0.185185  1 C  s          
+     1     -0.174592  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.631200D-01
-              MO Center= -2.8D-01,  1.9D+00, -6.2D-02, r^2= 1.3D+00
+ Vector   11  Occ=2.000000D+00  E=-6.614737D-01
+              MO Center= -2.9D-01,  2.0D+00,  5.7D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.361237  2 F  px                12      0.336257  2 F  px         
-     3      0.226130  1 C  px                 7      0.223500  1 C  px         
-    18     -0.205099  2 F  pz                14     -0.190733  2 F  pz         
+    16      0.376329  2 F  px                12      0.349940  2 F  px         
+     3      0.233680  1 C  px                 7      0.229150  1 C  px         
+    18      0.177625  2 F  pz                14      0.165200  2 F  pz         
 
- Vector   12  Occ=2.000000D+00  E=-6.628889D-01
-              MO Center= -2.1D-01,  2.0D+00,  6.1D-02, r^2= 1.3D+00
+ Vector   12  Occ=2.000000D+00  E=-6.614331D-01
+              MO Center= -2.0D-01,  2.0D+00, -5.7D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.366551  2 F  pz                14      0.340844  2 F  pz         
-     5      0.228013  1 C  pz                 9      0.223681  1 C  pz         
-    16      0.202430  2 F  px                12      0.188300  2 F  px         
+    18      0.380882  2 F  pz                14      0.354290  2 F  pz         
+     5      0.236927  1 C  pz                 9      0.232594  1 C  pz         
+    16     -0.176392  2 F  px                12     -0.164054  2 F  px         
 
- Vector   13  Occ=2.000000D+00  E=-6.260892D-01
-              MO Center= -2.7D-01,  2.1D+00, -2.1D-03, r^2= 1.3D+00
+ Vector   13  Occ=2.000000D+00  E=-6.250370D-01
+              MO Center= -2.7D-01,  2.1D+00, -2.4D-03, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.485445  2 F  py                13      0.410909  2 F  py         
-     4     -0.272988  1 C  py                15      0.154712  2 F  s          
+    17      0.486158  2 F  py                13      0.411548  2 F  py         
+     4     -0.272647  1 C  py                15      0.154910  2 F  s          
 
- Vector   14  Occ=2.000000D+00  E=-5.100141D-01
-              MO Center= -1.4D-01,  1.7D+00, -1.5D-01, r^2= 1.6D+00
+ Vector   14  Occ=2.000000D+00  E=-5.083335D-01
+              MO Center= -5.7D-02,  1.7D+00, -6.6D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.367256  2 F  pz                14      0.308787  2 F  pz         
-     5     -0.253426  1 C  pz                16     -0.242925  2 F  px         
-    22      0.240906  4 H  s                 21      0.228145  4 H  s          
-    12     -0.204047  2 F  px                 3      0.167116  1 C  px         
+    18      0.431127  2 F  pz                14      0.362362  2 F  pz         
+     5     -0.298363  1 C  pz                22      0.228638  4 H  s          
+    21      0.218489  4 H  s                 20     -0.177274  3 H  s          
+    19     -0.169268  3 H  s                  9     -0.157499  1 C  pz         
 
- Vector   15  Occ=2.000000D+00  E=-5.095200D-01
-              MO Center= -2.6D-01,  1.7D+00,  1.6D-01, r^2= 1.6D+00
+ Vector   15  Occ=2.000000D+00  E=-5.082743D-01
+              MO Center= -3.5D-01,  1.7D+00,  7.5D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.362167  2 F  px                12      0.304217  2 F  px         
-     3     -0.250741  1 C  px                18      0.244352  2 F  pz         
-    20     -0.215216  3 H  s                 14      0.205348  2 F  pz         
-    19     -0.205945  3 H  s                 24      0.196354  5 H  s          
-    23      0.189721  5 H  s                  5     -0.169397  1 C  pz         
+    16      0.425636  2 F  px                12      0.357708  2 F  px         
+     3     -0.294925  1 C  px                24      0.234465  5 H  s          
+    23      0.223739  5 H  s                 20     -0.162236  3 H  s          
+     7     -0.155683  1 C  px                19     -0.154950  3 H  s          
 
- Vector   16  Occ=2.000000D+00  E=-3.611676D-01
-              MO Center=  2.4D-01, -2.0D+00, -1.5D-03, r^2= 1.3D+00
+ Vector   16  Occ=2.000000D+00  E=-3.667299D-01
+              MO Center=  2.4D-01, -2.0D+00, -1.6D-03, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.573494  6 Cl pz                33      0.543335  6 Cl pz         
-    29     -0.260027  6 Cl pz         
+    37      0.580470  6 Cl pz                33      0.549846  6 Cl pz         
+    29     -0.263154  6 Cl pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.611422D-01
+ Vector   17  Occ=2.000000D+00  E=-3.666282D-01
               MO Center=  2.4D-01, -2.0D+00, -1.8D-03, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.570945  6 Cl px                31      0.540962  6 Cl px         
-    27     -0.258889  6 Cl px         
+    35      0.579953  6 Cl px                31      0.549612  6 Cl px         
+    27     -0.263017  6 Cl px         
 
- Vector   18  Occ=2.000000D+00  E=-3.584931D-01
+ Vector   18  Occ=2.000000D+00  E=-3.639533D-01
               MO Center=  2.4D-01, -1.9D+00, -1.9D-03, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.575179  6 Cl py                32      0.552281  6 Cl py         
-    28     -0.263567  6 Cl py         
+    36      0.577396  6 Cl py                32      0.554519  6 Cl py         
+    28     -0.264621  6 Cl py         
 
- Vector   19  Occ=0.000000D+00  E= 2.997967D-01
-              MO Center= -8.0D-02,  9.7D-01,  6.3D-03, r^2= 3.0D+00
+ Vector   19  Occ=0.000000D+00  E= 3.012988D-01
+              MO Center= -9.2D-02,  9.7D-01,  2.1D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.906950  1 C  s                 22     -1.061141  4 H  s          
-    20     -1.037350  3 H  s                 24     -1.027643  5 H  s          
-     8     -0.882634  1 C  py                15      0.258538  2 F  s          
-     4     -0.205091  1 C  py         
+     6      1.906025  1 C  s                 20     -1.047487  3 H  s          
+    24     -1.042540  5 H  s                 22     -1.034612  4 H  s          
+     8     -0.884904  1 C  py                15      0.259250  2 F  s          
+     4     -0.206039  1 C  py         
 
- Vector   20  Occ=0.000000D+00  E= 3.582002D-01
-              MO Center=  4.6D-02,  1.2D+00, -8.5D-02, r^2= 2.3D+00
+ Vector   20  Occ=0.000000D+00  E= 3.589586D-01
+              MO Center= -9.4D-03,  1.2D+00,  6.0D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.277161  1 C  s                  8      0.742770  1 C  py         
-    22     -0.739997  4 H  s                 15     -0.654280  2 F  s          
-    17      0.514216  2 F  py                20     -0.482062  3 H  s          
-    13      0.250303  2 F  py                 4      0.243479  1 C  py         
-    30      0.232844  6 Cl s                  7      0.217411  1 C  px         
+     6      1.306014  1 C  s                  8      0.739816  1 C  py         
+    15     -0.666175  2 F  s                 20     -0.625704  3 H  s          
+    17      0.525318  2 F  py                22     -0.472997  4 H  s          
+    13      0.255350  2 F  py                30      0.243762  6 Cl s          
+     4      0.242270  1 C  py                32      0.164638  6 Cl py         
 
- Vector   21  Occ=0.000000D+00  E= 3.616084D-01
-              MO Center=  3.9D-01,  9.5D-01,  1.2D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.632952D-01
+              MO Center= -2.1D-01,  8.7D-01,  3.9D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.564216  3 H  s                 22     -1.429597  4 H  s          
-     9     -1.399703  1 C  pz                 5     -0.318259  1 C  pz         
-    18      0.168527  2 F  pz         
+    20      1.574035  3 H  s                 24     -1.323314  5 H  s          
+     7     -1.026696  1 C  px                 9     -0.940219  1 C  pz         
+    22     -0.446786  4 H  s                  3     -0.235253  1 C  px         
+     5     -0.214076  1 C  pz                 6      0.199933  1 C  s          
 
- Vector   22  Occ=0.000000D+00  E= 3.630133D-01
-              MO Center= -7.3D-01,  7.9D-01,  1.4D-02, r^2= 2.4D+00
+ Vector   22  Occ=0.000000D+00  E= 3.635875D-01
+              MO Center= -7.1D-02,  8.7D-01, -4.1D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.794785  5 H  s                  7      1.374534  1 C  px         
-    22     -0.747264  4 H  s                 20     -0.717736  3 H  s          
-     6     -0.331374  1 C  s                  3      0.314138  1 C  px         
-    15      0.158129  2 F  s                 17     -0.151259  2 F  py         
+    22      1.667321  4 H  s                 24     -1.188933  5 H  s          
+     9      1.043035  1 C  pz                 7     -0.935756  1 C  px         
+    20     -0.551147  3 H  s                  5      0.237196  1 C  pz         
+     3     -0.213409  1 C  px         
 
- Vector   23  Occ=0.000000D+00  E= 7.410816D-01
-              MO Center=  2.2D-01, -1.7D+00,  1.3D-03, r^2= 3.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.363902D-01
+              MO Center=  2.2D-01, -1.7D+00,  1.4D-03, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.751883  6 Cl s                 34     -1.614849  6 Cl s          
-    26     -0.418467  6 Cl s                  6     -0.403448  1 C  s          
-     4     -0.272477  1 C  py                 8      0.166559  1 C  py         
-    24      0.156932  5 H  s          
+    30      1.754275  6 Cl s                 34     -1.617688  6 Cl s          
+    26     -0.418866  6 Cl s                  6     -0.409036  1 C  s          
+     4     -0.267313  1 C  py                24      0.159306  5 H  s          
+     8      0.158489  1 C  py         
 
- Vector   24  Occ=0.000000D+00  E= 8.643201D-01
-              MO Center=  1.3D-01, -1.1D+00, -7.9D-03, r^2= 4.0D+00
+ Vector   24  Occ=0.000000D+00  E= 8.608332D-01
+              MO Center=  1.3D-01, -1.1D+00, -1.0D-02, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.025961  6 Cl py                36     -0.919365  6 Cl py         
-     4     -0.513411  1 C  py                 8      0.409432  1 C  py         
-     6     -0.359001  1 C  s                 28     -0.300371  6 Cl py         
-    34      0.198460  6 Cl s                 30     -0.197153  6 Cl s          
-    19      0.157784  3 H  s          
+    32      1.027753  6 Cl py                36     -0.923287  6 Cl py         
+     4     -0.506829  1 C  py                 8      0.399106  1 C  py         
+     6     -0.367895  1 C  s                 28     -0.300702  6 Cl py         
+    34      0.184268  6 Cl s                 30     -0.182737  6 Cl s          
+    19      0.159435  3 H  s                 33      0.156883  6 Cl pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.698086D-01
-              MO Center=  1.9D-01, -1.6D+00,  1.5D-03, r^2= 3.0D+00
+ Vector   25  Occ=0.000000D+00  E= 8.649657D-01
+              MO Center=  1.9D-01, -1.6D+00,  5.0D-03, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.134196  6 Cl pz                37     -1.049647  6 Cl pz         
-     9     -0.493938  1 C  pz                29     -0.329531  6 Cl pz         
-    31      0.288842  6 Cl px                35     -0.266924  6 Cl px         
-    19      0.215412  3 H  s                 21     -0.188418  4 H  s          
-     5      0.159042  1 C  pz         
+    33      1.143849  6 Cl pz                37     -1.059203  6 Cl pz         
+     9     -0.467517  1 C  pz                29     -0.332281  6 Cl pz         
+    31      0.269590  6 Cl px                35     -0.249195  6 Cl px         
+    19      0.197690  3 H  s                 21     -0.185832  4 H  s          
 
- Vector   26  Occ=0.000000D+00  E= 8.718609D-01
-              MO Center=  2.3D-01, -1.6D+00,  5.6D-03, r^2= 2.9D+00
+ Vector   26  Occ=0.000000D+00  E= 8.672496D-01
+              MO Center=  2.3D-01, -1.7D+00,  4.0D-03, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.141042  6 Cl px                35     -1.057434  6 Cl px         
-     7     -0.481808  1 C  px                27     -0.331392  6 Cl px         
-    33     -0.294686  6 Cl pz                37      0.273154  6 Cl pz         
-    23     -0.245667  5 H  s                 24     -0.172705  5 H  s          
-    21      0.154013  4 H  s          
+    31      1.157902  6 Cl px                35     -1.073974  6 Cl px         
+     7     -0.449191  1 C  px                27     -0.336208  6 Cl px         
+    33     -0.272504  6 Cl pz                37      0.252796  6 Cl pz         
+    23     -0.228516  5 H  s                 24     -0.169919  5 H  s          
 
- Vector   27  Occ=0.000000D+00  E= 9.479319D-01
-              MO Center=  1.8D-02,  9.8D-01,  5.3D-02, r^2= 2.8D+00
+ Vector   27  Occ=0.000000D+00  E= 9.505297D-01
+              MO Center=  6.3D-03,  1.0D+00,  7.5D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.354142  1 C  px                 3     -0.729124  1 C  px         
-    23      0.520619  5 H  s                 31      0.383601  6 Cl px         
-    35     -0.378291  6 Cl px                21     -0.348168  4 H  s          
-     9     -0.246025  1 C  pz                19     -0.188111  3 H  s          
-     8      0.183308  1 C  py                16     -0.153097  2 F  px         
+     7      1.343719  1 C  px                 3     -0.718903  1 C  px         
+    23      0.521292  5 H  s                 21     -0.382210  4 H  s          
+     9     -0.358154  1 C  pz                31      0.342379  6 Cl px         
+    35     -0.339676  6 Cl px                 5      0.190904  1 C  pz         
+     8      0.184728  1 C  py                16     -0.151777  2 F  px         
 
- Vector   28  Occ=0.000000D+00  E= 9.517393D-01
-              MO Center= -2.2D-01,  9.2D-01, -3.9D-02, r^2= 2.9D+00
+ Vector   28  Occ=0.000000D+00  E= 9.524537D-01
+              MO Center= -2.2D-01,  9.7D-01, -5.9D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.368222  1 C  pz                 5     -0.730804  1 C  pz         
-    19     -0.503092  3 H  s                 21      0.408340  4 H  s          
-    33      0.396840  6 Cl pz                37     -0.391826  6 Cl pz         
-     7      0.239956  1 C  px                18     -0.154374  2 F  pz         
+     9      1.354435  1 C  pz                 5     -0.721128  1 C  pz         
+    19     -0.522395  3 H  s                 21      0.382556  4 H  s          
+    33      0.364788  6 Cl pz                37     -0.361737  6 Cl pz         
+     7      0.351415  1 C  px                 3     -0.188704  1 C  px         
+    20     -0.154312  3 H  s                 18     -0.152929  2 F  pz         
 
 
  center of mass
@@ -932,12 +927,12 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.20   1.99  0.38  1.55  1.02  1.26
+    1 C    6     6.19   1.99  0.38  1.55  1.02  1.26
     2 F    9     9.45   1.98  0.44  2.46  1.55  3.02
     3 H    1     0.79   0.49  0.30
     4 H    1     0.79   0.49  0.30
-    5 H    1     0.78   0.49  0.29
-    6 Cl  17    17.99   2.00  1.96  5.91  1.04  2.93  1.00  3.15
+    5 H    1     0.79   0.49  0.30
+    6 Cl  17    17.99   2.00  1.96  5.91  1.04  2.94  1.00  3.15
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -946,19 +941,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.294055      0.000000     -0.000000
-     1   0 1 0      2.564037      0.000000      0.000000
-     1   0 0 1      0.024462      0.000000      0.000000
+     1   1 0 0     -0.282287      0.000000     -0.000000
+     1   0 1 0      2.570101      0.000000      0.000000
+     1   0 0 1      0.018635      0.000000      0.000000
 
-     2   2 0 0    -20.488865      0.000000     13.372170
-     2   1 1 0      2.847067      0.000000    -61.907807
-     2   1 0 1     -0.001206      0.000000      0.030250
-     2   0 2 0    -42.152168      0.000000    496.699604
-     2   0 1 1      0.058835      0.000000     -0.096830
-     2   0 0 2    -20.125926      0.000000      5.556443
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -20.496047      0.000000     13.372170
+     2   1 1 0      2.860236      0.000000    -61.907807
+     2   1 0 1     -0.007007      0.000000      0.030250
+     2   0 2 0    -42.132511      0.000000    496.699604
+     2   0 1 1      0.049247      0.000000     -0.096830
+     2   0 0 2    -20.121747      0.000000      5.556443
 
                               NWChem Gradients Module
                               -----------------------
@@ -975,50 +967,37 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.245602   2.299845   0.021575    0.049662   0.047683  -0.008170
-   2 F      -0.659846   4.953599  -0.019170   -0.000266   0.000047   0.000189
-   3 H       0.811911   1.822791   1.691846    0.000112   0.000054  -0.000197
-   4 H       0.797577   1.764276  -1.638828   -0.049093  -0.050625   0.008009
-   5 H      -2.043317   1.352507   0.045414    0.000107   0.000146   0.000172
-   6 Cl      0.461533  -3.724767  -0.003256   -0.000522   0.002695  -0.000003
+   1 C      -0.245602   2.299845   0.021575    0.000577  -0.003098  -0.000340
+   2 F      -0.659846   4.953599  -0.019170   -0.000137   0.000030   0.000123
+   3 H       0.811911   1.822791   1.691846   -0.000099   0.000150   0.000034
+   4 H       0.797577   1.764276  -1.638828   -0.000125  -0.000171   0.000196
+   5 H      -2.043317   1.352507   0.045414    0.000251  -0.000153   0.000048
+   6 Cl      0.461533  -3.724767  -0.003256   -0.000467   0.003241  -0.000061
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.35   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.35   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     1
- neb: final energy  -595.76267000745702     
+ neb: final energy  -595.76451116750650     
  neb: running bead                     2
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
 
  solvent accessible surface
  --------------------------
@@ -1031,19 +1010,33 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      5   -2.15110399    1.13295066   -0.18283104     1.300
      6    0.56821798   -3.29391590    0.26562898     2.050
  number of segments per atom =         32
- number of   points per atom =        640
+ number of   points per atom =         32
  atom (   nspa,  nppa )
  ----------------------
-    1 (     19,   180 )     180
-    2 (     24,   397 )     397
-    3 (      8,    99 )      99
-    4 (      9,   141 )     141
-    5 (     14,   135 )     135
-    6 (     28,   498 )     498
- number of -cosmo- surface points =      102
- molecular surface =     90.735 angstrom**2
- molecular volume  =     56.119 angstrom**3
- G(cav/disp)       =      1.314 kcal/mol
+    1 (     19,     0 )       0
+    2 (     23,     0 )       0
+    3 (     11,     0 )       0
+    4 (     14,     0 )       0
+    5 (     14,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      109
+ molecular surface =    107.833 angstrom**2
+ molecular volume  =     66.632 angstrom**3
+ G(cav/disp)       =      1.399 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
  ...... end of -cosmo- initialization ......
 
 
@@ -1079,7 +1072,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at       1.3s
+ Forming initial guess at       2.8s
 
 
  Loading old vectors from job with title :
@@ -1087,7 +1080,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at       1.3s
+ Starting SCF solution at       2.8s
 
 
 
@@ -1100,267 +1093,250 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 102
-rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 102
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.892D+04 #integrals = 1.689D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6253626637  9.40D-01  3.30D-01      1.3
-                 2     -595.6792559438  2.69D-01  9.87D-02      1.4
-                 3     -595.6876943926  2.03D-02  1.05D-02      1.4
-                 4     -595.6877320596  1.19D-03  7.21D-04      1.5
-                 5     -595.6877318056  1.74D-04  8.84D-05      1.6
-                 6     -595.6877315026  2.75D-05  1.21D-05      1.7
-                 7     -595.6877315422  2.63D-06  1.20D-06      1.7
-                 8     -595.6877314812  3.43D-07  1.38D-07      1.8
+                 1     -595.6260712542  9.39D-01  3.33D-01      2.8
+                 2     -595.6799375536  2.69D-01  9.84D-02      2.9
+                 3     -595.6884044333  2.04D-02  1.07D-02      3.0
+                 4     -595.6884465925  1.27D-03  7.78D-04      3.2
+                 5     -595.6884469265  1.94D-04  1.02D-04      3.4
+                 6     -595.6884469341  3.25D-05  1.58D-05      3.6
+                 7     -595.6884469318  5.52D-06  2.55D-06      3.8
+                 8     -595.6884469334  9.51D-07  4.44D-07      3.9
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6877314812
- (electrostatic) solvation energy =       595.6877314812 (******** kcal/mol)
+                 sol phase energy =      -595.6884469334
+ (electrostatic) solvation energy =       595.6884469334 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.687731481169
-      One-electron energy =   -999.734576901257
-      Two-electron energy =    317.583596805741
+         Total SCF energy =   -595.688446933399
+      One-electron energy =   -999.808120040691
+      Two-electron energy =    317.584988878070
  Nuclear repulsion energy =     79.959634419108
-             COSMO energy =      6.503614195239
+             COSMO energy =      6.575049810114
 
-        Time for solution =      0.6s
+        Time for solution =      1.1s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9779
-    2  -26.0331
-    3  -11.2310
-    4  -10.3668
-    5   -7.8297
-    6   -7.8295
-    7   -7.8295
-    8   -1.4222
-    9   -0.9676
-   10   -0.9351
-   11   -0.6552
-   12   -0.6087
-   13   -0.5120
-   14   -0.5041
-   15   -0.4862
-   16   -0.3671
-   17   -0.3667
-   18   -0.3613
-   19    0.2022
-   20    0.3122
-   21    0.3581
-   22    0.3874
-   23    0.7377
-   24    0.8474
-   25    0.8594
-   26    0.8982
-   27    0.9267
-   28    0.9436
+    1 -103.9810
+    2  -26.0340
+    3  -11.2318
+    4  -10.3699
+    5   -7.8328
+    6   -7.8326
+    7   -7.8326
+    8   -1.4229
+    9   -0.9694
+   10   -0.9374
+   11   -0.6561
+   12   -0.6095
+   13   -0.5129
+   14   -0.5048
+   15   -0.4872
+   16   -0.3702
+   17   -0.3699
+   18   -0.3643
+   19    0.2012
+   20    0.3115
+   21    0.3574
+   22    0.3865
+   23    0.7349
+   24    0.8451
+   25    0.8567
+   26    0.8954
+   27    0.9252
+   28    0.9426
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.422233D+00
+ Vector    8  Occ=2.000000D+00  E=-1.422932D+00
               MO Center= -1.6D-01,  2.7D+00,  3.3D-01, r^2= 4.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.796070  2 F  s                 10     -0.249653  2 F  s          
-    11      0.237916  2 F  s          
+    15      0.796075  2 F  s                 10     -0.249659  2 F  s          
+    11      0.237944  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-9.675811D-01
-              MO Center=  2.5D-02,  4.4D-02,  3.4D-02, r^2= 2.7D+00
+ Vector    9  Occ=2.000000D+00  E=-9.694210D-01
+              MO Center=  3.9D-02, -4.5D-02,  4.0D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.461693  1 C  s                 30      0.328988  6 Cl s          
-    34      0.318231  6 Cl s                 26     -0.272136  6 Cl s          
-     2      0.180328  1 C  s                  1     -0.165660  1 C  s          
-    15     -0.150766  2 F  s          
+     6      0.449259  1 C  s                 30      0.343661  6 Cl s          
+    34      0.333877  6 Cl s                 26     -0.284629  6 Cl s          
+     2      0.175543  1 C  s                  1     -0.161268  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.351002D-01
-              MO Center=  1.6D-01, -7.6D-01,  9.1D-02, r^2= 2.9D+00
+ Vector   10  Occ=2.000000D+00  E=-9.374056D-01
+              MO Center=  1.4D-01, -6.7D-01,  8.6D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.467315  6 Cl s                 30      0.446545  6 Cl s          
-    26     -0.377444  6 Cl s                  6     -0.360704  1 C  s          
+    34      0.456379  6 Cl s                 30      0.435275  6 Cl s          
+     6     -0.376268  1 C  s                 26     -0.368108  6 Cl s          
 
- Vector   11  Occ=2.000000D+00  E=-6.552018D-01
+ Vector   11  Occ=2.000000D+00  E=-6.560941D-01
               MO Center= -1.3D-01,  1.2D+00,  2.4D-02, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.328742  1 C  pz                19      0.236207  3 H  s          
-     9      0.227474  1 C  pz                 3      0.186288  1 C  px         
+     5      0.328577  1 C  pz                19      0.236321  3 H  s          
+     9      0.226986  1 C  pz                 3      0.186523  1 C  px         
 
- Vector   12  Occ=2.000000D+00  E=-6.087426D-01
+ Vector   12  Occ=2.000000D+00  E=-6.094519D-01
               MO Center= -2.3D-01,  1.1D+00, -1.9D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.317387  1 C  px                 7      0.264635  1 C  px         
-    21      0.208849  4 H  s                 23     -0.205301  5 H  s          
-     5     -0.190282  1 C  pz                16      0.173577  2 F  px         
-    12      0.159679  2 F  px                 9     -0.158428  1 C  pz         
+     3      0.317311  1 C  px                 7      0.264087  1 C  px         
+    21      0.209038  4 H  s                 23     -0.205417  5 H  s          
+     5     -0.190764  1 C  pz                16      0.173037  2 F  px         
+     9     -0.158551  1 C  pz                12      0.159268  2 F  px         
 
- Vector   13  Occ=2.000000D+00  E=-5.120216D-01
-              MO Center= -1.5D-01,  2.5D+00,  2.9D-01, r^2= 1.0D+00
+ Vector   13  Occ=2.000000D+00  E=-5.128555D-01
+              MO Center= -1.5D-01,  2.5D+00,  2.9D-01, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.482951  2 F  pz                14      0.412719  2 F  pz         
-    16      0.260008  2 F  px                12      0.222607  2 F  px         
-    17      0.154325  2 F  py                 8     -0.150934  1 C  py         
+    18      0.482124  2 F  pz                14      0.412019  2 F  pz         
+    16      0.261227  2 F  px                12      0.223658  2 F  px         
+    17      0.154214  2 F  py                 8     -0.151037  1 C  py         
 
- Vector   14  Occ=2.000000D+00  E=-5.040963D-01
+ Vector   14  Occ=2.000000D+00  E=-5.047513D-01
               MO Center= -1.8D-01,  2.4D+00,  2.4D-01, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.498254  2 F  px                12      0.425729  2 F  px         
-    18     -0.290516  2 F  pz                14     -0.248185  2 F  pz         
+    16      0.498037  2 F  px                12      0.425700  2 F  px         
+    18     -0.291337  2 F  pz                14     -0.248992  2 F  pz         
 
- Vector   15  Occ=2.000000D+00  E=-4.862445D-01
-              MO Center= -1.1D-01,  2.1D+00,  2.8D-01, r^2= 1.6D+00
+ Vector   15  Occ=2.000000D+00  E=-4.871536D-01
+              MO Center= -1.1D-01,  2.1D+00,  2.8D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.472512  2 F  py                13      0.395080  2 F  py         
-     8     -0.168404  1 C  py                18     -0.165667  2 F  pz         
-    16     -0.164449  2 F  px                 5      0.157928  1 C  pz         
+    17      0.472142  2 F  py                13      0.394834  2 F  py         
+     8     -0.168656  1 C  py                18     -0.166495  2 F  pz         
+    16     -0.163409  2 F  px                 5      0.157734  1 C  pz         
 
- Vector   16  Occ=2.000000D+00  E=-3.670538D-01
+ Vector   16  Occ=2.000000D+00  E=-3.701768D-01
               MO Center=  3.0D-01, -1.7D+00,  1.4D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.549895  6 Cl pz                33      0.523467  6 Cl pz         
-    29     -0.250254  6 Cl pz                35      0.187250  6 Cl px         
-    31      0.178269  6 Cl px         
+    37      0.580824  6 Cl pz                33      0.552981  6 Cl pz         
+    29     -0.264356  6 Cl pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.667097D-01
+ Vector   17  Occ=2.000000D+00  E=-3.699495D-01
               MO Center=  3.0D-01, -1.7D+00,  1.4D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.546260  6 Cl px                31      0.520510  6 Cl px         
-    27     -0.248778  6 Cl px                37     -0.186980  6 Cl pz         
-    33     -0.178111  6 Cl pz         
+    35      0.577419  6 Cl px                31      0.550057  6 Cl px         
+    27     -0.262918  6 Cl px         
 
- Vector   18  Occ=2.000000D+00  E=-3.613333D-01
-              MO Center=  2.8D-01, -1.5D+00,  1.5D-01, r^2= 2.1D+00
+ Vector   18  Occ=2.000000D+00  E=-3.643329D-01
+              MO Center=  2.8D-01, -1.5D+00,  1.5D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.570739  6 Cl py                32      0.541056  6 Cl py         
-    28     -0.258618  6 Cl py         
+    36      0.570510  6 Cl py                32      0.540922  6 Cl py         
+    28     -0.258536  6 Cl py         
 
- Vector   19  Occ=0.000000D+00  E= 2.021800D-01
+ Vector   19  Occ=0.000000D+00  E= 2.012040D-01
               MO Center= -1.8D-01,  1.4D+00, -4.4D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.682419  1 C  py                 4      0.403104  1 C  py         
-    17      0.404073  2 F  py                15     -0.317462  2 F  s          
-    13      0.255556  2 F  py                20      0.226931  3 H  s          
-     7     -0.200891  1 C  px                 9     -0.188604  1 C  pz         
+     8      0.682689  1 C  py                 4      0.402776  1 C  py         
+    17      0.404276  2 F  py                15     -0.317456  2 F  s          
+    13      0.255701  2 F  py                20      0.227553  3 H  s          
+     7     -0.200172  1 C  px                 9     -0.189102  1 C  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.121674D-01
-              MO Center= -2.8D-01,  7.1D-01, -4.1D-01, r^2= 3.1D+00
+ Vector   20  Occ=0.000000D+00  E= 3.114627D-01
+              MO Center= -2.9D-01,  7.1D-01, -4.0D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.260027  1 C  s                 22     -1.310892  4 H  s          
-    24     -1.279846  5 H  s                 20     -0.717496  3 H  s          
-     8     -0.443976  1 C  py                 9     -0.286156  1 C  pz         
-     1     -0.155442  1 C  s          
+     6      2.261834  1 C  s                 22     -1.303296  4 H  s          
+    24     -1.284552  5 H  s                 20     -0.722038  3 H  s          
+     8     -0.443715  1 C  py                 9     -0.280515  1 C  pz         
+     1     -0.155548  1 C  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.580715D-01
-              MO Center= -3.8D-01,  7.1D-01, -5.1D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.574090D-01
+              MO Center= -3.8D-01,  7.1D-01, -5.2D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.528823  5 H  s                 22      1.510696  4 H  s          
-     7     -1.197710  1 C  px                 9      0.717788  1 C  pz         
-     3     -0.267059  1 C  px                 8     -0.167499  1 C  py         
-     5      0.158840  1 C  pz         
+    24     -1.525133  5 H  s                 22      1.513993  4 H  s          
+     7     -1.199197  1 C  px                 9      0.714673  1 C  pz         
+     3     -0.267527  1 C  px                 8     -0.166357  1 C  py         
+     5      0.158836  1 C  pz         
 
- Vector   22  Occ=0.000000D+00  E= 3.874063D-01
+ Vector   22  Occ=0.000000D+00  E= 3.865062D-01
               MO Center=  3.0D-01,  1.0D+00,  7.0D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.476450  3 H  s                  9     -1.397359  1 C  pz         
-     6     -0.954563  1 C  s                  7     -0.797733  1 C  px         
-    24     -0.665099  5 H  s                 22     -0.618795  4 H  s          
-     8     -0.338840  1 C  py                 5     -0.213148  1 C  pz         
+    20      2.474565  3 H  s                  9     -1.398894  1 C  pz         
+     6     -0.949958  1 C  s                  7     -0.794387  1 C  px         
+    24     -0.663421  5 H  s                 22     -0.625078  4 H  s          
+     8     -0.339024  1 C  py                 5     -0.214151  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.376520D-01
+ Vector   23  Occ=0.000000D+00  E= 7.348982D-01
               MO Center=  3.1D-01, -1.7D+00,  1.5D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.751809  6 Cl s                 34     -1.603673  6 Cl s          
-    26     -0.420760  6 Cl s                  6     -0.368917  1 C  s          
-     4     -0.227402  1 C  py                36      0.194384  6 Cl py         
-    32     -0.192946  6 Cl py                20      0.157444  3 H  s          
+    30      1.752830  6 Cl s                 34     -1.604905  6 Cl s          
+    26     -0.420931  6 Cl s                  6     -0.371808  1 C  s          
+     4     -0.227531  1 C  py                36      0.190025  6 Cl py         
+    32     -0.188167  6 Cl py                20      0.159470  3 H  s          
 
- Vector   24  Occ=0.000000D+00  E= 8.473540D-01
-              MO Center=  5.6D-02, -7.0D-01, -4.3D-02, r^2= 3.6D+00
+ Vector   24  Occ=0.000000D+00  E= 8.451440D-01
+              MO Center=  6.3D-02, -7.4D-01, -3.7D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.971516  1 C  pz                33     -0.877402  6 Cl pz         
-    37      0.792182  6 Cl pz                 7      0.474108  1 C  px         
-    20     -0.419958  3 H  s                 19     -0.384515  3 H  s          
-    31     -0.363257  6 Cl px                 5     -0.351080  1 C  pz         
-    35      0.328564  6 Cl px                29      0.256499  6 Cl pz         
+     9      0.958530  1 C  pz                33     -0.891175  6 Cl pz         
+    37      0.805591  6 Cl pz                 7      0.460242  1 C  px         
+    20     -0.417761  3 H  s                 19     -0.378545  3 H  s          
+    31     -0.357422  6 Cl px                 5     -0.343896  1 C  pz         
+    35      0.323633  6 Cl px                29      0.260445  6 Cl pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.594347D-01
+ Vector   25  Occ=0.000000D+00  E= 8.566609D-01
               MO Center=  2.3D-01, -1.1D+00,  1.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.978867  6 Cl px                35     -0.895716  6 Cl px         
-     7     -0.647831  1 C  px                33     -0.470759  6 Cl pz         
-    37      0.430838  6 Cl pz                23     -0.284119  5 H  s          
-    27     -0.285155  6 Cl px                21      0.262036  4 H  s          
-     9      0.254550  1 C  pz                 3      0.252326  1 C  px         
+    31      0.989679  6 Cl px                35     -0.906200  6 Cl px         
+     7     -0.638885  1 C  px                33     -0.464387  6 Cl pz         
+    37      0.425326  6 Cl pz                27     -0.288260  6 Cl px         
+    23     -0.279963  5 H  s                 21      0.254852  4 H  s          
+     3      0.245875  1 C  px                 9      0.239129  1 C  pz         
 
- Vector   26  Occ=0.000000D+00  E= 8.981708D-01
+ Vector   26  Occ=0.000000D+00  E= 8.954180D-01
               MO Center=  2.2D-01, -1.2D+00,  1.1D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.031633  6 Cl py                36     -0.930170  6 Cl py         
-     6     -0.355981  1 C  s                  4     -0.346396  1 C  py         
-    31     -0.323526  6 Cl px                33     -0.302906  6 Cl pz         
-    28     -0.300627  6 Cl py                35      0.300198  6 Cl px         
-    37      0.285377  6 Cl pz                 8      0.194267  1 C  py         
+    32      1.036313  6 Cl py                36     -0.935559  6 Cl py         
+     6     -0.356114  1 C  s                  4     -0.344440  1 C  py         
+    31     -0.319636  6 Cl px                28     -0.301910  6 Cl py         
+    33     -0.298898  6 Cl pz                35      0.296650  6 Cl px         
+    37      0.281582  6 Cl pz                 8      0.192108  1 C  py         
 
- Vector   27  Occ=0.000000D+00  E= 9.267023D-01
-              MO Center= -4.4D-02, -4.5D-02, -1.3D-01, r^2= 4.0D+00
+ Vector   27  Occ=0.000000D+00  E= 9.252408D-01
+              MO Center= -5.2D-02, -6.2D-03, -1.4D-01, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.067889  1 C  pz                 7      0.680393  1 C  px         
-    33      0.597447  6 Cl pz                37     -0.593943  6 Cl pz         
-     5     -0.501217  1 C  pz                32      0.391493  6 Cl py         
-    36     -0.381748  6 Cl py                19     -0.374983  3 H  s          
-     3     -0.335485  1 C  px                31      0.331365  6 Cl px         
+     9      1.083201  1 C  pz                 7      0.686903  1 C  px         
+    33      0.588558  6 Cl pz                37     -0.586056  6 Cl pz         
+     5     -0.507108  1 C  pz                19     -0.382158  3 H  s          
+    32      0.381203  6 Cl py                36     -0.372890  6 Cl py         
+     3     -0.338118  1 C  px                31      0.325606  6 Cl px         
 
- Vector   28  Occ=0.000000D+00  E= 9.435827D-01
-              MO Center= -3.5D-02,  5.0D-01,  5.9D-02, r^2= 3.5D+00
+ Vector   28  Occ=0.000000D+00  E= 9.426483D-01
+              MO Center= -3.8D-02,  5.3D-01,  5.8D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.039435  1 C  px                 9     -0.685479  1 C  pz         
-     3     -0.574920  1 C  px                35     -0.497272  6 Cl px         
-    31      0.488410  6 Cl px                21     -0.445186  4 H  s          
-    23      0.416613  5 H  s                  5      0.373900  1 C  pz         
-    37      0.334054  6 Cl pz                33     -0.329359  6 Cl pz         
+     7      1.047729  1 C  px                 9     -0.687976  1 C  pz         
+     3     -0.578019  1 C  px                35     -0.487313  6 Cl px         
+    31      0.477447  6 Cl px                21     -0.448458  4 H  s          
+    23      0.420433  5 H  s                  5      0.374781  1 C  pz         
+    37      0.326123  6 Cl pz                33     -0.320812  6 Cl pz         
 
 
  center of mass
@@ -1378,12 +1354,12 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.31   1.99  0.41  1.50  1.08  1.34
+    1 C    6     6.31   1.99  0.41  1.50  1.08  1.33
     2 F    9     9.50   1.98  0.44  2.43  1.55  3.09
     3 H    1     0.72   0.55  0.17
     4 H    1     0.75   0.48  0.27
-    5 H    1     0.75   0.48  0.26
-    6 Cl  17    17.96   2.00  1.96  5.91  1.05  2.94  0.99  3.12
+    5 H    1     0.75   0.48  0.27
+    6 Cl  17    17.96   2.00  1.96  5.91  1.04  2.94  0.99  3.12
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -1392,19 +1368,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.542790      0.000000      4.284467
-     1   0 1 0      1.433220      0.000000      6.700930
-     1   0 0 1     -0.682594      0.000000      8.751348
+     1   1 0 0     -0.542710      0.000000      4.284467
+     1   0 1 0      1.437142      0.000000      6.700930
+     1   0 0 1     -0.683133      0.000000      8.751348
 
-     2   2 0 0    -20.135155      0.000000     12.353992
-     2   1 1 0      2.621574      0.000000    -49.421199
-     2   1 0 1     -0.040438      0.000000      1.009844
-     2   0 2 0    -43.112915      0.000000    453.608842
-     2   0 1 1     -0.747538      0.000000     13.188553
-     2   0 0 2    -20.021732      0.000000     10.599492
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -20.135945      0.000000     12.353992
+     2   1 1 0      2.617483      0.000000    -49.421199
+     2   1 0 1     -0.041226      0.000000      1.009844
+     2   0 2 0    -43.084012      0.000000    453.608842
+     2   0 1 1     -0.746745      0.000000     13.188553
+     2   0 0 2    -20.020744      0.000000     10.599492
 
                               NWChem Gradients Module
                               -----------------------
@@ -1421,50 +1394,37 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.307073   1.944714  -0.164114    0.047255  -0.065195   0.067812
-   2 F      -0.299239   5.151470   0.653034    0.016980   0.050614   0.041307
-   3 H       0.599558   1.996553   1.383807   -0.067988   0.037098  -0.107181
-   4 H       0.711896   1.536479  -1.857944   -0.003506  -0.016353   0.002284
-   5 H      -2.151104   1.132951  -0.182831    0.008293  -0.014111  -0.004390
-   6 Cl      0.568218  -3.293916   0.265629   -0.001034   0.007947   0.000168
+   1 C      -0.307073   1.944714  -0.164114    0.048225  -0.065572   0.067667
+   2 F      -0.299239   5.151470   0.653034    0.016443   0.050226   0.041358
+   3 H       0.599558   1.996553   1.383807   -0.067952   0.037127  -0.107196
+   4 H       0.711896   1.536479  -1.857944   -0.003557  -0.016292   0.002283
+   5 H      -2.151104   1.132951  -0.182831    0.007934  -0.014294  -0.004382
+   6 Cl      0.568218  -3.293916   0.265629   -0.001092   0.008806   0.000269
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     2
- neb: final energy  -595.68773148116929     
+ neb: final energy  -595.68844693339940     
  neb: running bead                     3
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
 
  solvent accessible surface
  --------------------------
@@ -1477,19 +1437,33 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      5   -2.25889141    0.91339412   -0.41107569     1.300
      6    0.67490345   -2.86306503    0.53451371     2.050
  number of segments per atom =         32
- number of   points per atom =        640
+ number of   points per atom =         32
  atom (   nspa,  nppa )
  ----------------------
-    1 (     21,   191 )     191
-    2 (     26,   438 )     438
-    3 (      8,    45 )      45
-    4 (     11,   146 )     146
-    5 (     14,   141 )     141
-    6 (     28,   480 )     480
+    1 (     19,     0 )       0
+    2 (     25,     0 )       0
+    3 (      8,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     27,     0 )       0
  number of -cosmo- surface points =      108
- molecular surface =     91.068 angstrom**2
- molecular volume  =     56.427 angstrom**3
- G(cav/disp)       =      1.315 kcal/mol
+ molecular surface =    108.696 angstrom**2
+ molecular volume  =     67.428 angstrom**3
+ G(cav/disp)       =      1.403 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
  ...... end of -cosmo- initialization ......
 
 
@@ -1525,7 +1499,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at       2.3s
+ Forming initial guess at       4.1s
 
 
  Loading old vectors from job with title :
@@ -1533,7 +1507,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at       2.3s
+ Starting SCF solution at       4.1s
 
 
 
@@ -1547,270 +1521,258 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.898D+04 #integrals = 1.759D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.5375276974  8.07D-01  2.31D-01      2.4
-                 2     -595.5988363553  3.23D-01  1.11D-01      2.5
-                 3     -595.6046862850  1.59D-01  6.18D-02      2.5
-                 4     -595.6063558975  6.56D-03  3.77D-03      2.6
-                 5     -595.6063655074  6.90D-04  5.17D-04      2.7
-                 6     -595.6063656330  1.25D-04  8.64D-05      2.8
-                 7     -595.6063656426  2.15D-05  1.38D-05      2.8
-                 8     -595.6063655791  3.26D-06  1.75D-06      2.9
-                 9     -595.6063655634  3.12D-07  1.21D-07      3.0
+                 1     -595.5380356243  8.07D-01  2.31D-01      4.2
+                 2     -595.5992470366  3.23D-01  1.12D-01      4.3
+                 3     -595.6051863551  1.59D-01  6.20D-02      4.3
+                 4     -595.6068854828  6.67D-03  3.88D-03      4.5
+                 5     -595.6068969213  7.27D-04  5.41D-04      4.6
+                 6     -595.6068970875  1.32D-04  9.24D-05      4.9
+                 7     -595.6068970998  2.42D-05  1.65D-05      5.1
+                 8     -595.6068971054  4.43D-06  2.97D-06      5.3
+                 9     -595.6068970955  8.01D-07  5.55D-07      5.4
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6063655634
- (electrostatic) solvation energy =       595.6063655634 (******** kcal/mol)
+                 sol phase energy =      -595.6068970955
+ (electrostatic) solvation energy =       595.6068970955 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.606365563411
-      One-electron energy =  -1000.664263024095
-      Two-electron energy =    318.292224673125
+         Total SCF energy =   -595.606897095457
+      One-electron energy =  -1000.717002296253
+      Two-electron energy =    318.294573574240
  Nuclear repulsion energy =     80.308674154549
-             COSMO energy =      6.456998633010
+             COSMO energy =      6.506857472008
 
-        Time for solution =      0.7s
+        Time for solution =      1.3s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0094
-    2  -25.8866
-    3  -11.2496
-    4  -10.3986
-    5   -7.8617
-    6   -7.8607
-    7   -7.8607
-    8   -1.3003
-    9   -1.0076
-   10   -0.9457
-   11   -0.6796
-   12   -0.6203
-   13   -0.4199
-   14   -0.4052
-   15   -0.4011
-   16   -0.3896
-   17   -0.3890
-   18   -0.3543
-   19    0.1078
-   20    0.3037
-   21    0.3444
-   22    0.4401
-   23    0.7365
-   24    0.8198
-   25    0.8353
-   26    0.9161
-   27    0.9292
-   28    0.9324
+    1 -104.0112
+    2  -25.8874
+    3  -11.2505
+    4  -10.4004
+    5   -7.8635
+    6   -7.8625
+    7   -7.8625
+    8   -1.3011
+    9   -1.0090
+   10   -0.9471
+   11   -0.6805
+   12   -0.6211
+   13   -0.4212
+   14   -0.4061
+   15   -0.4019
+   16   -0.3914
+   17   -0.3911
+   18   -0.3555
+   19    0.1072
+   20    0.3031
+   21    0.3439
+   22    0.4390
+   23    0.7348
+   24    0.8182
+   25    0.8336
+   26    0.9146
+   27    0.9284
+   28    0.9311
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.300304D+00
+ Vector    8  Occ=2.000000D+00  E=-1.301070D+00
               MO Center=  3.1D-02,  2.8D+00,  6.9D-01, r^2= 4.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.816506  2 F  s                 10     -0.251607  2 F  s          
-    11      0.232197  2 F  s          
+    15      0.816555  2 F  s                 10     -0.251616  2 F  s          
+    11      0.232192  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.007584D+00
-              MO Center=  7.1D-02, -2.4D-01,  5.0D-02, r^2= 2.2D+00
+ Vector    9  Occ=2.000000D+00  E=-1.008996D+00
+              MO Center=  7.4D-02, -2.6D-01,  5.4D-02, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.432888  1 C  s                 30      0.383507  6 Cl s          
-    34      0.347227  6 Cl s                 26     -0.312162  6 Cl s          
-     2      0.169997  1 C  s                  1     -0.154787  1 C  s          
+     6      0.428978  1 C  s                 30      0.386944  6 Cl s          
+    34      0.351121  6 Cl s                 26     -0.315147  6 Cl s          
+     2      0.168518  1 C  s                  1     -0.153434  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.457436D-01
-              MO Center=  1.2D-01, -4.0D-01,  9.8D-02, r^2= 2.6D+00
+ Vector   10  Occ=2.000000D+00  E=-9.470818D-01
+              MO Center=  1.1D-01, -3.8D-01,  9.4D-02, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34     -0.437043  6 Cl s                  6      0.422050  1 C  s          
-    30     -0.410790  6 Cl s                 26      0.346977  6 Cl s          
-     2      0.171133  1 C  s                  1     -0.150824  1 C  s          
+    34     -0.434184  6 Cl s                  6      0.426005  1 C  s          
+    30     -0.407343  6 Cl s                 26      0.344236  6 Cl s          
+     2      0.172658  1 C  s                  1     -0.152208  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.795512D-01
-              MO Center= -1.6D-01,  9.2D-01, -9.1D-02, r^2= 1.2D+00
+ Vector   11  Occ=2.000000D+00  E=-6.804998D-01
+              MO Center= -1.6D-01,  9.2D-01, -9.0D-02, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.355887  1 C  pz                19      0.258340  3 H  s          
-     9      0.245877  1 C  pz                 3      0.194400  1 C  px         
+     5      0.355600  1 C  pz                19      0.258393  3 H  s          
+     9      0.245999  1 C  pz                 3      0.194846  1 C  px         
 
- Vector   12  Occ=2.000000D+00  E=-6.203485D-01
+ Vector   12  Occ=2.000000D+00  E=-6.211464D-01
               MO Center= -2.8D-01,  7.2D-01, -3.8D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.352065  1 C  px                 7      0.258611  1 C  px         
-    21      0.233326  4 H  s                 23     -0.228818  5 H  s          
-     5     -0.210572  1 C  pz                22      0.165705  4 H  s          
-    24     -0.161752  5 H  s                  9     -0.154669  1 C  pz         
+     3      0.351858  1 C  px                 7      0.257673  1 C  px         
+    21      0.233710  4 H  s                 23     -0.228697  5 H  s          
+     5     -0.211136  1 C  pz                22      0.165395  4 H  s          
+    24     -0.162349  5 H  s                  9     -0.155445  1 C  pz         
 
- Vector   13  Occ=2.000000D+00  E=-4.199131D-01
-              MO Center=  1.7D-01,  1.6D-01,  3.3D-01, r^2= 4.9D+00
+ Vector   13  Occ=2.000000D+00  E=-4.211699D-01
+              MO Center=  1.8D-01,  1.2D-01,  3.3D-01, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.402722  6 Cl py                36      0.381055  6 Cl py         
-    17      0.238009  2 F  py                18      0.212793  2 F  pz         
-     8     -0.198879  1 C  py                13      0.196331  2 F  py         
-    28     -0.191585  6 Cl py                14      0.174221  2 F  pz         
+    32      0.405641  6 Cl py                36      0.384502  6 Cl py         
+    17      0.237175  2 F  py                18      0.206583  2 F  pz         
+     8     -0.196753  1 C  py                13      0.195721  2 F  py         
+    28     -0.192984  6 Cl py                14      0.169301  2 F  pz         
 
- Vector   14  Occ=2.000000D+00  E=-4.051892D-01
-              MO Center=  3.5D-02,  2.7D+00,  6.9D-01, r^2= 7.7D-01
+ Vector   14  Occ=2.000000D+00  E=-4.061053D-01
+              MO Center=  3.6D-02,  2.7D+00,  6.9D-01, r^2= 8.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.538803  2 F  px                12      0.438593  2 F  px         
-    18     -0.315938  2 F  pz                14     -0.257152  2 F  pz         
+    16      0.542374  2 F  px                12      0.441359  2 F  px         
+    18     -0.309654  2 F  pz                14     -0.252076  2 F  pz         
 
- Vector   15  Occ=2.000000D+00  E=-4.010868D-01
-              MO Center=  5.6D-02,  2.5D+00,  6.6D-01, r^2= 1.9D+00
+ Vector   15  Occ=2.000000D+00  E=-4.019306D-01
+              MO Center=  5.9D-02,  2.4D+00,  6.5D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.414610  2 F  pz                14      0.337852  2 F  pz         
-    17     -0.317668  2 F  py                16      0.289690  2 F  px         
-    13     -0.265133  2 F  py                20      0.251407  3 H  s          
-    12      0.237017  2 F  px                 6     -0.224643  1 C  s          
+    18      0.417723  2 F  pz                14      0.340470  2 F  pz         
+    17     -0.316239  2 F  py                16      0.280336  2 F  px         
+    13     -0.263807  2 F  py                20      0.250422  3 H  s          
+    12      0.229364  2 F  px                 6     -0.224384  1 C  s          
 
- Vector   16  Occ=2.000000D+00  E=-3.896076D-01
-              MO Center=  3.4D-01, -1.3D+00,  3.1D-01, r^2= 2.2D+00
+ Vector   16  Occ=2.000000D+00  E=-3.914194D-01
+              MO Center=  3.3D-01, -1.2D+00,  3.1D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.486478  6 Cl pz                33      0.481952  6 Cl pz         
-    35      0.257180  6 Cl px                31      0.254254  6 Cl px         
-    29     -0.228399  6 Cl pz         
+    37      0.516891  6 Cl pz                33      0.511863  6 Cl pz         
+    29     -0.242584  6 Cl pz                35      0.183808  6 Cl px         
+    31      0.181268  6 Cl px         
 
- Vector   17  Occ=2.000000D+00  E=-3.890430D-01
-              MO Center=  3.5D-01, -1.4D+00,  2.8D-01, r^2= 1.5D+00
+ Vector   17  Occ=2.000000D+00  E=-3.910751D-01
+              MO Center=  3.5D-01, -1.4D+00,  2.8D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.493500  6 Cl px                31      0.490300  6 Cl px         
-    37     -0.269324  6 Cl pz                33     -0.267522  6 Cl pz         
-    27     -0.232172  6 Cl px         
+    35      0.524362  6 Cl px                31      0.520349  6 Cl px         
+    27     -0.246465  6 Cl px                37     -0.197947  6 Cl pz         
+    33     -0.196557  6 Cl pz         
 
- Vector   18  Occ=2.000000D+00  E=-3.542761D-01
-              MO Center=  1.5D-01,  1.2D+00,  5.3D-01, r^2= 5.2D+00
+ Vector   18  Occ=2.000000D+00  E=-3.554703D-01
+              MO Center=  1.5D-01,  1.2D+00,  5.4D-01, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.436767  2 F  py                36     -0.378495  6 Cl py         
-    13      0.351323  2 F  py                32     -0.336493  6 Cl py         
-    18      0.230830  2 F  pz                14      0.182106  2 F  pz         
-    28      0.161372  6 Cl py         
+    17      0.438612  2 F  py                36     -0.375726  6 Cl py         
+    13      0.352845  2 F  py                32     -0.333779  6 Cl py         
+    18      0.232672  2 F  pz                14      0.183742  2 F  pz         
+    28      0.160052  6 Cl py         
 
- Vector   19  Occ=0.000000D+00  E= 1.077929D-01
+ Vector   19  Occ=0.000000D+00  E= 1.072094D-01
               MO Center= -1.5D-01,  8.2D-01, -1.0D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.678354  1 C  py                 4      0.421747  1 C  py         
-    36      0.295727  6 Cl py                32      0.193752  6 Cl py         
-    17      0.184195  2 F  py                 7     -0.178555  1 C  px         
-     9     -0.154490  1 C  pz         
+     8      0.678524  1 C  py                 4      0.422098  1 C  py         
+    36      0.294783  6 Cl py                32      0.193522  6 Cl py         
+    17      0.184116  2 F  py                 7     -0.178925  1 C  px         
+     9     -0.153281  1 C  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.036611D-01
-              MO Center= -4.1D-01,  5.6D-01, -6.7D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 3.031118D-01
+              MO Center= -4.2D-01,  5.6D-01, -6.7D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.093318  1 C  s                 22     -1.394784  4 H  s          
-    24     -1.359284  5 H  s                  9     -0.538380  1 C  pz         
-     8     -0.350505  1 C  py                20     -0.275134  3 H  s          
-     7     -0.242064  1 C  px         
+     6      2.094495  1 C  s                 22     -1.387840  4 H  s          
+    24     -1.364723  5 H  s                  9     -0.534240  1 C  pz         
+     8     -0.349977  1 C  py                20     -0.277750  3 H  s          
+     7     -0.245829  1 C  px         
 
- Vector   21  Occ=0.000000D+00  E= 3.443807D-01
+ Vector   21  Occ=0.000000D+00  E= 3.438617D-01
               MO Center= -4.4D-01,  5.9D-01, -6.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.539314  5 H  s                 22      1.503241  4 H  s          
-     7     -1.210153  1 C  px                 9      0.699970  1 C  pz         
-     3     -0.264751  1 C  px                 8     -0.166634  1 C  py         
-     5      0.153195  1 C  pz         
+    24     -1.533098  5 H  s                 22      1.508827  4 H  s          
+     7     -1.208349  1 C  px                 9      0.702371  1 C  pz         
+     3     -0.264838  1 C  px                 8     -0.165070  1 C  py         
+     5      0.153891  1 C  pz         
 
- Vector   22  Occ=0.000000D+00  E= 4.400517D-01
+ Vector   22  Occ=0.000000D+00  E= 4.390126D-01
               MO Center=  2.9D-01,  1.1D+00,  7.3D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.950677  3 H  s                  6     -1.529853  1 C  s          
-     9     -1.456068  1 C  pz                 7     -0.783693  1 C  px         
-     8     -0.596472  1 C  py                24     -0.502666  5 H  s          
-    22     -0.466377  4 H  s                 15     -0.233513  2 F  s          
-    17      0.193160  2 F  py                 5     -0.173695  1 C  pz         
+    20      2.950753  3 H  s                  6     -1.528255  1 C  s          
+     9     -1.456892  1 C  pz                 7     -0.783914  1 C  px         
+     8     -0.596897  1 C  py                24     -0.503987  5 H  s          
+    22     -0.467318  4 H  s                 15     -0.233466  2 F  s          
+    17      0.193178  2 F  py                 5     -0.173353  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.364555D-01
+ Vector   23  Occ=0.000000D+00  E= 7.347929D-01
               MO Center=  4.3D-01, -1.7D+00,  3.6D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.735573  6 Cl s                 34     -1.607329  6 Cl s          
-    26     -0.411606  6 Cl s                  6     -0.342451  1 C  s          
-    32     -0.320213  6 Cl py                36      0.292398  6 Cl py         
-    20      0.187358  3 H  s          
+    30      1.736960  6 Cl s                 34     -1.608850  6 Cl s          
+    26     -0.411886  6 Cl s                  6     -0.342633  1 C  s          
+    32     -0.319665  6 Cl py                36      0.291576  6 Cl py         
+    20      0.186400  3 H  s          
 
- Vector   24  Occ=0.000000D+00  E= 8.197682D-01
-              MO Center=  8.5D-02, -6.1D-01,  2.0D-02, r^2= 3.1D+00
+ Vector   24  Occ=0.000000D+00  E= 8.182050D-01
+              MO Center=  8.6D-02, -6.2D-01,  2.5D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.965657  1 C  pz                33     -0.805877  6 Cl pz         
-    37      0.700782  6 Cl pz                20     -0.464084  3 H  s          
-     7      0.457566  1 C  px                19     -0.402908  3 H  s          
-     8      0.396259  1 C  py                32     -0.389826  6 Cl py         
-     5     -0.349958  1 C  pz                36      0.346492  6 Cl py         
+     9      0.964840  1 C  pz                33     -0.814884  6 Cl pz         
+    37      0.709271  6 Cl pz                20     -0.462101  3 H  s          
+     7      0.447752  1 C  px                19     -0.400415  3 H  s          
+     8      0.392746  1 C  py                32     -0.384218  6 Cl py         
+     5     -0.349864  1 C  pz                36      0.341387  6 Cl py         
 
- Vector   25  Occ=0.000000D+00  E= 8.352789D-01
-              MO Center=  2.4D-01, -8.2D-01,  1.9D-01, r^2= 3.0D+00
+ Vector   25  Occ=0.000000D+00  E= 8.335648D-01
+              MO Center=  2.4D-01, -8.4D-01,  1.9D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.925653  6 Cl px                35     -0.828868  6 Cl px         
-     7     -0.671434  1 C  px                33     -0.468014  6 Cl pz         
-    37      0.420801  6 Cl pz                 3      0.302960  1 C  px         
-     9      0.297597  1 C  pz                23     -0.295604  5 H  s          
-    21      0.285353  4 H  s                 27     -0.270321  6 Cl px         
+    31      0.934639  6 Cl px                35     -0.837652  6 Cl px         
+     7     -0.667905  1 C  px                33     -0.461234  6 Cl pz         
+    37      0.415136  6 Cl pz                 3      0.299600  1 C  px         
+    23     -0.294167  5 H  s                  9      0.283759  1 C  pz         
+    21      0.280058  4 H  s                 27     -0.272903  6 Cl px         
 
- Vector   26  Occ=0.000000D+00  E= 9.160893D-01
-              MO Center=  1.8D-01, -6.7D-01,  1.0D-01, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 9.145573D-01
+              MO Center=  1.8D-01, -6.9D-01,  1.1D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.726934  1 C  pz                37     -0.715342  6 Cl pz         
-    33      0.688709  6 Cl pz                36      0.555236  6 Cl py         
-    32     -0.546198  6 Cl py                35     -0.536949  6 Cl px         
-    31      0.517177  6 Cl px                 8      0.482907  1 C  py         
-     7      0.444222  1 C  px                19     -0.412405  3 H  s          
+     9      0.720269  1 C  pz                37     -0.713152  6 Cl pz         
+    33      0.686062  6 Cl pz                36      0.585776  6 Cl py         
+    32     -0.574517  6 Cl py                35     -0.523064  6 Cl px         
+    31      0.503705  6 Cl px                 8      0.484074  1 C  py         
+     7      0.417082  1 C  px                19     -0.410510  3 H  s          
 
- Vector   27  Occ=0.000000D+00  E= 9.292047D-01
-              MO Center= -9.9D-03,  2.2D-01,  5.1D-02, r^2= 3.5D+00
+ Vector   27  Occ=0.000000D+00  E= 9.284022D-01
+              MO Center= -6.3D-03,  2.3D-01,  4.3D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.097570  1 C  px                 3     -0.589709  1 C  px         
-    35     -0.592396  6 Cl px                 9     -0.544092  1 C  pz         
-    31      0.543383  6 Cl px                23      0.444328  5 H  s          
-    37      0.376643  6 Cl pz                21     -0.358097  4 H  s          
-    33     -0.349763  6 Cl pz                 5      0.307401  1 C  pz         
+     7      1.120799  1 C  px                 3     -0.600510  1 C  px         
+    35     -0.595110  6 Cl px                31      0.545149  6 Cl px         
+     9     -0.509716  1 C  pz                23      0.452565  5 H  s          
+    21     -0.352893  4 H  s                 37      0.352921  6 Cl pz         
+    33     -0.326813  6 Cl pz                 5      0.291929  1 C  pz         
 
- Vector   28  Occ=0.000000D+00  E= 9.324456D-01
-              MO Center=  2.2D-02, -4.3D-01, -5.2D-02, r^2= 3.5D+00
+ Vector   28  Occ=0.000000D+00  E= 9.311202D-01
+              MO Center=  1.6D-02, -4.1D-01, -5.3D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36     -1.000446  6 Cl py                 9      0.967620  1 C  pz         
-    32      0.908639  6 Cl py                34     -0.499602  6 Cl s          
-    30      0.444778  6 Cl s                  5     -0.432395  1 C  pz         
-     7      0.411600  1 C  px                21      0.373222  4 H  s          
-    37     -0.284436  6 Cl pz                23      0.280974  5 H  s          
+     9      0.995809  1 C  pz                36     -0.984037  6 Cl py         
+    32      0.893127  6 Cl py                34     -0.490068  6 Cl s          
+     5     -0.446363  1 C  pz                30      0.436132  6 Cl s          
+     7      0.395937  1 C  px                21      0.378716  4 H  s          
+    37     -0.307448  6 Cl pz                33      0.284272  6 Cl pz         
 
 
  center of mass
@@ -1842,19 +1804,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.876191      0.000000      8.568934
-     1   0 1 0     -0.740655      0.000000     13.401860
-     1   0 0 1     -1.745071      0.000000     17.502696
+     1   1 0 0     -0.874901      0.000000      8.568934
+     1   0 1 0     -0.732605      0.000000     13.401860
+     1   0 0 1     -1.747262      0.000000     17.502696
 
-     2   2 0 0    -19.694318      0.000000     14.236910
-     2   1 1 0      1.233645      0.000000    -33.812869
-     2   1 0 1     -0.366335      0.000000      7.682541
-     2   0 2 0    -47.211256      0.000000    419.308330
-     2   0 1 1     -4.263627      0.000000     33.691318
-     2   0 0 2    -20.924725      0.000000     27.037933
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -19.696601      0.000000     14.236910
+     2   1 1 0      1.234784      0.000000    -33.812869
+     2   1 0 1     -0.366962      0.000000      7.682541
+     2   0 2 0    -47.215895      0.000000    419.308330
+     2   0 1 1     -4.272873      0.000000     33.691318
+     2   0 0 2    -20.923909      0.000000     27.037933
 
                               NWChem Gradients Module
                               -----------------------
@@ -1871,50 +1830,37 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.368543   1.589584  -0.349804    0.070668   0.082727   0.143692
-   2 F       0.061367   5.349341   1.325239    0.009164   0.010027   0.018542
-   3 H       0.387205   2.170314   1.075768   -0.087759  -0.055380  -0.164522
-   4 H       0.626215   1.308683  -2.077061   -0.003132  -0.018745   0.004764
-   5 H      -2.258891   0.913394  -0.411076    0.011024  -0.017182  -0.003056
-   6 Cl      0.674903  -2.863065   0.534514    0.000035  -0.001448   0.000580
+   1 C      -0.368543   1.589584  -0.349804    0.071521   0.081716   0.145311
+   2 F       0.061367   5.349341   1.325239    0.009024   0.009248   0.017511
+   3 H       0.387205   2.170314   1.075768   -0.088029  -0.055073  -0.164874
+   4 H       0.626215   1.308683  -2.077061   -0.003309  -0.018686   0.004715
+   5 H      -2.258891   0.913394  -0.411076    0.011043  -0.017122  -0.003100
+   6 Cl      0.674903  -2.863065   0.534514   -0.000249  -0.000083   0.000435
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     3
- neb: final energy  -595.60636556341069     
+ neb: final energy  -595.60689709545670     
  neb: running bead                     4
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
 
  solvent accessible surface
  --------------------------
@@ -1927,19 +1873,33 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      5   -2.36667882    0.69383758   -0.63932033     1.300
      6    0.78158891   -2.43221417    0.80339843     2.050
  number of segments per atom =         32
- number of   points per atom =        640
+ number of   points per atom =         32
  atom (   nspa,  nppa )
  ----------------------
-    1 (     23,   196 )     196
-    2 (     28,   475 )     475
-    3 (      3,     7 )       7
-    4 (     13,   154 )     154
-    5 (     14,   150 )     150
-    6 (     27,   459 )     459
- number of -cosmo- surface points =      108
- molecular surface =     91.180 angstrom**2
- molecular volume  =     56.435 angstrom**3
- G(cav/disp)       =      1.316 kcal/mol
+    1 (     20,     0 )       0
+    2 (     29,     0 )       0
+    3 (      7,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      111
+ molecular surface =    104.596 angstrom**2
+ molecular volume  =     64.755 angstrom**3
+ G(cav/disp)       =      1.383 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
  ...... end of -cosmo- initialization ......
 
 
@@ -1975,7 +1935,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at       3.6s
+ Forming initial guess at       5.6s
 
 
  Loading old vectors from job with title :
@@ -1983,7 +1943,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at       3.6s
+ Starting SCF solution at       5.7s
 
 
 
@@ -1997,270 +1957,259 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.853D+04 #integrals = 1.752D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.5573158412  6.91D-01  2.29D-01      3.7
-                 2     -595.6244679829  3.00D-01  8.10D-02      3.8
-                 3     -595.6284885936  2.70D-02  1.43D-02      3.9
-                 4     -595.6287153569  2.95D-03  2.40D-03      3.9
-                 5     -595.6287196389  6.34D-04  5.47D-04      4.0
-                 6     -595.6287201739  1.40D-04  1.22D-04      4.1
-                 7     -595.6287203343  3.03D-05  2.63D-05      4.2
-                 8     -595.6287203984  6.15D-06  5.31D-06      4.3
-                 9     -595.6287203976  5.23D-07  4.34D-07      4.3
+                 1     -595.5573428063  6.91D-01  2.29D-01      5.7
+                 2     -595.6245283439  3.01D-01  8.14D-02      5.8
+                 3     -595.6285803197  2.71D-02  1.43D-02      5.9
+                 4     -595.6288046969  3.05D-03  2.51D-03      6.0
+                 5     -595.6288077064  6.70D-04  5.84D-04      6.2
+                 6     -595.6288078545  1.51D-04  1.33D-04      6.4
+                 7     -595.6288078623  3.41D-05  3.00D-05      6.6
+                 8     -595.6288078620  7.71D-06  6.79D-06      6.8
+                 9     -595.6288078657  1.75D-06  1.54D-06      6.9
+                10     -595.6288078650  3.92D-07  3.41D-07      7.0
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6287203976
- (electrostatic) solvation energy =       595.6287203976 (******** kcal/mol)
+                 sol phase energy =      -595.6288078650
+ (electrostatic) solvation energy =       595.6288078650 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.628720397586
-      One-electron energy =  -1001.986653969475
-      Two-electron energy =    318.918609331827
+         Total SCF energy =   -595.628807865017
+      One-electron energy =  -1002.015887360583
+      Two-electron energy =    318.915969342789
  Nuclear repulsion energy =     81.022521141625
-             COSMO energy =      6.416803098437
+             COSMO energy =      6.448589011152
 
-        Time for solution =      0.8s
+        Time for solution =      1.4s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0564
-    2  -25.8087
-    3  -11.2329
-    4  -10.4468
-    5   -7.9103
-    6   -7.9079
-    7   -7.9079
-    8   -1.2366
-    9   -1.0524
-   10   -0.9368
-   11   -0.6512
-   12   -0.6144
-   13   -0.4474
-   14   -0.4231
-   15   -0.4209
-   16   -0.3457
-   17   -0.3448
-   18   -0.3306
-   19    0.1197
-   20    0.3040
-   21    0.3426
-   22    0.5006
-   23    0.7296
-   24    0.8059
-   25    0.8167
-   26    0.8805
-   27    0.9331
-   28    0.9339
+    1 -104.0574
+    2  -25.8095
+    3  -11.2340
+    4  -10.4478
+    5   -7.9113
+    6   -7.9089
+    7   -7.9089
+    8   -1.2374
+    9   -1.0534
+   10   -0.9377
+   11   -0.6520
+   12   -0.6156
+   13   -0.4483
+   14   -0.4240
+   15   -0.4221
+   16   -0.3467
+   17   -0.3456
+   18   -0.3314
+   19    0.1188
+   20    0.3028
+   21    0.3416
+   22    0.5005
+   23    0.7287
+   24    0.8051
+   25    0.8155
+   26    0.8795
+   27    0.9320
+   28    0.9331
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.236554D+00
+ Vector    8  Occ=2.000000D+00  E=-1.237409D+00
               MO Center=  2.2D-01,  2.9D+00,  1.1D+00, r^2= 3.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.825832  2 F  s                 10     -0.252782  2 F  s          
-    11      0.229321  2 F  s          
+    15      0.825888  2 F  s                 10     -0.252789  2 F  s          
+    11      0.229307  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.052442D+00
+ Vector    9  Occ=2.000000D+00  E=-1.053419D+00
               MO Center=  2.0D-01, -6.5D-01,  1.9D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.478054  6 Cl s                 34      0.408878  6 Cl s          
-    26     -0.384245  6 Cl s                  6      0.353744  1 C  s          
+    30      0.478124  6 Cl s                 34      0.409070  6 Cl s          
+    26     -0.384330  6 Cl s                  6      0.353448  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.367922D-01
-              MO Center= -3.4D-02,  9.4D-02, -6.5D-02, r^2= 2.2D+00
+ Vector   10  Occ=2.000000D+00  E=-9.377442D-01
+              MO Center= -3.5D-02,  9.4D-02, -6.6D-02, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.547312  1 C  s                 34     -0.354223  6 Cl s          
-    30     -0.321494  6 Cl s                 26      0.268719  6 Cl s          
-     2      0.192675  1 C  s                  1     -0.181624  1 C  s          
+     6      0.547432  1 C  s                 34     -0.354087  6 Cl s          
+    30     -0.321337  6 Cl s                 26      0.268597  6 Cl s          
+     2      0.192735  1 C  s                  1     -0.181657  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.512181D-01
+ Vector   11  Occ=2.000000D+00  E=-6.519559D-01
               MO Center= -1.8D-01,  7.6D-01, -1.6D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.323687  1 C  pz                19      0.255503  3 H  s          
-     9      0.251992  1 C  pz                 4      0.213634  1 C  py         
-     3      0.165656  1 C  px                 8      0.162853  1 C  py         
+     5      0.323405  1 C  pz                19      0.255547  3 H  s          
+     9      0.251540  1 C  pz                 4      0.213925  1 C  py         
+     3      0.166408  1 C  px                 8      0.163302  1 C  py         
 
- Vector   12  Occ=2.000000D+00  E=-6.143646D-01
-              MO Center= -3.1D-01,  5.2D-01, -4.7D-01, r^2= 1.3D+00
+ Vector   12  Occ=2.000000D+00  E=-6.156091D-01
+              MO Center= -3.1D-01,  5.2D-01, -4.8D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.342890  1 C  px                 7      0.263068  1 C  px         
-    21      0.228290  4 H  s                 23     -0.222811  5 H  s          
-     5     -0.203671  1 C  pz                22      0.163717  4 H  s          
-    24     -0.160185  5 H  s                  9     -0.156880  1 C  pz         
+     3      0.342334  1 C  px                 7      0.261883  1 C  px         
+    21      0.228735  4 H  s                 23     -0.222674  5 H  s          
+     5     -0.204280  1 C  pz                22      0.164153  4 H  s          
+    24     -0.161202  5 H  s                  9     -0.157632  1 C  pz         
 
- Vector   13  Occ=2.000000D+00  E=-4.473556D-01
+ Vector   13  Occ=2.000000D+00  E=-4.482664D-01
               MO Center=  2.7D-01, -8.2D-01,  2.8D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.472775  6 Cl py                36      0.421526  6 Cl py         
-    28     -0.224269  6 Cl py                 8     -0.179986  1 C  py         
-     4     -0.153769  1 C  py         
+    32      0.472144  6 Cl py                36      0.420719  6 Cl py         
+    28     -0.223953  6 Cl py                 8     -0.180155  1 C  py         
+     4     -0.153740  1 C  py         
 
- Vector   14  Occ=2.000000D+00  E=-4.230726D-01
+ Vector   14  Occ=2.000000D+00  E=-4.240247D-01
               MO Center=  4.0D-01, -1.2D+00,  4.2D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.475033  6 Cl pz                37      0.448449  6 Cl pz         
-    31      0.274070  6 Cl px                35      0.259115  6 Cl px         
-    29     -0.221991  6 Cl pz                32      0.194992  6 Cl py         
-    36      0.184048  6 Cl py         
+    33      0.483158  6 Cl pz                37      0.456181  6 Cl pz         
+    31      0.259605  6 Cl px                35      0.245344  6 Cl px         
+    29     -0.225782  6 Cl pz                32      0.195125  6 Cl py         
+    36      0.183836  6 Cl py         
 
- Vector   15  Occ=2.000000D+00  E=-4.209431D-01
+ Vector   15  Occ=2.000000D+00  E=-4.220722D-01
               MO Center=  3.9D-01, -1.2D+00,  4.0D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.493328  6 Cl px                35      0.465896  6 Cl px         
-    33     -0.305243  6 Cl pz                37     -0.288040  6 Cl pz         
-    27     -0.230277  6 Cl px         
+    31      0.500468  6 Cl px                35      0.472976  6 Cl px         
+    33     -0.291810  6 Cl pz                37     -0.275487  6 Cl pz         
+    27     -0.233639  6 Cl px         
 
- Vector   16  Occ=2.000000D+00  E=-3.456837D-01
+ Vector   16  Occ=2.000000D+00  E=-3.467359D-01
               MO Center=  2.2D-01,  2.9D+00,  1.1D+00, r^2= 4.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.610706  2 F  px                12      0.483774  2 F  px         
-    18     -0.202925  2 F  pz                14     -0.161429  2 F  pz         
+    16      0.583740  2 F  px                12      0.462326  2 F  px         
+    18     -0.267123  2 F  pz                14     -0.211904  2 F  pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.448297D-01
+ Vector   17  Occ=2.000000D+00  E=-3.456053D-01
               MO Center=  2.2D-01,  2.9D+00,  1.1D+00, r^2= 5.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.562610  2 F  pz                14      0.443747  2 F  pz         
-    17     -0.237526  2 F  py                16      0.200065  2 F  px         
-    13     -0.192676  2 F  py                12      0.157789  2 F  px         
+    18      0.534082  2 F  pz                14      0.421082  2 F  pz         
+    16      0.267984  2 F  px                17     -0.236149  2 F  py         
+    12      0.211685  2 F  px                13     -0.191673  2 F  py         
 
- Vector   18  Occ=2.000000D+00  E=-3.305856D-01
+ Vector   18  Occ=2.000000D+00  E=-3.314081D-01
               MO Center=  2.1D-01,  2.7D+00,  9.9D-01, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.550929  2 F  py                13      0.449041  2 F  py         
-    20     -0.340348  3 H  s                  6      0.314849  1 C  s          
-    18      0.225894  2 F  pz                14      0.184020  2 F  pz         
-     9      0.175046  1 C  pz         
+    17      0.549635  2 F  py                13      0.447973  2 F  py         
+    20     -0.338668  3 H  s                  6      0.313746  1 C  s          
+    18      0.228430  2 F  pz                14      0.186053  2 F  pz         
+     9      0.174348  1 C  pz         
 
- Vector   19  Occ=0.000000D+00  E= 1.196979D-01
+ Vector   19  Occ=0.000000D+00  E= 1.187792D-01
               MO Center= -7.0D-02,  1.9D-01, -1.1D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.753798  1 C  py                36      0.513206  6 Cl py         
-     4      0.353086  1 C  py                 6     -0.331323  1 C  s          
-    34      0.265971  6 Cl s                 32      0.261031  6 Cl py         
-     9     -0.257604  1 C  pz                 7     -0.244248  1 C  px         
-    37     -0.180418  6 Cl pz                35     -0.164599  6 Cl px         
+     8      0.754018  1 C  py                36      0.513192  6 Cl py         
+     4      0.353112  1 C  py                 6     -0.332659  1 C  s          
+    34      0.266080  6 Cl s                 32      0.261059  6 Cl py         
+     9     -0.256876  1 C  pz                 7     -0.243980  1 C  px         
+    37     -0.180413  6 Cl pz                35     -0.164455  6 Cl px         
 
- Vector   20  Occ=0.000000D+00  E= 3.039998D-01
-              MO Center= -4.8D-01,  4.5D-01, -7.8D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 3.027642D-01
+              MO Center= -4.9D-01,  4.4D-01, -7.8D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.039976  1 C  s                 22     -1.386053  4 H  s          
-    24     -1.385515  5 H  s                  9     -0.637604  1 C  pz         
-     7     -0.331824  1 C  px                 8     -0.226746  1 C  py         
-    20     -0.159931  3 H  s                 30      0.151185  6 Cl s          
+     6      2.037844  1 C  s                 24     -1.390046  5 H  s          
+    22     -1.382165  4 H  s                  9     -0.637524  1 C  pz         
+     7     -0.335702  1 C  px                 8     -0.228075  1 C  py         
+    20     -0.156259  3 H  s                 30      0.151333  6 Cl s          
 
- Vector   21  Occ=0.000000D+00  E= 3.426159D-01
-              MO Center= -4.7D-01,  4.7D-01, -7.5D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.415613D-01
+              MO Center= -4.7D-01,  4.7D-01, -7.6D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.523269  4 H  s                 24     -1.527445  5 H  s          
-     7     -1.241509  1 C  px                 9      0.711086  1 C  pz         
-     3     -0.251928  1 C  px                 8     -0.163480  1 C  py         
+    22      1.526841  4 H  s                 24     -1.523194  5 H  s          
+     7     -1.240037  1 C  px                 9      0.712600  1 C  pz         
+     3     -0.252131  1 C  px                 8     -0.162690  1 C  py         
 
- Vector   22  Occ=0.000000D+00  E= 5.005909D-01
+ Vector   22  Occ=0.000000D+00  E= 5.004541D-01
               MO Center=  1.4D-01,  1.2D+00,  5.0D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.729988  3 H  s                  6     -1.418756  1 C  s          
-     9     -1.243514  1 C  pz                 8     -0.949528  1 C  py         
-     7     -0.596546  1 C  px                24     -0.419418  5 H  s          
-    22     -0.398366  4 H  s                 15     -0.305348  2 F  s          
-    17      0.301403  2 F  py                 5     -0.176359  1 C  pz         
+    20      2.730229  3 H  s                  6     -1.421348  1 C  s          
+     9     -1.243588  1 C  pz                 8     -0.949312  1 C  py         
+     7     -0.595980  1 C  px                24     -0.418076  5 H  s          
+    22     -0.396167  4 H  s                 15     -0.305332  2 F  s          
+    17      0.301190  2 F  py                 5     -0.175355  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.296381D-01
+ Vector   23  Occ=0.000000D+00  E= 7.287036D-01
               MO Center=  5.2D-01, -1.6D+00,  5.5D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.700452  6 Cl s                 34     -1.634585  6 Cl s          
-    32     -0.413280  6 Cl py                26     -0.391740  6 Cl s          
-    36      0.322401  6 Cl py                 6     -0.274478  1 C  s          
-    20      0.194661  3 H  s                  8     -0.184766  1 C  py         
-    33      0.173520  6 Cl pz                31      0.153206  6 Cl px         
+    30      1.701046  6 Cl s                 34     -1.635317  6 Cl s          
+    32     -0.413643  6 Cl py                26     -0.391850  6 Cl s          
+    36      0.322515  6 Cl py                 6     -0.274522  1 C  s          
+    20      0.195209  3 H  s                  8     -0.184827  1 C  py         
+    33      0.173509  6 Cl pz         
 
- Vector   24  Occ=0.000000D+00  E= 8.059251D-01
-              MO Center=  2.4D-01, -7.7D-01,  2.4D-01, r^2= 2.7D+00
+ Vector   24  Occ=0.000000D+00  E= 8.051395D-01
+              MO Center=  2.3D-01, -7.7D-01,  2.4D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.820648  6 Cl pz                37     -0.699119  6 Cl pz         
-    32      0.575569  6 Cl py                 9     -0.564566  1 C  pz         
-    36     -0.558244  6 Cl py                 8     -0.496339  1 C  py         
-    19      0.348075  3 H  s                 31      0.343225  6 Cl px         
-    20      0.294623  3 H  s                 35     -0.282677  6 Cl px         
+    33      0.828336  6 Cl pz                37     -0.706557  6 Cl pz         
+    32      0.571982  6 Cl py                 9     -0.565524  1 C  pz         
+    36     -0.554701  6 Cl py                 8     -0.493539  1 C  py         
+    19      0.346737  3 H  s                 31      0.333025  6 Cl px         
+    20      0.293003  3 H  s                 35     -0.273751  6 Cl px         
 
- Vector   25  Occ=0.000000D+00  E= 8.166622D-01
+ Vector   25  Occ=0.000000D+00  E= 8.155476D-01
               MO Center=  3.2D-01, -9.3D-01,  3.2D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.982924  6 Cl px                35     -0.888311  6 Cl px         
-    33     -0.517110  6 Cl pz                37      0.471004  6 Cl pz         
-     7     -0.438508  1 C  px                27     -0.285154  6 Cl px         
-    23     -0.235883  5 H  s                 21      0.232727  4 H  s          
-     3      0.229025  1 C  px                 9      0.224068  1 C  pz         
+    31      0.988729  6 Cl px                35     -0.893659  6 Cl px         
+    33     -0.506303  6 Cl pz                37      0.461382  6 Cl pz         
+     7     -0.441554  1 C  px                27     -0.286839  6 Cl px         
+    23     -0.237244  5 H  s                  3      0.229608  1 C  px         
+    21      0.230648  4 H  s                  9      0.214913  1 C  pz         
 
- Vector   26  Occ=0.000000D+00  E= 8.805400D-01
+ Vector   26  Occ=0.000000D+00  E= 8.795396D-01
               MO Center=  1.2D-01, -5.2D-01,  8.3D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.995229  6 Cl py                 8      0.950588  1 C  py         
-    34      0.949040  6 Cl s                 32     -0.707515  6 Cl py         
-    37     -0.711025  6 Cl pz                30     -0.685366  6 Cl s          
-    33      0.577445  6 Cl pz                35     -0.536363  6 Cl px         
-    31      0.424791  6 Cl px                 4     -0.410020  1 C  py         
+    36      0.998283  6 Cl py                 8      0.951069  1 C  py         
+    34      0.948619  6 Cl s                 32     -0.710302  6 Cl py         
+    37     -0.710203  6 Cl pz                30     -0.684657  6 Cl s          
+    33      0.576699  6 Cl pz                35     -0.533164  6 Cl px         
+    31      0.421356  6 Cl px                 4     -0.410352  1 C  py         
 
- Vector   27  Occ=0.000000D+00  E= 9.330667D-01
-              MO Center= -6.3D-02,  3.5D-01, -2.7D-02, r^2= 2.9D+00
+ Vector   27  Occ=0.000000D+00  E= 9.320354D-01
+              MO Center= -6.6D-02,  3.5D-01, -2.6D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.173245  1 C  px                 9     -0.701251  1 C  pz         
-     3     -0.618635  1 C  px                35     -0.582446  6 Cl px         
-    31      0.448935  6 Cl px                21     -0.445891  4 H  s          
-    23      0.438886  5 H  s                  5      0.369014  1 C  pz         
-    37      0.349901  6 Cl pz                33     -0.273819  6 Cl pz         
+     7      1.169680  1 C  px                 9     -0.708841  1 C  pz         
+     3     -0.616348  1 C  px                35     -0.580712  6 Cl px         
+    21     -0.447473  4 H  s                 31      0.447374  6 Cl px         
+    23      0.438370  5 H  s                  5      0.372743  1 C  pz         
+    37      0.351796  6 Cl pz                33     -0.275142  6 Cl pz         
 
- Vector   28  Occ=0.000000D+00  E= 9.338839D-01
-              MO Center= -6.9D-02,  4.3D-02, -1.6D-01, r^2= 3.1D+00
+ Vector   28  Occ=0.000000D+00  E= 9.331401D-01
+              MO Center= -6.8D-02,  4.5D-02, -1.6D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.259926  1 C  pz                 7      0.707143  1 C  px         
-    36     -0.678918  6 Cl py                 5     -0.576713  1 C  pz         
-    32      0.509250  6 Cl py                 8      0.470366  1 C  py         
-    37     -0.439363  6 Cl pz                19     -0.400410  3 H  s          
-    34     -0.356902  6 Cl s                 33      0.353025  6 Cl pz         
+     9      1.255727  1 C  pz                 7      0.713630  1 C  px         
+    36     -0.677137  6 Cl py                 5     -0.574530  1 C  pz         
+    32      0.508167  6 Cl py                 8      0.473415  1 C  py         
+    37     -0.437218  6 Cl pz                19     -0.400624  3 H  s          
+    34     -0.354419  6 Cl s                 33      0.350915  6 Cl pz         
 
 
  center of mass
@@ -2278,8 +2227,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.54   1.99  0.41  1.51  1.20  1.43
-    2 F    9     9.84   1.98  0.42  2.47  1.58  3.39
+    1 C    6     6.53   1.99  0.41  1.51  1.20  1.43
+    2 F    9     9.85   1.98  0.42  2.47  1.58  3.39
     3 H    1     0.68   0.50  0.18
     4 H    1     0.71   0.48  0.23
     5 H    1     0.71   0.48  0.23
@@ -2292,19 +2241,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -1.091485      0.000000     12.853402
-     1   0 1 0     -2.891741      0.000000     20.102789
-     1   0 0 1     -2.593490      0.000000     26.254043
+     1   1 0 0     -1.088410      0.000000     12.853402
+     1   0 1 0     -2.891126      0.000000     20.102789
+     1   0 0 1     -2.591119      0.000000     26.254043
 
-     2   2 0 0    -19.611489      0.000000     19.020924
-     2   1 1 0     -1.131678      0.000000    -15.082817
-     2   1 0 1     -1.097371      0.000000     20.048341
-     2   0 2 0    -49.418812      0.000000    393.798067
-     2   0 1 1     -8.941557      0.000000     61.411465
-     2   0 0 2    -23.036064      0.000000     54.871764
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -19.617457      0.000000     19.020924
+     2   1 1 0     -1.132200      0.000000    -15.082817
+     2   1 0 1     -1.096845      0.000000     20.048341
+     2   0 2 0    -49.425095      0.000000    393.798067
+     2   0 1 1     -8.941881      0.000000     61.411465
+     2   0 0 2    -23.040474      0.000000     54.871764
 
                               NWChem Gradients Module
                               -----------------------
@@ -2321,50 +2267,37 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.430013   1.234453  -0.535493    0.025947   0.123665   0.073812
-   2 F       0.421974   5.547212   1.997444    0.000493   0.006898   0.001198
-   3 H       0.174852   2.344076   0.767729   -0.036088  -0.089339  -0.084273
-   4 H       0.540534   1.080886  -2.296177   -0.000847  -0.010067   0.004774
-   5 H      -2.366679   0.693838  -0.639320    0.007837  -0.010265   0.000580
-   6 Cl      0.781589  -2.432214   0.803398    0.002658  -0.020892   0.003910
+   1 C      -0.430013   1.234453  -0.535493    0.028881   0.118900   0.076725
+   2 F       0.421974   5.547212   1.997444   -0.002132   0.004728  -0.000126
+   3 H       0.174852   2.344076   0.767729   -0.035612  -0.089249  -0.084063
+   4 H       0.540534   1.080886  -2.296177   -0.000677  -0.010241   0.004308
+   5 H      -2.366679   0.693838  -0.639320    0.007183  -0.009640   0.000568
+   6 Cl      0.781589  -2.432214   0.803398    0.002358  -0.014498   0.002589
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.39   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     4
- neb: final energy  -595.62872039758611     
+ neb: final energy  -595.62880786501682     
  neb: running bead                     5
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
 
  solvent accessible surface
  --------------------------
@@ -2377,19 +2310,33 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      5   -2.47446624    0.47428104   -0.86756498     1.300
      6    0.88827438   -2.00136331    1.07228316     2.050
  number of segments per atom =         32
- number of   points per atom =        640
+ number of   points per atom =         32
  atom (   nspa,  nppa )
  ----------------------
-    1 (     23,   208 )     208
-    2 (     30,   518 )     518
-    3 (      0,     0 )       0
-    4 (     14,   166 )     166
-    5 (     14,   156 )     156
-    6 (     27,   440 )     440
- number of -cosmo- surface points =      108
- molecular surface =     93.418 angstrom**2
- molecular volume  =     57.582 angstrom**3
- G(cav/disp)       =      1.327 kcal/mol
+    1 (     20,     0 )       0
+    2 (     30,     0 )       0
+    3 (     11,     0 )       0
+    4 (     16,     0 )       0
+    5 (     15,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      118
+ molecular surface =    107.231 angstrom**2
+ molecular volume  =     65.907 angstrom**3
+ G(cav/disp)       =      1.396 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
  ...... end of -cosmo- initialization ......
 
 
@@ -2425,7 +2372,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at       4.9s
+ Forming initial guess at       7.3s
 
 
  Loading old vectors from job with title :
@@ -2433,7 +2380,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at       4.9s
+ Starting SCF solution at       7.3s
 
 
 
@@ -2447,268 +2394,258 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.767D+04 #integrals = 1.678D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.5999218569  6.50D-01  2.29D-01      4.9
-                 2     -595.6444698386  2.02D-01  8.79D-02      5.0
-                 3     -595.6467167884  1.94D-02  1.39D-02      5.1
-                 4     -595.6468182755  3.01D-03  2.65D-03      5.2
-                 5     -595.6468229674  6.25D-04  5.49D-04      5.2
-                 6     -595.6468240672  1.27D-04  1.11D-04      5.3
-                 7     -595.6468238631  2.57D-05  2.19D-05      5.4
-                 8     -595.6468239431  1.13D-06  7.75D-07      5.5
-                 9     -595.6468239390  3.45D-07  1.50D-07      5.5
+                 1     -595.6014170775  6.50D-01  2.29D-01      7.3
+                 2     -595.6461753996  2.03D-01  8.84D-02      7.4
+                 3     -595.6484326803  1.95D-02  1.42D-02      7.5
+                 4     -595.6485287878  3.10D-03  2.74D-03      7.6
+                 5     -595.6485314264  6.53D-04  5.75D-04      7.8
+                 6     -595.6485315402  1.38D-04  1.22D-04      8.0
+                 7     -595.6485315482  2.94D-05  2.57D-05      8.2
+                 8     -595.6485315475  6.24D-06  5.46D-06      8.4
+                 9     -595.6485315523  1.32D-06  1.17D-06      8.5
+                10     -595.6485315488  2.80D-07  2.42D-07      8.6
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6468239390
- (electrostatic) solvation energy =       595.6468239390 (******** kcal/mol)
+                 sol phase energy =      -595.6485315488
+ (electrostatic) solvation energy =       595.6485315488 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.646823939048
-      One-electron energy =  -1002.854647158906
-      Two-electron energy =    319.248056076886
+         Total SCF energy =   -595.648531548758
+      One-electron energy =  -1002.957180016065
+      Two-electron energy =    319.249379523280
  Nuclear repulsion energy =     81.590012670862
-             COSMO energy =      6.369754472110
+             COSMO energy =      6.469256273165
 
-        Time for solution =      0.7s
+        Time for solution =      1.4s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0809
-    2  -25.7953
-    3  -11.2265
-    4  -10.4742
-    5   -7.9380
-    6   -7.9345
-    7   -7.9345
-    8   -1.2228
-    9   -1.0935
-   10   -0.9130
-   11   -0.6080
-   12   -0.6024
-   13   -0.4943
-   14   -0.4363
-   15   -0.4358
-   16   -0.3342
-   17   -0.3341
-   18   -0.3211
-   19    0.1680
-   20    0.3077
-   21    0.3420
-   22    0.4128
-   23    0.7288
-   24    0.8066
-   25    0.8082
-   26    0.8599
-   27    0.9520
-   28    0.9666
+    1 -104.0826
+    2  -25.8006
+    3  -11.2288
+    4  -10.4759
+    5   -7.9396
+    6   -7.9361
+    7   -7.9361
+    8   -1.2280
+    9   -1.0953
+   10   -0.9150
+   11   -0.6099
+   12   -0.6053
+   13   -0.4959
+   14   -0.4378
+   15   -0.4376
+   16   -0.3393
+   17   -0.3392
+   18   -0.3262
+   19    0.1663
+   20    0.3063
+   21    0.3405
+   22    0.4076
+   23    0.7276
+   24    0.8052
+   25    0.8064
+   26    0.8583
+   27    0.9501
+   28    0.9647
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.222781D+00
+ Vector    8  Occ=2.000000D+00  E=-1.227973D+00
               MO Center=  4.1D-01,  3.0D+00,  1.4D+00, r^2= 3.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.833220  2 F  s                 10     -0.253754  2 F  s          
-    11      0.228820  2 F  s          
+    15      0.833149  2 F  s                 10     -0.253750  2 F  s          
+    11      0.228855  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.093477D+00
+ Vector    9  Occ=2.000000D+00  E=-1.095315D+00
               MO Center=  2.6D-01, -6.3D-01,  2.9D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.505272  6 Cl s                 26     -0.400748  6 Cl s          
-    34      0.398854  6 Cl s                  6      0.323507  1 C  s          
+    30      0.504822  6 Cl s                 26     -0.400333  6 Cl s          
+    34      0.398138  6 Cl s                  6      0.324284  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.130457D-01
+ Vector   10  Occ=2.000000D+00  E=-9.150476D-01
               MO Center= -1.1D-01,  1.2D-01, -2.0D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.584655  1 C  s                 34     -0.341931  6 Cl s          
-    30     -0.294573  6 Cl s                 26      0.243263  6 Cl s          
-     1     -0.183559  1 C  s                  2      0.181130  1 C  s          
+     6      0.583840  1 C  s                 34     -0.342601  6 Cl s          
+    30     -0.295467  6 Cl s                 26      0.243936  6 Cl s          
+     1     -0.183379  1 C  s                  2      0.181027  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.079984D-01
-              MO Center= -3.3D-01,  3.1D-01, -5.0D-01, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-6.099087D-01
+              MO Center= -3.2D-01,  3.1D-01, -5.1D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.336505  1 C  px                 7      0.277040  1 C  px         
-    23     -0.218386  5 H  s                 21      0.208722  4 H  s          
-     5     -0.175463  1 C  pz                24     -0.156782  5 H  s          
+     3      0.335143  1 C  px                 7      0.276183  1 C  px         
+    23     -0.216765  5 H  s                 21      0.210510  4 H  s          
+     5     -0.179577  1 C  pz                24     -0.154959  5 H  s          
 
- Vector   12  Occ=2.000000D+00  E=-6.023951D-01
-              MO Center= -1.5D-01,  5.7D-01, -2.0D-01, r^2= 1.5D+00
+ Vector   12  Occ=2.000000D+00  E=-6.052682D-01
+              MO Center= -1.6D-01,  5.8D-01, -2.0D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.285256  1 C  pz                 9      0.248232  1 C  pz         
-    19      0.234248  3 H  s                  4      0.232827  1 C  py         
-     8      0.207502  1 C  py         
+     5      0.282418  1 C  pz                 9      0.245125  1 C  pz         
+    19      0.234836  3 H  s                  4      0.233355  1 C  py         
+     8      0.206341  1 C  py         
 
- Vector   13  Occ=2.000000D+00  E=-4.942583D-01
+ Vector   13  Occ=2.000000D+00  E=-4.959009D-01
               MO Center=  2.6D-01, -6.0D-01,  2.9D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.381074  6 Cl py                36      0.282599  6 Cl py         
-    33     -0.245171  6 Cl pz                 8     -0.205408  1 C  py         
-     4     -0.196155  1 C  py                31     -0.187484  6 Cl px         
-    37     -0.183363  6 Cl pz                28     -0.179267  6 Cl py         
+    32      0.381777  6 Cl py                36      0.282689  6 Cl py         
+    33     -0.243940  6 Cl pz                 8     -0.205093  1 C  py         
+     4     -0.196049  1 C  py                31     -0.186870  6 Cl px         
+    37     -0.181836  6 Cl pz                28     -0.179589  6 Cl py         
 
- Vector   14  Occ=2.000000D+00  E=-4.362728D-01
+ Vector   14  Occ=2.000000D+00  E=-4.377552D-01
               MO Center=  4.0D-01, -9.5D-01,  4.8D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.532594  6 Cl px                35      0.485965  6 Cl px         
-    27     -0.246308  6 Cl px                33     -0.197805  6 Cl pz         
-    37     -0.180093  6 Cl pz         
+    31      0.531359  6 Cl px                35      0.484330  6 Cl px         
+    27     -0.245691  6 Cl px                33     -0.206050  6 Cl pz         
+    37     -0.187442  6 Cl pz         
 
- Vector   15  Occ=2.000000D+00  E=-4.357798D-01
+ Vector   15  Occ=2.000000D+00  E=-4.375946D-01
               MO Center=  4.2D-01, -8.9D-01,  5.1D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.466375  6 Cl pz                37      0.425693  6 Cl pz         
-    32      0.335221  6 Cl py                36      0.304641  6 Cl py         
-    29     -0.215646  6 Cl pz                28     -0.154969  6 Cl py         
+    33      0.463612  6 Cl pz                37      0.422779  6 Cl pz         
+    32      0.336658  6 Cl py                36      0.306042  6 Cl py         
+    29     -0.214360  6 Cl pz                28     -0.155637  6 Cl py         
 
- Vector   16  Occ=2.000000D+00  E=-3.341970D-01
+ Vector   16  Occ=2.000000D+00  E=-3.393481D-01
               MO Center=  4.1D-01,  3.0D+00,  1.4D+00, r^2= 4.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.556707  2 F  px                12      0.439915  2 F  px         
-    18     -0.318515  2 F  pz                14     -0.251693  2 F  pz         
+    16      0.440339  2 F  px                18     -0.435110  2 F  pz         
+    12      0.348059  2 F  px                14     -0.343885  2 F  pz         
+    17      0.184230  2 F  py         
 
- Vector   17  Occ=2.000000D+00  E=-3.340593D-01
+ Vector   17  Occ=2.000000D+00  E=-3.391650D-01
               MO Center=  4.1D-01,  3.0D+00,  1.4D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.434060  2 F  pz                17     -0.372736  2 F  py         
-    14      0.343007  2 F  pz                16      0.299678  2 F  px         
-    13     -0.294714  2 F  py                12      0.236837  2 F  px         
+    16      0.452354  2 F  px                12      0.357639  2 F  px         
+    17     -0.335918  2 F  py                18      0.315543  2 F  pz         
+    13     -0.265662  2 F  py                14      0.249441  2 F  pz         
 
- Vector   18  Occ=2.000000D+00  E=-3.210567D-01
-              MO Center=  3.9D-01,  2.9D+00,  1.3D+00, r^2= 9.1D-01
+ Vector   18  Occ=2.000000D+00  E=-3.262147D-01
+              MO Center=  3.9D-01,  2.9D+00,  1.3D+00, r^2= 9.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.494023  2 F  py                13      0.394296  2 F  py         
-    18      0.337453  2 F  pz                20     -0.318966  3 H  s          
-    14      0.269338  2 F  pz                 6      0.267133  1 C  s          
-     8      0.171248  1 C  py         
+    17      0.491720  2 F  py                13      0.392355  2 F  py         
+    18      0.338545  2 F  pz                20     -0.319665  3 H  s          
+    14      0.270168  2 F  pz                 6      0.267939  1 C  s          
+     8      0.172662  1 C  py         
 
- Vector   19  Occ=0.000000D+00  E= 1.680490D-01
-              MO Center=  2.3D-02, -1.4D-01, -1.7D-02, r^2= 2.6D+00
+ Vector   19  Occ=0.000000D+00  E= 1.662527D-01
+              MO Center=  2.4D-02, -1.4D-01, -1.5D-02, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.874411  1 C  s                  8     -0.736193  1 C  py         
-    36     -0.647335  6 Cl py                34     -0.509034  6 Cl s          
-     9      0.410470  1 C  pz                37      0.406029  6 Cl pz         
-     7      0.325213  1 C  px                35      0.311695  6 Cl px         
-     4     -0.275739  1 C  py                32     -0.249598  6 Cl py         
+     6      0.874035  1 C  s                  8     -0.734280  1 C  py         
+    36     -0.647151  6 Cl py                34     -0.508871  6 Cl s          
+     9      0.412014  1 C  pz                37      0.405724  6 Cl pz         
+     7      0.325027  1 C  px                35      0.311545  6 Cl px         
+     4     -0.275600  1 C  py                32     -0.250536  6 Cl py         
 
- Vector   20  Occ=0.000000D+00  E= 3.077271D-01
-              MO Center= -5.3D-01,  3.7D-01, -8.3D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 3.062772D-01
+              MO Center= -5.3D-01,  3.7D-01, -8.3D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.990307  1 C  s                 24     -1.373863  5 H  s          
-    22     -1.323947  4 H  s                  9     -0.661449  1 C  pz         
-     7     -0.402394  1 C  px                20     -0.288531  3 H  s          
-    30      0.182343  6 Cl s          
+     6      1.997938  1 C  s                 24     -1.364172  5 H  s          
+    22     -1.326104  4 H  s                  9     -0.656129  1 C  pz         
+     7     -0.393593  1 C  px                20     -0.307031  3 H  s          
+    30      0.183068  6 Cl s          
 
- Vector   21  Occ=0.000000D+00  E= 3.420007D-01
-              MO Center= -4.9D-01,  3.5D-01, -8.8D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.405064D-01
+              MO Center= -5.0D-01,  3.5D-01, -8.8D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.542652  4 H  s                 24     -1.495511  5 H  s          
-     7     -1.259370  1 C  px                 9      0.725081  1 C  pz         
-     3     -0.246201  1 C  px                 8     -0.161893  1 C  py         
+    22      1.537314  4 H  s                 24     -1.500335  5 H  s          
+     7     -1.260962  1 C  px                 9      0.722504  1 C  pz         
+     3     -0.246457  1 C  px                 8     -0.161534  1 C  py         
 
- Vector   22  Occ=0.000000D+00  E= 4.128409D-01
-              MO Center= -3.1D-02,  1.3D+00,  2.1D-01, r^2= 2.2D+00
+ Vector   22  Occ=0.000000D+00  E= 4.076455D-01
+              MO Center= -3.3D-02,  1.3D+00,  2.1D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.961902  3 H  s                  8     -0.937140  1 C  py         
-     9     -0.870331  1 C  pz                 6     -0.784163  1 C  s          
-    24     -0.390000  5 H  s                 22     -0.384504  4 H  s          
-     7     -0.371456  1 C  px                 4     -0.207701  1 C  py         
-    17      0.181023  2 F  py                 5     -0.168818  1 C  pz         
+    20      1.960859  3 H  s                  8     -0.938919  1 C  py         
+     9     -0.875076  1 C  pz                 6     -0.766622  1 C  s          
+    24     -0.402624  5 H  s                 22     -0.396388  4 H  s          
+     7     -0.373830  1 C  px                 4     -0.208149  1 C  py         
+    17      0.181001  2 F  py                 5     -0.170529  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.288033D-01
-              MO Center=  6.0D-01, -1.3D+00,  7.3D-01, r^2= 2.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.275699D-01
+              MO Center=  5.9D-01, -1.3D+00,  7.3D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34     -1.736690  6 Cl s                 30      1.700043  6 Cl s          
-    32     -0.410947  6 Cl py                26     -0.378484  6 Cl s          
-    33      0.254018  6 Cl pz                36      0.236721  6 Cl py         
-     8     -0.223410  1 C  py                31      0.196188  6 Cl px         
+    34     -1.740338  6 Cl s                 30      1.702698  6 Cl s          
+    32     -0.408072  6 Cl py                26     -0.378945  6 Cl s          
+    33      0.253266  6 Cl pz                36      0.233234  6 Cl py         
+     8     -0.224258  1 C  py                31      0.194117  6 Cl px         
 
- Vector   24  Occ=0.000000D+00  E= 8.066394D-01
+ Vector   24  Occ=0.000000D+00  E= 8.052148D-01
               MO Center=  3.9D-01, -8.9D-01,  4.7D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.038359  6 Cl px                35     -0.960254  6 Cl px         
-    33     -0.495641  6 Cl pz                37      0.457576  6 Cl pz         
-    27     -0.299174  6 Cl px                 7     -0.250537  1 C  px         
-    23     -0.204145  5 H  s                 21      0.186321  4 H  s          
-    32      0.186653  6 Cl py                36     -0.172627  6 Cl py         
+    31      0.999596  6 Cl px                35     -0.924522  6 Cl px         
+    33     -0.588051  6 Cl pz                37      0.542562  6 Cl pz         
+    27     -0.288000  6 Cl px                 7     -0.245045  1 C  px         
+    21      0.199143  4 H  s                 23     -0.194067  5 H  s          
+    29      0.169453  6 Cl pz                 3      0.162775  1 C  px         
 
- Vector   25  Occ=0.000000D+00  E= 8.082126D-01
-              MO Center=  4.1D-01, -9.2D-01,  4.9D-01, r^2= 2.2D+00
+ Vector   25  Occ=0.000000D+00  E= 8.064150D-01
+              MO Center=  4.1D-01, -9.2D-01,  4.9D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.891802  6 Cl pz                37     -0.827063  6 Cl pz         
-    32      0.706015  6 Cl py                36     -0.662963  6 Cl py         
-    31      0.301141  6 Cl px                35     -0.278504  6 Cl px         
-    29     -0.256762  6 Cl pz                19      0.203894  3 H  s          
-    28     -0.203056  6 Cl py                 9     -0.185304  1 C  pz         
+    33      0.830381  6 Cl pz                37     -0.769186  6 Cl pz         
+    32      0.723940  6 Cl py                36     -0.680014  6 Cl py         
+    31      0.411142  6 Cl px                35     -0.379783  6 Cl px         
+    29     -0.239101  6 Cl pz                28     -0.208223  6 Cl py         
+    19      0.206830  3 H  s                  9     -0.172595  1 C  pz         
 
- Vector   26  Occ=0.000000D+00  E= 8.599106D-01
+ Vector   26  Occ=0.000000D+00  E= 8.583093D-01
               MO Center=  2.9D-01, -6.8D-01,  3.3D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.382490  6 Cl s                 36      1.267743  6 Cl py         
-    30     -0.888227  6 Cl s                 32     -0.823469  6 Cl py         
-     8      0.809883  1 C  py                37     -0.805053  6 Cl pz         
-    35     -0.612907  6 Cl px                33      0.526042  6 Cl pz         
-     9     -0.497828  1 C  pz                31      0.398931  6 Cl px         
+    34      1.377547  6 Cl s                 36      1.266626  6 Cl py         
+    30     -0.883273  6 Cl s                 32     -0.822617  6 Cl py         
+     8      0.809030  1 C  py                37     -0.808394  6 Cl pz         
+    35     -0.612750  6 Cl px                33      0.529664  6 Cl pz         
+     9     -0.498644  1 C  pz                31      0.398843  6 Cl px         
 
- Vector   27  Occ=0.000000D+00  E= 9.520469D-01
-              MO Center= -9.7D-02,  3.3D-01, -1.2D-01, r^2= 2.6D+00
+ Vector   27  Occ=0.000000D+00  E= 9.501281D-01
+              MO Center= -9.9D-02,  3.3D-01, -1.2D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.296961  1 C  px                 9     -0.731455  1 C  pz         
-     3     -0.660914  1 C  px                35     -0.573411  6 Cl px         
-    21     -0.469325  4 H  s                 23      0.469457  5 H  s          
-     5      0.372603  1 C  pz                31      0.350965  6 Cl px         
-    37      0.321466  6 Cl pz                33     -0.197024  6 Cl pz         
+     7      1.291462  1 C  px                 9     -0.741976  1 C  pz         
+     3     -0.657997  1 C  px                35     -0.572800  6 Cl px         
+    21     -0.470918  4 H  s                 23      0.465843  5 H  s          
+     5      0.379078  1 C  pz                31      0.351128  6 Cl px         
+    37      0.327411  6 Cl pz                33     -0.201341  6 Cl pz         
 
- Vector   28  Occ=0.000000D+00  E= 9.666353D-01
+ Vector   28  Occ=0.000000D+00  E= 9.646712D-01
               MO Center= -2.2D-01,  1.4D-01, -3.8D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.147535  1 C  pz                 8      0.897151  1 C  py         
-     5     -0.607476  1 C  pz                 7      0.532346  1 C  px         
-    19     -0.489097  3 H  s                 37     -0.466240  6 Cl pz         
-     4     -0.449506  1 C  py                36     -0.363643  6 Cl py         
-    21      0.289209  4 H  s                 23      0.290416  5 H  s          
+     9      1.140593  1 C  pz                 8      0.898389  1 C  py         
+     5     -0.602817  1 C  pz                 7      0.544473  1 C  px         
+    19     -0.491138  3 H  s                 37     -0.464320  6 Cl pz         
+     4     -0.449564  1 C  py                36     -0.367726  6 Cl py         
+    23      0.293882  5 H  s                  3     -0.290582  1 C  px         
 
 
  center of mass
@@ -2728,8 +2665,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  -----------   ------   -------------------------------------------------------
     1 C    6     6.70   1.99  0.37  1.52  1.23  1.60
     2 F    9     9.88   1.98  0.41  2.47  1.59  3.42
-    3 H    1     0.71   0.44  0.28
-    4 H    1     0.72   0.47  0.25
+    3 H    1     0.72   0.44  0.28
+    4 H    1     0.72   0.47  0.24
     5 H    1     0.72   0.47  0.25
     6 Cl  17    17.27   2.00  1.96  5.91  1.11  2.98  0.89  2.43
 
@@ -2740,19 +2677,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -1.292425      0.000000     17.137869
-     1   0 1 0     -4.058697      0.000000     26.803719
-     1   0 0 1     -3.194838      0.000000     35.005391
+     1   1 0 0     -1.291389      0.000000     17.137869
+     1   0 1 0     -4.070782      0.000000     26.803719
+     1   0 0 1     -3.197306      0.000000     35.005391
 
-     2   2 0 0    -19.938376      0.000000     26.706036
-     2   1 1 0     -3.416671      0.000000      6.768958
-     2   1 0 1     -2.207543      0.000000     38.107244
-     2   0 2 0    -50.785510      0.000000    377.078053
-     2   0 1 1    -13.196848      0.000000     96.348994
-     2   0 0 2    -25.909853      0.000000     94.100986
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -19.925142      0.000000     26.706036
+     2   1 1 0     -3.420804      0.000000      6.768958
+     2   1 0 1     -2.199893      0.000000     38.107244
+     2   0 2 0    -50.773066      0.000000    377.078053
+     2   0 1 1    -13.202535      0.000000     96.348994
+     2   0 0 2    -25.891196      0.000000     94.100986
 
                               NWChem Gradients Module
                               -----------------------
@@ -2769,37 +2703,37 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.491484   0.879323  -0.721182   -0.003408  -0.013521  -0.009081
-   2 F       0.782580   5.745083   2.669649    0.003093   0.012707   0.008725
-   3 H      -0.037501   2.517838   0.459690    0.000725   0.000395   0.000331
-   4 H       0.454853   0.853090  -2.515294   -0.000160   0.000310   0.000183
-   5 H      -2.474466   0.474281  -0.867565   -0.000193  -0.000031  -0.000202
-   6 Cl      0.888274  -2.001363   1.072283   -0.000057   0.000140   0.000045
+   1 C      -0.491484   0.879323  -0.721182   -0.003248  -0.013023  -0.008807
+   2 F       0.782580   5.745083   2.669649    0.002437   0.011021   0.008653
+   3 H      -0.037501   2.517838   0.459690    0.001253   0.001677   0.000797
+   4 H       0.454853   0.853090  -2.515294   -0.000086   0.000055  -0.000198
+   5 H      -2.474466   0.474281  -0.867565   -0.000228   0.000047  -0.000161
+   6 Cl      0.888274  -2.001363   1.072283   -0.000128   0.000222  -0.000285
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.37   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.37   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     5
- neb: final energy  -595.64682393904843     
- neb: sum0=  0.13306878572406311                        90
+ neb: final energy  -595.64853154875811     
+ neb: sum0=  0.13273104815734685                        90
 
  neb: Initial Path Energy    
  neb: -----------------------
- neb:                     1  -595.76267000745702     
- neb:                     2  -595.68773148116929     
- neb:                     3  -595.60636556341069     
- neb:                     4  -595.62872039758611     
- neb:                     5  -595.64682393904843     
+ neb:                     1  -595.76451116750650     
+ neb:                     2  -595.68844693339940     
+ neb:                     3  -595.60689709545670     
+ neb:                     4  -595.62880786501682     
+ neb:                     5  -595.64853154875811     
 
 
- XYZ FILE for bead_list:bead_list                                         
+ XYZ FILE for bead_list:bead                                              
  ------------------------------------------
                     6
- energy=  -595.76267000745702     
+energy=   -595.764511
 C          -0.129967    1.217025    0.011417
 F          -0.349175    2.621331   -0.010145
 H           0.429645    0.964579    0.895286
@@ -2807,7 +2741,7 @@ H           0.422060    0.933614   -0.867230
 H          -1.081276    0.715716    0.024032
 Cl          0.244232   -1.971061   -0.001723
                     6
- energy=  -595.68773148116929     
+energy=   -595.688447
 C          -0.162496    1.029098   -0.086846
 F          -0.158351    2.726039    0.345571
 H           0.317272    1.056530    0.732279
@@ -2815,7 +2749,7 @@ H           0.376719    0.813069   -0.983181
 H          -1.138315    0.599531   -0.096750
 Cl          0.300688   -1.743065    0.140565
                     6
- energy=  -595.60636556341069     
+energy=   -595.606897
 C          -0.195024    0.841171   -0.185108
 F           0.032474    2.830748    0.701286
 H           0.204900    1.148480    0.569272
@@ -2823,7 +2757,7 @@ H           0.331379    0.692525   -1.099133
 H          -1.195353    0.483347   -0.217532
 Cl          0.357143   -1.515068    0.282852
                     6
- energy=  -595.62872039758611     
+energy=   -595.628808
 C          -0.227553    0.653244   -0.283371
 F           0.223299    2.935457    1.057001
 H           0.092528    1.240431    0.406265
@@ -2831,7 +2765,7 @@ H           0.286038    0.571980   -1.215084
 H          -1.252392    0.367163   -0.338314
 Cl          0.413599   -1.287072    0.425140
                     6
- energy=  -595.64682393904843     
+energy=   -595.648532
 C          -0.260082    0.465317   -0.381633
 F           0.414123    3.040166    1.412717
 H          -0.019845    1.332382    0.243257
@@ -2839,920 +2773,57 @@ H           0.240698    0.451436   -1.331036
 H          -1.309431    0.250979   -0.459095
 Cl          0.470054   -1.059075    0.567428
 
- neb:Path Energy, Path Distance, |G_neb|:  -2863.1984067875337        4.8067913752857532       0.36478594507472889     
+ neb:Path Energy, Path Distance, |G_neb|:  -2863.2021426697565        4.8067913752857532       0.36432272528260828     
  neb: iteration #                    1
  neb: using fixed point
- neb: |<s|s>|,<g|s>=   7.2957189014945772E-002  0.13306878572406311     
+ neb: |<s|s>|,<g|s>=   7.2864545056521651E-002  0.13273104815734685     
  neb: taking fixed point step, running internal beads
  neb: running bead                     2
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.30759431    1.94508224   -0.16494120     2.000
-     2   -0.29912052    5.15112225    0.65315926     1.720
-     3    0.60006813    1.99632098    1.38463253     1.300
-     4    0.71186269    1.53646050   -1.85814231     1.300
-     5   -2.15127317    1.13291609   -0.18296978     1.300
-     6    0.56831369   -3.29365061    0.26584245     2.050
+     1   -0.30760414    1.94508521   -0.16494017     2.000
+     2   -0.29911434    5.15112658    0.65316027     1.720
+     3    0.60006729    1.99632108    1.38463198     1.300
+     4    0.71186302    1.53645937   -1.85814280     1.300
+     5   -2.15126982    1.13291742   -0.18297038     1.300
+     6    0.56831451   -3.29365823    0.26584205     2.050
  number of segments per atom =         32
- number of   points per atom =        640
+ number of   points per atom =         32
  atom (   nspa,  nppa )
  ----------------------
-    1 (     19,   179 )     179
-    2 (     24,   397 )     397
-    3 (      8,    99 )      99
-    4 (      9,   141 )     141
-    5 (     14,   135 )     135
-    6 (     28,   498 )     498
- number of -cosmo- surface points =      102
- molecular surface =     90.656 angstrom**2
- molecular volume  =     56.066 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at       6.2s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at       6.2s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 102
-rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 102
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.892D+04 #integrals = 1.690D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6879760873  2.27D-03  6.25D-04      6.2
-                 2     -595.6879766659  2.65D-05  1.14D-05      6.2
-                 3     -595.6879766537  2.35D-06  1.22D-06      6.3
-                 4     -595.6879767126  1.15D-06  4.78D-07      6.4
-                 5     -595.6879766152  9.75D-07  4.13D-07      6.5
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6879766152
- (electrostatic) solvation energy =       595.6879766152 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.687976615166
-      One-electron energy =   -999.734883008211
-      Two-electron energy =    317.583898668668
- Nuclear repulsion energy =     79.959229485876
-             COSMO energy =      6.503778238502
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9779
-    2  -26.0332
-    3  -11.2310
-    4  -10.3668
-    5   -7.8297
-    6   -7.8295
-    7   -7.8295
-    8   -1.4223
-    9   -0.9675
-   10   -0.9350
-   11   -0.6550
-   12   -0.6088
-   13   -0.5121
-   14   -0.5042
-   15   -0.4862
-   16   -0.3670
-   17   -0.3667
-   18   -0.3613
-   19    0.2022
-   20    0.3122
-   21    0.3582
-   22    0.3872
-   23    0.7377
-   24    0.8475
-   25    0.8595
-   26    0.8982
-   27    0.9269
-   28    0.9436
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.422326D+00
-              MO Center= -1.6D-01,  2.7D+00,  3.3D-01, r^2= 4.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.796065  2 F  s                 10     -0.249653  2 F  s          
-    11      0.237920  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.674713D-01
-              MO Center=  2.6D-02,  3.8D-02,  3.4D-02, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.460969  1 C  s                 30      0.329981  6 Cl s          
-    34      0.319278  6 Cl s                 26     -0.272978  6 Cl s          
-     2      0.179982  1 C  s                  1     -0.165355  1 C  s          
-    15     -0.150493  2 F  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.350295D-01
-              MO Center=  1.5D-01, -7.6D-01,  9.0D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.466606  6 Cl s                 30      0.445809  6 Cl s          
-    26     -0.376836  6 Cl s                  6     -0.361820  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.549527D-01
-              MO Center= -1.3D-01,  1.2D+00,  2.4D-02, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.328479  1 C  pz                19      0.236029  3 H  s          
-     9      0.227479  1 C  pz                 3      0.186120  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.088118D-01
-              MO Center= -2.3D-01,  1.1D+00, -1.9D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.317368  1 C  px                 7      0.264629  1 C  px         
-    21      0.208839  4 H  s                 23     -0.205298  5 H  s          
-     5     -0.190259  1 C  pz                16      0.173657  2 F  px         
-    12      0.159758  2 F  px                 9     -0.158415  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-5.121052D-01
-              MO Center= -1.5D-01,  2.5D+00,  2.9D-01, r^2= 1.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.482754  2 F  pz                14      0.412556  2 F  pz         
-    16      0.259747  2 F  px                12      0.222388  2 F  px         
-    17      0.154798  2 F  py                 8     -0.151141  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-5.041640D-01
-              MO Center= -1.8D-01,  2.4D+00,  2.4D-01, r^2= 1.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.498233  2 F  px                12      0.425725  2 F  px         
-    18     -0.290442  2 F  pz                14     -0.248129  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.862082D-01
-              MO Center= -1.1D-01,  2.1D+00,  2.8D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.472177  2 F  py                13      0.394777  2 F  py         
-     8     -0.168155  1 C  py                18     -0.166042  2 F  pz         
-    16     -0.164638  2 F  px                 5      0.158314  1 C  pz         
-
- Vector   16  Occ=2.000000D+00  E=-3.670404D-01
-              MO Center=  3.0D-01, -1.7D+00,  1.4D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.550021  6 Cl pz                33      0.523576  6 Cl pz         
-    29     -0.250307  6 Cl pz                35      0.186907  6 Cl px         
-    31      0.177937  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.666976D-01
-              MO Center=  3.0D-01, -1.7D+00,  1.4D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.546404  6 Cl px                31      0.520636  6 Cl px         
-    27     -0.248839  6 Cl px                37     -0.186600  6 Cl pz         
-    33     -0.177746  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.613146D-01
-              MO Center=  2.8D-01, -1.5D+00,  1.5D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.570759  6 Cl py                32      0.541080  6 Cl py         
-    28     -0.258628  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 2.022250D-01
-              MO Center= -1.8D-01,  1.4D+00, -4.4D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.682299  1 C  py                 4      0.402993  1 C  py         
-    17      0.404067  2 F  py                15     -0.317582  2 F  s          
-    13      0.255539  2 F  py                20      0.227594  3 H  s          
-     7     -0.201047  1 C  px                 9     -0.188916  1 C  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.121618D-01
-              MO Center= -2.8D-01,  7.1D-01, -4.0D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.260496  1 C  s                 22     -1.310258  4 H  s          
-    24     -1.279408  5 H  s                 20     -0.719402  3 H  s          
-     8     -0.444216  1 C  py                 9     -0.284428  1 C  pz         
-     1     -0.155500  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.581582D-01
-              MO Center= -3.8D-01,  7.1D-01, -5.1D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.529063  5 H  s                 22      1.511331  4 H  s          
-     7     -1.197980  1 C  px                 9      0.718133  1 C  pz         
-     3     -0.267043  1 C  px                 8     -0.167467  1 C  py         
-     5      0.158868  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.871964D-01
-              MO Center=  2.9D-01,  1.0D+00,  7.0D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.470794  3 H  s                  9     -1.395923  1 C  pz         
-     6     -0.948239  1 C  s                  7     -0.796913  1 C  px         
-    24     -0.666223  5 H  s                 22     -0.619708  4 H  s          
-     8     -0.339347  1 C  py                 5     -0.213381  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.376581D-01
-              MO Center=  3.1D-01, -1.7D+00,  1.5D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.751839  6 Cl s                 34     -1.603698  6 Cl s          
-    26     -0.420768  6 Cl s                  6     -0.368472  1 C  s          
-     4     -0.227374  1 C  py                36      0.194387  6 Cl py         
-    32     -0.192953  6 Cl py                20      0.156780  3 H  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.474822D-01
-              MO Center=  5.7D-02, -7.0D-01, -4.3D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.968552  1 C  pz                33     -0.879196  6 Cl pz         
-    37      0.793918  6 Cl pz                 7      0.471741  1 C  px         
-    20     -0.417171  3 H  s                 19     -0.383499  3 H  s          
-    31     -0.363489  6 Cl px                 5     -0.350446  1 C  pz         
-    35      0.328816  6 Cl px                29      0.257014  6 Cl pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.594724D-01
-              MO Center=  2.3D-01, -1.1D+00,  1.2D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.979316  6 Cl px                35     -0.896158  6 Cl px         
-     7     -0.648180  1 C  px                33     -0.469981  6 Cl pz         
-    37      0.430138  6 Cl pz                23     -0.284166  5 H  s          
-    27     -0.285283  6 Cl px                21      0.261854  4 H  s          
-     9      0.254336  1 C  pz                 3      0.252268  1 C  px         
-
- Vector   26  Occ=0.000000D+00  E= 8.981875D-01
-              MO Center=  2.2D-01, -1.2D+00,  1.1D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.033203  6 Cl py                36     -0.931641  6 Cl py         
-     6     -0.355384  1 C  s                  4     -0.346695  1 C  py         
-    31     -0.321863  6 Cl px                28     -0.301080  6 Cl py         
-    33     -0.299724  6 Cl pz                35      0.298587  6 Cl px         
-    37      0.282305  6 Cl pz                 8      0.195114  1 C  py         
-
- Vector   27  Occ=0.000000D+00  E= 9.268520D-01
-              MO Center= -4.5D-02, -3.9D-02, -1.3D-01, r^2= 4.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.068569  1 C  pz                 7      0.681479  1 C  px         
-    33      0.596919  6 Cl pz                37     -0.593482  6 Cl pz         
-     5     -0.502389  1 C  pz                32      0.387644  6 Cl py         
-    36     -0.378238  6 Cl py                19     -0.375799  3 H  s          
-     3     -0.336705  1 C  px                31      0.331808  6 Cl px         
-
- Vector   28  Occ=0.000000D+00  E= 9.435683D-01
-              MO Center= -3.5D-02,  5.0D-01,  5.9D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.039537  1 C  px                 9     -0.686208  1 C  pz         
-     3     -0.574706  1 C  px                35     -0.496965  6 Cl px         
-    31      0.488122  6 Cl px                21     -0.445344  4 H  s          
-    23      0.416534  5 H  s                  5      0.374150  1 C  pz         
-    37      0.334202  6 Cl pz                33     -0.329517  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.13992349 y =   0.15554410 z =   0.27633098
-
- moments of inertia (a.u.)
- ------------------
-         945.952107982547         103.556244420010           0.586359672726
-         103.556244420010          29.396977651615         -26.186087669134
-           0.586359672726         -26.186087669134         953.188198551273
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.31   1.99  0.41  1.50  1.08  1.34
-    2 F    9     9.50   1.98  0.44  2.43  1.55  3.09
-    3 H    1     0.72   0.55  0.17
-    4 H    1     0.75   0.48  0.27
-    5 H    1     0.75   0.48  0.26
-    6 Cl  17    17.96   2.00  1.96  5.91  1.05  2.94  0.99  3.12
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.543045      0.000000      4.284340
-     1   0 1 0      1.434120      0.000000      6.704231
-     1   0 0 1     -0.682815      0.000000      8.751628
-
-     2   2 0 0    -20.135838      0.000000     12.358417
-     2   1 1 0      2.621199      0.000000    -49.423623
-     2   1 0 1     -0.040585      0.000000      1.016192
-     2   0 2 0    -43.106207      0.000000    453.554405
-     2   0 1 1     -0.746551      0.000000     13.172436
-     2   0 0 2    -20.022391      0.000000     10.607592
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.307594   1.945082  -0.164941    0.046361  -0.065231   0.066261
-   2 F      -0.299121   5.151122   0.653159    0.017020   0.050577   0.041368
-   3 H       0.600068   1.996321   1.384633   -0.067204   0.037166  -0.105835
-   4 H       0.711863   1.536460  -1.858142   -0.003518  -0.016365   0.002386
-   5 H      -2.151273   1.132916  -0.182970    0.008375  -0.014112  -0.004351
-   6 Cl      0.568314  -3.293651   0.265842   -0.001034   0.007964   0.000173
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
-                 ----------------------------------------
- neb: finished bead                     2
- neb: final energy  -595.68797661516567     
- neb: running bead                     3
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.36925957    1.58869912   -0.35127070     2.000
-     2    0.06133387    5.34927292    1.32516255     1.720
-     3    0.38804845    2.17089637    1.07736351     1.300
-     4    0.62623250    1.30883348   -2.07714375     1.300
-     5   -2.25901908    0.91353043   -0.41108204     1.300
-     6    0.67492035   -2.86298088    0.53455139     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   192 )     192
-    2 (     26,   438 )     438
-    3 (      8,    45 )      45
-    4 (     11,   146 )     146
-    5 (     14,   141 )     141
-    6 (     28,   480 )     480
+    1 (     19,     0 )       0
+    2 (     23,     0 )       0
+    3 (     11,     0 )       0
+    4 (     14,     0 )       0
+    5 (     14,     0 )       0
+    6 (     28,     0 )       0
  number of -cosmo- surface points =      109
- molecular surface =     91.147 angstrom**2
- molecular volume  =     56.479 angstrom**3
- G(cav/disp)       =      1.316 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at       7.1s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at       7.1s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.898D+04 #integrals = 1.759D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6071845530  4.58D-03  1.25D-03      7.1
-                 2     -595.6071855019  2.10D-04  8.83D-05      7.2
-                 3     -595.6071848268  3.09D-05  1.30D-05      7.3
-                 4     -595.6071848260  3.27D-06  1.34D-06      7.3
-                 5     -595.6071846775  7.73D-07  4.57D-07      7.4
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6071846775
- (electrostatic) solvation energy =       595.6071846775 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.607184677472
-      One-electron energy =  -1000.653309783727
-      Two-electron energy =    318.289130184953
- Nuclear repulsion energy =     80.301959049642
-             COSMO energy =      6.455035871661
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0094
-    2  -25.8864
-    3  -11.2494
-    4  -10.3986
-    5   -7.8617
-    6   -7.8607
-    7   -7.8607
-    8   -1.3001
-    9   -1.0074
-   10   -0.9455
-   11   -0.6788
-   12   -0.6204
-   13   -0.4198
-   14   -0.4050
-   15   -0.4009
-   16   -0.3896
-   17   -0.3890
-   18   -0.3542
-   19    0.1079
-   20    0.3040
-   21    0.3450
-   22    0.4396
-   23    0.7365
-   24    0.8200
-   25    0.8353
-   26    0.9165
-   27    0.9292
-   28    0.9324
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.300136D+00
-              MO Center=  3.1D-02,  2.8D+00,  6.9D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.816550  2 F  s                 10     -0.251614  2 F  s          
-    11      0.232188  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.007372D+00
-              MO Center=  7.2D-02, -2.5D-01,  5.1D-02, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.431592  1 C  s                 30      0.384965  6 Cl s          
-    34      0.348766  6 Cl s                 26     -0.313394  6 Cl s          
-     2      0.169342  1 C  s                  1     -0.154219  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.455036D-01
-              MO Center=  1.2D-01, -4.0D-01,  9.5D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34     -0.435834  6 Cl s                  6      0.423877  1 C  s          
-    30     -0.409428  6 Cl s                 26      0.345871  6 Cl s          
-     2      0.171696  1 C  s                  1     -0.151352  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.787665D-01
-              MO Center= -1.6D-01,  9.2D-01, -9.0D-02, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.355976  1 C  pz                19      0.258361  3 H  s          
-     9      0.246154  1 C  pz                 3      0.193912  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.204307D-01
-              MO Center= -2.8D-01,  7.2D-01, -3.8D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.352465  1 C  px                 7      0.259021  1 C  px         
-    21      0.233195  4 H  s                 23     -0.228988  5 H  s          
-     5     -0.210077  1 C  pz                22      0.165443  4 H  s          
-    24     -0.161067  5 H  s                  9     -0.154338  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.198311D-01
-              MO Center=  1.7D-01,  1.5D-01,  3.3D-01, r^2= 4.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.403179  6 Cl py                36      0.381572  6 Cl py         
-    17      0.237729  2 F  py                18      0.212354  2 F  pz         
-     8     -0.198580  1 C  py                13      0.196081  2 F  py         
-    28     -0.191805  6 Cl py                14      0.173854  2 F  pz         
-
- Vector   14  Occ=2.000000D+00  E=-4.050274D-01
-              MO Center=  3.5D-02,  2.7D+00,  6.9D-01, r^2= 7.7D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.538740  2 F  px                12      0.438502  2 F  px         
-    18     -0.315973  2 F  pz                14     -0.257156  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.009157D-01
-              MO Center=  5.6D-02,  2.5D+00,  6.6D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.414409  2 F  pz                14      0.337654  2 F  pz         
-    17     -0.316845  2 F  py                16      0.289478  2 F  px         
-    13     -0.264416  2 F  py                20      0.250516  3 H  s          
-    12      0.236817  2 F  px                 6     -0.223855  1 C  s          
-
- Vector   16  Occ=2.000000D+00  E=-3.895870D-01
-              MO Center=  3.4D-01, -1.3D+00,  3.1D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.486976  6 Cl pz                33      0.482434  6 Cl pz         
-    35      0.255121  6 Cl px                31      0.252196  6 Cl px         
-    29     -0.228628  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.890418D-01
-              MO Center=  3.5D-01, -1.4D+00,  2.8D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.494386  6 Cl px                31      0.491175  6 Cl px         
-    37     -0.267515  6 Cl pz                33     -0.265725  6 Cl pz         
-    27     -0.232587  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.541647D-01
-              MO Center=  1.5D-01,  1.2D+00,  5.3D-01, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.437416  2 F  py                36     -0.377965  6 Cl py         
-    13      0.351815  2 F  py                32     -0.335976  6 Cl py         
-    18      0.230645  2 F  pz                14      0.181946  2 F  pz         
-    28      0.161121  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 1.079260D-01
-              MO Center= -1.5D-01,  8.2D-01, -1.0D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.678675  1 C  py                 4      0.421676  1 C  py         
-    36      0.295834  6 Cl py                32      0.193711  6 Cl py         
-    17      0.183909  2 F  py                 7     -0.178468  1 C  px         
-     9     -0.154419  1 C  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.040478D-01
-              MO Center= -4.0D-01,  5.6D-01, -6.8D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.095483  1 C  s                 22     -1.405664  4 H  s          
-    24     -1.348407  5 H  s                  9     -0.541657  1 C  pz         
-     8     -0.348294  1 C  py                20     -0.277690  3 H  s          
-     7     -0.232462  1 C  px         
-
- Vector   21  Occ=0.000000D+00  E= 3.450017D-01
-              MO Center= -4.6D-01,  5.9D-01, -6.2D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.550794  5 H  s                 22      1.495481  4 H  s          
-     7     -1.213271  1 C  px                 9      0.697336  1 C  pz         
-     3     -0.264822  1 C  px                 8     -0.169220  1 C  py         
-     5      0.152376  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 4.396202D-01
-              MO Center=  2.9D-01,  1.1D+00,  7.3D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.939085  3 H  s                  6     -1.517701  1 C  s          
-     9     -1.452747  1 C  pz                 7     -0.782280  1 C  px         
-     8     -0.595409  1 C  py                24     -0.503775  5 H  s          
-    22     -0.466710  4 H  s                 15     -0.233318  2 F  s          
-    17      0.193137  2 F  py                 5     -0.174099  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.364893D-01
-              MO Center=  4.3D-01, -1.7D+00,  3.6D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.735734  6 Cl s                 34     -1.607525  6 Cl s          
-    26     -0.411633  6 Cl s                  6     -0.340920  1 C  s          
-    32     -0.320676  6 Cl py                36      0.292708  6 Cl py         
-    20      0.184761  3 H  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.199786D-01
-              MO Center=  8.6D-02, -6.2D-01,  2.2D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.960195  1 C  pz                33     -0.808824  6 Cl pz         
-    37      0.703694  6 Cl pz                20     -0.457920  3 H  s          
-     7      0.453670  1 C  px                19     -0.401263  3 H  s          
-     8      0.393326  1 C  py                32     -0.388747  6 Cl py         
-     5     -0.349267  1 C  pz                36      0.345653  6 Cl py         
-
- Vector   25  Occ=0.000000D+00  E= 8.352824D-01
-              MO Center=  2.4D-01, -8.2D-01,  1.9D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.925938  6 Cl px                35     -0.829093  6 Cl px         
-     7     -0.672840  1 C  px                33     -0.467116  6 Cl pz         
-    37      0.419979  6 Cl pz                 3      0.303031  1 C  px         
-     9      0.297881  1 C  pz                23     -0.295574  5 H  s          
-    21      0.285305  4 H  s                 27     -0.270406  6 Cl px         
-
- Vector   26  Occ=0.000000D+00  E= 9.165112D-01
-              MO Center=  1.8D-01, -6.8D-01,  1.0D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.716951  1 C  pz                37     -0.709716  6 Cl pz         
-    33      0.682899  6 Cl pz                36      0.567858  6 Cl py         
-    32     -0.557682  6 Cl py                35     -0.537319  6 Cl px         
-    31      0.517167  6 Cl px                 8      0.484361  1 C  py         
-     7      0.440912  1 C  px                19     -0.411929  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.291869D-01
-              MO Center= -1.0D-02,  2.2D-01,  5.1D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.097758  1 C  px                35     -0.592154  6 Cl px         
-     3     -0.589034  1 C  px                 9     -0.546967  1 C  pz         
-    31      0.543134  6 Cl px                23      0.443722  5 H  s          
-    37      0.377762  6 Cl pz                21     -0.358756  4 H  s          
-    33     -0.350797  6 Cl pz                 5      0.308185  1 C  pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.323754D-01
-              MO Center=  1.8D-02, -4.2D-01, -5.6D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36     -0.993645  6 Cl py                 9      0.974644  1 C  pz         
-    32      0.902020  6 Cl py                34     -0.495536  6 Cl s          
-    30      0.440908  6 Cl s                  5     -0.436516  1 C  pz         
-     7      0.418368  1 C  px                21      0.372409  4 H  s          
-    37     -0.291281  6 Cl pz                23      0.281879  5 H  s          
-
-
- center of mass
- --------------
- x =   0.27657110 y =   0.36243284 z =   0.55415369
-
- moments of inertia (a.u.)
- ------------------
-         888.141390485709          75.696545673775          -5.189285956144
-          75.696545673775          47.386918285121         -59.842095780907
-          -5.189285956144         -59.842095780907         876.853489965123
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.35   1.99  0.45  1.47  1.11  1.33
-    2 F    9     9.73   1.98  0.42  2.46  1.58  3.29
-    3 H    1     0.68   0.54  0.13
-    4 H    1     0.71   0.48  0.23
-    5 H    1     0.71   0.48  0.23
-    6 Cl  17    17.82   2.00  1.96  5.91  1.06  2.94  0.97  2.98
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.878217      0.000000      8.565355
-     1   0 1 0     -0.742361      0.000000     13.398236
-     1   0 0 1     -1.745504      0.000000     17.495350
-
-     2   2 0 0    -19.689457      0.000000     14.241685
-     2   1 1 0      1.231980      0.000000    -33.817494
-     2   1 0 1     -0.365027      0.000000      7.688946
-     2   0 2 0    -47.221753      0.000000    419.279863
-     2   0 1 1     -4.265843      0.000000     33.677221
-     2   0 0 2    -20.925751      0.000000     27.046743
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.369260   1.588699  -0.351271    0.068281   0.081312   0.139747
-   2 F       0.061334   5.349273   1.325163    0.009135   0.009950   0.018472
-   3 H       0.388048   2.170896   1.077364   -0.086073  -0.054265  -0.161292
-   4 H       0.626232   1.308833  -2.077144   -0.003257  -0.018658   0.005153
-   5 H      -2.259019   0.913530  -0.411082    0.011877  -0.016918  -0.002678
-   6 Cl      0.674920  -2.862981   0.534551    0.000038  -0.001421   0.000599
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.39   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     3
- neb: final energy  -595.60718467747154     
- neb: running bead                     4
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ molecular surface =    107.835 angstrom**2
+ molecular volume  =     66.631 angstrom**3
+ G(cav/disp)       =      1.399 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -3761,31 +2832,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.43025412    1.23332435   -0.53617475     2.000
-     2    0.42185924    5.54708328    1.99722802     1.720
-     3    0.17527759    2.34491665    0.76866526     1.300
-     4    0.54056834    1.08105631   -2.29615843     1.300
-     5   -2.36672447    0.69400688   -0.63925684     1.300
-     6    0.78152994   -2.43213605    0.80327770     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     23,   196 )     196
-    2 (     28,   475 )     475
-    3 (      3,     7 )       7
-    4 (     13,   154 )     154
-    5 (     14,   150 )     150
-    6 (     27,   459 )     459
- number of -cosmo- surface points =      108
- molecular surface =     91.180 angstrom**2
- molecular volume  =     56.435 angstrom**3
- G(cav/disp)       =      1.316 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -3821,7 +2867,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at       8.0s
+ Forming initial guess at       9.2s
 
 
  Loading old vectors from job with title :
@@ -3829,7 +2875,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at       8.0s
+ Starting SCF solution at       9.2s
 
 
 
@@ -3842,817 +2888,269 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 109 long, buffer is 108
-rtdb_seq_get: "cosmo:qrawe" is 109 long, buffer is 108
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.853D+04 #integrals = 1.752D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6290895486  3.24D-03  1.10D-03      8.1
-                 2     -595.6290907505  4.03D-05  2.49D-05      8.1
-                 3     -595.6290904668  2.21D-06  1.73D-06      8.2
-                 4     -595.6290906710  9.77D-07  5.13D-07      8.3
+                 1     -595.6886903509  2.27D-03  6.36D-04      9.2
+                 2     -595.6886907557  3.13D-05  1.27D-05      9.4
+                 3     -595.6886907624  3.40D-06  1.52D-06      9.6
+                 4     -595.6886907542  4.43D-07  2.46D-07      9.7
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6290906710
- (electrostatic) solvation energy =       595.6290906710 (******** kcal/mol)
+                 sol phase energy =      -595.6886907542
+ (electrostatic) solvation energy =       595.6886907542 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.629090670969
-      One-electron energy =  -1001.989052587883
-      Two-electron energy =    318.919903995384
- Nuclear repulsion energy =     81.023405223358
-             COSMO energy =      6.416652698172
+         Total SCF energy =   -595.688690754170
+      One-electron energy =   -999.808245194573
+      Two-electron energy =    317.585187081234
+ Nuclear repulsion energy =     79.959139491180
+             COSMO energy =      6.575227867989
 
-        Time for solution =      0.4s
+        Time for solution =      0.6s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0564
-    2  -25.8088
-    3  -11.2328
-    4  -10.4468
-    5   -7.9103
-    6   -7.9080
-    7   -7.9079
-    8   -1.2366
-    9   -1.0525
-   10   -0.9366
-   11   -0.6507
-   12   -0.6145
-   13   -0.4474
-   14   -0.4231
-   15   -0.4210
-   16   -0.3457
-   17   -0.3449
-   18   -0.3306
-   19    0.1198
-   20    0.3041
-   21    0.3428
-   22    0.5002
-   23    0.7296
-   24    0.8060
-   25    0.8166
-   26    0.8806
-   27    0.9331
-   28    0.9341
+    1 -103.9809
+    2  -26.0341
+    3  -11.2318
+    4  -10.3699
+    5   -7.8328
+    6   -7.8326
+    7   -7.8326
+    8   -1.4230
+    9   -0.9693
+   10   -0.9373
+   11   -0.6558
+   12   -0.6095
+   13   -0.5129
+   14   -0.5048
+   15   -0.4871
+   16   -0.3702
+   17   -0.3699
+   18   -0.3643
+   19    0.2012
+   20    0.3115
+   21    0.3575
+   22    0.3863
+   23    0.7349
+   24    0.8453
+   25    0.8567
+   26    0.8954
+   27    0.9254
+   28    0.9426
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.236596D+00
-              MO Center=  2.2D-01,  2.9D+00,  1.1D+00, r^2= 3.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.825827  2 F  s                 10     -0.252783  2 F  s          
-    11      0.229324  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.052453D+00
-              MO Center=  2.0D-01, -6.6D-01,  1.9D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.478328  6 Cl s                 34      0.409133  6 Cl s          
-    26     -0.384469  6 Cl s                  6      0.353287  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.366230D-01
-              MO Center= -3.5D-02,  9.4D-02, -6.6D-02, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.547672  1 C  s                 34     -0.353926  6 Cl s          
-    30     -0.321103  6 Cl s                 26      0.268405  6 Cl s          
-     2      0.192704  1 C  s                  1     -0.181692  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.507270D-01
-              MO Center= -1.8D-01,  7.6D-01, -1.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.323480  1 C  pz                19      0.255439  3 H  s          
-     9      0.252056  1 C  pz                 4      0.213536  1 C  py         
-     3      0.165730  1 C  px                 8      0.162937  1 C  py         
-
- Vector   12  Occ=2.000000D+00  E=-6.144925D-01
-              MO Center= -3.1D-01,  5.2D-01, -4.7D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.342839  1 C  px                 7      0.262943  1 C  px         
-    21      0.228382  4 H  s                 23     -0.222812  5 H  s          
-     5     -0.203800  1 C  pz                22      0.163690  4 H  s          
-    24     -0.160077  5 H  s                  9     -0.156907  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.474231D-01
-              MO Center=  2.7D-01, -8.2D-01,  2.8D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.472611  6 Cl py                36      0.421288  6 Cl py         
-    28     -0.224189  6 Cl py                 8     -0.180067  1 C  py         
-     4     -0.153861  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.230952D-01
-              MO Center=  4.0D-01, -1.2D+00,  4.2D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.475388  6 Cl pz                37      0.448767  6 Cl pz         
-    31      0.273205  6 Cl px                35      0.258277  6 Cl px         
-    29     -0.222153  6 Cl pz                32      0.195307  6 Cl py         
-    36      0.184339  6 Cl py         
-
- Vector   15  Occ=2.000000D+00  E=-4.209879D-01
-              MO Center=  3.9D-01, -1.2D+00,  4.0D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.493748  6 Cl px                35      0.466290  6 Cl px         
-    33     -0.304516  6 Cl pz                37     -0.287352  6 Cl pz         
-    27     -0.230473  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.457238D-01
-              MO Center=  2.2D-01,  2.9D+00,  1.1D+00, r^2= 4.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.610693  2 F  px                12      0.483772  2 F  px         
-    18     -0.202951  2 F  pz                14     -0.161452  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.448713D-01
-              MO Center=  2.2D-01,  2.9D+00,  1.1D+00, r^2= 5.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.562679  2 F  pz                14      0.443813  2 F  pz         
-    17     -0.237325  2 F  py                16      0.200116  2 F  px         
-    13     -0.192514  2 F  py                12      0.157833  2 F  px         
-
- Vector   18  Occ=2.000000D+00  E=-3.305841D-01
-              MO Center=  2.1D-01,  2.7D+00,  9.9D-01, r^2= 1.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.550937  2 F  py                13      0.449044  2 F  py         
-    20     -0.339794  3 H  s                  6      0.314595  1 C  s          
-    18      0.225690  2 F  pz                14      0.183859  2 F  pz         
-     9      0.175195  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.198370D-01
-              MO Center= -7.0D-02,  1.9D-01, -1.1D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.753962  1 C  py                36      0.513511  6 Cl py         
-     4      0.352992  1 C  py                 6     -0.332443  1 C  s          
-    34      0.266350  6 Cl s                 32      0.261018  6 Cl py         
-     9     -0.257669  1 C  pz                 7     -0.244365  1 C  px         
-    37     -0.180714  6 Cl pz                35     -0.164800  6 Cl px         
-
- Vector   20  Occ=0.000000D+00  E= 3.040836D-01
-              MO Center= -4.8D-01,  4.5D-01, -7.8D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.041248  1 C  s                 22     -1.386064  4 H  s          
-    24     -1.386023  5 H  s                  9     -0.636993  1 C  pz         
-     7     -0.331939  1 C  px                 8     -0.225510  1 C  py         
-    20     -0.160845  3 H  s                 30      0.151288  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.428010D-01
-              MO Center= -4.7D-01,  4.7D-01, -7.6D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.524741  4 H  s                 24     -1.528467  5 H  s          
-     7     -1.242482  1 C  px                 9      0.711778  1 C  pz         
-     3     -0.251838  1 C  px                 8     -0.163593  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 5.002001D-01
-              MO Center=  1.4D-01,  1.2D+00,  5.0D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.722747  3 H  s                  6     -1.412176  1 C  s          
-     9     -1.241282  1 C  pz                 8     -0.947894  1 C  py         
-     7     -0.595488  1 C  px                24     -0.419129  5 H  s          
-    22     -0.398027  4 H  s                 15     -0.305290  2 F  s          
-    17      0.301418  2 F  py                 5     -0.176515  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.296375D-01
-              MO Center=  5.2D-01, -1.6D+00,  5.5D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.700494  6 Cl s                 34     -1.634749  6 Cl s          
-    32     -0.413505  6 Cl py                26     -0.391729  6 Cl s          
-    36      0.322415  6 Cl py                 6     -0.273322  1 C  s          
-    20      0.193049  3 H  s                  8     -0.184063  1 C  py         
-    33      0.173502  6 Cl pz                31      0.153082  6 Cl px         
-
- Vector   24  Occ=0.000000D+00  E= 8.060288D-01
-              MO Center=  2.4D-01, -7.7D-01,  2.4D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.822435  6 Cl pz                37     -0.701179  6 Cl pz         
-    32      0.575090  6 Cl py                 9     -0.561285  1 C  pz         
-    36     -0.557725  6 Cl py                 8     -0.492732  1 C  py         
-    19      0.346761  3 H  s                 31      0.343770  6 Cl px         
-    20      0.290823  3 H  s                 35     -0.283410  6 Cl px         
-
- Vector   25  Occ=0.000000D+00  E= 8.166249D-01
-              MO Center=  3.2D-01, -9.3D-01,  3.2D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.983161  6 Cl px                35     -0.888498  6 Cl px         
-    33     -0.516779  6 Cl pz                37      0.470681  6 Cl pz         
-     7     -0.438855  1 C  px                27     -0.285223  6 Cl px         
-    23     -0.235901  5 H  s                 21      0.232616  4 H  s          
-     3      0.228936  1 C  px                 9      0.223990  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.805844D-01
-              MO Center=  1.2D-01, -5.2D-01,  8.3D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.000049  6 Cl py                 8      0.949126  1 C  py         
-    34      0.952002  6 Cl s                 32     -0.711156  6 Cl py         
-    37     -0.707913  6 Cl pz                30     -0.687463  6 Cl s          
-    33      0.574285  6 Cl pz                35     -0.535241  6 Cl px         
-    31      0.423475  6 Cl px                 4     -0.409453  1 C  py         
-
- Vector   27  Occ=0.000000D+00  E= 9.330774D-01
-              MO Center= -5.7D-02,  3.5D-01, -3.0D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.187793  1 C  px                 9     -0.677423  1 C  pz         
-     3     -0.624749  1 C  px                35     -0.585809  6 Cl px         
-    31      0.451537  6 Cl px                23      0.444294  5 H  s          
-    21     -0.441042  4 H  s                  5      0.357695  1 C  pz         
-    37      0.341382  6 Cl pz                33     -0.266839  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.340681D-01
-              MO Center= -7.7D-02,  4.5D-02, -1.6D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.273049  1 C  pz                 7      0.683522  1 C  px         
-    36     -0.671182  6 Cl py                 5     -0.584847  1 C  pz         
-    32      0.503474  6 Cl py                 8      0.471909  1 C  py         
-    37     -0.448801  6 Cl pz                19     -0.401682  3 H  s          
-    33      0.359965  6 Cl pz                34     -0.350555  6 Cl s          
-
-
- center of mass
- --------------
- x =   0.41334553 y =   0.56947970 z =   0.83222828
-
- moments of inertia (a.u.)
- ------------------
-         854.852212022291          45.270167861837         -17.405285301975
-          45.270167861837          81.478761273493        -100.396467870244
-         -17.405285301975        -100.396467870244         815.662189789003
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.54   1.99  0.41  1.51  1.20  1.44
-    2 F    9     9.84   1.98  0.42  2.47  1.58  3.39
-    3 H    1     0.68   0.50  0.18
-    4 H    1     0.71   0.48  0.23
-    5 H    1     0.71   0.48  0.23
-    6 Cl  17    17.52   2.00  1.96  5.91  1.09  2.95  0.93  2.69
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.090830      0.000000     12.850339
-     1   0 1 0     -2.891689      0.000000     20.097363
-     1   0 0 1     -2.592181      0.000000     26.246975
-
-     2   2 0 0    -19.611754      0.000000     19.020133
-     2   1 1 0     -1.131021      0.000000    -15.083570
-     2   1 0 1     -1.097086      0.000000     20.045889
-     2   0 2 0    -49.413964      0.000000    393.766550
-     2   0 1 1     -8.938995      0.000000     61.405407
-     2   0 0 2    -23.035605      0.000000     54.866353
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.430254   1.233324  -0.536175    0.025161   0.121326   0.072334
-   2 F       0.421859   5.547083   1.997228    0.000481   0.006915   0.001186
-   3 H       0.175278   2.344917   0.768665   -0.035427  -0.088219  -0.082885
-   4 H       0.540568   1.081056  -2.296158   -0.000913  -0.009980   0.005000
-   5 H      -2.366724   0.694007  -0.639257    0.008034  -0.010130   0.000633
-   6 Cl      0.781530  -2.432136   0.803278    0.002665  -0.019913   0.003731
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     4
- neb: final energy  -595.62909067096871     
- neb: sum0a,sum0b,sum0,sum0_old=  0.13306878572406311       0.12801331235230579       0.12801331235230579       0.13306878572406311                         1 T   1.0000000000000002E-002
- neb: imax,Gmax=                   45  0.15631714290096391     
-
- neb: Path Energy #                    1
- neb: ----------------------------
- neb:                     1  -595.76267000745702     
- neb:                     2  -595.68797661516567     
- neb:                     3  -595.60718467747154     
- neb:                     4  -595.62909067096871     
- neb:                     5  -595.64682393904843     
-
-
- XYZ FILE for bead_list:bead_list                                         
- ------------------------------------------
-                    6
- energy=  -595.76267000745702     
-C          -0.129967    1.217025    0.011417
-F          -0.349175    2.621331   -0.010145
-H           0.429645    0.964579    0.895286
-H           0.422060    0.933614   -0.867230
-H          -1.081276    0.715716    0.024032
-Cl          0.244232   -1.971061   -0.001723
-                    6
- energy=  -595.68797661516567     
-C          -0.162772    1.029293   -0.087283
-F          -0.158288    2.725855    0.345637
-H           0.317542    1.056407    0.732716
-H           0.376701    0.813060   -0.983286
-H          -1.138404    0.599513   -0.096823
-Cl          0.300739   -1.742924    0.140678
-                    6
- energy=  -595.60718467747154     
-C          -0.195404    0.840703   -0.185884
-F           0.032456    2.830712    0.701246
-H           0.205346    1.148788    0.570116
-H           0.331388    0.692605   -1.099177
-H          -1.195421    0.483419   -0.217535
-Cl          0.357152   -1.515024    0.282872
-                    6
- energy=  -595.62909067096871     
-C          -0.227681    0.652647   -0.283731
-F           0.223238    2.935389    1.056887
-H           0.092753    1.240876    0.406760
-H           0.286056    0.572070   -1.215074
-H          -1.252416    0.367252   -0.338280
-Cl          0.413568   -1.287030    0.425076
-                    6
- energy=  -595.64682393904843     
-C          -0.260082    0.465317   -0.381633
-F           0.414123    3.040166    1.412717
-H          -0.019845    1.332382    0.243257
-H           0.240698    0.451436   -1.331036
-H          -1.309431    0.250979   -0.459095
-Cl          0.470054   -1.059075    0.567428
-
-@neb  
-@neb NEB Method
-@neb algorithm      =         3 (QN Fixed Point - Damped Verlet)
-@neb maxiter        =         5
-@neb nbeads         =         5
-@neb nhist          =        10
-@neb natoms         =         6
-@neb stepsize       = 0.100E-01
-@neb trust          = 0.100E+00
-@neb kbeads         = 0.100E-02
-@neb Gmax tolerance = 0.450E-03
-@neb Grms tolerance = 0.300E-03
-@neb Xmax tolerance = 0.180E-03
-@neb Xrms tolerance = 0.120E-03
-@neb  
-
-@neb Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
-@neb ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb    1    -595.657250    -595.687977    -595.762670    -595.607185  0.15632  0.03771  0.00038  0.00012      8.9
-                                                                ok  
-
- it,converged=                    1 F
- neb: iteration #                    2
- neb: using fixed point
- neb: |<s|s>|,<g|s>=   5.5826563274087325E-002   8.6551669995412278E-002
- neb: taking fixed point step, running internal beads
- neb: running bead                     2
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.30799771    1.94569005   -0.16551674     2.000
-     2   -0.29898176    5.15055872    0.65326829     1.720
-     3    0.60053865    1.99591892    1.38536100     1.300
-     4    0.71182321    1.53646223   -1.85850047     1.300
-     5   -2.15158565    1.13288529   -0.18319496     1.300
-     6    0.56845977   -3.29326379    0.26616384     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   179 )     179
-    2 (     24,   397 )     397
-    3 (      8,    99 )      99
-    4 (      9,   141 )     141
-    5 (     14,   135 )     135
-    6 (     28,   498 )     498
- number of -cosmo- surface points =      102
- molecular surface =     90.656 angstrom**2
- molecular volume  =     56.066 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at       9.0s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at       9.0s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 102
-rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 102
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.892D+04 #integrals = 1.690D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6882157922  2.07D-03  5.77D-04      8.9
-                 2     -595.6882165650  3.49D-05  1.54D-05      9.0
-                 3     -595.6882164442  3.33D-06  1.50D-06      9.0
-                 4     -595.6882165843  1.32D-06  5.27D-07      9.1
-                 5     -595.6882164549  1.95D-06  1.01D-06      9.2
-                 6     -595.6882165674  5.82D-07  2.41D-07      9.3
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6882165674
- (electrostatic) solvation energy =       595.6882165674 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.688216567423
-      One-electron energy =   -999.740959479010
-      Two-electron energy =    317.586877637317
- Nuclear repulsion energy =     79.961772824716
-             COSMO energy =      6.504092449555
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9778
-    2  -26.0334
-    3  -11.2310
-    4  -10.3667
-    5   -7.8296
-    6   -7.8294
-    7   -7.8294
-    8   -1.4225
-    9   -0.9674
-   10   -0.9350
-   11   -0.6547
-   12   -0.6088
-   13   -0.5123
-   14   -0.5042
-   15   -0.4862
-   16   -0.3670
-   17   -0.3667
-   18   -0.3613
-   19    0.2024
-   20    0.3121
-   21    0.3582
-   22    0.3870
-   23    0.7377
-   24    0.8476
-   25    0.8595
-   26    0.8982
-   27    0.9270
-   28    0.9436
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.422495D+00
+ Vector    8  Occ=2.000000D+00  E=-1.423024D+00
               MO Center= -1.6D-01,  2.7D+00,  3.3D-01, r^2= 4.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.796041  2 F  s                 10     -0.249651  2 F  s          
-    11      0.237923  2 F  s          
+    15      0.796070  2 F  s                 10     -0.249659  2 F  s          
+    11      0.237948  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-9.673532D-01
-              MO Center=  2.7D-02,  3.2D-02,  3.4D-02, r^2= 2.7D+00
+ Vector    9  Occ=2.000000D+00  E=-9.693180D-01
+              MO Center=  4.0D-02, -5.1D-02,  3.9D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.460208  1 C  s                 30      0.330992  6 Cl s          
-    34      0.320349  6 Cl s                 26     -0.273836  6 Cl s          
-     2      0.179618  1 C  s                  1     -0.165038  1 C  s          
-    15     -0.150274  2 F  s          
+     6      0.448489  1 C  s                 30      0.344639  6 Cl s          
+    34      0.334911  6 Cl s                 26     -0.285459  6 Cl s          
+     2      0.175182  1 C  s                  1     -0.160947  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.349534D-01
-              MO Center=  1.5D-01, -7.5D-01,  8.9D-02, r^2= 2.9D+00
+ Vector   10  Occ=2.000000D+00  E=-9.373314D-01
+              MO Center=  1.4D-01, -6.7D-01,  8.5D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.465878  6 Cl s                 30      0.445054  6 Cl s          
-    26     -0.376212  6 Cl s                  6     -0.362942  1 C  s          
+    34      0.455626  6 Cl s                 30      0.434498  6 Cl s          
+     6     -0.377369  1 C  s                 26     -0.367465  6 Cl s          
 
- Vector   11  Occ=2.000000D+00  E=-6.547484D-01
+ Vector   11  Occ=2.000000D+00  E=-6.558473D-01
               MO Center= -1.3D-01,  1.2D+00,  2.5D-02, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.328224  1 C  pz                19      0.235819  3 H  s          
-     9      0.227479  1 C  pz                 3      0.185935  1 C  px         
+     5      0.328305  1 C  pz                19      0.236143  3 H  s          
+     9      0.226987  1 C  pz                 3      0.186371  1 C  px         
 
- Vector   12  Occ=2.000000D+00  E=-6.088091D-01
+ Vector   12  Occ=2.000000D+00  E=-6.095241D-01
               MO Center= -2.3D-01,  1.1D+00, -1.9D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.317232  1 C  px                 7      0.264644  1 C  px         
-    21      0.208717  4 H  s                 23     -0.205198  5 H  s          
-     5     -0.190140  1 C  pz                16      0.174083  2 F  px         
-    12      0.160145  2 F  px                 9     -0.158397  1 C  pz         
+     3      0.317287  1 C  px                 7      0.264074  1 C  px         
+    21      0.209035  4 H  s                 23     -0.205410  5 H  s          
+     5     -0.190755  1 C  pz                16      0.173104  2 F  px         
+     9     -0.158551  1 C  pz                12      0.159337  2 F  px         
 
- Vector   13  Occ=2.000000D+00  E=-5.122502D-01
+ Vector   13  Occ=2.000000D+00  E=-5.129383D-01
               MO Center= -1.5D-01,  2.5D+00,  2.9D-01, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.482434  2 F  pz                14      0.412293  2 F  pz         
-    16      0.259333  2 F  px                12      0.222043  2 F  px         
-    17      0.155630  2 F  py                 8     -0.151422  1 C  py         
+    18      0.481918  2 F  pz                14      0.411849  2 F  pz         
+    16      0.260985  2 F  px                12      0.223456  2 F  px         
+    17      0.154683  2 F  py                 8     -0.151243  1 C  py         
 
- Vector   14  Occ=2.000000D+00  E=-5.042499D-01
+ Vector   14  Occ=2.000000D+00  E=-5.048194D-01
               MO Center= -1.8D-01,  2.4D+00,  2.4D-01, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.498101  2 F  px                12      0.425626  2 F  px         
-    18     -0.290267  2 F  pz                14     -0.247988  2 F  pz         
+    16      0.498010  2 F  px                12      0.425691  2 F  px         
+    18     -0.291279  2 F  pz                14     -0.248952  2 F  pz         
 
- Vector   15  Occ=2.000000D+00  E=-4.862456D-01
-              MO Center= -1.1D-01,  2.1D+00,  2.8D-01, r^2= 1.6D+00
+ Vector   15  Occ=2.000000D+00  E=-4.871180D-01
+              MO Center= -1.1D-01,  2.1D+00,  2.8D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.471727  2 F  py                13      0.394386  2 F  py         
-     8     -0.167798  1 C  py                18     -0.166773  2 F  pz         
-    16     -0.164996  2 F  px                 5      0.158724  1 C  pz         
-    19      0.150101  3 H  s          
+    17      0.471808  2 F  py                13      0.394533  2 F  py         
+     8     -0.168412  1 C  py                18     -0.166863  2 F  pz         
+    16     -0.163601  2 F  px                 5      0.158116  1 C  pz         
 
- Vector   16  Occ=2.000000D+00  E=-3.670222D-01
+ Vector   16  Occ=2.000000D+00  E=-3.701637D-01
               MO Center=  3.0D-01, -1.7D+00,  1.4D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.550142  6 Cl pz                33      0.523677  6 Cl pz         
-    29     -0.250357  6 Cl pz                35      0.186577  6 Cl px         
-    31      0.177618  6 Cl px         
+    37      0.580787  6 Cl pz                33      0.552934  6 Cl pz         
+    29     -0.264334  6 Cl pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.666800D-01
+ Vector   17  Occ=2.000000D+00  E=-3.699372D-01
               MO Center=  3.0D-01, -1.7D+00,  1.4D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.546538  6 Cl px                31      0.520750  6 Cl px         
-    27     -0.248895  6 Cl px                37     -0.186243  6 Cl pz         
-    33     -0.177401  6 Cl pz         
+    35      0.577408  6 Cl px                31      0.550036  6 Cl px         
+    27     -0.262909  6 Cl px         
 
- Vector   18  Occ=2.000000D+00  E=-3.612939D-01
-              MO Center=  2.8D-01, -1.5D+00,  1.5D-01, r^2= 2.1D+00
+ Vector   18  Occ=2.000000D+00  E=-3.643143D-01
+              MO Center=  2.8D-01, -1.5D+00,  1.5D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.570789  6 Cl py                32      0.541120  6 Cl py         
-    28     -0.258646  6 Cl py         
+    36      0.570533  6 Cl py                32      0.540951  6 Cl py         
+    28     -0.258549  6 Cl py         
 
- Vector   19  Occ=0.000000D+00  E= 2.023604D-01
-              MO Center= -1.8D-01,  1.4D+00, -4.5D-02, r^2= 1.8D+00
+ Vector   19  Occ=0.000000D+00  E= 2.012468D-01
+              MO Center= -1.8D-01,  1.4D+00, -4.4D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.682250  1 C  py                 4      0.402847  1 C  py         
-    17      0.404147  2 F  py                15     -0.317874  2 F  s          
-    13      0.255554  2 F  py                20      0.228496  3 H  s          
-     7     -0.201271  1 C  px                 9     -0.189343  1 C  pz         
+     8      0.682565  1 C  py                 4      0.402664  1 C  py         
+    17      0.404272  2 F  py                15     -0.317574  2 F  s          
+    13      0.255686  2 F  py                20      0.228224  3 H  s          
+     7     -0.200332  1 C  px                 9     -0.189419  1 C  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.121276D-01
+ Vector   20  Occ=0.000000D+00  E= 3.114532D-01
               MO Center= -2.8D-01,  7.1D-01, -4.0D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.260327  1 C  s                 22     -1.309541  4 H  s          
-    24     -1.278893  5 H  s                 20     -0.720782  3 H  s          
-     8     -0.444699  1 C  py                 9     -0.283132  1 C  pz         
-     1     -0.155537  1 C  s          
+     6      2.262296  1 C  s                 22     -1.302696  4 H  s          
+    24     -1.284073  5 H  s                 20     -0.723945  3 H  s          
+     8     -0.443953  1 C  py                 9     -0.278804  1 C  pz         
+     1     -0.155605  1 C  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.581815D-01
-              MO Center= -3.8D-01,  7.1D-01, -5.1D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.574923D-01
+              MO Center= -3.8D-01,  7.1D-01, -5.2D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.528773  5 H  s                 22      1.511338  4 H  s          
-     7     -1.197916  1 C  px                 9      0.718126  1 C  pz         
-     3     -0.267069  1 C  px                 8     -0.167402  1 C  py         
-     5      0.158894  1 C  pz         
+    24     -1.525448  5 H  s                 22      1.514560  4 H  s          
+     7     -1.199493  1 C  px                 9      0.714971  1 C  pz         
+     3     -0.267514  1 C  px                 8     -0.166353  1 C  py         
+     5      0.158856  1 C  pz         
 
- Vector   22  Occ=0.000000D+00  E= 3.870306D-01
-              MO Center=  2.9D-01,  1.0D+00,  7.0D-01, r^2= 2.3D+00
+ Vector   22  Occ=0.000000D+00  E= 3.862941D-01
+              MO Center=  3.0D-01,  1.0D+00,  7.0D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.466288  3 H  s                  9     -1.394757  1 C  pz         
-     6     -0.943721  1 C  s                  7     -0.796141  1 C  px         
-    24     -0.666761  5 H  s                 22     -0.620318  4 H  s          
-     8     -0.339555  1 C  py                 5     -0.213587  1 C  pz         
+    20      2.468894  3 H  s                  9     -1.397466  1 C  pz         
+     6     -0.943613  1 C  s                  7     -0.793552  1 C  px         
+    24     -0.664531  5 H  s                 22     -0.626018  4 H  s          
+     8     -0.339534  1 C  py                 5     -0.214386  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.376687D-01
+ Vector   23  Occ=0.000000D+00  E= 7.349040D-01
               MO Center=  3.1D-01, -1.7D+00,  1.5D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.751845  6 Cl s                 34     -1.603701  6 Cl s          
-    26     -0.420771  6 Cl s                  6     -0.368063  1 C  s          
-     4     -0.227380  1 C  py                36      0.194387  6 Cl py         
-    32     -0.192959  6 Cl py                20      0.156379  3 H  s          
+    30      1.752861  6 Cl s                 34     -1.604930  6 Cl s          
+    26     -0.420939  6 Cl s                  6     -0.371366  1 C  s          
+     4     -0.227505  1 C  py                36      0.190014  6 Cl py         
+    32     -0.188159  6 Cl py                20      0.158806  3 H  s          
 
- Vector   24  Occ=0.000000D+00  E= 8.476319D-01
-              MO Center=  5.8D-02, -7.1D-01, -4.2D-02, r^2= 3.6D+00
+ Vector   24  Occ=0.000000D+00  E= 8.452663D-01
+              MO Center=  6.4D-02, -7.4D-01, -3.7D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.966018  1 C  pz                33     -0.880907  6 Cl pz         
-    37      0.795598  6 Cl pz                 7      0.469671  1 C  px         
-    20     -0.415137  3 H  s                 19     -0.382598  3 H  s          
-    31     -0.363522  6 Cl px                 5     -0.349774  1 C  pz         
-    35      0.328901  6 Cl px                29      0.257503  6 Cl pz         
+     9      0.955640  1 C  pz                33     -0.892957  6 Cl pz         
+    37      0.807313  6 Cl pz                 7      0.457829  1 C  px         
+    20     -0.414986  3 H  s                 19     -0.377546  3 H  s          
+    31     -0.357477  6 Cl px                 5     -0.343290  1 C  pz         
+    35      0.323721  6 Cl px                29      0.260957  6 Cl pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.595232D-01
+ Vector   25  Occ=0.000000D+00  E= 8.566974D-01
               MO Center=  2.3D-01, -1.1D+00,  1.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.979944  6 Cl px                35     -0.896774  6 Cl px         
-     7     -0.647921  1 C  px                33     -0.469282  6 Cl pz         
-    37      0.429516  6 Cl pz                23     -0.284067  5 H  s          
-    27     -0.285463  6 Cl px                21      0.261538  4 H  s          
-     9      0.253653  1 C  pz                 3      0.252059  1 C  px         
+    31      0.990172  6 Cl px                35     -0.906680  6 Cl px         
+     7     -0.639281  1 C  px                33     -0.463467  6 Cl pz         
+    37      0.424496  6 Cl pz                27     -0.288401  6 Cl px         
+    23     -0.280035  5 H  s                 21      0.254646  4 H  s          
+     3      0.245836  1 C  px                 9      0.238830  1 C  pz         
 
- Vector   26  Occ=0.000000D+00  E= 8.981969D-01
+ Vector   26  Occ=0.000000D+00  E= 8.954319D-01
               MO Center=  2.2D-01, -1.2D+00,  1.1D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.034120  6 Cl py                36     -0.932479  6 Cl py         
-     6     -0.354742  1 C  s                  4     -0.346984  1 C  py         
-    31     -0.320854  6 Cl px                28     -0.301347  6 Cl py         
-    33     -0.297704  6 Cl pz                35      0.297602  6 Cl px         
-    37      0.280348  6 Cl pz                 8      0.195854  1 C  py         
+    32      1.037791  6 Cl py                36     -0.936944  6 Cl py         
+     6     -0.355511  1 C  s                  4     -0.344717  1 C  py         
+    31     -0.318020  6 Cl px                28     -0.302337  6 Cl py         
+    33     -0.295888  6 Cl pz                35      0.295083  6 Cl px         
+    37      0.278674  6 Cl pz                 8      0.192940  1 C  py         
 
- Vector   27  Occ=0.000000D+00  E= 9.270044D-01
-              MO Center= -4.7D-02, -3.4D-02, -1.3D-01, r^2= 4.0D+00
+ Vector   27  Occ=0.000000D+00  E= 9.253924D-01
+              MO Center= -5.4D-02, -4.4D-04, -1.4D-01, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.069543  1 C  pz                 7      0.682321  1 C  px         
-    33      0.596051  6 Cl pz                37     -0.592689  6 Cl pz         
-     5     -0.503490  1 C  pz                32      0.385179  6 Cl py         
-    19     -0.376517  3 H  s                 36     -0.376025  6 Cl py         
-     3     -0.337620  1 C  px                31      0.331651  6 Cl px         
+     9      1.083757  1 C  pz                 7      0.687898  1 C  px         
+    33      0.588002  6 Cl pz                37     -0.585567  6 Cl pz         
+     5     -0.508243  1 C  pz                19     -0.382909  3 H  s          
+    32      0.377492  6 Cl py                36     -0.369498  6 Cl py         
+     3     -0.339292  1 C  px                31      0.325989  6 Cl px         
 
- Vector   28  Occ=0.000000D+00  E= 9.436279D-01
-              MO Center= -3.6D-02,  5.0D-01,  5.8D-02, r^2= 3.5D+00
+ Vector   28  Occ=0.000000D+00  E= 9.426302D-01
+              MO Center= -3.9D-02,  5.3D-01,  5.8D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.039737  1 C  px                 9     -0.686621  1 C  pz         
-     3     -0.574792  1 C  px                35     -0.496447  6 Cl px         
-    31      0.487592  6 Cl px                21     -0.445524  4 H  s          
-    23      0.416610  5 H  s                  5      0.374381  1 C  pz         
-    37      0.334002  6 Cl pz                33     -0.329310  6 Cl pz         
+     7      1.047849  1 C  px                 9     -0.688663  1 C  pz         
+     3     -0.577812  1 C  px                35     -0.487032  6 Cl px         
+    31      0.477188  6 Cl px                21     -0.448604  4 H  s          
+    23      0.420359  5 H  s                  5      0.375014  1 C  pz         
+    37      0.326258  6 Cl pz                33     -0.320959  6 Cl pz         
 
 
  center of mass
  --------------
- x =   0.13996731 y =   0.15568441 z =   0.27642592
+ x =   0.13992394 y =   0.15554195 z =   0.27633121
 
  moments of inertia (a.u.)
  ------------------
-         945.787204653078         103.561734054782           0.574876583397
-         103.561734054782          29.416014959070         -26.138107996775
-           0.574876583397         -26.138107996775         953.020721918063
+         945.954901451995         103.556136231326           0.586286007405
+         103.556136231326          29.396994296888         -26.186272044731
+           0.586286007405         -26.186272044731         953.190998071617
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.31   1.99  0.41  1.50  1.08  1.34
+    1 C    6     6.31   1.99  0.41  1.50  1.08  1.33
     2 F    9     9.50   1.98  0.44  2.43  1.55  3.09
     3 H    1     0.72   0.55  0.17
     4 H    1     0.75   0.48  0.27
     5 H    1     0.75   0.48  0.26
-    6 Cl  17    17.96   2.00  1.96  5.91  1.05  2.94  0.99  3.12
+    6 Cl  17    17.96   2.00  1.96  5.91  1.04  2.94  0.99  3.12
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -4661,19 +3159,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.543358      0.000000      4.285770
-     1   0 1 0      1.435516      0.000000      6.708951
-     1   0 0 1     -0.683010      0.000000      8.754765
+     1   1 0 0     -0.542965      0.000000      4.284353
+     1   0 1 0      1.438066      0.000000      6.704158
+     1   0 0 1     -0.683351      0.000000      8.751635
 
-     2   2 0 0    -20.136961      0.000000     12.363837
-     2   1 1 0      2.620761      0.000000    -49.425596
-     2   1 0 1     -0.040709      0.000000      1.023392
-     2   0 2 0    -43.095312      0.000000    453.471361
-     2   0 1 1     -0.744629      0.000000     13.150707
-     2   0 0 2    -20.023267      0.000000     10.616354
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -20.136636      0.000000     12.358421
+     2   1 1 0      2.617095      0.000000    -49.423590
+     2   1 0 1     -0.041376      0.000000      1.016231
+     2   0 2 0    -43.077177      0.000000    453.555729
+     2   0 1 1     -0.745731      0.000000     13.172505
+     2   0 0 2    -20.021415      0.000000     10.607599
 
                               NWChem Gradients Module
                               -----------------------
@@ -4690,42 +3185,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.307998   1.945690  -0.165517    0.045708  -0.065219   0.065120
-   2 F      -0.298982   5.150559   0.653268    0.017059   0.050539   0.041428
-   3 H       0.600539   1.995919   1.385361   -0.066583   0.037264  -0.104760
-   4 H       0.711823   1.536462  -1.858500   -0.003484  -0.016405   0.002369
-   5 H      -2.151586   1.132885  -0.183195    0.008334  -0.014166  -0.004333
-   6 Cl      0.568460  -3.293264   0.266164   -0.001035   0.007987   0.000176
+   1 C      -0.307604   1.945085  -0.164940    0.047322  -0.065610   0.066115
+   2 F      -0.299114   5.151127   0.653160    0.016483   0.050190   0.041417
+   3 H       0.600067   1.996321   1.384632   -0.067165   0.037195  -0.105846
+   4 H       0.711863   1.536459  -1.858143   -0.003569  -0.016304   0.002383
+   5 H      -2.151270   1.132917  -0.182970    0.008022  -0.014293  -0.004342
+   6 Cl      0.568315  -3.293658   0.265842   -0.001092   0.008822   0.000273
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     2
- neb: final energy  -595.68821656742318     
+ neb: final energy  -595.68869075417047     
  neb: running bead                     3
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.36926803    1.58870959   -0.35128671     2.000
+     2    0.06133490    5.34928051    1.32517217     1.720
+     3    0.38805137    2.17089312    1.07736734     1.300
+     4    0.62623435    1.30883312   -2.07714304     1.300
+     5   -2.25901916    0.91353006   -0.41108137     1.300
+     6    0.67492308   -2.86299497    0.53455256     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     19,     0 )       0
+    2 (     25,     0 )       0
+    3 (      8,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     27,     0 )       0
+ number of -cosmo- surface points =      108
+ molecular surface =    108.715 angstrom**2
+ molecular volume  =     67.437 angstrom**3
+ G(cav/disp)       =      1.404 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -4734,31 +3255,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.36920244    1.58797058   -0.35164442     2.000
-     2    0.06128547    5.34919557    1.32505686     1.720
-     3    0.38857307    2.17128170    1.07833398     1.300
-     4    0.62632869    1.30904337   -2.07747884     1.300
-     5   -2.25967205    0.91362444   -0.41128383     1.300
-     6    0.67494376   -2.86286423    0.53459722     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   192 )     192
-    2 (     26,   438 )     438
-    3 (      8,    45 )      45
-    4 (     11,   146 )     146
-    5 (     14,   141 )     141
-    6 (     28,   480 )     480
- number of -cosmo- surface points =      109
- molecular surface =     91.147 angstrom**2
- molecular volume  =     56.479 angstrom**3
- G(cav/disp)       =      1.316 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -4802,7 +3298,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at       9.9s
+ Starting SCF solution at      10.0s
 
 
 
@@ -4816,43 +3312,462 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.898D+04 #integrals = 1.759D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6075320431  2.12D-03  6.21D-04      9.9
-                 2     -595.6075329295  5.51D-05  4.10D-05     10.0
-                 3     -595.6075325498  5.38D-06  3.55D-06     10.1
-                 4     -595.6075327027  1.02D-06  5.84D-07     10.1
-                 5     -595.6075327059  1.73D-06  1.32D-06     10.2
-                 6     -595.6075326954  6.65D-07  2.74D-07     10.3
+                 1     -595.6076057986  4.49D-03  1.29D-03     10.0
+                 2     -595.6076073049  7.37D-05  4.87D-05     10.1
+                 3     -595.6076073078  1.28D-05  8.51D-06     10.3
+                 4     -595.6076073120  2.32D-06  1.53D-06     10.5
+                 5     -595.6076073093  4.25D-07  2.78D-07     10.6
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6075326954
- (electrostatic) solvation energy =       595.6075326954 (******** kcal/mol)
+                 sol phase energy =      -595.6076073093
+ (electrostatic) solvation energy =       595.6076073093 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.607532695433
-      One-electron energy =  -1000.649558015449
-      Two-electron energy =    318.287824381597
- Nuclear repulsion energy =     80.299214211740
-             COSMO energy =      6.454986726680
+         Total SCF energy =   -595.607607309276
+      One-electron energy =  -1000.705927454751
+      Two-electron energy =    318.289939149099
+ Nuclear repulsion energy =     80.301685922951
+             COSMO energy =      6.506695073424
+
+        Time for solution =      0.7s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0112
+    2  -25.8872
+    3  -11.2505
+    4  -10.4004
+    5   -7.8636
+    6   -7.8625
+    7   -7.8625
+    8   -1.3010
+    9   -1.0089
+   10   -0.9469
+   11   -0.6799
+   12   -0.6215
+   13   -0.4211
+   14   -0.4060
+   15   -0.4018
+   16   -0.3914
+   17   -0.3911
+   18   -0.3554
+   19    0.1072
+   20    0.3032
+   21    0.3441
+   22    0.4385
+   23    0.7348
+   24    0.8183
+   25    0.8335
+   26    0.9149
+   27    0.9283
+   28    0.9310
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.300965D+00
+              MO Center=  3.1D-02,  2.8D+00,  6.9D-01, r^2= 4.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.816592  2 F  s                 10     -0.251622  2 F  s          
+    11      0.232187  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.008898D+00
+              MO Center=  7.5D-02, -2.7D-01,  5.3D-02, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.428171  1 C  s                 30      0.387842  6 Cl s          
+    34      0.352040  6 Cl s                 26     -0.315898  6 Cl s          
+     2      0.168108  1 C  s                  1     -0.153066  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.469420D-01
+              MO Center=  1.1D-01, -3.8D-01,  9.2D-02, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -0.433439  6 Cl s                  6      0.427134  1 C  s          
+    30     -0.406508  6 Cl s                 26      0.343555  6 Cl s          
+     2      0.173002  1 C  s                  1     -0.152515  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.799227D-01
+              MO Center= -1.6D-01,  9.2D-01, -8.8D-02, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.355421  1 C  pz                19      0.258431  3 H  s          
+     9      0.246203  1 C  pz                 3      0.194829  1 C  px         
+
+ Vector   12  Occ=2.000000D+00  E=-6.214812D-01
+              MO Center= -2.8D-01,  7.2D-01, -3.9D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.351885  1 C  px                 7      0.257531  1 C  px         
+    21      0.233822  4 H  s                 23     -0.228770  5 H  s          
+     5     -0.211225  1 C  pz                22      0.165225  4 H  s          
+    24     -0.162168  5 H  s                  9     -0.155422  1 C  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-4.211425D-01
+              MO Center=  1.8D-01,  1.2D-01,  3.3D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.405961  6 Cl py                36      0.384849  6 Cl py         
+    17      0.236962  2 F  py                18      0.206221  2 F  pz         
+     8     -0.196601  1 C  py                13      0.195532  2 F  py         
+    28     -0.193138  6 Cl py                14      0.169000  2 F  pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.060058D-01
+              MO Center=  3.6D-02,  2.7D+00,  6.9D-01, r^2= 8.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.542360  2 F  px                12      0.441319  2 F  px         
+    18     -0.309632  2 F  pz                14     -0.252042  2 F  pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.018227D-01
+              MO Center=  6.0D-02,  2.4D+00,  6.5D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.417490  2 F  pz                14      0.340254  2 F  pz         
+    17     -0.315529  2 F  py                16      0.280102  2 F  px         
+    13     -0.263190  2 F  py                20      0.249576  3 H  s          
+    12      0.229153  2 F  px                 6     -0.223698  1 C  s          
+
+ Vector   16  Occ=2.000000D+00  E=-3.914209D-01
+              MO Center=  3.3D-01, -1.2D+00,  3.1D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.518467  6 Cl pz                33      0.513440  6 Cl pz         
+    29     -0.243329  6 Cl pz                35      0.177990  6 Cl px         
+    31      0.175490  6 Cl px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.910959D-01
+              MO Center=  3.5D-01, -1.4D+00,  2.8D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.526209  6 Cl px                31      0.522189  6 Cl px         
+    27     -0.247336  6 Cl px                37     -0.192492  6 Cl pz         
+    33     -0.191164  6 Cl pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.553878D-01
+              MO Center=  1.5D-01,  1.2D+00,  5.4D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.439134  2 F  py                36     -0.375296  6 Cl py         
+    13      0.353234  2 F  py                32     -0.333372  6 Cl py         
+    18      0.232517  2 F  pz                14      0.183605  2 F  pz         
+    28      0.159854  6 Cl py         
+
+ Vector   19  Occ=0.000000D+00  E= 1.071872D-01
+              MO Center= -1.5D-01,  8.2D-01, -1.0D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.678716  1 C  py                 4      0.422056  1 C  py         
+    36      0.294935  6 Cl py                32      0.193538  6 Cl py         
+    17      0.183870  2 F  py                 7     -0.178911  1 C  px         
+     9     -0.153203  1 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 3.031796D-01
+              MO Center= -4.2D-01,  5.6D-01, -6.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.096774  1 C  s                 22     -1.387930  4 H  s          
+    24     -1.365151  5 H  s                  9     -0.532642  1 C  pz         
+     8     -0.349093  1 C  py                20     -0.279779  3 H  s          
+     7     -0.245216  1 C  px         
+
+ Vector   21  Occ=0.000000D+00  E= 3.441008D-01
+              MO Center= -4.4D-01,  5.9D-01, -6.4D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24     -1.534892  5 H  s                 22      1.511079  4 H  s          
+     7     -1.209909  1 C  px                 9      0.703451  1 C  pz         
+     3     -0.264694  1 C  px                 8     -0.165214  1 C  py         
+     5      0.153848  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 4.385137D-01
+              MO Center=  2.9D-01,  1.1D+00,  7.3D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.939139  3 H  s                  6     -1.516524  1 C  s          
+     9     -1.453604  1 C  pz                 7     -0.782189  1 C  px         
+     8     -0.595734  1 C  py                24     -0.504407  5 H  s          
+    22     -0.467619  4 H  s                 15     -0.233267  2 F  s          
+    17      0.193155  2 F  py                 5     -0.173723  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.348004D-01
+              MO Center=  4.3D-01, -1.7D+00,  3.6D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.737138  6 Cl s                 34     -1.609050  6 Cl s          
+    26     -0.411919  6 Cl s                  6     -0.341018  1 C  s          
+    32     -0.319968  6 Cl py                36      0.291774  6 Cl py         
+    20      0.183895  3 H  s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.183437D-01
+              MO Center=  8.7D-02, -6.2D-01,  2.6D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.960126  1 C  pz                33     -0.817332  6 Cl pz         
+    37      0.711669  6 Cl pz                20     -0.455976  3 H  s          
+     7      0.444303  1 C  px                19     -0.398984  3 H  s          
+     8      0.390035  1 C  py                32     -0.382997  6 Cl py         
+     5     -0.349576  1 C  pz                36      0.340383  6 Cl py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.335194D-01
+              MO Center=  2.4D-01, -8.3D-01,  1.9D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.934694  6 Cl px                35     -0.837619  6 Cl px         
+     7     -0.669786  1 C  px                33     -0.460066  6 Cl pz         
+    37      0.414043  6 Cl pz                 3      0.299937  1 C  px         
+    23     -0.294546  5 H  s                  9      0.284324  1 C  pz         
+    21      0.280106  4 H  s                 27     -0.272924  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 9.148929D-01
+              MO Center=  1.8D-01, -6.9D-01,  1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.711056  1 C  pz                37     -0.708391  6 Cl pz         
+    33      0.681147  6 Cl pz                36      0.597186  6 Cl py         
+    32     -0.584899  6 Cl py                35     -0.522806  6 Cl px         
+    31      0.503153  6 Cl px                 8      0.485061  1 C  py         
+     7      0.413297  1 C  px                19     -0.409851  3 H  s          
+
+ Vector   27  Occ=0.000000D+00  E= 9.282793D-01
+              MO Center= -5.9D-03,  2.3D-01,  4.2D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.123460  1 C  px                 3     -0.600848  1 C  px         
+    35     -0.595512  6 Cl px                31      0.545597  6 Cl px         
+     9     -0.505758  1 C  pz                23      0.453694  5 H  s          
+    21     -0.351050  4 H  s                 37      0.351677  6 Cl pz         
+    33     -0.325685  6 Cl pz                 5      0.289522  1 C  pz         
+
+ Vector   28  Occ=0.000000D+00  E= 9.309622D-01
+              MO Center=  1.2D-02, -4.0D-01, -5.6D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.004706  1 C  pz                36     -0.976129  6 Cl py         
+    32      0.885562  6 Cl py                34     -0.485506  6 Cl s          
+     5     -0.451851  1 C  pz                30      0.431797  6 Cl s          
+     7      0.394676  1 C  px                21      0.380185  4 H  s          
+    37     -0.315949  6 Cl pz                33      0.292323  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   0.27657137 y =   0.36242956 z =   0.55415423
+
+ moments of inertia (a.u.)
+ ------------------
+         888.146927831444          75.697181791059          -5.189487843298
+          75.697181791059          47.387746894963         -59.842654651397
+          -5.189487843298         -59.842654651397         876.858601302408
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.35   1.99  0.45  1.47  1.11  1.33
+    2 F    9     9.73   1.98  0.42  2.46  1.58  3.29
+    3 H    1     0.68   0.54  0.13
+    4 H    1     0.71   0.48  0.23
+    5 H    1     0.71   0.48  0.23
+    6 Cl  17    17.82   2.00  1.96  5.91  1.06  2.94  0.97  2.98
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.874688      0.000000      8.565365
+     1   0 1 0     -0.733935      0.000000     13.398124
+     1   0 0 1     -1.747248      0.000000     17.495366
+
+     2   2 0 0    -19.696265      0.000000     14.241792
+     2   1 1 0      1.234671      0.000000    -33.817831
+     2   1 0 1     -0.366875      0.000000      7.689055
+     2   0 2 0    -47.220421      0.000000    419.282148
+     2   0 1 1     -4.274356      0.000000     33.677422
+     2   0 0 2    -20.923790      0.000000     27.047067
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.369268   1.588710  -0.351287    0.069548   0.080411   0.141609
+   2 F       0.061335   5.349281   1.325172    0.008998   0.009202   0.017456
+   3 H       0.388051   2.170893   1.077367   -0.086298  -0.053960  -0.161657
+   4 H       0.626234   1.308833  -2.077143   -0.003422  -0.018597   0.005111
+   5 H      -2.259019   0.913530  -0.411081    0.011408  -0.016966  -0.002980
+   6 Cl      0.674923  -2.862995   0.534553   -0.000234  -0.000090   0.000461
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     3
+ neb: final energy  -595.60760730927620     
+ neb: running bead                     4
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.43028388    1.23336958   -0.53620515     2.000
+     2    0.42188796    5.54710633    1.99724585     1.720
+     3    0.17527137    2.34491694    0.76866105     1.300
+     4    0.54056606    1.08105650   -2.29615527     1.300
+     5   -2.36671866    0.69399914   -0.63925828     1.300
+     6    0.78153367   -2.43219706    0.80329275     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     20,     0 )       0
+    2 (     29,     0 )       0
+    3 (      7,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      111
+ molecular surface =    104.585 angstrom**2
+ molecular volume  =     64.747 angstrom**3
+ G(cav/disp)       =      1.383 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at      10.8s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at      10.8s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.6291688925  3.22D-03  1.10D-03     10.9
+                 2     -595.6291696515  4.46D-05  3.11D-05     11.0
+                 3     -595.6291696524  8.57D-06  7.40D-06     11.2
+                 4     -595.6291696560  1.91D-06  1.69D-06     11.3
+                 5     -595.6291696560  4.25D-07  3.73D-07     11.4
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.6291696560
+ (electrostatic) solvation energy =       595.6291696560 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.629169655978
+      One-electron energy =  -1002.016302741234
+      Two-electron energy =    318.916252301772
+ Nuclear repulsion energy =     81.022342461674
+             COSMO energy =      6.448538321810
 
         Time for solution =      0.6s
 
@@ -4861,245 +3776,245 @@ File balance: exchanges=     0  moved=     0  time=   0.0
              -----------------
 
               1      
-    1 -104.0094
-    2  -25.8863
-    3  -11.2494
-    4  -10.3986
-    5   -7.8618
-    6   -7.8607
-    7   -7.8607
-    8   -1.3001
-    9   -1.0073
-   10   -0.9454
-   11   -0.6785
-   12   -0.6204
-   13   -0.4198
-   14   -0.4049
-   15   -0.4008
-   16   -0.3896
-   17   -0.3891
-   18   -0.3541
-   19    0.1080
-   20    0.3040
-   21    0.3450
-   22    0.4394
-   23    0.7365
-   24    0.8201
-   25    0.8353
-   26    0.9167
-   27    0.9293
-   28    0.9324
+    1 -104.0574
+    2  -25.8096
+    3  -11.2339
+    4  -10.4478
+    5   -7.9113
+    6   -7.9089
+    7   -7.9089
+    8   -1.2375
+    9   -1.0534
+   10   -0.9376
+   11   -0.6515
+   12   -0.6158
+   13   -0.4483
+   14   -0.4240
+   15   -0.4221
+   16   -0.3468
+   17   -0.3457
+   18   -0.3314
+   19    0.1189
+   20    0.3028
+   21    0.3417
+   22    0.5000
+   23    0.7287
+   24    0.8052
+   25    0.8155
+   26    0.8796
+   27    0.9320
+   28    0.9333
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.300054D+00
-              MO Center=  3.1D-02,  2.8D+00,  6.9D-01, r^2= 4.1D-01
+ Vector    8  Occ=2.000000D+00  E=-1.237459D+00
+              MO Center=  2.2D-01,  2.9D+00,  1.1D+00, r^2= 3.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.816567  2 F  s                 10     -0.251616  2 F  s          
-    11      0.232182  2 F  s          
+    15      0.825883  2 F  s                 10     -0.252789  2 F  s          
+    11      0.229311  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.007306D+00
-              MO Center=  7.3D-02, -2.5D-01,  5.1D-02, r^2= 2.2D+00
+ Vector    9  Occ=2.000000D+00  E=-1.053422D+00
+              MO Center=  2.0D-01, -6.6D-01,  1.9D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.430867  1 C  s                 30      0.385757  6 Cl s          
-    34      0.349555  6 Cl s                 26     -0.314051  6 Cl s          
-     2      0.168988  1 C  s                  1     -0.153913  1 C  s          
+    30      0.478358  6 Cl s                 34      0.409273  6 Cl s          
+    26     -0.384517  6 Cl s                  6      0.353071  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.454032D-01
-              MO Center=  1.2D-01, -3.9D-01,  9.4D-02, r^2= 2.6D+00
+ Vector   10  Occ=2.000000D+00  E=-9.375910D-01
+              MO Center= -3.6D-02,  9.4D-02, -6.7D-02, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34     -0.435190  6 Cl s                  6      0.424801  1 C  s          
-    30     -0.408700  6 Cl s                 26      0.345278  6 Cl s          
-     2      0.171994  1 C  s                  1     -0.151627  1 C  s          
+     6      0.547737  1 C  s                 34     -0.353840  6 Cl s          
+    30     -0.321013  6 Cl s                 26      0.268335  6 Cl s          
+     2      0.192749  1 C  s                  1     -0.181709  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.784768D-01
-              MO Center= -1.6D-01,  9.2D-01, -9.0D-02, r^2= 1.2D+00
+ Vector   11  Occ=2.000000D+00  E=-6.514866D-01
+              MO Center= -1.8D-01,  7.6D-01, -1.6D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.356059  1 C  pz                19      0.258338  3 H  s          
-     9      0.246392  1 C  pz                 3      0.193579  1 C  px         
+     5      0.323204  1 C  pz                19      0.255480  3 H  s          
+     9      0.251627  1 C  pz                 4      0.213821  1 C  py         
+     3      0.166477  1 C  px                 8      0.163372  1 C  py         
 
- Vector   12  Occ=2.000000D+00  E=-6.204355D-01
-              MO Center= -2.9D-01,  7.2D-01, -3.8D-01, r^2= 1.2D+00
+ Vector   12  Occ=2.000000D+00  E=-6.157610D-01
+              MO Center= -3.1D-01,  5.2D-01, -4.8D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.352584  1 C  px                 7      0.259141  1 C  px         
-    21      0.233086  4 H  s                 23     -0.229096  5 H  s          
-     5     -0.209801  1 C  pz                22      0.165340  4 H  s          
-    24     -0.161149  5 H  s                  9     -0.154128  1 C  pz         
+     3      0.342289  1 C  px                 7      0.261775  1 C  px         
+    21      0.228828  4 H  s                 23     -0.222674  5 H  s          
+     5     -0.204405  1 C  pz                22      0.164085  4 H  s          
+    24     -0.161081  5 H  s                  9     -0.157697  1 C  pz         
 
- Vector   13  Occ=2.000000D+00  E=-4.198368D-01
-              MO Center=  1.7D-01,  1.5D-01,  3.3D-01, r^2= 4.9D+00
+ Vector   13  Occ=2.000000D+00  E=-4.483218D-01
+              MO Center=  2.7D-01, -8.2D-01,  2.8D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.403456  6 Cl py                36      0.381851  6 Cl py         
-    17      0.237675  2 F  py                18      0.211904  2 F  pz         
-     8     -0.198467  1 C  py                13      0.196035  2 F  py         
-    28     -0.191938  6 Cl py                14      0.173487  2 F  pz         
+    32      0.471962  6 Cl py                36      0.420468  6 Cl py         
+    28     -0.223865  6 Cl py                 8     -0.180258  1 C  py         
+     4     -0.153833  1 C  py         
 
- Vector   14  Occ=2.000000D+00  E=-4.049456D-01
-              MO Center=  3.5D-02,  2.7D+00,  6.9D-01, r^2= 7.7D-01
+ Vector   14  Occ=2.000000D+00  E=-4.240371D-01
+              MO Center=  4.0D-01, -1.2D+00,  4.2D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.538713  2 F  px                12      0.438459  2 F  px         
-    18     -0.315941  2 F  pz                14     -0.257118  2 F  pz         
+    33      0.483064  6 Cl pz                37      0.456074  6 Cl pz         
+    31      0.259448  6 Cl px                35      0.245185  6 Cl px         
+    29     -0.225735  6 Cl pz                32      0.195533  6 Cl py         
+    36      0.184207  6 Cl py         
 
- Vector   15  Occ=2.000000D+00  E=-4.008336D-01
-              MO Center=  5.7D-02,  2.5D+00,  6.6D-01, r^2= 1.9D+00
+ Vector   15  Occ=2.000000D+00  E=-4.220988D-01
+              MO Center=  3.9D-01, -1.2D+00,  4.0D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.414375  2 F  pz                14      0.337609  2 F  pz         
-    17     -0.316208  2 F  py                16      0.289346  2 F  px         
-    13     -0.263875  2 F  py                20      0.250153  3 H  s          
-    12      0.236696  2 F  px                 6     -0.223560  1 C  s          
+    31      0.500508  6 Cl px                35      0.472991  6 Cl px         
+    33     -0.291777  6 Cl pz                37     -0.275444  6 Cl pz         
+    27     -0.233655  6 Cl px         
 
- Vector   16  Occ=2.000000D+00  E=-3.896049D-01
-              MO Center=  3.4D-01, -1.2D+00,  3.1D-01, r^2= 2.3D+00
+ Vector   16  Occ=2.000000D+00  E=-3.467840D-01
+              MO Center=  2.2D-01,  2.9D+00,  1.1D+00, r^2= 4.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.487318  6 Cl pz                33      0.482795  6 Cl pz         
-    35      0.253674  6 Cl px                31      0.250765  6 Cl px         
-    29     -0.228796  6 Cl pz         
+    16      0.583749  2 F  px                12      0.462340  2 F  px         
+    18     -0.267105  2 F  pz                14     -0.211892  2 F  pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.890694D-01
-              MO Center=  3.5D-01, -1.4D+00,  2.8D-01, r^2= 1.6D+00
+ Vector   17  Occ=2.000000D+00  E=-3.456543D-01
+              MO Center=  2.2D-01,  2.9D+00,  1.1D+00, r^2= 5.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.494982  6 Cl px                31      0.491792  6 Cl px         
-    37     -0.266237  6 Cl pz                33     -0.264474  6 Cl pz         
-    27     -0.232877  6 Cl px         
+    18      0.534187  2 F  pz                14      0.421176  2 F  pz         
+    16      0.267979  2 F  px                17     -0.235923  2 F  py         
+    12      0.211686  2 F  px                13     -0.191491  2 F  py         
 
- Vector   18  Occ=2.000000D+00  E=-3.541154D-01
-              MO Center=  1.5D-01,  1.2D+00,  5.3D-01, r^2= 5.2D+00
+ Vector   18  Occ=2.000000D+00  E=-3.314147D-01
+              MO Center=  2.1D-01,  2.7D+00,  9.9D-01, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.437824  2 F  py                36     -0.377638  6 Cl py         
-    13      0.352128  2 F  py                32     -0.335647  6 Cl py         
-    18      0.230552  2 F  pz                14      0.181866  2 F  pz         
-    28      0.160963  6 Cl py         
+    17      0.549656  2 F  py                13      0.447988  2 F  py         
+    20     -0.338130  3 H  s                  6      0.313495  1 C  s          
+    18      0.228197  2 F  pz                14      0.185868  2 F  pz         
+     9      0.174501  1 C  pz         
 
- Vector   19  Occ=0.000000D+00  E= 1.079726D-01
-              MO Center= -1.5D-01,  8.2D-01, -1.0D-01, r^2= 2.1D+00
+ Vector   19  Occ=0.000000D+00  E= 1.188925D-01
+              MO Center= -7.0D-02,  1.9D-01, -1.1D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.678919  1 C  py                 4      0.421687  1 C  py         
-    36      0.296083  6 Cl py                32      0.193800  6 Cl py         
-    17      0.183776  2 F  py                 7     -0.178394  1 C  px         
-     9     -0.154256  1 C  pz         
+     8      0.754140  1 C  py                36      0.513460  6 Cl py         
+     4      0.353020  1 C  py                 6     -0.333659  1 C  s          
+    34      0.266408  6 Cl s                 32      0.261061  6 Cl py         
+     9     -0.256987  1 C  pz                 7     -0.244057  1 C  px         
+    37     -0.180691  6 Cl pz                35     -0.164646  6 Cl px         
 
- Vector   20  Occ=0.000000D+00  E= 3.039948D-01
-              MO Center= -4.0D-01,  5.6D-01, -6.8D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 3.028386D-01
+              MO Center= -4.9D-01,  4.4D-01, -7.8D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.095511  1 C  s                 22     -1.404022  4 H  s          
-    24     -1.349279  5 H  s                  9     -0.540517  1 C  pz         
-     8     -0.347470  1 C  py                20     -0.278454  3 H  s          
-     7     -0.233427  1 C  px         
+     6      2.039158  1 C  s                 24     -1.390408  5 H  s          
+    22     -1.382349  4 H  s                  9     -0.636973  1 C  pz         
+     7     -0.335642  1 C  px                 8     -0.226868  1 C  py         
+    20     -0.157209  3 H  s                 30      0.151410  6 Cl s          
 
- Vector   21  Occ=0.000000D+00  E= 3.450028D-01
-              MO Center= -4.5D-01,  5.9D-01, -6.3D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.417304D-01
+              MO Center= -4.7D-01,  4.7D-01, -7.6D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.549132  5 H  s                 22      1.497281  4 H  s          
-     7     -1.213243  1 C  px                 9      0.697987  1 C  pz         
-     3     -0.264764  1 C  px                 8     -0.168831  1 C  py         
-     5      0.152460  1 C  pz         
+    22      1.528204  4 H  s                 24     -1.524397  5 H  s          
+     7     -1.241090  1 C  px                 9      0.713260  1 C  pz         
+     3     -0.252040  1 C  px                 8     -0.162813  1 C  py         
 
- Vector   22  Occ=0.000000D+00  E= 4.394330D-01
-              MO Center=  2.9D-01,  1.1D+00,  7.3D-01, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 5.000388D-01
+              MO Center=  1.4D-01,  1.2D+00,  5.0D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.934051  3 H  s                  6     -1.512912  1 C  s          
-     9     -1.451420  1 C  pz                 7     -0.781056  1 C  px         
-     8     -0.595038  1 C  py                24     -0.503444  5 H  s          
-    22     -0.467153  4 H  s                 15     -0.233363  2 F  s          
-    17      0.193221  2 F  py                 5     -0.174317  1 C  pz         
+    20      2.722967  3 H  s                  6     -1.414711  1 C  s          
+     9     -1.241350  1 C  pz                 8     -0.947651  1 C  py         
+     7     -0.594936  1 C  px                24     -0.417813  5 H  s          
+    22     -0.395848  4 H  s                 15     -0.305264  2 F  s          
+    17      0.301200  2 F  py                 5     -0.175529  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.364848D-01
-              MO Center=  4.3D-01, -1.7D+00,  3.6D-01, r^2= 2.1D+00
+ Vector   23  Occ=0.000000D+00  E= 7.287114D-01
+              MO Center=  5.2D-01, -1.6D+00,  5.5D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.735797  6 Cl s                 34     -1.607639  6 Cl s          
-    26     -0.411635  6 Cl s                  6     -0.339752  1 C  s          
-    32     -0.320880  6 Cl py                36      0.292806  6 Cl py         
-    20      0.183523  3 H  s          
+    30      1.701070  6 Cl s                 34     -1.635439  6 Cl s          
+    32     -0.413886  6 Cl py                26     -0.391839  6 Cl s          
+    36      0.322576  6 Cl py                 6     -0.273377  1 C  s          
+    20      0.193553  3 H  s                  8     -0.184066  1 C  py         
+    33      0.173376  6 Cl pz         
 
- Vector   24  Occ=0.000000D+00  E= 8.200510D-01
-              MO Center=  8.7D-02, -6.2D-01,  2.3D-02, r^2= 3.1D+00
+ Vector   24  Occ=0.000000D+00  E= 8.052379D-01
+              MO Center=  2.4D-01, -7.7D-01,  2.4D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.957787  1 C  pz                33     -0.810394  6 Cl pz         
-    37      0.705198  6 Cl pz                20     -0.455213  3 H  s          
-     7      0.451324  1 C  px                19     -0.400510  3 H  s          
-     8      0.392036  1 C  py                32     -0.388415  6 Cl py         
-     5     -0.348950  1 C  pz                36      0.345451  6 Cl py         
+    33      0.830148  6 Cl pz                37     -0.708617  6 Cl pz         
+    32      0.571347  6 Cl py                 9     -0.562619  1 C  pz         
+    36     -0.553989  6 Cl py                 8     -0.489978  1 C  py         
+    19      0.345519  3 H  s                 31      0.333362  6 Cl px         
+    20      0.289279  3 H  s                 35     -0.274314  6 Cl px         
 
- Vector   25  Occ=0.000000D+00  E= 8.352666D-01
-              MO Center=  2.4D-01, -8.2D-01,  1.9D-01, r^2= 3.0D+00
+ Vector   25  Occ=0.000000D+00  E= 8.155182D-01
+              MO Center=  3.2D-01, -9.3D-01,  3.2D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.926600  6 Cl px                35     -0.829708  6 Cl px         
-     7     -0.672396  1 C  px                33     -0.466423  6 Cl pz         
-    37      0.419359  6 Cl pz                 3      0.302864  1 C  px         
-     9      0.297366  1 C  pz                23     -0.295344  5 H  s          
-    21      0.285042  4 H  s                 27     -0.270596  6 Cl px         
+    31      0.988909  6 Cl px                35     -0.893749  6 Cl px         
+    33     -0.505705  6 Cl pz                37      0.460809  6 Cl pz         
+     7     -0.442138  1 C  px                27     -0.286893  6 Cl px         
+    23     -0.237375  5 H  s                  3      0.229645  1 C  px         
+    21      0.230621  4 H  s                  9      0.215046  1 C  pz         
 
- Vector   26  Occ=0.000000D+00  E= 9.166539D-01
-              MO Center=  1.8D-01, -6.8D-01,  1.0D-01, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 8.795911D-01
+              MO Center=  1.2D-01, -5.2D-01,  8.3D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.710368  1 C  pz                37     -0.706852  6 Cl pz         
-    33      0.679936  6 Cl pz                36      0.576847  6 Cl py         
-    32     -0.565785  6 Cl py                35     -0.536684  6 Cl px         
-    31      0.516363  6 Cl px                 8      0.485684  1 C  py         
-     7      0.436884  1 C  px                19     -0.411396  3 H  s          
+    36      1.002887  6 Cl py                 8      0.949608  1 C  py         
+    34      0.951396  6 Cl s                 32     -0.713813  6 Cl py         
+    37     -0.707132  6 Cl pz                30     -0.686641  6 Cl s          
+    33      0.573586  6 Cl pz                35     -0.532026  6 Cl px         
+    31      0.420062  6 Cl px                 4     -0.409817  1 C  py         
 
- Vector   27  Occ=0.000000D+00  E= 9.292834D-01
-              MO Center= -1.0D-02,  2.2D-01,  5.1D-02, r^2= 3.5D+00
+ Vector   27  Occ=0.000000D+00  E= 9.320141D-01
+              MO Center= -6.4D-02,  3.5D-01, -2.7D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.096788  1 C  px                35     -0.592582  6 Cl px         
-     3     -0.588637  1 C  px                 9     -0.551784  1 C  pz         
-    31      0.543400  6 Cl px                23      0.442286  5 H  s          
-    37      0.378514  6 Cl pz                21     -0.360965  4 H  s          
-    33     -0.351385  6 Cl pz                 5      0.310178  1 C  pz         
+     7      1.175837  1 C  px                 9     -0.700227  1 C  pz         
+     3     -0.618545  1 C  px                35     -0.582253  6 Cl px         
+    31      0.448541  6 Cl px                21     -0.445674  4 H  s          
+    23      0.440443  5 H  s                  5      0.368451  1 C  pz         
+    37      0.348805  6 Cl pz                33     -0.272674  6 Cl pz         
 
- Vector   28  Occ=0.000000D+00  E= 9.323563D-01
-              MO Center=  1.6D-02, -4.1D-01, -5.9D-02, r^2= 3.5D+00
+ Vector   28  Occ=0.000000D+00  E= 9.333077D-01
+              MO Center= -7.2D-02,  4.7D-02, -1.6D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36     -0.989742  6 Cl py                 9      0.978253  1 C  pz         
-    32      0.897967  6 Cl py                34     -0.493361  6 Cl s          
-     5     -0.438207  1 C  pz                30      0.438743  6 Cl s          
-     7      0.427945  1 C  px                21      0.370198  4 H  s          
-    37     -0.294689  6 Cl pz                23      0.284397  5 H  s          
+     9      1.260515  1 C  pz                 7      0.704370  1 C  px         
+    36     -0.670332  6 Cl py                 5     -0.578307  1 C  pz         
+    32      0.503149  6 Cl py                 8      0.476538  1 C  py         
+    37     -0.442586  6 Cl pz                19     -0.401725  3 H  s          
+    33      0.354745  6 Cl pz                34     -0.348120  6 Cl s          
 
 
  center of mass
  --------------
- x =   0.27657911 y =   0.36235402 z =   0.55408915
+ x =   0.41335011 y =   0.56946288 z =   0.83223549
 
  moments of inertia (a.u.)
  ------------------
-         888.089054032491          75.694780941876          -5.193071215710
-          75.694780941876          47.398762675886         -59.829011996410
-          -5.193071215710         -59.829011996410         876.796681576982
+         854.871840703510          45.269310844482         -17.406914553537
+          45.269310844482          81.481181182085        -100.396166244205
+         -17.406914553537        -100.396166244205         815.680754147529
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.35   1.99  0.45  1.47  1.11  1.33
-    2 F    9     9.73   1.98  0.42  2.46  1.58  3.29
-    3 H    1     0.68   0.54  0.13
+    1 C    6     6.54   1.99  0.41  1.51  1.20  1.43
+    2 F    9     9.85   1.98  0.42  2.47  1.58  3.39
+    3 H    1     0.68   0.50  0.18
     4 H    1     0.71   0.48  0.23
     5 H    1     0.71   0.48  0.23
-    6 Cl  17    17.82   2.00  1.96  5.91  1.06  2.94  0.97  2.98
+    6 Cl  17    17.52   2.00  1.96  5.91  1.09  2.95  0.93  2.69
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -5108,19 +4023,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.877966      0.000000      8.565628
-     1   0 1 0     -0.744010      0.000000     13.395841
-     1   0 0 1     -1.745461      0.000000     17.493369
+     1   1 0 0     -1.087720      0.000000     12.850479
+     1   0 1 0     -2.891175      0.000000     20.096797
+     1   0 0 1     -2.589899      0.000000     26.247206
 
-     2   2 0 0    -19.689221      0.000000     14.245395
-     2   1 1 0      1.232117      0.000000    -33.816772
-     2   1 0 1     -0.364811      0.000000      7.691014
-     2   0 2 0    -47.225089      0.000000    419.249569
-     2   0 1 1     -4.266738      0.000000     33.669439
-     2   0 0 2    -20.925632      0.000000     27.050282
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -19.617676      0.000000     19.020572
+     2   1 1 0     -1.131645      0.000000    -15.083346
+     2   1 0 1     -1.096614      0.000000     20.046899
+     2   0 2 0    -49.420286      0.000000    393.774557
+     2   0 1 1     -8.939669      0.000000     61.404883
+     2   0 0 2    -23.039796      0.000000     54.867582
 
                               NWChem Gradients Module
                               -----------------------
@@ -5137,42 +4049,177 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.369202   1.587971  -0.351644    0.067694   0.080871   0.138273
-   2 F       0.061285   5.349196   1.325057    0.009110   0.009915   0.018426
-   3 H       0.388573   2.171282   1.078334   -0.085282  -0.053807  -0.159852
-   4 H       0.626329   1.309043  -2.077479   -0.003267  -0.018607   0.005198
-   5 H      -2.259672   0.913624  -0.411284    0.011699  -0.016934  -0.002657
-   6 Cl      0.674944  -2.862864   0.534597    0.000046  -0.001438   0.000611
+   1 C      -0.430284   1.233370  -0.536205    0.028069   0.117546   0.075019
+   2 F       0.421888   5.547106   1.997246   -0.002137   0.004747  -0.000124
+   3 H       0.175271   2.344917   0.768661   -0.034960  -0.088135  -0.082685
+   4 H       0.540566   1.081057  -2.296155   -0.000740  -0.010162   0.004541
+   5 H      -2.366719   0.693999  -0.639258    0.007403  -0.009518   0.000641
+   6 Cl      0.781534  -2.432197   0.803293    0.002366  -0.014479   0.002608
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
- neb: finished bead                     3
- neb: final energy  -595.60753269543272     
- neb: running bead                     4
+ neb: finished bead                     4
+ neb: final energy  -595.62916965597844     
+ neb: sum0a,sum0b,sum0,sum0_old=  0.13273104815734685       0.12800254867557009       0.12800254867557009       0.13273104815734685                         1 T   1.0000000000000002E-002
+ neb: imax,Gmax=                   45  0.15670699219673753     
+
+ neb: Path Energy #                    1
+ neb: ----------------------------
+ neb:                     1  -595.76451116750650     
+ neb:                     2  -595.68869075417047     
+ neb:                     3  -595.60760730927620     
+ neb:                     4  -595.62916965597844     
+ neb:                     5  -595.64853154875811     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.596E+03                                            *                               
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                            *          
+ neb:                                                                                       
+ neb:                                                                                      *
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                 *                                                     
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb: -0.596E+03 *                                                                          
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.300E+01                            0.500E+01
+ neb:                                            Path
+
+ XYZ FILE for bead_list:bead                                              
+ ------------------------------------------
+                    6
+energy=   -595.764511
+C          -0.129967    1.217025    0.011417
+F          -0.349175    2.621331   -0.010145
+H           0.429645    0.964579    0.895286
+H           0.422060    0.933614   -0.867230
+H          -1.081276    0.715716    0.024032
+Cl          0.244232   -1.971061   -0.001723
+                    6
+energy=   -595.688691
+C          -0.162777    1.029294   -0.087283
+F          -0.158284    2.725858    0.345637
+H           0.317542    1.056407    0.732715
+H           0.376702    0.813059   -0.983286
+H          -1.138403    0.599514   -0.096824
+Cl          0.300739   -1.742928    0.140677
+                    6
+energy=   -595.607607
+C          -0.195408    0.840709   -0.185893
+F           0.032457    2.830716    0.701251
+H           0.205348    1.148787    0.570118
+H           0.331389    0.692604   -1.099176
+H          -1.195421    0.483419   -0.217535
+Cl          0.357154   -1.515031    0.282873
+                    6
+energy=   -595.629170
+C          -0.227696    0.652671   -0.283747
+F           0.223253    2.935401    1.056897
+H           0.092750    1.240876    0.406758
+H           0.286055    0.572070   -1.215073
+H          -1.252413    0.367248   -0.338281
+Cl          0.413570   -1.287063    0.425084
+                    6
+energy=   -595.648532
+C          -0.260082    0.465317   -0.381633
+F           0.414123    3.040166    1.412717
+H          -0.019845    1.332382    0.243257
+H           0.240698    0.451436   -1.331036
+H          -1.309431    0.250979   -0.459095
+Cl          0.470054   -1.059075    0.567428
+
+@neb  
+@neb NEB Method
+@neb algorithm      =         3 (QN Fixed Point - Damped Verlet)
+@neb maxiter        =         5
+@neb nbeads         =         5
+@neb nhist          =        10
+@neb natoms         =         6
+@neb system type    =         0
+@neb stepsize       = 0.100E-01
+@neb trust          = 0.100E+00
+@neb kbeads         = 0.100E-02
+@neb Gmax tolerance = 0.450E-03
+@neb Grms tolerance = 0.300E-03
+@neb Xmax tolerance = 0.180E-03
+@neb Xrms tolerance = 0.120E-03
+@neb First Replica  = frozen
+@neb Last Replica   = frozen
+@neb  
+
+@neb Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
+@neb ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
+@neb    1    -595.657997    -595.688691    -595.764511    -595.607607  0.15671  0.03771  0.00038  0.00011     11.8
+                                                                ok  
+
+ it,converged=                    1 F
+ neb: iteration #                    2
+ neb: using fixed point
+ neb: |<s|s>|,<g|s>=   5.5617661977075204E-002   8.8160886456767687E-002
+ neb: taking fixed point step, running internal beads
+ neb: running bead                     2
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.30799524    1.94570463   -0.16547131     2.000
+     2   -0.29896832    5.15056523    0.65326595     1.720
+     3    0.60051736    1.99591492    1.38532646     1.300
+     4    0.71182446    1.53646172   -1.85850515     1.300
+     5   -2.15158427    1.13288941   -0.18319842     1.300
+     6    0.56846252   -3.29328448    0.26616342     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     19,     0 )       0
+    2 (     23,     0 )       0
+    3 (     11,     0 )       0
+    4 (     14,     0 )       0
+    5 (     14,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      109
+ molecular surface =    107.837 angstrom**2
+ molecular volume  =     66.630 angstrom**3
+ G(cav/disp)       =      1.399 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -5181,31 +4228,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.43027645    1.23253030   -0.53662352     2.000
-     2    0.42182027    5.54693981    1.99714534     1.720
-     3    0.17556142    2.34579407    0.76938435     1.300
-     4    0.54062540    1.08120202   -2.29633402     1.300
-     5   -2.36694654    0.69413006   -0.63927099     1.300
-     6    0.78147242   -2.43234481    0.80327979     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     23,   196 )     196
-    2 (     28,   475 )     475
-    3 (      3,     7 )       7
-    4 (     13,   154 )     154
-    5 (     14,   150 )     150
-    6 (     27,   459 )     459
- number of -cosmo- surface points =      108
- molecular surface =     91.180 angstrom**2
- molecular volume  =     56.435 angstrom**3
- G(cav/disp)       =      1.316 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -5241,7 +4263,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at      11.0s
+ Forming initial guess at      12.0s
 
 
  Loading old vectors from job with title :
@@ -5249,7 +4271,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at      11.0s
+ Starting SCF solution at      12.0s
 
 
 
@@ -5262,291 +4284,269 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 109 long, buffer is 108
-rtdb_seq_get: "cosmo:qrawe" is 109 long, buffer is 108
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.853D+04 #integrals = 1.752D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6293684324  2.40D-03  9.00D-04     11.0
-                 2     -595.6293690393  2.50D-05  1.51D-05     11.0
-                 3     -595.6293687484  2.66D-06  1.97D-06     11.1
-                 4     -595.6293689136  7.27D-07  4.68D-07     11.2
+                 1     -595.6889226748  2.01D-03  5.61D-04     12.0
+                 2     -595.6889230148  4.07D-05  1.84D-05     12.2
+                 3     -595.6889230165  5.55D-06  2.90D-06     12.3
+                 4     -595.6889230116  8.72D-07  4.53D-07     12.5
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6293689136
- (electrostatic) solvation energy =       595.6293689136 (******** kcal/mol)
+                 sol phase energy =      -595.6889230116
+ (electrostatic) solvation energy =       595.6889230116 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.629368913648
-      One-electron energy =  -1001.984082877999
-      Two-electron energy =    318.917544904438
- Nuclear repulsion energy =     81.020568936065
-             COSMO energy =      6.416600123848
+         Total SCF energy =   -595.688923011633
+      One-electron energy =   -999.814394996992
+      Two-electron energy =    317.588186088439
+ Nuclear repulsion energy =     79.961755563469
+             COSMO energy =      6.575530333451
 
-        Time for solution =      0.4s
+        Time for solution =      0.5s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0564
-    2  -25.8088
-    3  -11.2328
-    4  -10.4468
-    5   -7.9103
-    6   -7.9080
-    7   -7.9080
-    8   -1.2366
-    9   -1.0524
-   10   -0.9365
-   11   -0.6504
-   12   -0.6145
-   13   -0.4475
-   14   -0.4231
-   15   -0.4210
-   16   -0.3458
-   17   -0.3449
-   18   -0.3306
-   19    0.1199
-   20    0.3041
-   21    0.3429
-   22    0.4999
-   23    0.7296
-   24    0.8061
-   25    0.8166
-   26    0.8806
-   27    0.9331
-   28    0.9343
+    1 -103.9809
+    2  -26.0342
+    3  -11.2319
+    4  -10.3698
+    5   -7.8327
+    6   -7.8325
+    7   -7.8325
+    8   -1.4232
+    9   -0.9692
+   10   -0.9373
+   11   -0.6557
+   12   -0.6095
+   13   -0.5131
+   14   -0.5049
+   15   -0.4872
+   16   -0.3701
+   17   -0.3699
+   18   -0.3643
+   19    0.2014
+   20    0.3114
+   21    0.3575
+   22    0.3861
+   23    0.7349
+   24    0.8454
+   25    0.8567
+   26    0.8954
+   27    0.9255
+   28    0.9427
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.236645D+00
-              MO Center=  2.2D-01,  2.9D+00,  1.1D+00, r^2= 3.9D-01
+ Vector    8  Occ=2.000000D+00  E=-1.423194D+00
+              MO Center= -1.6D-01,  2.7D+00,  3.3D-01, r^2= 4.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.825818  2 F  s                 10     -0.252783  2 F  s          
-    11      0.229328  2 F  s          
+    15      0.796045  2 F  s                 10     -0.249656  2 F  s          
+    11      0.237950  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.052429D+00
-              MO Center=  2.0D-01, -6.6D-01,  1.9D-01, r^2= 1.6D+00
+ Vector    9  Occ=2.000000D+00  E=-9.692072D-01
+              MO Center=  4.0D-02, -5.7D-02,  4.0D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.478577  6 Cl s                 34      0.409376  6 Cl s          
-    26     -0.384671  6 Cl s                  6      0.352877  1 C  s          
+     6      0.447679  1 C  s                 30      0.345632  6 Cl s          
+    34      0.335966  6 Cl s                 26     -0.286303  6 Cl s          
+     2      0.174803  1 C  s                  1     -0.160616  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.364837D-01
-              MO Center= -3.6D-02,  9.5D-02, -6.8D-02, r^2= 2.2D+00
+ Vector   10  Occ=2.000000D+00  E=-9.372527D-01
+              MO Center=  1.4D-01, -6.6D-01,  8.5D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.547993  1 C  s                 34     -0.353640  6 Cl s          
-    30     -0.320746  6 Cl s                 26      0.268119  6 Cl s          
-     2      0.192735  1 C  s                  1     -0.181754  1 C  s          
+    34      0.454855  6 Cl s                 30      0.433703  6 Cl s          
+     6     -0.378470  1 C  s                 26     -0.366807  6 Cl s          
 
- Vector   11  Occ=2.000000D+00  E=-6.503528D-01
-              MO Center= -1.8D-01,  7.6D-01, -1.6D-01, r^2= 1.3D+00
+ Vector   11  Occ=2.000000D+00  E=-6.556526D-01
+              MO Center= -1.3D-01,  1.2D+00,  2.5D-02, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.323453  1 C  pz                19      0.255376  3 H  s          
-     9      0.252220  1 C  pz                 4      0.213446  1 C  py         
-     3      0.165523  1 C  px                 8      0.162998  1 C  py         
+     5      0.328050  1 C  pz                19      0.235938  3 H  s          
+     9      0.226980  1 C  pz                 3      0.186207  1 C  px         
 
- Vector   12  Occ=2.000000D+00  E=-6.145284D-01
-              MO Center= -3.1D-01,  5.2D-01, -4.7D-01, r^2= 1.3D+00
+ Vector   12  Occ=2.000000D+00  E=-6.095137D-01
+              MO Center= -2.3D-01,  1.1D+00, -1.9D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.342894  1 C  px                 7      0.262970  1 C  px         
-    21      0.228343  4 H  s                 23     -0.222887  5 H  s          
-     5     -0.203666  1 C  pz                22      0.163625  4 H  s          
-    24     -0.160093  5 H  s                  9     -0.156774  1 C  pz         
+     3      0.317136  1 C  px                 7      0.264085  1 C  px         
+    21      0.208913  4 H  s                 23     -0.205298  5 H  s          
+     5     -0.190645  1 C  pz                16      0.173540  2 F  px         
+    12      0.159732  2 F  px                 9     -0.158545  1 C  pz         
 
- Vector   13  Occ=2.000000D+00  E=-4.474603D-01
-              MO Center=  2.7D-01, -8.2D-01,  2.8D-01, r^2= 2.3D+00
+ Vector   13  Occ=2.000000D+00  E=-5.130834D-01
+              MO Center= -1.5D-01,  2.5D+00,  2.9D-01, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.472518  6 Cl py                36      0.421156  6 Cl py         
-    28     -0.224144  6 Cl py                 8     -0.180105  1 C  py         
-     4     -0.153902  1 C  py         
+    18      0.481591  2 F  pz                14      0.411580  2 F  pz         
+    16      0.260574  2 F  px                12      0.223113  2 F  px         
+    17      0.155528  2 F  py                 8     -0.151525  1 C  py         
 
- Vector   14  Occ=2.000000D+00  E=-4.231050D-01
-              MO Center=  4.0D-01, -1.2D+00,  4.2D-01, r^2= 1.4D+00
+ Vector   14  Occ=2.000000D+00  E=-5.049031D-01
+              MO Center= -1.8D-01,  2.4D+00,  2.4D-01, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.475678  6 Cl pz                37      0.449028  6 Cl pz         
-    31      0.272572  6 Cl px                35      0.257667  6 Cl px         
-    29     -0.222287  6 Cl pz                32      0.195450  6 Cl py         
-    36      0.184470  6 Cl py         
+    16      0.497871  2 F  px                12      0.425587  2 F  px         
+    18     -0.291103  2 F  pz                14     -0.248809  2 F  pz         
 
- Vector   15  Occ=2.000000D+00  E=-4.210093D-01
-              MO Center=  3.9D-01, -1.2D+00,  4.0D-01, r^2= 1.4D+00
+ Vector   15  Occ=2.000000D+00  E=-4.871606D-01
+              MO Center= -1.1D-01,  2.1D+00,  2.8D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.494083  6 Cl px                35      0.466599  6 Cl px         
-    33     -0.303952  6 Cl pz                37     -0.286814  6 Cl pz         
-    27     -0.230629  6 Cl px         
+    17      0.471362  2 F  py                13      0.394146  2 F  py         
+     8     -0.168054  1 C  py                18     -0.167608  2 F  pz         
+    16     -0.163969  2 F  px                 5      0.158515  1 C  pz         
 
- Vector   16  Occ=2.000000D+00  E=-3.457697D-01
-              MO Center=  2.2D-01,  2.9D+00,  1.1D+00, r^2= 4.4D-01
+ Vector   16  Occ=2.000000D+00  E=-3.701465D-01
+              MO Center=  3.0D-01, -1.7D+00,  1.4D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.610737  2 F  px                12      0.483816  2 F  px         
-    18     -0.202817  2 F  pz                14     -0.161347  2 F  pz         
+    37      0.580764  6 Cl pz                33      0.552897  6 Cl pz         
+    29     -0.264318  6 Cl pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.449184D-01
-              MO Center=  2.2D-01,  2.9D+00,  1.1D+00, r^2= 5.0D-01
+ Vector   17  Occ=2.000000D+00  E=-3.699203D-01
+              MO Center=  3.0D-01, -1.7D+00,  1.4D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.562771  2 F  pz                14      0.443896  2 F  pz         
-    17     -0.237219  2 F  py                16      0.199983  2 F  px         
-    13     -0.192430  2 F  py                12      0.157732  2 F  px         
+    35      0.577404  6 Cl px                31      0.550017  6 Cl px         
+    27     -0.262901  6 Cl px         
 
- Vector   18  Occ=2.000000D+00  E=-3.305966D-01
-              MO Center=  2.1D-01,  2.7D+00,  9.9D-01, r^2= 1.1D+00
+ Vector   18  Occ=2.000000D+00  E=-3.642952D-01
+              MO Center=  2.8D-01, -1.5D+00,  1.5D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.550916  2 F  py                13      0.449031  2 F  py         
-    20     -0.339411  3 H  s                  6      0.314440  1 C  s          
-    18      0.225564  2 F  pz                14      0.183763  2 F  pz         
-     9      0.175327  1 C  pz         
+    36      0.570568  6 Cl py                32      0.540995  6 Cl py         
+    28     -0.258569  6 Cl py         
 
- Vector   19  Occ=0.000000D+00  E= 1.199133D-01
-              MO Center= -7.0D-02,  1.9D-01, -1.1D-01, r^2= 2.4D+00
+ Vector   19  Occ=0.000000D+00  E= 2.013880D-01
+              MO Center= -1.8D-01,  1.4D+00, -4.4D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.754016  1 C  py                36      0.513682  6 Cl py         
-     4      0.352921  1 C  py                 6     -0.333239  1 C  s          
-    34      0.266540  6 Cl s                 32      0.261023  6 Cl py         
-     9     -0.257722  1 C  pz                 7     -0.244422  1 C  px         
-    37     -0.180896  6 Cl pz                35     -0.164885  6 Cl px         
+     8      0.682521  1 C  py                 4      0.402519  1 C  py         
+    17      0.404358  2 F  py                15     -0.317873  2 F  s          
+    13      0.255704  2 F  py                20      0.229122  3 H  s          
+     7     -0.200558  1 C  px                 9     -0.189846  1 C  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.041106D-01
-              MO Center= -4.8D-01,  4.5D-01, -7.8D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 3.114170D-01
+              MO Center= -2.8D-01,  7.1D-01, -4.0D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.041653  1 C  s                 22     -1.385537  4 H  s          
-    24     -1.386494  5 H  s                  9     -0.636416  1 C  pz         
-     7     -0.332380  1 C  px                 8     -0.224586  1 C  py         
-    20     -0.161441  3 H  s                 30      0.151303  6 Cl s          
+     6      2.262059  1 C  s                 22     -1.302027  4 H  s          
+    24     -1.283538  5 H  s                 20     -0.725215  3 H  s          
+     8     -0.444451  1 C  py                 9     -0.277615  1 C  pz         
+     1     -0.155639  1 C  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.428848D-01
-              MO Center= -4.7D-01,  4.7D-01, -7.6D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.575087D-01
+              MO Center= -3.8D-01,  7.1D-01, -5.2D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.525924  4 H  s                 24     -1.528310  5 H  s          
-     7     -1.242821  1 C  px                 9      0.712342  1 C  pz         
-     3     -0.251778  1 C  px                 8     -0.163586  1 C  py         
+    24     -1.525163  5 H  s                 22      1.514457  4 H  s          
+     7     -1.199401  1 C  px                 9      0.714919  1 C  pz         
+     3     -0.267545  1 C  px                 8     -0.166301  1 C  py         
+     5      0.158879  1 C  pz         
 
- Vector   22  Occ=0.000000D+00  E= 4.999419D-01
-              MO Center=  1.4D-01,  1.2D+00,  4.9D-01, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 3.861395D-01
+              MO Center=  2.9D-01,  1.0D+00,  7.0D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.717418  3 H  s                  6     -1.407465  1 C  s          
-     9     -1.239566  1 C  pz                 8     -0.946809  1 C  py         
-     7     -0.594381  1 C  px                24     -0.418574  5 H  s          
-    22     -0.397894  4 H  s                 15     -0.305338  2 F  s          
-    17      0.301482  2 F  py                 5     -0.176670  1 C  pz         
+    20      2.464633  3 H  s                  9     -1.396348  1 C  pz         
+     6     -0.939415  1 C  s                  7     -0.792822  1 C  px         
+    24     -0.665008  5 H  s                 22     -0.626555  4 H  s          
+     8     -0.339707  1 C  py                 5     -0.214583  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.296350D-01
-              MO Center=  5.2D-01, -1.6D+00,  5.5D-01, r^2= 2.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.349136D-01
+              MO Center=  3.1D-01, -1.7D+00,  1.5D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.700560  6 Cl s                 34     -1.634896  6 Cl s          
-    32     -0.413604  6 Cl py                26     -0.391730  6 Cl s          
-    36      0.322367  6 Cl py                 6     -0.272329  1 C  s          
-    20      0.191815  3 H  s                  8     -0.183570  1 C  py         
-    33      0.173444  6 Cl pz                31      0.153011  6 Cl px         
+    30      1.752865  6 Cl s                 34     -1.604931  6 Cl s          
+    26     -0.420942  6 Cl s                  6     -0.370977  1 C  s          
+     4     -0.227513  1 C  py                36      0.190011  6 Cl py         
+    32     -0.188161  6 Cl py                20      0.158444  3 H  s          
 
- Vector   24  Occ=0.000000D+00  E= 8.060959D-01
-              MO Center=  2.4D-01, -7.7D-01,  2.4D-01, r^2= 2.7D+00
+ Vector   24  Occ=0.000000D+00  E= 8.454096D-01
+              MO Center=  6.5D-02, -7.5D-01, -3.6D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.823687  6 Cl pz                37     -0.702623  6 Cl pz         
-    32      0.574815  6 Cl py                 9     -0.558814  1 C  pz         
-    36     -0.557458  6 Cl py                 8     -0.490164  1 C  py         
-    19      0.345845  3 H  s                 31      0.344147  6 Cl px         
-    20      0.287930  3 H  s                 35     -0.283927  6 Cl px         
+     9      0.953239  1 C  pz                33     -0.894634  6 Cl pz         
+    37      0.808961  6 Cl pz                 7      0.455785  1 C  px         
+    20     -0.413086  3 H  s                 19     -0.376679  3 H  s          
+    31     -0.357325  6 Cl px                 5     -0.342636  1 C  pz         
+    35      0.323637  6 Cl px                29      0.261436  6 Cl pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.166027D-01
-              MO Center=  3.2D-01, -9.3D-01,  3.2D-01, r^2= 2.5D+00
+ Vector   25  Occ=0.000000D+00  E= 8.567464D-01
+              MO Center=  2.3D-01, -1.1D+00,  1.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.983317  6 Cl px                35     -0.888627  6 Cl px         
-    33     -0.516592  6 Cl pz                37      0.470515  6 Cl pz         
-     7     -0.438774  1 C  px                27     -0.285268  6 Cl px         
-    23     -0.235831  5 H  s                 21      0.232563  4 H  s          
-     3      0.228844  1 C  px                 9      0.224001  1 C  pz         
+    31      0.990844  6 Cl px                35     -0.907337  6 Cl px         
+     7     -0.639013  1 C  px                33     -0.462647  6 Cl pz         
+    37      0.423762  6 Cl pz                27     -0.288594  6 Cl px         
+    23     -0.279943  5 H  s                 21      0.254300  4 H  s          
+     3      0.245631  1 C  px                 9      0.238025  1 C  pz         
 
- Vector   26  Occ=0.000000D+00  E= 8.806056D-01
-              MO Center=  1.2D-01, -5.2D-01,  8.4D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 8.954376D-01
+              MO Center=  2.2D-01, -1.2D+00,  1.1D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.003295  6 Cl py                34      0.953835  6 Cl s          
-     8      0.948009  1 C  py                32     -0.713647  6 Cl py         
-    37     -0.705571  6 Cl pz                30     -0.688774  6 Cl s          
-    33      0.571974  6 Cl pz                35     -0.534636  6 Cl px         
-    31      0.422773  6 Cl px                 4     -0.409000  1 C  py         
+    32      1.038572  6 Cl py                36     -0.937653  6 Cl py         
+     6     -0.354892  1 C  s                  4     -0.344986  1 C  py         
+    31     -0.317114  6 Cl px                28     -0.302564  6 Cl py         
+    33     -0.294142  6 Cl pz                35      0.294197  6 Cl px         
+    37      0.276979  6 Cl pz                 8      0.193641  1 C  py         
 
- Vector   27  Occ=0.000000D+00  E= 9.331391D-01
-              MO Center= -5.7D-02,  3.5D-01, -3.1D-02, r^2= 2.9D+00
+ Vector   27  Occ=0.000000D+00  E= 9.255444D-01
+              MO Center= -5.5D-02,  4.9D-03, -1.4D-01, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.189274  1 C  px                 9     -0.676423  1 C  pz         
-     3     -0.625169  1 C  px                35     -0.585808  6 Cl px         
-    31      0.451449  6 Cl px                23      0.444680  5 H  s          
-    21     -0.440781  4 H  s                  5      0.356969  1 C  pz         
-    37      0.341033  6 Cl pz                33     -0.266464  6 Cl pz         
+     9      1.084649  1 C  pz                 7      0.688680  1 C  px         
+    33      0.587082  6 Cl pz                37     -0.584720  6 Cl pz         
+     5     -0.509274  1 C  pz                19     -0.383567  3 H  s          
+    32      0.375301  6 Cl py                36     -0.367534  6 Cl py         
+     3     -0.340139  1 C  px                31      0.325750  6 Cl px         
 
- Vector   28  Occ=0.000000D+00  E= 9.342611D-01
-              MO Center= -7.9D-02,  4.7D-02, -1.6D-01, r^2= 3.1D+00
+ Vector   28  Occ=0.000000D+00  E= 9.426956D-01
+              MO Center= -3.9D-02,  5.3D-01,  5.7D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.273880  1 C  pz                 7      0.681440  1 C  px         
-    36     -0.666340  6 Cl py                 5     -0.586114  1 C  pz         
-    32      0.499927  6 Cl py                 8      0.475010  1 C  py         
-    37     -0.451132  6 Cl pz                19     -0.402544  3 H  s          
-    33      0.361458  6 Cl pz                34     -0.345873  6 Cl s          
+     7      1.048040  1 C  px                 9     -0.689028  1 C  pz         
+     3     -0.577917  1 C  px                35     -0.486512  6 Cl px         
+    31      0.476656  6 Cl px                21     -0.448779  4 H  s          
+    23      0.420442  5 H  s                  5      0.375237  1 C  pz         
+    37      0.326034  6 Cl pz                33     -0.320727  6 Cl pz         
 
 
  center of mass
  --------------
- x =   0.41330349 y =   0.56921300 z =   0.83213625
+ x =   0.13997256 y =   0.15567824 z =   0.27643234
 
  moments of inertia (a.u.)
  ------------------
-         854.871710330675          45.262693832874         -17.409380124286
-          45.262693832874          81.490976183874        -100.395428298224
-         -17.409380124286        -100.395428298224         815.669635847899
+         945.793482342523         103.561227673775           0.575063316039
+         103.561227673775          29.415252931745         -26.138810024240
+           0.575063316039         -26.138810024240         953.027375383494
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.54   1.99  0.41  1.51  1.20  1.44
-    2 F    9     9.84   1.98  0.42  2.47  1.58  3.39
-    3 H    1     0.68   0.50  0.18
-    4 H    1     0.71   0.48  0.23
-    5 H    1     0.71   0.48  0.23
-    6 Cl  17    17.52   2.00  1.96  5.91  1.09  2.95  0.93  2.69
+    1 C    6     6.31   1.99  0.41  1.50  1.08  1.34
+    2 F    9     9.50   1.98  0.44  2.43  1.55  3.09
+    3 H    1     0.72   0.55  0.17
+    4 H    1     0.75   0.48  0.27
+    5 H    1     0.75   0.48  0.27
+    6 Cl  17    17.96   2.00  1.96  5.91  1.04  2.94  0.99  3.12
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -5555,19 +4555,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -1.090369      0.000000     12.848995
-     1   0 1 0     -2.891274      0.000000     20.088904
-     1   0 0 1     -2.591350      0.000000     26.244103
+     1   1 0 0     -0.543283      0.000000      4.285934
+     1   0 1 0      1.439488      0.000000      6.708745
+     1   0 0 1     -0.683539      0.000000      8.754967
 
-     2   2 0 0    -19.612217      0.000000     19.019637
-     2   1 1 0     -1.130556      0.000000    -15.084057
-     2   1 0 1     -1.096975      0.000000     20.045641
-     2   0 2 0    -49.409852      0.000000    393.762342
-     2   0 1 1     -8.936961      0.000000     61.396747
-     2   0 0 2    -23.035519      0.000000     54.868257
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -20.137772      0.000000     12.363779
+     2   1 1 0      2.616640      0.000000    -49.425393
+     2   1 0 1     -0.041492      0.000000      1.023351
+     2   0 2 0    -43.066284      0.000000    453.474614
+     2   0 1 1     -0.743778      0.000000     13.150997
+     2   0 0 2    -20.022298      0.000000     10.616155
 
                               NWChem Gradients Module
                               -----------------------
@@ -5584,38 +4581,927 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.430276   1.232530  -0.536624    0.024688   0.120031   0.071204
-   2 F       0.421820   5.546940   1.997145    0.000473   0.006927   0.001177
-   3 H       0.175561   2.345794   0.769384   -0.034940  -0.087377  -0.081848
-   4 H       0.540625   1.081202  -2.296334   -0.000944  -0.009914   0.005103
-   5 H      -2.366947   0.694130  -0.639271    0.008052  -0.010073   0.000678
-   6 Cl      0.781472  -2.432345   0.803280    0.002671  -0.019595   0.003686
+   1 C      -0.307995   1.945705  -0.165471    0.046704  -0.065594   0.065049
+   2 F      -0.298968   5.150565   0.653266    0.016522   0.050154   0.041475
+   3 H       0.600517   1.995915   1.385326   -0.066577   0.037292  -0.104828
+   4 H       0.711824   1.536462  -1.858505   -0.003529  -0.016346   0.002353
+   5 H      -2.151584   1.132889  -0.183198    0.007974  -0.014350  -0.004326
+   6 Cl      0.568463  -3.293284   0.266163   -0.001094   0.008844   0.000276
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.39   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     2
+ neb: final energy  -595.68892301163282     
+ neb: running bead                     3
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.36938178    1.58797123   -0.35170563     2.000
+     2    0.06129031    5.34920270    1.32508182     1.720
+     3    0.38850578    2.17124458    1.07825701     1.300
+     4    0.62633046    1.30903825   -2.07749741     1.300
+     5   -2.25943380    0.91367405   -0.41115395     1.300
+     6    0.67494556   -2.86287939    0.53459910     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     19,     0 )       0
+    2 (     25,     0 )       0
+    3 (      8,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     27,     0 )       0
+ number of -cosmo- surface points =      108
+ molecular surface =    108.722 angstrom**2
+ molecular volume  =     67.439 angstrom**3
+ G(cav/disp)       =      1.404 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at      12.7s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at      12.7s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.6079497124  2.07D-03  5.98D-04     12.7
+                 2     -595.6079500596  5.66D-05  4.31D-05     12.9
+                 3     -595.6079500576  1.02D-05  7.55D-06     13.1
+                 4     -595.6079500526  1.85D-06  1.36D-06     13.3
+                 5     -595.6079500664  3.55D-07  2.47D-07     13.4
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.6079500664
+ (electrostatic) solvation energy =       595.6079500664 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.607950066392
+      One-electron energy =  -1000.702744920383
+      Two-electron energy =    318.288865588843
+ Nuclear repulsion energy =     80.299287833454
+             COSMO energy =      6.506641431694
+
+        Time for solution =      0.7s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0112
+    2  -25.8871
+    3  -11.2506
+    4  -10.4004
+    5   -7.8636
+    6   -7.8626
+    7   -7.8625
+    8   -1.3009
+    9   -1.0088
+   10   -0.9469
+   11   -0.6796
+   12   -0.6215
+   13   -0.4211
+   14   -0.4059
+   15   -0.4017
+   16   -0.3914
+   17   -0.3911
+   18   -0.3553
+   19    0.1072
+   20    0.3031
+   21    0.3441
+   22    0.4383
+   23    0.7348
+   24    0.8184
+   25    0.8335
+   26    0.9150
+   27    0.9283
+   28    0.9309
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.300883D+00
+              MO Center=  3.1D-02,  2.8D+00,  6.9D-01, r^2= 4.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.816609  2 F  s                 10     -0.251624  2 F  s          
+    11      0.232181  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.008846D+00
+              MO Center=  7.6D-02, -2.7D-01,  5.4D-02, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.427546  1 C  s                 30      0.388525  6 Cl s          
+    34      0.352717  6 Cl s                 26     -0.316464  6 Cl s          
+     2      0.167799  1 C  s                  1     -0.152798  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.468519D-01
+              MO Center=  1.1D-01, -3.8D-01,  9.1D-02, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -0.432876  6 Cl s                  6      0.427939  1 C  s          
+    30     -0.405874  6 Cl s                 26      0.343039  6 Cl s          
+     2      0.173258  1 C  s                  1     -0.152750  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.796372D-01
+              MO Center= -1.6D-01,  9.2D-01, -8.7D-02, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.355349  1 C  pz                19      0.258418  3 H  s          
+     9      0.246335  1 C  pz                 3      0.194771  1 C  px         
+
+ Vector   12  Occ=2.000000D+00  E=-6.215393D-01
+              MO Center= -2.8D-01,  7.2D-01, -3.9D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.351882  1 C  px                 7      0.257520  1 C  px         
+    21      0.233827  4 H  s                 23     -0.228788  5 H  s          
+     5     -0.211204  1 C  pz                22      0.165181  4 H  s          
+    24     -0.162146  5 H  s                  9     -0.155405  1 C  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-4.211462D-01
+              MO Center=  1.8D-01,  1.1D-01,  3.3D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.406216  6 Cl py                36      0.385103  6 Cl py         
+    17      0.236880  2 F  py                18      0.205826  2 F  pz         
+     8     -0.196500  1 C  py                13      0.195463  2 F  py         
+    28     -0.193261  6 Cl py                14      0.168677  2 F  pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.059257D-01
+              MO Center=  3.6D-02,  2.7D+00,  6.9D-01, r^2= 8.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.542338  2 F  px                12      0.441281  2 F  px         
+    18     -0.309577  2 F  pz                14     -0.251986  2 F  pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.017431D-01
+              MO Center=  6.0D-02,  2.4D+00,  6.5D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.417350  2 F  pz                14      0.340124  2 F  pz         
+    17     -0.314906  2 F  py                16      0.279900  2 F  px         
+    13     -0.262658  2 F  py                20      0.249166  3 H  s          
+    12      0.228976  2 F  px                 6     -0.223366  1 C  s          
+
+ Vector   16  Occ=2.000000D+00  E=-3.914351D-01
+              MO Center=  3.3D-01, -1.2D+00,  3.1D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.519266  6 Cl pz                33      0.514259  6 Cl pz         
+    29     -0.243713  6 Cl pz                35      0.174411  6 Cl px         
+    31      0.171938  6 Cl px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.911207D-01
+              MO Center=  3.5D-01, -1.4D+00,  2.8D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.527246  6 Cl px                31      0.523241  6 Cl px         
+    27     -0.247832  6 Cl px                37     -0.189189  6 Cl pz         
+    33     -0.187906  6 Cl pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.553382D-01
+              MO Center=  1.5D-01,  1.2D+00,  5.4D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.439524  2 F  py                36     -0.374974  6 Cl py         
+    13      0.353532  2 F  py                32     -0.333052  6 Cl py         
+    18      0.232426  2 F  pz                14      0.183527  2 F  pz         
+    28      0.159699  6 Cl py         
+
+ Vector   19  Occ=0.000000D+00  E= 1.072194D-01
+              MO Center= -1.5D-01,  8.2D-01, -1.0D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.678945  1 C  py                 4      0.422060  1 C  py         
+    36      0.295176  6 Cl py                32      0.193623  6 Cl py         
+    17      0.183729  2 F  py                 7     -0.178855  1 C  px         
+     9     -0.153051  1 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 3.031455D-01
+              MO Center= -4.2D-01,  5.6D-01, -6.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.097047  1 C  s                 22     -1.387442  4 H  s          
+    24     -1.365126  5 H  s                  9     -0.532003  1 C  pz         
+     8     -0.348199  1 C  py                20     -0.280539  3 H  s          
+     7     -0.245241  1 C  px         
+
+ Vector   21  Occ=0.000000D+00  E= 3.441349D-01
+              MO Center= -4.4D-01,  5.9D-01, -6.4D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24     -1.534948  5 H  s                 22      1.511708  4 H  s          
+     7     -1.210257  1 C  px                 9      0.703782  1 C  pz         
+     3     -0.264652  1 C  px                 8     -0.165190  1 C  py         
+     5      0.153852  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 4.383239D-01
+              MO Center=  2.9D-01,  1.1D+00,  7.2D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.934045  3 H  s                  6     -1.511618  1 C  s          
+     9     -1.452092  1 C  pz                 7     -0.781276  1 C  px         
+     8     -0.595391  1 C  py                24     -0.504413  5 H  s          
+    22     -0.467726  4 H  s                 15     -0.233303  2 F  s          
+    17      0.193239  2 F  py                 5     -0.173909  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.348000D-01
+              MO Center=  4.3D-01, -1.7D+00,  3.6D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.737204  6 Cl s                 34     -1.609163  6 Cl s          
+    26     -0.411923  6 Cl s                  6     -0.339959  1 C  s          
+    32     -0.320175  6 Cl py                36      0.291880  6 Cl py         
+    20      0.182691  3 H  s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.184024D-01
+              MO Center=  8.8D-02, -6.3D-01,  2.7D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.957555  1 C  pz                33     -0.818587  6 Cl pz         
+    37      0.712880  6 Cl pz                20     -0.453205  3 H  s          
+     7      0.442620  1 C  px                19     -0.398277  3 H  s          
+     8      0.388828  1 C  py                32     -0.382583  6 Cl py         
+     5     -0.349257  1 C  pz                36      0.340090  6 Cl py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.334980D-01
+              MO Center=  2.4D-01, -8.3D-01,  1.9D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.935012  6 Cl px                35     -0.837901  6 Cl px         
+     7     -0.669648  1 C  px                33     -0.459793  6 Cl pz         
+    37      0.413795  6 Cl pz                 3      0.299823  1 C  px         
+    23     -0.294443  5 H  s                  9      0.284244  1 C  pz         
+    21      0.279926  4 H  s                 27     -0.273016  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 9.150382D-01
+              MO Center=  1.8D-01, -7.0D-01,  1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.704915  1 C  pz                37     -0.705573  6 Cl pz         
+    33      0.678232  6 Cl pz                36      0.605079  6 Cl py         
+    32     -0.591983  6 Cl py                35     -0.522352  6 Cl px         
+    31      0.502528  6 Cl px                 8      0.486165  1 C  py         
+     7      0.409839  1 C  px                19     -0.409304  3 H  s          
+
+ Vector   27  Occ=0.000000D+00  E= 9.283320D-01
+              MO Center= -5.2D-03,  2.3D-01,  4.2D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.126733  1 C  px                 3     -0.602090  1 C  px         
+    35     -0.595430  6 Cl px                31      0.545444  6 Cl px         
+     9     -0.500002  1 C  pz                23      0.455245  5 H  s          
+    21     -0.349047  4 H  s                 37      0.349230  6 Cl pz         
+    33     -0.323337  6 Cl pz                 5      0.286728  1 C  pz         
+
+ Vector   28  Occ=0.000000D+00  E= 9.309276D-01
+              MO Center=  9.5D-03, -3.9D-01, -5.7D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.012910  1 C  pz                36     -0.970113  6 Cl py         
+    32      0.879595  6 Cl py                34     -0.482694  6 Cl s          
+     5     -0.456397  1 C  pz                30      0.429059  6 Cl s          
+     7      0.391472  1 C  px                21      0.381935  4 H  s          
+    37     -0.322656  6 Cl pz                33      0.298610  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   0.27655268 y =   0.36234852 z =   0.55408683
+
+ moments of inertia (a.u.)
+ ------------------
+         888.095574684078          75.697530988936          -5.194869306324
+          75.697530988936          47.402145177642         -59.830232464876
+          -5.194869306324         -59.830232464876         876.802937456548
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.35   1.99  0.45  1.47  1.11  1.33
+    2 F    9     9.73   1.98  0.42  2.46  1.58  3.29
+    3 H    1     0.68   0.54  0.13
+    4 H    1     0.71   0.48  0.23
+    5 H    1     0.71   0.48  0.23
+    6 Cl  17    17.82   2.00  1.96  5.91  1.06  2.94  0.97  2.98
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.874433      0.000000      8.564799
+     1   0 1 0     -0.735594      0.000000     13.395659
+     1   0 0 1     -1.747208      0.000000     17.493293
+
+     2   2 0 0    -19.696023      0.000000     14.245109
+     2   1 1 0      1.234627      0.000000    -33.818563
+     2   1 0 1     -0.366807      0.000000      7.691128
+     2   0 2 0    -47.223588      0.000000    419.251659
+     2   0 1 1     -4.275388      0.000000     33.669790
+     2   0 0 2    -20.923634      0.000000     27.050974
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.369382   1.587971  -0.351706    0.068774   0.079916   0.140125
+   2 F       0.061290   5.349203   1.325082    0.008977   0.009166   0.017410
+   3 H       0.388506   2.171245   1.078257   -0.085510  -0.053500  -0.160205
+   4 H       0.626330   1.309038  -2.077497   -0.003408  -0.018549   0.005140
+   5 H      -2.259434   0.913674  -0.411154    0.011392  -0.016925  -0.002944
+   6 Cl      0.674946  -2.862879   0.534599   -0.000224  -0.000108   0.000474
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     3
+ neb: final energy  -595.60795006639216     
+ neb: running bead                     4
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.43030385    1.23224885   -0.53649490     2.000
+     2    0.42181168    5.54695401    1.99703369     1.720
+     3    0.17558032    2.34573191    0.76941187     1.300
+     4    0.54063971    1.08125628   -2.29628805     1.300
+     5   -2.36692785    0.69416248   -0.63923663     1.300
+     6    0.78145651   -2.43210210    0.80315497     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     20,     0 )       0
+    2 (     29,     0 )       0
+    3 (      7,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      111
+ molecular surface =    104.571 angstrom**2
+ molecular volume  =     64.738 angstrom**3
+ G(cav/disp)       =      1.383 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at      13.6s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at      13.6s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.6294750367  2.61D-03  9.79D-04     13.6
+                 2     -595.6294755587  6.53D-05  5.37D-05     13.8
+                 3     -595.6294755673  1.42D-05  1.24D-05     14.0
+                 4     -595.6294755666  3.20D-06  2.83D-06     14.1
+                 5     -595.6294755608  7.26D-07  6.44D-07     14.2
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.6294755608
+ (electrostatic) solvation energy =       595.6294755608 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.629475560823
+      One-electron energy =  -1002.021693784553
+      Two-electron energy =    318.918903768904
+ Nuclear repulsion energy =     81.024755487146
+             COSMO energy =      6.448558967680
+
+        Time for solution =      0.6s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0575
+    2  -25.8097
+    3  -11.2338
+    4  -10.4479
+    5   -7.9113
+    6   -7.9090
+    7   -7.9090
+    8   -1.2375
+    9   -1.0535
+   10   -0.9374
+   11   -0.6511
+   12   -0.6158
+   13   -0.4484
+   14   -0.4241
+   15   -0.4221
+   16   -0.3468
+   17   -0.3457
+   18   -0.3314
+   19    0.1190
+   20    0.3029
+   21    0.3418
+   22    0.4998
+   23    0.7287
+   24    0.8053
+   25    0.8155
+   26    0.8796
+   27    0.9321
+   28    0.9335
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.237505D+00
+              MO Center=  2.2D-01,  2.9D+00,  1.1D+00, r^2= 3.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.825874  2 F  s                 10     -0.252789  2 F  s          
+    11      0.229314  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.053451D+00
+              MO Center=  2.0D-01, -6.6D-01,  1.9D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.478636  6 Cl s                 34      0.409495  6 Cl s          
+    26     -0.384735  6 Cl s                  6      0.352648  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.374267D-01
+              MO Center= -3.7D-02,  9.5D-02, -6.8D-02, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.548102  1 C  s                 34     -0.353548  6 Cl s          
+    30     -0.320635  6 Cl s                 26      0.268027  6 Cl s          
+     2      0.192765  1 C  s                  1     -0.181775  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.510725D-01
+              MO Center= -1.8D-01,  7.6D-01, -1.6D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.323026  1 C  pz                19      0.255401  3 H  s          
+     9      0.251711  1 C  pz                 4      0.213741  1 C  py         
+     3      0.166483  1 C  px                 8      0.163458  1 C  py         
+
+ Vector   12  Occ=2.000000D+00  E=-6.157876D-01
+              MO Center= -3.1D-01,  5.2D-01, -4.8D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.342222  1 C  px                 7      0.261722  1 C  px         
+    21      0.228858  4 H  s                 23     -0.222651  5 H  s          
+     5     -0.204453  1 C  pz                22      0.164066  4 H  s          
+    24     -0.161036  5 H  s                  9     -0.157742  1 C  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-4.484129D-01
+              MO Center=  2.7D-01, -8.2D-01,  2.8D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.471828  6 Cl py                36      0.420221  6 Cl py         
+    28     -0.223799  6 Cl py                 8     -0.180361  1 C  py         
+     4     -0.153952  1 C  py         
+
+ Vector   14  Occ=2.000000D+00  E=-4.240672D-01
+              MO Center=  4.0D-01, -1.2D+00,  4.2D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.483059  6 Cl pz                37      0.456032  6 Cl pz         
+    31      0.259269  6 Cl px                35      0.244995  6 Cl px         
+    29     -0.225728  6 Cl pz                32      0.195774  6 Cl py         
+    36      0.184419  6 Cl py         
+
+ Vector   15  Occ=2.000000D+00  E=-4.221363D-01
+              MO Center=  3.9D-01, -1.2D+00,  4.0D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.500581  6 Cl px                35      0.473022  6 Cl px         
+    33     -0.291677  6 Cl pz                37     -0.275330  6 Cl pz         
+    27     -0.233685  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.468270D-01
+              MO Center=  2.2D-01,  2.9D+00,  1.1D+00, r^2= 4.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.583767  2 F  px                12      0.462362  2 F  px         
+    18     -0.267064  2 F  pz                14     -0.211863  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.456988D-01
+              MO Center=  2.2D-01,  2.9D+00,  1.1D+00, r^2= 5.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.534291  2 F  pz                14      0.421270  2 F  pz         
+    16      0.267950  2 F  px                17     -0.235728  2 F  py         
+    12      0.211667  2 F  px                13     -0.191334  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.314219D-01
+              MO Center=  2.1D-01,  2.7D+00,  9.9D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.549669  2 F  py                13      0.448001  2 F  py         
+    20     -0.337749  3 H  s                  6      0.313348  1 C  s          
+    18      0.227990  2 F  pz                14      0.185706  2 F  pz         
+     9      0.174638  1 C  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 1.190438D-01
+              MO Center= -7.0D-02,  1.8D-01, -1.1D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.754340  1 C  py                36      0.513912  6 Cl py         
+     4      0.352919  1 C  py                 6     -0.334963  1 C  s          
+    34      0.266866  6 Cl s                 32      0.261118  6 Cl py         
+     9     -0.257042  1 C  pz                 7     -0.244112  1 C  px         
+    37     -0.180968  6 Cl pz                35     -0.164859  6 Cl px         
+
+ Vector   20  Occ=0.000000D+00  E= 3.028700D-01
+              MO Center= -4.9D-01,  4.5D-01, -7.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.039614  1 C  s                 24     -1.390514  5 H  s          
+    22     -1.382194  4 H  s                  9     -0.636706  1 C  pz         
+     7     -0.335807  1 C  px                 8     -0.225585  1 C  py         
+    20     -0.157860  3 H  s                 30      0.151468  6 Cl s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.418173D-01
+              MO Center= -4.7D-01,  4.7D-01, -7.6D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.528894  4 H  s                 24     -1.524813  5 H  s          
+     7     -1.241615  1 C  px                 9      0.713639  1 C  pz         
+     3     -0.251983  1 C  px                 8     -0.162867  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 4.997774D-01
+              MO Center=  1.4D-01,  1.2D+00,  4.9D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.717391  3 H  s                  6     -1.409880  1 C  s          
+     9     -1.239376  1 C  pz                 8     -0.946616  1 C  py         
+     7     -0.593924  1 C  px                24     -0.417382  5 H  s          
+    22     -0.395432  4 H  s                 15     -0.305308  2 F  s          
+    17      0.301268  2 F  py                 5     -0.175666  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.287162D-01
+              MO Center=  5.2D-01, -1.6D+00,  5.5D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.701079  6 Cl s                 34     -1.635624  6 Cl s          
+    32     -0.414140  6 Cl py                26     -0.391813  6 Cl s          
+    36      0.322579  6 Cl py                 6     -0.272306  1 C  s          
+    20      0.192324  3 H  s                  8     -0.183670  1 C  py         
+    33      0.173288  6 Cl pz         
+
+ Vector   24  Occ=0.000000D+00  E= 8.053032D-01
+              MO Center=  2.4D-01, -7.7D-01,  2.4D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.831571  6 Cl pz                37     -0.710218  6 Cl pz         
+    32      0.570983  6 Cl py                 9     -0.559842  1 C  pz         
+    36     -0.553651  6 Cl py                 8     -0.487181  1 C  py         
+    19      0.344525  3 H  s                 31      0.333727  6 Cl px         
+    20      0.286169  3 H  s                 35     -0.274819  6 Cl px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.154934D-01
+              MO Center=  3.2D-01, -9.3D-01,  3.2D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.989176  6 Cl px                35     -0.893994  6 Cl px         
+    33     -0.505417  6 Cl pz                37      0.460554  6 Cl pz         
+     7     -0.441883  1 C  px                27     -0.286968  6 Cl px         
+    23     -0.237307  5 H  s                  3      0.229475  1 C  px         
+    21      0.230466  4 H  s                  9      0.214871  1 C  pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.795918D-01
+              MO Center=  1.2D-01, -5.2D-01,  8.4D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.006656  6 Cl py                34      0.953913  6 Cl s          
+     8      0.948691  1 C  py                32     -0.716510  6 Cl py         
+    37     -0.704828  6 Cl pz                30     -0.688315  6 Cl s          
+    33      0.571177  6 Cl pz                35     -0.531223  6 Cl px         
+    31      0.419069  6 Cl px                 4     -0.409323  1 C  py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.320880D-01
+              MO Center= -6.3D-02,  3.5D-01, -2.8D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.178640  1 C  px                 9     -0.697138  1 C  pz         
+     3     -0.619510  1 C  px                35     -0.582687  6 Cl px         
+    31      0.448674  6 Cl px                21     -0.445052  4 H  s          
+    23      0.441328  5 H  s                  5      0.366850  1 C  pz         
+    37      0.347556  6 Cl pz                33     -0.271529  6 Cl pz         
+
+ Vector   28  Occ=0.000000D+00  E= 9.335024D-01
+              MO Center= -7.4D-02,  4.9D-02, -1.6D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.262406  1 C  pz                 7      0.700540  1 C  px         
+    36     -0.665193  6 Cl py                 5     -0.580216  1 C  pz         
+    32      0.499270  6 Cl py                 8      0.479603  1 C  py         
+    37     -0.445658  6 Cl pz                19     -0.402738  3 H  s          
+    33      0.356743  6 Cl pz                34     -0.343318  6 Cl s          
+
+
+ center of mass
+ --------------
+ x =   0.41328906 y =   0.56929134 z =   0.83206618
+
+ moments of inertia (a.u.)
+ ------------------
+         854.809498875670          45.256103789495         -17.406557848765
+          45.256103789495          81.481697668241        -100.403547827931
+         -17.406557848765        -100.403547827931         815.616767051810
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.54   1.99  0.41  1.51  1.20  1.43
+    2 F    9     9.85   1.98  0.42  2.47  1.58  3.39
+    3 H    1     0.68   0.50  0.18
+    4 H    1     0.71   0.48  0.23
+    5 H    1     0.71   0.48  0.23
+    6 Cl  17    17.52   2.00  1.96  5.91  1.09  2.95  0.93  2.69
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -1.086846      0.000000     12.848535
+     1   0 1 0     -2.891898      0.000000     20.091494
+     1   0 0 1     -2.588478      0.000000     26.241856
+
+     2   2 0 0    -19.617976      0.000000     19.019224
+     2   1 1 0     -1.131361      0.000000    -15.080011
+     2   1 0 1     -1.096279      0.000000     20.042862
+     2   0 2 0    -49.414516      0.000000    393.739398
+     2   0 1 1     -8.937582      0.000000     61.401706
+     2   0 0 2    -23.039085      0.000000     54.859794
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.430304   1.232249  -0.536495    0.027512   0.116513   0.073817
+   2 F       0.421812   5.546954   1.997034   -0.002141   0.004755  -0.000125
+   3 H       0.175580   2.345732   0.769412   -0.034452  -0.087267  -0.081609
+   4 H       0.540640   1.081256  -2.296288   -0.000746  -0.010094   0.004617
+   5 H      -2.366928   0.694162  -0.639237    0.007456  -0.009439   0.000682
+   6 Cl      0.781457  -2.432102   0.803155    0.002372  -0.014469   0.002617
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     4
- neb: final energy  -595.62936891364802     
- neb: sum0a,sum0b,sum0,sum0_old=  0.12801331235230579       0.12545353480843813       0.12545353480843813       0.12801331235230579                         1 T   1.0000000000000002E-002
- neb: imax,Gmax=                   45  0.15490362949385295     
+ neb: final energy  -595.62947556082270     
+ neb: sum0a,sum0b,sum0,sum0_old=  0.12800254867557009       0.12545837978702759       0.12545837978702759       0.12800254867557009                         1 T   1.0000000000000002E-002
+ neb: imax,Gmax=                   45  0.15528650857279541     
 
  neb: Path Energy #                    2
  neb: ----------------------------
- neb:                     1  -595.76267000745702     
- neb:                     2  -595.68821656742318     
- neb:                     3  -595.60753269543272     
- neb:                     4  -595.62936891364802     
- neb:                     5  -595.64682393904843     
+ neb:                     1  -595.76451116750650     
+ neb:                     2  -595.68892301163282     
+ neb:                     3  -595.60795006639216     
+ neb:                     4  -595.62947556082270     
+ neb:                     5  -595.64853154875811     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.596E+03                                            *                               
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                            *          
+ neb:                                                                                       
+ neb:                                                                                      *
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                 *                                                     
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb: -0.596E+03 *                                                                          
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.300E+01                            0.500E+01
+ neb:                                            Path
 
-
- XYZ FILE for bead_list:bead_list                                         
+ XYZ FILE for bead_list:bead                                              
  ------------------------------------------
                     6
- energy=  -595.76267000745702     
+energy=   -595.764511
 C          -0.129967    1.217025    0.011417
 F          -0.349175    2.621331   -0.010145
 H           0.429645    0.964579    0.895286
@@ -5623,31 +5509,31 @@ H           0.422060    0.933614   -0.867230
 H          -1.081276    0.715716    0.024032
 Cl          0.244232   -1.971061   -0.001723
                     6
- energy=  -595.68821656742318     
-C          -0.162985    1.029614   -0.087588
-F          -0.158214    2.725557    0.345695
-H           0.317791    1.056194    0.733101
-H           0.376680    0.813060   -0.983476
-H          -1.138570    0.599497   -0.096943
-Cl          0.300816   -1.742719    0.140848
+energy=   -595.688923
+C          -0.162984    1.029622   -0.087564
+F          -0.158207    2.725561    0.345693
+H           0.317780    1.056192    0.733083
+H           0.376681    0.813060   -0.983478
+H          -1.138569    0.599499   -0.096944
+Cl          0.300817   -1.742730    0.140848
                     6
- energy=  -595.60753269543272     
-C          -0.195373    0.840318   -0.186082
-F           0.032431    2.830671    0.701190
-H           0.205624    1.148992    0.570630
-H           0.331439    0.692716   -1.099354
-H          -1.195766    0.483469   -0.217642
-Cl          0.357165   -1.514962    0.282897
+energy=   -595.607950
+C          -0.195468    0.840318   -0.186115
+F           0.032433    2.830675    0.701203
+H           0.205588    1.148973    0.570589
+H           0.331440    0.692713   -1.099364
+H          -1.195640    0.483495   -0.217573
+Cl          0.357166   -1.514970    0.282898
                     6
- energy=  -595.62936891364802     
-C          -0.227692    0.652227   -0.283969
-F           0.223218    2.935313    1.056843
-H           0.092903    1.241340    0.407141
-H           0.286087    0.572147   -1.215167
-H          -1.252534    0.367318   -0.338288
-Cl          0.413537   -1.287141    0.425077
+energy=   -595.629476
+C          -0.227707    0.652078   -0.283901
+F           0.223213    2.935320    1.056784
+H           0.092913    1.241307    0.407155
+H           0.286094    0.572176   -1.215143
+H          -1.252524    0.367335   -0.338269
+Cl          0.413529   -1.287012    0.425011
                     6
- energy=  -595.64682393904843     
+energy=   -595.648532
 C          -0.260082    0.465317   -0.381633
 F           0.414123    3.040166    1.412717
 H          -0.019845    1.332382    0.243257
@@ -5662,6 +5548,7 @@ Cl          0.470054   -1.059075    0.567428
      nbeads         =         5
      nhist          =        10
      natoms         =         6
+     system type    =         0
      stepsize       = 0.100E-01
      trust          = 0.100E+00
      kbeads         = 0.100E-02
@@ -5669,38 +5556,66 @@ Cl          0.470054   -1.059075    0.567428
      Grms tolerance = 0.300E-03
      Xmax tolerance = 0.180E-03
      Xrms tolerance = 0.120E-03
+     First Replica  = frozen
+     Last Replica   = frozen
       
 
      Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
      ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb    2    -595.657466    -595.688217    -595.762670    -595.607533  0.15490  0.03734  0.00029  0.00000     11.9
+@neb    2    -595.658217    -595.688923    -595.764511    -595.607950  0.15529  0.03734  0.00029  0.00014     14.6
                                                                 ok  
 
  it,converged=                    2 F
  neb: iteration #                    3
  neb: using fixed point
- neb: |<s|s>|,<g|s>=   7.3799967710540690E-002  0.10330177766747171     
+ neb: |<s|s>|,<g|s>=   7.6388525902319246E-002  0.10766442692175046     
  neb: taking fixed point step, running internal beads
  neb: running bead                     2
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.30834462    1.94670243   -0.16583759     2.000
+     2   -0.29871842    5.14961124    0.65344802     1.720
+     3    0.60096767    1.99514394    1.38595959     1.300
+     4    0.71171049    1.53650653   -1.85911353     1.300
+     5   -2.15209111    1.13289725   -0.18362242     1.300
+     6    0.56873251   -3.29260996    0.26674690     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     19,     0 )       0
+    2 (     23,     0 )       0
+    3 (     11,     0 )       0
+    4 (     14,     0 )       0
+    5 (     14,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      109
+ molecular surface =    107.836 angstrom**2
+ molecular volume  =     66.627 angstrom**3
+ G(cav/disp)       =      1.399 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -5709,31 +5624,6 @@ Cl          0.470054   -1.059075    0.567428
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.30829558    1.94666594   -0.16584605     2.000
-     2   -0.29875252    5.14961295    0.65344326     1.720
-     3    0.60098009    1.99516627    1.38597500     1.300
-     4    0.71171665    1.53650488   -1.85910770     1.300
-     5   -2.15211409    1.13288137   -0.18362105     1.300
-     6    0.56872198   -3.29257998    0.26673749     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   179 )     179
-    2 (     24,   396 )     396
-    3 (      8,   101 )     101
-    4 (      9,   141 )     141
-    5 (     14,   135 )     135
-    6 (     28,   498 )     498
- number of -cosmo- surface points =      102
- molecular surface =     90.664 angstrom**2
- molecular volume  =     56.062 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -5769,7 +5659,7 @@ Cl          0.470054   -1.059075    0.567428
 
 
 
- Forming initial guess at      11.9s
+ Forming initial guess at      14.8s
 
 
  Loading old vectors from job with title :
@@ -5777,7 +5667,7 @@ Cl          0.470054   -1.059075    0.567428
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at      11.9s
+ Starting SCF solution at      14.8s
 
 
 
@@ -5790,276 +5680,259 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 102
-rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 102
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.892D+04 #integrals = 1.690D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6884729826  2.48D-03  5.98D-04     11.8
-                 2     -595.6884744582  6.66D-05  3.15D-05     11.9
-                 3     -595.6884743078  9.30D-06  3.85D-06     12.0
-                 4     -595.6884742084  1.61D-06  6.86D-07     12.0
-                 5     -595.6884743064  9.52D-07  3.13D-07     12.1
+                 1     -595.6891868540  2.51D-03  5.76D-04     14.8
+                 2     -595.6891874060  6.45D-05  3.10D-05     15.0
+                 3     -595.6891874068  9.72D-06  4.83D-06     15.2
+                 4     -595.6891874085  1.59D-06  7.97D-07     15.3
+                 5     -595.6891874255  2.69D-07  1.25D-07     15.4
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6884743064
- (electrostatic) solvation energy =       595.6884743064 (******** kcal/mol)
+                 sol phase energy =      -595.6891874255
+ (electrostatic) solvation energy =       595.6891874255 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.688474306439
-      One-electron energy =   -999.757034187435
-      Two-electron energy =    317.594694405697
- Nuclear repulsion energy =     79.969498069307
-             COSMO energy =      6.504367405993
+         Total SCF energy =   -595.689187425511
+      One-electron energy =   -999.830491280861
+      Two-electron energy =    317.595903789682
+ Nuclear repulsion energy =     79.969361312595
+             COSMO energy =      6.576038753074
 
-        Time for solution =      0.4s
+        Time for solution =      0.7s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9778
-    2  -26.0336
-    3  -11.2310
-    4  -10.3667
-    5   -7.8296
-    6   -7.8294
-    7   -7.8294
-    8   -1.4228
-    9   -0.9672
-   10   -0.9349
-   11   -0.6546
-   12   -0.6087
-   13   -0.5125
-   14   -0.5043
-   15   -0.4864
-   16   -0.3670
-   17   -0.3667
-   18   -0.3613
-   19    0.2027
-   20    0.3121
-   21    0.3581
-   22    0.3869
-   23    0.7377
-   24    0.8478
-   25    0.8596
-   26    0.8982
-   27    0.9272
-   28    0.9438
+    1 -103.9809
+    2  -26.0345
+    3  -11.2319
+    4  -10.3698
+    5   -7.8327
+    6   -7.8325
+    7   -7.8325
+    8   -1.4235
+    9   -0.9691
+   10   -0.9372
+   11   -0.6555
+   12   -0.6094
+   13   -0.5133
+   14   -0.5050
+   15   -0.4873
+   16   -0.3701
+   17   -0.3699
+   18   -0.3643
+   19    0.2017
+   20    0.3114
+   21    0.3575
+   22    0.3860
+   23    0.7349
+   24    0.8456
+   25    0.8568
+   26    0.8954
+   27    0.9257
+   28    0.9428
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.422756D+00
+ Vector    8  Occ=2.000000D+00  E=-1.423479D+00
               MO Center= -1.6D-01,  2.7D+00,  3.3D-01, r^2= 4.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.795994  2 F  s                 10     -0.249643  2 F  s          
-    11      0.237923  2 F  s          
+    15      0.795996  2 F  s                 10     -0.249648  2 F  s          
+    11      0.237951  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-9.672086D-01
-              MO Center=  2.8D-02,  2.5D-02,  3.5D-02, r^2= 2.7D+00
+ Vector    9  Occ=2.000000D+00  E=-9.690729D-01
+              MO Center=  4.1D-02, -6.4D-02,  4.0D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.459206  1 C  s                 30      0.332264  6 Cl s          
-    34      0.321701  6 Cl s                 26     -0.274918  6 Cl s          
-     2      0.179151  1 C  s                  1     -0.164636  1 C  s          
-    15     -0.150062  2 F  s          
+     6      0.446705  1 C  s                 30      0.346790  6 Cl s          
+    34      0.337202  6 Cl s                 26     -0.287289  6 Cl s          
+     2      0.174347  1 C  s                  1     -0.160223  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.348611D-01
-              MO Center=  1.5D-01, -7.4D-01,  8.9D-02, r^2= 2.9D+00
+ Vector   10  Occ=2.000000D+00  E=-9.371553D-01
+              MO Center=  1.4D-01, -6.5D-01,  8.4D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.464956  6 Cl s                 30      0.444096  6 Cl s          
-    26     -0.375421  6 Cl s                  6     -0.364325  1 C  s          
+    34      0.453950  6 Cl s                 30      0.432768  6 Cl s          
+     6     -0.379738  1 C  s                 26     -0.366034  6 Cl s          
 
- Vector   11  Occ=2.000000D+00  E=-6.545688D-01
+ Vector   11  Occ=2.000000D+00  E=-6.554790D-01
               MO Center= -1.3D-01,  1.2D+00,  2.5D-02, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.327984  1 C  pz                19      0.235553  3 H  s          
-     9      0.227495  1 C  pz                 3      0.185683  1 C  px         
+     5      0.327761  1 C  pz                19      0.235667  3 H  s          
+     9      0.226957  1 C  pz                 3      0.186009  1 C  px         
 
- Vector   12  Occ=2.000000D+00  E=-6.086969D-01
+ Vector   12  Occ=2.000000D+00  E=-6.094232D-01
               MO Center= -2.3D-01,  1.1D+00, -1.9D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.316949  1 C  px                 7      0.264689  1 C  px         
-    21      0.208426  4 H  s                 23     -0.204985  5 H  s          
-     5     -0.189853  1 C  pz                16      0.174992  2 F  px         
-    12      0.160962  2 F  px                 9     -0.158335  1 C  pz         
+     3      0.316823  1 C  px                 7      0.264115  1 C  px         
+    21      0.208648  4 H  s                 23     -0.205057  5 H  s          
+     5     -0.190418  1 C  pz                16      0.174436  2 F  px         
+    12      0.160537  2 F  px                 9     -0.158533  1 C  pz         
 
- Vector   13  Occ=2.000000D+00  E=-5.124685D-01
+ Vector   13  Occ=2.000000D+00  E=-5.133251D-01
               MO Center= -1.5D-01,  2.5D+00,  2.9D-01, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.482023  2 F  pz                14      0.411959  2 F  pz         
-    16      0.258488  2 F  px                12      0.221338  2 F  px         
-    17      0.156993  2 F  py                 8     -0.151831  1 C  py         
+    18      0.481062  2 F  pz                14      0.411146  2 F  pz         
+    16      0.259912  2 F  px                12      0.222562  2 F  px         
+    17      0.156930  2 F  py                 8     -0.151945  1 C  py         
 
- Vector   14  Occ=2.000000D+00  E=-5.043458D-01
+ Vector   14  Occ=2.000000D+00  E=-5.050212D-01
               MO Center= -1.8D-01,  2.4D+00,  2.4D-01, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.497902  2 F  px                12      0.425472  2 F  px         
-    18     -0.289776  2 F  pz                14     -0.247574  2 F  pz         
+    16      0.497587  2 F  px                12      0.425360  2 F  px         
+    18     -0.290776  2 F  pz                14     -0.248538  2 F  pz         
 
- Vector   15  Occ=2.000000D+00  E=-4.863647D-01
-              MO Center= -1.1D-01,  2.1D+00,  2.8D-01, r^2= 1.6D+00
+ Vector   15  Occ=2.000000D+00  E=-4.872954D-01
+              MO Center= -1.1D-01,  2.1D+00,  2.8D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.471075  2 F  py                13      0.393830  2 F  py         
-     8     -0.167251  1 C  py                18     -0.168044  2 F  pz         
-    16     -0.165646  2 F  px                 5      0.159196  1 C  pz         
-    19      0.150508  3 H  s          
+    17      0.470709  2 F  py                13      0.393590  2 F  py         
+    18     -0.168899  2 F  pz                 8     -0.167504  1 C  py         
+    16     -0.164592  2 F  px                 5      0.159010  1 C  pz         
+    19      0.150143  3 H  s          
 
- Vector   16  Occ=2.000000D+00  E=-3.670035D-01
+ Vector   16  Occ=2.000000D+00  E=-3.701214D-01
               MO Center=  3.0D-01, -1.7D+00,  1.4D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.550248  6 Cl pz                33      0.523756  6 Cl pz         
-    29     -0.250397  6 Cl pz                35      0.186300  6 Cl px         
-    31      0.177346  6 Cl px         
+    37      0.580757  6 Cl pz                33      0.552868  6 Cl pz         
+    29     -0.264306  6 Cl pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.666609D-01
+ Vector   17  Occ=2.000000D+00  E=-3.698951D-01
               MO Center=  3.0D-01, -1.7D+00,  1.4D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.546654  6 Cl px                31      0.520838  6 Cl px         
-    27     -0.248939  6 Cl px                37     -0.185945  6 Cl pz         
-    33     -0.177110  6 Cl pz         
+    35      0.577412  6 Cl px                31      0.550002  6 Cl px         
+    27     -0.262897  6 Cl px         
 
- Vector   18  Occ=2.000000D+00  E=-3.612738D-01
+ Vector   18  Occ=2.000000D+00  E=-3.642706D-01
               MO Center=  2.8D-01, -1.5D+00,  1.5D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.570834  6 Cl py                32      0.541181  6 Cl py         
-    28     -0.258673  6 Cl py         
+    36      0.570619  6 Cl py                32      0.541065  6 Cl py         
+    28     -0.258599  6 Cl py         
 
- Vector   19  Occ=0.000000D+00  E= 2.026559D-01
+ Vector   19  Occ=0.000000D+00  E= 2.016655D-01
               MO Center= -1.8D-01,  1.4D+00, -4.5D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.682298  1 C  py                 4      0.402646  1 C  py         
-    17      0.404342  2 F  py                15     -0.318424  2 F  s          
-    13      0.255604  2 F  py                20      0.229782  3 H  s          
-     7     -0.201575  1 C  px                 9     -0.189950  1 C  pz         
+     8      0.682566  1 C  py                17      0.404553  2 F  py         
+     4      0.402310  1 C  py                15     -0.318427  2 F  s          
+    13      0.255755  2 F  py                20      0.230469  3 H  s          
+     7     -0.200895  1 C  px                 9     -0.190464  1 C  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.120710D-01
+ Vector   20  Occ=0.000000D+00  E= 3.113554D-01
               MO Center= -2.8D-01,  7.1D-01, -4.0D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.259268  1 C  s                 22     -1.308841  4 H  s          
-    24     -1.278289  5 H  s                 20     -0.721292  3 H  s          
-     8     -0.445605  1 C  py                 9     -0.282520  1 C  pz         
-     1     -0.155545  1 C  s          
+     6      2.261180  1 C  s                 22     -1.301230  4 H  s          
+    24     -1.282866  5 H  s                 20     -0.726124  3 H  s          
+     8     -0.445334  1 C  py                 9     -0.276755  1 C  pz         
+     1     -0.155655  1 C  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.581395D-01
-              MO Center= -3.8D-01,  7.1D-01, -5.1D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.574692D-01
+              MO Center= -3.8D-01,  7.1D-01, -5.2D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.527953  5 H  s                 22      1.510423  4 H  s          
-     7     -1.197569  1 C  px                 9      0.717416  1 C  pz         
-     3     -0.267177  1 C  px                 8     -0.167352  1 C  py         
-     5      0.158879  1 C  pz         
+    24     -1.524297  5 H  s                 22      1.513686  4 H  s          
+     7     -1.198916  1 C  px                 9      0.714530  1 C  pz         
+     3     -0.267620  1 C  px                 8     -0.166200  1 C  py         
+     5      0.158910  1 C  pz         
 
- Vector   22  Occ=0.000000D+00  E= 3.869464D-01
+ Vector   22  Occ=0.000000D+00  E= 3.860206D-01
               MO Center=  2.9D-01,  1.0D+00,  7.0D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.463025  3 H  s                  9     -1.393961  1 C  pz         
-     6     -0.941461  1 C  s                  7     -0.795179  1 C  px         
-    24     -0.666174  5 H  s                 22     -0.620704  4 H  s          
-     8     -0.339247  1 C  py                 5     -0.213798  1 C  pz         
+    20      2.461034  3 H  s                  9     -1.395354  1 C  pz         
+     6     -0.936584  1 C  s                  7     -0.792116  1 C  px         
+    24     -0.665008  5 H  s                 22     -0.626787  4 H  s          
+     8     -0.339519  1 C  py                 5     -0.214775  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.376831D-01
+ Vector   23  Occ=0.000000D+00  E= 7.349321D-01
               MO Center=  3.1D-01, -1.7D+00,  1.5D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.751821  6 Cl s                 34     -1.603678  6 Cl s          
-    26     -0.420766  6 Cl s                  6     -0.367704  1 C  s          
-     4     -0.227406  1 C  py                36      0.194445  6 Cl py         
-    32     -0.193040  6 Cl py                20      0.156335  3 H  s          
+    30      1.752840  6 Cl s                 34     -1.604905  6 Cl s          
+    26     -0.420937  6 Cl s                  6     -0.370612  1 C  s          
+     4     -0.227551  1 C  py                36      0.190047  6 Cl py         
+    32     -0.188213  6 Cl py                20      0.158365  3 H  s          
 
- Vector   24  Occ=0.000000D+00  E= 8.478280D-01
-              MO Center=  5.9D-02, -7.1D-01, -4.1D-02, r^2= 3.6D+00
+ Vector   24  Occ=0.000000D+00  E= 8.456047D-01
+              MO Center=  6.6D-02, -7.5D-01, -3.5D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.963780  1 C  pz                33     -0.882861  6 Cl pz         
-    37      0.797546  6 Cl pz                 7      0.467579  1 C  px         
-    20     -0.413920  3 H  s                 19     -0.381690  3 H  s          
-    31     -0.363166  6 Cl px                 5     -0.348940  1 C  pz         
-    35      0.328661  6 Cl px                29      0.258059  6 Cl pz         
+     9      0.950980  1 C  pz                33     -0.896545  6 Cl pz         
+    37      0.810869  6 Cl pz                 7      0.453721  1 C  px         
+    20     -0.411770  3 H  s                 19     -0.375782  3 H  s          
+    31     -0.356847  6 Cl px                 5     -0.341829  1 C  pz         
+    35      0.323280  6 Cl px                29      0.261980  6 Cl pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.595902D-01
+ Vector   25  Occ=0.000000D+00  E= 8.568133D-01
               MO Center=  2.3D-01, -1.1D+00,  1.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.981001  6 Cl px                35     -0.897805  6 Cl px         
-     7     -0.646826  1 C  px                33     -0.468414  6 Cl pz         
-    37      0.428748  6 Cl pz                27     -0.285766  6 Cl px         
-    23     -0.283747  5 H  s                 21      0.260959  4 H  s          
-     3      0.251603  1 C  px                 9      0.252100  1 C  pz         
+    31      0.991817  6 Cl px                35     -0.908285  6 Cl px         
+     7     -0.638160  1 C  px                33     -0.461669  6 Cl pz         
+    37      0.422889  6 Cl pz                27     -0.288873  6 Cl px         
+    23     -0.279720  5 H  s                 21      0.253756  4 H  s          
+     3      0.245275  1 C  px                 9      0.236505  1 C  pz         
 
- Vector   26  Occ=0.000000D+00  E= 8.982047D-01
+ Vector   26  Occ=0.000000D+00  E= 8.954452D-01
               MO Center=  2.2D-01, -1.2D+00,  1.1D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.034298  6 Cl py                36     -0.932605  6 Cl py         
-     6     -0.354060  1 C  s                  4     -0.347276  1 C  py         
-    31     -0.320565  6 Cl px                28     -0.301401  6 Cl py         
-    33     -0.296994  6 Cl pz                35      0.297310  6 Cl px         
-    37      0.279651  6 Cl pz                 8      0.196461  1 C  py         
+    32      1.038781  6 Cl py                36     -0.937800  6 Cl py         
+     6     -0.354193  1 C  s                  4     -0.345301  1 C  py         
+    31     -0.316753  6 Cl px                28     -0.302628  6 Cl py         
+    33     -0.293394  6 Cl pz                35      0.293834  6 Cl px         
+    37      0.276243  6 Cl pz                 8      0.194323  1 C  py         
 
- Vector   27  Occ=0.000000D+00  E= 9.271807D-01
-              MO Center= -4.8D-02, -2.8D-02, -1.3D-01, r^2= 4.0D+00
+ Vector   27  Occ=0.000000D+00  E= 9.257195D-01
+              MO Center= -5.6D-02,  1.1D-02, -1.4D-01, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.071356  1 C  pz                 7      0.682640  1 C  px         
-    33      0.594694  6 Cl pz                37     -0.591435  6 Cl pz         
-     5     -0.504763  1 C  pz                32      0.384292  6 Cl py         
-    19     -0.377232  3 H  s                 36     -0.375312  6 Cl py         
-     3     -0.338038  1 C  px                31      0.330405  6 Cl px         
+     9      1.085966  1 C  pz                 7      0.689403  1 C  px         
+    33      0.585609  6 Cl pz                37     -0.583341  6 Cl pz         
+     5     -0.510349  1 C  pz                19     -0.384218  3 H  s          
+    32      0.374361  6 Cl py                36     -0.366771  6 Cl py         
+     3     -0.340812  1 C  px                31      0.324858  6 Cl px         
 
- Vector   28  Occ=0.000000D+00  E= 9.437986D-01
-              MO Center= -3.6D-02,  5.0D-01,  5.8D-02, r^2= 3.5D+00
+ Vector   28  Occ=0.000000D+00  E= 9.428498D-01
+              MO Center= -3.9D-02,  5.3D-01,  5.7D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.040379  1 C  px                 9     -0.686255  1 C  pz         
-     3     -0.575398  1 C  px                35     -0.495667  6 Cl px         
-    31      0.486749  6 Cl px                21     -0.445712  4 H  s          
-    23      0.417011  5 H  s                  5      0.374401  1 C  pz         
-    37      0.333099  6 Cl pz                33     -0.328370  6 Cl pz         
+     7      1.048261  1 C  px                 9     -0.689146  1 C  pz         
+     3     -0.578305  1 C  px                35     -0.485719  6 Cl px         
+    31      0.475816  6 Cl px                21     -0.449012  4 H  s          
+    23      0.420674  5 H  s                  5      0.375490  1 C  pz         
+    37      0.325470  6 Cl pz                33     -0.320132  6 Cl pz         
 
 
  center of mass
  --------------
- x =   0.14010870 y =   0.15592987 z =   0.27670146
+ x =   0.14011497 y =   0.15592048 z =   0.27670868
 
  moments of inertia (a.u.)
  ------------------
-         945.492027061008         103.565285139326           0.560951560623
-         103.565285139326          29.435958929457         -26.065204833988
-           0.560951560623         -26.065204833988         952.725536727422
+         945.500416925755         103.565059604523           0.560413502719
+         103.565059604523          29.436072531870         -26.064433880285
+           0.560413502719         -26.064433880285         952.734112836172
 
   Mulliken analysis of the total density
   --------------------------------------
@@ -6080,19 +5953,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.543850      0.000000      4.290310
-     1   0 1 0      1.437660      0.000000      6.717205
-     1   0 0 1     -0.683278      0.000000      8.763697
+     1   1 0 0     -0.543807      0.000000      4.290506
+     1   0 1 0      1.441638      0.000000      6.716894
+     1   0 0 1     -0.683871      0.000000      8.763928
 
-     2   2 0 0    -20.138811      0.000000     12.371427
-     2   1 1 0      2.620051      0.000000    -49.426073
-     2   1 0 1     -0.040775      0.000000      1.033667
-     2   0 2 0    -43.077311      0.000000    453.327038
-     2   0 1 1     -0.741259      0.000000     13.118112
-     2   0 0 2    -20.024621      0.000000     10.628378
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -20.139615      0.000000     12.371506
+     2   1 1 0      2.615899      0.000000    -49.426062
+     2   1 0 1     -0.041624      0.000000      1.034006
+     2   0 2 0    -43.048005      0.000000    453.331039
+     2   0 1 1     -0.740447      0.000000     13.117645
+     2   0 0 2    -20.023651      0.000000     10.628482
 
                               NWChem Gradients Module
                               -----------------------
@@ -6109,42 +5979,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.308296   1.946666  -0.165846    0.045327  -0.065159   0.064402
-   2 F      -0.298753   5.149613   0.653443    0.017098   0.050499   0.041497
-   3 H       0.600980   1.995166   1.385975   -0.066127   0.037415  -0.103948
-   4 H       0.711717   1.536505  -1.859108   -0.003395  -0.016484   0.002212
-   5 H      -2.152114   1.132881  -0.183621    0.008135  -0.014295  -0.004341
-   6 Cl      0.568722  -3.292580   0.266737   -0.001038   0.008025   0.000178
+   1 C      -0.308345   1.946702  -0.165838    0.046250  -0.065534   0.064270
+   2 F      -0.298718   5.149611   0.653448    0.016569   0.050108   0.041545
+   3 H       0.600968   1.995144   1.385960   -0.066087   0.037444  -0.103961
+   4 H       0.711710   1.536507  -1.859114   -0.003438  -0.016427   0.002200
+   5 H      -2.152091   1.132897  -0.183622    0.007803  -0.014470  -0.004332
+   6 Cl      0.568733  -3.292610   0.266747   -0.001097   0.008879   0.000278
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     2
- neb: final energy  -595.68847430643905     
+ neb: final energy  -595.68918742551057     
  neb: running bead                     3
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.36947254    1.58670674   -0.35221035     2.000
+     2    0.06118424    5.34906137    1.32487357     1.720
+     3    0.38914287    2.17178815    1.07952954     1.300
+     4    0.62645753    1.30941886   -2.07800381     1.300
+     5   -2.26002489    0.91397394   -0.41125621     1.300
+     6    0.67496930   -2.86269762    0.53464822     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     19,     0 )       0
+    2 (     25,     0 )       0
+    3 (      8,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     27,     0 )       0
+ number of -cosmo- surface points =      108
+ molecular surface =    108.730 angstrom**2
+ molecular volume  =     67.441 angstrom**3
+ G(cav/disp)       =      1.404 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -6153,31 +6049,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.36927622    1.58667378   -0.35207278     2.000
-     2    0.06118324    5.34905117    1.32483337     1.720
-     3    0.38926603    2.17185949    1.07967444     1.300
-     4    0.62647750    1.30941709   -2.07798107     1.300
-     5   -2.26036325    0.91391860   -0.41152244     1.300
-     6    0.67496921   -2.86266870    0.53464945     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   192 )     192
-    2 (     26,   438 )     438
-    3 (      8,    45 )      45
-    4 (     11,   146 )     146
-    5 (     14,   141 )     141
-    6 (     28,   480 )     480
- number of -cosmo- surface points =      109
- molecular surface =     91.147 angstrom**2
- molecular volume  =     56.479 angstrom**3
- G(cav/disp)       =      1.316 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -6213,7 +6084,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at      12.8s
+ Forming initial guess at      15.6s
 
 
  Loading old vectors from job with title :
@@ -6221,7 +6092,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at      12.8s
+ Starting SCF solution at      15.6s
 
 
 
@@ -6235,277 +6106,265 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.898D+04 #integrals = 1.759D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6080309936  3.09D-03  8.82D-04     12.7
-                 2     -595.6080325284  9.72D-05  7.40D-05     12.7
-                 3     -595.6080324662  1.64D-05  1.20D-05     12.8
-                 4     -595.6080325154  2.85D-06  1.39D-06     12.9
-                 5     -595.6080325011  6.58D-07  2.79D-07     13.0
+                 1     -595.6084393342  3.03D-03  8.52D-04     15.7
+                 2     -595.6084401018  9.58D-05  7.32D-05     15.9
+                 3     -595.6084401028  1.72D-05  1.29D-05     16.1
+                 4     -595.6084401114  3.17D-06  2.30D-06     16.3
+                 5     -595.6084401059  5.76D-07  4.26D-07     16.4
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6080325011
- (electrostatic) solvation energy =       595.6080325011 (******** kcal/mol)
+                 sol phase energy =      -595.6084401059
+ (electrostatic) solvation energy =       595.6084401059 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.608032501118
-      One-electron energy =  -1000.647432081908
-      Two-electron energy =    318.287531935109
- Nuclear repulsion energy =     80.297008801052
-             COSMO energy =      6.454858844629
+         Total SCF energy =   -595.608440105928
+      One-electron energy =  -1000.700624765110
+      Two-electron energy =    318.288522280379
+ Nuclear repulsion energy =     80.297109806515
+             COSMO energy =      6.506552572287
 
-        Time for solution =      0.4s
+        Time for solution =      0.8s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0095
-    2  -25.8861
-    3  -11.2495
-    4  -10.3987
-    5   -7.8618
-    6   -7.8608
-    7   -7.8608
-    8   -1.2999
-    9   -1.0072
-   10   -0.9453
-   11   -0.6781
-   12   -0.6205
-   13   -0.4199
-   14   -0.4048
-   15   -0.4007
-   16   -0.3896
-   17   -0.3891
-   18   -0.3540
-   19    0.1081
-   20    0.3039
-   21    0.3450
-   22    0.4392
-   23    0.7365
-   24    0.8201
-   25    0.8352
-   26    0.9169
-   27    0.9294
-   28    0.9323
+    1 -104.0113
+    2  -25.8869
+    3  -11.2506
+    4  -10.4005
+    5   -7.8637
+    6   -7.8626
+    7   -7.8626
+    8   -1.3007
+    9   -1.0088
+   10   -0.9467
+   11   -0.6792
+   12   -0.6216
+   13   -0.4212
+   14   -0.4058
+   15   -0.4016
+   16   -0.3915
+   17   -0.3912
+   18   -0.3553
+   19    0.1073
+   20    0.3031
+   21    0.3442
+   22    0.4381
+   23    0.7348
+   24    0.8185
+   25    0.8335
+   26    0.9152
+   27    0.9284
+   28    0.9309
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.299914D+00
+ Vector    8  Occ=2.000000D+00  E=-1.300748D+00
               MO Center=  3.1D-02,  2.8D+00,  6.9D-01, r^2= 4.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.816591  2 F  s                 10     -0.251619  2 F  s          
-    11      0.232172  2 F  s          
+    15      0.816633  2 F  s                 10     -0.251627  2 F  s          
+    11      0.232171  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.007235D+00
-              MO Center=  7.4D-02, -2.6D-01,  5.2D-02, r^2= 2.2D+00
+ Vector    9  Occ=2.000000D+00  E=-1.008785D+00
+              MO Center=  7.7D-02, -2.8D-01,  5.4D-02, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.429862  1 C  s                 30      0.386862  6 Cl s          
-    34      0.350640  6 Cl s                 26     -0.314965  6 Cl s          
-     2      0.168494  1 C  s                  1     -0.153487  1 C  s          
+     6      0.426614  1 C  s                 30      0.389541  6 Cl s          
+    34      0.353714  6 Cl s                 26     -0.317304  6 Cl s          
+     2      0.167338  1 C  s                  1     -0.152401  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.452691D-01
-              MO Center=  1.1D-01, -3.9D-01,  9.2D-02, r^2= 2.6D+00
+ Vector   10  Occ=2.000000D+00  E=-9.467251D-01
+              MO Center=  1.1D-01, -3.7D-01,  8.9D-02, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34     -0.434292  6 Cl s                  6      0.426085  1 C  s          
-    30     -0.407687  6 Cl s                 26      0.344453  6 Cl s          
-     2      0.172408  1 C  s                  1     -0.152009  1 C  s          
+    34     -0.432038  6 Cl s                  6      0.429127  1 C  s          
+    30     -0.404932  6 Cl s                 26      0.342270  6 Cl s          
+     2      0.173638  1 C  s                  1     -0.153100  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.780669D-01
-              MO Center= -1.6D-01,  9.2D-01, -8.9D-02, r^2= 1.2D+00
+ Vector   11  Occ=2.000000D+00  E=-6.792323D-01
+              MO Center= -1.6D-01,  9.2D-01, -8.6D-02, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.355936  1 C  pz                19      0.258313  3 H  s          
-     9      0.246577  1 C  pz                 3      0.193515  1 C  px         
+     5      0.355234  1 C  pz                19      0.258400  3 H  s          
+     9      0.246520  1 C  pz                 3      0.194705  1 C  px         
 
- Vector   12  Occ=2.000000D+00  E=-6.204862D-01
-              MO Center= -2.9D-01,  7.2D-01, -3.8D-01, r^2= 1.2D+00
+ Vector   12  Occ=2.000000D+00  E=-6.216231D-01
+              MO Center= -2.8D-01,  7.2D-01, -3.9D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.352561  1 C  px                 7      0.259127  1 C  px         
-    21      0.233099  4 H  s                 23     -0.229104  5 H  s          
-     5     -0.209787  1 C  pz                22      0.165303  4 H  s          
-    24     -0.161117  5 H  s                  9     -0.154115  1 C  pz         
+     3      0.351869  1 C  px                 7      0.257494  1 C  px         
+    21      0.233843  4 H  s                 23     -0.228807  5 H  s          
+     5     -0.211191  1 C  pz                22      0.165123  4 H  s          
+    24     -0.162107  5 H  s                  9     -0.155392  1 C  pz         
 
- Vector   13  Occ=2.000000D+00  E=-4.198505D-01
-              MO Center=  1.7D-01,  1.4D-01,  3.3D-01, r^2= 4.9D+00
+ Vector   13  Occ=2.000000D+00  E=-4.211598D-01
+              MO Center=  1.8D-01,  1.1D-01,  3.3D-01, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.403918  6 Cl py                36      0.382308  6 Cl py         
-    17      0.237586  2 F  py                18      0.211138  2 F  pz         
-     8     -0.198290  1 C  py                13      0.195962  2 F  py         
-    28     -0.192160  6 Cl py                14      0.172862  2 F  pz         
+    32      0.406644  6 Cl py                36      0.385525  6 Cl py         
+    17      0.236758  2 F  py                18      0.205135  2 F  pz         
+     8     -0.196337  1 C  py                13      0.195363  2 F  py         
+    28     -0.193467  6 Cl py                14      0.168113  2 F  pz         
 
- Vector   14  Occ=2.000000D+00  E=-4.048061D-01
-              MO Center=  3.5D-02,  2.7D+00,  6.9D-01, r^2= 7.8D-01
+ Vector   14  Occ=2.000000D+00  E=-4.057919D-01
+              MO Center=  3.6D-02,  2.7D+00,  6.9D-01, r^2= 8.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.538667  2 F  px                12      0.438387  2 F  px         
-    18     -0.315888  2 F  pz                14     -0.257054  2 F  pz         
+    16      0.542300  2 F  px                12      0.441215  2 F  px         
+    18     -0.309473  2 F  pz                14     -0.251882  2 F  pz         
 
- Vector   15  Occ=2.000000D+00  E=-4.006961D-01
-              MO Center=  5.7D-02,  2.4D+00,  6.6D-01, r^2= 2.0D+00
+ Vector   15  Occ=2.000000D+00  E=-4.016128D-01
+              MO Center=  6.1D-02,  2.4D+00,  6.5D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.414298  2 F  pz                14      0.337520  2 F  pz         
-    17     -0.315141  2 F  py                16      0.289115  2 F  px         
-    13     -0.262969  2 F  py                20      0.249619  3 H  s          
-    12      0.236487  2 F  px                 6     -0.223125  1 C  s          
+    18      0.417105  2 F  pz                14      0.339898  2 F  pz         
+    17     -0.313842  2 F  py                16      0.279543  2 F  px         
+    13     -0.261754  2 F  py                20      0.248558  3 H  s          
+    12      0.228664  2 F  px                 6     -0.222877  1 C  s          
 
- Vector   16  Occ=2.000000D+00  E=-3.896369D-01
-              MO Center=  3.4D-01, -1.2D+00,  3.1D-01, r^2= 2.3D+00
+ Vector   16  Occ=2.000000D+00  E=-3.914634D-01
+              MO Center=  3.3D-01, -1.2D+00,  3.1D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.487021  6 Cl pz                33      0.482544  6 Cl pz         
-    35      0.252800  6 Cl px                31      0.249908  6 Cl px         
-    29     -0.228671  6 Cl pz         
+    37      0.520561  6 Cl pz                33      0.515592  6 Cl pz         
+    29     -0.244339  6 Cl pz                35      0.168290  6 Cl px         
+    31      0.165866  6 Cl px         
 
- Vector   17  Occ=2.000000D+00  E=-3.891179D-01
-              MO Center=  3.5D-01, -1.4D+00,  2.8D-01, r^2= 1.6D+00
+ Vector   17  Occ=2.000000D+00  E=-3.911660D-01
+              MO Center=  3.4D-01, -1.4D+00,  2.8D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.495167  6 Cl px                31      0.492030  6 Cl px         
-    37     -0.265624  6 Cl pz                33     -0.263897  6 Cl pz         
-    27     -0.232984  6 Cl px         
+    35      0.528948  6 Cl px                31      0.524974  6 Cl px         
+    27     -0.248648  6 Cl px                37     -0.183555  6 Cl pz         
+    33     -0.182350  6 Cl pz         
 
- Vector   18  Occ=2.000000D+00  E=-3.540375D-01
-              MO Center=  1.5D-01,  1.2D+00,  5.4D-01, r^2= 5.2D+00
+ Vector   18  Occ=2.000000D+00  E=-3.552615D-01
+              MO Center=  1.5D-01,  1.2D+00,  5.4D-01, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.438502  2 F  py                36     -0.377082  6 Cl py         
-    13      0.352650  2 F  py                32     -0.335088  6 Cl py         
-    18      0.230402  2 F  pz                14      0.181739  2 F  pz         
-    28      0.160694  6 Cl py         
+    17      0.440168  2 F  py                36     -0.374435  6 Cl py         
+    13      0.354028  2 F  py                32     -0.332514  6 Cl py         
+    18      0.232284  2 F  pz                14      0.183406  2 F  pz         
+    28      0.159440  6 Cl py         
 
- Vector   19  Occ=0.000000D+00  E= 1.080507D-01
+ Vector   19  Occ=0.000000D+00  E= 1.072846D-01
               MO Center= -1.5D-01,  8.2D-01, -1.0D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.679342  1 C  py                 4      0.421706  1 C  py         
-    36      0.296533  6 Cl py                32      0.193966  6 Cl py         
-    17      0.183558  2 F  py                 7     -0.178274  1 C  px         
-     9     -0.153975  1 C  pz         
+     8      0.679350  1 C  py                 4      0.422075  1 C  py         
+    36      0.295610  6 Cl py                32      0.193783  6 Cl py         
+    17      0.183510  2 F  py                 7     -0.178751  1 C  px         
+     9     -0.152775  1 C  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.039381D-01
-              MO Center= -4.0D-01,  5.6D-01, -6.8D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 3.030969D-01
+              MO Center= -4.2D-01,  5.6D-01, -6.7D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.095825  1 C  s                 22     -1.403227  4 H  s          
-    24     -1.349224  5 H  s                  9     -0.539715  1 C  pz         
-     8     -0.345873  1 C  py                20     -0.279553  3 H  s          
-     7     -0.233575  1 C  px         
+     6      2.097467  1 C  s                 22     -1.386813  4 H  s          
+    24     -1.365052  5 H  s                  9     -0.531223  1 C  pz         
+     8     -0.346655  1 C  py                20     -0.281599  3 H  s          
+     7     -0.245322  1 C  px         
 
- Vector   21  Occ=0.000000D+00  E= 3.450372D-01
-              MO Center= -4.5D-01,  5.9D-01, -6.3D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.441852D-01
+              MO Center= -4.4D-01,  5.9D-01, -6.4D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.549011  5 H  s                 22      1.498142  4 H  s          
-     7     -1.213656  1 C  px                 9      0.698446  1 C  pz         
-     3     -0.264701  1 C  px                 8     -0.168722  1 C  py         
-     5      0.152470  1 C  pz         
+    24     -1.535141  5 H  s                 22      1.512556  4 H  s          
+     7     -1.210796  1 C  px                 9      0.704243  1 C  pz         
+     3     -0.264590  1 C  px                 8     -0.165175  1 C  py         
+     5      0.153848  1 C  pz         
 
- Vector   22  Occ=0.000000D+00  E= 4.391871D-01
+ Vector   22  Occ=0.000000D+00  E= 4.380786D-01
               MO Center=  2.9D-01,  1.1D+00,  7.2D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.926906  3 H  s                  6     -1.505948  1 C  s          
-     9     -1.449227  1 C  pz                 7     -0.779831  1 C  px         
-     8     -0.594755  1 C  py                24     -0.503650  5 H  s          
-    22     -0.467258  4 H  s                 15     -0.233499  2 F  s          
-    17      0.193401  2 F  py                 5     -0.174591  1 C  pz         
+    20      2.926962  3 H  s                  6     -1.504740  1 C  s          
+     9     -1.449956  1 C  pz                 7     -0.779982  1 C  px         
+     8     -0.595073  1 C  py                24     -0.504472  5 H  s          
+    22     -0.467888  4 H  s                 15     -0.233428  2 F  s          
+    17      0.193414  2 F  py                 5     -0.174174  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.364828D-01
+ Vector   23  Occ=0.000000D+00  E= 7.347993D-01
               MO Center=  4.3D-01, -1.7D+00,  3.6D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.735884  6 Cl s                 34     -1.607818  6 Cl s          
-    26     -0.411634  6 Cl s                  6     -0.338097  1 C  s          
-    32     -0.321241  6 Cl py                36      0.292986  6 Cl py         
-    20      0.181717  3 H  s          
+    30      1.737291  6 Cl s                 34     -1.609338  6 Cl s          
+    26     -0.411922  6 Cl s                  6     -0.338394  1 C  s          
+    32     -0.320529  6 Cl py                36      0.292062  6 Cl py         
+    20      0.180951  3 H  s          
 
- Vector   24  Occ=0.000000D+00  E= 8.201279D-01
-              MO Center=  8.8D-02, -6.2D-01,  2.5D-02, r^2= 3.1D+00
+ Vector   24  Occ=0.000000D+00  E= 8.184667D-01
+              MO Center=  8.9D-02, -6.3D-01,  2.9D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.954018  1 C  pz                33     -0.812431  6 Cl pz         
-    37      0.707132  6 Cl pz                20     -0.451225  3 H  s          
-     7      0.448578  1 C  px                19     -0.399461  3 H  s          
-     8      0.390322  1 C  py                32     -0.387850  6 Cl py         
-     5     -0.348470  1 C  pz                36      0.345090  6 Cl py         
+     9      0.953812  1 C  pz                33     -0.820350  6 Cl pz         
+    37      0.714559  6 Cl pz                20     -0.449241  3 H  s          
+     7      0.440253  1 C  px                19     -0.397279  3 H  s          
+     8      0.387169  1 C  py                32     -0.381958  6 Cl py         
+     5     -0.348780  1 C  pz                36      0.339656  6 Cl py         
 
- Vector   25  Occ=0.000000D+00  E= 8.352225D-01
-              MO Center=  2.4D-01, -8.2D-01,  1.9D-01, r^2= 3.0D+00
+ Vector   25  Occ=0.000000D+00  E= 8.334525D-01
+              MO Center=  2.4D-01, -8.4D-01,  1.9D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.927292  6 Cl px                35     -0.830322  6 Cl px         
-     7     -0.672080  1 C  px                33     -0.465750  6 Cl pz         
-    37      0.418751  6 Cl pz                 3      0.302678  1 C  px         
-     9      0.296778  1 C  pz                23     -0.295164  5 H  s          
-    21      0.284677  4 H  s                 27     -0.270797  6 Cl px         
+    31      0.935451  6 Cl px                35     -0.838278  6 Cl px         
+     7     -0.669365  1 C  px                33     -0.459467  6 Cl pz         
+    37      0.413494  6 Cl pz                 3      0.299643  1 C  px         
+    23     -0.294279  5 H  s                  9      0.284151  1 C  pz         
+    21      0.279662  4 H  s                 27     -0.273143  6 Cl px         
 
- Vector   26  Occ=0.000000D+00  E= 9.168672D-01
-              MO Center=  1.8D-01, -6.9D-01,  1.1D-01, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 9.152449D-01
+              MO Center=  1.8D-01, -7.0D-01,  1.1D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.700968  1 C  pz                37     -0.702840  6 Cl pz         
-    33      0.675740  6 Cl pz                36      0.589643  6 Cl py         
-    32     -0.577221  6 Cl py                35     -0.535660  6 Cl px         
-    31      0.515066  6 Cl px                 8      0.487750  1 C  py         
-     7      0.430892  1 C  px                19     -0.410598  3 H  s          
+    37     -0.701348  6 Cl pz                 9      0.695484  1 C  pz         
+    33      0.673845  6 Cl pz                36      0.617040  6 Cl py         
+    32     -0.602641  6 Cl py                35     -0.521623  6 Cl px         
+    31      0.501526  6 Cl px                 8      0.488003  1 C  py         
+    19     -0.408411  3 H  s                  7      0.404389  1 C  px         
 
- Vector   27  Occ=0.000000D+00  E= 9.293886D-01
-              MO Center= -9.5D-03,  2.2D-01,  5.0D-02, r^2= 3.5D+00
+ Vector   27  Occ=0.000000D+00  E= 9.284162D-01
+              MO Center= -4.1D-03,  2.3D-01,  4.0D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.101376  1 C  px                 3     -0.590423  1 C  px         
-    35     -0.592792  6 Cl px                 9     -0.545037  1 C  pz         
-    31      0.543435  6 Cl px                23      0.444176  5 H  s          
-    37      0.375398  6 Cl pz                21     -0.358904  4 H  s          
-    33     -0.348341  6 Cl pz                 5      0.306952  1 C  pz         
+     7      1.132436  1 C  px                 3     -0.604270  1 C  px         
+    35     -0.595312  6 Cl px                31      0.545206  6 Cl px         
+     9     -0.489209  1 C  pz                23      0.458047  5 H  s          
+    21     -0.345307  4 H  s                 37      0.344746  6 Cl pz         
+    33     -0.319046  6 Cl pz                 5      0.281551  1 C  pz         
 
- Vector   28  Occ=0.000000D+00  E= 9.323166D-01
-              MO Center=  1.2D-02, -4.0D-01, -6.2D-02, r^2= 3.5D+00
+ Vector   28  Occ=0.000000D+00  E= 9.308791D-01
+              MO Center=  5.0D-03, -3.8D-01, -6.0D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.990599  1 C  pz                36     -0.981140  6 Cl py         
-    32      0.889288  6 Cl py                34     -0.489380  6 Cl s          
-     5     -0.444792  1 C  pz                30      0.434808  6 Cl s          
-     7      0.426506  1 C  px                21      0.372029  4 H  s          
-    37     -0.304649  6 Cl pz                23      0.281818  5 H  s          
+     9      1.026207  1 C  pz                36     -0.960418  6 Cl py         
+    32      0.869973  6 Cl py                34     -0.478299  6 Cl s          
+     5     -0.463709  1 C  pz                30      0.424774  6 Cl s          
+     7      0.384552  1 C  px                21      0.385147  4 H  s          
+    37     -0.333467  6 Cl pz                33      0.308724  6 Cl pz         
 
 
  center of mass
  --------------
- x =   0.27655322 y =   0.36220600 z =   0.55398832
+ x =   0.27652225 y =   0.36219967 z =   0.55397629
 
  moments of inertia (a.u.)
  ------------------
-         887.989851368738          75.694590673242          -5.198549410849
-          75.694590673242          47.412490501904         -59.808361265258
-          -5.198549410849         -59.808361265258         876.696721474606
+         888.002700612637          75.698295381607          -5.200536863768
+          75.698295381607          47.417375968458         -59.809862699732
+          -5.200536863768         -59.809862699732         876.707216252134
 
   Mulliken analysis of the total density
   --------------------------------------
@@ -6526,19 +6385,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.877516      0.000000      8.564849
-     1   0 1 0     -0.746994      0.000000     13.391330
-     1   0 0 1     -1.745311      0.000000     17.490275
+     1   1 0 0     -0.873956      0.000000      8.563877
+     1   0 1 0     -0.738500      0.000000     13.391114
+     1   0 0 1     -1.747071      0.000000     17.489889
 
-     2   2 0 0    -19.688683      0.000000     14.250043
-     2   1 1 0      1.232000      0.000000    -33.817736
-     2   1 0 1     -0.364494      0.000000      7.693076
-     2   0 2 0    -47.230221      0.000000    419.195957
-     2   0 1 1     -4.268302      0.000000     33.656613
-     2   0 0 2    -20.925305      0.000000     27.052886
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -19.695555      0.000000     14.249266
+     2   1 1 0      1.234539      0.000000    -33.820097
+     2   1 0 1     -0.366645      0.000000      7.692913
+     2   0 2 0    -47.228561      0.000000    419.200178
+     2   0 1 1     -4.277040      0.000000     33.656882
+     2   0 0 2    -20.923231      0.000000     27.053966
 
                               NWChem Gradients Module
                               -----------------------
@@ -6555,42 +6411,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.369276   1.586674  -0.352073    0.066621   0.080200   0.136224
-   2 F       0.061183   5.349051   1.324833    0.009072   0.009857   0.018349
-   3 H       0.389266   2.171859   1.079674   -0.084154  -0.053181  -0.157791
-   4 H       0.626478   1.309417  -2.077981   -0.003240  -0.018527   0.005210
-   5 H      -2.260363   0.913919  -0.411522    0.011640  -0.016876  -0.002623
-   6 Cl      0.674969  -2.862669   0.534649    0.000061  -0.001473   0.000630
+   1 C      -0.369473   1.586707  -0.352210    0.067685   0.079231   0.138063
+   2 F       0.061184   5.349061   1.324874    0.008941   0.009109   0.017334
+   3 H       0.389143   2.171788   1.079530   -0.084402  -0.052882  -0.158169
+   4 H       0.626458   1.309419  -2.078004   -0.003388  -0.018467   0.005174
+   5 H      -2.260025   0.913974  -0.411256    0.011373  -0.016848  -0.002895
+   6 Cl      0.674969  -2.862698   0.534648   -0.000209  -0.000143   0.000494
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     3
- neb: final energy  -595.60803250111837     
+ neb: final energy  -595.60844010592791     
  neb: running bead                     4
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.43003461    1.23081698   -0.53635075     2.000
+     2    0.42169263    5.54668517    1.99668311     1.720
+     3    0.17582167    2.34668481    0.77010374     1.300
+     4    0.54075396    1.08156589   -2.29654478     1.300
+     5   -2.36729745    0.69440916   -0.63922777     1.300
+     6    0.78132030   -2.43191058    0.80291740     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     20,     0 )       0
+    2 (     29,     0 )       0
+    3 (      7,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      111
+ molecular surface =    104.551 angstrom**2
+ molecular volume  =     64.723 angstrom**3
+ G(cav/disp)       =      1.383 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -6599,31 +6481,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.43007923    1.23165119   -0.53673943     2.000
-     2    0.42178205    5.54669103    1.99705333     1.720
-     3    0.17576738    2.34686585    0.77002845     1.300
-     4    0.54073443    1.08140802   -2.29670511     1.300
-     5   -2.36732232    0.69431916   -0.63934922     1.300
-     6    0.78137421   -2.43268382    0.80329294     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     23,   196 )     196
-    2 (     28,   475 )     475
-    3 (      3,     7 )       7
-    4 (     13,   154 )     154
-    5 (     14,   150 )     150
-    6 (     27,   459 )     459
- number of -cosmo- surface points =      108
- molecular surface =     91.180 angstrom**2
- molecular volume  =     56.435 angstrom**3
- G(cav/disp)       =      1.316 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -6659,7 +6516,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at      13.7s
+ Forming initial guess at      16.6s
 
 
  Loading old vectors from job with title :
@@ -6667,7 +6524,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at      13.7s
+ Starting SCF solution at      16.6s
 
 
 
@@ -6680,279 +6537,267 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 109 long, buffer is 108
-rtdb_seq_get: "cosmo:qrawe" is 109 long, buffer is 108
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.853D+04 #integrals = 1.752D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6296353342  2.31D-03  9.14D-04     13.6
-                 2     -595.6296362422  4.20D-05  2.89D-05     13.7
-                 3     -595.6296364191  1.94D-06  1.34D-06     13.8
-                 4     -595.6296364924  6.30D-07  3.73D-07     13.8
+                 1     -595.6297852328  2.72D-03  1.03D-03     16.7
+                 2     -595.6297858799  1.11D-04  9.40D-05     16.8
+                 3     -595.6297858826  2.46D-05  2.16D-05     17.0
+                 4     -595.6297858825  5.56D-06  4.90D-06     17.2
+                 5     -595.6297858847  1.26D-06  1.11D-06     17.3
+                 6     -595.6297858841  2.89D-07  2.52D-07     17.4
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6296364924
- (electrostatic) solvation energy =       595.6296364924 (******** kcal/mol)
+                 sol phase energy =      -595.6297858841
+ (electrostatic) solvation energy =       595.6297858841 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.629636492431
-      One-electron energy =  -1001.979459631085
-      Two-electron energy =    318.915295194253
- Nuclear repulsion energy =     81.017902261246
-             COSMO energy =      6.416625683155
+         Total SCF energy =   -595.629785884090
+      One-electron energy =  -1002.035576629540
+      Two-electron energy =    318.925623041836
+ Nuclear repulsion energy =     81.031505719206
+             COSMO energy =      6.448661984408
 
-        Time for solution =      0.3s
+        Time for solution =      0.8s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0565
-    2  -25.8089
-    3  -11.2328
-    4  -10.4469
-    5   -7.9104
-    6   -7.9080
-    7   -7.9080
-    8   -1.2367
-    9   -1.0524
-   10   -0.9363
-   11   -0.6500
-   12   -0.6145
-   13   -0.4475
-   14   -0.4231
-   15   -0.4210
-   16   -0.3458
-   17   -0.3450
-   18   -0.3306
-   19    0.1200
-   20    0.3041
-   21    0.3429
-   22    0.4998
-   23    0.7296
-   24    0.8061
-   25    0.8166
-   26    0.8806
-   27    0.9333
-   28    0.9345
+    1 -104.0576
+    2  -25.8097
+    3  -11.2338
+    4  -10.4480
+    5   -7.9114
+    6   -7.9091
+    7   -7.9091
+    8   -1.2376
+    9   -1.0535
+   10   -0.9372
+   11   -0.6506
+   12   -0.6157
+   13   -0.4486
+   14   -0.4241
+   15   -0.4222
+   16   -0.3469
+   17   -0.3457
+   18   -0.3314
+   19    0.1193
+   20    0.3029
+   21    0.3418
+   22    0.4996
+   23    0.7287
+   24    0.8053
+   25    0.8155
+   26    0.8795
+   27    0.9323
+   28    0.9338
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.236706D+00
+ Vector    8  Occ=2.000000D+00  E=-1.237555D+00
               MO Center=  2.2D-01,  2.9D+00,  1.1D+00, r^2= 3.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.825801  2 F  s                 10     -0.252782  2 F  s          
-    11      0.229332  2 F  s          
+    15      0.825858  2 F  s                 10     -0.252788  2 F  s          
+    11      0.229318  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.052405D+00
+ Vector    9  Occ=2.000000D+00  E=-1.053519D+00
               MO Center=  2.0D-01, -6.6D-01,  1.9D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.478900  6 Cl s                 34      0.409682  6 Cl s          
-    26     -0.384931  6 Cl s                  6      0.352360  1 C  s          
+    30      0.479011  6 Cl s                 34      0.409774  6 Cl s          
+    26     -0.385027  6 Cl s                  6      0.352099  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.363210D-01
-              MO Center= -3.7D-02,  9.6D-02, -6.9D-02, r^2= 2.2D+00
+ Vector   10  Occ=2.000000D+00  E=-9.372206D-01
+              MO Center= -3.8D-02,  9.6D-02, -7.0D-02, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.548407  1 C  s                 34     -0.353263  6 Cl s          
-    30     -0.320285  6 Cl s                 26      0.267748  6 Cl s          
-     2      0.192777  1 C  s                  1     -0.181838  1 C  s          
+     6      0.548599  1 C  s                 34     -0.353155  6 Cl s          
+    30     -0.320131  6 Cl s                 26      0.267613  6 Cl s          
+     2      0.192785  1 C  s                  1     -0.181866  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.499826D-01
+ Vector   11  Occ=2.000000D+00  E=-6.506335D-01
               MO Center= -1.8D-01,  7.6D-01, -1.6D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.323419  1 C  pz                19      0.255295  3 H  s          
-     9      0.252384  1 C  pz                 4      0.213378  1 C  py         
-     3      0.165274  1 C  px                 8      0.163091  1 C  py         
+     5      0.322833  1 C  pz                19      0.255298  3 H  s          
+     9      0.251805  1 C  pz                 4      0.213674  1 C  py         
+     3      0.166426  1 C  px                 8      0.163580  1 C  py         
 
- Vector   12  Occ=2.000000D+00  E=-6.144513D-01
-              MO Center= -3.1D-01,  5.2D-01, -4.7D-01, r^2= 1.3D+00
+ Vector   12  Occ=2.000000D+00  E=-6.156917D-01
+              MO Center= -3.1D-01,  5.2D-01, -4.8D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.342923  1 C  px                 7      0.263038  1 C  px         
-    21      0.228261  4 H  s                 23     -0.222937  5 H  s          
-     5     -0.203482  1 C  pz                22      0.163613  4 H  s          
-    24     -0.160166  5 H  s                  9     -0.156637  1 C  pz         
+     3      0.342114  1 C  px                 7      0.261710  1 C  px         
+    21      0.228833  4 H  s                 23     -0.222601  5 H  s          
+     5     -0.204434  1 C  pz                22      0.164095  4 H  s          
+    24     -0.161058  5 H  s                  9     -0.157777  1 C  pz         
 
- Vector   13  Occ=2.000000D+00  E=-4.475209D-01
+ Vector   13  Occ=2.000000D+00  E=-4.485690D-01
               MO Center=  2.7D-01, -8.2D-01,  2.8D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.472467  6 Cl py                36      0.421041  6 Cl py         
-    28     -0.224118  6 Cl py                 8     -0.180129  1 C  py         
-     4     -0.153948  1 C  py         
+    32      0.471720  6 Cl py                36      0.419917  6 Cl py         
+    28     -0.223743  6 Cl py                 8     -0.180489  1 C  py         
+     4     -0.154130  1 C  py         
 
- Vector   14  Occ=2.000000D+00  E=-4.231262D-01
+ Vector   14  Occ=2.000000D+00  E=-4.241257D-01
               MO Center=  4.0D-01, -1.2D+00,  4.2D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.476017  6 Cl pz                37      0.449322  6 Cl pz         
-    31      0.271963  6 Cl px                35      0.257074  6 Cl px         
-    29     -0.222442  6 Cl pz                32      0.195447  6 Cl py         
-    36      0.184460  6 Cl py         
+    33      0.483152  6 Cl pz                37      0.456050  6 Cl pz         
+    31      0.259036  6 Cl px                35      0.244735  6 Cl px         
+    29     -0.225763  6 Cl pz                32      0.195877  6 Cl py         
+    36      0.184494  6 Cl py         
 
- Vector   15  Occ=2.000000D+00  E=-4.210371D-01
+ Vector   15  Occ=2.000000D+00  E=-4.221963D-01
               MO Center=  3.9D-01, -1.2D+00,  4.0D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.494424  6 Cl px                35      0.466903  6 Cl px         
-    33     -0.303371  6 Cl pz                37     -0.286254  6 Cl pz         
-    27     -0.230786  6 Cl px         
+    31      0.500704  6 Cl px                35      0.473074  6 Cl px         
+    33     -0.291487  6 Cl pz                37     -0.275116  6 Cl pz         
+    27     -0.233735  6 Cl px         
 
- Vector   16  Occ=2.000000D+00  E=-3.458263D-01
+ Vector   16  Occ=2.000000D+00  E=-3.468737D-01
               MO Center=  2.2D-01,  2.9D+00,  1.1D+00, r^2= 4.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.610830  2 F  px                12      0.483899  2 F  px         
-    18     -0.202543  2 F  pz                14     -0.161134  2 F  pz         
+    16      0.583801  2 F  px                12      0.462396  2 F  px         
+    18     -0.266993  2 F  pz                14     -0.211810  2 F  pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.449767D-01
+ Vector   17  Occ=2.000000D+00  E=-3.457480D-01
               MO Center=  2.2D-01,  2.9D+00,  1.1D+00, r^2= 5.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.562901  2 F  pz                14      0.444010  2 F  pz         
-    17     -0.237152  2 F  py                16      0.199696  2 F  px         
-    13     -0.192377  2 F  py                12      0.157508  2 F  px         
+    18      0.534419  2 F  pz                14      0.421383  2 F  pz         
+    16      0.267890  2 F  px                17     -0.235518  2 F  py         
+    12      0.211625  2 F  px                13     -0.191166  2 F  py         
 
- Vector   18  Occ=2.000000D+00  E=-3.306194D-01
+ Vector   18  Occ=2.000000D+00  E=-3.314309D-01
               MO Center=  2.1D-01,  2.7D+00,  9.9D-01, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.550871  2 F  py                13      0.449007  2 F  py         
-    20     -0.339120  3 H  s                  6      0.314365  1 C  s          
-    18      0.225459  2 F  pz                14      0.183686  2 F  pz         
-     9      0.175465  1 C  pz         
+    17      0.549674  2 F  py                13      0.448020  2 F  py         
+    20     -0.337459  3 H  s                  6      0.313288  1 C  s          
+    18      0.227763  2 F  pz                14      0.185532  2 F  pz         
+     9      0.174789  1 C  pz         
 
- Vector   19  Occ=0.000000D+00  E= 1.200131D-01
+ Vector   19  Occ=0.000000D+00  E= 1.192766D-01
               MO Center= -6.9D-02,  1.8D-01, -1.1D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.754099  1 C  py                36      0.513966  6 Cl py         
-     4      0.352838  1 C  py                 6     -0.334324  1 C  s          
-    34      0.266789  6 Cl s                 32      0.261071  6 Cl py         
-     9     -0.257734  1 C  pz                 7     -0.244450  1 C  px         
-    37     -0.181065  6 Cl pz                35     -0.164964  6 Cl px         
+     8      0.754681  1 C  py                36      0.514689  6 Cl py         
+     4      0.352784  1 C  py                 6     -0.336933  1 C  s          
+    34      0.267585  6 Cl s                 32      0.261255  6 Cl py         
+     9     -0.257039  1 C  pz                 7     -0.244153  1 C  px         
+    37     -0.181303  6 Cl pz                35     -0.165146  6 Cl px         
 
- Vector   20  Occ=0.000000D+00  E= 3.041038D-01
-              MO Center= -4.8D-01,  4.5D-01, -7.8D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 3.028731D-01
+              MO Center= -4.9D-01,  4.5D-01, -7.8D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.041301  1 C  s                 22     -1.384858  4 H  s          
-    24     -1.386581  5 H  s                  9     -0.636146  1 C  pz         
-     7     -0.332893  1 C  px                 8     -0.223466  1 C  py         
-    20     -0.161827  3 H  s                 30      0.151288  6 Cl s          
+     6      2.039346  1 C  s                 24     -1.390413  5 H  s          
+    22     -1.381732  4 H  s                  9     -0.636750  1 C  pz         
+     7     -0.336261  1 C  px                 8     -0.223910  1 C  py         
+    20     -0.158317  3 H  s                 30      0.151535  6 Cl s          
 
- Vector   21  Occ=0.000000D+00  E= 3.429027D-01
+ Vector   21  Occ=0.000000D+00  E= 3.418453D-01
               MO Center= -4.7D-01,  4.7D-01, -7.6D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.526346  4 H  s                 24     -1.527677  5 H  s          
-     7     -1.242764  1 C  px                 9      0.712589  1 C  pz         
-     3     -0.251755  1 C  px                 8     -0.163541  1 C  py         
+    22      1.529053  4 H  s                 24     -1.524582  5 H  s          
+     7     -1.241737  1 C  px                 9      0.713807  1 C  pz         
+     3     -0.251948  1 C  px                 8     -0.162870  1 C  py         
 
- Vector   22  Occ=0.000000D+00  E= 4.998023D-01
+ Vector   22  Occ=0.000000D+00  E= 4.996441D-01
               MO Center=  1.4D-01,  1.2D+00,  4.9D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.712927  3 H  s                  6     -1.403746  1 C  s          
-     9     -1.237815  1 C  pz                 8     -0.946201  1 C  py         
-     7     -0.593165  1 C  px                24     -0.417827  5 H  s          
-    22     -0.397611  4 H  s                 15     -0.305536  2 F  s          
-    17      0.301627  2 F  py                 5     -0.176813  1 C  pz         
+    20      2.712577  3 H  s                  6     -1.406058  1 C  s          
+     9     -1.237293  1 C  pz                 8     -0.946109  1 C  py         
+     7     -0.592741  1 C  px                24     -0.416682  5 H  s          
+    22     -0.394818  4 H  s                 15     -0.305507  2 F  s          
+    17      0.301424  2 F  py                 5     -0.175784  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.296283D-01
+ Vector   23  Occ=0.000000D+00  E= 7.287203D-01
               MO Center=  5.2D-01, -1.6D+00,  5.5D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.700639  6 Cl s                 34     -1.635113  6 Cl s          
-    32     -0.413691  6 Cl py                26     -0.391726  6 Cl s          
-    36      0.322248  6 Cl py                 6     -0.271263  1 C  s          
-    20      0.190770  3 H  s                  8     -0.183301  1 C  py         
-    33      0.173400  6 Cl pz                31      0.152950  6 Cl px         
+    30      1.701064  6 Cl s                 34     -1.635916  6 Cl s          
+    32     -0.414484  6 Cl py                26     -0.391761  6 Cl s          
+    36      0.322534  6 Cl py                 6     -0.271124  1 C  s          
+    20      0.191325  3 H  s                  8     -0.183597  1 C  py         
+    33      0.173230  6 Cl pz         
 
- Vector   24  Occ=0.000000D+00  E= 8.061372D-01
-              MO Center=  2.4D-01, -7.8D-01,  2.4D-01, r^2= 2.7D+00
+ Vector   24  Occ=0.000000D+00  E= 8.053407D-01
+              MO Center=  2.4D-01, -7.8D-01,  2.4D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.824666  6 Cl pz                37     -0.703759  6 Cl pz         
-    32      0.574758  6 Cl py                 9     -0.556123  1 C  pz         
-    36     -0.557509  6 Cl py                 8     -0.487997  1 C  py         
-    19      0.345040  3 H  s                 31      0.344696  6 Cl px         
-    20      0.285159  3 H  s                 35     -0.284542  6 Cl px         
+    33      0.832853  6 Cl pz                37     -0.711627  6 Cl pz         
+    32      0.570808  6 Cl py                 9     -0.556630  1 C  pz         
+    36     -0.553630  6 Cl py                 8     -0.484636  1 C  py         
+    19      0.343580  3 H  s                 31      0.334224  6 Cl px         
+    20      0.283044  3 H  s                 35     -0.275383  6 Cl px         
 
- Vector   25  Occ=0.000000D+00  E= 8.165802D-01
+ Vector   25  Occ=0.000000D+00  E= 8.154641D-01
               MO Center=  3.2D-01, -9.3D-01,  3.2D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.983494  6 Cl px                35     -0.888832  6 Cl px         
-    33     -0.516743  6 Cl pz                37      0.470683  6 Cl pz         
-     7     -0.437989  1 C  px                27     -0.285316  6 Cl px         
-    23     -0.235598  5 H  s                 21      0.232422  4 H  s          
-     3      0.228592  1 C  px                 9      0.223811  1 C  pz         
+    31      0.989564  6 Cl px                35     -0.894423  6 Cl px         
+    33     -0.505415  6 Cl pz                37      0.460595  6 Cl pz         
+     7     -0.440723  1 C  px                27     -0.287073  6 Cl px         
+    23     -0.237030  5 H  s                  3      0.229064  1 C  px         
+    21      0.230160  4 H  s                  9      0.214361  1 C  pz         
 
- Vector   26  Occ=0.000000D+00  E= 8.805901D-01
+ Vector   26  Occ=0.000000D+00  E= 8.795397D-01
               MO Center=  1.2D-01, -5.2D-01,  8.4D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.006113  6 Cl py                34      0.955505  6 Cl s          
-     8      0.947178  1 C  py                32     -0.715708  6 Cl py         
-    37     -0.703623  6 Cl pz                30     -0.689899  6 Cl s          
-    33      0.570041  6 Cl pz                35     -0.534236  6 Cl px         
-    31      0.422268  6 Cl px                 4     -0.408506  1 C  py         
+    36      1.010366  6 Cl py                34      0.956786  6 Cl s          
+     8      0.948237  1 C  py                32     -0.718906  6 Cl py         
+    37     -0.702892  6 Cl pz                30     -0.690077  6 Cl s          
+    33      0.569028  6 Cl pz                35     -0.530632  6 Cl px         
+    31      0.418197  6 Cl px                 4     -0.408764  1 C  py         
 
- Vector   27  Occ=0.000000D+00  E= 9.332942D-01
-              MO Center= -5.5D-02,  3.5D-01, -3.2D-02, r^2= 2.9D+00
+ Vector   27  Occ=0.000000D+00  E= 9.322680D-01
+              MO Center= -6.3D-02,  3.5D-01, -2.8D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.192744  1 C  px                 9     -0.671376  1 C  pz         
-     3     -0.626797  1 C  px                35     -0.586082  6 Cl px         
-    31      0.451496  6 Cl px                23      0.445954  5 H  s          
-    21     -0.439733  4 H  s                  5      0.354518  1 C  pz         
-    37      0.339119  6 Cl pz                33     -0.264777  6 Cl pz         
+     7      1.179894  1 C  px                 9     -0.696795  1 C  pz         
+     3     -0.620003  1 C  px                35     -0.582436  6 Cl px         
+    31      0.448065  6 Cl px                21     -0.445069  4 H  s          
+    23      0.441700  5 H  s                  5      0.366634  1 C  pz         
+    37      0.347084  6 Cl pz                33     -0.270893  6 Cl pz         
 
- Vector   28  Occ=0.000000D+00  E= 9.345150D-01
-              MO Center= -8.1D-02,  4.8D-02, -1.6D-01, r^2= 3.1D+00
+ Vector   28  Occ=0.000000D+00  E= 9.337594D-01
+              MO Center= -7.5D-02,  5.1D-02, -1.7D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.277068  1 C  pz                 7      0.675753  1 C  px         
-    36     -0.662024  6 Cl py                 5     -0.588429  1 C  pz         
-    32      0.496702  6 Cl py                 8      0.477420  1 C  py         
-    37     -0.454106  6 Cl pz                19     -0.403468  3 H  s          
-    33      0.363390  6 Cl pz                34     -0.342030  6 Cl s          
+     9      1.263026  1 C  pz                 7      0.699392  1 C  px         
+    36     -0.660738  6 Cl py                 5     -0.581271  1 C  pz         
+    32      0.495778  6 Cl py                 8      0.482920  1 C  py         
+    37     -0.447670  6 Cl pz                19     -0.403891  3 H  s          
+    33      0.357788  6 Cl pz                34     -0.339186  6 Cl s          
 
 
  center of mass
  --------------
- x =   0.41327661 y =   0.56884119 z =   0.83210026
+ x =   0.41323386 y =   0.56908738 z =   0.83188079
 
  moments of inertia (a.u.)
  ------------------
-         854.888130725304          45.250320096154         -17.406939149798
-          45.250320096154          81.488677929744        -100.393654797200
-         -17.406939149798        -100.393654797200         815.679358705145
+         854.681221710291          45.234447991980         -17.395015455220
+          45.234447991980          81.456423273058        -100.413548533548
+         -17.395015455220        -100.413548533548         815.499744352702
 
   Mulliken analysis of the total density
   --------------------------------------
@@ -6973,19 +6818,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -1.089754      0.000000     12.848104
-     1   0 1 0     -2.890972      0.000000     20.077095
-     1   0 0 1     -2.590335      0.000000     26.242998
+     1   1 0 0     -1.085508      0.000000     12.846749
+     1   0 1 0     -2.893535      0.000000     20.085248
+     1   0 0 1     -2.586395      0.000000     26.235971
 
-     2   2 0 0    -19.612877      0.000000     19.017689
-     2   1 1 0     -1.130173      0.000000    -15.083432
-     2   1 0 1     -1.096745      0.000000     20.043349
-     2   0 2 0    -49.404161      0.000000    393.758281
-     2   0 1 1     -8.934506      0.000000     61.385770
-     2   0 0 2    -23.035458      0.000000     54.868851
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -19.618380      0.000000     19.015270
+     2   1 1 0     -1.131195      0.000000    -15.072930
+     2   1 0 1     -1.095636      0.000000     20.033259
+     2   0 2 0    -49.405941      0.000000    393.681042
+     2   0 1 1     -8.934826      0.000000     61.398700
+     2   0 0 2    -23.037883      0.000000     54.842012
 
                               NWChem Gradients Module
                               -----------------------
@@ -7002,38 +6844,63 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.430079   1.231651  -0.536739    0.024358   0.118913   0.070369
-   2 F       0.421782   5.546691   1.997053    0.000466   0.006931   0.001167
-   3 H       0.175767   2.346866   0.770028   -0.034518  -0.086633  -0.080943
-   4 H       0.540734   1.081408  -2.296705   -0.000924  -0.009847   0.005062
-   5 H      -2.367322   0.694319  -0.639349    0.007942  -0.010051   0.000709
-   6 Cl      0.781374  -2.432684   0.803293    0.002675  -0.019311   0.003637
+   1 C      -0.430035   1.230817  -0.536351    0.027106   0.115609   0.072904
+   2 F       0.421693   5.546685   1.996683   -0.002143   0.004752  -0.000128
+   3 H       0.175822   2.346685   0.770104   -0.034001  -0.086492  -0.080651
+   4 H       0.540754   1.081566  -2.296545   -0.000703  -0.010020   0.004561
+   5 H      -2.367297   0.694409  -0.639228    0.007365  -0.009381   0.000697
+   6 Cl      0.781320  -2.431911   0.802917    0.002375  -0.014467   0.002618
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     4
- neb: final energy  -595.62963649243113     
- neb: sum0a,sum0b,sum0,sum0_old=  0.12545353480843813       0.12266350311953640       0.12266350311953640       0.12545353480843813                         1 T   1.0000000000000002E-002
- neb: imax,Gmax=                   45  0.15285907435506088     
+ neb: final energy  -595.62978588409032     
+ neb: sum0a,sum0b,sum0,sum0_old=  0.12545837978702759       0.12264851485172701       0.12264851485172701       0.12545837978702759                         1 T   1.0000000000000002E-002
+ neb: imax,Gmax=                   45  0.15326971863291167     
 
  neb: Path Energy #                    3
  neb: ----------------------------
- neb:                     1  -595.76267000745702     
- neb:                     2  -595.68847430643905     
- neb:                     3  -595.60803250111837     
- neb:                     4  -595.62963649243113     
- neb:                     5  -595.64682393904843     
+ neb:                     1  -595.76451116750650     
+ neb:                     2  -595.68918742551057     
+ neb:                     3  -595.60844010592791     
+ neb:                     4  -595.62978588409032     
+ neb:                     5  -595.64853154875811     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.596E+03                                            *                               
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                            *          
+ neb:                                                                                       
+ neb:                                                                                      *
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                 *                                                     
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb: -0.596E+03 *                                                                          
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.300E+01                            0.500E+01
+ neb:                                            Path
 
-
- XYZ FILE for bead_list:bead_list                                         
+ XYZ FILE for bead_list:bead                                              
  ------------------------------------------
                     6
- energy=  -595.76267000745702     
+energy=   -595.764511
 C          -0.129967    1.217025    0.011417
 F          -0.349175    2.621331   -0.010145
 H           0.429645    0.964579    0.895286
@@ -7041,31 +6908,31 @@ H           0.422060    0.933614   -0.867230
 H          -1.081276    0.715716    0.024032
 Cl          0.244232   -1.971061   -0.001723
                     6
- energy=  -595.68847430643905     
-C          -0.163143    1.030131   -0.087762
-F          -0.158093    2.725057    0.345787
-H           0.318025    1.055796    0.733426
-H           0.376624    0.813083   -0.983797
-H          -1.138849    0.599495   -0.097168
-Cl          0.300955   -1.742358    0.141151
+energy=   -595.689187
+C          -0.163169    1.030150   -0.087757
+F          -0.158075    2.725056    0.345790
+H           0.318018    1.055784    0.733418
+H           0.376621    0.813084   -0.983800
+H          -1.138837    0.599503   -0.097169
+Cl          0.300960   -1.742373    0.141156
                     6
- energy=  -595.60803250111837     
-C          -0.195412    0.839631   -0.186309
-F           0.032377    2.830595    0.701071
-H           0.205991    1.149298    0.571339
-H           0.331517    0.692913   -1.099620
-H          -1.196132    0.483625   -0.217768
-Cl          0.357178   -1.514858    0.282924
+energy=   -595.608440
+C          -0.195516    0.839649   -0.186382
+F           0.032377    2.830600    0.701093
+H           0.205925    1.149260    0.571262
+H           0.331507    0.692914   -1.099632
+H          -1.195953    0.483654   -0.217627
+Cl          0.357178   -1.514874    0.282924
                     6
- energy=  -595.62963649243113     
-C          -0.227588    0.651761   -0.284030
-F           0.223197    2.935181    1.056795
-H           0.093012    1.241907    0.407481
-H           0.286144    0.572256   -1.215364
-H          -1.252733    0.367418   -0.338329
-Cl          0.413485   -1.287320    0.425084
+energy=   -595.629786
+C          -0.227564    0.651320   -0.283824
+F           0.223150    2.935178    1.056599
+H           0.093041    1.241812    0.407521
+H           0.286155    0.572340   -1.215279
+H          -1.252719    0.367465   -0.338265
+Cl          0.413457   -1.286911    0.424885
                     6
- energy=  -595.64682393904843     
+energy=   -595.648532
 C          -0.260082    0.465317   -0.381633
 F           0.414123    3.040166    1.412717
 H          -0.019845    1.332382    0.243257
@@ -7080,6 +6947,7 @@ Cl          0.470054   -1.059075    0.567428
      nbeads         =         5
      nhist          =        10
      natoms         =         6
+     system type    =         0
      stepsize       = 0.100E-01
      trust          = 0.100E+00
      kbeads         = 0.100E-02
@@ -7087,38 +6955,66 @@ Cl          0.470054   -1.059075    0.567428
      Grms tolerance = 0.300E-03
      Xmax tolerance = 0.180E-03
      Xrms tolerance = 0.120E-03
+     First Replica  = frozen
+     Last Replica   = frozen
       
 
      Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
      ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb    3    -595.657724    -595.688474    -595.762670    -595.608033  0.15286  0.03692  0.00039  0.00001     14.6
-                                                                ok  
+@neb    3    -595.658485    -595.689187    -595.764511    -595.608440  0.15327  0.03692  0.00040  0.00024     17.8
+                                                                    
 
  it,converged=                    3 F
  neb: iteration #                    4
  neb: using fixed point
- neb: |<s|s>|,<g|s>=   9.3166050255378483E-002  0.11699435488467635     
+ neb: |<s|s>|,<g|s>=   9.7798599374055398E-002  0.12289207918700293     
  neb: taking fixed point step, running internal beads
  neb: running bead                     2
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.30886664    1.94794465   -0.16643179     2.000
+     2   -0.29834998    5.14829832    0.65374014     1.720
+     3    0.60154833    1.99399200    1.38675131     1.300
+     4    0.71146324    1.53662917   -1.85985448     1.300
+     5   -2.15267065    1.13300273   -0.18423243     1.300
+     6    0.56913221   -3.29161544    0.26760821     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     19,     0 )       0
+    2 (     23,     0 )       0
+    3 (     11,     0 )       0
+    4 (     14,     0 )       0
+    5 (     14,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      109
+ molecular surface =    107.833 angstrom**2
+ molecular volume  =     66.622 angstrom**3
+ G(cav/disp)       =      1.399 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -7127,31 +7023,6 @@ Cl          0.470054   -1.059075    0.567428
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.30881259    1.94787275   -0.16643507     2.000
-     2   -0.29840715    5.14830481    0.65372352     1.720
-     3    0.60158000    1.99404397    1.38678736     1.300
-     4    0.71148289    1.53662454   -1.85983924     1.300
-     5   -2.15269693    1.13298217   -0.18423933     1.300
-     6    0.56911030   -3.29157682    0.26758371     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   179 )     179
-    2 (     24,   396 )     396
-    3 (      8,   101 )     101
-    4 (      9,   141 )     141
-    5 (     14,   135 )     135
-    6 (     28,   498 )     498
- number of -cosmo- surface points =      102
- molecular surface =     90.664 angstrom**2
- molecular volume  =     56.062 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -7187,7 +7058,7 @@ Cl          0.470054   -1.059075    0.567428
 
 
 
- Forming initial guess at      14.6s
+ Forming initial guess at      18.0s
 
 
  Loading old vectors from job with title :
@@ -7195,7 +7066,7 @@ Cl          0.470054   -1.059075    0.567428
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at      14.6s
+ Starting SCF solution at      18.0s
 
 
 
@@ -7208,275 +7079,259 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 102
-rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 102
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.892D+04 #integrals = 1.690D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6888244419  3.24D-03  7.65D-04     14.5
-                 2     -595.6888263948  7.37D-05  3.56D-05     14.5
-                 3     -595.6888261797  1.14D-05  4.72D-06     14.6
-                 4     -595.6888261021  1.72D-06  8.24D-07     14.7
-                 5     -595.6888262141  6.54D-07  2.67D-07     14.7
+                 1     -595.6895378513  3.27D-03  7.57D-04     18.0
+                 2     -595.6895388007  8.18D-05  3.91D-05     18.2
+                 3     -595.6895388014  1.22D-05  6.08D-06     18.4
+                 4     -595.6895388020  2.00D-06  9.99D-07     18.5
+                 5     -595.6895388032  3.50D-07  1.61D-07     18.6
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6888262141
- (electrostatic) solvation energy =       595.6888262141 (******** kcal/mol)
+                 sol phase energy =      -595.6895388032
+ (electrostatic) solvation energy =       595.6895388032 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.688826214137
-      One-electron energy =   -999.780960654270
-      Two-electron energy =    317.606239406651
- Nuclear repulsion energy =     79.980826413260
-             COSMO energy =      6.505068620221
+         Total SCF energy =   -595.689538803192
+      One-electron energy =   -999.854361605287
+      Two-electron energy =    317.607409481478
+ Nuclear repulsion energy =     79.980706926895
+             COSMO energy =      6.576706393721
 
-        Time for solution =      0.4s
+        Time for solution =      0.7s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9778
-    2  -26.0340
-    3  -11.2311
-    4  -10.3667
-    5   -7.8296
-    6   -7.8294
-    7   -7.8294
-    8   -1.4231
-    9   -0.9670
-   10   -0.9347
-   11   -0.6543
-   12   -0.6086
-   13   -0.5128
-   14   -0.5045
-   15   -0.4865
-   16   -0.3670
-   17   -0.3666
-   18   -0.3612
-   19    0.2030
-   20    0.3120
-   21    0.3581
-   22    0.3868
-   23    0.7377
-   24    0.8481
-   25    0.8597
-   26    0.8982
-   27    0.9274
-   28    0.9440
+    1 -103.9808
+    2  -26.0349
+    3  -11.2319
+    4  -10.3698
+    5   -7.8326
+    6   -7.8325
+    7   -7.8325
+    8   -1.4238
+    9   -0.9689
+   10   -0.9370
+   11   -0.6552
+   12   -0.6093
+   13   -0.5136
+   14   -0.5052
+   15   -0.4875
+   16   -0.3701
+   17   -0.3699
+   18   -0.3642
+   19    0.2020
+   20    0.3113
+   21    0.3575
+   22    0.3859
+   23    0.7350
+   24    0.8459
+   25    0.8569
+   26    0.8955
+   27    0.9259
+   28    0.9430
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.423118D+00
+ Vector    8  Occ=2.000000D+00  E=-1.423843D+00
               MO Center= -1.6D-01,  2.7D+00,  3.3D-01, r^2= 4.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.795932  2 F  s                 10     -0.249633  2 F  s          
-    11      0.237923  2 F  s          
+    15      0.795933  2 F  s                 10     -0.249638  2 F  s          
+    11      0.237951  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-9.670375D-01
-              MO Center=  2.9D-02,  1.7D-02,  3.5D-02, r^2= 2.7D+00
+ Vector    9  Occ=2.000000D+00  E=-9.689090D-01
+              MO Center=  4.3D-02, -7.3D-02,  4.0D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.458087  1 C  s                 30      0.333694  6 Cl s          
-    34      0.323223  6 Cl s                 26     -0.276134  6 Cl s          
-     2      0.178612  1 C  s                  1     -0.164177  1 C  s          
+     6      0.445498  1 C  s                 30      0.348220  6 Cl s          
+    34      0.338728  6 Cl s                 26     -0.288506  6 Cl s          
+     2      0.173778  1 C  s                  1     -0.159735  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.347429D-01
-              MO Center=  1.5D-01, -7.3D-01,  8.9D-02, r^2= 2.9D+00
+ Vector   10  Occ=2.000000D+00  E=-9.370311D-01
+              MO Center=  1.4D-01, -6.4D-01,  8.4D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.463913  6 Cl s                 30      0.443011  6 Cl s          
-    26     -0.374525  6 Cl s                  6     -0.365902  1 C  s          
+    34      0.452826  6 Cl s                 30      0.431607  6 Cl s          
+     6     -0.381312  1 C  s                 26     -0.365074  6 Cl s          
 
- Vector   11  Occ=2.000000D+00  E=-6.543374D-01
+ Vector   11  Occ=2.000000D+00  E=-6.552472D-01
               MO Center= -1.3D-01,  1.2D+00,  2.6D-02, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.327594  1 C  pz                19      0.235205  3 H  s          
-     9      0.227460  1 C  pz                 3      0.185447  1 C  px         
+     5      0.327376  1 C  pz                19      0.235318  3 H  s          
+     9      0.226923  1 C  pz                 3      0.185766  1 C  px         
 
- Vector   12  Occ=2.000000D+00  E=-6.086189D-01
+ Vector   12  Occ=2.000000D+00  E=-6.093425D-01
               MO Center= -2.3D-01,  1.2D+00, -1.9D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.316572  1 C  px                 7      0.264708  1 C  px         
-    21      0.208123  4 H  s                 23     -0.204695  5 H  s          
-     5     -0.189598  1 C  pz                16      0.176059  2 F  px         
-    12      0.161923  2 F  px                 9     -0.158324  1 C  pz         
+     3      0.316447  1 C  px                 7      0.264137  1 C  px         
+    21      0.208338  4 H  s                 23     -0.204768  5 H  s          
+     5     -0.190153  1 C  pz                16      0.175514  2 F  px         
+    12      0.161509  2 F  px                 9     -0.158518  1 C  pz         
 
- Vector   13  Occ=2.000000D+00  E=-5.127772D-01
+ Vector   13  Occ=2.000000D+00  E=-5.136354D-01
               MO Center= -1.5D-01,  2.5D+00,  2.9D-01, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.481320  2 F  pz                14      0.411379  2 F  pz         
-    16      0.257688  2 F  px                12      0.220672  2 F  px         
-    17      0.158771  2 F  py                 8     -0.152368  1 C  py         
+    18      0.480368  2 F  pz                14      0.410575  2 F  pz         
+    16      0.259068  2 F  px                12      0.221860  2 F  px         
+    17      0.158727  2 F  py                 8     -0.152490  1 C  py         
 
- Vector   14  Occ=2.000000D+00  E=-5.045011D-01
+ Vector   14  Occ=2.000000D+00  E=-5.051764D-01
               MO Center= -1.8D-01,  2.4D+00,  2.4D-01, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.497541  2 F  px                12      0.425184  2 F  px         
-    18     -0.289413  2 F  pz                14     -0.247276  2 F  pz         
+    16      0.497238  2 F  px                12      0.425083  2 F  px         
+    18     -0.290379  2 F  pz                14     -0.248211  2 F  pz         
 
- Vector   15  Occ=2.000000D+00  E=-4.865266D-01
+ Vector   15  Occ=2.000000D+00  E=-4.874605D-01
               MO Center= -1.1D-01,  2.1D+00,  2.8D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.470223  2 F  py                13      0.393105  2 F  py         
-    18     -0.169685  2 F  pz                 8     -0.166545  1 C  py         
-    16     -0.166412  2 F  px                 5      0.159844  1 C  pz         
-    19      0.151053  3 H  s          
+    17      0.469850  2 F  py                13      0.392859  2 F  py         
+    18     -0.170553  2 F  pz                 8     -0.166789  1 C  py         
+    16     -0.165388  2 F  px                 5      0.159657  1 C  pz         
+    19      0.150694  3 H  s          
 
- Vector   16  Occ=2.000000D+00  E=-3.669703D-01
+ Vector   16  Occ=2.000000D+00  E=-3.700888D-01
               MO Center=  3.0D-01, -1.7D+00,  1.4D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.550333  6 Cl pz                33      0.523810  6 Cl pz         
-    29     -0.250426  6 Cl pz                35      0.186093  6 Cl px         
-    31      0.177140  6 Cl px         
+    37      0.580733  6 Cl pz                33      0.552816  6 Cl pz         
+    29     -0.264285  6 Cl pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.666278D-01
+ Vector   17  Occ=2.000000D+00  E=-3.698627D-01
               MO Center=  3.0D-01, -1.7D+00,  1.4D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.546756  6 Cl px                31      0.520908  6 Cl px         
-    27     -0.248975  6 Cl px                37     -0.185705  6 Cl pz         
-    33     -0.176872  6 Cl pz         
+    35      0.577412  6 Cl px                31      0.549973  6 Cl px         
+    27     -0.262886  6 Cl px         
 
- Vector   18  Occ=2.000000D+00  E=-3.612390D-01
+ Vector   18  Occ=2.000000D+00  E=-3.642372D-01
               MO Center=  2.8D-01, -1.5D+00,  1.5D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.570894  6 Cl py                32      0.541262  6 Cl py         
-    28     -0.258709  6 Cl py         
+    36      0.570685  6 Cl py                32      0.541153  6 Cl py         
+    28     -0.258639  6 Cl py         
 
- Vector   19  Occ=0.000000D+00  E= 2.030093D-01
-              MO Center= -1.9D-01,  1.4D+00, -4.5D-02, r^2= 1.8D+00
+ Vector   19  Occ=0.000000D+00  E= 2.020262D-01
+              MO Center= -1.8D-01,  1.4D+00, -4.5D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.682395  1 C  py                17      0.404575  2 F  py         
-     4      0.402388  1 C  py                15     -0.319130  2 F  s          
-    13      0.255658  2 F  py                20      0.231566  3 H  s          
-     7     -0.201988  1 C  px                 9     -0.190702  1 C  pz         
+     8      0.682660  1 C  py                17      0.404791  2 F  py         
+     4      0.402047  1 C  py                15     -0.319144  2 F  s          
+    13      0.255810  2 F  py                20      0.232277  3 H  s          
+     7     -0.201315  1 C  px                 9     -0.191231  1 C  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.120127D-01
+ Vector   20  Occ=0.000000D+00  E= 3.112970D-01
               MO Center= -2.8D-01,  7.1D-01, -4.0D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.258556  1 C  s                 22     -1.307896  4 H  s          
-    24     -1.277476  5 H  s                 20     -0.722790  3 H  s          
-     8     -0.446623  1 C  py                 9     -0.281246  1 C  pz         
-     1     -0.155577  1 C  s          
+     6      2.260452  1 C  s                 22     -1.300307  4 H  s          
+    24     -1.282045  5 H  s                 20     -0.727598  3 H  s          
+     8     -0.446398  1 C  py                 9     -0.275503  1 C  pz         
+     1     -0.155684  1 C  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.581240D-01
-              MO Center= -3.8D-01,  7.1D-01, -5.1D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.574536D-01
+              MO Center= -3.8D-01,  7.1D-01, -5.2D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.527098  5 H  s                 22      1.509760  4 H  s          
-     7     -1.197077  1 C  px                 9      0.717127  1 C  pz         
-     3     -0.267247  1 C  px                 8     -0.167231  1 C  py         
-     5      0.158926  1 C  pz         
+    24     -1.523479  5 H  s                 22      1.512965  4 H  s          
+     7     -1.198449  1 C  px                 9      0.714173  1 C  pz         
+     3     -0.267698  1 C  px                 8     -0.166096  1 C  py         
+     5      0.158947  1 C  pz         
 
- Vector   22  Occ=0.000000D+00  E= 3.867807D-01
-              MO Center=  2.9D-01,  1.0D+00,  7.0D-01, r^2= 2.3D+00
+ Vector   22  Occ=0.000000D+00  E= 3.858588D-01
+              MO Center=  2.9D-01,  1.0D+00,  6.9D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.457930  3 H  s                  9     -1.392592  1 C  pz         
-     6     -0.936982  1 C  s                  7     -0.794360  1 C  px         
-    24     -0.666598  5 H  s                 22     -0.621141  4 H  s          
-     8     -0.339058  1 C  py                 5     -0.214053  1 C  pz         
+    20      2.455986  3 H  s                  9     -1.394023  1 C  pz         
+     6     -0.932194  1 C  s                  7     -0.791239  1 C  px         
+    24     -0.665328  5 H  s                 22     -0.627275  4 H  s          
+     8     -0.339295  1 C  py                 5     -0.215038  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.377124D-01
+ Vector   23  Occ=0.000000D+00  E= 7.349604D-01
               MO Center=  3.1D-01, -1.7D+00,  1.5D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.751788  6 Cl s                 34     -1.603644  6 Cl s          
-    26     -0.420760  6 Cl s                  6     -0.367265  1 C  s          
-     4     -0.227446  1 C  py                36      0.194543  6 Cl py         
-    32     -0.193165  6 Cl py                20      0.156192  3 H  s          
+    30      1.752808  6 Cl s                 34     -1.604873  6 Cl s          
+    26     -0.420931  6 Cl s                  6     -0.370195  1 C  s          
+     4     -0.227591  1 C  py                36      0.190141  6 Cl py         
+    32     -0.188334  6 Cl py                20      0.158253  3 H  s          
 
- Vector   24  Occ=0.000000D+00  E= 8.480856D-01
-              MO Center=  6.0D-02, -7.2D-01, -3.9D-02, r^2= 3.6D+00
+ Vector   24  Occ=0.000000D+00  E= 8.458576D-01
+              MO Center=  6.7D-02, -7.6D-01, -3.3D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.960841  1 C  pz                33     -0.885417  6 Cl pz         
-    37      0.800084  6 Cl pz                 7      0.464813  1 C  px         
-    20     -0.412030  3 H  s                 19     -0.380484  3 H  s          
-    31     -0.362652  6 Cl px                 5     -0.347932  1 C  pz         
-    35      0.328296  6 Cl px                29      0.258788  6 Cl pz         
+     9      0.948077  1 C  pz                33     -0.899112  6 Cl pz         
+    37      0.813419  6 Cl pz                 7      0.450898  1 C  px         
+    20     -0.409916  3 H  s                 19     -0.374572  3 H  s          
+    31     -0.356115  6 Cl px                 5     -0.340812  1 C  pz         
+    35      0.322714  6 Cl px                29      0.262712  6 Cl pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.596686D-01
+ Vector   25  Occ=0.000000D+00  E= 8.568896D-01
               MO Center=  2.3D-01, -1.1D+00,  1.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.982186  6 Cl px                35     -0.898949  6 Cl px         
-     7     -0.646101  1 C  px                33     -0.467093  6 Cl pz         
-    37      0.427563  6 Cl pz                27     -0.286107  6 Cl px         
-    23     -0.283573  5 H  s                 21      0.260322  4 H  s          
-     3      0.251268  1 C  px                 9      0.250275  1 C  pz         
+    31      0.993030  6 Cl px                35     -0.909454  6 Cl px         
+     7     -0.637478  1 C  px                33     -0.460171  6 Cl pz         
+    37      0.421540  6 Cl pz                27     -0.289222  6 Cl px         
+    23     -0.279560  5 H  s                 21      0.253098  4 H  s          
+     3      0.244956  1 C  px                 9      0.234584  1 C  pz         
 
- Vector   26  Occ=0.000000D+00  E= 8.982326D-01
+ Vector   26  Occ=0.000000D+00  E= 8.954693D-01
               MO Center=  2.2D-01, -1.2D+00,  1.1D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.034803  6 Cl py                36     -0.933026  6 Cl py         
-     6     -0.353210  1 C  s                  4     -0.347711  1 C  py         
-    31     -0.319797  6 Cl px                28     -0.301550  6 Cl py         
-    33     -0.295579  6 Cl pz                35      0.296554  6 Cl px         
-    37      0.278272  6 Cl pz                 8      0.197362  1 C  py         
+    32      1.039227  6 Cl py                36     -0.938163  6 Cl py         
+     6     -0.353378  1 C  s                  4     -0.345730  1 C  py         
+    31     -0.316051  6 Cl px                28     -0.302760  6 Cl py         
+    33     -0.292073  6 Cl pz                35      0.293139  6 Cl px         
+    37      0.274953  6 Cl pz                 8      0.195231  1 C  py         
 
- Vector   27  Occ=0.000000D+00  E= 9.273983D-01
-              MO Center= -4.9D-02, -2.0D-02, -1.3D-01, r^2= 4.0D+00
+ Vector   27  Occ=0.000000D+00  E= 9.259392D-01
+              MO Center= -5.8D-02,  1.9D-02, -1.4D-01, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.072942  1 C  pz                 7      0.683703  1 C  px         
-    33      0.592919  6 Cl pz                37     -0.589779  6 Cl pz         
-     5     -0.506164  1 C  pz                32      0.382664  6 Cl py         
-    19     -0.378087  3 H  s                 36     -0.373949  6 Cl py         
-     3     -0.339022  1 C  px                31      0.329476  6 Cl px         
+     9      1.087445  1 C  pz                 7      0.690414  1 C  px         
+    33      0.583782  6 Cl pz                37     -0.581630  6 Cl pz         
+     5     -0.511700  1 C  pz                19     -0.385034  3 H  s          
+    32      0.372837  6 Cl py                36     -0.365502  6 Cl py         
+     3     -0.341774  1 C  px                31      0.323912  6 Cl px         
 
- Vector   28  Occ=0.000000D+00  E= 9.439593D-01
-              MO Center= -3.6D-02,  5.1D-01,  5.8D-02, r^2= 3.4D+00
+ Vector   28  Occ=0.000000D+00  E= 9.430131D-01
+              MO Center= -4.0D-02,  5.3D-01,  5.7D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.040589  1 C  px                 9     -0.686506  1 C  pz         
-     3     -0.575737  1 C  px                35     -0.494818  6 Cl px         
-    31      0.485850  6 Cl px                21     -0.446003  4 H  s          
-    23      0.417240  5 H  s                  5      0.374715  1 C  pz         
-    37      0.332562  6 Cl pz                33     -0.327800  6 Cl pz         
+     7      1.048413  1 C  px                 9     -0.689417  1 C  pz         
+     3     -0.578625  1 C  px                35     -0.484868  6 Cl px         
+    31      0.474919  6 Cl px                21     -0.449303  4 H  s          
+    23      0.420890  5 H  s                  5      0.375810  1 C  pz         
+    37      0.324941  6 Cl pz                33     -0.319574  6 Cl pz         
 
 
  center of mass
  --------------
- x =   0.14030754 y =   0.15627485 z =   0.27709725
+ x =   0.14032463 y =   0.15626560 z =   0.27711417
 
  moments of inertia (a.u.)
  ------------------
-         945.065425498698         103.571488467230           0.539512271364
-         103.571488467230          29.465632922982         -25.959293062019
-           0.539512271364         -25.959293062019         952.298130774654
+         945.076625211600         103.570911572484           0.538658312416
+         103.570911572484          29.465911292874         -25.957410213367
+           0.538658312416         -25.957410213367         952.309278523061
 
   Mulliken analysis of the total density
   --------------------------------------
@@ -7488,7 +7343,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     3 H    1     0.72   0.55  0.17
     4 H    1     0.75   0.48  0.27
     5 H    1     0.75   0.48  0.27
-    6 Cl  17    17.96   2.00  1.96  5.91  1.04  2.94  0.99  3.12
+    6 Cl  17    17.97   2.00  1.96  5.91  1.04  2.94  0.99  3.12
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -7497,19 +7352,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.544592      0.000000      4.296701
-     1   0 1 0      1.440250      0.000000      6.728825
-     1   0 0 1     -0.683860      0.000000      8.776533
+     1   1 0 0     -0.544577      0.000000      4.297239
+     1   0 1 0      1.444304      0.000000      6.728514
+     1   0 0 1     -0.684469      0.000000      8.777075
 
-     2   2 0 0    -20.141095      0.000000     12.381894
-     2   1 1 0      2.619032      0.000000    -49.427487
-     2   1 0 1     -0.040962      0.000000      1.049172
-     2   0 2 0    -43.052951      0.000000    453.117831
-     2   0 1 1     -0.736978      0.000000     13.070516
-     2   0 0 2    -20.026364      0.000000     10.645737
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -20.141964      0.000000     12.382032
+     2   1 1 0      2.614828      0.000000    -49.427321
+     2   1 0 1     -0.041839      0.000000      1.049788
+     2   0 2 0    -43.023349      0.000000    453.123087
+     2   0 1 1     -0.736116      0.000000     13.069496
+     2   0 0 2    -20.025426      0.000000     10.646103
 
                               NWChem Gradients Module
                               -----------------------
@@ -7526,42 +7378,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.308813   1.947873  -0.166435    0.044645  -0.065124   0.063234
-   2 F      -0.298407   5.148305   0.653724    0.017161   0.050429   0.041591
-   3 H       0.601580   1.994044   1.386787   -0.065439   0.037611  -0.102739
-   4 H       0.711483   1.536625  -1.859839   -0.003312  -0.016573   0.002078
-   5 H      -2.152697   1.132982  -0.184239    0.007987  -0.014417  -0.004346
-   6 Cl      0.569110  -3.291577   0.267584   -0.001042   0.008075   0.000182
+   1 C      -0.308867   1.947945  -0.166432    0.045575  -0.065498   0.063114
+   2 F      -0.298350   5.148298   0.653740    0.016632   0.050042   0.041640
+   3 H       0.601548   1.993992   1.386751   -0.065407   0.037641  -0.102764
+   4 H       0.711463   1.536629  -1.859854   -0.003354  -0.016518   0.002065
+   5 H      -2.152671   1.133003  -0.184232    0.007655  -0.014594  -0.004336
+   6 Cl      0.569132  -3.291615   0.267608   -0.001102   0.008927   0.000282
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     2
- neb: final energy  -595.68882621413718     
+ neb: final energy  -595.68953880319214     
  neb: running bead                     3
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.36930335    1.58501394   -0.35237684     2.000
+     2    0.06103549    5.34887996    1.32458553     1.720
+     3    0.38970945    2.17242607    1.08073137     1.300
+     4    0.62660254    1.30994649   -2.07865588     1.300
+     5   -2.26077755    0.91440359   -0.41140131     1.300
+     6    0.67498992   -2.86241861    0.53469809     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     19,     0 )       0
+    2 (     25,     0 )       0
+    3 (      8,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     27,     0 )       0
+ number of -cosmo- surface points =      108
+ molecular surface =    108.733 angstrom**2
+ molecular volume  =     67.440 angstrom**3
+ G(cav/disp)       =      1.404 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -7570,31 +7448,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.36910429    1.58493900   -0.35213961     2.000
-     2    0.06104392    5.34886037    1.32452782     1.720
-     3    0.38985057    2.17252144    1.08088793     1.300
-     4    0.62663591    1.30993240   -2.07860767     1.300
-     5   -2.26115949    0.91436203   -0.41179413     1.300
-     6    0.67498989   -2.86236381    0.53470662     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   191 )     191
-    2 (     26,   438 )     438
-    3 (      8,    47 )      47
-    4 (     11,   146 )     146
-    5 (     14,   141 )     141
-    6 (     28,   480 )     480
- number of -cosmo- surface points =      108
- molecular surface =     91.134 angstrom**2
- molecular volume  =     56.456 angstrom**3
- G(cav/disp)       =      1.316 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -7630,7 +7483,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at      15.5s
+ Forming initial guess at      18.8s
 
 
  Loading old vectors from job with title :
@@ -7638,7 +7491,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at      15.5s
+ Starting SCF solution at      18.9s
 
 
 
@@ -7652,277 +7505,265 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.898D+04 #integrals = 1.759D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6083667713  3.49D-03  9.61D-04     15.3
-                 2     -595.6083684517  2.00D-04  9.03D-05     15.4
-                 3     -595.6083691014  2.91D-05  1.38D-05     15.5
-                 4     -595.6083690574  1.51D-06  7.57D-07     15.6
-                 5     -595.6083691588  4.90D-07  2.96D-07     15.6
+                 1     -595.6088913410  3.08D-03  7.85D-04     18.9
+                 2     -595.6088922356  1.31D-04  1.00D-04     19.1
+                 3     -595.6088922454  2.34D-05  1.76D-05     19.3
+                 4     -595.6088922466  4.30D-06  3.14D-06     19.5
+                 5     -595.6088922359  7.79D-07  5.85D-07     19.7
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6083691588
- (electrostatic) solvation energy =       595.6083691588 (******** kcal/mol)
+                 sol phase energy =      -595.6088922359
+ (electrostatic) solvation energy =       595.6088922359 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.608369158778
-      One-electron energy =  -1000.651825870081
-      Two-electron energy =    318.289021153424
- Nuclear repulsion energy =     80.298070528719
-             COSMO energy =      6.456365029160
+         Total SCF energy =   -595.608892235866
+      One-electron energy =  -1000.703837614647
+      Two-electron energy =    318.290808461872
+ Nuclear repulsion energy =     80.297677986202
+             COSMO energy =      6.506458930708
 
-        Time for solution =      0.4s
+        Time for solution =      0.8s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0096
-    2  -25.8859
-    3  -11.2497
-    4  -10.3988
-    5   -7.8620
-    6   -7.8609
-    7   -7.8609
-    8   -1.2998
-    9   -1.0073
-   10   -0.9452
-   11   -0.6779
-   12   -0.6207
-   13   -0.4199
-   14   -0.4047
-   15   -0.4006
-   16   -0.3897
-   17   -0.3892
-   18   -0.3540
-   19    0.1080
-   20    0.3035
-   21    0.3446
-   22    0.4390
-   23    0.7365
-   24    0.8201
-   25    0.8351
-   26    0.9170
-   27    0.9295
-   28    0.9322
+    1 -104.0114
+    2  -25.8866
+    3  -11.2506
+    4  -10.4006
+    5   -7.8638
+    6   -7.8627
+    7   -7.8627
+    8   -1.3006
+    9   -1.0087
+   10   -0.9466
+   11   -0.6789
+   12   -0.6216
+   13   -0.4212
+   14   -0.4056
+   15   -0.4014
+   16   -0.3915
+   17   -0.3912
+   18   -0.3552
+   19    0.1074
+   20    0.3030
+   21    0.3442
+   22    0.4379
+   23    0.7348
+   24    0.8185
+   25    0.8334
+   26    0.9154
+   27    0.9286
+   28    0.9309
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.299779D+00
+ Vector    8  Occ=2.000000D+00  E=-1.300566D+00
               MO Center=  3.1D-02,  2.8D+00,  6.9D-01, r^2= 4.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.816607  2 F  s                 10     -0.251619  2 F  s          
-    11      0.232160  2 F  s          
+    15      0.816657  2 F  s                 10     -0.251628  2 F  s          
+    11      0.232156  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.007305D+00
-              MO Center=  7.5D-02, -2.6D-01,  5.2D-02, r^2= 2.2D+00
+ Vector    9  Occ=2.000000D+00  E=-1.008749D+00
+              MO Center=  7.8D-02, -2.8D-01,  5.5D-02, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.429225  1 C  s                 30      0.387563  6 Cl s          
-    34      0.351233  6 Cl s                 26     -0.315522  6 Cl s          
-     2      0.168187  1 C  s                  1     -0.153220  1 C  s          
+     6      0.425559  1 C  s                 30      0.390692  6 Cl s          
+    34      0.354818  6 Cl s                 26     -0.318250  6 Cl s          
+     2      0.166817  1 C  s                  1     -0.151960  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.452419D-01
-              MO Center=  1.1D-01, -3.8D-01,  9.1D-02, r^2= 2.6D+00
+ Vector   10  Occ=2.000000D+00  E=-9.465990D-01
+              MO Center=  1.1D-01, -3.6D-01,  8.7D-02, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34     -0.433752  6 Cl s                  6      0.426815  1 C  s          
-    30     -0.407083  6 Cl s                 26      0.343954  6 Cl s          
-     2      0.172662  1 C  s                  1     -0.152228  1 C  s          
+     6      0.430441  1 C  s                 34     -0.431089  6 Cl s          
+    30     -0.403868  6 Cl s                 26      0.341399  6 Cl s          
+     2      0.174065  1 C  s                  1     -0.153497  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.779053D-01
-              MO Center= -1.6D-01,  9.2D-01, -8.7D-02, r^2= 1.2D+00
+ Vector   11  Occ=2.000000D+00  E=-6.788623D-01
+              MO Center= -1.6D-01,  9.2D-01, -8.6D-02, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.355538  1 C  pz                19      0.258291  3 H  s          
-     9      0.246679  1 C  pz                 3      0.193950  1 C  px         
+     5      0.355133  1 C  pz                19      0.258365  3 H  s          
+     9      0.246713  1 C  pz                 3      0.194618  1 C  px         
 
- Vector   12  Occ=2.000000D+00  E=-6.207223D-01
-              MO Center= -2.8D-01,  7.2D-01, -3.8D-01, r^2= 1.2D+00
+ Vector   12  Occ=2.000000D+00  E=-6.216419D-01
+              MO Center= -2.8D-01,  7.2D-01, -3.9D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.352132  1 C  px                 7      0.258562  1 C  px         
-    21      0.233349  4 H  s                 23     -0.228988  5 H  s          
-     5     -0.210366  1 C  pz                22      0.165412  4 H  s          
-    24     -0.161617  5 H  s                  9     -0.154435  1 C  pz         
+     3      0.351843  1 C  px                 7      0.257497  1 C  px         
+    21      0.233832  4 H  s                 23     -0.228814  5 H  s          
+     5     -0.211146  1 C  pz                22      0.165092  4 H  s          
+    24     -0.162108  5 H  s                  9     -0.155379  1 C  pz         
 
- Vector   13  Occ=2.000000D+00  E=-4.199352D-01
-              MO Center=  1.7D-01,  1.4D-01,  3.3D-01, r^2= 4.9D+00
+ Vector   13  Occ=2.000000D+00  E=-4.211940D-01
+              MO Center=  1.8D-01,  1.0D-01,  3.3D-01, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.404443  6 Cl py                36      0.382781  6 Cl py         
-    17      0.237566  2 F  py                18      0.210064  2 F  pz         
-     8     -0.198192  1 C  py                13      0.195961  2 F  py         
-    28     -0.192412  6 Cl py                14      0.171993  2 F  pz         
+    32      0.407224  6 Cl py                36      0.386082  6 Cl py         
+    17      0.236627  2 F  py                18      0.204148  2 F  pz         
+     8     -0.196129  1 C  py                13      0.195262  2 F  py         
+    28     -0.193745  6 Cl py                14      0.167310  2 F  pz         
 
- Vector   14  Occ=2.000000D+00  E=-4.046708D-01
-              MO Center=  3.5D-02,  2.7D+00,  6.9D-01, r^2= 7.9D-01
+ Vector   14  Occ=2.000000D+00  E=-4.056113D-01
+              MO Center=  3.6D-02,  2.7D+00,  6.8D-01, r^2= 8.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.538655  2 F  px                12      0.438343  2 F  px         
-    18     -0.315742  2 F  pz                14     -0.256915  2 F  pz         
+    16      0.542236  2 F  px                12      0.441117  2 F  px         
+    18     -0.309305  2 F  pz                14     -0.251719  2 F  pz         
 
- Vector   15  Occ=2.000000D+00  E=-4.005698D-01
-              MO Center=  5.8D-02,  2.4D+00,  6.5D-01, r^2= 2.0D+00
+ Vector   15  Occ=2.000000D+00  E=-4.014431D-01
+              MO Center=  6.2D-02,  2.4D+00,  6.5D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.414270  2 F  pz                14      0.337471  2 F  pz         
-    17     -0.313831  2 F  py                16      0.288799  2 F  px         
-    13     -0.261869  2 F  py                20      0.249224  3 H  s          
-    12      0.236210  2 F  px                 6     -0.222867  1 C  s          
+    18      0.416739  2 F  pz                14      0.339567  2 F  pz         
+    17     -0.312393  2 F  py                16      0.279015  2 F  px         
+    13     -0.260528  2 F  py                20      0.247945  3 H  s          
+    12      0.228208  2 F  px                 6     -0.222386  1 C  s          
 
- Vector   16  Occ=2.000000D+00  E=-3.897160D-01
-              MO Center=  3.3D-01, -1.2D+00,  3.1D-01, r^2= 2.4D+00
+ Vector   16  Occ=2.000000D+00  E=-3.915114D-01
+              MO Center=  3.3D-01, -1.2D+00,  3.1D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.485870  6 Cl pz                33      0.481490  6 Cl pz         
-    35      0.253121  6 Cl px                31      0.250260  6 Cl px         
-    29     -0.228162  6 Cl pz         
+    37      0.522098  6 Cl pz                33      0.517194  6 Cl pz         
+    29     -0.245088  6 Cl pz                35      0.160135  6 Cl px         
+    31      0.157778  6 Cl px         
 
- Vector   17  Occ=2.000000D+00  E=-3.892155D-01
-              MO Center=  3.5D-01, -1.4D+00,  2.8D-01, r^2= 1.6D+00
+ Vector   17  Occ=2.000000D+00  E=-3.912342D-01
+              MO Center=  3.4D-01, -1.4D+00,  2.9D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.494660  6 Cl px                31      0.491631  6 Cl px         
-    37     -0.266240  6 Cl pz                33     -0.264569  6 Cl pz         
-    27     -0.232785  6 Cl px         
+    35      0.531054  6 Cl px                31      0.527134  6 Cl px         
+    27     -0.249664  6 Cl px                37     -0.176097  6 Cl pz         
+    33     -0.174998  6 Cl pz         
 
- Vector   18  Occ=2.000000D+00  E=-3.539754D-01
+ Vector   18  Occ=2.000000D+00  E=-3.551745D-01
               MO Center=  1.5D-01,  1.2D+00,  5.4D-01, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.439271  2 F  py                36     -0.376411  6 Cl py         
-    13      0.353249  2 F  py                32     -0.334415  6 Cl py         
-    18      0.230306  2 F  pz                14      0.181655  2 F  pz         
-    28      0.160370  6 Cl py         
+    17      0.440996  2 F  py                36     -0.373715  6 Cl py         
+    13      0.354673  2 F  py                32     -0.331785  6 Cl py         
+    18      0.232150  2 F  pz                14      0.183291  2 F  pz         
+    28      0.159090  6 Cl py         
 
- Vector   19  Occ=0.000000D+00  E= 1.080316D-01
+ Vector   19  Occ=0.000000D+00  E= 1.073944D-01
               MO Center= -1.5D-01,  8.2D-01, -1.0D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.679812  1 C  py                 4      0.421779  1 C  py         
-    36      0.297258  6 Cl py                32      0.194296  6 Cl py         
-    17      0.183333  2 F  py                 7     -0.178170  1 C  px         
-     9     -0.153578  1 C  pz         
+     8      0.679924  1 C  py                 4      0.422113  1 C  py         
+    36      0.296266  6 Cl py                32      0.194045  6 Cl py         
+    17      0.183247  2 F  py                 7     -0.178600  1 C  px         
+     9     -0.152375  1 C  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.035346D-01
-              MO Center= -4.1D-01,  5.6D-01, -6.7D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 3.030137D-01
+              MO Center= -4.2D-01,  5.6D-01, -6.7D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.095739  1 C  s                 22     -1.391795  4 H  s          
-    24     -1.360088  5 H  s                  9     -0.534623  1 C  pz         
-     8     -0.345044  1 C  py                20     -0.279678  3 H  s          
-     7     -0.242822  1 C  px         
+     6      2.097410  1 C  s                 22     -1.385966  4 H  s          
+    24     -1.364878  5 H  s                  9     -0.530768  1 C  pz         
+     8     -0.344575  1 C  py                20     -0.282370  3 H  s          
+     7     -0.245731  1 C  px         
 
- Vector   21  Occ=0.000000D+00  E= 3.446477D-01
-              MO Center= -4.4D-01,  5.9D-01, -6.3D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.441858D-01
+              MO Center= -4.4D-01,  5.9D-01, -6.4D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.539219  5 H  s                 22      1.508309  4 H  s          
-     7     -1.212373  1 C  px                 9      0.702296  1 C  pz         
-     3     -0.264452  1 C  px                 8     -0.166252  1 C  py         
-     5      0.153224  1 C  pz         
+    24     -1.534921  5 H  s                 22      1.513088  4 H  s          
+     7     -1.211108  1 C  px                 9      0.704564  1 C  pz         
+     3     -0.264542  1 C  px                 8     -0.165116  1 C  py         
+     5      0.153852  1 C  pz         
 
- Vector   22  Occ=0.000000D+00  E= 4.390133D-01
+ Vector   22  Occ=0.000000D+00  E= 4.379333D-01
               MO Center=  2.9D-01,  1.1D+00,  7.2D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.921261  3 H  s                  6     -1.501002  1 C  s          
-     9     -1.447397  1 C  pz                 7     -0.778401  1 C  px         
-     8     -0.594909  1 C  py                24     -0.503047  5 H  s          
-    22     -0.467264  4 H  s                 15     -0.233862  2 F  s          
-    17      0.193748  2 F  py                 5     -0.174798  1 C  pz         
+    20      2.921083  3 H  s                  6     -1.499113  1 C  s          
+     9     -1.448088  1 C  pz                 7     -0.778725  1 C  px         
+     8     -0.595225  1 C  py                24     -0.504436  5 H  s          
+    22     -0.468043  4 H  s                 15     -0.233761  2 F  s          
+    17      0.193742  2 F  py                 5     -0.174421  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.364521D-01
+ Vector   23  Occ=0.000000D+00  E= 7.347954D-01
               MO Center=  4.3D-01, -1.7D+00,  3.6D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.735960  6 Cl s                 34     -1.608026  6 Cl s          
-    26     -0.411620  6 Cl s                  6     -0.336270  1 C  s          
-    32     -0.321574  6 Cl py                36      0.293115  6 Cl py         
-    20      0.180140  3 H  s          
+    30      1.737344  6 Cl s                 34     -1.609528  6 Cl s          
+    26     -0.411903  6 Cl s                  6     -0.336705  1 C  s          
+    32     -0.320991  6 Cl py                36      0.292286  6 Cl py         
+    20      0.179317  3 H  s          
 
- Vector   24  Occ=0.000000D+00  E= 8.200881D-01
-              MO Center=  8.9D-02, -6.3D-01,  2.6D-02, r^2= 3.1D+00
+ Vector   24  Occ=0.000000D+00  E= 8.184876D-01
+              MO Center=  9.0D-02, -6.3D-01,  3.0D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.951016  1 C  pz                33     -0.813810  6 Cl pz         
-    37      0.708346  6 Cl pz                 7      0.446594  1 C  px         
-    20     -0.447752  3 H  s                 19     -0.398728  3 H  s          
-     8      0.389214  1 C  py                32     -0.387275  6 Cl py         
-     5     -0.348283  1 C  pz                36      0.344727  6 Cl py         
+     9      0.950078  1 C  pz                33     -0.821956  6 Cl pz         
+    37      0.716039  6 Cl pz                20     -0.445669  3 H  s          
+     7      0.438097  1 C  px                19     -0.396375  3 H  s          
+     8      0.385835  1 C  py                32     -0.381460  6 Cl py         
+     5     -0.348202  1 C  pz                36      0.339374  6 Cl py         
 
- Vector   25  Occ=0.000000D+00  E= 8.351057D-01
-              MO Center=  2.4D-01, -8.2D-01,  1.9D-01, r^2= 3.0D+00
+ Vector   25  Occ=0.000000D+00  E= 8.333866D-01
+              MO Center=  2.5D-01, -8.4D-01,  1.9D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.927841  6 Cl px                35     -0.830756  6 Cl px         
-     7     -0.671521  1 C  px                33     -0.465182  6 Cl pz         
-    37      0.418213  6 Cl pz                 3      0.302563  1 C  px         
-     9      0.296313  1 C  pz                23     -0.295206  5 H  s          
-    21      0.284313  4 H  s                 27     -0.270958  6 Cl px         
+    31      0.935996  6 Cl px                35     -0.838754  6 Cl px         
+     7     -0.668345  1 C  px                33     -0.459441  6 Cl pz         
+    37      0.413468  6 Cl pz                 3      0.299288  1 C  px         
+    23     -0.293930  5 H  s                  9      0.283912  1 C  pz         
+    21      0.279298  4 H  s                 27     -0.273300  6 Cl px         
 
- Vector   26  Occ=0.000000D+00  E= 9.169681D-01
-              MO Center=  1.8D-01, -6.9D-01,  1.1D-01, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 9.154218D-01
+              MO Center=  1.8D-01, -7.1D-01,  1.1D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37     -0.699783  6 Cl pz                 9      0.692123  1 C  pz         
-    33      0.672453  6 Cl pz                36      0.601708  6 Cl py         
-    32     -0.587796  6 Cl py                35     -0.534216  6 Cl px         
-    31      0.513348  6 Cl px                 8      0.490282  1 C  py         
-     7      0.424366  1 C  px                19     -0.409683  3 H  s          
+    37     -0.696948  6 Cl pz                 9      0.685021  1 C  pz         
+    33      0.669236  6 Cl pz                36      0.630232  6 Cl py         
+    32     -0.614229  6 Cl py                35     -0.520676  6 Cl px         
+    31      0.500260  6 Cl px                 8      0.490524  1 C  py         
+    19     -0.407329  3 H  s                  7      0.397773  1 C  px         
 
- Vector   27  Occ=0.000000D+00  E= 9.294579D-01
-              MO Center= -7.5D-03,  2.2D-01,  4.9D-02, r^2= 3.5D+00
+ Vector   27  Occ=0.000000D+00  E= 9.285701D-01
+              MO Center= -2.3D-03,  2.3D-01,  3.9D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.110525  1 C  px                 3     -0.594170  1 C  px         
-    35     -0.593182  6 Cl px                31      0.543634  6 Cl px         
-     9     -0.527037  1 C  pz                23      0.449133  5 H  s          
-    37      0.368396  6 Cl pz                21     -0.352759  4 H  s          
-    33     -0.341651  6 Cl pz                 5      0.298646  1 C  pz         
+     7      1.140219  1 C  px                 3     -0.607436  1 C  px         
+    35     -0.595012  6 Cl px                31      0.544716  6 Cl px         
+     9     -0.473277  1 C  pz                23      0.461988  5 H  s          
+    21     -0.339946  4 H  s                 37      0.338071  6 Cl pz         
+    33     -0.312650  6 Cl pz                 5      0.274093  1 C  pz         
 
- Vector   28  Occ=0.000000D+00  E= 9.322095D-01
-              MO Center=  6.8D-03, -3.9D-01, -6.3D-02, r^2= 3.5D+00
+ Vector   28  Occ=0.000000D+00  E= 9.308595D-01
+              MO Center= -1.4D-04, -3.6D-01, -6.1D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.007998  1 C  pz                36     -0.970490  6 Cl py         
-    32      0.878556  6 Cl py                34     -0.484960  6 Cl s          
-     5     -0.454217  1 C  pz                30      0.430367  6 Cl s          
-     7      0.412788  1 C  px                21      0.377628  4 H  s          
-    37     -0.318258  6 Cl pz                33      0.294601  6 Cl pz         
+     9      1.042757  1 C  pz                36     -0.948701  6 Cl py         
+    32      0.858248  6 Cl py                 5     -0.472588  1 C  pz         
+    34     -0.473420  6 Cl s                 30      0.419968  6 Cl s          
+    21      0.389691  4 H  s                  7      0.373213  1 C  px         
+    37     -0.346504  6 Cl pz                33      0.320866  6 Cl pz         
 
 
  center of mass
  --------------
- x =   0.27655447 y =   0.36202992 z =   0.55392614
+ x =   0.27652057 y =   0.36202000 z =   0.55389920
 
  moments of inertia (a.u.)
  ------------------
-         887.835452144587          75.689228052321          -5.198467801921
-          75.689228052321          47.413428605620         -59.787863279379
-          -5.198467801921         -59.787863279379         876.548122701862
+         887.859632922851          75.694564716944          -5.200594468943
+          75.694564716944          47.420760196668         -59.790080181837
+          -5.200594468943         -59.790080181837         876.567263059300
 
   Mulliken analysis of the total density
   --------------------------------------
@@ -7943,19 +7784,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.874612      0.000000      8.564925
-     1   0 1 0     -0.751076      0.000000     13.386008
-     1   0 0 1     -1.744639      0.000000     17.488411
+     1   1 0 0     -0.873271      0.000000      8.563862
+     1   0 1 0     -0.742838      0.000000     13.385663
+     1   0 0 1     -1.746892      0.000000     17.487550
 
-     2   2 0 0    -19.692449      0.000000     14.253856
-     2   1 1 0      1.233097      0.000000    -33.816250
-     2   1 0 1     -0.365323      0.000000      7.693200
-     2   0 2 0    -47.230584      0.000000    419.119938
-     2   0 1 1     -4.269919      0.000000     33.643675
-     2   0 0 2    -20.923719      0.000000     27.052372
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -19.694858      0.000000     14.252851
+     2   1 1 0      1.234223      0.000000    -33.819458
+     2   1 0 1     -0.366427      0.000000      7.692760
+     2   0 2 0    -47.234800      0.000000    419.128281
+     2   0 1 1     -4.279495      0.000000     33.643996
+     2   0 0 2    -20.922678      0.000000     27.054135
 
                               NWChem Gradients Module
                               -----------------------
@@ -7972,42 +7810,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.369104   1.584939  -0.352140    0.066195   0.079853   0.134926
-   2 F       0.061044   5.348860   1.324528    0.009026   0.009811   0.018262
-   3 H       0.389851   2.172521   1.080888   -0.083162  -0.052751  -0.156095
-   4 H       0.626636   1.309932  -2.078608   -0.003164  -0.018426   0.005121
-   5 H      -2.261159   0.914362  -0.411794    0.011015  -0.016926  -0.002870
-   6 Cl      0.674990  -2.862364   0.534707    0.000090  -0.001561   0.000656
+   1 C      -0.369303   1.585014  -0.352377    0.066819   0.078729   0.136419
+   2 F       0.061035   5.348880   1.324586    0.008893   0.009034   0.017233
+   3 H       0.389709   2.172426   1.080731   -0.083431  -0.052424  -0.156406
+   4 H       0.626603   1.309946  -2.078656   -0.003334  -0.018367   0.005105
+   5 H      -2.260778   0.914404  -0.411401    0.011244  -0.016773  -0.002866
+   6 Cl      0.674990  -2.862419   0.534698   -0.000190  -0.000199   0.000514
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     3
- neb: final energy  -595.60836915877826     
+ neb: final energy  -595.60889223586594     
  neb: running bead                     4
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.42966550    1.22884532   -0.53614746     2.000
+     2    0.42154243    5.54631727    1.99622034     1.720
+     3    0.17607449    2.34793446    0.77090959     1.300
+     4    0.54085075    1.08198006   -2.29678957     1.300
+     5   -2.36767693    0.69476344   -0.63921235     1.300
+     6    0.78113127   -2.43158911    0.80260042     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     19,     0 )       0
+    2 (     29,     0 )       0
+    3 (      7,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      110
+ molecular surface =    104.522 angstrom**2
+ molecular volume  =     64.703 angstrom**3
+ G(cav/disp)       =      1.383 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -8016,31 +7880,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.42983516    1.23038504   -0.53686417     2.000
-     2    0.42175255    5.54634685    1.99696904     1.720
-     3    0.17597698    2.34828377    0.77077312     1.300
-     4    0.54083907    1.08167712   -2.29713052     1.300
-     5   -2.36771646    0.69461824   -0.63948672     1.300
-     6    0.78123954   -2.43305959    0.80332022     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     23,   196 )     196
-    2 (     28,   475 )     475
-    3 (      3,     7 )       7
-    4 (     13,   154 )     154
-    5 (     14,   150 )     150
-    6 (     27,   459 )     459
- number of -cosmo- surface points =      108
- molecular surface =     91.180 angstrom**2
- molecular volume  =     56.435 angstrom**3
- G(cav/disp)       =      1.316 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -8076,7 +7915,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at      16.4s
+ Forming initial guess at      19.9s
 
 
  Loading old vectors from job with title :
@@ -8084,7 +7923,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at      16.4s
+ Starting SCF solution at      19.9s
 
 
 
@@ -8098,284 +7937,273 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.853D+04 #integrals = 1.752D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6299846495  3.04D-03  1.18D-03     16.3
-                 2     -595.6299865379  6.78D-05  5.17D-05     16.3
-                 3     -595.6299865631  9.34D-06  6.57D-06     16.4
-                 4     -595.6299867539  2.86D-06  1.57D-06     16.5
-                 5     -595.6299868349  4.77D-07  2.62D-07     16.6
+                 1     -595.6301871363  3.59D-03  1.33D-03     19.9
+                 2     -595.6301882834  1.56D-04  1.32D-04     20.1
+                 3     -595.6301882918  3.46D-05  3.03D-05     20.3
+                 4     -595.6301882914  7.80D-06  6.87D-06     20.5
+                 5     -595.6301882951  1.76D-06  1.56D-06     20.6
+                 6     -595.6301882945  3.96D-07  3.45D-07     20.7
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6299868349
- (electrostatic) solvation energy =       595.6299868349 (******** kcal/mol)
+                 sol phase energy =      -595.6301882945
+ (electrostatic) solvation energy =       595.6301882945 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.629986834943
-      One-electron energy =  -1001.976341646373
-      Two-electron energy =    318.913728157651
- Nuclear repulsion energy =     81.015978920108
-             COSMO energy =      6.416647733672
+         Total SCF energy =   -595.630188294484
+      One-electron energy =  -1002.057206485283
+      Two-electron energy =    318.936047410510
+ Nuclear repulsion energy =     81.042153483058
+             COSMO energy =      6.448817297231
 
-        Time for solution =      0.4s
+        Time for solution =      0.8s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0566
-    2  -25.8090
-    3  -11.2327
-    4  -10.4470
-    5   -7.9104
-    6   -7.9081
-    7   -7.9081
-    8   -1.2368
-    9   -1.0524
-   10   -0.9361
-   11   -0.6495
-   12   -0.6144
-   13   -0.4476
-   14   -0.4232
-   15   -0.4211
-   16   -0.3459
-   17   -0.3451
-   18   -0.3306
-   19    0.1202
-   20    0.3041
-   21    0.3429
-   22    0.4996
-   23    0.7296
-   24    0.8062
-   25    0.8165
-   26    0.8806
-   27    0.9335
-   28    0.9348
+    1 -104.0577
+    2  -25.8098
+    3  -11.2336
+    4  -10.4481
+    5   -7.9116
+    6   -7.9092
+    7   -7.9092
+    8   -1.2376
+    9   -1.0536
+   10   -0.9370
+   11   -0.6501
+   12   -0.6156
+   13   -0.4488
+   14   -0.4242
+   15   -0.4223
+   16   -0.3469
+   17   -0.3458
+   18   -0.3314
+   19    0.1196
+   20    0.3029
+   21    0.3419
+   22    0.4995
+   23    0.7287
+   24    0.8054
+   25    0.8154
+   26    0.8795
+   27    0.9325
+   28    0.9341
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.236782D+00
+ Vector    8  Occ=2.000000D+00  E=-1.237618D+00
               MO Center=  2.2D-01,  2.9D+00,  1.1D+00, r^2= 3.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.825780  2 F  s                 10     -0.252780  2 F  s          
-    11      0.229338  2 F  s          
+    15      0.825836  2 F  s                 10     -0.252787  2 F  s          
+    11      0.229324  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.052391D+00
+ Vector    9  Occ=2.000000D+00  E=-1.053629D+00
               MO Center=  2.0D-01, -6.6D-01,  1.9D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.479317  6 Cl s                 34      0.410067  6 Cl s          
-    26     -0.385264  6 Cl s                  6      0.351699  1 C  s          
+    30      0.479487  6 Cl s                 34      0.410113  6 Cl s          
+    26     -0.385394  6 Cl s                  6      0.351412  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.361141D-01
-              MO Center= -3.7D-02,  9.8D-02, -7.0D-02, r^2= 2.2D+00
+ Vector   10  Occ=2.000000D+00  E=-9.369599D-01
+              MO Center= -3.9D-02,  9.8D-02, -7.1D-02, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.548938  1 C  s                 34     -0.352778  6 Cl s          
-    30     -0.319694  6 Cl s                 26      0.267271  6 Cl s          
-     2      0.192826  1 C  s                  1     -0.181944  1 C  s          
+     6      0.549228  1 C  s                 34     -0.352662  6 Cl s          
+    30     -0.319497  6 Cl s                 26      0.267089  6 Cl s          
+     2      0.192802  1 C  s                  1     -0.181980  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.494956D-01
+ Vector   11  Occ=2.000000D+00  E=-6.500620D-01
               MO Center= -1.8D-01,  7.6D-01, -1.6D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.323309  1 C  pz                19      0.255190  3 H  s          
-     9      0.252551  1 C  pz                 4      0.213312  1 C  py         
-     3      0.165042  1 C  px                 8      0.163233  1 C  py         
+     5      0.322571  1 C  pz                19      0.255165  3 H  s          
+     9      0.251916  1 C  pz                 4      0.213598  1 C  py         
+     3      0.166359  1 C  px                 8      0.163749  1 C  py         
 
- Vector   12  Occ=2.000000D+00  E=-6.143609D-01
-              MO Center= -3.1D-01,  5.2D-01, -4.7D-01, r^2= 1.3D+00
+ Vector   12  Occ=2.000000D+00  E=-6.155824D-01
+              MO Center= -3.1D-01,  5.2D-01, -4.8D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.342921  1 C  px                 7      0.263082  1 C  px         
-    21      0.228192  4 H  s                 23     -0.222971  5 H  s          
-     5     -0.203326  1 C  pz                22      0.163623  4 H  s          
-    24     -0.160227  5 H  s                  9     -0.156520  1 C  pz         
+     3      0.341974  1 C  px                 7      0.261681  1 C  px         
+    21      0.228811  4 H  s                 23     -0.222537  5 H  s          
+     5     -0.204421  1 C  pz                22      0.164125  4 H  s          
+    24     -0.161073  5 H  s                  9     -0.157825  1 C  pz         
 
- Vector   13  Occ=2.000000D+00  E=-4.476174D-01
+ Vector   13  Occ=2.000000D+00  E=-4.487903D-01
               MO Center=  2.7D-01, -8.2D-01,  2.8D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.472387  6 Cl py                36      0.420855  6 Cl py         
-    28     -0.224077  6 Cl py                 8     -0.180172  1 C  py         
-     4     -0.154026  1 C  py         
+    32      0.471572  6 Cl py                36      0.419490  6 Cl py         
+    28     -0.223666  6 Cl py                 8     -0.180666  1 C  py         
+     4     -0.154378  1 C  py         
 
- Vector   14  Occ=2.000000D+00  E=-4.231621D-01
+ Vector   14  Occ=2.000000D+00  E=-4.242098D-01
               MO Center=  4.0D-01, -1.2D+00,  4.2D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.476454  6 Cl pz                37      0.449693  6 Cl pz         
-    31      0.271165  6 Cl px                35      0.256290  6 Cl px         
-    29     -0.222642  6 Cl pz                32      0.195469  6 Cl py         
-    36      0.184470  6 Cl py         
+    33      0.483275  6 Cl pz                37      0.456069  6 Cl pz         
+    31      0.258722  6 Cl px                35      0.244383  6 Cl px         
+    29     -0.225809  6 Cl pz                32      0.196028  6 Cl py         
+    36      0.184604  6 Cl py         
 
- Vector   15  Occ=2.000000D+00  E=-4.210823D-01
+ Vector   15  Occ=2.000000D+00  E=-4.222825D-01
               MO Center=  3.9D-01, -1.2D+00,  4.0D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.494865  6 Cl px                35      0.467290  6 Cl px         
-    33     -0.302619  6 Cl pz                37     -0.285525  6 Cl pz         
-    27     -0.230988  6 Cl px         
+    31      0.500871  6 Cl px                35      0.473139  6 Cl px         
+    33     -0.291236  6 Cl pz                37     -0.274829  6 Cl pz         
+    27     -0.233802  6 Cl px         
 
- Vector   16  Occ=2.000000D+00  E=-3.458979D-01
+ Vector   16  Occ=2.000000D+00  E=-3.469330D-01
               MO Center=  2.2D-01,  2.9D+00,  1.1D+00, r^2= 4.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.610991  2 F  px                12      0.484039  2 F  px         
-    18     -0.202071  2 F  pz                14     -0.160765  2 F  pz         
+    16      0.583850  2 F  px                12      0.462445  2 F  px         
+    18     -0.266891  2 F  pz                14     -0.211733  2 F  pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.450510D-01
+ Vector   17  Occ=2.000000D+00  E=-3.458111D-01
               MO Center=  2.2D-01,  2.9D+00,  1.1D+00, r^2= 5.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.563110  2 F  pz                14      0.444191  2 F  pz         
-    17     -0.237081  2 F  py                16      0.199197  2 F  px         
-    13     -0.192319  2 F  py                12      0.157119  2 F  px         
+    18      0.534590  2 F  pz                14      0.421533  2 F  pz         
+    16      0.267800  2 F  px                17     -0.235254  2 F  py         
+    12      0.211560  2 F  px                13     -0.190953  2 F  py         
 
- Vector   18  Occ=2.000000D+00  E=-3.306470D-01
+ Vector   18  Occ=2.000000D+00  E=-3.314411D-01
               MO Center=  2.1D-01,  2.7D+00,  9.9D-01, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.550809  2 F  py                13      0.448975  2 F  py         
-    20     -0.338769  3 H  s                  6      0.314284  1 C  s          
-    18      0.225326  2 F  pz                14      0.183590  2 F  pz         
-     9      0.175646  1 C  pz         
+    17      0.549678  2 F  py                13      0.448042  2 F  py         
+    20     -0.337107  3 H  s                  6      0.313225  1 C  s          
+    18      0.227469  2 F  pz                14      0.185307  2 F  pz         
+     9      0.174988  1 C  pz         
 
- Vector   19  Occ=0.000000D+00  E= 1.201623D-01
-              MO Center= -6.9D-02,  1.8D-01, -1.1D-01, r^2= 2.4D+00
+ Vector   19  Occ=0.000000D+00  E= 1.195994D-01
+              MO Center= -6.8D-02,  1.8D-01, -1.1D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.754233  1 C  py                36      0.514412  6 Cl py         
-     4      0.352711  1 C  py                 6     -0.335913  1 C  s          
-    34      0.267186  6 Cl s                 32      0.261148  6 Cl py         
-     9     -0.257765  1 C  pz                 7     -0.244497  1 C  px         
-    37     -0.181318  6 Cl pz                35     -0.165101  6 Cl px         
+     8      0.755153  1 C  py                36      0.515779  6 Cl py         
+     4      0.352591  1 C  py                 6     -0.339664  1 C  s          
+    34      0.268598  6 Cl s                 32      0.261447  6 Cl py         
+     9     -0.257051  1 C  pz                 7     -0.244220  1 C  px         
+    37     -0.181774  6 Cl pz                35     -0.165548  6 Cl px         
 
- Vector   20  Occ=0.000000D+00  E= 3.041140D-01
-              MO Center= -4.8D-01,  4.5D-01, -7.8D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 3.028979D-01
+              MO Center= -4.9D-01,  4.5D-01, -7.8D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.041021  1 C  s                 22     -1.384319  4 H  s          
-    24     -1.386568  5 H  s                  9     -0.636008  1 C  pz         
-     7     -0.333399  1 C  px                 8     -0.221892  1 C  py         
-    20     -0.162322  3 H  s                 30      0.151299  6 Cl s          
+     6      2.039201  1 C  s                 24     -1.390381  5 H  s          
+    22     -1.381273  4 H  s                  9     -0.636899  1 C  pz         
+     7     -0.336888  1 C  px                 8     -0.221655  1 C  py         
+    20     -0.158906  3 H  s                 30      0.151656  6 Cl s          
 
- Vector   21  Occ=0.000000D+00  E= 3.429452D-01
+ Vector   21  Occ=0.000000D+00  E= 3.419026D-01
               MO Center= -4.7D-01,  4.7D-01, -7.6D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.526708  4 H  s                 24     -1.527314  5 H  s          
-     7     -1.242854  1 C  px                 9      0.712813  1 C  pz         
-     3     -0.251727  1 C  px                 8     -0.163520  1 C  py         
+    22      1.529389  4 H  s                 24     -1.524471  5 H  s          
+     7     -1.242008  1 C  px                 9      0.714071  1 C  pz         
+     3     -0.251891  1 C  px                 8     -0.162893  1 C  py         
 
- Vector   22  Occ=0.000000D+00  E= 4.996412D-01
+ Vector   22  Occ=0.000000D+00  E= 4.994901D-01
               MO Center=  1.4D-01,  1.2D+00,  4.9D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.707129  3 H  s                  6     -1.398913  1 C  s          
-     9     -1.235457  1 C  pz                 8     -0.945525  1 C  py         
-     7     -0.591621  1 C  px                24     -0.416943  5 H  s          
-    22     -0.397151  4 H  s                 15     -0.305804  2 F  s          
-    17      0.301820  2 F  py                 5     -0.176984  1 C  pz         
+    20      2.706417  3 H  s                  6     -1.401135  1 C  s          
+     9     -1.234568  1 C  pz                 8     -0.945564  1 C  py         
+     7     -0.591181  1 C  px                24     -0.415775  5 H  s          
+    22     -0.394017  4 H  s                 15     -0.305777  2 F  s          
+    17      0.301631  2 F  py                 5     -0.175927  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.296206D-01
+ Vector   23  Occ=0.000000D+00  E= 7.287271D-01
               MO Center=  5.2D-01, -1.6D+00,  5.5D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.700727  6 Cl s                 34     -1.635409  6 Cl s          
-    32     -0.413846  6 Cl py                26     -0.391712  6 Cl s          
-    36      0.322105  6 Cl py                 6     -0.269919  1 C  s          
-    20      0.189452  3 H  s                  8     -0.182983  1 C  py         
-    33      0.173372  6 Cl pz                31      0.152866  6 Cl px         
+    30      1.701025  6 Cl s                 34     -1.636305  6 Cl s          
+    32     -0.414980  6 Cl py                26     -0.391685  6 Cl s          
+    36      0.322494  6 Cl py                 6     -0.269650  1 C  s          
+    20      0.190082  3 H  s                  8     -0.183535  1 C  py         
+    33      0.173169  6 Cl pz         
 
- Vector   24  Occ=0.000000D+00  E= 8.061825D-01
+ Vector   24  Occ=0.000000D+00  E= 8.053794D-01
               MO Center=  2.4D-01, -7.8D-01,  2.4D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.825906  6 Cl pz                37     -0.705196  6 Cl pz         
-    32      0.574677  6 Cl py                36     -0.557576  6 Cl py         
-     9     -0.552537  1 C  pz                 8     -0.485184  1 C  py         
-    19      0.343988  3 H  s                 31      0.345458  6 Cl px         
-    35     -0.285373  6 Cl px                20      0.281502  3 H  s          
+    33      0.834491  6 Cl pz                37     -0.713415  6 Cl pz         
+    32      0.570556  6 Cl py                 9     -0.552451  1 C  pz         
+    36     -0.553585  6 Cl py                 8     -0.481347  1 C  py         
+    19      0.342362  3 H  s                 31      0.334879  6 Cl px         
+    20      0.278957  3 H  s                 35     -0.276113  6 Cl px         
 
- Vector   25  Occ=0.000000D+00  E= 8.165407D-01
+ Vector   25  Occ=0.000000D+00  E= 8.154169D-01
               MO Center=  3.2D-01, -9.3D-01,  3.2D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.983697  6 Cl px                35     -0.889067  6 Cl px         
-    33     -0.516961  6 Cl pz                37      0.470911  6 Cl pz         
-     7     -0.437049  1 C  px                27     -0.285371  6 Cl px         
-    23     -0.235333  5 H  s                 21      0.232245  4 H  s          
-     3      0.228286  1 C  px                 9      0.223551  1 C  pz         
+    31      0.990031  6 Cl px                35     -0.894931  6 Cl px         
+    33     -0.505412  6 Cl pz                37      0.460642  6 Cl pz         
+     7     -0.439293  1 C  px                27     -0.287198  6 Cl px         
+    23     -0.236700  5 H  s                 21      0.229791  4 H  s          
+     3      0.228553  1 C  px                 9      0.213748  1 C  pz         
 
- Vector   26  Occ=0.000000D+00  E= 8.805655D-01
+ Vector   26  Occ=0.000000D+00  E= 8.794687D-01
               MO Center=  1.2D-01, -5.2D-01,  8.4D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.009867  6 Cl py                34      0.957873  6 Cl s          
-     8      0.946179  1 C  py                32     -0.718393  6 Cl py         
-    37     -0.701168  6 Cl pz                30     -0.691472  6 Cl s          
-    33      0.567559  6 Cl pz                35     -0.533646  6 Cl px         
-    31      0.421514  6 Cl px                 4     -0.407837  1 C  py         
+    36      1.015238  6 Cl py                34      0.960717  6 Cl s          
+     8      0.947751  1 C  py                32     -0.721986  6 Cl py         
+    37     -0.700427  6 Cl pz                30     -0.692477  6 Cl s          
+    33      0.566242  6 Cl pz                35     -0.529899  6 Cl px         
+    31      0.417063  6 Cl px                 4     -0.408017  1 C  py         
 
- Vector   27  Occ=0.000000D+00  E= 9.334796D-01
-              MO Center= -5.3D-02,  3.5D-01, -3.3D-02, r^2= 2.9D+00
+ Vector   27  Occ=0.000000D+00  E= 9.324800D-01
+              MO Center= -6.2D-02,  3.5D-01, -2.8D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.199351  1 C  px                 9     -0.660694  1 C  pz         
-     3     -0.629819  1 C  px                35     -0.587106  6 Cl px         
-    31      0.452082  6 Cl px                23      0.448440  5 H  s          
-    21     -0.437525  4 H  s                  5      0.349412  1 C  pz         
-    37      0.335093  6 Cl pz                33     -0.261354  6 Cl pz         
+     7      1.181945  1 C  px                 9     -0.695605  1 C  pz         
+     3     -0.620771  1 C  px                35     -0.582310  6 Cl px         
+    31      0.447426  6 Cl px                21     -0.444945  4 H  s          
+    23      0.442351  5 H  s                  5      0.365970  1 C  pz         
+    37      0.346245  6 Cl pz                33     -0.269883  6 Cl pz         
 
- Vector   28  Occ=0.000000D+00  E= 9.348393D-01
-              MO Center= -8.6D-02,  5.0D-02, -1.6D-01, r^2= 3.1D+00
+ Vector   28  Occ=0.000000D+00  E= 9.340821D-01
+              MO Center= -7.7D-02,  5.3D-02, -1.7D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.283212  1 C  pz                 7      0.664540  1 C  px         
-    36     -0.656136  6 Cl py                 5     -0.592507  1 C  pz         
-    32      0.492288  6 Cl py                 8      0.480075  1 C  py         
-    37     -0.459050  6 Cl pz                19     -0.404649  3 H  s          
-    33      0.366718  6 Cl pz                34     -0.336967  6 Cl s          
+     9      1.264165  1 C  pz                 7      0.697158  1 C  px         
+    36     -0.654937  6 Cl py                 5     -0.582819  1 C  pz         
+    32      0.491231  6 Cl py                 8      0.487101  1 C  py         
+    37     -0.450522  6 Cl pz                19     -0.405362  3 H  s          
+    33      0.359314  6 Cl pz                34     -0.333797  6 Cl s          
 
 
  center of mass
  --------------
- x =   0.41324151 y =   0.56836473 z =   0.83207183
+ x =   0.41316045 y =   0.56883554 z =   0.83163646
 
  moments of inertia (a.u.)
  ------------------
-         854.890533331996          45.229878621355         -17.404406243729
-          45.229878621355          81.485709061627        -100.395106204316
-         -17.404406243729        -100.395106204316         815.672171437771
+         854.492789592454          45.202647594317         -17.379588745244
+          45.202647594317          81.420959341378        -100.427971377797
+         -17.379588745244        -100.427971377797         815.326074519855
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.54   1.99  0.41  1.50  1.20  1.44
+    1 C    6     6.54   1.99  0.41  1.51  1.20  1.44
     2 F    9     9.84   1.98  0.42  2.47  1.58  3.39
     3 H    1     0.68   0.50  0.18
     4 H    1     0.71   0.48  0.23
@@ -8389,19 +8217,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -1.088880      0.000000     12.846934
-     1   0 1 0     -2.890882      0.000000     20.061998
-     1   0 0 1     -2.588937      0.000000     26.242136
+     1   1 0 0     -1.083678      0.000000     12.844369
+     1   0 1 0     -2.895954      0.000000     20.077590
+     1   0 0 1     -2.583579      0.000000     26.228213
 
-     2   2 0 0    -19.613689      0.000000     19.014681
-     2   1 1 0     -1.129992      0.000000    -15.080545
-     2   1 0 1     -1.096426      0.000000     20.040957
-     2   0 2 0    -49.395999      0.000000    393.743954
-     2   0 1 1     -8.931588      0.000000     61.373749
-     2   0 0 2    -23.035522      0.000000     54.870647
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -19.618858      0.000000     19.009196
+     2   1 1 0     -1.131187      0.000000    -15.061891
+     2   1 0 1     -1.094764      0.000000     20.020491
+     2   0 2 0    -49.394038      0.000000    393.595891
+     2   0 1 1     -8.931369      0.000000     61.395746
+     2   0 0 2    -23.036263      0.000000     54.817768
 
                               NWChem Gradients Module
                               -----------------------
@@ -8418,38 +8243,63 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.429835   1.230385  -0.536864    0.023884   0.117400   0.069285
-   2 F       0.421753   5.546347   1.996969    0.000457   0.006933   0.001153
-   3 H       0.175977   2.348284   0.770773   -0.033974  -0.085677  -0.079781
-   4 H       0.540839   1.081677  -2.297131   -0.000907  -0.009754   0.005026
-   5 H      -2.367716   0.694618  -0.639487    0.007859  -0.010002   0.000754
-   6 Cl      0.781240  -2.433060   0.803320    0.002682  -0.018900   0.003562
+   1 C      -0.429666   1.228845  -0.536147    0.026567   0.114429   0.071702
+   2 F       0.421542   5.546317   1.996220   -0.002146   0.004746  -0.000133
+   3 H       0.176074   2.347934   0.770910   -0.033425  -0.085503  -0.079429
+   4 H       0.540851   1.081980  -2.296790   -0.000667  -0.009918   0.004525
+   5 H      -2.367677   0.694763  -0.639212    0.007293  -0.009289   0.000719
+   6 Cl      0.781131  -2.431589   0.802600    0.002378  -0.014464   0.002616
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     4
- neb: final energy  -595.62998683494300     
- neb: sum0a,sum0b,sum0,sum0_old=  0.12266350311953640       0.11996561054619125       0.11996561054619125       0.12266350311953640                         1 T   1.0000000000000002E-002
- neb: imax,Gmax=                   45  0.15120765226875083     
+ neb: final energy  -595.63018829448379     
+ neb: sum0a,sum0b,sum0,sum0_old=  0.12264851485172701       0.11979496333185723       0.11979496333185723       0.12264851485172701                         1 T   1.0000000000000002E-002
+ neb: imax,Gmax=                   45  0.15155759489111761     
 
  neb: Path Energy #                    4
  neb: ----------------------------
- neb:                     1  -595.76267000745702     
- neb:                     2  -595.68882621413718     
- neb:                     3  -595.60836915877826     
- neb:                     4  -595.62998683494300     
- neb:                     5  -595.64682393904843     
+ neb:                     1  -595.76451116750650     
+ neb:                     2  -595.68953880319214     
+ neb:                     3  -595.60889223586594     
+ neb:                     4  -595.63018829448379     
+ neb:                     5  -595.64853154875811     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.596E+03                                            *                               
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                            *          
+ neb:                                                                                       
+ neb:                                                                                      *
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                 *                                                     
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb: -0.596E+03 *                                                                          
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.300E+01                            0.500E+01
+ neb:                                            Path
 
-
- XYZ FILE for bead_list:bead_list                                         
+ XYZ FILE for bead_list:bead                                              
  ------------------------------------------
                     6
- energy=  -595.76267000745702     
+energy=   -595.764511
 C          -0.129967    1.217025    0.011417
 F          -0.349175    2.621331   -0.010145
 H           0.429645    0.964579    0.895286
@@ -8457,31 +8307,31 @@ H           0.422060    0.933614   -0.867230
 H          -1.081276    0.715716    0.024032
 Cl          0.244232   -1.971061   -0.001723
                     6
- energy=  -595.68882621413718     
-C          -0.163417    1.030769   -0.088074
-F          -0.157910    2.724364    0.345935
-H           0.318342    1.055202    0.733856
-H           0.376500    0.813146   -0.984184
-H          -1.139158    0.599548   -0.097495
-Cl          0.301160   -1.741827    0.141599
+energy=   -595.689539
+C          -0.163445    1.030808   -0.088072
+F          -0.157880    2.724361    0.345944
+H           0.318326    1.055175    0.733837
+H           0.376490    0.813149   -0.984192
+H          -1.139144    0.599559   -0.097492
+Cl          0.301172   -1.741847    0.141612
                     6
- energy=  -595.60836915877826     
-C          -0.195321    0.838713   -0.186344
-F           0.032303    2.830494    0.700910
-H           0.206300    1.149648    0.571981
-H           0.331601    0.693186   -1.099951
-H          -1.196554    0.483859   -0.217912
-Cl          0.357189   -1.514697    0.282954
+energy=   -595.608892
+C          -0.195427    0.838753   -0.186470
+F           0.032299    2.830504    0.700940
+H           0.206225    1.149598    0.571898
+H           0.331584    0.693194   -1.099977
+H          -1.196351    0.483881   -0.217704
+Cl          0.357189   -1.514726    0.282950
                     6
- energy=  -595.62998683494300     
-C          -0.227459    0.651091   -0.284096
-F           0.223182    2.934999    1.056750
-H           0.093123    1.242658    0.407875
-H           0.286200    0.572399   -1.215589
-H          -1.252941    0.367576   -0.338402
-Cl          0.413414   -1.287519    0.425099
+energy=   -595.630188
+C          -0.227369    0.650277   -0.283717
+F           0.223071    2.934984    1.056354
+H           0.093175    1.242473    0.407948
+H           0.286206    0.572559   -1.215408
+H          -1.252920    0.367653   -0.338256
+Cl          0.413357   -1.286741    0.424718
                     6
- energy=  -595.64682393904843     
+energy=   -595.648532
 C          -0.260082    0.465317   -0.381633
 F           0.414123    3.040166    1.412717
 H          -0.019845    1.332382    0.243257
@@ -8496,6 +8346,7 @@ Cl          0.470054   -1.059075    0.567428
      nbeads         =         5
      nhist          =        10
      natoms         =         6
+     system type    =         0
      stepsize       = 0.100E-01
      trust          = 0.100E+00
      kbeads         = 0.100E-02
@@ -8503,38 +8354,66 @@ Cl          0.470054   -1.059075    0.567428
      Grms tolerance = 0.300E-03
      Xmax tolerance = 0.180E-03
      Xrms tolerance = 0.120E-03
+     First Replica  = frozen
+     Last Replica   = frozen
       
 
      Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
      ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb    4    -595.657987    -595.688826    -595.762670    -595.608369  0.15121  0.03651  0.00049  0.00003     17.4
-                                                                ok  
+@neb    4    -595.658790    -595.689539    -595.764511    -595.608892  0.15156  0.03648  0.00052  0.00032     21.0
+                                                                    
 
  it,converged=                    4 F
  neb: iteration #                    5
  neb: using fixed point
- neb: |<s|s>|,<g|s>=  0.11254707110602402       0.13120136294901366     
+ neb: |<s|s>|,<g|s>=  0.11753521979449277       0.13502430589322950     
  neb: taking fixed point step, running internal beads
  neb: running bead                     2
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.30932612    1.94936911   -0.16687615     2.000
+     2   -0.29785462    5.14668512    0.65417235     1.720
+     3    0.60204683    1.99246448    1.38734516     1.300
+     4    0.71109161    1.53682382   -1.86077106     1.300
+     5   -2.15336582    1.13319232   -0.18504440     1.300
+     6    0.56966464   -3.29028341    0.26875507     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     19,     0 )       0
+    2 (     23,     0 )       0
+    3 (     11,     0 )       0
+    4 (     14,     0 )       0
+    5 (     14,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      109
+ molecular surface =    107.825 angstrom**2
+ molecular volume  =     66.614 angstrom**3
+ G(cav/disp)       =      1.399 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -8543,1923 +8422,6 @@ Cl          0.470054   -1.059075    0.567428
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.30924747    1.94928956   -0.16684266     2.000
-     2   -0.29793682    5.14666135    0.65413915     1.720
-     3    0.60209670    1.99252214    1.38739413     1.300
-     4    0.71112277    1.53681928   -1.86076264     1.300
-     5   -2.15341600    1.13316863   -0.18507949     1.300
-     6    0.56963733   -3.29020952    0.26873245     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   179 )     179
-    2 (     24,   396 )     396
-    3 (      8,   101 )     101
-    4 (      9,   141 )     141
-    5 (     14,   135 )     135
-    6 (     28,   498 )     498
- number of -cosmo- surface points =      102
- molecular surface =     90.664 angstrom**2
- molecular volume  =     56.062 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at      17.4s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at      17.4s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 102
-rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 102
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.892D+04 #integrals = 1.691D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6891696973  3.58D-03  8.60D-04     17.2
-                 2     -595.6891719805  8.97D-05  4.36D-05     17.3
-                 3     -595.6891717619  1.49D-05  6.15D-06     17.3
-                 4     -595.6891716958  1.96D-06  7.98D-07     17.4
-                 5     -595.6891717618  4.87D-07  2.13D-07     17.5
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6891717618
- (electrostatic) solvation energy =       595.6891717618 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.689171761793
-      One-electron energy =   -999.815901026903
-      Two-electron energy =    317.623075501548
- Nuclear repulsion energy =     79.997699857808
-             COSMO energy =      6.505953905754
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9777
-    2  -26.0344
-    3  -11.2311
-    4  -10.3666
-    5   -7.8295
-    6   -7.8293
-    7   -7.8293
-    8   -1.4236
-    9   -0.9669
-   10   -0.9346
-   11   -0.6542
-   12   -0.6085
-   13   -0.5131
-   14   -0.5047
-   15   -0.4868
-   16   -0.3669
-   17   -0.3666
-   18   -0.3612
-   19    0.2035
-   20    0.3119
-   21    0.3581
-   22    0.3867
-   23    0.7378
-   24    0.8484
-   25    0.8598
-   26    0.8983
-   27    0.9276
-   28    0.9442
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.423556D+00
-              MO Center= -1.6D-01,  2.7D+00,  3.3D-01, r^2= 4.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.795851  2 F  s                 10     -0.249620  2 F  s          
-    11      0.237921  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.668682D-01
-              MO Center=  3.0D-02,  8.9D-03,  3.5D-02, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.456952  1 C  s                 30      0.335104  6 Cl s          
-    34      0.324727  6 Cl s                 26     -0.277336  6 Cl s          
-     2      0.178066  1 C  s                  1     -0.163716  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.346191D-01
-              MO Center=  1.5D-01, -7.2D-01,  8.8D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.462877  6 Cl s                 30      0.441931  6 Cl s          
-    26     -0.373634  6 Cl s                  6     -0.367446  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.541574D-01
-              MO Center= -1.3D-01,  1.2D+00,  2.6D-02, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.327225  1 C  pz                19      0.234831  3 H  s          
-     9      0.227420  1 C  pz                 3      0.185200  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.084796D-01
-              MO Center= -2.3D-01,  1.2D+00, -1.9D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.316082  1 C  px                 7      0.264741  1 C  px         
-    21      0.207711  4 H  s                 23     -0.204313  5 H  s          
-     5     -0.189247  1 C  pz                16      0.177468  2 F  px         
-    12      0.163187  2 F  px                 9     -0.158298  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-5.131497D-01
-              MO Center= -1.5D-01,  2.5D+00,  2.9D-01, r^2= 1.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.480483  2 F  pz                14      0.410689  2 F  pz         
-    16      0.256712  2 F  px                12      0.219859  2 F  px         
-    17      0.160905  2 F  py                 8     -0.152988  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-5.046719D-01
-              MO Center= -1.8D-01,  2.4D+00,  2.3D-01, r^2= 1.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.497073  2 F  px                12      0.424802  2 F  px         
-    18     -0.288935  2 F  pz                14     -0.246878  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.867639D-01
-              MO Center= -1.1D-01,  2.1D+00,  2.8D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.469243  2 F  py                13      0.392280  2 F  py         
-    18     -0.171695  2 F  pz                16     -0.167349  2 F  px         
-     8     -0.165716  1 C  py                 5      0.160508  1 C  pz         
-    19      0.151643  3 H  s          
-
- Vector   16  Occ=2.000000D+00  E=-3.669329D-01
-              MO Center=  3.0D-01, -1.7D+00,  1.4D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.550356  6 Cl pz                33      0.523801  6 Cl pz         
-    29     -0.250425  6 Cl pz                35      0.186070  6 Cl px         
-    31      0.177108  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.665898D-01
-              MO Center=  3.0D-01, -1.7D+00,  1.4D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.546791  6 Cl px                31      0.520911  6 Cl px         
-    27     -0.248980  6 Cl px                37     -0.185656  6 Cl pz         
-    33     -0.176814  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.612010D-01
-              MO Center=  2.8D-01, -1.5D+00,  1.5D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.570962  6 Cl py                32      0.541354  6 Cl py         
-    28     -0.258750  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 2.034685D-01
-              MO Center= -1.9D-01,  1.4D+00, -4.6D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.682610  1 C  py                17      0.404882  2 F  py         
-     4      0.402104  1 C  py                15     -0.320024  2 F  s          
-    13      0.255729  2 F  py                20      0.233653  3 H  s          
-     7     -0.202452  1 C  px                 9     -0.191539  1 C  pz         
-    18      0.150241  2 F  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.119435D-01
-              MO Center= -2.8D-01,  7.1D-01, -4.0D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.257413  1 C  s                 22     -1.306934  4 H  s          
-    24     -1.276687  5 H  s                 20     -0.723823  3 H  s          
-     8     -0.447878  1 C  py                 9     -0.280432  1 C  pz         
-     1     -0.155589  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.580642D-01
-              MO Center= -3.8D-01,  7.1D-01, -5.1D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.525809  5 H  s                 22      1.508611  4 H  s          
-     7     -1.196318  1 C  px                 9      0.716520  1 C  pz         
-     3     -0.267352  1 C  px                 8     -0.167076  1 C  py         
-     5      0.158967  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.866748D-01
-              MO Center=  2.9D-01,  1.0D+00,  7.0D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.454050  3 H  s                  9     -1.391568  1 C  pz         
-     6     -0.934261  1 C  s                  7     -0.793634  1 C  px         
-    24     -0.666508  5 H  s                 22     -0.621352  4 H  s          
-     8     -0.338450  1 C  py                 5     -0.214285  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.377525D-01
-              MO Center=  3.1D-01, -1.7D+00,  1.5D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.751724  6 Cl s                 34     -1.603583  6 Cl s          
-    26     -0.420745  6 Cl s                  6     -0.366926  1 C  s          
-     4     -0.227502  1 C  py                36      0.194725  6 Cl py         
-    32     -0.193389  6 Cl py                20      0.156389  3 H  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.483708D-01
-              MO Center=  6.1D-02, -7.3D-01, -3.8D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.958492  1 C  pz                33     -0.887975  6 Cl pz         
-    37      0.802646  6 Cl pz                 7      0.462276  1 C  px         
-    20     -0.410984  3 H  s                 19     -0.379371  3 H  s          
-    31     -0.361769  6 Cl px                 5     -0.346902  1 C  pz         
-    35      0.327611  6 Cl px                29      0.259516  6 Cl pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.597500D-01
-              MO Center=  2.3D-01, -1.1D+00,  1.2D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.983549  6 Cl px                35     -0.900254  6 Cl px         
-     7     -0.645024  1 C  px                33     -0.465623  6 Cl pz         
-    37      0.426240  6 Cl pz                27     -0.286500  6 Cl px         
-    23     -0.283341  5 H  s                 21      0.259562  4 H  s          
-     3      0.250891  1 C  px                 9      0.247883  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.982750D-01
-              MO Center=  2.2D-01, -1.2D+00,  1.1D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.034649  6 Cl py                36     -0.932816  6 Cl py         
-     6     -0.352409  1 C  s                  4     -0.348127  1 C  py         
-    31     -0.319665  6 Cl px                28     -0.301509  6 Cl py         
-    33     -0.295349  6 Cl pz                35      0.296411  6 Cl px         
-    37      0.278035  6 Cl pz                 8      0.198062  1 C  py         
-
- Vector   27  Occ=0.000000D+00  E= 9.276127D-01
-              MO Center= -5.1D-02, -1.3D-02, -1.3D-01, r^2= 3.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.074752  1 C  pz                 7      0.684481  1 C  px         
-    33      0.590794  6 Cl pz                37     -0.587785  6 Cl pz         
-     5     -0.507443  1 C  pz                32      0.382617  6 Cl py         
-    19     -0.378787  3 H  s                 36     -0.374088  6 Cl py         
-     3     -0.339661  1 C  px                31      0.327931  6 Cl px         
-
- Vector   28  Occ=0.000000D+00  E= 9.441829D-01
-              MO Center= -3.7D-02,  5.1D-01,  5.7D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.040821  1 C  px                 9     -0.686393  1 C  pz         
-     3     -0.576299  1 C  px                35     -0.493903  6 Cl px         
-    31      0.484855  6 Cl px                21     -0.446292  4 H  s          
-    23      0.417591  5 H  s                  5      0.374958  1 C  pz         
-    37      0.331765  6 Cl pz                33     -0.326953  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.14062033 y =   0.15674508 z =   0.27770617
-
- moments of inertia (a.u.)
- ------------------
-         944.495973793254         103.574495407813           0.514655149805
-         103.574495407813          29.497350909635         -25.828511093954
-           0.514655149805         -25.828511093954         951.729065274786
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.31   1.99  0.41  1.50  1.08  1.34
-    2 F    9     9.50   1.98  0.44  2.43  1.55  3.09
-    3 H    1     0.72   0.54  0.17
-    4 H    1     0.75   0.48  0.27
-    5 H    1     0.75   0.48  0.27
-    6 Cl  17    17.96   2.00  1.96  5.91  1.04  2.94  0.99  3.12
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.545557      0.000000      4.306722
-     1   0 1 0      1.443106      0.000000      6.744638
-     1   0 0 1     -0.684731      0.000000      8.796200
-
-     2   2 0 0    -20.143846      0.000000     12.394391
-     2   1 1 0      2.617736      0.000000    -49.426766
-     2   1 0 1     -0.041187      0.000000      1.068573
-     2   0 2 0    -43.022622      0.000000    452.840653
-     2   0 1 1     -0.731738      0.000000     13.012214
-     2   0 0 2    -20.028453      0.000000     10.667347
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.309247   1.949290  -0.166843    0.044197  -0.065063   0.062457
-   2 F      -0.297937   5.146661   0.654139    0.017226   0.050349   0.041689
-   3 H       0.602097   1.992522   1.387394   -0.064923   0.037844  -0.101814
-   4 H       0.711123   1.536819  -1.860763   -0.003203  -0.016686   0.001858
-   5 H      -2.153416   1.133169  -0.185079    0.007750  -0.014581  -0.004375
-   6 Cl      0.569637  -3.290210   0.268732   -0.001048   0.008138   0.000185
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     2
- neb: final energy  -595.68917176179320     
- neb: running bead                     3
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.36919027    1.58247594   -0.35241938     2.000
-     2    0.06084346    5.34859245    1.32408996     1.720
-     3    0.39043686    2.17343311    1.08228129     1.300
-     4    0.62677222    1.31060099   -2.07928088     1.300
-     5   -2.26158854    0.91507278   -0.41183157     1.300
-     6    0.67498279   -2.86192384    0.53474153     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   191 )     191
-    2 (     26,   438 )     438
-    3 (      8,    48 )      48
-    4 (     11,   148 )     148
-    5 (     14,   141 )     141
-    6 (     28,   480 )     480
- number of -cosmo- surface points =      108
- molecular surface =     91.234 angstrom**2
- molecular volume  =     56.499 angstrom**3
- G(cav/disp)       =      1.316 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at      18.3s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at      18.3s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.898D+04 #integrals = 1.759D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6089731539  4.29D-03  1.02D-03     18.1
-                 2     -595.6089750328  1.86D-04  1.42D-04     18.1
-                 3     -595.6089753397  3.26D-05  2.39D-05     18.2
-                 4     -595.6089751083  3.00D-06  1.79D-06     18.3
-                 5     -595.6089751978  7.96D-07  3.01D-07     18.4
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6089751978
- (electrostatic) solvation energy =       595.6089751978 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.608975197783
-      One-electron energy =  -1000.661740159479
-      Two-electron energy =    318.294716350057
- Nuclear repulsion energy =     80.301736606377
-             COSMO energy =      6.456312005262
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0098
-    2  -25.8855
-    3  -11.2497
-    4  -10.3990
-    5   -7.8622
-    6   -7.8611
-    7   -7.8611
-    8   -1.2995
-    9   -1.0073
-   10   -0.9451
-   11   -0.6774
-   12   -0.6209
-   13   -0.4200
-   14   -0.4044
-   15   -0.4003
-   16   -0.3898
-   17   -0.3893
-   18   -0.3539
-   19    0.1082
-   20    0.3035
-   21    0.3448
-   22    0.4389
-   23    0.7364
-   24    0.8201
-   25    0.8350
-   26    0.9172
-   27    0.9295
-   28    0.9321
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.299510D+00
-              MO Center=  3.1D-02,  2.8D+00,  6.9D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.816640  2 F  s                 10     -0.251621  2 F  s          
-    11      0.232137  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.007298D+00
-              MO Center=  7.6D-02, -2.7D-01,  5.3D-02, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.427910  1 C  s                 30      0.389027  6 Cl s          
-    34      0.352628  6 Cl s                 26     -0.316724  6 Cl s          
-     2      0.167533  1 C  s                  1     -0.152668  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.451085D-01
-              MO Center=  1.1D-01, -3.7D-01,  8.9D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34     -0.432560  6 Cl s                  6      0.428494  1 C  s          
-    30     -0.405749  6 Cl s                 26      0.342860  6 Cl s          
-     2      0.173211  1 C  s                  1     -0.152736  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.774073D-01
-              MO Center= -1.6D-01,  9.2D-01, -8.5D-02, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.355090  1 C  pz                19      0.258272  3 H  s          
-     9      0.246701  1 C  pz                 3      0.194371  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.208581D-01
-              MO Center= -2.8D-01,  7.2D-01, -3.9D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.351870  1 C  px                 7      0.258310  1 C  px         
-    21      0.233569  4 H  s                 23     -0.228826  5 H  s          
-     5     -0.210828  1 C  pz                22      0.165449  4 H  s          
-    24     -0.161376  5 H  s                  9     -0.154789  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.199835D-01
-              MO Center=  1.7D-01,  1.2D-01,  3.3D-01, r^2= 4.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.405360  6 Cl py                36      0.383677  6 Cl py         
-    17      0.237329  2 F  py                18      0.208562  2 F  pz         
-     8     -0.197850  1 C  py                13      0.195775  2 F  py         
-    28     -0.192852  6 Cl py                14      0.170769  2 F  pz         
-
- Vector   14  Occ=2.000000D+00  E=-4.044040D-01
-              MO Center=  3.5D-02,  2.7D+00,  6.9D-01, r^2= 8.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.538555  2 F  px                12      0.438194  2 F  px         
-    18     -0.315595  2 F  pz                14     -0.256757  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.003178D-01
-              MO Center=  6.0D-02,  2.4D+00,  6.5D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.413928  2 F  pz                14      0.337141  2 F  pz         
-    17     -0.311794  2 F  py                16      0.288195  2 F  px         
-    13     -0.260150  2 F  py                20      0.248463  3 H  s          
-    12      0.235678  2 F  px                 6     -0.222249  1 C  s          
-
- Vector   16  Occ=2.000000D+00  E=-3.898021D-01
-              MO Center=  3.3D-01, -1.2D+00,  3.1D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.484325  6 Cl pz                33      0.480049  6 Cl pz         
-    35      0.252818  6 Cl px                31      0.249989  6 Cl px         
-    29     -0.227467  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.893334D-01
-              MO Center=  3.5D-01, -1.4D+00,  2.8D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.494226  6 Cl px                31      0.491318  6 Cl px         
-    37     -0.266484  6 Cl pz                33     -0.264877  6 Cl pz         
-    27     -0.232624  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.538605D-01
-              MO Center=  1.5D-01,  1.2D+00,  5.4D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.440519  2 F  py                36     -0.375296  6 Cl py         
-    13      0.354226  2 F  py                32     -0.333293  6 Cl py         
-    18      0.230137  2 F  pz                14      0.181509  2 F  pz         
-    28      0.159831  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 1.081849D-01
-              MO Center= -1.5D-01,  8.1D-01, -1.0D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.680614  1 C  py                 4      0.421814  1 C  py         
-    36      0.298186  6 Cl py                32      0.194658  6 Cl py         
-    17      0.182929  2 F  py                 7     -0.177994  1 C  px         
-     9     -0.153080  1 C  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.035267D-01
-              MO Center= -4.1D-01,  5.6D-01, -6.7D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.096651  1 C  s                 22     -1.392464  4 H  s          
-    24     -1.359000  5 H  s                  9     -0.534753  1 C  pz         
-     8     -0.342070  1 C  py                20     -0.280841  3 H  s          
-     7     -0.242124  1 C  px         
-
- Vector   21  Occ=0.000000D+00  E= 3.447733D-01
-              MO Center= -4.4D-01,  5.9D-01, -6.3D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.541850  5 H  s                 22      1.507766  4 H  s          
-     7     -1.213595  1 C  px                 9      0.702498  1 C  pz         
-     3     -0.264362  1 C  px                 8     -0.166650  1 C  py         
-     5      0.153118  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 4.388600D-01
-              MO Center=  2.9D-01,  1.1D+00,  7.2D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.913384  3 H  s                  6     -1.493068  1 C  s          
-     9     -1.444532  1 C  pz                 7     -0.777366  1 C  px         
-     8     -0.595426  1 C  py                24     -0.503916  5 H  s          
-    22     -0.466880  4 H  s                 15     -0.234384  2 F  s          
-    17      0.194254  2 F  py                 5     -0.175075  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.364398D-01
-              MO Center=  4.3D-01, -1.7D+00,  3.6D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.736030  6 Cl s                 34     -1.608294  6 Cl s          
-    26     -0.411591  6 Cl s                  6     -0.334248  1 C  s          
-    32     -0.322320  6 Cl py                36      0.293515  6 Cl py         
-    20      0.177914  3 H  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.200753D-01
-              MO Center=  9.1D-02, -6.3D-01,  2.8D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.945493  1 C  pz                33     -0.815590  6 Cl pz         
-    37      0.709971  6 Cl pz                 7      0.444668  1 C  px         
-    20     -0.442743  3 H  s                 19     -0.397540  3 H  s          
-     8      0.387618  1 C  py                32     -0.386479  6 Cl py         
-     5     -0.347422  1 C  pz                36      0.344247  6 Cl py         
-
- Vector   25  Occ=0.000000D+00  E= 8.349748D-01
-              MO Center=  2.4D-01, -8.2D-01,  1.9D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.927977  6 Cl px                35     -0.830800  6 Cl px         
-     7     -0.670970  1 C  px                33     -0.465808  6 Cl pz         
-    37      0.418754  6 Cl pz                 3      0.302204  1 C  px         
-     9      0.296654  1 C  pz                23     -0.294996  5 H  s          
-    21      0.283983  4 H  s                 27     -0.270999  6 Cl px         
-
- Vector   26  Occ=0.000000D+00  E= 9.172281D-01
-              MO Center=  1.9D-01, -7.0D-01,  1.1D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37     -0.694077  6 Cl pz                 9      0.678672  1 C  pz         
-    33      0.666407  6 Cl pz                36      0.618368  6 Cl py         
-    32     -0.602286  6 Cl py                35     -0.533602  6 Cl px         
-    31      0.512213  6 Cl px                 8      0.493978  1 C  py         
-     7      0.416832  1 C  px                19     -0.408438  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.295421D-01
-              MO Center= -4.1D-03,  2.1D-01,  4.6D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.127173  1 C  px                 3     -0.600603  1 C  px         
-    35     -0.591847  6 Cl px                31      0.542199  6 Cl px         
-     9     -0.490259  1 C  pz                23      0.458945  5 H  s          
-    37      0.355140  6 Cl pz                21     -0.339213  4 H  s          
-    33     -0.329116  6 Cl pz                 5      0.281685  1 C  pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.321354D-01
-              MO Center= -1.0D-03, -3.6D-01, -6.4D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.037632  1 C  pz                36     -0.951675  6 Cl py         
-    32      0.859961  6 Cl py                34     -0.477453  6 Cl s          
-     5     -0.470549  1 C  pz                30      0.423021  6 Cl s          
-    21      0.389415  4 H  s                  7      0.379707  1 C  px         
-    37     -0.341270  6 Cl pz                33      0.316007  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.27648499 y =   0.36178420 z =   0.55378457
-
- moments of inertia (a.u.)
- ------------------
-         887.617000603037          75.682884764360          -5.201305904273
-          75.682884764360          47.416977147430         -59.760807289891
-          -5.201305904273         -59.760807289891         876.336526021797
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.35   1.99  0.45  1.47  1.11  1.33
-    2 F    9     9.73   1.98  0.42  2.46  1.58  3.29
-    3 H    1     0.67   0.54  0.13
-    4 H    1     0.71   0.48  0.23
-    5 H    1     0.71   0.48  0.23
-    6 Cl  17    17.82   2.00  1.96  5.91  1.06  2.94  0.97  2.98
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.873707      0.000000      8.562777
-     1   0 1 0     -0.757319      0.000000     13.378589
-     1   0 0 1     -1.744455      0.000000     17.484068
-
-     2   2 0 0    -19.691230      0.000000     14.256423
-     2   1 1 0      1.231957      0.000000    -33.815787
-     2   1 0 1     -0.365122      0.000000      7.692442
-     2   0 2 0    -47.239330      0.000000    419.011534
-     2   0 1 1     -4.273869      0.000000     33.625667
-     2   0 0 2    -20.922705      0.000000     27.049596
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.369190   1.582476  -0.352419    0.064649   0.079084   0.132648
-   2 F       0.060843   5.348592   1.324090    0.008961   0.009701   0.018122
-   3 H       0.390437   2.173433   1.082281   -0.081863  -0.052163  -0.153730
-   4 H       0.626772   1.310601  -2.079281   -0.003092  -0.018277   0.005089
-   5 H      -2.261589   0.915073  -0.411832    0.011231  -0.016709  -0.002811
-   6 Cl      0.674983  -2.861924   0.534742    0.000115  -0.001636   0.000681
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     3
- neb: final energy  -595.60897519778268     
- neb: running bead                     4
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.42938725    1.22908660   -0.53677333     2.000
-     2    0.42176331    5.54591486    1.99694904     1.720
-     3    0.17605448    2.34989387    0.77135507     1.300
-     4    0.54093845    1.08197340   -2.29764926     1.300
-     5   -2.36818376    0.69499110   -0.63971997     1.300
-     6    0.78107128   -2.43360841    0.80341941     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     23,   195 )     195
-    2 (     28,   475 )     475
-    3 (      3,     7 )       7
-    4 (     13,   155 )     155
-    5 (     14,   150 )     150
-    6 (     27,   459 )     459
- number of -cosmo- surface points =      108
- molecular surface =     91.135 angstrom**2
- molecular volume  =     56.397 angstrom**3
- G(cav/disp)       =      1.316 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at      19.2s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at      19.3s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.853D+04 #integrals = 1.752D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6302953338  3.07D-03  1.13D-03     19.0
-                 2     -595.6302976138  1.05D-04  7.86D-05     19.1
-                 3     -595.6302976987  1.75D-05  1.37D-05     19.2
-                 4     -595.6302976857  1.78D-06  1.22D-06     19.2
-                 5     -595.6302978033  5.40D-07  2.62D-07     19.3
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6302978033
- (electrostatic) solvation energy =       595.6302978033 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.630297803294
-      One-electron energy =  -1001.971778111130
-      Two-electron energy =    318.911119384982
- Nuclear repulsion energy =     81.013413589172
-             COSMO energy =      6.416947333682
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0566
-    2  -25.8091
-    3  -11.2327
-    4  -10.4471
-    5   -7.9105
-    6   -7.9082
-    7   -7.9082
-    8   -1.2369
-    9   -1.0524
-   10   -0.9359
-   11   -0.6491
-   12   -0.6142
-   13   -0.4477
-   14   -0.4232
-   15   -0.4211
-   16   -0.3460
-   17   -0.3451
-   18   -0.3307
-   19    0.1203
-   20    0.3041
-   21    0.3429
-   22    0.4996
-   23    0.7296
-   24    0.8062
-   25    0.8165
-   26    0.8805
-   27    0.9337
-   28    0.9352
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.236866D+00
-              MO Center=  2.2D-01,  2.9D+00,  1.1D+00, r^2= 3.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.825751  2 F  s                 10     -0.252778  2 F  s          
-    11      0.229344  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.052387D+00
-              MO Center=  2.1D-01, -6.6D-01,  1.9D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.479743  6 Cl s                 34      0.410445  6 Cl s          
-    26     -0.385600  6 Cl s                  6      0.351042  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.359343D-01
-              MO Center= -3.8D-02,  1.0D-01, -7.1D-02, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.549458  1 C  s                 34     -0.352271  6 Cl s          
-    30     -0.319104  6 Cl s                 26      0.266790  6 Cl s          
-     2      0.192869  1 C  s                  1     -0.182047  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.490601D-01
-              MO Center= -1.8D-01,  7.6D-01, -1.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.323348  1 C  pz                19      0.255084  3 H  s          
-     9      0.252807  1 C  pz                 4      0.213250  1 C  py         
-     3      0.164530  1 C  px                 8      0.163369  1 C  py         
-
- Vector   12  Occ=2.000000D+00  E=-6.142410D-01
-              MO Center= -3.1D-01,  5.2D-01, -4.7D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.343023  1 C  px                 7      0.263219  1 C  px         
-    21      0.228021  4 H  s                 23     -0.223095  5 H  s          
-     5     -0.202889  1 C  pz                22      0.163717  4 H  s          
-    24     -0.160380  5 H  s                  9     -0.156161  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.477390D-01
-              MO Center=  2.7D-01, -8.2D-01,  2.8D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.472323  6 Cl py                36      0.420655  6 Cl py         
-    28     -0.224044  6 Cl py                 8     -0.180242  1 C  py         
-     4     -0.154117  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.232123D-01
-              MO Center=  4.0D-01, -1.2D+00,  4.2D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.477096  6 Cl pz                37      0.450235  6 Cl pz         
-    31      0.270104  6 Cl px                35      0.255248  6 Cl px         
-    29     -0.222935  6 Cl pz                32      0.195387  6 Cl py         
-    36      0.184375  6 Cl py         
-
- Vector   15  Occ=2.000000D+00  E=-4.211387D-01
-              MO Center=  3.9D-01, -1.2D+00,  4.0D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.495487  6 Cl px                35      0.467828  6 Cl px         
-    33     -0.301579  6 Cl pz                37     -0.284511  6 Cl pz         
-    27     -0.231273  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.459766D-01
-              MO Center=  2.2D-01,  2.9D+00,  1.1D+00, r^2= 4.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.611169  2 F  px                12      0.484194  2 F  px         
-    18     -0.201549  2 F  pz                14     -0.160357  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.451329D-01
-              MO Center=  2.2D-01,  2.9D+00,  1.1D+00, r^2= 5.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.563317  2 F  pz                14      0.444372  2 F  pz         
-    17     -0.237064  2 F  py                16      0.198639  2 F  px         
-    13     -0.192306  2 F  py                12      0.156682  2 F  px         
-
- Vector   18  Occ=2.000000D+00  E=-3.306839D-01
-              MO Center=  2.1D-01,  2.7D+00,  9.9D-01, r^2= 1.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.550717  2 F  py                13      0.448929  2 F  py         
-    20     -0.338541  3 H  s                  6      0.314294  1 C  s          
-    18      0.225233  2 F  pz                14      0.183529  2 F  pz         
-     9      0.175827  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.202817D-01
-              MO Center= -6.9D-02,  1.8D-01, -1.1D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.754348  1 C  py                36      0.514927  6 Cl py         
-     4      0.352564  1 C  py                 6     -0.337720  1 C  s          
-    34      0.267594  6 Cl s                 32      0.261283  6 Cl py         
-     9     -0.257720  1 C  pz                 7     -0.244549  1 C  px         
-    37     -0.181560  6 Cl pz                35     -0.165213  6 Cl px         
-
- Vector   20  Occ=0.000000D+00  E= 3.040537D-01
-              MO Center= -4.8D-01,  4.5D-01, -7.8D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.040174  1 C  s                 22     -1.385413  4 H  s          
-    24     -1.384709  5 H  s                  9     -0.636979  1 C  pz         
-     7     -0.332704  1 C  px                 8     -0.220082  1 C  py         
-    20     -0.162469  3 H  s                 30      0.151260  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.428880D-01
-              MO Center= -4.7D-01,  4.7D-01, -7.6D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.525204  4 H  s                 24     -1.528004  5 H  s          
-     7     -1.242974  1 C  px                 9      0.712221  1 C  pz         
-     3     -0.251806  1 C  px                 8     -0.163673  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.995830D-01
-              MO Center=  1.4D-01,  1.2D+00,  4.9D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.702192  3 H  s                  6     -1.395081  1 C  s          
-     9     -1.233096  1 C  pz                 8     -0.945309  1 C  py         
-     7     -0.589941  1 C  px                24     -0.415818  5 H  s          
-    22     -0.396562  4 H  s                 15     -0.306204  2 F  s          
-    17      0.302085  2 F  py                 5     -0.177143  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.296048D-01
-              MO Center=  5.2D-01, -1.6D+00,  5.5D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.700837  6 Cl s                 34     -1.635760  6 Cl s          
-    32     -0.413959  6 Cl py                26     -0.391698  6 Cl s          
-    36      0.321896  6 Cl py                 6     -0.268578  1 C  s          
-    20      0.188326  3 H  s                  8     -0.182841  1 C  py         
-    33      0.173331  6 Cl pz                31      0.152802  6 Cl px         
-
- Vector   24  Occ=0.000000D+00  E= 8.061892D-01
-              MO Center=  2.4D-01, -7.8D-01,  2.4D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.826852  6 Cl pz                37     -0.706288  6 Cl pz         
-    32      0.574725  6 Cl py                36     -0.557849  6 Cl py         
-     9     -0.549042  1 C  pz                 8     -0.482849  1 C  py         
-    31      0.346238  6 Cl px                19      0.343108  3 H  s          
-    35     -0.286167  6 Cl px                20      0.278021  3 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.164868D-01
-              MO Center=  3.2D-01, -9.3D-01,  3.2D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.983806  6 Cl px                35     -0.889222  6 Cl px         
-    33     -0.517368  6 Cl pz                37      0.471327  6 Cl pz         
-     7     -0.435763  1 C  px                27     -0.285397  6 Cl px         
-    23     -0.234999  5 H  s                 21      0.232136  4 H  s          
-     3      0.227958  1 C  px                 9      0.223313  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.805015D-01
-              MO Center=  1.2D-01, -5.2D-01,  8.4D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.013039  6 Cl py                34      0.959929  6 Cl s          
-     8      0.945468  1 C  py                32     -0.720565  6 Cl py         
-    37     -0.698983  6 Cl pz                30     -0.692769  6 Cl s          
-    33      0.565363  6 Cl pz                35     -0.533431  6 Cl px         
-    31      0.421134  6 Cl px                 4     -0.407205  1 C  py         
-
- Vector   27  Occ=0.000000D+00  E= 9.336892D-01
-              MO Center= -5.2D-02,  3.5D-01, -3.4D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.201856  1 C  px                 9     -0.657330  1 C  pz         
-     3     -0.631099  1 C  px                35     -0.586991  6 Cl px         
-    31      0.451741  6 Cl px                23      0.449378  5 H  s          
-    21     -0.436868  4 H  s                  5      0.347725  1 C  pz         
-    37      0.333868  6 Cl pz                33     -0.260164  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.351799D-01
-              MO Center= -8.8D-02,  5.1D-02, -1.6D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.285670  1 C  pz                 7      0.660245  1 C  px         
-    36     -0.651347  6 Cl py                 5     -0.594437  1 C  pz         
-    32      0.488709  6 Cl py                 8      0.483313  1 C  py         
-    37     -0.461791  6 Cl pz                19     -0.405762  3 H  s          
-    33      0.368326  6 Cl pz                34     -0.332558  6 Cl s          
-
-
- center of mass
- --------------
- x =   0.41323285 y =   0.56777504 z =   0.83212992
-
- moments of inertia (a.u.)
- ------------------
-         854.909409903001          45.202903838791         -17.398632524185
-          45.202903838791          81.474754059677        -100.395005085981
-         -17.398632524185        -100.395005085981         815.680445998312
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.54   1.99  0.41  1.50  1.20  1.44
-    2 F    9     9.84   1.98  0.42  2.47  1.58  3.39
-    3 H    1     0.68   0.50  0.18
-    4 H    1     0.71   0.48  0.23
-    5 H    1     0.71   0.48  0.23
-    6 Cl  17    17.52   2.00  1.96  5.91  1.09  2.95  0.93  2.69
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.088025      0.000000     12.846567
-     1   0 1 0     -2.891113      0.000000     20.043269
-     1   0 0 1     -2.587110      0.000000     26.244017
-
-     2   2 0 0    -19.614394      0.000000     19.010333
-     2   1 1 0     -1.130433      0.000000    -15.075798
-     2   1 0 1     -1.095778      0.000000     20.038922
-     2   0 2 0    -49.385841      0.000000    393.735796
-     2   0 1 1     -8.928332      0.000000     61.359206
-     2   0 0 2    -23.036593      0.000000     54.875632
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.429387   1.229087  -0.536773    0.023559   0.116133   0.068448
-   2 F       0.421763   5.545915   1.996949    0.000449   0.006932   0.001141
-   3 H       0.176054   2.349894   0.771355   -0.033508  -0.084833  -0.078763
-   4 H       0.540938   1.081973  -2.297649   -0.000877  -0.009615   0.004856
-   5 H      -2.368184   0.694991  -0.639720    0.007683  -0.009981   0.000799
-   6 Cl      0.781071  -2.433608   0.803419    0.002692  -0.018636   0.003518
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     4
- neb: final energy  -595.63029780329430     
- neb: sum0a,sum0b,sum0,sum0_old=  0.11996561054619125       0.11683982161785852       0.11683982161785852       0.11996561054619125                         1 T   1.0000000000000002E-002
- neb: imax,Gmax=                   45  0.14888753086496817     
-
- neb: Path Energy #                    5
- neb: ----------------------------
- neb:                     1  -595.76267000745702     
- neb:                     2  -595.68917176179320     
- neb:                     3  -595.60897519778268     
- neb:                     4  -595.63029780329430     
- neb:                     5  -595.64682393904843     
-
-
- XYZ FILE for bead_list:bead_list                                         
- ------------------------------------------
-                    6
- energy=  -595.76267000745702     
-C          -0.129967    1.217025    0.011417
-F          -0.349175    2.621331   -0.010145
-H           0.429645    0.964579    0.895286
-H           0.422060    0.933614   -0.867230
-H          -1.081276    0.715716    0.024032
-Cl          0.244232   -1.971061   -0.001723
-                    6
- energy=  -595.68917176179320     
-C          -0.163647    1.031519   -0.088289
-F          -0.157661    2.723495    0.346155
-H           0.318616    1.054397    0.734177
-H           0.376310    0.813249   -0.984673
-H          -1.139538    0.599647   -0.097940
-Cl          0.301439   -1.741103    0.142207
-                    6
- energy=  -595.60897519778268     
-C          -0.195367    0.837410   -0.186492
-F           0.032197    2.830352    0.700678
-H           0.206610    1.150131    0.572718
-H           0.331673    0.693540   -1.100308
-H          -1.196781    0.484235   -0.217932
-Cl          0.357185   -1.514464    0.282973
-                    6
- energy=  -595.63029780329430     
-C          -0.227222    0.650404   -0.284048
-F           0.223187    2.934771    1.056740
-H           0.093164    1.243510    0.408183
-H           0.286252    0.572555   -1.215863
-H          -1.253188    0.367773   -0.338525
-Cl          0.413325   -1.287810    0.425151
-                    6
- energy=  -595.64682393904843     
-C          -0.260082    0.465317   -0.381633
-F           0.414123    3.040166    1.412717
-H          -0.019845    1.332382    0.243257
-H           0.240698    0.451436   -1.331036
-H          -1.309431    0.250979   -0.459095
-Cl          0.470054   -1.059075    0.567428
-
-      
-     NEB Method
-     algorithm      =         3 (QN Fixed Point - Damped Verlet)
-     maxiter        =         5
-     nbeads         =         5
-     nhist          =        10
-     natoms         =         6
-     stepsize       = 0.100E-01
-     trust          = 0.100E+00
-     kbeads         = 0.100E-02
-     Gmax tolerance = 0.450E-03
-     Grms tolerance = 0.300E-03
-     Xmax tolerance = 0.180E-03
-     Xrms tolerance = 0.120E-03
-      
-
-     Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
-     ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb    5    -595.658310    -595.689172    -595.762670    -595.608975  0.14889  0.03603  0.00059  0.00010     20.2
-                                                                ok  
-
- it,converged=                    5 F
-@neb   NEB calculation not converged
-@neb  Try increasing number of steps or...Try increasing the number of beads.
-
- Task  times  cpu:       19.8s     wall:       20.1s
-
-
-                                NWChem Input Module
-                                -------------------
-
-
-
-
-                    NWChem Minimum Energy Pathway Program (NEB)
-                    -------------------------------------------
-
-
-
-
-                            F-CH3-Cl- NEB calculations
-
-
- neb: EXISTING NEB CHAIN? RESTARTING
- neb: RESIZING NEB CHAIN
-
-neb: maximum gradient threshold         (gmax) =   0.000450
-neb: rms gradient threshold             (grms) =   0.000300
-neb: maximum cartesian step threshold   (xmax) =   0.000180
-neb: rms cartesian step threshold       (xrms) =   0.000120
-
-neb: step size                      (stepsize) =   0.100000
-neb: fixed trust radius                (trust) =   0.100000
-neb: maximum number of steps         (maxiter) =   10
-neb: number of images in path         (nbeads) =   10
-neb: number of histories               (nhist) =   10
-neb: number of atoms                           =    6
-neb: NEB spring constant in a.u.      (kbeads) =   0.100000
-neb: NEB algorithm                 (algorithm) =    3 (QN Fixed Point - Damped Verlet)
-neb: NEB movecs filename                       = neb-fch3cl.movecs                                                               
-
-
- neb: Calculating Initial Path Energy
- neb: running bead                     1
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.24560219    2.29984508    0.02157476     2.000
-     2   -0.65984572    4.95359892   -0.01917036     1.720
-     3    0.81191113    1.82279137    1.69184631     1.300
-     4    0.79757737    1.76427562   -1.63882761     1.300
-     5   -2.04331657    1.35250720    0.04541360     1.300
-     6    0.46153251   -3.72476676   -0.00325575     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   177 )     177
-    2 (     24,   361 )     361
-    3 (     10,   146 )     146
-    4 (     10,   141 )     141
-    5 (     14,   135 )     135
-    6 (     28,   518 )     518
- number of -cosmo- surface points =      106
- molecular surface =     91.618 angstrom**2
- molecular volume  =     56.566 angstrom**3
- G(cav/disp)       =      1.318 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at      20.2s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at      20.2s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 106
-rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 106
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.757D+04 #integrals = 1.606D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7626473869  6.05D-04  1.77D-04     20.0
-                 2     -595.7626473151  5.93D-05  2.44D-05     20.1
-                 3     -595.7626473097  3.70D-06  1.29D-06     20.1
-                 4     -595.7626471980  1.56D-06  5.41D-07     20.2
-                 5     -595.7626472496  1.03D-06  3.40D-07     20.2
-                 6     -595.7626471426  8.47D-07  2.87D-07     20.3
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7626471426
- (electrostatic) solvation energy =       595.7626471426 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.762647142598
-      One-electron energy =   -999.411623900331
-      Two-electron energy =    317.096525202583
- Nuclear repulsion energy =     80.043557269373
-             COSMO energy =      6.508894285777
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9712
-    2  -26.1130
-    3  -11.2258
-    4  -10.3602
-    5   -7.8231
-    6   -7.8230
-    7   -7.8230
-    8   -1.5411
-    9   -0.9456
-   10   -0.9307
-   11   -0.6632
-   12   -0.6629
-   13   -0.6261
-   14   -0.5101
-   15   -0.5096
-   16   -0.3611
-   17   -0.3611
-   18   -0.3585
-   19    0.2997
-   20    0.3581
-   21    0.3615
-   22    0.3630
-   23    0.7411
-   24    0.8643
-   25    0.8698
-   26    0.8719
-   27    0.9478
-   28    0.9517
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    9  Occ=2.000000D+00  E=-9.456483D-01
-              MO Center=  8.0D-02, -5.7D-01,  3.0D-03, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.419449  6 Cl s                 30      0.416192  6 Cl s          
-     6      0.369709  1 C  s                 26     -0.348050  6 Cl s          
-    15     -0.180763  2 F  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.307418D-01
-              MO Center=  2.8D-02, -1.3D-01,  5.0D-03, r^2= 3.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.437251  1 C  s                 34     -0.378574  6 Cl s          
-    30     -0.366555  6 Cl s                 26      0.308744  6 Cl s          
-    15     -0.215951  2 F  s                  2      0.160446  1 C  s          
-     1     -0.151301  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.631753D-01
-              MO Center= -2.8D-01,  1.9D+00, -6.2D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.361915  2 F  px                12      0.336924  2 F  px         
-     3      0.226760  1 C  px                 7      0.224172  1 C  px         
-    18     -0.203443  2 F  pz                14     -0.189199  2 F  pz         
-
- Vector   12  Occ=2.000000D+00  E=-6.629237D-01
-              MO Center= -2.1D-01,  2.0D+00,  6.1D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.367349  2 F  pz                14      0.341597  2 F  pz         
-     5      0.228623  1 C  pz                 9      0.224213  1 C  pz         
-    16      0.200824  2 F  px                12      0.186819  2 F  px         
-
- Vector   13  Occ=2.000000D+00  E=-6.261232D-01
-              MO Center= -2.7D-01,  2.1D+00, -2.1D-03, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.485381  2 F  py                13      0.410869  2 F  py         
-     4     -0.273018  1 C  py                15      0.154789  2 F  s          
-
- Vector   14  Occ=2.000000D+00  E=-5.100887D-01
-              MO Center= -1.5D-01,  1.7D+00, -1.5D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.365144  2 F  pz                14      0.307034  2 F  pz         
-     5     -0.251818  1 C  pz                16     -0.246243  2 F  px         
-    22      0.240875  4 H  s                 21      0.227929  4 H  s          
-    12     -0.206836  2 F  px                 3      0.169256  1 C  px         
-
- Vector   15  Occ=2.000000D+00  E=-5.095658D-01
-              MO Center= -2.6D-01,  1.7D+00,  1.6D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.360064  2 F  px                12      0.302453  2 F  px         
-     3     -0.249188  1 C  px                18      0.247658  2 F  pz         
-    20     -0.216102  3 H  s                 14      0.208136  2 F  pz         
-    19     -0.206792  3 H  s                 24      0.195043  5 H  s          
-    23      0.188545  5 H  s                  5     -0.171640  1 C  pz         
-
- Vector   16  Occ=2.000000D+00  E=-3.611402D-01
-              MO Center=  2.4D-01, -2.0D+00, -1.5D-03, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.570790  6 Cl pz                33      0.540788  6 Cl pz         
-    29     -0.258807  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.611183D-01
-              MO Center=  2.4D-01, -2.0D+00, -1.9D-03, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.568153  6 Cl px                31      0.538322  6 Cl px         
-    27     -0.257625  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.584778D-01
-              MO Center=  2.4D-01, -1.9D+00, -1.9D-03, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.575070  6 Cl py                32      0.552162  6 Cl py         
-    28     -0.263512  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 2.997207D-01
-              MO Center= -7.9D-02,  9.7D-01,  5.2D-03, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.907357  1 C  s                 22     -1.062875  4 H  s          
-    20     -1.036454  3 H  s                 24     -1.027182  5 H  s          
-     8     -0.882307  1 C  py                15      0.258296  2 F  s          
-     4     -0.205019  1 C  py         
-
- Vector   20  Occ=0.000000D+00  E= 3.581153D-01
-              MO Center=  4.9D-02,  1.2D+00, -9.8D-02, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.273399  1 C  s                 22     -0.759079  4 H  s          
-     8      0.742363  1 C  py                15     -0.653109  2 F  s          
-    17      0.513208  2 F  py                20     -0.466085  3 H  s          
-    13      0.249811  2 F  py                 4      0.243213  1 C  py         
-    30      0.232286  6 Cl s                  7      0.222190  1 C  px         
-
- Vector   21  Occ=0.000000D+00  E= 3.615136D-01
-              MO Center=  3.9D-01,  9.5D-01,  1.3D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.567012  3 H  s                 22     -1.423647  4 H  s          
-     9     -1.398107  1 C  pz                 5     -0.317926  1 C  pz         
-    18      0.168461  2 F  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.629874D-01
-              MO Center= -7.4D-01,  7.9D-01,  1.8D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.795054  5 H  s                  7      1.373834  1 C  px         
-    22     -0.736918  4 H  s                 20     -0.723359  3 H  s          
-     6     -0.336231  1 C  s                  3      0.313965  1 C  px         
-    15      0.160333  2 F  s                 17     -0.153027  2 F  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.410976D-01
-              MO Center=  2.2D-01, -1.7D+00,  1.3D-03, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.751821  6 Cl s                 34     -1.614785  6 Cl s          
-    26     -0.418454  6 Cl s                  6     -0.403514  1 C  s          
-     4     -0.272620  1 C  py                 8      0.166701  1 C  py         
-    24      0.156967  5 H  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.643037D-01
-              MO Center=  1.3D-01, -1.1D+00, -7.8D-03, r^2= 4.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.025959  6 Cl py                36     -0.919332  6 Cl py         
-     4     -0.513352  1 C  py                 8      0.409368  1 C  py         
-     6     -0.358929  1 C  s                 28     -0.300373  6 Cl py         
-    34      0.198950  6 Cl s                 30     -0.197672  6 Cl s          
-    19      0.157831  3 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.698293D-01
-              MO Center=  1.9D-01, -1.6D+00,  1.4D-03, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.133764  6 Cl pz                37     -1.049244  6 Cl pz         
-     9     -0.494062  1 C  pz                29     -0.329405  6 Cl pz         
-    31      0.290324  6 Cl px                35     -0.268296  6 Cl px         
-    19      0.215735  3 H  s                 21     -0.188227  4 H  s          
-     5      0.159143  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.718657D-01
-              MO Center=  2.3D-01, -1.6D+00,  5.6D-03, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.140283  6 Cl px                35     -1.056709  6 Cl px         
-     7     -0.482495  1 C  px                27     -0.331173  6 Cl px         
-    33     -0.296332  6 Cl pz                37      0.274675  6 Cl pz         
-    23     -0.246107  5 H  s                 24     -0.172858  5 H  s          
-    21      0.154408  4 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.477780D-01
-              MO Center=  1.9D-02,  9.8D-01,  5.3D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.354440  1 C  px                 3     -0.729417  1 C  px         
-    23      0.520528  5 H  s                 31      0.384721  6 Cl px         
-    35     -0.379343  6 Cl px                21     -0.347083  4 H  s          
-     9     -0.242102  1 C  pz                19     -0.189504  3 H  s          
-     8      0.183209  1 C  py                16     -0.153152  2 F  px         
-
- Vector   28  Occ=0.000000D+00  E= 9.517131D-01
-              MO Center= -2.2D-01,  9.2D-01, -3.8D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.368797  1 C  pz                 5     -0.731093  1 C  pz         
-    19     -0.502489  3 H  s                 21      0.409327  4 H  s          
-    33      0.397313  6 Cl pz                37     -0.392280  6 Cl pz         
-     7      0.236063  1 C  px                18     -0.154442  2 F  pz         
-
-
- center of mass
- --------------
- x =   0.00317143 y =  -0.05165896 z =  -0.00173873
-
- moments of inertia (a.u.)
- ------------------
-        1028.562172362121         128.855768453223          -0.098106439284
-         128.855768453223          27.563380067613           0.534892211585
-          -0.098106439284           0.534892211585        1044.912908486322
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.20   1.99  0.38  1.55  1.02  1.26
-    2 F    9     9.45   1.98  0.44  2.46  1.55  3.02
-    3 H    1     0.79   0.49  0.30
-    4 H    1     0.79   0.49  0.30
-    5 H    1     0.78   0.49  0.29
-    6 Cl  17    17.99   2.00  1.96  5.91  1.04  2.93  1.00  3.15
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.294824      0.000000     -0.000000
-     1   0 1 0      2.564148      0.000000     -0.000000
-     1   0 0 1      0.024863      0.000000     -0.000000
-
-     2   2 0 0    -20.488494      0.000000     13.372170
-     2   1 1 0      2.845679      0.000000    -61.907807
-     2   1 0 1     -0.000788      0.000000      0.030250
-     2   0 2 0    -42.150048      0.000000    496.699604
-     2   0 1 1      0.059476      0.000000     -0.096830
-     2   0 0 2    -20.126181      0.000000      5.556443
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.245602   2.299845   0.021575    0.056872   0.054894  -0.009240
-   2 F      -0.659846   4.953599  -0.019170   -0.000282   0.000076   0.000193
-   3 H       0.811911   1.822791   1.691846    0.000118   0.000044  -0.000218
-   4 H       0.797577   1.764276  -1.638828   -0.056265  -0.057851   0.009083
-   5 H      -2.043317   1.352507   0.045414    0.000092   0.000154   0.000183
-   6 Cl      0.461533  -3.724767  -0.003256   -0.000535   0.002683  -0.000000
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.35   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.35   |
-                 ----------------------------------------
- neb: finished bead                     1
- neb: final energy  -595.76264714259776     
- neb: running bead                     2
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.27388898    2.14404262   -0.06216631     2.000
-     2   -0.49899732    5.03940445    0.28007831     1.720
-     3    0.71866027    1.89822727    1.55653423     1.300
-     4    0.75915310    1.66318391   -1.73746540     1.300
-     5   -2.09224965    1.25502339   -0.05702777     1.300
-     6    0.50957910   -3.53163021    0.11762790     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   177 )     177
-    2 (     25,   374 )     374
-    3 (      9,   130 )     130
-    4 (     10,   141 )     141
-    5 (     14,   133 )     133
-    6 (     28,   509 )     509
- number of -cosmo- surface points =      104
- molecular surface =     91.033 angstrom**2
- molecular volume  =     56.233 angstrom**3
- G(cav/disp)       =      1.315 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -10516,295 +8478,272 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 104
-rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 104
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.813D+04 #integrals = 1.666D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.7256051018  4.74D-01  1.31D-01     20.9
-                 2     -595.7444052664  1.36D-01  4.14D-02     21.0
-                 3     -595.7454626354  3.68D-03  1.69D-03     21.0
-                 4     -595.7454642827  1.70D-04  6.10D-05     21.1
-                 5     -595.7454643551  2.31D-05  8.58D-06     21.2
-                 6     -595.7454642822  2.25D-06  8.25D-07     21.2
-                 7     -595.7454642949  1.67D-07  5.59D-08     21.3
+                 1     -595.6898815097  3.57D-03  8.39D-04     21.3
+                 2     -595.6898826568  9.54D-05  4.57D-05     21.4
+                 3     -595.6898826583  1.48D-05  7.15D-06     21.7
+                 4     -595.6898826582  2.45D-06  1.16D-06     21.8
+                 5     -595.6898826598  4.32D-07  1.93D-07     21.9
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7454642949
- (electrostatic) solvation energy =       595.7454642949 (******** kcal/mol)
+                 sol phase energy =      -595.6898826598
+ (electrostatic) solvation energy =       595.6898826598 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.745464294916
-      One-electron energy =   -999.650039369960
-      Two-electron energy =    317.373525107645
- Nuclear repulsion energy =     80.034554597888
-             COSMO energy =      6.496495369512
+         Total SCF energy =   -595.689882659786
+      One-electron energy =   -999.888194710575
+      Two-electron energy =    317.623713661438
+ Nuclear repulsion energy =     79.997083225087
+             COSMO energy =      6.577515164265
 
-        Time for solution =      0.5s
+        Time for solution =      0.7s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9738
-    2  -26.0815
-    3  -11.2220
-    4  -10.3627
-    5   -7.8256
-    6   -7.8256
-    7   -7.8256
-    8   -1.4854
-    9   -0.9523
-   10   -0.9316
-   11   -0.6474
-   12   -0.6292
-   13   -0.5727
-   14   -0.5142
-   15   -0.5140
-   16   -0.3638
-   17   -0.3636
-   18   -0.3604
-   19    0.2832
-   20    0.3180
-   21    0.3640
-   22    0.3778
-   23    0.7362
-   24    0.8622
-   25    0.8674
-   26    0.8721
-   27    0.9364
-   28    0.9517
+    1 -103.9808
+    2  -26.0353
+    3  -11.2319
+    4  -10.3697
+    5   -7.8326
+    6   -7.8324
+    7   -7.8324
+    8   -1.4243
+    9   -0.9687
+   10   -0.9369
+   11   -0.6551
+   12   -0.6092
+   13   -0.5140
+   14   -0.5053
+   15   -0.4877
+   16   -0.3701
+   17   -0.3698
+   18   -0.3642
+   19    0.2025
+   20    0.3112
+   21    0.3574
+   22    0.3858
+   23    0.7350
+   24    0.8461
+   25    0.8570
+   26    0.8955
+   27    0.9262
+   28    0.9432
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.485388D+00
-              MO Center= -2.5D-01,  2.6D+00,  1.4D-01, r^2= 4.2D-01
+ Vector    8  Occ=2.000000D+00  E=-1.424273D+00
+              MO Center= -1.6D-01,  2.7D+00,  3.3D-01, r^2= 4.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.782454  2 F  s                 10     -0.246825  2 F  s          
-    11      0.235682  2 F  s          
+    15      0.795854  2 F  s                 10     -0.249625  2 F  s          
+    11      0.237949  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-9.523443D-01
-              MO Center=  7.7D-02, -4.0D-01,  3.5D-02, r^2= 3.2D+00
+ Vector    9  Occ=2.000000D+00  E=-9.687478D-01
+              MO Center=  4.4D-02, -8.1D-02,  4.1D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.399083  1 C  s                 30      0.395771  6 Cl s          
-    34      0.395454  6 Cl s                 26     -0.330219  6 Cl s          
-    15     -0.165682  2 F  s          
+     6      0.444289  1 C  s                 30      0.349618  6 Cl s          
+    34      0.340223  6 Cl s                 26     -0.289698  6 Cl s          
+     2      0.173208  1 C  s                  1     -0.159251  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.316097D-01
-              MO Center=  7.0D-02, -3.2D-01,  3.8D-02, r^2= 3.5D+00
+ Vector   10  Occ=2.000000D+00  E=-9.369024D-01
+              MO Center=  1.4D-01, -6.3D-01,  8.3D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.427730  1 C  s                 34     -0.404079  6 Cl s          
-    30     -0.388182  6 Cl s                 26      0.327711  6 Cl s          
-    15     -0.178932  2 F  s                  2      0.156718  1 C  s          
+    34      0.451720  6 Cl s                 30      0.430462  6 Cl s          
+     6     -0.382841  1 C  s                 26     -0.364127  6 Cl s          
 
- Vector   11  Occ=2.000000D+00  E=-6.473940D-01
-              MO Center= -1.6D-01,  1.6D+00,  7.5D-02, r^2= 1.5D+00
+ Vector   11  Occ=2.000000D+00  E=-6.550605D-01
+              MO Center= -1.3D-01,  1.2D+00,  2.6D-02, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.274526  1 C  pz                18      0.264477  2 F  pz         
-    14      0.244570  2 F  pz                 9      0.225205  1 C  pz         
-    19      0.187043  3 H  s                 16      0.174045  2 F  px         
-    12      0.160259  2 F  px                 3      0.155344  1 C  px         
+     5      0.327009  1 C  pz                19      0.234948  3 H  s          
+     9      0.226883  1 C  pz                 3      0.185518  1 C  px         
 
- Vector   12  Occ=2.000000D+00  E=-6.291722D-01
-              MO Center= -2.4D-01,  1.7D+00, -5.1D-02, r^2= 1.5D+00
+ Vector   12  Occ=2.000000D+00  E=-6.092096D-01
+              MO Center= -2.3D-01,  1.2D+00, -1.9D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.310433  2 F  px                12      0.286025  2 F  px         
-     3      0.254951  1 C  px                 7      0.243756  1 C  px         
-    18     -0.185382  2 F  pz                14     -0.170763  2 F  pz         
-    21      0.157317  4 H  s                 23     -0.155418  5 H  s          
-     5     -0.152003  1 C  pz         
+     3      0.315972  1 C  px                 7      0.264169  1 C  px         
+    21      0.207937  4 H  s                 23     -0.204400  5 H  s          
+     5     -0.189808  1 C  pz                16      0.176883  2 F  px         
+    12      0.162739  2 F  px                 9     -0.158491  1 C  pz         
 
- Vector   13  Occ=2.000000D+00  E=-5.727126D-01
-              MO Center= -2.2D-01,  2.2D+00,  1.1D-01, r^2= 1.3D+00
+ Vector   13  Occ=2.000000D+00  E=-5.140005D-01
+              MO Center= -1.5D-01,  2.5D+00,  2.9D-01, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.464278  2 F  py                13      0.389714  2 F  py         
-     4     -0.240140  1 C  py                18      0.201775  2 F  pz         
-     8     -0.175417  1 C  py                14      0.174302  2 F  pz         
+    18      0.479555  2 F  pz                14      0.409906  2 F  pz         
+    16      0.258076  2 F  px                12      0.221034  2 F  px         
+    17      0.160827  2 F  py                 8     -0.153107  1 C  py         
 
- Vector   14  Occ=2.000000D+00  E=-5.141715D-01
-              MO Center= -3.0D-01,  1.9D+00,  9.6D-02, r^2= 1.5D+00
+ Vector   14  Occ=2.000000D+00  E=-5.053441D-01
+              MO Center= -1.8D-01,  2.4D+00,  2.3D-01, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.492331  2 F  px                12      0.419346  2 F  px         
-     3     -0.266624  1 C  px                24      0.201494  5 H  s          
-    23      0.187787  5 H  s          
+    16      0.496797  2 F  px                12      0.424727  2 F  px         
+    18     -0.289884  2 F  pz                14     -0.247799  2 F  pz         
 
- Vector   15  Occ=2.000000D+00  E=-5.139712D-01
-              MO Center= -1.1D-01,  2.0D+00,  4.6D-02, r^2= 1.5D+00
+ Vector   15  Occ=2.000000D+00  E=-4.876904D-01
+              MO Center= -1.1D-01,  2.1D+00,  2.8D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.474072  2 F  pz                14      0.404414  2 F  pz         
-     5     -0.262897  1 C  pz                22      0.187074  4 H  s          
-    21      0.173234  4 H  s                 19     -0.160513  3 H  s          
-    17     -0.157172  2 F  py         
+    17      0.468883  2 F  py                13      0.392044  2 F  py         
+    18     -0.172525  2 F  pz                 8     -0.165969  1 C  py         
+    16     -0.166329  2 F  px                 5      0.160315  1 C  pz         
+    19      0.151285  3 H  s          
 
- Vector   16  Occ=2.000000D+00  E=-3.638278D-01
-              MO Center=  2.7D-01, -1.9D+00,  6.2D-02, r^2= 1.3D+00
+ Vector   16  Occ=2.000000D+00  E=-3.700525D-01
+              MO Center=  3.0D-01, -1.7D+00,  1.4D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.580590  6 Cl pz                33      0.550179  6 Cl pz         
-    29     -0.263288  6 Cl pz         
+    37      0.580720  6 Cl pz                33      0.552771  6 Cl pz         
+    29     -0.264267  6 Cl pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.636106D-01
-              MO Center=  2.7D-01, -1.9D+00,  6.2D-02, r^2= 1.3D+00
+ Vector   17  Occ=2.000000D+00  E=-3.698261D-01
+              MO Center=  3.0D-01, -1.7D+00,  1.4D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.577720  6 Cl px                31      0.547916  6 Cl px         
-    27     -0.262158  6 Cl px         
+    35      0.577418  6 Cl px                31      0.549946  6 Cl px         
+    27     -0.262876  6 Cl px         
 
- Vector   18  Occ=2.000000D+00  E=-3.604284D-01
-              MO Center=  2.6D-01, -1.8D+00,  6.3D-02, r^2= 1.5D+00
+ Vector   18  Occ=2.000000D+00  E=-3.642006D-01
+              MO Center=  2.8D-01, -1.5D+00,  1.5D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.575043  6 Cl py                32      0.550902  6 Cl py         
-    28     -0.262973  6 Cl py         
+    36      0.570758  6 Cl py                32      0.541251  6 Cl py         
+    28     -0.258683  6 Cl py         
 
- Vector   19  Occ=0.000000D+00  E= 2.832376D-01
-              MO Center= -1.3D-01,  1.4D+00,  4.6D-02, r^2= 1.9D+00
+ Vector   19  Occ=0.000000D+00  E= 2.024799D-01
+              MO Center= -1.9D-01,  1.4D+00, -4.5D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.918038  1 C  py                20      0.776172  3 H  s          
-     6     -0.614909  1 C  s                 15     -0.465302  2 F  s          
-    17      0.428298  2 F  py                 4      0.352764  1 C  py         
-    24      0.304297  5 H  s                 22      0.287688  4 H  s          
-     7     -0.265507  1 C  px                 9     -0.239687  1 C  pz         
+     8      0.682857  1 C  py                17      0.405091  2 F  py         
+     4      0.401760  1 C  py                15     -0.320022  2 F  s          
+    13      0.255880  2 F  py                20      0.234355  3 H  s          
+     7     -0.201780  1 C  px                 9     -0.192068  1 C  pz         
+    18      0.150306  2 F  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.180333D-01
-              MO Center= -2.5D-01,  7.9D-01, -3.4D-01, r^2= 3.1D+00
+ Vector   20  Occ=0.000000D+00  E= 3.112302D-01
+              MO Center= -2.8D-01,  7.1D-01, -4.0D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.200172  1 C  s                 22     -1.252016  4 H  s          
-    24     -1.207608  5 H  s                 20     -0.610663  3 H  s          
-     9     -0.303604  1 C  pz                17      0.219069  2 F  py         
-     8     -0.192007  1 C  py                30      0.177999  6 Cl s          
-     1     -0.173748  1 C  s                 15     -0.169893  2 F  s          
+     6      2.259365  1 C  s                 22     -1.299408  4 H  s          
+    24     -1.281237  5 H  s                 20     -0.728657  3 H  s          
+     8     -0.447675  1 C  py                 9     -0.274678  1 C  pz         
+     1     -0.155696  1 C  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.640163D-01
-              MO Center= -3.6D-01,  7.7D-01, -4.4D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.574009D-01
+              MO Center= -3.8D-01,  7.1D-01, -5.2D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.530796  5 H  s                 22      1.494625  4 H  s          
-     7     -1.206713  1 C  px                 9      0.703206  1 C  pz         
-     3     -0.271452  1 C  px                 8     -0.169358  1 C  py         
-     5      0.158127  1 C  pz         
+    24     -1.522312  5 H  s                 22      1.511818  4 H  s          
+     7     -1.197739  1 C  px                 9      0.713572  1 C  pz         
+     3     -0.267804  1 C  px                 8     -0.165964  1 C  py         
+     5      0.158981  1 C  pz         
 
- Vector   22  Occ=0.000000D+00  E= 3.777882D-01
-              MO Center=  2.8D-01,  9.7D-01,  6.5D-01, r^2= 2.4D+00
+ Vector   22  Occ=0.000000D+00  E= 3.857508D-01
+              MO Center=  2.9D-01,  1.0D+00,  6.9D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.078875  3 H  s                  9     -1.265850  1 C  pz         
-     7     -0.696388  1 C  px                24     -0.672532  5 H  s          
-    22     -0.668674  4 H  s                  6     -0.659069  1 C  s          
-     8     -0.364431  1 C  py                 5     -0.239160  1 C  pz         
-    15      0.211978  2 F  s                 17     -0.191601  2 F  py         
+    20      2.452022  3 H  s                  9     -1.392982  1 C  pz         
+     6     -0.929365  1 C  s                  7     -0.790483  1 C  px         
+    24     -0.665234  5 H  s                 22     -0.627520  4 H  s          
+     8     -0.338693  1 C  py                 5     -0.215274  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.361561D-01
-              MO Center=  2.5D-01, -1.7D+00,  5.6D-02, r^2= 2.8D+00
+ Vector   23  Occ=0.000000D+00  E= 7.349987D-01
+              MO Center=  3.1D-01, -1.7D+00,  1.5D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.740542  6 Cl s                 34     -1.597051  6 Cl s          
-    26     -0.417550  6 Cl s                  6     -0.378225  1 C  s          
-     4     -0.281484  1 C  py                 8      0.203842  1 C  py         
-    20      0.157758  3 H  s          
+    30      1.752750  6 Cl s                 34     -1.604818  6 Cl s          
+    26     -0.420918  6 Cl s                  6     -0.369879  1 C  s          
+     4     -0.227641  1 C  py                36      0.190316  6 Cl py         
+    32     -0.188551  6 Cl py                20      0.158453  3 H  s          
 
- Vector   24  Occ=0.000000D+00  E= 8.621741D-01
-              MO Center=  1.4D-01, -1.2D+00, -1.1D-03, r^2= 3.4D+00
+ Vector   24  Occ=0.000000D+00  E= 8.461352D-01
+              MO Center=  6.8D-02, -7.6D-01, -3.2D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.035304  6 Cl pz                37     -0.952245  6 Cl pz         
-     9     -0.702369  1 C  pz                31      0.358552  6 Cl px         
-    35     -0.330094  6 Cl px                19      0.304518  3 H  s          
-    29     -0.301304  6 Cl pz                 7     -0.289857  1 C  px         
-    20      0.266379  3 H  s                  5      0.246671  1 C  pz         
+     9      0.945703  1 C  pz                33     -0.901702  6 Cl pz         
+    37      0.816010  6 Cl pz                 7      0.448263  1 C  px         
+    20     -0.408807  3 H  s                 19     -0.373437  3 H  s          
+    31     -0.355011  6 Cl px                 5     -0.339778  1 C  pz         
+    35      0.321823  6 Cl px                29      0.263450  6 Cl pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.674092D-01
-              MO Center=  2.2D-01, -1.4D+00,  6.7D-02, r^2= 3.0D+00
+ Vector   25  Occ=0.000000D+00  E= 8.569670D-01
+              MO Center=  2.3D-01, -1.1D+00,  1.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.031713  6 Cl px                35     -0.954255  6 Cl px         
-     7     -0.543620  1 C  px                33     -0.421449  6 Cl pz         
-    37      0.389206  6 Cl pz                32      0.301951  6 Cl py         
-    27     -0.299808  6 Cl px                36     -0.272512  6 Cl py         
-    21      0.224827  4 H  s                 23     -0.222502  5 H  s          
+    31      0.994396  6 Cl px                35     -0.910760  6 Cl px         
+     7     -0.636547  1 C  px                33     -0.458491  6 Cl pz         
+    37      0.420022  6 Cl pz                27     -0.289616  6 Cl px         
+    23     -0.279368  5 H  s                 21      0.252331  4 H  s          
+     3      0.244621  1 C  px                 9      0.232131  1 C  pz         
 
- Vector   26  Occ=0.000000D+00  E= 8.721177D-01
-              MO Center=  1.9D-01, -1.2D+00,  4.4D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 8.955083D-01
+              MO Center=  2.2D-01, -1.2D+00,  1.1D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.005349  6 Cl py                36     -0.890649  6 Cl py         
-     4     -0.465440  1 C  py                 8      0.407017  1 C  py         
-    31     -0.351987  6 Cl px                35      0.320847  6 Cl px         
-     6     -0.313218  1 C  s                 28     -0.294737  6 Cl py         
-    23      0.193870  5 H  s                 34      0.181459  6 Cl s          
+    32      1.039127  6 Cl py                36     -0.938006  6 Cl py         
+     6     -0.352625  1 C  s                  4     -0.346150  1 C  py         
+    31     -0.315874  6 Cl px                28     -0.302735  6 Cl py         
+    33     -0.291743  6 Cl pz                35      0.292953  6 Cl px         
+    37      0.274619  6 Cl pz                 8      0.195966  1 C  py         
 
- Vector   27  Occ=0.000000D+00  E= 9.363921D-01
-              MO Center= -1.3D-01,  5.5D-01, -1.5D-01, r^2= 3.5D+00
+ Vector   27  Occ=0.000000D+00  E= 9.261536D-01
+              MO Center= -5.9D-02,  2.6D-02, -1.4D-01, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.153067  1 C  pz                 7      0.721887  1 C  px         
-     5     -0.580241  1 C  pz                19     -0.483157  3 H  s          
-    33      0.484834  6 Cl pz                37     -0.478115  6 Cl pz         
-     3     -0.377243  1 C  px                31      0.285099  6 Cl px         
-    35     -0.281552  6 Cl px                23      0.267945  5 H  s          
+     9      1.089082  1 C  pz                 7      0.691236  1 C  px         
+    33      0.581650  6 Cl pz                37     -0.579622  6 Cl pz         
+     5     -0.512923  1 C  pz                19     -0.385718  3 H  s          
+    32      0.372672  6 Cl py                36     -0.365532  6 Cl py         
+     3     -0.342466  1 C  px                31      0.322487  6 Cl px         
 
- Vector   28  Occ=0.000000D+00  E= 9.516629D-01
-              MO Center= -5.3D-02,  8.1D-01,  8.6D-02, r^2= 3.0D+00
+ Vector   28  Occ=0.000000D+00  E= 9.432303D-01
+              MO Center= -4.1D-02,  5.4D-01,  5.6D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.118434  1 C  px                 9     -0.718194  1 C  pz         
-     3     -0.605871  1 C  px                21     -0.471169  4 H  s          
-    23      0.448523  5 H  s                  5      0.386532  1 C  pz         
-    31      0.378309  6 Cl px                35     -0.379521  6 Cl px         
-    33     -0.252200  6 Cl pz                37      0.252455  6 Cl pz         
+     7      1.048526  1 C  px                 9     -0.689424  1 C  pz         
+     3     -0.579107  1 C  px                35     -0.483966  6 Cl px         
+    31      0.473945  6 Cl px                21     -0.449599  4 H  s          
+    23      0.421191  5 H  s                  5      0.376094  1 C  pz         
+    37      0.324230  6 Cl pz                33     -0.318817  6 Cl pz         
 
 
  center of mass
  --------------
- x =   0.06425983 y =   0.04096506 z =   0.12245900
+ x =   0.14064268 y =   0.15672758 z =   0.27772062
 
  moments of inertia (a.u.)
  ------------------
-         988.148929725701         117.933217970816           0.979409033466
-         117.933217970816          26.412725224178         -10.335940412834
-           0.979409033466         -10.335940412834        1001.614919816888
+         944.522275817544         103.573587434379           0.513533405632
+         103.573587434379          29.498047668557         -25.827827443309
+           0.513533405632         -25.827827443309         951.754640009928
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.25   1.99  0.39  1.53  1.05  1.29
-    2 F    9     9.47   1.98  0.44  2.44  1.55  3.05
-    3 H    1     0.75   0.52  0.23
-    4 H    1     0.77   0.49  0.29
-    5 H    1     0.77   0.49  0.28
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.14
+    1 C    6     6.31   1.99  0.41  1.50  1.08  1.34
+    2 F    9     9.50   1.98  0.44  2.43  1.55  3.09
+    3 H    1     0.72   0.55  0.17
+    4 H    1     0.75   0.48  0.27
+    5 H    1     0.75   0.48  0.27
+    6 Cl  17    17.97   2.00  1.96  5.91  1.04  2.94  1.00  3.12
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -10813,19 +8752,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.386841      0.000000      1.914099
-     1   0 1 0      2.122087      0.000000      2.997617
-     1   0 0 1     -0.258850      0.000000      3.909422
+     1   1 0 0     -0.545565      0.000000      4.307423
+     1   0 1 0      1.447188      0.000000      6.744043
+     1   0 0 1     -0.685352      0.000000      8.796660
 
-     2   2 0 0    -20.338765      0.000000     12.575775
-     2   1 1 0      2.828639      0.000000    -56.748216
-     2   1 0 1      0.013353      0.000000     -0.217739
-     2   0 2 0    -42.308006      0.000000    476.117421
-     2   0 1 1     -0.119145      0.000000      4.834378
-     2   0 0 2    -19.994071      0.000000      6.409237
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -20.144732      0.000000     12.394451
+     2   1 1 0      2.613481      0.000000    -49.426506
+     2   1 0 1     -0.042100      0.000000      1.069321
+     2   0 2 0    -42.993316      0.000000    452.852820
+     2   0 1 1     -0.730948      0.000000     13.011655
+     2   0 0 2    -20.027528      0.000000     10.667894
 
                               NWChem Gradients Module
                               -----------------------
@@ -10842,42 +8778,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.273889   2.144043  -0.062166    0.017745  -0.064587   0.015549
-   2 F      -0.498997   5.039404   0.280078    0.008200   0.045902   0.024968
-   3 H       0.718660   1.898227   1.556534   -0.028467   0.030153  -0.040527
-   4 H       0.759153   1.663184  -1.737465   -0.001164  -0.009051   0.001430
-   5 H      -2.092250   1.255023  -0.057028    0.004300  -0.007714  -0.001567
-   6 Cl      0.509579  -3.531630   0.117628   -0.000614   0.005297   0.000147
+   1 C      -0.309326   1.949369  -0.166876    0.045102  -0.065441   0.062304
+   2 F      -0.297855   5.146685   0.654172    0.016699   0.049967   0.041737
+   3 H       0.602047   1.992464   1.387345   -0.064880   0.037870  -0.101821
+   4 H       0.711092   1.536824  -1.860771   -0.003248  -0.016629   0.001855
+   5 H      -2.153366   1.133192  -0.185044    0.007435  -0.014752  -0.004361
+   6 Cl      0.569665  -3.290283   0.268755   -0.001108   0.008986   0.000285
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     2
- neb: final energy  -595.74546429491602     
+ neb: final energy  -595.68988265978555     
  neb: running bead                     3
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.36907725    1.58273682   -0.35258712     2.000
+     2    0.06082136    5.34865744    1.32417796     1.720
+     3    0.39035600    2.17330684    1.08215408     1.300
+     4    0.62674211    1.31062499   -2.07933642     1.300
+     5   -2.26157905    0.91498384   -0.41154879     1.300
+     6    0.67499334   -2.86205849    0.53472124     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     19,     0 )       0
+    2 (     25,     0 )       0
+    3 (      8,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     27,     0 )       0
+ number of -cosmo- surface points =      108
+ molecular surface =    108.734 angstrom**2
+ molecular volume  =     67.437 angstrom**3
+ G(cav/disp)       =      1.404 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -10886,31 +8848,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.30217577    1.98824017   -0.14590739     2.000
-     2   -0.33814892    5.12520997    0.57932698     1.720
-     3    0.62540941    1.97366317    1.42122215     1.300
-     4    0.72072884    1.56209221   -1.83610319     1.300
-     5   -2.14118273    1.15753958   -0.15946914     1.300
-     6    0.55762568   -3.33849366    0.23851154     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   176 )     176
-    2 (     24,   388 )     388
-    3 (      8,   110 )     110
-    4 (     10,   142 )     142
-    5 (     14,   135 )     135
-    6 (     28,   501 )     501
- number of -cosmo- surface points =      103
- molecular surface =     90.543 angstrom**2
- molecular volume  =     55.951 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -10946,7 +8883,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at      22.2s
+ Forming initial guess at      22.1s
 
 
  Loading old vectors from job with title :
@@ -10967,295 +8904,278 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 104 long, buffer is 103
-rtdb_seq_get: "cosmo:qrawe" is 104 long, buffer is 103
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.889D+04 #integrals = 1.687D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.5967401092  9.00D-01  3.10D-01     21.9
-                 2     -595.6947885298  4.03D-01  1.62D-01     22.0
-                 3     -595.7004755843  1.37D-01  5.82D-02     22.0
-                 4     -595.7017783185  5.41D-03  2.17D-03     22.1
-                 5     -595.7017840126  3.16D-04  1.53D-04     22.2
-                 6     -595.7017847497  4.90D-05  2.17D-05     22.3
-                 7     -595.7017846817  4.25D-06  1.66D-06     22.3
-                 8     -595.7017848301  7.18D-07  2.93D-07     22.4
+                 1     -595.6094487200  3.96D-03  9.73D-04     22.2
+                 2     -595.6094502345  1.77D-04  1.35D-04     22.4
+                 3     -595.6094502475  3.16D-05  2.38D-05     22.6
+                 4     -595.6094502503  5.80D-06  4.25D-06     22.8
+                 5     -595.6094502422  1.06D-06  7.70D-07     23.0
+                 6     -595.6094502535  2.10D-07  1.55D-07     23.1
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7017848301
- (electrostatic) solvation energy =       595.7017848301 (******** kcal/mol)
+                 sol phase energy =      -595.6094502535
+ (electrostatic) solvation energy =       595.6094502535 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.701784830078
-      One-electron energy =   -999.773279413261
-      Two-electron energy =    317.568915840220
- Nuclear repulsion energy =     79.995034738490
-             COSMO energy =      6.507544004472
+         Total SCF energy =   -595.609450253512
+      One-electron energy =  -1000.710286108560
+      Two-electron energy =    318.294821788959
+ Nuclear repulsion energy =     80.299706542626
+             COSMO energy =      6.506307523463
 
-        Time for solution =      0.6s
+        Time for solution =      1.0s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9766
-    2  -26.0455
-    3  -11.2287
-    4  -10.3655
-    5   -7.8283
-    6   -7.8282
-    7   -7.8282
-    8   -1.4358
-    9   -0.9635
-   10   -0.9340
-   11   -0.6514
-   12   -0.6104
-   13   -0.5237
-   14   -0.5093
-   15   -0.4958
-   16   -0.3661
-   17   -0.3657
-   18   -0.3611
-   19    0.2195
-   20    0.3125
-   21    0.3595
-   22    0.3843
-   23    0.7371
-   24    0.8514
-   25    0.8616
-   26    0.8926
-   27    0.9282
-   28    0.9459
+    1 -104.0116
+    2  -25.8863
+    3  -11.2506
+    4  -10.4008
+    5   -7.8639
+    6   -7.8629
+    7   -7.8629
+    8   -1.3003
+    9   -1.0087
+   10   -0.9465
+   11   -0.6784
+   12   -0.6217
+   13   -0.4212
+   14   -0.4054
+   15   -0.4012
+   16   -0.3916
+   17   -0.3913
+   18   -0.3551
+   19    0.1075
+   20    0.3029
+   21    0.3442
+   22    0.4378
+   23    0.7348
+   24    0.8185
+   25    0.8333
+   26    0.9156
+   27    0.9287
+   28    0.9308
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.435804D+00
-              MO Center= -1.8D-01,  2.6D+00,  2.9D-01, r^2= 4.2D-01
+ Vector    8  Occ=2.000000D+00  E=-1.300321D+00
+              MO Center=  3.1D-02,  2.8D+00,  6.9D-01, r^2= 4.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.793226  2 F  s                 10     -0.249163  2 F  s          
-    11      0.237768  2 F  s          
+    15      0.816686  2 F  s                 10     -0.251630  2 F  s          
+    11      0.232136  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-9.635471D-01
-              MO Center=  3.5D-02, -2.9D-02,  3.7D-02, r^2= 2.8D+00
+ Vector    9  Occ=2.000000D+00  E=-1.008727D+00
+              MO Center=  7.9D-02, -2.9D-01,  5.6D-02, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.451679  1 C  s                 30      0.341711  6 Cl s          
-    34      0.333581  6 Cl s                 26     -0.283346  6 Cl s          
-     2      0.174213  1 C  s                  1     -0.161038  1 C  s          
-    15     -0.155711  2 F  s          
+     6      0.424279  1 C  s                 30      0.392091  6 Cl s          
+    34      0.356146  6 Cl s                 26     -0.319397  6 Cl s          
+     2      0.166182  1 C  s                  1     -0.151425  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.340105D-01
-              MO Center=  1.4D-01, -6.9D-01,  7.9D-02, r^2= 3.0D+00
+ Vector   10  Occ=2.000000D+00  E=-9.464532D-01
+              MO Center=  1.1D-01, -3.6D-01,  8.5D-02, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.456634  6 Cl s                 30      0.436656  6 Cl s          
-     6     -0.374424  1 C  s                 26     -0.369051  6 Cl s          
+     6      0.432035  1 C  s                 34     -0.429933  6 Cl s          
+    30     -0.402575  6 Cl s                 26      0.340339  6 Cl s          
+     2      0.174583  1 C  s                  1     -0.153979  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.513774D-01
-              MO Center= -1.3D-01,  1.3D+00,  3.9D-02, r^2= 1.5D+00
+ Vector   11  Occ=2.000000D+00  E=-6.784068D-01
+              MO Center= -1.6D-01,  9.2D-01, -8.4D-02, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.319320  1 C  pz                19      0.227945  3 H  s          
-     9      0.226407  1 C  pz                 3      0.180944  1 C  px         
+     5      0.354998  1 C  pz                19      0.258332  3 H  s          
+     9      0.246945  1 C  pz                 3      0.194519  1 C  px         
 
- Vector   12  Occ=2.000000D+00  E=-6.103676D-01
-              MO Center= -2.3D-01,  1.3D+00, -1.5D-01, r^2= 1.6D+00
+ Vector   12  Occ=2.000000D+00  E=-6.217048D-01
+              MO Center= -2.8D-01,  7.2D-01, -3.9D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.304872  1 C  px                 7      0.262836  1 C  px         
-    16      0.208214  2 F  px                21      0.198836  4 H  s          
-    23     -0.195593  5 H  s                 12      0.191255  2 F  px         
-     5     -0.182593  1 C  pz                 9     -0.157329  1 C  pz         
+     3      0.351817  1 C  px                 7      0.257478  1 C  px         
+    21      0.233837  4 H  s                 23     -0.228830  5 H  s          
+     5     -0.211111  1 C  pz                22      0.165037  4 H  s          
+    24     -0.162086  5 H  s                  9     -0.155362  1 C  pz         
 
- Vector   13  Occ=2.000000D+00  E=-5.236977D-01
-              MO Center= -1.7D-01,  2.4D+00,  2.5D-01, r^2= 1.2D+00
+ Vector   13  Occ=2.000000D+00  E=-4.212408D-01
+              MO Center=  1.8D-01,  9.1D-02,  3.3D-01, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.441115  2 F  pz                14      0.377643  2 F  pz         
-    17      0.249844  2 F  py                16      0.219264  2 F  px         
-    13      0.209164  2 F  py                12      0.188392  2 F  px         
-     8     -0.167974  1 C  py                 4     -0.163971  1 C  py         
+    32      0.408007  6 Cl py                36      0.386834  6 Cl py         
+    17      0.236419  2 F  py                18      0.202832  2 F  pz         
+     8     -0.195849  1 C  py                13      0.195099  2 F  py         
+    28     -0.194121  6 Cl py                14      0.166240  2 F  pz         
 
- Vector   14  Occ=2.000000D+00  E=-5.092993D-01
-              MO Center= -2.0D-01,  2.3D+00,  1.7D-01, r^2= 1.3D+00
+ Vector   14  Occ=2.000000D+00  E=-4.053674D-01
+              MO Center=  3.6D-02,  2.7D+00,  6.8D-01, r^2= 8.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.484848  2 F  px                12      0.414851  2 F  px         
-    18     -0.278789  2 F  pz                14     -0.238482  2 F  pz         
-     3     -0.165848  1 C  px                22     -0.151234  4 H  s          
-    24      0.150701  5 H  s          
+    16      0.542137  2 F  px                12      0.440975  2 F  px         
+    18     -0.309069  2 F  pz                14     -0.251493  2 F  pz         
 
- Vector   15  Occ=2.000000D+00  E=-4.958246D-01
-              MO Center= -1.2D-01,  2.2D+00,  2.7D-01, r^2= 1.4D+00
+ Vector   15  Occ=2.000000D+00  E=-4.012165D-01
+              MO Center=  6.4D-02,  2.4D+00,  6.5D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.424363  2 F  py                13      0.354855  2 F  py         
-    18     -0.250906  2 F  pz                14     -0.216017  2 F  pz         
-    16     -0.204650  2 F  px                 5      0.174440  1 C  pz         
-    12     -0.174763  2 F  px                19      0.164941  3 H  s          
+    18      0.416104  2 F  pz                14      0.339005  2 F  pz         
+    17     -0.310400  2 F  py                16      0.278211  2 F  px         
+    13     -0.258843  2 F  py                20      0.247099  3 H  s          
+    12      0.227520  2 F  px                 6     -0.221713  1 C  s          
 
- Vector   16  Occ=2.000000D+00  E=-3.660664D-01
-              MO Center=  2.9D-01, -1.8D+00,  1.3D-01, r^2= 1.3D+00
+ Vector   16  Occ=2.000000D+00  E=-3.915770D-01
+              MO Center=  3.3D-01, -1.2D+00,  3.1D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.539273  6 Cl pz                33      0.512532  6 Cl pz         
-    29     -0.245114  6 Cl pz                35      0.217189  6 Cl px         
-    31      0.206430  6 Cl px         
+    37      0.524717  6 Cl pz                33      0.519900  6 Cl pz         
+    29     -0.246356  6 Cl pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.657384D-01
-              MO Center=  2.9D-01, -1.8D+00,  1.3D-01, r^2= 1.3D+00
+ Vector   17  Occ=2.000000D+00  E=-3.913282D-01
+              MO Center=  3.4D-01, -1.4D+00,  2.9D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.536244  6 Cl px                31      0.510126  6 Cl px         
-    27     -0.243905  6 Cl px                37     -0.216602  6 Cl pz         
-    33     -0.206028  6 Cl pz         
+    35      0.534421  6 Cl px                31      0.530568  6 Cl px         
+    27     -0.251282  6 Cl px                37     -0.163376  6 Cl pz         
+    33     -0.162442  6 Cl pz         
 
- Vector   18  Occ=2.000000D+00  E=-3.610690D-01
-              MO Center=  2.8D-01, -1.6D+00,  1.3D-01, r^2= 1.9D+00
+ Vector   18  Occ=2.000000D+00  E=-3.550612D-01
+              MO Center=  1.5D-01,  1.2D+00,  5.4D-01, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.573236  6 Cl py                32      0.545079  6 Cl py         
-    28     -0.260442  6 Cl py         
+    17      0.442107  2 F  py                36     -0.372732  6 Cl py         
+    13      0.355540  2 F  py                32     -0.330793  6 Cl py         
+    18      0.231985  2 F  pz                14      0.183149  2 F  pz         
+    28      0.158613  6 Cl py         
 
- Vector   19  Occ=0.000000D+00  E= 2.195346D-01
-              MO Center= -1.8D-01,  1.4D+00, -4.0D-02, r^2= 1.7D+00
+ Vector   19  Occ=0.000000D+00  E= 1.075361D-01
+              MO Center= -1.5D-01,  8.1D-01, -1.0D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.706080  1 C  py                17      0.422675  2 F  py         
-     4      0.395373  1 C  py                15     -0.351933  2 F  s          
-    20      0.297527  3 H  s                 13      0.261621  2 F  py         
-     7     -0.215256  1 C  px                 9     -0.207806  1 C  pz         
+     8      0.680683  1 C  py                 4      0.422156  1 C  py         
+    36      0.297156  6 Cl py                32      0.194404  6 Cl py         
+    17      0.182886  2 F  py                 7     -0.178410  1 C  px         
+     9     -0.151863  1 C  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.124700D-01
-              MO Center= -2.6D-01,  7.2D-01, -3.7D-01, r^2= 3.1D+00
+ Vector   20  Occ=0.000000D+00  E= 3.029359D-01
+              MO Center= -4.2D-01,  5.6D-01, -6.7D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.272548  1 C  s                 22     -1.294567  4 H  s          
-    24     -1.268168  5 H  s                 20     -0.764438  3 H  s          
-     8     -0.445917  1 C  py                 9     -0.255050  1 C  pz         
-     1     -0.157949  1 C  s          
+     6      2.097668  1 C  s                 22     -1.385108  4 H  s          
+    24     -1.364801  5 H  s                  9     -0.530285  1 C  pz         
+     8     -0.341847  1 C  py                20     -0.283344  3 H  s          
+     7     -0.246272  1 C  px         
 
- Vector   21  Occ=0.000000D+00  E= 3.595159D-01
-              MO Center= -3.7D-01,  7.2D-01, -5.0D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.442187D-01
+              MO Center= -4.4D-01,  5.9D-01, -6.4D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.524211  5 H  s                 22      1.509459  4 H  s          
-     7     -1.197493  1 C  px                 9      0.715903  1 C  pz         
-     3     -0.267791  1 C  px                 8     -0.166970  1 C  py         
-     5      0.159204  1 C  pz         
+    24     -1.534967  5 H  s                 22      1.513983  4 H  s          
+     7     -1.211688  1 C  px                 9      0.705053  1 C  pz         
+     3     -0.264465  1 C  px                 8     -0.165079  1 C  py         
+     5      0.153843  1 C  pz         
 
- Vector   22  Occ=0.000000D+00  E= 3.842737D-01
-              MO Center=  2.9D-01,  9.9D-01,  6.8D-01, r^2= 2.3D+00
+ Vector   22  Occ=0.000000D+00  E= 4.377762D-01
+              MO Center=  2.9D-01,  1.1D+00,  7.2D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.381821  3 H  s                  9     -1.373852  1 C  pz         
-     6     -0.863335  1 C  s                  7     -0.780928  1 C  px         
-    24     -0.680164  5 H  s                 22     -0.640480  4 H  s          
-     8     -0.337801  1 C  py                 5     -0.219897  1 C  pz         
+    20      2.913870  3 H  s                  6     -1.492062  1 C  s          
+     9     -1.445770  1 C  pz                 7     -0.777149  1 C  px         
+     8     -0.595618  1 C  py                24     -0.504462  5 H  s          
+    22     -0.468280  4 H  s                 15     -0.234253  2 F  s          
+    17      0.194213  2 F  py                 5     -0.174724  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.370896D-01
-              MO Center=  2.9D-01, -1.7D+00,  1.3D-01, r^2= 2.5D+00
+ Vector   23  Occ=0.000000D+00  E= 7.347912D-01
+              MO Center=  4.3D-01, -1.7D+00,  3.6D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.749898  6 Cl s                 34     -1.601923  6 Cl s          
-    26     -0.420408  6 Cl s                  6     -0.367817  1 C  s          
-     4     -0.240569  1 C  py                36      0.180278  6 Cl py         
-    32     -0.177458  6 Cl py                 8      0.162909  1 C  py         
-    20      0.155328  3 H  s          
+    30      1.737403  6 Cl s                 34     -1.609774  6 Cl s          
+    26     -0.411874  6 Cl s                  6     -0.334646  1 C  s          
+    32     -0.321626  6 Cl py                36      0.292604  6 Cl py         
+    20      0.177257  3 H  s          
 
- Vector   24  Occ=0.000000D+00  E= 8.514212D-01
-              MO Center=  7.5D-02, -8.0D-01, -3.0D-02, r^2= 3.7D+00
+ Vector   24  Occ=0.000000D+00  E= 8.184872D-01
+              MO Center=  9.2D-02, -6.4D-01,  3.2D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.918504  1 C  pz                33     -0.912664  6 Cl pz         
-    37      0.828456  6 Cl pz                 7      0.438027  1 C  px         
-    20     -0.387304  3 H  s                 19     -0.367891  3 H  s          
-    31     -0.368705  6 Cl px                35      0.335229  6 Cl px         
-     5     -0.332087  1 C  pz                29      0.266477  6 Cl pz         
+     9      0.945437  1 C  pz                33     -0.823865  6 Cl pz         
+    37      0.717769  6 Cl pz                20     -0.441128  3 H  s          
+     7      0.435434  1 C  px                19     -0.395278  3 H  s          
+     8      0.384257  1 C  py                32     -0.380756  6 Cl py         
+     5     -0.347523  1 C  pz                36      0.338964  6 Cl py         
 
- Vector   25  Occ=0.000000D+00  E= 8.616479D-01
-              MO Center=  2.3D-01, -1.2D+00,  1.1D-01, r^2= 3.2D+00
+ Vector   25  Occ=0.000000D+00  E= 8.332855D-01
+              MO Center=  2.5D-01, -8.4D-01,  1.9D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.997876  6 Cl px                35     -0.915676  6 Cl px         
-     7     -0.625743  1 C  px                33     -0.463652  6 Cl pz         
-    37      0.425406  6 Cl pz                27     -0.290514  6 Cl px         
-    23     -0.275675  5 H  s                 21      0.250998  4 H  s          
-     3      0.237043  1 C  px                 9      0.236021  1 C  pz         
+    31      0.936547  6 Cl px                35     -0.839207  6 Cl px         
+     7     -0.667325  1 C  px                33     -0.459391  6 Cl pz         
+    37      0.413408  6 Cl pz                 3      0.298920  1 C  px         
+    23     -0.293569  5 H  s                  9      0.283801  1 C  pz         
+    21      0.278918  4 H  s                 27     -0.273460  6 Cl px         
 
- Vector   26  Occ=0.000000D+00  E= 8.926032D-01
-              MO Center=  2.1D-01, -1.2D+00,  9.4D-02, r^2= 2.9D+00
+ Vector   26  Occ=0.000000D+00  E= 9.156435D-01
+              MO Center=  1.8D-01, -7.2D-01,  1.2D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.049920  6 Cl py                36     -0.941294  6 Cl py         
-     4     -0.378236  1 C  py                 6     -0.345383  1 C  s          
-    28     -0.306459  6 Cl py                31     -0.289885  6 Cl px         
-    35      0.266306  6 Cl px                 8      0.256449  1 C  py         
-    33     -0.234730  6 Cl pz                37      0.218824  6 Cl pz         
+    37     -0.691287  6 Cl pz                 9      0.671414  1 C  pz         
+    33      0.663299  6 Cl pz                36      0.646796  6 Cl py         
+    32     -0.628671  6 Cl py                35     -0.519495  6 Cl px         
+    31      0.498653  6 Cl px                 8      0.493799  1 C  py         
+    19     -0.405839  3 H  s                  7      0.389307  1 C  px         
 
- Vector   27  Occ=0.000000D+00  E= 9.281536D-01
-              MO Center= -6.8D-02,  8.8D-02, -1.4D-01, r^2= 3.9D+00
+ Vector   27  Occ=0.000000D+00  E= 9.287291D-01
+              MO Center=  3.1D-04,  2.3D-01,  3.6D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.096946  1 C  pz                 7      0.690812  1 C  px         
-    33      0.591276  6 Cl pz                37     -0.586039  6 Cl pz         
-     5     -0.524589  1 C  pz                19     -0.403555  3 H  s          
-     3     -0.347200  1 C  px                31      0.333057  6 Cl px         
-    35     -0.331034  6 Cl px                32      0.298762  6 Cl py         
+     7      1.150459  1 C  px                 3     -0.611478  1 C  px         
+    35     -0.594715  6 Cl px                31      0.544199  6 Cl px         
+    23      0.467227  5 H  s                  9     -0.450747  1 C  pz         
+    21     -0.332336  4 H  s                 37      0.328704  6 Cl pz         
+    33     -0.303713  6 Cl pz                36     -0.281204  6 Cl py         
 
- Vector   28  Occ=0.000000D+00  E= 9.459454D-01
-              MO Center= -4.1D-02,  5.7D-01,  6.0D-02, r^2= 3.4D+00
+ Vector   28  Occ=0.000000D+00  E= 9.308250D-01
+              MO Center= -6.9D-03, -3.5D-01, -6.3D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.057403  1 C  px                 9     -0.688466  1 C  pz         
-     3     -0.583155  1 C  px                35     -0.472061  6 Cl px         
-    31      0.464968  6 Cl px                21     -0.451193  4 H  s          
-    23      0.425812  5 H  s                  5      0.375568  1 C  pz         
-    37      0.314910  6 Cl pz                33     -0.311283  6 Cl pz         
+     9      1.063885  1 C  pz                36     -0.932929  6 Cl py         
+    32      0.842565  6 Cl py                 5     -0.483984  1 C  pz         
+    34     -0.466802  6 Cl s                 30      0.413491  6 Cl s          
+    21      0.395853  4 H  s                 37     -0.363447  6 Cl pz         
+     7      0.356441  1 C  px                33      0.336626  6 Cl pz         
 
 
  center of mass
  --------------
- x =   0.12534823 y =   0.13358908 z =   0.24665673
+ x =   0.27650244 y =   0.36177643 z =   0.55377081
 
  moments of inertia (a.u.)
  ------------------
-         952.616467436358         106.508954094636           0.768641324279
-         106.508954094636          28.478386284566         -22.560749855454
-           0.768641324279         -22.560749855454         961.329646734790
+         887.672662936407          75.688625520509          -5.199672747176
+          75.688625520509          47.421473272396         -59.767006260775
+          -5.199672747176         -59.767006260775         876.384963500646
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.30   1.99  0.41  1.51  1.07  1.33
-    2 F    9     9.49   1.98  0.44  2.43  1.55  3.08
-    3 H    1     0.72   0.54  0.18
-    4 H    1     0.76   0.48  0.27
-    5 H    1     0.75   0.49  0.27
-    6 Cl  17    17.97   2.00  1.96  5.91  1.04  2.94  1.00  3.13
+    1 C    6     6.35   1.99  0.45  1.47  1.11  1.33
+    2 F    9     9.73   1.98  0.42  2.46  1.58  3.29
+    3 H    1     0.67   0.54  0.14
+    4 H    1     0.71   0.48  0.23
+    5 H    1     0.71   0.48  0.23
+    6 Cl  17    17.82   2.00  1.96  5.91  1.06  2.94  0.97  2.98
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -11264,19 +9184,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.511280      0.000000      3.828197
-     1   0 1 0      1.598064      0.000000      5.995234
-     1   0 0 1     -0.592019      0.000000      7.818845
+     1   1 0 0     -0.872321      0.000000      8.563335
+     1   0 1 0     -0.748745      0.000000     13.378259
+     1   0 0 1     -1.746614      0.000000     17.483609
 
-     2   2 0 0    -20.184466      0.000000     12.358303
-     2   1 1 0      2.678287      0.000000    -50.968564
-     2   1 0 1     -0.024271      0.000000      0.669417
-     2   0 2 0    -42.803673      0.000000    457.278143
-     2   0 1 1     -0.559716      0.000000     11.197640
-     2   0 0 2    -20.001812      0.000000      9.531981
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -19.693840      0.000000     14.255997
+     2   1 1 0      1.233664      0.000000    -33.818418
+     2   1 0 1     -0.366107      0.000000      7.691470
+     2   0 2 0    -47.243100      0.000000    419.035198
+     2   0 1 1     -4.282996      0.000000     33.628056
+     2   0 0 2    -20.921884      0.000000     27.051757
 
                               NWChem Gradients Module
                               -----------------------
@@ -11293,42 +9210,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.302176   1.988240  -0.145907    0.038914  -0.071484   0.051459
-   2 F      -0.338149   5.125210   0.579327    0.016002   0.052614   0.040187
-   3 H       0.625409   1.973663   1.421222   -0.058167   0.040091  -0.089627
-   4 H       0.720729   1.562092  -1.836103   -0.002954  -0.015472   0.001736
-   5 H      -2.141183   1.157540  -0.159469    0.007153  -0.013463  -0.003950
-   6 Cl      0.557626  -3.338494   0.238512   -0.000947   0.007713   0.000193
+   1 C      -0.369077   1.582737  -0.352587    0.065710   0.078103   0.134334
+   2 F       0.060821   5.348657   1.324178    0.008829   0.008933   0.017098
+   3 H       0.390356   2.173307   1.082154   -0.082228  -0.051885  -0.154228
+   4 H       0.626742   1.310625  -2.079336   -0.003298  -0.018226   0.005079
+   5 H      -2.261579   0.914984  -0.411549    0.011153  -0.016647  -0.002823
+   6 Cl      0.674993  -2.862058   0.534721   -0.000166  -0.000278   0.000540
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.36   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     3
- neb: final energy  -595.70178483007828     
+ neb: final energy  -595.60945025351202     
  neb: running bead                     4
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.42906933    1.22658325   -0.53561568     2.000
+     2    0.42135921    5.54585316    1.99564290     1.720
+     3    0.17622449    2.34928420    0.77158697     1.300
+     4    0.54093845    1.08247514   -2.29704293     1.300
+     5   -2.36808562    0.69519596   -0.63919605     1.300
+     6    0.78088931   -2.43114028    0.80220574     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     19,     0 )       0
+    2 (     29,     0 )       0
+    3 (      7,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      110
+ molecular surface =    104.486 angstrom**2
+ molecular volume  =     64.678 angstrom**3
+ G(cav/disp)       =      1.382 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -11337,31 +9280,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.32922840    1.82701835   -0.22870156     2.000
-     2   -0.17834340    5.21397172    0.87745609     1.720
-     3    0.53154342    2.05282580    1.28568985     1.300
-     4    0.68300592    1.46141318   -1.93360205     1.300
-     5   -2.18947351    1.06047001   -0.26066351     1.300
-     6    0.60475248   -3.14744763    0.35740215     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   178 )     178
-    2 (     24,   408 )     408
-    3 (      8,    80 )      80
-    4 (      9,   142 )     142
-    5 (     14,   137 )     137
-    6 (     28,   487 )     487
- number of -cosmo- surface points =      102
- molecular surface =     89.778 angstrom**2
- molecular volume  =     55.530 angstrom**3
- G(cav/disp)       =      1.309 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -11418,280 +9336,2158 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 103 long, buffer is 102
-rtdb_seq_get: "cosmo:qrawe" is 103 long, buffer is 102
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.914D+04 #integrals = 1.719D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.4200888483  1.22D+00  4.03D-01     23.0
-                 2     -595.6238839182  8.67D-01  3.98D-01     23.1
-                 3     -595.6452674422  3.77D-01  1.40D-01     23.2
-                 4     -595.6512870622  1.02D-01  4.24D-02     23.2
-                 5     -595.6519035201  7.02D-03  3.48D-03     23.3
-                 6     -595.6519196367  3.23D-04  1.45D-04     23.3
-                 7     -595.6519198486  5.33D-05  2.43D-05     23.4
-                 8     -595.6519199854  7.63D-06  3.43D-06     23.5
-                 9     -595.6519199694  1.19D-06  6.02D-07     23.6
-                10     -595.6519199963  2.36D-07  1.09D-07     23.6
+                 1     -595.6305882465  3.85D-03  1.34D-03     23.3
+                 2     -595.6305896450  1.98D-04  1.68D-04     23.5
+                 3     -595.6305896578  4.39D-05  3.85D-05     23.7
+                 4     -595.6305896579  9.90D-06  8.72D-06     23.9
+                 5     -595.6305896625  2.24D-06  1.98D-06     24.0
+                 6     -595.6305896585  5.11D-07  4.47D-07     24.1
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6519199963
- (electrostatic) solvation energy =       595.6519199963 (******** kcal/mol)
+                 sol phase energy =      -595.6305896585
+ (electrostatic) solvation energy =       595.6305896585 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.651919996294
-      One-electron energy =   -999.962140567984
-      Two-electron energy =    317.796776198569
- Nuclear repulsion energy =     80.025365760400
-             COSMO energy =      6.488078612720
+         Total SCF energy =   -595.630589658487
+      One-electron energy =  -1002.087846856892
+      Two-electron energy =    318.950770133897
+ Nuclear repulsion energy =     81.057436706505
+             COSMO energy =      6.449050358003
 
-        Time for solution =      0.8s
+        Time for solution =      0.9s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9835
-    2  -25.9924
-    3  -11.2390
-    4  -10.3724
-    5   -7.8354
-    6   -7.8350
-    7   -7.8350
-    8   -1.3839
-    9   -0.9783
-   10   -0.9372
-   11   -0.6644
-   12   -0.6092
-   13   -0.4801
-   14   -0.4797
-   15   -0.4552
-   16   -0.3713
-   17   -0.3708
-   18   -0.3615
-   19    0.1598
-   20    0.3100
-   21    0.3536
-   22    0.3978
-   23    0.7392
-   24    0.8386
-   25    0.8528
-   26    0.9119
-   27    0.9294
-   28    0.9388
+    1 -104.0579
+    2  -25.8099
+    3  -11.2334
+    4  -10.4483
+    5   -7.9118
+    6   -7.9094
+    7   -7.9094
+    8   -1.2377
+    9   -1.0538
+   10   -0.9367
+   11   -0.6495
+   12   -0.6154
+   13   -0.4491
+   14   -0.4243
+   15   -0.4224
+   16   -0.3470
+   17   -0.3459
+   18   -0.3315
+   19    0.1200
+   20    0.3029
+   21    0.3419
+   22    0.4994
+   23    0.7287
+   24    0.8054
+   25    0.8154
+   26    0.8794
+   27    0.9327
+   28    0.9344
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.383887D+00
-              MO Center= -9.4D-02,  2.7D+00,  4.5D-01, r^2= 4.1D-01
+ Vector    8  Occ=2.000000D+00  E=-1.237682D+00
+              MO Center=  2.2D-01,  2.9D+00,  1.1D+00, r^2= 3.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.803574  2 F  s                 10     -0.250667  2 F  s          
-    11      0.237226  2 F  s          
+    15      0.825809  2 F  s                 10     -0.252785  2 F  s          
+    11      0.229330  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-9.783373D-01
-              MO Center=  2.5D-02,  2.4D-02,  2.9D-02, r^2= 2.5D+00
+ Vector    9  Occ=2.000000D+00  E=-1.053784D+00
+              MO Center=  2.0D-01, -6.7D-01,  1.9D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.460465  1 C  s                 30      0.331766  6 Cl s          
-    34      0.313766  6 Cl s                 26     -0.272887  6 Cl s          
-     2      0.184527  1 C  s                  1     -0.167061  1 C  s          
+    30      0.480019  6 Cl s                 34      0.410467  6 Cl s          
+    26     -0.385800  6 Cl s                  6      0.350665  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.372269D-01
-              MO Center=  1.6D-01, -7.2D-01,  1.1D-01, r^2= 2.7D+00
+ Vector   10  Occ=2.000000D+00  E=-9.366766D-01
+              MO Center= -4.0D-02,  1.0D-01, -7.2D-02, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.469376  6 Cl s                 30      0.445743  6 Cl s          
-    26     -0.377170  6 Cl s                  6     -0.363069  1 C  s          
+     6      0.549933  1 C  s                 34     -0.352117  6 Cl s          
+    30     -0.318797  6 Cl s                 26      0.266508  6 Cl s          
+     2      0.192814  1 C  s                  1     -0.182106  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.644423D-01
-              MO Center= -1.4D-01,  1.1D+00, -1.5D-02, r^2= 1.3D+00
+ Vector   11  Occ=2.000000D+00  E=-6.494779D-01
+              MO Center= -1.8D-01,  7.6D-01, -1.6D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.344422  1 C  pz                19      0.249108  3 H  s          
-     9      0.232580  1 C  pz                 3      0.194022  1 C  px         
+     5      0.322296  1 C  pz                19      0.255019  3 H  s          
+     9      0.252028  1 C  pz                 4      0.213541  1 C  py         
+     3      0.166241  1 C  px                 8      0.163952  1 C  py         
 
- Vector   12  Occ=2.000000D+00  E=-6.092096D-01
-              MO Center= -2.5D-01,  9.2D-01, -2.8D-01, r^2= 1.3D+00
+ Vector   12  Occ=2.000000D+00  E=-6.153974D-01
+              MO Center= -3.1D-01,  5.2D-01, -4.7D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.339100  1 C  px                 7      0.263402  1 C  px         
-    21      0.225505  4 H  s                 23     -0.221424  5 H  s          
-     5     -0.203349  1 C  pz                22      0.160937  4 H  s          
-     9     -0.157754  1 C  pz                24     -0.157357  5 H  s          
+     3      0.341810  1 C  px                 7      0.261676  1 C  px         
+    21      0.228751  4 H  s                 23     -0.222459  5 H  s          
+     5     -0.204358  1 C  pz                22      0.164181  4 H  s          
+    24     -0.161131  5 H  s                  9     -0.157859  1 C  pz         
 
- Vector   13  Occ=2.000000D+00  E=-4.800705D-01
-              MO Center= -1.1D-01,  2.6D+00,  4.2D-01, r^2= 7.3D-01
+ Vector   13  Occ=2.000000D+00  E=-4.490716D-01
+              MO Center=  2.7D-01, -8.2D-01,  2.8D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.552941  2 F  px                12      0.467644  2 F  px         
-    18     -0.249247  2 F  pz                14     -0.210661  2 F  pz         
+    32      0.471438  6 Cl py                36      0.419003  6 Cl py         
+    28     -0.223594  6 Cl py                 8     -0.180868  1 C  py         
+     4     -0.154678  1 C  py         
 
- Vector   14  Occ=2.000000D+00  E=-4.796832D-01
-              MO Center= -9.1D-02,  2.6D+00,  4.3D-01, r^2= 8.2D-01
+ Vector   14  Occ=2.000000D+00  E=-4.243201D-01
+              MO Center=  4.0D-01, -1.2D+00,  4.2D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.540826  2 F  pz                14      0.458209  2 F  pz         
-    16      0.247739  2 F  px                12      0.210045  2 F  px         
-     6     -0.170363  1 C  s          
+    33      0.483479  6 Cl pz                37      0.456135  6 Cl pz         
+    31      0.258350  6 Cl px                35      0.243959  6 Cl px         
+    29     -0.225890  6 Cl pz                32      0.196084  6 Cl py         
+    36      0.184618  6 Cl py         
 
- Vector   15  Occ=2.000000D+00  E=-4.551523D-01
-              MO Center= -5.8D-02,  1.9D+00,  3.3D-01, r^2= 2.6D+00
+ Vector   15  Occ=2.000000D+00  E=-4.223904D-01
+              MO Center=  3.9D-01, -1.2D+00,  4.0D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.500402  2 F  py                13      0.416825  2 F  py         
-     8     -0.206440  1 C  py                32      0.162476  6 Cl py         
+    31      0.501086  6 Cl px                35      0.473226  6 Cl px         
+    33     -0.290903  6 Cl pz                37     -0.274451  6 Cl pz         
+    27     -0.233888  6 Cl px         
 
- Vector   16  Occ=2.000000D+00  E=-3.713003D-01
-              MO Center=  3.2D-01, -1.7D+00,  1.9D-01, r^2= 1.3D+00
+ Vector   16  Occ=2.000000D+00  E=-3.469933D-01
+              MO Center=  2.2D-01,  2.9D+00,  1.1D+00, r^2= 4.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.530691  6 Cl pz                33      0.508588  6 Cl pz         
-    29     -0.242782  6 Cl pz                35      0.229546  6 Cl px         
-    31      0.219898  6 Cl px         
+    16      0.583914  2 F  px                12      0.462507  2 F  px         
+    18     -0.266758  2 F  pz                14     -0.211633  2 F  pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.707993D-01
-              MO Center=  3.2D-01, -1.7D+00,  1.9D-01, r^2= 1.3D+00
+ Vector   17  Occ=2.000000D+00  E=-3.458763D-01
+              MO Center=  2.2D-01,  2.9D+00,  1.1D+00, r^2= 5.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.526371  6 Cl px                31      0.505164  6 Cl px         
-    27     -0.241052  6 Cl px                37     -0.231522  6 Cl pz         
-    33     -0.222154  6 Cl pz         
+    18      0.534780  2 F  pz                14      0.421699  2 F  pz         
+    16      0.267677  2 F  px                17     -0.234989  2 F  py         
+    12      0.211471  2 F  px                13     -0.190739  2 F  py         
 
- Vector   18  Occ=2.000000D+00  E=-3.615046D-01
-              MO Center=  2.7D-01, -1.1D+00,  2.2D-01, r^2= 3.2D+00
+ Vector   18  Occ=2.000000D+00  E=-3.314514D-01
+              MO Center=  2.1D-01,  2.7D+00,  9.8D-01, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.554369  6 Cl py                32      0.519375  6 Cl py         
-    28     -0.248543  6 Cl py                17     -0.209761  2 F  py         
-    13     -0.167134  2 F  py         
+    17      0.549673  2 F  py                13      0.448067  2 F  py         
+    20     -0.336845  3 H  s                  6      0.313239  1 C  s          
+    18      0.227165  2 F  pz                14      0.185078  2 F  pz         
+     9      0.175198  1 C  pz         
 
- Vector   19  Occ=0.000000D+00  E= 1.598305D-01
-              MO Center= -1.8D-01,  1.2D+00, -5.8D-02, r^2= 1.9D+00
+ Vector   19  Occ=0.000000D+00  E= 1.199946D-01
+              MO Center= -6.8D-02,  1.8D-01, -1.1D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.649812  1 C  py                 4      0.418510  1 C  py         
-    17      0.339764  2 F  py                15     -0.233717  2 F  s          
-    13      0.224563  2 F  py                 7     -0.177626  1 C  px         
-    18      0.165822  2 F  pz                36      0.166167  6 Cl py         
-     6      0.161132  1 C  s                  9     -0.156657  1 C  pz         
+     8      0.755745  1 C  py                36      0.517160  6 Cl py         
+     4      0.352362  1 C  py                 6     -0.342988  1 C  s          
+    34      0.269856  6 Cl s                 32      0.261705  6 Cl py         
+     9     -0.257035  1 C  pz                 7     -0.244286  1 C  px         
+    37     -0.182309  6 Cl pz                35     -0.166024  6 Cl px         
 
- Vector   20  Occ=0.000000D+00  E= 3.100039D-01
-              MO Center= -3.3D-01,  6.6D-01, -5.1D-01, r^2= 3.0D+00
+ Vector   20  Occ=0.000000D+00  E= 3.029186D-01
+              MO Center= -4.9D-01,  4.5D-01, -7.8D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.201661  1 C  s                 22     -1.346301  4 H  s          
-    24     -1.310590  5 H  s                 20     -0.559285  3 H  s          
-     8     -0.421875  1 C  py                 9     -0.376688  1 C  pz         
-     1     -0.151155  1 C  s          
+     6      2.038688  1 C  s                 24     -1.390298  5 H  s          
+    22     -1.380687  4 H  s                  9     -0.637337  1 C  pz         
+     7     -0.337766  1 C  px                 8     -0.219087  1 C  py         
+    20     -0.159341  3 H  s                 30      0.151808  6 Cl s          
 
- Vector   21  Occ=0.000000D+00  E= 3.535871D-01
-              MO Center= -4.0D-01,  6.7D-01, -5.5D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.419331D-01
+              MO Center= -4.7D-01,  4.7D-01, -7.6D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.533450  5 H  s                 22      1.507457  4 H  s          
-     7     -1.199176  1 C  px                 9      0.712799  1 C  pz         
-     3     -0.266641  1 C  px                 8     -0.167509  1 C  py         
-     5      0.157357  1 C  pz         
+    22      1.529463  4 H  s                 24     -1.524011  5 H  s          
+     7     -1.242064  1 C  px                 9      0.714226  1 C  pz         
+     3     -0.251839  1 C  px                 8     -0.162892  1 C  py         
 
- Vector   22  Occ=0.000000D+00  E= 3.977700D-01
-              MO Center=  3.1D-01,  1.0D+00,  7.3D-01, r^2= 2.2D+00
+ Vector   22  Occ=0.000000D+00  E= 4.994476D-01
+              MO Center=  1.4D-01,  1.2D+00,  4.9D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.652789  3 H  s                  9     -1.428435  1 C  pz         
-     6     -1.157200  1 C  s                  7     -0.809743  1 C  px         
-    24     -0.607308  5 H  s                 22     -0.559636  4 H  s          
-     8     -0.373054  1 C  py                 5     -0.198106  1 C  pz         
+    20      2.700958  3 H  s                  6     -1.397041  1 C  s          
+     9     -1.231780  1 C  pz                 8     -0.945505  1 C  py         
+     7     -0.589483  1 C  px                24     -0.414670  5 H  s          
+    22     -0.393082  4 H  s                 15     -0.306170  2 F  s          
+    17      0.301906  2 F  py                 5     -0.176044  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.391803D-01
-              MO Center=  3.5D-01, -1.7D+00,  2.2D-01, r^2= 2.3D+00
+ Vector   23  Occ=0.000000D+00  E= 7.287346D-01
+              MO Center=  5.2D-01, -1.6D+00,  5.5D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.751585  6 Cl s                 34     -1.605531  6 Cl s          
-    26     -0.419866  6 Cl s                  6     -0.360788  1 C  s          
-    32     -0.242426  6 Cl py                36      0.236755  6 Cl py         
-     4     -0.188943  1 C  py                20      0.162071  3 H  s          
+    30      1.700951  6 Cl s                 34     -1.636776  6 Cl s          
+    32     -0.415576  6 Cl py                26     -0.391583  6 Cl s          
+    36      0.322433  6 Cl py                 6     -0.268158  1 C  s          
+    20      0.189061  3 H  s                  8     -0.183735  1 C  py         
+    33      0.173142  6 Cl pz         
 
- Vector   24  Occ=0.000000D+00  E= 8.385979D-01
-              MO Center=  4.2D-02, -6.0D-01, -4.7D-02, r^2= 3.5D+00
+ Vector   24  Occ=0.000000D+00  E= 8.053894D-01
+              MO Center=  2.4D-01, -7.8D-01,  2.4D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.026684  1 C  pz                33     -0.834922  6 Cl pz         
-    37      0.744161  6 Cl pz                 7      0.501861  1 C  px         
-    20     -0.457528  3 H  s                 19     -0.400585  3 H  s          
-     5     -0.370910  1 C  pz                31     -0.347635  6 Cl px         
-    35      0.310499  6 Cl px                32     -0.276950  6 Cl py         
+    33      0.835987  6 Cl pz                37     -0.715011  6 Cl pz         
+    32      0.570425  6 Cl py                36     -0.553761  6 Cl py         
+     9     -0.547995  1 C  pz                 8     -0.478293  1 C  py         
+    19      0.341200  3 H  s                 31      0.335627  6 Cl px         
+    35     -0.276873  6 Cl px                20      0.274873  3 H  s          
 
- Vector   25  Occ=0.000000D+00  E= 8.528194D-01
-              MO Center=  2.3D-01, -9.4D-01,  1.4D-01, r^2= 3.3D+00
+ Vector   25  Occ=0.000000D+00  E= 8.153603D-01
+              MO Center=  3.2D-01, -9.4D-01,  3.2D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.946736  6 Cl px                35     -0.859079  6 Cl px         
-     7     -0.688416  1 C  px                33     -0.464952  6 Cl pz         
-    37      0.422302  6 Cl pz                23     -0.299553  5 H  s          
-     3      0.285410  1 C  px                 9      0.281873  1 C  pz         
-    21      0.279997  4 H  s                 27     -0.276232  6 Cl px         
+    31      0.990550  6 Cl px                35     -0.895527  6 Cl px         
+    33     -0.505617  6 Cl pz                37      0.460899  6 Cl pz         
+     7     -0.437281  1 C  px                27     -0.287335  6 Cl px         
+    23     -0.236245  5 H  s                 21      0.229339  4 H  s          
+     3      0.227888  1 C  px                 9      0.212942  1 C  pz         
 
- Vector   26  Occ=0.000000D+00  E= 9.119230D-01
-              MO Center=  2.1D-01, -1.0D+00,  1.2D-01, r^2= 3.0D+00
+ Vector   26  Occ=0.000000D+00  E= 8.793582D-01
+              MO Center=  1.3D-01, -5.2D-01,  8.5D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.852502  6 Cl py                36     -0.781958  6 Cl py         
-    33     -0.534918  6 Cl pz                37      0.520577  6 Cl pz         
-     9     -0.491613  1 C  pz                31     -0.436898  6 Cl px         
-    35      0.419896  6 Cl px                 6     -0.334956  1 C  s          
-    19      0.309952  3 H  s                  7     -0.294308  1 C  px         
+    36      1.020058  6 Cl py                34      0.965039  6 Cl s          
+     8      0.947706  1 C  py                32     -0.724788  6 Cl py         
+    30     -0.695013  6 Cl s                 37     -0.698307  6 Cl pz         
+    33      0.563688  6 Cl pz                35     -0.529374  6 Cl px         
+    31      0.416043  6 Cl px                 4     -0.407218  1 C  py         
 
- Vector   27  Occ=0.000000D+00  E= 9.294414D-01
-              MO Center=  1.3D-02, -3.5D-01, -9.8D-02, r^2= 3.8D+00
+ Vector   27  Occ=0.000000D+00  E= 9.327492D-01
+              MO Center= -6.2D-02,  3.5D-01, -2.8D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.930472  1 C  pz                32      0.739725  6 Cl py         
-    36     -0.728203  6 Cl py                 7      0.654859  1 C  px         
-    37     -0.460408  6 Cl pz                33      0.451919  6 Cl pz         
-     5     -0.417390  1 C  pz                23      0.326029  5 H  s          
-     3     -0.308715  1 C  px                19     -0.263199  3 H  s          
+     7      1.183228  1 C  px                 9     -0.695762  1 C  pz         
+     3     -0.621311  1 C  px                35     -0.581844  6 Cl px         
+    21     -0.445157  4 H  s                 31      0.446374  6 Cl px         
+    23      0.442774  5 H  s                  5      0.365986  1 C  pz         
+    37      0.345794  6 Cl pz                33     -0.269100  6 Cl pz         
 
- Vector   28  Occ=0.000000D+00  E= 9.388298D-01
-              MO Center= -2.4D-02,  3.4D-01,  5.7D-02, r^2= 3.6D+00
+ Vector   28  Occ=0.000000D+00  E= 9.344370D-01
+              MO Center= -7.8D-02,  5.5D-02, -1.7D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.990790  1 C  px                 9     -0.704621  1 C  pz         
-     3     -0.551658  1 C  px                35     -0.547554  6 Cl px         
-    31      0.530422  6 Cl px                21     -0.437950  4 H  s          
-    23      0.387266  5 H  s                 37      0.385013  6 Cl pz         
-     5      0.381851  1 C  pz                33     -0.374801  6 Cl pz         
+     9      1.264683  1 C  pz                 7      0.696244  1 C  px         
+    36     -0.649713  6 Cl py                 5     -0.583897  1 C  pz         
+     8      0.491299  1 C  py                32      0.487028  6 Cl py         
+    37     -0.452781  6 Cl pz                19     -0.406898  3 H  s          
+    33      0.360281  6 Cl pz                 3     -0.327381  1 C  px         
 
 
  center of mass
  --------------
- x =   0.18590855 y =   0.22509145 z =   0.36973230
+ x =   0.41308855 y =   0.56857505 z =   0.83137633
 
  moments of inertia (a.u.)
  ------------------
-         922.783913216166          94.566290156386          -0.679430530688
-          94.566290156386          33.688895914445         -36.359354216479
-          -0.679430530688         -36.359354216479         924.886445636151
+         854.239800103807          45.162512654987         -17.355534421854
+          45.162512654987          81.364133543412        -100.444174689502
+         -17.355534421854        -100.444174689502         815.097718536074
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.54   1.99  0.41  1.50  1.20  1.44
+    2 F    9     9.84   1.98  0.42  2.47  1.58  3.39
+    3 H    1     0.68   0.50  0.18
+    4 H    1     0.71   0.48  0.24
+    5 H    1     0.71   0.48  0.23
+    6 Cl  17    17.52   2.00  1.96  5.91  1.09  2.95  0.93  2.69
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -1.081449      0.000000     12.842012
+     1   0 1 0     -2.899242      0.000000     20.069749
+     1   0 0 1     -2.580210      0.000000     26.219938
+
+     2   2 0 0    -19.619370      0.000000     19.000392
+     2   1 1 0     -1.131394      0.000000    -15.046973
+     2   1 0 1     -1.093636      0.000000     20.003301
+     2   0 2 0    -49.379586      0.000000    393.487143
+     2   0 1 1     -8.927494      0.000000     61.393168
+     2   0 0 2    -23.034218      0.000000     54.785023
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.429069   1.226583  -0.535616    0.026137   0.113348   0.070709
+   2 F       0.421359   5.545853   1.995643   -0.002148   0.004728  -0.000142
+   3 H       0.176224   2.349284   0.771587   -0.032906  -0.084605  -0.078323
+   4 H       0.540938   1.082475  -2.297043   -0.000613  -0.009808   0.004425
+   5 H      -2.368086   0.695196  -0.639196    0.007151  -0.009200   0.000724
+   6 Cl      0.780889  -2.431140   0.802206    0.002379  -0.014464   0.002606
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     4
+ neb: final energy  -595.63058965848677     
+ neb: sum0a,sum0b,sum0,sum0_old=  0.11979496333185723       0.11684218841488839       0.11684218841488839       0.11979496333185723                         1 T   1.0000000000000002E-002
+ neb: imax,Gmax=                   45  0.14942942742039864     
+
+ neb: Path Energy #                    5
+ neb: ----------------------------
+ neb:                     1  -595.76451116750650     
+ neb:                     2  -595.68988265978555     
+ neb:                     3  -595.60945025351202     
+ neb:                     4  -595.63058965848677     
+ neb:                     5  -595.64853154875811     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.596E+03                                            *                               
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                            *          
+ neb:                                                                                       
+ neb:                                                                                      *
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                 *                                                     
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb: -0.596E+03 *                                                                          
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.300E+01                            0.500E+01
+ neb:                                            Path
+
+ XYZ FILE for bead_list:bead                                              
+ ------------------------------------------
+                    6
+energy=   -595.764511
+C          -0.129967    1.217025    0.011417
+F          -0.349175    2.621331   -0.010145
+H           0.429645    0.964579    0.895286
+H           0.422060    0.933614   -0.867230
+H          -1.081276    0.715716    0.024032
+Cl          0.244232   -1.971061   -0.001723
+                    6
+energy=   -595.689883
+C          -0.163688    1.031561   -0.088307
+F          -0.157618    2.723507    0.346173
+H           0.318589    1.054366    0.734151
+H           0.376293    0.813252   -0.984677
+H          -1.139512    0.599659   -0.097921
+Cl          0.301453   -1.741142    0.142219
+                    6
+energy=   -595.609450
+C          -0.195307    0.837548   -0.186581
+F           0.032185    2.830386    0.700725
+H           0.206567    1.150064    0.572651
+H           0.331658    0.693553   -1.100337
+H          -1.196776    0.484188   -0.217782
+Cl          0.357191   -1.514536    0.282962
+                    6
+energy=   -595.630590
+C          -0.227054    0.649080   -0.283435
+F           0.222974    2.934738    1.056048
+H           0.093254    1.243187    0.408306
+H           0.286252    0.572821   -1.215542
+H          -1.253136    0.367882   -0.338248
+Cl          0.413229   -1.286504    0.424509
+                    6
+energy=   -595.648532
+C          -0.260082    0.465317   -0.381633
+F           0.414123    3.040166    1.412717
+H          -0.019845    1.332382    0.243257
+H           0.240698    0.451436   -1.331036
+H          -1.309431    0.250979   -0.459095
+Cl          0.470054   -1.059075    0.567428
+
+      
+     NEB Method
+     algorithm      =         3 (QN Fixed Point - Damped Verlet)
+     maxiter        =         5
+     nbeads         =         5
+     nhist          =        10
+     natoms         =         6
+     system type    =         0
+     stepsize       = 0.100E-01
+     trust          = 0.100E+00
+     kbeads         = 0.100E-02
+     Gmax tolerance = 0.450E-03
+     Grms tolerance = 0.300E-03
+     Xmax tolerance = 0.180E-03
+     Xrms tolerance = 0.120E-03
+     First Replica  = frozen
+     Last Replica   = frozen
+      
+
+     Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
+     ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
+@neb    5    -595.659124    -595.689883    -595.764511    -595.609450  0.14943  0.03603  0.00062  0.00039     24.5
+                                                                    
+
+ it,converged=                    5 F
+@neb   NEB calculation not converged
+@neb  Try increasing number of steps or...Try increasing the number of beads.
+@neb
+@neb                                          Final NEB Path Energy
+@neb Energy (au)
+@neb -0.596E+03                                            *                               
+@neb                                                                                       
+@neb                                                                                       
+@neb                                                                            *          
+@neb                                                                                       
+@neb                                                                                      *
+@neb                                                                                       
+@neb                                                                                       
+@neb                                                                                       
+@neb                                                                                       
+@neb                                 *                                                     
+@neb                                                                                       
+@neb                                                                                       
+@neb                                                                                       
+@neb                                                                                       
+@neb                                                                                       
+@neb                                                                                       
+@neb                                                                                       
+@neb                                                                                       
+@neb -0.596E+03 *                                                                          
+@neb            |....................................|....................................|
+@neb       0.100E+01                            0.300E+01                            0.500E+01
+@neb                                            Path
+
+ Task  times  cpu:       23.3s     wall:       23.3s
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+
+                    NWChem Minimum Energy Pathway Program (NEB)
+                    -------------------------------------------
+
+
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+ neb: EXISTING NEB CHAIN? RESTARTING
+ neb: RESIZING NEB CHAIN
+
+neb: maximum gradient threshold         (gmax) =   0.000450
+neb: rms gradient threshold             (grms) =   0.000300
+neb: maximum cartesian step threshold   (xmax) =   0.000180
+neb: rms cartesian step threshold       (xrms) =   0.000120
+
+neb: step size                      (stepsize) =   0.100000
+neb: fixed trust radius                (trust) =   0.100000
+neb: maximum number of steps         (maxiter) =   10
+neb: number of images in path         (nbeads) =   10
+neb: number of histories               (nhist) =   10
+neb: number of atoms                           =    6
+neb: system type                               =    0
+neb: NEB spring constant in a.u.      (kbeads) =   0.100000
+neb: NEB algorithm                 (algorithm) =    3 (QN Fixed Point - Damped Verlet)
+neb: NEB movecs filename                       = neb-fch3cl.movecs                                                               
+neb: First Replica = frozen
+neb: Last Replica  = frozen
+
+
+ neb: Calculating Initial Path Energy
+ neb: running bead                     1
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.24560219    2.29984508    0.02157476     2.000
+     2   -0.65984572    4.95359892   -0.01917036     1.720
+     3    0.81191113    1.82279137    1.69184631     1.300
+     4    0.79757737    1.76427562   -1.63882761     1.300
+     5   -2.04331657    1.35250720    0.04541360     1.300
+     6    0.46153251   -3.72476676   -0.00325575     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     17,     0 )       0
+    2 (     22,     0 )       0
+    3 (     15,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      111
+ molecular surface =    106.951 angstrom**2
+ molecular volume  =     65.825 angstrom**3
+ G(cav/disp)       =      1.395 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at      25.0s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at      25.0s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.7645111654  2.39D-07  1.30D-07     25.0
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.7645111654
+ (electrostatic) solvation energy =       595.7645111654 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.764511165361
+      One-electron energy =   -999.487017862701
+      Two-electron energy =    317.097923033684
+ Nuclear repulsion energy =     80.043557269373
+             COSMO energy =      6.581026394284
+
+        Time for solution =      0.0s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9766
+    2  -26.1117
+    3  -11.2243
+    4  -10.3656
+    5   -7.8285
+    6   -7.8285
+    7   -7.8285
+    8   -1.5396
+    9   -0.9489
+   10   -0.9315
+   11   -0.6615
+   12   -0.6614
+   13   -0.6250
+   14   -0.5083
+   15   -0.5083
+   16   -0.3667
+   17   -0.3666
+   18   -0.3640
+   19    0.3013
+   20    0.3590
+   21    0.3633
+   22    0.3636
+   23    0.7364
+   24    0.8608
+   25    0.8650
+   26    0.8672
+   27    0.9505
+   28    0.9525
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    9  Occ=2.000000D+00  E=-9.489229D-01
+              MO Center=  1.5D-01, -1.2D+00,  1.1D-03, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.488112  6 Cl s                 30      0.482187  6 Cl s          
+    26     -0.403778  6 Cl s                  6      0.272517  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.315477D-01
+              MO Center= -4.8D-02,  5.0D-01,  8.0D-03, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.503681  1 C  s                 34     -0.284726  6 Cl s          
+    30     -0.273928  6 Cl s                 15     -0.247624  2 F  s          
+    26      0.231141  6 Cl s                  2      0.185185  1 C  s          
+     1     -0.174592  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.614737D-01
+              MO Center= -2.9D-01,  2.0D+00,  5.7D-02, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.376328  2 F  px                12      0.349939  2 F  px         
+     3      0.233680  1 C  px                 7      0.229149  1 C  px         
+    18      0.177627  2 F  pz                14      0.165202  2 F  pz         
+
+ Vector   12  Occ=2.000000D+00  E=-6.614331D-01
+              MO Center= -2.0D-01,  2.0D+00, -5.7D-02, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.380881  2 F  pz                14      0.354289  2 F  pz         
+     5      0.236927  1 C  pz                 9      0.232593  1 C  pz         
+    16     -0.176394  2 F  px                12     -0.164056  2 F  px         
+
+ Vector   13  Occ=2.000000D+00  E=-6.250371D-01
+              MO Center= -2.7D-01,  2.1D+00, -2.4D-03, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.486158  2 F  py                13      0.411548  2 F  py         
+     4     -0.272647  1 C  py                15      0.154910  2 F  s          
+
+ Vector   14  Occ=2.000000D+00  E=-5.083336D-01
+              MO Center= -5.7D-02,  1.7D+00, -6.6D-02, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.431128  2 F  pz                14      0.362363  2 F  pz         
+     5     -0.298365  1 C  pz                22      0.228637  4 H  s          
+    21      0.218488  4 H  s                 20     -0.177277  3 H  s          
+    19     -0.169271  3 H  s                  9     -0.157500  1 C  pz         
+
+ Vector   15  Occ=2.000000D+00  E=-5.082743D-01
+              MO Center= -3.5D-01,  1.7D+00,  7.5D-02, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.425638  2 F  px                12      0.357710  2 F  px         
+     3     -0.294926  1 C  px                24      0.234466  5 H  s          
+    23      0.223740  5 H  s                 20     -0.162232  3 H  s          
+     7     -0.155684  1 C  px                19     -0.154946  3 H  s          
+
+ Vector   16  Occ=2.000000D+00  E=-3.667299D-01
+              MO Center=  2.4D-01, -2.0D+00, -1.6D-03, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.580471  6 Cl pz                33      0.549847  6 Cl pz         
+    29     -0.263155  6 Cl pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.666282D-01
+              MO Center=  2.4D-01, -2.0D+00, -1.8D-03, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.579954  6 Cl px                31      0.549612  6 Cl px         
+    27     -0.263017  6 Cl px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.639533D-01
+              MO Center=  2.4D-01, -1.9D+00, -1.9D-03, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.577396  6 Cl py                32      0.554519  6 Cl py         
+    28     -0.264621  6 Cl py         
+
+ Vector   19  Occ=0.000000D+00  E= 3.012988D-01
+              MO Center= -9.2D-02,  9.7D-01,  2.1D-02, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.906025  1 C  s                 20     -1.047487  3 H  s          
+    24     -1.042540  5 H  s                 22     -1.034612  4 H  s          
+     8     -0.884904  1 C  py                15      0.259250  2 F  s          
+     4     -0.206039  1 C  py         
+
+ Vector   20  Occ=0.000000D+00  E= 3.589585D-01
+              MO Center= -9.4D-03,  1.2D+00,  6.0D-02, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.306014  1 C  s                  8      0.739816  1 C  py         
+    15     -0.666175  2 F  s                 20     -0.625706  3 H  s          
+    17      0.525318  2 F  py                22     -0.472996  4 H  s          
+    13      0.255350  2 F  py                30      0.243762  6 Cl s          
+     4      0.242270  1 C  py                32      0.164638  6 Cl py         
+
+ Vector   21  Occ=0.000000D+00  E= 3.632952D-01
+              MO Center= -2.1D-01,  8.7D-01,  3.9D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.574039  3 H  s                 24     -1.323305  5 H  s          
+     7     -1.026689  1 C  px                 9     -0.940227  1 C  pz         
+    22     -0.446799  4 H  s                  3     -0.235251  1 C  px         
+     5     -0.214077  1 C  pz                 6      0.199934  1 C  s          
+
+ Vector   22  Occ=0.000000D+00  E= 3.635875D-01
+              MO Center= -7.1D-02,  8.7D-01, -4.1D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.667318  4 H  s                 24     -1.188944  5 H  s          
+     9      1.043028  1 C  pz                 7     -0.935764  1 C  px         
+    20     -0.551134  3 H  s                  5      0.237194  1 C  pz         
+     3     -0.213411  1 C  px         
+
+ Vector   23  Occ=0.000000D+00  E= 7.363902D-01
+              MO Center=  2.2D-01, -1.7D+00,  1.4D-03, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.754275  6 Cl s                 34     -1.617688  6 Cl s          
+    26     -0.418866  6 Cl s                  6     -0.409036  1 C  s          
+     4     -0.267313  1 C  py                24      0.159306  5 H  s          
+     8      0.158490  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.608332D-01
+              MO Center=  1.3D-01, -1.1D+00, -1.0D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.027753  6 Cl py                36     -0.923287  6 Cl py         
+     4     -0.506829  1 C  py                 8      0.399106  1 C  py         
+     6     -0.367895  1 C  s                 28     -0.300702  6 Cl py         
+    34      0.184269  6 Cl s                 30     -0.182737  6 Cl s          
+    19      0.159435  3 H  s                 33      0.156883  6 Cl pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.649657D-01
+              MO Center=  1.9D-01, -1.6D+00,  5.0D-03, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.143849  6 Cl pz                37     -1.059203  6 Cl pz         
+     9     -0.467517  1 C  pz                29     -0.332281  6 Cl pz         
+    31      0.269590  6 Cl px                35     -0.249195  6 Cl px         
+    19      0.197690  3 H  s                 21     -0.185832  4 H  s          
+
+ Vector   26  Occ=0.000000D+00  E= 8.672496D-01
+              MO Center=  2.3D-01, -1.7D+00,  4.0D-03, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.157902  6 Cl px                35     -1.073974  6 Cl px         
+     7     -0.449191  1 C  px                27     -0.336208  6 Cl px         
+    33     -0.272504  6 Cl pz                37      0.252795  6 Cl pz         
+    23     -0.228516  5 H  s                 24     -0.169919  5 H  s          
+
+ Vector   27  Occ=0.000000D+00  E= 9.505296D-01
+              MO Center=  6.3D-03,  1.0D+00,  7.5D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.343719  1 C  px                 3     -0.718903  1 C  px         
+    23      0.521292  5 H  s                 21     -0.382210  4 H  s          
+     9     -0.358152  1 C  pz                31      0.342380  6 Cl px         
+    35     -0.339677  6 Cl px                 5      0.190903  1 C  pz         
+     8      0.184728  1 C  py                16     -0.151777  2 F  px         
+
+ Vector   28  Occ=0.000000D+00  E= 9.524537D-01
+              MO Center= -2.2D-01,  9.7D-01, -5.9D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.354435  1 C  pz                 5     -0.721128  1 C  pz         
+    19     -0.522395  3 H  s                 21      0.382556  4 H  s          
+    33      0.364788  6 Cl pz                37     -0.361737  6 Cl pz         
+     7      0.351414  1 C  px                 3     -0.188704  1 C  px         
+    20     -0.154312  3 H  s                 18     -0.152929  2 F  pz         
+
+
+ center of mass
+ --------------
+ x =   0.00317143 y =  -0.05165896 z =  -0.00173873
+
+ moments of inertia (a.u.)
+ ------------------
+        1028.562172362122         128.855768453223          -0.098106439284
+         128.855768453223          27.563380067613           0.534892211585
+          -0.098106439284           0.534892211585        1044.912908486322
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.19   1.99  0.38  1.55  1.02  1.26
+    2 F    9     9.45   1.98  0.44  2.46  1.55  3.02
+    3 H    1     0.79   0.49  0.30
+    4 H    1     0.79   0.49  0.30
+    5 H    1     0.79   0.49  0.30
+    6 Cl  17    17.99   2.00  1.96  5.91  1.04  2.94  1.00  3.15
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.282287      0.000000     -0.000000
+     1   0 1 0      2.570101      0.000000      0.000000
+     1   0 0 1      0.018635      0.000000      0.000000
+
+     2   2 0 0    -20.496047      0.000000     13.372170
+     2   1 1 0      2.860236      0.000000    -61.907807
+     2   1 0 1     -0.007007      0.000000      0.030250
+     2   0 2 0    -42.132511      0.000000    496.699604
+     2   0 1 1      0.049247      0.000000     -0.096830
+     2   0 0 2    -20.121747      0.000000      5.556443
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.245602   2.299845   0.021575    0.000577  -0.003098  -0.000340
+   2 F      -0.659846   4.953599  -0.019170   -0.000137   0.000030   0.000123
+   3 H       0.811911   1.822791   1.691846   -0.000099   0.000150   0.000034
+   4 H       0.797577   1.764276  -1.638828   -0.000125  -0.000171   0.000196
+   5 H      -2.043317   1.352507   0.045414    0.000251  -0.000153   0.000048
+   6 Cl      0.461533  -3.724767  -0.003256   -0.000467   0.003241  -0.000061
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     1
+ neb: final energy  -595.76451116536055     
+ neb: running bead                     2
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.27392394    2.14407798   -0.06218120     2.000
+     2   -0.49896079    5.03941501    0.28009307     1.720
+     3    0.71863811    1.89820164    1.55651246     1.300
+     4    0.75913925    1.66318593   -1.73746914     1.300
+     5   -2.09222735    1.25503392   -0.05701218     1.300
+     6    0.50959124   -3.53166305    0.11763795     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     24,     0 )       0
+    3 (     13,     0 )       0
+    4 (     14,     0 )       0
+    5 (     14,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      111
+ molecular surface =    107.407 angstrom**2
+ molecular volume  =     66.289 angstrom**3
+ G(cav/disp)       =      1.397 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at      25.2s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at      25.2s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.7262825319  4.74D-01  1.31D-01     25.3
+                 2     -595.7450554445  1.36D-01  4.15D-02     25.4
+                 3     -595.7461077652  3.75D-03  1.71D-03     25.5
+                 4     -595.7461088459  1.90D-04  6.60D-05     25.7
+                 5     -595.7461088553  2.64D-05  9.77D-06     25.9
+                 6     -595.7461088590  3.90D-06  1.44D-06     26.0
+                 7     -595.7461088541  5.96D-07  2.12D-07     26.1
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.7461088541
+ (electrostatic) solvation energy =       595.7461088541 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.746108854093
+      One-electron energy =   -999.746546060893
+      Two-electron energy =    317.374356660475
+ Nuclear repulsion energy =     80.034408254604
+             COSMO energy =      6.591672291721
+
+        Time for solution =      0.9s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9776
+    2  -26.0828
+    3  -11.2238
+    4  -10.3665
+    5   -7.8294
+    6   -7.8294
+    7   -7.8293
+    8   -1.4865
+    9   -0.9554
+   10   -0.9344
+   11   -0.6491
+   12   -0.6305
+   13   -0.5740
+   14   -0.5157
+   15   -0.5153
+   16   -0.3676
+   17   -0.3674
+   18   -0.3643
+   19    0.2814
+   20    0.3164
+   21    0.3625
+   22    0.3762
+   23    0.7328
+   24    0.8588
+   25    0.8640
+   26    0.8686
+   27    0.9345
+   28    0.9502
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.486451D+00
+              MO Center= -2.5D-01,  2.6D+00,  1.4D-01, r^2= 4.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.782365  2 F  s                 10     -0.246814  2 F  s          
+    11      0.235717  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.554006D-01
+              MO Center=  9.5D-02, -5.4D-01,  3.7D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.412586  6 Cl s                 34      0.413187  6 Cl s          
+     6      0.379475  1 C  s                 26     -0.344486  6 Cl s          
+    15     -0.157302  2 F  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.343701D-01
+              MO Center=  5.3D-02, -1.8D-01,  3.6D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.445348  1 C  s                 34     -0.385961  6 Cl s          
+    30     -0.370244  6 Cl s                 26      0.312683  6 Cl s          
+    15     -0.185904  2 F  s                  2      0.163159  1 C  s          
+     1     -0.153835  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.491461D-01
+              MO Center= -1.6D-01,  1.6D+00,  7.5D-02, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.274463  1 C  pz                18      0.262249  2 F  pz         
+    14      0.242638  2 F  pz                 9      0.224579  1 C  pz         
+    19      0.187916  3 H  s                 16      0.174248  2 F  px         
+    12      0.160530  2 F  px                 3      0.156767  1 C  px         
+
+ Vector   12  Occ=2.000000D+00  E=-6.304570D-01
+              MO Center= -2.4D-01,  1.7D+00, -5.2D-02, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.308204  2 F  px                12      0.284222  2 F  px         
+     3      0.255077  1 C  px                 7      0.243100  1 C  px         
+    18     -0.185920  2 F  pz                14     -0.171432  2 F  pz         
+    21      0.158316  4 H  s                 23     -0.155721  5 H  s          
+     5     -0.153708  1 C  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-5.739950D-01
+              MO Center= -2.2D-01,  2.2D+00,  1.1D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.463976  2 F  py                13      0.389673  2 F  py         
+     4     -0.240367  1 C  py                18      0.200955  2 F  pz         
+     8     -0.176190  1 C  py                14      0.173677  2 F  pz         
+
+ Vector   14  Occ=2.000000D+00  E=-5.156620D-01
+              MO Center= -2.4D-01,  2.0D+00,  1.8D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.426999  2 F  px                12      0.363966  2 F  px         
+    18      0.255128  2 F  pz                 3     -0.226909  1 C  px         
+    14      0.218260  2 F  pz                19     -0.182493  3 H  s          
+    24      0.163164  5 H  s                 23      0.151063  5 H  s          
+
+ Vector   15  Occ=2.000000D+00  E=-5.152987D-01
+              MO Center= -1.7D-01,  1.9D+00, -3.5D-02, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.406229  2 F  pz                14      0.346488  2 F  pz         
+    16     -0.253182  2 F  px                 5     -0.223926  1 C  pz         
+    12     -0.215619  2 F  px                22      0.208131  4 H  s          
+    21      0.193316  4 H  s          
+
+ Vector   16  Occ=2.000000D+00  E=-3.675930D-01
+              MO Center=  2.7D-01, -1.9D+00,  6.2D-02, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.561069  6 Cl pz                33      0.531923  6 Cl pz         
+    29     -0.254528  6 Cl pz                35      0.154430  6 Cl px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.674257D-01
+              MO Center=  2.7D-01, -1.9D+00,  6.2D-02, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.560434  6 Cl px                31      0.531602  6 Cl px         
+    27     -0.254344  6 Cl px                37     -0.153689  6 Cl pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.642929D-01
+              MO Center=  2.6D-01, -1.8D+00,  6.3D-02, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.577028  6 Cl py                32      0.552819  6 Cl py         
+    28     -0.263887  6 Cl py         
+
+ Vector   19  Occ=0.000000D+00  E= 2.814130D-01
+              MO Center= -1.3D-01,  1.4D+00,  4.6D-02, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.918046  1 C  py                20      0.773435  3 H  s          
+     6     -0.608175  1 C  s                 15     -0.465906  2 F  s          
+    17      0.429396  2 F  py                 4      0.352349  1 C  py         
+    24      0.303115  5 H  s                 22      0.281439  4 H  s          
+     7     -0.263455  1 C  px                 9     -0.241379  1 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 3.164348D-01
+              MO Center= -2.6D-01,  7.9D-01, -3.3D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.202873  1 C  s                 22     -1.239758  4 H  s          
+    24     -1.217480  5 H  s                 20     -0.618118  3 H  s          
+     9     -0.294164  1 C  pz                17      0.218318  2 F  py         
+     8     -0.194989  1 C  py                30      0.180334  6 Cl s          
+     1     -0.173827  1 C  s                 15     -0.168924  2 F  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.625030D-01
+              MO Center= -3.5D-01,  7.7D-01, -4.4D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24     -1.526785  5 H  s                 22      1.497982  4 H  s          
+     7     -1.211441  1 C  px                 9      0.693859  1 C  pz         
+     3     -0.272605  1 C  px                 8     -0.169580  1 C  py         
+     5      0.156859  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 3.762454D-01
+              MO Center=  2.8D-01,  9.7D-01,  6.4D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.076284  3 H  s                  9     -1.271533  1 C  pz         
+     7     -0.686190  1 C  px                22     -0.684218  4 H  s          
+    24     -0.662657  5 H  s                  6     -0.652889  1 C  s          
+     8     -0.363085  1 C  py                 5     -0.241345  1 C  pz         
+    15      0.211325  2 F  s                 17     -0.191167  2 F  py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.327636D-01
+              MO Center=  2.4D-01, -1.7D+00,  5.5D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.740479  6 Cl s                 34     -1.597212  6 Cl s          
+    26     -0.417476  6 Cl s                  6     -0.383562  1 C  s          
+     4     -0.283045  1 C  py                 8      0.203644  1 C  py         
+    20      0.159593  3 H  s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.588489D-01
+              MO Center=  1.5D-01, -1.3D+00,  2.3D-03, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.041795  6 Cl pz                37     -0.958658  6 Cl pz         
+     9     -0.691108  1 C  pz                31      0.363101  6 Cl px         
+    35     -0.334378  6 Cl px                29     -0.303153  6 Cl pz         
+    19      0.298733  3 H  s                  7     -0.284398  1 C  px         
+    20      0.264073  3 H  s                  5      0.239950  1 C  pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.640376D-01
+              MO Center=  2.3D-01, -1.5D+00,  6.6D-02, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.050440  6 Cl px                35     -0.971746  6 Cl px         
+     7     -0.536032  1 C  px                33     -0.418059  6 Cl pz         
+    37      0.386294  6 Cl pz                27     -0.305230  6 Cl px         
+    32      0.257570  6 Cl py                36     -0.233318  6 Cl py         
+    23     -0.226656  5 H  s                 21      0.215893  4 H  s          
+
+ Vector   26  Occ=0.000000D+00  E= 8.685667D-01
+              MO Center=  1.9D-01, -1.2D+00,  4.5D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.021842  6 Cl py                36     -0.906443  6 Cl py         
+     4     -0.464437  1 C  py                 8      0.400061  1 C  py         
+     6     -0.318014  1 C  s                 31     -0.301646  6 Cl px         
+    28     -0.299488  6 Cl py                35      0.274295  6 Cl px         
+    34      0.192674  6 Cl s                 23      0.181999  5 H  s          
+
+ Vector   27  Occ=0.000000D+00  E= 9.345406D-01
+              MO Center= -1.4D-01,  5.7D-01, -1.6D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.158204  1 C  pz                 7      0.728207  1 C  px         
+     5     -0.581385  1 C  pz                19     -0.486824  3 H  s          
+    33      0.475078  6 Cl pz                37     -0.469197  6 Cl pz         
+     3     -0.379773  1 C  px                31      0.280333  6 Cl px         
+    35     -0.277280  6 Cl px                23      0.270212  5 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.502401D-01
+              MO Center= -5.5D-02,  8.3D-01,  8.6D-02, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.120824  1 C  px                 9     -0.723018  1 C  pz         
+     3     -0.606020  1 C  px                21     -0.473742  4 H  s          
+    23      0.449840  5 H  s                  5      0.388481  1 C  pz         
+    35     -0.371594  6 Cl px                31      0.369681  6 Cl px         
+    33     -0.248058  6 Cl pz                37      0.248753  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   0.06426976 y =   0.04095728 z =   0.12246543
+
+ moments of inertia (a.u.)
+ ------------------
+         988.160959840525         117.932990224615           0.979226146447
+         117.932990224615          26.412555883778         -10.335598492598
+           0.979226146447         -10.335598492598        1001.626587777308
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.25   1.99  0.39  1.53  1.05  1.29
+    2 F    9     9.46   1.98  0.44  2.44  1.55  3.05
+    3 H    1     0.75   0.52  0.23
+    4 H    1     0.77   0.49  0.28
+    5 H    1     0.77   0.49  0.28
+    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.14
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.386362      0.000000      1.914410
+     1   0 1 0      2.126097      0.000000      2.997353
+     1   0 0 1     -0.260962      0.000000      3.909627
+
+     2   2 0 0    -20.338072      0.000000     12.575626
+     2   1 1 0      2.816790      0.000000    -56.748204
+     2   1 0 1      0.010426      0.000000     -0.217627
+     2   0 2 0    -42.248923      0.000000    476.123169
+     2   0 1 1     -0.123358      0.000000      4.834128
+     2   0 0 2    -19.993265      0.000000      6.409306
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.273924   2.144078  -0.062181    0.018274  -0.064968   0.015828
+   2 F      -0.498961   5.039415   0.280093    0.007620   0.045110   0.024519
+   3 H       0.718638   1.898202   1.556512   -0.028079   0.031040  -0.040283
+   4 H       0.759139   1.663186  -1.737469   -0.001204  -0.009013   0.001448
+   5 H      -2.092227   1.255034  -0.057012    0.004055  -0.007957  -0.001697
+   6 Cl      0.509591  -3.531663   0.117638   -0.000666   0.005787   0.000187
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     2
+ neb: final energy  -595.74610885409277     
+ neb: running bead                     3
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.30224569    1.98831088   -0.14593716     2.000
+     2   -0.33807585    5.12523110    0.57935649     1.720
+     3    0.62536509    1.97361191    1.42117862     1.300
+     4    0.72070114    1.56209624   -1.83611068     1.300
+     5   -2.14113813    1.15756064   -0.15943796     1.300
+     6    0.55764996   -3.33855934    0.23853164     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     24,     0 )       0
+    3 (     12,     0 )       0
+    4 (     14,     0 )       0
+    5 (     14,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      110
+ molecular surface =    108.204 angstrom**2
+ molecular volume  =     66.864 angstrom**3
+ G(cav/disp)       =      1.401 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at      26.3s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at      26.3s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5975507146  8.99D-01  3.10D-01     26.4
+                 2     -595.6955251485  4.04D-01  1.63D-01     26.5
+                 3     -595.7011873977  1.37D-01  5.81D-02     26.5
+                 4     -595.7024894469  5.41D-03  2.24D-03     26.7
+                 5     -595.7024944668  3.36D-04  1.67D-04     26.8
+                 6     -595.7024944893  5.59D-05  2.67D-05     27.1
+                 7     -595.7024944888  9.36D-06  4.24D-06     27.3
+                 8     -595.7024944889  1.56D-06  7.07D-07     27.4
+                 9     -595.7024945031  2.58D-07  1.12D-07     27.5
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.7024945031
+ (electrostatic) solvation energy =       595.7024945031 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.702494503123
+      One-electron energy =   -999.851599396513
+      Two-electron energy =    317.569637828394
+ Nuclear repulsion energy =     79.994531651613
+             COSMO energy =      6.584935413383
+
+        Time for solution =      1.2s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9798
+    2  -26.0465
+    3  -11.2298
+    4  -10.3687
+    5   -7.8316
+    6   -7.8315
+    7   -7.8315
+    8   -1.4366
+    9   -0.9657
+   10   -0.9364
+   11   -0.6525
+   12   -0.6113
+   13   -0.5246
+   14   -0.5101
+   15   -0.4969
+   16   -0.3693
+   17   -0.3691
+   18   -0.3643
+   19    0.2183
+   20    0.3115
+   21    0.3587
+   22    0.3832
+   23    0.7342
+   24    0.8489
+   25    0.8587
+   26    0.8896
+   27    0.9266
+   28    0.9449
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.436600D+00
+              MO Center= -1.8D-01,  2.6D+00,  2.9D-01, r^2= 4.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.793212  2 F  s                 10     -0.249168  2 F  s          
+    11      0.237807  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.657011D-01
+              MO Center=  5.0D-02, -1.3D-01,  4.2D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.438145  1 C  s                 30      0.356777  6 Cl s          
+    34      0.349618  6 Cl s                 26     -0.296169  6 Cl s          
+     2      0.169038  1 C  s                  1     -0.156274  1 C  s          
+    15     -0.150811  2 F  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.364468D-01
+              MO Center=  1.3D-01, -5.9D-01,  7.4D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.444560  6 Cl s                 30      0.424374  6 Cl s          
+     6     -0.390441  1 C  s                 26     -0.358839  6 Cl s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.524981D-01
+              MO Center= -1.3D-01,  1.3D+00,  4.0D-02, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.319152  1 C  pz                19      0.228151  3 H  s          
+     9      0.225975  1 C  pz                 3      0.181326  1 C  px         
+
+ Vector   12  Occ=2.000000D+00  E=-6.112885D-01
+              MO Center= -2.3D-01,  1.3D+00, -1.5D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.304880  1 C  px                 7      0.262314  1 C  px         
+    16      0.207226  2 F  px                21      0.199186  4 H  s          
+    23     -0.195804  5 H  s                 12      0.190492  2 F  px         
+     5     -0.183252  1 C  pz                 9     -0.157437  1 C  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-5.246448D-01
+              MO Center= -1.7D-01,  2.4D+00,  2.5D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.440403  2 F  pz                14      0.377075  2 F  pz         
+    17      0.249674  2 F  py                16      0.220070  2 F  px         
+    13      0.209103  2 F  py                12      0.189119  2 F  px         
+     8     -0.168354  1 C  py                 4     -0.164124  1 C  py         
+
+ Vector   14  Occ=2.000000D+00  E=-5.100964D-01
+              MO Center= -2.0D-01,  2.3D+00,  1.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.485199  2 F  px                12      0.415353  2 F  px         
+    18     -0.279034  2 F  pz                14     -0.238822  2 F  pz         
+     3     -0.165518  1 C  px                22     -0.150824  4 H  s          
+    24      0.150701  5 H  s          
+
+ Vector   15  Occ=2.000000D+00  E=-4.968680D-01
+              MO Center= -1.2D-01,  2.2D+00,  2.7D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.424073  2 F  py                13      0.354708  2 F  py         
+    18     -0.251914  2 F  pz                14     -0.216878  2 F  pz         
+    16     -0.203621  2 F  px                 5      0.174232  1 C  pz         
+    12     -0.173841  2 F  px                19      0.164541  3 H  s          
+
+ Vector   16  Occ=2.000000D+00  E=-3.693243D-01
+              MO Center=  2.9D-01, -1.8D+00,  1.3D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.580970  6 Cl pz                33      0.552316  6 Cl pz         
+    29     -0.264123  6 Cl pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.691146D-01
+              MO Center=  2.9D-01, -1.8D+00,  1.3D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.578286  6 Cl px                31      0.550059  6 Cl px         
+    27     -0.263007  6 Cl px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.642932D-01
+              MO Center=  2.8D-01, -1.6D+00,  1.3D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.573161  6 Cl py                32      0.545069  6 Cl py         
+    28     -0.260425  6 Cl py         
+
+ Vector   19  Occ=0.000000D+00  E= 2.183061D-01
+              MO Center= -1.8D-01,  1.4D+00, -4.0D-02, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.706377  1 C  py                17      0.422997  2 F  py         
+     4      0.394872  1 C  py                15     -0.351932  2 F  s          
+    20      0.297855  3 H  s                 13      0.261831  2 F  py         
+     7     -0.214401  1 C  px                 9     -0.208224  1 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 3.115400D-01
+              MO Center= -2.7D-01,  7.2D-01, -3.6D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.273900  1 C  s                 22     -1.287949  4 H  s          
+    24     -1.271948  5 H  s                 20     -0.768419  3 H  s          
+     8     -0.445669  1 C  py                 9     -0.250023  1 C  pz         
+     1     -0.158025  1 C  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.586516D-01
+              MO Center= -3.7D-01,  7.2D-01, -5.0D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24     -1.521533  5 H  s                 22      1.511702  4 H  s          
+     7     -1.199041  1 C  px                 9      0.712483  1 C  pz         
+     3     -0.268370  1 C  px                 8     -0.166079  1 C  py         
+     5      0.159102  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 3.831790D-01
+              MO Center=  2.9D-01,  9.9D-01,  6.8D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.379890  3 H  s                  9     -1.375336  1 C  pz         
+     6     -0.858855  1 C  s                  7     -0.777582  1 C  px         
+    24     -0.678275  5 H  s                 22     -0.646612  4 H  s          
+     8     -0.337915  1 C  py                 5     -0.220894  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.341912D-01
+              MO Center=  2.9D-01, -1.7D+00,  1.3D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.750747  6 Cl s                 34     -1.602970  6 Cl s          
+    26     -0.420542  6 Cl s                  6     -0.371480  1 C  s          
+     4     -0.241120  1 C  py                36      0.174982  6 Cl py         
+    32     -0.171497  6 Cl py                 8      0.161872  1 C  py         
+    20      0.157700  3 H  s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.489197D-01
+              MO Center=  8.1D-02, -8.4D-01, -2.5D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.925450  6 Cl pz                 9      0.906437  1 C  pz         
+    37      0.840885  6 Cl pz                 7      0.425229  1 C  px         
+    20     -0.385326  3 H  s                 19     -0.362243  3 H  s          
+    31     -0.361448  6 Cl px                35      0.328910  6 Cl px         
+     5     -0.325190  1 C  pz                29      0.270141  6 Cl pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.586828D-01
+              MO Center=  2.4D-01, -1.2D+00,  1.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.007752  6 Cl px                35     -0.925229  6 Cl px         
+     7     -0.618138  1 C  px                33     -0.456279  6 Cl pz         
+    37      0.418911  6 Cl pz                27     -0.293352  6 Cl px         
+    23     -0.272144  5 H  s                 21      0.244213  4 H  s          
+     3      0.231279  1 C  px                 9      0.221107  1 C  pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.895980D-01
+              MO Center=  2.2D-01, -1.2D+00,  9.5D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.053094  6 Cl py                36     -0.945163  6 Cl py         
+     4     -0.375872  1 C  py                 6     -0.345741  1 C  s          
+    28     -0.307315  6 Cl py                31     -0.287196  6 Cl px         
+    35      0.263898  6 Cl px                 8      0.253656  1 C  py         
+    33     -0.233129  6 Cl pz                37      0.217329  6 Cl pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.265775D-01
+              MO Center= -7.5D-02,  1.2D-01, -1.5D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.108250  1 C  pz                 7      0.697464  1 C  px         
+    33      0.581227  6 Cl pz                37     -0.576978  6 Cl pz         
+     5     -0.528724  1 C  pz                19     -0.409231  3 H  s          
+     3     -0.350040  1 C  px                31      0.327985  6 Cl px         
+    35     -0.326442  6 Cl px                32      0.291709  6 Cl py         
+
+ Vector   28  Occ=0.000000D+00  E= 9.448568D-01
+              MO Center= -4.5D-02,  6.0D-01,  5.9D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.063326  1 C  px                 9     -0.692593  1 C  pz         
+     3     -0.585091  1 C  px                35     -0.462602  6 Cl px         
+    21     -0.454628  4 H  s                 31      0.454616  6 Cl px         
+    23      0.428569  5 H  s                  5      0.377105  1 C  pz         
+    37      0.308414  6 Cl pz                33     -0.304213  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   0.12536810 y =   0.13357352 z =   0.24666958
+
+ moments of inertia (a.u.)
+ ------------------
+         952.639983144005         106.508217326157           0.767770484727
+         106.508217326157          28.478814021417         -22.560126935790
+           0.767770484727         -22.560126935790         961.352500397281
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.30   1.99  0.41  1.51  1.07  1.33
+    2 F    9     9.49   1.98  0.44  2.43  1.55  3.08
+    3 H    1     0.72   0.54  0.18
+    4 H    1     0.76   0.48  0.27
+    5 H    1     0.76   0.49  0.27
+    6 Cl  17    17.97   2.00  1.96  5.91  1.04  2.94  1.00  3.13
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.511340      0.000000      3.828821
+     1   0 1 0      1.602541      0.000000      5.994705
+     1   0 0 1     -0.591910      0.000000      7.819253
+
+     2   2 0 0    -20.185018      0.000000     12.358285
+     2   1 1 0      2.672861      0.000000    -50.968374
+     2   1 0 1     -0.025267      0.000000      0.669994
+     2   0 2 0    -42.762122      0.000000    457.289095
+     2   0 1 1     -0.557559      0.000000     11.197142
+     2   0 0 2    -20.000906      0.000000      9.532398
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.302246   1.988311  -0.145937    0.039594  -0.071935   0.051184
+   2 F      -0.338076   5.125231   0.579356    0.015499   0.052331   0.040257
+   3 H       0.625365   1.973612   1.421179   -0.058076   0.040003  -0.089629
+   4 H       0.720701   1.562096  -1.836111   -0.002923  -0.015422   0.001771
+   5 H      -2.141138   1.157561  -0.159438    0.006859  -0.013667  -0.003971
+   6 Cl      0.557650  -3.338559   0.238532   -0.000952   0.008690   0.000388
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     3
+ neb: final energy  -595.70249450312292     
+ neb: running bead                     4
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.32924317    1.82715835   -0.22877981     2.000
+     2   -0.17829596    5.21400923    0.87750755     1.720
+     3    0.53148322    2.05274527    1.28561480     1.300
+     4    0.68297511    1.46142421   -1.93362618     1.300
+     5   -2.18943690    1.06045616   -0.26054586     1.300
+     6    0.60477421   -3.14754177    0.35741046     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     24,     0 )       0
+    3 (      9,     0 )       0
+    4 (     14,     0 )       0
+    5 (     14,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      107
+ molecular surface =    107.163 angstrom**2
+ molecular volume  =     66.234 angstrom**3
+ G(cav/disp)       =      1.396 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at      27.7s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at      27.7s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.4199762848  1.22D+00  4.03D-01     27.8
+                 2     -595.6245968060  8.71D-01  3.99D-01     27.9
+                 3     -595.6459550838  3.79D-01  1.41D-01     28.0
+                 4     -595.6520430814  1.02D-01  4.24D-02     28.0
+                 5     -595.6526678947  7.02D-03  3.45D-03     28.1
+                 6     -595.6526831122  3.40D-04  1.56D-04     28.3
+                 7     -595.6526831351  5.78D-05  2.65D-05     28.6
+                 8     -595.6526831361  1.02D-05  4.68D-06     28.8
+                 9     -595.6526831340  1.82D-06  8.83D-07     28.9
+                10     -595.6526831497  3.26D-07  1.60D-07     29.0
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.6526831497
+ (electrostatic) solvation energy =       595.6526831497 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.652683149740
+      One-electron energy =  -1000.029396297523
+      Two-electron energy =    317.797683861953
+ Nuclear repulsion energy =     80.024303023885
+             COSMO energy =      6.554726261945
+
+        Time for solution =      1.3s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9862
+    2  -25.9933
+    3  -11.2397
+    4  -10.3752
+    5   -7.8382
+    6   -7.8378
+    7   -7.8378
+    8   -1.3848
+    9   -0.9799
+   10   -0.9393
+   11   -0.6651
+   12   -0.6099
+   13   -0.4809
+   14   -0.4806
+   15   -0.4562
+   16   -0.3741
+   17   -0.3738
+   18   -0.3640
+   19    0.1589
+   20    0.3094
+   21    0.3530
+   22    0.3973
+   23    0.7367
+   24    0.8367
+   25    0.8503
+   26    0.9096
+   27    0.9279
+   28    0.9378
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.384764D+00
+              MO Center= -9.4D-02,  2.7D+00,  4.5D-01, r^2= 4.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.803597  2 F  s                 10     -0.250674  2 F  s          
+    11      0.237240  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.799426D-01
+              MO Center=  3.6D-02, -3.8D-02,  3.4D-02, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.451368  1 C  s                 30      0.342533  6 Cl s          
+    34      0.325455  6 Cl s                 26     -0.282105  6 Cl s          
+     2      0.180899  1 C  s                  1     -0.163781  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.392926D-01
+              MO Center=  1.5D-01, -6.6D-01,  1.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.461523  6 Cl s                 30      0.437392  6 Cl s          
+     6     -0.374773  1 C  s                 26     -0.370312  6 Cl s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.651266D-01
+              MO Center= -1.4D-01,  1.1D+00, -1.5D-02, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.344401  1 C  pz                19      0.249073  3 H  s          
+     9      0.232337  1 C  pz                 3      0.194069  1 C  px         
+
+ Vector   12  Occ=2.000000D+00  E=-6.099268D-01
+              MO Center= -2.5D-01,  9.2D-01, -2.8D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.338996  1 C  px                 7      0.263007  1 C  px         
+    21      0.225488  4 H  s                 23     -0.221481  5 H  s          
+     5     -0.203499  1 C  pz                22      0.160766  4 H  s          
+     9     -0.157961  1 C  pz                24     -0.157697  5 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-4.809391D-01
+              MO Center= -1.1D-01,  2.6D+00,  4.2D-01, r^2= 7.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.577267  2 F  px                12      0.488322  2 F  px         
+    18     -0.187183  2 F  pz                14     -0.158127  2 F  pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.806443D-01
+              MO Center= -8.9D-02,  2.6D+00,  4.3D-01, r^2= 8.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.565231  2 F  pz                14      0.478834  2 F  pz         
+    16      0.184225  2 F  px                 6     -0.167207  1 C  s          
+    12      0.156292  2 F  px         
+
+ Vector   15  Occ=2.000000D+00  E=-4.561900D-01
+              MO Center= -5.6D-02,  1.9D+00,  3.3D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.499349  2 F  py                13      0.416001  2 F  py         
+     8     -0.206022  1 C  py                32      0.165520  6 Cl py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.741141D-01
+              MO Center=  3.2D-01, -1.7D+00,  1.9D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.574011  6 Cl pz                33      0.550109  6 Cl pz         
+    29     -0.262600  6 Cl pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.738099D-01
+              MO Center=  3.2D-01, -1.7D+00,  1.9D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.569508  6 Cl px                31      0.546160  6 Cl px         
+    27     -0.260660  6 Cl px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.640319D-01
+              MO Center=  2.7D-01, -1.1D+00,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.553537  6 Cl py                32      0.518661  6 Cl py         
+    28     -0.248174  6 Cl py                17     -0.212414  2 F  py         
+    13     -0.169409  2 F  py         
+
+ Vector   19  Occ=0.000000D+00  E= 1.589472D-01
+              MO Center= -1.8D-01,  1.2D+00, -5.8D-02, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.649965  1 C  py                 4      0.418358  1 C  py         
+    17      0.339886  2 F  py                15     -0.233765  2 F  s          
+    13      0.224663  2 F  py                 7     -0.177079  1 C  px         
+    18      0.165837  2 F  pz                36      0.165245  6 Cl py         
+     6      0.160232  1 C  s                  9     -0.156987  1 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 3.093995D-01
+              MO Center= -3.4D-01,  6.6D-01, -5.1D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.201585  1 C  s                 22     -1.340800  4 H  s          
+    24     -1.315897  5 H  s                 20     -0.558885  3 H  s          
+     8     -0.422643  1 C  py                 9     -0.374233  1 C  pz         
+     1     -0.151147  1 C  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.529534D-01
+              MO Center= -4.0D-01,  6.7D-01, -5.6D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24     -1.529401  5 H  s                 22      1.511265  4 H  s          
+     7     -1.199611  1 C  px                 9      0.711932  1 C  pz         
+     3     -0.266796  1 C  px                 8     -0.166378  1 C  py         
+     5      0.157617  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 3.973029D-01
+              MO Center=  3.1D-01,  1.0D+00,  7.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.652532  3 H  s                  9     -1.428747  1 C  pz         
+     6     -1.157492  1 C  s                  7     -0.807792  1 C  px         
+    24     -0.604899  5 H  s                 22     -0.561258  4 H  s          
+     8     -0.372468  1 C  py                 5     -0.198469  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.367244D-01
+              MO Center=  3.5D-01, -1.7D+00,  2.2D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.753033  6 Cl s                 34     -1.607199  6 Cl s          
+    26     -0.420133  6 Cl s                  6     -0.362815  1 C  s          
+    32     -0.238291  6 Cl py                36      0.232851  6 Cl py         
+     4     -0.188837  1 C  py                20      0.163424  3 H  s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.367356D-01
+              MO Center=  4.8D-02, -6.3D-01, -4.0D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.016635  1 C  pz                33     -0.848594  6 Cl pz         
+    37      0.757472  6 Cl pz                 7      0.487646  1 C  px         
+    20     -0.455360  3 H  s                 19     -0.395367  3 H  s          
+     5     -0.365506  1 C  pz                31     -0.341213  6 Cl px         
+    35      0.305139  6 Cl px                32     -0.277630  6 Cl py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.502885D-01
+              MO Center=  2.3D-01, -9.7D-01,  1.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.957770  6 Cl px                35     -0.869788  6 Cl px         
+     7     -0.681083  1 C  px                33     -0.458750  6 Cl pz         
+    37      0.417080  6 Cl pz                23     -0.295852  5 H  s          
+     3      0.279806  1 C  px                27     -0.279403  6 Cl px         
+    21      0.273133  4 H  s                  9      0.264926  1 C  pz         
+
+ Vector   26  Occ=0.000000D+00  E= 9.095533D-01
+              MO Center=  2.1D-01, -1.0D+00,  1.3D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.875061  6 Cl py                36     -0.804685  6 Cl py         
+    33     -0.517930  6 Cl pz                37      0.503960  6 Cl pz         
+     9     -0.470818  1 C  pz                31     -0.428406  6 Cl px         
+    35      0.411658  6 Cl px                 6     -0.337832  1 C  s          
+    19      0.304201  3 H  s                  7     -0.280684  1 C  px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.278958D-01
+              MO Center=  2.9D-03, -3.0D-01, -1.1D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.959469  1 C  pz                32      0.713888  6 Cl py         
+    36     -0.705188  6 Cl py                 7      0.660814  1 C  px         
+    37     -0.470103  6 Cl pz                33      0.461105  6 Cl pz         
+     5     -0.430723  1 C  pz                23      0.321346  5 H  s          
+     3     -0.311688  1 C  px                19     -0.276698  3 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.377572D-01
+              MO Center= -2.8D-02,  3.7D-01,  5.5D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.003073  1 C  px                 9     -0.702021  1 C  pz         
+     3     -0.556929  1 C  px                35     -0.539396  6 Cl px         
+    31      0.521229  6 Cl px                21     -0.439379  4 H  s          
+    23      0.393412  5 H  s                  5      0.380775  1 C  pz         
+    37      0.375154  6 Cl pz                33     -0.364446  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   0.18592927 y =   0.22507720 z =   0.36973735
+
+ moments of inertia (a.u.)
+ ------------------
+         922.820253814502          94.567251498840          -0.679906923519
+          94.567251498840          33.690743710878         -36.360984209991
+          -0.679906923519         -36.360984209991         924.920766943413
 
   Mulliken analysis of the total density
   --------------------------------------
@@ -11701,7 +11497,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     1 C    6     6.33   1.99  0.43  1.48  1.08  1.35
     2 F    9     9.56   1.98  0.44  2.44  1.56  3.14
     3 H    1     0.70   0.55  0.15
-    4 H    1     0.74   0.48  0.26
+    4 H    1     0.74   0.48  0.25
     5 H    1     0.73   0.48  0.25
     6 Cl  17    17.94   2.00  1.96  5.91  1.05  2.94  0.99  3.10
 
@@ -11712,19 +11508,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.652524      0.000000      5.725407
-     1   0 1 0      0.873581      0.000000      8.955955
-     1   0 0 1     -0.997356      0.000000     11.692156
+     1   1 0 0     -0.652127      0.000000      5.726060
+     1   0 1 0      0.877745      0.000000      8.955449
+     1   0 0 1     -0.997448      0.000000     11.692310
 
-     2   2 0 0    -20.002068      0.000000     12.696770
-     2   1 1 0      2.350107      0.000000    -44.568741
-     2   1 0 1     -0.112584      0.000000      2.651205
-     2   0 2 0    -44.084108      0.000000    440.581156
-     2   0 1 1     -1.496112      0.000000     19.081932
-     2   0 0 2    -20.175877      0.000000     14.874467
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -20.003630      0.000000     12.696856
+     2   1 1 0      2.348666      0.000000    -44.569278
+     2   1 0 1     -0.112007      0.000000      2.651548
+     2   0 2 0    -44.070250      0.000000    440.597493
+     2   0 1 1     -1.495940      0.000000     19.082391
+     2   0 0 2    -20.173941      0.000000     14.875435
 
                               NWChem Gradients Module
                               -----------------------
@@ -11741,42 +11534,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.329228   1.827018  -0.228702    0.058505  -0.029226   0.096709
-   2 F      -0.178343   5.213972   0.877456    0.017926   0.037626   0.039683
-   3 H       0.531543   2.052826   1.285690   -0.081028   0.019163  -0.134369
-   4 H       0.683006   1.461413  -1.933602   -0.003945  -0.018927   0.002732
-   5 H      -2.189474   1.060470  -0.260664    0.009700  -0.016669  -0.004896
-   6 Cl      0.604752  -3.147448   0.357402   -0.001157   0.008033   0.000141
+   1 C      -0.329243   1.827158  -0.228780    0.059752  -0.029445   0.097091
+   2 F      -0.178296   5.214009   0.877508    0.017527   0.037162   0.039706
+   3 H       0.531483   2.052745   1.285615   -0.081225   0.019190  -0.134575
+   4 H       0.682975   1.461424  -1.933626   -0.003989  -0.018875   0.002741
+   5 H      -2.189437   1.060456  -0.260546    0.009345  -0.016780  -0.004862
+   6 Cl      0.604774  -3.147542   0.357410   -0.001411   0.008747  -0.000100
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     4
- neb: final energy  -595.65191999629394     
+ neb: final energy  -595.65268314974026     
  neb: running bead                     5
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.35579922    1.66421066   -0.31131801     2.000
+     2   -0.01888441    5.30377470    1.17528783     1.720
+     3    0.43739841    2.13311965    1.14997432     1.300
+     4    0.64548644    1.36089140   -2.03076634     1.300
+     5   -2.23753167    0.96347461   -0.36121448     1.300
+     6    0.65158696   -2.95721959    0.47561765     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     25,     0 )       0
+    3 (      9,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     27,     0 )       0
+ number of -cosmo- surface points =      108
+ molecular surface =    108.608 angstrom**2
+ molecular volume  =     67.259 angstrom**3
+ G(cav/disp)       =      1.403 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -11785,31 +11604,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.35586965    1.66399008   -0.31118011     2.000
-     2   -0.01888549    5.30371887    1.17521200     1.720
-     3    0.43747238    2.13323067    1.15008415     1.300
-     4    0.64551679    1.36087172   -2.03072127     1.300
-     5   -2.23755019    0.96353852   -0.36144222     1.300
-     6    0.65157269   -2.95709844    0.47562840     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   187 )     187
-    2 (     25,   424 )     424
-    3 (      8,    60 )      60
-    4 (     11,   146 )     146
-    5 (     14,   141 )     141
-    6 (     28,   483 )     483
- number of -cosmo- surface points =      107
- molecular surface =     90.686 angstrom**2
- molecular volume  =     56.136 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -11845,7 +11639,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at      24.6s
+ Forming initial guess at      29.2s
 
 
  Loading old vectors from job with title :
@@ -11853,7 +11647,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at      24.6s
+ Starting SCF solution at      29.2s
 
 
 
@@ -11867,281 +11661,269 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.908D+04 #integrals = 1.750D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.3566768041  1.28D+00  3.04D-01     24.2
-                 2     -595.5908703612  8.09D-01  3.48D-01     24.3
-                 3     -595.6090981647  3.59D-01  1.03D-01     24.4
-                 4     -595.6163865792  8.32D-02  3.48D-02     24.5
-                 5     -595.6169591416  6.59D-03  3.44D-03     24.5
-                 6     -595.6169766098  4.96D-04  3.76D-04     24.6
-                 7     -595.6169769223  9.07D-05  6.38D-05     24.7
-                 8     -595.6169769306  1.30D-05  6.05D-06     24.8
-                 9     -595.6169769169  3.61D-06  2.66D-06     24.9
-                10     -595.6169768575  7.50D-07  3.21D-07     24.9
+                 1     -595.3563296881  1.28D+00  3.03D-01     29.3
+                 2     -595.5912374840  8.11D-01  3.50D-01     29.4
+                 3     -595.6094863112  3.60D-01  1.03D-01     29.5
+                 4     -595.6168220823  8.33D-02  3.50D-02     29.5
+                 5     -595.6174019154  6.60D-03  3.41D-03     29.6
+                 6     -595.6174183828  5.23D-04  3.93D-04     29.8
+                 7     -595.6174184765  9.73D-05  6.83D-05     30.1
+                 8     -595.6174184793  1.84D-05  1.21D-05     30.3
+                 9     -595.6174184851  3.45D-06  2.19D-06     30.5
+                10     -595.6174184857  6.54D-07  3.97D-07     30.6
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6169768575
- (electrostatic) solvation energy =       595.6169768575 (******** kcal/mol)
+                 sol phase energy =      -595.6174184857
+ (electrostatic) solvation energy =       595.6174184857 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.616976857487
-      One-electron energy =  -1000.388763275682
-      Two-electron energy =    318.120165165829
- Nuclear repulsion energy =     80.181756084908
-             COSMO energy =      6.469865167458
+         Total SCF energy =   -595.617418485723
+      One-electron energy =  -1000.441564076153
+      Two-electron energy =    318.120096680940
+ Nuclear repulsion energy =     80.180060329304
+             COSMO energy =      6.523988580186
 
-        Time for solution =      0.8s
+        Time for solution =      1.4s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9988
-    2  -25.9217
-    3  -11.2482
-    4  -10.3879
-    5   -7.8510
-    6   -7.8502
-    7   -7.8502
-    8   -1.3273
-    9   -0.9970
-   10   -0.9427
-   11   -0.6758
-   12   -0.6176
-   13   -0.4308
-   14   -0.4293
-   15   -0.4225
-   16   -0.3825
-   17   -0.3818
-   18   -0.3589
-   19    0.1192
-   20    0.3056
-   21    0.3473
-   22    0.4225
-   23    0.7382
-   24    0.8260
-   25    0.8411
-   26    0.9180
-   27    0.9319
-   28    0.9337
+    1 -104.0010
+    2  -25.9223
+    3  -11.2491
+    4  -10.3901
+    5   -7.8532
+    6   -7.8524
+    7   -7.8524
+    8   -1.3279
+    9   -0.9985
+   10   -0.9443
+   11   -0.6767
+   12   -0.6184
+   13   -0.4315
+   14   -0.4300
+   15   -0.4236
+   16   -0.3847
+   17   -0.3842
+   18   -0.3604
+   19    0.1186
+   20    0.3049
+   21    0.3466
+   22    0.4216
+   23    0.7362
+   24    0.8243
+   25    0.8391
+   26    0.9162
+   27    0.9309
+   28    0.9321
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.327298D+00
-              MO Center= -1.1D-02,  2.8D+00,  6.1D-01, r^2= 4.1D-01
+ Vector    8  Occ=2.000000D+00  E=-1.327874D+00
+              MO Center= -1.0D-02,  2.8D+00,  6.1D-01, r^2= 4.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.812793  2 F  s                 10     -0.251394  2 F  s          
-    11      0.234016  2 F  s          
+    15      0.812810  2 F  s                 10     -0.251401  2 F  s          
+    11      0.234032  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-9.970194D-01
-              MO Center=  4.9D-02, -1.3D-01,  3.4D-02, r^2= 2.3D+00
+ Vector    9  Occ=2.000000D+00  E=-9.985446D-01
+              MO Center=  5.5D-02, -1.7D-01,  3.9D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.444906  1 C  s                 30      0.362080  6 Cl s          
-    34      0.332258  6 Cl s                 26     -0.295661  6 Cl s          
-     2      0.178231  1 C  s                  1     -0.160765  1 C  s          
+     6      0.439175  1 C  s                 30      0.367674  6 Cl s          
+    34      0.338509  6 Cl s                 26     -0.300493  6 Cl s          
+     2      0.176060  1 C  s                  1     -0.158775  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.426741D-01
-              MO Center=  1.4D-01, -5.3D-01,  1.1D-01, r^2= 2.6D+00
+ Vector   10  Occ=2.000000D+00  E=-9.443040D-01
+              MO Center=  1.3D-01, -5.0D-01,  1.0D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.452157  6 Cl s                 30      0.426193  6 Cl s          
-     6     -0.396840  1 C  s                 26     -0.360491  6 Cl s          
-     2     -0.161544  1 C  s          
+    34      0.447759  6 Cl s                 30      0.421168  6 Cl s          
+     6     -0.403009  1 C  s                 26     -0.356444  6 Cl s          
+     2     -0.163974  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.758093D-01
+ Vector   11  Occ=2.000000D+00  E=-6.766921D-01
               MO Center= -1.5D-01,  9.7D-01, -6.4D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.355045  1 C  pz                19      0.256988  3 H  s          
-     9      0.242532  1 C  pz                 3      0.196211  1 C  px         
+     5      0.354769  1 C  pz                19      0.257013  3 H  s          
+     9      0.242328  1 C  pz                 3      0.196675  1 C  px         
 
- Vector   12  Occ=2.000000D+00  E=-6.175785D-01
+ Vector   12  Occ=2.000000D+00  E=-6.183848D-01
               MO Center= -2.8D-01,  7.7D-01, -3.6D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.350655  1 C  px                 7      0.259411  1 C  px         
-    21      0.232651  4 H  s                 23     -0.228397  5 H  s          
-     5     -0.209652  1 C  pz                22      0.165717  4 H  s          
-    24     -0.161299  5 H  s                  9     -0.154938  1 C  pz         
+     3      0.350329  1 C  px                 7      0.258370  1 C  px         
+    21      0.232992  4 H  s                 23     -0.228302  5 H  s          
+     5     -0.210312  1 C  pz                22      0.165361  4 H  s          
+    24     -0.162254  5 H  s                  9     -0.155725  1 C  pz         
 
- Vector   13  Occ=2.000000D+00  E=-4.307629D-01
-              MO Center= -1.4D-02,  2.8D+00,  6.1D-01, r^2= 5.6D-01
+ Vector   13  Occ=2.000000D+00  E=-4.314585D-01
+              MO Center= -1.3D-02,  2.8D+00,  6.1D-01, r^2= 5.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.529116  2 F  px                12      0.436280  2 F  px         
-    18     -0.328669  2 F  pz                14     -0.270935  2 F  pz         
+    16      0.556420  2 F  px                12      0.458796  2 F  px         
+    18     -0.278369  2 F  pz                14     -0.229474  2 F  pz         
 
- Vector   14  Occ=2.000000D+00  E=-4.293345D-01
-              MO Center=  2.5D-02,  2.1D+00,  5.1D-01, r^2= 2.9D+00
+ Vector   14  Occ=2.000000D+00  E=-4.300139D-01
+              MO Center=  3.0D-02,  2.0D+00,  5.0D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.463494  2 F  pz                14      0.382959  2 F  pz         
-    16      0.288450  2 F  px                12      0.238750  2 F  px         
-    32      0.195339  6 Cl py                 8     -0.190413  1 C  py         
-     6     -0.189320  1 C  s                 20      0.181885  3 H  s          
-    36      0.169220  6 Cl py         
+    18      0.488209  2 F  pz                14      0.403523  2 F  pz         
+    16      0.225612  2 F  px                32      0.207733  6 Cl py         
+     8     -0.193682  1 C  py                12      0.186860  2 F  px         
+     6     -0.185823  1 C  s                 36      0.181877  6 Cl py         
+    20      0.176889  3 H  s          
 
- Vector   15  Occ=2.000000D+00  E=-4.225423D-01
-              MO Center=  5.6D-02,  1.5D+00,  4.4D-01, r^2= 4.2D+00
+ Vector   15  Occ=2.000000D+00  E=-4.235834D-01
+              MO Center=  5.5D-02,  1.6D+00,  4.5D-01, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.452753  2 F  py                13      0.375873  2 F  py         
-    32      0.265545  6 Cl py                36      0.256490  6 Cl py         
-    16     -0.155379  2 F  px         
+    17      0.449032  2 F  py                13      0.372877  2 F  py         
+    32      0.262300  6 Cl py                36      0.254617  6 Cl py         
+    16     -0.163641  2 F  px                18     -0.161340  2 F  pz         
 
- Vector   16  Occ=2.000000D+00  E=-3.824637D-01
+ Vector   16  Occ=2.000000D+00  E=-3.847189D-01
               MO Center=  3.4D-01, -1.5D+00,  2.5D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.517108  6 Cl pz                33      0.505183  6 Cl pz         
-    29     -0.240149  6 Cl pz                35      0.239130  6 Cl px         
-    31      0.233361  6 Cl px         
+    37      0.528947  6 Cl pz                33      0.516636  6 Cl pz         
+    29     -0.245603  6 Cl pz                35      0.212739  6 Cl px         
+    31      0.207516  6 Cl px         
 
- Vector   17  Occ=2.000000D+00  E=-3.817718D-01
+ Vector   17  Occ=2.000000D+00  E=-3.842000D-01
               MO Center=  3.4D-01, -1.5D+00,  2.5D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.513727  6 Cl px                31      0.502958  6 Cl px         
-    37     -0.245145  6 Cl pz                27     -0.238937  6 Cl px         
-    33     -0.239933  6 Cl pz         
+    35      0.525488  6 Cl px                31      0.513997  6 Cl px         
+    27     -0.244231  6 Cl px                37     -0.218503  6 Cl pz         
+    33     -0.213671  6 Cl pz         
 
- Vector   18  Occ=2.000000D+00  E=-3.588762D-01
-              MO Center=  2.0D-01,  2.1D-01,  4.0D-01, r^2= 5.6D+00
+ Vector   18  Occ=2.000000D+00  E=-3.604344D-01
+              MO Center=  2.0D-01,  2.6D-01,  4.0D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.464838  6 Cl py                32      0.422976  6 Cl py         
-    17     -0.364722  2 F  py                13     -0.293126  2 F  py         
-    28     -0.202750  6 Cl py                18     -0.172458  2 F  pz         
+    36      0.461418  6 Cl py                32      0.419484  6 Cl py         
+    17     -0.368738  2 F  py                13     -0.296465  2 F  py         
+    28     -0.201059  6 Cl py                18     -0.174886  2 F  pz         
 
- Vector   19  Occ=0.000000D+00  E= 1.191926D-01
-              MO Center= -1.6D-01,  9.8D-01, -8.7D-02, r^2= 2.1D+00
+ Vector   19  Occ=0.000000D+00  E= 1.185843D-01
+              MO Center= -1.6D-01,  9.8D-01, -8.7D-02, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.661660  1 C  py                 4      0.426187  1 C  py         
-    36      0.248907  6 Cl py                17      0.236418  2 F  py         
-     7     -0.172090  1 C  px                32      0.172839  6 Cl py         
-    13      0.161529  2 F  py                18      0.158613  2 F  pz         
+     8      0.661535  1 C  py                 4      0.426451  1 C  py         
+    36      0.247683  6 Cl py                17      0.236560  2 F  py         
+     7     -0.172553  1 C  px                32      0.172609  6 Cl py         
+    13      0.161611  2 F  py                18      0.158606  2 F  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.055961D-01
-              MO Center= -3.8D-01,  6.0D-01, -6.3D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 3.048862D-01
+              MO Center= -3.9D-01,  5.9D-01, -6.2D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.124196  1 C  s                 22     -1.392840  4 H  s          
-    24     -1.337308  5 H  s                  9     -0.497246  1 C  pz         
-     8     -0.368851  1 C  py                20     -0.352598  3 H  s          
-     7     -0.205170  1 C  px         
+     6      2.125914  1 C  s                 22     -1.376800  4 H  s          
+    24     -1.352115  5 H  s                  9     -0.488548  1 C  pz         
+     8     -0.369781  1 C  py                20     -0.355489  3 H  s          
+     7     -0.216430  1 C  px         
 
- Vector   21  Occ=0.000000D+00  E= 3.473306D-01
-              MO Center= -4.4D-01,  6.2D-01, -6.0D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.465884D-01
+              MO Center= -4.3D-01,  6.2D-01, -6.1D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.548648  5 H  s                 22      1.497536  4 H  s          
-     7     -1.208778  1 C  px                 9      0.701439  1 C  pz         
-     3     -0.265995  1 C  px                 8     -0.169246  1 C  py         
-     5      0.154070  1 C  pz         
+    24     -1.534460  5 H  s                 22      1.511566  4 H  s          
+     7     -1.206194  1 C  px                 9      0.706434  1 C  pz         
+     3     -0.265789  1 C  px                 8     -0.165581  1 C  py         
+     5      0.155340  1 C  pz         
 
- Vector   22  Occ=0.000000D+00  E= 4.225039D-01
+ Vector   22  Occ=0.000000D+00  E= 4.215584D-01
               MO Center=  3.1D-01,  1.1D+00,  7.4D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.849992  3 H  s                  9     -1.446015  1 C  pz         
-     6     -1.408976  1 C  s                  7     -0.795556  1 C  px         
-    24     -0.530934  5 H  s                  8     -0.501207  1 C  py         
-    22     -0.489582  4 H  s                  5     -0.180814  1 C  pz         
-    15     -0.175357  2 F  s          
+    20      2.849921  3 H  s                  9     -1.446728  1 C  pz         
+     6     -1.407564  1 C  s                  7     -0.794886  1 C  px         
+    24     -0.531372  5 H  s                  8     -0.501246  1 C  py         
+    22     -0.491168  4 H  s                  5     -0.180737  1 C  pz         
+    15     -0.175231  2 F  s          
 
- Vector   23  Occ=0.000000D+00  E= 7.382006D-01
+ Vector   23  Occ=0.000000D+00  E= 7.362306D-01
               MO Center=  4.0D-01, -1.7D+00,  3.1D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.742229  6 Cl s                 34     -1.605916  6 Cl s          
-    26     -0.415068  6 Cl s                  6     -0.344584  1 C  s          
-    32     -0.298256  6 Cl py                36      0.278959  6 Cl py         
-    20      0.172842  3 H  s          
+    30      1.743830  6 Cl s                 34     -1.607690  6 Cl s          
+    26     -0.415386  6 Cl s                  6     -0.345586  1 C  s          
+    32     -0.295779  6 Cl py                36      0.276441  6 Cl py         
+    20      0.173060  3 H  s          
 
- Vector   24  Occ=0.000000D+00  E= 8.260383D-01
-              MO Center=  6.5D-02, -6.0D-01, -8.8D-03, r^2= 3.2D+00
+ Vector   24  Occ=0.000000D+00  E= 8.243312D-01
+              MO Center=  6.8D-02, -6.1D-01, -3.9D-03, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.001719  1 C  pz                33     -0.815954  6 Cl pz         
-    37      0.715212  6 Cl pz                 7      0.477894  1 C  px         
-    20     -0.461866  3 H  s                 19     -0.403214  3 H  s          
-     5     -0.363756  1 C  pz                32     -0.345025  6 Cl py         
-     8      0.340704  1 C  py                31     -0.337389  6 Cl px         
+     9      0.997167  1 C  pz                33     -0.824436  6 Cl pz         
+    37      0.723470  6 Cl pz                 7      0.468750  1 C  px         
+    20     -0.460431  3 H  s                 19     -0.400059  3 H  s          
+     5     -0.361415  1 C  pz                32     -0.342715  6 Cl py         
+     8      0.337679  1 C  py                31     -0.334218  6 Cl px         
 
- Vector   25  Occ=0.000000D+00  E= 8.411065D-01
-              MO Center=  2.3D-01, -8.3D-01,  1.7D-01, r^2= 3.1D+00
+ Vector   25  Occ=0.000000D+00  E= 8.391246D-01
+              MO Center=  2.4D-01, -8.5D-01,  1.7D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.925611  6 Cl px                35     -0.830972  6 Cl px         
-     7     -0.697196  1 C  px                33     -0.459315  6 Cl pz         
-    37      0.413563  6 Cl pz                 3      0.306472  1 C  px         
-    23     -0.302662  5 H  s                  9      0.297454  1 C  pz         
-    21      0.288236  4 H  s                 27     -0.270396  6 Cl px         
+    31      0.934503  6 Cl px                35     -0.839799  6 Cl px         
+     7     -0.690410  1 C  px                33     -0.455736  6 Cl pz         
+    37      0.410759  6 Cl pz                 3      0.301616  1 C  px         
+    23     -0.300057  5 H  s                  9      0.285878  1 C  pz         
+    21      0.282816  4 H  s                 27     -0.272941  6 Cl px         
 
- Vector   26  Occ=0.000000D+00  E= 9.180087D-01
-              MO Center=  1.7D-01, -6.8D-01,  8.9D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 9.162388D-01
+              MO Center=  1.7D-01, -7.0D-01,  9.7D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.774543  1 C  pz                37     -0.693375  6 Cl pz         
-    33      0.682540  6 Cl pz                32     -0.543274  6 Cl py         
-    36      0.518681  6 Cl py                35     -0.515563  6 Cl px         
-    31      0.510247  6 Cl px                 7      0.481219  1 C  px         
-    19     -0.404080  3 H  s                  5     -0.370241  1 C  pz         
+     9      0.756836  1 C  pz                37     -0.684389  6 Cl pz         
+    33      0.673458  6 Cl pz                32     -0.580905  6 Cl py         
+    36      0.557765  6 Cl py                35     -0.506228  6 Cl px         
+    31      0.500967  6 Cl px                 7      0.459209  1 C  px         
+    19     -0.401453  3 H  s                  5     -0.362797  1 C  pz         
 
- Vector   27  Occ=0.000000D+00  E= 9.318782D-01
-              MO Center=  4.0D-03,  1.7D-01,  4.8D-02, r^2= 3.6D+00
+ Vector   27  Occ=0.000000D+00  E= 9.308961D-01
+              MO Center=  1.7D-02,  1.3D-01,  2.9D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.118358  1 C  px                 3     -0.596655  1 C  px         
-    35     -0.576633  6 Cl px                31      0.539678  6 Cl px         
-    23      0.473583  5 H  s                  9     -0.420833  1 C  pz         
-    36     -0.352805  6 Cl py                32      0.343686  6 Cl py         
-    37      0.323174  6 Cl pz                33     -0.307379  6 Cl pz         
+     7      1.154380  1 C  px                 3     -0.607922  1 C  px         
+    35     -0.552074  6 Cl px                31      0.515359  6 Cl px         
+    23      0.503254  5 H  s                 36     -0.479889  6 Cl py         
+    32      0.463527  6 Cl py                 9     -0.256620  1 C  pz         
+    37      0.250440  6 Cl pz                21     -0.242896  4 H  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.337052D-01
-              MO Center=  4.2D-02, -5.2D-01, -2.8D-02, r^2= 3.5D+00
+ Vector   28  Occ=0.000000D+00  E= 9.321329D-01
+              MO Center=  1.9D-02, -4.2D-01, -2.0D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.955799  1 C  pz                36     -0.958231  6 Cl py         
-    32      0.914269  6 Cl py                 5     -0.436010  1 C  pz         
-    21      0.414870  4 H  s                 34     -0.409046  6 Cl s          
-    30      0.381385  6 Cl s                 37     -0.339892  6 Cl pz         
-    33      0.317725  6 Cl pz                28     -0.258395  6 Cl py         
+     9      1.034322  1 C  pz                36     -0.879872  6 Cl py         
+    32      0.837153  6 Cl py                 5     -0.480839  1 C  pz         
+    21      0.454932  4 H  s                 37     -0.400447  6 Cl pz         
+    34     -0.381037  6 Cl s                 33      0.375292  6 Cl pz         
+    30      0.354257  6 Cl s                 28     -0.236462  6 Cl py         
 
 
  center of mass
  --------------
- x =   0.24629285 y =   0.31621995 z =   0.49243382
+ x =   0.24631138 y =   0.31621002 z =   0.49242632
 
  moments of inertia (a.u.)
  ------------------
-         898.116014653184          82.105796915653          -3.377909814915
-          82.105796915653          42.049099518159         -51.613690809367
-          -3.377909814915         -51.613690809367         891.759044461705
+         898.165348321255          82.109790343990          -3.377101151830
+          82.109790343990          42.052661570131         -51.618375426451
+          -3.377101151830         -51.618375426451         891.803276842270
 
   Mulliken analysis of the total density
   --------------------------------------
@@ -12150,9 +11932,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  -----------   ------   -------------------------------------------------------
     1 C    6     6.34   1.99  0.45  1.47  1.10  1.34
     2 F    9     9.67   1.98  0.43  2.45  1.57  3.24
-    3 H    1     0.68   0.55  0.13
+    3 H    1     0.68   0.55  0.14
     4 H    1     0.72   0.48  0.24
-    5 H    1     0.71   0.48  0.23
+    5 H    1     0.72   0.48  0.24
     6 Cl  17    17.87   2.00  1.96  5.91  1.05  2.94  0.98  3.03
 
        Multipole analysis of the density wrt the origin
@@ -12162,19 +11944,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.804536      0.000000      7.616987
-     1   0 1 0     -0.159430      0.000000     11.904378
-     1   0 0 1     -1.488406      0.000000     15.553431
+     1   1 0 0     -0.802373      0.000000      7.617577
+     1   0 1 0     -0.149725      0.000000     11.903989
+     1   0 0 1     -1.490358      0.000000     15.553176
 
-     2   2 0 0    -19.785225      0.000000     13.595072
-     2   1 1 0      1.695286      0.000000    -37.553720
-     2   1 0 1     -0.259671      0.000000      5.734108
-     2   0 2 0    -46.168643      0.000000    425.764464
-     2   0 1 1     -3.185331      0.000000     28.421563
-     2   0 0 2    -20.597207      0.000000     22.434051
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -19.791350      0.000000     13.594901
+     2   1 1 0      1.697226      0.000000    -37.555579
+     2   1 0 1     -0.261075      0.000000      5.733649
+     2   0 2 0    -46.157887      0.000000    425.785836
+     2   0 1 1     -3.190725      0.000000     28.423324
+     2   0 0 2    -20.595303      0.000000     22.435762
 
                               NWChem Gradients Module
                               -----------------------
@@ -12191,42 +11970,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.355870   1.663990  -0.311180    0.066550   0.043616   0.127679
-   2 F      -0.018885   5.303719   1.175212    0.012884   0.016942   0.026700
-   3 H       0.437472   2.133231   1.150084   -0.086643  -0.026930  -0.155428
-   4 H       0.645517   1.360872  -2.030721   -0.003641  -0.019336   0.004353
-   5 H      -2.237550   0.963539  -0.361442    0.011442  -0.017364  -0.003690
-   6 Cl      0.651573  -2.957098   0.475628   -0.000592   0.003072   0.000387
+   1 C      -0.355799   1.664211  -0.311318    0.067668   0.042656   0.129516
+   2 F      -0.018884   5.303775   1.175288    0.012819   0.016358   0.025698
+   3 H       0.437398   2.133120   1.149974   -0.086847  -0.026620  -0.155813
+   4 H       0.645486   1.360891  -2.030766   -0.003758  -0.019261   0.004346
+   5 H      -2.237532   0.963475  -0.361214    0.011001  -0.017396  -0.003868
+   6 Cl      0.651587  -2.957220   0.475618   -0.000883   0.004264   0.000120
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     5
- neb: final energy  -595.61697685748697     
+ neb: final energy  -595.61741848572274     
  neb: running bead                     6
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.38240882    1.50359158   -0.39326013     2.000
+     2    0.14094089    5.39247871    1.47339239     1.720
+     3    0.34277122    2.21241292    1.01313916     1.300
+     4    0.60767463    1.25992502   -2.12771565     1.300
+     5   -2.28524718    0.86614209   -0.46213707     1.300
+     6    0.69852578   -2.76629889    0.59416224     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     20,     0 )       0
+    2 (     25,     0 )       0
+    3 (      8,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     27,     0 )       0
+ number of -cosmo- surface points =      109
+ molecular surface =    108.567 angstrom**2
+ molecular volume  =     67.432 angstrom**3
+ G(cav/disp)       =      1.403 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -12235,31 +12040,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.38256738    1.50394497   -0.39338692     2.000
-     2    0.14104787    5.39244188    1.47361420     1.720
-     3    0.34279633    2.21264662    1.01318658     1.300
-     4    0.60769805    1.25979486   -2.12780718     1.300
-     5   -2.28527636    0.86616574   -0.46247344     1.300
-     6    0.69855801   -2.76674264    0.59444773     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   193 )     193
-    2 (     26,   446 )     446
-    3 (      7,    35 )      35
-    4 (     11,   148 )     148
-    5 (     14,   143 )     143
-    6 (     28,   475 )     475
- number of -cosmo- surface points =      107
- molecular surface =     91.078 angstrom**2
- molecular volume  =     56.430 angstrom**3
- G(cav/disp)       =      1.315 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -12295,7 +12075,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at      25.9s
+ Forming initial guess at      30.8s
 
 
  Loading old vectors from job with title :
@@ -12303,7 +12083,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at      25.9s
+ Starting SCF solution at      30.8s
 
 
 
@@ -12317,286 +12097,275 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.898D+04 #integrals = 1.767D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.5901536040  3.44D-01  1.06D-01     25.5
-                 2     -595.6055595740  1.66D-01  5.68D-02     25.6
-                 3     -595.6070920337  6.68D-03  4.46D-03     25.7
-                 4     -595.6071043094  8.29D-04  5.93D-04     25.8
-                 5     -595.6071052473  1.46D-04  9.54D-05     25.9
-                 6     -595.6071054648  2.36D-05  1.48D-05     26.0
-                 7     -595.6071054101  2.30D-06  9.79D-07     26.0
-                 8     -595.6071054514  3.11D-07  1.33D-07     26.1
+                 1     -595.5903779995  3.44D-01  1.07D-01     30.9
+                 2     -595.6058633824  1.67D-01  5.69D-02     31.0
+                 3     -595.6074440712  6.89D-03  4.62D-03     31.1
+                 4     -595.6074592103  8.65D-04  6.19D-04     31.3
+                 5     -595.6074594673  1.55D-04  1.00D-04     31.5
+                 6     -595.6074594775  2.90D-05  1.76D-05     31.8
+                 7     -595.6074594804  5.49D-06  3.23D-06     32.0
+                 8     -595.6074594806  1.06D-06  6.25D-07     32.1
+                 9     -595.6074594949  1.94D-07  1.27D-07     32.2
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6071054514
- (electrostatic) solvation energy =       595.6071054514 (******** kcal/mol)
+                 sol phase energy =      -595.6074594949
+ (electrostatic) solvation energy =       595.6074594949 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.607105451388
-      One-electron energy =  -1000.940590171372
-      Two-electron energy =    318.459954985688
- Nuclear repulsion energy =     80.445419900431
-             COSMO energy =      6.428109833865
+         Total SCF energy =   -595.607459494873
+      One-electron energy =  -1001.020220396176
+      Two-electron energy =    318.470255637234
+ Nuclear repulsion energy =     80.451912996622
+             COSMO energy =      6.490592267448
 
-        Time for solution =      0.7s
+        Time for solution =      1.4s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0212
-    2  -25.8549
-    3  -11.2477
-    4  -10.4105
-    5   -7.8738
-    6   -7.8724
-    7   -7.8724
-    8   -1.2760
-    9   -1.0171
-   10   -0.9457
-   11   -0.6752
-   12   -0.6213
-   13   -0.4205
-   14   -0.3988
-   15   -0.3975
-   16   -0.3814
-   17   -0.3771
-   18   -0.3471
-   19    0.1038
-   20    0.3028
-   21    0.3436
-   22    0.4578
-   23    0.7346
-   24    0.8153
-   25    0.8298
-   26    0.9126
-   27    0.9286
-   28    0.9311
+    1 -104.0231
+    2  -25.8562
+    3  -11.2490
+    4  -10.4124
+    5   -7.8756
+    6   -7.8743
+    7   -7.8743
+    8   -1.2772
+    9   -1.0190
+   10   -0.9473
+   11   -0.6768
+   12   -0.6227
+   13   -0.4222
+   14   -0.4007
+   15   -0.3995
+   16   -0.3828
+   17   -0.3783
+   18   -0.3485
+   19    0.1024
+   20    0.3019
+   21    0.3427
+   22    0.4563
+   23    0.7330
+   24    0.8134
+   25    0.8280
+   26    0.9108
+   27    0.9276
+   28    0.9294
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.275956D+00
+ Vector    8  Occ=2.000000D+00  E=-1.277243D+00
               MO Center=  7.3D-02,  2.8D+00,  7.7D-01, r^2= 4.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.819750  2 F  s                 10     -0.251849  2 F  s          
-    11      0.230622  2 F  s          
+    15      0.819792  2 F  s                 10     -0.251857  2 F  s          
+    11      0.230623  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.017098D+00
-              MO Center=  1.1D-01, -4.1D-01,  8.2D-02, r^2= 2.1D+00
+ Vector    9  Occ=2.000000D+00  E=-1.018991D+00
+              MO Center=  1.1D-01, -4.2D-01,  8.3D-02, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.416799  6 Cl s                  6      0.407715  1 C  s          
-    34      0.373548  6 Cl s                 26     -0.338391  6 Cl s          
-     2      0.153936  1 C  s          
+    30      0.417859  6 Cl s                  6      0.406335  1 C  s          
+    34      0.374788  6 Cl s                 26     -0.339335  6 Cl s          
+     2      0.153298  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.456801D-01
-              MO Center=  7.4D-02, -2.2D-01,  5.8D-02, r^2= 2.5D+00
+ Vector   10  Occ=2.000000D+00  E=-9.472751D-01
+              MO Center=  7.1D-02, -2.1D-01,  5.6D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.462663  1 C  s                 34     -0.409771  6 Cl s          
-    30     -0.382024  6 Cl s                 26      0.322338  6 Cl s          
-     2      0.183262  1 C  s                  1     -0.162818  1 C  s          
+     6      0.464289  1 C  s                 34     -0.408771  6 Cl s          
+    30     -0.380758  6 Cl s                 26      0.321326  6 Cl s          
+     2      0.183731  1 C  s                  1     -0.163306  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.752096D-01
-              MO Center= -1.6D-01,  8.8D-01, -1.1D-01, r^2= 1.2D+00
+ Vector   11  Occ=2.000000D+00  E=-6.768145D-01
+              MO Center= -1.6D-01,  8.8D-01, -1.0D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.352525  1 C  pz                19      0.258479  3 H  s          
-     9      0.249691  1 C  pz                 3      0.189457  1 C  px         
-     4      0.160038  1 C  py         
+     5      0.352065  1 C  pz                19      0.258574  3 H  s          
+     9      0.250472  1 C  pz                 3      0.190177  1 C  px         
+     4      0.160351  1 C  py         
 
- Vector   12  Occ=2.000000D+00  E=-6.213010D-01
+ Vector   12  Occ=2.000000D+00  E=-6.226700D-01
               MO Center= -2.9D-01,  6.8D-01, -4.1D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.351878  1 C  px                 7      0.258927  1 C  px         
-    21      0.233000  4 H  s                 23     -0.228616  5 H  s          
-     5     -0.209608  1 C  pz                22      0.165161  4 H  s          
-    24     -0.161244  5 H  s                  9     -0.154390  1 C  pz         
+     3      0.351520  1 C  px                 7      0.257755  1 C  px         
+    21      0.233614  4 H  s                 23     -0.228419  5 H  s          
+     5     -0.210511  1 C  pz                22      0.164650  4 H  s          
+    24     -0.161913  5 H  s                  9     -0.155503  1 C  pz         
 
- Vector   13  Occ=2.000000D+00  E=-4.204610D-01
-              MO Center=  2.4D-01, -4.7D-01,  3.0D-01, r^2= 3.9D+00
+ Vector   13  Occ=2.000000D+00  E=-4.221861D-01
+              MO Center=  2.4D-01, -4.8D-01,  3.0D-01, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.457257  6 Cl py                36      0.436314  6 Cl py         
-    28     -0.217708  6 Cl py                 8     -0.176949  1 C  py         
-    17      0.177737  2 F  py         
+    32      0.457633  6 Cl py                36      0.436685  6 Cl py         
+    28     -0.217877  6 Cl py                 8     -0.176530  1 C  py         
+    17      0.176418  2 F  py         
 
- Vector   14  Occ=2.000000D+00  E=-3.987559D-01
+ Vector   14  Occ=2.000000D+00  E=-4.006689D-01
               MO Center=  3.6D-01, -1.4D+00,  3.2D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.487505  6 Cl pz                37      0.484083  6 Cl pz         
-    31      0.268484  6 Cl px                35      0.266650  6 Cl px         
-    29     -0.230297  6 Cl pz         
+    33      0.502768  6 Cl pz                37      0.499383  6 Cl pz         
+    31      0.239859  6 Cl px                29     -0.237511  6 Cl pz         
+    35      0.238203  6 Cl px         
 
- Vector   15  Occ=2.000000D+00  E=-3.975164D-01
+ Vector   15  Occ=2.000000D+00  E=-3.995209D-01
               MO Center=  3.6D-01, -1.4D+00,  3.1D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.489678  6 Cl px                35      0.485966  6 Cl px         
-    33     -0.281092  6 Cl pz                37     -0.278965  6 Cl pz         
-    27     -0.231149  6 Cl px         
+    31      0.504187  6 Cl px                35      0.500431  6 Cl px         
+    33     -0.252790  6 Cl pz                37     -0.251069  6 Cl pz         
+    27     -0.238010  6 Cl px         
 
- Vector   16  Occ=2.000000D+00  E=-3.813783D-01
-              MO Center=  7.5D-02,  2.8D+00,  7.7D-01, r^2= 6.4D-01
+ Vector   16  Occ=2.000000D+00  E=-3.827847D-01
+              MO Center=  7.5D-02,  2.8D+00,  7.7D-01, r^2= 6.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.546285  2 F  px                12      0.439467  2 F  px         
-    18     -0.315105  2 F  pz                14     -0.253507  2 F  pz         
+    16      0.550489  2 F  px                12      0.442715  2 F  px         
+    18     -0.308662  2 F  pz                14     -0.248421  2 F  pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.770543D-01
-              MO Center=  8.1D-02,  2.7D+00,  7.6D-01, r^2= 9.2D-01
+ Vector   17  Occ=2.000000D+00  E=-3.783460D-01
+              MO Center=  8.1D-02,  2.7D+00,  7.6D-01, r^2= 9.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.452247  2 F  pz                14      0.362360  2 F  pz         
-    16      0.302327  2 F  px                17     -0.291892  2 F  py         
-    20      0.273912  3 H  s                 12      0.243771  2 F  px         
-    13     -0.244497  2 F  py                 6     -0.222023  1 C  s          
+    18      0.456643  2 F  pz                14      0.365931  2 F  pz         
+    16      0.295759  2 F  px                17     -0.292456  2 F  py         
+    20      0.273908  3 H  s                 13     -0.244949  2 F  py         
+    12      0.238462  2 F  px                 6     -0.221896  1 C  s          
 
- Vector   18  Occ=2.000000D+00  E=-3.470793D-01
+ Vector   18  Occ=2.000000D+00  E=-3.484551D-01
               MO Center=  1.3D-01,  1.9D+00,  6.7D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.488744  2 F  py                13      0.393684  2 F  py         
-    36     -0.285429  6 Cl py                18      0.262370  2 F  pz         
-    32     -0.247305  6 Cl py                14      0.207351  2 F  pz         
-     6      0.172114  1 C  s          
+    17      0.489156  2 F  py                13      0.394044  2 F  py         
+    36     -0.284032  6 Cl py                18      0.263843  2 F  pz         
+    32     -0.246020  6 Cl py                14      0.208631  2 F  pz         
+     6      0.172268  1 C  s          
 
- Vector   19  Occ=0.000000D+00  E= 1.038041D-01
+ Vector   19  Occ=0.000000D+00  E= 1.024430D-01
               MO Center= -1.3D-01,  6.4D-01, -1.2D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.701989  1 C  py                 4      0.411603  1 C  py         
-    36      0.348820  6 Cl py                32      0.215228  6 Cl py         
-     7     -0.187702  1 C  px                 9     -0.166465  1 C  pz         
+     8      0.702514  1 C  py                 4      0.411699  1 C  py         
+    36      0.348656  6 Cl py                32      0.215415  6 Cl py         
+     7     -0.188190  1 C  px                 9     -0.164417  1 C  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.027608D-01
-              MO Center= -4.3D-01,  5.3D-01, -7.1D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 3.019007D-01
+              MO Center= -4.3D-01,  5.3D-01, -7.0D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.074728  1 C  s                 22     -1.399487  4 H  s          
-    24     -1.365760  5 H  s                  9     -0.569868  1 C  pz         
-     8     -0.317259  1 C  py                 7     -0.265328  1 C  px         
-    20     -0.227047  3 H  s          
+     6      2.075613  1 C  s                 22     -1.391403  4 H  s          
+    24     -1.372285  5 H  s                  9     -0.565484  1 C  pz         
+     8     -0.316403  1 C  py                 7     -0.269981  1 C  px         
+    20     -0.229281  3 H  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.435518D-01
-              MO Center= -4.6D-01,  5.6D-01, -6.6D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.427382D-01
+              MO Center= -4.5D-01,  5.7D-01, -6.6D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.542981  5 H  s                 22      1.507583  4 H  s          
-     7     -1.219963  1 C  px                 9      0.701266  1 C  pz         
-     3     -0.262164  1 C  px                 8     -0.166566  1 C  py         
-     5      0.151160  1 C  pz         
+    24     -1.535519  5 H  s                 22      1.514371  4 H  s          
+     7     -1.217843  1 C  px                 9      0.704241  1 C  pz         
+     3     -0.262401  1 C  px                 8     -0.164970  1 C  py         
+     5      0.151815  1 C  pz         
 
- Vector   22  Occ=0.000000D+00  E= 4.577797D-01
+ Vector   22  Occ=0.000000D+00  E= 4.563249D-01
               MO Center=  2.7D-01,  1.2D+00,  6.9D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.952769  3 H  s                  6     -1.549903  1 C  s          
-     9     -1.434274  1 C  pz                 7     -0.753070  1 C  px         
-     8     -0.698329  1 C  py                24     -0.482482  5 H  s          
-    22     -0.449067  4 H  s                 15     -0.280966  2 F  s          
-    17      0.246660  2 F  py                 5     -0.171402  1 C  pz         
+    20      2.953505  3 H  s                  6     -1.549041  1 C  s          
+     9     -1.435896  1 C  pz                 7     -0.753304  1 C  px         
+     8     -0.699025  1 C  py                24     -0.483060  5 H  s          
+    22     -0.450371  4 H  s                 15     -0.280891  2 F  s          
+    17      0.246595  2 F  py                 5     -0.170904  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.346353D-01
+ Vector   23  Occ=0.000000D+00  E= 7.330213D-01
               MO Center=  4.5D-01, -1.7D+00,  4.0D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.728639  6 Cl s                 34     -1.611646  6 Cl s          
-    26     -0.407520  6 Cl s                 32     -0.346682  6 Cl py         
-     6     -0.324511  1 C  s                 36      0.306336  6 Cl py         
-    20      0.183767  3 H  s          
+    30      1.730016  6 Cl s                 34     -1.613263  6 Cl s          
+    26     -0.407775  6 Cl s                 32     -0.345564  6 Cl py         
+     6     -0.324802  1 C  s                 36      0.304999  6 Cl py         
+    20      0.183704  3 H  s          
 
- Vector   24  Occ=0.000000D+00  E= 8.153315D-01
-              MO Center=  1.2D-01, -6.7D-01,  7.1D-02, r^2= 3.0D+00
+ Vector   24  Occ=0.000000D+00  E= 8.133717D-01
+              MO Center=  1.2D-01, -6.7D-01,  7.4D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.873534  1 C  pz                33     -0.816644  6 Cl pz         
-    37      0.706505  6 Cl pz                 8      0.432323  1 C  py         
-    32     -0.430377  6 Cl py                20     -0.418058  3 H  s          
-     7      0.402696  1 C  px                36      0.392188  6 Cl py         
-    19     -0.390015  3 H  s                 31     -0.339825  6 Cl px         
+     9      0.877991  1 C  pz                33     -0.824540  6 Cl pz         
+    37      0.713467  6 Cl pz                 8      0.429354  1 C  py         
+    32     -0.424174  6 Cl py                20     -0.415865  3 H  s          
+     7      0.392042  1 C  px                19     -0.388712  3 H  s          
+    36      0.386367  6 Cl py                 5     -0.328799  1 C  pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.297736D-01
-              MO Center=  2.6D-01, -8.5D-01,  2.1D-01, r^2= 2.9D+00
+ Vector   25  Occ=0.000000D+00  E= 8.280462D-01
+              MO Center=  2.6D-01, -8.6D-01,  2.1D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.937680  6 Cl px                35     -0.839116  6 Cl px         
-     7     -0.628526  1 C  px                33     -0.476279  6 Cl pz         
-    37      0.428604  6 Cl pz                 3      0.290451  1 C  px         
-     9      0.286047  1 C  pz                23     -0.282715  5 H  s          
-    21      0.275101  4 H  s                 27     -0.273572  6 Cl px         
+    31      0.946263  6 Cl px                35     -0.847336  6 Cl px         
+     7     -0.628508  1 C  px                33     -0.465074  6 Cl pz         
+    37      0.418972  6 Cl pz                 3      0.289032  1 C  px         
+    23     -0.282946  5 H  s                 27     -0.276042  6 Cl px         
+     9      0.271508  1 C  pz                21      0.270164  4 H  s          
 
- Vector   26  Occ=0.000000D+00  E= 9.125531D-01
-              MO Center=  1.9D-01, -7.4D-01,  1.3D-01, r^2= 3.3D+00
+ Vector   26  Occ=0.000000D+00  E= 9.108008D-01
+              MO Center=  1.8D-01, -7.5D-01,  1.3D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.805700  6 Cl py                32     -0.720997  6 Cl py         
-    37     -0.666092  6 Cl pz                 8      0.649901  1 C  py         
-    33      0.620701  6 Cl pz                35     -0.527012  6 Cl px         
-    34      0.506787  6 Cl s                 31      0.487390  6 Cl px         
-     9      0.439428  1 C  pz                30     -0.433295  6 Cl s          
+    36      0.821876  6 Cl py                32     -0.735264  6 Cl py         
+    37     -0.669686  6 Cl pz                 8      0.647220  1 C  py         
+    33      0.623489  6 Cl pz                34      0.510823  6 Cl s          
+    35     -0.508571  6 Cl px                31      0.470147  6 Cl px         
+     9      0.442961  1 C  pz                30     -0.436058  6 Cl s          
 
- Vector   27  Occ=0.000000D+00  E= 9.285854D-01
-              MO Center=  7.1D-03,  2.5D-01,  1.7D-02, r^2= 3.4D+00
+ Vector   27  Occ=0.000000D+00  E= 9.275622D-01
+              MO Center=  1.1D-02,  2.6D-01,  1.1D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.188422  1 C  px                 3     -0.628358  1 C  px         
-    35     -0.609618  6 Cl px                31      0.543931  6 Cl px         
-    23      0.469118  5 H  s                  9     -0.428009  1 C  pz         
-    21     -0.340546  4 H  s                 37      0.313501  6 Cl pz         
-    33     -0.280852  6 Cl pz                36     -0.260586  6 Cl py         
+     7      1.198374  1 C  px                 3     -0.633483  1 C  px         
+    35     -0.618820  6 Cl px                31      0.551426  6 Cl px         
+    23      0.468558  5 H  s                  9     -0.416991  1 C  pz         
+    21     -0.344669  4 H  s                 37      0.294900  6 Cl pz         
+    33     -0.263339  6 Cl pz                 5      0.244962  1 C  pz         
 
- Vector   28  Occ=0.000000D+00  E= 9.310810D-01
-              MO Center= -6.6D-02, -1.4D-01, -9.2D-02, r^2= 3.5D+00
+ Vector   28  Occ=0.000000D+00  E= 9.294216D-01
+              MO Center= -6.5D-02, -1.4D-01, -9.1D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.221592  1 C  pz                36     -0.812891  6 Cl py         
-    32      0.691189  6 Cl py                 5     -0.561351  1 C  pz         
-    34     -0.452104  6 Cl s                 37     -0.451326  6 Cl pz         
-     7      0.440779  1 C  px                33      0.412164  6 Cl pz         
-    30      0.381923  6 Cl s                 21      0.377283  4 H  s          
+     9      1.222931  1 C  pz                36     -0.808392  6 Cl py         
+    32      0.687772  6 Cl py                 5     -0.562356  1 C  pz         
+    37     -0.457179  6 Cl pz                34     -0.446672  6 Cl s          
+     7      0.440692  1 C  px                33      0.417450  6 Cl pz         
+    21      0.375592  4 H  s                 30      0.377316  6 Cl s          
 
 
  center of mass
  --------------
- x =   0.30687341 y =   0.40755994 z =   0.61563910
+ x =   0.30685491 y =   0.40773168 z =   0.61546093
 
  moments of inertia (a.u.)
  ------------------
-         878.232203639692          69.127189189325          -7.353865065361
-          69.127189189325          53.590022881038         -68.199819439260
-          -7.353865065361         -68.199819439260         861.553172483880
+         878.119575141784          69.122732351199          -7.345135945433
+          69.122732351199          53.575871105839         -68.216438611821
+          -7.345135945433         -68.216438611821         861.448695215140
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.38   1.99  0.45  1.47  1.13  1.33
+    1 C    6     6.38   1.99  0.45  1.47  1.13  1.34
     2 F    9     9.78   1.98  0.42  2.46  1.58  3.33
     3 H    1     0.67   0.53  0.14
     4 H    1     0.71   0.48  0.23
@@ -12610,19 +12379,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.938277      0.000000      9.514731
-     1   0 1 0     -1.342104      0.000000     14.859629
-     1   0 0 1     -1.984414      0.000000     19.430724
+     1   1 0 0     -0.933663      0.000000      9.514152
+     1   0 1 0     -1.339128      0.000000     14.865257
+     1   0 0 1     -1.984642      0.000000     19.425015
 
-     2   2 0 0    -19.620510      0.000000     15.062208
-     2   1 1 0      0.707355      0.000000    -29.918610
-     2   1 0 1     -0.491853      0.000000      9.944121
-     2   0 2 0    -48.126619      0.000000    412.642800
-     2   0 1 1     -5.411695      0.000000     39.168635
-     2   0 0 2    -21.323705      0.000000     32.247619
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -19.621279      0.000000     15.060264
+     2   1 1 0      0.711556      0.000000    -29.914735
+     2   1 0 1     -0.494106      0.000000      9.937321
+     2   0 2 0    -48.116066      0.000000    412.597512
+     2   0 1 1     -5.419533      0.000000     39.178046
+     2   0 0 2    -21.318438      0.000000     32.234572
 
                               NWChem Gradients Module
                               -----------------------
@@ -12639,42 +12405,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.382567   1.503945  -0.393387    0.060078   0.107400   0.130990
-   2 F       0.141048   5.392442   1.473614    0.004961   0.005716   0.010710
-   3 H       0.342796   2.212647   1.013187   -0.074247  -0.073870  -0.146403
-   4 H       0.607698   1.259795  -2.127807   -0.002452  -0.016734   0.005413
-   5 H      -2.285276   0.866166  -0.462473    0.010781  -0.015474  -0.001624
-   6 Cl      0.698558  -2.766743   0.594448    0.000878  -0.007038   0.000913
+   1 C      -0.382409   1.503592  -0.393260    0.060788   0.106451   0.132407
+   2 F       0.140941   5.392479   1.473392    0.005431   0.004505   0.009901
+   3 H       0.342771   2.212413   1.013139   -0.074865  -0.073476  -0.146990
+   4 H       0.607675   1.259925  -2.127716   -0.002738  -0.016699   0.005373
+   5 H      -2.285247   0.866142  -0.462137    0.010667  -0.015411  -0.001764
+   6 Cl      0.698526  -2.766299   0.594162    0.000716  -0.005370   0.001074
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     6
- neb: final energy  -595.60710545138795     
+ neb: final energy  -595.60745949487284     
  neb: running bead                     7
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.40907197    1.34530110   -0.47460616     2.000
+     2    0.30117993    5.48012126    1.77182126     1.720
+     3    0.24760166    2.29062508    0.87510934     1.300
+     4    0.56953967    1.15852509   -2.22447409     1.300
+     5   -2.33258343    0.76845859   -0.56331363     1.300
+     6    0.74559065   -2.57477968    0.71304424     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     20,     0 )       0
+    2 (     27,     0 )       0
+    3 (      8,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     27,     0 )       0
+ number of -cosmo- surface points =      111
+ molecular surface =    105.484 angstrom**2
+ molecular volume  =     65.446 angstrom**3
+ G(cav/disp)       =      1.387 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -12683,31 +12475,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.40932159    1.34688305   -0.47532201     2.000
-     2    0.30145669    5.48014072    1.77266268     1.720
-     3    0.24751527    2.29107362    0.87499715     1.300
-     4    0.56954971    1.15818260   -2.22485980     1.300
-     5   -2.33265202    0.76835166   -0.56375717     1.300
-     6    0.74570845   -2.57638022    0.71386012     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   192 )     192
-    2 (     28,   461 )     461
-    3 (      5,    19 )      19
-    4 (     12,   149 )     149
-    5 (     14,   149 )     149
-    6 (     27,   466 )     466
- number of -cosmo- surface points =      108
- molecular surface =     90.830 angstrom**2
- molecular volume  =     56.240 angstrom**3
- G(cav/disp)       =      1.314 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -12743,7 +12510,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at      27.1s
+ Forming initial guess at      32.4s
 
 
  Loading old vectors from job with title :
@@ -12751,7 +12518,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at      27.1s
+ Starting SCF solution at      32.5s
 
 
 
@@ -12765,277 +12532,266 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.882D+04 #integrals = 1.762D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6017755902  3.18D-01  1.01D-01     26.7
-                 2     -595.6156580303  1.44D-01  4.26D-02     26.8
-                 3     -595.6165620054  1.36D-02  6.70D-03     26.9
-                 4     -595.6166237729  1.39D-03  1.07D-03     27.0
-                 5     -595.6166252244  2.90D-04  2.42D-04     27.0
-                 6     -595.6166256319  6.07D-05  5.09D-05     27.1
-                 7     -595.6166257010  1.26D-05  1.03D-05     27.2
-                 8     -595.6166257844  7.18D-07  5.61D-07     27.3
+                 1     -595.6025991759  3.19D-01  1.03D-01     32.5
+                 2     -595.6166586732  1.44D-01  4.26D-02     32.6
+                 3     -595.6175782590  1.36D-02  6.61D-03     32.7
+                 4     -595.6176378808  1.45D-03  1.14D-03     32.8
+                 5     -595.6176386194  3.14D-04  2.63D-04     33.1
+                 6     -595.6176386516  6.95D-05  5.88D-05     33.3
+                 7     -595.6176386565  1.54D-05  1.30D-05     33.5
+                 8     -595.6176386600  3.39D-06  2.87D-06     33.6
+                 9     -595.6176386567  7.67D-07  6.58D-07     33.8
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6166257844
- (electrostatic) solvation energy =       595.6166257844 (******** kcal/mol)
+                 sol phase energy =      -595.6176386567
+ (electrostatic) solvation energy =       595.6176386567 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.616625784406
-      One-electron energy =  -1001.522370291041
-      Two-electron energy =    318.740895755765
- Nuclear repulsion energy =     80.765106356350
-             COSMO energy =      6.399742394520
+         Total SCF energy =   -595.617638656715
+      One-electron energy =  -1001.633395066327
+      Two-electron energy =    318.766576312772
+ Nuclear repulsion energy =     80.791627249876
+             COSMO energy =      6.457552846966
 
-        Time for solution =      0.7s
+        Time for solution =      1.3s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0433
-    2  -25.8175
-    3  -11.2390
-    4  -10.4331
-    5   -7.8965
-    6   -7.8945
-    7   -7.8945
-    8   -1.2450
-    9   -1.0375
-   10   -0.9419
-   11   -0.6626
-   12   -0.6180
-   13   -0.4334
-   14   -0.4141
-   15   -0.4124
-   16   -0.3527
-   17   -0.3503
-   18   -0.3341
-   19    0.1087
-   20    0.3031
-   21    0.3430
-   22    0.4925
-   23    0.7311
-   24    0.8080
-   25    0.8212
-   26    0.8935
-   27    0.9303
-   28    0.9321
+    1 -104.0448
+    2  -25.8198
+    3  -11.2399
+    4  -10.4346
+    5   -7.8980
+    6   -7.8961
+    7   -7.8960
+    8   -1.2475
+    9   -1.0390
+   10   -0.9430
+   11   -0.6635
+   12   -0.6189
+   13   -0.4350
+   14   -0.4155
+   15   -0.4141
+   16   -0.3552
+   17   -0.3527
+   18   -0.3365
+   19    0.1078
+   20    0.3024
+   21    0.3423
+   22    0.4915
+   23    0.7299
+   24    0.8070
+   25    0.8198
+   26    0.8919
+   27    0.9296
+   28    0.9311
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.245031D+00
+ Vector    8  Occ=2.000000D+00  E=-1.247518D+00
               MO Center=  1.6D-01,  2.9D+00,  9.3D-01, r^2= 4.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.823814  2 F  s                 10     -0.252387  2 F  s          
-    11      0.229329  2 F  s          
+    15      0.823889  2 F  s                 10     -0.252396  2 F  s          
+    11      0.229305  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.037485D+00
+ Vector    9  Occ=2.000000D+00  E=-1.038966D+00
               MO Center=  1.7D-01, -6.1D-01,  1.5D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.460524  6 Cl s                 34      0.402780  6 Cl s          
-     6      0.369980  1 C  s                 26     -0.371801  6 Cl s          
+    30      0.461373  6 Cl s                 34      0.403809  6 Cl s          
+    26     -0.372557  6 Cl s                  6      0.368563  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.419404D-01
-              MO Center=  1.5D-03,  1.7D-02, -1.9D-02, r^2= 2.3D+00
+ Vector   10  Occ=2.000000D+00  E=-9.430186D-01
+              MO Center= -1.1D-03,  2.3D-02, -2.0D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.521910  1 C  s                 34     -0.369683  6 Cl s          
-    30     -0.339107  6 Cl s                 26      0.284861  6 Cl s          
-     2      0.193191  1 C  s                  1     -0.177238  1 C  s          
+     6      0.523056  1 C  s                 34     -0.368543  6 Cl s          
+    30     -0.337942  6 Cl s                 26      0.283867  6 Cl s          
+     2      0.193451  1 C  s                  1     -0.177559  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.626159D-01
+ Vector   11  Occ=2.000000D+00  E=-6.634991D-01
               MO Center= -1.8D-01,  8.1D-01, -1.4D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.338031  1 C  pz                19      0.257299  3 H  s          
-     9      0.253962  1 C  pz                 4      0.193765  1 C  py         
-     3      0.177323  1 C  px         
+     5      0.337666  1 C  pz                19      0.257328  3 H  s          
+     9      0.253488  1 C  pz                 4      0.193898  1 C  py         
+     3      0.177599  1 C  px         
 
- Vector   12  Occ=2.000000D+00  E=-6.180024D-01
+ Vector   12  Occ=2.000000D+00  E=-6.189284D-01
               MO Center= -3.0D-01,  5.9D-01, -4.5D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.347042  1 C  px                 7      0.260149  1 C  px         
-    21      0.231289  4 H  s                 23     -0.225816  5 H  s          
-     5     -0.207386  1 C  pz                22      0.165232  4 H  s          
-    24     -0.161388  5 H  s                  9     -0.155667  1 C  pz         
+     3      0.346832  1 C  px                 7      0.258947  1 C  px         
+    21      0.231593  4 H  s                 23     -0.225662  5 H  s          
+     5     -0.207657  1 C  pz                22      0.164693  4 H  s          
+    24     -0.162479  5 H  s                  9     -0.156835  1 C  pz         
 
- Vector   13  Occ=2.000000D+00  E=-4.334433D-01
-              MO Center=  2.7D-01, -8.4D-01,  2.8D-01, r^2= 2.6D+00
+ Vector   13  Occ=2.000000D+00  E=-4.349881D-01
+              MO Center=  2.7D-01, -8.3D-01,  2.8D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.483273  6 Cl py                36      0.448932  6 Cl py         
-    28     -0.229741  6 Cl py                 8     -0.171334  1 C  py         
+    32      0.482847  6 Cl py                36      0.447874  6 Cl py         
+    28     -0.229504  6 Cl py                 8     -0.171576  1 C  py         
 
- Vector   14  Occ=2.000000D+00  E=-4.140697D-01
+ Vector   14  Occ=2.000000D+00  E=-4.154813D-01
               MO Center=  3.9D-01, -1.3D+00,  3.8D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.488428  6 Cl pz                37      0.470352  6 Cl pz         
-    31      0.271490  6 Cl px                35      0.261708  6 Cl px         
-    29     -0.229237  6 Cl pz         
+    33      0.508716  6 Cl pz                37      0.489695  6 Cl pz         
+    29     -0.238728  6 Cl pz                31      0.234199  6 Cl px         
+    35      0.225411  6 Cl px         
 
- Vector   15  Occ=2.000000D+00  E=-4.123809D-01
+ Vector   15  Occ=2.000000D+00  E=-4.140871D-01
               MO Center=  3.8D-01, -1.3D+00,  3.6D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.496145  6 Cl px                35      0.477480  6 Cl px         
-    33     -0.291730  6 Cl pz                37     -0.280564  6 Cl pz         
-    27     -0.232605  6 Cl px         
+    31      0.514416  6 Cl px                35      0.495305  6 Cl px         
+    33     -0.254808  6 Cl pz                37     -0.245382  6 Cl pz         
+    27     -0.241200  6 Cl px         
 
- Vector   16  Occ=2.000000D+00  E=-3.526955D-01
+ Vector   16  Occ=2.000000D+00  E=-3.552494D-01
               MO Center=  1.6D-01,  2.9D+00,  9.3D-01, r^2= 4.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.559539  2 F  px                12      0.444529  2 F  px         
-    18     -0.307982  2 F  pz                14     -0.244827  2 F  pz         
+    16      0.566952  2 F  px                12      0.450234  2 F  px         
+    18     -0.294868  2 F  pz                14     -0.234475  2 F  pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.502526D-01
+ Vector   17  Occ=2.000000D+00  E=-3.527480D-01
               MO Center=  1.6D-01,  2.9D+00,  9.3D-01, r^2= 6.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.502560  2 F  pz                14      0.396191  2 F  pz         
-    16      0.308590  2 F  px                12      0.244580  2 F  px         
-    17     -0.236751  2 F  py                20      0.201033  3 H  s          
-    13     -0.196665  2 F  py         
+    18      0.510464  2 F  pz                14      0.402432  2 F  pz         
+    16      0.295756  2 F  px                17     -0.236484  2 F  py         
+    12      0.234305  2 F  px                20      0.199366  3 H  s          
+    13     -0.196398  2 F  py         
 
- Vector   18  Occ=2.000000D+00  E=-3.340732D-01
+ Vector   18  Occ=2.000000D+00  E=-3.364635D-01
               MO Center=  1.6D-01,  2.6D+00,  8.7D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.542709  2 F  py                13      0.441021  2 F  py         
-     6      0.278399  1 C  s                 20     -0.268009  3 H  s          
-    18      0.239044  2 F  pz                14      0.191838  2 F  pz         
-     9      0.161460  1 C  pz                36     -0.153473  6 Cl py         
+    17      0.543075  2 F  py                13      0.441321  2 F  py         
+     6      0.278290  1 C  s                 20     -0.267702  3 H  s          
+    18      0.238757  2 F  pz                14      0.191638  2 F  pz         
+     9      0.161397  1 C  pz                36     -0.153908  6 Cl py         
 
- Vector   19  Occ=0.000000D+00  E= 1.087380D-01
+ Vector   19  Occ=0.000000D+00  E= 1.078082D-01
               MO Center= -9.9D-02,  3.5D-01, -1.2D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.739535  1 C  py                36      0.447361  6 Cl py         
-     4      0.379720  1 C  py                32      0.247407  6 Cl py         
-     7     -0.216320  1 C  px                 9     -0.209532  1 C  pz         
-    34      0.199153  6 Cl s                  6     -0.185942  1 C  s          
+     8      0.740803  1 C  py                36      0.448771  6 Cl py         
+     4      0.379297  1 C  py                32      0.247623  6 Cl py         
+     7     -0.216767  1 C  px                 9     -0.208604  1 C  pz         
+    34      0.200605  6 Cl s                  6     -0.188756  1 C  s          
 
- Vector   20  Occ=0.000000D+00  E= 3.030735D-01
+ Vector   20  Occ=0.000000D+00  E= 3.023634D-01
               MO Center= -4.7D-01,  4.8D-01, -7.5D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.047128  1 C  s                 22     -1.388873  4 H  s          
-    24     -1.387345  5 H  s                  9     -0.614675  1 C  pz         
-     7     -0.314318  1 C  px                 8     -0.267214  1 C  py         
-    20     -0.165694  3 H  s          
+     6      2.048620  1 C  s                 22     -1.385724  4 H  s          
+    24     -1.389488  5 H  s                  9     -0.613183  1 C  pz         
+     7     -0.315129  1 C  px                 8     -0.265382  1 C  py         
+    20     -0.167775  3 H  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.430329D-01
+ Vector   21  Occ=0.000000D+00  E= 3.422720D-01
               MO Center= -4.6D-01,  5.1D-01, -7.2D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.523822  4 H  s                 24     -1.529101  5 H  s          
-     7     -1.231476  1 C  px                 9      0.709408  1 C  pz         
-     3     -0.256259  1 C  px                 8     -0.163349  1 C  py         
+    22      1.526060  4 H  s                 24     -1.526994  5 H  s          
+     7     -1.231075  1 C  px                 9      0.710153  1 C  pz         
+     3     -0.256346  1 C  px                 8     -0.163169  1 C  py         
 
- Vector   22  Occ=0.000000D+00  E= 4.925294D-01
+ Vector   22  Occ=0.000000D+00  E= 4.914988D-01
               MO Center=  2.0D-01,  1.2D+00,  5.9D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.889601  3 H  s                  6     -1.530334  1 C  s          
-     9     -1.354091  1 C  pz                 8     -0.879515  1 C  py         
-     7     -0.674105  1 C  px                24     -0.443922  5 H  s          
-    22     -0.417889  4 H  s                 15     -0.323120  2 F  s          
-    17      0.304931  2 F  py                 5     -0.171768  1 C  pz         
+    20      2.889269  3 H  s                  6     -1.529535  1 C  s          
+     9     -1.354016  1 C  pz                 8     -0.879689  1 C  py         
+     7     -0.673459  1 C  px                24     -0.444283  5 H  s          
+    22     -0.418266  4 H  s                 15     -0.323026  2 F  s          
+    17      0.304620  2 F  py                 5     -0.171693  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.311246D-01
+ Vector   23  Occ=0.000000D+00  E= 7.298566D-01
               MO Center=  4.9D-01, -1.6D+00,  4.9D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.713065  6 Cl s                 34     -1.623548  6 Cl s          
-    26     -0.398595  6 Cl s                 32     -0.389167  6 Cl py         
-    36      0.320755  6 Cl py                 6     -0.300822  1 C  s          
-    20      0.195433  3 H  s                  8     -0.151990  1 C  py         
+    30      1.713845  6 Cl s                 34     -1.624958  6 Cl s          
+    26     -0.398662  6 Cl s                 32     -0.389080  6 Cl py         
+    36      0.319949  6 Cl py                 6     -0.300311  1 C  s          
+    20      0.195187  3 H  s                  8     -0.152977  1 C  py         
 
- Vector   24  Occ=0.000000D+00  E= 8.080010D-01
-              MO Center=  1.9D-01, -7.2D-01,  1.6D-01, r^2= 2.8D+00
+ Vector   24  Occ=0.000000D+00  E= 8.069558D-01
+              MO Center=  1.9D-01, -7.3D-01,  1.7D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.816862  6 Cl pz                 9     -0.696602  1 C  pz         
-    37     -0.698322  6 Cl pz                32      0.516162  6 Cl py         
-     8     -0.493172  1 C  py                36     -0.491859  6 Cl py         
-    19      0.368488  3 H  s                 20      0.347621  3 H  s          
-    31      0.344000  6 Cl px                 7     -0.306766  1 C  px         
+    33      0.829850  6 Cl pz                37     -0.710109  6 Cl pz         
+     9     -0.699371  1 C  pz                32      0.512804  6 Cl py         
+     8     -0.489732  1 C  py                36     -0.489429  6 Cl py         
+    19      0.366876  3 H  s                 20      0.345442  3 H  s          
+    31      0.322115  6 Cl px                 7     -0.290448  1 C  px         
 
- Vector   25  Occ=0.000000D+00  E= 8.211547D-01
-              MO Center=  2.9D-01, -9.1D-01,  2.7D-01, r^2= 2.6D+00
+ Vector   25  Occ=0.000000D+00  E= 8.197646D-01
+              MO Center=  3.0D-01, -9.2D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.964716  6 Cl px                35     -0.867238  6 Cl px         
-     7     -0.517311  1 C  px                33     -0.503911  6 Cl pz         
-    37      0.456401  6 Cl pz                27     -0.280585  6 Cl px         
-     3      0.254297  1 C  px                 9      0.253070  1 C  pz         
-    23     -0.253782  5 H  s                 21      0.250202  4 H  s          
+    31      0.976630  6 Cl px                35     -0.878282  6 Cl px         
+     7     -0.518625  1 C  px                33     -0.484090  6 Cl pz         
+    37      0.439424  6 Cl pz                27     -0.284021  6 Cl px         
+     3      0.253339  1 C  px                23     -0.254411  5 H  s          
+    21      0.244169  4 H  s                  9      0.232634  1 C  pz         
 
- Vector   26  Occ=0.000000D+00  E= 8.935054D-01
-              MO Center=  1.3D-01, -5.8D-01,  8.8D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 8.919148D-01
+              MO Center=  1.3D-01, -5.8D-01,  8.9D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.956191  6 Cl py                 8      0.852013  1 C  py         
-    34      0.792379  6 Cl s                 32     -0.740752  6 Cl py         
-    37     -0.666217  6 Cl pz                30     -0.608666  6 Cl s          
-    33      0.576483  6 Cl pz                35     -0.516357  6 Cl px         
-    31      0.437606  6 Cl px                 4     -0.370972  1 C  py         
+    36      0.961774  6 Cl py                 8      0.852397  1 C  py         
+    34      0.795181  6 Cl s                 32     -0.744110  6 Cl py         
+    37     -0.668543  6 Cl pz                30     -0.609563  6 Cl s          
+    33      0.578021  6 Cl pz                35     -0.508511  6 Cl px         
+    31      0.429953  6 Cl px                 4     -0.371928  1 C  py         
 
- Vector   27  Occ=0.000000D+00  E= 9.303326D-01
-              MO Center=  1.3D-02,  3.2D-01, -3.9D-02, r^2= 3.1D+00
+ Vector   27  Occ=0.000000D+00  E= 9.295831D-01
+              MO Center= -3.6D-02,  3.3D-01, -4.0D-03, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.267144  1 C  px                 3     -0.662397  1 C  px         
-    35     -0.617081  6 Cl px                31      0.510760  6 Cl px         
-    23      0.481024  5 H  s                  9     -0.395149  1 C  pz         
-    21     -0.364684  4 H  s                 37      0.256516  6 Cl pz         
-     5      0.229443  1 C  pz                36     -0.213442  6 Cl py         
+     7      1.165122  1 C  px                 9     -0.640701  1 C  pz         
+     3     -0.614969  1 C  px                35     -0.596666  6 Cl px         
+    31      0.490153  6 Cl px                23      0.439266  5 H  s          
+    21     -0.425458  4 H  s                  5      0.343611  1 C  pz         
+    37      0.342622  6 Cl pz                33     -0.284888  6 Cl pz         
 
- Vector   28  Occ=0.000000D+00  E= 9.320617D-01
-              MO Center= -1.1D-01,  7.1D-03, -9.6D-02, r^2= 3.2D+00
+ Vector   28  Occ=0.000000D+00  E= 9.310994D-01
+              MO Center= -6.6D-02,  7.9D-03, -1.4D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.358474  1 C  pz                36     -0.662650  6 Cl py         
-     5     -0.634199  1 C  pz                37     -0.525361  6 Cl pz         
-    32      0.518831  6 Cl py                 7      0.448326  1 C  px         
-    33      0.449040  6 Cl pz                34     -0.370649  6 Cl s          
-    19     -0.349744  3 H  s                 21      0.350336  4 H  s          
+     9      1.262469  1 C  pz                36     -0.686505  6 Cl py         
+     7      0.678824  1 C  px                 5     -0.580448  1 C  pz         
+    32      0.538199  6 Cl py                37     -0.469441  6 Cl pz         
+    33      0.401846  6 Cl pz                34     -0.374572  6 Cl s          
+    19     -0.358521  3 H  s                  3     -0.319672  1 C  px         
 
 
  center of mass
  --------------
- x =   0.36765023 y =   0.49911143 z =   0.73934814
+ x =   0.36755985 y =   0.49964217 z =   0.73884116
 
  moments of inertia (a.u.)
  ------------------
-         863.090798526341          55.642712005766         -12.615482585638
-          55.642712005766          68.328141438163         -86.090660166162
-         -12.615482585638         -86.090660166162         834.222279083147
+         862.653792788043          55.617767496911         -12.588929878146
+          55.617767496911          68.264807732924         -86.126626304016
+         -12.588929878146         -86.126626304016         833.833668099444
 
   Mulliken analysis of the total density
   --------------------------------------
@@ -13056,19 +12812,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -1.031819      0.000000     11.418637
-     1   0 1 0     -2.325301      0.000000     17.821709
-     1   0 0 1     -2.366854      0.000000     23.324034
+     1   1 0 0     -1.025888      0.000000     11.415787
+     1   0 1 0     -2.333910      0.000000     17.839252
+     1   0 0 1     -2.365531      0.000000     23.307828
 
-     2   2 0 0    -19.578590      0.000000     17.103445
-     2   1 1 0     -0.364792      0.000000    -21.666087
-     2   1 0 1     -0.813133      0.000000     15.290879
-     2   0 2 0    -49.092622      0.000000    401.194310
-     2   0 1 1     -7.524945      0.000000     51.317498
-     2   0 0 2    -22.257962      0.000000     44.333163
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -19.580953      0.000000     17.097443
+     2   1 1 0     -0.360462      0.000000    -21.648370
+     2   1 0 1     -0.812301      0.000000     15.269215
+     2   0 2 0    -49.103019      0.000000    401.025581
+     2   0 1 1     -7.531347      0.000000     51.340943
+     2   0 0 2    -22.253982      0.000000     44.280430
 
                               NWChem Gradients Module
                               -----------------------
@@ -13085,42 +12838,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.409322   1.346883  -0.475322    0.041540   0.127324   0.103377
-   2 F       0.301457   5.480141   1.772663    0.000609   0.004833   0.002312
-   3 H       0.247515   2.291074   0.874997   -0.052194  -0.093465  -0.113296
-   4 H       0.569550   1.158183  -2.224860   -0.001496  -0.012654   0.005657
-   5 H      -2.332652   0.768352  -0.563757    0.009224  -0.012443  -0.000371
-   6 Cl      0.745708  -2.576380   0.713860    0.002317  -0.013594   0.002320
+   1 C      -0.409072   1.345301  -0.474606    0.044211   0.126247   0.104829
+   2 F       0.301180   5.480121   1.771821    0.000733   0.003619   0.002229
+   3 H       0.247602   2.290625   0.875109   -0.052457  -0.093014  -0.113494
+   4 H       0.569540   1.158525  -2.224474   -0.002254  -0.012545   0.005214
+   5 H      -2.332583   0.768459  -0.563314    0.008890  -0.011866  -0.000102
+   6 Cl      0.745591  -2.574780   0.713044    0.000876  -0.012440   0.001324
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.39   |
+                 |  CPU   |       0.00   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
+                 |  WALL  |       0.00   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     7
- neb: final energy  -595.61662578440621     
+ neb: final energy  -595.61763865671469     
  neb: running bead                     8
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.43600426    1.18799873   -0.55623419     2.000
+     2    0.46149487    5.56798987    2.07053246     1.720
+     3    0.15247724    2.36801235    0.73693174     1.300
+     4    0.53137337    1.05698791   -2.32129302     1.300
+     5   -2.37990568    0.67064986   -0.66457037     1.300
+     6    0.79282098   -2.38338728    0.83221434     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     19,     0 )       0
+    2 (     29,     0 )       0
+    3 (      7,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      110
+ molecular surface =    104.851 angstrom**2
+ molecular volume  =     64.835 angstrom**3
+ G(cav/disp)       =      1.384 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -13129,31 +12908,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.43628685    1.19022393   -0.55726322     2.000
-     2    0.46185406    5.56804471    2.07169347     1.720
-     3    0.15232613    2.36855428    0.73672561     1.300
-     4    0.53137337    1.05654192   -2.32183198     1.300
-     5   -2.37999292    0.67046776   -0.66503608     1.300
-     6    0.79298274   -2.38558117    0.83329316     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     23,   196 )     196
-    2 (     28,   477 )     477
-    3 (      3,     4 )       4
-    4 (     13,   157 )     157
-    5 (     14,   150 )     150
-    6 (     26,   455 )     455
- number of -cosmo- surface points =      107
- molecular surface =     90.966 angstrom**2
- molecular volume  =     56.276 angstrom**3
- G(cav/disp)       =      1.315 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -13189,7 +12943,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at      28.3s
+ Forming initial guess at      34.0s
 
 
  Loading old vectors from job with title :
@@ -13197,7 +12951,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at      28.3s
+ Starting SCF solution at      34.0s
 
 
 
@@ -13210,281 +12964,270 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 107
-rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 107
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.832D+04 #integrals = 1.748D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6226911240  2.99D-01  8.74D-02     27.9
-                 2     -595.6345798125  3.61D-02  1.47D-02     28.0
-                 3     -595.6348317337  4.24D-03  3.62D-03     28.1
-                 4     -595.6348405212  9.03D-04  7.98D-04     28.2
-                 5     -595.6348409624  2.02D-04  1.79D-04     28.2
-                 6     -595.6348414505  4.32D-05  3.80D-05     28.3
-                 7     -595.6348413351  9.41D-06  8.16D-06     28.4
-                 8     -595.6348414113  2.52D-07  1.80D-07     28.5
+                 1     -595.6229441323  2.99D-01  8.74D-02     34.0
+                 2     -595.6347834528  3.61D-02  1.53D-02     34.1
+                 3     -595.6350282168  4.43D-03  3.80D-03     34.2
+                 4     -595.6350344875  9.64D-04  8.54D-04     34.4
+                 5     -595.6350347900  2.17D-04  1.93D-04     34.6
+                 6     -595.6350348068  4.90D-05  4.35D-05     34.8
+                 7     -595.6350348062  1.11D-05  9.82D-06     35.0
+                 8     -595.6350348042  2.51D-06  2.23D-06     35.1
+                 9     -595.6350348096  5.51D-07  4.92D-07     35.2
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6348414113
- (electrostatic) solvation energy =       595.6348414113 (******** kcal/mol)
+                 sol phase energy =      -595.6350348096
+ (electrostatic) solvation energy =       595.6350348096 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.634841411301
-      One-electron energy =  -1002.130601003443
-      Two-electron energy =    318.964956956619
- Nuclear repulsion energy =     81.096747342851
-             COSMO energy =      6.434055292672
+         Total SCF energy =   -595.635034809592
+      One-electron energy =  -1002.236000932939
+      Two-electron energy =    319.000709147271
+ Nuclear repulsion energy =     81.136754270098
+             COSMO energy =      6.463502705978
 
-        Time for solution =      0.7s
+        Time for solution =      1.3s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0606
-    2  -25.8086
-    3  -11.2313
-    4  -10.4513
-    5   -7.9148
-    6   -7.9123
-    7   -7.9123
-    8   -1.2359
-    9   -1.0575
-   10   -0.9338
-   11   -0.6446
-   12   -0.6132
-   13   -0.4531
-   14   -0.4259
-   15   -0.4240
-   16   -0.3455
-   17   -0.3448
-   18   -0.3307
-   19    0.1250
-   20    0.3043
-   21    0.3428
-   22    0.4958
-   23    0.7291
-   24    0.8060
-   25    0.8148
-   26    0.8770
-   27    0.9352
-   28    0.9367
+    1 -104.0618
+    2  -25.8092
+    3  -11.2321
+    4  -10.4524
+    5   -7.9160
+    6   -7.9134
+    7   -7.9134
+    8   -1.2366
+    9   -1.0589
+   10   -0.9346
+   11   -0.6451
+   12   -0.6144
+   13   -0.4543
+   14   -0.4270
+   15   -0.4250
+   16   -0.3463
+   17   -0.3455
+   18   -0.3313
+   19    0.1246
+   20    0.3031
+   21    0.3417
+   22    0.4955
+   23    0.7283
+   24    0.8052
+   25    0.8139
+   26    0.8760
+   27    0.9340
+   28    0.9358
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.235937D+00
+ Vector    8  Occ=2.000000D+00  E=-1.236619D+00
               MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 3.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.826335  2 F  s                 10     -0.252897  2 F  s          
-    11      0.229423  2 F  s          
+    15      0.826405  2 F  s                 10     -0.252904  2 F  s          
+    11      0.229404  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.057547D+00
+ Vector    9  Occ=2.000000D+00  E=-1.058856D+00
               MO Center=  2.1D-01, -6.7D-01,  2.1D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.484337  6 Cl s                 34      0.411236  6 Cl s          
-    26     -0.388763  6 Cl s                  6      0.345880  1 C  s          
+    30      0.484340  6 Cl s                 34      0.410840  6 Cl s          
+    26     -0.388701  6 Cl s                  6      0.346149  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.337875D-01
-              MO Center= -4.9D-02,  1.2D-01, -8.7D-02, r^2= 2.2D+00
+ Vector   10  Occ=2.000000D+00  E=-9.345833D-01
+              MO Center= -5.0D-02,  1.1D-01, -8.8D-02, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.555767  1 C  s                 34     -0.348655  6 Cl s          
-    30     -0.314260  6 Cl s                 26      0.262338  6 Cl s          
-     2      0.192104  1 C  s                  1     -0.182915  1 C  s          
+     6      0.555965  1 C  s                 34     -0.348868  6 Cl s          
+    30     -0.314455  6 Cl s                 26      0.262445  6 Cl s          
+     2      0.191905  1 C  s                  1     -0.182860  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.445808D-01
-              MO Center= -1.8D-01,  7.5D-01, -1.7D-01, r^2= 1.3D+00
+ Vector   11  Occ=2.000000D+00  E=-6.450687D-01
+              MO Center= -1.8D-01,  7.5D-01, -1.6D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.317088  1 C  pz                19      0.254232  3 H  s          
-     9      0.250235  1 C  pz                 4      0.218645  1 C  py         
-     8      0.170514  1 C  py                 3      0.161708  1 C  px         
+     5      0.316532  1 C  pz                19      0.254021  3 H  s          
+     9      0.250121  1 C  pz                 4      0.218793  1 C  py         
+     8      0.170964  1 C  py                 3      0.162681  1 C  px         
 
- Vector   12  Occ=2.000000D+00  E=-6.132000D-01
+ Vector   12  Occ=2.000000D+00  E=-6.144472D-01
               MO Center= -3.1D-01,  5.0D-01, -4.8D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.340858  1 C  px                 7      0.263475  1 C  px         
-    21      0.227337  4 H  s                 23     -0.221512  5 H  s          
-     5     -0.202937  1 C  pz                22      0.163508  4 H  s          
-    24     -0.159481  5 H  s                  9     -0.157136  1 C  pz         
+     3      0.340060  1 C  px                 7      0.262486  1 C  px         
+    21      0.227748  4 H  s                 23     -0.221128  5 H  s          
+     5     -0.203588  1 C  pz                22      0.163541  4 H  s          
+    24     -0.160268  5 H  s                  9     -0.158582  1 C  pz         
 
- Vector   13  Occ=2.000000D+00  E=-4.530704D-01
+ Vector   13  Occ=2.000000D+00  E=-4.543190D-01
               MO Center=  2.7D-01, -8.0D-01,  2.8D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.466110  6 Cl py                36      0.408320  6 Cl py         
-    28     -0.220908  6 Cl py                 8     -0.182993  1 C  py         
-     4     -0.159629  1 C  py         
+    32      0.465251  6 Cl py                36      0.406661  6 Cl py         
+    28     -0.220476  6 Cl py                 8     -0.184059  1 C  py         
+     4     -0.160328  1 C  py         
 
- Vector   14  Occ=2.000000D+00  E=-4.259408D-01
+ Vector   14  Occ=2.000000D+00  E=-4.269559D-01
               MO Center=  4.1D-01, -1.2D+00,  4.3D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.471621  6 Cl pz                37      0.442382  6 Cl pz         
-    31      0.268353  6 Cl px                35      0.252100  6 Cl px         
-    29     -0.220072  6 Cl pz                32      0.213919  6 Cl py         
-    36      0.200732  6 Cl py         
+    33      0.481360  6 Cl pz                37      0.451470  6 Cl pz         
+    31      0.251135  6 Cl px                35      0.235706  6 Cl px         
+    29     -0.224596  6 Cl pz                32      0.213453  6 Cl py         
+    36      0.199985  6 Cl py         
 
- Vector   15  Occ=2.000000D+00  E=-4.239546D-01
+ Vector   15  Occ=2.000000D+00  E=-4.249713D-01
               MO Center=  3.9D-01, -1.2D+00,  4.1D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.494854  6 Cl px                35      0.464946  6 Cl px         
-    33     -0.304296  6 Cl pz                37     -0.285674  6 Cl pz         
-    27     -0.230700  6 Cl px         
+    31      0.503365  6 Cl px                35      0.472804  6 Cl px         
+    33     -0.288524  6 Cl pz                37     -0.270775  6 Cl pz         
+    27     -0.234647  6 Cl px         
 
- Vector   16  Occ=2.000000D+00  E=-3.455008D-01
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.4D-01
+ Vector   16  Occ=2.000000D+00  E=-3.463493D-01
+              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.631555  2 F  px                12      0.500240  2 F  px         
+    16      0.587475  2 F  px                12      0.465310  2 F  px         
+    18     -0.260655  2 F  pz                14     -0.206752  2 F  pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.448227D-01
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.7D-01
+ Vector   17  Occ=2.000000D+00  E=-3.455462D-01
+              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.580079  2 F  pz                14      0.458206  2 F  pz         
-    17     -0.254255  2 F  py                13     -0.204743  2 F  py         
+    18      0.534189  2 F  pz                14      0.421612  2 F  pz         
+    16      0.258807  2 F  px                17     -0.248505  2 F  py         
+    12      0.204522  2 F  px                13     -0.200322  2 F  py         
 
- Vector   18  Occ=2.000000D+00  E=-3.307214D-01
+ Vector   18  Occ=2.000000D+00  E=-3.312804D-01
               MO Center=  2.3D-01,  2.7D+00,  1.0D+00, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.545591  2 F  py                13      0.444532  2 F  py         
-    20     -0.348928  3 H  s                  6      0.317476  1 C  s          
-    18      0.234743  2 F  pz                14      0.191607  2 F  pz         
-     9      0.175494  1 C  pz         
+    17      0.545934  2 F  py                13      0.444896  2 F  py         
+    20     -0.347861  3 H  s                  6      0.316727  1 C  s          
+    18      0.234533  2 F  pz                14      0.191460  2 F  pz         
+     9      0.175040  1 C  pz         
 
- Vector   19  Occ=0.000000D+00  E= 1.249947D-01
-              MO Center= -5.8D-02,  1.3D-01, -9.9D-02, r^2= 2.4D+00
+ Vector   19  Occ=0.000000D+00  E= 1.245932D-01
+              MO Center= -5.7D-02,  1.3D-01, -9.7D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.756622  1 C  py                36      0.535256  6 Cl py         
-     6     -0.392242  1 C  s                  4      0.343924  1 C  py         
-    34      0.292119  6 Cl s                  9     -0.274799  1 C  pz         
-    32      0.263695  6 Cl py                 7     -0.254892  1 C  px         
-    37     -0.201591  6 Cl pz                35     -0.179273  6 Cl px         
+     8      0.757991  1 C  py                36      0.537430  6 Cl py         
+     6     -0.397108  1 C  s                  4      0.343662  1 C  py         
+    34      0.294315  6 Cl s                  9     -0.274466  1 C  pz         
+    32      0.264255  6 Cl py                 7     -0.253949  1 C  px         
+    37     -0.202429  6 Cl pz                35     -0.180142  6 Cl px         
 
- Vector   20  Occ=0.000000D+00  E= 3.043404D-01
+ Vector   20  Occ=0.000000D+00  E= 3.031342D-01
               MO Center= -4.9D-01,  4.4D-01, -7.9D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.040087  1 C  s                 24     -1.389289  5 H  s          
-    22     -1.375771  4 H  s                  9     -0.637434  1 C  pz         
-     7     -0.343177  1 C  px                 8     -0.201678  1 C  py         
-    20     -0.169860  3 H  s                 30      0.155465  6 Cl s          
+     6      2.038391  1 C  s                 24     -1.390174  5 H  s          
+    22     -1.375807  4 H  s                  9     -0.640214  1 C  pz         
+     7     -0.344246  1 C  px                 8     -0.200537  1 C  py         
+    20     -0.166807  3 H  s                 30      0.155755  6 Cl s          
 
- Vector   21  Occ=0.000000D+00  E= 3.427985D-01
+ Vector   21  Occ=0.000000D+00  E= 3.417254D-01
               MO Center= -4.7D-01,  4.6D-01, -7.7D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.531747  4 H  s                 24     -1.520698  5 H  s          
-     7     -1.244008  1 C  px                 9      0.716917  1 C  pz         
-     3     -0.250121  1 C  px                 8     -0.161931  1 C  py         
+    22      1.531655  4 H  s                 24     -1.521063  5 H  s          
+     7     -1.244697  1 C  px                 9      0.716327  1 C  pz         
+     3     -0.250411  1 C  px                 8     -0.162227  1 C  py         
 
- Vector   22  Occ=0.000000D+00  E= 4.958012D-01
+ Vector   22  Occ=0.000000D+00  E= 4.955014D-01
               MO Center=  1.2D-01,  1.2D+00,  4.6D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.623123  3 H  s                  6     -1.335184  1 C  s          
-     9     -1.187475  1 C  pz                 8     -0.954305  1 C  py         
-     7     -0.562049  1 C  px                24     -0.410088  5 H  s          
-    22     -0.389414  4 H  s                 15     -0.293199  2 F  s          
-    17      0.294077  2 F  py                 5     -0.177814  1 C  pz         
+    20      2.622202  3 H  s                  6     -1.337189  1 C  s          
+     9     -1.186412  1 C  pz                 8     -0.954077  1 C  py         
+     7     -0.560947  1 C  px                24     -0.408036  5 H  s          
+    22     -0.386983  4 H  s                 15     -0.293244  2 F  s          
+    17      0.293965  2 F  py                 5     -0.177026  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.290754D-01
+ Vector   23  Occ=0.000000D+00  E= 7.283303D-01
               MO Center=  5.3D-01, -1.6D+00,  5.7D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.698111  6 Cl s                 34     -1.642033  6 Cl s          
-    32     -0.419058  6 Cl py                26     -0.389692  6 Cl s          
-    36      0.318582  6 Cl py                 6     -0.253705  1 C  s          
-     8     -0.189720  1 C  py                33      0.181664  6 Cl pz         
-    20      0.180488  3 H  s                 31      0.158328  6 Cl px         
+    30      1.698054  6 Cl s                 34     -1.642832  6 Cl s          
+    32     -0.420529  6 Cl py                26     -0.389547  6 Cl s          
+    36      0.319129  6 Cl py                 6     -0.253517  1 C  s          
+     8     -0.190729  1 C  py                20      0.181608  3 H  s          
+    33      0.181822  6 Cl pz                31      0.155674  6 Cl px         
 
- Vector   24  Occ=0.000000D+00  E= 8.060383D-01
+ Vector   24  Occ=0.000000D+00  E= 8.051530D-01
               MO Center=  2.6D-01, -8.1D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.827843  6 Cl pz                37     -0.709402  6 Cl pz         
-    32      0.593843  6 Cl py                36     -0.577339  6 Cl py         
-     9     -0.494542  1 C  pz                 8     -0.464266  1 C  py         
-    31      0.358077  6 Cl px                19      0.331042  3 H  s          
-    35     -0.297402  6 Cl px                20      0.249011  3 H  s          
+    33      0.842043  6 Cl pz                37     -0.722466  6 Cl pz         
+    32      0.588074  6 Cl py                36     -0.571675  6 Cl py         
+     9     -0.498343  1 C  pz                 8     -0.459993  1 C  py         
+    31      0.335534  6 Cl px                19      0.329887  3 H  s          
+    35     -0.277358  6 Cl px                20      0.247185  3 H  s          
 
- Vector   25  Occ=0.000000D+00  E= 8.147991D-01
-              MO Center=  3.3D-01, -9.4D-01,  3.4D-01, r^2= 2.5D+00
+ Vector   25  Occ=0.000000D+00  E= 8.138921D-01
+              MO Center=  3.3D-01, -9.4D-01,  3.3D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.986062  6 Cl px                35     -0.893472  6 Cl px         
-    33     -0.531099  6 Cl pz                37      0.484622  6 Cl pz         
-     7     -0.407311  1 C  px                27     -0.285803  6 Cl px         
-    21      0.226900  4 H  s                 23     -0.227992  5 H  s          
-     3      0.218041  1 C  px                 9      0.215602  1 C  pz         
+    31      0.996308  6 Cl px                35     -0.902570  6 Cl px         
+    33     -0.508610  6 Cl pz                37      0.464643  6 Cl pz         
+     7     -0.412319  1 C  px                27     -0.288762  6 Cl px         
+    23     -0.230952  5 H  s                 21      0.223682  4 H  s          
+     3      0.219803  1 C  px                 9      0.202110  1 C  pz         
 
- Vector   26  Occ=0.000000D+00  E= 8.769906D-01
-              MO Center=  1.3D-01, -5.3D-01,  9.4D-02, r^2= 3.3D+00
+ Vector   26  Occ=0.000000D+00  E= 8.759594D-01
+              MO Center=  1.3D-01, -5.2D-01,  9.4D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.040867  6 Cl py                34      1.015925  6 Cl s          
-     8      0.962491  1 C  py                32     -0.724696  6 Cl py         
-    30     -0.720191  6 Cl s                 37     -0.707128  6 Cl pz         
-    33      0.557501  6 Cl pz                35     -0.541614  6 Cl px         
-    31      0.417242  6 Cl px                 4     -0.404833  1 C  py         
+    36      1.045674  6 Cl py                34      1.019871  6 Cl s          
+     8      0.965019  1 C  py                32     -0.727294  6 Cl py         
+    30     -0.721611  6 Cl s                 37     -0.707832  6 Cl pz         
+    33      0.557202  6 Cl pz                35     -0.537618  6 Cl px         
+    31      0.412322  6 Cl px                 4     -0.405109  1 C  py         
 
- Vector   27  Occ=0.000000D+00  E= 9.351840D-01
-              MO Center= -2.3D-02,  3.6D-01, -6.9D-02, r^2= 2.8D+00
+ Vector   27  Occ=0.000000D+00  E= 9.340271D-01
+              MO Center= -5.8D-02,  3.6D-01, -4.5D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.279809  1 C  px                 3     -0.666030  1 C  px         
-    35     -0.597155  6 Cl px                 9     -0.517089  1 C  pz         
-    23      0.478899  5 H  s                 31      0.448758  6 Cl px         
-    21     -0.408887  4 H  s                  5      0.281599  1 C  pz         
-    37      0.276106  6 Cl pz                 8      0.221462  1 C  py         
+     7      1.216102  1 C  px                 9     -0.663233  1 C  pz         
+     3     -0.635872  1 C  px                35     -0.583801  6 Cl px         
+    23      0.454161  5 H  s                 21     -0.440963  4 H  s          
+    31      0.437347  6 Cl px                 5      0.350200  1 C  pz         
+    37      0.328369  6 Cl pz                33     -0.249073  6 Cl pz         
 
- Vector   28  Occ=0.000000D+00  E= 9.366593D-01
-              MO Center= -1.3D-01,  6.7D-02, -1.5D-01, r^2= 3.0D+00
+ Vector   28  Occ=0.000000D+00  E= 9.357898D-01
+              MO Center= -9.9D-02,  6.8D-02, -1.8D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.352733  1 C  pz                 5     -0.631193  1 C  pz         
-    36     -0.619197  6 Cl py                 8      0.525230  1 C  py         
-     7      0.510509  1 C  px                37     -0.492909  6 Cl pz         
-    32      0.457516  6 Cl py                19     -0.420525  3 H  s          
-    33      0.380822  6 Cl pz                20     -0.312651  3 H  s          
+     9      1.285737  1 C  pz                 7      0.649488  1 C  px         
+    36     -0.630486  6 Cl py                 5     -0.596056  1 C  pz         
+     8      0.547618  1 C  py                32      0.465637  6 Cl py         
+    37     -0.460295  6 Cl pz                19     -0.423984  3 H  s          
+    33      0.355532  6 Cl pz                20     -0.314570  3 H  s          
 
 
  center of mass
  --------------
- x =   0.42845141 y =   0.59099552 z =   0.86306176
+ x =   0.42832314 y =   0.59170663 z =   0.86239190
 
  moments of inertia (a.u.)
  ------------------
-         852.736080604089          41.674149520585         -19.155995173602
-          41.674149520585          86.261740081233        -105.325656831383
-         -19.155995173602        -105.325656831383         809.829998452115
+         852.144646605518          41.638276723493         -19.116470772400
+          41.638276723493          86.159672773770        -105.368891423012
+         -19.116470772400        -105.368891423012         809.318593001114
 
   Mulliken analysis of the total density
   --------------------------------------
@@ -13493,10 +13236,10 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  -----------   ------   -------------------------------------------------------
     1 C    6     6.56   1.99  0.40  1.51  1.20  1.46
     2 F    9     9.85   1.98  0.42  2.47  1.58  3.39
-    3 H    1     0.69   0.49  0.19
+    3 H    1     0.68   0.49  0.19
     4 H    1     0.71   0.48  0.24
-    5 H    1     0.71   0.48  0.23
-    6 Cl  17    17.49   2.00  1.96  5.91  1.09  2.95  0.92  2.66
+    5 H    1     0.71   0.48  0.24
+    6 Cl  17    17.48   2.00  1.96  5.91  1.09  2.95  0.92  2.65
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -13505,19 +13248,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -1.108917      0.000000     13.323379
-     1   0 1 0     -3.049355      0.000000     20.794430
-     1   0 0 1     -2.654667      0.000000     27.217503
+     1   1 0 0     -1.101370      0.000000     13.319330
+     1   0 1 0     -3.059223      0.000000     20.817967
+     1   0 0 1     -2.647960      0.000000     27.196099
 
-     2   2 0 0    -19.635987      0.000000     19.721755
-     2   1 1 0     -1.381589      0.000000    -12.803875
-     2   1 0 1     -1.198487      0.000000     21.764765
-     2   0 2 0    -49.458827      0.000000    391.450710
-     2   0 1 1     -9.375484      0.000000     64.889801
-     2   0 0 2    -23.309515      0.000000     58.670837
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -19.639732      0.000000     19.712561
+     2   1 1 0     -1.382168      0.000000    -12.777997
+     2   1 0 1     -1.195998      0.000000     21.732039
+     2   0 2 0    -49.451555      0.000000    391.234217
+     2   0 1 1     -9.376753      0.000000     64.919977
+     2   0 0 2    -23.307084      0.000000     58.587316
 
                               NWChem Gradients Module
                               -----------------------
@@ -13534,42 +13274,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.436287   1.190224  -0.557263    0.018529   0.104564   0.055497
-   2 F       0.461854   5.568045   2.071693   -0.000430   0.008637   0.001410
-   3 H       0.152326   2.368554   0.736726   -0.027246  -0.078071  -0.067200
-   4 H       0.531373   1.056542  -2.321832   -0.000697  -0.008620   0.004555
-   5 H      -2.379993   0.670468  -0.665036    0.007536  -0.009826   0.001888
-   6 Cl      0.792983  -2.385581   0.833293    0.002307  -0.016684   0.003849
+   1 C      -0.436004   1.187999  -0.556234    0.020994   0.104451   0.059768
+   2 F       0.461495   5.567990   2.070532   -0.002973   0.004980  -0.001118
+   3 H       0.152477   2.368012   0.736932   -0.026543  -0.078053  -0.066043
+   4 H       0.531373   1.056988  -2.321293   -0.000219  -0.009159   0.004033
+   5 H      -2.379906   0.670650  -0.664570    0.006491  -0.008358   0.000843
+   6 Cl      0.792821  -2.383387   0.832214    0.002250  -0.013861   0.002518
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     8
- neb: final energy  -595.63484141130130     
+ neb: final energy  -595.63503480959196     
  neb: running bead                     9
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.46374398    1.03366065   -0.63870823     2.000
+     2    0.62203749    5.65653667    2.37009067     1.720
+     3    0.05748826    2.44292496    0.59831082     1.300
+     4    0.49311303    0.95503901   -2.41829339     1.300
+     5   -2.42718596    0.57246545   -0.76606767     1.300
+     6    0.84054768   -2.19237529    0.95224875     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     20,     0 )       0
+    2 (     29,     0 )       0
+    3 (      8,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      112
+ molecular surface =    105.790 angstrom**2
+ molecular volume  =     65.165 angstrom**3
+ G(cav/disp)       =      1.389 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -13578,31 +13344,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.46388527    1.03477325   -0.63922274     2.000
-     2    0.62221708    5.65656409    2.37067118     1.720
-     3    0.05741270    2.44319592    0.59820776     1.300
-     4    0.49311303    0.95481601   -2.41856287     1.300
-     5   -2.42722958    0.57237440   -0.76630053     1.300
-     6    0.84062856   -2.19347224    0.95278816     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     23,   195 )     195
-    2 (     29,   503 )     503
-    3 (      0,     0 )       0
-    4 (     13,   164 )     164
-    5 (     14,   156 )     156
-    6 (     26,   450 )     450
- number of -cosmo- surface points =      105
- molecular surface =     92.284 angstrom**2
- molecular volume  =     56.937 angstrom**3
- G(cav/disp)       =      1.321 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -13638,7 +13379,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at      29.5s
+ Forming initial guess at      35.4s
 
 
  Loading old vectors from job with title :
@@ -13646,7 +13387,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at      29.5s
+ Starting SCF solution at      35.4s
 
 
 
@@ -13659,295 +13400,283 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 107 long, buffer is 105
-rtdb_seq_get: "cosmo:qrawe" is 107 long, buffer is 105
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.816D+04 #integrals = 1.720D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6369118442  2.88D-01  8.34D-02     29.1
-                 2     -595.6464003588  2.91D-02  1.24D-02     29.1
-                 3     -595.6465606868  3.50D-03  3.10D-03     29.2
-                 4     -595.6465663521  7.45D-04  6.65D-04     29.3
-                 5     -595.6465672992  1.61D-04  1.43D-04     29.4
-                 6     -595.6465676093  3.37D-05  2.97D-05     29.4
-                 7     -595.6465676083  5.79D-06  4.97D-06     29.5
-                 8     -595.6465676052  1.36D-06  9.80D-07     29.6
-                 9     -595.6465676339  4.83D-07  2.63D-07     29.6
+                 1     -595.6386945209  2.88D-01  8.36D-02     35.5
+                 2     -595.6482158564  2.88D-02  1.26D-02     35.6
+                 3     -595.6483666353  3.63D-03  3.22D-03     35.7
+                 4     -595.6483705552  7.86D-04  7.04D-04     35.9
+                 5     -595.6483707407  1.73D-04  1.55D-04     36.1
+                 6     -595.6483707483  3.83D-05  3.42D-05     36.3
+                 7     -595.6483707504  8.44D-06  7.53D-06     36.5
+                 8     -595.6483707548  1.86D-06  1.66D-06     36.6
+                 9     -595.6483707514  4.11D-07  3.60D-07     36.7
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6465676339
- (electrostatic) solvation energy =       595.6465676339 (******** kcal/mol)
+                 sol phase energy =      -595.6483707514
+ (electrostatic) solvation energy =       595.6483707514 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.646567633908
-      One-electron energy =  -1002.592939586423
-      Two-electron energy =    319.145901633273
- Nuclear repulsion energy =     81.397094683719
-             COSMO energy =      6.403375635523
+         Total SCF energy =   -595.648370751402
+      One-electron energy =  -1002.730677964669
+      Two-electron energy =    319.167220498482
+ Nuclear repulsion energy =     81.418712799631
+             COSMO energy =      6.496373915154
 
-        Time for solution =      0.7s
+        Time for solution =      1.3s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0725
-    2  -25.8029
-    3  -11.2267
-    4  -10.4644
-    5   -7.9280
-    6   -7.9250
-    7   -7.9250
-    8   -1.2292
-    9   -1.0761
-   10   -0.9233
-   11   -0.6232
-   12   -0.6096
-   13   -0.4739
-   14   -0.4330
-   15   -0.4313
-   16   -0.3402
-   17   -0.3400
-   18   -0.3262
-   19    0.1466
-   20    0.3057
-   21    0.3425
-   22    0.4658
-   23    0.7288
-   24    0.8073
-   25    0.8107
-   26    0.8678
-   27    0.9427
-   28    0.9480
+    1 -104.0741
+    2  -25.8082
+    3  -11.2286
+    4  -10.4659
+    5   -7.9296
+    6   -7.9266
+    7   -7.9266
+    8   -1.2344
+    9   -1.0779
+   10   -0.9250
+   11   -0.6257
+   12   -0.6113
+   13   -0.4756
+   14   -0.4345
+   15   -0.4327
+   16   -0.3453
+   17   -0.3451
+   18   -0.3312
+   19    0.1454
+   20    0.3046
+   21    0.3412
+   22    0.4601
+   23    0.7276
+   24    0.8057
+   25    0.8094
+   26    0.8663
+   27    0.9409
+   28    0.9462
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.229237D+00
+ Vector    8  Occ=2.000000D+00  E=-1.234389D+00
               MO Center=  3.3D-01,  3.0D+00,  1.3D+00, r^2= 3.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.829497  2 F  s                 10     -0.253361  2 F  s          
-    11      0.229413  2 F  s          
+    15      0.829386  2 F  s                 10     -0.253354  2 F  s          
+    11      0.229457  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.076119D+00
-              MO Center=  2.4D-01, -6.7D-01,  2.5D-01, r^2= 1.4D+00
+ Vector    9  Occ=2.000000D+00  E=-1.077915D+00
+              MO Center=  2.4D-01, -6.6D-01,  2.5D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.497196  6 Cl s                 34      0.407662  6 Cl s          
-    26     -0.396719  6 Cl s                  6      0.332378  1 C  s          
+    30      0.496746  6 Cl s                 34      0.406781  6 Cl s          
+    26     -0.396275  6 Cl s                  6      0.333165  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.232864D-01
-              MO Center= -8.6D-02,  1.4D-01, -1.5D-01, r^2= 2.1D+00
+ Vector   10  Occ=2.000000D+00  E=-9.250109D-01
+              MO Center= -8.4D-02,  1.3D-01, -1.4D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.574004  1 C  s                 34     -0.341849  6 Cl s          
-    30     -0.301824  6 Cl s                 26      0.250406  6 Cl s          
-     2      0.186891  1 C  s                  1     -0.184101  1 C  s          
+     6      0.572841  1 C  s                 34     -0.342661  6 Cl s          
+    30     -0.302723  6 Cl s                 26      0.251096  6 Cl s          
+     2      0.186687  1 C  s                  1     -0.183859  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.231620D-01
+ Vector   11  Occ=2.000000D+00  E=-6.257153D-01
               MO Center= -1.9D-01,  6.7D-01, -1.8D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.293733  1 C  pz                19      0.247297  3 H  s          
-     9      0.244289  1 C  pz                 4      0.233970  1 C  py         
-     8      0.196098  1 C  py         
+     5      0.291993  1 C  pz                19      0.247464  3 H  s          
+     9      0.241254  1 C  pz                 4      0.233733  1 C  py         
+     8      0.194499  1 C  py                 3      0.150348  1 C  px         
 
- Vector   12  Occ=2.000000D+00  E=-6.096429D-01
-              MO Center= -3.1D-01,  4.0D-01, -5.0D-01, r^2= 1.3D+00
+ Vector   12  Occ=2.000000D+00  E=-6.112625D-01
+              MO Center= -3.0D-01,  4.0D-01, -5.1D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.333427  1 C  px                 7      0.265693  1 C  px         
-    21      0.223048  4 H  s                 23     -0.215651  5 H  s          
-     5     -0.199611  1 C  pz                 9     -0.159918  1 C  pz         
-    22      0.160496  4 H  s                 24     -0.156467  5 H  s          
+     3      0.332590  1 C  px                 7      0.265419  1 C  px         
+    21      0.223685  4 H  s                 23     -0.214707  5 H  s          
+     5     -0.201562  1 C  pz                 9     -0.162522  1 C  pz         
+    22      0.159604  4 H  s                 24     -0.155308  5 H  s          
 
- Vector   13  Occ=2.000000D+00  E=-4.739324D-01
+ Vector   13  Occ=2.000000D+00  E=-4.755923D-01
               MO Center=  2.6D-01, -7.0D-01,  2.8D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.431359  6 Cl py                36      0.349762  6 Cl py         
-    28     -0.203697  6 Cl py                 8     -0.195647  1 C  py         
-    33     -0.184059  6 Cl pz                 4     -0.179536  1 C  py         
-    31     -0.156483  6 Cl px         
+    32      0.431934  6 Cl py                36      0.349605  6 Cl py         
+    28     -0.203951  6 Cl py                 8     -0.195450  1 C  py         
+    33     -0.182078  6 Cl pz                 4     -0.179694  1 C  py         
+    31     -0.156156  6 Cl px         
 
- Vector   14  Occ=2.000000D+00  E=-4.329794D-01
+ Vector   14  Occ=2.000000D+00  E=-4.345092D-01
               MO Center=  4.2D-01, -1.1D+00,  4.8D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.445743  6 Cl pz                37      0.410595  6 Cl pz         
-    32      0.288062  6 Cl py                36      0.265322  6 Cl py         
-    31      0.246651  6 Cl px                35      0.227525  6 Cl px         
-    29     -0.206985  6 Cl pz         
+    33      0.456627  6 Cl pz                37      0.420210  6 Cl pz         
+    32      0.284598  6 Cl py                36      0.262451  6 Cl py         
+    31      0.230396  6 Cl px                29     -0.212019  6 Cl pz         
+    35      0.212052  6 Cl px         
 
- Vector   15  Occ=2.000000D+00  E=-4.312703D-01
+ Vector   15  Occ=2.000000D+00  E=-4.326686D-01
               MO Center=  4.0D-01, -1.1D+00,  4.5D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.495632  6 Cl px                35      0.457568  6 Cl px         
-    33     -0.306413  6 Cl pz                37     -0.282527  6 Cl pz         
-    27     -0.230016  6 Cl px         
+    31      0.503702  6 Cl px                35      0.464822  6 Cl px         
+    33     -0.291330  6 Cl pz                37     -0.268392  6 Cl pz         
+    27     -0.233733  6 Cl px         
 
- Vector   16  Occ=2.000000D+00  E=-3.401843D-01
+ Vector   16  Occ=2.000000D+00  E=-3.453069D-01
               MO Center=  3.3D-01,  3.0D+00,  1.3D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.638821  2 F  px                12      0.505860  2 F  px         
+    16      0.522618  2 F  px                12      0.414052  2 F  px         
+    18     -0.363071  2 F  pz                14     -0.287590  2 F  pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.400006D-01
+ Vector   17  Occ=2.000000D+00  E=-3.450655D-01
               MO Center=  3.3D-01,  3.0D+00,  1.3D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.566297  2 F  pz                14      0.448193  2 F  pz         
-    17     -0.308857  2 F  py                13     -0.245338  2 F  py         
+    18      0.436733  2 F  pz                16      0.364970  2 F  px         
+    14      0.345602  2 F  pz                17     -0.303288  2 F  py         
+    12      0.289055  2 F  px                13     -0.241106  2 F  py         
 
- Vector   18  Occ=2.000000D+00  E=-3.261528D-01
-              MO Center=  3.1D-01,  2.8D+00,  1.2D+00, r^2= 9.6D-01
+ Vector   18  Occ=2.000000D+00  E=-3.311836D-01
+              MO Center=  3.0D-01,  2.8D+00,  1.2D+00, r^2= 9.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.522193  2 F  py                13      0.422521  2 F  py         
-    20     -0.352556  3 H  s                  6      0.304486  1 C  s          
-    18      0.285925  2 F  pz                14      0.231906  2 F  pz         
-     9      0.160397  1 C  pz                 8      0.153910  1 C  py         
+    17      0.519967  2 F  py                13      0.420682  2 F  py         
+    20     -0.353689  3 H  s                  6      0.305553  1 C  s          
+    18      0.285979  2 F  pz                14      0.231950  2 F  pz         
+     9      0.161285  1 C  pz                 8      0.155628  1 C  py         
 
- Vector   19  Occ=0.000000D+00  E= 1.466335D-01
-              MO Center= -1.6D-02, -2.7D-02, -6.0D-02, r^2= 2.5D+00
+ Vector   19  Occ=0.000000D+00  E= 1.453960D-01
+              MO Center= -1.5D-02, -2.9D-02, -5.8D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.755994  1 C  py                 6     -0.625830  1 C  s          
-    36      0.605583  6 Cl py                34      0.398285  6 Cl s          
-     9     -0.345605  1 C  pz                 4      0.309465  1 C  py         
-    37     -0.295078  6 Cl pz                 7     -0.293159  1 C  px         
-    32      0.263842  6 Cl py                35     -0.241923  6 Cl px         
+     8      0.755427  1 C  py                 6     -0.628141  1 C  s          
+    36      0.606614  6 Cl py                34      0.399620  6 Cl s          
+     9     -0.346927  1 C  pz                 4      0.309297  1 C  py         
+    37     -0.295638  6 Cl pz                 7     -0.292571  1 C  px         
+    32      0.264573  6 Cl py                35     -0.242510  6 Cl px         
 
- Vector   20  Occ=0.000000D+00  E= 3.057386D-01
-              MO Center= -5.2D-01,  4.0D-01, -8.2D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 3.046195D-01
+              MO Center= -5.2D-01,  4.0D-01, -8.1D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.023198  1 C  s                 24     -1.387132  5 H  s          
-    22     -1.355968  4 H  s                  9     -0.654683  1 C  pz         
-     7     -0.371986  1 C  px                20     -0.202082  3 H  s          
-    30      0.169358  6 Cl s          
+     6      2.029761  1 C  s                 24     -1.386931  5 H  s          
+    22     -1.351085  4 H  s                  9     -0.647894  1 C  pz         
+     7     -0.371137  1 C  px                20     -0.216749  3 H  s          
+    30      0.169975  6 Cl s          
 
- Vector   21  Occ=0.000000D+00  E= 3.424966D-01
+ Vector   21  Occ=0.000000D+00  E= 3.411674D-01
               MO Center= -4.8D-01,  4.0D-01, -8.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.537615  4 H  s                 24     -1.509663  5 H  s          
-     7     -1.253930  1 C  px                 9      0.720787  1 C  pz         
-     3     -0.247168  1 C  px                 8     -0.162487  1 C  py         
+    22      1.539914  4 H  s                 24     -1.507124  5 H  s          
+     7     -1.253610  1 C  px                 9      0.723018  1 C  pz         
+     3     -0.246492  1 C  px                 8     -0.160834  1 C  py         
 
- Vector   22  Occ=0.000000D+00  E= 4.657827D-01
-              MO Center=  4.3D-02,  1.3D+00,  3.4D-01, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 4.600689D-01
+              MO Center=  4.2D-02,  1.3D+00,  3.4D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.280989  3 H  s                  6     -1.078109  1 C  s          
-     9     -1.007824  1 C  pz                 8     -0.954272  1 C  py         
-     7     -0.452293  1 C  px                24     -0.377957  5 H  s          
-    22     -0.367868  4 H  s                 17      0.241985  2 F  py         
-    15     -0.224943  2 F  s                  5     -0.174297  1 C  pz         
+    20      2.280979  3 H  s                  6     -1.067191  1 C  s          
+     9     -1.009182  1 C  pz                 8     -0.956011  1 C  py         
+     7     -0.453940  1 C  px                24     -0.387996  5 H  s          
+    22     -0.373182  4 H  s                 17      0.242340  2 F  py         
+    15     -0.224921  2 F  s                  5     -0.175217  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.287551D-01
-              MO Center=  5.7D-01, -1.5D+00,  6.6D-01, r^2= 2.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.276318D-01
+              MO Center=  5.7D-01, -1.4D+00,  6.6D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.691064  6 Cl s                 34     -1.675806  6 Cl s          
-    32     -0.428321  6 Cl py                26     -0.382482  6 Cl s          
-    36      0.292324  6 Cl py                33      0.219286  6 Cl pz         
-     8     -0.208791  1 C  py                 6     -0.184795  1 C  s          
-    31      0.178861  6 Cl px         
+    30      1.692945  6 Cl s                 34     -1.678889  6 Cl s          
+    32     -0.425484  6 Cl py                26     -0.382741  6 Cl s          
+    36      0.288640  6 Cl py                33      0.221710  6 Cl pz         
+     8     -0.209868  1 C  py                 6     -0.182497  1 C  s          
+    31      0.176365  6 Cl px         
 
- Vector   24  Occ=0.000000D+00  E= 8.072776D-01
+ Vector   24  Occ=0.000000D+00  E= 8.056781D-01
               MO Center=  3.4D-01, -8.9D-01,  3.9D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.854118  6 Cl pz                37     -0.754731  6 Cl pz         
-    32      0.657674  6 Cl py                36     -0.632425  6 Cl py         
-    31      0.362974  6 Cl px                 8     -0.323680  1 C  py         
-    35     -0.313758  6 Cl px                 9     -0.305570  1 C  pz         
-    19      0.269044  3 H  s                 29     -0.247419  6 Cl pz         
+    33      0.872786  6 Cl pz                37     -0.770758  6 Cl pz         
+    32      0.654905  6 Cl py                36     -0.630936  6 Cl py         
+     8     -0.324945  1 C  py                31      0.317807  6 Cl px         
+     9     -0.312703  1 C  pz                19      0.270776  3 H  s          
+    35     -0.271694  6 Cl px                29     -0.252839  6 Cl pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.107176D-01
+ Vector   25  Occ=0.000000D+00  E= 8.093759D-01
               MO Center=  3.6D-01, -9.3D-01,  4.0D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.007376  6 Cl px                35     -0.922180  6 Cl px         
-    33     -0.538403  6 Cl pz                37      0.494431  6 Cl pz         
-     7     -0.317277  1 C  px                27     -0.291021  6 Cl px         
-    23     -0.210587  5 H  s                 21      0.206800  4 H  s          
-     3      0.187902  1 C  px                 9      0.171398  1 C  pz         
+    31      1.023154  6 Cl px                35     -0.936313  6 Cl px         
+    33     -0.499454  6 Cl pz                37      0.459154  6 Cl pz         
+     7     -0.323954  1 C  px                27     -0.295571  6 Cl px         
+    23     -0.215205  5 H  s                 21      0.201795  4 H  s          
+     3      0.191602  1 C  px                32      0.169504  6 Cl py         
 
- Vector   26  Occ=0.000000D+00  E= 8.677898D-01
-              MO Center=  1.9D-01, -5.8D-01,  1.8D-01, r^2= 3.1D+00
+ Vector   26  Occ=0.000000D+00  E= 8.663270D-01
+              MO Center=  1.9D-01, -5.9D-01,  1.8D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.230680  6 Cl s                 36      1.167825  6 Cl py         
-     8      0.947632  1 C  py                30     -0.823806  6 Cl s          
-    32     -0.770367  6 Cl py                37     -0.745386  6 Cl pz         
-    35     -0.569589  6 Cl px                33      0.528879  6 Cl pz         
-    31      0.397368  6 Cl px                 4     -0.347310  1 C  py         
+    34      1.229271  6 Cl s                 36      1.167080  6 Cl py         
+     8      0.946329  1 C  py                30     -0.821248  6 Cl s          
+    32     -0.768902  6 Cl py                37     -0.750845  6 Cl pz         
+    35     -0.568833  6 Cl px                33      0.534358  6 Cl pz         
+    31      0.396005  6 Cl px                 4     -0.346575  1 C  py         
 
- Vector   27  Occ=0.000000D+00  E= 9.426978D-01
-              MO Center= -9.1D-02,  3.6D-01, -8.0D-02, r^2= 2.7D+00
+ Vector   27  Occ=0.000000D+00  E= 9.409334D-01
+              MO Center= -8.3D-02,  3.6D-01, -8.3D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.238109  1 C  px                 9     -0.736954  1 C  pz         
-     3     -0.641768  1 C  px                35     -0.568038  6 Cl px         
-    21     -0.464789  4 H  s                 23      0.455342  5 H  s          
-    31      0.384648  6 Cl px                 5      0.379124  1 C  pz         
-    37      0.334648  6 Cl pz                33     -0.228480  6 Cl pz         
+     7      1.252330  1 C  px                 9     -0.708479  1 C  pz         
+     3     -0.648180  1 C  px                35     -0.573079  6 Cl px         
+    23      0.460914  5 H  s                 21     -0.457919  4 H  s          
+    31      0.387856  6 Cl px                 5      0.367374  1 C  pz         
+    37      0.325810  6 Cl pz                33     -0.222743  6 Cl pz         
 
- Vector   28  Occ=0.000000D+00  E= 9.479745D-01
-              MO Center= -1.5D-01,  1.3D-01, -2.8D-01, r^2= 2.7D+00
+ Vector   28  Occ=0.000000D+00  E= 9.461886D-01
+              MO Center= -1.5D-01,  1.3D-01, -2.7D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.213931  1 C  pz                 8      0.783470  1 C  py         
-     7      0.633651  1 C  px                 5     -0.583863  1 C  pz         
-    36     -0.514908  6 Cl py                19     -0.481484  3 H  s          
-    37     -0.446107  6 Cl pz                 4     -0.367092  1 C  py         
-    32      0.353056  6 Cl py                 3     -0.306424  1 C  px         
+     9      1.230365  1 C  pz                 8      0.780410  1 C  py         
+     7      0.604628  1 C  px                 5     -0.590647  1 C  pz         
+    36     -0.517104  6 Cl py                19     -0.484079  3 H  s          
+    37     -0.453811  6 Cl pz                 4     -0.365391  1 C  py         
+    32      0.354542  6 Cl py                33      0.304851  6 Cl pz         
 
 
  center of mass
  --------------
- x =   0.48932564 y =   0.68387742 z =   0.98678912
+ x =   0.48926151 y =   0.68423298 z =   0.98645419
 
  moments of inertia (a.u.)
  ------------------
-         847.069098882891          27.243361579037         -26.984558337680
-          27.243361579037         107.403874259817        -125.892136357149
-         -26.984558337680        -125.892136357149         788.295949568018
+         846.780931307253          27.225486135291         -26.962366183264
+          27.225486135291         107.345364686743        -125.912810207739
+         -26.962366183264        -125.912810207739         788.053395873383
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.65   1.99  0.38  1.52  1.22  1.54
-    2 F    9     9.86   1.98  0.41  2.47  1.58  3.40
-    3 H    1     0.70   0.47  0.23
-    4 H    1     0.72   0.47  0.24
+    1 C    6     6.64   1.99  0.38  1.52  1.22  1.54
+    2 F    9     9.85   1.98  0.42  2.47  1.58  3.40
+    3 H    1     0.71   0.47  0.24
+    4 H    1     0.71   0.47  0.24
     5 H    1     0.72   0.47  0.24
-    6 Cl  17    17.37   2.00  1.96  5.91  1.10  2.96  0.90  2.54
+    6 Cl  17    17.37   2.00  1.96  5.91  1.10  2.96  0.90  2.53
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -13956,19 +13685,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -1.184944      0.000000     15.230624
-     1   0 1 0     -3.600017      0.000000     23.799075
-     1   0 0 1     -2.910547      0.000000     31.111447
+     1   1 0 0     -1.183548      0.000000     15.228599
+     1   0 1 0     -3.612785      0.000000     23.810843
+     1   0 0 1     -2.912718      0.000000     31.100745
 
-     2   2 0 0    -19.766692      0.000000     22.926583
-     2   1 1 0     -2.369675      0.000000     -3.328002
-     2   1 0 1     -1.656360      0.000000     29.372508
-     2   0 2 0    -49.923796      0.000000    383.395930
-     2   0 1 1    -11.195770      0.000000     79.905078
-     2   0 0 2    -24.507662      0.000000     75.259576
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -19.755791      0.000000     22.921270
+     2   1 1 0     -2.376423      0.000000     -3.314553
+     2   1 0 1     -1.651109      0.000000     29.354020
+     2   0 2 0    -49.899926      0.000000    383.296748
+     2   0 1 1    -11.197113      0.000000     79.920142
+     2   0 0 2    -24.490300      0.000000     75.211856
 
                               NWChem Gradients Module
                               -----------------------
@@ -13985,50 +13711,37 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.463885   1.034773  -0.639223    0.002664   0.049725   0.016808
-   2 F       0.622217   5.656564   2.370671    0.001593   0.010995   0.004581
-   3 H       0.057413   2.443196   0.598208   -0.009904  -0.042288  -0.027806
-   4 H       0.493113   0.954816  -2.418563   -0.000094  -0.004383   0.002709
-   5 H      -2.427230   0.572374  -0.766301    0.003504  -0.004698   0.000876
-   6 Cl      0.840629  -2.193472   0.952788    0.002236  -0.009351   0.002832
+   1 C      -0.463744   1.033661  -0.638708    0.004423   0.050534   0.019183
+   2 F       0.622037   5.656537   2.370091   -0.000024   0.008506   0.002612
+   3 H       0.057488   2.442925   0.598311   -0.009489  -0.041044  -0.026765
+   4 H       0.493113   0.955039  -2.418293   -0.000094  -0.004434   0.002334
+   5 H      -2.427186   0.572465  -0.766068    0.003478  -0.004551   0.000834
+   6 Cl      0.840548  -2.192375   0.952249    0.001707  -0.009012   0.001801
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.37   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     9
- neb: final energy  -595.64656763390781     
+ neb: final energy  -595.64837075140179     
  neb: running bead                    10
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
 
  solvent accessible surface
  --------------------------
@@ -14041,19 +13754,33 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      5   -2.47446624    0.47428104   -0.86756498     1.300
      6    0.88827438   -2.00136331    1.07228316     2.050
  number of segments per atom =         32
- number of   points per atom =        640
+ number of   points per atom =         32
  atom (   nspa,  nppa )
  ----------------------
-    1 (     23,   208 )     208
-    2 (     30,   518 )     518
-    3 (      0,     0 )       0
-    4 (     14,   166 )     166
-    5 (     14,   156 )     156
-    6 (     27,   440 )     440
- number of -cosmo- surface points =      108
- molecular surface =     93.418 angstrom**2
- molecular volume  =     57.582 angstrom**3
- G(cav/disp)       =      1.327 kcal/mol
+    1 (     20,     0 )       0
+    2 (     30,     0 )       0
+    3 (     11,     0 )       0
+    4 (     16,     0 )       0
+    5 (     15,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      118
+ molecular surface =    107.231 angstrom**2
+ molecular volume  =     65.907 angstrom**3
+ G(cav/disp)       =      1.396 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
  ...... end of -cosmo- initialization ......
 
 
@@ -14089,7 +13816,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at      30.7s
+ Forming initial guess at      36.9s
 
 
  Loading old vectors from job with title :
@@ -14097,7 +13824,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at      30.7s
+ Starting SCF solution at      36.9s
 
 
 
@@ -14111,268 +13838,257 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.767D+04 #integrals = 1.678D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6383318653  2.87D-01  1.05D-01     30.3
-                 2     -595.6463720503  8.59D-02  4.04D-02     30.4
-                 3     -595.6467987980  8.98D-03  6.33D-03     30.4
-                 4     -595.6468213623  1.39D-03  1.23D-03     30.5
-                 5     -595.6468230254  2.88D-04  2.54D-04     30.6
-                 6     -595.6468237878  5.67D-05  4.91D-05     30.6
-                 7     -595.6468234265  7.73D-06  5.30D-06     30.7
-                 8     -595.6468235216  1.75D-06  1.23D-06     30.8
-                 9     -595.6468236351  6.18D-07  2.98D-07     30.8
+                 1     -595.6401274238  2.86D-01  1.05D-01     37.0
+                 2     -595.6480851712  8.57D-02  4.02D-02     37.0
+                 3     -595.6485103998  9.03D-03  6.38D-03     37.1
+                 4     -595.6485309639  1.43D-03  1.26D-03     37.3
+                 5     -595.6485315236  3.00D-04  2.65D-04     37.5
+                 6     -595.6485315473  6.36D-05  5.60D-05     37.7
+                 7     -595.6485315491  1.35D-05  1.19D-05     37.9
+                 8     -595.6485315464  2.87D-06  2.52D-06     38.0
+                 9     -595.6485315507  6.03D-07  5.30D-07     38.1
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6468236351
- (electrostatic) solvation energy =       595.6468236351 (******** kcal/mol)
+                 sol phase energy =      -595.6485315507
+ (electrostatic) solvation energy =       595.6485315507 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.646823635093
-      One-electron energy =  -1002.854640395220
-      Two-electron energy =    319.248056027548
+         Total SCF energy =   -595.648531550687
+      One-electron energy =  -1002.957181335739
+      Two-electron energy =    319.249380101600
  Nuclear repulsion energy =     81.590012670862
-             COSMO energy =      6.369748061719
+             COSMO energy =      6.469257012590
 
-        Time for solution =      0.7s
+        Time for solution =      1.2s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0809
-    2  -25.7953
-    3  -11.2265
-    4  -10.4742
-    5   -7.9380
-    6   -7.9345
-    7   -7.9345
-    8   -1.2228
-    9   -1.0935
-   10   -0.9130
-   11   -0.6080
-   12   -0.6024
-   13   -0.4943
-   14   -0.4363
-   15   -0.4358
-   16   -0.3342
-   17   -0.3341
-   18   -0.3211
-   19    0.1680
-   20    0.3077
-   21    0.3420
-   22    0.4128
-   23    0.7288
-   24    0.8066
-   25    0.8082
-   26    0.8599
-   27    0.9520
-   28    0.9666
+    1 -104.0826
+    2  -25.8006
+    3  -11.2288
+    4  -10.4759
+    5   -7.9396
+    6   -7.9361
+    7   -7.9361
+    8   -1.2280
+    9   -1.0953
+   10   -0.9150
+   11   -0.6099
+   12   -0.6053
+   13   -0.4959
+   14   -0.4378
+   15   -0.4376
+   16   -0.3393
+   17   -0.3392
+   18   -0.3262
+   19    0.1663
+   20    0.3063
+   21    0.3405
+   22    0.4076
+   23    0.7276
+   24    0.8052
+   25    0.8064
+   26    0.8583
+   27    0.9501
+   28    0.9647
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.222780D+00
+ Vector    8  Occ=2.000000D+00  E=-1.227973D+00
               MO Center=  4.1D-01,  3.0D+00,  1.4D+00, r^2= 3.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.833220  2 F  s                 10     -0.253754  2 F  s          
-    11      0.228820  2 F  s          
+    15      0.833149  2 F  s                 10     -0.253750  2 F  s          
+    11      0.228855  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.093477D+00
+ Vector    9  Occ=2.000000D+00  E=-1.095315D+00
               MO Center=  2.6D-01, -6.3D-01,  2.9D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.505272  6 Cl s                 26     -0.400748  6 Cl s          
-    34      0.398854  6 Cl s                  6      0.323506  1 C  s          
+    30      0.504822  6 Cl s                 26     -0.400333  6 Cl s          
+    34      0.398138  6 Cl s                  6      0.324284  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.130456D-01
+ Vector   10  Occ=2.000000D+00  E=-9.150476D-01
               MO Center= -1.1D-01,  1.2D-01, -2.0D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.584655  1 C  s                 34     -0.341931  6 Cl s          
-    30     -0.294573  6 Cl s                 26      0.243263  6 Cl s          
-     1     -0.183559  1 C  s                  2      0.181130  1 C  s          
+     6      0.583840  1 C  s                 34     -0.342601  6 Cl s          
+    30     -0.295467  6 Cl s                 26      0.243936  6 Cl s          
+     1     -0.183379  1 C  s                  2      0.181027  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.079982D-01
-              MO Center= -3.3D-01,  3.1D-01, -5.0D-01, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-6.099087D-01
+              MO Center= -3.2D-01,  3.1D-01, -5.1D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.336507  1 C  px                 7      0.277042  1 C  px         
-    23     -0.218387  5 H  s                 21      0.208720  4 H  s          
-     5     -0.175459  1 C  pz                24     -0.156784  5 H  s          
+     3      0.335143  1 C  px                 7      0.276183  1 C  px         
+    23     -0.216765  5 H  s                 21      0.210510  4 H  s          
+     5     -0.179577  1 C  pz                24     -0.154959  5 H  s          
 
- Vector   12  Occ=2.000000D+00  E=-6.023949D-01
-              MO Center= -1.5D-01,  5.7D-01, -2.0D-01, r^2= 1.5D+00
+ Vector   12  Occ=2.000000D+00  E=-6.052682D-01
+              MO Center= -1.6D-01,  5.8D-01, -2.0D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.285258  1 C  pz                 9      0.248235  1 C  pz         
-    19      0.234248  3 H  s                  4      0.232826  1 C  py         
-     8      0.207502  1 C  py         
+     5      0.282418  1 C  pz                 9      0.245125  1 C  pz         
+    19      0.234836  3 H  s                  4      0.233355  1 C  py         
+     8      0.206341  1 C  py         
 
- Vector   13  Occ=2.000000D+00  E=-4.942585D-01
+ Vector   13  Occ=2.000000D+00  E=-4.959009D-01
               MO Center=  2.6D-01, -6.0D-01,  2.9D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.381074  6 Cl py                36      0.282600  6 Cl py         
-    33     -0.245171  6 Cl pz                 8     -0.205408  1 C  py         
-     4     -0.196155  1 C  py                31     -0.187484  6 Cl px         
-    37     -0.183364  6 Cl pz                28     -0.179267  6 Cl py         
+    32      0.381777  6 Cl py                36      0.282689  6 Cl py         
+    33     -0.243940  6 Cl pz                 8     -0.205093  1 C  py         
+     4     -0.196049  1 C  py                31     -0.186870  6 Cl px         
+    37     -0.181836  6 Cl pz                28     -0.179589  6 Cl py         
 
- Vector   14  Occ=2.000000D+00  E=-4.362728D-01
+ Vector   14  Occ=2.000000D+00  E=-4.377552D-01
               MO Center=  4.0D-01, -9.5D-01,  4.8D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.532598  6 Cl px                35      0.485968  6 Cl px         
-    27     -0.246310  6 Cl px                33     -0.197784  6 Cl pz         
-    37     -0.180074  6 Cl pz         
+    31      0.531359  6 Cl px                35      0.484330  6 Cl px         
+    27     -0.245691  6 Cl px                33     -0.206050  6 Cl pz         
+    37     -0.187442  6 Cl pz         
 
- Vector   15  Occ=2.000000D+00  E=-4.357802D-01
+ Vector   15  Occ=2.000000D+00  E=-4.375946D-01
               MO Center=  4.2D-01, -8.9D-01,  5.1D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.466383  6 Cl pz                37      0.425702  6 Cl pz         
-    32      0.335215  6 Cl py                36      0.304635  6 Cl py         
-    29     -0.215650  6 Cl pz                28     -0.154966  6 Cl py         
+    33      0.463612  6 Cl pz                37      0.422779  6 Cl pz         
+    32      0.336658  6 Cl py                36      0.306042  6 Cl py         
+    29     -0.214360  6 Cl pz                28     -0.155637  6 Cl py         
 
- Vector   16  Occ=2.000000D+00  E=-3.341961D-01
+ Vector   16  Occ=2.000000D+00  E=-3.393482D-01
               MO Center=  4.1D-01,  3.0D+00,  1.4D+00, r^2= 4.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.556561  2 F  px                12      0.439799  2 F  px         
-    18     -0.318726  2 F  pz                14     -0.251860  2 F  pz         
+    16      0.440340  2 F  px                18     -0.435109  2 F  pz         
+    12      0.348059  2 F  px                14     -0.343885  2 F  pz         
+    17      0.184229  2 F  py         
 
- Vector   17  Occ=2.000000D+00  E=-3.340583D-01
+ Vector   17  Occ=2.000000D+00  E=-3.391650D-01
               MO Center=  4.1D-01,  3.0D+00,  1.4D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.433904  2 F  pz                17     -0.372699  2 F  py         
-    14      0.342884  2 F  pz                16      0.299950  2 F  px         
-    13     -0.294684  2 F  py                12      0.237052  2 F  px         
+    16      0.452353  2 F  px                12      0.357639  2 F  px         
+    17     -0.335918  2 F  py                18      0.315543  2 F  pz         
+    13     -0.265662  2 F  py                14      0.249442  2 F  pz         
 
- Vector   18  Occ=2.000000D+00  E=-3.210557D-01
-              MO Center=  3.9D-01,  2.9D+00,  1.3D+00, r^2= 9.1D-01
+ Vector   18  Occ=2.000000D+00  E=-3.262147D-01
+              MO Center=  3.9D-01,  2.9D+00,  1.3D+00, r^2= 9.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.494023  2 F  py                13      0.394296  2 F  py         
-    18      0.337454  2 F  pz                20     -0.318966  3 H  s          
-    14      0.269339  2 F  pz                 6      0.267134  1 C  s          
-     8      0.171248  1 C  py         
+    17      0.491720  2 F  py                13      0.392355  2 F  py         
+    18      0.338545  2 F  pz                20     -0.319665  3 H  s          
+    14      0.270168  2 F  pz                 6      0.267939  1 C  s          
+     8      0.172662  1 C  py         
 
- Vector   19  Occ=0.000000D+00  E= 1.680489D-01
-              MO Center=  2.3D-02, -1.4D-01, -1.7D-02, r^2= 2.6D+00
+ Vector   19  Occ=0.000000D+00  E= 1.662527D-01
+              MO Center=  2.4D-02, -1.4D-01, -1.5D-02, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.874411  1 C  s                  8     -0.736194  1 C  py         
-    36     -0.647335  6 Cl py                34     -0.509034  6 Cl s          
-     9      0.410470  1 C  pz                37      0.406029  6 Cl pz         
-     7      0.325214  1 C  px                35      0.311695  6 Cl px         
-     4     -0.275739  1 C  py                32     -0.249598  6 Cl py         
+     6      0.874035  1 C  s                  8     -0.734280  1 C  py         
+    36     -0.647151  6 Cl py                34     -0.508871  6 Cl s          
+     9      0.412014  1 C  pz                37      0.405724  6 Cl pz         
+     7      0.325027  1 C  px                35      0.311545  6 Cl px         
+     4     -0.275600  1 C  py                32     -0.250536  6 Cl py         
 
- Vector   20  Occ=0.000000D+00  E= 3.077275D-01
-              MO Center= -5.3D-01,  3.7D-01, -8.3D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 3.062772D-01
+              MO Center= -5.3D-01,  3.7D-01, -8.3D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.990306  1 C  s                 24     -1.373874  5 H  s          
-    22     -1.323936  4 H  s                  9     -0.661443  1 C  pz         
-     7     -0.402403  1 C  px                20     -0.288530  3 H  s          
-    30      0.182344  6 Cl s          
+     6      1.997938  1 C  s                 24     -1.364172  5 H  s          
+    22     -1.326105  4 H  s                  9     -0.656129  1 C  pz         
+     7     -0.393593  1 C  px                20     -0.307031  3 H  s          
+    30      0.183068  6 Cl s          
 
- Vector   21  Occ=0.000000D+00  E= 3.420010D-01
-              MO Center= -4.9D-01,  3.5D-01, -8.8D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.405064D-01
+              MO Center= -5.0D-01,  3.5D-01, -8.8D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.542661  4 H  s                 24     -1.495501  5 H  s          
-     7     -1.259368  1 C  px                 9      0.725086  1 C  pz         
-     3     -0.246200  1 C  px                 8     -0.161894  1 C  py         
+    22      1.537314  4 H  s                 24     -1.500335  5 H  s          
+     7     -1.260962  1 C  px                 9      0.722504  1 C  pz         
+     3     -0.246457  1 C  px                 8     -0.161534  1 C  py         
 
- Vector   22  Occ=0.000000D+00  E= 4.128415D-01
-              MO Center= -3.1D-02,  1.3D+00,  2.1D-01, r^2= 2.2D+00
+ Vector   22  Occ=0.000000D+00  E= 4.076455D-01
+              MO Center= -3.3D-02,  1.3D+00,  2.1D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.961902  3 H  s                  8     -0.937140  1 C  py         
-     9     -0.870332  1 C  pz                 6     -0.784164  1 C  s          
-    24     -0.389999  5 H  s                 22     -0.384504  4 H  s          
-     7     -0.371456  1 C  px                 4     -0.207701  1 C  py         
-    17      0.181023  2 F  py                 5     -0.168818  1 C  pz         
+    20      1.960858  3 H  s                  8     -0.938919  1 C  py         
+     9     -0.875076  1 C  pz                 6     -0.766621  1 C  s          
+    24     -0.402625  5 H  s                 22     -0.396388  4 H  s          
+     7     -0.373830  1 C  px                 4     -0.208149  1 C  py         
+    17      0.181001  2 F  py                 5     -0.170529  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.288030D-01
-              MO Center=  6.0D-01, -1.3D+00,  7.3D-01, r^2= 2.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.275699D-01
+              MO Center=  5.9D-01, -1.3D+00,  7.3D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34     -1.736690  6 Cl s                 30      1.700043  6 Cl s          
-    32     -0.410955  6 Cl py                26     -0.378484  6 Cl s          
-    33      0.254007  6 Cl pz                36      0.236728  6 Cl py         
-     8     -0.223409  1 C  py                31      0.196187  6 Cl px         
+    34     -1.740338  6 Cl s                 30      1.702698  6 Cl s          
+    32     -0.408072  6 Cl py                26     -0.378945  6 Cl s          
+    33      0.253266  6 Cl pz                36      0.233234  6 Cl py         
+     8     -0.224258  1 C  py                31      0.194117  6 Cl px         
 
- Vector   24  Occ=0.000000D+00  E= 8.066394D-01
+ Vector   24  Occ=0.000000D+00  E= 8.052149D-01
               MO Center=  3.9D-01, -8.9D-01,  4.7D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.038354  6 Cl px                35     -0.960248  6 Cl px         
-    33     -0.495652  6 Cl pz                37      0.457588  6 Cl pz         
-    27     -0.299172  6 Cl px                 7     -0.250536  1 C  px         
-    23     -0.204144  5 H  s                 21      0.186323  4 H  s          
-    32      0.186650  6 Cl py                36     -0.172625  6 Cl py         
+    31      0.999594  6 Cl px                35     -0.924520  6 Cl px         
+    33     -0.588054  6 Cl pz                37      0.542565  6 Cl pz         
+    27     -0.288000  6 Cl px                 7     -0.245044  1 C  px         
+    21      0.199144  4 H  s                 23     -0.194066  5 H  s          
+    29      0.169454  6 Cl pz                 3      0.162774  1 C  px         
 
- Vector   25  Occ=0.000000D+00  E= 8.082120D-01
-              MO Center=  4.1D-01, -9.2D-01,  4.9D-01, r^2= 2.2D+00
+ Vector   25  Occ=0.000000D+00  E= 8.064150D-01
+              MO Center=  4.1D-01, -9.2D-01,  4.9D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.891807  6 Cl pz                37     -0.827071  6 Cl pz         
-    32      0.706002  6 Cl py                36     -0.662947  6 Cl py         
-    31      0.301158  6 Cl px                35     -0.278522  6 Cl px         
-    29     -0.256763  6 Cl pz                19      0.203892  3 H  s          
-    28     -0.203052  6 Cl py                 9     -0.185305  1 C  pz         
+    33      0.830378  6 Cl pz                37     -0.769183  6 Cl pz         
+    32      0.723941  6 Cl py                36     -0.680015  6 Cl py         
+    31      0.411145  6 Cl px                35     -0.379786  6 Cl px         
+    29     -0.239101  6 Cl pz                28     -0.208223  6 Cl py         
+    19      0.206830  3 H  s                  9     -0.172595  1 C  pz         
 
- Vector   26  Occ=0.000000D+00  E= 8.599102D-01
+ Vector   26  Occ=0.000000D+00  E= 8.583093D-01
               MO Center=  2.9D-01, -6.8D-01,  3.3D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.382492  6 Cl s                 36      1.267750  6 Cl py         
-    30     -0.888228  6 Cl s                 32     -0.823477  6 Cl py         
-     8      0.809885  1 C  py                37     -0.805043  6 Cl pz         
-    35     -0.612906  6 Cl px                33      0.526031  6 Cl pz         
-     9     -0.497822  1 C  pz                31      0.398930  6 Cl px         
+    34      1.377547  6 Cl s                 36      1.266626  6 Cl py         
+    30     -0.883273  6 Cl s                 32     -0.822617  6 Cl py         
+     8      0.809030  1 C  py                37     -0.808394  6 Cl pz         
+    35     -0.612750  6 Cl px                33      0.529665  6 Cl pz         
+     9     -0.498644  1 C  pz                31      0.398843  6 Cl px         
 
- Vector   27  Occ=0.000000D+00  E= 9.520471D-01
-              MO Center= -9.7D-02,  3.3D-01, -1.2D-01, r^2= 2.6D+00
+ Vector   27  Occ=0.000000D+00  E= 9.501281D-01
+              MO Center= -9.9D-02,  3.3D-01, -1.2D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.296960  1 C  px                 9     -0.731458  1 C  pz         
-     3     -0.660914  1 C  px                35     -0.573412  6 Cl px         
-    21     -0.469325  4 H  s                 23      0.469456  5 H  s          
-     5      0.372604  1 C  pz                31      0.350966  6 Cl px         
-    37      0.321464  6 Cl pz                33     -0.197022  6 Cl pz         
+     7      1.291461  1 C  px                 9     -0.741977  1 C  pz         
+     3     -0.657997  1 C  px                35     -0.572800  6 Cl px         
+    21     -0.470919  4 H  s                 23      0.465843  5 H  s          
+     5      0.379078  1 C  pz                31      0.351128  6 Cl px         
+    37      0.327411  6 Cl pz                33     -0.201341  6 Cl pz         
 
- Vector   28  Occ=0.000000D+00  E= 9.666350D-01
+ Vector   28  Occ=0.000000D+00  E= 9.646711D-01
               MO Center= -2.2D-01,  1.4D-01, -3.8D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.147536  1 C  pz                 8      0.897147  1 C  py         
-     5     -0.607477  1 C  pz                 7      0.532349  1 C  px         
-    19     -0.489095  3 H  s                 37     -0.466238  6 Cl pz         
-     4     -0.449503  1 C  py                36     -0.363642  6 Cl py         
-    21      0.289210  4 H  s                 23      0.290418  5 H  s          
+     9      1.140593  1 C  pz                 8      0.898389  1 C  py         
+     5     -0.602817  1 C  pz                 7      0.544473  1 C  px         
+    19     -0.491138  3 H  s                 37     -0.464320  6 Cl pz         
+     4     -0.449564  1 C  py                36     -0.367726  6 Cl py         
+    23      0.293882  5 H  s                  3     -0.290582  1 C  px         
 
 
  center of mass
@@ -14382,8 +14098,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  moments of inertia (a.u.)
  ------------------
          846.244253920817          12.307340567530         -36.091701608015
-          12.307340567530         131.736712586181        -147.808811953566
-         -36.091701608015        -147.808811953566         769.750286765025
+          12.307340567530         131.736712586181        -147.808811953567
+         -36.091701608015        -147.808811953567         769.750286765025
 
   Mulliken analysis of the total density
   --------------------------------------
@@ -14392,8 +14108,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  -----------   ------   -------------------------------------------------------
     1 C    6     6.70   1.99  0.37  1.52  1.23  1.60
     2 F    9     9.88   1.98  0.41  2.47  1.59  3.42
-    3 H    1     0.71   0.44  0.28
-    4 H    1     0.72   0.47  0.25
+    3 H    1     0.72   0.44  0.28
+    4 H    1     0.72   0.47  0.24
     5 H    1     0.72   0.47  0.25
     6 Cl  17    17.27   2.00  1.96  5.91  1.11  2.98  0.89  2.43
 
@@ -14404,19 +14120,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -1.292423      0.000000     17.137869
-     1   0 1 0     -4.058690      0.000000     26.803719
-     1   0 0 1     -3.194836      0.000000     35.005391
+     1   1 0 0     -1.291390      0.000000     17.137869
+     1   0 1 0     -4.070781      0.000000     26.803719
+     1   0 0 1     -3.197307      0.000000     35.005391
 
-     2   2 0 0    -19.938379      0.000000     26.706036
-     2   1 1 0     -3.416667      0.000000      6.768958
-     2   1 0 1     -2.207545      0.000000     38.107244
-     2   0 2 0    -50.785510      0.000000    377.078053
-     2   0 1 1    -13.196847      0.000000     96.348994
-     2   0 0 2    -25.909849      0.000000     94.100986
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -19.925142      0.000000     26.706036
+     2   1 1 0     -3.420803      0.000000      6.768958
+     2   1 0 1     -2.199893      0.000000     38.107244
+     2   0 2 0    -50.773067      0.000000    377.078053
+     2   0 1 1    -13.202534      0.000000     96.348994
+     2   0 0 2    -25.891196      0.000000     94.100986
 
                               NWChem Gradients Module
                               -----------------------
@@ -14433,42 +14146,42 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.491484   0.879323  -0.721182   -0.003408  -0.013521  -0.009081
-   2 F       0.782580   5.745083   2.669649    0.003093   0.012707   0.008725
-   3 H      -0.037501   2.517838   0.459690    0.000725   0.000395   0.000331
-   4 H       0.454853   0.853090  -2.515294   -0.000160   0.000310   0.000183
-   5 H      -2.474466   0.474281  -0.867565   -0.000193  -0.000031  -0.000202
-   6 Cl      0.888274  -2.001363   1.072283   -0.000057   0.000140   0.000045
+   1 C      -0.491484   0.879323  -0.721182   -0.003248  -0.013023  -0.008807
+   2 F       0.782580   5.745083   2.669649    0.002437   0.011021   0.008653
+   3 H      -0.037501   2.517838   0.459690    0.001253   0.001677   0.000797
+   4 H       0.454853   0.853090  -2.515294   -0.000086   0.000055  -0.000198
+   5 H      -2.474466   0.474281  -0.867565   -0.000228   0.000047  -0.000161
+   6 Cl      0.888274  -2.001363   1.072283   -0.000128   0.000222  -0.000285
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.37   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.37   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                    10
- neb: final energy  -595.64682363509269     
- neb: sum0=  0.26556111343155442                       180
+ neb: final energy  -595.64853155068727     
+ neb: sum0=  0.26686546982019016                       180
 
  neb: Initial Path Energy    
  neb: -----------------------
- neb:                     1  -595.76264714259776     
- neb:                     2  -595.74546429491602     
- neb:                     3  -595.70178483007828     
- neb:                     4  -595.65191999629394     
- neb:                     5  -595.61697685748697     
- neb:                     6  -595.60710545138795     
- neb:                     7  -595.61662578440621     
- neb:                     8  -595.63484141130130     
- neb:                     9  -595.64656763390781     
- neb:                    10  -595.64682363509269     
+ neb:                     1  -595.76451116536055     
+ neb:                     2  -595.74610885409277     
+ neb:                     3  -595.70249450312292     
+ neb:                     4  -595.65268314974026     
+ neb:                     5  -595.61741848572274     
+ neb:                     6  -595.60745949487284     
+ neb:                     7  -595.61763865671469     
+ neb:                     8  -595.63503480959196     
+ neb:                     9  -595.64837075140179     
+ neb:                    10  -595.64853155068727     
 
 
- XYZ FILE for bead_list:bead_list                                         
+ XYZ FILE for bead_list:bead                                              
  ------------------------------------------
                     6
- energy=  -595.76264714259776     
+energy=   -595.764511
 C          -0.129967    1.217025    0.011417
 F          -0.349175    2.621331   -0.010145
 H           0.429645    0.964579    0.895286
@@ -14476,71 +14189,71 @@ H           0.422060    0.933614   -0.867230
 H          -1.081276    0.715716    0.024032
 Cl          0.244232   -1.971061   -0.001723
                     6
- energy=  -595.74546429491602     
-C          -0.144936    1.134578   -0.032897
-F          -0.264058    2.666737    0.148211
-H           0.380298    1.004498    0.823682
-H           0.401726    0.880119   -0.919427
-H          -1.107170    0.664130   -0.030178
-Cl          0.269658   -1.868857    0.062246
+energy=   -595.746109
+C          -0.144954    1.134597   -0.032905
+F          -0.264039    2.666743    0.148219
+H           0.380287    1.004485    0.823671
+H           0.401719    0.880120   -0.919429
+H          -1.107159    0.664135   -0.030170
+Cl          0.269664   -1.868875    0.062251
                     6
- energy=  -595.70178483007828     
-C          -0.159904    1.052131   -0.077211
-F          -0.178941    2.712143    0.306567
-H           0.330952    1.044417    0.752078
-H           0.381393    0.826623   -0.971624
-H          -1.133065    0.612543   -0.084387
-Cl          0.295083   -1.766654    0.126215
+energy=   -595.702495
+C          -0.159941    1.052168   -0.077227
+F          -0.178902    2.712154    0.306582
+H           0.330929    1.044390    0.752055
+H           0.381378    0.826625   -0.971628
+H          -1.133041    0.612554   -0.084371
+Cl          0.295096   -1.766689    0.126225
                     6
- energy=  -595.65191999629394     
-C          -0.174220    0.966816   -0.121024
-F          -0.094375    2.759114    0.464330
-H           0.281281    1.086308    0.680357
-H           0.361431    0.773346   -1.023218
-H          -1.158619    0.561176   -0.137937
-Cl          0.320021   -1.665557    0.189129
+energy=   -595.652683
+C          -0.174228    0.966890   -0.121065
+F          -0.094350    2.759134    0.464357
+H           0.281249    1.086266    0.680318
+H           0.361415    0.773352   -1.023231
+H          -1.158600    0.561169   -0.137875
+Cl          0.320033   -1.665607    0.189133
                     6
- energy=  -595.61697685748697     
-C          -0.188318    0.880545   -0.164669
-F          -0.009994    2.806606    0.621895
-H           0.231500    1.128857    0.608598
-H           0.341593    0.720142   -1.074611
-H          -1.184060    0.509882   -0.191267
-Cl          0.344797   -1.564828    0.251692
+energy=   -595.617418
+C          -0.188281    0.880662   -0.164742
+F          -0.009993    2.806636    0.621935
+H           0.231461    1.128798    0.608540
+H           0.341577    0.720152   -1.074635
+H          -1.184050    0.509849   -0.191146
+Cl          0.344805   -1.564893    0.251686
                     6
- energy=  -595.60710545138795     
-C          -0.202446    0.795853   -0.208171
-F           0.074639    2.853556    0.779803
-H           0.181400    1.170882    0.536155
-H           0.321580    0.666654   -1.125987
-H          -1.209316    0.458355   -0.244730
-Cl          0.369661   -1.464097    0.314568
+energy=   -595.607459
+C          -0.202362    0.795666   -0.208104
+F           0.074583    2.853576    0.779685
+H           0.181387    1.170758    0.536130
+H           0.321567    0.666723   -1.125938
+H          -1.209300    0.458342   -0.244552
+Cl          0.369644   -1.463862    0.314417
                     6
- energy=  -595.61662578440621     
-C          -0.216604    0.712740   -0.251529
-F           0.159524    2.899964    0.938052
-H           0.130979    1.212383    0.463028
-H           0.301393    0.612884   -1.177345
-H          -1.234386    0.406594   -0.298327
-Cl          0.394612   -1.363361    0.377758
+energy=   -595.617639
+C          -0.216471    0.711902   -0.251151
+F           0.159377    2.899954    0.937607
+H           0.131025    1.212146    0.463088
+H           0.301387    0.613065   -1.177141
+H          -1.234350    0.406651   -0.298093
+Cl          0.394549   -1.362514    0.377327
                     6
- energy=  -595.63484141130130     
-C          -0.230873    0.629839   -0.294891
-F           0.244403    2.946481    1.096293
-H           0.080607    1.253384    0.389858
-H           0.281191    0.559098   -1.228660
-H          -1.259438    0.354796   -0.351922
-Cl          0.419628   -1.262395    0.440960
+energy=   -595.635035
+C          -0.230723    0.628662   -0.294346
+F           0.244212    2.946452    1.095678
+H           0.080687    1.253098    0.389967
+H           0.281191    0.559334   -1.228375
+H          -1.259391    0.354892   -0.351675
+Cl          0.419543   -1.261234    0.440389
                     6
- energy=  -595.64656763390781     
-C          -0.245477    0.547578   -0.338262
-F           0.329263    2.993324    1.254505
-H           0.030381    1.292883    0.316558
-H           0.260944    0.505267   -1.279848
-H          -1.284434    0.302887   -0.405509
-Cl          0.444841   -1.160735    0.504194
+energy=   -595.648371
+C          -0.245403    0.546989   -0.337990
+F           0.329168    2.993309    1.254197
+H           0.030421    1.292740    0.316612
+H           0.260944    0.505385   -1.279705
+H          -1.284411    0.302936   -0.405385
+Cl          0.444798   -1.160155    0.503908
                     6
- energy=  -595.64682363509269     
+energy=   -595.648532
 C          -0.260082    0.465317   -0.381633
 F           0.414123    3.040166    1.412717
 H          -0.019845    1.332382    0.243257
@@ -14548,31 +14261,57 @@ H           0.240698    0.451436   -1.331036
 H          -1.309431    0.250979   -0.459095
 Cl          0.470054   -1.059075    0.567428
 
- neb:Path Energy, Path Distance, |G_neb|:  -2863.3101177437920        4.8069662562475894       0.51532622039981080     
+ neb:Path Energy, Path Distance, |G_neb|:  -2863.3210665434308        4.8069777153858055       0.51659023395742798     
  neb: iteration #                    1
  neb: using fixed point
- neb: |<s|s>|,<g|s>=   5.1532622039981081E-002  0.26556111343155442     
+ neb: |<s|s>|,<g|s>=   5.1659023395742798E-002  0.26686546982019016     
  neb: taking fixed point step, running internal beads
  neb: running bead                     2
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.27608646    2.14873159   -0.06475503     2.000
+     2   -0.49781902    5.03591943    0.28118236     1.720
+     3    0.72034233    1.89598996    1.55893937     1.300
+     4    0.75880478    1.66289105   -1.73878112     1.300
+     5   -2.09321165    1.25467623   -0.05805444     1.300
+     6    0.51022655   -3.52995681    0.11904981     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     24,     0 )       0
+    3 (     13,     0 )       0
+    4 (     14,     0 )       0
+    5 (     14,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      111
+ molecular surface =    107.356 angstrom**2
+ molecular volume  =     66.249 angstrom**3
+ G(cav/disp)       =      1.397 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -14581,31 +14320,6 @@ Cl          0.470054   -1.059075    0.567428
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.27599959    2.14865024   -0.06471617     2.000
-     2   -0.49790630    5.03583372    0.28113690     1.720
-     3    0.72039904    1.89610823    1.55897926     1.300
-     4    0.75881303    1.66288792   -1.73878033     1.300
-     5   -2.09326104    1.25463661   -0.05808814     1.300
-     6    0.51021137   -3.52986528    0.11904943     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   180 )     180
-    2 (     25,   374 )     374
-    3 (      9,   130 )     130
-    4 (     10,   141 )     141
-    5 (     14,   133 )     133
-    6 (     28,   509 )     509
- number of -cosmo- surface points =      104
- molecular surface =     91.269 angstrom**2
- molecular volume  =     56.390 angstrom**3
- G(cav/disp)       =      1.316 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -14641,7 +14355,7 @@ Cl          0.470054   -1.059075    0.567428
 
 
 
- Forming initial guess at      32.0s
+ Forming initial guess at      39.0s
 
 
  Loading old vectors from job with title :
@@ -14649,7 +14363,7 @@ Cl          0.470054   -1.059075    0.567428
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at      32.0s
+ Starting SCF solution at      39.0s
 
 
 
@@ -14662,282 +14376,268 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 104
-rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 104
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.817D+04 #integrals = 1.667D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.7461370293  1.31D-02  3.19D-03     31.5
-                 2     -595.7461503791  2.03D-04  1.05D-04     31.6
-                 3     -595.7461509477  1.78D-05  8.87D-06     31.6
-                 4     -595.7461509582  1.13D-06  5.19D-07     31.7
-                 5     -595.7461509602  2.15D-07  7.26D-08     31.8
+                 1     -595.7467835422  1.31D-02  3.19D-03     39.0
+                 2     -595.7467959246  2.18D-04  1.15D-04     39.2
+                 3     -595.7467959336  2.25D-05  1.17D-05     39.4
+                 4     -595.7467959315  2.49D-06  1.33D-06     39.6
+                 5     -595.7467959269  3.00D-07  1.56D-07     39.7
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7461509602
- (electrostatic) solvation energy =       595.7461509602 (******** kcal/mol)
+                 sol phase energy =      -595.7467959269
+ (electrostatic) solvation energy =       595.7467959269 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.746150960214
-      One-electron energy =   -999.729370499157
-      Two-electron energy =    317.409970859785
- Nuclear repulsion energy =     80.075274830837
-             COSMO energy =      6.497973848321
+         Total SCF energy =   -595.746795926918
+      One-electron energy =   -999.824084263416
+      Two-electron energy =    317.409770003297
+ Nuclear repulsion energy =     80.074194624701
+             COSMO energy =      6.593323708501
 
-        Time for solution =      0.4s
+        Time for solution =      0.7s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9737
-    2  -26.0826
-    3  -11.2222
-    4  -10.3627
-    5   -7.8255
-    6   -7.8255
-    7   -7.8255
-    8   -1.4870
-    9   -0.9520
-   10   -0.9312
-   11   -0.6474
-   12   -0.6298
-   13   -0.5743
-   14   -0.5140
-   15   -0.5135
-   16   -0.3638
-   17   -0.3636
-   18   -0.3604
-   19    0.2844
-   20    0.3181
-   21    0.3642
-   22    0.3774
-   23    0.7363
-   24    0.8626
-   25    0.8676
-   26    0.8722
-   27    0.9375
-   28    0.9521
+    1 -103.9775
+    2  -26.0839
+    3  -11.2240
+    4  -10.3665
+    5   -7.8293
+    6   -7.8293
+    7   -7.8293
+    8   -1.4881
+    9   -0.9551
+   10   -0.9340
+   11   -0.6491
+   12   -0.6311
+   13   -0.5756
+   14   -0.5154
+   15   -0.5150
+   16   -0.3675
+   17   -0.3674
+   18   -0.3642
+   19    0.2826
+   20    0.3165
+   21    0.3626
+   22    0.3759
+   23    0.7329
+   24    0.8593
+   25    0.8643
+   26    0.8686
+   27    0.9357
+   28    0.9507
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.487035D+00
+ Vector    8  Occ=2.000000D+00  E=-1.488090D+00
               MO Center= -2.5D-01,  2.6D+00,  1.4D-01, r^2= 4.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.782175  2 F  s                 10     -0.246750  2 F  s          
-    11      0.235595  2 F  s          
+    15      0.782086  2 F  s                 10     -0.246739  2 F  s          
+    11      0.235632  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-9.519608D-01
-              MO Center=  8.3D-02, -4.5D-01,  3.5D-02, r^2= 3.2D+00
+ Vector    9  Occ=2.000000D+00  E=-9.550589D-01
+              MO Center=  1.0D-01, -5.8D-01,  3.7D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.401789  6 Cl s                 34      0.401770  6 Cl s          
-     6      0.392273  1 C  s                 26     -0.335314  6 Cl s          
-    15     -0.163573  2 F  s          
+    30      0.418160  6 Cl s                 34      0.419049  6 Cl s          
+     6      0.372597  1 C  s                 26     -0.349208  6 Cl s          
+    15     -0.155116  2 F  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.312242D-01
-              MO Center=  6.3D-02, -2.7D-01,  3.6D-02, r^2= 3.5D+00
+ Vector   10  Occ=2.000000D+00  E=-9.339691D-01
+              MO Center=  4.6D-02, -1.4D-01,  3.4D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.433864  1 C  s                 34     -0.397811  6 Cl s          
-    30     -0.381934  6 Cl s                 26      0.322492  6 Cl s          
-    15     -0.182318  2 F  s                  2      0.158826  1 C  s          
+     6      0.451013  1 C  s                 34     -0.379599  6 Cl s          
+    30     -0.363921  6 Cl s                 26      0.307396  6 Cl s          
+    15     -0.189104  2 F  s                  2      0.165083  1 C  s          
+     1     -0.155710  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.473726D-01
+ Vector   11  Occ=2.000000D+00  E=-6.491126D-01
               MO Center= -1.6D-01,  1.6D+00,  7.5D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.271934  1 C  pz                18      0.268027  2 F  pz         
-    14      0.247817  2 F  pz                 9      0.224332  1 C  pz         
-    19      0.184425  3 H  s                 16      0.176492  2 F  px         
-    12      0.162487  2 F  px                 3      0.153559  1 C  px         
+     5      0.271841  1 C  pz                18      0.265720  2 F  pz         
+    14      0.245814  2 F  pz                 9      0.223687  1 C  pz         
+    19      0.185316  3 H  s                 16      0.176783  2 F  px         
+    12      0.162844  2 F  px                 3      0.155081  1 C  px         
 
- Vector   12  Occ=2.000000D+00  E=-6.298149D-01
-              MO Center= -2.4D-01,  1.7D+00, -4.8D-02, r^2= 1.5D+00
+ Vector   12  Occ=2.000000D+00  E=-6.310998D-01
+              MO Center= -2.4D-01,  1.7D+00, -5.0D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.313172  2 F  px                12      0.288607  2 F  px         
-     3      0.253349  1 C  px                 7      0.243289  1 C  px         
-    18     -0.186798  2 F  pz                14     -0.172104  2 F  pz         
-    21      0.155864  4 H  s                 23     -0.154048  5 H  s          
-     5     -0.150895  1 C  pz         
+    16      0.310821  2 F  px                12      0.286702  2 F  px         
+     3      0.253469  1 C  px                 7      0.242614  1 C  px         
+    18     -0.187435  2 F  pz                14     -0.172868  2 F  pz         
+    21      0.156917  4 H  s                 23     -0.154350  5 H  s          
+     5     -0.152691  1 C  pz         
 
- Vector   13  Occ=2.000000D+00  E=-5.743435D-01
+ Vector   13  Occ=2.000000D+00  E=-5.756282D-01
               MO Center= -2.2D-01,  2.2D+00,  1.1D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.463364  2 F  py                13      0.388931  2 F  py         
-     4     -0.240848  1 C  py                18      0.203044  2 F  pz         
-    14      0.175483  2 F  pz                 8     -0.174230  1 C  py         
+    17      0.463057  2 F  py                13      0.388890  2 F  py         
+     4     -0.241078  1 C  py                18      0.202223  2 F  pz         
+     8     -0.175012  1 C  py                14      0.174859  2 F  pz         
 
- Vector   14  Occ=2.000000D+00  E=-5.140371D-01
-              MO Center= -2.9D-01,  1.9D+00, -1.9D-02, r^2= 1.6D+00
+ Vector   14  Occ=2.000000D+00  E=-5.153804D-01
+              MO Center= -3.1D-01,  1.9D+00,  3.4D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.456262  2 F  px                12      0.388367  2 F  px         
-     3     -0.253432  1 C  px                24      0.202368  5 H  s          
-    23      0.189072  5 H  s                 22     -0.171832  4 H  s          
-    18     -0.168301  2 F  pz                21     -0.160125  4 H  s          
+    16      0.488793  2 F  px                12      0.416369  2 F  px         
+     3     -0.268156  1 C  px                24      0.209379  5 H  s          
+    23      0.194595  5 H  s          
 
- Vector   15  Occ=2.000000D+00  E=-5.134868D-01
-              MO Center= -1.2D-01,  2.0D+00,  1.6D-01, r^2= 1.4D+00
+ Vector   15  Occ=2.000000D+00  E=-5.149884D-01
+              MO Center= -1.0D-01,  2.0D+00,  1.1D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.444375  2 F  pz                14      0.379181  2 F  pz         
-     5     -0.250718  1 C  pz                19     -0.204165  3 H  s          
-    16      0.185349  2 F  px                20     -0.164873  3 H  s          
-    17     -0.159165  2 F  py                12      0.157985  2 F  px         
+    18      0.473226  2 F  pz                14      0.403847  2 F  pz         
+     5     -0.265009  1 C  pz                19     -0.188644  3 H  s          
+    17     -0.162731  2 F  py                22      0.159408  4 H  s          
+    20     -0.152762  3 H  s          
 
- Vector   16  Occ=2.000000D+00  E=-3.637718D-01
+ Vector   16  Occ=2.000000D+00  E=-3.675463D-01
               MO Center=  2.7D-01, -1.9D+00,  6.3D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.580835  6 Cl pz                33      0.550376  6 Cl pz         
-    29     -0.263387  6 Cl pz         
+    37      0.561672  6 Cl pz                33      0.532465  6 Cl pz         
+    29     -0.254791  6 Cl pz                35      0.152083  6 Cl px         
 
- Vector   17  Occ=2.000000D+00  E=-3.635559D-01
-              MO Center=  2.7D-01, -1.9D+00,  6.3D-02, r^2= 1.3D+00
+ Vector   17  Occ=2.000000D+00  E=-3.673813D-01
+              MO Center=  2.7D-01, -1.9D+00,  6.2D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.578099  6 Cl px                31      0.548240  6 Cl px         
-    27     -0.262316  6 Cl px         
+    35      0.561117  6 Cl px                31      0.532218  6 Cl px         
+    27     -0.254642  6 Cl px                37     -0.151303  6 Cl pz         
 
- Vector   18  Occ=2.000000D+00  E=-3.603691D-01
+ Vector   18  Occ=2.000000D+00  E=-3.642462D-01
               MO Center=  2.6D-01, -1.8D+00,  6.4D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.575113  6 Cl py                32      0.551023  6 Cl py         
-    28     -0.263025  6 Cl py         
+    36      0.577035  6 Cl py                32      0.552878  6 Cl py         
+    28     -0.263910  6 Cl py         
 
- Vector   19  Occ=0.000000D+00  E= 2.844287D-01
-              MO Center= -1.3D-01,  1.4D+00,  5.2D-02, r^2= 1.9D+00
+ Vector   19  Occ=0.000000D+00  E= 2.825985D-01
+              MO Center= -1.3D-01,  1.4D+00,  5.1D-02, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.921783  1 C  py                20      0.804541  3 H  s          
-     6     -0.650377  1 C  s                 15     -0.464500  2 F  s          
-    17      0.423335  2 F  py                 4      0.349704  1 C  py         
-    24      0.318054  5 H  s                 22      0.301300  4 H  s          
-     7     -0.269856  1 C  px                 9     -0.246297  1 C  pz         
+     8      0.921788  1 C  py                20      0.801617  3 H  s          
+     6     -0.642771  1 C  s                 15     -0.465197  2 F  s          
+    17      0.424553  2 F  py                 4      0.349345  1 C  py         
+    24      0.316484  5 H  s                 22      0.294480  4 H  s          
+     7     -0.267801  1 C  px                 9     -0.248158  1 C  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.181248D-01
-              MO Center= -2.5D-01,  7.9D-01, -3.4D-01, r^2= 3.0D+00
+ Vector   20  Occ=0.000000D+00  E= 3.165008D-01
+              MO Center= -2.6D-01,  7.9D-01, -3.4D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.185994  1 C  s                 22     -1.248120  4 H  s          
-    24     -1.203707  5 H  s                 20     -0.590216  3 H  s          
-     9     -0.309737  1 C  pz                17      0.225977  2 F  py         
-     8     -0.180356  1 C  py                30      0.179757  6 Cl s          
-    15     -0.178047  2 F  s                  1     -0.173841  1 C  s          
+     6      2.189097  1 C  s                 22     -1.236179  4 H  s          
+    24     -1.213538  5 H  s                 20     -0.598182  3 H  s          
+     9     -0.300173  1 C  pz                17      0.225090  2 F  py         
+     8     -0.183698  1 C  py                30      0.182091  6 Cl s          
+    15     -0.176906  2 F  s                  1     -0.173934  1 C  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.641646D-01
-              MO Center= -3.6D-01,  7.7D-01, -4.4D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.626417D-01
+              MO Center= -3.5D-01,  7.7D-01, -4.4D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.529976  5 H  s                 22      1.492308  4 H  s          
-     7     -1.206798  1 C  px                 9      0.700459  1 C  pz         
-     3     -0.272078  1 C  px                 8     -0.169440  1 C  py         
-     5      0.157961  1 C  pz         
+    24     -1.526212  5 H  s                 22      1.495443  4 H  s          
+     7     -1.211512  1 C  px                 9      0.691085  1 C  pz         
+     3     -0.273239  1 C  px                 8     -0.169847  1 C  py         
+     5      0.156673  1 C  pz         
 
- Vector   22  Occ=0.000000D+00  E= 3.774365D-01
-              MO Center=  2.8D-01,  9.7D-01,  6.4D-01, r^2= 2.4D+00
+ Vector   22  Occ=0.000000D+00  E= 3.758779D-01
+              MO Center=  2.8D-01,  9.7D-01,  6.3D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.057670  3 H  s                  9     -1.258338  1 C  pz         
-     7     -0.687807  1 C  px                22     -0.669198  4 H  s          
-    24     -0.668154  5 H  s                  6     -0.650255  1 C  s          
-     8     -0.374464  1 C  py                 5     -0.239608  1 C  pz         
-    15      0.220760  2 F  s                 17     -0.198449  2 F  py         
+    20      2.054960  3 H  s                  9     -1.264028  1 C  pz         
+    22     -0.684836  4 H  s                  7     -0.677585  1 C  px         
+    24     -0.658318  5 H  s                  6     -0.643849  1 C  s          
+     8     -0.373056  1 C  py                 5     -0.241805  1 C  pz         
+    15      0.220076  2 F  s                 17     -0.197996  2 F  py         
 
- Vector   23  Occ=0.000000D+00  E= 7.363178D-01
-              MO Center=  2.5D-01, -1.7D+00,  5.6D-02, r^2= 2.8D+00
+ Vector   23  Occ=0.000000D+00  E= 7.329165D-01
+              MO Center=  2.4D-01, -1.7D+00,  5.6D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.740654  6 Cl s                 34     -1.597325  6 Cl s          
-    26     -0.417536  6 Cl s                  6     -0.377541  1 C  s          
-     4     -0.281167  1 C  py                 8      0.203908  1 C  py         
-    20      0.157388  3 H  s          
+    30      1.740593  6 Cl s                 34     -1.597490  6 Cl s          
+    26     -0.417462  6 Cl s                  6     -0.382957  1 C  s          
+     4     -0.282739  1 C  py                 8      0.203755  1 C  py         
+    20      0.159278  3 H  s          
 
- Vector   24  Occ=0.000000D+00  E= 8.626318D-01
-              MO Center=  1.5D-01, -1.3D+00,  3.2D-03, r^2= 3.4D+00
+ Vector   24  Occ=0.000000D+00  E= 8.592799D-01
+              MO Center=  1.5D-01, -1.3D+00,  6.5D-03, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.044940  6 Cl pz                37     -0.961480  6 Cl pz         
-     9     -0.691324  1 C  pz                31      0.353426  6 Cl px         
-    35     -0.325433  6 Cl px                29     -0.304075  6 Cl pz         
-    19      0.298377  3 H  s                  7     -0.277456  1 C  px         
-    20      0.258140  3 H  s                  5      0.242377  1 C  pz         
+    33      1.050574  6 Cl pz                37     -0.967094  6 Cl pz         
+     9     -0.680088  1 C  pz                31      0.358967  6 Cl px         
+    35     -0.330622  6 Cl px                29     -0.305677  6 Cl pz         
+    19      0.292750  3 H  s                  7     -0.272890  1 C  px         
+    20      0.255852  3 H  s                  5      0.235708  1 C  pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.676493D-01
-              MO Center=  2.2D-01, -1.4D+00,  6.7D-02, r^2= 3.0D+00
+ Vector   25  Occ=0.000000D+00  E= 8.642650D-01
+              MO Center=  2.3D-01, -1.5D+00,  6.5D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.036971  6 Cl px                35     -0.959321  6 Cl px         
-     7     -0.541484  1 C  px                33     -0.409623  6 Cl pz         
-    37      0.378342  6 Cl pz                32      0.305548  6 Cl py         
-    27     -0.301319  6 Cl px                36     -0.275808  6 Cl py         
-    21      0.222052  4 H  s                 23     -0.221645  5 H  s          
+    31      1.055642  6 Cl px                35     -0.976751  6 Cl px         
+     7     -0.533710  1 C  px                33     -0.407872  6 Cl pz         
+    37      0.376944  6 Cl pz                27     -0.306726  6 Cl px         
+    32      0.259035  6 Cl py                36     -0.234714  6 Cl py         
+    23     -0.226057  5 H  s                 21      0.213212  4 H  s          
 
- Vector   26  Occ=0.000000D+00  E= 8.721809D-01
-              MO Center=  1.9D-01, -1.2D+00,  4.3D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 8.686132D-01
+              MO Center=  1.9D-01, -1.2D+00,  4.4D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.006113  6 Cl py                36     -0.891486  6 Cl py         
-     4     -0.467429  1 C  py                 8      0.408671  1 C  py         
-    31     -0.348770  6 Cl px                35      0.317863  6 Cl px         
-     6     -0.312832  1 C  s                 28     -0.294951  6 Cl py         
-    23      0.193001  5 H  s                 34      0.180628  6 Cl s          
+    32      1.023142  6 Cl py                36     -0.907774  6 Cl py         
+     4     -0.466483  1 C  py                 8      0.401652  1 C  py         
+     6     -0.317759  1 C  s                 28     -0.299859  6 Cl py         
+    31     -0.296094  6 Cl px                35      0.269140  6 Cl px         
+    34      0.191924  6 Cl s                 23      0.180775  5 H  s          
 
- Vector   27  Occ=0.000000D+00  E= 9.375283D-01
-              MO Center= -1.4D-01,  5.7D-01, -1.6D-01, r^2= 3.5D+00
+ Vector   27  Occ=0.000000D+00  E= 9.356644D-01
+              MO Center= -1.4D-01,  6.0D-01, -1.6D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.154892  1 C  pz                 7      0.723906  1 C  px         
-     5     -0.584253  1 C  pz                19     -0.484624  3 H  s          
-    33      0.476482  6 Cl pz                37     -0.470295  6 Cl pz         
-     3     -0.380456  1 C  px                31      0.280701  6 Cl px         
-    35     -0.277438  6 Cl px                23      0.269851  5 H  s          
+     9      1.159104  1 C  pz                 7      0.730690  1 C  px         
+     5     -0.585023  1 C  pz                19     -0.488113  3 H  s          
+    33      0.466831  6 Cl pz                37     -0.461454  6 Cl pz         
+     3     -0.383288  1 C  px                31      0.276381  6 Cl px         
+    23      0.272371  5 H  s                 35     -0.273596  6 Cl px         
 
- Vector   28  Occ=0.000000D+00  E= 9.520943D-01
-              MO Center= -5.5D-02,  8.2D-01,  8.5D-02, r^2= 3.0D+00
+ Vector   28  Occ=0.000000D+00  E= 9.506592D-01
+              MO Center= -5.7D-02,  8.4D-01,  8.5D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.119697  1 C  px                 9     -0.719828  1 C  pz         
-     3     -0.606553  1 C  px                21     -0.472037  4 H  s          
-    23      0.449039  5 H  s                  5      0.387549  1 C  pz         
-    31      0.374768  6 Cl px                35     -0.376073  6 Cl px         
-    33     -0.250275  6 Cl pz                37      0.250591  6 Cl pz         
+     7      1.121534  1 C  px                 9     -0.725398  1 C  pz         
+     3     -0.606383  1 C  px                21     -0.474743  4 H  s          
+    23      0.450144  5 H  s                  5      0.389878  1 C  pz         
+    35     -0.368084  6 Cl px                31      0.366092  6 Cl px         
+    33     -0.246432  6 Cl pz                37      0.247182  6 Cl pz         
 
 
  center of mass
  --------------
- x =   0.06451930 y =   0.04163684 z =   0.12302854
+ x =   0.06453568 y =   0.04162710 z =   0.12303439
 
  moments of inertia (a.u.)
  ------------------
-         987.282768625790         117.914339802261           0.943974092255
-         117.914339802261          26.462194409991         -10.171861340747
-           0.943974092255         -10.171861340747        1000.738837250754
+         987.326000056385         117.913045844629           0.944014904904
+         117.913045844629          26.461534371470         -10.175011613898
+           0.944014904904         -10.175011613898        1000.780761858655
 
   Mulliken analysis of the total density
   --------------------------------------
@@ -14945,10 +14645,10 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
     1 C    6     6.25   1.99  0.39  1.53  1.05  1.29
-    2 F    9     9.47   1.98  0.44  2.44  1.55  3.05
+    2 F    9     9.46   1.98  0.44  2.44  1.55  3.05
     3 H    1     0.75   0.52  0.23
     4 H    1     0.77   0.49  0.29
-    5 H    1     0.77   0.49  0.28
+    5 H    1     0.77   0.49  0.29
     6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.14
 
        Multipole analysis of the density wrt the origin
@@ -14958,19 +14658,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.389185      0.000000      1.922390
-     1   0 1 0      2.129373      0.000000      3.020328
-     1   0 0 1     -0.261100      0.000000      3.927886
+     1   1 0 0     -0.388749      0.000000      1.922897
+     1   0 1 0      2.133480      0.000000      3.019956
+     1   0 0 1     -0.263184      0.000000      3.928062
 
-     2   2 0 0    -20.345436      0.000000     12.590131
-     2   1 1 0      2.820912      0.000000    -56.739642
-     2   1 0 1      0.012698      0.000000     -0.194791
-     2   0 2 0    -42.244356      0.000000    475.690445
-     2   0 1 1     -0.116509      0.000000      4.755347
-     2   0 0 2    -20.001896      0.000000      6.434555
-
-
- Parallel integral file used       4 records with       0 large values
+     2   2 0 0    -20.344773      0.000000     12.589598
+     2   1 1 0      2.808860      0.000000    -56.739254
+     2   1 0 1      0.009709      0.000000     -0.194818
+     2   0 2 0    -42.185188      0.000000    475.710959
+     2   0 1 1     -0.120784      0.000000      4.756657
+     2   0 0 2    -20.001175      0.000000      6.434692
 
                               NWChem Gradients Module
                               -----------------------
@@ -14987,42 +14684,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.276000   2.148650  -0.064716    0.015480  -0.062438   0.012085
-   2 F      -0.497906   5.035834   0.281137    0.008492   0.044775   0.025199
-   3 H       0.720399   1.896108   1.558979   -0.026467   0.029770  -0.037230
-   4 H       0.758813   1.662888  -1.738780   -0.000935  -0.009357   0.001266
-   5 H      -2.093261   1.254637  -0.058088    0.004044  -0.008102  -0.001478
-   6 Cl      0.510211  -3.529865   0.119049   -0.000614   0.005352   0.000158
+   1 C      -0.276086   2.148732  -0.064755    0.015953  -0.062844   0.012343
+   2 F      -0.497819   5.035919   0.281182    0.007910   0.044006   0.024751
+   3 H       0.720342   1.895990   1.558939   -0.026067   0.030655  -0.036975
+   4 H       0.758805   1.662891  -1.738781   -0.000959  -0.009324   0.001284
+   5 H      -2.093212   1.254676  -0.058054    0.003829  -0.008337  -0.001604
+   6 Cl      0.510227  -3.529957   0.119050   -0.000666   0.005844   0.000200
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
+                 |  CPU   |       0.00   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
+                 |  WALL  |       0.00   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     2
- neb: final energy  -595.74615096021409     
+ neb: final energy  -595.74679592691791     
  neb: running bead                     3
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.30668507    1.99263945   -0.15252833     2.000
+     2   -0.33678514    5.12157624    0.58063134     1.720
+     3    0.62950370    1.97101843    1.42773146     1.300
+     4    0.72032272    1.56184872   -1.83802138     1.300
+     5   -2.14268267    1.15720100   -0.16083839     1.300
+     6    0.55858298   -3.33603242    0.24060626     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     17,     0 )       0
+    2 (     23,     0 )       0
+    3 (     12,     0 )       0
+    4 (     14,     0 )       0
+    5 (     14,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      108
+ molecular surface =    108.205 angstrom**2
+ molecular volume  =     66.849 angstrom**3
+ G(cav/disp)       =      1.401 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -15031,31 +14754,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.30654604    1.99253447   -0.15251903     2.000
-     2   -0.33692009    5.12151986    0.58058598     1.720
-     3    0.62956446    1.97105543    1.42778553     1.300
-     4    0.72035645    1.56185710   -1.83800284     1.300
-     5   -2.14275289    1.15716747   -0.16086562     1.300
-     6    0.55855463   -3.33588289    0.24059693     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   176 )     176
-    2 (     24,   388 )     388
-    3 (      8,   111 )     111
-    4 (     10,   141 )     141
-    5 (     14,   135 )     135
-    6 (     28,   501 )     501
- number of -cosmo- surface points =      103
- molecular surface =     90.543 angstrom**2
- molecular volume  =     55.951 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -15091,7 +14789,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at      32.9s
+ Forming initial guess at      39.9s
 
 
  Loading old vectors from job with title :
@@ -15099,7 +14797,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at      32.9s
+ Starting SCF solution at      39.9s
 
 
 
@@ -15112,292 +14810,276 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 104 long, buffer is 103
-rtdb_seq_get: "cosmo:qrawe" is 104 long, buffer is 103
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.889D+04 #integrals = 1.688D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.7035067009  1.92D-02  5.40D-03     32.4
-                 2     -595.7035378938  3.13D-04  1.96D-04     32.4
-                 3     -595.7035381639  3.07D-05  1.65D-05     32.5
-                 4     -595.7035381159  1.91D-06  1.07D-06     32.6
-                 5     -595.7035381945  3.96D-07  1.76D-07     32.6
+                 1     -595.7042183842  1.92D-02  5.46D-03     40.0
+                 2     -595.7042479376  3.28D-04  2.01D-04     40.1
+                 3     -595.7042479596  3.59D-05  2.01D-05     40.4
+                 4     -595.7042479627  4.56D-06  2.65D-06     40.5
+                 5     -595.7042479591  6.39D-07  3.61D-07     40.7
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7035381945
- (electrostatic) solvation energy =       595.7035381945 (******** kcal/mol)
+                 sol phase energy =      -595.7042479591
+ (electrostatic) solvation energy =       595.7042479591 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.703538194520
-      One-electron energy =   -999.801709324599
-      Two-electron energy =    317.582971232988
- Nuclear repulsion energy =     80.005596258405
-             COSMO energy =      6.509603638686
+         Total SCF energy =   -595.704247959123
+      One-electron energy =   -999.878033534008
+      Two-electron energy =    317.582809784500
+ Nuclear repulsion energy =     80.004272820568
+             COSMO energy =      6.586702969817
 
-        Time for solution =      0.4s
+        Time for solution =      0.8s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9764
-    2  -26.0466
-    3  -11.2290
-    4  -10.3653
-    5   -7.8282
-    6   -7.8280
-    7   -7.8280
-    8   -1.4370
-    9   -0.9627
-   10   -0.9334
-   11   -0.6496
-   12   -0.6109
-   13   -0.5248
-   14   -0.5099
-   15   -0.4955
-   16   -0.3659
-   17   -0.3656
-   18   -0.3609
-   19    0.2203
-   20    0.3123
-   21    0.3601
-   22    0.3827
-   23    0.7372
-   24    0.8525
-   25    0.8620
-   26    0.8926
-   27    0.9297
-   28    0.9460
+    1 -103.9796
+    2  -26.0476
+    3  -11.2301
+    4  -10.3686
+    5   -7.8315
+    6   -7.8313
+    7   -7.8313
+    8   -1.4378
+    9   -0.9649
+   10   -0.9358
+   11   -0.6507
+   12   -0.6118
+   13   -0.5257
+   14   -0.5107
+   15   -0.4965
+   16   -0.3692
+   17   -0.3690
+   18   -0.3641
+   19    0.2190
+   20    0.3114
+   21    0.3593
+   22    0.3816
+   23    0.7343
+   24    0.8499
+   25    0.8590
+   26    0.8896
+   27    0.9281
+   28    0.9449
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.436974D+00
+ Vector    8  Occ=2.000000D+00  E=-1.437754D+00
               MO Center= -1.8D-01,  2.6D+00,  2.9D-01, r^2= 4.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.793092  2 F  s                 10     -0.249148  2 F  s          
-    11      0.237785  2 F  s          
+    15      0.793079  2 F  s                 10     -0.249152  2 F  s          
+    11      0.237823  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-9.626901D-01
-              MO Center=  4.1D-02, -8.3D-02,  3.6D-02, r^2= 2.8D+00
+ Vector    9  Occ=2.000000D+00  E=-9.648763D-01
+              MO Center=  5.6D-02, -1.8D-01,  4.2D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.444640  1 C  s                 30      0.350356  6 Cl s          
-    34      0.342716  6 Cl s                 26     -0.290681  6 Cl s          
-     2      0.171001  1 C  s                  1     -0.158197  1 C  s          
-    15     -0.153301  2 F  s          
+     6      0.430479  1 C  s                 30      0.365471  6 Cl s          
+    34      0.358823  6 Cl s                 26     -0.303548  6 Cl s          
+     2      0.165611  1 C  s                  1     -0.153226  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.333943D-01
-              MO Center=  1.3D-01, -6.3D-01,  7.4D-02, r^2= 3.0D+00
+ Vector   10  Occ=2.000000D+00  E=-9.357851D-01
+              MO Center=  1.1D-01, -5.3D-01,  6.9D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.449860  6 Cl s                 30      0.429721  6 Cl s          
-     6     -0.384024  1 C  s                 26     -0.363300  6 Cl s          
+    34     -0.437208  6 Cl s                 30     -0.416880  6 Cl s          
+     6      0.400091  1 C  s                 26      0.352615  6 Cl s          
+     2      0.150695  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.496025D-01
-              MO Center= -1.3D-01,  1.3D+00,  4.4D-02, r^2= 1.5D+00
+ Vector   11  Occ=2.000000D+00  E=-6.507058D-01
+              MO Center= -1.3D-01,  1.3D+00,  4.5D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.316537  1 C  pz                 9      0.226114  1 C  pz         
-    19      0.225731  3 H  s                  3      0.179088  1 C  px         
-    17     -0.155449  2 F  py         
+     5      0.316286  1 C  pz                 9      0.225610  1 C  pz         
+    19      0.225943  3 H  s                  3      0.179619  1 C  px         
+    17     -0.155035  2 F  py         
 
- Vector   12  Occ=2.000000D+00  E=-6.109205D-01
+ Vector   12  Occ=2.000000D+00  E=-6.118203D-01
               MO Center= -2.3D-01,  1.3D+00, -1.5D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.304216  1 C  px                 7      0.262797  1 C  px         
-    16      0.210110  2 F  px                21      0.198279  4 H  s          
-    23     -0.195135  5 H  s                 12      0.193042  2 F  px         
-     5     -0.182029  1 C  pz                 9     -0.157174  1 C  pz         
+     3      0.304156  1 C  px                 7      0.262216  1 C  px         
+    16      0.209047  2 F  px                21      0.198681  4 H  s          
+    23     -0.195293  5 H  s                 12      0.192213  2 F  px         
+     5     -0.182818  1 C  pz                 9     -0.157401  1 C  pz         
 
- Vector   13  Occ=2.000000D+00  E=-5.248140D-01
+ Vector   13  Occ=2.000000D+00  E=-5.257450D-01
               MO Center= -1.7D-01,  2.4D+00,  2.5D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.438876  2 F  pz                14      0.375797  2 F  pz         
-    17      0.252836  2 F  py                16      0.217079  2 F  px         
-    13      0.211627  2 F  py                12      0.186575  2 F  px         
-     8     -0.169016  1 C  py                 4     -0.165866  1 C  py         
+    18      0.438091  2 F  pz                14      0.375165  2 F  pz         
+    17      0.252701  2 F  py                16      0.217986  2 F  px         
+    13      0.211595  2 F  py                12      0.187390  2 F  px         
+     8     -0.169396  1 C  py                 4     -0.166029  1 C  py         
 
- Vector   14  Occ=2.000000D+00  E=-5.099170D-01
+ Vector   14  Occ=2.000000D+00  E=-5.106977D-01
               MO Center= -2.0D-01,  2.3D+00,  1.7D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.483832  2 F  px                12      0.414089  2 F  px         
-    18     -0.278094  2 F  pz                14     -0.237952  2 F  pz         
-     3     -0.167060  1 C  px                22     -0.152424  4 H  s          
-    24      0.151952  5 H  s          
+    16      0.484133  2 F  px                12      0.414549  2 F  px         
+    18     -0.278438  2 F  pz                14     -0.238375  2 F  pz         
+     3     -0.166711  1 C  px                22     -0.152022  4 H  s          
+    24      0.151951  5 H  s          
 
- Vector   15  Occ=2.000000D+00  E=-4.954796D-01
+ Vector   15  Occ=2.000000D+00  E=-4.965131D-01
               MO Center= -1.2D-01,  2.2D+00,  2.7D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.420453  2 F  py                13      0.351369  2 F  py         
-    18     -0.252516  2 F  pz                14     -0.217351  2 F  pz         
-    16     -0.205415  2 F  px                 5      0.178141  1 C  pz         
-    12     -0.175368  2 F  px                19      0.167649  3 H  s          
+    17      0.420164  2 F  py                13      0.351220  2 F  py         
+    18     -0.253505  2 F  pz                14     -0.218194  2 F  pz         
+    16     -0.204461  2 F  px                 5      0.177922  1 C  pz         
+    12     -0.174512  2 F  px                19      0.167253  3 H  s          
 
- Vector   16  Occ=2.000000D+00  E=-3.659433D-01
+ Vector   16  Occ=2.000000D+00  E=-3.692069D-01
               MO Center=  2.9D-01, -1.8D+00,  1.3D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.540437  6 Cl pz                33      0.513554  6 Cl pz         
-    29     -0.245611  6 Cl pz                35      0.214403  6 Cl px         
-    31      0.203745  6 Cl px         
+    37      0.581178  6 Cl pz                33      0.552417  6 Cl pz         
+    29     -0.264181  6 Cl pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.656257D-01
+ Vector   17  Occ=2.000000D+00  E=-3.690041D-01
               MO Center=  2.9D-01, -1.8D+00,  1.3D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.537571  6 Cl px                31      0.511300  6 Cl px         
-    27     -0.244476  6 Cl px                37     -0.213531  6 Cl pz         
-    33     -0.203074  6 Cl pz         
+    35      0.578744  6 Cl px                31      0.550401  6 Cl px         
+    27     -0.263181  6 Cl px         
 
- Vector   18  Occ=2.000000D+00  E=-3.609134D-01
+ Vector   18  Occ=2.000000D+00  E=-3.641407D-01
               MO Center=  2.8D-01, -1.6D+00,  1.3D-01, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.573371  6 Cl py                32      0.545277  6 Cl py         
-    28     -0.260527  6 Cl py         
+    36      0.573332  6 Cl py                32      0.545304  6 Cl py         
+    28     -0.260528  6 Cl py         
 
- Vector   19  Occ=0.000000D+00  E= 2.202510D-01
+ Vector   19  Occ=0.000000D+00  E= 2.190427D-01
               MO Center= -1.9D-01,  1.4D+00, -4.3D-02, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.705168  1 C  py                17      0.422604  2 F  py         
-     4      0.394037  1 C  py                15     -0.353572  2 F  s          
-    20      0.306497  3 H  s                 13      0.261357  2 F  py         
-     7     -0.217730  1 C  px                 9     -0.212469  1 C  pz         
+     8      0.705446  1 C  py                17      0.422919  2 F  py         
+     4      0.393535  1 C  py                15     -0.353569  2 F  s          
+    20      0.306829  3 H  s                 13      0.261563  2 F  py         
+     7     -0.216892  1 C  px                 9     -0.212891  1 C  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.122984D-01
-              MO Center= -2.6D-01,  7.3D-01, -3.6D-01, r^2= 3.1D+00
+ Vector   20  Occ=0.000000D+00  E= 3.113832D-01
+              MO Center= -2.6D-01,  7.3D-01, -3.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.274313  1 C  s                 22     -1.288904  4 H  s          
-    24     -1.263520  5 H  s                 20     -0.779311  3 H  s          
-     8     -0.448583  1 C  py                 9     -0.241034  1 C  pz         
-     1     -0.158429  1 C  s          
+     6      2.275663  1 C  s                 22     -1.282257  4 H  s          
+    24     -1.267166  5 H  s                 20     -0.783472  3 H  s          
+     8     -0.448328  1 C  py                 9     -0.235942  1 C  pz         
+     1     -0.158506  1 C  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.601045D-01
-              MO Center= -3.7D-01,  7.2D-01, -5.0D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.592553D-01
+              MO Center= -3.7D-01,  7.2D-01, -5.1D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.525400  5 H  s                 22      1.512836  4 H  s          
-     7     -1.199050  1 C  px                 9      0.717499  1 C  pz         
-     3     -0.267870  1 C  px                 8     -0.166727  1 C  py         
-     5      0.159420  1 C  pz         
+    24     -1.523043  5 H  s                 22      1.514760  4 H  s          
+     7     -1.200713  1 C  px                 9      0.713844  1 C  pz         
+     3     -0.268464  1 C  px                 8     -0.165968  1 C  py         
+     5      0.159268  1 C  pz         
 
- Vector   22  Occ=0.000000D+00  E= 3.826589D-01
-              MO Center=  2.8D-01,  9.9D-01,  6.7D-01, r^2= 2.4D+00
+ Vector   22  Occ=0.000000D+00  E= 3.815808D-01
+              MO Center=  2.8D-01,  9.9D-01,  6.6D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.336213  3 H  s                  9     -1.362118  1 C  pz         
-     6     -0.814100  1 C  s                  7     -0.773297  1 C  px         
-    24     -0.688784  5 H  s                 22     -0.648515  4 H  s          
-     8     -0.344281  1 C  py                 5     -0.221773  1 C  pz         
+    20      2.334171  3 H  s                  9     -1.363652  1 C  pz         
+     6     -0.809374  1 C  s                  7     -0.769872  1 C  px         
+    24     -0.686937  5 H  s                 22     -0.654878  4 H  s          
+     8     -0.344451  1 C  py                 5     -0.222793  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.371610D-01
+ Vector   23  Occ=0.000000D+00  E= 7.342565D-01
               MO Center=  2.9D-01, -1.7D+00,  1.3D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.750014  6 Cl s                 34     -1.602029  6 Cl s          
-    26     -0.420440  6 Cl s                  6     -0.364636  1 C  s          
-     4     -0.240465  1 C  py                36      0.180168  6 Cl py         
-    32     -0.177400  6 Cl py                 8      0.165333  1 C  py         
-    20      0.150941  3 H  s          
+    30      1.750871  6 Cl s                 34     -1.603086  6 Cl s          
+    26     -0.420576  6 Cl s                  6     -0.368289  1 C  s          
+     4     -0.240986  1 C  py                36      0.174892  6 Cl py         
+    32     -0.171471  6 Cl py                 8      0.164299  1 C  py         
+    20      0.153280  3 H  s          
 
- Vector   24  Occ=0.000000D+00  E= 8.524533D-01
-              MO Center=  8.4D-02, -8.5D-01, -2.3D-02, r^2= 3.6D+00
+ Vector   24  Occ=0.000000D+00  E= 8.499254D-01
+              MO Center=  9.0D-02, -8.8D-01, -1.8D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.927976  6 Cl pz                 9      0.894465  1 C  pz         
-    37      0.843265  6 Cl pz                 7      0.417566  1 C  px         
-    31     -0.368628  6 Cl px                20     -0.366498  3 H  s          
-    19     -0.358931  3 H  s                 35      0.335461  6 Cl px         
-     5     -0.326033  1 C  pz                29      0.270872  6 Cl pz         
+    33     -0.940946  6 Cl pz                 9      0.882669  1 C  pz         
+    37      0.855864  6 Cl pz                 7      0.404200  1 C  px         
+    20     -0.364585  3 H  s                 31     -0.359798  6 Cl px         
+    19     -0.353296  3 H  s                 35      0.327694  6 Cl px         
+     5     -0.319179  1 C  pz                29      0.274590  6 Cl pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.620144D-01
-              MO Center=  2.3D-01, -1.2D+00,  1.1D-01, r^2= 3.2D+00
+ Vector   25  Occ=0.000000D+00  E= 8.590460D-01
+              MO Center=  2.4D-01, -1.2D+00,  1.1D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.002860  6 Cl px                35     -0.920548  6 Cl px         
-     7     -0.627149  1 C  px                33     -0.455428  6 Cl pz         
-    37      0.417980  6 Cl pz                27     -0.291943  6 Cl px         
-    23     -0.275825  5 H  s                 21      0.248805  4 H  s          
-     3      0.236034  1 C  px                 9      0.232410  1 C  pz         
+    31      1.013263  6 Cl px                35     -0.930590  6 Cl px         
+     7     -0.619666  1 C  px                33     -0.446684  6 Cl pz         
+    37      0.410225  6 Cl pz                27     -0.294933  6 Cl px         
+    23     -0.272401  5 H  s                 21      0.241685  4 H  s          
+     3      0.230281  1 C  px                 9      0.216635  1 C  pz         
 
- Vector   26  Occ=0.000000D+00  E= 8.926289D-01
-              MO Center=  2.1D-01, -1.2D+00,  9.4D-02, r^2= 2.9D+00
+ Vector   26  Occ=0.000000D+00  E= 8.896139D-01
+              MO Center=  2.1D-01, -1.2D+00,  9.5D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.057209  6 Cl py                36     -0.947986  6 Cl py         
-     4     -0.380257  1 C  py                 6     -0.341111  1 C  s          
-    28     -0.308578  6 Cl py                31     -0.278682  6 Cl px         
-     8      0.262078  1 C  py                35      0.255529  6 Cl px         
-    33     -0.213416  6 Cl pz                37      0.198398  6 Cl pz         
+    32      1.060068  6 Cl py                36     -0.951567  6 Cl py         
+     4     -0.377804  1 C  py                 6     -0.341554  1 C  s          
+    28     -0.309343  6 Cl py                31     -0.276115  6 Cl px         
+     8      0.259198  1 C  py                35      0.253237  6 Cl px         
+    33     -0.212796  6 Cl pz                37      0.197834  6 Cl pz         
 
- Vector   27  Occ=0.000000D+00  E= 9.296691D-01
-              MO Center= -8.0D-02,  1.4D-01, -1.5D-01, r^2= 3.9D+00
+ Vector   27  Occ=0.000000D+00  E= 9.281362D-01
+              MO Center= -8.6D-02,  1.7D-01, -1.6D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.100478  1 C  pz                 7      0.697914  1 C  px         
-    33      0.581489  6 Cl pz                37     -0.577043  6 Cl pz         
-     5     -0.533216  1 C  pz                19     -0.408315  3 H  s          
-     3     -0.356067  1 C  px                31      0.331881  6 Cl px         
-    35     -0.330109  6 Cl px                32      0.275554  6 Cl py         
+     9      1.111098  1 C  pz                 7      0.704472  1 C  px         
+    33      0.571193  6 Cl pz                37     -0.567731  6 Cl pz         
+     5     -0.537099  1 C  pz                19     -0.413730  3 H  s          
+     3     -0.358818  1 C  px                31      0.326581  6 Cl px         
+    35     -0.325306  6 Cl px                23      0.268117  5 H  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.459731D-01
-              MO Center= -4.4D-02,  5.8D-01,  5.8D-02, r^2= 3.4D+00
+ Vector   28  Occ=0.000000D+00  E= 9.448945D-01
+              MO Center= -4.8D-02,  6.0D-01,  5.7D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.058576  1 C  px                 9     -0.693979  1 C  pz         
-     3     -0.581992  1 C  px                35     -0.468808  6 Cl px         
-    31      0.461815  6 Cl px                21     -0.452666  4 H  s          
-    23      0.425543  5 H  s                  5      0.377651  1 C  pz         
-    37      0.315134  6 Cl pz                33     -0.311562  6 Cl pz         
+     7      1.064477  1 C  px                 9     -0.698222  1 C  pz         
+     3     -0.583890  1 C  px                35     -0.459247  6 Cl px         
+    21     -0.456124  4 H  s                 31      0.451365  6 Cl px         
+    23      0.428297  5 H  s                  5      0.379279  1 C  pz         
+    37      0.308594  6 Cl pz                33     -0.304445  6 Cl pz         
 
 
  center of mass
  --------------
- x =   0.12542964 y =   0.13459618 z =   0.24695816
+ x =   0.12545664 y =   0.13455400 z =   0.24697310
 
  moments of inertia (a.u.)
  ------------------
-         951.565719175831         106.547842860686           0.674022168637
-         106.547842860686          28.643317308691         -22.240782262296
-           0.674022168637         -22.240782262296         960.238980423415
+         951.617872346913         106.545091079563           0.672846674311
+         106.545091079563          28.643411044396         -22.243489466452
+           0.672846674311         -22.243489466452         960.290053429494
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.31   1.99  0.41  1.51  1.07  1.33
+    1 C    6     6.31   1.99  0.40  1.51  1.07  1.33
     2 F    9     9.49   1.98  0.44  2.43  1.55  3.08
     3 H    1     0.72   0.54  0.19
     4 H    1     0.76   0.48  0.27
-    5 H    1     0.75   0.49  0.27
+    5 H    1     0.76   0.49  0.27
     6 Cl  17    17.97   2.00  1.96  5.91  1.04  2.94  1.00  3.13
 
        Multipole analysis of the density wrt the origin
@@ -15407,19 +15089,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.513904      0.000000      3.831040
-     1   0 1 0      1.607174      0.000000      6.028956
-     1   0 0 1     -0.594229      0.000000      7.829225
+     1   1 0 0     -0.514000      0.000000      3.831878
+     1   0 1 0      1.611734      0.000000      6.027540
+     1   0 0 1     -0.594238      0.000000      7.829690
 
-     2   2 0 0    -20.191755      0.000000     12.395830
-     2   1 1 0      2.672981      0.000000    -50.983869
-     2   1 0 1     -0.025656      0.000000      0.724157
-     2   0 2 0    -42.730361      0.000000    456.732296
-     2   0 1 1     -0.550783      0.000000     11.051091
-     2   0 0 2    -20.009340      0.000000      9.600074
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -20.192331      0.000000     12.395635
+     2   1 1 0      2.667448      0.000000    -50.982895
+     2   1 0 1     -0.026683      0.000000      0.724932
+     2   0 2 0    -42.689863      0.000000    456.756869
+     2   0 1 1     -0.548883      0.000000     11.051982
+     2   0 0 2    -20.008450      0.000000      9.600546
 
                               NWChem Gradients Module
                               -----------------------
@@ -15436,42 +15115,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.306546   1.992534  -0.152519    0.032244  -0.070983   0.040070
-   2 F      -0.336920   5.121520   0.580586    0.016382   0.052179   0.040747
-   3 H       0.629564   1.971055   1.427786   -0.052343   0.040233  -0.079723
-   4 H       0.720356   1.561857  -1.838003   -0.002929  -0.015665   0.002343
-   5 H      -2.142753   1.157167  -0.160866    0.007592  -0.013618  -0.003664
-   6 Cl      0.558555  -3.335883   0.240597   -0.000945   0.007855   0.000227
+   1 C      -0.306685   1.992639  -0.152528    0.032881  -0.071425   0.039811
+   2 F      -0.336785   5.121576   0.580631    0.015881   0.051899   0.040807
+   3 H       0.629504   1.971018   1.427731   -0.052242   0.040138  -0.079716
+   4 H       0.720323   1.561849  -1.838021   -0.002906  -0.015625   0.002357
+   5 H      -2.142683   1.157201  -0.160838    0.007337  -0.013812  -0.003676
+   6 Cl      0.558583  -3.336032   0.240606   -0.000951   0.008824   0.000418
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.36   |
+                 |  CPU   |       0.00   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
+                 |  WALL  |       0.00   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     3
- neb: final energy  -595.70353819451964     
+ neb: final energy  -595.70424795912288     
  neb: running bead                     4
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.33564331    1.82749555   -0.23980954     2.000
+     2   -0.17749797    5.21172927    0.87830163     1.720
+     3    0.53810034    2.05211230    1.29690202     1.300
+     4    0.68277413    1.46170313   -1.93545453     1.300
+     5   -2.19114098    1.06058243   -0.26167043     1.300
+     6    0.60566431   -3.14537125    0.35931181     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     24,     0 )       0
+    3 (      9,     0 )       0
+    4 (     14,     0 )       0
+    5 (     14,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      107
+ molecular surface =    107.226 angstrom**2
+ molecular volume  =     66.247 angstrom**3
+ G(cav/disp)       =      1.396 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -15480,31 +15185,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.33550472    1.82733494   -0.23969088     2.000
-     2   -0.17758703    5.21164375    0.87824738     1.720
-     3    0.53814253    2.05219478    1.29695907     1.300
-     4    0.68280113    1.46169876   -1.93542766     1.300
-     5   -2.19121203    1.06058742   -0.26178482     1.300
-     6    0.60561664   -3.14520821    0.35927786     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   177 )     177
-    2 (     24,   408 )     408
-    3 (      8,    85 )      85
-    4 (     10,   143 )     143
-    5 (     14,   137 )     137
-    6 (     28,   487 )     487
- number of -cosmo- surface points =      102
- molecular surface =     89.899 angstrom**2
- molecular volume  =     55.564 angstrom**3
- G(cav/disp)       =      1.309 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -15540,7 +15220,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at      33.7s
+ Forming initial guess at      40.9s
 
 
  Loading old vectors from job with title :
@@ -15548,7 +15228,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at      33.8s
+ Starting SCF solution at      40.9s
 
 
 
@@ -15561,283 +15241,267 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 103 long, buffer is 102
-rtdb_seq_get: "cosmo:qrawe" is 103 long, buffer is 102
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.915D+04 #integrals = 1.720D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6551031230  2.88D-02  8.51D-03     33.2
-                 2     -595.6551654415  7.00D-04  2.63D-04     33.3
-                 3     -595.6551658633  3.59D-05  1.56D-05     33.4
-                 4     -595.6551656596  2.65D-06  1.09D-06     33.4
-                 5     -595.6551657300  1.07D-06  5.55D-07     33.5
-                 6     -595.6551656138  6.68D-07  3.29D-07     33.6
+                 1     -595.6558870518  2.90D-02  8.56D-03     40.9
+                 2     -595.6559496132  7.09D-04  2.70D-04     41.0
+                 3     -595.6559496962  4.02D-05  1.76D-05     41.3
+                 4     -595.6559497030  4.32D-06  1.85D-06     41.5
+                 5     -595.6559496970  4.99D-07  2.52D-07     41.6
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6551656138
- (electrostatic) solvation energy =       595.6551656138 (******** kcal/mol)
+                 sol phase energy =      -595.6559496970
+ (electrostatic) solvation energy =       595.6559496970 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.655165613836
-      One-electron energy =   -999.906830325801
-      Two-electron energy =    317.773690304502
- Nuclear repulsion energy =     79.988030054751
-             COSMO energy =      6.489944352712
+         Total SCF energy =   -595.655949696976
+      One-electron energy =   -999.971258958776
+      Two-electron energy =    317.773544560556
+ Nuclear repulsion energy =     79.985775183549
+             COSMO energy =      6.555989517696
 
-        Time for solution =      0.5s
+        Time for solution =      0.7s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9834
-    2  -25.9926
-    3  -11.2395
-    4  -10.3723
-    5   -7.8353
-    6   -7.8349
-    7   -7.8349
-    8   -1.3840
-    9   -0.9772
-   10   -0.9364
-   11   -0.6609
-   12   -0.6108
-   13   -0.4803
-   14   -0.4797
-   15   -0.4545
-   16   -0.3712
-   17   -0.3707
-   18   -0.3612
-   19    0.1594
-   20    0.3101
-   21    0.3548
-   22    0.3945
-   23    0.7392
-   24    0.8400
-   25    0.8530
-   26    0.9130
-   27    0.9300
-   28    0.9382
+    1 -103.9861
+    2  -25.9935
+    3  -11.2402
+    4  -10.3751
+    5   -7.8380
+    6   -7.8377
+    7   -7.8376
+    8   -1.3848
+    9   -0.9788
+   10   -0.9384
+   11   -0.6615
+   12   -0.6115
+   13   -0.4812
+   14   -0.4807
+   15   -0.4555
+   16   -0.3740
+   17   -0.3737
+   18   -0.3637
+   19    0.1586
+   20    0.3095
+   21    0.3543
+   22    0.3941
+   23    0.7368
+   24    0.8381
+   25    0.8505
+   26    0.9106
+   27    0.9285
+   28    0.9371
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.383986D+00
-              MO Center= -9.4D-02,  2.7D+00,  4.5D-01, r^2= 4.1D-01
+ Vector    8  Occ=2.000000D+00  E=-1.384847D+00
+              MO Center= -9.3D-02,  2.7D+00,  4.5D-01, r^2= 4.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.803724  2 F  s                 10     -0.250714  2 F  s          
-    11      0.237288  2 F  s          
+    15      0.803751  2 F  s                 10     -0.250721  2 F  s          
+    11      0.237301  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-9.772010D-01
-              MO Center=  3.0D-02, -3.0D-02,  2.6D-02, r^2= 2.5D+00
+ Vector    9  Occ=2.000000D+00  E=-9.788173D-01
+              MO Center=  4.1D-02, -9.5D-02,  3.2D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.453896  1 C  s                 30      0.340898  6 Cl s          
-    34      0.323409  6 Cl s                 26     -0.280628  6 Cl s          
-     2      0.181217  1 C  s                  1     -0.164105  1 C  s          
+     6      0.444302  1 C  s                 30      0.351754  6 Cl s          
+    34      0.335216  6 Cl s                 26     -0.289927  6 Cl s          
+     2      0.177411  1 C  s                  1     -0.160660  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.364067D-01
-              MO Center=  1.5D-01, -6.7D-01,  1.0D-01, r^2= 2.8D+00
+ Vector   10  Occ=2.000000D+00  E=-9.384091D-01
+              MO Center=  1.4D-01, -6.1D-01,  9.4D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.462860  6 Cl s                 30      0.438781  6 Cl s          
-     6     -0.373739  1 C  s                 26     -0.371459  6 Cl s          
+    34      0.454559  6 Cl s                 30      0.429993  6 Cl s          
+     6     -0.385555  1 C  s                 26     -0.364233  6 Cl s          
+     2     -0.152238  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.608973D-01
-              MO Center= -1.3D-01,  1.1D+00, -4.4D-03, r^2= 1.3D+00
+ Vector   11  Occ=2.000000D+00  E=-6.615383D-01
+              MO Center= -1.3D-01,  1.1D+00, -4.2D-03, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.342400  1 C  pz                19      0.248414  3 H  s          
-     9      0.233394  1 C  pz                 3      0.192936  1 C  px         
+     5      0.342264  1 C  pz                19      0.248363  3 H  s          
+     9      0.233130  1 C  pz                 3      0.193148  1 C  px         
 
- Vector   12  Occ=2.000000D+00  E=-6.107806D-01
+ Vector   12  Occ=2.000000D+00  E=-6.114772D-01
               MO Center= -2.6D-01,  9.2D-01, -2.9D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.339583  1 C  px                 7      0.262821  1 C  px         
-    21      0.226112  4 H  s                 23     -0.222033  5 H  s          
-     5     -0.203652  1 C  pz                22      0.160282  4 H  s          
-     9     -0.157434  1 C  pz                24     -0.156737  5 H  s          
+     3      0.339397  1 C  px                 7      0.262356  1 C  px         
+    21      0.226163  4 H  s                 23     -0.222023  5 H  s          
+     5     -0.203968  1 C  pz                22      0.160101  4 H  s          
+     9     -0.157798  1 C  pz                24     -0.157021  5 H  s          
 
- Vector   13  Occ=2.000000D+00  E=-4.803346D-01
+ Vector   13  Occ=2.000000D+00  E=-4.811840D-01
               MO Center= -1.1D-01,  2.6D+00,  4.2D-01, r^2= 7.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.541930  2 F  px                12      0.458383  2 F  px         
-    18     -0.272478  2 F  pz                14     -0.230390  2 F  pz         
+    16      0.555607  2 F  px                12      0.470021  2 F  px         
+    18     -0.244037  2 F  pz                14     -0.206337  2 F  pz         
 
- Vector   14  Occ=2.000000D+00  E=-4.797187D-01
-              MO Center= -9.2D-02,  2.6D+00,  4.3D-01, r^2= 8.3D-01
+ Vector   14  Occ=2.000000D+00  E=-4.806669D-01
+              MO Center= -9.1D-02,  2.6D+00,  4.3D-01, r^2= 8.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.529229  2 F  pz                14      0.448377  2 F  pz         
-    16      0.270612  2 F  px                12      0.229366  2 F  px         
-     6     -0.169512  1 C  s          
+    18      0.542842  2 F  pz                14      0.459881  2 F  pz         
+    16      0.241420  2 F  px                12      0.204646  2 F  px         
+     6     -0.168665  1 C  s          
 
- Vector   15  Occ=2.000000D+00  E=-4.544778D-01
-              MO Center= -5.6D-02,  1.9D+00,  3.3D-01, r^2= 2.6D+00
+ Vector   15  Occ=2.000000D+00  E=-4.554949D-01
+              MO Center= -5.5D-02,  1.9D+00,  3.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.499178  2 F  py                13      0.415566  2 F  py         
-     8     -0.205076  1 C  py                32      0.163872  6 Cl py         
+    17      0.498106  2 F  py                13      0.414720  2 F  py         
+     8     -0.204621  1 C  py                32      0.166941  6 Cl py         
 
- Vector   16  Occ=2.000000D+00  E=-3.711985D-01
+ Vector   16  Occ=2.000000D+00  E=-3.740018D-01
               MO Center=  3.2D-01, -1.7D+00,  1.9D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.534280  6 Cl pz                33      0.511918  6 Cl pz         
-    29     -0.244383  6 Cl pz                35      0.221655  6 Cl px         
-    31      0.212273  6 Cl px         
+    37      0.576667  6 Cl pz                33      0.552533  6 Cl pz         
+    29     -0.263769  6 Cl pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.707239D-01
+ Vector   17  Occ=2.000000D+00  E=-3.737181D-01
               MO Center=  3.2D-01, -1.6D+00,  1.9D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.530002  6 Cl px                31      0.508553  6 Cl px         
-    27     -0.242680  6 Cl px                37     -0.223211  6 Cl pz         
-    33     -0.214142  6 Cl pz         
+    35      0.572323  6 Cl px                31      0.548743  6 Cl px         
+    27     -0.261906  6 Cl px         
 
- Vector   18  Occ=2.000000D+00  E=-3.612202D-01
-              MO Center=  2.7D-01, -1.1D+00,  2.3D-01, r^2= 3.2D+00
+ Vector   18  Occ=2.000000D+00  E=-3.637302D-01
+              MO Center=  2.7D-01, -1.1D+00,  2.3D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.554231  6 Cl py                32      0.519201  6 Cl py         
-    28     -0.248451  6 Cl py                17     -0.210976  2 F  py         
-    13     -0.168061  2 F  py         
+    36      0.553407  6 Cl py                32      0.518500  6 Cl py         
+    28     -0.248088  6 Cl py                17     -0.213642  2 F  py         
+    13     -0.170346  2 F  py         
 
- Vector   19  Occ=0.000000D+00  E= 1.594433D-01
-              MO Center= -1.8D-01,  1.2D+00, -6.2D-02, r^2= 1.9D+00
+ Vector   19  Occ=0.000000D+00  E= 1.585820D-01
+              MO Center= -1.8D-01,  1.2D+00, -6.2D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.648959  1 C  py                 4      0.418004  1 C  py         
-    17      0.339224  2 F  py                15     -0.233562  2 F  s          
-    13      0.224235  2 F  py                 7     -0.177506  1 C  px         
-    18      0.166830  2 F  pz                 6      0.165293  1 C  s          
-    36      0.165660  6 Cl py                 9     -0.156793  1 C  pz         
+     8      0.649097  1 C  py                 4      0.417854  1 C  py         
+    17      0.339322  2 F  py                15     -0.233602  2 F  s          
+    13      0.224319  2 F  py                 7     -0.177006  1 C  px         
+    18      0.166832  2 F  pz                 6      0.164445  1 C  s          
+    36      0.164718  6 Cl py                 9     -0.157093  1 C  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.100500D-01
-              MO Center= -3.3D-01,  6.7D-01, -5.0D-01, r^2= 3.0D+00
+ Vector   20  Occ=0.000000D+00  E= 3.094897D-01
+              MO Center= -3.3D-01,  6.6D-01, -5.0D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.213017  1 C  s                 22     -1.341577  4 H  s          
-    24     -1.307737  5 H  s                 20     -0.582277  3 H  s          
-     8     -0.420833  1 C  py                 9     -0.357085  1 C  pz         
-     1     -0.151921  1 C  s          
+     6      2.213031  1 C  s                 22     -1.336048  4 H  s          
+    24     -1.313097  5 H  s                 20     -0.581993  3 H  s          
+     8     -0.421628  1 C  py                 9     -0.354552  1 C  pz         
+     1     -0.151913  1 C  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.548409D-01
+ Vector   21  Occ=0.000000D+00  E= 3.542552D-01
               MO Center= -4.0D-01,  6.7D-01, -5.6D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.540690  5 H  s                 22      1.519434  4 H  s          
-     7     -1.205505  1 C  px                 9      0.719436  1 C  pz         
-     3     -0.266019  1 C  px                 8     -0.167586  1 C  py         
-     5      0.157550  1 C  pz         
+    24     -1.537125  5 H  s                 22      1.522959  4 H  s          
+     7     -1.206299  1 C  px                 9      0.718090  1 C  pz         
+     3     -0.266191  1 C  px                 8     -0.166661  1 C  py         
+     5      0.157723  1 C  pz         
 
- Vector   22  Occ=0.000000D+00  E= 3.944911D-01
+ Vector   22  Occ=0.000000D+00  E= 3.940630D-01
               MO Center=  3.0D-01,  1.0D+00,  7.2D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.578784  3 H  s                  9     -1.409353  1 C  pz         
-     6     -1.073100  1 C  s                  7     -0.800165  1 C  px         
-    24     -0.620505  5 H  s                 22     -0.569206  4 H  s          
-     8     -0.373728  1 C  py                 5     -0.201147  1 C  pz         
+    20      2.578216  3 H  s                  9     -1.409757  1 C  pz         
+     6     -1.073015  1 C  s                  7     -0.797947  1 C  px         
+    24     -0.617815  5 H  s                 22     -0.571211  4 H  s          
+     8     -0.373121  1 C  py                 5     -0.201548  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.392304D-01
+ Vector   23  Occ=0.000000D+00  E= 7.367812D-01
               MO Center=  3.5D-01, -1.7D+00,  2.2D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.752413  6 Cl s                 34     -1.606257  6 Cl s          
-    26     -0.420074  6 Cl s                  6     -0.353691  1 C  s          
-    32     -0.242676  6 Cl py                36      0.236907  6 Cl py         
-     4     -0.188556  1 C  py                20      0.150591  3 H  s          
+    30      1.753847  6 Cl s                 34     -1.607911  6 Cl s          
+    26     -0.420337  6 Cl s                  6     -0.355688  1 C  s          
+    32     -0.238596  6 Cl py                36      0.233047  6 Cl py         
+     4     -0.188424  1 C  py                20      0.151894  3 H  s          
 
- Vector   24  Occ=0.000000D+00  E= 8.399575D-01
-              MO Center=  5.2D-02, -6.4D-01, -3.7D-02, r^2= 3.5D+00
+ Vector   24  Occ=0.000000D+00  E= 8.380682D-01
+              MO Center=  5.8D-02, -6.7D-01, -3.0D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.992188  1 C  pz                33     -0.854542  6 Cl pz         
-    37      0.763095  6 Cl pz                 7      0.473897  1 C  px         
-    20     -0.419670  3 H  s                 19     -0.389457  3 H  s          
-     5     -0.366032  1 C  pz                31     -0.350309  6 Cl px         
-    35      0.313436  6 Cl px                32     -0.267757  6 Cl py         
+     9      0.982387  1 C  pz                33     -0.868343  6 Cl pz         
+    37      0.776519  6 Cl pz                 7      0.458856  1 C  px         
+    20     -0.417414  3 H  s                 19     -0.384198  3 H  s          
+     5     -0.360712  1 C  pz                31     -0.342429  6 Cl px         
+    35      0.306746  6 Cl px                32     -0.268276  6 Cl py         
 
- Vector   25  Occ=0.000000D+00  E= 8.529764D-01
-              MO Center=  2.3D-01, -9.4D-01,  1.4D-01, r^2= 3.3D+00
+ Vector   25  Occ=0.000000D+00  E= 8.504712D-01
+              MO Center=  2.3D-01, -9.6D-01,  1.4D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.949314  6 Cl px                35     -0.861466  6 Cl px         
-     7     -0.699194  1 C  px                33     -0.455450  6 Cl pz         
-    37      0.413671  6 Cl pz                23     -0.301717  5 H  s          
-     3      0.287123  1 C  px                 9      0.282778  1 C  pz         
-    21      0.279310  4 H  s                 27     -0.276982  6 Cl px         
+    31      0.961071  6 Cl px                35     -0.872853  6 Cl px         
+     7     -0.691849  1 C  px                33     -0.447889  6 Cl pz         
+    37      0.407215  6 Cl pz                23     -0.298122  5 H  s          
+     3      0.281494  1 C  px                27     -0.280363  6 Cl px         
+    21      0.272028  4 H  s                  9      0.264992  1 C  pz         
 
- Vector   26  Occ=0.000000D+00  E= 9.130210D-01
+ Vector   26  Occ=0.000000D+00  E= 9.106038D-01
               MO Center=  2.2D-01, -1.1D+00,  1.3D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.918803  6 Cl py                36     -0.846631  6 Cl py         
-    33     -0.476308  6 Cl pz                37      0.462744  6 Cl pz         
-     9     -0.415025  1 C  pz                31     -0.410318  6 Cl px         
-    35      0.393558  6 Cl px                 6     -0.327629  1 C  s          
-    19      0.292918  3 H  s                 28     -0.266269  6 Cl py         
+    32      0.937440  6 Cl py                36     -0.865685  6 Cl py         
+    33     -0.460663  6 Cl pz                37      0.447400  6 Cl pz         
+    31     -0.401529  6 Cl px                 9     -0.394393  1 C  pz         
+    35      0.385026  6 Cl px                 6     -0.329768  1 C  s          
+    19      0.286651  3 H  s                 28     -0.271550  6 Cl py         
 
- Vector   27  Occ=0.000000D+00  E= 9.299760D-01
-              MO Center= -9.8D-03, -2.4D-01, -1.2D-01, r^2= 3.8D+00
+ Vector   27  Occ=0.000000D+00  E= 9.285438D-01
+              MO Center= -2.0D-02, -2.0D-01, -1.3D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.959217  1 C  pz                 7      0.692330  1 C  px         
-    32      0.657992  6 Cl py                36     -0.652262  6 Cl py         
-    37     -0.489037  6 Cl pz                33      0.480822  6 Cl pz         
-     5     -0.442014  1 C  pz                 3     -0.337431  1 C  px         
-    23      0.328815  5 H  s                 19     -0.286770  3 H  s          
+     9      0.985626  1 C  pz                 7      0.695872  1 C  px         
+    32      0.632357  6 Cl py                36     -0.629235  6 Cl py         
+    37     -0.496217  6 Cl pz                33      0.487406  6 Cl pz         
+     5     -0.454440  1 C  pz                 3     -0.339214  1 C  px         
+    23      0.323892  5 H  s                 19     -0.299132  3 H  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.381695D-01
-              MO Center= -2.8D-02,  3.4D-01,  5.6D-02, r^2= 3.6D+00
+ Vector   28  Occ=0.000000D+00  E= 9.370957D-01
+              MO Center= -3.1D-02,  3.7D-01,  5.4D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.984374  1 C  px                 9     -0.723357  1 C  pz         
-     3     -0.543368  1 C  px                35     -0.543536  6 Cl px         
-    31      0.526925  6 Cl px                21     -0.440703  4 H  s          
-    37      0.395004  6 Cl pz                 5      0.389035  1 C  pz         
-    33     -0.384944  6 Cl pz                23      0.382195  5 H  s          
+     7      0.997797  1 C  px                 9     -0.719823  1 C  pz         
+     3     -0.549194  1 C  px                35     -0.535867  6 Cl px         
+    31      0.518223  6 Cl px                21     -0.442035  4 H  s          
+     5      0.387446  1 C  pz                23      0.388722  5 H  s          
+    37      0.384260  6 Cl pz                33     -0.373695  6 Cl pz         
 
 
  center of mass
  --------------
- x =   0.18553118 y =   0.22563720 z =   0.36911107
+ x =   0.18555579 y =   0.22560484 z =   0.36912302
 
  moments of inertia (a.u.)
  ------------------
-         922.029306749140          94.660114058467          -0.835677865586
-          94.660114058467          33.998478022731         -35.992505519767
-          -0.835677865586         -35.992505519767         924.033666092713
+         922.092454579570          94.664016403447          -0.838072515048
+          94.664016403447          34.002618500886         -35.990945083014
+          -0.838072515048         -35.990945083014         924.095688762916
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.33   1.99  0.43  1.48  1.08  1.35
+    1 C    6     6.33   1.99  0.43  1.48  1.09  1.35
     2 F    9     9.56   1.98  0.44  2.44  1.56  3.14
     3 H    1     0.70   0.54  0.16
     4 H    1     0.74   0.48  0.25
@@ -15851,19 +15515,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.654186      0.000000      5.713903
-     1   0 1 0      0.878622      0.000000      8.974745
-     1   0 0 1     -0.998904      0.000000     11.673551
+     1   1 0 0     -0.653715      0.000000      5.714685
+     1   0 1 0      0.882735      0.000000      8.973623
+     1   0 0 1     -0.999162      0.000000     11.673935
 
-     2   2 0 0    -20.005602      0.000000     12.751556
-     2   1 1 0      2.350832      0.000000    -44.611147
-     2   1 0 1     -0.113413      0.000000      2.727818
-     2   0 2 0    -44.049664      0.000000    440.128595
-     2   0 1 1     -1.487150      0.000000     18.910932
-     2   0 0 2    -20.178262      0.000000     14.977461
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -20.007114      0.000000     12.752417
+     2   1 1 0      2.349551      0.000000    -44.613257
+     2   1 0 1     -0.112955      0.000000      2.729194
+     2   0 2 0    -44.038106      0.000000    440.157240
+     2   0 1 1     -1.487150      0.000000     18.909660
+     2   0 0 2    -20.176174      0.000000     14.978971
 
                               NWChem Gradients Module
                               -----------------------
@@ -15880,42 +15541,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.335505   1.827335  -0.239691    0.046000  -0.032316   0.074412
-   2 F      -0.177587   5.211644   0.878247    0.018192   0.037268   0.040066
-   3 H       0.538143   2.052195   1.296959   -0.070062   0.021768  -0.115118
-   4 H       0.682801   1.461699  -1.935428   -0.004434  -0.018736   0.004707
-   5 H      -2.191212   1.060587  -0.261785    0.011445  -0.016198  -0.004295
-   6 Cl      0.605617  -3.145208   0.359278   -0.001140   0.008215   0.000228
+   1 C      -0.335643   1.827496  -0.239810    0.047128  -0.032542   0.074695
+   2 F      -0.177498   5.211729   0.878302    0.017795   0.036801   0.040074
+   3 H       0.538100   2.052112   1.296902   -0.070208   0.021812  -0.115237
+   4 H       0.682774   1.461703  -1.935455   -0.004490  -0.018693   0.004730
+   5 H      -2.191141   1.060582  -0.261670    0.011170  -0.016295  -0.004245
+   6 Cl      0.605664  -3.145371   0.359312   -0.001396   0.008917  -0.000017
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     4
- neb: final energy  -595.65516561383595     
+ neb: final energy  -595.65594969697611     
  neb: running bead                     5
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.36278272    1.65863201   -0.32493846     2.000
+     2   -0.01886461    5.30286365    1.17514674     1.720
+     3    0.44531292    2.13642981    1.16444264     1.300
+     4    0.64555470    1.36199546   -2.03199135     1.300
+     5   -2.23902133    0.96442167   -0.36164967     1.300
+     6    0.65205755   -2.95609117    0.47657106     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     19,     0 )       0
+    2 (     25,     0 )       0
+    3 (      9,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     27,     0 )       0
+ number of -cosmo- surface points =      109
+ molecular surface =    108.699 angstrom**2
+ molecular volume  =     67.289 angstrom**3
+ G(cav/disp)       =      1.403 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -15924,31 +15611,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.36274275    1.65831503   -0.32462043     2.000
-     2   -0.01886755    5.30275164    1.17497976     1.720
-     3    0.44536396    2.13657451    1.16451043     1.300
-     4    0.64557238    1.36198020   -2.03195011     1.300
-     5   -2.23908513    0.96447990   -0.36189849     1.300
-     6    0.65201560   -2.95584985    0.47655979     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   188 )     188
-    2 (     25,   424 )     424
-    3 (      8,    61 )      61
-    4 (     11,   146 )     146
-    5 (     14,   141 )     141
-    6 (     28,   483 )     483
- number of -cosmo- surface points =      107
- molecular surface =     90.798 angstrom**2
- molecular volume  =     56.203 angstrom**3
- G(cav/disp)       =      1.314 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -15984,7 +15646,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at      34.7s
+ Forming initial guess at      41.8s
 
 
  Loading old vectors from job with title :
@@ -15992,7 +15654,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at      34.7s
+ Starting SCF solution at      41.8s
 
 
 
@@ -16006,288 +15668,276 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.902D+04 #integrals = 1.750D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6218361202  3.83D-02  1.12D-02     34.2
-                 2     -595.6219421189  8.23D-04  3.08D-04     34.2
-                 3     -595.6219418138  9.63D-05  4.80D-05     34.3
-                 4     -595.6219414547  1.36D-05  6.04D-06     34.4
-                 5     -595.6219415312  2.08D-06  8.31D-07     34.5
-                 6     -595.6219414556  5.12D-07  3.72D-07     34.5
+                 1     -595.6223257812  3.85D-02  1.13D-02     41.8
+                 2     -595.6224355784  8.29D-04  3.09D-04     42.0
+                 3     -595.6224356932  1.00D-04  4.96D-05     42.2
+                 4     -595.6224356950  1.84D-05  9.53D-06     42.4
+                 5     -595.6224356961  3.38D-06  1.83D-06     42.6
+                 6     -595.6224356977  6.48D-07  3.27D-07     42.7
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6219414556
- (electrostatic) solvation energy =       595.6219414556 (******** kcal/mol)
+                 sol phase energy =      -595.6224356977
+ (electrostatic) solvation energy =       595.6224356977 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.621941455585
-      One-electron energy =  -1000.289037901308
-      Two-electron energy =    318.079145582004
- Nuclear repulsion energy =     80.119818895843
-             COSMO energy =      6.468131967877
+         Total SCF energy =   -595.622435697739
+      One-electron energy =  -1000.338170464677
+      Two-electron energy =    318.077032304914
+ Nuclear repulsion energy =     80.115793098670
+             COSMO energy =      6.522909363355
 
-        Time for solution =      0.5s
+        Time for solution =      0.9s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9989
-    2  -25.9204
-    3  -11.2486
-    4  -10.3880
-    5   -7.8511
-    6   -7.8503
-    7   -7.8503
-    8   -1.3263
-    9   -0.9960
-   10   -0.9416
-   11   -0.6709
-   12   -0.6204
-   13   -0.4299
-   14   -0.4285
-   15   -0.4216
-   16   -0.3825
-   17   -0.3819
-   18   -0.3582
-   19    0.1187
-   20    0.3060
-   21    0.3493
-   22    0.4180
-   23    0.7383
-   24    0.8274
-   25    0.8409
-   26    0.9209
-   27    0.9308
-   28    0.9325
+    1 -104.0011
+    2  -25.9211
+    3  -11.2495
+    4  -10.3902
+    5   -7.8533
+    6   -7.8525
+    7   -7.8525
+    8   -1.3269
+    9   -0.9975
+   10   -0.9432
+   11   -0.6717
+   12   -0.6212
+   13   -0.4307
+   14   -0.4292
+   15   -0.4227
+   16   -0.3847
+   17   -0.3843
+   18   -0.3598
+   19    0.1181
+   20    0.3053
+   21    0.3486
+   22    0.4171
+   23    0.7363
+   24    0.8256
+   25    0.8389
+   26    0.9191
+   27    0.9298
+   28    0.9311
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.326327D+00
+ Vector    8  Occ=2.000000D+00  E=-1.326950D+00
               MO Center= -1.0D-02,  2.8D+00,  6.1D-01, r^2= 4.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.813129  2 F  s                 10     -0.251454  2 F  s          
-    11      0.233996  2 F  s          
+    15      0.813154  2 F  s                 10     -0.251462  2 F  s          
+    11      0.234011  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-9.959897D-01
-              MO Center=  5.4D-02, -1.9D-01,  3.2D-02, r^2= 2.3D+00
+ Vector    9  Occ=2.000000D+00  E=-9.975422D-01
+              MO Center=  6.0D-02, -2.2D-01,  3.7D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.437843  1 C  s                 30      0.370727  6 Cl s          
-    34      0.341224  6 Cl s                 26     -0.302934  6 Cl s          
-     2      0.174653  1 C  s                  1     -0.157545  1 C  s          
+     6      0.432030  1 C  s                 30      0.376178  6 Cl s          
+    34      0.347354  6 Cl s                 26     -0.307652  6 Cl s          
+     2      0.172451  1 C  s                  1     -0.155526  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.415902D-01
-              MO Center=  1.3D-01, -4.9D-01,  9.3D-02, r^2= 2.7D+00
+ Vector   10  Occ=2.000000D+00  E=-9.431946D-01
+              MO Center=  1.2D-01, -4.5D-01,  8.8D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34     -0.445471  6 Cl s                 30     -0.418783  6 Cl s          
-     6      0.407351  1 C  s                 26      0.354452  6 Cl s          
-     2      0.164975  1 C  s          
+    34     -0.440976  6 Cl s                  6      0.413406  1 C  s          
+    30     -0.413681  6 Cl s                 26      0.350335  6 Cl s          
+     2      0.167340  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.708806D-01
-              MO Center= -1.4D-01,  9.8D-01, -5.0D-02, r^2= 1.3D+00
+ Vector   11  Occ=2.000000D+00  E=-6.717321D-01
+              MO Center= -1.4D-01,  9.8D-01, -4.9D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.353303  1 C  pz                19      0.257068  3 H  s          
-     9      0.244141  1 C  pz                 3      0.195816  1 C  px         
+     5      0.352984  1 C  pz                19      0.257089  3 H  s          
+     9      0.243983  1 C  pz                 3      0.196348  1 C  px         
 
- Vector   12  Occ=2.000000D+00  E=-6.203913D-01
+ Vector   12  Occ=2.000000D+00  E=-6.212381D-01
               MO Center= -2.8D-01,  7.7D-01, -3.6D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.351039  1 C  px                 7      0.258202  1 C  px         
-    21      0.233583  4 H  s                 23     -0.229074  5 H  s          
-     5     -0.210368  1 C  pz                22      0.164361  4 H  s          
-    24     -0.159894  5 H  s                  9     -0.154633  1 C  pz         
+     3      0.350694  1 C  px                 7      0.257118  1 C  px         
+    21      0.233961  4 H  s                 23     -0.228963  5 H  s          
+     5     -0.211096  1 C  pz                22      0.163998  4 H  s          
+    24     -0.160812  5 H  s                  9     -0.155460  1 C  pz         
 
- Vector   13  Occ=2.000000D+00  E=-4.299124D-01
-              MO Center= -1.3D-02,  2.8D+00,  6.1D-01, r^2= 5.5D-01
+ Vector   13  Occ=2.000000D+00  E=-4.306586D-01
+              MO Center= -1.3D-02,  2.8D+00,  6.1D-01, r^2= 5.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.530438  2 F  px                12      0.437174  2 F  px         
-    18     -0.327167  2 F  pz                14     -0.269573  2 F  pz         
+    16      0.556746  2 F  px                12      0.458846  2 F  px         
+    18     -0.277889  2 F  pz                14     -0.228972  2 F  pz         
 
- Vector   14  Occ=2.000000D+00  E=-4.285107D-01
-              MO Center=  2.9D-02,  2.0D+00,  5.0D-01, r^2= 3.1D+00
+ Vector   14  Occ=2.000000D+00  E=-4.292490D-01
+              MO Center=  3.4D-02,  1.9D+00,  4.9D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.458568  2 F  pz                14      0.378660  2 F  pz         
-    16      0.280777  2 F  px                12      0.232261  2 F  px         
-    32      0.206090  6 Cl py                 8     -0.194269  1 C  py         
-     6     -0.182123  1 C  s                 36      0.179768  6 Cl py         
-    20      0.173923  3 H  s          
+    18      0.482174  2 F  pz                14      0.398295  2 F  pz         
+    16      0.218138  2 F  px                32      0.218295  6 Cl py         
+     8     -0.197116  1 C  py                36      0.192305  6 Cl py         
+    12      0.180561  2 F  px                 6     -0.178390  1 C  s          
+    20      0.168687  3 H  s          
 
- Vector   15  Occ=2.000000D+00  E=-4.216229D-01
-              MO Center=  5.5D-02,  1.5D+00,  4.4D-01, r^2= 4.2D+00
+ Vector   15  Occ=2.000000D+00  E=-4.226826D-01
+              MO Center=  5.4D-02,  1.6D+00,  4.5D-01, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.448020  2 F  py                13      0.371746  2 F  py         
-    32      0.263106  6 Cl py                36      0.255398  6 Cl py         
-    16     -0.165432  2 F  px                18     -0.160152  2 F  pz         
+    17      0.443929  2 F  py                13      0.368438  2 F  py         
+    32      0.259277  6 Cl py                36      0.252930  6 Cl py         
+    18     -0.179340  2 F  pz                16     -0.173196  2 F  px         
 
- Vector   16  Occ=2.000000D+00  E=-3.824888D-01
+ Vector   16  Occ=2.000000D+00  E=-3.847416D-01
               MO Center=  3.4D-01, -1.5D+00,  2.5D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.519207  6 Cl pz                33      0.507256  6 Cl pz         
-    29     -0.241132  6 Cl pz                35      0.234626  6 Cl px         
-    31      0.228933  6 Cl px         
+    37      0.533708  6 Cl pz                33      0.521309  6 Cl pz         
+    29     -0.247821  6 Cl pz                35      0.200753  6 Cl px         
+    31      0.195772  6 Cl px         
 
- Vector   17  Occ=2.000000D+00  E=-3.818632D-01
+ Vector   17  Occ=2.000000D+00  E=-3.842902D-01
               MO Center=  3.4D-01, -1.5D+00,  2.5D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.515930  6 Cl px                31      0.505156  6 Cl px         
-    27     -0.239979  6 Cl px                37     -0.240455  6 Cl pz         
-    33     -0.235381  6 Cl pz         
+    35      0.530296  6 Cl px                31      0.518729  6 Cl px         
+    27     -0.246478  6 Cl px                37     -0.206325  6 Cl pz         
+    33     -0.201800  6 Cl pz         
 
- Vector   18  Occ=2.000000D+00  E=-3.581985D-01
-              MO Center=  2.0D-01,  2.5D-01,  4.0D-01, r^2= 5.6D+00
+ Vector   18  Occ=2.000000D+00  E=-3.597615D-01
+              MO Center=  1.9D-01,  3.0D-01,  4.1D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.461625  6 Cl py                32      0.419714  6 Cl py         
-    17     -0.369725  2 F  py                13     -0.296934  2 F  py         
-    28     -0.201174  6 Cl py                18     -0.172602  2 F  pz         
+    36      0.458209  6 Cl py                32      0.416250  6 Cl py         
+    17     -0.373605  2 F  py                13     -0.300158  2 F  py         
+    28     -0.199496  6 Cl py                18     -0.174925  2 F  pz         
 
- Vector   19  Occ=0.000000D+00  E= 1.187464D-01
-              MO Center= -1.6D-01,  9.8D-01, -9.3D-02, r^2= 2.1D+00
+ Vector   19  Occ=0.000000D+00  E= 1.181005D-01
+              MO Center= -1.6D-01,  9.8D-01, -9.4D-02, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.662660  1 C  py                 4      0.426021  1 C  py         
-    36      0.249635  6 Cl py                17      0.234620  2 F  py         
-    32      0.172717  6 Cl py                 7     -0.171653  1 C  px         
-    13      0.160328  2 F  py                18      0.158229  2 F  pz         
+     8      0.662503  1 C  py                 4      0.426272  1 C  py         
+    36      0.248353  6 Cl py                17      0.234737  2 F  py         
+     7     -0.172131  1 C  px                32      0.172459  6 Cl py         
+    13      0.160392  2 F  py                18      0.158222  2 F  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.060070D-01
-              MO Center= -3.8D-01,  6.0D-01, -6.3D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 3.053127D-01
+              MO Center= -3.9D-01,  6.0D-01, -6.2D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.142917  1 C  s                 22     -1.391141  4 H  s          
-    24     -1.339922  5 H  s                  9     -0.479742  1 C  pz         
-    20     -0.373451  3 H  s                  8     -0.362576  1 C  py         
-     7     -0.198353  1 C  px         
+     6      2.144589  1 C  s                 22     -1.375802  4 H  s          
+    24     -1.354071  5 H  s                  9     -0.471249  1 C  pz         
+    20     -0.376268  3 H  s                  8     -0.363546  1 C  py         
+     7     -0.208966  1 C  px         
 
- Vector   21  Occ=0.000000D+00  E= 3.492691D-01
-              MO Center= -4.4D-01,  6.1D-01, -6.1D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.485516D-01
+              MO Center= -4.3D-01,  6.1D-01, -6.2D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.562177  5 H  s                 22      1.517277  4 H  s          
-     7     -1.220932  1 C  px                 9      0.711209  1 C  pz         
-     3     -0.264841  1 C  px                 8     -0.169920  1 C  py         
-     5      0.153968  1 C  pz         
+    24     -1.548996  5 H  s                 22      1.530625  4 H  s          
+     7     -1.218767  1 C  px                 9      0.715649  1 C  pz         
+     3     -0.264676  1 C  px                 8     -0.166611  1 C  py         
+     5      0.155122  1 C  pz         
 
- Vector   22  Occ=0.000000D+00  E= 4.180257D-01
+ Vector   22  Occ=0.000000D+00  E= 4.171164D-01
               MO Center=  3.0D-01,  1.1D+00,  7.3D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.753019  3 H  s                  9     -1.419049  1 C  pz         
-     6     -1.306692  1 C  s                  7     -0.781622  1 C  px         
-    24     -0.538766  5 H  s                  8     -0.494316  1 C  py         
-    22     -0.495331  4 H  s                  5     -0.184385  1 C  pz         
-    15     -0.173148  2 F  s          
+    20      2.752252  3 H  s                  9     -1.419685  1 C  pz         
+     6     -1.304650  1 C  s                  7     -0.780725  1 C  px         
+    24     -0.538987  5 H  s                 22     -0.497034  4 H  s          
+     8     -0.494211  1 C  py                 5     -0.184293  1 C  pz         
+    15     -0.172944  2 F  s          
 
- Vector   23  Occ=0.000000D+00  E= 7.382628D-01
+ Vector   23  Occ=0.000000D+00  E= 7.362860D-01
               MO Center=  4.0D-01, -1.7D+00,  3.1D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.743643  6 Cl s                 34     -1.607396  6 Cl s          
-    26     -0.415357  6 Cl s                  6     -0.332718  1 C  s          
-    32     -0.300151  6 Cl py                36      0.280212  6 Cl py         
-    20      0.153917  3 H  s          
+    30      1.745241  6 Cl s                 34     -1.609156  6 Cl s          
+    26     -0.415678  6 Cl s                  6     -0.333825  1 C  s          
+    32     -0.297558  6 Cl py                36      0.277606  6 Cl py         
+    20      0.154177  3 H  s          
 
- Vector   24  Occ=0.000000D+00  E= 8.273645D-01
-              MO Center=  7.4D-02, -6.4D-01,  2.1D-03, r^2= 3.2D+00
+ Vector   24  Occ=0.000000D+00  E= 8.256212D-01
+              MO Center=  7.7D-02, -6.6D-01,  7.1D-03, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.960911  1 C  pz                33     -0.837733  6 Cl pz         
-    37      0.736345  6 Cl pz                 7      0.445826  1 C  px         
-    20     -0.411683  3 H  s                 19     -0.390313  3 H  s          
-     5     -0.360485  1 C  pz                31     -0.340712  6 Cl px         
-    32     -0.333891  6 Cl py                 8      0.320941  1 C  py         
+     9      0.956517  1 C  pz                33     -0.846054  6 Cl pz         
+    37      0.744454  6 Cl pz                 7      0.436408  1 C  px         
+    20     -0.409991  3 H  s                 19     -0.387153  3 H  s          
+     5     -0.358237  1 C  pz                31     -0.336832  6 Cl px         
+    32     -0.331343  6 Cl py                 8      0.317858  1 C  py         
 
- Vector   25  Occ=0.000000D+00  E= 8.408570D-01
-              MO Center=  2.3D-01, -8.1D-01,  1.7D-01, r^2= 3.1D+00
+ Vector   25  Occ=0.000000D+00  E= 8.388870D-01
+              MO Center=  2.3D-01, -8.3D-01,  1.7D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.926673  6 Cl px                35     -0.831418  6 Cl px         
-     7     -0.714313  1 C  px                33     -0.447910  6 Cl pz         
-    37      0.403015  6 Cl pz                 3      0.309581  1 C  px         
-    23     -0.306032  5 H  s                  9      0.301596  1 C  pz         
-    21      0.288278  4 H  s                 27     -0.270739  6 Cl px         
+    31      0.935804  6 Cl px                35     -0.840483  6 Cl px         
+     7     -0.707515  1 C  px                33     -0.443903  6 Cl pz         
+    37      0.399832  6 Cl pz                 3      0.304726  1 C  px         
+    23     -0.303488  5 H  s                  9      0.289852  1 C  pz         
+    21      0.282698  4 H  s                 27     -0.273353  6 Cl px         
 
- Vector   26  Occ=0.000000D+00  E= 9.209139D-01
-              MO Center=  1.8D-01, -7.3D-01,  9.6D-02, r^2= 3.3D+00
+ Vector   26  Occ=0.000000D+00  E= 9.190635D-01
+              MO Center=  1.9D-01, -7.7D-01,  1.1D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.692826  1 C  pz                37     -0.645011  6 Cl pz         
-    32     -0.638359  6 Cl py                33      0.633379  6 Cl pz         
-    36      0.618030  6 Cl py                35     -0.514755  6 Cl px         
-    31      0.507648  6 Cl px                 7      0.457173  1 C  px         
-    19     -0.398021  3 H  s                  5     -0.343816  1 C  pz         
+    32     -0.684596  6 Cl py                 9      0.664973  1 C  pz         
+    36      0.666254  6 Cl py                37     -0.632573  6 Cl pz         
+    33      0.621104  6 Cl pz                35     -0.500180  6 Cl px         
+    31      0.493448  6 Cl px                 7      0.422225  1 C  px         
+    19     -0.392165  3 H  s                  8      0.337953  1 C  py         
 
- Vector   27  Occ=0.000000D+00  E= 9.308375D-01
-              MO Center=  9.4D-03,  1.4D-01,  4.1D-02, r^2= 3.6D+00
+ Vector   27  Occ=0.000000D+00  E= 9.298047D-01
+              MO Center=  2.3D-02,  9.8D-02,  1.2D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.140991  1 C  px                 3     -0.599972  1 C  px         
-    35     -0.577330  6 Cl px                31      0.540999  6 Cl px         
-    23      0.486113  5 H  s                 36     -0.404630  6 Cl py         
-    32      0.392825  6 Cl py                 9     -0.357026  1 C  pz         
-    37      0.295479  6 Cl pz                33     -0.281453  6 Cl pz         
+     7      1.176222  1 C  px                 3     -0.612490  1 C  px         
+    35     -0.559161  6 Cl px                31      0.523173  6 Cl px         
+    23      0.511484  5 H  s                 36     -0.511544  6 Cl py         
+    32      0.492292  6 Cl py                21     -0.212202  4 H  s          
+    37      0.203856  6 Cl pz                33     -0.193966  6 Cl pz         
 
- Vector   28  Occ=0.000000D+00  E= 9.325287D-01
-              MO Center=  1.8D-03, -4.0D-01, -5.2D-02, r^2= 3.6D+00
+ Vector   28  Occ=0.000000D+00  E= 9.310569D-01
+              MO Center= -2.4D-02, -2.8D-01, -3.9D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.043737  1 C  pz                36     -0.875379  6 Cl py         
-    32      0.831065  6 Cl py                 5     -0.489603  1 C  pz         
-    21      0.432838  4 H  s                 37     -0.419003  6 Cl pz         
-    33      0.394478  6 Cl pz                34     -0.373204  6 Cl s          
-    30      0.345582  6 Cl s                 28     -0.234705  6 Cl py         
+     9      1.114348  1 C  pz                36     -0.781152  6 Cl py         
+    32      0.738656  6 Cl py                 5     -0.530482  1 C  pz         
+    37     -0.477520  6 Cl pz                21      0.468158  4 H  s          
+    33      0.450133  6 Cl pz                34     -0.339193  6 Cl s          
+    30      0.312920  6 Cl s                 28     -0.208439  6 Cl py         
 
 
  center of mass
  --------------
- x =   0.24542048 y =   0.31567816 z =   0.49069031
+ x =   0.24543552 y =   0.31563908 z =   0.49068873
 
  moments of inertia (a.u.)
  ------------------
-         897.760029474952          82.189657516132          -3.566621743229
-          82.189657516132          42.452618517064         -51.333502667271
-          -3.566621743229         -51.333502667271         891.245659546400
+         897.856357826621          82.201076052938          -3.567975456611
+          82.201076052938          42.464256241543         -51.341291722206
+          -3.567975456611         -51.341291722206         891.333134859326
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.35   1.99  0.44  1.47  1.10  1.34
+    1 C    6     6.34   1.99  0.44  1.47  1.10  1.34
     2 F    9     9.67   1.98  0.43  2.45  1.57  3.24
     3 H    1     0.68   0.54  0.14
     4 H    1     0.72   0.48  0.24
-    5 H    1     0.71   0.48  0.23
+    5 H    1     0.72   0.48  0.23
     6 Cl  17    17.87   2.00  1.96  5.91  1.05  2.94  0.98  3.03
 
        Multipole analysis of the density wrt the origin
@@ -16297,19 +15947,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.804016      0.000000      7.589852
-     1   0 1 0     -0.167015      0.000000     11.888242
-     1   0 0 1     -1.489619      0.000000     15.499274
+     1   1 0 0     -0.801871      0.000000      7.590347
+     1   0 1 0     -0.157185      0.000000     11.886862
+     1   0 0 1     -1.491602      0.000000     15.499200
 
-     2   2 0 0    -19.783395      0.000000     13.648427
-     2   1 1 0      1.696301      0.000000    -37.601866
-     2   1 0 1     -0.259031      0.000000      5.806498
-     2   0 2 0    -46.198810      0.000000    425.452610
-     2   0 1 1     -3.192251      0.000000     28.270373
-     2   0 0 2    -20.595613      0.000000     22.534201
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -19.789324      0.000000     13.649175
+     2   1 1 0      1.698457      0.000000    -37.607611
+     2   1 0 1     -0.260470      0.000000      5.807075
+     2   0 2 0    -46.190046      0.000000    425.493175
+     2   0 1 1     -3.198037      0.000000     28.273083
+     2   0 0 2    -20.593793      0.000000     22.538984
 
                               NWChem Gradients Module
                               -----------------------
@@ -16326,42 +15973,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.362743   1.658315  -0.324620    0.049974   0.035171   0.097197
-   2 F      -0.018868   5.302752   1.174980    0.012790   0.016454   0.026400
-   3 H       0.445364   2.136575   1.164510   -0.072129  -0.019802  -0.129018
-   4 H       0.645572   1.361980  -2.031950   -0.004561  -0.018709   0.007616
-   5 H      -2.239085   0.964480  -0.361898    0.014425  -0.016231  -0.002756
-   6 Cl      0.652016  -2.955850   0.476560   -0.000499   0.003117   0.000561
+   1 C      -0.362783   1.658632  -0.324938    0.050972   0.034144   0.098738
+   2 F      -0.018865   5.302864   1.175147    0.012688   0.015846   0.025384
+   3 H       0.445313   2.136430   1.164443   -0.072212  -0.019429  -0.129187
+   4 H       0.645555   1.361995  -2.031991   -0.004715  -0.018637   0.007661
+   5 H      -2.239021   0.964422  -0.361650    0.014052  -0.016230  -0.002900
+   6 Cl      0.652058  -2.956091   0.476571   -0.000785   0.004307   0.000303
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     5
- neb: final energy  -595.62194145558499     
+ neb: final energy  -595.62243569773898     
  neb: running bead                     6
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.38846822    1.49306267   -0.40644135     2.000
+     2    0.14028116    5.39196400    1.47218501     1.720
+     3    0.35032683    2.21970312    1.02793830     1.300
+     4    0.60797613    1.26166869   -2.12818235     1.300
+     5   -2.28627930    0.86775420   -0.46188704     1.300
+     6    0.69841992   -2.76590125    0.59396839     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     20,     0 )       0
+    2 (     25,     0 )       0
+    3 (      8,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     27,     0 )       0
+ number of -cosmo- surface points =      109
+ molecular surface =    108.674 angstrom**2
+ molecular volume  =     67.480 angstrom**3
+ G(cav/disp)       =      1.403 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -16370,31 +16043,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.38855365    1.49333258   -0.40641991     2.000
-     2    0.14042286    5.39179932    1.47230288     1.720
-     3    0.35029740    2.21997006    1.02793749     1.300
-     4    0.60797383    1.26154978   -2.12827042     1.300
-     5   -2.28631622    0.86779164   -0.46222968     1.300
-     6    0.69843229   -2.76619195    0.59426060     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   194 )     194
-    2 (     26,   446 )     446
-    3 (      7,    38 )      38
-    4 (     11,   146 )     146
-    5 (     14,   143 )     143
-    6 (     28,   475 )     475
- number of -cosmo- surface points =      107
- molecular surface =     91.190 angstrom**2
- molecular volume  =     56.497 angstrom**3
- G(cav/disp)       =      1.316 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -16430,7 +16078,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at      35.7s
+ Forming initial guess at      42.9s
 
 
  Loading old vectors from job with title :
@@ -16438,7 +16086,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at      35.7s
+ Starting SCF solution at      42.9s
 
 
 
@@ -16452,277 +16100,264 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.897D+04 #integrals = 1.766D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6129833969  4.29D-02  1.22D-02     35.2
-                 2     -595.6131206842  9.65D-04  5.57D-04     35.2
-                 3     -595.6131205547  1.40D-04  8.69D-05     35.3
-                 4     -595.6131210479  2.31D-05  1.32D-05     35.4
-                 5     -595.6131207429  3.25D-06  1.53D-06     35.5
-                 6     -595.6131208800  8.22D-07  3.75D-07     35.5
+                 1     -595.6132850847  4.32D-02  1.23D-02     43.0
+                 2     -595.6134253322  9.18D-04  5.34D-04     43.1
+                 3     -595.6134255603  1.34D-04  8.49D-05     43.3
+                 4     -595.6134255648  2.40D-05  1.44D-05     43.6
+                 5     -595.6134255669  4.42D-06  2.58D-06     43.8
+                 6     -595.6134255609  8.29D-07  4.92D-07     43.9
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6131208800
- (electrostatic) solvation energy =       595.6131208800 (******** kcal/mol)
+                 sol phase energy =      -595.6134255609
+ (electrostatic) solvation energy =       595.6134255609 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.613120880043
-      One-electron energy =  -1000.858829417826
-      Two-electron energy =    318.427892340696
- Nuclear repulsion energy =     80.395838547881
-             COSMO energy =      6.421977649205
+         Total SCF energy =   -595.613425560914
+      One-electron energy =  -1000.936609538372
+      Two-electron energy =    318.435092734666
+ Nuclear repulsion energy =     80.399194438627
+             COSMO energy =      6.488896804165
 
-        Time for solution =      0.5s
+        Time for solution =      1.0s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0214
-    2  -25.8539
-    3  -11.2471
-    4  -10.4107
-    5   -7.8740
-    6   -7.8726
-    7   -7.8726
-    8   -1.2753
-    9   -1.0163
-   10   -0.9440
-   11   -0.6692
-   12   -0.6241
-   13   -0.4204
-   14   -0.3988
-   15   -0.3977
-   16   -0.3807
-   17   -0.3762
-   18   -0.3463
-   19    0.1043
-   20    0.3038
-   21    0.3462
-   22    0.4529
-   23    0.7348
-   24    0.8167
-   25    0.8294
-   26    0.9146
-   27    0.9277
-   28    0.9312
+    1 -104.0234
+    2  -25.8552
+    3  -11.2487
+    4  -10.4127
+    5   -7.8760
+    6   -7.8746
+    7   -7.8746
+    8   -1.2766
+    9   -1.0184
+   10   -0.9458
+   11   -0.6709
+   12   -0.6257
+   13   -0.4223
+   14   -0.4009
+   15   -0.3998
+   16   -0.3822
+   17   -0.3776
+   18   -0.3478
+   19    0.1027
+   20    0.3027
+   21    0.3451
+   22    0.4514
+   23    0.7331
+   24    0.8146
+   25    0.8276
+   26    0.9127
+   27    0.9267
+   28    0.9294
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.275276D+00
+ Vector    8  Occ=2.000000D+00  E=-1.276607D+00
               MO Center=  7.3D-02,  2.8D+00,  7.7D-01, r^2= 4.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.820004  2 F  s                 10     -0.251893  2 F  s          
-    11      0.230583  2 F  s          
+    15      0.820047  2 F  s                 10     -0.251902  2 F  s          
+    11      0.230588  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.016332D+00
-              MO Center=  1.2D-01, -4.5D-01,  8.3D-02, r^2= 2.1D+00
+ Vector    9  Occ=2.000000D+00  E=-1.018401D+00
+              MO Center=  1.2D-01, -4.6D-01,  8.4D-02, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.423614  6 Cl s                  6      0.400233  1 C  s          
-    34      0.380396  6 Cl s                 26     -0.344047  6 Cl s          
-     2      0.150278  1 C  s          
+    30      0.424456  6 Cl s                  6      0.399007  1 C  s          
+    34      0.381412  6 Cl s                 26     -0.344809  6 Cl s          
 
- Vector   10  Occ=2.000000D+00  E=-9.440221D-01
-              MO Center=  5.8D-02, -1.8D-01,  3.8D-02, r^2= 2.5D+00
+ Vector   10  Occ=2.000000D+00  E=-9.457791D-01
+              MO Center=  5.6D-02, -1.8D-01,  3.6D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.471263  1 C  s                 34     -0.403335  6 Cl s          
-    30     -0.374718  6 Cl s                 26      0.316386  6 Cl s          
-     2      0.185503  1 C  s                  1     -0.165017  1 C  s          
+     6      0.472606  1 C  s                 34     -0.402522  6 Cl s          
+    30     -0.373654  6 Cl s                 26      0.315539  6 Cl s          
+     2      0.185898  1 C  s                  1     -0.165418  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.691809D-01
-              MO Center= -1.6D-01,  9.0D-01, -9.1D-02, r^2= 1.2D+00
+ Vector   11  Occ=2.000000D+00  E=-6.709482D-01
+              MO Center= -1.6D-01,  9.0D-01, -8.9D-02, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.350273  1 C  pz                19      0.258436  3 H  s          
-     9      0.251344  1 C  pz                 3      0.189814  1 C  px         
-     4      0.159324  1 C  py         
+     5      0.350025  1 C  pz                19      0.258548  3 H  s          
+     9      0.252257  1 C  pz                 3      0.190198  1 C  px         
+     4      0.159584  1 C  py         
 
- Vector   12  Occ=2.000000D+00  E=-6.240531D-01
+ Vector   12  Occ=2.000000D+00  E=-6.256675D-01
               MO Center= -2.9D-01,  6.8D-01, -4.1D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.351673  1 C  px                 7      0.257607  1 C  px         
-    21      0.234153  4 H  s                 23     -0.228924  5 H  s          
-     5     -0.211101  1 C  pz                22      0.163181  4 H  s          
-    24     -0.159447  5 H  s                  9     -0.155017  1 C  pz         
+     3      0.351539  1 C  px                 7      0.256355  1 C  px         
+    21      0.234722  4 H  s                 23     -0.228940  5 H  s          
+     5     -0.211555  1 C  pz                22      0.163113  4 H  s          
+    24     -0.160174  5 H  s                  9     -0.155542  1 C  pz         
 
- Vector   13  Occ=2.000000D+00  E=-4.204415D-01
-              MO Center=  2.4D-01, -4.8D-01,  3.0D-01, r^2= 3.9D+00
+ Vector   13  Occ=2.000000D+00  E=-4.222942D-01
+              MO Center=  2.4D-01, -4.9D-01,  3.0D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.457871  6 Cl py                36      0.436738  6 Cl py         
-    28     -0.218000  6 Cl py                 8     -0.176554  1 C  py         
-    17      0.176572  2 F  py         
+    32      0.458506  6 Cl py                36      0.437407  6 Cl py         
+    28     -0.218293  6 Cl py                 8     -0.176064  1 C  py         
+    17      0.175105  2 F  py         
 
- Vector   14  Occ=2.000000D+00  E=-3.988165D-01
+ Vector   14  Occ=2.000000D+00  E=-4.008744D-01
               MO Center=  3.6D-01, -1.4D+00,  3.2D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.489660  6 Cl pz                37      0.486023  6 Cl pz         
-    31      0.264233  6 Cl px                35      0.262344  6 Cl px         
-    29     -0.231293  6 Cl pz         
+    33      0.503909  6 Cl pz                37      0.500268  6 Cl pz         
+    29     -0.238026  6 Cl pz                31      0.237256  6 Cl px         
+    35      0.235515  6 Cl px         
 
- Vector   15  Occ=2.000000D+00  E=-3.976696D-01
+ Vector   15  Occ=2.000000D+00  E=-3.997861D-01
               MO Center=  3.6D-01, -1.4D+00,  3.1D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.492339  6 Cl px                35      0.488383  6 Cl px         
-    33     -0.277434  6 Cl pz                37     -0.275198  6 Cl pz         
-    27     -0.232384  6 Cl px         
+    31      0.505861  6 Cl px                35      0.501806  6 Cl px         
+    33     -0.250711  6 Cl pz                37     -0.248859  6 Cl pz         
+    27     -0.238774  6 Cl px         
 
- Vector   16  Occ=2.000000D+00  E=-3.807170D-01
-              MO Center=  7.4D-02,  2.8D+00,  7.7D-01, r^2= 6.1D-01
+ Vector   16  Occ=2.000000D+00  E=-3.821691D-01
+              MO Center=  7.4D-02,  2.8D+00,  7.7D-01, r^2= 6.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.547179  2 F  px                12      0.439977  2 F  px         
-    18     -0.314919  2 F  pz                14     -0.253253  2 F  pz         
+    16      0.551069  2 F  px                12      0.442988  2 F  px         
+    18     -0.308923  2 F  pz                14     -0.248524  2 F  pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.762331D-01
-              MO Center=  8.1D-02,  2.7D+00,  7.6D-01, r^2= 9.3D-01
+ Vector   17  Occ=2.000000D+00  E=-3.775821D-01
+              MO Center=  8.0D-02,  2.7D+00,  7.6D-01, r^2= 9.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.456675  2 F  pz                14      0.365710  2 F  pz         
-    16      0.303147  2 F  px                17     -0.284260  2 F  py         
-    20      0.266672  3 H  s                 12      0.244271  2 F  px         
-    13     -0.238132  2 F  py                 6     -0.215178  1 C  s          
+    18      0.460719  2 F  pz                14      0.369002  2 F  pz         
+    16      0.297071  2 F  px                17     -0.284888  2 F  py         
+    20      0.266712  3 H  s                 12      0.239364  2 F  px         
+    13     -0.238632  2 F  py                 6     -0.215154  1 C  s          
 
- Vector   18  Occ=2.000000D+00  E=-3.463407D-01
-              MO Center=  1.3D-01,  1.9D+00,  6.6D-01, r^2= 3.6D+00
+ Vector   18  Occ=2.000000D+00  E=-3.477725D-01
+              MO Center=  1.3D-01,  2.0D+00,  6.7D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.493287  2 F  py                13      0.397072  2 F  py         
-    36     -0.282618  6 Cl py                18      0.257395  2 F  pz         
-    32     -0.244981  6 Cl py                14      0.203319  2 F  pz         
-     6      0.176362  1 C  s          
+    17      0.493724  2 F  py                13      0.397457  2 F  py         
+    36     -0.280979  6 Cl py                18      0.258929  2 F  pz         
+    32     -0.243447  6 Cl py                14      0.204645  2 F  pz         
+     6      0.176485  1 C  s          
 
- Vector   19  Occ=0.000000D+00  E= 1.042599D-01
+ Vector   19  Occ=0.000000D+00  E= 1.027261D-01
               MO Center= -1.4D-01,  6.3D-01, -1.2D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.704356  1 C  py                 4      0.410887  1 C  py         
-    36      0.351119  6 Cl py                32      0.215566  6 Cl py         
-     7     -0.188086  1 C  px                 9     -0.166081  1 C  pz         
+     8      0.704738  1 C  py                 4      0.411036  1 C  py         
+    36      0.350803  6 Cl py                32      0.215754  6 Cl py         
+     7     -0.188387  1 C  px                 9     -0.164208  1 C  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.037761D-01
+ Vector   20  Occ=0.000000D+00  E= 3.026598D-01
               MO Center= -4.3D-01,  5.4D-01, -7.0D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.096171  1 C  s                 22     -1.392398  4 H  s          
-    24     -1.378998  5 H  s                  9     -0.552884  1 C  pz         
-     8     -0.307294  1 C  py                 7     -0.267952  1 C  px         
-    20     -0.244613  3 H  s          
+     6      2.096931  1 C  s                 22     -1.392581  4 H  s          
+    24     -1.377081  5 H  s                  9     -0.552191  1 C  pz         
+     8     -0.305527  1 C  py                 7     -0.265800  1 C  px         
+    20     -0.246705  3 H  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.461855D-01
+ Vector   21  Occ=0.000000D+00  E= 3.450869D-01
               MO Center= -4.5D-01,  5.6D-01, -6.7D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.552932  5 H  s                 22      1.537023  4 H  s          
-     7     -1.233789  1 C  px                 9      0.714867  1 C  pz         
-     3     -0.260361  1 C  px                 8     -0.166279  1 C  py         
-     5      0.151226  1 C  pz         
+    24     -1.553031  5 H  s                 22      1.536290  4 H  s          
+     7     -1.233267  1 C  px                 9      0.714678  1 C  pz         
+     3     -0.260985  1 C  px                 8     -0.166465  1 C  py         
+     5      0.151349  1 C  pz         
 
- Vector   22  Occ=0.000000D+00  E= 4.529347D-01
+ Vector   22  Occ=0.000000D+00  E= 4.513518D-01
               MO Center=  2.6D-01,  1.2D+00,  6.8D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.845870  3 H  s                  6     -1.444437  1 C  s          
-     9     -1.402187  1 C  pz                 7     -0.736492  1 C  px         
-     8     -0.684069  1 C  py                24     -0.484177  5 H  s          
-    22     -0.450065  4 H  s                 15     -0.279515  2 F  s          
-    17      0.246954  2 F  py                 5     -0.174847  1 C  pz         
+    20      2.845904  3 H  s                  6     -1.442965  1 C  s          
+     9     -1.403633  1 C  pz                 7     -0.736678  1 C  px         
+     8     -0.684548  1 C  py                24     -0.484700  5 H  s          
+    22     -0.451259  4 H  s                 15     -0.279340  2 F  s          
+    17      0.246843  2 F  py                 5     -0.174299  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.348066D-01
+ Vector   23  Occ=0.000000D+00  E= 7.330840D-01
               MO Center=  4.5D-01, -1.7D+00,  4.0D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.729656  6 Cl s                 34     -1.613086  6 Cl s          
-    26     -0.407640  6 Cl s                 32     -0.350704  6 Cl py         
-     6     -0.310026  1 C  s                 36      0.308961  6 Cl py         
-    20      0.161084  3 H  s          
+    30      1.731164  6 Cl s                 34     -1.614836  6 Cl s          
+    26     -0.407924  6 Cl s                 32     -0.348917  6 Cl py         
+     6     -0.310445  1 C  s                 36      0.307038  6 Cl py         
+    20      0.161360  3 H  s          
 
- Vector   24  Occ=0.000000D+00  E= 8.167401D-01
-              MO Center=  1.3D-01, -7.1D-01,  8.5D-02, r^2= 3.0D+00
+ Vector   24  Occ=0.000000D+00  E= 8.146233D-01
+              MO Center=  1.3D-01, -7.1D-01,  8.6D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.840263  6 Cl pz                 9      0.831867  1 C  pz         
-    37      0.730133  6 Cl pz                32     -0.418642  6 Cl py         
-     8      0.402123  1 C  py                36      0.381985  6 Cl py         
-    19     -0.376040  3 H  s                  7      0.371807  1 C  px         
-    20     -0.365879  3 H  s                 31     -0.342876  6 Cl px         
+    33     -0.847605  6 Cl pz                 9      0.836490  1 C  pz         
+    37      0.736580  6 Cl pz                32     -0.412685  6 Cl py         
+     8      0.399229  1 C  py                19     -0.374679  3 H  s          
+    36      0.376413  6 Cl py                20     -0.363596  3 H  s          
+     7      0.361397  1 C  px                31     -0.331678  6 Cl px         
 
- Vector   25  Occ=0.000000D+00  E= 8.294019D-01
-              MO Center=  2.5D-01, -8.4D-01,  2.1D-01, r^2= 2.9D+00
+ Vector   25  Occ=0.000000D+00  E= 8.275832D-01
+              MO Center=  2.6D-01, -8.5D-01,  2.1D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.939655  6 Cl px                35     -0.839965  6 Cl px         
-     7     -0.644852  1 C  px                33     -0.464470  6 Cl pz         
-    37      0.417523  6 Cl pz                 3      0.293061  1 C  px         
-     9      0.289489  1 C  pz                23     -0.285958  5 H  s          
-    21      0.274835  4 H  s                 27     -0.274195  6 Cl px         
+    31      0.948058  6 Cl px                35     -0.848055  6 Cl px         
+     7     -0.644345  1 C  px                33     -0.453364  6 Cl pz         
+    37      0.407996  6 Cl pz                 3      0.291483  1 C  px         
+    23     -0.286080  5 H  s                  9      0.275501  1 C  pz         
+    27     -0.276611  6 Cl px                21      0.269929  4 H  s          
 
- Vector   26  Occ=0.000000D+00  E= 9.145927D-01
-              MO Center=  2.0D-01, -7.9D-01,  1.3D-01, r^2= 3.2D+00
+ Vector   26  Occ=0.000000D+00  E= 9.126668D-01
+              MO Center=  1.9D-01, -8.0D-01,  1.4D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.949188  6 Cl py                32     -0.842736  6 Cl py         
-     8      0.639631  1 C  py                34      0.587732  6 Cl s          
-    37     -0.577467  6 Cl pz                33      0.534354  6 Cl pz         
-    30     -0.501419  6 Cl s                 35     -0.495218  6 Cl px         
-    31      0.454154  6 Cl px                19     -0.339681  3 H  s          
+    36      0.963936  6 Cl py                32     -0.855896  6 Cl py         
+     8      0.634658  1 C  py                34      0.589937  6 Cl s          
+    37     -0.579652  6 Cl pz                33      0.535918  6 Cl pz         
+    30     -0.502605  6 Cl s                 35     -0.475395  6 Cl px         
+    31      0.435818  6 Cl px                19     -0.335884  3 H  s          
 
- Vector   27  Occ=0.000000D+00  E= 9.277459D-01
-              MO Center=  1.3D-02,  2.4D-01,  1.5D-02, r^2= 3.4D+00
+ Vector   27  Occ=0.000000D+00  E= 9.266647D-01
+              MO Center=  1.3D-02,  2.6D-01,  1.2D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.198373  1 C  px                 3     -0.626272  1 C  px         
-    35     -0.628444  6 Cl px                31      0.561035  6 Cl px         
-    23      0.463343  5 H  s                  9     -0.439045  1 C  pz         
-    21     -0.347655  4 H  s                 37      0.304538  6 Cl pz         
-    33     -0.272695  6 Cl pz                 5      0.247984  1 C  pz         
+     7      1.196712  1 C  px                35     -0.635297  6 Cl px         
+     3     -0.625862  1 C  px                31      0.566147  6 Cl px         
+     9     -0.456393  1 C  pz                23      0.457340  5 H  s          
+    21     -0.359623  4 H  s                 37      0.297679  6 Cl pz         
+    33     -0.265976  6 Cl pz                 5      0.255262  1 C  pz         
 
- Vector   28  Occ=0.000000D+00  E= 9.311596D-01
-              MO Center= -9.7D-02, -4.5D-02, -1.2D-01, r^2= 3.4D+00
+ Vector   28  Occ=0.000000D+00  E= 9.293691D-01
+              MO Center= -9.3D-02, -4.7D-02, -1.2D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.271568  1 C  pz                36     -0.654225  6 Cl py         
-     5     -0.599803  1 C  pz                32      0.550713  6 Cl py         
-    37     -0.545887  6 Cl pz                33      0.497629  6 Cl pz         
-     7      0.480480  1 C  px                21      0.352342  4 H  s          
-    34     -0.343321  6 Cl s                 19     -0.302301  3 H  s          
+     9      1.263572  1 C  pz                36     -0.650562  6 Cl py         
+     5     -0.595921  1 C  pz                32      0.548166  6 Cl py         
+    37     -0.546309  6 Cl pz                 7      0.501959  1 C  px         
+    33      0.498017  6 Cl pz                21      0.344002  4 H  s          
+    34     -0.337394  6 Cl s                 19     -0.305323  3 H  s          
 
 
  center of mass
  --------------
- x =   0.30569476 y =   0.40597261 z =   0.61312851
+ x =   0.30566533 y =   0.40611565 z =   0.61295051
 
  moments of inertia (a.u.)
  ------------------
-         878.030268037506          69.143173335348          -7.529637298106
-          69.143173335348          53.984964775827         -68.066919265578
-          -7.529637298106         -68.066919265578         861.168475186892
+         877.984962419077          69.148191195360          -7.521920526550
+          69.148191195360          53.979738005738         -68.093523740595
+          -7.521920526550         -68.093523740595         861.126272917731
 
   Mulliken analysis of the total density
   --------------------------------------
@@ -16733,7 +16368,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     2 F    9     9.78   1.98  0.42  2.47  1.58  3.34
     3 H    1     0.67   0.52  0.15
     4 H    1     0.71   0.48  0.23
-    5 H    1     0.71   0.48  0.23
+    5 H    1     0.71   0.48  0.22
     6 Cl  17    17.75   2.00  1.96  5.91  1.07  2.94  0.96  2.92
 
        Multipole analysis of the density wrt the origin
@@ -16743,19 +16378,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.933081      0.000000      9.477788
-     1   0 1 0     -1.356166      0.000000     14.810238
-     1   0 0 1     -1.982203      0.000000     19.352074
+     1   1 0 0     -0.929468      0.000000      9.476883
+     1   0 1 0     -1.352211      0.000000     14.814857
+     1   0 0 1     -1.980901      0.000000     19.346348
 
-     2   2 0 0    -19.619210      0.000000     15.095623
-     2   1 1 0      0.707259      0.000000    -29.950621
-     2   1 0 1     -0.491394      0.000000      9.987018
-     2   0 2 0    -48.153160      0.000000    412.377494
-     2   0 1 1     -5.422992      0.000000     39.054425
-     2   0 0 2    -21.318245      0.000000     32.303468
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -19.618847      0.000000     15.094428
+     2   1 1 0      0.710564      0.000000    -29.951697
+     2   1 0 1     -0.492732      0.000000      9.980518
+     2   0 2 0    -48.139762      0.000000    412.360352
+     2   0 1 1     -5.428827      0.000000     39.067931
+     2   0 0 2    -21.316240      0.000000     32.293856
 
                               NWChem Gradients Module
                               -----------------------
@@ -16772,42 +16404,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.388554   1.493333  -0.406420    0.043721   0.093488   0.099347
-   2 F       0.140423   5.391799   1.472303    0.004739   0.005522   0.010090
-   3 H       0.350297   2.219970   1.027937   -0.060187  -0.062298  -0.119667
-   4 H       0.607974   1.261550  -2.128270   -0.003536  -0.015601   0.009601
-   5 H      -2.286316   0.867792  -0.462230    0.014249  -0.013871  -0.000519
-   6 Cl      0.698432  -2.766192   0.594261    0.001013  -0.007239   0.001149
+   1 C      -0.388468   1.493063  -0.406441    0.044432   0.092550   0.100910
+   2 F       0.140281   5.391964   1.472185    0.005117   0.004340   0.009313
+   3 H       0.350327   2.219703   1.027938   -0.060744  -0.061877  -0.120099
+   4 H       0.607976   1.261669  -2.128182   -0.003840  -0.015734   0.009144
+   5 H      -2.286279   0.867754  -0.461887    0.014150  -0.013794  -0.000637
+   6 Cl      0.698420  -2.765901   0.593968    0.000885  -0.005484   0.001368
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
+                 |  CPU   |       0.00   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
+                 |  WALL  |       0.00   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     6
- neb: final energy  -595.61312088004331     
+ neb: final energy  -595.61342556091427     
  neb: running bead                     7
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.41334549    1.33355276   -0.48463870     2.000
+     2    0.30021942    5.47927416    1.76994609     1.720
+     3    0.25337431    2.29949350    0.88722293     1.300
+     4    0.56997617    1.16034101   -2.22445976     1.300
+     5   -2.33321037    0.77018602   -0.56274327     1.300
+     6    0.74524248   -2.57459602    0.71225366     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     19,     0 )       0
+    2 (     27,     0 )       0
+    3 (      8,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     27,     0 )       0
+ number of -cosmo- surface points =      110
+ molecular surface =    105.414 angstrom**2
+ molecular volume  =     65.391 angstrom**3
+ G(cav/disp)       =      1.387 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -16816,31 +16474,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.41332879    1.33500967   -0.48521124     2.000
-     2    0.30051777    5.47917703    1.77079455     1.720
-     3    0.25325609    2.29999263    0.88708335     1.300
-     4    0.56990820    1.16000426   -2.22489440     1.300
-     5   -2.33331516    0.77013153   -0.56316570     1.300
-     6    0.74521840   -2.57606369    0.71297440     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   193 )     193
-    2 (     28,   461 )     461
-    3 (      5,    24 )      24
-    4 (     12,   147 )     147
-    5 (     14,   143 )     143
-    6 (     27,   466 )     466
- number of -cosmo- surface points =      108
- molecular surface =     90.809 angstrom**2
- molecular volume  =     56.249 angstrom**3
- G(cav/disp)       =      1.314 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -16876,7 +16509,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at      36.7s
+ Forming initial guess at      44.1s
 
 
  Loading old vectors from job with title :
@@ -16884,7 +16517,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at      36.7s
+ Starting SCF solution at      44.2s
 
 
 
@@ -16898,276 +16531,263 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.878D+04 #integrals = 1.761D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6213190748  3.90D-02  1.17D-02     36.2
-                 2     -595.6214286725  7.00D-04  3.17D-04     36.2
-                 3     -595.6214296721  1.04D-04  8.08D-05     36.3
-                 4     -595.6214296921  1.85D-05  1.47D-05     36.4
-                 5     -595.6214298759  4.67D-06  2.78D-06     36.4
-                 6     -595.6214296419  1.94D-06  8.70D-07     36.5
-                 7     -595.6214297535  4.46D-07  2.67D-07     36.6
+                 1     -595.6224070410  3.90D-02  1.20D-02     44.2
+                 2     -595.6225189596  6.78D-04  2.62D-04     44.3
+                 3     -595.6225190766  9.82D-05  7.49D-05     44.5
+                 4     -595.6225190803  2.08D-05  1.72D-05     44.7
+                 5     -595.6225190785  4.55D-06  3.84D-06     44.9
+                 6     -595.6225190745  9.93D-07  8.41D-07     45.0
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6214297535
- (electrostatic) solvation energy =       595.6214297535 (******** kcal/mol)
+                 sol phase energy =      -595.6225190745
+ (electrostatic) solvation energy =       595.6225190745 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.621429753523
-      One-electron energy =  -1001.495896701032
-      Two-electron energy =    318.730349032131
- Nuclear repulsion energy =     80.746209964227
-             COSMO energy =      6.397907951151
+         Total SCF energy =   -595.622519074474
+      One-electron energy =  -1001.602482534228
+      Two-electron energy =    318.753166399768
+ Nuclear repulsion energy =     80.769272838273
+             COSMO energy =      6.457524221714
 
-        Time for solution =      0.5s
+        Time for solution =      0.9s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0436
-    2  -25.8177
-    3  -11.2383
-    4  -10.4334
-    5   -7.8968
-    6   -7.8949
-    7   -7.8948
-    8   -1.2453
-    9   -1.0373
-   10   -0.9402
-   11   -0.6570
-   12   -0.6201
-   13   -0.4339
-   14   -0.4142
-   15   -0.4127
-   16   -0.3529
-   17   -0.3505
-   18   -0.3339
-   19    0.1098
-   20    0.3039
-   21    0.3451
-   22    0.4879
-   23    0.7312
-   24    0.8092
-   25    0.8208
-   26    0.8942
-   27    0.9299
-   28    0.9334
+    1 -104.0451
+    2  -25.8201
+    3  -11.2392
+    4  -10.4350
+    5   -7.8984
+    6   -7.8964
+    7   -7.8964
+    8   -1.2478
+    9   -1.0388
+   10   -0.9413
+   11   -0.6579
+   12   -0.6210
+   13   -0.4355
+   14   -0.4157
+   15   -0.4145
+   16   -0.3556
+   17   -0.3531
+   18   -0.3363
+   19    0.1088
+   20    0.3033
+   21    0.3444
+   22    0.4867
+   23    0.7299
+   24    0.8082
+   25    0.8194
+   26    0.8926
+   27    0.9292
+   28    0.9325
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.245273D+00
+ Vector    8  Occ=2.000000D+00  E=-1.247847D+00
               MO Center=  1.6D-01,  2.9D+00,  9.3D-01, r^2= 4.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.823843  2 F  s                 10     -0.252407  2 F  s          
-    11      0.229354  2 F  s          
+    15      0.823920  2 F  s                 10     -0.252416  2 F  s          
+    11      0.229330  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.037309D+00
-              MO Center=  1.8D-01, -6.3D-01,  1.5D-01, r^2= 1.8D+00
+ Vector    9  Occ=2.000000D+00  E=-1.038801D+00
+              MO Center=  1.8D-01, -6.4D-01,  1.5D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.464274  6 Cl s                 34      0.406302  6 Cl s          
-    26     -0.374851  6 Cl s                  6      0.364517  1 C  s          
+    30      0.465224  6 Cl s                 34      0.407550  6 Cl s          
+    26     -0.375718  6 Cl s                  6      0.362796  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.402407D-01
-              MO Center= -1.0D-02,  3.0D-02, -3.6D-02, r^2= 2.3D+00
+ Vector   10  Occ=2.000000D+00  E=-9.413176D-01
+              MO Center= -1.3D-02,  3.7D-02, -3.8D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.526648  1 C  s                 34     -0.365680  6 Cl s          
-    30     -0.334250  6 Cl s                 26      0.280923  6 Cl s          
-     2      0.193868  1 C  s                  1     -0.178232  1 C  s          
+     6      0.527931  1 C  s                 34     -0.364339  6 Cl s          
+    30     -0.332861  6 Cl s                 26      0.279751  6 Cl s          
+     2      0.194194  1 C  s                  1     -0.178603  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.570288D-01
+ Vector   11  Occ=2.000000D+00  E=-6.578767D-01
               MO Center= -1.7D-01,  8.2D-01, -1.3D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.335761  1 C  pz                19      0.256796  3 H  s          
-     9      0.255320  1 C  pz                 4      0.192819  1 C  py         
-     3      0.177833  1 C  px         
+     5      0.335155  1 C  pz                19      0.256840  3 H  s          
+     9      0.254502  1 C  pz                 4      0.193002  1 C  py         
+     3      0.178473  1 C  px         
 
- Vector   12  Occ=2.000000D+00  E=-6.201417D-01
+ Vector   12  Occ=2.000000D+00  E=-6.210286D-01
               MO Center= -3.0D-01,  5.9D-01, -4.5D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.346635  1 C  px                 7      0.258759  1 C  px         
-    21      0.232392  4 H  s                 23     -0.225993  5 H  s          
-     5     -0.208713  1 C  pz                22      0.164277  4 H  s          
-    24     -0.160000  5 H  s                  9     -0.156134  1 C  pz         
+     3      0.346288  1 C  px                 7      0.257334  1 C  px         
+    21      0.232835  4 H  s                 23     -0.225704  5 H  s          
+     5     -0.209362  1 C  pz                22      0.163766  4 H  s          
+    24     -0.160992  5 H  s                  9     -0.157598  1 C  pz         
 
- Vector   13  Occ=2.000000D+00  E=-4.339037D-01
-              MO Center=  2.7D-01, -8.4D-01,  2.8D-01, r^2= 2.6D+00
+ Vector   13  Occ=2.000000D+00  E=-4.354691D-01
+              MO Center=  2.7D-01, -8.3D-01,  2.8D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.481933  6 Cl py                36      0.446958  6 Cl py         
-    28     -0.229092  6 Cl py                 8     -0.172185  1 C  py         
+    32      0.481583  6 Cl py                36      0.446033  6 Cl py         
+    28     -0.228890  6 Cl py                 8     -0.172269  1 C  py         
 
- Vector   14  Occ=2.000000D+00  E=-4.142498D-01
+ Vector   14  Occ=2.000000D+00  E=-4.157071D-01
               MO Center=  3.9D-01, -1.3D+00,  3.8D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.487035  6 Cl pz                37      0.468756  6 Cl pz         
-    31      0.271575  6 Cl px                35      0.261651  6 Cl px         
-    29     -0.228553  6 Cl pz         
+    33      0.513026  6 Cl pz                37      0.493618  6 Cl pz         
+    29     -0.240721  6 Cl pz                31      0.222724  6 Cl px         
+    35      0.214212  6 Cl px         
 
- Vector   15  Occ=2.000000D+00  E=-4.126668D-01
+ Vector   15  Occ=2.000000D+00  E=-4.144618D-01
               MO Center=  3.8D-01, -1.3D+00,  3.6D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.495808  6 Cl px                35      0.476883  6 Cl px         
-    33     -0.292824  6 Cl pz                37     -0.281457  6 Cl pz         
-    27     -0.232422  6 Cl px         
+    31      0.519129  6 Cl px                35      0.499653  6 Cl px         
+    27     -0.243395  6 Cl px                33     -0.244522  6 Cl pz         
+    37     -0.235429  6 Cl pz         
 
- Vector   16  Occ=2.000000D+00  E=-3.529116D-01
-              MO Center=  1.6D-01,  2.9D+00,  9.3D-01, r^2= 4.4D-01
+ Vector   16  Occ=2.000000D+00  E=-3.555510D-01
+              MO Center=  1.6D-01,  2.9D+00,  9.3D-01, r^2= 4.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.559807  2 F  px                12      0.444760  2 F  px         
-    18     -0.307589  2 F  pz                14     -0.244527  2 F  pz         
+    16      0.567271  2 F  px                12      0.450509  2 F  px         
+    18     -0.294367  2 F  pz                14     -0.234088  2 F  pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.504849D-01
+ Vector   17  Occ=2.000000D+00  E=-3.530665D-01
               MO Center=  1.6D-01,  2.9D+00,  9.3D-01, r^2= 6.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.505733  2 F  pz                14      0.398787  2 F  pz         
-    16      0.308873  2 F  px                12      0.244822  2 F  px         
-    17     -0.230076  2 F  py                20      0.193758  3 H  s          
-    13     -0.191201  2 F  py         
+    18      0.513638  2 F  pz                14      0.405029  2 F  pz         
+    16      0.295850  2 F  px                12      0.234396  2 F  px         
+    17     -0.229928  2 F  py                20      0.192204  3 H  s          
+    13     -0.191029  2 F  py         
 
- Vector   18  Occ=2.000000D+00  E=-3.338511D-01
+ Vector   18  Occ=2.000000D+00  E=-3.363210D-01
               MO Center=  1.6D-01,  2.6D+00,  8.6D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.544709  2 F  py                13      0.442524  2 F  py         
-     6      0.278376  1 C  s                 20     -0.265307  3 H  s          
-    18      0.233280  2 F  pz                14      0.187290  2 F  pz         
-     9      0.164985  1 C  pz                36     -0.153265  6 Cl py         
+    17      0.545019  2 F  py                13      0.442771  2 F  py         
+     6      0.278184  1 C  s                 20     -0.264840  3 H  s          
+    18      0.232987  2 F  pz                14      0.187084  2 F  pz         
+     9      0.164879  1 C  pz                36     -0.153691  6 Cl py         
 
- Vector   19  Occ=0.000000D+00  E= 1.097643D-01
+ Vector   19  Occ=0.000000D+00  E= 1.088129D-01
               MO Center= -1.0D-01,  3.4D-01, -1.3D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.741293  1 C  py                36      0.450124  6 Cl py         
-     4      0.378771  1 C  py                32      0.247626  6 Cl py         
-     7     -0.217041  1 C  px                 9     -0.210456  1 C  pz         
-    34      0.202058  6 Cl s                  6     -0.195726  1 C  s          
+     8      0.742612  1 C  py                36      0.451294  6 Cl py         
+     4      0.378335  1 C  py                32      0.247703  6 Cl py         
+     7     -0.217481  1 C  px                 9     -0.209380  1 C  pz         
+    34      0.203415  6 Cl s                  6     -0.198389  1 C  s          
 
- Vector   20  Occ=0.000000D+00  E= 3.038660D-01
-              MO Center= -4.7D-01,  4.8D-01, -7.5D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 3.032620D-01
+              MO Center= -4.7D-01,  4.8D-01, -7.4D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.064606  1 C  s                 22     -1.389727  4 H  s          
-    24     -1.392911  5 H  s                  9     -0.605680  1 C  pz         
-     7     -0.313469  1 C  px                 8     -0.254670  1 C  py         
-    20     -0.178410  3 H  s          
+     6      2.066589  1 C  s                 24     -1.394856  5 H  s          
+    22     -1.386623  4 H  s                  9     -0.603775  1 C  pz         
+     7     -0.313755  1 C  px                 8     -0.252743  1 C  py         
+    20     -0.181203  3 H  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.450786D-01
+ Vector   21  Occ=0.000000D+00  E= 3.444391D-01
               MO Center= -4.6D-01,  5.1D-01, -7.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.542838  4 H  s                 24     -1.543246  5 H  s          
-     7     -1.244533  1 C  px                 9      0.718692  1 C  pz         
-     3     -0.255043  1 C  px                 8     -0.164496  1 C  py         
+    22      1.544822  4 H  s                 24     -1.541792  5 H  s          
+     7     -1.244403  1 C  px                 9      0.719077  1 C  pz         
+     3     -0.255115  1 C  px                 8     -0.164525  1 C  py         
 
- Vector   22  Occ=0.000000D+00  E= 4.878726D-01
+ Vector   22  Occ=0.000000D+00  E= 4.866741D-01
               MO Center=  2.0D-01,  1.2D+00,  5.8D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.797225  3 H  s                  6     -1.443853  1 C  s          
-     9     -1.324973  1 C  pz                 8     -0.861397  1 C  py         
-     7     -0.659913  1 C  px                24     -0.441791  5 H  s          
-    22     -0.415189  4 H  s                 15     -0.322087  2 F  s          
-    17      0.305212  2 F  py                 5     -0.174285  1 C  pz         
+    20      2.796308  3 H  s                  6     -1.442107  1 C  s          
+     9     -1.324846  1 C  pz                 8     -0.861217  1 C  py         
+     7     -0.659399  1 C  px                24     -0.442688  5 H  s          
+    22     -0.415663  4 H  s                 15     -0.321880  2 F  s          
+    17      0.304830  2 F  py                 5     -0.174262  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.312214D-01
+ Vector   23  Occ=0.000000D+00  E= 7.298891D-01
               MO Center=  4.9D-01, -1.6D+00,  4.9D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.713432  6 Cl s                 34     -1.624666  6 Cl s          
-    26     -0.398523  6 Cl s                 32     -0.392560  6 Cl py         
-    36      0.322431  6 Cl py                 6     -0.287378  1 C  s          
-    20      0.175479  3 H  s          
+    30      1.714397  6 Cl s                 34     -1.626250  6 Cl s          
+    26     -0.398636  6 Cl s                 32     -0.392157  6 Cl py         
+    36      0.321322  6 Cl py                 6     -0.286924  1 C  s          
+    20      0.175155  3 H  s          
 
- Vector   24  Occ=0.000000D+00  E= 8.092181D-01
-              MO Center=  2.0D-01, -7.6D-01,  1.8D-01, r^2= 2.8D+00
+ Vector   24  Occ=0.000000D+00  E= 8.081625D-01
+              MO Center=  2.0D-01, -7.7D-01,  1.8D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.837221  6 Cl pz                37     -0.720255  6 Cl pz         
-     9     -0.660446  1 C  pz                32      0.507747  6 Cl py         
-    36     -0.483498  6 Cl py                 8     -0.457726  1 C  py         
-    19      0.355004  3 H  s                 31      0.349722  6 Cl px         
-    20      0.303785  3 H  s                 35     -0.293931  6 Cl px         
+    33      0.852800  6 Cl pz                37     -0.734535  6 Cl pz         
+     9     -0.663692  1 C  pz                32      0.503626  6 Cl py         
+    36     -0.480346  6 Cl py                 8     -0.453341  1 C  py         
+    19      0.352934  3 H  s                 31      0.322746  6 Cl px         
+    20      0.301299  3 H  s                  5      0.274424  1 C  pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.207865D-01
-              MO Center=  2.9D-01, -9.0D-01,  2.7D-01, r^2= 2.6D+00
+ Vector   25  Occ=0.000000D+00  E= 8.193531D-01
+              MO Center=  3.0D-01, -9.1D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.966036  6 Cl px                35     -0.867553  6 Cl px         
-     7     -0.526459  1 C  px                33     -0.497654  6 Cl pz         
-    37      0.450310  6 Cl pz                27     -0.281002  6 Cl px         
-     9      0.256576  1 C  pz                 3      0.255062  1 C  px         
-    23     -0.255471  5 H  s                 21      0.250251  4 H  s          
+    31      0.980261  6 Cl px                35     -0.880772  6 Cl px         
+     7     -0.528069  1 C  px                33     -0.473310  6 Cl pz         
+    37      0.429393  6 Cl pz                27     -0.285106  6 Cl px         
+    23     -0.256327  5 H  s                  3      0.254065  1 C  px         
+    21      0.242888  4 H  s                  9      0.232695  1 C  pz         
 
- Vector   26  Occ=0.000000D+00  E= 8.942192D-01
+ Vector   26  Occ=0.000000D+00  E= 8.925721D-01
               MO Center=  1.3D-01, -5.8D-01,  8.7D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.020192  6 Cl py                 8      0.835254  1 C  py         
-    34      0.829920  6 Cl s                 32     -0.791008  6 Cl py         
-    30     -0.637156  6 Cl s                 37     -0.617218  6 Cl pz         
-    33      0.528281  6 Cl pz                35     -0.496622  6 Cl px         
-    31      0.416686  6 Cl px                 4     -0.368451  1 C  py         
+    36      1.025133  6 Cl py                 8      0.835206  1 C  py         
+    34      0.831766  6 Cl s                 32     -0.794020  6 Cl py         
+    30     -0.637322  6 Cl s                 37     -0.619747  6 Cl pz         
+    33      0.530106  6 Cl pz                35     -0.488653  6 Cl px         
+    31      0.408954  6 Cl px                 4     -0.369166  1 C  py         
 
- Vector   27  Occ=0.000000D+00  E= 9.299437D-01
-              MO Center= -5.2D-03,  3.2D-01, -2.1D-02, r^2= 3.1D+00
+ Vector   27  Occ=0.000000D+00  E= 9.292228D-01
+              MO Center= -3.2D-02,  3.3D-01, -5.7D-03, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.236576  1 C  px                 3     -0.641518  1 C  px         
-    35     -0.618530  6 Cl px                 9     -0.511867  1 C  pz         
-    31      0.510287  6 Cl px                23      0.463781  5 H  s          
-    21     -0.393080  4 H  s                 37      0.295462  6 Cl pz         
-     5      0.277292  1 C  pz                33     -0.244827  6 Cl pz         
+     7      1.185467  1 C  px                 9     -0.631781  1 C  pz         
+     3     -0.616261  1 C  px                35     -0.602353  6 Cl px         
+    31      0.494193  6 Cl px                23      0.443037  5 H  s          
+    21     -0.422347  4 H  s                 37      0.336865  6 Cl pz         
+     5      0.334443  1 C  pz                33     -0.279504  6 Cl pz         
 
- Vector   28  Occ=0.000000D+00  E= 9.334012D-01
-              MO Center= -1.1D-01,  3.7D-02, -1.4D-01, r^2= 3.2D+00
+ Vector   28  Occ=0.000000D+00  E= 9.325299D-01
+              MO Center= -8.9D-02,  4.3D-02, -1.6D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.323633  1 C  pz                 5     -0.628332  1 C  pz         
-    36     -0.583871  6 Cl py                 7      0.543218  1 C  px         
-    37     -0.545326  6 Cl pz                33      0.462601  6 Cl pz         
-    32      0.458223  6 Cl py                19     -0.372756  3 H  s          
-     8      0.352534  1 C  py                21      0.313364  4 H  s          
+     9      1.272113  1 C  pz                 7      0.656385  1 C  px         
+     5     -0.600168  1 C  pz                36     -0.590965  6 Cl py         
+    37     -0.515794  6 Cl pz                32      0.464066  6 Cl py         
+    33      0.437069  6 Cl pz                19     -0.377274  3 H  s          
+     8      0.373786  1 C  py                 3     -0.316755  1 C  px         
 
 
  center of mass
  --------------
- x =   0.36652570 y =   0.49712418 z =   0.73684936
+ x =   0.36645709 y =   0.49763985 z =   0.73636454
 
  moments of inertia (a.u.)
  ------------------
-         862.855333768699          55.598174373173         -12.736644253895
-          55.598174373173          68.614263392885         -86.078997533403
-         -12.736644253895         -86.078997533403         833.834007154899
+         862.475163817344          55.595951270947         -12.715773540830
+          55.595951270947          68.562832478349         -86.103425907549
+         -12.715773540830         -86.103425907549         833.507529512979
 
   Mulliken analysis of the total density
   --------------------------------------
@@ -17188,19 +16808,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -1.024511      0.000000     11.383249
-     1   0 1 0     -2.329833      0.000000     17.759697
-     1   0 0 1     -2.355563      0.000000     23.245472
+     1   1 0 0     -1.019236      0.000000     11.381164
+     1   0 1 0     -2.337051      0.000000     17.776672
+     1   0 0 1     -2.355097      0.000000     23.230015
 
-     2   2 0 0    -19.580599      0.000000     17.112094
-     2   1 1 0     -0.360869      0.000000    -21.680265
-     2   1 0 1     -0.811441      0.000000     15.295892
-     2   0 2 0    -49.056862      0.000000    400.928382
-     2   0 1 1     -7.510288      0.000000     51.238241
-     2   0 0 2    -22.253199      0.000000     44.329880
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -19.582679      0.000000     17.110822
+     2   1 1 0     -0.355930      0.000000    -21.673326
+     2   1 0 1     -0.810750      0.000000     15.277826
+     2   0 2 0    -49.071910      0.000000    400.784694
+     2   0 1 1     -7.516526      0.000000     51.256033
+     2   0 0 2    -22.249362      0.000000     44.279886
 
                               NWChem Gradients Module
                               -----------------------
@@ -17217,42 +16834,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.413329   1.335010  -0.485211    0.029922   0.112296   0.079798
-   2 F       0.300518   5.479177   1.770795    0.000390   0.005022   0.002009
-   3 H       0.253256   2.299993   0.887083   -0.042480  -0.081091  -0.093708
-   4 H       0.569908   1.160004  -2.224894   -0.002390  -0.011683   0.008723
-   5 H      -2.333315   0.770132  -0.563166    0.012089  -0.010969   0.000578
-   6 Cl      0.745218  -2.576064   0.712974    0.002470  -0.013574   0.002599
+   1 C      -0.413345   1.333553  -0.484639    0.033327   0.110731   0.081437
+   2 F       0.300219   5.479274   1.769946    0.000481   0.003795   0.001940
+   3 H       0.253374   2.299493   0.887223   -0.042669  -0.080480  -0.093793
+   4 H       0.569976   1.160341  -2.224460   -0.003451  -0.011499   0.008375
+   5 H      -2.333210   0.770186  -0.562743    0.011831  -0.010369   0.000835
+   6 Cl      0.745242  -2.574596   0.712254    0.000481  -0.012178   0.001206
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     7
- neb: final energy  -595.62142975352333     
+ neb: final energy  -595.62251907447364     
  neb: running bead                     8
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.43793451    1.17854152   -0.56169834     2.000
+     2    0.46078540    5.56694003    2.06876831     1.720
+     3    0.15572893    2.37533161    0.74440381     1.300
+     4    0.53163499    1.05854147   -2.32108826     1.300
+     5   -2.38025764    0.67209993   -0.66401872     1.300
+     6    0.79229934   -2.38320313    0.83121417     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     19,     0 )       0
+    2 (     29,     0 )       0
+    3 (      7,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      110
+ molecular surface =    104.734 angstrom**2
+ molecular volume  =     64.758 angstrom**3
+ G(cav/disp)       =      1.384 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -17261,31 +16904,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.43798636    1.18065873   -0.56234680     2.000
-     2    0.46098457    5.56668097    2.06985124     1.720
-     3    0.15559224    2.37592060    0.74423227     1.300
-     4    0.53166021    1.05798216   -2.32173578     1.300
-     5   -2.38047721    0.67200725   -0.66464875     1.300
-     6    0.79248307   -2.38499828    0.83222877     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     23,   196 )     196
-    2 (     28,   477 )     477
-    3 (      3,     4 )       4
-    4 (     13,   157 )     157
-    5 (     14,   151 )     151
-    6 (     26,   455 )     455
- number of -cosmo- surface points =      107
- molecular surface =     91.000 angstrom**2
- molecular volume  =     56.290 angstrom**3
- G(cav/disp)       =      1.315 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -17321,7 +16939,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at      37.8s
+ Forming initial guess at      45.2s
 
 
  Loading old vectors from job with title :
@@ -17329,7 +16947,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at      37.8s
+ Starting SCF solution at      45.2s
 
 
 
@@ -17342,290 +16960,278 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 107
-rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 107
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.832D+04 #integrals = 1.747D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6372482920  2.61D-02  9.56D-03     37.2
-                 2     -595.6372971627  4.48D-04  2.12D-04     37.3
-                 3     -595.6372975763  5.71D-05  4.54D-05     37.4
-                 4     -595.6372976665  8.48D-06  4.61D-06     37.5
-                 5     -595.6372976496  2.36D-06  1.76D-06     37.5
-                 6     -595.6372977630  6.60D-07  4.43D-07     37.6
+                 1     -595.6373622062  2.65D-02  9.52D-03     45.3
+                 2     -595.6374137470  5.09D-04  3.23D-04     45.4
+                 3     -595.6374138182  8.73D-05  7.65D-05     45.6
+                 4     -595.6374138206  1.95D-05  1.73D-05     45.9
+                 5     -595.6374138205  4.38D-06  3.90D-06     46.0
+                 6     -595.6374138222  9.91D-07  8.85D-07     46.1
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6372977630
- (electrostatic) solvation energy =       595.6372977630 (******** kcal/mol)
+                 sol phase energy =      -595.6374138222
+ (electrostatic) solvation energy =       595.6374138222 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.637297763042
-      One-electron energy =  -1002.167872229496
-      Two-electron energy =    318.982525483106
- Nuclear repulsion energy =     81.109838201668
-             COSMO energy =      6.438210781680
+         Total SCF energy =   -595.637413822214
+      One-electron energy =  -1002.252923089851
+      Two-electron energy =    319.009252750621
+ Nuclear repulsion energy =     81.142799489461
+             COSMO energy =      6.463457027555
 
-        Time for solution =      0.5s
+        Time for solution =      0.9s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0610
-    2  -25.8091
-    3  -11.2307
-    4  -10.4518
-    5   -7.9153
-    6   -7.9128
-    7   -7.9127
-    8   -1.2364
-    9   -1.0579
-   10   -0.9325
-   11   -0.6407
-   12   -0.6141
-   13   -0.4538
-   14   -0.4262
-   15   -0.4244
-   16   -0.3459
-   17   -0.3453
-   18   -0.3308
-   19    0.1262
-   20    0.3051
-   21    0.3442
-   22    0.4924
-   23    0.7290
-   24    0.8066
-   25    0.8143
-   26    0.8771
-   27    0.9353
-   28    0.9385
+    1 -104.0620
+    2  -25.8097
+    3  -11.2316
+    4  -10.4527
+    5   -7.9163
+    6   -7.9137
+    7   -7.9137
+    8   -1.2371
+    9   -1.0590
+   10   -0.9333
+   11   -0.6411
+   12   -0.6156
+   13   -0.4549
+   14   -0.4271
+   15   -0.4252
+   16   -0.3468
+   17   -0.3460
+   18   -0.3313
+   19    0.1256
+   20    0.3037
+   21    0.3431
+   22    0.4920
+   23    0.7284
+   24    0.8059
+   25    0.8136
+   26    0.8762
+   27    0.9340
+   28    0.9376
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.236396D+00
+ Vector    8  Occ=2.000000D+00  E=-1.237071D+00
               MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 3.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.826265  2 F  s                 10     -0.252898  2 F  s          
-    11      0.229458  2 F  s          
+    15      0.826345  2 F  s                 10     -0.252906  2 F  s          
+    11      0.229437  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.057875D+00
+ Vector    9  Occ=2.000000D+00  E=-1.059006D+00
               MO Center=  2.2D-01, -6.8D-01,  2.1D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.486249  6 Cl s                 34      0.412922  6 Cl s          
-    26     -0.390313  6 Cl s                  6      0.342546  1 C  s          
+    30      0.486009  6 Cl s                 34      0.412193  6 Cl s          
+    26     -0.390019  6 Cl s                  6      0.343333  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.324678D-01
-              MO Center= -5.5D-02,  1.2D-01, -9.8D-02, r^2= 2.2D+00
+ Vector   10  Occ=2.000000D+00  E=-9.333287D-01
+              MO Center= -5.6D-02,  1.2D-01, -9.8D-02, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.558401  1 C  s                 34     -0.346631  6 Cl s          
-    30     -0.311417  6 Cl s                 26      0.260054  6 Cl s          
-     2      0.192166  1 C  s                  1     -0.183375  1 C  s          
+     6      0.558109  1 C  s                 34     -0.347119  6 Cl s          
+    30     -0.312081  6 Cl s                 26      0.260520  6 Cl s          
+     2      0.191870  1 C  s                  1     -0.183202  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.406606D-01
+ Vector   11  Occ=2.000000D+00  E=-6.411468D-01
               MO Center= -1.8D-01,  7.5D-01, -1.6D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.315584  1 C  pz                19      0.253399  3 H  s          
-     9      0.251131  1 C  pz                 4      0.217515  1 C  py         
-     8      0.171101  1 C  py                 3      0.161817  1 C  px         
+     5      0.314522  1 C  pz                19      0.253197  3 H  s          
+     9      0.250576  1 C  pz                 4      0.217772  1 C  py         
+     8      0.171556  1 C  py                 3      0.163696  1 C  px         
 
- Vector   12  Occ=2.000000D+00  E=-6.141326D-01
+ Vector   12  Occ=2.000000D+00  E=-6.155989D-01
               MO Center= -3.1D-01,  5.0D-01, -4.8D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.340709  1 C  px                 7      0.263018  1 C  px         
-    21      0.227796  4 H  s                 23     -0.221583  5 H  s          
-     5     -0.203452  1 C  pz                22      0.163105  4 H  s          
-    24     -0.158083  5 H  s                  9     -0.157149  1 C  pz         
+     3      0.339462  1 C  px                 7      0.261456  1 C  px         
+    21      0.228615  4 H  s                 23     -0.220906  5 H  s          
+     5     -0.204994  1 C  pz                22      0.163167  4 H  s          
+     9     -0.159447  1 C  pz                24     -0.159186  5 H  s          
 
- Vector   13  Occ=2.000000D+00  E=-4.538052D-01
+ Vector   13  Occ=2.000000D+00  E=-4.548798D-01
               MO Center=  2.7D-01, -8.0D-01,  2.8D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.464724  6 Cl py                36      0.406356  6 Cl py         
-    28     -0.220235  6 Cl py                 8     -0.183513  1 C  py         
-     4     -0.160430  1 C  py         
+    32      0.463525  6 Cl py                36      0.404283  6 Cl py         
+    28     -0.219644  6 Cl py                 8     -0.184979  1 C  py         
+     4     -0.161198  1 C  py         
 
- Vector   14  Occ=2.000000D+00  E=-4.262124D-01
+ Vector   14  Occ=2.000000D+00  E=-4.270693D-01
               MO Center=  4.1D-01, -1.2D+00,  4.3D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.470446  6 Cl pz                37      0.441108  6 Cl pz         
-    31      0.267547  6 Cl px                35      0.251241  6 Cl px         
-    29     -0.219493  6 Cl pz                32      0.217004  6 Cl py         
-    36      0.203520  6 Cl py         
+    33      0.481958  6 Cl pz                37      0.451906  6 Cl pz         
+    31      0.246888  6 Cl px                35      0.231629  6 Cl px         
+    29     -0.224847  6 Cl pz                32      0.216549  6 Cl py         
+    36      0.202713  6 Cl py         
 
- Vector   15  Occ=2.000000D+00  E=-4.244346D-01
+ Vector   15  Occ=2.000000D+00  E=-4.252333D-01
               MO Center=  3.9D-01, -1.2D+00,  4.1D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.495061  6 Cl px                35      0.465006  6 Cl px         
-    33     -0.304157  6 Cl pz                37     -0.285592  6 Cl pz         
-    27     -0.230788  6 Cl px         
+    31      0.505109  6 Cl px                35      0.474216  6 Cl px         
+    33     -0.285514  6 Cl pz                37     -0.267891  6 Cl pz         
+    27     -0.235441  6 Cl px         
 
- Vector   16  Occ=2.000000D+00  E=-3.459383D-01
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.4D-01
+ Vector   16  Occ=2.000000D+00  E=-3.467839D-01
+              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.631198  2 F  px                12      0.500053  2 F  px         
+    16      0.587263  2 F  px                12      0.465221  2 F  px         
+    18     -0.261037  2 F  pz                14     -0.207084  2 F  pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.452714D-01
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.7D-01
+ Vector   17  Occ=2.000000D+00  E=-3.459814D-01
+              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.580122  2 F  pz                14      0.458340  2 F  pz         
-    17     -0.253137  2 F  py                13     -0.203865  2 F  py         
+    18      0.534608  2 F  pz                14      0.422045  2 F  pz         
+    16      0.259338  2 F  px                17     -0.247016  2 F  py         
+    12      0.204990  2 F  px                13     -0.199142  2 F  py         
 
- Vector   18  Occ=2.000000D+00  E=-3.307803D-01
+ Vector   18  Occ=2.000000D+00  E=-3.313430D-01
               MO Center=  2.3D-01,  2.7D+00,  1.0D+00, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.545422  2 F  py                13      0.444399  2 F  py         
-    20     -0.344125  3 H  s                  6      0.315371  1 C  s          
-    18      0.233516  2 F  pz                14      0.190642  2 F  pz         
-     9      0.176690  1 C  pz         
+    17      0.545911  2 F  py                13      0.444869  2 F  py         
+    20     -0.343008  3 H  s                  6      0.314510  1 C  s          
+    18      0.232942  2 F  pz                14      0.190191  2 F  pz         
+     9      0.176192  1 C  pz         
 
- Vector   19  Occ=0.000000D+00  E= 1.261591D-01
-              MO Center= -5.8D-02,  1.3D-01, -1.0D-01, r^2= 2.4D+00
+ Vector   19  Occ=0.000000D+00  E= 1.256372D-01
+              MO Center= -5.7D-02,  1.2D-01, -9.8D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.757589  1 C  py                36      0.537846  6 Cl py         
-     6     -0.401751  1 C  s                  4      0.343208  1 C  py         
-    34      0.295485  6 Cl s                  9     -0.275838  1 C  pz         
-    32      0.263578  6 Cl py                 7     -0.255942  1 C  px         
-    37     -0.204091  6 Cl pz                35     -0.181111  6 Cl px         
+     8      0.758966  1 C  py                36      0.539944  6 Cl py         
+     6     -0.406424  1 C  s                  4      0.342848  1 C  py         
+    34      0.297521  6 Cl s                  9     -0.275378  1 C  pz         
+    32      0.264238  6 Cl py                 7     -0.254602  1 C  px         
+    37     -0.204978  6 Cl pz                35     -0.181918  6 Cl px         
 
- Vector   20  Occ=0.000000D+00  E= 3.051253D-01
-              MO Center= -4.8D-01,  4.4D-01, -7.9D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 3.037338D-01
+              MO Center= -4.9D-01,  4.4D-01, -7.8D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.049696  1 C  s                 22     -1.385709  4 H  s          
-    24     -1.382632  5 H  s                  9     -0.637132  1 C  pz         
-     7     -0.335734  1 C  px                 8     -0.189341  1 C  py         
-    20     -0.178054  3 H  s                 30      0.156502  6 Cl s          
+     6      2.047922  1 C  s                 24     -1.392198  5 H  s          
+    22     -1.378024  4 H  s                  9     -0.636632  1 C  pz         
+     7     -0.343544  1 C  px                 8     -0.189632  1 C  py         
+    20     -0.173856  3 H  s                 30      0.156464  6 Cl s          
 
- Vector   21  Occ=0.000000D+00  E= 3.442000D-01
-              MO Center= -4.8D-01,  4.6D-01, -7.7D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.430611D-01
+              MO Center= -4.7D-01,  4.6D-01, -7.8D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.533924  4 H  s                 24     -1.537587  5 H  s          
-     7     -1.253843  1 C  px                 9      0.718601  1 C  pz         
-     3     -0.249675  1 C  px                 8     -0.163800  1 C  py         
+    22      1.541691  4 H  s                 24     -1.531266  5 H  s          
+     7     -1.253200  1 C  px                 9      0.721182  1 C  pz         
+     3     -0.249777  1 C  px                 8     -0.163367  1 C  py         
 
- Vector   22  Occ=0.000000D+00  E= 4.923870D-01
+ Vector   22  Occ=0.000000D+00  E= 4.920074D-01
               MO Center=  1.2D-01,  1.2D+00,  4.6D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.567411  3 H  s                  6     -1.283920  1 C  s          
-     9     -1.169972  1 C  pz                 8     -0.941157  1 C  py         
-     7     -0.554561  1 C  px                24     -0.408783  5 H  s          
-    22     -0.386870  4 H  s                 15     -0.292892  2 F  s          
-    17      0.294275  2 F  py                 5     -0.179207  1 C  pz         
+    20      2.565779  3 H  s                  6     -1.286180  1 C  s          
+     9     -1.168836  1 C  pz                 8     -0.940293  1 C  py         
+     7     -0.552853  1 C  px                24     -0.405628  5 H  s          
+    22     -0.384183  4 H  s                 15     -0.292777  2 F  s          
+    17      0.294076  2 F  py                 5     -0.178355  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.289833D-01
+ Vector   23  Occ=0.000000D+00  E= 7.283813D-01
               MO Center=  5.3D-01, -1.6D+00,  5.7D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.698532  6 Cl s                 34     -1.643737  6 Cl s          
-    32     -0.420370  6 Cl py                26     -0.389589  6 Cl s          
-    36      0.317971  6 Cl py                 6     -0.245263  1 C  s          
-     8     -0.185007  1 C  py                33      0.180095  6 Cl pz         
-    20      0.168901  3 H  s                 31      0.159283  6 Cl px         
+    30      1.698297  6 Cl s                 34     -1.644187  6 Cl s          
+    32     -0.422254  6 Cl py                26     -0.389427  6 Cl s          
+    36      0.319090  6 Cl py                 6     -0.245082  1 C  s          
+     8     -0.185475  1 C  py                33      0.180542  6 Cl pz         
+    20      0.169671  3 H  s                 31      0.155647  6 Cl px         
 
- Vector   24  Occ=0.000000D+00  E= 8.066354D-01
+ Vector   24  Occ=0.000000D+00  E= 8.058536D-01
               MO Center=  2.7D-01, -8.3D-01,  2.8D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.839415  6 Cl pz                37     -0.723707  6 Cl pz         
-    32      0.589933  6 Cl py                36     -0.572584  6 Cl py         
-     9     -0.470727  1 C  pz                 8     -0.435015  1 C  py         
-    31      0.364989  6 Cl px                19      0.320879  3 H  s          
-    35     -0.305899  6 Cl px                29     -0.244608  6 Cl pz         
+    33      0.857521  6 Cl pz                37     -0.740331  6 Cl pz         
+    32      0.582084  6 Cl py                36     -0.564713  6 Cl py         
+     9     -0.477109  1 C  pz                 8     -0.429991  1 C  py         
+    31      0.334838  6 Cl px                19      0.319773  3 H  s          
+    35     -0.279102  6 Cl px                29     -0.249845  6 Cl pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.142953D-01
-              MO Center=  3.3D-01, -9.4D-01,  3.4D-01, r^2= 2.5D+00
+ Vector   25  Occ=0.000000D+00  E= 8.136251D-01
+              MO Center=  3.3D-01, -9.4D-01,  3.3D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.985417  6 Cl px                35     -0.892282  6 Cl px         
-    33     -0.532303  6 Cl pz                37      0.485748  6 Cl pz         
-     7     -0.408304  1 C  px                27     -0.285631  6 Cl px         
-    21      0.226912  4 H  s                 23     -0.227523  5 H  s          
-     3      0.216967  1 C  px                 9      0.217827  1 C  pz         
+    31      0.998785  6 Cl px                35     -0.904169  6 Cl px         
+    33     -0.501538  6 Cl pz                37      0.458128  6 Cl pz         
+     7     -0.416460  1 C  px                27     -0.289496  6 Cl px         
+    23     -0.232050  5 H  s                 21      0.222978  4 H  s          
+     3      0.219997  1 C  px                 9      0.201683  1 C  pz         
 
- Vector   26  Occ=0.000000D+00  E= 8.770634D-01
-              MO Center=  1.3D-01, -5.3D-01,  1.0D-01, r^2= 3.3D+00
+ Vector   26  Occ=0.000000D+00  E= 8.761589D-01
+              MO Center=  1.3D-01, -5.3D-01,  9.9D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.074145  6 Cl py                34      1.035402  6 Cl s          
-     8      0.947820  1 C  py                32     -0.749553  6 Cl py         
-    30     -0.733357  6 Cl s                 37     -0.683296  6 Cl pz         
-    33      0.533409  6 Cl pz                35     -0.535786  6 Cl px         
-    31      0.410190  6 Cl px                 4     -0.397591  1 C  py         
+    36      1.078488  6 Cl py                34      1.038631  6 Cl s          
+     8      0.950515  1 C  py                32     -0.752015  6 Cl py         
+    30     -0.734321  6 Cl s                 37     -0.684433  6 Cl pz         
+    33      0.533657  6 Cl pz                35     -0.529153  6 Cl px         
+    31      0.402836  6 Cl px                 4     -0.398606  1 C  py         
 
- Vector   27  Occ=0.000000D+00  E= 9.353113D-01
-              MO Center= -4.0D-02,  3.6D-01, -5.7D-02, r^2= 2.8D+00
+ Vector   27  Occ=0.000000D+00  E= 9.339764D-01
+              MO Center= -5.7D-02,  3.5D-01, -4.4D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.257985  1 C  px                 3     -0.651541  1 C  px         
-     9     -0.595594  1 C  pz                35     -0.592442  6 Cl px         
-    23      0.467231  5 H  s                 31      0.443453  6 Cl px         
-    21     -0.426011  4 H  s                  5      0.314605  1 C  pz         
-    37      0.302519  6 Cl pz                33     -0.228498  6 Cl pz         
+     7      1.224842  1 C  px                 9     -0.667316  1 C  pz         
+     3     -0.634609  1 C  px                35     -0.586298  6 Cl px         
+    23      0.454751  5 H  s                 21     -0.441162  4 H  s          
+    31      0.438230  6 Cl px                 5      0.348812  1 C  pz         
+    37      0.328727  6 Cl pz                33     -0.248774  6 Cl pz         
 
- Vector   28  Occ=0.000000D+00  E= 9.384808D-01
-              MO Center= -1.3D-01,  8.5D-02, -1.9D-01, r^2= 3.0D+00
+ Vector   28  Occ=0.000000D+00  E= 9.375972D-01
+              MO Center= -1.1D-01,  8.6D-02, -2.0D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.317222  1 C  pz                 5     -0.623001  1 C  pz         
-     7      0.572013  1 C  px                36     -0.574541  6 Cl py         
-     8      0.564934  1 C  py                37     -0.496492  6 Cl pz         
-    19     -0.428596  3 H  s                 32      0.425061  6 Cl py         
-    33      0.379805  6 Cl pz                20     -0.307987  3 H  s          
+     9      1.279980  1 C  pz                 7      0.641136  1 C  px         
+     5     -0.604420  1 C  pz                 8      0.575571  1 C  py         
+    36     -0.578316  6 Cl py                37     -0.480420  6 Cl pz         
+    19     -0.429392  3 H  s                 32      0.427786  6 Cl py         
+    33      0.367268  6 Cl pz                20     -0.307238  3 H  s          
 
 
  center of mass
  --------------
- x =   0.42770793 y =   0.58940283 z =   0.86124745
+ x =   0.42757381 y =   0.59001672 z =   0.86056893
 
  moments of inertia (a.u.)
  ------------------
-         852.335719531100          41.610916417419         -19.199848665133
-          41.610916417419          86.371605902858        -105.362865201963
-         -19.199848665133        -105.362865201963         809.364656550324
+         851.903876202758          41.565014167643         -19.172182808503
+          41.565014167643          86.288339487389        -105.409631919717
+         -19.172182808503        -105.409631919717         809.001402601134
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.57   1.99  0.40  1.51  1.20  1.46
+    1 C    6     6.57   1.99  0.40  1.51  1.21  1.46
     2 F    9     9.84   1.98  0.42  2.47  1.58  3.39
     3 H    1     0.68   0.48  0.20
-    4 H    1     0.71   0.48  0.23
-    5 H    1     0.71   0.48  0.23
+    4 H    1     0.71   0.48  0.24
+    5 H    1     0.71   0.48  0.24
     6 Cl  17    17.48   2.00  1.96  5.91  1.09  2.95  0.92  2.65
 
        Multipole analysis of the density wrt the origin
@@ -17635,19 +17241,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -1.105493      0.000000     13.299930
-     1   0 1 0     -3.047187      0.000000     20.745020
-     1   0 0 1     -2.643689      0.000000     27.160317
+     1   1 0 0     -1.095324      0.000000     13.295657
+     1   0 1 0     -3.058993      0.000000     20.765229
+     1   0 0 1     -2.636600      0.000000     27.138662
 
-     2   2 0 0    -19.634543      0.000000     19.713597
-     2   1 1 0     -1.376530      0.000000    -12.806027
-     2   1 0 1     -1.194611      0.000000     21.740893
-     2   0 2 0    -49.409141      0.000000    391.170767
-     2   0 1 1     -9.352283      0.000000     64.838718
-     2   0 0 2    -23.303923      0.000000     58.616338
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -19.641752      0.000000     19.705692
+     2   1 1 0     -1.377115      0.000000    -12.776942
+     2   1 0 1     -1.193645      0.000000     21.713433
+     2   0 2 0    -49.404339      0.000000    391.019753
+     2   0 1 1     -9.355686      0.000000     64.867236
+     2   0 0 2    -23.300629      0.000000     58.539349
 
                               NWChem Gradients Module
                               -----------------------
@@ -17664,42 +17267,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.437986   1.180659  -0.562347    0.010075   0.101332   0.033922
-   2 F       0.460985   5.566681   2.069851   -0.000483   0.008781   0.001350
-   3 H       0.155592   2.375921   0.744232   -0.022737  -0.069578  -0.057432
-   4 H       0.531660   1.057982  -2.321736   -0.001236  -0.007961   0.006257
-   5 H      -2.380477   0.672007  -0.664649    0.012659  -0.011981   0.009339
-   6 Cl      0.792483  -2.384998   0.832229    0.001721  -0.020594   0.006564
+   1 C      -0.437935   1.178542  -0.561698    0.015078   0.093988   0.047527
+   2 F       0.460785   5.566940   2.068768   -0.002999   0.005173  -0.001077
+   3 H       0.155729   2.375332   0.744404   -0.022002  -0.069478  -0.056265
+   4 H       0.531635   1.058541  -2.321088   -0.000564  -0.008782   0.005809
+   5 H      -2.380258   0.672100  -0.664019    0.008200  -0.007376   0.001418
+   6 Cl      0.792299  -2.383203   0.831214    0.002286  -0.013524   0.002587
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     8
- neb: final energy  -595.63729776304194     
+ neb: final energy  -595.63741382221372     
  neb: running bead                     9
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.46411395    1.02900940   -0.64041162     2.000
+     2    0.62162156    5.65545529    2.36904885     1.720
+     3    0.05868474    2.44683410    0.60134851     1.300
+     4    0.49322211    0.95574810   -2.41827402     1.300
+     5   -2.42741054    0.57317642   -0.76588659     1.300
+     6    0.84025261   -2.19197187    0.95175583     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     20,     0 )       0
+    2 (     29,     0 )       0
+    3 (      8,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      112
+ molecular surface =    105.734 angstrom**2
+ molecular volume  =     65.127 angstrom**3
+ G(cav/disp)       =      1.389 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -17708,31 +17337,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.46409454    1.03012269   -0.64073375     2.000
-     2    0.62172568    5.65528128    2.36959378     1.720
-     3    0.05859964    2.44727015    0.60127526     1.300
-     4    0.49320166    0.95546498   -2.41863341     1.300
-     5   -2.42748216    0.57304739   -0.76617835     1.300
-     6    0.84030624   -2.19293506    0.95225742     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     23,   196 )     196
-    2 (     29,   503 )     503
-    3 (      0,     0 )       0
-    4 (     13,   164 )     164
-    5 (     14,   156 )     156
-    6 (     26,   450 )     450
- number of -cosmo- surface points =      105
- molecular surface =     92.363 angstrom**2
- molecular volume  =     56.989 angstrom**3
- G(cav/disp)       =      1.322 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -17768,7 +17372,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at      38.8s
+ Forming initial guess at      46.3s
 
 
  Loading old vectors from job with title :
@@ -17776,7 +17380,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at      38.8s
+ Starting SCF solution at      46.4s
 
 
 
@@ -17789,279 +17393,268 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 107 long, buffer is 105
-rtdb_seq_get: "cosmo:qrawe" is 107 long, buffer is 105
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.812D+04 #integrals = 1.720D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6470934435  1.14D-02  4.77D-03     38.2
-                 2     -595.6471036161  2.12D-04  1.76D-04     38.3
-                 3     -595.6471043798  3.73D-05  3.28D-05     38.4
-                 4     -595.6471043814  2.09D-06  1.62D-06     38.4
-                 5     -595.6471044223  7.77D-07  2.50D-07     38.5
+                 1     -595.6488810347  1.14D-02  4.71D-03     46.4
+                 2     -595.6488911191  2.10D-04  1.71D-04     46.5
+                 3     -595.6488911325  4.27D-05  3.81D-05     46.7
+                 4     -595.6488911339  9.32D-06  8.36D-06     46.9
+                 5     -595.6488911386  2.05D-06  1.84D-06     47.1
+                 6     -595.6488911358  4.52D-07  3.97D-07     47.2
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6471044223
- (electrostatic) solvation energy =       595.6471044223 (******** kcal/mol)
+                 sol phase energy =      -595.6488911358
+ (electrostatic) solvation energy =       595.6488911358 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.647104422322
-      One-electron energy =  -1002.631696639378
-      Two-electron energy =    319.165051632115
- Nuclear repulsion energy =     81.415885014498
-             COSMO energy =      6.403655570443
+         Total SCF energy =   -595.648891135800
+      One-electron energy =  -1002.762821151957
+      Two-electron energy =    319.183106277210
+ Nuclear repulsion energy =     81.434399310042
+             COSMO energy =      6.496424428906
 
-        Time for solution =      0.4s
+        Time for solution =      0.8s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0726
-    2  -25.8032
-    3  -11.2265
-    4  -10.4645
-    5   -7.9282
-    6   -7.9252
-    7   -7.9252
-    8   -1.2295
-    9   -1.0763
-   10   -0.9226
-   11   -0.6214
-   12   -0.6099
-   13   -0.4743
-   14   -0.4330
-   15   -0.4314
-   16   -0.3404
-   17   -0.3402
-   18   -0.3262
-   19    0.1473
-   20    0.3060
-   21    0.3430
-   22    0.4642
-   23    0.7288
-   24    0.8075
-   25    0.8106
-   26    0.8677
-   27    0.9429
-   28    0.9493
+    1 -104.0742
+    2  -25.8085
+    3  -11.2284
+    4  -10.4661
+    5   -7.9297
+    6   -7.9267
+    7   -7.9267
+    8   -1.2346
+    9   -1.0781
+   10   -0.9244
+   11   -0.6240
+   12   -0.6116
+   13   -0.4760
+   14   -0.4345
+   15   -0.4328
+   16   -0.3455
+   17   -0.3453
+   18   -0.3313
+   19    0.1460
+   20    0.3049
+   21    0.3417
+   22    0.4585
+   23    0.7277
+   24    0.8059
+   25    0.8093
+   26    0.8663
+   27    0.9411
+   28    0.9475
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.229487D+00
+ Vector    8  Occ=2.000000D+00  E=-1.234629D+00
               MO Center=  3.3D-01,  3.0D+00,  1.3D+00, r^2= 3.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.829443  2 F  s                 10     -0.253358  2 F  s          
-    11      0.229432  2 F  s          
+    15      0.829337  2 F  s                 10     -0.253352  2 F  s          
+    11      0.229475  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.076324D+00
+ Vector    9  Occ=2.000000D+00  E=-1.078098D+00
               MO Center=  2.4D-01, -6.7D-01,  2.5D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.497764  6 Cl s                 34      0.407939  6 Cl s          
-    26     -0.397138  6 Cl s                  6      0.331404  1 C  s          
+    30      0.497287  6 Cl s                 34      0.407044  6 Cl s          
+    26     -0.396673  6 Cl s                  6      0.332245  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.226482D-01
-              MO Center= -8.8D-02,  1.4D-01, -1.5D-01, r^2= 2.1D+00
+ Vector   10  Occ=2.000000D+00  E=-9.244064D-01
+              MO Center= -8.6D-02,  1.3D-01, -1.5D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.574762  1 C  s                 34     -0.341370  6 Cl s          
-    30     -0.301003  6 Cl s                 26      0.249736  6 Cl s          
-     2      0.186749  1 C  s                  1     -0.184182  1 C  s          
+     6      0.573559  1 C  s                 34     -0.342201  6 Cl s          
+    30     -0.301949  6 Cl s                 26      0.250464  6 Cl s          
+     2      0.186552  1 C  s                  1     -0.183934  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.214244D-01
+ Vector   11  Occ=2.000000D+00  E=-6.239939D-01
               MO Center= -1.9D-01,  6.7D-01, -1.8D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.292438  1 C  pz                19      0.246588  3 H  s          
-     9      0.244173  1 C  pz                 4      0.233270  1 C  py         
-     8      0.196283  1 C  py         
+     5      0.290405  1 C  pz                19      0.246767  3 H  s          
+     9      0.240861  1 C  pz                 4      0.233080  1 C  py         
+     8      0.194701  1 C  py                 3      0.151876  1 C  px         
 
- Vector   12  Occ=2.000000D+00  E=-6.098925D-01
-              MO Center= -3.1D-01,  4.0D-01, -5.1D-01, r^2= 1.3D+00
+ Vector   12  Occ=2.000000D+00  E=-6.115884D-01
+              MO Center= -3.0D-01,  4.0D-01, -5.1D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.332833  1 C  px                 7      0.265125  1 C  px         
-    21      0.223517  4 H  s                 23     -0.215221  5 H  s          
-     5     -0.200641  1 C  pz                 9     -0.160773  1 C  pz         
-    22      0.160529  4 H  s                 24     -0.155910  5 H  s          
+     3      0.331798  1 C  px                 7      0.264650  1 C  px         
+    21      0.224349  4 H  s                 23     -0.214105  5 H  s          
+     5     -0.203038  1 C  pz                 9     -0.163692  1 C  pz         
+    22      0.159758  4 H  s                 24     -0.154585  5 H  s          
 
- Vector   13  Occ=2.000000D+00  E=-4.743210D-01
+ Vector   13  Occ=2.000000D+00  E=-4.759554D-01
               MO Center=  2.6D-01, -7.0D-01,  2.8D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.430351  6 Cl py                36      0.348344  6 Cl py         
-    28     -0.203208  6 Cl py                 8     -0.196174  1 C  py         
-    33     -0.185499  6 Cl pz                 4     -0.180118  1 C  py         
-    31     -0.157181  6 Cl px         
+    32      0.430884  6 Cl py                36      0.348173  6 Cl py         
+    28     -0.203445  6 Cl py                 8     -0.195982  1 C  py         
+    33     -0.183615  6 Cl pz                 4     -0.180260  1 C  py         
+    31     -0.156871  6 Cl px         
 
- Vector   14  Occ=2.000000D+00  E=-4.329781D-01
+ Vector   14  Occ=2.000000D+00  E=-4.344987D-01
               MO Center=  4.2D-01, -1.0D+00,  4.8D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.444128  6 Cl pz                37      0.409071  6 Cl pz         
-    32      0.289411  6 Cl py                36      0.266490  6 Cl py         
-    31      0.247365  6 Cl px                35      0.228165  6 Cl px         
-    29     -0.206218  6 Cl pz         
+    33      0.455345  6 Cl pz                37      0.418992  6 Cl pz         
+    32      0.286001  6 Cl py                36      0.263651  6 Cl py         
+    31      0.230553  6 Cl px                29     -0.211406  6 Cl pz         
+    35      0.212190  6 Cl px         
 
- Vector   15  Occ=2.000000D+00  E=-4.313733D-01
+ Vector   15  Occ=2.000000D+00  E=-4.327665D-01
               MO Center=  4.0D-01, -1.1D+00,  4.4D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.495035  6 Cl px                35      0.456908  6 Cl px         
-    33     -0.307577  6 Cl pz                37     -0.283533  6 Cl pz         
-    27     -0.229726  6 Cl px         
+    31      0.503404  6 Cl px                35      0.464430  6 Cl px         
+    33     -0.292052  6 Cl pz                37     -0.268998  6 Cl pz         
+    27     -0.233582  6 Cl px         
 
- Vector   16  Occ=2.000000D+00  E=-3.404256D-01
+ Vector   16  Occ=2.000000D+00  E=-3.455381D-01
               MO Center=  3.3D-01,  3.0D+00,  1.3D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.638781  2 F  px                12      0.505880  2 F  px         
+    16      0.523275  2 F  px                12      0.414612  2 F  px         
+    18     -0.362257  2 F  pz                14     -0.286974  2 F  pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.402427D-01
+ Vector   17  Occ=2.000000D+00  E=-3.452981D-01
               MO Center=  3.3D-01,  3.0D+00,  1.3D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.566191  2 F  pz                14      0.448154  2 F  pz         
-    17     -0.308985  2 F  py                13     -0.245463  2 F  py         
+    18      0.437471  2 F  pz                16      0.364001  2 F  px         
+    14      0.346222  2 F  pz                17     -0.303340  2 F  py         
+    12      0.288315  2 F  px                13     -0.241168  2 F  py         
 
- Vector   18  Occ=2.000000D+00  E=-3.262318D-01
-              MO Center=  3.0D-01,  2.8D+00,  1.2D+00, r^2= 9.8D-01
+ Vector   18  Occ=2.000000D+00  E=-3.312505D-01
+              MO Center=  3.0D-01,  2.8D+00,  1.2D+00, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.521874  2 F  py                13      0.422306  2 F  py         
-    20     -0.350207  3 H  s                  6      0.303492  1 C  s          
-    18      0.285749  2 F  pz                14      0.231788  2 F  pz         
-     9      0.160757  1 C  pz                 8      0.154757  1 C  py         
+    17      0.519738  2 F  py                13      0.420531  2 F  py         
+    20     -0.351265  3 H  s                  6      0.304495  1 C  s          
+    18      0.285681  2 F  pz                14      0.231728  2 F  pz         
+     9      0.161639  1 C  pz                 8      0.156441  1 C  py         
 
- Vector   19  Occ=0.000000D+00  E= 1.473126D-01
-              MO Center= -1.5D-02, -3.0D-02, -5.9D-02, r^2= 2.5D+00
+ Vector   19  Occ=0.000000D+00  E= 1.460287D-01
+              MO Center= -1.4D-02, -3.3D-02, -5.8D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.756470  1 C  py                 6     -0.631868  1 C  s          
-    36      0.607293  6 Cl py                34      0.400729  6 Cl s          
-     9     -0.346034  1 C  pz                 4      0.308971  1 C  py         
-    37     -0.296755  6 Cl pz                 7     -0.293430  1 C  px         
-    32      0.263744  6 Cl py                35     -0.243081  6 Cl px         
+     8      0.755819  1 C  py                 6     -0.633878  1 C  s          
+    36      0.608173  6 Cl py                34      0.401914  6 Cl s          
+     9     -0.347350  1 C  pz                 4      0.308813  1 C  py         
+    37     -0.297274  6 Cl pz                 7     -0.292865  1 C  px         
+    32      0.264466  6 Cl py                35     -0.243641  6 Cl px         
 
- Vector   20  Occ=0.000000D+00  E= 3.060011D-01
+ Vector   20  Occ=0.000000D+00  E= 3.048788D-01
               MO Center= -5.2D-01,  4.0D-01, -8.1D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.024951  1 C  s                 24     -1.387640  5 H  s          
-    22     -1.356476  4 H  s                  9     -0.654171  1 C  pz         
-     7     -0.372483  1 C  px                20     -0.204368  3 H  s          
-    30      0.169719  6 Cl s          
+     6      2.031855  1 C  s                 24     -1.387524  5 H  s          
+    22     -1.351713  4 H  s                  9     -0.647179  1 C  pz         
+     7     -0.371504  1 C  px                20     -0.219177  3 H  s          
+    30      0.170317  6 Cl s          
 
- Vector   21  Occ=0.000000D+00  E= 3.429585D-01
+ Vector   21  Occ=0.000000D+00  E= 3.416616D-01
               MO Center= -4.8D-01,  4.0D-01, -8.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.540711  4 H  s                 24     -1.512660  5 H  s          
-     7     -1.256637  1 C  px                 9      0.722323  1 C  pz         
-     3     -0.246996  1 C  px                 8     -0.162892  1 C  py         
+    22      1.543300  4 H  s                 24     -1.510528  5 H  s          
+     7     -1.256553  1 C  px                 9      0.724694  1 C  pz         
+     3     -0.246321  1 C  px                 8     -0.161250  1 C  py         
 
- Vector   22  Occ=0.000000D+00  E= 4.642137D-01
-              MO Center=  4.2D-02,  1.3D+00,  3.4D-01, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 4.584542D-01
+              MO Center=  4.0D-02,  1.3D+00,  3.4D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.260038  3 H  s                  6     -1.059484  1 C  s          
-     9     -1.001357  1 C  pz                 8     -0.948682  1 C  py         
-     7     -0.449257  1 C  px                24     -0.376700  5 H  s          
-    22     -0.366786  4 H  s                 17      0.242235  2 F  py         
-    15     -0.225145  2 F  s                  5     -0.174791  1 C  pz         
+    20      2.259823  3 H  s                  6     -1.048183  1 C  s          
+     9     -1.002818  1 C  pz                 8     -0.950250  1 C  py         
+     7     -0.451154  1 C  px                24     -0.387049  5 H  s          
+    22     -0.372114  4 H  s                 17      0.242529  2 F  py         
+    15     -0.225025  2 F  s                  5     -0.175709  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.287943D-01
-              MO Center=  5.7D-01, -1.5D+00,  6.5D-01, r^2= 2.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.276757D-01
+              MO Center=  5.6D-01, -1.4D+00,  6.6D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.691284  6 Cl s                 34     -1.677128  6 Cl s          
-    32     -0.428732  6 Cl py                26     -0.382393  6 Cl s          
-    36      0.291467  6 Cl py                33      0.219195  6 Cl pz         
-     8     -0.207638  1 C  py                 6     -0.181390  1 C  s          
-    31      0.178857  6 Cl px         
+    30      1.693165  6 Cl s                 34     -1.680141  6 Cl s          
+    32     -0.425915  6 Cl py                26     -0.382661  6 Cl s          
+    36      0.287867  6 Cl py                33      0.221465  6 Cl pz         
+     8     -0.208580  1 C  py                 6     -0.179209  1 C  s          
+    31      0.176426  6 Cl px         
 
- Vector   24  Occ=0.000000D+00  E= 8.074933D-01
-              MO Center=  3.5D-01, -9.0D-01,  3.9D-01, r^2= 2.4D+00
+ Vector   24  Occ=0.000000D+00  E= 8.059042D-01
+              MO Center=  3.4D-01, -8.9D-01,  3.9D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.858548  6 Cl pz                37     -0.760688  6 Cl pz         
-    32      0.656300  6 Cl py                36     -0.630686  6 Cl py         
-    31      0.363441  6 Cl px                35     -0.315314  6 Cl px         
-     8     -0.311507  1 C  py                 9     -0.298122  1 C  pz         
-    19      0.264986  3 H  s                 29     -0.248637  6 Cl pz         
+    33      0.878363  6 Cl pz                37     -0.777809  6 Cl pz         
+    32      0.652864  6 Cl py                36     -0.628464  6 Cl py         
+    31      0.316067  6 Cl px                 8     -0.312478  1 C  py         
+     9     -0.305823  1 C  pz                35     -0.271267  6 Cl px         
+    19      0.266666  3 H  s                 29     -0.254388  6 Cl pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.106370D-01
+ Vector   25  Occ=0.000000D+00  E= 8.092946D-01
               MO Center=  3.6D-01, -9.3D-01,  4.0D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.008186  6 Cl px                35     -0.922879  6 Cl px         
-    33     -0.537022  6 Cl pz                37      0.493147  6 Cl pz         
-     7     -0.317174  1 C  px                27     -0.291248  6 Cl px         
-    23     -0.210604  5 H  s                 21      0.206466  4 H  s          
-     3      0.187471  1 C  px                 9      0.171055  1 C  pz         
+    31      1.024528  6 Cl px                35     -0.937465  6 Cl px         
+    33     -0.496011  6 Cl pz                37      0.455955  6 Cl pz         
+     7     -0.324344  1 C  px                27     -0.295965  6 Cl px         
+    23     -0.215517  5 H  s                 21      0.201261  4 H  s          
+     3      0.191381  1 C  px                32      0.172101  6 Cl py         
 
- Vector   26  Occ=0.000000D+00  E= 8.677161D-01
+ Vector   26  Occ=0.000000D+00  E= 8.662665D-01
               MO Center=  1.9D-01, -5.9D-01,  1.9D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.236537  6 Cl s                 36      1.177942  6 Cl py         
-     8      0.939749  1 C  py                30     -0.827081  6 Cl s          
-    32     -0.777495  6 Cl py                37     -0.739476  6 Cl pz         
-    35     -0.567679  6 Cl px                33      0.522745  6 Cl pz         
-    31      0.394944  6 Cl px                 4     -0.342912  1 C  py         
+    34      1.234919  6 Cl s                 36      1.177309  6 Cl py         
+     8      0.938315  1 C  py                30     -0.824428  6 Cl s          
+    32     -0.776226  6 Cl py                37     -0.744546  6 Cl pz         
+    35     -0.566798  6 Cl px                33      0.527892  6 Cl pz         
+    31      0.393519  6 Cl px                 4     -0.342219  1 C  py         
 
- Vector   27  Occ=0.000000D+00  E= 9.428834D-01
-              MO Center= -8.9D-02,  3.6D-01, -8.0D-02, r^2= 2.7D+00
+ Vector   27  Occ=0.000000D+00  E= 9.410800D-01
+              MO Center= -8.2D-02,  3.6D-01, -8.3D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.244522  1 C  px                 9     -0.733151  1 C  pz         
-     3     -0.642897  1 C  px                35     -0.569343  6 Cl px         
-    21     -0.463952  4 H  s                 23      0.456899  5 H  s          
-    31      0.384678  6 Cl px                 5      0.376322  1 C  pz         
-    37      0.333057  6 Cl pz                33     -0.226881  6 Cl pz         
+     7      1.256922  1 C  px                 9     -0.708489  1 C  pz         
+     3     -0.648299  1 C  px                35     -0.574109  6 Cl px         
+    23      0.461626  5 H  s                 21     -0.457782  4 H  s          
+    31      0.387793  6 Cl px                 5      0.366158  1 C  pz         
+    37      0.325434  6 Cl pz                33     -0.222033  6 Cl pz         
 
- Vector   28  Occ=0.000000D+00  E= 9.493150D-01
-              MO Center= -1.5D-01,  1.3D-01, -2.9D-01, r^2= 2.7D+00
+ Vector   28  Occ=0.000000D+00  E= 9.474764D-01
+              MO Center= -1.6D-01,  1.3D-01, -2.8D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.214031  1 C  pz                 8      0.786553  1 C  py         
-     7      0.625335  1 C  px                 5     -0.590056  1 C  pz         
-    36     -0.495045  6 Cl py                19     -0.480707  3 H  s          
-    37     -0.453937  6 Cl pz                 4     -0.367976  1 C  py         
-    32      0.338425  6 Cl py                 3     -0.305664  1 C  px         
+     9      1.227883  1 C  pz                 8      0.783877  1 C  py         
+     7      0.599875  1 C  px                 5     -0.595627  1 C  pz         
+    36     -0.496982  6 Cl py                19     -0.483177  3 H  s          
+    37     -0.461009  6 Cl pz                 4     -0.366474  1 C  py         
+    32      0.339824  6 Cl py                33      0.308157  6 Cl pz         
 
 
  center of mass
  --------------
- x =   0.48900549 y =   0.68306637 z =   0.98600616
+ x =   0.48894885 y =   0.68340850 z =   0.98566847
 
  moments of inertia (a.u.)
  ------------------
-         846.695628324600          27.203268581263         -26.982137294374
-          27.203268581263         107.399968114073        -125.894230642257
-         -26.982137294374        -125.894230642257         787.916069816800
+         846.480524324968          27.182827448734         -26.967505791029
+          27.182827448734         107.354488630099        -125.918862205387
+         -26.967505791029        -125.918862205387         787.742658844585
 
   Mulliken analysis of the total density
   --------------------------------------
@@ -18069,11 +17662,11 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
     1 C    6     6.65   1.99  0.38  1.52  1.22  1.54
-    2 F    9     9.86   1.98  0.42  2.47  1.58  3.40
-    3 H    1     0.70   0.46  0.23
-    4 H    1     0.72   0.47  0.24
+    2 F    9     9.85   1.98  0.42  2.47  1.58  3.40
+    3 H    1     0.71   0.46  0.24
+    4 H    1     0.71   0.47  0.24
     5 H    1     0.72   0.48  0.24
-    6 Cl  17    17.37   2.00  1.96  5.91  1.10  2.96  0.90  2.53
+    6 Cl  17    17.36   2.00  1.96  5.91  1.10  2.96  0.90  2.53
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -18082,19 +17675,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -1.181451      0.000000     15.220489
-     1   0 1 0     -3.599411      0.000000     23.774154
-     1   0 0 1     -2.904334      0.000000     31.086781
+     1   1 0 0     -1.180331      0.000000     15.218701
+     1   0 1 0     -3.612326      0.000000     23.785391
+     1   0 0 1     -2.906626      0.000000     31.076007
 
-     2   2 0 0    -19.767888      0.000000     22.914487
-     2   1 1 0     -2.365972      0.000000     -3.327089
-     2   1 0 1     -1.654107      0.000000     29.348740
-     2   0 2 0    -49.888999      0.000000    383.189592
-     2   0 1 1    -11.181287      0.000000     79.867717
-     2   0 0 2    -24.502712      0.000000     75.211861
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -19.756779      0.000000     22.911580
+     2   1 1 0     -2.373311      0.000000     -3.312607
+     2   1 0 1     -1.649137      0.000000     29.334036
+     2   0 2 0    -49.868451      0.000000    383.120307
+     2   0 1 1    -11.183714      0.000000     79.883888
+     2   0 0 2    -24.485636      0.000000     75.167811
 
                               NWChem Gradients Module
                               -----------------------
@@ -18111,43 +17701,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.464095   1.030123  -0.640734    0.001172   0.045449   0.013126
-   2 F       0.621726   5.655281   2.369594    0.001596   0.011051   0.004595
-   3 H       0.058600   2.447270   0.601275   -0.008690  -0.038940  -0.024875
-   4 H       0.493202   0.955465  -2.418633   -0.000250  -0.004101   0.003230
-   5 H      -2.427482   0.573047  -0.766178    0.003951  -0.004330   0.001061
-   6 Cl      0.840306  -2.192935   0.952257    0.002220  -0.009129   0.002863
+   1 C      -0.464114   1.029009  -0.640412    0.002770   0.046277   0.015412
+   2 F       0.621622   5.655455   2.369049    0.000002   0.008562   0.002605
+   3 H       0.058685   2.446834   0.601349   -0.008267  -0.037660  -0.023786
+   4 H       0.493222   0.955748  -2.418274   -0.000258  -0.004141   0.002926
+   5 H      -2.427411   0.573176  -0.765887    0.004003  -0.004169   0.001027
+   6 Cl      0.840253  -2.191972   0.951756    0.001750  -0.008868   0.001818
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     9
- neb: final energy  -595.64710442232160     
- neb: sum0a,sum0b,sum0,sum0_old=  0.26556111343155442       0.18730044398368573       0.18730044398368573       0.26556111343155442                         1 T  0.10000000000000002     
- neb: imax,Gmax=                   99  0.12081431215597216     
+ neb: final energy  -595.64889113579989     
+ neb: sum0a,sum0b,sum0,sum0_old=  0.26686546982019016       0.18686625187579445       0.18686625187579445       0.26686546982019016                         1 T  0.10000000000000002     
+ neb: imax,Gmax=                   99  0.12110648371322325     
 
  neb: Path Energy #                    1
  neb: ----------------------------
- neb:                     1  -595.76264714259776     
- neb:                     2  -595.74615096021409     
- neb:                     3  -595.70353819451964     
- neb:                     4  -595.65516561383595     
- neb:                     5  -595.62194145558499     
- neb:                     6  -595.61312088004331     
- neb:                     7  -595.62142975352333     
- neb:                     8  -595.63729776304194     
- neb:                     9  -595.64710442232160     
- neb:                    10  -595.64682363509269     
+ neb:                     1  -595.76451116536055     
+ neb:                     2  -595.74679592691791     
+ neb:                     3  -595.70424795912288     
+ neb:                     4  -595.65594969697611     
+ neb:                     5  -595.62243569773898     
+ neb:                     6  -595.61342556091427     
+ neb:                     7  -595.62251907447364     
+ neb:                     8  -595.63741382221372     
+ neb:                     9  -595.64889113579989     
+ neb:                    10  -595.64853155068727     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.596E+03                                                *                           
+ neb:   :                                              *                  *                 
+ neb:   :                                                                                   
+ neb:   :                                                                          *        
+ neb:   :                                                                                  *
+ neb:   :                                    *                                              
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                           *                                                       
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                 *                                                                 
+ neb:   :                                                                                   
+ neb: -0.596E+03 *                                                                          
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.550E+01                            0.100E+02
+ neb:                                            Path
 
-
- XYZ FILE for bead_list:bead_list                                         
+ XYZ FILE for bead_list:bead                                              
  ------------------------------------------
                     6
- energy=  -595.76264714259776     
+energy=   -595.764511
 C          -0.129967    1.217025    0.011417
 F          -0.349175    2.621331   -0.010145
 H           0.429645    0.964579    0.895286
@@ -18155,71 +17770,71 @@ H           0.422060    0.933614   -0.867230
 H          -1.081276    0.715716    0.024032
 Cl          0.244232   -1.971061   -0.001723
                     6
- energy=  -595.74615096021409     
-C          -0.146053    1.137016   -0.034246
-F          -0.263481    2.664847    0.148771
-H           0.381219    1.003377    0.824976
-H           0.401546    0.879962   -0.920123
-H          -1.107706    0.663925   -0.030739
-Cl          0.269992   -1.867924    0.062998
+energy=   -595.746796
+C          -0.146099    1.137059   -0.034267
+F          -0.263434    2.664893    0.148795
+H           0.381189    1.003314    0.824955
+H           0.401542    0.879964   -0.920123
+H          -1.107679    0.663946   -0.030721
+Cl          0.270000   -1.867972    0.062998
                     6
- energy=  -595.70353819451964     
-C          -0.162217    1.054403   -0.080710
-F          -0.178290    2.710191    0.307233
-H           0.333151    1.043037    0.755551
-H           0.381196    0.826499   -0.972629
-H          -1.133896    0.612346   -0.085126
-Cl          0.295574   -1.765273    0.127318
+energy=   -595.704248
+C          -0.162291    1.054459   -0.080714
+F          -0.178219    2.710220    0.307257
+H           0.333119    1.043018    0.755523
+H           0.381178    0.826494   -0.972639
+H          -1.133858    0.612364   -0.085112
+Cl          0.295589   -1.765352    0.127323
                     6
- energy=  -595.65516561383595     
-C          -0.177541    0.966984   -0.126839
-F          -0.093975    2.757882    0.464748
-H           0.284773    1.085974    0.686321
-H           0.361323    0.773497   -1.024184
-H          -1.159539    0.561238   -0.138531
-Cl          0.320478   -1.664372    0.190122
+energy=   -595.655950
+C          -0.177615    0.967069   -0.126902
+F          -0.093928    2.757927    0.464777
+H           0.284750    1.085931    0.686291
+H           0.361308    0.773500   -1.024198
+H          -1.159501    0.561236   -0.138470
+Cl          0.320504   -1.664458    0.190140
                     6
- energy=  -595.62194145558499     
-C          -0.191955    0.877542   -0.171782
-F          -0.009984    2.806094    0.621772
-H           0.235676    1.130626    0.616232
-H           0.341622    0.720729   -1.075261
-H          -1.184872    0.510381   -0.191508
-Cl          0.345032   -1.564168    0.252184
+energy=   -595.622436
+C          -0.191976    0.877710   -0.171950
+F          -0.009983    2.806153    0.621861
+H           0.235649    1.130550    0.616196
+H           0.341613    0.720737   -1.075283
+H          -1.184839    0.510350   -0.191377
+Cl          0.345054   -1.564295    0.252190
                     6
- energy=  -595.61312088004331     
-C          -0.205614    0.790237   -0.215068
-F           0.074309    2.853216    0.779109
-H           0.185369    1.174757    0.543961
-H           0.321726    0.667583   -1.126232
-H          -1.209866    0.459215   -0.244601
-Cl          0.369594   -1.463805    0.314469
+energy=   -595.613426
+C          -0.205568    0.790094   -0.215079
+F           0.074234    2.853303    0.779046
+H           0.185385    1.174616    0.543961
+H           0.321727    0.667646   -1.126185
+H          -1.209846    0.459196   -0.244420
+Cl          0.369588   -1.463651    0.314314
                     6
- energy=  -595.62142975352333     
-C          -0.218724    0.706456   -0.256763
-F           0.159027    2.899454    0.937064
-H           0.134017    1.217103    0.469424
-H           0.301582    0.613848   -1.177363
-H          -1.234737    0.407536   -0.298014
-Cl          0.394352   -1.363194    0.377290
+energy=   -595.622519
+C          -0.218733    0.705685   -0.256460
+F           0.158869    2.899506    0.936615
+H           0.134080    1.216839    0.469498
+H           0.301618    0.614026   -1.177133
+H          -1.234681    0.407565   -0.297791
+Cl          0.394365   -1.362417    0.376908
                     6
- energy=  -595.63729776304194     
-C          -0.231772    0.624777   -0.297581
-F           0.243942    2.945760    1.095318
-H           0.082336    1.257283    0.393831
-H           0.281342    0.559860   -1.228609
-H          -1.259694    0.355611   -0.351717
-Cl          0.419364   -1.262086    0.440396
+energy=   -595.637414
+C          -0.231745    0.623657   -0.297238
+F           0.243837    2.945897    1.094745
+H           0.082408    1.256971    0.393921
+H           0.281329    0.560156   -1.228267
+H          -1.259578    0.355660   -0.351383
+Cl          0.419267   -1.261136    0.439859
                     6
- energy=  -595.64710442232160     
-C          -0.245588    0.545117   -0.339062
-F           0.329003    2.992645    1.253935
-H           0.031010    1.295039    0.318181
-H           0.260991    0.505610   -1.279885
-H          -1.284568    0.303243   -0.405444
-Cl          0.444671   -1.160451    0.503913
+energy=   -595.648891
+C          -0.245598    0.544528   -0.338891
+F           0.328948    2.992737    1.253646
+H           0.031055    1.294808    0.318220
+H           0.261002    0.505760   -1.279695
+H          -1.284530    0.303312   -0.405290
+Cl          0.444642   -1.159941    0.503647
                     6
- energy=  -595.64682363509269     
+energy=   -595.648532
 C          -0.260082    0.465317   -0.381633
 F           0.414123    3.040166    1.412717
 H          -0.019845    1.332382    0.243257
@@ -18234,6 +17849,7 @@ Cl          0.470054   -1.059075    0.567428
 @neb nbeads         =        10
 @neb nhist          =        10
 @neb natoms         =         6
+@neb system type    =         0
 @neb stepsize       = 0.100E+00
 @neb trust          = 0.100E+00
 @neb kbeads         = 0.100E+00
@@ -18241,38 +17857,66 @@ Cl          0.470054   -1.059075    0.567428
 @neb Grms tolerance = 0.300E-03
 @neb Xmax tolerance = 0.180E-03
 @neb Xrms tolerance = 0.120E-03
+@neb First Replica  = frozen
+@neb Last Replica   = frozen
 @neb  
 
 @neb Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
 @neb ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb    1    -595.661178    -595.621941    -595.762647    -595.613121  0.12081  0.03226  0.00384  0.00053     39.7
+@neb    1    -595.662036    -595.622436    -595.764511    -595.613426  0.12111  0.03222  0.00385  0.00049     47.7
                                                                     
 
  it,converged=                    1 F
  neb: iteration #                    2
  neb: using fixed point
- neb: |<s|s>|,<g|s>=   4.4367563748709975E-002  0.17052205757240410     
+ neb: |<s|s>|,<g|s>=   3.8407270344991716E-002  0.14939469886910905     
  neb: taking fixed point step, running internal beads
  neb: running bead                     2
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.27834613    2.15534822   -0.06701096     2.000
+     2   -0.49639258    5.03067966    0.28231574     1.720
+     3    0.72226151    1.89242808    1.56145538     1.300
+     4    0.75817247    1.66277645   -1.74070578     1.300
+     5   -2.09464506    1.25449055   -0.05966750     1.300
+     6    0.51120631   -3.52747153    0.12119408     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     24,     0 )       0
+    3 (     13,     0 )       0
+    4 (     14,     0 )       0
+    5 (     14,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      111
+ molecular surface =    107.280 angstrom**2
+ molecular volume  =     66.191 angstrom**3
+ G(cav/disp)       =      1.396 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -18281,31 +17925,6 @@ Cl          0.470054   -1.059075    0.567428
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.27836635    2.15554721   -0.06713590     2.000
-     2   -0.49648186    5.03019687    0.28229755     1.720
-     3    0.72251645    1.89251449    1.56171933     1.300
-     4    0.75815294    1.66275089   -1.74081318     1.300
-     5   -2.09480131    1.25438281   -0.05981182     1.300
-     6    0.51123664   -3.52714084    0.12132498     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   179 )     179
-    2 (     25,   374 )     374
-    3 (      9,   130 )     130
-    4 (     10,   140 )     140
-    5 (     14,   133 )     133
-    6 (     28,   509 )     509
- number of -cosmo- surface points =      104
- molecular surface =     91.157 angstrom**2
- molecular volume  =     56.323 angstrom**3
- G(cav/disp)       =      1.316 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -18341,7 +17960,7 @@ Cl          0.470054   -1.059075    0.567428
 
 
 
- Forming initial guess at      39.8s
+ Forming initial guess at      48.0s
 
 
  Loading old vectors from job with title :
@@ -18349,7 +17968,7 @@ Cl          0.470054   -1.059075    0.567428
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at      39.8s
+ Starting SCF solution at      48.0s
 
 
 
@@ -18362,283 +17981,269 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 104
-rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 104
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.816D+04 #integrals = 1.667D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.7470557955  1.85D-02  4.88D-03     39.2
-                 2     -595.7470815632  4.06D-04  1.49D-04     39.2
-                 3     -595.7470821658  2.89D-05  1.49D-05     39.3
-                 4     -595.7470820401  2.60D-06  1.05D-06     39.4
-                 5     -595.7470821138  7.13D-07  2.63D-07     39.4
+                 1     -595.7476567824  1.75D-02  4.63D-03     48.0
+                 2     -595.7476782838  3.98D-04  1.55D-04     48.2
+                 3     -595.7476783103  3.43D-05  1.80D-05     48.4
+                 4     -595.7476783088  3.86D-06  2.10D-06     48.6
+                 5     -595.7476783071  4.38D-07  2.48D-07     48.7
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7470821138
- (electrostatic) solvation energy =       595.7470821138 (******** kcal/mol)
+                 sol phase energy =      -595.7476783071
+ (electrostatic) solvation energy =       595.7476783071 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.747082113770
-      One-electron energy =   -999.863278594186
-      Two-electron energy =    317.471646213553
- Nuclear repulsion energy =     80.144287463093
-             COSMO energy =      6.500262803770
+         Total SCF energy =   -595.747678307133
+      One-electron energy =   -999.948686527771
+      Two-electron energy =    317.466869465997
+ Nuclear repulsion energy =     80.138469994030
+             COSMO energy =      6.595668760611
 
-        Time for solution =      0.4s
+        Time for solution =      0.7s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9736
-    2  -26.0842
-    3  -11.2223
-    4  -10.3626
-    5   -7.8254
-    6   -7.8254
-    7   -7.8254
-    8   -1.4896
-    9   -0.9515
-   10   -0.9307
-   11   -0.6476
-   12   -0.6307
-   13   -0.5769
-   14   -0.5138
-   15   -0.5129
-   16   -0.3637
-   17   -0.3635
-   18   -0.3603
-   19    0.2863
-   20    0.3183
-   21    0.3642
-   22    0.3772
-   23    0.7366
-   24    0.8633
-   25    0.8680
-   26    0.8723
-   27    0.9390
-   28    0.9529
+    1 -103.9774
+    2  -26.0854
+    3  -11.2241
+    4  -10.3664
+    5   -7.8292
+    6   -7.8292
+    7   -7.8292
+    8   -1.4905
+    9   -0.9546
+   10   -0.9335
+   11   -0.6493
+   12   -0.6319
+   13   -0.5780
+   14   -0.5151
+   15   -0.5145
+   16   -0.3675
+   17   -0.3673
+   18   -0.3642
+   19    0.2844
+   20    0.3167
+   21    0.3627
+   22    0.3757
+   23    0.7332
+   24    0.8599
+   25    0.8645
+   26    0.8687
+   27    0.9370
+   28    0.9514
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.489583D+00
+ Vector    8  Occ=2.000000D+00  E=-1.490490D+00
               MO Center= -2.5D-01,  2.6D+00,  1.4D-01, r^2= 4.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.781729  2 F  s                 10     -0.246628  2 F  s          
-    11      0.235452  2 F  s          
+    15      0.781662  2 F  s                 10     -0.246624  2 F  s          
+    11      0.235498  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-9.514567D-01
-              MO Center=  9.1D-02, -5.1D-01,  3.6D-02, r^2= 3.2D+00
+ Vector    9  Occ=2.000000D+00  E=-9.546370D-01
+              MO Center=  1.1D-01, -6.3D-01,  3.8D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.409594  6 Cl s                 34      0.409974  6 Cl s          
-     6      0.383035  1 C  s                 26     -0.341925  6 Cl s          
-    15     -0.160883  2 F  s          
+    30      0.424936  6 Cl s                 34      0.426187  6 Cl s          
+     6      0.363864  1 C  s                 26     -0.354951  6 Cl s          
+    15     -0.152508  2 F  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.306939D-01
-              MO Center=  5.4D-02, -2.0D-01,  3.5D-02, r^2= 3.5D+00
+ Vector   10  Occ=2.000000D+00  E=-9.334539D-01
+              MO Center=  3.8D-02, -7.6D-02,  3.3D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.441695  1 C  s                 34     -0.389367  6 Cl s          
-    30     -0.373526  6 Cl s                 26      0.315466  6 Cl s          
-    15     -0.186998  2 F  s                  2      0.161524  1 C  s          
-     1     -0.152378  1 C  s          
+     6      0.457770  1 C  s                 34     -0.371582  6 Cl s          
+    30     -0.355962  6 Cl s                 26      0.300739  6 Cl s          
+    15     -0.193280  2 F  s                  2      0.167386  1 C  s          
+     1     -0.157957  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.476299D-01
-              MO Center= -1.6D-01,  1.7D+00,  7.4D-02, r^2= 1.5D+00
+ Vector   11  Occ=2.000000D+00  E=-6.493441D-01
+              MO Center= -1.6D-01,  1.7D+00,  7.5D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.272961  2 F  pz                 5      0.268456  1 C  pz         
-    14      0.252363  2 F  pz                 9      0.223180  1 C  pz         
-    19      0.180862  3 H  s                 16      0.179796  2 F  px         
-    12      0.165517  2 F  px                 3      0.151245  1 C  px         
+    18      0.270305  2 F  pz                 5      0.268569  1 C  pz         
+    14      0.250045  2 F  pz                 9      0.222588  1 C  pz         
+    19      0.181985  3 H  s                 16      0.179954  2 F  px         
+    12      0.165760  2 F  px                 3      0.152979  1 C  px         
 
- Vector   12  Occ=2.000000D+00  E=-6.307201D-01
-              MO Center= -2.4D-01,  1.7D+00, -4.4D-02, r^2= 1.5D+00
+ Vector   12  Occ=2.000000D+00  E=-6.319482D-01
+              MO Center= -2.4D-01,  1.7D+00, -4.6D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.317630  2 F  px                12      0.292781  2 F  px         
-     3      0.250635  1 C  px                 7      0.242399  1 C  px         
-    18     -0.189196  2 F  pz                14     -0.174356  2 F  pz         
-    21      0.153469  4 H  s                 23     -0.151739  5 H  s          
+    16      0.314957  2 F  px                12      0.290584  2 F  px         
+     3      0.250903  1 C  px                 7      0.241769  1 C  px         
+    18     -0.189801  2 F  pz                14     -0.175090  2 F  pz         
+    21      0.154680  4 H  s                 23     -0.152171  5 H  s          
+     5     -0.151055  1 C  pz         
 
- Vector   13  Occ=2.000000D+00  E=-5.768547D-01
+ Vector   13  Occ=2.000000D+00  E=-5.780131D-01
               MO Center= -2.2D-01,  2.2D+00,  1.1D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.462587  2 F  py                13      0.388276  2 F  py         
-     4     -0.242082  1 C  py                18      0.203498  2 F  pz         
-    14      0.175992  2 F  pz                 8     -0.172498  1 C  py         
+    17      0.462352  2 F  py                13      0.388301  2 F  py         
+     4     -0.242259  1 C  py                18      0.202565  2 F  pz         
+    14      0.175269  2 F  pz                 8     -0.173382  1 C  py         
 
- Vector   14  Occ=2.000000D+00  E=-5.137519D-01
-              MO Center= -2.8D-01,  1.9D+00, -3.6D-02, r^2= 1.6D+00
+ Vector   14  Occ=2.000000D+00  E=-5.150983D-01
+              MO Center= -3.0D-01,  1.9D+00, -1.1D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.438325  2 F  px                12      0.372845  2 F  px         
-     3     -0.248806  1 C  px                24      0.200608  5 H  s          
-    18     -0.197204  2 F  pz                23      0.187257  5 H  s          
-    22     -0.181995  4 H  s                 21     -0.169260  4 H  s          
-    14     -0.167566  2 F  pz         
+    16      0.463642  2 F  px                12      0.394691  2 F  px         
+     3     -0.260360  1 C  px                24      0.207807  5 H  s          
+    23      0.193073  5 H  s                 22     -0.165733  4 H  s          
+    21     -0.154331  4 H  s          
 
- Vector   15  Occ=2.000000D+00  E=-5.128633D-01
-              MO Center= -1.2D-01,  2.0D+00,  1.7D-01, r^2= 1.4D+00
+ Vector   15  Occ=2.000000D+00  E=-5.144505D-01
+              MO Center= -1.1D-01,  2.0D+00,  1.5D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.427608  2 F  pz                14      0.364652  2 F  pz         
-     5     -0.246855  1 C  pz                16      0.214732  2 F  px         
-    19     -0.208822  3 H  s                 12      0.182845  2 F  px         
-    20     -0.170337  3 H  s                 17     -0.154680  2 F  py         
+    18      0.450900  2 F  pz                14      0.384640  2 F  pz         
+     5     -0.257960  1 C  pz                19     -0.203558  3 H  s          
+    20     -0.166430  3 H  s                 17     -0.159235  2 F  py         
+    16      0.157062  2 F  px         
 
- Vector   16  Occ=2.000000D+00  E=-3.636895D-01
+ Vector   16  Occ=2.000000D+00  E=-3.674828D-01
               MO Center=  2.7D-01, -1.9D+00,  6.4D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.581023  6 Cl pz                33      0.550503  6 Cl pz         
-    29     -0.263453  6 Cl pz         
+    37      0.562251  6 Cl pz                33      0.532973  6 Cl pz         
+    29     -0.255038  6 Cl pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.634744D-01
+ Vector   17  Occ=2.000000D+00  E=-3.673193D-01
               MO Center=  2.7D-01, -1.9D+00,  6.4D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.578438  6 Cl px                31      0.548511  6 Cl px         
-    27     -0.262451  6 Cl px         
+    35      0.561785  6 Cl px                31      0.532809  6 Cl px         
+    27     -0.254929  6 Cl px         
 
- Vector   18  Occ=2.000000D+00  E=-3.602838D-01
+ Vector   18  Occ=2.000000D+00  E=-3.641849D-01
               MO Center=  2.6D-01, -1.8D+00,  6.5D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.575190  6 Cl py                32      0.551178  6 Cl py         
-    28     -0.263091  6 Cl py         
+    36      0.577044  6 Cl py                32      0.552962  6 Cl py         
+    28     -0.263943  6 Cl py         
 
- Vector   19  Occ=0.000000D+00  E= 2.863134D-01
-              MO Center= -1.2D-01,  1.3D+00,  6.1D-02, r^2= 2.0D+00
+ Vector   19  Occ=0.000000D+00  E= 2.843979D-01
+              MO Center= -1.2D-01,  1.3D+00,  6.0D-02, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.928474  1 C  py                20      0.847486  3 H  s          
-     6     -0.712575  1 C  s                 15     -0.462600  2 F  s          
-    17      0.414831  2 F  py                 4      0.344797  1 C  py         
-    24      0.344322  5 H  s                 22      0.327497  4 H  s          
-     7     -0.274894  1 C  px                 9     -0.253272  1 C  pz         
+     8      0.928293  1 C  py                20      0.842073  3 H  s          
+     6     -0.700899  1 C  s                 15     -0.463585  2 F  s          
+    17      0.416687  2 F  py                 4      0.344807  1 C  py         
+    24      0.341188  5 H  s                 22      0.318727  4 H  s          
+     7     -0.272429  1 C  px                 9     -0.254864  1 C  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.183453D-01
+ Vector   20  Occ=0.000000D+00  E= 3.166710D-01
               MO Center= -2.6D-01,  8.0D-01, -3.5D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.159392  1 C  s                 22     -1.241850  4 H  s          
-    24     -1.196502  5 H  s                 20     -0.551626  3 H  s          
-     9     -0.323560  1 C  pz                17      0.237661  2 F  py         
-    15     -0.192145  2 F  s                 30      0.182589  6 Cl s          
-     1     -0.173744  1 C  s                  8     -0.158848  1 C  py         
+     6      2.164488  1 C  s                 22     -1.230412  4 H  s          
+    24     -1.206878  5 H  s                 20     -0.562357  3 H  s          
+     9     -0.313028  1 C  pz                17      0.236076  2 F  py         
+    15     -0.190122  2 F  s                 30      0.184811  6 Cl s          
+     1     -0.173873  1 C  s                  8     -0.163695  1 C  py         
 
- Vector   21  Occ=0.000000D+00  E= 3.642151D-01
+ Vector   21  Occ=0.000000D+00  E= 3.626615D-01
               MO Center= -3.6D-01,  7.7D-01, -4.4D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.527694  5 H  s                 22      1.487374  4 H  s          
-     7     -1.205893  1 C  px                 9      0.696073  1 C  pz         
-     3     -0.273014  1 C  px                 8     -0.169428  1 C  py         
-     5      0.157761  1 C  pz         
+    24     -1.523989  5 H  s                 22      1.490721  4 H  s          
+     7     -1.210509  1 C  px                 9      0.687036  1 C  pz         
+     3     -0.274114  1 C  px                 8     -0.169976  1 C  py         
+     5      0.156490  1 C  pz         
 
- Vector   22  Occ=0.000000D+00  E= 3.772372D-01
-              MO Center=  2.7D-01,  9.7D-01,  6.3D-01, r^2= 2.4D+00
+ Vector   22  Occ=0.000000D+00  E= 3.756723D-01
+              MO Center=  2.8D-01,  9.7D-01,  6.3D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.032604  3 H  s                  9     -1.248105  1 C  pz         
-     7     -0.676401  1 C  px                22     -0.666953  4 H  s          
-    24     -0.659565  5 H  s                  6     -0.646518  1 C  s          
-     8     -0.387425  1 C  py                 5     -0.239945  1 C  pz         
-    15      0.233627  2 F  s                 17     -0.208373  2 F  py         
+    20      2.031468  3 H  s                  9     -1.254424  1 C  pz         
+    22     -0.682707  4 H  s                  7     -0.666924  1 C  px         
+    24     -0.650302  5 H  s                  6     -0.640357  1 C  s          
+     8     -0.385056  1 C  py                 5     -0.242149  1 C  pz         
+    15      0.232133  2 F  s                 17     -0.207295  2 F  py         
 
- Vector   23  Occ=0.000000D+00  E= 7.365872D-01
-              MO Center=  2.5D-01, -1.7D+00,  5.7D-02, r^2= 2.8D+00
+ Vector   23  Occ=0.000000D+00  E= 7.331603D-01
+              MO Center=  2.4D-01, -1.7D+00,  5.7D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.740830  6 Cl s                 34     -1.597769  6 Cl s          
-    26     -0.417509  6 Cl s                  6     -0.376966  1 C  s          
-     4     -0.280671  1 C  py                 8      0.203545  1 C  py         
-    20      0.157740  3 H  s          
+    30      1.740769  6 Cl s                 34     -1.597923  6 Cl s          
+    26     -0.417438  6 Cl s                  6     -0.382553  1 C  s          
+     4     -0.282290  1 C  py                 8      0.203459  1 C  py         
+    20      0.159739  3 H  s          
 
- Vector   24  Occ=0.000000D+00  E= 8.632723D-01
-              MO Center=  1.5D-01, -1.3D+00,  8.8D-03, r^2= 3.3D+00
+ Vector   24  Occ=0.000000D+00  E= 8.598571D-01
+              MO Center=  1.6D-01, -1.3D+00,  1.2D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.057700  6 Cl pz                37     -0.973752  6 Cl pz         
-     9     -0.677848  1 C  pz                31      0.343109  6 Cl px         
-    35     -0.316037  6 Cl px                29     -0.307743  6 Cl pz         
-    19      0.290614  3 H  s                  7     -0.260971  1 C  px         
-    20      0.249165  3 H  s                  5      0.236559  1 C  pz         
+    33      1.061760  6 Cl pz                37     -0.977883  6 Cl pz         
+     9     -0.667425  1 C  pz                31      0.350237  6 Cl px         
+    35     -0.322676  6 Cl px                29     -0.308889  6 Cl pz         
+    19      0.285622  3 H  s                  7     -0.258287  1 C  px         
+    20      0.247526  3 H  s                  5      0.230231  1 C  pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.679666D-01
-              MO Center=  2.2D-01, -1.5D+00,  6.7D-02, r^2= 3.0D+00
+ Vector   25  Occ=0.000000D+00  E= 8.645435D-01
+              MO Center=  2.3D-01, -1.5D+00,  6.5D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.044987  6 Cl px                35     -0.966988  6 Cl px         
-     7     -0.537995  1 C  px                33     -0.391920  6 Cl pz         
-    37      0.362058  6 Cl pz                32      0.309131  6 Cl py         
-    27     -0.303628  6 Cl px                36     -0.279137  6 Cl py         
-    23     -0.220740  5 H  s                 21      0.217629  4 H  s          
+    31      1.063107  6 Cl px                35     -0.983884  6 Cl px         
+     7     -0.530209  1 C  px                33     -0.392897  6 Cl pz         
+    37      0.363175  6 Cl pz                27     -0.308876  6 Cl px         
+    32      0.260264  6 Cl py                36     -0.235934  6 Cl py         
+    23     -0.225464  5 H  s                 21      0.209194  4 H  s          
 
- Vector   26  Occ=0.000000D+00  E= 8.723274D-01
+ Vector   26  Occ=0.000000D+00  E= 8.687270D-01
               MO Center=  1.9D-01, -1.2D+00,  4.3D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.006424  6 Cl py                36     -0.892026  6 Cl py         
-     4     -0.470298  1 C  py                 8      0.410844  1 C  py         
-    31     -0.345144  6 Cl px                35      0.314526  6 Cl px         
-     6     -0.312173  1 C  s                 28     -0.295027  6 Cl py         
-    23      0.191435  5 H  s                 34      0.178820  6 Cl s          
+    32      1.023953  6 Cl py                36     -0.908766  6 Cl py         
+     4     -0.469241  1 C  py                 8      0.403650  1 C  py         
+     6     -0.317331  1 C  s                 28     -0.300080  6 Cl py         
+    31     -0.290281  6 Cl px                35      0.263763  6 Cl px         
+    34      0.190314  6 Cl s                 30     -0.180078  6 Cl s          
 
- Vector   27  Occ=0.000000D+00  E= 9.389638D-01
-              MO Center= -1.5D-01,  6.0D-01, -1.6D-01, r^2= 3.4D+00
+ Vector   27  Occ=0.000000D+00  E= 9.370043D-01
+              MO Center= -1.5D-01,  6.2D-01, -1.6D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.158327  1 C  pz                 7      0.726602  1 C  px         
-     5     -0.589353  1 C  pz                19     -0.486720  3 H  s          
-    33      0.465426  6 Cl pz                37     -0.459888  6 Cl pz         
-     3     -0.384150  1 C  px                31      0.274422  6 Cl px         
-    23      0.272025  5 H  s                 35     -0.271517  6 Cl px         
+     9      1.161464  1 C  pz                 7      0.733761  1 C  px         
+     5     -0.589396  1 C  pz                19     -0.489980  3 H  s          
+    33      0.456470  6 Cl pz                37     -0.451674  6 Cl pz         
+     3     -0.387064  1 C  px                23      0.274663  5 H  s          
+    31      0.270909  6 Cl px                35     -0.268441  6 Cl px         
 
- Vector   28  Occ=0.000000D+00  E= 9.528611D-01
-              MO Center= -5.7D-02,  8.3D-01,  8.3D-02, r^2= 3.0D+00
+ Vector   28  Occ=0.000000D+00  E= 9.513709D-01
+              MO Center= -6.0D-02,  8.5D-01,  8.4D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.120895  1 C  px                 9     -0.721223  1 C  pz         
-     3     -0.607993  1 C  px                21     -0.473133  4 H  s          
-    23      0.449853  5 H  s                  5      0.388936  1 C  pz         
-    31      0.369717  6 Cl px                35     -0.371194  6 Cl px         
-    33     -0.247235  6 Cl pz                37      0.247665  6 Cl pz         
+     7      1.121969  1 C  px                 9     -0.727472  1 C  pz         
+     3     -0.607407  1 C  px                21     -0.475906  4 H  s          
+    23      0.450664  5 H  s                  5      0.391604  1 C  pz         
+    35     -0.363462  6 Cl px                31      0.361325  6 Cl px         
+    33     -0.243886  6 Cl pz                37      0.244735  6 Cl pz         
 
 
  center of mass
  --------------
- x =   0.06501835 y =   0.04260694 z =   0.12406582
+ x =   0.06502992 y =   0.04253835 z =   0.12402603
 
  moments of inertia (a.u.)
  ------------------
-         985.901878702709         117.893779858393           0.892677717079
-         117.893779858393          26.525410111702          -9.898367642101
-           0.892677717079          -9.898367642101         999.353865539140
+         986.064216042803         117.891037566300           0.896052912532
+         117.891037566300          26.519741538511          -9.921206127368
+           0.896052912532          -9.921206127368         999.513854738952
 
   Mulliken analysis of the total density
   --------------------------------------
@@ -18647,7 +18252,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  -----------   ------   -------------------------------------------------------
     1 C    6     6.25   1.99  0.39  1.53  1.05  1.29
     2 F    9     9.46   1.98  0.44  2.44  1.55  3.05
-    3 H    1     0.75   0.52  0.24
+    3 H    1     0.76   0.52  0.24
     4 H    1     0.77   0.49  0.29
     5 H    1     0.77   0.49  0.29
     6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.14
@@ -18659,19 +18264,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.392391      0.000000      1.938356
-     1   0 1 0      2.140268      0.000000      3.053309
-     1   0 0 1     -0.263824      0.000000      3.961481
+     1   1 0 0     -0.391865      0.000000      1.938686
+     1   0 1 0      2.143976      0.000000      3.050885
+     1   0 0 1     -0.265809      0.000000      3.960157
 
-     2   2 0 0    -20.355780      0.000000     12.611563
-     2   1 1 0      2.810488      0.000000    -56.730956
-     2   1 0 1      0.012121      0.000000     -0.160973
-     2   0 2 0    -42.147173      0.000000    475.016337
-     2   0 1 1     -0.109908      0.000000      4.623019
-     2   0 0 2    -20.013001      0.000000      6.467482
-
-
- Parallel integral file used       4 records with       0 large values
+     2   2 0 0    -20.354707      0.000000     12.609177
+     2   1 1 0      2.798604      0.000000    -56.730056
+     2   1 0 1      0.009109      0.000000     -0.163097
+     2   0 2 0    -42.092924      0.000000    475.094594
+     2   0 1 1     -0.114797      0.000000      4.633606
+     2   0 0 2    -20.011796      0.000000      6.465718
 
                               NWChem Gradients Module
                               -----------------------
@@ -18688,42 +18290,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.278366   2.155547  -0.067136    0.013082  -0.059195   0.008644
-   2 F      -0.496482   5.030197   0.282298    0.008865   0.042992   0.025409
-   3 H       0.722516   1.892514   1.561719   -0.024235   0.029335  -0.033556
-   4 H       0.758153   1.662751  -1.740813   -0.000536  -0.009833   0.000761
-   5 H      -2.094801   1.254383  -0.059812    0.003440  -0.008730  -0.001430
-   6 Cl      0.511237  -3.527141   0.121325   -0.000615   0.005431   0.000171
+   1 C      -0.278346   2.155348  -0.067011    0.013678  -0.059807   0.009148
+   2 F      -0.496393   5.030680   0.282316    0.008252   0.042351   0.024938
+   3 H       0.722262   1.892428   1.561455   -0.023977   0.030246  -0.033542
+   4 H       0.758172   1.662776  -1.740706   -0.000558  -0.009780   0.000796
+   5 H      -2.094645   1.254491  -0.059668    0.003273  -0.008932  -0.001555
+   6 Cl      0.511206  -3.527472   0.121194   -0.000669   0.005922   0.000216
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.36   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.35   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     2
- neb: final energy  -595.74708211376992     
+ neb: final energy  -595.74767830713267     
  neb: running bead                     3
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.31006723    1.99939500   -0.15676284     2.000
+     2   -0.33531449    5.11577201    0.58165814     1.720
+     3    0.63325493    1.96669931    1.43331836     1.300
+     4    0.71979625    1.56185113   -1.84128237     1.300
+     5   -2.14541570    1.15697175   -0.16305626     1.300
+     6    0.56000275   -3.33243777    0.24370593     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     17,     0 )       0
+    2 (     23,     0 )       0
+    3 (     12,     0 )       0
+    4 (     14,     0 )       0
+    5 (     14,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      108
+ molecular surface =    108.191 angstrom**2
+ molecular volume  =     66.825 angstrom**3
+ G(cav/disp)       =      1.401 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -18732,31 +18360,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.31015113    1.99958706   -0.15724144     2.000
-     2   -0.33544758    5.11535901    0.58168461     1.720
-     3    0.63364901    1.96649693    1.43386784     1.300
-     4    0.71980261    1.56185526   -1.84142097     1.300
-     5   -2.14563862    1.15689404   -0.16318952     1.300
-     6    0.56004223   -3.33194086    0.24388044     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   177 )     177
-    2 (     24,   388 )     388
-    3 (      8,   114 )     114
-    4 (     10,   141 )     141
-    5 (     14,   135 )     135
-    6 (     28,   503 )     503
- number of -cosmo- surface points =      103
- molecular surface =     90.887 angstrom**2
- molecular volume  =     56.160 angstrom**3
- G(cav/disp)       =      1.314 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -18792,7 +18395,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at      40.6s
+ Forming initial guess at      48.9s
 
 
  Loading old vectors from job with title :
@@ -18800,7 +18403,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at      40.6s
+ Starting SCF solution at      48.9s
 
 
 
@@ -18813,280 +18416,266 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 104 long, buffer is 103
-rtdb_seq_get: "cosmo:qrawe" is 104 long, buffer is 103
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.892D+04 #integrals = 1.688D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.7053863506  2.03D-02  5.31D-03     40.0
-                 2     -595.7054233060  4.36D-04  2.51D-04     40.0
-                 3     -595.7054236837  5.45D-05  3.02D-05     40.1
-                 4     -595.7054235168  3.47D-06  1.48D-06     40.2
-                 5     -595.7054236794  7.65D-07  3.41D-07     40.2
+                 1     -595.7059542226  1.90D-02  4.98D-03     49.0
+                 2     -595.7059840802  4.18D-04  2.39D-04     49.1
+                 3     -595.7059841186  5.44D-05  3.12D-05     49.3
+                 4     -595.7059841186  8.12D-06  4.41D-06     49.5
+                 5     -595.7059841160  1.30D-06  6.52D-07     49.6
+                 6     -595.7059841332  2.06D-07  9.81D-08     49.7
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7054236794
- (electrostatic) solvation energy =       595.7054236794 (******** kcal/mol)
+                 sol phase energy =      -595.7059841332
+ (electrostatic) solvation energy =       595.7059841332 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.705423679434
-      One-electron energy =   -999.894321789769
-      Two-electron energy =    317.626280472907
- Nuclear repulsion energy =     80.048195608168
-             COSMO energy =      6.514422029260
+         Total SCF energy =   -595.705984133209
+      One-electron energy =   -999.963031101022
+      Two-electron energy =    317.623179554125
+ Nuclear repulsion energy =     80.044336677067
+             COSMO energy =      6.589530736621
 
-        Time for solution =      0.4s
+        Time for solution =      0.8s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9763
-    2  -26.0484
-    3  -11.2293
-    4  -10.3652
-    5   -7.8280
-    6   -7.8279
-    7   -7.8279
-    8   -1.4390
-    9   -0.9617
-   10   -0.9327
-   11   -0.6482
-   12   -0.6110
-   13   -0.5267
-   14   -0.5106
-   15   -0.4957
-   16   -0.3658
-   17   -0.3656
-   18   -0.3608
-   19    0.2220
-   20    0.3119
-   21    0.3602
-   22    0.3814
-   23    0.7372
-   24    0.8537
-   25    0.8624
-   26    0.8926
-   27    0.9313
-   28    0.9467
+    1 -103.9794
+    2  -26.0493
+    3  -11.2303
+    4  -10.3684
+    5   -7.8312
+    6   -7.8311
+    7   -7.8311
+    8   -1.4397
+    9   -0.9640
+   10   -0.9350
+   11   -0.6494
+   12   -0.6118
+   13   -0.5275
+   14   -0.5113
+   15   -0.4967
+   16   -0.3691
+   17   -0.3689
+   18   -0.3640
+   19    0.2208
+   20    0.3110
+   21    0.3593
+   22    0.3805
+   23    0.7344
+   24    0.8511
+   25    0.8595
+   26    0.8896
+   27    0.9297
+   28    0.9456
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.439020D+00
+ Vector    8  Occ=2.000000D+00  E=-1.439684D+00
               MO Center= -1.7D-01,  2.6D+00,  2.9D-01, r^2= 4.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.792766  2 F  s                 10     -0.249091  2 F  s          
-    11      0.237771  2 F  s          
+    15      0.792766  2 F  s                 10     -0.249097  2 F  s          
+    11      0.237808  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-9.617488D-01
-              MO Center=  5.0D-02, -1.5D-01,  3.8D-02, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-9.639890D-01
+              MO Center=  6.4D-02, -2.4D-01,  4.3D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.435680  1 C  s                 30      0.360544  6 Cl s          
-    34      0.353537  6 Cl s                 26     -0.299340  6 Cl s          
-     2      0.167002  1 C  s                  1     -0.154688  1 C  s          
-    15     -0.150859  2 F  s          
+     6      0.421912  1 C  s                 30      0.374523  6 Cl s          
+    34      0.368457  6 Cl s                 26     -0.311245  6 Cl s          
+     2      0.161828  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.326997D-01
-              MO Center=  1.2D-01, -5.6D-01,  6.9D-02, r^2= 3.1D+00
+ Vector   10  Occ=2.000000D+00  E=-9.350457D-01
+              MO Center=  1.0D-01, -4.7D-01,  6.5D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.441466  6 Cl s                 30      0.421156  6 Cl s          
-     6     -0.395161  1 C  s                 26     -0.356190  6 Cl s          
+    34     -0.429174  6 Cl s                  6      0.409964  1 C  s          
+    30     -0.408717  6 Cl s                 26      0.345832  6 Cl s          
+     2      0.153919  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.481696D-01
+ Vector   11  Occ=2.000000D+00  E=-6.493771D-01
               MO Center= -1.3D-01,  1.3D+00,  4.8D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.313460  1 C  pz                 9      0.225653  1 C  pz         
-    19      0.222901  3 H  s                  3      0.176830  1 C  px         
-    17     -0.161151  2 F  py         
+     5      0.313332  1 C  pz                 9      0.225117  1 C  pz         
+    19      0.223304  3 H  s                  3      0.177682  1 C  px         
+    17     -0.160284  2 F  py         
 
- Vector   12  Occ=2.000000D+00  E=-6.109935D-01
+ Vector   12  Occ=2.000000D+00  E=-6.118289D-01
               MO Center= -2.3D-01,  1.3D+00, -1.5D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.302028  1 C  px                 7      0.262749  1 C  px         
-    16      0.215886  2 F  px                12      0.198291  2 F  px         
-    21      0.196327  4 H  s                 23     -0.193428  5 H  s          
-     5     -0.180301  1 C  pz                 9     -0.156771  1 C  pz         
+     3      0.301961  1 C  px                 7      0.262092  1 C  px         
+    16      0.214533  2 F  px                12      0.197196  2 F  px         
+    21      0.196853  4 H  s                 23     -0.193585  5 H  s          
+     5     -0.181303  1 C  pz                 9     -0.157181  1 C  pz         
 
- Vector   13  Occ=2.000000D+00  E=-5.267086D-01
+ Vector   13  Occ=2.000000D+00  E=-5.275269D-01
               MO Center= -1.7D-01,  2.4D+00,  2.4D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.434323  2 F  pz                14      0.372013  2 F  pz         
-    17      0.259550  2 F  py                13      0.217199  2 F  py         
-    16      0.212654  2 F  px                12      0.182873  2 F  px         
-     8     -0.170650  1 C  py                 4     -0.169223  1 C  py         
+    18      0.433581  2 F  pz                14      0.371406  2 F  pz         
+    17      0.259247  2 F  py                13      0.217027  2 F  py         
+    16      0.213947  2 F  px                12      0.184017  2 F  px         
+     8     -0.170948  1 C  py                 4     -0.169247  1 C  py         
 
- Vector   14  Occ=2.000000D+00  E=-5.105972D-01
+ Vector   14  Occ=2.000000D+00  E=-5.113142D-01
               MO Center= -2.0D-01,  2.3D+00,  1.6D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.481254  2 F  px                12      0.411942  2 F  px         
-    18     -0.275951  2 F  pz                14     -0.236156  2 F  pz         
-     3     -0.170661  1 C  px                22     -0.155023  4 H  s          
-    24      0.154696  5 H  s          
+    16      0.481568  2 F  px                12      0.412407  2 F  px         
+    18     -0.276555  2 F  pz                14     -0.236792  2 F  pz         
+     3     -0.170162  1 C  px                22     -0.154518  4 H  s          
+    24      0.154586  5 H  s          
 
- Vector   15  Occ=2.000000D+00  E=-4.957010D-01
+ Vector   15  Occ=2.000000D+00  E=-4.967458D-01
               MO Center= -1.2D-01,  2.1D+00,  2.7D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.413943  2 F  py                13      0.345739  2 F  py         
-    18     -0.257714  2 F  pz                14     -0.221768  2 F  pz         
-    16     -0.207461  2 F  px                 5      0.182557  1 C  pz         
-    12     -0.177088  2 F  px                19      0.170962  3 H  s          
+    17      0.413992  2 F  py                13      0.345885  2 F  py         
+    18     -0.258545  2 F  pz                14     -0.222478  2 F  pz         
+    16     -0.206561  2 F  px                 5      0.182027  1 C  pz         
+    12     -0.176285  2 F  px                19      0.170373  3 H  s          
 
- Vector   16  Occ=2.000000D+00  E=-3.658385D-01
+ Vector   16  Occ=2.000000D+00  E=-3.690554D-01
               MO Center=  3.0D-01, -1.8D+00,  1.3D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.552362  6 Cl pz                33      0.524794  6 Cl pz         
-    29     -0.250996  6 Cl pz                35      0.181480  6 Cl px         
-    31      0.172439  6 Cl px         
+    37      0.580983  6 Cl pz                33      0.552104  6 Cl pz         
+    29     -0.264045  6 Cl pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.655565D-01
+ Vector   17  Occ=2.000000D+00  E=-3.688549D-01
               MO Center=  2.9D-01, -1.8D+00,  1.3D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.549501  6 Cl px                31      0.522505  6 Cl px         
-    27     -0.249849  6 Cl px                37     -0.180030  6 Cl pz         
-    33     -0.171140  6 Cl pz         
+    35      0.578764  6 Cl px                31      0.550294  6 Cl px         
+    27     -0.263143  6 Cl px         
 
- Vector   18  Occ=2.000000D+00  E=-3.608030D-01
+ Vector   18  Occ=2.000000D+00  E=-3.639737D-01
               MO Center=  2.8D-01, -1.6D+00,  1.4D-01, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.573243  6 Cl py                32      0.545274  6 Cl py         
-    28     -0.260512  6 Cl py         
+    36      0.573557  6 Cl py                32      0.545640  6 Cl py         
+    28     -0.260675  6 Cl py         
 
- Vector   19  Occ=0.000000D+00  E= 2.220049D-01
+ Vector   19  Occ=0.000000D+00  E= 2.207629D-01
               MO Center= -1.9D-01,  1.4D+00, -4.5D-02, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.705197  1 C  py                17      0.423235  2 F  py         
-     4      0.392105  1 C  py                15     -0.357211  2 F  s          
-    20      0.319617  3 H  s                 13      0.261212  2 F  py         
-     7     -0.221244  1 C  px                 9     -0.219156  1 C  pz         
+     8      0.705530  1 C  py                17      0.423542  2 F  py         
+     4      0.391728  1 C  py                15     -0.357068  2 F  s          
+    20      0.319270  3 H  s                 13      0.261432  2 F  py         
+     7     -0.220325  1 C  px                 9     -0.219124  1 C  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.118938D-01
+ Vector   20  Occ=0.000000D+00  E= 3.110192D-01
               MO Center= -2.6D-01,  7.3D-01, -3.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.270211  1 C  s                 22     -1.283329  4 H  s          
-    24     -1.257578  5 H  s                 20     -0.789253  3 H  s          
-     8     -0.453755  1 C  py                 9     -0.231229  1 C  pz         
-     1     -0.158754  1 C  s          
+     6      2.271743  1 C  s                 22     -1.276227  4 H  s          
+    24     -1.262108  5 H  s                 20     -0.793024  3 H  s          
+     8     -0.453280  1 C  py                 9     -0.226443  1 C  pz         
+     1     -0.158814  1 C  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.601803D-01
-              MO Center= -3.7D-01,  7.2D-01, -5.0D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.593255D-01
+              MO Center= -3.7D-01,  7.2D-01, -5.1D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.522123  5 H  s                 22      1.510322  4 H  s          
-     7     -1.197255  1 C  px                 9      0.716546  1 C  pz         
-     3     -0.268331  1 C  px                 8     -0.166115  1 C  py         
-     5      0.159700  1 C  pz         
+    24     -1.519735  5 H  s                 22      1.512097  4 H  s          
+     7     -1.199277  1 C  px                 9      0.712076  1 C  pz         
+     3     -0.268958  1 C  px                 8     -0.165491  1 C  py         
+     5      0.159433  1 C  pz         
 
- Vector   22  Occ=0.000000D+00  E= 3.814283D-01
+ Vector   22  Occ=0.000000D+00  E= 3.804673D-01
               MO Center=  2.7D-01,  9.8D-01,  6.5D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.297881  3 H  s                  9     -1.351238  1 C  pz         
-     6     -0.779425  1 C  s                  7     -0.765916  1 C  px         
-    24     -0.692664  5 H  s                 22     -0.652742  4 H  s          
-     8     -0.348905  1 C  py                 5     -0.223477  1 C  pz         
+    20      2.298846  3 H  s                  9     -1.354032  1 C  pz         
+     6     -0.777490  1 C  s                  7     -0.762465  1 C  px         
+    24     -0.689823  5 H  s                 22     -0.659657  4 H  s          
+     8     -0.348645  1 C  py                 5     -0.224474  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.372301D-01
+ Vector   23  Occ=0.000000D+00  E= 7.343699D-01
               MO Center=  2.9D-01, -1.7D+00,  1.3D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.749969  6 Cl s                 34     -1.602027  6 Cl s          
-    26     -0.420426  6 Cl s                  6     -0.361692  1 C  s          
-     4     -0.240696  1 C  py                36      0.179874  6 Cl py         
-    32     -0.177196  6 Cl py                 8      0.167775  1 C  py         
+    30      1.750797  6 Cl s                 34     -1.603050  6 Cl s          
+    26     -0.420557  6 Cl s                  6     -0.365412  1 C  s          
+     4     -0.241157  1 C  py                36      0.174944  6 Cl py         
+    32     -0.171671  6 Cl py                 8      0.166621  1 C  py         
+    20      0.151262  3 H  s          
 
- Vector   24  Occ=0.000000D+00  E= 8.537153D-01
-              MO Center=  9.3D-02, -8.9D-01, -1.4D-02, r^2= 3.6D+00
+ Vector   24  Occ=0.000000D+00  E= 8.511157D-01
+              MO Center=  9.8D-02, -9.2D-01, -9.6D-03, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.945111  6 Cl pz                 9      0.871861  1 C  pz         
-    37      0.860045  6 Cl pz                 7      0.396541  1 C  px         
-    31     -0.364181  6 Cl px                19     -0.349844  3 H  s          
-    20     -0.350905  3 H  s                 35      0.331857  6 Cl px         
-     5     -0.318654  1 C  pz                29      0.275775  6 Cl pz         
+    33      0.956624  6 Cl pz                37     -0.871219  6 Cl pz         
+     9     -0.862138  1 C  pz                 7     -0.384588  1 C  px         
+    31      0.354449  6 Cl px                20      0.350441  3 H  s          
+    19      0.344993  3 H  s                 35     -0.323217  6 Cl px         
+     5      0.312438  1 C  pz                29     -0.279076  6 Cl pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.624146D-01
-              MO Center=  2.3D-01, -1.2D+00,  1.1D-01, r^2= 3.2D+00
+ Vector   25  Occ=0.000000D+00  E= 8.595021D-01
+              MO Center=  2.4D-01, -1.2D+00,  1.1D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.010449  6 Cl px                35     -0.927932  6 Cl px         
-     7     -0.623477  1 C  px                33     -0.445034  6 Cl pz         
-    37      0.408606  6 Cl pz                27     -0.294121  6 Cl px         
-    23     -0.274565  5 H  s                 21      0.244781  4 H  s          
-     3      0.233607  1 C  px                 9      0.222108  1 C  pz         
+    31      1.020814  6 Cl px                35     -0.937917  6 Cl px         
+     7     -0.616289  1 C  px                33     -0.435688  6 Cl pz         
+    37      0.400273  6 Cl pz                27     -0.297102  6 Cl px         
+    23     -0.271524  5 H  s                 21      0.237688  4 H  s          
+     3      0.228069  1 C  px                 9      0.206788  1 C  pz         
 
- Vector   26  Occ=0.000000D+00  E= 8.925653D-01
-              MO Center=  2.1D-01, -1.2D+00,  9.4D-02, r^2= 2.9D+00
+ Vector   26  Occ=0.000000D+00  E= 8.896029D-01
+              MO Center=  2.1D-01, -1.2D+00,  9.5D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.060603  6 Cl py                36     -0.950966  6 Cl py         
-     4     -0.382724  1 C  py                 6     -0.335970  1 C  s          
-    28     -0.309575  6 Cl py                31     -0.273494  6 Cl px         
-     8      0.267888  1 C  py                35      0.250464  6 Cl px         
-    33     -0.199217  6 Cl pz                37      0.184774  6 Cl pz         
+    32      1.062965  6 Cl py                36     -0.954058  6 Cl py         
+     4     -0.380169  1 C  py                 6     -0.336848  1 C  s          
+    28     -0.310198  6 Cl py                31     -0.270302  6 Cl px         
+     8      0.264599  1 C  py                35      0.247601  6 Cl px         
+    33     -0.201564  6 Cl pz                37      0.187024  6 Cl pz         
 
- Vector   27  Occ=0.000000D+00  E= 9.313330D-01
-              MO Center= -9.1D-02,  1.9D-01, -1.6D-01, r^2= 3.8D+00
+ Vector   27  Occ=0.000000D+00  E= 9.297233D-01
+              MO Center= -9.6D-02,  2.2D-01, -1.6D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.107494  1 C  pz                 7      0.705181  1 C  px         
-    33      0.568080  6 Cl pz                37     -0.564540  6 Cl pz         
-     5     -0.542029  1 C  pz                19     -0.413270  3 H  s          
-     3     -0.363816  1 C  px                31      0.326384  6 Cl px         
-    35     -0.325002  6 Cl px                23      0.270177  5 H  s          
+     9      1.117367  1 C  pz                 7      0.710620  1 C  px         
+    33      0.558782  6 Cl pz                37     -0.556120  6 Cl pz         
+     5     -0.545150  1 C  pz                19     -0.418073  3 H  s          
+     3     -0.365570  1 C  px                31      0.321076  6 Cl px         
+    35     -0.320151  6 Cl px                23      0.271223  5 H  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.467042D-01
-              MO Center= -4.8D-02,  6.0D-01,  5.5D-02, r^2= 3.3D+00
+ Vector   28  Occ=0.000000D+00  E= 9.456454D-01
+              MO Center= -5.1D-02,  6.2D-01,  5.5D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.059899  1 C  px                 9     -0.698311  1 C  pz         
-     3     -0.583107  1 C  px                35     -0.462656  6 Cl px         
-    21     -0.454812  4 H  s                 31      0.455477  6 Cl px         
-    23      0.426366  5 H  s                  5      0.380346  1 C  pz         
-    37      0.312503  6 Cl pz                33     -0.308796  6 Cl pz         
+     7      1.065697  1 C  px                 9     -0.701457  1 C  pz         
+     3     -0.585055  1 C  px                21     -0.457890  4 H  s          
+    35     -0.453826  6 Cl px                31      0.445792  6 Cl px         
+    23      0.429142  5 H  s                  5      0.381544  1 C  pz         
+    37      0.306046  6 Cl pz                33     -0.301789  6 Cl pz         
 
 
  center of mass
  --------------
- x =   0.12597151 y =   0.13605379 z =   0.24810856
+ x =   0.12600015 y =   0.13588628 z =   0.24809201
 
  moments of inertia (a.u.)
  ------------------
-         949.829414195307         106.590226486053           0.569216540537
-         106.590226486053          28.805970355765         -21.765783911681
-           0.569216540537         -21.765783911681         958.487078751008
+         950.013447913236         106.581711817871           0.574749336787
+         106.581711817871          28.793185966818         -21.798313768126
+           0.574749336787         -21.798313768126         958.672214592629
 
   Mulliken analysis of the total density
   --------------------------------------
@@ -19107,19 +18696,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.517520      0.000000      3.848596
-     1   0 1 0      1.621447      0.000000      6.078005
-     1   0 0 1     -0.596181      0.000000      7.866938
+     1   1 0 0     -0.517239      0.000000      3.849448
+     1   0 1 0      1.625381      0.000000      6.072398
+     1   0 0 1     -0.596339      0.000000      7.866327
 
-     2   2 0 0    -20.203988      0.000000     12.445284
-     2   1 1 0      2.666415      0.000000    -50.998908
-     2   1 0 1     -0.026500      0.000000      0.791661
-     2   0 2 0    -42.611383      0.000000    455.868185
-     2   0 1 1     -0.533089      0.000000     10.833975
-     2   0 0 2    -20.019704      0.000000      9.678121
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -20.203965      0.000000     12.441952
+     2   1 1 0      2.661078      0.000000    -50.995726
+     2   1 0 1     -0.027754      0.000000      0.788520
+     2   0 2 0    -42.579895      0.000000    455.958866
+     2   0 1 1     -0.532030      0.000000     10.848242
+     2   0 0 2    -20.018311      0.000000      9.673367
 
                               NWChem Gradients Module
                               -----------------------
@@ -19136,42 +18722,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.310151   1.999587  -0.157241    0.027290  -0.069828   0.031623
-   2 F      -0.335448   5.115359   0.581685    0.016776   0.051590   0.041313
-   3 H       0.633649   1.966497   1.433868   -0.047600   0.040607  -0.071599
-   4 H       0.719803   1.561855  -1.841421   -0.002463  -0.016173   0.001948
-   5 H      -2.145639   1.156894  -0.163190    0.006971  -0.014282  -0.003541
-   6 Cl      0.560042  -3.331941   0.243880   -0.000974   0.008086   0.000257
+   1 C      -0.310067   1.999395  -0.156763    0.028319  -0.070312   0.032170
+   2 F      -0.335314   5.115772   0.581658    0.016257   0.051349   0.041321
+   3 H       0.633255   1.966699   1.433318   -0.047886   0.040503  -0.072248
+   4 H       0.719796   1.561851  -1.841282   -0.002462  -0.016100   0.001890
+   5 H      -2.145416   1.156972  -0.163056    0.006734  -0.014449  -0.003573
+   6 Cl      0.560003  -3.332438   0.243706   -0.000962   0.009008   0.000440
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     3
- neb: final energy  -595.70542367943369     
+ neb: final energy  -595.70598413320920     
  neb: running bead                     4
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.33850493    1.82986685   -0.24438993     2.000
+     2   -0.17691015    5.20805445    0.87838351     1.720
+     3    0.54272606    2.04961071    1.30447717     1.300
+     4    0.68288669    1.46243685   -1.93930711     1.300
+     5   -2.19487629    1.06087071   -0.26351785     1.300
+     6    0.60693514   -3.14258814    0.36193516     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     24,     0 )       0
+    3 (      9,     0 )       0
+    4 (     14,     0 )       0
+    5 (     14,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      107
+ molecular surface =    107.263 angstrom**2
+ molecular volume  =     66.247 angstrom**3
+ G(cav/disp)       =      1.396 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -19180,31 +18792,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.33866839    1.82969675   -0.24500908     2.000
-     2   -0.17699768    5.20770201    0.87837964     1.720
-     3    0.54323577    2.04964633    1.30534994     1.300
-     4    0.68288508    1.46245744   -1.93943476     1.300
-     5   -2.19511397    1.06087445   -0.26371886     1.300
-     6    0.60691572   -3.14212556    0.36201407     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   177 )     177
-    2 (     24,   408 )     408
-    3 (      8,    86 )      86
-    4 (     10,   143 )     143
-    5 (     14,   137 )     137
-    6 (     28,   487 )     487
- number of -cosmo- surface points =      102
- molecular surface =     89.932 angstrom**2
- molecular volume  =     55.578 angstrom**3
- G(cav/disp)       =      1.310 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -19240,7 +18827,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at      41.5s
+ Forming initial guess at      50.0s
 
 
  Loading old vectors from job with title :
@@ -19248,7 +18835,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at      41.5s
+ Starting SCF solution at      50.0s
 
 
 
@@ -19261,285 +18848,268 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 103 long, buffer is 102
-rtdb_seq_get: "cosmo:qrawe" is 103 long, buffer is 102
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.916D+04 #integrals = 1.720D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6572163903  1.77D-02  4.89D-03     40.8
-                 2     -595.6572431865  2.87D-04  1.54D-04     40.9
-                 3     -595.6572433762  4.17D-05  2.04D-05     41.0
-                 4     -595.6572433523  4.27D-06  2.16D-06     41.1
-                 5     -595.6572435448  1.04D-06  4.60D-07     41.1
-                 6     -595.6572433867  1.42D-06  8.76D-07     41.2
-                 7     -595.6572435297  7.99D-07  3.86D-07     41.2
+                 1     -595.6578256799  1.59D-02  4.54D-03     50.0
+                 2     -595.6578465086  2.83D-04  1.53D-04     50.1
+                 3     -595.6578465306  4.34D-05  2.34D-05     50.4
+                 4     -595.6578465339  7.78D-06  4.09D-06     50.6
+                 5     -595.6578465314  1.42D-06  7.52D-07     50.7
+                 6     -595.6578465436  2.64D-07  1.32D-07     50.8
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6572435297
- (electrostatic) solvation energy =       595.6572435297 (******** kcal/mol)
+                 sol phase energy =      -595.6578465436
+ (electrostatic) solvation energy =       595.6578465436 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.657243529694
-      One-electron energy =   -999.912609242305
-      Two-electron energy =    317.779172310257
- Nuclear repulsion energy =     79.983957565652
-             COSMO energy =      6.492235836702
+         Total SCF energy =   -595.657846543614
+      One-electron energy =   -999.976972621728
+      Two-electron energy =    317.778588835987
+ Nuclear repulsion energy =     79.982249341365
+             COSMO energy =      6.558287900762
 
-        Time for solution =      0.5s
+        Time for solution =      0.9s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9831
-    2  -25.9934
-    3  -11.2401
-    4  -10.3721
-    5   -7.8350
-    6   -7.8347
-    7   -7.8347
-    8   -1.3847
-    9   -0.9761
-   10   -0.9356
-   11   -0.6586
-   12   -0.6107
-   13   -0.4809
-   14   -0.4803
-   15   -0.4546
-   16   -0.3710
-   17   -0.3706
-   18   -0.3610
-   19    0.1599
-   20    0.3096
-   21    0.3550
-   22    0.3924
-   23    0.7393
-   24    0.8413
-   25    0.8533
-   26    0.9135
-   27    0.9310
-   28    0.9387
+    1 -103.9859
+    2  -25.9943
+    3  -11.2407
+    4  -10.3749
+    5   -7.8378
+    6   -7.8375
+    7   -7.8374
+    8   -1.3856
+    9   -0.9779
+   10   -0.9376
+   11   -0.6595
+   12   -0.6113
+   13   -0.4817
+   14   -0.4812
+   15   -0.4556
+   16   -0.3739
+   17   -0.3736
+   18   -0.3635
+   19    0.1591
+   20    0.3091
+   21    0.3543
+   22    0.3922
+   23    0.7368
+   24    0.8393
+   25    0.8508
+   26    0.9110
+   27    0.9295
+   28    0.9377
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.384707D+00
+ Vector    8  Occ=2.000000D+00  E=-1.385551D+00
               MO Center= -9.3D-02,  2.7D+00,  4.5D-01, r^2= 4.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.803683  2 F  s                 10     -0.250724  2 F  s          
-    11      0.237338  2 F  s          
+    15      0.803703  2 F  s                 10     -0.250729  2 F  s          
+    11      0.237348  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-9.761426D-01
-              MO Center=  3.6D-02, -7.6D-02,  2.7D-02, r^2= 2.5D+00
+ Vector    9  Occ=2.000000D+00  E=-9.778716D-01
+              MO Center=  4.7D-02, -1.4D-01,  3.4D-02, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.447699  1 C  s                 30      0.348724  6 Cl s          
-    34      0.331723  6 Cl s                 26     -0.287275  6 Cl s          
-     2      0.178193  1 C  s                  1     -0.161479  1 C  s          
+     6      0.438224  1 C  s                 30      0.358975  6 Cl s          
+    34      0.342914  6 Cl s                 26     -0.296065  6 Cl s          
+     2      0.174498  1 C  s                  1     -0.158125  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.356102D-01
-              MO Center=  1.4D-01, -6.3D-01,  9.4D-02, r^2= 2.8D+00
+ Vector   10  Occ=2.000000D+00  E=-9.376478D-01
+              MO Center=  1.3D-01, -5.6D-01,  8.8D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.457022  6 Cl s                 30      0.432536  6 Cl s          
-     6     -0.382636  1 C  s                 26     -0.366341  6 Cl s          
-     2     -0.150732  1 C  s          
+    34      0.448861  6 Cl s                 30      0.423934  6 Cl s          
+     6     -0.393752  1 C  s                 26     -0.359259  6 Cl s          
+     2     -0.154976  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.585887D-01
-              MO Center= -1.3D-01,  1.1D+00,  9.4D-04, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-6.594668D-01
+              MO Center= -1.3D-01,  1.1D+00,  5.4D-04, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.341065  1 C  pz                19      0.247488  3 H  s          
-     9      0.233988  1 C  pz                 3      0.191762  1 C  px         
+     5      0.340972  1 C  pz                19      0.247499  3 H  s          
+     9      0.233603  1 C  pz                 3      0.192232  1 C  px         
 
- Vector   12  Occ=2.000000D+00  E=-6.106987D-01
+ Vector   12  Occ=2.000000D+00  E=-6.113025D-01
               MO Center= -2.6D-01,  9.2D-01, -2.9D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.339384  1 C  px                 7      0.263046  1 C  px         
-    21      0.225772  4 H  s                 23     -0.221985  5 H  s          
-     5     -0.203061  1 C  pz                22      0.159999  4 H  s          
-     9     -0.157228  1 C  pz                24     -0.156721  5 H  s          
+     3      0.339083  1 C  px                 7      0.262541  1 C  px         
+    21      0.225857  4 H  s                 23     -0.221873  5 H  s          
+     5     -0.203525  1 C  pz                22      0.159911  4 H  s          
+     9     -0.157739  1 C  pz                24     -0.156991  5 H  s          
 
- Vector   13  Occ=2.000000D+00  E=-4.809127D-01
+ Vector   13  Occ=2.000000D+00  E=-4.817384D-01
               MO Center= -1.1D-01,  2.6D+00,  4.2D-01, r^2= 7.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.539840  2 F  px                12      0.456735  2 F  px         
-    18     -0.275696  2 F  pz                14     -0.233185  2 F  pz         
+    16      0.553658  2 F  px                12      0.468492  2 F  px         
+    18     -0.247362  2 F  pz                14     -0.209215  2 F  pz         
 
- Vector   14  Occ=2.000000D+00  E=-4.802843D-01
-              MO Center= -9.2D-02,  2.6D+00,  4.3D-01, r^2= 8.4D-01
+ Vector   14  Occ=2.000000D+00  E=-4.812232D-01
+              MO Center= -9.1D-02,  2.6D+00,  4.3D-01, r^2= 8.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.527180  2 F  pz                14      0.446706  2 F  pz         
-    16      0.273315  2 F  px                12      0.231680  2 F  px         
-     6     -0.168116  1 C  s          
+    18      0.540978  2 F  pz                14      0.458372  2 F  pz         
+    16      0.244311  2 F  px                12      0.207118  2 F  px         
+     6     -0.167436  1 C  s          
 
- Vector   15  Occ=2.000000D+00  E=-4.545825D-01
-              MO Center= -5.6D-02,  1.9D+00,  3.3D-01, r^2= 2.6D+00
+ Vector   15  Occ=2.000000D+00  E=-4.556400D-01
+              MO Center= -5.5D-02,  1.9D+00,  3.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.498571  2 F  py                13      0.414954  2 F  py         
-     8     -0.203945  1 C  py                32      0.163568  6 Cl py         
+    17      0.497589  2 F  py                13      0.414200  2 F  py         
+     8     -0.203607  1 C  py                32      0.166540  6 Cl py         
 
- Vector   16  Occ=2.000000D+00  E=-3.710336D-01
+ Vector   16  Occ=2.000000D+00  E=-3.738582D-01
               MO Center=  3.2D-01, -1.6D+00,  1.9D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.535484  6 Cl pz                33      0.512930  6 Cl pz         
-    29     -0.244881  6 Cl pz                35      0.219085  6 Cl px         
-    31      0.209741  6 Cl px         
+    37      0.577497  6 Cl pz                33      0.553180  6 Cl pz         
+    29     -0.264093  6 Cl pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.705686D-01
+ Vector   17  Occ=2.000000D+00  E=-3.735797D-01
               MO Center=  3.2D-01, -1.6D+00,  1.9D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.531254  6 Cl px                31      0.509614  6 Cl px         
-    27     -0.243200  6 Cl px                37     -0.220441  6 Cl pz         
-    33     -0.211432  6 Cl pz         
+    35      0.573236  6 Cl px                31      0.549472  6 Cl px         
+    27     -0.262269  6 Cl px         
 
- Vector   18  Occ=2.000000D+00  E=-3.609703D-01
-              MO Center=  2.7D-01, -1.1D+00,  2.3D-01, r^2= 3.2D+00
+ Vector   18  Occ=2.000000D+00  E=-3.635143D-01
+              MO Center=  2.7D-01, -1.1D+00,  2.3D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.554503  6 Cl py                32      0.519496  6 Cl py         
-    28     -0.248581  6 Cl py                17     -0.210647  2 F  py         
-    13     -0.167744  2 F  py         
+    36      0.553694  6 Cl py                32      0.518818  6 Cl py         
+    28     -0.248229  6 Cl py                17     -0.213218  2 F  py         
+    13     -0.169956  2 F  py         
 
- Vector   19  Occ=0.000000D+00  E= 1.599454D-01
+ Vector   19  Occ=0.000000D+00  E= 1.590955D-01
               MO Center= -1.8D-01,  1.3D+00, -6.5D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.648580  1 C  py                 4      0.417511  1 C  py         
-    17      0.339752  2 F  py                15     -0.234755  2 F  s          
-    13      0.224462  2 F  py                 7     -0.177656  1 C  px         
-     6      0.169377  1 C  s                 18      0.167722  2 F  pz         
-    36      0.164949  6 Cl py                 9     -0.157300  1 C  pz         
+     8      0.648747  1 C  py                 4      0.417388  1 C  py         
+    17      0.339881  2 F  py                15     -0.234783  2 F  s          
+    13      0.224569  2 F  py                 7     -0.177168  1 C  px         
+     6      0.168311  1 C  s                 18      0.167651  2 F  pz         
+    36      0.164007  6 Cl py                 9     -0.157588  1 C  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.096205D-01
+ Vector   20  Occ=0.000000D+00  E= 3.090658D-01
               MO Center= -3.3D-01,  6.7D-01, -4.9D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.212475  1 C  s                 22     -1.334448  4 H  s          
-    24     -1.303401  5 H  s                 20     -0.595277  3 H  s          
-     8     -0.421359  1 C  py                 9     -0.345097  1 C  pz         
-     1     -0.152370  1 C  s          
+     6      2.211801  1 C  s                 22     -1.329679  4 H  s          
+    24     -1.308720  5 H  s                 20     -0.593320  3 H  s          
+     8     -0.422269  1 C  py                 9     -0.344158  1 C  pz         
+     1     -0.152304  1 C  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.549712D-01
+ Vector   21  Occ=0.000000D+00  E= 3.543096D-01
               MO Center= -4.0D-01,  6.7D-01, -5.6D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.538169  5 H  s                 22      1.521145  4 H  s          
-     7     -1.205670  1 C  px                 9      0.720400  1 C  pz         
-     3     -0.266061  1 C  px                 8     -0.166959  1 C  py         
-     5      0.157771  1 C  pz         
+    24     -1.534654  5 H  s                 22      1.523474  4 H  s          
+     7     -1.206083  1 C  px                 9      0.718612  1 C  pz         
+     3     -0.266265  1 C  px                 8     -0.166159  1 C  py         
+     5      0.157921  1 C  pz         
 
- Vector   22  Occ=0.000000D+00  E= 3.924243D-01
+ Vector   22  Occ=0.000000D+00  E= 3.922264D-01
               MO Center=  2.9D-01,  1.0D+00,  7.1D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.535155  3 H  s                  9     -1.398427  1 C  pz         
-     6     -1.026975  1 C  s                  7     -0.793586  1 C  px         
-    24     -0.625786  5 H  s                 22     -0.574991  4 H  s          
-     8     -0.371544  1 C  py                 5     -0.203216  1 C  pz         
+    20      2.539452  3 H  s                  9     -1.399915  1 C  pz         
+     6     -1.032555  1 C  s                  7     -0.792252  1 C  px         
+    24     -0.622395  5 H  s                 22     -0.575921  4 H  s          
+     8     -0.370859  1 C  py                 5     -0.203383  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.393084D-01
+ Vector   23  Occ=0.000000D+00  E= 7.368401D-01
               MO Center=  3.5D-01, -1.7D+00,  2.2D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.752667  6 Cl s                 34     -1.606405  6 Cl s          
-    26     -0.420157  6 Cl s                  6     -0.348230  1 C  s          
-    32     -0.242846  6 Cl py                36      0.237042  6 Cl py         
-     4     -0.188497  1 C  py         
+    30      1.754066  6 Cl s                 34     -1.608030  6 Cl s          
+    26     -0.420412  6 Cl s                  6     -0.350723  1 C  s          
+    32     -0.238668  6 Cl py                36      0.233102  6 Cl py         
+     4     -0.188401  1 C  py         
 
- Vector   24  Occ=0.000000D+00  E= 8.413011D-01
-              MO Center=  6.0D-02, -6.8D-01, -2.9D-02, r^2= 3.4D+00
+ Vector   24  Occ=0.000000D+00  E= 8.392785D-01
+              MO Center=  6.5D-02, -7.1D-01, -2.2D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.970088  1 C  pz                33     -0.869411  6 Cl pz         
-    37      0.777750  6 Cl pz                 7      0.455209  1 C  px         
-    20     -0.400482  3 H  s                 19     -0.381540  3 H  s          
-     5     -0.361151  1 C  pz                31     -0.350463  6 Cl px         
-    35      0.314145  6 Cl px                32     -0.264412  6 Cl py         
+     9      0.962747  1 C  pz                33     -0.882194  6 Cl pz         
+    37      0.790173  6 Cl pz                 7      0.441363  1 C  px         
+    20     -0.400533  3 H  s                 19     -0.376993  3 H  s          
+     5     -0.356258  1 C  pz                31     -0.340972  6 Cl px         
+    35      0.305951  6 Cl px                32     -0.265310  6 Cl py         
 
- Vector   25  Occ=0.000000D+00  E= 8.533424D-01
-              MO Center=  2.3D-01, -9.4D-01,  1.4D-01, r^2= 3.3D+00
+ Vector   25  Occ=0.000000D+00  E= 8.508077D-01
+              MO Center=  2.3D-01, -9.7D-01,  1.4D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.954676  6 Cl px                35     -0.866646  6 Cl px         
-     7     -0.698073  1 C  px                33     -0.449188  6 Cl pz         
-    37      0.408101  6 Cl pz                23     -0.301030  5 H  s          
-     3      0.286036  1 C  px                 9      0.277281  1 C  pz         
-    27     -0.278525  6 Cl px                21      0.276611  4 H  s          
+    31      0.966630  6 Cl px                35     -0.878210  6 Cl px         
+     7     -0.690508  1 C  px                33     -0.440895  6 Cl pz         
+    37      0.400973  6 Cl pz                23     -0.297491  5 H  s          
+    27     -0.281963  6 Cl px                 3      0.280444  1 C  px         
+    21      0.269122  4 H  s                  9      0.258491  1 C  pz         
 
- Vector   26  Occ=0.000000D+00  E= 9.135256D-01
+ Vector   26  Occ=0.000000D+00  E= 9.109916D-01
               MO Center=  2.2D-01, -1.1D+00,  1.3D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.952799  6 Cl py                36     -0.879710  6 Cl py         
-    33     -0.441618  6 Cl pz                37      0.428345  6 Cl pz         
-    31     -0.394114  6 Cl px                35      0.377399  6 Cl px         
-     9     -0.370458  1 C  pz                 6     -0.321478  1 C  s          
-    19      0.282463  3 H  s                 28     -0.276006  6 Cl py         
+    32      0.964985  6 Cl py                36     -0.892485  6 Cl py         
+    33     -0.431553  6 Cl pz                37      0.418500  6 Cl pz         
+    31     -0.387484  6 Cl px                35      0.371004  6 Cl px         
+     9     -0.356673  1 C  pz                 6     -0.323724  1 C  s          
+    28     -0.279439  6 Cl py                19      0.277608  3 H  s          
 
- Vector   27  Occ=0.000000D+00  E= 9.309970D-01
-              MO Center= -2.5D-02, -1.7D-01, -1.4D-01, r^2= 3.8D+00
+ Vector   27  Occ=0.000000D+00  E= 9.295459D-01
+              MO Center= -3.3D-02, -1.4D-01, -1.4D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.980880  1 C  pz                 7      0.711041  1 C  px         
-    32      0.608023  6 Cl py                36     -0.606430  6 Cl py         
-    37     -0.500545  6 Cl pz                33      0.492188  6 Cl pz         
-     5     -0.458816  1 C  pz                 3     -0.352639  1 C  px         
-    23      0.328598  5 H  s                 19     -0.301603  3 H  s          
+     9      1.003588  1 C  pz                 7      0.711485  1 C  px         
+    32      0.589662  6 Cl py                36     -0.590075  6 Cl py         
+    37     -0.504307  6 Cl pz                33      0.495308  6 Cl pz         
+     5     -0.468770  1 C  pz                 3     -0.352091  1 C  px         
+    23      0.323801  5 H  s                 19     -0.311558  3 H  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.387108D-01
-              MO Center= -3.1D-02,  3.5D-01,  5.5D-02, r^2= 3.6D+00
+ Vector   28  Occ=0.000000D+00  E= 9.376713D-01
+              MO Center= -3.4D-02,  3.8D-01,  5.2D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.984543  1 C  px                 9     -0.731621  1 C  pz         
-     3     -0.542508  1 C  px                35     -0.538058  6 Cl px         
-    31      0.521287  6 Cl px                21     -0.442450  4 H  s          
-    37      0.395946  6 Cl pz                 5      0.393323  1 C  pz         
-    33     -0.385745  6 Cl pz                23      0.381883  5 H  s          
+     7      0.998416  1 C  px                 9     -0.726597  1 C  pz         
+     3     -0.548935  1 C  px                35     -0.530943  6 Cl px         
+    31      0.513135  6 Cl px                21     -0.443664  4 H  s          
+     5      0.391102  1 C  pz                23      0.388604  5 H  s          
+    37      0.384400  6 Cl pz                33     -0.373690  6 Cl pz         
 
 
  center of mass
  --------------
- x =   0.18582028 y =   0.22650308 z =   0.36964513
+ x =   0.18587871 y =   0.22639437 z =   0.36970594
 
  moments of inertia (a.u.)
  ------------------
-         920.756055618246          94.755553145074          -0.949600817182
-          94.755553145074          34.206513555292         -35.528420864927
-          -0.949600817182         -35.528420864927         922.736808925360
+         920.926600896690          94.757472763229          -0.942783012625
+          94.757472763229          34.190807739574         -35.551013081244
+          -0.942783012625         -35.551013081244         922.914664324178
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.33   1.99  0.43  1.48  1.09  1.36
+    1 C    6     6.33   1.99  0.43  1.48  1.09  1.35
     2 F    9     9.56   1.98  0.44  2.44  1.56  3.14
     3 H    1     0.70   0.54  0.16
     4 H    1     0.74   0.48  0.25
@@ -19553,19 +19123,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.656079      0.000000      5.723585
-     1   0 1 0      0.887906      0.000000      9.004342
-     1   0 0 1     -0.999900      0.000000     11.691798
+     1   1 0 0     -0.655557      0.000000      5.725413
+     1   0 1 0      0.891820      0.000000      9.000611
+     1   0 0 1     -1.000058      0.000000     11.693662
 
-     2   2 0 0    -20.012720      0.000000     12.811987
-     2   1 1 0      2.353212      0.000000    -44.649424
-     2   1 0 1     -0.114010      0.000000      2.797320
-     2   0 2 0    -43.983713      0.000000    439.473672
-     2   0 1 1     -1.467451      0.000000     18.701301
-     2   0 0 2    -20.181063      0.000000     15.066948
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -20.013947      0.000000     12.809851
+     2   1 1 0      2.351825      0.000000    -44.651059
+     2   1 0 1     -0.113548      0.000000      2.794254
+     2   0 2 0    -43.975629      0.000000    439.559653
+     2   0 1 1     -1.468005      0.000000     18.710791
+     2   0 0 2    -20.178885      0.000000     15.061341
 
                               NWChem Gradients Module
                               -----------------------
@@ -19582,42 +19149,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.338668   1.829697  -0.245009    0.039791  -0.033783   0.063039
-   2 F      -0.176998   5.207702   0.878380    0.018412   0.037101   0.040422
-   3 H       0.543236   2.049646   1.305350   -0.063883   0.023638  -0.104162
-   4 H       0.682885   1.462457  -1.939435   -0.004128  -0.018897   0.004543
-   5 H      -2.195114   1.060874  -0.263719    0.010954  -0.016518  -0.004112
-   6 Cl      0.606916  -3.142126   0.362014   -0.001146   0.008459   0.000270
+   1 C      -0.338505   1.829867  -0.244390    0.041643  -0.033837   0.064719
+   2 F      -0.176910   5.208054   0.878384    0.017990   0.036676   0.040402
+   3 H       0.542726   2.049611   1.304477   -0.064704   0.023523  -0.105476
+   4 H       0.682887   1.462437  -1.939307   -0.004143  -0.018868   0.004428
+   5 H      -2.194876   1.060871  -0.263518    0.010622  -0.016629  -0.004096
+   6 Cl      0.606935  -3.142588   0.361935   -0.001408   0.009135   0.000023
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     4
- neb: final energy  -595.65724352969426     
+ neb: final energy  -595.65784654361391     
  neb: running bead                     5
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.36406533    1.65483189   -0.32849562     2.000
+     2   -0.01924294    5.30144864    1.17420276     1.720
+     3    0.44974503    2.13747970    1.17256211     1.300
+     4    0.64636425    1.36375329   -2.03569620     1.300
+     5   -2.24315655    0.96558422   -0.36262912     1.300
+     6    0.65261206   -2.95484631    0.47763703     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     19,     0 )       0
+    2 (     25,     0 )       0
+    3 (      9,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     27,     0 )       0
+ number of -cosmo- surface points =      109
+ molecular surface =    108.745 angstrom**2
+ molecular volume  =     67.296 angstrom**3
+ G(cav/disp)       =      1.404 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -19626,31 +19219,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.36436921    1.65390026   -0.32895764     2.000
-     2   -0.01926623    5.30115220    1.17386134     1.720
-     3    0.45037920    2.13794799    1.17369617     1.300
-     4    0.64634908    1.36382978   -2.03575385     1.300
-     5   -2.24340026    0.96572258   -0.36293632     1.300
-     6    0.65256394   -2.95430137    0.47767126     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   184 )     184
-    2 (     25,   424 )     424
-    3 (      8,    65 )      65
-    4 (     11,   146 )     146
-    5 (     14,   141 )     141
-    6 (     28,   483 )     483
- number of -cosmo- surface points =      107
- molecular surface =     90.616 angstrom**2
- molecular volume  =     56.051 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -19686,7 +19254,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at      42.6s
+ Forming initial guess at      51.1s
 
 
  Loading old vectors from job with title :
@@ -19694,7 +19262,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at      42.6s
+ Starting SCF solution at      51.1s
 
 
 
@@ -19708,287 +19276,276 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.902D+04 #integrals = 1.750D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6242441287  1.82D-02  5.21D-03     41.9
-                 2     -595.6242693800  3.17D-04  1.99D-04     41.9
-                 3     -595.6242693208  4.94D-05  3.32D-05     42.0
-                 4     -595.6242692907  7.93D-06  3.43D-06     42.1
-                 5     -595.6242691886  3.86D-06  3.02D-06     42.2
-                 6     -595.6242692853  8.12D-07  2.90D-07     42.2
+                 1     -595.6244518371  1.57D-02  4.51D-03     51.1
+                 2     -595.6244704334  2.76D-04  1.69D-04     51.2
+                 3     -595.6244704574  4.32D-05  2.99D-05     51.5
+                 4     -595.6244704562  8.05D-06  5.33D-06     51.7
+                 5     -595.6244704640  1.51D-06  9.61D-07     51.9
+                 6     -595.6244704612  2.96D-07  2.00D-07     52.0
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6242692853
- (electrostatic) solvation energy =       595.6242692853 (******** kcal/mol)
+                 sol phase energy =      -595.6244704612
+ (electrostatic) solvation energy =       595.6244704612 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.624269285344
-      One-electron energy =  -1000.258190810179
-      Two-electron energy =    318.069314160594
- Nuclear repulsion energy =     80.096813442000
-             COSMO energy =      6.467793922240
+         Total SCF energy =   -595.624470461180
+      One-electron energy =  -1000.307519669590
+      Two-electron energy =    318.066446287359
+ Nuclear repulsion energy =     80.093491762134
+             COSMO energy =      6.523111158918
 
-        Time for solution =      0.5s
+        Time for solution =      0.9s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9990
-    2  -25.9196
-    3  -11.2491
-    4  -10.3881
-    5   -7.8512
-    6   -7.8504
-    7   -7.8504
-    8   -1.3258
-    9   -0.9953
-   10   -0.9408
-   11   -0.6683
-   12   -0.6208
-   13   -0.4294
-   14   -0.4281
-   15   -0.4212
-   16   -0.3826
-   17   -0.3819
-   18   -0.3578
-   19    0.1190
-   20    0.3056
-   21    0.3495
-   22    0.4159
-   23    0.7383
-   24    0.8282
-   25    0.8408
-   26    0.9222
-   27    0.9313
-   28    0.9326
+    1 -104.0012
+    2  -25.9205
+    3  -11.2500
+    4  -10.3903
+    5   -7.8534
+    6   -7.8526
+    7   -7.8526
+    8   -1.3265
+    9   -0.9969
+   10   -0.9425
+   11   -0.6695
+   12   -0.6215
+   13   -0.4302
+   14   -0.4289
+   15   -0.4223
+   16   -0.3848
+   17   -0.3844
+   18   -0.3594
+   19    0.1183
+   20    0.3048
+   21    0.3486
+   22    0.4153
+   23    0.7363
+   24    0.8263
+   25    0.8389
+   26    0.9201
+   27    0.9303
+   28    0.9313
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.325778D+00
+ Vector    8  Occ=2.000000D+00  E=-1.326506D+00
               MO Center= -1.1D-02,  2.8D+00,  6.1D-01, r^2= 4.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.813274  2 F  s                 10     -0.251476  2 F  s          
-    11      0.233968  2 F  s          
+    15      0.813277  2 F  s                 10     -0.251481  2 F  s          
+    11      0.233988  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-9.952851D-01
-              MO Center=  6.0D-02, -2.3D-01,  3.5D-02, r^2= 2.3D+00
+ Vector    9  Occ=2.000000D+00  E=-9.969280D-01
+              MO Center=  6.6D-02, -2.6D-01,  4.0D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.431955  1 C  s                 30      0.377378  6 Cl s          
-    34      0.348030  6 Cl s                 26     -0.308506  6 Cl s          
-     2      0.171812  1 C  s                  1     -0.155070  1 C  s          
+     6      0.426752  1 C  s                 30      0.381975  6 Cl s          
+    34      0.353299  6 Cl s                 26     -0.312511  6 Cl s          
+     2      0.169915  1 C  s                  1     -0.153317  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.407751D-01
-              MO Center=  1.2D-01, -4.5D-01,  8.4D-02, r^2= 2.7D+00
+ Vector   10  Occ=2.000000D+00  E=-9.424552D-01
+              MO Center=  1.1D-01, -4.2D-01,  8.0D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34     -0.440160  6 Cl s                  6      0.415027  1 C  s          
-    30     -0.412866  6 Cl s                 26      0.349636  6 Cl s          
-     2      0.167545  1 C  s          
+    34     -0.436216  6 Cl s                  6      0.420097  1 C  s          
+    30     -0.408391  6 Cl s                 26      0.346028  6 Cl s          
+     2      0.169569  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.682833D-01
-              MO Center= -1.4D-01,  9.8D-01, -4.3D-02, r^2= 1.3D+00
+ Vector   11  Occ=2.000000D+00  E=-6.695031D-01
+              MO Center= -1.4D-01,  9.8D-01, -4.4D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.352618  1 C  pz                19      0.256758  3 H  s          
-     9      0.245295  1 C  pz                 3      0.195102  1 C  px         
+     5      0.352382  1 C  pz                19      0.256797  3 H  s          
+     9      0.245001  1 C  pz                 3      0.195758  1 C  px         
 
- Vector   12  Occ=2.000000D+00  E=-6.207700D-01
+ Vector   12  Occ=2.000000D+00  E=-6.214769D-01
               MO Center= -2.8D-01,  7.7D-01, -3.7D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.351121  1 C  px                 7      0.258187  1 C  px         
-    21      0.233535  4 H  s                 23     -0.229279  5 H  s          
-     5     -0.210035  1 C  pz                22      0.164057  4 H  s          
-    24     -0.159812  5 H  s                  9     -0.154339  1 C  pz         
+     3      0.350714  1 C  px                 7      0.257146  1 C  px         
+    21      0.233892  4 H  s                 23     -0.229091  5 H  s          
+     5     -0.210804  1 C  pz                22      0.163768  4 H  s          
+    24     -0.160802  5 H  s                  9     -0.155268  1 C  pz         
 
- Vector   13  Occ=2.000000D+00  E=-4.293827D-01
-              MO Center= -1.4D-02,  2.8D+00,  6.1D-01, r^2= 5.5D-01
+ Vector   13  Occ=2.000000D+00  E=-4.302315D-01
+              MO Center= -1.3D-02,  2.8D+00,  6.1D-01, r^2= 5.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.530514  2 F  px                12      0.437104  2 F  px         
-    18     -0.327348  2 F  pz                14     -0.269640  2 F  pz         
+    16      0.558217  2 F  px                12      0.459945  2 F  px         
+    18     -0.274338  2 F  pz                14     -0.225981  2 F  pz         
 
- Vector   14  Occ=2.000000D+00  E=-4.281098D-01
-              MO Center=  3.3D-02,  1.9D+00,  4.9D-01, r^2= 3.3D+00
+ Vector   14  Occ=2.000000D+00  E=-4.289429D-01
+              MO Center=  3.8D-02,  1.8D+00,  4.8D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.452368  2 F  pz                14      0.373421  2 F  pz         
-    16      0.275067  2 F  px                12      0.227456  2 F  px         
-    32      0.215643  6 Cl py                 8     -0.197742  1 C  py         
-    36      0.189052  6 Cl py                 6     -0.176439  1 C  s          
-    20      0.167978  3 H  s          
+    18      0.478534  2 F  pz                14      0.395181  2 F  pz         
+    32      0.226549  6 Cl py                16      0.207887  2 F  px         
+     8     -0.199921  1 C  py                36      0.200372  6 Cl py         
+     6     -0.173086  1 C  s                 12      0.172044  2 F  px         
+    20      0.163141  3 H  s          
 
- Vector   15  Occ=2.000000D+00  E=-4.211927D-01
-              MO Center=  5.3D-02,  1.6D+00,  4.5D-01, r^2= 4.1D+00
+ Vector   15  Occ=2.000000D+00  E=-4.223303D-01
+              MO Center=  5.2D-02,  1.6D+00,  4.6D-01, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.444164  2 F  py                13      0.368489  2 F  py         
-    32      0.258639  6 Cl py                36      0.251963  6 Cl py         
-    18     -0.176964  2 F  pz                16     -0.174944  2 F  px         
+    17      0.440268  2 F  py                13      0.365350  2 F  py         
+    32      0.254684  6 Cl py                36      0.249241  6 Cl py         
+    18     -0.194304  2 F  pz                16     -0.181238  2 F  px         
+    14     -0.161433  2 F  pz                12     -0.150491  2 F  px         
 
- Vector   16  Occ=2.000000D+00  E=-3.825517D-01
-              MO Center=  3.4D-01, -1.5D+00,  2.5D-01, r^2= 1.4D+00
+ Vector   16  Occ=2.000000D+00  E=-3.847922D-01
+              MO Center=  3.4D-01, -1.5D+00,  2.6D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.520250  6 Cl pz                33      0.508336  6 Cl pz         
-    29     -0.241638  6 Cl pz                35      0.232195  6 Cl px         
-    31      0.226563  6 Cl px         
+    37      0.535311  6 Cl pz                33      0.522931  6 Cl pz         
+    29     -0.248586  6 Cl pz                35      0.196342  6 Cl px         
+    31      0.191462  6 Cl px         
 
- Vector   17  Occ=2.000000D+00  E=-3.819499D-01
+ Vector   17  Occ=2.000000D+00  E=-3.843598D-01
               MO Center=  3.4D-01, -1.5D+00,  2.5D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.517032  6 Cl px                31      0.506305  6 Cl px         
-    27     -0.240517  6 Cl px                37     -0.237951  6 Cl pz         
-    33     -0.232973  6 Cl pz         
+    35      0.531934  6 Cl px                31      0.520391  6 Cl px         
+    27     -0.247262  6 Cl px                37     -0.201862  6 Cl pz         
+    33     -0.197470  6 Cl pz         
 
- Vector   18  Occ=2.000000D+00  E=-3.577993D-01
-              MO Center=  1.9D-01,  2.8D-01,  4.1D-01, r^2= 5.6D+00
+ Vector   18  Occ=2.000000D+00  E=-3.594163D-01
+              MO Center=  1.9D-01,  3.2D-01,  4.1D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.459756  6 Cl py                32      0.417757  6 Cl py         
-    17     -0.372863  2 F  py                13     -0.299332  2 F  py         
-    28     -0.200230  6 Cl py                18     -0.172325  2 F  pz         
+    36      0.456644  6 Cl py                32      0.414613  6 Cl py         
+    17     -0.376206  2 F  py                13     -0.302139  2 F  py         
+    28     -0.198706  6 Cl py                18     -0.174621  2 F  pz         
 
- Vector   19  Occ=0.000000D+00  E= 1.189717D-01
-              MO Center= -1.6D-01,  9.7D-01, -9.5D-02, r^2= 2.1D+00
+ Vector   19  Occ=0.000000D+00  E= 1.182889D-01
+              MO Center= -1.6D-01,  9.7D-01, -9.5D-02, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.664088  1 C  py                 4      0.426225  1 C  py         
-    36      0.250786  6 Cl py                17      0.233947  2 F  py         
-    32      0.172994  6 Cl py                 7     -0.171002  1 C  px         
-    13      0.159823  2 F  py                18      0.157757  2 F  pz         
+     8      0.663767  1 C  py                 4      0.426467  1 C  py         
+    36      0.249342  6 Cl py                17      0.234204  2 F  py         
+    32      0.172705  6 Cl py                 7     -0.171523  1 C  px         
+    13      0.159987  2 F  py                18      0.157816  2 F  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.055694D-01
-              MO Center= -3.8D-01,  6.0D-01, -6.2D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 3.048381D-01
+              MO Center= -3.9D-01,  6.0D-01, -6.1D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.143950  1 C  s                 22     -1.385540  4 H  s          
-    24     -1.338181  5 H  s                  9     -0.471855  1 C  pz         
-    20     -0.381887  3 H  s                  8     -0.356119  1 C  py         
-     7     -0.197030  1 C  px         
+     6      2.144495  1 C  s                 22     -1.370406  4 H  s          
+    24     -1.352100  5 H  s                  9     -0.464434  1 C  pz         
+    20     -0.383461  3 H  s                  8     -0.357734  1 C  py         
+     7     -0.207886  1 C  px         
 
- Vector   21  Occ=0.000000D+00  E= 3.494725D-01
-              MO Center= -4.4D-01,  6.1D-01, -6.1D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.486163D-01
+              MO Center= -4.3D-01,  6.2D-01, -6.2D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.561480  5 H  s                 22      1.522011  4 H  s          
-     7     -1.223074  1 C  px                 9      0.713875  1 C  pz         
-     3     -0.264607  1 C  px                 8     -0.169428  1 C  py         
-     5      0.154124  1 C  pz         
+    24     -1.547736  5 H  s                 22      1.533825  4 H  s          
+     7     -1.220280  1 C  px                 9      0.717397  1 C  pz         
+     3     -0.264540  1 C  px                 8     -0.166252  1 C  py         
+     5      0.155229  1 C  pz         
 
- Vector   22  Occ=0.000000D+00  E= 4.159236D-01
-              MO Center=  2.9D-01,  1.1D+00,  7.2D-01, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 4.152653D-01
+              MO Center=  3.0D-01,  1.1D+00,  7.2D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.707774  3 H  s                  9     -1.406280  1 C  pz         
-     6     -1.261339  1 C  s                  7     -0.774203  1 C  px         
-    24     -0.540938  5 H  s                 22     -0.498003  4 H  s          
-     8     -0.490433  1 C  py                 5     -0.186264  1 C  pz         
-    15     -0.172342  2 F  s          
+    20      2.713253  3 H  s                  9     -1.408768  1 C  pz         
+     6     -1.265923  1 C  s                  7     -0.774138  1 C  px         
+    24     -0.540454  5 H  s                 22     -0.499440  4 H  s          
+     8     -0.490624  1 C  py                 5     -0.185964  1 C  pz         
+    15     -0.172199  2 F  s          
 
- Vector   23  Occ=0.000000D+00  E= 7.382808D-01
+ Vector   23  Occ=0.000000D+00  E= 7.362956D-01
               MO Center=  4.0D-01, -1.7D+00,  3.1D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.744091  6 Cl s                 34     -1.608014  6 Cl s          
-    26     -0.415414  6 Cl s                  6     -0.324559  1 C  s          
-    32     -0.301406  6 Cl py                36      0.280923  6 Cl py         
+    30      1.745633  6 Cl s                 34     -1.609692  6 Cl s          
+    26     -0.415730  6 Cl s                  6     -0.326516  1 C  s          
+    32     -0.298516  6 Cl py                36      0.278111  6 Cl py         
 
- Vector   24  Occ=0.000000D+00  E= 8.281868D-01
-              MO Center=  8.2D-02, -6.7D-01,  1.1D-02, r^2= 3.2D+00
+ Vector   24  Occ=0.000000D+00  E= 8.263311D-01
+              MO Center=  8.4D-02, -6.8D-01,  1.4D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.938602  1 C  pz                33     -0.850333  6 Cl pz         
-    37      0.748634  6 Cl pz                 7      0.429204  1 C  px         
-    20     -0.390003  3 H  s                 19     -0.383083  3 H  s          
-     5     -0.356960  1 C  pz                31     -0.342695  6 Cl px         
-    32     -0.329820  6 Cl py                 8      0.310628  1 C  py         
+     9      0.937319  1 C  pz                33     -0.856994  6 Cl pz         
+    37      0.755135  6 Cl pz                 7      0.421990  1 C  px         
+    20     -0.391507  3 H  s                 19     -0.380927  3 H  s          
+     5     -0.355154  1 C  pz                31     -0.338120  6 Cl px         
+    32     -0.327906  6 Cl py                 8      0.308850  1 C  py         
 
- Vector   25  Occ=0.000000D+00  E= 8.408472D-01
-              MO Center=  2.3D-01, -8.2D-01,  1.7D-01, r^2= 3.1D+00
+ Vector   25  Occ=0.000000D+00  E= 8.388882D-01
+              MO Center=  2.4D-01, -8.4D-01,  1.7D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.930790  6 Cl px                35     -0.835198  6 Cl px         
-     7     -0.713191  1 C  px                33     -0.443903  6 Cl pz         
-    37      0.399428  6 Cl pz                 3      0.308550  1 C  px         
-    23     -0.305015  5 H  s                  9      0.299055  1 C  pz         
-    21      0.286061  4 H  s                 27     -0.271931  6 Cl px         
+    31      0.939700  6 Cl px                35     -0.844088  6 Cl px         
+     7     -0.705730  1 C  px                33     -0.440233  6 Cl pz         
+    37      0.396559  6 Cl pz                 3      0.303699  1 C  px         
+    23     -0.302465  5 H  s                  9      0.287079  1 C  pz         
+    21      0.280534  4 H  s                 27     -0.274480  6 Cl px         
 
- Vector   26  Occ=0.000000D+00  E= 9.222389D-01
-              MO Center=  2.0D-01, -8.0D-01,  1.1D-01, r^2= 3.2D+00
+ Vector   26  Occ=0.000000D+00  E= 9.201070D-01
+              MO Center=  2.0D-01, -8.4D-01,  1.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.728192  6 Cl py                36     -0.712770  6 Cl py         
-     9     -0.608138  1 C  pz                37      0.602278  6 Cl pz         
-    33     -0.590998  6 Cl pz                35      0.504778  6 Cl px         
-    31     -0.497087  6 Cl px                 7     -0.411555  1 C  px         
-    19      0.386366  3 H  s                  8     -0.340615  1 C  py         
+    32      0.761917  6 Cl py                36     -0.747940  6 Cl py         
+    37      0.593998  6 Cl pz                 9     -0.588645  1 C  pz         
+    33     -0.582962  6 Cl pz                35      0.488346  6 Cl px         
+    31     -0.481303  6 Cl px                19      0.380230  3 H  s          
+     7     -0.377401  1 C  px                 8     -0.337531  1 C  py         
 
- Vector   27  Occ=0.000000D+00  E= 9.313280D-01
-              MO Center=  2.4D-02,  9.1D-02,  1.2D-02, r^2= 3.6D+00
+ Vector   27  Occ=0.000000D+00  E= 9.302638D-01
+              MO Center=  3.5D-02,  1.9D-02, -3.4D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.179562  1 C  px                 3     -0.614465  1 C  px         
-    35     -0.567647  6 Cl px                31      0.531733  6 Cl px         
-    23      0.510352  5 H  s                 36     -0.506933  6 Cl py         
-    32      0.487108  6 Cl py                21     -0.209923  4 H  s          
-    37      0.201674  6 Cl pz                33     -0.191938  6 Cl pz         
+     7      1.181600  1 C  px                36     -0.620844  6 Cl py         
+     3     -0.609264  1 C  px                32      0.591816  6 Cl py         
+    35     -0.529692  6 Cl px                23      0.522903  5 H  s          
+    31      0.495813  6 Cl px                34     -0.223000  6 Cl s          
+    30      0.207542  6 Cl s                 28     -0.167148  6 Cl py         
 
- Vector   28  Occ=0.000000D+00  E= 9.326310D-01
-              MO Center= -4.4D-02, -2.3D-01, -5.2D-02, r^2= 3.7D+00
+ Vector   28  Occ=0.000000D+00  E= 9.313322D-01
+              MO Center= -6.2D-02, -1.0D-01, -1.9D-02, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.148202  1 C  pz                36     -0.740155  6 Cl py         
-    32      0.695916  6 Cl py                 5     -0.551340  1 C  pz         
-    37     -0.510153  6 Cl pz                33      0.481951  6 Cl pz         
-    21      0.466451  4 H  s                 34     -0.325194  6 Cl s          
-    30      0.298300  6 Cl s                 28     -0.196202  6 Cl py         
+     9      1.172851  1 C  pz                36     -0.609565  6 Cl py         
+     5     -0.571552  1 C  pz                32      0.570268  6 Cl py         
+    37     -0.546454  6 Cl pz                33      0.516115  6 Cl pz         
+    21      0.498367  4 H  s                 34     -0.277453  6 Cl s          
+    35      0.277608  6 Cl px                31     -0.259395  6 Cl px         
 
 
  center of mass
  --------------
- x =   0.24532729 y =   0.31531992 z =   0.49025475
+ x =   0.24540547 y =   0.31527741 z =   0.49040054
 
  moments of inertia (a.u.)
  ------------------
-         897.059993769957          82.248859268697          -3.638366358240
-          82.248859268697          42.608971906142         -51.059784921071
-          -3.638366358240         -51.059784921071         890.524635928727
+         897.266088668935          82.264107365882          -3.628411444135
+          82.264107365882          42.601625879085         -51.096570985441
+          -3.628411444135         -51.096570985441         890.728514105883
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.35   1.99  0.44  1.46  1.11  1.35
+    1 C    6     6.34   1.99  0.44  1.46  1.10  1.34
     2 F    9     9.68   1.98  0.43  2.45  1.57  3.24
     3 H    1     0.68   0.53  0.15
     4 H    1     0.72   0.48  0.24
-    5 H    1     0.71   0.48  0.23
+    5 H    1     0.72   0.48  0.23
     6 Cl  17    17.87   2.00  1.96  5.91  1.05  2.94  0.98  3.03
 
        Multipole analysis of the density wrt the origin
@@ -19998,19 +19555,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.803221      0.000000      7.587304
-     1   0 1 0     -0.174177      0.000000     11.878148
-     1   0 0 1     -1.489643      0.000000     15.486424
+     1   1 0 0     -0.801106      0.000000      7.589779
+     1   0 1 0     -0.163163      0.000000     11.876459
+     1   0 0 1     -1.491755      0.000000     15.490917
 
-     2   2 0 0    -19.782931      0.000000     13.692658
-     2   1 1 0      1.699854      0.000000    -37.630885
-     2   1 0 1     -0.258093      0.000000      5.841729
-     2   0 2 0    -46.211676      0.000000    425.069963
-     2   0 1 1     -3.189843      0.000000     28.133221
-     2   0 0 2    -20.592800      0.000000     22.583299
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -19.789209      0.000000     13.690745
+     2   1 1 0      1.702257      0.000000    -37.638357
+     2   1 0 1     -0.259809      0.000000      5.838292
+     2   0 2 0    -46.200975      0.000000    425.169010
+     2   0 1 1     -3.195420      0.000000     28.150294
+     2   0 0 2    -20.591279      0.000000     22.585017
 
                               NWChem Gradients Module
                               -----------------------
@@ -20027,42 +19581,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.364369   1.653900  -0.328958    0.043580   0.031880   0.085014
-   2 F      -0.019266   5.301152   1.173861    0.012686   0.016152   0.026160
-   3 H       0.450379   2.137948   1.173696   -0.065533  -0.016614  -0.117027
-   4 H       0.646349   1.363830  -2.035754   -0.004345  -0.018446   0.007685
-   5 H      -2.243400   0.965723  -0.362936    0.014063  -0.016109  -0.002488
-   6 Cl      0.652564  -2.954301   0.477671   -0.000451   0.003137   0.000657
+   1 C      -0.364065   1.654832  -0.328496    0.045582   0.031333   0.088427
+   2 F      -0.019243   5.301449   1.174203    0.012582   0.015592   0.025159
+   3 H       0.449745   2.137480   1.172562   -0.066508  -0.016658  -0.118812
+   4 H       0.646364   1.363753  -2.035696   -0.004435  -0.018426   0.007520
+   5 H      -2.243157   0.965584  -0.362629    0.013519  -0.016160  -0.002679
+   6 Cl      0.652612  -2.954846   0.477637   -0.000739   0.004319   0.000385
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
+                 |  CPU   |       0.00   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
+                 |  WALL  |       0.00   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     5
- neb: final energy  -595.62426928534444     
+ neb: final energy  -595.62447046117961     
  neb: running bead                     6
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.38854781    1.48417329   -0.40907674     2.000
+     2    0.13939041    5.39121832    1.47056260     1.720
+     3    0.35421363    2.22466222    1.03601075     1.300
+     4    0.60913643    1.26394839   -2.13123167     1.300
+     5   -2.29008226    0.86942408   -0.46216061     1.300
+     6    0.69814612   -2.76517486    0.59347662     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     19,     0 )       0
+    2 (     25,     0 )       0
+    3 (      8,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     27,     0 )       0
+ number of -cosmo- surface points =      108
+ molecular surface =    108.649 angstrom**2
+ molecular volume  =     67.444 angstrom**3
+ G(cav/disp)       =      1.403 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -20071,31 +19651,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.38889045    1.48355964   -0.40956747     2.000
-     2    0.13946043    5.39079654    1.47038155     1.720
-     3    0.35466704    2.22551044    1.03707726     1.300
-     4    0.60911667    1.26389828   -2.13161894     1.300
-     5   -2.29022588    0.86962945   -0.46247303     1.300
-     6    0.69812872   -2.76514292    0.59378159     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   192 )     192
-    2 (     26,   446 )     446
-    3 (      7,    38 )      38
-    4 (     11,   146 )     146
-    5 (     14,   143 )     143
-    6 (     28,   475 )     475
- number of -cosmo- surface points =      107
- molecular surface =     91.033 angstrom**2
- molecular volume  =     56.392 angstrom**3
- G(cav/disp)       =      1.315 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -20131,7 +19686,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at      43.6s
+ Forming initial guess at      52.2s
 
 
  Loading old vectors from job with title :
@@ -20139,7 +19694,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at      43.6s
+ Starting SCF solution at      52.2s
 
 
 
@@ -20153,275 +19708,264 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.892D+04 #integrals = 1.767D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6160664896  2.29D-02  6.89D-03     42.8
-                 2     -595.6161110188  8.40D-04  5.56D-04     42.9
-                 3     -595.6161118552  1.45D-04  8.95D-05     43.0
-                 4     -595.6161116963  2.84D-05  1.68D-05     43.1
-                 5     -595.6161117853  1.24D-06  5.88D-07     43.2
-                 6     -595.6161118338  4.37D-07  1.92D-07     43.3
+                 1     -595.6160609739  2.03D-02  6.23D-03     52.2
+                 2     -595.6160959262  6.64D-04  4.60D-04     52.4
+                 3     -595.6160960895  1.25D-04  7.61D-05     52.6
+                 4     -595.6160960976  2.41D-05  1.43D-05     52.9
+                 5     -595.6160961002  4.68D-06  2.88D-06     53.1
+                 6     -595.6160960991  9.19D-07  5.58D-07     53.2
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6161118338
- (electrostatic) solvation energy =       595.6161118338 (******** kcal/mol)
+                 sol phase energy =      -595.6160960991
+ (electrostatic) solvation energy =       595.6160960991 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.616111833780
-      One-electron energy =  -1000.858356477900
-      Two-electron energy =    318.430975918233
- Nuclear repulsion energy =     80.389569861114
-             COSMO energy =      6.421698864773
+         Total SCF energy =   -595.616096099079
+      One-electron energy =  -1000.930732364674
+      Two-electron energy =    318.435172292398
+ Nuclear repulsion energy =     80.391064143428
+             COSMO energy =      6.488399829770
 
-        Time for solution =      0.5s
+        Time for solution =      1.0s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0220
-    2  -25.8530
-    3  -11.2470
-    4  -10.4114
-    5   -7.8746
-    6   -7.8732
-    7   -7.8732
-    8   -1.2748
-    9   -1.0161
-   10   -0.9428
-   11   -0.6658
-   12   -0.6243
-   13   -0.4209
-   14   -0.3992
-   15   -0.3981
-   16   -0.3802
-   17   -0.3756
-   18   -0.3459
-   19    0.1051
-   20    0.3035
-   21    0.3466
-   22    0.4511
-   23    0.7348
-   24    0.8172
-   25    0.8291
-   26    0.9147
-   27    0.9286
-   28    0.9323
+    1 -104.0239
+    2  -25.8545
+    3  -11.2487
+    4  -10.4133
+    5   -7.8765
+    6   -7.8752
+    7   -7.8751
+    8   -1.2761
+    9   -1.0182
+   10   -0.9447
+   11   -0.6679
+   12   -0.6259
+   13   -0.4227
+   14   -0.4012
+   15   -0.4001
+   16   -0.3817
+   17   -0.3770
+   18   -0.3474
+   19    0.1035
+   20    0.3024
+   21    0.3454
+   22    0.4497
+   23    0.7331
+   24    0.8150
+   25    0.8274
+   26    0.9127
+   27    0.9275
+   28    0.9304
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.274751D+00
-              MO Center=  7.3D-02,  2.8D+00,  7.7D-01, r^2= 4.1D-01
+ Vector    8  Occ=2.000000D+00  E=-1.276138D+00
+              MO Center=  7.2D-02,  2.8D+00,  7.7D-01, r^2= 4.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.820093  2 F  s                 10     -0.251906  2 F  s          
-    11      0.230545  2 F  s          
+    15      0.820129  2 F  s                 10     -0.251914  2 F  s          
+    11      0.230551  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.016132D+00
+ Vector    9  Occ=2.000000D+00  E=-1.018214D+00
               MO Center=  1.2D-01, -4.9D-01,  8.8D-02, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.429570  6 Cl s                  6      0.393449  1 C  s          
-    34      0.386129  6 Cl s                 26     -0.348935  6 Cl s          
+    30      0.429735  6 Cl s                  6      0.393004  1 C  s          
+    34      0.386467  6 Cl s                 26     -0.349133  6 Cl s          
 
- Vector   10  Occ=2.000000D+00  E=-9.428427D-01
-              MO Center=  4.7D-02, -1.5D-01,  2.5D-02, r^2= 2.5D+00
+ Vector   10  Occ=2.000000D+00  E=-9.447172D-01
+              MO Center=  4.6D-02, -1.5D-01,  2.5D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.478325  1 C  s                 34     -0.397597  6 Cl s          
-    30     -0.368173  6 Cl s                 26      0.311046  6 Cl s          
-     2      0.187381  1 C  s                  1     -0.166960  1 C  s          
+     6      0.478852  1 C  s                 34     -0.397425  6 Cl s          
+    30     -0.367850  6 Cl s                 26      0.310802  6 Cl s          
+     2      0.187549  1 C  s                  1     -0.167131  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.657602D-01
+ Vector   11  Occ=2.000000D+00  E=-6.679159D-01
               MO Center= -1.5D-01,  9.0D-01, -8.3D-02, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.349041  1 C  pz                19      0.257965  3 H  s          
-     9      0.252512  1 C  pz                 3      0.189376  1 C  px         
-     4      0.158825  1 C  py         
+     5      0.349026  1 C  pz                19      0.258121  3 H  s          
+     9      0.253382  1 C  pz                 3      0.189642  1 C  px         
+     4      0.159125  1 C  py         
 
- Vector   12  Occ=2.000000D+00  E=-6.243354D-01
-              MO Center= -2.9D-01,  6.7D-01, -4.1D-01, r^2= 1.2D+00
+ Vector   12  Occ=2.000000D+00  E=-6.258671D-01
+              MO Center= -2.9D-01,  6.7D-01, -4.2D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.351336  1 C  px                 7      0.257416  1 C  px         
-    21      0.234241  4 H  s                 23     -0.228919  5 H  s          
-     5     -0.211100  1 C  pz                22      0.162932  4 H  s          
-    24     -0.159196  5 H  s                  9     -0.155102  1 C  pz         
+     3      0.351291  1 C  px                 7      0.256259  1 C  px         
+    21      0.234731  4 H  s                 23     -0.228972  5 H  s          
+     5     -0.211402  1 C  pz                22      0.162857  4 H  s          
+    24     -0.160073  5 H  s                  9     -0.155522  1 C  pz         
 
- Vector   13  Occ=2.000000D+00  E=-4.208975D-01
-              MO Center=  2.4D-01, -5.0D-01,  3.0D-01, r^2= 3.8D+00
+ Vector   13  Occ=2.000000D+00  E=-4.226948D-01
+              MO Center=  2.4D-01, -5.1D-01,  3.0D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.458746  6 Cl py                36      0.437158  6 Cl py         
-    28     -0.218411  6 Cl py                 8     -0.176356  1 C  py         
-    17      0.175335  2 F  py         
+    32      0.459236  6 Cl py                36      0.437705  6 Cl py         
+    28     -0.218635  6 Cl py                 8     -0.175926  1 C  py         
+    17      0.174033  2 F  py         
 
- Vector   14  Occ=2.000000D+00  E=-3.992131D-01
+ Vector   14  Occ=2.000000D+00  E=-4.012162D-01
               MO Center=  3.6D-01, -1.4D+00,  3.2D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.490160  6 Cl pz                37      0.486110  6 Cl pz         
-    31      0.263950  6 Cl px                35      0.261850  6 Cl px         
-    29     -0.231488  6 Cl pz         
+    33      0.504353  6 Cl pz                37      0.500311  6 Cl pz         
+    29     -0.238196  6 Cl pz                31      0.236929  6 Cl px         
+    35      0.235011  6 Cl px         
 
- Vector   15  Occ=2.000000D+00  E=-3.980719D-01
+ Vector   15  Occ=2.000000D+00  E=-4.001307D-01
               MO Center=  3.6D-01, -1.4D+00,  3.1D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.493044  6 Cl px                35      0.488670  6 Cl px         
-    33     -0.277257  6 Cl pz                37     -0.274788  6 Cl pz         
-    27     -0.232675  6 Cl px         
+    31      0.506480  6 Cl px                35      0.502022  6 Cl px         
+    33     -0.250490  6 Cl pz                37     -0.248438  6 Cl pz         
+    27     -0.239025  6 Cl px         
 
- Vector   16  Occ=2.000000D+00  E=-3.801796D-01
-              MO Center=  7.3D-02,  2.8D+00,  7.7D-01, r^2= 5.9D-01
+ Vector   16  Occ=2.000000D+00  E=-3.816848D-01
+              MO Center=  7.3D-02,  2.8D+00,  7.7D-01, r^2= 5.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.547396  2 F  px                12      0.440003  2 F  px         
-    18     -0.315412  2 F  pz                14     -0.253559  2 F  pz         
+    16      0.551526  2 F  px                12      0.443218  2 F  px         
+    18     -0.308876  2 F  pz                14     -0.248411  2 F  pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.756180D-01
-              MO Center=  8.0D-02,  2.7D+00,  7.6D-01, r^2= 9.2D-01
+ Vector   17  Occ=2.000000D+00  E=-3.770422D-01
+              MO Center=  8.0D-02,  2.7D+00,  7.6D-01, r^2= 9.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.459908  2 F  pz                14      0.368171  2 F  pz         
-    16      0.304579  2 F  px                17     -0.277943  2 F  py         
-    20      0.263240  3 H  s                 12      0.245331  2 F  px         
-    13     -0.232952  2 F  py                 6     -0.211734  1 C  s          
+    18      0.463872  2 F  pz                14      0.371404  2 F  pz         
+    16      0.297845  2 F  px                17     -0.279317  2 F  py         
+    20      0.263741  3 H  s                 12      0.239896  2 F  px         
+    13     -0.234060  2 F  py                 6     -0.212134  1 C  s          
 
- Vector   18  Occ=2.000000D+00  E=-3.458758D-01
-              MO Center=  1.3D-01,  2.0D+00,  6.6D-01, r^2= 3.5D+00
+ Vector   18  Occ=2.000000D+00  E=-3.473684D-01
+              MO Center=  1.3D-01,  2.0D+00,  6.7D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.497063  2 F  py                13      0.399998  2 F  py         
-    36     -0.280008  6 Cl py                18      0.253411  2 F  pz         
-    32     -0.242547  6 Cl py                14      0.200122  2 F  pz         
-     6      0.179793  1 C  s          
+    17      0.497064  2 F  py                13      0.400048  2 F  py         
+    36     -0.278675  6 Cl py                18      0.255405  2 F  pz         
+    32     -0.241307  6 Cl py                14      0.201822  2 F  pz         
+     6      0.179578  1 C  s          
 
- Vector   19  Occ=0.000000D+00  E= 1.050854D-01
+ Vector   19  Occ=0.000000D+00  E= 1.034576D-01
               MO Center= -1.4D-01,  6.2D-01, -1.2D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.707178  1 C  py                 4      0.410606  1 C  py         
-    36      0.354691  6 Cl py                32      0.216718  6 Cl py         
-     7     -0.187689  1 C  px                 9     -0.164809  1 C  pz         
+     8      0.707299  1 C  py                 4      0.410791  1 C  py         
+    36      0.354091  6 Cl py                32      0.216845  6 Cl py         
+     7     -0.188014  1 C  px                 9     -0.162977  1 C  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.035409D-01
-              MO Center= -4.3D-01,  5.4D-01, -6.9D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 3.023931D-01
+              MO Center= -4.4D-01,  5.4D-01, -6.9D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.098602  1 C  s                 22     -1.388774  4 H  s          
-    24     -1.377446  5 H  s                  9     -0.548135  1 C  pz         
-     8     -0.295515  1 C  py                 7     -0.268088  1 C  px         
-    20     -0.252102  3 H  s          
+     6      2.098484  1 C  s                 22     -1.387679  4 H  s          
+    24     -1.376854  5 H  s                  9     -0.547430  1 C  pz         
+     8     -0.294845  1 C  py                 7     -0.267211  1 C  px         
+    20     -0.253213  3 H  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.466154D-01
+ Vector   21  Occ=0.000000D+00  E= 3.454077D-01
               MO Center= -4.5D-01,  5.6D-01, -6.8D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.555182  5 H  s                 22      1.541673  4 H  s          
-     7     -1.237722  1 C  px                 9      0.717740  1 C  pz         
-     3     -0.259932  1 C  px                 8     -0.166492  1 C  py         
-     5      0.151123  1 C  pz         
+    24     -1.552975  5 H  s                 22      1.541636  4 H  s          
+     7     -1.236231  1 C  px                 9      0.717614  1 C  pz         
+     3     -0.260598  1 C  px                 8     -0.166331  1 C  py         
+     5      0.151371  1 C  pz         
 
- Vector   22  Occ=0.000000D+00  E= 4.510764D-01
+ Vector   22  Occ=0.000000D+00  E= 4.497045D-01
               MO Center=  2.6D-01,  1.2D+00,  6.7D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.795313  3 H  s                  6     -1.397068  1 C  s          
-     9     -1.385021  1 C  pz                 7     -0.726573  1 C  px         
-     8     -0.680077  1 C  py                24     -0.483259  5 H  s          
-    22     -0.449825  4 H  s                 15     -0.280507  2 F  s          
-    17      0.248327  2 F  py                 5     -0.176865  1 C  pz         
+    20      2.801480  3 H  s                  6     -1.401625  1 C  s          
+     9     -1.388561  1 C  pz                 7     -0.727655  1 C  px         
+     8     -0.681207  1 C  py                24     -0.483500  5 H  s          
+    22     -0.451078  4 H  s                 15     -0.280290  2 F  s          
+    17      0.248137  2 F  py                 5     -0.176051  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.347736D-01
+ Vector   23  Occ=0.000000D+00  E= 7.330671D-01
               MO Center=  4.5D-01, -1.7D+00,  4.0D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.729940  6 Cl s                 34     -1.614286  6 Cl s          
-    26     -0.407512  6 Cl s                 32     -0.353335  6 Cl py         
-    36      0.310024  6 Cl py                 6     -0.299848  1 C  s          
+    30      1.731415  6 Cl s                 34     -1.615927  6 Cl s          
+    26     -0.407805  6 Cl s                 32     -0.351268  6 Cl py         
+    36      0.307965  6 Cl py                 6     -0.301206  1 C  s          
+    20      0.151462  3 H  s          
 
- Vector   24  Occ=0.000000D+00  E= 8.172003D-01
-              MO Center=  1.4D-01, -7.4D-01,  9.5D-02, r^2= 2.9D+00
+ Vector   24  Occ=0.000000D+00  E= 8.150102D-01
+              MO Center=  1.4D-01, -7.3D-01,  9.5D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.852183  6 Cl pz                 9      0.804897  1 C  pz         
-    37      0.741962  6 Cl pz                32     -0.414796  6 Cl py         
-     8      0.387588  1 C  py                36      0.379384  6 Cl py         
-    19     -0.368409  3 H  s                  7      0.356081  1 C  px         
-    31     -0.347135  6 Cl px                20     -0.340101  3 H  s          
+    33     -0.858436  6 Cl pz                 9      0.813079  1 C  pz         
+    37      0.747244  6 Cl pz                32     -0.409008  6 Cl py         
+     8      0.386322  1 C  py                36      0.373857  6 Cl py         
+    19     -0.368000  3 H  s                  7      0.346770  1 C  px         
+    20     -0.340678  3 H  s                 31     -0.334351  6 Cl px         
 
- Vector   25  Occ=0.000000D+00  E= 8.291260D-01
-              MO Center=  2.6D-01, -8.5D-01,  2.1D-01, r^2= 2.9D+00
+ Vector   25  Occ=0.000000D+00  E= 8.273561D-01
+              MO Center=  2.6D-01, -8.6D-01,  2.1D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.943229  6 Cl px                35     -0.843231  6 Cl px         
-     7     -0.640647  1 C  px                33     -0.463116  6 Cl pz         
-    37      0.416340  6 Cl pz                 3      0.290887  1 C  px         
-     9      0.288183  1 C  pz                23     -0.284226  5 H  s          
-    27     -0.275216  6 Cl px                21      0.272592  4 H  s          
+    31      0.951796  6 Cl px                35     -0.851497  6 Cl px         
+     7     -0.640219  1 C  px                33     -0.451093  6 Cl pz         
+    37      0.405993  6 Cl pz                 3      0.289546  1 C  px         
+    23     -0.284529  5 H  s                 27     -0.277679  6 Cl px         
+     9      0.273695  1 C  pz                21      0.267676  4 H  s          
 
- Vector   26  Occ=0.000000D+00  E= 9.146748D-01
+ Vector   26  Occ=0.000000D+00  E= 9.127088D-01
               MO Center=  1.9D-01, -8.1D-01,  1.3D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.021107  6 Cl py                32     -0.900705  6 Cl py         
-     8      0.629281  1 C  py                34      0.628570  6 Cl s          
-    30     -0.533793  6 Cl s                 37     -0.519847  6 Cl pz         
-    33      0.478684  6 Cl pz                35     -0.468083  6 Cl px         
-    31      0.426786  6 Cl px                19     -0.311391  3 H  s          
+    36      1.025845  6 Cl py                32     -0.905650  6 Cl py         
+     8      0.625797  1 C  py                34      0.625101  6 Cl s          
+    30     -0.530376  6 Cl s                 37     -0.528358  6 Cl pz         
+    33      0.486372  6 Cl pz                35     -0.452356  6 Cl px         
+    31      0.412512  6 Cl px                19     -0.311133  3 H  s          
 
- Vector   27  Occ=0.000000D+00  E= 9.285738D-01
-              MO Center=  1.8D-02,  2.5D-01,  9.9D-03, r^2= 3.3D+00
+ Vector   27  Occ=0.000000D+00  E= 9.275109D-01
+              MO Center=  1.5D-02,  2.6D-01,  1.1D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.212430  1 C  px                35     -0.636763  6 Cl px         
-     3     -0.631482  1 C  px                31      0.566731  6 Cl px         
-    23      0.462711  5 H  s                  9     -0.431951  1 C  pz         
-    21     -0.350615  4 H  s                 37      0.288670  6 Cl pz         
-    33     -0.257386  6 Cl pz                 5      0.241594  1 C  pz         
+     7      1.201994  1 C  px                35     -0.638657  6 Cl px         
+     3     -0.627011  1 C  px                31      0.567357  6 Cl px         
+     9     -0.467722  1 C  pz                23      0.454471  5 H  s          
+    21     -0.365832  4 H  s                 37      0.293242  6 Cl pz         
+    33     -0.261173  6 Cl pz                 5      0.258103  1 C  pz         
 
- Vector   28  Occ=0.000000D+00  E= 9.323242D-01
-              MO Center= -1.1D-01, -2.6D-03, -1.3D-01, r^2= 3.4D+00
+ Vector   28  Occ=0.000000D+00  E= 9.304090D-01
+              MO Center= -1.0D-01, -9.9D-03, -1.3D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.299196  1 C  pz                 5     -0.621081  1 C  pz         
-    37     -0.596999  6 Cl pz                36     -0.545438  6 Cl py         
-    33      0.541847  6 Cl pz                 7      0.482999  1 C  px         
-    32      0.453456  6 Cl py                21      0.337904  4 H  s          
-    19     -0.334918  3 H  s                 34     -0.273653  6 Cl s          
+     9      1.282706  1 C  pz                 5     -0.611780  1 C  pz         
+    37     -0.587943  6 Cl pz                36     -0.556846  6 Cl py         
+    33      0.533932  6 Cl pz                 7      0.517641  1 C  px         
+    32      0.464333  6 Cl py                19     -0.334249  3 H  s          
+    21      0.327382  4 H  s                 34     -0.276985  6 Cl s          
 
 
  center of mass
  --------------
- x =   0.30524069 y =   0.40467040 z =   0.61189019
+ x =   0.30528559 y =   0.40486243 z =   0.61186547
 
  moments of inertia (a.u.)
  ------------------
-         877.421455282752          69.102741080342          -7.546909166081
-          69.102741080342          54.051627427902         -68.007362607486
-          -7.546909166081         -68.007362607486         860.542753461035
+         877.511658624915          69.113981180084          -7.531554520792
+          69.113981180084          54.036593741595         -68.062300496690
+          -7.531554520792         -68.062300496690         860.636847138685
 
   Mulliken analysis of the total density
   --------------------------------------
@@ -20442,19 +19986,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.927677      0.000000      9.463547
-     1   0 1 0     -1.374778      0.000000     14.770135
-     1   0 0 1     -1.976838      0.000000     19.313301
+     1   1 0 0     -0.924287      0.000000      9.464979
+     1   0 1 0     -1.369698      0.000000     14.776067
+     1   0 0 1     -1.976174      0.000000     19.312324
 
-     2   2 0 0    -19.617664      0.000000     15.109927
-     2   1 1 0      0.706767      0.000000    -29.945136
-     2   1 0 1     -0.489224      0.000000      9.976893
-     2   0 2 0    -48.161015      0.000000    412.040734
-     2   0 1 1     -5.426206      0.000000     38.992594
-     2   0 0 2    -21.314223      0.000000     32.291682
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -19.617408      0.000000     15.107611
+     2   1 1 0      0.710376      0.000000    -29.948240
+     2   1 0 1     -0.490950      0.000000      9.969328
+     2   0 2 0    -48.149791      0.000000    412.091586
+     2   0 1 1     -5.433381      0.000000     39.021333
+     2   0 0 2    -21.312979      0.000000     32.283758
 
                               NWChem Gradients Module
                               -----------------------
@@ -20471,42 +20012,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.388890   1.483560  -0.409567    0.037199   0.087750   0.086597
-   2 F       0.139460   5.390797   1.470382    0.004463   0.005321   0.009607
-   3 H       0.354667   2.225510   1.037077   -0.053548  -0.057199  -0.107091
-   4 H       0.609117   1.263898  -2.131619   -0.003332  -0.015020   0.009759
-   5 H      -2.290226   0.869629  -0.462473    0.014098  -0.013355  -0.000173
-   6 Cl      0.698129  -2.765143   0.593782    0.001120  -0.007497   0.001300
+   1 C      -0.388548   1.484173  -0.409077    0.038820   0.087552   0.089709
+   2 F       0.139390   5.391218   1.470563    0.004875   0.004145   0.008865
+   3 H       0.354214   2.224662   1.036011   -0.054869  -0.057403  -0.108984
+   4 H       0.609136   1.263948  -2.131232   -0.003630  -0.015198   0.009219
+   5 H      -2.290082   0.869424  -0.462161    0.013806  -0.013350  -0.000329
+   6 Cl      0.698146  -2.765175   0.593477    0.000998  -0.005747   0.001520
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     6
- neb: final energy  -595.61611183378000     
+ neb: final energy  -595.61609609907873     
  neb: running bead                     7
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.41395718    1.32294893   -0.48743328     2.000
+     2    0.29946404    5.47814710    1.76829215     1.720
+     3    0.25660808    2.30681581    0.89474967     1.300
+     4    0.57125754    1.16227303   -2.22676018     1.300
+     5   -2.33622596    0.77171506   -0.56279917     1.300
+     6    0.74510998   -2.57364850    0.71153175     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     19,     0 )       0
+    2 (     27,     0 )       0
+    3 (      8,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     27,     0 )       0
+ number of -cosmo- surface points =      110
+ molecular surface =    105.302 angstrom**2
+ molecular volume  =     65.303 angstrom**3
+ G(cav/disp)       =      1.387 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -20515,31 +20082,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.41331054    1.32308359   -0.48829970     2.000
-     2    0.29967199    5.47775649    1.76895158     1.720
-     3    0.25690740    2.30811572    0.89551850     1.300
-     4    0.57092134    1.16215417   -2.22722251     1.300
-     5   -2.33640725    0.77191386   -0.56313084     1.300
-     6    0.74447358   -2.57477239    0.71176394     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   191 )     191
-    2 (     28,   462 )     462
-    3 (      5,    26 )      26
-    4 (     12,   149 )     149
-    5 (     14,   143 )     143
-    6 (     27,   466 )     466
- number of -cosmo- surface points =      108
- molecular surface =     90.842 angstrom**2
- molecular volume  =     56.236 angstrom**3
- G(cav/disp)       =      1.314 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -20575,7 +20117,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at      44.6s
+ Forming initial guess at      53.4s
 
 
  Loading old vectors from job with title :
@@ -20583,7 +20125,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at      44.6s
+ Starting SCF solution at      53.4s
 
 
 
@@ -20597,288 +20139,276 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.878D+04 #integrals = 1.761D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6245601201  2.67D-02  9.70D-03     43.9
-                 2     -595.6246187557  8.84D-04  6.03D-04     44.0
-                 3     -595.6246202625  1.74D-04  1.44D-04     44.1
-                 4     -595.6246205039  3.71D-05  3.11D-05     44.1
-                 5     -595.6246209446  4.42D-06  3.10D-06     44.2
-                 6     -595.6246207168  1.83D-06  9.11D-07     44.3
-                 7     -595.6246208341  5.29D-07  3.35D-07     44.3
+                 1     -595.6253538903  2.40D-02  8.89D-03     53.5
+                 2     -595.6254003622  7.69D-04  5.18D-04     53.6
+                 3     -595.6254005685  1.57D-04  1.31D-04     53.8
+                 4     -595.6254005770  3.49D-05  2.96D-05     54.1
+                 5     -595.6254005761  7.75D-06  6.59D-06     54.2
+                 6     -595.6254005834  1.71D-06  1.45D-06     54.4
+                 7     -595.6254005848  3.73D-07  3.08D-07     54.5
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6246208341
- (electrostatic) solvation energy =       595.6246208341 (******** kcal/mol)
+                 sol phase energy =      -595.6254005848
+ (electrostatic) solvation energy =       595.6254005848 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.624620834052
-      One-electron energy =  -1001.537407686914
-      Two-electron energy =    318.752022832578
- Nuclear repulsion energy =     80.764069769403
-             COSMO energy =      6.396694250881
+         Total SCF energy =   -595.625400584791
+      One-electron energy =  -1001.627233504350
+      Two-electron energy =    318.765650314110
+ Nuclear repulsion energy =     80.777831773218
+             COSMO energy =      6.458350832231
 
-        Time for solution =      0.6s
+        Time for solution =      1.0s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0442
-    2  -25.8179
-    3  -11.2376
-    4  -10.4341
-    5   -7.8975
-    6   -7.8955
-    7   -7.8955
-    8   -1.2455
-    9   -1.0374
-   10   -0.9385
-   11   -0.6527
-   12   -0.6202
-   13   -0.4347
-   14   -0.4146
-   15   -0.4131
-   16   -0.3532
-   17   -0.3508
-   18   -0.3337
-   19    0.1113
-   20    0.3041
-   21    0.3459
-   22    0.4857
-   23    0.7313
-   24    0.8099
-   25    0.8206
-   26    0.8940
-   27    0.9310
-   28    0.9354
+    1 -104.0457
+    2  -25.8203
+    3  -11.2387
+    4  -10.4356
+    5   -7.8990
+    6   -7.8970
+    7   -7.8970
+    8   -1.2481
+    9   -1.0389
+   10   -0.9398
+   11   -0.6540
+   12   -0.6211
+   13   -0.4362
+   14   -0.4161
+   15   -0.4149
+   16   -0.3558
+   17   -0.3533
+   18   -0.3362
+   19    0.1101
+   20    0.3034
+   21    0.3451
+   22    0.4846
+   23    0.7299
+   24    0.8087
+   25    0.8191
+   26    0.8923
+   27    0.9303
+   28    0.9343
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.245545D+00
+ Vector    8  Occ=2.000000D+00  E=-1.248100D+00
               MO Center=  1.6D-01,  2.9D+00,  9.3D-01, r^2= 4.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.823792  2 F  s                 10     -0.252412  2 F  s          
-    11      0.229374  2 F  s          
+    15      0.823876  2 F  s                 10     -0.252421  2 F  s          
+    11      0.229349  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.037426D+00
+ Vector    9  Occ=2.000000D+00  E=-1.038930D+00
               MO Center=  1.8D-01, -6.6D-01,  1.6D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.468307  6 Cl s                 34      0.409842  6 Cl s          
-    26     -0.378080  6 Cl s                  6      0.358760  1 C  s          
+    30      0.468914  6 Cl s                 34      0.410906  6 Cl s          
+    26     -0.378696  6 Cl s                  6      0.357398  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.385179D-01
-              MO Center= -1.9D-02,  4.8D-02, -4.9D-02, r^2= 2.3D+00
+ Vector   10  Occ=2.000000D+00  E=-9.398147D-01
+              MO Center= -2.2D-02,  5.3D-02, -5.0D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.531629  1 C  s                 34     -0.361323  6 Cl s          
-    30     -0.328979  6 Cl s                 26      0.276624  6 Cl s          
-     2      0.194539  1 C  s                  1     -0.179345  1 C  s          
+     6      0.532511  1 C  s                 34     -0.360255  6 Cl s          
+    30     -0.327960  6 Cl s                 26      0.275758  6 Cl s          
+     2      0.194844  1 C  s                  1     -0.179635  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.526814D-01
-              MO Center= -1.7D-01,  8.3D-01, -1.2D-01, r^2= 1.3D+00
+ Vector   11  Occ=2.000000D+00  E=-6.539786D-01
+              MO Center= -1.7D-01,  8.2D-01, -1.2D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.334034  1 C  pz                 9      0.256401  1 C  pz         
-    19      0.256002  3 H  s                  4      0.192150  1 C  py         
-     3      0.177399  1 C  px         
+     5      0.332684  1 C  pz                19      0.256111  3 H  s          
+     9      0.254729  1 C  pz                 4      0.192602  1 C  py         
+     3      0.179594  1 C  px         
 
- Vector   12  Occ=2.000000D+00  E=-6.201758D-01
+ Vector   12  Occ=2.000000D+00  E=-6.210875D-01
               MO Center= -3.0D-01,  5.8D-01, -4.6D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.346074  1 C  px                 7      0.258370  1 C  px         
-    21      0.232537  4 H  s                 23     -0.225891  5 H  s          
-     5     -0.208820  1 C  pz                22      0.164093  4 H  s          
-    24     -0.159753  5 H  s                  9     -0.156349  1 C  pz         
+     3      0.345038  1 C  px                 7      0.256296  1 C  px         
+    21      0.233519  4 H  s                 23     -0.225016  5 H  s          
+     5     -0.210877  1 C  pz                22      0.164022  4 H  s          
+    24     -0.160448  5 H  s                  9     -0.158872  1 C  pz         
 
- Vector   13  Occ=2.000000D+00  E=-4.347250D-01
+ Vector   13  Occ=2.000000D+00  E=-4.362395D-01
               MO Center=  2.7D-01, -8.3D-01,  2.8D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.481030  6 Cl py                36      0.444982  6 Cl py         
-    28     -0.228640  6 Cl py                 8     -0.172971  1 C  py         
+    32      0.480818  6 Cl py                36      0.444367  6 Cl py         
+    28     -0.228505  6 Cl py                 8     -0.172882  1 C  py         
 
- Vector   14  Occ=2.000000D+00  E=-4.146278D-01
+ Vector   14  Occ=2.000000D+00  E=-4.161039D-01
               MO Center=  3.9D-01, -1.3D+00,  3.8D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.488505  6 Cl pz                37      0.469722  6 Cl pz         
-    31      0.268130  6 Cl px                35      0.258072  6 Cl px         
-    29     -0.229192  6 Cl pz                32      0.150303  6 Cl py         
+    33      0.516518  6 Cl pz                37      0.496562  6 Cl pz         
+    29     -0.242312  6 Cl pz                31      0.214199  6 Cl px         
+    35      0.205778  6 Cl px         
 
- Vector   15  Occ=2.000000D+00  E=-4.130687D-01
+ Vector   15  Occ=2.000000D+00  E=-4.149257D-01
               MO Center=  3.8D-01, -1.3D+00,  3.6D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.497643  6 Cl px                35      0.478194  6 Cl px         
-    33     -0.289969  6 Cl pz                37     -0.278446  6 Cl pz         
-    27     -0.233232  6 Cl px         
+    31      0.522585  6 Cl px                35      0.502622  6 Cl px         
+    27     -0.244978  6 Cl px                33     -0.236607  6 Cl pz         
+    37     -0.227687  6 Cl pz         
 
- Vector   16  Occ=2.000000D+00  E=-3.531580D-01
+ Vector   16  Occ=2.000000D+00  E=-3.557756D-01
               MO Center=  1.6D-01,  2.9D+00,  9.3D-01, r^2= 4.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.559345  2 F  px                12      0.444406  2 F  px         
-    18     -0.308340  2 F  pz                14     -0.245119  2 F  pz         
+    16      0.567593  2 F  px                12      0.450781  2 F  px         
+    18     -0.293834  2 F  pz                14     -0.233675  2 F  pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.507588D-01
+ Vector   17  Occ=2.000000D+00  E=-3.533234D-01
               MO Center=  1.6D-01,  2.9D+00,  9.3D-01, r^2= 6.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.507702  2 F  pz                14      0.400411  2 F  pz         
-    16      0.310362  2 F  px                12      0.246029  2 F  px         
-    17     -0.224231  2 F  py                20      0.188285  3 H  s          
-    13     -0.186448  2 F  py         
+    18      0.516139  2 F  pz                14      0.407072  2 F  pz         
+    16      0.295762  2 F  px                12      0.234341  2 F  px         
+    17     -0.224899  2 F  py                13     -0.186936  2 F  py         
+    20      0.187281  3 H  s          
 
- Vector   18  Occ=2.000000D+00  E=-3.337481D-01
+ Vector   18  Occ=2.000000D+00  E=-3.362405D-01
               MO Center=  1.6D-01,  2.6D+00,  8.6D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.546232  2 F  py                13      0.443759  2 F  py         
-     6      0.279417  1 C  s                 20     -0.264633  3 H  s          
-    18      0.228483  2 F  pz                14      0.183544  2 F  pz         
-     9      0.167976  1 C  pz                36     -0.152976  6 Cl py         
+    17      0.546404  2 F  py                13      0.443891  2 F  py         
+     6      0.279100  1 C  s                 20     -0.264183  3 H  s          
+    18      0.228566  2 F  pz                14      0.183623  2 F  pz         
+     9      0.167523  1 C  pz                36     -0.153339  6 Cl py         
 
- Vector   19  Occ=0.000000D+00  E= 1.113041D-01
+ Vector   19  Occ=0.000000D+00  E= 1.100723D-01
               MO Center= -9.8D-02,  3.3D-01, -1.3D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.743960  1 C  py                36      0.454944  6 Cl py         
-     4      0.377847  1 C  py                32      0.248599  6 Cl py         
-     7     -0.217308  1 C  px                 9     -0.210422  1 C  pz         
-     6     -0.208680  1 C  s                 34      0.206166  6 Cl s          
+     8      0.744916  1 C  py                36      0.455288  6 Cl py         
+     4      0.377502  1 C  py                32      0.248462  6 Cl py         
+     7     -0.217734  1 C  px                 6     -0.209804  1 C  s          
+     9     -0.209282  1 C  pz                34      0.206926  6 Cl s          
 
- Vector   20  Occ=0.000000D+00  E= 3.040801D-01
+ Vector   20  Occ=0.000000D+00  E= 3.033778D-01
               MO Center= -4.7D-01,  4.9D-01, -7.4D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.068571  1 C  s                 22     -1.387138  4 H  s          
-    24     -1.392751  5 H  s                  9     -0.602023  1 C  pz         
-     7     -0.314702  1 C  px                 8     -0.240943  1 C  py         
-    20     -0.185965  3 H  s          
+     6      2.069684  1 C  s                 24     -1.394078  5 H  s          
+    22     -1.384353  4 H  s                  9     -0.600498  1 C  pz         
+     7     -0.314020  1 C  px                 8     -0.240412  1 C  py         
+    20     -0.187985  3 H  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.459093D-01
+ Vector   21  Occ=0.000000D+00  E= 3.451317D-01
               MO Center= -4.6D-01,  5.1D-01, -7.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.549253  4 H  s                 24     -1.546502  5 H  s          
-     7     -1.249470  1 C  px                 9      0.722345  1 C  pz         
-     3     -0.254496  1 C  px                 8     -0.164898  1 C  py         
+    22      1.549023  4 H  s                 24     -1.545942  5 H  s          
+     7     -1.248972  1 C  px                 9      0.721775  1 C  pz         
+     3     -0.254701  1 C  px                 8     -0.164949  1 C  py         
 
- Vector   22  Occ=0.000000D+00  E= 4.856606D-01
+ Vector   22  Occ=0.000000D+00  E= 4.845944D-01
               MO Center=  1.9D-01,  1.2D+00,  5.7D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.740516  3 H  s                  6     -1.393526  1 C  s          
-     9     -1.303956  1 C  pz                 8     -0.853517  1 C  py         
-     7     -0.648269  1 C  px                24     -0.437886  5 H  s          
-    22     -0.412219  4 H  s                 15     -0.323100  2 F  s          
-    17      0.306518  2 F  py                 5     -0.176205  1 C  pz         
+    20      2.744709  3 H  s                  6     -1.396617  1 C  s          
+     9     -1.305243  1 C  pz                 8     -0.853941  1 C  py         
+     7     -0.649819  1 C  px                24     -0.440201  5 H  s          
+    22     -0.411556  4 H  s                 15     -0.322694  2 F  s          
+    17      0.305950  2 F  py                 5     -0.175839  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.312707D-01
+ Vector   23  Occ=0.000000D+00  E= 7.298541D-01
               MO Center=  4.9D-01, -1.6D+00,  4.9D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.713290  6 Cl s                 34     -1.626091  6 Cl s          
-    26     -0.398211  6 Cl s                 32     -0.395948  6 Cl py         
-    36      0.323422  6 Cl py                 6     -0.276613  1 C  s          
-    20      0.163537  3 H  s          
+    30      1.714567  6 Cl s                 34     -1.627813  6 Cl s          
+    26     -0.398427  6 Cl s                 32     -0.394612  6 Cl py         
+    36      0.321675  6 Cl py                 6     -0.277189  1 C  s          
+    20      0.164523  3 H  s          
 
- Vector   24  Occ=0.000000D+00  E= 8.098535D-01
-              MO Center=  2.1D-01, -7.9D-01,  1.9D-01, r^2= 2.7D+00
+ Vector   24  Occ=0.000000D+00  E= 8.086900D-01
+              MO Center=  2.1D-01, -8.0D-01,  1.9D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.851636  6 Cl pz                37     -0.735450  6 Cl pz         
-     9     -0.631701  1 C  pz                32      0.503404  6 Cl py         
-    36     -0.480043  6 Cl py                 8     -0.434680  1 C  py         
-    31      0.352413  6 Cl px                19      0.345675  3 H  s          
-    35     -0.297557  6 Cl px                20      0.274632  3 H  s          
+    33      0.866286  6 Cl pz                37     -0.748813  6 Cl pz         
+     9     -0.637191  1 C  pz                32      0.499672  6 Cl py         
+    36     -0.477154  6 Cl py                 8     -0.432345  1 C  py         
+    19      0.344296  3 H  s                 31      0.323742  6 Cl px         
+    20      0.274735  3 H  s                  5      0.270772  1 C  pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.205897D-01
-              MO Center=  2.9D-01, -9.1D-01,  2.7D-01, r^2= 2.6D+00
+ Vector   25  Occ=0.000000D+00  E= 8.190905D-01
+              MO Center=  3.0D-01, -9.2D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.970292  6 Cl px                35     -0.871548  6 Cl px         
-     7     -0.522246  1 C  px                33     -0.494064  6 Cl pz         
-    37      0.447184  6 Cl pz                27     -0.282204  6 Cl px         
-    23     -0.254087  5 H  s                  3      0.252739  1 C  px         
-     9      0.253308  1 C  pz                21      0.247795  4 H  s          
+    31      0.984862  6 Cl px                35     -0.885189  6 Cl px         
+     7     -0.523999  1 C  px                33     -0.469051  6 Cl pz         
+    37      0.425705  6 Cl pz                27     -0.286409  6 Cl px         
+    23     -0.255136  5 H  s                  3      0.251685  1 C  px         
+    21      0.239877  4 H  s                  9      0.228424  1 C  pz         
 
- Vector   26  Occ=0.000000D+00  E= 8.939638D-01
-              MO Center=  1.3D-01, -5.8D-01,  8.5D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 8.922548D-01
+              MO Center=  1.3D-01, -5.8D-01,  8.6D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.057807  6 Cl py                34      0.854478  6 Cl s          
-     8      0.826309  1 C  py                32     -0.817810  6 Cl py         
-    30     -0.653869  6 Cl s                 37     -0.586557  6 Cl pz         
-    33      0.497685  6 Cl pz                35     -0.483590  6 Cl px         
-    31      0.402403  6 Cl px                 4     -0.365820  1 C  py         
+    36      1.058949  6 Cl py                34      0.852786  6 Cl s          
+     8      0.826386  1 C  py                32     -0.818450  6 Cl py         
+    30     -0.651568  6 Cl s                 37     -0.592612  6 Cl pz         
+    33      0.503121  6 Cl pz                35     -0.475970  6 Cl px         
+    31      0.395316  6 Cl px                 4     -0.366492  1 C  py         
 
- Vector   27  Occ=0.000000D+00  E= 9.310175D-01
-              MO Center= -1.2D-02,  3.2D-01, -1.7D-02, r^2= 3.1D+00
+ Vector   27  Occ=0.000000D+00  E= 9.302594D-01
+              MO Center= -3.0D-02,  3.3D-01, -8.0D-03, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.231260  1 C  px                 3     -0.636232  1 C  px         
-    35     -0.614915  6 Cl px                 9     -0.551158  1 C  pz         
-    31      0.504302  6 Cl px                23      0.458914  5 H  s          
-    21     -0.402768  4 H  s                 37      0.306006  6 Cl pz         
-     5      0.293062  1 C  pz                33     -0.252638  6 Cl pz         
+     7      1.199989  1 C  px                 9     -0.626047  1 C  pz         
+     3     -0.620216  1 C  px                35     -0.603065  6 Cl px         
+    31      0.492349  6 Cl px                23      0.446374  5 H  s          
+    21     -0.421572  4 H  s                  5      0.329952  1 C  pz         
+    37      0.329267  6 Cl pz                33     -0.271769  6 Cl pz         
 
- Vector   28  Occ=0.000000D+00  E= 9.354233D-01
-              MO Center= -1.2D-01,  5.7D-02, -1.6D-01, r^2= 3.2D+00
+ Vector   28  Occ=0.000000D+00  E= 9.343294D-01
+              MO Center= -1.0D-01,  6.1D-02, -1.7D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.311861  1 C  pz                 5     -0.630598  1 C  pz         
-     7      0.569527  1 C  px                37     -0.559913  6 Cl pz         
-    36     -0.526414  6 Cl py                33      0.470571  6 Cl pz         
-    32      0.412637  6 Cl py                 8      0.397587  1 C  py         
-    19     -0.386664  3 H  s                 21      0.299061  4 H  s          
+     9      1.278245  1 C  pz                 7      0.641731  1 C  px         
+     5     -0.611758  1 C  pz                37     -0.538630  6 Cl pz         
+    36     -0.534855  6 Cl py                33      0.452332  6 Cl pz         
+    32      0.419555  6 Cl py                 8      0.409191  1 C  py         
+    19     -0.388919  3 H  s                  3     -0.313869  1 C  px         
 
 
  center of mass
  --------------
- x =   0.36594142 y =   0.49548923 z =   0.73528083
+ x =   0.36609744 y =   0.49612288 z =   0.73513263
 
  moments of inertia (a.u.)
  ------------------
-         862.140822782739          55.466442030830         -12.735639586871
-          55.466442030830          68.649457904945         -86.156081770558
-         -12.735639586871         -86.156081770558         833.081292491401
+         861.911266431163          55.544772843197         -12.728162245535
+          55.544772843197          68.623339210947         -86.134606215893
+         -12.728162245535         -86.134606215893         832.935256596415
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.48   1.99  0.42  1.49  1.18  1.39
+    1 C    6     6.47   1.99  0.42  1.49  1.18  1.39
     2 F    9     9.83   1.98  0.42  2.47  1.58  3.38
     3 H    1     0.66   0.50  0.17
     4 H    1     0.71   0.48  0.23
     5 H    1     0.71   0.48  0.23
-    6 Cl  17    17.61   2.00  1.96  5.91  1.08  2.94  0.94  2.78
+    6 Cl  17    17.61   2.00  1.96  5.91  1.08  2.95  0.94  2.78
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -20887,19 +20417,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -1.015680      0.000000     11.364657
-     1   0 1 0     -2.343113      0.000000     17.709363
-     1   0 0 1     -2.343224      0.000000     23.195918
+     1   1 0 0     -1.011936      0.000000     11.369943
+     1   0 1 0     -2.347707      0.000000     17.729797
+     1   0 0 1     -2.344440      0.000000     23.191260
 
-     2   2 0 0    -19.582414      0.000000     17.106030
-     2   1 1 0     -0.360163      0.000000    -21.640780
-     2   1 0 1     -0.808650      0.000000     15.264184
-     2   0 2 0    -49.012100      0.000000    400.530197
-     2   0 1 1     -7.498258      0.000000     51.221790
-     2   0 0 2    -22.248889      0.000000     44.285251
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -19.584971      0.000000     17.123617
+     2   1 1 0     -0.354142      0.000000    -21.668359
+     2   1 0 1     -0.809016      0.000000     15.261771
+     2   0 2 0    -49.034601      0.000000    400.462178
+     2   0 1 1     -7.504495      0.000000     51.224229
+     2   0 0 2    -22.246225      0.000000     44.249759
 
                               NWChem Gradients Module
                               -----------------------
@@ -20916,42 +20443,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.413311   1.323084  -0.488300    0.023889   0.103535   0.067034
-   2 F       0.299672   5.477756   1.768952    0.000204   0.005034   0.001718
-   3 H       0.256907   2.308116   0.895518   -0.036578  -0.073637  -0.081785
-   4 H       0.570921   1.162154  -2.227223   -0.002376  -0.010962   0.009273
-   5 H      -2.336407   0.771914  -0.563131    0.012281  -0.010274   0.001001
-   6 Cl      0.744474  -2.574772   0.711764    0.002580  -0.013695   0.002759
+   1 C      -0.413957   1.322949  -0.487433    0.028382   0.102340   0.070560
+   2 F       0.299464   5.478147   1.768292    0.000302   0.003822   0.001690
+   3 H       0.256608   2.306816   0.894750   -0.037268  -0.073666  -0.082970
+   4 H       0.571258   1.162273  -2.226760   -0.003558  -0.010777   0.008703
+   5 H      -2.336226   0.771715  -0.562799    0.012104  -0.009683   0.001191
+   6 Cl      0.745110  -2.573648   0.711532    0.000038  -0.012035   0.000826
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     7
- neb: final energy  -595.62462083405171     
+ neb: final energy  -595.62540058479101     
  neb: running bead                     8
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.43773814    1.16849508   -0.56382254     2.000
+     2    0.46039368    5.56552565    2.06727043     1.720
+     3    0.15795670    2.38259930    0.75026621     1.300
+     4    0.53209629    1.06038931   -2.32229488     1.300
+     5   -2.38210413    0.67343045   -0.66394395     1.300
+     6    0.79165211   -2.38218836    0.83010569     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     19,     0 )       0
+    2 (     29,     0 )       0
+    3 (      6,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     25,     0 )       0
+ number of -cosmo- surface points =      108
+ molecular surface =    104.601 angstrom**2
+ molecular volume  =     64.664 angstrom**3
+ G(cav/disp)       =      1.383 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -20960,31 +20513,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.43586811    1.16566256   -0.55825188     2.000
-     2    0.45986065    5.56443042    2.06735152     1.720
-     3    0.15833752    2.38371817    0.75106536     1.300
-     4    0.53240636    1.05986199   -2.32282545     1.300
-     5   -2.38455553    0.67578563   -0.66874788     1.300
-     6    0.79207563   -2.38120734    0.82898928     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     23,   193 )     193
-    2 (     28,   480 )     480
-    3 (      3,     4 )       4
-    4 (     13,   157 )     157
-    5 (     14,   149 )     149
-    6 (     26,   455 )     455
- number of -cosmo- surface points =      107
- molecular surface =     90.872 angstrom**2
- molecular volume  =     56.204 angstrom**3
- G(cav/disp)       =      1.314 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -21020,7 +20548,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at      45.7s
+ Forming initial guess at      54.7s
 
 
  Loading old vectors from job with title :
@@ -21028,7 +20556,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at      45.7s
+ Starting SCF solution at      54.7s
 
 
 
@@ -21041,280 +20569,268 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 107
-rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 107
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.833D+04 #integrals = 1.748D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6390796971  2.80D-02  9.41D-03     45.0
-                 2     -595.6391702657  1.97D-03  1.64D-03     45.1
-                 3     -595.6391722655  4.23D-04  3.67D-04     45.2
-                 4     -595.6391726967  9.30D-05  8.18D-05     45.2
-                 5     -595.6391728978  1.99D-05  1.75D-05     45.3
-                 6     -595.6391728794  4.68D-06  4.13D-06     45.4
-                 7     -595.6391729199  1.24D-07  4.34D-08     45.5
+                 1     -595.6392845578  2.20D-02  8.83D-03     54.7
+                 2     -595.6393228588  7.10D-04  5.68D-04     54.8
+                 3     -595.6393230227  1.51D-04  1.33D-04     55.1
+                 4     -595.6393230341  3.40D-05  3.02D-05     55.3
+                 5     -595.6393230309  7.65D-06  6.79D-06     55.5
+                 6     -595.6393230345  1.73D-06  1.54D-06     55.6
+                 7     -595.6393230333  3.87D-07  3.39D-07     55.7
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6391729199
- (electrostatic) solvation energy =       595.6391729199 (******** kcal/mol)
+                 sol phase energy =      -595.6393230333
+ (electrostatic) solvation energy =       595.6393230333 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.639172919909
-      One-electron energy =  -1002.335267905427
-      Two-electron energy =    319.068598220146
- Nuclear repulsion energy =     81.207793721217
-             COSMO energy =      6.419703044154
+         Total SCF energy =   -595.639323033340
+      One-electron energy =  -1002.314304294626
+      Two-electron energy =    319.038493599770
+ Nuclear repulsion energy =     81.171474635248
+             COSMO energy =      6.465013026268
 
-        Time for solution =      0.6s
+        Time for solution =      1.1s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0615
-    2  -25.8096
-    3  -11.2299
-    4  -10.4523
-    5   -7.9158
-    6   -7.9133
-    7   -7.9133
-    8   -1.2368
-    9   -1.0584
-   10   -0.9303
-   11   -0.6367
-   12   -0.6129
-   13   -0.4552
-   14   -0.4262
-   15   -0.4241
-   16   -0.3463
-   17   -0.3456
-   18   -0.3307
-   19    0.1289
-   20    0.3045
-   21    0.3438
-   22    0.4910
-   23    0.7297
-   24    0.8075
-   25    0.8150
-   26    0.8768
-   27    0.9368
-   28    0.9419
+    1 -104.0626
+    2  -25.8102
+    3  -11.2311
+    4  -10.4533
+    5   -7.9168
+    6   -7.9143
+    7   -7.9143
+    8   -1.2375
+    9   -1.0595
+   10   -0.9320
+   11   -0.6376
+   12   -0.6157
+   13   -0.4558
+   14   -0.4274
+   15   -0.4256
+   16   -0.3472
+   17   -0.3464
+   18   -0.3314
+   19    0.1270
+   20    0.3040
+   21    0.3437
+   22    0.4897
+   23    0.7284
+   24    0.8062
+   25    0.8133
+   26    0.8759
+   27    0.9347
+   28    0.9397
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.236777D+00
+ Vector    8  Occ=2.000000D+00  E=-1.237494D+00
               MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 3.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.826131  2 F  s                 10     -0.252891  2 F  s          
-    11      0.229495  2 F  s          
+    15      0.826254  2 F  s                 10     -0.252904  2 F  s          
+    11      0.229472  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.058357D+00
+ Vector    9  Occ=2.000000D+00  E=-1.059459D+00
               MO Center=  2.2D-01, -6.9D-01,  2.1D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.488621  6 Cl s                 34      0.413486  6 Cl s          
-    26     -0.391894  6 Cl s                  6      0.339796  1 C  s          
+    30      0.487981  6 Cl s                 34      0.413629  6 Cl s          
+    26     -0.391548  6 Cl s                  6      0.340134  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.303229D-01
-              MO Center= -6.2D-02,  1.2D-01, -1.0D-01, r^2= 2.1D+00
+ Vector   10  Occ=2.000000D+00  E=-9.319595D-01
+              MO Center= -6.1D-02,  1.2D-01, -1.1D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.561031  1 C  s                 34     -0.344504  6 Cl s          
-    30     -0.308762  6 Cl s                 26      0.257736  6 Cl s          
-     2      0.191619  1 C  s                  1     -0.183628  1 C  s          
+     6      0.560713  1 C  s                 34     -0.345050  6 Cl s          
+    30     -0.309299  6 Cl s                 26      0.258239  6 Cl s          
+     2      0.191805  1 C  s                  1     -0.183627  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.366865D-01
+ Vector   11  Occ=2.000000D+00  E=-6.376274D-01
               MO Center= -1.8D-01,  7.5D-01, -1.5D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.310014  1 C  pz                19      0.252064  3 H  s          
-     9      0.248876  1 C  pz                 4      0.217043  1 C  py         
-     8      0.172029  1 C  py                 3      0.167598  1 C  px         
+     5      0.312806  1 C  pz                 9      0.251116  1 C  pz         
+    19      0.252231  3 H  s                  4      0.216894  1 C  py         
+     8      0.172294  1 C  py                 3      0.163853  1 C  px         
 
- Vector   12  Occ=2.000000D+00  E=-6.129304D-01
-              MO Center= -3.0D-01,  4.9D-01, -4.9D-01, r^2= 1.3D+00
+ Vector   12  Occ=2.000000D+00  E=-6.157137D-01
+              MO Center= -3.1D-01,  4.9D-01, -4.9D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.336421  1 C  px                 7      0.259946  1 C  px         
-    21      0.229821  4 H  s                 23     -0.218473  5 H  s          
-     5     -0.208586  1 C  pz                22      0.164880  4 H  s          
-     9     -0.162616  1 C  pz                24     -0.158967  5 H  s          
+     3      0.338755  1 C  px                 7      0.260984  1 C  px         
+    21      0.228827  4 H  s                 23     -0.220587  5 H  s          
+     5     -0.205485  1 C  pz                22      0.163141  4 H  s          
+     9     -0.159929  1 C  pz                24     -0.158784  5 H  s          
 
- Vector   13  Occ=2.000000D+00  E=-4.551814D-01
-              MO Center=  2.7D-01, -7.9D-01,  2.7D-01, r^2= 2.3D+00
+ Vector   13  Occ=2.000000D+00  E=-4.558250D-01
+              MO Center=  2.7D-01, -7.9D-01,  2.8D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.462177  6 Cl py                36      0.400889  6 Cl py         
-    28     -0.218968  6 Cl py                 8     -0.186745  1 C  py         
-     4     -0.163313  1 C  py         
+    32      0.462189  6 Cl py                36      0.401824  6 Cl py         
+    28     -0.218981  6 Cl py                 8     -0.185897  1 C  py         
+     4     -0.162300  1 C  py         
 
- Vector   14  Occ=2.000000D+00  E=-4.262195D-01
-              MO Center=  4.0D-01, -1.2D+00,  4.3D-01, r^2= 1.5D+00
+ Vector   14  Occ=2.000000D+00  E=-4.273741D-01
+              MO Center=  4.1D-01, -1.2D+00,  4.3D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.463921  6 Cl pz                37      0.434229  6 Cl pz         
-    31      0.276284  6 Cl px                35      0.258975  6 Cl px         
-    32      0.220206  6 Cl py                29     -0.216359  6 Cl pz         
-    36      0.206222  6 Cl py         
+    33      0.485452  6 Cl pz                37      0.454905  6 Cl pz         
+    31      0.238355  6 Cl px                29     -0.226432  6 Cl pz         
+    35      0.223427  6 Cl px                32      0.217952  6 Cl py         
+    36      0.203781  6 Cl py         
 
- Vector   15  Occ=2.000000D+00  E=-4.241437D-01
-              MO Center=  3.9D-01, -1.2D+00,  4.0D-01, r^2= 1.4D+00
+ Vector   15  Occ=2.000000D+00  E=-4.256308D-01
+              MO Center=  3.9D-01, -1.2D+00,  4.1D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.489128  6 Cl px                35      0.458447  6 Cl px         
-    33     -0.314661  6 Cl pz                37     -0.294354  6 Cl pz         
-    27     -0.227884  6 Cl px         
+    31      0.509027  6 Cl px                35      0.477512  6 Cl px         
+    33     -0.278000  6 Cl pz                37     -0.260761  6 Cl pz         
+    27     -0.237228  6 Cl px         
 
- Vector   16  Occ=2.000000D+00  E=-3.463164D-01
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.4D-01
+ Vector   16  Occ=2.000000D+00  E=-3.471897D-01
+              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.631973  2 F  px                12      0.500734  2 F  px         
+    16      0.587170  2 F  px                12      0.465227  2 F  px         
+    18     -0.261171  2 F  pz                14     -0.207220  2 F  pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.456335D-01
+ Vector   17  Occ=2.000000D+00  E=-3.463944D-01
               MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.581403  2 F  pz                14      0.459476  2 F  pz         
-    17     -0.251799  2 F  py                13     -0.202794  2 F  py         
+    18      0.534985  2 F  pz                14      0.422443  2 F  pz         
+    16      0.259556  2 F  px                17     -0.245958  2 F  py         
+    12      0.205209  2 F  px                13     -0.198302  2 F  py         
 
- Vector   18  Occ=2.000000D+00  E=-3.307492D-01
+ Vector   18  Occ=2.000000D+00  E=-3.314081D-01
               MO Center=  2.3D-01,  2.7D+00,  1.0D+00, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.545187  2 F  py                13      0.444323  2 F  py         
-    20     -0.340779  3 H  s                  6      0.314366  1 C  s          
-    18      0.232200  2 F  pz                14      0.189640  2 F  pz         
-     9      0.177576  1 C  pz         
+    17      0.545707  2 F  py                13      0.444749  2 F  py         
+    20     -0.339428  3 H  s                  6      0.313228  1 C  s          
+    18      0.231683  2 F  pz                14      0.189208  2 F  pz         
+     9      0.177261  1 C  pz         
 
- Vector   19  Occ=0.000000D+00  E= 1.288962D-01
-              MO Center= -5.2D-02,  1.0D-01, -9.3D-02, r^2= 2.4D+00
+ Vector   19  Occ=0.000000D+00  E= 1.270268D-01
+              MO Center= -5.4D-02,  1.1D-01, -9.7D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.762559  1 C  py                36      0.547967  6 Cl py         
-     6     -0.425700  1 C  s                  4      0.341422  1 C  py         
-    34      0.305099  6 Cl s                  9     -0.274890  1 C  pz         
-    32      0.265371  6 Cl py                 7     -0.254068  1 C  px         
-    37     -0.208453  6 Cl pz                35     -0.185472  6 Cl px         
+     8      0.760600  1 C  py                36      0.544209  6 Cl py         
+     6     -0.419026  1 C  s                  4      0.341884  1 C  py         
+    34      0.302140  6 Cl s                  9     -0.275831  1 C  pz         
+    32      0.264675  6 Cl py                 7     -0.255151  1 C  px         
+    37     -0.207714  6 Cl pz                35     -0.184001  6 Cl px         
 
- Vector   20  Occ=0.000000D+00  E= 3.045067D-01
-              MO Center= -5.1D-01,  4.4D-01, -7.8D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 3.039706D-01
+              MO Center= -4.9D-01,  4.4D-01, -7.8D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.042577  1 C  s                 24     -1.405185  5 H  s          
-    22     -1.359787  4 H  s                  9     -0.633552  1 C  pz         
-     7     -0.359339  1 C  px                20     -0.176931  3 H  s          
-     8     -0.175115  1 C  py                30      0.156118  6 Cl s          
+     6      2.050042  1 C  s                 24     -1.391811  5 H  s          
+    22     -1.377697  4 H  s                  9     -0.635606  1 C  pz         
+     7     -0.344676  1 C  px                 8     -0.177783  1 C  py         
+    20     -0.178391  3 H  s                 30      0.157109  6 Cl s          
 
- Vector   21  Occ=0.000000D+00  E= 3.438218D-01
-              MO Center= -4.6D-01,  4.6D-01, -7.8D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.436931D-01
+              MO Center= -4.7D-01,  4.6D-01, -7.8D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.551064  4 H  s                 24     -1.514114  5 H  s          
-     7     -1.249057  1 C  px                 9      0.724840  1 C  pz         
-     3     -0.249221  1 C  px                 8     -0.159531  1 C  py         
+    22      1.546072  4 H  s                 24     -1.534837  5 H  s          
+     7     -1.257245  1 C  px                 9      0.723643  1 C  pz         
+     3     -0.249447  1 C  px                 8     -0.164099  1 C  py         
 
- Vector   22  Occ=0.000000D+00  E= 4.909979D-01
+ Vector   22  Occ=0.000000D+00  E= 4.896553D-01
               MO Center=  1.2D-01,  1.2D+00,  4.5D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.527176  3 H  s                  6     -1.256223  1 C  s          
-     9     -1.150433  1 C  pz                 8     -0.935625  1 C  py         
-     7     -0.545478  1 C  px                24     -0.402807  5 H  s          
-    22     -0.376995  4 H  s                 15     -0.294277  2 F  s          
-    17      0.295445  2 F  py                 5     -0.179724  1 C  pz         
+    20      2.522146  3 H  s                  6     -1.249389  1 C  s          
+     9     -1.152866  1 C  pz                 8     -0.931330  1 C  py         
+     7     -0.544439  1 C  px                24     -0.401276  5 H  s          
+    22     -0.380515  4 H  s                 17      0.294569  2 F  py         
+    15     -0.293086  2 F  s                  5     -0.179366  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.296716D-01
+ Vector   23  Occ=0.000000D+00  E= 7.283917D-01
               MO Center=  5.3D-01, -1.6D+00,  5.7D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.697047  6 Cl s                 34     -1.645917  6 Cl s          
-    32     -0.425534  6 Cl py                26     -0.388709  6 Cl s          
-    36      0.318820  6 Cl py                 6     -0.234357  1 C  s          
-     8     -0.185479  1 C  py                33      0.183681  6 Cl pz         
-    20      0.160920  3 H  s                 31      0.155213  6 Cl px         
+    30      1.698532  6 Cl s                 34     -1.646368  6 Cl s          
+    32     -0.424003  6 Cl py                26     -0.389188  6 Cl s          
+    36      0.318340  6 Cl py                 6     -0.237117  1 C  s          
+     8     -0.183464  1 C  py                33      0.179271  6 Cl pz         
+    20      0.161380  3 H  s                 31      0.156050  6 Cl px         
 
- Vector   24  Occ=0.000000D+00  E= 8.075261D-01
+ Vector   24  Occ=0.000000D+00  E= 8.062475D-01
               MO Center=  2.8D-01, -8.5D-01,  2.9D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.851893  6 Cl pz                37     -0.737365  6 Cl pz         
-    32      0.588982  6 Cl py                36     -0.573279  6 Cl py         
-     9     -0.445202  1 C  pz                 8     -0.412500  1 C  py         
-    31      0.363102  6 Cl px                19      0.312678  3 H  s          
-    35     -0.305461  6 Cl px                29     -0.248061  6 Cl pz         
+    33      0.871667  6 Cl pz                37     -0.756183  6 Cl pz         
+    32      0.577253  6 Cl py                36     -0.559721  6 Cl py         
+     9     -0.457651  1 C  pz                 8     -0.405647  1 C  py         
+    31      0.330699  6 Cl px                19      0.311339  3 H  s          
+    35     -0.277125  6 Cl px                29     -0.253808  6 Cl pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.149828D-01
-              MO Center=  3.3D-01, -9.5D-01,  3.4D-01, r^2= 2.4D+00
+ Vector   25  Occ=0.000000D+00  E= 8.133382D-01
+              MO Center=  3.3D-01, -9.4D-01,  3.3D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.995086  6 Cl px                35     -0.903187  6 Cl px         
-    33     -0.519721  6 Cl pz                37      0.473066  6 Cl pz         
-     7     -0.402485  1 C  px                27     -0.288305  6 Cl px         
-    23     -0.229138  5 H  s                 21      0.222640  4 H  s          
-     3      0.215778  1 C  px                 9      0.206413  1 C  pz         
+    31      1.002930  6 Cl px                35     -0.907823  6 Cl px         
+    33     -0.493960  6 Cl pz                37      0.451666  6 Cl pz         
+     7     -0.413949  1 C  px                27     -0.290674  6 Cl px         
+    23     -0.231753  5 H  s                 21      0.220857  4 H  s          
+     3      0.218681  1 C  px                 9      0.197265  1 C  pz         
 
- Vector   26  Occ=0.000000D+00  E= 8.767542D-01
-              MO Center=  1.4D-01, -5.4D-01,  9.9D-02, r^2= 3.3D+00
+ Vector   26  Occ=0.000000D+00  E= 8.758794D-01
+              MO Center=  1.4D-01, -5.4D-01,  1.0D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.100372  6 Cl py                34      1.059896  6 Cl s          
-     8      0.945247  1 C  py                32     -0.763850  6 Cl py         
-    30     -0.746408  6 Cl s                 37     -0.680430  6 Cl pz         
-    33      0.527646  6 Cl pz                35     -0.516398  6 Cl px         
-     4     -0.393045  1 C  py                31      0.388256  6 Cl px         
+    36      1.104060  6 Cl py                34      1.055111  6 Cl s          
+     8      0.940983  1 C  py                32     -0.769691  6 Cl py         
+    30     -0.744181  6 Cl s                 37     -0.667291  6 Cl pz         
+    35     -0.524215  6 Cl px                33      0.515678  6 Cl pz         
+    31      0.396519  6 Cl px                 4     -0.392278  1 C  py         
 
- Vector   27  Occ=0.000000D+00  E= 9.368482D-01
-              MO Center= -6.6D-02,  3.5D-01, -3.8D-02, r^2= 2.8D+00
+ Vector   27  Occ=0.000000D+00  E= 9.347464D-01
+              MO Center= -5.8D-02,  3.5D-01, -4.3D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.208779  1 C  px                 9     -0.705061  1 C  pz         
-     3     -0.627342  1 C  px                35     -0.582889  6 Cl px         
-    21     -0.451282  4 H  s                 23      0.447525  5 H  s          
-    31      0.432038  6 Cl px                 5      0.367589  1 C  pz         
-    37      0.336730  6 Cl pz                33     -0.252809  6 Cl pz         
+     7      1.228571  1 C  px                 9     -0.677705  1 C  pz         
+     3     -0.633766  1 C  px                35     -0.584897  6 Cl px         
+    23      0.454335  5 H  s                 21     -0.443410  4 H  s          
+    31      0.434867  6 Cl px                 5      0.351888  1 C  pz         
+    37      0.330640  6 Cl pz                33     -0.248908  6 Cl pz         
 
- Vector   28  Occ=0.000000D+00  E= 9.418837D-01
-              MO Center= -1.1D-01,  1.0D-01, -2.2D-01, r^2= 2.9D+00
+ Vector   28  Occ=0.000000D+00  E= 9.396903D-01
+              MO Center= -1.2D-01,  9.9D-02, -2.2D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.261374  1 C  pz                 7      0.677332  1 C  px         
-     5     -0.601115  1 C  pz                 8      0.600098  1 C  py         
-    36     -0.549302  6 Cl py                37     -0.477371  6 Cl pz         
-    19     -0.436319  3 H  s                 32      0.403908  6 Cl py         
-    33      0.359444  6 Cl pz                 3     -0.326230  1 C  px         
+     9      1.272239  1 C  pz                 7      0.641168  1 C  px         
+     5     -0.609269  1 C  pz                 8      0.597627  1 C  py         
+    36     -0.539016  6 Cl py                37     -0.491925  6 Cl pz         
+    19     -0.434064  3 H  s                 32      0.398431  6 Cl py         
+    33      0.371980  6 Cl pz                 3     -0.310597  1 C  px         
 
 
  center of mass
  --------------
- x =   0.42755178 y =   0.58829275 z =   0.85965339
+ x =   0.42718435 y =   0.58854674 z =   0.85929424
 
  moments of inertia (a.u.)
  ------------------
-         850.712907385383          41.465139362075         -19.066215855270
-          41.465139362075          86.108057945037        -105.690688927378
-         -19.066215855270        -105.690688927378         807.937425089987
+         851.325023825515          41.418529574993         -19.166646173426
+          41.418529574993          86.288818542870        -105.507538779013
+         -19.166646173426        -105.507538779013         808.398590771558
 
   Mulliken analysis of the total density
   --------------------------------------
@@ -21325,8 +20841,8 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     2 F    9     9.84   1.98  0.42  2.47  1.58  3.39
     3 H    1     0.68   0.48  0.20
     4 H    1     0.71   0.48  0.24
-    5 H    1     0.72   0.48  0.24
-    6 Cl  17    17.47   2.00  1.96  5.91  1.09  2.95  0.92  2.64
+    5 H    1     0.71   0.48  0.24
+    6 Cl  17    17.48   2.00  1.96  5.91  1.09  2.95  0.92  2.65
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -21335,19 +20851,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -1.080638      0.000000     13.295011
-     1   0 1 0     -3.078104      0.000000     20.712690
-     1   0 0 1     -2.619260      0.000000     27.108962
+     1   1 0 0     -1.087936      0.000000     13.283149
+     1   0 1 0     -3.064585      0.000000     20.719918
+     1   0 0 1     -2.623518      0.000000     27.098323
 
-     2   2 0 0    -19.650294      0.000000     19.703289
-     2   1 1 0     -1.375627      0.000000    -12.752064
-     2   1 0 1     -1.186518      0.000000     21.655666
-     2   0 2 0    -49.311007      0.000000    390.473218
-     2   0 1 1     -9.334374      0.000000     64.946906
-     2   0 0 2    -23.293138      0.000000     58.424988
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -19.644761      0.000000     19.693968
+     2   1 1 0     -1.375685      0.000000    -12.731274
+     2   1 0 1     -1.190689      0.000000     21.682706
+     2   0 2 0    -49.346639      0.000000    390.694643
+     2   0 1 1     -9.337644      0.000000     64.857045
+     2   0 0 2    -23.295273      0.000000     58.480896
 
                               NWChem Gradients Module
                               -----------------------
@@ -21364,42 +20877,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.435868   1.165663  -0.558252    0.006600   0.088965   0.028704
-   2 F       0.459861   5.564430   2.067352   -0.000493   0.008723   0.001243
-   3 H       0.158338   2.383718   0.751065   -0.019387  -0.063192  -0.050379
-   4 H       0.532406   1.059862  -2.322825   -0.000544  -0.007221   0.005016
-   5 H      -2.384556   0.675786  -0.668748    0.010743  -0.009984   0.010950
-   6 Cl      0.792076  -2.381207   0.828989    0.003081  -0.017292   0.004465
+   1 C      -0.437738   1.168495  -0.563823    0.011125   0.086336   0.039580
+   2 F       0.460394   5.565526   2.067270   -0.003006   0.005300  -0.001047
+   3 H       0.157957   2.382599   0.750266   -0.018629  -0.062916  -0.048936
+   4 H       0.532096   1.060389  -2.322295   -0.000214  -0.008921   0.006253
+   5 H      -2.382104   0.673430  -0.663944    0.008467  -0.006755   0.001719
+   6 Cl      0.791652  -2.382188   0.830106    0.002257  -0.013044   0.002432
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
+                 |  CPU   |       0.00   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.37   |
+                 |  WALL  |       0.00   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     8
- neb: final energy  -595.63917291990902     
+ neb: final energy  -595.63932303333979     
  neb: running bead                     9
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.46381141    1.02349814   -0.64118229     2.000
+     2    0.62131056    5.65386123    2.36806333     1.720
+     3    0.05970722    2.45144199    0.60426012     1.300
+     4    0.49340891    0.95649811   -2.41883419     1.300
+     5   -2.42821428    0.57388376   -0.76594852     1.300
+     6    0.83985552   -2.19093179    0.95122250     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     20,     0 )       0
+    2 (     29,     0 )       0
+    3 (      9,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      113
+ molecular surface =    105.663 angstrom**2
+ molecular volume  =     65.076 angstrom**3
+ G(cav/disp)       =      1.388 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -21408,4302 +20947,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.46362838    1.02426694   -0.64133456     2.000
-     2    0.62127834    5.65325605    2.36847644     1.720
-     3    0.05968616    2.45247751    0.60447088     1.300
-     4    0.49335492    0.95616309   -2.41931716     1.300
-     5   -2.42831331    0.57374370   -0.76633517     1.300
-     6    0.83987878   -2.19165585    0.95162052     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     23,   196 )     196
-    2 (     29,   503 )     503
-    3 (      0,     0 )       0
-    4 (     13,   162 )     162
-    5 (     14,   156 )     156
-    6 (     26,   449 )     449
- number of -cosmo- surface points =      105
- molecular surface =     92.214 angstrom**2
- molecular volume  =     56.904 angstrom**3
- G(cav/disp)       =      1.321 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at      46.8s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at      46.8s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 107 long, buffer is 105
-rtdb_seq_get: "cosmo:qrawe" is 107 long, buffer is 105
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.813D+04 #integrals = 1.720D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6476818749  1.31D-02  5.73D-03     46.1
-                 2     -595.6476971652  3.54D-04  3.05D-04     46.1
-                 3     -595.6476980366  7.11D-05  6.29D-05     46.2
-                 4     -595.6476974398  1.01D-05  7.28D-06     46.3
-                 5     -595.6476975724  1.63D-06  1.20D-06     46.4
-                 6     -595.6476976425  3.53D-07  1.80D-07     46.4
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6476976425
- (electrostatic) solvation energy =       595.6476976425 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.647697642495
-      One-electron energy =  -1002.703518753701
-      Two-electron energy =    319.200408056010
- Nuclear repulsion energy =     81.451278627396
-             COSMO energy =      6.404134427801
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0729
-    2  -25.8036
-    3  -11.2262
-    4  -10.4648
-    5   -7.9285
-    6   -7.9254
-    7   -7.9254
-    8   -1.2298
-    9   -1.0767
-   10   -0.9217
-   11   -0.6194
-   12   -0.6098
-   13   -0.4750
-   14   -0.4330
-   15   -0.4315
-   16   -0.3407
-   17   -0.3405
-   18   -0.3263
-   19    0.1483
-   20    0.3062
-   21    0.3433
-   22    0.4627
-   23    0.7289
-   24    0.8077
-   25    0.8106
-   26    0.8675
-   27    0.9434
-   28    0.9511
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.229801D+00
-              MO Center=  3.3D-01,  3.0D+00,  1.3D+00, r^2= 3.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.829368  2 F  s                 10     -0.253354  2 F  s          
-    11      0.229456  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.076695D+00
-              MO Center=  2.4D-01, -6.7D-01,  2.5D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.498565  6 Cl s                 34      0.408257  6 Cl s          
-    26     -0.397719  6 Cl s                  6      0.330086  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.217461D-01
-              MO Center= -9.0D-02,  1.4D-01, -1.5D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.575886  1 C  s                 34     -0.340716  6 Cl s          
-    30     -0.299865  6 Cl s                 26      0.248798  6 Cl s          
-     2      0.186539  1 C  s                  1     -0.184297  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.193881D-01
-              MO Center= -1.8D-01,  6.7D-01, -1.7D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.290741  1 C  pz                19      0.245664  3 H  s          
-     9      0.243930  1 C  pz                 4      0.232528  1 C  py         
-     8      0.196662  1 C  py                 3      0.150722  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.097914D-01
-              MO Center= -3.0D-01,  4.0D-01, -5.1D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.331898  1 C  px                 7      0.264496  1 C  px         
-    21      0.223909  4 H  s                 23     -0.214530  5 H  s          
-     5     -0.201760  1 C  pz                 9     -0.161844  1 C  pz         
-    22      0.160769  4 H  s                 24     -0.155407  5 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.749548D-01
-              MO Center=  2.6D-01, -7.0D-01,  2.8D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.429320  6 Cl py                36      0.346568  6 Cl py         
-    28     -0.202698  6 Cl py                 8     -0.196795  1 C  py         
-    33     -0.186826  6 Cl pz                 4     -0.180897  1 C  py         
-    31     -0.157826  6 Cl px         
-
- Vector   14  Occ=2.000000D+00  E=-4.330164D-01
-              MO Center=  4.2D-01, -1.0D+00,  4.8D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.442653  6 Cl pz                37      0.407612  6 Cl pz         
-    32      0.290620  6 Cl py                36      0.267492  6 Cl py         
-    31      0.247827  6 Cl px                35      0.228535  6 Cl px         
-    29     -0.205506  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.315044D-01
-              MO Center=  4.0D-01, -1.1D+00,  4.4D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.494509  6 Cl px                35      0.456255  6 Cl px         
-    33     -0.308484  6 Cl pz                37     -0.284267  6 Cl pz         
-    27     -0.229457  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.407298D-01
-              MO Center=  3.3D-01,  3.0D+00,  1.3D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.638726  2 F  px                12      0.505900  2 F  px         
-
- Vector   17  Occ=2.000000D+00  E=-3.405476D-01
-              MO Center=  3.3D-01,  3.0D+00,  1.3D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.566087  2 F  pz                14      0.448130  2 F  pz         
-    17     -0.309112  2 F  py                13     -0.245591  2 F  py         
-
- Vector   18  Occ=2.000000D+00  E=-3.263398D-01
-              MO Center=  3.0D-01,  2.8D+00,  1.2D+00, r^2= 9.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.521380  2 F  py                13      0.421978  2 F  py         
-    20     -0.347654  3 H  s                  6      0.302560  1 C  s          
-    18      0.285650  2 F  pz                14      0.231743  2 F  pz         
-     9      0.161129  1 C  pz                 8      0.155980  1 C  py         
-
- Vector   19  Occ=0.000000D+00  E= 1.483499D-01
-              MO Center= -1.3D-02, -3.6D-02, -5.8D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.757358  1 C  py                 6     -0.641073  1 C  s          
-    36      0.610241  6 Cl py                34      0.404589  6 Cl s          
-     9     -0.346467  1 C  pz                 4      0.308241  1 C  py         
-    37     -0.299051  6 Cl pz                 7     -0.293755  1 C  px         
-    32      0.263735  6 Cl py                35     -0.244754  6 Cl px         
-
- Vector   20  Occ=0.000000D+00  E= 3.062125D-01
-              MO Center= -5.2D-01,  4.0D-01, -8.1D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.024058  1 C  s                 24     -1.387171  5 H  s          
-    22     -1.356411  4 H  s                  9     -0.654827  1 C  pz         
-     7     -0.373627  1 C  px                20     -0.206062  3 H  s          
-    30      0.170139  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.432700D-01
-              MO Center= -4.8D-01,  4.0D-01, -8.3D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.541948  4 H  s                 24     -1.514153  5 H  s          
-     7     -1.258323  1 C  px                 9      0.723135  1 C  pz         
-     3     -0.246906  1 C  px                 8     -0.163199  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.626662D-01
-              MO Center=  4.1D-02,  1.3D+00,  3.3D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.237575  3 H  s                  6     -1.040791  1 C  s          
-     9     -0.993314  1 C  pz                 8     -0.943406  1 C  py         
-     7     -0.445206  1 C  px                24     -0.374301  5 H  s          
-    22     -0.364694  4 H  s                 17      0.242625  2 F  py         
-    15     -0.225624  2 F  s                  5     -0.175166  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.288545D-01
-              MO Center=  5.7D-01, -1.5D+00,  6.5D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.691560  6 Cl s                 34     -1.679193  6 Cl s          
-    32     -0.429275  6 Cl py                26     -0.382232  6 Cl s          
-    36      0.290081  6 Cl py                33      0.219225  6 Cl pz         
-     8     -0.207267  1 C  py                31      0.178947  6 Cl px         
-     6     -0.176912  1 C  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.077103D-01
-              MO Center=  3.5D-01, -9.1D-01,  3.9D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.862880  6 Cl pz                37     -0.766698  6 Cl pz         
-    32      0.655524  6 Cl py                36     -0.629874  6 Cl py         
-    31      0.364459  6 Cl px                35     -0.317388  6 Cl px         
-     8     -0.298310  1 C  py                 9     -0.288415  1 C  pz         
-    19      0.260452  3 H  s                 29     -0.249810  6 Cl pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.105628D-01
-              MO Center=  3.6D-01, -9.3D-01,  4.0D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.009275  6 Cl px                35     -0.924149  6 Cl px         
-    33     -0.536369  6 Cl pz                37      0.492671  6 Cl pz         
-     7     -0.314588  1 C  px                27     -0.291536  6 Cl px         
-    23     -0.210054  5 H  s                 21      0.205682  4 H  s          
-     3      0.186306  1 C  px                 9      0.169578  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.675234D-01
-              MO Center=  2.0D-01, -5.9D-01,  1.9D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.244230  6 Cl s                 36      1.188977  6 Cl py         
-     8      0.932129  1 C  py                30     -0.831020  6 Cl s          
-    32     -0.784633  6 Cl py                37     -0.734576  6 Cl pz         
-    35     -0.566454  6 Cl px                33      0.517106  6 Cl pz         
-    31      0.392791  6 Cl px                 4     -0.337689  1 C  py         
-
- Vector   27  Occ=0.000000D+00  E= 9.434410D-01
-              MO Center= -8.8D-02,  3.6D-01, -8.1D-02, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.250198  1 C  px                 9     -0.730446  1 C  pz         
-     3     -0.644403  1 C  px                35     -0.569680  6 Cl px         
-    21     -0.463583  4 H  s                 23      0.458422  5 H  s          
-    31      0.383321  6 Cl px                 5      0.374411  1 C  pz         
-    37      0.331366  6 Cl pz                33     -0.224773  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.510859D-01
-              MO Center= -1.6D-01,  1.4D-01, -3.0D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.213746  1 C  pz                 8      0.789521  1 C  py         
-     7      0.618273  1 C  px                 5     -0.596491  1 C  pz         
-    19     -0.479907  3 H  s                 36     -0.474967  6 Cl py         
-    37     -0.460614  6 Cl pz                 4     -0.369014  1 C  py         
-    32      0.323139  6 Cl py                 3     -0.305847  1 C  px         
-
-
- center of mass
- --------------
- x =   0.48875269 y =   0.68223496 z =   0.98530555
-
- moments of inertia (a.u.)
- ------------------
-         845.995209632549          27.125293431494         -26.957612841740
-          27.125293431494         107.349508065882        -125.909697941871
-         -26.957612841740        -125.909697941871         787.227178381128
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.65   1.99  0.38  1.52  1.22  1.54
-    2 F    9     9.85   1.98  0.42  2.47  1.58  3.40
-    3 H    1     0.70   0.46  0.24
-    4 H    1     0.72   0.47  0.24
-    5 H    1     0.72   0.48  0.24
-    6 Cl  17    17.36   2.00  1.96  5.91  1.10  2.96  0.90  2.53
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.176572      0.000000     15.212402
-     1   0 1 0     -3.600449      0.000000     23.749141
-     1   0 0 1     -2.895876      0.000000     31.064648
-
-     2   2 0 0    -19.770106      0.000000     22.898994
-     2   1 1 0     -2.362915      0.000000     -3.306517
-     2   1 0 1     -1.651162      0.000000     29.317972
-     2   0 2 0    -49.838689      0.000000    382.843589
-     2   0 1 1    -11.164087      0.000000     79.838937
-     2   0 0 2    -24.497870      0.000000     75.155624
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.463628   1.024267  -0.641335   -0.000063   0.040831   0.009822
-   2 F       0.621278   5.653256   2.368476    0.001603   0.011092   0.004616
-   3 H       0.059686   2.452478   0.604471   -0.007439  -0.035306  -0.021814
-   4 H       0.493355   0.956163  -2.419317   -0.000263  -0.003791   0.003384
-   5 H      -2.428313   0.573744  -0.766335    0.003999  -0.004000   0.001170
-   6 Cl      0.839879  -2.191656   0.951621    0.002163  -0.008826   0.002823
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.37   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
-                 ----------------------------------------
- neb: finished bead                     9
- neb: final energy  -595.64769764249479     
- neb: sum0a,sum0b,sum0,sum0_old=  0.18730044398368573       0.15033712432278556       0.15033712432278556       0.18730044398368573                         1 T  0.10000000000000002     
- neb: imax,Gmax=                   99  0.10849659146796070     
-
- neb: Path Energy #                    2
- neb: ----------------------------
- neb:                     1  -595.76264714259776     
- neb:                     2  -595.74708211376992     
- neb:                     3  -595.70542367943369     
- neb:                     4  -595.65724352969426     
- neb:                     5  -595.62426928534444     
- neb:                     6  -595.61611183378000     
- neb:                     7  -595.62462083405171     
- neb:                     8  -595.63917291990902     
- neb:                     9  -595.64769764249479     
- neb:                    10  -595.64682363509269     
-
-
- XYZ FILE for bead_list:bead_list                                         
- ------------------------------------------
-                    6
- energy=  -595.76264714259776     
-C          -0.129967    1.217025    0.011417
-F          -0.349175    2.621331   -0.010145
-H           0.429645    0.964579    0.895286
-H           0.422060    0.933614   -0.867230
-H          -1.081276    0.715716    0.024032
-Cl          0.244232   -1.971061   -0.001723
-                    6
- energy=  -595.74708211376992     
-C          -0.147305    1.140666   -0.035527
-F          -0.262727    2.661864    0.149385
-H           0.382339    1.001475    0.826426
-H           0.401197    0.879890   -0.921198
-H          -1.108521    0.663791   -0.031651
-Cl          0.270535   -1.866482    0.064202
-                    6
- energy=  -595.70542367943369     
-C          -0.164125    1.058135   -0.083209
-F          -0.177511    2.706930    0.307814
-H           0.335312    1.040625    0.758770
-H           0.380903    0.826498   -0.974438
-H          -1.135423    0.612202   -0.086356
-Cl          0.296361   -1.763186    0.129056
-                    6
- energy=  -595.65724352969426     
-C          -0.179216    0.968233   -0.129653
-F          -0.093663    2.755796    0.464818
-H           0.287468    1.084626    0.690761
-H           0.361367    0.773899   -1.026304
-H          -1.161604    0.561390   -0.139554
-Cl          0.321166   -1.662741    0.191570
-                    6
- energy=  -595.62426928534444     
-C          -0.192816    0.875206   -0.174077
-F          -0.010195    2.805248    0.621180
-H           0.238330    1.131353    0.621093
-H           0.342033    0.721707   -1.077274
-H          -1.187156    0.511038   -0.192058
-Cl          0.345322   -1.563348    0.252773
-                    6
- energy=  -595.61611183378000     
-C          -0.205792    0.785066   -0.216734
-F           0.073799    2.852686    0.778092
-H           0.187682    1.177689    0.548797
-H           0.322331    0.668826   -1.128004
-H          -1.211935    0.460188   -0.244730
-Cl          0.369434   -1.463250    0.314216
-                    6
- energy=  -595.62462083405171     
-C          -0.218714    0.700145   -0.258397
-F           0.158580    2.898703    0.936088
-H           0.135949    1.221402    0.473888
-H           0.302118    0.614985   -1.178595
-H          -1.236373    0.408479   -0.297996
-Cl          0.393958   -1.362510    0.376649
-                    6
- energy=  -595.63917291990902     
-C          -0.230651    0.616842   -0.295414
-F           0.243348    2.944569    1.093995
-H           0.083789    1.261409    0.397447
-H           0.281737    0.560855   -1.229186
-H          -1.261852    0.357610   -0.353886
-Cl          0.419148   -1.260080    0.438682
-                    6
- energy=  -595.64769764249479     
-C          -0.245341    0.542019   -0.339379
-F           0.328766    2.991573    1.253343
-H           0.031585    1.297795    0.319872
-H           0.261072    0.505980   -1.280247
-H          -1.285008    0.303612   -0.405527
-Cl          0.444445   -1.159774    0.503576
-                    6
- energy=  -595.64682363509269     
-C          -0.260082    0.465317   -0.381633
-F           0.414123    3.040166    1.412717
-H          -0.019845    1.332382    0.243257
-H           0.240698    0.451436   -1.331036
-H          -1.309431    0.250979   -0.459095
-Cl          0.470054   -1.059075    0.567428
-
-      
-     NEB Method
-     algorithm      =         3 (QN Fixed Point - Damped Verlet)
-     maxiter        =        10
-     nbeads         =        10
-     nhist          =        10
-     natoms         =         6
-     stepsize       = 0.100E+00
-     trust          = 0.100E+00
-     kbeads         = 0.100E+00
-     Gmax tolerance = 0.450E-03
-     Grms tolerance = 0.300E-03
-     Xmax tolerance = 0.180E-03
-     Xrms tolerance = 0.120E-03
-      
-
-     Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
-     ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb    2    -595.662927    -595.624269    -595.762647    -595.616112  0.10850  0.02890  0.00331  0.00064     47.8
-                                                                    
-
- it,converged=                    2 F
- neb: iteration #                    3
- neb: using fixed point
- neb: |<s|s>|,<g|s>=   5.4455340574276867E-002  0.17420790493305441     
- neb: taking fixed point step, running internal beads
- neb: running bead                     2
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.28049927    2.16483205   -0.06853509     2.000
-     2   -0.49481372    5.02196074    0.28329294     1.720
-     3    0.72472526    1.88650638    1.56405785     1.300
-     4    0.75680370    1.66321232   -1.74363074     1.300
-     5   -2.09684117    1.25475830   -0.06252577     1.300
-     6    0.51288172   -3.52301835    0.12492177     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   179 )     179
-    2 (     25,   372 )     372
-    3 (      9,   131 )     131
-    4 (     10,   140 )     140
-    5 (     14,   133 )     133
-    6 (     28,   509 )     509
- number of -cosmo- surface points =      104
- molecular surface =     91.074 angstrom**2
- molecular volume  =     56.271 angstrom**3
- G(cav/disp)       =      1.315 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at      47.9s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at      47.9s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 104
-rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 104
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.818D+04 #integrals = 1.669D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7482108846  2.45D-02  6.97D-03     47.1
-                 2     -595.7482551791  4.88D-04  1.71D-04     47.1
-                 3     -595.7482551425  4.03D-05  2.04D-05     47.2
-                 4     -595.7482550637  1.92D-06  8.53D-07     47.3
-                 5     -595.7482551198  5.22D-07  2.26D-07     47.4
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7482551198
- (electrostatic) solvation energy =       595.7482551198 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.748255119776
-      One-electron energy =  -1000.075115861830
-      Two-electron energy =    317.569697141355
- Nuclear repulsion energy =     80.253744630112
-             COSMO energy =      6.503418970586
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9735
-    2  -26.0864
-    3  -11.2224
-    4  -10.3625
-    5   -7.8253
-    6   -7.8253
-    7   -7.8253
-    8   -1.4931
-    9   -0.9509
-   10   -0.9300
-   11   -0.6484
-   12   -0.6319
-   13   -0.5804
-   14   -0.5131
-   15   -0.5122
-   16   -0.3636
-   17   -0.3634
-   18   -0.3602
-   19    0.2890
-   20    0.3189
-   21    0.3641
-   22    0.3774
-   23    0.7370
-   24    0.8641
-   25    0.8683
-   26    0.8726
-   27    0.9406
-   28    0.9540
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.493149D+00
-              MO Center= -2.5D-01,  2.5D+00,  1.4D-01, r^2= 4.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.781080  2 F  s                 10     -0.246449  2 F  s          
-    11      0.235233  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.508831D-01
-              MO Center=  1.0D-01, -5.8D-01,  3.8D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.418782  6 Cl s                 34      0.419647  6 Cl s          
-     6      0.371521  1 C  s                 26     -0.349712  6 Cl s          
-    15     -0.157749  2 F  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.300444D-01
-              MO Center=  4.4D-02, -1.2D-01,  3.3D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.450689  1 C  s                 34     -0.378945  6 Cl s          
-    30     -0.363157  6 Cl s                 26      0.306799  6 Cl s          
-    15     -0.192946  2 F  s                  2      0.164658  1 C  s          
-     1     -0.155419  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.483525D-01
-              MO Center= -1.7D-01,  1.7D+00,  7.4D-02, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.279142  2 F  pz                 5      0.264337  1 C  pz         
-    14      0.258115  2 F  pz                 9      0.221842  1 C  pz         
-    16      0.183739  2 F  px                19      0.176547  3 H  s          
-    12      0.169174  2 F  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.319159D-01
-              MO Center= -2.4D-01,  1.8D+00, -3.7D-02, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.324009  2 F  px                12      0.298723  2 F  px         
-     3      0.246607  1 C  px                 7      0.240908  1 C  px         
-    18     -0.192732  2 F  pz                14     -0.177656  2 F  pz         
-
- Vector   13  Occ=2.000000D+00  E=-5.803613D-01
-              MO Center= -2.2D-01,  2.2D+00,  1.1D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.462363  2 F  py                13      0.388114  2 F  py         
-     4     -0.244000  1 C  py                18      0.202103  2 F  pz         
-    14      0.174937  2 F  pz                 8     -0.170163  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-5.130990D-01
-              MO Center= -2.8D-01,  1.8D+00, -4.2D-02, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.433642  2 F  px                12      0.368471  2 F  px         
-     3     -0.253106  1 C  px                24      0.204331  5 H  s          
-    18     -0.192716  2 F  pz                23      0.190344  5 H  s          
-    22     -0.184394  4 H  s                 21     -0.171212  4 H  s          
-    14     -0.163562  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-5.122337D-01
-              MO Center= -1.2D-01,  2.0D+00,  1.7D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.424292  2 F  pz                14      0.361489  2 F  pz         
-     5     -0.251250  1 C  pz                16      0.210667  2 F  px         
-    19     -0.211710  3 H  s                 12      0.179228  2 F  px         
-    20     -0.174867  3 H  s                 17     -0.151174  2 F  py         
-
- Vector   16  Occ=2.000000D+00  E=-3.636059D-01
-              MO Center=  2.7D-01, -1.9D+00,  6.6D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.581097  6 Cl pz                33      0.550504  6 Cl pz         
-    29     -0.263460  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.633895D-01
-              MO Center=  2.7D-01, -1.9D+00,  6.6D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.578669  6 Cl px                31      0.548661  6 Cl px         
-    27     -0.262530  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.601959D-01
-              MO Center=  2.6D-01, -1.8D+00,  6.7D-02, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.575284  6 Cl py                32      0.551381  6 Cl py         
-    28     -0.263177  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 2.890307D-01
-              MO Center= -1.1D-01,  1.3D+00,  7.4D-02, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.939047  1 C  py                20      0.906797  3 H  s          
-     6     -0.816324  1 C  s                 15     -0.457906  2 F  s          
-    17      0.400515  2 F  py                24      0.391880  5 H  s          
-    22      0.375349  4 H  s                  4      0.337220  1 C  py         
-     7     -0.278570  1 C  px                 9     -0.256590  1 C  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.188967D-01
-              MO Center= -2.7D-01,  8.1D-01, -3.7D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.111457  1 C  s                 22     -1.230080  4 H  s          
-    24     -1.183427  5 H  s                 20     -0.483864  3 H  s          
-     9     -0.349473  1 C  pz                17      0.256479  2 F  py         
-    15     -0.215547  2 F  s                 30      0.186881  6 Cl s          
-     1     -0.173064  1 C  s                  7     -0.162844  1 C  px         
-
- Vector   21  Occ=0.000000D+00  E= 3.641045D-01
-              MO Center= -3.6D-01,  7.7D-01, -4.3D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.523076  5 H  s                 22      1.479537  4 H  s          
-     7     -1.203559  1 C  px                 9      0.689860  1 C  pz         
-     3     -0.274231  1 C  px                 8     -0.169207  1 C  py         
-     5      0.157516  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.774472D-01
-              MO Center=  2.7D-01,  9.8D-01,  6.3D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.007025  3 H  s                  9     -1.235559  1 C  pz         
-     7     -0.662629  1 C  px                22     -0.660201  4 H  s          
-     6     -0.653599  1 C  s                 24     -0.645171  5 H  s          
-     8     -0.402120  1 C  py                15      0.250879  2 F  s          
-     5     -0.239990  1 C  pz                17     -0.221432  2 F  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.369885D-01
-              MO Center=  2.5D-01, -1.7D+00,  5.9D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.741113  6 Cl s                 34     -1.598469  6 Cl s          
-    26     -0.417469  6 Cl s                  6     -0.376992  1 C  s          
-     4     -0.279863  1 C  py                 8      0.202195  1 C  py         
-    20      0.159532  3 H  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.640827D-01
-              MO Center=  1.6D-01, -1.3D+00,  1.6D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.074923  6 Cl pz                37     -0.990314  6 Cl pz         
-     9     -0.663865  1 C  pz                31      0.320749  6 Cl px         
-    29     -0.312694  6 Cl pz                35     -0.295599  6 Cl px         
-    19      0.281308  3 H  s                 20      0.240969  3 H  s          
-     7     -0.238362  1 C  px                 5      0.229414  1 C  pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.683083D-01
-              MO Center=  2.2D-01, -1.5D+00,  6.6D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.058878  6 Cl px                35     -0.980081  6 Cl px         
-     7     -0.534430  1 C  px                33     -0.362290  6 Cl pz         
-    37      0.334748  6 Cl pz                27     -0.307644  6 Cl px         
-    32      0.307936  6 Cl py                36     -0.278301  6 Cl py         
-    23     -0.221246  5 H  s                 21      0.209966  4 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 8.726206D-01
-              MO Center=  1.9D-01, -1.2D+00,  4.3D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.007409  6 Cl py                36     -0.893355  6 Cl py         
-     4     -0.474487  1 C  py                 8      0.413182  1 C  py         
-    31     -0.336960  6 Cl px                 6     -0.312031  1 C  s          
-    35      0.307004  6 Cl px                28     -0.295284  6 Cl py         
-    23      0.187997  5 H  s                 34      0.175344  6 Cl s          
-
- Vector   27  Occ=0.000000D+00  E= 9.405804D-01
-              MO Center= -1.5D-01,  6.4D-01, -1.6D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.165327  1 C  pz                 7      0.728527  1 C  px         
-     5     -0.595625  1 C  pz                19     -0.489786  3 H  s          
-    33      0.452348  6 Cl pz                37     -0.447529  6 Cl pz         
-     3     -0.386795  1 C  px                23      0.273476  5 H  s          
-    31      0.265543  6 Cl px                35     -0.263051  6 Cl px         
-
- Vector   28  Occ=0.000000D+00  E= 9.540196D-01
-              MO Center= -6.0D-02,  8.5D-01,  8.1D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.122568  1 C  px                 9     -0.719952  1 C  pz         
-     3     -0.610949  1 C  px                21     -0.473866  4 H  s          
-    23      0.451381  5 H  s                  5      0.389723  1 C  pz         
-    31      0.363834  6 Cl px                35     -0.365586  6 Cl px         
-    33     -0.242565  6 Cl pz                37      0.243176  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.06592331 y =   0.04396787 z =   0.12587299
-
- moments of inertia (a.u.)
- ------------------
-         983.795876786226         117.886636428470           0.819877212331
-         117.886636428470          26.599195521920          -9.448588699906
-           0.819877212331          -9.448588699906         997.260889832718
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.25   1.99  0.39  1.53  1.05  1.29
-    2 F    9     9.46   1.98  0.44  2.44  1.55  3.05
-    3 H    1     0.76   0.52  0.24
-    4 H    1     0.78   0.49  0.29
-    5 H    1     0.78   0.49  0.29
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.14
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.396416      0.000000      1.967358
-     1   0 1 0      2.154842      0.000000      3.099804
-     1   0 0 1     -0.267329      0.000000      4.019997
-
-     2   2 0 0    -20.370540      0.000000     12.642176
-     2   1 1 0      2.798037      0.000000    -56.730082
-     2   1 0 1      0.011828      0.000000     -0.112027
-     2   0 2 0    -42.010182      0.000000    473.997585
-     2   0 1 1     -0.097346      0.000000      4.404366
-     2   0 0 2    -20.027169      0.000000      6.506204
-
-
- Parallel integral file used       4 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.280499   2.164832  -0.068535    0.011157  -0.054737   0.006245
-   2 F      -0.494814   5.021961   0.283293    0.009266   0.040368   0.025454
-   3 H       0.724725   1.886506   1.564058   -0.022196   0.028904  -0.030199
-   4 H       0.756804   1.663212  -1.743631   -0.000018  -0.010485  -0.000203
-   5 H      -2.096841   1.254758  -0.062526    0.002410  -0.009595  -0.001480
-   6 Cl      0.512882  -3.523018   0.124922   -0.000619   0.005544   0.000183
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.36   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
-                 ----------------------------------------
- neb: finished bead                     2
- neb: final energy  -595.74825511977599     
- neb: running bead                     3
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.31289760    2.00968618   -0.15972977     2.000
-     2   -0.33333628    5.10583849    0.58308155     1.720
-     3    0.63734202    1.95875378    1.43871874     1.300
-     4    0.71847084    1.56240252   -1.84671252     1.300
-     5   -2.14989014    1.15713013   -0.16712847     1.300
-     6    0.56256768   -3.32555966    0.24935143     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   177 )     177
-    2 (     24,   386 )     386
-    3 (      8,   114 )     114
-    4 (     10,   141 )     141
-    5 (     14,   135 )     135
-    6 (     28,   502 )     502
- number of -cosmo- surface points =      102
- molecular surface =     90.688 angstrom**2
- molecular volume  =     56.037 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at      48.8s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at      48.8s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 104 long, buffer is 102
-rtdb_seq_get: "cosmo:qrawe" is 104 long, buffer is 102
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.892D+04 #integrals = 1.689D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7073810232  2.47D-02  5.37D-03     48.0
-                 2     -595.7074349161  5.75D-04  3.00D-04     48.0
-                 3     -595.7074357007  7.62D-05  4.28D-05     48.1
-                 4     -595.7074356190  1.02D-05  3.82D-06     48.2
-                 5     -595.7074355687  1.32D-06  6.51D-07     48.3
-                 6     -595.7074356211  2.70D-07  1.24D-07     48.3
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7074356211
- (electrostatic) solvation energy =       595.7074356211 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.707435621057
-      One-electron energy =  -1000.082013089706
-      Two-electron energy =    317.715255473243
- Nuclear repulsion energy =     80.140228217620
-             COSMO energy =      6.519093777786
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9760
-    2  -26.0511
-    3  -11.2295
-    4  -10.3649
-    5   -7.8277
-    6   -7.8276
-    7   -7.8276
-    8   -1.4421
-    9   -0.9607
-   10   -0.9318
-   11   -0.6473
-   12   -0.6106
-   13   -0.5295
-   14   -0.5112
-   15   -0.4966
-   16   -0.3656
-   17   -0.3653
-   18   -0.3606
-   19    0.2251
-   20    0.3113
-   21    0.3598
-   22    0.3807
-   23    0.7375
-   24    0.8553
-   25    0.8630
-   26    0.8927
-   27    0.9331
-   28    0.9483
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.442099D+00
-              MO Center= -1.7D-01,  2.6D+00,  2.9D-01, r^2= 4.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.792205  2 F  s                 10     -0.248982  2 F  s          
-    11      0.237710  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.606791D-01
-              MO Center=  6.0D-02, -2.1D-01,  4.2D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.425834  1 C  s                 30      0.370920  6 Cl s          
-    34      0.364599  6 Cl s                 26     -0.308170  6 Cl s          
-     2      0.162647  1 C  s                  1     -0.150896  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.318250D-01
-              MO Center=  1.1D-01, -4.9D-01,  6.6D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34     -0.432449  6 Cl s                 30     -0.411971  6 Cl s          
-     6      0.406292  1 C  s                 26      0.348564  6 Cl s          
-     2      0.151969  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.472792D-01
-              MO Center= -1.3D-01,  1.3D+00,  5.0D-02, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.310099  1 C  pz                 9      0.224978  1 C  pz         
-    19      0.219454  3 H  s                  3      0.174268  1 C  px         
-    17     -0.166524  2 F  py         
-
- Vector   12  Occ=2.000000D+00  E=-6.105872D-01
-              MO Center= -2.3D-01,  1.3D+00, -1.3D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.297884  1 C  px                 7      0.262494  1 C  px         
-    16      0.226250  2 F  px                12      0.207631  2 F  px         
-    21      0.192664  4 H  s                 23     -0.190139  5 H  s          
-     5     -0.177219  1 C  pz                 9     -0.156142  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-5.295368D-01
-              MO Center= -1.7D-01,  2.4D+00,  2.4D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.426845  2 F  pz                14      0.365760  2 F  pz         
-    17      0.270323  2 F  py                13      0.226151  2 F  py         
-    16      0.205950  2 F  px                12      0.177261  2 F  px         
-     4     -0.174208  1 C  py                 8     -0.172742  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-5.112430D-01
-              MO Center= -2.0D-01,  2.3D+00,  1.5D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.476390  2 F  px                12      0.407755  2 F  px         
-    18     -0.272366  2 F  pz                14     -0.233069  2 F  pz         
-     3     -0.177034  1 C  px                22     -0.159281  4 H  s          
-    24      0.159159  5 H  s          
-
- Vector   15  Occ=2.000000D+00  E=-4.965912D-01
-              MO Center= -1.2D-01,  2.1D+00,  2.7D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.404401  2 F  py                13      0.337614  2 F  py         
-    18     -0.266661  2 F  pz                14     -0.229403  2 F  pz         
-    16     -0.211083  2 F  px                 5      0.187495  1 C  pz         
-    12     -0.180182  2 F  px                19      0.174874  3 H  s          
-
- Vector   16  Occ=2.000000D+00  E=-3.656185D-01
-              MO Center=  3.0D-01, -1.7D+00,  1.3D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.559456  6 Cl pz                33      0.531363  6 Cl pz         
-    29     -0.254156  6 Cl pz                35      0.158299  6 Cl px         
-    31      0.150381  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.653267D-01
-              MO Center=  3.0D-01, -1.7D+00,  1.3D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.556680  6 Cl px                31      0.529185  6 Cl px         
-    27     -0.253058  6 Cl px                37     -0.156630  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.605849D-01
-              MO Center=  2.8D-01, -1.6D+00,  1.4D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.573451  6 Cl py                32      0.545628  6 Cl py         
-    28     -0.260665  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 2.251137D-01
-              MO Center= -1.9D-01,  1.4D+00, -4.7D-02, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.706724  1 C  py                17      0.424570  2 F  py         
-     4      0.389524  1 C  py                15     -0.363316  2 F  s          
-    20      0.338625  3 H  s                 13      0.261095  2 F  py         
-     9     -0.228219  1 C  pz                 7     -0.226245  1 C  px         
-
- Vector   20  Occ=0.000000D+00  E= 3.113359D-01
-              MO Center= -2.5D-01,  7.3D-01, -3.5D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.261394  1 C  s                 22     -1.276914  4 H  s          
-    24     -1.250956  5 H  s                 20     -0.795933  3 H  s          
-     8     -0.461384  1 C  py                 9     -0.225161  1 C  pz         
-     1     -0.158958  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.597723D-01
-              MO Center= -3.8D-01,  7.2D-01, -5.0D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.514491  5 H  s                 22      1.501025  4 H  s          
-     7     -1.192870  1 C  px                 9      0.710888  1 C  pz         
-     3     -0.269318  1 C  px                 8     -0.165491  1 C  py         
-     5      0.159766  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.806656D-01
-              MO Center=  2.7D-01,  9.8D-01,  6.5D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.268370  3 H  s                  9     -1.343118  1 C  pz         
-     6     -0.760573  1 C  s                  7     -0.757628  1 C  px         
-    24     -0.690202  5 H  s                 22     -0.655876  4 H  s          
-     8     -0.351266  1 C  py                 5     -0.225316  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.374547D-01
-              MO Center=  2.9D-01, -1.7D+00,  1.3D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.749635  6 Cl s                 34     -1.601797  6 Cl s          
-    26     -0.420334  6 Cl s                  6     -0.358884  1 C  s          
-     4     -0.241162  1 C  py                36      0.180515  6 Cl py         
-    32     -0.178176  6 Cl py                 8      0.170152  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.553132D-01
-              MO Center=  1.0D-01, -9.4D-01, -3.8D-03, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.964570  6 Cl pz                37     -0.879223  6 Cl pz         
-     9     -0.852830  1 C  pz                 7     -0.374172  1 C  px         
-    31      0.351831  6 Cl px                19      0.340953  3 H  s          
-    20      0.341714  3 H  s                 35     -0.321175  6 Cl px         
-     5      0.310438  1 C  pz                29     -0.281334  6 Cl pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.630072D-01
-              MO Center=  2.4D-01, -1.2D+00,  1.1D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.021749  6 Cl px                35     -0.938791  6 Cl px         
-     7     -0.616399  1 C  px                33     -0.428624  6 Cl pz         
-    37      0.393712  6 Cl pz                27     -0.297373  6 Cl px         
-    23     -0.272945  5 H  s                 21      0.238405  4 H  s          
-     3      0.230684  1 C  px                 9      0.203045  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.926501D-01
-              MO Center=  2.1D-01, -1.2D+00,  9.6D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.060117  6 Cl py                36     -0.950188  6 Cl py         
-     4     -0.386231  1 C  py                 6     -0.330226  1 C  s          
-    28     -0.309457  6 Cl py                 8      0.273993  1 C  py         
-    31     -0.272357  6 Cl px                35      0.249272  6 Cl px         
-    33     -0.195171  6 Cl pz                37      0.180811  6 Cl pz         
-
- Vector   27  Occ=0.000000D+00  E= 9.330866D-01
-              MO Center= -1.0D-01,  2.4D-01, -1.7D-01, r^2= 3.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.119798  1 C  pz                 7      0.710073  1 C  px         
-     5     -0.551397  1 C  pz                33      0.552372  6 Cl pz         
-    37     -0.549757  6 Cl pz                19     -0.418404  3 H  s          
-     3     -0.368588  1 C  px                31      0.315693  6 Cl px         
-    35     -0.314770  6 Cl px                23      0.272645  5 H  s          
-
- Vector   28  Occ=0.000000D+00  E= 9.482524D-01
-              MO Center= -5.2D-02,  6.2D-01,  5.2D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.061994  1 C  px                 9     -0.697893  1 C  pz         
-     3     -0.587194  1 C  px                21     -0.456739  4 H  s          
-    35     -0.455430  6 Cl px                31      0.447794  6 Cl px         
-    23      0.428683  5 H  s                  5      0.382086  1 C  pz         
-    37      0.306391  6 Cl pz                33     -0.302392  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.12732765 y =   0.13832139 z =   0.25076950
-
- moments of inertia (a.u.)
- ------------------
-         946.987860176929         106.634761233341           0.441302453161
-         106.634761233341          28.974504347333         -21.055405220010
-           0.441302453161         -21.055405220010         955.657700729712
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.30   1.99  0.40  1.50  1.07  1.34
-    2 F    9     9.48   1.98  0.44  2.43  1.55  3.08
-    3 H    1     0.73   0.53  0.20
-    4 H    1     0.76   0.48  0.28
-    5 H    1     0.76   0.48  0.27
-    6 Cl  17    17.97   2.00  1.96  5.91  1.04  2.94  1.00  3.13
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.522766      0.000000      3.892161
-     1   0 1 0      1.640656      0.000000      6.154436
-     1   0 0 1     -0.599909      0.000000      7.953207
-
-     2   2 0 0    -20.221805      0.000000     12.512081
-     2   1 1 0      2.657524      0.000000    -51.011863
-     2   1 0 1     -0.027743      0.000000      0.884779
-     2   0 2 0    -42.436965      0.000000    454.484979
-     2   0 1 1     -0.504901      0.000000     10.510477
-     2   0 0 2    -20.034278      0.000000      9.778123
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.312898   2.009686  -0.159730    0.024321  -0.067914   0.026605
-   2 F      -0.333336   5.105838   0.583082    0.017185   0.050753   0.041866
-   3 H       0.637342   1.958754   1.438719   -0.044165   0.041230  -0.065538
-   4 H       0.718471   1.562403  -1.846713   -0.001637  -0.016976   0.000440
-   5 H      -2.149890   1.157130  -0.167128    0.005296  -0.015464  -0.003641
-   6 Cl      0.562568  -3.325560   0.249351   -0.001000   0.008370   0.000268
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
-                 ----------------------------------------
- neb: finished bead                     3
- neb: final energy  -595.70743562105656     
- neb: running bead                     4
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.34115599    1.83313579   -0.24886125     2.000
-     2   -0.17600238    5.20160207    0.87870939     1.720
-     3    0.54850319    2.04478589    1.31371734     1.300
-     4    0.68257674    1.46393402   -1.94553621     1.300
-     5   -2.20075946    1.06180033   -0.26704026     1.300
-     6    0.60909441   -3.13700666    0.36659193     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   176 )     176
-    2 (     24,   408 )     408
-    3 (      8,    88 )      88
-    4 (     11,   144 )     144
-    5 (     14,   137 )     137
-    6 (     28,   487 )     487
- number of -cosmo- surface points =      103
- molecular surface =     89.953 angstrom**2
- molecular volume  =     55.569 angstrom**3
- G(cav/disp)       =      1.310 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at      49.8s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at      49.8s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.914D+04 #integrals = 1.721D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6591894160  1.78D-02  4.95D-03     48.9
-                 2     -595.6592189841  3.90D-04  2.17D-04     49.0
-                 3     -595.6592192690  6.31D-05  3.09D-05     49.1
-                 4     -595.6592193391  9.62D-06  3.92D-06     49.1
-                 5     -595.6592192035  1.60D-06  1.01D-06     49.2
-                 6     -595.6592193377  6.99D-07  3.36D-07     49.3
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6592193377
- (electrostatic) solvation energy =       595.6592193377 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.659219337703
-      One-electron energy =   -999.972373725674
-      Two-electron energy =    317.810862927892
- Nuclear repulsion energy =     80.006182010655
-             COSMO energy =      6.496109449424
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9828
-    2  -25.9947
-    3  -11.2406
-    4  -10.3718
-    5   -7.8348
-    6   -7.8344
-    7   -7.8344
-    8   -1.3858
-    9   -0.9750
-   10   -0.9347
-   11   -0.6565
-   12   -0.6099
-   13   -0.4817
-   14   -0.4812
-   15   -0.4551
-   16   -0.3708
-   17   -0.3704
-   18   -0.3607
-   19    0.1610
-   20    0.3089
-   21    0.3546
-   22    0.3906
-   23    0.7394
-   24    0.8429
-   25    0.8538
-   26    0.9139
-   27    0.9324
-   28    0.9399
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.385840D+00
-              MO Center= -9.3D-02,  2.7D+00,  4.5D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.803542  2 F  s                 10     -0.250718  2 F  s          
-    11      0.237390  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.750017D-01
-              MO Center=  4.5D-02, -1.3D-01,  3.0D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.440388  1 C  s                 30      0.357377  6 Cl s          
-    34      0.340934  6 Cl s                 26     -0.294631  6 Cl s          
-     2      0.174691  1 C  s                  1     -0.158473  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.346734D-01
-              MO Center=  1.3D-01, -5.7D-01,  8.8D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.450297  6 Cl s                 30      0.425339  6 Cl s          
-     6     -0.392377  1 C  s                 26     -0.360444  6 Cl s          
-     2     -0.153972  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.565060D-01
-              MO Center= -1.3D-01,  1.1D+00,  5.0D-03, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.339766  1 C  pz                19      0.246322  3 H  s          
-     9      0.234544  1 C  pz                 3      0.190520  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.099059D-01
-              MO Center= -2.6D-01,  9.2D-01, -2.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.338779  1 C  px                 7      0.263583  1 C  px         
-    21      0.225009  4 H  s                 23     -0.221591  5 H  s          
-     5     -0.202069  1 C  pz                22      0.159911  4 H  s          
-     9     -0.157084  1 C  pz                24     -0.156912  5 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.817258D-01
-              MO Center= -1.1D-01,  2.6D+00,  4.2D-01, r^2= 7.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.540030  2 F  px                12      0.457063  2 F  px         
-    18     -0.273709  2 F  pz                14     -0.231590  2 F  pz         
-
- Vector   14  Occ=2.000000D+00  E=-4.811909D-01
-              MO Center= -9.2D-02,  2.6D+00,  4.2D-01, r^2= 8.6D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.527660  2 F  pz                14      0.447224  2 F  pz         
-    16      0.270670  2 F  px                12      0.229498  2 F  px         
-     6     -0.166360  1 C  s          
-
- Vector   15  Occ=2.000000D+00  E=-4.550896D-01
-              MO Center= -5.5D-02,  1.9D+00,  3.3D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.498040  2 F  py                13      0.414454  2 F  py         
-     8     -0.202683  1 C  py                32      0.162615  6 Cl py         
-
- Vector   16  Occ=2.000000D+00  E=-3.708381D-01
-              MO Center=  3.2D-01, -1.6D+00,  1.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.536656  6 Cl pz                33      0.513868  6 Cl pz         
-    29     -0.245348  6 Cl pz                35      0.216563  6 Cl px         
-    31      0.207241  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.703738D-01
-              MO Center=  3.2D-01, -1.6D+00,  1.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.532454  6 Cl px                31      0.510589  6 Cl px         
-    27     -0.243684  6 Cl px                37     -0.217754  6 Cl pz         
-    33     -0.208785  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.606957D-01
-              MO Center=  2.8D-01, -1.1D+00,  2.3D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.554953  6 Cl py                32      0.519991  6 Cl py         
-    28     -0.248803  6 Cl py                17     -0.209759  2 F  py         
-    13     -0.166968  2 F  py         
-
- Vector   19  Occ=0.000000D+00  E= 1.610017D-01
-              MO Center= -1.8D-01,  1.3D+00, -6.7D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.648597  1 C  py                 4      0.416975  1 C  py         
-    17      0.340838  2 F  py                15     -0.236858  2 F  s          
-    13      0.224945  2 F  py                 7     -0.177831  1 C  px         
-     6      0.173812  1 C  s                 18      0.168796  2 F  pz         
-    36      0.164169  6 Cl py                 9     -0.157883  1 C  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.089073D-01
-              MO Center= -3.2D-01,  6.7D-01, -4.9D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.206984  1 C  s                 22     -1.326351  4 H  s          
-    24     -1.296960  5 H  s                 20     -0.605820  3 H  s          
-     8     -0.422315  1 C  py                 9     -0.335461  1 C  pz         
-     1     -0.152757  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.546274D-01
-              MO Center= -4.0D-01,  6.7D-01, -5.6D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.532127  5 H  s                 22      1.517733  4 H  s          
-     7     -1.203169  1 C  px                 9      0.719048  1 C  pz         
-     3     -0.266385  1 C  px                 8     -0.166179  1 C  py         
-     5      0.158017  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.905806D-01
-              MO Center=  2.9D-01,  1.0D+00,  7.0D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.497601  3 H  s                  9     -1.389302  1 C  pz         
-     6     -0.989743  1 C  s                  7     -0.787862  1 C  px         
-    24     -0.629102  5 H  s                 22     -0.579660  4 H  s          
-     8     -0.367264  1 C  py                 5     -0.205170  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.394244D-01
-              MO Center=  3.5D-01, -1.7D+00,  2.2D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.752689  6 Cl s                 34     -1.606311  6 Cl s          
-    26     -0.420191  6 Cl s                  6     -0.342498  1 C  s          
-    32     -0.243306  6 Cl py                36      0.237443  6 Cl py         
-     4     -0.188539  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.428847D-01
-              MO Center=  7.0D-02, -7.2D-01, -1.9D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.949889  1 C  pz                33     -0.885769  6 Cl pz         
-    37      0.793993  6 Cl pz                 7      0.436479  1 C  px         
-    20     -0.386371  3 H  s                 19     -0.373346  3 H  s          
-     5     -0.355308  1 C  pz                31     -0.347967  6 Cl px         
-    35      0.312589  6 Cl px                32     -0.262399  6 Cl py         
-
- Vector   25  Occ=0.000000D+00  E= 8.537758D-01
-              MO Center=  2.3D-01, -9.6D-01,  1.4D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.962421  6 Cl px                35     -0.874061  6 Cl px         
-     7     -0.692676  1 C  px                33     -0.441458  6 Cl pz         
-    37      0.401222  6 Cl pz                23     -0.299440  5 H  s          
-     3      0.284108  1 C  px                27     -0.280757  6 Cl px         
-    21      0.272395  4 H  s                  9      0.266486  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 9.139435D-01
-              MO Center=  2.2D-01, -1.1D+00,  1.4D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.976152  6 Cl py                36     -0.902398  6 Cl py         
-    33     -0.414699  6 Cl pz                37      0.401629  6 Cl pz         
-    31     -0.381331  6 Cl px                35      0.364639  6 Cl px         
-     9     -0.338684  1 C  pz                 6     -0.313988  1 C  s          
-    28     -0.282694  6 Cl py                19      0.275178  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.323965D-01
-              MO Center= -3.8D-02, -1.1D-01, -1.5D-01, r^2= 3.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.001434  1 C  pz                 7      0.725134  1 C  px         
-    32      0.569477  6 Cl py                36     -0.571841  6 Cl py         
-    37     -0.504185  6 Cl pz                33      0.495422  6 Cl pz         
-     5     -0.473856  1 C  pz                 3     -0.364366  1 C  px         
-    23      0.328281  5 H  s                 19     -0.313662  3 H  s          
-
- Vector   28  Occ=0.000000D+00  E= 9.398712D-01
-              MO Center= -3.5D-02,  3.6D-01,  5.3D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.986717  1 C  px                 9     -0.737104  1 C  pz         
-     3     -0.544350  1 C  px                35     -0.531747  6 Cl px         
-    31      0.514473  6 Cl px                21     -0.444282  4 H  s          
-     5      0.397146  1 C  pz                37      0.393416  6 Cl pz         
-    23      0.383085  5 H  s                 33     -0.382880  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.18675595 y =   0.22798014 z =   0.37137084
-
- moments of inertia (a.u.)
- ------------------
-         918.626881245858          94.868725674285          -1.084009158856
-          94.868725674285          34.429110553977         -34.857333536217
-          -1.084009158856         -34.857333536217         920.610224813425
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.33   1.99  0.42  1.47  1.09  1.36
-    2 F    9     9.55   1.98  0.44  2.44  1.56  3.14
-    3 H    1     0.70   0.53  0.17
-    4 H    1     0.74   0.48  0.26
-    5 H    1     0.73   0.48  0.25
-    6 Cl  17    17.94   2.00  1.96  5.91  1.05  2.94  0.99  3.10
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.659209      0.000000      5.753968
-     1   0 1 0      0.899880      0.000000      9.054640
-     1   0 0 1     -1.002010      0.000000     11.748421
-
-     2   2 0 0    -20.023019      0.000000     12.894157
-     2   1 1 0      2.355803      0.000000    -44.690173
-     2   1 0 1     -0.114806      0.000000      2.893715
-     2   0 2 0    -43.881401      0.000000    438.417753
-     2   0 1 1     -1.438422      0.000000     18.403658
-     2   0 0 2    -20.185345      0.000000     15.187662
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.341156   1.833136  -0.248861    0.035135  -0.034857   0.054450
-   2 F      -0.176002   5.201602   0.878709    0.018659   0.036958   0.040836
-   3 H       0.548503   2.044786   1.313717   -0.058699   0.025490  -0.094894
-   4 H       0.682577   1.463934  -1.945536   -0.003448  -0.019222   0.003404
-   5 H      -2.200759   1.061800  -0.267040    0.009521  -0.017176  -0.004106
-   6 Cl      0.609094  -3.137007   0.366592   -0.001168   0.008807   0.000310
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
-                 ----------------------------------------
- neb: finished bead                     4
- neb: final energy  -595.65921933770278     
- neb: running bead                     5
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.36551665    1.64703157   -0.33293415     2.000
-     2   -0.01998001    5.29863324    1.17192886     1.720
-     3    0.45646920    2.13933357    1.18493244     1.300
-     4    0.64717691    1.36695373   -2.04111226     1.300
-     5   -2.24928101    0.96814047   -0.36456675     1.300
-     6    0.65338807   -2.95184115    0.47933283     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   184 )     184
-    2 (     25,   424 )     424
-    3 (      8,    65 )      65
-    4 (     11,   146 )     146
-    5 (     14,   141 )     141
-    6 (     28,   483 )     483
- number of -cosmo- surface points =      107
- molecular surface =     90.616 angstrom**2
- molecular volume  =     56.051 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at      50.7s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at      50.7s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.902D+04 #integrals = 1.751D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6267436159  2.14D-02  5.89D-03     49.9
-                 2     -595.6267802328  4.75D-04  3.26D-04     49.9
-                 3     -595.6267803832  7.68D-05  5.39D-05     50.0
-                 4     -595.6267803627  1.12D-05  5.15D-06     50.1
-                 5     -595.6267803334  9.87D-07  6.01D-07     50.2
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6267803334
- (electrostatic) solvation energy =       595.6267803334 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.626780333407
-      One-electron energy =  -1000.247753292083
-      Two-electron energy =    318.070652830003
- Nuclear repulsion energy =     80.082292078250
-             COSMO energy =      6.468028050423
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9993
-    2  -25.9185
-    3  -11.2497
-    4  -10.3884
-    5   -7.8515
-    6   -7.8506
-    7   -7.8506
-    8   -1.3250
-    9   -0.9946
-   10   -0.9398
-   11   -0.6653
-   12   -0.6210
-   13   -0.4286
-   14   -0.4276
-   15   -0.4206
-   16   -0.3827
-   17   -0.3821
-   18   -0.3573
-   19    0.1194
-   20    0.3049
-   21    0.3495
-   22    0.4135
-   23    0.7383
-   24    0.8291
-   25    0.8407
-   26    0.9235
-   27    0.9321
-   28    0.9333
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.324987D+00
-              MO Center= -1.1D-02,  2.8D+00,  6.1D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.813441  2 F  s                 10     -0.251497  2 F  s          
-    11      0.233918  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.945631D-01
-              MO Center=  6.8D-02, -2.8D-01,  3.9D-02, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.424366  1 C  s                 30      0.385582  6 Cl s          
-    34      0.356348  6 Cl s                 26     -0.315362  6 Cl s          
-     2      0.168202  1 C  s                  1     -0.151955  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.397689D-01
-              MO Center=  1.0D-01, -4.0D-01,  7.3D-02, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34     -0.433393  6 Cl s                  6      0.424382  1 C  s          
-    30     -0.405328  6 Cl s                 26      0.343495  6 Cl s          
-     2      0.170683  1 C  s                  1     -0.150759  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.653205D-01
-              MO Center= -1.4D-01,  9.9D-01, -3.6D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.351750  1 C  pz                19      0.256310  3 H  s          
-     9      0.246625  1 C  pz                 3      0.194398  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.210017D-01
-              MO Center= -2.8D-01,  7.7D-01, -3.7D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.351102  1 C  px                 7      0.258198  1 C  px         
-    21      0.233458  4 H  s                 23     -0.229406  5 H  s          
-     5     -0.209697  1 C  pz                22      0.163836  4 H  s          
-    24     -0.159779  5 H  s                  9     -0.154125  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.286022D-01
-              MO Center= -1.4D-02,  2.8D+00,  6.1D-01, r^2= 5.5D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.529925  2 F  px                12      0.436424  2 F  px         
-    18     -0.328759  2 F  pz                14     -0.270686  2 F  pz         
-
- Vector   14  Occ=2.000000D+00  E=-4.276052D-01
-              MO Center=  4.0D-02,  1.8D+00,  4.8D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.440097  2 F  pz                14      0.363138  2 F  pz         
-    16      0.266396  2 F  px                32      0.230960  6 Cl py         
-    12      0.220174  2 F  px                36      0.203972  6 Cl py         
-     8     -0.202920  1 C  py                 6     -0.167506  1 C  s          
-    20      0.158821  3 H  s          
-
- Vector   15  Occ=2.000000D+00  E=-4.206391D-01
-              MO Center=  4.9D-02,  1.7D+00,  4.6D-01, r^2= 3.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.437301  2 F  py                13      0.362768  2 F  py         
-    32      0.249814  6 Cl py                36      0.244751  6 Cl py         
-    18     -0.203878  2 F  pz                16     -0.190074  2 F  px         
-    14     -0.169192  2 F  pz                12     -0.157708  2 F  px         
-
- Vector   16  Occ=2.000000D+00  E=-3.827004D-01
-              MO Center=  3.4D-01, -1.5D+00,  2.6D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.521413  6 Cl pz                33      0.509616  6 Cl pz         
-    29     -0.242230  6 Cl pz                35      0.229235  6 Cl px         
-    31      0.223707  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.821236D-01
-              MO Center=  3.4D-01, -1.5D+00,  2.5D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.518287  6 Cl px                31      0.507689  6 Cl px         
-    27     -0.241159  6 Cl px                37     -0.234939  6 Cl pz         
-    33     -0.230107  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.572888D-01
-              MO Center=  1.9D-01,  3.1D-01,  4.1D-01, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.457047  6 Cl py                32      0.414908  6 Cl py         
-    17     -0.377310  2 F  py                13     -0.302750  2 F  py         
-    28     -0.198858  6 Cl py                18     -0.171945  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.194399D-01
-              MO Center= -1.6D-01,  9.6D-01, -9.7D-02, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.666495  1 C  py                 4      0.426658  1 C  py         
-    36      0.252859  6 Cl py                17      0.233131  2 F  py         
-    32      0.173629  6 Cl py                 7     -0.169933  1 C  px         
-    13      0.159187  2 F  py                18      0.156937  2 F  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.048917D-01
-              MO Center= -3.8D-01,  6.0D-01, -6.2D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.143876  1 C  s                 22     -1.378704  4 H  s          
-    24     -1.334419  5 H  s                  9     -0.463487  1 C  pz         
-    20     -0.392065  3 H  s                  8     -0.345721  1 C  py         
-     7     -0.195475  1 C  px                 1     -0.150377  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.495257D-01
-              MO Center= -4.4D-01,  6.1D-01, -6.2D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.560381  5 H  s                 22      1.525295  4 H  s          
-     7     -1.225001  1 C  px                 9      0.716150  1 C  pz         
-     3     -0.264405  1 C  px                 8     -0.168962  1 C  py         
-     5      0.154249  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 4.134824D-01
-              MO Center=  2.9D-01,  1.1D+00,  7.2D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.657343  3 H  s                  9     -1.392069  1 C  pz         
-     6     -1.210058  1 C  s                  7     -0.766029  1 C  px         
-    24     -0.544303  5 H  s                 22     -0.501744  4 H  s          
-     8     -0.486375  1 C  py                 5     -0.188556  1 C  pz         
-    15     -0.171798  2 F  s          
-
- Vector   23  Occ=0.000000D+00  E= 7.382985D-01
-              MO Center=  4.0D-01, -1.7D+00,  3.1D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.744453  6 Cl s                 34     -1.608707  6 Cl s          
-    26     -0.415415  6 Cl s                  6     -0.314450  1 C  s          
-    32     -0.303276  6 Cl py                36      0.281961  6 Cl py         
-
- Vector   24  Occ=0.000000D+00  E= 8.290520D-01
-              MO Center=  9.2D-02, -7.1D-01,  2.1D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.912786  1 C  pz                33     -0.865310  6 Cl pz         
-    37      0.763141  6 Cl pz                 7      0.409758  1 C  px         
-    19     -0.374499  3 H  s                 20     -0.366636  3 H  s          
-     5     -0.352404  1 C  pz                31     -0.344212  6 Cl px         
-    32     -0.325039  6 Cl py                35      0.303398  6 Cl px         
-
- Vector   25  Occ=0.000000D+00  E= 8.407339D-01
-              MO Center=  2.3D-01, -8.3D-01,  1.7D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.936536  6 Cl px                35     -0.840404  6 Cl px         
-     7     -0.709749  1 C  px                33     -0.438853  6 Cl pz         
-    37      0.394895  6 Cl pz                 3      0.306984  1 C  px         
-    23     -0.303394  5 H  s                  9      0.294299  1 C  pz         
-    21      0.282777  4 H  s                 27     -0.273598  6 Cl px         
-
- Vector   26  Occ=0.000000D+00  E= 9.235158D-01
-              MO Center=  2.3D-01, -9.2D-01,  1.4D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.851172  6 Cl py                36     -0.844418  6 Cl py         
-    37      0.532610  6 Cl pz                33     -0.522577  6 Cl pz         
-    35      0.478299  6 Cl px                31     -0.470381  6 Cl px         
-     9     -0.466986  1 C  pz                19      0.360337  3 H  s          
-     8     -0.338224  1 C  py                 7     -0.323619  1 C  px         
-
- Vector   27  Occ=0.000000D+00  E= 9.321002D-01
-              MO Center=  3.7D-02,  4.4D-02, -5.6D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.200846  1 C  px                 3     -0.620932  1 C  px         
-    36     -0.587145  6 Cl py                32      0.555028  6 Cl py         
-    35     -0.553964  6 Cl px                23      0.519174  5 H  s          
-    31      0.519764  6 Cl px                34     -0.212736  6 Cl s          
-    30      0.196083  6 Cl s                 24      0.169472  5 H  s          
-
- Vector   28  Occ=0.000000D+00  E= 9.332845D-01
-              MO Center= -9.6D-02, -2.1D-02, -2.4D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.224216  1 C  pz                 5     -0.603283  1 C  pz         
-    37     -0.601288  6 Cl pz                33      0.569017  6 Cl pz         
-    36     -0.507409  6 Cl py                21      0.493088  4 H  s          
-    32      0.466737  6 Cl py                35      0.252221  6 Cl px         
-    34     -0.240098  6 Cl s                 31     -0.233680  6 Cl px         
-
-
- center of mass
- --------------
- x =   0.24536402 y =   0.31477974 z =   0.48993517
-
- moments of inertia (a.u.)
- ------------------
-         895.887905098707          82.327288480433          -3.714076764599
-          82.327288480433          42.761817888701         -50.661988117200
-          -3.714076764599         -50.661988117200         889.360195212732
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.35   1.99  0.44  1.46  1.11  1.35
-    2 F    9     9.68   1.98  0.43  2.45  1.57  3.24
-    3 H    1     0.67   0.52  0.15
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.71   0.48  0.23
-    6 Cl  17    17.87   2.00  1.96  5.91  1.06  2.94  0.98  3.03
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.801874      0.000000      7.589042
-     1   0 1 0     -0.186659      0.000000     11.863017
-     1   0 0 1     -1.489797      0.000000     15.477666
-
-     2   2 0 0    -19.781642      0.000000     13.749246
-     2   1 1 0      1.704311      0.000000    -37.669187
-     2   1 0 1     -0.256584      0.000000      5.883595
-     2   0 2 0    -46.226810      0.000000    424.465738
-     2   0 1 1     -3.186689      0.000000     27.934836
-     2   0 0 2    -20.587974      0.000000     22.634859
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.365517   1.647032  -0.332934    0.036851   0.028371   0.072322
-   2 F      -0.019980   5.298633   1.171929    0.012520   0.015760   0.025784
-   3 H       0.456469   2.139334   1.184932   -0.058343  -0.013251  -0.103951
-   4 H       0.647177   1.366954  -2.041112   -0.003939  -0.018067   0.007323
-   5 H      -2.249281   0.968140  -0.364567    0.013296  -0.015939  -0.002253
-   6 Cl      0.653388  -2.951841   0.479333   -0.000385   0.003126   0.000775
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     5
- neb: final energy  -595.62678033340740     
- neb: running bead                     6
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.38772305    1.46907376   -0.41130658     2.000
-     2    0.13776261    5.38909349    1.46690059     1.720
-     3    0.35965431    2.23294509    1.04792048     1.300
-     4    0.61054300    1.26778918   -2.13589833     1.300
-     5   -2.29544506    0.87287252   -0.46271061     1.300
-     6    0.69746471   -2.76352261    0.59267540     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   191 )     191
-    2 (     26,   446 )     446
-    3 (      7,    39 )      39
-    4 (     11,   147 )     147
-    5 (     14,   141 )     141
-    6 (     28,   475 )     475
- number of -cosmo- surface points =      107
- molecular surface =     90.954 angstrom**2
- molecular volume  =     56.340 angstrom**3
- G(cav/disp)       =      1.315 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at      51.7s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at      51.7s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.892D+04 #integrals = 1.767D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6193881942  2.82D-02  8.95D-03     50.8
-                 2     -595.6194609546  1.23D-03  8.20D-04     50.9
-                 3     -595.6194616953  2.22D-04  1.33D-04     51.0
-                 4     -595.6194623100  4.24D-05  2.51D-05     51.0
-                 5     -595.6194624376  5.43D-06  2.76D-06     51.1
-                 6     -595.6194623171  1.67D-06  7.52D-07     51.2
-                 7     -595.6194623444  2.39D-07  1.31D-07     51.3
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6194623444
- (electrostatic) solvation energy =       595.6194623444 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.619462344412
-      One-electron energy =  -1000.900212918109
-      Two-electron energy =    318.454992422254
- Nuclear repulsion energy =     80.404434853994
-             COSMO energy =      6.421323297449
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0230
-    2  -25.8519
-    3  -11.2468
-    4  -10.4123
-    5   -7.8756
-    6   -7.8742
-    7   -7.8742
-    8   -1.2741
-    9   -1.0161
-   10   -0.9413
-   11   -0.6616
-   12   -0.6242
-   13   -0.4217
-   14   -0.3999
-   15   -0.3987
-   16   -0.3795
-   17   -0.3748
-   18   -0.3453
-   19    0.1065
-   20    0.3032
-   21    0.3470
-   22    0.4492
-   23    0.7347
-   24    0.8175
-   25    0.8287
-   26    0.9142
-   27    0.9301
-   28    0.9344
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.274070D+00
-              MO Center=  7.2D-02,  2.8D+00,  7.7D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.820168  2 F  s                 10     -0.251915  2 F  s          
-    11      0.230488  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.016111D+00
-              MO Center=  1.3D-01, -5.4D-01,  9.5D-02, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.437177  6 Cl s                 34      0.393284  6 Cl s          
-     6      0.384499  1 C  s                 26     -0.355140  6 Cl s          
-
- Vector   10  Occ=2.000000D+00  E=-9.412951D-01
-              MO Center=  3.4D-02, -1.1D-01,  1.0D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.487184  1 C  s                 34     -0.390065  6 Cl s          
-    30     -0.359578  6 Cl s                 26      0.304020  6 Cl s          
-     2      0.189681  1 C  s                  1     -0.169420  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.616131D-01
-              MO Center= -1.5D-01,  9.0D-01, -7.5D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.347515  1 C  pz                19      0.257239  3 H  s          
-     9      0.253927  1 C  pz                 3      0.188613  1 C  px         
-     4      0.158216  1 C  py         
-
- Vector   12  Occ=2.000000D+00  E=-6.242092D-01
-              MO Center= -2.9D-01,  6.7D-01, -4.2D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.350867  1 C  px                 7      0.257285  1 C  px         
-    21      0.234195  4 H  s                 23     -0.228872  5 H  s          
-     5     -0.210868  1 C  pz                22      0.162815  4 H  s          
-    24     -0.159181  5 H  s                  9     -0.155134  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.216971D-01
-              MO Center=  2.4D-01, -5.1D-01,  2.9D-01, r^2= 3.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.459901  6 Cl py                36      0.437496  6 Cl py         
-    28     -0.218951  6 Cl py                 8     -0.176176  1 C  py         
-    17      0.173603  2 F  py         
-
- Vector   14  Occ=2.000000D+00  E=-3.998557D-01
-              MO Center=  3.6D-01, -1.4D+00,  3.2D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.491287  6 Cl pz                37      0.486558  6 Cl pz         
-    31      0.262945  6 Cl px                35      0.260501  6 Cl px         
-    29     -0.231954  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-3.987088D-01
-              MO Center=  3.6D-01, -1.4D+00,  3.1D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.494337  6 Cl px                35      0.489286  6 Cl px         
-    33     -0.276333  6 Cl pz                37     -0.273496  6 Cl pz         
-    27     -0.233215  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.794609D-01
-              MO Center=  7.2D-02,  2.8D+00,  7.7D-01, r^2= 5.7D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.547744  2 F  px                12      0.440086  2 F  px         
-    18     -0.315840  2 F  pz                14     -0.253787  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.748414D-01
-              MO Center=  7.9D-02,  2.7D+00,  7.6D-01, r^2= 9.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.464558  2 F  pz                14      0.371718  2 F  pz         
-    16      0.306298  2 F  px                17     -0.268929  2 F  py         
-    20      0.259456  3 H  s                 12      0.246588  2 F  px         
-    13     -0.225594  2 F  py                 6     -0.207731  1 C  s          
-
- Vector   18  Occ=2.000000D+00  E=-3.452949D-01
-              MO Center=  1.2D-01,  2.0D+00,  6.6D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.502217  2 F  py                13      0.404034  2 F  py         
-    36     -0.276388  6 Cl py                18      0.247694  2 F  pz         
-    32     -0.239126  6 Cl py                14      0.195564  2 F  pz         
-     6      0.184582  1 C  s          
-
- Vector   19  Occ=0.000000D+00  E= 1.065133D-01
-              MO Center= -1.3D-01,  6.0D-01, -1.2D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.711461  1 C  py                 4      0.410281  1 C  py         
-    36      0.360522  6 Cl py                32      0.218678  6 Cl py         
-     7     -0.186989  1 C  px                 9     -0.162622  1 C  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.031952D-01
-              MO Center= -4.4D-01,  5.4D-01, -6.9D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.099937  1 C  s                 22     -1.382864  4 H  s          
-    24     -1.375455  5 H  s                  9     -0.543402  1 C  pz         
-     8     -0.277618  1 C  py                 7     -0.270130  1 C  px         
-    20     -0.261128  3 H  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.469774D-01
-              MO Center= -4.5D-01,  5.6D-01, -6.8D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.555550  5 H  s                 22      1.546274  4 H  s          
-     7     -1.241315  1 C  px                 9      0.720727  1 C  pz         
-     3     -0.259451  1 C  px                 8     -0.166513  1 C  py         
-     5      0.151038  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 4.492343D-01
-              MO Center=  2.6D-01,  1.2D+00,  6.7D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.740207  3 H  s                  9     -1.365285  1 C  pz         
-     6     -1.345453  1 C  s                  7     -0.714543  1 C  px         
-     8     -0.677815  1 C  py                24     -0.481949  5 H  s          
-    22     -0.449892  4 H  s                 15     -0.282762  2 F  s          
-    17      0.250724  2 F  py                 5     -0.179295  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.347332D-01
-              MO Center=  4.5D-01, -1.7D+00,  4.0D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.729975  6 Cl s                 34     -1.615862  6 Cl s          
-    26     -0.407203  6 Cl s                 32     -0.357314  6 Cl py         
-    36      0.311559  6 Cl py                 6     -0.287286  1 C  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.175050D-01
-              MO Center=  1.5D-01, -7.7D-01,  1.1D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.865803  6 Cl pz                 9     -0.772282  1 C  pz         
-    37     -0.755278  6 Cl pz                32      0.410285  6 Cl py         
-    36     -0.376568  6 Cl py                 8     -0.371044  1 C  py         
-    19      0.359570  3 H  s                 31      0.352052  6 Cl px         
-     7     -0.337473  1 C  px                 5      0.314061  1 C  pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.286958D-01
-              MO Center=  2.6D-01, -8.6D-01,  2.1D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.948552  6 Cl px                35     -0.848164  6 Cl px         
-     7     -0.631445  1 C  px                33     -0.462209  6 Cl pz         
-    37      0.415617  6 Cl pz                 3      0.287249  1 C  px         
-     9      0.284868  1 C  pz                23     -0.281224  5 H  s          
-    27     -0.276730  6 Cl px                21      0.269113  4 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 9.141918D-01
-              MO Center=  1.8D-01, -8.1D-01,  1.2D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.082621  6 Cl py                32     -0.946933  6 Cl py         
-    34      0.665815  6 Cl s                  8      0.617062  1 C  py         
-    30     -0.561502  6 Cl s                 37     -0.458445  6 Cl pz         
-    35     -0.435283  6 Cl px                33      0.419240  6 Cl pz         
-    31      0.393798  6 Cl px                19     -0.280147  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.300701D-01
-              MO Center=  2.1D-02,  2.6D-01,  7.7D-03, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.222098  1 C  px                35     -0.641985  6 Cl px         
-     3     -0.634540  1 C  px                31      0.568179  6 Cl px         
-    23      0.459458  5 H  s                  9     -0.444561  1 C  pz         
-    21     -0.359326  4 H  s                 37      0.279838  6 Cl pz         
-    33     -0.248056  6 Cl pz                 5      0.244231  1 C  pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.343506D-01
-              MO Center= -1.2D-01,  2.6D-02, -1.4D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.312123  1 C  pz                 5     -0.635786  1 C  pz         
-    37     -0.636756  6 Cl pz                33      0.573968  6 Cl pz         
-     7      0.493421  1 C  px                36     -0.431429  6 Cl py         
-    19     -0.365834  3 H  s                 32      0.352089  6 Cl py         
-    21      0.317725  4 H  s                 20     -0.272613  3 H  s          
-
-
- center of mass
- --------------
- x =   0.30465709 y =   0.40271589 z =   0.61016085
-
- moments of inertia (a.u.)
- ------------------
-         876.368252107942          69.025788192900          -7.519369733047
-          69.025788192900          54.017620300662         -67.931654826050
-          -7.519369733047         -67.931654826050         859.527145060654
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.39   1.99  0.44  1.46  1.14  1.35
-    2 F    9     9.79   1.98  0.42  2.47  1.58  3.34
-    3 H    1     0.66   0.51  0.16
-    4 H    1     0.71   0.48  0.23
-    5 H    1     0.71   0.48  0.23
-    6 Cl  17    17.74   2.00  1.96  5.91  1.07  2.94  0.96  2.91
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.918819      0.000000      9.445177
-     1   0 1 0     -1.403855      0.000000     14.710006
-     1   0 0 1     -1.967807      0.000000     19.259059
-
-     2   2 0 0    -19.615347      0.000000     15.113733
-     2   1 1 0      0.705720      0.000000    -29.929136
-     2   1 0 1     -0.485514      0.000000      9.937846
-     2   0 2 0    -48.163077      0.000000    411.515236
-     2   0 1 1     -5.429021      0.000000     38.906313
-     2   0 0 2    -21.306969      0.000000     32.227005
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.387723   1.469074  -0.411307    0.030566   0.081646   0.073488
-   2 F       0.137763   5.389093   1.466901    0.004093   0.005019   0.008918
-   3 H       0.359654   2.232945   1.047920   -0.046395  -0.051814  -0.093533
-   4 H       0.610543   1.267789  -2.135898   -0.002970  -0.014199   0.009498
-   5 H      -2.295445   0.872873  -0.462711    0.013436  -0.012729   0.000138
-   6 Cl      0.697465  -2.763523   0.592675    0.001270  -0.007923   0.001492
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     6
- neb: final energy  -595.61946234441245     
- neb: running bead                     7
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.41058209    1.30768631   -0.48750351     2.000
-     2    0.29831850    5.47540350    1.76595940     1.720
-     3    0.25991805    2.31773135    0.90334055     1.300
-     4    0.57234602    1.16536431   -2.23075629     1.300
-     5   -2.34088035    0.77464890   -0.56311265     1.300
-     6    0.74313637   -2.57258294    0.70965346     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   188 )     188
-    2 (     28,   463 )     463
-    3 (      5,    26 )      26
-    4 (     12,   149 )     149
-    5 (     14,   143 )     143
-    6 (     27,   466 )     466
- number of -cosmo- surface points =      108
- molecular surface =     90.665 angstrom**2
- molecular volume  =     56.112 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at      52.8s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at      52.8s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.879D+04 #integrals = 1.762D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6275799100  2.82D-02  1.04D-02     51.9
-                 2     -595.6276552026  1.33D-03  1.00D-03     51.9
-                 3     -595.6276569288  2.79D-04  2.33D-04     52.0
-                 4     -595.6276573544  5.89D-05  4.94D-05     52.1
-                 5     -595.6276575645  1.08D-05  8.74D-06     52.2
-                 6     -595.6276576256  3.45D-07  2.65D-07     52.3
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6276576256
- (electrostatic) solvation energy =       595.6276576256 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.627657625560
-      One-electron energy =  -1001.657334434914
-      Two-electron energy =    318.809750107278
- Nuclear repulsion energy =     80.820765572916
-             COSMO energy =      6.399161129160
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0453
-    2  -25.8183
-    3  -11.2368
-    4  -10.4352
-    5   -7.8986
-    6   -7.8966
-    7   -7.8966
-    8   -1.2459
-    9   -1.0380
-   10   -0.9365
-   11   -0.6483
-   12   -0.6192
-   13   -0.4362
-   14   -0.4153
-   15   -0.4138
-   16   -0.3535
-   17   -0.3511
-   18   -0.3337
-   19    0.1135
-   20    0.3040
-   21    0.3462
-   22    0.4845
-   23    0.7313
-   24    0.8101
-   25    0.8202
-   26    0.8930
-   27    0.9329
-   28    0.9381
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.245924D+00
-              MO Center=  1.6D-01,  2.9D+00,  9.3D-01, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.823657  2 F  s                 10     -0.252406  2 F  s          
-    11      0.229400  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.038012D+00
-              MO Center=  1.9D-01, -6.8D-01,  1.6D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.473137  6 Cl s                 34      0.413804  6 Cl s          
-    26     -0.381893  6 Cl s                  6      0.351940  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.365175D-01
-              MO Center= -2.9D-02,  7.0D-02, -6.2D-02, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.537636  1 C  s                 34     -0.356068  6 Cl s          
-    30     -0.322619  6 Cl s                 26      0.271405  6 Cl s          
-     2      0.195194  1 C  s                  1     -0.180663  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.482702D-01
-              MO Center= -1.6D-01,  8.3D-01, -1.1D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.332045  1 C  pz                 9      0.257364  1 C  pz         
-    19      0.254895  3 H  s                  4      0.191541  1 C  py         
-     3      0.176625  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.191660D-01
-              MO Center= -3.0D-01,  5.8D-01, -4.6D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.345117  1 C  px                 7      0.258460  1 C  px         
-    21      0.232264  4 H  s                 23     -0.225494  5 H  s          
-     5     -0.208538  1 C  pz                22      0.164411  4 H  s          
-    24     -0.159869  5 H  s                  9     -0.156605  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.361821D-01
-              MO Center=  2.7D-01, -8.3D-01,  2.8D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.480280  6 Cl py                36      0.442475  6 Cl py         
-    28     -0.228245  6 Cl py                 8     -0.174074  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.153490D-01
-              MO Center=  3.9D-01, -1.3D+00,  3.8D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.489056  6 Cl pz                37      0.469445  6 Cl pz         
-    31      0.267126  6 Cl px                35      0.256659  6 Cl px         
-    29     -0.229366  6 Cl pz                32      0.151017  6 Cl py         
-
- Vector   15  Occ=2.000000D+00  E=-4.137807D-01
-              MO Center=  3.8D-01, -1.3D+00,  3.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.498459  6 Cl px                35      0.478222  6 Cl px         
-    33     -0.289213  6 Cl pz                37     -0.277280  6 Cl pz         
-    27     -0.233530  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.534928D-01
-              MO Center=  1.6D-01,  2.9D+00,  9.3D-01, r^2= 4.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.559529  2 F  px                12      0.444577  2 F  px         
-    18     -0.308142  2 F  pz                14     -0.244973  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.511387D-01
-              MO Center=  1.6D-01,  2.9D+00,  9.3D-01, r^2= 6.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.510656  2 F  pz                14      0.402842  2 F  pz         
-    16      0.310646  2 F  px                12      0.246287  2 F  px         
-    17     -0.217754  2 F  py                20      0.182585  3 H  s          
-    13     -0.181213  2 F  py         
-
- Vector   18  Occ=2.000000D+00  E=-3.337057D-01
-              MO Center=  1.6D-01,  2.6D+00,  8.5D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.547883  2 F  py                13      0.445182  2 F  py         
-     6      0.281405  1 C  s                 20     -0.265092  3 H  s          
-    18      0.222746  2 F  pz                14      0.179068  2 F  pz         
-     9      0.171356  1 C  pz                36     -0.152570  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 1.134762D-01
-              MO Center= -9.3D-02,  3.1D-01, -1.2D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.747860  1 C  py                36      0.462670  6 Cl py         
-     4      0.376652  1 C  py                32      0.250462  6 Cl py         
-     6     -0.227774  1 C  s                  7     -0.217377  1 C  px         
-    34      0.212406  6 Cl s                  9     -0.209743  1 C  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.039875D-01
-              MO Center= -4.7D-01,  4.9D-01, -7.4D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.066335  1 C  s                 22     -1.382904  4 H  s          
-    24     -1.389647  5 H  s                  9     -0.601593  1 C  pz         
-     7     -0.317858  1 C  px                 8     -0.222678  1 C  py         
-    20     -0.192003  3 H  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.461544D-01
-              MO Center= -4.6D-01,  5.1D-01, -7.3D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.549751  4 H  s                 24     -1.545140  5 H  s          
-     7     -1.251093  1 C  px                 9      0.723866  1 C  pz         
-     3     -0.254054  1 C  px                 8     -0.164927  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.844924D-01
-              MO Center=  1.9D-01,  1.2D+00,  5.7D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.692624  3 H  s                  6     -1.353641  1 C  s          
-     9     -1.282736  1 C  pz                 8     -0.850628  1 C  py         
-     7     -0.635769  1 C  px                24     -0.432320  5 H  s          
-    22     -0.407604  4 H  s                 15     -0.325812  2 F  s          
-    17      0.308872  2 F  py                 5     -0.178002  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.312591D-01
-              MO Center=  4.9D-01, -1.6D+00,  4.8D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.712887  6 Cl s                 34     -1.628335  6 Cl s          
-    32     -0.399969  6 Cl py                26     -0.397661  6 Cl s          
-    36      0.323894  6 Cl py                 6     -0.265032  1 C  s          
-    20      0.153813  3 H  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.100989D-01
-              MO Center=  2.2D-01, -8.2D-01,  2.0D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.862202  6 Cl pz                37     -0.746735  6 Cl pz         
-     9     -0.599239  1 C  pz                32      0.501551  6 Cl py         
-    36     -0.479816  6 Cl py                 8     -0.414684  1 C  py         
-    31      0.359555  6 Cl px                19      0.337241  3 H  s          
-    35     -0.304674  6 Cl px                 5      0.262805  1 C  pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.202278D-01
-              MO Center=  3.0D-01, -9.3D-01,  2.7D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.973874  6 Cl px                35     -0.875414  6 Cl px         
-     7     -0.508796  1 C  px                33     -0.496864  6 Cl pz         
-    37      0.450025  6 Cl pz                27     -0.283170  6 Cl px         
-    23     -0.250483  5 H  s                  3      0.248158  1 C  px         
-     9      0.249336  1 C  pz                21      0.244706  4 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 8.930229D-01
-              MO Center=  1.3D-01, -5.8D-01,  8.3D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.088274  6 Cl py                34      0.878745  6 Cl s          
-    32     -0.836091  6 Cl py                 8      0.823000  1 C  py         
-    30     -0.668519  6 Cl s                 37     -0.562612  6 Cl pz         
-    33      0.472851  6 Cl pz                35     -0.474540  6 Cl px         
-    31      0.391336  6 Cl px                 4     -0.363158  1 C  py         
-
- Vector   27  Occ=0.000000D+00  E= 9.329219D-01
-              MO Center= -1.2D-02,  3.3D-01, -1.8D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.239865  1 C  px                 3     -0.639587  1 C  px         
-    35     -0.611896  6 Cl px                 9     -0.558265  1 C  pz         
-    31      0.497377  6 Cl px                23      0.460341  5 H  s          
-    21     -0.405551  4 H  s                 37      0.302745  6 Cl pz         
-     5      0.294912  1 C  pz                33     -0.247825  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.380663D-01
-              MO Center= -1.3D-01,  7.3D-02, -1.7D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.313907  1 C  pz                 5     -0.638850  1 C  pz         
-    37     -0.574307  6 Cl pz                 7      0.566369  1 C  px         
-    33      0.476839  6 Cl pz                36     -0.476757  6 Cl py         
-     8      0.430715  1 C  py                19     -0.398153  3 H  s          
-    32      0.372344  6 Cl py                21      0.295666  4 H  s          
-
-
- center of mass
- --------------
- x =   0.36536494 y =   0.49350019 z =   0.73358853
-
- moments of inertia (a.u.)
- ------------------
-         860.849704599225          55.251203304332         -12.639083495589
-          55.251203304332          68.477283934666         -86.285387307421
-         -12.639083495589         -86.285387307421         831.845281764932
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.49   1.99  0.42  1.49  1.18  1.41
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.38
-    3 H    1     0.66   0.49  0.17
-    4 H    1     0.71   0.48  0.23
-    5 H    1     0.71   0.48  0.23
-    6 Cl  17    17.60   2.00  1.96  5.91  1.08  2.95  0.94  2.77
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.003175      0.000000     11.346076
-     1   0 1 0     -2.366514      0.000000     17.648584
-     1   0 0 1     -2.325070      0.000000     23.142194
-
-     2   2 0 0    -19.583932      0.000000     17.075548
-     2   1 1 0     -0.361779      0.000000    -21.564956
-     2   1 0 1     -0.803318      0.000000     15.183814
-     2   0 2 0    -48.939222      0.000000    399.919797
-     2   0 1 1     -7.481268      0.000000     51.220974
-     2   0 0 2    -22.240933      0.000000     44.164202
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.410582   1.307686  -0.487504    0.019618   0.096231   0.057629
-   2 F       0.298319   5.475404   1.765959   -0.000038   0.004916   0.001396
-   3 H       0.259918   2.317731   0.903341   -0.031580  -0.067251  -0.071759
-   4 H       0.572346   1.165364  -2.230756   -0.001885  -0.010157   0.008606
-   5 H      -2.340880   0.774649  -0.563113    0.011211  -0.009771   0.001243
-   6 Cl      0.743136  -2.572583   0.709653    0.002674  -0.013968   0.002886
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     7
- neb: final energy  -595.62765762555978     
- neb: running bead                     8
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.43148153    1.15160771   -0.55331504     2.000
-     2    0.45900724    5.56134383    2.06518881     1.720
-     3    0.16021497    2.39324030    0.75728114     1.300
-     4    0.53251450    1.06180159   -2.32345528     1.300
-     5   -2.38804430    0.67865424   -0.67557718     1.300
-     6    0.79004564   -2.37839623    0.82745852     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     23,   191 )     191
-    2 (     28,   480 )     480
-    3 (      3,     4 )       4
-    4 (     13,   159 )     159
-    5 (     14,   150 )     150
-    6 (     26,   455 )     455
- number of -cosmo- surface points =      107
- molecular surface =     90.814 angstrom**2
- molecular volume  =     56.143 angstrom**3
- G(cav/disp)       =      1.314 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at      53.8s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at      53.8s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 107
-rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 107
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.833D+04 #integrals = 1.749D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6411689706  2.58D-02  9.84D-03     52.9
-                 2     -595.6412305358  1.23D-03  1.00D-03     53.0
-                 3     -595.6412322395  2.65D-04  2.29D-04     53.1
-                 4     -595.6412324695  5.69D-05  4.94D-05     53.1
-                 5     -595.6412326367  1.19D-05  1.04D-05     53.2
-                 6     -595.6412325857  1.76D-06  1.26D-06     53.3
-                 7     -595.6412326450  3.68D-07  1.67D-07     53.3
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6412326450
- (electrostatic) solvation energy =       595.6412326450 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.641232644964
-      One-electron energy =  -1002.534301236803
-      Two-electron energy =    319.164122919866
- Nuclear repulsion energy =     81.305098591908
-             COSMO energy =      6.423847080066
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0627
-    2  -25.8102
-    3  -11.2288
-    4  -10.4535
-    5   -7.9171
-    6   -7.9145
-    7   -7.9145
-    8   -1.2373
-    9   -1.0595
-   10   -0.9282
-   11   -0.6330
-   12   -0.6107
-   13   -0.4572
-   14   -0.4270
-   15   -0.4249
-   16   -0.3468
-   17   -0.3462
-   18   -0.3309
-   19    0.1317
-   20    0.3050
-   21    0.3438
-   22    0.4903
-   23    0.7296
-   24    0.8077
-   25    0.8143
-   26    0.8758
-   27    0.9388
-   28    0.9456
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.237316D+00
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 3.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.825944  2 F  s                 10     -0.252879  2 F  s          
-    11      0.229541  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.059549D+00
-              MO Center=  2.2D-01, -7.1D-01,  2.2D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.491764  6 Cl s                 34      0.415572  6 Cl s          
-    26     -0.394309  6 Cl s                  6      0.334798  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.281737D-01
-              MO Center= -6.7D-02,  1.4D-01, -1.1D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.565421  1 C  s                 34     -0.341273  6 Cl s          
-    30     -0.304243  6 Cl s                 26      0.254021  6 Cl s          
-     2      0.191506  1 C  s                  1     -0.184351  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.330233D-01
-              MO Center= -1.8D-01,  7.5D-01, -1.4D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.308769  1 C  pz                 9      0.250177  1 C  pz         
-    19      0.250703  3 H  s                  4      0.215932  1 C  py         
-     8      0.173159  1 C  py                 3      0.165875  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.107298D-01
-              MO Center= -3.0D-01,  4.8D-01, -4.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.335841  1 C  px                 7      0.260734  1 C  px         
-    21      0.228904  4 H  s                 23     -0.218029  5 H  s          
-     5     -0.207001  1 C  pz                22      0.165727  4 H  s          
-     9     -0.161618  1 C  pz                24     -0.159259  5 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.572045D-01
-              MO Center=  2.6D-01, -7.9D-01,  2.7D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.461426  6 Cl py                36      0.397864  6 Cl py         
-    28     -0.218547  6 Cl py                 8     -0.187646  1 C  py         
-     4     -0.165248  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.269782D-01
-              MO Center=  4.0D-01, -1.2D+00,  4.3D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.465050  6 Cl pz                37      0.434589  6 Cl pz         
-    31      0.273932  6 Cl px                35      0.256349  6 Cl px         
-    32      0.220533  6 Cl py                29     -0.216800  6 Cl pz         
-    36      0.206289  6 Cl py         
-
- Vector   15  Occ=2.000000D+00  E=-4.249378D-01
-              MO Center=  3.9D-01, -1.2D+00,  4.0D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.490383  6 Cl px                35      0.459121  6 Cl px         
-    33     -0.312348  6 Cl pz                37     -0.291955  6 Cl pz         
-    27     -0.228401  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.468282D-01
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.632938  2 F  px                12      0.501601  2 F  px         
-
- Vector   17  Occ=2.000000D+00  E=-3.461623D-01
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.7D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.582789  2 F  pz                14      0.460703  2 F  pz         
-    17     -0.250982  2 F  py                13     -0.202146  2 F  py         
-
- Vector   18  Occ=2.000000D+00  E=-3.308542D-01
-              MO Center=  2.3D-01,  2.7D+00,  1.0D+00, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.544608  2 F  py                13      0.444027  2 F  py         
-    20     -0.337978  3 H  s                  6      0.314078  1 C  s          
-    18      0.231207  2 F  pz                14      0.188918  2 F  pz         
-     9      0.178816  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.316938D-01
-              MO Center= -4.6D-02,  8.5D-02, -8.6D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.766348  1 C  py                36      0.557086  6 Cl py         
-     6     -0.448975  1 C  s                  4      0.340060  1 C  py         
-    34      0.314134  6 Cl s                  9     -0.274715  1 C  pz         
-    32      0.266514  6 Cl py                 7     -0.253905  1 C  px         
-    37     -0.212181  6 Cl pz                35     -0.188851  6 Cl px         
-
- Vector   20  Occ=0.000000D+00  E= 3.049508D-01
-              MO Center= -5.1D-01,  4.4D-01, -7.8D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.037068  1 C  s                 24     -1.398773  5 H  s          
-    22     -1.360931  4 H  s                  9     -0.640567  1 C  pz         
-     7     -0.360917  1 C  px                20     -0.180713  3 H  s          
-    30      0.157633  6 Cl s                  8     -0.156830  1 C  py         
-
- Vector   21  Occ=0.000000D+00  E= 3.437757D-01
-              MO Center= -4.6D-01,  4.6D-01, -7.8D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.544996  4 H  s                 24     -1.509338  5 H  s          
-     7     -1.247376  1 C  px                 9      0.721209  1 C  pz         
-     3     -0.249173  1 C  px                 8     -0.158274  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.903441D-01
-              MO Center=  1.1D-01,  1.2D+00,  4.5D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.492414  3 H  s                  6     -1.227672  1 C  s          
-     9     -1.133410  1 C  pz                 8     -0.933601  1 C  py         
-     7     -0.536249  1 C  px                24     -0.399922  5 H  s          
-    22     -0.371715  4 H  s                 15     -0.296521  2 F  s          
-    17      0.296984  2 F  py                 5     -0.180697  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.295855D-01
-              MO Center=  5.3D-01, -1.6D+00,  5.7D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.697136  6 Cl s                 34     -1.650200  6 Cl s          
-    32     -0.428036  6 Cl py                26     -0.388125  6 Cl s          
-    36      0.316515  6 Cl py                 6     -0.224298  1 C  s          
-     8     -0.188119  1 C  py                33      0.183780  6 Cl pz         
-    31      0.156113  6 Cl px                20      0.154666  3 H  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.076727D-01
-              MO Center=  2.9D-01, -8.7D-01,  3.0D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.862301  6 Cl pz                37     -0.749173  6 Cl pz         
-    32      0.590178  6 Cl py                36     -0.576655  6 Cl py         
-     9     -0.418648  1 C  pz                 8     -0.391996  1 C  py         
-    31      0.363126  6 Cl px                35     -0.306569  6 Cl px         
-    19      0.304443  3 H  s                 29     -0.250910  6 Cl pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.143249D-01
-              MO Center=  3.3D-01, -9.6D-01,  3.4D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.999921  6 Cl px                35     -0.908638  6 Cl px         
-    33     -0.517176  6 Cl pz                37      0.471217  6 Cl pz         
-     7     -0.387576  1 C  px                27     -0.289617  6 Cl px         
-    23     -0.226287  5 H  s                 21      0.219542  4 H  s          
-     3      0.211855  1 C  px                 9      0.197818  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.758147D-01
-              MO Center=  1.4D-01, -5.5D-01,  1.1D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.123694  6 Cl py                34      1.082567  6 Cl s          
-     8      0.942784  1 C  py                32     -0.775815  6 Cl py         
-    30     -0.758344  6 Cl s                 37     -0.674409  6 Cl pz         
-    33      0.518668  6 Cl pz                35     -0.515254  6 Cl px         
-     4     -0.385235  1 C  py                31      0.384157  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.387586D-01
-              MO Center= -8.0D-02,  3.5D-01, -3.1D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.180168  1 C  px                 9     -0.759449  1 C  pz         
-     3     -0.615120  1 C  px                35     -0.569258  6 Cl px         
-    21     -0.464866  4 H  s                 23      0.435775  5 H  s          
-    31      0.417352  6 Cl px                 5      0.395406  1 C  pz         
-    37      0.356046  6 Cl pz                33     -0.264492  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.456075D-01
-              MO Center= -1.0D-01,  1.2D-01, -2.4D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.233512  1 C  pz                 7      0.730495  1 C  px         
-     8      0.623355  1 C  py                 5     -0.591405  1 C  pz         
-    36     -0.525030  6 Cl py                37     -0.465874  6 Cl pz         
-    19     -0.442129  3 H  s                 32      0.382833  6 Cl py         
-     3     -0.356689  1 C  px                33      0.344565  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.42702887 y =   0.58663231 z =   0.85912247
-
- moments of inertia (a.u.)
- ------------------
-         849.150572363681          41.133380230944         -18.925027707354
-          41.133380230944          85.743812366321        -105.842479846413
-         -18.925027707354        -105.842479846413         806.490267494774
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.58   1.99  0.40  1.50  1.21  1.48
-    2 F    9     9.84   1.98  0.42  2.47  1.58  3.39
-    3 H    1     0.68   0.47  0.21
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.72   0.48  0.24
-    6 Cl  17    17.46   2.00  1.96  5.91  1.09  2.95  0.92  2.63
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.070043      0.000000     13.277637
-     1   0 1 0     -3.092349      0.000000     20.662701
-     1   0 0 1     -2.600060      0.000000     27.091853
-
-     2   2 0 0    -19.652024      0.000000     19.636169
-     2   1 1 0     -1.378489      0.000000    -12.622616
-     2   1 0 1     -1.172191      0.000000     21.574673
-     2   0 2 0    -49.213893      0.000000    389.794768
-     2   0 1 1     -9.307793      0.000000     64.974226
-     2   0 0 2    -23.288080      0.000000     58.290001
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.431482   1.151608  -0.553315    0.009327   0.077622   0.034289
-   2 F       0.459007   5.561344   2.065189   -0.000515   0.008662   0.001162
-   3 H       0.160215   2.393240   0.757281   -0.016552  -0.057417  -0.044447
-   4 H       0.532515   1.061802  -2.323455   -0.000579  -0.006598   0.004196
-   5 H      -2.388044   0.678654  -0.675577    0.005619  -0.007036   0.001378
-   6 Cl      0.790046  -2.378396   0.827459    0.002700  -0.015233   0.003423
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     8
- neb: final energy  -595.64123264496425     
- neb: running bead                     9
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.46205701    1.01739049   -0.64017421     2.000
-     2    0.62103739    5.65010299    2.36754324     1.720
-     3    0.06025963    2.45868906    0.60707287     1.300
-     4    0.49345709    0.95677235   -2.42078879     1.300
-     5   -2.42981207    0.57439112   -0.76703607     1.300
-     6    0.83937148   -2.18909457    0.95096391     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     23,   196 )     196
-    2 (     29,   501 )     501
-    3 (      0,     0 )       0
-    4 (     14,   163 )     163
-    5 (     14,   155 )     155
-    6 (     26,   449 )     449
- number of -cosmo- surface points =      106
- molecular surface =     92.098 angstrom**2
- molecular volume  =     56.838 angstrom**3
- G(cav/disp)       =      1.320 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at      54.9s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at      54.9s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 107 long, buffer is 106
-rtdb_seq_get: "cosmo:qrawe" is 107 long, buffer is 106
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.813D+04 #integrals = 1.721D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6482425652  1.43D-02  6.20D-03     54.0
-                 2     -595.6482620334  5.10D-04  4.30D-04     54.0
-                 3     -595.6482629558  1.04D-04  9.09D-05     54.1
-                 4     -595.6482629820  2.34D-05  2.05D-05     54.2
-                 5     -595.6482629832  1.21D-06  7.23D-07     54.3
-                 6     -595.6482630142  6.69D-07  3.79D-07     54.3
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6482630142
- (electrostatic) solvation energy =       595.6482630142 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.648263014169
-      One-electron energy =  -1002.826763422640
-      Two-electron energy =    319.261988877491
- Nuclear repulsion energy =     81.513249058817
-             COSMO energy =      6.403262472162
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0732
-    2  -25.8039
-    3  -11.2258
-    4  -10.4652
-    5   -7.9289
-    6   -7.9258
-    7   -7.9258
-    8   -1.2300
-    9   -1.0773
-   10   -0.9205
-   11   -0.6172
-   12   -0.6091
-   13   -0.4759
-   14   -0.4331
-   15   -0.4317
-   16   -0.3409
-   17   -0.3407
-   18   -0.3263
-   19    0.1499
-   20    0.3064
-   21    0.3433
-   22    0.4617
-   23    0.7289
-   24    0.8079
-   25    0.8105
-   26    0.8672
-   27    0.9445
-   28    0.9533
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.230019D+00
-              MO Center=  3.3D-01,  3.0D+00,  1.2D+00, r^2= 3.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.829273  2 F  s                 10     -0.253347  2 F  s          
-    11      0.229483  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.077301D+00
-              MO Center=  2.4D-01, -6.8D-01,  2.6D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.499628  6 Cl s                 34      0.408602  6 Cl s          
-    26     -0.398482  6 Cl s                  6      0.328374  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.205060D-01
-              MO Center= -9.3D-02,  1.4D-01, -1.6D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.577469  1 C  s                 34     -0.339914  6 Cl s          
-    30     -0.298350  6 Cl s                 26      0.247548  6 Cl s          
-     2      0.186266  1 C  s                  1     -0.184458  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.171842D-01
-              MO Center= -1.8D-01,  6.7D-01, -1.7D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.288391  1 C  pz                19      0.244538  3 H  s          
-     9      0.243318  1 C  pz                 4      0.231940  1 C  py         
-     8      0.197405  1 C  py                 3      0.152329  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.090612D-01
-              MO Center= -3.0D-01,  4.0D-01, -5.1D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.330336  1 C  px                 7      0.263727  1 C  px         
-    21      0.224242  4 H  s                 23     -0.213312  5 H  s          
-     5     -0.203225  1 C  pz                 9     -0.163429  1 C  pz         
-    22      0.161312  4 H  s                 24     -0.154992  5 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.759012D-01
-              MO Center=  2.6D-01, -7.0D-01,  2.8D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.428482  6 Cl py                36      0.344571  6 Cl py         
-    28     -0.202264  6 Cl py                 8     -0.197340  1 C  py         
-    33     -0.187656  6 Cl pz                 4     -0.181854  1 C  py         
-    31     -0.158383  6 Cl px         
-
- Vector   14  Occ=2.000000D+00  E=-4.331195D-01
-              MO Center=  4.1D-01, -1.0D+00,  4.8D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.441059  6 Cl pz                37      0.405981  6 Cl pz         
-    32      0.291462  6 Cl py                36      0.268120  6 Cl py         
-    31      0.248754  6 Cl px                35      0.229300  6 Cl px         
-    29     -0.204730  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.316613D-01
-              MO Center=  4.0D-01, -1.1D+00,  4.4D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.493638  6 Cl px                35      0.455250  6 Cl px         
-    33     -0.309692  6 Cl pz                37     -0.285254  6 Cl pz         
-    27     -0.229017  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.409448D-01
-              MO Center=  3.3D-01,  3.0D+00,  1.3D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.637780  2 F  px                12      0.505216  2 F  px         
-
- Vector   17  Occ=2.000000D+00  E=-3.407484D-01
-              MO Center=  3.3D-01,  3.0D+00,  1.3D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.563291  2 F  pz                14      0.445969  2 F  pz         
-    17     -0.312207  2 F  py                13     -0.248091  2 F  py         
-
- Vector   18  Occ=2.000000D+00  E=-3.263331D-01
-              MO Center=  3.0D-01,  2.8D+00,  1.2D+00, r^2= 1.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.521103  2 F  py                13      0.421866  2 F  py         
-    20     -0.345206  3 H  s                  6      0.301893  1 C  s          
-    18      0.285103  2 F  pz                14      0.231344  2 F  pz         
-     9      0.161400  1 C  pz                 8      0.157580  1 C  py         
-
- Vector   19  Occ=0.000000D+00  E= 1.499203D-01
-              MO Center= -1.1D-02, -4.4D-02, -5.5D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.758775  1 C  py                 6     -0.654560  1 C  s          
-    36      0.614844  6 Cl py                34      0.410296  6 Cl s          
-     9     -0.346934  1 C  pz                 4      0.307276  1 C  py         
-    37     -0.302029  6 Cl pz                 7     -0.294018  1 C  px         
-    32      0.263812  6 Cl py                35     -0.247054  6 Cl px         
-
- Vector   20  Occ=0.000000D+00  E= 3.063603D-01
-              MO Center= -5.2D-01,  4.0D-01, -8.1D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.018744  1 C  s                 24     -1.387496  5 H  s          
-    22     -1.353515  4 H  s                  9     -0.656874  1 C  pz         
-     7     -0.377635  1 C  px                20     -0.205872  3 H  s          
-    30      0.170676  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.433132D-01
-              MO Center= -4.8D-01,  4.0D-01, -8.3D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.541791  4 H  s                 24     -1.510989  5 H  s          
-     7     -1.257527  1 C  px                 9      0.723507  1 C  pz         
-     3     -0.246851  1 C  px                 8     -0.163053  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.616776D-01
-              MO Center=  4.0D-02,  1.3D+00,  3.3D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.216842  3 H  s                  6     -1.025876  1 C  s          
-     9     -0.983911  1 C  pz                 8     -0.939805  1 C  py         
-     7     -0.440086  1 C  px                24     -0.370134  5 H  s          
-    22     -0.360977  4 H  s                 17      0.243167  2 F  py         
-    15     -0.226532  2 F  s                  5     -0.175184  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.289398D-01
-              MO Center=  5.7D-01, -1.4D+00,  6.5D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.691796  6 Cl s                 34     -1.682111  6 Cl s          
-    32     -0.430127  6 Cl py                26     -0.381955  6 Cl s          
-    36      0.288162  6 Cl py                33      0.219508  6 Cl pz         
-     8     -0.208304  1 C  py                31      0.179137  6 Cl px         
-     6     -0.171506  1 C  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.078913D-01
-              MO Center=  3.5D-01, -9.1D-01,  4.0D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.865528  6 Cl pz                37     -0.771073  6 Cl pz         
-    32      0.656133  6 Cl py                36     -0.630986  6 Cl py         
-    31      0.367935  6 Cl px                35     -0.321546  6 Cl px         
-     8     -0.285629  1 C  py                 9     -0.276174  1 C  pz         
-    19      0.255844  3 H  s                 29     -0.250484  6 Cl pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.104952D-01
-              MO Center=  3.6D-01, -9.4D-01,  4.0D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.010127  6 Cl px                35     -0.925731  6 Cl px         
-    33     -0.538376  6 Cl pz                37      0.494786  6 Cl pz         
-     7     -0.308118  1 C  px                27     -0.291727  6 Cl px         
-    23     -0.208542  5 H  s                 21      0.204385  4 H  s          
-     3      0.184026  1 C  px                 9      0.166747  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.672102D-01
-              MO Center=  2.0D-01, -6.0D-01,  2.0D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.254551  6 Cl s                 36      1.200175  6 Cl py         
-     8      0.926376  1 C  py                30     -0.836074  6 Cl s          
-    32     -0.790879  6 Cl py                37     -0.732771  6 Cl pz         
-    35     -0.566435  6 Cl px                33      0.513609  6 Cl pz         
-    31      0.391234  6 Cl px                 9     -0.343865  1 C  pz         
-
- Vector   27  Occ=0.000000D+00  E= 9.445150D-01
-              MO Center= -8.7D-02,  3.6D-01, -8.2D-02, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.254319  1 C  px                 9     -0.728253  1 C  pz         
-     3     -0.646734  1 C  px                35     -0.568904  6 Cl px         
-    21     -0.463650  4 H  s                 23      0.460092  5 H  s          
-    31      0.380246  6 Cl px                 5      0.373450  1 C  pz         
-    37      0.328849  6 Cl pz                33     -0.221498  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.532958D-01
-              MO Center= -1.7D-01,  1.4D-01, -3.0D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.214142  1 C  pz                 8      0.791947  1 C  py         
-     7      0.613036  1 C  px                 5     -0.602703  1 C  pz         
-    19     -0.479495  3 H  s                 37     -0.464386  6 Cl pz         
-    36     -0.458589  6 Cl py                 4     -0.370335  1 C  py         
-    32      0.309768  6 Cl py                 3     -0.306562  1 C  px         
-
-
- center of mass
- --------------
- x =   0.48869050 y =   0.68157794 z =   0.98492386
-
- moments of inertia (a.u.)
- ------------------
-         844.769583099894          26.992051370570         -26.900575517605
-          26.992051370570         107.226105083175        -125.939261478850
-         -26.900575517605        -125.939261478850         786.042497398386
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.66   1.99  0.38  1.52  1.22  1.55
-    2 F    9     9.85   1.98  0.42  2.47  1.58  3.40
-    3 H    1     0.70   0.46  0.24
-    4 H    1     0.72   0.47  0.24
-    5 H    1     0.72   0.47  0.24
-    6 Cl  17    17.36   2.00  1.96  5.91  1.10  2.97  0.90  2.53
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.170232      0.000000     15.210214
-     1   0 1 0     -3.603146      0.000000     23.730515
-     1   0 0 1     -2.885905      0.000000     31.052478
-
-     2   2 0 0    -19.774835      0.000000     22.880541
-     2   1 1 0     -2.361290      0.000000     -3.252484
-     2   1 0 1     -1.647962      0.000000     29.283162
-     2   0 2 0    -49.769917      0.000000    382.280260
-     2   0 1 1    -11.145742      0.000000     79.830057
-     2   0 0 2    -24.493710      0.000000     75.097037
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.462057   1.017390  -0.640174   -0.000631   0.036362   0.007895
-   2 F       0.621037   5.650103   2.367543    0.001629   0.011115   0.004661
-   3 H       0.060260   2.458689   0.607073   -0.006373  -0.031848  -0.019118
-   4 H       0.493457   0.956772  -2.420789   -0.000044  -0.003471   0.002872
-   5 H      -2.429812   0.574391  -0.767036    0.003409  -0.003773   0.001115
-   6 Cl      0.839371  -2.189095   0.950964    0.002010  -0.008385   0.002576
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.37   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.37   |
-                 ----------------------------------------
- neb: finished bead                     9
- neb: final energy  -595.64826301416929     
- neb: sum0a,sum0b,sum0,sum0_old=  0.15033712432278556       0.12036750707116994       0.12036750707116994       0.15033712432278556                         1 T  0.10000000000000002     
- neb: imax,Gmax=                   99   9.5125391650058080E-002
-
- neb: Path Energy #                    3
- neb: ----------------------------
- neb:                     1  -595.76264714259776     
- neb:                     2  -595.74825511977599     
- neb:                     3  -595.70743562105656     
- neb:                     4  -595.65921933770278     
- neb:                     5  -595.62678033340740     
- neb:                     6  -595.61946234441245     
- neb:                     7  -595.62765762555978     
- neb:                     8  -595.64123264496425     
- neb:                     9  -595.64826301416929     
- neb:                    10  -595.64682363509269     
-
-
- XYZ FILE for bead_list:bead_list                                         
- ------------------------------------------
-                    6
- energy=  -595.76264714259776     
-C          -0.129967    1.217025    0.011417
-F          -0.349175    2.621331   -0.010145
-H           0.429645    0.964579    0.895286
-H           0.422060    0.933614   -0.867230
-H          -1.081276    0.715716    0.024032
-Cl          0.244232   -1.971061   -0.001723
-                    6
- energy=  -595.74825511977599     
-C          -0.148434    1.145579   -0.036267
-F          -0.261844    2.657506    0.149912
-H           0.383508    0.998296    0.827663
-H           0.400483    0.880134   -0.922689
-H          -1.109600    0.663989   -0.033087
-Cl          0.271405   -1.864300    0.066106
-                    6
- energy=  -595.70743562105656     
-C          -0.165578    1.063480   -0.084525
-F          -0.176394    2.701892    0.308553
-H           0.337267    1.036527    0.761337
-H           0.380198    0.826787   -0.977238
-H          -1.137672    0.612327   -0.088441
-Cl          0.297698   -1.759810    0.131951
-                    6
- energy=  -595.65921933770278     
-C          -0.180532    0.970053   -0.131692
-F          -0.093136    2.752568    0.464993
-H           0.290255    1.082054    0.695189
-H           0.361204    0.774680   -1.029533
-H          -1.164591    0.561880   -0.141312
-Cl          0.322319   -1.660032    0.193992
-                    6
- energy=  -595.62678033340740     
-C          -0.193423    0.871571   -0.176181
-F          -0.010573    2.803915    0.620158
-H           0.241553    1.132086    0.627039
-H           0.342471    0.723360   -1.080110
-H          -1.190268    0.512318   -0.192920
-Cl          0.345758   -1.562046    0.253652
-                    6
- energy=  -595.61946234441245     
-C          -0.205174    0.777400   -0.217654
-F           0.072901    2.851784    0.776250
-H           0.190321    1.181623    0.554535
-H           0.323085    0.670885   -1.130268
-H          -1.214697    0.461904   -0.244856
-Cl          0.369082   -1.462393    0.313630
-                    6
- energy=  -595.62765762555978     
-C          -0.217271    0.691998   -0.257976
-F           0.157863    2.897458    0.934505
-H           0.137543    1.226490    0.478027
-H           0.302872    0.616684   -1.180465
-H          -1.238740    0.409926   -0.297986
-Cl          0.393251   -1.361352    0.375532
-                    6
- energy=  -595.64123264496425     
-C          -0.228330    0.609404   -0.292802
-F           0.242896    2.942935    1.092850
-H           0.084782    1.266448    0.400736
-H           0.281794    0.561881   -1.229519
-H          -1.263698    0.359128   -0.357500
-Cl          0.418074   -1.258593    0.437872
-                    6
- energy=  -595.64826301416929     
-C          -0.244510    0.538380   -0.338765
-F           0.328639    2.989905    1.252849
-H           0.031888    1.301082    0.321249
-H           0.261126    0.506302   -1.281026
-H          -1.285801    0.303955   -0.405898
-Cl          0.444176   -1.158418    0.503228
-                    6
- energy=  -595.64682363509269     
-C          -0.260082    0.465317   -0.381633
-F           0.414123    3.040166    1.412717
-H          -0.019845    1.332382    0.243257
-H           0.240698    0.451436   -1.331036
-H          -1.309431    0.250979   -0.459095
-Cl          0.470054   -1.059075    0.567428
-
-      
-     NEB Method
-     algorithm      =         3 (QN Fixed Point - Damped Verlet)
-     maxiter        =        10
-     nbeads         =        10
-     nhist          =        10
-     natoms         =         6
-     stepsize       = 0.100E+00
-     trust          = 0.100E+00
-     kbeads         = 0.100E+00
-     Gmax tolerance = 0.450E-03
-     Grms tolerance = 0.300E-03
-     Xmax tolerance = 0.180E-03
-     Xrms tolerance = 0.120E-03
-      
-
-     Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
-     ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb    3    -595.664778    -595.626780    -595.762647    -595.619462  0.09513  0.02586  0.00406  0.00066     55.9
-                                                                    
-
- it,converged=                    3 F
- neb: iteration #                    4
- neb: using fixed point
- neb: |<s|s>|,<g|s>=   6.6064571660445076E-002  0.18072900271927508     
- neb: taking fixed point step, running internal beads
- neb: running bead                     2
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.28269096    2.17582401   -0.06951095     2.000
-     2   -0.49301733    5.01143946    0.28401234     1.720
-     3    0.72722089    1.87757474    1.56621280     1.300
-     4    0.75456712    1.66463974   -1.74689631     1.300
-     5   -2.09905816    1.25618701   -0.06624128     1.300
-     6    0.51523496   -3.51741353    0.13000435     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   175 )     175
-    2 (     24,   370 )     370
-    3 (      9,   131 )     131
-    4 (     10,   140 )     140
-    5 (     14,   131 )     131
-    6 (     28,   509 )     509
- number of -cosmo- surface points =      103
- molecular surface =     90.577 angstrom**2
- molecular volume  =     55.966 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -25760,3416 +21003,280 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 103
-rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 103
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.818D+04 #integrals = 1.670D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.7495707860  3.00D-02  8.69D-03     55.0
-                 2     -595.7496347235  5.61D-04  2.10D-04     55.1
-                 3     -595.7496351026  4.98D-05  2.27D-05     55.1
-                 4     -595.7496349967  1.88D-06  8.84D-07     55.2
-                 5     -595.7496350808  6.52D-07  2.55D-07     55.3
+                 1     -595.6494086803  1.21D-02  5.24D-03     56.0
+                 2     -595.6494205403  3.30D-04  2.85D-04     56.1
+                 3     -595.6494205770  7.10D-05  6.34D-05     56.3
+                 4     -595.6494205792  1.56D-05  1.39D-05     56.5
+                 5     -595.6494205796  3.44D-06  3.07D-06     56.7
+                 6     -595.6494205746  7.57D-07  6.78D-07     56.8
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7496350808
- (electrostatic) solvation energy =       595.7496350808 (******** kcal/mol)
+                 sol phase energy =      -595.6494205746
+ (electrostatic) solvation energy =       595.6494205746 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.749635080762
-      One-electron energy =  -1000.358763869419
-      Two-electron energy =    317.701834127196
- Nuclear repulsion energy =     80.400874292648
-             COSMO energy =      6.506420368812
+         Total SCF energy =   -595.649420574614
+      One-electron energy =  -1002.822288426230
+      Two-electron energy =    319.212319690750
+ Nuclear repulsion energy =     81.463790452575
+             COSMO energy =      6.496757708291
 
-        Time for solution =      0.4s
+        Time for solution =      0.8s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9734
-    2  -26.0889
-    3  -11.2222
-    4  -10.3624
-    5   -7.8252
-    6   -7.8252
-    7   -7.8252
-    8   -1.4975
-    9   -0.9503
-   10   -0.9293
-   11   -0.6494
-   12   -0.6334
-   13   -0.5846
-   14   -0.5121
-   15   -0.5114
-   16   -0.3636
-   17   -0.3633
-   18   -0.3601
-   19    0.2923
-   20    0.3200
-   21    0.3641
-   22    0.3780
-   23    0.7375
-   24    0.8650
-   25    0.8686
-   26    0.8731
-   27    0.9425
-   28    0.9555
+    1 -104.0744
+    2  -25.8089
+    3  -11.2281
+    4  -10.4663
+    5   -7.9300
+    6   -7.9269
+    7   -7.9269
+    8   -1.2349
+    9   -1.0784
+   10   -0.9236
+   11   -0.6221
+   12   -0.6116
+   13   -0.4765
+   14   -0.4345
+   15   -0.4329
+   16   -0.3458
+   17   -0.3456
+   18   -0.3313
+   19    0.1469
+   20    0.3051
+   21    0.3420
+   22    0.4569
+   23    0.7277
+   24    0.8061
+   25    0.8092
+   26    0.8661
+   27    0.9416
+   28    0.9491
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.497493D+00
-              MO Center= -2.5D-01,  2.5D+00,  1.4D-01, r^2= 4.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.780271  2 F  s                 10     -0.246220  2 F  s          
-    11      0.234948  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.502750D-01
-              MO Center=  1.1D-01, -6.6D-01,  4.1D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.429469  6 Cl s                 34      0.430908  6 Cl s          
-     6      0.357298  1 C  s                 26     -0.358771  6 Cl s          
-    15     -0.153789  2 F  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.292638D-01
-              MO Center=  3.1D-02, -2.6D-02,  3.2D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.460933  1 C  s                 34     -0.366120  6 Cl s          
-    30     -0.350404  6 Cl s                 26      0.296139  6 Cl s          
-    15     -0.200119  2 F  s                  2      0.168295  1 C  s          
-     1     -0.158927  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.493882D-01
-              MO Center= -1.7D-01,  1.7D+00,  7.3D-02, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.286165  2 F  pz                14      0.264694  2 F  pz         
-     5      0.259560  1 C  pz                 9      0.220266  1 C  pz         
-    16      0.188332  2 F  px                12      0.173467  2 F  px         
-    19      0.171567  3 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.334337D-01
-              MO Center= -2.4D-01,  1.8D+00, -2.9D-02, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.331234  2 F  px                12      0.305477  2 F  px         
-     3      0.241762  1 C  px                 7      0.238805  1 C  px         
-    18     -0.197033  2 F  pz                14     -0.181682  2 F  pz         
-
- Vector   13  Occ=2.000000D+00  E=-5.846242D-01
-              MO Center= -2.1D-01,  2.2D+00,  1.2D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.462407  2 F  py                13      0.388210  2 F  py         
-     4     -0.246415  1 C  py                18      0.199578  2 F  pz         
-    14      0.172935  2 F  pz                 8     -0.167277  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-5.120838D-01
-              MO Center= -2.9D-01,  1.8D+00, -4.2D-02, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.436296  2 F  px                12      0.370226  2 F  px         
-     3     -0.262688  1 C  px                24      0.211547  5 H  s          
-    23      0.196440  5 H  s                 22     -0.181997  4 H  s          
-    18     -0.169610  2 F  pz                21     -0.168746  4 H  s          
-
- Vector   15  Occ=2.000000D+00  E=-5.114114D-01
-              MO Center= -1.0D-01,  1.9D+00,  1.6D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.428170  2 F  pz                14      0.364330  2 F  pz         
-     5     -0.260675  1 C  pz                19     -0.213622  3 H  s          
-    16      0.187941  2 F  px                20     -0.179115  3 H  s          
-    12      0.159752  2 F  px         
-
- Vector   16  Occ=2.000000D+00  E=-3.635537D-01
-              MO Center=  2.7D-01, -1.9D+00,  6.8D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.581158  6 Cl pz                33      0.550474  6 Cl pz         
-    29     -0.263455  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.633352D-01
-              MO Center=  2.7D-01, -1.9D+00,  6.8D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.578940  6 Cl px                31      0.548832  6 Cl px         
-    27     -0.262620  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.601309D-01
-              MO Center=  2.7D-01, -1.8D+00,  7.0D-02, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.575411  6 Cl py                32      0.551640  6 Cl py         
-    28     -0.263288  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 2.922567D-01
-              MO Center= -9.8D-02,  1.3D+00,  9.0D-02, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20     -0.979128  3 H  s                  6      0.964347  1 C  s          
-     8     -0.950510  1 C  py                24     -0.462758  5 H  s          
-    15      0.447351  2 F  s                 22     -0.447127  4 H  s          
-    17     -0.378059  2 F  py                 4     -0.326043  1 C  py         
-     7      0.279153  1 C  px                 9      0.253753  1 C  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.200315D-01
-              MO Center= -2.8D-01,  8.4D-01, -3.9D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.034962  1 C  s                 22     -1.208756  4 H  s          
-    24     -1.161694  5 H  s                  9     -0.387435  1 C  pz         
-    20     -0.381296  3 H  s                 17      0.282268  2 F  py         
-    15     -0.249024  2 F  s                  7     -0.193440  1 C  px         
-    30      0.192222  6 Cl s                  1     -0.171172  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.640680D-01
-              MO Center= -3.6D-01,  7.8D-01, -4.3D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.517023  5 H  s                 22      1.471308  4 H  s          
-     7     -1.200504  1 C  px                 9      0.683194  1 C  pz         
-     3     -0.275583  1 C  px                 8     -0.168798  1 C  py         
-     5      0.157336  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.780412D-01
-              MO Center=  2.7D-01,  9.8D-01,  6.3D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.976826  3 H  s                  9     -1.219442  1 C  pz         
-     6     -0.666406  1 C  s                 22     -0.649583  4 H  s          
-     7     -0.646272  1 C  px                24     -0.627042  5 H  s          
-     8     -0.420006  1 C  py                15      0.272943  2 F  s          
-     5     -0.239607  1 C  pz                17     -0.237806  2 F  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.374997D-01
-              MO Center=  2.5D-01, -1.7D+00,  6.1D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.741551  6 Cl s                 34     -1.599472  6 Cl s          
-    26     -0.417425  6 Cl s                  6     -0.377788  1 C  s          
-     4     -0.278548  1 C  py                 8      0.199618  1 C  py         
-    20      0.162409  3 H  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.649969D-01
-              MO Center=  1.7D-01, -1.3D+00,  2.6D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.098510  6 Cl pz                37     -1.012882  6 Cl pz         
-     9     -0.648994  1 C  pz                29     -0.319484  6 Cl pz         
-    31      0.278191  6 Cl px                19      0.268631  3 H  s          
-    35     -0.256510  6 Cl px                20      0.230895  3 H  s          
-     5      0.221018  1 C  pz                 7     -0.204572  1 C  px         
-
- Vector   25  Occ=0.000000D+00  E= 8.686460D-01
-              MO Center=  2.3D-01, -1.5D+00,  6.5D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.082220  6 Cl px                35     -1.001878  6 Cl px         
-     7     -0.532845  1 C  px                27     -0.314408  6 Cl px         
-    33     -0.310092  6 Cl pz                32      0.295843  6 Cl py         
-    37      0.286568  6 Cl pz                36     -0.267912  6 Cl py         
-    23     -0.224775  5 H  s                 21      0.196656  4 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 8.730880D-01
-              MO Center=  1.9D-01, -1.2D+00,  4.4D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.011832  6 Cl py                36     -0.898047  6 Cl py         
-     4     -0.480302  1 C  py                 8      0.414854  1 C  py         
-     6     -0.313801  1 C  s                 31     -0.314787  6 Cl px         
-    28     -0.296526  6 Cl py                35      0.286535  6 Cl px         
-    23      0.181234  5 H  s                 34      0.169794  6 Cl s          
-
- Vector   27  Occ=0.000000D+00  E= 9.424537D-01
-              MO Center= -1.6D-01,  6.9D-01, -1.6D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.175070  1 C  pz                 7      0.729310  1 C  px         
-     5     -0.603178  1 C  pz                19     -0.493548  3 H  s          
-    33      0.437199  6 Cl pz                37     -0.433204  6 Cl pz         
-     3     -0.388487  1 C  px                23      0.274404  5 H  s          
-    31      0.254321  6 Cl px                35     -0.252302  6 Cl px         
-
- Vector   28  Occ=0.000000D+00  E= 9.554560D-01
-              MO Center= -6.3D-02,  8.7D-01,  8.0D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.125465  1 C  px                 9     -0.716272  1 C  pz         
-     3     -0.614914  1 C  px                21     -0.474122  4 H  s          
-    23      0.453655  5 H  s                  5      0.389591  1 C  pz         
-    35     -0.359636  6 Cl px                31      0.357538  6 Cl px         
-    33     -0.236671  6 Cl pz                37      0.237509  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.06720094 y =   0.04573459 z =   0.12840704
-
- moments of inertia (a.u.)
- ------------------
-         980.975571614276         117.922203885853           0.717864204185
-         117.922203885853          26.691776614634          -8.779142978198
-           0.717864204185          -8.779142978198         994.475180788428
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.24   1.99  0.39  1.53  1.05  1.29
-    2 F    9     9.46   1.98  0.44  2.44  1.55  3.04
-    3 H    1     0.76   0.51  0.24
-    4 H    1     0.78   0.49  0.29
-    5 H    1     0.78   0.49  0.29
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.14
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.401089      0.000000      2.008422
-     1   0 1 0      2.172101      0.000000      3.160271
-     1   0 0 1     -0.272022      0.000000      4.102195
-
-     2   2 0 0    -20.389106      0.000000     12.684287
-     2   1 1 0      2.784712      0.000000    -56.751374
-     2   1 0 1      0.011260      0.000000     -0.043723
-     2   0 2 0    -41.839439      0.000000    472.637674
-     2   0 1 1     -0.079255      0.000000      4.078107
-     2   0 0 2    -20.043957      0.000000      6.551334
-
-
- Parallel integral file used       4 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.282691   2.175824  -0.069511    0.009426  -0.049108   0.004109
-   2 F      -0.493017   5.011439   0.284012    0.009696   0.036939   0.025327
-   3 H       0.727221   1.877575   1.566213   -0.020058   0.028334  -0.026714
-   4 H       0.754567   1.664640  -1.746896    0.000241  -0.011352  -0.001309
-   5 H      -2.099058   1.256187  -0.066241    0.001314  -0.010506  -0.001606
-   6 Cl      0.515235  -3.517414   0.130004   -0.000620   0.005694   0.000194
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
-                 ----------------------------------------
- neb: finished bead                     2
- neb: final energy  -595.74963508076246     
- neb: running bead                     3
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.31650451    2.02210900   -0.16293963     2.000
-     2   -0.33050880    5.09295684    0.58489144     1.720
-     3    0.64181516    1.94728665    1.44413596     1.300
-     4    0.71594650    1.56387783   -1.85313702     1.300
-     5   -2.15476122    1.15846360   -0.17270077     1.300
-     6    0.56626939   -3.31644249    0.25733097     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   177 )     177
-    2 (     24,   386 )     386
-    3 (      8,   116 )     116
-    4 (     10,   141 )     141
-    5 (     14,   135 )     135
-    6 (     28,   502 )     502
- number of -cosmo- surface points =      102
- molecular surface =     90.754 angstrom**2
- molecular volume  =     56.065 angstrom**3
- G(cav/disp)       =      1.314 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at      56.8s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at      56.8s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 103 long, buffer is 102
-rtdb_seq_get: "cosmo:qrawe" is 103 long, buffer is 102
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.892D+04 #integrals = 1.691D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7098285385  3.13D-02  6.80D-03     55.9
-                 2     -595.7099138021  1.09D-03  4.61D-04     55.9
-                 3     -595.7099143741  1.14D-04  6.47D-05     56.0
-                 4     -595.7099143424  1.70D-05  8.28D-06     56.1
-                 5     -595.7099143073  1.74D-06  6.56D-07     56.1
-                 6     -595.7099142980  1.81D-07  1.08D-07     56.2
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7099142980
- (electrostatic) solvation energy =       595.7099142980 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.709914297958
-      One-electron energy =  -1000.357143982973
-      Two-electron energy =    317.846106810791
- Nuclear repulsion energy =     80.275663586916
-             COSMO energy =      6.525459287308
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9756
-    2  -26.0544
-    3  -11.2295
-    4  -10.3645
-    5   -7.8274
-    6   -7.8273
-    7   -7.8273
-    8   -1.4461
-    9   -0.9595
-   10   -0.9307
-   11   -0.6463
-   12   -0.6104
-   13   -0.5332
-   14   -0.5119
-   15   -0.4976
-   16   -0.3654
-   17   -0.3651
-   18   -0.3603
-   19    0.2292
-   20    0.3108
-   21    0.3594
-   22    0.3800
-   23    0.7378
-   24    0.8573
-   25    0.8636
-   26    0.8929
-   27    0.9353
-   28    0.9501
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.446076D+00
-              MO Center= -1.7D-01,  2.6D+00,  2.9D-01, r^2= 4.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.791473  2 F  s                 10     -0.248834  2 F  s          
-    11      0.237613  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.594696D-01
-              MO Center=  7.3D-02, -2.9D-01,  4.7D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.413523  1 C  s                 30      0.383131  6 Cl s          
-    34      0.377655  6 Cl s                 26     -0.318573  6 Cl s          
-     2      0.157271  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.307266D-01
-              MO Center=  9.5D-02, -4.0D-01,  6.2D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.419390  1 C  s                 34     -0.421195  6 Cl s          
-    30     -0.400537  6 Cl s                 26      0.339060  6 Cl s          
-     2      0.156147  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.463464D-01
-              MO Center= -1.3D-01,  1.4D+00,  5.3D-02, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.305556  1 C  pz                 9      0.223918  1 C  pz         
-    19      0.214918  3 H  s                 17     -0.173396  2 F  py         
-     3      0.171333  1 C  px                18      0.156158  2 F  pz         
-    13     -0.152785  2 F  py         
-
- Vector   12  Occ=2.000000D+00  E=-6.103969D-01
-              MO Center= -2.3D-01,  1.4D+00, -1.2D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.292318  1 C  px                 7      0.261731  1 C  px         
-    16      0.239106  2 F  px                12      0.219230  2 F  px         
-    21      0.188060  4 H  s                 23     -0.185724  5 H  s          
-     5     -0.173551  1 C  pz                 9     -0.155420  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-5.332482D-01
-              MO Center= -1.7D-01,  2.3D+00,  2.4D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.417432  2 F  pz                14      0.357876  2 F  pz         
-    17      0.282825  2 F  py                13      0.236529  2 F  py         
-    16      0.198163  2 F  px                 4     -0.180200  1 C  py         
-     8     -0.174787  1 C  py                12      0.170737  2 F  px         
-
- Vector   14  Occ=2.000000D+00  E=-5.119321D-01
-              MO Center= -2.1D-01,  2.2D+00,  1.3D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.469881  2 F  px                12      0.402104  2 F  px         
-    18     -0.267797  2 F  pz                14     -0.229110  2 F  pz         
-     3     -0.185055  1 C  px                22     -0.164615  4 H  s          
-    24      0.164742  5 H  s          
-
- Vector   15  Occ=2.000000D+00  E=-4.975730D-01
-              MO Center= -1.1D-01,  2.1D+00,  2.7D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.392278  2 F  py                13      0.327277  2 F  py         
-    18     -0.276785  2 F  pz                14     -0.238022  2 F  pz         
-    16     -0.214616  2 F  px                 5      0.193697  1 C  pz         
-    12     -0.183187  2 F  px                19      0.179733  3 H  s          
-
- Vector   16  Occ=2.000000D+00  E=-3.653603D-01
-              MO Center=  3.0D-01, -1.7D+00,  1.4D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.559727  6 Cl pz                33      0.531412  6 Cl pz         
-    29     -0.254201  6 Cl pz                35      0.157359  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.650651D-01
-              MO Center=  3.0D-01, -1.7D+00,  1.3D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.557189  6 Cl px                31      0.529457  6 Cl px         
-    27     -0.253210  6 Cl px                37     -0.155460  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.603073D-01
-              MO Center=  2.9D-01, -1.6D+00,  1.4D-01, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.573767  6 Cl py                32      0.546146  6 Cl py         
-    28     -0.260888  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 2.292067D-01
-              MO Center= -1.9D-01,  1.4D+00, -4.8D-02, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.709327  1 C  py                17      0.425987  2 F  py         
-     4      0.386133  1 C  py                15     -0.371235  2 F  s          
-    20      0.364797  3 H  s                 13      0.260690  2 F  py         
-     9     -0.240080  1 C  pz                 7     -0.233014  1 C  px         
-
- Vector   20  Occ=0.000000D+00  E= 3.107884D-01
-              MO Center= -2.5D-01,  7.3D-01, -3.5D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.251517  1 C  s                 22     -1.269835  4 H  s          
-    24     -1.244647  5 H  s                 20     -0.802314  3 H  s          
-     8     -0.470530  1 C  py                 9     -0.219173  1 C  pz         
-     1     -0.159212  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.594198D-01
-              MO Center= -3.8D-01,  7.3D-01, -5.0D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.505806  5 H  s                 22      1.491251  4 H  s          
-     7     -1.187783  1 C  px                 9      0.704977  1 C  pz         
-     3     -0.270411  1 C  px                 8     -0.164588  1 C  py         
-     5      0.159946  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.800176D-01
-              MO Center=  2.6D-01,  9.8D-01,  6.4D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.232218  3 H  s                  9     -1.332629  1 C  pz         
-     7     -0.748115  1 C  px                 6     -0.738848  1 C  s          
-    24     -0.687651  5 H  s                 22     -0.658241  4 H  s          
-     8     -0.354388  1 C  py                 5     -0.227394  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.377811D-01
-              MO Center=  3.0D-01, -1.7D+00,  1.3D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.749191  6 Cl s                 34     -1.601527  6 Cl s          
-    26     -0.420201  6 Cl s                  6     -0.355946  1 C  s          
-     4     -0.241733  1 C  py                36      0.181801  6 Cl py         
-    32     -0.180015  6 Cl py                 8      0.173002  1 C  py         
-    20      0.150309  3 H  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.572547D-01
-              MO Center=  1.2D-01, -9.9D-01,  9.9D-03, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.991301  6 Cl pz                37     -0.905383  6 Cl pz         
-     9     -0.830559  1 C  pz                 7     -0.342210  1 C  px         
-    19      0.328861  3 H  s                 20      0.330368  3 H  s          
-    31      0.328500  6 Cl px                 5      0.300359  1 C  pz         
-    35     -0.300524  6 Cl px                29     -0.288985  6 Cl pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.636452D-01
-              MO Center=  2.4D-01, -1.2D+00,  1.1D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.037817  6 Cl px                35     -0.954056  6 Cl px         
-     7     -0.611332  1 C  px                33     -0.399111  6 Cl pz         
-    37      0.366748  6 Cl pz                27     -0.302012  6 Cl px         
-    23     -0.272386  5 H  s                  3      0.228310  1 C  px         
-    21      0.229235  4 H  s                 24     -0.179410  5 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 8.928760D-01
-              MO Center=  2.1D-01, -1.2D+00,  9.8D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.060485  6 Cl py                36     -0.950209  6 Cl py         
-     4     -0.390950  1 C  py                 6     -0.323905  1 C  s          
-    28     -0.309583  6 Cl py                 8      0.281296  1 C  py         
-    31     -0.268079  6 Cl px                35      0.245095  6 Cl px         
-    33     -0.187462  6 Cl pz                37      0.173353  6 Cl pz         
-
- Vector   27  Occ=0.000000D+00  E= 9.352614D-01
-              MO Center= -1.1D-01,  3.1D-01, -1.7D-01, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.132914  1 C  pz                 7      0.717836  1 C  px         
-     5     -0.561925  1 C  pz                33      0.532440  6 Cl pz         
-    37     -0.530936  6 Cl pz                19     -0.424346  3 H  s          
-     3     -0.375343  1 C  px                31      0.303660  6 Cl px         
-    35     -0.303271  6 Cl px                23      0.276458  5 H  s          
-
- Vector   28  Occ=0.000000D+00  E= 9.500570D-01
-              MO Center= -5.7D-02,  6.5D-01,  4.9D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.062729  1 C  px                 9     -0.699018  1 C  pz         
-     3     -0.590841  1 C  px                21     -0.459189  4 H  s          
-    35     -0.447185  6 Cl px                31      0.439038  6 Cl px         
-    23      0.430840  5 H  s                  5      0.384859  1 C  pz         
-    37      0.300644  6 Cl pz                33     -0.296309  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.12931246 y =   0.14142955 z =   0.25465800
-
- moments of inertia (a.u.)
- ------------------
-         942.977969102720         106.720453449429           0.258009965352
-         106.720453449429          29.200299028987         -20.022910443622
-           0.258009965352         -20.022910443622         951.673637069639
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.30   1.99  0.40  1.50  1.07  1.34
-    2 F    9     9.48   1.98  0.44  2.43  1.55  3.07
-    3 H    1     0.73   0.53  0.20
-    4 H    1     0.76   0.48  0.28
-    5 H    1     0.76   0.48  0.28
-    6 Cl  17    17.97   2.00  1.96  5.91  1.04  2.94  1.00  3.13
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.529490      0.000000      3.955974
-     1   0 1 0      1.663675      0.000000      6.259371
-     1   0 0 1     -0.605376      0.000000      8.079310
-
-     2   2 0 0    -20.244803      0.000000     12.602915
-     2   1 1 0      2.646715      0.000000    -51.042202
-     2   1 0 1     -0.029472      0.000000      1.019088
-     2   0 2 0    -42.208746      0.000000    452.536554
-     2   0 1 1     -0.466897      0.000000     10.038354
-     2   0 0 2    -20.052417      0.000000      9.913376
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.316505   2.022109  -0.162940    0.020523  -0.065535   0.020498
-   2 F      -0.330509   5.092957   0.584891    0.017713   0.049511   0.042509
-   3 H       0.641815   1.947287   1.444136   -0.040028   0.041901  -0.058353
-   4 H       0.715946   1.563878  -1.853137   -0.000807  -0.017900  -0.001156
-   5 H      -2.154761   1.158464  -0.172701    0.003631  -0.016743  -0.003790
-   6 Cl      0.566269  -3.316442   0.257331   -0.001032   0.008765   0.000293
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
-                 ----------------------------------------
- neb: finished bead                     3
- neb: final energy  -595.70991429795822     
- neb: running bead                     4
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.34390480    1.83698884   -0.25302792     2.000
-     2   -0.17471207    5.19320368    0.87899753     1.720
-     3    0.55466545    2.03756663    1.32329797     1.300
-     4    0.68155197    1.46648714   -1.95308298     1.300
-     5   -2.20754161    1.06386351   -0.27166741     1.300
-     6    0.61219757   -3.12985837    0.37306376     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   174 )     174
-    2 (     24,   408 )     408
-    3 (      8,    91 )      91
-    4 (     11,   145 )     145
-    5 (     14,   137 )     137
-    6 (     28,   487 )     487
- number of -cosmo- surface points =      103
- molecular surface =     89.928 angstrom**2
- molecular volume  =     55.522 angstrom**3
- G(cav/disp)       =      1.310 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at      57.8s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at      57.8s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.913D+04 #integrals = 1.723D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6613692436  2.07D-02  5.62D-03     56.8
-                 2     -595.6614099546  4.65D-04  2.61D-04     56.8
-                 3     -595.6614105834  7.53D-05  3.75D-05     56.9
-                 4     -595.6614105072  1.17D-05  4.92D-06     57.0
-                 5     -595.6614104446  1.70D-06  9.20D-07     57.1
-                 6     -595.6614104836  3.48D-07  1.96D-07     57.1
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6614104836
- (electrostatic) solvation energy =       595.6614104836 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.661410483554
-      One-electron energy =  -1000.079854644006
-      Two-electron energy =    317.866634335479
- Nuclear repulsion energy =     80.051189364700
-             COSMO energy =      6.500620460272
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9825
-    2  -25.9962
-    3  -11.2412
-    4  -10.3715
-    5   -7.8344
-    6   -7.8340
-    7   -7.8340
-    8   -1.3872
-    9   -0.9737
-   10   -0.9335
-   11   -0.6542
-   12   -0.6089
-   13   -0.4827
-   14   -0.4823
-   15   -0.4558
-   16   -0.3706
-   17   -0.3701
-   18   -0.3603
-   19    0.1625
-   20    0.3081
-   21    0.3543
-   22    0.3885
-   23    0.7396
-   24    0.8448
-   25    0.8542
-   26    0.9145
-   27    0.9342
-   28    0.9413
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.387248D+00
-              MO Center= -9.2D-02,  2.7D+00,  4.5D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.803342  2 F  s                 10     -0.250703  2 F  s          
-    11      0.237443  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.737267D-01
-              MO Center=  5.5D-02, -1.9D-01,  3.6D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.431568  1 C  s                 30      0.367253  6 Cl s          
-    34      0.351469  6 Cl s                 26     -0.303035  6 Cl s          
-     2      0.170534  1 C  s                  1     -0.154909  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.335218D-01
-              MO Center=  1.2D-01, -5.1D-01,  8.2D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34     -0.442255  6 Cl s                 30     -0.416745  6 Cl s          
-     6      0.403482  1 C  s                 26      0.353397  6 Cl s          
-     2      0.157632  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.541947D-01
-              MO Center= -1.3D-01,  1.1D+00,  9.6D-03, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.338198  1 C  pz                19      0.244897  3 H  s          
-     9      0.235092  1 C  pz                 3      0.189197  1 C  px         
-    17     -0.150401  2 F  py         
-
- Vector   12  Occ=2.000000D+00  E=-6.089068D-01
-              MO Center= -2.6D-01,  9.3D-01, -2.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.337941  1 C  px                 7      0.264156  1 C  px         
-    21      0.224096  4 H  s                 23     -0.221024  5 H  s          
-     5     -0.200957  1 C  pz                22      0.159791  4 H  s          
-     9     -0.156991  1 C  pz                24     -0.157095  5 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.826963D-01
-              MO Center= -1.1D-01,  2.6D+00,  4.1D-01, r^2= 7.5D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.542914  2 F  px                12      0.459702  2 F  px         
-    18     -0.265801  2 F  pz                14     -0.224987  2 F  pz         
-
- Vector   14  Occ=2.000000D+00  E=-4.823112D-01
-              MO Center= -9.1D-02,  2.6D+00,  4.2D-01, r^2= 8.7D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.530946  2 F  pz                14      0.450136  2 F  pz         
-    16      0.261785  2 F  px                12      0.222040  2 F  px         
-     6     -0.164090  1 C  s          
-
- Vector   15  Occ=2.000000D+00  E=-4.557818D-01
-              MO Center= -5.4D-02,  1.9D+00,  3.3D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.497318  2 F  py                13      0.413792  2 F  py         
-     8     -0.201057  1 C  py                32      0.161469  6 Cl py         
-
- Vector   16  Occ=2.000000D+00  E=-3.705940D-01
-              MO Center=  3.2D-01, -1.6D+00,  2.0D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.537624  6 Cl pz                33      0.514568  6 Cl pz         
-    29     -0.245705  6 Cl pz                35      0.214543  6 Cl px         
-    31      0.205206  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.701314D-01
-              MO Center=  3.2D-01, -1.6D+00,  2.0D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.533482  6 Cl px                31      0.511352  6 Cl px         
-    27     -0.244071  6 Cl px                37     -0.215574  6 Cl pz         
-    33     -0.206610  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.603397D-01
-              MO Center=  2.8D-01, -1.1D+00,  2.3D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.555496  6 Cl py                32      0.520592  6 Cl py         
-    28     -0.249070  6 Cl py                17     -0.208730  2 F  py         
-    13     -0.166063  2 F  py         
-
- Vector   19  Occ=0.000000D+00  E= 1.625203D-01
-              MO Center= -1.9D-01,  1.3D+00, -6.8D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.649107  1 C  py                 4      0.416421  1 C  py         
-    17      0.342268  2 F  py                15     -0.239694  2 F  s          
-    13      0.225547  2 F  py                 6      0.178149  1 C  s          
-     7     -0.177967  1 C  px                18      0.170058  2 F  pz         
-    36      0.163371  6 Cl py                 9     -0.158325  1 C  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.081107D-01
-              MO Center= -3.2D-01,  6.7D-01, -4.8D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.200884  1 C  s                 22     -1.316456  4 H  s          
-    24     -1.289789  5 H  s                 20     -0.618445  3 H  s          
-     8     -0.422760  1 C  py                 9     -0.324441  1 C  pz         
-     1     -0.153235  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.542514D-01
-              MO Center= -4.0D-01,  6.7D-01, -5.7D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.524795  5 H  s                 22      1.513855  4 H  s          
-     7     -1.200081  1 C  px                 9      0.717436  1 C  pz         
-     3     -0.266752  1 C  px                 8     -0.165142  1 C  py         
-     5      0.158315  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.885428D-01
-              MO Center=  2.8D-01,  1.0D+00,  6.9D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.455870  3 H  s                  9     -1.379668  1 C  pz         
-     6     -0.947569  1 C  s                  7     -0.781922  1 C  px         
-    24     -0.633830  5 H  s                 22     -0.585727  4 H  s          
-     8     -0.361840  1 C  py                 5     -0.207429  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.396005D-01
-              MO Center=  3.5D-01, -1.7D+00,  2.2D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.752594  6 Cl s                 34     -1.606094  6 Cl s          
-    26     -0.420199  6 Cl s                  6     -0.335950  1 C  s          
-    32     -0.244360  6 Cl py                36      0.238341  6 Cl py         
-     4     -0.188610  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.447653D-01
-              MO Center=  8.1D-02, -7.7D-01, -6.3D-03, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.927924  1 C  pz                33     -0.906383  6 Cl pz         
-    37      0.814360  6 Cl pz                 7      0.412638  1 C  px         
-    20     -0.371838  3 H  s                 19     -0.363295  3 H  s          
-     5     -0.348369  1 C  pz                31     -0.341021  6 Cl px         
-    35      0.307131  6 Cl px                29      0.265140  6 Cl pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.542229D-01
-              MO Center=  2.4D-01, -9.7D-01,  1.4D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.972710  6 Cl px                35     -0.883753  6 Cl px         
-     7     -0.687637  1 C  px                33     -0.428322  6 Cl pz         
-    37      0.389401  6 Cl pz                23     -0.298181  5 H  s          
-     3      0.282532  1 C  px                27     -0.283734  6 Cl px         
-    21      0.266680  4 H  s                  9      0.250399  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 9.145018D-01
-              MO Center=  2.3D-01, -1.1D+00,  1.4D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.998579  6 Cl py                36     -0.924348  6 Cl py         
-    33     -0.386429  6 Cl pz                37      0.373613  6 Cl pz         
-    31     -0.367308  6 Cl px                35      0.350703  6 Cl px         
-     9     -0.307159  1 C  pz                 6     -0.304923  1 C  s          
-    28     -0.289104  6 Cl py                19      0.268098  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.341545D-01
-              MO Center= -5.3D-02, -3.4D-02, -1.6D-01, r^2= 3.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.021694  1 C  pz                 7      0.741564  1 C  px         
-    36     -0.536119  6 Cl py                32      0.529261  6 Cl py         
-    37     -0.503761  6 Cl pz                33      0.494448  6 Cl pz         
-     5     -0.489102  1 C  pz                 3     -0.377628  1 C  px         
-    23      0.328966  5 H  s                 19     -0.325784  3 H  s          
-
- Vector   28  Occ=0.000000D+00  E= 9.413344D-01
-              MO Center= -3.9D-02,  3.8D-01,  5.1D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.987835  1 C  px                 9     -0.744628  1 C  pz         
-     3     -0.545833  1 C  px                35     -0.524601  6 Cl px         
-    31      0.506697  6 Cl px                21     -0.446757  4 H  s          
-     5      0.402142  1 C  pz                37      0.390999  6 Cl pz         
-    23      0.383883  5 H  s                 33     -0.380010  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.18818201 y =   0.22992279 z =   0.37396789
-
- moments of inertia (a.u.)
- ------------------
-         915.618587643697          95.027679927498          -1.260531211348
-          95.027679927498          34.700515348998         -33.922983666477
-          -1.260531211348         -33.922983666477         917.620952839385
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.33   1.99  0.42  1.47  1.09  1.36
-    2 F    9     9.55   1.98  0.44  2.43  1.56  3.14
-    3 H    1     0.70   0.53  0.17
-    4 H    1     0.74   0.48  0.26
-    5 H    1     0.73   0.48  0.25
-    6 Cl  17    17.94   2.00  1.96  5.91  1.05  2.94  0.99  3.10
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.663463      0.000000      5.800197
-     1   0 1 0      0.913871      0.000000      9.121091
-     1   0 0 1     -1.005602      0.000000     11.833442
-
-     2   2 0 0    -20.035974      0.000000     13.001108
-     2   1 1 0      2.359017      0.000000    -44.748761
-     2   1 0 1     -0.115948      0.000000      3.025147
-     2   0 2 0    -43.747828      0.000000    436.937744
-     2   0 1 1     -1.401007      0.000000     17.987757
-     2   0 0 2    -20.190301      0.000000     15.343324
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.343905   1.836989  -0.253028    0.030165  -0.036096   0.045333
-   2 F      -0.174712   5.193204   0.878998    0.018949   0.036765   0.041316
-   3 H       0.554665   2.037567   1.323298   -0.053097   0.027502  -0.084867
-   4 H       0.681552   1.466487  -1.953083   -0.002704  -0.019563   0.002029
-   5 H      -2.207542   1.063864  -0.271667    0.007883  -0.017873  -0.004163
-   6 Cl      0.612198  -3.129858   0.373064   -0.001196   0.009266   0.000352
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     4
- neb: final energy  -595.66141048355416     
- neb: running bead                     5
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.36483825    1.63794303   -0.33431080     2.000
-     2   -0.02112509    5.29513523    1.16896276     1.720
-     3    0.46251612    2.14028249    1.19620415     1.300
-     4    0.64798158    1.37147820   -2.04792381     1.300
-     5   -2.25671066    0.97187004   -0.36678777     1.300
-     6    0.65443282   -2.94845757    0.48143643     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   182 )     182
-    2 (     25,   423 )     423
-    3 (      8,    65 )      65
-    4 (     11,   148 )     148
-    5 (     14,   142 )     142
-    6 (     28,   483 )     483
- number of -cosmo- surface points =      107
- molecular surface =     90.501 angstrom**2
- molecular volume  =     55.956 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at      58.7s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at      58.7s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42392
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.898D+04 #integrals = 1.752D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6289172327  2.06D-02  5.12D-03     57.7
-                 2     -595.6289535416  6.11D-04  4.44D-04     57.8
-                 3     -595.6289539375  9.87D-05  7.40D-05     57.9
-                 4     -595.6289540673  1.38D-05  7.67D-06     58.0
-                 5     -595.6289538598  1.76D-06  1.33D-06     58.1
-                 6     -595.6289539409  5.72D-07  2.60D-07     58.1
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6289539409
- (electrostatic) solvation energy =       595.6289539409 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.628953940921
-      One-electron energy =  -1000.281025694732
-      Two-electron energy =    318.093671470046
- Nuclear repulsion energy =     80.089502753165
-             COSMO energy =      6.468897530600
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9997
-    2  -25.9171
-    3  -11.2504
-    4  -10.3888
-    5   -7.8519
-    6   -7.8510
-    7   -7.8510
-    8   -1.3240
-    9   -0.9940
-   10   -0.9387
-   11   -0.6627
-   12   -0.6206
-   13   -0.4276
-   14   -0.4271
-   15   -0.4200
-   16   -0.3830
-   17   -0.3824
-   18   -0.3567
-   19    0.1203
-   20    0.3039
-   21    0.3491
-   22    0.4115
-   23    0.7383
-   24    0.8297
-   25    0.8405
-   26    0.9242
-   27    0.9334
-   28    0.9347
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.324028D+00
-              MO Center= -1.2D-02,  2.8D+00,  6.1D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.813583  2 F  s                 10     -0.251507  2 F  s          
-    11      0.233844  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.939835D-01
-              MO Center=  7.9D-02, -3.3D-01,  4.6D-02, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.415818  1 C  s                 30      0.394401  6 Cl s          
-    34      0.365179  6 Cl s                 26     -0.322708  6 Cl s          
-     2      0.164191  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.386887D-01
-              MO Center=  9.3D-02, -3.5D-01,  6.2D-02, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.434287  1 C  s                 34     -0.425849  6 Cl s          
-    30     -0.396915  6 Cl s                 26      0.336636  6 Cl s          
-     2      0.174014  1 C  s                  1     -0.153860  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.627106D-01
-              MO Center= -1.3D-01,  9.9D-01, -3.1D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.351077  1 C  pz                19      0.255759  3 H  s          
-     9      0.248018  1 C  pz                 3      0.193657  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.206125D-01
-              MO Center= -2.8D-01,  7.6D-01, -3.7D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.350950  1 C  px                 7      0.258460  1 C  px         
-    21      0.233163  4 H  s                 23     -0.229394  5 H  s          
-     5     -0.209135  1 C  pz                22      0.163867  4 H  s          
-    24     -0.160132  5 H  s                  9     -0.153956  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.276228D-01
-              MO Center= -1.4D-02,  2.8D+00,  6.0D-01, r^2= 5.5D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.527629  2 F  px                12      0.434289  2 F  px         
-    18     -0.333123  2 F  pz                14     -0.274142  2 F  pz         
-
- Vector   14  Occ=2.000000D+00  E=-4.271326D-01
-              MO Center=  4.9D-02,  1.6D+00,  4.6D-01, r^2= 4.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.418353  2 F  pz                14      0.345053  2 F  pz         
-    16      0.256345  2 F  px                32      0.251337  6 Cl py         
-    36      0.223888  6 Cl py                12      0.211731  2 F  px         
-     8     -0.208969  1 C  py                 6     -0.155029  1 C  s          
-
- Vector   15  Occ=2.000000D+00  E=-4.200319D-01
-              MO Center=  4.3D-02,  1.8D+00,  4.8D-01, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.426225  2 F  py                13      0.353625  2 F  py         
-    18     -0.240128  2 F  pz                32      0.235093  6 Cl py         
-    36      0.232179  6 Cl py                16     -0.209870  2 F  px         
-    14     -0.198898  2 F  pz                12     -0.173924  2 F  px         
-
- Vector   16  Occ=2.000000D+00  E=-3.829627D-01
-              MO Center=  3.4D-01, -1.5D+00,  2.6D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.522205  6 Cl pz                33      0.510637  6 Cl pz         
-    29     -0.242689  6 Cl pz                35      0.226768  6 Cl px         
-    31      0.221378  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.824034D-01
-              MO Center=  3.4D-01, -1.5D+00,  2.5D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.519200  6 Cl px                31      0.508843  6 Cl px         
-    27     -0.241679  6 Cl px                37     -0.232473  6 Cl pz         
-    33     -0.227823  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.567495D-01
-              MO Center=  1.9D-01,  3.5D-01,  4.1D-01, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.453772  6 Cl py                32      0.411430  6 Cl py         
-    17     -0.382636  2 F  py                13     -0.306870  2 F  py         
-    28     -0.197184  6 Cl py                18     -0.171451  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.202795D-01
-              MO Center= -1.6D-01,  9.5D-01, -9.7D-02, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.669959  1 C  py                 4      0.427373  1 C  py         
-    36      0.256036  6 Cl py                17      0.232425  2 F  py         
-    32      0.174744  6 Cl py                 7     -0.168422  1 C  px         
-    13      0.158576  2 F  py                18      0.155737  2 F  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.039026D-01
-              MO Center= -3.8D-01,  6.1D-01, -6.1D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.139635  1 C  s                 22     -1.369100  4 H  s          
-    24     -1.330264  5 H  s                  9     -0.456962  1 C  pz         
-    20     -0.400210  3 H  s                  8     -0.331832  1 C  py         
-     7     -0.196757  1 C  px                 1     -0.151060  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.491190D-01
-              MO Center= -4.4D-01,  6.2D-01, -6.2D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.554804  5 H  s                 22      1.525842  4 H  s          
-     7     -1.224592  1 C  px                 9      0.716969  1 C  pz         
-     3     -0.264373  1 C  px                 8     -0.167980  1 C  py         
-     5      0.154458  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 4.115346D-01
-              MO Center=  2.9D-01,  1.1D+00,  7.1D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.615651  3 H  s                  9     -1.380525  1 C  pz         
-     6     -1.168172  1 C  s                  7     -0.758702  1 C  px         
-    24     -0.546824  5 H  s                 22     -0.505685  4 H  s          
-     8     -0.483144  1 C  py                 5     -0.190684  1 C  pz         
-    15     -0.172006  2 F  s          
-
- Vector   23  Occ=0.000000D+00  E= 7.383107D-01
-              MO Center=  4.0D-01, -1.7D+00,  3.1D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.744515  6 Cl s                 34     -1.609315  6 Cl s          
-    26     -0.415300  6 Cl s                 32     -0.305798  6 Cl py         
-     6     -0.303556  1 C  s                 36      0.283346  6 Cl py         
-
- Vector   24  Occ=0.000000D+00  E= 8.297462D-01
-              MO Center=  1.0D-01, -7.4D-01,  3.3D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.888588  1 C  pz                33     -0.879525  6 Cl pz         
-    37      0.776794  6 Cl pz                 7      0.392304  1 C  px         
-    19     -0.366443  3 H  s                  5     -0.347146  1 C  pz         
-    20     -0.347892  3 H  s                 31     -0.345382  6 Cl px         
-    32     -0.321228  6 Cl py                35      0.304851  6 Cl px         
-
- Vector   25  Occ=0.000000D+00  E= 8.405038D-01
-              MO Center=  2.4D-01, -8.5D-01,  1.7D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.943517  6 Cl px                35     -0.846719  6 Cl px         
-     7     -0.700801  1 C  px                33     -0.434937  6 Cl pz         
-    37      0.391398  6 Cl pz                 3      0.304350  1 C  px         
-    23     -0.300551  5 H  s                  9      0.286965  1 C  pz         
-    21      0.278530  4 H  s                 27     -0.275622  6 Cl px         
-
- Vector   26  Occ=0.000000D+00  E= 9.242369D-01
-              MO Center=  2.4D-01, -1.0D+00,  1.5D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.955711  6 Cl py                36     -0.959728  6 Cl py         
-    37      0.453729  6 Cl pz                33     -0.445350  6 Cl pz         
-    35      0.437744  6 Cl px                31     -0.429970  6 Cl px         
-    34     -0.372323  6 Cl s                 30      0.357057  6 Cl s          
-     8     -0.332402  1 C  py                19      0.325165  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.334266D-01
-              MO Center=  3.4D-02,  6.2D-02, -1.2D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.184475  1 C  px                 3     -0.612929  1 C  px         
-    36     -0.555460  6 Cl py                35     -0.546947  6 Cl px         
-    31      0.514378  6 Cl px                32      0.513621  6 Cl py         
-    23      0.495455  5 H  s                  9      0.448919  1 C  pz         
-    19     -0.213051  3 H  s                 34     -0.210957  6 Cl s          
-
- Vector   28  Occ=0.000000D+00  E= 9.347399D-01
-              MO Center= -1.2D-01,  1.1D-01,  1.6D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.216404  1 C  pz                37     -0.631083  6 Cl pz         
-     5     -0.610292  1 C  pz                33      0.596335  6 Cl pz         
-    21      0.493026  4 H  s                  7     -0.409845  1 C  px         
-    35      0.312315  6 Cl px                36     -0.299944  6 Cl py         
-    31     -0.287371  6 Cl px                32      0.264808  6 Cl py         
-
-
- center of mass
- --------------
- x =   0.24568780 y =   0.31408509 z =   0.48997787
-
- moments of inertia (a.u.)
- ------------------
-         894.185153701264          82.411811934461          -3.761226479318
-          82.411811934461          42.837623695888         -50.160528690186
-          -3.761226479318         -50.160528690186         887.725938666211
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.35   1.99  0.44  1.45  1.11  1.36
-    2 F    9     9.68   1.98  0.43  2.45  1.57  3.25
-    3 H    1     0.67   0.52  0.15
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.71   0.48  0.23
-    6 Cl  17    17.87   2.00  1.96  5.91  1.06  2.94  0.98  3.03
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.799530      0.000000      7.599990
-     1   0 1 0     -0.204747      0.000000     11.843727
-     1   0 0 1     -1.489586      0.000000     15.480712
-
-     2   2 0 0    -19.780078      0.000000     13.810002
-     2   1 1 0      1.709973      0.000000    -37.709515
-     2   1 0 1     -0.254529      0.000000      5.919699
-     2   0 2 0    -46.239772      0.000000    423.637386
-     2   0 1 1     -3.181507      0.000000     27.686500
-     2   0 0 2    -20.580633      0.000000     22.668555
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.364838   1.637943  -0.334311    0.032149   0.025711   0.063254
-   2 F      -0.021125   5.295135   1.168963    0.012291   0.015319   0.025292
-   3 H       0.462516   2.140282   1.196204   -0.052455  -0.010635  -0.093267
-   4 H       0.647982   1.371478  -2.047924   -0.003217  -0.017610   0.006031
-   5 H      -2.256711   0.971870  -0.366788    0.011543  -0.015849  -0.002210
-   6 Cl      0.654433  -2.948458   0.481436   -0.000310   0.003064   0.000900
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     5
- neb: final energy  -595.62895394092118     
- neb: running bead                     6
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.38390230    1.45015375   -0.40951067     2.000
-     2    0.13543451    5.38675682    1.46207559     1.720
-     3    0.36408314    2.24172879    1.05833022     1.300
-     4    0.61218482    1.27308232   -2.14116501     1.300
-     5   -2.30191969    0.87746370   -0.46304170     1.300
-     6    0.69637604   -2.76093396    0.59089253     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   187 )     187
-    2 (     26,   446 )     446
-    3 (      7,    41 )      41
-    4 (     12,   152 )     152
-    5 (     14,   141 )     141
-    6 (     28,   475 )     475
- number of -cosmo- surface points =      108
- molecular surface =     90.872 angstrom**2
- molecular volume  =     56.231 angstrom**3
- G(cav/disp)       =      1.314 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at      59.8s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at      59.8s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.893D+04 #integrals = 1.768D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6225270388  3.09D-02  9.65D-03     58.7
-                 2     -595.6226251888  1.65D-03  1.07D-03     58.8
-                 3     -595.6226273492  3.07D-04  1.89D-04     58.9
-                 4     -595.6226276378  5.92D-05  3.81D-05     59.0
-                 5     -595.6226276171  1.08D-05  6.52D-06     59.1
-                 6     -595.6226276391  8.28D-07  5.22D-07     59.1
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6226276391
- (electrostatic) solvation energy =       595.6226276391 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.622627639101
-      One-electron energy =  -1001.009806266016
-      Two-electron energy =    318.511607950952
- Nuclear repulsion energy =     80.454588598025
-             COSMO energy =      6.420982077937
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0244
-    2  -25.8506
-    3  -11.2462
-    4  -10.4138
-    5   -7.8770
-    6   -7.8756
-    7   -7.8756
-    8   -1.2732
-    9   -1.0165
-   10   -0.9395
-   11   -0.6574
-   12   -0.6231
-   13   -0.4230
-   14   -0.4008
-   15   -0.3996
-   16   -0.3786
-   17   -0.3739
-   18   -0.3446
-   19    0.1086
-   20    0.3027
-   21    0.3470
-   22    0.4485
-   23    0.7347
-   24    0.8174
-   25    0.8281
-   26    0.9130
-   27    0.9324
-   28    0.9371
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.273220D+00
-              MO Center=  7.1D-02,  2.8D+00,  7.6D-01, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.820202  2 F  s                 10     -0.251915  2 F  s          
-    11      0.230414  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.016463D+00
-              MO Center=  1.4D-01, -5.9D-01,  1.0D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.445842  6 Cl s                 34      0.401193  6 Cl s          
-     6      0.374015  1 C  s                 26     -0.362156  6 Cl s          
-
- Vector   10  Occ=2.000000D+00  E=-9.394714D-01
-              MO Center=  1.9D-02, -6.4D-02, -5.6D-03, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.497223  1 C  s                 34     -0.381200  6 Cl s          
-    30     -0.349461  6 Cl s                 26      0.295726  6 Cl s          
-     2      0.192143  1 C  s                  1     -0.172195  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.573628D-01
-              MO Center= -1.4D-01,  9.0D-01, -6.6D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.345875  1 C  pz                 9      0.255419  1 C  pz         
-    19      0.256268  3 H  s                  3      0.187601  1 C  px         
-     4      0.157686  1 C  py         
-
- Vector   12  Occ=2.000000D+00  E=-6.231343D-01
-              MO Center= -2.9D-01,  6.6D-01, -4.2D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.350121  1 C  px                 7      0.257413  1 C  px         
-    21      0.233868  4 H  s                 23     -0.228625  5 H  s          
-     5     -0.210336  1 C  pz                22      0.163046  4 H  s          
-    24     -0.159701  5 H  s                  9     -0.155261  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.229552D-01
-              MO Center=  2.4D-01, -5.3D-01,  2.9D-01, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.461344  6 Cl py                36      0.437640  6 Cl py         
-    28     -0.219619  6 Cl py                 8     -0.176171  1 C  py         
-    17      0.171174  2 F  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.008131D-01
-              MO Center=  3.6D-01, -1.4D+00,  3.2D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.492656  6 Cl pz                37      0.486915  6 Cl pz         
-    31      0.262092  6 Cl px                35      0.259130  6 Cl px         
-    29     -0.232500  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-3.996408D-01
-              MO Center=  3.6D-01, -1.4D+00,  3.1D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.495758  6 Cl px                35      0.489721  6 Cl px         
-    33     -0.275451  6 Cl pz                37     -0.272077  6 Cl pz         
-    27     -0.233782  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.785582D-01
-              MO Center=  7.1D-02,  2.8D+00,  7.6D-01, r^2= 5.5D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.548163  2 F  px                12      0.440184  2 F  px         
-    18     -0.316199  2 F  pz                14     -0.253936  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.739084D-01
-              MO Center=  7.7D-02,  2.7D+00,  7.5D-01, r^2= 9.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.470316  2 F  pz                14      0.376122  2 F  pz         
-    16      0.308198  2 F  px                17     -0.257690  2 F  py         
-    20      0.255839  3 H  s                 12      0.247975  2 F  px         
-    13     -0.216479  2 F  py                 6     -0.203641  1 C  s          
-
- Vector   18  Occ=2.000000D+00  E=-3.446311D-01
-              MO Center=  1.2D-01,  2.0D+00,  6.6D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.508428  2 F  py                13      0.408971  2 F  py         
-    36     -0.271737  6 Cl py                18      0.240531  2 F  pz         
-    32     -0.234637  6 Cl py                 6      0.190516  1 C  s          
-    14      0.189876  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.085835D-01
-              MO Center= -1.3D-01,  5.7D-01, -1.2D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.717213  1 C  py                 4      0.409848  1 C  py         
-    36      0.369080  6 Cl py                32      0.221634  6 Cl py         
-     7     -0.185840  1 C  px                 9     -0.159431  1 C  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.026729D-01
-              MO Center= -4.4D-01,  5.5D-01, -6.8D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.096486  1 C  s                 22     -1.373736  4 H  s          
-    24     -1.373381  5 H  s                  9     -0.541084  1 C  pz         
-     7     -0.276018  1 C  px                20     -0.268308  3 H  s          
-     8     -0.254239  1 C  py         
-
- Vector   21  Occ=0.000000D+00  E= 3.469626D-01
-              MO Center= -4.5D-01,  5.7D-01, -6.8D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.548069  4 H  s                 24     -1.550580  5 H  s          
-     7     -1.242176  1 C  px                 9      0.722413  1 C  pz         
-     3     -0.259061  1 C  px                 8     -0.166068  1 C  py         
-     5      0.151061  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 4.485041D-01
-              MO Center=  2.5D-01,  1.2D+00,  6.6D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.693905  3 H  s                  9     -1.346530  1 C  pz         
-     6     -1.304003  1 C  s                  7     -0.701919  1 C  px         
-     8     -0.679806  1 C  py                24     -0.478899  5 H  s          
-    22     -0.449286  4 H  s                 15     -0.286827  2 F  s          
-    17      0.254351  2 F  py                 5     -0.181625  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.346676D-01
-              MO Center=  4.5D-01, -1.7D+00,  4.0D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.729520  6 Cl s                 34     -1.617733  6 Cl s          
-    26     -0.406631  6 Cl s                 32     -0.362702  6 Cl py         
-    36      0.313519  6 Cl py                 6     -0.273662  1 C  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.174409D-01
-              MO Center=  1.7D-01, -8.0D-01,  1.2D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.877897  6 Cl pz                37     -0.766868  6 Cl pz         
-     9     -0.737594  1 C  pz                32      0.406984  6 Cl py         
-    36     -0.375336  6 Cl py                31      0.358347  6 Cl px         
-     8     -0.356323  1 C  py                19      0.351329  3 H  s          
-     7     -0.320000  1 C  px                35     -0.309945  6 Cl px         
-
- Vector   25  Occ=0.000000D+00  E= 8.280917D-01
-              MO Center=  2.6D-01, -8.9D-01,  2.1D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.954940  6 Cl px                35     -0.854274  6 Cl px         
-     7     -0.614046  1 C  px                33     -0.464270  6 Cl pz         
-    37      0.417681  6 Cl pz                 3      0.281672  1 C  px         
-     9      0.279183  1 C  pz                27     -0.278528  6 Cl px         
-    23     -0.276430  5 H  s                 21      0.264496  4 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 9.130416D-01
-              MO Center=  1.7D-01, -7.9D-01,  1.1D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.120461  6 Cl py                32     -0.969825  6 Cl py         
-    34      0.695356  6 Cl s                  8      0.614626  1 C  py         
-    30     -0.581016  6 Cl s                 37     -0.415365  6 Cl pz         
-    35     -0.409926  6 Cl px                33      0.376599  6 Cl pz         
-    31      0.367409  6 Cl px                28      0.271442  6 Cl py         
-
- Vector   27  Occ=0.000000D+00  E= 9.324170D-01
-              MO Center=  2.4D-02,  2.7D-01,  6.4D-03, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.232783  1 C  px                 3     -0.639043  1 C  px         
-    35     -0.641950  6 Cl px                31      0.563305  6 Cl px         
-     9     -0.457472  1 C  pz                23      0.458268  5 H  s          
-    21     -0.367236  4 H  s                 37      0.272792  6 Cl pz         
-     5      0.248104  1 C  pz                33     -0.239762  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.371120D-01
-              MO Center= -1.3D-01,  4.1D-02, -1.4D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.319381  1 C  pz                37     -0.657299  6 Cl pz         
-     5     -0.645837  1 C  pz                33      0.586880  6 Cl pz         
-     7      0.497744  1 C  px                19     -0.386979  3 H  s          
-    36     -0.348831  6 Cl py                 8      0.304616  1 C  py         
-    21      0.303995  4 H  s                 20     -0.278075  3 H  s          
-
-
- center of mass
- --------------
- x =   0.30412285 y =   0.40036635 z =   0.60831116
-
- moments of inertia (a.u.)
- ------------------
-         874.759085288576          68.881053624226          -7.415763606734
-          68.881053624226          53.815415965897         -67.885366771833
-          -7.415763606734         -67.885366771833         858.034515347208
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.40   1.99  0.44  1.46  1.15  1.36
-    2 F    9     9.79   1.98  0.42  2.47  1.58  3.34
-    3 H    1     0.66   0.50  0.16
-    4 H    1     0.71   0.48  0.23
-    5 H    1     0.71   0.48  0.23
-    6 Cl  17    17.73   2.00  1.96  5.91  1.07  2.94  0.96  2.90
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.905876      0.000000      9.428238
-     1   0 1 0     -1.445680      0.000000     14.638131
-     1   0 0 1     -1.954835      0.000000     19.200913
-
-     2   2 0 0    -19.612970      0.000000     15.099502
-     2   1 1 0      0.703198      0.000000    -29.883663
-     2   1 0 1     -0.480306      0.000000      9.861046
-     2   0 2 0    -48.153786      0.000000    410.774904
-     2   0 1 1     -5.432068      0.000000     38.825739
-     2   0 0 2    -21.296532      0.000000     32.099855
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.383902   1.450154  -0.409511    0.025806   0.076658   0.063822
-   2 F       0.135435   5.386757   1.462076    0.003668   0.004591   0.008119
-   3 H       0.364083   2.241729   1.058330   -0.040367  -0.047414  -0.082122
-   4 H       0.612185   1.273082  -2.141165   -0.002233  -0.013176   0.008230
-   5 H      -2.301920   0.877464  -0.463042    0.011674  -0.012107   0.000258
-   6 Cl      0.696376  -2.760934   0.590893    0.001451  -0.008553   0.001692
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.39   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     6
- neb: final energy  -595.62262763910121     
- neb: running bead                     7
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.40606415    1.28711704   -0.48473200     2.000
-     2    0.29666382    5.47223066    1.76209150     1.720
-     3    0.26259420    2.32974982    0.91141316     1.300
-     4    0.57377249    1.16954723   -2.23476915     1.300
-     5   -2.34593222    0.77850724   -0.56308473     1.300
-     6    0.74122238   -2.56890057    0.70666218     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   186 )     186
-    2 (     28,   462 )     462
-    3 (      5,    27 )      27
-    4 (     13,   151 )     151
-    5 (     14,   149 )     149
-    6 (     27,   465 )     465
- number of -cosmo- surface points =      109
- molecular surface =     90.666 angstrom**2
- molecular volume  =     56.047 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at      60.8s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at      60.8s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.879D+04 #integrals = 1.763D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6308544370  3.48D-02  1.25D-02     59.8
-                 2     -595.6309732214  1.81D-03  1.38D-03     59.8
-                 3     -595.6309750611  3.87D-04  3.24D-04     59.9
-                 4     -595.6309755642  8.14D-05  6.86D-05     60.0
-                 5     -595.6309756881  1.78D-05  1.51D-05     60.1
-                 6     -595.6309756922  2.32D-06  1.21D-06     60.2
-                 7     -595.6309756875  1.09D-06  6.63D-07     60.2
-                 8     -595.6309757383  3.37D-07  2.44D-07     60.3
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6309757383
- (electrostatic) solvation energy =       595.6309757383 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.630975738280
-      One-electron energy =  -1001.859471440201
-      Two-electron energy =    318.907147460431
- Nuclear repulsion energy =     80.920058045062
-             COSMO energy =      6.401290196429
-
-        Time for solution =      0.7s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0469
-    2  -25.8186
-    3  -11.2354
-    4  -10.4369
-    5   -7.9003
-    6   -7.8982
-    7   -7.8982
-    8   -1.2463
-    9   -1.0391
-   10   -0.9339
-   11   -0.6429
-   12   -0.6174
-   13   -0.4383
-   14   -0.4164
-   15   -0.4148
-   16   -0.3538
-   17   -0.3515
-   18   -0.3336
-   19    0.1166
-   20    0.3040
-   21    0.3464
-   22    0.4838
-   23    0.7312
-   24    0.8102
-   25    0.8197
-   26    0.8916
-   27    0.9356
-   28    0.9416
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.246301D+00
-              MO Center=  1.6D-01,  2.9D+00,  9.3D-01, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.823464  2 F  s                 10     -0.252396  2 F  s          
-    11      0.229435  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.039093D+00
-              MO Center=  2.0D-01, -7.1D-01,  1.7D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.478892  6 Cl s                 34      0.418306  6 Cl s          
-    26     -0.386399  6 Cl s                  6      0.343635  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.339433D-01
-              MO Center= -4.0D-02,  9.6D-02, -7.6D-02, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.544833  1 C  s                 34     -0.349748  6 Cl s          
-    30     -0.314878  6 Cl s                 26      0.265030  6 Cl s          
-     2      0.195808  1 C  s                  1     -0.182202  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.429079D-01
-              MO Center= -1.6D-01,  8.3D-01, -1.0D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.329708  1 C  pz                 9      0.258513  1 C  pz         
-    19      0.253436  3 H  s                  4      0.190850  1 C  py         
-     3      0.175222  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.174464D-01
-              MO Center= -3.0D-01,  5.7D-01, -4.5D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.344000  1 C  px                 7      0.258679  1 C  px         
-    21      0.231690  4 H  s                 23     -0.225033  5 H  s          
-     5     -0.207685  1 C  pz                22      0.165048  4 H  s          
-    24     -0.160275  5 H  s                  9     -0.156621  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.383120D-01
-              MO Center=  2.7D-01, -8.3D-01,  2.7D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.479432  6 Cl py                36      0.439117  6 Cl py         
-    28     -0.227785  6 Cl py                 8     -0.175441  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.164128D-01
-              MO Center=  3.8D-01, -1.3D+00,  3.7D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.489509  6 Cl pz                37      0.468759  6 Cl pz         
-    31      0.266448  6 Cl px                35      0.255393  6 Cl px         
-    29     -0.229460  6 Cl pz                32      0.151660  6 Cl py         
-
- Vector   15  Occ=2.000000D+00  E=-4.148127D-01
-              MO Center=  3.8D-01, -1.3D+00,  3.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.499183  6 Cl px                35      0.477879  6 Cl px         
-    33     -0.288795  6 Cl pz                37     -0.276268  6 Cl pz         
-    27     -0.233751  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.538078D-01
-              MO Center=  1.6D-01,  2.9D+00,  9.3D-01, r^2= 4.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.560983  2 F  px                12      0.445771  2 F  px         
-    18     -0.305804  2 F  pz                14     -0.243156  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.515494D-01
-              MO Center=  1.6D-01,  2.9D+00,  9.3D-01, r^2= 5.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.515336  2 F  pz                14      0.406666  2 F  pz         
-    16      0.308752  2 F  px                12      0.244814  2 F  px         
-    17     -0.210332  2 F  py                13     -0.175203  2 F  py         
-    20      0.175688  3 H  s          
-
- Vector   18  Occ=2.000000D+00  E=-3.335591D-01
-              MO Center=  1.6D-01,  2.6D+00,  8.5D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.549635  2 F  py                13      0.446745  2 F  py         
-     6      0.284211  1 C  s                 20     -0.266071  3 H  s          
-    18      0.215982  2 F  pz                 9      0.175518  1 C  pz         
-    14      0.173814  2 F  pz                36     -0.151837  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 1.165849D-01
-              MO Center= -8.6D-02,  2.8D-01, -1.2D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.753199  1 C  py                36      0.473721  6 Cl py         
-     4      0.374996  1 C  py                 6     -0.254566  1 C  s          
-    32      0.253037  6 Cl py                34      0.221410  6 Cl s          
-     7     -0.217513  1 C  px                 9     -0.208545  1 C  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.039831D-01
-              MO Center= -4.7D-01,  5.0D-01, -7.4D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.062039  1 C  s                 22     -1.381658  4 H  s          
-    24     -1.382091  5 H  s                  9     -0.604949  1 C  pz         
-     7     -0.319925  1 C  px                 8     -0.198083  1 C  py         
-    20     -0.198102  3 H  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.463995D-01
-              MO Center= -4.6D-01,  5.1D-01, -7.3D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.545247  4 H  s                 24     -1.545698  5 H  s          
-     7     -1.252751  1 C  px                 9      0.723465  1 C  pz         
-     3     -0.253726  1 C  px                 8     -0.165392  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.837910D-01
-              MO Center=  1.9D-01,  1.2D+00,  5.6D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.641572  3 H  s                  6     -1.312679  1 C  s          
-     9     -1.257638  1 C  pz                 8     -0.850041  1 C  py         
-     7     -0.620650  1 C  px                24     -0.424654  5 H  s          
-    22     -0.401166  4 H  s                 15     -0.329811  2 F  s          
-    17      0.312148  2 F  py                 5     -0.179976  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.312264D-01
-              MO Center=  4.9D-01, -1.6D+00,  4.8D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.712031  6 Cl s                 34     -1.631343  6 Cl s          
-    32     -0.405607  6 Cl py                26     -0.396808  6 Cl s          
-    36      0.324512  6 Cl py                 6     -0.251817  1 C  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.101679D-01
-              MO Center=  2.3D-01, -8.5D-01,  2.2D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.873487  6 Cl pz                37     -0.758851  6 Cl pz         
-     9     -0.560285  1 C  pz                32      0.499808  6 Cl py         
-    36     -0.480307  6 Cl py                 8     -0.391979  1 C  py         
-    31      0.368407  6 Cl px                19      0.327546  3 H  s          
-    35     -0.313336  6 Cl px                 5      0.255571  1 C  pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.196927D-01
-              MO Center=  3.0D-01, -9.5D-01,  2.7D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.978481  6 Cl px                35     -0.880562  6 Cl px         
-    33     -0.501230  6 Cl pz                 7     -0.489275  1 C  px         
-    37      0.454430  6 Cl pz                27     -0.284398  6 Cl px         
-    23     -0.245538  5 H  s                  9      0.243140  1 C  pz         
-     3      0.241740  1 C  px                21      0.240512  4 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 8.916103D-01
-              MO Center=  1.3D-01, -5.9D-01,  8.1D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.119658  6 Cl py                34      0.908325  6 Cl s          
-    32     -0.852065  6 Cl py                 8      0.823525  1 C  py         
-    30     -0.685365  6 Cl s                 37     -0.540653  6 Cl pz         
-    35     -0.466161  6 Cl px                33      0.448872  6 Cl pz         
-    31      0.379934  6 Cl px                 4     -0.359605  1 C  py         
-
- Vector   27  Occ=0.000000D+00  E= 9.355885D-01
-              MO Center= -1.4D-02,  3.3D-01, -1.7D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.247216  1 C  px                 3     -0.642683  1 C  px         
-    35     -0.606399  6 Cl px                 9     -0.572952  1 C  pz         
-    31      0.486615  6 Cl px                23      0.461446  5 H  s          
-    21     -0.410600  4 H  s                  5      0.300530  1 C  pz         
-    37      0.301604  6 Cl pz                33     -0.243910  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.415669D-01
-              MO Center= -1.3D-01,  8.7D-02, -1.8D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.312538  1 C  pz                 5     -0.646219  1 C  pz         
-    37     -0.584047  6 Cl pz                 7      0.568910  1 C  px         
-    33      0.477245  6 Cl pz                 8      0.463284  1 C  py         
-    36     -0.428055  6 Cl py                19     -0.409335  3 H  s          
-    32      0.332598  6 Cl py                21      0.291381  4 H  s          
-
-
- center of mass
- --------------
- x =   0.36471111 y =   0.49120822 z =   0.73154901
-
- moments of inertia (a.u.)
- ------------------
-         858.914345578926          54.922066809932         -12.483057216449
-          54.922066809932          68.174018137046         -86.498756928468
-         -12.483057216449         -86.498756928468         830.008237206872
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.50   1.99  0.42  1.48  1.19  1.42
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.38
-    3 H    1     0.66   0.48  0.18
-    4 H    1     0.71   0.48  0.23
-    5 H    1     0.71   0.48  0.23
-    6 Cl  17    17.59   2.00  1.96  5.91  1.08  2.95  0.94  2.76
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.986566      0.000000     11.324804
-     1   0 1 0     -2.399327      0.000000     17.579273
-     1   0 0 1     -2.300637      0.000000     23.077248
-
-     2   2 0 0    -19.585918      0.000000     17.022962
-     2   1 1 0     -0.366865      0.000000    -21.438841
-     2   1 0 1     -0.795590      0.000000     15.068269
-     2   0 2 0    -48.835650      0.000000    399.036698
-     2   0 1 1     -7.460867      0.000000     51.250167
-     2   0 0 2    -22.232039      0.000000     43.985734
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.406064   1.287117  -0.484732    0.015317   0.088304   0.048105
-   2 F       0.296664   5.472231   1.762091   -0.000315   0.004835   0.001001
-   3 H       0.262594   2.329750   0.911413   -0.026461  -0.060480  -0.061363
-   4 H       0.573772   1.169547  -2.234769   -0.001251  -0.009074   0.007399
-   5 H      -2.345932   0.778507  -0.563085    0.009956  -0.009341   0.001873
-   6 Cl      0.741222  -2.568901   0.706662    0.002754  -0.014243   0.002985
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.39   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     7
- neb: final energy  -595.63097573828009     
- neb: running bead                     8
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.43039804    1.13722153   -0.55719153     2.000
-     2    0.45851363    5.55731125    2.06344706     1.720
-     3    0.16141072    2.40506250    0.76348629     1.300
-     4    0.53269732    1.06390062   -2.32419451     1.300
-     5   -2.38801744    0.67972494   -0.67450630     1.300
-     6    0.78805032   -2.37496941    0.82653995     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     23,   189 )     189
-    2 (     28,   481 )     481
-    3 (      4,     6 )       6
-    4 (     13,   158 )     158
-    5 (     14,   150 )     150
-    6 (     26,   455 )     455
- number of -cosmo- surface points =      108
- molecular surface =     90.749 angstrom**2
- molecular volume  =     56.086 angstrom**3
- G(cav/disp)       =      1.314 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at      62.0s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at      62.0s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 109 long, buffer is 108
-rtdb_seq_get: "cosmo:qrawe" is 109 long, buffer is 108
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.833D+04 #integrals = 1.749D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6433031052  3.13D-02  1.23D-02     60.9
-                 2     -595.6433836135  1.06D-03  8.66D-04     61.0
-                 3     -595.6433849021  2.24D-04  1.97D-04     61.1
-                 4     -595.6433853940  4.78D-05  4.20D-05     61.2
-                 5     -595.6433854032  8.43D-06  7.25D-06     61.2
-                 6     -595.6433853105  1.52D-06  8.38D-07     61.3
-                 7     -595.6433853657  9.05D-07  5.79D-07     61.4
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6433853657
- (electrostatic) solvation energy =       595.6433853657 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.643385365657
-      One-electron energy =  -1002.703521343315
-      Two-electron energy =    319.245301649943
- Nuclear repulsion energy =     81.387766501157
-             COSMO energy =      6.427067826559
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0634
-    2  -25.8111
-    3  -11.2277
-    4  -10.4544
-    5   -7.9179
-    6   -7.9153
-    7   -7.9153
-    8   -1.2381
-    9   -1.0605
-   10   -0.9264
-   11   -0.6282
-   12   -0.6112
-   13   -0.4587
-   14   -0.4274
-   15   -0.4255
-   16   -0.3476
-   17   -0.3469
-   18   -0.3310
-   19    0.1339
-   20    0.3056
-   21    0.3450
-   22    0.4872
-   23    0.7297
-   24    0.8081
-   25    0.8140
-   26    0.8755
-   27    0.9394
-   28    0.9485
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.238102D+00
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 3.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.825755  2 F  s                 10     -0.252869  2 F  s          
-    11      0.229600  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.060453D+00
-              MO Center=  2.3D-01, -7.2D-01,  2.2D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.493876  6 Cl s                 34      0.416707  6 Cl s          
-    26     -0.395885  6 Cl s                  6      0.331438  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.263739D-01
-              MO Center= -7.3D-02,  1.4D-01, -1.2D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.568157  1 C  s                 34     -0.339229  6 Cl s          
-    30     -0.301313  6 Cl s                 26      0.251575  6 Cl s          
-     2      0.191139  1 C  s                  1     -0.184714  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.281759D-01
-              MO Center= -1.7D-01,  7.5D-01, -1.3D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.306351  1 C  pz                 9      0.250791  1 C  pz         
-    19      0.249183  3 H  s                  4      0.214813  1 C  py         
-     8      0.174290  1 C  py                 3      0.165379  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.111969D-01
-              MO Center= -3.0D-01,  4.8D-01, -4.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.335078  1 C  px                 7      0.260027  1 C  px         
-    21      0.229129  4 H  s                 23     -0.217838  5 H  s          
-     5     -0.207393  1 C  pz                22      0.165233  4 H  s          
-     9     -0.162052  1 C  pz                24     -0.158739  5 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.587023D-01
-              MO Center=  2.6D-01, -7.8D-01,  2.7D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.459711  6 Cl py                36      0.394303  6 Cl py         
-    28     -0.217686  6 Cl py                 8     -0.188885  1 C  py         
-     4     -0.166817  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.273776D-01
-              MO Center=  4.0D-01, -1.2D+00,  4.3D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.465084  6 Cl pz                37      0.434127  6 Cl pz         
-    31      0.271104  6 Cl px                35      0.253423  6 Cl px         
-    32      0.223095  6 Cl py                29     -0.216747  6 Cl pz         
-    36      0.208448  6 Cl py         
-
- Vector   15  Occ=2.000000D+00  E=-4.254600D-01
-              MO Center=  3.9D-01, -1.2D+00,  4.0D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.491868  6 Cl px                35      0.459965  6 Cl px         
-    33     -0.310391  6 Cl pz                37     -0.289815  6 Cl pz         
-    27     -0.229030  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.475789D-01
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.632780  2 F  px                12      0.501628  2 F  px         
-
- Vector   17  Occ=2.000000D+00  E=-3.469233D-01
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.7D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.582869  2 F  pz                14      0.460932  2 F  pz         
-    17     -0.250478  2 F  py                13     -0.201762  2 F  py         
-
- Vector   18  Occ=2.000000D+00  E=-3.310353D-01
-              MO Center=  2.2D-01,  2.7D+00,  1.0D+00, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.543669  2 F  py                13      0.443372  2 F  py         
-    20     -0.333096  3 H  s                  6      0.312875  1 C  s          
-    18      0.230175  2 F  pz                14      0.188152  2 F  pz         
-     9      0.180674  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.339356D-01
-              MO Center= -4.3D-02,  7.0D-02, -8.5D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.768596  1 C  py                36      0.564128  6 Cl py         
-     6     -0.468440  1 C  s                  4      0.338296  1 C  py         
-    34      0.321889  6 Cl s                  9     -0.276207  1 C  pz         
-    32      0.267097  6 Cl py                 7     -0.255292  1 C  px         
-    37     -0.216891  6 Cl pz                35     -0.191833  6 Cl px         
-
- Vector   20  Occ=0.000000D+00  E= 3.056296D-01
-              MO Center= -5.1D-01,  4.4D-01, -7.7D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.042352  1 C  s                 24     -1.403769  5 H  s          
-    22     -1.358814  4 H  s                  9     -0.638124  1 C  pz         
-     7     -0.366375  1 C  px                20     -0.186112  3 H  s          
-    30      0.158895  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.450016D-01
-              MO Center= -4.6D-01,  4.6D-01, -7.9D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.557214  4 H  s                 24     -1.513156  5 H  s          
-     7     -1.253564  1 C  px                 9      0.727360  1 C  pz         
-     3     -0.248319  1 C  px                 8     -0.160169  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.872472D-01
-              MO Center=  1.1D-01,  1.2D+00,  4.4D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.435299  3 H  s                  6     -1.178896  1 C  s          
-     9     -1.112142  1 C  pz                 8     -0.922658  1 C  py         
-     7     -0.522362  1 C  px                24     -0.391723  5 H  s          
-    22     -0.368399  4 H  s                 15     -0.297744  2 F  s          
-    17      0.298042  2 F  py                 5     -0.181923  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.296815D-01
-              MO Center=  5.3D-01, -1.6D+00,  5.7D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.696838  6 Cl s                 34     -1.653021  6 Cl s          
-    32     -0.430857  6 Cl py                26     -0.387607  6 Cl s          
-    36      0.315545  6 Cl py                 6     -0.215080  1 C  s          
-     8     -0.186040  1 C  py                33      0.183360  6 Cl pz         
-    31      0.157000  6 Cl px         
-
- Vector   24  Occ=0.000000D+00  E= 8.081421D-01
-              MO Center=  3.0D-01, -9.0D-01,  3.2D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.873577  6 Cl pz                37     -0.763264  6 Cl pz         
-    32      0.586697  6 Cl py                36     -0.573014  6 Cl py         
-     9     -0.391565  1 C  pz                31      0.368047  6 Cl px         
-     8     -0.361758  1 C  py                35     -0.313252  6 Cl px         
-    19      0.293854  3 H  s                 29     -0.253996  6 Cl pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.139930D-01
-              MO Center=  3.3D-01, -9.6D-01,  3.4D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.000727  6 Cl px                35     -0.909144  6 Cl px         
-    33     -0.517674  6 Cl pz                37      0.472020  6 Cl pz         
-     7     -0.383668  1 C  px                27     -0.289816  6 Cl px         
-    23     -0.224916  5 H  s                 21      0.218931  4 H  s          
-     3      0.209559  1 C  px                 9      0.198127  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.754590D-01
-              MO Center=  1.5D-01, -5.6D-01,  1.1D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.153890  6 Cl py                34      1.105914  6 Cl s          
-     8      0.931177  1 C  py                32     -0.795007  6 Cl py         
-    30     -0.771877  6 Cl s                 37     -0.654204  6 Cl pz         
-    35     -0.512568  6 Cl px                33      0.496810  6 Cl pz         
-    31      0.379064  6 Cl px                 4     -0.376108  1 C  py         
-
- Vector   27  Occ=0.000000D+00  E= 9.393881D-01
-              MO Center= -6.9D-02,  3.5D-01, -3.7D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.211178  1 C  px                 9     -0.728839  1 C  pz         
-     3     -0.625551  1 C  px                35     -0.574803  6 Cl px         
-    21     -0.458669  4 H  s                 23      0.445864  5 H  s          
-    31      0.418412  6 Cl px                 5      0.377216  1 C  pz         
-    37      0.344615  6 Cl pz                33     -0.253878  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.485306D-01
-              MO Center= -1.3D-01,  1.3D-01, -2.5D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.247526  1 C  pz                 7      0.685030  1 C  px         
-     8      0.639731  1 C  py                 5     -0.612353  1 C  pz         
-    37     -0.491887  6 Cl pz                36     -0.471718  6 Cl py         
-    19     -0.444947  3 H  s                 33      0.358322  6 Cl pz         
-     3     -0.341928  1 C  px                32      0.343142  6 Cl py         
-
-
- center of mass
- --------------
- x =   0.42609058 y =   0.58497549 z =   0.85759848
-
- moments of inertia (a.u.)
- ------------------
-         847.584990831520          40.780752083730         -18.919182411896
-          40.780752083730          85.723497877621        -105.896497641834
-         -18.919182411896        -105.896497641834         804.796519092716
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.59   1.99  0.39  1.50  1.21  1.49
-    2 F    9     9.84   1.98  0.42  2.47  1.58  3.39
-    3 H    1     0.68   0.47  0.21
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.72   0.48  0.24
-    6 Cl  17    17.45   2.00  1.96  5.91  1.09  2.95  0.92  2.62
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.057845      0.000000     13.247180
-     1   0 1 0     -3.100073      0.000000     20.613339
-     1   0 0 1     -2.581499      0.000000     27.043839
-
-     2   2 0 0    -19.657687      0.000000     19.573411
-     2   1 1 0     -1.378161      0.000000    -12.489198
-     2   1 0 1     -1.170070      0.000000     21.522864
-     2   0 2 0    -49.094528      0.000000    388.979403
-     2   0 1 1     -9.278144      0.000000     64.936978
-     2   0 0 2    -23.280754      0.000000     58.236709
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.430398   1.137222  -0.557192    0.004763   0.066380   0.023379
-   2 F       0.458514   5.557311   2.063447   -0.000569   0.008730   0.001097
-   3 H       0.161411   2.405063   0.763486   -0.012555  -0.049047  -0.035459
-   4 H       0.532697   1.063901  -2.324195   -0.001067  -0.005727   0.005719
-   5 H      -2.388017   0.679725  -0.674506    0.006646  -0.006018   0.002166
-   6 Cl      0.788050  -2.374969   0.826540    0.002783  -0.014318   0.003097
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     8
- neb: final energy  -595.64338536565663     
- neb: running bead                     9
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.45983507    1.00947642   -0.63827830     2.000
-     2    0.62091012    5.64561003    2.36660127     1.720
-     3    0.06045213    2.46609773    0.60936499     1.300
-     4    0.49328993    0.95732500   -2.42243485     1.300
-     5   -2.43138547    0.57511310   -0.76811738     1.300
-     6    0.83882488   -2.18537086    0.95044523     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     23,   196 )     196
-    2 (     29,   501 )     501
-    3 (      0,     0 )       0
-    4 (     14,   164 )     164
-    5 (     14,   153 )     153
-    6 (     26,   449 )     449
- number of -cosmo- surface points =      106
- molecular surface =     92.065 angstrom**2
- molecular volume  =     56.823 angstrom**3
- G(cav/disp)       =      1.320 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at      63.1s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at      63.1s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 106
-rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 106
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.813D+04 #integrals = 1.722D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6488599284  1.64D-02  6.83D-03     62.0
-                 2     -595.6488860463  7.83D-04  6.62D-04     62.1
-                 3     -595.6488869149  1.62D-04  1.41D-04     62.2
-                 4     -595.6488876916  3.43D-05  3.02D-05     62.2
-                 5     -595.6488876417  2.12D-06  1.38D-06     62.3
-                 6     -595.6488876198  8.49D-07  2.94D-07     62.4
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6488876198
- (electrostatic) solvation energy =       595.6488876198 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.648887619811
-      One-electron energy =  -1003.000557722910
-      Two-electron energy =    319.347059808446
- Nuclear repulsion energy =     81.599344394170
-             COSMO energy =      6.405265900484
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0737
-    2  -25.8044
-    3  -11.2252
-    4  -10.4658
-    5   -7.9294
-    6   -7.9263
-    7   -7.9263
-    8   -1.2304
-    9   -1.0781
-   10   -0.9191
-   11   -0.6149
-   12   -0.6081
-   13   -0.4771
-   14   -0.4333
-   15   -0.4319
-   16   -0.3414
-   17   -0.3412
-   18   -0.3265
-   19    0.1518
-   20    0.3065
-   21    0.3433
-   22    0.4606
-   23    0.7290
-   24    0.8080
-   25    0.8104
-   26    0.8668
-   27    0.9457
-   28    0.9558
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.230441D+00
+ Vector    8  Occ=2.000000D+00  E=-1.234896D+00
               MO Center=  3.3D-01,  3.0D+00,  1.2D+00, r^2= 3.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.829144  2 F  s                 10     -0.253338  2 F  s          
-    11      0.229518  2 F  s          
+    15      0.829275  2 F  s                 10     -0.253348  2 F  s          
+    11      0.229496  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.078145D+00
-              MO Center=  2.5D-01, -6.8D-01,  2.6D-01, r^2= 1.4D+00
+ Vector    9  Occ=2.000000D+00  E=-1.078432D+00
+              MO Center=  2.4D-01, -6.7D-01,  2.5D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.500775  6 Cl s                 34      0.408806  6 Cl s          
-    26     -0.399278  6 Cl s                  6      0.326612  1 C  s          
+    30      0.498013  6 Cl s                 34      0.407330  6 Cl s          
+    26     -0.397198  6 Cl s                  6      0.331061  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.191376D-01
-              MO Center= -9.5D-02,  1.4D-01, -1.6D-01, r^2= 2.0D+00
+ Vector   10  Occ=2.000000D+00  E=-9.236056D-01
+              MO Center= -8.8D-02,  1.3D-01, -1.5D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.579223  1 C  s                 34     -0.339101  6 Cl s          
-    30     -0.296780  6 Cl s                 26      0.246226  6 Cl s          
-     2      0.185880  1 C  s                  1     -0.184603  1 C  s          
+     6      0.574578  1 C  s                 34     -0.341605  6 Cl s          
+    30     -0.300928  6 Cl s                 26      0.249620  6 Cl s          
+     2      0.186365  1 C  s                  1     -0.184038  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.148523D-01
-              MO Center= -1.8D-01,  6.6D-01, -1.6D-01, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-6.221140D-01
+              MO Center= -1.9D-01,  6.7D-01, -1.7D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.286148  1 C  pz                 9      0.242887  1 C  pz         
-    19      0.243242  3 H  s                  4      0.231232  1 C  py         
-     8      0.198151  1 C  py                 3      0.153221  1 C  px         
+     5      0.288536  1 C  pz                19      0.245914  3 H  s          
+     9      0.240360  1 C  pz                 4      0.232422  1 C  py         
+     8      0.195034  1 C  py                 3      0.153452  1 C  px         
 
- Vector   12  Occ=2.000000D+00  E=-6.081440D-01
-              MO Center= -3.0D-01,  3.9D-01, -5.0D-01, r^2= 1.4D+00
+ Vector   12  Occ=2.000000D+00  E=-6.115763D-01
+              MO Center= -3.0D-01,  4.0D-01, -5.1D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.328852  1 C  px                 7      0.263179  1 C  px         
-    21      0.224243  4 H  s                 23     -0.212200  5 H  s          
-     5     -0.204089  1 C  pz                 9     -0.164618  1 C  pz         
-    22      0.161800  4 H  s                 24     -0.154762  5 H  s          
+     3      0.330719  1 C  px                 7      0.263879  1 C  px         
+    21      0.224899  4 H  s                 23     -0.213278  5 H  s          
+     5     -0.204524  1 C  pz                 9     -0.165017  1 C  pz         
+    22      0.160070  4 H  s                 24     -0.153938  5 H  s          
 
- Vector   13  Occ=2.000000D+00  E=-4.771434D-01
-              MO Center=  2.6D-01, -6.9D-01,  2.8D-01, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-4.765344D-01
+              MO Center=  2.6D-01, -7.0D-01,  2.8D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.427589  6 Cl py                36      0.342115  6 Cl py         
-    28     -0.201793  6 Cl py                 8     -0.198090  1 C  py         
-    33     -0.188471  6 Cl pz                 4     -0.183026  1 C  py         
-    31     -0.158805  6 Cl px         
+    32      0.429886  6 Cl py                36      0.346501  6 Cl py         
+    28     -0.202952  6 Cl py                 8     -0.196566  1 C  py         
+    33     -0.184962  6 Cl pz                 4     -0.180979  1 C  py         
+    31     -0.157460  6 Cl px         
 
- Vector   14  Occ=2.000000D+00  E=-4.332855D-01
-              MO Center=  4.1D-01, -1.0D+00,  4.8D-01, r^2= 1.6D+00
+ Vector   14  Occ=2.000000D+00  E=-4.345363D-01
+              MO Center=  4.2D-01, -1.0D+00,  4.8D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.440274  6 Cl pz                37      0.405001  6 Cl pz         
-    32      0.292094  6 Cl py                36      0.268540  6 Cl py         
-    31      0.248323  6 Cl px                35      0.228753  6 Cl px         
-    29     -0.204317  6 Cl pz         
+    33      0.454158  6 Cl pz                37      0.417798  6 Cl pz         
+    32      0.287206  6 Cl py                36      0.264645  6 Cl py         
+    31      0.230657  6 Cl px                35      0.212244  6 Cl px         
+    29     -0.210829  6 Cl pz         
 
- Vector   15  Occ=2.000000D+00  E=-4.318631D-01
+ Vector   15  Occ=2.000000D+00  E=-4.328931D-01
               MO Center=  4.0D-01, -1.1D+00,  4.4D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.493437  6 Cl px                35      0.454778  6 Cl px         
-    33     -0.309653  6 Cl pz                37     -0.285033  6 Cl pz         
-    27     -0.228874  6 Cl px         
+    31      0.503107  6 Cl px                35      0.463987  6 Cl px         
+    33     -0.292650  6 Cl pz                37     -0.269462  6 Cl pz         
+    27     -0.233422  6 Cl px         
 
- Vector   16  Occ=2.000000D+00  E=-3.413515D-01
+ Vector   16  Occ=2.000000D+00  E=-3.457961D-01
               MO Center=  3.3D-01,  3.0D+00,  1.3D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.637795  2 F  px                12      0.505313  2 F  px         
+    16      0.523673  2 F  px                12      0.414972  2 F  px         
+    18     -0.361740  2 F  pz                14     -0.286597  2 F  pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.411567D-01
+ Vector   17  Occ=2.000000D+00  E=-3.455576D-01
               MO Center=  3.3D-01,  3.0D+00,  1.3D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.563119  2 F  pz                14      0.445913  2 F  pz         
-    17     -0.312710  2 F  py                13     -0.248524  2 F  py         
+    18      0.437848  2 F  pz                16      0.363368  2 F  px         
+    14      0.346562  2 F  pz                17     -0.303499  2 F  py         
+    12      0.287846  2 F  px                13     -0.241316  2 F  py         
 
- Vector   18  Occ=2.000000D+00  E=-3.264863D-01
+ Vector   18  Occ=2.000000D+00  E=-3.313244D-01
               MO Center=  3.0D-01,  2.8D+00,  1.2D+00, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.520073  2 F  py                13      0.421177  2 F  py         
-    20     -0.342704  3 H  s                  6      0.301431  1 C  s          
-    18      0.285431  2 F  pz                14      0.231675  2 F  pz         
-     9      0.161753  1 C  pz                 8      0.159670  1 C  py         
+    17      0.519358  2 F  py                13      0.420279  2 F  py         
+    20     -0.348821  3 H  s                  6      0.303562  1 C  s          
+    18      0.285495  2 F  pz                14      0.231605  2 F  pz         
+     9      0.161977  1 C  pz                 8      0.157532  1 C  py         
 
- Vector   19  Occ=0.000000D+00  E= 1.517739D-01
-              MO Center= -7.6D-03, -5.3D-02, -5.1D-02, r^2= 2.5D+00
+ Vector   19  Occ=0.000000D+00  E= 1.469460D-01
+              MO Center= -1.3D-02, -3.8D-02, -5.7D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.760614  1 C  py                 6     -0.671041  1 C  s          
-    36      0.620720  6 Cl py                34      0.417576  6 Cl s          
-     9     -0.347510  1 C  pz                 4      0.305979  1 C  py         
-    37     -0.305764  6 Cl pz                 7     -0.294446  1 C  px         
-    32      0.263990  6 Cl py                35     -0.249929  6 Cl px         
+     8      0.756560  1 C  py                 6     -0.642203  1 C  s          
+    36      0.610778  6 Cl py                34      0.405375  6 Cl s          
+     9     -0.347757  1 C  pz                 4      0.308146  1 C  py         
+    37     -0.299392  6 Cl pz                 7     -0.293181  1 C  px         
+    32      0.264453  6 Cl py                35     -0.245170  6 Cl px         
 
- Vector   20  Occ=0.000000D+00  E= 3.065109D-01
+ Vector   20  Occ=0.000000D+00  E= 3.050640D-01
               MO Center= -5.2D-01,  4.0D-01, -8.1D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.012061  1 C  s                 24     -1.387431  5 H  s          
-    22     -1.350521  4 H  s                  9     -0.659991  1 C  pz         
-     7     -0.382354  1 C  px                20     -0.205557  3 H  s          
-    30      0.171381  6 Cl s          
+     6      2.031287  1 C  s                 24     -1.387490  5 H  s          
+    22     -1.351403  4 H  s                  9     -0.647435  1 C  pz         
+     7     -0.372764  1 C  px                20     -0.220869  3 H  s          
+    30      0.170687  6 Cl s          
 
- Vector   21  Occ=0.000000D+00  E= 3.432589D-01
+ Vector   21  Occ=0.000000D+00  E= 3.419756D-01
               MO Center= -4.8D-01,  4.0D-01, -8.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.540755  4 H  s                 24     -1.506797  5 H  s          
-     7     -1.256043  1 C  px                 9      0.723544  1 C  pz         
-     3     -0.246801  1 C  px                 8     -0.162821  1 C  py         
+    22      1.545120  4 H  s                 24     -1.511912  5 H  s          
+     7     -1.258257  1 C  px                 9      0.725793  1 C  pz         
+     3     -0.246218  1 C  px                 8     -0.161515  1 C  py         
 
- Vector   22  Occ=0.000000D+00  E= 4.605909D-01
-              MO Center=  3.8D-02,  1.3D+00,  3.3D-01, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 4.569493D-01
+              MO Center=  3.9D-02,  1.3D+00,  3.3D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.195380  3 H  s                  6     -1.010736  1 C  s          
-     9     -0.973343  1 C  pz                 8     -0.936892  1 C  py         
-     7     -0.434021  1 C  px                24     -0.365238  5 H  s          
-    22     -0.356873  4 H  s                 17      0.243910  2 F  py         
-    15     -0.227832  2 F  s                  5     -0.175135  1 C  pz         
+    20      2.238700  3 H  s                  6     -1.030519  1 C  s          
+     9     -0.995398  1 C  pz                 8     -0.945131  1 C  py         
+     7     -0.447571  1 C  px                24     -0.384995  5 H  s          
+    22     -0.370155  4 H  s                 17      0.242815  2 F  py         
+    15     -0.225338  2 F  s                  5     -0.176080  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.290464D-01
-              MO Center=  5.7D-01, -1.4D+00,  6.5D-01, r^2= 2.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.277297D-01
+              MO Center=  5.6D-01, -1.4D+00,  6.6D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.692172  6 Cl s                 34     -1.685939  6 Cl s          
-    32     -0.430895  6 Cl py                26     -0.381618  6 Cl s          
-    36      0.285481  6 Cl py                33      0.220047  6 Cl pz         
-     8     -0.210184  1 C  py                31      0.179475  6 Cl px         
-     6     -0.165310  1 C  s          
+    30      1.693436  6 Cl s                 34     -1.682024  6 Cl s          
+    32     -0.426432  6 Cl py                26     -0.382521  6 Cl s          
+    36      0.286637  6 Cl py                33      0.221328  6 Cl pz         
+     8     -0.208133  1 C  py                31      0.176575  6 Cl px         
+     6     -0.175141  1 C  s          
 
- Vector   24  Occ=0.000000D+00  E= 8.080262D-01
-              MO Center=  3.6D-01, -9.2D-01,  4.1D-01, r^2= 2.3D+00
+ Vector   24  Occ=0.000000D+00  E= 8.061047D-01
+              MO Center=  3.4D-01, -9.0D-01,  3.9D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.867284  6 Cl pz                37     -0.774643  6 Cl pz         
-    32      0.657754  6 Cl py                36     -0.633460  6 Cl py         
-    31      0.372290  6 Cl px                35     -0.326457  6 Cl px         
-     8     -0.272653  1 C  py                 9     -0.262276  1 C  pz         
-    19      0.251082  3 H  s                 29     -0.250889  6 Cl pz         
+    33      0.883680  6 Cl pz                37     -0.784637  6 Cl pz         
+    32      0.651418  6 Cl py                36     -0.626892  6 Cl py         
+    31      0.314606  6 Cl px                 8     -0.299851  1 C  py         
+     9     -0.297367  1 C  pz                35     -0.271030  6 Cl px         
+    19      0.262396  3 H  s                 29     -0.255852  6 Cl pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.104011D-01
-              MO Center=  3.6D-01, -9.4D-01,  4.1D-01, r^2= 2.3D+00
+ Vector   25  Occ=0.000000D+00  E= 8.092155D-01
+              MO Center=  3.6D-01, -9.3D-01,  4.0D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.010687  6 Cl px                35     -0.927228  6 Cl px         
-    33     -0.541559  6 Cl pz                37      0.498083  6 Cl pz         
-     7     -0.300015  1 C  px                27     -0.291819  6 Cl px         
-    23     -0.206654  5 H  s                 21      0.203050  4 H  s          
-     3      0.181299  1 C  px                 9      0.163516  1 C  pz         
+    31      1.026190  6 Cl px                35     -0.939175  6 Cl px         
+    33     -0.493167  6 Cl pz                37      0.453442  6 Cl pz         
+     7     -0.322338  1 C  px                27     -0.296423  6 Cl px         
+    23     -0.215282  5 H  s                 21      0.200330  4 H  s          
+     3      0.190491  1 C  px                32      0.174537  6 Cl py         
 
- Vector   26  Occ=0.000000D+00  E= 8.667640D-01
-              MO Center=  2.1D-01, -6.1D-01,  2.0D-01, r^2= 3.1D+00
+ Vector   26  Occ=0.000000D+00  E= 8.660912D-01
+              MO Center=  2.0D-01, -6.0D-01,  1.9D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.266627  6 Cl s                 36      1.211821  6 Cl py         
-     8      0.920883  1 C  py                30     -0.841680  6 Cl s          
-    32     -0.796736  6 Cl py                37     -0.732319  6 Cl pz         
-    35     -0.567718  6 Cl px                33      0.510947  6 Cl pz         
-    31      0.390490  6 Cl px                 9     -0.353729  1 C  pz         
+    34      1.241902  6 Cl s                 36      1.187777  6 Cl py         
+     8      0.931065  1 C  py                30     -0.828008  6 Cl s          
+    32     -0.783130  6 Cl py                37     -0.739515  6 Cl pz         
+    35     -0.565566  6 Cl px                33      0.522225  6 Cl pz         
+    31      0.391485  6 Cl px                 4     -0.337341  1 C  py         
 
- Vector   27  Occ=0.000000D+00  E= 9.457218D-01
-              MO Center= -8.7D-02,  3.6D-01, -8.4D-02, r^2= 2.6D+00
+ Vector   27  Occ=0.000000D+00  E= 9.415641D-01
+              MO Center= -8.1D-02,  3.5D-01, -8.3D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.257373  1 C  px                 9     -0.727192  1 C  pz         
-     3     -0.648892  1 C  px                35     -0.567356  6 Cl px         
-    21     -0.464276  4 H  s                 23      0.461536  5 H  s          
-    31      0.376142  6 Cl px                 5      0.373345  1 C  pz         
-    37      0.327164  6 Cl pz                33     -0.218505  6 Cl pz         
+     7      1.260592  1 C  px                 9     -0.709677  1 C  pz         
+     3     -0.648783  1 C  px                35     -0.574103  6 Cl px         
+    23      0.462229  5 H  s                 21     -0.458130  4 H  s          
+    31      0.386384  6 Cl px                 5      0.365936  1 C  pz         
+    37      0.325135  6 Cl pz                33     -0.221001  6 Cl pz         
 
- Vector   28  Occ=0.000000D+00  E= 9.558073D-01
-              MO Center= -1.7D-01,  1.5D-01, -3.1D-01, r^2= 2.6D+00
+ Vector   28  Occ=0.000000D+00  E= 9.490583D-01
+              MO Center= -1.7D-01,  1.3D-01, -2.9D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.214415  1 C  pz                 8      0.793590  1 C  py         
-     5     -0.609174  1 C  pz                 7      0.609367  1 C  px         
-    19     -0.478791  3 H  s                 37     -0.467266  6 Cl pz         
-    36     -0.442430  6 Cl py                 4     -0.371121  1 C  py         
-     3     -0.308408  1 C  px                33      0.303090  6 Cl pz         
+     9      1.225071  1 C  pz                 8      0.787110  1 C  py         
+     5     -0.600432  1 C  pz                 7      0.596661  1 C  px         
+    19     -0.482408  3 H  s                 36     -0.478005  6 Cl py         
+    37     -0.466702  6 Cl pz                 4     -0.367695  1 C  py         
+    32      0.325478  6 Cl py                33      0.309936  6 Cl pz         
 
 
  center of mass
  --------------
- x =   0.48874227 y =   0.68097840 z =   0.98472497
+ x =   0.48872048 y =   0.68262670 z =   0.98502616
 
  moments of inertia (a.u.)
  ------------------
-         843.029569723602          26.820704581211         -26.829718967656
-          26.820704581211         107.061768414543        -125.939557703240
-         -26.829718967656        -125.939557703240         784.355649766379
+         845.922927298878          27.101382670393         -26.952979855769
+          27.101382670393         107.321451160113        -125.940071746093
+         -26.952979855769        -125.940071746093         787.189303064451
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.66   1.99  0.38  1.52  1.23  1.55
+    1 C    6     6.65   1.99  0.38  1.52  1.22  1.54
     2 F    9     9.85   1.98  0.42  2.47  1.58  3.40
-    3 H    1     0.70   0.45  0.24
-    4 H    1     0.72   0.47  0.24
-    5 H    1     0.72   0.47  0.25
-    6 Cl  17    17.35   2.00  1.96  5.91  1.10  2.97  0.90  2.52
+    3 H    1     0.71   0.46  0.24
+    4 H    1     0.71   0.47  0.24
+    5 H    1     0.72   0.48  0.24
+    6 Cl  17    17.36   2.00  1.96  5.91  1.10  2.96  0.90  2.53
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -29178,19 +21285,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -1.162506      0.000000     15.211560
-     1   0 1 0     -3.607883      0.000000     23.714580
-     1   0 0 1     -2.873654      0.000000     31.046123
+     1   1 0 0     -1.176058      0.000000     15.211372
+     1   0 1 0     -3.613655      0.000000     23.761723
+     1   0 0 1     -2.899018      0.000000     31.055736
 
-     2   2 0 0    -19.779991      0.000000     22.858741
-     2   1 1 0     -2.360983      0.000000     -3.176849
-     2   1 0 1     -1.643881      0.000000     29.248871
-     2   0 2 0    -49.675678      0.000000    381.488713
-     2   0 1 1    -11.123204      0.000000     79.813871
-     2   0 0 2    -24.489181      0.000000     75.038014
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -19.758577      0.000000     22.899283
+     2   1 1 0     -2.371318      0.000000     -3.289352
+     2   1 0 1     -1.646781      0.000000     29.309663
+     2   0 2 0    -49.826119      0.000000    382.837507
+     2   0 1 1    -11.169354      0.000000     79.859871
+     2   0 0 2    -24.481293      0.000000     75.120782
 
                               NWChem Gradients Module
                               -----------------------
@@ -29207,43 +21311,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.459835   1.009476  -0.638278   -0.000916   0.031624   0.006188
-   2 F       0.620910   5.645610   2.366601    0.001650   0.011100   0.004691
-   3 H       0.060452   2.466098   0.609365   -0.005320  -0.028183  -0.016388
-   4 H       0.493290   0.957325  -2.422435    0.000161  -0.003126   0.002251
-   5 H      -2.431385   0.575113  -0.768117    0.002614  -0.003547   0.000992
-   6 Cl      0.838825  -2.185371   0.950445    0.001811  -0.007867   0.002266
+   1 C      -0.463811   1.023498  -0.641182    0.001493   0.041993   0.012224
+   2 F       0.621311   5.653861   2.368063    0.000034   0.008600   0.002605
+   3 H       0.059707   2.451442   0.604260   -0.007100  -0.034248  -0.020892
+   4 H       0.493409   0.956498  -2.418834   -0.000277  -0.003833   0.003135
+   5 H      -2.428214   0.573884  -0.765949    0.004098  -0.003852   0.001144
+   6 Cl      0.839856  -2.190932   0.951223    0.001751  -0.008660   0.001784
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
+                 |  CPU   |       0.00   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
+                 |  WALL  |       0.00   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     9
- neb: final energy  -595.64888761981069     
- neb: sum0a,sum0b,sum0,sum0_old=  0.12036750707116994        9.3998608455069049E-002   9.3998608455069049E-002  0.12036750707116994                         1 T  0.10000000000000002     
- neb: imax,Gmax=                   99   8.4255506294834415E-002
+ neb: final energy  -595.64942057461383     
+ neb: sum0a,sum0b,sum0,sum0_old=  0.18686625187579445       0.15381489346994817       0.15381489346994817       0.18686625187579445                         1 T  0.10000000000000002     
+ neb: imax,Gmax=                   99  0.11024724324292534     
 
- neb: Path Energy #                    4
+ neb: Path Energy #                    2
  neb: ----------------------------
- neb:                     1  -595.76264714259776     
- neb:                     2  -595.74963508076246     
- neb:                     3  -595.70991429795822     
- neb:                     4  -595.66141048355416     
- neb:                     5  -595.62895394092118     
- neb:                     6  -595.62262763910121     
- neb:                     7  -595.63097573828009     
- neb:                     8  -595.64338536565663     
- neb:                     9  -595.64888761981069     
- neb:                    10  -595.64682363509269     
+ neb:                     1  -595.76451116536055     
+ neb:                     2  -595.74767830713267     
+ neb:                     3  -595.70598413320920     
+ neb:                     4  -595.65784654361391     
+ neb:                     5  -595.62447046117961     
+ neb:                     6  -595.61609609907873     
+ neb:                     7  -595.62540058479101     
+ neb:                     8  -595.63932303333979     
+ neb:                     9  -595.64942057461383     
+ neb:                    10  -595.64853155068727     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.596E+03                                                *                           
+ neb:   :                                              *                  *                 
+ neb:   :                                                                                   
+ neb:   :                                                                          *        
+ neb:   :                                                                                  *
+ neb:   :                                    *                                              
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                           *                                                       
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                 *                                                                 
+ neb:   :                                                                                   
+ neb: -0.596E+03 *                                                                          
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.550E+01                            0.100E+02
+ neb:                                            Path
 
-
- XYZ FILE for bead_list:bead_list                                         
+ XYZ FILE for bead_list:bead                                              
  ------------------------------------------
                     6
- energy=  -595.76264714259776     
+energy=   -595.764511
 C          -0.129967    1.217025    0.011417
 F          -0.349175    2.621331   -0.010145
 H           0.429645    0.964579    0.895286
@@ -29251,71 +21380,71 @@ H           0.422060    0.933614   -0.867230
 H          -1.081276    0.715716    0.024032
 Cl          0.244232   -1.971061   -0.001723
                     6
- energy=  -595.74963508076246     
-C          -0.149594    1.151396   -0.036784
-F          -0.260893    2.651939    0.150293
-H           0.384829    0.993569    0.828804
-H           0.399300    0.880889   -0.924417
-H          -1.110773    0.664745   -0.035053
-Cl          0.272650   -1.861334    0.068795
+energy=   -595.747678
+C          -0.147294    1.140561   -0.035461
+F          -0.262680    2.662120    0.149395
+H           0.382204    1.001429    0.826286
+H           0.401207    0.879903   -0.921141
+H          -1.108438    0.663848   -0.031575
+Cl          0.270519   -1.866657    0.064133
                     6
- energy=  -595.70991429795822     
-C          -0.167487    1.070054   -0.086224
-F          -0.174898    2.695076    0.309511
-H           0.339634    1.030459    0.764204
-H           0.378862    0.827568   -0.980637
-H          -1.140250    0.613032   -0.091389
-Cl          0.299657   -1.754985    0.136174
+energy=   -595.705984
+C          -0.164080    1.058034   -0.082955
+F          -0.177441    2.707149    0.307800
+H           0.335104    1.040732    0.758479
+H           0.380900    0.826496   -0.974364
+H          -1.135305    0.612243   -0.086286
+Cl          0.296341   -1.763449    0.128964
                     6
- energy=  -595.66141048355416     
-C          -0.181987    0.972092   -0.133897
-F          -0.092454    2.748124    0.465145
-H           0.293516    1.078233    0.700259
-H           0.360662    0.776031   -1.033527
-H          -1.168180    0.562972   -0.143760
-Cl          0.323961   -1.656249    0.197417
+energy=   -595.657847
+C          -0.179129    0.968323   -0.129326
+F          -0.093617    2.755983    0.464820
+H           0.287198    1.084607    0.690299
+H           0.361368    0.773888   -1.026237
+H          -1.161478    0.561388   -0.139448
+Cl          0.321176   -1.662985    0.191528
                     6
- energy=  -595.62895394092118     
-C          -0.193064    0.866762   -0.176910
-F          -0.011179    2.802064    0.618588
-H           0.244753    1.132588    0.633004
-H           0.342897    0.725755   -1.083714
-H          -1.194199    0.514291   -0.194096
-Cl          0.346311   -1.560256    0.254765
+energy=   -595.624470
+C          -0.192655    0.875699   -0.173832
+F          -0.010183    2.805405    0.621361
+H           0.237995    1.131105    0.620493
+H           0.342041    0.721667   -1.077244
+H          -1.187027    0.510965   -0.191895
+Cl          0.345347   -1.563637    0.252755
                     6
- energy=  -595.62262763910121     
-C          -0.203152    0.767388   -0.216704
-F           0.071669    2.850548    0.773697
-H           0.192664    1.186271    0.560044
-H           0.323954    0.673686   -1.133055
-H          -1.218123    0.464334   -0.245031
-Cl          0.368506   -1.461023    0.312687
+energy=   -595.616096
+C          -0.205611    0.785390   -0.216474
+F           0.073762    2.852909    0.778188
+H           0.187442    1.177240    0.548233
+H           0.322341    0.668852   -1.127799
+H          -1.211859    0.460079   -0.244565
+Cl          0.369443   -1.463267    0.314054
                     6
- energy=  -595.63097573828009     
-C          -0.214880    0.681113   -0.256509
-F           0.156988    2.895779    0.932458
-H           0.138959    1.232850    0.482299
-H           0.303627    0.618897   -1.182588
-H          -1.241413    0.411968   -0.297971
-Cl          0.392238   -1.359403    0.373949
+energy=   -595.625401
+C          -0.219057    0.700074   -0.257938
+F           0.158469    2.898909    0.935740
+H           0.135791    1.220714    0.473481
+H           0.302296    0.615048   -1.178350
+H          -1.236277    0.408374   -0.297820
+Cl          0.394295   -1.361916    0.376526
                     6
- energy=  -595.64338536565663     
-C          -0.227757    0.601791   -0.294853
-F           0.242635    2.940801    1.091929
-H           0.085415    1.272704    0.404019
-H           0.281891    0.562992   -1.229910
-H          -1.263684    0.359695   -0.356933
-Cl          0.417018   -1.256779    0.437386
+energy=   -595.639323
+C          -0.231641    0.618341   -0.298362
+F           0.243630    2.945148    1.093952
+H           0.083587    1.260817    0.397024
+H           0.281573    0.561134   -1.228905
+H          -1.260555    0.356364   -0.351344
+Cl          0.418924   -1.260599    0.439273
                     6
- energy=  -595.64888761981069     
-C          -0.243334    0.534192   -0.337762
-F           0.328571    2.987527    1.252351
-H           0.031990    1.305002    0.322462
-H           0.261038    0.506594   -1.281897
-H          -1.286633    0.304337   -0.406470
-Cl          0.443887   -1.156448    0.502954
+energy=   -595.649421
+C          -0.245438    0.541612   -0.339299
+F           0.328783    2.991893    1.253125
+H           0.031596    1.297247    0.319761
+H           0.261101    0.506157   -1.279991
+H          -1.284955    0.303686   -0.405322
+Cl          0.444432   -1.159391    0.503365
                     6
- energy=  -595.64682363509269     
+energy=   -595.648532
 C          -0.260082    0.465317   -0.381633
 F           0.414123    3.040166    1.412717
 H          -0.019845    1.332382    0.243257
@@ -29330,6 +21459,7 @@ Cl          0.470054   -1.059075    0.567428
      nbeads         =        10
      nhist          =        10
      natoms         =         6
+     system type    =         0
      stepsize       = 0.100E+00
      trust          = 0.100E+00
      kbeads         = 0.100E+00
@@ -29337,38 +21467,66 @@ Cl          0.470054   -1.059075    0.567428
      Grms tolerance = 0.300E-03
      Xmax tolerance = 0.180E-03
      Xrms tolerance = 0.120E-03
+     First Replica  = frozen
+     Last Replica   = frozen
       
 
      Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
      ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb    4    -595.666732    -595.628954    -595.762647    -595.622628  0.08426  0.02285  0.00492  0.00372     64.1
+@neb    2    -595.663639    -595.624470    -595.764511    -595.616096  0.11025  0.02923  0.00286  0.00053     57.3
                                                                     
 
- it,converged=                    4 F
- neb: iteration #                    5
+ it,converged=                    2 F
+ neb: iteration #                    3
  neb: using fixed point
- neb: |<s|s>|,<g|s>=   7.4764158580611861E-002  0.17501083194657066     
+ neb: |<s|s>|,<g|s>=   5.3949688184671094E-002  0.17468300875204718     
  neb: taking fixed point step, running internal beads
  neb: running bead                     2
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.28056471    2.16518575   -0.06838897     2.000
+     2   -0.49450180    5.02223861    0.28341901     1.720
+     3    0.72439469    1.88586285    1.56372854     1.300
+     4    0.75671607    1.66330629   -1.74363404     1.300
+     5   -2.09673356    1.25500198   -0.06247940     1.300
+     6    0.51294582   -3.52334405    0.12493582     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     24,     0 )       0
+    3 (     13,     0 )       0
+    4 (     14,     0 )       0
+    5 (     14,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      111
+ molecular surface =    107.160 angstrom**2
+ molecular volume  =     66.103 angstrom**3
+ G(cav/disp)       =      1.396 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -29377,31 +21535,6 @@ Cl          0.470054   -1.059075    0.567428
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.28494103    2.18675208   -0.07009914     2.000
-     2   -0.49148195    4.99987191    0.28410116     1.720
-     3    0.72985568    1.86594619    1.56799418     1.300
-     4    0.75175812    1.66749763   -1.75008669     1.300
-     5   -2.10111095    1.25898901   -0.07061153     1.300
-     6    0.51817664   -3.51080538    0.13628298     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   174 )     174
-    2 (     24,   367 )     367
-    3 (      9,   134 )     134
-    4 (     10,   140 )     140
-    5 (     14,   133 )     133
-    6 (     28,   508 )     508
- number of -cosmo- surface points =      103
- molecular surface =     90.408 angstrom**2
- molecular volume  =     55.830 angstrom**3
- G(cav/disp)       =      1.312 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -29437,7 +21570,7 @@ Cl          0.470054   -1.059075    0.567428
 
 
 
- Forming initial guess at      64.1s
+ Forming initial guess at      57.7s
 
 
  Loading old vectors from job with title :
@@ -29445,7 +21578,7 @@ Cl          0.470054   -1.059075    0.567428
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at      64.1s
+ Starting SCF solution at      57.7s
 
 
 
@@ -29458,284 +21591,276 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 103
-rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 103
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.818D+04 #integrals = 1.672D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.7507687126  3.16D-02  9.30D-03     63.0
-                 2     -595.7508385763  6.01D-04  2.41D-04     63.1
-                 3     -595.7508387863  5.80D-05  2.63D-05     63.2
-                 4     -595.7508387861  5.05D-06  2.11D-06     63.2
-                 5     -595.7508386668  1.19D-06  3.91D-07     63.3
-                 6     -595.7508387489  5.33D-07  1.74D-07     63.4
+                 1     -595.7488477497  2.56D-02  7.29D-03     57.7
+                 2     -595.7488923614  5.28D-04  1.83D-04     57.8
+                 3     -595.7488924075  4.92D-05  2.50D-05     58.0
+                 4     -595.7488924073  6.01D-06  3.08D-06     58.2
+                 5     -595.7488924042  7.91D-07  3.93D-07     58.3
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7508387489
- (electrostatic) solvation energy =       595.7508387489 (******** kcal/mol)
+                 sol phase energy =      -595.7488924042
+ (electrostatic) solvation energy =       595.7488924042 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.750838748922
-      One-electron energy =  -1000.685613157990
-      Two-electron energy =    317.853475080100
- Nuclear repulsion energy =     80.569216212005
-             COSMO energy =      6.512083116962
+         Total SCF energy =   -595.748892404183
+      One-electron energy =  -1000.166403347064
+      Two-electron energy =    317.567171402322
+ Nuclear repulsion energy =     80.251094180123
+             COSMO energy =      6.599245360437
 
-        Time for solution =      0.4s
+        Time for solution =      0.7s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9731
-    2  -26.0918
-    3  -11.2225
-    4  -10.3620
-    5   -7.8249
-    6   -7.8248
-    7   -7.8248
-    8   -1.5024
-    9   -0.9498
-   10   -0.9287
-   11   -0.6510
-   12   -0.6357
-   13   -0.5895
-   14   -0.5114
-   15   -0.5109
-   16   -0.3632
-   17   -0.3630
-   18   -0.3598
-   19    0.2948
-   20    0.3212
-   21    0.3636
-   22    0.3784
-   23    0.7383
-   24    0.8661
-   25    0.8691
-   26    0.8738
-   27    0.9440
-   28    0.9562
+    1 -103.9773
+    2  -26.0877
+    3  -11.2242
+    4  -10.3663
+    5   -7.8291
+    6   -7.8291
+    7   -7.8291
+    8   -1.4942
+    9   -0.9541
+   10   -0.9328
+   11   -0.6501
+   12   -0.6332
+   13   -0.5817
+   14   -0.5145
+   15   -0.5139
+   16   -0.3674
+   17   -0.3672
+   18   -0.3641
+   19    0.2872
+   20    0.3172
+   21    0.3625
+   22    0.3759
+   23    0.7336
+   24    0.8607
+   25    0.8649
+   26    0.8690
+   27    0.9386
+   28    0.9525
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    9  Occ=2.000000D+00  E=-9.497663D-01
-              MO Center=  1.2D-01, -6.9D-01,  4.3D-02, r^2= 3.1D+00
+ Vector    8  Occ=2.000000D+00  E=-1.494221D+00
+              MO Center= -2.5D-01,  2.5D+00,  1.4D-01, r^2= 4.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.432704  6 Cl s                 34      0.434352  6 Cl s          
-    26     -0.361524  6 Cl s                  6      0.352342  1 C  s          
-    15     -0.153921  2 F  s          
+    15      0.780980  2 F  s                 10     -0.246436  2 F  s          
+    11      0.235272  2 F  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.286908D-01
-              MO Center=  2.7D-02,  9.7D-03,  3.2D-02, r^2= 3.4D+00
+ Vector    9  Occ=2.000000D+00  E=-9.541117D-01
+              MO Center=  1.2D-01, -7.0D-01,  4.0D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.463422  1 C  s                 34     -0.362043  6 Cl s          
-    30     -0.346360  6 Cl s                 26      0.292756  6 Cl s          
-    15     -0.204313  2 F  s                  2      0.169089  1 C  s          
-     1     -0.159749  1 C  s          
+    30      0.433201  6 Cl s                 34      0.434912  6 Cl s          
+    26     -0.361961  6 Cl s                  6      0.352599  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.510324D-01
-              MO Center= -1.8D-01,  1.8D+00,  7.3D-02, r^2= 1.5D+00
+ Vector   10  Occ=2.000000D+00  E=-9.327747D-01
+              MO Center=  2.8D-02, -7.7D-04,  3.1D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.292786  2 F  pz                14      0.270966  2 F  pz         
-     5      0.254837  1 C  pz                 9      0.218630  1 C  pz         
-    16      0.192961  2 F  px                12      0.177855  2 F  px         
-    19      0.166713  3 H  s          
+     6      0.465758  1 C  s                 34     -0.361353  6 Cl s          
+    30     -0.345819  6 Cl s                 26      0.292253  6 Cl s          
+    15     -0.198934  2 F  s                  2      0.170131  1 C  s          
+     1     -0.160639  1 C  s          
 
- Vector   12  Occ=2.000000D+00  E=-6.357237D-01
-              MO Center= -2.4D-01,  1.8D+00, -2.3D-02, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-6.501153D-01
+              MO Center= -1.7D-01,  1.7D+00,  7.4D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.337280  2 F  px                12      0.311284  2 F  px         
-     3      0.237236  1 C  px                 7      0.236894  1 C  px         
-    18     -0.201019  2 F  pz                14     -0.185466  2 F  pz         
+    18      0.276670  2 F  pz                 5      0.264354  1 C  pz         
+    14      0.255980  2 F  pz                 9      0.221230  1 C  pz         
+    16      0.184078  2 F  px                19      0.177553  3 H  s          
+    12      0.169596  2 F  px                 3      0.150304  1 C  px         
 
- Vector   13  Occ=2.000000D+00  E=-5.894579D-01
-              MO Center= -2.1D-01,  2.2D+00,  1.2D-01, r^2= 1.3D+00
+ Vector   12  Occ=2.000000D+00  E=-6.332042D-01
+              MO Center= -2.4D-01,  1.8D+00, -3.9D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.462572  2 F  py                13      0.388479  2 F  py         
-     4     -0.249079  1 C  py                18      0.196482  2 F  pz         
-    14      0.170468  2 F  pz                 8     -0.164326  1 C  py         
+    16      0.321549  2 F  px                12      0.296742  2 F  px         
+     3      0.246732  1 C  px                 7      0.240248  1 C  px         
+    18     -0.193547  2 F  pz                14     -0.178593  2 F  pz         
+    21      0.151038  4 H  s          
 
- Vector   14  Occ=2.000000D+00  E=-5.114213D-01
-              MO Center= -3.0D-01,  1.8D+00, -2.9D-02, r^2= 1.6D+00
+ Vector   13  Occ=2.000000D+00  E=-5.817123D-01
+              MO Center= -2.2D-01,  2.2D+00,  1.2D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.445493  2 F  px                12      0.377516  2 F  px         
-     3     -0.275179  1 C  px                24      0.220141  5 H  s          
-    23      0.203968  5 H  s                 22     -0.172570  4 H  s          
-    21     -0.159408  4 H  s          
+    17      0.462170  2 F  py                13      0.388188  2 F  py         
+     4     -0.244290  1 C  py                18      0.200963  2 F  pz         
+    14      0.174044  2 F  pz                 8     -0.170969  1 C  py         
 
- Vector   15  Occ=2.000000D+00  E=-5.108924D-01
-              MO Center= -8.3D-02,  1.9D+00,  1.4D-01, r^2= 1.5D+00
+ Vector   14  Occ=2.000000D+00  E=-5.144643D-01
+              MO Center= -3.0D-01,  1.8D+00, -1.2D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.437386  2 F  pz                14      0.371659  2 F  pz         
-     5     -0.273148  1 C  pz                19     -0.212539  3 H  s          
-    20     -0.181057  3 H  s          
+    16      0.461455  2 F  px                12      0.392416  2 F  px         
+     3     -0.266524  1 C  px                24      0.212681  5 H  s          
+    23      0.197153  5 H  s                 22     -0.164896  4 H  s          
+    21     -0.153273  4 H  s          
 
- Vector   16  Occ=2.000000D+00  E=-3.631851D-01
-              MO Center=  2.7D-01, -1.8D+00,  7.2D-02, r^2= 1.3D+00
+ Vector   15  Occ=2.000000D+00  E=-5.138656D-01
+              MO Center= -9.8D-02,  2.0D+00,  1.4D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.579554  6 Cl pz                33      0.548962  6 Cl pz         
-    29     -0.262731  6 Cl pz         
+    18      0.449780  2 F  pz                14      0.383315  2 F  pz         
+     5     -0.264164  1 C  pz                19     -0.205252  3 H  s          
+    20     -0.170046  3 H  s                 17     -0.155879  2 F  py         
 
- Vector   17  Occ=2.000000D+00  E=-3.629965D-01
-              MO Center=  2.7D-01, -1.8D+00,  7.2D-02, r^2= 1.3D+00
+ Vector   16  Occ=2.000000D+00  E=-3.673925D-01
+              MO Center=  2.7D-01, -1.9D+00,  6.6D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.577426  6 Cl px                31      0.547321  6 Cl px         
-    27     -0.261905  6 Cl px         
+    37      0.562781  6 Cl pz                33      0.533416  6 Cl pz         
+    29     -0.255256  6 Cl pz         
 
- Vector   18  Occ=2.000000D+00  E=-3.598176D-01
-              MO Center=  2.7D-01, -1.8D+00,  7.3D-02, r^2= 1.5D+00
+ Vector   17  Occ=2.000000D+00  E=-3.672290D-01
+              MO Center=  2.7D-01, -1.9D+00,  6.5D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.575213  6 Cl py                32      0.551546  6 Cl py         
-    28     -0.263234  6 Cl py         
+    35      0.562418  6 Cl px                31      0.533347  6 Cl px         
+    27     -0.255193  6 Cl px         
 
- Vector   19  Occ=0.000000D+00  E= 2.948493D-01
-              MO Center= -8.5D-02,  1.3D+00,  1.0D-01, r^2= 2.3D+00
+ Vector   18  Occ=2.000000D+00  E=-3.641004D-01
+              MO Center=  2.7D-01, -1.8D+00,  6.7D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.139572  1 C  s                 20     -1.048095  3 H  s          
-     8     -0.958132  1 C  py                24     -0.550370  5 H  s          
-    22     -0.537991  4 H  s                 15      0.429283  2 F  s          
-    17     -0.348044  2 F  py                 4     -0.311556  1 C  py         
-     7      0.273844  1 C  px                 9      0.239619  1 C  pz         
+    36      0.577059  6 Cl py                32      0.553089  6 Cl py         
+    28     -0.263993  6 Cl py         
 
- Vector   20  Occ=0.000000D+00  E= 3.212012D-01
-              MO Center= -2.9D-01,  8.7D-01, -4.1D-01, r^2= 2.8D+00
+ Vector   19  Occ=0.000000D+00  E= 2.872371D-01
+              MO Center= -1.1D-01,  1.3D+00,  7.4D-02, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.927016  1 C  s                 22     -1.183991  4 H  s          
-    24     -1.123602  5 H  s                  9     -0.439433  1 C  pz         
-    17      0.310744  2 F  py                15     -0.288346  2 F  s          
-    20     -0.244843  3 H  s                  7     -0.227861  1 C  px         
-    30      0.196490  6 Cl s                 13      0.174543  2 F  py         
+     8      0.939712  1 C  py                20      0.903846  3 H  s          
+     6     -0.808076  1 C  s                 15     -0.459029  2 F  s          
+    17      0.402073  2 F  py                24      0.390681  5 H  s          
+    22      0.367648  4 H  s                  4      0.337102  1 C  py         
+     7     -0.275976  1 C  px                 9     -0.258652  1 C  pz         
 
- Vector   21  Occ=0.000000D+00  E= 3.636288D-01
-              MO Center= -3.7D-01,  7.8D-01, -4.3D-01, r^2= 2.7D+00
+ Vector   20  Occ=0.000000D+00  E= 3.171568D-01
+              MO Center= -2.7D-01,  8.1D-01, -3.6D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.514582  5 H  s                 22      1.461075  4 H  s          
-     7     -1.196057  1 C  px                 9      0.680269  1 C  pz         
-     3     -0.276651  1 C  px                 8     -0.167390  1 C  py         
-     5      0.157803  1 C  pz         
+     6      2.115491  1 C  s                 22     -1.218967  4 H  s          
+    24     -1.193311  5 H  s                 20     -0.492549  3 H  s          
+     9     -0.340078  1 C  pz                17      0.255582  2 F  py         
+    15     -0.214319  2 F  s                 30      0.189321  6 Cl s          
+     1     -0.173219  1 C  s                  7     -0.168255  1 C  px         
 
- Vector   22  Occ=0.000000D+00  E= 3.784254D-01
-              MO Center=  2.7D-01,  9.9D-01,  6.3D-01, r^2= 2.3D+00
+ Vector   21  Occ=0.000000D+00  E= 3.624816D-01
+              MO Center= -3.6D-01,  7.8D-01, -4.4D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.944582  3 H  s                  9     -1.197176  1 C  pz         
-     6     -0.686241  1 C  s                  7     -0.633870  1 C  px         
-    22     -0.627182  4 H  s                 24     -0.611307  5 H  s          
-     8     -0.439304  1 C  py                15      0.297686  2 F  s          
-    17     -0.255894  2 F  py                 5     -0.238000  1 C  pz         
+    24     -1.518888  5 H  s                 22      1.482647  4 H  s          
+     7     -1.207506  1 C  px                 9      0.681310  1 C  pz         
+     3     -0.275323  1 C  px                 8     -0.169699  1 C  py         
+     5      0.156383  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.383313D-01
-              MO Center=  2.5D-01, -1.7D+00,  6.3D-02, r^2= 2.8D+00
+ Vector   22  Occ=0.000000D+00  E= 3.758574D-01
+              MO Center=  2.8D-01,  9.8D-01,  6.3D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.741624  6 Cl s                 34     -1.600133  6 Cl s          
-    26     -0.417294  6 Cl s                  6     -0.379514  1 C  s          
-     4     -0.277970  1 C  py                 8      0.197163  1 C  py         
-    20      0.165864  3 H  s          
+    20      2.005458  3 H  s                  9     -1.241139  1 C  pz         
+    22     -0.674691  4 H  s                  7     -0.653455  1 C  px         
+     6     -0.648290  1 C  s                 24     -0.636077  5 H  s          
+     8     -0.399948  1 C  py                15      0.249937  2 F  s          
+     5     -0.242142  1 C  pz                17     -0.220774  2 F  py         
 
- Vector   24  Occ=0.000000D+00  E= 8.660883D-01
-              MO Center=  1.7D-01, -1.4D+00,  3.8D-02, r^2= 3.2D+00
+ Vector   23  Occ=0.000000D+00  E= 7.335847D-01
+              MO Center=  2.4D-01, -1.7D+00,  5.8D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.121422  6 Cl pz                37     -1.034706  6 Cl pz         
-     9     -0.638376  1 C  pz                29     -0.326087  6 Cl pz         
-    19      0.254989  3 H  s                 20      0.218787  3 H  s          
-    31      0.216665  6 Cl px                 5      0.214754  1 C  pz         
-    21     -0.208879  4 H  s                 35     -0.199784  6 Cl px         
+    30      1.741064  6 Cl s                 34     -1.598656  6 Cl s          
+    26     -0.417395  6 Cl s                  6     -0.382826  1 C  s          
+     4     -0.281535  1 C  py                 8      0.202180  1 C  py         
+    20      0.161850  3 H  s          
 
- Vector   25  Occ=0.000000D+00  E= 8.690915D-01
-              MO Center=  2.3D-01, -1.5D+00,  6.4D-02, r^2= 2.9D+00
+ Vector   24  Occ=0.000000D+00  E= 8.606816D-01
+              MO Center=  1.6D-01, -1.3D+00,  1.9D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.105586  6 Cl px                35     -1.023504  6 Cl px         
-     7     -0.538660  1 C  px                27     -0.321196  6 Cl px         
-    32      0.280528  6 Cl py                36     -0.254661  6 Cl py         
-    33     -0.237204  6 Cl pz                23     -0.231692  5 H  s          
-    37      0.219169  6 Cl pz                21      0.181327  4 H  s          
+    33      1.078175  6 Cl pz                37     -0.993718  6 Cl pz         
+     9     -0.653206  1 C  pz                31      0.329316  6 Cl px         
+    29     -0.313603  6 Cl pz                35     -0.303562  6 Cl px         
+    19      0.276490  3 H  s                 20      0.239417  3 H  s          
+     7     -0.236937  1 C  px                 5      0.222928  1 C  pz         
 
- Vector   26  Occ=0.000000D+00  E= 8.737769D-01
-              MO Center=  1.8D-01, -1.1D+00,  4.5D-02, r^2= 3.5D+00
+ Vector   25  Occ=0.000000D+00  E= 8.648781D-01
+              MO Center=  2.3D-01, -1.5D+00,  6.5D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.016210  6 Cl py                36     -0.902614  6 Cl py         
-     4     -0.486761  1 C  py                 8      0.416234  1 C  py         
-     6     -0.316052  1 C  s                 28     -0.297761  6 Cl py         
-    31     -0.288175  6 Cl px                35      0.261884  6 Cl px         
-    23      0.173762  5 H  s                 34      0.166127  6 Cl s          
+    31      1.076084  6 Cl px                35     -0.996128  6 Cl px         
+     7     -0.526144  1 C  px                33     -0.365378  6 Cl pz         
+    37      0.337806  6 Cl pz                27     -0.312627  6 Cl px         
+    32      0.258416  6 Cl py                36     -0.234487  6 Cl py         
+    23     -0.225897  5 H  s                 21      0.202009  4 H  s          
 
- Vector   27  Occ=0.000000D+00  E= 9.439605D-01
-              MO Center= -1.6D-01,  7.2D-01, -1.7D-01, r^2= 3.2D+00
+ Vector   26  Occ=0.000000D+00  E= 8.690049D-01
+              MO Center=  1.9D-01, -1.2D+00,  4.4D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.173600  1 C  pz                 7      0.742177  1 C  px         
-     5     -0.605080  1 C  pz                19     -0.495901  3 H  s          
-    33      0.422723  6 Cl pz                37     -0.419283  6 Cl pz         
-     3     -0.396813  1 C  px                23      0.279927  5 H  s          
-    31      0.250172  6 Cl px                35     -0.248420  6 Cl px         
+    32      1.024757  6 Cl py                36     -0.909959  6 Cl py         
+     4     -0.473486  1 C  py                 8      0.406085  1 C  py         
+     6     -0.317319  1 C  s                 28     -0.300284  6 Cl py         
+    31     -0.281100  6 Cl px                35      0.255302  6 Cl px         
+    34      0.186917  6 Cl s                 30     -0.176687  6 Cl s          
 
- Vector   28  Occ=0.000000D+00  E= 9.562216D-01
-              MO Center= -6.7D-02,  8.8D-01,  8.0D-02, r^2= 2.9D+00
+ Vector   27  Occ=0.000000D+00  E= 9.386145D-01
+              MO Center= -1.5D-01,  6.6D-01, -1.7D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.117789  1 C  px                 9     -0.725656  1 C  pz         
-     3     -0.613353  1 C  px                21     -0.476651  4 H  s          
-    23      0.451036  5 H  s                  5      0.396013  1 C  pz         
-    35     -0.355543  6 Cl px                31      0.353405  6 Cl px         
-    33     -0.238407  6 Cl pz                37      0.239287  6 Cl pz         
+     9      1.166564  1 C  pz                 7      0.737682  1 C  px         
+     5     -0.594757  1 C  pz                19     -0.492904  3 H  s          
+    33      0.442943  6 Cl pz                37     -0.438828  6 Cl pz         
+     3     -0.390902  1 C  px                23      0.276970  5 H  s          
+    31      0.263016  6 Cl px                35     -0.260929  6 Cl px         
+
+ Vector   28  Occ=0.000000D+00  E= 9.525411D-01
+              MO Center= -6.3D-02,  8.7D-01,  8.2D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.121698  1 C  px                 9     -0.728599  1 C  pz         
+     3     -0.609504  1 C  px                21     -0.477172  4 H  s          
+    23      0.451481  5 H  s                  5      0.393679  1 C  pz         
+    35     -0.357543  6 Cl px                31      0.355159  6 Cl px         
+    33     -0.240037  6 Cl pz                37      0.241054  6 Cl pz         
 
 
  center of mass
  --------------
- x =   0.06869088 y =   0.04771219 z =   0.13142717
+ x =   0.06602577 y =   0.04393636 z =   0.12593607
 
  moments of inertia (a.u.)
  ------------------
-         977.707273252445         118.034932940132           0.589501690634
-         118.034932940132          26.802758902495          -7.901244600986
-           0.589501690634          -7.901244600986         991.270377745437
+         983.945320156281         117.877836063655           0.821180883935
+         117.877836063655          26.593180796648          -9.460780317313
+           0.821180883935          -9.460780317313         997.406094366578
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.24   1.99  0.39  1.53  1.04  1.29
-    2 F    9     9.46   1.98  0.44  2.45  1.55  3.04
-    3 H    1     0.76   0.51  0.25
-    4 H    1     0.78   0.49  0.30
+    1 C    6     6.25   1.99  0.39  1.53  1.05  1.29
+    2 F    9     9.46   1.98  0.44  2.44  1.55  3.04
+    3 H    1     0.76   0.52  0.24
+    4 H    1     0.78   0.49  0.29
     5 H    1     0.78   0.49  0.29
     6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.14
 
@@ -29746,19 +21871,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.408098      0.000000      2.056522
-     1   0 1 0      2.188882      0.000000      3.228101
-     1   0 0 1     -0.276138      0.000000      4.200422
+     1   1 0 0     -0.396310      0.000000      1.970552
+     1   0 1 0      2.159435      0.000000      3.098584
+     1   0 0 1     -0.269301      0.000000      4.021961
 
-     2   2 0 0    -20.407348      0.000000     12.738255
-     2   1 1 0      2.768435      0.000000    -56.811238
-     2   1 0 1      0.011507      0.000000      0.040817
-     2   0 2 0    -41.647445      0.000000    471.064962
-     2   0 1 1     -0.054767      0.000000      3.649245
-     2   0 0 2    -20.062011      0.000000      6.598042
-
-
- Parallel integral file used       4 records with       0 large values
+     2   2 0 0    -20.370273      0.000000     12.639674
+     2   1 1 0      2.784834      0.000000    -56.726886
+     2   1 0 1      0.008771      0.000000     -0.112462
+     2   0 2 0    -41.949463      0.000000    474.069404
+     2   0 1 1     -0.101610      0.000000      4.409239
+     2   0 0 2    -20.026772      0.000000      6.505762
 
                               NWChem Gradients Module
                               -----------------------
@@ -29775,42 +21897,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.284941   2.186752  -0.070099    0.007141  -0.043367   0.002012
-   2 F      -0.491482   4.999872   0.284101    0.010030   0.033107   0.024993
-   3 H       0.729856   1.865946   1.567994   -0.017888   0.027595  -0.023350
-   4 H       0.751758   1.667498  -1.750087    0.000932  -0.011990  -0.002147
-   5 H      -2.101111   1.258989  -0.070612    0.000428  -0.011160  -0.001734
-   6 Cl      0.518177  -3.510805   0.136283   -0.000644   0.005815   0.000227
+   1 C      -0.280565   2.165186  -0.068389    0.011661  -0.055224   0.006756
+   2 F      -0.494502   5.022239   0.283419    0.008653   0.039670   0.024976
+   3 H       0.724395   1.885863   1.563729   -0.021903   0.029797  -0.030148
+   4 H       0.756716   1.663306  -1.743634    0.000054  -0.010448  -0.000211
+   5 H      -2.096734   1.255002  -0.062479    0.002210  -0.009837  -0.001608
+   6 Cl      0.512946  -3.523344   0.124936   -0.000675   0.006042   0.000234
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.36   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.36   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     2
- neb: final energy  -595.75083874892221     
+ neb: final energy  -595.74889240418270     
  neb: running bead                     3
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.31290724    2.01003375   -0.15910531     2.000
+     2   -0.33296962    5.10589491    0.58312705     1.720
+     3    0.63692995    1.95856829    1.43810441     1.300
+     4    0.71838829    1.56242823   -1.84677602     1.300
+     5   -2.14984183    1.15729204   -0.16720565     1.300
+     6    0.56265698   -3.32596579    0.24943646     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     17,     0 )       0
+    2 (     23,     0 )       0
+    3 (     12,     0 )       0
+    4 (     14,     0 )       0
+    5 (     14,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      108
+ molecular surface =    108.142 angstrom**2
+ molecular volume  =     66.774 angstrom**3
+ G(cav/disp)       =      1.401 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -29819,31 +21967,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.31988799    2.03516081   -0.16562191     2.000
-     2   -0.32727446    5.07794740    0.58689242     1.720
-     3    0.64608209    1.93263713    1.44864885     1.300
-     4    0.71226992    1.56650070   -1.86020008     1.300
-     5   -2.15993239    1.16113694   -0.17959426     1.300
-     6    0.57099936   -3.30513154    0.26745594     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   176 )     176
-    2 (     24,   384 )     384
-    3 (      8,   119 )     119
-    4 (     10,   141 )     141
-    5 (     14,   135 )     135
-    6 (     28,   501 )     501
- number of -cosmo- surface points =      102
- molecular surface =     90.577 angstrom**2
- molecular volume  =     55.933 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -29879,7 +22002,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at      65.1s
+ Forming initial guess at      58.6s
 
 
  Loading old vectors from job with title :
@@ -29887,7 +22010,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at      65.1s
+ Starting SCF solution at      58.6s
 
 
 
@@ -29900,294 +22023,277 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 103 long, buffer is 102
-rtdb_seq_get: "cosmo:qrawe" is 103 long, buffer is 102
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.894D+04 #integrals = 1.694D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.7123545439  3.40D-02  7.77D-03     63.9
-                 2     -595.7124533827  1.13D-03  4.64D-04     64.0
-                 3     -595.7124542464  1.18D-04  6.63D-05     64.1
-                 4     -595.7124543193  1.77D-05  8.42D-06     64.2
-                 5     -595.7124542157  1.99D-06  7.93D-07     64.2
-                 6     -595.7124543217  4.56D-07  1.82D-07     64.3
+                 1     -595.7080188559  2.57D-02  5.55D-03     58.6
+                 2     -595.7080733184  6.34D-04  3.31D-04     58.8
+                 3     -595.7080734044  8.99D-05  4.94D-05     59.0
+                 4     -595.7080734031  1.43D-05  7.26D-06     59.2
+                 5     -595.7080734046  2.34D-06  1.13D-06     59.4
+                 6     -595.7080734061  4.03D-07  1.68D-07     59.5
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7124543217
- (electrostatic) solvation energy =       595.7124543217 (******** kcal/mol)
+                 sol phase energy =      -595.7080734061
+ (electrostatic) solvation energy =       595.7080734061 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.712454321730
-      One-electron energy =  -1000.705722360477
-      Two-electron energy =    318.012659173642
- Nuclear repulsion energy =     80.448479342877
-             COSMO energy =      6.532129522228
+         Total SCF energy =   -595.708073406064
+      One-electron energy =  -1000.157459669654
+      Two-electron energy =    317.715249930463
+ Nuclear repulsion energy =     80.139941819200
+             COSMO energy =      6.594194513927
 
-        Time for solution =      0.4s
+        Time for solution =      1.0s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9752
-    2  -26.0579
-    3  -11.2294
-    4  -10.3641
-    5   -7.8270
-    6   -7.8269
-    7   -7.8269
-    8   -1.4505
-    9   -0.9583
-   10   -0.9296
-   11   -0.6457
-   12   -0.6104
-   13   -0.5374
-   14   -0.5124
-   15   -0.4986
-   16   -0.3651
-   17   -0.3648
-   18   -0.3600
-   19    0.2340
-   20    0.3103
-   21    0.3591
-   22    0.3797
-   23    0.7382
-   24    0.8593
-   25    0.8642
-   26    0.8933
-   27    0.9375
-   28    0.9521
+    1 -103.9791
+    2  -26.0521
+    3  -11.2305
+    4  -10.3681
+    5   -7.8310
+    6   -7.8308
+    7   -7.8308
+    8   -1.4429
+    9   -0.9629
+   10   -0.9341
+   11   -0.6485
+   12   -0.6114
+   13   -0.5305
+   14   -0.5120
+   15   -0.4977
+   16   -0.3688
+   17   -0.3686
+   18   -0.3638
+   19    0.2240
+   20    0.3104
+   21    0.3589
+   22    0.3799
+   23    0.7346
+   24    0.8527
+   25    0.8601
+   26    0.8897
+   27    0.9315
+   28    0.9473
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.450472D+00
+ Vector    8  Occ=2.000000D+00  E=-1.442898D+00
               MO Center= -1.7D-01,  2.6D+00,  2.9D-01, r^2= 4.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.790637  2 F  s                 10     -0.248658  2 F  s          
-    11      0.237475  2 F  s          
+    15      0.792175  2 F  s                 10     -0.248982  2 F  s          
+    11      0.237743  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-9.583289D-01
-              MO Center=  8.6D-02, -3.7D-01,  5.4D-02, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-9.629302D-01
+              MO Center=  7.5D-02, -3.1D-01,  4.8D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.400863  1 C  s                 30      0.394820  6 Cl s          
-    34      0.390185  6 Cl s                 26     -0.328542  6 Cl s          
-     2      0.151830  1 C  s          
+     6      0.411118  1 C  s                 30      0.385127  6 Cl s          
+    34      0.379796  6 Cl s                 26     -0.320277  6 Cl s          
+     2      0.157116  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.295574D-01
-              MO Center=  8.2D-02, -3.1D-01,  5.9D-02, r^2= 3.2D+00
+ Vector   10  Occ=2.000000D+00  E=-9.340939D-01
+              MO Center=  9.4D-02, -3.9D-01,  6.1D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.431811  1 C  s                 34     -0.409725  6 Cl s          
-    30     -0.388902  6 Cl s                 26      0.329385  6 Cl s          
-     2      0.160054  1 C  s                 15     -0.156463  2 F  s          
+     6      0.421336  1 C  s                 34     -0.419253  6 Cl s          
+    30     -0.398659  6 Cl s                 26      0.337468  6 Cl s          
+     2      0.157567  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.457471D-01
-              MO Center= -1.4D-01,  1.4D+00,  5.6D-02, r^2= 1.5D+00
+ Vector   11  Occ=2.000000D+00  E=-6.484633D-01
+              MO Center= -1.3D-01,  1.3D+00,  5.0D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.300800  1 C  pz                 9      0.222736  1 C  pz         
-    19      0.209994  3 H  s                 17     -0.180207  2 F  py         
-     3      0.168248  1 C  px                18      0.164301  2 F  pz         
-    13     -0.158901  2 F  py                14      0.152635  2 F  pz         
+     5      0.309783  1 C  pz                 9      0.224375  1 C  pz         
+    19      0.219734  3 H  s                  3      0.175261  1 C  px         
+    17     -0.165780  2 F  py         
 
- Vector   12  Occ=2.000000D+00  E=-6.103982D-01
-              MO Center= -2.3D-01,  1.4D+00, -1.0D-01, r^2= 1.6D+00
+ Vector   12  Occ=2.000000D+00  E=-6.113650D-01
+              MO Center= -2.3D-01,  1.3D+00, -1.4D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.285913  1 C  px                 7      0.260541  1 C  px         
-    16      0.253263  2 F  px                12      0.232014  2 F  px         
-    21      0.182741  4 H  s                 23     -0.180627  5 H  s          
-     5     -0.169330  1 C  pz                 9     -0.154395  1 C  pz         
+     3      0.297502  1 C  px                 7      0.261740  1 C  px         
+    16      0.225305  2 F  px                12      0.206905  2 F  px         
+    21      0.193089  4 H  s                 23     -0.190056  5 H  s          
+     5     -0.178243  1 C  pz                 9     -0.156657  1 C  pz         
 
- Vector   13  Occ=2.000000D+00  E=-5.374067D-01
-              MO Center= -1.6D-01,  2.3D+00,  2.4D-01, r^2= 1.2D+00
+ Vector   13  Occ=2.000000D+00  E=-5.304803D-01
+              MO Center= -1.7D-01,  2.4D+00,  2.4D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.407270  2 F  pz                14      0.349349  2 F  pz         
-    17      0.295489  2 F  py                13      0.247029  2 F  py         
-    16      0.189900  2 F  px                 4     -0.186444  1 C  py         
-     8     -0.176363  1 C  py                12      0.163808  2 F  px         
+    18      0.425622  2 F  pz                14      0.364746  2 F  pz         
+    17      0.270621  2 F  py                13      0.226483  2 F  py         
+    16      0.207050  2 F  px                12      0.178242  2 F  px         
+     4     -0.174484  1 C  py                 8     -0.173150  1 C  py         
 
- Vector   14  Occ=2.000000D+00  E=-5.123933D-01
-              MO Center= -2.1D-01,  2.1D+00,  1.2D-01, r^2= 1.5D+00
+ Vector   14  Occ=2.000000D+00  E=-5.119768D-01
+              MO Center= -2.0D-01,  2.3D+00,  1.5D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.462223  2 F  px                12      0.395385  2 F  px         
-    18     -0.262485  2 F  pz                14     -0.224466  2 F  pz         
-     3     -0.193823  1 C  px                22     -0.170385  4 H  s          
-    24      0.170805  5 H  s          
+    16      0.476545  2 F  px                12      0.408081  2 F  px         
+    18     -0.272755  2 F  pz                14     -0.233520  2 F  pz         
+     3     -0.176882  1 C  px                22     -0.159008  4 H  s          
+    24      0.159325  5 H  s          
 
- Vector   15  Occ=2.000000D+00  E=-4.985990D-01
-              MO Center= -1.1D-01,  2.1D+00,  2.7D-01, r^2= 1.5D+00
+ Vector   15  Occ=2.000000D+00  E=-4.976972D-01
+              MO Center= -1.2D-01,  2.1D+00,  2.7D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.379016  2 F  py                13      0.315982  2 F  py         
-    18     -0.286829  2 F  pz                14     -0.246548  2 F  pz         
-    16     -0.217852  2 F  px                 5      0.199906  1 C  pz         
-    12     -0.185927  2 F  px                19      0.184669  3 H  s          
+    17      0.404056  2 F  py                13      0.337429  2 F  py         
+    18     -0.268099  2 F  pz                14     -0.230637  2 F  pz         
+    16     -0.210232  2 F  px                 5      0.187242  1 C  pz         
+    12     -0.179430  2 F  px                19      0.174448  3 H  s          
 
- Vector   16  Occ=2.000000D+00  E=-3.650854D-01
-              MO Center=  3.0D-01, -1.7D+00,  1.4D-01, r^2= 1.3D+00
+ Vector   16  Occ=2.000000D+00  E=-3.688373D-01
+              MO Center=  3.0D-01, -1.7D+00,  1.3D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.565402  6 Cl pz                33      0.536566  6 Cl pz         
-    29     -0.256691  6 Cl pz         
+    37      0.580830  6 Cl pz                33      0.551777  6 Cl pz         
+    29     -0.263908  6 Cl pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.647768D-01
-              MO Center=  3.0D-01, -1.7D+00,  1.4D-01, r^2= 1.3D+00
+ Vector   17  Occ=2.000000D+00  E=-3.686352D-01
+              MO Center=  3.0D-01, -1.7D+00,  1.3D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.563096  6 Cl px                31      0.534863  6 Cl px         
-    27     -0.255817  6 Cl px         
+    35      0.578811  6 Cl px                31      0.550154  6 Cl px         
+    27     -0.263096  6 Cl px         
 
- Vector   18  Occ=2.000000D+00  E=-3.600007D-01
-              MO Center=  2.9D-01, -1.6D+00,  1.5D-01, r^2= 1.8D+00
+ Vector   18  Occ=2.000000D+00  E=-3.637550D-01
+              MO Center=  2.8D-01, -1.6D+00,  1.4D-01, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.574016  6 Cl py                32      0.546595  6 Cl py         
-    28     -0.261078  6 Cl py         
+    36      0.573881  6 Cl py                32      0.546143  6 Cl py         
+    28     -0.260895  6 Cl py         
 
- Vector   19  Occ=0.000000D+00  E= 2.339775D-01
-              MO Center= -1.9D-01,  1.4D+00, -4.9D-02, r^2= 1.7D+00
+ Vector   19  Occ=0.000000D+00  E= 2.240426D-01
+              MO Center= -1.9D-01,  1.4D+00, -4.6D-02, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.713438  1 C  py                17      0.427242  2 F  py         
-    20      0.396219  3 H  s                  4      0.382370  1 C  py         
-    15     -0.380205  2 F  s                 13      0.259933  2 F  py         
-     9     -0.253542  1 C  pz                 7     -0.240736  1 C  px         
-    18      0.152168  2 F  pz         
+     8      0.707118  1 C  py                17      0.424994  2 F  py         
+     4      0.389009  1 C  py                15     -0.363502  2 F  s          
+    20      0.338813  3 H  s                 13      0.261336  2 F  py         
+     9     -0.228480  1 C  pz                 7     -0.225595  1 C  px         
 
- Vector   20  Occ=0.000000D+00  E= 3.103217D-01
-              MO Center= -2.5D-01,  7.3D-01, -3.4D-01, r^2= 3.1D+00
+ Vector   20  Occ=0.000000D+00  E= 3.104381D-01
+              MO Center= -2.6D-01,  7.3D-01, -3.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.241537  1 C  s                 22     -1.263811  4 H  s          
-    24     -1.238836  5 H  s                 20     -0.806645  3 H  s          
-     8     -0.479247  1 C  py                 9     -0.215757  1 C  pz         
-     1     -0.159493  1 C  s          
+     6      2.261631  1 C  s                 22     -1.269811  4 H  s          
+    24     -1.256475  5 H  s                 20     -0.797414  3 H  s          
+     8     -0.461954  1 C  py                 9     -0.221623  1 C  pz         
+     1     -0.158946  1 C  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.590707D-01
-              MO Center= -3.8D-01,  7.3D-01, -5.0D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.588568D-01
+              MO Center= -3.7D-01,  7.2D-01, -5.1D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.497139  5 H  s                 22      1.480419  4 H  s          
-     7     -1.182601  1 C  px                 9      0.698072  1 C  pz         
-     3     -0.271624  1 C  px                 8     -0.163736  1 C  py         
-     5      0.160013  1 C  pz         
+    24     -1.511017  5 H  s                 22      1.502695  4 H  s          
+     7     -1.194193  1 C  px                 9      0.706679  1 C  pz         
+     3     -0.269947  1 C  px                 8     -0.164580  1 C  py         
+     5      0.159617  1 C  pz         
 
- Vector   22  Occ=0.000000D+00  E= 3.797316D-01
-              MO Center=  2.6D-01,  9.7D-01,  6.3D-01, r^2= 2.4D+00
+ Vector   22  Occ=0.000000D+00  E= 3.798526D-01
+              MO Center=  2.7D-01,  9.8D-01,  6.4D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.198192  3 H  s                  9     -1.322852  1 C  pz         
-     7     -0.738293  1 C  px                 6     -0.722349  1 C  s          
-    24     -0.683239  5 H  s                 22     -0.660057  4 H  s          
-     8     -0.357124  1 C  py                 5     -0.229498  1 C  pz         
-    17     -0.156958  2 F  py                15      0.150624  2 F  s          
+    20      2.270233  3 H  s                  9     -1.345366  1 C  pz         
+     6     -0.761682  1 C  s                  7     -0.754627  1 C  px         
+    24     -0.686485  5 H  s                 22     -0.660576  4 H  s          
+     8     -0.350394  1 C  py                 5     -0.226144  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.381992D-01
-              MO Center=  3.0D-01, -1.7D+00,  1.4D-01, r^2= 2.5D+00
+ Vector   23  Occ=0.000000D+00  E= 7.345985D-01
+              MO Center=  2.9D-01, -1.7D+00,  1.3D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.748589  6 Cl s                 34     -1.601166  6 Cl s          
-    26     -0.420016  6 Cl s                  6     -0.353427  1 C  s          
-     4     -0.242338  1 C  py                36      0.183994  6 Cl py         
-    32     -0.183002  6 Cl py                 8      0.175516  1 C  py         
-    20      0.152825  3 H  s          
+    30      1.750474  6 Cl s                 34     -1.602844  6 Cl s          
+    26     -0.420465  6 Cl s                  6     -0.362660  1 C  s          
+     4     -0.241646  1 C  py                36      0.175563  6 Cl py         
+    32     -0.172649  6 Cl py                 8      0.169118  1 C  py         
+    20      0.151996  3 H  s          
 
- Vector   24  Occ=0.000000D+00  E= 8.592657D-01
-              MO Center=  1.3D-01, -1.0D+00,  2.7D-02, r^2= 3.4D+00
+ Vector   24  Occ=0.000000D+00  E= 8.527398D-01
+              MO Center=  1.1D-01, -9.6D-01,  8.1D-04, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.026024  6 Cl pz                37     -0.938964  6 Cl pz         
-     9     -0.811579  1 C  pz                20      0.319261  3 H  s          
-    19      0.314266  3 H  s                 29     -0.298956  6 Cl pz         
-     7     -0.296117  1 C  px                 5      0.290592  1 C  pz         
-    31      0.278163  6 Cl px                35     -0.255072  6 Cl px         
+    33      0.976579  6 Cl pz                37     -0.890908  6 Cl pz         
+     9     -0.842760  1 C  pz                 7     -0.361613  1 C  px         
+    20      0.341366  3 H  s                 31      0.340332  6 Cl px         
+    19      0.335790  3 H  s                 35     -0.310920  6 Cl px         
+     5      0.303935  1 C  pz                29     -0.284775  6 Cl pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.642452D-01
-              MO Center=  2.5D-01, -1.2D+00,  1.1D-01, r^2= 3.1D+00
+ Vector   25  Occ=0.000000D+00  E= 8.600860D-01
+              MO Center=  2.4D-01, -1.2D+00,  1.1D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.060510  6 Cl px                35     -0.975352  6 Cl px         
-     7     -0.612564  1 C  px                33     -0.342528  6 Cl pz         
-    37      0.314830  6 Cl pz                27     -0.308583  6 Cl px         
-    23     -0.274102  5 H  s                  3      0.228410  1 C  px         
-    21      0.214822  4 H  s                 32      0.186508  6 Cl py         
+    31      1.032676  6 Cl px                35     -0.949302  6 Cl px         
+     7     -0.608973  1 C  px                33     -0.417323  6 Cl pz         
+    37      0.383565  6 Cl pz                27     -0.300517  6 Cl px         
+    23     -0.269975  5 H  s                 21      0.230948  4 H  s          
+     3      0.224999  1 C  px                 9      0.186673  1 C  pz         
 
- Vector   26  Occ=0.000000D+00  E= 8.932935D-01
-              MO Center=  2.1D-01, -1.2D+00,  1.0D-01, r^2= 2.9D+00
+ Vector   26  Occ=0.000000D+00  E= 8.896697D-01
+              MO Center=  2.1D-01, -1.2D+00,  9.7D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.060667  6 Cl py                36     -0.950113  6 Cl py         
-     4     -0.396421  1 C  py                 6     -0.317997  1 C  s          
-    28     -0.309648  6 Cl py                 8      0.288488  1 C  py         
-    31     -0.262952  6 Cl px                35      0.240121  6 Cl px         
-    33     -0.178844  6 Cl pz                37      0.165037  6 Cl pz         
+    32      1.062391  6 Cl py                36     -0.953190  6 Cl py         
+     4     -0.383758  1 C  py                 6     -0.331167  1 C  s          
+    28     -0.310056  6 Cl py                 8      0.270715  1 C  py         
+    31     -0.268765  6 Cl px                35      0.246037  6 Cl px         
+    33     -0.198083  6 Cl pz                37      0.183603  6 Cl pz         
 
- Vector   27  Occ=0.000000D+00  E= 9.374831D-01
-              MO Center= -1.2D-01,  3.7D-01, -1.8D-01, r^2= 3.6D+00
+ Vector   27  Occ=0.000000D+00  E= 9.315352D-01
+              MO Center= -1.1D-01,  2.7D-01, -1.7D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.147291  1 C  pz                 7      0.724705  1 C  px         
-     5     -0.572361  1 C  pz                33      0.511848  6 Cl pz         
-    37     -0.511447  6 Cl pz                19     -0.430291  3 H  s          
-     3     -0.381050  1 C  px                31      0.290562  6 Cl px         
-    35     -0.290680  6 Cl px                23      0.279787  5 H  s          
+     9      1.128913  1 C  pz                 7      0.716613  1 C  px         
+     5     -0.554102  1 C  pz                33      0.542221  6 Cl pz         
+    37     -0.540475  6 Cl pz                19     -0.423123  3 H  s          
+     3     -0.370851  1 C  px                31      0.310380  6 Cl px         
+    35     -0.309915  6 Cl px                23      0.274209  5 H  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.520509D-01
-              MO Center= -6.2D-02,  6.7D-01,  4.6D-02, r^2= 3.2D+00
+ Vector   28  Occ=0.000000D+00  E= 9.472900D-01
+              MO Center= -5.5D-02,  6.4D-01,  5.2D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.063330  1 C  px                 9     -0.698555  1 C  pz         
-     3     -0.594769  1 C  px                21     -0.461344  4 H  s          
-    35     -0.439815  6 Cl px                23      0.433131  5 H  s          
-    31      0.431096  6 Cl px                 5      0.386961  1 C  pz         
-    37      0.294551  6 Cl pz                33     -0.289846  6 Cl pz         
+     7      1.066751  1 C  px                 9     -0.701837  1 C  pz         
+     3     -0.588864  1 C  px                21     -0.460006  4 H  s          
+    35     -0.446086  6 Cl px                31      0.437601  6 Cl px         
+    23      0.431280  5 H  s                  5      0.383886  1 C  pz         
+    37      0.300352  6 Cl pz                33     -0.295801  6 Cl pz         
 
 
  center of mass
  --------------
- x =   0.13194514 y =   0.14516296 z =   0.25973650
+ x =   0.12746568 y =   0.13819157 z =   0.25092272
 
  moments of inertia (a.u.)
  ------------------
-         938.080258313188         106.845686850362           0.038501169933
-         106.845686850362          29.451841283631         -18.736144894206
-           0.038501169933         -18.736144894206         946.821996489455
+         947.105519037421         106.620978826838           0.441863881626
+         106.620978826838          28.963444890405         -21.060448713902
+           0.441863881626         -21.060448713902         955.777739709275
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.30   1.99  0.40  1.50  1.07  1.34
+    1 C    6     6.30   1.99  0.40  1.50  1.08  1.33
     2 F    9     9.48   1.98  0.44  2.43  1.55  3.07
-    3 H    1     0.73   0.52  0.21
+    3 H    1     0.73   0.53  0.20
     4 H    1     0.76   0.48  0.28
-    5 H    1     0.76   0.48  0.28
+    5 H    1     0.76   0.48  0.27
     6 Cl  17    17.97   2.00  1.96  5.91  1.04  2.94  1.00  3.13
 
        Multipole analysis of the density wrt the origin
@@ -30197,19 +22303,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.537587      0.000000      4.040611
-     1   0 1 0      1.686937      0.000000      6.385530
-     1   0 0 1     -0.612845      0.000000      8.243906
+     1   1 0 0     -0.522376      0.000000      3.896475
+     1   0 1 0      1.645647      0.000000      6.150127
+     1   0 0 1     -0.599763      0.000000      7.958054
 
-     2   2 0 0    -20.270206      0.000000     12.710690
-     2   1 1 0      2.635727      0.000000    -51.089523
-     2   1 0 1     -0.031764      0.000000      1.184294
-     2   0 2 0    -41.952310      0.000000    450.164681
-     2   0 1 1     -0.422696      0.000000      9.449040
-     2   0 0 2    -20.072474      0.000000     10.071806
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -20.223017      0.000000     12.510775
+     2   1 1 0      2.651864      0.000000    -51.006213
+     2   1 0 1     -0.028829      0.000000      0.885876
+     2   0 2 0    -42.398651      0.000000    454.544199
+     2   0 1 1     -0.501841      0.000000     10.511800
+     2   0 0 2    -20.033172      0.000000      9.776620
 
                               NWChem Gradients Module
                               -----------------------
@@ -30226,42 +22329,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.319888   2.035161  -0.165622    0.017328  -0.062857   0.015339
-   2 F      -0.327274   5.077947   0.586892    0.018226   0.047990   0.043071
-   3 H       0.646082   1.932637   1.448649   -0.036295   0.042495  -0.051869
-   4 H       0.712270   1.566501  -1.860200   -0.000129  -0.018846  -0.002822
-   5 H      -2.159932   1.161137  -0.179594    0.001940  -0.018001  -0.004033
-   6 Cl      0.570999  -3.305132   0.267456   -0.001070   0.009219   0.000314
+   1 C      -0.312907   2.010034  -0.159105    0.025321  -0.068342   0.027374
+   2 F      -0.332970   5.105895   0.583127    0.016700   0.050479   0.041877
+   3 H       0.636930   1.958568   1.438104   -0.044462   0.041208  -0.066279
+   4 H       0.718388   1.562428  -1.846776   -0.001551  -0.016955   0.000265
+   5 H      -2.149842   1.157292  -0.167206    0.004983  -0.015689  -0.003694
+   6 Cl      0.562657  -3.325966   0.249436   -0.000991   0.009298   0.000457
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.06   |       0.37   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.06   |       0.37   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     3
- neb: final energy  -595.71245432172987     
+ neb: final energy  -595.70807340606382     
  neb: running bead                     4
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.34119138    1.83359898   -0.24826600     2.000
+     2   -0.17575500    5.20178807    0.87876699     1.720
+     3    0.54809470    2.04440563    1.31294994     1.300
+     4    0.68254493    1.46400654   -1.94566176     1.300
+     5   -2.20074747    1.06188477   -0.26702207     1.300
+     6    0.60931074   -3.13743256    0.36681386     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     24,     0 )       0
+    3 (      9,     0 )       0
+    4 (     14,     0 )       0
+    5 (     14,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      107
+ molecular surface =    107.300 angstrom**2
+ molecular volume  =     66.242 angstrom**3
+ G(cav/disp)       =      1.396 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -30270,31 +22399,2161 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at      59.9s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at      59.9s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.6598608260  1.83D-02  5.14D-03     59.9
+                 2     -595.6598902249  4.21D-04  2.35D-04     60.0
+                 3     -595.6598902728  6.91D-05  3.59D-05     60.3
+                 4     -595.6598902727  1.26D-05  6.38D-06     60.5
+                 5     -595.6598902735  2.30D-06  1.15D-06     60.7
+                 6     -595.6598902729  4.37D-07  2.13D-07     60.8
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.6598902729
+ (electrostatic) solvation energy =       595.6598902729 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.659890272904
+      One-electron energy =  -1000.035661261023
+      Two-electron energy =    317.809749658984
+ Nuclear repulsion energy =     80.003863238374
+             COSMO energy =      6.562158090762
+
+        Time for solution =      1.0s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9856
+    2  -25.9957
+    3  -11.2413
+    4  -10.3746
+    5   -7.8375
+    6   -7.8372
+    7   -7.8372
+    8   -1.3867
+    9   -0.9767
+   10   -0.9366
+   11   -0.6573
+   12   -0.6104
+   13   -0.4826
+   14   -0.4822
+   15   -0.4562
+   16   -0.3737
+   17   -0.3734
+   18   -0.3632
+   19    0.1602
+   20    0.3083
+   21    0.3539
+   22    0.3903
+   23    0.7369
+   24    0.8409
+   25    0.8512
+   26    0.9114
+   27    0.9310
+   28    0.9389
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.386736D+00
+              MO Center= -9.2D-02,  2.7D+00,  4.5D-01, r^2= 4.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.803553  2 F  s                 10     -0.250723  2 F  s          
+    11      0.237404  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.767279D-01
+              MO Center=  5.6D-02, -1.9D-01,  3.8D-02, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.430314  1 C  s                 30      0.367819  6 Cl s          
+    34      0.352365  6 Cl s                 26     -0.303592  6 Cl s          
+     2      0.170767  1 C  s                  1     -0.154908  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.366446D-01
+              MO Center=  1.2D-01, -5.1D-01,  8.2D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -0.441593  6 Cl s                 30     -0.416202  6 Cl s          
+     6      0.403703  1 C  s                 26      0.352913  6 Cl s          
+     2      0.158270  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.573316D-01
+              MO Center= -1.3D-01,  1.1D+00,  4.7D-03, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.339510  1 C  pz                19      0.246295  3 H  s          
+     9      0.234060  1 C  pz                 3      0.191198  1 C  px         
+
+ Vector   12  Occ=2.000000D+00  E=-6.104411D-01
+              MO Center= -2.6D-01,  9.2D-01, -2.9D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.338314  1 C  px                 7      0.263016  1 C  px         
+    21      0.225137  4 H  s                 23     -0.221356  5 H  s          
+     5     -0.202709  1 C  pz                22      0.159876  4 H  s          
+     9     -0.157775  1 C  pz                24     -0.157126  5 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-4.825856D-01
+              MO Center= -1.1D-01,  2.6D+00,  4.2D-01, r^2= 7.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.557039  2 F  px                12      0.471541  2 F  px         
+    18     -0.237646  2 F  pz                14     -0.201068  2 F  pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.821720D-01
+              MO Center= -9.0D-02,  2.6D+00,  4.2D-01, r^2= 8.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.544747  2 F  pz                14      0.461684  2 F  pz         
+    16      0.233794  2 F  px                12      0.198268  2 F  px         
+     6     -0.165308  1 C  s          
+
+ Vector   15  Occ=2.000000D+00  E=-4.561838D-01
+              MO Center= -5.4D-02,  1.9D+00,  3.3D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.497092  2 F  py                13      0.413729  2 F  py         
+     8     -0.202347  1 C  py                32      0.165446  6 Cl py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.736576D-01
+              MO Center=  3.2D-01, -1.6D+00,  1.9D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.577978  6 Cl pz                33      0.553435  6 Cl pz         
+    29     -0.264236  6 Cl pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.733813D-01
+              MO Center=  3.2D-01, -1.6D+00,  1.9D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.573798  6 Cl px                31      0.549803  6 Cl px         
+    27     -0.262449  6 Cl px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.632398D-01
+              MO Center=  2.7D-01, -1.1D+00,  2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.554200  6 Cl py                32      0.519383  6 Cl py         
+    28     -0.248483  6 Cl py                17     -0.212176  2 F  py         
+    13     -0.169056  2 F  py         
+
+ Vector   19  Occ=0.000000D+00  E= 1.602106D-01
+              MO Center= -1.8D-01,  1.3D+00, -6.6D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.648730  1 C  py                 4      0.416817  1 C  py         
+    17      0.341034  2 F  py                15     -0.236988  2 F  s          
+    13      0.225088  2 F  py                 7     -0.177386  1 C  px         
+     6      0.173026  1 C  s                 18      0.168768  2 F  pz         
+    36      0.163128  6 Cl py                 9     -0.158199  1 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 3.083373D-01
+              MO Center= -3.3D-01,  6.7D-01, -4.9D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.206048  1 C  s                 22     -1.321339  4 H  s          
+    24     -1.302016  5 H  s                 20     -0.604190  3 H  s          
+     8     -0.423422  1 C  py                 9     -0.334353  1 C  pz         
+     1     -0.152692  1 C  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.539485D-01
+              MO Center= -4.0D-01,  6.7D-01, -5.7D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24     -1.528404  5 H  s                 22      1.519592  4 H  s          
+     7     -1.203273  1 C  px                 9      0.717282  1 C  pz         
+     3     -0.266587  1 C  px                 8     -0.165354  1 C  py         
+     5      0.158205  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 3.903438D-01
+              MO Center=  2.9D-01,  1.0D+00,  7.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.501209  3 H  s                  9     -1.390421  1 C  pz         
+     6     -0.994786  1 C  s                  7     -0.786833  1 C  px         
+    24     -0.626170  5 H  s                 22     -0.580174  4 H  s          
+     8     -0.366280  1 C  py                 5     -0.205353  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.369483D-01
+              MO Center=  3.5D-01, -1.7D+00,  2.2D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.754094  6 Cl s                 34     -1.607934  6 Cl s          
+    26     -0.420450  6 Cl s                  6     -0.344900  1 C  s          
+    32     -0.239068  6 Cl py                36      0.233452  6 Cl py         
+     4     -0.188465  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.408861D-01
+              MO Center=  7.5D-02, -7.5D-01, -1.2D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.942432  1 C  pz                33     -0.899590  6 Cl pz         
+    37      0.807417  6 Cl pz                 7      0.421030  1 C  px         
+    20     -0.386184  3 H  s                 19     -0.368488  3 H  s          
+     5     -0.350357  1 C  pz                31     -0.335897  6 Cl px         
+    35      0.302076  6 Cl px                29      0.263218  6 Cl pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.512431D-01
+              MO Center=  2.4D-01, -9.8D-01,  1.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.975293  6 Cl px                35     -0.886476  6 Cl px         
+     7     -0.685553  1 C  px                33     -0.430590  6 Cl pz         
+    37      0.391748  6 Cl pz                23     -0.296116  5 H  s          
+    27     -0.284462  6 Cl px                 3      0.278671  1 C  px         
+    21      0.264300  4 H  s                  9      0.245520  1 C  pz         
+
+ Vector   26  Occ=0.000000D+00  E= 9.113686D-01
+              MO Center=  2.3D-01, -1.1D+00,  1.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.986508  6 Cl py                36     -0.913362  6 Cl py         
+    33     -0.406174  6 Cl pz                37      0.393280  6 Cl pz         
+    31     -0.374811  6 Cl px                35      0.358338  6 Cl px         
+     9     -0.326560  1 C  pz                 6     -0.315776  1 C  s          
+    28     -0.285605  6 Cl py                19      0.270593  3 H  s          
+
+ Vector   27  Occ=0.000000D+00  E= 9.310268D-01
+              MO Center= -4.7D-02, -7.2D-02, -1.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.022697  1 C  pz                 7      0.725463  1 C  px         
+    36     -0.556847  6 Cl py                32      0.552586  6 Cl py         
+    37     -0.506011  6 Cl pz                33      0.496574  6 Cl pz         
+     5     -0.483201  1 C  pz                 3     -0.363685  1 C  px         
+    19     -0.322997  3 H  s                 23      0.323880  5 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.389040D-01
+              MO Center= -3.8D-02,  4.0D-01,  5.1D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.000434  1 C  px                 9     -0.731989  1 C  pz         
+     3     -0.550879  1 C  px                35     -0.524587  6 Cl px         
+    31      0.506294  6 Cl px                21     -0.445641  4 H  s          
+     5      0.394976  1 C  pz                23      0.389628  5 H  s          
+    37      0.381706  6 Cl pz                33     -0.370659  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   0.18692131 y =   0.22789280 z =   0.37158994
+
+ moments of inertia (a.u.)
+ ------------------
+         918.770329590776          94.883078447235          -1.085022406483
+          94.883078447235          34.423437202703         -34.844415472825
+          -1.085022406483         -34.844415472825         920.765430930843
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.33   1.99  0.42  1.47  1.09  1.36
+    2 F    9     9.55   1.98  0.44  2.44  1.56  3.14
+    3 H    1     0.70   0.53  0.16
+    4 H    1     0.74   0.48  0.26
+    5 H    1     0.74   0.48  0.25
+    6 Cl  17    17.94   2.00  1.96  5.91  1.05  2.94  0.99  3.10
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.659001      0.000000      5.759231
+     1   0 1 0      0.904652      0.000000      9.051630
+     1   0 0 1     -1.002473      0.000000     11.755409
+
+     2   2 0 0    -20.024825      0.000000     12.897455
+     2   1 1 0      2.354427      0.000000    -44.697386
+     2   1 0 1     -0.114574      0.000000      2.897037
+     2   0 2 0    -43.869669      0.000000    438.489624
+     2   0 1 1     -1.437483      0.000000     18.396796
+     2   0 0 2    -20.183515      0.000000     15.188028
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.341191   1.833599  -0.248266    0.036875  -0.034956   0.056040
+   2 F      -0.175755   5.201788   0.878767    0.018236   0.036562   0.040834
+   3 H       0.548095   2.044406   1.312950   -0.059413   0.025445  -0.096025
+   4 H       0.682545   1.464007  -1.945662   -0.003409  -0.019219   0.003192
+   5 H      -2.200747   1.061885  -0.267022    0.009148  -0.017312  -0.004103
+   6 Cl      0.609311  -3.137433   0.366814   -0.001437   0.009482   0.000062
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     4
+ neb: final energy  -595.65989027290402     
+ neb: running bead                     5
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.34623174    1.84017173   -0.25659285     2.000
-     2   -0.17302511    5.18335841    0.87960304     1.720
-     3    0.56060349    2.02859683    1.33230139     1.300
-     4    0.67969320    1.46998046   -1.96148723     1.300
-     5   -2.21487718    1.06701759   -0.27742246     1.300
-     6    0.61609386   -3.12087359    0.38117906     2.050
+     1   -0.36545114    1.64802273   -0.33289582     2.000
+     2   -0.01996935    5.29897977    1.17243900     1.720
+     3    0.45603393    2.13870937    1.18415370     1.300
+     4    0.64726032    1.36706325   -2.04123495     1.300
+     5   -2.24916015    0.96813256   -0.36430127     1.300
+     6    0.65354290   -2.95265624    0.47942029     2.050
  number of segments per atom =         32
- number of   points per atom =        640
+ number of   points per atom =         32
  atom (   nspa,  nppa )
  ----------------------
-    1 (     18,   174 )     174
-    2 (     24,   408 )     408
-    3 (      8,    91 )      91
-    4 (     11,   145 )     145
-    5 (     14,   140 )     140
-    6 (     28,   487 )     487
- number of -cosmo- surface points =      103
- molecular surface =     90.028 angstrom**2
- molecular volume  =     55.565 angstrom**3
- G(cav/disp)       =      1.310 kcal/mol
+    1 (     19,     0 )       0
+    2 (     25,     0 )       0
+    3 (      9,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     27,     0 )       0
+ number of -cosmo- surface points =      109
+ molecular surface =    108.796 angstrom**2
+ molecular volume  =     67.298 angstrom**3
+ G(cav/disp)       =      1.404 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at      61.0s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at      61.1s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.6270609685  2.22D-02  6.10D-03     61.1
+                 2     -595.6270991331  4.77D-04  3.19D-04     61.2
+                 3     -595.6270991986  7.79D-05  5.58D-05     61.5
+                 4     -595.6270992057  1.45D-05  9.87D-06     61.7
+                 5     -595.6270991973  2.71D-06  1.78D-06     61.9
+                 6     -595.6270992003  5.15D-07  3.20D-07     62.0
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.6270992003
+ (electrostatic) solvation energy =       595.6270992003 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.627099200286
+      One-electron energy =  -1000.285607339141
+      Two-electron energy =    318.062185733759
+ Nuclear repulsion energy =     80.072858397520
+             COSMO energy =      6.523464007576
+
+        Time for solution =      1.0s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0014
+    2  -25.9194
+    3  -11.2507
+    4  -10.3905
+    5   -7.8536
+    6   -7.8528
+    7   -7.8528
+    8   -1.3257
+    9   -0.9962
+   10   -0.9414
+   11   -0.6664
+   12   -0.6218
+   13   -0.4295
+   14   -0.4285
+   15   -0.4218
+   16   -0.3849
+   17   -0.3845
+   18   -0.3589
+   19    0.1187
+   20    0.3041
+   21    0.3487
+   22    0.4127
+   23    0.7363
+   24    0.8272
+   25    0.8388
+   26    0.9213
+   27    0.9310
+   28    0.9321
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.325730D+00
+              MO Center= -1.1D-02,  2.8D+00,  6.1D-01, r^2= 4.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.813455  2 F  s                 10     -0.251505  2 F  s          
+    11      0.233941  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.961902D-01
+              MO Center=  7.4D-02, -3.0D-01,  4.4D-02, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.419064  1 C  s                 30      0.390106  6 Cl s          
+    34      0.361573  6 Cl s                 26     -0.319311  6 Cl s          
+     2      0.166258  1 C  s                  1     -0.150155  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.414034D-01
+              MO Center=  9.8D-02, -3.8D-01,  6.9D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.429415  1 C  s                 34     -0.429326  6 Cl s          
+    30     -0.400744  6 Cl s                 26      0.339794  6 Cl s          
+     2      0.172670  1 C  s                  1     -0.152556  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.664198D-01
+              MO Center= -1.4D-01,  9.9D-01, -3.6D-02, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.351426  1 C  pz                19      0.256346  3 H  s          
+     9      0.246371  1 C  pz                 3      0.195177  1 C  px         
+
+ Vector   12  Occ=2.000000D+00  E=-6.218023D-01
+              MO Center= -2.8D-01,  7.7D-01, -3.7D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.350633  1 C  px                 7      0.257079  1 C  px         
+    21      0.233882  4 H  s                 23     -0.229184  5 H  s          
+     5     -0.210595  1 C  pz                22      0.163531  4 H  s          
+    24     -0.160736  5 H  s                  9     -0.155145  1 C  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-4.294772D-01
+              MO Center= -1.3D-02,  2.8D+00,  6.0D-01, r^2= 6.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.562555  2 F  px                12      0.463331  2 F  px         
+    18     -0.262935  2 F  pz                14     -0.216468  2 F  pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.284664D-01
+              MO Center=  4.4D-02,  1.7D+00,  4.7D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.473417  2 F  pz                14      0.390776  2 F  pz         
+    32      0.241149  6 Cl py                36      0.214719  6 Cl py         
+     8     -0.204392  1 C  py                16      0.182206  2 F  px         
+     6     -0.163340  1 C  s                 20      0.153099  3 H  s          
+    12      0.150776  2 F  px         
+
+ Vector   15  Occ=2.000000D+00  E=-4.217598D-01
+              MO Center=  4.7D-02,  1.7D+00,  4.7D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.432868  2 F  py                13      0.359173  2 F  py         
+    32      0.244992  6 Cl py                36      0.241165  6 Cl py         
+    18     -0.221322  2 F  pz                16     -0.195478  2 F  px         
+    14     -0.183586  2 F  pz                12     -0.162146  2 F  px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.849207D-01
+              MO Center=  3.4D-01, -1.5D+00,  2.6D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.537327  6 Cl pz                33      0.525040  6 Cl pz         
+    29     -0.249572  6 Cl pz                35      0.190390  6 Cl px         
+    31      0.185665  6 Cl px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.845150D-01
+              MO Center=  3.4D-01, -1.5D+00,  2.5D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.534024  6 Cl px                31      0.522581  6 Cl px         
+    27     -0.248288  6 Cl px                37     -0.195871  6 Cl pz         
+    33     -0.191682  6 Cl pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.588834D-01
+              MO Center=  1.9D-01,  3.5D-01,  4.1D-01, r^2= 5.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.453952  6 Cl py                32      0.411797  6 Cl py         
+    17     -0.380538  2 F  py                13     -0.305456  2 F  py         
+    28     -0.197349  6 Cl py                18     -0.174181  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 1.186926D-01
+              MO Center= -1.6D-01,  9.6D-01, -9.7D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.666136  1 C  py                 4      0.426892  1 C  py         
+    36      0.251312  6 Cl py                17      0.233385  2 F  py         
+    32      0.173286  6 Cl py                 7     -0.170432  1 C  px         
+    13      0.159348  2 F  py                18      0.157019  2 F  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 3.041323D-01
+              MO Center= -3.9D-01,  6.0D-01, -6.1D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.144387  1 C  s                 22     -1.363346  4 H  s          
+    24     -1.348526  5 H  s                  9     -0.455741  1 C  pz         
+    20     -0.393641  3 H  s                  8     -0.347351  1 C  py         
+     7     -0.206347  1 C  px                 1     -0.150403  1 C  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.486837D-01
+              MO Center= -4.3D-01,  6.2D-01, -6.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24     -1.546945  5 H  s                 22      1.537397  4 H  s          
+     7     -1.222549  1 C  px                 9      0.719636  1 C  pz         
+     3     -0.264351  1 C  px                 8     -0.165966  1 C  py         
+     5      0.155328  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 4.127367D-01
+              MO Center=  2.9D-01,  1.1D+00,  7.2D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.660374  3 H  s                  9     -1.393906  1 C  pz         
+     6     -1.212548  1 C  s                  7     -0.765471  1 C  px         
+    24     -0.543515  5 H  s                 22     -0.503148  4 H  s          
+     8     -0.486029  1 C  py                 5     -0.188323  1 C  pz         
+    15     -0.171477  2 F  s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.363124D-01
+              MO Center=  4.0D-01, -1.7D+00,  3.1D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.746056  6 Cl s                 34     -1.610423  6 Cl s          
+    26     -0.415749  6 Cl s                  6     -0.316159  1 C  s          
+    32     -0.300257  6 Cl py                36      0.279051  6 Cl py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.272165D-01
+              MO Center=  9.4D-02, -7.2D-01,  2.5D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.910822  1 C  pz                33     -0.872245  6 Cl pz         
+    37      0.769934  6 Cl pz                 7      0.402040  1 C  px         
+    19     -0.372081  3 H  s                 20     -0.367032  3 H  s          
+     5     -0.350643  1 C  pz                31     -0.339320  6 Cl px         
+    32     -0.322605  6 Cl py                35      0.299335  6 Cl px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.387680D-01
+              MO Center=  2.4D-01, -8.5D-01,  1.7D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.945311  6 Cl px                35     -0.849153  6 Cl px         
+     7     -0.702864  1 C  px                33     -0.434632  6 Cl pz         
+    37      0.391513  6 Cl pz                 3      0.302343  1 C  px         
+    23     -0.301072  5 H  s                  9      0.282528  1 C  pz         
+    21      0.277271  4 H  s                 27     -0.276110  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 9.213218D-01
+              MO Center=  2.3D-01, -9.5D-01,  1.4D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.878458  6 Cl py                36     -0.872911  6 Cl py         
+    37      0.522781  6 Cl pz                33     -0.513079  6 Cl pz         
+    35      0.460074  6 Cl px                31     -0.452925  6 Cl px         
+     9     -0.447209  1 C  pz                19      0.352663  3 H  s          
+     8     -0.332737  1 C  py                34     -0.324921  6 Cl s          
+
+ Vector   27  Occ=0.000000D+00  E= 9.309527D-01
+              MO Center=  3.2D-02, -1.8D-03, -1.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.155911  1 C  px                36     -0.641095  6 Cl py         
+    32      0.601702  6 Cl py                 3     -0.593454  1 C  px         
+    23      0.504933  5 H  s                 35     -0.506755  6 Cl px         
+    31      0.475826  6 Cl px                 9      0.408407  1 C  pz         
+    34     -0.241439  6 Cl s                 30      0.220993  6 Cl s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.321338D-01
+              MO Center= -9.6D-02,  7.9D-02,  1.4D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.178794  1 C  pz                37     -0.593318  6 Cl pz         
+     5     -0.587880  1 C  pz                33      0.560735  6 Cl pz         
+    21      0.504074  4 H  s                  7     -0.429061  1 C  px         
+    36     -0.381691  6 Cl py                32      0.348070  6 Cl py         
+    35      0.344151  6 Cl px                31     -0.319168  6 Cl px         
+
+
+ center of mass
+ --------------
+ x =   0.24545346 y =   0.31462679 z =   0.49011736
+
+ moments of inertia (a.u.)
+ ------------------
+         896.180876440270          82.364264502193          -3.710401028781
+          82.364264502193          42.775922373808         -50.693824500109
+          -3.710401028781         -50.693824500109         889.644313274866
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.35   1.99  0.44  1.46  1.11  1.35
+    2 F    9     9.68   1.98  0.43  2.45  1.57  3.24
+    3 H    1     0.67   0.52  0.15
+    4 H    1     0.72   0.48  0.24
+    5 H    1     0.72   0.48  0.23
+    6 Cl  17    17.87   2.00  1.96  5.91  1.05  2.94  0.98  3.03
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.799681      0.000000      7.591932
+     1   0 1 0     -0.174985      0.000000     11.857703
+     1   0 0 1     -1.492049      0.000000     15.483339
+
+     2   2 0 0    -19.788310      0.000000     13.751562
+     2   1 1 0      1.707633      0.000000    -37.687989
+     2   1 0 1     -0.258479      0.000000      5.883872
+     2   0 2 0    -46.217700      0.000000    424.597815
+     2   0 1 1     -3.192207      0.000000     27.947651
+     2   0 0 2    -20.586466      0.000000     22.645357
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.365451   1.648023  -0.332896    0.038452   0.027561   0.075006
+   2 F      -0.019969   5.298980   1.172439    0.012395   0.015199   0.024763
+   3 H       0.456034   2.138709   1.184154   -0.058944  -0.013092  -0.105066
+   4 H       0.647260   1.367063  -2.041235   -0.004022  -0.018037   0.007193
+   5 H      -2.249160   0.968133  -0.364301    0.012779  -0.015934  -0.002409
+   6 Cl      0.653543  -2.952656   0.479420   -0.000660   0.004304   0.000513
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     5
+ neb: final energy  -595.62709920028567     
+ neb: running bead                     6
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.38736893    1.46936047   -0.41088365     2.000
+     2    0.13756811    5.38981593    1.46723193     1.720
+     3    0.35932553    2.23219262    1.04697906     1.300
+     4    0.61075374    1.26809198   -2.13552710     1.300
+     5   -2.29547899    0.87275329   -0.46244457     1.300
+     6    0.69745705   -2.76396287    0.59222528     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     19,     0 )       0
+    2 (     25,     0 )       0
+    3 (      8,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     27,     0 )       0
+ number of -cosmo- surface points =      108
+ molecular surface =    108.546 angstrom**2
+ molecular volume  =     67.348 angstrom**3
+ G(cav/disp)       =      1.403 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at      62.2s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at      62.2s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.6194452406  2.87D-02  9.11D-03     62.3
+                 2     -595.6195200104  1.29D-03  8.61D-04     62.4
+                 3     -595.6195206460  2.39D-04  1.42D-04     62.6
+                 4     -595.6195206662  4.67D-05  2.90D-05     62.9
+                 5     -595.6195206666  9.12D-06  5.83D-06     63.1
+                 6     -595.6195206691  1.78D-06  1.15D-06     63.2
+                 7     -595.6195206714  3.44D-07  2.10D-07     63.4
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.6195206714
+ (electrostatic) solvation energy =       595.6195206714 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.619520671412
+      One-electron energy =  -1000.960452655733
+      Two-electron energy =    318.453212908876
+ Nuclear repulsion energy =     80.399934819911
+             COSMO energy =      6.487784255535
+
+        Time for solution =      1.2s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0249
+    2  -25.8533
+    3  -11.2484
+    4  -10.4143
+    5   -7.8775
+    6   -7.8761
+    7   -7.8761
+    8   -1.2754
+    9   -1.0182
+   10   -0.9432
+   11   -0.6637
+   12   -0.6258
+   13   -0.4235
+   14   -0.4018
+   15   -0.4008
+   16   -0.3809
+   17   -0.3762
+   18   -0.3468
+   19    0.1048
+   20    0.3020
+   21    0.3457
+   22    0.4479
+   23    0.7330
+   24    0.8153
+   25    0.8269
+   26    0.9122
+   27    0.9290
+   28    0.9324
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.275422D+00
+              MO Center=  7.2D-02,  2.8D+00,  7.7D-01, r^2= 4.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.820216  2 F  s                 10     -0.251925  2 F  s          
+    11      0.230493  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.018187D+00
+              MO Center=  1.3D-01, -5.4D-01,  9.5D-02, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.437286  6 Cl s                 34      0.393534  6 Cl s          
+     6      0.384182  1 C  s                 26     -0.355282  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.431738D-01
+              MO Center=  3.2D-02, -1.1D-01,  9.5D-03, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.487669  1 C  s                 34     -0.389943  6 Cl s          
+    30     -0.359340  6 Cl s                 26      0.303838  6 Cl s          
+     2      0.189805  1 C  s                  1     -0.169556  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.637019D-01
+              MO Center= -1.5D-01,  9.0D-01, -7.4D-02, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.347407  1 C  pz                19      0.257391  3 H  s          
+     9      0.254805  1 C  pz                 3      0.189038  1 C  px         
+     4      0.158537  1 C  py         
+
+ Vector   12  Occ=2.000000D+00  E=-6.258215D-01
+              MO Center= -2.9D-01,  6.7D-01, -4.2D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.350716  1 C  px                 7      0.256087  1 C  px         
+    21      0.234751  4 H  s                 23     -0.228848  5 H  s          
+     5     -0.211332  1 C  pz                22      0.162724  4 H  s          
+    24     -0.160034  5 H  s                  9     -0.155700  1 C  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-4.234873D-01
+              MO Center=  2.4D-01, -5.2D-01,  2.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.460358  6 Cl py                36      0.437976  6 Cl py         
+    28     -0.219158  6 Cl py                 8     -0.175853  1 C  py         
+    17      0.172279  2 F  py         
+
+ Vector   14  Occ=2.000000D+00  E=-4.018468D-01
+              MO Center=  3.6D-01, -1.4D+00,  3.2D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.504668  6 Cl pz                37      0.499896  6 Cl pz         
+    29     -0.238272  6 Cl pz                31      0.237396  6 Cl px         
+    35      0.235143  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-4.007555D-01
+              MO Center=  3.6D-01, -1.4D+00,  3.1D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.507004  6 Cl px                35      0.501825  6 Cl px         
+    33     -0.251045  6 Cl pz                37     -0.248625  6 Cl pz         
+    27     -0.239198  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.809385D-01
+              MO Center=  7.2D-02,  2.8D+00,  7.7D-01, r^2= 5.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.552226  2 F  px                12      0.443572  2 F  px         
+    18     -0.308684  2 F  pz                14     -0.248145  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.762337D-01
+              MO Center=  7.9D-02,  2.7D+00,  7.6D-01, r^2= 9.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.468913  2 F  pz                14      0.375260  2 F  pz         
+    16      0.298943  2 F  px                17     -0.270324  2 F  py         
+    20      0.259798  3 H  s                 12      0.240649  2 F  px         
+    13     -0.226716  2 F  py                 6     -0.207982  1 C  s          
+
+ Vector   18  Occ=2.000000D+00  E=-3.467724D-01
+              MO Center=  1.2D-01,  2.0D+00,  6.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.502258  2 F  py                13      0.404114  2 F  py         
+    36     -0.275012  6 Cl py                18      0.249663  2 F  pz         
+    32     -0.237850  6 Cl py                14      0.197240  2 F  pz         
+     6      0.184399  1 C  s          
+
+ Vector   19  Occ=0.000000D+00  E= 1.048111D-01
+              MO Center= -1.3D-01,  6.0D-01, -1.2D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.711643  1 C  py                 4      0.410437  1 C  py         
+    36      0.360034  6 Cl py                32      0.218886  6 Cl py         
+     7     -0.187240  1 C  px                 9     -0.160671  1 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 3.019828D-01
+              MO Center= -4.4D-01,  5.4D-01, -6.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.099353  1 C  s                 22     -1.380890  4 H  s          
+    24     -1.375798  5 H  s                  9     -0.542644  1 C  pz         
+     8     -0.276758  1 C  py                 7     -0.270157  1 C  px         
+    20     -0.261608  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.457437D-01
+              MO Center= -4.5D-01,  5.7D-01, -6.8D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.547223  4 H  s                 24     -1.552530  5 H  s          
+     7     -1.239782  1 C  px                 9      0.720966  1 C  pz         
+     3     -0.260097  1 C  px                 8     -0.166244  1 C  py         
+     5      0.151359  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 4.478732D-01
+              MO Center=  2.6D-01,  1.2D+00,  6.7D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.745124  3 H  s                  9     -1.368216  1 C  pz         
+     6     -1.349496  1 C  s                  7     -0.715333  1 C  px         
+     8     -0.678839  1 C  py                24     -0.481798  5 H  s          
+    22     -0.450528  4 H  s                 15     -0.282515  2 F  s          
+    17      0.250559  2 F  py                 5     -0.178443  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.330365D-01
+              MO Center=  4.5D-01, -1.7D+00,  4.0D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.731482  6 Cl s                 34     -1.617554  6 Cl s          
+    26     -0.407499  6 Cl s                 32     -0.355239  6 Cl py         
+    36      0.309471  6 Cl py                 6     -0.288356  1 C  s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.152998D-01
+              MO Center=  1.5D-01, -7.7D-01,  1.1D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.872263  6 Cl pz                 9     -0.780297  1 C  pz         
+    37     -0.760718  6 Cl pz                32      0.404110  6 Cl py         
+     8     -0.369461  1 C  py                36     -0.370669  6 Cl py         
+    19      0.359138  3 H  s                 31      0.338663  6 Cl px         
+     7     -0.327784  1 C  px                 5      0.317937  1 C  pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.269089D-01
+              MO Center=  2.6D-01, -8.7D-01,  2.1D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.957131  6 Cl px                35     -0.856400  6 Cl px         
+     7     -0.631442  1 C  px                33     -0.449315  6 Cl pz         
+    37      0.404457  6 Cl pz                 3      0.286184  1 C  px         
+    23     -0.281786  5 H  s                 27     -0.279199  6 Cl px         
+     9      0.270611  1 C  pz                21      0.264220  4 H  s          
+
+ Vector   26  Occ=0.000000D+00  E= 9.122218D-01
+              MO Center=  1.8D-01, -8.1D-01,  1.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.087625  6 Cl py                32     -0.952120  6 Cl py         
+    34      0.662412  6 Cl s                  8      0.613758  1 C  py         
+    30     -0.558136  6 Cl s                 37     -0.464614  6 Cl pz         
+    33      0.424732  6 Cl pz                35     -0.420996  6 Cl px         
+    31      0.380835  6 Cl px                19     -0.279596  3 H  s          
+
+ Vector   27  Occ=0.000000D+00  E= 9.290088D-01
+              MO Center=  1.5D-02,  2.7D-01,  1.2D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.206416  1 C  px                35     -0.639579  6 Cl px         
+     3     -0.627109  1 C  px                31      0.564919  6 Cl px         
+     9     -0.491632  1 C  pz                23      0.450301  5 H  s          
+    21     -0.375492  4 H  s                 37      0.292555  6 Cl pz         
+     5      0.266387  1 C  pz                33     -0.259219  6 Cl pz         
+
+ Vector   28  Occ=0.000000D+00  E= 9.324071D-01
+              MO Center= -1.1D-01,  2.0D-02, -1.4D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.292480  1 C  pz                 5     -0.625115  1 C  pz         
+    37     -0.627388  6 Cl pz                33      0.565885  6 Cl pz         
+     7      0.536424  1 C  px                36     -0.440808  6 Cl py         
+    19     -0.365927  3 H  s                 32      0.361168  6 Cl py         
+    21      0.304347  4 H  s                 20     -0.272771  3 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.30465902 y =   0.40273325 z =   0.61009307
+
+ moments of inertia (a.u.)
+ ------------------
+         876.605136372713          69.049631084600          -7.499795232277
+          69.049631084600          54.010552130885         -68.024491316042
+          -7.499795232277         -68.024491316042         859.761922387051
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.39   1.99  0.44  1.47  1.14  1.35
+    2 F    9     9.79   1.98  0.42  2.47  1.58  3.34
+    3 H    1     0.66   0.51  0.15
+    4 H    1     0.71   0.48  0.23
+    5 H    1     0.71   0.48  0.23
+    6 Cl  17    17.74   2.00  1.96  5.91  1.07  2.94  0.96  2.91
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.914798      0.000000      9.445270
+     1   0 1 0     -1.400081      0.000000     14.710175
+     1   0 0 1     -1.966941      0.000000     19.256623
+
+     2   2 0 0    -19.614916      0.000000     15.111600
+     2   1 1 0      0.710132      0.000000    -29.940389
+     2   1 0 1     -0.487081      0.000000      9.926916
+     2   0 2 0    -48.156987      0.000000    411.628945
+     2   0 1 1     -5.438214      0.000000     38.948879
+     2   0 0 2    -21.305715      0.000000     32.220797
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.387369   1.469360  -0.410884    0.032021   0.081270   0.076249
+   2 F       0.137568   5.389816   1.467232    0.004495   0.003828   0.008169
+   3 H       0.359326   2.232193   1.046979   -0.047540  -0.051893  -0.095122
+   4 H       0.610754   1.268092  -2.135527   -0.003229  -0.014323   0.008947
+   5 H      -2.295479   0.872753  -0.462445    0.013076  -0.012647   0.000016
+   6 Cl      0.697457  -2.763963   0.592225    0.001178  -0.006235   0.001741
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     6
+ neb: final energy  -595.61952067141169     
+ neb: running bead                     7
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.41273673    1.30827191   -0.48726668     2.000
+     2    0.29806156    5.47602953    1.76519930     1.720
+     3    0.25947853    2.31631530    0.90242233     1.300
+     4    0.57341257    1.16543462   -2.23035347     1.300
+     5   -2.34119506    0.77431426   -0.56295401     1.300
+     6    0.74523564   -2.57211418    0.71053349     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     19,     0 )       0
+    2 (     27,     0 )       0
+    3 (      8,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     27,     0 )       0
+ number of -cosmo- surface points =      110
+ molecular surface =    105.107 angstrom**2
+ molecular volume  =     65.153 angstrom**3
+ G(cav/disp)       =      1.386 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at      63.6s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at      63.6s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.6283738175  2.77D-02  1.05D-02     63.6
+                 2     -595.6284406779  1.18D-03  8.60D-04     63.7
+                 3     -595.6284411829  2.53D-04  2.12D-04     64.0
+                 4     -595.6284412045  5.64D-05  4.79D-05     64.2
+                 5     -595.6284412062  1.25D-05  1.07D-05     64.4
+                 6     -595.6284412113  2.77D-06  2.35D-06     64.5
+                 7     -595.6284412056  6.13D-07  5.23D-07     64.6
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.6284412056
+ (electrostatic) solvation energy =       595.6284412056 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.628441205599
+      One-electron energy =  -1001.706274821199
+      Two-electron energy =    318.803659861866
+ Nuclear repulsion energy =     80.813771152656
+             COSMO energy =      6.460402601079
+
+        Time for solution =      1.1s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0468
+    2  -25.8207
+    3  -11.2379
+    4  -10.4367
+    5   -7.9001
+    6   -7.8981
+    7   -7.8981
+    8   -1.2485
+    9   -1.0393
+   10   -0.9378
+   11   -0.6494
+   12   -0.6201
+   13   -0.4375
+   14   -0.4168
+   15   -0.4157
+   16   -0.3561
+   17   -0.3537
+   18   -0.3362
+   19    0.1120
+   20    0.3033
+   21    0.3455
+   22    0.4833
+   23    0.7298
+   24    0.8090
+   25    0.8187
+   26    0.8913
+   27    0.9324
+   28    0.9369
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.248465D+00
+              MO Center=  1.6D-01,  2.9D+00,  9.3D-01, r^2= 4.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.823761  2 F  s                 10     -0.252418  2 F  s          
+    11      0.229374  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.039345D+00
+              MO Center=  1.9D-01, -6.9D-01,  1.6D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.473818  6 Cl s                 34      0.415237  6 Cl s          
+    26     -0.382627  6 Cl s                  6      0.350162  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.378285D-01
+              MO Center= -3.2D-02,  7.6D-02, -6.2D-02, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.538587  1 C  s                 34     -0.354709  6 Cl s          
+    30     -0.321325  6 Cl s                 26      0.270333  6 Cl s          
+     2      0.195630  1 C  s                  1     -0.181009  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.494467D-01
+              MO Center= -1.7D-01,  8.3D-01, -1.1D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.329091  1 C  pz                 9      0.254402  1 C  pz         
+    19      0.255006  3 H  s                  4      0.192350  1 C  py         
+     3      0.181550  1 C  px         
+
+ Vector   12  Occ=2.000000D+00  E=-6.201489D-01
+              MO Center= -3.0D-01,  5.8D-01, -4.6D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.342806  1 C  px                 7      0.254918  1 C  px         
+    21      0.234304  4 H  s                 23     -0.223604  5 H  s          
+     5     -0.213147  1 C  pz                22      0.165058  4 H  s          
+     9     -0.161042  1 C  pz                24     -0.160108  5 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-4.375478D-01
+              MO Center=  2.7D-01, -8.3D-01,  2.8D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.480001  6 Cl py                36      0.442054  6 Cl py         
+    28     -0.228079  6 Cl py                 8     -0.173671  1 C  py         
+
+ Vector   14  Occ=2.000000D+00  E=-4.167901D-01
+              MO Center=  3.9D-01, -1.3D+00,  3.8D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.522588  6 Cl pz                37      0.501697  6 Cl pz         
+    29     -0.245082  6 Cl pz                31      0.199851  6 Cl px         
+    35      0.191600  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-4.156789D-01
+              MO Center=  3.8D-01, -1.3D+00,  3.6D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.528157  6 Cl px                35      0.507393  6 Cl px         
+    27     -0.247526  6 Cl px                33     -0.222840  6 Cl pz         
+    37     -0.214272  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.560956D-01
+              MO Center=  1.6D-01,  2.9D+00,  9.3D-01, r^2= 4.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.568047  2 F  px                12      0.451167  2 F  px         
+    18     -0.293055  2 F  pz                14     -0.233074  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.536967D-01
+              MO Center=  1.6D-01,  2.9D+00,  9.3D-01, r^2= 6.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.519226  2 F  pz                14      0.409600  2 F  pz         
+    16      0.295504  2 F  px                12      0.234162  2 F  px         
+    17     -0.218740  2 F  py                13     -0.181950  2 F  py         
+    20      0.181657  3 H  s          
+
+ Vector   18  Occ=2.000000D+00  E=-3.361851D-01
+              MO Center=  1.6D-01,  2.6D+00,  8.5D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.547953  2 F  py                13      0.445213  2 F  py         
+     6      0.280867  1 C  s                 20     -0.264264  3 H  s          
+    18      0.223148  2 F  pz                14      0.179399  2 F  pz         
+     9      0.170758  1 C  pz                36     -0.152849  6 Cl py         
+
+ Vector   19  Occ=0.000000D+00  E= 1.120320D-01
+              MO Center= -9.4D-02,  3.1D-01, -1.2D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.748464  1 C  py                36      0.461821  6 Cl py         
+     4      0.376367  1 C  py                32      0.249867  6 Cl py         
+     6     -0.227509  1 C  s                  7     -0.217801  1 C  px         
+    34      0.212401  6 Cl s                  9     -0.208540  1 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 3.032698D-01
+              MO Center= -4.7D-01,  4.9D-01, -7.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.067180  1 C  s                 24     -1.390935  5 H  s          
+    22     -1.379707  4 H  s                  9     -0.599381  1 C  pz         
+     7     -0.315979  1 C  px                 8     -0.222829  1 C  py         
+    20     -0.193898  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.454699D-01
+              MO Center= -4.6D-01,  5.1D-01, -7.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.548521  4 H  s                 24     -1.546384  5 H  s          
+     7     -1.251123  1 C  px                 9      0.722692  1 C  pz         
+     3     -0.254500  1 C  px                 8     -0.164943  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 4.832889D-01
+              MO Center=  1.9D-01,  1.2D+00,  5.7D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.695107  3 H  s                  6     -1.355748  1 C  s          
+     9     -1.283005  1 C  pz                 8     -0.850059  1 C  py         
+     7     -0.638784  1 C  px                24     -0.436027  5 H  s          
+    22     -0.404705  4 H  s                 15     -0.325083  2 F  s          
+    17      0.308078  2 F  py                 5     -0.177371  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.297592D-01
+              MO Center=  4.9D-01, -1.6D+00,  4.8D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.714622  6 Cl s                 34     -1.630259  6 Cl s          
+    26     -0.398026  6 Cl s                 32     -0.397879  6 Cl py         
+    36      0.321661  6 Cl py                 6     -0.265723  1 C  s          
+    20      0.154853  3 H  s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.090001D-01
+              MO Center=  2.2D-01, -8.3D-01,  2.1D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.879967  6 Cl pz                37     -0.763256  6 Cl pz         
+     9     -0.605023  1 C  pz                32      0.496540  6 Cl py         
+    36     -0.475410  6 Cl py                 8     -0.410869  1 C  py         
+    19      0.335092  3 H  s                 31      0.325491  6 Cl px         
+    35     -0.274436  6 Cl px                 5      0.265486  1 C  pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.187130D-01
+              MO Center=  3.0D-01, -9.4D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.991501  6 Cl px                35     -0.892059  6 Cl px         
+     7     -0.511710  1 C  px                33     -0.466611  6 Cl pz         
+    37      0.423918  6 Cl pz                27     -0.288260  6 Cl px         
+    23     -0.252065  5 H  s                  3      0.246859  1 C  px         
+    21      0.234924  4 H  s                  9      0.220284  1 C  pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.913427D-01
+              MO Center=  1.3D-01, -5.9D-01,  8.4D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.090521  6 Cl py                34      0.875018  6 Cl s          
+    32     -0.838822  6 Cl py                 8      0.820642  1 C  py         
+    30     -0.665124  6 Cl s                 37     -0.568337  6 Cl pz         
+    33      0.478296  6 Cl pz                35     -0.463206  6 Cl px         
+    31      0.381024  6 Cl px                 4     -0.363084  1 C  py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.324139D-01
+              MO Center= -2.8D-02,  3.4D-01, -1.1D-02, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.218371  1 C  px                 3     -0.627309  1 C  px         
+     9     -0.616920  1 C  pz                35     -0.602173  6 Cl px         
+    31      0.487299  6 Cl px                23      0.451336  5 H  s          
+    21     -0.421095  4 H  s                  5      0.324602  1 C  pz         
+    37      0.316939  6 Cl pz                33     -0.259161  6 Cl pz         
+
+ Vector   28  Occ=0.000000D+00  E= 9.369473D-01
+              MO Center= -1.1D-01,  7.7D-02, -1.8D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.286208  1 C  pz                 5     -0.624341  1 C  pz         
+     7      0.622792  1 C  px                37     -0.557977  6 Cl pz         
+    36     -0.481130  6 Cl py                33      0.463012  6 Cl pz         
+     8      0.442131  1 C  py                19     -0.400345  3 H  s          
+    32      0.376393  6 Cl py                 3     -0.308509  1 C  px         
+
+
+ center of mass
+ --------------
+ x =   0.36598802 y =   0.49398749 z =   0.73386125
+
+ moments of inertia (a.u.)
+ ------------------
+         860.832505157902          55.520810655059         -12.671197156620
+          55.520810655059          68.534636857410         -86.123323791365
+         -12.671197156620         -86.123323791365         831.968097663839
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.48   1.99  0.42  1.49  1.18  1.40
+    2 F    9     9.83   1.98  0.42  2.47  1.58  3.38
+    3 H    1     0.66   0.49  0.17
+    4 H    1     0.71   0.48  0.23
+    5 H    1     0.71   0.48  0.23
+    6 Cl  17    17.60   2.00  1.96  5.91  1.08  2.95  0.94  2.77
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -1.000907      0.000000     11.366836
+     1   0 1 0     -2.365697      0.000000     17.664020
+     1   0 0 1     -2.328111      0.000000     23.151378
+
+     2   2 0 0    -19.588634      0.000000     17.140396
+     2   1 1 0     -0.350949      0.000000    -21.679728
+     2   1 0 1     -0.805786      0.000000     15.216904
+     2   0 2 0    -48.972633      0.000000    399.942777
+     2   0 1 1     -7.483884      0.000000     51.158002
+     2   0 0 2    -22.240642      0.000000     44.156273
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.412737   1.308272  -0.487267    0.024963   0.093823   0.062435
+   2 F       0.298062   5.476030   1.765199    0.000102   0.003757   0.001365
+   3 H       0.259479   2.316315   0.902422   -0.032097  -0.067034  -0.072646
+   4 H       0.573413   1.165435  -2.230353   -0.003379  -0.009827   0.007916
+   5 H      -2.341195   0.774314  -0.562954    0.011275  -0.009036   0.001396
+   6 Cl      0.745236  -2.572114   0.710533   -0.000865  -0.011682  -0.000466
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     7
+ neb: final energy  -595.62844120559896     
+ neb: running bead                     8
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.43464538    1.15517430   -0.56241762     2.000
+     2    0.46000377    5.56301041    2.06511464     1.720
+     3    0.15935240    2.39123518    0.75531265     1.300
+     4    0.53237900    1.06389851   -2.32475678     1.300
+     5   -2.38546040    0.67527742   -0.66420716     1.300
+     6    0.79062712   -2.38034438    0.82853522     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     29,     0 )       0
+    3 (      7,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     25,     0 )       0
+ number of -cosmo- surface points =      108
+ molecular surface =    104.405 angstrom**2
+ molecular volume  =     64.524 angstrom**3
+ G(cav/disp)       =      1.382 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at      64.8s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at      64.9s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.6412387575  2.42D-02  9.76D-03     64.9
+                 2     -595.6412898623  1.16D-03  9.66D-04     65.0
+                 3     -595.6412903013  2.56D-04  2.24D-04     65.2
+                 4     -595.6412903240  5.75D-05  5.07D-05     65.4
+                 5     -595.6412903261  1.29D-05  1.14D-05     65.6
+                 6     -595.6412903252  2.90D-06  2.57D-06     65.7
+                 7     -595.6412903207  6.53D-07  5.80D-07     65.8
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.6412903207
+ (electrostatic) solvation energy =       595.6412903207 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.641290320721
+      One-electron energy =  -1002.457640764074
+      Two-electron energy =    319.104350679506
+ Nuclear repulsion energy =     81.238609944975
+             COSMO energy =      6.473389818874
+
+        Time for solution =      1.0s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0637
+    2  -25.8108
+    3  -11.2305
+    4  -10.4546
+    5   -7.9181
+    6   -7.9155
+    7   -7.9155
+    8   -1.2379
+    9   -1.0606
+   10   -0.9303
+   11   -0.6339
+   12   -0.6149
+   13   -0.4576
+   14   -0.4282
+   15   -0.4265
+   16   -0.3476
+   17   -0.3468
+   18   -0.3314
+   19    0.1290
+   20    0.3038
+   21    0.3437
+   22    0.4882
+   23    0.7283
+   24    0.8061
+   25    0.8126
+   26    0.8749
+   27    0.9364
+   28    0.9423
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.237925D+00
+              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 3.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.826101  2 F  s                 10     -0.252895  2 F  s          
+    11      0.229517  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.060628D+00
+              MO Center=  2.2D-01, -7.1D-01,  2.1D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.490683  6 Cl s                 34      0.415489  6 Cl s          
+    26     -0.393632  6 Cl s                  6      0.335721  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.303126D-01
+              MO Center= -6.7D-02,  1.3D-01, -1.2D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.564519  1 C  s                 34     -0.342181  6 Cl s          
+    30     -0.305452  6 Cl s                 26      0.255052  6 Cl s          
+     2      0.191679  1 C  s                  1     -0.184240  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.339174D-01
+              MO Center= -1.7D-01,  7.5D-01, -1.4D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.312301  1 C  pz                 9      0.252827  1 C  pz         
+    19      0.250999  3 H  s                  4      0.215785  1 C  py         
+     8      0.173285  1 C  py                 3      0.161108  1 C  px         
+
+ Vector   12  Occ=2.000000D+00  E=-6.148790D-01
+              MO Center= -3.1D-01,  4.9D-01, -4.8D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.338728  1 C  px                 7      0.261763  1 C  px         
+    21      0.227623  4 H  s                 23     -0.220913  5 H  s          
+     5     -0.203227  1 C  pz                22      0.163114  4 H  s          
+    24     -0.159472  5 H  s                  9     -0.158476  1 C  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-4.576442D-01
+              MO Center=  2.6D-01, -7.9D-01,  2.7D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.460926  6 Cl py                36      0.398517  6 Cl py         
+    28     -0.218321  6 Cl py                 8     -0.187027  1 C  py         
+     4     -0.163895  1 C  py         
+
+ Vector   14  Occ=2.000000D+00  E=-4.281868D-01
+              MO Center=  4.1D-01, -1.2D+00,  4.3D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.503478  6 Cl pz                37      0.471413  6 Cl pz         
+    29     -0.234767  6 Cl pz                32      0.215112  6 Cl py         
+    31      0.200245  6 Cl px                36      0.200451  6 Cl py         
+    35      0.187285  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-4.265177D-01
+              MO Center=  3.9D-01, -1.2D+00,  4.0D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.525372  6 Cl px                35      0.492054  6 Cl px         
+    27     -0.244771  6 Cl px                33     -0.241610  6 Cl pz         
+    37     -0.226817  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.475986D-01
+              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.587192  2 F  px                12      0.465345  2 F  px         
+    18     -0.261050  2 F  pz                14     -0.207163  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.468190D-01
+              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.535418  2 F  pz                14      0.422910  2 F  pz         
+    16      0.259468  2 F  px                17     -0.245108  2 F  py         
+    12      0.205197  2 F  px                13     -0.197628  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.314441D-01
+              MO Center=  2.3D-01,  2.7D+00,  1.0D+00, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.545277  2 F  py                13      0.444530  2 F  py         
+    20     -0.336595  3 H  s                  6      0.312776  1 C  s          
+    18      0.230493  2 F  pz                14      0.188310  2 F  pz         
+     9      0.178492  1 C  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 1.290423D-01
+              MO Center= -5.0D-02,  9.4D-02, -9.3D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.763407  1 C  py                36      0.551571  6 Cl py         
+     6     -0.439089  1 C  s                  4      0.340540  1 C  py         
+    34      0.309650  6 Cl s                  9     -0.275446  1 C  pz         
+    32      0.265823  6 Cl py                 7     -0.255765  1 C  px         
+    37     -0.211254  6 Cl pz                35     -0.186881  6 Cl px         
+
+ Vector   20  Occ=0.000000D+00  E= 3.038447D-01
+              MO Center= -4.9D-01,  4.4D-01, -7.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.045172  1 C  s                 24     -1.386142  5 H  s          
+    22     -1.378301  4 H  s                  9     -0.639236  1 C  pz         
+     7     -0.346231  1 C  px                20     -0.180917  3 H  s          
+     8     -0.161295  1 C  py                30      0.158304  6 Cl s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.436598D-01
+              MO Center= -4.8D-01,  4.6D-01, -7.8D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.543404  4 H  s                 24     -1.534619  5 H  s          
+     7     -1.258014  1 C  px                 9      0.722959  1 C  pz         
+     3     -0.249492  1 C  px                 8     -0.165431  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 4.881979D-01
+              MO Center=  1.1D-01,  1.2D+00,  4.5D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.483544  3 H  s                  6     -1.220701  1 C  s          
+     9     -1.135661  1 C  pz                 8     -0.926135  1 C  py         
+     7     -0.533292  1 C  px                24     -0.392933  5 H  s          
+    22     -0.375391  4 H  s                 15     -0.294487  2 F  s          
+    17      0.295685  2 F  py                 5     -0.180128  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.282564D-01
+              MO Center=  5.3D-01, -1.6D+00,  5.6D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.699390  6 Cl s                 34     -1.650838  6 Cl s          
+    32     -0.426017  6 Cl py                26     -0.388849  6 Cl s          
+    36      0.316160  6 Cl py                 6     -0.227950  1 C  s          
+     8     -0.184906  1 C  py                33      0.175453  6 Cl pz         
+    31      0.157991  6 Cl px                20      0.155514  3 H  s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.061449D-01
+              MO Center=  2.8D-01, -8.7D-01,  3.0D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.897295  6 Cl pz                37     -0.782525  6 Cl pz         
+    32      0.566739  6 Cl py                36     -0.549640  6 Cl py         
+     9     -0.439639  1 C  pz                 8     -0.378925  1 C  py         
+    31      0.304294  6 Cl px                19      0.302234  3 H  s          
+    29     -0.261078  6 Cl pz                35     -0.255009  6 Cl px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.126437D-01
+              MO Center=  3.4D-01, -9.5D-01,  3.3D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.013859  6 Cl px                35     -0.917331  6 Cl px         
+    33     -0.469322  6 Cl pz                37      0.431301  6 Cl pz         
+     7     -0.405817  1 C  px                27     -0.293792  6 Cl px         
+    23     -0.231202  5 H  s                  3      0.216607  1 C  px         
+    21      0.215055  4 H  s                 32      0.193092  6 Cl py         
+
+ Vector   26  Occ=0.000000D+00  E= 8.748626D-01
+              MO Center=  1.4D-01, -5.5D-01,  1.1D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.129889  6 Cl py                34      1.073970  6 Cl s          
+     8      0.936256  1 C  py                32     -0.785458  6 Cl py         
+    30     -0.753682  6 Cl s                 37     -0.651365  6 Cl pz         
+    35     -0.525072  6 Cl px                33      0.497453  6 Cl pz         
+    31      0.395126  6 Cl px                 4     -0.384677  1 C  py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.364034D-01
+              MO Center= -6.2D-02,  3.5D-01, -4.1D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.225067  1 C  px                 9     -0.701008  1 C  pz         
+     3     -0.631830  1 C  px                35     -0.578284  6 Cl px         
+    23      0.451648  5 H  s                 21     -0.449353  4 H  s          
+    31      0.425754  6 Cl px                 5      0.362155  1 C  pz         
+    37      0.336919  6 Cl pz                33     -0.251151  6 Cl pz         
+
+ Vector   28  Occ=0.000000D+00  E= 9.423488D-01
+              MO Center= -1.3D-01,  1.1D-01, -2.3D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.258776  1 C  pz                 7      0.654432  1 C  px         
+     8      0.618077  1 C  py                 5     -0.610039  1 C  pz         
+    36     -0.506938  6 Cl py                37     -0.496411  6 Cl pz         
+    19     -0.438904  3 H  s                 32      0.373402  6 Cl py         
+    33      0.370187  6 Cl pz                 3     -0.322504  1 C  px         
+
+
+ center of mass
+ --------------
+ x =   0.42707088 y =   0.58667617 z =   0.85818285
+
+ moments of inertia (a.u.)
+ ------------------
+         850.189849823272          41.172602671340         -19.073301381933
+          41.172602671340          86.088378007176        -105.637063620688
+         -19.073301381933        -105.637063620688         807.319168007335
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.58   1.99  0.40  1.50  1.21  1.48
+    2 F    9     9.84   1.98  0.42  2.47  1.58  3.39
+    3 H    1     0.68   0.47  0.20
+    4 H    1     0.72   0.48  0.24
+    5 H    1     0.72   0.48  0.24
+    6 Cl  17    17.47   2.00  1.96  5.91  1.09  2.95  0.92  2.64
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -1.077716      0.000000     13.279094
+     1   0 1 0     -3.076987      0.000000     20.662696
+     1   0 0 1     -2.603795      0.000000     27.062974
+
+     2   2 0 0    -19.648942      0.000000     19.663724
+     2   1 1 0     -1.376885      0.000000    -12.638298
+     2   1 0 1     -1.184300      0.000000     21.619568
+     2   0 2 0    -49.256861      0.000000    390.158884
+     2   0 1 1     -9.317278      0.000000     64.853061
+     2   0 0 2    -23.287582      0.000000     58.366331
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.434645   1.155174  -0.562418    0.006284   0.082446   0.036687
+   2 F       0.460004   5.563010   2.065115   -0.002996   0.005358  -0.001010
+   3 H       0.159352   2.391235   0.755313   -0.015817  -0.056971  -0.042680
+   4 H       0.532379   1.063899  -2.324757    0.003316  -0.014003   0.004797
+   5 H      -2.385460   0.675277  -0.664207    0.007259  -0.006315   0.001783
+   6 Cl      0.790627  -2.380344   0.828535    0.001954  -0.010515   0.000423
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     8
+ neb: final energy  -595.64129032072071     
+ neb: running bead                     9
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.46232017    1.01650804   -0.64024613     2.000
+     2    0.62113571    5.65110379    2.36703020     1.720
+     3    0.06035900    2.45726814    0.60683079     1.300
+     4    0.49362600    0.95736118   -2.42020991     1.300
+     5   -2.42979822    0.57468789   -0.76641620     1.300
+     6    0.83925419   -2.18867761    0.95059221     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     20,     0 )       0
+    2 (     29,     0 )       0
+    3 (      8,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      112
+ molecular surface =    105.560 angstrom**2
+ molecular volume  =     65.000 angstrom**3
+ G(cav/disp)       =      1.388 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
  ...... end of -cosmo- initialization ......
 
 
@@ -30338,7 +24597,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at      66.0s
+ Starting SCF solution at      66.1s
 
 
 
@@ -30352,2520 +24611,280 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.917D+04 #integrals = 1.726D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6633592248  2.02D-02  5.30D-03     64.9
-                 2     -595.6633993045  4.51D-04  2.58D-04     64.9
-                 3     -595.6633996302  7.46D-05  3.66D-05     65.0
-                 4     -595.6633997047  1.11D-05  4.60D-06     65.1
-                 5     -595.6633995961  1.75D-06  9.69D-07     65.2
-                 6     -595.6633997196  6.56D-07  3.12D-07     65.2
+                 1     -595.6499772693  1.41D-02  6.09D-03     66.1
+                 2     -595.6499948181  5.58D-04  4.84D-04     66.2
+                 3     -595.6499949141  1.21D-04  1.08D-04     66.4
+                 4     -595.6499949181  2.67D-05  2.37D-05     66.7
+                 5     -595.6499949186  5.85D-06  5.20D-06     66.8
+                 6     -595.6499949226  1.29D-06  1.15D-06     67.0
+                 7     -595.6499949195  2.83D-07  2.46D-07     67.1
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6633997196
- (electrostatic) solvation energy =       595.6633997196 (******** kcal/mol)
+                 sol phase energy =      -595.6499949195
+ (electrostatic) solvation energy =       595.6499949195 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.663399719579
-      One-electron energy =  -1000.237925125852
-      Two-electron energy =    317.947393965501
- Nuclear repulsion energy =     80.121086810738
-             COSMO energy =      6.506044630035
+         Total SCF energy =   -595.649994919472
+      One-electron energy =  -1002.937761571684
+      Two-electron energy =    319.268875674198
+ Nuclear repulsion energy =     81.521202154535
+             COSMO energy =      6.497688823479
 
-        Time for solution =      0.5s
+        Time for solution =      1.0s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9822
-    2  -25.9977
-    3  -11.2417
-    4  -10.3711
-    5   -7.8341
-    6   -7.8337
-    7   -7.8337
-    8   -1.3887
-    9   -0.9726
-   10   -0.9323
-   11   -0.6522
-   12   -0.6078
-   13   -0.4836
-   14   -0.4834
-   15   -0.4566
-   16   -0.3704
-   17   -0.3699
-   18   -0.3600
-   19    0.1643
-   20    0.3073
-   21    0.3538
-   22    0.3867
-   23    0.7398
-   24    0.8466
-   25    0.8546
-   26    0.9152
-   27    0.9360
-   28    0.9430
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.388665D+00
-              MO Center= -9.1D-02,  2.7D+00,  4.5D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.803110  2 F  s                 10     -0.250680  2 F  s          
-    11      0.237484  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.725913D-01
-              MO Center=  6.5D-02, -2.4D-01,  4.2D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.422696  1 C  s                 30      0.376631  6 Cl s          
-    34      0.361466  6 Cl s                 26     -0.311017  6 Cl s          
-     2      0.166411  1 C  s                  1     -0.151382  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.323442D-01
-              MO Center=  1.1D-01, -4.5D-01,  7.5D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34     -0.434256  6 Cl s                  6      0.414015  1 C  s          
-    30     -0.408187  6 Cl s                 26      0.346379  6 Cl s          
-     2      0.161067  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.521775D-01
-              MO Center= -1.2D-01,  1.1D+00,  1.4D-02, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.336780  1 C  pz                19      0.243470  3 H  s          
-     9      0.235623  1 C  pz                 3      0.187912  1 C  px         
-    17     -0.154265  2 F  py         
-
- Vector   12  Occ=2.000000D+00  E=-6.078019D-01
-              MO Center= -2.6D-01,  9.4D-01, -2.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.337048  1 C  px                 7      0.264780  1 C  px         
-    21      0.223078  4 H  s                 23     -0.220396  5 H  s          
-     5     -0.199715  1 C  pz                22      0.159710  4 H  s          
-     9     -0.156828  1 C  pz                24     -0.157277  5 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.836134D-01
-              MO Center= -1.1D-01,  2.6D+00,  4.1D-01, r^2= 7.7D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.555179  2 F  px                12      0.470285  2 F  px         
-    18     -0.236399  2 F  pz                14     -0.200145  2 F  pz         
-
- Vector   14  Occ=2.000000D+00  E=-4.834247D-01
-              MO Center= -8.9D-02,  2.6D+00,  4.2D-01, r^2= 8.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.543836  2 F  pz                14      0.461177  2 F  pz         
-    16      0.230892  2 F  px                12      0.195931  2 F  px         
-     6     -0.161089  1 C  s          
-
- Vector   15  Occ=2.000000D+00  E=-4.565727D-01
-              MO Center= -5.3D-02,  1.9D+00,  3.3D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.496462  2 F  py                13      0.413035  2 F  py         
-     8     -0.199347  1 C  py                32      0.160513  6 Cl py         
-
- Vector   16  Occ=2.000000D+00  E=-3.703621D-01
-              MO Center=  3.2D-01, -1.6D+00,  2.0D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.538257  6 Cl pz                33      0.514956  6 Cl pz         
-    29     -0.245913  6 Cl pz                35      0.213273  6 Cl px         
-    31      0.203894  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.698993D-01
-              MO Center=  3.2D-01, -1.6D+00,  2.0D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.534164  6 Cl px                31      0.511791  6 Cl px         
-    27     -0.244301  6 Cl px                37     -0.214192  6 Cl pz         
-    33     -0.205203  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.599600D-01
-              MO Center=  2.8D-01, -1.1D+00,  2.4D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.555956  6 Cl py                32      0.521089  6 Cl py         
-    28     -0.249285  6 Cl py                17     -0.207974  2 F  py         
-    13     -0.165372  2 F  py         
-
- Vector   19  Occ=0.000000D+00  E= 1.642893D-01
-              MO Center= -1.9D-01,  1.3D+00, -6.9D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.650318  1 C  py                 4      0.416022  1 C  py         
-    17      0.343778  2 F  py                15     -0.242831  2 F  s          
-    13      0.226134  2 F  py                 6      0.181044  1 C  s          
-     7     -0.177907  1 C  px                18      0.171313  2 F  pz         
-    36      0.162896  6 Cl py                 9     -0.158359  1 C  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.072655D-01
-              MO Center= -3.2D-01,  6.8D-01, -4.8D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.194422  1 C  s                 22     -1.307426  4 H  s          
-    24     -1.281560  5 H  s                 20     -0.630451  3 H  s          
-     8     -0.421843  1 C  py                 9     -0.315079  1 C  pz         
-     1     -0.153734  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.537692D-01
-              MO Center= -4.0D-01,  6.7D-01, -5.7D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.517672  5 H  s                 22      1.508495  4 H  s          
-     7     -1.196558  1 C  px                 9      0.715355  1 C  pz         
-     3     -0.267141  1 C  px                 8     -0.164243  1 C  py         
-     5      0.158564  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.866854D-01
-              MO Center=  2.8D-01,  1.0D+00,  6.8D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.418430  3 H  s                  9     -1.371683  1 C  pz         
-     6     -0.909208  1 C  s                  7     -0.777091  1 C  px         
-    24     -0.639015  5 H  s                 22     -0.592040  4 H  s          
-     8     -0.355832  1 C  py                 5     -0.209586  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.398202D-01
-              MO Center=  3.5D-01, -1.7D+00,  2.2D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.752333  6 Cl s                 34     -1.605737  6 Cl s          
-    26     -0.420162  6 Cl s                  6     -0.329488  1 C  s          
-    32     -0.246012  6 Cl py                36      0.239743  6 Cl py         
-     4     -0.188679  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.466193D-01
-              MO Center=  9.1D-02, -8.1D-01,  7.2D-03, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.928900  6 Cl pz                 9      0.909050  1 C  pz         
-    37      0.836432  6 Cl pz                 7      0.385955  1 C  px         
-    20     -0.360151  3 H  s                 19     -0.352887  3 H  s          
-     5     -0.341666  1 C  pz                31     -0.327272  6 Cl px         
-    35      0.295493  6 Cl px                29      0.271583  6 Cl pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.545518D-01
-              MO Center=  2.4D-01, -9.8D-01,  1.5D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.984760  6 Cl px                35     -0.894894  6 Cl px         
-     7     -0.684312  1 C  px                33     -0.408679  6 Cl pz         
-    37      0.371587  6 Cl pz                23     -0.297695  5 H  s          
-    27     -0.287236  6 Cl px                 3      0.282072  1 C  px         
-    21      0.259756  4 H  s                  9      0.228596  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 9.151578D-01
-              MO Center=  2.3D-01, -1.1D+00,  1.4D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.015591  6 Cl py                36     -0.941279  6 Cl py         
-    33     -0.362631  6 Cl pz                31     -0.355412  6 Cl px         
-    37      0.350104  6 Cl pz                35      0.338967  6 Cl px         
-     6     -0.295405  1 C  s                 28     -0.293944  6 Cl py         
-     9     -0.283614  1 C  pz                19      0.263310  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.360038D-01
-              MO Center= -6.6D-02,  3.1D-02, -1.8D-01, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.039716  1 C  pz                 7      0.756279  1 C  px         
-    36     -0.507724  6 Cl py                 5     -0.502263  1 C  pz         
-    37     -0.499346  6 Cl pz                32      0.496475  6 Cl py         
-    33      0.489380  6 Cl pz                 3     -0.389186  1 C  px         
-    19     -0.335634  3 H  s                 23      0.330203  5 H  s          
-
- Vector   28  Occ=0.000000D+00  E= 9.429602D-01
-              MO Center= -4.3D-02,  4.0D-01,  5.0D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.988479  1 C  px                 9     -0.751572  1 C  pz         
-     3     -0.547382  1 C  px                35     -0.518359  6 Cl px         
-    31      0.499686  6 Cl px                21     -0.449118  4 H  s          
-     5      0.406888  1 C  pz                37      0.388415  6 Cl pz         
-    23      0.384558  5 H  s                 33     -0.376879  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.19016913 y =   0.23228539 z =   0.37755259
-
- moments of inertia (a.u.)
- ------------------
-         911.889925261258          95.196918131137          -1.461718765655
-          95.196918131137          34.991595494673         -32.823039379488
-          -1.461718765655         -32.823039379488         913.922068412457
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.33   1.99  0.42  1.47  1.09  1.37
-    2 F    9     9.55   1.98  0.44  2.43  1.56  3.13
-    3 H    1     0.70   0.53  0.17
-    4 H    1     0.74   0.48  0.26
-    5 H    1     0.74   0.48  0.26
-    6 Cl  17    17.94   2.00  1.96  5.91  1.05  2.94  0.99  3.10
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.668954      0.000000      5.864399
-     1   0 1 0      0.926116      0.000000      9.202000
-     1   0 0 1     -1.011181      0.000000     11.950306
-
-     2   2 0 0    -20.049299      0.000000     13.123356
-     2   1 1 0      2.361495      0.000000    -44.808123
-     2   1 0 1     -0.117457      0.000000      3.183758
-     2   0 2 0    -43.598535      0.000000    435.114290
-     2   0 1 1     -1.360988      0.000000     17.500572
-     2   0 0 2    -20.195883      0.000000     15.527832
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.346232   1.840172  -0.256593    0.026062  -0.037213   0.037742
-   2 F      -0.173025   5.183358   0.879603    0.019223   0.036522   0.041761
-   3 H       0.560603   2.028597   1.332301   -0.048180   0.029279  -0.076056
-   4 H       0.679693   1.469980  -1.961487   -0.001993  -0.019853   0.000484
-   5 H      -2.214877   1.067018  -0.277422    0.006123  -0.018518  -0.004321
-   6 Cl      0.616094  -3.120874   0.381179   -0.001235   0.009783   0.000392
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
-                 ----------------------------------------
- neb: finished bead                     4
- neb: final energy  -595.66339971957859     
- neb: running bead                     5
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.36424272    1.62586925   -0.33643489     2.000
-     2   -0.02255101    5.29091774    1.16527987     1.720
-     3    0.46927696    2.14160347    1.20896009     1.300
-     4    0.64830585    1.37712378   -2.05475992     1.300
-     5   -2.26413945    0.97688509   -0.36929936     1.300
-     6    0.65560689   -2.94414790    0.48383517     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   181 )     181
-    2 (     25,   423 )     423
-    3 (      8,    68 )      68
-    4 (     11,   148 )     148
-    5 (     14,   142 )     142
-    6 (     28,   483 )     483
- number of -cosmo- surface points =      107
- molecular surface =     90.522 angstrom**2
- molecular volume  =     55.947 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at      67.0s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at      67.0s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.902D+04 #integrals = 1.753D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6312030849  2.48D-02  5.73D-03     65.8
-                 2     -595.6312568766  8.27D-04  6.23D-04     65.9
-                 3     -595.6312572029  1.38D-04  1.04D-04     66.0
-                 4     -595.6312575397  2.52D-05  1.66D-05     66.1
-                 5     -595.6312572736  3.71D-06  1.89D-06     66.1
-                 6     -595.6312571339  2.45D-06  9.01D-07     66.2
-                 7     -595.6312572018  8.59D-07  4.10D-07     66.3
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6312572018
- (electrostatic) solvation energy =       595.6312572018 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.631257201813
-      One-electron energy =  -1000.342337615067
-      Two-electron energy =    318.131448579741
- Nuclear repulsion energy =     80.109764350523
-             COSMO energy =      6.469867482989
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0002
-    2  -25.9152
-    3  -11.2510
-    4  -10.3893
-    5   -7.8524
-    6   -7.8516
-    7   -7.8516
-    8   -1.3227
-    9   -0.9936
-   10   -0.9375
-   11   -0.6596
-   12   -0.6206
-   13   -0.4266
-   14   -0.4263
-   15   -0.4191
-   16   -0.3833
-   17   -0.3828
-   18   -0.3561
-   19    0.1212
-   20    0.3030
-   21    0.3490
-   22    0.4093
-   23    0.7384
-   24    0.8304
-   25    0.8400
-   26    0.9247
-   27    0.9350
-   28    0.9365
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.322745D+00
-              MO Center= -1.2D-02,  2.8D+00,  6.1D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.813774  2 F  s                 10     -0.251520  2 F  s          
-    11      0.233740  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.935589D-01
-              MO Center=  9.0D-02, -3.9D-01,  5.3D-02, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.406446  1 C  s                 30      0.403705  6 Cl s          
-    34      0.374399  6 Cl s                 26     -0.330435  6 Cl s          
-     2      0.159790  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.374864D-01
-              MO Center=  7.9D-02, -3.0D-01,  4.9D-02, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.444767  1 C  s                 34     -0.417559  6 Cl s          
-    30     -0.387687  6 Cl s                 26      0.329099  6 Cl s          
-     2      0.177479  1 C  s                  1     -0.157111  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.596169D-01
-              MO Center= -1.3D-01,  9.9D-01, -2.3D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.350210  1 C  pz                19      0.255163  3 H  s          
-     9      0.249601  1 C  pz                 3      0.192938  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.205962D-01
-              MO Center= -2.8D-01,  7.6D-01, -3.7D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.350857  1 C  px                 7      0.258516  1 C  px         
-    21      0.233015  4 H  s                 23     -0.229458  5 H  s          
-     5     -0.208692  1 C  pz                22      0.163737  4 H  s          
-    24     -0.160303  5 H  s                  9     -0.153786  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.266298D-01
-              MO Center=  6.1D-02,  1.4D+00,  4.3D-01, r^2= 4.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.413139  2 F  pz                14      0.340529  2 F  pz         
-    32      0.275525  6 Cl py                36      0.247692  6 Cl py         
-     8     -0.215296  1 C  py                16      0.199024  2 F  px         
-    12      0.164367  2 F  px         
-
- Vector   14  Occ=2.000000D+00  E=-4.263384D-01
-              MO Center= -1.5D-02,  2.8D+00,  6.0D-01, r^2= 5.6D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.542807  2 F  px                12      0.446487  2 F  px         
-    18     -0.305882  2 F  pz                14     -0.251485  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.191222D-01
-              MO Center=  3.4D-02,  1.9D+00,  5.0D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.408825  2 F  py                13      0.339248  2 F  py         
-    18     -0.282511  2 F  pz                14     -0.233566  2 F  pz         
-    16     -0.232859  2 F  px                32      0.214764  6 Cl py         
-    36      0.214544  6 Cl py                12     -0.192720  2 F  px         
-    20     -0.161017  3 H  s                  6      0.153320  1 C  s          
-
- Vector   16  Occ=2.000000D+00  E=-3.833240D-01
-              MO Center=  3.4D-01, -1.5D+00,  2.6D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.523169  6 Cl pz                33      0.511943  6 Cl pz         
-    29     -0.243271  6 Cl pz                35      0.223516  6 Cl px         
-    31      0.218318  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.827915D-01
-              MO Center=  3.4D-01, -1.5D+00,  2.5D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.520349  6 Cl px                31      0.510351  6 Cl px         
-    27     -0.242355  6 Cl px                37     -0.229250  6 Cl pz         
-    33     -0.224853  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.560681D-01
-              MO Center=  1.8D-01,  4.1D-01,  4.2D-01, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.449391  6 Cl py                32      0.406825  6 Cl py         
-    17     -0.389462  2 F  py                13     -0.312153  2 F  py         
-    28     -0.194967  6 Cl py                18     -0.170844  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.212349D-01
-              MO Center= -1.6D-01,  9.3D-01, -9.7D-02, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.674371  1 C  py                 4      0.428221  1 C  py         
-    36      0.260346  6 Cl py                17      0.231294  2 F  py         
-    32      0.176268  6 Cl py                 7     -0.166606  1 C  px         
-    13      0.157650  2 F  py                18      0.154104  2 F  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.029852D-01
-              MO Center= -3.8D-01,  6.1D-01, -6.1D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.137962  1 C  s                 22     -1.360696  4 H  s          
-    24     -1.325757  5 H  s                  9     -0.450118  1 C  pz         
-    20     -0.410169  3 H  s                  8     -0.314111  1 C  py         
-     7     -0.197471  1 C  px                 1     -0.151865  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.489726D-01
-              MO Center= -4.4D-01,  6.2D-01, -6.3D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.552478  5 H  s                 22      1.528123  4 H  s          
-     7     -1.226153  1 C  px                 9      0.718686  1 C  pz         
-     3     -0.264171  1 C  px                 8     -0.167427  1 C  py         
-     5      0.154527  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 4.093470D-01
-              MO Center=  2.9D-01,  1.1D+00,  7.1D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.566653  3 H  s                  9     -1.366871  1 C  pz         
-     6     -1.117291  1 C  s                  7     -0.750287  1 C  px         
-    24     -0.550950  5 H  s                 22     -0.510889  4 H  s          
-     8     -0.479940  1 C  py                 5     -0.193177  1 C  pz         
-    15     -0.172620  2 F  s          
-
- Vector   23  Occ=0.000000D+00  E= 7.383558D-01
-              MO Center=  4.0D-01, -1.7D+00,  3.1D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.744490  6 Cl s                 34     -1.610057  6 Cl s          
-    26     -0.415113  6 Cl s                 32     -0.309251  6 Cl py         
-     6     -0.291692  1 C  s                 36      0.285286  6 Cl py         
-
- Vector   24  Occ=0.000000D+00  E= 8.303560D-01
-              MO Center=  1.1D-01, -7.8D-01,  4.5D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.895763  6 Cl pz                 9      0.861688  1 C  pz         
-    37      0.792214  6 Cl pz                 7      0.370842  1 C  px         
-    19     -0.357047  3 H  s                 31     -0.344642  6 Cl px         
-     5     -0.341799  1 C  pz                20     -0.325745  3 H  s          
-    32     -0.315312  6 Cl py                35      0.304595  6 Cl px         
-
- Vector   25  Occ=0.000000D+00  E= 8.400485D-01
-              MO Center=  2.4D-01, -8.6D-01,  1.7D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.950821  6 Cl px                35     -0.853039  6 Cl px         
-     7     -0.694397  1 C  px                33     -0.427681  6 Cl pz         
-    37      0.384773  6 Cl pz                 3      0.302646  1 C  px         
-    23     -0.298559  5 H  s                  9      0.278974  1 C  pz         
-    27     -0.277756  6 Cl px                21      0.274068  4 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 9.246901D-01
-              MO Center=  2.4D-01, -1.1D+00,  1.5D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36     -1.056246  6 Cl py                32      1.039101  6 Cl py         
-    34     -0.420655  6 Cl s                 30      0.398193  6 Cl s          
-    35      0.384820  6 Cl px                31     -0.377303  6 Cl px         
-    37      0.359282  6 Cl pz                33     -0.353067  6 Cl pz         
-     8     -0.321519  1 C  py                28     -0.295776  6 Cl py         
-
- Vector   27  Occ=0.000000D+00  E= 9.350354D-01
-              MO Center=  5.0D-02,  1.5D-01, -1.3D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.240095  1 C  px                 3     -0.648044  1 C  px         
-    35     -0.612762  6 Cl px                31      0.575561  6 Cl px         
-    23      0.485201  5 H  s                  9      0.403392  1 C  pz         
-    36     -0.400900  6 Cl py                32      0.360662  6 Cl py         
-    19     -0.238600  3 H  s                  8      0.217265  1 C  py         
-
- Vector   28  Occ=0.000000D+00  E= 9.364544D-01
-              MO Center= -1.5D-01,  1.3D-01,  8.5D-03, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.277913  1 C  pz                37     -0.674389  6 Cl pz         
-     5     -0.643462  1 C  pz                33      0.636003  6 Cl pz         
-    21      0.473056  4 H  s                  7     -0.321283  1 C  px         
-    19     -0.247567  3 H  s                 35      0.234995  6 Cl px         
-    36     -0.223559  6 Cl py                31     -0.212326  6 Cl px         
-
-
- center of mass
- --------------
- x =   0.24598879 y =   0.31318307 z =   0.48985985
-
- moments of inertia (a.u.)
- ------------------
-         892.050014439226          82.501809798546          -3.822143851968
-          82.501809798546          42.921558382682         -49.565954968501
-          -3.822143851968         -49.565954968501         885.667199587175
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.35   1.99  0.44  1.45  1.11  1.36
-    2 F    9     9.68   1.98  0.43  2.45  1.57  3.25
-    3 H    1     0.67   0.51  0.16
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.71   0.48  0.23
-    6 Cl  17    17.86   2.00  1.96  5.91  1.06  2.94  0.98  3.02
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.796174      0.000000      7.610345
-     1   0 1 0     -0.230336      0.000000     11.818573
-     1   0 0 1     -1.489326      0.000000     15.479008
-
-     2   2 0 0    -19.776896      0.000000     13.874409
-     2   1 1 0      1.715108      0.000000    -37.754570
-     2   1 0 1     -0.251419      0.000000      5.962625
-     2   0 2 0    -46.258882      0.000000    422.598357
-     2   0 1 1     -3.179483      0.000000     27.389097
-     2   0 0 2    -20.571092      0.000000     22.699670
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.364243   1.625869  -0.336435    0.026396   0.022427   0.052324
-   2 F      -0.022551   5.290918   1.165280    0.011995   0.014733   0.024643
-   3 H       0.469277   2.141603   1.208960   -0.045756  -0.007765  -0.081115
-   4 H       0.648306   1.377124  -2.054760   -0.002705  -0.016915   0.005165
-   5 H      -2.264139   0.976885  -0.369299    0.010274  -0.015421  -0.002081
-   6 Cl      0.655607  -2.944148   0.483835   -0.000204   0.002941   0.001064
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.39   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     5
- neb: final energy  -595.63125720181313     
- neb: running bead                     6
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.37932900    1.42697589   -0.40733051     2.000
-     2    0.13221530    5.38377153    1.45543108     1.720
-     3    0.36893108    2.25209622    1.06997063     1.300
-     4    0.61358270    1.27960833   -2.14567955     1.300
-     5   -2.30788375    0.88351489   -0.46298185     1.300
-     6    0.69474018   -2.75771543    0.58817115     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   185 )     185
-    2 (     26,   444 )     444
-    3 (      7,    41 )      41
-    4 (     12,   152 )     152
-    5 (     14,   141 )     141
-    6 (     28,   475 )     475
- number of -cosmo- surface points =      108
- molecular surface =     90.599 angstrom**2
- molecular volume  =     56.059 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at      68.1s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at      68.1s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.896D+04 #integrals = 1.770D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6258427513  3.65D-02  1.15D-02     66.9
-                 2     -595.6259799978  1.96D-03  1.23D-03     67.0
-                 3     -595.6259821428  3.70D-04  2.38D-04     67.0
-                 4     -595.6259826894  6.95D-05  4.55D-05     67.1
-                 5     -595.6259828405  1.30D-05  8.38D-06     67.2
-                 6     -595.6259828959  2.63D-06  1.07D-06     67.3
-                 7     -595.6259827046  1.51D-06  7.22D-07     67.3
-                 8     -595.6259827897  3.70D-07  1.83D-07     67.4
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6259827897
- (electrostatic) solvation energy =       595.6259827897 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.625982789724
-      One-electron energy =  -1001.171761270586
-      Two-electron energy =    318.593542912505
- Nuclear repulsion energy =     80.531696538405
-             COSMO energy =      6.420539029952
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0262
-    2  -25.8491
-    3  -11.2452
-    4  -10.4156
-    5   -7.8789
-    6   -7.8774
-    7   -7.8774
-    8   -1.2722
-    9   -1.0172
-   10   -0.9374
-   11   -0.6523
-   12   -0.6221
-   13   -0.4246
-   14   -0.4020
-   15   -0.4008
-   16   -0.3775
-   17   -0.3728
-   18   -0.3438
-   19    0.1112
-   20    0.3024
-   21    0.3472
-   22    0.4477
-   23    0.7346
-   24    0.8172
-   25    0.8272
-   26    0.9116
-   27    0.9349
-   28    0.9404
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.272231D+00
-              MO Center=  6.9D-02,  2.8D+00,  7.6D-01, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.820226  2 F  s                 10     -0.251914  2 F  s          
-    11      0.230336  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.017187D+00
-              MO Center=  1.6D-01, -6.4D-01,  1.1D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.454931  6 Cl s                 34      0.409299  6 Cl s          
-    26     -0.369475  6 Cl s                  6      0.362508  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.373515D-01
-              MO Center=  3.4D-03, -1.5D-02, -2.3D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.507759  1 C  s                 34     -0.371552  6 Cl s          
-    30     -0.338407  6 Cl s                 26      0.286646  6 Cl s          
-     2      0.194513  1 C  s                  1     -0.175044  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.522836D-01
-              MO Center= -1.4D-01,  9.0D-01, -5.6D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.343905  1 C  pz                 9      0.257073  1 C  pz         
-    19      0.255092  3 H  s                  3      0.186364  1 C  px         
-     4      0.156997  1 C  py         
-
- Vector   12  Occ=2.000000D+00  E=-6.220673D-01
-              MO Center= -2.9D-01,  6.6D-01, -4.2D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.349348  1 C  px                 7      0.257469  1 C  px         
-    21      0.233547  4 H  s                 23     -0.228437  5 H  s          
-     5     -0.209683  1 C  pz                22      0.163358  4 H  s          
-    24     -0.160094  5 H  s                  9     -0.155215  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.246077D-01
-              MO Center=  2.4D-01, -5.6D-01,  2.8D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.462975  6 Cl py                36      0.437611  6 Cl py         
-    28     -0.220371  6 Cl py                 8     -0.176270  1 C  py         
-    17      0.168202  2 F  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.020368D-01
-              MO Center=  3.6D-01, -1.4D+00,  3.2D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.493850  6 Cl pz                37      0.486851  6 Cl pz         
-    31      0.261721  6 Cl px                35      0.258110  6 Cl px         
-    29     -0.232940  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.008378D-01
-              MO Center=  3.6D-01, -1.4D+00,  3.1D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.497034  6 Cl px                35      0.489781  6 Cl px         
-    33     -0.275044  6 Cl pz                37     -0.271006  6 Cl pz         
-    27     -0.234257  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.775228D-01
-              MO Center=  6.9D-02,  2.8D+00,  7.6D-01, r^2= 5.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.548342  2 F  px                12      0.440065  2 F  px         
-    18     -0.316933  2 F  pz                14     -0.254367  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.728286D-01
-              MO Center=  7.6D-02,  2.7D+00,  7.5D-01, r^2= 8.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.476864  2 F  pz                14      0.381159  2 F  pz         
-    16      0.310718  2 F  px                20      0.251165  3 H  s          
-    12      0.249861  2 F  px                17     -0.243738  2 F  py         
-    13     -0.205181  2 F  py                 6     -0.198472  1 C  s          
-
- Vector   18  Occ=2.000000D+00  E=-3.437924D-01
-              MO Center=  1.1D-01,  2.0D+00,  6.6D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.515536  2 F  py                13      0.414622  2 F  py         
-    36     -0.266210  6 Cl py                18      0.231485  2 F  pz         
-    32     -0.229296  6 Cl py                 6      0.197512  1 C  s          
-    14      0.182704  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.111564D-01
-              MO Center= -1.2D-01,  5.3D-01, -1.2D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.723867  1 C  py                 4      0.409223  1 C  py         
-    36      0.379699  6 Cl py                32      0.225201  6 Cl py         
-     7     -0.184498  1 C  px                 9     -0.155574  1 C  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.023631D-01
-              MO Center= -4.4D-01,  5.6D-01, -6.8D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.095050  1 C  s                 22     -1.368352  4 H  s          
-    24     -1.368947  5 H  s                  9     -0.540588  1 C  pz         
-     7     -0.280435  1 C  px                20     -0.276901  3 H  s          
-     8     -0.225413  1 C  py         
-
- Vector   21  Occ=0.000000D+00  E= 3.472287D-01
-              MO Center= -4.5D-01,  5.7D-01, -6.9D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.548964  4 H  s                 24     -1.550226  5 H  s          
-     7     -1.245036  1 C  px                 9      0.724042  1 C  pz         
-     3     -0.258537  1 C  px                 8     -0.166336  1 C  py         
-     5      0.150783  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 4.477141D-01
-              MO Center=  2.5D-01,  1.2D+00,  6.6D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.640537  3 H  s                  9     -1.324161  1 C  pz         
-     6     -1.255827  1 C  s                  7     -0.687390  1 C  px         
-     8     -0.682082  1 C  py                24     -0.475635  5 H  s          
-    22     -0.448101  4 H  s                 15     -0.291586  2 F  s          
-    17      0.258589  2 F  py                 5     -0.184297  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.345858D-01
-              MO Center=  4.5D-01, -1.7D+00,  3.9D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.728692  6 Cl s                 34     -1.619862  6 Cl s          
-    26     -0.405854  6 Cl s                 32     -0.369513  6 Cl py         
-    36      0.316045  6 Cl py                 6     -0.259184  1 C  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.172060D-01
-              MO Center=  1.8D-01, -8.4D-01,  1.3D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.890607  6 Cl pz                37     -0.779125  6 Cl pz         
-     9     -0.698162  1 C  pz                32      0.402438  6 Cl py         
-    36     -0.373128  6 Cl py                31      0.365990  6 Cl px         
-    19      0.341922  3 H  s                  8     -0.338738  1 C  py         
-    35     -0.316954  6 Cl px                 5      0.300660  1 C  pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.272138D-01
-              MO Center=  2.7D-01, -9.1D-01,  2.2D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.960874  6 Cl px                35     -0.859823  6 Cl px         
-     7     -0.595748  1 C  px                33     -0.466877  6 Cl pz         
-    37      0.420159  6 Cl pz                27     -0.280193  6 Cl px         
-     3      0.275873  1 C  px                 9      0.274049  1 C  pz         
-    23     -0.271535  5 H  s                 21      0.259967  4 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 9.115557D-01
-              MO Center=  1.6D-01, -7.7D-01,  9.4D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.151559  6 Cl py                32     -0.984715  6 Cl py         
-    34      0.724804  6 Cl s                  8      0.615802  1 C  py         
-    30     -0.599184  6 Cl s                 35     -0.387779  6 Cl px         
-    37     -0.375679  6 Cl pz                31      0.343580  6 Cl px         
-    33      0.336801  6 Cl pz                28      0.275199  6 Cl py         
-
- Vector   27  Occ=0.000000D+00  E= 9.349306D-01
-              MO Center=  2.3D-02,  2.8D-01,  9.0D-03, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.239237  1 C  px                 3     -0.640303  1 C  px         
-    35     -0.638356  6 Cl px                31      0.554395  6 Cl px         
-     9     -0.485164  1 C  pz                23      0.456292  5 H  s          
-    21     -0.377107  4 H  s                 37      0.274999  6 Cl pz         
-     5      0.258560  1 C  pz                33     -0.239462  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.404450D-01
-              MO Center= -1.3D-01,  5.0D-02, -1.5D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.316358  1 C  pz                37     -0.668663  6 Cl pz         
-     5     -0.652065  1 C  pz                33      0.590055  6 Cl pz         
-     7      0.510411  1 C  px                19     -0.404426  3 H  s          
-     8      0.347132  1 C  py                21      0.289463  4 H  s          
-    20     -0.279344  3 H  s                 36     -0.273297  6 Cl py         
-
-
- center of mass
- --------------
- x =   0.30320678 y =   0.39747933 z =   0.60558624
-
- moments of inertia (a.u.)
- ------------------
-         872.731037488350          68.709806433565          -7.279121330564
-          68.709806433565          53.519740725799         -67.813681779518
-          -7.279121330564         -67.813681779518         856.169277532321
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.41   1.99  0.44  1.46  1.15  1.37
-    2 F    9     9.79   1.98  0.42  2.47  1.58  3.34
-    3 H    1     0.66   0.49  0.16
-    4 H    1     0.71   0.48  0.23
-    5 H    1     0.71   0.48  0.23
-    6 Cl  17    17.72   2.00  1.96  5.91  1.07  2.94  0.96  2.89
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.889852      0.000000      9.399177
-     1   0 1 0     -1.495124      0.000000     14.549856
-     1   0 0 1     -1.936715      0.000000     19.115115
-
-     2   2 0 0    -19.609773      0.000000     15.064879
-     2   1 1 0      0.699953      0.000000    -29.834670
-     2   1 0 1     -0.472272      0.000000      9.752292
-     2   0 2 0    -48.127005      0.000000    409.857363
-     2   0 1 1     -5.430179      0.000000     38.714720
-     2   0 0 2    -21.282589      0.000000     31.904226
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.379329   1.426976  -0.407331    0.020399   0.070560   0.052766
-   2 F       0.132215   5.383772   1.455431    0.003159   0.004175   0.007185
-   3 H       0.368931   2.252096   1.069971   -0.033834  -0.042378  -0.069673
-   4 H       0.613583   1.279608  -2.145680   -0.001709  -0.011899   0.007316
-   5 H      -2.307884   0.883515  -0.462982    0.010334  -0.011181   0.000477
-   6 Cl      0.694740  -2.757715   0.588171    0.001650  -0.009276   0.001929
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     6
- neb: final energy  -595.62598278972428     
- neb: running bead                     7
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.39980730    1.26292498   -0.47968985     2.000
-     2    0.29467021    5.46827159    1.75729772     1.720
-     3    0.26462723    2.34308091    0.91885192     1.300
-     4    0.57490535    1.17432591   -2.23820919     1.300
-     5   -2.35089708    0.78359324   -0.56345960     1.300
-     6    0.73875811   -2.56394519    0.70278995     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   183 )     183
-    2 (     28,   462 )     462
-    3 (      5,    27 )      27
-    4 (     13,   152 )     152
-    5 (     14,   149 )     149
-    6 (     27,   462 )     462
- number of -cosmo- surface points =      109
- molecular surface =     90.216 angstrom**2
- molecular volume  =     55.735 angstrom**3
- G(cav/disp)       =      1.311 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at      69.2s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at      69.2s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.878D+04 #integrals = 1.764D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6340633266  3.89D-02  1.36D-02     68.0
-                 2     -595.6342177664  2.23D-03  1.72D-03     68.1
-                 3     -595.6342212716  4.76D-04  3.97D-04     68.2
-                 4     -595.6342214467  1.03D-04  8.72D-05     68.3
-                 5     -595.6342215070  2.24D-05  1.88D-05     68.4
-                 6     -595.6342215276  4.67D-06  3.95D-06     68.4
-                 7     -595.6342215297  7.67D-07  5.79D-07     68.5
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6342215297
- (electrostatic) solvation energy =       595.6342215297 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.634221529725
-      One-electron energy =  -1002.145149137362
-      Two-electron energy =    319.044169961256
- Nuclear repulsion energy =     81.062757552022
-             COSMO energy =      6.404000094359
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0488
-    2  -25.8190
-    3  -11.2335
-    4  -10.4389
-    5   -7.9023
-    6   -7.9002
-    7   -7.9002
-    8   -1.2468
-    9   -1.0407
-   10   -0.9310
-   11   -0.6372
-   12   -0.6151
-   13   -0.4410
-   14   -0.4177
-   15   -0.4161
-   16   -0.3542
-   17   -0.3521
-   18   -0.3334
-   19    0.1204
-   20    0.3042
-   21    0.3466
-   22    0.4838
-   23    0.7312
-   24    0.8100
-   25    0.8190
-   26    0.8899
-   27    0.9387
-   28    0.9455
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.246781D+00
-              MO Center=  1.5D-01,  2.9D+00,  9.2D-01, r^2= 3.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.823220  2 F  s                 10     -0.252381  2 F  s          
-    11      0.229476  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.040682D+00
-              MO Center=  2.1D-01, -7.5D-01,  1.8D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.484756  6 Cl s                 34      0.422537  6 Cl s          
-    26     -0.390927  6 Cl s                  6      0.335072  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.310365D-01
-              MO Center= -5.0D-02,  1.2D-01, -9.0D-02, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.552260  1 C  s                 34     -0.343279  6 Cl s          
-    30     -0.306869  6 Cl s                 26      0.258391  6 Cl s          
-     2      0.196146  1 C  s                  1     -0.183695  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.371579D-01
-              MO Center= -1.5D-01,  8.3D-01, -9.1D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.327655  1 C  pz                 9      0.260146  1 C  pz         
-    19      0.251722  3 H  s                  4      0.189960  1 C  py         
-     3      0.172522  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.150885D-01
-              MO Center= -3.0D-01,  5.6D-01, -4.5D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.343186  1 C  px                 7      0.259437  1 C  px         
-    21      0.230574  4 H  s                 23     -0.224826  5 H  s          
-     5     -0.205554  1 C  pz                22      0.166084  4 H  s          
-    24     -0.160898  5 H  s                  9     -0.155501  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.410382D-01
-              MO Center=  2.6D-01, -8.2D-01,  2.7D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.478513  6 Cl py                36      0.434958  6 Cl py         
-    28     -0.227271  6 Cl py                 8     -0.177093  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.177366D-01
-              MO Center=  3.8D-01, -1.3D+00,  3.7D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.490753  6 Cl pz                37      0.468558  6 Cl pz         
-    31      0.264595  6 Cl px                35      0.252855  6 Cl px         
-    29     -0.229895  6 Cl pz                32      0.151870  6 Cl py         
-
- Vector   15  Occ=2.000000D+00  E=-4.160687D-01
-              MO Center=  3.7D-01, -1.3D+00,  3.5D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.500650  6 Cl px                35      0.477979  6 Cl px         
-    33     -0.287164  6 Cl pz                37     -0.273952  6 Cl pz         
-    27     -0.234288  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.542243D-01
-              MO Center=  1.5D-01,  2.9D+00,  9.3D-01, r^2= 4.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.561235  2 F  px                12      0.446023  2 F  px         
-    18     -0.305396  2 F  pz                14     -0.242856  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.520712D-01
-              MO Center=  1.6D-01,  2.9D+00,  9.2D-01, r^2= 5.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.518850  2 F  pz                14      0.409579  2 F  pz         
-    16      0.309040  2 F  px                12      0.245094  2 F  px         
-    17     -0.202333  2 F  py                13     -0.168731  2 F  py         
-    20      0.168368  3 H  s          
-
- Vector   18  Occ=2.000000D+00  E=-3.334136D-01
-              MO Center=  1.5D-01,  2.5D+00,  8.4D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.551117  2 F  py                13      0.448132  2 F  py         
-     6      0.287494  1 C  s                 20     -0.267158  3 H  s          
-    18      0.209046  2 F  pz                 9      0.179976  1 C  pz         
-    14      0.168442  2 F  pz                36     -0.151074  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 1.203873D-01
-              MO Center= -7.7D-02,  2.4D-01, -1.1D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.759477  1 C  py                36      0.487687  6 Cl py         
-     4      0.372912  1 C  py                 6     -0.287603  1 C  s          
-    32      0.256180  6 Cl py                34      0.232911  6 Cl s          
-     7     -0.217695  1 C  px                 9     -0.207024  1 C  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.041523D-01
-              MO Center= -4.5D-01,  5.0D-01, -7.5D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.056037  1 C  s                 22     -1.387427  4 H  s          
-    24     -1.367161  5 H  s                  9     -0.613781  1 C  pz         
-     7     -0.317983  1 C  px                20     -0.203912  3 H  s          
-     8     -0.168406  1 C  py         
-
- Vector   21  Occ=0.000000D+00  E= 3.465534D-01
-              MO Center= -4.7D-01,  5.2D-01, -7.2D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.550516  5 H  s                 22      1.533021  4 H  s          
-     7     -1.254633  1 C  px                 9      0.719982  1 C  pz         
-     3     -0.253645  1 C  px                 8     -0.165891  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.837713D-01
-              MO Center=  1.8D-01,  1.2D+00,  5.6D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.592922  3 H  s                  6     -1.274964  1 C  s          
-     9     -1.230812  1 C  pz                 8     -0.852191  1 C  py         
-     7     -0.604745  1 C  px                24     -0.416022  5 H  s          
-    22     -0.392979  4 H  s                 15     -0.334830  2 F  s          
-    17      0.316030  2 F  py                 5     -0.181865  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.311993D-01
-              MO Center=  4.9D-01, -1.7D+00,  4.8D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.710682  6 Cl s                 34     -1.634945  6 Cl s          
-    32     -0.412496  6 Cl py                26     -0.395675  6 Cl s          
-    36      0.325155  6 Cl py                 6     -0.238311  1 C  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.100477D-01
-              MO Center=  2.5D-01, -8.8D-01,  2.3D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.883667  6 Cl pz                37     -0.770005  6 Cl pz         
-     9     -0.518750  1 C  pz                32      0.498533  6 Cl py         
-    36     -0.481743  6 Cl py                31      0.378648  6 Cl px         
-     8     -0.368983  1 C  py                35     -0.323166  6 Cl px         
-    19      0.317729  3 H  s                 29     -0.257942  6 Cl pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.190132D-01
-              MO Center=  3.0D-01, -9.7D-01,  2.8D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.982837  6 Cl px                35     -0.885726  6 Cl px         
-    33     -0.507469  6 Cl pz                 7     -0.465444  1 C  px         
-    37      0.460635  6 Cl pz                27     -0.285526  6 Cl px         
-    23     -0.239763  5 H  s                  9      0.235709  1 C  pz         
-    21      0.236104  4 H  s                  3      0.234327  1 C  px         
-
- Vector   26  Occ=0.000000D+00  E= 8.898695D-01
-              MO Center=  1.3D-01, -5.9D-01,  8.1D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.149492  6 Cl py                34      0.942012  6 Cl s          
-    32     -0.864117  6 Cl py                 8      0.829165  1 C  py         
-    30     -0.703751  6 Cl s                 37     -0.523404  6 Cl pz         
-    35     -0.461040  6 Cl px                33      0.428486  6 Cl pz         
-    31      0.370743  6 Cl px                 4     -0.355615  1 C  py         
-
- Vector   27  Occ=0.000000D+00  E= 9.387394D-01
-              MO Center= -1.6D-02,  3.4D-01, -1.6D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.252359  1 C  px                 3     -0.645274  1 C  px         
-    35     -0.598982  6 Cl px                 9     -0.591449  1 C  pz         
-    31      0.473151  6 Cl px                23      0.462133  5 H  s          
-    21     -0.417015  4 H  s                  5      0.308536  1 C  pz         
-    37      0.303035  6 Cl pz                33     -0.241387  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.455353D-01
-              MO Center= -1.4D-01,  9.9D-02, -2.0D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.308843  1 C  pz                 5     -0.652547  1 C  pz         
-    37     -0.588867  6 Cl pz                 7      0.576061  1 C  px         
-     8      0.490209  1 C  py                33      0.472324  6 Cl pz         
-    19     -0.418655  3 H  s                 36     -0.385947  6 Cl py         
-     3     -0.296483  1 C  px                32      0.297916  6 Cl py         
-
-
- center of mass
- --------------
- x =   0.36397509 y =   0.48876065 z =   0.72919618
-
- moments of inertia (a.u.)
- ------------------
-         856.406309249029          54.506513132285         -12.267208219777
-          54.506513132285          67.723515294665         -86.769627118747
-         -12.267208219777         -86.769627118747         827.655619255791
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.51   1.99  0.41  1.48  1.19  1.43
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.38
-    3 H    1     0.66   0.47  0.18
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.71   0.48  0.23
-    6 Cl  17    17.57   2.00  1.96  5.91  1.08  2.95  0.93  2.74
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.967389      0.000000     11.300711
-     1   0 1 0     -2.440285      0.000000     17.505926
-     1   0 0 1     -2.269919      0.000000     23.002153
-
-     2   2 0 0    -19.586385      0.000000     16.945791
-     2   1 1 0     -0.376105      0.000000    -21.274807
-     2   1 0 1     -0.784408      0.000000     14.918401
-     2   0 2 0    -48.703026      0.000000    397.925766
-     2   0 1 1     -7.435443      0.000000     51.300038
-     2   0 0 2    -22.223646      0.000000     43.741361
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.399807   1.262925  -0.479690    0.010001   0.081643   0.035780
-   2 F       0.294670   5.468272   1.757298   -0.000578   0.004674   0.000580
-   3 H       0.264627   2.343081   0.918852   -0.021869  -0.053882  -0.051851
-   4 H       0.574905   1.174326  -2.238209   -0.000645  -0.007776   0.005879
-   5 H      -2.350897   0.783593  -0.563460    0.010278  -0.010131   0.006556
-   6 Cl      0.738758  -2.563945   0.702790    0.002814  -0.014528   0.003056
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.39   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     7
- neb: final energy  -595.63422152972521     
- neb: running bead                     8
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.42612383    1.12438049   -0.55486952     2.000
-     2    0.45825651    5.55225829    2.06184724     1.720
-     3    0.16061616    2.41566396    0.76613351     1.300
-     4    0.53347124    1.06590242   -2.32717411     1.300
-     5   -2.38968877    0.68051676   -0.67397065     1.300
-     6    0.78572521   -2.37047048    0.82561450     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     23,   190 )     190
-    2 (     28,   481 )     481
-    3 (      4,     6 )       6
-    4 (     14,   160 )     160
-    5 (     14,   151 )     151
-    6 (     26,   455 )     455
- number of -cosmo- surface points =      109
- molecular surface =     90.927 angstrom**2
- molecular volume  =     56.181 angstrom**3
- G(cav/disp)       =      1.315 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at      70.4s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at      70.4s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.841D+04 #integrals = 1.751D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6448522338  2.41D-02  9.46D-03     69.1
-                 2     -595.6449075413  1.20D-03  9.89D-04     69.2
-                 3     -595.6449090828  2.58D-04  2.24D-04     69.3
-                 4     -595.6449095277  5.39D-05  4.69D-05     69.4
-                 5     -595.6449097219  9.86D-06  8.44D-06     69.4
-                 6     -595.6449095310  2.47D-06  1.03D-06     69.5
-                 7     -595.6449095955  1.30D-06  6.17D-07     69.6
-                 8     -595.6449096448  4.58D-07  3.42D-07     69.6
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6449096448
- (electrostatic) solvation energy =       595.6449096448 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.644909644803
-      One-electron energy =  -1002.938349499353
-      Two-electron energy =    319.359340076031
- Nuclear repulsion energy =     81.504297506807
-             COSMO energy =      6.429802271712
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0643
-    2  -25.8119
-    3  -11.2266
-    4  -10.4554
-    5   -7.9189
-    6   -7.9163
-    7   -7.9162
-    8   -1.2388
-    9   -1.0616
-   10   -0.9243
-   11   -0.6245
-   12   -0.6097
-   13   -0.4605
-   14   -0.4279
-   15   -0.4260
-   16   -0.3482
-   17   -0.3476
-   18   -0.3312
-   19    0.1367
-   20    0.3059
-   21    0.3451
-   22    0.4867
-   23    0.7298
-   24    0.8082
-   25    0.8138
-   26    0.8747
-   27    0.9414
-   28    0.9515
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.238751D+00
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 3.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.825526  2 F  s                 10     -0.252851  2 F  s          
-    11      0.229652  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.061607D+00
-              MO Center=  2.3D-01, -7.3D-01,  2.2D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.496214  6 Cl s                 34      0.417889  6 Cl s          
-    26     -0.397623  6 Cl s                  6      0.327770  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.243408D-01
-              MO Center= -7.8D-02,  1.5D-01, -1.3D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.571489  1 C  s                 34     -0.337006  6 Cl s          
-    30     -0.297986  6 Cl s                 26      0.248809  6 Cl s          
-     2      0.190802  1 C  s                  1     -0.185174  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.245339D-01
-              MO Center= -1.7D-01,  7.5D-01, -1.2D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.305290  1 C  pz                 9      0.251978  1 C  pz         
-    19      0.247802  3 H  s                  4      0.214153  1 C  py         
-     8      0.175571  1 C  py                 3      0.162596  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.096890D-01
-              MO Center= -3.0D-01,  4.7D-01, -4.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.334736  1 C  px                 7      0.260786  1 C  px         
-    21      0.227928  4 H  s                 23     -0.217843  5 H  s          
-     5     -0.205347  1 C  pz                22      0.165209  4 H  s          
-     9     -0.160956  1 C  pz                24     -0.159370  5 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.604996D-01
-              MO Center=  2.6D-01, -7.7D-01,  2.7D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.459196  6 Cl py                36      0.391525  6 Cl py         
-    28     -0.217376  6 Cl py                 8     -0.189531  1 C  py         
-     4     -0.168325  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.279226D-01
-              MO Center=  4.0D-01, -1.2D+00,  4.3D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.467345  6 Cl pz                37      0.435625  6 Cl pz         
-    31      0.266867  6 Cl px                35      0.249113  6 Cl px         
-    32      0.222725  6 Cl py                29     -0.217724  6 Cl pz         
-    36      0.207906  6 Cl py         
-
- Vector   15  Occ=2.000000D+00  E=-4.259963D-01
-              MO Center=  3.9D-01, -1.2D+00,  4.0D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.494262  6 Cl px                35      0.461679  6 Cl px         
-    33     -0.306277  6 Cl pz                37     -0.285647  6 Cl pz         
-    27     -0.230071  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.481886D-01
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.633781  2 F  px                12      0.502542  2 F  px         
-
- Vector   17  Occ=2.000000D+00  E=-3.475532D-01
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.6D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.583898  2 F  pz                14      0.461886  2 F  pz         
-    17     -0.250725  2 F  py                13     -0.201961  2 F  py         
-
- Vector   18  Occ=2.000000D+00  E=-3.311959D-01
-              MO Center=  2.2D-01,  2.7D+00,  1.0D+00, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.542483  2 F  py                13      0.442606  2 F  py         
-    20     -0.330583  3 H  s                  6      0.313192  1 C  s          
-    18      0.230035  2 F  pz                14      0.188132  2 F  pz         
-     9      0.182061  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.366656D-01
-              MO Center= -3.7D-02,  5.3D-02, -8.0D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.771503  1 C  py                36      0.573070  6 Cl py         
-     6     -0.490595  1 C  s                  4      0.336572  1 C  py         
-    34      0.331009  6 Cl s                  9     -0.276963  1 C  pz         
-    32      0.268092  6 Cl py                 7     -0.256458  1 C  px         
-    37     -0.221173  6 Cl pz                35     -0.194758  6 Cl px         
-
- Vector   20  Occ=0.000000D+00  E= 3.058908D-01
-              MO Center= -5.1D-01,  4.5D-01, -7.7D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.035245  1 C  s                 24     -1.400516  5 H  s          
-    22     -1.356801  4 H  s                  9     -0.641948  1 C  pz         
-     7     -0.370624  1 C  px                20     -0.187054  3 H  s          
-    30      0.160004  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.451253D-01
-              MO Center= -4.6D-01,  4.6D-01, -7.9D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.553903  4 H  s                 24     -1.510408  5 H  s          
-     7     -1.252681  1 C  px                 9      0.727111  1 C  pz         
-     3     -0.248178  1 C  px                 8     -0.161533  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.867385D-01
-              MO Center=  1.1D-01,  1.2D+00,  4.4D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.405231  3 H  s                  6     -1.157981  1 C  s          
-     9     -1.095692  1 C  pz                 8     -0.921503  1 C  py         
-     7     -0.510365  1 C  px                24     -0.381940  5 H  s          
-    22     -0.363310  4 H  s                 15     -0.300508  2 F  s          
-    17      0.299720  2 F  py                 5     -0.182344  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.297630D-01
-              MO Center=  5.3D-01, -1.6D+00,  5.7D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.696417  6 Cl s                 34     -1.656632  6 Cl s          
-    32     -0.433710  6 Cl py                26     -0.386948  6 Cl s          
-    36      0.313856  6 Cl py                 6     -0.207033  1 C  s          
-     8     -0.188613  1 C  py                33      0.183777  6 Cl pz         
-    31      0.157820  6 Cl px         
-
- Vector   24  Occ=0.000000D+00  E= 8.082124D-01
-              MO Center=  3.1D-01, -9.1D-01,  3.3D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.878483  6 Cl pz                37     -0.769801  6 Cl pz         
-    32      0.587526  6 Cl py                36     -0.575356  6 Cl py         
-    31      0.373626  6 Cl px                 9     -0.367775  1 C  pz         
-     8     -0.344446  1 C  py                35     -0.319173  6 Cl px         
-    19      0.287296  3 H  s                 29     -0.255276  6 Cl pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.137917D-01
-              MO Center=  3.3D-01, -9.7D-01,  3.4D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.002404  6 Cl px                35     -0.911724  6 Cl px         
-    33     -0.522564  6 Cl pz                37      0.477406  6 Cl pz         
-     7     -0.369060  1 C  px                27     -0.290199  6 Cl px         
-    23     -0.220952  5 H  s                 21      0.216539  4 H  s          
-     3      0.204663  1 C  px                 9      0.193565  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.747498D-01
-              MO Center=  1.5D-01, -5.8D-01,  1.2D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.172929  6 Cl py                34      1.127215  6 Cl s          
-     8      0.930028  1 C  py                32     -0.803686  6 Cl py         
-    30     -0.782901  6 Cl s                 37     -0.648169  6 Cl pz         
-    35     -0.515627  6 Cl px                33      0.487737  6 Cl pz         
-    31      0.379003  6 Cl px                 4     -0.368731  1 C  py         
-
- Vector   27  Occ=0.000000D+00  E= 9.413895D-01
-              MO Center= -6.3D-02,  3.5D-01, -4.2D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.230441  1 C  px                 9     -0.706497  1 C  pz         
-     3     -0.636255  1 C  px                35     -0.574335  6 Cl px         
-    21     -0.454754  4 H  s                 23      0.453957  5 H  s          
-    31      0.413199  6 Cl px                 5      0.365456  1 C  pz         
-    37      0.333372  6 Cl pz                33     -0.242579  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.514983D-01
-              MO Center= -1.4D-01,  1.3D-01, -2.6D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.260670  1 C  pz                 7      0.654365  1 C  px         
-     8      0.646053  1 C  py                 5     -0.626729  1 C  pz         
-    37     -0.503234  6 Cl pz                19     -0.447443  3 H  s          
-    36     -0.446493  6 Cl py                33      0.361134  6 Cl pz         
-     3     -0.331381  1 C  px                32      0.322735  6 Cl py         
-
-
- center of mass
- --------------
- x =   0.42555999 y =   0.58382652 z =   0.85709570
-
- moments of inertia (a.u.)
- ------------------
-         845.439928900808          40.357395616087         -18.804494790208
-          40.357395616087          85.453887557675        -105.948363628122
-         -18.804494790208        -105.948363628122         802.647925728423
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.60   1.99  0.39  1.50  1.22  1.50
-    2 F    9     9.84   1.98  0.42  2.47  1.58  3.38
-    3 H    1     0.68   0.46  0.22
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.72   0.48  0.24
-    6 Cl  17    17.44   2.00  1.96  5.91  1.09  2.96  0.91  2.62
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.046007      0.000000     13.229293
-     1   0 1 0     -3.111913      0.000000     20.580693
-     1   0 0 1     -2.563719      0.000000     27.027843
-
-     2   2 0 0    -19.663727      0.000000     19.495672
-     2   1 1 0     -1.382064      0.000000    -12.308278
-     2   1 0 1     -1.166841      0.000000     21.442510
-     2   0 2 0    -48.968794      0.000000    387.993436
-     2   0 1 1     -9.251687      0.000000     64.928790
-     2   0 0 2    -23.275827      0.000000     58.153012
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.426124   1.124380  -0.554870    0.004244   0.060117   0.020753
-   2 F       0.458257   5.552258   2.061847   -0.000573   0.008673   0.001023
-   3 H       0.160616   2.415664   0.766134   -0.010650  -0.044212  -0.030778
-   4 H       0.533471   1.065902  -2.327174   -0.000663  -0.005085   0.004766
-   5 H      -2.389689   0.680517  -0.673971    0.005207  -0.005550   0.001249
-   6 Cl      0.785725  -2.370470   0.825614    0.002435  -0.013942   0.002986
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     8
- neb: final energy  -595.64490964480262     
- neb: running bead                     9
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.45739043    1.00149941   -0.63598910     2.000
-     2    0.62094056    5.63997738    2.36576352     1.720
-     3    0.06015499    2.47392945    0.61095903     1.300
-     4    0.49281325    0.95771562   -2.42398067     1.300
-     5   -2.43261145    0.57583410   -0.76940016     1.300
-     6    0.83834960   -2.18070453    0.95022833     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     23,   195 )     195
-    2 (     29,   501 )     501
-    3 (      0,     0 )       0
-    4 (     14,   164 )     164
-    5 (     14,   154 )     154
-    6 (     26,   448 )     448
- number of -cosmo- surface points =      106
- molecular surface =     91.937 angstrom**2
- molecular volume  =     56.729 angstrom**3
- G(cav/disp)       =      1.320 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at      71.5s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at      71.5s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 109 long, buffer is 106
-rtdb_seq_get: "cosmo:qrawe" is 109 long, buffer is 106
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.803D+04 #integrals = 1.723D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6494267693  1.67D-02  6.63D-03     70.3
-                 2     -595.6494552823  8.45D-04  7.15D-04     70.3
-                 3     -595.6494562490  1.75D-04  1.52D-04     70.4
-                 4     -595.6494570807  3.69D-05  3.24D-05     70.5
-                 5     -595.6494565880  5.91D-06  3.38D-06     70.6
-                 6     -595.6494566928  1.06D-06  6.37D-07     70.6
-                 7     -595.6494567124  1.92D-07  1.39D-07     70.7
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6494567124
- (electrostatic) solvation energy =       595.6494567124 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.649456712443
-      One-electron energy =  -1003.208947461082
-      Two-electron energy =    319.449029492483
- Nuclear repulsion energy =     81.702590499260
-             COSMO energy =      6.407870756896
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0741
-    2  -25.8050
-    3  -11.2246
-    4  -10.4663
-    5   -7.9300
-    6   -7.9269
-    7   -7.9269
-    8   -1.2309
+    1 -104.0747
+    2  -25.8093
+    3  -11.2278
+    4  -10.4668
+    5   -7.9304
+    6   -7.9274
+    7   -7.9273
+    8   -1.2352
     9   -1.0791
-   10   -0.9178
-   11   -0.6126
-   12   -0.6072
-   13   -0.4785
-   14   -0.4335
-   15   -0.4321
-   16   -0.3418
-   17   -0.3416
-   18   -0.3267
-   19    0.1538
-   20    0.3067
-   21    0.3432
-   22    0.4597
-   23    0.7292
-   24    0.8081
-   25    0.8103
-   26    0.8663
-   27    0.9469
-   28    0.9584
+   10   -0.9225
+   11   -0.6200
+   12   -0.6110
+   13   -0.4775
+   14   -0.4347
+   15   -0.4331
+   16   -0.3461
+   17   -0.3459
+   18   -0.3314
+   19    0.1484
+   20    0.3052
+   21    0.3420
+   22    0.4557
+   23    0.7278
+   24    0.8063
+   25    0.8091
+   26    0.8657
+   27    0.9426
+   28    0.9511
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.230904D+00
+ Vector    8  Occ=2.000000D+00  E=-1.235212D+00
               MO Center=  3.3D-01,  3.0D+00,  1.2D+00, r^2= 3.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.828998  2 F  s                 10     -0.253326  2 F  s          
-    11      0.229555  2 F  s          
+    15      0.829183  2 F  s                 10     -0.253342  2 F  s          
+    11      0.229523  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.079092D+00
-              MO Center=  2.5D-01, -6.8D-01,  2.6D-01, r^2= 1.4D+00
+ Vector    9  Occ=2.000000D+00  E=-1.079053D+00
+              MO Center=  2.4D-01, -6.7D-01,  2.6D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.501863  6 Cl s                 34      0.408854  6 Cl s          
-    26     -0.400012  6 Cl s                  6      0.325003  1 C  s          
+    30      0.499031  6 Cl s                 34      0.407614  6 Cl s          
+    26     -0.397917  6 Cl s                  6      0.329483  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.177581D-01
-              MO Center= -9.7D-02,  1.4D-01, -1.7D-01, r^2= 2.0D+00
+ Vector   10  Occ=2.000000D+00  E=-9.224745D-01
+              MO Center= -9.1D-02,  1.4D-01, -1.5D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.580919  1 C  s                 34     -0.338404  6 Cl s          
-    30     -0.295327  6 Cl s                 26      0.244986  6 Cl s          
-     1     -0.184716  1 C  s                  2      0.185442  1 C  s          
+     6      0.576095  1 C  s                 34     -0.340818  6 Cl s          
+    30     -0.299526  6 Cl s                 26      0.248448  6 Cl s          
+     2      0.186076  1 C  s                  1     -0.184180  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.125892D-01
-              MO Center= -1.8D-01,  6.6D-01, -1.5D-01, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-6.199845D-01
+              MO Center= -1.9D-01,  6.7D-01, -1.6D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.283729  1 C  pz                 9      0.242266  1 C  pz         
-    19      0.241894  3 H  s                  4      0.230596  1 C  py         
-     8      0.198951  1 C  py                 3      0.154194  1 C  px         
+     5      0.286454  1 C  pz                19      0.244828  3 H  s          
+     9      0.239881  1 C  pz                 4      0.231743  1 C  py         
+     8      0.195575  1 C  py                 3      0.154685  1 C  px         
 
- Vector   12  Occ=2.000000D+00  E=-6.071550D-01
-              MO Center= -2.9D-01,  3.9D-01, -5.0D-01, r^2= 1.4D+00
+ Vector   12  Occ=2.000000D+00  E=-6.110008D-01
+              MO Center= -3.0D-01,  4.0D-01, -5.1D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.327247  1 C  px                 7      0.262561  1 C  px         
-    21      0.224230  4 H  s                 23     -0.210990  5 H  s          
-     5     -0.205006  1 C  pz                 9     -0.165905  1 C  pz         
-    22      0.162345  4 H  s                 24     -0.154501  5 H  s          
+     3      0.329355  1 C  px                 7      0.263261  1 C  px         
+    21      0.225113  4 H  s                 23     -0.212245  5 H  s          
+     5     -0.205655  1 C  pz                 9     -0.166286  1 C  pz         
+    22      0.160552  4 H  s                 24     -0.153520  5 H  s          
 
- Vector   13  Occ=2.000000D+00  E=-4.784930D-01
+ Vector   13  Occ=2.000000D+00  E=-4.775073D-01
               MO Center=  2.6D-01, -6.9D-01,  2.8D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.426708  6 Cl py                36      0.339513  6 Cl py         
-    28     -0.201322  6 Cl py                 8     -0.198862  1 C  py         
-    33     -0.189226  6 Cl pz                 4     -0.184246  1 C  py         
-    31     -0.159212  6 Cl px         
+    32      0.428994  6 Cl py                36      0.344404  6 Cl py         
+    28     -0.202494  6 Cl py                 8     -0.197246  1 C  py         
+    33     -0.185964  6 Cl pz                 4     -0.181971  1 C  py         
+    31     -0.157834  6 Cl px         
 
- Vector   14  Occ=2.000000D+00  E=-4.334533D-01
-              MO Center=  4.1D-01, -1.0D+00,  4.8D-01, r^2= 1.6D+00
+ Vector   14  Occ=2.000000D+00  E=-4.346603D-01
+              MO Center=  4.2D-01, -1.0D+00,  4.8D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.440722  6 Cl pz                37      0.405131  6 Cl pz         
-    32      0.292470  6 Cl py                36      0.268726  6 Cl py         
-    31      0.245894  6 Cl px                35      0.226334  6 Cl px         
-    29     -0.204473  6 Cl pz         
+    33      0.453149  6 Cl pz                37      0.416652  6 Cl pz         
+    32      0.288056  6 Cl py                36      0.265273  6 Cl py         
+    31      0.230671  6 Cl px                35      0.212156  6 Cl px         
+    29     -0.210320  6 Cl pz         
 
- Vector   15  Occ=2.000000D+00  E=-4.320581D-01
+ Vector   15  Occ=2.000000D+00  E=-4.330700D-01
               MO Center=  4.0D-01, -1.1D+00,  4.4D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.494206  6 Cl px                35      0.455173  6 Cl px         
-    33     -0.307808  6 Cl pz                37     -0.283158  6 Cl pz         
-    27     -0.229177  6 Cl px         
+    31      0.502806  6 Cl px                35      0.463449  6 Cl px         
+    33     -0.293036  6 Cl pz                37     -0.269680  6 Cl pz         
+    27     -0.233242  6 Cl px         
 
- Vector   16  Occ=2.000000D+00  E=-3.417962D-01
+ Vector   16  Occ=2.000000D+00  E=-3.461013D-01
               MO Center=  3.3D-01,  3.0D+00,  1.3D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.637844  2 F  px                12      0.505441  2 F  px         
+    16      0.523608  2 F  px                12      0.414975  2 F  px         
+    18     -0.361760  2 F  pz                14     -0.286650  2 F  pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.416035D-01
+ Vector   17  Occ=2.000000D+00  E=-3.458643D-01
               MO Center=  3.3D-01,  3.0D+00,  1.3D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.562958  2 F  pz                14      0.445871  2 F  pz         
-    17     -0.313305  2 F  py                13     -0.249029  2 F  py         
+    18      0.437570  2 F  pz                16      0.363337  2 F  px         
+    14      0.346392  2 F  pz                17     -0.303870  2 F  py         
+    12      0.287861  2 F  px                13     -0.241635  2 F  py         
 
- Vector   18  Occ=2.000000D+00  E=-3.266632D-01
+ Vector   18  Occ=2.000000D+00  E=-3.314117D-01
               MO Center=  3.0D-01,  2.8D+00,  1.2D+00, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.518843  2 F  py                13      0.420347  2 F  py         
-    20     -0.340310  3 H  s                  6      0.301161  1 C  s          
-    18      0.285950  2 F  pz                14      0.232169  2 F  pz         
-     8      0.161976  1 C  py                 9      0.162099  1 C  pz         
+    17      0.518693  2 F  py                13      0.419837  2 F  py         
+    20     -0.346362  3 H  s                  6      0.302865  1 C  s          
+    18      0.285524  2 F  pz                14      0.231672  2 F  pz         
+     9      0.162279  1 C  pz                 8      0.159115  1 C  py         
 
- Vector   19  Occ=0.000000D+00  E= 1.537714D-01
-              MO Center= -4.0D-03, -6.3D-02, -4.7D-02, r^2= 2.5D+00
+ Vector   19  Occ=0.000000D+00  E= 1.483836D-01
+              MO Center= -1.0D-02, -4.6D-02, -5.4D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.762605  1 C  py                 6     -0.688818  1 C  s          
-    36      0.627109  6 Cl py                34      0.425575  6 Cl s          
-     9     -0.348202  1 C  pz                37     -0.309851  6 Cl pz         
-     4      0.304527  1 C  py                 7     -0.294955  1 C  px         
-    32      0.264143  6 Cl py                35     -0.253080  6 Cl px         
+     8      0.757952  1 C  py                 6     -0.655201  1 C  s          
+    36      0.615295  6 Cl py                34      0.410983  6 Cl s          
+     9     -0.348140  1 C  pz                 4      0.307145  1 C  py         
+    37     -0.302379  6 Cl pz                 7     -0.293544  1 C  px         
+    32      0.264601  6 Cl py                35     -0.247428  6 Cl px         
 
- Vector   20  Occ=0.000000D+00  E= 3.067147D-01
+ Vector   20  Occ=0.000000D+00  E= 3.051572D-01
               MO Center= -5.2D-01,  4.0D-01, -8.1D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.004908  1 C  s                 24     -1.386858  5 H  s          
-    22     -1.348589  4 H  s                  9     -0.664381  1 C  pz         
-     7     -0.386893  1 C  px                20     -0.204540  3 H  s          
-    30      0.172200  6 Cl s          
+     6      2.026393  1 C  s                 24     -1.386425  5 H  s          
+    22     -1.349887  4 H  s                  9     -0.649675  1 C  pz         
+     7     -0.375514  1 C  px                20     -0.221174  3 H  s          
+    30      0.171159  6 Cl s          
 
- Vector   21  Occ=0.000000D+00  E= 3.431904D-01
+ Vector   21  Occ=0.000000D+00  E= 3.420072D-01
               MO Center= -4.8D-01,  4.0D-01, -8.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.538659  4 H  s                 24     -1.503223  5 H  s          
-     7     -1.254562  1 C  px                 9      0.723002  1 C  pz         
-     3     -0.246785  1 C  px                 8     -0.162677  1 C  py         
+    22      1.544201  4 H  s                 24     -1.510229  5 H  s          
+     7     -1.257987  1 C  px                 9      0.725855  1 C  pz         
+     3     -0.246222  1 C  px                 8     -0.161537  1 C  py         
 
- Vector   22  Occ=0.000000D+00  E= 4.597279D-01
-              MO Center=  3.6D-02,  1.3D+00,  3.3D-01, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 4.557055D-01
+              MO Center=  3.8D-02,  1.3D+00,  3.3D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.175513  3 H  s                  6     -0.997254  1 C  s          
-     9     -0.962691  1 C  pz                 8     -0.934889  1 C  py         
-     7     -0.427694  1 C  px                24     -0.359943  5 H  s          
-    22     -0.352537  4 H  s                 17      0.244750  2 F  py         
-    15     -0.229422  2 F  s                  4     -0.174331  1 C  py         
+    20      2.217867  3 H  s                  6     -1.015341  1 C  s          
+     9     -0.986176  1 C  pz                 8     -0.941318  1 C  py         
+     7     -0.442658  1 C  px                24     -0.381027  5 H  s          
+    22     -0.366563  4 H  s                 17      0.243307  2 F  py         
+    15     -0.226096  2 F  s                  5     -0.176195  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.291774D-01
-              MO Center=  5.7D-01, -1.4D+00,  6.5D-01, r^2= 2.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.278080D-01
+              MO Center=  5.6D-01, -1.4D+00,  6.6D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.692495  6 Cl s                 34     -1.690031  6 Cl s          
-    32     -0.431637  6 Cl py                26     -0.381236  6 Cl s          
-    36      0.282533  6 Cl py                33      0.220815  6 Cl pz         
-     8     -0.212531  1 C  py                31      0.180082  6 Cl px         
-     6     -0.159222  1 C  s          
+    30      1.693777  6 Cl s                 34     -1.685031  6 Cl s          
+    32     -0.427147  6 Cl py                26     -0.382268  6 Cl s          
+    36      0.284621  6 Cl py                33      0.221393  6 Cl pz         
+     8     -0.209140  1 C  py                31      0.176900  6 Cl px         
+     6     -0.169769  1 C  s          
 
- Vector   24  Occ=0.000000D+00  E= 8.081481D-01
-              MO Center=  3.6D-01, -9.3D-01,  4.1D-01, r^2= 2.3D+00
+ Vector   24  Occ=0.000000D+00  E= 8.062588D-01
+              MO Center=  3.5D-01, -9.1D-01,  4.0D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.870024  6 Cl pz                37     -0.778970  6 Cl pz         
-    32      0.659608  6 Cl py                36     -0.636404  6 Cl py         
-    31      0.373377  6 Cl px                35     -0.328252  6 Cl px         
-     8     -0.260439  1 C  py                29     -0.251578  6 Cl pz         
-     9     -0.248885  1 C  pz                19      0.246548  3 H  s          
+    33      0.888090  6 Cl pz                37     -0.790642  6 Cl pz         
+    32      0.651200  6 Cl py                36     -0.627091  6 Cl py         
+    31      0.314647  6 Cl px                 8     -0.287001  1 C  py         
+     9     -0.286000  1 C  pz                35     -0.272038  6 Cl px         
+    19      0.257892  3 H  s                 29     -0.257035  6 Cl pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.103109D-01
-              MO Center=  3.7D-01, -9.5D-01,  4.1D-01, r^2= 2.3D+00
+ Vector   25  Occ=0.000000D+00  E= 8.091323D-01
+              MO Center=  3.7D-01, -9.4D-01,  4.0D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.012193  6 Cl px                35     -0.929572  6 Cl px         
-    33     -0.542423  6 Cl pz                37      0.499383  6 Cl pz         
-     7     -0.291881  1 C  px                27     -0.292182  6 Cl px         
-    23     -0.205029  5 H  s                 21      0.201394  4 H  s          
-     3      0.178712  1 C  px                 9      0.159317  1 C  pz         
+    31      1.027972  6 Cl px                35     -0.941481  6 Cl px         
+    33     -0.492236  6 Cl pz                37      0.452897  6 Cl pz         
+     7     -0.316318  1 C  px                27     -0.296885  6 Cl px         
+    23     -0.214096  5 H  s                 21      0.198902  4 H  s          
+     3      0.188469  1 C  px                32      0.176065  6 Cl py         
 
- Vector   26  Occ=0.000000D+00  E= 8.663067D-01
-              MO Center=  2.1D-01, -6.3D-01,  2.1D-01, r^2= 3.1D+00
+ Vector   26  Occ=0.000000D+00  E= 8.657386D-01
+              MO Center=  2.0D-01, -6.0D-01,  2.0D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.279482  6 Cl s                 36      1.222786  6 Cl py         
-     8      0.915975  1 C  py                30     -0.847636  6 Cl s          
-    32     -0.801732  6 Cl py                37     -0.733352  6 Cl pz         
-    35     -0.569896  6 Cl px                33      0.509413  6 Cl pz         
-    31      0.390435  6 Cl px                 9     -0.362356  1 C  pz         
+    34      1.251718  6 Cl s                 36      1.199015  6 Cl py         
+     8      0.925195  1 C  py                30     -0.832650  6 Cl s          
+    32     -0.789505  6 Cl py                37     -0.736822  6 Cl pz         
+    35     -0.565822  6 Cl px                33      0.517999  6 Cl pz         
+    31      0.390266  6 Cl px                 9     -0.347447  1 C  pz         
 
- Vector   27  Occ=0.000000D+00  E= 9.468979D-01
-              MO Center= -8.6D-02,  3.6D-01, -8.5D-02, r^2= 2.6D+00
+ Vector   27  Occ=0.000000D+00  E= 9.425747D-01
+              MO Center= -8.1D-02,  3.5D-01, -8.4D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.259959  1 C  px                 9     -0.725713  1 C  pz         
-     3     -0.651016  1 C  px                35     -0.565966  6 Cl px         
-    21     -0.464934  4 H  s                 23      0.463090  5 H  s          
-     5      0.373111  1 C  pz                31      0.372032  6 Cl px         
-    37      0.325380  6 Cl pz                33     -0.215379  6 Cl pz         
+     7      1.263298  1 C  px                 9     -0.711227  1 C  pz         
+     3     -0.650128  1 C  px                35     -0.572725  6 Cl px         
+    23      0.462986  5 H  s                 21     -0.458986  4 H  s          
+    31      0.382970  6 Cl px                 5      0.366621  1 C  pz         
+    37      0.324452  6 Cl pz                33     -0.219081  6 Cl pz         
 
- Vector   28  Occ=0.000000D+00  E= 9.583541D-01
-              MO Center= -1.8D-01,  1.5D-01, -3.2D-01, r^2= 2.6D+00
+ Vector   28  Occ=0.000000D+00  E= 9.511203D-01
+              MO Center= -1.7D-01,  1.4D-01, -3.0D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.215414  1 C  pz                 8      0.793944  1 C  py         
-     5     -0.615761  1 C  pz                 7      0.606035  1 C  px         
-    19     -0.477718  3 H  s                 37     -0.469384  6 Cl pz         
-    36     -0.427960  6 Cl py                 4     -0.371085  1 C  py         
-     3     -0.310312  1 C  px                33      0.300819  6 Cl pz         
+     9      1.222759  1 C  pz                 8      0.789944  1 C  py         
+     5     -0.605426  1 C  pz                 7      0.594630  1 C  px         
+    19     -0.482000  3 H  s                 37     -0.470358  6 Cl pz         
+    36     -0.461119  6 Cl py                 4     -0.369155  1 C  py         
+    32      0.311875  6 Cl py                33      0.309459  6 Cl pz         
 
 
  center of mass
  --------------
- x =   0.48890575 y =   0.68053564 z =   0.98476448
+ x =   0.48861648 y =   0.68190357 z =   0.98459564
 
  moments of inertia (a.u.)
  ------------------
-         840.880506445643          26.633123878834         -26.759726277747
-          26.633123878834         106.883568170778        -125.890040153626
-         -26.759726277747        -125.890040153626         782.265605999617
+         844.833659753099          26.954388604772         -26.901043091418
+          26.954388604772         107.200323454436        -125.968508687327
+         -26.901043091418        -125.968508687327         786.139272215111
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.67   1.99  0.38  1.52  1.23  1.56
+    1 C    6     6.65   1.99  0.38  1.52  1.22  1.55
     2 F    9     9.85   1.98  0.42  2.47  1.58  3.40
-    3 H    1     0.69   0.45  0.25
-    4 H    1     0.72   0.47  0.25
-    5 H    1     0.72   0.47  0.25
-    6 Cl  17    17.35   2.00  1.96  5.91  1.10  2.97  0.90  2.51
+    3 H    1     0.71   0.46  0.25
+    4 H    1     0.72   0.47  0.24
+    5 H    1     0.72   0.47  0.24
+    6 Cl  17    17.36   2.00  1.96  5.91  1.10  2.97  0.90  2.52
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -32874,19 +24893,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -1.154603      0.000000     15.216422
-     1   0 1 0     -3.612794      0.000000     23.704295
-     1   0 0 1     -2.860981      0.000000     31.047397
+     1   1 0 0     -1.169864      0.000000     15.207808
+     1   0 1 0     -3.617913      0.000000     23.740780
+     1   0 0 1     -2.888548      0.000000     31.042067
 
-     2   2 0 0    -19.785763      0.000000     22.837533
-     2   1 1 0     -2.361346      0.000000     -3.088904
-     2   1 0 1     -1.639779      0.000000     29.222793
-     2   0 2 0    -49.565146      0.000000    380.514270
-     2   0 1 1    -11.098349      0.000000     79.784114
-     2   0 0 2    -24.485190      0.000000     74.989232
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -19.761740      0.000000     22.879864
+     2   1 1 0     -2.371079      0.000000     -3.230837
+     2   1 0 1     -1.643468      0.000000     29.274805
+     2   0 2 0    -49.761445      0.000000    382.334735
+     2   0 1 1    -11.152120      0.000000     79.846611
+     2   0 0 2    -24.476869      0.000000     75.059666
 
                               NWChem Gradients Module
                               -----------------------
@@ -32903,43 +24919,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.457390   1.001499  -0.635989   -0.001022   0.027022   0.004840
-   2 F       0.620941   5.639977   2.365764    0.001674   0.011059   0.004722
-   3 H       0.060155   2.473929   0.610959   -0.004415  -0.024727  -0.013951
-   4 H       0.492813   0.957716  -2.423981    0.000338  -0.002783   0.001619
-   5 H      -2.432611   0.575834  -0.769400    0.001836  -0.003280   0.000830
-   6 Cl      0.838350  -2.180705   0.950228    0.001588  -0.007290   0.001940
+   1 C      -0.462320   1.016508  -0.640246    0.000815   0.037598   0.010003
+   2 F       0.621136   5.651104   2.367030    0.000077   0.008602   0.002613
+   3 H       0.060359   2.457268   0.606831   -0.006026  -0.030752  -0.018137
+   4 H       0.493626   0.957361  -2.420210   -0.000077  -0.003494   0.002735
+   5 H      -2.429798   0.574688  -0.766416    0.003530  -0.003623   0.001131
+   6 Cl      0.839254  -2.188678   0.950592    0.001681  -0.008332   0.001654
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     9
- neb: final energy  -595.64945671244323     
- neb: sum0a,sum0b,sum0,sum0_old=   9.3998608455069049E-002   7.2322508457049614E-002   7.2322508457049614E-002   9.3998608455069049E-002                    1 T  0.10000000000000002     
- neb: imax,Gmax=                  110   7.5681851469142525E-002
+ neb: final energy  -595.64999491947151     
+ neb: sum0a,sum0b,sum0,sum0_old=  0.15381489346994817       0.12344744417567827       0.12344744417567827       0.15381489346994817                         1 T  0.10000000000000002     
+ neb: imax,Gmax=                   99   9.6655610351102733E-002
 
- neb: Path Energy #                    5
+ neb: Path Energy #                    3
  neb: ----------------------------
- neb:                     1  -595.76264714259776     
- neb:                     2  -595.75083874892221     
- neb:                     3  -595.71245432172987     
- neb:                     4  -595.66339971957859     
- neb:                     5  -595.63125720181313     
- neb:                     6  -595.62598278972428     
- neb:                     7  -595.63422152972521     
- neb:                     8  -595.64490964480262     
- neb:                     9  -595.64945671244323     
- neb:                    10  -595.64682363509269     
+ neb:                     1  -595.76451116536055     
+ neb:                     2  -595.74889240418270     
+ neb:                     3  -595.70807340606382     
+ neb:                     4  -595.65989027290402     
+ neb:                     5  -595.62709920028567     
+ neb:                     6  -595.61952067141169     
+ neb:                     7  -595.62844120559896     
+ neb:                     8  -595.64129032072071     
+ neb:                     9  -595.64999491947151     
+ neb:                    10  -595.64853155068727     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.596E+03                                                *                           
+ neb:   :                                              *                  *                 
+ neb:   :                                                                                   
+ neb:   :                                                                          *        
+ neb:   :                                                                                  *
+ neb:   :                                    *                                              
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                           *                                                       
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                 *                                                                 
+ neb:   :                                                                                   
+ neb: -0.596E+03 *                                                                          
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.550E+01                            0.100E+02
+ neb:                                            Path
 
-
- XYZ FILE for bead_list:bead_list                                         
+ XYZ FILE for bead_list:bead                                              
  ------------------------------------------
                     6
- energy=  -595.76264714259776     
+energy=   -595.764511
 C          -0.129967    1.217025    0.011417
 F          -0.349175    2.621331   -0.010145
 H           0.429645    0.964579    0.895286
@@ -32947,71 +24988,71 @@ H           0.422060    0.933614   -0.867230
 H          -1.081276    0.715716    0.024032
 Cl          0.244232   -1.971061   -0.001723
                     6
- energy=  -595.75083874892221     
-C          -0.150784    1.157179   -0.037095
-F          -0.260081    2.645817    0.150340
-H           0.386223    0.987416    0.829746
-H           0.397813    0.882401   -0.926106
-H          -1.111860    0.666228   -0.037366
-Cl          0.274207   -1.857837    0.072118
+energy=   -595.748892
+C          -0.148468    1.145766   -0.036190
+F          -0.261679    2.657653    0.149979
+H           0.383333    0.997955    0.827489
+H           0.400437    0.880183   -0.922691
+H          -1.109543    0.664118   -0.033063
+Cl          0.271439   -1.864473    0.066113
                     6
- energy=  -595.71245432172987     
-C          -0.169277    1.076960   -0.087643
-F          -0.173186    2.687133    0.310570
-H           0.341892    1.022707    0.766592
-H           0.376917    0.828956   -0.984375
-H          -1.142987    0.614447   -0.095037
-Cl          0.302160   -1.749000    0.141532
+energy=   -595.708073
+C          -0.165583    1.063664   -0.084195
+F          -0.176200    2.701922    0.308577
+H           0.337049    1.036429    0.761012
+H           0.380155    0.826801   -0.977271
+H          -1.137647    0.612412   -0.088481
+Cl          0.297745   -1.760025    0.131996
                     6
- energy=  -595.66339971957859     
-C          -0.183218    0.973777   -0.135783
-F          -0.091561    2.742914    0.465466
-H           0.296658    1.073487    0.705023
-H           0.359678    0.777880   -1.037974
-H          -1.172062    0.564641   -0.146806
-Cl          0.326023   -1.651495    0.201711
+energy=   -595.659890
+C          -0.180551    0.970298   -0.131377
+F          -0.093006    2.752667    0.465023
+H           0.290039    1.081852    0.694783
+H           0.361187    0.774719   -1.029599
+H          -1.164585    0.561925   -0.141302
+Cl          0.322433   -1.660257    0.194109
                     6
- energy=  -595.63125720181313     
-C          -0.192749    0.860373   -0.178034
-F          -0.011933    2.799832    0.616639
-H           0.248331    1.133287    0.639754
-H           0.343069    0.728742   -1.087332
-H          -1.198131    0.516945   -0.195425
-Cl          0.346932   -1.557975    0.256034
+energy=   -595.627099
+C          -0.193388    0.872096   -0.176161
+F          -0.010567    2.804098    0.620428
+H           0.241323    1.131756    0.626627
+H           0.342515    0.723418   -1.080175
+H          -1.190204    0.512313   -0.192780
+Cl          0.345840   -1.562478    0.253698
                     6
- energy=  -595.62598278972428     
-C          -0.200732    0.755123   -0.215550
-F           0.069965    2.848968    0.770181
-H           0.195230    1.191758    0.566204
-H           0.324694    0.677139   -1.135444
-H          -1.221279    0.467536   -0.244999
-Cl          0.367641   -1.459320    0.311247
+energy=   -595.619521
+C          -0.204987    0.777552   -0.217430
+F           0.072798    2.852167    0.776425
+H           0.190147    1.181225    0.554037
+H           0.323197    0.671045   -1.130072
+H          -1.214715    0.461841   -0.244715
+Cl          0.369078   -1.462626    0.313392
                     6
- energy=  -595.63422152972521     
-C          -0.211569    0.668311   -0.253841
-F           0.155933    2.893684    0.929922
-H           0.140035    1.239905    0.486235
-H           0.304227    0.621426   -1.184409
-H          -1.244041    0.414660   -0.298170
-Cl          0.390934   -1.356781    0.371900
+energy=   -595.628441
+C          -0.218411    0.692307   -0.257850
+F           0.157727    2.897789    0.934103
+H           0.137310    1.225741    0.477541
+H           0.303437    0.616721   -1.180252
+H          -1.238907    0.409749   -0.297902
+Cl          0.394362   -1.361104    0.375998
                     6
- energy=  -595.64490964480262     
-C          -0.225495    0.594996   -0.293624
-F           0.242499    2.938127    1.091082
-H           0.084994    1.278314    0.405420
-H           0.282301    0.564051   -1.231487
-H          -1.264568    0.360114   -0.356650
-Cl          0.415788   -1.254398    0.436896
+energy=   -595.641290
+C          -0.230004    0.611292   -0.297618
+F           0.243423    2.943817    1.092811
+H           0.084326    1.265387    0.399694
+H           0.281723    0.562991   -1.230208
+H          -1.262331    0.357341   -0.351483
+Cl          0.418382   -1.259624    0.438442
                     6
- energy=  -595.64945671244323     
-C          -0.242040    0.529970   -0.336551
-F           0.328587    2.984546    1.251908
-H           0.031833    1.309147    0.323305
-H           0.260785    0.506801   -1.282715
-H          -1.287282    0.304718   -0.407149
-Cl          0.443635   -1.153979    0.502839
+energy=   -595.649995
+C          -0.244649    0.537913   -0.338804
+F           0.328691    2.990434    1.252578
+H           0.031941    1.300330    0.321121
+H           0.261216    0.506614   -1.280719
+H          -1.285793    0.304112   -0.405570
+Cl          0.444114   -1.158198    0.503032
                     6
- energy=  -595.64682363509269     
+energy=   -595.648532
 C          -0.260082    0.465317   -0.381633
 F           0.414123    3.040166    1.412717
 H          -0.019845    1.332382    0.243257
@@ -33026,6 +25067,7 @@ Cl          0.470054   -1.059075    0.567428
      nbeads         =        10
      nhist          =        10
      natoms         =         6
+     system type    =         0
      stepsize       = 0.100E+00
      trust          = 0.100E+00
      kbeads         = 0.100E+00
@@ -33033,38 +25075,66 @@ Cl          0.470054   -1.059075    0.567428
      Grms tolerance = 0.300E-03
      Xmax tolerance = 0.180E-03
      Xrms tolerance = 0.120E-03
+     First Replica  = frozen
+     Last Replica   = frozen
       
 
      Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
      ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb    5    -595.668629    -595.631257    -595.762647    -595.625983  0.07568  0.02004  0.00557  0.00467     72.6
+@neb    3    -595.665525    -595.627099    -595.764511    -595.619521  0.09666  0.02619  0.00402  0.00063     67.6
                                                                     
 
- it,converged=                    5 F
- neb: iteration #                    6
+ it,converged=                    3 F
+ neb: iteration #                    4
  neb: using fixed point
- neb: |<s|s>|,<g|s>=   9.0382445595606459E-002  0.18217439240879865     
+ neb: |<s|s>|,<g|s>=   7.2768776829806273E-002  0.19863693388083081     
  neb: taking fixed point step, running internal beads
  neb: running bead                     2
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.28289891    2.17731456   -0.06936874     2.000
+     2   -0.49232036    5.01099354    0.28427527     1.720
+     3    0.72686427    1.87558986    1.56582898     1.300
+     4    0.75408491    1.66498767   -1.74713510     1.300
+     5   -2.09904597    1.25683091   -0.06652345     1.300
+     6    0.51557257   -3.51746510    0.13050399     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     24,     0 )       0
+    3 (     13,     0 )       0
+    4 (     14,     0 )       0
+    5 (     14,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      111
+ molecular surface =    107.011 angstrom**2
+ molecular volume  =     65.997 angstrom**3
+ G(cav/disp)       =      1.395 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -33073,31 +25143,6 @@ Cl          0.470054   -1.059075    0.567428
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.28660547    2.19805335   -0.07009184     2.000
-     2   -0.49018280    4.98693422    0.28347595     1.720
-     3    0.73269563    1.85080612    1.56948434     1.300
-     4    0.74766480    1.67196513   -1.75355204     1.300
-     5   -2.10324927    1.26332177   -0.07587291     1.300
-     6    0.52193362   -3.50282916    0.14413745     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   175 )     175
-    2 (     24,   366 )     366
-    3 (      9,   134 )     134
-    4 (     10,   140 )     140
-    5 (     14,   134 )     134
-    6 (     28,   508 )     508
- number of -cosmo- surface points =      103
- molecular surface =     90.461 angstrom**2
- molecular volume  =     55.863 angstrom**3
- G(cav/disp)       =      1.312 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -33133,7 +25178,7 @@ Cl          0.470054   -1.059075    0.567428
 
 
 
- Forming initial guess at      72.6s
+ Forming initial guess at      67.9s
 
 
  Loading old vectors from job with title :
@@ -33141,7 +25186,7 @@ Cl          0.470054   -1.059075    0.567428
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at      72.6s
+ Starting SCF solution at      67.9s
 
 
 
@@ -33154,285 +25199,276 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 103
-rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 103
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.818D+04 #integrals = 1.674D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.7521929851  3.44D-02  1.01D-02     71.4
-                 2     -595.7522742064  5.79D-04  2.08D-04     71.4
-                 3     -595.7522746041  4.82D-05  2.41D-05     71.5
-                 4     -595.7522743800  2.08D-06  7.19D-07     71.6
-                 5     -595.7522744930  1.28D-06  4.00D-07     71.6
-                 6     -595.7522744263  1.22D-06  5.25D-07     71.7
-                 7     -595.7522744630  2.01D-07  6.26D-08     71.7
+                 1     -595.7502815898  3.26D-02  9.49D-03     68.0
+                 2     -595.7503529525  6.29D-04  2.25D-04     68.1
+                 3     -595.7503530190  5.86D-05  2.68D-05     68.3
+                 4     -595.7503530189  7.34D-06  3.36D-06     68.4
+                 5     -595.7503530147  9.98D-07  4.35D-07     68.6
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7522744630
- (electrostatic) solvation energy =       595.7522744630 (******** kcal/mol)
+                 sol phase energy =      -595.7503530147
+ (electrostatic) solvation energy =       595.7503530147 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.752274463021
-      One-electron energy =  -1001.065734492503
-      Two-electron energy =    318.031463848460
- Nuclear repulsion energy =     80.765405096980
-             COSMO energy =      6.516591084042
+         Total SCF energy =   -595.750353014730
+      One-electron energy =  -1000.472689875206
+      Two-electron energy =    317.708891890693
+ Nuclear repulsion energy =     80.409562414702
+             COSMO energy =      6.603882555081
 
-        Time for solution =      0.5s
+        Time for solution =      0.7s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9730
-    2  -26.0945
-    3  -11.2222
-    4  -10.3619
-    5   -7.8247
-    6   -7.8247
-    7   -7.8247
-    8   -1.5076
-    9   -0.9493
-   10   -0.9279
-   11   -0.6526
-   12   -0.6379
-   13   -0.5944
-   14   -0.5102
-   15   -0.5099
-   16   -0.3631
-   17   -0.3629
-   18   -0.3597
-   19    0.2976
-   20    0.3237
-   21    0.3637
-   22    0.3795
-   23    0.7391
-   24    0.8670
-   25    0.8694
-   26    0.8747
-   27    0.9458
-   28    0.9574
+    1 -103.9772
+    2  -26.0905
+    3  -11.2242
+    4  -10.3661
+    5   -7.8290
+    6   -7.8290
+    7   -7.8289
+    8   -1.4991
+    9   -0.9535
+   10   -0.9320
+   11   -0.6514
+   12   -0.6350
+   13   -0.5865
+   14   -0.5135
+   15   -0.5131
+   16   -0.3673
+   17   -0.3671
+   18   -0.3640
+   19    0.2906
+   20    0.3182
+   21    0.3623
+   22    0.3764
+   23    0.7342
+   24    0.8617
+   25    0.8652
+   26    0.8695
+   27    0.9405
+   28    0.9539
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    9  Occ=2.000000D+00  E=-9.492645D-01
-              MO Center=  1.3D-01, -7.5D-01,  4.7D-02, r^2= 3.1D+00
+ Vector    8  Occ=2.000000D+00  E=-1.499055D+00
+              MO Center= -2.5D-01,  2.5D+00,  1.4D-01, r^2= 4.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.441250  6 Cl s                 34      0.443381  6 Cl s          
-    26     -0.368777  6 Cl s                  6      0.339825  1 C  s          
-    15     -0.150863  2 F  s          
+    15      0.780088  2 F  s                 10     -0.246185  2 F  s          
+    11      0.234963  2 F  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.279358D-01
-              MO Center=  1.6D-02,  9.2D-02,  3.0D-02, r^2= 3.4D+00
+ Vector    9  Occ=2.000000D+00  E=-9.535491D-01
+              MO Center=  1.3D-01, -7.7D-01,  4.3D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.471063  1 C  s                 34     -0.350964  6 Cl s          
-    30     -0.335340  6 Cl s                 26      0.283545  6 Cl s          
-    15     -0.211174  2 F  s                  2      0.171899  1 C  s          
-     1     -0.162433  1 C  s          
+    34      0.444161  6 Cl s                 30      0.441944  6 Cl s          
+    26     -0.369382  6 Cl s                  6      0.339938  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.526199D-01
-              MO Center= -1.8D-01,  1.8D+00,  7.2D-02, r^2= 1.4D+00
+ Vector   10  Occ=2.000000D+00  E=-9.319820D-01
+              MO Center=  1.7D-02,  8.2D-02,  3.0D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.300126  2 F  pz                14      0.277929  2 F  pz         
-     5      0.250224  1 C  pz                 9      0.217336  1 C  pz         
-    16      0.197311  2 F  px                12      0.181987  2 F  px         
-    19      0.161653  3 H  s          
+     6      0.473927  1 C  s                 34     -0.349952  6 Cl s          
+    30     -0.334523  6 Cl s                 26      0.282799  6 Cl s          
+    15     -0.205521  2 F  s                  2      0.172967  1 C  s          
+     1     -0.163408  1 C  s          
 
- Vector   12  Occ=2.000000D+00  E=-6.379373D-01
-              MO Center= -2.4D-01,  1.9D+00, -1.5D-02, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-6.513573D-01
+              MO Center= -1.7D-01,  1.7D+00,  7.3D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.344077  2 F  px                12      0.317728  2 F  px         
-     7      0.234498  1 C  px                 3      0.232565  1 C  px         
-    18     -0.204825  2 F  pz                14     -0.189089  2 F  pz         
+    18      0.284296  2 F  pz                14      0.263139  2 F  pz         
+     5      0.259377  1 C  pz                 9      0.219663  1 C  pz         
+    16      0.188905  2 F  px                12      0.174122  2 F  px         
+    19      0.172229  3 H  s          
 
- Vector   13  Occ=2.000000D+00  E=-5.944083D-01
+ Vector   12  Occ=2.000000D+00  E=-6.349905D-01
+              MO Center= -2.4D-01,  1.8D+00, -3.1D-02, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.329378  2 F  px                12      0.304090  2 F  px         
+     3      0.241626  1 C  px                 7      0.238179  1 C  px         
+    18     -0.198005  2 F  pz                14     -0.182782  2 F  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-5.864855D-01
               MO Center= -2.1D-01,  2.2D+00,  1.2D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.463175  2 F  py                13      0.389139  2 F  py         
-     4     -0.251939  1 C  py                18      0.192046  2 F  pz         
-    14      0.166828  2 F  pz                 8     -0.161041  1 C  py         
+    17      0.462262  2 F  py                13      0.388352  2 F  py         
+     4     -0.246960  1 C  py                18      0.198090  2 F  pz         
+    14      0.171763  2 F  pz                 8     -0.167871  1 C  py         
 
- Vector   14  Occ=2.000000D+00  E=-5.101896D-01
-              MO Center= -3.1D-01,  1.8D+00,  9.4D-02, r^2= 1.6D+00
+ Vector   14  Occ=2.000000D+00  E=-5.135365D-01
+              MO Center= -3.1D-01,  1.8D+00,  2.1D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.457324  2 F  px                12      0.387043  2 F  px         
-     3     -0.287522  1 C  px                24      0.221918  5 H  s          
-    23      0.204523  5 H  s          
+    16      0.471036  2 F  px                12      0.400013  2 F  px         
+     3     -0.280336  1 C  px                24      0.220973  5 H  s          
+    23      0.204111  5 H  s          
 
- Vector   15  Occ=2.000000D+00  E=-5.099339D-01
-              MO Center= -7.2D-02,  1.8D+00,  1.3D-02, r^2= 1.6D+00
+ Vector   15  Occ=2.000000D+00  E=-5.131297D-01
+              MO Center= -7.8D-02,  1.9D+00,  1.0D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.443680  2 F  pz                14      0.376132  2 F  pz         
-     5     -0.284720  1 C  pz                22      0.211096  4 H  s          
-    21      0.193419  4 H  s                 19     -0.169689  3 H  s          
+    18      0.458813  2 F  pz                14      0.390438  2 F  pz         
+     5     -0.277695  1 C  pz                19     -0.196966  3 H  s          
+    22      0.169487  4 H  s                 20     -0.165898  3 H  s          
+    21      0.155674  4 H  s                 17     -0.151811  2 F  py         
 
- Vector   16  Occ=2.000000D+00  E=-3.631072D-01
-              MO Center=  2.8D-01, -1.8D+00,  7.6D-02, r^2= 1.3D+00
+ Vector   16  Occ=2.000000D+00  E=-3.672827D-01
+              MO Center=  2.7D-01, -1.9D+00,  6.9D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.579906  6 Cl pz                33      0.549207  6 Cl pz         
-    29     -0.262858  6 Cl pz         
+    37      0.563517  6 Cl pz                33      0.534044  6 Cl pz         
+    29     -0.255564  6 Cl pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.629172D-01
-              MO Center=  2.7D-01, -1.8D+00,  7.6D-02, r^2= 1.3D+00
+ Vector   17  Occ=2.000000D+00  E=-3.671194D-01
+              MO Center=  2.7D-01, -1.8D+00,  6.8D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.578062  6 Cl px                31      0.547835  6 Cl px         
-    27     -0.262160  6 Cl px         
+    35      0.563294  6 Cl px                31      0.534102  6 Cl px         
+    27     -0.255562  6 Cl px         
 
- Vector   18  Occ=2.000000D+00  E=-3.597237D-01
-              MO Center=  2.7D-01, -1.8D+00,  7.7D-02, r^2= 1.5D+00
+ Vector   18  Occ=2.000000D+00  E=-3.639971D-01
+              MO Center=  2.7D-01, -1.8D+00,  7.0D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.575295  6 Cl py                32      0.551771  6 Cl py         
-    28     -0.263326  6 Cl py         
+    36      0.577060  6 Cl py                32      0.553232  6 Cl py         
+    28     -0.264047  6 Cl py         
 
- Vector   19  Occ=0.000000D+00  E= 2.975639D-01
-              MO Center= -7.3D-02,  1.2D+00,  1.1D-01, r^2= 2.4D+00
+ Vector   19  Occ=0.000000D+00  E= 2.906473D-01
+              MO Center= -9.9D-02,  1.3D+00,  9.1D-02, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.328406  1 C  s                 20     -1.107179  3 H  s          
-     8     -0.958713  1 C  py                24     -0.648979  5 H  s          
-    22     -0.639415  4 H  s                 15      0.403135  2 F  s          
-    17     -0.310362  2 F  py                 4     -0.293256  1 C  py         
-     7      0.260990  1 C  px                 9      0.214850  1 C  pz         
+    20     -0.982110  3 H  s                  6      0.969035  1 C  s          
+     8     -0.952742  1 C  py                24     -0.468658  5 H  s          
+    15      0.447729  2 F  s                 22     -0.445368  4 H  s          
+    17     -0.377787  2 F  py                 4     -0.325131  1 C  py         
+     7      0.275749  1 C  px                 9      0.255381  1 C  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.237057D-01
-              MO Center= -3.0D-01,  9.2D-01, -4.2D-01, r^2= 2.7D+00
+ Vector   20  Occ=0.000000D+00  E= 3.182197D-01
+              MO Center= -2.9D-01,  8.3D-01, -3.8D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.786085  1 C  s                 22     -1.141080  4 H  s          
-    24     -1.077639  5 H  s                  9     -0.495423  1 C  pz         
-    17      0.339202  2 F  py                15     -0.331284  2 F  s          
-     7     -0.271989  1 C  px                30      0.199700  6 Cl s          
-    13      0.188036  2 F  py                 1     -0.160933  1 C  s          
+     6      2.032548  1 C  s                 22     -1.197652  4 H  s          
+    24     -1.168357  5 H  s                  9     -0.382352  1 C  pz         
+    20     -0.380784  3 H  s                 17      0.283647  2 F  py         
+    15     -0.250768  2 F  s                  7     -0.200517  1 C  px         
+    30      0.195090  6 Cl s                  1     -0.171170  1 C  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.636720D-01
-              MO Center= -3.7D-01,  7.8D-01, -4.3D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.622913D-01
+              MO Center= -3.6D-01,  7.8D-01, -4.4D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.510516  5 H  s                 22      1.452879  4 H  s          
-     7     -1.194412  1 C  px                 9      0.672522  1 C  pz         
-     3     -0.278067  1 C  px                 8     -0.167360  1 C  py         
-     5      0.157251  1 C  pz         
+    24     -1.512874  5 H  s                 22      1.473192  4 H  s          
+     7     -1.203750  1 C  px                 9      0.674764  1 C  pz         
+     3     -0.276728  1 C  px                 8     -0.169246  1 C  py         
+     5      0.156289  1 C  pz         
 
- Vector   22  Occ=0.000000D+00  E= 3.794800D-01
-              MO Center=  2.7D-01,  9.9D-01,  6.2D-01, r^2= 2.3D+00
+ Vector   22  Occ=0.000000D+00  E= 3.763878D-01
+              MO Center=  2.7D-01,  9.8D-01,  6.2D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.907058  3 H  s                  9     -1.175783  1 C  pz         
-     6     -0.707842  1 C  s                  7     -0.612815  1 C  px         
-    22     -0.611023  4 H  s                 24     -0.585577  5 H  s          
-     8     -0.459705  1 C  py                15      0.325652  2 F  s          
-    17     -0.275796  2 F  py                 5     -0.236679  1 C  pz         
+    20      1.973570  3 H  s                  9     -1.223437  1 C  pz         
+     6     -0.663187  1 C  s                 22     -0.661947  4 H  s          
+     7     -0.636726  1 C  px                24     -0.617021  5 H  s          
+     8     -0.418652  1 C  py                15      0.273688  2 F  s          
+     5     -0.241674  1 C  pz                17     -0.238387  2 F  py         
 
- Vector   23  Occ=0.000000D+00  E= 7.390720D-01
-              MO Center=  2.5D-01, -1.7D+00,  6.6D-02, r^2= 2.8D+00
+ Vector   23  Occ=0.000000D+00  E= 7.341908D-01
+              MO Center=  2.4D-01, -1.7D+00,  6.0D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.742115  6 Cl s                 34     -1.601379  6 Cl s          
-    26     -0.417211  6 Cl s                  6     -0.381995  1 C  s          
-     4     -0.276069  1 C  py                 8      0.192380  1 C  py         
-    20      0.170153  3 H  s                 32     -0.150293  6 Cl py         
+    30      1.741489  6 Cl s                 34     -1.599694  6 Cl s          
+    26     -0.417336  6 Cl s                  6     -0.384078  1 C  s          
+     4     -0.280367  1 C  py                 8      0.199705  1 C  py         
+    20      0.165298  3 H  s          
 
- Vector   24  Occ=0.000000D+00  E= 8.669969D-01
-              MO Center=  1.8D-01, -1.4D+00,  5.5D-02, r^2= 3.1D+00
+ Vector   24  Occ=0.000000D+00  E= 8.616829D-01
+              MO Center=  1.7D-01, -1.4D+00,  2.9D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.148858  6 Cl pz                37     -1.060805  6 Cl pz         
-     9     -0.621562  1 C  pz                29     -0.333997  6 Cl pz         
-    19      0.230108  3 H  s                 21     -0.229872  4 H  s          
-     5      0.205309  1 C  pz                20      0.198263  3 H  s          
-    22     -0.153586  4 H  s          
+    33      1.101562  6 Cl pz                37     -1.016144  6 Cl pz         
+     9     -0.638263  1 C  pz                29     -0.320332  6 Cl pz         
+    31      0.286645  6 Cl px                19      0.263826  3 H  s          
+    35     -0.264360  6 Cl px                20      0.229157  3 H  s          
+     5      0.214359  1 C  pz                 7     -0.203671  1 C  px         
 
- Vector   25  Occ=0.000000D+00  E= 8.693933D-01
-              MO Center=  2.4D-01, -1.5D+00,  5.9D-02, r^2= 2.9D+00
+ Vector   25  Occ=0.000000D+00  E= 8.652268D-01
+              MO Center=  2.3D-01, -1.5D+00,  6.5D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.138427  6 Cl px                35     -1.053879  6 Cl px         
-     7     -0.543888  1 C  px                27     -0.330735  6 Cl px         
-    23     -0.241852  5 H  s                 32      0.242656  6 Cl py         
-    36     -0.221589  6 Cl py                 3      0.178498  1 C  px         
-    24     -0.166035  5 H  s          
+    31      1.097733  6 Cl px                35     -1.016339  6 Cl px         
+     7     -0.524808  1 C  px                27     -0.318901  6 Cl px         
+    33     -0.313684  6 Cl pz                37      0.290062  6 Cl pz         
+    32      0.247196  6 Cl py                23     -0.229441  5 H  s          
+    36     -0.224817  6 Cl py                21      0.189455  4 H  s          
 
- Vector   26  Occ=0.000000D+00  E= 8.746640D-01
-              MO Center=  1.8D-01, -1.1D+00,  4.6D-02, r^2= 3.5D+00
+ Vector   26  Occ=0.000000D+00  E= 8.694960D-01
+              MO Center=  1.8D-01, -1.2D+00,  4.4D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.024375  6 Cl py                36     -0.911145  6 Cl py         
-     4     -0.493539  1 C  py                 8      0.414602  1 C  py         
-     6     -0.321052  1 C  s                 28     -0.300057  6 Cl py         
-    31     -0.240569  6 Cl px                35      0.217799  6 Cl px         
-    23      0.161546  5 H  s                 34      0.157209  6 Cl s          
+    32      1.027833  6 Cl py                36     -0.913474  6 Cl py         
+     4     -0.479323  1 C  py                 8      0.407918  1 C  py         
+     6     -0.319039  1 C  s                 28     -0.301131  6 Cl py         
+    31     -0.259123  6 Cl px                35      0.234991  6 Cl px         
+    34      0.181468  6 Cl s                 30     -0.171182  6 Cl s          
 
- Vector   27  Occ=0.000000D+00  E= 9.458456D-01
-              MO Center= -1.7D-01,  7.6D-01, -1.6D-01, r^2= 3.1D+00
+ Vector   27  Occ=0.000000D+00  E= 9.404753D-01
+              MO Center= -1.6D-01,  7.1D-01, -1.7D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.182545  1 C  pz                 7      0.744734  1 C  px         
-     5     -0.611601  1 C  pz                19     -0.499803  3 H  s          
-    33      0.406650  6 Cl pz                37     -0.404004  6 Cl pz         
-     3     -0.398919  1 C  px                23      0.281378  5 H  s          
-    21      0.240503  4 H  s                 31      0.239377  6 Cl px         
+     9      1.172717  1 C  pz                 7      0.742817  1 C  px         
+     5     -0.600597  1 C  pz                19     -0.496466  3 H  s          
+    33      0.426734  6 Cl pz                37     -0.423383  6 Cl pz         
+     3     -0.395239  1 C  px                23      0.279691  5 H  s          
+    31      0.253719  6 Cl px                35     -0.252052  6 Cl px         
 
- Vector   28  Occ=0.000000D+00  E= 9.574439D-01
-              MO Center= -6.9D-02,  8.9D-01,  7.9D-02, r^2= 2.9D+00
+ Vector   28  Occ=0.000000D+00  E= 9.538882D-01
+              MO Center= -6.6D-02,  8.8D-01,  8.1D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.118628  1 C  px                 9     -0.723241  1 C  pz         
-     3     -0.616174  1 C  px                21     -0.476684  4 H  s          
-    23      0.452032  5 H  s                  5      0.396346  1 C  pz         
-    35     -0.351963  6 Cl px                31      0.349567  6 Cl px         
-    33     -0.234665  6 Cl pz                37      0.235717  6 Cl pz         
+     7      1.120424  1 C  px                 9     -0.729880  1 C  pz         
+     3     -0.611671  1 C  px                21     -0.478484  4 H  s          
+    23      0.452097  5 H  s                  5      0.396182  1 C  pz         
+    35     -0.351435  6 Cl px                31      0.348787  6 Cl px         
+    37      0.237315  6 Cl pz                33     -0.236116  6 Cl pz         
 
 
  center of mass
  --------------
- x =   0.07061385 y =   0.05006540 z =   0.13513170
+ x =   0.06751575 y =   0.04583041 z =   0.12874421
 
  moments of inertia (a.u.)
  ------------------
-         973.864302239338         118.228292988640           0.428014397078
-         118.228292988640          26.935037081852          -6.762778740979
-           0.428014397078          -6.762778740979         987.519954565622
+         980.976734578091         117.910080496242           0.710269151155
+         117.910080496242          26.688915852442          -8.735362171301
+           0.710269151155          -8.735362171301         994.471805781884
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.23   1.99  0.39  1.53  1.04  1.28
-    2 F    9     9.46   1.98  0.44  2.45  1.55  3.04
+    1 C    6     6.24   1.99  0.39  1.53  1.05  1.29
+    2 F    9     9.46   1.98  0.44  2.44  1.55  3.04
     3 H    1     0.76   0.51  0.25
-    4 H    1     0.78   0.48  0.30
-    5 H    1     0.78   0.48  0.30
+    4 H    1     0.78   0.49  0.29
+    5 H    1     0.78   0.49  0.29
     6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.14
 
        Multipole analysis of the density wrt the origin
@@ -33442,19 +25478,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.414311      0.000000      2.118705
-     1   0 1 0      2.205849      0.000000      3.308725
-     1   0 0 1     -0.282681      0.000000      4.321129
+     1   1 0 0     -0.402132      0.000000      2.018360
+     1   0 1 0      2.178217      0.000000      3.163331
+     1   0 0 1     -0.274112      0.000000      4.113003
 
-     2   2 0 0    -20.428267      0.000000     12.805922
-     2   1 1 0      2.756536      0.000000    -56.911516
-     2   1 0 1      0.010300      0.000000      0.147315
-     2   0 2 0    -41.445552      0.000000    469.217987
-     2   0 1 1     -0.026312      0.000000      3.092660
-     2   0 0 2    -20.079797      0.000000      6.649873
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -20.390236      0.000000     12.683431
+     2   1 1 0      2.768701      0.000000    -56.747837
+     2   1 0 1      0.008331      0.000000     -0.037719
+     2   0 2 0    -41.762722      0.000000    472.637876
+     2   0 1 1     -0.081475      0.000000      4.054839
+     2   0 0 2    -20.045155      0.000000      6.554443
 
                               NWChem Gradients Module
                               -----------------------
@@ -33471,42 +25504,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.286605   2.198053  -0.070092    0.005157  -0.037290   0.000414
-   2 F      -0.490183   4.986934   0.283476    0.010301   0.028575   0.024352
-   3 H       0.732696   1.850806   1.569484   -0.015786   0.026607  -0.020035
-   4 H       0.747665   1.671965  -1.753552    0.001412  -0.012150  -0.003019
-   5 H      -2.103249   1.263322  -0.075873   -0.000433  -0.011745  -0.001953
-   6 Cl      0.521934  -3.502829   0.144137   -0.000651   0.006003   0.000241
+   1 C      -0.282899   2.177315  -0.069369    0.009537  -0.049357   0.004507
+   2 F      -0.492320   5.010994   0.284275    0.009081   0.035982   0.024821
+   3 H       0.726864   1.875590   1.565829   -0.019650   0.029157  -0.026501
+   4 H       0.754085   1.664988  -1.747135    0.000665  -0.011172  -0.001349
+   5 H      -2.099046   1.256831  -0.066523    0.001049  -0.010809  -0.001736
+   6 Cl      0.515573  -3.517465   0.130504   -0.000683   0.006199   0.000258
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
+                 |  CPU   |       0.00   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
+                 |  WALL  |       0.00   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     2
- neb: final energy  -595.75227446302119     
+ neb: final energy  -595.75035301472951     
  neb: running bead                     3
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.31700892    2.02365729   -0.16279850     2.000
+     2   -0.32965479    5.09192567    0.58518777     1.720
+     3    0.64170855    1.94579369    1.44394556     1.300
+     4    0.71545436    1.56413615   -1.85364944     1.300
+     5   -2.15503177    1.15896252   -0.17337083     1.300
+     6    0.56678908   -3.31622390    0.25826641     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     17,     0 )       0
+    2 (     23,     0 )       0
+    3 (     12,     0 )       0
+    4 (     14,     0 )       0
+    5 (     14,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      108
+ molecular surface =    108.044 angstrom**2
+ molecular volume  =     66.689 angstrom**3
+ G(cav/disp)       =      1.400 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -33515,31 +25574,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.32357264    2.04893280   -0.16847955     2.000
-     2   -0.32348885    5.06026765    0.58918720     1.720
-     3    0.65059500    1.91400453    1.45290335     1.300
-     4    0.70734172    1.57060007   -1.86825077     1.300
-     5   -2.16568959    1.16545147   -0.18814298     1.300
-     6    0.57707087   -3.29100509    0.28036370     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   172 )     172
-    2 (     24,   384 )     384
-    3 (      8,   119 )     119
-    4 (     10,   144 )     144
-    5 (     14,   136 )     136
-    6 (     28,   501 )     501
- number of -cosmo- surface points =      102
- molecular surface =     90.395 angstrom**2
- molecular volume  =     55.781 angstrom**3
- G(cav/disp)       =      1.312 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -33575,7 +25609,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at      73.7s
+ Forming initial guess at      68.8s
 
 
  Loading old vectors from job with title :
@@ -33583,7 +25617,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at      73.7s
+ Starting SCF solution at      68.8s
 
 
 
@@ -33596,295 +25630,278 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 103 long, buffer is 102
-rtdb_seq_get: "cosmo:qrawe" is 103 long, buffer is 102
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.896D+04 #integrals = 1.692D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.7150990893  3.81D-02  8.84D-03     72.4
-                 2     -595.7152217571  1.20D-03  4.81D-04     72.4
-                 3     -595.7152231542  1.20D-04  6.71D-05     72.5
-                 4     -595.7152228750  1.90D-05  8.82D-06     72.6
-                 5     -595.7152228526  2.00D-06  7.22D-07     72.6
-                 6     -595.7152228897  1.89D-07  7.19D-08     72.7
+                 1     -595.7106790113  3.41D-02  7.52D-03     68.8
+                 2     -595.7107757211  1.21D-03  5.28D-04     69.0
+                 3     -595.7107760110  1.32D-04  7.66D-05     69.2
+                 4     -595.7107760144  2.05D-05  1.10D-05     69.4
+                 5     -595.7107760156  3.35D-06  1.62D-06     69.5
+                 6     -595.7107760174  5.53D-07  2.62D-07     69.7
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7152228897
- (electrostatic) solvation energy =       595.7152228897 (******** kcal/mol)
+                 sol phase energy =      -595.7107760174
+ (electrostatic) solvation energy =       595.7107760174 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.715222889738
-      One-electron energy =  -1001.139196135405
-      Two-electron energy =    318.220353345396
- Nuclear repulsion energy =     80.663407648061
-             COSMO energy =      6.540212252210
+         Total SCF energy =   -595.710776017376
+      One-electron energy =  -1000.452962805576
+      Two-electron energy =    317.855848775182
+ Nuclear repulsion energy =     80.285931348666
+             COSMO energy =      6.600406664352
 
-        Time for solution =      0.4s
+        Time for solution =      0.9s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9748
-    2  -26.0617
-    3  -11.2291
-    4  -10.3638
-    5   -7.8266
-    6   -7.8265
-    7   -7.8265
-    8   -1.4554
-    9   -0.9572
-   10   -0.9282
-   11   -0.6453
-   12   -0.6107
-   13   -0.5421
-   14   -0.5126
-   15   -0.4995
-   16   -0.3648
-   17   -0.3645
-   18   -0.3597
-   19    0.2395
-   20    0.3100
-   21    0.3588
-   22    0.3797
-   23    0.7387
-   24    0.8613
-   25    0.8648
-   26    0.8939
-   27    0.9400
-   28    0.9543
+    1 -103.9788
+    2  -26.0556
+    3  -11.2305
+    4  -10.3677
+    5   -7.8306
+    6   -7.8304
+    7   -7.8304
+    8   -1.4472
+    9   -0.9617
+   10   -0.9328
+   11   -0.6474
+   12   -0.6112
+   13   -0.5345
+   14   -0.5127
+   15   -0.4987
+   16   -0.3685
+   17   -0.3683
+   18   -0.3634
+   19    0.2285
+   20    0.3099
+   21    0.3585
+   22    0.3791
+   23    0.7350
+   24    0.8548
+   25    0.8608
+   26    0.8899
+   27    0.9339
+   28    0.9492
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.455377D+00
+ Vector    8  Occ=2.000000D+00  E=-1.447191D+00
               MO Center= -1.7D-01,  2.6D+00,  2.9D-01, r^2= 4.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.789688  2 F  s                 10     -0.248448  2 F  s          
-    11      0.237291  2 F  s          
+    15      0.791377  2 F  s                 10     -0.248821  2 F  s          
+    11      0.237638  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-9.572168D-01
-              MO Center=  1.0D-01, -4.6D-01,  6.2D-02, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-9.616864D-01
+              MO Center=  8.9D-02, -4.0D-01,  5.4D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.407255  6 Cl s                 34      0.403542  6 Cl s          
-     6      0.386410  1 C  s                 26     -0.339156  6 Cl s          
+     6      0.397406  1 C  s                 30      0.397760  6 Cl s          
+    34      0.393343  6 Cl s                 26     -0.331049  6 Cl s          
+     2      0.151191  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.282486D-01
-              MO Center=  6.8D-02, -2.1D-01,  5.5D-02, r^2= 3.2D+00
+ Vector   10  Occ=2.000000D+00  E=-9.328406D-01
+              MO Center=  7.9D-02, -2.9D-01,  5.7D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.444912  1 C  s                 34     -0.396709  6 Cl s          
-    30     -0.375719  6 Cl s                 26      0.318415  6 Cl s          
-     2      0.164164  1 C  s                 15     -0.163970  2 F  s          
-     1     -0.153649  1 C  s          
+     6      0.434872  1 C  s                 34     -0.406681  6 Cl s          
+    30     -0.385943  6 Cl s                 26      0.326886  6 Cl s          
+     2      0.161821  1 C  s                 15     -0.155096  2 F  s          
+     1     -0.150844  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.453227D-01
-              MO Center= -1.4D-01,  1.4D+00,  6.0D-02, r^2= 1.5D+00
+ Vector   11  Occ=2.000000D+00  E=-6.474174D-01
+              MO Center= -1.4D-01,  1.4D+00,  5.4D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.295327  1 C  pz                 9      0.221256  1 C  pz         
-    19      0.204387  3 H  s                 17     -0.187512  2 F  py         
-    18      0.173220  2 F  pz                 3      0.165079  1 C  px         
-    13     -0.165475  2 F  py                14      0.160835  2 F  pz         
+     5      0.304848  1 C  pz                 9      0.223217  1 C  pz         
+    19      0.214813  3 H  s                 17     -0.173329  2 F  py         
+     3      0.172073  1 C  px                18      0.156276  2 F  pz         
+    13     -0.152773  2 F  py         
 
- Vector   12  Occ=2.000000D+00  E=-6.107256D-01
-              MO Center= -2.2D-01,  1.5D+00, -8.5D-02, r^2= 1.6D+00
+ Vector   12  Occ=2.000000D+00  E=-6.112025D-01
+              MO Center= -2.3D-01,  1.4D+00, -1.2D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.278494  1 C  px                16      0.268419  2 F  px         
-     7      0.258663  1 C  px                12      0.245717  2 F  px         
-    21      0.176784  4 H  s                 23     -0.174712  5 H  s          
-     5     -0.164794  1 C  pz                18     -0.158240  2 F  pz         
-     9     -0.153275  1 C  pz         
+     3      0.291567  1 C  px                 7      0.260933  1 C  px         
+    16      0.239003  2 F  px                12      0.219290  2 F  px         
+    21      0.188157  4 H  s                 23     -0.185353  5 H  s          
+     5     -0.174297  1 C  pz                 9     -0.155847  1 C  pz         
 
- Vector   13  Occ=2.000000D+00  E=-5.421120D-01
-              MO Center= -1.6D-01,  2.3D+00,  2.4D-01, r^2= 1.3D+00
+ Vector   13  Occ=2.000000D+00  E=-5.344996D-01
+              MO Center= -1.6D-01,  2.3D+00,  2.4D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.396350  2 F  pz                14      0.340175  2 F  pz         
-    17      0.307986  2 F  py                13      0.257373  2 F  py         
-     4     -0.192933  1 C  py                16      0.181606  2 F  px         
-     8     -0.177337  1 C  py                12      0.156853  2 F  px         
+    18      0.415412  2 F  pz                14      0.356198  2 F  pz         
+    17      0.284120  2 F  py                13      0.237688  2 F  py         
+    16      0.198546  2 F  px                 4     -0.181003  1 C  py         
+     8     -0.175360  1 C  py                12      0.171123  2 F  px         
 
- Vector   14  Occ=2.000000D+00  E=-5.125888D-01
-              MO Center= -2.1D-01,  2.1D+00,  9.4D-02, r^2= 1.5D+00
+ Vector   14  Occ=2.000000D+00  E=-5.127166D-01
+              MO Center= -2.1D-01,  2.2D+00,  1.3D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.453341  2 F  px                12      0.387520  2 F  px         
-    18     -0.256425  2 F  pz                14     -0.219122  2 F  pz         
-     3     -0.203292  1 C  px                24      0.177385  5 H  s          
-    22     -0.176498  4 H  s                 23      0.154980  5 H  s          
-    21     -0.153329  4 H  s          
+    16      0.469630  2 F  px                12      0.402089  2 F  px         
+    18     -0.267753  2 F  pz                14     -0.229189  2 F  pz         
+     3     -0.185445  1 C  px                22     -0.164763  4 H  s          
+    24      0.165378  5 H  s          
 
- Vector   15  Occ=2.000000D+00  E=-4.994996D-01
-              MO Center= -1.0D-01,  2.0D+00,  2.7D-01, r^2= 1.5D+00
+ Vector   15  Occ=2.000000D+00  E=-4.987303D-01
+              MO Center= -1.1D-01,  2.1D+00,  2.7D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.364516  2 F  py                13      0.303615  2 F  py         
-    18     -0.296353  2 F  pz                14     -0.254584  2 F  pz         
-    16     -0.220238  2 F  px                 5      0.206453  1 C  pz         
-    19      0.189872  3 H  s                 12     -0.187917  2 F  px         
+    17      0.390880  2 F  py                13      0.326189  2 F  py         
+    18     -0.279001  2 F  pz                14     -0.239920  2 F  pz         
+    16     -0.214089  2 F  px                 5      0.193985  1 C  pz         
+    12     -0.182716  2 F  px                19      0.179745  3 H  s          
 
- Vector   16  Occ=2.000000D+00  E=-3.648455D-01
-              MO Center=  3.0D-01, -1.7D+00,  1.5D-01, r^2= 1.3D+00
+ Vector   16  Occ=2.000000D+00  E=-3.685500D-01
+              MO Center=  3.0D-01, -1.7D+00,  1.4D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.565177  6 Cl pz                33      0.536097  6 Cl pz         
-    29     -0.256494  6 Cl pz         
+    37      0.580264  6 Cl pz                33      0.551000  6 Cl pz         
+    29     -0.263561  6 Cl pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.645284D-01
-              MO Center=  3.0D-01, -1.7D+00,  1.5D-01, r^2= 1.3D+00
+ Vector   17  Occ=2.000000D+00  E=-3.683470D-01
+              MO Center=  3.0D-01, -1.7D+00,  1.4D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.563246  6 Cl px                31      0.534749  6 Cl px         
-    27     -0.255788  6 Cl px         
+    35      0.578575  6 Cl px                31      0.549689  6 Cl px         
+    27     -0.262898  6 Cl px         
 
- Vector   18  Occ=2.000000D+00  E=-3.596898D-01
-              MO Center=  2.9D-01, -1.6D+00,  1.5D-01, r^2= 1.8D+00
+ Vector   18  Occ=2.000000D+00  E=-3.634478D-01
+              MO Center=  2.9D-01, -1.6D+00,  1.4D-01, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.574339  6 Cl py                32      0.547144  6 Cl py         
-    28     -0.261310  6 Cl py         
+    36      0.574255  6 Cl py                32      0.546749  6 Cl py         
+    28     -0.261158  6 Cl py         
 
- Vector   19  Occ=0.000000D+00  E= 2.395070D-01
-              MO Center= -1.9D-01,  1.4D+00, -4.9D-02, r^2= 1.7D+00
+ Vector   19  Occ=0.000000D+00  E= 2.285088D-01
+              MO Center= -1.9D-01,  1.4D+00, -4.8D-02, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.719463  1 C  py                20      0.435299  3 H  s          
-    17      0.428027  2 F  py                15     -0.390280  2 F  s          
-     4      0.378059  1 C  py                 9     -0.269144  1 C  pz         
-    13      0.258591  2 F  py                 7     -0.250095  1 C  px         
-    18      0.155121  2 F  pz         
+     8      0.709918  1 C  py                17      0.426501  2 F  py         
+     4      0.385284  1 C  py                15     -0.372100  2 F  s          
+    20      0.367496  3 H  s                 13      0.260872  2 F  py         
+     9     -0.241476  1 C  pz                 7     -0.232988  1 C  px         
 
- Vector   20  Occ=0.000000D+00  E= 3.099602D-01
-              MO Center= -2.5D-01,  7.3D-01, -3.4D-01, r^2= 3.1D+00
+ Vector   20  Occ=0.000000D+00  E= 3.098514D-01
+              MO Center= -2.6D-01,  7.3D-01, -3.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.231844  1 C  s                 22     -1.256249  4 H  s          
-    24     -1.235282  5 H  s                 20     -0.809903  3 H  s          
-     8     -0.486838  1 C  py                 9     -0.212872  1 C  pz         
-     1     -0.159926  1 C  s          
+     6      2.251374  1 C  s                 22     -1.262486  4 H  s          
+    24     -1.249564  5 H  s                 20     -0.804648  3 H  s          
+     8     -0.472028  1 C  py                 9     -0.215044  1 C  pz         
+     1     -0.159222  1 C  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.588372D-01
-              MO Center= -3.8D-01,  7.4D-01, -5.0D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.585144D-01
+              MO Center= -3.7D-01,  7.3D-01, -5.1D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.487462  5 H  s                 22      1.470655  4 H  s          
-     7     -1.177790  1 C  px                 9      0.690515  1 C  pz         
-     3     -0.272928  1 C  px                 8     -0.162515  1 C  py         
-     5      0.159995  1 C  pz         
+    24     -1.502075  5 H  s                 22      1.492396  4 H  s          
+     7     -1.188776  1 C  px                 9      0.700615  1 C  pz         
+     3     -0.271115  1 C  px                 8     -0.163597  1 C  py         
+     5      0.159820  1 C  pz         
 
- Vector   22  Occ=0.000000D+00  E= 3.796939D-01
-              MO Center=  2.6D-01,  9.7D-01,  6.2D-01, r^2= 2.4D+00
+ Vector   22  Occ=0.000000D+00  E= 3.791332D-01
+              MO Center=  2.6D-01,  9.8D-01,  6.3D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.160816  3 H  s                  9     -1.312437  1 C  pz         
-     7     -0.726978  1 C  px                 6     -0.705677  1 C  s          
-    24     -0.677743  5 H  s                 22     -0.662335  4 H  s          
-     8     -0.360690  1 C  py                 5     -0.231834  1 C  pz         
-    17     -0.170580  2 F  py                15      0.168032  2 F  s          
+    20      2.230135  3 H  s                  9     -1.333669  1 C  pz         
+     7     -0.744430  1 C  px                 6     -0.737014  1 C  s          
+    24     -0.684321  5 H  s                 22     -0.663088  4 H  s          
+     8     -0.353868  1 C  py                 5     -0.228408  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.386857D-01
-              MO Center=  3.0D-01, -1.7D+00,  1.4D-01, r^2= 2.5D+00
+ Vector   23  Occ=0.000000D+00  E= 7.349585D-01
+              MO Center=  2.9D-01, -1.7D+00,  1.3D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.747856  6 Cl s                 34     -1.600770  6 Cl s          
-    26     -0.419778  6 Cl s                  6     -0.350983  1 C  s          
-     4     -0.242912  1 C  py                32     -0.187357  6 Cl py         
-    36      0.187238  6 Cl py                 8      0.177721  1 C  py         
-    20      0.156241  3 H  s          
+    30      1.750014  6 Cl s                 34     -1.602579  6 Cl s          
+    26     -0.420325  6 Cl s                  6     -0.359636  1 C  s          
+     4     -0.242252  1 C  py                36      0.176942  6 Cl py         
+    32     -0.174642  6 Cl py                 8      0.172332  1 C  py         
+    20      0.153250  3 H  s          
 
- Vector   24  Occ=0.000000D+00  E= 8.613341D-01
-              MO Center=  1.4D-01, -1.1D+00,  5.2D-02, r^2= 3.3D+00
+ Vector   24  Occ=0.000000D+00  E= 8.548186D-01
+              MO Center=  1.2D-01, -1.0D+00,  1.6D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.074193  6 Cl pz                37     -0.985030  6 Cl pz         
-     9     -0.790988  1 C  pz                29     -0.312828  6 Cl pz         
-    20      0.300902  3 H  s                 19      0.290982  3 H  s          
-     5      0.280041  1 C  pz                21     -0.230212  4 H  s          
-     7     -0.211414  1 C  px                22     -0.173075  4 H  s          
+    33      1.007045  6 Cl pz                37     -0.920637  6 Cl pz         
+     9     -0.819038  1 C  pz                20      0.328287  3 H  s          
+     7     -0.323742  1 C  px                19      0.322169  3 H  s          
+    31      0.308250  6 Cl px                 5      0.293183  1 C  pz         
+    29     -0.293502  6 Cl pz                35     -0.282261  6 Cl px         
 
- Vector   25  Occ=0.000000D+00  E= 8.648271D-01
+ Vector   25  Occ=0.000000D+00  E= 8.607509D-01
               MO Center=  2.5D-01, -1.2D+00,  1.1D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.093615  6 Cl px                35     -1.006263  6 Cl px         
-     7     -0.623827  1 C  px                27     -0.318182  6 Cl px         
-    23     -0.279205  5 H  s                  3      0.231501  1 C  px         
-    33     -0.216991  6 Cl pz                32      0.200790  6 Cl py         
-    37      0.199398  6 Cl pz                21      0.185853  4 H  s          
+    31      1.051214  6 Cl px                35     -0.966856  6 Cl px         
+     7     -0.605691  1 C  px                33     -0.378506  6 Cl pz         
+    37      0.348027  6 Cl pz                27     -0.305873  6 Cl px         
+    23     -0.270094  5 H  s                  3      0.223199  1 C  px         
+    21      0.220135  4 H  s                 24     -0.181842  5 H  s          
 
- Vector   26  Occ=0.000000D+00  E= 8.939277D-01
-              MO Center=  2.1D-01, -1.2D+00,  1.0D-01, r^2= 2.9D+00
+ Vector   26  Occ=0.000000D+00  E= 8.899004D-01
+              MO Center=  2.1D-01, -1.2D+00,  9.9D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.062331  6 Cl py                36     -0.951548  6 Cl py         
-     4     -0.402769  1 C  py                 6     -0.312154  1 C  s          
-    28     -0.310126  6 Cl py                 8      0.295527  1 C  py         
-    31     -0.252686  6 Cl px                35      0.230290  6 Cl px         
-    19      0.165804  3 H  s                 33     -0.164844  6 Cl pz         
+    32      1.063029  6 Cl py                36     -0.953434  6 Cl py         
+     4     -0.388907  1 C  py                 6     -0.324689  1 C  s          
+    28     -0.310263  6 Cl py                 8      0.278805  1 C  py         
+    31     -0.263583  6 Cl px                35      0.240985  6 Cl px         
+    33     -0.189096  6 Cl pz                37      0.174912  6 Cl pz         
 
- Vector   27  Occ=0.000000D+00  E= 9.399683D-01
-              MO Center= -1.4D-01,  4.4D-01, -1.9D-01, r^2= 3.5D+00
+ Vector   27  Occ=0.000000D+00  E= 9.339302D-01
+              MO Center= -1.2D-01,  3.4D-01, -1.8D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.163335  1 C  pz                 7      0.731782  1 C  px         
-     5     -0.583682  1 C  pz                33      0.489205  6 Cl pz         
-    37     -0.490013  6 Cl pz                19     -0.436801  3 H  s          
-     3     -0.386697  1 C  px                23      0.283123  5 H  s          
-    31      0.275938  6 Cl px                35     -0.276583  6 Cl px         
+     9      1.141850  1 C  pz                 7      0.725224  1 C  px         
+     5     -0.565057  1 C  pz                33      0.520590  6 Cl pz         
+    37     -0.519993  6 Cl pz                19     -0.429314  3 H  s          
+     3     -0.378419  1 C  px                31      0.297867  6 Cl px         
+    35     -0.297944  6 Cl px                23      0.278546  5 H  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.542745D-01
-              MO Center= -6.6D-02,  7.0D-01,  4.3D-02, r^2= 3.2D+00
+ Vector   28  Occ=0.000000D+00  E= 9.491894D-01
+              MO Center= -6.1D-02,  6.7D-01,  4.8D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.064473  1 C  px                 9     -0.697049  1 C  pz         
-     3     -0.598906  1 C  px                21     -0.463187  4 H  s          
-    23      0.435740  5 H  s                 35     -0.432749  6 Cl px         
-    31      0.423364  6 Cl px                 5      0.388620  1 C  pz         
-    37      0.288256  6 Cl pz                33     -0.283132  6 Cl pz         
+     7      1.066650  1 C  px                 9     -0.703520  1 C  pz         
+     3     -0.592236  1 C  px                21     -0.462654  4 H  s          
+    35     -0.437579  6 Cl px                23      0.433237  5 H  s          
+    31      0.428615  6 Cl px                 5      0.387051  1 C  pz         
+    37      0.294746  6 Cl pz                33     -0.289875  6 Cl pz         
 
 
  center of mass
  --------------
- x =   0.13533397 y =   0.14970073 z =   0.26623351
+ x =   0.12971062 y =   0.14151494 z =   0.25521824
 
  moments of inertia (a.u.)
  ------------------
-         932.070155870901         107.032690069354          -0.236473198027
-         107.032690069354          29.758799379054         -17.109993514893
-          -0.236473198027         -17.109993514893         940.878645466527
+         942.802153659161         106.713242733947           0.236944587760
+         106.713242733947          29.212014117500         -19.922331141565
+           0.236944587760         -19.922331141565         951.499960368973
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.29   1.99  0.40  1.50  1.07  1.34
+    1 C    6     6.30   1.99  0.40  1.50  1.07  1.34
     2 F    9     9.48   1.98  0.44  2.43  1.55  3.07
-    3 H    1     0.73   0.52  0.21
-    4 H    1     0.76   0.48  0.29
+    3 H    1     0.73   0.53  0.20
+    4 H    1     0.76   0.48  0.28
     5 H    1     0.76   0.48  0.28
     6 Cl  17    17.97   2.00  1.96  5.91  1.04  2.94  1.00  3.13
 
@@ -33895,19 +25912,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.546923      0.000000      4.149616
-     1   0 1 0      1.710603      0.000000      6.538975
-     1   0 0 1     -0.623390      0.000000      8.454500
+     1   1 0 0     -0.530008      0.000000      3.968599
+     1   0 1 0      1.671044      0.000000      6.262361
+     1   0 0 1     -0.605863      0.000000      8.097353
 
-     2   2 0 0    -20.299081      0.000000     12.845002
-     2   1 1 0      2.624643      0.000000    -51.163580
-     2   1 0 1     -0.035513      0.000000      1.393377
-     2   0 2 0    -41.660893      0.000000    447.256153
-     2   0 1 1     -0.371658      0.000000      8.703570
-     2   0 0 2    -20.094830      0.000000     10.267538
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -20.248275      0.000000     12.610093
+     2   1 1 0      2.639524      0.000000    -51.039396
+     2   1 0 1     -0.030752      0.000000      1.035976
+     2   0 2 0    -42.150399      0.000000    452.451122
+     2   0 1 1     -0.460320      0.000000      9.990256
+     2   0 0 2    -20.053176      0.000000      9.926001
 
                               NWChem Gradients Module
                               -----------------------
@@ -33924,42 +25938,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.323573   2.048933  -0.168480    0.014449  -0.059459   0.010081
-   2 F      -0.323489   5.060268   0.589187    0.018768   0.046047   0.043569
-   3 H       0.650595   1.914005   1.452903   -0.032342   0.042909  -0.045062
-   4 H       0.707342   1.570600  -1.868251   -0.000109  -0.020074  -0.004560
-   5 H      -2.165690   1.165451  -0.188143    0.000344  -0.019203  -0.004361
-   6 Cl      0.577071  -3.291005   0.280364   -0.001110   0.009780   0.000334
+   1 C      -0.317009   2.023657  -0.162799    0.020981  -0.065811   0.020479
+   2 F      -0.329655   5.091926   0.585188    0.017288   0.049162   0.042572
+   3 H       0.641709   1.945794   1.443946   -0.039869   0.041923  -0.058324
+   4 H       0.715454   1.564136  -1.853649   -0.000659  -0.017940  -0.001362
+   5 H      -2.155032   1.158963  -0.173371    0.003288  -0.017034  -0.003849
+   6 Cl      0.566789  -3.316224   0.258266   -0.001030   0.009701   0.000483
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     3
- neb: final energy  -595.71522288973847     
+ neb: final energy  -595.71077601737568     
  neb: running bead                     4
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.34462307    1.83791892   -0.25321500     2.000
+     2   -0.17416082    5.19272406    0.87917215     1.720
+     3    0.55484062    2.03628651    1.32339616     1.300
+     4    0.68130086    1.46691116   -1.95372761     1.300
+     5   -2.20797874    1.06430130   -0.27211925     1.300
+     6    0.61287766   -3.12989052    0.37407450     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     24,     0 )       0
+    3 (     10,     0 )       0
+    4 (     14,     0 )       0
+    5 (     14,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      108
+ molecular surface =    107.340 angstrom**2
+ molecular volume  =     66.234 angstrom**3
+ G(cav/disp)       =      1.397 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -33968,31 +26008,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.34894529    1.84225332   -0.26104734     2.000
-     2   -0.17102393    5.17158003    0.88025269     1.720
-     3    0.56729498    2.01779013    1.34243223     1.300
-     4    0.67692086    1.47475774   -1.97086485     1.300
-     5   -2.22292256    1.07161275   -0.28440634     1.300
-     6    0.62093246   -3.10974253    0.39121456     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   177 )     177
-    2 (     24,   406 )     406
-    3 (      8,    93 )      93
-    4 (     11,   146 )     146
-    5 (     14,   140 )     140
-    6 (     28,   487 )     487
- number of -cosmo- surface points =      103
- molecular surface =     90.247 angstrom**2
- molecular volume  =     55.699 angstrom**3
- G(cav/disp)       =      1.311 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -34028,7 +26043,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at      74.6s
+ Forming initial guess at      69.9s
 
 
  Loading old vectors from job with title :
@@ -34036,7 +26051,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at      74.6s
+ Starting SCF solution at      69.9s
 
 
 
@@ -34050,285 +26065,272 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.917D+04 #integrals = 1.729D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6654317526  2.24D-02  6.11D-03     73.3
-                 2     -595.6654796759  4.40D-04  2.54D-04     73.4
-                 3     -595.6654800182  7.13D-05  3.47D-05     73.4
-                 4     -595.6654800656  1.08D-05  4.46D-06     73.5
-                 5     -595.6654799462  1.81D-06  9.56D-07     73.6
-                 6     -595.6654800658  6.30D-07  3.10D-07     73.6
+                 1     -595.6622744192  2.29D-02  6.29D-03     69.9
+                 2     -595.6623217757  5.32D-04  3.03D-04     70.1
+                 3     -595.6623218520  8.74D-05  4.51D-05     70.3
+                 4     -595.6623218521  1.60D-05  8.00D-06     70.5
+                 5     -595.6623218533  2.93D-06  1.45D-06     70.7
+                 6     -595.6623218491  5.64D-07  2.66D-07     70.8
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6654800658
- (electrostatic) solvation energy =       595.6654800658 (******** kcal/mol)
+                 sol phase energy =      -595.6623218491
+ (electrostatic) solvation energy =       595.6623218491 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.665480065794
-      One-electron energy =  -1000.443621033054
-      Two-electron energy =    318.052612501391
- Nuclear repulsion energy =     80.213427919255
-             COSMO energy =      6.512100546614
+         Total SCF energy =   -595.662321849082
+      One-electron energy =  -1000.145531847249
+      Two-electron energy =    317.866607319048
+ Nuclear repulsion energy =     80.049097020728
+             COSMO energy =      6.567505658391
 
-        Time for solution =      0.5s
+        Time for solution =      1.0s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9818
-    2  -25.9990
-    3  -11.2422
-    4  -10.3708
-    5   -7.8338
-    6   -7.8334
-    7   -7.8334
-    8   -1.3900
-    9   -0.9715
-   10   -0.9310
-   11   -0.6499
-   12   -0.6069
-   13   -0.4845
-   14   -0.4844
-   15   -0.4573
-   16   -0.3702
-   17   -0.3697
-   18   -0.3595
-   19    0.1663
-   20    0.3064
-   21    0.3534
-   22    0.3846
-   23    0.7401
-   24    0.8486
-   25    0.8548
-   26    0.9160
-   27    0.9381
-   28    0.9446
+    1 -103.9852
+    2  -25.9974
+    3  -11.2419
+    4  -10.3742
+    5   -7.8372
+    6   -7.8368
+    7   -7.8368
+    8   -1.3883
+    9   -0.9754
+   10   -0.9354
+   11   -0.6548
+   12   -0.6095
+   13   -0.4837
+   14   -0.4834
+   15   -0.4569
+   16   -0.3734
+   17   -0.3731
+   18   -0.3629
+   19    0.1618
+   20    0.3075
+   21    0.3536
+   22    0.3880
+   23    0.7371
+   24    0.8429
+   25    0.8517
+   26    0.9119
+   27    0.9329
+   28    0.9404
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.390002D+00
-              MO Center= -9.0D-02,  2.7D+00,  4.5D-01, r^2= 4.1D-01
+ Vector    8  Occ=2.000000D+00  E=-1.388269D+00
+              MO Center= -9.2D-02,  2.7D+00,  4.5D-01, r^2= 4.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.802869  2 F  s                 10     -0.250654  2 F  s          
-    11      0.237514  2 F  s          
+    15      0.803340  2 F  s                 10     -0.250709  2 F  s          
+    11      0.237468  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-9.714802D-01
-              MO Center=  7.6D-02, -3.0D-01,  4.8D-02, r^2= 2.6D+00
+ Vector    9  Occ=2.000000D+00  E=-9.754139D-01
+              MO Center=  6.7D-02, -2.6D-01,  4.3D-02, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.412672  1 C  s                 30      0.386679  6 Cl s          
-    34      0.372167  6 Cl s                 26     -0.319570  6 Cl s          
-     2      0.161833  1 C  s          
+     6      0.420453  1 C  s                 30      0.378253  6 Cl s          
+    34      0.363547  6 Cl s                 26     -0.312482  6 Cl s          
+     2      0.166164  1 C  s                  1     -0.150948  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.310207D-01
-              MO Center=  9.8D-02, -3.8D-01,  6.7D-02, r^2= 2.9D+00
+ Vector   10  Occ=2.000000D+00  E=-9.353678D-01
+              MO Center=  1.1D-01, -4.4D-01,  7.4D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.425312  1 C  s                 34     -0.425269  6 Cl s          
-    30     -0.398569  6 Cl s                 26      0.338489  6 Cl s          
-     2      0.164731  1 C  s          
+    34     -0.432581  6 Cl s                  6      0.415477  1 C  s          
+    30     -0.406634  6 Cl s                 26      0.345054  6 Cl s          
+     2      0.162107  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.499341D-01
-              MO Center= -1.2D-01,  1.1D+00,  1.9D-02, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-6.547600D-01
+              MO Center= -1.3D-01,  1.1D+00,  1.0D-02, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.335159  1 C  pz                19      0.241912  3 H  s          
-     9      0.236178  1 C  pz                 3      0.186573  1 C  px         
-    17     -0.158595  2 F  py         
+     5      0.337624  1 C  pz                19      0.244748  3 H  s          
+     9      0.234551  1 C  pz                 3      0.189993  1 C  px         
+    17     -0.150720  2 F  py         
 
- Vector   12  Occ=2.000000D+00  E=-6.068704D-01
-              MO Center= -2.6D-01,  9.4D-01, -2.9D-01, r^2= 1.3D+00
+ Vector   12  Occ=2.000000D+00  E=-6.094893D-01
+              MO Center= -2.6D-01,  9.3D-01, -2.9D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.336174  1 C  px                 7      0.265276  1 C  px         
-    21      0.222122  4 H  s                 23     -0.219803  5 H  s          
-     5     -0.198505  1 C  pz                22      0.159556  4 H  s          
-    24     -0.157411  5 H  s                  9     -0.156619  1 C  pz         
+     3      0.337333  1 C  px                 7      0.263506  1 C  px         
+    21      0.224283  4 H  s                 23     -0.220698  5 H  s          
+     5     -0.201753  1 C  pz                22      0.159783  4 H  s          
+     9     -0.157812  1 C  pz                24     -0.157192  5 H  s          
 
- Vector   13  Occ=2.000000D+00  E=-4.844535D-01
-              MO Center= -1.1D-01,  2.6D+00,  4.2D-01, r^2= 8.6D-01
+ Vector   13  Occ=2.000000D+00  E=-4.836591D-01
+              MO Center= -1.1D-01,  2.6D+00,  4.2D-01, r^2= 7.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.562145  2 F  px                12      0.476561  2 F  px         
-    18      0.196447  2 F  pz                14      0.166852  2 F  pz         
+    16      0.567694  2 F  px                12      0.480812  2 F  px         
+    18     -0.207723  2 F  pz                14     -0.175807  2 F  pz         
 
- Vector   14  Occ=2.000000D+00  E=-4.844069D-01
-              MO Center= -8.4D-02,  2.6D+00,  4.0D-01, r^2= 8.3D-01
+ Vector   14  Occ=2.000000D+00  E=-4.833937D-01
+              MO Center= -8.8D-02,  2.6D+00,  4.2D-01, r^2= 8.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.558527  2 F  pz                14      0.473554  2 F  pz         
-    16     -0.208884  2 F  px                12     -0.176760  2 F  px         
+    18      0.556048  2 F  pz                14      0.471406  2 F  pz         
+    16      0.202400  2 F  px                12      0.171741  2 F  px         
+     6     -0.161657  1 C  s          
 
- Vector   15  Occ=2.000000D+00  E=-4.572766D-01
-              MO Center= -5.1D-02,  1.9D+00,  3.3D-01, r^2= 2.6D+00
+ Vector   15  Occ=2.000000D+00  E=-4.569256D-01
+              MO Center= -5.3D-02,  1.9D+00,  3.3D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.495163  2 F  py                13      0.411881  2 F  py         
-     8     -0.197253  1 C  py                32      0.160176  6 Cl py         
+    17      0.496283  2 F  py                13      0.412987  2 F  py         
+     8     -0.200636  1 C  py                32      0.164191  6 Cl py         
 
- Vector   16  Occ=2.000000D+00  E=-3.701526D-01
-              MO Center=  3.3D-01, -1.6D+00,  2.1D-01, r^2= 1.3D+00
+ Vector   16  Occ=2.000000D+00  E=-3.734061D-01
+              MO Center=  3.2D-01, -1.6D+00,  2.0D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.539264  6 Cl pz                33      0.515691  6 Cl pz         
-    29     -0.246288  6 Cl pz                35      0.211041  6 Cl px         
-    31      0.201657  6 Cl px         
+    37      0.578501  6 Cl pz                33      0.553671  6 Cl pz         
+    29     -0.264376  6 Cl pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.696927D-01
-              MO Center=  3.3D-01, -1.6D+00,  2.0D-01, r^2= 1.3D+00
+ Vector   17  Occ=2.000000D+00  E=-3.731328D-01
+              MO Center=  3.2D-01, -1.6D+00,  2.0D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.535239  6 Cl px                31      0.512592  6 Cl px         
-    27     -0.244707  6 Cl px                37     -0.211838  6 Cl pz         
-    33     -0.202862  6 Cl pz         
+    35      0.574432  6 Cl px                31      0.550143  6 Cl px         
+    27     -0.262639  6 Cl px         
 
- Vector   18  Occ=2.000000D+00  E=-3.595137D-01
-              MO Center=  2.8D-01, -1.1D+00,  2.4D-01, r^2= 3.1D+00
+ Vector   18  Occ=2.000000D+00  E=-3.628692D-01
+              MO Center=  2.8D-01, -1.1D+00,  2.3D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.556260  6 Cl py                32      0.521394  6 Cl py         
-    28     -0.249406  6 Cl py                17     -0.207892  2 F  py         
-    13     -0.165209  2 F  py         
+    36      0.554797  6 Cl py                32      0.520055  6 Cl py         
+    28     -0.248781  6 Cl py                17     -0.211006  2 F  py         
+    13     -0.168030  2 F  py         
 
- Vector   19  Occ=0.000000D+00  E= 1.663151D-01
-              MO Center= -1.9D-01,  1.3D+00, -7.1D-02, r^2= 1.8D+00
+ Vector   19  Occ=0.000000D+00  E= 1.618059D-01
+              MO Center= -1.9D-01,  1.3D+00, -6.8D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.652345  1 C  py                 4      0.415795  1 C  py         
-    17      0.345280  2 F  py                15     -0.246251  2 F  s          
-    13      0.226635  2 F  py                 6      0.182154  1 C  s          
-     7     -0.177593  1 C  px                18      0.172596  2 F  pz         
-    36      0.162739  6 Cl py                 9     -0.157804  1 C  pz         
+     8      0.649209  1 C  py                 4      0.416182  1 C  py         
+    17      0.342579  2 F  py                15     -0.240036  2 F  s          
+    13      0.225747  2 F  py                 6      0.177935  1 C  s          
+     7     -0.177528  1 C  px                18      0.170186  2 F  pz         
+    36      0.162153  6 Cl py                 9     -0.158639  1 C  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.063919D-01
-              MO Center= -3.2D-01,  6.8D-01, -4.7D-01, r^2= 3.0D+00
+ Vector   20  Occ=0.000000D+00  E= 3.074963D-01
+              MO Center= -3.3D-01,  6.7D-01, -4.8D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.189288  1 C  s                 22     -1.297491  4 H  s          
-    24     -1.273186  5 H  s                 20     -0.644717  3 H  s          
-     8     -0.418787  1 C  py                 9     -0.304264  1 C  pz         
-     1     -0.154393  1 C  s          
+     6      2.200436  1 C  s                 22     -1.311419  4 H  s          
+    24     -1.293559  5 H  s                 20     -0.619027  3 H  s          
+     8     -0.423875  1 C  py                 9     -0.322021  1 C  pz         
+     1     -0.153232  1 C  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.534174D-01
-              MO Center= -4.1D-01,  6.8D-01, -5.7D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.536091D-01
+              MO Center= -4.0D-01,  6.7D-01, -5.7D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.504638  4 H  s                 24     -1.511495  5 H  s          
-     7     -1.193990  1 C  px                 9      0.713721  1 C  pz         
-     3     -0.267464  1 C  px                 8     -0.163344  1 C  py         
-     5      0.158773  1 C  pz         
+    22      1.515406  4 H  s                 24     -1.521850  5 H  s          
+     7     -1.200269  1 C  px                 9      0.716002  1 C  pz         
+     3     -0.266926  1 C  px                 8     -0.164469  1 C  py         
+     5      0.158533  1 C  pz         
 
- Vector   22  Occ=0.000000D+00  E= 3.845916D-01
-              MO Center=  2.7D-01,  1.0D+00,  6.7D-01, r^2= 2.3D+00
+ Vector   22  Occ=0.000000D+00  E= 3.880133D-01
+              MO Center=  2.8D-01,  1.0D+00,  6.9D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.375357  3 H  s                  9     -1.362987  1 C  pz         
-     6     -0.862790  1 C  s                  7     -0.771700  1 C  px         
-    24     -0.646437  5 H  s                 22     -0.600754  4 H  s          
-     8     -0.349657  1 C  py                 5     -0.212111  1 C  pz         
+    20      2.453915  3 H  s                  9     -1.379209  1 C  pz         
+     6     -0.946250  1 C  s                  7     -0.780745  1 C  px         
+    24     -0.632664  5 H  s                 22     -0.586662  4 H  s          
+     8     -0.360426  1 C  py                 5     -0.207867  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.400743D-01
-              MO Center=  3.5D-01, -1.7D+00,  2.3D-01, r^2= 2.3D+00
+ Vector   23  Occ=0.000000D+00  E= 7.371164D-01
+              MO Center=  3.5D-01, -1.7D+00,  2.2D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.751983  6 Cl s                 34     -1.605317  6 Cl s          
-    26     -0.420095  6 Cl s                  6     -0.322164  1 C  s          
-    32     -0.248505  6 Cl py                36      0.241821  6 Cl py         
-     4     -0.188686  1 C  py         
+    30      1.754051  6 Cl s                 34     -1.607750  6 Cl s          
+    26     -0.420475  6 Cl s                  6     -0.337935  1 C  s          
+    32     -0.239995  6 Cl py                36      0.234245  6 Cl py         
+     4     -0.188587  1 C  py         
 
- Vector   24  Occ=0.000000D+00  E= 8.485616D-01
-              MO Center=  1.0D-01, -8.6D-01,  2.4D-02, r^2= 3.3D+00
+ Vector   24  Occ=0.000000D+00  E= 8.428726D-01
+              MO Center=  8.6D-02, -8.0D-01,  2.1D-03, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.958941  6 Cl pz                 9      0.889757  1 C  pz         
-    37      0.865438  6 Cl pz                 7      0.345920  1 C  px         
-    20     -0.345889  3 H  s                 19     -0.339569  3 H  s          
-     5     -0.334987  1 C  pz                31     -0.297511  6 Cl px         
-    29      0.280212  6 Cl pz                35      0.269370  6 Cl px         
+     9      0.918749  1 C  pz                33     -0.923289  6 Cl pz         
+    37      0.830735  6 Cl pz                 7      0.392282  1 C  px         
+    20     -0.369328  3 H  s                 19     -0.357163  3 H  s          
+     5     -0.343122  1 C  pz                31     -0.323837  6 Cl px         
+    35      0.292031  6 Cl px                29      0.269994  6 Cl pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.547544D-01
-              MO Center=  2.5D-01, -9.9D-01,  1.5D-01, r^2= 3.2D+00
+ Vector   25  Occ=0.000000D+00  E= 8.516807D-01
+              MO Center=  2.4D-01, -1.0D+00,  1.4D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.001575  6 Cl px                35     -0.910212  6 Cl px         
-     7     -0.686852  1 C  px                33     -0.371464  6 Cl pz         
-    37      0.337716  6 Cl pz                23     -0.299193  5 H  s          
-    27     -0.292139  6 Cl px                 3      0.283872  1 C  px         
-    21      0.249437  4 H  s                  9      0.193912  1 C  pz         
+    31      0.987293  6 Cl px                35     -0.897727  6 Cl px         
+     7     -0.682447  1 C  px                33     -0.411596  6 Cl pz         
+    37      0.374578  6 Cl pz                23     -0.295507  5 H  s          
+    27     -0.287939  6 Cl px                 3      0.277726  1 C  px         
+    21      0.257490  4 H  s                  9      0.225371  1 C  pz         
 
- Vector   26  Occ=0.000000D+00  E= 9.160495D-01
-              MO Center=  2.4D-01, -1.1D+00,  1.5D-01, r^2= 2.7D+00
+ Vector   26  Occ=0.000000D+00  E= 9.119103D-01
+              MO Center=  2.3D-01, -1.1D+00,  1.4D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.035363  6 Cl py                36     -0.961484  6 Cl py         
-    31     -0.340493  6 Cl px                33     -0.333470  6 Cl pz         
-    35      0.324351  6 Cl px                37      0.321364  6 Cl pz         
-    28     -0.299535  6 Cl py                 6     -0.284662  1 C  s          
-    19      0.257164  3 H  s                  9     -0.254019  1 C  pz         
+    32      1.010111  6 Cl py                36     -0.936445  6 Cl py         
+    33     -0.375770  6 Cl pz                37      0.363109  6 Cl pz         
+    31     -0.359237  6 Cl px                35      0.342832  6 Cl px         
+     6     -0.305849  1 C  s                  9     -0.291941  1 C  pz         
+    28     -0.292353  6 Cl py                19      0.262582  3 H  s          
 
- Vector   27  Occ=0.000000D+00  E= 9.381321D-01
-              MO Center= -8.0D-02,  1.0D-01, -1.9D-01, r^2= 3.7D+00
+ Vector   27  Occ=0.000000D+00  E= 9.329394D-01
+              MO Center= -6.2D-02,  5.2D-03, -1.7D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.055841  1 C  pz                 7      0.777303  1 C  px         
-     5     -0.515061  1 C  pz                37     -0.492401  6 Cl pz         
-    33      0.481710  6 Cl pz                36     -0.472464  6 Cl py         
-    32      0.455986  6 Cl py                 3     -0.404719  1 C  px         
-    19     -0.346351  3 H  s                 23      0.333116  5 H  s          
+     9      1.041889  1 C  pz                 7      0.744142  1 C  px         
+    36     -0.517621  6 Cl py                32      0.508592  6 Cl py         
+    37     -0.504296  6 Cl pz                 5     -0.498808  1 C  pz         
+    33      0.494302  6 Cl pz                 3     -0.378696  1 C  px         
+    19     -0.335553  3 H  s                 23      0.325302  5 H  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.446370D-01
-              MO Center= -4.7D-02,  4.2D-01,  4.9D-02, r^2= 3.5D+00
+ Vector   28  Occ=0.000000D+00  E= 9.403989D-01
+              MO Center= -4.3D-02,  4.1D-01,  4.9D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.985357  1 C  px                 9     -0.764340  1 C  pz         
-     3     -0.546212  1 C  px                35     -0.511483  6 Cl px         
-    31      0.491984  6 Cl px                21     -0.452404  4 H  s          
-     5      0.414179  1 C  pz                37      0.388727  6 Cl pz         
-    23      0.383398  5 H  s                 33     -0.376516  6 Cl pz         
+     7      1.000412  1 C  px                 9     -0.741175  1 C  pz         
+     3     -0.551633  1 C  px                35     -0.517124  6 Cl px         
+    31      0.498263  6 Cl px                21     -0.448511  4 H  s          
+     5      0.400777  1 C  pz                23      0.389715  5 H  s          
+    37      0.380127  6 Cl pz                33     -0.368634  6 Cl pz         
 
 
  center of mass
  --------------
- x =   0.19264045 y =   0.23502494 z =   0.38195230
+ x =   0.18854609 y =   0.22993009 z =   0.37448116
 
  moments of inertia (a.u.)
  ------------------
-         907.289596905666          95.404884829859          -1.711366451594
-          95.404884829859          35.343323584701         -31.473407469712
-          -1.711366451594         -31.473407469712         909.356796370540
+         915.578630258937          95.074256416851          -1.288042896274
+          95.074256416851          34.734185012362         -33.801979373370
+          -1.288042896274         -33.801979373370         917.594823372279
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.33   1.99  0.42  1.46  1.09  1.37
-    2 F    9     9.55   1.98  0.44  2.43  1.56  3.13
-    3 H    1     0.70   0.52  0.18
+    1 C    6     6.33   1.99  0.42  1.47  1.09  1.36
+    2 F    9     9.55   1.98  0.44  2.43  1.56  3.14
+    3 H    1     0.70   0.53  0.17
     4 H    1     0.74   0.48  0.26
-    5 H    1     0.74   0.48  0.26
+    5 H    1     0.74   0.48  0.25
     6 Cl  17    17.94   2.00  1.96  5.91  1.05  2.94  0.99  3.10
 
        Multipole analysis of the density wrt the origin
@@ -34338,19 +26340,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.675589      0.000000      5.944258
-     1   0 1 0      0.936985      0.000000      9.296278
-     1   0 0 1     -1.019014      0.000000     12.093799
+     1   1 0 0     -0.664066      0.000000      5.811897
+     1   0 1 0      0.920557      0.000000      9.121390
+     1   0 0 1     -1.006626      0.000000     11.850075
 
-     2   2 0 0    -20.063595      0.000000     13.269721
-     2   1 1 0      2.364200      0.000000    -44.882366
-     2   1 0 1     -0.119337      0.000000      3.380901
-     2   0 2 0    -43.431550      0.000000    432.863762
-     2   0 1 1     -1.317117      0.000000     16.900806
-     2   0 0 2    -20.201509      0.000000     15.751627
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -20.038946      0.000000     13.018291
+     2   1 1 0      2.357632      0.000000    -44.770469
+     2   1 0 1     -0.116075      0.000000      3.047010
+     2   0 2 0    -43.723290      0.000000    436.913802
+     2   0 1 1     -1.396160      0.000000     17.930798
+     2   0 0 2    -20.189279      0.000000     15.362517
 
                               NWChem Gradients Module
                               -----------------------
@@ -34367,42 +26366,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.348945   1.842253  -0.261047    0.021254  -0.038637   0.028909
-   2 F      -0.171024   5.171580   0.880253    0.019508   0.036170   0.042191
-   3 H       0.567295   2.017790   1.342432   -0.042635   0.031026  -0.066169
-   4 H       0.676921   1.474758  -1.970865   -0.001412  -0.019997  -0.000891
-   5 H      -2.222923   1.071613  -0.284406    0.004567  -0.018964  -0.004481
-   6 Cl      0.620932  -3.109743   0.391215   -0.001281   0.010401   0.000441
+   1 C      -0.344623   1.837919  -0.253215    0.031069  -0.036458   0.045534
+   2 F      -0.174161   5.192724   0.879172    0.018548   0.036396   0.041376
+   3 H       0.554841   2.036287   1.323396   -0.053071   0.027671  -0.084711
+   4 H       0.681301   1.466911  -1.953728   -0.002650  -0.019571   0.001832
+   5 H      -2.207979   1.064301  -0.272119    0.007580  -0.017998  -0.004146
+   6 Cl      0.612878  -3.129891   0.374075   -0.001476   0.009960   0.000115
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     4
- neb: final energy  -595.66548006579421     
+ neb: final energy  -595.66232184908210     
  neb: running bead                     5
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.36498306    1.63855537   -0.33479953     2.000
+     2   -0.02115614    5.29541527    1.16965817     1.720
+     3    0.46248996    2.13942380    1.19619843     1.300
+     4    0.64813508    1.37209413   -2.04856630     1.300
+     5   -2.25702103    0.97223762   -0.36672309     1.300
+     6    0.65479170   -2.94947477    0.48181328     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     19,     0 )       0
+    2 (     25,     0 )       0
+    3 (      9,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     27,     0 )       0
+ number of -cosmo- surface points =      109
+ molecular surface =    108.830 angstrom**2
+ molecular volume  =     67.286 angstrom**3
+ G(cav/disp)       =      1.404 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -34411,31 +26436,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.36237206    1.61066248   -0.33709367     2.000
-     2   -0.02443858    5.28577860    1.16050387     1.720
-     3    0.47617154    2.14305864    1.22218943     1.300
-     4    0.64834959    1.38411288   -2.06225240     1.300
-     5   -2.27232430    0.98330180   -0.37223848     1.300
-     6    0.65687032   -2.93866297    0.48647220     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   181 )     181
-    2 (     25,   423 )     423
-    3 (      8,    71 )      71
-    4 (     11,   149 )     149
-    5 (     14,   143 )     143
-    6 (     28,   482 )     482
- number of -cosmo- surface points =      108
- molecular surface =     90.605 angstrom**2
- molecular volume  =     55.962 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -34471,7 +26471,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at      75.6s
+ Forming initial guess at      71.0s
 
 
  Loading old vectors from job with title :
@@ -34479,7 +26479,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at      75.6s
+ Starting SCF solution at      71.0s
 
 
 
@@ -34493,291 +26493,276 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.902D+04 #integrals = 1.756D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6333891196  2.67D-02  6.01D-03     74.3
-                 2     -595.6334567833  1.09D-03  8.24D-04     74.3
-                 3     -595.6334569835  1.87D-04  1.40D-04     74.4
-                 4     -595.6334574104  3.21D-05  2.11D-05     74.5
-                 5     -595.6334570834  4.98D-06  2.39D-06     74.6
-                 6     -595.6334569551  3.41D-06  1.44D-06     74.6
-                 7     -595.6334570333  1.10D-06  4.57D-07     74.7
-                 8     -595.6334569857  5.65D-07  3.72D-07     74.8
+                 1     -595.6293984767  2.21D-02  5.50D-03     71.1
+                 2     -595.6294387840  6.46D-04  4.64D-04     71.2
+                 3     -595.6294389118  1.05D-04  7.95D-05     71.5
+                 4     -595.6294389145  1.93D-05  1.39D-05     71.7
+                 5     -595.6294389162  3.61D-06  2.46D-06     71.9
+                 6     -595.6294389070  6.74D-07  4.45D-07     72.0
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6334569857
- (electrostatic) solvation energy =       595.6334569857 (******** kcal/mol)
+                 sol phase energy =      -595.6294389070
+ (electrostatic) solvation energy =       595.6294389070 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.633456985680
-      One-electron energy =  -1000.450225652610
-      Two-electron energy =    318.194454575663
- Nuclear repulsion energy =     80.153980247369
-             COSMO energy =      6.468333843899
+         Total SCF energy =   -595.629438906993
+      One-electron energy =  -1000.306215310085
+      Two-electron energy =    318.079384382119
+ Nuclear repulsion energy =     80.073154161011
+             COSMO energy =      6.524237859962
 
-        Time for solution =      0.6s
+        Time for solution =      1.0s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0010
-    2  -25.9128
-    3  -11.2513
-    4  -10.3901
-    5   -7.8532
-    6   -7.8523
-    7   -7.8523
-    8   -1.3211
-    9   -0.9932
-   10   -0.9360
-   11   -0.6563
-   12   -0.6201
-   13   -0.4262
-   14   -0.4246
-   15   -0.4178
-   16   -0.3838
-   17   -0.3833
-   18   -0.3552
-   19    0.1227
-   20    0.3022
-   21    0.3490
-   22    0.4074
-   23    0.7384
-   24    0.8309
-   25    0.8395
-   26    0.9248
-   27    0.9373
-   28    0.9389
+    1 -104.0018
+    2  -25.9179
+    3  -11.2515
+    4  -10.3909
+    5   -7.8540
+    6   -7.8532
+    7   -7.8531
+    8   -1.3247
+    9   -0.9956
+   10   -0.9402
+   11   -0.6636
+   12   -0.6215
+   13   -0.4285
+   14   -0.4280
+   15   -0.4211
+   16   -0.3852
+   17   -0.3848
+   18   -0.3583
+   19    0.1195
+   20    0.3031
+   21    0.3483
+   22    0.4106
+   23    0.7363
+   24    0.8280
+   25    0.8385
+   26    0.9220
+   27    0.9323
+   28    0.9337
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.321059D+00
-              MO Center= -1.3D-02,  2.8D+00,  6.0D-01, r^2= 4.1D-01
+ Vector    8  Occ=2.000000D+00  E=-1.324726D+00
+              MO Center= -1.2D-02,  2.8D+00,  6.1D-01, r^2= 4.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.813981  2 F  s                 10     -0.251527  2 F  s          
-    11      0.233600  2 F  s          
+    15      0.813618  2 F  s                 10     -0.251519  2 F  s          
+    11      0.233866  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-9.932461D-01
-              MO Center=  1.0D-01, -4.5D-01,  6.2D-02, r^2= 2.3D+00
+ Vector    9  Occ=2.000000D+00  E=-9.955767D-01
+              MO Center=  8.4D-02, -3.6D-01,  5.0D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.413987  6 Cl s                  6      0.395572  1 C  s          
-    34      0.384513  6 Cl s                 26     -0.338959  6 Cl s          
-     2      0.154722  1 C  s          
+     6      0.410188  1 C  s                 30      0.399061  6 Cl s          
+    34      0.370558  6 Cl s                 26     -0.326772  6 Cl s          
+     2      0.162099  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.360425D-01
-              MO Center=  6.4D-02, -2.4D-01,  3.6D-02, r^2= 2.7D+00
+ Vector   10  Occ=2.000000D+00  E=-9.402352D-01
+              MO Center=  8.6D-02, -3.2D-01,  5.7D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.456307  1 C  s                 34     -0.407967  6 Cl s          
-    30     -0.377006  6 Cl s                 26      0.320368  6 Cl s          
-     2      0.181254  1 C  s                  1     -0.160701  1 C  s          
+     6      0.439505  1 C  s                 34     -0.421462  6 Cl s          
+    30     -0.391999  6 Cl s                 26      0.332660  6 Cl s          
+     2      0.176039  1 C  s                  1     -0.155690  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.563387D-01
-              MO Center= -1.2D-01,  9.9D-01, -1.6D-02, r^2= 1.3D+00
+ Vector   11  Occ=2.000000D+00  E=-6.635926D-01
+              MO Center= -1.3D-01,  9.9D-01, -3.0D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.349032  1 C  pz                19      0.254476  3 H  s          
-     9      0.251031  1 C  pz                 3      0.192740  1 C  px         
+     5      0.350688  1 C  pz                19      0.255772  3 H  s          
+     9      0.247867  1 C  pz                 3      0.194476  1 C  px         
 
- Vector   12  Occ=2.000000D+00  E=-6.200555D-01
+ Vector   12  Occ=2.000000D+00  E=-6.215158D-01
               MO Center= -2.8D-01,  7.6D-01, -3.7D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.350371  1 C  px                 7      0.258606  1 C  px         
-    21      0.232923  4 H  s                 23     -0.229203  5 H  s          
-     5     -0.208857  1 C  pz                22      0.163386  4 H  s          
-    24     -0.160484  5 H  s                  9     -0.154244  1 C  pz         
+     3      0.350457  1 C  px                 7      0.257301  1 C  px         
+    21      0.233621  4 H  s                 23     -0.229169  5 H  s          
+     5     -0.210070  1 C  pz                22      0.163559  4 H  s          
+    24     -0.161048  5 H  s                  9     -0.155002  1 C  pz         
 
- Vector   13  Occ=2.000000D+00  E=-4.261658D-01
-              MO Center=  7.7D-02,  1.2D+00,  4.0D-01, r^2= 4.7D+00
+ Vector   13  Occ=2.000000D+00  E=-4.284839D-01
+              MO Center= -9.0D-03,  2.7D+00,  5.9D-01, r^2= 8.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.369095  2 F  pz                14      0.304084  2 F  pz         
-    32      0.301240  6 Cl py                36      0.273241  6 Cl py         
-     8     -0.218940  1 C  py                16      0.187105  2 F  px         
-    17      0.182746  2 F  py                12      0.154366  2 F  px         
+    16      0.577792  2 F  px                12      0.475686  2 F  px         
+    18     -0.203487  2 F  pz                14     -0.167295  2 F  pz         
 
- Vector   14  Occ=2.000000D+00  E=-4.246290D-01
-              MO Center= -1.6D-02,  2.8D+00,  6.0D-01, r^2= 5.5D-01
+ Vector   14  Occ=2.000000D+00  E=-4.279867D-01
+              MO Center=  5.0D-02,  1.6D+00,  4.5D-01, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.536949  2 F  px                12      0.441226  2 F  px         
-    18     -0.318036  2 F  pz                14     -0.261251  2 F  pz         
+    18      0.483864  2 F  pz                14      0.399138  2 F  pz         
+    32      0.256193  6 Cl py                36      0.230018  6 Cl py         
+     8     -0.206311  1 C  py         
 
- Vector   15  Occ=2.000000D+00  E=-4.178174D-01
-              MO Center=  2.4D-02,  2.1D+00,  5.2D-01, r^2= 2.8D+00
+ Vector   15  Occ=2.000000D+00  E=-4.210864D-01
+              MO Center=  4.0D-02,  1.8D+00,  4.9D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.384318  2 F  py                18     -0.327432  2 F  pz         
-    13      0.318985  2 F  py                14     -0.270217  2 F  pz         
-    16     -0.255947  2 F  px                12     -0.211526  2 F  px         
-    36      0.191918  6 Cl py                32      0.189074  6 Cl py         
-    20     -0.174183  3 H  s                  6      0.166657  1 C  s          
+    17      0.420505  2 F  py                13      0.348946  2 F  py         
+    18     -0.258932  2 F  pz                32      0.228413  6 Cl py         
+    36      0.226819  6 Cl py                14     -0.214416  2 F  pz         
+    16     -0.214821  2 F  px                12     -0.177981  2 F  px         
+    20     -0.154016  3 H  s          
 
- Vector   16  Occ=2.000000D+00  E=-3.837863D-01
+ Vector   16  Occ=2.000000D+00  E=-3.851619D-01
               MO Center=  3.4D-01, -1.5D+00,  2.6D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.523080  6 Cl pz                33      0.512376  6 Cl pz         
-    29     -0.243421  6 Cl pz                35      0.222075  6 Cl px         
-    31      0.217092  6 Cl px         
+    37      0.538440  6 Cl pz                33      0.526387  6 Cl pz         
+    29     -0.250185  6 Cl pz                35      0.186352  6 Cl px         
+    31      0.181776  6 Cl px         
 
- Vector   17  Occ=2.000000D+00  E=-3.832984D-01
+ Vector   17  Occ=2.000000D+00  E=-3.847757D-01
               MO Center=  3.4D-01, -1.5D+00,  2.5D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.520575  6 Cl px                31      0.511072  6 Cl px         
-    27     -0.242644  6 Cl px                37     -0.227917  6 Cl pz         
-    33     -0.223790  6 Cl pz         
+    35      0.535259  6 Cl px                31      0.524060  6 Cl px         
+    27     -0.248961  6 Cl px                37     -0.191866  6 Cl pz         
+    33     -0.187880  6 Cl pz         
 
- Vector   18  Occ=2.000000D+00  E=-3.552413D-01
-              MO Center=  1.8D-01,  4.7D-01,  4.2D-01, r^2= 5.5D+00
+ Vector   18  Occ=2.000000D+00  E=-3.582884D-01
+              MO Center=  1.9D-01,  3.9D-01,  4.2D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.443856  6 Cl py                32      0.400991  6 Cl py         
-    17     -0.397820  2 F  py                13     -0.318644  2 F  py         
-    28     -0.192160  6 Cl py                18     -0.169988  2 F  pz         
+    36      0.450552  6 Cl py                32      0.408206  6 Cl py         
+    17     -0.385940  2 F  py                13     -0.309623  2 F  py         
+    28     -0.195620  6 Cl py                18     -0.173628  2 F  pz         
 
- Vector   19  Occ=0.000000D+00  E= 1.226757D-01
-              MO Center= -1.6D-01,  9.1D-01, -9.7D-02, r^2= 2.1D+00
+ Vector   19  Occ=0.000000D+00  E= 1.194925D-01
+              MO Center= -1.6D-01,  9.5D-01, -9.7D-02, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.679925  1 C  py                 4      0.429265  1 C  py         
-    36      0.266080  6 Cl py                17      0.229915  2 F  py         
-    32      0.178317  6 Cl py                 7     -0.164456  1 C  px         
-    13      0.156512  2 F  py                18      0.151893  2 F  pz         
+     8      0.669719  1 C  py                 4      0.427643  1 C  py         
+    36      0.254520  6 Cl py                17      0.232615  2 F  py         
+    32      0.174400  6 Cl py                 7     -0.168819  1 C  px         
+    13      0.158690  2 F  py                18      0.155782  2 F  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.022473D-01
-              MO Center= -3.9D-01,  6.2D-01, -6.0D-01, r^2= 3.0D+00
+ Vector   20  Occ=0.000000D+00  E= 3.030591D-01
+              MO Center= -4.0D-01,  6.1D-01, -6.1D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.135769  1 C  s                 22     -1.343011  4 H  s          
-    24     -1.328633  5 H  s                  9     -0.439807  1 C  pz         
-    20     -0.421453  3 H  s                  8     -0.292625  1 C  py         
-     7     -0.205875  1 C  px                 1     -0.152753  1 C  s          
+     6      2.139904  1 C  s                 22     -1.354148  4 H  s          
+    24     -1.343473  5 H  s                  9     -0.449210  1 C  pz         
+    20     -0.401934  3 H  s                  8     -0.332699  1 C  py         
+     7     -0.207039  1 C  px                 1     -0.151118  1 C  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.490069D-01
-              MO Center= -4.3D-01,  6.2D-01, -6.4D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.482697D-01
+              MO Center= -4.3D-01,  6.2D-01, -6.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.536253  4 H  s                 24     -1.542096  5 H  s          
-     7     -1.226188  1 C  px                 9      0.721745  1 C  pz         
-     3     -0.263747  1 C  px                 8     -0.165357  1 C  py         
-     5      0.154900  1 C  pz         
+    22      1.537484  4 H  s                 24     -1.542326  5 H  s          
+     7     -1.222583  1 C  px                 9      0.720278  1 C  pz         
+     3     -0.264342  1 C  px                 8     -0.165376  1 C  py         
+     5      0.155470  1 C  pz         
 
- Vector   22  Occ=0.000000D+00  E= 4.074104D-01
-              MO Center=  2.8D-01,  1.1D+00,  7.0D-01, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 4.106068D-01
+              MO Center=  2.9D-01,  1.1D+00,  7.1D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.520277  3 H  s                  9     -1.354556  1 C  pz         
-     6     -1.067644  1 C  s                  7     -0.741625  1 C  px         
-    24     -0.555454  5 H  s                 22     -0.518158  4 H  s          
-     8     -0.477569  1 C  py                 5     -0.195845  1 C  pz         
-    15     -0.174030  2 F  s          
+    20      2.614755  3 H  s                  9     -1.381253  1 C  pz         
+     6     -1.167129  1 C  s                  7     -0.757429  1 C  px         
+    24     -0.545862  5 H  s                 22     -0.507106  4 H  s          
+     8     -0.482057  1 C  py                 5     -0.190606  1 C  pz         
+    15     -0.171525  2 F  s          
 
- Vector   23  Occ=0.000000D+00  E= 7.384464D-01
-              MO Center=  4.0D-01, -1.8D+00,  3.1D-01, r^2= 2.1D+00
+ Vector   23  Occ=0.000000D+00  E= 7.363339D-01
+              MO Center=  4.0D-01, -1.7D+00,  3.1D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.744087  6 Cl s                 34     -1.610742  6 Cl s          
-    26     -0.414770  6 Cl s                 32     -0.313973  6 Cl py         
-    36      0.287981  6 Cl py                 6     -0.279031  1 C  s          
+    30      1.746190  6 Cl s                 34     -1.611101  6 Cl s          
+    26     -0.415651  6 Cl s                  6     -0.304609  1 C  s          
+    32     -0.302730  6 Cl py                36      0.280373  6 Cl py         
 
- Vector   24  Occ=0.000000D+00  E= 8.308610D-01
-              MO Center=  1.2D-01, -8.2D-01,  5.9D-02, r^2= 3.0D+00
+ Vector   24  Occ=0.000000D+00  E= 8.279585D-01
+              MO Center=  1.0D-01, -7.5D-01,  3.7D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.912035  6 Cl pz                 9      0.833538  1 C  pz         
-    37      0.807573  6 Cl pz                 7      0.349473  1 C  px         
-    19     -0.347460  3 H  s                 31     -0.343399  6 Cl px         
-     5     -0.335555  1 C  pz                32     -0.309940  6 Cl py         
-    20     -0.304827  3 H  s                 35      0.303815  6 Cl px         
+     9      0.885209  1 C  pz                33     -0.887259  6 Cl pz         
+    37      0.784377  6 Cl pz                 7      0.383442  1 C  px         
+    19     -0.363454  3 H  s                  5     -0.345293  1 C  pz         
+    20     -0.346621  3 H  s                 31     -0.340088  6 Cl px         
+    32     -0.317984  6 Cl py                35      0.300460  6 Cl px         
 
- Vector   25  Occ=0.000000D+00  E= 8.394517D-01
-              MO Center=  2.5D-01, -8.8D-01,  1.7D-01, r^2= 3.0D+00
+ Vector   25  Occ=0.000000D+00  E= 8.385097D-01
+              MO Center=  2.4D-01, -8.7D-01,  1.7D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.958984  6 Cl px                35     -0.860042  6 Cl px         
-     7     -0.684556  1 C  px                33     -0.420534  6 Cl pz         
-    37      0.378225  6 Cl pz                 3      0.300276  1 C  px         
-    23     -0.295879  5 H  s                 27     -0.280142  6 Cl px         
-     9      0.269668  1 C  pz                21      0.268807  4 H  s          
+    31      0.952271  6 Cl px                35     -0.855396  6 Cl px         
+     7     -0.694464  1 C  px                33     -0.429803  6 Cl pz         
+    37      0.387167  6 Cl pz                 3      0.299983  1 C  px         
+    23     -0.298442  5 H  s                 27     -0.278132  6 Cl px         
+     9      0.275203  1 C  pz                21      0.272985  4 H  s          
 
- Vector   26  Occ=0.000000D+00  E= 9.247912D-01
-              MO Center=  2.3D-01, -1.1D+00,  1.4D-01, r^2= 2.7D+00
+ Vector   26  Occ=0.000000D+00  E= 9.220063D-01
+              MO Center=  2.4D-01, -1.0D+00,  1.6D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36     -1.110882  6 Cl py                32      1.080711  6 Cl py         
-    34     -0.455314  6 Cl s                 30      0.425707  6 Cl s          
-    35      0.338490  6 Cl px                31     -0.330746  6 Cl px         
-     8     -0.316490  1 C  py                28     -0.307039  6 Cl py         
-    37      0.283071  6 Cl pz                33     -0.278304  6 Cl pz         
+    36     -0.981271  6 Cl py                32      0.976279  6 Cl py         
+    37      0.441886  6 Cl pz                33     -0.433888  6 Cl pz         
+    35      0.419726  6 Cl px                31     -0.412701  6 Cl px         
+    34     -0.374512  6 Cl s                 30      0.358452  6 Cl s          
+     8     -0.325567  1 C  py                19      0.316621  3 H  s          
 
- Vector   27  Occ=0.000000D+00  E= 9.372785D-01
-              MO Center=  7.4D-02,  2.2D-01, -1.0D-01, r^2= 3.4D+00
+ Vector   27  Occ=0.000000D+00  E= 9.323187D-01
+              MO Center=  1.9D-02,  5.1D-02, -1.6D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.293340  1 C  px                 3     -0.680087  1 C  px         
-    35     -0.666085  6 Cl px                31      0.622096  6 Cl px         
-    23      0.483083  5 H  s                 36     -0.265599  6 Cl py         
-     8      0.236366  1 C  py                32      0.232009  6 Cl py         
-    19     -0.218740  3 H  s                  9      0.203037  1 C  pz         
+     7      1.130188  1 C  px                 9      0.617398  1 C  pz         
+     3     -0.582926  1 C  px                36     -0.557707  6 Cl py         
+    32      0.511799  6 Cl py                35     -0.508958  6 Cl px         
+    31      0.479189  6 Cl px                23      0.471563  5 H  s          
+     5     -0.274447  1 C  pz                19     -0.250074  3 H  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.388769D-01
-              MO Center= -1.8D-01,  1.1D-01, -2.3D-02, r^2= 3.5D+00
+ Vector   28  Occ=0.000000D+00  E= 9.337384D-01
+              MO Center= -1.1D-01,  1.7D-01,  3.9D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.347012  1 C  pz                37     -0.711581  6 Cl pz         
-     5     -0.678499  1 C  pz                33      0.668730  6 Cl pz         
-    21      0.436347  4 H  s                 19     -0.307962  3 H  s          
-    20     -0.202616  3 H  s                 22      0.195385  4 H  s          
-    29     -0.187305  6 Cl pz                36     -0.177229  6 Cl py         
+     9      1.151324  1 C  pz                37     -0.601234  6 Cl pz         
+     5     -0.582314  1 C  pz                 7     -0.567832  1 C  px         
+    33      0.567092  6 Cl pz                21      0.493185  4 H  s          
+    35      0.375385  6 Cl px                31     -0.345977  6 Cl px         
+     3      0.312167  1 C  px                36     -0.221628  6 Cl py         
 
 
  center of mass
  --------------
- x =   0.24641655 y =   0.31212006 z =   0.48980755
+ x =   0.24583329 y =   0.31375496 z =   0.49026685
 
  moments of inertia (a.u.)
  ------------------
-         889.335681814558          82.584339621862          -3.865807252616
-          82.584339621862          42.947435154618         -48.880217079915
-          -3.865807252616         -48.880217079915         883.072742394991
+         894.518946716024          82.479404873788          -3.767027212657
+          82.479404873788          42.882564203820         -50.170273868906
+          -3.767027212657         -50.170273868906         888.043546591824
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.36   1.99  0.44  1.44  1.12  1.37
-    2 F    9     9.69   1.98  0.43  2.45  1.57  3.25
-    3 H    1     0.67   0.51  0.16
+    1 C    6     6.35   1.99  0.44  1.45  1.11  1.35
+    2 F    9     9.68   1.98  0.43  2.45  1.57  3.25
+    3 H    1     0.67   0.52  0.15
     4 H    1     0.72   0.48  0.24
-    5 H    1     0.71   0.48  0.23
-    6 Cl  17    17.86   2.00  1.96  5.91  1.06  2.94  0.98  3.02
+    5 H    1     0.72   0.48  0.23
+    6 Cl  17    17.87   2.00  1.96  5.91  1.06  2.94  0.98  3.03
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -34786,19 +26771,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.791076      0.000000      7.624813
-     1   0 1 0     -0.264506      0.000000     11.789185
-     1   0 0 1     -1.490536      0.000000     15.479699
+     1   1 0 0     -0.797365      0.000000      7.604759
+     1   0 1 0     -0.193371      0.000000     11.832754
+     1   0 0 1     -1.492204      0.000000     15.489861
 
-     2   2 0 0    -19.773310      0.000000     13.938947
-     2   1 1 0      1.720498      0.000000    -37.796523
-     2   1 0 1     -0.248597      0.000000      6.000764
-     2   0 2 0    -46.284833      0.000000    421.303432
-     2   0 1 1     -3.181576      0.000000     27.045822
-     2   0 0 2    -20.556349      0.000000     22.711048
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -19.786859      0.000000     13.820211
+     2   1 1 0      1.714248      0.000000    -37.744098
+     2   1 0 1     -0.256425      0.000000      5.926936
+     2   0 2 0    -46.234282      0.000000    423.776834
+     2   0 1 1     -3.187596      0.000000     27.686080
+     2   0 0 2    -20.579205      0.000000     22.693895
 
                               NWChem Gradients Module
                               -----------------------
@@ -34815,42 +26797,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.362372   1.610662  -0.337094    0.021524   0.019217   0.042549
-   2 F      -0.024439   5.285779   1.160504    0.011599   0.013997   0.023793
-   3 H       0.476172   2.143059   1.222189   -0.039536  -0.005223  -0.069908
-   4 H       0.648350   1.384113  -2.062252   -0.002118  -0.015875   0.004393
-   5 H      -2.272324   0.983302  -0.372238    0.008617  -0.014873  -0.002065
-   6 Cl      0.656870  -2.938663   0.486472   -0.000086   0.002758   0.001238
+   1 C      -0.364983   1.638555  -0.334800    0.033187   0.024562   0.064935
+   2 F      -0.021156   5.295415   1.169658    0.012133   0.014740   0.024218
+   3 H       0.462490   2.139424   1.196198   -0.052497  -0.010204  -0.093370
+   4 H       0.648135   1.372094  -2.048566   -0.003255  -0.017542   0.005881
+   5 H      -2.257021   0.972238  -0.366723    0.010995  -0.015784  -0.002317
+   6 Cl      0.654792  -2.949475   0.481813   -0.000563   0.004228   0.000652
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     5
- neb: final energy  -595.63345698567980     
+ neb: final energy  -595.62943890699250     
  neb: running bead                     6
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.38347059    1.44897235   -0.40935509     2.000
+     2    0.13480303    5.38777002    1.46216434     1.720
+     3    0.36430701    2.24160572    1.05837885     1.300
+     4    0.61266232    1.27405418   -2.14083546     1.300
+     5   -2.30224671    0.87776364   -0.46277611     1.300
+     6    0.69620145   -2.76191448    0.59000441     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     19,     0 )       0
+    2 (     25,     0 )       0
+    3 (      8,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     27,     0 )       0
+ number of -cosmo- surface points =      108
+ molecular surface =    108.307 angstrom**2
+ molecular volume  =     67.159 angstrom**3
+ G(cav/disp)       =      1.402 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -34859,31 +26867,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.37288894    1.39908578   -0.40292931     2.000
-     2    0.12812447    5.38000469    1.44692559     1.720
-     3    0.37366530    2.26397820    1.08195500     1.300
-     4    0.61493318    1.28742141   -2.15003136     1.300
-     5   -2.31402577    0.89104511   -0.46271174     1.300
-     6    0.69244826   -2.75328375    0.58437277     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   181 )     181
-    2 (     26,   444 )     444
-    3 (      7,    42 )      42
-    4 (     13,   152 )     152
-    5 (     14,   145 )     145
-    6 (     28,   475 )     475
- number of -cosmo- surface points =      109
- molecular surface =     90.451 angstrom**2
- molecular volume  =     55.922 angstrom**3
- G(cav/disp)       =      1.312 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -34919,7 +26902,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at      76.8s
+ Forming initial guess at      72.3s
 
 
  Loading old vectors from job with title :
@@ -34927,7 +26910,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at      76.8s
+ Starting SCF solution at      72.3s
 
 
 
@@ -34941,288 +26924,276 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.896D+04 #integrals = 1.772D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6291209061  4.17D-02  1.30D-02     75.4
-                 2     -595.6293072092  2.42D-03  1.45D-03     75.5
-                 3     -595.6293101062  4.67D-04  3.13D-04     75.6
-                 4     -595.6293105819  9.08D-05  6.26D-05     75.7
-                 5     -595.6293107567  1.84D-05  1.27D-05     75.7
-                 6     -595.6293108971  6.35D-07  2.59D-07     75.8
+                 1     -595.6228361380  3.35D-02  1.05D-02     72.3
+                 2     -595.6229475236  1.81D-03  1.18D-03     72.5
+                 3     -595.6229487957  3.43D-04  2.11D-04     72.7
+                 4     -595.6229488381  6.77D-05  4.41D-05     72.9
+                 5     -595.6229488402  1.34D-05  8.88D-06     73.1
+                 6     -595.6229488417  2.64D-06  1.76D-06     73.3
+                 7     -595.6229488475  5.13D-07  3.22D-07     73.4
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6293108971
- (electrostatic) solvation energy =       595.6293108971 (******** kcal/mol)
+                 sol phase energy =      -595.6229488475
+ (electrostatic) solvation energy =       595.6229488475 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.629310897060
-      One-electron energy =  -1001.411296303088
-      Two-electron energy =    318.712148539638
- Nuclear repulsion energy =     80.648508286190
-             COSMO energy =      6.421328580200
+         Total SCF energy =   -595.622948847509
+      One-electron energy =  -1001.058410677580
+      Two-electron energy =    318.504025446210
+ Nuclear repulsion energy =     80.444088358340
+             COSMO energy =      6.487348025521
 
-        Time for solution =      0.6s
+        Time for solution =      1.1s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0284
-    2  -25.8475
-    3  -11.2438
-    4  -10.4179
-    5   -7.8812
-    6   -7.8796
-    7   -7.8796
-    8   -1.2713
-    9   -1.0184
-   10   -0.9348
-   11   -0.6466
-   12   -0.6204
-   13   -0.4268
-   14   -0.4036
-   15   -0.4023
-   16   -0.3765
-   17   -0.3718
-   18   -0.3429
-   19    0.1143
-   20    0.3021
-   21    0.3474
-   22    0.4472
-   23    0.7345
-   24    0.8167
-   25    0.8261
-   26    0.9097
-   27    0.9380
-   28    0.9444
+    1 -104.0264
+    2  -25.8519
+    3  -11.2479
+    4  -10.4158
+    5   -7.8790
+    6   -7.8776
+    7   -7.8776
+    8   -1.2745
+    9   -1.0186
+   10   -0.9413
+   11   -0.6591
+   12   -0.6249
+   13   -0.4248
+   14   -0.4028
+   15   -0.4017
+   16   -0.3800
+   17   -0.3752
+   18   -0.3461
+   19    0.1069
+   20    0.3014
+   21    0.3457
+   22    0.4468
+   23    0.7330
+   24    0.8152
+   25    0.8262
+   26    0.9110
+   27    0.9314
+   28    0.9353
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.271279D+00
-              MO Center=  6.7D-02,  2.8D+00,  7.6D-01, r^2= 4.0D-01
+ Vector    8  Occ=2.000000D+00  E=-1.274511D+00
+              MO Center=  7.0D-02,  2.8D+00,  7.7D-01, r^2= 4.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.820213  2 F  s                 10     -0.251909  2 F  s          
-    11      0.230255  2 F  s          
+    15      0.820266  2 F  s                 10     -0.251927  2 F  s          
+    11      0.230415  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.018408D+00
-              MO Center=  1.7D-01, -7.0D-01,  1.2D-01, r^2= 1.9D+00
+ Vector    9  Occ=2.000000D+00  E=-1.018554D+00
+              MO Center=  1.4D-01, -5.9D-01,  1.0D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.464361  6 Cl s                 34      0.417381  6 Cl s          
-    26     -0.376997  6 Cl s                  6      0.350101  1 C  s          
+    30      0.446226  6 Cl s                 34      0.401626  6 Cl s          
+     6      0.373410  1 C  s                 26     -0.362500  6 Cl s          
 
- Vector   10  Occ=2.000000D+00  E=-9.348435D-01
-              MO Center= -1.3D-02,  3.5D-02, -4.1D-02, r^2= 2.4D+00
+ Vector   10  Occ=2.000000D+00  E=-9.412793D-01
+              MO Center=  1.7D-02, -6.3D-02, -7.1D-03, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.518732  1 C  s                 34     -0.361185  6 Cl s          
-    30     -0.326488  6 Cl s                 26      0.276821  6 Cl s          
-     2      0.196661  1 C  s                  1     -0.177911  1 C  s          
+     6      0.498003  1 C  s                 34     -0.380799  6 Cl s          
+    30     -0.348935  6 Cl s                 26      0.295297  6 Cl s          
+     2      0.192302  1 C  s                  1     -0.172390  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.466494D-01
-              MO Center= -1.3D-01,  9.0D-01, -4.5D-02, r^2= 1.3D+00
+ Vector   11  Occ=2.000000D+00  E=-6.591043D-01
+              MO Center= -1.4D-01,  9.0D-01, -6.4D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.341747  1 C  pz                 9      0.258835  1 C  pz         
-    19      0.253633  3 H  s                  3      0.184587  1 C  px         
-     4      0.156170  1 C  py         
+     5      0.345561  1 C  pz                 9      0.256348  1 C  pz         
+    19      0.256369  3 H  s                  3      0.188114  1 C  px         
+     4      0.157957  1 C  py         
 
- Vector   12  Occ=2.000000D+00  E=-6.203620D-01
-              MO Center= -2.9D-01,  6.5D-01, -4.1D-01, r^2= 1.2D+00
+ Vector   12  Occ=2.000000D+00  E=-6.249315D-01
+              MO Center= -2.9D-01,  6.6D-01, -4.2D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.348499  1 C  px                 7      0.257744  1 C  px         
-    21      0.232960  4 H  s                 23     -0.228230  5 H  s          
-     5     -0.208509  1 C  pz                22      0.164004  4 H  s          
-    24     -0.160782  5 H  s                  9     -0.154905  1 C  pz         
+     3      0.349862  1 C  px                 7      0.256153  1 C  px         
+    21      0.234504  4 H  s                 23     -0.228551  5 H  s          
+     5     -0.210934  1 C  pz                22      0.162954  4 H  s          
+    24     -0.160459  5 H  s                  9     -0.155913  1 C  pz         
 
- Vector   13  Occ=2.000000D+00  E=-4.268147D-01
-              MO Center=  2.4D-01, -5.8D-01,  2.8D-01, r^2= 3.6D+00
+ Vector   13  Occ=2.000000D+00  E=-4.247985D-01
+              MO Center=  2.4D-01, -5.5D-01,  2.9D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.464511  6 Cl py                36      0.436855  6 Cl py         
-    28     -0.221066  6 Cl py                 8     -0.176770  1 C  py         
-    17      0.164842  2 F  py         
+    32      0.461800  6 Cl py                36      0.438015  6 Cl py         
+    28     -0.219824  6 Cl py                 8     -0.175995  1 C  py         
+    17      0.169785  2 F  py         
 
- Vector   14  Occ=2.000000D+00  E=-4.035796D-01
-              MO Center=  3.6D-01, -1.4D+00,  3.1D-01, r^2= 1.5D+00
+ Vector   14  Occ=2.000000D+00  E=-4.028313D-01
+              MO Center=  3.6D-01, -1.4D+00,  3.2D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.495192  6 Cl pz                37      0.486566  6 Cl pz         
-    31      0.261321  6 Cl px                35      0.256868  6 Cl px         
-    29     -0.233412  6 Cl pz         
+    33      0.504708  6 Cl pz                37      0.498811  6 Cl pz         
+    29     -0.238179  6 Cl pz                31      0.239124  6 Cl px         
+    35      0.236333  6 Cl px         
 
- Vector   15  Occ=2.000000D+00  E=-4.023337D-01
-              MO Center=  3.6D-01, -1.4D+00,  3.0D-01, r^2= 1.4D+00
+ Vector   15  Occ=2.000000D+00  E=-4.017112D-01
+              MO Center=  3.6D-01, -1.4D+00,  3.1D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.498448  6 Cl px                35      0.489634  6 Cl px         
-    33     -0.274592  6 Cl pz                37     -0.269706  6 Cl pz         
-    27     -0.234759  6 Cl px         
+    31      0.507202  6 Cl px                35      0.500925  6 Cl px         
+    33     -0.252747  6 Cl pz                37     -0.249752  6 Cl pz         
+    27     -0.239175  6 Cl px         
 
- Vector   16  Occ=2.000000D+00  E=-3.764970D-01
-              MO Center=  6.7D-02,  2.8D+00,  7.6D-01, r^2= 5.1D-01
+ Vector   16  Occ=2.000000D+00  E=-3.799781D-01
+              MO Center=  7.1D-02,  2.8D+00,  7.6D-01, r^2= 5.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.548602  2 F  px                12      0.440005  2 F  px         
-    18     -0.317466  2 F  pz                14     -0.254633  2 F  pz         
+    16      0.553112  2 F  px                12      0.444024  2 F  px         
+    18     -0.308252  2 F  pz                14     -0.247659  2 F  pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.718128D-01
-              MO Center=  7.3D-02,  2.7D+00,  7.5D-01, r^2= 8.8D-01
+ Vector   17  Occ=2.000000D+00  E=-3.752366D-01
+              MO Center=  7.7D-02,  2.7D+00,  7.5D-01, r^2= 8.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.484369  2 F  pz                14      0.386941  2 F  pz         
-    16      0.313084  2 F  px                12      0.251611  2 F  px         
-    20      0.245887  3 H  s                 17     -0.227123  2 F  py         
-     6     -0.192527  1 C  s                 13     -0.191759  2 F  py         
+    18      0.475470  2 F  pz                14      0.380291  2 F  pz         
+    16      0.300149  2 F  px                17     -0.258443  2 F  py         
+    20      0.255765  3 H  s                 12      0.241466  2 F  px         
+    13     -0.217071  2 F  py                 6     -0.203474  1 C  s          
 
- Vector   18  Occ=2.000000D+00  E=-3.429196D-01
-              MO Center=  1.1D-01,  2.1D+00,  6.6D-01, r^2= 3.2D+00
+ Vector   18  Occ=2.000000D+00  E=-3.460633D-01
+              MO Center=  1.2D-01,  2.0D+00,  6.6D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.523182  2 F  py                13      0.420735  2 F  py         
-    36     -0.260120  6 Cl py                32     -0.223437  6 Cl py         
-    18      0.220371  2 F  pz                 6      0.205640  1 C  s          
-    14      0.173911  2 F  pz         
+    17      0.508814  2 F  py                13      0.409315  2 F  py         
+    36     -0.270137  6 Cl py                18      0.242038  2 F  pz         
+    32     -0.233159  6 Cl py                 6      0.190658  1 C  s          
+    14      0.191184  2 F  pz         
 
- Vector   19  Occ=0.000000D+00  E= 1.143279D-01
-              MO Center= -1.1D-01,  4.9D-01, -1.1D-01, r^2= 2.3D+00
+ Vector   19  Occ=0.000000D+00  E= 1.068782D-01
+              MO Center= -1.3D-01,  5.7D-01, -1.2D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.731621  1 C  py                 4      0.408246  1 C  py         
-    36      0.393301  6 Cl py                32      0.229681  6 Cl py         
-     7     -0.182787  1 C  px                34      0.151800  6 Cl s          
-     9     -0.150791  1 C  pz         
+     8      0.717709  1 C  py                 4      0.409957  1 C  py         
+    36      0.369128  6 Cl py                32      0.222091  6 Cl py         
+     7     -0.185951  1 C  px                 9     -0.157137  1 C  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.020984D-01
-              MO Center= -4.4D-01,  5.6D-01, -6.8D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 3.013539D-01
+              MO Center= -4.4D-01,  5.5D-01, -6.8D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.092084  1 C  s                 22     -1.365081  4 H  s          
-    24     -1.361163  5 H  s                  9     -0.542866  1 C  pz         
-    20     -0.286071  3 H  s                  7     -0.284332  1 C  px         
-     8     -0.190219  1 C  py                 1     -0.150150  1 C  s          
+     6      2.096208  1 C  s                 22     -1.371652  4 H  s          
+    24     -1.373793  5 H  s                  9     -0.540247  1 C  pz         
+     7     -0.276295  1 C  px                20     -0.269171  3 H  s          
+     8     -0.251617  1 C  py         
 
- Vector   21  Occ=0.000000D+00  E= 3.473897D-01
-              MO Center= -4.5D-01,  5.7D-01, -6.8D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.457320D-01
+              MO Center= -4.4D-01,  5.7D-01, -6.8D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.545722  4 H  s                 24     -1.550569  5 H  s          
-     7     -1.247397  1 C  px                 9      0.724163  1 C  pz         
-     3     -0.258052  1 C  px                 8     -0.166785  1 C  py         
-     5      0.150287  1 C  pz         
+    22      1.550012  4 H  s                 24     -1.548075  5 H  s          
+     7     -1.241283  1 C  px                 9      0.723199  1 C  pz         
+     3     -0.259643  1 C  px                 8     -0.165909  1 C  py         
+     5      0.151385  1 C  pz         
 
- Vector   22  Occ=0.000000D+00  E= 4.472311D-01
+ Vector   22  Occ=0.000000D+00  E= 4.468195D-01
               MO Center=  2.5D-01,  1.2D+00,  6.6D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.587671  3 H  s                  9     -1.300031  1 C  pz         
-     6     -1.209260  1 C  s                  8     -0.686389  1 C  py         
-     7     -0.671586  1 C  px                24     -0.471290  5 H  s          
-    22     -0.445867  4 H  s                 15     -0.297548  2 F  s          
-    17      0.263702  2 F  py                 5     -0.187054  1 C  pz         
+    20      2.693099  3 H  s                  9     -1.347192  1 C  pz         
+     6     -1.303068  1 C  s                  7     -0.701626  1 C  px         
+     8     -0.680403  1 C  py                24     -0.478607  5 H  s          
+    22     -0.449294  4 H  s                 15     -0.286627  2 F  s          
+    17      0.254359  2 F  py                 5     -0.180958  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.345184D-01
+ Vector   23  Occ=0.000000D+00  E= 7.329879D-01
               MO Center=  4.5D-01, -1.7D+00,  3.9D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.727294  6 Cl s                 34     -1.622326  6 Cl s          
-    26     -0.404779  6 Cl s                 32     -0.377992  6 Cl py         
-    36      0.319107  6 Cl py                 6     -0.243768  1 C  s          
+    30      1.731059  6 Cl s                 34     -1.619589  6 Cl s          
+    26     -0.406907  6 Cl s                 32     -0.360889  6 Cl py         
+    36      0.311501  6 Cl py                 6     -0.273635  1 C  s          
 
- Vector   24  Occ=0.000000D+00  E= 8.167374D-01
-              MO Center=  1.9D-01, -8.7D-01,  1.5D-01, r^2= 2.8D+00
+ Vector   24  Occ=0.000000D+00  E= 8.152287D-01
+              MO Center=  1.6D-01, -8.0D-01,  1.2D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.902853  6 Cl pz                37     -0.790969  6 Cl pz         
-     9     -0.655309  1 C  pz                32      0.397894  6 Cl py         
-    31      0.374571  6 Cl px                36     -0.371256  6 Cl py         
-    19      0.332285  3 H  s                 35     -0.324743  6 Cl px         
-     8     -0.320233  1 C  py                 5      0.292912  1 C  pz         
+    33      0.885329  6 Cl pz                37     -0.773222  6 Cl pz         
+     9     -0.743274  1 C  pz                32      0.399924  6 Cl py         
+    36     -0.368658  6 Cl py                 8     -0.353117  1 C  py         
+    19      0.350307  3 H  s                 31      0.344894  6 Cl px         
+     5      0.311589  1 C  pz                 7     -0.309017  1 C  px         
 
- Vector   25  Occ=0.000000D+00  E= 8.261330D-01
-              MO Center=  2.7D-01, -9.4D-01,  2.2D-01, r^2= 2.7D+00
+ Vector   25  Occ=0.000000D+00  E= 8.262324D-01
+              MO Center=  2.7D-01, -8.9D-01,  2.1D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.967096  6 Cl px                35     -0.865732  6 Cl px         
-     7     -0.572686  1 C  px                33     -0.470830  6 Cl pz         
-    37      0.423897  6 Cl pz                27     -0.281922  6 Cl px         
-     3      0.269131  1 C  px                 9      0.267257  1 C  pz         
-    23     -0.265832  5 H  s                 21      0.254936  4 H  s          
+    31      0.963448  6 Cl px                35     -0.862338  6 Cl px         
+     7     -0.614601  1 C  px                33     -0.450459  6 Cl pz         
+    37      0.405631  6 Cl pz                 3      0.280928  1 C  px         
+    27     -0.280980  6 Cl px                23     -0.277254  5 H  s          
+     9      0.265716  1 C  pz                21      0.259749  4 H  s          
 
- Vector   26  Occ=0.000000D+00  E= 9.096802D-01
-              MO Center=  1.5D-01, -7.5D-01,  8.4D-02, r^2= 3.3D+00
+ Vector   26  Occ=0.000000D+00  E= 9.110151D-01
+              MO Center=  1.7D-01, -7.9D-01,  1.1D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.176167  6 Cl py                32     -0.991026  6 Cl py         
-    34      0.756597  6 Cl s                  8      0.626320  1 C  py         
-    30     -0.617589  6 Cl s                 35     -0.372345  6 Cl px         
-    37     -0.347513  6 Cl pz                31      0.325330  6 Cl px         
-    33      0.307184  6 Cl pz                21     -0.279708  4 H  s          
+    36      1.128095  6 Cl py                32     -0.976817  6 Cl py         
+    34      0.693528  6 Cl s                  8      0.610494  1 C  py         
+    30     -0.578703  6 Cl s                 37     -0.414970  6 Cl pz         
+    35     -0.395463  6 Cl px                33      0.375872  6 Cl pz         
+    31      0.354119  6 Cl px                28      0.273400  6 Cl py         
 
- Vector   27  Occ=0.000000D+00  E= 9.380181D-01
-              MO Center=  2.2D-02,  2.9D-01,  1.2D-02, r^2= 3.2D+00
+ Vector   27  Occ=0.000000D+00  E= 9.313836D-01
+              MO Center=  1.5D-02,  2.8D-01,  1.4D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.246861  1 C  px                 3     -0.642448  1 C  px         
-    35     -0.632525  6 Cl px                31      0.542221  6 Cl px         
-     9     -0.511358  1 C  pz                23      0.455936  5 H  s          
-    21     -0.385821  4 H  s                 37      0.277991  6 Cl pz         
-     5      0.268810  1 C  pz                33     -0.239182  6 Cl pz         
+     7      1.212424  1 C  px                35     -0.635636  6 Cl px         
+     3     -0.628547  1 C  px                31      0.556459  6 Cl px         
+     9     -0.516890  1 C  pz                23      0.448151  5 H  s          
+    21     -0.384517  4 H  s                 37      0.293831  6 Cl pz         
+     5      0.276182  1 C  pz                33     -0.258267  6 Cl pz         
 
- Vector   28  Occ=0.000000D+00  E= 9.443840D-01
-              MO Center= -1.3D-01,  5.7D-02, -1.6D-01, r^2= 3.2D+00
+ Vector   28  Occ=0.000000D+00  E= 9.352953D-01
+              MO Center= -1.1D-01,  3.6D-02, -1.5D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.312706  1 C  pz                37     -0.672134  6 Cl pz         
-     5     -0.657910  1 C  pz                33      0.584547  6 Cl pz         
-     7      0.521273  1 C  px                19     -0.416871  3 H  s          
-     8      0.379604  1 C  py                21      0.280288  4 H  s          
-    20     -0.278667  3 H  s                  3     -0.276533  1 C  px         
+     9      1.294802  1 C  pz                37     -0.648930  6 Cl pz         
+     5     -0.633646  1 C  pz                33      0.579551  6 Cl pz         
+     7      0.550227  1 C  px                19     -0.389098  3 H  s          
+    36     -0.348991  6 Cl py                 8      0.316804  1 C  py         
+    21      0.286002  4 H  s                  3     -0.280521  1 C  px         
 
 
  center of mass
  --------------
- x =   0.30203790 y =   0.39423489 z =   0.60219974
+ x =   0.30394102 y =   0.39995966 z =   0.60792191
 
  moments of inertia (a.u.)
  ------------------
-         870.085072062393          68.475558593931          -7.080655785822
-          68.475558593931          53.072063974986         -67.749243869541
-          -7.080655785822         -67.749243869541         853.757170133728
+         875.137497579428          68.922911960616          -7.385142976181
+          68.922911960616          53.807417915871         -68.022828625368
+          -7.385142976181         -68.022828625368         858.409285101682
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.42   1.99  0.43  1.46  1.16  1.38
+    1 C    6     6.40   1.99  0.44  1.46  1.15  1.36
     2 F    9     9.79   1.98  0.42  2.47  1.58  3.34
-    3 H    1     0.65   0.48  0.17
+    3 H    1     0.66   0.50  0.16
     4 H    1     0.71   0.48  0.23
     5 H    1     0.71   0.48  0.23
-    6 Cl  17    17.71   2.00  1.96  5.91  1.07  2.94  0.95  2.88
+    6 Cl  17    17.73   2.00  1.96  5.91  1.07  2.94  0.96  2.90
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -35231,19 +27202,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.869625      0.000000      9.361980
-     1   0 1 0     -1.556766      0.000000     14.451178
-     1   0 0 1     -1.912538      0.000000     19.008303
+     1   1 0 0     -0.900504      0.000000      9.422551
+     1   0 1 0     -1.445338      0.000000     14.624642
+     1   0 0 1     -1.952670      0.000000     19.188191
 
-     2   2 0 0    -19.606197      0.000000     15.005742
-     2   1 1 0      0.694155      0.000000    -29.761294
-     2   1 0 1     -0.461273      0.000000      9.601871
-     2   0 2 0    -48.074200      0.000000    408.691427
-     2   0 1 1     -5.424365      0.000000     38.594983
-     2   0 0 2    -21.265831      0.000000     31.629175
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -19.611849      0.000000     15.094099
+     2   1 1 0      0.708545      0.000000    -29.909301
+     2   1 0 1     -0.480825      0.000000      9.838135
+     2   0 2 0    -48.152776      0.000000    410.947113
+     2   0 1 1     -5.443272      0.000000     38.877892
+     2   0 0 2    -21.294641      0.000000     32.082043
 
                               NWChem Gradients Module
                               -----------------------
@@ -35260,42 +27228,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.372889   1.399086  -0.402929    0.015568   0.064381   0.042706
-   2 F       0.128124   5.380005   1.446926    0.002598   0.003655   0.006156
-   3 H       0.373665   2.263978   1.081955   -0.027658  -0.037346  -0.057797
-   4 H       0.614933   1.287421  -2.150031   -0.001098  -0.010343   0.005927
-   5 H      -2.314026   0.891045  -0.462712    0.008711  -0.010188   0.000817
-   6 Cl      0.692448  -2.753284   0.584373    0.001879  -0.010159   0.002191
+   1 C      -0.383471   1.448972  -0.409355    0.026551   0.075622   0.065171
+   2 F       0.134803   5.387770   1.462164    0.004000   0.003387   0.007278
+   3 H       0.364307   2.241606   1.058379   -0.040812  -0.046958  -0.082408
+   4 H       0.612662   1.274054  -2.140835   -0.002495  -0.013179   0.007750
+   5 H      -2.302247   0.877764  -0.462776    0.011346  -0.011884   0.000215
+   6 Cl      0.696201  -2.761914   0.590004    0.001409  -0.006989   0.001994
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     6
- neb: final energy  -595.62931089705978     
+ neb: final energy  -595.62294884750861     
  neb: running bead                     7
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.41125970    1.28857645   -0.48710542     2.000
+     2    0.29611418    5.47297918    1.76087447     1.720
+     3    0.26214329    2.32878838    0.91082159     1.300
+     4    0.57620772    1.16965567   -2.23426150     1.300
+     5   -2.34721063    0.77812903   -0.56317128     1.300
+     6    0.74626166   -2.56987728    0.71042310     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     19,     0 )       0
+    2 (     27,     0 )       0
+    3 (      8,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     27,     0 )       0
+ number of -cosmo- surface points =      110
+ molecular surface =    104.825 angstrom**2
+ molecular volume  =     64.943 angstrom**3
+ G(cav/disp)       =      1.384 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -35304,31 +27298,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.38999674    1.23204247   -0.46845122     2.000
-     2    0.29239624    5.46343885    1.75165206     1.720
-     3    0.26629531    2.35864023    0.92634557     1.300
-     4    0.57571469    1.17960794   -2.24088050     1.300
-     5   -2.35777673    0.79154509   -0.56898231     1.300
-     6    0.73562375   -2.55702314    0.69789736     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   182 )     182
-    2 (     28,   463 )     463
-    3 (      5,    27 )      27
-    4 (     14,   157 )     157
-    5 (     14,   152 )     152
-    6 (     27,   462 )     462
- number of -cosmo- surface points =      110
- molecular surface =     90.461 angstrom**2
- molecular volume  =     55.831 angstrom**3
- G(cav/disp)       =      1.312 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -35364,7 +27333,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at      77.8s
+ Forming initial guess at      73.6s
 
 
  Loading old vectors from job with title :
@@ -35372,7 +27341,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at      77.8s
+ Starting SCF solution at      73.6s
 
 
 
@@ -35386,45 +27355,1482 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.871D+04 #integrals = 1.766D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6371182883  4.88D-02  1.62D-02     76.5
-                 2     -595.6373792628  3.30D-03  2.60D-03     76.5
-                 3     -595.6373848321  7.07D-04  5.90D-04     76.6
-                 4     -595.6373858366  1.52D-04  1.29D-04     76.7
-                 5     -595.6373860660  3.17D-05  2.67D-05     76.8
-                 6     -595.6373861132  5.92D-06  4.72D-06     76.8
-                 7     -595.6373861052  1.19D-06  8.77D-07     76.9
-                 8     -595.6373860870  5.23D-07  2.83D-07     77.0
+                 1     -595.6320095099  3.56D-02  1.35D-02     73.7
+                 2     -595.6321200947  1.39D-03  8.91D-04     73.8
+                 3     -595.6321207473  2.79D-04  2.32D-04     74.0
+                 4     -595.6321207748  6.24D-05  5.32D-05     74.3
+                 5     -595.6321207771  1.40D-05  1.20D-05     74.5
+                 6     -595.6321207899  3.09D-06  2.62D-06     74.6
+                 7     -595.6321207840  6.82D-07  5.83D-07     74.7
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6373860870
- (electrostatic) solvation energy =       595.6373860870 (******** kcal/mol)
+                 sol phase energy =      -595.6321207840
+ (electrostatic) solvation energy =       595.6321207840 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.637386086972
-      One-electron energy =  -1002.554904074523
-      Two-electron energy =    319.239369298958
- Nuclear repulsion energy =     81.271902164188
-             COSMO energy =      6.406246524405
+         Total SCF energy =   -595.632120783976
+      One-electron energy =  -1001.827738857906
+      Two-electron energy =    318.859383679335
+ Nuclear repulsion energy =     80.868203723845
+             COSMO energy =      6.468030670750
+
+        Time for solution =      1.1s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0484
+    2  -25.8212
+    3  -11.2367
+    4  -10.4384
+    5   -7.9018
+    6   -7.8998
+    7   -7.8997
+    8   -1.2491
+    9   -1.0402
+   10   -0.9352
+   11   -0.6434
+   12   -0.6186
+   13   -0.4396
+   14   -0.4181
+   15   -0.4172
+   16   -0.3567
+   17   -0.3543
+   18   -0.3362
+   19    0.1147
+   20    0.3035
+   21    0.3463
+   22    0.4821
+   23    0.7293
+   24    0.8092
+   25    0.8178
+   26    0.8897
+   27    0.9358
+   28    0.9407
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.249073D+00
+              MO Center=  1.6D-01,  2.9D+00,  9.3D-01, r^2= 3.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.823615  2 F  s                 10     -0.252415  2 F  s          
+    11      0.229407  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.040210D+00
+              MO Center=  2.0D-01, -7.3D-01,  1.7D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.480403  6 Cl s                 34      0.421600  6 Cl s          
+    26     -0.388038  6 Cl s                  6      0.339460  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.352375D-01
+              MO Center= -4.6D-02,  1.1D-01, -8.0D-02, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.546774  1 C  s                 34     -0.346675  6 Cl s          
+    30     -0.311774  6 Cl s                 26      0.262536  6 Cl s          
+     2      0.196816  1 C  s                  1     -0.182941  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.433542D-01
+              MO Center= -1.7D-01,  8.3D-01, -9.3D-02, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.322620  1 C  pz                19      0.253471  3 H  s          
+     9      0.252008  1 C  pz                 4      0.192478  1 C  py         
+     3      0.186658  1 C  px         
+
+ Vector   12  Occ=2.000000D+00  E=-6.186411D-01
+              MO Center= -2.9D-01,  5.7D-01, -4.6D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.338525  1 C  px                 7      0.251163  1 C  px         
+    21      0.236290  4 H  s                 23     -0.220816  5 H  s          
+     5     -0.218676  1 C  pz                22      0.167590  4 H  s          
+     9     -0.165166  1 C  pz                24     -0.159412  5 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-4.395758D-01
+              MO Center=  2.7D-01, -8.3D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.479168  6 Cl py                36      0.439352  6 Cl py         
+    28     -0.227620  6 Cl py                 8     -0.173864  1 C  py         
+
+ Vector   14  Occ=2.000000D+00  E=-4.180835D-01
+              MO Center=  3.9D-01, -1.3D+00,  3.7D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.557320  6 Cl pz                37      0.534339  6 Cl pz         
+    29     -0.261275  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.171974D-01
+              MO Center=  3.8D-01, -1.3D+00,  3.6D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.557479  6 Cl px                35      0.535038  6 Cl px         
+    27     -0.261227  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.566526D-01
+              MO Center=  1.6D-01,  2.9D+00,  9.3D-01, r^2= 4.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.568670  2 F  px                12      0.451689  2 F  px         
+    18     -0.291975  2 F  pz                14     -0.232235  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.543290D-01
+              MO Center=  1.6D-01,  2.9D+00,  9.2D-01, r^2= 6.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.523092  2 F  pz                14      0.412770  2 F  pz         
+    16      0.295073  2 F  px                12      0.233851  2 F  px         
+    17     -0.211004  2 F  py                13     -0.175674  2 F  py         
+    20      0.174307  3 H  s          
+
+ Vector   18  Occ=2.000000D+00  E=-3.362243D-01
+              MO Center=  1.6D-01,  2.6D+00,  8.5D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.549741  2 F  py                13      0.446750  2 F  py         
+     6      0.283309  1 C  s                 20     -0.264143  3 H  s          
+    18      0.216351  2 F  pz                 9      0.174873  1 C  pz         
+    14      0.174101  2 F  pz                36     -0.151834  6 Cl py         
+
+ Vector   19  Occ=0.000000D+00  E= 1.147464D-01
+              MO Center= -8.9D-02,  2.8D-01, -1.2D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.753277  1 C  py                36      0.470032  6 Cl py         
+     4      0.374767  1 C  py                 6     -0.252493  1 C  s          
+    32      0.251112  6 Cl py                34      0.219842  6 Cl s          
+     7     -0.218386  1 C  px                 9     -0.206809  1 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 3.035115D-01
+              MO Center= -4.8D-01,  4.9D-01, -7.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.064302  1 C  s                 24     -1.391767  5 H  s          
+    22     -1.369886  4 H  s                  9     -0.595999  1 C  pz         
+     7     -0.322410  1 C  px                20     -0.200818  3 H  s          
+     8     -0.199619  1 C  py         
+
+ Vector   21  Occ=0.000000D+00  E= 3.463388D-01
+              MO Center= -4.6D-01,  5.1D-01, -7.4D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.552140  4 H  s                 24     -1.543882  5 H  s          
+     7     -1.252880  1 C  px                 9      0.725155  1 C  pz         
+     3     -0.254269  1 C  px                 8     -0.164315  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 4.821476D-01
+              MO Center=  1.9D-01,  1.2D+00,  5.6D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.634948  3 H  s                  6     -1.307089  1 C  s          
+     9     -1.254984  1 C  pz                 8     -0.845838  1 C  py         
+     7     -0.624847  1 C  px                24     -0.430439  5 H  s          
+    22     -0.394584  4 H  s                 15     -0.328377  2 F  s          
+    17      0.310850  2 F  py                 5     -0.178653  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.292918D-01
+              MO Center=  4.9D-01, -1.6D+00,  4.9D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.715460  6 Cl s                 34     -1.634579  6 Cl s          
+    32     -0.400909  6 Cl py                26     -0.397630  6 Cl s          
+    36      0.320043  6 Cl py                 6     -0.252401  1 C  s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.092131D-01
+              MO Center=  2.3D-01, -8.7D-01,  2.2D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.902462  6 Cl pz                37     -0.786817  6 Cl pz         
+     9     -0.562502  1 C  pz                32      0.492072  6 Cl py         
+    36     -0.473041  6 Cl py                 8     -0.382022  1 C  py         
+    19      0.321438  3 H  s                 31      0.316287  6 Cl px         
+    35     -0.267015  6 Cl px                29     -0.263516  6 Cl pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.177896D-01
+              MO Center=  3.1D-01, -9.7D-01,  2.8D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.005974  6 Cl px                35     -0.906849  6 Cl px         
+     7     -0.494500  1 C  px                33     -0.455299  6 Cl pz         
+    37      0.414690  6 Cl pz                27     -0.292342  6 Cl px         
+    23     -0.247558  5 H  s                  3      0.239228  1 C  px         
+    21      0.224661  4 H  s                  9      0.198783  1 C  pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.897276D-01
+              MO Center=  1.3D-01, -5.9D-01,  8.4D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.127156  6 Cl py                34      0.900309  6 Cl s          
+    32     -0.861744  6 Cl py                 8      0.813465  1 C  py         
+    30     -0.679529  6 Cl s                 37     -0.541017  6 Cl pz         
+    33      0.450286  6 Cl pz                35     -0.447104  6 Cl px         
+    31      0.362627  6 Cl px                 4     -0.357108  1 C  py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.358084D-01
+              MO Center= -1.2D-02,  3.6D-01, -2.8D-02, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.273567  1 C  px                 3     -0.651306  1 C  px         
+    35     -0.608564  6 Cl px                 9     -0.539456  1 C  pz         
+    31      0.486046  6 Cl px                23      0.470395  5 H  s          
+    21     -0.406600  4 H  s                  5      0.284403  1 C  pz         
+    37      0.267672  6 Cl pz                 8      0.215648  1 C  py         
+
+ Vector   28  Occ=0.000000D+00  E= 9.406567D-01
+              MO Center= -1.5D-01,  9.7D-02, -1.8D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.323703  1 C  pz                 5     -0.655047  1 C  pz         
+    37     -0.590593  6 Cl pz                 7      0.529488  1 C  px         
+    33      0.481458  6 Cl pz                 8      0.470118  1 C  py         
+    19     -0.410769  3 H  s                 36     -0.410152  6 Cl py         
+    32      0.320075  6 Cl py                21      0.303692  4 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.36622060 y =   0.49115514 z =   0.73270483
+
+ moments of inertia (a.u.)
+ ------------------
+         859.301914087602          55.588924008133         -12.612199506715
+          55.588924008133          68.425973586644         -85.951711654676
+         -12.612199506715         -85.951711654676         830.622650313608
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.49   1.99  0.42  1.48  1.19  1.41
+    2 F    9     9.83   1.98  0.42  2.47  1.58  3.38
+    3 H    1     0.66   0.48  0.18
+    4 H    1     0.71   0.48  0.23
+    5 H    1     0.71   0.48  0.23
+    6 Cl  17    17.60   2.00  1.96  5.91  1.08  2.95  0.94  2.77
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.988191      0.000000     11.375058
+     1   0 1 0     -2.383007      0.000000     17.576931
+     1   0 0 1     -2.307093      0.000000     23.115819
+
+     2   2 0 0    -19.595778      0.000000     17.181502
+     2   1 1 0     -0.345004      0.000000    -21.738604
+     2   1 0 1     -0.803209      0.000000     15.180735
+     2   0 2 0    -48.895390      0.000000    399.213497
+     2   0 1 1     -7.448916      0.000000     51.001699
+     2   0 0 2    -22.238401      0.000000     44.048339
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.411260   1.288576  -0.487105    0.025197   0.079167   0.067071
+   2 F       0.296114   5.472979   1.760874   -0.000114   0.003624   0.000930
+   3 H       0.262143   2.328788   0.910822   -0.026025  -0.058820  -0.060772
+   4 H       0.576208   1.169656  -2.234261   -0.005212  -0.008020   0.007565
+   5 H      -2.347211   0.778129  -0.563171    0.010390  -0.008073   0.001573
+   6 Cl      0.746262  -2.569877   0.710423   -0.004237  -0.007878  -0.016368
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     7
+ neb: final energy  -595.63212078397589     
+ neb: running bead                     8
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.42710847    1.13274687   -0.56296043     2.000
+     2    0.46014439    5.55955906    2.06313529     1.720
+     3    0.16005647    2.40268068    0.76018240     1.300
+     4    0.52860094    1.07485169   -2.32677809     1.300
+     5   -2.38903318    0.67766241   -0.66491214     1.300
+     6    0.78959637   -2.37924929    0.82891393     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     29,     0 )       0
+    3 (      7,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     25,     0 )       0
+ number of -cosmo- surface points =      108
+ molecular surface =    104.092 angstrom**2
+ molecular volume  =     64.305 angstrom**3
+ G(cav/disp)       =      1.380 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at      74.9s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at      74.9s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.6434706111  3.93D-02  1.37D-02     75.0
+                 2     -595.6436205333  2.07D-03  1.71D-03     75.1
+                 3     -595.6436219056  4.45D-04  3.91D-04     75.3
+                 4     -595.6436219680  9.87D-05  8.74D-05     75.5
+                 5     -595.6436219704  2.20D-05  1.95D-05     75.7
+                 6     -595.6436219690  4.91D-06  4.35D-06     75.9
+                 7     -595.6436219705  1.10D-06  9.77D-07     76.0
+                 8     -595.6436219685  2.54D-07  2.22D-07     76.1
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.6436219685
+ (electrostatic) solvation energy =       595.6436219685 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.643621968499
+      One-electron energy =  -1002.610728049980
+      Two-electron energy =    319.184197823779
+ Nuclear repulsion energy =     81.330118268674
+             COSMO energy =      6.452789989028
+
+        Time for solution =      1.2s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0643
+    2  -25.8118
+    3  -11.2285
+    4  -10.4552
+    5   -7.9188
+    6   -7.9161
+    7   -7.9161
+    8   -1.2389
+    9   -1.0610
+   10   -0.9275
+   11   -0.6277
+   12   -0.6132
+   13   -0.4596
+   14   -0.4281
+   15   -0.4263
+   16   -0.3485
+   17   -0.3478
+   18   -0.3318
+   19    0.1328
+   20    0.3051
+   21    0.3450
+   22    0.4860
+   23    0.7288
+   24    0.8070
+   25    0.8130
+   26    0.8749
+   27    0.9390
+   28    0.9464
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.238867D+00
+              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 3.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.825930  2 F  s                 10     -0.252890  2 F  s          
+    11      0.229574  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.060961D+00
+              MO Center=  2.3D-01, -7.2D-01,  2.2D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.494076  6 Cl s                 34      0.416854  6 Cl s          
+    26     -0.395984  6 Cl s                  6      0.331487  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.275188D-01
+              MO Center= -7.2D-02,  1.4D-01, -1.3D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.568002  1 C  s                 34     -0.338714  6 Cl s          
+    30     -0.301159  6 Cl s                 26      0.251426  6 Cl s          
+     2      0.191135  1 C  s                  1     -0.184705  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.276752D-01
+              MO Center= -1.5D-01,  7.5D-01, -1.4D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.317974  1 C  pz                 9      0.259734  1 C  pz         
+    19      0.249241  3 H  s                  4      0.212108  1 C  py         
+     8      0.172407  1 C  py         
+
+ Vector   12  Occ=2.000000D+00  E=-6.132228D-01
+              MO Center= -3.2D-01,  4.8D-01, -4.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.342945  1 C  px                 7      0.266283  1 C  px         
+    23     -0.225304  5 H  s                 21      0.222643  4 H  s          
+     5     -0.191620  1 C  pz                24     -0.163779  5 H  s          
+    22      0.158879  4 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-4.595603D-01
+              MO Center=  2.6D-01, -7.8D-01,  2.7D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.459316  6 Cl py                36      0.393940  6 Cl py         
+    28     -0.217506  6 Cl py                 8     -0.189081  1 C  py         
+     4     -0.167009  1 C  py         
+
+ Vector   14  Occ=2.000000D+00  E=-4.281072D-01
+              MO Center=  4.0D-01, -1.2D+00,  4.3D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.464770  6 Cl pz                37      0.433542  6 Cl pz         
+    31      0.270384  6 Cl px                35      0.252839  6 Cl px         
+    32      0.224641  6 Cl py                29     -0.216580  6 Cl pz         
+    36      0.210101  6 Cl py         
+
+ Vector   15  Occ=2.000000D+00  E=-4.262972D-01
+              MO Center=  3.9D-01, -1.2D+00,  4.0D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.492934  6 Cl px                35      0.461049  6 Cl px         
+    33     -0.309746  6 Cl pz                37     -0.288629  6 Cl pz         
+    27     -0.229534  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.485270D-01
+              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.587658  2 F  px                12      0.465828  2 F  px         
+    18     -0.260048  2 F  pz                14     -0.206403  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.477789D-01
+              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.536199  2 F  pz                14      0.423689  2 F  pz         
+    16      0.258352  2 F  px                17     -0.244673  2 F  py         
+    12      0.204385  2 F  px                13     -0.197233  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.317605D-01
+              MO Center=  2.3D-01,  2.7D+00,  1.0D+00, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.544329  2 F  py                13      0.443879  2 F  py         
+    20     -0.331714  3 H  s                  6      0.311523  1 C  s          
+    18      0.229234  2 F  pz                14      0.187363  2 F  pz         
+     9      0.180470  1 C  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 1.328234D-01
+              MO Center= -4.0D-02,  6.6D-02, -8.6D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.767090  1 C  py                36      0.563392  6 Cl py         
+     6     -0.470784  1 C  s                  4      0.337921  1 C  py         
+    34      0.321031  6 Cl s                  9     -0.274711  1 C  pz         
+    32      0.267077  6 Cl py                 7     -0.257198  1 C  px         
+    37     -0.218784  6 Cl pz                35     -0.190647  6 Cl px         
+
+ Vector   20  Occ=0.000000D+00  E= 3.051269D-01
+              MO Center= -5.4D-01,  4.4D-01, -7.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.041657  1 C  s                 24     -1.432623  5 H  s          
+    22     -1.328985  4 H  s                  9     -0.619812  1 C  pz         
+     7     -0.395178  1 C  px                20     -0.186576  3 H  s          
+    30      0.157821  6 Cl s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.449766D-01
+              MO Center= -4.2D-01,  4.7D-01, -8.1D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.599503  4 H  s                 24     -1.481401  5 H  s          
+     7     -1.246301  1 C  px                 9      0.750230  1 C  pz         
+     3     -0.246042  1 C  px                 8     -0.165880  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 4.859734D-01
+              MO Center=  1.1D-01,  1.2D+00,  4.4D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.426701  3 H  s                  6     -1.177617  1 C  s          
+     9     -1.112579  1 C  pz                 8     -0.917091  1 C  py         
+     7     -0.511228  1 C  px                22     -0.373502  4 H  s          
+    24     -0.374978  5 H  s                 15     -0.295700  2 F  s          
+    17      0.296661  2 F  py                 5     -0.182002  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.288398D-01
+              MO Center=  5.3D-01, -1.6D+00,  5.7D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.696197  6 Cl s                 34     -1.652052  6 Cl s          
+    32     -0.431988  6 Cl py                26     -0.387487  6 Cl s          
+    36      0.316890  6 Cl py                 6     -0.216074  1 C  s          
+     8     -0.185515  1 C  py                33      0.185127  6 Cl pz         
+    31      0.154841  6 Cl px         
+
+ Vector   24  Occ=0.000000D+00  E= 8.070020D-01
+              MO Center=  3.0D-01, -9.0D-01,  3.1D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.884998  6 Cl pz                37     -0.773754  6 Cl pz         
+    32      0.578169  6 Cl py                36     -0.562414  6 Cl py         
+     9     -0.400291  1 C  pz                 8     -0.353044  1 C  py         
+    31      0.347275  6 Cl px                35     -0.295640  6 Cl px         
+    19      0.292845  3 H  s                 29     -0.257350  6 Cl pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.130423D-01
+              MO Center=  3.4D-01, -9.6D-01,  3.3D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.007810  6 Cl px                35     -0.914236  6 Cl px         
+    33     -0.497346  6 Cl pz                37      0.454192  6 Cl pz         
+     7     -0.386076  1 C  px                27     -0.291893  6 Cl px         
+    23     -0.224795  5 H  s                 21      0.219584  4 H  s          
+     3      0.210691  1 C  px                 9      0.198607  1 C  pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.748817D-01
+              MO Center=  1.5D-01, -5.6D-01,  1.1D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.158958  6 Cl py                34      1.108750  6 Cl s          
+     8      0.931785  1 C  py                32     -0.799650  6 Cl py         
+    30     -0.774743  6 Cl s                 37     -0.636605  6 Cl pz         
+    35     -0.521548  6 Cl px                33      0.480747  6 Cl pz         
+    31      0.386448  6 Cl px                 4     -0.374555  1 C  py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.389880D-01
+              MO Center= -7.1D-02,  3.4D-01, -3.2D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.202963  1 C  px                 9     -0.764789  1 C  pz         
+     3     -0.618627  1 C  px                35     -0.560146  6 Cl px         
+    21     -0.461782  4 H  s                 23      0.441206  5 H  s          
+    31      0.407711  6 Cl px                 5      0.388589  1 C  pz         
+    37      0.371959  6 Cl pz                33     -0.274722  6 Cl pz         
+
+ Vector   28  Occ=0.000000D+00  E= 9.464308D-01
+              MO Center= -1.2D-01,  1.2D-01, -2.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.217757  1 C  pz                 7      0.699578  1 C  px         
+     8      0.645646  1 C  py                 5     -0.599648  1 C  pz         
+    37     -0.496207  6 Cl pz                36     -0.460262  6 Cl py         
+    19     -0.444053  3 H  s                 33      0.363628  6 Cl pz         
+     3     -0.355993  1 C  px                32      0.337152  6 Cl py         
+
+
+ center of mass
+ --------------
+ x =   0.42780100 y =   0.58274191 z =   0.85776663
+
+ moments of inertia (a.u.)
+ ------------------
+         849.003273371512          40.768734503593         -18.976264852269
+          40.768734503593          85.867426549942        -105.677035669505
+         -18.976264852269        -105.677035669505         806.029299090676
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.59   1.99  0.39  1.50  1.21  1.49
+    2 F    9     9.84   1.98  0.42  2.47  1.58  3.39
+    3 H    1     0.68   0.47  0.21
+    4 H    1     0.72   0.48  0.24
+    5 H    1     0.72   0.48  0.24
+    6 Cl  17    17.45   2.00  1.96  5.91  1.09  2.95  0.92  2.62
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -1.056442      0.000000     13.301411
+     1   0 1 0     -3.104106      0.000000     20.540470
+     1   0 0 1     -2.583325      0.000000     27.050484
+
+     2   2 0 0    -19.661858      0.000000     19.611503
+     2   1 1 0     -1.385184      0.000000    -12.482253
+     2   1 0 1     -1.183442      0.000000     21.593591
+     2   0 2 0    -49.138929      0.000000    389.498435
+     2   0 1 1     -9.296171      0.000000     64.752622
+     2   0 0 2    -23.278958      0.000000     58.324844
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.427108   1.132747  -0.562960    0.008386   0.068995   0.023332
+   2 F       0.460144   5.559559   2.063135   -0.002990   0.005312  -0.001036
+   3 H       0.160056   2.402681   0.760182   -0.012079  -0.048317  -0.034185
+   4 H       0.528601   1.074852  -2.326778   -0.001221  -0.006419   0.007484
+   5 H      -2.389033   0.677662  -0.664912    0.005085  -0.005577   0.001859
+   6 Cl      0.789596  -2.379249   0.828914    0.002818  -0.013994   0.002545
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     8
+ neb: final energy  -595.64362196849925     
+ neb: running bead                     9
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.46008580    1.00793243   -0.63835817     2.000
+     2    0.62110482    5.64700492    2.36591902     1.720
+     3    0.06065904    2.46440272    0.60911350     1.300
+     4    0.49361725    0.95833547   -2.42183866     1.300
+     5   -2.43153164    0.57571045   -0.76721208     1.300
+     6    0.83849285   -2.18513456    0.94995734     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     20,     0 )       0
+    2 (     29,     0 )       0
+    3 (      7,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      111
+ molecular surface =    105.424 angstrom**2
+ molecular volume  =     64.902 angstrom**3
+ G(cav/disp)       =      1.387 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at      76.3s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at      76.3s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.6505829757  1.69D-02  7.03D-03     76.3
+                 2     -595.6506092323  8.35D-04  7.12D-04     76.5
+                 3     -595.6506094409  1.80D-04  1.58D-04     76.7
+                 4     -595.6506094500  3.93D-05  3.48D-05     76.9
+                 5     -595.6506094518  8.60D-06  7.63D-06     77.1
+                 6     -595.6506094556  1.88D-06  1.67D-06     77.2
+                 7     -595.6506094525  4.12D-07  3.59D-07     77.3
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.6506094525
+ (electrostatic) solvation energy =       595.6506094525 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.650609452471
+      One-electron energy =  -1003.110885584543
+      Two-electron energy =    319.353604043461
+ Nuclear repulsion energy =     81.607477294272
+             COSMO energy =      6.499194794339
+
+        Time for solution =      1.0s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0752
+    2  -25.8097
+    3  -11.2272
+    4  -10.4673
+    5   -7.9310
+    6   -7.9279
+    7   -7.9279
+    8   -1.2356
+    9   -1.0799
+   10   -0.9211
+   11   -0.6175
+   12   -0.6101
+   13   -0.4788
+   14   -0.4348
+   15   -0.4333
+   16   -0.3465
+   17   -0.3462
+   18   -0.3315
+   19    0.1503
+   20    0.3053
+   21    0.3420
+   22    0.4545
+   23    0.7279
+   24    0.8064
+   25    0.8090
+   26    0.8653
+   27    0.9439
+   28    0.9536
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.235590D+00
+              MO Center=  3.3D-01,  3.0D+00,  1.2D+00, r^2= 3.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.829064  2 F  s                 10     -0.253333  2 F  s          
+    11      0.229556  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.079944D+00
+              MO Center=  2.4D-01, -6.8D-01,  2.6D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.500224  6 Cl s                 34      0.407803  6 Cl s          
+    26     -0.398739  6 Cl s                  6      0.327692  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.210877D-01
+              MO Center= -9.3D-02,  1.4D-01, -1.6D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.577917  1 C  s                 34     -0.339972  6 Cl s          
+    30     -0.297916  6 Cl s                 26      0.247087  6 Cl s          
+     2      0.185676  1 C  s                  1     -0.184329  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.175405D-01
+              MO Center= -1.9D-01,  6.7D-01, -1.6D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.283677  1 C  pz                19      0.243469  3 H  s          
+     9      0.239045  1 C  pz                 4      0.231032  1 C  py         
+     8      0.196319  1 C  py                 3      0.156406  1 C  px         
+
+ Vector   12  Occ=2.000000D+00  E=-6.101332D-01
+              MO Center= -2.9D-01,  3.9D-01, -5.1D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.327460  1 C  px                 7      0.262401  1 C  px         
+    21      0.225370  4 H  s                 23     -0.210788  5 H  s          
+     5     -0.207196  1 C  pz                 9     -0.168043  1 C  pz         
+    22      0.161250  4 H  s                 24     -0.152977  5 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-4.788293D-01
+              MO Center=  2.6D-01, -6.9D-01,  2.8D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.428016  6 Cl py                36      0.341763  6 Cl py         
+    28     -0.201980  6 Cl py                 8     -0.198062  1 C  py         
+    33     -0.186967  6 Cl pz                 4     -0.183233  1 C  py         
+    31     -0.158198  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-4.348397D-01
+              MO Center=  4.1D-01, -1.0D+00,  4.8D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.451975  6 Cl pz                37      0.415275  6 Cl pz         
+    32      0.288891  6 Cl py                36      0.265847  6 Cl py         
+    31      0.230756  6 Cl px                35      0.212091  6 Cl px         
+    29     -0.209722  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.332926D-01
+              MO Center=  4.0D-01, -1.1D+00,  4.4D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.502389  6 Cl px                35      0.462728  6 Cl px         
+    33     -0.293494  6 Cl pz                37     -0.269920  6 Cl pz         
+    27     -0.232994  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.464667D-01
+              MO Center=  3.3D-01,  3.0D+00,  1.3D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.523232  2 F  px                12      0.414742  2 F  px         
+    18     -0.362130  2 F  pz                14     -0.286989  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.462313D-01
+              MO Center=  3.3D-01,  3.0D+00,  1.3D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.436786  2 F  pz                16      0.363690  2 F  px         
+    14      0.345832  2 F  pz                17     -0.304495  2 F  py         
+    12      0.288189  2 F  px                13     -0.242160  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.315115D-01
+              MO Center=  3.0D-01,  2.8D+00,  1.2D+00, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.517724  2 F  py                13      0.419184  2 F  py         
+    20     -0.343654  3 H  s                  6      0.302273  1 C  s          
+    18      0.285759  2 F  pz                14      0.231920  2 F  pz         
+     9      0.162601  1 C  pz                 8      0.161198  1 C  py         
+
+ Vector   19  Occ=0.000000D+00  E= 1.503039D-01
+              MO Center= -6.7D-03, -5.6D-02, -5.0D-02, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.759866  1 C  py                 6     -0.672494  1 C  s          
+    36      0.621448  6 Cl py                34      0.418601  6 Cl s          
+     9     -0.348636  1 C  pz                 4      0.305801  1 C  py         
+    37     -0.306307  6 Cl pz                 7     -0.294016  1 C  px         
+    32      0.264807  6 Cl py                35     -0.250428  6 Cl px         
+
+ Vector   20  Occ=0.000000D+00  E= 3.052967D-01
+              MO Center= -5.2D-01,  4.0D-01, -8.1D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.019367  1 C  s                 24     -1.385098  5 H  s          
+    22     -1.348168  4 H  s                  9     -0.653537  1 C  pz         
+     7     -0.379392  1 C  px                20     -0.220687  3 H  s          
+    30      0.171848  6 Cl s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.419673D-01
+              MO Center= -4.8D-01,  4.0D-01, -8.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.542166  4 H  s                 24     -1.507482  5 H  s          
+     7     -1.257032  1 C  px                 9      0.725506  1 C  pz         
+     3     -0.246244  1 C  px                 8     -0.161471  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 4.545215D-01
+              MO Center=  3.6D-02,  1.3D+00,  3.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.195492  3 H  s                  6     -1.000050  1 C  s          
+     9     -0.975120  1 C  pz                 8     -0.938047  1 C  py         
+     7     -0.436586  1 C  px                24     -0.375755  5 H  s          
+    22     -0.361776  4 H  s                 17      0.243960  2 F  py         
+    15     -0.227226  2 F  s                  5     -0.176117  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.279210D-01
+              MO Center=  5.6D-01, -1.4D+00,  6.5D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.694165  6 Cl s                 34     -1.689040  6 Cl s          
+    32     -0.428072  6 Cl py                26     -0.381913  6 Cl s          
+    36      0.281917  6 Cl py                33      0.221658  6 Cl pz         
+     8     -0.211120  1 C  py                31      0.177390  6 Cl px         
+     6     -0.163385  1 C  s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.063943D-01
+              MO Center=  3.5D-01, -9.2D-01,  4.0D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.892197  6 Cl pz                37     -0.796557  6 Cl pz         
+    32      0.651692  6 Cl py                36     -0.628306  6 Cl py         
+    31      0.315574  6 Cl px                 8     -0.272959  1 C  py         
+    35     -0.273879  6 Cl px                 9     -0.272261  1 C  pz         
+    29     -0.258113  6 Cl pz                19      0.252896  3 H  s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.090251D-01
+              MO Center=  3.7D-01, -9.4D-01,  4.0D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.029817  6 Cl px                35     -0.944121  6 Cl px         
+    33     -0.492315  6 Cl pz                37      0.453389  6 Cl pz         
+     7     -0.308025  1 C  px                27     -0.297346  6 Cl px         
+    23     -0.212425  5 H  s                 21      0.197208  4 H  s          
+     3      0.185769  1 C  px                32      0.177111  6 Cl py         
+
+ Vector   26  Occ=0.000000D+00  E= 8.652739D-01
+              MO Center=  2.1D-01, -6.2D-01,  2.0D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.264454  6 Cl s                 36      1.211753  6 Cl py         
+     8      0.919473  1 C  py                30     -0.838578  6 Cl s          
+    32     -0.796118  6 Cl py                37     -0.735557  6 Cl pz         
+    35     -0.567088  6 Cl px                33      0.514430  6 Cl pz         
+    31      0.389464  6 Cl px                 9     -0.357824  1 C  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.438540D-01
+              MO Center= -8.1D-02,  3.5D-01, -8.5D-02, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.265946  1 C  px                 9     -0.712484  1 C  pz         
+     3     -0.651912  1 C  px                35     -0.570947  6 Cl px         
+    23      0.464041  5 H  s                 21     -0.460076  4 H  s          
+    31      0.378524  6 Cl px                 5      0.367424  1 C  pz         
+    37      0.323433  6 Cl pz                33     -0.216492  6 Cl pz         
+
+ Vector   28  Occ=0.000000D+00  E= 9.536010D-01
+              MO Center= -1.7D-01,  1.4D-01, -3.1D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.220917  1 C  pz                 8      0.791891  1 C  py         
+     5     -0.611310  1 C  pz                 7      0.592619  1 C  px         
+    19     -0.481316  3 H  s                 37     -0.473494  6 Cl pz         
+    36     -0.443805  6 Cl py                 4     -0.370188  1 C  py         
+    33      0.307917  6 Cl pz                 3     -0.299382  1 C  px         
+
+
+ center of mass
+ --------------
+ x =   0.48858965 y =   0.68121246 z =   0.98429417
+
+ moments of inertia (a.u.)
+ ------------------
+         843.188923444489          26.746611343237         -26.829836924652
+          26.746611343237         107.022374290419        -125.985924373002
+         -26.829836924652        -125.985924373002         784.552887869196
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.66   1.99  0.38  1.52  1.22  1.55
+    2 F    9     9.85   1.98  0.42  2.47  1.58  3.40
+    3 H    1     0.70   0.45  0.25
+    4 H    1     0.72   0.47  0.24
+    5 H    1     0.72   0.47  0.24
+    6 Cl  17    17.35   2.00  1.96  5.91  1.10  2.97  0.90  2.52
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -1.162022      0.000000     15.206552
+     1   0 1 0     -3.623997      0.000000     23.721800
+     1   0 0 1     -2.875474      0.000000     31.032460
+
+     2   2 0 0    -19.766034      0.000000     22.853892
+     2   1 1 0     -2.372294      0.000000     -3.141029
+     2   1 0 1     -1.639402      0.000000     29.235589
+     2   0 2 0    -49.672012      0.000000    381.588500
+     2   0 1 1    -11.131032      0.000000     79.832812
+     2   0 0 2    -24.472075      0.000000     74.989220
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.460086   1.007932  -0.638358    0.000364   0.032662   0.008049
+   2 F       0.621105   5.647005   2.365919    0.000132   0.008577   0.002640
+   3 H       0.060659   2.464403   0.609114   -0.004949  -0.026930  -0.015304
+   4 H       0.493617   0.958335  -2.421839    0.000171  -0.003090   0.002121
+   5 H      -2.431532   0.575710  -0.767212    0.002742  -0.003363   0.001055
+   6 Cl      0.838493  -2.185135   0.949957    0.001540  -0.007856   0.001440
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     9
+ neb: final energy  -595.65060945247103     
+ neb: sum0a,sum0b,sum0,sum0_old=  0.12344744417567827        9.4795187638517200E-002   9.4795187638517200E-002  0.12344744417567827                         1 T  0.10000000000000002     
+ neb: imax,Gmax=                   99   8.4436234068082025E-002
+
+ neb: Path Energy #                    4
+ neb: ----------------------------
+ neb:                     1  -595.76451116536055     
+ neb:                     2  -595.75035301472951     
+ neb:                     3  -595.71077601737568     
+ neb:                     4  -595.66232184908210     
+ neb:                     5  -595.62943890699250     
+ neb:                     6  -595.62294884750861     
+ neb:                     7  -595.63212078397589     
+ neb:                     8  -595.64362196849925     
+ neb:                     9  -595.65060945247103     
+ neb:                    10  -595.64853155068727     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.596E+03                                                *                           
+ neb:   :                                              *                  *                 
+ neb:   :                                                                                   
+ neb:   :                                                                          *       *
+ neb:   :                                                                                  *
+ neb:   :                                    *                                              
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                           *                                                       
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                 *                                                                 
+ neb:   :                                                                                   
+ neb: -0.596E+03 *                                                                          
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.550E+01                            0.100E+02
+ neb:                                            Path
+
+ XYZ FILE for bead_list:bead                                              
+ ------------------------------------------
+                    6
+energy=   -595.764511
+C          -0.129967    1.217025    0.011417
+F          -0.349175    2.621331   -0.010145
+H           0.429645    0.964579    0.895286
+H           0.422060    0.933614   -0.867230
+H          -1.081276    0.715716    0.024032
+Cl          0.244232   -1.971061   -0.001723
+                    6
+energy=   -595.750353
+C          -0.149704    1.152185   -0.036708
+F          -0.260525    2.651703    0.150432
+H           0.384640    0.992519    0.828601
+H           0.399044    0.881073   -0.924544
+H          -1.110767    0.665086   -0.035203
+Cl          0.272829   -1.861362    0.069060
+                    6
+energy=   -595.710776
+C          -0.167754    1.070873   -0.086149
+F          -0.174446    2.694530    0.309668
+H           0.339577    1.029669    0.764103
+H           0.378602    0.827705   -0.980909
+H          -1.140393    0.613296   -0.091744
+Cl          0.299932   -1.754869    0.136669
+                    6
+energy=   -595.662322
+C          -0.182367    0.972584   -0.133996
+F          -0.092162    2.747870    0.465238
+H           0.293609    1.077556    0.700311
+H           0.360529    0.776256   -1.033868
+H          -1.168412    0.563204   -0.143999
+Cl          0.324321   -1.656266    0.197952
+                    6
+energy=   -595.629439
+C          -0.193141    0.867086   -0.177168
+F          -0.011195    2.802212    0.618956
+H           0.244739    1.132134    0.633001
+H           0.342978    0.726081   -1.084054
+H          -1.194364    0.514486   -0.194061
+Cl          0.346501   -1.560794    0.254965
+                    6
+energy=   -595.622949
+C          -0.202924    0.766763   -0.216621
+F           0.071335    2.851084    0.773744
+H           0.192783    1.186206    0.560070
+H           0.324207    0.674200   -1.132881
+H          -1.218296    0.464492   -0.244890
+Cl          0.368414   -1.461542    0.312217
+                    6
+energy=   -595.632121
+C          -0.217629    0.681885   -0.257765
+F           0.156697    2.896175    0.931814
+H           0.138720    1.232341    0.481986
+H           0.304916    0.618955   -1.182320
+H          -1.242090    0.411768   -0.298017
+Cl          0.394905   -1.359920    0.375940
+                    6
+energy=   -595.643622
+C          -0.226016    0.599424   -0.297906
+F           0.243498    2.941991    1.091764
+H           0.084698    1.271443    0.402271
+H           0.279723    0.568787   -1.231277
+H          -1.264221    0.358603   -0.351856
+Cl          0.417836   -1.259044    0.438642
+                    6
+energy=   -595.650609
+C          -0.243467    0.533375   -0.337804
+F           0.328674    2.988265    1.251990
+H           0.032099    1.304105    0.322329
+H           0.261211    0.507129   -1.281581
+H          -1.286711    0.304653   -0.405991
+Cl          0.443711   -1.156323    0.502696
+                    6
+energy=   -595.648532
+C          -0.260082    0.465317   -0.381633
+F           0.414123    3.040166    1.412717
+H          -0.019845    1.332382    0.243257
+H           0.240698    0.451436   -1.331036
+H          -1.309431    0.250979   -0.459095
+Cl          0.470054   -1.059075    0.567428
+
+      
+     NEB Method
+     algorithm      =         3 (QN Fixed Point - Damped Verlet)
+     maxiter        =        10
+     nbeads         =        10
+     nhist          =        10
+     natoms         =         6
+     system type    =         0
+     stepsize       = 0.100E+00
+     trust          = 0.100E+00
+     kbeads         = 0.100E+00
+     Gmax tolerance = 0.450E-03
+     Grms tolerance = 0.300E-03
+     Xmax tolerance = 0.180E-03
+     Xrms tolerance = 0.120E-03
+     First Replica  = frozen
+     Last Replica   = frozen
+      
+
+     Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
+     ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
+@neb    4    -595.667643    -595.629439    -595.764511    -595.622949  0.08444  0.02295  0.00542  0.00354     77.8
+                                                                    
+
+ it,converged=                    4 F
+ neb: iteration #                    5
+ neb: using fixed point
+ neb: |<s|s>|,<g|s>=   7.7450966008255601E-002  0.18145483372453772     
+ neb: taking fixed point step, running internal beads
+ neb: running bead                     2
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.28507344    2.18944014   -0.07005613     2.000
+     2   -0.49032102    4.99903993    0.28460059     1.720
+     3    0.72943188    1.86306023    1.56765098     1.300
+     4    0.75070941    1.66771967   -1.75055589     1.300
+     5   -2.10117529    1.25985342   -0.07107542     1.300
+     6    0.51868496   -3.51086195    0.13701682     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     24,     0 )       0
+    3 (     13,     0 )       0
+    4 (     14,     0 )       0
+    5 (     14,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      111
+ molecular surface =    106.867 angstrom**2
+ molecular volume  =     65.896 angstrom**3
+ G(cav/disp)       =      1.394 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at      78.1s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at      78.2s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.7517046088  3.40D-02  9.94D-03     78.2
+                 2     -595.7517813364  6.20D-04  2.06D-04     78.3
+                 3     -595.7517814039  5.59D-05  2.66D-05     78.5
+                 4     -595.7517814054  6.97D-06  3.28D-06     78.7
+                 5     -595.7517814014  9.46D-07  4.13D-07     78.8
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.7517814014
+ (electrostatic) solvation energy =       595.7517814014 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.751781401378
+      One-electron energy =  -1000.810685617610
+      Two-electron energy =    317.865707999368
+ Nuclear repulsion energy =     80.584464460961
+             COSMO energy =      6.608731755904
 
         Time for solution =      0.7s
 
@@ -35433,242 +28839,236 @@ File balance: exchanges=     0  moved=     0  time=   0.0
              -----------------
 
               1      
-    1 -104.0515
-    2  -25.8196
-    3  -11.2314
-    4  -10.4417
-    5   -7.9052
-    6   -7.9030
-    7   -7.9030
-    8   -1.2473
-    9   -1.0431
-   10   -0.9275
-   11   -0.6310
-   12   -0.6112
-   13   -0.4449
-   14   -0.4195
-   15   -0.4177
-   16   -0.3547
-   17   -0.3527
-   18   -0.3332
-   19    0.1253
-   20    0.3038
-   21    0.3457
-   22    0.4850
-   23    0.7313
-   24    0.8098
-   25    0.8181
-   26    0.8875
-   27    0.9426
-   28    0.9509
+    1 -103.9770
+    2  -26.0934
+    3  -11.2241
+    4  -10.3660
+    5   -7.8289
+    6   -7.8288
+    7   -7.8288
+    8   -1.5041
+    9   -0.9530
+   10   -0.9312
+   11   -0.6528
+   12   -0.6371
+   13   -0.5915
+   14   -0.5125
+   15   -0.5122
+   16   -0.3672
+   17   -0.3670
+   18   -0.3639
+   19    0.2937
+   20    0.3199
+   21    0.3622
+   22    0.3771
+   23    0.7349
+   24    0.8627
+   25    0.8655
+   26    0.8702
+   27    0.9423
+   28    0.9551
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.247337D+00
-              MO Center=  1.5D-01,  2.9D+00,  9.2D-01, r^2= 3.9D-01
+ Vector    9  Occ=2.000000D+00  E=-9.530461D-01
+              MO Center=  1.4D-01, -8.3D-01,  4.7D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.822883  2 F  s                 10     -0.252357  2 F  s          
-    11      0.229529  2 F  s          
+    34      0.452349  6 Cl s                 30      0.449671  6 Cl s          
+    26     -0.375945  6 Cl s                  6      0.328066  1 C  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.043130D+00
-              MO Center=  2.1D-01, -7.8D-01,  1.8D-01, r^2= 1.6D+00
+ Vector   10  Occ=2.000000D+00  E=-9.312064D-01
+              MO Center=  6.7D-03,  1.6D-01,  2.9D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.491114  6 Cl s                 34      0.426377  6 Cl s          
-    26     -0.395678  6 Cl s                  6      0.325965  1 C  s          
+     6      0.480871  1 C  s                 34     -0.339330  6 Cl s          
+    30     -0.324007  6 Cl s                 26      0.273996  6 Cl s          
+    15     -0.211882  2 F  s                  2      0.175418  1 C  s          
+     1     -0.165790  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.275169D-01
-              MO Center= -6.1D-02,  1.5D-01, -1.0D-01, r^2= 2.2D+00
+ Vector   11  Occ=2.000000D+00  E=-6.528148D-01
+              MO Center= -1.8D-01,  1.7D+00,  7.3D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.560375  1 C  s                 34     -0.336325  6 Cl s          
-    30     -0.298276  6 Cl s                 26      0.251164  6 Cl s          
-     2      0.195987  1 C  s                  1     -0.185129  1 C  s          
+    18      0.291783  2 F  pz                14      0.270210  2 F  pz         
+     5      0.254477  1 C  pz                 9      0.218156  1 C  pz         
+    16      0.193576  2 F  px                12      0.178532  2 F  px         
+    19      0.166912  3 H  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.310027D-01
-              MO Center= -1.5D-01,  8.2D-01, -7.7D-02, r^2= 1.4D+00
+ Vector   12  Occ=2.000000D+00  E=-6.370629D-01
+              MO Center= -2.4D-01,  1.8D+00, -2.3D-02, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.322800  1 C  pz                 9      0.260049  1 C  pz         
-    19      0.249470  3 H  s                  4      0.189356  1 C  py         
-     3      0.173157  1 C  px         
+    16      0.336680  2 F  px                12      0.310998  2 F  px         
+     3      0.236713  1 C  px                 7      0.235979  1 C  px         
+    18     -0.202160  2 F  pz                14     -0.186718  2 F  pz         
 
- Vector   12  Occ=2.000000D+00  E=-6.111783D-01
-              MO Center= -2.9D-01,  5.5D-01, -4.5D-01, r^2= 1.3D+00
+ Vector   13  Occ=2.000000D+00  E=-5.914585D-01
+              MO Center= -2.1D-01,  2.2D+00,  1.2D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.339640  1 C  px                 7      0.258712  1 C  px         
-    21      0.230326  4 H  s                 23     -0.222557  5 H  s          
-     5     -0.206495  1 C  pz                22      0.167826  4 H  s          
-    24     -0.163153  5 H  s                  9     -0.158050  1 C  pz         
+    17      0.462445  2 F  py                13      0.388632  2 F  py         
+     4     -0.249732  1 C  py                18      0.194803  2 F  pz         
+    14      0.169132  2 F  pz                 8     -0.164624  1 C  py         
 
- Vector   13  Occ=2.000000D+00  E=-4.449041D-01
-              MO Center=  2.6D-01, -8.1D-01,  2.6D-01, r^2= 2.5D+00
+ Vector   14  Occ=2.000000D+00  E=-5.125412D-01
+              MO Center= -2.9D-01,  1.8D+00,  1.3D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.477003  6 Cl py                36      0.428556  6 Cl py         
-    28     -0.226440  6 Cl py                 8     -0.180208  1 C  py         
+    16      0.454471  2 F  px                12      0.385437  2 F  px         
+     3     -0.276302  1 C  px                24      0.211072  5 H  s          
+    23      0.194019  5 H  s                 19     -0.159137  3 H  s          
 
- Vector   14  Occ=2.000000D+00  E=-4.194654D-01
-              MO Center=  3.8D-01, -1.3D+00,  3.7D-01, r^2= 1.5D+00
+ Vector   15  Occ=2.000000D+00  E=-5.122327D-01
+              MO Center= -9.3D-02,  1.8D+00, -1.1D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.489010  6 Cl pz                37      0.464795  6 Cl pz         
-    31      0.268473  6 Cl px                35      0.255391  6 Cl px         
-    29     -0.228859  6 Cl pz                32      0.152366  6 Cl py         
+    18      0.438424  2 F  pz                14      0.372335  2 F  pz         
+     5     -0.273446  1 C  pz                22      0.215634  4 H  s          
+    21      0.198128  4 H  s                 19     -0.151019  3 H  s          
 
- Vector   15  Occ=2.000000D+00  E=-4.176618D-01
-              MO Center=  3.7D-01, -1.3D+00,  3.5D-01, r^2= 1.4D+00
+ Vector   16  Occ=2.000000D+00  E=-3.671730D-01
+              MO Center=  2.7D-01, -1.8D+00,  7.2D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.498947  6 Cl px                35      0.474443  6 Cl px         
-    33     -0.291335  6 Cl pz                37     -0.276832  6 Cl pz         
-    27     -0.233267  6 Cl px         
+    37      0.564473  6 Cl pz                33      0.534880  6 Cl pz         
+    29     -0.255972  6 Cl pz         
 
- Vector   16  Occ=2.000000D+00  E=-3.546997D-01
-              MO Center=  1.5D-01,  2.9D+00,  9.2D-01, r^2= 4.4D-01
+ Vector   17  Occ=2.000000D+00  E=-3.670112D-01
+              MO Center=  2.7D-01, -1.8D+00,  7.2D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.563394  2 F  px                12      0.447805  2 F  px         
-    18     -0.301650  2 F  pz                14     -0.239943  2 F  pz         
+    35      0.564422  6 Cl px                31      0.535095  6 Cl px         
+    27     -0.256045  6 Cl px         
 
- Vector   17  Occ=2.000000D+00  E=-3.526851D-01
-              MO Center=  1.6D-01,  2.9D+00,  9.2D-01, r^2= 5.8D-01
+ Vector   18  Occ=2.000000D+00  E=-3.638914D-01
+              MO Center=  2.7D-01, -1.8D+00,  7.4D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.524502  2 F  pz                14      0.414231  2 F  pz         
-    16      0.305902  2 F  px                12      0.242660  2 F  px         
-    17     -0.193887  2 F  py                13     -0.161898  2 F  py         
-    20      0.160080  3 H  s          
+    36      0.577031  6 Cl py                32      0.553348  6 Cl py         
+    28     -0.264089  6 Cl py         
 
- Vector   18  Occ=2.000000D+00  E=-3.332272D-01
-              MO Center=  1.5D-01,  2.5D+00,  8.4D-01, r^2= 1.6D+00
+ Vector   19  Occ=0.000000D+00  E= 2.937303D-01
+              MO Center= -8.5D-02,  1.2D+00,  1.1D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.552402  2 F  py                13      0.449450  2 F  py         
-     6      0.291723  1 C  s                 20     -0.268953  3 H  s          
-    18      0.201407  2 F  pz                 9      0.184930  1 C  pz         
-    14      0.162537  2 F  pz                36     -0.150096  6 Cl py         
+     6      1.152618  1 C  s                 20     -1.055947  3 H  s          
+     8     -0.960798  1 C  py                24     -0.561197  5 H  s          
+    22     -0.538351  4 H  s                 15      0.428561  2 F  s          
+    17     -0.345853  2 F  py                 4     -0.309800  1 C  py         
+     7      0.269400  1 C  px                 9      0.242324  1 C  pz         
 
- Vector   19  Occ=0.000000D+00  E= 1.252574D-01
-              MO Center= -6.4D-02,  1.9D-01, -9.5D-02, r^2= 2.4D+00
+ Vector   20  Occ=0.000000D+00  E= 3.198681D-01
+              MO Center= -3.0D-01,  8.7D-01, -4.0D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.768383  1 C  py                36      0.507603  6 Cl py         
-     4      0.370014  1 C  py                 6     -0.334276  1 C  s          
-    32      0.260746  6 Cl py                34      0.249414  6 Cl s          
-     7     -0.215242  1 C  px                 9     -0.203963  1 C  pz         
-    37     -0.151130  6 Cl pz         
+     6      1.919409  1 C  s                 22     -1.165942  4 H  s          
+    24     -1.132003  5 H  s                  9     -0.433244  1 C  pz         
+    17      0.313651  2 F  py                15     -0.292387  2 F  s          
+     7     -0.239460  1 C  px                20     -0.239358  3 H  s          
+    30      0.200017  6 Cl s                 13      0.175735  2 F  py         
 
- Vector   20  Occ=0.000000D+00  E= 3.037936D-01
-              MO Center= -4.8D-01,  5.1D-01, -7.3D-01, r^2= 2.9D+00
+ Vector   21  Occ=0.000000D+00  E= 3.621824D-01
+              MO Center= -3.6D-01,  7.8D-01, -4.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.041367  1 C  s                 24     -1.385516  5 H  s          
-    22     -1.357555  4 H  s                  9     -0.614711  1 C  pz         
-     7     -0.348079  1 C  px                20     -0.205551  3 H  s          
+    24     -1.507607  5 H  s                 22      1.464480  4 H  s          
+     7     -1.200376  1 C  px                 9      0.668597  1 C  pz         
+     3     -0.278084  1 C  px                 8     -0.168825  1 C  py         
+     5      0.156173  1 C  pz         
 
- Vector   21  Occ=0.000000D+00  E= 3.457245D-01
-              MO Center= -4.5D-01,  5.2D-01, -7.4D-01, r^2= 2.7D+00
+ Vector   22  Occ=0.000000D+00  E= 3.771368D-01
+              MO Center=  2.7D-01,  9.9D-01,  6.2D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.544429  4 H  s                 24     -1.515892  5 H  s          
-     7     -1.244836  1 C  px                 9      0.723887  1 C  pz         
-     3     -0.252800  1 C  px                 8     -0.161335  1 C  py         
+    20      1.938007  3 H  s                  9     -1.203075  1 C  pz         
+     6     -0.680921  1 C  s                 22     -0.646549  4 H  s          
+     7     -0.618459  1 C  px                24     -0.595899  5 H  s          
+     8     -0.439211  1 C  py                15      0.300115  2 F  s          
+    17     -0.257570  2 F  py                 5     -0.240682  1 C  pz         
 
- Vector   22  Occ=0.000000D+00  E= 4.850001D-01
-              MO Center=  1.8D-01,  1.2D+00,  5.5D-01, r^2= 2.1D+00
+ Vector   23  Occ=0.000000D+00  E= 7.348802D-01
+              MO Center=  2.5D-01, -1.7D+00,  6.3D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.549081  3 H  s                  6     -1.246283  1 C  s          
-     9     -1.201330  1 C  pz                 8     -0.859591  1 C  py         
-     7     -0.584858  1 C  px                24     -0.403137  5 H  s          
-    22     -0.381529  4 H  s                 15     -0.341774  2 F  s          
-    17      0.321122  2 F  py                 5     -0.183613  1 C  pz         
+    30      1.741988  6 Cl s                 34     -1.600881  6 Cl s          
+    26     -0.417274  6 Cl s                  6     -0.386084  1 C  s          
+     4     -0.278873  1 C  py                 8      0.196274  1 C  py         
+    20      0.169235  3 H  s          
 
- Vector   23  Occ=0.000000D+00  E= 7.312827D-01
-              MO Center=  4.9D-01, -1.7D+00,  4.8D-01, r^2= 2.0D+00
+ Vector   24  Occ=0.000000D+00  E= 8.626564D-01
+              MO Center=  1.8D-01, -1.4D+00,  4.2D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.708826  6 Cl s                 34     -1.640288  6 Cl s          
-    32     -0.421147  6 Cl py                26     -0.394077  6 Cl s          
-    36      0.325141  6 Cl py                 6     -0.222232  1 C  s          
-     8     -0.153577  1 C  py         
+    33      1.128481  6 Cl pz                37     -1.041813  6 Cl pz         
+     9     -0.623968  1 C  pz                29     -0.328088  6 Cl pz         
+    19      0.247412  3 H  s                 20      0.215546  3 H  s          
+    31      0.212726  6 Cl px                21     -0.207691  4 H  s          
+     5      0.205820  1 C  pz                35     -0.196191  6 Cl px         
 
- Vector   24  Occ=0.000000D+00  E= 8.097690D-01
-              MO Center=  2.6D-01, -9.1D-01,  2.5D-01, r^2= 2.6D+00
+ Vector   25  Occ=0.000000D+00  E= 8.655397D-01
+              MO Center=  2.4D-01, -1.5D+00,  6.3D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.895101  6 Cl pz                37     -0.782229  6 Cl pz         
-    32      0.499356  6 Cl py                36     -0.486938  6 Cl py         
-     9     -0.473054  1 C  pz                31      0.384979  6 Cl px         
-     8     -0.346467  1 C  py                35     -0.329408  6 Cl px         
-    19      0.307848  3 H  s                 29     -0.261035  6 Cl pz         
+    31      1.125214  6 Cl px                35     -1.041855  6 Cl px         
+     7     -0.527074  1 C  px                27     -0.326877  6 Cl px         
+    23     -0.236075  5 H  s                 33     -0.229547  6 Cl pz         
+    32      0.225674  6 Cl py                37      0.212270  6 Cl pz         
+    36     -0.206074  6 Cl py                 3      0.170024  1 C  px         
 
- Vector   25  Occ=0.000000D+00  E= 8.180847D-01
-              MO Center=  3.0D-01, -9.9D-01,  2.8D-01, r^2= 2.5D+00
+ Vector   26  Occ=0.000000D+00  E= 8.701519D-01
+              MO Center=  1.8D-01, -1.1D+00,  4.5D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.990560  6 Cl px                35     -0.894682  6 Cl px         
-    33     -0.508866  6 Cl pz                37      0.462386  6 Cl pz         
-     7     -0.434674  1 C  px                27     -0.287577  6 Cl px         
-    23     -0.234816  5 H  s                 21      0.229663  4 H  s          
-     3      0.226606  1 C  px                 9      0.220670  1 C  pz         
+    32      1.032549  6 Cl py                36     -0.918688  6 Cl py         
+     4     -0.485380  1 C  py                 8      0.408111  1 C  py         
+     6     -0.322344  1 C  s                 28     -0.302439  6 Cl py         
+    31     -0.225287  6 Cl px                35      0.203669  6 Cl px         
+    34      0.174421  6 Cl s                 30     -0.164028  6 Cl s          
 
- Vector   26  Occ=0.000000D+00  E= 8.874639D-01
-              MO Center=  1.3D-01, -6.1D-01,  8.3D-02, r^2= 3.3D+00
+ Vector   27  Occ=0.000000D+00  E= 9.423374D-01
+              MO Center= -1.6D-01,  7.5D-01, -1.7D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.179065  6 Cl py                34      0.984147  6 Cl s          
-    32     -0.870914  6 Cl py                 8      0.844262  1 C  py         
-    30     -0.725293  6 Cl s                 37     -0.521460  6 Cl pz         
-    35     -0.453855  6 Cl px                33      0.420706  6 Cl pz         
-    31      0.358260  6 Cl px                 4     -0.351682  1 C  py         
+     9      1.178158  1 C  pz                 7      0.748603  1 C  px         
+     5     -0.605904  1 C  pz                19     -0.499932  3 H  s          
+    33      0.410361  6 Cl pz                37     -0.407746  6 Cl pz         
+     3     -0.399749  1 C  px                23      0.282635  5 H  s          
+    31      0.244800  6 Cl px                35     -0.243528  6 Cl px         
 
- Vector   27  Occ=0.000000D+00  E= 9.426271D-01
-              MO Center= -3.0D-02,  3.4D-01, -5.6D-03, r^2= 2.9D+00
+ Vector   28  Occ=0.000000D+00  E= 9.551120D-01
+              MO Center= -6.9D-02,  9.0D-01,  7.9D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.226738  1 C  px                 9     -0.661697  1 C  pz         
-     3     -0.635121  1 C  px                35     -0.583903  6 Cl px         
-    23      0.452436  5 H  s                 31      0.451755  6 Cl px         
-    21     -0.436858  4 H  s                  5      0.345644  1 C  pz         
-    37      0.326636  6 Cl pz                33     -0.255378  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.508625D-01
-              MO Center= -1.3D-01,  1.1D-01, -2.1D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.282434  1 C  pz                 5     -0.645324  1 C  pz         
-     7      0.643660  1 C  px                37     -0.572039  6 Cl pz         
-     8      0.515914  1 C  py                33      0.447874  6 Cl pz         
-    19     -0.427939  3 H  s                 36     -0.364060  6 Cl py         
-     3     -0.334310  1 C  px                20     -0.290077  3 H  s          
+     7      1.118378  1 C  px                 9     -0.731815  1 C  pz         
+     3     -0.613225  1 C  px                21     -0.479677  4 H  s          
+    23      0.452219  5 H  s                  5      0.398890  1 C  pz         
+    35     -0.346297  6 Cl px                31      0.343430  6 Cl px         
+    37      0.234453  6 Cl pz                33     -0.233099  6 Cl pz         
 
 
  center of mass
  --------------
- x =   0.36340231 y =   0.48598738 z =   0.72710620
+ x =   0.06922274 y =   0.04789567 z =   0.13192549
 
  moments of inertia (a.u.)
  ------------------
-         853.022233831239          53.940653498869         -11.946397608732
-          53.940653498869          67.005199110149         -87.191599699685
-         -11.946397608732         -87.191599699685         824.556418718920
+         977.699085674994         118.002060540852           0.577833763931
+         118.002060540852          26.797361402568          -7.842346065626
+           0.577833763931          -7.842346065626         991.248952662231
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.53   1.99  0.41  1.48  1.20  1.45
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.38
-    3 H    1     0.65   0.47  0.19
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.72   0.48  0.24
-    6 Cl  17    17.55   2.00  1.96  5.91  1.09  2.95  0.93  2.72
+    1 C    6     6.23   1.99  0.39  1.53  1.04  1.29
+    2 F    9     9.46   1.98  0.44  2.45  1.55  3.04
+    3 H    1     0.76   0.51  0.25
+    4 H    1     0.78   0.48  0.29
+    5 H    1     0.78   0.49  0.30
+    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.14
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -35677,19 +29077,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.933981      0.000000     11.281423
-     1   0 1 0     -2.502057      0.000000     17.423604
-     1   0 0 1     -2.231750      0.000000     22.934899
+     1   1 0 0     -0.408372      0.000000      2.073281
+     1   0 1 0      2.196720      0.000000      3.233980
+     1   0 0 1     -0.279580      0.000000      4.216374
 
-     2   2 0 0    -19.602389      0.000000     16.842936
-     2   1 1 0     -0.386738      0.000000    -21.041747
-     2   1 0 1     -0.768638      0.000000     14.731490
-     2   0 2 0    -48.516101      0.000000    396.483495
-     2   0 1 1     -7.412341      0.000000     51.421490
-     2   0 0 2    -22.206846      0.000000     43.414678
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -20.410951      0.000000     12.735486
+     2   1 1 0      2.753371      0.000000    -56.798873
+     2   1 0 1      0.007606      0.000000      0.050759
+     2   0 2 0    -41.567554      0.000000    471.059582
+     2   0 1 1     -0.057954      0.000000      3.618111
+     2   0 0 2    -20.063799      0.000000      6.604603
 
                               NWChem Gradients Module
                               -----------------------
@@ -35706,42 +29103,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.389997   1.232042  -0.468451    0.011386   0.071539   0.035702
-   2 F       0.292396   5.463439   1.751652   -0.000823   0.004428   0.000133
-   3 H       0.266295   2.358640   0.926346   -0.017762  -0.047528  -0.043561
-   4 H       0.575715   1.179608  -2.240880    0.000231  -0.006302   0.003285
-   5 H      -2.357777   0.791545  -0.568982    0.003946  -0.007039   0.001376
-   6 Cl      0.735624  -2.557023   0.697897    0.003022  -0.015098   0.003066
+   1 C      -0.285073   2.189440  -0.070056    0.007438  -0.043145   0.002396
+   2 F      -0.490321   4.999040   0.284601    0.009457   0.031860   0.024469
+   3 H       0.729432   1.863060   1.567651   -0.017414   0.028318  -0.022931
+   4 H       0.750709   1.667720  -1.750556    0.001129  -0.011783  -0.002323
+   5 H      -2.101175   1.259853  -0.071075    0.000081  -0.011618  -0.001895
+   6 Cl      0.518685  -3.510862   0.137017   -0.000691   0.006368   0.000286
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
- neb: finished bead                     7
- neb: final energy  -595.63738608697213     
- neb: running bead                     8
+ neb: finished bead                     2
+ neb: final energy  -595.75178140137768     
+ neb: running bead                     3
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.32066850    2.03771998   -0.16561064     2.000
+     2   -0.32603142    5.07631736    0.58733731     1.720
+     3    0.64609225    1.93044325    1.44868479     1.300
+     4    0.71157262    1.56682436   -1.86106034     1.300
+     5   -2.16047911    1.16176948   -0.18058707     1.300
+     6    0.57177067   -3.30482300    0.26881690     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     17,     0 )       0
+    2 (     23,     0 )       0
+    3 (     12,     0 )       0
+    4 (     14,     0 )       0
+    5 (     14,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      108
+ molecular surface =    107.917 angstrom**2
+ molecular volume  =     66.586 angstrom**3
+ G(cav/disp)       =      1.400 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -35750,31 +29173,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.42193223    1.10756449   -0.55335563     2.000
-     2    0.45809303    5.54587506    2.06014042     1.720
-     3    0.15973104    2.42893114    0.76933883     1.300
-     4    0.53397165    1.06817072   -2.33006990     1.300
-     5   -2.39088870    0.68178842   -0.67279647     1.300
-     6    0.78328173   -2.36407840    0.82432370     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     23,   190 )     190
-    2 (     28,   481 )     481
-    3 (      3,     4 )       4
-    4 (     14,   161 )     161
-    5 (     14,   151 )     151
-    6 (     26,   455 )     455
- number of -cosmo- surface points =      108
- molecular surface =     90.893 angstrom**2
- molecular volume  =     56.167 angstrom**3
- G(cav/disp)       =      1.314 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -35818,7 +29216,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at      79.0s
+ Starting SCF solution at      79.1s
 
 
 
@@ -35831,292 +29229,282 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 110 long, buffer is 108
-rtdb_seq_get: "cosmo:qrawe" is 110 long, buffer is 108
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.845D+04 #integrals = 1.752D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6465289837  3.13D-02  1.22D-02     77.6
-                 2     -595.6466215512  1.59D-03  1.32D-03     77.7
-                 3     -595.6466237347  3.42D-04  2.98D-04     77.8
-                 4     -595.6466241946  7.24D-05  6.28D-05     77.9
-                 5     -595.6466242744  1.47D-05  1.27D-05     77.9
-                 6     -595.6466242433  1.17D-06  6.32D-07     78.0
-                 7     -595.6466243135  7.30D-07  4.57D-07     78.1
+                 1     -595.7133226106  3.60D-02  8.16D-03     79.1
+                 2     -595.7134290634  1.22D-03  5.11D-04     79.2
+                 3     -595.7134293556  1.34D-04  7.74D-05     79.4
+                 4     -595.7134293591  2.12D-05  1.12D-05     79.6
+                 5     -595.7134293608  3.49D-06  1.66D-06     79.8
+                 6     -595.7134293616  5.79D-07  2.73D-07     79.9
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6466243135
- (electrostatic) solvation energy =       595.6466243135 (******** kcal/mol)
+                 sol phase energy =      -595.7134293616
+ (electrostatic) solvation energy =       595.7134293616 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.646624313537
-      One-electron energy =  -1003.245779656853
-      Two-electron energy =    319.508618060577
- Nuclear repulsion energy =     81.658338750956
-             COSMO energy =      6.432198531782
+         Total SCF energy =   -595.713429361646
+      One-electron energy =  -1000.809537917728
+      Two-electron energy =    318.025852200655
+ Nuclear repulsion energy =     80.463157481583
+             COSMO energy =      6.607098873844
 
-        Time for solution =      0.7s
+        Time for solution =      0.9s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0654
-    2  -25.8129
-    3  -11.2250
-    4  -10.4566
-    5   -7.9202
-    6   -7.9174
-    7   -7.9174
-    8   -1.2395
-    9   -1.0631
-   10   -0.9219
-   11   -0.6198
-   12   -0.6084
-   13   -0.4628
-   14   -0.4285
-   15   -0.4266
-   16   -0.3489
-   17   -0.3483
-   18   -0.3313
-   19    0.1401
-   20    0.3063
-   21    0.3456
-   22    0.4856
-   23    0.7299
-   24    0.8084
-   25    0.8135
-   26    0.8739
-   27    0.9434
-   28    0.9551
+    1 -103.9783
+    2  -26.0594
+    3  -11.2304
+    4  -10.3673
+    5   -7.8302
+    6   -7.8301
+    7   -7.8300
+    8   -1.4518
+    9   -0.9606
+   10   -0.9316
+   11   -0.6468
+   12   -0.6112
+   13   -0.5389
+   14   -0.5132
+   15   -0.4998
+   16   -0.3683
+   17   -0.3680
+   18   -0.3631
+   19    0.2335
+   20    0.3093
+   21    0.3581
+   22    0.3788
+   23    0.7354
+   24    0.8569
+   25    0.8614
+   26    0.8903
+   27    0.9363
+   28    0.9513
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.239548D+00
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 3.9D-01
+ Vector    8  Occ=2.000000D+00  E=-1.451839D+00
+              MO Center= -1.7D-01,  2.6D+00,  2.9D-01, r^2= 4.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.825252  2 F  s                 10     -0.252832  2 F  s          
-    11      0.229717  2 F  s          
+    15      0.790488  2 F  s                 10     -0.248633  2 F  s          
+    11      0.237494  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.063149D+00
-              MO Center=  2.3D-01, -7.4D-01,  2.3D-01, r^2= 1.5D+00
+ Vector    9  Occ=2.000000D+00  E=-9.605508D-01
+              MO Center=  1.0D-01, -4.8D-01,  6.1D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.498719  6 Cl s                 34      0.418844  6 Cl s          
-    26     -0.399435  6 Cl s                  6      0.323917  1 C  s          
+    30      0.409322  6 Cl s                 34      0.405786  6 Cl s          
+     6      0.383885  1 C  s                 26     -0.340921  6 Cl s          
 
- Vector   10  Occ=2.000000D+00  E=-9.219240D-01
-              MO Center= -8.4D-02,  1.5D-01, -1.4D-01, r^2= 2.1D+00
+ Vector   10  Occ=2.000000D+00  E=-9.315586D-01
+              MO Center=  6.6D-02, -2.0D-01,  5.3D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.575066  1 C  s                 34     -0.334739  6 Cl s          
-    30     -0.294518  6 Cl s                 26      0.245876  6 Cl s          
-     2      0.190197  1 C  s                  1     -0.185588  1 C  s          
+     6      0.447132  1 C  s                 34     -0.394385  6 Cl s          
+    30     -0.373532  6 Cl s                 26      0.316550  6 Cl s          
+     2      0.165598  1 C  s                 15     -0.161986  2 F  s          
+     1     -0.154734  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.197641D-01
-              MO Center= -1.6D-01,  7.5D-01, -1.1D-01, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-6.468018D-01
+              MO Center= -1.4D-01,  1.4D+00,  5.7D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.302628  1 C  pz                 9      0.252472  1 C  pz         
-    19      0.245889  3 H  s                  4      0.213303  1 C  py         
-     8      0.177177  1 C  py                 3      0.161203  1 C  px         
+     5      0.299810  1 C  pz                 9      0.221934  1 C  pz         
+    19      0.209595  3 H  s                 17     -0.180549  2 F  py         
+     3      0.168812  1 C  px                18      0.164833  2 F  pz         
+    13     -0.159265  2 F  py                14      0.153151  2 F  pz         
 
- Vector   12  Occ=2.000000D+00  E=-6.084075D-01
-              MO Center= -2.9D-01,  4.6D-01, -4.8D-01, r^2= 1.3D+00
+ Vector   12  Occ=2.000000D+00  E=-6.112354D-01
+              MO Center= -2.3D-01,  1.4D+00, -1.0D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.333435  1 C  px                 7      0.260667  1 C  px         
-    21      0.227269  4 H  s                 23     -0.217199  5 H  s          
-     5     -0.204701  1 C  pz                22      0.165360  4 H  s          
-     9     -0.161151  1 C  pz                24     -0.159551  5 H  s          
+     3      0.284805  1 C  px                 7      0.259703  1 C  px         
+    16      0.253835  2 F  px                12      0.232707  2 F  px         
+    21      0.182528  4 H  s                 23     -0.179972  5 H  s          
+     5     -0.169826  1 C  pz                 9     -0.154739  1 C  pz         
+    18     -0.150998  2 F  pz         
 
- Vector   13  Occ=2.000000D+00  E=-4.627909D-01
-              MO Center=  2.6D-01, -7.7D-01,  2.6D-01, r^2= 2.3D+00
+ Vector   13  Occ=2.000000D+00  E=-5.389105D-01
+              MO Center= -1.6D-01,  2.3D+00,  2.4D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.458061  6 Cl py                36      0.387373  6 Cl py         
-    28     -0.216751  6 Cl py                 8     -0.190786  1 C  py         
-     4     -0.170406  1 C  py         
+    18      0.404741  2 F  pz                14      0.347253  2 F  pz         
+    17      0.297259  2 F  py                13      0.248582  2 F  py         
+    16      0.189897  2 F  px                 4     -0.187572  1 C  py         
+     8     -0.176950  1 C  py                12      0.163877  2 F  px         
 
- Vector   14  Occ=2.000000D+00  E=-4.285335D-01
-              MO Center=  4.0D-01, -1.1D+00,  4.3D-01, r^2= 1.6D+00
+ Vector   14  Occ=2.000000D+00  E=-5.131912D-01
+              MO Center= -2.1D-01,  2.1D+00,  1.1D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.468888  6 Cl pz                37      0.436270  6 Cl pz         
-    31      0.262649  6 Cl px                35      0.244720  6 Cl px         
-    32      0.223305  6 Cl py                29     -0.218339  6 Cl pz         
-    36      0.208170  6 Cl py         
+    16      0.461613  2 F  px                12      0.395056  2 F  px         
+    18     -0.262030  2 F  pz                14     -0.224186  2 F  pz         
+     3     -0.194652  1 C  px                24      0.171829  5 H  s          
+    22     -0.170879  4 H  s          
 
- Vector   15  Occ=2.000000D+00  E=-4.266436D-01
-              MO Center=  3.8D-01, -1.2D+00,  3.9D-01, r^2= 1.4D+00
+ Vector   15  Occ=2.000000D+00  E=-4.997898D-01
+              MO Center= -1.1D-01,  2.1D+00,  2.7D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.496407  6 Cl px                35      0.462997  6 Cl px         
-    33     -0.302569  6 Cl pz                37     -0.281759  6 Cl pz         
-    27     -0.230973  6 Cl px         
+    17      0.376949  2 F  py                13      0.314322  2 F  py         
+    18     -0.289388  2 F  pz                14     -0.248741  2 F  pz         
+    16     -0.217343  2 F  px                 5      0.200569  1 C  pz         
+    12     -0.185478  2 F  px                19      0.184957  3 H  s          
 
- Vector   16  Occ=2.000000D+00  E=-3.489360D-01
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.4D-01
+ Vector   16  Occ=2.000000D+00  E=-3.682542D-01
+              MO Center=  3.0D-01, -1.7D+00,  1.4D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.634835  2 F  px                12      0.503536  2 F  px         
+    37      0.579487  6 Cl pz                33      0.550017  6 Cl pz         
+    29     -0.263117  6 Cl pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.483239D-01
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.6D-01
+ Vector   17  Occ=2.000000D+00  E=-3.680491D-01
+              MO Center=  3.0D-01, -1.7D+00,  1.4D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.584973  2 F  pz                14      0.462920  2 F  pz         
-    17     -0.251043  2 F  py                13     -0.202213  2 F  py         
+    35      0.578144  6 Cl px                31      0.549031  6 Cl px         
+    27     -0.262609  6 Cl px         
 
- Vector   18  Occ=2.000000D+00  E=-3.313222D-01
-              MO Center=  2.2D-01,  2.7D+00,  9.9D-01, r^2= 1.3D+00
+ Vector   18  Occ=2.000000D+00  E=-3.631212D-01
+              MO Center=  2.9D-01, -1.6D+00,  1.5D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.540912  2 F  py                13      0.441537  2 F  py         
-    20     -0.326792  3 H  s                  6      0.313314  1 C  s          
-    18      0.229814  2 F  pz                14      0.188053  2 F  pz         
-     9      0.183881  1 C  pz         
+    36      0.574588  6 Cl py                32      0.547325  6 Cl py         
+    28     -0.261404  6 Cl py         
 
- Vector   19  Occ=0.000000D+00  E= 1.400544D-01
-              MO Center= -3.1D-02,  3.2D-02, -7.4D-02, r^2= 2.5D+00
+ Vector   19  Occ=0.000000D+00  E= 2.335214D-01
+              MO Center= -1.9D-01,  1.4D+00, -4.9D-02, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.775299  1 C  py                36      0.584512  6 Cl py         
-     6     -0.518997  1 C  s                 34      0.343116  6 Cl s          
-     4      0.334157  1 C  py                 9     -0.278080  1 C  pz         
-    32      0.269218  6 Cl py                 7     -0.257967  1 C  px         
-    37     -0.227059  6 Cl pz                35     -0.198937  6 Cl px         
+     8      0.713999  1 C  py                17      0.427775  2 F  py         
+    20      0.400818  3 H  s                  4      0.381196  1 C  py         
+    15     -0.381525  2 F  s                 13      0.260050  2 F  py         
+     9     -0.256021  1 C  pz                 7     -0.241343  1 C  px         
+    18      0.152708  2 F  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.063412D-01
-              MO Center= -5.1D-01,  4.5D-01, -7.7D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 3.092967D-01
+              MO Center= -2.6D-01,  7.3D-01, -3.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.029075  1 C  s                 24     -1.398650  5 H  s          
-    22     -1.355347  4 H  s                  9     -0.646421  1 C  pz         
-     7     -0.376104  1 C  px                20     -0.188014  3 H  s          
-    30      0.161525  6 Cl s          
+     6      2.240439  1 C  s                 22     -1.256311  4 H  s          
+    24     -1.243525  5 H  s                 20     -0.808705  3 H  s          
+     8     -0.481824  1 C  py                 9     -0.211761  1 C  pz         
+     1     -0.159475  1 C  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.455789D-01
-              MO Center= -4.6D-01,  4.6D-01, -7.9D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.580874D-01
+              MO Center= -3.7D-01,  7.3D-01, -5.0D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.552600  4 H  s                 24     -1.510491  5 H  s          
-     7     -1.253850  1 C  px                 9      0.727975  1 C  pz         
-     3     -0.247895  1 C  px                 8     -0.163348  1 C  py         
+    24     -1.492682  5 H  s                 22      1.480930  4 H  s          
+     7     -1.182947  1 C  px                 9      0.693700  1 C  pz         
+     3     -0.272387  1 C  px                 8     -0.162592  1 C  py         
+     5      0.159954  1 C  pz         
 
- Vector   22  Occ=0.000000D+00  E= 4.855521D-01
-              MO Center=  1.0D-01,  1.2D+00,  4.3D-01, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 3.788232D-01
+              MO Center=  2.6D-01,  9.7D-01,  6.2D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.363155  3 H  s                  6     -1.127822  1 C  s          
-     9     -1.073776  1 C  pz                 8     -0.917811  1 C  py         
-     7     -0.495732  1 C  px                24     -0.369966  5 H  s          
-    22     -0.356018  4 H  s                 15     -0.303494  2 F  s          
-    17      0.301542  2 F  py                 5     -0.182745  1 C  pz         
+    20      2.194213  3 H  s                  9     -1.322882  1 C  pz         
+     7     -0.734320  1 C  px                 6     -0.720424  1 C  s          
+    24     -0.679714  5 H  s                 22     -0.663996  4 H  s          
+     8     -0.356964  1 C  py                 5     -0.230563  1 C  pz         
+    17     -0.158666  2 F  py                15      0.152755  2 F  s          
 
- Vector   23  Occ=0.000000D+00  E= 7.299302D-01
-              MO Center=  5.3D-01, -1.6D+00,  5.7D-01, r^2= 2.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.353997D-01
+              MO Center=  3.0D-01, -1.7D+00,  1.4D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.695907  6 Cl s                 34     -1.661363  6 Cl s          
-    32     -0.437227  6 Cl py                26     -0.386110  6 Cl s          
-    36      0.311557  6 Cl py                 6     -0.197357  1 C  s          
-     8     -0.191515  1 C  py                33      0.184434  6 Cl pz         
-    31      0.158649  6 Cl px         
+    30      1.749431  6 Cl s                 34     -1.602259  6 Cl s          
+    26     -0.420140  6 Cl s                  6     -0.357104  1 C  s          
+     4     -0.242927  1 C  py                36      0.178996  6 Cl py         
+    32     -0.177510  6 Cl py                 8      0.175142  1 C  py         
+    20      0.155929  3 H  s          
 
- Vector   24  Occ=0.000000D+00  E= 8.084102D-01
-              MO Center=  3.2D-01, -9.3D-01,  3.4D-01, r^2= 2.4D+00
+ Vector   24  Occ=0.000000D+00  E= 8.568881D-01
+              MO Center=  1.3D-01, -1.1D+00,  3.5D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.885560  6 Cl pz                37     -0.779316  6 Cl pz         
-    32      0.587536  6 Cl py                36     -0.576750  6 Cl py         
-    31      0.379305  6 Cl px                 9     -0.339024  1 C  pz         
-    35     -0.325748  6 Cl px                 8     -0.320653  1 C  py         
-    19      0.278519  3 H  s                 29     -0.257137  6 Cl pz         
+    33      1.044849  6 Cl pz                37     -0.957144  6 Cl pz         
+     9     -0.798837  1 C  pz                20      0.315296  3 H  s          
+    19      0.305786  3 H  s                 29     -0.304362  6 Cl pz         
+     5      0.282890  1 C  pz                 7     -0.270054  1 C  px         
+    31      0.243736  6 Cl px                35     -0.223758  6 Cl px         
 
- Vector   25  Occ=0.000000D+00  E= 8.135283D-01
-              MO Center=  3.4D-01, -9.8D-01,  3.4D-01, r^2= 2.4D+00
+ Vector   25  Occ=0.000000D+00  E= 8.613681D-01
+              MO Center=  2.5D-01, -1.3D+00,  1.1D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.004620  6 Cl px                35     -0.914840  6 Cl px         
-    33     -0.526555  6 Cl pz                37      0.482009  6 Cl pz         
-     7     -0.354292  1 C  px                27     -0.290724  6 Cl px         
-    23     -0.217112  5 H  s                 21      0.213802  4 H  s          
-     3      0.199350  1 C  px                 9      0.188277  1 C  pz         
+    31      1.076152  6 Cl px                35     -0.990250  6 Cl px         
+     7     -0.608708  1 C  px                27     -0.313096  6 Cl px         
+    33     -0.307382  6 Cl pz                37      0.282690  6 Cl pz         
+    23     -0.272431  5 H  s                  3      0.223832  1 C  px         
+    21      0.203143  4 H  s                 32      0.188630  6 Cl py         
 
- Vector   26  Occ=0.000000D+00  E= 8.739017D-01
-              MO Center=  1.6D-01, -6.0D-01,  1.3D-01, r^2= 3.2D+00
+ Vector   26  Occ=0.000000D+00  E= 8.902812D-01
+              MO Center=  2.1D-01, -1.2D+00,  1.0D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.197754  6 Cl py                34      1.154015  6 Cl s          
-     8      0.926662  1 C  py                32     -0.815456  6 Cl py         
-    30     -0.796553  6 Cl s                 37     -0.639793  6 Cl pz         
-    35     -0.517721  6 Cl px                33      0.475620  6 Cl pz         
-    31      0.377208  6 Cl px                 4     -0.359030  1 C  py         
+    32      1.063343  6 Cl py                36     -0.953434  6 Cl py         
+     4     -0.394662  1 C  py                 6     -0.318715  1 C  s          
+    28     -0.310369  6 Cl py                 8      0.286511  1 C  py         
+    31     -0.257740  6 Cl px                35      0.235324  6 Cl px         
+    33     -0.179818  6 Cl pz                37      0.165959  6 Cl pz         
 
- Vector   27  Occ=0.000000D+00  E= 9.434417D-01
-              MO Center= -5.7D-02,  3.5D-01, -4.7D-02, r^2= 2.7D+00
+ Vector   27  Occ=0.000000D+00  E= 9.363066D-01
+              MO Center= -1.3D-01,  4.1D-01, -1.8D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.251487  1 C  px                 9     -0.684767  1 C  pz         
-     3     -0.646447  1 C  px                35     -0.574706  6 Cl px         
-    23      0.462604  5 H  s                 21     -0.450671  4 H  s          
-    31      0.407583  6 Cl px                 5      0.352873  1 C  pz         
-    37      0.321638  6 Cl pz                33     -0.230611  6 Cl pz         
+     9      1.155416  1 C  pz                 7      0.733388  1 C  px         
+     5     -0.575300  1 C  pz                33      0.498670  6 Cl pz         
+    37     -0.499162  6 Cl pz                19     -0.435318  3 H  s          
+     3     -0.385007  1 C  px                31      0.284711  6 Cl px         
+    35     -0.285290  6 Cl px                23      0.282467  5 H  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.551462D-01
-              MO Center= -1.6D-01,  1.4D-01, -2.7D-01, r^2= 2.7D+00
+ Vector   28  Occ=0.000000D+00  E= 9.512633D-01
+              MO Center= -6.6D-02,  7.0D-01,  4.5D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.270619  1 C  pz                 8      0.652431  1 C  py         
-     5     -0.643369  1 C  pz                 7      0.620905  1 C  px         
-    37     -0.517139  6 Cl pz                19     -0.448325  3 H  s          
-    36     -0.409745  6 Cl py                33      0.364343  6 Cl pz         
-     3     -0.321627  1 C  px                32      0.293671  6 Cl py         
+     7      1.065867  1 C  px                 9     -0.704186  1 C  pz         
+     3     -0.595771  1 C  px                21     -0.465056  4 H  s          
+    23      0.435150  5 H  s                 35     -0.429801  6 Cl px         
+    31      0.420307  6 Cl px                 5      0.389916  1 C  pz         
+    37      0.289140  6 Cl pz                33     -0.283918  6 Cl pz         
 
 
  center of mass
  --------------
- x =   0.42498238 y =   0.58262924 z =   0.85625642
+ x =   0.13252462 y =   0.14529753 z =   0.26052425
 
  moments of inertia (a.u.)
  ------------------
-         842.641020244640          39.854647586500         -18.695609564424
-          39.854647586500          85.202143224530        -106.055956617565
-         -18.695609564424        -106.055956617565         799.821481625876
+         937.821645895434         106.838885287601           0.006060919391
+         106.838885287601          29.474874349624         -18.584987768411
+           0.006060919391         -18.584987768411         946.564779293605
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.62   1.99  0.39  1.50  1.22  1.51
-    2 F    9     9.84   1.98  0.42  2.47  1.58  3.38
-    3 H    1     0.67   0.45  0.22
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.72   0.48  0.24
-    6 Cl  17    17.43   2.00  1.96  5.91  1.10  2.96  0.91  2.60
+    1 C    6     6.30   1.99  0.40  1.50  1.07  1.34
+    2 F    9     9.48   1.98  0.44  2.43  1.55  3.07
+    3 H    1     0.73   0.52  0.21
+    4 H    1     0.76   0.48  0.28
+    5 H    1     0.76   0.48  0.28
+    6 Cl  17    17.97   2.00  1.96  5.91  1.04  2.94  1.00  3.13
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -36125,19 +29513,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -1.030230      0.000000     13.209847
-     1   0 1 0     -3.128126      0.000000     20.547820
-     1   0 0 1     -2.540375      0.000000     27.001105
+     1   1 0 0     -0.538630      0.000000      4.058993
+     1   0 1 0      1.696292      0.000000      6.390222
+     1   0 0 1     -0.613432      0.000000      8.269297
 
-     2   2 0 0    -19.671974      0.000000     19.413807
-     2   1 1 0     -1.387657      0.000000    -12.090465
-     2   1 0 1     -1.163857      0.000000     21.358293
-     2   0 2 0    -48.803971      0.000000    386.687030
-     2   0 1 1     -9.219716      0.000000     64.942304
-     2   0 0 2    -23.270395      0.000000     58.060247
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -20.275564      0.000000     12.722748
+     2   1 1 0      2.627127      0.000000    -51.086986
+     2   1 0 1     -0.033066      0.000000      1.210010
+     2   0 2 0    -41.881401      0.000000    450.037592
+     2   0 1 1     -0.413839      0.000000      9.376967
+     2   0 0 2    -20.074627      0.000000     10.092555
 
                               NWChem Gradients Module
                               -----------------------
@@ -36154,42 +29539,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.421932   1.107564  -0.553356    0.002607   0.051855   0.014954
-   2 F       0.458093   5.545875   2.060140   -0.000568   0.008637   0.000961
-   3 H       0.159731   2.428931   0.769339   -0.008186  -0.037810  -0.024705
-   4 H       0.533972   1.068171  -2.330070   -0.000358  -0.004248   0.004232
-   5 H      -2.390889   0.681788  -0.672796    0.004594  -0.004843   0.001498
-   6 Cl      0.783282  -2.364078   0.824324    0.001912  -0.013591   0.003060
+   1 C      -0.320668   2.037720  -0.165611    0.017453  -0.062946   0.015039
+   2 F      -0.326031   5.076317   0.587337    0.017851   0.047579   0.043166
+   3 H       0.646092   1.930443   1.448685   -0.035924   0.042533  -0.051487
+   4 H       0.711573   1.566824  -1.861060    0.000193  -0.018928  -0.003120
+   5 H      -2.160479   1.161769  -0.180587    0.001504  -0.018382  -0.004105
+   6 Cl      0.571771  -3.304823   0.268817   -0.001077   0.010143   0.000506
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
- neb: finished bead                     8
- neb: final energy  -595.64662431353679     
- neb: running bead                     9
+ neb: finished bead                     3
+ neb: final energy  -595.71342936164638     
+ neb: running bead                     4
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.34715342    1.84182504   -0.25670644     2.000
+     2   -0.17222667    5.18257705    0.87987455     1.720
+     3    0.56087477    2.02667817    1.33247404     1.300
+     4    0.67942061    1.47057275   -1.96257764     1.300
+     5   -2.21576508    1.06755971   -0.27814318     1.300
+     6    0.61710631   -3.12096129    0.38265962     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     17,     0 )       0
+    2 (     24,     0 )       0
+    3 (     10,     0 )       0
+    4 (     14,     0 )       0
+    5 (     14,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      107
+ molecular surface =    107.374 angstrom**2
+ molecular volume  =     66.224 angstrom**3
+ G(cav/disp)       =      1.397 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -36198,31 +29609,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.45471849    0.99321293   -0.63334302     2.000
-     2    0.62104349    5.63275405    2.36480942     1.720
-     3    0.05946951    2.48263825    0.61213120     1.300
-     4    0.49202102    0.95799332   -2.42541834     1.300
-     5   -2.43349676    0.57660137   -0.77088376     1.300
-     6    0.83793774   -2.17494849    0.95028546     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     23,   195 )     195
-    2 (     29,   500 )     500
-    3 (      0,     0 )       0
-    4 (     14,   164 )     164
-    5 (     14,   156 )     156
-    6 (     26,   448 )     448
- number of -cosmo- surface points =      106
- molecular surface =     91.945 angstrom**2
- molecular volume  =     56.724 angstrom**3
- G(cav/disp)       =      1.320 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -36258,7 +29644,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at      80.2s
+ Forming initial guess at      80.1s
 
 
  Loading old vectors from job with title :
@@ -36266,7 +29652,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at      80.2s
+ Starting SCF solution at      80.1s
 
 
 
@@ -36279,292 +29665,271 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 106
-rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 106
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.803D+04 #integrals = 1.724D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6498951817  1.79D-02  6.92D-03     78.8
-                 2     -595.6499265927  8.75D-04  7.18D-04     78.8
-                 3     -595.6499278547  1.78D-04  1.52D-04     78.9
-                 4     -595.6499285452  3.78D-05  3.29D-05     79.0
-                 5     -595.6499286647  1.45D-06  9.64D-07     79.1
-                 6     -595.6499284329  9.33D-07  5.31D-07     79.2
+                 1     -595.6643324086  2.11D-02  5.55D-03     80.2
+                 2     -595.6643738333  5.20D-04  3.00D-04     80.3
+                 3     -595.6643739046  8.67D-05  4.38D-05     80.6
+                 4     -595.6643739050  1.60D-05  7.80D-06     80.8
+                 5     -595.6643739059  2.93D-06  1.42D-06     80.9
+                 6     -595.6643739020  5.72D-07  2.78D-07     81.0
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6499284329
- (electrostatic) solvation energy =       595.6499284329 (******** kcal/mol)
+                 sol phase energy =      -595.6643739020
+ (electrostatic) solvation energy =       595.6643739020 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.649928432907
-      One-electron energy =  -1003.457655953343
-      Two-electron energy =    319.572765142594
- Nuclear repulsion energy =     81.827293374804
-             COSMO energy =      6.407669003039
+         Total SCF energy =   -595.664373902010
+      One-electron energy =  -1000.301202977880
+      Two-electron energy =    317.945796415274
+ Nuclear repulsion energy =     80.117642689701
+             COSMO energy =      6.573389970895
 
-        Time for solution =      0.5s
+        Time for solution =      0.9s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0746
-    2  -25.8054
-    3  -11.2237
-    4  -10.4669
-    5   -7.9306
-    6   -7.9274
-    7   -7.9274
-    8   -1.2312
-    9   -1.0801
-   10   -0.9162
-   11   -0.6101
-   12   -0.6060
-   13   -0.4799
-   14   -0.4336
-   15   -0.4322
-   16   -0.3421
-   17   -0.3419
-   18   -0.3266
-   19    0.1561
-   20    0.3070
-   21    0.3432
-   22    0.4593
-   23    0.7294
-   24    0.8083
-   25    0.8102
-   26    0.8659
-   27    0.9482
-   28    0.9611
+    1 -103.9849
+    2  -25.9990
+    3  -11.2424
+    4  -10.3739
+    5   -7.8368
+    6   -7.8365
+    7   -7.8365
+    8   -1.3898
+    9   -0.9743
+   10   -0.9341
+   11   -0.6527
+   12   -0.6083
+   13   -0.4847
+   14   -0.4846
+   15   -0.4578
+   16   -0.3732
+   17   -0.3729
+   18   -0.3625
+   19    0.1637
+   20    0.3066
+   21    0.3530
+   22    0.3861
+   23    0.7373
+   24    0.8448
+   25    0.8520
+   26    0.9125
+   27    0.9349
+   28    0.9422
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.231201D+00
-              MO Center=  3.3D-01,  3.0D+00,  1.2D+00, r^2= 3.8D-01
+ Vector    8  Occ=2.000000D+00  E=-1.389832D+00
+              MO Center= -9.1D-02,  2.7D+00,  4.5D-01, r^2= 4.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.828832  2 F  s                 10     -0.253313  2 F  s          
-    11      0.229593  2 F  s          
+    15      0.803084  2 F  s                 10     -0.250684  2 F  s          
+    11      0.237516  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.080118D+00
-              MO Center=  2.5D-01, -6.9D-01,  2.6D-01, r^2= 1.4D+00
+ Vector    9  Occ=2.000000D+00  E=-9.742707D-01
+              MO Center=  7.8D-02, -3.1D-01,  5.0D-02, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.502973  6 Cl s                 34      0.408837  6 Cl s          
-    26     -0.400759  6 Cl s                  6      0.323347  1 C  s          
+     6      0.410937  1 C  s                 30      0.387714  6 Cl s          
+    34      0.373697  6 Cl s                 26     -0.320550  6 Cl s          
+     2      0.161792  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.162083D-01
-              MO Center= -9.9D-02,  1.4D-01, -1.7D-01, r^2= 2.0D+00
+ Vector   10  Occ=2.000000D+00  E=-9.341113D-01
+              MO Center=  9.7D-02, -3.8D-01,  6.8D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.582712  1 C  s                 34     -0.337781  6 Cl s          
-    30     -0.293822  6 Cl s                 26      0.243708  6 Cl s          
-     1     -0.184829  1 C  s                  2      0.184963  1 C  s          
+     6      0.426110  1 C  s                 34     -0.423990  6 Cl s          
+    30     -0.397509  6 Cl s                 26      0.337557  6 Cl s          
+     2      0.165531  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.101290D-01
-              MO Center= -1.8D-01,  6.6D-01, -1.5D-01, r^2= 1.5D+00
+ Vector   11  Occ=2.000000D+00  E=-6.527046D-01
+              MO Center= -1.3D-01,  1.1D+00,  1.4D-02, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.280188  1 C  pz                 9      0.240901  1 C  pz         
-    19      0.240312  3 H  s                  4      0.230079  1 C  py         
-     8      0.199987  1 C  py                 3      0.156691  1 C  px         
+     5      0.336040  1 C  pz                19      0.243232  3 H  s          
+     9      0.234981  1 C  pz                 3      0.188859  1 C  px         
+    17     -0.154704  2 F  py         
 
- Vector   12  Occ=2.000000D+00  E=-6.060098D-01
-              MO Center= -2.9D-01,  3.8D-01, -5.0D-01, r^2= 1.4D+00
+ Vector   12  Occ=2.000000D+00  E=-6.082536D-01
+              MO Center= -2.6D-01,  9.4D-01, -2.9D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.324784  1 C  px                 7      0.261204  1 C  px         
-    21      0.224679  4 H  s                 23     -0.209076  5 H  s          
-     5     -0.207220  1 C  pz                 9     -0.168326  1 C  pz         
-    22      0.163334  4 H  s                 24     -0.153789  5 H  s          
+     3      0.336216  1 C  px                 7      0.264116  1 C  px         
+    21      0.223227  4 H  s                 23     -0.219904  5 H  s          
+     5     -0.200592  1 C  pz                22      0.159758  4 H  s          
+     9     -0.157815  1 C  pz                24     -0.157357  5 H  s          
 
- Vector   13  Occ=2.000000D+00  E=-4.799183D-01
-              MO Center=  2.5D-01, -6.8D-01,  2.7D-01, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-4.846986D-01
+              MO Center= -1.2D-01,  2.6D+00,  4.2D-01, r^2= 8.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.425740  6 Cl py                36      0.336708  6 Cl py         
-    28     -0.200803  6 Cl py                 8     -0.199621  1 C  py         
-    33     -0.190203  6 Cl pz                 4     -0.185555  1 C  py         
-    31     -0.159689  6 Cl px         
+    16      0.596070  2 F  px                12      0.505202  2 F  px         
 
- Vector   14  Occ=2.000000D+00  E=-4.335847D-01
-              MO Center=  4.1D-01, -1.0D+00,  4.8D-01, r^2= 1.6D+00
+ Vector   14  Occ=2.000000D+00  E=-4.846129D-01
+              MO Center= -8.2D-02,  2.6D+00,  4.1D-01, r^2= 8.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.440204  6 Cl pz                37      0.404401  6 Cl pz         
-    32      0.293071  6 Cl py                36      0.269114  6 Cl py         
-    31      0.244620  6 Cl px                35      0.225014  6 Cl px         
-    29     -0.204179  6 Cl pz         
+    18      0.588893  2 F  pz                14      0.499299  2 F  pz         
 
- Vector   15  Occ=2.000000D+00  E=-4.322200D-01
-              MO Center=  3.9D-01, -1.1D+00,  4.3D-01, r^2= 1.5D+00
+ Vector   15  Occ=2.000000D+00  E=-4.578240D-01
+              MO Center= -5.2D-02,  1.9D+00,  3.3D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.494271  6 Cl px                35      0.454954  6 Cl px         
-    33     -0.307042  6 Cl pz                37     -0.282286  6 Cl pz         
-    27     -0.229152  6 Cl px         
+    17      0.495464  2 F  py                13      0.412271  2 F  py         
+     8     -0.198924  1 C  py                32      0.162914  6 Cl py         
 
- Vector   16  Occ=2.000000D+00  E=-3.420786D-01
-              MO Center=  3.3D-01,  3.0D+00,  1.3D+00, r^2= 4.3D-01
+ Vector   16  Occ=2.000000D+00  E=-3.731686D-01
+              MO Center=  3.2D-01, -1.6D+00,  2.0D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.634085  2 F  px                12      0.502556  2 F  px         
+    37      0.578715  6 Cl pz                33      0.553622  6 Cl pz         
+    29     -0.264379  6 Cl pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.418817D-01
-              MO Center=  3.3D-01,  3.0D+00,  1.3D+00, r^2= 4.3D-01
+ Vector   17  Occ=2.000000D+00  E=-3.728954D-01
+              MO Center=  3.2D-01, -1.6D+00,  2.0D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.555856  2 F  pz                14      0.440307  2 F  pz         
-    17     -0.318680  2 F  py                13     -0.253348  2 F  py         
+    35      0.574729  6 Cl px                31      0.550170  6 Cl px         
+    27     -0.262678  6 Cl px         
 
- Vector   18  Occ=2.000000D+00  E=-3.266384D-01
-              MO Center=  3.0D-01,  2.8D+00,  1.2D+00, r^2= 1.1D+00
+ Vector   18  Occ=2.000000D+00  E=-3.624992D-01
+              MO Center=  2.8D-01, -1.1D+00,  2.4D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.517271  2 F  py                13      0.419274  2 F  py         
-    20     -0.337714  3 H  s                  6      0.300967  1 C  s          
-    18      0.286734  2 F  pz                14      0.232895  2 F  pz         
-     8      0.164481  1 C  py                 9      0.162431  1 C  pz         
+    36      0.555362  6 Cl py                32      0.520685  6 Cl py         
+    28     -0.249058  6 Cl py                17     -0.209897  2 F  py         
+    13     -0.167054  2 F  py         
 
- Vector   19  Occ=0.000000D+00  E= 1.560849D-01
-              MO Center= -2.0D-04, -7.2D-02, -4.3D-02, r^2= 2.5D+00
+ Vector   19  Occ=0.000000D+00  E= 1.636715D-01
+              MO Center= -1.9D-01,  1.3D+00, -6.9D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8     -0.764889  1 C  py                 6      0.708514  1 C  s          
-    36     -0.634111  6 Cl py                34     -0.434497  6 Cl s          
-     9      0.348892  1 C  pz                37      0.314398  6 Cl pz         
-     4     -0.302978  1 C  py                 7      0.295482  1 C  px         
-    32     -0.264169  6 Cl py                35      0.256591  6 Cl px         
+     8      0.650306  1 C  py                 4      0.415682  1 C  py         
+    17      0.344251  2 F  py                15     -0.243402  2 F  s          
+    13      0.226423  2 F  py                 6      0.181547  1 C  s          
+     7     -0.177574  1 C  px                18      0.171546  2 F  pz         
+    36      0.161444  6 Cl py                 9     -0.158810  1 C  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.070494D-01
-              MO Center= -5.2D-01,  4.0D-01, -8.1D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 3.065779D-01
+              MO Center= -3.3D-01,  6.8D-01, -4.8D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.996974  1 C  s                 24     -1.385613  5 H  s          
-    22     -1.348074  4 H  s                  9     -0.670428  1 C  pz         
-     7     -0.391242  1 C  px                20     -0.202384  3 H  s          
-    30      0.173212  6 Cl s          
+     6      2.192824  1 C  s                 22     -1.301840  4 H  s          
+    24     -1.285227  5 H  s                 20     -0.630581  3 H  s          
+     8     -0.423677  1 C  py                 9     -0.312821  1 C  pz         
+     1     -0.153702  1 C  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.431954D-01
-              MO Center= -4.8D-01,  4.0D-01, -8.3D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.530298D-01
+              MO Center= -4.0D-01,  6.8D-01, -5.7D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.535465  4 H  s                 24     -1.500589  5 H  s          
-     7     -1.253198  1 C  px                 9      0.722027  1 C  pz         
-     3     -0.246807  1 C  px                 8     -0.162446  1 C  py         
+    22      1.509160  4 H  s                 24     -1.513829  5 H  s          
+     7     -1.196166  1 C  px                 9      0.713529  1 C  pz         
+     3     -0.267380  1 C  px                 8     -0.163500  1 C  py         
+     5      0.158819  1 C  pz         
 
- Vector   22  Occ=0.000000D+00  E= 4.593192D-01
-              MO Center=  3.5D-02,  1.3D+00,  3.2D-01, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 3.861421D-01
+              MO Center=  2.8D-01,  1.0D+00,  6.8D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.155788  3 H  s                  6     -0.984586  1 C  s          
-     9     -0.951297  1 C  pz                 8     -0.933441  1 C  py         
-     7     -0.421028  1 C  px                24     -0.354069  5 H  s          
-    22     -0.347254  4 H  s                 17      0.245739  2 F  py         
-    15     -0.231441  2 F  s                  4     -0.176216  1 C  py         
+    20      2.416382  3 H  s                  9     -1.370952  1 C  pz         
+     6     -0.908871  1 C  s                  7     -0.775999  1 C  px         
+    24     -0.637404  5 H  s                 22     -0.592259  4 H  s          
+     8     -0.353747  1 C  py                 5     -0.210049  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.293566D-01
-              MO Center=  5.7D-01, -1.4D+00,  6.5D-01, r^2= 2.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.373165D-01
+              MO Center=  3.5D-01, -1.7D+00,  2.2D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.692768  6 Cl s                 34     -1.694500  6 Cl s          
-    32     -0.432605  6 Cl py                26     -0.380799  6 Cl s          
-    36      0.279412  6 Cl py                33      0.221654  6 Cl pz         
-     8     -0.215287  1 C  py                31      0.180711  6 Cl px         
-     6     -0.153024  1 C  s          
+    30      1.753812  6 Cl s                 34     -1.607399  6 Cl s          
+    26     -0.420448  6 Cl s                  6     -0.331431  1 C  s          
+    32     -0.241428  6 Cl py                36      0.235463  6 Cl py         
+     4     -0.188739  1 C  py         
 
- Vector   24  Occ=0.000000D+00  E= 8.083024D-01
-              MO Center=  3.7D-01, -9.3D-01,  4.2D-01, r^2= 2.3D+00
+ Vector   24  Occ=0.000000D+00  E= 8.447610D-01
+              MO Center=  9.7D-02, -8.4D-01,  1.7D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.870528  6 Cl pz                37     -0.781363  6 Cl pz         
-    32      0.662203  6 Cl py                36     -0.640125  6 Cl py         
-    31      0.378709  6 Cl px                35     -0.333987  6 Cl px         
-    29     -0.251615  6 Cl pz                 8     -0.247977  1 C  py         
-    19      0.241760  3 H  s                  9     -0.234288  1 C  pz         
+    33     -0.948421  6 Cl pz                 9      0.900285  1 C  pz         
+    37      0.855290  6 Cl pz                 7      0.360845  1 C  px         
+    20     -0.357349  3 H  s                 19     -0.345975  3 H  s          
+     5     -0.336495  1 C  pz                31     -0.302157  6 Cl px         
+    29      0.277193  6 Cl pz                35      0.273217  6 Cl px         
 
- Vector   25  Occ=0.000000D+00  E= 8.102399D-01
-              MO Center=  3.7D-01, -9.5D-01,  4.1D-01, r^2= 2.3D+00
+ Vector   25  Occ=0.000000D+00  E= 8.520297D-01
+              MO Center=  2.5D-01, -1.0D+00,  1.5D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.012229  6 Cl px                35     -0.930711  6 Cl px         
-    33     -0.547023  6 Cl pz                37      0.504097  6 Cl pz         
-    27     -0.292113  6 Cl px                 7     -0.282733  1 C  px         
-    23     -0.202864  5 H  s                 21      0.200060  4 H  s          
-     3      0.175617  1 C  px                29      0.157858  6 Cl pz         
+    31      1.001611  6 Cl px                35     -0.910989  6 Cl px         
+     7     -0.680345  1 C  px                33     -0.384208  6 Cl pz         
+    37      0.349716  6 Cl pz                23     -0.295499  5 H  s          
+    27     -0.292099  6 Cl px                 3      0.277731  1 C  px         
+    21      0.248842  4 H  s                  9      0.197108  1 C  pz         
 
- Vector   26  Occ=0.000000D+00  E= 8.658866D-01
-              MO Center=  2.2D-01, -6.4D-01,  2.2D-01, r^2= 3.0D+00
+ Vector   26  Occ=0.000000D+00  E= 9.124677D-01
+              MO Center=  2.3D-01, -1.1D+00,  1.5D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.293766  6 Cl s                 36      1.234320  6 Cl py         
-     8      0.910878  1 C  py                30     -0.854420  6 Cl s          
-    32     -0.806874  6 Cl py                37     -0.735171  6 Cl pz         
-    35     -0.572777  6 Cl px                33      0.508292  6 Cl pz         
-    31      0.390762  6 Cl px                 9     -0.370603  1 C  pz         
+    32      1.025218  6 Cl py                36     -0.951383  6 Cl py         
+    33     -0.353805  6 Cl pz                31     -0.347756  6 Cl px         
+    37      0.341366  6 Cl pz                35      0.331459  6 Cl px         
+     6     -0.296082  1 C  s                 28     -0.296657  6 Cl py         
+     9     -0.270869  1 C  pz                19      0.258250  3 H  s          
 
- Vector   27  Occ=0.000000D+00  E= 9.481596D-01
-              MO Center= -8.5D-02,  3.6D-01, -8.7D-02, r^2= 2.6D+00
+ Vector   27  Occ=0.000000D+00  E= 9.348988D-01
+              MO Center= -7.5D-02,  7.0D-02, -1.8D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.263406  1 C  px                 9     -0.721698  1 C  pz         
-     3     -0.653602  1 C  px                35     -0.564703  6 Cl px         
-    21     -0.465263  4 H  s                 23      0.465325  5 H  s          
-     5      0.371729  1 C  pz                31      0.367708  6 Cl px         
-    37      0.322788  6 Cl pz                33     -0.211603  6 Cl pz         
+     9      1.059506  1 C  pz                 7      0.757689  1 C  px         
+     5     -0.511838  1 C  pz                37     -0.498187  6 Cl pz         
+    36     -0.491316  6 Cl py                33      0.487529  6 Cl pz         
+    32      0.478005  6 Cl py                 3     -0.389497  1 C  px         
+    19     -0.344843  3 H  s                 23      0.326556  5 H  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.611222D-01
-              MO Center= -1.8D-01,  1.5D-01, -3.2D-01, r^2= 2.6D+00
+ Vector   28  Occ=0.000000D+00  E= 9.421548D-01
+              MO Center= -4.7D-02,  4.3D-01,  4.7D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.218460  1 C  pz                 8      0.792442  1 C  py         
-     5     -0.623836  1 C  pz                 7      0.600753  1 C  px         
-    19     -0.475815  3 H  s                 37     -0.471770  6 Cl pz         
-    36     -0.413140  6 Cl py                 4     -0.369718  1 C  py         
-     3     -0.311501  1 C  px                33      0.298505  6 Cl pz         
+     7      1.001605  1 C  px                 9     -0.746847  1 C  pz         
+     3     -0.553882  1 C  px                35     -0.510903  6 Cl px         
+    31      0.491285  6 Cl px                21     -0.450779  4 H  s          
+     5      0.405146  1 C  pz                23      0.390654  5 H  s          
+    37      0.376722  6 Cl pz                33     -0.364701  6 Cl pz         
 
 
  center of mass
  --------------
- x =   0.48915556 y =   0.68016519 z =   0.98496540
+ x =   0.19072887 y =   0.23230189 z =   0.37833411
 
  moments of inertia (a.u.)
  ------------------
-         838.199386616905          26.433363594657         -26.687695860869
-          26.433363594657         106.680439629712        -125.765489573975
-         -26.687695860869        -125.765489573975         779.658928644995
+         911.836535688951          95.267239742371          -1.500177631434
+          95.267239742371          35.040622939818         -32.647469857351
+          -1.500177631434         -32.647469857351         913.890213507534
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.68   1.99  0.37  1.51  1.23  1.57
-    2 F    9     9.85   1.98  0.42  2.47  1.58  3.39
-    3 H    1     0.69   0.45  0.25
-    4 H    1     0.72   0.47  0.25
-    5 H    1     0.72   0.47  0.25
-    6 Cl  17    17.34   2.00  1.96  5.91  1.10  2.97  0.90  2.50
+    1 C    6     6.33   1.99  0.42  1.47  1.09  1.37
+    2 F    9     9.55   1.98  0.44  2.43  1.56  3.13
+    3 H    1     0.70   0.53  0.17
+    4 H    1     0.74   0.48  0.26
+    5 H    1     0.74   0.48  0.26
+    6 Cl  17    17.94   2.00  1.96  5.91  1.05  2.94  0.99  3.10
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -36573,19 +29938,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -1.146640      0.000000     15.224016
-     1   0 1 0     -3.615696      0.000000     23.697173
-     1   0 0 1     -2.847332      0.000000     31.053909
+     1   1 0 0     -0.670017      0.000000      5.882377
+     1   0 1 0      0.934918      0.000000      9.202612
+     1   0 0 1     -1.012410      0.000000     11.975599
 
-     2   2 0 0    -19.792846      0.000000     22.815770
-     2   1 1 0     -2.361640      0.000000     -2.992304
-     2   1 0 1     -1.635604      0.000000     29.201552
-     2   0 2 0    -49.433141      0.000000    379.300624
-     2   0 1 1    -11.067809      0.000000     79.724942
-     2   0 0 2    -24.482127      0.000000     74.940995
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -20.053671      0.000000     13.149802
+     2   1 1 0      2.360395      0.000000    -44.840592
+     2   1 0 1     -0.117913      0.000000      3.215502
+     2   0 2 0    -43.565534      0.000000    435.082343
+     2   0 1 1     -1.353020      0.000000     17.418238
+     2   0 0 2    -20.195592      0.000000     15.556847
 
                               NWChem Gradients Module
                               -----------------------
@@ -36602,168 +29964,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.454718   0.993213  -0.633343   -0.000959   0.022296   0.003700
-   2 F       0.621043   5.632754   2.364809    0.001589   0.010983   0.004693
-   3 H       0.059470   2.482638   0.612131   -0.003548  -0.021313  -0.011640
-   4 H       0.492021   0.957993  -2.425418    0.000473  -0.002420   0.000997
-   5 H      -2.433497   0.576601  -0.770884    0.001135  -0.002995   0.000647
-   6 Cl      0.837938  -2.174948   0.950285    0.001311  -0.006551   0.001603
+   1 C      -0.347153   1.841825  -0.256706    0.027006  -0.037560   0.038100
+   2 F      -0.172227   5.182577   0.879875    0.018829   0.036212   0.041867
+   3 H       0.560875   2.026678   1.332474   -0.048137   0.029509  -0.075876
+   4 H       0.679421   1.470573  -1.962578   -0.001826  -0.019914   0.000082
+   5 H      -2.215765   1.067560  -0.278143    0.005651  -0.018729  -0.004332
+   6 Cl      0.617106  -3.120961   0.382660   -0.001523   0.010481   0.000159
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
- neb: finished bead                     9
- neb: final energy  -595.64992843290713     
- neb: sum0a,sum0b,sum0,sum0_old=   7.2322508457049614E-002   5.3589434030334698E-002   5.3589434030334698E-002   7.2322508457049614E-002                    1 T  0.10000000000000002     
- neb: imax,Gmax=                  110   6.6418332861807677E-002
-
- neb: Path Energy #                    6
- neb: ----------------------------
- neb:                     1  -595.76264714259776     
- neb:                     2  -595.75227446302119     
- neb:                     3  -595.71522288973847     
- neb:                     4  -595.66548006579421     
- neb:                     5  -595.63345698567980     
- neb:                     6  -595.62931089705978     
- neb:                     7  -595.63738608697213     
- neb:                     8  -595.64662431353679     
- neb:                     9  -595.64992843290713     
- neb:                    10  -595.64682363509269     
-
-
- XYZ FILE for bead_list:bead_list                                         
- ------------------------------------------
-                    6
- energy=  -595.76264714259776     
-C          -0.129967    1.217025    0.011417
-F          -0.349175    2.621331   -0.010145
-H           0.429645    0.964579    0.895286
-H           0.422060    0.933614   -0.867230
-H          -1.081276    0.715716    0.024032
-Cl          0.244232   -1.971061   -0.001723
-                    6
- energy=  -595.75227446302119     
-C          -0.151665    1.163159   -0.037091
-F          -0.259393    2.638971    0.150009
-H           0.387726    0.979404    0.830535
-H           0.395647    0.884765   -0.927939
-H          -1.112991    0.668521   -0.040150
-Cl          0.276195   -1.853617    0.076274
-                    6
- energy=  -595.71522288973847     
-C          -0.171227    1.084248   -0.089156
-F          -0.171183    2.677777    0.311784
-H           0.344280    1.012847    0.768843
-H           0.374309    0.831125   -0.988635
-H          -1.146033    0.616730   -0.099561
-Cl          0.305373   -1.741524    0.148362
-                    6
- energy=  -595.66548006579421     
-C          -0.184654    0.974878   -0.138140
-F          -0.090502    2.736681    0.465809
-H           0.300199    1.067768    0.710384
-H           0.358211    0.780408   -1.042936
-H          -1.176319    0.567073   -0.150501
-Cl          0.328583   -1.645604    0.207022
-                    6
- energy=  -595.63345698567980     
-C          -0.191759    0.852326   -0.178382
-F          -0.012932    2.797112    0.614112
-H           0.251979    1.134057    0.646755
-H           0.343092    0.732441   -1.091297
-H          -1.202462    0.520341   -0.196980
-Cl          0.347601   -1.555073    0.257430
-                    6
- energy=  -595.62931089705978     
-C          -0.197324    0.740364   -0.213221
-F           0.067801    2.846975    0.765680
-H           0.197735    1.198045    0.572546
-H           0.325408    0.681274   -1.137747
-H          -1.224529    0.471521   -0.244856
-Cl          0.366428   -1.456974    0.309237
-                    6
- energy=  -595.63738608697213     
-C          -0.206377    0.651969   -0.247894
-F           0.154729    2.891126    0.926934
-H           0.140917    1.248138    0.490201
-H           0.304655    0.624221   -1.185822
-H          -1.247681    0.418867   -0.301092
-Cl          0.389275   -1.353118    0.369311
-                    6
- energy=  -595.64662431353679     
-C          -0.223277    0.586098   -0.292823
-F           0.242412    2.934750    1.090179
-H           0.084526    1.285334    0.407116
-H           0.282566    0.565251   -1.233019
-H          -1.265203    0.360787   -0.356028
-Cl          0.414495   -1.251016    0.436213
-                    6
- energy=  -595.64992843290713     
-C          -0.240627    0.525585   -0.335151
-F           0.328642    2.980724    1.251403
-H           0.031470    1.313755    0.323926
-H           0.260366    0.506948   -1.283476
-H          -1.287751    0.305124   -0.407934
-Cl          0.443417   -1.150933    0.502869
-                    6
- energy=  -595.64682363509269     
-C          -0.260082    0.465317   -0.381633
-F           0.414123    3.040166    1.412717
-H          -0.019845    1.332382    0.243257
-H           0.240698    0.451436   -1.331036
-H          -1.309431    0.250979   -0.459095
-Cl          0.470054   -1.059075    0.567428
-
-      
-     NEB Method
-     algorithm      =         3 (QN Fixed Point - Damped Verlet)
-     maxiter        =        10
-     nbeads         =        10
-     nhist          =        10
-     natoms         =         6
-     stepsize       = 0.100E+00
-     trust          = 0.100E+00
-     kbeads         = 0.100E+00
-     Gmax tolerance = 0.450E-03
-     Grms tolerance = 0.300E-03
-     Xmax tolerance = 0.180E-03
-     Xrms tolerance = 0.120E-03
-      
-
-     Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
-     ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb    6    -595.670599    -595.633457    -595.762647    -595.629311  0.06642  0.01725  0.00674  0.00576     81.2
-                                                                    
-
- it,converged=                    6 F
- neb: iteration #                    7
- neb: using fixed point
- neb: |<s|s>|,<g|s>=   7.6266884258544720E-002  0.13240008868852676     
- neb: taking fixed point step, running internal beads
- neb: running bead                     2
+ neb: finished bead                     4
+ neb: final energy  -595.66437390201020     
+ neb: running bead                     5
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.36422067    1.62700680   -0.33667458     2.000
+     2   -0.02258569    5.29133443    1.16636178     1.720
+     3    0.46917544    2.14022695    1.20880629     1.300
+     4    0.64864158    1.37803464   -2.05593000     1.300
+     5   -2.26488572    0.97734190   -0.36939042     1.300
+     6    0.65613158   -2.94569328    0.48440790     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     19,     0 )       0
+    2 (     25,     0 )       0
+    3 (      9,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     27,     0 )       0
+ number of -cosmo- surface points =      109
+ molecular surface =    108.843 angstrom**2
+ molecular volume  =     67.261 angstrom**3
+ G(cav/disp)       =      1.404 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -36772,31 +30034,6 @@ Cl          0.470054   -1.059075    0.567428
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.28749966    2.20651668   -0.06980112     2.000
-     2   -0.48950707    4.97662910    0.28238893     1.720
-     3    0.73503448    1.83658280    1.57033683     1.300
-     4    0.74368188    1.67642720   -1.75623437     1.300
-     5   -2.10486239    1.26797482   -0.08042844     1.300
-     6    0.52540928   -3.49587917    0.15131913     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   173 )     173
-    2 (     24,   362 )     362
-    3 (      9,   134 )     134
-    4 (     10,   142 )     142
-    5 (     14,   135 )     135
-    6 (     28,   508 )     508
- number of -cosmo- surface points =      104
- molecular surface =     90.172 angstrom**2
- molecular volume  =     55.668 angstrom**3
- G(cav/disp)       =      1.311 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -36832,7 +30069,7 @@ Cl          0.470054   -1.059075    0.567428
 
 
 
- Forming initial guess at      81.3s
+ Forming initial guess at      81.2s
 
 
  Loading old vectors from job with title :
@@ -36853,286 +30090,2581 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 104
-rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 104
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.819D+04 #integrals = 1.676D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.7533103737  2.73D-02  7.95D-03     79.8
-                 2     -595.7533612801  4.47D-04  2.12D-04     79.9
-                 3     -595.7533616670  3.17D-05  1.65D-05     80.0
-                 4     -595.7533615818  2.82D-06  1.26D-06     80.0
-                 5     -595.7533616006  1.41D-07  4.60D-08     80.1
+                 1     -595.6316159190  2.39D-02  5.63D-03     81.3
+                 2     -595.6316649284  7.88D-04  5.84D-04     81.4
+                 3     -595.6316651257  1.32D-04  1.00D-04     81.6
+                 4     -595.6316651300  2.42D-05  1.75D-05     81.9
+                 5     -595.6316651346  4.53D-06  3.10D-06     82.1
+                 6     -595.6316651374  8.42D-07  5.68D-07     82.2
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7533616006
- (electrostatic) solvation energy =       595.7533616006 (******** kcal/mol)
+                 sol phase energy =      -595.6316651374
+ (electrostatic) solvation energy =       595.6316651374 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.753361600629
-      One-electron energy =  -1001.382301251333
-      Two-electron energy =    318.179687713942
- Nuclear repulsion energy =     80.928138468971
-             COSMO energy =      6.521113467790
+         Total SCF energy =   -595.631665137376
+      One-electron energy =  -1000.350879064188
+      Two-electron energy =    318.108867734395
+ Nuclear repulsion energy =     80.085361560676
+             COSMO energy =      6.524984631740
 
-        Time for solution =      0.4s
+        Time for solution =      1.0s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9728
-    2  -26.0967
-    3  -11.2220
-    4  -10.3618
-    5   -7.8246
-    6   -7.8246
-    7   -7.8246
-    8   -1.5117
-    9   -0.9489
-   10   -0.9274
-   11   -0.6540
-   12   -0.6399
-   13   -0.5984
-   14   -0.5095
-   15   -0.5090
-   16   -0.3630
-   17   -0.3628
-   18   -0.3596
-   19    0.2992
-   20    0.3261
-   21    0.3637
-   22    0.3804
-   23    0.7397
-   24    0.8676
-   25    0.8697
-   26    0.8755
-   27    0.9472
-   28    0.9582
+    1 -104.0023
+    2  -25.9161
+    3  -11.2522
+    4  -10.3914
+    5   -7.8545
+    6   -7.8537
+    7   -7.8537
+    8   -1.3235
+    9   -0.9951
+   10   -0.9390
+   11   -0.6606
+   12   -0.6214
+   13   -0.4276
+   14   -0.4272
+   15   -0.4202
+   16   -0.3855
+   17   -0.3851
+   18   -0.3576
+   19    0.1204
+   20    0.3020
+   21    0.3480
+   22    0.4084
+   23    0.7364
+   24    0.8286
+   25    0.8381
+   26    0.9223
+   27    0.9340
+   28    0.9355
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    9  Occ=2.000000D+00  E=-9.489377D-01
-              MO Center=  1.3D-01, -7.9D-01,  5.0D-02, r^2= 3.0D+00
+ Vector    8  Occ=2.000000D+00  E=-1.323484D+00
+              MO Center= -1.2D-02,  2.8D+00,  6.1D-01, r^2= 4.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.448764  6 Cl s                 30      0.446332  6 Cl s          
-    26     -0.373094  6 Cl s                  6      0.331912  1 C  s          
+    15      0.813803  2 F  s                 10     -0.251532  2 F  s          
+    11      0.233770  2 F  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.274086D-01
-              MO Center=  9.1D-03,  1.4D-01,  3.0D-02, r^2= 3.4D+00
+ Vector    9  Occ=2.000000D+00  E=-9.951338D-01
+              MO Center=  9.5D-02, -4.1D-01,  5.7D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.475304  1 C  s                 34     -0.344084  6 Cl s          
-    30     -0.328494  6 Cl s                 26      0.277822  6 Cl s          
-    15     -0.215894  2 F  s                  2      0.173510  1 C  s          
-     1     -0.163960  1 C  s          
+    30      0.408019  6 Cl s                  6      0.400921  1 C  s          
+    34      0.379462  6 Cl s                 26     -0.334215  6 Cl s          
+     2      0.157772  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.540206D-01
-              MO Center= -1.8D-01,  1.8D+00,  7.2D-02, r^2= 1.4D+00
+ Vector   10  Occ=2.000000D+00  E=-9.390101D-01
+              MO Center=  7.2D-02, -2.7D-01,  4.5D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.305839  2 F  pz                14      0.283366  2 F  pz         
-     5      0.246929  1 C  pz                 9      0.216597  1 C  pz         
-    16      0.200366  2 F  px                12      0.184901  2 F  px         
-    19      0.157877  3 H  s          
+     6      0.449583  1 C  s                 34     -0.413270  6 Cl s          
+    30     -0.382894  6 Cl s                 26      0.325224  6 Cl s          
+     2      0.179361  1 C  s                  1     -0.158807  1 C  s          
 
- Vector   12  Occ=2.000000D+00  E=-6.398687D-01
-              MO Center= -2.4D-01,  1.9D+00, -1.0D-02, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-6.606170D-01
+              MO Center= -1.3D-01,  9.9D-01, -2.3D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.349032  2 F  px                12      0.322459  2 F  px         
-     7      0.232683  1 C  px                 3      0.229291  1 C  px         
-    18     -0.207180  2 F  pz                14     -0.191376  2 F  pz         
+     5      0.349893  1 C  pz                19      0.255171  3 H  s          
+     9      0.249441  1 C  pz                 3      0.193793  1 C  px         
 
- Vector   13  Occ=2.000000D+00  E=-5.983570D-01
-              MO Center= -2.1D-01,  2.2D+00,  1.2D-01, r^2= 1.3D+00
+ Vector   12  Occ=2.000000D+00  E=-6.213639D-01
+              MO Center= -2.8D-01,  7.6D-01, -3.7D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.463812  2 F  py                13      0.389831  2 F  py         
-     4     -0.254221  1 C  py                18      0.188079  2 F  pz         
-    14      0.163547  2 F  pz                 8     -0.158487  1 C  py         
+     3      0.350306  1 C  px                 7      0.257423  1 C  px         
+    21      0.233421  4 H  s                 23     -0.229189  5 H  s          
+     5     -0.209598  1 C  pz                22      0.163539  4 H  s          
+    24     -0.161317  5 H  s                  9     -0.154836  1 C  pz         
 
- Vector   14  Occ=2.000000D+00  E=-5.094583D-01
-              MO Center= -1.9D-01,  1.8D+00,  2.1D-01, r^2= 1.5D+00
+ Vector   13  Occ=2.000000D+00  E=-4.276107D-01
+              MO Center=  6.3D-02,  1.4D+00,  4.3D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.342513  2 F  px                18      0.308240  2 F  pz         
-    12      0.289711  2 F  px                14      0.261589  2 F  pz         
-     3     -0.215184  1 C  px                19     -0.215641  3 H  s          
-     5     -0.199868  1 C  pz                20     -0.189390  3 H  s          
-    24      0.156236  5 H  s          
+    16      0.352523  2 F  px                12      0.290526  2 F  px         
+    18      0.285736  2 F  pz                32      0.273422  6 Cl py         
+    36      0.247356  6 Cl py                14      0.235892  2 F  pz         
+     8     -0.203882  1 C  py                17      0.168793  2 F  py         
 
- Vector   15  Occ=2.000000D+00  E=-5.090345D-01
-              MO Center= -1.9D-01,  1.7D+00, -1.0D-01, r^2= 1.7D+00
+ Vector   14  Occ=2.000000D+00  E=-4.271749D-01
+              MO Center= -9.4D-03,  2.6D+00,  5.9D-01, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18     -0.323353  2 F  pz                16      0.301584  2 F  px         
-    14     -0.273381  2 F  pz                12      0.254550  2 F  px         
-    22     -0.229830  4 H  s                  5      0.212477  1 C  pz         
-    21     -0.210901  4 H  s                  3     -0.200987  1 C  px         
-    24      0.171950  5 H  s                 23      0.159217  5 H  s          
+    16      0.457132  2 F  px                18     -0.414131  2 F  pz         
+    12      0.375772  2 F  px                14     -0.340916  2 F  pz         
 
- Vector   16  Occ=2.000000D+00  E=-3.630222D-01
-              MO Center=  2.8D-01, -1.8D+00,  8.0D-02, r^2= 1.3D+00
+ Vector   15  Occ=2.000000D+00  E=-4.201819D-01
+              MO Center=  3.1D-02,  2.0D+00,  5.1D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.580296  6 Cl pz                33      0.549516  6 Cl pz         
-    29     -0.263012  6 Cl pz         
+    17      0.402932  2 F  py                13      0.334406  2 F  py         
+    18     -0.299671  2 F  pz                14     -0.247760  2 F  pz         
+    16     -0.234922  2 F  px                32      0.207431  6 Cl py         
+    36      0.208402  6 Cl py                12     -0.194400  2 F  px         
+    20     -0.165765  3 H  s                  6      0.157481  1 C  s          
 
- Vector   17  Occ=2.000000D+00  E=-3.628325D-01
-              MO Center=  2.8D-01, -1.8D+00,  8.0D-02, r^2= 1.3D+00
+ Vector   16  Occ=2.000000D+00  E=-3.854881D-01
+              MO Center=  3.4D-01, -1.5D+00,  2.6D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.578700  6 Cl px                31      0.548375  6 Cl px         
-    27     -0.262425  6 Cl px         
+    37      0.539748  6 Cl pz                33      0.528018  6 Cl pz         
+    29     -0.250922  6 Cl pz                35      0.181275  6 Cl px         
+    31      0.176889  6 Cl px         
 
- Vector   18  Occ=2.000000D+00  E=-3.596281D-01
-              MO Center=  2.7D-01, -1.8D+00,  8.1D-02, r^2= 1.5D+00
+ Vector   17  Occ=2.000000D+00  E=-3.851253D-01
+              MO Center=  3.4D-01, -1.5D+00,  2.5D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.575322  6 Cl py                32      0.551906  6 Cl py         
-    28     -0.263379  6 Cl py         
+    35      0.536732  6 Cl px                31      0.525867  6 Cl px         
+    27     -0.249781  6 Cl px                37     -0.186865  6 Cl pz         
+    33     -0.183134  6 Cl pz         
 
- Vector   19  Occ=0.000000D+00  E= 2.992331D-01
-              MO Center= -6.8D-02,  1.1D+00,  1.0D-01, r^2= 2.5D+00
+ Vector   18  Occ=2.000000D+00  E=-3.576008D-01
+              MO Center=  1.8D-01,  4.4D-01,  4.2D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.462822  1 C  s                 20     -1.138523  3 H  s          
-     8     -0.953690  1 C  py                24     -0.722394  5 H  s          
-    22     -0.714206  4 H  s                 15      0.379746  2 F  s          
-    17     -0.279421  2 F  py                 4     -0.277973  1 C  py         
-     7      0.246343  1 C  px                 9      0.190141  1 C  pz         
+    36      0.446359  6 Cl py                32      0.403796  6 Cl py         
+    17     -0.392348  2 F  py                13     -0.314577  2 F  py         
+    28     -0.193497  6 Cl py                18     -0.173007  2 F  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.261300D-01
-              MO Center= -3.0D-01,  9.5D-01, -4.1D-01, r^2= 2.6D+00
+ Vector   19  Occ=0.000000D+00  E= 1.204061D-01
+              MO Center= -1.6D-01,  9.4D-01, -9.7D-02, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.664796  1 C  s                 22     -1.104253  4 H  s          
-    24     -1.037952  5 H  s                  9     -0.540334  1 C  pz         
-    15     -0.361733  2 F  s                 17      0.357030  2 F  py         
-     7     -0.306824  1 C  px                30      0.200301  6 Cl s          
-    13      0.195836  2 F  py                 8      0.169855  1 C  py         
+     8      0.673962  1 C  py                 4      0.428513  1 C  py         
+    36      0.258557  6 Cl py                17      0.231620  2 F  py         
+    32      0.175830  6 Cl py                 7     -0.166931  1 C  px         
+    13      0.157859  2 F  py                18      0.154229  2 F  pz         
 
- Vector   21  Occ=0.000000D+00  E= 3.637227D-01
-              MO Center= -3.7D-01,  7.9D-01, -4.3D-01, r^2= 2.7D+00
+ Vector   20  Occ=0.000000D+00  E= 3.020120D-01
+              MO Center= -4.0D-01,  6.1D-01, -6.0D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.508293  5 H  s                 22      1.446981  4 H  s          
-     7     -1.194347  1 C  px                 9      0.665392  1 C  pz         
-     3     -0.279246  1 C  px                 8     -0.167459  1 C  py         
-     5      0.156461  1 C  pz         
+     6      2.136708  1 C  s                 22     -1.344975  4 H  s          
+    24     -1.338677  5 H  s                  9     -0.442517  1 C  pz         
+    20     -0.411261  3 H  s                  8     -0.315250  1 C  py         
+     7     -0.208137  1 C  px                 1     -0.151902  1 C  s          
 
- Vector   22  Occ=0.000000D+00  E= 3.803657D-01
-              MO Center=  2.6D-01,  1.0D+00,  6.2D-01, r^2= 2.3D+00
+ Vector   21  Occ=0.000000D+00  E= 3.479511D-01
+              MO Center= -4.3D-01,  6.2D-01, -6.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.875014  3 H  s                  9     -1.158063  1 C  pz         
-     6     -0.726322  1 C  s                 22     -0.598466  4 H  s          
-     7     -0.593760  1 C  px                24     -0.561754  5 H  s          
-     8     -0.475438  1 C  py                15      0.348543  2 F  s          
-    17     -0.291777  2 F  py                 5     -0.235461  1 C  pz         
+    22      1.538611  4 H  s                 24     -1.538744  5 H  s          
+     7     -1.223414  1 C  px                 9      0.721290  1 C  pz         
+     3     -0.264255  1 C  px                 8     -0.164945  1 C  py         
+     5      0.155550  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.397239D-01
-              MO Center=  2.6D-01, -1.7D+00,  6.9D-02, r^2= 2.8D+00
+ Vector   22  Occ=0.000000D+00  E= 4.084213D-01
+              MO Center=  2.9D-01,  1.1D+00,  7.1D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.742455  6 Cl s                 34     -1.602355  6 Cl s          
-    26     -0.417126  6 Cl s                  6     -0.384489  1 C  s          
-     4     -0.274443  1 C  py                 8      0.188084  1 C  py         
-    20      0.173746  3 H  s                 32     -0.156277  6 Cl py         
+    20      2.567589  3 H  s                  9     -1.368297  1 C  pz         
+     6     -1.118866  1 C  s                  7     -0.749064  1 C  px         
+    24     -0.549157  5 H  s                 22     -0.512150  4 H  s          
+     8     -0.478370  1 C  py                 5     -0.193051  1 C  pz         
+    15     -0.171955  2 F  s          
 
- Vector   24  Occ=0.000000D+00  E= 8.676196D-01
-              MO Center=  1.9D-01, -1.4D+00,  7.2D-02, r^2= 3.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.363678D-01
+              MO Center=  4.0D-01, -1.7D+00,  3.1D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.150853  6 Cl pz                37     -1.063130  6 Cl pz         
-     9     -0.597484  1 C  pz                29     -0.334535  6 Cl pz         
-    21     -0.250444  4 H  s                 19      0.199700  3 H  s          
-     5      0.194929  1 C  pz                20      0.172112  3 H  s          
-    22     -0.165311  4 H  s          
+    30      1.746200  6 Cl s                 34     -1.611830  6 Cl s          
+    26     -0.415485  6 Cl s                 32     -0.305850  6 Cl py         
+     6     -0.292729  1 C  s                 36      0.282066  6 Cl py         
 
- Vector   25  Occ=0.000000D+00  E= 8.696643D-01
-              MO Center=  2.4D-01, -1.5D+00,  5.4D-02, r^2= 2.9D+00
+ Vector   24  Occ=0.000000D+00  E= 8.285683D-01
+              MO Center=  1.2D-01, -7.9D-01,  4.9D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.146070  6 Cl px                35     -1.060885  6 Cl px         
-     7     -0.541558  1 C  px                27     -0.332958  6 Cl px         
-    23     -0.248002  5 H  s                 32      0.199410  6 Cl py         
-    36     -0.183618  6 Cl py                 3      0.174659  1 C  px         
-    24     -0.172543  5 H  s                 19      0.154200  3 H  s          
+    33     -0.902732  6 Cl pz                 9      0.859043  1 C  pz         
+    37      0.799140  6 Cl pz                 7      0.363536  1 C  px         
+    19     -0.354369  3 H  s                  5     -0.339917  1 C  pz         
+    31     -0.339509  6 Cl px                20     -0.325681  3 H  s          
+    32     -0.312296  6 Cl py                35      0.300341  6 Cl px         
 
- Vector   26  Occ=0.000000D+00  E= 8.755200D-01
-              MO Center=  1.7D-01, -1.1D+00,  4.7D-02, r^2= 3.6D+00
+ Vector   25  Occ=0.000000D+00  E= 8.380783D-01
+              MO Center=  2.5D-01, -8.8D-01,  1.7D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.029372  6 Cl py                36     -0.916719  6 Cl py         
-     4     -0.498023  1 C  py                 8      0.411946  1 C  py         
-     6     -0.325338  1 C  s                 28     -0.301434  6 Cl py         
-    31     -0.200616  6 Cl px                35      0.180766  6 Cl px         
-    20      0.151647  3 H  s                 23      0.151329  5 H  s          
+    31      0.959281  6 Cl px                35     -0.861493  6 Cl px         
+     7     -0.686930  1 C  px                33     -0.423285  6 Cl pz         
+    37      0.381224  6 Cl pz                 3      0.298131  1 C  px         
+    23     -0.296225  5 H  s                 27     -0.280178  6 Cl px         
+     9      0.267403  1 C  pz                21      0.268597  4 H  s          
 
- Vector   27  Occ=0.000000D+00  E= 9.472276D-01
-              MO Center= -1.7D-01,  8.0D-01, -1.6D-01, r^2= 3.0D+00
+ Vector   26  Occ=0.000000D+00  E= 9.223352D-01
+              MO Center=  2.4D-01, -1.1D+00,  1.6D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.188632  1 C  pz                 7      0.747305  1 C  px         
-     5     -0.615960  1 C  pz                19     -0.502794  3 H  s          
-     3     -0.400763  1 C  px                33      0.394295  6 Cl pz         
-    37     -0.392220  6 Cl pz                23      0.282696  5 H  s          
-    21      0.242316  4 H  s                 31      0.231787  6 Cl px         
+    36     -1.061191  6 Cl py                32      1.044766  6 Cl py         
+    34     -0.414957  6 Cl s                 30      0.392629  6 Cl s          
+    35      0.374939  6 Cl px                31     -0.368006  6 Cl px         
+    37      0.358838  6 Cl pz                33     -0.352653  6 Cl pz         
+     8     -0.316780  1 C  py                28     -0.297414  6 Cl py         
 
- Vector   28  Occ=0.000000D+00  E= 9.581924D-01
-              MO Center= -6.9D-02,  9.0D-01,  7.9D-02, r^2= 2.9D+00
+ Vector   27  Occ=0.000000D+00  E= 9.340480D-01
+              MO Center=  3.1D-02,  1.3D-01, -1.7D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.118070  1 C  px                 9     -0.722229  1 C  pz         
-     3     -0.617624  1 C  px                21     -0.476629  4 H  s          
-    23      0.452089  5 H  s                  5      0.396821  1 C  pz         
-    35     -0.350570  6 Cl px                31      0.348041  6 Cl px         
-    33     -0.233011  6 Cl pz                37      0.234152  6 Cl pz         
+     7      1.179285  1 C  px                 3     -0.614721  1 C  px         
+     9      0.602005  1 C  pz                35     -0.565805  6 Cl px         
+    31      0.532093  6 Cl px                23      0.462167  5 H  s          
+    36     -0.419417  6 Cl py                32      0.373861  6 Cl py         
+    19     -0.278892  3 H  s                  5     -0.273746  1 C  pz         
+
+ Vector   28  Occ=0.000000D+00  E= 9.355453D-01
+              MO Center= -1.3D-01,  1.8D-01,  3.9D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.202408  1 C  pz                37     -0.632950  6 Cl pz         
+     5     -0.609755  1 C  pz                33      0.595570  6 Cl pz         
+     7     -0.517200  1 C  px                21      0.482965  4 H  s          
+    35      0.325390  6 Cl px                31     -0.296732  6 Cl px         
+     3      0.280133  1 C  px                19     -0.206679  3 H  s          
 
 
  center of mass
  --------------
- x =   0.07235850 y =   0.05214776 z =   0.13842977
+ x =   0.24624154 y =   0.31271225 z =   0.49038572
 
  moments of inertia (a.u.)
  ------------------
-         970.632107117798         118.457148378264           0.278632384562
-         118.457148378264          27.055703493867          -5.691381301992
-           0.278632384562          -5.691381301992         984.383059033958
+         892.552528206116          82.598541693207          -3.825242162690
+          82.598541693207          42.978859909990         -49.588312565056
+          -3.825242162690         -49.588312565056         886.150553133469
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.22   1.99  0.39  1.53  1.04  1.28
+    1 C    6     6.35   1.99  0.44  1.45  1.11  1.36
+    2 F    9     9.68   1.98  0.43  2.45  1.57  3.25
+    3 H    1     0.67   0.51  0.16
+    4 H    1     0.72   0.48  0.24
+    5 H    1     0.72   0.48  0.24
+    6 Cl  17    17.86   2.00  1.96  5.91  1.06  2.94  0.98  3.02
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.794324      0.000000      7.618573
+     1   0 1 0     -0.216843      0.000000     11.802868
+     1   0 0 1     -1.492286      0.000000     15.495629
+
+     2   2 0 0    -19.784485      0.000000     13.889747
+     2   1 1 0      1.720437      0.000000    -37.803649
+     2   1 0 1     -0.253714      0.000000      5.972063
+     2   0 2 0    -46.253471      0.000000    422.812486
+     2   0 1 1     -3.184943      0.000000     27.393227
+     2   0 0 2    -20.570361      0.000000     22.737274
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.364221   1.627007  -0.336675    0.027855   0.021381   0.054744
+   2 F      -0.022586   5.291334   1.166362    0.011819   0.014208   0.023561
+   3 H       0.469175   2.140227   1.208806   -0.046026  -0.007397  -0.081633
+   4 H       0.648642   1.378035  -2.055930   -0.002600  -0.016880   0.004730
+   5 H      -2.264886   0.977342  -0.369390    0.009397  -0.015418  -0.002217
+   6 Cl      0.656132  -2.945693   0.484408   -0.000444   0.004107   0.000816
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     5
+ neb: final energy  -595.63166513737633     
+ neb: running bead                     6
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.37847928    1.42560522   -0.40661112     2.000
+     2    0.13138766    5.38535157    1.45587805     1.720
+     3    0.36916508    2.25193229    1.06988193     1.300
+     4    0.61441116    1.28090744   -2.14566666     1.300
+     5   -2.30870151    0.88379956   -0.46288954     1.300
+     6    0.69447341   -2.75934465    0.58698830     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     19,     0 )       0
+    2 (     25,     0 )       0
+    3 (      8,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     27,     0 )       0
+ number of -cosmo- surface points =      108
+ molecular surface =    107.971 angstrom**2
+ molecular volume  =     66.906 angstrom**3
+ G(cav/disp)       =      1.400 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at      82.5s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at      82.5s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.6260997919  3.64D-02  1.15D-02     82.5
+                 2     -595.6262356565  2.07D-03  1.30D-03     82.6
+                 3     -595.6262373108  3.99D-04  2.56D-04     82.8
+                 4     -595.6262373682  7.95D-05  5.34D-05     83.1
+                 5     -595.6262373709  1.58D-05  1.08D-05     83.3
+                 6     -595.6262373727  3.15D-06  2.16D-06     83.5
+                 7     -595.6262373674  6.29D-07  4.36D-07     83.6
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.6262373674
+ (electrostatic) solvation energy =       595.6262373674 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.626237367393
+      One-electron energy =  -1001.202087698073
+      Two-electron energy =    318.576446733483
+ Nuclear repulsion energy =     80.512352757670
+             COSMO energy =      6.487050839527
+
+        Time for solution =      1.1s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0282
+    2  -25.8504
+    3  -11.2471
+    4  -10.4176
+    5   -7.8809
+    6   -7.8794
+    7   -7.8794
+    8   -1.2736
+    9   -1.0193
+   10   -0.9392
+   11   -0.6542
+   12   -0.6238
+   13   -0.4264
+   14   -0.4040
+   15   -0.4029
+   16   -0.3790
+   17   -0.3742
+   18   -0.3453
+   19    0.1093
+   20    0.3008
+   21    0.3458
+   22    0.4460
+   23    0.7329
+   24    0.8150
+   25    0.8254
+   26    0.9095
+   27    0.9340
+   28    0.9386
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.273582D+00
+              MO Center=  6.9D-02,  2.8D+00,  7.6D-01, r^2= 4.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.820296  2 F  s                 10     -0.251927  2 F  s          
+    11      0.230336  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.019257D+00
+              MO Center=  1.6D-01, -6.5D-01,  1.1D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.455132  6 Cl s                 34      0.409467  6 Cl s          
+    26     -0.369642  6 Cl s                  6      0.362236  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.391834D-01
+              MO Center=  1.7D-03, -1.5D-02, -2.4D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.508301  1 C  s                 34     -0.371349  6 Cl s          
+    30     -0.338161  6 Cl s                 26      0.286431  6 Cl s          
+     2      0.194566  1 C  s                  1     -0.175148  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.541583D-01
+              MO Center= -1.4D-01,  9.0D-01, -5.4D-02, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.343469  1 C  pz                 9      0.257850  1 C  pz         
+    19      0.255181  3 H  s                  3      0.187123  1 C  px         
+     4      0.157321  1 C  py         
+
+ Vector   12  Occ=2.000000D+00  E=-6.237658D-01
+              MO Center= -2.9D-01,  6.6D-01, -4.2D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.348861  1 C  px                 7      0.256190  1 C  px         
+    21      0.234223  4 H  s                 23     -0.228183  5 H  s          
+     5     -0.210511  1 C  pz                22      0.163333  4 H  s          
+    24     -0.161007  5 H  s                  9     -0.156164  1 C  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-4.264385D-01
+              MO Center=  2.4D-01, -5.7D-01,  2.8D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.463219  6 Cl py                36      0.437666  6 Cl py         
+    28     -0.220472  6 Cl py                 8     -0.176370  1 C  py         
+    17      0.166995  2 F  py         
+
+ Vector   14  Occ=2.000000D+00  E=-4.040131D-01
+              MO Center=  3.6D-01, -1.4D+00,  3.2D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.504585  6 Cl pz                37      0.497348  6 Cl pz         
+    31      0.241313  6 Cl px                29     -0.237988  6 Cl pz         
+    35      0.237866  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-4.028538D-01
+              MO Center=  3.6D-01, -1.4D+00,  3.0D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.507230  6 Cl px                35      0.499652  6 Cl px         
+    33     -0.254894  6 Cl pz                37     -0.251207  6 Cl pz         
+    27     -0.239051  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.789965D-01
+              MO Center=  6.9D-02,  2.8D+00,  7.6D-01, r^2= 5.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.554010  2 F  px                12      0.444479  2 F  px         
+    18     -0.307688  2 F  pz                14     -0.247063  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.742371D-01
+              MO Center=  7.5D-02,  2.7D+00,  7.5D-01, r^2= 8.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.482649  2 F  pz                14      0.385817  2 F  pz         
+    16      0.301308  2 F  px                20      0.251253  3 H  s          
+    17     -0.244806  2 F  py                12      0.242245  2 F  px         
+    13     -0.206026  2 F  py                 6     -0.198415  1 C  s          
+
+ Vector   18  Occ=2.000000D+00  E=-3.453026D-01
+              MO Center=  1.1D-01,  2.0D+00,  6.6D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.515749  2 F  py                13      0.414838  2 F  py         
+    36     -0.264832  6 Cl py                18      0.233072  2 F  pz         
+    32     -0.228059  6 Cl py                 6      0.197583  1 C  s          
+    14      0.184080  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 1.093096D-01
+              MO Center= -1.2D-01,  5.3D-01, -1.2D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.724406  1 C  py                 4      0.409275  1 C  py         
+    36      0.379981  6 Cl py                32      0.225844  6 Cl py         
+     7     -0.184392  1 C  px                 9     -0.153057  1 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 3.008273D-01
+              MO Center= -4.4D-01,  5.6D-01, -6.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.092967  1 C  s                 24     -1.371928  5 H  s          
+    22     -1.362519  4 H  s                  9     -0.538873  1 C  pz         
+     7     -0.283563  1 C  px                20     -0.277021  3 H  s          
+     8     -0.222759  1 C  py         
+
+ Vector   21  Occ=0.000000D+00  E= 3.457551D-01
+              MO Center= -4.4D-01,  5.7D-01, -6.9D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.552458  4 H  s                 24     -1.543457  5 H  s          
+     7     -1.242698  1 C  px                 9      0.725271  1 C  pz         
+     3     -0.259121  1 C  px                 8     -0.165736  1 C  py         
+     5      0.151352  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 4.459719D-01
+              MO Center=  2.5D-01,  1.2D+00,  6.6D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.641517  3 H  s                  9     -1.325137  1 C  pz         
+     6     -1.257573  1 C  s                  7     -0.687050  1 C  px         
+     8     -0.683083  1 C  py                24     -0.474713  5 H  s          
+    22     -0.447606  4 H  s                 15     -0.291402  2 F  s          
+    17      0.258664  2 F  py                 5     -0.183555  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.329455D-01
+              MO Center=  4.5D-01, -1.7D+00,  3.9D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.730236  6 Cl s                 34     -1.621762  6 Cl s          
+    26     -0.406124  6 Cl s                 32     -0.367651  6 Cl py         
+    36      0.313959  6 Cl py                 6     -0.258795  1 C  s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.149821D-01
+              MO Center=  1.8D-01, -8.4D-01,  1.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.897855  6 Cl pz                37     -0.785231  6 Cl pz         
+     9     -0.704636  1 C  pz                32      0.395425  6 Cl py         
+    36     -0.366493  6 Cl py                31      0.351600  6 Cl px         
+    19      0.341360  3 H  s                  8     -0.336106  1 C  py         
+     5      0.304947  1 C  pz                35     -0.304227  6 Cl px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.253935D-01
+              MO Center=  2.7D-01, -9.2D-01,  2.2D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.969572  6 Cl px                35     -0.868076  6 Cl px         
+     7     -0.595799  1 C  px                33     -0.452234  6 Cl pz         
+    37      0.407359  6 Cl pz                27     -0.282699  6 Cl px         
+     3      0.275389  1 C  px                23     -0.272525  5 H  s          
+     9      0.260418  1 C  pz                21      0.255217  4 H  s          
+
+ Vector   26  Occ=0.000000D+00  E= 9.094970D-01
+              MO Center=  1.6D-01, -7.7D-01,  9.7D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.156503  6 Cl py                32     -0.989388  6 Cl py         
+    34      0.721794  6 Cl s                  8      0.613844  1 C  py         
+    30     -0.595847  6 Cl s                 35     -0.376142  6 Cl px         
+    37     -0.377401  6 Cl pz                33      0.338079  6 Cl pz         
+    31      0.332935  6 Cl px                28      0.276517  6 Cl py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.340074D-01
+              MO Center=  1.3D-02,  2.9D-01,  1.7D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.217702  1 C  px                 3     -0.629402  1 C  px         
+    35     -0.629497  6 Cl px                 9     -0.544234  1 C  pz         
+    31      0.545389  6 Cl px                23      0.446876  5 H  s          
+    21     -0.392810  4 H  s                 37      0.298157  6 Cl pz         
+     5      0.287228  1 C  pz                33     -0.259644  6 Cl pz         
+
+ Vector   28  Occ=0.000000D+00  E= 9.386336D-01
+              MO Center= -1.1D-01,  4.5D-02, -1.6D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.291271  1 C  pz                37     -0.658810  6 Cl pz         
+     5     -0.639291  1 C  pz                33      0.581556  6 Cl pz         
+     7      0.563514  1 C  px                19     -0.405442  3 H  s          
+     8      0.356866  1 C  py                 3     -0.292692  1 C  px         
+    20     -0.280324  3 H  s                 36     -0.277900  6 Cl py         
+
+
+ center of mass
+ --------------
+ x =   0.30299502 y =   0.39687097 z =   0.60523515
+
+ moments of inertia (a.u.)
+ ------------------
+         873.356242830823          68.764102884862          -7.230507968953
+          68.764102884862          53.506852255627         -68.034543195453
+          -7.230507968953         -68.034543195453         856.785428653200
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.41   1.99  0.44  1.46  1.15  1.37
+    2 F    9     9.79   1.98  0.42  2.47  1.58  3.34
+    3 H    1     0.66   0.49  0.16
+    4 H    1     0.71   0.48  0.23
+    5 H    1     0.71   0.48  0.23
+    6 Cl  17    17.72   2.00  1.96  5.91  1.07  2.94  0.96  2.89
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.883203      0.000000      9.392536
+     1   0 1 0     -1.497580      0.000000     14.529576
+     1   0 0 1     -1.934602      0.000000     19.103363
+
+     2   2 0 0    -19.609022      0.000000     15.057717
+     2   1 1 0      0.706170      0.000000    -29.868299
+     2   1 0 1     -0.472651      0.000000      9.720250
+     2   0 2 0    -48.133109      0.000000    410.142939
+     2   0 1 1     -5.445826      0.000000     38.802583
+     2   0 0 2    -21.280901      0.000000     31.888463
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.378479   1.425605  -0.406611    0.021524   0.069837   0.054836
+   2 F       0.131388   5.385352   1.455878    0.003454   0.002922   0.006317
+   3 H       0.369165   2.251932   1.069882   -0.034445  -0.042082  -0.070314
+   4 H       0.614411   1.280907  -2.145667   -0.001799  -0.011855   0.006512
+   5 H      -2.308702   0.883800  -0.462890    0.009599  -0.010965   0.000378
+   6 Cl      0.694473  -2.759345   0.586988    0.001667  -0.007857   0.002271
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     6
+ neb: final energy  -595.62623736739295     
+ neb: running bead                     7
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.41265348    1.27251845   -0.49709707     2.000
+     2    0.29301252    5.46901948    1.75437001     1.720
+     3    0.26411974    2.34083191    0.91845416     1.300
+     4    0.58126474    1.17410100   -2.23795012     1.300
+     5   -2.35328353    0.78290718   -0.56285854     1.300
+     6    0.74979652   -2.57112658    0.72266252     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     19,     0 )       0
+    2 (     27,     0 )       0
+    3 (      8,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     27,     0 )       0
+ number of -cosmo- surface points =      110
+ molecular surface =    104.635 angstrom**2
+ molecular volume  =     64.795 angstrom**3
+ G(cav/disp)       =      1.383 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at      83.8s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at      83.8s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.6346841380  4.22D-02  1.58D-02     83.8
+                 2     -595.6348430114  1.73D-03  8.65D-04     83.9
+                 3     -595.6348436627  2.74D-04  1.47D-04     84.1
+                 4     -595.6348436808  4.89D-05  3.19D-05     84.4
+                 5     -595.6348436860  9.35D-06  6.94D-06     84.5
+                 6     -595.6348436887  1.92D-06  1.54D-06     84.7
+                 7     -595.6348436900  4.04D-07  3.29D-07     84.8
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.6348436900
+ (electrostatic) solvation energy =       595.6348436900 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.634843689970
+      One-electron energy =  -1001.754922454781
+      Two-electron energy =    318.828440415998
+ Nuclear repulsion energy =     80.827573850069
+             COSMO energy =      6.464064498745
+
+        Time for solution =      1.0s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0484
+    2  -25.8221
+    3  -11.2362
+    4  -10.4384
+    5   -7.9018
+    6   -7.8998
+    7   -7.8997
+    8   -1.2499
+    9   -1.0394
+   10   -0.9333
+   11   -0.6376
+   12   -0.6193
+   13   -0.4398
+   14   -0.4177
+   15   -0.4168
+   16   -0.3574
+   17   -0.3551
+   18   -0.3362
+   19    0.1157
+   20    0.3044
+   21    0.3473
+   22    0.4774
+   23    0.7298
+   24    0.8097
+   25    0.8182
+   26    0.8896
+   27    0.9373
+   28    0.9428
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.249925D+00
+              MO Center=  1.5D-01,  2.9D+00,  9.2D-01, r^2= 3.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.823406  2 F  s                 10     -0.252405  2 F  s          
+    11      0.229463  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.039389D+00
+              MO Center=  2.1D-01, -7.4D-01,  1.8D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.483499  6 Cl s                 34      0.423836  6 Cl s          
+    26     -0.390333  6 Cl s                  6      0.335228  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.333233D-01
+              MO Center= -5.6D-02,  1.2D-01, -8.9D-02, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.550237  1 C  s                 34     -0.343039  6 Cl s          
+    30     -0.307725  6 Cl s                 26      0.259210  6 Cl s          
+     2      0.196750  1 C  s                  1     -0.183538  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.376106D-01
+              MO Center= -1.6D-01,  8.3D-01, -8.7D-02, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.322577  1 C  pz                 9      0.257011  1 C  pz         
+    19      0.251784  3 H  s                  4      0.190392  1 C  py         
+     3      0.181784  1 C  px         
+
+ Vector   12  Occ=2.000000D+00  E=-6.193439D-01
+              MO Center= -2.9D-01,  5.7D-01, -4.6D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.340533  1 C  px                 7      0.251432  1 C  px         
+    21      0.235435  4 H  s                 23     -0.221865  5 H  s          
+     5     -0.215312  1 C  pz                 9     -0.167559  1 C  pz         
+    22      0.161113  4 H  s                 24     -0.161346  5 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-4.397852D-01
+              MO Center=  2.7D-01, -8.2D-01,  2.8D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.476482  6 Cl py                36      0.435694  6 Cl py         
+    28     -0.226343  6 Cl py                 8     -0.175838  1 C  py         
+
+ Vector   14  Occ=2.000000D+00  E=-4.176853D-01
+              MO Center=  3.9D-01, -1.3D+00,  3.8D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.497205  6 Cl pz                37      0.476140  6 Cl pz         
+    31      0.245445  6 Cl px                35      0.235191  6 Cl px         
+    29     -0.233043  6 Cl pz                32      0.161236  6 Cl py         
+    36      0.152734  6 Cl py         
+
+ Vector   15  Occ=2.000000D+00  E=-4.167959D-01
+              MO Center=  3.8D-01, -1.3D+00,  3.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.509647  6 Cl px                35      0.487793  6 Cl px         
+    33     -0.269158  6 Cl pz                37     -0.258649  6 Cl pz         
+    27     -0.238698  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.574142D-01
+              MO Center=  1.5D-01,  2.9D+00,  9.3D-01, r^2= 4.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.569823  2 F  px                12      0.452740  2 F  px         
+    18     -0.289854  2 F  pz                14     -0.230616  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.551321D-01
+              MO Center=  1.6D-01,  2.8D+00,  9.2D-01, r^2= 6.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.526559  2 F  pz                14      0.415680  2 F  pz         
+    16      0.293172  2 F  px                12      0.232412  2 F  px         
+    17     -0.205269  2 F  py                13     -0.171064  2 F  py         
+    20      0.168448  3 H  s          
+
+ Vector   18  Occ=2.000000D+00  E=-3.362245D-01
+              MO Center=  1.5D-01,  2.5D+00,  8.4D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.550198  2 F  py                13      0.447097  2 F  py         
+     6      0.284134  1 C  s                 20     -0.261731  3 H  s          
+    18      0.210706  2 F  pz                 9      0.179682  1 C  pz         
+    14      0.169672  2 F  pz                36     -0.153125  6 Cl py         
+
+ Vector   19  Occ=0.000000D+00  E= 1.156946D-01
+              MO Center= -8.7D-02,  2.7D-01, -1.2D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.755079  1 C  py                36      0.472955  6 Cl py         
+     4      0.373430  1 C  py                 6     -0.265827  1 C  s          
+    32      0.251741  6 Cl py                34      0.222581  6 Cl s          
+     7     -0.213425  1 C  px                 9     -0.209999  1 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 3.044264D-01
+              MO Center= -4.9D-01,  5.0D-01, -7.2D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.072475  1 C  s                 24     -1.398592  5 H  s          
+    22     -1.354438  4 H  s                  9     -0.580247  1 C  pz         
+     7     -0.324617  1 C  px                20     -0.221913  3 H  s          
+     8     -0.176937  1 C  py         
+
+ Vector   21  Occ=0.000000D+00  E= 3.472872D-01
+              MO Center= -4.4D-01,  5.2D-01, -7.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.576356  4 H  s                 24     -1.541215  5 H  s          
+     7     -1.263723  1 C  px                 9      0.736628  1 C  pz         
+     3     -0.252993  1 C  px                 8     -0.162315  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 4.773775D-01
+              MO Center=  1.8D-01,  1.2D+00,  5.5D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.557287  3 H  s                  6     -1.235358  1 C  s          
+     9     -1.227762  1 C  pz                 8     -0.830702  1 C  py         
+     7     -0.603912  1 C  px                24     -0.422121  5 H  s          
+    22     -0.396322  4 H  s                 15     -0.329855  2 F  s          
+    17      0.312820  2 F  py                 5     -0.183065  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.297536D-01
+              MO Center=  5.0D-01, -1.7D+00,  4.8D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.714365  6 Cl s                 34     -1.634371  6 Cl s          
+    32     -0.405688  6 Cl py                26     -0.397209  6 Cl s          
+    36      0.323036  6 Cl py                 6     -0.241549  1 C  s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.096732D-01
+              MO Center=  2.3D-01, -8.8D-01,  2.4D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.927397  6 Cl pz                37     -0.811867  6 Cl pz         
+     9     -0.558459  1 C  pz                32      0.464291  6 Cl py         
+    36     -0.440964  6 Cl py                 8     -0.343161  1 C  py         
+    19      0.313310  3 H  s                 31      0.296031  6 Cl px         
+    29     -0.270693  6 Cl pz                 5      0.268684  1 C  pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.182008D-01
+              MO Center=  3.1D-01, -9.7D-01,  2.8D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.011737  6 Cl px                35     -0.909956  6 Cl px         
+     7     -0.490729  1 C  px                33     -0.425881  6 Cl pz         
+    37      0.389459  6 Cl pz                27     -0.294055  6 Cl px         
+    23     -0.248591  5 H  s                  3      0.236342  1 C  px         
+    21      0.220246  4 H  s                 32      0.211987  6 Cl py         
+
+ Vector   26  Occ=0.000000D+00  E= 8.895712D-01
+              MO Center=  1.2D-01, -5.8D-01,  9.4D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.154822  6 Cl py                34      0.912505  6 Cl s          
+    32     -0.883635  6 Cl py                 8      0.796896  1 C  py         
+    30     -0.687561  6 Cl s                 37     -0.495082  6 Cl pz         
+    35     -0.435756  6 Cl px                33      0.403526  6 Cl pz         
+    31      0.353383  6 Cl px                 4     -0.349405  1 C  py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.372593D-01
+              MO Center= -1.0D-01,  3.1D-01,  2.8D-02, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.040162  1 C  px                 9     -0.950797  1 C  pz         
+     3     -0.524271  1 C  px                35     -0.506962  6 Cl px         
+     5      0.489776  1 C  pz                21     -0.480115  4 H  s          
+    37      0.460878  6 Cl pz                31      0.400359  6 Cl px         
+    23      0.373529  5 H  s                 33     -0.375060  6 Cl pz         
+
+ Vector   28  Occ=0.000000D+00  E= 9.428439D-01
+              MO Center= -5.1D-02,  1.2D-01, -2.5D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.041141  1 C  pz                 7      0.914990  1 C  px         
+     8      0.550061  1 C  py                 5     -0.527354  1 C  pz         
+    37     -0.495737  6 Cl pz                 3     -0.471195  1 C  px         
+    19     -0.407612  3 H  s                 33      0.404321  6 Cl pz         
+    35     -0.405188  6 Cl px                23      0.354491  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.36692977 y =   0.48694911 z =   0.73544164
+
+ moments of inertia (a.u.)
+ ------------------
+         858.618476512627          56.143165067947         -12.826452797801
+          56.143165067947          68.639917388247         -84.086121525251
+         -12.826452797801         -84.086121525251         830.052946970207
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.50   1.99  0.42  1.48  1.19  1.42
+    2 F    9     9.83   1.98  0.42  2.47  1.58  3.38
+    3 H    1     0.66   0.47  0.19
+    4 H    1     0.71   0.48  0.23
+    5 H    1     0.72   0.48  0.24
+    6 Cl  17    17.59   2.00  1.96  5.91  1.08  2.95  0.94  2.76
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.968508      0.000000     11.399834
+     1   0 1 0     -2.389102      0.000000     17.444974
+     1   0 0 1     -2.306013      0.000000     23.209656
+
+     2   2 0 0    -19.609789      0.000000     17.297288
+     2   1 1 0     -0.307486      0.000000    -22.042884
+     2   1 0 1     -0.817422      0.000000     15.334998
+     2   0 2 0    -48.789702      0.000000    398.760099
+     2   0 1 1     -7.409273      0.000000     50.051498
+     2   0 0 2    -22.208979      0.000000     44.229848
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.412653   1.272518  -0.497097    0.124776   0.053568   0.010850
+   2 F       0.293013   5.469019   1.754370   -0.000460   0.003867   0.000704
+   3 H       0.264120   2.340832   0.918454   -0.019972  -0.050273  -0.046920
+   4 H       0.581265   1.174101  -2.237950   -0.036904  -0.000008   0.017158
+   5 H      -2.353284   0.782907  -0.562859    0.010697  -0.006510   0.002638
+   6 Cl      0.749797  -2.571127   0.722663   -0.078138  -0.000643   0.015570
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     7
+ neb: final energy  -595.63484368997024     
+ neb: running bead                     8
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.42219854    1.11297765   -0.55639319     2.000
+     2    0.46031240    5.55551199    2.06080206     1.720
+     3    0.15958779    2.41291864    0.76293039     1.300
+     4    0.52842144    1.08101889   -2.33139067     1.300
+     5   -2.39149005    0.68028243   -0.66568642     1.300
+     6    0.78762348   -2.37445817    0.82731878     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     29,     0 )       0
+    3 (      7,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     25,     0 )       0
+ number of -cosmo- surface points =      108
+ molecular surface =    103.804 angstrom**2
+ molecular volume  =     64.098 angstrom**3
+ G(cav/disp)       =      1.379 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at      85.0s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at      85.0s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.6453635537  3.21D-02  1.13D-02     85.0
+                 2     -595.6454645520  1.99D-03  1.69D-03     85.2
+                 3     -595.6454658291  4.42D-04  3.87D-04     85.3
+                 4     -595.6454658899  9.85D-05  8.66D-05     85.5
+                 5     -595.6454658948  2.19D-05  1.93D-05     85.8
+                 6     -595.6454658922  4.88D-06  4.30D-06     85.9
+                 7     -595.6454658935  1.09D-06  9.64D-07     86.1
+                 8     -595.6454658926  2.48D-07  2.16D-07     86.2
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.6454658926
+ (electrostatic) solvation energy =       595.6454658926 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.645465892628
+      One-electron energy =  -1002.906020250333
+      Two-electron energy =    319.323850818510
+ Nuclear repulsion energy =     81.477421066690
+             COSMO energy =      6.459282472506
+
+        Time for solution =      1.2s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0660
+    2  -25.8125
+    3  -11.2271
+    4  -10.4570
+    5   -7.9206
+    6   -7.9179
+    7   -7.9179
+    8   -1.2394
+    9   -1.0629
+   10   -0.9252
+   11   -0.6233
+   12   -0.6110
+   13   -0.4625
+   14   -0.4292
+   15   -0.4273
+   16   -0.3491
+   17   -0.3484
+   18   -0.3318
+   19    0.1363
+   20    0.3052
+   21    0.3446
+   22    0.4854
+   23    0.7288
+   24    0.8067
+   25    0.8124
+   26    0.8735
+   27    0.9418
+   28    0.9500
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.239439D+00
+              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 3.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.825714  2 F  s                 10     -0.252876  2 F  s          
+    11      0.229630  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.062946D+00
+              MO Center=  2.3D-01, -7.4D-01,  2.2D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.497259  6 Cl s                 34      0.418270  6 Cl s          
+    26     -0.398299  6 Cl s                  6      0.326679  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.251688D-01
+              MO Center= -7.9D-02,  1.5D-01, -1.3D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.572520  1 C  s                 34     -0.335564  6 Cl s          
+    30     -0.296791  6 Cl s                 26      0.247721  6 Cl s          
+     2      0.190589  1 C  s                  1     -0.185291  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.232950D-01
+              MO Center= -1.5D-01,  7.4D-01, -1.3D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.310713  1 C  pz                 9      0.256618  1 C  pz         
+    19      0.247438  3 H  s                  4      0.212263  1 C  py         
+     8      0.174775  1 C  py                 3      0.153686  1 C  px         
+
+ Vector   12  Occ=2.000000D+00  E=-6.109711D-01
+              MO Center= -3.1D-01,  4.7D-01, -4.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.337545  1 C  px                 7      0.263419  1 C  px         
+    21      0.224810  4 H  s                 23     -0.221129  5 H  s          
+     5     -0.198408  1 C  pz                22      0.162060  4 H  s          
+    24     -0.162052  5 H  s                  9     -0.155985  1 C  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-4.625395D-01
+              MO Center=  2.6D-01, -7.7D-01,  2.7D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.457971  6 Cl py                36      0.388950  6 Cl py         
+    28     -0.216765  6 Cl py                 8     -0.190825  1 C  py         
+     4     -0.169760  1 C  py         
+
+ Vector   14  Occ=2.000000D+00  E=-4.291514D-01
+              MO Center=  4.0D-01, -1.2D+00,  4.3D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.472379  6 Cl pz                37      0.439668  6 Cl pz         
+    31      0.256531  6 Cl px                35      0.239207  6 Cl px         
+    32      0.224588  6 Cl py                29     -0.219999  6 Cl pz         
+    36      0.209485  6 Cl py         
+
+ Vector   15  Occ=2.000000D+00  E=-4.273460D-01
+              MO Center=  3.9D-01, -1.2D+00,  4.0D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.500301  6 Cl px                35      0.466853  6 Cl px         
+    33     -0.296718  6 Cl pz                37     -0.276135  6 Cl pz         
+    27     -0.232834  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.490749D-01
+              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.587457  2 F  px                12      0.465788  2 F  px         
+    18     -0.260420  2 F  pz                14     -0.206741  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.483570D-01
+              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.536194  2 F  pz                14      0.423835  2 F  pz         
+    16      0.258647  2 F  px                17     -0.244423  2 F  py         
+    12      0.204689  2 F  px                13     -0.197011  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.318312D-01
+              MO Center=  2.2D-01,  2.7D+00,  1.0D+00, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.543393  2 F  py                13      0.443319  2 F  py         
+    20     -0.329189  3 H  s                  6      0.311903  1 C  s          
+    18      0.228293  2 F  pz                14      0.186689  2 F  pz         
+     9      0.181726  1 C  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 1.363352D-01
+              MO Center= -3.2D-02,  3.9D-02, -7.7D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.771704  1 C  py                36      0.576565  6 Cl py         
+     6     -0.504067  1 C  s                  4      0.335492  1 C  py         
+    34      0.334394  6 Cl s                  9     -0.273630  1 C  pz         
+    32      0.268902  6 Cl py                 7     -0.258254  1 C  px         
+    37     -0.224675  6 Cl pz                35     -0.195578  6 Cl px         
+
+ Vector   20  Occ=0.000000D+00  E= 3.051945D-01
+              MO Center= -5.3D-01,  4.5D-01, -7.6D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.030169  1 C  s                 24     -1.416965  5 H  s          
+    22     -1.338017  4 H  s                  9     -0.634014  1 C  pz         
+     7     -0.392001  1 C  px                20     -0.187111  3 H  s          
+    30      0.159419  6 Cl s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.445736D-01
+              MO Center= -4.4D-01,  4.7D-01, -8.0D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.577399  4 H  s                 24     -1.490587  5 H  s          
+     7     -1.246429  1 C  px                 9      0.742559  1 C  pz         
+     3     -0.246633  1 C  px                 8     -0.169151  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 4.854069D-01
+              MO Center=  1.1D-01,  1.2D+00,  4.3D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.392197  3 H  s                  6     -1.157426  1 C  s          
+     9     -1.089331  1 C  pz                 8     -0.916862  1 C  py         
+     7     -0.501210  1 C  px                24     -0.367111  5 H  s          
+    22     -0.359541  4 H  s                 15     -0.298054  2 F  s          
+    17      0.298201  2 F  py                 5     -0.181894  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.288436D-01
+              MO Center=  5.3D-01, -1.6D+00,  5.7D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.696180  6 Cl s                 34     -1.658226  6 Cl s          
+    32     -0.435788  6 Cl py                26     -0.386605  6 Cl s          
+    36      0.313908  6 Cl py                 6     -0.205433  1 C  s          
+     8     -0.191030  1 C  py                33      0.183800  6 Cl pz         
+    31      0.156612  6 Cl px         
+
+ Vector   24  Occ=0.000000D+00  E= 8.067431D-01
+              MO Center=  3.0D-01, -9.2D-01,  3.3D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.901191  6 Cl pz                37     -0.791431  6 Cl pz         
+    32      0.573811  6 Cl py                36     -0.559554  6 Cl py         
+     9     -0.373098  1 C  pz                31      0.336309  6 Cl px         
+     8     -0.329207  1 C  py                35     -0.286864  6 Cl px         
+    19      0.284402  3 H  s                 29     -0.261843  6 Cl pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.123511D-01
+              MO Center=  3.4D-01, -9.7D-01,  3.4D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.015890  6 Cl px                35     -0.922471  6 Cl px         
+    33     -0.487439  6 Cl pz                37      0.447063  6 Cl pz         
+     7     -0.368324  1 C  px                27     -0.294110  6 Cl px         
+    23     -0.222234  5 H  s                 21      0.213860  4 H  s          
+     3      0.205934  1 C  px                 9      0.182632  1 C  pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.734698D-01
+              MO Center=  1.5D-01, -5.8D-01,  1.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.185199  6 Cl py                34      1.137450  6 Cl s          
+     8      0.933603  1 C  py                32     -0.811309  6 Cl py         
+    30     -0.788598  6 Cl s                 37     -0.631362  6 Cl pz         
+    35     -0.522866  6 Cl px                33      0.470472  6 Cl pz         
+    31      0.383660  6 Cl px                 4     -0.364527  1 C  py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.418082D-01
+              MO Center= -6.1D-02,  3.4D-01, -3.9D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.235921  1 C  px                 9     -0.716511  1 C  pz         
+     3     -0.637135  1 C  px                35     -0.568222  6 Cl px         
+    23      0.455883  5 H  s                 21     -0.453579  4 H  s          
+    31      0.406720  6 Cl px                 5      0.366112  1 C  pz         
+    37      0.345488  6 Cl pz                33     -0.251307  6 Cl pz         
+
+ Vector   28  Occ=0.000000D+00  E= 9.499539D-01
+              MO Center= -1.4D-01,  1.2D-01, -2.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.244713  1 C  pz                 8      0.651074  1 C  py         
+     7      0.647239  1 C  px                 5     -0.621959  1 C  pz         
+    37     -0.514865  6 Cl pz                19     -0.448737  3 H  s          
+    36     -0.432978  6 Cl py                33      0.370177  6 Cl pz         
+     3     -0.332499  1 C  px                32      0.314116  6 Cl py         
+
+
+ center of mass
+ --------------
+ x =   0.42765594 y =   0.58089522 z =   0.85741933
+
+ moments of inertia (a.u.)
+ ------------------
+         846.738997783107          40.267454736632         -18.815275192535
+          40.267454736632          85.436174054918        -105.880683536974
+         -18.815275192535        -105.880683536974         803.924560250429
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.61   1.99  0.39  1.50  1.22  1.51
+    2 F    9     9.84   1.98  0.42  2.47  1.58  3.39
+    3 H    1     0.67   0.46  0.21
+    4 H    1     0.72   0.48  0.24
+    5 H    1     0.72   0.48  0.24
+    6 Cl  17    17.44   2.00  1.96  5.91  1.10  2.96  0.91  2.61
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -1.039891      0.000000     13.295739
+     1   0 1 0     -3.131782      0.000000     20.485905
+     1   0 0 1     -2.556474      0.000000     27.039132
+
+     2   2 0 0    -19.668446      0.000000     19.546382
+     2   1 1 0     -1.397554      0.000000    -12.267572
+     2   1 0 1     -1.175363      0.000000     21.506212
+     2   0 2 0    -49.001258      0.000000    388.506176
+     2   0 1 1     -9.276904      0.000000     64.796157
+     2   0 0 2    -23.271645      0.000000     58.175928
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.422199   1.112978  -0.556393    0.007369   0.060302   0.020372
+   2 F       0.460312   5.555512   2.060802   -0.002968   0.005250  -0.001014
+   3 H       0.159588   2.412919   0.762930   -0.009956  -0.042804  -0.029366
+   4 H       0.528421   1.081019  -2.331391   -0.000984  -0.003906   0.005265
+   5 H      -2.391490   0.680282  -0.665686    0.003957  -0.004823   0.001660
+   6 Cl      0.787623  -2.374458   0.827319    0.002582  -0.014018   0.003082
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     8
+ neb: final energy  -595.64546589262784     
+ neb: running bead                     9
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.45763921    0.99912534   -0.63617208     2.000
+     2    0.62133042    5.64223013    2.36509177     1.720
+     3    0.06053607    2.47176605    0.61073035     1.300
+     4    0.49330471    0.95920421   -2.42339736     1.300
+     5   -2.43304674    0.57671453   -0.76824633     1.300
+     6    0.83777127   -2.18078883    0.94957461     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     20,     0 )       0
+    2 (     29,     0 )       0
+    3 (      7,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      111
+ molecular surface =    105.282 angstrom**2
+ molecular volume  =     64.800 angstrom**3
+ G(cav/disp)       =      1.386 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at      86.4s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at      86.4s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.6511290702  1.73D-02  6.92D-03     86.4
+                 2     -595.6511569271  8.88D-04  7.59D-04     86.5
+                 3     -595.6511571531  1.91D-04  1.68D-04     86.8
+                 4     -595.6511571644  4.16D-05  3.68D-05     87.0
+                 5     -595.6511571663  9.07D-06  8.04D-06     87.1
+                 6     -595.6511571698  1.98D-06  1.76D-06     87.3
+                 7     -595.6511571671  4.30D-07  3.75D-07     87.4
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.6511571671
+ (electrostatic) solvation energy =       595.6511571671 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.651157167130
+      One-electron energy =  -1003.311146943394
+      Two-electron energy =    319.451591783468
+ Nuclear repulsion energy =     81.707364632921
+             COSMO energy =      6.501033359876
+
+        Time for solution =      1.0s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0757
+    2  -25.8102
+    3  -11.2266
+    4  -10.4680
+    5   -7.9317
+    6   -7.9285
+    7   -7.9285
+    8   -1.2360
+    9   -1.0810
+   10   -0.9197
+   11   -0.6151
+   12   -0.6092
+   13   -0.4803
+   14   -0.4350
+   15   -0.4335
+   16   -0.3468
+   17   -0.3466
+   18   -0.3316
+   19    0.1524
+   20    0.3055
+   21    0.3419
+   22    0.4535
+   23    0.7281
+   24    0.8065
+   25    0.8089
+   26    0.8648
+   27    0.9451
+   28    0.9561
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.235975D+00
+              MO Center=  3.3D-01,  3.0D+00,  1.2D+00, r^2= 3.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.828937  2 F  s                 10     -0.253324  2 F  s          
+    11      0.229590  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.080951D+00
+              MO Center=  2.5D-01, -6.8D-01,  2.6D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.501365  6 Cl s                 34      0.407844  6 Cl s          
+    26     -0.399507  6 Cl s                  6      0.326022  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.196849D-01
+              MO Center= -9.5D-02,  1.4D-01, -1.6D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.579693  1 C  s                 34     -0.339241  6 Cl s          
+    30     -0.296404  6 Cl s                 26      0.245795  6 Cl s          
+     1     -0.184450  1 C  s                  2      0.185227  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.151490D-01
+              MO Center= -1.8D-01,  6.6D-01, -1.5D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.280397  1 C  pz                19      0.242012  3 H  s          
+     9      0.237784  1 C  pz                 4      0.230397  1 C  py         
+     8      0.197145  1 C  py                 3      0.158717  1 C  px         
+
+ Vector   12  Occ=2.000000D+00  E=-6.091951D-01
+              MO Center= -2.9D-01,  3.9D-01, -5.0D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.325178  1 C  px                 7      0.261249  1 C  px         
+    21      0.225776  4 H  s                  5     -0.209241  1 C  pz         
+    23     -0.209004  5 H  s                  9     -0.170275  1 C  pz         
+    22      0.162088  4 H  s                 24     -0.152244  5 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-4.802659D-01
+              MO Center=  2.5D-01, -6.8D-01,  2.8D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.427024  6 Cl py                36      0.338955  6 Cl py         
+    28     -0.201454  6 Cl py                 8     -0.198891  1 C  py         
+    33     -0.187976  6 Cl pz                 4     -0.184557  1 C  py         
+    31     -0.158561  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-4.350304D-01
+              MO Center=  4.1D-01, -1.0D+00,  4.8D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.450820  6 Cl pz                37      0.413898  6 Cl pz         
+    32      0.289698  6 Cl py                36      0.266389  6 Cl py         
+    31      0.230692  6 Cl px                35      0.211879  6 Cl px         
+    29     -0.209129  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.335191D-01
+              MO Center=  4.0D-01, -1.1D+00,  4.4D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.501993  6 Cl px                35      0.462013  6 Cl px         
+    33     -0.293821  6 Cl pz                37     -0.270031  6 Cl pz         
+    27     -0.232752  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.468371D-01
+              MO Center=  3.3D-01,  3.0D+00,  1.3D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.522612  2 F  px                12      0.414316  2 F  px         
+    18     -0.362777  2 F  pz                14     -0.287546  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.466032D-01
+              MO Center=  3.3D-01,  3.0D+00,  1.3D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.435610  2 F  pz                16      0.364353  2 F  px         
+    14      0.344964  2 F  pz                17     -0.305305  2 F  py         
+    12      0.288764  2 F  px                13     -0.242829  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.316063D-01
+              MO Center=  3.0D-01,  2.8D+00,  1.2D+00, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.516587  2 F  py                13      0.418403  2 F  py         
+    20     -0.341031  3 H  s                  6      0.301816  1 C  s          
+    18      0.286182  2 F  pz                14      0.232324  2 F  pz         
+     8      0.163450  1 C  py                 9      0.162906  1 C  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 1.523737D-01
+              MO Center= -3.0D-03, -6.6D-02, -4.6D-02, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.761907  1 C  py                 6     -0.691168  1 C  s          
+    36      0.628103  6 Cl py                34      0.426947  6 Cl s          
+     9     -0.349224  1 C  pz                37     -0.310603  6 Cl pz         
+     4      0.304320  1 C  py                 7     -0.294550  1 C  px         
+    32      0.264984  6 Cl py                35     -0.253696  6 Cl px         
+
+ Vector   20  Occ=0.000000D+00  E= 3.054908D-01
+              MO Center= -5.2D-01,  4.0D-01, -8.1D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.011856  1 C  s                 24     -1.384069  5 H  s          
+    22     -1.346543  4 H  s                  9     -0.658107  1 C  pz         
+     7     -0.383811  1 C  px                20     -0.219715  3 H  s          
+    30      0.172659  6 Cl s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.419159D-01
+              MO Center= -4.8D-01,  4.0D-01, -8.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.540028  4 H  s                 24     -1.504388  5 H  s          
+     7     -1.255831  1 C  px                 9      0.725084  1 C  pz         
+     3     -0.246253  1 C  px                 8     -0.161390  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 4.534820D-01
+              MO Center=  3.5D-02,  1.3D+00,  3.2D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.174362  3 H  s                  6     -0.986099  1 C  s          
+     9     -0.963969  1 C  pz                 8     -0.935503  1 C  py         
+     7     -0.430299  1 C  px                24     -0.370153  5 H  s          
+    22     -0.356776  4 H  s                 17      0.244619  2 F  py         
+    15     -0.228477  2 F  s                  4     -0.175126  1 C  py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.280520D-01
+              MO Center=  5.6D-01, -1.4D+00,  6.5D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.694561  6 Cl s                 34     -1.693406  6 Cl s          
+    32     -0.429002  6 Cl py                26     -0.381523  6 Cl s          
+    36      0.278937  6 Cl py                33      0.222080  6 Cl pz         
+     8     -0.213585  1 C  py                31      0.177958  6 Cl px         
+     6     -0.157028  1 C  s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.065035D-01
+              MO Center=  3.6D-01, -9.3D-01,  4.1D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.895809  6 Cl pz                37     -0.801945  6 Cl pz         
+    32      0.652584  6 Cl py                36     -0.630019  6 Cl py         
+    31      0.316442  6 Cl px                35     -0.275603  6 Cl px         
+     8     -0.259566  1 C  py                 9     -0.258635  1 C  pz         
+    29     -0.259047  6 Cl pz                19      0.248090  3 H  s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.089072D-01
+              MO Center=  3.7D-01, -9.4D-01,  4.0D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.031594  6 Cl px                35     -0.946756  6 Cl px         
+    33     -0.492600  6 Cl pz                37      0.454100  6 Cl pz         
+     7     -0.299332  1 C  px                27     -0.297782  6 Cl px         
+    23     -0.210702  5 H  s                 21      0.195522  4 H  s          
+     3      0.182980  1 C  px                32      0.178048  6 Cl py         
+
+ Vector   26  Occ=0.000000D+00  E= 8.647880D-01
+              MO Center=  2.1D-01, -6.3D-01,  2.1D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.277920  6 Cl s                 36      1.224113  6 Cl py         
+     8      0.914245  1 C  py                30     -0.844804  6 Cl s          
+    32     -0.802165  6 Cl py                37     -0.735592  6 Cl pz         
+    35     -0.569044  6 Cl px                33      0.511818  6 Cl pz         
+    31      0.389129  6 Cl px                 9     -0.367078  1 C  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.451337D-01
+              MO Center= -8.2D-02,  3.5D-01, -8.5D-02, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.268087  1 C  px                 9     -0.713722  1 C  pz         
+     3     -0.653599  1 C  px                35     -0.569164  6 Cl px         
+    23      0.465104  5 H  s                 21     -0.461287  4 H  s          
+    31      0.373934  6 Cl px                 5      0.368305  1 C  pz         
+    37      0.322550  6 Cl pz                33     -0.213913  6 Cl pz         
+
+ Vector   28  Occ=0.000000D+00  E= 9.560951D-01
+              MO Center= -1.8D-01,  1.4D-01, -3.1D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.219461  1 C  pz                 8      0.792514  1 C  py         
+     5     -0.617195  1 C  pz                 7      0.591239  1 C  px         
+    19     -0.480220  3 H  s                 37     -0.475888  6 Cl pz         
+    36     -0.428013  6 Cl py                 4     -0.370448  1 C  py         
+    33      0.305823  6 Cl pz                 3     -0.302555  1 C  px         
+
+
+ center of mass
+ --------------
+ x =   0.48868309 y =   0.68070333 z =   0.98423835
+
+ moments of inertia (a.u.)
+ ------------------
+         841.262137045178          26.508658515644         -26.763538063929
+          26.508658515644         106.844829247099        -125.990588751093
+         -26.763538063929        -125.990588751093         782.677420573312
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.67   1.99  0.38  1.52  1.23  1.56
+    2 F    9     9.85   1.98  0.42  2.47  1.58  3.39
+    3 H    1     0.70   0.45  0.25
+    4 H    1     0.72   0.47  0.24
+    5 H    1     0.72   0.47  0.25
+    6 Cl  17    17.34   2.00  1.96  5.91  1.10  2.97  0.90  2.51
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -1.154063      0.000000     15.209044
+     1   0 1 0     -3.630585      0.000000     23.709098
+     1   0 0 1     -2.862304      0.000000     31.030648
+
+     2   2 0 0    -19.770862      0.000000     22.829428
+     2   1 1 0     -2.375129      0.000000     -3.031631
+     2   1 0 1     -1.635696      0.000000     29.206980
+     2   0 2 0    -49.572368      0.000000    380.713935
+     2   0 1 1    -11.110208      0.000000     79.823856
+     2   0 0 2    -24.468466      0.000000     74.936033
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.457639   0.999125  -0.636172    0.000122   0.027823   0.006439
+   2 F       0.621330   5.642230   2.365092    0.000189   0.008539   0.002677
+   3 H       0.060536   2.471766   0.610730   -0.004001  -0.023298  -0.012750
+   4 H       0.493305   0.959204  -2.423397    0.000379  -0.002677   0.001504
+   5 H      -2.433047   0.576715  -0.768246    0.001958  -0.003088   0.000946
+   6 Cl      0.837771  -2.180789   0.949575    0.001353  -0.007298   0.001183
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     9
+ neb: final energy  -595.65115716713001     
+ neb: sum0a,sum0b,sum0,sum0_old=   9.4795187638517200E-002   8.9467940347270847E-002   8.9467940347270847E-002   9.4795187638517200E-002                    1 T  0.10000000000000002     
+ neb: imax,Gmax=                  109  0.12409384845561369     
+ neb: switching to damped Verlet, time_step=  0.10000000000000002     
+
+ neb: Path Energy #                    5
+ neb: ----------------------------
+ neb:                     1  -595.76451116536055     
+ neb:                     2  -595.75178140137768     
+ neb:                     3  -595.71342936164638     
+ neb:                     4  -595.66437390201020     
+ neb:                     5  -595.63166513737633     
+ neb:                     6  -595.62623736739295     
+ neb:                     7  -595.63484368997024     
+ neb:                     8  -595.64546589262784     
+ neb:                     9  -595.65115716713001     
+ neb:                    10  -595.64853155068727     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.596E+03                                                *                           
+ neb:   :                                              *                  *                 
+ neb:   :                                                                                   
+ neb:   :                                                                          *       *
+ neb:   :                                                                                   
+ neb:   :                                    *                                              
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                           *                                                       
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                 *                                                                 
+ neb:   :                                                                                   
+ neb: -0.596E+03 *                                                                          
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.550E+01                            0.100E+02
+ neb:                                            Path
+
+ XYZ FILE for bead_list:bead                                              
+ ------------------------------------------
+                    6
+energy=   -595.764511
+C          -0.129967    1.217025    0.011417
+F          -0.349175    2.621331   -0.010145
+H           0.429645    0.964579    0.895286
+H           0.422060    0.933614   -0.867230
+H          -1.081276    0.715716    0.024032
+Cl          0.244232   -1.971061   -0.001723
+                    6
+energy=   -595.751781
+C          -0.150854    1.158601   -0.037072
+F          -0.259467    2.645377    0.150604
+H           0.385999    0.985889    0.829565
+H           0.397258    0.882519   -0.926354
+H          -1.111894    0.666685   -0.037611
+Cl          0.274476   -1.857867    0.072506
+                    6
+energy=   -595.713429
+C          -0.169690    1.078315   -0.087637
+F          -0.172528    2.686270    0.310805
+H           0.341897    1.021546    0.766611
+H           0.376548    0.829127   -0.984830
+H          -1.143276    0.614782   -0.095563
+Cl          0.302568   -1.748836    0.142252
+                    6
+energy=   -595.664374
+C          -0.183706    0.974651   -0.135843
+F          -0.091138    2.742501    0.465609
+H           0.296802    1.072471    0.705115
+H           0.359534    0.778193   -1.038551
+H          -1.172532    0.564928   -0.147187
+Cl          0.326558   -1.651541    0.202495
+                    6
+energy=   -595.631665
+C          -0.192737    0.860975   -0.178160
+F          -0.011952    2.800052    0.617212
+H           0.248277    1.132559    0.639672
+H           0.343246    0.729224   -1.087951
+H          -1.198525    0.517187   -0.195473
+Cl          0.347210   -1.558793    0.256338
+                    6
+energy=   -595.626237
+C          -0.200283    0.754397   -0.215169
+F           0.069527    2.849804    0.770417
+H           0.195354    1.191671    0.566157
+H           0.325132    0.677827   -1.135437
+H          -1.221712    0.467686   -0.244951
+Cl          0.367499   -1.460182    0.310621
+                    6
+energy=   -595.634844
+C          -0.218367    0.673387   -0.263052
+F           0.155055    2.894079    0.928372
+H           0.139766    1.238714    0.486025
+H           0.307592    0.621307   -1.184272
+H          -1.245304    0.414296   -0.297852
+Cl          0.396775   -1.360581    0.382416
+                    6
+energy=   -595.645466
+C          -0.223418    0.588962   -0.294430
+F           0.243587    2.939849    1.090529
+H           0.084450    1.276861    0.403725
+H           0.279628    0.572050   -1.233718
+H          -1.265522    0.359990   -0.352266
+Cl          0.416792   -1.256509    0.437798
+                    6
+energy=   -595.651157
+C          -0.242172    0.528714   -0.336648
+F           0.328794    2.985738    1.251552
+H           0.032034    1.308002    0.323184
+H           0.261046    0.507589   -1.282406
+H          -1.287512    0.305184   -0.406538
+Cl          0.443329   -1.154023    0.502493
+                    6
+energy=   -595.648532
+C          -0.260082    0.465317   -0.381633
+F           0.414123    3.040166    1.412717
+H          -0.019845    1.332382    0.243257
+H           0.240698    0.451436   -1.331036
+H          -1.309431    0.250979   -0.459095
+Cl          0.470054   -1.059075    0.567428
+
+      
+     NEB Method
+     algorithm      =         3 (QN Fixed Point - Damped Verlet)
+     maxiter        =        10
+     nbeads         =        10
+     nhist          =        10
+     natoms         =         6
+     system type    =         0
+     stepsize       = 0.100E+00
+     trust          = 0.100E+00
+     kbeads         = 0.100E+00
+     Gmax tolerance = 0.450E-03
+     Grms tolerance = 0.300E-03
+     Xmax tolerance = 0.180E-03
+     Xrms tolerance = 0.120E-03
+     First Replica  = frozen
+     Last Replica   = frozen
+      
+
+     Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
+     ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
+@neb    5    -595.669532    -595.631665    -595.764511    -595.626237  0.12409  0.02229  0.00577  0.00435     87.9
+                                                                    
+
+ it,converged=                    5 F
+ neb: iteration #                    6
+ neb: using damped Verlet algorithm
+ neb: running bead                     2
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.28507344    2.18944015   -0.07005613     2.000
+     2   -0.49032101    4.99903992    0.28460060     1.720
+     3    0.72943193    1.86306011    1.56765104     1.300
+     4    0.75070939    1.66771968   -1.75055593     1.300
+     5   -2.10117532    1.25985343   -0.07107546     1.300
+     6    0.51868497   -3.51086195    0.13701682     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     24,     0 )       0
+    3 (     13,     0 )       0
+    4 (     14,     0 )       0
+    5 (     14,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      111
+ molecular surface =    106.867 angstrom**2
+ molecular volume  =     65.896 angstrom**3
+ G(cav/disp)       =      1.394 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at      88.2s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at      88.2s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.7517814118  9.67D-07  4.11D-07     88.3
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.7517814118
+ (electrostatic) solvation energy =       595.7517814118 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.751781411810
+      One-electron energy =  -1000.810685263956
+      Two-electron energy =    317.865707887204
+ Nuclear repulsion energy =     80.584464252445
+             COSMO energy =      6.608731712497
+
+        Time for solution =      0.0s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9770
+    2  -26.0934
+    3  -11.2241
+    4  -10.3660
+    5   -7.8289
+    6   -7.8288
+    7   -7.8288
+    8   -1.5041
+    9   -0.9530
+   10   -0.9312
+   11   -0.6528
+   12   -0.6371
+   13   -0.5915
+   14   -0.5125
+   15   -0.5122
+   16   -0.3672
+   17   -0.3670
+   18   -0.3639
+   19    0.2937
+   20    0.3199
+   21    0.3622
+   22    0.3771
+   23    0.7349
+   24    0.8627
+   25    0.8655
+   26    0.8702
+   27    0.9423
+   28    0.9551
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    9  Occ=2.000000D+00  E=-9.530461D-01
+              MO Center=  1.4D-01, -8.3D-01,  4.7D-02, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.452350  6 Cl s                 30      0.449671  6 Cl s          
+    26     -0.375945  6 Cl s                  6      0.328065  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.312064D-01
+              MO Center=  6.7D-03,  1.6D-01,  2.9D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.480871  1 C  s                 34     -0.339330  6 Cl s          
+    30     -0.324006  6 Cl s                 26      0.273996  6 Cl s          
+    15     -0.211882  2 F  s                  2      0.175418  1 C  s          
+     1     -0.165790  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.528148D-01
+              MO Center= -1.8D-01,  1.7D+00,  7.3D-02, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.291783  2 F  pz                14      0.270210  2 F  pz         
+     5      0.254477  1 C  pz                 9      0.218156  1 C  pz         
+    16      0.193576  2 F  px                12      0.178533  2 F  px         
+    19      0.166912  3 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-6.370629D-01
+              MO Center= -2.4D-01,  1.8D+00, -2.3D-02, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.336680  2 F  px                12      0.310998  2 F  px         
+     3      0.236713  1 C  px                 7      0.235979  1 C  px         
+    18     -0.202160  2 F  pz                14     -0.186718  2 F  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-5.914585D-01
+              MO Center= -2.1D-01,  2.2D+00,  1.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.462445  2 F  py                13      0.388632  2 F  py         
+     4     -0.249732  1 C  py                18      0.194803  2 F  pz         
+    14      0.169132  2 F  pz                 8     -0.164624  1 C  py         
+
+ Vector   14  Occ=2.000000D+00  E=-5.125412D-01
+              MO Center= -2.9D-01,  1.8D+00,  1.3D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.454472  2 F  px                12      0.385438  2 F  px         
+     3     -0.276302  1 C  px                24      0.211072  5 H  s          
+    23      0.194019  5 H  s                 19     -0.159137  3 H  s          
+
+ Vector   15  Occ=2.000000D+00  E=-5.122327D-01
+              MO Center= -9.3D-02,  1.8D+00, -1.1D-02, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.438424  2 F  pz                14      0.372335  2 F  pz         
+     5     -0.273446  1 C  pz                22      0.215634  4 H  s          
+    21      0.198127  4 H  s                 19     -0.151019  3 H  s          
+
+ Vector   16  Occ=2.000000D+00  E=-3.671730D-01
+              MO Center=  2.7D-01, -1.8D+00,  7.2D-02, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.564472  6 Cl pz                33      0.534880  6 Cl pz         
+    29     -0.255972  6 Cl pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.670112D-01
+              MO Center=  2.7D-01, -1.8D+00,  7.2D-02, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.564421  6 Cl px                31      0.535094  6 Cl px         
+    27     -0.256045  6 Cl px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.638914D-01
+              MO Center=  2.7D-01, -1.8D+00,  7.4D-02, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.577031  6 Cl py                32      0.553348  6 Cl py         
+    28     -0.264089  6 Cl py         
+
+ Vector   19  Occ=0.000000D+00  E= 2.937303D-01
+              MO Center= -8.5D-02,  1.2D+00,  1.1D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.152618  1 C  s                 20     -1.055947  3 H  s          
+     8     -0.960798  1 C  py                24     -0.561197  5 H  s          
+    22     -0.538351  4 H  s                 15      0.428561  2 F  s          
+    17     -0.345853  2 F  py                 4     -0.309800  1 C  py         
+     7      0.269400  1 C  px                 9      0.242324  1 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 3.198681D-01
+              MO Center= -3.0D-01,  8.7D-01, -4.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.919409  1 C  s                 22     -1.165942  4 H  s          
+    24     -1.132003  5 H  s                  9     -0.433244  1 C  pz         
+    17      0.313651  2 F  py                15     -0.292387  2 F  s          
+     7     -0.239460  1 C  px                20     -0.239358  3 H  s          
+    30      0.200017  6 Cl s                 13      0.175735  2 F  py         
+
+ Vector   21  Occ=0.000000D+00  E= 3.621824D-01
+              MO Center= -3.6D-01,  7.8D-01, -4.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24     -1.507607  5 H  s                 22      1.464480  4 H  s          
+     7     -1.200376  1 C  px                 9      0.668597  1 C  pz         
+     3     -0.278084  1 C  px                 8     -0.168825  1 C  py         
+     5      0.156173  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 3.771368D-01
+              MO Center=  2.7D-01,  9.9D-01,  6.2D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.938007  3 H  s                  9     -1.203075  1 C  pz         
+     6     -0.680920  1 C  s                 22     -0.646549  4 H  s          
+     7     -0.618458  1 C  px                24     -0.595899  5 H  s          
+     8     -0.439211  1 C  py                15      0.300115  2 F  s          
+    17     -0.257570  2 F  py                 5     -0.240682  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.348802D-01
+              MO Center=  2.5D-01, -1.7D+00,  6.3D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.741988  6 Cl s                 34     -1.600881  6 Cl s          
+    26     -0.417274  6 Cl s                  6     -0.386084  1 C  s          
+     4     -0.278873  1 C  py                 8      0.196274  1 C  py         
+    20      0.169235  3 H  s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.626564D-01
+              MO Center=  1.8D-01, -1.4D+00,  4.2D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.128481  6 Cl pz                37     -1.041813  6 Cl pz         
+     9     -0.623968  1 C  pz                29     -0.328088  6 Cl pz         
+    19      0.247412  3 H  s                 20      0.215546  3 H  s          
+    31      0.212726  6 Cl px                21     -0.207691  4 H  s          
+     5      0.205820  1 C  pz                35     -0.196190  6 Cl px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.655397D-01
+              MO Center=  2.4D-01, -1.5D+00,  6.3D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.125214  6 Cl px                35     -1.041855  6 Cl px         
+     7     -0.527074  1 C  px                27     -0.326877  6 Cl px         
+    23     -0.236075  5 H  s                 33     -0.229546  6 Cl pz         
+    32      0.225674  6 Cl py                37      0.212269  6 Cl pz         
+    36     -0.206074  6 Cl py                 3      0.170024  1 C  px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.701519D-01
+              MO Center=  1.8D-01, -1.1D+00,  4.5D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.032549  6 Cl py                36     -0.918688  6 Cl py         
+     4     -0.485380  1 C  py                 8      0.408111  1 C  py         
+     6     -0.322344  1 C  s                 28     -0.302439  6 Cl py         
+    31     -0.225287  6 Cl px                35      0.203669  6 Cl px         
+    34      0.174421  6 Cl s                 30     -0.164028  6 Cl s          
+
+ Vector   27  Occ=0.000000D+00  E= 9.423375D-01
+              MO Center= -1.6D-01,  7.5D-01, -1.7D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.178158  1 C  pz                 7      0.748603  1 C  px         
+     5     -0.605904  1 C  pz                19     -0.499932  3 H  s          
+    33      0.410361  6 Cl pz                37     -0.407745  6 Cl pz         
+     3     -0.399749  1 C  px                23      0.282635  5 H  s          
+    31      0.244800  6 Cl px                35     -0.243528  6 Cl px         
+
+ Vector   28  Occ=0.000000D+00  E= 9.551120D-01
+              MO Center= -6.9D-02,  9.0D-01,  7.9D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.118377  1 C  px                 9     -0.731816  1 C  pz         
+     3     -0.613224  1 C  px                21     -0.479677  4 H  s          
+    23      0.452219  5 H  s                  5      0.398890  1 C  pz         
+    35     -0.346297  6 Cl px                31      0.343430  6 Cl px         
+    37      0.234453  6 Cl pz                33     -0.233099  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   0.06922274 y =   0.04789567 z =   0.13192549
+
+ moments of inertia (a.u.)
+ ------------------
+         977.699084540882         118.002060646256           0.577833463259
+         118.002060646256          26.797362007927          -7.842345544844
+           0.577833463259          -7.842345544844         991.248951325231
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.23   1.99  0.39  1.53  1.04  1.29
     2 F    9     9.46   1.98  0.44  2.45  1.55  3.04
-    3 H    1     0.76   0.51  0.26
-    4 H    1     0.78   0.48  0.30
-    5 H    1     0.78   0.48  0.30
+    3 H    1     0.76   0.51  0.25
+    4 H    1     0.78   0.48  0.29
+    5 H    1     0.78   0.49  0.30
     6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.14
 
        Multipole analysis of the density wrt the origin
@@ -37142,19 +32674,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.419625      0.000000      2.175250
-     1   0 1 0      2.217826      0.000000      3.379801
-     1   0 0 1     -0.288719      0.000000      4.428793
+     1   1 0 0     -0.408372      0.000000      2.073281
+     1   0 1 0      2.196720      0.000000      3.233980
+     1   0 0 1     -0.279580      0.000000      4.216374
 
-     2   2 0 0    -20.444881      0.000000     12.869209
-     2   1 1 0      2.748741      0.000000    -57.028370
-     2   1 0 1      0.008907      0.000000      0.245363
-     2   0 2 0    -41.284912      0.000000    467.664945
-     2   0 1 1     -0.000890      0.000000      2.568986
-     2   0 0 2    -20.093327      0.000000      6.692968
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -20.410951      0.000000     12.735486
+     2   1 1 0      2.753371      0.000000    -56.798873
+     2   1 0 1      0.007606      0.000000      0.050760
+     2   0 2 0    -41.567554      0.000000    471.059581
+     2   0 1 1     -0.057954      0.000000      3.618111
+     2   0 0 2    -20.063799      0.000000      6.604604
 
                               NWChem Gradients Module
                               -----------------------
@@ -37171,42 +32700,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.287500   2.206517  -0.069801    0.003974  -0.032327  -0.000696
-   2 F      -0.489507   4.976629   0.282389    0.010369   0.024836   0.023628
-   3 H       0.735034   1.836583   1.570337   -0.014172   0.025636  -0.017534
-   4 H       0.743682   1.676427  -1.756234    0.001485  -0.012269  -0.003495
-   5 H      -2.104862   1.267975  -0.080428   -0.000996  -0.012034  -0.002156
-   6 Cl      0.525409  -3.495879   0.151319   -0.000660   0.006158   0.000254
+   1 C      -0.285073   2.189440  -0.070056    0.007438  -0.043145   0.002396
+   2 F      -0.490321   4.999040   0.284601    0.009457   0.031860   0.024469
+   3 H       0.729432   1.863060   1.567651   -0.017414   0.028318  -0.022931
+   4 H       0.750709   1.667720  -1.750556    0.001129  -0.011783  -0.002323
+   5 H      -2.101175   1.259853  -0.071075    0.000081  -0.011618  -0.001895
+   6 Cl      0.518685  -3.510862   0.137017   -0.000691   0.006368   0.000286
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.36   |
+                 |  CPU   |       0.00   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.36   |
+                 |  WALL  |       0.00   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     2
- neb: final energy  -595.75336160062886     
+ neb: final energy  -595.75178141180993     
  neb: running bead                     3
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.32066851    2.03772000   -0.16561066     2.000
+     2   -0.32603142    5.07631735    0.58733732     1.720
+     3    0.64609237    1.93044310    1.44868497     1.300
+     4    0.71157259    1.56682437   -1.86106042     1.300
+     5   -2.16047917    1.16176949   -0.18058714     1.300
+     6    0.57177067   -3.30482299    0.26881690     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     17,     0 )       0
+    2 (     23,     0 )       0
+    3 (     12,     0 )       0
+    4 (     14,     0 )       0
+    5 (     14,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      108
+ molecular surface =    107.917 angstrom**2
+ molecular volume  =     66.586 angstrom**3
+ G(cav/disp)       =      1.400 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -37215,2713 +32770,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.32665993    2.05903275   -0.17041128     2.000
-     2   -0.32039256    5.04515830    0.59089911     1.720
-     3    0.65396356    1.89697894    1.45557851     1.300
-     4    0.70317488    1.57527672   -1.87494366     1.300
-     5   -2.17051324    1.17015723   -0.19575622     1.300
-     6    0.58268380   -3.27835251    0.29221450     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   171 )     171
-    2 (     24,   384 )     384
-    3 (      8,   118 )     118
-    4 (     10,   144 )     144
-    5 (     14,   136 )     136
-    6 (     28,   501 )     501
- number of -cosmo- surface points =      102
- molecular surface =     90.283 angstrom**2
- molecular volume  =     55.714 angstrom**3
- G(cav/disp)       =      1.311 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at      82.2s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at      82.2s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 104 long, buffer is 102
-rtdb_seq_get: "cosmo:qrawe" is 104 long, buffer is 102
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.906D+04 #integrals = 1.700D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7174937427  3.07D-02  7.28D-03     80.8
-                 2     -595.7175733011  8.93D-04  3.42D-04     80.8
-                 3     -595.7175742325  8.37D-05  4.41D-05     80.9
-                 4     -595.7175740177  1.17D-05  3.83D-06     81.0
-                 5     -595.7175739569  1.49D-06  8.14D-07     81.0
-                 6     -595.7175739978  2.59D-07  1.09D-07     81.1
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7175739978
- (electrostatic) solvation energy =       595.7175739978 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.717573997815
-      One-electron energy =  -1001.524438938462
-      Two-electron energy =    318.407018313643
- Nuclear repulsion energy =     80.855342732456
-             COSMO energy =      6.544503894549
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9748
-    2  -26.0642
-    3  -11.2283
-    4  -10.3637
-    5   -7.8266
-    6   -7.8265
-    7   -7.8265
-    8   -1.4591
-    9   -0.9563
-   10   -0.9270
-   11   -0.6448
-   12   -0.6108
-   13   -0.5457
-   14   -0.5122
-   15   -0.4998
-   16   -0.3649
-   17   -0.3646
-   18   -0.3596
-   19    0.2445
-   20    0.3103
-   21    0.3592
-   22    0.3803
-   23    0.7389
-   24    0.8626
-   25    0.8653
-   26    0.8946
-   27    0.9422
-   28    0.9566
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.459059D+00
-              MO Center= -1.7D-01,  2.6D+00,  2.9D-01, r^2= 4.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.788947  2 F  s                 10     -0.248274  2 F  s          
-    11      0.237107  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.563381D-01
-              MO Center=  1.2D-01, -5.5D-01,  7.2D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.420662  6 Cl s                 34      0.417936  6 Cl s          
-     6      0.369679  1 C  s                 26     -0.350596  6 Cl s          
-
- Vector   10  Occ=2.000000D+00  E=-9.270115D-01
-              MO Center=  5.1D-02, -9.9D-02,  5.0D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.458782  1 C  s                 34     -0.381651  6 Cl s          
-    30     -0.360505  6 Cl s                 26      0.305745  6 Cl s          
-    15     -0.171458  2 F  s                  2      0.168804  1 C  s          
-     1     -0.158245  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.448044D-01
-              MO Center= -1.4D-01,  1.5D+00,  6.3D-02, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.290390  1 C  pz                 9      0.219695  1 C  pz         
-    19      0.199752  3 H  s                 17     -0.193058  2 F  py         
-    18      0.180224  2 F  pz                13     -0.170437  2 F  py         
-    14      0.167257  2 F  pz                 3      0.163350  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.107909D-01
-              MO Center= -2.2D-01,  1.5D+00, -6.9D-02, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.280106  2 F  px                 3      0.271884  1 C  px         
-     7      0.256040  1 C  px                12      0.256212  2 F  px         
-    21      0.172072  4 H  s                 23     -0.169456  5 H  s          
-    18     -0.166293  2 F  pz                 5     -0.161721  1 C  pz         
-     9     -0.153112  1 C  pz                14     -0.152106  2 F  pz         
-
- Vector   13  Occ=2.000000D+00  E=-5.456710D-01
-              MO Center= -1.6D-01,  2.3D+00,  2.4D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.387230  2 F  pz                14      0.332443  2 F  pz         
-    17      0.317352  2 F  py                13      0.265099  2 F  py         
-     4     -0.197760  1 C  py                 8     -0.177488  1 C  py         
-    16      0.176540  2 F  px                12      0.152610  2 F  px         
-
- Vector   14  Occ=2.000000D+00  E=-5.121574D-01
-              MO Center= -2.2D-01,  2.0D+00,  7.6D-02, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.445644  2 F  px                12      0.380634  2 F  px         
-    18     -0.251622  2 F  pz                14     -0.214803  2 F  pz         
-     3     -0.211018  1 C  px                24      0.182780  5 H  s          
-    22     -0.180981  4 H  s                 23      0.160118  5 H  s          
-    21     -0.158565  4 H  s          
-
- Vector   15  Occ=2.000000D+00  E=-4.997731D-01
-              MO Center= -9.7D-02,  2.0D+00,  2.7D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.353014  2 F  py                18     -0.303140  2 F  pz         
-    13      0.293770  2 F  py                14     -0.260232  2 F  pz         
-    16     -0.221056  2 F  px                 5      0.211560  1 C  pz         
-    19      0.193885  3 H  s                 12     -0.188555  2 F  px         
-
- Vector   16  Occ=2.000000D+00  E=-3.649078D-01
-              MO Center=  3.1D-01, -1.7D+00,  1.5D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.564540  6 Cl pz                33      0.535212  6 Cl pz         
-    29     -0.256100  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.645653D-01
-              MO Center=  3.1D-01, -1.7D+00,  1.5D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.563083  6 Cl px                31      0.534352  6 Cl px         
-    27     -0.255623  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.596093D-01
-              MO Center=  3.0D-01, -1.6D+00,  1.6D-01, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.574839  6 Cl py                32      0.547816  6 Cl py         
-    28     -0.261602  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 2.444945D-01
-              MO Center= -1.9D-01,  1.4D+00, -4.7D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.726315  1 C  py                20      0.470512  3 H  s          
-    17      0.428076  2 F  py                15     -0.398534  2 F  s          
-     4      0.374654  1 C  py                 9     -0.281128  1 C  pz         
-     7     -0.258565  1 C  px                13      0.256995  2 F  py         
-    18      0.157140  2 F  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.102859D-01
-              MO Center= -2.6D-01,  7.3D-01, -3.4D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.226208  1 C  s                 22     -1.246004  4 H  s          
-    24     -1.236507  5 H  s                 20     -0.813296  3 H  s          
-     8     -0.489617  1 C  py                 9     -0.208934  1 C  pz         
-     1     -0.160523  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.591821D-01
-              MO Center= -3.8D-01,  7.4D-01, -5.1D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.478224  5 H  s                 22      1.466187  4 H  s          
-     7     -1.175090  1 C  px                 9      0.684325  1 C  pz         
-     3     -0.273821  1 C  px                 8     -0.161263  1 C  py         
-     5      0.159919  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.802554D-01
-              MO Center=  2.5D-01,  9.6D-01,  6.0D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.130729  3 H  s                  9     -1.304898  1 C  pz         
-     7     -0.717511  1 C  px                 6     -0.691407  1 C  s          
-    24     -0.674161  5 H  s                 22     -0.665780  4 H  s          
-     8     -0.364110  1 C  py                 5     -0.233763  1 C  pz         
-    15      0.182685  2 F  s                 17     -0.181799  2 F  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.389199D-01
-              MO Center=  3.0D-01, -1.7D+00,  1.5D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.747267  6 Cl s                 34     -1.600567  6 Cl s          
-    26     -0.419559  6 Cl s                  6     -0.348931  1 C  s          
-     4     -0.242676  1 C  py                32     -0.193433  6 Cl py         
-    36      0.191848  6 Cl py                 8      0.178231  1 C  py         
-    20      0.159559  3 H  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.626312D-01
-              MO Center=  1.6D-01, -1.2D+00,  8.5D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.108335  6 Cl pz                37     -1.017789  6 Cl pz         
-     9     -0.756611  1 C  pz                29     -0.322651  6 Cl pz         
-    20      0.267921  3 H  s                  5      0.266109  1 C  pz         
-    21     -0.258519  4 H  s                 19      0.253978  3 H  s          
-    22     -0.183462  4 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.653449D-01
-              MO Center=  2.6D-01, -1.2D+00,  9.6D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.114737  6 Cl px                35     -1.026387  6 Cl px         
-     7     -0.631533  1 C  px                27     -0.324275  6 Cl px         
-    23     -0.281203  5 H  s                  3      0.230710  1 C  px         
-    32      0.213434  6 Cl py                24     -0.196408  5 H  s          
-    36     -0.195006  6 Cl py                20      0.169122  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 8.946111D-01
-              MO Center=  2.1D-01, -1.1D+00,  1.1D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.065866  6 Cl py                36     -0.955163  6 Cl py         
-     4     -0.407898  1 C  py                28     -0.311110  6 Cl py         
-     6     -0.308387  1 C  s                  8      0.299554  1 C  py         
-    31     -0.236172  6 Cl px                35      0.214607  6 Cl px         
-    19      0.168841  3 H  s                 23      0.152136  5 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.422060D-01
-              MO Center= -1.5D-01,  5.0D-01, -1.9D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.185145  1 C  pz                 7      0.727894  1 C  px         
-     5     -0.597138  1 C  pz                33      0.472045  6 Cl pz         
-    37     -0.474028  6 Cl pz                19     -0.443273  3 H  s          
-     3     -0.384806  1 C  px                23      0.281653  5 H  s          
-    31      0.257651  6 Cl px                35     -0.258739  6 Cl px         
-
- Vector   28  Occ=0.000000D+00  E= 9.566446D-01
-              MO Center= -6.9D-02,  7.2D-01,  4.0D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.076250  1 C  px                 9     -0.682896  1 C  pz         
-     3     -0.607025  1 C  px                21     -0.461935  4 H  s          
-    23      0.442279  5 H  s                 35     -0.427184  6 Cl px         
-    31      0.416926  6 Cl px                 5      0.383677  1 C  pz         
-    37      0.277249  6 Cl pz                33     -0.271676  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.13841249 y =   0.15359820 z =   0.27220576
-
- moments of inertia (a.u.)
- ------------------
-         926.737315528046         107.239672227046          -0.484815560145
-         107.239672227046          30.031792367744         -15.618278864087
-          -0.484815560145         -15.618278864087         935.623396363104
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.29   1.99  0.39  1.50  1.07  1.33
-    2 F    9     9.47   1.98  0.44  2.43  1.55  3.06
-    3 H    1     0.74   0.52  0.22
-    4 H    1     0.76   0.48  0.29
-    5 H    1     0.76   0.48  0.29
-    6 Cl  17    17.97   2.00  1.96  5.91  1.04  2.94  1.00  3.13
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.553257      0.000000      4.248757
-     1   0 1 0      1.727439      0.000000      6.671041
-     1   0 0 1     -0.635273      0.000000      8.648149
-
-     2   2 0 0    -20.322633      0.000000     12.969201
-     2   1 1 0      2.620431      0.000000    -51.249222
-     2   1 0 1     -0.041145      0.000000      1.583063
-     2   0 2 0    -41.435342      0.000000    444.678708
-     2   0 1 1     -0.331187      0.000000      8.018206
-     2   0 0 2    -20.112267      0.000000     10.440757
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.326660   2.059033  -0.170411    0.025519  -0.048298   0.007999
-   2 F      -0.320393   5.045158   0.590899    0.019203   0.044211   0.043780
-   3 H       0.653964   1.896979   1.455579   -0.029390   0.043066  -0.039962
-   4 H       0.703175   1.575277  -1.874944   -0.013600  -0.029322  -0.007444
-   5 H      -2.170513   1.170157  -0.195756   -0.000635  -0.019969  -0.004681
-   6 Cl      0.582684  -3.278353   0.292214   -0.001097   0.010314   0.000307
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.36   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.36   |
-                 ----------------------------------------
- neb: finished bead                     3
- neb: final energy  -595.71757399781472     
- neb: running bead                     4
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.35019167    1.84267053   -0.26329674     2.000
-     2   -0.16933663    5.16142584    0.88071070     1.720
-     3    0.57201593    2.00845300    1.34945332     1.300
-     4    0.67423267    1.47931951   -1.97883176     1.300
-     5   -2.22972226    1.07612401   -0.29060845     1.300
-     6    0.62525848   -3.09974145    0.40015389     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   176 )     176
-    2 (     24,   405 )     405
-    3 (      8,    93 )      93
-    4 (     11,   146 )     146
-    5 (     14,   140 )     140
-    6 (     28,   486 )     486
- number of -cosmo- surface points =      103
- molecular surface =     90.028 angstrom**2
- molecular volume  =     55.557 angstrom**3
- G(cav/disp)       =      1.310 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at      83.2s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at      83.2s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.919D+04 #integrals = 1.732D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6668526722  1.61D-02  4.75D-03     81.7
-                 2     -595.6668785272  2.95D-04  1.67D-04     81.8
-                 3     -595.6668786313  4.77D-05  2.17D-05     81.9
-                 4     -595.6668787145  4.13D-06  1.53D-06     81.9
-                 5     -595.6668788027  4.54D-07  2.81D-07     82.0
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6668788027
- (electrostatic) solvation energy =       595.6668788027 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.666878802732
-      One-electron energy =  -1000.646250400176
-      Two-electron energy =    318.156199789688
- Nuclear repulsion energy =     80.306931802093
-             COSMO energy =      6.516240005663
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9816
-    2  -25.9999
-    3  -11.2425
-    4  -10.3706
-    5   -7.8335
-    6   -7.8332
-    7   -7.8332
-    8   -1.3909
-    9   -0.9707
-   10   -0.9300
-   11   -0.6486
-   12   -0.6059
-   13   -0.4851
-   14   -0.4849
-   15   -0.4579
-   16   -0.3700
-   17   -0.3695
-   18   -0.3591
-   19    0.1681
-   20    0.3057
-   21    0.3530
-   22    0.3833
-   23    0.7403
-   24    0.8500
-   25    0.8548
-   26    0.9169
-   27    0.9399
-   28    0.9462
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.390916D+00
-              MO Center= -9.0D-02,  2.7D+00,  4.5D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.802666  2 F  s                 10     -0.250624  2 F  s          
-    11      0.237514  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.707321D-01
-              MO Center=  8.6D-02, -3.5D-01,  5.5D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.405042  1 C  s                 30      0.393925  6 Cl s          
-    34      0.379853  6 Cl s                 26     -0.325734  6 Cl s          
-     2      0.158418  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.299713D-01
-              MO Center=  8.9D-02, -3.3D-01,  6.2D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.433398  1 C  s                 34     -0.418529  6 Cl s          
-    30     -0.391324  6 Cl s                 26      0.332549  6 Cl s          
-     2      0.167360  1 C  s                  1     -0.151876  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.485587D-01
-              MO Center= -1.2D-01,  1.2D+00,  2.2D-02, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.334205  1 C  pz                19      0.240806  3 H  s          
-     9      0.236628  1 C  pz                 3      0.185618  1 C  px         
-    17     -0.161288  2 F  py         
-
- Vector   12  Occ=2.000000D+00  E=-6.059436D-01
-              MO Center= -2.7D-01,  9.5D-01, -2.9D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.335458  1 C  px                 7      0.265701  1 C  px         
-    21      0.221265  4 H  s                 23     -0.219295  5 H  s          
-     5     -0.197431  1 C  pz                22      0.159511  4 H  s          
-    24     -0.157621  5 H  s                  9     -0.156393  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.850975D-01
-              MO Center= -9.4D-02,  2.5D+00,  4.2D-01, r^2= 9.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.486724  2 F  pz                14      0.412959  2 F  pz         
-    16      0.330448  2 F  px                12      0.280368  2 F  px         
-     6     -0.157724  1 C  s          
-
- Vector   14  Occ=2.000000D+00  E=-4.848805D-01
-              MO Center= -1.0D-01,  2.6D+00,  4.0D-01, r^2= 8.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.498910  2 F  px                12      0.422762  2 F  px         
-    18     -0.335777  2 F  pz                14     -0.284562  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.578521D-01
-              MO Center= -4.9D-02,  1.9D+00,  3.3D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.494138  2 F  py                13      0.410982  2 F  py         
-     8     -0.195571  1 C  py                32      0.160145  6 Cl py         
-
- Vector   16  Occ=2.000000D+00  E=-3.699943D-01
-              MO Center=  3.3D-01, -1.6D+00,  2.1D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.540426  6 Cl pz                33      0.516642  6 Cl pz         
-    29     -0.246759  6 Cl pz                35      0.208238  6 Cl px         
-    31      0.198909  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.695342D-01
-              MO Center=  3.3D-01, -1.6D+00,  2.1D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.536440  6 Cl px                31      0.513579  6 Cl px         
-    27     -0.245194  6 Cl px                37     -0.208998  6 Cl pz         
-    33     -0.200081  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.591356D-01
-              MO Center=  2.9D-01, -1.1D+00,  2.4D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.556403  6 Cl py                32      0.521507  6 Cl py         
-    28     -0.249440  6 Cl py                17     -0.208190  2 F  py         
-    13     -0.165370  2 F  py         
-
- Vector   19  Occ=0.000000D+00  E= 1.681476D-01
-              MO Center= -1.9D-01,  1.3D+00, -7.1D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.654758  1 C  py                 4      0.415872  1 C  py         
-    17      0.346462  2 F  py                15     -0.249083  2 F  s          
-    13      0.226970  2 F  py                 6      0.180827  1 C  s          
-     7     -0.177098  1 C  px                18      0.173401  2 F  pz         
-    36      0.163067  6 Cl py                 9     -0.156892  1 C  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.056750D-01
-              MO Center= -3.2D-01,  6.8D-01, -4.7D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.184064  1 C  s                 22     -1.290236  4 H  s          
-    24     -1.266862  5 H  s                 20     -0.652940  3 H  s          
-     8     -0.414761  1 C  py                 9     -0.298593  1 C  pz         
-     1     -0.154894  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.529992D-01
-              MO Center= -4.1D-01,  6.8D-01, -5.8D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.500265  4 H  s                 24     -1.506023  5 H  s          
-     7     -1.191516  1 C  px                 9      0.711537  1 C  pz         
-     3     -0.267787  1 C  px                 8     -0.162634  1 C  py         
-     5      0.158854  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.833491D-01
-              MO Center=  2.7D-01,  1.0D+00,  6.6D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.349030  3 H  s                  9     -1.358609  1 C  pz         
-     6     -0.834635  1 C  s                  7     -0.768445  1 C  px         
-    24     -0.650779  5 H  s                 22     -0.607052  4 H  s          
-     8     -0.344215  1 C  py                 5     -0.213821  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.403255D-01
-              MO Center=  3.6D-01, -1.7D+00,  2.3D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.751511  6 Cl s                 34     -1.604832  6 Cl s          
-    26     -0.419987  6 Cl s                  6     -0.316421  1 C  s          
-    32     -0.251161  6 Cl py                36      0.244025  6 Cl py         
-     4     -0.188665  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.499816D-01
-              MO Center=  1.1D-01, -8.9D-01,  4.0D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.986947  6 Cl pz                37     -0.892107  6 Cl pz         
-     9     -0.879694  1 C  pz                20      0.336528  3 H  s          
-     5      0.331113  1 C  pz                19      0.327893  3 H  s          
-     7     -0.303048  1 C  px                29     -0.288284  6 Cl pz         
-    31      0.252882  6 Cl px                32      0.232389  6 Cl py         
-
- Vector   25  Occ=0.000000D+00  E= 8.548421D-01
-              MO Center=  2.5D-01, -1.0D+00,  1.4D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.019224  6 Cl px                35     -0.926184  6 Cl px         
-     7     -0.692858  1 C  px                33     -0.321839  6 Cl pz         
-    23     -0.301753  5 H  s                 27     -0.297293  6 Cl px         
-    37      0.292532  6 Cl pz                 3      0.287129  1 C  px         
-    21      0.236806  4 H  s                 24     -0.195977  5 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 9.168785D-01
-              MO Center=  2.4D-01, -1.1D+00,  1.5D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.046380  6 Cl py                36     -0.973272  6 Cl py         
-    31     -0.331103  6 Cl px                33     -0.315597  6 Cl pz         
-    35      0.315282  6 Cl px                28     -0.302611  6 Cl py         
-    37      0.303857  6 Cl pz                 6     -0.276008  1 C  s          
-    19      0.254716  3 H  s                  4     -0.244023  1 C  py         
-
- Vector   27  Occ=0.000000D+00  E= 9.398509D-01
-              MO Center= -8.9D-02,  1.5D-01, -2.0D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.070755  1 C  pz                 7      0.788387  1 C  px         
-     5     -0.524741  1 C  pz                37     -0.486163  6 Cl pz         
-    33      0.474776  6 Cl pz                36     -0.452543  6 Cl py         
-    32      0.432113  6 Cl py                 3     -0.412721  1 C  px         
-    19     -0.353190  3 H  s                 23      0.334100  5 H  s          
-
- Vector   28  Occ=0.000000D+00  E= 9.461931D-01
-              MO Center= -5.0D-02,  4.3D-01,  4.9D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.986086  1 C  px                 9     -0.769202  1 C  pz         
-     3     -0.547411  1 C  px                35     -0.508029  6 Cl px         
-    31      0.487652  6 Cl px                21     -0.453953  4 H  s          
-     5      0.417415  1 C  pz                37      0.386526  6 Cl pz         
-    23      0.383956  5 H  s                 33     -0.373710  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.19501137 y =   0.23736661 z =   0.38611377
-
- moments of inertia (a.u.)
- ------------------
-         903.162888720199          95.571611590428          -1.913885472306
-          95.571611590428          35.610951376197         -30.308072822195
-          -1.913885472306         -30.308072822195         905.276320151378
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.33   1.99  0.42  1.46  1.09  1.37
-    2 F    9     9.55   1.98  0.44  2.43  1.56  3.13
-    3 H    1     0.70   0.52  0.18
-    4 H    1     0.74   0.48  0.26
-    5 H    1     0.74   0.48  0.26
-    6 Cl  17    17.94   2.00  1.96  5.91  1.05  2.94  0.99  3.10
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.681381      0.000000      6.020741
-     1   0 1 0      0.942441      0.000000      9.377148
-     1   0 0 1     -1.026612      0.000000     12.229245
-
-     2   2 0 0    -20.074466      0.000000     13.393451
-     2   1 1 0      2.366312      0.000000    -44.939452
-     2   1 0 1     -0.120993      0.000000      3.550082
-     2   0 2 0    -43.299000      0.000000    430.858520
-     2   0 1 1     -1.282348      0.000000     16.384399
-     2   0 0 2    -20.205741      0.000000     15.940159
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.350192   1.842671  -0.263297    0.018749  -0.039572   0.024152
-   2 F      -0.169337   5.161426   0.880711    0.019673   0.035825   0.042429
-   3 H       0.572016   2.008453   1.349453   -0.039245   0.032132  -0.060096
-   4 H       0.674233   1.479320  -1.978832   -0.000947  -0.020029  -0.002234
-   5 H      -2.229722   1.076124  -0.290608    0.003094  -0.019264  -0.004719
-   6 Cl      0.625258  -3.099741   0.400154   -0.001323   0.010909   0.000468
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     4
- neb: final energy  -595.66687880273162     
- neb: running bead                     5
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.36011636    1.59677262   -0.33636760     2.000
-     2   -0.02624896    5.28123331    1.15599986     1.720
-     3    0.48143770    2.14434316    1.23253860     1.300
-     4    0.64810113    1.39023034   -2.06845340     1.300
-     5   -2.27874082    0.98923564   -0.37466167     1.300
-     6    0.65782383   -2.93356364    0.48852515     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   180 )     180
-    2 (     25,   424 )     424
-    3 (      8,    71 )      71
-    4 (     11,   151 )     151
-    5 (     14,   143 )     143
-    6 (     28,   481 )     481
- number of -cosmo- surface points =      107
- molecular surface =     90.568 angstrom**2
- molecular volume  =     55.916 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at      84.1s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at      84.1s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.898D+04 #integrals = 1.758D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6347854591  2.21D-02  5.73D-03     82.6
-                 2     -595.6348347049  9.58D-04  7.42D-04     82.7
-                 3     -595.6348352782  1.59D-04  1.24D-04     82.8
-                 4     -595.6348350747  2.83D-05  2.11D-05     82.9
-                 5     -595.6348350854  2.81D-06  1.29D-06     82.9
-                 6     -595.6348351191  4.31D-07  1.84D-07     83.0
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6348351191
- (electrostatic) solvation energy =       595.6348351191 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.634835119097
-      One-electron energy =  -1000.572177315305
-      Two-electron energy =    318.259856928381
- Nuclear repulsion energy =     80.206924937552
-             COSMO energy =      6.470560330276
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0017
-    2  -25.9108
-    3  -11.2519
-    4  -10.3909
-    5   -7.8540
-    6   -7.8531
-    7   -7.8531
-    8   -1.3197
-    9   -0.9934
-   10   -0.9350
-   11   -0.6542
-   12   -0.6198
-   13   -0.4261
-   14   -0.4232
-   15   -0.4167
-   16   -0.3843
-   17   -0.3838
-   18   -0.3546
-   19    0.1238
-   20    0.3011
-   21    0.3483
-   22    0.4060
-   23    0.7385
-   24    0.8310
-   25    0.8388
-   26    0.9246
-   27    0.9390
-   28    0.9409
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.319678D+00
-              MO Center= -1.4D-02,  2.8D+00,  6.0D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.814132  2 F  s                 10     -0.251527  2 F  s          
-    11      0.233477  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.933714D-01
-              MO Center=  1.1D-01, -4.9D-01,  6.8D-02, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.421141  6 Cl s                 34      0.391303  6 Cl s          
-     6      0.387693  1 C  s                 26     -0.344833  6 Cl s          
-     2      0.151052  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.350438D-01
-              MO Center=  5.2D-02, -2.0D-01,  2.6D-02, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.464174  1 C  s                 34     -0.401123  6 Cl s          
-    30     -0.369335  6 Cl s                 26      0.314089  6 Cl s          
-     2      0.183801  1 C  s                  1     -0.163140  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.541854D-01
-              MO Center= -1.2D-01,  9.9D-01, -9.1D-03, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.347731  1 C  pz                19      0.253930  3 H  s          
-     9      0.251946  1 C  pz                 3      0.193311  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.198075D-01
-              MO Center= -2.8D-01,  7.5D-01, -3.7D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.349478  1 C  px                 7      0.257916  1 C  px         
-    21      0.233176  4 H  s                 23     -0.228823  5 H  s          
-     5     -0.209615  1 C  pz                22      0.163789  4 H  s          
-    24     -0.161135  5 H  s                  9     -0.154921  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.260678D-01
-              MO Center=  8.8D-02,  1.0D+00,  3.8D-01, r^2= 4.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.337991  2 F  pz                32      0.319271  6 Cl py         
-    36      0.291233  6 Cl py                14      0.278394  2 F  pz         
-     8     -0.220052  1 C  py                17      0.211222  2 F  py         
-    13      0.173449  2 F  py                16      0.166236  2 F  px         
-    28     -0.151426  6 Cl py         
-
- Vector   14  Occ=2.000000D+00  E=-4.232295D-01
-              MO Center= -1.6D-02,  2.8D+00,  6.0D-01, r^2= 5.6D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.536585  2 F  px                12      0.440567  2 F  px         
-    18     -0.319322  2 F  pz                14     -0.262097  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.166961D-01
-              MO Center=  1.7D-02,  2.2D+00,  5.4D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.362344  2 F  py                18     -0.358892  2 F  pz         
-    13      0.300816  2 F  py                14     -0.295817  2 F  pz         
-    16     -0.271196  2 F  px                12     -0.223898  2 F  px         
-    20     -0.183124  3 H  s                  6      0.175436  1 C  s          
-    36      0.173156  6 Cl py                32      0.168037  6 Cl py         
-
- Vector   16  Occ=2.000000D+00  E=-3.842894D-01
-              MO Center=  3.4D-01, -1.5D+00,  2.6D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.522255  6 Cl pz                33      0.512123  6 Cl pz         
-    29     -0.243242  6 Cl pz                35      0.222175  6 Cl px         
-    31      0.217397  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.838405D-01
-              MO Center=  3.4D-01, -1.5D+00,  2.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.520085  6 Cl px                31      0.511136  6 Cl px         
-    27     -0.242616  6 Cl px                37     -0.228175  6 Cl pz         
-    33     -0.224301  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.545936D-01
-              MO Center=  1.7D-01,  5.3D-01,  4.2D-01, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36     -0.439006  6 Cl py                17      0.404948  2 F  py         
-    32     -0.395891  6 Cl py                13      0.324186  2 F  py         
-    28      0.189705  6 Cl py                18      0.169154  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.237535D-01
-              MO Center= -1.5D-01,  8.9D-01, -9.5D-02, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.684691  1 C  py                 4      0.430217  1 C  py         
-    36      0.271658  6 Cl py                17      0.228758  2 F  py         
-    32      0.180415  6 Cl py                 7     -0.162437  1 C  px         
-    13      0.155561  2 F  py         
-
- Vector   20  Occ=0.000000D+00  E= 3.011260D-01
-              MO Center= -4.0D-01,  6.2D-01, -5.9D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.132908  1 C  s                 22     -1.327093  4 H  s          
-    24     -1.332854  5 H  s                  9     -0.432368  1 C  pz         
-    20     -0.428663  3 H  s                  8     -0.273466  1 C  py         
-     7     -0.215249  1 C  px                 1     -0.153441  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.483305D-01
-              MO Center= -4.2D-01,  6.3D-01, -6.4D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.542466  4 H  s                 24     -1.532194  5 H  s          
-     7     -1.225642  1 C  px                 9      0.723794  1 C  pz         
-     3     -0.263508  1 C  px                 8     -0.163688  1 C  py         
-     5      0.155273  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 4.059970D-01
-              MO Center=  2.8D-01,  1.1D+00,  7.0D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.487241  3 H  s                  9     -1.345544  1 C  pz         
-     6     -1.032703  1 C  s                  7     -0.735031  1 C  px         
-    24     -0.558264  5 H  s                 22     -0.523450  4 H  s          
-     8     -0.476226  1 C  py                 5     -0.197838  1 C  pz         
-    15     -0.175738  2 F  s          
-
- Vector   23  Occ=0.000000D+00  E= 7.384931D-01
-              MO Center=  4.1D-01, -1.8D+00,  3.1D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.743587  6 Cl s                 34     -1.611311  6 Cl s          
-    26     -0.414412  6 Cl s                 32     -0.318143  6 Cl py         
-    36      0.290305  6 Cl py                 6     -0.268721  1 C  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.309943D-01
-              MO Center=  1.3D-01, -8.4D-01,  6.8D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.923048  6 Cl pz                37     -0.817813  6 Cl pz         
-     9     -0.812655  1 C  pz                31      0.342699  6 Cl px         
-    19      0.340674  3 H  s                  7     -0.335136  1 C  px         
-     5      0.330968  1 C  pz                32      0.306033  6 Cl py         
-    35     -0.303314  6 Cl px                20      0.289862  3 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.387577D-01
-              MO Center=  2.5D-01, -8.9D-01,  1.8D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.964457  6 Cl px                35     -0.864499  6 Cl px         
-     7     -0.675852  1 C  px                33     -0.415934  6 Cl pz         
-    37      0.373933  6 Cl pz                 3      0.298689  1 C  px         
-    23     -0.294056  5 H  s                 27     -0.281751  6 Cl px         
-    21      0.264997  4 H  s                  9      0.262687  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 9.245808D-01
-              MO Center=  2.2D-01, -1.1D+00,  1.3D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36     -1.134614  6 Cl py                32      1.094581  6 Cl py         
-    34     -0.476097  6 Cl s                 30      0.440887  6 Cl s          
-     8     -0.319431  1 C  py                28     -0.310563  6 Cl py         
-    35      0.310824  6 Cl px                31     -0.302490  6 Cl px         
-    21      0.274561  4 H  s                 23      0.257259  5 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.390360D-01
-              MO Center=  8.3D-02,  2.5D-01, -7.6D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.307635  1 C  px                 3     -0.688605  1 C  px         
-    35     -0.682805  6 Cl px                31      0.634259  6 Cl px         
-    23      0.478703  5 H  s                  8      0.239440  1 C  py         
-    21     -0.228764  4 H  s                 36     -0.197403  6 Cl py         
-    19     -0.195524  3 H  s                 24      0.186039  5 H  s          
-
- Vector   28  Occ=0.000000D+00  E= 9.409494D-01
-              MO Center= -1.8D-01,  1.1D-01, -4.6D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.370525  1 C  pz                37     -0.722492  6 Cl pz         
-     5     -0.691329  1 C  pz                33      0.676324  6 Cl pz         
-    21      0.405339  4 H  s                 19     -0.342605  3 H  s          
-    20     -0.222377  3 H  s                 22      0.198620  4 H  s          
-    29     -0.189252  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.24677323 y =   0.31123191 z =   0.48975932
-
- moments of inertia (a.u.)
- ------------------
-         886.836509732044          82.637835235883          -3.884036468245
-          82.637835235883          42.917918533863         -48.303291756054
-          -3.884036468245         -48.303291756054         880.699237143668
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.36   1.99  0.44  1.44  1.12  1.37
-    2 F    9     9.69   1.98  0.43  2.45  1.57  3.26
-    3 H    1     0.67   0.50  0.17
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.72   0.48  0.24
-    6 Cl  17    17.85   2.00  1.96  5.91  1.06  2.94  0.98  3.01
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.784446      0.000000      7.636864
-     1   0 1 0     -0.296455      0.000000     11.764963
-     1   0 0 1     -1.489057      0.000000     15.480144
-
-     2   2 0 0    -19.773882      0.000000     13.985228
-     2   1 1 0      1.724612      0.000000    -37.824677
-     2   1 0 1     -0.245650      0.000000      6.023454
-     2   0 2 0    -46.294528      0.000000    420.128985
-     2   0 1 1     -3.181501      0.000000     26.757026
-     2   0 0 2    -20.544167      0.000000     22.701068
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.360116   1.596773  -0.336368    0.018666   0.017188   0.036880
-   2 F      -0.026249   5.281233   1.156000    0.011234   0.013386   0.023035
-   3 H       0.481438   2.144343   1.232539   -0.035164  -0.003549  -0.062062
-   4 H       0.648101   1.390230  -2.068453   -0.001561  -0.015077   0.003124
-   5 H      -2.278741   0.989236  -0.374662    0.006793  -0.014468  -0.002376
-   6 Cl      0.657824  -2.933564   0.488525    0.000032   0.002521   0.001398
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     5
- neb: final energy  -595.63483511909669     
- neb: running bead                     6
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.36653636    1.37473548   -0.39773098     2.000
-     2    0.12433598    5.37657302    1.43899787     1.720
-     3    0.37702654    2.27375430    1.09094284     1.300
-     4    0.61583523    1.29412754   -2.15278677     1.300
-     5   -2.31854696    0.89786979   -0.46241537     1.300
-     6    0.69014209   -2.74880870    0.58057337     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   180 )     180
-    2 (     26,   444 )     444
-    3 (      7,    42 )      42
-    4 (     13,   155 )     155
-    5 (     14,   147 )     147
-    6 (     28,   475 )     475
- number of -cosmo- surface points =      109
- molecular surface =     90.538 angstrom**2
- molecular volume  =     55.941 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at      85.1s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at      85.2s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.897D+04 #integrals = 1.774D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6315928596  3.50D-02  1.13D-02     83.6
-                 2     -595.6317294550  2.16D-03  1.26D-03     83.7
-                 3     -595.6317320388  4.24D-04  2.93D-04     83.8
-                 4     -595.6317322088  8.41D-05  5.97D-05     83.9
-                 5     -595.6317325365  1.65D-05  1.14D-05     84.0
-                 6     -595.6317326123  2.10D-06  1.29D-06     84.0
-                 7     -595.6317325666  6.28D-07  2.66D-07     84.1
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6317325666
- (electrostatic) solvation energy =       595.6317325666 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.631732566612
-      One-electron energy =  -1001.660094359501
-      Two-electron energy =    318.833518863842
- Nuclear repulsion energy =     80.771327866555
-             COSMO energy =      6.423515062492
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0305
-    2  -25.8464
-    3  -11.2425
-    4  -10.4200
-    5   -7.8833
-    6   -7.8817
-    7   -7.8817
-    8   -1.2706
-    9   -1.0198
-   10   -0.9327
-   11   -0.6421
-   12   -0.6186
-   13   -0.4290
-   14   -0.4050
-   15   -0.4037
-   16   -0.3757
-   17   -0.3711
-   18   -0.3422
-   19    0.1172
-   20    0.3019
-   21    0.3474
-   22    0.4472
-   23    0.7344
-   24    0.8162
-   25    0.8251
-   26    0.9080
-   27    0.9407
-   28    0.9477
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.270571D+00
-              MO Center=  6.6D-02,  2.8D+00,  7.5D-01, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.820173  2 F  s                 10     -0.251901  2 F  s          
-    11      0.230195  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.019798D+00
-              MO Center=  1.8D-01, -7.4D-01,  1.3D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.471547  6 Cl s                 34      0.423265  6 Cl s          
-    26     -0.382673  6 Cl s                  6      0.340315  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.326947D-01
-              MO Center= -2.5D-02,  7.3D-02, -5.5D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.527168  1 C  s                 34     -0.353057  6 Cl s          
-    30     -0.317088  6 Cl s                 26      0.269043  6 Cl s          
-     2      0.198041  1 C  s                  1     -0.180025  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.420645D-01
-              MO Center= -1.2D-01,  9.0D-01, -3.7D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.340447  1 C  pz                 9      0.260437  1 C  pz         
-    19      0.252345  3 H  s                  3      0.182145  1 C  px         
-     4      0.155337  1 C  py         
-
- Vector   12  Occ=2.000000D+00  E=-6.185664D-01
-              MO Center= -2.9D-01,  6.4D-01, -4.1D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.348170  1 C  px                 7      0.258445  1 C  px         
-    21      0.232039  4 H  s                 23     -0.228318  5 H  s          
-     5     -0.206473  1 C  pz                22      0.164761  4 H  s          
-    24     -0.161595  5 H  s                  9     -0.153835  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.289747D-01
-              MO Center=  2.4D-01, -6.0D-01,  2.7D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.465659  6 Cl py                36      0.435768  6 Cl py         
-    28     -0.221575  6 Cl py                 8     -0.177469  1 C  py         
-    17      0.161909  2 F  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.050381D-01
-              MO Center=  3.6D-01, -1.4D+00,  3.1D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.496897  6 Cl pz                37      0.486754  6 Cl pz         
-    31      0.259982  6 Cl px                35      0.254763  6 Cl px         
-    29     -0.234068  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.037366D-01
-              MO Center=  3.6D-01, -1.4D+00,  3.0D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.500168  6 Cl px                35      0.489902  6 Cl px         
-    33     -0.273186  6 Cl pz                37     -0.267548  6 Cl pz         
-    27     -0.235418  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.757275D-01
-              MO Center=  6.4D-02,  2.8D+00,  7.5D-01, r^2= 5.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.549029  2 F  px                12      0.440141  2 F  px         
-    18     -0.317480  2 F  pz                14     -0.254526  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.710745D-01
-              MO Center=  7.1D-02,  2.7D+00,  7.4D-01, r^2= 8.7D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.490737  2 F  pz                14      0.391878  2 F  pz         
-    16      0.314409  2 F  px                12      0.252562  2 F  px         
-    20      0.241398  3 H  s                 17     -0.212888  2 F  py         
-     6     -0.187472  1 C  s                 13     -0.180284  2 F  py         
-
- Vector   18  Occ=2.000000D+00  E=-3.422171D-01
-              MO Center=  1.0D-01,  2.1D+00,  6.5D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.529174  2 F  py                13      0.425553  2 F  py         
-    36     -0.255072  6 Cl py                32     -0.218568  6 Cl py         
-     6      0.212441  1 C  s                 18      0.210599  2 F  pz         
-    14      0.166191  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.171598D-01
-              MO Center= -1.0D-01,  4.5D-01, -1.1D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.738149  1 C  py                 4      0.407198  1 C  py         
-    36      0.405892  6 Cl py                32      0.233712  6 Cl py         
-     7     -0.181297  1 C  px                 6     -0.164299  1 C  s          
-    34      0.160305  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.019498D-01
-              MO Center= -4.3D-01,  5.7D-01, -6.8D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.088386  1 C  s                 22     -1.367648  4 H  s          
-    24     -1.349837  5 H  s                  9     -0.548636  1 C  pz         
-    20     -0.292758  3 H  s                  7     -0.284533  1 C  px         
-     8     -0.158959  1 C  py                 1     -0.150278  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.473861D-01
-              MO Center= -4.6D-01,  5.8D-01, -6.8D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.553623  5 H  s                 22      1.537346  4 H  s          
-     7     -1.249025  1 C  px                 9      0.722095  1 C  pz         
-     3     -0.257785  1 C  px                 8     -0.167235  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.472219D-01
-              MO Center=  2.5D-01,  1.2D+00,  6.5D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.549359  3 H  s                  9     -1.280507  1 C  pz         
-     6     -1.176983  1 C  s                  8     -0.691204  1 C  py         
-     7     -0.659033  1 C  px                24     -0.467103  5 H  s          
-    22     -0.442669  4 H  s                 15     -0.302852  2 F  s          
-    17      0.268103  2 F  py                 5     -0.189182  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.344365D-01
-              MO Center=  4.5D-01, -1.7D+00,  3.9D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.725759  6 Cl s                 34     -1.624442  6 Cl s          
-    26     -0.403727  6 Cl s                 32     -0.385654  6 Cl py         
-    36      0.321786  6 Cl py                 6     -0.231748  1 C  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.161822D-01
-              MO Center=  2.0D-01, -9.0D-01,  1.6D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.911835  6 Cl pz                37     -0.799728  6 Cl pz         
-     9     -0.620816  1 C  pz                32      0.394754  6 Cl py         
-    31      0.381351  6 Cl px                36     -0.370400  6 Cl py         
-    35     -0.330875  6 Cl px                19      0.324953  3 H  s          
-     8     -0.305787  1 C  py                 5      0.286446  1 C  pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.251283D-01
-              MO Center=  2.7D-01, -9.6D-01,  2.2D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.972000  6 Cl px                35     -0.870485  6 Cl px         
-     7     -0.551826  1 C  px                33     -0.474446  6 Cl pz         
-    37      0.427342  6 Cl pz                27     -0.283269  6 Cl px         
-     3      0.263443  1 C  px                 9      0.260625  1 C  pz         
-    23     -0.260965  5 H  s                 21      0.250895  4 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 9.080173D-01
-              MO Center=  1.4D-01, -7.3D-01,  7.8D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.193294  6 Cl py                32     -0.992116  6 Cl py         
-    34      0.784777  6 Cl s                  8      0.641016  1 C  py         
-    30     -0.633621  6 Cl s                 35     -0.365903  6 Cl px         
-    37     -0.333359  6 Cl pz                31      0.315772  6 Cl px         
-    33      0.290966  6 Cl pz                21     -0.282027  4 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.407019D-01
-              MO Center=  2.1D-02,  2.9D-01,  1.6D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.251167  1 C  px                 3     -0.643726  1 C  px         
-    35     -0.625885  6 Cl px                 9     -0.533992  1 C  pz         
-    31      0.530141  6 Cl px                23      0.455998  5 H  s          
-    21     -0.392759  4 H  s                 37      0.283122  6 Cl pz         
-     5      0.278590  1 C  pz                33     -0.240918  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.477057D-01
-              MO Center= -1.3D-01,  6.1D-02, -1.6D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.309137  1 C  pz                37     -0.669992  6 Cl pz         
-     5     -0.661488  1 C  pz                33      0.575102  6 Cl pz         
-     7      0.533928  1 C  px                19     -0.424072  3 H  s          
-     8      0.398739  1 C  py                 3     -0.286747  1 C  px         
-    20     -0.277808  3 H  s                 21      0.275345  4 H  s          
-
-
- center of mass
- --------------
- x =   0.30092690 y =   0.39166319 z =   0.59909041
-
- moments of inertia (a.u.)
- ------------------
-         867.575819161886          68.246781786359          -6.880929482106
-          68.246781786359          52.606683050489         -67.706348839644
-          -6.880929482106         -67.706348839644         851.483200047597
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.43   1.99  0.43  1.45  1.16  1.39
-    2 F    9     9.80   1.98  0.42  2.47  1.58  3.35
-    3 H    1     0.65   0.48  0.18
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.71   0.48  0.23
-    6 Cl  17    17.69   2.00  1.96  5.91  1.07  2.94  0.95  2.86
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.851843      0.000000      9.326536
-     1   0 1 0     -1.612224      0.000000     14.373574
-     1   0 0 1     -1.889083      0.000000     18.910083
-
-     2   2 0 0    -19.602396      0.000000     14.939324
-     2   1 1 0      0.686891      0.000000    -29.684514
-     2   1 0 1     -0.449599      0.000000      9.454182
-     2   0 2 0    -48.011230      0.000000    407.609255
-     2   0 1 1     -5.415095      0.000000     38.500564
-     2   0 0 2    -21.252099      0.000000     31.354161
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.366536   1.374735  -0.397731    0.012351   0.059799   0.035700
-   2 F       0.124336   5.376573   1.438998    0.002139   0.003229   0.005334
-   3 H       0.377027   2.273754   1.090943   -0.023411  -0.033662  -0.049537
-   4 H       0.615835   1.294128  -2.152787   -0.000599  -0.008941   0.004520
-   5 H      -2.318547   0.897870  -0.462415    0.007462  -0.009524   0.001591
-   6 Cl      0.690142  -2.748809   0.580573    0.002058  -0.010902   0.002392
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     6
- neb: final energy  -595.63173256661219     
- neb: running bead                     7
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.38483406    1.20623708   -0.46420679     2.000
-     2    0.29061903    5.45923574    1.74704529     1.720
-     3    0.26722265    2.37212634    0.93225906     1.300
-     4    0.57576383    1.18368822   -2.24140854     1.300
-     5   -2.35912245    0.79664100   -0.56962049     1.300
-     6    0.73260752   -2.54967695    0.69351243     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   181 )     181
-    2 (     28,   463 )     463
-    3 (      5,    27 )      27
-    4 (     14,   158 )     158
-    5 (     14,   152 )     152
-    6 (     27,   462 )     462
- number of -cosmo- surface points =      110
- molecular surface =     90.416 angstrom**2
- molecular volume  =     55.793 angstrom**3
- G(cav/disp)       =      1.312 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at      86.3s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at      86.3s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.879D+04 #integrals = 1.768D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6398242851  4.07D-02  1.42D-02     84.7
-                 2     -595.6399934116  2.42D-03  1.93D-03     84.8
-                 3     -595.6399967064  5.23D-04  4.40D-04     84.9
-                 4     -595.6399972665  1.12D-04  9.47D-05     85.0
-                 5     -595.6399975390  2.23D-05  1.87D-05     85.1
-                 6     -595.6399974787  5.50D-06  4.52D-06     85.1
-                 7     -595.6399975035  7.78D-07  4.09D-07     85.2
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6399975035
- (electrostatic) solvation energy =       595.6399975035 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.639997503493
-      One-electron energy =  -1002.931032441722
-      Two-electron energy =    319.419742516868
- Nuclear repulsion energy =     81.462671463572
-             COSMO energy =      6.408620957789
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0535
-    2  -25.8202
-    3  -11.2289
-    4  -10.4439
-    5   -7.9074
-    6   -7.9051
-    7   -7.9051
-    8   -1.2479
-    9   -1.0453
-   10   -0.9247
-   11   -0.6251
-   12   -0.6093
-   13   -0.4481
-   14   -0.4208
-   15   -0.4190
-   16   -0.3552
-   17   -0.3533
-   18   -0.3330
-   19    0.1294
-   20    0.3046
-   21    0.3465
-   22    0.4846
-   23    0.7314
-   24    0.8097
-   25    0.8173
-   26    0.8858
-   27    0.9449
-   28    0.9549
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.247922D+00
-              MO Center=  1.5D-01,  2.9D+00,  9.2D-01, r^2= 3.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.822629  2 F  s                 10     -0.252343  2 F  s          
-    11      0.229581  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.045337D+00
-              MO Center=  2.2D-01, -8.0D-01,  1.9D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.495311  6 Cl s                 34      0.428562  6 Cl s          
-    26     -0.398777  6 Cl s                  6      0.319750  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.246624D-01
-              MO Center= -7.0D-02,  1.6D-01, -1.1D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.565845  1 C  s                 34     -0.331903  6 Cl s          
-    30     -0.292521  6 Cl s                 26      0.246286  6 Cl s          
-     2      0.195513  1 C  s                  1     -0.185988  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.250537D-01
-              MO Center= -1.4D-01,  8.2D-01, -6.2D-02, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.317200  1 C  pz                 9      0.259016  1 C  pz         
-    19      0.247385  3 H  s                  4      0.188834  1 C  py         
-     3      0.175533  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.093228D-01
-              MO Center= -2.9D-01,  5.4D-01, -4.5D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.336223  1 C  px                 7      0.256943  1 C  px         
-    21      0.231112  4 H  s                 23     -0.220357  5 H  s          
-     5     -0.209297  1 C  pz                22      0.169346  4 H  s          
-    24     -0.162542  5 H  s                  9     -0.161134  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.480525D-01
-              MO Center=  2.5D-01, -8.0D-01,  2.5D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.475727  6 Cl py                36      0.423338  6 Cl py         
-    28     -0.225736  6 Cl py                 8     -0.182324  1 C  py         
-     4     -0.153035  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.208218D-01
-              MO Center=  3.8D-01, -1.3D+00,  3.7D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.488195  6 Cl pz                37      0.462507  6 Cl pz         
-    31      0.269377  6 Cl px                35      0.255392  6 Cl px         
-    29     -0.228313  6 Cl pz                32      0.153591  6 Cl py         
-
- Vector   15  Occ=2.000000D+00  E=-4.189571D-01
-              MO Center=  3.7D-01, -1.3D+00,  3.4D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.498646  6 Cl px                35      0.472764  6 Cl px         
-    33     -0.292712  6 Cl pz                37     -0.277327  6 Cl pz         
-    27     -0.232961  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.552209D-01
-              MO Center=  1.5D-01,  2.9D+00,  9.2D-01, r^2= 4.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.564056  2 F  px                12      0.448412  2 F  px         
-    18     -0.300492  2 F  pz                14     -0.239069  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.533147D-01
-              MO Center=  1.6D-01,  2.8D+00,  9.2D-01, r^2= 5.7D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.527778  2 F  pz                14      0.416989  2 F  pz         
-    16      0.305207  2 F  px                12      0.242172  2 F  px         
-    17     -0.187237  2 F  py                13     -0.156484  2 F  py         
-    20      0.152892  3 H  s          
-
- Vector   18  Occ=2.000000D+00  E=-3.330233D-01
-              MO Center=  1.5D-01,  2.5D+00,  8.3D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.552937  2 F  py                13      0.450022  2 F  py         
-     6      0.294634  1 C  s                 20     -0.268598  3 H  s          
-    18      0.195347  2 F  pz                 9      0.189349  1 C  pz         
-    14      0.157842  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.294443D-01
-              MO Center= -5.5D-02,  1.6D-01, -8.8D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.774982  1 C  py                36      0.523687  6 Cl py         
-     6     -0.371315  1 C  s                  4      0.367254  1 C  py         
-    32      0.263745  6 Cl py                34      0.263627  6 Cl s          
-     7     -0.215154  1 C  px                 9     -0.202859  1 C  pz         
-    37     -0.156714  6 Cl pz                35     -0.152103  6 Cl px         
-
- Vector   20  Occ=0.000000D+00  E= 3.045604D-01
-              MO Center= -4.8D-01,  5.1D-01, -7.3D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.039701  1 C  s                 24     -1.382943  5 H  s          
-    22     -1.358470  4 H  s                  9     -0.621332  1 C  pz         
-     7     -0.353215  1 C  px                20     -0.210426  3 H  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.464535D-01
-              MO Center= -4.5D-01,  5.2D-01, -7.3D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.542148  4 H  s                 24     -1.519233  5 H  s          
-     7     -1.248196  1 C  px                 9      0.723757  1 C  pz         
-     3     -0.252223  1 C  px                 8     -0.161631  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.845584D-01
-              MO Center=  1.8D-01,  1.2D+00,  5.5D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.498545  3 H  s                  6     -1.206811  1 C  s          
-     9     -1.172856  1 C  pz                 8     -0.860189  1 C  py         
-     7     -0.568859  1 C  px                24     -0.394085  5 H  s          
-    22     -0.371421  4 H  s                 15     -0.346314  2 F  s          
-    17      0.324711  2 F  py                 5     -0.185072  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.313702D-01
-              MO Center=  4.9D-01, -1.7D+00,  4.7D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.706984  6 Cl s                 34     -1.644353  6 Cl s          
-    32     -0.428666  6 Cl py                26     -0.392722  6 Cl s          
-    36      0.325507  6 Cl py                 6     -0.210981  1 C  s          
-     8     -0.157967  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.097190D-01
-              MO Center=  2.7D-01, -9.4D-01,  2.6D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.904053  6 Cl pz                37     -0.792929  6 Cl pz         
-    32      0.497377  6 Cl py                36     -0.487387  6 Cl py         
-     9     -0.433837  1 C  pz                31      0.394586  6 Cl px         
-    35     -0.339081  6 Cl px                 8     -0.322038  1 C  py         
-    19      0.297860  3 H  s                 29     -0.263415  6 Cl pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.173307D-01
-              MO Center=  3.1D-01, -1.0D+00,  2.8D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.993414  6 Cl px                35     -0.898336  6 Cl px         
-    33     -0.513960  6 Cl pz                37      0.467387  6 Cl pz         
-     7     -0.416182  1 C  px                27     -0.288273  6 Cl px         
-    23     -0.231094  5 H  s                 21      0.226097  4 H  s          
-     3      0.220674  1 C  px                 9      0.213787  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.858189D-01
-              MO Center=  1.4D-01, -6.2D-01,  8.6D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.208870  6 Cl py                34      1.021740  6 Cl s          
-    32     -0.881331  6 Cl py                 8      0.851253  1 C  py         
-    30     -0.745341  6 Cl s                 37     -0.509997  6 Cl pz         
-    35     -0.449212  6 Cl px                33      0.405041  6 Cl pz         
-    31      0.348982  6 Cl px                 4     -0.345988  1 C  py         
-
- Vector   27  Occ=0.000000D+00  E= 9.449283D-01
-              MO Center= -2.9D-02,  3.4D-01, -5.7D-03, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.237438  1 C  px                 9     -0.663237  1 C  pz         
-     3     -0.638710  1 C  px                35     -0.583361  6 Cl px         
-    23      0.456061  5 H  s                 31      0.444158  6 Cl px         
-    21     -0.439218  4 H  s                  5      0.345210  1 C  pz         
-    37      0.321899  6 Cl pz                33     -0.247657  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.548522D-01
-              MO Center= -1.3D-01,  1.2D-01, -2.2D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.280568  1 C  pz                 5     -0.655409  1 C  pz         
-     7      0.635297  1 C  px                37     -0.578336  6 Cl pz         
-     8      0.530431  1 C  py                33      0.443693  6 Cl pz         
-    19     -0.431868  3 H  s                  3     -0.336058  1 C  px         
-    36     -0.323636  6 Cl py                20     -0.281879  3 H  s          
-
-
- center of mass
- --------------
- x =   0.36227668 y =   0.48439601 z =   0.72442266
-
- moments of inertia (a.u.)
- ------------------
-         849.987709826506          53.422346046127         -11.755119233834
-          53.422346046127          66.561822978729         -87.533624147237
-         -11.755119233834         -87.533624147237         821.646791213426
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.55   1.99  0.41  1.48  1.20  1.47
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.37
-    3 H    1     0.65   0.46  0.19
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.72   0.48  0.24
-    6 Cl  17    17.53   2.00  1.96  5.91  1.09  2.95  0.93  2.70
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.911004      0.000000     11.244759
-     1   0 1 0     -2.546339      0.000000     17.378492
-     1   0 0 1     -2.199771      0.000000     22.849108
-
-     2   2 0 0    -19.608041      0.000000     16.741223
-     2   1 1 0     -0.399052      0.000000    -20.824662
-     2   1 0 1     -0.758005      0.000000     14.581011
-     2   0 2 0    -48.352096      0.000000    395.136572
-     2   0 1 1     -7.389323      0.000000     51.522697
-     2   0 0 2    -22.196271      0.000000     43.156231
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.384834   1.206237  -0.464207    0.007667   0.062387   0.028007
-   2 F       0.290619   5.459236   1.747045   -0.001055   0.004359  -0.000225
-   3 H       0.267223   2.372126   0.932259   -0.013723  -0.040886  -0.035088
-   4 H       0.575764   1.183688  -2.241409    0.000380  -0.005058   0.002941
-   5 H      -2.359122   0.796641  -0.569620    0.003693  -0.005698   0.001315
-   6 Cl      0.732608  -2.549677   0.693512    0.003037  -0.015105   0.003049
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     7
- neb: final energy  -595.63999750349342     
- neb: running bead                     8
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.41792420    1.09348319   -0.55019732     2.000
-     2    0.45807103    5.53994443    2.05881200     1.720
-     3    0.15839622    2.43962920    0.77078767     1.300
-     4    0.53415910    1.06988501   -2.33244694     1.300
-     5   -2.39196890    0.68291978   -0.67228102     1.300
-     6    0.78152326   -2.35761018    0.82290657     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     23,   188 )     188
-    2 (     28,   480 )     480
-    3 (      2,     2 )       2
-    4 (     14,   161 )     161
-    5 (     14,   151 )     151
-    6 (     26,   454 )     454
- number of -cosmo- surface points =      107
- molecular surface =     90.529 angstrom**2
- molecular volume  =     55.944 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at      87.4s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at      87.4s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 110 long, buffer is 107
-rtdb_seq_get: "cosmo:qrawe" is 110 long, buffer is 107
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.844D+04 #integrals = 1.754D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6477424765  2.57D-02  9.45D-03     85.8
-                 2     -595.6478090899  1.46D-03  1.21D-03     85.9
-                 3     -595.6478114298  3.12D-04  2.71D-04     86.0
-                 4     -595.6478121295  6.48D-05  5.61D-05     86.1
-                 5     -595.6478120761  1.15D-05  9.49D-06     86.1
-                 6     -595.6478120378  1.41D-06  9.20D-07     86.2
-                 7     -595.6478121279  5.49D-07  3.66D-07     86.3
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6478121279
- (electrostatic) solvation energy =       595.6478121279 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.647812127924
-      One-electron energy =  -1003.547683523286
-      Two-electron energy =    319.656061803788
- Nuclear repulsion energy =     81.811173349129
-             COSMO energy =      6.432636242446
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0663
-    2  -25.8136
-    3  -11.2236
-    4  -10.4577
-    5   -7.9213
-    6   -7.9185
-    7   -7.9185
-    8   -1.2401
-    9   -1.0646
-   10   -0.9198
-   11   -0.6161
-   12   -0.6069
-   13   -0.4649
-   14   -0.4291
-   15   -0.4271
-   16   -0.3495
-   17   -0.3489
-   18   -0.3314
-   19    0.1432
-   20    0.3067
-   21    0.3457
-   22    0.4854
-   23    0.7301
-   24    0.8085
-   25    0.8134
-   26    0.8731
-   27    0.9454
-   28    0.9582
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.240147D+00
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 3.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.825017  2 F  s                 10     -0.252813  2 F  s          
-    11      0.229768  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.064616D+00
-              MO Center=  2.3D-01, -7.5D-01,  2.3D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.500689  6 Cl s                 34      0.419326  6 Cl s          
-    26     -0.400819  6 Cl s                  6      0.321005  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.198227D-01
-              MO Center= -8.8D-02,  1.6D-01, -1.4D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.577991  1 C  s                 34     -0.333092  6 Cl s          
-    30     -0.291851  6 Cl s                 26      0.243590  6 Cl s          
-     2      0.189587  1 C  s                  1     -0.185875  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.160651D-01
-              MO Center= -1.6D-01,  7.4D-01, -1.0D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.299291  1 C  pz                 9      0.251923  1 C  pz         
-    19      0.244204  3 H  s                  4      0.212912  1 C  py         
-     8      0.178781  1 C  py                 3      0.161728  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.068816D-01
-              MO Center= -2.9D-01,  4.5D-01, -4.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.331333  1 C  px                 7      0.259906  1 C  px         
-    21      0.227131  4 H  s                 23     -0.215816  5 H  s          
-     5     -0.205523  1 C  pz                22      0.166183  4 H  s          
-     9     -0.162572  1 C  pz                24     -0.159454  5 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.648925D-01
-              MO Center=  2.5D-01, -7.6D-01,  2.6D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.457257  6 Cl py                36      0.383725  6 Cl py         
-    28     -0.216287  6 Cl py                 8     -0.191894  1 C  py         
-     4     -0.172297  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.290587D-01
-              MO Center=  3.9D-01, -1.1D+00,  4.3D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.469309  6 Cl pz                37      0.435965  6 Cl pz         
-    31      0.260726  6 Cl px                35      0.242530  6 Cl px         
-    32      0.223482  6 Cl py                29     -0.218445  6 Cl pz         
-    36      0.208107  6 Cl py         
-
- Vector   15  Occ=2.000000D+00  E=-4.271330D-01
-              MO Center=  3.8D-01, -1.2D+00,  3.9D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.497252  6 Cl px                35      0.463115  6 Cl px         
-    33     -0.300945  6 Cl pz                37     -0.279870  6 Cl pz         
-    27     -0.231271  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.494906D-01
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.636452  2 F  px                12      0.504933  2 F  px         
-
- Vector   17  Occ=2.000000D+00  E=-3.489035D-01
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.6D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.586601  2 F  pz                14      0.464354  2 F  pz         
-    17     -0.251459  2 F  py                13     -0.202524  2 F  py         
-
- Vector   18  Occ=2.000000D+00  E=-3.313697D-01
-              MO Center=  2.2D-01,  2.7D+00,  9.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.539466  2 F  py                13      0.440546  2 F  py         
-    20     -0.323997  3 H  s                  6      0.313735  1 C  s          
-    18      0.229973  2 F  pz                14      0.188266  2 F  pz         
-     9      0.185227  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.431749D-01
-              MO Center= -2.5D-02,  1.4D-02, -6.8D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.778999  1 C  py                36      0.595275  6 Cl py         
-     6     -0.544913  1 C  s                 34      0.354509  6 Cl s          
-     4      0.331979  1 C  py                 9     -0.278765  1 C  pz         
-    32      0.270212  6 Cl py                 7     -0.259148  1 C  px         
-    37     -0.232147  6 Cl pz                35     -0.202924  6 Cl px         
-
- Vector   20  Occ=0.000000D+00  E= 3.066847D-01
-              MO Center= -5.0D-01,  4.5D-01, -7.7D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.020941  1 C  s                 24     -1.395438  5 H  s          
-    22     -1.354994  4 H  s                  9     -0.652796  1 C  pz         
-     7     -0.380419  1 C  px                20     -0.186956  3 H  s          
-    30      0.162866  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.457178D-01
-              MO Center= -4.6D-01,  4.6D-01, -7.9D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.547337  4 H  s                 24     -1.509962  5 H  s          
-     7     -1.253476  1 C  px                 9      0.726758  1 C  pz         
-     3     -0.247875  1 C  px                 8     -0.164484  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.853638D-01
-              MO Center=  1.0D-01,  1.2D+00,  4.3D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.334939  3 H  s                  6     -1.109997  1 C  s          
-     9     -1.056190  1 C  pz                 8     -0.917340  1 C  py         
-     7     -0.484592  1 C  px                24     -0.359957  5 H  s          
-    22     -0.348345  4 H  s                 15     -0.306386  2 F  s          
-    17      0.303148  2 F  py                 5     -0.182622  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.301184D-01
-              MO Center=  5.3D-01, -1.6D+00,  5.7D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.695255  6 Cl s                 34     -1.665649  6 Cl s          
-    32     -0.440461  6 Cl py                26     -0.385299  6 Cl s          
-    36      0.309450  6 Cl py                 8     -0.195371  1 C  py         
-     6     -0.189687  1 C  s                 33      0.185000  6 Cl pz         
-    31      0.159886  6 Cl px         
-
- Vector   24  Occ=0.000000D+00  E= 8.085234D-01
-              MO Center=  3.2D-01, -9.4D-01,  3.4D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.888210  6 Cl pz                37     -0.783972  6 Cl pz         
-    32      0.589057  6 Cl py                36     -0.579869  6 Cl py         
-    31      0.387373  6 Cl px                35     -0.333981  6 Cl px         
-     9     -0.315340  1 C  pz                 8     -0.303979  1 C  py         
-    19      0.272095  3 H  s                 29     -0.257748  6 Cl pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.133970D-01
-              MO Center=  3.4D-01, -9.9D-01,  3.4D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.005070  6 Cl px                35     -0.916538  6 Cl px         
-    33     -0.533757  6 Cl pz                37      0.489482  6 Cl pz         
-     7     -0.339509  1 C  px                27     -0.290736  6 Cl px         
-    23     -0.213352  5 H  s                 21      0.211462  4 H  s          
-     3      0.194184  1 C  px                 9      0.183429  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.731408D-01
-              MO Center=  1.6D-01, -6.1D-01,  1.4D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.216317  6 Cl py                34      1.177498  6 Cl s          
-     8      0.926596  1 C  py                32     -0.822749  6 Cl py         
-    30     -0.808217  6 Cl s                 37     -0.637329  6 Cl pz         
-    35     -0.520795  6 Cl px                33      0.469299  6 Cl pz         
-    31      0.376693  6 Cl px                 4     -0.351090  1 C  py         
-
- Vector   27  Occ=0.000000D+00  E= 9.454155D-01
-              MO Center= -5.4D-02,  3.6D-01, -5.1D-02, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.264059  1 C  px                 9     -0.671186  1 C  pz         
-     3     -0.653691  1 C  px                35     -0.574129  6 Cl px         
-    23      0.468646  5 H  s                 21     -0.448613  4 H  s          
-    31      0.401710  6 Cl px                 5      0.345388  1 C  pz         
-    37      0.312767  6 Cl pz                33     -0.221190  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.582343D-01
-              MO Center= -1.6D-01,  1.4D-01, -2.7D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.277076  1 C  pz                 5     -0.655156  1 C  pz         
-     8      0.654074  1 C  py                 7      0.600644  1 C  px         
-    37     -0.524022  6 Cl pz                19     -0.448348  3 H  s          
-    36     -0.386496  6 Cl py                33      0.363355  6 Cl pz         
-     3     -0.316340  1 C  px                21      0.286940  4 H  s          
-
-
- center of mass
- --------------
- x =   0.42474962 y =   0.58202319 z =   0.85571563
-
- moments of inertia (a.u.)
- ------------------
-         839.907675095493          39.439335730508         -18.577880064592
-          39.439335730508          84.932955125553        -106.184621890019
-         -18.577880064592        -106.184621890019         797.120577360219
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.63   1.99  0.39  1.50  1.22  1.52
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.38
-    3 H    1     0.67   0.45  0.22
-    4 H    1     0.72   0.48  0.25
-    5 H    1     0.72   0.48  0.25
-    6 Cl  17    17.42   2.00  1.96  5.91  1.10  2.96  0.91  2.59
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.016571      0.000000     13.201576
-     1   0 1 0     -3.144173      0.000000     20.533460
-     1   0 0 1     -2.519709      0.000000     26.983595
-
-     2   2 0 0    -19.680062      0.000000     19.351592
-     2   1 1 0     -1.393492      0.000000    -11.901334
-     2   1 0 1     -1.160844      0.000000     21.284702
-     2   0 2 0    -48.657852      0.000000    385.447454
-     2   0 1 1     -9.194415      0.000000     64.985840
-     2   0 0 2    -23.267229      0.000000     57.963027
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.417924   1.093483  -0.550197    0.001800   0.045694   0.012299
-   2 F       0.458071   5.539944   2.058812   -0.000528   0.008572   0.000919
-   3 H       0.158396   2.439629   0.770788   -0.006711  -0.033364  -0.020868
-   4 H       0.534159   1.069885  -2.332447    0.000077  -0.003598   0.003279
-   5 H      -2.391969   0.682920  -0.672281    0.003772  -0.004303   0.001530
-   6 Cl      0.781523  -2.357610   0.822907    0.001590  -0.013001   0.002841
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     8
- neb: final energy  -595.64781212792366     
- neb: running bead                     9
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.45265524    0.98702868   -0.63116325     2.000
-     2    0.62134795    5.62605312    2.36418504     1.720
-     3    0.05856106    2.48978895    0.61254914     1.300
-     4    0.49116559    0.95801802   -2.42643044     1.300
-     5   -2.43392891    0.57713882   -0.77220176     1.300
-     6    0.83776607   -2.16977616    0.95064223     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     23,   195 )     195
-    2 (     29,   500 )     500
-    3 (      0,     0 )       0
-    4 (     14,   164 )     164
-    5 (     14,   156 )     156
-    6 (     26,   448 )     448
- number of -cosmo- surface points =      106
- molecular surface =     91.945 angstrom**2
- molecular volume  =     56.724 angstrom**3
- G(cav/disp)       =      1.320 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -39978,290 +32826,277 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 107 long, buffer is 106
-rtdb_seq_get: "cosmo:qrawe" is 107 long, buffer is 106
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.803D+04 #integrals = 1.726D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6502874145  1.39D-02  5.15D-03     86.9
-                 2     -595.6503076381  6.49D-04  5.46D-04     87.0
-                 3     -595.6503087999  1.34D-04  1.15D-04     87.1
-                 4     -595.6503091639  2.65D-05  2.24D-05     87.1
-                 5     -595.6503093876  9.06D-07  7.13D-07     87.2
+                 1     -595.7134293796  6.74D-07  2.73D-07     88.5
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6503093876
- (electrostatic) solvation energy =       595.6503093876 (******** kcal/mol)
+                 sol phase energy =      -595.7134293796
+ (electrostatic) solvation energy =       595.7134293796 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.650309387601
-      One-electron energy =  -1003.676882674719
-      Two-electron energy =    319.680190235659
- Nuclear repulsion energy =     81.935277285497
-             COSMO energy =      6.411105765962
+         Total SCF energy =   -595.713429379610
+      One-electron energy =  -1000.809536979478
+      Two-electron energy =    318.025851837412
+ Nuclear repulsion energy =     80.463156829093
+             COSMO energy =      6.607098933363
 
-        Time for solution =      0.4s
+        Time for solution =      0.0s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0750
-    2  -25.8059
-    3  -11.2230
-    4  -10.4674
-    5   -7.9311
-    6   -7.9279
-    7   -7.9279
-    8   -1.2316
-    9   -1.0810
-   10   -0.9151
-   11   -0.6084
-   12   -0.6052
-   13   -0.4811
-   14   -0.4337
-   15   -0.4324
-   16   -0.3425
-   17   -0.3423
-   18   -0.3268
-   19    0.1579
-   20    0.3073
-   21    0.3432
-   22    0.4590
-   23    0.7295
-   24    0.8084
-   25    0.8102
-   26    0.8655
-   27    0.9490
-   28    0.9632
+    1 -103.9783
+    2  -26.0594
+    3  -11.2304
+    4  -10.3673
+    5   -7.8302
+    6   -7.8301
+    7   -7.8300
+    8   -1.4518
+    9   -0.9606
+   10   -0.9316
+   11   -0.6468
+   12   -0.6112
+   13   -0.5389
+   14   -0.5132
+   15   -0.4998
+   16   -0.3683
+   17   -0.3680
+   18   -0.3631
+   19    0.2335
+   20    0.3093
+   21    0.3581
+   22    0.3788
+   23    0.7354
+   24    0.8569
+   25    0.8614
+   26    0.8903
+   27    0.9363
+   28    0.9513
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.231639D+00
-              MO Center=  3.3D-01,  3.0D+00,  1.2D+00, r^2= 3.8D-01
+ Vector    8  Occ=2.000000D+00  E=-1.451839D+00
+              MO Center= -1.7D-01,  2.6D+00,  2.9D-01, r^2= 4.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.828680  2 F  s                 10     -0.253300  2 F  s          
-    11      0.229628  2 F  s          
+    15      0.790488  2 F  s                 10     -0.248633  2 F  s          
+    11      0.237494  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.080997D+00
-              MO Center=  2.5D-01, -6.9D-01,  2.6D-01, r^2= 1.4D+00
+ Vector    9  Occ=2.000000D+00  E=-9.605508D-01
+              MO Center=  1.0D-01, -4.8D-01,  6.1D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.503745  6 Cl s                 34      0.408684  6 Cl s          
-    26     -0.401258  6 Cl s                  6      0.322253  1 C  s          
+    30      0.409322  6 Cl s                 34      0.405786  6 Cl s          
+     6      0.383885  1 C  s                 26     -0.340921  6 Cl s          
 
- Vector   10  Occ=2.000000D+00  E=-9.150871D-01
-              MO Center= -1.0D-01,  1.4D-01, -1.7D-01, r^2= 2.0D+00
+ Vector   10  Occ=2.000000D+00  E=-9.315586D-01
+              MO Center=  6.6D-02, -2.0D-01,  5.3D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.583984  1 C  s                 34     -0.337412  6 Cl s          
-    30     -0.292820  6 Cl s                 26      0.242837  6 Cl s          
-     1     -0.184882  1 C  s                  2      0.184553  1 C  s          
+     6      0.447132  1 C  s                 34     -0.394385  6 Cl s          
+    30     -0.373532  6 Cl s                 26      0.316550  6 Cl s          
+     2      0.165598  1 C  s                 15     -0.161986  2 F  s          
+     1     -0.154734  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.084063D-01
-              MO Center= -1.8D-01,  6.5D-01, -1.4D-01, r^2= 1.5D+00
+ Vector   11  Occ=2.000000D+00  E=-6.468018D-01
+              MO Center= -1.4D-01,  1.4D+00,  5.7D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.276611  1 C  pz                 9      0.239056  1 C  pz         
-    19      0.239014  3 H  s                  4      0.229817  1 C  py         
-     8      0.200875  1 C  py                 3      0.159689  1 C  px         
+     5      0.299810  1 C  pz                 9      0.221934  1 C  pz         
+    19      0.209595  3 H  s                 17     -0.180549  2 F  py         
+     3      0.168812  1 C  px                18      0.164833  2 F  pz         
+    13     -0.159265  2 F  py                14      0.153151  2 F  pz         
 
- Vector   12  Occ=2.000000D+00  E=-6.051579D-01
-              MO Center= -2.8D-01,  3.8D-01, -5.0D-01, r^2= 1.4D+00
+ Vector   12  Occ=2.000000D+00  E=-6.112354D-01
+              MO Center= -2.3D-01,  1.4D+00, -1.0D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.322304  1 C  px                 7      0.259696  1 C  px         
-    21      0.225350  4 H  s                  5     -0.209857  1 C  pz         
-    23     -0.207085  5 H  s                  9     -0.171038  1 C  pz         
-    22      0.164282  4 H  s                 24     -0.152864  5 H  s          
+     3      0.284805  1 C  px                 7      0.259703  1 C  px         
+    16      0.253835  2 F  px                12      0.232707  2 F  px         
+    21      0.182528  4 H  s                 23     -0.179972  5 H  s          
+     5     -0.169826  1 C  pz                 9     -0.154739  1 C  pz         
+    18     -0.150998  2 F  pz         
 
- Vector   13  Occ=2.000000D+00  E=-4.810976D-01
-              MO Center=  2.5D-01, -6.8D-01,  2.7D-01, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-5.389105D-01
+              MO Center= -1.6D-01,  2.3D+00,  2.4D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.425014  6 Cl py                36      0.334461  6 Cl py         
-     8     -0.200198  1 C  py                28     -0.200409  6 Cl py         
-    33     -0.190814  6 Cl pz                 4     -0.186529  1 C  py         
-    31     -0.160087  6 Cl px         
+    18      0.404741  2 F  pz                14      0.347253  2 F  pz         
+    17      0.297259  2 F  py                13      0.248582  2 F  py         
+    16      0.189897  2 F  px                 4     -0.187572  1 C  py         
+     8     -0.176950  1 C  py                12      0.163877  2 F  px         
 
- Vector   14  Occ=2.000000D+00  E=-4.337159D-01
-              MO Center=  4.1D-01, -9.9D-01,  4.8D-01, r^2= 1.7D+00
+ Vector   14  Occ=2.000000D+00  E=-5.131912D-01
+              MO Center= -2.1D-01,  2.1D+00,  1.1D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.439563  6 Cl pz                37      0.403591  6 Cl pz         
-    32      0.293483  6 Cl py                36      0.269357  6 Cl py         
-    31      0.244072  6 Cl px                35      0.224383  6 Cl px         
-    29     -0.203838  6 Cl pz         
+    16      0.461613  2 F  px                12      0.395056  2 F  px         
+    18     -0.262029  2 F  pz                14     -0.224186  2 F  pz         
+     3     -0.194652  1 C  px                24      0.171829  5 H  s          
+    22     -0.170879  4 H  s          
 
- Vector   15  Occ=2.000000D+00  E=-4.323601D-01
-              MO Center=  3.9D-01, -1.0D+00,  4.3D-01, r^2= 1.5D+00
+ Vector   15  Occ=2.000000D+00  E=-4.997898D-01
+              MO Center= -1.1D-01,  2.1D+00,  2.7D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.494077  6 Cl px                35      0.454543  6 Cl px         
-    33     -0.306850  6 Cl pz                37     -0.281962  6 Cl pz         
-    27     -0.229016  6 Cl px         
+    17      0.376949  2 F  py                13      0.314322  2 F  py         
+    18     -0.289388  2 F  pz                14     -0.248741  2 F  pz         
+    16     -0.217343  2 F  px                 5      0.200569  1 C  pz         
+    12     -0.185478  2 F  px                19      0.184957  3 H  s          
 
- Vector   16  Occ=2.000000D+00  E=-3.424945D-01
-              MO Center=  3.3D-01,  3.0D+00,  1.3D+00, r^2= 4.3D-01
+ Vector   16  Occ=2.000000D+00  E=-3.682542D-01
+              MO Center=  3.0D-01, -1.7D+00,  1.4D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.634284  2 F  px                12      0.502796  2 F  px         
+    37      0.579487  6 Cl pz                33      0.550017  6 Cl pz         
+    29     -0.263117  6 Cl pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.422995D-01
-              MO Center=  3.3D-01,  3.0D+00,  1.3D+00, r^2= 4.3D-01
+ Vector   17  Occ=2.000000D+00  E=-3.680491D-01
+              MO Center=  3.0D-01, -1.7D+00,  1.4D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.555643  2 F  pz                14      0.440214  2 F  pz         
-    17     -0.319684  2 F  py                13     -0.254178  2 F  py         
+    35      0.578144  6 Cl px                31      0.549031  6 Cl px         
+    27     -0.262609  6 Cl px         
 
- Vector   18  Occ=2.000000D+00  E=-3.268070D-01
-              MO Center=  3.0D-01,  2.8D+00,  1.2D+00, r^2= 1.1D+00
+ Vector   18  Occ=2.000000D+00  E=-3.631212D-01
+              MO Center=  2.9D-01, -1.6D+00,  1.5D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.515945  2 F  py                13      0.418374  2 F  py         
-    20     -0.335880  3 H  s                  6      0.301046  1 C  s          
-    18      0.287412  2 F  pz                14      0.233523  2 F  pz         
-     8      0.166669  1 C  py                 9      0.162766  1 C  pz         
+    36      0.574588  6 Cl py                32      0.547325  6 Cl py         
+    28     -0.261404  6 Cl py         
 
- Vector   19  Occ=0.000000D+00  E= 1.578602D-01
-              MO Center=  2.8D-03, -8.0D-02, -3.9D-02, r^2= 2.5D+00
+ Vector   19  Occ=0.000000D+00  E= 2.335214D-01
+              MO Center= -1.9D-01,  1.4D+00, -4.9D-02, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8     -0.766584  1 C  py                 6      0.724156  1 C  s          
-    36     -0.639712  6 Cl py                34     -0.441737  6 Cl s          
-     9      0.349672  1 C  pz                37      0.318094  6 Cl pz         
-     4     -0.301637  1 C  py                 7      0.296034  1 C  px         
-    32     -0.264197  6 Cl py                35      0.259454  6 Cl px         
+     8      0.713999  1 C  py                17      0.427775  2 F  py         
+    20      0.400818  3 H  s                  4      0.381196  1 C  py         
+    15     -0.381525  2 F  s                 13      0.260050  2 F  py         
+     9     -0.256021  1 C  pz                 7     -0.241343  1 C  px         
+    18      0.152708  2 F  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.073145D-01
-              MO Center= -5.2D-01,  4.0D-01, -8.1D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 3.092967D-01
+              MO Center= -2.6D-01,  7.3D-01, -3.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.990983  1 C  s                 24     -1.384882  5 H  s          
-    22     -1.347768  4 H  s                  9     -0.675321  1 C  pz         
-     7     -0.394716  1 C  px                20     -0.200761  3 H  s          
-    30      0.174069  6 Cl s          
+     6      2.240439  1 C  s                 22     -1.256311  4 H  s          
+    24     -1.243525  5 H  s                 20     -0.808705  3 H  s          
+     8     -0.481824  1 C  py                 9     -0.211761  1 C  pz         
+     1     -0.159475  1 C  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.431681D-01
-              MO Center= -4.8D-01,  4.0D-01, -8.3D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.580874D-01
+              MO Center= -3.7D-01,  7.3D-01, -5.0D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.532913  4 H  s                 24     -1.498593  5 H  s          
-     7     -1.252113  1 C  px                 9      0.721151  1 C  pz         
-     3     -0.246805  1 C  px                 8     -0.162261  1 C  py         
+    24     -1.492682  5 H  s                 22      1.480930  4 H  s          
+     7     -1.182947  1 C  px                 9      0.693700  1 C  pz         
+     3     -0.272387  1 C  px                 8     -0.162592  1 C  py         
+     5      0.159954  1 C  pz         
 
- Vector   22  Occ=0.000000D+00  E= 4.589552D-01
-              MO Center=  3.3D-02,  1.3D+00,  3.2D-01, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 3.788232D-01
+              MO Center=  2.6D-01,  9.7D-01,  6.2D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.141633  3 H  s                  6     -0.975274  1 C  s          
-     9     -0.942611  1 C  pz                 8     -0.932934  1 C  py         
-     7     -0.415859  1 C  px                24     -0.349698  5 H  s          
-    22     -0.343441  4 H  s                 17      0.246620  2 F  py         
-    15     -0.233279  2 F  s                  4     -0.177833  1 C  py         
+    20      2.194213  3 H  s                  9     -1.322882  1 C  pz         
+     7     -0.734320  1 C  px                 6     -0.720423  1 C  s          
+    24     -0.679714  5 H  s                 22     -0.663996  4 H  s          
+     8     -0.356964  1 C  py                 5     -0.230563  1 C  pz         
+    17     -0.158666  2 F  py                15      0.152755  2 F  s          
 
- Vector   23  Occ=0.000000D+00  E= 7.294911D-01
-              MO Center=  5.6D-01, -1.4D+00,  6.5D-01, r^2= 2.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.353997D-01
+              MO Center=  3.0D-01, -1.7D+00,  1.4D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.693056  6 Cl s                 34     -1.698212  6 Cl s          
-    32     -0.433196  6 Cl py                26     -0.380461  6 Cl s          
-    36      0.276735  6 Cl py                33      0.222424  6 Cl pz         
-     8     -0.217655  1 C  py                31      0.181205  6 Cl px         
+    30      1.749431  6 Cl s                 34     -1.602259  6 Cl s          
+    26     -0.420140  6 Cl s                  6     -0.357104  1 C  s          
+     4     -0.242927  1 C  py                36      0.178996  6 Cl py         
+    32     -0.177510  6 Cl py                 8      0.175142  1 C  py         
+    20      0.155929  3 H  s          
 
- Vector   24  Occ=0.000000D+00  E= 8.083824D-01
-              MO Center=  3.7D-01, -9.4D-01,  4.2D-01, r^2= 2.3D+00
+ Vector   24  Occ=0.000000D+00  E= 8.568881D-01
+              MO Center=  1.3D-01, -1.1D+00,  3.5D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.868907  6 Cl pz                37     -0.781217  6 Cl pz         
-    32      0.665066  6 Cl py                36     -0.643973  6 Cl py         
-    31      0.385261  6 Cl px                35     -0.340556  6 Cl px         
-    29     -0.251066  6 Cl pz                 8     -0.239307  1 C  py         
-    19      0.238391  3 H  s                  9     -0.222901  1 C  pz         
+    33      1.044849  6 Cl pz                37     -0.957144  6 Cl pz         
+     9     -0.798837  1 C  pz                20      0.315296  3 H  s          
+    19      0.305785  3 H  s                 29     -0.304362  6 Cl pz         
+     5      0.282890  1 C  pz                 7     -0.270053  1 C  px         
+    31      0.243735  6 Cl px                35     -0.223757  6 Cl px         
 
- Vector   25  Occ=0.000000D+00  E= 8.101625D-01
-              MO Center=  3.7D-01, -9.5D-01,  4.1D-01, r^2= 2.3D+00
+ Vector   25  Occ=0.000000D+00  E= 8.613681D-01
+              MO Center=  2.5D-01, -1.3D+00,  1.1D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.011151  6 Cl px                35     -0.930628  6 Cl px         
-    33     -0.552846  6 Cl pz                37      0.509759  6 Cl pz         
-    27     -0.291740  6 Cl px                 7     -0.275685  1 C  px         
-    23     -0.201060  5 H  s                 21      0.199354  4 H  s          
-     3      0.173194  1 C  px                29      0.159507  6 Cl pz         
+    31      1.076152  6 Cl px                35     -0.990250  6 Cl px         
+     7     -0.608708  1 C  px                27     -0.313096  6 Cl px         
+    33     -0.307381  6 Cl pz                37      0.282689  6 Cl pz         
+    23     -0.272431  5 H  s                  3      0.223832  1 C  px         
+    21      0.203143  4 H  s                 32      0.188630  6 Cl py         
 
- Vector   26  Occ=0.000000D+00  E= 8.655181D-01
-              MO Center=  2.2D-01, -6.5D-01,  2.3D-01, r^2= 3.0D+00
+ Vector   26  Occ=0.000000D+00  E= 8.902812D-01
+              MO Center=  2.1D-01, -1.2D+00,  1.0D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.304696  6 Cl s                 36      1.242441  6 Cl py         
-     8      0.907228  1 C  py                30     -0.859461  6 Cl s          
-    32     -0.810161  6 Cl py                37     -0.737796  6 Cl pz         
-    35     -0.575272  6 Cl px                33      0.508462  6 Cl pz         
-    31      0.391220  6 Cl px                 9     -0.376007  1 C  pz         
+    32      1.063343  6 Cl py                36     -0.953434  6 Cl py         
+     4     -0.394662  1 C  py                 6     -0.318714  1 C  s          
+    28     -0.310369  6 Cl py                 8      0.286511  1 C  py         
+    31     -0.257740  6 Cl px                35      0.235324  6 Cl px         
+    33     -0.179818  6 Cl pz                37      0.165959  6 Cl pz         
 
- Vector   27  Occ=0.000000D+00  E= 9.490183D-01
-              MO Center= -8.5D-02,  3.6D-01, -8.8D-02, r^2= 2.6D+00
+ Vector   27  Occ=0.000000D+00  E= 9.363066D-01
+              MO Center= -1.3D-01,  4.1D-01, -1.8D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.265144  1 C  px                 9     -0.719355  1 C  pz         
-     3     -0.655281  1 C  px                35     -0.563918  6 Cl px         
-    21     -0.465669  4 H  s                 23      0.466840  5 H  s          
-     5      0.371035  1 C  pz                31      0.364551  6 Cl px         
-    37      0.321059  6 Cl pz                33     -0.208887  6 Cl pz         
+     9      1.155415  1 C  pz                 7      0.733389  1 C  px         
+     5     -0.575300  1 C  pz                33      0.498670  6 Cl pz         
+    37     -0.499161  6 Cl pz                19     -0.435318  3 H  s          
+     3     -0.385007  1 C  px                31      0.284711  6 Cl px         
+    35     -0.285290  6 Cl px                23      0.282467  5 H  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.632076D-01
-              MO Center= -1.8D-01,  1.5D-01, -3.2D-01, r^2= 2.5D+00
+ Vector   28  Occ=0.000000D+00  E= 9.512633D-01
+              MO Center= -6.6D-02,  7.0D-01,  4.5D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.220694  1 C  pz                 8      0.790452  1 C  py         
-     5     -0.629748  1 C  pz                 7      0.598099  1 C  px         
-    19     -0.474064  3 H  s                 37     -0.472781  6 Cl pz         
-    36     -0.403209  6 Cl py                 4     -0.368147  1 C  py         
-     3     -0.312960  1 C  px                33      0.296213  6 Cl pz         
+     7      1.065867  1 C  px                 9     -0.704186  1 C  pz         
+     3     -0.595771  1 C  px                21     -0.465056  4 H  s          
+    23      0.435150  5 H  s                 35     -0.429801  6 Cl px         
+    31      0.420307  6 Cl px                 5      0.389916  1 C  pz         
+    37      0.289141  6 Cl pz                33     -0.283918  6 Cl pz         
 
 
  center of mass
  --------------
- x =   0.48947918 y =   0.67997859 z =   0.98532550
+ x =   0.13252462 y =   0.14529753 z =   0.26052425
 
  moments of inertia (a.u.)
  ------------------
-         835.780399903681          26.270235231143         -26.641701428599
-          26.270235231143         106.527523300904        -125.614348978081
-         -26.641701428599        -125.614348978081         777.300809393719
+         937.821644632183         106.838885387960           0.006060313038
+         106.838885387960          29.474875797083         -18.584987087882
+           0.006060313038         -18.584987087882         946.564777522043
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.68   1.99  0.37  1.51  1.23  1.57
-    2 F    9     9.85   1.98  0.42  2.47  1.58  3.39
-    3 H    1     0.69   0.44  0.25
-    4 H    1     0.72   0.47  0.25
-    5 H    1     0.72   0.47  0.25
-    6 Cl  17    17.33   2.00  1.96  5.91  1.10  2.97  0.90  2.50
+    1 C    6     6.30   1.99  0.40  1.50  1.07  1.34
+    2 F    9     9.48   1.98  0.44  2.43  1.55  3.07
+    3 H    1     0.73   0.52  0.21
+    4 H    1     0.76   0.48  0.28
+    5 H    1     0.76   0.48  0.28
+    6 Cl  17    17.97   2.00  1.96  5.91  1.04  2.94  1.00  3.13
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -40270,19 +33105,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -1.140392      0.000000     15.234021
-     1   0 1 0     -3.617837      0.000000     23.695401
-     1   0 0 1     -2.836764      0.000000     31.065521
+     1   1 0 0     -0.538630      0.000000      4.058993
+     1   0 1 0      1.696292      0.000000      6.390222
+     1   0 0 1     -0.613432      0.000000      8.269297
 
-     2   2 0 0    -19.798518      0.000000     22.804207
-     2   1 1 0     -2.362425      0.000000     -2.909440
-     2   1 0 1     -1.632527      0.000000     29.197675
-     2   0 2 0    -49.314906      0.000000    378.202340
-     2   0 1 1    -11.041609      0.000000     79.660730
-     2   0 0 2    -24.479158      0.000000     74.916868
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -20.275564      0.000000     12.722748
+     2   1 1 0      2.627127      0.000000    -51.086986
+     2   1 0 1     -0.033066      0.000000      1.210010
+     2   0 2 0    -41.881401      0.000000    450.037590
+     2   0 1 1     -0.413839      0.000000      9.376966
+     2   0 0 2    -20.074626      0.000000     10.092556
 
                               NWChem Gradients Module
                               -----------------------
@@ -40299,43 +33131,2621 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.452655   0.987029  -0.631163   -0.000934   0.018730   0.002963
-   2 F       0.621348   5.626053   2.364185    0.001612   0.010916   0.004719
-   3 H       0.058561   2.489789   0.612549   -0.002986  -0.018754  -0.010020
-   4 H       0.491166   0.958018  -2.426430    0.000546  -0.002160   0.000530
-   5 H      -2.433929   0.577139  -0.772202    0.000668  -0.002771   0.000493
-   6 Cl      0.837766  -2.169776   0.950642    0.001093  -0.005961   0.001316
+   1 C      -0.320669   2.037720  -0.165611    0.017453  -0.062946   0.015039
+   2 F      -0.326031   5.076317   0.587337    0.017851   0.047579   0.043166
+   3 H       0.646092   1.930443   1.448685   -0.035924   0.042533  -0.051486
+   4 H       0.711573   1.566824  -1.861060    0.000193  -0.018928  -0.003120
+   5 H      -2.160479   1.161769  -0.180587    0.001504  -0.018382  -0.004105
+   6 Cl      0.571771  -3.304823   0.268817   -0.001077   0.010143   0.000506
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.37   |
+                 |  CPU   |       0.00   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.37   |
+                 |  WALL  |       0.00   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     3
+ neb: final energy  -595.71342937960992     
+ neb: running bead                     4
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.34715343    1.84182504   -0.25670646     2.000
+     2   -0.17222667    5.18257705    0.87987455     1.720
+     3    0.56087496    2.02667811    1.33247435     1.300
+     4    0.67942059    1.47057277   -1.96257773     1.300
+     5   -2.21576516    1.06755973   -0.27814323     1.300
+     6    0.61710631   -3.12096129    0.38265962     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     17,     0 )       0
+    2 (     24,     0 )       0
+    3 (     10,     0 )       0
+    4 (     14,     0 )       0
+    5 (     14,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      107
+ molecular surface =    107.374 angstrom**2
+ molecular volume  =     66.224 angstrom**3
+ G(cav/disp)       =      1.397 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at      88.7s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at      88.7s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.6643739428  7.31D-07  2.70D-07     88.7
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.6643739428
+ (electrostatic) solvation energy =       595.6643739428 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.664373942828
+      One-electron energy =  -1000.301201383433
+      Two-electron energy =    317.945795819936
+ Nuclear repulsion energy =     80.117641607819
+             COSMO energy =      6.573390012849
+
+        Time for solution =      0.0s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9849
+    2  -25.9990
+    3  -11.2424
+    4  -10.3739
+    5   -7.8368
+    6   -7.8365
+    7   -7.8365
+    8   -1.3898
+    9   -0.9743
+   10   -0.9341
+   11   -0.6527
+   12   -0.6083
+   13   -0.4847
+   14   -0.4846
+   15   -0.4578
+   16   -0.3732
+   17   -0.3729
+   18   -0.3625
+   19    0.1637
+   20    0.3066
+   21    0.3530
+   22    0.3861
+   23    0.7373
+   24    0.8448
+   25    0.8520
+   26    0.9125
+   27    0.9349
+   28    0.9422
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.389832D+00
+              MO Center= -9.1D-02,  2.7D+00,  4.5D-01, r^2= 4.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.803084  2 F  s                 10     -0.250684  2 F  s          
+    11      0.237516  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.742706D-01
+              MO Center=  7.8D-02, -3.1D-01,  5.0D-02, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.410937  1 C  s                 30      0.387714  6 Cl s          
+    34      0.373698  6 Cl s                 26     -0.320551  6 Cl s          
+     2      0.161791  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.341112D-01
+              MO Center=  9.7D-02, -3.8D-01,  6.8D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.426110  1 C  s                 34     -0.423990  6 Cl s          
+    30     -0.397509  6 Cl s                 26      0.337557  6 Cl s          
+     2      0.165531  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.527045D-01
+              MO Center= -1.3D-01,  1.1D+00,  1.4D-02, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.336040  1 C  pz                19      0.243232  3 H  s          
+     9      0.234981  1 C  pz                 3      0.188859  1 C  px         
+    17     -0.154704  2 F  py         
+
+ Vector   12  Occ=2.000000D+00  E=-6.082535D-01
+              MO Center= -2.6D-01,  9.4D-01, -2.9D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.336216  1 C  px                 7      0.264116  1 C  px         
+    21      0.223227  4 H  s                 23     -0.219904  5 H  s          
+     5     -0.200592  1 C  pz                22      0.159758  4 H  s          
+     9     -0.157815  1 C  pz                24     -0.157357  5 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-4.846986D-01
+              MO Center= -1.2D-01,  2.6D+00,  4.2D-01, r^2= 8.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.596071  2 F  px                12      0.505203  2 F  px         
+
+ Vector   14  Occ=2.000000D+00  E=-4.846129D-01
+              MO Center= -8.2D-02,  2.6D+00,  4.1D-01, r^2= 8.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.588895  2 F  pz                14      0.499300  2 F  pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.578240D-01
+              MO Center= -5.2D-02,  1.9D+00,  3.3D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.495464  2 F  py                13      0.412271  2 F  py         
+     8     -0.198924  1 C  py                32      0.162914  6 Cl py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.731686D-01
+              MO Center=  3.2D-01, -1.6D+00,  2.0D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.578715  6 Cl pz                33      0.553622  6 Cl pz         
+    29     -0.264379  6 Cl pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.728954D-01
+              MO Center=  3.2D-01, -1.6D+00,  2.0D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.574729  6 Cl px                31      0.550170  6 Cl px         
+    27     -0.262678  6 Cl px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.624992D-01
+              MO Center=  2.8D-01, -1.1D+00,  2.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.555362  6 Cl py                32      0.520685  6 Cl py         
+    28     -0.249058  6 Cl py                17     -0.209897  2 F  py         
+    13     -0.167054  2 F  py         
+
+ Vector   19  Occ=0.000000D+00  E= 1.636715D-01
+              MO Center= -1.9D-01,  1.3D+00, -6.9D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.650306  1 C  py                 4      0.415682  1 C  py         
+    17      0.344251  2 F  py                15     -0.243402  2 F  s          
+    13      0.226423  2 F  py                 6      0.181547  1 C  s          
+     7     -0.177574  1 C  px                18      0.171546  2 F  pz         
+    36      0.161444  6 Cl py                 9     -0.158810  1 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 3.065779D-01
+              MO Center= -3.3D-01,  6.8D-01, -4.8D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.192824  1 C  s                 22     -1.301840  4 H  s          
+    24     -1.285227  5 H  s                 20     -0.630581  3 H  s          
+     8     -0.423676  1 C  py                 9     -0.312821  1 C  pz         
+     1     -0.153702  1 C  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.530298D-01
+              MO Center= -4.0D-01,  6.8D-01, -5.7D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.509160  4 H  s                 24     -1.513829  5 H  s          
+     7     -1.196166  1 C  px                 9      0.713529  1 C  pz         
+     3     -0.267380  1 C  px                 8     -0.163500  1 C  py         
+     5      0.158819  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 3.861420D-01
+              MO Center=  2.8D-01,  1.0D+00,  6.8D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.416381  3 H  s                  9     -1.370952  1 C  pz         
+     6     -0.908870  1 C  s                  7     -0.775999  1 C  px         
+    24     -0.637404  5 H  s                 22     -0.592259  4 H  s          
+     8     -0.353747  1 C  py                 5     -0.210049  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.373165D-01
+              MO Center=  3.5D-01, -1.7D+00,  2.2D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.753812  6 Cl s                 34     -1.607399  6 Cl s          
+    26     -0.420448  6 Cl s                  6     -0.331431  1 C  s          
+    32     -0.241428  6 Cl py                36      0.235463  6 Cl py         
+     4     -0.188739  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.447610D-01
+              MO Center=  9.7D-02, -8.4D-01,  1.7D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.948422  6 Cl pz                 9      0.900285  1 C  pz         
+    37      0.855290  6 Cl pz                 7      0.360844  1 C  px         
+    20     -0.357348  3 H  s                 19     -0.345974  3 H  s          
+     5     -0.336495  1 C  pz                31     -0.302157  6 Cl px         
+    29      0.277193  6 Cl pz                35      0.273217  6 Cl px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.520297D-01
+              MO Center=  2.5D-01, -1.0D+00,  1.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.001612  6 Cl px                35     -0.910990  6 Cl px         
+     7     -0.680345  1 C  px                33     -0.384207  6 Cl pz         
+    37      0.349715  6 Cl pz                23     -0.295499  5 H  s          
+    27     -0.292099  6 Cl px                 3      0.277731  1 C  px         
+    21      0.248842  4 H  s                  9      0.197108  1 C  pz         
+
+ Vector   26  Occ=0.000000D+00  E= 9.124677D-01
+              MO Center=  2.3D-01, -1.1D+00,  1.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.025219  6 Cl py                36     -0.951383  6 Cl py         
+    33     -0.353805  6 Cl pz                31     -0.347755  6 Cl px         
+    37      0.341365  6 Cl pz                35      0.331458  6 Cl px         
+     6     -0.296082  1 C  s                 28     -0.296657  6 Cl py         
+     9     -0.270868  1 C  pz                19      0.258250  3 H  s          
+
+ Vector   27  Occ=0.000000D+00  E= 9.348988D-01
+              MO Center= -7.5D-02,  7.0D-02, -1.8D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.059506  1 C  pz                 7      0.757690  1 C  px         
+     5     -0.511838  1 C  pz                37     -0.498187  6 Cl pz         
+    36     -0.491315  6 Cl py                33      0.487529  6 Cl pz         
+    32      0.478004  6 Cl py                 3     -0.389498  1 C  px         
+    19     -0.344843  3 H  s                 23      0.326557  5 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.421548D-01
+              MO Center= -4.7D-02,  4.3D-01,  4.7D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.001605  1 C  px                 9     -0.746848  1 C  pz         
+     3     -0.553882  1 C  px                35     -0.510902  6 Cl px         
+    31      0.491285  6 Cl px                21     -0.450780  4 H  s          
+     5      0.405147  1 C  pz                23      0.390654  5 H  s          
+    37      0.376722  6 Cl pz                33     -0.364701  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   0.19072887 y =   0.23230189 z =   0.37833411
+
+ moments of inertia (a.u.)
+ ------------------
+         911.836535386894          95.267239757821          -1.500178402528
+          95.267239757821          35.040625033113         -32.647469421905
+          -1.500178402528         -32.647469421905         913.890212447481
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.33   1.99  0.42  1.47  1.09  1.37
+    2 F    9     9.55   1.98  0.44  2.43  1.56  3.13
+    3 H    1     0.70   0.53  0.17
+    4 H    1     0.74   0.48  0.26
+    5 H    1     0.74   0.48  0.26
+    6 Cl  17    17.94   2.00  1.96  5.91  1.05  2.94  0.99  3.10
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.670017      0.000000      5.882377
+     1   0 1 0      0.934918      0.000000      9.202612
+     1   0 0 1     -1.012410      0.000000     11.975599
+
+     2   2 0 0    -20.053671      0.000000     13.149803
+     2   1 1 0      2.360396      0.000000    -44.840592
+     2   1 0 1     -0.117913      0.000000      3.215503
+     2   0 2 0    -43.565534      0.000000    435.082342
+     2   0 1 1     -1.353019      0.000000     17.418237
+     2   0 0 2    -20.195592      0.000000     15.556848
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.347153   1.841825  -0.256706    0.027006  -0.037560   0.038100
+   2 F      -0.172227   5.182577   0.879875    0.018829   0.036212   0.041867
+   3 H       0.560875   2.026678   1.332474   -0.048137   0.029509  -0.075876
+   4 H       0.679421   1.470573  -1.962578   -0.001826  -0.019914   0.000082
+   5 H      -2.215765   1.067560  -0.278143    0.005651  -0.018729  -0.004332
+   6 Cl      0.617106  -3.120961   0.382660   -0.001523   0.010481   0.000159
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     4
+ neb: final energy  -595.66437394282832     
+ neb: running bead                     5
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.36422069    1.62700678   -0.33667461     2.000
+     2   -0.02258569    5.29133442    1.16636178     1.720
+     3    0.46917565    2.14022703    1.20880668     1.300
+     4    0.64864159    1.37803470   -2.05593006     1.300
+     5   -2.26488579    0.97734195   -0.36939045     1.300
+     6    0.65613158   -2.94569328    0.48440790     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     19,     0 )       0
+    2 (     25,     0 )       0
+    3 (      9,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     27,     0 )       0
+ number of -cosmo- surface points =      109
+ molecular surface =    108.843 angstrom**2
+ molecular volume  =     67.261 angstrom**3
+ G(cav/disp)       =      1.404 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at      88.9s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at      89.0s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.6316651808  9.62D-07  5.73D-07     89.0
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.6316651808
+ (electrostatic) solvation energy =       595.6316651808 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.631665180773
+      One-electron energy =  -1000.350877235804
+      Two-electron energy =    318.108867063967
+ Nuclear repulsion energy =     80.085360342230
+             COSMO energy =      6.524984648834
+
+        Time for solution =      0.0s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0023
+    2  -25.9161
+    3  -11.2522
+    4  -10.3914
+    5   -7.8545
+    6   -7.8537
+    7   -7.8537
+    8   -1.3235
+    9   -0.9951
+   10   -0.9390
+   11   -0.6606
+   12   -0.6214
+   13   -0.4276
+   14   -0.4272
+   15   -0.4202
+   16   -0.3855
+   17   -0.3851
+   18   -0.3576
+   19    0.1204
+   20    0.3020
+   21    0.3480
+   22    0.4084
+   23    0.7364
+   24    0.8286
+   25    0.8381
+   26    0.9223
+   27    0.9340
+   28    0.9355
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.323484D+00
+              MO Center= -1.2D-02,  2.8D+00,  6.1D-01, r^2= 4.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.813803  2 F  s                 10     -0.251532  2 F  s          
+    11      0.233770  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.951338D-01
+              MO Center=  9.5D-02, -4.1D-01,  5.7D-02, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.408019  6 Cl s                  6      0.400921  1 C  s          
+    34      0.379462  6 Cl s                 26     -0.334216  6 Cl s          
+     2      0.157772  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.390100D-01
+              MO Center=  7.2D-02, -2.7D-01,  4.5D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.449584  1 C  s                 34     -0.413269  6 Cl s          
+    30     -0.382893  6 Cl s                 26      0.325224  6 Cl s          
+     2      0.179361  1 C  s                  1     -0.158807  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.606169D-01
+              MO Center= -1.3D-01,  9.9D-01, -2.3D-02, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.349893  1 C  pz                19      0.255171  3 H  s          
+     9      0.249441  1 C  pz                 3      0.193793  1 C  px         
+
+ Vector   12  Occ=2.000000D+00  E=-6.213639D-01
+              MO Center= -2.8D-01,  7.6D-01, -3.7D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.350306  1 C  px                 7      0.257423  1 C  px         
+    21      0.233421  4 H  s                 23     -0.229189  5 H  s          
+     5     -0.209598  1 C  pz                22      0.163539  4 H  s          
+    24     -0.161317  5 H  s                  9     -0.154836  1 C  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-4.276107D-01
+              MO Center=  6.3D-02,  1.4D+00,  4.3D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.352526  2 F  px                12      0.290528  2 F  px         
+    18      0.285733  2 F  pz                32      0.273421  6 Cl py         
+    36      0.247356  6 Cl py                14      0.235891  2 F  pz         
+     8     -0.203881  1 C  py                17      0.168793  2 F  py         
+
+ Vector   14  Occ=2.000000D+00  E=-4.271749D-01
+              MO Center= -9.4D-03,  2.6D+00,  5.9D-01, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.457130  2 F  px                18     -0.414133  2 F  pz         
+    12      0.375770  2 F  px                14     -0.340918  2 F  pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.201819D-01
+              MO Center=  3.1D-02,  2.0D+00,  5.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.402932  2 F  py                13      0.334406  2 F  py         
+    18     -0.299671  2 F  pz                14     -0.247760  2 F  pz         
+    16     -0.234922  2 F  px                32      0.207431  6 Cl py         
+    36      0.208402  6 Cl py                12     -0.194400  2 F  px         
+    20     -0.165765  3 H  s                  6      0.157481  1 C  s          
+
+ Vector   16  Occ=2.000000D+00  E=-3.854881D-01
+              MO Center=  3.4D-01, -1.5D+00,  2.6D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.539749  6 Cl pz                33      0.528019  6 Cl pz         
+    29     -0.250922  6 Cl pz                35      0.181273  6 Cl px         
+    31      0.176887  6 Cl px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.851252D-01
+              MO Center=  3.4D-01, -1.5D+00,  2.5D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.536733  6 Cl px                31      0.525867  6 Cl px         
+    27     -0.249782  6 Cl px                37     -0.186863  6 Cl pz         
+    33     -0.183132  6 Cl pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.576008D-01
+              MO Center=  1.8D-01,  4.4D-01,  4.2D-01, r^2= 5.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.446359  6 Cl py                32      0.403796  6 Cl py         
+    17     -0.392348  2 F  py                13     -0.314577  2 F  py         
+    28     -0.193497  6 Cl py                18     -0.173007  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 1.204062D-01
+              MO Center= -1.6D-01,  9.4D-01, -9.7D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.673962  1 C  py                 4      0.428513  1 C  py         
+    36      0.258557  6 Cl py                17      0.231620  2 F  py         
+    32      0.175830  6 Cl py                 7     -0.166931  1 C  px         
+    13      0.157859  2 F  py                18      0.154229  2 F  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 3.020120D-01
+              MO Center= -4.0D-01,  6.1D-01, -6.0D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.136708  1 C  s                 22     -1.344975  4 H  s          
+    24     -1.338677  5 H  s                  9     -0.442517  1 C  pz         
+    20     -0.411262  3 H  s                  8     -0.315250  1 C  py         
+     7     -0.208137  1 C  px                 1     -0.151902  1 C  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.479511D-01
+              MO Center= -4.3D-01,  6.2D-01, -6.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.538611  4 H  s                 24     -1.538744  5 H  s          
+     7     -1.223414  1 C  px                 9      0.721290  1 C  pz         
+     3     -0.264255  1 C  px                 8     -0.164945  1 C  py         
+     5      0.155550  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 4.084212D-01
+              MO Center=  2.9D-01,  1.1D+00,  7.1D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.567588  3 H  s                  9     -1.368297  1 C  pz         
+     6     -1.118865  1 C  s                  7     -0.749064  1 C  px         
+    24     -0.549157  5 H  s                 22     -0.512150  4 H  s          
+     8     -0.478369  1 C  py                 5     -0.193051  1 C  pz         
+    15     -0.171955  2 F  s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.363679D-01
+              MO Center=  4.0D-01, -1.7D+00,  3.1D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.746200  6 Cl s                 34     -1.611830  6 Cl s          
+    26     -0.415485  6 Cl s                 32     -0.305850  6 Cl py         
+     6     -0.292729  1 C  s                 36      0.282066  6 Cl py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.285683D-01
+              MO Center=  1.2D-01, -7.9D-01,  4.9D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.902732  6 Cl pz                 9      0.859042  1 C  pz         
+    37      0.799141  6 Cl pz                 7      0.363535  1 C  px         
+    19     -0.354369  3 H  s                  5     -0.339917  1 C  pz         
+    31     -0.339508  6 Cl px                20     -0.325681  3 H  s          
+    32     -0.312296  6 Cl py                35      0.300340  6 Cl px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.380783D-01
+              MO Center=  2.5D-01, -8.8D-01,  1.7D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.959281  6 Cl px                35     -0.861494  6 Cl px         
+     7     -0.686930  1 C  px                33     -0.423285  6 Cl pz         
+    37      0.381224  6 Cl pz                 3      0.298131  1 C  px         
+    23     -0.296225  5 H  s                 27     -0.280178  6 Cl px         
+     9      0.267403  1 C  pz                21      0.268597  4 H  s          
+
+ Vector   26  Occ=0.000000D+00  E= 9.223352D-01
+              MO Center=  2.4D-01, -1.1D+00,  1.6D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -1.061192  6 Cl py                32      1.044767  6 Cl py         
+    34     -0.414958  6 Cl s                 30      0.392629  6 Cl s          
+    35      0.374938  6 Cl px                31     -0.368005  6 Cl px         
+    37      0.358836  6 Cl pz                33     -0.352651  6 Cl pz         
+     8     -0.316780  1 C  py                28     -0.297414  6 Cl py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.340480D-01
+              MO Center=  3.1D-02,  1.3D-01, -1.7D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.179293  1 C  px                 3     -0.614726  1 C  px         
+     9      0.601989  1 C  pz                35     -0.565810  6 Cl px         
+    31      0.532098  6 Cl px                23      0.462169  5 H  s          
+    36     -0.419413  6 Cl py                32      0.373857  6 Cl py         
+    19     -0.278890  3 H  s                  5     -0.273738  1 C  pz         
+
+ Vector   28  Occ=0.000000D+00  E= 9.355454D-01
+              MO Center= -1.3D-01,  1.8D-01,  3.9D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.202416  1 C  pz                37     -0.632954  6 Cl pz         
+     5     -0.609759  1 C  pz                33      0.595574  6 Cl pz         
+     7     -0.517184  1 C  px                21      0.482964  4 H  s          
+    35      0.325382  6 Cl px                31     -0.296725  6 Cl px         
+     3      0.280124  1 C  px                19     -0.206683  3 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.24624154 y =   0.31271225 z =   0.49038572
+
+ moments of inertia (a.u.)
+ ------------------
+         892.552528889463          82.598541577387          -3.825242838786
+          82.598541577387          42.978861987448         -49.588312571495
+          -3.825242838786         -49.588312571495         886.150553041866
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.35   1.99  0.44  1.45  1.11  1.36
+    2 F    9     9.68   1.98  0.43  2.45  1.57  3.25
+    3 H    1     0.67   0.51  0.16
+    4 H    1     0.72   0.48  0.24
+    5 H    1     0.72   0.48  0.24
+    6 Cl  17    17.86   2.00  1.96  5.91  1.06  2.94  0.98  3.02
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.794324      0.000000      7.618573
+     1   0 1 0     -0.216843      0.000000     11.802868
+     1   0 0 1     -1.492285      0.000000     15.495629
+
+     2   2 0 0    -19.784485      0.000000     13.889748
+     2   1 1 0      1.720437      0.000000    -37.803649
+     2   1 0 1     -0.253714      0.000000      5.972064
+     2   0 2 0    -46.253471      0.000000    422.812486
+     2   0 1 1     -3.184943      0.000000     27.393227
+     2   0 0 2    -20.570361      0.000000     22.737275
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.364221   1.627007  -0.336675    0.027855   0.021381   0.054743
+   2 F      -0.022586   5.291334   1.166362    0.011819   0.014208   0.023561
+   3 H       0.469176   2.140227   1.208807   -0.046026  -0.007397  -0.081633
+   4 H       0.648642   1.378035  -2.055930   -0.002600  -0.016880   0.004730
+   5 H      -2.264886   0.977342  -0.369390    0.009397  -0.015418  -0.002217
+   6 Cl      0.656132  -2.945693   0.484408   -0.000444   0.004107   0.000816
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     5
+ neb: final energy  -595.63166518077333     
+ neb: running bead                     6
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.37847929    1.42560519   -0.40661115     2.000
+     2    0.13138766    5.38535157    1.45587805     1.720
+     3    0.36916527    2.25193251    1.06988233     1.300
+     4    0.61441117    1.28090752   -2.14566668     1.300
+     5   -2.30870155    0.88379963   -0.46288954     1.300
+     6    0.69447341   -2.75934465    0.58698830     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     19,     0 )       0
+    2 (     25,     0 )       0
+    3 (      8,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     27,     0 )       0
+ number of -cosmo- surface points =      108
+ molecular surface =    107.971 angstrom**2
+ molecular volume  =     66.906 angstrom**3
+ G(cav/disp)       =      1.400 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at      89.2s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at      89.2s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.6262374201  8.24D-07  3.88D-07     89.2
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.6262374201
+ (electrostatic) solvation energy =       595.6262374201 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.626237420102
+      One-electron energy =  -1001.202086103626
+      Two-electron energy =    318.576446139303
+ Nuclear repulsion energy =     80.512351717340
+             COSMO energy =      6.487050826882
+
+        Time for solution =      0.0s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0282
+    2  -25.8504
+    3  -11.2471
+    4  -10.4176
+    5   -7.8809
+    6   -7.8794
+    7   -7.8794
+    8   -1.2736
+    9   -1.0193
+   10   -0.9392
+   11   -0.6542
+   12   -0.6238
+   13   -0.4264
+   14   -0.4040
+   15   -0.4029
+   16   -0.3790
+   17   -0.3742
+   18   -0.3453
+   19    0.1093
+   20    0.3008
+   21    0.3458
+   22    0.4460
+   23    0.7329
+   24    0.8150
+   25    0.8254
+   26    0.9095
+   27    0.9340
+   28    0.9386
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.273582D+00
+              MO Center=  6.9D-02,  2.8D+00,  7.6D-01, r^2= 4.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.820296  2 F  s                 10     -0.251927  2 F  s          
+    11      0.230336  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.019257D+00
+              MO Center=  1.6D-01, -6.5D-01,  1.1D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.455132  6 Cl s                 34      0.409468  6 Cl s          
+    26     -0.369642  6 Cl s                  6      0.362236  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.391833D-01
+              MO Center=  1.7D-03, -1.5D-02, -2.4D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.508301  1 C  s                 34     -0.371348  6 Cl s          
+    30     -0.338160  6 Cl s                 26      0.286431  6 Cl s          
+     2      0.194566  1 C  s                  1     -0.175148  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.541582D-01
+              MO Center= -1.4D-01,  9.0D-01, -5.4D-02, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.343469  1 C  pz                 9      0.257850  1 C  pz         
+    19      0.255181  3 H  s                  3      0.187123  1 C  px         
+     4      0.157321  1 C  py         
+
+ Vector   12  Occ=2.000000D+00  E=-6.237658D-01
+              MO Center= -2.9D-01,  6.6D-01, -4.2D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.348861  1 C  px                 7      0.256190  1 C  px         
+    21      0.234223  4 H  s                 23     -0.228183  5 H  s          
+     5     -0.210511  1 C  pz                22      0.163333  4 H  s          
+    24     -0.161007  5 H  s                  9     -0.156164  1 C  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-4.264385D-01
+              MO Center=  2.4D-01, -5.7D-01,  2.8D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.463219  6 Cl py                36      0.437666  6 Cl py         
+    28     -0.220472  6 Cl py                 8     -0.176370  1 C  py         
+    17      0.166995  2 F  py         
+
+ Vector   14  Occ=2.000000D+00  E=-4.040131D-01
+              MO Center=  3.6D-01, -1.4D+00,  3.2D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.504585  6 Cl pz                37      0.497348  6 Cl pz         
+    31      0.241313  6 Cl px                29     -0.237988  6 Cl pz         
+    35      0.237866  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-4.028538D-01
+              MO Center=  3.6D-01, -1.4D+00,  3.0D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.507230  6 Cl px                35      0.499652  6 Cl px         
+    33     -0.254894  6 Cl pz                37     -0.251206  6 Cl pz         
+    27     -0.239051  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.789965D-01
+              MO Center=  6.9D-02,  2.8D+00,  7.6D-01, r^2= 5.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.554010  2 F  px                12      0.444479  2 F  px         
+    18     -0.307688  2 F  pz                14     -0.247063  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.742371D-01
+              MO Center=  7.5D-02,  2.7D+00,  7.5D-01, r^2= 8.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.482649  2 F  pz                14      0.385817  2 F  pz         
+    16      0.301308  2 F  px                20      0.251253  3 H  s          
+    17     -0.244805  2 F  py                12      0.242245  2 F  px         
+    13     -0.206025  2 F  py                 6     -0.198415  1 C  s          
+
+ Vector   18  Occ=2.000000D+00  E=-3.453027D-01
+              MO Center=  1.1D-01,  2.0D+00,  6.6D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.515750  2 F  py                13      0.414838  2 F  py         
+    36     -0.264832  6 Cl py                18      0.233072  2 F  pz         
+    32     -0.228059  6 Cl py                 6      0.197583  1 C  s          
+    14      0.184080  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 1.093096D-01
+              MO Center= -1.2D-01,  5.3D-01, -1.2D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.724406  1 C  py                 4      0.409275  1 C  py         
+    36      0.379981  6 Cl py                32      0.225844  6 Cl py         
+     7     -0.184392  1 C  px                 9     -0.153057  1 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 3.008274D-01
+              MO Center= -4.4D-01,  5.6D-01, -6.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.092968  1 C  s                 24     -1.371928  5 H  s          
+    22     -1.362519  4 H  s                  9     -0.538873  1 C  pz         
+     7     -0.283563  1 C  px                20     -0.277021  3 H  s          
+     8     -0.222758  1 C  py         
+
+ Vector   21  Occ=0.000000D+00  E= 3.457551D-01
+              MO Center= -4.4D-01,  5.7D-01, -6.9D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.552458  4 H  s                 24     -1.543457  5 H  s          
+     7     -1.242698  1 C  px                 9      0.725271  1 C  pz         
+     3     -0.259121  1 C  px                 8     -0.165736  1 C  py         
+     5      0.151352  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 4.459718D-01
+              MO Center=  2.5D-01,  1.2D+00,  6.6D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.641516  3 H  s                  9     -1.325136  1 C  pz         
+     6     -1.257572  1 C  s                  7     -0.687050  1 C  px         
+     8     -0.683083  1 C  py                24     -0.474713  5 H  s          
+    22     -0.447606  4 H  s                 15     -0.291402  2 F  s          
+    17      0.258664  2 F  py                 5     -0.183555  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.329455D-01
+              MO Center=  4.5D-01, -1.7D+00,  3.9D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.730236  6 Cl s                 34     -1.621762  6 Cl s          
+    26     -0.406124  6 Cl s                 32     -0.367651  6 Cl py         
+    36      0.313959  6 Cl py                 6     -0.258795  1 C  s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.149821D-01
+              MO Center=  1.8D-01, -8.4D-01,  1.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.897855  6 Cl pz                37     -0.785231  6 Cl pz         
+     9     -0.704635  1 C  pz                32      0.395425  6 Cl py         
+    36     -0.366493  6 Cl py                31      0.351600  6 Cl px         
+    19      0.341359  3 H  s                  8     -0.336105  1 C  py         
+     5      0.304947  1 C  pz                35     -0.304227  6 Cl px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.253935D-01
+              MO Center=  2.7D-01, -9.2D-01,  2.2D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.969573  6 Cl px                35     -0.868076  6 Cl px         
+     7     -0.595799  1 C  px                33     -0.452234  6 Cl pz         
+    37      0.407359  6 Cl pz                27     -0.282699  6 Cl px         
+     3      0.275389  1 C  px                23     -0.272525  5 H  s          
+     9      0.260418  1 C  pz                21      0.255217  4 H  s          
+
+ Vector   26  Occ=0.000000D+00  E= 9.094970D-01
+              MO Center=  1.6D-01, -7.7D-01,  9.7D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.156504  6 Cl py                32     -0.989389  6 Cl py         
+    34      0.721794  6 Cl s                  8      0.613844  1 C  py         
+    30     -0.595847  6 Cl s                 35     -0.376142  6 Cl px         
+    37     -0.377401  6 Cl pz                33      0.338079  6 Cl pz         
+    31      0.332935  6 Cl px                28      0.276517  6 Cl py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.340074D-01
+              MO Center=  1.3D-02,  2.9D-01,  1.7D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.217702  1 C  px                 3     -0.629402  1 C  px         
+    35     -0.629496  6 Cl px                 9     -0.544236  1 C  pz         
+    31      0.545388  6 Cl px                23      0.446876  5 H  s          
+    21     -0.392810  4 H  s                 37      0.298158  6 Cl pz         
+     5      0.287229  1 C  pz                33     -0.259644  6 Cl pz         
+
+ Vector   28  Occ=0.000000D+00  E= 9.386337D-01
+              MO Center= -1.1D-01,  4.5D-02, -1.6D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.291270  1 C  pz                37     -0.658810  6 Cl pz         
+     5     -0.639291  1 C  pz                33      0.581555  6 Cl pz         
+     7      0.563516  1 C  px                19     -0.405442  3 H  s          
+     8      0.356867  1 C  py                 3     -0.292693  1 C  px         
+    20     -0.280324  3 H  s                 36     -0.277899  6 Cl py         
+
+
+ center of mass
+ --------------
+ x =   0.30299502 y =   0.39687097 z =   0.60523515
+
+ moments of inertia (a.u.)
+ ------------------
+         873.356243686596          68.764102653760          -7.230508367128
+          68.764102653760          53.506853696538         -68.034543548765
+          -7.230508367128         -68.034543548765         856.785428961853
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.41   1.99  0.44  1.46  1.15  1.37
+    2 F    9     9.79   1.98  0.42  2.47  1.58  3.34
+    3 H    1     0.66   0.49  0.16
+    4 H    1     0.71   0.48  0.23
+    5 H    1     0.71   0.48  0.23
+    6 Cl  17    17.72   2.00  1.96  5.91  1.07  2.94  0.96  2.89
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.883203      0.000000      9.392536
+     1   0 1 0     -1.497580      0.000000     14.529576
+     1   0 0 1     -1.934602      0.000000     19.103363
+
+     2   2 0 0    -19.609022      0.000000     15.057717
+     2   1 1 0      0.706170      0.000000    -29.868299
+     2   1 0 1     -0.472651      0.000000      9.720251
+     2   0 2 0    -48.133108      0.000000    410.142940
+     2   0 1 1     -5.445825      0.000000     38.802584
+     2   0 0 2    -21.280901      0.000000     31.888464
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.378479   1.425605  -0.406611    0.021524   0.069837   0.054835
+   2 F       0.131388   5.385352   1.455878    0.003454   0.002922   0.006317
+   3 H       0.369165   2.251933   1.069882   -0.034445  -0.042081  -0.070313
+   4 H       0.614411   1.280908  -2.145667   -0.001799  -0.011855   0.006512
+   5 H      -2.308702   0.883800  -0.462890    0.009599  -0.010965   0.000378
+   6 Cl      0.694473  -2.759345   0.586988    0.001667  -0.007857   0.002271
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     6
+ neb: final energy  -595.62623742010157     
+ neb: running bead                     7
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.41265354    1.27251843   -0.49709708     2.000
+     2    0.29301252    5.46901948    1.75437000     1.720
+     3    0.26411987    2.34083217    0.91845444     1.300
+     4    0.58126495    1.17410102   -2.23795020     1.300
+     5   -2.35328358    0.78290723   -0.56285854     1.300
+     6    0.74979654   -2.57112658    0.72266252     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     19,     0 )       0
+    2 (     27,     0 )       0
+    3 (      8,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     27,     0 )       0
+ number of -cosmo- surface points =      110
+ molecular surface =    104.635 angstrom**2
+ molecular volume  =     64.795 angstrom**3
+ G(cav/disp)       =      1.383 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at      89.4s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at      89.4s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.6348437350  6.96D-07  2.39D-07     89.5
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.6348437350
+ (electrostatic) solvation energy =       595.6348437350 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.634843735036
+      One-electron energy =  -1001.754921274089
+      Two-electron energy =    318.828439719182
+ Nuclear repulsion energy =     80.827572716450
+             COSMO energy =      6.464065103420
+
+        Time for solution =      0.0s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0484
+    2  -25.8221
+    3  -11.2362
+    4  -10.4384
+    5   -7.9018
+    6   -7.8998
+    7   -7.8997
+    8   -1.2499
+    9   -1.0394
+   10   -0.9333
+   11   -0.6376
+   12   -0.6193
+   13   -0.4398
+   14   -0.4177
+   15   -0.4168
+   16   -0.3574
+   17   -0.3551
+   18   -0.3362
+   19    0.1157
+   20    0.3044
+   21    0.3473
+   22    0.4774
+   23    0.7298
+   24    0.8097
+   25    0.8182
+   26    0.8896
+   27    0.9373
+   28    0.9428
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.249925D+00
+              MO Center=  1.5D-01,  2.9D+00,  9.2D-01, r^2= 3.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.823406  2 F  s                 10     -0.252405  2 F  s          
+    11      0.229463  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.039389D+00
+              MO Center=  2.1D-01, -7.4D-01,  1.8D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.483499  6 Cl s                 34      0.423836  6 Cl s          
+    26     -0.390334  6 Cl s                  6      0.335228  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.333232D-01
+              MO Center= -5.6D-02,  1.2D-01, -8.9D-02, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.550237  1 C  s                 34     -0.343039  6 Cl s          
+    30     -0.307724  6 Cl s                 26      0.259209  6 Cl s          
+     2      0.196750  1 C  s                  1     -0.183538  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.376105D-01
+              MO Center= -1.6D-01,  8.3D-01, -8.7D-02, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.322577  1 C  pz                 9      0.257011  1 C  pz         
+    19      0.251784  3 H  s                  4      0.190392  1 C  py         
+     3      0.181785  1 C  px         
+
+ Vector   12  Occ=2.000000D+00  E=-6.193438D-01
+              MO Center= -2.9D-01,  5.7D-01, -4.6D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.340533  1 C  px                 7      0.251432  1 C  px         
+    21      0.235436  4 H  s                 23     -0.221865  5 H  s          
+     5     -0.215313  1 C  pz                 9     -0.167560  1 C  pz         
+    22      0.161113  4 H  s                 24     -0.161345  5 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-4.397852D-01
+              MO Center=  2.7D-01, -8.2D-01,  2.8D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.476482  6 Cl py                36      0.435694  6 Cl py         
+    28     -0.226343  6 Cl py                 8     -0.175838  1 C  py         
+
+ Vector   14  Occ=2.000000D+00  E=-4.176854D-01
+              MO Center=  3.9D-01, -1.3D+00,  3.8D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.497208  6 Cl pz                37      0.476143  6 Cl pz         
+    31      0.245440  6 Cl px                35      0.235187  6 Cl px         
+    29     -0.233044  6 Cl pz                32      0.161236  6 Cl py         
+    36      0.152734  6 Cl py         
+
+ Vector   15  Occ=2.000000D+00  E=-4.167960D-01
+              MO Center=  3.8D-01, -1.3D+00,  3.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.509650  6 Cl px                35      0.487795  6 Cl px         
+    33     -0.269154  6 Cl pz                37     -0.258644  6 Cl pz         
+    27     -0.238699  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.574142D-01
+              MO Center=  1.5D-01,  2.9D+00,  9.3D-01, r^2= 4.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.569823  2 F  px                12      0.452740  2 F  px         
+    18     -0.289854  2 F  pz                14     -0.230616  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.551321D-01
+              MO Center=  1.6D-01,  2.8D+00,  9.2D-01, r^2= 6.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.526559  2 F  pz                14      0.415680  2 F  pz         
+    16      0.293172  2 F  px                12      0.232412  2 F  px         
+    17     -0.205268  2 F  py                13     -0.171063  2 F  py         
+    20      0.168448  3 H  s          
+
+ Vector   18  Occ=2.000000D+00  E=-3.362245D-01
+              MO Center=  1.5D-01,  2.5D+00,  8.4D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.550198  2 F  py                13      0.447097  2 F  py         
+     6      0.284134  1 C  s                 20     -0.261731  3 H  s          
+    18      0.210706  2 F  pz                 9      0.179683  1 C  pz         
+    14      0.169672  2 F  pz                36     -0.153125  6 Cl py         
+
+ Vector   19  Occ=0.000000D+00  E= 1.156946D-01
+              MO Center= -8.7D-02,  2.7D-01, -1.2D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.755079  1 C  py                36      0.472955  6 Cl py         
+     4      0.373430  1 C  py                 6     -0.265827  1 C  s          
+    32      0.251741  6 Cl py                34      0.222581  6 Cl s          
+     7     -0.213425  1 C  px                 9     -0.209999  1 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 3.044265D-01
+              MO Center= -4.9D-01,  5.0D-01, -7.2D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.072475  1 C  s                 24     -1.398592  5 H  s          
+    22     -1.354438  4 H  s                  9     -0.580246  1 C  pz         
+     7     -0.324617  1 C  px                20     -0.221914  3 H  s          
+     8     -0.176937  1 C  py         
+
+ Vector   21  Occ=0.000000D+00  E= 3.472872D-01
+              MO Center= -4.4D-01,  5.2D-01, -7.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.576356  4 H  s                 24     -1.541215  5 H  s          
+     7     -1.263723  1 C  px                 9      0.736628  1 C  pz         
+     3     -0.252993  1 C  px                 8     -0.162315  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 4.773774D-01
+              MO Center=  1.8D-01,  1.2D+00,  5.5D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.557286  3 H  s                  6     -1.235357  1 C  s          
+     9     -1.227762  1 C  pz                 8     -0.830702  1 C  py         
+     7     -0.603912  1 C  px                24     -0.422122  5 H  s          
+    22     -0.396322  4 H  s                 15     -0.329855  2 F  s          
+    17      0.312820  2 F  py                 5     -0.183065  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.297536D-01
+              MO Center=  5.0D-01, -1.7D+00,  4.8D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.714365  6 Cl s                 34     -1.634371  6 Cl s          
+    32     -0.405688  6 Cl py                26     -0.397209  6 Cl s          
+    36      0.323035  6 Cl py                 6     -0.241549  1 C  s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.096732D-01
+              MO Center=  2.3D-01, -8.8D-01,  2.4D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.927399  6 Cl pz                37     -0.811868  6 Cl pz         
+     9     -0.558459  1 C  pz                32      0.464290  6 Cl py         
+    36     -0.440964  6 Cl py                 8     -0.343160  1 C  py         
+    19      0.313309  3 H  s                 31      0.296030  6 Cl px         
+    29     -0.270693  6 Cl pz                 5      0.268684  1 C  pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.182008D-01
+              MO Center=  3.1D-01, -9.7D-01,  2.8D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.011737  6 Cl px                35     -0.909956  6 Cl px         
+     7     -0.490729  1 C  px                33     -0.425880  6 Cl pz         
+    37      0.389458  6 Cl pz                27     -0.294055  6 Cl px         
+    23     -0.248591  5 H  s                  3      0.236341  1 C  px         
+    21      0.220245  4 H  s                 32      0.211988  6 Cl py         
+
+ Vector   26  Occ=0.000000D+00  E= 8.895711D-01
+              MO Center=  1.2D-01, -5.8D-01,  9.4D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.154822  6 Cl py                34      0.912505  6 Cl s          
+    32     -0.883635  6 Cl py                 8      0.796896  1 C  py         
+    30     -0.687561  6 Cl s                 37     -0.495082  6 Cl pz         
+    35     -0.435755  6 Cl px                33      0.403526  6 Cl pz         
+    31      0.353382  6 Cl px                 4     -0.349405  1 C  py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.372594D-01
+              MO Center= -1.0D-01,  3.1D-01,  2.8D-02, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.040161  1 C  px                 9     -0.950798  1 C  pz         
+     3     -0.524271  1 C  px                35     -0.506962  6 Cl px         
+     5      0.489776  1 C  pz                21     -0.480116  4 H  s          
+    37      0.460878  6 Cl pz                31      0.400358  6 Cl px         
+    23      0.373529  5 H  s                 33     -0.375059  6 Cl pz         
+
+ Vector   28  Occ=0.000000D+00  E= 9.428440D-01
+              MO Center= -5.1D-02,  1.2D-01, -2.5D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.041141  1 C  pz                 7      0.914991  1 C  px         
+     8      0.550061  1 C  py                 5     -0.527353  1 C  pz         
+    37     -0.495736  6 Cl pz                 3     -0.471196  1 C  px         
+    19     -0.407612  3 H  s                 33      0.404321  6 Cl pz         
+    35     -0.405188  6 Cl px                23      0.354491  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.36692977 y =   0.48694911 z =   0.73544164
+
+ moments of inertia (a.u.)
+ ------------------
+         858.618477518041          56.143166610727         -12.826453024706
+          56.143166610727          68.639919702100         -84.086122244010
+         -12.826453024706         -84.086122244010         830.052949128839
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.50   1.99  0.42  1.48  1.19  1.42
+    2 F    9     9.83   1.98  0.42  2.47  1.58  3.38
+    3 H    1     0.66   0.47  0.19
+    4 H    1     0.71   0.48  0.23
+    5 H    1     0.72   0.48  0.24
+    6 Cl  17    17.59   2.00  1.96  5.91  1.08  2.95  0.94  2.76
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.968507      0.000000     11.399834
+     1   0 1 0     -2.389101      0.000000     17.444974
+     1   0 0 1     -2.306013      0.000000     23.209656
+
+     2   2 0 0    -19.609789      0.000000     17.297289
+     2   1 1 0     -0.307486      0.000000    -22.042884
+     2   1 0 1     -0.817423      0.000000     15.334998
+     2   0 2 0    -48.789701      0.000000    398.760100
+     2   0 1 1     -7.409273      0.000000     50.051499
+     2   0 0 2    -22.208979      0.000000     44.229848
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.412654   1.272518  -0.497097    0.124781   0.053567   0.010848
+   2 F       0.293013   5.469019   1.754370   -0.000460   0.003867   0.000704
+   3 H       0.264120   2.340832   0.918454   -0.019972  -0.050273  -0.046919
+   4 H       0.581265   1.174101  -2.237950   -0.036905  -0.000008   0.017159
+   5 H      -2.353284   0.782907  -0.562859    0.010697  -0.006510   0.002638
+   6 Cl      0.749797  -2.571127   0.722663   -0.078141  -0.000643   0.015571
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     7
+ neb: final energy  -595.63484373503593     
+ neb: running bead                     8
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.42219855    1.11297763   -0.55639319     2.000
+     2    0.46031240    5.55551199    2.06080205     1.720
+     3    0.15958787    2.41291886    0.76293058     1.300
+     4    0.52842145    1.08101893   -2.33139068     1.300
+     5   -2.39149007    0.68028248   -0.66568641     1.300
+     6    0.78762348   -2.37445816    0.82731878     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     29,     0 )       0
+    3 (      7,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     25,     0 )       0
+ number of -cosmo- surface points =      108
+ molecular surface =    103.804 angstrom**2
+ molecular volume  =     64.098 angstrom**3
+ G(cav/disp)       =      1.379 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at      89.7s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at      89.7s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.6454659110  4.32D-07  1.87D-07     89.7
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.6454659110
+ (electrostatic) solvation energy =       595.6454659110 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.645465911023
+      One-electron energy =  -1002.906019714025
+      Two-electron energy =    319.323850540272
+ Nuclear repulsion energy =     81.477420631538
+             COSMO energy =      6.459282631192
+
+        Time for solution =      0.0s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0660
+    2  -25.8125
+    3  -11.2271
+    4  -10.4570
+    5   -7.9206
+    6   -7.9179
+    7   -7.9179
+    8   -1.2394
+    9   -1.0629
+   10   -0.9252
+   11   -0.6233
+   12   -0.6110
+   13   -0.4625
+   14   -0.4292
+   15   -0.4273
+   16   -0.3491
+   17   -0.3484
+   18   -0.3318
+   19    0.1363
+   20    0.3052
+   21    0.3446
+   22    0.4854
+   23    0.7288
+   24    0.8067
+   25    0.8124
+   26    0.8735
+   27    0.9418
+   28    0.9500
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.239439D+00
+              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 3.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.825714  2 F  s                 10     -0.252876  2 F  s          
+    11      0.229630  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.062946D+00
+              MO Center=  2.3D-01, -7.4D-01,  2.2D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.497259  6 Cl s                 34      0.418270  6 Cl s          
+    26     -0.398299  6 Cl s                  6      0.326679  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.251688D-01
+              MO Center= -7.9D-02,  1.5D-01, -1.3D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.572520  1 C  s                 34     -0.335564  6 Cl s          
+    30     -0.296791  6 Cl s                 26      0.247721  6 Cl s          
+     2      0.190589  1 C  s                  1     -0.185291  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.232949D-01
+              MO Center= -1.5D-01,  7.4D-01, -1.3D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.310713  1 C  pz                 9      0.256618  1 C  pz         
+    19      0.247438  3 H  s                  4      0.212263  1 C  py         
+     8      0.174775  1 C  py                 3      0.153686  1 C  px         
+
+ Vector   12  Occ=2.000000D+00  E=-6.109711D-01
+              MO Center= -3.1D-01,  4.7D-01, -4.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.337545  1 C  px                 7      0.263419  1 C  px         
+    21      0.224810  4 H  s                 23     -0.221129  5 H  s          
+     5     -0.198408  1 C  pz                22      0.162060  4 H  s          
+    24     -0.162052  5 H  s                  9     -0.155985  1 C  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-4.625395D-01
+              MO Center=  2.6D-01, -7.7D-01,  2.7D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.457971  6 Cl py                36      0.388950  6 Cl py         
+    28     -0.216765  6 Cl py                 8     -0.190825  1 C  py         
+     4     -0.169760  1 C  py         
+
+ Vector   14  Occ=2.000000D+00  E=-4.291515D-01
+              MO Center=  4.0D-01, -1.2D+00,  4.3D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.472379  6 Cl pz                37      0.439668  6 Cl pz         
+    31      0.256530  6 Cl px                35      0.239207  6 Cl px         
+    32      0.224588  6 Cl py                29     -0.219999  6 Cl pz         
+    36      0.209485  6 Cl py         
+
+ Vector   15  Occ=2.000000D+00  E=-4.273460D-01
+              MO Center=  3.9D-01, -1.2D+00,  4.0D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.500302  6 Cl px                35      0.466853  6 Cl px         
+    33     -0.296718  6 Cl pz                37     -0.276135  6 Cl pz         
+    27     -0.232834  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.490749D-01
+              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.587457  2 F  px                12      0.465788  2 F  px         
+    18     -0.260419  2 F  pz                14     -0.206741  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.483570D-01
+              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.536194  2 F  pz                14      0.423836  2 F  pz         
+    16      0.258647  2 F  px                17     -0.244423  2 F  py         
+    12      0.204688  2 F  px                13     -0.197011  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.318312D-01
+              MO Center=  2.2D-01,  2.7D+00,  1.0D+00, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.543393  2 F  py                13      0.443319  2 F  py         
+    20     -0.329189  3 H  s                  6      0.311903  1 C  s          
+    18      0.228293  2 F  pz                14      0.186689  2 F  pz         
+     9      0.181726  1 C  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 1.363353D-01
+              MO Center= -3.2D-02,  3.9D-02, -7.7D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.771704  1 C  py                36      0.576565  6 Cl py         
+     6     -0.504067  1 C  s                  4      0.335492  1 C  py         
+    34      0.334394  6 Cl s                  9     -0.273630  1 C  pz         
+    32      0.268902  6 Cl py                 7     -0.258254  1 C  px         
+    37     -0.224675  6 Cl pz                35     -0.195578  6 Cl px         
+
+ Vector   20  Occ=0.000000D+00  E= 3.051945D-01
+              MO Center= -5.3D-01,  4.5D-01, -7.6D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.030169  1 C  s                 24     -1.416965  5 H  s          
+    22     -1.338017  4 H  s                  9     -0.634014  1 C  pz         
+     7     -0.392001  1 C  px                20     -0.187111  3 H  s          
+    30      0.159419  6 Cl s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.445736D-01
+              MO Center= -4.4D-01,  4.7D-01, -8.0D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.577399  4 H  s                 24     -1.490587  5 H  s          
+     7     -1.246429  1 C  px                 9      0.742559  1 C  pz         
+     3     -0.246633  1 C  px                 8     -0.169151  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 4.854069D-01
+              MO Center=  1.1D-01,  1.2D+00,  4.3D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.392196  3 H  s                  6     -1.157426  1 C  s          
+     9     -1.089331  1 C  pz                 8     -0.916862  1 C  py         
+     7     -0.501210  1 C  px                24     -0.367111  5 H  s          
+    22     -0.359541  4 H  s                 15     -0.298054  2 F  s          
+    17      0.298201  2 F  py                 5     -0.181894  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.288436D-01
+              MO Center=  5.3D-01, -1.6D+00,  5.7D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.696180  6 Cl s                 34     -1.658226  6 Cl s          
+    32     -0.435788  6 Cl py                26     -0.386605  6 Cl s          
+    36      0.313908  6 Cl py                 6     -0.205433  1 C  s          
+     8     -0.191030  1 C  py                33      0.183800  6 Cl pz         
+    31      0.156612  6 Cl px         
+
+ Vector   24  Occ=0.000000D+00  E= 8.067431D-01
+              MO Center=  3.0D-01, -9.2D-01,  3.3D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.901191  6 Cl pz                37     -0.791431  6 Cl pz         
+    32      0.573811  6 Cl py                36     -0.559553  6 Cl py         
+     9     -0.373098  1 C  pz                31      0.336308  6 Cl px         
+     8     -0.329207  1 C  py                35     -0.286863  6 Cl px         
+    19      0.284402  3 H  s                 29     -0.261843  6 Cl pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.123511D-01
+              MO Center=  3.4D-01, -9.7D-01,  3.4D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.015890  6 Cl px                35     -0.922471  6 Cl px         
+    33     -0.487439  6 Cl pz                37      0.447063  6 Cl pz         
+     7     -0.368324  1 C  px                27     -0.294110  6 Cl px         
+    23     -0.222234  5 H  s                 21      0.213860  4 H  s          
+     3      0.205934  1 C  px                 9      0.182632  1 C  pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.734697D-01
+              MO Center=  1.5D-01, -5.8D-01,  1.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.185200  6 Cl py                34      1.137450  6 Cl s          
+     8      0.933603  1 C  py                32     -0.811309  6 Cl py         
+    30     -0.788598  6 Cl s                 37     -0.631362  6 Cl pz         
+    35     -0.522866  6 Cl px                33      0.470472  6 Cl pz         
+    31      0.383660  6 Cl px                 4     -0.364527  1 C  py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.418082D-01
+              MO Center= -6.1D-02,  3.4D-01, -3.9D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.235921  1 C  px                 9     -0.716511  1 C  pz         
+     3     -0.637135  1 C  px                35     -0.568222  6 Cl px         
+    23      0.455883  5 H  s                 21     -0.453579  4 H  s          
+    31      0.406720  6 Cl px                 5      0.366112  1 C  pz         
+    37      0.345488  6 Cl pz                33     -0.251307  6 Cl pz         
+
+ Vector   28  Occ=0.000000D+00  E= 9.499540D-01
+              MO Center= -1.4D-01,  1.2D-01, -2.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.244713  1 C  pz                 8      0.651074  1 C  py         
+     7      0.647238  1 C  px                 5     -0.621959  1 C  pz         
+    37     -0.514865  6 Cl pz                19     -0.448737  3 H  s          
+    36     -0.432977  6 Cl py                33      0.370177  6 Cl pz         
+     3     -0.332499  1 C  px                32      0.314115  6 Cl py         
+
+
+ center of mass
+ --------------
+ x =   0.42765594 y =   0.58089522 z =   0.85741933
+
+ moments of inertia (a.u.)
+ ------------------
+         846.738997789052          40.267454544528         -18.815275178214
+          40.267454544528          85.436174290209        -105.880683820909
+         -18.815275178214        -105.880683820909         803.924560195000
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.61   1.99  0.39  1.50  1.22  1.51
+    2 F    9     9.84   1.98  0.42  2.47  1.58  3.39
+    3 H    1     0.67   0.46  0.21
+    4 H    1     0.72   0.48  0.24
+    5 H    1     0.72   0.48  0.24
+    6 Cl  17    17.44   2.00  1.96  5.91  1.10  2.96  0.91  2.61
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -1.039891      0.000000     13.295739
+     1   0 1 0     -3.131782      0.000000     20.485905
+     1   0 0 1     -2.556474      0.000000     27.039132
+
+     2   2 0 0    -19.668446      0.000000     19.546382
+     2   1 1 0     -1.397554      0.000000    -12.267572
+     2   1 0 1     -1.175363      0.000000     21.506212
+     2   0 2 0    -49.001257      0.000000    388.506176
+     2   0 1 1     -9.276903      0.000000     64.796158
+     2   0 0 2    -23.271645      0.000000     58.175929
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.422199   1.112978  -0.556393    0.007369   0.060302   0.020372
+   2 F       0.460312   5.555512   2.060802   -0.002968   0.005250  -0.001014
+   3 H       0.159588   2.412919   0.762931   -0.009956  -0.042804  -0.029366
+   4 H       0.528421   1.081019  -2.331391   -0.000984  -0.003906   0.005265
+   5 H      -2.391490   0.680282  -0.665686    0.003957  -0.004823   0.001660
+   6 Cl      0.787623  -2.374458   0.827319    0.002582  -0.014018   0.003082
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     8
+ neb: final energy  -595.64546591102294     
+ neb: running bead                     9
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.45763921    0.99912533   -0.63617208     2.000
+     2    0.62133042    5.64223013    2.36509177     1.720
+     3    0.06053610    2.47176618    0.61073042     1.300
+     4    0.49330471    0.95920423   -2.42339736     1.300
+     5   -2.43304675    0.57671455   -0.76824633     1.300
+     6    0.83777127   -2.18078883    0.94957461     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     20,     0 )       0
+    2 (     29,     0 )       0
+    3 (      7,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      111
+ molecular surface =    105.282 angstrom**2
+ molecular volume  =     64.800 angstrom**3
+ G(cav/disp)       =      1.386 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at      89.9s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at      89.9s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.6511571695  4.67D-07  3.74D-07     89.9
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.6511571695
+ (electrostatic) solvation energy =       595.6511571695 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.651157169530
+      One-electron energy =  -1003.311146764099
+      Two-electron energy =    319.451591649939
+ Nuclear repulsion energy =     81.707364436612
+             COSMO energy =      6.501033508018
+
+        Time for solution =      0.0s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0757
+    2  -25.8102
+    3  -11.2266
+    4  -10.4680
+    5   -7.9317
+    6   -7.9285
+    7   -7.9285
+    8   -1.2360
+    9   -1.0810
+   10   -0.9197
+   11   -0.6151
+   12   -0.6092
+   13   -0.4803
+   14   -0.4350
+   15   -0.4335
+   16   -0.3468
+   17   -0.3466
+   18   -0.3316
+   19    0.1524
+   20    0.3055
+   21    0.3419
+   22    0.4535
+   23    0.7281
+   24    0.8065
+   25    0.8089
+   26    0.8648
+   27    0.9451
+   28    0.9561
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.235975D+00
+              MO Center=  3.3D-01,  3.0D+00,  1.2D+00, r^2= 3.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.828937  2 F  s                 10     -0.253324  2 F  s          
+    11      0.229590  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.080951D+00
+              MO Center=  2.5D-01, -6.8D-01,  2.6D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.501365  6 Cl s                 34      0.407844  6 Cl s          
+    26     -0.399507  6 Cl s                  6      0.326022  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.196849D-01
+              MO Center= -9.5D-02,  1.4D-01, -1.6D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.579693  1 C  s                 34     -0.339241  6 Cl s          
+    30     -0.296404  6 Cl s                 26      0.245795  6 Cl s          
+     1     -0.184450  1 C  s                  2      0.185227  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.151490D-01
+              MO Center= -1.8D-01,  6.6D-01, -1.5D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.280397  1 C  pz                19      0.242012  3 H  s          
+     9      0.237784  1 C  pz                 4      0.230397  1 C  py         
+     8      0.197145  1 C  py                 3      0.158717  1 C  px         
+
+ Vector   12  Occ=2.000000D+00  E=-6.091951D-01
+              MO Center= -2.9D-01,  3.9D-01, -5.0D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.325178  1 C  px                 7      0.261249  1 C  px         
+    21      0.225776  4 H  s                  5     -0.209241  1 C  pz         
+    23     -0.209004  5 H  s                  9     -0.170275  1 C  pz         
+    22      0.162088  4 H  s                 24     -0.152244  5 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-4.802659D-01
+              MO Center=  2.5D-01, -6.8D-01,  2.8D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.427024  6 Cl py                36      0.338955  6 Cl py         
+    28     -0.201454  6 Cl py                 8     -0.198891  1 C  py         
+    33     -0.187976  6 Cl pz                 4     -0.184557  1 C  py         
+    31     -0.158561  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-4.350304D-01
+              MO Center=  4.1D-01, -1.0D+00,  4.8D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.450820  6 Cl pz                37      0.413898  6 Cl pz         
+    32      0.289698  6 Cl py                36      0.266389  6 Cl py         
+    31      0.230692  6 Cl px                35      0.211879  6 Cl px         
+    29     -0.209129  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.335191D-01
+              MO Center=  4.0D-01, -1.1D+00,  4.4D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.501993  6 Cl px                35      0.462013  6 Cl px         
+    33     -0.293821  6 Cl pz                37     -0.270031  6 Cl pz         
+    27     -0.232752  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.468371D-01
+              MO Center=  3.3D-01,  3.0D+00,  1.3D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.522613  2 F  px                12      0.414317  2 F  px         
+    18     -0.362776  2 F  pz                14     -0.287546  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.466032D-01
+              MO Center=  3.3D-01,  3.0D+00,  1.3D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.435611  2 F  pz                16      0.364352  2 F  px         
+    14      0.344964  2 F  pz                17     -0.305305  2 F  py         
+    12      0.288763  2 F  px                13     -0.242830  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.316063D-01
+              MO Center=  3.0D-01,  2.8D+00,  1.2D+00, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.516587  2 F  py                13      0.418403  2 F  py         
+    20     -0.341031  3 H  s                  6      0.301816  1 C  s          
+    18      0.286182  2 F  pz                14      0.232324  2 F  pz         
+     8      0.163450  1 C  py                 9      0.162906  1 C  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 1.523737D-01
+              MO Center= -3.0D-03, -6.6D-02, -4.6D-02, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.761907  1 C  py                 6     -0.691168  1 C  s          
+    36      0.628103  6 Cl py                34      0.426947  6 Cl s          
+     9     -0.349224  1 C  pz                37     -0.310603  6 Cl pz         
+     4      0.304320  1 C  py                 7     -0.294550  1 C  px         
+    32      0.264984  6 Cl py                35     -0.253696  6 Cl px         
+
+ Vector   20  Occ=0.000000D+00  E= 3.054908D-01
+              MO Center= -5.2D-01,  4.0D-01, -8.1D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.011856  1 C  s                 24     -1.384069  5 H  s          
+    22     -1.346543  4 H  s                  9     -0.658107  1 C  pz         
+     7     -0.383811  1 C  px                20     -0.219715  3 H  s          
+    30      0.172659  6 Cl s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.419159D-01
+              MO Center= -4.8D-01,  4.0D-01, -8.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.540029  4 H  s                 24     -1.504388  5 H  s          
+     7     -1.255831  1 C  px                 9      0.725084  1 C  pz         
+     3     -0.246253  1 C  px                 8     -0.161390  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 4.534819D-01
+              MO Center=  3.5D-02,  1.3D+00,  3.2D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.174362  3 H  s                  6     -0.986099  1 C  s          
+     9     -0.963969  1 C  pz                 8     -0.935502  1 C  py         
+     7     -0.430299  1 C  px                24     -0.370153  5 H  s          
+    22     -0.356776  4 H  s                 17      0.244619  2 F  py         
+    15     -0.228477  2 F  s                  4     -0.175126  1 C  py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.280520D-01
+              MO Center=  5.6D-01, -1.4D+00,  6.5D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.694561  6 Cl s                 34     -1.693407  6 Cl s          
+    32     -0.429002  6 Cl py                26     -0.381523  6 Cl s          
+    36      0.278937  6 Cl py                33      0.222080  6 Cl pz         
+     8     -0.213585  1 C  py                31      0.177958  6 Cl px         
+     6     -0.157028  1 C  s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.065035D-01
+              MO Center=  3.6D-01, -9.3D-01,  4.1D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.895809  6 Cl pz                37     -0.801945  6 Cl pz         
+    32      0.652583  6 Cl py                36     -0.630019  6 Cl py         
+    31      0.316442  6 Cl px                35     -0.275603  6 Cl px         
+     8     -0.259566  1 C  py                 9     -0.258635  1 C  pz         
+    29     -0.259047  6 Cl pz                19      0.248090  3 H  s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.089072D-01
+              MO Center=  3.7D-01, -9.4D-01,  4.0D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.031594  6 Cl px                35     -0.946756  6 Cl px         
+    33     -0.492600  6 Cl pz                37      0.454100  6 Cl pz         
+     7     -0.299332  1 C  px                27     -0.297782  6 Cl px         
+    23     -0.210702  5 H  s                 21      0.195522  4 H  s          
+     3      0.182980  1 C  px                32      0.178048  6 Cl py         
+
+ Vector   26  Occ=0.000000D+00  E= 8.647880D-01
+              MO Center=  2.1D-01, -6.3D-01,  2.1D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.277920  6 Cl s                 36      1.224113  6 Cl py         
+     8      0.914245  1 C  py                30     -0.844804  6 Cl s          
+    32     -0.802165  6 Cl py                37     -0.735592  6 Cl pz         
+    35     -0.569044  6 Cl px                33      0.511818  6 Cl pz         
+    31      0.389129  6 Cl px                 9     -0.367078  1 C  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.451337D-01
+              MO Center= -8.2D-02,  3.5D-01, -8.5D-02, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.268087  1 C  px                 9     -0.713722  1 C  pz         
+     3     -0.653599  1 C  px                35     -0.569164  6 Cl px         
+    23      0.465104  5 H  s                 21     -0.461287  4 H  s          
+    31      0.373934  6 Cl px                 5      0.368305  1 C  pz         
+    37      0.322550  6 Cl pz                33     -0.213913  6 Cl pz         
+
+ Vector   28  Occ=0.000000D+00  E= 9.560951D-01
+              MO Center= -1.8D-01,  1.4D-01, -3.1D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.219461  1 C  pz                 8      0.792514  1 C  py         
+     5     -0.617195  1 C  pz                 7      0.591239  1 C  px         
+    19     -0.480220  3 H  s                 37     -0.475888  6 Cl pz         
+    36     -0.428013  6 Cl py                 4     -0.370448  1 C  py         
+    33      0.305823  6 Cl pz                 3     -0.302555  1 C  px         
+
+
+ center of mass
+ --------------
+ x =   0.48868309 y =   0.68070333 z =   0.98423835
+
+ moments of inertia (a.u.)
+ ------------------
+         841.262136722659          26.508658451773         -26.763538051509
+          26.508658451773         106.844829268726        -125.990588789072
+         -26.763538051509        -125.990588789072         782.677420268121
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.67   1.99  0.38  1.52  1.23  1.56
+    2 F    9     9.85   1.98  0.42  2.47  1.58  3.39
+    3 H    1     0.70   0.45  0.25
+    4 H    1     0.72   0.47  0.24
+    5 H    1     0.72   0.47  0.25
+    6 Cl  17    17.34   2.00  1.96  5.91  1.10  2.97  0.90  2.51
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -1.154063      0.000000     15.209044
+     1   0 1 0     -3.630585      0.000000     23.709098
+     1   0 0 1     -2.862304      0.000000     31.030648
+
+     2   2 0 0    -19.770862      0.000000     22.829428
+     2   1 1 0     -2.375129      0.000000     -3.031631
+     2   1 0 1     -1.635696      0.000000     29.206980
+     2   0 2 0    -49.572367      0.000000    380.713935
+     2   0 1 1    -11.110207      0.000000     79.823856
+     2   0 0 2    -24.468466      0.000000     74.936033
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.457639   0.999125  -0.636172    0.000122   0.027823   0.006439
+   2 F       0.621330   5.642230   2.365092    0.000189   0.008539   0.002677
+   3 H       0.060536   2.471766   0.610730   -0.004000  -0.023298  -0.012750
+   4 H       0.493305   0.959204  -2.423397    0.000379  -0.002677   0.001504
+   5 H      -2.433047   0.576715  -0.768246    0.001958  -0.003088   0.000946
+   6 Cl      0.837771  -2.180789   0.949575    0.001353  -0.007298   0.001183
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     9
- neb: final energy  -595.65030938760128     
- neb: sum0a,sum0b,sum0,sum0_old=   5.3589434030334698E-002   4.1916450229468633E-002   4.1916450229468633E-002   5.3589434030334698E-002                    1 T  0.10000000000000002     
- neb: imax,Gmax=                  110   5.7884352598467019E-002
+ neb: final energy  -595.65115716953039     
+ neb: imax,Gmax=                  109  0.12409848393364067     
 
- neb: Path Energy #                    7
+ neb: Path Energy #                    6
  neb: ----------------------------
- neb:                     1  -595.76264714259776     
- neb:                     2  -595.75336160062886     
- neb:                     3  -595.71757399781472     
- neb:                     4  -595.66687880273162     
- neb:                     5  -595.63483511909669     
- neb:                     6  -595.63173256661219     
- neb:                     7  -595.63999750349342     
- neb:                     8  -595.64781212792366     
- neb:                     9  -595.65030938760128     
- neb:                    10  -595.64682363509269     
+ neb:                     1  -595.76451116536055     
+ neb:                     2  -595.75178141180993     
+ neb:                     3  -595.71342937960992     
+ neb:                     4  -595.66437394282832     
+ neb:                     5  -595.63166518077333     
+ neb:                     6  -595.62623742010157     
+ neb:                     7  -595.63484373503593     
+ neb:                     8  -595.64546591102294     
+ neb:                     9  -595.65115716953039     
+ neb:                    10  -595.64853155068727     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.596E+03                                                *                           
+ neb:   :                                              *                  *                 
+ neb:   :                                                                                   
+ neb:   :                                                                          *       *
+ neb:   :                                                                                   
+ neb:   :                                    *                                              
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                           *                                                       
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                 *                                                                 
+ neb:   :                                                                                   
+ neb: -0.596E+03 *                                                                          
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.550E+01                            0.100E+02
+ neb:                                            Path
 
-
- XYZ FILE for bead_list:bead_list                                         
+ XYZ FILE for bead_list:bead                                              
  ------------------------------------------
                     6
- energy=  -595.76264714259776     
+energy=   -595.764511
 C          -0.129967    1.217025    0.011417
 F          -0.349175    2.621331   -0.010145
 H           0.429645    0.964579    0.895286
@@ -40343,71 +35753,71 @@ H           0.422060    0.933614   -0.867230
 H          -1.081276    0.715716    0.024032
 Cl          0.244232   -1.971061   -0.001723
                     6
- energy=  -595.75336160062886     
-C          -0.152138    1.167638   -0.036937
-F          -0.259036    2.633518    0.149434
-H           0.388963    0.971877    0.830986
-H           0.393539    0.887127   -0.929359
-H          -1.113845    0.670983   -0.042561
-Cl          0.278035   -1.849939    0.080075
+energy=   -595.751781
+C          -0.150854    1.158601   -0.037072
+F          -0.259467    2.645377    0.150604
+H           0.385999    0.985889    0.829565
+H           0.397258    0.882519   -0.926354
+H          -1.111894    0.666685   -0.037612
+Cl          0.274476   -1.857867    0.072506
                     6
- energy=  -595.71757399781472     
-C          -0.172861    1.089593   -0.090178
-F          -0.169544    2.669782    0.312690
-H           0.346062    1.003838    0.770259
-H           0.372104    0.833600   -0.992177
-H          -1.148586    0.619220   -0.103590
-Cl          0.308343   -1.734829    0.154633
+energy=   -595.713429
+C          -0.169690    1.078315   -0.087637
+F          -0.172528    2.686270    0.310805
+H           0.341897    1.021546    0.766611
+H           0.376548    0.829127   -0.984830
+H          -1.143276    0.614782   -0.095563
+Cl          0.302568   -1.748836    0.142252
                     6
- energy=  -595.66687880273162     
-C          -0.185313    0.975099   -0.139331
-F          -0.089609    2.731308    0.466052
-H           0.302698    1.062827    0.714100
-H           0.356788    0.782822   -1.047152
-H          -1.179918    0.569460   -0.153783
-Cl          0.330872   -1.640312    0.211752
+energy=   -595.664374
+C          -0.183706    0.974651   -0.135843
+F          -0.091138    2.742501    0.465609
+H           0.296802    1.072471    0.705115
+H           0.359534    0.778193   -1.038551
+H          -1.172532    0.564928   -0.147187
+Cl          0.326558   -1.651541    0.202495
                     6
- energy=  -595.63483511909669     
-C          -0.190565    0.844975   -0.177998
-F          -0.013890    2.794707    0.611729
-H           0.254766    1.134737    0.652231
-H           0.342960    0.735678   -1.094578
-H          -1.205857    0.523481   -0.198262
-Cl          0.348105   -1.552374    0.258516
+energy=   -595.631665
+C          -0.192737    0.860975   -0.178160
+F          -0.011952    2.800052    0.617212
+H           0.248277    1.132559    0.639673
+H           0.343246    0.729224   -1.087951
+H          -1.198525    0.517187   -0.195473
+Cl          0.347210   -1.558793    0.256338
                     6
- energy=  -595.63173256661219     
-C          -0.193963    0.727478   -0.210470
-F           0.065796    2.845159    0.761485
-H           0.199514    1.203218    0.577302
-H           0.325886    0.684823   -1.139205
-H          -1.226922    0.475132   -0.244700
-Cl          0.365207   -1.454606    0.307226
+energy=   -595.626237
+C          -0.200283    0.754397   -0.215169
+F           0.069527    2.849804    0.770417
+H           0.195354    1.191671    0.566157
+H           0.325132    0.677827   -1.135437
+H          -1.221712    0.467686   -0.244950
+Cl          0.367499   -1.460182    0.310621
                     6
- energy=  -595.63999750349342     
-C          -0.203645    0.638313   -0.245648
-F           0.153789    2.888902    0.924496
-H           0.141408    1.255275    0.493330
-H           0.304681    0.626381   -1.186102
-H          -1.248393    0.421564   -0.301430
-Cl          0.387679   -1.349230    0.366991
+energy=   -595.634844
+C          -0.218367    0.673387   -0.263052
+F           0.155055    2.894079    0.928372
+H           0.139766    1.238715    0.486025
+H           0.307592    0.621307   -1.184272
+H          -1.245304    0.414296   -0.297852
+Cl          0.396775   -1.360581    0.382416
                     6
- energy=  -595.64781212792366     
-C          -0.221156    0.578646   -0.291152
-F           0.242401    2.931611    1.089476
-H           0.083820    1.290996    0.407883
-H           0.282665    0.566159   -1.234277
-H          -1.265775    0.361385   -0.355756
-Cl          0.413564   -1.247593    0.435463
+energy=   -595.645466
+C          -0.223418    0.588962   -0.294430
+F           0.243587    2.939849    1.090529
+H           0.084450    1.276861    0.403725
+H           0.279628    0.572050   -1.233718
+H          -1.265522    0.359990   -0.352266
+Cl          0.416792   -1.256509    0.437798
                     6
- energy=  -595.65030938760128     
-C          -0.239535    0.522313   -0.333997
-F           0.328803    2.977178    1.251072
-H           0.030989    1.317539    0.324147
-H           0.259914    0.506961   -1.284011
-H          -1.287979    0.305409   -0.408631
-Cl          0.443327   -1.148196    0.503058
+energy=   -595.651157
+C          -0.242172    0.528714   -0.336648
+F           0.328794    2.985738    1.251552
+H           0.032034    1.308002    0.323184
+H           0.261046    0.507589   -1.282406
+H          -1.287512    0.305184   -0.406538
+Cl          0.443329   -1.154023    0.502493
                     6
- energy=  -595.64682363509269     
+energy=   -595.648532
 C          -0.260082    0.465317   -0.381633
 F           0.414123    3.040166    1.412717
 H          -0.019845    1.332382    0.243257
@@ -40422,6 +35832,7 @@ Cl          0.470054   -1.059075    0.567428
      nbeads         =        10
      nhist          =        10
      natoms         =         6
+     system type    =         0
      stepsize       = 0.100E+00
      trust          = 0.100E+00
      kbeads         = 0.100E+00
@@ -40429,38 +35840,64 @@ Cl          0.470054   -1.059075    0.567428
      Grms tolerance = 0.300E-03
      Xmax tolerance = 0.180E-03
      Xrms tolerance = 0.120E-03
+     First Replica  = frozen
+     Last Replica   = frozen
       
 
      Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
      ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb    7    -595.672101    -595.634835    -595.762647    -595.631733  0.05788  0.01526  0.00568  0.00517     89.4
-                                                                    
+@neb    6    -595.669532    -595.631665    -595.764511    -595.626237  0.12410  0.02229  0.00000  0.00000     90.4
+                                                       ok       ok  
 
- it,converged=                    7 F
- neb: iteration #                    8
- neb: using fixed point
- neb: |<s|s>|,<g|s>=  0.11221710347842673       0.17450344625926195     
- neb: taking fixed point step, running internal beads
+ it,converged=                    6 F
+ neb: iteration #                    7
+ neb: using damped Verlet algorithm
  neb: running bead                     2
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.28507345    2.18944018   -0.07005614     2.000
+     2   -0.49032101    4.99903991    0.28460060     1.720
+     3    0.72943203    1.86305987    1.56765117     1.300
+     4    0.75070933    1.66771970   -1.75055602     1.300
+     5   -2.10117538    1.25985346   -0.07107556     1.300
+     6    0.51868497   -3.51086195    0.13701682     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     24,     0 )       0
+    3 (     13,     0 )       0
+    4 (     14,     0 )       0
+    5 (     14,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      111
+ molecular surface =    106.867 angstrom**2
+ molecular volume  =     65.896 angstrom**3
+ G(cav/disp)       =      1.394 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -40469,31 +35906,6 @@ Cl          0.470054   -1.059075    0.567428
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.28864615    2.21856929   -0.06881652     2.000
-     2   -0.48913944    4.96169227    0.27973064     1.720
-     3    0.73855649    1.81407555    1.57130753     1.300
-     4    0.73767996    1.68398508   -1.75975902     1.300
-     5   -2.10688191    1.27590451   -0.08697730     1.300
-     6    0.53068758   -3.48597526    0.16209562     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   176 )     176
-    2 (     24,   360 )     360
-    3 (      9,   134 )     134
-    4 (     10,   141 )     141
-    5 (     14,   136 )     136
-    6 (     28,   508 )     508
- number of -cosmo- surface points =      105
- molecular surface =     90.291 angstrom**2
- molecular volume  =     55.759 angstrom**3
- G(cav/disp)       =      1.311 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -40529,7 +35941,7 @@ Cl          0.470054   -1.059075    0.567428
 
 
 
- Forming initial guess at      89.5s
+ Forming initial guess at      90.8s
 
 
  Loading old vectors from job with title :
@@ -40537,7 +35949,7 @@ Cl          0.470054   -1.059075    0.567428
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at      89.5s
+ Starting SCF solution at      90.8s
 
 
 
@@ -40550,286 +35962,265 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 105
-rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 105
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.808D+04 #integrals = 1.678D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.7547136736  4.03D-02  1.16D-02     87.9
-                 2     -595.7548227939  6.76D-04  3.30D-04     87.9
-                 3     -595.7548234745  4.89D-05  2.47D-05     88.0
-                 4     -595.7548232578  3.82D-06  1.78D-06     88.1
-                 5     -595.7548233632  1.68D-06  5.04D-07     88.1
-                 6     -595.7548232579  9.49D-07  4.51D-07     88.2
+                 1     -595.7517814251  1.05D-06  4.07D-07     90.8
+                 2     -595.7517814359  1.34D-07  5.37D-08     90.9
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7548232579
- (electrostatic) solvation energy =       595.7548232579 (******** kcal/mol)
+                 sol phase energy =      -595.7517814359
+ (electrostatic) solvation energy =       595.7517814359 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.754823257871
-      One-electron energy =  -1001.846976530491
-      Two-electron energy =    318.397480150832
- Nuclear repulsion energy =     81.168328197591
-             COSMO energy =      6.526344924196
+         Total SCF energy =   -595.751781435930
+      One-electron energy =  -1000.810683775796
+      Two-electron energy =    317.865706583916
+ Nuclear repulsion energy =     80.584463835414
+             COSMO energy =      6.608731920536
 
-        Time for solution =      0.5s
+        Time for solution =      0.2s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9727
-    2  -26.0997
-    3  -11.2217
-    4  -10.3616
-    5   -7.8245
-    6   -7.8244
-    7   -7.8244
-    8   -1.5177
-    9   -0.9485
-   10   -0.9267
-   11   -0.6561
-   12   -0.6429
-   13   -0.6041
-   14   -0.5084
-   15   -0.5075
-   16   -0.3629
-   17   -0.3627
-   18   -0.3595
-   19    0.3011
-   20    0.3302
-   21    0.3638
-   22    0.3819
-   23    0.7408
-   24    0.8682
-   25    0.8703
-   26    0.8770
-   27    0.9492
-   28    0.9591
+    1 -103.9770
+    2  -26.0934
+    3  -11.2241
+    4  -10.3660
+    5   -7.8289
+    6   -7.8288
+    7   -7.8288
+    8   -1.5041
+    9   -0.9530
+   10   -0.9312
+   11   -0.6528
+   12   -0.6371
+   13   -0.5915
+   14   -0.5125
+   15   -0.5122
+   16   -0.3672
+   17   -0.3670
+   18   -0.3639
+   19    0.2937
+   20    0.3199
+   21    0.3622
+   22    0.3771
+   23    0.7349
+   24    0.8627
+   25    0.8655
+   26    0.8702
+   27    0.9423
+   28    0.9551
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    9  Occ=2.000000D+00  E=-9.485014D-01
-              MO Center=  1.4D-01, -8.4D-01,  5.5D-02, r^2= 3.0D+00
+ Vector    9  Occ=2.000000D+00  E=-9.530461D-01
+              MO Center=  1.4D-01, -8.3D-01,  4.7D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.455444  6 Cl s                 30      0.452624  6 Cl s          
-    26     -0.378444  6 Cl s                  6      0.321619  1 C  s          
+    34      0.452350  6 Cl s                 30      0.449671  6 Cl s          
+    26     -0.375945  6 Cl s                  6      0.328065  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.266841D-01
-              MO Center=  3.6D-04,  2.1D-01,  2.9D-02, r^2= 3.3D+00
+ Vector   10  Occ=2.000000D+00  E=-9.312064D-01
+              MO Center=  6.7D-03,  1.6D-01,  2.9D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.480199  1 C  s                 34     -0.335233  6 Cl s          
-    30     -0.319691  6 Cl s                 26      0.270463  6 Cl s          
-    15     -0.222324  2 F  s                  2      0.175458  1 C  s          
-     1     -0.165779  1 C  s          
+     6      0.480871  1 C  s                 34     -0.339330  6 Cl s          
+    30     -0.324006  6 Cl s                 26      0.273996  6 Cl s          
+    15     -0.211882  2 F  s                  2      0.175418  1 C  s          
+     1     -0.165790  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.561061D-01
-              MO Center= -1.9D-01,  1.8D+00,  7.2D-02, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-6.528148D-01
+              MO Center= -1.8D-01,  1.7D+00,  7.3D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.313737  2 F  pz                14      0.290952  2 F  pz         
-     5      0.242275  1 C  pz                 9      0.215594  1 C  pz         
-    16      0.204677  2 F  px                12      0.189077  2 F  px         
-    19      0.152632  3 H  s          
+    18      0.291783  2 F  pz                14      0.270211  2 F  pz         
+     5      0.254477  1 C  pz                 9      0.218156  1 C  pz         
+    16      0.193576  2 F  px                12      0.178533  2 F  px         
+    19      0.166912  3 H  s          
 
- Vector   12  Occ=2.000000D+00  E=-6.428703D-01
-              MO Center= -2.4D-01,  1.9D+00, -3.8D-03, r^2= 1.4D+00
+ Vector   12  Occ=2.000000D+00  E=-6.370629D-01
+              MO Center= -2.4D-01,  1.8D+00, -2.3D-02, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.355175  2 F  px                12      0.328418  2 F  px         
-     7      0.230002  1 C  px                 3      0.224939  1 C  px         
-    18     -0.210439  2 F  pz                14     -0.194558  2 F  pz         
+    16      0.336680  2 F  px                12      0.310998  2 F  px         
+     3      0.236713  1 C  px                 7      0.235978  1 C  px         
+    18     -0.202160  2 F  pz                14     -0.186718  2 F  pz         
 
- Vector   13  Occ=2.000000D+00  E=-6.040895D-01
-              MO Center= -2.1D-01,  2.1D+00,  1.2D-01, r^2= 1.3D+00
+ Vector   13  Occ=2.000000D+00  E=-5.914586D-01
+              MO Center= -2.1D-01,  2.2D+00,  1.2D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.464824  2 F  py                13      0.390973  2 F  py         
-     4     -0.257548  1 C  py                18      0.181706  2 F  pz         
-    14      0.158255  2 F  pz                 8     -0.154783  1 C  py         
+    17      0.462444  2 F  py                13      0.388632  2 F  py         
+     4     -0.249732  1 C  py                18      0.194803  2 F  pz         
+    14      0.169132  2 F  pz                 8     -0.164624  1 C  py         
 
- Vector   14  Occ=2.000000D+00  E=-5.084188D-01
-              MO Center= -1.4D-01,  1.8D+00,  2.0D-01, r^2= 1.5D+00
+ Vector   14  Occ=2.000000D+00  E=-5.125412D-01
+              MO Center= -2.9D-01,  1.8D+00,  1.3D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.353896  2 F  pz                14      0.299629  2 F  pz         
-    16      0.284164  2 F  px                12      0.240016  2 F  px         
-     5     -0.235083  1 C  pz                19     -0.225665  3 H  s          
-    20     -0.202200  3 H  s                  3     -0.181430  1 C  px         
+    16      0.454467  2 F  px                12      0.385434  2 F  px         
+     3     -0.276299  1 C  px                24      0.211069  5 H  s          
+    23      0.194017  5 H  s                 19     -0.159143  3 H  s          
 
- Vector   15  Occ=2.000000D+00  E=-5.075192D-01
-              MO Center= -2.4D-01,  1.7D+00, -1.1D-01, r^2= 1.7D+00
+ Vector   15  Occ=2.000000D+00  E=-5.122327D-01
+              MO Center= -9.3D-02,  1.8D+00, -1.1D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.348217  2 F  px                12      0.293380  2 F  px         
-    18     -0.264482  2 F  pz                 3     -0.236736  1 C  px         
-    14     -0.222997  2 F  pz                22     -0.223714  4 H  s          
-    21     -0.204856  4 H  s                 24      0.198313  5 H  s          
-    23      0.182847  5 H  s                  5      0.179074  1 C  pz         
+    18      0.438419  2 F  pz                14      0.372330  2 F  pz         
+     5     -0.273443  1 C  pz                22      0.215637  4 H  s          
+    21      0.198130  4 H  s                 19     -0.151013  3 H  s          
 
- Vector   16  Occ=2.000000D+00  E=-3.628814D-01
-              MO Center=  2.8D-01, -1.8D+00,  8.5D-02, r^2= 1.3D+00
+ Vector   16  Occ=2.000000D+00  E=-3.671730D-01
+              MO Center=  2.7D-01, -1.8D+00,  7.2D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.580754  6 Cl pz                33      0.549869  6 Cl pz         
-    29     -0.263189  6 Cl pz         
+    37      0.564473  6 Cl pz                33      0.534880  6 Cl pz         
+    29     -0.255972  6 Cl pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.626950D-01
-              MO Center=  2.8D-01, -1.8D+00,  8.5D-02, r^2= 1.3D+00
+ Vector   17  Occ=2.000000D+00  E=-3.670112D-01
+              MO Center=  2.7D-01, -1.8D+00,  7.2D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.579554  6 Cl px                31      0.549096  6 Cl px         
-    27     -0.262779  6 Cl px         
+    35      0.564422  6 Cl px                31      0.535094  6 Cl px         
+    27     -0.256045  6 Cl px         
 
- Vector   18  Occ=2.000000D+00  E=-3.594735D-01
-              MO Center=  2.8D-01, -1.8D+00,  8.7D-02, r^2= 1.4D+00
+ Vector   18  Occ=2.000000D+00  E=-3.638914D-01
+              MO Center=  2.7D-01, -1.8D+00,  7.4D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.575297  6 Cl py                32      0.552033  6 Cl py         
-    28     -0.263424  6 Cl py         
+    36      0.577031  6 Cl py                32      0.553348  6 Cl py         
+    28     -0.264089  6 Cl py         
 
- Vector   19  Occ=0.000000D+00  E= 3.011418D-01
-              MO Center= -6.7D-02,  1.1D+00,  8.8D-02, r^2= 2.7D+00
+ Vector   19  Occ=0.000000D+00  E= 2.937303D-01
+              MO Center= -8.5D-02,  1.2D+00,  1.1D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.623333  1 C  s                 20     -1.161007  3 H  s          
-     8     -0.940435  1 C  py                24     -0.813773  5 H  s          
-    22     -0.808985  4 H  s                 15      0.345525  2 F  s          
-     4     -0.256348  1 C  py                17     -0.236557  2 F  py         
-     7      0.222478  1 C  px         
+     6      1.152618  1 C  s                 20     -1.055947  3 H  s          
+     8     -0.960798  1 C  py                24     -0.561197  5 H  s          
+    22     -0.538351  4 H  s                 15      0.428561  2 F  s          
+    17     -0.345853  2 F  py                 4     -0.309800  1 C  py         
+     7      0.269400  1 C  px                 9      0.242324  1 C  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.301993D-01
-              MO Center= -2.9D-01,  9.9D-01, -4.0D-01, r^2= 2.6D+00
+ Vector   20  Occ=0.000000D+00  E= 3.198681D-01
+              MO Center= -3.0D-01,  8.7D-01, -4.0D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.485739  1 C  s                 22     -1.055797  4 H  s          
-    24     -0.980316  5 H  s                  9     -0.607456  1 C  pz         
-    15     -0.396695  2 F  s                 17      0.373218  2 F  py         
-     7     -0.353883  1 C  px                 8      0.255503  1 C  py         
-    20      0.252418  3 H  s                 13      0.201611  2 F  py         
+     6      1.919409  1 C  s                 22     -1.165942  4 H  s          
+    24     -1.132003  5 H  s                  9     -0.433244  1 C  pz         
+    17      0.313651  2 F  py                15     -0.292387  2 F  s          
+     7     -0.239460  1 C  px                20     -0.239358  3 H  s          
+    30      0.200017  6 Cl s                 13      0.175735  2 F  py         
 
- Vector   21  Occ=0.000000D+00  E= 3.638240D-01
-              MO Center= -3.8D-01,  7.9D-01, -4.3D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.621824D-01
+              MO Center= -3.6D-01,  7.8D-01, -4.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.506731  5 H  s                 22      1.438462  4 H  s          
-     7     -1.193749  1 C  px                 9      0.657452  1 C  pz         
-     3     -0.280738  1 C  px                 8     -0.166840  1 C  py         
-     5      0.155680  1 C  pz         
+    24     -1.507607  5 H  s                 22      1.464480  4 H  s          
+     7     -1.200376  1 C  px                 9      0.668597  1 C  pz         
+     3     -0.278084  1 C  px                 8     -0.168825  1 C  py         
+     5      0.156173  1 C  pz         
 
- Vector   22  Occ=0.000000D+00  E= 3.818613D-01
-              MO Center=  2.6D-01,  1.0D+00,  6.1D-01, r^2= 2.3D+00
+ Vector   22  Occ=0.000000D+00  E= 3.771368D-01
+              MO Center=  2.7D-01,  9.9D-01,  6.2D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.823530  3 H  s                  9     -1.125943  1 C  pz         
-     6     -0.758919  1 C  s                 22     -0.570687  4 H  s          
-     7     -0.566681  1 C  px                24     -0.526112  5 H  s          
-     8     -0.500173  1 C  py                15      0.384181  2 F  s          
-    17     -0.316095  2 F  py                 5     -0.232223  1 C  pz         
+    20      1.938006  3 H  s                  9     -1.203075  1 C  pz         
+     6     -0.680920  1 C  s                 22     -0.646549  4 H  s          
+     7     -0.618458  1 C  px                24     -0.595899  5 H  s          
+     8     -0.439211  1 C  py                15      0.300115  2 F  s          
+    17     -0.257570  2 F  py                 5     -0.240682  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.407511D-01
-              MO Center=  2.6D-01, -1.7D+00,  7.4D-02, r^2= 2.8D+00
+ Vector   23  Occ=0.000000D+00  E= 7.348802D-01
+              MO Center=  2.5D-01, -1.7D+00,  6.3D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.742984  6 Cl s                 34     -1.603889  6 Cl s          
-    26     -0.416988  6 Cl s                  6     -0.388908  1 C  s          
-     4     -0.271671  1 C  py                 8      0.180941  1 C  py         
-    20      0.179192  3 H  s                 32     -0.165482  6 Cl py         
-    36      0.155292  6 Cl py         
+    30      1.741988  6 Cl s                 34     -1.600881  6 Cl s          
+    26     -0.417274  6 Cl s                  6     -0.386084  1 C  s          
+     4     -0.278873  1 C  py                 8      0.196274  1 C  py         
+    20      0.169235  3 H  s          
 
- Vector   24  Occ=0.000000D+00  E= 8.682299D-01
-              MO Center=  2.0D-01, -1.5D+00,  9.3D-02, r^2= 2.9D+00
+ Vector   24  Occ=0.000000D+00  E= 8.626564D-01
+              MO Center=  1.8D-01, -1.4D+00,  4.2D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.075495  6 Cl pz                37     -0.993894  6 Cl pz         
-     9     -0.526580  1 C  pz                31     -0.424680  6 Cl px         
-    35      0.393028  6 Cl px                29     -0.312596  6 Cl pz         
-    21     -0.268667  4 H  s                 22     -0.172264  4 H  s          
-     5      0.170255  1 C  pz                 7      0.170272  1 C  px         
+    33      1.128482  6 Cl pz                37     -1.041814  6 Cl pz         
+     9     -0.623968  1 C  pz                29     -0.328088  6 Cl pz         
+    19      0.247412  3 H  s                 20      0.215546  3 H  s          
+    31      0.212724  6 Cl px                21     -0.207692  4 H  s          
+     5      0.205820  1 C  pz                35     -0.196189  6 Cl px         
 
- Vector   25  Occ=0.000000D+00  E= 8.702642D-01
-              MO Center=  2.5D-01, -1.5D+00,  5.0D-02, r^2= 2.9D+00
+ Vector   25  Occ=0.000000D+00  E= 8.655397D-01
+              MO Center=  2.4D-01, -1.5D+00,  6.3D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.080838  6 Cl px                35     -1.000505  6 Cl px         
-     7     -0.501369  1 C  px                33      0.430806  6 Cl pz         
-    37     -0.399013  6 Cl pz                27     -0.314001  6 Cl px         
-     9     -0.254074  1 C  pz                23     -0.241506  5 H  s          
-    19      0.191070  3 H  s                 20      0.173163  3 H  s          
+    31      1.125214  6 Cl px                35     -1.041855  6 Cl px         
+     7     -0.527075  1 C  px                27     -0.326877  6 Cl px         
+    23     -0.236075  5 H  s                 33     -0.229544  6 Cl pz         
+    32      0.225674  6 Cl py                37      0.212267  6 Cl pz         
+    36     -0.206074  6 Cl py                 3      0.170024  1 C  px         
 
- Vector   26  Occ=0.000000D+00  E= 8.769520D-01
-              MO Center=  1.7D-01, -1.0D+00,  4.9D-02, r^2= 3.6D+00
+ Vector   26  Occ=0.000000D+00  E= 8.701519D-01
+              MO Center=  1.8D-01, -1.1D+00,  4.5D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.032999  6 Cl py                36     -0.921823  6 Cl py         
-     4     -0.502774  1 C  py                 8      0.406607  1 C  py         
-     6     -0.331833  1 C  s                 28     -0.302353  6 Cl py         
-    20      0.171645  3 H  s          
+    32      1.032549  6 Cl py                36     -0.918688  6 Cl py         
+     4     -0.485380  1 C  py                 8      0.408111  1 C  py         
+     6     -0.322344  1 C  s                 28     -0.302439  6 Cl py         
+    31     -0.225288  6 Cl px                35      0.203669  6 Cl px         
+    34      0.174421  6 Cl s                 30     -0.164028  6 Cl s          
 
- Vector   27  Occ=0.000000D+00  E= 9.492022D-01
-              MO Center= -1.7D-01,  8.4D-01, -1.6D-01, r^2= 2.9D+00
+ Vector   27  Occ=0.000000D+00  E= 9.423375D-01
+              MO Center= -1.6D-01,  7.5D-01, -1.7D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.193881  1 C  pz                 7      0.754800  1 C  px         
-     5     -0.620540  1 C  pz                19     -0.506774  3 H  s          
-     3     -0.405331  1 C  px                33      0.375872  6 Cl pz         
-    37     -0.374569  6 Cl pz                23      0.286115  5 H  s          
-    21      0.243157  4 H  s                 31      0.222437  6 Cl px         
+     9      1.178158  1 C  pz                 7      0.748603  1 C  px         
+     5     -0.605904  1 C  pz                19     -0.499932  3 H  s          
+    33      0.410361  6 Cl pz                37     -0.407745  6 Cl pz         
+     3     -0.399749  1 C  px                23      0.282635  5 H  s          
+    31      0.244800  6 Cl px                35     -0.243528  6 Cl px         
 
- Vector   28  Occ=0.000000D+00  E= 9.590885D-01
-              MO Center= -7.1D-02,  9.0D-01,  7.9D-02, r^2= 2.9D+00
+ Vector   28  Occ=0.000000D+00  E= 9.551120D-01
+              MO Center= -6.9D-02,  9.0D-01,  7.9D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.114663  1 C  px                 9     -0.724885  1 C  pz         
-     3     -0.617963  1 C  px                21     -0.477173  4 H  s          
-    23      0.450900  5 H  s                  5      0.399531  1 C  pz         
-    35     -0.348878  6 Cl px                31      0.346233  6 Cl px         
-    37      0.233824  6 Cl pz                33     -0.232593  6 Cl pz         
+     7      1.118377  1 C  px                 9     -0.731816  1 C  pz         
+     3     -0.613224  1 C  px                21     -0.479677  4 H  s          
+    23      0.452219  5 H  s                  5      0.398890  1 C  pz         
+    35     -0.346297  6 Cl px                31      0.343430  6 Cl px         
+    37      0.234453  6 Cl pz                33     -0.233099  6 Cl pz         
 
 
  center of mass
  --------------
- x =   0.07486997 y =   0.05504829 z =   0.14319823
+ x =   0.06922274 y =   0.04789567 z =   0.13192549
 
  moments of inertia (a.u.)
  ------------------
-         965.987607694538         118.875343524748           0.046739475299
-         118.875343524748          27.243156640402          -4.007448586518
-           0.046739475299          -4.007448586518         979.901814368061
+         977.699082272658         118.002060857064           0.577832861915
+         118.002060857064          26.797363218643          -7.842344503281
+           0.577832861915          -7.842344503281         991.248948651230
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.22   1.99  0.38  1.54  1.03  1.28
-    2 F    9     9.46   1.98  0.44  2.45  1.55  3.03
-    3 H    1     0.77   0.51  0.26
-    4 H    1     0.79   0.48  0.30
-    5 H    1     0.79   0.48  0.30
+    1 C    6     6.23   1.99  0.39  1.53  1.04  1.29
+    2 F    9     9.46   1.98  0.44  2.45  1.55  3.04
+    3 H    1     0.76   0.51  0.25
+    4 H    1     0.78   0.48  0.29
+    5 H    1     0.78   0.49  0.30
     6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.14
 
        Multipole analysis of the density wrt the origin
@@ -40839,19 +36230,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.427224      0.000000      2.256912
-     1   0 1 0      2.235346      0.000000      3.479032
-     1   0 0 1     -0.296397      0.000000      4.584873
+     1   1 0 0     -0.408371      0.000000      2.073281
+     1   0 1 0      2.196722      0.000000      3.233980
+     1   0 0 1     -0.279579      0.000000      4.216374
 
-     2   2 0 0    -20.469340      0.000000     12.969503
-     2   1 1 0      2.739230      0.000000    -57.240449
-     2   1 0 1      0.006925      0.000000      0.395724
-     2   0 2 0    -41.052490      0.000000    465.436818
-     2   0 1 1      0.040235      0.000000      1.745436
-     2   0 0 2    -20.113204      0.000000      6.752656
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -20.410953      0.000000     12.735487
+     2   1 1 0      2.753370      0.000000    -56.798873
+     2   1 0 1      0.007606      0.000000      0.050760
+     2   0 2 0    -41.567545      0.000000    471.059579
+     2   0 1 1     -0.057952      0.000000      3.618110
+     2   0 0 2    -20.063800      0.000000      6.604604
 
                               NWChem Gradients Module
                               -----------------------
@@ -40868,42 +36256,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.288646   2.218569  -0.068817    0.002240  -0.024697  -0.002047
-   2 F      -0.489139   4.961692   0.279731    0.010408   0.019046   0.022335
-   3 H       0.738556   1.814076   1.571308   -0.011835   0.023906  -0.014054
-   4 H       0.737680   1.683985  -1.759759    0.001448  -0.012407  -0.004059
-   5 H      -2.106882   1.275905  -0.086977   -0.001581  -0.012225  -0.002450
-   6 Cl      0.530688  -3.485975   0.162096   -0.000678   0.006377   0.000276
+   1 C      -0.285073   2.189440  -0.070056    0.007438  -0.043145   0.002395
+   2 F      -0.490321   4.999040   0.284601    0.009457   0.031860   0.024469
+   3 H       0.729432   1.863060   1.567651   -0.017414   0.028318  -0.022931
+   4 H       0.750709   1.667720  -1.750556    0.001129  -0.011783  -0.002323
+   5 H      -2.101175   1.259853  -0.071076    0.000081  -0.011618  -0.001895
+   6 Cl      0.518685  -3.510862   0.137017   -0.000691   0.006368   0.000286
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
+                 |  CPU   |       0.00   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
+                 |  WALL  |       0.00   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     2
- neb: final energy  -595.75482325787107     
+ neb: final energy  -595.75178143592996     
  neb: running bead                     3
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.32066853    2.03772002   -0.16561068     2.000
+     2   -0.32603141    5.07631734    0.58733732     1.720
+     3    0.64609260    1.93044282    1.44868531     1.300
+     4    0.71157253    1.56682439   -1.86106058     1.300
+     5   -2.16047929    1.16176952   -0.18058727     1.300
+     6    0.57177068   -3.30482299    0.26881691     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     17,     0 )       0
+    2 (     23,     0 )       0
+    3 (     12,     0 )       0
+    4 (     14,     0 )       0
+    5 (     14,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      108
+ molecular surface =    107.917 angstrom**2
+ molecular volume  =     66.586 angstrom**3
+ G(cav/disp)       =      1.400 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -40912,31 +36326,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.34436066    2.06405884   -0.17413159     2.000
-     2   -0.31664163    5.02323301    0.59220773     1.720
-     3    0.65868699    1.87129146    1.45898606     1.300
-     4    0.71111198    1.59192900   -1.88253990     1.300
-     5   -2.17749224    1.17805787   -0.20661367     1.300
-     6    0.59095208   -3.26031875    0.30967233     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   173 )     173
-    2 (     24,   381 )     381
-    3 (      8,   117 )     117
-    4 (     12,   149 )     149
-    5 (     14,   134 )     134
-    6 (     28,   501 )     501
- number of -cosmo- surface points =      104
- molecular surface =     90.333 angstrom**2
- molecular volume  =     55.748 angstrom**3
- G(cav/disp)       =      1.312 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -40972,7 +36361,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at      90.4s
+ Forming initial guess at      91.1s
 
 
  Loading old vectors from job with title :
@@ -40980,7 +36369,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at      90.4s
+ Starting SCF solution at      91.1s
 
 
 
@@ -40993,296 +36382,276 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 104
-rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 104
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.908D+04 #integrals = 1.708D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.7198315722  4.44D-02  1.06D-02     88.8
-                 2     -595.7199997690  1.43D-03  4.44D-04     88.9
-                 3     -595.7200007493  1.50D-04  5.70D-05     88.9
-                 4     -595.7200009344  2.04D-05  8.03D-06     89.0
-                 5     -595.7200008693  6.56D-07  3.17D-07     89.1
+                 1     -595.7134294206  1.02D-06  3.04D-07     91.2
+                 2     -595.7134294258  1.33D-07  6.83D-08     91.2
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7200008693
- (electrostatic) solvation energy =       595.7200008693 (******** kcal/mol)
+                 sol phase energy =      -595.7134294258
+ (electrostatic) solvation energy =       595.7134294258 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.720000869286
-      One-electron energy =  -1002.043585593138
-      Two-electron energy =    318.658400422430
- Nuclear repulsion energy =     81.105719714335
-             COSMO energy =      6.559464587087
+         Total SCF energy =   -595.713429425836
+      One-electron energy =  -1000.809534112077
+      Two-electron energy =    318.025850107374
+ Nuclear repulsion energy =     80.463155524115
+             COSMO energy =      6.607099054752
 
-        Time for solution =      0.4s
+        Time for solution =      0.1s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9741
-    2  -26.0672
-    3  -11.2290
-    4  -10.3631
-    5   -7.8259
-    6   -7.8258
-    7   -7.8258
-    8   -1.4633
-    9   -0.9557
-   10   -0.9259
-   11   -0.6441
-   12   -0.6135
-   13   -0.5498
-   14   -0.5131
-   15   -0.4995
-   16   -0.3643
-   17   -0.3641
-   18   -0.3590
-   19    0.2488
-   20    0.3088
-   21    0.3591
-   22    0.3787
-   23    0.7398
-   24    0.8633
-   25    0.8666
-   26    0.8959
-   27    0.9436
-   28    0.9586
+    1 -103.9783
+    2  -26.0594
+    3  -11.2304
+    4  -10.3673
+    5   -7.8302
+    6   -7.8301
+    7   -7.8300
+    8   -1.4518
+    9   -0.9606
+   10   -0.9316
+   11   -0.6468
+   12   -0.6112
+   13   -0.5389
+   14   -0.5132
+   15   -0.4998
+   16   -0.3683
+   17   -0.3680
+   18   -0.3631
+   19    0.2335
+   20    0.3093
+   21    0.3581
+   22    0.3788
+   23    0.7354
+   24    0.8569
+   25    0.8614
+   26    0.8903
+   27    0.9363
+   28    0.9513
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.463349D+00
+ Vector    8  Occ=2.000000D+00  E=-1.451839D+00
               MO Center= -1.7D-01,  2.6D+00,  2.9D-01, r^2= 4.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.788021  2 F  s                 10     -0.248065  2 F  s          
-    11      0.236907  2 F  s          
+    15      0.790488  2 F  s                 10     -0.248634  2 F  s          
+    11      0.237494  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-9.556596D-01
-              MO Center=  1.2D-01, -5.8D-01,  7.8D-02, r^2= 2.8D+00
+ Vector    9  Occ=2.000000D+00  E=-9.605508D-01
+              MO Center=  1.0D-01, -4.8D-01,  6.1D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.425145  6 Cl s                 34      0.422764  6 Cl s          
-     6      0.363781  1 C  s                 26     -0.354441  6 Cl s          
+    30      0.409322  6 Cl s                 34      0.405786  6 Cl s          
+     6      0.383885  1 C  s                 26     -0.340921  6 Cl s          
 
- Vector   10  Occ=2.000000D+00  E=-9.258530D-01
-              MO Center=  4.0D-02, -5.6D-02,  4.8D-02, r^2= 3.2D+00
+ Vector   10  Occ=2.000000D+00  E=-9.315586D-01
+              MO Center=  6.6D-02, -2.0D-01,  5.3D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.463870  1 C  s                 34     -0.376414  6 Cl s          
-    30     -0.355068  6 Cl s                 26      0.301244  6 Cl s          
-    15     -0.176251  2 F  s                  2      0.169838  1 C  s          
-     1     -0.159591  1 C  s          
+     6      0.447132  1 C  s                 34     -0.394385  6 Cl s          
+    30     -0.373532  6 Cl s                 26      0.316549  6 Cl s          
+     2      0.165598  1 C  s                 15     -0.161986  2 F  s          
+     1     -0.154734  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.441258D-01
-              MO Center= -1.7D-01,  1.5D+00,  8.2D-02, r^2= 1.6D+00
+ Vector   11  Occ=2.000000D+00  E=-6.468017D-01
+              MO Center= -1.4D-01,  1.4D+00,  5.7D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.272604  1 C  pz                 9      0.207963  1 C  pz         
-    17     -0.198821  2 F  py                19      0.193621  3 H  s          
-    18      0.181164  2 F  pz                 3      0.179111  1 C  px         
-    13     -0.175582  2 F  py                14      0.167905  2 F  pz         
-    16      0.154388  2 F  px         
+     5      0.299810  1 C  pz                 9      0.221934  1 C  pz         
+    19      0.209595  3 H  s                 17     -0.180549  2 F  py         
+     3      0.168812  1 C  px                18      0.164834  2 F  pz         
+    13     -0.159265  2 F  py                14      0.153151  2 F  pz         
 
- Vector   12  Occ=2.000000D+00  E=-6.135431D-01
-              MO Center= -2.0D-01,  1.6D+00, -7.3D-02, r^2= 1.6D+00
+ Vector   12  Occ=2.000000D+00  E=-6.112354D-01
+              MO Center= -2.3D-01,  1.4D+00, -1.0D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.272436  2 F  px                 3      0.259487  1 C  px         
-    12      0.249756  2 F  px                 7      0.248023  1 C  px         
-    18     -0.187437  2 F  pz                21      0.175450  4 H  s          
-     5     -0.174177  1 C  pz                14     -0.171532  2 F  pz         
-     9     -0.163593  1 C  pz                23     -0.159920  5 H  s          
+     3      0.284805  1 C  px                 7      0.259703  1 C  px         
+    16      0.253836  2 F  px                12      0.232707  2 F  px         
+    21      0.182528  4 H  s                 23     -0.179972  5 H  s          
+     5     -0.169826  1 C  pz                 9     -0.154739  1 C  pz         
+    18     -0.150998  2 F  pz         
 
- Vector   13  Occ=2.000000D+00  E=-5.498138D-01
-              MO Center= -1.6D-01,  2.3D+00,  2.4D-01, r^2= 1.3D+00
+ Vector   13  Occ=2.000000D+00  E=-5.389106D-01
+              MO Center= -1.6D-01,  2.3D+00,  2.4D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.372258  2 F  pz                17      0.326745  2 F  py         
-    14      0.319683  2 F  pz                13      0.272911  2 F  py         
-     4     -0.202936  1 C  py                16      0.181963  2 F  px         
-     8     -0.177669  1 C  py                12      0.157520  2 F  px         
+    18      0.404741  2 F  pz                14      0.347253  2 F  pz         
+    17      0.297259  2 F  py                13      0.248582  2 F  py         
+    16      0.189897  2 F  px                 4     -0.187572  1 C  py         
+     8     -0.176950  1 C  py                12      0.163877  2 F  px         
 
- Vector   14  Occ=2.000000D+00  E=-5.131360D-01
-              MO Center= -2.1D-01,  2.0D+00,  6.7D-02, r^2= 1.6D+00
+ Vector   14  Occ=2.000000D+00  E=-5.131913D-01
+              MO Center= -2.1D-01,  2.1D+00,  1.1D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.451412  2 F  px                12      0.385579  2 F  px         
-    18     -0.237995  2 F  pz                 3     -0.219248  1 C  px         
-    14     -0.202911  2 F  pz                24      0.185337  5 H  s          
-    22     -0.182825  4 H  s                 23      0.162623  5 H  s          
-    21     -0.160428  4 H  s          
+    16      0.461613  2 F  px                12      0.395056  2 F  px         
+    18     -0.262029  2 F  pz                14     -0.224186  2 F  pz         
+     3     -0.194652  1 C  px                24      0.171829  5 H  s          
+    22     -0.170879  4 H  s          
 
- Vector   15  Occ=2.000000D+00  E=-4.995073D-01
-              MO Center= -8.7D-02,  2.0D+00,  2.6D-01, r^2= 1.5D+00
+ Vector   15  Occ=2.000000D+00  E=-4.997899D-01
+              MO Center= -1.1D-01,  2.1D+00,  2.7D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.342139  2 F  py                18     -0.318979  2 F  pz         
-    13      0.284304  2 F  py                14     -0.273389  2 F  pz         
-     5      0.224214  1 C  pz                16     -0.200187  2 F  px         
-    19      0.197950  3 H  s                 12     -0.170752  2 F  px         
+    17      0.376949  2 F  py                13      0.314322  2 F  py         
+    18     -0.289388  2 F  pz                14     -0.248741  2 F  pz         
+    16     -0.217343  2 F  px                 5      0.200569  1 C  pz         
+    12     -0.185478  2 F  px                19      0.184957  3 H  s          
 
- Vector   16  Occ=2.000000D+00  E=-3.643281D-01
-              MO Center=  3.1D-01, -1.7D+00,  1.6D-01, r^2= 1.3D+00
+ Vector   16  Occ=2.000000D+00  E=-3.682542D-01
+              MO Center=  3.0D-01, -1.7D+00,  1.4D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.568636  6 Cl pz                33      0.539009  6 Cl pz         
-    29     -0.257926  6 Cl pz         
+    37      0.579487  6 Cl pz                33      0.550017  6 Cl pz         
+    29     -0.263117  6 Cl pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.640709D-01
-              MO Center=  3.1D-01, -1.7D+00,  1.6D-01, r^2= 1.3D+00
+ Vector   17  Occ=2.000000D+00  E=-3.680491D-01
+              MO Center=  3.0D-01, -1.7D+00,  1.4D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.567743  6 Cl px                31      0.538579  6 Cl px         
-    27     -0.257667  6 Cl px         
+    35      0.578144  6 Cl px                31      0.549031  6 Cl px         
+    27     -0.262609  6 Cl px         
 
- Vector   18  Occ=2.000000D+00  E=-3.589511D-01
-              MO Center=  3.0D-01, -1.6D+00,  1.7D-01, r^2= 1.8D+00
+ Vector   18  Occ=2.000000D+00  E=-3.631212D-01
+              MO Center=  2.9D-01, -1.6D+00,  1.5D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.574291  6 Cl py                32      0.547378  6 Cl py         
-    28     -0.261369  6 Cl py         
+    36      0.574588  6 Cl py                32      0.547325  6 Cl py         
+    28     -0.261404  6 Cl py         
 
- Vector   19  Occ=0.000000D+00  E= 2.488112D-01
-              MO Center= -1.9D-01,  1.4D+00, -4.0D-02, r^2= 1.8D+00
+ Vector   19  Occ=0.000000D+00  E= 2.335214D-01
+              MO Center= -1.9D-01,  1.4D+00, -4.9D-02, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.736309  1 C  py                20      0.520895  3 H  s          
-    17      0.426621  2 F  py                15     -0.406369  2 F  s          
-     4      0.371162  1 C  py                 9     -0.291692  1 C  pz         
-     7     -0.273298  1 C  px                13      0.254369  2 F  py         
-    18      0.157930  2 F  pz         
+     8      0.713999  1 C  py                17      0.427775  2 F  py         
+    20      0.400818  3 H  s                  4      0.381196  1 C  py         
+    15     -0.381525  2 F  s                 13      0.260050  2 F  py         
+     9     -0.256021  1 C  pz                 7     -0.241343  1 C  px         
+    18      0.152708  2 F  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.088123D-01
-              MO Center= -2.1D-01,  7.4D-01, -3.8D-01, r^2= 3.1D+00
+ Vector   20  Occ=0.000000D+00  E= 3.092966D-01
+              MO Center= -2.6D-01,  7.3D-01, -3.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.213122  1 C  s                 22     -1.290614  4 H  s          
-    24     -1.190817  5 H  s                 20     -0.794619  3 H  s          
-     8     -0.474625  1 C  py                 9     -0.242062  1 C  pz         
-     1     -0.161389  1 C  s          
+     6      2.240439  1 C  s                 22     -1.256310  4 H  s          
+    24     -1.243525  5 H  s                 20     -0.808705  3 H  s          
+     8     -0.481824  1 C  py                 9     -0.211760  1 C  pz         
+     1     -0.159475  1 C  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.591318D-01
-              MO Center= -3.8D-01,  7.5D-01, -4.9D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.580874D-01
+              MO Center= -3.7D-01,  7.3D-01, -5.0D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.471082  5 H  s                 22      1.459348  4 H  s          
-     7     -1.112028  1 C  px                 9      0.783142  1 C  pz         
-     3     -0.262807  1 C  px                20     -0.220167  3 H  s          
-     6      0.183038  1 C  s                  5      0.179000  1 C  pz         
-     8     -0.156732  1 C  py         
+    24     -1.492682  5 H  s                 22      1.480930  4 H  s          
+     7     -1.182947  1 C  px                 9      0.693700  1 C  pz         
+     3     -0.272387  1 C  px                 8     -0.162592  1 C  py         
+     5      0.159954  1 C  pz         
 
- Vector   22  Occ=0.000000D+00  E= 3.787202D-01
-              MO Center=  1.8D-01,  9.5D-01,  6.1D-01, r^2= 2.4D+00
+ Vector   22  Occ=0.000000D+00  E= 3.788232D-01
+              MO Center=  2.6D-01,  9.7D-01,  6.2D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.066955  3 H  s                  9     -1.209441  1 C  pz         
-     7     -0.823603  1 C  px                24     -0.820651  5 H  s          
-     6     -0.658024  1 C  s                 22     -0.502952  4 H  s          
-     8     -0.384263  1 C  py                 5     -0.219563  1 C  pz         
-    15      0.199682  2 F  s                 17     -0.193523  2 F  py         
+    20      2.194212  3 H  s                  9     -1.322882  1 C  pz         
+     7     -0.734320  1 C  px                 6     -0.720421  1 C  s          
+    24     -0.679715  5 H  s                 22     -0.663997  4 H  s          
+     8     -0.356964  1 C  py                 5     -0.230563  1 C  pz         
+    17     -0.158666  2 F  py                15      0.152755  2 F  s          
 
- Vector   23  Occ=0.000000D+00  E= 7.397885D-01
-              MO Center=  3.0D-01, -1.7D+00,  1.5D-01, r^2= 2.5D+00
+ Vector   23  Occ=0.000000D+00  E= 7.353997D-01
+              MO Center=  3.0D-01, -1.7D+00,  1.4D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.745943  6 Cl s                 34     -1.599470  6 Cl s          
-    26     -0.419207  6 Cl s                  6     -0.344686  1 C  s          
-     4     -0.245089  1 C  py                32     -0.196788  6 Cl py         
-    36      0.194479  6 Cl py                 8      0.180233  1 C  py         
-    20      0.161917  3 H  s          
+    30      1.749431  6 Cl s                 34     -1.602259  6 Cl s          
+    26     -0.420140  6 Cl s                  6     -0.357104  1 C  s          
+     4     -0.242927  1 C  py                36      0.178996  6 Cl py         
+    32     -0.177510  6 Cl py                 8      0.175142  1 C  py         
+    20      0.155929  3 H  s          
 
- Vector   24  Occ=0.000000D+00  E= 8.632872D-01
-              MO Center=  1.7D-01, -1.2D+00,  1.1D-01, r^2= 3.1D+00
+ Vector   24  Occ=0.000000D+00  E= 8.568882D-01
+              MO Center=  1.3D-01, -1.1D+00,  3.5D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.091266  6 Cl pz                37     -1.001940  6 Cl pz         
-     9     -0.693451  1 C  pz                29     -0.317690  6 Cl pz         
-    21     -0.282036  4 H  s                 31     -0.265033  6 Cl px         
-     5      0.252459  1 C  pz                35      0.243020  6 Cl px         
-    19      0.213433  3 H  s                 20      0.210446  3 H  s          
+    33      1.044850  6 Cl pz                37     -0.957145  6 Cl pz         
+     9     -0.798836  1 C  pz                20      0.315296  3 H  s          
+    19      0.305785  3 H  s                 29     -0.304363  6 Cl pz         
+     5      0.282890  1 C  pz                 7     -0.270051  1 C  px         
+    31      0.243733  6 Cl px                35     -0.223755  6 Cl px         
 
- Vector   25  Occ=0.000000D+00  E= 8.665755D-01
-              MO Center=  2.6D-01, -1.2D+00,  8.6D-02, r^2= 3.1D+00
+ Vector   25  Occ=0.000000D+00  E= 8.613681D-01
+              MO Center=  2.5D-01, -1.3D+00,  1.1D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.094861  6 Cl px                35     -1.008566  6 Cl px         
-     7     -0.633313  1 C  px                27     -0.318454  6 Cl px         
-    23     -0.282992  5 H  s                  9     -0.245802  1 C  pz         
-    33      0.230541  6 Cl pz                 3      0.222372  1 C  px         
-    24     -0.215379  5 H  s                 20      0.212989  3 H  s          
+    31      1.076153  6 Cl px                35     -0.990251  6 Cl px         
+     7     -0.608709  1 C  px                27     -0.313096  6 Cl px         
+    33     -0.307379  6 Cl pz                37      0.282687  6 Cl pz         
+    23     -0.272431  5 H  s                  3      0.223833  1 C  px         
+    21      0.203142  4 H  s                 32      0.188630  6 Cl py         
 
- Vector   26  Occ=0.000000D+00  E= 8.958662D-01
-              MO Center=  2.1D-01, -1.1D+00,  1.1D-01, r^2= 3.0D+00
+ Vector   26  Occ=0.000000D+00  E= 8.902812D-01
+              MO Center=  2.1D-01, -1.2D+00,  1.0D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.079908  6 Cl py                36     -0.968542  6 Cl py         
-     4     -0.414962  1 C  py                28     -0.315132  6 Cl py         
-     8      0.306036  1 C  py                 6     -0.300054  1 C  s          
-    31     -0.179499  6 Cl px                19      0.169148  3 H  s          
-    35      0.160200  6 Cl px                23      0.155910  5 H  s          
+    32      1.063343  6 Cl py                36     -0.953434  6 Cl py         
+     4     -0.394662  1 C  py                 6     -0.318714  1 C  s          
+    28     -0.310369  6 Cl py                 8      0.286511  1 C  py         
+    31     -0.257740  6 Cl px                35      0.235324  6 Cl px         
+    33     -0.179818  6 Cl pz                37      0.165959  6 Cl pz         
 
- Vector   27  Occ=0.000000D+00  E= 9.436432D-01
-              MO Center= -1.5D-01,  5.5D-01, -2.1D-01, r^2= 3.3D+00
+ Vector   27  Occ=0.000000D+00  E= 9.363067D-01
+              MO Center= -1.3D-01,  4.1D-01, -1.8D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.128566  1 C  pz                 7      0.801996  1 C  px         
-     5     -0.583244  1 C  pz                37     -0.454014  6 Cl pz         
-    33      0.451740  6 Cl pz                19     -0.442159  3 H  s          
-     3     -0.424529  1 C  px                23      0.310455  5 H  s          
-    31      0.280902  6 Cl px                35     -0.282048  6 Cl px         
+     9      1.155416  1 C  pz                 7      0.733389  1 C  px         
+     5     -0.575300  1 C  pz                33      0.498669  6 Cl pz         
+    37     -0.499161  6 Cl pz                19     -0.435319  3 H  s          
+     3     -0.385007  1 C  px                31      0.284711  6 Cl px         
+    35     -0.285289  6 Cl px                23      0.282468  5 H  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.585932D-01
-              MO Center= -9.8D-02,  7.3D-01,  5.5D-02, r^2= 3.1D+00
+ Vector   28  Occ=0.000000D+00  E= 9.512633D-01
+              MO Center= -6.6D-02,  7.0D-01,  4.5D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.050375  1 C  px                 9     -0.743780  1 C  pz         
-     3     -0.586498  1 C  px                21     -0.474341  4 H  s          
-    23      0.427706  5 H  s                  5      0.420527  1 C  pz         
-    35     -0.410735  6 Cl px                31      0.400452  6 Cl px         
-    37      0.301350  6 Cl pz                33     -0.294855  6 Cl pz         
+     7      1.065867  1 C  px                 9     -0.704186  1 C  pz         
+     3     -0.595771  1 C  px                21     -0.465056  4 H  s          
+    23      0.435150  5 H  s                 35     -0.429801  6 Cl px         
+    31      0.420307  6 Cl px                 5      0.389916  1 C  pz         
+    37      0.289141  6 Cl pz                33     -0.283918  6 Cl pz         
 
 
  center of mass
  --------------
- x =   0.14064048 y =   0.15755879 z =   0.28054796
+ x =   0.13252462 y =   0.14529753 z =   0.26052425
 
  moments of inertia (a.u.)
  ------------------
-         918.695193317892         107.852682147715          -0.907043979146
-         107.852682147715          30.610798645144         -13.334099751654
-          -0.907043979146         -13.334099751654         927.885710063493
+         937.821642105678         106.838885588678           0.006059100332
+         106.838885588678          29.474878691996         -18.584985726824
+           0.006059100332         -18.584985726824         946.564773978919
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.28   1.99  0.39  1.50  1.07  1.33
-    2 F    9     9.47   1.98  0.44  2.43  1.55  3.06
-    3 H    1     0.74   0.51  0.22
-    4 H    1     0.77   0.47  0.30
+    1 C    6     6.30   1.99  0.40  1.50  1.07  1.34
+    2 F    9     9.48   1.98  0.44  2.43  1.55  3.07
+    3 H    1     0.73   0.52  0.21
+    4 H    1     0.76   0.48  0.28
     5 H    1     0.76   0.48  0.28
     6 Cl  17    17.97   2.00  1.96  5.91  1.04  2.94  1.00  3.13
 
@@ -41293,19 +36662,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.572889      0.000000      4.322553
-     1   0 1 0      1.741924      0.000000      6.809310
-     1   0 0 1     -0.645305      0.000000      8.919342
+     1   1 0 0     -0.538629      0.000000      4.058993
+     1   0 1 0      1.696293      0.000000      6.390222
+     1   0 0 1     -0.613431      0.000000      8.269297
 
-     2   2 0 0    -20.323079      0.000000     13.231698
-     2   1 1 0      2.599474      0.000000    -51.534109
-     2   1 0 1     -0.050305      0.000000      1.855370
-     2   0 2 0    -41.129275      0.000000    440.786185
-     2   0 1 1     -0.265612      0.000000      6.942866
-     2   0 0 2    -20.150446      0.000000     10.683855
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -20.275565      0.000000     12.722749
+     2   1 1 0      2.627127      0.000000    -51.086986
+     2   1 0 1     -0.033066      0.000000      1.210011
+     2   0 2 0    -41.881395      0.000000    450.037588
+     2   0 1 1     -0.413837      0.000000      9.376965
+     2   0 0 2    -20.074627      0.000000     10.092558
 
                               NWChem Gradients Module
                               -----------------------
@@ -41322,42 +36688,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.344361   2.064059  -0.174132   -0.004582  -0.056866   0.000130
-   2 F      -0.316642   5.023233   0.592208    0.020468   0.041928   0.043568
-   3 H       0.658687   1.871291   1.458986   -0.022538   0.042478  -0.030460
-   4 H       0.711112   1.591929  -1.882540    0.005061  -0.020280  -0.009290
-   5 H      -2.177492   1.178058  -0.206614    0.002824  -0.018226  -0.004398
-   6 Cl      0.590952  -3.260319   0.309672   -0.001234   0.010964   0.000449
+   1 C      -0.320669   2.037720  -0.165611    0.017452  -0.062946   0.015038
+   2 F      -0.326031   5.076317   0.587337    0.017851   0.047579   0.043166
+   3 H       0.646093   1.930443   1.448685   -0.035924   0.042533  -0.051486
+   4 H       0.711573   1.566824  -1.861061    0.000193  -0.018928  -0.003120
+   5 H      -2.160479   1.161770  -0.180587    0.001504  -0.018382  -0.004105
+   6 Cl      0.571771  -3.304823   0.268817   -0.001077   0.010143   0.000506
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.37   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     3
- neb: final energy  -595.72000086928563     
+ neb: final energy  -595.71342942583647     
  neb: running bead                     4
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.34715346    1.84182504   -0.25670651     2.000
+     2   -0.17222667    5.18257704    0.87987456     1.720
+     3    0.56087532    2.02667799    1.33247496     1.300
+     4    0.67942055    1.47057283   -1.96257789     1.300
+     5   -2.21576531    1.06755978   -0.27814335     1.300
+     6    0.61710631   -3.12096128    0.38265963     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     17,     0 )       0
+    2 (     24,     0 )       0
+    3 (     10,     0 )       0
+    4 (     14,     0 )       0
+    5 (     14,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      107
+ molecular surface =    107.374 angstrom**2
+ molecular volume  =     66.224 angstrom**3
+ G(cav/disp)       =      1.397 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -41366,31 +36758,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.35206258    1.84170040   -0.26690045     2.000
-     2   -0.16700253    5.14678019    0.88113992     1.720
-     3    0.57880189    1.99525987    1.35967992     1.300
-     4    0.67009524    1.48630438   -1.98999005     1.300
-     5   -2.23916192    1.08319147   -0.29955345     1.300
-     6    0.63158642   -3.08498488    0.41320507     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   177 )     177
-    2 (     24,   401 )     401
-    3 (      8,    93 )      93
-    4 (     11,   148 )     148
-    5 (     14,   141 )     141
-    6 (     28,   486 )     486
- number of -cosmo- surface points =      103
- molecular surface =     89.974 angstrom**2
- molecular volume  =     55.519 angstrom**3
- G(cav/disp)       =      1.310 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -41426,7 +36793,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at      91.3s
+ Forming initial guess at      91.4s
 
 
  Loading old vectors from job with title :
@@ -41434,7 +36801,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at      91.3s
+ Starting SCF solution at      91.4s
 
 
 
@@ -41447,287 +36814,264 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 104 long, buffer is 103
-rtdb_seq_get: "cosmo:qrawe" is 104 long, buffer is 103
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.925D+04 #integrals = 1.736D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6686530944  2.26D-02  6.68D-03     89.7
-                 2     -595.6687005220  3.68D-04  2.09D-04     89.8
-                 3     -595.6687009154  5.41D-05  2.38D-05     89.8
-                 4     -595.6687009073  8.72D-06  3.12D-06     89.9
-                 5     -595.6687008917  1.13D-06  6.04D-07     90.0
-                 6     -595.6687009395  2.71D-07  1.69D-07     90.0
+                 1     -595.6643740154  1.38D-06  4.13D-07     91.5
+                 2     -595.6643740193  1.12D-07  6.03D-08     91.6
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6687009395
- (electrostatic) solvation energy =       595.6687009395 (******** kcal/mol)
+                 sol phase energy =      -595.6643740193
+ (electrostatic) solvation energy =       595.6643740193 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.668700939550
-      One-electron energy =  -1000.949027848686
-      Two-electron energy =    318.310982696309
- Nuclear repulsion energy =     80.446403027974
-             COSMO energy =      6.522941184853
+         Total SCF energy =   -595.664374019310
+      One-electron energy =  -1000.301197047853
+      Two-electron energy =    317.945793438211
+ Nuclear repulsion energy =     80.117639444062
+             COSMO energy =      6.573390146270
 
-        Time for solution =      0.5s
+        Time for solution =      0.2s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9813
-    2  -26.0007
-    3  -11.2429
-    4  -10.3703
-    5   -7.8333
-    6   -7.8329
-    7   -7.8329
-    8   -1.3919
-    9   -0.9698
-   10   -0.9285
-   11   -0.6466
-   12   -0.6049
-   13   -0.4858
-   14   -0.4853
-   15   -0.4585
-   16   -0.3698
-   17   -0.3694
-   18   -0.3586
-   19    0.1706
-   20    0.3047
-   21    0.3526
-   22    0.3815
-   23    0.7407
-   24    0.8517
-   25    0.8549
-   26    0.9182
-   27    0.9423
-   28    0.9483
+    1 -103.9849
+    2  -25.9990
+    3  -11.2424
+    4  -10.3739
+    5   -7.8368
+    6   -7.8365
+    7   -7.8365
+    8   -1.3898
+    9   -0.9743
+   10   -0.9341
+   11   -0.6527
+   12   -0.6083
+   13   -0.4847
+   14   -0.4846
+   15   -0.4578
+   16   -0.3732
+   17   -0.3729
+   18   -0.3625
+   19    0.1637
+   20    0.3066
+   21    0.3530
+   22    0.3861
+   23    0.7373
+   24    0.8448
+   25    0.8520
+   26    0.9125
+   27    0.9349
+   28    0.9422
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.391943D+00
-              MO Center= -8.9D-02,  2.7D+00,  4.5D-01, r^2= 4.1D-01
+ Vector    8  Occ=2.000000D+00  E=-1.389832D+00
+              MO Center= -9.1D-02,  2.7D+00,  4.5D-01, r^2= 4.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.802407  2 F  s                 10     -0.250585  2 F  s          
-    11      0.237504  2 F  s          
+    15      0.803084  2 F  s                 10     -0.250684  2 F  s          
+    11      0.237516  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-9.698470D-01
-              MO Center=  9.8D-02, -4.1D-01,  6.4D-02, r^2= 2.6D+00
+ Vector    9  Occ=2.000000D+00  E=-9.742706D-01
+              MO Center=  7.8D-02, -3.1D-01,  5.0D-02, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.403633  6 Cl s                  6      0.394358  1 C  s          
-    34      0.390137  6 Cl s                 26     -0.333991  6 Cl s          
-     2      0.153677  1 C  s          
+     6      0.410937  1 C  s                 30      0.387715  6 Cl s          
+    34      0.373698  6 Cl s                 26     -0.320551  6 Cl s          
+     2      0.161791  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.285035D-01
-              MO Center=  7.6D-02, -2.6D-01,  5.4D-02, r^2= 2.9D+00
+ Vector   10  Occ=2.000000D+00  E=-9.341112D-01
+              MO Center=  9.7D-02, -3.8D-01,  6.8D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.444280  1 C  s                 34     -0.409107  6 Cl s          
-    30     -0.381186  6 Cl s                 26      0.324236  6 Cl s          
-     2      0.170862  1 C  s                  1     -0.155323  1 C  s          
+     6      0.426111  1 C  s                 34     -0.423990  6 Cl s          
+    30     -0.397509  6 Cl s                 26      0.337557  6 Cl s          
+     2      0.165531  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.466165D-01
-              MO Center= -1.2D-01,  1.2D+00,  2.6D-02, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-6.527044D-01
+              MO Center= -1.3D-01,  1.1D+00,  1.4D-02, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.332745  1 C  pz                19      0.239301  3 H  s          
-     9      0.237255  1 C  pz                 3      0.184442  1 C  px         
-    17     -0.165046  2 F  py         
+     5      0.336040  1 C  pz                19      0.243232  3 H  s          
+     9      0.234981  1 C  pz                 3      0.188859  1 C  px         
+    17     -0.154704  2 F  py         
 
- Vector   12  Occ=2.000000D+00  E=-6.049397D-01
-              MO Center= -2.7D-01,  9.6D-01, -2.9D-01, r^2= 1.4D+00
+ Vector   12  Occ=2.000000D+00  E=-6.082535D-01
+              MO Center= -2.6D-01,  9.4D-01, -2.9D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.334553  1 C  px                 7      0.266070  1 C  px         
-    21      0.220301  4 H  s                 23     -0.218668  5 H  s          
-     5     -0.196200  1 C  pz                22      0.159448  4 H  s          
-    24     -0.157872  5 H  s                  9     -0.156127  1 C  pz         
+     3      0.336215  1 C  px                 7      0.264116  1 C  px         
+    21      0.223227  4 H  s                 23     -0.219904  5 H  s          
+     5     -0.200592  1 C  pz                22      0.159759  4 H  s          
+     9     -0.157815  1 C  pz                24     -0.157358  5 H  s          
 
- Vector   13  Occ=2.000000D+00  E=-4.858056D-01
-              MO Center= -9.1D-02,  2.5D+00,  4.2D-01, r^2= 9.5D-01
+ Vector   13  Occ=2.000000D+00  E=-4.846987D-01
+              MO Center= -1.2D-01,  2.6D+00,  4.2D-01, r^2= 8.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.500656  2 F  pz                14      0.424803  2 F  pz         
-    16      0.305102  2 F  px                12      0.258913  2 F  px         
-     6     -0.155500  1 C  s          
+    16      0.596074  2 F  px                12      0.505206  2 F  px         
 
- Vector   14  Occ=2.000000D+00  E=-4.853089D-01
-              MO Center= -1.0D-01,  2.6D+00,  4.0D-01, r^2= 8.1D-01
+ Vector   14  Occ=2.000000D+00  E=-4.846130D-01
+              MO Center= -8.2D-02,  2.6D+00,  4.1D-01, r^2= 8.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.512794  2 F  px                12      0.434614  2 F  px         
-    18     -0.312480  2 F  pz                14     -0.264843  2 F  pz         
+    18      0.588898  2 F  pz                14      0.499303  2 F  pz         
 
- Vector   15  Occ=2.000000D+00  E=-4.584646D-01
-              MO Center= -4.7D-02,  1.9D+00,  3.3D-01, r^2= 2.6D+00
+ Vector   15  Occ=2.000000D+00  E=-4.578240D-01
+              MO Center= -5.2D-02,  1.9D+00,  3.3D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.492302  2 F  py                13      0.409365  2 F  py         
-     8     -0.193077  1 C  py                32      0.160857  6 Cl py         
+    17      0.495464  2 F  py                13      0.412271  2 F  py         
+     8     -0.198924  1 C  py                32      0.162914  6 Cl py         
 
- Vector   16  Occ=2.000000D+00  E=-3.698446D-01
-              MO Center=  3.3D-01, -1.6D+00,  2.2D-01, r^2= 1.3D+00
+ Vector   16  Occ=2.000000D+00  E=-3.731686D-01
+              MO Center=  3.2D-01, -1.6D+00,  2.0D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.540854  6 Cl pz                33      0.516847  6 Cl pz         
-    29     -0.246879  6 Cl pz                35      0.207316  6 Cl px         
-    31      0.197937  6 Cl px         
+    37      0.578715  6 Cl pz                33      0.553622  6 Cl pz         
+    29     -0.264379  6 Cl pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.693824D-01
-              MO Center=  3.3D-01, -1.6D+00,  2.2D-01, r^2= 1.3D+00
+ Vector   17  Occ=2.000000D+00  E=-3.728954D-01
+              MO Center=  3.2D-01, -1.6D+00,  2.0D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.536935  6 Cl px                31      0.513853  6 Cl px         
-    27     -0.245344  6 Cl px                37     -0.208032  6 Cl pz         
-    33     -0.199084  6 Cl pz         
+    35      0.574729  6 Cl px                31      0.550170  6 Cl px         
+    27     -0.262678  6 Cl px         
 
- Vector   18  Occ=2.000000D+00  E=-3.585982D-01
-              MO Center=  2.9D-01, -1.1D+00,  2.5D-01, r^2= 3.1D+00
+ Vector   18  Occ=2.000000D+00  E=-3.624992D-01
+              MO Center=  2.8D-01, -1.1D+00,  2.4D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.556387  6 Cl py                32      0.521400  6 Cl py         
-    28     -0.249361  6 Cl py                17     -0.209402  2 F  py         
-    13     -0.166225  2 F  py         
+    36      0.555362  6 Cl py                32      0.520685  6 Cl py         
+    28     -0.249058  6 Cl py                17     -0.209897  2 F  py         
+    13     -0.167054  2 F  py         
 
- Vector   19  Occ=0.000000D+00  E= 1.706406D-01
-              MO Center= -1.9D-01,  1.3D+00, -7.1D-02, r^2= 1.8D+00
+ Vector   19  Occ=0.000000D+00  E= 1.636715D-01
+              MO Center= -1.9D-01,  1.3D+00, -6.9D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.658710  1 C  py                 4      0.416165  1 C  py         
-    17      0.347937  2 F  py                15     -0.252873  2 F  s          
-    13      0.227302  2 F  py                 6      0.176693  1 C  s          
-     7     -0.176328  1 C  px                18      0.174355  2 F  pz         
-    36      0.163913  6 Cl py                 9     -0.154997  1 C  pz         
+     8      0.650306  1 C  py                 4      0.415682  1 C  py         
+    17      0.344251  2 F  py                15     -0.243402  2 F  s          
+    13      0.226423  2 F  py                 6      0.181547  1 C  s          
+     7     -0.177574  1 C  px                18      0.171546  2 F  pz         
+    36      0.161444  6 Cl py                 9     -0.158810  1 C  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.046844D-01
-              MO Center= -3.2D-01,  6.9D-01, -4.6D-01, r^2= 3.1D+00
+ Vector   20  Occ=0.000000D+00  E= 3.065778D-01
+              MO Center= -3.3D-01,  6.8D-01, -4.8D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.178397  1 C  s                 22     -1.279841  4 H  s          
-    24     -1.258371  5 H  s                 20     -0.665625  3 H  s          
-     8     -0.406874  1 C  py                 9     -0.289754  1 C  pz         
-     1     -0.155718  1 C  s          
+     6      2.192824  1 C  s                 22     -1.301839  4 H  s          
+    24     -1.285227  5 H  s                 20     -0.630582  3 H  s          
+     8     -0.423676  1 C  py                 9     -0.312820  1 C  pz         
+     1     -0.153702  1 C  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.525548D-01
-              MO Center= -4.1D-01,  6.9D-01, -5.8D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.530298D-01
+              MO Center= -4.0D-01,  6.8D-01, -5.7D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.496108  4 H  s                 24     -1.499622  5 H  s          
-     7     -1.188868  1 C  px                 9      0.709697  1 C  pz         
-     3     -0.268111  1 C  px                 8     -0.161630  1 C  py         
-     5      0.158995  1 C  pz         
+    22      1.509159  4 H  s                 24     -1.513829  5 H  s          
+     7     -1.196166  1 C  px                 9      0.713530  1 C  pz         
+     3     -0.267380  1 C  px                 8     -0.163500  1 C  py         
+     5      0.158819  1 C  pz         
 
- Vector   22  Occ=0.000000D+00  E= 3.814938D-01
-              MO Center=  2.6D-01,  1.0D+00,  6.5D-01, r^2= 2.3D+00
+ Vector   22  Occ=0.000000D+00  E= 3.861419D-01
+              MO Center=  2.8D-01,  1.0D+00,  6.8D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.309876  3 H  s                  9     -1.352043  1 C  pz         
-     6     -0.790595  1 C  s                  7     -0.764197  1 C  px         
-    24     -0.659224  5 H  s                 22     -0.616898  4 H  s          
-     8     -0.337523  1 C  py                 5     -0.216267  1 C  pz         
+    20      2.416379  3 H  s                  9     -1.370952  1 C  pz         
+     6     -0.908868  1 C  s                  7     -0.775998  1 C  px         
+    24     -0.637405  5 H  s                 22     -0.592260  4 H  s          
+     8     -0.353747  1 C  py                 5     -0.210049  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.406649D-01
-              MO Center=  3.6D-01, -1.7D+00,  2.4D-01, r^2= 2.3D+00
+ Vector   23  Occ=0.000000D+00  E= 7.373165D-01
+              MO Center=  3.5D-01, -1.7D+00,  2.2D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.750818  6 Cl s                 34     -1.604163  6 Cl s          
-    26     -0.419815  6 Cl s                  6     -0.308081  1 C  s          
-    32     -0.255297  6 Cl py                36      0.247417  6 Cl py         
-     4     -0.188592  1 C  py         
+    30      1.753812  6 Cl s                 34     -1.607399  6 Cl s          
+    26     -0.420448  6 Cl s                  6     -0.331430  1 C  s          
+    32     -0.241428  6 Cl py                36      0.235463  6 Cl py         
+     4     -0.188739  1 C  py         
 
- Vector   24  Occ=0.000000D+00  E= 8.517283D-01
-              MO Center=  1.2D-01, -9.4D-01,  7.2D-02, r^2= 3.2D+00
+ Vector   24  Occ=0.000000D+00  E= 8.447611D-01
+              MO Center=  9.7D-02, -8.4D-01,  1.7D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.035880  6 Cl pz                37     -0.938113  6 Cl pz         
-     9     -0.865397  1 C  pz                 5      0.327307  1 C  pz         
-    20      0.313629  3 H  s                 19      0.302634  3 H  s          
-    29     -0.302433  6 Cl pz                21     -0.248249  4 H  s          
-    22     -0.206197  4 H  s                 32      0.199919  6 Cl py         
+    33     -0.948423  6 Cl pz                 9      0.900284  1 C  pz         
+    37      0.855291  6 Cl pz                 7      0.360842  1 C  px         
+    20     -0.357348  3 H  s                 19     -0.345974  3 H  s          
+     5     -0.336495  1 C  pz                31     -0.302155  6 Cl px         
+    29      0.277193  6 Cl pz                35      0.273216  6 Cl px         
 
- Vector   25  Occ=0.000000D+00  E= 8.548848D-01
-              MO Center=  2.6D-01, -1.0D+00,  1.3D-01, r^2= 3.1D+00
+ Vector   25  Occ=0.000000D+00  E= 8.520297D-01
+              MO Center=  2.5D-01, -1.0D+00,  1.5D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.050269  6 Cl px                35     -0.954307  6 Cl px         
-     7     -0.713323  1 C  px                23     -0.308552  5 H  s          
-    27     -0.306357  6 Cl px                 3      0.295431  1 C  px         
-    32      0.211794  6 Cl py                24     -0.207316  5 H  s          
-    21      0.202534  4 H  s                 36     -0.190734  6 Cl py         
+    31      1.001612  6 Cl px                35     -0.910990  6 Cl px         
+     7     -0.680345  1 C  px                33     -0.384206  6 Cl pz         
+    37      0.349714  6 Cl pz                23     -0.295499  5 H  s          
+    27     -0.292099  6 Cl px                 3      0.277732  1 C  px         
+    21      0.248842  4 H  s                  9      0.197107  1 C  pz         
 
- Vector   26  Occ=0.000000D+00  E= 9.181509D-01
-              MO Center=  2.4D-01, -1.1D+00,  1.6D-01, r^2= 2.6D+00
+ Vector   26  Occ=0.000000D+00  E= 9.124677D-01
+              MO Center=  2.3D-01, -1.1D+00,  1.5D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.063759  6 Cl py                36     -0.992375  6 Cl py         
-    31     -0.315672  6 Cl px                28     -0.307435  6 Cl py         
-    35      0.300413  6 Cl px                33     -0.286703  6 Cl pz         
-    37      0.275539  6 Cl pz                 6     -0.263557  1 C  s          
-    19      0.249431  3 H  s                  4     -0.241053  1 C  py         
+    32      1.025220  6 Cl py                36     -0.951384  6 Cl py         
+    33     -0.353803  6 Cl pz                31     -0.347755  6 Cl px         
+    37      0.341364  6 Cl pz                35      0.331458  6 Cl px         
+     6     -0.296082  1 C  s                 28     -0.296657  6 Cl py         
+     9     -0.270866  1 C  pz                19      0.258250  3 H  s          
 
- Vector   27  Occ=0.000000D+00  E= 9.423277D-01
-              MO Center= -1.0D-01,  2.3D-01, -2.1D-01, r^2= 3.5D+00
+ Vector   27  Occ=0.000000D+00  E= 9.348989D-01
+              MO Center= -7.5D-02,  7.0D-02, -1.8D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.087137  1 C  pz                 7      0.810184  1 C  px         
-     5     -0.536322  1 C  pz                37     -0.475896  6 Cl pz         
-    33      0.463590  6 Cl pz                 3     -0.427646  1 C  px         
-    36     -0.418310  6 Cl py                32      0.391945  6 Cl py         
-    19     -0.363015  3 H  s                 23      0.337088  5 H  s          
+     9      1.059507  1 C  pz                 7      0.757692  1 C  px         
+     5     -0.511839  1 C  pz                37     -0.498187  6 Cl pz         
+    36     -0.491313  6 Cl py                33      0.487528  6 Cl pz         
+    32      0.478002  6 Cl py                 3     -0.389499  1 C  px         
+    19     -0.344844  3 H  s                 23      0.326557  5 H  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.482571D-01
-              MO Center= -5.4D-02,  4.4D-01,  5.0D-02, r^2= 3.4D+00
+ Vector   28  Occ=0.000000D+00  E= 9.421548D-01
+              MO Center= -4.7D-02,  4.3D-01,  4.7D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.982339  1 C  px                 9     -0.782770  1 C  pz         
-     3     -0.545765  1 C  px                35     -0.502491  6 Cl px         
-    31      0.480904  6 Cl px                21     -0.457037  4 H  s          
-     5      0.424905  1 C  pz                37      0.387087  6 Cl pz         
-    23      0.382529  5 H  s                 33     -0.373315  6 Cl pz         
+     7      1.001604  1 C  px                 9     -0.746849  1 C  pz         
+     3     -0.553881  1 C  px                35     -0.510902  6 Cl px         
+    31      0.491285  6 Cl px                21     -0.450780  4 H  s          
+     5      0.405147  1 C  pz                23      0.390654  5 H  s          
+    37      0.376722  6 Cl pz                33     -0.364701  6 Cl pz         
 
 
  center of mass
  --------------
- x =   0.19843689 y =   0.24065692 z =   0.39207603
+ x =   0.19072887 y =   0.23230189 z =   0.37833411
 
  moments of inertia (a.u.)
  ------------------
-         897.101141997707          95.816277889368          -2.215492272744
-          95.816277889368          36.007987451843         -28.600462023208
-          -2.215492272744         -28.600462023208         899.279063888004
+         911.836534782776          95.267239788722          -1.500179944713
+          95.267239788722          35.040629219694         -32.647468551012
+          -1.500179944713         -32.647468551012         913.890210327374
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.33   1.99  0.42  1.46  1.10  1.38
+    1 C    6     6.33   1.99  0.42  1.47  1.09  1.37
     2 F    9     9.55   1.98  0.44  2.43  1.56  3.13
-    3 H    1     0.70   0.51  0.19
+    3 H    1     0.70   0.53  0.17
     4 H    1     0.74   0.48  0.26
     5 H    1     0.74   0.48  0.26
     6 Cl  17    17.94   2.00  1.96  5.91  1.05  2.94  0.99  3.10
@@ -41739,19 +37083,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.689464      0.000000      6.131306
-     1   0 1 0      0.947401      0.000000      9.491237
-     1   0 0 1     -1.038117      0.000000     12.423479
+     1   1 0 0     -0.670017      0.000000      5.882377
+     1   0 1 0      0.934920      0.000000      9.202612
+     1   0 0 1     -1.012409      0.000000     11.975599
 
-     2   2 0 0    -20.088899      0.000000     13.573906
-     2   1 1 0      2.369749      0.000000    -45.024093
-     2   1 0 1     -0.123561      0.000000      3.800242
-     2   0 2 0    -43.116248      0.000000    427.909985
-     2   0 1 1     -1.234842      0.000000     15.626274
-     2   0 0 2    -20.210665      0.000000     16.216159
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -20.053673      0.000000     13.149804
+     2   1 1 0      2.360396      0.000000    -44.840592
+     2   1 0 1     -0.117913      0.000000      3.215504
+     2   0 2 0    -43.565527      0.000000    435.082340
+     2   0 1 1     -1.353017      0.000000     17.418237
+     2   0 0 2    -20.195593      0.000000     15.556850
 
                               NWChem Gradients Module
                               -----------------------
@@ -41768,42 +37109,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.352063   1.841700  -0.266900    0.014860  -0.041073   0.016977
-   2 F      -0.167003   5.146780   0.881140    0.019900   0.035269   0.042685
-   3 H       0.578802   1.995260   1.359680   -0.034292   0.033480  -0.051285
-   4 H       0.670095   1.486304  -1.989990   -0.000446  -0.019910  -0.003854
-   5 H      -2.239162   1.083191  -0.299553    0.001364  -0.019439  -0.005042
-   6 Cl      0.631586  -3.084985   0.413205   -0.001386   0.011672   0.000518
+   1 C      -0.347153   1.841825  -0.256707    0.027005  -0.037561   0.038099
+   2 F      -0.172227   5.182577   0.879875    0.018829   0.036212   0.041867
+   3 H       0.560875   2.026678   1.332475   -0.048137   0.029510  -0.075875
+   4 H       0.679421   1.470573  -1.962578   -0.001826  -0.019914   0.000082
+   5 H      -2.215765   1.067560  -0.278143    0.005651  -0.018729  -0.004332
+   6 Cl      0.617106  -3.120961   0.382660   -0.001523   0.010481   0.000159
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
+                 |  CPU   |       0.00   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
+                 |  WALL  |       0.00   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     4
- neb: final energy  -595.66870093954969     
+ neb: final energy  -595.66437401930989     
  neb: running bead                     5
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.36422071    1.62700675   -0.33667467     2.000
+     2   -0.02258569    5.29133442    1.16636177     1.720
+     3    0.46917608    2.14022720    1.20880747     1.300
+     4    0.64864159    1.37803481   -2.05593018     1.300
+     5   -2.26488593    0.97734204   -0.36939049     1.300
+     6    0.65613158   -2.94569328    0.48440790     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     19,     0 )       0
+    2 (     25,     0 )       0
+    3 (      9,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     27,     0 )       0
+ number of -cosmo- surface points =      109
+ molecular surface =    108.843 angstrom**2
+ molecular volume  =     67.261 angstrom**3
+ G(cav/disp)       =      1.404 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -41812,31 +37179,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.35704493    1.57547282   -0.33580544     2.000
-     2   -0.02903517    5.27450571    1.14910007     1.720
-     3    0.48884403    2.14645309    1.24730895     1.300
-     4    0.64737656    1.39923323   -2.07651517     1.300
-     5   -2.28691400    0.99828530   -0.37773825     1.300
-     6    0.65903002   -2.92569871    0.49123080     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   175 )     175
-    2 (     26,   424 )     424
-    3 (      8,    76 )      76
-    4 (     12,   152 )     152
-    5 (     14,   141 )     141
-    6 (     28,   481 )     481
- number of -cosmo- surface points =      109
- molecular surface =     90.308 angstrom**2
- molecular volume  =     55.711 angstrom**3
- G(cav/disp)       =      1.312 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -41872,7 +37214,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at      92.3s
+ Forming initial guess at      91.8s
 
 
  Loading old vectors from job with title :
@@ -41880,7 +37222,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at      92.3s
+ Starting SCF solution at      91.8s
 
 
 
@@ -41894,289 +37236,273 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.900D+04 #integrals = 1.762D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6366144844  3.29D-02  8.63D-03     90.7
-                 2     -595.6367214462  1.74D-03  1.27D-03     90.7
-                 3     -595.6367224795  2.78D-04  2.21D-04     90.8
-                 4     -595.6367226528  4.86D-05  3.69D-05     90.9
-                 5     -595.6367228289  8.23D-06  4.16D-06     91.0
-                 6     -595.6367226181  1.85D-06  9.91D-07     91.0
-                 7     -595.6367226862  3.32D-07  1.48D-07     91.1
+                 1     -595.6316652757  1.73D-06  5.83D-07     91.8
+                 2     -595.6316652739  1.75D-07  1.20D-07     91.9
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6367226862
- (electrostatic) solvation energy =       595.6367226862 (******** kcal/mol)
+                 sol phase energy =      -595.6316652739
+ (electrostatic) solvation energy =       595.6316652739 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.636722686208
-      One-electron energy =  -1000.770448627055
-      Two-electron energy =    318.366978285237
- Nuclear repulsion energy =     80.295610320488
-             COSMO energy =      6.471137335122
+         Total SCF energy =   -595.631665273896
+      One-electron energy =  -1000.350873598303
+      Two-electron energy =    318.108865922054
+ Nuclear repulsion energy =     80.085357905343
+             COSMO energy =      6.524984497010
 
-        Time for solution =      0.6s
+        Time for solution =      0.2s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0030
-    2  -25.9075
+    1 -104.0023
+    2  -25.9161
     3  -11.2522
-    4  -10.3921
-    5   -7.8553
-    6   -7.8543
-    7   -7.8543
-    8   -1.3174
-    9   -0.9937
-   10   -0.9334
-   11   -0.6506
-   12   -0.6193
-   13   -0.4261
-   14   -0.4209
-   15   -0.4147
-   16   -0.3851
-   17   -0.3847
-   18   -0.3535
-   19    0.1255
-   20    0.3001
-   21    0.3481
-   22    0.4041
-   23    0.7386
-   24    0.8311
-   25    0.8377
-   26    0.9241
-   27    0.9416
-   28    0.9443
+    4  -10.3914
+    5   -7.8545
+    6   -7.8537
+    7   -7.8537
+    8   -1.3235
+    9   -0.9951
+   10   -0.9390
+   11   -0.6606
+   12   -0.6214
+   13   -0.4276
+   14   -0.4272
+   15   -0.4202
+   16   -0.3855
+   17   -0.3851
+   18   -0.3576
+   19    0.1204
+   20    0.3020
+   21    0.3480
+   22    0.4084
+   23    0.7364
+   24    0.8286
+   25    0.8381
+   26    0.9223
+   27    0.9340
+   28    0.9355
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.317411D+00
-              MO Center= -1.5D-02,  2.8D+00,  6.0D-01, r^2= 4.1D-01
+ Vector    8  Occ=2.000000D+00  E=-1.323484D+00
+              MO Center= -1.2D-02,  2.8D+00,  6.1D-01, r^2= 4.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.814375  2 F  s                 10     -0.251530  2 F  s          
-    11      0.233290  2 F  s          
+    15      0.813803  2 F  s                 10     -0.251532  2 F  s          
+    11      0.233770  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-9.936866D-01
-              MO Center=  1.2D-01, -5.6D-01,  7.8D-02, r^2= 2.2D+00
+ Vector    9  Occ=2.000000D+00  E=-9.951338D-01
+              MO Center=  9.5D-02, -4.1D-01,  5.7D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.431515  6 Cl s                 34      0.401168  6 Cl s          
-     6      0.375756  1 C  s                 26     -0.353356  6 Cl s          
+    30      0.408019  6 Cl s                  6      0.400920  1 C  s          
+    34      0.379463  6 Cl s                 26     -0.334216  6 Cl s          
+     2      0.157772  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.334385D-01
-              MO Center=  3.6D-02, -1.3D-01,  1.0D-02, r^2= 2.6D+00
+ Vector   10  Occ=2.000000D+00  E=-9.390100D-01
+              MO Center=  7.2D-02, -2.7D-01,  4.5D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.475744  1 C  s                 34     -0.390722  6 Cl s          
-    30     -0.357690  6 Cl s                 26      0.304549  6 Cl s          
-     2      0.187413  1 C  s                  1     -0.166682  1 C  s          
+     6      0.449584  1 C  s                 34     -0.413269  6 Cl s          
+    30     -0.382893  6 Cl s                 26      0.325224  6 Cl s          
+     2      0.179361  1 C  s                  1     -0.158807  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.505806D-01
-              MO Center= -1.2D-01,  9.9D-01,  7.7D-05, r^2= 1.3D+00
+ Vector   11  Occ=2.000000D+00  E=-6.606168D-01
+              MO Center= -1.3D-01,  9.9D-01, -2.3D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.346163  1 C  pz                 9      0.253423  1 C  pz         
-    19      0.253100  3 H  s                  3      0.193419  1 C  px         
+     5      0.349893  1 C  pz                19      0.255171  3 H  s          
+     9      0.249441  1 C  pz                 3      0.193793  1 C  px         
 
- Vector   12  Occ=2.000000D+00  E=-6.193292D-01
-              MO Center= -2.8D-01,  7.5D-01, -3.8D-01, r^2= 1.2D+00
+ Vector   12  Occ=2.000000D+00  E=-6.213639D-01
+              MO Center= -2.8D-01,  7.6D-01, -3.7D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.348787  1 C  px                 7      0.257496  1 C  px         
-    21      0.233292  4 H  s                 23     -0.228510  5 H  s          
-     5     -0.209916  1 C  pz                22      0.164223  4 H  s          
-    24     -0.161372  5 H  s                  9     -0.155335  1 C  pz         
+     3      0.350306  1 C  px                 7      0.257424  1 C  px         
+    21      0.233421  4 H  s                 23     -0.229189  5 H  s          
+     5     -0.209598  1 C  pz                22      0.163539  4 H  s          
+    24     -0.161317  5 H  s                  9     -0.154836  1 C  pz         
 
- Vector   13  Occ=2.000000D+00  E=-4.260579D-01
-              MO Center=  1.0D-01,  7.7D-01,  3.5D-01, r^2= 4.9D+00
+ Vector   13  Occ=2.000000D+00  E=-4.276107D-01
+              MO Center=  6.3D-02,  1.4D+00,  4.3D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.340113  6 Cl py                36      0.312156  6 Cl py         
-    18      0.297581  2 F  pz                14      0.245087  2 F  pz         
-    17      0.240135  2 F  py                 8     -0.219011  1 C  py         
-    13      0.197640  2 F  py                28     -0.161466  6 Cl py         
+    16      0.352490  2 F  px                12      0.290499  2 F  px         
+    18      0.285761  2 F  pz                32      0.273429  6 Cl py         
+    36      0.247363  6 Cl py                14      0.235913  2 F  pz         
+     8     -0.203887  1 C  py                17      0.168794  2 F  py         
 
- Vector   14  Occ=2.000000D+00  E=-4.209416D-01
-              MO Center= -1.7D-02,  2.8D+00,  5.9D-01, r^2= 5.6D-01
+ Vector   14  Occ=2.000000D+00  E=-4.271747D-01
+              MO Center= -9.4D-03,  2.6D+00,  5.9D-01, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.536275  2 F  px                12      0.439767  2 F  px         
-    18     -0.320558  2 F  pz                14     -0.262782  2 F  pz         
+    16      0.457156  2 F  px                18     -0.414111  2 F  pz         
+    12      0.375792  2 F  px                14     -0.340900  2 F  pz         
 
- Vector   15  Occ=2.000000D+00  E=-4.146941D-01
-              MO Center=  8.6D-03,  2.4D+00,  5.5D-01, r^2= 2.0D+00
+ Vector   15  Occ=2.000000D+00  E=-4.201818D-01
+              MO Center=  3.1D-02,  2.0D+00,  5.1D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.392664  2 F  pz                17     -0.331430  2 F  py         
-    14      0.323132  2 F  pz                16      0.287381  2 F  px         
-    13     -0.275199  2 F  py                12      0.236918  2 F  px         
-    20      0.191808  3 H  s                  6     -0.183248  1 C  s          
-    36     -0.150572  6 Cl py         
+    17      0.402930  2 F  py                13      0.334405  2 F  py         
+    18     -0.299675  2 F  pz                14     -0.247763  2 F  pz         
+    16     -0.234924  2 F  px                32      0.207429  6 Cl py         
+    36      0.208400  6 Cl py                12     -0.194401  2 F  px         
+    20     -0.165766  3 H  s                  6      0.157482  1 C  s          
 
- Vector   16  Occ=2.000000D+00  E=-3.851194D-01
-              MO Center=  3.4D-01, -1.5D+00,  2.6D-01, r^2= 1.5D+00
+ Vector   16  Occ=2.000000D+00  E=-3.854881D-01
+              MO Center=  3.4D-01, -1.5D+00,  2.6D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.523129  6 Cl pz                33      0.513797  6 Cl pz         
-    29     -0.243949  6 Cl pz                35      0.216897  6 Cl px         
-    31      0.212493  6 Cl px         
+    37      0.539749  6 Cl pz                33      0.528019  6 Cl pz         
+    29     -0.250922  6 Cl pz                35      0.181272  6 Cl px         
+    31      0.176887  6 Cl px         
 
- Vector   17  Occ=2.000000D+00  E=-3.847170D-01
-              MO Center=  3.4D-01, -1.5D+00,  2.6D-01, r^2= 1.3D+00
+ Vector   17  Occ=2.000000D+00  E=-3.851253D-01
+              MO Center=  3.4D-01, -1.5D+00,  2.5D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.521520  6 Cl px                31      0.513413  6 Cl px         
-    27     -0.243606  6 Cl px                37     -0.223198  6 Cl pz         
-    33     -0.219817  6 Cl pz         
+    35      0.536733  6 Cl px                31      0.525868  6 Cl px         
+    27     -0.249782  6 Cl px                37     -0.186862  6 Cl pz         
+    33     -0.183132  6 Cl pz         
 
- Vector   18  Occ=2.000000D+00  E=-3.535237D-01
-              MO Center=  1.6D-01,  6.2D-01,  4.3D-01, r^2= 5.5D+00
+ Vector   18  Occ=2.000000D+00  E=-3.576007D-01
+              MO Center=  1.8D-01,  4.4D-01,  4.2D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36     -0.431178  6 Cl py                17      0.415975  2 F  py         
-    32     -0.387691  6 Cl py                13      0.332766  2 F  py         
-    28      0.185754  6 Cl py                18      0.167592  2 F  pz         
+    36      0.446359  6 Cl py                32      0.403796  6 Cl py         
+    17     -0.392349  2 F  py                13     -0.314577  2 F  py         
+    28     -0.193497  6 Cl py                18     -0.173007  2 F  pz         
 
- Vector   19  Occ=0.000000D+00  E= 1.255159D-01
-              MO Center= -1.5D-01,  8.6D-01, -9.4D-02, r^2= 2.1D+00
+ Vector   19  Occ=0.000000D+00  E= 1.204062D-01
+              MO Center= -1.6D-01,  9.4D-01, -9.7D-02, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.691742  1 C  py                 4      0.431430  1 C  py         
-    36      0.280300  6 Cl py                17      0.226837  2 F  py         
-    32      0.183572  6 Cl py                 7     -0.159280  1 C  px         
-    13      0.154009  2 F  py         
+     8      0.673962  1 C  py                 4      0.428513  1 C  py         
+    36      0.258557  6 Cl py                17      0.231620  2 F  py         
+    32      0.175831  6 Cl py                 7     -0.166931  1 C  px         
+    13      0.157859  2 F  py                18      0.154229  2 F  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.001183D-01
-              MO Center= -4.0D-01,  6.3D-01, -5.9D-01, r^2= 3.0D+00
+ Vector   20  Occ=0.000000D+00  E= 3.020119D-01
+              MO Center= -4.0D-01,  6.1D-01, -6.0D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.131194  1 C  s                 24     -1.325758  5 H  s          
-    22     -1.318620  4 H  s                 20     -0.441160  3 H  s          
-     9     -0.427090  1 C  pz                 8     -0.242657  1 C  py         
-     7     -0.217187  1 C  px                 1     -0.154405  1 C  s          
+     6      2.136708  1 C  s                 22     -1.344974  4 H  s          
+    24     -1.338677  5 H  s                  9     -0.442517  1 C  pz         
+    20     -0.411262  3 H  s                  8     -0.315250  1 C  py         
+     7     -0.208136  1 C  px                 1     -0.151902  1 C  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.480765D-01
-              MO Center= -4.3D-01,  6.3D-01, -6.5D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.479511D-01
+              MO Center= -4.3D-01,  6.2D-01, -6.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.541512  4 H  s                 24     -1.531563  5 H  s          
-     7     -1.227225  1 C  px                 9      0.724665  1 C  pz         
-     3     -0.263213  1 C  px                 8     -0.163683  1 C  py         
-     5      0.155131  1 C  pz         
+    22      1.538611  4 H  s                 24     -1.538744  5 H  s          
+     7     -1.223413  1 C  px                 9      0.721290  1 C  pz         
+     3     -0.264255  1 C  px                 8     -0.164945  1 C  py         
+     5      0.155550  1 C  pz         
 
- Vector   22  Occ=0.000000D+00  E= 4.040555D-01
-              MO Center=  2.8D-01,  1.1D+00,  6.9D-01, r^2= 2.2D+00
+ Vector   22  Occ=0.000000D+00  E= 4.084211D-01
+              MO Center=  2.9D-01,  1.1D+00,  7.1D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.437987  3 H  s                  9     -1.331461  1 C  pz         
-     6     -0.978978  1 C  s                  7     -0.726640  1 C  px         
-    24     -0.565154  5 H  s                 22     -0.530693  4 H  s          
-     8     -0.474430  1 C  py                 5     -0.200660  1 C  pz         
-    15     -0.178330  2 F  s          
+    20      2.567585  3 H  s                  9     -1.368296  1 C  pz         
+     6     -1.118862  1 C  s                  7     -0.749064  1 C  px         
+    24     -0.549157  5 H  s                 22     -0.512151  4 H  s          
+     8     -0.478369  1 C  py                 5     -0.193051  1 C  pz         
+    15     -0.171955  2 F  s          
 
- Vector   23  Occ=0.000000D+00  E= 7.385788D-01
-              MO Center=  4.1D-01, -1.8D+00,  3.1D-01, r^2= 2.1D+00
+ Vector   23  Occ=0.000000D+00  E= 7.363678D-01
+              MO Center=  4.0D-01, -1.7D+00,  3.1D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.742711  6 Cl s                 34     -1.612205  6 Cl s          
-    26     -0.413811  6 Cl s                 32     -0.324924  6 Cl py         
-    36      0.294081  6 Cl py                 6     -0.254779  1 C  s          
+    30      1.746200  6 Cl s                 34     -1.611830  6 Cl s          
+    26     -0.415485  6 Cl s                 32     -0.305850  6 Cl py         
+     6     -0.292728  1 C  s                 36      0.282066  6 Cl py         
 
- Vector   24  Occ=0.000000D+00  E= 8.310643D-01
-              MO Center=  1.5D-01, -8.8D-01,  8.2D-02, r^2= 3.0D+00
+ Vector   24  Occ=0.000000D+00  E= 8.285684D-01
+              MO Center=  1.2D-01, -7.9D-01,  4.9D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.939045  6 Cl pz                37     -0.832719  6 Cl pz         
-     9     -0.781472  1 C  pz                31      0.340921  6 Cl px         
-    19      0.330490  3 H  s                  5      0.324134  1 C  pz         
-     7     -0.313701  1 C  px                35     -0.301933  6 Cl px         
-    32      0.299358  6 Cl py                29     -0.274963  6 Cl pz         
+    33     -0.902733  6 Cl pz                 9      0.859041  1 C  pz         
+    37      0.799142  6 Cl pz                 7      0.363534  1 C  px         
+    19     -0.354369  3 H  s                  5     -0.339917  1 C  pz         
+    31     -0.339508  6 Cl px                20     -0.325680  3 H  s          
+    32     -0.312296  6 Cl py                35      0.300340  6 Cl px         
 
- Vector   25  Occ=0.000000D+00  E= 8.376834D-01
-              MO Center=  2.5D-01, -9.1D-01,  1.8D-01, r^2= 3.0D+00
+ Vector   25  Occ=0.000000D+00  E= 8.380783D-01
+              MO Center=  2.5D-01, -8.8D-01,  1.7D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.972131  6 Cl px                35     -0.870678  6 Cl px         
-     7     -0.664345  1 C  px                33     -0.408497  6 Cl pz         
-    37      0.367018  6 Cl pz                 3      0.296581  1 C  px         
-    23     -0.291597  5 H  s                 27     -0.284007  6 Cl px         
-    21      0.259577  4 H  s                  9      0.252852  1 C  pz         
+    31      0.959282  6 Cl px                35     -0.861494  6 Cl px         
+     7     -0.686930  1 C  px                33     -0.423284  6 Cl pz         
+    37      0.381223  6 Cl pz                 3      0.298131  1 C  px         
+    23     -0.296225  5 H  s                 27     -0.280178  6 Cl px         
+     9      0.267402  1 C  pz                21      0.268597  4 H  s          
 
- Vector   26  Occ=0.000000D+00  E= 9.241355D-01
-              MO Center=  2.0D-01, -1.0D+00,  1.2D-01, r^2= 2.9D+00
+ Vector   26  Occ=0.000000D+00  E= 9.223352D-01
+              MO Center=  2.4D-01, -1.1D+00,  1.6D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36     -1.156703  6 Cl py                32      1.102667  6 Cl py         
-    34     -0.502519  6 Cl s                 30      0.459168  6 Cl s          
-     8     -0.327834  1 C  py                28     -0.312278  6 Cl py         
-    21      0.289759  4 H  s                 23      0.278474  5 H  s          
-    35      0.279637  6 Cl px                31     -0.270066  6 Cl px         
+    36     -1.061194  6 Cl py                32      1.044769  6 Cl py         
+    34     -0.414959  6 Cl s                 30      0.392630  6 Cl s          
+    35      0.374936  6 Cl px                31     -0.368004  6 Cl px         
+    37      0.358833  6 Cl pz                33     -0.352648  6 Cl pz         
+     8     -0.316779  1 C  py                28     -0.297415  6 Cl py         
 
- Vector   27  Occ=0.000000D+00  E= 9.415580D-01
-              MO Center=  8.1D-02,  2.7D-01, -3.5D-02, r^2= 3.4D+00
+ Vector   27  Occ=0.000000D+00  E= 9.340481D-01
+              MO Center=  3.1D-02,  1.3D-01, -1.7D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.302065  1 C  px                 3     -0.684786  1 C  px         
-    35     -0.684300  6 Cl px                31      0.630034  6 Cl px         
-    23      0.469359  5 H  s                 21     -0.295400  4 H  s          
-     8      0.230916  1 C  py                24      0.181381  5 H  s          
-    27     -0.175685  6 Cl px                19     -0.150391  3 H  s          
+     7      1.179308  1 C  px                 3     -0.614734  1 C  px         
+     9      0.601957  1 C  pz                35     -0.565820  6 Cl px         
+    31      0.532107  6 Cl px                23      0.462174  5 H  s          
+    36     -0.419403  6 Cl py                32      0.373849  6 Cl py         
+    19     -0.278885  3 H  s                  5     -0.273722  1 C  pz         
 
- Vector   28  Occ=0.000000D+00  E= 9.443072D-01
-              MO Center= -1.8D-01,  9.3D-02, -8.1D-02, r^2= 3.4D+00
+ Vector   28  Occ=0.000000D+00  E= 9.355454D-01
+              MO Center= -1.3D-01,  1.8D-01,  3.9D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.372197  1 C  pz                37     -0.719714  6 Cl pz         
-     5     -0.694870  1 C  pz                33      0.669136  6 Cl pz         
-    19     -0.383298  3 H  s                 21      0.354532  4 H  s          
-    20     -0.242537  3 H  s                  7      0.205874  1 C  px         
-    22      0.197938  4 H  s                 29     -0.186933  6 Cl pz         
+     9      1.202433  1 C  pz                37     -0.632962  6 Cl pz         
+     5     -0.609767  1 C  pz                33      0.595581  6 Cl pz         
+     7     -0.517152  1 C  px                21      0.482964  4 H  s          
+    35      0.325366  6 Cl px                31     -0.296709  6 Cl px         
+     3      0.280107  1 C  px                19     -0.206691  3 H  s          
 
 
  center of mass
  --------------
- x =   0.24712979 y =   0.30995546 z =   0.48938151
+ x =   0.24624154 y =   0.31271225 z =   0.49038572
 
  moments of inertia (a.u.)
  ------------------
-         883.056775743396          82.699042953324          -3.912102255523
-          82.699042953324          42.866156566824         -47.467413643462
-          -3.912102255523         -47.467413643462         877.098848623172
+         892.552530256153          82.598541345747          -3.825244190974
+          82.598541345747          42.978866142356         -49.588312584370
+          -3.825244190974         -49.588312584370         886.150552858659
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.36   1.99  0.44  1.43  1.12  1.38
-    2 F    9     9.70   1.98  0.43  2.45  1.57  3.26
-    3 H    1     0.66   0.49  0.17
+    1 C    6     6.35   1.99  0.44  1.45  1.11  1.36
+    2 F    9     9.68   1.98  0.43  2.45  1.57  3.25
+    3 H    1     0.67   0.51  0.16
     4 H    1     0.72   0.48  0.24
     5 H    1     0.72   0.48  0.24
-    6 Cl  17    17.84   2.00  1.96  5.91  1.06  2.94  0.97  3.01
+    6 Cl  17    17.86   2.00  1.96  5.91  1.06  2.94  0.98  3.02
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -42185,19 +37511,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.776762      0.000000      7.649231
-     1   0 1 0     -0.346552      0.000000     11.730482
-     1   0 0 1     -1.486060      0.000000     15.471047
+     1   1 0 0     -0.794324      0.000000      7.618573
+     1   0 1 0     -0.216846      0.000000     11.802869
+     1   0 0 1     -1.492286      0.000000     15.495629
 
-     2   2 0 0    -19.768547      0.000000     14.043964
-     2   1 1 0      1.726789      0.000000    -37.859379
-     2   1 0 1     -0.239338      0.000000      6.051923
-     2   0 2 0    -46.310845      0.000000    418.353190
-     2   0 1 1     -3.183412      0.000000     26.336484
-     2   0 0 2    -20.527462      0.000000     22.673082
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -19.784484      0.000000     13.889749
+     2   1 1 0      1.720436      0.000000    -37.803648
+     2   1 0 1     -0.253714      0.000000      5.972065
+     2   0 2 0    -46.253480      0.000000    422.812486
+     2   0 1 1     -3.184947      0.000000     27.393228
+     2   0 0 2    -20.570360      0.000000     22.737278
 
                               NWChem Gradients Module
                               -----------------------
@@ -42214,42 +37537,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.357045   1.575473  -0.335805    0.013713   0.013738   0.028031
-   2 F      -0.029035   5.274506   1.149100    0.010695   0.012467   0.021871
-   3 H       0.488844   2.146453   1.247309   -0.029009  -0.001143  -0.050865
-   4 H       0.647377   1.399233  -2.076515   -0.000964  -0.013811   0.001702
-   5 H      -2.286914   0.998285  -0.377738    0.005353  -0.013458  -0.002391
-   6 Cl      0.659030  -2.925699   0.491231    0.000212   0.002209   0.001653
+   1 C      -0.364221   1.627007  -0.336675    0.027855   0.021381   0.054743
+   2 F      -0.022586   5.291334   1.166362    0.011819   0.014208   0.023561
+   3 H       0.469176   2.140227   1.208807   -0.046026  -0.007397  -0.081632
+   4 H       0.648642   1.378035  -2.055930   -0.002600  -0.016880   0.004730
+   5 H      -2.264886   0.977342  -0.369390    0.009397  -0.015418  -0.002217
+   6 Cl      0.656132  -2.945693   0.484408   -0.000444   0.004107   0.000816
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     5
- neb: final energy  -595.63672268620758     
+ neb: final energy  -595.63166527389592     
  neb: running bead                     6
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.37847931    1.42560513   -0.40661119     2.000
+     2    0.13138766    5.38535156    1.45587804     1.720
+     3    0.36916567    2.25193294    1.06988312     1.300
+     4    0.61441120    1.28090767   -2.14566674     1.300
+     5   -2.30870165    0.88379977   -0.46288952     1.300
+     6    0.69447340   -2.75934465    0.58698829     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     19,     0 )       0
+    2 (     25,     0 )       0
+    3 (      8,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     27,     0 )       0
+ number of -cosmo- surface points =      108
+ molecular surface =    107.971 angstrom**2
+ molecular volume  =     66.906 angstrom**3
+ G(cav/disp)       =      1.400 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -42258,31 +37607,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.35695528    1.33910877   -0.38936699     2.000
-     2    0.11851165    5.37134782    1.42675364     1.720
-     3    0.38177941    2.28752349    1.10364095     1.300
-     4    0.61689526    1.30371406   -2.15552617     1.300
-     5   -2.32445009    0.90828819   -0.46245250     1.300
-     6    0.68647556   -2.74173091    0.57453203     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   177 )     177
-    2 (     26,   445 )     445
-    3 (      7,    44 )      44
-    4 (     14,   160 )     160
-    5 (     14,   149 )     149
-    6 (     28,   475 )     475
- number of -cosmo- surface points =      110
- molecular surface =     90.659 angstrom**2
- molecular volume  =     55.947 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -42318,7 +37642,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at      93.4s
+ Forming initial guess at      92.1s
 
 
  Loading old vectors from job with title :
@@ -42326,7 +37650,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at      93.4s
+ Starting SCF solution at      92.2s
 
 
 
@@ -42340,289 +37664,271 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.895D+04 #integrals = 1.777D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6343698052  5.12D-02  1.70D-02     91.7
-                 2     -595.6346689822  3.37D-03  2.09D-03     91.8
-                 3     -595.6346743306  6.72D-04  4.78D-04     91.9
-                 4     -595.6346746297  1.37D-04  9.91D-05     92.0
-                 5     -595.6346747929  2.68D-05  1.94D-05     92.1
-                 6     -595.6346747430  5.54D-06  3.83D-06     92.2
-                 7     -595.6346748059  2.26D-07  1.05D-07     92.2
+                 1     -595.6262375200  1.83D-06  6.73D-07     92.2
+                 2     -595.6262375310  1.34D-07  8.17D-08     92.3
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6346748059
- (electrostatic) solvation energy =       595.6346748059 (******** kcal/mol)
+                 sol phase energy =      -595.6262375310
+ (electrostatic) solvation energy =       595.6262375310 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.634674805932
-      One-electron energy =  -1002.053934171674
-      Two-electron energy =    319.023822422982
- Nuclear repulsion energy =     80.968224985907
-             COSMO energy =      6.427211956853
+         Total SCF energy =   -595.626237531023
+      One-electron energy =  -1001.202082272421
+      Two-electron energy =    318.576444314884
+ Nuclear repulsion energy =     80.512349636685
+             COSMO energy =      6.487050789829
 
-        Time for solution =      0.6s
+        Time for solution =      0.2s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0336
-    2  -25.8450
-    3  -11.2406
-    4  -10.4232
-    5   -7.8865
-    6   -7.8848
-    7   -7.8848
-    8   -1.2698
-    9   -1.0221
-   10   -0.9296
-   11   -0.6355
-   12   -0.6160
-   13   -0.4324
-   14   -0.4071
-   15   -0.4058
-   16   -0.3748
-   17   -0.3702
-   18   -0.3412
-   19    0.1212
-   20    0.3014
-   21    0.3470
-   22    0.4471
-   23    0.7344
-   24    0.8155
-   25    0.8237
-   26    0.9056
-   27    0.9443
-   28    0.9526
+    1 -104.0282
+    2  -25.8504
+    3  -11.2471
+    4  -10.4176
+    5   -7.8809
+    6   -7.8794
+    7   -7.8794
+    8   -1.2736
+    9   -1.0193
+   10   -0.9392
+   11   -0.6542
+   12   -0.6238
+   13   -0.4264
+   14   -0.4040
+   15   -0.4029
+   16   -0.3790
+   17   -0.3742
+   18   -0.3453
+   19    0.1093
+   20    0.3008
+   21    0.3458
+   22    0.4460
+   23    0.7329
+   24    0.8150
+   25    0.8254
+   26    0.9095
+   27    0.9340
+   28    0.9386
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.269775D+00
-              MO Center=  6.3D-02,  2.8D+00,  7.5D-01, r^2= 4.0D-01
+ Vector    8  Occ=2.000000D+00  E=-1.273582D+00
+              MO Center=  6.9D-02,  2.8D+00,  7.6D-01, r^2= 4.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.820088  2 F  s                 10     -0.251889  2 F  s          
-    11      0.230125  2 F  s          
+    15      0.820296  2 F  s                 10     -0.251927  2 F  s          
+    11      0.230336  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.022137D+00
-              MO Center=  1.9D-01, -7.9D-01,  1.4D-01, r^2= 1.8D+00
+ Vector    9  Occ=2.000000D+00  E=-1.019257D+00
+              MO Center=  1.6D-01, -6.5D-01,  1.1D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.480359  6 Cl s                 34      0.429879  6 Cl s          
-    26     -0.389499  6 Cl s                  6      0.328088  1 C  s          
+    30      0.455132  6 Cl s                 34      0.409468  6 Cl s          
+    26     -0.369642  6 Cl s                  6      0.362235  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.295895D-01
-              MO Center= -4.0D-02,  1.2D-01, -7.1D-02, r^2= 2.3D+00
+ Vector   10  Occ=2.000000D+00  E=-9.391832D-01
+              MO Center=  1.7D-03, -1.5D-02, -2.4D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.537517  1 C  s                 34     -0.342920  6 Cl s          
-    30     -0.305349  6 Cl s                 26      0.259257  6 Cl s          
-     2      0.199203  1 C  s                  1     -0.182426  1 C  s          
+     6      0.508301  1 C  s                 34     -0.371348  6 Cl s          
+    30     -0.338160  6 Cl s                 26      0.286431  6 Cl s          
+     2      0.194566  1 C  s                  1     -0.175148  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.355145D-01
-              MO Center= -1.2D-01,  9.0D-01, -2.3D-02, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-6.541580D-01
+              MO Center= -1.4D-01,  9.0D-01, -5.4D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.336207  1 C  pz                 9      0.261008  1 C  pz         
-    19      0.250318  3 H  s                  3      0.182369  1 C  px         
-     4      0.154412  1 C  py         
+     5      0.343469  1 C  pz                 9      0.257850  1 C  pz         
+    19      0.255181  3 H  s                  3      0.187123  1 C  px         
+     4      0.157321  1 C  py         
 
- Vector   12  Occ=2.000000D+00  E=-6.159524D-01
-              MO Center= -2.9D-01,  6.3D-01, -4.1D-01, r^2= 1.2D+00
+ Vector   12  Occ=2.000000D+00  E=-6.237658D-01
+              MO Center= -2.9D-01,  6.6D-01, -4.2D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.345305  1 C  px                 7      0.257446  1 C  px         
-    21      0.232066  4 H  s                 23     -0.226860  5 H  s          
-     5     -0.207420  1 C  pz                22      0.165876  4 H  s          
-    24     -0.163744  5 H  s                  9     -0.155986  1 C  pz         
+     3      0.348861  1 C  px                 7      0.256190  1 C  px         
+    21      0.234223  4 H  s                 23     -0.228183  5 H  s          
+     5     -0.210511  1 C  pz                22      0.163333  4 H  s          
+    24     -0.161007  5 H  s                  9     -0.156164  1 C  pz         
 
- Vector   13  Occ=2.000000D+00  E=-4.323621D-01
-              MO Center=  2.3D-01, -6.2D-01,  2.6D-01, r^2= 3.4D+00
+ Vector   13  Occ=2.000000D+00  E=-4.264385D-01
+              MO Center=  2.4D-01, -5.7D-01,  2.8D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.466498  6 Cl py                36      0.432826  6 Cl py         
-    28     -0.221909  6 Cl py                 8     -0.179460  1 C  py         
-    17      0.158009  2 F  py         
+    32      0.463219  6 Cl py                36      0.437666  6 Cl py         
+    28     -0.220472  6 Cl py                 8     -0.176370  1 C  py         
+    17      0.166995  2 F  py         
 
- Vector   14  Occ=2.000000D+00  E=-4.071383D-01
-              MO Center=  3.6D-01, -1.4D+00,  3.1D-01, r^2= 1.5D+00
+ Vector   14  Occ=2.000000D+00  E=-4.040131D-01
+              MO Center=  3.6D-01, -1.4D+00,  3.2D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.498464  6 Cl pz                37      0.485918  6 Cl pz         
-    31      0.259400  6 Cl px                35      0.252941  6 Cl px         
-    29     -0.234569  6 Cl pz         
+    33      0.504585  6 Cl pz                37      0.497348  6 Cl pz         
+    31      0.241313  6 Cl px                29     -0.237988  6 Cl pz         
+    35      0.237866  6 Cl px         
 
- Vector   15  Occ=2.000000D+00  E=-4.057639D-01
-              MO Center=  3.5D-01, -1.4D+00,  2.9D-01, r^2= 1.4D+00
+ Vector   15  Occ=2.000000D+00  E=-4.028538D-01
+              MO Center=  3.6D-01, -1.4D+00,  3.0D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.501764  6 Cl px                35      0.489237  6 Cl px         
-    33     -0.272660  6 Cl pz                37     -0.265851  6 Cl pz         
-    27     -0.235930  6 Cl px         
+    31      0.507230  6 Cl px                35      0.499652  6 Cl px         
+    33     -0.254894  6 Cl pz                37     -0.251207  6 Cl pz         
+    27     -0.239051  6 Cl px         
 
- Vector   16  Occ=2.000000D+00  E=-3.748359D-01
-              MO Center=  6.1D-02,  2.8D+00,  7.5D-01, r^2= 4.9D-01
+ Vector   16  Occ=2.000000D+00  E=-3.789965D-01
+              MO Center=  6.9D-02,  2.8D+00,  7.6D-01, r^2= 5.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.549992  2 F  px                12      0.440667  2 F  px         
-    18     -0.316689  2 F  pz                14     -0.253763  2 F  pz         
+    16      0.554010  2 F  px                12      0.444479  2 F  px         
+    18     -0.307688  2 F  pz                14     -0.247063  2 F  pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.702483D-01
-              MO Center=  6.8D-02,  2.7D+00,  7.4D-01, r^2= 8.7D-01
+ Vector   17  Occ=2.000000D+00  E=-3.742371D-01
+              MO Center=  7.5D-02,  2.7D+00,  7.5D-01, r^2= 8.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.499635  2 F  pz                14      0.398822  2 F  pz         
-    16      0.315224  2 F  px                12      0.253086  2 F  px         
-    20      0.234606  3 H  s                 17     -0.192535  2 F  py         
-     6     -0.179945  1 C  s                 13     -0.163891  2 F  py         
+    18      0.482649  2 F  pz                14      0.385817  2 F  pz         
+    16      0.301308  2 F  px                20      0.251253  3 H  s          
+    17     -0.244805  2 F  py                12      0.242245  2 F  px         
+    13     -0.206025  2 F  py                 6     -0.198415  1 C  s          
 
- Vector   18  Occ=2.000000D+00  E=-3.412396D-01
-              MO Center=  9.9D-02,  2.1D+00,  6.5D-01, r^2= 3.0D+00
+ Vector   18  Occ=2.000000D+00  E=-3.453026D-01
+              MO Center=  1.1D-01,  2.0D+00,  6.6D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.536608  2 F  py                13      0.431523  2 F  py         
-    36     -0.248516  6 Cl py                 6      0.221823  1 C  s          
-    32     -0.212363  6 Cl py                18      0.196360  2 F  pz         
-     9      0.157795  1 C  pz                14      0.154950  2 F  pz         
+    17      0.515750  2 F  py                13      0.414839  2 F  py         
+    36     -0.264832  6 Cl py                18      0.233072  2 F  pz         
+    32     -0.228059  6 Cl py                 6      0.197583  1 C  s          
+    14      0.184080  2 F  pz         
 
- Vector   19  Occ=0.000000D+00  E= 1.211721D-01
-              MO Center= -9.0D-02,  4.0D-01, -9.7D-02, r^2= 2.3D+00
+ Vector   19  Occ=0.000000D+00  E= 1.093096D-01
+              MO Center= -1.2D-01,  5.3D-01, -1.2D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.747473  1 C  py                36      0.425390  6 Cl py         
-     4      0.405330  1 C  py                32      0.239781  6 Cl py         
-     6     -0.211651  1 C  s                  7     -0.177732  1 C  px         
-    34      0.173820  6 Cl s          
+     8      0.724406  1 C  py                 4      0.409275  1 C  py         
+    36      0.379982  6 Cl py                32      0.225844  6 Cl py         
+     7     -0.184392  1 C  px                 9     -0.153057  1 C  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.013927D-01
-              MO Center= -4.5D-01,  5.8D-01, -6.6D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 3.008274D-01
+              MO Center= -4.4D-01,  5.6D-01, -6.8D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.080438  1 C  s                 24     -1.367000  5 H  s          
-    22     -1.339898  4 H  s                  9     -0.544684  1 C  pz         
-     7     -0.312140  1 C  px                20     -0.298713  3 H  s          
-     1     -0.150186  1 C  s          
+     6      2.092968  1 C  s                 24     -1.371928  5 H  s          
+    22     -1.362519  4 H  s                  9     -0.538873  1 C  pz         
+     7     -0.283563  1 C  px                20     -0.277021  3 H  s          
+     8     -0.222758  1 C  py         
 
- Vector   21  Occ=0.000000D+00  E= 3.469816D-01
-              MO Center= -4.3D-01,  5.9D-01, -6.9D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.457551D-01
+              MO Center= -4.4D-01,  5.7D-01, -6.9D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.551780  4 H  s                 24     -1.528599  5 H  s          
-     7     -1.245060  1 C  px                 9      0.727071  1 C  pz         
-     3     -0.256769  1 C  px                 8     -0.165601  1 C  py         
-     5      0.150600  1 C  pz         
+    22      1.552458  4 H  s                 24     -1.543457  5 H  s          
+     7     -1.242698  1 C  px                 9      0.725271  1 C  pz         
+     3     -0.259121  1 C  px                 8     -0.165736  1 C  py         
+     5      0.151352  1 C  pz         
 
- Vector   22  Occ=0.000000D+00  E= 4.470628D-01
-              MO Center=  2.4D-01,  1.2D+00,  6.5D-01, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 4.459717D-01
+              MO Center=  2.5D-01,  1.2D+00,  6.6D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.496252  3 H  s                  9     -1.253045  1 C  pz         
-     6     -1.136124  1 C  s                  8     -0.696955  1 C  py         
-     7     -0.637979  1 C  px                24     -0.455423  5 H  s          
-    22     -0.437937  4 H  s                 15     -0.310249  2 F  s          
-    17      0.274211  2 F  py                 5     -0.192016  1 C  pz         
+    20      2.641513  3 H  s                  9     -1.325136  1 C  pz         
+     6     -1.257569  1 C  s                  7     -0.687050  1 C  px         
+     8     -0.683082  1 C  py                24     -0.474713  5 H  s          
+    22     -0.447607  4 H  s                 15     -0.291402  2 F  s          
+    17      0.258664  2 F  py                 5     -0.183555  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.344215D-01
-              MO Center=  4.5D-01, -1.7D+00,  3.8D-01, r^2= 2.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.329455D-01
+              MO Center=  4.5D-01, -1.7D+00,  3.9D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.723187  6 Cl s                 34     -1.627566  6 Cl s          
-    26     -0.402063  6 Cl s                 32     -0.397179  6 Cl py         
-    36      0.325717  6 Cl py                 6     -0.215157  1 C  s          
+    30      1.730236  6 Cl s                 34     -1.621762  6 Cl s          
+    26     -0.406124  6 Cl s                 32     -0.367651  6 Cl py         
+    36      0.313960  6 Cl py                 6     -0.258795  1 C  s          
 
- Vector   24  Occ=0.000000D+00  E= 8.154878D-01
-              MO Center=  2.2D-01, -9.3D-01,  1.8D-01, r^2= 2.7D+00
+ Vector   24  Occ=0.000000D+00  E= 8.149822D-01
+              MO Center=  1.8D-01, -8.4D-01,  1.4D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.925445  6 Cl pz                37     -0.813237  6 Cl pz         
-     9     -0.574138  1 C  pz                32      0.389345  6 Cl py         
-    31      0.387089  6 Cl px                36     -0.368238  6 Cl py         
-    35     -0.336363  6 Cl px                19      0.314747  3 H  s          
-     8     -0.284422  1 C  py                 5      0.278331  1 C  pz         
+    33      0.897856  6 Cl pz                37     -0.785232  6 Cl pz         
+     9     -0.704633  1 C  pz                32      0.395425  6 Cl py         
+    36     -0.366493  6 Cl py                31      0.351600  6 Cl px         
+    19      0.341359  3 H  s                  8     -0.336104  1 C  py         
+     5      0.304947  1 C  pz                35     -0.304227  6 Cl px         
 
- Vector   25  Occ=0.000000D+00  E= 8.236887D-01
-              MO Center=  2.8D-01, -9.8D-01,  2.2D-01, r^2= 2.6D+00
+ Vector   25  Occ=0.000000D+00  E= 8.253935D-01
+              MO Center=  2.7D-01, -9.2D-01,  2.2D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.979867  6 Cl px                35     -0.878109  6 Cl px         
-     7     -0.523921  1 C  px                33     -0.475131  6 Cl pz         
-    37      0.428192  6 Cl pz                27     -0.285436  6 Cl px         
-     3      0.256699  1 C  px                23     -0.256144  5 H  s          
-     9      0.248240  1 C  pz                21      0.244596  4 H  s          
+    31      0.969573  6 Cl px                35     -0.868076  6 Cl px         
+     7     -0.595798  1 C  px                33     -0.452234  6 Cl pz         
+    37      0.407358  6 Cl pz                27     -0.282699  6 Cl px         
+     3      0.275389  1 C  px                23     -0.272525  5 H  s          
+     9      0.260418  1 C  pz                21      0.255217  4 H  s          
 
- Vector   26  Occ=0.000000D+00  E= 9.056166D-01
-              MO Center=  1.4D-01, -7.2D-01,  7.3D-02, r^2= 3.3D+00
+ Vector   26  Occ=0.000000D+00  E= 9.094970D-01
+              MO Center=  1.6D-01, -7.7D-01,  9.7D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.217669  6 Cl py                32     -0.992476  6 Cl py         
-    34      0.827279  6 Cl s                  8      0.665083  1 C  py         
-    30     -0.657450  6 Cl s                 35     -0.355370  6 Cl px         
-    37     -0.322581  6 Cl pz                31      0.300721  6 Cl px         
-    21     -0.279722  4 H  s                 28      0.275957  6 Cl py         
+    36      1.156504  6 Cl py                32     -0.989389  6 Cl py         
+    34      0.721795  6 Cl s                  8      0.613843  1 C  py         
+    30     -0.595847  6 Cl s                 35     -0.376141  6 Cl px         
+    37     -0.377399  6 Cl pz                33      0.338077  6 Cl pz         
+    31      0.332934  6 Cl px                28      0.276518  6 Cl py         
 
- Vector   27  Occ=0.000000D+00  E= 9.443282D-01
-              MO Center=  1.7D-02,  3.0D-01,  2.3D-02, r^2= 3.1D+00
+ Vector   27  Occ=0.000000D+00  E= 9.340074D-01
+              MO Center=  1.3D-02,  2.9D-01,  1.7D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.250962  1 C  px                 3     -0.642983  1 C  px         
-    35     -0.618232  6 Cl px                 9     -0.572112  1 C  pz         
-    31      0.514550  6 Cl px                23      0.454633  5 H  s          
-    21     -0.404108  4 H  s                  5      0.296241  1 C  pz         
-    37      0.293432  6 Cl pz                33     -0.245627  6 Cl pz         
+     7      1.217701  1 C  px                 3     -0.629402  1 C  px         
+    35     -0.629496  6 Cl px                 9     -0.544239  1 C  pz         
+    31      0.545387  6 Cl px                23      0.446875  5 H  s          
+    21     -0.392811  4 H  s                 37      0.298159  6 Cl pz         
+     5      0.287230  1 C  pz                33     -0.259646  6 Cl pz         
 
- Vector   28  Occ=0.000000D+00  E= 9.525713D-01
-              MO Center= -1.3D-01,  6.7D-02, -1.8D-01, r^2= 3.1D+00
+ Vector   28  Occ=0.000000D+00  E= 9.386339D-01
+              MO Center= -1.1D-01,  4.5D-02, -1.6D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.299834  1 C  pz                 5     -0.664936  1 C  pz         
-    37     -0.662497  6 Cl pz                 7      0.559835  1 C  px         
-    33      0.557568  6 Cl pz                19     -0.431205  3 H  s          
-     8      0.419143  1 C  py                 3     -0.304813  1 C  px         
-    35     -0.288273  6 Cl px                20     -0.274758  3 H  s          
+     9      1.291270  1 C  pz                37     -0.658809  6 Cl pz         
+     5     -0.639291  1 C  pz                33      0.581555  6 Cl pz         
+     7      0.563518  1 C  px                19     -0.405443  3 H  s          
+     8      0.356868  1 C  py                 3     -0.292694  1 C  px         
+    20     -0.280324  3 H  s                 36     -0.277896  6 Cl py         
 
 
  center of mass
  --------------
- x =   0.29912977 y =   0.38810836 z =   0.59425625
+ x =   0.30299502 y =   0.39687097 z =   0.60523515
 
  moments of inertia (a.u.)
  ------------------
-         863.736676144051          67.904771451385          -6.576103148090
-          67.904771451385          51.875451295735         -67.632852693727
-          -6.576103148090         -67.632852693727         848.016122243616
+         873.356245398136          68.764102191558          -7.230509163474
+          68.764102191558          53.506856578352         -68.034544255387
+          -7.230509163474         -68.034544255387         856.785429579156
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.45   1.99  0.43  1.45  1.17  1.41
-    2 F    9     9.80   1.98  0.42  2.47  1.58  3.35
-    3 H    1     0.65   0.47  0.18
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.72   0.48  0.24
-    6 Cl  17    17.67   2.00  1.96  5.91  1.07  2.94  0.95  2.84
+    1 C    6     6.41   1.99  0.44  1.46  1.15  1.37
+    2 F    9     9.79   1.98  0.42  2.47  1.58  3.34
+    3 H    1     0.66   0.49  0.16
+    4 H    1     0.71   0.48  0.23
+    5 H    1     0.71   0.48  0.23
+    6 Cl  17    17.72   2.00  1.96  5.91  1.07  2.94  0.96  2.89
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -42631,19 +37937,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.817084      0.000000      9.269182
-     1   0 1 0     -1.695903      0.000000     14.266883
-     1   0 0 1     -1.853657      0.000000     18.757288
+     1   1 0 0     -0.883203      0.000000      9.392536
+     1   0 1 0     -1.497582      0.000000     14.529576
+     1   0 0 1     -1.934601      0.000000     19.103363
 
-     2   2 0 0    -19.611809      0.000000     14.831519
-     2   1 1 0      0.683100      0.000000    -29.568824
-     2   1 0 1     -0.434273      0.000000      9.227101
-     2   0 2 0    -47.886734      0.000000    405.969594
-     2   0 1 1     -5.399675      0.000000     38.359649
-     2   0 0 2    -21.223288      0.000000     30.919932
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -19.609022      0.000000     15.057718
+     2   1 1 0      0.706169      0.000000    -29.868298
+     2   1 0 1     -0.472651      0.000000      9.720251
+     2   0 2 0    -48.133106      0.000000    410.142941
+     2   0 1 1     -5.445826      0.000000     38.802585
+     2   0 0 2    -21.280901      0.000000     31.888466
 
                               NWChem Gradients Module
                               -----------------------
@@ -42660,42 +37963,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.356955   1.339109  -0.389367    0.008036   0.052574   0.021544
-   2 F       0.118512   5.371348   1.426754    0.001563   0.002680   0.004217
-   3 H       0.381779   2.287523   1.103641   -0.017840  -0.028440  -0.038788
-   4 H       0.616895   1.303714  -2.155526    0.000146  -0.007009   0.002727
-   5 H      -2.324450   0.908288  -0.462452    0.005693  -0.007745   0.007607
-   6 Cl      0.686476  -2.741731   0.574532    0.002402  -0.012059   0.002692
+   1 C      -0.378479   1.425605  -0.406611    0.021523   0.069837   0.054835
+   2 F       0.131388   5.385352   1.455878    0.003454   0.002922   0.006317
+   3 H       0.369166   2.251933   1.069883   -0.034445  -0.042081  -0.070313
+   4 H       0.614411   1.280908  -2.145667   -0.001799  -0.011855   0.006512
+   5 H      -2.308702   0.883800  -0.462890    0.009599  -0.010965   0.000378
+   6 Cl      0.694473  -2.759345   0.586988    0.001667  -0.007857   0.002271
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     6
- neb: final energy  -595.63467480593204     
+ neb: final energy  -595.62623753102321     
  neb: running bead                     7
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.41265365    1.27251838   -0.49709708     2.000
+     2    0.29301252    5.46901948    1.75437000     1.720
+     3    0.26412012    2.34083269    0.91845500     1.300
+     4    0.58126537    1.17410105   -2.23795036     1.300
+     5   -2.35328369    0.78290733   -0.56285853     1.300
+     6    0.74979656   -2.57112658    0.72266251     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     19,     0 )       0
+    2 (     27,     0 )       0
+    3 (      8,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     27,     0 )       0
+ number of -cosmo- surface points =      110
+ molecular surface =    104.635 angstrom**2
+ molecular volume  =     64.795 angstrom**3
+ G(cav/disp)       =      1.383 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -42704,31 +38033,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.37561149    1.17104839   -0.45551769     2.000
-     2    0.28820770    5.45293332    1.74051953     1.720
-     3    0.26715470    2.38997015    0.93814193     1.300
-     4    0.57577585    1.18909259   -2.24217643     1.300
-     5   -2.36130933    0.80336258   -0.57034686     1.300
-     6    0.72803909   -2.53815559    0.68696047     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   174 )     174
-    2 (     28,   464 )     464
-    3 (      5,    24 )      24
-    4 (     14,   159 )     159
-    5 (     14,   154 )     154
-    6 (     27,   460 )     460
- number of -cosmo- surface points =      110
- molecular surface =     89.759 angstrom**2
- molecular volume  =     55.347 angstrom**3
- G(cav/disp)       =      1.309 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -42764,7 +38068,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at      94.6s
+ Forming initial guess at      92.5s
 
 
  Loading old vectors from job with title :
@@ -42772,7 +38076,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at      94.6s
+ Starting SCF solution at      92.5s
 
 
 
@@ -42786,289 +38090,271 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.880D+04 #integrals = 1.771D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6425691116  5.48D-02  1.84D-02     92.9
-                 2     -595.6428851607  3.53D-03  2.82D-03     92.9
-                 3     -595.6428913887  7.64D-04  6.38D-04     93.0
-                 4     -595.6428923376  1.65D-04  1.39D-04     93.1
-                 5     -595.6428926066  3.47D-05  2.92D-05     93.2
-                 6     -595.6428927154  6.00D-06  4.77D-06     93.2
-                 7     -595.6428926763  6.67D-07  5.15D-07     93.3
+                 1     -595.6348438426  2.01D-06  7.08D-07     92.5
+                 2     -595.6348438362  1.02D-07  6.05D-08     92.7
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6428926763
- (electrostatic) solvation energy =       595.6428926763 (******** kcal/mol)
+                 sol phase energy =      -595.6348438362
+ (electrostatic) solvation energy =       595.6348438362 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.642892676344
-      One-electron energy =  -1003.518272428919
-      Two-electron energy =    319.702127179053
- Nuclear repulsion energy =     81.761897498611
-             COSMO energy =      6.411355074911
+         Total SCF energy =   -595.634843836214
+      One-electron energy =  -1001.754918117448
+      Two-electron energy =    318.828437832108
+ Nuclear repulsion energy =     80.827570449203
+             COSMO energy =      6.464065999923
 
-        Time for solution =      0.6s
+        Time for solution =      0.2s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0564
-    2  -25.8211
-    3  -11.2255
-    4  -10.4470
-    5   -7.9105
-    6   -7.9081
-    7   -7.9080
-    8   -1.2488
-    9   -1.0487
-   10   -0.9206
-   11   -0.6174
-   12   -0.6058
-   13   -0.4527
-   14   -0.4227
-   15   -0.4207
-   16   -0.3560
-   17   -0.3542
-   18   -0.3328
-   19    0.1356
-   20    0.3055
-   21    0.3469
-   22    0.4851
-   23    0.7316
-   24    0.8096
-   25    0.8164
-   26    0.8835
-   27    0.9486
-   28    0.9604
+    1 -104.0484
+    2  -25.8221
+    3  -11.2362
+    4  -10.4384
+    5   -7.9018
+    6   -7.8998
+    7   -7.8997
+    8   -1.2499
+    9   -1.0394
+   10   -0.9333
+   11   -0.6376
+   12   -0.6193
+   13   -0.4398
+   14   -0.4177
+   15   -0.4168
+   16   -0.3574
+   17   -0.3551
+   18   -0.3362
+   19    0.1157
+   20    0.3044
+   21    0.3473
+   22    0.4774
+   23    0.7298
+   24    0.8097
+   25    0.8182
+   26    0.8896
+   27    0.9373
+   28    0.9428
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.248801D+00
-              MO Center=  1.5D-01,  2.9D+00,  9.1D-01, r^2= 3.9D-01
+ Vector    8  Occ=2.000000D+00  E=-1.249925D+00
+              MO Center=  1.5D-01,  2.9D+00,  9.2D-01, r^2= 3.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.822249  2 F  s                 10     -0.252318  2 F  s          
-    11      0.229652  2 F  s          
+    15      0.823406  2 F  s                 10     -0.252405  2 F  s          
+    11      0.229463  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.048733D+00
-              MO Center=  2.2D-01, -8.2D-01,  1.9D-01, r^2= 1.5D+00
+ Vector    9  Occ=2.000000D+00  E=-1.039389D+00
+              MO Center=  2.1D-01, -7.4D-01,  1.8D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.500430  6 Cl s                 34      0.430570  6 Cl s          
-    26     -0.402446  6 Cl s                  6      0.312294  1 C  s          
+    30      0.483499  6 Cl s                 34      0.423836  6 Cl s          
+    26     -0.390334  6 Cl s                  6      0.335227  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.205753D-01
-              MO Center= -7.9D-02,  1.8D-01, -1.3D-01, r^2= 2.1D+00
+ Vector   10  Occ=2.000000D+00  E=-9.333231D-01
+              MO Center= -5.6D-02,  1.2D-01, -8.9D-02, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.572832  1 C  s                 34     -0.326775  6 Cl s          
-    30     -0.285561  6 Cl s                 26      0.240314  6 Cl s          
-     2      0.194473  1 C  s                  1     -0.186908  1 C  s          
+     6      0.550237  1 C  s                 34     -0.343039  6 Cl s          
+    30     -0.307724  6 Cl s                 26      0.259209  6 Cl s          
+     2      0.196750  1 C  s                  1     -0.183539  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.174450D-01
-              MO Center= -1.4D-01,  8.1D-01, -4.5D-02, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-6.376103D-01
+              MO Center= -1.6D-01,  8.3D-01, -8.7D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.310400  1 C  pz                 9      0.257916  1 C  pz         
-    19      0.244354  3 H  s                  4      0.188016  1 C  py         
-     3      0.176876  1 C  px                 8      0.152114  1 C  py         
+     5      0.322576  1 C  pz                 9      0.257011  1 C  pz         
+    19      0.251784  3 H  s                  4      0.190392  1 C  py         
+     3      0.181786  1 C  px         
 
- Vector   12  Occ=2.000000D+00  E=-6.058379D-01
-              MO Center= -2.8D-01,  5.2D-01, -4.4D-01, r^2= 1.3D+00
+ Vector   12  Occ=2.000000D+00  E=-6.193437D-01
+              MO Center= -2.9D-01,  5.7D-01, -4.6D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.331917  1 C  px                 7      0.255447  1 C  px         
-    21      0.231102  4 H  s                 23     -0.217614  5 H  s          
-     5     -0.211206  1 C  pz                22      0.171410  4 H  s          
-     9     -0.164149  1 C  pz                24     -0.162522  5 H  s          
+     3      0.340533  1 C  px                 7      0.251431  1 C  px         
+    21      0.235436  4 H  s                 23     -0.221865  5 H  s          
+     5     -0.215313  1 C  pz                 9     -0.167561  1 C  pz         
+    22      0.161113  4 H  s                 24     -0.161346  5 H  s          
 
- Vector   13  Occ=2.000000D+00  E=-4.527290D-01
-              MO Center=  2.5D-01, -7.9D-01,  2.4D-01, r^2= 2.5D+00
+ Vector   13  Occ=2.000000D+00  E=-4.397852D-01
+              MO Center=  2.7D-01, -8.2D-01,  2.8D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.474160  6 Cl py                36      0.415715  6 Cl py         
-    28     -0.224837  6 Cl py                 8     -0.185312  1 C  py         
-     4     -0.158136  1 C  py         
+    32      0.476482  6 Cl py                36      0.435694  6 Cl py         
+    28     -0.226343  6 Cl py                 8     -0.175838  1 C  py         
 
- Vector   14  Occ=2.000000D+00  E=-4.226638D-01
-              MO Center=  3.7D-01, -1.2D+00,  3.6D-01, r^2= 1.6D+00
+ Vector   14  Occ=2.000000D+00  E=-4.176855D-01
+              MO Center=  3.9D-01, -1.3D+00,  3.8D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.488745  6 Cl pz                37      0.460832  6 Cl pz         
-    31      0.267933  6 Cl px                35      0.252784  6 Cl px         
-    29     -0.228327  6 Cl pz                32      0.154037  6 Cl py         
+    33      0.497211  6 Cl pz                37      0.476146  6 Cl pz         
+    31      0.245434  6 Cl px                35      0.235181  6 Cl px         
+    29     -0.233046  6 Cl pz                32      0.161235  6 Cl py         
+    36      0.152733  6 Cl py         
 
- Vector   15  Occ=2.000000D+00  E=-4.206890D-01
-              MO Center=  3.6D-01, -1.3D+00,  3.4D-01, r^2= 1.4D+00
+ Vector   15  Occ=2.000000D+00  E=-4.167961D-01
+              MO Center=  3.8D-01, -1.3D+00,  3.7D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.499631  6 Cl px                35      0.471759  6 Cl px         
-    33     -0.291727  6 Cl pz                37     -0.275270  6 Cl pz         
-    27     -0.233181  6 Cl px         
+    31      0.509653  6 Cl px                35      0.487798  6 Cl px         
+    33     -0.269147  6 Cl pz                37     -0.258638  6 Cl pz         
+    27     -0.238701  6 Cl px         
 
- Vector   16  Occ=2.000000D+00  E=-3.560052D-01
-              MO Center=  1.5D-01,  2.9D+00,  9.2D-01, r^2= 4.4D-01
+ Vector   16  Occ=2.000000D+00  E=-3.574143D-01
+              MO Center=  1.5D-01,  2.9D+00,  9.3D-01, r^2= 4.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.563665  2 F  px                12      0.448221  2 F  px         
-    18     -0.301129  2 F  pz                14     -0.239623  2 F  pz         
+    16      0.569823  2 F  px                12      0.452740  2 F  px         
+    18     -0.289854  2 F  pz                14     -0.230616  2 F  pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.542426D-01
-              MO Center=  1.5D-01,  2.8D+00,  9.2D-01, r^2= 5.6D-01
+ Vector   17  Occ=2.000000D+00  E=-3.551321D-01
+              MO Center=  1.6D-01,  2.8D+00,  9.2D-01, r^2= 6.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.530461  2 F  pz                14      0.419329  2 F  pz         
-    16      0.306491  2 F  px                12      0.243291  2 F  px         
-    17     -0.179028  2 F  py         
+    18      0.526559  2 F  pz                14      0.415680  2 F  pz         
+    16      0.293172  2 F  px                12      0.232412  2 F  px         
+    17     -0.205268  2 F  py                13     -0.171063  2 F  py         
+    20      0.168447  3 H  s          
 
- Vector   18  Occ=2.000000D+00  E=-3.327747D-01
-              MO Center=  1.5D-01,  2.5D+00,  8.2D-01, r^2= 1.7D+00
+ Vector   18  Occ=2.000000D+00  E=-3.362245D-01
+              MO Center=  1.5D-01,  2.5D+00,  8.4D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.553049  2 F  py                13      0.450316  2 F  py         
-     6      0.298751  1 C  s                 20     -0.267894  3 H  s          
-     9      0.194928  1 C  pz                18      0.187984  2 F  pz         
-    14      0.152131  2 F  pz         
+    17      0.550198  2 F  py                13      0.447097  2 F  py         
+     6      0.284134  1 C  s                 20     -0.261731  3 H  s          
+    18      0.210705  2 F  pz                 9      0.179683  1 C  pz         
+    14      0.169672  2 F  pz                36     -0.153125  6 Cl py         
 
- Vector   19  Occ=0.000000D+00  E= 1.356087D-01
-              MO Center= -4.2D-02,  1.1D-01, -7.6D-02, r^2= 2.4D+00
+ Vector   19  Occ=0.000000D+00  E= 1.156947D-01
+              MO Center= -8.7D-02,  2.7D-01, -1.2D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.784494  1 C  py                36      0.547961  6 Cl py         
-     6     -0.425556  1 C  s                  4      0.363075  1 C  py         
-    34      0.285444  6 Cl s                 32      0.267934  6 Cl py         
-     7     -0.214929  1 C  px                 9     -0.200835  1 C  pz         
-    37     -0.164616  6 Cl pz                35     -0.159699  6 Cl px         
+     8      0.755079  1 C  py                36      0.472955  6 Cl py         
+     4      0.373430  1 C  py                 6     -0.265827  1 C  s          
+    32      0.251740  6 Cl py                34      0.222581  6 Cl s          
+     7     -0.213425  1 C  px                 9     -0.209999  1 C  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.054515D-01
-              MO Center= -4.8D-01,  5.2D-01, -7.3D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 3.044266D-01
+              MO Center= -4.9D-01,  5.0D-01, -7.2D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.030051  1 C  s                 24     -1.379043  5 H  s          
-    22     -1.357109  4 H  s                  9     -0.632512  1 C  pz         
-     7     -0.363156  1 C  px                20     -0.213639  3 H  s          
-    30      0.151293  6 Cl s          
+     6      2.072475  1 C  s                 24     -1.398592  5 H  s          
+    22     -1.354437  4 H  s                  9     -0.580245  1 C  pz         
+     7     -0.324616  1 C  px                20     -0.221915  3 H  s          
+     8     -0.176936  1 C  py         
 
- Vector   21  Occ=0.000000D+00  E= 3.468876D-01
-              MO Center= -4.5D-01,  5.3D-01, -7.3D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.472873D-01
+              MO Center= -4.4D-01,  5.2D-01, -7.5D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.535639  4 H  s                 24     -1.515922  5 H  s          
-     7     -1.248181  1 C  px                 9      0.721933  1 C  pz         
-     3     -0.251647  1 C  px                 8     -0.161533  1 C  py         
+    22      1.576356  4 H  s                 24     -1.541215  5 H  s          
+     7     -1.263723  1 C  px                 9      0.736628  1 C  pz         
+     3     -0.252993  1 C  px                 8     -0.162315  1 C  py         
 
- Vector   22  Occ=0.000000D+00  E= 4.850820D-01
-              MO Center=  1.7D-01,  1.2D+00,  5.4D-01, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 4.773773D-01
+              MO Center=  1.8D-01,  1.2D+00,  5.5D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.443224  3 H  s                  6     -1.168312  1 C  s          
-     9     -1.136882  1 C  pz                 8     -0.864830  1 C  py         
-     7     -0.546607  1 C  px                24     -0.377912  5 H  s          
-    22     -0.356740  4 H  s                 15     -0.353203  2 F  s          
-    17      0.329763  2 F  py                 5     -0.186472  1 C  pz         
+    20      2.557284  3 H  s                  6     -1.235354  1 C  s          
+     9     -1.227761  1 C  pz                 8     -0.830701  1 C  py         
+     7     -0.603912  1 C  px                24     -0.422122  5 H  s          
+    22     -0.396322  4 H  s                 15     -0.329855  2 F  s          
+    17      0.312820  2 F  py                 5     -0.183065  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.315659D-01
-              MO Center=  4.9D-01, -1.7D+00,  4.7D-01, r^2= 2.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.297535D-01
+              MO Center=  5.0D-01, -1.7D+00,  4.8D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.704184  6 Cl s                 34     -1.650683  6 Cl s          
-    32     -0.439449  6 Cl py                26     -0.390689  6 Cl s          
-    36      0.325499  6 Cl py                 6     -0.196326  1 C  s          
-     8     -0.166525  1 C  py         
+    30      1.714365  6 Cl s                 34     -1.634371  6 Cl s          
+    32     -0.405688  6 Cl py                26     -0.397209  6 Cl s          
+    36      0.323035  6 Cl py                 6     -0.241549  1 C  s          
 
- Vector   24  Occ=0.000000D+00  E= 8.096143D-01
-              MO Center=  2.9D-01, -9.7D-01,  2.8D-01, r^2= 2.5D+00
+ Vector   24  Occ=0.000000D+00  E= 8.096732D-01
+              MO Center=  2.3D-01, -8.8D-01,  2.4D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.913938  6 Cl pz                37     -0.805348  6 Cl pz         
-    32      0.495701  6 Cl py                36     -0.489546  6 Cl py         
-    31      0.406713  6 Cl px                 9     -0.383905  1 C  pz         
-    35     -0.351289  6 Cl px                 8     -0.293073  1 C  py         
-    19      0.285992  3 H  s                 29     -0.265974  6 Cl pz         
+    33      0.927401  6 Cl pz                37     -0.811870  6 Cl pz         
+     9     -0.558458  1 C  pz                32      0.464289  6 Cl py         
+    36     -0.440963  6 Cl py                 8     -0.343158  1 C  py         
+    19      0.313309  3 H  s                 31      0.296026  6 Cl px         
+    29     -0.270694  6 Cl pz                 5      0.268684  1 C  pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.164403D-01
-              MO Center=  3.1D-01, -1.0D+00,  2.8D-01, r^2= 2.4D+00
+ Vector   25  Occ=0.000000D+00  E= 8.182007D-01
+              MO Center=  3.1D-01, -9.7D-01,  2.8D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.997662  6 Cl px                35     -0.904313  6 Cl px         
-    33     -0.521949  6 Cl pz                37      0.475555  6 Cl pz         
-     7     -0.385881  1 C  px                27     -0.289281  6 Cl px         
-    23     -0.224922  5 H  s                 21      0.220754  4 H  s          
-     3      0.211509  1 C  px                 9      0.201761  1 C  pz         
+    31      1.011739  6 Cl px                35     -0.909958  6 Cl px         
+     7     -0.490728  1 C  px                33     -0.425877  6 Cl pz         
+    37      0.389455  6 Cl pz                27     -0.294056  6 Cl px         
+    23     -0.248590  5 H  s                  3      0.236341  1 C  px         
+    21      0.220244  4 H  s                 32      0.211991  6 Cl py         
 
- Vector   26  Occ=0.000000D+00  E= 8.834648D-01
-              MO Center=  1.4D-01, -6.4D-01,  9.4D-02, r^2= 3.3D+00
+ Vector   26  Occ=0.000000D+00  E= 8.895711D-01
+              MO Center=  1.2D-01, -5.8D-01,  9.4D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.245726  6 Cl py                34      1.075135  6 Cl s          
-    32     -0.890800  6 Cl py                 8      0.866889  1 C  py         
-    30     -0.772941  6 Cl s                 37     -0.503418  6 Cl pz         
-    35     -0.449384  6 Cl px                33      0.391533  6 Cl pz         
-    31      0.341813  6 Cl px                 4     -0.338155  1 C  py         
+    36      1.154823  6 Cl py                34      0.912505  6 Cl s          
+    32     -0.883636  6 Cl py                 8      0.796895  1 C  py         
+    30     -0.687561  6 Cl s                 37     -0.495081  6 Cl pz         
+    35     -0.435755  6 Cl px                33      0.403525  6 Cl pz         
+    31      0.353382  6 Cl px                 4     -0.349404  1 C  py         
 
- Vector   27  Occ=0.000000D+00  E= 9.486150D-01
-              MO Center= -2.9D-02,  3.4D-01, -5.9D-03, r^2= 2.8D+00
+ Vector   27  Occ=0.000000D+00  E= 9.372596D-01
+              MO Center= -1.0D-01,  3.1D-01,  2.8D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.246087  1 C  px                 9     -0.669483  1 C  pz         
-     3     -0.643594  1 C  px                35     -0.578771  6 Cl px         
-    23      0.460245  5 H  s                 21     -0.443883  4 H  s          
-    31      0.429839  6 Cl px                 5      0.348109  1 C  pz         
-    37      0.318433  6 Cl pz                33     -0.238876  6 Cl pz         
+     7      1.040155  1 C  px                 9     -0.950806  1 C  pz         
+     3     -0.524267  1 C  px                35     -0.506957  6 Cl px         
+     5      0.489781  1 C  pz                21     -0.480117  4 H  s          
+    37      0.460881  6 Cl pz                31      0.400355  6 Cl px         
+    23      0.373526  5 H  s                 33     -0.375061  6 Cl pz         
 
- Vector   28  Occ=0.000000D+00  E= 9.603876D-01
-              MO Center= -1.4D-01,  1.2D-01, -2.3D-01, r^2= 2.8D+00
+ Vector   28  Occ=0.000000D+00  E= 9.428441D-01
+              MO Center= -5.1D-02,  1.2D-01, -2.5D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.277682  1 C  pz                 5     -0.666849  1 C  pz         
-     7      0.631709  1 C  px                37     -0.579709  6 Cl pz         
-     8      0.538508  1 C  py                19     -0.434783  3 H  s          
-    33      0.432110  6 Cl pz                 3     -0.341761  1 C  px         
-    36     -0.286105  6 Cl py                21      0.276475  4 H  s          
+     9      1.041133  1 C  pz                 7      0.915000  1 C  px         
+     8      0.550063  1 C  py                 5     -0.527350  1 C  pz         
+    37     -0.495733  6 Cl pz                 3     -0.471200  1 C  px         
+    19     -0.407612  3 H  s                 33      0.404318  6 Cl pz         
+    35     -0.405192  6 Cl px                23      0.354494  5 H  s          
 
 
  center of mass
  --------------
- x =   0.36086847 y =   0.48281743 z =   0.72088014
+ x =   0.36692977 y =   0.48694911 z =   0.73544164
 
  moments of inertia (a.u.)
  ------------------
-         845.366254151857          52.637808079569         -11.433827704465
-          52.637808079569          65.822499293638         -88.037705189731
-         -11.433827704465         -88.037705189731         817.237897332833
+         858.618479528884          56.143169696357         -12.826453478515
+          56.143169696357          68.639924329861         -84.086123681552
+         -12.826453478515         -84.086123681552         830.052953446179
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.57   1.99  0.40  1.48  1.21  1.49
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.37
-    3 H    1     0.65   0.45  0.20
-    4 H    1     0.73   0.48  0.25
-    5 H    1     0.73   0.48  0.25
-    6 Cl  17    17.51   2.00  1.96  5.91  1.09  2.95  0.92  2.68
+    1 C    6     6.50   1.99  0.42  1.48  1.19  1.42
+    2 F    9     9.83   1.98  0.42  2.47  1.58  3.38
+    3 H    1     0.66   0.47  0.19
+    4 H    1     0.71   0.48  0.23
+    5 H    1     0.72   0.48  0.24
+    6 Cl  17    17.59   2.00  1.96  5.91  1.08  2.95  0.94  2.76
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -43077,19 +38363,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.878304      0.000000     11.198486
-     1   0 1 0     -2.610627      0.000000     17.336470
-     1   0 0 1     -2.153904      0.000000     22.735516
+     1   1 0 0     -0.968506      0.000000     11.399834
+     1   0 1 0     -2.389101      0.000000     17.444975
+     1   0 0 1     -2.306013      0.000000     23.209656
 
-     2   2 0 0    -19.617324      0.000000     16.583444
-     2   1 1 0     -0.418839      0.000000    -20.482705
-     2   1 0 1     -0.742249      0.000000     14.349949
-     2   0 2 0    -48.110940      0.000000    393.127727
-     2   0 1 1     -7.357047      0.000000     51.694200
-     2   0 0 2    -22.182525      0.000000     42.764963
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -19.609791      0.000000     17.297291
+     2   1 1 0     -0.307484      0.000000    -22.042885
+     2   1 0 1     -0.817424      0.000000     15.334998
+     2   0 2 0    -48.789701      0.000000    398.760102
+     2   0 1 1     -7.409273      0.000000     50.051500
+     2   0 0 2    -22.208979      0.000000     44.229850
 
                               NWChem Gradients Module
                               -----------------------
@@ -43106,42 +38389,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.375611   1.171048  -0.455518    0.005156   0.051676   0.021306
-   2 F       0.288208   5.452933   1.740520   -0.001299   0.004154  -0.000678
-   3 H       0.267155   2.389970   0.938142   -0.009775  -0.033301  -0.026436
-   4 H       0.575776   1.189093  -2.242176    0.000812  -0.003416   0.001693
-   5 H      -2.361309   0.803363  -0.570347    0.002162  -0.004212   0.001222
-   6 Cl      0.728039  -2.538156   0.686960    0.002943  -0.014901   0.002893
+   1 C      -0.412654   1.272518  -0.497097    0.124797   0.053564   0.010844
+   2 F       0.293013   5.469019   1.754370   -0.000460   0.003867   0.000704
+   3 H       0.264120   2.340833   0.918455   -0.019972  -0.050273  -0.046919
+   4 H       0.581265   1.174101  -2.237950   -0.036911  -0.000007   0.017160
+   5 H      -2.353284   0.782907  -0.562859    0.010697  -0.006510   0.002638
+   6 Cl      0.749797  -2.571127   0.722663   -0.078152  -0.000641   0.015573
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     7
- neb: final energy  -595.64289267634376     
+ neb: final energy  -595.63484383621369     
  neb: running bead                     8
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.42219855    1.11297758   -0.55639321     2.000
+     2    0.46031240    5.55551198    2.06080205     1.720
+     3    0.15958802    2.41291930    0.76293096     1.300
+     4    0.52842148    1.08101901   -2.33139070     1.300
+     5   -2.39149010    0.68028257   -0.66568638     1.300
+     6    0.78762348   -2.37445816    0.82731878     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     29,     0 )       0
+    3 (      7,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     25,     0 )       0
+ number of -cosmo- surface points =      108
+ molecular surface =    103.804 angstrom**2
+ molecular volume  =     64.098 angstrom**3
+ G(cav/disp)       =      1.379 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -43150,31 +38459,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.41207583    1.07329271   -0.54543373     2.000
-     2    0.45812675    5.53093749    2.05703026     1.720
-     3    0.15627140    2.45489663    0.77237113     1.300
-     4    0.53399791    1.07211899   -2.33526577     1.300
-     5   -2.39326082    0.68457527   -0.67195083     1.300
-     6    0.77919711   -2.34756965    0.82082990     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   186 )     186
-    2 (     28,   480 )     480
-    3 (      2,     2 )       2
-    4 (     14,   161 )     161
-    5 (     14,   154 )     154
-    6 (     25,   451 )     451
- number of -cosmo- surface points =      105
- molecular surface =     90.224 angstrom**2
- molecular volume  =     55.713 angstrom**3
- G(cav/disp)       =      1.311 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -43210,7 +38494,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at      95.7s
+ Forming initial guess at      92.9s
 
 
  Loading old vectors from job with title :
@@ -43218,7 +38502,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at      95.7s
+ Starting SCF solution at      92.9s
 
 
 
@@ -43231,291 +38515,275 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 110 long, buffer is 105
-rtdb_seq_get: "cosmo:qrawe" is 110 long, buffer is 105
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.846D+04 #integrals = 1.756D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6491145526  3.72D-02  1.36D-02     94.0
-                 2     -595.6492484946  1.97D-03  1.62D-03     94.0
-                 3     -595.6492518265  4.18D-04  3.61D-04     94.1
-                 4     -595.6492525380  8.69D-05  7.50D-05     94.2
-                 5     -595.6492525661  1.85D-05  1.60D-05     94.3
-                 6     -595.6492526399  6.75D-07  5.25D-07     94.3
+                 1     -595.6454659476  1.12D-06  4.67D-07     92.9
+                 2     -595.6454659491  7.78D-08  2.69D-08     93.0
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6492526399
- (electrostatic) solvation energy =       595.6492526399 (******** kcal/mol)
+                 sol phase energy =      -595.6454659491
+ (electrostatic) solvation energy =       595.6454659491 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.649252639888
-      One-electron energy =  -1003.987795616758
-      Two-electron energy =    319.879670951675
- Nuclear repulsion energy =     82.045878507282
-             COSMO energy =      6.412993517913
+         Total SCF energy =   -595.645465949070
+      One-electron energy =  -1002.906017812659
+      Two-electron energy =    319.323849456632
+ Nuclear repulsion energy =     81.477419761238
+             COSMO energy =      6.459282645719
 
-        Time for solution =      0.5s
+        Time for solution =      0.1s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0674
-    2  -25.8140
-    3  -11.2209
-    4  -10.4589
-    5   -7.9225
-    6   -7.9197
-    7   -7.9196
-    8   -1.2404
-    9   -1.0664
-   10   -0.9162
-   11   -0.6103
-   12   -0.6039
-   13   -0.4674
-   14   -0.4293
-   15   -0.4277
-   16   -0.3497
-   17   -0.3491
-   18   -0.3308
-   19    0.1485
-   20    0.3077
-   21    0.3465
-   22    0.4855
-   23    0.7307
-   24    0.8091
-   25    0.8130
-   26    0.8724
-   27    0.9488
-   28    0.9633
+    1 -104.0660
+    2  -25.8125
+    3  -11.2271
+    4  -10.4570
+    5   -7.9206
+    6   -7.9179
+    7   -7.9179
+    8   -1.2394
+    9   -1.0629
+   10   -0.9252
+   11   -0.6233
+   12   -0.6110
+   13   -0.4625
+   14   -0.4292
+   15   -0.4273
+   16   -0.3491
+   17   -0.3484
+   18   -0.3318
+   19    0.1363
+   20    0.3052
+   21    0.3446
+   22    0.4854
+   23    0.7288
+   24    0.8067
+   25    0.8124
+   26    0.8735
+   27    0.9418
+   28    0.9500
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.240393D+00
+ Vector    8  Occ=2.000000D+00  E=-1.239439D+00
               MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 3.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.824655  2 F  s                 10     -0.252785  2 F  s          
-    11      0.229845  2 F  s          
+    15      0.825714  2 F  s                 10     -0.252876  2 F  s          
+    11      0.229630  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.066389D+00
-              MO Center=  2.4D-01, -7.6D-01,  2.3D-01, r^2= 1.4D+00
+ Vector    9  Occ=2.000000D+00  E=-1.062946D+00
+              MO Center=  2.3D-01, -7.4D-01,  2.2D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.503484  6 Cl s                 34      0.420276  6 Cl s          
-    26     -0.402854  6 Cl s                  6      0.316215  1 C  s          
+    30      0.497259  6 Cl s                 34      0.418270  6 Cl s          
+    26     -0.398299  6 Cl s                  6      0.326679  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.161961D-01
-              MO Center= -9.3D-02,  1.7D-01, -1.5D-01, r^2= 2.0D+00
+ Vector   10  Occ=2.000000D+00  E=-9.251687D-01
+              MO Center= -7.9D-02,  1.5D-01, -1.3D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.582283  1 C  s                 34     -0.330774  6 Cl s          
-    30     -0.287741  6 Cl s                 26      0.240137  6 Cl s          
-     2      0.188727  1 C  s                  1     -0.186315  1 C  s          
+     6      0.572520  1 C  s                 34     -0.335564  6 Cl s          
+    30     -0.296791  6 Cl s                 26      0.247721  6 Cl s          
+     2      0.190589  1 C  s                  1     -0.185291  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.103250D-01
-              MO Center= -1.5D-01,  7.4D-01, -9.3D-02, r^2= 1.5D+00
+ Vector   11  Occ=2.000000D+00  E=-6.232948D-01
+              MO Center= -1.5D-01,  7.4D-01, -1.3D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.296981  1 C  pz                 9      0.253002  1 C  pz         
-    19      0.241778  3 H  s                  4      0.211734  1 C  py         
-     8      0.180510  1 C  py                 3      0.158214  1 C  px         
+     5      0.310713  1 C  pz                 9      0.256618  1 C  pz         
+    19      0.247438  3 H  s                  4      0.212263  1 C  py         
+     8      0.174775  1 C  py                 3      0.153686  1 C  px         
 
- Vector   12  Occ=2.000000D+00  E=-6.038780D-01
-              MO Center= -2.9D-01,  4.4D-01, -4.7D-01, r^2= 1.3D+00
+ Vector   12  Occ=2.000000D+00  E=-6.109711D-01
+              MO Center= -3.1D-01,  4.7D-01, -4.7D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.330415  1 C  px                 7      0.260358  1 C  px         
-    21      0.225257  4 H  s                 23     -0.215466  5 H  s          
-     5     -0.202701  1 C  pz                22      0.166385  4 H  s          
-     9     -0.160972  1 C  pz                24     -0.160644  5 H  s          
+     3      0.337545  1 C  px                 7      0.263419  1 C  px         
+    21      0.224810  4 H  s                 23     -0.221129  5 H  s          
+     5     -0.198408  1 C  pz                22      0.162060  4 H  s          
+    24     -0.162052  5 H  s                  9     -0.155985  1 C  pz         
 
- Vector   13  Occ=2.000000D+00  E=-4.674454D-01
-              MO Center=  2.5D-01, -7.5D-01,  2.6D-01, r^2= 2.3D+00
+ Vector   13  Occ=2.000000D+00  E=-4.625395D-01
+              MO Center=  2.6D-01, -7.7D-01,  2.7D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.456442  6 Cl py                36      0.378522  6 Cl py         
-    28     -0.215743  6 Cl py                 8     -0.193128  1 C  py         
-     4     -0.174918  1 C  py         
+    32      0.457971  6 Cl py                36      0.388950  6 Cl py         
+    28     -0.216765  6 Cl py                 8     -0.190825  1 C  py         
+     4     -0.169760  1 C  py         
 
- Vector   14  Occ=2.000000D+00  E=-4.293293D-01
-              MO Center=  3.9D-01, -1.1D+00,  4.3D-01, r^2= 1.7D+00
+ Vector   14  Occ=2.000000D+00  E=-4.291515D-01
+              MO Center=  4.0D-01, -1.2D+00,  4.3D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.484005  6 Cl pz                37      0.448569  6 Cl pz         
-    31      0.233050  6 Cl px                29     -0.225137  6 Cl pz         
-    32      0.220737  6 Cl py                35      0.215960  6 Cl px         
-    36      0.205225  6 Cl py         
+    33      0.472379  6 Cl pz                37      0.439668  6 Cl pz         
+    31      0.256531  6 Cl px                35      0.239207  6 Cl px         
+    32      0.224588  6 Cl py                29     -0.219999  6 Cl pz         
+    36      0.209485  6 Cl py         
 
- Vector   15  Occ=2.000000D+00  E=-4.277290D-01
-              MO Center=  3.7D-01, -1.2D+00,  3.9D-01, r^2= 1.5D+00
+ Vector   15  Occ=2.000000D+00  E=-4.273460D-01
+              MO Center=  3.9D-01, -1.2D+00,  4.0D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.509860  6 Cl px                35      0.475185  6 Cl px         
-    33     -0.274597  6 Cl pz                37     -0.255291  6 Cl pz         
-    27     -0.237106  6 Cl px         
+    31      0.500301  6 Cl px                35      0.466853  6 Cl px         
+    33     -0.296718  6 Cl pz                37     -0.276135  6 Cl pz         
+    27     -0.232834  6 Cl px         
 
- Vector   16  Occ=2.000000D+00  E=-3.496632D-01
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.4D-01
+ Vector   16  Occ=2.000000D+00  E=-3.490749D-01
+              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.637610  2 F  px                12      0.506044  2 F  px         
+    16      0.587457  2 F  px                12      0.465788  2 F  px         
+    18     -0.260419  2 F  pz                14     -0.206741  2 F  pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.491066D-01
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.6D-01
+ Vector   17  Occ=2.000000D+00  E=-3.483570D-01
+              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.587640  2 F  pz                14      0.465398  2 F  pz         
-    17     -0.252232  2 F  py                13     -0.203132  2 F  py         
+    18      0.536194  2 F  pz                14      0.423836  2 F  pz         
+    16      0.258647  2 F  px                17     -0.244423  2 F  py         
+    12      0.204688  2 F  px                13     -0.197011  2 F  py         
 
- Vector   18  Occ=2.000000D+00  E=-3.307728D-01
-              MO Center=  2.2D-01,  2.6D+00,  9.8D-01, r^2= 1.3D+00
+ Vector   18  Occ=2.000000D+00  E=-3.318312D-01
+              MO Center=  2.2D-01,  2.7D+00,  1.0D+00, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.537225  2 F  py                13      0.438983  2 F  py         
-    20     -0.320078  3 H  s                  6      0.314683  1 C  s          
-    18      0.230137  2 F  pz                14      0.188515  2 F  pz         
-     9      0.187309  1 C  pz         
+    17      0.543393  2 F  py                13      0.443319  2 F  py         
+    20     -0.329188  3 H  s                  6      0.311903  1 C  s          
+    18      0.228293  2 F  pz                14      0.186689  2 F  pz         
+     9      0.181726  1 C  pz         
 
- Vector   19  Occ=0.000000D+00  E= 1.484746D-01
-              MO Center= -1.7D-02, -1.1D-02, -6.0D-02, r^2= 2.5D+00
+ Vector   19  Occ=0.000000D+00  E= 1.363353D-01
+              MO Center= -3.2D-02,  3.9D-02, -7.7D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.784917  1 C  py                36      0.611240  6 Cl py         
-     6     -0.584576  1 C  s                 34      0.372341  6 Cl s          
-     4      0.328809  1 C  py                 9     -0.279196  1 C  pz         
-    32      0.271276  6 Cl py                 7     -0.260667  1 C  px         
-    37     -0.239822  6 Cl pz                35     -0.208967  6 Cl px         
+     8      0.771704  1 C  py                36      0.576565  6 Cl py         
+     6     -0.504067  1 C  s                  4      0.335492  1 C  py         
+    34      0.334394  6 Cl s                  9     -0.273630  1 C  pz         
+    32      0.268902  6 Cl py                 7     -0.258254  1 C  px         
+    37     -0.224675  6 Cl pz                35     -0.195578  6 Cl px         
 
- Vector   20  Occ=0.000000D+00  E= 3.077105D-01
-              MO Center= -5.1D-01,  4.5D-01, -7.7D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 3.051945D-01
+              MO Center= -5.3D-01,  4.5D-01, -7.6D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.009209  1 C  s                 24     -1.397300  5 H  s          
-    22     -1.348608  4 H  s                  9     -0.659586  1 C  pz         
-     7     -0.392121  1 C  px                20     -0.185458  3 H  s          
-    30      0.165739  6 Cl s          
+     6      2.030169  1 C  s                 24     -1.416965  5 H  s          
+    22     -1.338017  4 H  s                  9     -0.634014  1 C  pz         
+     7     -0.392001  1 C  px                20     -0.187111  3 H  s          
+    30      0.159419  6 Cl s          
 
- Vector   21  Occ=0.000000D+00  E= 3.464690D-01
-              MO Center= -4.5D-01,  4.6D-01, -7.9D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.445736D-01
+              MO Center= -4.4D-01,  4.7D-01, -8.0D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.545319  4 H  s                 24     -1.503546  5 H  s          
-     7     -1.251365  1 C  px                 9      0.727124  1 C  pz         
-     3     -0.247415  1 C  px                 8     -0.166293  1 C  py         
+    22      1.577399  4 H  s                 24     -1.490587  5 H  s          
+     7     -1.246429  1 C  px                 9      0.742559  1 C  pz         
+     3     -0.246633  1 C  px                 8     -0.169151  1 C  py         
 
- Vector   22  Occ=0.000000D+00  E= 4.855292D-01
-              MO Center=  9.6D-02,  1.2D+00,  4.2D-01, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 4.854068D-01
+              MO Center=  1.1D-01,  1.2D+00,  4.3D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.296236  3 H  s                  6     -1.085320  1 C  s          
-     9     -1.031703  1 C  pz                 8     -0.916804  1 C  py         
-     7     -0.468342  1 C  px                24     -0.345347  5 H  s          
-    22     -0.338177  4 H  s                 15     -0.310635  2 F  s          
-    17      0.305499  2 F  py                 5     -0.182482  1 C  pz         
+    20      2.392194  3 H  s                  6     -1.157424  1 C  s          
+     9     -1.089331  1 C  pz                 8     -0.916862  1 C  py         
+     7     -0.501209  1 C  px                24     -0.367111  5 H  s          
+    22     -0.359541  4 H  s                 15     -0.298054  2 F  s          
+    17      0.298201  2 F  py                 5     -0.181894  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.307443D-01
-              MO Center=  5.2D-01, -1.5D+00,  5.7D-01, r^2= 2.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.288436D-01
+              MO Center=  5.3D-01, -1.6D+00,  5.7D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.696091  6 Cl s                 34     -1.674729  6 Cl s          
-    32     -0.443649  6 Cl py                26     -0.384410  6 Cl s          
-    36      0.303863  6 Cl py                 8     -0.203021  1 C  py         
-    33      0.190199  6 Cl pz                 6     -0.178398  1 C  s          
-    31      0.153932  6 Cl px         
+    30      1.696180  6 Cl s                 34     -1.658226  6 Cl s          
+    32     -0.435788  6 Cl py                26     -0.386605  6 Cl s          
+    36      0.313908  6 Cl py                 6     -0.205432  1 C  s          
+     8     -0.191029  1 C  py                33      0.183800  6 Cl pz         
+    31      0.156612  6 Cl px         
 
- Vector   24  Occ=0.000000D+00  E= 8.091386D-01
-              MO Center=  3.3D-01, -9.6D-01,  3.6D-01, r^2= 2.4D+00
+ Vector   24  Occ=0.000000D+00  E= 8.067431D-01
+              MO Center=  3.0D-01, -9.2D-01,  3.3D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.919868  6 Cl pz                37     -0.816147  6 Cl pz         
-    32      0.584378  6 Cl py                36     -0.578401  6 Cl py         
-    31      0.339619  6 Cl px                 9     -0.291748  1 C  pz         
-    35     -0.291547  6 Cl px                 8     -0.278395  1 C  py         
-    29     -0.266677  6 Cl pz                19      0.262460  3 H  s          
+    33      0.901191  6 Cl pz                37     -0.791432  6 Cl pz         
+    32      0.573811  6 Cl py                36     -0.559553  6 Cl py         
+     9     -0.373097  1 C  pz                31      0.336308  6 Cl px         
+     8     -0.329206  1 C  py                35     -0.286863  6 Cl px         
+    19      0.284402  3 H  s                 29     -0.261843  6 Cl pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.130088D-01
-              MO Center=  3.5D-01, -1.0D+00,  3.5D-01, r^2= 2.3D+00
+ Vector   25  Occ=0.000000D+00  E= 8.123511D-01
+              MO Center=  3.4D-01, -9.7D-01,  3.4D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.032627  6 Cl px                35     -0.944387  6 Cl px         
-    33     -0.487821  6 Cl pz                37      0.448690  6 Cl pz         
-     7     -0.322519  1 C  px                27     -0.298528  6 Cl px         
-    23     -0.211950  5 H  s                 21      0.199549  4 H  s          
-     3      0.189168  1 C  px                32      0.167277  6 Cl py         
+    31      1.015890  6 Cl px                35     -0.922471  6 Cl px         
+    33     -0.487439  6 Cl pz                37      0.447063  6 Cl pz         
+     7     -0.368324  1 C  px                27     -0.294110  6 Cl px         
+    23     -0.222234  5 H  s                 21      0.213860  4 H  s          
+     3      0.205934  1 C  px                 9      0.182632  1 C  pz         
 
- Vector   26  Occ=0.000000D+00  E= 8.723633D-01
-              MO Center=  1.8D-01, -6.4D-01,  1.5D-01, r^2= 3.1D+00
+ Vector   26  Occ=0.000000D+00  E= 8.734697D-01
+              MO Center=  1.5D-01, -5.8D-01,  1.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.243558  6 Cl py                34      1.209202  6 Cl s          
-     8      0.926384  1 C  py                32     -0.833995  6 Cl py         
-    30     -0.822641  6 Cl s                 37     -0.640638  6 Cl pz         
-    35     -0.520467  6 Cl px                33      0.467426  6 Cl pz         
-    31      0.370074  6 Cl px                 4     -0.339159  1 C  py         
+    36      1.185200  6 Cl py                34      1.137451  6 Cl s          
+     8      0.933602  1 C  py                32     -0.811310  6 Cl py         
+    30     -0.788598  6 Cl s                 37     -0.631362  6 Cl pz         
+    35     -0.522866  6 Cl px                33      0.470472  6 Cl pz         
+    31      0.383660  6 Cl px                 4     -0.364527  1 C  py         
 
- Vector   27  Occ=0.000000D+00  E= 9.487567D-01
-              MO Center= -5.5D-02,  3.6D-01, -5.5D-02, r^2= 2.7D+00
+ Vector   27  Occ=0.000000D+00  E= 9.418082D-01
+              MO Center= -6.1D-02,  3.4D-01, -3.9D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.276518  1 C  px                 9     -0.664919  1 C  pz         
-     3     -0.661523  1 C  px                35     -0.565988  6 Cl px         
-    23      0.475892  5 H  s                 21     -0.448620  4 H  s          
-    31      0.387178  6 Cl px                 5      0.341431  1 C  pz         
-    37      0.306020  6 Cl pz                33     -0.211147  6 Cl pz         
+     7      1.235921  1 C  px                 9     -0.716510  1 C  pz         
+     3     -0.637136  1 C  px                35     -0.568222  6 Cl px         
+    23      0.455883  5 H  s                 21     -0.453578  4 H  s          
+    31      0.406720  6 Cl px                 5      0.366112  1 C  pz         
+    37      0.345488  6 Cl pz                33     -0.251307  6 Cl pz         
 
- Vector   28  Occ=0.000000D+00  E= 9.632649D-01
-              MO Center= -1.7D-01,  1.5D-01, -2.8D-01, r^2= 2.6D+00
+ Vector   28  Occ=0.000000D+00  E= 9.499541D-01
+              MO Center= -1.4D-01,  1.2D-01, -2.6D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.279063  1 C  pz                 5     -0.668140  1 C  pz         
-     8      0.653937  1 C  py                 7      0.586949  1 C  px         
-    37     -0.528645  6 Cl pz                19     -0.447170  3 H  s          
-    33      0.358133  6 Cl pz                36     -0.356708  6 Cl py         
-     3     -0.316769  1 C  px                21      0.296143  4 H  s          
+     9      1.244714  1 C  pz                 8      0.651075  1 C  py         
+     7      0.647238  1 C  px                 5     -0.621959  1 C  pz         
+    37     -0.514866  6 Cl pz                19     -0.448737  3 H  s          
+    36     -0.432976  6 Cl py                33      0.370177  6 Cl pz         
+     3     -0.332499  1 C  px                32      0.314115  6 Cl py         
 
 
  center of mass
  --------------
- x =   0.42455091 y =   0.58140005 z =   0.85498773
+ x =   0.42765594 y =   0.58089522 z =   0.85741933
 
  moments of inertia (a.u.)
  ------------------
-         835.748556787356          38.850371227204         -18.409452677779
-          38.850371227204          84.545615013895        -106.371733328756
-         -18.409452677779        -106.371733328756         793.014386359107
+         846.738997800938          40.267454160320         -18.815275149571
+          40.267454160320          85.436174760790        -105.880684388778
+         -18.815275149571        -105.880684388778         803.924560084140
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.64   1.99  0.38  1.50  1.23  1.54
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.38
-    3 H    1     0.67   0.44  0.23
-    4 H    1     0.72   0.47  0.25
-    5 H    1     0.73   0.48  0.25
-    6 Cl  17    17.41   2.00  1.96  5.91  1.10  2.96  0.91  2.58
+    1 C    6     6.61   1.99  0.39  1.50  1.22  1.51
+    2 F    9     9.84   1.98  0.42  2.47  1.58  3.39
+    3 H    1     0.67   0.46  0.21
+    4 H    1     0.72   0.48  0.24
+    5 H    1     0.72   0.48  0.24
+    6 Cl  17    17.44   2.00  1.96  5.91  1.10  2.96  0.91  2.61
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -43524,19 +38792,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.997423      0.000000     13.194045
-     1   0 1 0     -3.163255      0.000000     20.521100
-     1   0 0 1     -2.492238      0.000000     26.959933
+     1   1 0 0     -1.039890      0.000000     13.295739
+     1   0 1 0     -3.131782      0.000000     20.485905
+     1   0 0 1     -2.556473      0.000000     27.039132
 
-     2   2 0 0    -19.691846      0.000000     19.266550
-     2   1 1 0     -1.404412      0.000000    -11.627793
-     2   1 0 1     -1.154355      0.000000     21.184813
-     2   0 2 0    -48.444463      0.000000    383.566184
-     2   0 1 1     -9.152846      0.000000     65.057458
-     2   0 0 2    -23.267755      0.000000     57.822840
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -19.668446      0.000000     19.546382
+     2   1 1 0     -1.397554      0.000000    -12.267571
+     2   1 0 1     -1.175362      0.000000     21.506212
+     2   0 2 0    -49.001254      0.000000    388.506177
+     2   0 1 1     -9.276903      0.000000     64.796158
+     2   0 0 2    -23.271645      0.000000     58.175929
 
                               NWChem Gradients Module
                               -----------------------
@@ -43553,42 +38818,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.412076   1.073293  -0.545434    0.078996   0.107866  -0.078034
-   2 F       0.458127   5.530937   2.057030   -0.000510   0.008483   0.000873
-   3 H       0.156271   2.454897   0.772371   -0.004856  -0.027265  -0.015895
-   4 H       0.533998   1.072119  -2.335266    0.000534  -0.002683   0.002044
-   5 H      -2.393261   0.684575  -0.671951    0.002560  -0.003351   0.001317
-   6 Cl      0.779197  -2.347570   0.820830   -0.076724  -0.083049   0.089695
+   1 C      -0.422199   1.112978  -0.556393    0.007369   0.060301   0.020372
+   2 F       0.460312   5.555512   2.060802   -0.002968   0.005250  -0.001014
+   3 H       0.159588   2.412919   0.762931   -0.009955  -0.042804  -0.029365
+   4 H       0.528421   1.081019  -2.331391   -0.000984  -0.003906   0.005265
+   5 H      -2.391490   0.680283  -0.665686    0.003957  -0.004823   0.001660
+   6 Cl      0.787623  -2.374458   0.827319    0.002582  -0.014018   0.003082
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
+                 |  CPU   |       0.00   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
+                 |  WALL  |       0.00   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     8
- neb: final energy  -595.64925263988789     
+ neb: final energy  -595.64546594906983     
  neb: running bead                     9
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.45763921    0.99912531   -0.63617209     2.000
+     2    0.62133042    5.64223012    2.36509176     1.720
+     3    0.06053615    2.47176643    0.61073057     1.300
+     4    0.49330471    0.95920426   -2.42339737     1.300
+     5   -2.43304677    0.57671459   -0.76824633     1.300
+     6    0.83777127   -2.18078883    0.94957461     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     20,     0 )       0
+    2 (     29,     0 )       0
+    3 (      7,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      111
+ molecular surface =    105.282 angstrom**2
+ molecular volume  =     64.800 angstrom**3
+ G(cav/disp)       =      1.386 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -43597,31 +38888,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.44985333    0.97889486   -0.62821095     2.000
-     2    0.62191176    5.61588510    2.36342735     1.720
-     3    0.05704219    2.49989527    0.61274461     1.300
-     4    0.48979340    0.95786585   -2.42770887     1.300
-     5   -2.43433434    0.57779490   -0.77415233     1.300
-     6    0.83769684   -2.16208455    0.95148114     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   192 )     192
-    2 (     29,   500 )     500
-    3 (      0,     0 )       0
-    4 (     14,   164 )     164
-    5 (     14,   156 )     156
-    6 (     26,   444 )     444
- number of -cosmo- surface points =      105
- molecular surface =     91.379 angstrom**2
- molecular volume  =     56.342 angstrom**3
- G(cav/disp)       =      1.317 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -43657,7 +38923,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at      96.7s
+ Forming initial guess at      93.2s
 
 
  Loading old vectors from job with title :
@@ -43665,7 +38931,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at      96.7s
+ Starting SCF solution at      93.2s
 
 
 
@@ -43679,289 +38945,274 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.810D+04 #integrals = 1.728D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6507884955  1.92D-02  6.79D-03     95.0
-                 2     -595.6508256562  1.01D-03  8.28D-04     95.0
-                 3     -595.6508269071  2.07D-04  1.77D-04     95.1
-                 4     -595.6508273807  3.93D-05  3.37D-05     95.2
-                 5     -595.6508272467  5.29D-06  4.10D-06     95.3
-                 6     -595.6508272637  1.51D-06  1.01D-06     95.3
-                 7     -595.6508273375  3.56D-07  1.98D-07     95.4
+                 1     -595.6511571787  6.71D-07  3.52D-07     93.2
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6508273375
- (electrostatic) solvation energy =       595.6508273375 (******** kcal/mol)
+                 sol phase energy =      -595.6511571787
+ (electrostatic) solvation energy =       595.6511571787 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.650827337528
-      One-electron energy =  -1003.994961591628
-      Two-electron energy =    319.836366859443
- Nuclear repulsion energy =     82.091984937089
-             COSMO energy =      6.415782457569
+         Total SCF energy =   -595.651157178741
+      One-electron energy =  -1003.311146132023
+      Two-electron energy =    319.451591382459
+ Nuclear repulsion energy =     81.707364043995
+             COSMO energy =      6.501033526828
 
-        Time for solution =      0.6s
+        Time for solution =      0.0s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0753
-    2  -25.8069
-    3  -11.2221
-    4  -10.4679
-    5   -7.9316
-    6   -7.9284
-    7   -7.9284
-    8   -1.2325
-    9   -1.0821
-   10   -0.9135
-   11   -0.6061
-   12   -0.6040
-   13   -0.4827
-   14   -0.4337
-   15   -0.4324
-   16   -0.3433
-   17   -0.3431
-   18   -0.3273
-   19    0.1604
-   20    0.3077
-   21    0.3432
-   22    0.4586
-   23    0.7298
-   24    0.8087
-   25    0.8102
-   26    0.8651
-   27    0.9502
-   28    0.9661
+    1 -104.0757
+    2  -25.8102
+    3  -11.2266
+    4  -10.4680
+    5   -7.9317
+    6   -7.9285
+    7   -7.9285
+    8   -1.2360
+    9   -1.0810
+   10   -0.9197
+   11   -0.6151
+   12   -0.6092
+   13   -0.4803
+   14   -0.4350
+   15   -0.4335
+   16   -0.3468
+   17   -0.3466
+   18   -0.3316
+   19    0.1524
+   20    0.3055
+   21    0.3419
+   22    0.4535
+   23    0.7281
+   24    0.8065
+   25    0.8089
+   26    0.8648
+   27    0.9451
+   28    0.9561
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.232481D+00
+ Vector    8  Occ=2.000000D+00  E=-1.235975D+00
               MO Center=  3.3D-01,  3.0D+00,  1.2D+00, r^2= 3.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.828464  2 F  s                 10     -0.253281  2 F  s          
-    11      0.229673  2 F  s          
+    15      0.828937  2 F  s                 10     -0.253324  2 F  s          
+    11      0.229590  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.082101D+00
-              MO Center=  2.5D-01, -6.9D-01,  2.7D-01, r^2= 1.4D+00
+ Vector    9  Occ=2.000000D+00  E=-1.080951D+00
+              MO Center=  2.5D-01, -6.8D-01,  2.6D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.504712  6 Cl s                 34      0.408270  6 Cl s          
-    26     -0.401842  6 Cl s                  6      0.321061  1 C  s          
+    30      0.501365  6 Cl s                 34      0.407844  6 Cl s          
+    26     -0.399507  6 Cl s                  6      0.326022  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.135270D-01
-              MO Center= -1.0D-01,  1.4D-01, -1.7D-01, r^2= 2.0D+00
+ Vector   10  Occ=2.000000D+00  E=-9.196849D-01
+              MO Center= -9.5D-02,  1.4D-01, -1.6D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.585491  1 C  s                 34     -0.337040  6 Cl s          
-    30     -0.291655  6 Cl s                 26      0.241802  6 Cl s          
-     1     -0.184902  1 C  s                  2      0.183960  1 C  s          
+     6      0.579693  1 C  s                 34     -0.339241  6 Cl s          
+    30     -0.296403  6 Cl s                 26      0.245795  6 Cl s          
+     1     -0.184450  1 C  s                  2      0.185227  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.060691D-01
-              MO Center= -1.9D-01,  6.5D-01, -1.3D-01, r^2= 1.5D+00
+ Vector   11  Occ=2.000000D+00  E=-6.151489D-01
+              MO Center= -1.8D-01,  6.6D-01, -1.5D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.268047  1 C  pz                19      0.236827  3 H  s          
-     9      0.233316  1 C  pz                 4      0.229815  1 C  py         
-     8      0.202321  1 C  py                 3      0.169002  1 C  px         
+     5      0.280397  1 C  pz                19      0.242012  3 H  s          
+     9      0.237784  1 C  pz                 4      0.230397  1 C  py         
+     8      0.197145  1 C  py                 3      0.158717  1 C  px         
 
- Vector   12  Occ=2.000000D+00  E=-6.039773D-01
-              MO Center= -2.7D-01,  3.8D-01, -5.0D-01, r^2= 1.4D+00
+ Vector   12  Occ=2.000000D+00  E=-6.091951D-01
+              MO Center= -2.9D-01,  3.9D-01, -5.0D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.316071  1 C  px                 7      0.255168  1 C  px         
-    21      0.227862  4 H  s                  5     -0.217901  1 C  pz         
-    23     -0.201981  5 H  s                  9     -0.178590  1 C  pz         
-    22      0.166756  4 H  s          
+     3      0.325178  1 C  px                 7      0.261249  1 C  px         
+    21      0.225776  4 H  s                  5     -0.209241  1 C  pz         
+    23     -0.209004  5 H  s                  9     -0.170275  1 C  pz         
+    22      0.162088  4 H  s                 24     -0.152244  5 H  s          
 
- Vector   13  Occ=2.000000D+00  E=-4.826513D-01
-              MO Center=  2.5D-01, -6.7D-01,  2.7D-01, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-4.802659D-01
+              MO Center=  2.5D-01, -6.8D-01,  2.8D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.423873  6 Cl py                36      0.331239  6 Cl py         
-     8     -0.200923  1 C  py                28     -0.199805  6 Cl py         
-    33     -0.191821  6 Cl pz                 4     -0.187783  1 C  py         
-    31     -0.160684  6 Cl px         
+    32      0.427024  6 Cl py                36      0.338955  6 Cl py         
+    28     -0.201454  6 Cl py                 8     -0.198891  1 C  py         
+    33     -0.187976  6 Cl pz                 4     -0.184557  1 C  py         
+    31     -0.158561  6 Cl px         
 
- Vector   14  Occ=2.000000D+00  E=-4.337231D-01
-              MO Center=  4.0D-01, -9.8D-01,  4.8D-01, r^2= 1.7D+00
+ Vector   14  Occ=2.000000D+00  E=-4.350304D-01
+              MO Center=  4.1D-01, -1.0D+00,  4.8D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.429106  6 Cl pz                37      0.393606  6 Cl pz         
-    32      0.295588  6 Cl py                36      0.270930  6 Cl py         
-    31      0.258124  6 Cl px                35      0.237251  6 Cl px         
-    29     -0.198923  6 Cl pz         
+    33      0.450820  6 Cl pz                37      0.413898  6 Cl pz         
+    32      0.289698  6 Cl py                36      0.266389  6 Cl py         
+    31      0.230692  6 Cl px                35      0.211879  6 Cl px         
+    29     -0.209129  6 Cl pz         
 
- Vector   15  Occ=2.000000D+00  E=-4.324227D-01
-              MO Center=  3.9D-01, -1.0D+00,  4.3D-01, r^2= 1.5D+00
+ Vector   15  Occ=2.000000D+00  E=-4.335191D-01
+              MO Center=  4.0D-01, -1.1D+00,  4.4D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.486155  6 Cl px                35      0.446943  6 Cl px         
-    33     -0.319847  6 Cl pz                37     -0.293646  6 Cl pz         
-    27     -0.225281  6 Cl px         
+    31      0.501993  6 Cl px                35      0.462013  6 Cl px         
+    33     -0.293821  6 Cl pz                37     -0.270031  6 Cl pz         
+    27     -0.232752  6 Cl px         
 
- Vector   16  Occ=2.000000D+00  E=-3.433038D-01
-              MO Center=  3.3D-01,  3.0D+00,  1.2D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.634466  2 F  px                12      0.503044  2 F  px         
-
- Vector   17  Occ=2.000000D+00  E=-3.431094D-01
+ Vector   16  Occ=2.000000D+00  E=-3.468371D-01
               MO Center=  3.3D-01,  3.0D+00,  1.3D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.555148  2 F  pz                14      0.439921  2 F  pz         
-    17     -0.321254  2 F  py                13     -0.255466  2 F  py         
+    16      0.522613  2 F  px                12      0.414317  2 F  px         
+    18     -0.362776  2 F  pz                14     -0.287546  2 F  pz         
 
- Vector   18  Occ=2.000000D+00  E=-3.272511D-01
-              MO Center=  3.0D-01,  2.8D+00,  1.1D+00, r^2= 1.1D+00
+ Vector   17  Occ=2.000000D+00  E=-3.466032D-01
+              MO Center=  3.3D-01,  3.0D+00,  1.3D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.513972  2 F  py                13      0.417015  2 F  py         
-    20     -0.333109  3 H  s                  6      0.301100  1 C  s          
-    18      0.288439  2 F  pz                14      0.234462  2 F  pz         
-     8      0.169813  1 C  py                 9      0.163211  1 C  pz         
+    18      0.435611  2 F  pz                16      0.364352  2 F  px         
+    14      0.344964  2 F  pz                17     -0.305305  2 F  py         
+    12      0.288763  2 F  px                13     -0.242830  2 F  py         
 
- Vector   19  Occ=0.000000D+00  E= 1.603543D-01
-              MO Center=  7.0D-03, -9.0D-02, -3.4D-02, r^2= 2.5D+00
+ Vector   18  Occ=2.000000D+00  E=-3.316063D-01
+              MO Center=  3.0D-01,  2.8D+00,  1.2D+00, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8     -0.768863  1 C  py                 6      0.745818  1 C  s          
-    36     -0.647472  6 Cl py                34     -0.451778  6 Cl s          
-     9      0.350842  1 C  pz                37      0.323326  6 Cl pz         
-     4     -0.299690  1 C  py                 7      0.296852  1 C  px         
-    32     -0.264145  6 Cl py                35      0.263492  6 Cl px         
+    17      0.516587  2 F  py                13      0.418403  2 F  py         
+    20     -0.341031  3 H  s                  6      0.301816  1 C  s          
+    18      0.286182  2 F  pz                14      0.232324  2 F  pz         
+     8      0.163450  1 C  py                 9      0.162906  1 C  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.077156D-01
+ Vector   19  Occ=0.000000D+00  E= 1.523738D-01
+              MO Center= -3.0D-03, -6.6D-02, -4.6D-02, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.761907  1 C  py                 6     -0.691168  1 C  s          
+    36      0.628103  6 Cl py                34      0.426947  6 Cl s          
+     9     -0.349224  1 C  pz                37     -0.310603  6 Cl pz         
+     4      0.304320  1 C  py                 7     -0.294550  1 C  px         
+    32      0.264984  6 Cl py                35     -0.253696  6 Cl px         
+
+ Vector   20  Occ=0.000000D+00  E= 3.054908D-01
               MO Center= -5.2D-01,  4.0D-01, -8.1D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.982569  1 C  s                 24     -1.384650  5 H  s          
-    22     -1.347081  4 H  s                  9     -0.682124  1 C  pz         
-     7     -0.400119  1 C  px                20     -0.197990  3 H  s          
-    30      0.175111  6 Cl s                  5     -0.150581  1 C  pz         
+     6      2.011856  1 C  s                 24     -1.384069  5 H  s          
+    22     -1.346543  4 H  s                  9     -0.658107  1 C  pz         
+     7     -0.383811  1 C  px                20     -0.219715  3 H  s          
+    30      0.172659  6 Cl s          
 
- Vector   21  Occ=0.000000D+00  E= 3.431539D-01
+ Vector   21  Occ=0.000000D+00  E= 3.419159D-01
               MO Center= -4.8D-01,  4.0D-01, -8.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.530072  4 H  s                 24     -1.495324  5 H  s          
-     7     -1.250406  1 C  px                 9      0.720281  1 C  pz         
-     3     -0.246764  1 C  px                 8     -0.161878  1 C  py         
+    22      1.540029  4 H  s                 24     -1.504388  5 H  s          
+     7     -1.255831  1 C  px                 9      0.725084  1 C  pz         
+     3     -0.246253  1 C  px                 8     -0.161390  1 C  py         
 
- Vector   22  Occ=0.000000D+00  E= 4.585818D-01
-              MO Center=  3.1D-02,  1.3D+00,  3.2D-01, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 4.534819D-01
+              MO Center=  3.5D-02,  1.3D+00,  3.2D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.123309  3 H  s                  6     -0.963424  1 C  s          
-     8     -0.932676  1 C  py                 9     -0.930781  1 C  pz         
-     7     -0.408795  1 C  px                24     -0.343626  5 H  s          
-    22     -0.337966  4 H  s                 17      0.247847  2 F  py         
-    15     -0.236036  2 F  s                  4     -0.180136  1 C  py         
+    20      2.174361  3 H  s                  6     -0.986099  1 C  s          
+     9     -0.963968  1 C  pz                 8     -0.935502  1 C  py         
+     7     -0.430299  1 C  px                24     -0.370153  5 H  s          
+    22     -0.356776  4 H  s                 17      0.244619  2 F  py         
+    15     -0.228477  2 F  s                  4     -0.175126  1 C  py         
 
- Vector   23  Occ=0.000000D+00  E= 7.297585D-01
-              MO Center=  5.7D-01, -1.4D+00,  6.5D-01, r^2= 2.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.280520D-01
+              MO Center=  5.6D-01, -1.4D+00,  6.5D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34     -1.702452  6 Cl s                 30      1.692787  6 Cl s          
-    32     -0.434812  6 Cl py                26     -0.379880  6 Cl s          
-    36      0.274026  6 Cl py                33      0.222868  6 Cl pz         
-     8     -0.220382  1 C  py                31      0.183031  6 Cl px         
+    30      1.694561  6 Cl s                 34     -1.693407  6 Cl s          
+    32     -0.429002  6 Cl py                26     -0.381523  6 Cl s          
+    36      0.278937  6 Cl py                33      0.222080  6 Cl pz         
+     8     -0.213585  1 C  py                31      0.177958  6 Cl px         
+     6     -0.157028  1 C  s          
 
- Vector   24  Occ=0.000000D+00  E= 8.087403D-01
-              MO Center=  3.8D-01, -9.4D-01,  4.3D-01, r^2= 2.3D+00
+ Vector   24  Occ=0.000000D+00  E= 8.065035D-01
+              MO Center=  3.6D-01, -9.3D-01,  4.1D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.823766  6 Cl pz                37     -0.741731  6 Cl pz         
-    32      0.676014  6 Cl py                36     -0.655398  6 Cl py         
-    31      0.467097  6 Cl px                35     -0.416893  6 Cl px         
-    29     -0.237920  6 Cl pz                19      0.233292  3 H  s          
-     8     -0.229328  1 C  py                 9     -0.196559  1 C  pz         
+    33      0.895809  6 Cl pz                37     -0.801946  6 Cl pz         
+    32      0.652583  6 Cl py                36     -0.630019  6 Cl py         
+    31      0.316442  6 Cl px                35     -0.275603  6 Cl px         
+     8     -0.259566  1 C  py                 9     -0.258635  1 C  pz         
+    29     -0.259047  6 Cl pz                19      0.248090  3 H  s          
 
- Vector   25  Occ=0.000000D+00  E= 8.101958D-01
-              MO Center=  3.7D-01, -9.5D-01,  4.2D-01, r^2= 2.3D+00
+ Vector   25  Occ=0.000000D+00  E= 8.089072D-01
+              MO Center=  3.7D-01, -9.4D-01,  4.0D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.977323  6 Cl px                35     -0.901385  6 Cl px         
-    33     -0.623329  6 Cl pz                37      0.574196  6 Cl pz         
-    27     -0.281891  6 Cl px                 7     -0.259299  1 C  px         
-    21      0.205434  4 H  s                 23     -0.191137  5 H  s          
-    29      0.179808  6 Cl pz                 3      0.164898  1 C  px         
+    31      1.031594  6 Cl px                35     -0.946756  6 Cl px         
+    33     -0.492600  6 Cl pz                37      0.454100  6 Cl pz         
+     7     -0.299332  1 C  px                27     -0.297782  6 Cl px         
+    23     -0.210702  5 H  s                 21      0.195522  4 H  s          
+     3      0.182980  1 C  px                32      0.178049  6 Cl py         
 
- Vector   26  Occ=0.000000D+00  E= 8.651441D-01
-              MO Center=  2.3D-01, -6.7D-01,  2.4D-01, r^2= 3.0D+00
+ Vector   26  Occ=0.000000D+00  E= 8.647880D-01
+              MO Center=  2.1D-01, -6.3D-01,  2.1D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.320483  6 Cl s                 36      1.253041  6 Cl py         
-     8      0.902740  1 C  py                30     -0.867208  6 Cl s          
-    32     -0.814321  6 Cl py                37     -0.740365  6 Cl pz         
-    35     -0.579603  6 Cl px                33      0.507435  6 Cl pz         
-    31      0.392784  6 Cl px                 9     -0.382164  1 C  pz         
+    34      1.277920  6 Cl s                 36      1.224113  6 Cl py         
+     8      0.914245  1 C  py                30     -0.844804  6 Cl s          
+    32     -0.802165  6 Cl py                37     -0.735592  6 Cl pz         
+    35     -0.569044  6 Cl px                33      0.511818  6 Cl pz         
+    31      0.389129  6 Cl px                 9     -0.367078  1 C  pz         
 
- Vector   27  Occ=0.000000D+00  E= 9.501587D-01
-              MO Center= -8.4D-02,  3.6D-01, -9.0D-02, r^2= 2.6D+00
+ Vector   27  Occ=0.000000D+00  E= 9.451337D-01
+              MO Center= -8.2D-02,  3.5D-01, -8.5D-02, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.267921  1 C  px                 9     -0.714281  1 C  pz         
-     3     -0.657832  1 C  px                35     -0.563442  6 Cl px         
-    23      0.469194  5 H  s                 21     -0.465940  4 H  s          
-     5      0.369055  1 C  pz                31      0.360717  6 Cl px         
-    37      0.318092  6 Cl pz                33     -0.204900  6 Cl pz         
+     7      1.268087  1 C  px                 9     -0.713722  1 C  pz         
+     3     -0.653599  1 C  px                35     -0.569164  6 Cl px         
+    23      0.465104  5 H  s                 21     -0.461287  4 H  s          
+    31      0.373934  6 Cl px                 5      0.368305  1 C  pz         
+    37      0.322550  6 Cl pz                33     -0.213913  6 Cl pz         
 
- Vector   28  Occ=0.000000D+00  E= 9.661306D-01
-              MO Center= -1.9D-01,  1.6D-01, -3.3D-01, r^2= 2.5D+00
+ Vector   28  Occ=0.000000D+00  E= 9.560952D-01
+              MO Center= -1.8D-01,  1.4D-01, -3.1D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.225397  1 C  pz                 8      0.786062  1 C  py         
-     5     -0.638526  1 C  pz                 7      0.593020  1 C  px         
-    37     -0.474195  6 Cl pz                19     -0.471050  3 H  s          
-    36     -0.390409  6 Cl py                 4     -0.364965  1 C  py         
-     3     -0.314219  1 C  px                33      0.293209  6 Cl pz         
+     9      1.219461  1 C  pz                 8      0.792514  1 C  py         
+     5     -0.617195  1 C  pz                 7      0.591239  1 C  px         
+    19     -0.480219  3 H  s                 37     -0.475888  6 Cl pz         
+    36     -0.428013  6 Cl py                 4     -0.370448  1 C  py         
+    33      0.305823  6 Cl pz                 3     -0.302555  1 C  px         
 
 
  center of mass
  --------------
- x =   0.49003855 y =   0.67981738 z =   0.98601126
+ x =   0.48868309 y =   0.68070333 z =   0.98423835
 
  moments of inertia (a.u.)
  ------------------
-         832.177528020476          26.049716546460         -26.588877056009
-          26.049716546460         106.328493824632        -125.348374554475
-         -26.588877056009        -125.348374554475         773.780108704819
+         841.262136077618          26.508658324029         -26.763538026669
+          26.508658324029         106.844829311979        -125.990588865030
+         -26.763538026669        -125.990588865030         782.677419657738
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.69   1.99  0.37  1.52  1.23  1.58
+    1 C    6     6.67   1.99  0.38  1.52  1.23  1.56
     2 F    9     9.85   1.98  0.42  2.47  1.58  3.39
-    3 H    1     0.69   0.44  0.25
-    4 H    1     0.72   0.47  0.25
+    3 H    1     0.70   0.45  0.25
+    4 H    1     0.72   0.47  0.24
     5 H    1     0.72   0.47  0.25
-    6 Cl  17    17.32   2.00  1.96  5.91  1.10  2.97  0.90  2.49
+    6 Cl  17    17.34   2.00  1.96  5.91  1.10  2.97  0.90  2.51
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -43970,19 +39221,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -1.132310      0.000000     15.251433
-     1   0 1 0     -3.620188      0.000000     23.696454
-     1   0 0 1     -2.821992      0.000000     31.087643
+     1   1 0 0     -1.154063      0.000000     15.209044
+     1   0 1 0     -3.630585      0.000000     23.709098
+     1   0 0 1     -2.862304      0.000000     31.030649
 
-     2   2 0 0    -19.807393      0.000000     22.793823
-     2   1 1 0     -2.363339      0.000000     -2.793593
-     2   1 0 1     -1.628831      0.000000     29.204525
-     2   0 2 0    -49.143990      0.000000    376.562093
-     2   0 1 1    -11.003727      0.000000     79.551885
-     2   0 0 2    -24.475626      0.000000     74.898910
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -19.770862      0.000000     22.829428
+     2   1 1 0     -2.375129      0.000000     -3.031631
+     2   1 0 1     -1.635696      0.000000     29.206980
+     2   0 2 0    -49.572366      0.000000    380.713936
+     2   0 1 1    -11.110207      0.000000     79.823857
+     2   0 0 2    -24.468466      0.000000     74.936033
 
                               NWChem Gradients Module
                               -----------------------
@@ -43999,46 +39247,219 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.449853   0.978895  -0.628211   -0.002679   0.011110  -0.006442
-   2 F       0.621912   5.615885   2.363427    0.001640   0.010781   0.004744
-   3 H       0.057042   2.499895   0.612745   -0.002295  -0.015323  -0.007969
-   4 H       0.489793   0.957866  -2.427709    0.000609  -0.001810  -0.000047
-   5 H      -2.434334   0.577795  -0.774152    0.000073  -0.002469   0.000284
-   6 Cl      0.837697  -2.162085   0.951481    0.002652  -0.002289   0.009430
+   1 C      -0.457639   0.999125  -0.636172    0.000122   0.027823   0.006439
+   2 F       0.621330   5.642230   2.365092    0.000189   0.008539   0.002677
+   3 H       0.060536   2.471766   0.610731   -0.004000  -0.023298  -0.012750
+   4 H       0.493305   0.959204  -2.423397    0.000379  -0.002677   0.001504
+   5 H      -2.433047   0.576715  -0.768246    0.001958  -0.003088   0.000946
+   6 Cl      0.837771  -2.180789   0.949575    0.001353  -0.007298   0.001183
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
+                 |  CPU   |       0.00   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
+                 |  WALL  |       0.00   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     9
- neb: final energy  -595.65082733752809     
- neb: sum0a,sum0b,sum0,sum0_old=   4.1916450229468633E-002   7.0086558383060979E-002   7.0086558383060979E-002   4.1916450229468633E-002                    1 F   5.0000000000000010E-002
- neb: sum,sum0,sum0_old=  0.17450344625926195        7.0086558383060979E-002   4.1916450229468633E-002
- neb: |<s|s>|,<g|s>=   2.0473507327634081E-002  0.17450344625926195     
- neb: taking fixed point step, running internal beads
+ neb: final energy  -595.65115717874073     
+ neb: imax,Gmax=                  109  0.12411458064312554     
+
+ neb: Path Energy #                    7
+ neb: ----------------------------
+ neb:                     1  -595.76451116536055     
+ neb:                     2  -595.75178143592996     
+ neb:                     3  -595.71342942583647     
+ neb:                     4  -595.66437401930989     
+ neb:                     5  -595.63166527389592     
+ neb:                     6  -595.62623753102321     
+ neb:                     7  -595.63484383621369     
+ neb:                     8  -595.64546594906983     
+ neb:                     9  -595.65115717874073     
+ neb:                    10  -595.64853155068727     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.596E+03                                                *                           
+ neb:   :                                              *                  *                 
+ neb:   :                                                                                   
+ neb:   :                                                                          *       *
+ neb:   :                                                                                   
+ neb:   :                                    *                                              
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                           *                                                       
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                 *                                                                 
+ neb:   :                                                                                   
+ neb: -0.596E+03 *                                                                          
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.550E+01                            0.100E+02
+ neb:                                            Path
+
+ XYZ FILE for bead_list:bead                                              
+ ------------------------------------------
+                    6
+energy=   -595.764511
+C          -0.129967    1.217025    0.011417
+F          -0.349175    2.621331   -0.010145
+H           0.429645    0.964579    0.895286
+H           0.422060    0.933614   -0.867230
+H          -1.081276    0.715716    0.024032
+Cl          0.244232   -1.971061   -0.001723
+                    6
+energy=   -595.751781
+C          -0.150854    1.158601   -0.037072
+F          -0.259467    2.645377    0.150604
+H           0.385999    0.985888    0.829565
+H           0.397258    0.882519   -0.926354
+H          -1.111894    0.666685   -0.037612
+Cl          0.274476   -1.857867    0.072506
+                    6
+energy=   -595.713429
+C          -0.169690    1.078315   -0.087637
+F          -0.172528    2.686270    0.310805
+H           0.341897    1.021546    0.766611
+H           0.376548    0.829127   -0.984830
+H          -1.143276    0.614782   -0.095563
+Cl          0.302568   -1.748836    0.142252
+                    6
+energy=   -595.664374
+C          -0.183706    0.974651   -0.135843
+F          -0.091138    2.742501    0.465609
+H           0.296802    1.072471    0.705115
+H           0.359534    0.778193   -1.038551
+H          -1.172532    0.564928   -0.147187
+Cl          0.326558   -1.651541    0.202495
+                    6
+energy=   -595.631665
+C          -0.192737    0.860975   -0.178160
+F          -0.011952    2.800052    0.617212
+H           0.248277    1.132559    0.639673
+H           0.343246    0.729224   -1.087951
+H          -1.198526    0.517187   -0.195473
+Cl          0.347210   -1.558793    0.256338
+                    6
+energy=   -595.626238
+C          -0.200283    0.754397   -0.215169
+F           0.069527    2.849804    0.770417
+H           0.195354    1.191671    0.566158
+H           0.325132    0.677827   -1.135437
+H          -1.221712    0.467687   -0.244950
+Cl          0.367499   -1.460182    0.310621
+                    6
+energy=   -595.634844
+C          -0.218367    0.673387   -0.263052
+F           0.155055    2.894079    0.928372
+H           0.139766    1.238715    0.486025
+H           0.307592    0.621307   -1.184272
+H          -1.245304    0.414297   -0.297852
+Cl          0.396775   -1.360581    0.382416
+                    6
+energy=   -595.645466
+C          -0.223418    0.588962   -0.294430
+F           0.243587    2.939849    1.090529
+H           0.084450    1.276861    0.403726
+H           0.279628    0.572050   -1.233718
+H          -1.265522    0.359990   -0.352266
+Cl          0.416792   -1.256509    0.437798
+                    6
+energy=   -595.651157
+C          -0.242172    0.528714   -0.336648
+F           0.328794    2.985738    1.251552
+H           0.032034    1.308002    0.323185
+H           0.261046    0.507589   -1.282406
+H          -1.287512    0.305184   -0.406538
+Cl          0.443329   -1.154023    0.502493
+                    6
+energy=   -595.648532
+C          -0.260082    0.465317   -0.381633
+F           0.414123    3.040166    1.412717
+H          -0.019845    1.332382    0.243257
+H           0.240698    0.451436   -1.331036
+H          -1.309431    0.250979   -0.459095
+Cl          0.470054   -1.059075    0.567428
+
+      
+     NEB Method
+     algorithm      =         3 (QN Fixed Point - Damped Verlet)
+     maxiter        =        10
+     nbeads         =        10
+     nhist          =        10
+     natoms         =         6
+     system type    =         0
+     stepsize       = 0.100E+00
+     trust          = 0.100E+00
+     kbeads         = 0.100E+00
+     Gmax tolerance = 0.450E-03
+     Grms tolerance = 0.300E-03
+     Xmax tolerance = 0.180E-03
+     Xrms tolerance = 0.120E-03
+     First Replica  = frozen
+     Last Replica   = frozen
+      
+
+     Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
+     ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
+@neb    7    -595.669532    -595.631665    -595.764511    -595.626238  0.12411  0.02230  0.00000  0.00000     93.7
+                                                       ok       ok  
+
+ it,converged=                    7 F
+ neb: iteration #                    8
+ neb: using damped Verlet algorithm
  neb: running bead                     2
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.28507347    2.18944022   -0.07005616     2.000
+     2   -0.49032100    4.99903989    0.28460060     1.720
+     3    0.72943219    1.86305951    1.56765136     1.300
+     4    0.75070925    1.66771974   -1.75055615     1.300
+     5   -2.10117547    1.25985349   -0.07107569     1.300
+     6    0.51868497   -3.51086194    0.13701683     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     24,     0 )       0
+    3 (     13,     0 )       0
+    4 (     14,     0 )       0
+    5 (     14,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      111
+ molecular surface =    106.867 angstrom**2
+ molecular volume  =     65.896 angstrom**3
+ G(cav/disp)       =      1.394 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -44047,31 +39468,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.28785852    2.20758342   -0.07016427     2.000
-     2   -0.48934270    4.97562581    0.28244557     1.720
-     3    0.73541970    1.83550576    1.57074527     1.300
-     4    0.74343319    1.67664388   -1.75653712     1.300
-     5   -2.10507384    1.26819321   -0.08079432     1.300
-     6    0.52567868   -3.49530065    0.15188583     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   173 )     173
-    2 (     24,   362 )     362
-    3 (      9,   133 )     133
-    4 (     10,   142 )     142
-    5 (     14,   135 )     135
-    6 (     28,   508 )     508
- number of -cosmo- surface points =      104
- molecular surface =     90.138 angstrom**2
- molecular volume  =     55.654 angstrom**3
- G(cav/disp)       =      1.311 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -44107,7 +39503,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at      97.8s
+ Forming initial guess at      94.1s
 
 
  Loading old vectors from job with title :
@@ -44115,7 +39511,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at      97.8s
+ Starting SCF solution at      94.1s
 
 
 
@@ -44128,286 +39524,264 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 104
-rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 104
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.817D+04 #integrals = 1.676D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.7533725088  3.74D-02  1.07D-02     96.0
-                 2     -595.7534598437  6.43D-04  2.56D-04     96.1
-                 3     -595.7534592395  4.64D-05  2.20D-05     96.2
-                 4     -595.7534595072  4.21D-06  1.76D-06     96.3
-                 5     -595.7534593543  7.44D-07  1.99D-07     96.3
+                 1     -595.7517814450  4.36D-07  1.31D-07     94.1
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7534593543
- (electrostatic) solvation energy =       595.7534593543 (******** kcal/mol)
+                 sol phase energy =      -595.7517814450
+ (electrostatic) solvation energy =       595.7517814450 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.753459354289
-      One-electron energy =  -1001.409629675289
-      Two-electron energy =    318.192344532203
- Nuclear repulsion energy =     80.942353361303
-             COSMO energy =      6.521472427494
+         Total SCF energy =   -595.751781444953
+      One-electron energy =  -1000.810682848480
+      Two-electron energy =    317.865706247863
+ Nuclear repulsion energy =     80.584463209870
+             COSMO energy =      6.608731945794
 
-        Time for solution =      0.4s
+        Time for solution =      0.0s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9728
-    2  -26.0969
-    3  -11.2221
-    4  -10.3618
-    5   -7.8246
-    6   -7.8246
-    7   -7.8246
-    8   -1.5121
-    9   -0.9489
-   10   -0.9273
-   11   -0.6541
-   12   -0.6401
-   13   -0.5988
-   14   -0.5093
-   15   -0.5089
-   16   -0.3630
-   17   -0.3628
-   18   -0.3596
-   19    0.2994
-   20    0.3263
-   21    0.3638
-   22    0.3804
-   23    0.7398
-   24    0.8677
-   25    0.8697
-   26    0.8756
-   27    0.9475
-   28    0.9583
+    1 -103.9770
+    2  -26.0934
+    3  -11.2241
+    4  -10.3660
+    5   -7.8289
+    6   -7.8288
+    7   -7.8288
+    8   -1.5041
+    9   -0.9530
+   10   -0.9312
+   11   -0.6528
+   12   -0.6371
+   13   -0.5915
+   14   -0.5125
+   15   -0.5122
+   16   -0.3672
+   17   -0.3670
+   18   -0.3639
+   19    0.2937
+   20    0.3199
+   21    0.3622
+   22    0.3771
+   23    0.7349
+   24    0.8627
+   25    0.8655
+   26    0.8702
+   27    0.9423
+   28    0.9551
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    9  Occ=2.000000D+00  E=-9.488821D-01
-              MO Center=  1.3D-01, -8.0D-01,  5.0D-02, r^2= 3.0D+00
+ Vector    9  Occ=2.000000D+00  E=-9.530461D-01
+              MO Center=  1.4D-01, -8.3D-01,  4.7D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.449709  6 Cl s                 30      0.447226  6 Cl s          
-    26     -0.373853  6 Cl s                  6      0.330555  1 C  s          
+    34      0.452350  6 Cl s                 30      0.449671  6 Cl s          
+    26     -0.375945  6 Cl s                  6      0.328065  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.273204D-01
-              MO Center=  7.9D-03,  1.5D-01,  2.9D-02, r^2= 3.4D+00
+ Vector   10  Occ=2.000000D+00  E=-9.312064D-01
+              MO Center=  6.7D-03,  1.6D-01,  2.9D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.476120  1 C  s                 34     -0.342851  6 Cl s          
-    30     -0.327271  6 Cl s                 26      0.276799  6 Cl s          
-    15     -0.216554  2 F  s                  2      0.173804  1 C  s          
-     1     -0.164241  1 C  s          
+     6      0.480871  1 C  s                 34     -0.339330  6 Cl s          
+    30     -0.324006  6 Cl s                 26      0.273995  6 Cl s          
+    15     -0.211882  2 F  s                  2      0.175418  1 C  s          
+     1     -0.165790  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.541353D-01
-              MO Center= -1.8D-01,  1.8D+00,  7.2D-02, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-6.528148D-01
+              MO Center= -1.8D-01,  1.7D+00,  7.3D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.306467  2 F  pz                14      0.283958  2 F  pz         
-     5      0.246414  1 C  pz                 9      0.216399  1 C  pz         
-    16      0.200785  2 F  px                12      0.185294  2 F  px         
-    19      0.157307  3 H  s          
+    18      0.291783  2 F  pz                14      0.270211  2 F  pz         
+     5      0.254477  1 C  pz                 9      0.218156  1 C  pz         
+    16      0.193576  2 F  px                12      0.178533  2 F  px         
+    19      0.166912  3 H  s          
 
- Vector   12  Occ=2.000000D+00  E=-6.400963D-01
-              MO Center= -2.4D-01,  1.9D+00, -9.7D-03, r^2= 1.4D+00
+ Vector   12  Occ=2.000000D+00  E=-6.370629D-01
+              MO Center= -2.4D-01,  1.8D+00, -2.3D-02, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.349510  2 F  px                12      0.322926  2 F  px         
-     7      0.232524  1 C  px                 3      0.228963  1 C  px         
-    18     -0.207416  2 F  pz                14     -0.191609  2 F  pz         
+    16      0.336680  2 F  px                12      0.310998  2 F  px         
+     3      0.236713  1 C  px                 7      0.235978  1 C  px         
+    18     -0.202160  2 F  pz                14     -0.186718  2 F  pz         
 
- Vector   13  Occ=2.000000D+00  E=-5.987882D-01
+ Vector   13  Occ=2.000000D+00  E=-5.914586D-01
               MO Center= -2.1D-01,  2.2D+00,  1.2D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.463640  2 F  py                13      0.389698  2 F  py         
-     4     -0.254415  1 C  py                18      0.188225  2 F  pz         
-    14      0.163698  2 F  pz                 8     -0.158174  1 C  py         
+    17      0.462444  2 F  py                13      0.388632  2 F  py         
+     4     -0.249732  1 C  py                18      0.194803  2 F  pz         
+    14      0.169132  2 F  pz                 8     -0.164624  1 C  py         
 
- Vector   14  Occ=2.000000D+00  E=-5.092954D-01
-              MO Center= -2.0D-01,  1.8D+00,  2.0D-01, r^2= 1.5D+00
+ Vector   14  Occ=2.000000D+00  E=-5.125412D-01
+              MO Center= -2.9D-01,  1.8D+00,  1.3D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.360151  2 F  px                12      0.304544  2 F  px         
-    18      0.286976  2 F  pz                14      0.243561  2 F  pz         
-     3     -0.227608  1 C  px                19     -0.211627  3 H  s          
-     5     -0.186505  1 C  pz                20     -0.186164  3 H  s          
-    24      0.166969  5 H  s                 23      0.153006  5 H  s          
+    16      0.454468  2 F  px                12      0.385434  2 F  px         
+     3     -0.276300  1 C  px                24      0.211070  5 H  s          
+    23      0.194017  5 H  s                 19     -0.159142  3 H  s          
 
- Vector   15  Occ=2.000000D+00  E=-5.089414D-01
-              MO Center= -1.8D-01,  1.7D+00, -1.0D-01, r^2= 1.7D+00
+ Vector   15  Occ=2.000000D+00  E=-5.122327D-01
+              MO Center= -9.3D-02,  1.8D+00, -1.1D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.341511  2 F  pz                14      0.288751  2 F  pz         
-    16     -0.279301  2 F  px                12     -0.235674  2 F  px         
-    22      0.232313  4 H  s                  5     -0.224806  1 C  pz         
-    21      0.213053  4 H  s                  3      0.187328  1 C  px         
-    24     -0.162062  5 H  s                 23     -0.150109  5 H  s          
+    18      0.438420  2 F  pz                14      0.372331  2 F  pz         
+     5     -0.273444  1 C  pz                22      0.215637  4 H  s          
+    21      0.198130  4 H  s                 19     -0.151014  3 H  s          
 
- Vector   16  Occ=2.000000D+00  E=-3.630115D-01
-              MO Center=  2.8D-01, -1.8D+00,  8.0D-02, r^2= 1.3D+00
+ Vector   16  Occ=2.000000D+00  E=-3.671730D-01
+              MO Center=  2.7D-01, -1.8D+00,  7.2D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.580351  6 Cl pz                33      0.549560  6 Cl pz         
-    29     -0.263034  6 Cl pz         
+    37      0.564473  6 Cl pz                33      0.534880  6 Cl pz         
+    29     -0.255972  6 Cl pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.628222D-01
-              MO Center=  2.8D-01, -1.8D+00,  8.0D-02, r^2= 1.3D+00
+ Vector   17  Occ=2.000000D+00  E=-3.670112D-01
+              MO Center=  2.7D-01, -1.8D+00,  7.2D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.578798  6 Cl px                31      0.548461  6 Cl px         
-    27     -0.262467  6 Cl px         
+    35      0.564422  6 Cl px                31      0.535094  6 Cl px         
+    27     -0.256045  6 Cl px         
 
- Vector   18  Occ=2.000000D+00  E=-3.596152D-01
-              MO Center=  2.7D-01, -1.8D+00,  8.1D-02, r^2= 1.5D+00
+ Vector   18  Occ=2.000000D+00  E=-3.638914D-01
+              MO Center=  2.7D-01, -1.8D+00,  7.4D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.575317  6 Cl py                32      0.551914  6 Cl py         
-    28     -0.263382  6 Cl py         
+    36      0.577031  6 Cl py                32      0.553348  6 Cl py         
+    28     -0.264089  6 Cl py         
 
- Vector   19  Occ=0.000000D+00  E= 2.993555D-01
-              MO Center= -6.7D-02,  1.1D+00,  1.0D-01, r^2= 2.5D+00
+ Vector   19  Occ=0.000000D+00  E= 2.937303D-01
+              MO Center= -8.5D-02,  1.2D+00,  1.1D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.474020  1 C  s                 20     -1.142210  3 H  s          
-     8     -0.952636  1 C  py                24     -0.727955  5 H  s          
-    22     -0.719942  4 H  s                 15      0.377332  2 F  s          
-     4     -0.276385  1 C  py                17     -0.276307  2 F  py         
-     7      0.245667  1 C  px                 9      0.189105  1 C  pz         
+     6      1.152619  1 C  s                 20     -1.055947  3 H  s          
+     8     -0.960798  1 C  py                24     -0.561197  5 H  s          
+    22     -0.538351  4 H  s                 15      0.428561  2 F  s          
+    17     -0.345852  2 F  py                 4     -0.309800  1 C  py         
+     7      0.269400  1 C  px                 9      0.242323  1 C  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.263280D-01
-              MO Center= -3.0D-01,  9.5D-01, -4.1D-01, r^2= 2.6D+00
+ Vector   20  Occ=0.000000D+00  E= 3.198681D-01
+              MO Center= -3.0D-01,  8.7D-01, -4.0D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.653160  1 C  s                 22     -1.101460  4 H  s          
-    24     -1.034806  5 H  s                  9     -0.545209  1 C  pz         
-    15     -0.363866  2 F  s                 17      0.358013  2 F  py         
-     7     -0.310241  1 C  px                30      0.200127  6 Cl s          
-    13      0.196215  2 F  py                 8      0.174849  1 C  py         
+     6      1.919409  1 C  s                 22     -1.165942  4 H  s          
+    24     -1.132002  5 H  s                  9     -0.433244  1 C  pz         
+    17      0.313651  2 F  py                15     -0.292387  2 F  s          
+     7     -0.239460  1 C  px                20     -0.239358  3 H  s          
+    30      0.200017  6 Cl s                 13      0.175735  2 F  py         
 
- Vector   21  Occ=0.000000D+00  E= 3.637526D-01
-              MO Center= -3.7D-01,  7.9D-01, -4.3D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.621824D-01
+              MO Center= -3.6D-01,  7.8D-01, -4.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.508166  5 H  s                 22      1.446366  4 H  s          
-     7     -1.194363  1 C  px                 9      0.664696  1 C  pz         
-     3     -0.279403  1 C  px                 8     -0.167543  1 C  py         
-     5      0.156401  1 C  pz         
+    24     -1.507607  5 H  s                 22      1.464480  4 H  s          
+     7     -1.200376  1 C  px                 9      0.668597  1 C  pz         
+     3     -0.278084  1 C  px                 8     -0.168825  1 C  py         
+     5      0.156173  1 C  pz         
 
- Vector   22  Occ=0.000000D+00  E= 3.804195D-01
-              MO Center=  2.6D-01,  1.0D+00,  6.1D-01, r^2= 2.3D+00
+ Vector   22  Occ=0.000000D+00  E= 3.771367D-01
+              MO Center=  2.7D-01,  9.9D-01,  6.2D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.869054  3 H  s                  9     -1.155093  1 C  pz         
-     6     -0.727088  1 C  s                 22     -0.596903  4 H  s          
-     7     -0.590918  1 C  px                24     -0.559095  5 H  s          
-     8     -0.478729  1 C  py                15      0.351851  2 F  s          
-    17     -0.294123  2 F  py                 5     -0.235233  1 C  pz         
+    20      1.938005  3 H  s                  9     -1.203075  1 C  pz         
+     6     -0.680919  1 C  s                 22     -0.646549  4 H  s          
+     7     -0.618458  1 C  px                24     -0.595899  5 H  s          
+     8     -0.439211  1 C  py                15      0.300115  2 F  s          
+    17     -0.257570  2 F  py                 5     -0.240682  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.397877D-01
-              MO Center=  2.6D-01, -1.7D+00,  6.9D-02, r^2= 2.8D+00
+ Vector   23  Occ=0.000000D+00  E= 7.348802D-01
+              MO Center=  2.5D-01, -1.7D+00,  6.3D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.742516  6 Cl s                 34     -1.602481  6 Cl s          
-    26     -0.417123  6 Cl s                  6     -0.384573  1 C  s          
-     4     -0.274227  1 C  py                 8      0.187695  1 C  py         
-    20      0.173867  3 H  s                 32     -0.156816  6 Cl py         
+    30      1.741988  6 Cl s                 34     -1.600881  6 Cl s          
+    26     -0.417274  6 Cl s                  6     -0.386084  1 C  s          
+     4     -0.278873  1 C  py                 8      0.196274  1 C  py         
+    20      0.169235  3 H  s          
 
- Vector   24  Occ=0.000000D+00  E= 8.676827D-01
-              MO Center=  1.9D-01, -1.4D+00,  7.3D-02, r^2= 3.0D+00
+ Vector   24  Occ=0.000000D+00  E= 8.626565D-01
+              MO Center=  1.8D-01, -1.4D+00,  4.2D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.149785  6 Cl pz                37     -1.062190  6 Cl pz         
-     9     -0.593834  1 C  pz                29     -0.334220  6 Cl pz         
-    21     -0.251774  4 H  s                 19      0.196635  3 H  s          
-     5      0.193548  1 C  pz                20      0.168992  3 H  s          
-    22     -0.166071  4 H  s          
+    33      1.128482  6 Cl pz                37     -1.041814  6 Cl pz         
+     9     -0.623967  1 C  pz                29     -0.328088  6 Cl pz         
+    19      0.247411  3 H  s                 20      0.215545  3 H  s          
+    31      0.212722  6 Cl px                21     -0.207692  4 H  s          
+     5      0.205820  1 C  pz                35     -0.196187  6 Cl px         
 
- Vector   25  Occ=0.000000D+00  E= 8.697146D-01
-              MO Center=  2.4D-01, -1.5D+00,  5.3D-02, r^2= 2.9D+00
+ Vector   25  Occ=0.000000D+00  E= 8.655397D-01
+              MO Center=  2.4D-01, -1.5D+00,  6.3D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.145848  6 Cl px                35     -1.060692  6 Cl px         
-     7     -0.539895  1 C  px                27     -0.332892  6 Cl px         
-    23     -0.248196  5 H  s                 32      0.194259  6 Cl py         
-    36     -0.179084  6 Cl py                 3      0.173643  1 C  px         
-    24     -0.172999  5 H  s                 19      0.155697  3 H  s          
+    31      1.125215  6 Cl px                35     -1.041856  6 Cl px         
+     7     -0.527075  1 C  px                27     -0.326877  6 Cl px         
+    23     -0.236075  5 H  s                 33     -0.229542  6 Cl pz         
+    32      0.225673  6 Cl py                37      0.212265  6 Cl pz         
+    36     -0.206074  6 Cl py                 3      0.170024  1 C  px         
 
- Vector   26  Occ=0.000000D+00  E= 8.755989D-01
-              MO Center=  1.7D-01, -1.1D+00,  4.7D-02, r^2= 3.6D+00
+ Vector   26  Occ=0.000000D+00  E= 8.701519D-01
+              MO Center=  1.8D-01, -1.1D+00,  4.5D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.029784  6 Cl py                36     -0.917222  6 Cl py         
-     4     -0.498363  1 C  py                 8      0.411636  1 C  py         
-     6     -0.325539  1 C  s                 28     -0.301545  6 Cl py         
-    31     -0.196097  6 Cl px                35      0.176574  6 Cl px         
-    20      0.152997  3 H  s                 23      0.150357  5 H  s          
+    32      1.032550  6 Cl py                36     -0.918688  6 Cl py         
+     4     -0.485380  1 C  py                 8      0.408111  1 C  py         
+     6     -0.322344  1 C  s                 28     -0.302439  6 Cl py         
+    31     -0.225287  6 Cl px                35      0.203669  6 Cl px         
+    34      0.174421  6 Cl s                 30     -0.164028  6 Cl s          
 
- Vector   27  Occ=0.000000D+00  E= 9.474824D-01
-              MO Center= -1.7D-01,  8.0D-01, -1.6D-01, r^2= 3.0D+00
+ Vector   27  Occ=0.000000D+00  E= 9.423376D-01
+              MO Center= -1.6D-01,  7.5D-01, -1.7D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.188723  1 C  pz                 7      0.747982  1 C  px         
-     5     -0.616562  1 C  pz                19     -0.502977  3 H  s          
-     3     -0.401504  1 C  px                33      0.392516  6 Cl pz         
-    37     -0.390531  6 Cl pz                23      0.283138  5 H  s          
-    21      0.242383  4 H  s                 31      0.231011  6 Cl px         
+     9      1.178158  1 C  pz                 7      0.748604  1 C  px         
+     5     -0.605904  1 C  pz                19     -0.499932  3 H  s          
+    33      0.410360  6 Cl pz                37     -0.407745  6 Cl pz         
+     3     -0.399749  1 C  px                23      0.282635  5 H  s          
+    31      0.244799  6 Cl px                35     -0.243528  6 Cl px         
 
- Vector   28  Occ=0.000000D+00  E= 9.582840D-01
-              MO Center= -7.0D-02,  9.0D-01,  7.8D-02, r^2= 2.9D+00
+ Vector   28  Occ=0.000000D+00  E= 9.551121D-01
+              MO Center= -6.9D-02,  9.0D-01,  7.9D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.117994  1 C  px                 9     -0.722853  1 C  pz         
-     3     -0.617627  1 C  px                21     -0.476807  4 H  s          
-    23      0.452034  5 H  s                  5      0.397200  1 C  pz         
-    35     -0.349981  6 Cl px                31      0.347438  6 Cl px         
-    33     -0.232806  6 Cl pz                37      0.233957  6 Cl pz         
+     7      1.118377  1 C  px                 9     -0.731816  1 C  pz         
+     3     -0.613224  1 C  px                21     -0.479677  4 H  s          
+    23      0.452219  5 H  s                  5      0.398890  1 C  pz         
+    35     -0.346297  6 Cl px                31      0.343430  6 Cl px         
+    37      0.234453  6 Cl pz                33     -0.233099  6 Cl pz         
 
 
  center of mass
  --------------
- x =   0.07247680 y =   0.05234088 z =   0.13866564
+ x =   0.06922274 y =   0.04789567 z =   0.13192549
 
  moments of inertia (a.u.)
  ------------------
-         970.358531957966         118.470232334198           0.265269289067
-         118.470232334198          27.070080715343          -5.609608122504
-           0.265269289067          -5.609608122504         984.113578224395
+         977.699078870321         118.002061173275           0.577831959900
+         118.002061173275          26.797365034714          -7.842342940937
+           0.577831959900          -7.842342940937         991.248944640228
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.22   1.99  0.39  1.53  1.04  1.28
+    1 C    6     6.23   1.99  0.39  1.53  1.04  1.29
     2 F    9     9.46   1.98  0.44  2.45  1.55  3.04
-    3 H    1     0.77   0.51  0.26
-    4 H    1     0.78   0.48  0.30
-    5 H    1     0.78   0.48  0.30
+    3 H    1     0.76   0.51  0.25
+    4 H    1     0.78   0.48  0.29
+    5 H    1     0.78   0.49  0.30
     6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.14
 
        Multipole analysis of the density wrt the origin
@@ -44417,19 +39791,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.420231      0.000000      2.179081
-     1   0 1 0      2.219416      0.000000      3.386365
-     1   0 0 1     -0.289319      0.000000      4.436497
+     1   1 0 0     -0.408371      0.000000      2.073281
+     1   0 1 0      2.196722      0.000000      3.233980
+     1   0 0 1     -0.279579      0.000000      4.216374
 
-     2   2 0 0    -20.446707      0.000000     12.874900
-     2   1 1 0      2.747289      0.000000    -57.035091
-     2   1 0 1      0.008693      0.000000      0.253971
-     2   0 2 0    -41.268322      0.000000    467.531900
-     2   0 1 1      0.000762      0.000000      2.529219
-     2   0 0 2    -20.095242      0.000000      6.698887
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -20.410952      0.000000     12.735487
+     2   1 1 0      2.753370      0.000000    -56.798874
+     2   1 0 1      0.007606      0.000000      0.050761
+     2   0 2 0    -41.567544      0.000000    471.059577
+     2   0 1 1     -0.057952      0.000000      3.618109
+     2   0 0 2    -20.063800      0.000000      6.604605
 
                               NWChem Gradients Module
                               -----------------------
@@ -44446,42 +39817,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.287859   2.207583  -0.070164    0.003593  -0.031654  -0.001205
-   2 F      -0.489343   4.975626   0.282446    0.010418   0.024405   0.023609
-   3 H       0.735420   1.835506   1.570745   -0.013822   0.025491  -0.016980
-   4 H       0.743433   1.676644  -1.756537    0.001516  -0.012319  -0.003529
-   5 H      -2.105074   1.268193  -0.080794   -0.001044  -0.012096  -0.002152
-   6 Cl      0.525679  -3.495301   0.151886   -0.000661   0.006172   0.000257
+   1 C      -0.285073   2.189440  -0.070056    0.007438  -0.043145   0.002395
+   2 F      -0.490321   4.999040   0.284601    0.009457   0.031860   0.024469
+   3 H       0.729432   1.863060   1.567651   -0.017414   0.028318  -0.022931
+   4 H       0.750709   1.667720  -1.750556    0.001129  -0.011783  -0.002323
+   5 H      -2.101175   1.259853  -0.071076    0.000081  -0.011618  -0.001895
+   6 Cl      0.518685  -3.510862   0.137017   -0.000691   0.006368   0.000286
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
+                 |  CPU   |       0.00   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
+                 |  WALL  |       0.00   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     2
- neb: final energy  -595.75345935428879     
+ neb: final energy  -595.75178144495260     
  neb: running bead                     3
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.32066856    2.03772006   -0.16561073     2.000
+     2   -0.32603141    5.07631731    0.58733733     1.720
+     3    0.64609295    1.93044240    1.44868582     1.300
+     4    0.71157243    1.56682443   -1.86106081     1.300
+     5   -2.16047947    1.16176955   -0.18058748     1.300
+     6    0.57177068   -3.30482298    0.26881692     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     17,     0 )       0
+    2 (     23,     0 )       0
+    3 (     12,     0 )       0
+    4 (     14,     0 )       0
+    5 (     14,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      108
+ molecular surface =    107.917 angstrom**2
+ molecular volume  =     66.586 angstrom**3
+ G(cav/disp)       =      1.400 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -44490,31 +39887,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.32813073    2.05965613   -0.17158037     2.000
-     2   -0.32010191    5.04391050    0.59110982     1.720
-     3    0.65475451    1.89574868    1.45669786     1.300
-     4    0.70361523    1.57594828   -1.87543170     1.300
-     5   -2.17097174    1.17037707   -0.19630757     1.300
-     6    0.58309115   -3.27738925    0.29309292     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   173 )     173
-    2 (     24,   384 )     384
-    3 (      8,   118 )     118
-    4 (     10,   144 )     144
-    5 (     14,   136 )     136
-    6 (     28,   501 )     501
- number of -cosmo- surface points =      102
- molecular surface =     90.441 angstrom**2
- molecular volume  =     55.819 angstrom**3
- G(cav/disp)       =      1.312 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -44550,7 +39922,4849 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at      98.7s
+ Forming initial guess at      94.3s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at      94.3s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.7134294819  7.91D-07  2.65D-07     94.3
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.7134294819
+ (electrostatic) solvation energy =       595.7134294819 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.713429481932
+      One-electron energy =  -1000.809531131547
+      Two-electron energy =    318.025849017498
+ Nuclear repulsion energy =     80.463153566654
+             COSMO energy =      6.607099065462
+
+        Time for solution =      0.0s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9783
+    2  -26.0594
+    3  -11.2304
+    4  -10.3673
+    5   -7.8302
+    6   -7.8301
+    7   -7.8300
+    8   -1.4518
+    9   -0.9606
+   10   -0.9316
+   11   -0.6468
+   12   -0.6112
+   13   -0.5389
+   14   -0.5132
+   15   -0.4998
+   16   -0.3683
+   17   -0.3680
+   18   -0.3631
+   19    0.2335
+   20    0.3093
+   21    0.3581
+   22    0.3788
+   23    0.7354
+   24    0.8569
+   25    0.8614
+   26    0.8903
+   27    0.9363
+   28    0.9513
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.451839D+00
+              MO Center= -1.7D-01,  2.6D+00,  2.9D-01, r^2= 4.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.790488  2 F  s                 10     -0.248634  2 F  s          
+    11      0.237494  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.605507D-01
+              MO Center=  1.0D-01, -4.8D-01,  6.1D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.409323  6 Cl s                 34      0.405786  6 Cl s          
+     6      0.383884  1 C  s                 26     -0.340922  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.315585D-01
+              MO Center=  6.6D-02, -2.0D-01,  5.3D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.447133  1 C  s                 34     -0.394384  6 Cl s          
+    30     -0.373531  6 Cl s                 26      0.316549  6 Cl s          
+     2      0.165598  1 C  s                 15     -0.161986  2 F  s          
+     1     -0.154734  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.468016D-01
+              MO Center= -1.4D-01,  1.4D+00,  5.7D-02, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.299810  1 C  pz                 9      0.221934  1 C  pz         
+    19      0.209595  3 H  s                 17     -0.180549  2 F  py         
+     3      0.168812  1 C  px                18      0.164834  2 F  pz         
+    13     -0.159265  2 F  py                14      0.153151  2 F  pz         
+
+ Vector   12  Occ=2.000000D+00  E=-6.112354D-01
+              MO Center= -2.3D-01,  1.4D+00, -1.0D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.284805  1 C  px                 7      0.259703  1 C  px         
+    16      0.253836  2 F  px                12      0.232707  2 F  px         
+    21      0.182528  4 H  s                 23     -0.179972  5 H  s          
+     5     -0.169826  1 C  pz                 9     -0.154739  1 C  pz         
+    18     -0.150998  2 F  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-5.389106D-01
+              MO Center= -1.6D-01,  2.3D+00,  2.4D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.404741  2 F  pz                14      0.347253  2 F  pz         
+    17      0.297259  2 F  py                13      0.248582  2 F  py         
+    16      0.189897  2 F  px                 4     -0.187572  1 C  py         
+     8     -0.176950  1 C  py                12      0.163877  2 F  px         
+
+ Vector   14  Occ=2.000000D+00  E=-5.131913D-01
+              MO Center= -2.1D-01,  2.1D+00,  1.1D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.461613  2 F  px                12      0.395056  2 F  px         
+    18     -0.262029  2 F  pz                14     -0.224186  2 F  pz         
+     3     -0.194652  1 C  px                24      0.171829  5 H  s          
+    22     -0.170879  4 H  s          
+
+ Vector   15  Occ=2.000000D+00  E=-4.997899D-01
+              MO Center= -1.1D-01,  2.1D+00,  2.7D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.376949  2 F  py                13      0.314322  2 F  py         
+    18     -0.289388  2 F  pz                14     -0.248741  2 F  pz         
+    16     -0.217342  2 F  px                 5      0.200569  1 C  pz         
+    12     -0.185478  2 F  px                19      0.184957  3 H  s          
+
+ Vector   16  Occ=2.000000D+00  E=-3.682542D-01
+              MO Center=  3.0D-01, -1.7D+00,  1.4D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.579487  6 Cl pz                33      0.550017  6 Cl pz         
+    29     -0.263117  6 Cl pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.680491D-01
+              MO Center=  3.0D-01, -1.7D+00,  1.4D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.578144  6 Cl px                31      0.549031  6 Cl px         
+    27     -0.262609  6 Cl px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.631212D-01
+              MO Center=  2.9D-01, -1.6D+00,  1.5D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.574588  6 Cl py                32      0.547325  6 Cl py         
+    28     -0.261404  6 Cl py         
+
+ Vector   19  Occ=0.000000D+00  E= 2.335214D-01
+              MO Center= -1.9D-01,  1.4D+00, -4.9D-02, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.713999  1 C  py                17      0.427775  2 F  py         
+    20      0.400818  3 H  s                  4      0.381196  1 C  py         
+    15     -0.381525  2 F  s                 13      0.260050  2 F  py         
+     9     -0.256021  1 C  pz                 7     -0.241343  1 C  px         
+    18      0.152708  2 F  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 3.092966D-01
+              MO Center= -2.6D-01,  7.3D-01, -3.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.240438  1 C  s                 22     -1.256310  4 H  s          
+    24     -1.243524  5 H  s                 20     -0.808706  3 H  s          
+     8     -0.481824  1 C  py                 9     -0.211760  1 C  pz         
+     1     -0.159475  1 C  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.580874D-01
+              MO Center= -3.7D-01,  7.3D-01, -5.0D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24     -1.492682  5 H  s                 22      1.480929  4 H  s          
+     7     -1.182947  1 C  px                 9      0.693700  1 C  pz         
+     3     -0.272387  1 C  px                 8     -0.162592  1 C  py         
+     5      0.159954  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 3.788231D-01
+              MO Center=  2.6D-01,  9.7D-01,  6.2D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.194210  3 H  s                  9     -1.322881  1 C  pz         
+     7     -0.734319  1 C  px                 6     -0.720420  1 C  s          
+    24     -0.679715  5 H  s                 22     -0.663997  4 H  s          
+     8     -0.356964  1 C  py                 5     -0.230563  1 C  pz         
+    17     -0.158666  2 F  py                15      0.152755  2 F  s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.353997D-01
+              MO Center=  3.0D-01, -1.7D+00,  1.4D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.749431  6 Cl s                 34     -1.602259  6 Cl s          
+    26     -0.420140  6 Cl s                  6     -0.357103  1 C  s          
+     4     -0.242927  1 C  py                36      0.178996  6 Cl py         
+    32     -0.177510  6 Cl py                 8      0.175142  1 C  py         
+    20      0.155929  3 H  s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.568882D-01
+              MO Center=  1.3D-01, -1.1D+00,  3.5D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.044852  6 Cl pz                37     -0.957147  6 Cl pz         
+     9     -0.798835  1 C  pz                20      0.315295  3 H  s          
+    19      0.305784  3 H  s                 29     -0.304363  6 Cl pz         
+     5      0.282890  1 C  pz                 7     -0.270048  1 C  px         
+    31      0.243729  6 Cl px                35     -0.223752  6 Cl px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.613682D-01
+              MO Center=  2.5D-01, -1.3D+00,  1.1D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.076154  6 Cl px                35     -0.990252  6 Cl px         
+     7     -0.608709  1 C  px                27     -0.313096  6 Cl px         
+    33     -0.307375  6 Cl pz                37      0.282683  6 Cl pz         
+    23     -0.272431  5 H  s                  3      0.223833  1 C  px         
+    21      0.203142  4 H  s                 32      0.188631  6 Cl py         
+
+ Vector   26  Occ=0.000000D+00  E= 8.902812D-01
+              MO Center=  2.1D-01, -1.2D+00,  1.0D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.063343  6 Cl py                36     -0.953434  6 Cl py         
+     4     -0.394662  1 C  py                 6     -0.318714  1 C  s          
+    28     -0.310369  6 Cl py                 8      0.286511  1 C  py         
+    31     -0.257740  6 Cl px                35      0.235324  6 Cl px         
+    33     -0.179818  6 Cl pz                37      0.165959  6 Cl pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.363069D-01
+              MO Center= -1.3D-01,  4.1D-01, -1.8D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.155416  1 C  pz                 7      0.733390  1 C  px         
+     5     -0.575300  1 C  pz                33      0.498668  6 Cl pz         
+    37     -0.499160  6 Cl pz                19     -0.435319  3 H  s          
+     3     -0.385008  1 C  px                31      0.284710  6 Cl px         
+    35     -0.285289  6 Cl px                23      0.282468  5 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.512633D-01
+              MO Center= -6.6D-02,  7.0D-01,  4.5D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.065867  1 C  px                 9     -0.704187  1 C  pz         
+     3     -0.595771  1 C  px                21     -0.465056  4 H  s          
+    23      0.435150  5 H  s                 35     -0.429800  6 Cl px         
+    31      0.420307  6 Cl px                 5      0.389917  1 C  pz         
+    37      0.289141  6 Cl pz                33     -0.283918  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   0.13252462 y =   0.14529753 z =   0.26052425
+
+ moments of inertia (a.u.)
+ ------------------
+         937.821638315916         106.838885889754           0.006057281277
+         106.838885889754          29.474883034359         -18.584983685237
+           0.006057281277         -18.584983685237         946.564768664231
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.30   1.99  0.40  1.50  1.07  1.34
+    2 F    9     9.48   1.98  0.44  2.43  1.55  3.07
+    3 H    1     0.73   0.52  0.21
+    4 H    1     0.76   0.48  0.28
+    5 H    1     0.76   0.48  0.28
+    6 Cl  17    17.97   2.00  1.96  5.91  1.04  2.94  1.00  3.13
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.538629      0.000000      4.058993
+     1   0 1 0      1.696293      0.000000      6.390222
+     1   0 0 1     -0.613431      0.000000      8.269297
+
+     2   2 0 0    -20.275565      0.000000     12.722750
+     2   1 1 0      2.627127      0.000000    -51.086986
+     2   1 0 1     -0.033065      0.000000      1.210013
+     2   0 2 0    -41.881395      0.000000    450.037584
+     2   0 1 1     -0.413837      0.000000      9.376964
+     2   0 0 2    -20.074626      0.000000     10.092561
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.320669   2.037720  -0.165611    0.017452  -0.062946   0.015038
+   2 F      -0.326031   5.076317   0.587337    0.017851   0.047579   0.043166
+   3 H       0.646093   1.930442   1.448686   -0.035924   0.042533  -0.051486
+   4 H       0.711572   1.566824  -1.861061    0.000193  -0.018928  -0.003120
+   5 H      -2.160479   1.161770  -0.180587    0.001504  -0.018382  -0.004105
+   6 Cl      0.571771  -3.304823   0.268817   -0.001077   0.010143   0.000506
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     3
+ neb: final energy  -595.71342948193217     
+ neb: running bead                     4
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.34715350    1.84182505   -0.25670658     2.000
+     2   -0.17222666    5.18257702    0.87987456     1.720
+     3    0.56087587    2.02667781    1.33247587     1.300
+     4    0.67942050    1.47057291   -1.96257814     1.300
+     5   -2.21576553    1.06755985   -0.27814351     1.300
+     6    0.61710632   -3.12096127    0.38265964     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     17,     0 )       0
+    2 (     24,     0 )       0
+    3 (     10,     0 )       0
+    4 (     14,     0 )       0
+    5 (     14,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      107
+ molecular surface =    107.374 angstrom**2
+ molecular volume  =     66.224 angstrom**3
+ G(cav/disp)       =      1.397 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at      94.5s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at      94.5s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.6643741240  1.20D-06  3.75D-07     94.6
+                 2     -595.6643741242  4.09D-08  2.04D-08     94.7
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.6643741242
+ (electrostatic) solvation energy =       595.6643741242 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.664374124163
+      One-electron energy =  -1000.301191344233
+      Two-electron energy =    317.945790839989
+ Nuclear repulsion energy =     80.117636198436
+             COSMO energy =      6.573390181644
+
+        Time for solution =      0.2s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9849
+    2  -25.9990
+    3  -11.2424
+    4  -10.3739
+    5   -7.8368
+    6   -7.8365
+    7   -7.8365
+    8   -1.3898
+    9   -0.9743
+   10   -0.9341
+   11   -0.6527
+   12   -0.6083
+   13   -0.4847
+   14   -0.4846
+   15   -0.4578
+   16   -0.3732
+   17   -0.3729
+   18   -0.3625
+   19    0.1637
+   20    0.3066
+   21    0.3530
+   22    0.3861
+   23    0.7373
+   24    0.8448
+   25    0.8520
+   26    0.9125
+   27    0.9349
+   28    0.9422
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.389832D+00
+              MO Center= -9.1D-02,  2.7D+00,  4.5D-01, r^2= 4.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.803084  2 F  s                 10     -0.250684  2 F  s          
+    11      0.237516  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.742705D-01
+              MO Center=  7.8D-02, -3.1D-01,  5.0D-02, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.410936  1 C  s                 30      0.387715  6 Cl s          
+    34      0.373699  6 Cl s                 26     -0.320551  6 Cl s          
+     2      0.161791  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.341111D-01
+              MO Center=  9.7D-02, -3.8D-01,  6.8D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.426111  1 C  s                 34     -0.423989  6 Cl s          
+    30     -0.397508  6 Cl s                 26      0.337556  6 Cl s          
+     2      0.165531  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.527043D-01
+              MO Center= -1.3D-01,  1.1D+00,  1.4D-02, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.336040  1 C  pz                19      0.243232  3 H  s          
+     9      0.234981  1 C  pz                 3      0.188859  1 C  px         
+    17     -0.154704  2 F  py         
+
+ Vector   12  Occ=2.000000D+00  E=-6.082535D-01
+              MO Center= -2.6D-01,  9.4D-01, -2.9D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.336215  1 C  px                 7      0.264116  1 C  px         
+    21      0.223227  4 H  s                 23     -0.219904  5 H  s          
+     5     -0.200592  1 C  pz                22      0.159759  4 H  s          
+     9     -0.157815  1 C  pz                24     -0.157358  5 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-4.846987D-01
+              MO Center= -1.2D-01,  2.6D+00,  4.2D-01, r^2= 8.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.596076  2 F  px                12      0.505208  2 F  px         
+
+ Vector   14  Occ=2.000000D+00  E=-4.846130D-01
+              MO Center= -8.2D-02,  2.6D+00,  4.1D-01, r^2= 8.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.588899  2 F  pz                14      0.499304  2 F  pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.578240D-01
+              MO Center= -5.2D-02,  1.9D+00,  3.3D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.495464  2 F  py                13      0.412271  2 F  py         
+     8     -0.198924  1 C  py                32      0.162914  6 Cl py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.731686D-01
+              MO Center=  3.2D-01, -1.6D+00,  2.0D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.578715  6 Cl pz                33      0.553622  6 Cl pz         
+    29     -0.264379  6 Cl pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.728954D-01
+              MO Center=  3.2D-01, -1.6D+00,  2.0D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.574729  6 Cl px                31      0.550170  6 Cl px         
+    27     -0.262678  6 Cl px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.624992D-01
+              MO Center=  2.8D-01, -1.1D+00,  2.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.555362  6 Cl py                32      0.520685  6 Cl py         
+    28     -0.249058  6 Cl py                17     -0.209897  2 F  py         
+    13     -0.167054  2 F  py         
+
+ Vector   19  Occ=0.000000D+00  E= 1.636715D-01
+              MO Center= -1.9D-01,  1.3D+00, -6.9D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.650306  1 C  py                 4      0.415682  1 C  py         
+    17      0.344251  2 F  py                15     -0.243402  2 F  s          
+    13      0.226423  2 F  py                 6      0.181547  1 C  s          
+     7     -0.177574  1 C  px                18      0.171546  2 F  pz         
+    36      0.161444  6 Cl py                 9     -0.158810  1 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 3.065778D-01
+              MO Center= -3.3D-01,  6.8D-01, -4.8D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.192824  1 C  s                 22     -1.301839  4 H  s          
+    24     -1.285226  5 H  s                 20     -0.630583  3 H  s          
+     8     -0.423676  1 C  py                 9     -0.312819  1 C  pz         
+     1     -0.153702  1 C  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.530298D-01
+              MO Center= -4.0D-01,  6.8D-01, -5.7D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.509159  4 H  s                 24     -1.513829  5 H  s          
+     7     -1.196166  1 C  px                 9      0.713530  1 C  pz         
+     3     -0.267380  1 C  px                 8     -0.163500  1 C  py         
+     5      0.158819  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 3.861418D-01
+              MO Center=  2.8D-01,  1.0D+00,  6.8D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.416376  3 H  s                  9     -1.370951  1 C  pz         
+     6     -0.908864  1 C  s                  7     -0.775998  1 C  px         
+    24     -0.637405  5 H  s                 22     -0.592260  4 H  s          
+     8     -0.353747  1 C  py                 5     -0.210050  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.373165D-01
+              MO Center=  3.5D-01, -1.7D+00,  2.2D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.753812  6 Cl s                 34     -1.607399  6 Cl s          
+    26     -0.420448  6 Cl s                  6     -0.331430  1 C  s          
+    32     -0.241428  6 Cl py                36      0.235463  6 Cl py         
+     4     -0.188739  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.447612D-01
+              MO Center=  9.7D-02, -8.4D-01,  1.7D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.948424  6 Cl pz                 9      0.900282  1 C  pz         
+    37      0.855293  6 Cl pz                 7      0.360840  1 C  px         
+    20     -0.357346  3 H  s                 19     -0.345973  3 H  s          
+     5     -0.336494  1 C  pz                31     -0.302154  6 Cl px         
+    29      0.277194  6 Cl pz                35      0.273214  6 Cl px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.520297D-01
+              MO Center=  2.5D-01, -1.0D+00,  1.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.001613  6 Cl px                35     -0.910991  6 Cl px         
+     7     -0.680345  1 C  px                33     -0.384203  6 Cl pz         
+    37      0.349712  6 Cl pz                23     -0.295499  5 H  s          
+    27     -0.292099  6 Cl px                 3      0.277732  1 C  px         
+    21      0.248842  4 H  s                  9      0.197105  1 C  pz         
+
+ Vector   26  Occ=0.000000D+00  E= 9.124677D-01
+              MO Center=  2.3D-01, -1.1D+00,  1.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.025221  6 Cl py                36     -0.951385  6 Cl py         
+    33     -0.353802  6 Cl pz                31     -0.347754  6 Cl px         
+    37      0.341362  6 Cl pz                35      0.331457  6 Cl px         
+     6     -0.296081  1 C  s                 28     -0.296657  6 Cl py         
+     9     -0.270863  1 C  pz                19      0.258249  3 H  s          
+
+ Vector   27  Occ=0.000000D+00  E= 9.348991D-01
+              MO Center= -7.5D-02,  7.0D-02, -1.8D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.059507  1 C  pz                 7      0.757694  1 C  px         
+     5     -0.511839  1 C  pz                37     -0.498186  6 Cl pz         
+    36     -0.491310  6 Cl py                33      0.487528  6 Cl pz         
+    32      0.477999  6 Cl py                 3     -0.389501  1 C  px         
+    19     -0.344844  3 H  s                 23      0.326558  5 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.421548D-01
+              MO Center= -4.7D-02,  4.3D-01,  4.7D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.001602  1 C  px                 9     -0.746851  1 C  pz         
+     3     -0.553881  1 C  px                35     -0.510902  6 Cl px         
+    31      0.491284  6 Cl px                21     -0.450780  4 H  s          
+     5      0.405148  1 C  pz                23      0.390653  5 H  s          
+    37      0.376723  6 Cl pz                33     -0.364702  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   0.19072887 y =   0.23230189 z =   0.37833411
+
+ moments of inertia (a.u.)
+ ------------------
+         911.836533876590          95.267239835075          -1.500182257988
+          95.267239835075          35.040635499555         -32.647467244672
+          -1.500182257988         -32.647467244672         913.890207147211
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.33   1.99  0.42  1.47  1.09  1.37
+    2 F    9     9.55   1.98  0.44  2.43  1.56  3.13
+    3 H    1     0.70   0.53  0.17
+    4 H    1     0.74   0.48  0.26
+    5 H    1     0.74   0.48  0.26
+    6 Cl  17    17.94   2.00  1.96  5.91  1.05  2.94  0.99  3.10
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.670017      0.000000      5.882377
+     1   0 1 0      0.934920      0.000000      9.202612
+     1   0 0 1     -1.012409      0.000000     11.975600
+
+     2   2 0 0    -20.053673      0.000000     13.149806
+     2   1 1 0      2.360396      0.000000    -44.840591
+     2   1 0 1     -0.117913      0.000000      3.215506
+     2   0 2 0    -43.565527      0.000000    435.082337
+     2   0 1 1     -1.353016      0.000000     17.418237
+     2   0 0 2    -20.195592      0.000000     15.556854
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.347154   1.841825  -0.256707    0.027005  -0.037561   0.038099
+   2 F      -0.172227   5.182577   0.879875    0.018829   0.036212   0.041867
+   3 H       0.560876   2.026678   1.332476   -0.048136   0.029510  -0.075874
+   4 H       0.679421   1.470573  -1.962578   -0.001825  -0.019914   0.000082
+   5 H      -2.215766   1.067560  -0.278144    0.005651  -0.018729  -0.004332
+   6 Cl      0.617106  -3.120961   0.382660   -0.001523   0.010481   0.000159
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     4
+ neb: final energy  -595.66437412416292     
+ neb: running bead                     5
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.36422075    1.62700670   -0.33667475     2.000
+     2   -0.02258570    5.29133441    1.16636177     1.720
+     3    0.46917672    2.14022744    1.20880865     1.300
+     4    0.64864159    1.37803498   -2.05593036     1.300
+     5   -2.26488613    0.97734219   -0.36939056     1.300
+     6    0.65613159   -2.94569327    0.48440791     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     19,     0 )       0
+    2 (     25,     0 )       0
+    3 (      9,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     27,     0 )       0
+ number of -cosmo- surface points =      109
+ molecular surface =    108.843 angstrom**2
+ molecular volume  =     67.261 angstrom**3
+ G(cav/disp)       =      1.404 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at      94.9s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at      94.9s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.6316654178  1.57D-06  4.24D-07     94.9
+                 2     -595.6316654160  7.18D-08  3.15D-08     95.0
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.6316654160
+ (electrostatic) solvation energy =       595.6316654160 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.631665415979
+      One-electron energy =  -1000.350867452396
+      Two-electron energy =    318.108863339947
+ Nuclear repulsion energy =     80.085354250028
+             COSMO energy =      6.524984446443
+
+        Time for solution =      0.2s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0023
+    2  -25.9161
+    3  -11.2522
+    4  -10.3914
+    5   -7.8545
+    6   -7.8537
+    7   -7.8537
+    8   -1.3235
+    9   -0.9951
+   10   -0.9390
+   11   -0.6606
+   12   -0.6214
+   13   -0.4276
+   14   -0.4272
+   15   -0.4202
+   16   -0.3855
+   17   -0.3851
+   18   -0.3576
+   19    0.1204
+   20    0.3020
+   21    0.3480
+   22    0.4084
+   23    0.7364
+   24    0.8286
+   25    0.8381
+   26    0.9223
+   27    0.9340
+   28    0.9355
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.323484D+00
+              MO Center= -1.2D-02,  2.8D+00,  6.1D-01, r^2= 4.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.813803  2 F  s                 10     -0.251532  2 F  s          
+    11      0.233770  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.951337D-01
+              MO Center=  9.5D-02, -4.1D-01,  5.7D-02, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.408020  6 Cl s                  6      0.400920  1 C  s          
+    34      0.379463  6 Cl s                 26     -0.334216  6 Cl s          
+     2      0.157771  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.390099D-01
+              MO Center=  7.2D-02, -2.7D-01,  4.5D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.449585  1 C  s                 34     -0.413269  6 Cl s          
+    30     -0.382892  6 Cl s                 26      0.325223  6 Cl s          
+     2      0.179362  1 C  s                  1     -0.158807  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.606165D-01
+              MO Center= -1.3D-01,  9.9D-01, -2.3D-02, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.349893  1 C  pz                19      0.255171  3 H  s          
+     9      0.249441  1 C  pz                 3      0.193793  1 C  px         
+
+ Vector   12  Occ=2.000000D+00  E=-6.213639D-01
+              MO Center= -2.8D-01,  7.6D-01, -3.7D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.350306  1 C  px                 7      0.257424  1 C  px         
+    21      0.233421  4 H  s                 23     -0.229189  5 H  s          
+     5     -0.209598  1 C  pz                22      0.163539  4 H  s          
+    24     -0.161317  5 H  s                  9     -0.154836  1 C  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-4.276106D-01
+              MO Center=  6.3D-02,  1.4D+00,  4.3D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.352485  2 F  px                12      0.290494  2 F  px         
+    18      0.285765  2 F  pz                32      0.273431  6 Cl py         
+    36      0.247365  6 Cl py                14      0.235917  2 F  pz         
+     8     -0.203888  1 C  py                17      0.168794  2 F  py         
+
+ Vector   14  Occ=2.000000D+00  E=-4.271747D-01
+              MO Center= -9.4D-03,  2.6D+00,  5.9D-01, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.457161  2 F  px                18     -0.414108  2 F  pz         
+    12      0.375795  2 F  px                14     -0.340897  2 F  pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.201817D-01
+              MO Center=  3.1D-02,  2.0D+00,  5.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.402930  2 F  py                13      0.334405  2 F  py         
+    18     -0.299676  2 F  pz                14     -0.247763  2 F  pz         
+    16     -0.234924  2 F  px                32      0.207428  6 Cl py         
+    36      0.208400  6 Cl py                12     -0.194402  2 F  px         
+    20     -0.165766  3 H  s                  6      0.157482  1 C  s          
+
+ Vector   16  Occ=2.000000D+00  E=-3.854881D-01
+              MO Center=  3.4D-01, -1.5D+00,  2.6D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.539749  6 Cl pz                33      0.528019  6 Cl pz         
+    29     -0.250922  6 Cl pz                35      0.181272  6 Cl px         
+    31      0.176887  6 Cl px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.851253D-01
+              MO Center=  3.4D-01, -1.5D+00,  2.5D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.536733  6 Cl px                31      0.525868  6 Cl px         
+    27     -0.249782  6 Cl px                37     -0.186862  6 Cl pz         
+    33     -0.183131  6 Cl pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.576007D-01
+              MO Center=  1.8D-01,  4.4D-01,  4.2D-01, r^2= 5.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.446359  6 Cl py                32      0.403796  6 Cl py         
+    17     -0.392349  2 F  py                13     -0.314577  2 F  py         
+    28     -0.193497  6 Cl py                18     -0.173007  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 1.204062D-01
+              MO Center= -1.6D-01,  9.4D-01, -9.7D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.673962  1 C  py                 4      0.428513  1 C  py         
+    36      0.258557  6 Cl py                17      0.231620  2 F  py         
+    32      0.175831  6 Cl py                 7     -0.166931  1 C  px         
+    13      0.157859  2 F  py                18      0.154229  2 F  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 3.020119D-01
+              MO Center= -4.0D-01,  6.1D-01, -6.0D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.136708  1 C  s                 22     -1.344974  4 H  s          
+    24     -1.338676  5 H  s                  9     -0.442516  1 C  pz         
+    20     -0.411263  3 H  s                  8     -0.315249  1 C  py         
+     7     -0.208136  1 C  px                 1     -0.151902  1 C  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.479511D-01
+              MO Center= -4.3D-01,  6.2D-01, -6.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.538611  4 H  s                 24     -1.538744  5 H  s          
+     7     -1.223413  1 C  px                 9      0.721290  1 C  pz         
+     3     -0.264255  1 C  px                 8     -0.164945  1 C  py         
+     5      0.155550  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 4.084209D-01
+              MO Center=  2.9D-01,  1.1D+00,  7.1D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.567581  3 H  s                  9     -1.368295  1 C  pz         
+     6     -1.118858  1 C  s                  7     -0.749063  1 C  px         
+    24     -0.549158  5 H  s                 22     -0.512151  4 H  s          
+     8     -0.478369  1 C  py                 5     -0.193052  1 C  pz         
+    15     -0.171955  2 F  s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.363678D-01
+              MO Center=  4.0D-01, -1.7D+00,  3.1D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.746200  6 Cl s                 34     -1.611830  6 Cl s          
+    26     -0.415485  6 Cl s                 32     -0.305850  6 Cl py         
+     6     -0.292728  1 C  s                 36      0.282066  6 Cl py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.285685D-01
+              MO Center=  1.2D-01, -7.9D-01,  4.9D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.902735  6 Cl pz                 9      0.859039  1 C  pz         
+    37      0.799143  6 Cl pz                 7      0.363532  1 C  px         
+    19     -0.354368  3 H  s                  5     -0.339917  1 C  pz         
+    31     -0.339508  6 Cl px                20     -0.325678  3 H  s          
+    32     -0.312296  6 Cl py                35      0.300340  6 Cl px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.380783D-01
+              MO Center=  2.5D-01, -8.8D-01,  1.7D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.959282  6 Cl px                35     -0.861494  6 Cl px         
+     7     -0.686931  1 C  px                33     -0.423283  6 Cl pz         
+    37      0.381222  6 Cl pz                 3      0.298131  1 C  px         
+    23     -0.296225  5 H  s                 27     -0.280179  6 Cl px         
+     9      0.267402  1 C  pz                21      0.268596  4 H  s          
+
+ Vector   26  Occ=0.000000D+00  E= 9.223352D-01
+              MO Center=  2.4D-01, -1.1D+00,  1.6D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -1.061197  6 Cl py                32      1.044772  6 Cl py         
+    34     -0.414960  6 Cl s                 30      0.392631  6 Cl s          
+    35      0.374934  6 Cl px                31     -0.368001  6 Cl px         
+    37      0.358829  6 Cl pz                33     -0.352644  6 Cl pz         
+     8     -0.316778  1 C  py                28     -0.297416  6 Cl py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.340482D-01
+              MO Center=  3.1D-02,  1.3D-01, -1.7D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.179331  1 C  px                 3     -0.614747  1 C  px         
+     9      0.601907  1 C  pz                35     -0.565835  6 Cl px         
+    31      0.532121  6 Cl px                23      0.462181  5 H  s          
+    36     -0.419389  6 Cl py                32      0.373836  6 Cl py         
+    19     -0.278878  3 H  s                  5     -0.273698  1 C  pz         
+
+ Vector   28  Occ=0.000000D+00  E= 9.355455D-01
+              MO Center= -1.3D-01,  1.8D-01,  3.9D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.202460  1 C  pz                37     -0.632974  6 Cl pz         
+     5     -0.609779  1 C  pz                33      0.595593  6 Cl pz         
+     7     -0.517101  1 C  px                21      0.482963  4 H  s          
+    35      0.325341  6 Cl px                31     -0.296686  6 Cl px         
+     3      0.280081  1 C  px                19     -0.206704  3 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.24624154 y =   0.31271225 z =   0.49038572
+
+ moments of inertia (a.u.)
+ ------------------
+         892.552532306178          82.598540998290          -3.825246219251
+          82.598540998290          42.978872374702         -49.588312603681
+          -3.825246219251         -49.588312603681         886.150552583846
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.35   1.99  0.44  1.45  1.11  1.36
+    2 F    9     9.68   1.98  0.43  2.45  1.57  3.25
+    3 H    1     0.67   0.51  0.16
+    4 H    1     0.72   0.48  0.24
+    5 H    1     0.72   0.48  0.24
+    6 Cl  17    17.86   2.00  1.96  5.91  1.06  2.94  0.98  3.02
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.794324      0.000000      7.618573
+     1   0 1 0     -0.216846      0.000000     11.802869
+     1   0 0 1     -1.492286      0.000000     15.495630
+
+     2   2 0 0    -19.784484      0.000000     13.889751
+     2   1 1 0      1.720436      0.000000    -37.803648
+     2   1 0 1     -0.253713      0.000000      5.972067
+     2   0 2 0    -46.253483      0.000000    422.812486
+     2   0 1 1     -3.184947      0.000000     27.393229
+     2   0 0 2    -20.570360      0.000000     22.737282
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.364221   1.627007  -0.336675    0.027854   0.021380   0.054742
+   2 F      -0.022586   5.291334   1.166362    0.011819   0.014208   0.023561
+   3 H       0.469177   2.140227   1.208809   -0.046025  -0.007397  -0.081631
+   4 H       0.648642   1.378035  -2.055930   -0.002600  -0.016880   0.004730
+   5 H      -2.264886   0.977342  -0.369391    0.009397  -0.015418  -0.002217
+   6 Cl      0.656132  -2.945693   0.484408   -0.000444   0.004107   0.000816
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     5
+ neb: final energy  -595.63166541597855     
+ neb: running bead                     6
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.37847934    1.42560504   -0.40661127     2.000
+     2    0.13138765    5.38535156    1.45587803     1.720
+     3    0.36916626    2.25193360    1.06988431     1.300
+     4    0.61441124    1.28090789   -2.14566682     1.300
+     5   -2.30870179    0.88379998   -0.46288950     1.300
+     6    0.69447340   -2.75934465    0.58698829     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     19,     0 )       0
+    2 (     25,     0 )       0
+    3 (      8,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     27,     0 )       0
+ number of -cosmo- surface points =      108
+ molecular surface =    107.971 angstrom**2
+ molecular volume  =     66.906 angstrom**3
+ G(cav/disp)       =      1.400 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at      95.2s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at      95.2s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.6262376697  1.78D-06  6.78D-07     95.3
+                 2     -595.6262376691  3.52D-08  1.38D-08     95.4
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.6262376691
+ (electrostatic) solvation energy =       595.6262376691 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.626237669123
+      One-electron energy =  -1001.202077031440
+      Two-electron energy =    318.576441924798
+ Nuclear repulsion energy =     80.512346515717
+             COSMO energy =      6.487050921802
+
+        Time for solution =      0.2s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0282
+    2  -25.8504
+    3  -11.2471
+    4  -10.4176
+    5   -7.8809
+    6   -7.8794
+    7   -7.8794
+    8   -1.2736
+    9   -1.0193
+   10   -0.9392
+   11   -0.6542
+   12   -0.6238
+   13   -0.4264
+   14   -0.4040
+   15   -0.4029
+   16   -0.3790
+   17   -0.3742
+   18   -0.3453
+   19    0.1093
+   20    0.3008
+   21    0.3458
+   22    0.4460
+   23    0.7329
+   24    0.8150
+   25    0.8254
+   26    0.9095
+   27    0.9340
+   28    0.9386
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.273582D+00
+              MO Center=  6.9D-02,  2.8D+00,  7.6D-01, r^2= 4.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.820296  2 F  s                 10     -0.251927  2 F  s          
+    11      0.230336  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.019257D+00
+              MO Center=  1.6D-01, -6.5D-01,  1.1D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.455133  6 Cl s                 34      0.409468  6 Cl s          
+    26     -0.369643  6 Cl s                  6      0.362235  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.391831D-01
+              MO Center=  1.7D-03, -1.5D-02, -2.4D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.508302  1 C  s                 34     -0.371348  6 Cl s          
+    30     -0.338160  6 Cl s                 26      0.286431  6 Cl s          
+     2      0.194566  1 C  s                  1     -0.175148  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.541577D-01
+              MO Center= -1.4D-01,  9.0D-01, -5.4D-02, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.343468  1 C  pz                 9      0.257850  1 C  pz         
+    19      0.255181  3 H  s                  3      0.187123  1 C  px         
+     4      0.157321  1 C  py         
+
+ Vector   12  Occ=2.000000D+00  E=-6.237658D-01
+              MO Center= -2.9D-01,  6.6D-01, -4.2D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.348861  1 C  px                 7      0.256190  1 C  px         
+    21      0.234223  4 H  s                 23     -0.228183  5 H  s          
+     5     -0.210511  1 C  pz                22      0.163333  4 H  s          
+    24     -0.161007  5 H  s                  9     -0.156164  1 C  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-4.264385D-01
+              MO Center=  2.4D-01, -5.7D-01,  2.8D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.463219  6 Cl py                36      0.437666  6 Cl py         
+    28     -0.220472  6 Cl py                 8     -0.176370  1 C  py         
+    17      0.166995  2 F  py         
+
+ Vector   14  Occ=2.000000D+00  E=-4.040131D-01
+              MO Center=  3.6D-01, -1.4D+00,  3.2D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.504586  6 Cl pz                37      0.497348  6 Cl pz         
+    31      0.241313  6 Cl px                29     -0.237988  6 Cl pz         
+    35      0.237866  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-4.028539D-01
+              MO Center=  3.6D-01, -1.4D+00,  3.0D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.507230  6 Cl px                35      0.499652  6 Cl px         
+    33     -0.254894  6 Cl pz                37     -0.251206  6 Cl pz         
+    27     -0.239051  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.789965D-01
+              MO Center=  6.9D-02,  2.8D+00,  7.6D-01, r^2= 5.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.554010  2 F  px                12      0.444479  2 F  px         
+    18     -0.307688  2 F  pz                14     -0.247063  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.742371D-01
+              MO Center=  7.5D-02,  2.7D+00,  7.5D-01, r^2= 8.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.482650  2 F  pz                14      0.385817  2 F  pz         
+    16      0.301308  2 F  px                20      0.251252  3 H  s          
+    17     -0.244805  2 F  py                12      0.242245  2 F  px         
+    13     -0.206025  2 F  py                 6     -0.198415  1 C  s          
+
+ Vector   18  Occ=2.000000D+00  E=-3.453026D-01
+              MO Center=  1.1D-01,  2.0D+00,  6.6D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.515750  2 F  py                13      0.414839  2 F  py         
+    36     -0.264832  6 Cl py                18      0.233072  2 F  pz         
+    32     -0.228059  6 Cl py                 6      0.197583  1 C  s          
+    14      0.184080  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 1.093097D-01
+              MO Center= -1.2D-01,  5.3D-01, -1.2D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.724406  1 C  py                 4      0.409275  1 C  py         
+    36      0.379982  6 Cl py                32      0.225844  6 Cl py         
+     7     -0.184392  1 C  px                 9     -0.153057  1 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 3.008273D-01
+              MO Center= -4.4D-01,  5.6D-01, -6.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.092968  1 C  s                 24     -1.371927  5 H  s          
+    22     -1.362519  4 H  s                  9     -0.538872  1 C  pz         
+     7     -0.283563  1 C  px                20     -0.277022  3 H  s          
+     8     -0.222758  1 C  py         
+
+ Vector   21  Occ=0.000000D+00  E= 3.457552D-01
+              MO Center= -4.4D-01,  5.7D-01, -6.9D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.552458  4 H  s                 24     -1.543457  5 H  s          
+     7     -1.242698  1 C  px                 9      0.725271  1 C  pz         
+     3     -0.259121  1 C  px                 8     -0.165736  1 C  py         
+     5      0.151352  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 4.459715D-01
+              MO Center=  2.5D-01,  1.2D+00,  6.6D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.641509  3 H  s                  9     -1.325134  1 C  pz         
+     6     -1.257565  1 C  s                  7     -0.687049  1 C  px         
+     8     -0.683082  1 C  py                24     -0.474713  5 H  s          
+    22     -0.447607  4 H  s                 15     -0.291402  2 F  s          
+    17      0.258664  2 F  py                 5     -0.183555  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.329455D-01
+              MO Center=  4.5D-01, -1.7D+00,  3.9D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.730236  6 Cl s                 34     -1.621762  6 Cl s          
+    26     -0.406124  6 Cl s                 32     -0.367651  6 Cl py         
+    36      0.313960  6 Cl py                 6     -0.258794  1 C  s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.149823D-01
+              MO Center=  1.8D-01, -8.4D-01,  1.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.897858  6 Cl pz                37     -0.785233  6 Cl pz         
+     9     -0.704632  1 C  pz                32      0.395425  6 Cl py         
+    36     -0.366493  6 Cl py                31      0.351600  6 Cl px         
+    19      0.341358  3 H  s                  8     -0.336103  1 C  py         
+     5      0.304946  1 C  pz                35     -0.304227  6 Cl px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.253934D-01
+              MO Center=  2.7D-01, -9.2D-01,  2.2D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.969573  6 Cl px                35     -0.868077  6 Cl px         
+     7     -0.595798  1 C  px                33     -0.452233  6 Cl pz         
+    37      0.407358  6 Cl pz                27     -0.282699  6 Cl px         
+     3      0.275389  1 C  px                23     -0.272525  5 H  s          
+     9      0.260417  1 C  pz                21      0.255217  4 H  s          
+
+ Vector   26  Occ=0.000000D+00  E= 9.094970D-01
+              MO Center=  1.6D-01, -7.7D-01,  9.7D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.156505  6 Cl py                32     -0.989390  6 Cl py         
+    34      0.721795  6 Cl s                  8      0.613842  1 C  py         
+    30     -0.595847  6 Cl s                 35     -0.376140  6 Cl px         
+    37     -0.377397  6 Cl pz                33      0.338076  6 Cl pz         
+    31      0.332933  6 Cl px                28      0.276518  6 Cl py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.340075D-01
+              MO Center=  1.3D-02,  2.9D-01,  1.7D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.217699  1 C  px                 3     -0.629401  1 C  px         
+    35     -0.629495  6 Cl px                 9     -0.544243  1 C  pz         
+    31      0.545387  6 Cl px                23      0.446875  5 H  s          
+    21     -0.392812  4 H  s                 37      0.298162  6 Cl pz         
+     5      0.287233  1 C  pz                33     -0.259648  6 Cl pz         
+
+ Vector   28  Occ=0.000000D+00  E= 9.386341D-01
+              MO Center= -1.1D-01,  4.5D-02, -1.6D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.291268  1 C  pz                37     -0.658808  6 Cl pz         
+     5     -0.639291  1 C  pz                33      0.581554  6 Cl pz         
+     7      0.563522  1 C  px                19     -0.405444  3 H  s          
+     8      0.356871  1 C  py                 3     -0.292697  1 C  px         
+    20     -0.280324  3 H  s                 36     -0.277893  6 Cl py         
+
+
+ center of mass
+ --------------
+ x =   0.30299502 y =   0.39687097 z =   0.60523515
+
+ moments of inertia (a.u.)
+ ------------------
+         873.356247965435          68.764101498257          -7.230510357990
+          68.764101498257          53.506860901062         -68.034545315318
+          -7.230510357990         -68.034545315318         856.785430505105
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.41   1.99  0.44  1.46  1.15  1.37
+    2 F    9     9.79   1.98  0.42  2.47  1.58  3.34
+    3 H    1     0.66   0.49  0.16
+    4 H    1     0.71   0.48  0.23
+    5 H    1     0.71   0.48  0.23
+    6 Cl  17    17.72   2.00  1.96  5.91  1.07  2.94  0.96  2.89
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.883202      0.000000      9.392536
+     1   0 1 0     -1.497582      0.000000     14.529577
+     1   0 0 1     -1.934600      0.000000     19.103364
+
+     2   2 0 0    -19.609022      0.000000     15.057719
+     2   1 1 0      0.706169      0.000000    -29.868298
+     2   1 0 1     -0.472651      0.000000      9.720252
+     2   0 2 0    -48.133104      0.000000    410.142943
+     2   0 1 1     -5.445825      0.000000     38.802587
+     2   0 0 2    -21.280901      0.000000     31.888469
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.378479   1.425605  -0.406611    0.021523   0.069837   0.054834
+   2 F       0.131388   5.385352   1.455878    0.003454   0.002922   0.006317
+   3 H       0.369166   2.251934   1.069884   -0.034444  -0.042081  -0.070312
+   4 H       0.614411   1.280908  -2.145667   -0.001799  -0.011855   0.006512
+   5 H      -2.308702   0.883800  -0.462890    0.009599  -0.010965   0.000378
+   6 Cl      0.694473  -2.759345   0.586988    0.001667  -0.007857   0.002271
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     6
+ neb: final energy  -595.62623766912327     
+ neb: running bead                     7
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.41265382    1.27251831   -0.49709710     2.000
+     2    0.29301251    5.46901947    1.75436999     1.720
+     3    0.26412049    2.34083347    0.91845584     1.300
+     4    0.58126599    1.17410110   -2.23795059     1.300
+     5   -2.35328384    0.78290749   -0.56285853     1.300
+     6    0.74979660   -2.57112659    0.72266250     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     19,     0 )       0
+    2 (     27,     0 )       0
+    3 (      8,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     27,     0 )       0
+ number of -cosmo- surface points =      110
+ molecular surface =    104.635 angstrom**2
+ molecular volume  =     64.795 angstrom**3
+ G(cav/disp)       =      1.383 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at      95.6s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at      95.6s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.6348440052  2.19D-06  7.16D-07     95.6
+                 2     -595.6348440000  1.53D-07  8.97D-08     95.7
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.6348440000
+ (electrostatic) solvation energy =       595.6348440000 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.634844000023
+      One-electron energy =  -1001.754914104547
+      Two-electron energy =    318.828435531955
+ Nuclear repulsion energy =     80.827567048279
+             COSMO energy =      6.464067524289
+
+        Time for solution =      0.2s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0484
+    2  -25.8221
+    3  -11.2362
+    4  -10.4384
+    5   -7.9018
+    6   -7.8998
+    7   -7.8997
+    8   -1.2499
+    9   -1.0394
+   10   -0.9333
+   11   -0.6376
+   12   -0.6193
+   13   -0.4398
+   14   -0.4177
+   15   -0.4168
+   16   -0.3574
+   17   -0.3551
+   18   -0.3362
+   19    0.1157
+   20    0.3044
+   21    0.3473
+   22    0.4774
+   23    0.7298
+   24    0.8097
+   25    0.8182
+   26    0.8896
+   27    0.9373
+   28    0.9428
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.249925D+00
+              MO Center=  1.5D-01,  2.9D+00,  9.2D-01, r^2= 3.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.823406  2 F  s                 10     -0.252405  2 F  s          
+    11      0.229463  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.039389D+00
+              MO Center=  2.1D-01, -7.4D-01,  1.8D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.483500  6 Cl s                 34      0.423837  6 Cl s          
+    26     -0.390334  6 Cl s                  6      0.335226  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.333229D-01
+              MO Center= -5.6D-02,  1.2D-01, -8.9D-02, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.550238  1 C  s                 34     -0.343038  6 Cl s          
+    30     -0.307723  6 Cl s                 26      0.259208  6 Cl s          
+     2      0.196751  1 C  s                  1     -0.183539  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.376100D-01
+              MO Center= -1.6D-01,  8.3D-01, -8.7D-02, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.322575  1 C  pz                 9      0.257010  1 C  pz         
+    19      0.251784  3 H  s                  4      0.190392  1 C  py         
+     3      0.181787  1 C  px         
+
+ Vector   12  Occ=2.000000D+00  E=-6.193434D-01
+              MO Center= -2.9D-01,  5.7D-01, -4.6D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.340532  1 C  px                 7      0.251430  1 C  px         
+    21      0.235437  4 H  s                 23     -0.221864  5 H  s          
+     5     -0.215315  1 C  pz                 9     -0.167562  1 C  pz         
+    22      0.161113  4 H  s                 24     -0.161346  5 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-4.397853D-01
+              MO Center=  2.7D-01, -8.2D-01,  2.8D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.476482  6 Cl py                36      0.435694  6 Cl py         
+    28     -0.226343  6 Cl py                 8     -0.175838  1 C  py         
+
+ Vector   14  Occ=2.000000D+00  E=-4.176855D-01
+              MO Center=  3.9D-01, -1.3D+00,  3.8D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.497217  6 Cl pz                37      0.476152  6 Cl pz         
+    31      0.245422  6 Cl px                35      0.235170  6 Cl px         
+    29     -0.233049  6 Cl pz                32      0.161234  6 Cl py         
+    36      0.152732  6 Cl py         
+
+ Vector   15  Occ=2.000000D+00  E=-4.167962D-01
+              MO Center=  3.8D-01, -1.3D+00,  3.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.509658  6 Cl px                35      0.487803  6 Cl px         
+    33     -0.269136  6 Cl pz                37     -0.258627  6 Cl pz         
+    27     -0.238703  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.574144D-01
+              MO Center=  1.5D-01,  2.9D+00,  9.3D-01, r^2= 4.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.569824  2 F  px                12      0.452740  2 F  px         
+    18     -0.289854  2 F  pz                14     -0.230616  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.551322D-01
+              MO Center=  1.6D-01,  2.8D+00,  9.2D-01, r^2= 6.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.526559  2 F  pz                14      0.415680  2 F  pz         
+    16      0.293172  2 F  px                12      0.232412  2 F  px         
+    17     -0.205268  2 F  py                13     -0.171063  2 F  py         
+    20      0.168447  3 H  s          
+
+ Vector   18  Occ=2.000000D+00  E=-3.362245D-01
+              MO Center=  1.5D-01,  2.5D+00,  8.4D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.550198  2 F  py                13      0.447097  2 F  py         
+     6      0.284134  1 C  s                 20     -0.261731  3 H  s          
+    18      0.210705  2 F  pz                 9      0.179683  1 C  pz         
+    14      0.169672  2 F  pz                36     -0.153125  6 Cl py         
+
+ Vector   19  Occ=0.000000D+00  E= 1.156948D-01
+              MO Center= -8.7D-02,  2.7D-01, -1.2D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.755079  1 C  py                36      0.472955  6 Cl py         
+     4      0.373430  1 C  py                 6     -0.265828  1 C  s          
+    32      0.251740  6 Cl py                34      0.222581  6 Cl s          
+     7     -0.213425  1 C  px                 9     -0.209999  1 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 3.044267D-01
+              MO Center= -4.9D-01,  5.0D-01, -7.2D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.072475  1 C  s                 24     -1.398592  5 H  s          
+    22     -1.354435  4 H  s                  9     -0.580244  1 C  pz         
+     7     -0.324616  1 C  px                20     -0.221916  3 H  s          
+     8     -0.176935  1 C  py         
+
+ Vector   21  Occ=0.000000D+00  E= 3.472873D-01
+              MO Center= -4.4D-01,  5.2D-01, -7.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.576356  4 H  s                 24     -1.541214  5 H  s          
+     7     -1.263723  1 C  px                 9      0.736628  1 C  pz         
+     3     -0.252993  1 C  px                 8     -0.162314  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 4.773772D-01
+              MO Center=  1.8D-01,  1.2D+00,  5.5D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.557281  3 H  s                  6     -1.235351  1 C  s          
+     9     -1.227760  1 C  pz                 8     -0.830701  1 C  py         
+     7     -0.603912  1 C  px                24     -0.422123  5 H  s          
+    22     -0.396322  4 H  s                 15     -0.329855  2 F  s          
+    17      0.312821  2 F  py                 5     -0.183065  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.297534D-01
+              MO Center=  5.0D-01, -1.7D+00,  4.8D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.714365  6 Cl s                 34     -1.634372  6 Cl s          
+    32     -0.405688  6 Cl py                26     -0.397209  6 Cl s          
+    36      0.323035  6 Cl py                 6     -0.241548  1 C  s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.096732D-01
+              MO Center=  2.3D-01, -8.8D-01,  2.4D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.927405  6 Cl pz                37     -0.811874  6 Cl pz         
+     9     -0.558458  1 C  pz                32      0.464287  6 Cl py         
+    36     -0.440961  6 Cl py                 8     -0.343156  1 C  py         
+    19      0.313308  3 H  s                 31      0.296019  6 Cl px         
+    29     -0.270695  6 Cl pz                 5      0.268684  1 C  pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.182007D-01
+              MO Center=  3.1D-01, -9.7D-01,  2.8D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.011742  6 Cl px                35     -0.909961  6 Cl px         
+     7     -0.490726  1 C  px                33     -0.425871  6 Cl pz         
+    37      0.389451  6 Cl pz                27     -0.294057  6 Cl px         
+    23     -0.248590  5 H  s                  3      0.236339  1 C  px         
+    21      0.220242  4 H  s                 32      0.211995  6 Cl py         
+
+ Vector   26  Occ=0.000000D+00  E= 8.895710D-01
+              MO Center=  1.2D-01, -5.8D-01,  9.4D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.154824  6 Cl py                34      0.912505  6 Cl s          
+    32     -0.883637  6 Cl py                 8      0.796894  1 C  py         
+    30     -0.687561  6 Cl s                 37     -0.495080  6 Cl pz         
+    35     -0.435754  6 Cl px                33      0.403524  6 Cl pz         
+    31      0.353381  6 Cl px                 4     -0.349403  1 C  py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.372599D-01
+              MO Center= -1.0D-01,  3.1D-01,  2.8D-02, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.040144  1 C  px                 9     -0.950821  1 C  pz         
+     3     -0.524261  1 C  px                35     -0.506951  6 Cl px         
+     5      0.489789  1 C  pz                21     -0.480119  4 H  s          
+    37      0.460886  6 Cl pz                31      0.400348  6 Cl px         
+    23      0.373522  5 H  s                 33     -0.375065  6 Cl pz         
+
+ Vector   28  Occ=0.000000D+00  E= 9.428444D-01
+              MO Center= -5.1D-02,  1.2D-01, -2.5D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.041120  1 C  pz                 7      0.915014  1 C  px         
+     8      0.550066  1 C  py                 5     -0.527344  1 C  pz         
+    37     -0.495727  6 Cl pz                 3     -0.471207  1 C  px         
+    19     -0.407611  3 H  s                 33      0.404313  6 Cl pz         
+    35     -0.405199  6 Cl px                23      0.354500  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.36692977 y =   0.48694911 z =   0.73544164
+
+ moments of inertia (a.u.)
+ ------------------
+         858.618482545223          56.143174325085         -12.826454159236
+          56.143174325085          68.639931271730         -84.086125837945
+         -12.826454159236         -84.086125837945         830.052959922496
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.50   1.99  0.42  1.48  1.19  1.42
+    2 F    9     9.83   1.98  0.42  2.47  1.58  3.38
+    3 H    1     0.66   0.47  0.19
+    4 H    1     0.71   0.48  0.23
+    5 H    1     0.72   0.48  0.24
+    6 Cl  17    17.59   2.00  1.96  5.91  1.08  2.95  0.94  2.76
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.968505      0.000000     11.399834
+     1   0 1 0     -2.389099      0.000000     17.444975
+     1   0 0 1     -2.306013      0.000000     23.209657
+
+     2   2 0 0    -19.609793      0.000000     17.297295
+     2   1 1 0     -0.307481      0.000000    -22.042887
+     2   1 0 1     -0.817425      0.000000     15.334998
+     2   0 2 0    -48.789702      0.000000    398.760105
+     2   0 1 1     -7.409272      0.000000     50.051502
+     2   0 0 2    -22.208978      0.000000     44.229852
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.412654   1.272518  -0.497097    0.124822   0.053559   0.010837
+   2 F       0.293013   5.469019   1.754370   -0.000460   0.003867   0.000704
+   3 H       0.264120   2.340833   0.918456   -0.019971  -0.050272  -0.046919
+   4 H       0.581266   1.174101  -2.237951   -0.036919  -0.000005   0.017162
+   5 H      -2.353284   0.782907  -0.562859    0.010698  -0.006510   0.002638
+   6 Cl      0.749797  -2.571127   0.722663   -0.078169  -0.000638   0.015577
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     7
+ neb: final energy  -595.63484400002301     
+ neb: running bead                     8
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.42219856    1.11297750   -0.55639324     2.000
+     2    0.46031239    5.55551197    2.06080204     1.720
+     3    0.15958824    2.41291996    0.76293153     1.300
+     4    0.52842152    1.08101913   -2.33139073     1.300
+     5   -2.39149014    0.68028271   -0.66568635     1.300
+     6    0.78762348   -2.37445816    0.82731878     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     29,     0 )       0
+    3 (      7,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     25,     0 )       0
+ number of -cosmo- surface points =      108
+ molecular surface =    103.804 angstrom**2
+ molecular volume  =     64.098 angstrom**3
+ G(cav/disp)       =      1.379 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at      95.9s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at      95.9s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.6454660008  1.11D-06  4.77D-07     96.0
+                 2     -595.6454660012  6.54D-08  2.22D-08     96.1
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.6454660012
+ (electrostatic) solvation energy =       595.6454660012 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.645466001173
+      One-electron energy =  -1002.906015453235
+      Two-electron energy =    319.323848374958
+ Nuclear repulsion energy =     81.477418455792
+             COSMO energy =      6.459282621312
+
+        Time for solution =      0.1s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0660
+    2  -25.8125
+    3  -11.2271
+    4  -10.4570
+    5   -7.9206
+    6   -7.9179
+    7   -7.9179
+    8   -1.2394
+    9   -1.0629
+   10   -0.9252
+   11   -0.6233
+   12   -0.6110
+   13   -0.4625
+   14   -0.4292
+   15   -0.4273
+   16   -0.3491
+   17   -0.3484
+   18   -0.3318
+   19    0.1363
+   20    0.3052
+   21    0.3446
+   22    0.4854
+   23    0.7288
+   24    0.8067
+   25    0.8124
+   26    0.8735
+   27    0.9418
+   28    0.9500
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.239439D+00
+              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 3.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.825714  2 F  s                 10     -0.252876  2 F  s          
+    11      0.229630  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.062946D+00
+              MO Center=  2.3D-01, -7.4D-01,  2.2D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.497260  6 Cl s                 34      0.418270  6 Cl s          
+    26     -0.398299  6 Cl s                  6      0.326679  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.251686D-01
+              MO Center= -7.9D-02,  1.5D-01, -1.3D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.572520  1 C  s                 34     -0.335564  6 Cl s          
+    30     -0.296791  6 Cl s                 26      0.247721  6 Cl s          
+     2      0.190589  1 C  s                  1     -0.185291  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.232947D-01
+              MO Center= -1.5D-01,  7.4D-01, -1.3D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.310713  1 C  pz                 9      0.256618  1 C  pz         
+    19      0.247438  3 H  s                  4      0.212263  1 C  py         
+     8      0.174775  1 C  py                 3      0.153686  1 C  px         
+
+ Vector   12  Occ=2.000000D+00  E=-6.109711D-01
+              MO Center= -3.1D-01,  4.7D-01, -4.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.337545  1 C  px                 7      0.263419  1 C  px         
+    21      0.224810  4 H  s                 23     -0.221129  5 H  s          
+     5     -0.198408  1 C  pz                22      0.162060  4 H  s          
+    24     -0.162052  5 H  s                  9     -0.155985  1 C  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-4.625395D-01
+              MO Center=  2.6D-01, -7.7D-01,  2.7D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.457971  6 Cl py                36      0.388950  6 Cl py         
+    28     -0.216765  6 Cl py                 8     -0.190825  1 C  py         
+     4     -0.169760  1 C  py         
+
+ Vector   14  Occ=2.000000D+00  E=-4.291515D-01
+              MO Center=  4.0D-01, -1.2D+00,  4.3D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.472379  6 Cl pz                37      0.439668  6 Cl pz         
+    31      0.256531  6 Cl px                35      0.239207  6 Cl px         
+    32      0.224588  6 Cl py                29     -0.219999  6 Cl pz         
+    36      0.209485  6 Cl py         
+
+ Vector   15  Occ=2.000000D+00  E=-4.273460D-01
+              MO Center=  3.9D-01, -1.2D+00,  4.0D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.500301  6 Cl px                35      0.466853  6 Cl px         
+    33     -0.296718  6 Cl pz                37     -0.276135  6 Cl pz         
+    27     -0.232834  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.490750D-01
+              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.587457  2 F  px                12      0.465788  2 F  px         
+    18     -0.260419  2 F  pz                14     -0.206741  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.483571D-01
+              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.536194  2 F  pz                14      0.423836  2 F  pz         
+    16      0.258647  2 F  px                17     -0.244423  2 F  py         
+    12      0.204688  2 F  px                13     -0.197011  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.318312D-01
+              MO Center=  2.2D-01,  2.7D+00,  1.0D+00, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.543393  2 F  py                13      0.443319  2 F  py         
+    20     -0.329188  3 H  s                  6      0.311903  1 C  s          
+    18      0.228293  2 F  pz                14      0.186689  2 F  pz         
+     9      0.181726  1 C  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 1.363353D-01
+              MO Center= -3.2D-02,  3.9D-02, -7.7D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.771704  1 C  py                36      0.576565  6 Cl py         
+     6     -0.504067  1 C  s                  4      0.335492  1 C  py         
+    34      0.334394  6 Cl s                  9     -0.273630  1 C  pz         
+    32      0.268902  6 Cl py                 7     -0.258254  1 C  px         
+    37     -0.224675  6 Cl pz                35     -0.195578  6 Cl px         
+
+ Vector   20  Occ=0.000000D+00  E= 3.051945D-01
+              MO Center= -5.3D-01,  4.5D-01, -7.6D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.030169  1 C  s                 24     -1.416964  5 H  s          
+    22     -1.338017  4 H  s                  9     -0.634014  1 C  pz         
+     7     -0.392001  1 C  px                20     -0.187111  3 H  s          
+    30      0.159419  6 Cl s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.445736D-01
+              MO Center= -4.4D-01,  4.7D-01, -8.0D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.577399  4 H  s                 24     -1.490587  5 H  s          
+     7     -1.246429  1 C  px                 9      0.742558  1 C  pz         
+     3     -0.246633  1 C  px                 8     -0.169151  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 4.854067D-01
+              MO Center=  1.1D-01,  1.2D+00,  4.3D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.392192  3 H  s                  6     -1.157422  1 C  s          
+     9     -1.089330  1 C  pz                 8     -0.916861  1 C  py         
+     7     -0.501209  1 C  px                24     -0.367111  5 H  s          
+    22     -0.359541  4 H  s                 15     -0.298054  2 F  s          
+    17      0.298201  2 F  py                 5     -0.181894  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.288436D-01
+              MO Center=  5.3D-01, -1.6D+00,  5.7D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.696180  6 Cl s                 34     -1.658226  6 Cl s          
+    32     -0.435788  6 Cl py                26     -0.386605  6 Cl s          
+    36      0.313908  6 Cl py                 6     -0.205432  1 C  s          
+     8     -0.191029  1 C  py                33      0.183800  6 Cl pz         
+    31      0.156612  6 Cl px         
+
+ Vector   24  Occ=0.000000D+00  E= 8.067431D-01
+              MO Center=  3.0D-01, -9.2D-01,  3.3D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.901192  6 Cl pz                37     -0.791432  6 Cl pz         
+    32      0.573811  6 Cl py                36     -0.559553  6 Cl py         
+     9     -0.373096  1 C  pz                31      0.336308  6 Cl px         
+     8     -0.329205  1 C  py                35     -0.286863  6 Cl px         
+    19      0.284402  3 H  s                 29     -0.261844  6 Cl pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.123511D-01
+              MO Center=  3.4D-01, -9.7D-01,  3.4D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.015890  6 Cl px                35     -0.922471  6 Cl px         
+    33     -0.487439  6 Cl pz                37      0.447063  6 Cl pz         
+     7     -0.368324  1 C  px                27     -0.294110  6 Cl px         
+    23     -0.222234  5 H  s                 21      0.213860  4 H  s          
+     3      0.205934  1 C  px                 9      0.182632  1 C  pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.734697D-01
+              MO Center=  1.5D-01, -5.8D-01,  1.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.185201  6 Cl py                34      1.137451  6 Cl s          
+     8      0.933602  1 C  py                32     -0.811310  6 Cl py         
+    30     -0.788598  6 Cl s                 37     -0.631361  6 Cl pz         
+    35     -0.522866  6 Cl px                33      0.470471  6 Cl pz         
+    31      0.383659  6 Cl px                 4     -0.364527  1 C  py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.418083D-01
+              MO Center= -6.1D-02,  3.4D-01, -3.9D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.235922  1 C  px                 9     -0.716509  1 C  pz         
+     3     -0.637136  1 C  px                35     -0.568222  6 Cl px         
+    23      0.455883  5 H  s                 21     -0.453578  4 H  s          
+    31      0.406720  6 Cl px                 5      0.366112  1 C  pz         
+    37      0.345487  6 Cl pz                33     -0.251306  6 Cl pz         
+
+ Vector   28  Occ=0.000000D+00  E= 9.499543D-01
+              MO Center= -1.4D-01,  1.2D-01, -2.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.244714  1 C  pz                 8      0.651075  1 C  py         
+     7      0.647237  1 C  px                 5     -0.621960  1 C  pz         
+    37     -0.514866  6 Cl pz                19     -0.448737  3 H  s          
+    36     -0.432974  6 Cl py                33      0.370178  6 Cl pz         
+     3     -0.332498  1 C  px                32      0.314113  6 Cl py         
+
+
+ center of mass
+ --------------
+ x =   0.42765594 y =   0.58089522 z =   0.85741933
+
+ moments of inertia (a.u.)
+ ------------------
+         846.738997818761          40.267453584008         -18.815275106607
+          40.267453584008          85.436175466660        -105.880685240581
+         -18.815275106607        -105.880685240581         803.924559917845
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.61   1.99  0.39  1.50  1.22  1.51
+    2 F    9     9.84   1.98  0.42  2.47  1.58  3.39
+    3 H    1     0.67   0.46  0.21
+    4 H    1     0.72   0.48  0.24
+    5 H    1     0.72   0.48  0.24
+    6 Cl  17    17.44   2.00  1.96  5.91  1.10  2.96  0.91  2.61
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -1.039890      0.000000     13.295739
+     1   0 1 0     -3.131782      0.000000     20.485906
+     1   0 0 1     -2.556473      0.000000     27.039133
+
+     2   2 0 0    -19.668447      0.000000     19.546383
+     2   1 1 0     -1.397554      0.000000    -12.267571
+     2   1 0 1     -1.175362      0.000000     21.506212
+     2   0 2 0    -49.001252      0.000000    388.506179
+     2   0 1 1     -9.276902      0.000000     64.796160
+     2   0 0 2    -23.271645      0.000000     58.175930
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.422199   1.112978  -0.556393    0.007369   0.060301   0.020372
+   2 F       0.460312   5.555512   2.060802   -0.002968   0.005250  -0.001014
+   3 H       0.159588   2.412920   0.762932   -0.009955  -0.042804  -0.029365
+   4 H       0.528422   1.081019  -2.331391   -0.000984  -0.003906   0.005265
+   5 H      -2.391490   0.680283  -0.665686    0.003957  -0.004823   0.001660
+   6 Cl      0.787623  -2.374458   0.827319    0.002582  -0.014018   0.003082
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     8
+ neb: final energy  -595.64546600117251     
+ neb: running bead                     9
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.45763921    0.99912527   -0.63617209     2.000
+     2    0.62133041    5.64223012    2.36509176     1.720
+     3    0.06053623    2.47176680    0.61073080     1.300
+     4    0.49330471    0.95920432   -2.42339738     1.300
+     5   -2.43304680    0.57671466   -0.76824633     1.300
+     6    0.83777127   -2.18078883    0.94957461     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     20,     0 )       0
+    2 (     29,     0 )       0
+    3 (      7,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      111
+ molecular surface =    105.282 angstrom**2
+ molecular volume  =     64.800 angstrom**3
+ G(cav/disp)       =      1.386 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at      96.3s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at      96.3s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.6511571920  1.12D-06  4.73D-07     96.3
+                 2     -595.6511571999  1.49D-07  1.16D-07     96.4
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.6511571999
+ (electrostatic) solvation energy =       595.6511571999 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.651157199903
+      One-electron energy =  -1003.311144308916
+      Two-electron energy =    319.451590207231
+ Nuclear repulsion energy =     81.707363455072
+             COSMO energy =      6.501033446710
+
+        Time for solution =      0.1s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0757
+    2  -25.8102
+    3  -11.2266
+    4  -10.4680
+    5   -7.9317
+    6   -7.9285
+    7   -7.9285
+    8   -1.2360
+    9   -1.0810
+   10   -0.9197
+   11   -0.6151
+   12   -0.6092
+   13   -0.4803
+   14   -0.4350
+   15   -0.4335
+   16   -0.3468
+   17   -0.3466
+   18   -0.3316
+   19    0.1524
+   20    0.3055
+   21    0.3419
+   22    0.4535
+   23    0.7281
+   24    0.8065
+   25    0.8089
+   26    0.8648
+   27    0.9451
+   28    0.9561
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.235975D+00
+              MO Center=  3.3D-01,  3.0D+00,  1.2D+00, r^2= 3.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.828937  2 F  s                 10     -0.253324  2 F  s          
+    11      0.229590  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.080951D+00
+              MO Center=  2.5D-01, -6.8D-01,  2.6D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.501365  6 Cl s                 34      0.407844  6 Cl s          
+    26     -0.399507  6 Cl s                  6      0.326022  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.196848D-01
+              MO Center= -9.5D-02,  1.4D-01, -1.6D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.579693  1 C  s                 34     -0.339241  6 Cl s          
+    30     -0.296403  6 Cl s                 26      0.245795  6 Cl s          
+     1     -0.184450  1 C  s                  2      0.185227  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.151488D-01
+              MO Center= -1.8D-01,  6.6D-01, -1.5D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.280397  1 C  pz                19      0.242012  3 H  s          
+     9      0.237784  1 C  pz                 4      0.230397  1 C  py         
+     8      0.197145  1 C  py                 3      0.158718  1 C  px         
+
+ Vector   12  Occ=2.000000D+00  E=-6.091951D-01
+              MO Center= -2.9D-01,  3.9D-01, -5.0D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.325178  1 C  px                 7      0.261249  1 C  px         
+    21      0.225776  4 H  s                  5     -0.209241  1 C  pz         
+    23     -0.209004  5 H  s                  9     -0.170275  1 C  pz         
+    22      0.162088  4 H  s                 24     -0.152244  5 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-4.802660D-01
+              MO Center=  2.5D-01, -6.8D-01,  2.8D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.427024  6 Cl py                36      0.338955  6 Cl py         
+    28     -0.201454  6 Cl py                 8     -0.198891  1 C  py         
+    33     -0.187976  6 Cl pz                 4     -0.184557  1 C  py         
+    31     -0.158561  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-4.350304D-01
+              MO Center=  4.1D-01, -1.0D+00,  4.8D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.450820  6 Cl pz                37      0.413898  6 Cl pz         
+    32      0.289698  6 Cl py                36      0.266389  6 Cl py         
+    31      0.230692  6 Cl px                35      0.211879  6 Cl px         
+    29     -0.209129  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.335192D-01
+              MO Center=  4.0D-01, -1.1D+00,  4.4D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.501993  6 Cl px                35      0.462013  6 Cl px         
+    33     -0.293821  6 Cl pz                37     -0.270031  6 Cl pz         
+    27     -0.232752  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.468371D-01
+              MO Center=  3.3D-01,  3.0D+00,  1.3D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.522613  2 F  px                12      0.414316  2 F  px         
+    18     -0.362776  2 F  pz                14     -0.287546  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.466032D-01
+              MO Center=  3.3D-01,  3.0D+00,  1.3D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.435611  2 F  pz                16      0.364353  2 F  px         
+    14      0.344964  2 F  pz                17     -0.305305  2 F  py         
+    12      0.288764  2 F  px                13     -0.242829  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.316063D-01
+              MO Center=  3.0D-01,  2.8D+00,  1.2D+00, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.516587  2 F  py                13      0.418403  2 F  py         
+    20     -0.341031  3 H  s                  6      0.301816  1 C  s          
+    18      0.286182  2 F  pz                14      0.232324  2 F  pz         
+     8      0.163450  1 C  py                 9      0.162906  1 C  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 1.523738D-01
+              MO Center= -3.0D-03, -6.6D-02, -4.6D-02, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.761907  1 C  py                 6     -0.691169  1 C  s          
+    36      0.628103  6 Cl py                34      0.426947  6 Cl s          
+     9     -0.349224  1 C  pz                37     -0.310604  6 Cl pz         
+     4      0.304320  1 C  py                 7     -0.294550  1 C  px         
+    32      0.264984  6 Cl py                35     -0.253696  6 Cl px         
+
+ Vector   20  Occ=0.000000D+00  E= 3.054908D-01
+              MO Center= -5.2D-01,  4.0D-01, -8.1D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.011856  1 C  s                 24     -1.384069  5 H  s          
+    22     -1.346543  4 H  s                  9     -0.658107  1 C  pz         
+     7     -0.383811  1 C  px                20     -0.219715  3 H  s          
+    30      0.172659  6 Cl s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.419159D-01
+              MO Center= -4.8D-01,  4.0D-01, -8.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.540028  4 H  s                 24     -1.504388  5 H  s          
+     7     -1.255831  1 C  px                 9      0.725084  1 C  pz         
+     3     -0.246253  1 C  px                 8     -0.161390  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 4.534818D-01
+              MO Center=  3.5D-02,  1.3D+00,  3.2D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.174361  3 H  s                  6     -0.986098  1 C  s          
+     9     -0.963968  1 C  pz                 8     -0.935502  1 C  py         
+     7     -0.430299  1 C  px                24     -0.370153  5 H  s          
+    22     -0.356776  4 H  s                 17      0.244619  2 F  py         
+    15     -0.228477  2 F  s                  4     -0.175126  1 C  py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.280519D-01
+              MO Center=  5.6D-01, -1.4D+00,  6.5D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.694561  6 Cl s                 34     -1.693407  6 Cl s          
+    32     -0.429002  6 Cl py                26     -0.381523  6 Cl s          
+    36      0.278937  6 Cl py                33      0.222080  6 Cl pz         
+     8     -0.213585  1 C  py                31      0.177958  6 Cl px         
+     6     -0.157028  1 C  s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.065035D-01
+              MO Center=  3.6D-01, -9.3D-01,  4.1D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.895809  6 Cl pz                37     -0.801946  6 Cl pz         
+    32      0.652583  6 Cl py                36     -0.630019  6 Cl py         
+    31      0.316441  6 Cl px                35     -0.275603  6 Cl px         
+     8     -0.259565  1 C  py                 9     -0.258634  1 C  pz         
+    29     -0.259047  6 Cl pz                19      0.248090  3 H  s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.089072D-01
+              MO Center=  3.7D-01, -9.4D-01,  4.0D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.031595  6 Cl px                35     -0.946756  6 Cl px         
+    33     -0.492600  6 Cl pz                37      0.454100  6 Cl pz         
+     7     -0.299332  1 C  px                27     -0.297783  6 Cl px         
+    23     -0.210702  5 H  s                 21      0.195522  4 H  s          
+     3      0.182980  1 C  px                32      0.178049  6 Cl py         
+
+ Vector   26  Occ=0.000000D+00  E= 8.647880D-01
+              MO Center=  2.1D-01, -6.3D-01,  2.1D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.277920  6 Cl s                 36      1.224114  6 Cl py         
+     8      0.914244  1 C  py                30     -0.844804  6 Cl s          
+    32     -0.802165  6 Cl py                37     -0.735591  6 Cl pz         
+    35     -0.569044  6 Cl px                33      0.511818  6 Cl pz         
+    31      0.389129  6 Cl px                 9     -0.367079  1 C  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.451337D-01
+              MO Center= -8.2D-02,  3.5D-01, -8.5D-02, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.268087  1 C  px                 9     -0.713722  1 C  pz         
+     3     -0.653599  1 C  px                35     -0.569164  6 Cl px         
+    23      0.465104  5 H  s                 21     -0.461287  4 H  s          
+    31      0.373933  6 Cl px                 5      0.368305  1 C  pz         
+    37      0.322550  6 Cl pz                33     -0.213913  6 Cl pz         
+
+ Vector   28  Occ=0.000000D+00  E= 9.560953D-01
+              MO Center= -1.8D-01,  1.4D-01, -3.1D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.219461  1 C  pz                 8      0.792514  1 C  py         
+     5     -0.617195  1 C  pz                 7      0.591239  1 C  px         
+    19     -0.480219  3 H  s                 37     -0.475888  6 Cl pz         
+    36     -0.428012  6 Cl py                 4     -0.370448  1 C  py         
+    33      0.305823  6 Cl pz                 3     -0.302556  1 C  px         
+
+
+ center of mass
+ --------------
+ x =   0.48868309 y =   0.68070333 z =   0.98423835
+
+ moments of inertia (a.u.)
+ ------------------
+         841.262135110054          26.508658132415         -26.763537989410
+          26.508658132415         106.844829376858        -125.990588978965
+         -26.763537989410        -125.990588978965         782.677418742161
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.67   1.99  0.38  1.52  1.23  1.56
+    2 F    9     9.85   1.98  0.42  2.47  1.58  3.39
+    3 H    1     0.70   0.45  0.25
+    4 H    1     0.72   0.47  0.24
+    5 H    1     0.72   0.47  0.25
+    6 Cl  17    17.34   2.00  1.96  5.91  1.10  2.97  0.90  2.51
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -1.154063      0.000000     15.209044
+     1   0 1 0     -3.630586      0.000000     23.709098
+     1   0 0 1     -2.862303      0.000000     31.030649
+
+     2   2 0 0    -19.770862      0.000000     22.829428
+     2   1 1 0     -2.375129      0.000000     -3.031631
+     2   1 0 1     -1.635696      0.000000     29.206980
+     2   0 2 0    -49.572363      0.000000    380.713936
+     2   0 1 1    -11.110207      0.000000     79.823857
+     2   0 0 2    -24.468466      0.000000     74.936033
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.457639   0.999125  -0.636172    0.000122   0.027823   0.006439
+   2 F       0.621330   5.642230   2.365092    0.000189   0.008539   0.002677
+   3 H       0.060536   2.471767   0.610731   -0.004000  -0.023298  -0.012749
+   4 H       0.493305   0.959204  -2.423397    0.000379  -0.002677   0.001504
+   5 H      -2.433047   0.576715  -0.768246    0.001958  -0.003088   0.000946
+   6 Cl      0.837771  -2.180789   0.949575    0.001353  -0.007299   0.001183
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     9
+ neb: final energy  -595.65115719990331     
+ neb: imax,Gmax=                  109  0.12413947866529397     
+
+ neb: Path Energy #                    8
+ neb: ----------------------------
+ neb:                     1  -595.76451116536055     
+ neb:                     2  -595.75178144495260     
+ neb:                     3  -595.71342948193217     
+ neb:                     4  -595.66437412416292     
+ neb:                     5  -595.63166541597855     
+ neb:                     6  -595.62623766912327     
+ neb:                     7  -595.63484400002301     
+ neb:                     8  -595.64546600117251     
+ neb:                     9  -595.65115719990331     
+ neb:                    10  -595.64853155068727     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.596E+03                                                *                           
+ neb:   :                                              *                  *                 
+ neb:   :                                                                                   
+ neb:   :                                                                          *       *
+ neb:   :                                                                                   
+ neb:   :                                    *                                              
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                           *                                                       
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                 *                                                                 
+ neb:   :                                                                                   
+ neb: -0.596E+03 *                                                                          
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.550E+01                            0.100E+02
+ neb:                                            Path
+
+ XYZ FILE for bead_list:bead                                              
+ ------------------------------------------
+                    6
+energy=   -595.764511
+C          -0.129967    1.217025    0.011417
+F          -0.349175    2.621331   -0.010145
+H           0.429645    0.964579    0.895286
+H           0.422060    0.933614   -0.867230
+H          -1.081276    0.715716    0.024032
+Cl          0.244232   -1.971061   -0.001723
+                    6
+energy=   -595.751781
+C          -0.150854    1.158601   -0.037072
+F          -0.259467    2.645377    0.150604
+H           0.385999    0.985888    0.829565
+H           0.397258    0.882519   -0.926354
+H          -1.111894    0.666685   -0.037612
+Cl          0.274476   -1.857867    0.072506
+                    6
+energy=   -595.713429
+C          -0.169690    1.078315   -0.087637
+F          -0.172528    2.686270    0.310805
+H           0.341898    1.021546    0.766611
+H           0.376548    0.829127   -0.984831
+H          -1.143276    0.614782   -0.095563
+Cl          0.302568   -1.748836    0.142252
+                    6
+energy=   -595.664374
+C          -0.183706    0.974651   -0.135843
+F          -0.091138    2.742501    0.465609
+H           0.296803    1.072471    0.705116
+H           0.359534    0.778193   -1.038551
+H          -1.172532    0.564928   -0.147187
+Cl          0.326558   -1.651541    0.202495
+                    6
+energy=   -595.631665
+C          -0.192737    0.860975   -0.178161
+F          -0.011952    2.800052    0.617212
+H           0.248278    1.132559    0.639674
+H           0.343246    0.729224   -1.087951
+H          -1.198526    0.517187   -0.195473
+Cl          0.347210   -1.558793    0.256338
+                    6
+energy=   -595.626238
+C          -0.200283    0.754397   -0.215169
+F           0.069527    2.849804    0.770417
+H           0.195354    1.191671    0.566158
+H           0.325132    0.677827   -1.135438
+H          -1.221712    0.467687   -0.244950
+Cl          0.367499   -1.460182    0.310621
+                    6
+energy=   -595.634844
+C          -0.218367    0.673387   -0.263052
+F           0.155055    2.894079    0.928372
+H           0.139766    1.238715    0.486026
+H           0.307593    0.621307   -1.184272
+H          -1.245304    0.414297   -0.297852
+Cl          0.396775   -1.360581    0.382416
+                    6
+energy=   -595.645466
+C          -0.223418    0.588962   -0.294431
+F           0.243587    2.939849    1.090529
+H           0.084450    1.276862    0.403726
+H           0.279629    0.572050   -1.233718
+H          -1.265522    0.359990   -0.352266
+Cl          0.416792   -1.256509    0.437798
+                    6
+energy=   -595.651157
+C          -0.242172    0.528714   -0.336648
+F           0.328794    2.985738    1.251552
+H           0.032034    1.308002    0.323185
+H           0.261046    0.507589   -1.282406
+H          -1.287512    0.305184   -0.406538
+Cl          0.443329   -1.154023    0.502493
+                    6
+energy=   -595.648532
+C          -0.260082    0.465317   -0.381633
+F           0.414123    3.040166    1.412717
+H          -0.019845    1.332382    0.243257
+H           0.240698    0.451436   -1.331036
+H          -1.309431    0.250979   -0.459095
+Cl          0.470054   -1.059075    0.567428
+
+      
+     NEB Method
+     algorithm      =         3 (QN Fixed Point - Damped Verlet)
+     maxiter        =        10
+     nbeads         =        10
+     nhist          =        10
+     natoms         =         6
+     system type    =         0
+     stepsize       = 0.100E+00
+     trust          = 0.100E+00
+     kbeads         = 0.100E+00
+     Gmax tolerance = 0.450E-03
+     Grms tolerance = 0.300E-03
+     Xmax tolerance = 0.180E-03
+     Xrms tolerance = 0.120E-03
+     First Replica  = frozen
+     Last Replica   = frozen
+      
+
+     Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
+     ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
+@neb    8    -595.669533    -595.631665    -595.764511    -595.626238  0.12414  0.02230  0.00000  0.00000     96.9
+                                                       ok       ok  
+
+ it,converged=                    8 F
+ neb: iteration #                    9
+ neb: using damped Verlet algorithm
+ neb: running bead                     2
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.28507349    2.18944027   -0.07005618     2.000
+     2   -0.49032100    4.99903986    0.28460061     1.720
+     3    0.72943240    1.86305903    1.56765161     1.300
+     4    0.75070915    1.66771979   -1.75055633     1.300
+     5   -2.10117560    1.25985354   -0.07107588     1.300
+     6    0.51868497   -3.51086193    0.13701684     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     24,     0 )       0
+    3 (     13,     0 )       0
+    4 (     14,     0 )       0
+    5 (     14,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      111
+ molecular surface =    106.867 angstrom**2
+ molecular volume  =     65.896 angstrom**3
+ G(cav/disp)       =      1.394 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at      97.3s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at      97.3s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.7517814716  9.53D-07  2.88D-07     97.4
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.7517814716
+ (electrostatic) solvation energy =       595.7517814716 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.751781471638
+      One-electron energy =  -1000.810681626437
+      Two-electron energy =    317.865705799595
+ Nuclear repulsion energy =     80.584462375815
+             COSMO energy =      6.608731979389
+
+        Time for solution =      0.0s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9770
+    2  -26.0934
+    3  -11.2241
+    4  -10.3660
+    5   -7.8289
+    6   -7.8288
+    7   -7.8288
+    8   -1.5041
+    9   -0.9530
+   10   -0.9312
+   11   -0.6528
+   12   -0.6371
+   13   -0.5915
+   14   -0.5125
+   15   -0.5122
+   16   -0.3672
+   17   -0.3670
+   18   -0.3639
+   19    0.2937
+   20    0.3199
+   21    0.3622
+   22    0.3771
+   23    0.7349
+   24    0.8627
+   25    0.8655
+   26    0.8702
+   27    0.9423
+   28    0.9551
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    9  Occ=2.000000D+00  E=-9.530460D-01
+              MO Center=  1.4D-01, -8.3D-01,  4.7D-02, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.452351  6 Cl s                 30      0.449672  6 Cl s          
+    26     -0.375946  6 Cl s                  6      0.328064  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.312063D-01
+              MO Center=  6.7D-03,  1.6D-01,  2.9D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.480872  1 C  s                 34     -0.339329  6 Cl s          
+    30     -0.324005  6 Cl s                 26      0.273995  6 Cl s          
+    15     -0.211882  2 F  s                  2      0.175418  1 C  s          
+     1     -0.165791  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.528147D-01
+              MO Center= -1.8D-01,  1.7D+00,  7.3D-02, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.291783  2 F  pz                14      0.270211  2 F  pz         
+     5      0.254477  1 C  pz                 9      0.218156  1 C  pz         
+    16      0.193576  2 F  px                12      0.178533  2 F  px         
+    19      0.166912  3 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-6.370629D-01
+              MO Center= -2.4D-01,  1.8D+00, -2.3D-02, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.336680  2 F  px                12      0.310998  2 F  px         
+     3      0.236713  1 C  px                 7      0.235978  1 C  px         
+    18     -0.202160  2 F  pz                14     -0.186718  2 F  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-5.914586D-01
+              MO Center= -2.1D-01,  2.2D+00,  1.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.462444  2 F  py                13      0.388632  2 F  py         
+     4     -0.249732  1 C  py                18      0.194803  2 F  pz         
+    14      0.169132  2 F  pz                 8     -0.164624  1 C  py         
+
+ Vector   14  Occ=2.000000D+00  E=-5.125412D-01
+              MO Center= -2.9D-01,  1.8D+00,  1.3D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.454469  2 F  px                12      0.385435  2 F  px         
+     3     -0.276301  1 C  px                24      0.211071  5 H  s          
+    23      0.194018  5 H  s                 19     -0.159141  3 H  s          
+
+ Vector   15  Occ=2.000000D+00  E=-5.122327D-01
+              MO Center= -9.3D-02,  1.8D+00, -1.1D-02, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.438421  2 F  pz                14      0.372332  2 F  pz         
+     5     -0.273445  1 C  pz                22      0.215636  4 H  s          
+    21      0.198129  4 H  s                 19     -0.151016  3 H  s          
+
+ Vector   16  Occ=2.000000D+00  E=-3.671730D-01
+              MO Center=  2.7D-01, -1.8D+00,  7.2D-02, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.564473  6 Cl pz                33      0.534880  6 Cl pz         
+    29     -0.255972  6 Cl pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.670112D-01
+              MO Center=  2.7D-01, -1.8D+00,  7.2D-02, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.564422  6 Cl px                31      0.535094  6 Cl px         
+    27     -0.256045  6 Cl px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.638914D-01
+              MO Center=  2.7D-01, -1.8D+00,  7.4D-02, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.577031  6 Cl py                32      0.553348  6 Cl py         
+    28     -0.264089  6 Cl py         
+
+ Vector   19  Occ=0.000000D+00  E= 2.937303D-01
+              MO Center= -8.5D-02,  1.2D+00,  1.1D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.152621  1 C  s                 20     -1.055948  3 H  s          
+     8     -0.960798  1 C  py                24     -0.561198  5 H  s          
+    22     -0.538352  4 H  s                 15      0.428561  2 F  s          
+    17     -0.345852  2 F  py                 4     -0.309800  1 C  py         
+     7      0.269399  1 C  px                 9      0.242323  1 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 3.198682D-01
+              MO Center= -3.0D-01,  8.7D-01, -4.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.919407  1 C  s                 22     -1.165941  4 H  s          
+    24     -1.132002  5 H  s                  9     -0.433244  1 C  pz         
+    17      0.313652  2 F  py                15     -0.292388  2 F  s          
+     7     -0.239461  1 C  px                20     -0.239357  3 H  s          
+    30      0.200017  6 Cl s                 13      0.175735  2 F  py         
+
+ Vector   21  Occ=0.000000D+00  E= 3.621824D-01
+              MO Center= -3.6D-01,  7.8D-01, -4.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24     -1.507606  5 H  s                 22      1.464479  4 H  s          
+     7     -1.200376  1 C  px                 9      0.668597  1 C  pz         
+     3     -0.278084  1 C  px                 8     -0.168825  1 C  py         
+     5      0.156173  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 3.771367D-01
+              MO Center=  2.7D-01,  9.9D-01,  6.2D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.938004  3 H  s                  9     -1.203075  1 C  pz         
+     6     -0.680918  1 C  s                 22     -0.646550  4 H  s          
+     7     -0.618458  1 C  px                24     -0.595899  5 H  s          
+     8     -0.439211  1 C  py                15      0.300115  2 F  s          
+    17     -0.257570  2 F  py                 5     -0.240682  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.348802D-01
+              MO Center=  2.5D-01, -1.7D+00,  6.3D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.741988  6 Cl s                 34     -1.600881  6 Cl s          
+    26     -0.417274  6 Cl s                  6     -0.386084  1 C  s          
+     4     -0.278873  1 C  py                 8      0.196274  1 C  py         
+    20      0.169235  3 H  s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.626565D-01
+              MO Center=  1.8D-01, -1.4D+00,  4.2D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.128483  6 Cl pz                37     -1.041815  6 Cl pz         
+     9     -0.623967  1 C  pz                29     -0.328088  6 Cl pz         
+    19      0.247411  3 H  s                 20      0.215545  3 H  s          
+    31      0.212718  6 Cl px                21     -0.207693  4 H  s          
+     5      0.205819  1 C  pz                35     -0.196183  6 Cl px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.655397D-01
+              MO Center=  2.4D-01, -1.5D+00,  6.3D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.125216  6 Cl px                35     -1.041857  6 Cl px         
+     7     -0.527075  1 C  px                27     -0.326877  6 Cl px         
+    23     -0.236075  5 H  s                 33     -0.229538  6 Cl pz         
+    32      0.225673  6 Cl py                37      0.212261  6 Cl pz         
+    36     -0.206073  6 Cl py                 3      0.170024  1 C  px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.701520D-01
+              MO Center=  1.8D-01, -1.1D+00,  4.5D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.032550  6 Cl py                36     -0.918689  6 Cl py         
+     4     -0.485380  1 C  py                 8      0.408111  1 C  py         
+     6     -0.322344  1 C  s                 28     -0.302439  6 Cl py         
+    31     -0.225286  6 Cl px                35      0.203668  6 Cl px         
+    34      0.174421  6 Cl s                 30     -0.164028  6 Cl s          
+
+ Vector   27  Occ=0.000000D+00  E= 9.423377D-01
+              MO Center= -1.6D-01,  7.5D-01, -1.7D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.178158  1 C  pz                 7      0.748604  1 C  px         
+     5     -0.605904  1 C  pz                19     -0.499932  3 H  s          
+    33      0.410359  6 Cl pz                37     -0.407744  6 Cl pz         
+     3     -0.399749  1 C  px                23      0.282635  5 H  s          
+    31      0.244799  6 Cl px                35     -0.243527  6 Cl px         
+
+ Vector   28  Occ=0.000000D+00  E= 9.551121D-01
+              MO Center= -6.9D-02,  9.0D-01,  7.9D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.118377  1 C  px                 9     -0.731816  1 C  pz         
+     3     -0.613224  1 C  px                21     -0.479677  4 H  s          
+    23      0.452219  5 H  s                  5      0.398890  1 C  pz         
+    35     -0.346297  6 Cl px                31      0.343430  6 Cl px         
+    37      0.234453  6 Cl pz                33     -0.233099  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   0.06922274 y =   0.04789567 z =   0.13192549
+
+ moments of inertia (a.u.)
+ ------------------
+         977.699074333869         118.002061594891           0.577830757215
+         118.002061594891          26.797367456135          -7.842340857811
+           0.577830757215          -7.842340857811         991.248939292225
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.23   1.99  0.39  1.53  1.04  1.29
+    2 F    9     9.46   1.98  0.44  2.45  1.55  3.04
+    3 H    1     0.76   0.51  0.25
+    4 H    1     0.78   0.48  0.29
+    5 H    1     0.78   0.49  0.30
+    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.14
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.408371      0.000000      2.073281
+     1   0 1 0      2.196722      0.000000      3.233980
+     1   0 0 1     -0.279579      0.000000      4.216374
+
+     2   2 0 0    -20.410952      0.000000     12.735488
+     2   1 1 0      2.753370      0.000000    -56.798874
+     2   1 0 1      0.007607      0.000000      0.050762
+     2   0 2 0    -41.567544      0.000000    471.059573
+     2   0 1 1     -0.057953      0.000000      3.618108
+     2   0 0 2    -20.063799      0.000000      6.604607
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.285073   2.189440  -0.070056    0.007438  -0.043145   0.002395
+   2 F      -0.490321   4.999040   0.284601    0.009457   0.031860   0.024469
+   3 H       0.729432   1.863059   1.567652   -0.017414   0.028318  -0.022931
+   4 H       0.750709   1.667720  -1.750556    0.001129  -0.011783  -0.002323
+   5 H      -2.101176   1.259854  -0.071076    0.000081  -0.011618  -0.001895
+   6 Cl      0.518685  -3.510862   0.137017   -0.000691   0.006368   0.000286
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     2
+ neb: final energy  -595.75178147163774     
+ neb: running bead                     3
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.32066860    2.03772012   -0.16561078     2.000
+     2   -0.32603140    5.07631728    0.58733733     1.720
+     3    0.64609341    1.93044183    1.44868651     1.300
+     4    0.71157231    1.56682448   -1.86106113     1.300
+     5   -2.16047971    1.16176960   -0.18058776     1.300
+     6    0.57177069   -3.30482296    0.26881693     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     17,     0 )       0
+    2 (     23,     0 )       0
+    3 (     12,     0 )       0
+    4 (     14,     0 )       0
+    5 (     14,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      108
+ molecular surface =    107.917 angstrom**2
+ molecular volume  =     66.586 angstrom**3
+ G(cav/disp)       =      1.400 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at      97.6s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at      97.6s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.7134295638  1.82D-06  6.05D-07     97.6
+                 2     -595.7134295635  5.50D-08  2.77D-08     97.7
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.7134295635
+ (electrostatic) solvation energy =       595.7134295635 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.713429563467
+      One-electron energy =  -1000.809525846115
+      Two-electron energy =    318.025846223957
+ Nuclear repulsion energy =     80.463150956718
+             COSMO energy =      6.607099101973
+
+        Time for solution =      0.2s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9783
+    2  -26.0594
+    3  -11.2304
+    4  -10.3673
+    5   -7.8302
+    6   -7.8301
+    7   -7.8300
+    8   -1.4518
+    9   -0.9606
+   10   -0.9316
+   11   -0.6468
+   12   -0.6112
+   13   -0.5389
+   14   -0.5132
+   15   -0.4998
+   16   -0.3683
+   17   -0.3680
+   18   -0.3631
+   19    0.2335
+   20    0.3093
+   21    0.3581
+   22    0.3788
+   23    0.7354
+   24    0.8569
+   25    0.8614
+   26    0.8903
+   27    0.9363
+   28    0.9513
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.451839D+00
+              MO Center= -1.7D-01,  2.6D+00,  2.9D-01, r^2= 4.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.790488  2 F  s                 10     -0.248634  2 F  s          
+    11      0.237494  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.605507D-01
+              MO Center=  1.0D-01, -4.8D-01,  6.1D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.409323  6 Cl s                 34      0.405787  6 Cl s          
+     6      0.383884  1 C  s                 26     -0.340922  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.315585D-01
+              MO Center=  6.6D-02, -2.0D-01,  5.3D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.447133  1 C  s                 34     -0.394384  6 Cl s          
+    30     -0.373531  6 Cl s                 26      0.316548  6 Cl s          
+     2      0.165598  1 C  s                 15     -0.161986  2 F  s          
+     1     -0.154735  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.468016D-01
+              MO Center= -1.4D-01,  1.4D+00,  5.7D-02, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.299810  1 C  pz                 9      0.221934  1 C  pz         
+    19      0.209594  3 H  s                 17     -0.180549  2 F  py         
+     3      0.168812  1 C  px                18      0.164834  2 F  pz         
+    13     -0.159265  2 F  py                14      0.153151  2 F  pz         
+
+ Vector   12  Occ=2.000000D+00  E=-6.112354D-01
+              MO Center= -2.3D-01,  1.4D+00, -1.0D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.284805  1 C  px                 7      0.259703  1 C  px         
+    16      0.253836  2 F  px                12      0.232707  2 F  px         
+    21      0.182528  4 H  s                 23     -0.179972  5 H  s          
+     5     -0.169826  1 C  pz                 9     -0.154739  1 C  pz         
+    18     -0.150998  2 F  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-5.389106D-01
+              MO Center= -1.6D-01,  2.3D+00,  2.4D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.404741  2 F  pz                14      0.347253  2 F  pz         
+    17      0.297259  2 F  py                13      0.248582  2 F  py         
+    16      0.189897  2 F  px                 4     -0.187572  1 C  py         
+     8     -0.176950  1 C  py                12      0.163877  2 F  px         
+
+ Vector   14  Occ=2.000000D+00  E=-5.131913D-01
+              MO Center= -2.1D-01,  2.1D+00,  1.1D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.461613  2 F  px                12      0.395055  2 F  px         
+    18     -0.262029  2 F  pz                14     -0.224186  2 F  pz         
+     3     -0.194652  1 C  px                24      0.171829  5 H  s          
+    22     -0.170879  4 H  s          
+
+ Vector   15  Occ=2.000000D+00  E=-4.997899D-01
+              MO Center= -1.1D-01,  2.1D+00,  2.7D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.376949  2 F  py                13      0.314322  2 F  py         
+    18     -0.289388  2 F  pz                14     -0.248741  2 F  pz         
+    16     -0.217342  2 F  px                 5      0.200569  1 C  pz         
+    12     -0.185478  2 F  px                19      0.184957  3 H  s          
+
+ Vector   16  Occ=2.000000D+00  E=-3.682542D-01
+              MO Center=  3.0D-01, -1.7D+00,  1.4D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.579487  6 Cl pz                33      0.550017  6 Cl pz         
+    29     -0.263117  6 Cl pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.680491D-01
+              MO Center=  3.0D-01, -1.7D+00,  1.4D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.578144  6 Cl px                31      0.549031  6 Cl px         
+    27     -0.262609  6 Cl px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.631212D-01
+              MO Center=  2.9D-01, -1.6D+00,  1.5D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.574588  6 Cl py                32      0.547325  6 Cl py         
+    28     -0.261404  6 Cl py         
+
+ Vector   19  Occ=0.000000D+00  E= 2.335214D-01
+              MO Center= -1.9D-01,  1.4D+00, -4.9D-02, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.713999  1 C  py                17      0.427775  2 F  py         
+    20      0.400818  3 H  s                  4      0.381196  1 C  py         
+    15     -0.381525  2 F  s                 13      0.260050  2 F  py         
+     9     -0.256021  1 C  pz                 7     -0.241343  1 C  px         
+    18      0.152708  2 F  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 3.092965D-01
+              MO Center= -2.6D-01,  7.3D-01, -3.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.240438  1 C  s                 22     -1.256309  4 H  s          
+    24     -1.243524  5 H  s                 20     -0.808707  3 H  s          
+     8     -0.481823  1 C  py                 9     -0.211759  1 C  pz         
+     1     -0.159475  1 C  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.580873D-01
+              MO Center= -3.7D-01,  7.3D-01, -5.0D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24     -1.492681  5 H  s                 22      1.480929  4 H  s          
+     7     -1.182946  1 C  px                 9      0.693700  1 C  pz         
+     3     -0.272387  1 C  px                 8     -0.162592  1 C  py         
+     5      0.159954  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 3.788230D-01
+              MO Center=  2.6D-01,  9.7D-01,  6.2D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.194207  3 H  s                  9     -1.322881  1 C  pz         
+     7     -0.734319  1 C  px                 6     -0.720417  1 C  s          
+    24     -0.679716  5 H  s                 22     -0.663998  4 H  s          
+     8     -0.356964  1 C  py                 5     -0.230564  1 C  pz         
+    17     -0.158666  2 F  py                15      0.152755  2 F  s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.353997D-01
+              MO Center=  3.0D-01, -1.7D+00,  1.4D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.749431  6 Cl s                 34     -1.602259  6 Cl s          
+    26     -0.420140  6 Cl s                  6     -0.357103  1 C  s          
+     4     -0.242927  1 C  py                36      0.178996  6 Cl py         
+    32     -0.177510  6 Cl py                 8      0.175142  1 C  py         
+    20      0.155928  3 H  s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.568883D-01
+              MO Center=  1.3D-01, -1.1D+00,  3.5D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.044854  6 Cl pz                37     -0.957149  6 Cl pz         
+     9     -0.798834  1 C  pz                20      0.315293  3 H  s          
+    19      0.305783  3 H  s                 29     -0.304364  6 Cl pz         
+     5      0.282889  1 C  pz                 7     -0.270045  1 C  px         
+    31      0.243725  6 Cl px                35     -0.223748  6 Cl px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.613682D-01
+              MO Center=  2.5D-01, -1.3D+00,  1.1D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.076155  6 Cl px                35     -0.990253  6 Cl px         
+     7     -0.608710  1 C  px                27     -0.313097  6 Cl px         
+    33     -0.307370  6 Cl pz                37      0.282679  6 Cl pz         
+    23     -0.272432  5 H  s                  3      0.223833  1 C  px         
+    21      0.203141  4 H  s                 32      0.188631  6 Cl py         
+
+ Vector   26  Occ=0.000000D+00  E= 8.902812D-01
+              MO Center=  2.1D-01, -1.2D+00,  1.0D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.063343  6 Cl py                36     -0.953434  6 Cl py         
+     4     -0.394662  1 C  py                 6     -0.318713  1 C  s          
+    28     -0.310369  6 Cl py                 8      0.286511  1 C  py         
+    31     -0.257739  6 Cl px                35      0.235323  6 Cl px         
+    33     -0.179817  6 Cl pz                37      0.165958  6 Cl pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.363070D-01
+              MO Center= -1.3D-01,  4.1D-01, -1.8D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.155417  1 C  pz                 7      0.733391  1 C  px         
+     5     -0.575301  1 C  pz                33      0.498667  6 Cl pz         
+    37     -0.499159  6 Cl pz                19     -0.435319  3 H  s          
+     3     -0.385008  1 C  px                31      0.284710  6 Cl px         
+    35     -0.285289  6 Cl px                23      0.282468  5 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.512633D-01
+              MO Center= -6.6D-02,  7.0D-01,  4.5D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.065866  1 C  px                 9     -0.704187  1 C  pz         
+     3     -0.595770  1 C  px                21     -0.465056  4 H  s          
+    23      0.435149  5 H  s                 35     -0.429800  6 Cl px         
+    31      0.420307  6 Cl px                 5      0.389917  1 C  pz         
+    37      0.289141  6 Cl pz                33     -0.283918  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   0.13252462 y =   0.14529753 z =   0.26052425
+
+ moments of inertia (a.u.)
+ ------------------
+         937.821633262892         106.838886291190           0.006054855874
+         106.838886291190          29.474888824160         -18.584980963121
+           0.006054855874         -18.584980963121         946.564761577978
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.30   1.99  0.40  1.50  1.07  1.34
+    2 F    9     9.48   1.98  0.44  2.43  1.55  3.07
+    3 H    1     0.73   0.52  0.21
+    4 H    1     0.76   0.48  0.28
+    5 H    1     0.76   0.48  0.28
+    6 Cl  17    17.97   2.00  1.96  5.91  1.04  2.94  1.00  3.13
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.538629      0.000000      4.058994
+     1   0 1 0      1.696294      0.000000      6.390222
+     1   0 0 1     -0.613431      0.000000      8.269297
+
+     2   2 0 0    -20.275566      0.000000     12.722752
+     2   1 1 0      2.627127      0.000000    -51.086987
+     2   1 0 1     -0.033065      0.000000      1.210015
+     2   0 2 0    -41.881394      0.000000    450.037579
+     2   0 1 1     -0.413837      0.000000      9.376963
+     2   0 0 2    -20.074627      0.000000     10.092564
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.320669   2.037720  -0.165611    0.017452  -0.062946   0.015038
+   2 F      -0.326031   5.076317   0.587337    0.017851   0.047579   0.043166
+   3 H       0.646093   1.930442   1.448687   -0.035923   0.042533  -0.051485
+   4 H       0.711572   1.566824  -1.861061    0.000193  -0.018928  -0.003120
+   5 H      -2.160480   1.161770  -0.180588    0.001504  -0.018382  -0.004105
+   6 Cl      0.571771  -3.304823   0.268817   -0.001077   0.010143   0.000506
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     3
+ neb: final energy  -595.71342956346666     
+ neb: running bead                     4
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.34715356    1.84182505   -0.25670667     2.000
+     2   -0.17222665    5.18257700    0.87987456     1.720
+     3    0.56087659    2.02667756    1.33247709     1.300
+     4    0.67942044    1.47057302   -1.96257846     1.300
+     5   -2.21576582    1.06755994   -0.27814374     1.300
+     6    0.61710632   -3.12096126    0.38265965     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     17,     0 )       0
+    2 (     24,     0 )       0
+    3 (     10,     0 )       0
+    4 (     14,     0 )       0
+    5 (     14,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      107
+ molecular surface =    107.374 angstrom**2
+ molecular volume  =     66.224 angstrom**3
+ G(cav/disp)       =      1.397 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at      97.9s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at      97.9s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.6643742690  1.59D-06  5.02D-07     98.0
+                 2     -595.6643742684  5.31D-08  2.53D-08     98.1
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.6643742684
+ (electrostatic) solvation energy =       595.6643742684 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.664374268396
+      One-electron energy =  -1000.301183889510
+      Two-electron energy =    317.945787488499
+ Nuclear repulsion energy =     80.117631870956
+             COSMO energy =      6.573390261659
+
+        Time for solution =      0.2s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9849
+    2  -25.9990
+    3  -11.2424
+    4  -10.3739
+    5   -7.8368
+    6   -7.8365
+    7   -7.8365
+    8   -1.3898
+    9   -0.9743
+   10   -0.9341
+   11   -0.6527
+   12   -0.6083
+   13   -0.4847
+   14   -0.4846
+   15   -0.4578
+   16   -0.3732
+   17   -0.3729
+   18   -0.3625
+   19    0.1637
+   20    0.3066
+   21    0.3530
+   22    0.3861
+   23    0.7373
+   24    0.8448
+   25    0.8520
+   26    0.9125
+   27    0.9349
+   28    0.9422
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.389832D+00
+              MO Center= -9.1D-02,  2.7D+00,  4.5D-01, r^2= 4.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.803084  2 F  s                 10     -0.250684  2 F  s          
+    11      0.237516  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.742705D-01
+              MO Center=  7.8D-02, -3.1D-01,  5.0D-02, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.410935  1 C  s                 30      0.387716  6 Cl s          
+    34      0.373699  6 Cl s                 26     -0.320552  6 Cl s          
+     2      0.161791  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.341111D-01
+              MO Center=  9.7D-02, -3.8D-01,  6.8D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.426112  1 C  s                 34     -0.423988  6 Cl s          
+    30     -0.397508  6 Cl s                 26      0.337556  6 Cl s          
+     2      0.165532  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.527041D-01
+              MO Center= -1.3D-01,  1.1D+00,  1.4D-02, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.336040  1 C  pz                19      0.243232  3 H  s          
+     9      0.234981  1 C  pz                 3      0.188859  1 C  px         
+    17     -0.154705  2 F  py         
+
+ Vector   12  Occ=2.000000D+00  E=-6.082534D-01
+              MO Center= -2.6D-01,  9.4D-01, -2.9D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.336215  1 C  px                 7      0.264116  1 C  px         
+    21      0.223227  4 H  s                 23     -0.219904  5 H  s          
+     5     -0.200592  1 C  pz                22      0.159759  4 H  s          
+     9     -0.157815  1 C  pz                24     -0.157358  5 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-4.846987D-01
+              MO Center= -1.2D-01,  2.6D+00,  4.2D-01, r^2= 8.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.596078  2 F  px                12      0.505209  2 F  px         
+
+ Vector   14  Occ=2.000000D+00  E=-4.846130D-01
+              MO Center= -8.2D-02,  2.6D+00,  4.1D-01, r^2= 8.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.588901  2 F  pz                14      0.499305  2 F  pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.578240D-01
+              MO Center= -5.2D-02,  1.9D+00,  3.3D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.495464  2 F  py                13      0.412271  2 F  py         
+     8     -0.198924  1 C  py                32      0.162914  6 Cl py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.731686D-01
+              MO Center=  3.2D-01, -1.6D+00,  2.0D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.578715  6 Cl pz                33      0.553622  6 Cl pz         
+    29     -0.264379  6 Cl pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.728954D-01
+              MO Center=  3.2D-01, -1.6D+00,  2.0D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.574729  6 Cl px                31      0.550170  6 Cl px         
+    27     -0.262678  6 Cl px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.624992D-01
+              MO Center=  2.8D-01, -1.1D+00,  2.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.555362  6 Cl py                32      0.520685  6 Cl py         
+    28     -0.249058  6 Cl py                17     -0.209897  2 F  py         
+    13     -0.167054  2 F  py         
+
+ Vector   19  Occ=0.000000D+00  E= 1.636715D-01
+              MO Center= -1.9D-01,  1.3D+00, -6.9D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.650306  1 C  py                 4      0.415682  1 C  py         
+    17      0.344251  2 F  py                15     -0.243402  2 F  s          
+    13      0.226423  2 F  py                 6      0.181547  1 C  s          
+     7     -0.177574  1 C  px                18      0.171546  2 F  pz         
+    36      0.161444  6 Cl py                 9     -0.158810  1 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 3.065777D-01
+              MO Center= -3.3D-01,  6.8D-01, -4.8D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.192824  1 C  s                 22     -1.301838  4 H  s          
+    24     -1.285226  5 H  s                 20     -0.630585  3 H  s          
+     8     -0.423676  1 C  py                 9     -0.312818  1 C  pz         
+     1     -0.153702  1 C  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.530298D-01
+              MO Center= -4.0D-01,  6.8D-01, -5.7D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.509159  4 H  s                 24     -1.513828  5 H  s          
+     7     -1.196166  1 C  px                 9      0.713530  1 C  pz         
+     3     -0.267380  1 C  px                 8     -0.163500  1 C  py         
+     5      0.158819  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 3.861416D-01
+              MO Center=  2.8D-01,  1.0D+00,  6.8D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.416372  3 H  s                  9     -1.370950  1 C  pz         
+     6     -0.908859  1 C  s                  7     -0.775998  1 C  px         
+    24     -0.637406  5 H  s                 22     -0.592261  4 H  s          
+     8     -0.353747  1 C  py                 5     -0.210050  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.373165D-01
+              MO Center=  3.5D-01, -1.7D+00,  2.2D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.753812  6 Cl s                 34     -1.607399  6 Cl s          
+    26     -0.420448  6 Cl s                  6     -0.331429  1 C  s          
+    32     -0.241427  6 Cl py                36      0.235463  6 Cl py         
+     4     -0.188739  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.447613D-01
+              MO Center=  9.7D-02, -8.4D-01,  1.7D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.948427  6 Cl pz                 9      0.900280  1 C  pz         
+    37      0.855295  6 Cl pz                 7      0.360837  1 C  px         
+    20     -0.357345  3 H  s                 19     -0.345972  3 H  s          
+     5     -0.336494  1 C  pz                31     -0.302152  6 Cl px         
+    29      0.277195  6 Cl pz                35      0.273212  6 Cl px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.520297D-01
+              MO Center=  2.5D-01, -1.0D+00,  1.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.001614  6 Cl px                35     -0.910992  6 Cl px         
+     7     -0.680346  1 C  px                33     -0.384201  6 Cl pz         
+    37      0.349709  6 Cl pz                23     -0.295499  5 H  s          
+    27     -0.292100  6 Cl px                 3      0.277732  1 C  px         
+    21      0.248841  4 H  s                  9      0.197103  1 C  pz         
+
+ Vector   26  Occ=0.000000D+00  E= 9.124677D-01
+              MO Center=  2.3D-01, -1.1D+00,  1.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.025223  6 Cl py                36     -0.951387  6 Cl py         
+    33     -0.353799  6 Cl pz                31     -0.347752  6 Cl px         
+    37      0.341359  6 Cl pz                35      0.331455  6 Cl px         
+     6     -0.296080  1 C  s                 28     -0.296658  6 Cl py         
+     9     -0.270859  1 C  pz                19      0.258248  3 H  s          
+
+ Vector   27  Occ=0.000000D+00  E= 9.348993D-01
+              MO Center= -7.5D-02,  7.0D-02, -1.8D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.059508  1 C  pz                 7      0.757698  1 C  px         
+     5     -0.511840  1 C  pz                37     -0.498185  6 Cl pz         
+    36     -0.491306  6 Cl py                33      0.487527  6 Cl pz         
+    32      0.477995  6 Cl py                 3     -0.389503  1 C  px         
+    19     -0.344845  3 H  s                 23      0.326558  5 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.421549D-01
+              MO Center= -4.7D-02,  4.3D-01,  4.7D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.001601  1 C  px                 9     -0.746854  1 C  pz         
+     3     -0.553880  1 C  px                35     -0.510901  6 Cl px         
+    31      0.491283  6 Cl px                21     -0.450781  4 H  s          
+     5      0.405150  1 C  pz                23      0.390652  5 H  s          
+    37      0.376724  6 Cl pz                33     -0.364703  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   0.19072887 y =   0.23230189 z =   0.37833411
+
+ moments of inertia (a.u.)
+ ------------------
+         911.836532668326          95.267239896881          -1.500185342344
+          95.267239896881          35.040643872678         -32.647465502881
+          -1.500185342344         -32.647465502881         913.890202906987
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.33   1.99  0.42  1.47  1.09  1.37
+    2 F    9     9.55   1.98  0.44  2.43  1.56  3.13
+    3 H    1     0.70   0.53  0.17
+    4 H    1     0.74   0.48  0.26
+    5 H    1     0.74   0.48  0.26
+    6 Cl  17    17.94   2.00  1.96  5.91  1.05  2.94  0.99  3.10
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.670017      0.000000      5.882377
+     1   0 1 0      0.934921      0.000000      9.202612
+     1   0 0 1     -1.012408      0.000000     11.975600
+
+     2   2 0 0    -20.053674      0.000000     13.149808
+     2   1 1 0      2.360397      0.000000    -44.840591
+     2   1 0 1     -0.117912      0.000000      3.215509
+     2   0 2 0    -43.565527      0.000000    435.082334
+     2   0 1 1     -1.353015      0.000000     17.418237
+     2   0 0 2    -20.195592      0.000000     15.556859
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.347154   1.841825  -0.256707    0.027005  -0.037561   0.038098
+   2 F      -0.172227   5.182577   0.879875    0.018829   0.036212   0.041867
+   3 H       0.560877   2.026678   1.332477   -0.048136   0.029510  -0.075874
+   4 H       0.679420   1.470573  -1.962578   -0.001825  -0.019914   0.000082
+   5 H      -2.215766   1.067560  -0.278144    0.005651  -0.018729  -0.004332
+   6 Cl      0.617106  -3.120961   0.382660   -0.001523   0.010481   0.000159
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     4
+ neb: final energy  -595.66437426839616     
+ neb: running bead                     5
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.36422080    1.62700664   -0.33667486     2.000
+     2   -0.02258570    5.29133440    1.16636177     1.720
+     3    0.46917758    2.14022777    1.20881022     1.300
+     4    0.64864160    1.37803520   -2.05593060     1.300
+     5   -2.26488640    0.97734239   -0.36939065     1.300
+     6    0.65613159   -2.94569327    0.48440791     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     19,     0 )       0
+    2 (     25,     0 )       0
+    3 (      9,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     27,     0 )       0
+ number of -cosmo- surface points =      109
+ molecular surface =    108.843 angstrom**2
+ molecular volume  =     67.261 angstrom**3
+ G(cav/disp)       =      1.404 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at      98.3s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at      98.3s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.6316656072  2.09D-06  5.77D-07     98.3
+                 2     -595.6316656052  5.90D-08  2.93D-08     98.4
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.6316656052
+ (electrostatic) solvation energy =       595.6316656052 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.631665605192
+      One-electron energy =  -1000.350859318206
+      Two-electron energy =    318.108859807481
+ Nuclear repulsion energy =     80.085349376300
+             COSMO energy =      6.524984529232
+
+        Time for solution =      0.2s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0023
+    2  -25.9161
+    3  -11.2522
+    4  -10.3914
+    5   -7.8545
+    6   -7.8537
+    7   -7.8537
+    8   -1.3235
+    9   -0.9951
+   10   -0.9390
+   11   -0.6606
+   12   -0.6214
+   13   -0.4276
+   14   -0.4272
+   15   -0.4202
+   16   -0.3855
+   17   -0.3851
+   18   -0.3576
+   19    0.1204
+   20    0.3020
+   21    0.3480
+   22    0.4084
+   23    0.7364
+   24    0.8286
+   25    0.8381
+   26    0.9223
+   27    0.9340
+   28    0.9355
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.323484D+00
+              MO Center= -1.2D-02,  2.8D+00,  6.1D-01, r^2= 4.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.813803  2 F  s                 10     -0.251532  2 F  s          
+    11      0.233770  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.951336D-01
+              MO Center=  9.5D-02, -4.1D-01,  5.7D-02, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.408021  6 Cl s                  6      0.400919  1 C  s          
+    34      0.379464  6 Cl s                 26     -0.334217  6 Cl s          
+     2      0.157771  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.390098D-01
+              MO Center=  7.2D-02, -2.7D-01,  4.5D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.449585  1 C  s                 34     -0.413268  6 Cl s          
+    30     -0.382892  6 Cl s                 26      0.325223  6 Cl s          
+     2      0.179362  1 C  s                  1     -0.158808  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.606163D-01
+              MO Center= -1.3D-01,  9.9D-01, -2.3D-02, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.349893  1 C  pz                19      0.255171  3 H  s          
+     9      0.249441  1 C  pz                 3      0.193793  1 C  px         
+
+ Vector   12  Occ=2.000000D+00  E=-6.213639D-01
+              MO Center= -2.8D-01,  7.6D-01, -3.7D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.350306  1 C  px                 7      0.257424  1 C  px         
+    21      0.233421  4 H  s                 23     -0.229189  5 H  s          
+     5     -0.209598  1 C  pz                22      0.163539  4 H  s          
+    24     -0.161317  5 H  s                  9     -0.154836  1 C  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-4.276106D-01
+              MO Center=  6.3D-02,  1.4D+00,  4.3D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.352481  2 F  px                12      0.290491  2 F  px         
+    18      0.285768  2 F  pz                32      0.273431  6 Cl py         
+    36      0.247365  6 Cl py                14      0.235919  2 F  pz         
+     8     -0.203888  1 C  py                17      0.168794  2 F  py         
+
+ Vector   14  Occ=2.000000D+00  E=-4.271747D-01
+              MO Center= -9.4D-03,  2.6D+00,  5.9D-01, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.457163  2 F  px                18     -0.414106  2 F  pz         
+    12      0.375797  2 F  px                14     -0.340895  2 F  pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.201817D-01
+              MO Center=  3.1D-02,  2.0D+00,  5.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.402929  2 F  py                13      0.334404  2 F  py         
+    18     -0.299676  2 F  pz                14     -0.247764  2 F  pz         
+    16     -0.234924  2 F  px                32      0.207428  6 Cl py         
+    36      0.208399  6 Cl py                12     -0.194402  2 F  px         
+    20     -0.165766  3 H  s                  6      0.157482  1 C  s          
+
+ Vector   16  Occ=2.000000D+00  E=-3.854881D-01
+              MO Center=  3.4D-01, -1.5D+00,  2.6D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.539750  6 Cl pz                33      0.528020  6 Cl pz         
+    29     -0.250922  6 Cl pz                35      0.181271  6 Cl px         
+    31      0.176885  6 Cl px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.851253D-01
+              MO Center=  3.4D-01, -1.5D+00,  2.5D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.536734  6 Cl px                31      0.525868  6 Cl px         
+    27     -0.249782  6 Cl px                37     -0.186861  6 Cl pz         
+    33     -0.183130  6 Cl pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.576007D-01
+              MO Center=  1.8D-01,  4.4D-01,  4.2D-01, r^2= 5.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.446359  6 Cl py                32      0.403796  6 Cl py         
+    17     -0.392349  2 F  py                13     -0.314577  2 F  py         
+    28     -0.193497  6 Cl py                18     -0.173007  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 1.204062D-01
+              MO Center= -1.6D-01,  9.4D-01, -9.7D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.673962  1 C  py                 4      0.428513  1 C  py         
+    36      0.258557  6 Cl py                17      0.231620  2 F  py         
+    32      0.175831  6 Cl py                 7     -0.166931  1 C  px         
+    13      0.157859  2 F  py                18      0.154229  2 F  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 3.020118D-01
+              MO Center= -4.0D-01,  6.1D-01, -6.0D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.136708  1 C  s                 22     -1.344973  4 H  s          
+    24     -1.338676  5 H  s                  9     -0.442515  1 C  pz         
+    20     -0.411264  3 H  s                  8     -0.315249  1 C  py         
+     7     -0.208136  1 C  px                 1     -0.151902  1 C  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.479511D-01
+              MO Center= -4.3D-01,  6.2D-01, -6.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.538611  4 H  s                 24     -1.538744  5 H  s          
+     7     -1.223413  1 C  px                 9      0.721290  1 C  pz         
+     3     -0.264255  1 C  px                 8     -0.164945  1 C  py         
+     5      0.155550  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 4.084206D-01
+              MO Center=  2.9D-01,  1.1D+00,  7.1D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.567576  3 H  s                  9     -1.368294  1 C  pz         
+     6     -1.118853  1 C  s                  7     -0.749062  1 C  px         
+    24     -0.549159  5 H  s                 22     -0.512152  4 H  s          
+     8     -0.478368  1 C  py                 5     -0.193052  1 C  pz         
+    15     -0.171954  2 F  s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.363678D-01
+              MO Center=  4.0D-01, -1.7D+00,  3.1D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.746200  6 Cl s                 34     -1.611830  6 Cl s          
+    26     -0.415485  6 Cl s                 32     -0.305850  6 Cl py         
+     6     -0.292727  1 C  s                 36      0.282066  6 Cl py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.285686D-01
+              MO Center=  1.2D-01, -7.9D-01,  4.9D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.902737  6 Cl pz                 9      0.859037  1 C  pz         
+    37      0.799145  6 Cl pz                 7      0.363530  1 C  px         
+    19     -0.354367  3 H  s                  5     -0.339916  1 C  pz         
+    31     -0.339507  6 Cl px                20     -0.325676  3 H  s          
+    32     -0.312296  6 Cl py                35      0.300339  6 Cl px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.380782D-01
+              MO Center=  2.5D-01, -8.8D-01,  1.7D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.959283  6 Cl px                35     -0.861495  6 Cl px         
+     7     -0.686931  1 C  px                33     -0.423282  6 Cl pz         
+    37      0.381221  6 Cl pz                 3      0.298132  1 C  px         
+    23     -0.296225  5 H  s                 27     -0.280179  6 Cl px         
+     9      0.267401  1 C  pz                21      0.268596  4 H  s          
+
+ Vector   26  Occ=0.000000D+00  E= 9.223352D-01
+              MO Center=  2.4D-01, -1.1D+00,  1.6D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -1.061202  6 Cl py                32      1.044776  6 Cl py         
+    34     -0.414962  6 Cl s                 30      0.392632  6 Cl s          
+    35      0.374931  6 Cl px                31     -0.367998  6 Cl px         
+    37      0.358823  6 Cl pz                33     -0.352638  6 Cl pz         
+     8     -0.316776  1 C  py                28     -0.297417  6 Cl py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.340484D-01
+              MO Center=  3.1D-02,  1.3D-01, -1.7D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.179362  1 C  px                 3     -0.614764  1 C  px         
+     9      0.601841  1 C  pz                35     -0.565856  6 Cl px         
+    31      0.532140  6 Cl px                23      0.462190  5 H  s          
+    36     -0.419371  6 Cl py                32      0.373819  6 Cl py         
+    19     -0.278869  3 H  s                  5     -0.273665  1 C  pz         
+
+ Vector   28  Occ=0.000000D+00  E= 9.355456D-01
+              MO Center= -1.3D-01,  1.8D-01,  3.9D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.202496  1 C  pz                37     -0.632990  6 Cl pz         
+     5     -0.609796  1 C  pz                33      0.595608  6 Cl pz         
+     7     -0.517033  1 C  px                21      0.482962  4 H  s          
+    35      0.325307  6 Cl px                31     -0.296654  6 Cl px         
+     3      0.280045  1 C  px                19     -0.206722  3 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.24624154 y =   0.31271225 z =   0.49038572
+
+ moments of inertia (a.u.)
+ ------------------
+         892.552535039525          82.598540535018          -3.825248923610
+          82.598540535018          42.978880684468         -49.588312629422
+          -3.825248923610         -49.588312629422         886.150552217424
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.35   1.99  0.44  1.45  1.11  1.36
+    2 F    9     9.68   1.98  0.43  2.45  1.57  3.25
+    3 H    1     0.67   0.51  0.16
+    4 H    1     0.72   0.48  0.24
+    5 H    1     0.72   0.48  0.24
+    6 Cl  17    17.86   2.00  1.96  5.91  1.06  2.94  0.98  3.02
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.794324      0.000000      7.618574
+     1   0 1 0     -0.216846      0.000000     11.802869
+     1   0 0 1     -1.492286      0.000000     15.495630
+
+     2   2 0 0    -19.784485      0.000000     13.889753
+     2   1 1 0      1.720437      0.000000    -37.803647
+     2   1 0 1     -0.253713      0.000000      5.972069
+     2   0 2 0    -46.253484      0.000000    422.812486
+     2   0 1 1     -3.184946      0.000000     27.393230
+     2   0 0 2    -20.570360      0.000000     22.737287
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.364221   1.627007  -0.336675    0.027854   0.021380   0.054741
+   2 F      -0.022586   5.291334   1.166362    0.011819   0.014208   0.023561
+   3 H       0.469178   2.140228   1.208810   -0.046025  -0.007397  -0.081630
+   4 H       0.648642   1.378035  -2.055931   -0.002600  -0.016880   0.004730
+   5 H      -2.264886   0.977342  -0.369391    0.009396  -0.015418  -0.002217
+   6 Cl      0.656132  -2.945693   0.484408   -0.000444   0.004107   0.000816
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     5
+ neb: final energy  -595.63166560519244     
+ neb: running bead                     6
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.37847938    1.42560492   -0.40661137     2.000
+     2    0.13138764    5.38535156    1.45587802     1.720
+     3    0.36916705    2.25193448    1.06988589     1.300
+     4    0.61441129    1.28090818   -2.14566693     1.300
+     5   -2.30870199    0.88380025   -0.46288948     1.300
+     6    0.69447340   -2.75934464    0.58698829     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     19,     0 )       0
+    2 (     25,     0 )       0
+    3 (      8,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     27,     0 )       0
+ number of -cosmo- surface points =      108
+ molecular surface =    107.971 angstrom**2
+ molecular volume  =     66.906 angstrom**3
+ G(cav/disp)       =      1.400 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at      98.6s
 
 
  Loading old vectors from job with title :
@@ -44571,297 +44785,272 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 104 long, buffer is 102
-rtdb_seq_get: "cosmo:qrawe" is 104 long, buffer is 102
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.906D+04 #integrals = 1.701D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.7175053217  4.07D-02  9.73D-03     96.9
-                 2     -595.7176397804  1.23D-03  3.54D-04     97.0
-                 3     -595.7176388598  1.10D-04  4.01D-05     97.1
-                 4     -595.7176388728  1.58D-05  5.37D-06     97.2
-                 5     -595.7176388615  2.06D-06  8.95D-07     97.2
-                 6     -595.7176389706  7.90D-07  3.04D-07     97.3
+                 1     -595.6262378690  2.38D-06  9.03D-07     98.7
+                 2     -595.6262378674  4.58D-08  2.20D-08     98.8
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7176389706
- (electrostatic) solvation energy =       595.7176389706 (******** kcal/mol)
+                 sol phase energy =      -595.6262378674
+ (electrostatic) solvation energy =       595.6262378674 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.717638970639
-      One-electron energy =  -1001.545536638011
-      Two-electron energy =    318.416378133842
- Nuclear repulsion energy =     80.864495994634
-             COSMO energy =      6.547023538897
+         Total SCF energy =   -595.626237867420
+      One-electron energy =  -1001.202070058755
+      Two-electron energy =    318.576438853068
+ Nuclear repulsion energy =     80.512342354450
+             COSMO energy =      6.487050983815
 
-        Time for solution =      0.5s
+        Time for solution =      0.2s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9746
-    2  -26.0647
-    3  -11.2288
-    4  -10.3635
-    5   -7.8264
-    6   -7.8263
-    7   -7.8262
-    8   -1.4595
-    9   -0.9563
-   10   -0.9270
-   11   -0.6449
-   12   -0.6114
-   13   -0.5461
-   14   -0.5126
-   15   -0.4998
-   16   -0.3647
-   17   -0.3643
-   18   -0.3594
-   19    0.2444
-   20    0.3098
-   21    0.3589
-   22    0.3796
-   23    0.7391
-   24    0.8628
-   25    0.8655
-   26    0.8947
-   27    0.9423
-   28    0.9563
+    1 -104.0282
+    2  -25.8504
+    3  -11.2471
+    4  -10.4176
+    5   -7.8809
+    6   -7.8794
+    7   -7.8794
+    8   -1.2736
+    9   -1.0193
+   10   -0.9392
+   11   -0.6542
+   12   -0.6238
+   13   -0.4264
+   14   -0.4040
+   15   -0.4029
+   16   -0.3790
+   17   -0.3742
+   18   -0.3453
+   19    0.1093
+   20    0.3008
+   21    0.3458
+   22    0.4460
+   23    0.7329
+   24    0.8150
+   25    0.8254
+   26    0.9095
+   27    0.9340
+   28    0.9386
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.459540D+00
-              MO Center= -1.7D-01,  2.6D+00,  2.9D-01, r^2= 4.2D-01
+ Vector    8  Occ=2.000000D+00  E=-1.273582D+00
+              MO Center=  6.9D-02,  2.8D+00,  7.6D-01, r^2= 4.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.788873  2 F  s                 10     -0.248262  2 F  s          
-    11      0.237109  2 F  s          
+    15      0.820296  2 F  s                 10     -0.251927  2 F  s          
+    11      0.230336  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-9.562991D-01
-              MO Center=  1.1D-01, -5.3D-01,  7.0D-02, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-1.019257D+00
+              MO Center=  1.6D-01, -6.5D-01,  1.1D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.418278  6 Cl s                 34      0.415394  6 Cl s          
-     6      0.372753  1 C  s                 26     -0.348569  6 Cl s          
+    30      0.455133  6 Cl s                 34      0.409469  6 Cl s          
+    26     -0.369643  6 Cl s                  6      0.362234  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.269999D-01
-              MO Center=  5.4D-02, -1.2D-01,  5.0D-02, r^2= 3.2D+00
+ Vector   10  Occ=2.000000D+00  E=-9.391830D-01
+              MO Center=  1.7D-03, -1.5D-02, -2.4D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.456467  1 C  s                 34     -0.384409  6 Cl s          
-    30     -0.363270  6 Cl s                 26      0.308052  6 Cl s          
-    15     -0.170720  2 F  s                  2      0.167804  1 C  s          
-     1     -0.157361  1 C  s          
+     6      0.508302  1 C  s                 34     -0.371347  6 Cl s          
+    30     -0.338159  6 Cl s                 26      0.286430  6 Cl s          
+     2      0.194566  1 C  s                  1     -0.175149  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.448676D-01
-              MO Center= -1.5D-01,  1.5D+00,  6.5D-02, r^2= 1.5D+00
+ Vector   11  Occ=2.000000D+00  E=-6.541574D-01
+              MO Center= -1.4D-01,  9.0D-01, -5.4D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.289364  1 C  pz                 9      0.219127  1 C  pz         
-    19      0.199222  3 H  s                 17     -0.194081  2 F  py         
-    18      0.180558  2 F  pz                13     -0.171374  2 F  py         
-    14      0.167559  2 F  pz                 3      0.163690  1 C  px         
+     5      0.343468  1 C  pz                 9      0.257850  1 C  pz         
+    19      0.255181  3 H  s                  3      0.187123  1 C  px         
+     4      0.157321  1 C  py         
 
- Vector   12  Occ=2.000000D+00  E=-6.113872D-01
-              MO Center= -2.2D-01,  1.5D+00, -7.0D-02, r^2= 1.6D+00
+ Vector   12  Occ=2.000000D+00  E=-6.237657D-01
+              MO Center= -2.9D-01,  6.6D-01, -4.2D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.279295  2 F  px                 3      0.271711  1 C  px         
-     7      0.256198  1 C  px                12      0.255592  2 F  px         
-    21      0.172390  4 H  s                 23     -0.169311  5 H  s          
-    18     -0.166555  2 F  pz                 5     -0.162264  1 C  pz         
-     9     -0.153243  1 C  pz                14     -0.152394  2 F  pz         
+     3      0.348861  1 C  px                 7      0.256190  1 C  px         
+    21      0.234223  4 H  s                 23     -0.228183  5 H  s          
+     5     -0.210511  1 C  pz                22      0.163333  4 H  s          
+    24     -0.161007  5 H  s                  9     -0.156164  1 C  pz         
 
- Vector   13  Occ=2.000000D+00  E=-5.461441D-01
-              MO Center= -1.6D-01,  2.3D+00,  2.4D-01, r^2= 1.3D+00
+ Vector   13  Occ=2.000000D+00  E=-4.264385D-01
+              MO Center=  2.4D-01, -5.7D-01,  2.8D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.387089  2 F  pz                14      0.332366  2 F  pz         
-    17      0.317261  2 F  py                13      0.265026  2 F  py         
-     4     -0.198071  1 C  py                 8     -0.177552  1 C  py         
-    16      0.176412  2 F  px                12      0.152529  2 F  px         
+    32      0.463219  6 Cl py                36      0.437666  6 Cl py         
+    28     -0.220472  6 Cl py                 8     -0.176370  1 C  py         
+    17      0.166995  2 F  py         
 
- Vector   14  Occ=2.000000D+00  E=-5.125573D-01
-              MO Center= -2.2D-01,  2.0D+00,  7.6D-02, r^2= 1.6D+00
+ Vector   14  Occ=2.000000D+00  E=-4.040131D-01
+              MO Center=  3.6D-01, -1.4D+00,  3.2D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.446498  2 F  px                12      0.381410  2 F  px         
-    18     -0.250851  2 F  pz                14     -0.214175  2 F  pz         
-     3     -0.211059  1 C  px                24      0.182632  5 H  s          
-    22     -0.181184  4 H  s                 23      0.160113  5 H  s          
-    21     -0.158361  4 H  s          
+    33      0.504586  6 Cl pz                37      0.497348  6 Cl pz         
+    31      0.241313  6 Cl px                29     -0.237988  6 Cl pz         
+    35      0.237866  6 Cl px         
 
- Vector   15  Occ=2.000000D+00  E=-4.998318D-01
-              MO Center= -9.6D-02,  2.0D+00,  2.7D-01, r^2= 1.5D+00
+ Vector   15  Occ=2.000000D+00  E=-4.028538D-01
+              MO Center=  3.6D-01, -1.4D+00,  3.0D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.352541  2 F  py                18     -0.303441  2 F  pz         
-    13      0.293337  2 F  py                14     -0.260481  2 F  pz         
-    16     -0.219722  2 F  px                 5      0.212487  1 C  pz         
-    19      0.194275  3 H  s                 12     -0.187407  2 F  px         
+    31      0.507230  6 Cl px                35      0.499652  6 Cl px         
+    33     -0.254894  6 Cl pz                37     -0.251206  6 Cl pz         
+    27     -0.239051  6 Cl px         
 
- Vector   16  Occ=2.000000D+00  E=-3.646686D-01
-              MO Center=  3.1D-01, -1.7D+00,  1.5D-01, r^2= 1.3D+00
+ Vector   16  Occ=2.000000D+00  E=-3.789965D-01
+              MO Center=  6.9D-02,  2.8D+00,  7.6D-01, r^2= 5.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.564804  6 Cl pz                33      0.535507  6 Cl pz         
-    29     -0.256237  6 Cl pz         
+    16      0.554010  2 F  px                12      0.444479  2 F  px         
+    18     -0.307688  2 F  pz                14     -0.247063  2 F  pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.643441D-01
-              MO Center=  3.1D-01, -1.7D+00,  1.5D-01, r^2= 1.3D+00
+ Vector   17  Occ=2.000000D+00  E=-3.742371D-01
+              MO Center=  7.5D-02,  2.7D+00,  7.5D-01, r^2= 8.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.563307  6 Cl px                31      0.534577  6 Cl px         
-    27     -0.255730  6 Cl px         
+    18      0.482650  2 F  pz                14      0.385817  2 F  pz         
+    16      0.301308  2 F  px                20      0.251252  3 H  s          
+    17     -0.244804  2 F  py                12      0.242245  2 F  px         
+    13     -0.206024  2 F  py                 6     -0.198414  1 C  s          
 
- Vector   18  Occ=2.000000D+00  E=-3.594038D-01
-              MO Center=  3.0D-01, -1.6D+00,  1.6D-01, r^2= 1.8D+00
+ Vector   18  Occ=2.000000D+00  E=-3.453026D-01
+              MO Center=  1.1D-01,  2.0D+00,  6.6D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.574618  6 Cl py                32      0.547602  6 Cl py         
-    28     -0.261501  6 Cl py         
+    17      0.515750  2 F  py                13      0.414839  2 F  py         
+    36     -0.264832  6 Cl py                18      0.233071  2 F  pz         
+    32     -0.228059  6 Cl py                 6      0.197584  1 C  s          
+    14      0.184079  2 F  pz         
 
- Vector   19  Occ=0.000000D+00  E= 2.443585D-01
-              MO Center= -1.9D-01,  1.4D+00, -4.7D-02, r^2= 1.8D+00
+ Vector   19  Occ=0.000000D+00  E= 1.093097D-01
+              MO Center= -1.2D-01,  5.3D-01, -1.2D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.726067  1 C  py                20      0.473966  3 H  s          
-    17      0.427853  2 F  py                15     -0.398725  2 F  s          
-     4      0.374262  1 C  py                 9     -0.282951  1 C  pz         
-     7     -0.259379  1 C  px                13      0.256832  2 F  py         
-    18      0.157438  2 F  pz         
+     8      0.724406  1 C  py                 4      0.409275  1 C  py         
+    36      0.379982  6 Cl py                32      0.225844  6 Cl py         
+     7     -0.184392  1 C  px                 9     -0.153056  1 C  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.097702D-01
-              MO Center= -2.5D-01,  7.3D-01, -3.4D-01, r^2= 3.1D+00
+ Vector   20  Occ=0.000000D+00  E= 3.008273D-01
+              MO Center= -4.4D-01,  5.6D-01, -6.8D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.224887  1 C  s                 22     -1.252334  4 H  s          
-    24     -1.230453  5 H  s                 20     -0.811788  3 H  s          
-     8     -0.489282  1 C  py                 9     -0.212001  1 C  pz         
-     1     -0.160559  1 C  s          
+     6      2.092968  1 C  s                 24     -1.371927  5 H  s          
+    22     -1.362518  4 H  s                  9     -0.538872  1 C  pz         
+     7     -0.283562  1 C  px                20     -0.277023  3 H  s          
+     8     -0.222757  1 C  py         
 
- Vector   21  Occ=0.000000D+00  E= 3.589292D-01
-              MO Center= -3.8D-01,  7.4D-01, -5.1D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.457552D-01
+              MO Center= -4.4D-01,  5.7D-01, -6.9D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.480816  5 H  s                 22      1.464592  4 H  s          
-     7     -1.171465  1 C  px                 9      0.691376  1 C  pz         
-     3     -0.273290  1 C  px                 5      0.161169  1 C  pz         
-     8     -0.161563  1 C  py         
+    22      1.552459  4 H  s                 24     -1.543457  5 H  s          
+     7     -1.242698  1 C  px                 9      0.725271  1 C  pz         
+     3     -0.259121  1 C  px                 8     -0.165736  1 C  py         
+     5      0.151352  1 C  pz         
 
- Vector   22  Occ=0.000000D+00  E= 3.796471D-01
-              MO Center=  2.5D-01,  9.6D-01,  6.1D-01, r^2= 2.4D+00
+ Vector   22  Occ=0.000000D+00  E= 4.459711D-01
+              MO Center=  2.5D-01,  1.2D+00,  6.6D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.122826  3 H  s                  9     -1.297299  1 C  pz         
-     7     -0.723826  1 C  px                 6     -0.686235  1 C  s          
-    24     -0.683725  5 H  s                 22     -0.654851  4 H  s          
-     8     -0.366526  1 C  py                 5     -0.232993  1 C  pz         
-    15      0.184247  2 F  s                 17     -0.183037  2 F  py         
+    20      2.641504  3 H  s                  9     -1.325133  1 C  pz         
+     6     -1.257560  1 C  s                  7     -0.687048  1 C  px         
+     8     -0.683081  1 C  py                24     -0.474714  5 H  s          
+    22     -0.447607  4 H  s                 15     -0.291402  2 F  s          
+    17      0.258664  2 F  py                 5     -0.183555  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.391357D-01
-              MO Center=  3.0D-01, -1.7D+00,  1.5D-01, r^2= 2.5D+00
+ Vector   23  Occ=0.000000D+00  E= 7.329455D-01
+              MO Center=  4.5D-01, -1.7D+00,  3.9D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.747159  6 Cl s                 34     -1.600413  6 Cl s          
-    26     -0.419546  6 Cl s                  6     -0.348440  1 C  s          
-     4     -0.243289  1 C  py                32     -0.192170  6 Cl py         
-    36      0.190868  6 Cl py                 8      0.179106  1 C  py         
-    20      0.158955  3 H  s          
+    30      1.730236  6 Cl s                 34     -1.621762  6 Cl s          
+    26     -0.406124  6 Cl s                 32     -0.367651  6 Cl py         
+    36      0.313959  6 Cl py                 6     -0.258793  1 C  s          
 
- Vector   24  Occ=0.000000D+00  E= 8.628268D-01
-              MO Center=  1.6D-01, -1.2D+00,  8.6D-02, r^2= 3.2D+00
+ Vector   24  Occ=0.000000D+00  E= 8.149824D-01
+              MO Center=  1.8D-01, -8.4D-01,  1.4D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.108088  6 Cl pz                37     -1.017490  6 Cl pz         
-     9     -0.754624  1 C  pz                29     -0.322584  6 Cl pz         
-     5      0.266539  1 C  pz                20      0.263337  3 H  s          
-    21     -0.261207  4 H  s                 19      0.252169  3 H  s          
-    22     -0.183012  4 H  s          
+    33      0.897859  6 Cl pz                37     -0.785235  6 Cl pz         
+     9     -0.704630  1 C  pz                32      0.395425  6 Cl py         
+    36     -0.366493  6 Cl py                31      0.351599  6 Cl px         
+    19      0.341357  3 H  s                  8     -0.336101  1 C  py         
+     5      0.304946  1 C  pz                35     -0.304227  6 Cl px         
 
- Vector   25  Occ=0.000000D+00  E= 8.654731D-01
-              MO Center=  2.6D-01, -1.2D+00,  9.4D-02, r^2= 3.1D+00
+ Vector   25  Occ=0.000000D+00  E= 8.253934D-01
+              MO Center=  2.7D-01, -9.2D-01,  2.2D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.112887  6 Cl px                35     -1.024566  6 Cl px         
-     7     -0.636167  1 C  px                27     -0.323747  6 Cl px         
-    23     -0.282943  5 H  s                  3      0.232870  1 C  px         
-    32      0.213717  6 Cl py                24     -0.197619  5 H  s          
-    36     -0.195275  6 Cl py                20      0.171103  3 H  s          
+    31      0.969574  6 Cl px                35     -0.868077  6 Cl px         
+     7     -0.595798  1 C  px                33     -0.452232  6 Cl pz         
+    37      0.407357  6 Cl pz                27     -0.282700  6 Cl px         
+     3      0.275389  1 C  px                23     -0.272525  5 H  s          
+     9      0.260417  1 C  pz                21      0.255216  4 H  s          
 
- Vector   26  Occ=0.000000D+00  E= 8.946899D-01
-              MO Center=  2.1D-01, -1.1D+00,  1.1D-01, r^2= 3.0D+00
+ Vector   26  Occ=0.000000D+00  E= 9.094969D-01
+              MO Center=  1.6D-01, -7.7D-01,  9.7D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.066663  6 Cl py                36     -0.955723  6 Cl py         
-     4     -0.408537  1 C  py                28     -0.311355  6 Cl py         
-     6     -0.306945  1 C  s                  8      0.301112  1 C  py         
-    31     -0.234968  6 Cl px                35      0.213373  6 Cl px         
-    19      0.168202  3 H  s                 23      0.152759  5 H  s          
+    36      1.156507  6 Cl py                32     -0.989391  6 Cl py         
+    34      0.721795  6 Cl s                  8      0.613840  1 C  py         
+    30     -0.595848  6 Cl s                 35     -0.376139  6 Cl px         
+    37     -0.377395  6 Cl pz                33      0.338073  6 Cl pz         
+    31      0.332932  6 Cl px                28      0.276518  6 Cl py         
 
- Vector   27  Occ=0.000000D+00  E= 9.422875D-01
-              MO Center= -1.5D-01,  5.0D-01, -1.9D-01, r^2= 3.4D+00
+ Vector   27  Occ=0.000000D+00  E= 9.340075D-01
+              MO Center=  1.3D-02,  2.9D-01,  1.7D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.174292  1 C  pz                 7      0.739707  1 C  px         
-     5     -0.593501  1 C  pz                33      0.469849  6 Cl pz         
-    37     -0.471724  6 Cl pz                19     -0.442224  3 H  s          
-     3     -0.392564  1 C  px                23      0.286636  5 H  s          
-    31      0.264366  6 Cl px                35     -0.265421  6 Cl px         
+     7      1.217697  1 C  px                 3     -0.629399  1 C  px         
+    35     -0.629494  6 Cl px                 9     -0.544249  1 C  pz         
+    31      0.545386  6 Cl px                23      0.446874  5 H  s          
+    21     -0.392813  4 H  s                 37      0.298164  6 Cl pz         
+     5      0.287235  1 C  pz                33     -0.259650  6 Cl pz         
 
- Vector   28  Occ=0.000000D+00  E= 9.562832D-01
-              MO Center= -7.1D-02,  7.2D-01,  4.2D-02, r^2= 3.1D+00
+ Vector   28  Occ=0.000000D+00  E= 9.386344D-01
+              MO Center= -1.1D-01,  4.5D-02, -1.6D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.067227  1 C  px                 9     -0.696539  1 C  pz         
-     3     -0.601877  1 C  px                21     -0.464588  4 H  s          
-    23      0.437983  5 H  s                 35     -0.426731  6 Cl px         
-    31      0.416749  6 Cl px                 5      0.390464  1 C  pz         
-    37      0.283720  6 Cl pz                33     -0.278192  6 Cl pz         
+     9      1.291266  1 C  pz                37     -0.658807  6 Cl pz         
+     5     -0.639291  1 C  pz                33      0.581552  6 Cl pz         
+     7      0.563528  1 C  px                19     -0.405445  3 H  s          
+     8      0.356873  1 C  py                 3     -0.292700  1 C  px         
+    20     -0.280324  3 H  s                 36     -0.277888  6 Cl py         
 
 
  center of mass
  --------------
- x =   0.13845446 y =   0.15384631 z =   0.27250684
+ x =   0.30299502 y =   0.39687097 z =   0.60523515
 
  moments of inertia (a.u.)
  ------------------
-         926.322354744710         107.272040192280          -0.514834938215
-         107.272040192280          30.080832451825         -15.493203818344
-          -0.514834938215         -15.493203818344         935.214392016047
+         873.356251388479          68.764100573858          -7.230511950668
+          68.764100573858          53.506866664655         -68.034546728552
+          -7.230511950668         -68.034546728552         856.785431739695
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.29   1.99  0.39  1.50  1.07  1.33
-    2 F    9     9.47   1.98  0.44  2.43  1.55  3.06
-    3 H    1     0.74   0.52  0.22
-    4 H    1     0.77   0.48  0.29
-    5 H    1     0.76   0.48  0.29
-    6 Cl  17    17.97   2.00  1.96  5.91  1.04  2.94  1.00  3.13
+    1 C    6     6.41   1.99  0.44  1.46  1.15  1.37
+    2 F    9     9.79   1.98  0.42  2.47  1.58  3.34
+    3 H    1     0.66   0.49  0.16
+    4 H    1     0.71   0.48  0.23
+    5 H    1     0.71   0.48  0.23
+    6 Cl  17    17.72   2.00  1.96  5.91  1.07  2.94  0.96  2.89
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -44870,19 +45059,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.555807      0.000000      4.250246
-     1   0 1 0      1.728908      0.000000      6.679588
-     1   0 0 1     -0.634576      0.000000      8.658044
+     1   1 0 0     -0.883202      0.000000      9.392537
+     1   0 1 0     -1.497582      0.000000     14.529577
+     1   0 0 1     -1.934600      0.000000     19.103364
 
-     2   2 0 0    -20.322407      0.000000     12.985022
-     2   1 1 0      2.616135      0.000000    -51.264135
-     2   1 0 1     -0.040612      0.000000      1.600540
-     2   0 2 0    -41.406719      0.000000    444.471422
-     2   0 1 1     -0.325570      0.000000      7.959509
-     2   0 0 2    -20.115747      0.000000     10.459445
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -19.609023      0.000000     15.057721
+     2   1 1 0      0.706170      0.000000    -29.868296
+     2   1 0 1     -0.472650      0.000000      9.720254
+     2   0 2 0    -48.133102      0.000000    410.142945
+     2   0 1 1     -5.445824      0.000000     38.802590
+     2   0 0 2    -21.280901      0.000000     31.888472
 
                               NWChem Gradients Module
                               -----------------------
@@ -44899,42 +45085,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.328131   2.059656  -0.171580    0.012745  -0.055172   0.005077
-   2 F      -0.320102   5.043911   0.591110    0.019296   0.044104   0.043873
-   3 H       0.654755   1.895749   1.456698   -0.028371   0.042933  -0.038429
-   4 H       0.703615   1.575948  -1.875432   -0.002121  -0.022323  -0.006274
-   5 H      -2.170972   1.170377  -0.196308   -0.000413  -0.019864  -0.004592
-   6 Cl      0.583091  -3.277389   0.293093   -0.001137   0.010321   0.000345
+   1 C      -0.378479   1.425605  -0.406611    0.021522   0.069836   0.054833
+   2 F       0.131388   5.385352   1.455878    0.003454   0.002922   0.006317
+   3 H       0.369167   2.251934   1.069886   -0.034444  -0.042080  -0.070311
+   4 H       0.614411   1.280908  -2.145667   -0.001799  -0.011855   0.006512
+   5 H      -2.308702   0.883800  -0.462889    0.009599  -0.010965   0.000378
+   6 Cl      0.694473  -2.759345   0.586988    0.001667  -0.007857   0.002271
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
- neb: finished bead                     3
- neb: final energy  -595.71763897063852     
- neb: running bead                     4
+ neb: finished bead                     6
+ neb: final energy  -595.62623786742040     
+ neb: running bead                     7
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.41265405    1.27251822   -0.49709711     2.000
+     2    0.29301251    5.46901946    1.75436998     1.720
+     3    0.26412100    2.34083451    0.91845696     1.300
+     4    0.58126682    1.17410116   -2.23795090     1.300
+     5   -2.35328405    0.78290769   -0.56285852     1.300
+     6    0.74979664   -2.57112659    0.72266249     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     19,     0 )       0
+    2 (     27,     0 )       0
+    3 (      8,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     27,     0 )       0
+ number of -cosmo- surface points =      110
+ molecular surface =    104.635 angstrom**2
+ molecular volume  =     64.795 angstrom**3
+ G(cav/disp)       =      1.383 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -44943,31 +45155,861 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at      99.0s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at      99.0s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.6348442125  2.94D-06  9.50D-07     99.0
+                 2     -595.6348442128  2.12D-07  1.22D-07     99.2
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.6348442128
+ (electrostatic) solvation energy =       595.6348442128 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.634844212759
+      One-electron energy =  -1001.754908790572
+      Two-electron energy =    318.828432544382
+ Nuclear repulsion energy =     80.827562513604
+             COSMO energy =      6.464069519826
+
+        Time for solution =      0.2s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0484
+    2  -25.8221
+    3  -11.2362
+    4  -10.4384
+    5   -7.9018
+    6   -7.8998
+    7   -7.8997
+    8   -1.2499
+    9   -1.0394
+   10   -0.9333
+   11   -0.6376
+   12   -0.6193
+   13   -0.4398
+   14   -0.4177
+   15   -0.4168
+   16   -0.3574
+   17   -0.3551
+   18   -0.3362
+   19    0.1157
+   20    0.3044
+   21    0.3473
+   22    0.4774
+   23    0.7298
+   24    0.8097
+   25    0.8182
+   26    0.8896
+   27    0.9373
+   28    0.9428
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.249925D+00
+              MO Center=  1.5D-01,  2.9D+00,  9.2D-01, r^2= 3.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.823406  2 F  s                 10     -0.252405  2 F  s          
+    11      0.229463  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.039389D+00
+              MO Center=  2.1D-01, -7.4D-01,  1.8D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.483500  6 Cl s                 34      0.423838  6 Cl s          
+    26     -0.390335  6 Cl s                  6      0.335225  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.333227D-01
+              MO Center= -5.6D-02,  1.2D-01, -8.9D-02, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.550239  1 C  s                 34     -0.343037  6 Cl s          
+    30     -0.307722  6 Cl s                 26      0.259207  6 Cl s          
+     2      0.196751  1 C  s                  1     -0.183539  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.376097D-01
+              MO Center= -1.6D-01,  8.3D-01, -8.7D-02, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.322574  1 C  pz                 9      0.257009  1 C  pz         
+    19      0.251783  3 H  s                  4      0.190392  1 C  py         
+     3      0.181789  1 C  px         
+
+ Vector   12  Occ=2.000000D+00  E=-6.193431D-01
+              MO Center= -2.9D-01,  5.7D-01, -4.6D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.340531  1 C  px                 7      0.251429  1 C  px         
+    21      0.235437  4 H  s                 23     -0.221863  5 H  s          
+     5     -0.215317  1 C  pz                 9     -0.167564  1 C  pz         
+    22      0.161113  4 H  s                 24     -0.161346  5 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-4.397854D-01
+              MO Center=  2.7D-01, -8.2D-01,  2.8D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.476482  6 Cl py                36      0.435695  6 Cl py         
+    28     -0.226343  6 Cl py                 8     -0.175837  1 C  py         
+
+ Vector   14  Occ=2.000000D+00  E=-4.176856D-01
+              MO Center=  3.9D-01, -1.3D+00,  3.8D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.497225  6 Cl pz                37      0.476159  6 Cl pz         
+    31      0.245407  6 Cl px                35      0.235155  6 Cl px         
+    29     -0.233052  6 Cl pz                32      0.161233  6 Cl py         
+    36      0.152730  6 Cl py         
+
+ Vector   15  Occ=2.000000D+00  E=-4.167964D-01
+              MO Center=  3.8D-01, -1.3D+00,  3.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.509666  6 Cl px                35      0.487810  6 Cl px         
+    33     -0.269121  6 Cl pz                37     -0.258613  6 Cl pz         
+    27     -0.238707  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.574145D-01
+              MO Center=  1.5D-01,  2.9D+00,  9.3D-01, r^2= 4.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.569824  2 F  px                12      0.452740  2 F  px         
+    18     -0.289854  2 F  pz                14     -0.230616  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.551323D-01
+              MO Center=  1.6D-01,  2.8D+00,  9.2D-01, r^2= 6.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.526560  2 F  pz                14      0.415680  2 F  pz         
+    16      0.293172  2 F  px                12      0.232412  2 F  px         
+    17     -0.205268  2 F  py                13     -0.171063  2 F  py         
+    20      0.168447  3 H  s          
+
+ Vector   18  Occ=2.000000D+00  E=-3.362246D-01
+              MO Center=  1.5D-01,  2.5D+00,  8.4D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.550198  2 F  py                13      0.447097  2 F  py         
+     6      0.284134  1 C  s                 20     -0.261731  3 H  s          
+    18      0.210705  2 F  pz                 9      0.179683  1 C  pz         
+    14      0.169672  2 F  pz                36     -0.153125  6 Cl py         
+
+ Vector   19  Occ=0.000000D+00  E= 1.156949D-01
+              MO Center= -8.7D-02,  2.7D-01, -1.2D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.755079  1 C  py                36      0.472955  6 Cl py         
+     4      0.373430  1 C  py                 6     -0.265828  1 C  s          
+    32      0.251740  6 Cl py                34      0.222581  6 Cl s          
+     7     -0.213424  1 C  px                 9     -0.209999  1 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 3.044269D-01
+              MO Center= -4.9D-01,  5.0D-01, -7.2D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.072475  1 C  s                 24     -1.398593  5 H  s          
+    22     -1.354433  4 H  s                  9     -0.580242  1 C  pz         
+     7     -0.324616  1 C  px                20     -0.221918  3 H  s          
+     8     -0.176934  1 C  py         
+
+ Vector   21  Occ=0.000000D+00  E= 3.472875D-01
+              MO Center= -4.4D-01,  5.2D-01, -7.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.576356  4 H  s                 24     -1.541213  5 H  s          
+     7     -1.263723  1 C  px                 9      0.736628  1 C  pz         
+     3     -0.252993  1 C  px                 8     -0.162314  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 4.773770D-01
+              MO Center=  1.8D-01,  1.2D+00,  5.5D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.557276  3 H  s                  6     -1.235346  1 C  s          
+     9     -1.227758  1 C  pz                 8     -0.830700  1 C  py         
+     7     -0.603911  1 C  px                24     -0.422125  5 H  s          
+    22     -0.396322  4 H  s                 15     -0.329856  2 F  s          
+    17      0.312821  2 F  py                 5     -0.183065  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.297533D-01
+              MO Center=  5.0D-01, -1.7D+00,  4.8D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.714365  6 Cl s                 34     -1.634372  6 Cl s          
+    32     -0.405688  6 Cl py                26     -0.397209  6 Cl s          
+    36      0.323034  6 Cl py                 6     -0.241547  1 C  s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.096732D-01
+              MO Center=  2.3D-01, -8.8D-01,  2.4D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.927410  6 Cl pz                37     -0.811879  6 Cl pz         
+     9     -0.558457  1 C  pz                32      0.464285  6 Cl py         
+    36     -0.440958  6 Cl py                 8     -0.343153  1 C  py         
+    19      0.313306  3 H  s                 31      0.296011  6 Cl px         
+    29     -0.270696  6 Cl pz                 5      0.268684  1 C  pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.182006D-01
+              MO Center=  3.1D-01, -9.7D-01,  2.8D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.011746  6 Cl px                35     -0.909965  6 Cl px         
+     7     -0.490724  1 C  px                33     -0.425864  6 Cl pz         
+    37      0.389444  6 Cl pz                27     -0.294058  6 Cl px         
+    23     -0.248590  5 H  s                  3      0.236338  1 C  px         
+    21      0.220239  4 H  s                 32      0.212001  6 Cl py         
+
+ Vector   26  Occ=0.000000D+00  E= 8.895708D-01
+              MO Center=  1.2D-01, -5.8D-01,  9.4D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.154826  6 Cl py                34      0.912505  6 Cl s          
+    32     -0.883638  6 Cl py                 8      0.796892  1 C  py         
+    30     -0.687561  6 Cl s                 37     -0.495079  6 Cl pz         
+    35     -0.435753  6 Cl px                33      0.403523  6 Cl pz         
+    31      0.353381  6 Cl px                 4     -0.349403  1 C  py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.372603D-01
+              MO Center= -1.0D-01,  3.1D-01,  2.8D-02, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.040129  1 C  px                 9     -0.950840  1 C  pz         
+     3     -0.524253  1 C  px                35     -0.506942  6 Cl px         
+     5      0.489800  1 C  pz                21     -0.480122  4 H  s          
+    37      0.460892  6 Cl pz                31      0.400341  6 Cl px         
+    23      0.373517  5 H  s                 33     -0.375070  6 Cl pz         
+
+ Vector   28  Occ=0.000000D+00  E= 9.428448D-01
+              MO Center= -5.1D-02,  1.2D-01, -2.5D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.041103  1 C  pz                 7      0.915033  1 C  px         
+     8      0.550069  1 C  py                 5     -0.527336  1 C  pz         
+    37     -0.495719  6 Cl pz                 3     -0.471217  1 C  px         
+    19     -0.407610  3 H  s                 33      0.404306  6 Cl pz         
+    35     -0.405207  6 Cl px                23      0.354507  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.36692977 y =   0.48694911 z =   0.73544164
+
+ moments of inertia (a.u.)
+ ------------------
+         858.618486567164          56.143180497294         -12.826455066876
+          56.143180497294          68.639940528018         -84.086128713290
+         -12.826455066876         -84.086128713290         830.052968558207
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.50   1.99  0.42  1.48  1.19  1.42
+    2 F    9     9.83   1.98  0.42  2.47  1.58  3.38
+    3 H    1     0.66   0.47  0.19
+    4 H    1     0.71   0.48  0.23
+    5 H    1     0.72   0.48  0.24
+    6 Cl  17    17.59   2.00  1.96  5.91  1.08  2.95  0.94  2.76
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.968504      0.000000     11.399835
+     1   0 1 0     -2.389096      0.000000     17.444976
+     1   0 0 1     -2.306014      0.000000     23.209657
+
+     2   2 0 0    -19.609796      0.000000     17.297299
+     2   1 1 0     -0.307477      0.000000    -22.042889
+     2   1 0 1     -0.817427      0.000000     15.334998
+     2   0 2 0    -48.789705      0.000000    398.760108
+     2   0 1 1     -7.409271      0.000000     50.051505
+     2   0 0 2    -22.208978      0.000000     44.229855
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.412654   1.272518  -0.497097    0.124855   0.053552   0.010828
+   2 F       0.293013   5.469019   1.754370   -0.000460   0.003867   0.000704
+   3 H       0.264121   2.340835   0.918457   -0.019971  -0.050272  -0.046918
+   4 H       0.581267   1.174101  -2.237951   -0.036929  -0.000003   0.017164
+   5 H      -2.353284   0.782908  -0.562859    0.010698  -0.006510   0.002638
+   6 Cl      0.749797  -2.571127   0.722662   -0.078192  -0.000635   0.015583
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     7
+ neb: final energy  -595.63484421275939     
+ neb: running bead                     8
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.35121019    1.84264036   -0.26510127     2.000
-     2   -0.16915135    5.16061334    0.88083813     1.720
-     3    0.57323822    2.00795649    1.35150302     1.300
-     4    0.67406655    1.47959316   -1.97945221     1.300
-     5   -2.23027741    1.07637742   -0.29105913     1.300
-     6    0.62559069   -3.09892934    0.40085241     2.050
+     1   -0.42219858    1.11297740   -0.55639327     2.000
+     2    0.46031239    5.55551196    2.06080203     1.720
+     3    0.15958854    2.41292084    0.76293229     1.300
+     4    0.52842158    1.08101930   -2.33139078     1.300
+     5   -2.39149019    0.68028289   -0.66568631     1.300
+     6    0.78762348   -2.37445815    0.82731877     2.050
  number of segments per atom =         32
- number of   points per atom =        640
+ number of   points per atom =         32
  atom (   nspa,  nppa )
  ----------------------
-    1 (     18,   176 )     176
-    2 (     24,   404 )     404
-    3 (      8,    93 )      93
-    4 (     11,   146 )     146
-    5 (     14,   140 )     140
-    6 (     28,   486 )     486
- number of -cosmo- surface points =      103
- molecular surface =     89.970 angstrom**2
- molecular volume  =     55.523 angstrom**3
- G(cav/disp)       =      1.310 kcal/mol
+    1 (     18,     0 )       0
+    2 (     29,     0 )       0
+    3 (      7,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     25,     0 )       0
+ number of -cosmo- surface points =      108
+ molecular surface =    103.804 angstrom**2
+ molecular volume  =     64.098 angstrom**3
+ G(cav/disp)       =      1.379 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at      99.4s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at      99.4s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.6454660726  1.47D-06  6.28D-07     99.4
+                 2     -595.6454660728  8.07D-08  2.89D-08     99.5
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.6454660728
+ (electrostatic) solvation energy =       595.6454660728 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.645466072804
+      One-electron energy =  -1002.906012334705
+      Two-electron energy =    319.323846944692
+ Nuclear repulsion energy =     81.477416715206
+             COSMO energy =      6.459282602004
+
+        Time for solution =      0.1s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0660
+    2  -25.8125
+    3  -11.2271
+    4  -10.4570
+    5   -7.9206
+    6   -7.9179
+    7   -7.9179
+    8   -1.2394
+    9   -1.0629
+   10   -0.9252
+   11   -0.6233
+   12   -0.6110
+   13   -0.4625
+   14   -0.4292
+   15   -0.4273
+   16   -0.3491
+   17   -0.3484
+   18   -0.3318
+   19    0.1363
+   20    0.3052
+   21    0.3446
+   22    0.4854
+   23    0.7288
+   24    0.8067
+   25    0.8124
+   26    0.8735
+   27    0.9418
+   28    0.9500
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.239439D+00
+              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 3.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.825714  2 F  s                 10     -0.252876  2 F  s          
+    11      0.229630  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.062946D+00
+              MO Center=  2.3D-01, -7.4D-01,  2.2D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.497260  6 Cl s                 34      0.418270  6 Cl s          
+    26     -0.398299  6 Cl s                  6      0.326679  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.251685D-01
+              MO Center= -7.9D-02,  1.5D-01, -1.3D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.572520  1 C  s                 34     -0.335564  6 Cl s          
+    30     -0.296791  6 Cl s                 26      0.247720  6 Cl s          
+     2      0.190589  1 C  s                  1     -0.185291  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.232945D-01
+              MO Center= -1.5D-01,  7.4D-01, -1.3D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.310712  1 C  pz                 9      0.256618  1 C  pz         
+    19      0.247438  3 H  s                  4      0.212263  1 C  py         
+     8      0.174776  1 C  py                 3      0.153686  1 C  px         
+
+ Vector   12  Occ=2.000000D+00  E=-6.109710D-01
+              MO Center= -3.1D-01,  4.7D-01, -4.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.337545  1 C  px                 7      0.263419  1 C  px         
+    21      0.224810  4 H  s                 23     -0.221129  5 H  s          
+     5     -0.198408  1 C  pz                22      0.162060  4 H  s          
+    24     -0.162052  5 H  s                  9     -0.155985  1 C  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-4.625395D-01
+              MO Center=  2.6D-01, -7.7D-01,  2.7D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.457971  6 Cl py                36      0.388950  6 Cl py         
+    28     -0.216765  6 Cl py                 8     -0.190825  1 C  py         
+     4     -0.169760  1 C  py         
+
+ Vector   14  Occ=2.000000D+00  E=-4.291515D-01
+              MO Center=  4.0D-01, -1.2D+00,  4.3D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.472379  6 Cl pz                37      0.439668  6 Cl pz         
+    31      0.256531  6 Cl px                35      0.239207  6 Cl px         
+    32      0.224588  6 Cl py                29     -0.219999  6 Cl pz         
+    36      0.209485  6 Cl py         
+
+ Vector   15  Occ=2.000000D+00  E=-4.273460D-01
+              MO Center=  3.9D-01, -1.2D+00,  4.0D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.500301  6 Cl px                35      0.466853  6 Cl px         
+    33     -0.296718  6 Cl pz                37     -0.276135  6 Cl pz         
+    27     -0.232834  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.490750D-01
+              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.587457  2 F  px                12      0.465788  2 F  px         
+    18     -0.260419  2 F  pz                14     -0.206741  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.483571D-01
+              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.536194  2 F  pz                14      0.423836  2 F  pz         
+    16      0.258647  2 F  px                17     -0.244423  2 F  py         
+    12      0.204688  2 F  px                13     -0.197011  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.318312D-01
+              MO Center=  2.2D-01,  2.7D+00,  1.0D+00, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.543393  2 F  py                13      0.443319  2 F  py         
+    20     -0.329188  3 H  s                  6      0.311902  1 C  s          
+    18      0.228292  2 F  pz                14      0.186689  2 F  pz         
+     9      0.181727  1 C  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 1.363353D-01
+              MO Center= -3.2D-02,  3.9D-02, -7.7D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.771704  1 C  py                36      0.576565  6 Cl py         
+     6     -0.504067  1 C  s                  4      0.335492  1 C  py         
+    34      0.334394  6 Cl s                  9     -0.273630  1 C  pz         
+    32      0.268902  6 Cl py                 7     -0.258254  1 C  px         
+    37     -0.224675  6 Cl pz                35     -0.195578  6 Cl px         
+
+ Vector   20  Occ=0.000000D+00  E= 3.051945D-01
+              MO Center= -5.3D-01,  4.5D-01, -7.6D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.030169  1 C  s                 24     -1.416964  5 H  s          
+    22     -1.338018  4 H  s                  9     -0.634014  1 C  pz         
+     7     -0.392001  1 C  px                20     -0.187111  3 H  s          
+    30      0.159419  6 Cl s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.445736D-01
+              MO Center= -4.4D-01,  4.7D-01, -8.0D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.577399  4 H  s                 24     -1.490587  5 H  s          
+     7     -1.246429  1 C  px                 9      0.742558  1 C  pz         
+     3     -0.246633  1 C  px                 8     -0.169152  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 4.854065D-01
+              MO Center=  1.1D-01,  1.2D+00,  4.3D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.392190  3 H  s                  6     -1.157420  1 C  s          
+     9     -1.089329  1 C  pz                 8     -0.916861  1 C  py         
+     7     -0.501209  1 C  px                24     -0.367111  5 H  s          
+    22     -0.359541  4 H  s                 15     -0.298054  2 F  s          
+    17      0.298201  2 F  py                 5     -0.181894  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.288436D-01
+              MO Center=  5.3D-01, -1.6D+00,  5.7D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.696180  6 Cl s                 34     -1.658226  6 Cl s          
+    32     -0.435788  6 Cl py                26     -0.386605  6 Cl s          
+    36      0.313908  6 Cl py                 6     -0.205432  1 C  s          
+     8     -0.191029  1 C  py                33      0.183800  6 Cl pz         
+    31      0.156611  6 Cl px         
+
+ Vector   24  Occ=0.000000D+00  E= 8.067432D-01
+              MO Center=  3.0D-01, -9.2D-01,  3.3D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.901192  6 Cl pz                37     -0.791433  6 Cl pz         
+    32      0.573811  6 Cl py                36     -0.559553  6 Cl py         
+     9     -0.373095  1 C  pz                31      0.336308  6 Cl px         
+     8     -0.329204  1 C  py                35     -0.286863  6 Cl px         
+    19      0.284401  3 H  s                 29     -0.261844  6 Cl pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.123511D-01
+              MO Center=  3.4D-01, -9.7D-01,  3.4D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.015890  6 Cl px                35     -0.922471  6 Cl px         
+    33     -0.487438  6 Cl pz                37      0.447063  6 Cl pz         
+     7     -0.368324  1 C  px                27     -0.294110  6 Cl px         
+    23     -0.222234  5 H  s                 21      0.213860  4 H  s          
+     3      0.205934  1 C  px                 9      0.182632  1 C  pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.734697D-01
+              MO Center=  1.5D-01, -5.8D-01,  1.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.185201  6 Cl py                34      1.137451  6 Cl s          
+     8      0.933601  1 C  py                32     -0.811311  6 Cl py         
+    30     -0.788598  6 Cl s                 37     -0.631361  6 Cl pz         
+    35     -0.522866  6 Cl px                33      0.470470  6 Cl pz         
+    31      0.383659  6 Cl px                 4     -0.364527  1 C  py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.418083D-01
+              MO Center= -6.1D-02,  3.4D-01, -3.9D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.235923  1 C  px                 9     -0.716508  1 C  pz         
+     3     -0.637136  1 C  px                35     -0.568222  6 Cl px         
+    23      0.455883  5 H  s                 21     -0.453578  4 H  s          
+    31      0.406720  6 Cl px                 5      0.366111  1 C  pz         
+    37      0.345487  6 Cl pz                33     -0.251306  6 Cl pz         
+
+ Vector   28  Occ=0.000000D+00  E= 9.499545D-01
+              MO Center= -1.4D-01,  1.2D-01, -2.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.244715  1 C  pz                 8      0.651075  1 C  py         
+     7      0.647235  1 C  px                 5     -0.621961  1 C  pz         
+    37     -0.514867  6 Cl pz                19     -0.448737  3 H  s          
+    36     -0.432972  6 Cl py                33      0.370178  6 Cl pz         
+     3     -0.332498  1 C  px                32      0.314111  6 Cl py         
+
+
+ center of mass
+ --------------
+ x =   0.42765594 y =   0.58089522 z =   0.85741933
+
+ moments of inertia (a.u.)
+ ------------------
+         846.738997842517          40.267452815593         -18.815275049320
+          40.267452815593          85.436176407815        -105.880686376315
+         -18.815275049320        -105.880686376315         803.924559696114
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.61   1.99  0.39  1.50  1.22  1.51
+    2 F    9     9.84   1.98  0.42  2.47  1.58  3.39
+    3 H    1     0.67   0.46  0.21
+    4 H    1     0.72   0.48  0.24
+    5 H    1     0.72   0.48  0.24
+    6 Cl  17    17.44   2.00  1.96  5.91  1.10  2.96  0.91  2.61
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -1.039890      0.000000     13.295739
+     1   0 1 0     -3.131781      0.000000     20.485907
+     1   0 0 1     -2.556472      0.000000     27.039133
+
+     2   2 0 0    -19.668447      0.000000     19.546383
+     2   1 1 0     -1.397554      0.000000    -12.267570
+     2   1 0 1     -1.175362      0.000000     21.506212
+     2   0 2 0    -49.001248      0.000000    388.506181
+     2   0 1 1     -9.276900      0.000000     64.796161
+     2   0 0 2    -23.271645      0.000000     58.175931
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.422199   1.112977  -0.556393    0.007369   0.060301   0.020371
+   2 F       0.460312   5.555512   2.060802   -0.002968   0.005250  -0.001014
+   3 H       0.159589   2.412921   0.762932   -0.009955  -0.042803  -0.029365
+   4 H       0.528422   1.081019  -2.331391   -0.000984  -0.003906   0.005265
+   5 H      -2.391490   0.680283  -0.665686    0.003957  -0.004822   0.001660
+   6 Cl      0.787623  -2.374458   0.827319    0.002582  -0.014018   0.003082
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     8
+ neb: final energy  -595.64546607280386     
+ neb: running bead                     9
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.45763921    0.99912522   -0.63617211     2.000
+     2    0.62133041    5.64223011    2.36509175     1.720
+     3    0.06053633    2.47176730    0.61073111     1.300
+     4    0.49330470    0.95920440   -2.42339740     1.300
+     5   -2.43304683    0.57671474   -0.76824633     1.300
+     6    0.83777127   -2.18078882    0.94957460     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     20,     0 )       0
+    2 (     29,     0 )       0
+    3 (      7,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      111
+ molecular surface =    105.282 angstrom**2
+ molecular volume  =     64.800 angstrom**3
+ G(cav/disp)       =      1.386 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
  ...... end of -cosmo- initialization ......
 
 
@@ -45025,286 +46067,274 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.919D+04 #integrals = 1.732D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6671058028  1.94D-02  5.93D-03     97.9
-                 2     -595.6671378237  3.57D-04  2.00D-04     97.9
-                 3     -595.6671373914  5.12D-05  2.26D-05     98.0
-                 4     -595.6671373415  5.01D-06  1.83D-06     98.1
-                 5     -595.6671372461  6.42D-07  3.38D-07     98.2
+                 1     -595.6511572102  7.03D-07  3.18D-07     99.7
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6671372461
- (electrostatic) solvation energy =       595.6671372461 (******** kcal/mol)
+                 sol phase energy =      -595.6511572102
+ (electrostatic) solvation energy =       595.6511572102 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.667137246064
-      One-electron energy =  -1000.647287475338
-      Two-electron energy =    318.157555882151
- Nuclear repulsion energy =     80.305991643166
-             COSMO energy =      6.516602703957
+         Total SCF energy =   -595.651157210178
+      One-electron energy =  -1003.311143049087
+      Two-electron energy =    319.451589672551
+ Nuclear repulsion energy =     81.707362669843
+             COSMO energy =      6.501033496515
 
-        Time for solution =      0.4s
+        Time for solution =      0.0s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9816
-    2  -25.9999
-    3  -11.2426
-    4  -10.3706
-    5   -7.8335
-    6   -7.8331
-    7   -7.8331
-    8   -1.3909
-    9   -0.9706
-   10   -0.9298
-   11   -0.6480
-   12   -0.6062
-   13   -0.4851
-   14   -0.4849
-   15   -0.4577
-   16   -0.3700
-   17   -0.3695
-   18   -0.3591
-   19    0.1681
-   20    0.3056
-   21    0.3532
-   22    0.3828
-   23    0.7403
-   24    0.8502
-   25    0.8549
-   26    0.9170
-   27    0.9401
-   28    0.9462
+    1 -104.0757
+    2  -25.8102
+    3  -11.2266
+    4  -10.4680
+    5   -7.9317
+    6   -7.9285
+    7   -7.9285
+    8   -1.2360
+    9   -1.0810
+   10   -0.9197
+   11   -0.6151
+   12   -0.6092
+   13   -0.4803
+   14   -0.4350
+   15   -0.4335
+   16   -0.3468
+   17   -0.3466
+   18   -0.3316
+   19    0.1524
+   20    0.3055
+   21    0.3419
+   22    0.4535
+   23    0.7281
+   24    0.8065
+   25    0.8089
+   26    0.8648
+   27    0.9451
+   28    0.9561
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.390928D+00
-              MO Center= -9.0D-02,  2.7D+00,  4.5D-01, r^2= 4.1D-01
+ Vector    8  Occ=2.000000D+00  E=-1.235975D+00
+              MO Center=  3.3D-01,  3.0D+00,  1.2D+00, r^2= 3.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.802679  2 F  s                 10     -0.250630  2 F  s          
-    11      0.237524  2 F  s          
+    15      0.828937  2 F  s                 10     -0.253324  2 F  s          
+    11      0.229590  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-9.705899D-01
-              MO Center=  8.7D-02, -3.6D-01,  5.5D-02, r^2= 2.6D+00
+ Vector    9  Occ=2.000000D+00  E=-1.080951D+00
+              MO Center=  2.5D-01, -6.8D-01,  2.6D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.403602  1 C  s                 30      0.395312  6 Cl s          
-    34      0.381338  6 Cl s                 26     -0.326915  6 Cl s          
-     2      0.157768  1 C  s          
+    30      0.501365  6 Cl s                 34      0.407844  6 Cl s          
+    26     -0.399507  6 Cl s                  6      0.326022  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.297963D-01
-              MO Center=  8.7D-02, -3.2D-01,  6.0D-02, r^2= 2.9D+00
+ Vector   10  Occ=2.000000D+00  E=-9.196848D-01
+              MO Center= -9.5D-02,  1.4D-01, -1.6D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.435004  1 C  s                 34     -0.417191  6 Cl s          
-    30     -0.389913  6 Cl s                 26      0.331388  6 Cl s          
-     2      0.167873  1 C  s                  1     -0.152370  1 C  s          
+     6      0.579693  1 C  s                 34     -0.339241  6 Cl s          
+    30     -0.296403  6 Cl s                 26      0.245795  6 Cl s          
+     1     -0.184450  1 C  s                  2      0.185227  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.479797D-01
-              MO Center= -1.2D-01,  1.2D+00,  2.3D-02, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-6.151487D-01
+              MO Center= -1.8D-01,  6.6D-01, -1.5D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.333786  1 C  pz                19      0.240562  3 H  s          
-     9      0.236722  1 C  pz                 3      0.185345  1 C  px         
-    17     -0.162321  2 F  py         
+     5      0.280397  1 C  pz                19      0.242012  3 H  s          
+     9      0.237784  1 C  pz                 4      0.230397  1 C  py         
+     8      0.197145  1 C  py                 3      0.158718  1 C  px         
 
- Vector   12  Occ=2.000000D+00  E=-6.061547D-01
-              MO Center= -2.7D-01,  9.5D-01, -2.9D-01, r^2= 1.4D+00
+ Vector   12  Occ=2.000000D+00  E=-6.091951D-01
+              MO Center= -2.9D-01,  3.9D-01, -5.0D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.335549  1 C  px                 7      0.265621  1 C  px         
-    21      0.221345  4 H  s                 23     -0.219396  5 H  s          
-     5     -0.197445  1 C  pz                22      0.159422  4 H  s          
-    24     -0.157567  5 H  s                  9     -0.156323  1 C  pz         
+     3      0.325178  1 C  px                 7      0.261249  1 C  px         
+    21      0.225776  4 H  s                  5     -0.209241  1 C  pz         
+    23     -0.209004  5 H  s                  9     -0.170276  1 C  pz         
+    22      0.162088  4 H  s                 24     -0.152244  5 H  s          
 
- Vector   13  Occ=2.000000D+00  E=-4.850929D-01
-              MO Center= -9.5D-02,  2.5D+00,  4.2D-01, r^2= 9.2D-01
+ Vector   13  Occ=2.000000D+00  E=-4.802659D-01
+              MO Center=  2.5D-01, -6.8D-01,  2.8D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.474407  2 F  pz                14      0.402520  2 F  pz         
-    16      0.347718  2 F  px                12      0.294999  2 F  px         
-     6     -0.157007  1 C  s          
+    32      0.427024  6 Cl py                36      0.338955  6 Cl py         
+    28     -0.201454  6 Cl py                 8     -0.198891  1 C  py         
+    33     -0.187976  6 Cl pz                 4     -0.184557  1 C  py         
+    31     -0.158561  6 Cl px         
 
- Vector   14  Occ=2.000000D+00  E=-4.849086D-01
-              MO Center= -1.0D-01,  2.6D+00,  4.0D-01, r^2= 8.0D-01
+ Vector   14  Occ=2.000000D+00  E=-4.350304D-01
+              MO Center=  4.1D-01, -1.0D+00,  4.8D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.486963  2 F  px                12      0.412641  2 F  px         
-    18     -0.352797  2 F  pz                14     -0.299018  2 F  pz         
+    33      0.450820  6 Cl pz                37      0.413898  6 Cl pz         
+    32      0.289698  6 Cl py                36      0.266389  6 Cl py         
+    31      0.230692  6 Cl px                35      0.211879  6 Cl px         
+    29     -0.209129  6 Cl pz         
 
- Vector   15  Occ=2.000000D+00  E=-4.577124D-01
-              MO Center= -4.9D-02,  1.9D+00,  3.3D-01, r^2= 2.6D+00
+ Vector   15  Occ=2.000000D+00  E=-4.335192D-01
+              MO Center=  4.0D-01, -1.1D+00,  4.4D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.493751  2 F  py                13      0.410615  2 F  py         
-     8     -0.195269  1 C  py                32      0.160524  6 Cl py         
+    31      0.501993  6 Cl px                35      0.462013  6 Cl px         
+    33     -0.293821  6 Cl pz                37     -0.270031  6 Cl pz         
+    27     -0.232752  6 Cl px         
 
- Vector   16  Occ=2.000000D+00  E=-3.699827D-01
-              MO Center=  3.3D-01, -1.6D+00,  2.1D-01, r^2= 1.3D+00
+ Vector   16  Occ=2.000000D+00  E=-3.468372D-01
+              MO Center=  3.3D-01,  3.0D+00,  1.3D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.540833  6 Cl pz                33      0.517007  6 Cl pz         
-    29     -0.246936  6 Cl pz                35      0.207238  6 Cl px         
-    31      0.197941  6 Cl px         
+    16      0.522613  2 F  px                12      0.414317  2 F  px         
+    18     -0.362776  2 F  pz                14     -0.287546  2 F  pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.695270D-01
-              MO Center=  3.3D-01, -1.6D+00,  2.1D-01, r^2= 1.3D+00
+ Vector   17  Occ=2.000000D+00  E=-3.466033D-01
+              MO Center=  3.3D-01,  3.0D+00,  1.3D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.536872  6 Cl px                31      0.513969  6 Cl px         
-    27     -0.245383  6 Cl px                37     -0.207947  6 Cl pz         
-    33     -0.199068  6 Cl pz         
+    18      0.435611  2 F  pz                16      0.364352  2 F  px         
+    14      0.344964  2 F  pz                17     -0.305305  2 F  py         
+    12      0.288763  2 F  px                13     -0.242830  2 F  py         
 
- Vector   18  Occ=2.000000D+00  E=-3.590685D-01
-              MO Center=  2.9D-01, -1.1D+00,  2.4D-01, r^2= 3.1D+00
+ Vector   18  Occ=2.000000D+00  E=-3.316063D-01
+              MO Center=  3.0D-01,  2.8D+00,  1.2D+00, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.556341  6 Cl py                32      0.521430  6 Cl py         
-    28     -0.249401  6 Cl py                17     -0.208508  2 F  py         
-    13     -0.165612  2 F  py         
+    17      0.516587  2 F  py                13      0.418403  2 F  py         
+    20     -0.341031  3 H  s                  6      0.301816  1 C  s          
+    18      0.286182  2 F  pz                14      0.232324  2 F  pz         
+     8      0.163450  1 C  py                 9      0.162906  1 C  pz         
 
- Vector   19  Occ=0.000000D+00  E= 1.681488D-01
-              MO Center= -1.9D-01,  1.3D+00, -7.2D-02, r^2= 1.8D+00
+ Vector   19  Occ=0.000000D+00  E= 1.523738D-01
+              MO Center= -3.0D-03, -6.6D-02, -4.6D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.654721  1 C  py                 4      0.415815  1 C  py         
-    17      0.346398  2 F  py                15     -0.249138  2 F  s          
-    13      0.226917  2 F  py                 6      0.181179  1 C  s          
-     7     -0.177078  1 C  px                18      0.173573  2 F  pz         
-    36      0.163007  6 Cl py                 9     -0.156857  1 C  pz         
+     8      0.761907  1 C  py                 6     -0.691169  1 C  s          
+    36      0.628103  6 Cl py                34      0.426947  6 Cl s          
+     9     -0.349224  1 C  pz                37     -0.310604  6 Cl pz         
+     4      0.304320  1 C  py                 7     -0.294550  1 C  px         
+    32      0.264984  6 Cl py                35     -0.253696  6 Cl px         
 
- Vector   20  Occ=0.000000D+00  E= 3.056300D-01
-              MO Center= -3.2D-01,  6.8D-01, -4.7D-01, r^2= 3.0D+00
+ Vector   20  Occ=0.000000D+00  E= 3.054908D-01
+              MO Center= -5.2D-01,  4.0D-01, -8.1D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.185435  1 C  s                 22     -1.288670  4 H  s          
-    24     -1.265769  5 H  s                 20     -0.657579  3 H  s          
-     8     -0.414049  1 C  py                 9     -0.294683  1 C  pz         
-     1     -0.155062  1 C  s          
+     6      2.011856  1 C  s                 24     -1.384069  5 H  s          
+    22     -1.346543  4 H  s                  9     -0.658107  1 C  pz         
+     7     -0.383811  1 C  px                20     -0.219715  3 H  s          
+    30      0.172659  6 Cl s          
 
- Vector   21  Occ=0.000000D+00  E= 3.531813D-01
-              MO Center= -4.1D-01,  6.8D-01, -5.8D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.419159D-01
+              MO Center= -4.8D-01,  4.0D-01, -8.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.502062  4 H  s                 24     -1.506863  5 H  s          
-     7     -1.192377  1 C  px                 9      0.712515  1 C  pz         
-     3     -0.267711  1 C  px                 8     -0.162590  1 C  py         
-     5      0.158903  1 C  pz         
+    22      1.540029  4 H  s                 24     -1.504388  5 H  s          
+     7     -1.255831  1 C  px                 9      0.725084  1 C  pz         
+     3     -0.246253  1 C  px                 8     -0.161390  1 C  py         
 
- Vector   22  Occ=0.000000D+00  E= 3.827702D-01
-              MO Center=  2.7D-01,  1.0D+00,  6.6D-01, r^2= 2.3D+00
+ Vector   22  Occ=0.000000D+00  E= 4.534818D-01
+              MO Center=  3.5D-02,  1.3D+00,  3.2D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.337194  3 H  s                  9     -1.355725  1 C  pz         
-     6     -0.820143  1 C  s                  7     -0.766964  1 C  px         
-    24     -0.653965  5 H  s                 22     -0.609641  4 H  s          
-     8     -0.344763  1 C  py                 5     -0.214383  1 C  pz         
+    20      2.174359  3 H  s                  6     -0.986097  1 C  s          
+     9     -0.963968  1 C  pz                 8     -0.935502  1 C  py         
+     7     -0.430299  1 C  px                24     -0.370153  5 H  s          
+    22     -0.356776  4 H  s                 17      0.244619  2 F  py         
+    15     -0.228478  2 F  s                  4     -0.175126  1 C  py         
 
- Vector   23  Occ=0.000000D+00  E= 7.403328D-01
-              MO Center=  3.6D-01, -1.7D+00,  2.3D-01, r^2= 2.3D+00
+ Vector   23  Occ=0.000000D+00  E= 7.280519D-01
+              MO Center=  5.6D-01, -1.4D+00,  6.5D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.751582  6 Cl s                 34     -1.604895  6 Cl s          
-    26     -0.420005  6 Cl s                  6     -0.315308  1 C  s          
-    32     -0.251330  6 Cl py                36      0.244146  6 Cl py         
-     4     -0.188592  1 C  py         
+    30      1.694561  6 Cl s                 34     -1.693407  6 Cl s          
+    32     -0.429002  6 Cl py                26     -0.381523  6 Cl s          
+    36      0.278937  6 Cl py                33      0.222080  6 Cl pz         
+     8     -0.213584  1 C  py                31      0.177958  6 Cl px         
+     6     -0.157028  1 C  s          
 
- Vector   24  Occ=0.000000D+00  E= 8.501664D-01
-              MO Center=  1.1D-01, -9.0D-01,  4.3D-02, r^2= 3.3D+00
+ Vector   24  Occ=0.000000D+00  E= 8.065035D-01
+              MO Center=  3.6D-01, -9.3D-01,  4.1D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.992016  6 Cl pz                37     -0.896895  6 Cl pz         
-     9     -0.875317  1 C  pz                 5      0.330392  1 C  pz         
-    20      0.331266  3 H  s                 19      0.325160  3 H  s          
-     7     -0.293303  1 C  px                29     -0.289748  6 Cl pz         
-    31      0.245412  6 Cl px                32      0.229170  6 Cl py         
+    33      0.895810  6 Cl pz                37     -0.801946  6 Cl pz         
+    32      0.652583  6 Cl py                36     -0.630019  6 Cl py         
+    31      0.316441  6 Cl px                35     -0.275603  6 Cl px         
+     8     -0.259565  1 C  py                 9     -0.258634  1 C  pz         
+    29     -0.259047  6 Cl pz                19      0.248090  3 H  s          
 
- Vector   25  Occ=0.000000D+00  E= 8.548636D-01
-              MO Center=  2.5D-01, -9.9D-01,  1.4D-01, r^2= 3.2D+00
+ Vector   25  Occ=0.000000D+00  E= 8.089072D-01
+              MO Center=  3.7D-01, -9.4D-01,  4.0D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.021782  6 Cl px                35     -0.928523  6 Cl px         
-     7     -0.695553  1 C  px                33     -0.312439  6 Cl pz         
-    23     -0.302599  5 H  s                 27     -0.298038  6 Cl px         
-     3      0.287856  1 C  px                37      0.283980  6 Cl pz         
-    21      0.234826  4 H  s                 24     -0.197754  5 H  s          
+    31      1.031595  6 Cl px                35     -0.946757  6 Cl px         
+    33     -0.492599  6 Cl pz                37      0.454100  6 Cl pz         
+     7     -0.299332  1 C  px                27     -0.297783  6 Cl px         
+    23     -0.210702  5 H  s                 21      0.195522  4 H  s          
+     3      0.182980  1 C  px                32      0.178049  6 Cl py         
 
- Vector   26  Occ=0.000000D+00  E= 9.169981D-01
-              MO Center=  2.4D-01, -1.1D+00,  1.5D-01, r^2= 2.6D+00
+ Vector   26  Occ=0.000000D+00  E= 8.647880D-01
+              MO Center=  2.1D-01, -6.3D-01,  2.1D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.052480  6 Cl py                36     -0.979557  6 Cl py         
-    31     -0.326509  6 Cl px                35      0.310744  6 Cl px         
-    33     -0.306601  6 Cl pz                28     -0.304337  6 Cl py         
-    37      0.294926  6 Cl pz                 6     -0.274696  1 C  s          
-    19      0.251265  3 H  s                  4     -0.243913  1 C  py         
+    34      1.277921  6 Cl s                 36      1.224114  6 Cl py         
+     8      0.914244  1 C  py                30     -0.844804  6 Cl s          
+    32     -0.802165  6 Cl py                37     -0.735591  6 Cl pz         
+    35     -0.569044  6 Cl px                33      0.511817  6 Cl pz         
+    31      0.389129  6 Cl px                 9     -0.367079  1 C  pz         
 
- Vector   27  Occ=0.000000D+00  E= 9.401497D-01
-              MO Center= -9.2D-02,  1.7D-01, -2.0D-01, r^2= 3.6D+00
+ Vector   27  Occ=0.000000D+00  E= 9.451338D-01
+              MO Center= -8.2D-02,  3.5D-01, -8.5D-02, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.068440  1 C  pz                 7      0.797295  1 C  px         
-     5     -0.525464  1 C  pz                37     -0.484946  6 Cl pz         
-    33      0.473569  6 Cl pz                36     -0.439281  6 Cl py         
-     3     -0.419180  1 C  px                32      0.417943  6 Cl py         
-    19     -0.355424  3 H  s                 23      0.336066  5 H  s          
+     7      1.268087  1 C  px                 9     -0.713722  1 C  pz         
+     3     -0.653599  1 C  px                35     -0.569164  6 Cl px         
+    23      0.465104  5 H  s                 21     -0.461287  4 H  s          
+    31      0.373933  6 Cl px                 5      0.368305  1 C  pz         
+    37      0.322550  6 Cl pz                33     -0.213913  6 Cl pz         
 
- Vector   28  Occ=0.000000D+00  E= 9.461554D-01
-              MO Center= -5.1D-02,  4.3D-01,  4.9D-02, r^2= 3.4D+00
+ Vector   28  Occ=0.000000D+00  E= 9.560954D-01
+              MO Center= -1.8D-01,  1.4D-01, -3.1D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.981395  1 C  px                 9     -0.777505  1 C  pz         
-     3     -0.544018  1 C  px                35     -0.505663  6 Cl px         
-    31      0.485353  6 Cl px                21     -0.455431  4 H  s          
-     5      0.421332  1 C  pz                37      0.390069  6 Cl pz         
-    23      0.381688  5 H  s                 33     -0.377178  6 Cl pz         
+     9      1.219461  1 C  pz                 8      0.792514  1 C  py         
+     5     -0.617196  1 C  pz                 7      0.591239  1 C  px         
+    19     -0.480219  3 H  s                 37     -0.475888  6 Cl pz         
+    36     -0.428011  6 Cl py                 4     -0.370448  1 C  py         
+    33      0.305823  6 Cl pz                 3     -0.302556  1 C  px         
 
 
  center of mass
  --------------
- x =   0.19506093 y =   0.23754969 z =   0.38620333
+ x =   0.48868309 y =   0.68070333 z =   0.98423835
 
  moments of inertia (a.u.)
  ------------------
-         902.858366090250          95.593791853290          -1.948734926804
-          95.593791853290          35.674028933280         -30.197928022841
-          -1.948734926804         -30.197928022841         904.957237100036
+         841.262133819963          26.508657876928         -26.763537939729
+          26.508657876928         106.844829463361        -125.990589130878
+         -26.763537939729        -125.990589130878         782.677417521387
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.33   1.99  0.42  1.46  1.09  1.37
-    2 F    9     9.55   1.98  0.44  2.43  1.56  3.13
-    3 H    1     0.70   0.52  0.18
-    4 H    1     0.74   0.48  0.26
-    5 H    1     0.74   0.48  0.26
-    6 Cl  17    17.94   2.00  1.96  5.91  1.05  2.94  0.99  3.10
+    1 C    6     6.67   1.99  0.38  1.52  1.23  1.56
+    2 F    9     9.85   1.98  0.42  2.47  1.58  3.39
+    3 H    1     0.70   0.45  0.25
+    4 H    1     0.72   0.47  0.24
+    5 H    1     0.72   0.47  0.25
+    6 Cl  17    17.34   2.00  1.96  5.91  1.10  2.97  0.90  2.51
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -45313,19 +46343,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.681875      0.000000      6.022446
-     1   0 1 0      0.943359      0.000000      9.383491
-     1   0 0 1     -1.027270      0.000000     12.232418
+     1   1 0 0     -1.154063      0.000000     15.209044
+     1   0 1 0     -3.630585      0.000000     23.709099
+     1   0 0 1     -2.862303      0.000000     31.030649
 
-     2   2 0 0    -20.075394      0.000000     13.407889
-     2   1 1 0      2.366577      0.000000    -44.948728
-     2   1 0 1     -0.121196      0.000000      3.570358
-     2   0 2 0    -43.288128      0.000000    430.696157
-     2   0 1 1     -1.279615      0.000000     16.334127
-     2   0 0 2    -20.206120      0.000000     15.965666
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -19.770862      0.000000     22.829428
+     2   1 1 0     -2.375129      0.000000     -3.031631
+     2   1 0 1     -1.635696      0.000000     29.206980
+     2   0 2 0    -49.572360      0.000000    380.713937
+     2   0 1 1    -11.110206      0.000000     79.823857
+     2   0 0 2    -24.468466      0.000000     74.936033
 
                               NWChem Gradients Module
                               -----------------------
@@ -45342,42 +46369,219 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.351210   1.842640  -0.265101    0.017119  -0.039879   0.021251
-   2 F      -0.169151   5.160613   0.880838    0.019722   0.035759   0.042496
-   3 H       0.573238   2.007956   1.351503   -0.037812   0.032346  -0.057598
-   4 H       0.674067   1.479593  -1.979452   -0.001002  -0.019994  -0.001992
-   5 H      -2.230277   1.076377  -0.291059    0.003296  -0.019198  -0.004638
-   6 Cl      0.625591  -3.098929   0.400852   -0.001323   0.010965   0.000481
+   1 C      -0.457639   0.999125  -0.636172    0.000122   0.027822   0.006439
+   2 F       0.621330   5.642230   2.365092    0.000189   0.008539   0.002677
+   3 H       0.060536   2.471767   0.610731   -0.004000  -0.023298  -0.012749
+   4 H       0.493305   0.959204  -2.423397    0.000379  -0.002677   0.001504
+   5 H      -2.433047   0.576715  -0.768246    0.001958  -0.003088   0.000946
+   6 Cl      0.837771  -2.180789   0.949575    0.001353  -0.007299   0.001183
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
- neb: finished bead                     4
- neb: final energy  -595.66713724606404     
- neb: running bead                     5
+ neb: finished bead                     9
+ neb: final energy  -595.65115721017833     
+ neb: imax,Gmax=                  109  0.12417273968223240     
+
+ neb: Path Energy #                    9
+ neb: ----------------------------
+ neb:                     1  -595.76451116536055     
+ neb:                     2  -595.75178147163774     
+ neb:                     3  -595.71342956346666     
+ neb:                     4  -595.66437426839616     
+ neb:                     5  -595.63166560519244     
+ neb:                     6  -595.62623786742040     
+ neb:                     7  -595.63484421275939     
+ neb:                     8  -595.64546607280386     
+ neb:                     9  -595.65115721017833     
+ neb:                    10  -595.64853155068727     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.596E+03                                                *                           
+ neb:   :                                              *                  *                 
+ neb:   :                                                                                   
+ neb:   :                                                                          *       *
+ neb:   :                                                                                   
+ neb:   :                                    *                                              
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                           *                                                       
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                 *                                                                 
+ neb:   :                                                                                   
+ neb: -0.596E+03 *                                                                          
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.550E+01                            0.100E+02
+ neb:                                            Path
+
+ XYZ FILE for bead_list:bead                                              
+ ------------------------------------------
+                    6
+energy=   -595.764511
+C          -0.129967    1.217025    0.011417
+F          -0.349175    2.621331   -0.010145
+H           0.429645    0.964579    0.895286
+H           0.422060    0.933614   -0.867230
+H          -1.081276    0.715716    0.024032
+Cl          0.244232   -1.971061   -0.001723
+                    6
+energy=   -595.751781
+C          -0.150854    1.158601   -0.037072
+F          -0.259467    2.645377    0.150604
+H           0.385999    0.985888    0.829565
+H           0.397258    0.882519   -0.926354
+H          -1.111894    0.666686   -0.037612
+Cl          0.274476   -1.857867    0.072506
+                    6
+energy=   -595.713430
+C          -0.169690    1.078315   -0.087637
+F          -0.172528    2.686270    0.310805
+H           0.341898    1.021545    0.766612
+H           0.376548    0.829127   -0.984831
+H          -1.143276    0.614782   -0.095563
+Cl          0.302568   -1.748836    0.142252
+                    6
+energy=   -595.664374
+C          -0.183706    0.974651   -0.135843
+F          -0.091138    2.742501    0.465609
+H           0.296803    1.072471    0.705116
+H           0.359534    0.778193   -1.038551
+H          -1.172532    0.564928   -0.147187
+Cl          0.326558   -1.651541    0.202495
+                    6
+energy=   -595.631666
+C          -0.192737    0.860974   -0.178161
+F          -0.011952    2.800052    0.617212
+H           0.248278    1.132559    0.639675
+H           0.343246    0.729225   -1.087951
+H          -1.198526    0.517187   -0.195473
+Cl          0.347210   -1.558793    0.256338
+                    6
+energy=   -595.626238
+C          -0.200283    0.754397   -0.215169
+F           0.069527    2.849804    0.770417
+H           0.195355    1.191672    0.566159
+H           0.325132    0.677827   -1.135438
+H          -1.221712    0.467687   -0.244950
+Cl          0.367499   -1.460182    0.310621
+                    6
+energy=   -595.634844
+C          -0.218367    0.673387   -0.263052
+F           0.155055    2.894079    0.928372
+H           0.139767    1.238716    0.486026
+H           0.307593    0.621307   -1.184272
+H          -1.245304    0.414297   -0.297852
+Cl          0.396775   -1.360581    0.382416
+                    6
+energy=   -595.645466
+C          -0.223418    0.588962   -0.294431
+F           0.243587    2.939849    1.090529
+H           0.084451    1.276862    0.403726
+H           0.279629    0.572051   -1.233718
+H          -1.265522    0.359990   -0.352266
+Cl          0.416792   -1.256509    0.437798
+                    6
+energy=   -595.651157
+C          -0.242172    0.528714   -0.336648
+F           0.328794    2.985738    1.251552
+H           0.032034    1.308002    0.323185
+H           0.261046    0.507589   -1.282406
+H          -1.287512    0.305184   -0.406538
+Cl          0.443329   -1.154023    0.502493
+                    6
+energy=   -595.648532
+C          -0.260082    0.465317   -0.381633
+F           0.414123    3.040166    1.412717
+H          -0.019845    1.332382    0.243257
+H           0.240698    0.451436   -1.331036
+H          -1.309431    0.250979   -0.459095
+Cl          0.470054   -1.059075    0.567428
+
+      
+     NEB Method
+     algorithm      =         3 (QN Fixed Point - Damped Verlet)
+     maxiter        =        10
+     nbeads         =        10
+     nhist          =        10
+     natoms         =         6
+     system type    =         0
+     stepsize       = 0.100E+00
+     trust          = 0.100E+00
+     kbeads         = 0.100E+00
+     Gmax tolerance = 0.450E-03
+     Grms tolerance = 0.300E-03
+     Xmax tolerance = 0.180E-03
+     Xrms tolerance = 0.120E-03
+     First Replica  = frozen
+     Last Replica   = frozen
+      
+
+     Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
+     ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
+@neb    9    -595.669533    -595.631666    -595.764511    -595.626238  0.12417  0.02230  0.00000  0.00000    100.3
+                                                       ok       ok  
+
+ it,converged=                    9 F
+ neb: iteration #                   10
+ neb: using damped Verlet algorithm
+ neb: running bead                     2
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.28507351    2.18944034   -0.07005621     2.000
+     2   -0.49032099    4.99903982    0.28460061     1.720
+     3    0.72943266    1.86305844    1.56765193     1.300
+     4    0.75070902    1.66771985   -1.75055655     1.300
+     5   -2.10117575    1.25985361   -0.07107611     1.300
+     6    0.51868498   -3.51086192    0.13701685     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     24,     0 )       0
+    3 (     13,     0 )       0
+    4 (     14,     0 )       0
+    5 (     14,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      111
+ molecular surface =    106.867 angstrom**2
+ molecular volume  =     65.896 angstrom**3
+ G(cav/disp)       =      1.394 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -45386,31 +46590,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.36107083    1.59520728   -0.33840814     2.000
-     2   -0.02633848    5.28087111    1.15573730     1.720
-     3    0.48287088    2.14492999    1.23520259     1.300
-     4    0.64807927    1.39068348   -2.06887670     1.300
-     5   -2.27920839    0.98967254   -0.37481823     1.300
-     6    0.65792407   -2.93311297    0.48874414     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   179 )     179
-    2 (     25,   424 )     424
-    3 (      8,    73 )      73
-    4 (     11,   151 )     151
-    5 (     14,   141 )     141
-    6 (     28,   481 )     481
- number of -cosmo- surface points =      107
- molecular surface =     90.490 angstrom**2
- molecular volume  =     55.863 angstrom**3
- G(cav/disp)       =      1.312 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -45468,292 +46647,265 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.898D+04 #integrals = 1.758D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6351047232  2.84D-02  8.62D-03     98.8
-                 2     -595.6351841040  1.36D-03  1.04D-03     98.8
-                 3     -595.6351848079  2.26D-04  1.77D-04     98.9
-                 4     -595.6351848743  3.85D-05  2.92D-05     99.0
-                 5     -595.6351849561  4.15D-06  2.34D-06     99.1
-                 6     -595.6351848277  1.01D-06  4.71D-07     99.2
-                 7     -595.6351849297  1.63D-06  1.18D-06     99.2
-                 8     -595.6351848236  5.77D-07  3.06D-07     99.3
+                 1     -595.7517815048  1.61D-06  4.85D-07    100.6
+                 2     -595.7517815044  3.70D-08  1.11D-08    100.7
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6351848236
- (electrostatic) solvation energy =       595.6351848236 (******** kcal/mol)
+                 sol phase energy =      -595.7517815044
+ (electrostatic) solvation energy =       595.7517815044 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.635184823563
-      One-electron energy =  -1000.564549278818
-      Two-electron energy =    318.257636924791
- Nuclear repulsion energy =     80.201642104628
-             COSMO energy =      6.470085425836
+         Total SCF energy =   -595.751781504361
+      One-electron energy =  -1000.810679023138
+      Two-electron energy =    317.865704163679
+ Nuclear repulsion energy =     80.584461333253
+             COSMO energy =      6.608732021846
 
-        Time for solution =      0.6s
+        Time for solution =      0.2s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0018
-    2  -25.9105
-    3  -11.2520
-    4  -10.3909
-    5   -7.8540
-    6   -7.8531
-    7   -7.8531
-    8   -1.3195
-    9   -0.9933
-   10   -0.9348
-   11   -0.6533
-   12   -0.6202
-   13   -0.4260
-   14   -0.4230
-   15   -0.4165
-   16   -0.3843
-   17   -0.3839
-   18   -0.3544
-   19    0.1238
-   20    0.3011
-   21    0.3486
-   22    0.4052
-   23    0.7385
-   24    0.8312
-   25    0.8387
-   26    0.9245
-   27    0.9391
-   28    0.9413
+    1 -103.9770
+    2  -26.0934
+    3  -11.2241
+    4  -10.3660
+    5   -7.8289
+    6   -7.8288
+    7   -7.8288
+    8   -1.5041
+    9   -0.9530
+   10   -0.9312
+   11   -0.6528
+   12   -0.6371
+   13   -0.5915
+   14   -0.5125
+   15   -0.5122
+   16   -0.3672
+   17   -0.3670
+   18   -0.3639
+   19    0.2937
+   20    0.3199
+   21    0.3622
+   22    0.3771
+   23    0.7349
+   24    0.8627
+   25    0.8655
+   26    0.8702
+   27    0.9423
+   28    0.9551
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.319463D+00
-              MO Center= -1.4D-02,  2.8D+00,  6.0D-01, r^2= 4.1D-01
+ Vector    9  Occ=2.000000D+00  E=-9.530460D-01
+              MO Center=  1.4D-01, -8.3D-01,  4.7D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.814188  2 F  s                 10     -0.251535  2 F  s          
-    11      0.233468  2 F  s          
+    34      0.452350  6 Cl s                 30      0.449671  6 Cl s          
+    26     -0.375946  6 Cl s                  6      0.328064  1 C  s          
 
- Vector    9  Occ=2.000000D+00  E=-9.932921D-01
-              MO Center=  1.1D-01, -5.0D-01,  6.8D-02, r^2= 2.3D+00
+ Vector   10  Occ=2.000000D+00  E=-9.312063D-01
+              MO Center=  6.7D-03,  1.6D-01,  2.9D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.422253  6 Cl s                 34      0.392439  6 Cl s          
-     6      0.386413  1 C  s                 26     -0.345763  6 Cl s          
-     2      0.150454  1 C  s          
+     6      0.480872  1 C  s                 34     -0.339329  6 Cl s          
+    30     -0.324005  6 Cl s                 26      0.273995  6 Cl s          
+    15     -0.211882  2 F  s                  2      0.175418  1 C  s          
+     1     -0.165791  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.348309D-01
-              MO Center=  5.0D-02, -1.9D-01,  2.3D-02, r^2= 2.7D+00
+ Vector   11  Occ=2.000000D+00  E=-6.528147D-01
+              MO Center= -1.8D-01,  1.7D+00,  7.3D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.465481  1 C  s                 34     -0.399994  6 Cl s          
-    30     -0.368092  6 Cl s                 26      0.313072  6 Cl s          
-     2      0.184191  1 C  s                  1     -0.163518  1 C  s          
+    18      0.291783  2 F  pz                14      0.270211  2 F  pz         
+     5      0.254477  1 C  pz                 9      0.218156  1 C  pz         
+    16      0.193576  2 F  px                12      0.178533  2 F  px         
+    19      0.166911  3 H  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.532958D-01
-              MO Center= -1.2D-01,  1.0D+00, -6.6D-03, r^2= 1.3D+00
+ Vector   12  Occ=2.000000D+00  E=-6.370629D-01
+              MO Center= -2.4D-01,  1.8D+00, -2.3D-02, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.347285  1 C  pz                19      0.253796  3 H  s          
-     9      0.252148  1 C  pz                 3      0.193340  1 C  px         
+    16      0.336680  2 F  px                12      0.310998  2 F  px         
+     3      0.236713  1 C  px                 7      0.235978  1 C  px         
+    18     -0.202160  2 F  pz                14     -0.186718  2 F  pz         
 
- Vector   12  Occ=2.000000D+00  E=-6.202222D-01
-              MO Center= -2.8D-01,  7.5D-01, -3.8D-01, r^2= 1.2D+00
+ Vector   13  Occ=2.000000D+00  E=-5.914586D-01
+              MO Center= -2.1D-01,  2.2D+00,  1.2D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.349455  1 C  px                 7      0.257636  1 C  px         
-    21      0.233362  4 H  s                 23     -0.228871  5 H  s          
-     5     -0.209858  1 C  pz                22      0.163642  4 H  s          
-    24     -0.160936  5 H  s                  9     -0.154956  1 C  pz         
+    17      0.462444  2 F  py                13      0.388632  2 F  py         
+     4     -0.249732  1 C  py                18      0.194803  2 F  pz         
+    14      0.169132  2 F  pz                 8     -0.164624  1 C  py         
 
- Vector   13  Occ=2.000000D+00  E=-4.259758D-01
-              MO Center=  8.9D-02,  9.8D-01,  3.7D-01, r^2= 4.8D+00
+ Vector   14  Occ=2.000000D+00  E=-5.125412D-01
+              MO Center= -2.9D-01,  1.8D+00,  1.3D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.335520  2 F  pz                32      0.320793  6 Cl py         
-    36      0.292802  6 Cl py                14      0.276342  2 F  pz         
-     8     -0.219941  1 C  py                17      0.212924  2 F  py         
-    13      0.174854  2 F  py                16      0.164687  2 F  px         
-    28     -0.152158  6 Cl py         
+    16      0.454469  2 F  px                12      0.385435  2 F  px         
+     3     -0.276301  1 C  px                24      0.211071  5 H  s          
+    23      0.194018  5 H  s                 19     -0.159140  3 H  s          
 
- Vector   14  Occ=2.000000D+00  E=-4.230313D-01
-              MO Center= -1.6D-02,  2.8D+00,  6.0D-01, r^2= 5.6D-01
+ Vector   15  Occ=2.000000D+00  E=-5.122327D-01
+              MO Center= -9.3D-02,  1.8D+00, -1.1D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.536631  2 F  px                12      0.440559  2 F  px         
-    18     -0.319381  2 F  pz                14     -0.262118  2 F  pz         
+    18      0.438421  2 F  pz                14      0.372332  2 F  pz         
+     5     -0.273445  1 C  pz                22      0.215636  4 H  s          
+    21      0.198129  4 H  s                 19     -0.151016  3 H  s          
 
- Vector   15  Occ=2.000000D+00  E=-4.164776D-01
-              MO Center=  1.6D-02,  2.2D+00,  5.4D-01, r^2= 2.4D+00
+ Vector   16  Occ=2.000000D+00  E=-3.671730D-01
+              MO Center=  2.7D-01, -1.8D+00,  7.2D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.360237  2 F  py                18     -0.361213  2 F  pz         
-    13      0.299039  2 F  py                14     -0.297679  2 F  pz         
-    16     -0.272123  2 F  px                12     -0.224626  2 F  px         
-    20     -0.183091  3 H  s                  6      0.175587  1 C  s          
-    36      0.172276  6 Cl py                32      0.166941  6 Cl py         
+    37      0.564473  6 Cl pz                33      0.534880  6 Cl pz         
+    29     -0.255972  6 Cl pz         
 
- Vector   16  Occ=2.000000D+00  E=-3.843112D-01
-              MO Center=  3.4D-01, -1.5D+00,  2.6D-01, r^2= 1.5D+00
+ Vector   17  Occ=2.000000D+00  E=-3.670112D-01
+              MO Center=  2.7D-01, -1.8D+00,  7.2D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.522743  6 Cl pz                33      0.512628  6 Cl pz         
-    29     -0.243479  6 Cl pz                35      0.220866  6 Cl px         
-    31      0.216111  6 Cl px         
+    35      0.564422  6 Cl px                31      0.535095  6 Cl px         
+    27     -0.256045  6 Cl px         
 
- Vector   17  Occ=2.000000D+00  E=-3.838750D-01
-              MO Center=  3.4D-01, -1.5D+00,  2.6D-01, r^2= 1.3D+00
+ Vector   18  Occ=2.000000D+00  E=-3.638913D-01
+              MO Center=  2.7D-01, -1.8D+00,  7.4D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.520627  6 Cl px                31      0.511699  6 Cl px         
-    27     -0.242881  6 Cl px                37     -0.226870  6 Cl pz         
-    33     -0.223040  6 Cl pz         
+    36      0.577031  6 Cl py                32      0.553348  6 Cl py         
+    28     -0.264089  6 Cl py         
 
- Vector   18  Occ=2.000000D+00  E=-3.544290D-01
-              MO Center=  1.7D-01,  5.4D-01,  4.2D-01, r^2= 5.5D+00
+ Vector   19  Occ=0.000000D+00  E= 2.937303D-01
+              MO Center= -8.5D-02,  1.2D+00,  1.1D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36     -0.438267  6 Cl py                17      0.405967  2 F  py         
-    32     -0.395149  6 Cl py                13      0.324954  2 F  py         
-    28      0.189345  6 Cl py                18      0.168946  2 F  pz         
+     6      1.152622  1 C  s                 20     -1.055948  3 H  s          
+     8     -0.960798  1 C  py                24     -0.561199  5 H  s          
+    22     -0.538353  4 H  s                 15      0.428560  2 F  s          
+    17     -0.345852  2 F  py                 4     -0.309799  1 C  py         
+     7      0.269399  1 C  px                 9      0.242323  1 C  pz         
 
- Vector   19  Occ=0.000000D+00  E= 1.237581D-01
-              MO Center= -1.5D-01,  8.9D-01, -9.6D-02, r^2= 2.1D+00
+ Vector   20  Occ=0.000000D+00  E= 3.198681D-01
+              MO Center= -3.0D-01,  8.7D-01, -4.0D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.685045  1 C  py                 4      0.430236  1 C  py         
-    36      0.272039  6 Cl py                17      0.228425  2 F  py         
-    32      0.180492  6 Cl py                 7     -0.162310  1 C  px         
-    13      0.155327  2 F  py         
+     6      1.919407  1 C  s                 22     -1.165940  4 H  s          
+    24     -1.132001  5 H  s                  9     -0.433244  1 C  pz         
+    17      0.313652  2 F  py                15     -0.292388  2 F  s          
+     7     -0.239461  1 C  px                20     -0.239356  3 H  s          
+    30      0.200017  6 Cl s                 13      0.175735  2 F  py         
 
- Vector   20  Occ=0.000000D+00  E= 3.011325D-01
-              MO Center= -4.0D-01,  6.2D-01, -5.9D-01, r^2= 3.0D+00
+ Vector   21  Occ=0.000000D+00  E= 3.621824D-01
+              MO Center= -3.6D-01,  7.8D-01, -4.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.135359  1 C  s                 24     -1.333195  5 H  s          
-    22     -1.325850  4 H  s                 20     -0.432457  3 H  s          
-     9     -0.429011  1 C  pz                 8     -0.271380  1 C  py         
-     7     -0.214482  1 C  px                 1     -0.153610  1 C  s          
+    24     -1.507606  5 H  s                 22      1.464479  4 H  s          
+     7     -1.200376  1 C  px                 9      0.668597  1 C  pz         
+     3     -0.278084  1 C  px                 8     -0.168825  1 C  py         
+     5      0.156173  1 C  pz         
 
- Vector   21  Occ=0.000000D+00  E= 3.486070D-01
-              MO Center= -4.2D-01,  6.3D-01, -6.4D-01, r^2= 2.7D+00
+ Vector   22  Occ=0.000000D+00  E= 3.771366D-01
+              MO Center=  2.7D-01,  9.9D-01,  6.2D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.545831  4 H  s                 24     -1.533943  5 H  s          
-     7     -1.227482  1 C  px                 9      0.725418  1 C  pz         
-     3     -0.263338  1 C  px                 8     -0.163748  1 C  py         
-     5      0.155292  1 C  pz         
+    20      1.938003  3 H  s                  9     -1.203075  1 C  pz         
+     6     -0.680917  1 C  s                 22     -0.646550  4 H  s          
+     7     -0.618458  1 C  px                24     -0.595899  5 H  s          
+     8     -0.439211  1 C  py                15      0.300115  2 F  s          
+    17     -0.257570  2 F  py                 5     -0.240682  1 C  pz         
 
- Vector   22  Occ=0.000000D+00  E= 4.052043D-01
-              MO Center=  2.8D-01,  1.1D+00,  7.0D-01, r^2= 2.2D+00
+ Vector   23  Occ=0.000000D+00  E= 7.348802D-01
+              MO Center=  2.5D-01, -1.7D+00,  6.3D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.472743  3 H  s                  9     -1.341355  1 C  pz         
-     6     -1.016575  1 C  s                  7     -0.732956  1 C  px         
-    24     -0.560293  5 H  s                 22     -0.525011  4 H  s          
-     8     -0.475049  1 C  py                 5     -0.198463  1 C  pz         
-    15     -0.175449  2 F  s          
+    30      1.741988  6 Cl s                 34     -1.600881  6 Cl s          
+    26     -0.417274  6 Cl s                  6     -0.386083  1 C  s          
+     4     -0.278873  1 C  py                 8      0.196274  1 C  py         
+    20      0.169235  3 H  s          
 
- Vector   23  Occ=0.000000D+00  E= 7.385062D-01
-              MO Center=  4.1D-01, -1.8D+00,  3.1D-01, r^2= 2.1D+00
+ Vector   24  Occ=0.000000D+00  E= 8.626565D-01
+              MO Center=  1.8D-01, -1.4D+00,  4.2D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.743668  6 Cl s                 34     -1.611468  6 Cl s          
-    26     -0.414412  6 Cl s                 32     -0.318527  6 Cl py         
-    36      0.290508  6 Cl py                 6     -0.267230  1 C  s          
+    33      1.128484  6 Cl pz                37     -1.041816  6 Cl pz         
+     9     -0.623966  1 C  pz                29     -0.328089  6 Cl pz         
+    19      0.247410  3 H  s                 20      0.215544  3 H  s          
+    31      0.212714  6 Cl px                21     -0.207693  4 H  s          
+     5      0.205819  1 C  pz                35     -0.196179  6 Cl px         
 
- Vector   24  Occ=0.000000D+00  E= 8.311559D-01
-              MO Center=  1.4D-01, -8.5D-01,  7.0D-02, r^2= 3.0D+00
+ Vector   25  Occ=0.000000D+00  E= 8.655397D-01
+              MO Center=  2.4D-01, -1.5D+00,  6.3D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.926592  6 Cl pz                37     -0.821258  6 Cl pz         
-     9     -0.807156  1 C  pz                31      0.341288  6 Cl px         
-    19      0.338329  3 H  s                  5      0.330386  1 C  pz         
-     7     -0.329439  1 C  px                32      0.303787  6 Cl py         
-    35     -0.302199  6 Cl px                20      0.283936  3 H  s          
+    31      1.125217  6 Cl px                35     -1.041858  6 Cl px         
+     7     -0.527076  1 C  px                27     -0.326878  6 Cl px         
+    23     -0.236075  5 H  s                 33     -0.229533  6 Cl pz         
+    32      0.225673  6 Cl py                37      0.212257  6 Cl pz         
+    36     -0.206073  6 Cl py                 3      0.170025  1 C  px         
 
- Vector   25  Occ=0.000000D+00  E= 8.387007D-01
-              MO Center=  2.5D-01, -8.9D-01,  1.8D-01, r^2= 3.0D+00
+ Vector   26  Occ=0.000000D+00  E= 8.701519D-01
+              MO Center=  1.8D-01, -1.1D+00,  4.5D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.965513  6 Cl px                35     -0.865356  6 Cl px         
-     7     -0.678087  1 C  px                33     -0.412670  6 Cl pz         
-    37      0.370952  6 Cl pz                 3      0.299087  1 C  px         
-    23     -0.294561  5 H  s                 27     -0.282064  6 Cl px         
-    21      0.264422  4 H  s                  9      0.262032  1 C  pz         
+    32      1.032550  6 Cl py                36     -0.918689  6 Cl py         
+     4     -0.485380  1 C  py                 8      0.408111  1 C  py         
+     6     -0.322343  1 C  s                 28     -0.302439  6 Cl py         
+    31     -0.225286  6 Cl px                35      0.203668  6 Cl px         
+    34      0.174421  6 Cl s                 30     -0.164028  6 Cl s          
 
- Vector   26  Occ=0.000000D+00  E= 9.245125D-01
-              MO Center=  2.1D-01, -1.0D+00,  1.3D-01, r^2= 2.8D+00
+ Vector   27  Occ=0.000000D+00  E= 9.423378D-01
+              MO Center= -1.6D-01,  7.5D-01, -1.7D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36     -1.140763  6 Cl py                32      1.099135  6 Cl py         
-    34     -0.479013  6 Cl s                 30      0.442966  6 Cl s          
-     8     -0.314432  1 C  py                28     -0.311788  6 Cl py         
-    35      0.300632  6 Cl px                31     -0.292533  6 Cl px         
-    21      0.279550  4 H  s                 23      0.263406  5 H  s          
+     9      1.178158  1 C  pz                 7      0.748605  1 C  px         
+     5     -0.605904  1 C  pz                19     -0.499932  3 H  s          
+    33      0.410359  6 Cl pz                37     -0.407743  6 Cl pz         
+     3     -0.399750  1 C  px                23      0.282636  5 H  s          
+    31      0.244799  6 Cl px                35     -0.243527  6 Cl px         
 
- Vector   27  Occ=0.000000D+00  E= 9.390939D-01
-              MO Center=  7.9D-02,  2.6D-01, -5.0D-02, r^2= 3.4D+00
+ Vector   28  Occ=0.000000D+00  E= 9.551121D-01
+              MO Center= -6.9D-02,  9.0D-01,  7.9D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.300878  1 C  px                 3     -0.684716  1 C  px         
-    35     -0.685061  6 Cl px                31      0.635397  6 Cl px         
-    23      0.474937  5 H  s                 21     -0.269138  4 H  s          
-     8      0.230280  1 C  py                24      0.179246  5 H  s          
-    27     -0.177480  6 Cl px                36     -0.168572  6 Cl py         
-
- Vector   28  Occ=0.000000D+00  E= 9.413226D-01
-              MO Center= -1.8D-01,  9.3D-02, -7.2D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.367913  1 C  pz                37     -0.723488  6 Cl pz         
-     5     -0.690777  1 C  pz                33      0.677377  6 Cl pz         
-    21      0.376882  4 H  s                 19     -0.363738  3 H  s          
-    20     -0.232611  3 H  s                 22      0.194625  4 H  s          
-    29     -0.189553  6 Cl pz         
+     7      1.118377  1 C  px                 9     -0.731816  1 C  pz         
+     3     -0.613224  1 C  px                21     -0.479677  4 H  s          
+    23      0.452219  5 H  s                  5      0.398890  1 C  pz         
+    35     -0.346297  6 Cl px                31      0.343430  6 Cl px         
+    37      0.234453  6 Cl pz                33     -0.233099  6 Cl pz         
 
 
  center of mass
  --------------
- x =   0.24664715 y =   0.31110990 z =   0.48947353
+ x =   0.06922274 y =   0.04789567 z =   0.13192549
 
  moments of inertia (a.u.)
  ------------------
-         886.661622695791          82.651094309169          -3.914151459888
-          82.651094309169          42.978974930183         -48.236374780239
-          -3.914151459888         -48.236374780239         880.504824679287
+         977.699068663300         118.002062121911           0.577829253862
+         118.002062121911          26.797370482902          -7.842338253905
+           0.577829253862          -7.842338253905         991.248932607221
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.36   1.99  0.44  1.44  1.12  1.37
-    2 F    9     9.69   1.98  0.43  2.45  1.57  3.26
-    3 H    1     0.67   0.50  0.17
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.72   0.48  0.24
-    6 Cl  17    17.85   2.00  1.96  5.91  1.06  2.94  0.98  3.01
+    1 C    6     6.23   1.99  0.39  1.53  1.04  1.29
+    2 F    9     9.46   1.98  0.44  2.45  1.55  3.04
+    3 H    1     0.76   0.51  0.25
+    4 H    1     0.78   0.48  0.29
+    5 H    1     0.78   0.49  0.30
+    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.14
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -45762,19 +46914,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.783992      0.000000      7.632980
-     1   0 1 0     -0.299143      0.000000     11.761449
-     1   0 0 1     -1.488940      0.000000     15.471345
+     1   1 0 0     -0.408371      0.000000      2.073281
+     1   0 1 0      2.196722      0.000000      3.233980
+     1   0 0 1     -0.279579      0.000000      4.216374
 
-     2   2 0 0    -19.773556      0.000000     13.995128
-     2   1 1 0      1.724993      0.000000    -37.832396
-     2   1 0 1     -0.245233      0.000000      6.035570
-     2   0 2 0    -46.298790      0.000000    420.024270
-     2   0 1 1     -3.182086      0.000000     26.721823
-     2   0 0 2    -20.543029      0.000000     22.715948
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -20.410954      0.000000     12.735489
+     2   1 1 0      2.753370      0.000000    -56.798875
+     2   1 0 1      0.007607      0.000000      0.050763
+     2   0 2 0    -41.567542      0.000000    471.059568
+     2   0 1 1     -0.057952      0.000000      3.618106
+     2   0 0 2    -20.063800      0.000000      6.604609
 
                               NWChem Gradients Module
                               -----------------------
@@ -45791,42 +46940,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.361071   1.595207  -0.338408    0.016656   0.016130   0.033177
-   2 F      -0.026338   5.280871   1.155737    0.011194   0.013303   0.022949
-   3 H       0.482871   2.144930   1.235203   -0.033425  -0.002709  -0.058897
-   4 H       0.648079   1.390683  -2.068877   -0.001676  -0.014964   0.003567
-   5 H      -2.279208   0.989673  -0.374818    0.007197  -0.014283  -0.002234
-   6 Cl      0.657924  -2.933113   0.488744    0.000055   0.002523   0.001438
+   1 C      -0.285074   2.189440  -0.070056    0.007438  -0.043145   0.002395
+   2 F      -0.490321   4.999040   0.284601    0.009457   0.031860   0.024469
+   3 H       0.729433   1.863058   1.567652   -0.017414   0.028318  -0.022931
+   4 H       0.750709   1.667720  -1.750557    0.001129  -0.011783  -0.002324
+   5 H      -2.101176   1.259854  -0.071076    0.000081  -0.011618  -0.001895
+   6 Cl      0.518685  -3.510862   0.137017   -0.000691   0.006368   0.000286
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
+                 |  CPU   |       0.00   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
+                 |  WALL  |       0.00   |       0.01   |
                  ----------------------------------------
- neb: finished bead                     5
- neb: final energy  -595.63518482356255     
- neb: running bead                     6
+ neb: finished bead                     2
+ neb: final energy  -595.75178150436079     
+ neb: running bead                     3
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.32066865    2.03772018   -0.16561085     2.000
+     2   -0.32603138    5.07631724    0.58733735     1.720
+     3    0.64609399    1.93044113    1.44868736     1.300
+     4    0.71157215    1.56682455   -1.86106152     1.300
+     5   -2.16048001    1.16176966   -0.18058811     1.300
+     6    0.57177069   -3.30482295    0.26881695     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     17,     0 )       0
+    2 (     23,     0 )       0
+    3 (     12,     0 )       0
+    4 (     14,     0 )       0
+    5 (     14,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      108
+ molecular surface =    107.917 angstrom**2
+ molecular volume  =     66.586 angstrom**3
+ G(cav/disp)       =      1.400 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -45835,31 +47010,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.36714271    1.37198657   -0.39944305     2.000
-     2    0.12404905    5.37630477    1.43839434     1.720
-     3    0.37832013    2.27529684    1.09358964     1.300
-     4    0.61590516    1.29469084   -2.15291339     1.300
-     5   -2.31887353    0.89845529   -0.46238677     1.300
-     6    0.68999842   -2.74848287    0.58034018     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   180 )     180
-    2 (     26,   444 )     444
-    3 (      7,    42 )      42
-    4 (     13,   153 )     153
-    5 (     14,   147 )     147
-    6 (     28,   475 )     475
- number of -cosmo- surface points =      109
- molecular surface =     90.472 angstrom**2
- molecular volume  =     55.913 angstrom**3
- G(cav/disp)       =      1.312 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -45895,7 +47045,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at     101.8s
+ Forming initial guess at     100.9s
 
 
  Loading old vectors from job with title :
@@ -45903,7 +47053,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     101.8s
+ Starting SCF solution at     101.0s
 
 
 
@@ -45917,288 +47067,1552 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.897D+04 #integrals = 1.774D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6319491212  4.63D-02  1.64D-02     99.9
-                 2     -595.6321817684  3.16D-03  2.08D-03    100.0
-                 3     -595.6321832839  6.26D-04  4.51D-04    100.1
-                 4     -595.6321832062  1.25D-04  9.09D-05    100.2
-                 5     -595.6321829523  2.40D-05  1.72D-05    100.2
-                 6     -595.6321828312  3.12D-06  2.00D-06    100.3
-                 7     -595.6321828994  7.69D-07  3.40D-07    100.4
+                 1     -595.7134296660  1.29D-06  4.30D-07    101.0
+                 2     -595.7134296656  3.93D-08  2.02D-08    101.1
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6321828994
- (electrostatic) solvation energy =       595.6321828994 (******** kcal/mol)
+                 sol phase energy =      -595.7134296656
+ (electrostatic) solvation energy =       595.7134296656 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.632182899387
-      One-electron energy =  -1001.663003263555
-      Two-electron energy =    318.835603872631
- Nuclear repulsion energy =     80.772045153679
-             COSMO energy =      6.423171337859
+         Total SCF energy =   -595.713429665574
+      One-electron energy =  -1000.809520018832
+      Two-electron energy =    318.025843476627
+ Nuclear repulsion energy =     80.463147694314
+             COSMO energy =      6.607099182317
 
-        Time for solution =      0.6s
+        Time for solution =      0.2s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0306
-    2  -25.8463
-    3  -11.2424
-    4  -10.4201
-    5   -7.8835
-    6   -7.8818
-    7   -7.8818
-    8   -1.2705
-    9   -1.0198
-   10   -0.9324
-   11   -0.6410
-   12   -0.6189
-   13   -0.4291
-   14   -0.4051
-   15   -0.4038
-   16   -0.3757
-   17   -0.3710
-   18   -0.3421
-   19    0.1174
-   20    0.3021
-   21    0.3477
-   22    0.4463
-   23    0.7344
-   24    0.8163
-   25    0.8250
-   26    0.9078
-   27    0.9408
-   28    0.9483
+    1 -103.9783
+    2  -26.0594
+    3  -11.2304
+    4  -10.3673
+    5   -7.8302
+    6   -7.8301
+    7   -7.8300
+    8   -1.4518
+    9   -0.9606
+   10   -0.9316
+   11   -0.6468
+   12   -0.6112
+   13   -0.5389
+   14   -0.5132
+   15   -0.4998
+   16   -0.3683
+   17   -0.3680
+   18   -0.3631
+   19    0.2335
+   20    0.3093
+   21    0.3581
+   22    0.3788
+   23    0.7354
+   24    0.8569
+   25    0.8614
+   26    0.8903
+   27    0.9363
+   28    0.9513
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.270514D+00
-              MO Center=  6.6D-02,  2.8D+00,  7.5D-01, r^2= 4.0D-01
+ Vector    8  Occ=2.000000D+00  E=-1.451839D+00
+              MO Center= -1.7D-01,  2.6D+00,  2.9D-01, r^2= 4.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.820199  2 F  s                 10     -0.251907  2 F  s          
-    11      0.230194  2 F  s          
+    15      0.790488  2 F  s                 10     -0.248634  2 F  s          
+    11      0.237494  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.019841D+00
-              MO Center=  1.8D-01, -7.5D-01,  1.3D-01, r^2= 1.8D+00
+ Vector    9  Occ=2.000000D+00  E=-9.605507D-01
+              MO Center=  1.0D-01, -4.8D-01,  6.1D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.472332  6 Cl s                 34      0.423980  6 Cl s          
-    26     -0.383308  6 Cl s                  6      0.339121  1 C  s          
+    30      0.409324  6 Cl s                 34      0.405788  6 Cl s          
+     6      0.383883  1 C  s                 26     -0.340923  6 Cl s          
 
- Vector   10  Occ=2.000000D+00  E=-9.323662D-01
-              MO Center= -2.7D-02,  7.7D-02, -5.8D-02, r^2= 2.4D+00
+ Vector   10  Occ=2.000000D+00  E=-9.315584D-01
+              MO Center=  6.6D-02, -2.0D-01,  5.3D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.528075  1 C  s                 34     -0.352116  6 Cl s          
-    30     -0.316006  6 Cl s                 26      0.268153  6 Cl s          
-     2      0.198174  1 C  s                  1     -0.180244  1 C  s          
+     6      0.447134  1 C  s                 34     -0.394383  6 Cl s          
+    30     -0.373530  6 Cl s                 26      0.316548  6 Cl s          
+     2      0.165599  1 C  s                 15     -0.161986  2 F  s          
+     1     -0.154735  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.409507D-01
-              MO Center= -1.2D-01,  9.1D-01, -3.5D-02, r^2= 1.3D+00
+ Vector   11  Occ=2.000000D+00  E=-6.468015D-01
+              MO Center= -1.4D-01,  1.4D+00,  5.7D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.339954  1 C  pz                 9      0.260664  1 C  pz         
-    19      0.252105  3 H  s                  3      0.182086  1 C  px         
-     4      0.155043  1 C  py         
+     5      0.299809  1 C  pz                 9      0.221934  1 C  pz         
+    19      0.209594  3 H  s                 17     -0.180549  2 F  py         
+     3      0.168812  1 C  px                18      0.164834  2 F  pz         
+    13     -0.159265  2 F  py                14      0.153151  2 F  pz         
 
- Vector   12  Occ=2.000000D+00  E=-6.188732D-01
-              MO Center= -2.9D-01,  6.4D-01, -4.1D-01, r^2= 1.2D+00
+ Vector   12  Occ=2.000000D+00  E=-6.112353D-01
+              MO Center= -2.3D-01,  1.4D+00, -1.0D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.348119  1 C  px                 7      0.258227  1 C  px         
-    21      0.232177  4 H  s                 23     -0.228361  5 H  s          
-     5     -0.206606  1 C  pz                22      0.164624  4 H  s          
-    24     -0.161409  5 H  s                  9     -0.153854  1 C  pz         
+     3      0.284804  1 C  px                 7      0.259703  1 C  px         
+    16      0.253836  2 F  px                12      0.232707  2 F  px         
+    21      0.182528  4 H  s                 23     -0.179972  5 H  s          
+     5     -0.169826  1 C  pz                 9     -0.154739  1 C  pz         
+    18     -0.150998  2 F  pz         
 
- Vector   13  Occ=2.000000D+00  E=-4.291086D-01
-              MO Center=  2.4D-01, -6.0D-01,  2.7D-01, r^2= 3.5D+00
+ Vector   13  Occ=2.000000D+00  E=-5.389106D-01
+              MO Center= -1.6D-01,  2.3D+00,  2.4D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.465677  6 Cl py                36      0.435626  6 Cl py         
-    28     -0.221582  6 Cl py                 8     -0.177521  1 C  py         
-    17      0.161776  2 F  py         
+    18      0.404741  2 F  pz                14      0.347253  2 F  pz         
+    17      0.297259  2 F  py                13      0.248583  2 F  py         
+    16      0.189897  2 F  px                 4     -0.187572  1 C  py         
+     8     -0.176950  1 C  py                12      0.163877  2 F  px         
 
- Vector   14  Occ=2.000000D+00  E=-4.051273D-01
-              MO Center=  3.6D-01, -1.4D+00,  3.1D-01, r^2= 1.5D+00
+ Vector   14  Occ=2.000000D+00  E=-5.131913D-01
+              MO Center= -2.1D-01,  2.1D+00,  1.1D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.496901  6 Cl pz                37      0.486657  6 Cl pz         
-    31      0.259852  6 Cl px                35      0.254585  6 Cl px         
-    29     -0.234060  6 Cl pz         
+    16      0.461613  2 F  px                12      0.395055  2 F  px         
+    18     -0.262029  2 F  pz                14     -0.224186  2 F  pz         
+     3     -0.194653  1 C  px                24      0.171829  5 H  s          
+    22     -0.170879  4 H  s          
 
- Vector   15  Occ=2.000000D+00  E=-4.038328D-01
+ Vector   15  Occ=2.000000D+00  E=-4.997899D-01
+              MO Center= -1.1D-01,  2.1D+00,  2.7D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.376948  2 F  py                13      0.314322  2 F  py         
+    18     -0.289388  2 F  pz                14     -0.248741  2 F  pz         
+    16     -0.217342  2 F  px                 5      0.200569  1 C  pz         
+    12     -0.185478  2 F  px                19      0.184957  3 H  s          
+
+ Vector   16  Occ=2.000000D+00  E=-3.682542D-01
+              MO Center=  3.0D-01, -1.7D+00,  1.4D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.579487  6 Cl pz                33      0.550017  6 Cl pz         
+    29     -0.263117  6 Cl pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.680491D-01
+              MO Center=  3.0D-01, -1.7D+00,  1.4D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.578144  6 Cl px                31      0.549031  6 Cl px         
+    27     -0.262609  6 Cl px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.631212D-01
+              MO Center=  2.9D-01, -1.6D+00,  1.5D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.574588  6 Cl py                32      0.547325  6 Cl py         
+    28     -0.261404  6 Cl py         
+
+ Vector   19  Occ=0.000000D+00  E= 2.335214D-01
+              MO Center= -1.9D-01,  1.4D+00, -4.9D-02, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.713999  1 C  py                17      0.427775  2 F  py         
+    20      0.400819  3 H  s                  4      0.381196  1 C  py         
+    15     -0.381525  2 F  s                 13      0.260050  2 F  py         
+     9     -0.256021  1 C  pz                 7     -0.241343  1 C  px         
+    18      0.152708  2 F  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 3.092965D-01
+              MO Center= -2.6D-01,  7.3D-01, -3.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.240438  1 C  s                 22     -1.256309  4 H  s          
+    24     -1.243523  5 H  s                 20     -0.808707  3 H  s          
+     8     -0.481823  1 C  py                 9     -0.211759  1 C  pz         
+     1     -0.159475  1 C  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.580873D-01
+              MO Center= -3.7D-01,  7.3D-01, -5.0D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24     -1.492681  5 H  s                 22      1.480929  4 H  s          
+     7     -1.182946  1 C  px                 9      0.693699  1 C  pz         
+     3     -0.272387  1 C  px                 8     -0.162592  1 C  py         
+     5      0.159954  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 3.788229D-01
+              MO Center=  2.6D-01,  9.7D-01,  6.2D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.194204  3 H  s                  9     -1.322880  1 C  pz         
+     7     -0.734318  1 C  px                 6     -0.720414  1 C  s          
+    24     -0.679716  5 H  s                 22     -0.663999  4 H  s          
+     8     -0.356964  1 C  py                 5     -0.230564  1 C  pz         
+    17     -0.158667  2 F  py                15      0.152755  2 F  s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.353997D-01
+              MO Center=  3.0D-01, -1.7D+00,  1.4D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.749431  6 Cl s                 34     -1.602259  6 Cl s          
+    26     -0.420140  6 Cl s                  6     -0.357103  1 C  s          
+     4     -0.242927  1 C  py                36      0.178996  6 Cl py         
+    32     -0.177510  6 Cl py                 8      0.175142  1 C  py         
+    20      0.155928  3 H  s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.568884D-01
+              MO Center=  1.3D-01, -1.1D+00,  3.5D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.044857  6 Cl pz                37     -0.957151  6 Cl pz         
+     9     -0.798832  1 C  pz                20      0.315292  3 H  s          
+    19      0.305782  3 H  s                 29     -0.304364  6 Cl pz         
+     5      0.282889  1 C  pz                 7     -0.270040  1 C  px         
+    31      0.243720  6 Cl px                35     -0.223743  6 Cl px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.613682D-01
+              MO Center=  2.5D-01, -1.3D+00,  1.1D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.076157  6 Cl px                35     -0.990254  6 Cl px         
+     7     -0.608711  1 C  px                27     -0.313097  6 Cl px         
+    33     -0.307364  6 Cl pz                37      0.282674  6 Cl pz         
+    23     -0.272432  5 H  s                  3      0.223834  1 C  px         
+    21      0.203140  4 H  s                 32      0.188632  6 Cl py         
+
+ Vector   26  Occ=0.000000D+00  E= 8.902812D-01
+              MO Center=  2.1D-01, -1.2D+00,  1.0D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.063343  6 Cl py                36     -0.953434  6 Cl py         
+     4     -0.394662  1 C  py                 6     -0.318713  1 C  s          
+    28     -0.310369  6 Cl py                 8      0.286511  1 C  py         
+    31     -0.257739  6 Cl px                35      0.235323  6 Cl px         
+    33     -0.179816  6 Cl pz                37      0.165957  6 Cl pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.363072D-01
+              MO Center= -1.3D-01,  4.1D-01, -1.8D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.155418  1 C  pz                 7      0.733392  1 C  px         
+     5     -0.575302  1 C  pz                33      0.498665  6 Cl pz         
+    37     -0.499157  6 Cl pz                19     -0.435319  3 H  s          
+     3     -0.385009  1 C  px                31      0.284709  6 Cl px         
+    35     -0.285288  6 Cl px                23      0.282469  5 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.512634D-01
+              MO Center= -6.6D-02,  7.0D-01,  4.5D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.065866  1 C  px                 9     -0.704188  1 C  pz         
+     3     -0.595770  1 C  px                21     -0.465056  4 H  s          
+    23      0.435149  5 H  s                 35     -0.429800  6 Cl px         
+    31      0.420307  6 Cl px                 5      0.389917  1 C  pz         
+    37      0.289141  6 Cl pz                33     -0.283918  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   0.13252462 y =   0.14529753 z =   0.26052425
+
+ moments of inertia (a.u.)
+ ------------------
+         937.821626946599         106.838886792985           0.006051824128
+         106.838886792985          29.474896061391         -18.584977560476
+           0.006051824128         -18.584977560476         946.564752720158
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.30   1.99  0.40  1.50  1.07  1.34
+    2 F    9     9.48   1.98  0.44  2.43  1.55  3.07
+    3 H    1     0.73   0.52  0.21
+    4 H    1     0.76   0.48  0.28
+    5 H    1     0.76   0.48  0.28
+    6 Cl  17    17.97   2.00  1.96  5.91  1.04  2.94  1.00  3.13
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.538629      0.000000      4.058994
+     1   0 1 0      1.696294      0.000000      6.390221
+     1   0 0 1     -0.613431      0.000000      8.269297
+
+     2   2 0 0    -20.275567      0.000000     12.722754
+     2   1 1 0      2.627127      0.000000    -51.086987
+     2   1 0 1     -0.033064      0.000000      1.210017
+     2   0 2 0    -41.881393      0.000000    450.037572
+     2   0 1 1     -0.413837      0.000000      9.376961
+     2   0 0 2    -20.074627      0.000000     10.092569
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.320669   2.037720  -0.165611    0.017452  -0.062945   0.015037
+   2 F      -0.326031   5.076317   0.587337    0.017851   0.047579   0.043166
+   3 H       0.646094   1.930441   1.448687   -0.035923   0.042533  -0.051485
+   4 H       0.711572   1.566825  -1.861062    0.000193  -0.018928  -0.003120
+   5 H      -2.160480   1.161770  -0.180588    0.001504  -0.018382  -0.004105
+   6 Cl      0.571771  -3.304823   0.268817   -0.001077   0.010143   0.000506
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     3
+ neb: final energy  -595.71342966557381     
+ neb: running bead                     4
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.34715362    1.84182506   -0.25670679     2.000
+     2   -0.17222665    5.18257697    0.87987457     1.720
+     3    0.56087750    2.02667725    1.33247862     1.300
+     4    0.67942035    1.47057316   -1.96257887     1.300
+     5   -2.21576619    1.06756005   -0.27814402     1.300
+     6    0.61710633   -3.12096125    0.38265966     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     17,     0 )       0
+    2 (     24,     0 )       0
+    3 (     10,     0 )       0
+    4 (     14,     0 )       0
+    5 (     14,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      107
+ molecular surface =    107.374 angstrom**2
+ molecular volume  =     66.224 angstrom**3
+ G(cav/disp)       =      1.397 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     101.3s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     101.3s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.6643744503  1.99D-06  6.26D-07    101.4
+                 2     -595.6643744494  6.62D-08  3.13D-08    101.5
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.6643744494
+ (electrostatic) solvation energy =       595.6643744494 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.664374449405
+      One-electron energy =  -1000.301174579964
+      Two-electron energy =    317.945783319714
+ Nuclear repulsion energy =     80.117626461639
+             COSMO energy =      6.573390349207
+
+        Time for solution =      0.2s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9849
+    2  -25.9990
+    3  -11.2424
+    4  -10.3739
+    5   -7.8368
+    6   -7.8365
+    7   -7.8365
+    8   -1.3898
+    9   -0.9743
+   10   -0.9341
+   11   -0.6527
+   12   -0.6083
+   13   -0.4847
+   14   -0.4846
+   15   -0.4578
+   16   -0.3732
+   17   -0.3729
+   18   -0.3625
+   19    0.1637
+   20    0.3066
+   21    0.3530
+   22    0.3861
+   23    0.7373
+   24    0.8448
+   25    0.8520
+   26    0.9125
+   27    0.9349
+   28    0.9422
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.389832D+00
+              MO Center= -9.1D-02,  2.7D+00,  4.5D-01, r^2= 4.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.803084  2 F  s                 10     -0.250684  2 F  s          
+    11      0.237516  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.742704D-01
+              MO Center=  7.8D-02, -3.1D-01,  5.0D-02, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.410935  1 C  s                 30      0.387717  6 Cl s          
+    34      0.373700  6 Cl s                 26     -0.320553  6 Cl s          
+     2      0.161790  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.341110D-01
+              MO Center=  9.7D-02, -3.8D-01,  6.8D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.426113  1 C  s                 34     -0.423988  6 Cl s          
+    30     -0.397507  6 Cl s                 26      0.337555  6 Cl s          
+     2      0.165532  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.527039D-01
+              MO Center= -1.3D-01,  1.1D+00,  1.4D-02, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.336040  1 C  pz                19      0.243232  3 H  s          
+     9      0.234981  1 C  pz                 3      0.188859  1 C  px         
+    17     -0.154705  2 F  py         
+
+ Vector   12  Occ=2.000000D+00  E=-6.082534D-01
+              MO Center= -2.6D-01,  9.4D-01, -2.9D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.336215  1 C  px                 7      0.264116  1 C  px         
+    21      0.223227  4 H  s                 23     -0.219904  5 H  s          
+     5     -0.200592  1 C  pz                22      0.159759  4 H  s          
+     9     -0.157815  1 C  pz                24     -0.157358  5 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-4.846987D-01
+              MO Center= -1.2D-01,  2.6D+00,  4.2D-01, r^2= 8.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.596080  2 F  px                12      0.505211  2 F  px         
+
+ Vector   14  Occ=2.000000D+00  E=-4.846130D-01
+              MO Center= -8.2D-02,  2.6D+00,  4.1D-01, r^2= 8.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.588902  2 F  pz                14      0.499307  2 F  pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.578239D-01
+              MO Center= -5.2D-02,  1.9D+00,  3.3D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.495464  2 F  py                13      0.412271  2 F  py         
+     8     -0.198924  1 C  py                32      0.162914  6 Cl py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.731686D-01
+              MO Center=  3.2D-01, -1.6D+00,  2.0D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.578715  6 Cl pz                33      0.553622  6 Cl pz         
+    29     -0.264379  6 Cl pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.728954D-01
+              MO Center=  3.2D-01, -1.6D+00,  2.0D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.574729  6 Cl px                31      0.550170  6 Cl px         
+    27     -0.262678  6 Cl px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.624992D-01
+              MO Center=  2.8D-01, -1.1D+00,  2.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.555362  6 Cl py                32      0.520685  6 Cl py         
+    28     -0.249058  6 Cl py                17     -0.209897  2 F  py         
+    13     -0.167054  2 F  py         
+
+ Vector   19  Occ=0.000000D+00  E= 1.636715D-01
+              MO Center= -1.9D-01,  1.3D+00, -6.9D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.650307  1 C  py                 4      0.415682  1 C  py         
+    17      0.344251  2 F  py                15     -0.243402  2 F  s          
+    13      0.226423  2 F  py                 6      0.181547  1 C  s          
+     7     -0.177574  1 C  px                18      0.171546  2 F  pz         
+    36      0.161443  6 Cl py                 9     -0.158810  1 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 3.065776D-01
+              MO Center= -3.3D-01,  6.8D-01, -4.8D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.192824  1 C  s                 22     -1.301837  4 H  s          
+    24     -1.285225  5 H  s                 20     -0.630587  3 H  s          
+     8     -0.423675  1 C  py                 9     -0.312817  1 C  pz         
+     1     -0.153702  1 C  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.530297D-01
+              MO Center= -4.0D-01,  6.8D-01, -5.7D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.509159  4 H  s                 24     -1.513828  5 H  s          
+     7     -1.196166  1 C  px                 9      0.713530  1 C  pz         
+     3     -0.267380  1 C  px                 8     -0.163499  1 C  py         
+     5      0.158819  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 3.861413D-01
+              MO Center=  2.8D-01,  1.0D+00,  6.8D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.416367  3 H  s                  9     -1.370949  1 C  pz         
+     6     -0.908853  1 C  s                  7     -0.775997  1 C  px         
+    24     -0.637408  5 H  s                 22     -0.592262  4 H  s          
+     8     -0.353747  1 C  py                 5     -0.210050  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.373165D-01
+              MO Center=  3.5D-01, -1.7D+00,  2.2D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.753812  6 Cl s                 34     -1.607399  6 Cl s          
+    26     -0.420448  6 Cl s                  6     -0.331428  1 C  s          
+    32     -0.241427  6 Cl py                36      0.235463  6 Cl py         
+     4     -0.188739  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.447615D-01
+              MO Center=  9.7D-02, -8.4D-01,  1.7D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.948430  6 Cl pz                 9      0.900278  1 C  pz         
+    37      0.855298  6 Cl pz                 7      0.360832  1 C  px         
+    20     -0.357343  3 H  s                 19     -0.345971  3 H  s          
+     5     -0.336493  1 C  pz                31     -0.302149  6 Cl px         
+    29      0.277195  6 Cl pz                35      0.273210  6 Cl px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.520297D-01
+              MO Center=  2.5D-01, -1.0D+00,  1.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.001615  6 Cl px                35     -0.910993  6 Cl px         
+     7     -0.680347  1 C  px                33     -0.384197  6 Cl pz         
+    37      0.349706  6 Cl pz                23     -0.295500  5 H  s          
+    27     -0.292100  6 Cl px                 3      0.277732  1 C  px         
+    21      0.248840  4 H  s                  9      0.197100  1 C  pz         
+
+ Vector   26  Occ=0.000000D+00  E= 9.124678D-01
+              MO Center=  2.3D-01, -1.1D+00,  1.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.025226  6 Cl py                36     -0.951390  6 Cl py         
+    33     -0.353796  6 Cl pz                31     -0.347751  6 Cl px         
+    37      0.341356  6 Cl pz                35      0.331454  6 Cl px         
+     6     -0.296079  1 C  s                 28     -0.296659  6 Cl py         
+     9     -0.270854  1 C  pz                19      0.258247  3 H  s          
+
+ Vector   27  Occ=0.000000D+00  E= 9.348995D-01
+              MO Center= -7.5D-02,  7.0D-02, -1.8D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.059509  1 C  pz                 7      0.757702  1 C  px         
+     5     -0.511841  1 C  pz                37     -0.498184  6 Cl pz         
+    36     -0.491301  6 Cl py                33      0.487526  6 Cl pz         
+    32      0.477989  6 Cl py                 3     -0.389506  1 C  px         
+    19     -0.344847  3 H  s                 23      0.326559  5 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.421549D-01
+              MO Center= -4.7D-02,  4.3D-01,  4.7D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.001599  1 C  px                 9     -0.746857  1 C  pz         
+     3     -0.553879  1 C  px                35     -0.510900  6 Cl px         
+    31      0.491282  6 Cl px                21     -0.450781  4 H  s          
+     5      0.405151  1 C  pz                23      0.390652  5 H  s          
+    37      0.376725  6 Cl pz                33     -0.364704  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   0.19072887 y =   0.23230189 z =   0.37833411
+
+ moments of inertia (a.u.)
+ ------------------
+         911.836531157972          95.267239974143          -1.500189197776
+          95.267239974143          35.040654339042         -32.647463325637
+          -1.500189197776         -32.647463325637         913.890197606701
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.33   1.99  0.42  1.47  1.09  1.37
+    2 F    9     9.55   1.98  0.44  2.43  1.56  3.13
+    3 H    1     0.70   0.53  0.17
+    4 H    1     0.74   0.48  0.26
+    5 H    1     0.74   0.48  0.26
+    6 Cl  17    17.94   2.00  1.96  5.91  1.05  2.94  0.99  3.10
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.670017      0.000000      5.882378
+     1   0 1 0      0.934921      0.000000      9.202612
+     1   0 0 1     -1.012408      0.000000     11.975600
+
+     2   2 0 0    -20.053674      0.000000     13.149811
+     2   1 1 0      2.360397      0.000000    -44.840591
+     2   1 0 1     -0.117911      0.000000      3.215512
+     2   0 2 0    -43.565527      0.000000    435.082329
+     2   0 1 1     -1.353015      0.000000     17.418237
+     2   0 0 2    -20.195592      0.000000     15.556866
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.347154   1.841825  -0.256707    0.027004  -0.037561   0.038097
+   2 F      -0.172227   5.182577   0.879875    0.018829   0.036212   0.041867
+   3 H       0.560878   2.026677   1.332479   -0.048135   0.029510  -0.075872
+   4 H       0.679420   1.470573  -1.962579   -0.001825  -0.019914   0.000082
+   5 H      -2.215766   1.067560  -0.278144    0.005651  -0.018729  -0.004332
+   6 Cl      0.617106  -3.120961   0.382660   -0.001523   0.010481   0.000159
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     4
+ neb: final energy  -595.66437444940459     
+ neb: running bead                     5
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.36422087    1.62700656   -0.33667499     2.000
+     2   -0.02258570    5.29133439    1.16636176     1.720
+     3    0.46917865    2.14022818    1.20881219     1.300
+     4    0.64864161    1.37803548   -2.05593089     1.300
+     5   -2.26488674    0.97734264   -0.36939076     1.300
+     6    0.65613159   -2.94569326    0.48440791     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     19,     0 )       0
+    2 (     25,     0 )       0
+    3 (      9,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     27,     0 )       0
+ number of -cosmo- surface points =      109
+ molecular surface =    108.843 angstrom**2
+ molecular volume  =     67.261 angstrom**3
+ G(cav/disp)       =      1.404 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     101.7s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     101.7s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.6316658442  2.62D-06  7.25D-07    101.7
+                 2     -595.6316658421  7.69D-08  3.76D-08    101.8
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.6316658421
+ (electrostatic) solvation energy =       595.6316658421 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.631665842107
+      One-electron energy =  -1000.350849016391
+      Two-electron energy =    318.108855350394
+ Nuclear repulsion energy =     80.085343284184
+             COSMO energy =      6.524984539706
+
+        Time for solution =      0.2s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0023
+    2  -25.9161
+    3  -11.2522
+    4  -10.3914
+    5   -7.8545
+    6   -7.8537
+    7   -7.8537
+    8   -1.3235
+    9   -0.9951
+   10   -0.9390
+   11   -0.6606
+   12   -0.6214
+   13   -0.4276
+   14   -0.4272
+   15   -0.4202
+   16   -0.3855
+   17   -0.3851
+   18   -0.3576
+   19    0.1204
+   20    0.3020
+   21    0.3480
+   22    0.4084
+   23    0.7364
+   24    0.8286
+   25    0.8381
+   26    0.9223
+   27    0.9340
+   28    0.9355
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.323484D+00
+              MO Center= -1.2D-02,  2.8D+00,  6.1D-01, r^2= 4.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.813803  2 F  s                 10     -0.251532  2 F  s          
+    11      0.233770  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.951335D-01
+              MO Center=  9.5D-02, -4.1D-01,  5.7D-02, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.408021  6 Cl s                  6      0.400918  1 C  s          
+    34      0.379465  6 Cl s                 26     -0.334218  6 Cl s          
+     2      0.157771  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.390097D-01
+              MO Center=  7.2D-02, -2.7D-01,  4.5D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.449586  1 C  s                 34     -0.413267  6 Cl s          
+    30     -0.382891  6 Cl s                 26      0.325222  6 Cl s          
+     2      0.179362  1 C  s                  1     -0.158808  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.606159D-01
+              MO Center= -1.3D-01,  9.9D-01, -2.3D-02, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.349893  1 C  pz                19      0.255171  3 H  s          
+     9      0.249441  1 C  pz                 3      0.193793  1 C  px         
+
+ Vector   12  Occ=2.000000D+00  E=-6.213638D-01
+              MO Center= -2.8D-01,  7.6D-01, -3.7D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.350306  1 C  px                 7      0.257424  1 C  px         
+    21      0.233421  4 H  s                 23     -0.229189  5 H  s          
+     5     -0.209598  1 C  pz                22      0.163539  4 H  s          
+    24     -0.161317  5 H  s                  9     -0.154836  1 C  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-4.276106D-01
+              MO Center=  6.3D-02,  1.4D+00,  4.3D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.352483  2 F  px                12      0.290493  2 F  px         
+    18      0.285767  2 F  pz                32      0.273431  6 Cl py         
+    36      0.247365  6 Cl py                14      0.235918  2 F  pz         
+     8     -0.203888  1 C  py                17      0.168794  2 F  py         
+
+ Vector   14  Occ=2.000000D+00  E=-4.271747D-01
+              MO Center= -9.4D-03,  2.6D+00,  5.9D-01, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.457162  2 F  px                18     -0.414106  2 F  pz         
+    12      0.375797  2 F  px                14     -0.340896  2 F  pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.201817D-01
+              MO Center=  3.1D-02,  2.0D+00,  5.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.402929  2 F  py                13      0.334404  2 F  py         
+    18     -0.299676  2 F  pz                14     -0.247764  2 F  pz         
+    16     -0.234924  2 F  px                32      0.207428  6 Cl py         
+    36      0.208400  6 Cl py                12     -0.194402  2 F  px         
+    20     -0.165766  3 H  s                  6      0.157482  1 C  s          
+
+ Vector   16  Occ=2.000000D+00  E=-3.854881D-01
+              MO Center=  3.4D-01, -1.5D+00,  2.6D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.539750  6 Cl pz                33      0.528020  6 Cl pz         
+    29     -0.250922  6 Cl pz                35      0.181270  6 Cl px         
+    31      0.176885  6 Cl px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.851253D-01
+              MO Center=  3.4D-01, -1.5D+00,  2.5D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.536734  6 Cl px                31      0.525868  6 Cl px         
+    27     -0.249782  6 Cl px                37     -0.186860  6 Cl pz         
+    33     -0.183130  6 Cl pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.576006D-01
+              MO Center=  1.8D-01,  4.4D-01,  4.2D-01, r^2= 5.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.446359  6 Cl py                32      0.403796  6 Cl py         
+    17     -0.392349  2 F  py                13     -0.314577  2 F  py         
+    28     -0.193497  6 Cl py                18     -0.173007  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 1.204062D-01
+              MO Center= -1.6D-01,  9.4D-01, -9.7D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.673962  1 C  py                 4      0.428513  1 C  py         
+    36      0.258557  6 Cl py                17      0.231620  2 F  py         
+    32      0.175831  6 Cl py                 7     -0.166930  1 C  px         
+    13      0.157859  2 F  py                18      0.154229  2 F  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 3.020118D-01
+              MO Center= -4.0D-01,  6.1D-01, -6.0D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.136708  1 C  s                 22     -1.344973  4 H  s          
+    24     -1.338675  5 H  s                  9     -0.442514  1 C  pz         
+    20     -0.411266  3 H  s                  8     -0.315248  1 C  py         
+     7     -0.208135  1 C  px                 1     -0.151902  1 C  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.479511D-01
+              MO Center= -4.3D-01,  6.2D-01, -6.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.538611  4 H  s                 24     -1.538743  5 H  s          
+     7     -1.223413  1 C  px                 9      0.721290  1 C  pz         
+     3     -0.264255  1 C  px                 8     -0.164945  1 C  py         
+     5      0.155550  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 4.084202D-01
+              MO Center=  2.9D-01,  1.1D+00,  7.1D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.567570  3 H  s                  9     -1.368292  1 C  pz         
+     6     -1.118845  1 C  s                  7     -0.749062  1 C  px         
+    24     -0.549160  5 H  s                 22     -0.512153  4 H  s          
+     8     -0.478368  1 C  py                 5     -0.193052  1 C  pz         
+    15     -0.171954  2 F  s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.363678D-01
+              MO Center=  4.0D-01, -1.7D+00,  3.1D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.746200  6 Cl s                 34     -1.611830  6 Cl s          
+    26     -0.415485  6 Cl s                 32     -0.305850  6 Cl py         
+     6     -0.292726  1 C  s                 36      0.282066  6 Cl py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.285688D-01
+              MO Center=  1.2D-01, -7.9D-01,  4.9D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.902739  6 Cl pz                 9      0.859034  1 C  pz         
+    37      0.799147  6 Cl pz                 7      0.363526  1 C  px         
+    19     -0.354366  3 H  s                  5     -0.339916  1 C  pz         
+    31     -0.339506  6 Cl px                20     -0.325674  3 H  s          
+    32     -0.312295  6 Cl py                35      0.300338  6 Cl px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.380783D-01
+              MO Center=  2.5D-01, -8.8D-01,  1.7D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.959284  6 Cl px                35     -0.861496  6 Cl px         
+     7     -0.686931  1 C  px                33     -0.423280  6 Cl pz         
+    37      0.381219  6 Cl pz                 3      0.298132  1 C  px         
+    23     -0.296225  5 H  s                 27     -0.280179  6 Cl px         
+     9      0.267399  1 C  pz                21      0.268596  4 H  s          
+
+ Vector   26  Occ=0.000000D+00  E= 9.223352D-01
+              MO Center=  2.4D-01, -1.1D+00,  1.6D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -1.061207  6 Cl py                32      1.044781  6 Cl py         
+    34     -0.414964  6 Cl s                 30      0.392634  6 Cl s          
+    35      0.374927  6 Cl px                31     -0.367994  6 Cl px         
+    37      0.358816  6 Cl pz                33     -0.352631  6 Cl pz         
+     8     -0.316773  1 C  py                28     -0.297418  6 Cl py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.340486D-01
+              MO Center=  3.1D-02,  1.3D-01, -1.7D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.179400  1 C  px                 3     -0.614786  1 C  px         
+     9      0.601757  1 C  pz                35     -0.565883  6 Cl px         
+    31      0.532164  6 Cl px                23      0.462202  5 H  s          
+    36     -0.419348  6 Cl py                32      0.373799  6 Cl py         
+    19     -0.278857  3 H  s                  5     -0.273623  1 C  pz         
+
+ Vector   28  Occ=0.000000D+00  E= 9.355457D-01
+              MO Center= -1.3D-01,  1.8D-01,  3.9D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.202541  1 C  pz                37     -0.633011  6 Cl pz         
+     5     -0.609817  1 C  pz                33      0.595628  6 Cl pz         
+     7     -0.516948  1 C  px                21      0.482960  4 H  s          
+    35      0.325265  6 Cl px                31     -0.296614  6 Cl px         
+     3      0.280000  1 C  px                19     -0.206743  3 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.24624154 y =   0.31271225 z =   0.49038572
+
+ moments of inertia (a.u.)
+ ------------------
+         892.552538456178          82.598539955935          -3.825252304041
+          82.598539955935          42.978891071630         -49.588312661587
+          -3.825252304041         -49.588312661587         886.150551759386
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.35   1.99  0.44  1.45  1.11  1.36
+    2 F    9     9.68   1.98  0.43  2.45  1.57  3.25
+    3 H    1     0.67   0.51  0.16
+    4 H    1     0.72   0.48  0.24
+    5 H    1     0.72   0.48  0.24
+    6 Cl  17    17.86   2.00  1.96  5.91  1.06  2.94  0.98  3.02
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.794323      0.000000      7.618574
+     1   0 1 0     -0.216846      0.000000     11.802870
+     1   0 0 1     -1.492286      0.000000     15.495631
+
+     2   2 0 0    -19.784486      0.000000     13.889756
+     2   1 1 0      1.720438      0.000000    -37.803646
+     2   1 0 1     -0.253712      0.000000      5.972072
+     2   0 2 0    -46.253484      0.000000    422.812485
+     2   0 1 1     -3.184944      0.000000     27.393232
+     2   0 0 2    -20.570359      0.000000     22.737294
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.364221   1.627007  -0.336675    0.027853   0.021379   0.054739
+   2 F      -0.022586   5.291334   1.166362    0.011819   0.014208   0.023561
+   3 H       0.469179   2.140228   1.208812   -0.046024  -0.007396  -0.081629
+   4 H       0.648642   1.378035  -2.055931   -0.002600  -0.016880   0.004729
+   5 H      -2.264887   0.977343  -0.369391    0.009396  -0.015418  -0.002217
+   6 Cl      0.656132  -2.945693   0.484408   -0.000444   0.004107   0.000816
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     5
+ neb: final energy  -595.63166584210740     
+ neb: running bead                     6
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.37847942    1.42560477   -0.40661149     2.000
+     2    0.13138764    5.38535155    1.45587801     1.720
+     3    0.36916803    2.25193558    1.06988787     1.300
+     4    0.61441135    1.28090855   -2.14566706     1.300
+     5   -2.30870223    0.88380059   -0.46288944     1.300
+     6    0.69447340   -2.75934464    0.58698829     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     19,     0 )       0
+    2 (     25,     0 )       0
+    3 (      8,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     27,     0 )       0
+ number of -cosmo- surface points =      108
+ molecular surface =    107.971 angstrom**2
+ molecular volume  =     66.906 angstrom**3
+ G(cav/disp)       =      1.400 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     102.0s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     102.0s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.6262381185  2.98D-06  1.13D-06    102.1
+                 2     -595.6262381163  5.79D-08  2.86D-08    102.2
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.6262381163
+ (electrostatic) solvation energy =       595.6262381163 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.626238116337
+      One-electron energy =  -1001.202061355906
+      Two-electron energy =    318.576435023759
+ Nuclear repulsion energy =     80.512337152907
+             COSMO energy =      6.487051062902
+
+        Time for solution =      0.2s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0282
+    2  -25.8504
+    3  -11.2471
+    4  -10.4176
+    5   -7.8809
+    6   -7.8794
+    7   -7.8794
+    8   -1.2736
+    9   -1.0193
+   10   -0.9392
+   11   -0.6542
+   12   -0.6238
+   13   -0.4264
+   14   -0.4040
+   15   -0.4029
+   16   -0.3790
+   17   -0.3742
+   18   -0.3453
+   19    0.1093
+   20    0.3008
+   21    0.3458
+   22    0.4460
+   23    0.7329
+   24    0.8150
+   25    0.8254
+   26    0.9095
+   27    0.9340
+   28    0.9386
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.273582D+00
+              MO Center=  6.9D-02,  2.8D+00,  7.6D-01, r^2= 4.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.820296  2 F  s                 10     -0.251927  2 F  s          
+    11      0.230336  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.019257D+00
+              MO Center=  1.6D-01, -6.5D-01,  1.1D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.455134  6 Cl s                 34      0.409469  6 Cl s          
+    26     -0.369643  6 Cl s                  6      0.362234  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.391828D-01
+              MO Center=  1.7D-03, -1.5D-02, -2.4D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.508303  1 C  s                 34     -0.371347  6 Cl s          
+    30     -0.338158  6 Cl s                 26      0.286430  6 Cl s          
+     2      0.194567  1 C  s                  1     -0.175149  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.541570D-01
+              MO Center= -1.4D-01,  9.0D-01, -5.4D-02, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.343468  1 C  pz                 9      0.257850  1 C  pz         
+    19      0.255181  3 H  s                  3      0.187123  1 C  px         
+     4      0.157321  1 C  py         
+
+ Vector   12  Occ=2.000000D+00  E=-6.237657D-01
+              MO Center= -2.9D-01,  6.6D-01, -4.2D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.348861  1 C  px                 7      0.256190  1 C  px         
+    21      0.234223  4 H  s                 23     -0.228183  5 H  s          
+     5     -0.210511  1 C  pz                22      0.163333  4 H  s          
+    24     -0.161007  5 H  s                  9     -0.156165  1 C  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-4.264385D-01
+              MO Center=  2.4D-01, -5.7D-01,  2.8D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.463219  6 Cl py                36      0.437666  6 Cl py         
+    28     -0.220472  6 Cl py                 8     -0.176370  1 C  py         
+    17      0.166995  2 F  py         
+
+ Vector   14  Occ=2.000000D+00  E=-4.040131D-01
+              MO Center=  3.6D-01, -1.4D+00,  3.2D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.504585  6 Cl pz                37      0.497348  6 Cl pz         
+    31      0.241313  6 Cl px                29     -0.237988  6 Cl pz         
+    35      0.237866  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-4.028538D-01
               MO Center=  3.6D-01, -1.4D+00,  3.0D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.500272  6 Cl px                35      0.489900  6 Cl px         
-    33     -0.273158  6 Cl pz                37     -0.267464  6 Cl pz         
-    27     -0.235456  6 Cl px         
+    31      0.507230  6 Cl px                35      0.499652  6 Cl px         
+    33     -0.254894  6 Cl pz                37     -0.251206  6 Cl pz         
+    27     -0.239051  6 Cl px         
 
- Vector   16  Occ=2.000000D+00  E=-3.756694D-01
-              MO Center=  6.4D-02,  2.8D+00,  7.5D-01, r^2= 5.0D-01
+ Vector   16  Occ=2.000000D+00  E=-3.789965D-01
+              MO Center=  6.9D-02,  2.8D+00,  7.6D-01, r^2= 5.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.549079  2 F  px                12      0.440164  2 F  px         
-    18     -0.317480  2 F  pz                14     -0.254516  2 F  pz         
+    16      0.554010  2 F  px                12      0.444479  2 F  px         
+    18     -0.307688  2 F  pz                14     -0.247063  2 F  pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.710043D-01
-              MO Center=  7.1D-02,  2.7D+00,  7.4D-01, r^2= 8.8D-01
+ Vector   17  Occ=2.000000D+00  E=-3.742371D-01
+              MO Center=  7.5D-02,  2.7D+00,  7.5D-01, r^2= 8.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.491566  2 F  pz                14      0.392526  2 F  pz         
-    16      0.314566  2 F  px                12      0.252672  2 F  px         
-    20      0.240135  3 H  s                 17     -0.210844  2 F  py         
-     6     -0.186217  1 C  s                 13     -0.178610  2 F  py         
+    18      0.482650  2 F  pz                14      0.385817  2 F  pz         
+    16      0.301308  2 F  px                20      0.251252  3 H  s          
+    17     -0.244804  2 F  py                12      0.242245  2 F  px         
+    13     -0.206024  2 F  py                 6     -0.198414  1 C  s          
 
- Vector   18  Occ=2.000000D+00  E=-3.420770D-01
-              MO Center=  1.0D-01,  2.1D+00,  6.5D-01, r^2= 3.1D+00
+ Vector   18  Occ=2.000000D+00  E=-3.453026D-01
+              MO Center=  1.1D-01,  2.0D+00,  6.6D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.529840  2 F  py                13      0.426040  2 F  py         
-    36     -0.254608  6 Cl py                32     -0.218196  6 Cl py         
-     6      0.213277  1 C  s                 18      0.209098  2 F  pz         
-    14      0.164997  2 F  pz         
+    17      0.515750  2 F  py                13      0.414839  2 F  py         
+    36     -0.264832  6 Cl py                18      0.233071  2 F  pz         
+    32     -0.228059  6 Cl py                 6      0.197584  1 C  s          
+    14      0.184079  2 F  pz         
 
- Vector   19  Occ=0.000000D+00  E= 1.173855D-01
-              MO Center= -1.0D-01,  4.5D-01, -1.1D-01, r^2= 2.3D+00
+ Vector   19  Occ=0.000000D+00  E= 1.093098D-01
+              MO Center= -1.2D-01,  5.3D-01, -1.2D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.738707  1 C  py                 4      0.407044  1 C  py         
-    36      0.406824  6 Cl py                32      0.233915  6 Cl py         
-     7     -0.181241  1 C  px                 6     -0.166886  1 C  s          
-    34      0.161054  6 Cl s          
+     8      0.724406  1 C  py                 4      0.409275  1 C  py         
+    36      0.379982  6 Cl py                32      0.225844  6 Cl py         
+     7     -0.184392  1 C  px                 9     -0.153056  1 C  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.020519D-01
-              MO Center= -4.3D-01,  5.7D-01, -6.8D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 3.008273D-01
+              MO Center= -4.4D-01,  5.6D-01, -6.8D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.090929  1 C  s                 22     -1.367770  4 H  s          
-    24     -1.349960  5 H  s                  9     -0.546811  1 C  pz         
-    20     -0.295561  3 H  s                  7     -0.283945  1 C  px         
-     8     -0.155575  1 C  py                 1     -0.150386  1 C  s          
+     6      2.092968  1 C  s                 24     -1.371927  5 H  s          
+    22     -1.362518  4 H  s                  9     -0.538871  1 C  pz         
+     7     -0.283562  1 C  px                20     -0.277024  3 H  s          
+     8     -0.222756  1 C  py         
 
- Vector   21  Occ=0.000000D+00  E= 3.477203D-01
-              MO Center= -4.6D-01,  5.8D-01, -6.8D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.457552D-01
+              MO Center= -4.4D-01,  5.7D-01, -6.9D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.556217  5 H  s                 22      1.540166  4 H  s          
-     7     -1.251291  1 C  px                 9      0.723450  1 C  pz         
-     3     -0.257602  1 C  px                 8     -0.167493  1 C  py         
+    22      1.552459  4 H  s                 24     -1.543457  5 H  s          
+     7     -1.242698  1 C  px                 9      0.725272  1 C  pz         
+     3     -0.259121  1 C  px                 8     -0.165736  1 C  py         
+     5      0.151352  1 C  pz         
 
- Vector   22  Occ=0.000000D+00  E= 4.463302D-01
-              MO Center=  2.4D-01,  1.2D+00,  6.5D-01, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 4.459707D-01
+              MO Center=  2.5D-01,  1.2D+00,  6.6D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.533856  3 H  s                  9     -1.275329  1 C  pz         
-     6     -1.161729  1 C  s                  8     -0.688565  1 C  py         
-     7     -0.656356  1 C  px                24     -0.467359  5 H  s          
-    22     -0.442934  4 H  s                 15     -0.302713  2 F  s          
-    17      0.268274  2 F  py                 5     -0.189787  1 C  pz         
+    20      2.641497  3 H  s                  9     -1.325131  1 C  pz         
+     6     -1.257553  1 C  s                  7     -0.687047  1 C  px         
+     8     -0.683079  1 C  py                24     -0.474714  5 H  s          
+    22     -0.447607  4 H  s                 15     -0.291402  2 F  s          
+    17      0.258664  2 F  py                 5     -0.183556  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.344451D-01
-              MO Center=  4.5D-01, -1.7D+00,  3.9D-01, r^2= 2.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.329455D-01
+              MO Center=  4.5D-01, -1.7D+00,  3.9D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.725696  6 Cl s                 34     -1.624647  6 Cl s          
-    26     -0.403661  6 Cl s                 32     -0.386339  6 Cl py         
-    36      0.322046  6 Cl py                 6     -0.230103  1 C  s          
+    30      1.730236  6 Cl s                 34     -1.621762  6 Cl s          
+    26     -0.406124  6 Cl s                 32     -0.367651  6 Cl py         
+    36      0.313959  6 Cl py                 6     -0.258792  1 C  s          
 
- Vector   24  Occ=0.000000D+00  E= 8.163369D-01
-              MO Center=  2.1D-01, -9.1D-01,  1.6D-01, r^2= 2.7D+00
+ Vector   24  Occ=0.000000D+00  E= 8.149825D-01
+              MO Center=  1.8D-01, -8.4D-01,  1.4D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.915169  6 Cl pz                37     -0.803231  6 Cl pz         
-     9     -0.615010  1 C  pz                32      0.392855  6 Cl py         
-    31      0.380890  6 Cl px                36     -0.368564  6 Cl py         
-    35     -0.330785  6 Cl px                19      0.322576  3 H  s          
-     8     -0.300631  1 C  py                 5      0.285783  1 C  pz         
+    33      0.897861  6 Cl pz                37     -0.785237  6 Cl pz         
+     9     -0.704627  1 C  pz                32      0.395424  6 Cl py         
+    36     -0.366493  6 Cl py                31      0.351599  6 Cl px         
+    19      0.341356  3 H  s                  8     -0.336099  1 C  py         
+     5      0.304945  1 C  pz                35     -0.304226  6 Cl px         
 
- Vector   25  Occ=0.000000D+00  E= 8.250315D-01
-              MO Center=  2.7D-01, -9.6D-01,  2.2D-01, r^2= 2.7D+00
+ Vector   25  Occ=0.000000D+00  E= 8.253935D-01
+              MO Center=  2.7D-01, -9.2D-01,  2.2D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.972942  6 Cl px                35     -0.871220  6 Cl px         
-     7     -0.552867  1 C  px                33     -0.472321  6 Cl pz         
-    37      0.425369  6 Cl pz                27     -0.283545  6 Cl px         
-     3      0.263475  1 C  px                 9      0.260390  1 C  pz         
-    23     -0.261179  5 H  s                 21      0.250494  4 H  s          
+    31      0.969574  6 Cl px                35     -0.868078  6 Cl px         
+     7     -0.595798  1 C  px                33     -0.452231  6 Cl pz         
+    37      0.407356  6 Cl pz                27     -0.282700  6 Cl px         
+     3      0.275389  1 C  px                23     -0.272525  5 H  s          
+     9      0.260416  1 C  pz                21      0.255216  4 H  s          
 
- Vector   26  Occ=0.000000D+00  E= 9.078315D-01
-              MO Center=  1.4D-01, -7.3D-01,  7.6D-02, r^2= 3.3D+00
+ Vector   26  Occ=0.000000D+00  E= 9.094969D-01
+              MO Center=  1.6D-01, -7.7D-01,  9.7D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.197162  6 Cl py                32     -0.994509  6 Cl py         
-    34      0.786808  6 Cl s                  8      0.637849  1 C  py         
-    30     -0.634637  6 Cl s                 35     -0.361175  6 Cl px         
-    37     -0.324735  6 Cl pz                31      0.311139  6 Cl px         
-    21     -0.283872  4 H  s                 33      0.282753  6 Cl pz         
+    36      1.156508  6 Cl py                32     -0.989393  6 Cl py         
+    34      0.721795  6 Cl s                  8      0.613838  1 C  py         
+    30     -0.595848  6 Cl s                 35     -0.376137  6 Cl px         
+    37     -0.377391  6 Cl pz                33      0.338070  6 Cl pz         
+    31      0.332930  6 Cl px                28      0.276518  6 Cl py         
 
- Vector   27  Occ=0.000000D+00  E= 9.407664D-01
-              MO Center=  1.9D-02,  2.9D-01,  1.8D-02, r^2= 3.1D+00
+ Vector   27  Occ=0.000000D+00  E= 9.340076D-01
+              MO Center=  1.3D-02,  2.9D-01,  1.7D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.249364  1 C  px                 3     -0.641350  1 C  px         
-    35     -0.624716  6 Cl px                 9     -0.545655  1 C  pz         
-    31      0.528720  6 Cl px                23      0.454525  5 H  s          
-    21     -0.395165  4 H  s                 37      0.287995  6 Cl pz         
-     5      0.283201  1 C  pz                33     -0.244982  6 Cl pz         
+     7      1.217694  1 C  px                 3     -0.629398  1 C  px         
+    35     -0.629492  6 Cl px                 9     -0.544257  1 C  pz         
+    31      0.545384  6 Cl px                23      0.446873  5 H  s          
+    21     -0.392815  4 H  s                 37      0.298168  6 Cl pz         
+     5      0.287239  1 C  pz                33     -0.259653  6 Cl pz         
 
- Vector   28  Occ=0.000000D+00  E= 9.483201D-01
-              MO Center= -1.3D-01,  6.2D-02, -1.7D-01, r^2= 3.2D+00
+ Vector   28  Occ=0.000000D+00  E= 9.386347D-01
+              MO Center= -1.1D-01,  4.5D-02, -1.6D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.301652  1 C  pz                37     -0.669901  6 Cl pz         
-     5     -0.660893  1 C  pz                33      0.574115  6 Cl pz         
-     7      0.540395  1 C  px                19     -0.425565  3 H  s          
-     8      0.405957  1 C  py                 3     -0.292330  1 C  px         
-    35     -0.277696  6 Cl px                20     -0.274656  3 H  s          
+     9      1.291263  1 C  pz                37     -0.658806  6 Cl pz         
+     5     -0.639290  1 C  pz                33      0.581551  6 Cl pz         
+     7      0.563535  1 C  px                19     -0.405446  3 H  s          
+     8      0.356877  1 C  py                 3     -0.292704  1 C  px         
+    20     -0.280324  3 H  s                 36     -0.277882  6 Cl py         
 
 
  center of mass
  --------------
- x =   0.30068475 y =   0.39131565 z =   0.59854546
+ x =   0.30299502 y =   0.39687097 z =   0.60523515
 
  moments of inertia (a.u.)
  ------------------
-         867.421450282150          68.236860945430          -6.897156313038
-          68.236860945430          52.641678313282         -67.686537006025
-          -6.897156313038         -67.686537006025         851.313234308418
+         873.356255667252          68.764099418365          -7.230513941503
+          68.764099418365          53.506873869111         -68.034548495085
+          -7.230513941503         -68.034548495085         856.785433282917
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.43   1.99  0.43  1.45  1.16  1.40
-    2 F    9     9.80   1.98  0.42  2.47  1.58  3.35
-    3 H    1     0.65   0.47  0.18
-    4 H    1     0.72   0.48  0.24
+    1 C    6     6.41   1.99  0.44  1.46  1.15  1.37
+    2 F    9     9.79   1.98  0.42  2.47  1.58  3.34
+    3 H    1     0.66   0.49  0.16
+    4 H    1     0.71   0.48  0.23
     5 H    1     0.71   0.48  0.23
-    6 Cl  17    17.69   2.00  1.96  5.91  1.07  2.94  0.95  2.86
+    6 Cl  17    17.72   2.00  1.96  5.91  1.07  2.94  0.96  2.89
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -46207,19 +48621,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.850176      0.000000      9.318910
-     1   0 1 0     -1.615861      0.000000     14.362896
-     1   0 0 1     -1.886863      0.000000     18.892963
+     1   1 0 0     -0.883202      0.000000      9.392537
+     1   0 1 0     -1.497581      0.000000     14.529578
+     1   0 0 1     -1.934599      0.000000     19.103365
 
-     2   2 0 0    -19.602386      0.000000     14.940559
-     2   1 1 0      0.686966      0.000000    -29.684797
-     2   1 0 1     -0.448753      0.000000      9.453126
-     2   0 2 0    -48.005391      0.000000    407.517069
-     2   0 1 1     -5.413479      0.000000     38.480548
-     2   0 0 2    -21.250814      0.000000     31.348419
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -19.609024      0.000000     15.057723
+     2   1 1 0      0.706171      0.000000    -29.868295
+     2   1 0 1     -0.472650      0.000000      9.720256
+     2   0 2 0    -48.133100      0.000000    410.142948
+     2   0 1 1     -5.445822      0.000000     38.802593
+     2   0 0 2    -21.280901      0.000000     31.888477
 
                               NWChem Gradients Module
                               -----------------------
@@ -46236,42 +48647,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.367143   1.371987  -0.399443    0.010646   0.057942   0.032304
-   2 F       0.124049   5.376305   1.438394    0.002069   0.003248   0.005219
-   3 H       0.378320   2.275297   1.093590   -0.021905  -0.032239  -0.046609
-   4 H       0.615905   1.294691  -2.152913   -0.000726  -0.008780   0.005000
-   5 H      -2.318874   0.898455  -0.462387    0.007822  -0.009237   0.001636
-   6 Cl      0.689998  -2.748483   0.580340    0.002093  -0.010934   0.002451
+   1 C      -0.378479   1.425605  -0.406611    0.021521   0.069835   0.054831
+   2 F       0.131388   5.385352   1.455878    0.003454   0.002922   0.006317
+   3 H       0.369168   2.251936   1.069888   -0.034443  -0.042080  -0.070309
+   4 H       0.614411   1.280909  -2.145667   -0.001799  -0.011855   0.006512
+   5 H      -2.308702   0.883801  -0.462889    0.009599  -0.010965   0.000378
+   6 Cl      0.694473  -2.759345   0.586988    0.001667  -0.007857   0.002271
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
+                 |  CPU   |       0.00   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
+                 |  WALL  |       0.00   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     6
- neb: final energy  -595.63218289938698     
+ neb: final energy  -595.62623811633705     
  neb: running bead                     7
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.41265434    1.27251811   -0.49709713     2.000
+     2    0.29301250    5.46901946    1.75436997     1.720
+     3    0.26412162    2.34083582    0.91845836     1.300
+     4    0.58126786    1.17410124   -2.23795130     1.300
+     5   -2.35328430    0.78290795   -0.56285851     1.300
+     6    0.74979670   -2.57112659    0.72266248     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     19,     0 )       0
+    2 (     27,     0 )       0
+    3 (      8,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     27,     0 )       0
+ number of -cosmo- surface points =      110
+ molecular surface =    104.635 angstrom**2
+ molecular volume  =     64.795 angstrom**3
+ G(cav/disp)       =      1.383 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -46280,31 +48717,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.38517685    1.20334287   -0.46548621     2.000
-     2    0.29040615    5.45888768    1.74656323     1.720
-     3    0.26808284    2.37403792    0.93426823     1.300
-     4    0.57580979    1.18411954   -2.24141265     1.300
-     5   -2.35924850    0.79709670   -0.56951909     1.300
-     6    0.73238309   -2.54923328    0.69316745     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   181 )     181
-    2 (     28,   463 )     463
-    3 (      5,    27 )      27
-    4 (     14,   158 )     158
-    5 (     14,   152 )     152
-    6 (     27,   462 )     462
- number of -cosmo- surface points =      110
- molecular surface =     90.416 angstrom**2
- molecular volume  =     55.793 angstrom**3
- G(cav/disp)       =      1.312 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -46340,7 +48752,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at     102.9s
+ Forming initial guess at     102.4s
 
 
  Loading old vectors from job with title :
@@ -46348,7 +48760,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     102.9s
+ Starting SCF solution at     102.4s
 
 
 
@@ -46362,289 +48774,271 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.879D+04 #integrals = 1.768D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6401332050  4.99D-02  1.58D-02    101.0
-                 2     -595.6403827921  3.36D-03  2.74D-03    101.1
-                 3     -595.6403848210  7.29D-04  6.13D-04    101.2
-                 4     -595.6403843438  1.57D-04  1.33D-04    101.2
-                 5     -595.6403839704  3.19D-05  2.69D-05    101.3
-                 6     -595.6403840434  6.25D-06  5.07D-06    101.4
-                 7     -595.6403840321  4.64D-07  2.00D-07    101.5
+                 1     -595.6348444859  3.70D-06  1.18D-06    102.4
+                 2     -595.6348444775  2.73D-07  1.73D-07    102.5
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6403840321
- (electrostatic) solvation energy =       595.6403840321 (******** kcal/mol)
+                 sol phase energy =      -595.6348444775
+ (electrostatic) solvation energy =       595.6348444775 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.640384032090
-      One-electron energy =  -1002.948178011480
-      Two-electron energy =    319.428107715311
- Nuclear repulsion energy =     81.471034962921
-             COSMO energy =      6.408651301158
+         Total SCF energy =   -595.634844477513
+      One-electron energy =  -1001.754902205131
+      Two-electron energy =    318.828428849543
+ Nuclear repulsion energy =     80.827556845079
+             COSMO energy =      6.464072032996
 
-        Time for solution =      0.6s
+        Time for solution =      0.2s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0537
-    2  -25.8204
-    3  -11.2287
-    4  -10.4440
-    5   -7.9075
-    6   -7.9052
-    7   -7.9052
-    8   -1.2481
-    9   -1.0455
-   10   -0.9243
-   11   -0.6240
-   12   -0.6095
-   13   -0.4483
-   14   -0.4209
-   15   -0.4190
-   16   -0.3554
-   17   -0.3535
-   18   -0.3330
-   19    0.1298
-   20    0.3047
-   21    0.3468
-   22    0.4837
-   23    0.7314
-   24    0.8099
-   25    0.8173
-   26    0.8857
-   27    0.9450
-   28    0.9555
+    1 -104.0484
+    2  -25.8221
+    3  -11.2362
+    4  -10.4384
+    5   -7.9018
+    6   -7.8998
+    7   -7.8997
+    8   -1.2499
+    9   -1.0394
+   10   -0.9333
+   11   -0.6376
+   12   -0.6193
+   13   -0.4398
+   14   -0.4177
+   15   -0.4168
+   16   -0.3574
+   17   -0.3551
+   18   -0.3362
+   19    0.1157
+   20    0.3044
+   21    0.3473
+   22    0.4774
+   23    0.7298
+   24    0.8097
+   25    0.8182
+   26    0.8896
+   27    0.9373
+   28    0.9428
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.248061D+00
+ Vector    8  Occ=2.000000D+00  E=-1.249925D+00
               MO Center=  1.5D-01,  2.9D+00,  9.2D-01, r^2= 3.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.822615  2 F  s                 10     -0.252345  2 F  s          
-    11      0.229591  2 F  s          
+    15      0.823406  2 F  s                 10     -0.252405  2 F  s          
+    11      0.229463  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.045457D+00
-              MO Center=  2.2D-01, -8.0D-01,  1.9D-01, r^2= 1.6D+00
+ Vector    9  Occ=2.000000D+00  E=-1.039389D+00
+              MO Center=  2.1D-01, -7.4D-01,  1.8D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.495745  6 Cl s                 34      0.428864  6 Cl s          
-    26     -0.399112  6 Cl s                  6      0.318984  1 C  s          
+    30      0.483501  6 Cl s                 34      0.423839  6 Cl s          
+    26     -0.390335  6 Cl s                  6      0.335223  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.242930D-01
-              MO Center= -7.2D-02,  1.7D-01, -1.2D-01, r^2= 2.1D+00
+ Vector   10  Occ=2.000000D+00  E=-9.333224D-01
+              MO Center= -5.6D-02,  1.2D-01, -8.9D-02, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.566337  1 C  s                 34     -0.331411  6 Cl s          
-    30     -0.291879  6 Cl s                 26      0.245753  6 Cl s          
-     2      0.195458  1 C  s                  1     -0.186070  1 C  s          
+     6      0.550240  1 C  s                 34     -0.343036  6 Cl s          
+    30     -0.307721  6 Cl s                 26      0.259206  6 Cl s          
+     2      0.196751  1 C  s                  1     -0.183539  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.239874D-01
-              MO Center= -1.4D-01,  8.2D-01, -6.0D-02, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-6.376092D-01
+              MO Center= -1.6D-01,  8.3D-01, -8.7D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.316128  1 C  pz                 9      0.258740  1 C  pz         
-    19      0.247023  3 H  s                  4      0.188568  1 C  py         
-     3      0.176367  1 C  px         
+     5      0.322572  1 C  pz                 9      0.257008  1 C  pz         
+    19      0.251783  3 H  s                  4      0.190392  1 C  py         
+     3      0.181791  1 C  px         
 
- Vector   12  Occ=2.000000D+00  E=-6.094881D-01
-              MO Center= -2.8D-01,  5.4D-01, -4.5D-01, r^2= 1.3D+00
+ Vector   12  Occ=2.000000D+00  E=-6.193427D-01
+              MO Center= -2.9D-01,  5.7D-01, -4.6D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.335662  1 C  px                 7      0.256387  1 C  px         
-    21      0.231510  4 H  s                 23     -0.220003  5 H  s          
-     5     -0.210232  1 C  pz                22      0.169447  4 H  s          
-     9     -0.161874  1 C  pz                24     -0.162139  5 H  s          
+     3      0.340530  1 C  px                 7      0.251427  1 C  px         
+    21      0.235438  4 H  s                 23     -0.221862  5 H  s          
+     5     -0.215319  1 C  pz                 9     -0.167566  1 C  pz         
+    22      0.161113  4 H  s                 24     -0.161346  5 H  s          
 
- Vector   13  Occ=2.000000D+00  E=-4.482729D-01
-              MO Center=  2.5D-01, -8.0D-01,  2.5D-01, r^2= 2.5D+00
+ Vector   13  Occ=2.000000D+00  E=-4.397855D-01
+              MO Center=  2.7D-01, -8.2D-01,  2.8D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.475430  6 Cl py                36      0.422751  6 Cl py         
-    28     -0.225588  6 Cl py                 8     -0.182551  1 C  py         
-     4     -0.153338  1 C  py         
+    32      0.476482  6 Cl py                36      0.435695  6 Cl py         
+    28     -0.226343  6 Cl py                 8     -0.175837  1 C  py         
 
- Vector   14  Occ=2.000000D+00  E=-4.208967D-01
-              MO Center=  3.8D-01, -1.3D+00,  3.7D-01, r^2= 1.5D+00
+ Vector   14  Occ=2.000000D+00  E=-4.176857D-01
+              MO Center=  3.9D-01, -1.3D+00,  3.8D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.487963  6 Cl pz                37      0.462196  6 Cl pz         
-    31      0.269273  6 Cl px                35      0.255244  6 Cl px         
-    29     -0.228194  6 Cl pz                32      0.154262  6 Cl py         
+    33      0.497235  6 Cl pz                37      0.476169  6 Cl pz         
+    31      0.245387  6 Cl px                35      0.235136  6 Cl px         
+    29     -0.233057  6 Cl pz                32      0.161231  6 Cl py         
+    36      0.152728  6 Cl py         
 
- Vector   15  Occ=2.000000D+00  E=-4.190481D-01
-              MO Center=  3.7D-01, -1.3D+00,  3.4D-01, r^2= 1.4D+00
+ Vector   15  Occ=2.000000D+00  E=-4.167967D-01
+              MO Center=  3.8D-01, -1.3D+00,  3.7D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.498650  6 Cl px                35      0.472673  6 Cl px         
-    33     -0.292807  6 Cl pz                37     -0.277363  6 Cl pz         
-    27     -0.232952  6 Cl px         
+    31      0.509675  6 Cl px                35      0.487819  6 Cl px         
+    33     -0.269102  6 Cl pz                37     -0.258595  6 Cl pz         
+    27     -0.238711  6 Cl px         
 
- Vector   16  Occ=2.000000D+00  E=-3.553511D-01
-              MO Center=  1.5D-01,  2.9D+00,  9.2D-01, r^2= 4.4D-01
+ Vector   16  Occ=2.000000D+00  E=-3.574146D-01
+              MO Center=  1.5D-01,  2.9D+00,  9.3D-01, r^2= 4.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.564119  2 F  px                12      0.448484  2 F  px         
-    18     -0.300368  2 F  pz                14     -0.238983  2 F  pz         
+    16      0.569824  2 F  px                12      0.452740  2 F  px         
+    18     -0.289854  2 F  pz                14     -0.230616  2 F  pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.534521D-01
-              MO Center=  1.6D-01,  2.8D+00,  9.2D-01, r^2= 5.7D-01
+ Vector   17  Occ=2.000000D+00  E=-3.551325D-01
+              MO Center=  1.6D-01,  2.8D+00,  9.2D-01, r^2= 6.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.528181  2 F  pz                14      0.417341  2 F  pz         
-    16      0.305141  2 F  px                12      0.242134  2 F  px         
-    17     -0.186293  2 F  py                13     -0.155714  2 F  py         
-    20      0.151901  3 H  s          
+    18      0.526560  2 F  pz                14      0.415680  2 F  pz         
+    16      0.293172  2 F  px                12      0.232412  2 F  px         
+    17     -0.205267  2 F  py                13     -0.171062  2 F  py         
+    20      0.168447  3 H  s          
 
- Vector   18  Occ=2.000000D+00  E=-3.329979D-01
-              MO Center=  1.5D-01,  2.5D+00,  8.3D-01, r^2= 1.7D+00
+ Vector   18  Occ=2.000000D+00  E=-3.362247D-01
+              MO Center=  1.5D-01,  2.5D+00,  8.4D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.552940  2 F  py                13      0.449996  2 F  py         
-     6      0.294668  1 C  s                 20     -0.267796  3 H  s          
-    18      0.194480  2 F  pz                 9      0.190073  1 C  pz         
-    14      0.157154  2 F  pz         
+    17      0.550198  2 F  py                13      0.447097  2 F  py         
+     6      0.284134  1 C  s                 20     -0.261730  3 H  s          
+    18      0.210704  2 F  pz                 9      0.179683  1 C  pz         
+    14      0.169671  2 F  pz                36     -0.153125  6 Cl py         
 
- Vector   19  Occ=0.000000D+00  E= 1.298196D-01
-              MO Center= -5.5D-02,  1.6D-01, -8.8D-02, r^2= 2.4D+00
+ Vector   19  Occ=0.000000D+00  E= 1.156950D-01
+              MO Center= -8.7D-02,  2.7D-01, -1.2D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.775487  1 C  py                36      0.524856  6 Cl py         
-     6     -0.374598  1 C  s                  4      0.366980  1 C  py         
-    32      0.263849  6 Cl py                34      0.264822  6 Cl s          
-     7     -0.215247  1 C  px                 9     -0.202910  1 C  pz         
-    37     -0.157460  6 Cl pz                35     -0.152667  6 Cl px         
+     8      0.755080  1 C  py                36      0.472955  6 Cl py         
+     4      0.373430  1 C  py                 6     -0.265829  1 C  s          
+    32      0.251740  6 Cl py                34      0.222581  6 Cl s          
+     7     -0.213424  1 C  px                 9     -0.209998  1 C  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.047266D-01
-              MO Center= -4.8D-01,  5.1D-01, -7.3D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 3.044271D-01
+              MO Center= -4.9D-01,  5.0D-01, -7.2D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.041604  1 C  s                 24     -1.383324  5 H  s          
-    22     -1.358861  4 H  s                  9     -0.620485  1 C  pz         
-     7     -0.353183  1 C  px                20     -0.212168  3 H  s          
+     6      2.072475  1 C  s                 24     -1.398594  5 H  s          
+    22     -1.354430  4 H  s                  9     -0.580240  1 C  pz         
+     7     -0.324616  1 C  px                20     -0.221921  3 H  s          
+     8     -0.176933  1 C  py         
 
- Vector   21  Occ=0.000000D+00  E= 3.467800D-01
-              MO Center= -4.5D-01,  5.2D-01, -7.3D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.472876D-01
+              MO Center= -4.4D-01,  5.2D-01, -7.5D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.544369  4 H  s                 24     -1.521443  5 H  s          
-     7     -1.250117  1 C  px                 9      0.724854  1 C  pz         
-     3     -0.252064  1 C  px                 8     -0.161899  1 C  py         
+    22      1.576357  4 H  s                 24     -1.541212  5 H  s          
+     7     -1.263723  1 C  px                 9      0.736628  1 C  pz         
+     3     -0.252993  1 C  px                 8     -0.162313  1 C  py         
 
- Vector   22  Occ=0.000000D+00  E= 4.837066D-01
-              MO Center=  1.8D-01,  1.2D+00,  5.4D-01, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 4.773767D-01
+              MO Center=  1.8D-01,  1.2D+00,  5.5D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.484924  3 H  s                  6     -1.194532  1 C  s          
-     9     -1.167927  1 C  pz                 8     -0.856963  1 C  py         
-     7     -0.566424  1 C  px                24     -0.393344  5 H  s          
-    22     -0.370711  4 H  s                 15     -0.346257  2 F  s          
-    17      0.324870  2 F  py                 5     -0.185488  1 C  pz         
+    20      2.557271  3 H  s                  6     -1.235340  1 C  s          
+     9     -1.227756  1 C  pz                 8     -0.830699  1 C  py         
+     7     -0.603911  1 C  px                24     -0.422126  5 H  s          
+    22     -0.396321  4 H  s                 15     -0.329856  2 F  s          
+    17      0.312821  2 F  py                 5     -0.183066  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.313892D-01
-              MO Center=  4.9D-01, -1.7D+00,  4.7D-01, r^2= 2.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.297531D-01
+              MO Center=  5.0D-01, -1.7D+00,  4.8D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.706886  6 Cl s                 34     -1.644700  6 Cl s          
-    32     -0.429286  6 Cl py                26     -0.392630  6 Cl s          
-    36      0.325529  6 Cl py                 6     -0.209337  1 C  s          
-     8     -0.157505  1 C  py         
+    30      1.714366  6 Cl s                 34     -1.634372  6 Cl s          
+    32     -0.405687  6 Cl py                26     -0.397209  6 Cl s          
+    36      0.323034  6 Cl py                 6     -0.241546  1 C  s          
 
- Vector   24  Occ=0.000000D+00  E= 8.098708D-01
-              MO Center=  2.7D-01, -9.4D-01,  2.6D-01, r^2= 2.5D+00
+ Vector   24  Occ=0.000000D+00  E= 8.096733D-01
+              MO Center=  2.3D-01, -8.8D-01,  2.4D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.906670  6 Cl pz                37     -0.796066  6 Cl pz         
-    32      0.496064  6 Cl py                36     -0.485880  6 Cl py         
-     9     -0.428669  1 C  pz                31      0.395104  6 Cl px         
-    35     -0.340022  6 Cl px                 8     -0.316209  1 C  py         
-    19      0.295654  3 H  s                 29     -0.264136  6 Cl pz         
+    33      0.927417  6 Cl pz                37     -0.811886  6 Cl pz         
+     9     -0.558456  1 C  pz                32      0.464281  6 Cl py         
+    36     -0.440955  6 Cl py                 8     -0.343149  1 C  py         
+    19      0.313305  3 H  s                 31      0.296000  6 Cl px         
+    29     -0.270698  6 Cl pz                 5      0.268685  1 C  pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.172613D-01
-              MO Center=  3.1D-01, -1.0D+00,  2.8D-01, r^2= 2.5D+00
+ Vector   25  Occ=0.000000D+00  E= 8.182006D-01
+              MO Center=  3.1D-01, -9.7D-01,  2.8D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.993907  6 Cl px                35     -0.898724  6 Cl px         
-    33     -0.513164  6 Cl pz                37      0.466628  6 Cl pz         
-     7     -0.416247  1 C  px                27     -0.288413  6 Cl px         
-    23     -0.231099  5 H  s                 21      0.225878  4 H  s          
-     3      0.220436  1 C  px                 9      0.213745  1 C  pz         
+    31      1.011751  6 Cl px                35     -0.909969  6 Cl px         
+     7     -0.490721  1 C  px                33     -0.425854  6 Cl pz         
+    37      0.389437  6 Cl pz                27     -0.294059  6 Cl px         
+    23     -0.248589  5 H  s                  3      0.236336  1 C  px         
+    21      0.220235  4 H  s                 32      0.212008  6 Cl py         
 
- Vector   26  Occ=0.000000D+00  E= 8.857074D-01
-              MO Center=  1.4D-01, -6.2D-01,  8.7D-02, r^2= 3.3D+00
+ Vector   26  Occ=0.000000D+00  E= 8.895707D-01
+              MO Center=  1.2D-01, -5.8D-01,  9.4D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.213695  6 Cl py                34      1.025019  6 Cl s          
-    32     -0.884407  6 Cl py                 8      0.849081  1 C  py         
-    30     -0.747160  6 Cl s                 37     -0.505009  6 Cl pz         
-    35     -0.447027  6 Cl px                33      0.400061  6 Cl pz         
-    31      0.346591  6 Cl px                 4     -0.344717  1 C  py         
+    36      1.154828  6 Cl py                34      0.912505  6 Cl s          
+    32     -0.883640  6 Cl py                 8      0.796890  1 C  py         
+    30     -0.687560  6 Cl s                 37     -0.495077  6 Cl pz         
+    35     -0.435752  6 Cl px                33      0.403521  6 Cl pz         
+    31      0.353380  6 Cl px                 4     -0.349402  1 C  py         
 
- Vector   27  Occ=0.000000D+00  E= 9.450301D-01
-              MO Center= -2.9D-02,  3.4D-01, -5.6D-03, r^2= 2.9D+00
+ Vector   27  Occ=0.000000D+00  E= 9.372608D-01
+              MO Center= -1.0D-01,  3.1D-01,  2.8D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.239387  1 C  px                 9     -0.665098  1 C  pz         
-     3     -0.638398  1 C  px                35     -0.583645  6 Cl px         
-    23      0.456175  5 H  s                 31      0.443874  6 Cl px         
-    21     -0.439513  4 H  s                  5      0.345283  1 C  pz         
-    37      0.322208  6 Cl pz                33     -0.247615  6 Cl pz         
+     7      1.040111  1 C  px                 9     -0.950864  1 C  pz         
+     3     -0.524243  1 C  px                35     -0.506931  6 Cl px         
+     5      0.489813  1 C  pz                21     -0.480126  4 H  s          
+    37      0.460900  6 Cl pz                31      0.400330  6 Cl px         
+    23      0.373509  5 H  s                 33     -0.375076  6 Cl pz         
 
- Vector   28  Occ=0.000000D+00  E= 9.554614D-01
-              MO Center= -1.4D-01,  1.2D-01, -2.3D-01, r^2= 2.9D+00
+ Vector   28  Occ=0.000000D+00  E= 9.428453D-01
+              MO Center= -5.1D-02,  1.2D-01, -2.5D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.277983  1 C  pz                 5     -0.657132  1 C  pz         
-     7      0.633803  1 C  px                37     -0.580310  6 Cl pz         
-     8      0.533884  1 C  py                33      0.444196  6 Cl pz         
-    19     -0.431787  3 H  s                  3     -0.337158  1 C  px         
-    36     -0.311549  6 Cl py                20     -0.279302  3 H  s          
+     9      1.041082  1 C  pz                 7      0.915057  1 C  px         
+     8      0.550074  1 C  py                 5     -0.527326  1 C  pz         
+    37     -0.495709  6 Cl pz                 3     -0.471229  1 C  px         
+    19     -0.407609  3 H  s                 33      0.404297  6 Cl pz         
+    35     -0.405218  6 Cl px                23      0.354516  5 H  s          
 
 
  center of mass
  --------------
- x =   0.36205607 y =   0.48406252 z =   0.72392329
+ x =   0.36692977 y =   0.48694911 z =   0.73544164
 
  moments of inertia (a.u.)
  ------------------
-         849.805035708707          53.389161222675         -11.763514313963
-          53.389161222675          66.582413794021         -87.550025004367
-         -11.763514313963         -87.550025004367         821.446448441963
+         858.618491594849          56.143188213492         -12.826456201447
+          56.143188213492          68.639952099140         -84.086132307722
+         -12.826456201447         -84.086132307722         830.052979353868
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.55   1.99  0.41  1.48  1.21  1.47
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.37
-    3 H    1     0.65   0.46  0.19
-    4 H    1     0.72   0.48  0.24
+    1 C    6     6.50   1.99  0.42  1.48  1.19  1.42
+    2 F    9     9.83   1.98  0.42  2.47  1.58  3.38
+    3 H    1     0.66   0.47  0.19
+    4 H    1     0.71   0.48  0.23
     5 H    1     0.72   0.48  0.24
-    6 Cl  17    17.53   2.00  1.96  5.91  1.09  2.95  0.93  2.70
+    6 Cl  17    17.59   2.00  1.96  5.91  1.08  2.95  0.94  2.76
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -46653,19 +49047,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.908945      0.000000     11.237751
-     1   0 1 0     -2.548018      0.000000     17.368335
-     1   0 0 1     -2.196408      0.000000     22.833335
+     1   1 0 0     -0.968503      0.000000     11.399836
+     1   0 1 0     -2.389092      0.000000     17.444977
+     1   0 0 1     -2.306015      0.000000     23.209658
 
-     2   2 0 0    -19.608764      0.000000     16.737213
-     2   1 1 0     -0.398686      0.000000    -20.814892
-     2   1 0 1     -0.757321      0.000000     14.574442
-     2   0 2 0    -48.334867      0.000000    395.032890
-     2   0 1 1     -7.384335      0.000000     51.517947
-     2   0 0 2    -22.195029      0.000000     43.143731
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -19.609800      0.000000     17.297305
+     2   1 1 0     -0.307472      0.000000    -22.042891
+     2   1 0 1     -0.817429      0.000000     15.334997
+     2   0 2 0    -48.789708      0.000000    398.760113
+     2   0 1 1     -7.409269      0.000000     50.051509
+     2   0 0 2    -22.208977      0.000000     44.229859
 
                               NWChem Gradients Module
                               -----------------------
@@ -46682,42 +49073,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.385177   1.203343  -0.465486    0.006425   0.060344   0.025357
-   2 F       0.290406   5.458888   1.746563   -0.001093   0.004428  -0.000267
-   3 H       0.268083   2.374038   0.934268   -0.012715  -0.039341  -0.032987
-   4 H       0.575810   1.184120  -2.241413    0.000279  -0.004900   0.003341
-   5 H      -2.359248   0.797097  -0.569519    0.004050  -0.005472   0.001463
-   6 Cl      0.732383  -2.549233   0.693167    0.003055  -0.015059   0.003093
+   1 C      -0.412654   1.272518  -0.497097    0.124897   0.053544   0.010817
+   2 F       0.293013   5.469019   1.754370   -0.000461   0.003867   0.000704
+   3 H       0.264122   2.340836   0.918458   -0.019970  -0.050271  -0.046917
+   4 H       0.581268   1.174101  -2.237951   -0.036942   0.000000   0.017168
+   5 H      -2.353284   0.782908  -0.562859    0.010698  -0.006510   0.002638
+   6 Cl      0.749797  -2.571127   0.722662   -0.078221  -0.000630   0.015590
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     7
- neb: final energy  -595.64038403209020     
+ neb: final energy  -595.63484447751262     
  neb: running bead                     8
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.42219859    1.11297728   -0.55639331     2.000
+     2    0.46031239    5.55551195    2.06080201     1.720
+     3    0.15958891    2.41292194    0.76293324     1.300
+     4    0.52842165    1.08101951   -2.33139083     1.300
+     5   -2.39149026    0.68028312   -0.66568625     1.300
+     6    0.78762347   -2.37445815    0.82731877     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     29,     0 )       0
+    3 (      7,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     25,     0 )       0
+ number of -cosmo- surface points =      108
+ molecular surface =    103.804 angstrom**2
+ molecular volume  =     64.098 angstrom**3
+ G(cav/disp)       =      1.379 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -46726,31 +49143,1064 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     102.8s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     102.8s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.6454661621  1.85D-06  7.86D-07    102.8
+                 2     -595.6454661622  9.97D-08  3.61D-08    102.9
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.6454661622
+ (electrostatic) solvation energy =       595.6454661622 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.645466162169
+      One-electron energy =  -1002.906008451636
+      Two-electron energy =    319.323845175417
+ Nuclear repulsion energy =     81.477414539486
+             COSMO energy =      6.459282574564
+
+        Time for solution =      0.1s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0660
+    2  -25.8125
+    3  -11.2271
+    4  -10.4570
+    5   -7.9206
+    6   -7.9179
+    7   -7.9179
+    8   -1.2394
+    9   -1.0629
+   10   -0.9252
+   11   -0.6233
+   12   -0.6110
+   13   -0.4625
+   14   -0.4292
+   15   -0.4273
+   16   -0.3491
+   17   -0.3484
+   18   -0.3318
+   19    0.1363
+   20    0.3052
+   21    0.3446
+   22    0.4854
+   23    0.7288
+   24    0.8067
+   25    0.8124
+   26    0.8735
+   27    0.9418
+   28    0.9500
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.239440D+00
+              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 3.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.825714  2 F  s                 10     -0.252876  2 F  s          
+    11      0.229630  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.062946D+00
+              MO Center=  2.3D-01, -7.4D-01,  2.2D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.497260  6 Cl s                 34      0.418271  6 Cl s          
+    26     -0.398299  6 Cl s                  6      0.326678  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.251684D-01
+              MO Center= -7.9D-02,  1.5D-01, -1.3D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.572520  1 C  s                 34     -0.335564  6 Cl s          
+    30     -0.296790  6 Cl s                 26      0.247720  6 Cl s          
+     2      0.190589  1 C  s                  1     -0.185292  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.232942D-01
+              MO Center= -1.5D-01,  7.4D-01, -1.3D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.310712  1 C  pz                 9      0.256618  1 C  pz         
+    19      0.247438  3 H  s                  4      0.212263  1 C  py         
+     8      0.174776  1 C  py                 3      0.153687  1 C  px         
+
+ Vector   12  Occ=2.000000D+00  E=-6.109710D-01
+              MO Center= -3.1D-01,  4.7D-01, -4.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.337545  1 C  px                 7      0.263419  1 C  px         
+    21      0.224810  4 H  s                 23     -0.221129  5 H  s          
+     5     -0.198408  1 C  pz                22      0.162060  4 H  s          
+    24     -0.162052  5 H  s                  9     -0.155985  1 C  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-4.625395D-01
+              MO Center=  2.6D-01, -7.7D-01,  2.7D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.457971  6 Cl py                36      0.388950  6 Cl py         
+    28     -0.216765  6 Cl py                 8     -0.190825  1 C  py         
+     4     -0.169760  1 C  py         
+
+ Vector   14  Occ=2.000000D+00  E=-4.291514D-01
+              MO Center=  4.0D-01, -1.2D+00,  4.3D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.472379  6 Cl pz                37      0.439667  6 Cl pz         
+    31      0.256531  6 Cl px                35      0.239207  6 Cl px         
+    32      0.224588  6 Cl py                29     -0.219999  6 Cl pz         
+    36      0.209485  6 Cl py         
+
+ Vector   15  Occ=2.000000D+00  E=-4.273460D-01
+              MO Center=  3.9D-01, -1.2D+00,  4.0D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.500301  6 Cl px                35      0.466853  6 Cl px         
+    33     -0.296718  6 Cl pz                37     -0.276135  6 Cl pz         
+    27     -0.232834  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.490751D-01
+              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.587457  2 F  px                12      0.465788  2 F  px         
+    18     -0.260419  2 F  pz                14     -0.206741  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.483572D-01
+              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.536194  2 F  pz                14      0.423836  2 F  pz         
+    16      0.258647  2 F  px                17     -0.244423  2 F  py         
+    12      0.204688  2 F  px                13     -0.197011  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.318312D-01
+              MO Center=  2.2D-01,  2.7D+00,  1.0D+00, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.543393  2 F  py                13      0.443319  2 F  py         
+    20     -0.329187  3 H  s                  6      0.311902  1 C  s          
+    18      0.228292  2 F  pz                14      0.186689  2 F  pz         
+     9      0.181727  1 C  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 1.363354D-01
+              MO Center= -3.2D-02,  3.9D-02, -7.7D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.771704  1 C  py                36      0.576565  6 Cl py         
+     6     -0.504068  1 C  s                  4      0.335492  1 C  py         
+    34      0.334394  6 Cl s                  9     -0.273630  1 C  pz         
+    32      0.268902  6 Cl py                 7     -0.258254  1 C  px         
+    37     -0.224675  6 Cl pz                35     -0.195578  6 Cl px         
+
+ Vector   20  Occ=0.000000D+00  E= 3.051945D-01
+              MO Center= -5.3D-01,  4.5D-01, -7.6D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.030169  1 C  s                 24     -1.416964  5 H  s          
+    22     -1.338018  4 H  s                  9     -0.634014  1 C  pz         
+     7     -0.392001  1 C  px                20     -0.187112  3 H  s          
+    30      0.159419  6 Cl s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.445737D-01
+              MO Center= -4.4D-01,  4.7D-01, -8.0D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.577399  4 H  s                 24     -1.490588  5 H  s          
+     7     -1.246429  1 C  px                 9      0.742558  1 C  pz         
+     3     -0.246633  1 C  px                 8     -0.169152  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 4.854063D-01
+              MO Center=  1.1D-01,  1.2D+00,  4.3D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.392186  3 H  s                  6     -1.157417  1 C  s          
+     9     -1.089328  1 C  pz                 8     -0.916860  1 C  py         
+     7     -0.501208  1 C  px                24     -0.367111  5 H  s          
+    22     -0.359541  4 H  s                 15     -0.298054  2 F  s          
+    17      0.298201  2 F  py                 5     -0.181894  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.288436D-01
+              MO Center=  5.3D-01, -1.6D+00,  5.7D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.696180  6 Cl s                 34     -1.658226  6 Cl s          
+    32     -0.435788  6 Cl py                26     -0.386605  6 Cl s          
+    36      0.313908  6 Cl py                 6     -0.205431  1 C  s          
+     8     -0.191029  1 C  py                33      0.183800  6 Cl pz         
+    31      0.156611  6 Cl px         
+
+ Vector   24  Occ=0.000000D+00  E= 8.067432D-01
+              MO Center=  3.0D-01, -9.2D-01,  3.3D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.901193  6 Cl pz                37     -0.791434  6 Cl pz         
+    32      0.573811  6 Cl py                36     -0.559553  6 Cl py         
+     9     -0.373094  1 C  pz                31      0.336308  6 Cl px         
+     8     -0.329203  1 C  py                35     -0.286863  6 Cl px         
+    19      0.284401  3 H  s                 29     -0.261844  6 Cl pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.123511D-01
+              MO Center=  3.4D-01, -9.7D-01,  3.4D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.015890  6 Cl px                35     -0.922471  6 Cl px         
+    33     -0.487438  6 Cl pz                37      0.447062  6 Cl pz         
+     7     -0.368324  1 C  px                27     -0.294110  6 Cl px         
+    23     -0.222234  5 H  s                 21      0.213860  4 H  s          
+     3      0.205934  1 C  px                 9      0.182632  1 C  pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.734697D-01
+              MO Center=  1.5D-01, -5.8D-01,  1.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.185202  6 Cl py                34      1.137451  6 Cl s          
+     8      0.933600  1 C  py                32     -0.811312  6 Cl py         
+    30     -0.788598  6 Cl s                 37     -0.631360  6 Cl pz         
+    35     -0.522865  6 Cl px                33      0.470469  6 Cl pz         
+    31      0.383659  6 Cl px                 4     -0.364526  1 C  py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.418083D-01
+              MO Center= -6.1D-02,  3.4D-01, -3.9D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.235924  1 C  px                 9     -0.716506  1 C  pz         
+     3     -0.637137  1 C  px                35     -0.568223  6 Cl px         
+    23      0.455884  5 H  s                 21     -0.453578  4 H  s          
+    31      0.406720  6 Cl px                 5      0.366110  1 C  pz         
+    37      0.345486  6 Cl pz                33     -0.251305  6 Cl pz         
+
+ Vector   28  Occ=0.000000D+00  E= 9.499548D-01
+              MO Center= -1.4D-01,  1.2D-01, -2.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.244716  1 C  pz                 8      0.651076  1 C  py         
+     7      0.647233  1 C  px                 5     -0.621962  1 C  pz         
+    37     -0.514868  6 Cl pz                19     -0.448737  3 H  s          
+    36     -0.432969  6 Cl py                33      0.370178  6 Cl pz         
+     3     -0.332497  1 C  px                32      0.314109  6 Cl py         
+
+
+ center of mass
+ --------------
+ x =   0.42765594 y =   0.58089522 z =   0.85741933
+
+ moments of inertia (a.u.)
+ ------------------
+         846.738997872196          40.267451855075         -18.815274977708
+          40.267451855075          85.436177584253        -105.880687795979
+         -18.815274977708        -105.880687795979         803.924559418938
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.61   1.99  0.39  1.50  1.22  1.51
+    2 F    9     9.84   1.98  0.42  2.47  1.58  3.39
+    3 H    1     0.67   0.46  0.21
+    4 H    1     0.72   0.48  0.24
+    5 H    1     0.72   0.48  0.24
+    6 Cl  17    17.44   2.00  1.96  5.91  1.10  2.96  0.91  2.61
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -1.039890      0.000000     13.295739
+     1   0 1 0     -3.131780      0.000000     20.485907
+     1   0 0 1     -2.556472      0.000000     27.039133
+
+     2   2 0 0    -19.668448      0.000000     19.546384
+     2   1 1 0     -1.397553      0.000000    -12.267569
+     2   1 0 1     -1.175362      0.000000     21.506212
+     2   0 2 0    -49.001244      0.000000    388.506184
+     2   0 1 1     -9.276898      0.000000     64.796163
+     2   0 0 2    -23.271645      0.000000     58.175932
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.422199   1.112977  -0.556393    0.007368   0.060300   0.020371
+   2 F       0.460312   5.555512   2.060802   -0.002968   0.005250  -0.001014
+   3 H       0.159589   2.412922   0.762933   -0.009955  -0.042803  -0.029364
+   4 H       0.528422   1.081020  -2.331391   -0.000984  -0.003906   0.005265
+   5 H      -2.391490   0.680283  -0.665686    0.003957  -0.004822   0.001660
+   6 Cl      0.787623  -2.374458   0.827319    0.002582  -0.014018   0.003082
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     8
+ neb: final energy  -595.64546616216944     
+ neb: running bead                     9
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.41798143    1.09130728   -0.55072932     2.000
-     2    0.45793462    5.53943558    2.05846257     1.720
-     3    0.15883610    2.44123549    0.77198828     1.300
-     4    0.53419628    1.07017579   -2.33252114     1.300
-     5   -2.39212322    0.68324430   -0.67225776     1.300
-     6    0.78139416   -2.35714701    0.82263833     2.050
+     1   -0.45763921    0.99912516   -0.63617212     2.000
+     2    0.62133041    5.64223009    2.36509174     1.720
+     3    0.06053646    2.47176792    0.61073149     1.300
+     4    0.49330470    0.95920450   -2.42339742     1.300
+     5   -2.43304687    0.57671485   -0.76824634     1.300
+     6    0.83777127   -2.18078882    0.94957460     2.050
  number of segments per atom =         32
- number of   points per atom =        640
+ number of   points per atom =         32
  atom (   nspa,  nppa )
  ----------------------
-    1 (     23,   188 )     188
-    2 (     28,   481 )     481
-    3 (      3,     4 )       4
-    4 (     14,   161 )     161
-    5 (     14,   151 )     151
-    6 (     26,   453 )     453
- number of -cosmo- surface points =      108
- molecular surface =     90.571 angstrom**2
- molecular volume  =     55.949 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
+    1 (     20,     0 )       0
+    2 (     29,     0 )       0
+    3 (      7,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      111
+ molecular surface =    105.282 angstrom**2
+ molecular volume  =     64.800 angstrom**3
+ G(cav/disp)       =      1.386 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     103.1s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     103.1s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.6511572326  1.56D-06  6.93D-07    103.1
+                 2     -595.6511572333  9.48D-08  3.27D-08    103.2
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.6511572333
+ (electrostatic) solvation energy =       595.6511572333 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.651157233339
+      One-electron energy =  -1003.311141067016
+      Two-electron energy =    319.451588602565
+ Nuclear repulsion energy =     81.707361688313
+             COSMO energy =      6.501033542798
+
+        Time for solution =      0.1s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0757
+    2  -25.8102
+    3  -11.2266
+    4  -10.4680
+    5   -7.9317
+    6   -7.9285
+    7   -7.9285
+    8   -1.2360
+    9   -1.0810
+   10   -0.9197
+   11   -0.6151
+   12   -0.6092
+   13   -0.4803
+   14   -0.4350
+   15   -0.4335
+   16   -0.3468
+   17   -0.3466
+   18   -0.3316
+   19    0.1524
+   20    0.3055
+   21    0.3419
+   22    0.4535
+   23    0.7281
+   24    0.8065
+   25    0.8089
+   26    0.8648
+   27    0.9451
+   28    0.9561
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.235975D+00
+              MO Center=  3.3D-01,  3.0D+00,  1.2D+00, r^2= 3.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.828937  2 F  s                 10     -0.253324  2 F  s          
+    11      0.229590  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.080951D+00
+              MO Center=  2.5D-01, -6.8D-01,  2.6D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.501365  6 Cl s                 34      0.407844  6 Cl s          
+    26     -0.399507  6 Cl s                  6      0.326022  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.196847D-01
+              MO Center= -9.5D-02,  1.4D-01, -1.6D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.579693  1 C  s                 34     -0.339241  6 Cl s          
+    30     -0.296403  6 Cl s                 26      0.245795  6 Cl s          
+     1     -0.184450  1 C  s                  2      0.185227  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.151486D-01
+              MO Center= -1.8D-01,  6.6D-01, -1.5D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.280397  1 C  pz                19      0.242012  3 H  s          
+     9      0.237783  1 C  pz                 4      0.230397  1 C  py         
+     8      0.197145  1 C  py                 3      0.158718  1 C  px         
+
+ Vector   12  Occ=2.000000D+00  E=-6.091951D-01
+              MO Center= -2.9D-01,  3.9D-01, -5.0D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.325178  1 C  px                 7      0.261249  1 C  px         
+    21      0.225777  4 H  s                  5     -0.209241  1 C  pz         
+    23     -0.209004  5 H  s                  9     -0.170276  1 C  pz         
+    22      0.162088  4 H  s                 24     -0.152244  5 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-4.802660D-01
+              MO Center=  2.5D-01, -6.8D-01,  2.8D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.427024  6 Cl py                36      0.338955  6 Cl py         
+    28     -0.201454  6 Cl py                 8     -0.198892  1 C  py         
+    33     -0.187976  6 Cl pz                 4     -0.184557  1 C  py         
+    31     -0.158561  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-4.350304D-01
+              MO Center=  4.1D-01, -1.0D+00,  4.8D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.450820  6 Cl pz                37      0.413898  6 Cl pz         
+    32      0.289698  6 Cl py                36      0.266389  6 Cl py         
+    31      0.230692  6 Cl px                35      0.211879  6 Cl px         
+    29     -0.209129  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.335192D-01
+              MO Center=  4.0D-01, -1.1D+00,  4.4D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.501993  6 Cl px                35      0.462013  6 Cl px         
+    33     -0.293821  6 Cl pz                37     -0.270031  6 Cl pz         
+    27     -0.232752  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.468372D-01
+              MO Center=  3.3D-01,  3.0D+00,  1.3D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.522613  2 F  px                12      0.414317  2 F  px         
+    18     -0.362776  2 F  pz                14     -0.287546  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.466033D-01
+              MO Center=  3.3D-01,  3.0D+00,  1.3D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.435611  2 F  pz                16      0.364352  2 F  px         
+    14      0.344964  2 F  pz                17     -0.305305  2 F  py         
+    12      0.288763  2 F  px                13     -0.242830  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.316063D-01
+              MO Center=  3.0D-01,  2.8D+00,  1.2D+00, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.516587  2 F  py                13      0.418403  2 F  py         
+    20     -0.341030  3 H  s                  6      0.301816  1 C  s          
+    18      0.286182  2 F  pz                14      0.232324  2 F  pz         
+     8      0.163450  1 C  py                 9      0.162906  1 C  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 1.523738D-01
+              MO Center= -3.0D-03, -6.6D-02, -4.6D-02, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.761907  1 C  py                 6     -0.691169  1 C  s          
+    36      0.628103  6 Cl py                34      0.426947  6 Cl s          
+     9     -0.349224  1 C  pz                37     -0.310604  6 Cl pz         
+     4      0.304320  1 C  py                 7     -0.294550  1 C  px         
+    32      0.264984  6 Cl py                35     -0.253696  6 Cl px         
+
+ Vector   20  Occ=0.000000D+00  E= 3.054908D-01
+              MO Center= -5.2D-01,  4.0D-01, -8.1D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.011856  1 C  s                 24     -1.384069  5 H  s          
+    22     -1.346543  4 H  s                  9     -0.658107  1 C  pz         
+     7     -0.383811  1 C  px                20     -0.219715  3 H  s          
+    30      0.172659  6 Cl s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.419159D-01
+              MO Center= -4.8D-01,  4.0D-01, -8.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.540029  4 H  s                 24     -1.504388  5 H  s          
+     7     -1.255831  1 C  px                 9      0.725084  1 C  pz         
+     3     -0.246253  1 C  px                 8     -0.161390  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 4.534817D-01
+              MO Center=  3.5D-02,  1.3D+00,  3.2D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.174358  3 H  s                  6     -0.986095  1 C  s          
+     9     -0.963967  1 C  pz                 8     -0.935501  1 C  py         
+     7     -0.430299  1 C  px                24     -0.370153  5 H  s          
+    22     -0.356776  4 H  s                 17      0.244619  2 F  py         
+    15     -0.228478  2 F  s                  4     -0.175126  1 C  py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.280519D-01
+              MO Center=  5.6D-01, -1.4D+00,  6.5D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.694561  6 Cl s                 34     -1.693407  6 Cl s          
+    32     -0.429002  6 Cl py                26     -0.381523  6 Cl s          
+    36      0.278937  6 Cl py                33      0.222080  6 Cl pz         
+     8     -0.213584  1 C  py                31      0.177958  6 Cl px         
+     6     -0.157027  1 C  s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.065035D-01
+              MO Center=  3.6D-01, -9.3D-01,  4.1D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.895810  6 Cl pz                37     -0.801947  6 Cl pz         
+    32      0.652583  6 Cl py                36     -0.630019  6 Cl py         
+    31      0.316441  6 Cl px                35     -0.275602  6 Cl px         
+     8     -0.259564  1 C  py                 9     -0.258633  1 C  pz         
+    29     -0.259047  6 Cl pz                19      0.248090  3 H  s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.089071D-01
+              MO Center=  3.7D-01, -9.4D-01,  4.0D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.031595  6 Cl px                35     -0.946757  6 Cl px         
+    33     -0.492599  6 Cl pz                37      0.454099  6 Cl pz         
+     7     -0.299332  1 C  px                27     -0.297783  6 Cl px         
+    23     -0.210702  5 H  s                 21      0.195522  4 H  s          
+     3      0.182980  1 C  px                32      0.178049  6 Cl py         
+
+ Vector   26  Occ=0.000000D+00  E= 8.647879D-01
+              MO Center=  2.1D-01, -6.3D-01,  2.1D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.277921  6 Cl s                 36      1.224114  6 Cl py         
+     8      0.914243  1 C  py                30     -0.844804  6 Cl s          
+    32     -0.802166  6 Cl py                37     -0.735591  6 Cl pz         
+    35     -0.569044  6 Cl px                33      0.511817  6 Cl pz         
+    31      0.389129  6 Cl px                 9     -0.367080  1 C  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.451338D-01
+              MO Center= -8.2D-02,  3.5D-01, -8.5D-02, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.268087  1 C  px                 9     -0.713722  1 C  pz         
+     3     -0.653599  1 C  px                35     -0.569164  6 Cl px         
+    23      0.465104  5 H  s                 21     -0.461287  4 H  s          
+    31      0.373933  6 Cl px                 5      0.368305  1 C  pz         
+    37      0.322550  6 Cl pz                33     -0.213913  6 Cl pz         
+
+ Vector   28  Occ=0.000000D+00  E= 9.560955D-01
+              MO Center= -1.8D-01,  1.4D-01, -3.1D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.219461  1 C  pz                 8      0.792514  1 C  py         
+     5     -0.617196  1 C  pz                 7      0.591239  1 C  px         
+    19     -0.480219  3 H  s                 37     -0.475888  6 Cl pz         
+    36     -0.428010  6 Cl py                 4     -0.370448  1 C  py         
+    33      0.305823  6 Cl pz                 3     -0.302556  1 C  px         
+
+
+ center of mass
+ --------------
+ x =   0.48868309 y =   0.68070333 z =   0.98423835
+
+ moments of inertia (a.u.)
+ ------------------
+         841.262132207342          26.508657557571         -26.763537877628
+          26.508657557571         106.844829571488        -125.990589320766
+         -26.763537877628        -125.990589320766         782.677415995412
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.67   1.99  0.38  1.52  1.23  1.56
+    2 F    9     9.85   1.98  0.42  2.47  1.58  3.39
+    3 H    1     0.70   0.45  0.25
+    4 H    1     0.72   0.47  0.24
+    5 H    1     0.72   0.47  0.25
+    6 Cl  17    17.34   2.00  1.96  5.91  1.10  2.97  0.90  2.51
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -1.154062      0.000000     15.209044
+     1   0 1 0     -3.630585      0.000000     23.709099
+     1   0 0 1     -2.862302      0.000000     31.030649
+
+     2   2 0 0    -19.770863      0.000000     22.829428
+     2   1 1 0     -2.375129      0.000000     -3.031631
+     2   1 0 1     -1.635696      0.000000     29.206980
+     2   0 2 0    -49.572358      0.000000    380.713938
+     2   0 1 1    -11.110205      0.000000     79.823858
+     2   0 0 2    -24.468466      0.000000     74.936034
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.457639   0.999125  -0.636172    0.000122   0.027822   0.006439
+   2 F       0.621330   5.642230   2.365092    0.000189   0.008539   0.002677
+   3 H       0.060536   2.471768   0.610731   -0.004000  -0.023298  -0.012749
+   4 H       0.493305   0.959204  -2.423397    0.000379  -0.002677   0.001504
+   5 H      -2.433047   0.576715  -0.768246    0.001958  -0.003088   0.000946
+   6 Cl      0.837771  -2.180789   0.949575    0.001353  -0.007299   0.001183
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     9
+ neb: final energy  -595.65115723333895     
+ neb: imax,Gmax=                  109  0.12421446804040114     
+
+ neb: Path Energy #                   10
+ neb: ----------------------------
+ neb:                     1  -595.76451116536055     
+ neb:                     2  -595.75178150436079     
+ neb:                     3  -595.71342966557381     
+ neb:                     4  -595.66437444940459     
+ neb:                     5  -595.63166584210740     
+ neb:                     6  -595.62623811633705     
+ neb:                     7  -595.63484447751262     
+ neb:                     8  -595.64546616216944     
+ neb:                     9  -595.65115723333895     
+ neb:                    10  -595.64853155068727     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.596E+03                                                *                           
+ neb:   :                                              *                  *                 
+ neb:   :                                                                                   
+ neb:   :                                                                          *       *
+ neb:   :                                                                                   
+ neb:   :                                    *                                              
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                           *                                                       
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                 *                                                                 
+ neb:   :                                                                                   
+ neb: -0.596E+03 *                                                                          
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.550E+01                            0.100E+02
+ neb:                                            Path
+
+ XYZ FILE for bead_list:bead                                              
+ ------------------------------------------
+                    6
+energy=   -595.764511
+C          -0.129967    1.217025    0.011417
+F          -0.349175    2.621331   -0.010145
+H           0.429645    0.964579    0.895286
+H           0.422060    0.933614   -0.867230
+H          -1.081276    0.715716    0.024032
+Cl          0.244232   -1.971061   -0.001723
+                    6
+energy=   -595.751782
+C          -0.150854    1.158601   -0.037072
+F          -0.259467    2.645377    0.150604
+H           0.385999    0.985888    0.829565
+H           0.397258    0.882519   -0.926354
+H          -1.111894    0.666686   -0.037612
+Cl          0.274476   -1.857867    0.072506
+                    6
+energy=   -595.713430
+C          -0.169690    1.078315   -0.087637
+F          -0.172528    2.686270    0.310805
+H           0.341898    1.021545    0.766612
+H           0.376548    0.829128   -0.984831
+H          -1.143276    0.614782   -0.095563
+Cl          0.302568   -1.748836    0.142252
+                    6
+energy=   -595.664374
+C          -0.183706    0.974651   -0.135843
+F          -0.091138    2.742501    0.465609
+H           0.296803    1.072471    0.705117
+H           0.359534    0.778193   -1.038552
+H          -1.172533    0.564928   -0.147187
+Cl          0.326558   -1.651541    0.202495
+                    6
+energy=   -595.631666
+C          -0.192737    0.860974   -0.178161
+F          -0.011952    2.800052    0.617212
+H           0.248279    1.132560    0.639676
+H           0.343246    0.729225   -1.087951
+H          -1.198526    0.517187   -0.195473
+Cl          0.347210   -1.558793    0.256338
+                    6
+energy=   -595.626238
+C          -0.200283    0.754397   -0.215169
+F           0.069527    2.849804    0.770417
+H           0.195355    1.191673    0.566160
+H           0.325132    0.677827   -1.135438
+H          -1.221712    0.467687   -0.244950
+Cl          0.367499   -1.460182    0.310621
+                    6
+energy=   -595.634844
+C          -0.218367    0.673387   -0.263052
+F           0.155055    2.894079    0.928372
+H           0.139767    1.238716    0.486027
+H           0.307594    0.621307   -1.184272
+H          -1.245304    0.414297   -0.297852
+Cl          0.396775   -1.360581    0.382416
+                    6
+energy=   -595.645466
+C          -0.223418    0.588962   -0.294431
+F           0.243587    2.939849    1.090529
+H           0.084451    1.276863    0.403727
+H           0.279629    0.572051   -1.233718
+H          -1.265522    0.359990   -0.352266
+Cl          0.416792   -1.256509    0.437798
+                    6
+energy=   -595.651157
+C          -0.242172    0.528714   -0.336648
+F           0.328794    2.985738    1.251552
+H           0.032035    1.308003    0.323185
+H           0.261046    0.507589   -1.282406
+H          -1.287512    0.305184   -0.406538
+Cl          0.443329   -1.154023    0.502493
+                    6
+energy=   -595.648532
+C          -0.260082    0.465317   -0.381633
+F           0.414123    3.040166    1.412717
+H          -0.019845    1.332382    0.243257
+H           0.240698    0.451436   -1.331036
+H          -1.309431    0.250979   -0.459095
+Cl          0.470054   -1.059075    0.567428
+
+      
+     NEB Method
+     algorithm      =         3 (QN Fixed Point - Damped Verlet)
+     maxiter        =        10
+     nbeads         =        10
+     nhist          =        10
+     natoms         =         6
+     system type    =         0
+     stepsize       = 0.100E+00
+     trust          = 0.100E+00
+     kbeads         = 0.100E+00
+     Gmax tolerance = 0.450E-03
+     Grms tolerance = 0.300E-03
+     Xmax tolerance = 0.180E-03
+     Xrms tolerance = 0.120E-03
+     First Replica  = frozen
+     Last Replica   = frozen
+      
+
+     Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
+     ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
+@neb   10    -595.669533    -595.631666    -595.764511    -595.626238  0.12421  0.02230  0.00000  0.00000    103.7
+                                                       ok       ok  
+
+ it,converged=                   10 F
+@neb   NEB calculation not converged
+@neb  Try increasing number of steps or...Try increasing the number of beads.
+@neb
+@neb                                          Final NEB Path Energy
+@neb Energy (au)
+@neb -0.596E+03                                                *                           
+@neb   :                                              *                  *                 
+@neb   :                                                                                   
+@neb   :                                                                          *       *
+@neb   :                                                                                   
+@neb   :                                    *                                              
+@neb   :                                                                                   
+@neb   :                                                                                   
+@neb   :                                                                                   
+@neb   :                                                                                   
+@neb   :                                                                                   
+@neb   :                                                                                   
+@neb   :                           *                                                       
+@neb   :                                                                                   
+@neb   :                                                                                   
+@neb   :                                                                                   
+@neb   :                                                                                   
+@neb   :                 *                                                                 
+@neb   :                                                                                   
+@neb -0.596E+03 *                                                                          
+@neb            |....................................|....................................|
+@neb       0.100E+01                            0.550E+01                            0.100E+02
+@neb                                            Path
+
+ Task  times  cpu:       79.3s     wall:       79.3s
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+@zts
+@zts String method.
+@zts Temperature          =   0.00000
+@zts Covergence Tolerance =   0.00010
+@zts Step Size            =   0.10000
+@zts Maximum Time Steps   =        10
+@zts Number of replicas   =        10
+@zts Number of histories  =         5
+@zts algorithm            = 3 (QN Fixed Point - Damped Verlet)
+@zts String Interpolator  =         1
+@zts First Replica        = frozen
+@zts Last Replica         = frozen
+@zts
+@zts  Step       xrms       xmax        E start       E middle          E end          E max      E average Walltime
+ string: running bead                     1
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.45763921    0.99912516   -0.63617212     2.000
+     2    0.62133041    5.64223009    2.36509174     1.720
+     3    0.06053646    2.47176792    0.61073149     1.300
+     4    0.49330470    0.95920450   -2.42339742     1.300
+     5   -2.43304687    0.57671485   -0.76824634     1.300
+     6    0.83777127   -2.18078882    0.94957460     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     20,     0 )       0
+    2 (     29,     0 )       0
+    3 (      7,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      111
+ molecular surface =    105.282 angstrom**2
+ molecular volume  =     64.800 angstrom**3
+ G(cav/disp)       =      1.386 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
  ...... end of -cosmo- initialization ......
 
 
@@ -46807,8134 +50257,286 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 110 long, buffer is 108
-rtdb_seq_get: "cosmo:qrawe" is 110 long, buffer is 108
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.844D+04 #integrals = 1.754D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6479356272  3.34D-02  1.17D-02    102.1
-                 2     -595.6480369205  1.83D-03  1.50D-03    102.2
-                 3     -595.6480363697  3.88D-04  3.34D-04    102.2
-                 4     -595.6480357439  8.11D-05  7.01D-05    102.3
-                 5     -595.6480357965  1.85D-05  1.59D-05    102.4
-                 6     -595.6480356927  7.02D-07  5.46D-07    102.5
+                 1     -595.1559142416  2.03D+00  8.37D-01    104.0
+                 2     -595.4952494232  2.33D+00  1.32D+00    104.1
+                 3     -595.5951999819  7.49D-01  2.99D-01    104.3
+                 4     -595.6422363261  6.24D-01  3.57D-01    104.3
+                 5     -595.6502209557  1.17D-01  4.99D-02    104.4
+                 6     -595.6511444294  7.22D-03  3.24D-03    104.5
+                 7     -595.6511569713  9.29D-04  8.04D-04    104.7
+                 8     -595.6511572196  1.99D-04  1.77D-04    104.9
+                 9     -595.6511572318  4.34D-05  3.85D-05    105.2
+                10     -595.6511572336  9.47D-06  8.40D-06    105.3
+                11     -595.6511572374  2.07D-06  1.83D-06    105.5
+                12     -595.6511572348  4.49D-07  3.92D-07    105.6
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6480356927
- (electrostatic) solvation energy =       595.6480356927 (******** kcal/mol)
+                 sol phase energy =      -595.6511572348
+ (electrostatic) solvation energy =       595.6511572348 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.648035692722
-      One-electron energy =  -1003.571842134778
-      Two-electron energy =    319.667246513770
- Nuclear repulsion energy =     81.822635212266
-             COSMO energy =      6.433924716021
+         Total SCF energy =   -595.651157234787
+      One-electron energy =  -1003.311141637422
+      Two-electron energy =    319.451589361106
+ Nuclear repulsion energy =     81.707361688313
+             COSMO energy =      6.501033353215
 
-        Time for solution =      0.5s
+        Time for solution =      1.6s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0664
-    2  -25.8138
-    3  -11.2235
-    4  -10.4578
-    5   -7.9214
-    6   -7.9186
-    7   -7.9186
-    8   -1.2404
-    9   -1.0647
-   10   -0.9196
-   11   -0.6154
-   12   -0.6069
-   13   -0.4651
-   14   -0.4291
-   15   -0.4272
-   16   -0.3497
-   17   -0.3491
-   18   -0.3315
-   19    0.1435
-   20    0.3068
-   21    0.3459
-   22    0.4846
-   23    0.7301
-   24    0.8086
-   25    0.8134
-   26    0.8731
-   27    0.9455
-   28    0.9587
+    1 -104.0757
+    2  -25.8102
+    3  -11.2266
+    4  -10.4680
+    5   -7.9317
+    6   -7.9285
+    7   -7.9285
+    8   -1.2360
+    9   -1.0810
+   10   -0.9197
+   11   -0.6151
+   12   -0.6092
+   13   -0.4803
+   14   -0.4350
+   15   -0.4335
+   16   -0.3468
+   17   -0.3466
+   18   -0.3316
+   19    0.1524
+   20    0.3055
+   21    0.3419
+   22    0.4535
+   23    0.7281
+   24    0.8065
+   25    0.8089
+   26    0.8648
+   27    0.9451
+   28    0.9561
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.240380D+00
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 3.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.824987  2 F  s                 10     -0.252812  2 F  s          
-    11      0.229778  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.064741D+00
-              MO Center=  2.3D-01, -7.5D-01,  2.3D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.500913  6 Cl s                 34      0.419366  6 Cl s          
-    26     -0.400971  6 Cl s                  6      0.320663  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.195602D-01
-              MO Center= -8.8D-02,  1.6D-01, -1.5D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.578229  1 C  s                 34     -0.332912  6 Cl s          
-    30     -0.291561  6 Cl s                 26      0.243341  6 Cl s          
-     2      0.189493  1 C  s                  1     -0.185891  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.153959D-01
-              MO Center= -1.6D-01,  7.4D-01, -1.0D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.297963  1 C  pz                 9      0.251182  1 C  pz         
-    19      0.243856  3 H  s                  4      0.212743  1 C  py         
-     8      0.178928  1 C  py                 3      0.163181  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.069368D-01
-              MO Center= -2.9D-01,  4.5D-01, -4.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.330506  1 C  px                 7      0.259260  1 C  px         
-    21      0.227659  4 H  s                 23     -0.215179  5 H  s          
-     5     -0.206919  1 C  pz                22      0.166485  4 H  s          
-     9     -0.163760  1 C  pz                24     -0.158870  5 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.651087D-01
-              MO Center=  2.5D-01, -7.6D-01,  2.6D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.456948  6 Cl py                36      0.383132  6 Cl py         
-    28     -0.216134  6 Cl py                 8     -0.192125  1 C  py         
-     4     -0.172567  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.290944D-01
-              MO Center=  3.9D-01, -1.1D+00,  4.3D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.468863  6 Cl pz                37      0.435499  6 Cl pz         
-    31      0.260908  6 Cl px                35      0.242673  6 Cl px         
-    32      0.223905  6 Cl py                29     -0.218229  6 Cl pz         
-    36      0.208483  6 Cl py         
-
- Vector   15  Occ=2.000000D+00  E=-4.271592D-01
-              MO Center=  3.8D-01, -1.2D+00,  3.9D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.497140  6 Cl px                35      0.462865  6 Cl px         
-    33     -0.301279  6 Cl pz                37     -0.280133  6 Cl pz         
-    27     -0.231205  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.497184D-01
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.635879  2 F  px                12      0.504508  2 F  px         
-
- Vector   17  Occ=2.000000D+00  E=-3.491258D-01
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.6D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.586040  2 F  pz                14      0.463938  2 F  pz         
-    17     -0.251359  2 F  py                13     -0.202461  2 F  py         
-
- Vector   18  Occ=2.000000D+00  E=-3.314807D-01
-              MO Center=  2.2D-01,  2.7D+00,  9.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.539320  2 F  py                13      0.440430  2 F  py         
-    20     -0.323121  3 H  s                  6      0.313544  1 C  s          
-    18      0.229615  2 F  pz                14      0.187978  2 F  pz         
-     9      0.185565  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.435025D-01
-              MO Center= -2.5D-02,  1.2D-02, -6.8D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.779335  1 C  py                36      0.596340  6 Cl py         
-     6     -0.547856  1 C  s                 34      0.355741  6 Cl s          
-     4      0.331714  1 C  py                 9     -0.278922  1 C  pz         
-    32      0.270259  6 Cl py                 7     -0.259282  1 C  px         
-    37     -0.232866  6 Cl pz                35     -0.203497  6 Cl px         
-
- Vector   20  Occ=0.000000D+00  E= 3.067918D-01
-              MO Center= -5.0D-01,  4.5D-01, -7.7D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.021679  1 C  s                 24     -1.395019  5 H  s          
-    22     -1.355600  4 H  s                  9     -0.652711  1 C  pz         
-     7     -0.380209  1 C  px                20     -0.188240  3 H  s          
-    30      0.162981  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.458760D-01
-              MO Center= -4.6D-01,  4.6D-01, -7.9D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.547903  4 H  s                 24     -1.511530  5 H  s          
-     7     -1.254603  1 C  px                 9      0.727196  1 C  pz         
-     3     -0.247781  1 C  px                 8     -0.164569  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.846342D-01
-              MO Center=  9.9D-02,  1.2D+00,  4.3D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.326401  3 H  s                  6     -1.102394  1 C  s          
-     9     -1.052988  1 C  pz                 8     -0.915195  1 C  py         
-     7     -0.483202  1 C  px                24     -0.359607  5 H  s          
-    22     -0.347595  4 H  s                 15     -0.306464  2 F  s          
-    17      0.303275  2 F  py                 5     -0.182824  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.301475D-01
-              MO Center=  5.3D-01, -1.6D+00,  5.7D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.695171  6 Cl s                 34     -1.666052  6 Cl s          
-    32     -0.440818  6 Cl py                26     -0.385214  6 Cl s          
-    36      0.309240  6 Cl py                 8     -0.195111  1 C  py         
-     6     -0.188294  1 C  s                 33      0.184776  6 Cl pz         
-    31      0.160389  6 Cl px         
-
- Vector   24  Occ=0.000000D+00  E= 8.086030D-01
-              MO Center=  3.2D-01, -9.5D-01,  3.5D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.888462  6 Cl pz                37     -0.784859  6 Cl pz         
-    32      0.588810  6 Cl py                36     -0.579439  6 Cl py         
-    31      0.390247  6 Cl px                35     -0.336972  6 Cl px         
-     9     -0.311551  1 C  pz                 8     -0.299775  1 C  py         
-    19      0.270670  3 H  s                 29     -0.257793  6 Cl pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.134070D-01
-              MO Center=  3.4D-01, -9.9D-01,  3.4D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.004037  6 Cl px                35     -0.915563  6 Cl px         
-    33     -0.535996  6 Cl pz                37      0.491584  6 Cl pz         
-     7     -0.338819  1 C  px                27     -0.290432  6 Cl px         
-    23     -0.213050  5 H  s                 21      0.211653  4 H  s          
-     3      0.193792  1 C  px                 9      0.184088  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.730817D-01
-              MO Center=  1.6D-01, -6.2D-01,  1.4D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.219764  6 Cl py                34      1.180248  6 Cl s          
-     8      0.924699  1 C  py                32     -0.824841  6 Cl py         
-    30     -0.809677  6 Cl s                 37     -0.634779  6 Cl pz         
-    35     -0.520486  6 Cl px                33      0.466536  6 Cl pz         
-    31      0.376146  6 Cl px                 4     -0.349693  1 C  py         
-
- Vector   27  Occ=0.000000D+00  E= 9.455128D-01
-              MO Center= -5.4D-02,  3.6D-01, -5.1D-02, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.266528  1 C  px                 9     -0.669456  1 C  pz         
-     3     -0.654265  1 C  px                35     -0.574935  6 Cl px         
-    23      0.469215  5 H  s                 21     -0.448231  4 H  s          
-    31      0.401839  6 Cl px                 5      0.344095  1 C  pz         
-    37      0.311728  6 Cl pz                33     -0.220218  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.587125D-01
-              MO Center= -1.7D-01,  1.4D-01, -2.7D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.277080  1 C  pz                 5     -0.657366  1 C  pz         
-     8      0.654589  1 C  py                 7      0.597087  1 C  px         
-    37     -0.526270  6 Cl pz                19     -0.447845  3 H  s          
-    36     -0.379005  6 Cl py                33      0.364206  6 Cl pz         
-     3     -0.315860  1 C  px                21      0.288797  4 H  s          
-
-
- center of mass
- --------------
- x =   0.42464138 y =   0.58177181 z =   0.85540770
-
- moments of inertia (a.u.)
- ------------------
-         839.699112293508          39.412300636201         -18.577372331424
-          39.412300636201          84.934162318854        -106.201215414880
-         -18.577372331424        -106.201215414880         796.907631096060
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.63   1.99  0.39  1.50  1.22  1.53
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.38
-    3 H    1     0.67   0.45  0.22
-    4 H    1     0.72   0.48  0.25
-    5 H    1     0.72   0.48  0.25
-    6 Cl  17    17.42   2.00  1.96  5.91  1.10  2.96  0.91  2.59
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.015210      0.000000     13.198133
-     1   0 1 0     -3.145422      0.000000     20.525920
-     1   0 0 1     -2.516673      0.000000     26.973848
-
-     2   2 0 0    -19.680264      0.000000     19.348242
-     2   1 1 0     -1.393192      0.000000    -11.893183
-     2   1 0 1     -1.160131      0.000000     21.277339
-     2   0 2 0    -48.640203      0.000000    385.339973
-     2   0 1 1     -9.189458      0.000000     64.983128
-     2   0 0 2    -23.265699      0.000000     57.948256
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.417981   1.091307  -0.550729    0.000913   0.043941   0.011221
-   2 F       0.457935   5.539436   2.058463   -0.000562   0.008568   0.000917
-   3 H       0.158836   2.441235   0.771988   -0.006174  -0.032207  -0.019736
-   4 H       0.534196   1.070176  -2.332521    0.000042  -0.003483   0.003452
-   5 H      -2.392123   0.683244  -0.672258    0.003931  -0.004162   0.001591
-   6 Cl      0.781394  -2.357147   0.822638    0.001851  -0.012659   0.002556
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     8
- neb: final energy  -595.64803569272169     
- neb: running bead                     9
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.45261415    0.98607601   -0.63132439     2.000
-     2    0.62129178    5.62552322    2.36399517     1.720
-     3    0.05869566    2.49073225    0.61302674     1.300
-     4    0.49113238    0.95810976   -2.42647064     1.300
-     5   -2.43396852    0.57726169   -0.77224107     1.300
-     6    0.83771938   -2.16945150    0.95059516     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     23,   195 )     195
-    2 (     29,   500 )     500
-    3 (      0,     0 )       0
-    4 (     14,   164 )     164
-    5 (     14,   156 )     156
-    6 (     26,   447 )     447
- number of -cosmo- surface points =      106
- molecular surface =     91.862 angstrom**2
- molecular volume  =     56.668 angstrom**3
- G(cav/disp)       =      1.319 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     105.0s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     105.0s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 106
-rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 106
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.803D+04 #integrals = 1.726D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6503365075  1.73D-02  5.82D-03    103.1
-                 2     -595.6503629657  9.41D-04  7.72D-04    103.2
-                 3     -595.6503625980  1.92D-04  1.64D-04    103.3
-                 4     -595.6503620562  3.71D-05  3.18D-05    103.3
-                 5     -595.6503619385  1.43D-06  1.06D-06    103.4
-                 6     -595.6503619433  8.30D-07  6.20D-07    103.5
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6503619433
- (electrostatic) solvation energy =       595.6503619433 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.650361943315
-      One-electron energy =  -1003.692942280820
-      Two-electron energy =    319.688091208256
- Nuclear repulsion energy =     81.943221023415
-             COSMO energy =      6.411268105834
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0750
-    2  -25.8060
-    3  -11.2230
-    4  -10.4674
-    5   -7.9311
-    6   -7.9279
-    7   -7.9279
-    8   -1.2317
-    9   -1.0811
-   10   -0.9149
-   11   -0.6081
-   12   -0.6052
-   13   -0.4812
-   14   -0.4337
-   15   -0.4324
-   16   -0.3426
-   17   -0.3424
-   18   -0.3268
-   19    0.1580
-   20    0.3074
-   21    0.3432
-   22    0.4587
-   23    0.7295
-   24    0.8084
-   25    0.8102
-   26    0.8655
-   27    0.9491
-   28    0.9635
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.231721D+00
+ Vector    8  Occ=2.000000D+00  E=-1.235975D+00
               MO Center=  3.3D-01,  3.0D+00,  1.2D+00, r^2= 3.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.828664  2 F  s                 10     -0.253299  2 F  s          
-    11      0.229633  2 F  s          
+    15      0.828937  2 F  s                 10     -0.253324  2 F  s          
+    11      0.229590  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.081059D+00
-              MO Center=  2.5D-01, -6.9D-01,  2.6D-01, r^2= 1.4D+00
+ Vector    9  Occ=2.000000D+00  E=-1.080951D+00
+              MO Center=  2.5D-01, -6.8D-01,  2.6D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.503832  6 Cl s                 34      0.408675  6 Cl s          
-    26     -0.401314  6 Cl s                  6      0.322119  1 C  s          
+    30      0.501365  6 Cl s                 34      0.407844  6 Cl s          
+    26     -0.399507  6 Cl s                  6      0.326022  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.149479D-01
-              MO Center= -1.0D-01,  1.4D-01, -1.7D-01, r^2= 2.0D+00
+ Vector   10  Occ=2.000000D+00  E=-9.196847D-01
+              MO Center= -9.5D-02,  1.4D-01, -1.6D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.584094  1 C  s                 34     -0.337361  6 Cl s          
-    30     -0.292708  6 Cl s                 26      0.242740  6 Cl s          
-     1     -0.184884  1 C  s                  2      0.184503  1 C  s          
+     6      0.579693  1 C  s                 34     -0.339241  6 Cl s          
+    30     -0.296403  6 Cl s                 26      0.245795  6 Cl s          
+     1     -0.184450  1 C  s                  2      0.185227  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.080851D-01
-              MO Center= -1.8D-01,  6.5D-01, -1.4D-01, r^2= 1.5D+00
+ Vector   11  Occ=2.000000D+00  E=-6.151486D-01
+              MO Center= -1.8D-01,  6.6D-01, -1.5D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.274946  1 C  pz                 9      0.237874  1 C  pz         
-    19      0.238704  3 H  s                  4      0.229814  1 C  py         
-     8      0.201022  1 C  py                 3      0.161957  1 C  px         
+     5      0.280397  1 C  pz                19      0.242012  3 H  s          
+     9      0.237783  1 C  pz                 4      0.230397  1 C  py         
+     8      0.197145  1 C  py                 3      0.158718  1 C  px         
 
- Vector   12  Occ=2.000000D+00  E=-6.051622D-01
-              MO Center= -2.8D-01,  3.8D-01, -5.0D-01, r^2= 1.4D+00
+ Vector   12  Occ=2.000000D+00  E=-6.091951D-01
+              MO Center= -2.9D-01,  3.9D-01, -5.0D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.321109  1 C  px                 7      0.258693  1 C  px         
-    21      0.226081  4 H  s                  5     -0.211818  1 C  pz         
-    23     -0.206084  5 H  s                  9     -0.172757  1 C  pz         
-    22      0.164761  4 H  s                 24     -0.152146  5 H  s          
+     3      0.325178  1 C  px                 7      0.261249  1 C  px         
+    21      0.225777  4 H  s                  5     -0.209241  1 C  pz         
+    23     -0.209004  5 H  s                  9     -0.170276  1 C  pz         
+    22      0.162088  4 H  s                 24     -0.152244  5 H  s          
 
- Vector   13  Occ=2.000000D+00  E=-4.811970D-01
-              MO Center=  2.5D-01, -6.8D-01,  2.7D-01, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-4.802659D-01
+              MO Center=  2.5D-01, -6.8D-01,  2.8D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.424786  6 Cl py                36      0.334106  6 Cl py         
-     8     -0.200319  1 C  py                28     -0.200298  6 Cl py         
-    33     -0.191095  6 Cl pz                 4     -0.186668  1 C  py         
-    31     -0.160236  6 Cl px         
+    32      0.427024  6 Cl py                36      0.338955  6 Cl py         
+    28     -0.201454  6 Cl py                 8     -0.198891  1 C  py         
+    33     -0.187977  6 Cl pz                 4     -0.184557  1 C  py         
+    31     -0.158561  6 Cl px         
 
- Vector   14  Occ=2.000000D+00  E=-4.336933D-01
-              MO Center=  4.1D-01, -9.9D-01,  4.8D-01, r^2= 1.7D+00
+ Vector   14  Occ=2.000000D+00  E=-4.350303D-01
+              MO Center=  4.1D-01, -1.0D+00,  4.8D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.439869  6 Cl pz                37      0.403842  6 Cl pz         
-    32      0.293632  6 Cl py                36      0.269472  6 Cl py         
-    31      0.243170  6 Cl px                35      0.223526  6 Cl px         
-    29     -0.203974  6 Cl pz         
+    33      0.450820  6 Cl pz                37      0.413898  6 Cl pz         
+    32      0.289698  6 Cl py                36      0.266389  6 Cl py         
+    31      0.230692  6 Cl px                35      0.211879  6 Cl px         
+    29     -0.209129  6 Cl pz         
 
- Vector   15  Occ=2.000000D+00  E=-4.323689D-01
-              MO Center=  3.9D-01, -1.0D+00,  4.3D-01, r^2= 1.5D+00
+ Vector   15  Occ=2.000000D+00  E=-4.335191D-01
+              MO Center=  4.0D-01, -1.1D+00,  4.4D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.494458  6 Cl px                35      0.454869  6 Cl px         
-    33     -0.306147  6 Cl pz                37     -0.281311  6 Cl pz         
-    27     -0.229189  6 Cl px         
+    31      0.501993  6 Cl px                35      0.462013  6 Cl px         
+    33     -0.293821  6 Cl pz                37     -0.270031  6 Cl pz         
+    27     -0.232752  6 Cl px         
 
- Vector   16  Occ=2.000000D+00  E=-3.425739D-01
+ Vector   16  Occ=2.000000D+00  E=-3.468372D-01
               MO Center=  3.3D-01,  3.0D+00,  1.3D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.634271  2 F  px                12      0.502798  2 F  px         
+    16      0.522613  2 F  px                12      0.414316  2 F  px         
+    18     -0.362776  2 F  pz                14     -0.287546  2 F  pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.423790D-01
+ Vector   17  Occ=2.000000D+00  E=-3.466033D-01
               MO Center=  3.3D-01,  3.0D+00,  1.3D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.555604  2 F  pz                14      0.440194  2 F  pz         
-    17     -0.319740  2 F  py                13     -0.254229  2 F  py         
+    18      0.435611  2 F  pz                16      0.364353  2 F  px         
+    14      0.344964  2 F  pz                17     -0.305305  2 F  py         
+    12      0.288764  2 F  px                13     -0.242829  2 F  py         
 
- Vector   18  Occ=2.000000D+00  E=-3.268432D-01
+ Vector   18  Occ=2.000000D+00  E=-3.316064D-01
               MO Center=  3.0D-01,  2.8D+00,  1.2D+00, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.515820  2 F  py                13      0.418285  2 F  py         
-    20     -0.335421  3 H  s                  6      0.300923  1 C  s          
-    18      0.287410  2 F  pz                14      0.233527  2 F  pz         
-     8      0.166918  1 C  py                 9      0.162864  1 C  pz         
+    17      0.516587  2 F  py                13      0.418403  2 F  py         
+    20     -0.341030  3 H  s                  6      0.301816  1 C  s          
+    18      0.286182  2 F  pz                14      0.232324  2 F  pz         
+     8      0.163450  1 C  py                 9      0.162906  1 C  pz         
 
- Vector   19  Occ=0.000000D+00  E= 1.580385D-01
-              MO Center=  3.1D-03, -8.1D-02, -3.9D-02, r^2= 2.5D+00
+ Vector   19  Occ=0.000000D+00  E= 1.523738D-01
+              MO Center= -3.0D-03, -6.6D-02, -4.6D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8     -0.766712  1 C  py                 6      0.725765  1 C  s          
-    36     -0.640208  6 Cl py                34     -0.442441  6 Cl s          
-     9      0.349766  1 C  pz                37      0.318535  6 Cl pz         
-     4     -0.301491  1 C  py                 7      0.296096  1 C  px         
-    32     -0.264173  6 Cl py                35      0.259769  6 Cl px         
+     8      0.761907  1 C  py                 6     -0.691169  1 C  s          
+    36      0.628103  6 Cl py                34      0.426947  6 Cl s          
+     9     -0.349224  1 C  pz                37     -0.310604  6 Cl pz         
+     4      0.304320  1 C  py                 7     -0.294550  1 C  px         
+    32      0.264984  6 Cl py                35     -0.253696  6 Cl px         
 
- Vector   20  Occ=0.000000D+00  E= 3.073653D-01
+ Vector   20  Occ=0.000000D+00  E= 3.054908D-01
               MO Center= -5.2D-01,  4.0D-01, -8.1D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.990951  1 C  s                 24     -1.384911  5 H  s          
-    22     -1.347894  4 H  s                  9     -0.675485  1 C  pz         
-     7     -0.394919  1 C  px                20     -0.201016  3 H  s          
-    30      0.174144  6 Cl s          
+     6      2.011856  1 C  s                 24     -1.384068  5 H  s          
+    22     -1.346543  4 H  s                  9     -0.658107  1 C  pz         
+     7     -0.383811  1 C  px                20     -0.219715  3 H  s          
+    30      0.172659  6 Cl s          
 
- Vector   21  Occ=0.000000D+00  E= 3.432343D-01
+ Vector   21  Occ=0.000000D+00  E= 3.419159D-01
               MO Center= -4.8D-01,  4.0D-01, -8.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.533249  4 H  s                 24     -1.499003  5 H  s          
-     7     -1.252486  1 C  px                 9      0.721332  1 C  pz         
-     3     -0.246784  1 C  px                 8     -0.162314  1 C  py         
+    22      1.540028  4 H  s                 24     -1.504388  5 H  s          
+     7     -1.255831  1 C  px                 9      0.725084  1 C  pz         
+     3     -0.246253  1 C  px                 8     -0.161390  1 C  py         
 
- Vector   22  Occ=0.000000D+00  E= 4.586805D-01
-              MO Center=  3.3D-02,  1.3D+00,  3.2D-01, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 4.534817D-01
+              MO Center=  3.5D-02,  1.3D+00,  3.2D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.138077  3 H  s                  6     -0.972217  1 C  s          
-     9     -0.941334  1 C  pz                 8     -0.932025  1 C  py         
-     7     -0.415224  1 C  px                24     -0.349351  5 H  s          
-    22     -0.343145  4 H  s                 17      0.246699  2 F  py         
-    15     -0.233396  2 F  s                  4     -0.178029  1 C  py         
+    20      2.174358  3 H  s                  6     -0.986095  1 C  s          
+     9     -0.963967  1 C  pz                 8     -0.935501  1 C  py         
+     7     -0.430299  1 C  px                24     -0.370153  5 H  s          
+    22     -0.356776  4 H  s                 17      0.244619  2 F  py         
+    15     -0.228478  2 F  s                  4     -0.175126  1 C  py         
 
- Vector   23  Occ=0.000000D+00  E= 7.295192D-01
-              MO Center=  5.7D-01, -1.4D+00,  6.5D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.693096  6 Cl s                 34     -1.698580  6 Cl s          
-    32     -0.433106  6 Cl py                26     -0.380432  6 Cl s          
-    36      0.276327  6 Cl py                33      0.222633  6 Cl pz         
-     8     -0.217634  1 C  py                31      0.181394  6 Cl px         
-
- Vector   24  Occ=0.000000D+00  E= 8.084374D-01
-              MO Center=  3.7D-01, -9.4D-01,  4.2D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.870941  6 Cl pz                37     -0.783385  6 Cl pz         
-    32      0.664771  6 Cl py                36     -0.643718  6 Cl py         
-    31      0.382250  6 Cl px                35     -0.337943  6 Cl px         
-    29     -0.251641  6 Cl pz                 8     -0.237382  1 C  py         
-    19      0.237755  3 H  s                  9     -0.222060  1 C  pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.101561D-01
-              MO Center=  3.7D-01, -9.5D-01,  4.1D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.012378  6 Cl px                35     -0.931730  6 Cl px         
-    33     -0.550207  6 Cl pz                37      0.507402  6 Cl pz         
-    27     -0.292092  6 Cl px                 7     -0.275695  1 C  px         
-    23     -0.201311  5 H  s                 21      0.198966  4 H  s          
-     3      0.173242  1 C  px                29      0.158743  6 Cl pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.654941D-01
-              MO Center=  2.3D-01, -6.5D-01,  2.3D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.305799  6 Cl s                 36      1.243784  6 Cl py         
-     8      0.905909  1 C  py                30     -0.859999  6 Cl s          
-    32     -0.810958  6 Cl py                37     -0.737338  6 Cl pz         
-    35     -0.575238  6 Cl px                33      0.507891  6 Cl pz         
-    31      0.391053  6 Cl px                 9     -0.377812  1 C  pz         
-
- Vector   27  Occ=0.000000D+00  E= 9.490783D-01
-              MO Center= -8.5D-02,  3.6D-01, -8.8D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.265697  1 C  px                 9     -0.719565  1 C  pz         
-     3     -0.655282  1 C  px                35     -0.564010  6 Cl px         
-    21     -0.465747  4 H  s                 23      0.466930  5 H  s          
-     5      0.370990  1 C  pz                31      0.364388  6 Cl px         
-    37      0.321055  6 Cl pz                33     -0.208745  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.635053D-01
-              MO Center= -1.9D-01,  1.5D-01, -3.3D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.220413  1 C  pz                 8      0.789865  1 C  py         
-     5     -0.630816  1 C  pz                 7      0.597815  1 C  px         
-    19     -0.473405  3 H  s                 37     -0.473665  6 Cl pz         
-    36     -0.400024  6 Cl py                 4     -0.367532  1 C  py         
-     3     -0.313548  1 C  px                33      0.296525  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.48944810 y =   0.67984843 z =   0.98522714
-
- moments of inertia (a.u.)
- ------------------
-         835.609049141379          26.257844331721         -26.640304427830
-          26.257844331721         106.521767868134        -125.604789233448
-         -26.640304427830        -125.604789233448         777.130751298339
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.68   1.99  0.37  1.51  1.23  1.57
-    2 F    9     9.85   1.98  0.42  2.47  1.58  3.39
-    3 H    1     0.69   0.44  0.25
-    4 H    1     0.72   0.47  0.25
-    5 H    1     0.72   0.47  0.25
-    6 Cl  17    17.33   2.00  1.96  5.91  1.10  2.97  0.90  2.50
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.139592      0.000000     15.233030
-     1   0 1 0     -3.617856      0.000000     23.691593
-     1   0 0 1     -2.835324      0.000000     31.062443
-
-     2   2 0 0    -19.798996      0.000000     22.802201
-     2   1 1 0     -2.361860      0.000000     -2.905989
-     2   1 0 1     -1.632081      0.000000     29.194573
-     2   0 2 0    -49.303430      0.000000    378.118468
-     2   0 1 1    -11.038021      0.000000     79.650868
-     2   0 0 2    -24.478338      0.000000     74.909329
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.452614   0.986076  -0.631324   -0.001122   0.018016   0.002457
-   2 F       0.621292   5.625523   2.363995    0.001615   0.010922   0.004723
-   3 H       0.058696   2.490732   0.613027   -0.002822  -0.018222  -0.009602
-   4 H       0.491132   0.958110  -2.426471    0.000524  -0.002109   0.000594
-   5 H      -2.433969   0.577262  -0.772241    0.000720  -0.002709   0.000513
-   6 Cl      0.837719  -2.169452   0.950595    0.001084  -0.005898   0.001315
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     9
- neb: final energy  -595.65036194331492     
- neb: sum0a,sum0b,sum0,sum0_old=   4.1916450229468633E-002   3.7664117192074173E-002   3.7664117192074173E-002   4.1916450229468633E-002                    2 T   5.0000000000000010E-002
- neb: imax,Gmax=                  110   5.5913518376062177E-002
-
- neb: Path Energy #                    8
- neb: ----------------------------
- neb:                     1  -595.76264714259776     
- neb:                     2  -595.75345935428879     
- neb:                     3  -595.71763897063852     
- neb:                     4  -595.66713724606404     
- neb:                     5  -595.63518482356255     
- neb:                     6  -595.63218289938698     
- neb:                     7  -595.64038403209020     
- neb:                     8  -595.64803569272169     
- neb:                     9  -595.65036194331492     
- neb:                    10  -595.64682363509269     
-
-
- XYZ FILE for bead_list:bead_list                                         
- ------------------------------------------
-                    6
- energy=  -595.76264714259776     
-C          -0.129967    1.217025    0.011417
-F          -0.349175    2.621331   -0.010145
-H           0.429645    0.964579    0.895286
-H           0.422060    0.933614   -0.867230
-H          -1.081276    0.715716    0.024032
-Cl          0.244232   -1.971061   -0.001723
-                    6
- energy=  -595.75345935428879     
-C          -0.152328    1.168202   -0.037129
-F          -0.258949    2.632987    0.149464
-H           0.389167    0.971307    0.831202
-H           0.393408    0.887241   -0.929519
-H          -1.113957    0.671099   -0.042754
-Cl          0.278177   -1.849633    0.080374
-                    6
- energy=  -595.71763897063852     
-C          -0.173639    1.089923   -0.090796
-F          -0.169391    2.669121    0.312802
-H           0.346481    1.003187    0.770851
-H           0.372337    0.833956   -0.992435
-H          -1.148828    0.619337   -0.103881
-Cl          0.308558   -1.734319    0.155098
-                    6
- energy=  -595.66713724606404     
-C          -0.185852    0.975083   -0.140285
-F          -0.089511    2.730878    0.466119
-H           0.303344    1.062564    0.715184
-H           0.356701    0.782967   -1.047481
-H          -1.180212    0.569594   -0.154022
-Cl          0.331048   -1.639882    0.212122
-                    6
- energy=  -595.63518482356255     
-C          -0.191070    0.844147   -0.179078
-F          -0.013938    2.794516    0.611590
-H           0.255524    1.135048    0.653641
-H           0.342949    0.735918   -1.094802
-H          -1.206105    0.523712   -0.198345
-Cl          0.348158   -1.552136    0.258632
-                    6
- energy=  -595.63218289938698     
-C          -0.194283    0.726024   -0.211376
-F           0.065644    2.845017    0.761165
-H           0.200198    1.204035    0.578702
-H           0.325923    0.685121   -1.139272
-H          -1.227095    0.475442   -0.244684
-Cl          0.365131   -1.454434    0.307103
-                    6
- energy=  -595.64038403209020     
-C          -0.203827    0.636781   -0.246325
-F           0.153676    2.888718    0.924241
-H           0.141863    1.256286    0.494393
-H           0.304705    0.626609   -1.186104
-H          -1.248460    0.421805   -0.301376
-Cl          0.387560   -1.348996    0.366808
-                    6
- energy=  -595.64803569272169     
-C          -0.221186    0.577495   -0.291433
-F           0.242328    2.931342    1.089291
-H           0.084052    1.291846    0.408518
-H           0.282684    0.566312   -1.234317
-H          -1.265857    0.361557   -0.355743
-Cl          0.413496   -1.247348    0.435321
-                    6
- energy=  -595.65036194331492     
-C          -0.239513    0.521809   -0.334082
-F           0.328773    2.976898    1.250972
-H           0.031060    1.318038    0.324400
-H           0.259896    0.507010   -1.284032
-H          -1.288000    0.305474   -0.408652
-Cl          0.443302   -1.148024    0.503033
-                    6
- energy=  -595.64682363509269     
-C          -0.260082    0.465317   -0.381633
-F           0.414123    3.040166    1.412717
-H          -0.019845    1.332382    0.243257
-H           0.240698    0.451436   -1.331036
-H          -1.309431    0.250979   -0.459095
-Cl          0.470054   -1.059075    0.567428
-
-      
-     NEB Method
-     algorithm      =         3 (QN Fixed Point - Damped Verlet)
-     maxiter        =        10
-     nbeads         =        10
-     nhist          =        10
-     natoms         =         6
-     stepsize       = 0.100E+00
-     trust          = 0.100E+00
-     kbeads         = 0.100E+00
-     Gmax tolerance = 0.450E-03
-     Grms tolerance = 0.300E-03
-     Xmax tolerance = 0.180E-03
-     Xrms tolerance = 0.120E-03
-      
-
-     Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
-     ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb    8    -595.672316    -595.635185    -595.762647    -595.632183  0.05591  0.01447  0.00076  0.00005    106.0
-                                                                ok  
-
- it,converged=                    8 F
- neb: iteration #                    9
- neb: using fixed point
- neb: |<s|s>|,<g|s>=   6.9210345085673669E-002  0.12474938792280924     
- neb: taking fixed point step, running internal beads
- neb: running bead                     2
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.28974134    2.21529638   -0.07125759     2.000
-     2   -0.48873447    4.96728019    0.28162010     1.720
-     3    0.73810814    1.82399204    1.57269320     1.300
-     4    0.74073815    1.68008203   -1.75876740     1.300
-     5   -2.10651557    1.27172023   -0.08417546     1.300
-     6    0.52840161   -3.49011943    0.15746810     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   175 )     175
-    2 (     24,   361 )     361
-    3 (      9,   134 )     134
-    4 (     10,   142 )     142
-    5 (     14,   135 )     135
-    6 (     28,   508 )     508
- number of -cosmo- surface points =      105
- molecular surface =     90.271 angstrom**2
- molecular volume  =     55.740 angstrom**3
- G(cav/disp)       =      1.311 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     106.1s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     106.1s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 105
-rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 105
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.808D+04 #integrals = 1.677D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7542516668  2.44D-02  6.80D-03    104.1
-                 2     -595.7542930603  3.98D-04  1.58D-04    104.2
-                 3     -595.7542934326  2.66D-05  1.39D-05    104.3
-                 4     -595.7542933721  2.42D-06  1.19D-06    104.3
-                 5     -595.7542934007  5.37D-07  1.89D-07    104.4
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7542934007
- (electrostatic) solvation energy =       595.7542934007 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.754293400749
-      One-electron energy =  -1001.653645582076
-      Two-electron energy =    318.306192088505
- Nuclear repulsion energy =     81.068878107038
-             COSMO energy =      6.524281985783
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9727
-    2  -26.0988
-    3  -11.2221
-    4  -10.3617
-    5   -7.8245
-    6   -7.8245
-    7   -7.8245
-    8   -1.5157
-    9   -0.9485
-   10   -0.9267
-   11   -0.6552
-   12   -0.6419
-   13   -0.6022
-   14   -0.5083
-   15   -0.5081
-   16   -0.3629
-   17   -0.3627
-   18   -0.3595
-   19    0.3004
-   20    0.3284
-   21    0.3639
-   22    0.3811
-   23    0.7403
-   24    0.8681
-   25    0.8701
-   26    0.8763
-   27    0.9491
-   28    0.9589
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    9  Occ=2.000000D+00  E=-9.485368D-01
-              MO Center=  1.4D-01, -8.5D-01,  5.3D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.455476  6 Cl s                 30      0.452672  6 Cl s          
-    26     -0.378477  6 Cl s                  6      0.321974  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.267454D-01
-              MO Center= -2.1D-05,  2.1D-01,  2.7D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.480850  1 C  s                 34     -0.335174  6 Cl s          
-    30     -0.319652  6 Cl s                 26      0.270426  6 Cl s          
-    15     -0.221087  2 F  s                  2      0.175561  1 C  s          
-     1     -0.165908  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.551655D-01
-              MO Center= -1.9D-01,  1.8D+00,  7.2D-02, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.311071  2 F  pz                14      0.288342  2 F  pz         
-     5      0.242799  1 C  pz                 9      0.215162  1 C  pz         
-    16      0.204141  2 F  px                12      0.188475  2 F  px         
-    19      0.153491  3 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.418920D-01
-              MO Center= -2.4D-01,  1.9D+00, -6.1D-03, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.352819  2 F  px                12      0.326173  2 F  px         
-     7      0.230936  1 C  px                 3      0.226267  1 C  px         
-    18     -0.209764  2 F  pz                14     -0.193891  2 F  pz         
-
- Vector   13  Occ=2.000000D+00  E=-6.021669D-01
-              MO Center= -2.1D-01,  2.2D+00,  1.2D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.463370  2 F  py                13      0.389603  2 F  py         
-     4     -0.256169  1 C  py                18      0.186631  2 F  pz         
-    14      0.162481  2 F  pz                 8     -0.155860  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-5.083413D-01
-              MO Center= -2.8D-01,  1.7D+00,  1.4D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.428066  2 F  px                12      0.361373  2 F  px         
-     3     -0.279050  1 C  px                24      0.213861  5 H  s          
-    23      0.196168  5 H  s                 19     -0.176227  3 H  s          
-    18      0.156501  2 F  pz                20     -0.156936  3 H  s          
-
- Vector   15  Occ=2.000000D+00  E=-5.080893D-01
-              MO Center= -9.0D-02,  1.7D+00, -4.8D-02, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.413463  2 F  pz                14      0.349458  2 F  pz         
-     5     -0.276244  1 C  pz                22      0.230935  4 H  s          
-    21      0.211113  4 H  s          
-
- Vector   16  Occ=2.000000D+00  E=-3.629337D-01
-              MO Center=  2.8D-01, -1.8D+00,  8.3D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.580673  6 Cl pz                33      0.549811  6 Cl pz         
-    29     -0.263159  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.627473D-01
-              MO Center=  2.8D-01, -1.8D+00,  8.3D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.579439  6 Cl px                31      0.549011  6 Cl px         
-    27     -0.262736  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.595229D-01
-              MO Center=  2.7D-01, -1.8D+00,  8.4D-02, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.575322  6 Cl py                32      0.552013  6 Cl py         
-    28     -0.263419  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 3.003968D-01
-              MO Center= -6.4D-02,  1.1D+00,  1.0D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.563987  1 C  s                 20     -1.161806  3 H  s          
-     8     -0.944458  1 C  py                24     -0.776438  5 H  s          
-    22     -0.770161  4 H  s                 15      0.357687  2 F  s          
-     4     -0.263810  1 C  py                17     -0.251473  2 F  py         
-     7      0.235742  1 C  px                 9      0.172533  1 C  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.283701D-01
-              MO Center= -3.0D-01,  9.8D-01, -4.1D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.554653  1 C  s                 22     -1.076457  4 H  s          
-    24     -1.005789  5 H  s                  9     -0.584502  1 C  pz         
-    15     -0.382089  2 F  s                 17      0.366144  2 F  py         
-     7     -0.337581  1 C  px                 8      0.219213  1 C  py         
-    13      0.199112  2 F  py                30      0.198589  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.639442D-01
-              MO Center= -3.8D-01,  7.9D-01, -4.3D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.507193  5 H  s                 22      1.441965  4 H  s          
-     7     -1.193914  1 C  px                 9      0.660746  1 C  pz         
-     3     -0.280322  1 C  px                 8     -0.167456  1 C  py         
-     5      0.156150  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.810910D-01
-              MO Center=  2.6D-01,  1.0D+00,  6.1D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.829529  3 H  s                  9     -1.132719  1 C  pz         
-     6     -0.739649  1 C  s                 22     -0.580561  4 H  s          
-     7     -0.572802  1 C  px                24     -0.539375  5 H  s          
-     8     -0.498965  1 C  py                15      0.375468  2 F  s          
-    17     -0.310486  2 F  py                 5     -0.233151  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.403415D-01
-              MO Center=  2.6D-01, -1.7D+00,  7.2D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.742920  6 Cl s                 34     -1.603443  6 Cl s          
-    26     -0.417071  6 Cl s                  6     -0.386243  1 C  s          
-     4     -0.272521  1 C  py                 8      0.183944  1 C  py         
-    20      0.175990  3 H  s                 32     -0.161767  6 Cl py         
-    36      0.152626  6 Cl py         
-
- Vector   24  Occ=0.000000D+00  E= 8.681016D-01
-              MO Center=  2.0D-01, -1.5D+00,  8.5D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.124523  6 Cl pz                37     -1.039143  6 Cl pz         
-     9     -0.559333  1 C  pz                29     -0.326851  6 Cl pz         
-    31     -0.269848  6 Cl px                21     -0.262861  4 H  s          
-    35      0.249963  6 Cl px                 5      0.181080  1 C  pz         
-    22     -0.171412  4 H  s                 19      0.167132  3 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.700760D-01
-              MO Center=  2.5D-01, -1.5D+00,  5.2D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.127744  6 Cl px                35     -1.043952  6 Cl px         
-     7     -0.521842  1 C  px                27     -0.327628  6 Cl px         
-    33      0.275385  6 Cl pz                37     -0.255086  6 Cl pz         
-    23     -0.248043  5 H  s                  9     -0.180553  1 C  pz         
-    24     -0.176062  5 H  s                 19      0.172293  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 8.763441D-01
-              MO Center=  1.7D-01, -1.1D+00,  4.7D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.032627  6 Cl py                36     -0.920892  6 Cl py         
-     4     -0.500878  1 C  py                 8      0.408344  1 C  py         
-     6     -0.328192  1 C  s                 28     -0.302293  6 Cl py         
-    20      0.164597  3 H  s                 31     -0.157891  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.490962D-01
-              MO Center= -1.7D-01,  8.3D-01, -1.6D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.189649  1 C  pz                 7      0.753869  1 C  px         
-     5     -0.619971  1 C  pz                19     -0.504754  3 H  s          
-     3     -0.406295  1 C  px                33      0.379825  6 Cl pz         
-    37     -0.378426  6 Cl pz                23      0.286367  5 H  s          
-    21      0.242532  4 H  s                 31      0.225448  6 Cl px         
-
- Vector   28  Occ=0.000000D+00  E= 9.589107D-01
-              MO Center= -7.2D-02,  9.1D-01,  7.8D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.116312  1 C  px                 9     -0.727064  1 C  pz         
-     3     -0.617350  1 C  px                21     -0.477806  4 H  s          
-    23      0.451250  5 H  s                  5      0.400059  1 C  pz         
-    35     -0.347030  6 Cl px                31      0.344405  6 Cl px         
-    37      0.233452  6 Cl pz                33     -0.232233  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.07367580 y =   0.05394398 z =   0.14102409
-
- moments of inertia (a.u.)
- ------------------
-         967.914748173161         118.676407469407           0.138696907728
-         118.676407469407          27.188710371879          -4.744352925196
-           0.138696907728          -4.744352925196         981.743377718402
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.22   1.99  0.38  1.53  1.03  1.28
-    2 F    9     9.46   1.98  0.44  2.45  1.55  3.03
-    3 H    1     0.77   0.51  0.26
-    4 H    1     0.79   0.48  0.30
-    5 H    1     0.78   0.48  0.30
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.14
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.424825      0.000000      2.218100
-     1   0 1 0      2.230770      0.000000      3.441064
-     1   0 0 1     -0.293999      0.000000      4.513743
-
-     2   2 0 0    -20.460948      0.000000     12.930898
-     2   1 1 0      2.739386      0.000000    -57.139541
-     2   1 0 1      0.007046      0.000000      0.334998
-     2   0 2 0    -41.135560      0.000000    466.352847
-     2   0 1 1      0.020304      0.000000      2.106590
-     2   0 0 2    -20.108574      0.000000      6.739502
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.289741   2.215296  -0.071258    0.001411  -0.026788  -0.003583
-   2 F      -0.488734   4.967280   0.281620    0.010601   0.020995   0.023102
-   3 H       0.738108   1.823992   1.572693   -0.011705   0.024319  -0.013737
-   4 H       0.740738   1.680082  -1.758767    0.001680  -0.012486  -0.003843
-   5 H      -2.106516   1.271720  -0.084175   -0.001323  -0.012334  -0.002212
-   6 Cl      0.528402  -3.490119   0.157468   -0.000665   0.006294   0.000273
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
-                 ----------------------------------------
- neb: finished bead                     2
- neb: final energy  -595.75429340074936     
- neb: running bead                     3
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.32379990    2.07148579   -0.17580566     2.000
-     2   -0.31747527    5.03285933    0.59318411     1.720
-     3    0.65870552    1.88379521    1.46161017     1.300
-     4    0.69311858    1.57449585   -1.88147193     1.300
-     5   -2.17573188    1.17311999   -0.20217521     1.300
-     6    0.58743947   -3.26750474    0.30223948     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   176 )     176
-    2 (     24,   381 )     381
-    3 (      8,   118 )     118
-    4 (     11,   145 )     145
-    5 (     14,   138 )     138
-    6 (     28,   501 )     501
- number of -cosmo- surface points =      103
- molecular surface =     90.601 angstrom**2
- molecular volume  =     55.920 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     107.0s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     107.0s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 103
-rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 103
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.908D+04 #integrals = 1.703D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7190313214  3.15D-02  6.65D-03    105.0
-                 2     -595.7191124693  9.88D-04  4.23D-04    105.1
-                 3     -595.7191132418  1.04D-04  5.87D-05    105.1
-                 4     -595.7191133282  1.28D-05  5.18D-06    105.2
-                 5     -595.7191131790  2.00D-06  1.09D-06    105.3
-                 6     -595.7191133071  5.04D-07  2.27D-07    105.4
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7191133071
- (electrostatic) solvation energy =       595.7191133071 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.719113307052
-      One-electron energy =  -1001.834871828693
-      Two-electron energy =    318.552198445283
- Nuclear repulsion energy =     81.007842579443
-             COSMO energy =      6.555717496915
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9741
-    2  -26.0677
-    3  -11.2292
-    4  -10.3631
-    5   -7.8260
-    6   -7.8259
-    7   -7.8258
-    8   -1.4634
-    9   -0.9557
-   10   -0.9262
-   11   -0.6455
-   12   -0.6121
-   13   -0.5500
-   14   -0.5126
-   15   -0.5005
-   16   -0.3643
-   17   -0.3640
-   18   -0.3591
-   19    0.2477
-   20    0.3089
-   21    0.3580
-   22    0.3796
-   23    0.7397
-   24    0.8642
-   25    0.8661
-   26    0.8951
-   27    0.9447
-   28    0.9568
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.463448D+00
-              MO Center= -1.7D-01,  2.6D+00,  2.9D-01, r^2= 4.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.788183  2 F  s                 10     -0.248106  2 F  s          
-    11      0.236978  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.557003D-01
-              MO Center=  1.2D-01, -5.6D-01,  7.4D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.422509  6 Cl s                 34      0.420015  6 Cl s          
-     6      0.367138  1 C  s                 26     -0.352205  6 Cl s          
-
- Vector   10  Occ=2.000000D+00  E=-9.262072D-01
-              MO Center=  5.1D-02, -7.7D-02,  4.7D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.460925  1 C  s                 34     -0.379424  6 Cl s          
-    30     -0.358249  6 Cl s                 26      0.303865  6 Cl s          
-    15     -0.174342  2 F  s                  2      0.168888  1 C  s          
-     1     -0.158640  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.455200D-01
-              MO Center= -1.3D-01,  1.5D+00,  5.9D-02, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.291932  1 C  pz                 9      0.223197  1 C  pz         
-    17     -0.200401  2 F  py                19      0.195019  3 H  s          
-    18      0.189771  2 F  pz                13     -0.177197  2 F  py         
-    14      0.176212  2 F  pz                 3      0.150128  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.120615D-01
-              MO Center= -2.3D-01,  1.6D+00, -4.8D-02, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.297394  2 F  px                12      0.271996  2 F  px         
-     3      0.270616  1 C  px                 7      0.258794  1 C  px         
-    23     -0.168170  5 H  s                 21      0.163891  4 H  s          
-    18     -0.161463  2 F  pz         
-
- Vector   13  Occ=2.000000D+00  E=-5.499972D-01
-              MO Center= -1.6D-01,  2.3D+00,  2.4D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.386239  2 F  pz                14      0.331908  2 F  pz         
-    17      0.321456  2 F  py                13      0.268417  2 F  py         
-     4     -0.201872  1 C  py                 8     -0.177344  1 C  py         
-    16      0.163504  2 F  px         
-
- Vector   14  Occ=2.000000D+00  E=-5.125647D-01
-              MO Center= -2.2D-01,  2.0D+00,  6.1D-02, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.433264  2 F  px                12      0.369773  2 F  px         
-    18     -0.251674  2 F  pz                 3     -0.214202  1 C  px         
-    14     -0.214898  2 F  pz                22     -0.186642  4 H  s          
-    24      0.186830  5 H  s                 23      0.164737  5 H  s          
-    21     -0.162698  4 H  s          
-
- Vector   15  Occ=2.000000D+00  E=-5.005043D-01
-              MO Center= -9.6D-02,  2.0D+00,  2.7D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.341718  2 F  py                18     -0.299709  2 F  pz         
-    13      0.284105  2 F  py                14     -0.257310  2 F  pz         
-    16     -0.232906  2 F  px                 5      0.212163  1 C  pz         
-    12     -0.198494  2 F  px                19      0.197622  3 H  s          
-
- Vector   16  Occ=2.000000D+00  E=-3.643296D-01
-              MO Center=  3.1D-01, -1.7D+00,  1.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.570126  6 Cl pz                33      0.540444  6 Cl pz         
-    29     -0.258612  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.639913D-01
-              MO Center=  3.1D-01, -1.7D+00,  1.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.568828  6 Cl px                31      0.539700  6 Cl px         
-    27     -0.258192  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.590551D-01
-              MO Center=  3.0D-01, -1.6D+00,  1.7D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.574236  6 Cl py                32      0.547378  6 Cl py         
-    28     -0.261376  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 2.476867D-01
-              MO Center= -1.9D-01,  1.4D+00, -4.8D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.729523  1 C  py                20      0.505020  3 H  s          
-    17      0.427189  2 F  py                15     -0.405063  2 F  s          
-     4      0.370452  1 C  py                 9     -0.300173  1 C  pz         
-     7     -0.263407  1 C  px                13      0.255215  2 F  py         
-    18      0.160649  2 F  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.089423D-01
-              MO Center= -2.7D-01,  7.2D-01, -3.3D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.216351  1 C  s                 24     -1.242711  5 H  s          
-    22     -1.233761  4 H  s                 20     -0.811512  3 H  s          
-     8     -0.499198  1 C  py                 9     -0.202501  1 C  pz         
-     1     -0.160783  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.579780D-01
-              MO Center= -3.8D-01,  7.4D-01, -5.0D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.473261  5 H  s                 22      1.451199  4 H  s          
-     7     -1.192246  1 C  px                 9      0.636125  1 C  pz         
-     3     -0.279145  1 C  px                 8     -0.161531  1 C  py         
-     5      0.151691  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.795529D-01
-              MO Center=  2.7D-01,  9.7D-01,  5.8D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.092416  3 H  s                  9     -1.322364  1 C  pz         
-    22     -0.730378  4 H  s                  6     -0.673483  1 C  s          
-     7     -0.657149  1 C  px                24     -0.607079  5 H  s          
-     8     -0.366011  1 C  py                 5     -0.241715  1 C  pz         
-    15      0.198997  2 F  s                 17     -0.195069  2 F  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.396577D-01
-              MO Center=  3.0D-01, -1.7D+00,  1.5D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.746634  6 Cl s                 34     -1.600140  6 Cl s          
-    26     -0.419374  6 Cl s                  6     -0.347068  1 C  s          
-     4     -0.243844  1 C  py                32     -0.193257  6 Cl py         
-    36      0.191517  6 Cl py                 8      0.180900  1 C  py         
-    20      0.160273  3 H  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.642375D-01
-              MO Center=  1.9D-01, -1.2D+00,  1.3D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.028983  6 Cl pz                37     -0.945868  6 Cl pz         
-     9     -0.642990  1 C  pz                31     -0.469089  6 Cl px         
-    35      0.430759  6 Cl px                29     -0.299468  6 Cl pz         
-    21     -0.291659  4 H  s                  5      0.226125  1 C  pz         
-    22     -0.191440  4 H  s                  7      0.180511  1 C  px         
-
- Vector   25  Occ=0.000000D+00  E= 8.660536D-01
-              MO Center=  2.4D-01, -1.2D+00,  6.6D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.010127  6 Cl px                35     -0.930450  6 Cl px         
-     7     -0.599113  1 C  px                33      0.439708  6 Cl pz         
-    37     -0.405438  6 Cl pz                 9     -0.378150  1 C  pz         
-    27     -0.293822  6 Cl px                23     -0.259311  5 H  s          
-    20      0.252135  3 H  s                 32      0.236908  6 Cl py         
-
- Vector   26  Occ=0.000000D+00  E= 8.951090D-01
-              MO Center=  2.1D-01, -1.1D+00,  1.1D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.062990  6 Cl py                36     -0.952071  6 Cl py         
-     4     -0.412190  1 C  py                28     -0.310303  6 Cl py         
-     8      0.306449  1 C  py                 6     -0.301796  1 C  s          
-    31     -0.251218  6 Cl px                35      0.228854  6 Cl px         
-    19      0.169737  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.446635D-01
-              MO Center= -1.6D-01,  5.6D-01, -1.9D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.210574  1 C  pz                 7      0.715711  1 C  px         
-     5     -0.610174  1 C  pz                37     -0.457211  6 Cl pz         
-    33      0.454375  6 Cl pz                19     -0.447396  3 H  s          
-     3     -0.384974  1 C  px                23      0.277764  5 H  s          
-    21      0.254378  4 H  s                 35     -0.245115  6 Cl px         
-
- Vector   28  Occ=0.000000D+00  E= 9.567865D-01
-              MO Center= -5.9D-02,  7.2D-01,  3.1D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.071281  1 C  px                 9     -0.673740  1 C  pz         
-     3     -0.610669  1 C  px                21     -0.461178  4 H  s          
-    23      0.441839  5 H  s                 35     -0.431799  6 Cl px         
-    31      0.421618  6 Cl px                 5      0.376998  1 C  pz         
-    37      0.272792  6 Cl pz                33     -0.267507  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.14196991 y =   0.15771501 z =   0.27687698
-
- moments of inertia (a.u.)
- ------------------
-         922.532800492846         107.292813857186          -0.701372236136
-         107.292813857186          30.265150211648         -14.351431877050
-          -0.701372236136         -14.351431877050         931.351687297634
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.28   1.99  0.39  1.50  1.07  1.33
-    2 F    9     9.47   1.98  0.44  2.43  1.55  3.06
-    3 H    1     0.74   0.52  0.22
-    4 H    1     0.77   0.48  0.29
-    5 H    1     0.77   0.47  0.29
-    6 Cl  17    17.97   2.00  1.96  5.91  1.04  2.94  1.00  3.13
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.562614      0.000000      4.362486
-     1   0 1 0      1.745643      0.000000      6.808479
-     1   0 0 1     -0.641842      0.000000      8.799857
-
-     2   2 0 0    -20.354111      0.000000     13.050756
-     2   1 1 0      2.609156      0.000000    -51.255814
-     2   1 0 1     -0.039077      0.000000      1.763536
-     2   0 2 0    -41.190584      0.000000    442.619293
-     2   0 1 1     -0.290049      0.000000      7.448793
-     2   0 0 2    -20.127518      0.000000     10.622296
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.323800   2.071486  -0.175806    0.012015  -0.053290  -0.001806
-   2 F      -0.317475   5.032859   0.593184    0.019165   0.042593   0.044515
-   3 H       0.658706   1.883795   1.461610   -0.025811   0.042795  -0.033254
-   4 H       0.693119   1.574496  -1.881472   -0.000140  -0.020946  -0.004995
-   5 H      -2.175732   1.173120  -0.202175   -0.003985  -0.021814  -0.004886
-   6 Cl      0.587439  -3.267505   0.302239   -0.001243   0.010663   0.000426
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     3
- neb: final energy  -595.71911330705234     
- neb: running bead                     4
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.35548419    1.84175372   -0.27287295     2.000
-     2   -0.16785519    5.15303101    0.88122926     1.720
-     3    0.58005907    2.00249623    1.36270131     1.300
-     4    0.67229230    1.48280055   -1.98544095     1.300
-     5   -2.23552560    1.07949706   -0.29548649     1.300
-     6    0.62877012   -3.09132714    0.40745077     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   176 )     176
-    2 (     24,   404 )     404
-    3 (      8,    93 )      93
-    4 (     11,   146 )     146
-    5 (     14,   140 )     140
-    6 (     28,   486 )     486
- number of -cosmo- surface points =      103
- molecular surface =     89.970 angstrom**2
- molecular volume  =     55.523 angstrom**3
- G(cav/disp)       =      1.310 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     108.0s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     108.0s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.919D+04 #integrals = 1.734D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6684716762  2.36D-02  6.91D-03    106.0
-                 2     -595.6685166662  2.27D-04  9.10D-05    106.0
-                 3     -595.6685168330  1.84D-05  1.03D-05    106.1
-                 4     -595.6685168100  2.95D-06  1.02D-06    106.2
-                 5     -595.6685169015  1.49D-06  5.57D-07    106.3
-                 6     -595.6685169008  1.04D-06  2.70D-07    106.4
-                 7     -595.6685168950  5.72D-07  2.70D-07    106.4
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6685168950
- (electrostatic) solvation energy =       595.6685168950 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.668516894988
-      One-electron energy =  -1000.744424126574
-      Two-electron energy =    318.210671713155
- Nuclear repulsion energy =     80.345004397554
-             COSMO energy =      6.520231120877
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9813
-    2  -26.0002
-    3  -11.2432
-    4  -10.3704
-    5   -7.8333
-    6   -7.8329
-    7   -7.8329
-    8   -1.3913
-    9   -0.9698
-   10   -0.9286
-   11   -0.6452
-   12   -0.6066
-   13   -0.4853
-   14   -0.4852
-   15   -0.4574
-   16   -0.3698
-   17   -0.3694
-   18   -0.3586
-   19    0.1689
-   20    0.3051
-   21    0.3537
-   22    0.3800
-   23    0.7405
-   24    0.8514
-   25    0.8550
-   26    0.9178
-   27    0.9422
-   28    0.9467
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.391303D+00
-              MO Center= -8.9D-02,  2.7D+00,  4.5D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.802665  2 F  s                 10     -0.250638  2 F  s          
-    11      0.237545  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.697730D-01
-              MO Center=  9.5D-02, -4.1D-01,  5.9D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.403246  6 Cl s                  6      0.395065  1 C  s          
-    34      0.389782  6 Cl s                 26     -0.333663  6 Cl s          
-     2      0.153940  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.286433D-01
-              MO Center=  7.4D-02, -2.7D-01,  5.0D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.444092  1 C  s                 34     -0.409404  6 Cl s          
-    30     -0.381640  6 Cl s                 26      0.324586  6 Cl s          
-     2      0.170764  1 C  s                  1     -0.155186  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.452131D-01
-              MO Center= -1.2D-01,  1.2D+00,  3.2D-02, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.331714  1 C  pz                19      0.239100  3 H  s          
-     9      0.237243  1 C  pz                 3      0.183868  1 C  px         
-    17     -0.167449  2 F  py         
-
- Vector   12  Occ=2.000000D+00  E=-6.066324D-01
-              MO Center= -2.7D-01,  9.5D-01, -2.9D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.335645  1 C  px                 7      0.265497  1 C  px         
-    21      0.221308  4 H  s                 23     -0.219591  5 H  s          
-     5     -0.197078  1 C  pz                22      0.159053  4 H  s          
-    24     -0.157405  5 H  s                  9     -0.155944  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.853012D-01
-              MO Center= -9.5D-02,  2.5D+00,  4.2D-01, r^2= 9.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.466894  2 F  pz                14      0.396124  2 F  pz         
-    16      0.355549  2 F  px                12      0.301629  2 F  px         
-     6     -0.155010  1 C  s          
-
- Vector   14  Occ=2.000000D+00  E=-4.851734D-01
-              MO Center= -1.0D-01,  2.6D+00,  4.0D-01, r^2= 8.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.480371  2 F  px                12      0.407100  2 F  px         
-    18     -0.361551  2 F  pz                14     -0.306472  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.573591D-01
-              MO Center= -4.7D-02,  1.9D+00,  3.3D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.491701  2 F  py                13      0.408691  2 F  py         
-     8     -0.193302  1 C  py                32      0.162189  6 Cl py         
-
- Vector   16  Occ=2.000000D+00  E=-3.698458D-01
-              MO Center=  3.3D-01, -1.6D+00,  2.2D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.542275  6 Cl pz                33      0.518242  6 Cl pz         
-    29     -0.247541  6 Cl pz                35      0.203693  6 Cl px         
-    31      0.194480  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.694036D-01
-              MO Center=  3.3D-01, -1.6D+00,  2.1D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.538432  6 Cl px                31      0.515326  6 Cl px         
-    27     -0.246045  6 Cl px                37     -0.204187  6 Cl pz         
-    33     -0.195428  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.585987D-01
-              MO Center=  2.9D-01, -1.1D+00,  2.5D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.556077  6 Cl py                32      0.521083  6 Cl py         
-    28     -0.249218  6 Cl py                17     -0.210118  2 F  py         
-    13     -0.166812  2 F  py         
-
- Vector   19  Occ=0.000000D+00  E= 1.688719D-01
-              MO Center= -1.9D-01,  1.3D+00, -7.4D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.655976  1 C  py                 4      0.415773  1 C  py         
-    17      0.346505  2 F  py                15     -0.250436  2 F  s          
-    13      0.226744  2 F  py                 6      0.180728  1 C  s          
-     7     -0.176604  1 C  px                18      0.174396  2 F  pz         
-    36      0.163208  6 Cl py                 9     -0.155998  1 C  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.051002D-01
-              MO Center= -3.1D-01,  6.9D-01, -4.5D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.188074  1 C  s                 22     -1.279175  4 H  s          
-    24     -1.258102  5 H  s                 20     -0.679254  3 H  s          
-     8     -0.408053  1 C  py                 9     -0.276935  1 C  pz         
-     1     -0.155979  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.536938D-01
-              MO Center= -4.1D-01,  6.8D-01, -5.8D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.507165  4 H  s                 24     -1.507982  5 H  s          
-     7     -1.194660  1 C  px                 9      0.715630  1 C  pz         
-     3     -0.267516  1 C  px                 8     -0.162104  1 C  py         
-     5      0.159160  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.799984D-01
-              MO Center=  2.6D-01,  1.0D+00,  6.4D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.280476  3 H  s                  9     -1.342738  1 C  pz         
-     7     -0.760185  1 C  px                 6     -0.751252  1 C  s          
-    24     -0.669388  5 H  s                 22     -0.622853  4 H  s          
-     8     -0.345317  1 C  py                 5     -0.217265  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.405170D-01
-              MO Center=  3.6D-01, -1.7D+00,  2.3D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.751608  6 Cl s                 34     -1.604900  6 Cl s          
-    26     -0.420010  6 Cl s                  6     -0.308316  1 C  s          
-    32     -0.253179  6 Cl py                36      0.245594  6 Cl py         
-     4     -0.188308  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.513899D-01
-              MO Center=  1.2D-01, -9.4D-01,  6.4D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.026025  6 Cl pz                37     -0.928895  6 Cl pz         
-     9     -0.855436  1 C  pz                 5      0.326685  1 C  pz         
-    19      0.306754  3 H  s                 20      0.304810  3 H  s          
-    29     -0.299580  6 Cl pz                21     -0.240336  4 H  s          
-     7     -0.220506  1 C  px                32      0.206304  6 Cl py         
-
- Vector   25  Occ=0.000000D+00  E= 8.549980D-01
-              MO Center=  2.6D-01, -9.9D-01,  1.4D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.041466  6 Cl px                35     -0.946413  6 Cl px         
-     7     -0.711480  1 C  px                23     -0.307995  5 H  s          
-    27     -0.303781  6 Cl px                 3      0.293221  1 C  px         
-    33     -0.228764  6 Cl pz                21      0.215690  4 H  s          
-    24     -0.207762  5 H  s                 37      0.207838  6 Cl pz         
-
- Vector   26  Occ=0.000000D+00  E= 9.178293D-01
-              MO Center=  2.4D-01, -1.2D+00,  1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.077780  6 Cl py                36     -1.006316  6 Cl py         
-    28     -0.311447  6 Cl py                31     -0.304905  6 Cl px         
-    35      0.289531  6 Cl px                 6     -0.265820  1 C  s          
-    33     -0.264979  6 Cl pz                37      0.253691  6 Cl pz         
-     4     -0.241593  1 C  py                19      0.236781  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.422155D-01
-              MO Center= -1.0D-01,  2.5D-01, -2.2D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.049127  1 C  pz                 7      0.850963  1 C  px         
-     5     -0.523523  1 C  pz                37     -0.468646  6 Cl pz         
-     3     -0.455432  1 C  px                33      0.457180  6 Cl pz         
-    36     -0.379454  6 Cl py                19     -0.364441  3 H  s          
-    32      0.353188  6 Cl py                23      0.349882  5 H  s          
-
- Vector   28  Occ=0.000000D+00  E= 9.467317D-01
-              MO Center= -6.2D-02,  4.3D-01,  5.0D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.948831  1 C  px                 9     -0.829436  1 C  pz         
-     3     -0.523138  1 C  px                35     -0.489279  6 Cl px         
-    31      0.468950  6 Cl px                21     -0.464726  4 H  s          
-     5      0.446959  1 C  pz                37      0.410619  6 Cl pz         
-    33     -0.396927  6 Cl pz                23      0.367105  5 H  s          
-
-
- center of mass
- --------------
- x =   0.19628305 y =   0.23917342 z =   0.38831516
-
- moments of inertia (a.u.)
- ------------------
-         899.822831772620          95.755244718684          -2.171248065175
-          95.755244718684          36.031687686857         -29.249642424286
-          -2.171248065175         -29.249642424286         901.891148981062
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.34   1.99  0.42  1.46  1.10  1.38
-    2 F    9     9.55   1.98  0.44  2.43  1.56  3.13
-    3 H    1     0.70   0.51  0.19
-    4 H    1     0.74   0.48  0.26
-    5 H    1     0.74   0.48  0.26
-    6 Cl  17    17.94   2.00  1.96  5.91  1.05  2.94  0.99  3.10
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.686263      0.000000      6.062316
-     1   0 1 0      0.946554      0.000000      9.440034
-     1   0 0 1     -1.033420      0.000000     12.302263
-
-     2   2 0 0    -20.082331      0.000000     13.518794
-     2   1 1 0      2.368707      0.000000    -45.011235
-     2   1 0 1     -0.122519      0.000000      3.722239
-     2   0 2 0    -43.198367      0.000000    429.167060
-     2   0 1 1     -1.255615      0.000000     15.906860
-     2   0 0 2    -20.208191      0.000000     16.144360
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.355484   1.841754  -0.272873    0.010025  -0.041304   0.008536
-   2 F      -0.167855   5.153031   0.881229    0.019959   0.035241   0.042788
-   3 H       0.580059   2.002496   1.362701   -0.031060   0.033487  -0.045768
-   4 H       0.672292   1.482801  -1.985441   -0.001014  -0.019812  -0.001663
-   5 H      -2.235526   1.079497  -0.295486    0.003426  -0.019007  -0.004438
-   6 Cl      0.628770  -3.091327   0.407451   -0.001337   0.011394   0.000546
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     4
- neb: final energy  -595.66851689498833     
- neb: running bead                     5
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.36352888    1.58269745   -0.34566241     2.000
-     2   -0.02757497    5.27735440    1.15250420     1.720
-     3    0.49059227    2.14781988    1.24989223     1.300
-     4    0.64785655    1.39514421   -2.07315515     1.300
-     5   -2.28369144    0.99406904   -0.37629104     1.300
-     6    0.65860298   -2.92883354    0.49029313     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   178 )     178
-    2 (     26,   424 )     424
-    3 (      8,    78 )      78
-    4 (     12,   152 )     152
-    5 (     14,   141 )     141
-    6 (     28,   481 )     481
- number of -cosmo- surface points =      110
- molecular surface =     90.610 angstrom**2
- molecular volume  =     55.897 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     109.1s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     109.1s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.901D+04 #integrals = 1.760D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6368753329  3.19D-02  9.31D-03    107.1
-                 2     -595.6369590277  1.15D-03  6.93D-04    107.1
-                 3     -595.6369589669  1.80D-04  1.27D-04    107.2
-                 4     -595.6369586360  3.40D-05  2.38D-05    107.3
-                 5     -595.6369585776  4.59D-06  1.84D-06    107.4
-                 6     -595.6369586646  7.88D-07  4.00D-07    107.4
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6369586646
- (electrostatic) solvation energy =       595.6369586646 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.636958664589
-      One-electron energy =  -1000.602833327924
-      Two-electron energy =    318.286351082485
- Nuclear repulsion energy =     80.211860236607
-             COSMO energy =      6.467663344243
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0023
-    2  -25.9083
-    3  -11.2521
-    4  -10.3915
-    5   -7.8546
-    6   -7.8537
-    7   -7.8537
-    8   -1.3179
-    9   -0.9930
-   10   -0.9334
-   11   -0.6487
-   12   -0.6213
-   13   -0.4256
-   14   -0.4215
-   15   -0.4150
-   16   -0.3847
-   17   -0.3843
-   18   -0.3535
-   19    0.1245
-   20    0.3012
-   21    0.3499
-   22    0.4016
-   23    0.7386
-   24    0.8318
-   25    0.8382
-   26    0.9239
-   27    0.9401
-   28    0.9443
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.317906D+00
-              MO Center= -1.5D-02,  2.8D+00,  6.0D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.814473  2 F  s                 10     -0.251567  2 F  s          
-    11      0.233370  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.930452D-01
-              MO Center=  1.2D-01, -5.5D-01,  7.3D-02, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.430138  6 Cl s                 34      0.400338  6 Cl s          
-     6      0.377164  1 C  s                 26     -0.352331  6 Cl s          
-
- Vector   10  Occ=2.000000D+00  E=-9.334172D-01
-              MO Center=  3.5D-02, -1.4D-01,  6.1D-03, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.474568  1 C  s                 34     -0.391876  6 Cl s          
-    30     -0.359097  6 Cl s                 26      0.305710  6 Cl s          
-     2      0.186951  1 C  s                  1     -0.166234  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.486546D-01
-              MO Center= -1.1D-01,  1.0D+00,  4.3D-03, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.345794  1 C  pz                 9      0.253715  1 C  pz         
-    19      0.252933  3 H  s                  3      0.192217  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.212732D-01
-              MO Center= -2.8D-01,  7.5D-01, -3.8D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.349959  1 C  px                 7      0.257458  1 C  px         
-    21      0.233528  4 H  s                 23     -0.229304  5 H  s          
-     5     -0.209478  1 C  pz                22      0.162935  4 H  s          
-    24     -0.159858  5 H  s                  9     -0.154406  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.256082D-01
-              MO Center=  9.8D-02,  8.5D-01,  3.6D-01, r^2= 4.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.333242  6 Cl py                18      0.313299  2 F  pz         
-    36      0.305520  6 Cl py                14      0.257973  2 F  pz         
-    17      0.228329  2 F  py                 8     -0.218980  1 C  py         
-    13      0.187667  2 F  py                28     -0.158155  6 Cl py         
-    16      0.150154  2 F  px         
-
- Vector   14  Occ=2.000000D+00  E=-4.215210D-01
-              MO Center= -1.7D-02,  2.8D+00,  6.0D-01, r^2= 5.6D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.536373  2 F  px                12      0.439994  2 F  px         
-    18     -0.320427  2 F  pz                14     -0.262765  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.149849D-01
-              MO Center=  1.2D-02,  2.3D+00,  5.4D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.380199  2 F  pz                17     -0.342241  2 F  py         
-    14      0.312964  2 F  pz                13     -0.284016  2 F  py         
-    16      0.281295  2 F  px                12      0.231946  2 F  px         
-    20      0.185648  3 H  s                  6     -0.178379  1 C  s          
-    36     -0.161873  6 Cl py                32     -0.154850  6 Cl py         
-
- Vector   16  Occ=2.000000D+00  E=-3.846689D-01
-              MO Center=  3.4D-01, -1.5D+00,  2.6D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.527219  6 Cl pz                33      0.517350  6 Cl pz         
-    29     -0.245684  6 Cl pz                35      0.208398  6 Cl px         
-    31      0.203943  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.842947D-01
-              MO Center=  3.4D-01, -1.5D+00,  2.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.525432  6 Cl px                31      0.516777  6 Cl px         
-    27     -0.245255  6 Cl px                37     -0.214526  6 Cl pz         
-    33     -0.211101  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.534668D-01
-              MO Center=  1.7D-01,  6.0D-01,  4.3D-01, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36     -0.432924  6 Cl py                17      0.413367  2 F  py         
-    32     -0.389644  6 Cl py                13      0.330617  2 F  py         
-    28      0.186685  6 Cl py                18      0.167544  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.245308D-01
-              MO Center= -1.5D-01,  8.7D-01, -9.9D-02, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.688719  1 C  py                 4      0.430685  1 C  py         
-    36      0.276120  6 Cl py                17      0.226578  2 F  py         
-    32      0.181702  6 Cl py                 7     -0.160766  1 C  px         
-    13      0.153956  2 F  py         
-
- Vector   20  Occ=0.000000D+00  E= 3.011573D-01
-              MO Center= -3.9D-01,  6.3D-01, -5.9D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.143813  1 C  s                 22     -1.330032  4 H  s          
-    24     -1.318755  5 H  s                 20     -0.452779  3 H  s          
-     9     -0.419406  1 C  pz                 8     -0.252035  1 C  py         
-     7     -0.201451  1 C  px                 1     -0.154581  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.499457D-01
-              MO Center= -4.3D-01,  6.3D-01, -6.4D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.547352  4 H  s                 24     -1.550119  5 H  s          
-     7     -1.235891  1 C  px                 9      0.728717  1 C  pz         
-     3     -0.262818  1 C  px                 8     -0.165825  1 C  py         
-     5      0.154722  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 4.016105D-01
-              MO Center=  2.7D-01,  1.1D+00,  6.8D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.404170  3 H  s                  9     -1.321642  1 C  pz         
-     6     -0.938526  1 C  s                  7     -0.723572  1 C  px         
-    24     -0.572342  5 H  s                 22     -0.534091  4 H  s          
-     8     -0.470346  1 C  py                 5     -0.201806  1 C  pz         
-    15     -0.175114  2 F  s          
-
- Vector   23  Occ=0.000000D+00  E= 7.385574D-01
-              MO Center=  4.1D-01, -1.8D+00,  3.1D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.743549  6 Cl s                 34     -1.612210  6 Cl s          
-    26     -0.414189  6 Cl s                 32     -0.322254  6 Cl py         
-    36      0.292563  6 Cl py                 6     -0.257671  1 C  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.317892D-01
-              MO Center=  1.4D-01, -8.8D-01,  8.2D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.946373  6 Cl pz                37     -0.840230  6 Cl pz         
-     9     -0.778058  1 C  pz                31      0.331146  6 Cl px         
-     5      0.326043  1 C  pz                19      0.326078  3 H  s          
-     7     -0.298334  1 C  px                32      0.293064  6 Cl py         
-    35     -0.293795  6 Cl px                29     -0.277064  6 Cl pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.381991D-01
-              MO Center=  2.5D-01, -9.0D-01,  1.8D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.973951  6 Cl px                35     -0.872480  6 Cl px         
-     7     -0.682260  1 C  px                33     -0.394196  6 Cl pz         
-    37      0.354152  6 Cl pz                 3      0.299750  1 C  px         
-    23     -0.295363  5 H  s                 27     -0.284543  6 Cl px         
-    21      0.259358  4 H  s                  9      0.253093  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 9.239489D-01
-              MO Center=  1.9D-01, -1.0D+00,  1.1D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36     -1.158468  6 Cl py                32      1.107836  6 Cl py         
-    34     -0.492746  6 Cl s                 30      0.451673  6 Cl s          
-    28     -0.313884  6 Cl py                 8     -0.302494  1 C  py         
-    21      0.298030  4 H  s                 23      0.286055  5 H  s          
-    35      0.261190  6 Cl px                31     -0.253331  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.400824D-01
-              MO Center=  5.2D-02,  2.7D-01,  7.2D-03, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.250141  1 C  px                35     -0.663633  6 Cl px         
-     3     -0.653511  1 C  px                31      0.611673  6 Cl px         
-    23      0.452141  5 H  s                  9     -0.374544  1 C  pz         
-    21     -0.349902  4 H  s                 37      0.209210  6 Cl pz         
-     8      0.201345  1 C  py                 5      0.199634  1 C  pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.443258D-01
-              MO Center= -1.5D-01,  7.4D-02, -1.3D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.309222  1 C  pz                37     -0.700261  6 Cl pz         
-     5     -0.670043  1 C  pz                33      0.653410  6 Cl pz         
-    19     -0.405791  3 H  s                  7      0.403544  1 C  px         
-    21      0.292234  4 H  s                 20     -0.242647  3 H  s          
-     3     -0.228446  1 C  px                35     -0.219690  6 Cl px         
-
-
- center of mass
- --------------
- x =   0.24626728 y =   0.31030626 z =   0.48823713
-
- moments of inertia (a.u.)
- ------------------
-         884.780161872323          82.708926145223          -4.031064255617
-          82.708926145223          43.183652648015         -47.733072862895
-          -4.031064255617         -47.733072862895         878.608113097868
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.36   1.99  0.44  1.43  1.12  1.38
-    2 F    9     9.70   1.98  0.43  2.45  1.57  3.26
-    3 H    1     0.66   0.49  0.17
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.71   0.48  0.23
-    6 Cl  17    17.85   2.00  1.96  5.91  1.06  2.94  0.98  3.01
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.782468      0.000000      7.621660
-     1   0 1 0     -0.325124      0.000000     11.739237
-     1   0 0 1     -1.488127      0.000000     15.433993
-
-     2   2 0 0    -19.765061      0.000000     14.049292
-     2   1 1 0      1.725359      0.000000    -37.866388
-     2   1 0 1     -0.240267      0.000000      6.086785
-     2   0 2 0    -46.325196      0.000000    419.058664
-     2   0 1 1     -3.185470      0.000000     26.463439
-     2   0 0 2    -20.534496      0.000000     22.759671
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.363529   1.582697  -0.345662    0.007706   0.011218   0.017183
-   2 F      -0.027575   5.277354   1.152504    0.010884   0.012706   0.022235
-   3 H       0.490592   2.147820   1.249892   -0.025483   0.000976  -0.044257
-   4 H       0.647857   1.395144  -2.073155   -0.001884  -0.014168   0.004646
-   5 H      -2.283691   0.994069  -0.376291    0.008600  -0.013216  -0.001462
-   6 Cl      0.658603  -2.928834   0.490293    0.000177   0.002484   0.001654
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.39   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     5
- neb: final energy  -595.63695866458909     
- neb: running bead                     6
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.36658150    1.35097068   -0.40335987     2.000
-     2    0.12116851    5.37352079    1.43225136     1.720
-     3    0.38504342    2.28513670    1.10804759     1.300
-     4    0.61660519    1.29965513   -2.15436464     1.300
-     5   -2.32221614    0.90379254   -0.46245595     1.300
-     6    0.68823703   -2.74482441    0.57746246     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   177 )     177
-    2 (     26,   444 )     444
-    3 (      7,    47 )      47
-    4 (     13,   155 )     155
-    5 (     14,   148 )     148
-    6 (     28,   475 )     475
- number of -cosmo- surface points =      109
- molecular surface =     90.502 angstrom**2
- molecular volume  =     55.871 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     110.1s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     110.1s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 110 long, buffer is 109
-rtdb_seq_get: "cosmo:qrawe" is 110 long, buffer is 109
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.896D+04 #integrals = 1.776D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6346508285  4.03D-02  1.50D-02    108.1
-                 2     -595.6347951453  1.52D-03  8.31D-04    108.1
-                 3     -595.6347971073  2.82D-04  1.84D-04    108.2
-                 4     -595.6347974410  5.46D-05  3.73D-05    108.3
-                 5     -595.6347978354  6.91D-06  3.75D-06    108.4
-                 6     -595.6347975194  2.74D-06  1.50D-06    108.5
-                 7     -595.6347976682  7.01D-07  3.19D-07    108.5
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6347976682
- (electrostatic) solvation energy =       595.6347976682 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.634797668224
-      One-electron energy =  -1001.801600723880
-      Two-electron energy =    318.907636969805
- Nuclear repulsion energy =     80.837322979459
-             COSMO energy =      6.421843106392
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0320
-    2  -25.8455
-    3  -11.2409
-    4  -10.4216
-    5   -7.8849
-    6   -7.8832
-    7   -7.8832
-    8   -1.2701
-    9   -1.0206
-   10   -0.9298
-   11   -0.6344
-   12   -0.6185
-   13   -0.4306
-   14   -0.4061
-   15   -0.4048
-   16   -0.3752
-   17   -0.3705
-   18   -0.3412
-   19    0.1200
-   20    0.3030
-   21    0.3495
-   22    0.4428
-   23    0.7344
-   24    0.8167
-   25    0.8243
-   26    0.9064
-   27    0.9426
-   28    0.9525
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.270093D+00
-              MO Center=  6.4D-02,  2.8D+00,  7.5D-01, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.820283  2 F  s                 10     -0.251929  2 F  s          
-    11      0.230168  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.020605D+00
-              MO Center=  1.9D-01, -7.9D-01,  1.4D-01, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.478546  6 Cl s                 34      0.429475  6 Cl s          
-    26     -0.388313  6 Cl s                  6      0.329675  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.297949D-01
-              MO Center= -4.0D-02,  1.1D-01, -7.6D-02, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.535481  1 C  s                 34     -0.344681  6 Cl s          
-    30     -0.307213  6 Cl s                 26      0.260947  6 Cl s          
-     2      0.199272  1 C  s                  1     -0.182068  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.344046D-01
-              MO Center= -1.1D-01,  9.1D-01, -2.3D-02, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.338672  1 C  pz                 9      0.263215  1 C  pz         
-    19      0.250416  3 H  s                  3      0.178421  1 C  px         
-     4      0.153021  1 C  py         
-
- Vector   12  Occ=2.000000D+00  E=-6.184940D-01
-              MO Center= -2.9D-01,  6.3D-01, -4.1D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.349100  1 C  px                 7      0.259272  1 C  px         
-    21      0.231329  4 H  s                 23     -0.229290  5 H  s          
-     5     -0.203900  1 C  pz                22      0.164201  4 H  s          
-    24     -0.160482  5 H  s                  9     -0.151375  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.305768D-01
-              MO Center=  2.3D-01, -6.2D-01,  2.6D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.466342  6 Cl py                36      0.434832  6 Cl py         
-    28     -0.221874  6 Cl py                 8     -0.177420  1 C  py         
-    17      0.160187  2 F  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.061205D-01
-              MO Center=  3.6D-01, -1.4D+00,  3.1D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.498174  6 Cl pz                37      0.487015  6 Cl pz         
-    31      0.257565  6 Cl px                35      0.251888  6 Cl px         
-    29     -0.234569  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.048210D-01
-              MO Center=  3.5D-01, -1.4D+00,  3.0D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.501938  6 Cl px                35      0.490654  6 Cl px         
-    33     -0.271181  6 Cl pz                37     -0.265046  6 Cl pz         
-    27     -0.236147  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.752203D-01
-              MO Center=  6.3D-02,  2.8D+00,  7.5D-01, r^2= 4.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.548925  2 F  px                12      0.439899  2 F  px         
-    18     -0.318260  2 F  pz                14     -0.255049  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.705353D-01
-              MO Center=  7.0D-02,  2.7D+00,  7.4D-01, r^2= 8.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.496891  2 F  pz                14      0.396679  2 F  pz         
-    16      0.316428  2 F  px                12      0.254075  2 F  px         
-    20      0.233267  3 H  s                 17     -0.196314  2 F  py         
-     6     -0.178994  1 C  s                 13     -0.166779  2 F  py         
-
- Vector   18  Occ=2.000000D+00  E=-3.412408D-01
-              MO Center=  1.0D-01,  2.1D+00,  6.5D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.534615  2 F  py                13      0.429677  2 F  py         
-    36     -0.250913  6 Cl py                 6      0.219295  1 C  s          
-    32     -0.214887  6 Cl py                18      0.198588  2 F  pz         
-     9      0.156964  1 C  pz                14      0.156671  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.199926D-01
-              MO Center= -9.8D-02,  4.2D-01, -1.1D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.743355  1 C  py                36      0.415765  6 Cl py         
-     4      0.406036  1 C  py                32      0.236098  6 Cl py         
-     6     -0.189844  1 C  s                  7     -0.180958  1 C  px         
-    34      0.167719  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.030387D-01
-              MO Center= -4.1D-01,  5.8D-01, -6.8D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.099461  1 C  s                 22     -1.382069  4 H  s          
-    24     -1.330173  5 H  s                  9     -0.546365  1 C  pz         
-    20     -0.313293  3 H  s                  7     -0.269385  1 C  px         
-     1     -0.150893  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.494891D-01
-              MO Center= -4.8D-01,  5.8D-01, -6.8D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.577488  5 H  s                 22      1.535072  4 H  s          
-     7     -1.261501  1 C  px                 9      0.724928  1 C  pz         
-     3     -0.256818  1 C  px                 8     -0.168353  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.428444D-01
-              MO Center=  2.4D-01,  1.2D+00,  6.4D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.459034  3 H  s                  9     -1.247103  1 C  pz         
-     6     -1.087257  1 C  s                  8     -0.680139  1 C  py         
-     7     -0.643987  1 C  px                24     -0.471802  5 H  s          
-    22     -0.442364  4 H  s                 15     -0.304077  2 F  s          
-    17      0.270482  2 F  py                 5     -0.192980  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.344116D-01
-              MO Center=  4.5D-01, -1.7D+00,  3.8D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.724478  6 Cl s                 34     -1.626144  6 Cl s          
-    26     -0.402873  6 Cl s                 32     -0.392655  6 Cl py         
-    36      0.324374  6 Cl py                 6     -0.219285  1 C  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.167482D-01
-              MO Center=  2.2D-01, -9.4D-01,  1.7D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.932192  6 Cl pz                37     -0.821027  6 Cl pz         
-     9     -0.578348  1 C  pz                32      0.384448  6 Cl py         
-    31      0.380729  6 Cl px                36     -0.361201  6 Cl py         
-    35     -0.332032  6 Cl px                19      0.310107  3 H  s          
-     5      0.279845  1 C  pz                 8     -0.274380  1 C  py         
-
- Vector   25  Occ=0.000000D+00  E= 8.242831D-01
-              MO Center=  2.7D-01, -9.7D-01,  2.2D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.979826  6 Cl px                35     -0.877334  6 Cl px         
-     7     -0.545194  1 C  px                33     -0.465183  6 Cl pz         
-    37      0.418898  6 Cl pz                27     -0.285510  6 Cl px         
-     3      0.260312  1 C  px                23     -0.258848  5 H  s          
-     9      0.255175  1 C  pz                21      0.246629  4 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 9.064462D-01
-              MO Center=  1.4D-01, -7.1D-01,  6.9D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.215755  6 Cl py                32     -1.000882  6 Cl py         
-    34      0.806485  6 Cl s                 30     -0.645215  6 Cl s          
-     8      0.635120  1 C  py                35     -0.346575  6 Cl px         
-     9     -0.295123  1 C  pz                31      0.294992  6 Cl px         
-    21     -0.290275  4 H  s                 37     -0.291554  6 Cl pz         
-
- Vector   27  Occ=0.000000D+00  E= 9.426241D-01
-              MO Center=  1.2D-02,  2.9D-01,  2.4D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.248366  1 C  px                 3     -0.635238  1 C  px         
-    35     -0.615291  6 Cl px                 9     -0.589909  1 C  pz         
-    31      0.515921  6 Cl px                23      0.450595  5 H  s          
-    21     -0.404712  4 H  s                 37      0.305282  6 Cl pz         
-     5      0.301034  1 C  pz                33     -0.257737  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.524532D-01
-              MO Center= -1.3D-01,  6.7D-02, -1.9D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.274472  1 C  pz                37     -0.665102  6 Cl pz         
-     5     -0.661673  1 C  pz                 7      0.563998  1 C  px         
-    33      0.562891  6 Cl pz                 8      0.433101  1 C  py         
-    19     -0.430937  3 H  s                  3     -0.314138  1 C  px         
-    35     -0.305745  6 Cl px                20     -0.261629  3 H  s          
-
-
- center of mass
- --------------
- x =   0.29915596 y =   0.38904215 z =   0.59490294
-
- moments of inertia (a.u.)
- ------------------
-         865.578261318922          68.082553974731          -6.864462213198
-          68.082553974731          52.547927311543         -67.591595680843
-          -6.864462213198         -67.591595680843         849.527179195402
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.44   1.99  0.43  1.45  1.17  1.41
-    2 F    9     9.80   1.98  0.42  2.47  1.58  3.35
-    3 H    1     0.65   0.46  0.19
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.71   0.48  0.23
-    6 Cl  17    17.68   2.00  1.96  5.91  1.07  2.94  0.95  2.85
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.840403      0.000000      9.270490
-     1   0 1 0     -1.649099      0.000000     14.294081
-     1   0 0 1     -1.868022      0.000000     18.778192
-
-     2   2 0 0    -19.593152      0.000000     14.911970
-     2   1 1 0      0.681372      0.000000    -29.643608
-     2   1 0 1     -0.438209      0.000000      9.377584
-     2   0 2 0    -47.955828      0.000000    406.630094
-     2   0 1 1     -5.398566      0.000000     38.365111
-     2   0 0 2    -21.241339      0.000000     31.190082
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.366581   1.350971  -0.403360   -0.007160   0.054558  -0.009773
-   2 F       0.121169   5.373521   1.432251    0.001549   0.003140   0.004419
-   3 H       0.385043   2.285137   1.108048   -0.014833  -0.025479  -0.032808
-   4 H       0.616605   1.299655  -2.154365   -0.001013  -0.007660   0.006180
-   5 H      -2.322216   0.903793  -0.462456    0.019231  -0.013446   0.029254
-   6 Cl      0.688237  -2.744824   0.577462    0.002226  -0.011113   0.002728
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     6
- neb: final energy  -595.63479766822388     
- neb: running bead                     7
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.38328712    1.18267741   -0.46729438     2.000
-     2    0.28887415    5.45541593    1.74268876     1.720
-     3    0.27138153    2.38634160    0.94373373     1.300
-     4    0.57616766    1.18726422   -2.24215535     1.300
-     5   -2.36093734    0.80044825   -0.56913240     1.300
-     6    0.73005764   -2.54389599    0.68974059     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   177 )     177
-    2 (     28,   464 )     464
-    3 (      5,    25 )      25
-    4 (     14,   158 )     158
-    5 (     14,   152 )     152
-    6 (     27,   461 )     461
- number of -cosmo- surface points =      110
- molecular surface =     90.011 angstrom**2
- molecular volume  =     55.532 angstrom**3
- G(cav/disp)       =      1.310 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     111.2s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     111.2s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.881D+04 #integrals = 1.769D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6423225676  3.87D-02  1.51D-02    109.2
-                 2     -595.6424575088  1.70D-03  1.35D-03    109.2
-                 3     -595.6424596180  3.66D-04  3.08D-04    109.3
-                 4     -595.6424598840  7.74D-05  6.51D-05    109.4
-                 5     -595.6424600448  1.70D-05  1.45D-05    109.5
-                 6     -595.6424600114  2.38D-06  1.13D-06    109.6
-                 7     -595.6424600139  1.08D-06  7.01D-07    109.6
-                 8     -595.6424600635  3.90D-07  2.83D-07    109.7
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6424600635
- (electrostatic) solvation energy =       595.6424600635 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.642460063488
-      One-electron energy =  -1003.193169527716
-      Two-electron energy =    319.546592239422
- Nuclear repulsion energy =     81.594559195447
-             COSMO energy =      6.409558029359
-
-        Time for solution =      0.7s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0549
-    2  -25.8213
-    3  -11.2270
-    4  -10.4454
-    5   -7.9089
-    6   -7.9065
-    7   -7.9065
-    8   -1.2489
-    9   -1.0469
-   10   -0.9217
-   11   -0.6179
-   12   -0.6089
-   13   -0.4504
-   14   -0.4217
-   15   -0.4199
-   16   -0.3562
-   17   -0.3543
-   18   -0.3329
-   19    0.1331
-   20    0.3055
-   21    0.3479
-   22    0.4807
-   23    0.7315
-   24    0.8104
-   25    0.8168
-   26    0.8845
-   27    0.9467
-   28    0.9595
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.248932D+00
-              MO Center=  1.5D-01,  2.9D+00,  9.2D-01, r^2= 3.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.822436  2 F  s                 10     -0.252342  2 F  s          
-    11      0.229651  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.046868D+00
-              MO Center=  2.2D-01, -8.2D-01,  1.9D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.498833  6 Cl s                 34      0.430530  6 Cl s          
-    26     -0.401408  6 Cl s                  6      0.313981  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.216500D-01
-              MO Center= -8.0D-02,  1.7D-01, -1.3D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.570164  1 C  s                 34     -0.328118  6 Cl s          
-    30     -0.287471  6 Cl s                 26      0.242038  6 Cl s          
-     2      0.194932  1 C  s                  1     -0.186636  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.178913D-01
-              MO Center= -1.4D-01,  8.2D-01, -4.4D-02, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.309337  1 C  pz                 9      0.256652  1 C  pz         
-    19      0.244613  3 H  s                  4      0.187368  1 C  py         
-     3      0.180940  1 C  px                 8      0.150809  1 C  py         
-
- Vector   12  Occ=2.000000D+00  E=-6.088525D-01
-              MO Center= -2.8D-01,  5.3D-01, -4.5D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.331547  1 C  px                 7      0.253379  1 C  px         
-    21      0.233243  4 H  s                 23     -0.217332  5 H  s          
-     5     -0.215267  1 C  pz                22      0.170777  4 H  s          
-     9     -0.166432  1 C  pz                24     -0.160499  5 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.504359D-01
-              MO Center=  2.5D-01, -7.9D-01,  2.5D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.473863  6 Cl py                36      0.418314  6 Cl py         
-    28     -0.224772  6 Cl py                 8     -0.184262  1 C  py         
-     4     -0.155930  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.216695D-01
-              MO Center=  3.7D-01, -1.2D+00,  3.7D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.487566  6 Cl pz                37      0.460848  6 Cl pz         
-    31      0.267965  6 Cl px                35      0.253472  6 Cl px         
-    29     -0.227896  6 Cl pz                32      0.156612  6 Cl py         
-
- Vector   15  Occ=2.000000D+00  E=-4.198542D-01
-              MO Center=  3.6D-01, -1.3D+00,  3.4D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.499246  6 Cl px                35      0.472335  6 Cl px         
-    33     -0.292342  6 Cl pz                37     -0.276397  6 Cl pz         
-    27     -0.233123  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.561565D-01
-              MO Center=  1.5D-01,  2.9D+00,  9.2D-01, r^2= 4.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.563905  2 F  px                12      0.448438  2 F  px         
-    18     -0.300678  2 F  pz                14     -0.239285  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.543202D-01
-              MO Center=  1.5D-01,  2.8D+00,  9.2D-01, r^2= 5.7D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.530080  2 F  pz                14      0.419036  2 F  pz         
-    16      0.305828  2 F  px                12      0.242769  2 F  px         
-    17     -0.180399  2 F  py                13     -0.150929  2 F  py         
-
- Vector   18  Occ=2.000000D+00  E=-3.328799D-01
-              MO Center=  1.5D-01,  2.5D+00,  8.2D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.552852  2 F  py                13      0.449874  2 F  py         
-     6      0.296047  1 C  s                 20     -0.264452  3 H  s          
-     9      0.194418  1 C  pz                18      0.189121  2 F  pz         
-    14      0.152935  2 F  pz                36     -0.150201  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 1.330765D-01
-              MO Center= -5.0D-02,  1.3D-01, -8.5D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.780253  1 C  py                36      0.536446  6 Cl py         
-     6     -0.402743  1 C  s                  4      0.364765  1 C  py         
-    34      0.275745  6 Cl s                 32      0.265472  6 Cl py         
-     7     -0.215491  1 C  px                 9     -0.202344  1 C  pz         
-    37     -0.162523  6 Cl pz                35     -0.156939  6 Cl px         
-
- Vector   20  Occ=0.000000D+00  E= 3.054546D-01
-              MO Center= -4.8D-01,  5.1D-01, -7.2D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.043802  1 C  s                 24     -1.384555  5 H  s          
-    22     -1.357281  4 H  s                  9     -0.619772  1 C  pz         
-     7     -0.357729  1 C  px                20     -0.218971  3 H  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.479372D-01
-              MO Center= -4.5D-01,  5.2D-01, -7.4D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.551279  4 H  s                 24     -1.525010  5 H  s          
-     7     -1.255623  1 C  px                 9      0.728727  1 C  pz         
-     3     -0.251320  1 C  px                 8     -0.162816  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.807474D-01
-              MO Center=  1.7D-01,  1.2D+00,  5.4D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.420985  3 H  s                  6     -1.140733  1 C  s          
-     9     -1.140183  1 C  pz                 8     -0.846499  1 C  py         
-     7     -0.550764  1 C  px                24     -0.385164  5 H  s          
-    22     -0.364337  4 H  s                 15     -0.348249  2 F  s          
-    17      0.327024  2 F  py                 5     -0.187416  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.315375D-01
-              MO Center=  4.9D-01, -1.7D+00,  4.7D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.705619  6 Cl s                 34     -1.647784  6 Cl s          
-    32     -0.434830  6 Cl py                26     -0.391673  6 Cl s          
-    36      0.325666  6 Cl py                 6     -0.198932  1 C  s          
-     8     -0.158697  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.104472D-01
-              MO Center=  2.8D-01, -9.7D-01,  2.7D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.918837  6 Cl pz                37     -0.810944  6 Cl pz         
-    32      0.490873  6 Cl py                36     -0.481072  6 Cl py         
-    31      0.400366  6 Cl px                 9     -0.395719  1 C  pz         
-    35     -0.346888  6 Cl px                 8     -0.287153  1 C  py         
-    19      0.284344  3 H  s                 29     -0.267432  6 Cl pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.168326D-01
-              MO Center=  3.1D-01, -1.0D+00,  2.8D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.997281  6 Cl px                35     -0.902326  6 Cl px         
-    33     -0.512958  6 Cl pz                37      0.466669  6 Cl pz         
-     7     -0.405854  1 C  px                27     -0.289306  6 Cl px         
-    23     -0.228791  5 H  s                 21      0.223273  4 H  s          
-     3      0.216395  1 C  px                 9      0.209628  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.845461D-01
-              MO Center=  1.4D-01, -6.3D-01,  9.1D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.239987  6 Cl py                34      1.051689  6 Cl s          
-    32     -0.896562  6 Cl py                 8      0.846904  1 C  py         
-    30     -0.761005  6 Cl s                 37     -0.486395  6 Cl pz         
-    35     -0.440590  6 Cl px                33      0.379348  6 Cl pz         
-     4     -0.338197  1 C  py                31      0.337150  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.467120D-01
-              MO Center= -2.9D-02,  3.3D-01, -5.7D-03, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.249513  1 C  px                 9     -0.673020  1 C  pz         
-     3     -0.639568  1 C  px                35     -0.582322  6 Cl px         
-    23      0.458138  5 H  s                 21     -0.441880  4 H  s          
-    31      0.437569  6 Cl px                 5      0.346220  1 C  pz         
-    37      0.321953  6 Cl pz                33     -0.244396  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.594977D-01
-              MO Center= -1.5D-01,  1.3D-01, -2.5D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.268811  1 C  pz                 5     -0.666964  1 C  pz         
-     7      0.626847  1 C  px                37     -0.586160  6 Cl pz         
-     8      0.545542  1 C  py                33      0.441125  6 Cl pz         
-    19     -0.431237  3 H  s                  3     -0.342682  1 C  px         
-    35     -0.281660  6 Cl px                21      0.275651  4 H  s          
-
-
- center of mass
- --------------
- x =   0.36081295 y =   0.48249191 z =   0.72093797
-
- moments of inertia (a.u.)
- ------------------
-         847.635644561253          53.016412992682         -11.686228218418
-          53.016412992682          66.417534718763         -87.759808038052
-         -11.686228218418         -87.759808038052         819.279994936824
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.56   1.99  0.40  1.48  1.21  1.48
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.37
-    3 H    1     0.65   0.45  0.20
-    4 H    1     0.72   0.48  0.25
-    5 H    1     0.72   0.48  0.25
-    6 Cl  17    17.52   2.00  1.96  5.91  1.09  2.95  0.93  2.69
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.891365      0.000000     11.197736
-     1   0 1 0     -2.572805      0.000000     17.322630
-     1   0 0 1     -2.169742      0.000000     22.738469
-
-     2   2 0 0    -19.614993      0.000000     16.672862
-     2   1 1 0     -0.402423      0.000000    -20.666850
-     2   1 0 1     -0.750160      0.000000     14.473704
-     2   0 2 0    -48.195250      0.000000    394.005277
-     2   0 1 1     -7.353840      0.000000     51.553675
-     2   0 0 2    -22.185503      0.000000     42.972282
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.383287   1.182677  -0.467294    0.001742   0.050261   0.014210
-   2 F       0.288874   5.455416   1.742689   -0.001327   0.004605  -0.000577
-   3 H       0.271382   2.386342   0.943734   -0.008143  -0.031854  -0.023331
-   4 H       0.576168   1.187264  -2.242155    0.000147  -0.003886   0.004196
-   5 H      -2.360937   0.800448  -0.569132    0.004512  -0.004304   0.002301
-   6 Cl      0.730058  -2.543896   0.689741    0.003070  -0.014821   0.003201
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.39   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     7
- neb: final energy  -595.64246006348753     
- neb: running bead                     8
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.41607922    1.07684768   -0.55205319     2.000
-     2    0.45735740    5.53452114    2.05632862     1.720
-     3    0.16022578    2.45228677    0.77774836     1.300
-     4    0.53423380    1.07200201   -2.33360988     1.300
-     5   -2.39336185    0.68517158   -0.67206812     1.300
-     6    0.77988062   -2.35257775    0.82123517     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   183 )     183
-    2 (     28,   481 )     481
-    3 (      3,     5 )       5
-    4 (     14,   161 )     161
-    5 (     14,   153 )     153
-    6 (     25,   451 )     451
- number of -cosmo- surface points =      106
- molecular surface =     90.113 angstrom**2
- molecular volume  =     55.618 angstrom**3
- G(cav/disp)       =      1.311 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     112.4s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     112.4s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 110 long, buffer is 106
-rtdb_seq_get: "cosmo:qrawe" is 110 long, buffer is 106
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.846D+04 #integrals = 1.755D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6491010747  2.93D-02  1.20D-02    110.3
-                 2     -595.6491758790  1.16D-03  9.62D-04    110.4
-                 3     -595.6491773054  2.43D-04  2.11D-04    110.5
-                 4     -595.6491775401  5.27D-05  4.61D-05    110.6
-                 5     -595.6491775924  6.41D-06  4.97D-06    110.6
-                 6     -595.6491777136  1.29D-06  8.47D-07    110.7
-                 7     -595.6491777264  1.71D-07  1.07D-07    110.8
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6491777264
- (electrostatic) solvation energy =       595.6491777264 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.649177726407
-      One-electron energy =  -1003.793451920768
-      Two-electron energy =    319.775785258878
- Nuclear repulsion energy =     81.934644269846
-             COSMO energy =      6.433844665637
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0671
-    2  -25.8148
-    3  -11.2223
-    4  -10.4585
-    5   -7.9221
-    6   -7.9193
-    7   -7.9193
-    8   -1.2412
-    9   -1.0658
-   10   -0.9175
-   11   -0.6109
-   12   -0.6064
-   13   -0.4668
-   14   -0.4294
-   15   -0.4275
-   16   -0.3505
-   17   -0.3499
-   18   -0.3316
-   19    0.1463
-   20    0.3074
-   21    0.3467
-   22    0.4820
-   23    0.7304
-   24    0.8091
-   25    0.8133
-   26    0.8725
-   27    0.9469
-   28    0.9622
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.241239D+00
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 3.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.824776  2 F  s                 10     -0.252799  2 F  s          
-    11      0.229838  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.065818D+00
-              MO Center=  2.4D-01, -7.6D-01,  2.3D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.502634  6 Cl s                 34      0.419853  6 Cl s          
-    26     -0.402191  6 Cl s                  6      0.317837  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.174725D-01
-              MO Center= -9.3D-02,  1.6D-01, -1.5D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.580477  1 C  s                 34     -0.331478  6 Cl s          
-    30     -0.289153  6 Cl s                 26      0.241303  6 Cl s          
-     2      0.188880  1 C  s                  1     -0.186099  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.108803D-01
-              MO Center= -1.5D-01,  7.4D-01, -9.0D-02, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.293751  1 C  pz                 9      0.250246  1 C  pz         
-    19      0.241715  3 H  s                  4      0.211331  1 C  py         
-     8      0.179922  1 C  py                 3      0.165174  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.064321D-01
-              MO Center= -2.8D-01,  4.5D-01, -4.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.328191  1 C  px                 7      0.257669  1 C  px         
-    21      0.228341  4 H  s                 23     -0.213648  5 H  s          
-     5     -0.209225  1 C  pz                22      0.167039  4 H  s          
-     9     -0.166085  1 C  pz                24     -0.157984  5 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.667705D-01
-              MO Center=  2.5D-01, -7.5D-01,  2.6D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.455201  6 Cl py                36      0.379103  6 Cl py         
-    28     -0.215241  6 Cl py                 8     -0.193417  1 C  py         
-     4     -0.174360  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.293705D-01
-              MO Center=  3.9D-01, -1.1D+00,  4.3D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.472046  6 Cl pz                37      0.438044  6 Cl pz         
-    31      0.252163  6 Cl px                35      0.234277  6 Cl px         
-    32      0.225277  6 Cl py                29     -0.219639  6 Cl pz         
-    36      0.209438  6 Cl py         
-
- Vector   15  Occ=2.000000D+00  E=-4.275080D-01
-              MO Center=  3.8D-01, -1.2D+00,  3.9D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.501159  6 Cl px                35      0.466107  6 Cl px         
-    33     -0.293937  6 Cl pz                37     -0.273015  6 Cl pz         
-    27     -0.233004  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.505244D-01
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.636213  2 F  px                12      0.504939  2 F  px         
-
- Vector   17  Occ=2.000000D+00  E=-3.499469D-01
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.6D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.586510  2 F  pz                14      0.464483  2 F  pz         
-    17     -0.251135  2 F  py                13     -0.202309  2 F  py         
-
- Vector   18  Occ=2.000000D+00  E=-3.315815D-01
-              MO Center=  2.2D-01,  2.6D+00,  9.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.537921  2 F  py                13      0.439367  2 F  py         
-    20     -0.318072  3 H  s                  6      0.312908  1 C  s          
-    18      0.228889  2 F  pz                 9      0.187656  1 C  pz         
-    14      0.187432  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.462628D-01
-              MO Center= -2.1D-02, -3.8D-03, -6.5D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.782418  1 C  py                36      0.605014  6 Cl py         
-     6     -0.571007  1 C  s                 34      0.365599  6 Cl s          
-     4      0.329812  1 C  py                 9     -0.279564  1 C  pz         
-    32      0.270665  6 Cl py                 7     -0.259979  1 C  px         
-    37     -0.238074  6 Cl pz                35     -0.207242  6 Cl px         
-
- Vector   20  Occ=0.000000D+00  E= 3.074128D-01
-              MO Center= -5.0D-01,  4.5D-01, -7.7D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.020242  1 C  s                 24     -1.396352  5 H  s          
-    22     -1.354011  4 H  s                  9     -0.653605  1 C  pz         
-     7     -0.385156  1 C  px                20     -0.191301  3 H  s          
-    30      0.164216  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.467031D-01
-              MO Center= -4.6D-01,  4.6D-01, -7.9D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.553217  4 H  s                 24     -1.512373  5 H  s          
-     7     -1.257678  1 C  px                 9      0.730224  1 C  pz         
-     3     -0.247404  1 C  px                 8     -0.165587  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.819914D-01
-              MO Center=  9.6D-02,  1.2D+00,  4.2D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.280224  3 H  s                  6     -1.065280  1 C  s          
-     9     -1.033689  1 C  pz                 8     -0.905533  1 C  py         
-     7     -0.471555  1 C  px                24     -0.351298  5 H  s          
-    22     -0.342688  4 H  s                 15     -0.308055  2 F  s          
-    17      0.304471  2 F  py                 5     -0.183583  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.303624D-01
-              MO Center=  5.2D-01, -1.5D+00,  5.6D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.694899  6 Cl s                 34     -1.669980  6 Cl s          
-    32     -0.443697  6 Cl py                26     -0.384599  6 Cl s          
-    36      0.307386  6 Cl py                 8     -0.196056  1 C  py         
-    33      0.184914  6 Cl pz                 6     -0.179710  1 C  s          
-    31      0.160242  6 Cl px         
-
- Vector   24  Occ=0.000000D+00  E= 8.090629D-01
-              MO Center=  3.3D-01, -9.6D-01,  3.5D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.902680  6 Cl pz                37     -0.801715  6 Cl pz         
-    32      0.584295  6 Cl py                36     -0.574718  6 Cl py         
-    31      0.383112  6 Cl px                35     -0.332718  6 Cl px         
-     9     -0.291595  1 C  pz                 8     -0.273793  1 C  py         
-    19      0.261646  3 H  s                 29     -0.261725  6 Cl pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.132759D-01
-              MO Center=  3.4D-01, -9.9D-01,  3.5D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.010715  6 Cl px                35     -0.922225  6 Cl px         
-    33     -0.526123  6 Cl pz                37      0.483107  6 Cl pz         
-     7     -0.331969  1 C  px                27     -0.292289  6 Cl px         
-    23     -0.212128  5 H  s                 21      0.208671  4 H  s          
-     3      0.191220  1 C  px                 9      0.177729  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.725308D-01
-              MO Center=  1.7D-01, -6.3D-01,  1.5D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.241867  6 Cl py                34      1.200130  6 Cl s          
-     8      0.916815  1 C  py                32     -0.837114  6 Cl py         
-    30     -0.819647  6 Cl s                 37     -0.624480  6 Cl pz         
-    35     -0.518390  6 Cl px                33      0.453951  6 Cl pz         
-    31      0.371375  6 Cl px                 4     -0.340421  1 C  py         
-
- Vector   27  Occ=0.000000D+00  E= 9.469246D-01
-              MO Center= -5.4D-02,  3.5D-01, -5.1D-02, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.272535  1 C  px                 9     -0.677355  1 C  pz         
-     3     -0.654769  1 C  px                35     -0.572743  6 Cl px         
-    23      0.470271  5 H  s                 21     -0.450447  4 H  s          
-    31      0.396050  6 Cl px                 5      0.345704  1 C  pz         
-    37      0.313193  6 Cl pz                33     -0.218855  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.621661D-01
-              MO Center= -1.8D-01,  1.5D-01, -2.9D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.269157  1 C  pz                 5     -0.666055  1 C  pz         
-     8      0.657109  1 C  py                 7      0.594321  1 C  px         
-    37     -0.532830  6 Cl pz                19     -0.444221  3 H  s          
-    33      0.363512  6 Cl pz                36     -0.339623  6 Cl py         
-     3     -0.322817  1 C  px                21      0.293713  4 H  s          
-
-
- center of mass
- --------------
- x =   0.42404889 y =   0.58043570 z =   0.85394960
-
- moments of inertia (a.u.)
- ------------------
-         837.660527488958          39.105681017745         -18.527832058328
-          39.105681017745          84.819459254808        -106.263405132315
-         -18.527832058328        -106.263405132315         794.842636380882
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.64   1.99  0.38  1.50  1.23  1.54
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.38
-    3 H    1     0.67   0.44  0.23
-    4 H    1     0.72   0.48  0.25
-    5 H    1     0.72   0.48  0.25
-    6 Cl  17    17.41   2.00  1.96  5.91  1.10  2.96  0.91  2.58
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.002532      0.000000     13.178809
-     1   0 1 0     -3.152752      0.000000     20.487415
-     1   0 0 1     -2.496105      0.000000     26.927707
-
-     2   2 0 0    -19.686696      0.000000     19.300207
-     2   1 1 0     -1.392951      0.000000    -11.771687
-     2   1 0 1     -1.155903      0.000000     21.216817
-     2   0 2 0    -48.504379      0.000000    384.356858
-     2   0 1 1     -9.154596      0.000000     64.961098
-     2   0 0 2    -23.259151      0.000000     57.852529
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.416079   1.076848  -0.552053   -0.001101   0.035597   0.004117
-   2 F       0.457357   5.534521   2.056329   -0.000574   0.008681   0.000890
-   3 H       0.160226   2.452287   0.777748   -0.003678  -0.025947  -0.013750
-   4 H       0.534234   1.072002  -2.333610   -0.000103  -0.002766   0.004007
-   5 H      -2.393362   0.685172  -0.672068    0.003984  -0.003393   0.001989
-   6 Cl      0.779881  -2.352578   0.821235    0.001472  -0.012172   0.002747
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     8
- neb: final energy  -595.64917772640672     
- neb: running bead                     9
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.45165118    0.98016488   -0.63110909     2.000
-     2    0.62102867    5.62006293    2.36259595     1.720
-     3    0.05896174    2.49754855    0.61529740     1.300
-     4    0.49065292    0.95852942   -2.42691489     1.300
-     5   -2.43423096    0.57804058   -0.77284627     1.300
-     6    0.83749533   -2.16609492    0.95055786     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     23,   194 )     194
-    2 (     29,   500 )     500
-    3 (      0,     0 )       0
-    4 (     14,   164 )     164
-    5 (     14,   156 )     156
-    6 (     26,   445 )     445
- number of -cosmo- surface points =      106
- molecular surface =     91.619 angstrom**2
- molecular volume  =     56.503 angstrom**3
- G(cav/disp)       =      1.318 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     113.5s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     113.5s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.806D+04 #integrals = 1.727D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6507109810  1.39D-02  5.66D-03    111.4
-                 2     -595.6507287434  5.37D-04  4.40D-04    111.5
-                 3     -595.6507295869  1.07D-04  9.23D-05    111.5
-                 4     -595.6507297037  2.24D-05  1.95D-05    111.6
-                 5     -595.6507296789  1.52D-06  1.09D-06    111.7
-                 6     -595.6507297726  6.56D-07  2.83D-07    111.8
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6507297726
- (electrostatic) solvation energy =       595.6507297726 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.650729772605
-      One-electron energy =  -1003.851748520768
-      Two-electron energy =    319.765841024502
- Nuclear repulsion energy =     82.020696068503
-             COSMO energy =      6.414481655158
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0751
-    2  -25.8068
-    3  -11.2225
-    4  -10.4676
-    5   -7.9314
-    6   -7.9282
-    7   -7.9281
-    8   -1.2324
-    9   -1.0816
-   10   -0.9139
-   11   -0.6061
-   12   -0.6048
-   13   -0.4820
-   14   -0.4336
-   15   -0.4324
-   16   -0.3432
-   17   -0.3430
-   18   -0.3272
-   19    0.1594
-   20    0.3077
-   21    0.3435
-   22    0.4575
-   23    0.7297
-   24    0.8088
-   25    0.8102
-   26    0.8653
-   27    0.9496
-   28    0.9656
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.232386D+00
-              MO Center=  3.3D-01,  3.0D+00,  1.2D+00, r^2= 3.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.828530  2 F  s                 10     -0.253288  2 F  s          
-    11      0.229665  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.081593D+00
-              MO Center=  2.5D-01, -6.9D-01,  2.6D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.504479  6 Cl s                 34      0.408559  6 Cl s          
-    26     -0.401725  6 Cl s                  6      0.321220  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.139447D-01
-              MO Center= -1.0D-01,  1.4D-01, -1.7D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.584952  1 C  s                 34     -0.337020  6 Cl s          
-    30     -0.291881  6 Cl s                 26      0.242028  6 Cl s          
-     1     -0.184908  1 C  s                  2      0.184156  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.061209D-01
-              MO Center= -2.1D-01,  6.4D-01, -1.2D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.250600  1 C  pz                19      0.234310  3 H  s          
-     4      0.230171  1 C  py                 9      0.218916  1 C  pz         
-     8      0.202155  1 C  py                 3      0.193711  1 C  px         
-     7      0.163095  1 C  px                23     -0.158348  5 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.048356D-01
-              MO Center= -2.4D-01,  3.9D-01, -5.1D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.302314  1 C  px                 7      0.243014  1 C  px         
-     5     -0.238677  1 C  pz                21      0.235181  4 H  s          
-     9     -0.196366  1 C  pz                23     -0.190565  5 H  s          
-    22      0.171094  4 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.820272D-01
-              MO Center=  2.5D-01, -6.7D-01,  2.7D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.423573  6 Cl py                36      0.331862  6 Cl py         
-     8     -0.200932  1 C  py                28     -0.199694  6 Cl py         
-    33     -0.192543  6 Cl pz                 4     -0.187499  1 C  py         
-    31     -0.160941  6 Cl px         
-
- Vector   14  Occ=2.000000D+00  E=-4.336263D-01
-              MO Center=  4.0D-01, -9.8D-01,  4.8D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.424961  6 Cl pz                37      0.389986  6 Cl pz         
-    32      0.296582  6 Cl py                36      0.271866  6 Cl py         
-    31      0.263935  6 Cl px                35      0.242732  6 Cl px         
-    29     -0.197023  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.324101D-01
-              MO Center=  3.9D-01, -1.0D+00,  4.3D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.483201  6 Cl px                35      0.444308  6 Cl px         
-    33     -0.325186  6 Cl pz                37     -0.298600  6 Cl pz         
-    27     -0.223936  6 Cl px                29      0.150686  6 Cl pz         
-
- Vector   16  Occ=2.000000D+00  E=-3.432166D-01
-              MO Center=  3.3D-01,  3.0D+00,  1.2D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.634332  2 F  px                12      0.502924  2 F  px         
-
- Vector   17  Occ=2.000000D+00  E=-3.430206D-01
-              MO Center=  3.3D-01,  3.0D+00,  1.2D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.555433  2 F  pz                14      0.440131  2 F  pz         
-    17     -0.320298  2 F  py                13     -0.254709  2 F  py         
-
- Vector   18  Occ=2.000000D+00  E=-3.271934D-01
-              MO Center=  3.0D-01,  2.8D+00,  1.1D+00, r^2= 1.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.514764  2 F  py                13      0.417559  2 F  py         
-    20     -0.332666  3 H  s                  6      0.300423  1 C  s          
-    18      0.287598  2 F  pz                14      0.233741  2 F  pz         
-     8      0.168850  1 C  py                 9      0.163457  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.594338D-01
-              MO Center=  5.1D-03, -8.7D-02, -3.7D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8     -0.767868  1 C  py                 6      0.738122  1 C  s          
-    36     -0.644310  6 Cl py                34     -0.447898  6 Cl s          
-     9      0.350390  1 C  pz                37      0.321649  6 Cl pz         
-     4     -0.300393  1 C  py                 7      0.296540  1 C  px         
-    32     -0.264040  6 Cl py                35      0.262085  6 Cl px         
-
- Vector   20  Occ=0.000000D+00  E= 3.076826D-01
-              MO Center= -5.2D-01,  4.0D-01, -8.1D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.988269  1 C  s                 24     -1.385722  5 H  s          
-    22     -1.347502  4 H  s                  9     -0.677741  1 C  pz         
-     7     -0.397912  1 C  px                20     -0.200913  3 H  s          
-    30      0.174698  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.435045D-01
-              MO Center= -4.8D-01,  4.0D-01, -8.3D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.534519  4 H  s                 24     -1.498973  5 H  s          
-     7     -1.253218  1 C  px                 9      0.722241  1 C  pz         
-     3     -0.246646  1 C  px                 8     -0.162299  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.575258D-01
-              MO Center=  3.2D-02,  1.3D+00,  3.2D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.118698  3 H  s                  6     -0.956750  1 C  s          
-     8     -0.928231  1 C  py                 9     -0.932853  1 C  pz         
-     7     -0.410808  1 C  px                24     -0.346239  5 H  s          
-    22     -0.340104  4 H  s                 17      0.247486  2 F  py         
-    15     -0.234844  2 F  s                  4     -0.179423  1 C  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.296596D-01
-              MO Center=  5.7D-01, -1.4D+00,  6.5D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.692835  6 Cl s                 34     -1.700693  6 Cl s          
-    32     -0.434633  6 Cl py                26     -0.380100  6 Cl s          
-    36      0.275403  6 Cl py                33      0.221880  6 Cl pz         
-     8     -0.217826  1 C  py                31      0.182559  6 Cl px         
-
- Vector   24  Occ=0.000000D+00  E= 8.087846D-01
-              MO Center=  3.8D-01, -9.5D-01,  4.3D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.819539  6 Cl pz                37     -0.738343  6 Cl pz         
-    32      0.673725  6 Cl py                36     -0.651718  6 Cl py         
-    31      0.476759  6 Cl px                35     -0.426242  6 Cl px         
-    29     -0.236718  6 Cl pz                19      0.232968  3 H  s          
-     8     -0.227923  1 C  py                 9     -0.198320  1 C  pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.101844D-01
-              MO Center=  3.6D-01, -9.5D-01,  4.1D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.972242  6 Cl px                35     -0.896094  6 Cl px         
-    33     -0.630238  6 Cl pz                37      0.580123  6 Cl pz         
-    27     -0.280465  6 Cl px                 7     -0.263055  1 C  px         
-    21      0.207219  4 H  s                 23     -0.190947  5 H  s          
-    29      0.181828  6 Cl pz                 9      0.170483  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.652999D-01
-              MO Center=  2.3D-01, -6.6D-01,  2.4D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.314968  6 Cl s                 36      1.253025  6 Cl py         
-     8      0.900026  1 C  py                30     -0.864710  6 Cl s          
-    32     -0.816278  6 Cl py                37     -0.734169  6 Cl pz         
-    35     -0.576289  6 Cl px                33      0.503123  6 Cl pz         
-    31      0.390820  6 Cl px                 9     -0.385700  1 C  pz         
-
- Vector   27  Occ=0.000000D+00  E= 9.496474D-01
-              MO Center= -8.3D-02,  3.5D-01, -8.9D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.270029  1 C  px                 9     -0.716177  1 C  pz         
-     3     -0.656709  1 C  px                35     -0.564759  6 Cl px         
-    23      0.468568  5 H  s                 21     -0.465526  4 H  s          
-     5      0.368751  1 C  pz                31      0.362991  6 Cl px         
-    37      0.319140  6 Cl pz                33     -0.206445  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.655680D-01
-              MO Center= -1.9D-01,  1.6D-01, -3.3D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.222621  1 C  pz                 8      0.785084  1 C  py         
-     5     -0.638655  1 C  pz                 7      0.592544  1 C  px         
-    37     -0.477959  6 Cl pz                19     -0.469492  3 H  s          
-    36     -0.383284  6 Cl py                 4     -0.363552  1 C  py         
-     3     -0.314958  1 C  px                33      0.297124  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.48942263 y =   0.67913504 z =   0.98487821
-
- moments of inertia (a.u.)
- ------------------
-         833.818942155526          26.167620266242         -26.611430975318
-          26.167620266242         106.416512899841        -125.444225574922
-         -26.611430975318        -125.444225574922         775.391460911728
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.69   1.99  0.37  1.51  1.23  1.58
-    2 F    9     9.85   1.98  0.42  2.47  1.58  3.39
-    3 H    1     0.69   0.44  0.25
-    4 H    1     0.72   0.47  0.25
-    5 H    1     0.72   0.47  0.25
-    6 Cl  17    17.33   2.00  1.96  5.91  1.10  2.97  0.90  2.49
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.134234      0.000000     15.232155
-     1   0 1 0     -3.616637      0.000000     23.672060
-     1   0 0 1     -2.824545      0.000000     31.051729
-
-     2   2 0 0    -19.803681      0.000000     22.788493
-     2   1 1 0     -2.358026      0.000000     -2.873297
-     2   1 0 1     -1.628724      0.000000     29.175690
-     2   0 2 0    -49.205792      0.000000    377.284406
-     2   0 1 1    -11.008869      0.000000     79.550649
-     2   0 0 2    -24.471705      0.000000     74.852851
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.451651   0.980165  -0.631109   -0.003996   0.010684  -0.009567
-   2 F       0.621029   5.620063   2.362596    0.001626   0.010904   0.004744
-   3 H       0.058962   2.497549   0.615297   -0.001959  -0.015100  -0.007351
-   4 H       0.490653   0.958529  -2.426915    0.000459  -0.001805   0.000696
-   5 H      -2.434231   0.578041  -0.772846    0.000755  -0.002383   0.000552
-   6 Cl      0.837495  -2.166095   0.950558    0.003115  -0.002300   0.010926
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.37   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     9
- neb: final energy  -595.65072977260490     
- neb: sum0a,sum0b,sum0,sum0_old=   3.7664117192074173E-002   2.4984858511895667E-002   2.4984858511895667E-002   3.7664117192074173E-002                    1 T  0.10000000000000002     
- neb: imax,Gmax=                   92   4.7996904573412227E-002
-
- neb: Path Energy #                    9
- neb: ----------------------------
- neb:                     1  -595.76264714259776     
- neb:                     2  -595.75429340074936     
- neb:                     3  -595.71911330705234     
- neb:                     4  -595.66851689498833     
- neb:                     5  -595.63695866458909     
- neb:                     6  -595.63479766822388     
- neb:                     7  -595.64246006348753     
- neb:                     8  -595.64917772640672     
- neb:                     9  -595.65072977260490     
- neb:                    10  -595.64682363509269     
-
-
- XYZ FILE for bead_list:bead_list                                         
- ------------------------------------------
-                    6
- energy=  -595.76264714259776     
-C          -0.129967    1.217025    0.011417
-F          -0.349175    2.621331   -0.010145
-H           0.429645    0.964579    0.895286
-H           0.422060    0.933614   -0.867230
-H          -1.081276    0.715716    0.024032
-Cl          0.244232   -1.971061   -0.001723
-                    6
- energy=  -595.75429340074936     
-C          -0.153324    1.172284   -0.037708
-F          -0.258627    2.628570    0.149027
-H           0.390590    0.965215    0.832233
-H           0.391982    0.889061   -0.930699
-H          -1.114720    0.672965   -0.044544
-Cl          0.279618   -1.846891    0.083328
-                    6
- energy=  -595.71911330705234     
-C          -0.171347    1.096183   -0.093032
-F          -0.168001    2.663273    0.313899
-H           0.348572    0.996861    0.773450
-H           0.366782    0.833187   -0.995632
-H          -1.151347    0.620788   -0.106986
-Cl          0.310859   -1.729088    0.159938
-                    6
- energy=  -595.66851689498833     
-C          -0.188114    0.974614   -0.144398
-F          -0.088825    2.726865    0.466326
-H           0.306954    1.059675    0.721110
-H           0.355762    0.784664   -1.050650
-H          -1.182989    0.571245   -0.156365
-Cl          0.332731   -1.635859    0.215614
-                    6
- energy=  -595.63695866458909     
-C          -0.192371    0.837527   -0.182917
-F          -0.014592    2.792655    0.609879
-H           0.259610    1.136577    0.661414
-H           0.342831    0.738278   -1.097066
-H          -1.208477    0.526038   -0.199125
-Cl          0.348518   -1.549871    0.259452
-                    6
- energy=  -595.63479766822388     
-C          -0.193986    0.714903   -0.213449
-F           0.064120    2.843544    0.757914
-H           0.203756    1.209242    0.586353
-H           0.326293    0.687748   -1.140040
-H          -1.228863    0.478266   -0.244721
-Cl          0.364199   -1.452498    0.305580
-                    6
- energy=  -595.64246006348753     
-C          -0.202827    0.625846   -0.247281
-F           0.152866    2.886881    0.922191
-H           0.143609    1.262797    0.499402
-H           0.304895    0.628273   -1.186497
-H          -1.249354    0.423579   -0.301172
-Cl          0.386330   -1.346171    0.364995
-                    6
- energy=  -595.64917772640672     
-C          -0.220180    0.569843   -0.292134
-F           0.242023    2.928741    1.088162
-H           0.084788    1.297694    0.411567
-H           0.282704    0.567279   -1.234893
-H          -1.266512    0.362577   -0.355643
-Cl          0.412695   -1.244930    0.434579
-                    6
- energy=  -595.65072977260490     
-C          -0.239003    0.518681   -0.333968
-F           0.328634    2.974008    1.250231
-H           0.031201    1.321645    0.325601
-H           0.259642    0.507232   -1.284268
-H          -1.288139    0.305886   -0.408972
-Cl          0.443183   -1.146248    0.503013
-                    6
- energy=  -595.64682363509269     
-C          -0.260082    0.465317   -0.381633
-F           0.414123    3.040166    1.412717
-H          -0.019845    1.332382    0.243257
-H           0.240698    0.451436   -1.331036
-H          -1.309431    0.250979   -0.459095
-Cl          0.470054   -1.059075    0.567428
-
-      
-     NEB Method
-     algorithm      =         3 (QN Fixed Point - Damped Verlet)
-     maxiter        =        10
-     nbeads         =        10
-     nhist          =        10
-     natoms         =         6
-     stepsize       = 0.100E+00
-     trust          = 0.100E+00
-     kbeads         = 0.100E+00
-     Gmax tolerance = 0.450E-03
-     Grms tolerance = 0.300E-03
-     Xmax tolerance = 0.180E-03
-     Xrms tolerance = 0.120E-03
-      
-
-     Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
-     ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb    9    -595.673691    -595.636959    -595.762647    -595.634798  0.04800  0.01178  0.00516  0.00004    114.5
-                                                                ok  
-
- it,converged=                    9 F
- neb: iteration #                   10
- neb: using fixed point
- neb: |<s|s>|,<g|s>=  0.15774556711251111       0.22270503022088445     
- neb: taking fixed point step, running internal beads
- neb: running bead                     2
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.29144402    2.23177583   -0.07032436     2.000
-     2   -0.48825917    4.94715122    0.27799349     1.720
-     3    0.74324785    1.79266575    1.57443210     1.300
-     4    0.73254753    1.69051920   -1.76384873     1.300
-     5   -2.10961547    1.28271163   -0.09314738     1.300
-     6    0.53577981   -3.47657219    0.17247582     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   172 )     172
-    2 (     23,   359 )     359
-    3 (     10,   133 )     133
-    4 (     10,   141 )     141
-    5 (     14,   137 )     137
-    6 (     28,   508 )     508
- number of -cosmo- surface points =      105
- molecular surface =     89.919 angstrom**2
- molecular volume  =     55.516 angstrom**3
- G(cav/disp)       =      1.310 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     114.5s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     114.5s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 105
-rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 105
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.811D+04 #integrals = 1.679D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7558224765  5.59D-02  1.58D-02    112.4
-                 2     -595.7560290825  9.07D-04  4.76D-04    112.5
-                 3     -595.7560302900  6.26D-05  3.17D-05    112.6
-                 4     -595.7560301757  8.59D-06  3.61D-06    112.6
-                 5     -595.7560300889  1.82D-06  5.05D-07    112.7
-                 6     -595.7560300498  1.15D-06  5.82D-07    112.8
-                 7     -595.7560301328  3.98D-07  1.06D-07    112.9
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7560301328
- (electrostatic) solvation energy =       595.7560301328 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.756030132773
-      One-electron energy =  -1002.282353283797
-      Two-electron energy =    318.601055525086
- Nuclear repulsion energy =     81.395282468188
-             COSMO energy =      6.529985157749
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9725
-    2  -26.1028
-    3  -11.2217
-    4  -10.3615
-    5   -7.8243
-    6   -7.8243
-    7   -7.8243
-    8   -1.5240
-    9   -0.9479
-   10   -0.9256
-   11   -0.6581
-   12   -0.6460
-   13   -0.6099
-   14   -0.5064
-   15   -0.5058
-   16   -0.3628
-   17   -0.3626
-   18   -0.3593
-   19    0.3024
-   20    0.3342
-   21    0.3642
-   22    0.3835
-   23    0.7417
-   24    0.8686
-   25    0.8711
-   26    0.8786
-   27    0.9522
-   28    0.9603
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    9  Occ=2.000000D+00  E=-9.479455D-01
-              MO Center=  1.6D-01, -9.2D-01,  6.1D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.465795  6 Cl s                 30      0.462387  6 Cl s          
-    26     -0.386738  6 Cl s                  6      0.305470  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.256170D-01
-              MO Center= -1.4D-02,  3.1D-01,  2.5D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.488389  1 C  s                 34     -0.320739  6 Cl s          
-    30     -0.305310  6 Cl s                 26      0.258433  6 Cl s          
-    15     -0.230533  2 F  s                  2      0.178643  1 C  s          
-     1     -0.168746  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.580515D-01
-              MO Center= -1.9D-01,  1.9D+00,  7.2D-02, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.321526  2 F  pz                14      0.298425  2 F  pz         
-     5      0.236565  1 C  pz                 9      0.213827  1 C  pz         
-    16      0.209490  2 F  px                12      0.193674  2 F  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.460496D-01
-              MO Center= -2.4D-01,  1.9D+00,  2.0D-03, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.360797  2 F  px                12      0.333969  2 F  px         
-     7      0.227347  1 C  px                 3      0.220819  1 C  px         
-    18     -0.213461  2 F  pz                14     -0.197577  2 F  pz         
-
- Vector   13  Occ=2.000000D+00  E=-6.098995D-01
-              MO Center= -2.1D-01,  2.1D+00,  1.2D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.464129  2 F  py                13      0.390673  2 F  py         
-     4     -0.260534  1 C  py                18      0.179137  2 F  pz         
-    14      0.156323  2 F  pz                 8     -0.150683  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-5.064141D-01
-              MO Center= -1.5D-01,  1.7D+00,  2.1D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.334355  2 F  pz                16      0.296700  2 F  px         
-    14      0.282439  2 F  pz                12      0.249981  2 F  px         
-     5     -0.228652  1 C  pz                19     -0.227071  3 H  s          
-    20     -0.207867  3 H  s                  3     -0.196236  1 C  px         
-
- Vector   15  Occ=2.000000D+00  E=-5.058485D-01
-              MO Center= -2.2D-01,  1.6D+00, -1.2D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.327898  2 F  px                18     -0.278473  2 F  pz         
-    12      0.275654  2 F  px                14     -0.234344  2 F  pz         
-    22     -0.231582  4 H  s                  3     -0.229544  1 C  px         
-    21     -0.211258  4 H  s                  5      0.193491  1 C  pz         
-    24      0.194292  5 H  s                 23      0.178408  5 H  s          
-
- Vector   16  Occ=2.000000D+00  E=-3.628093D-01
-              MO Center=  2.8D-01, -1.8D+00,  9.1D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.580905  6 Cl pz                33      0.549897  6 Cl pz         
-    29     -0.263214  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.626226D-01
-              MO Center=  2.8D-01, -1.8D+00,  9.1D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.580408  6 Cl px                31      0.549798  6 Cl px         
-    27     -0.263127  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.593488D-01
-              MO Center=  2.8D-01, -1.8D+00,  9.2D-02, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.575319  6 Cl py                32      0.552225  6 Cl py         
-    28     -0.263497  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 3.023841D-01
-              MO Center= -6.7D-02,  1.0D+00,  7.5D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.730140  1 C  s                 20     -1.174693  3 H  s          
-     8     -0.923756  1 C  py                22     -0.871336  4 H  s          
-    24     -0.873702  5 H  s                 15      0.315538  2 F  s          
-     4     -0.237472  1 C  py                 7      0.205752  1 C  px         
-    17     -0.199867  2 F  py         
-
- Vector   20  Occ=0.000000D+00  E= 3.341929D-01
-              MO Center= -2.8D-01,  1.0D+00, -3.8D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.328158  1 C  s                 22     -1.025086  4 H  s          
-    24     -0.943329  5 H  s                  9     -0.677226  1 C  pz         
-    20      0.439725  3 H  s                 15     -0.412470  2 F  s          
-     7     -0.398946  1 C  px                17      0.373010  2 F  py         
-     8      0.306682  1 C  py                13      0.198934  2 F  py         
-
- Vector   21  Occ=0.000000D+00  E= 3.642087D-01
-              MO Center= -3.8D-01,  8.0D-01, -4.2D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.505242  5 H  s                 22      1.430271  4 H  s          
-     7     -1.194058  1 C  px                 9      0.648096  1 C  pz         
-     3     -0.282634  1 C  px                 8     -0.168022  1 C  py         
-     5      0.154651  1 C  pz                16      0.150753  2 F  px         
-
- Vector   22  Occ=0.000000D+00  E= 3.835257D-01
-              MO Center=  2.4D-01,  1.0D+00,  5.9D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.743432  3 H  s                  9     -1.080346  1 C  pz         
-     6     -0.788064  1 C  s                  8     -0.539854  1 C  py         
-    22     -0.538044  4 H  s                  7     -0.526750  1 C  px         
-    24     -0.480296  5 H  s                 15      0.430114  2 F  s          
-    17     -0.347032  2 F  py                 5     -0.227051  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.417469D-01
-              MO Center=  2.6D-01, -1.7D+00,  7.8D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.743824  6 Cl s                 34     -1.605808  6 Cl s          
-    26     -0.416902  6 Cl s                  6     -0.392145  1 C  s          
-     4     -0.267700  1 C  py                20      0.182685  3 H  s          
-    32     -0.175493  6 Cl py                 8      0.172746  1 C  py         
-    36      0.162240  6 Cl py         
-
- Vector   24  Occ=0.000000D+00  E= 8.685937D-01
-              MO Center=  2.1D-01, -1.5D+00,  1.0D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.981130  6 Cl pz                37     -0.906912  6 Cl pz         
-    31     -0.613944  6 Cl px                35      0.568106  6 Cl px         
-     9     -0.455383  1 C  pz                29     -0.285148  6 Cl pz         
-    21     -0.265886  4 H  s                  7      0.260982  1 C  px         
-    27      0.178387  6 Cl px                32     -0.172589  6 Cl py         
-
- Vector   25  Occ=0.000000D+00  E= 8.710554D-01
-              MO Center=  2.5D-01, -1.5D+00,  5.8D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.996329  6 Cl px                35     -0.922452  6 Cl px         
-    33      0.618697  6 Cl pz                37     -0.573251  6 Cl pz         
-     7     -0.440378  1 C  px                 9     -0.318334  1 C  pz         
-    27     -0.289429  6 Cl px                23     -0.227130  5 H  s          
-    19      0.195758  3 H  s                 29     -0.179703  6 Cl pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.785643D-01
-              MO Center=  1.6D-01, -1.0D+00,  5.0D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.032982  6 Cl py                36     -0.924173  6 Cl py         
-     4     -0.504737  1 C  py                 8      0.399408  1 C  py         
-     6     -0.335883  1 C  s                 28     -0.302169  6 Cl py         
-    20      0.189635  3 H  s                 19      0.158136  3 H  s          
-    33      0.155443  6 Cl pz         
-
- Vector   27  Occ=0.000000D+00  E= 9.521622D-01
-              MO Center= -1.8D-01,  8.9D-01, -1.6D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.200124  1 C  pz                 7      0.758267  1 C  px         
-     5     -0.628747  1 C  pz                19     -0.509957  3 H  s          
-     3     -0.409757  1 C  px                33      0.354759  6 Cl pz         
-    37     -0.354463  6 Cl pz                23      0.288781  5 H  s          
-    21      0.246057  4 H  s                 31      0.210210  6 Cl px         
-
- Vector   28  Occ=0.000000D+00  E= 9.602891D-01
-              MO Center= -7.3D-02,  9.2D-01,  7.8D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.116443  1 C  px                 9     -0.725200  1 C  pz         
-     3     -0.620074  1 C  px                21     -0.477356  4 H  s          
-    23      0.451190  5 H  s                  5      0.400702  1 C  pz         
-    35     -0.344896  6 Cl px                31      0.342059  6 Cl px         
-    37      0.230589  6 Cl pz                33     -0.229222  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.07716041 y =   0.05798933 z =   0.14761470
-
- moments of inertia (a.u.)
- ------------------
-         961.647631373432         119.276417785998          -0.188052670567
-         119.276417785998          27.465680859737          -2.404858271265
-          -0.188052670567          -2.404858271265         975.699372283397
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.21   1.99  0.38  1.54  1.03  1.27
-    2 F    9     9.46   1.98  0.44  2.45  1.55  3.03
-    3 H    1     0.77   0.50  0.27
-    4 H    1     0.79   0.48  0.31
-    5 H    1     0.79   0.48  0.30
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.14
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.435044      0.000000      2.331440
-     1   0 1 0      2.254638      0.000000      3.579185
-     1   0 0 1     -0.305183      0.000000      4.729520
-
-     2   2 0 0    -20.495386      0.000000     13.074752
-     2   1 1 0      2.727261      0.000000    -57.442814
-     2   1 0 1      0.003472      0.000000      0.546927
-     2   0 2 0    -40.822187      0.000000    463.341963
-     2   0 1 1      0.076019      0.000000      0.963303
-     2   0 0 2    -20.137288      0.000000      6.829586
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.291444   2.231776  -0.070324   -0.001035  -0.015515  -0.005763
-   2 F      -0.488259   4.947151   0.277993    0.010649   0.012477   0.021242
-   3 H       0.743248   1.792666   1.574432   -0.008445   0.021624  -0.008574
-   4 H       0.732548   1.690519  -1.763849    0.001653  -0.012593  -0.004617
-   5 H      -2.109615   1.282712  -0.093147   -0.002149  -0.012606  -0.002595
-   6 Cl      0.535780  -3.476572   0.172476   -0.000673   0.006613   0.000308
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
-                 ----------------------------------------
- neb: finished bead                     2
- neb: final energy  -595.75603013277328     
- neb: running bead                     3
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.32610615    2.09120038   -0.17972232     2.000
-     2   -0.31138264    5.00352521    0.59632171     1.720
-     3    0.66588945    1.84996657    1.46784538     1.300
-     4    0.67991095    1.58157036   -1.89608315     1.300
-     5   -2.18526659    1.18365560   -0.21759462     1.300
-     6    0.59921149   -3.24166668    0.32681396     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   176 )     176
-    2 (     24,   378 )     378
-    3 (      9,   119 )     119
-    4 (     12,   147 )     147
-    5 (     14,   138 )     138
-    6 (     28,   496 )     496
- number of -cosmo- surface points =      105
- molecular surface =     90.114 angstrom**2
- molecular volume  =     55.581 angstrom**3
- G(cav/disp)       =      1.311 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     115.6s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     115.6s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.909D+04 #integrals = 1.711D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7223583847  6.19D-02  1.49D-02    113.5
-                 2     -595.7226642780  1.72D-03  6.17D-04    113.5
-                 3     -595.7226656067  1.70D-04  9.26D-05    113.6
-                 4     -595.7226656997  2.49D-05  1.14D-05    113.7
-                 5     -595.7226656970  1.96D-06  8.21D-07    113.8
-                 6     -595.7226657260  2.80D-07  8.73D-08    113.8
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7226657260
- (electrostatic) solvation energy =       595.7226657260 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.722665725950
-      One-electron energy =  -1002.619271400458
-      Two-electron energy =    318.928776115338
- Nuclear repulsion energy =     81.397806622724
-             COSMO energy =      6.570022936445
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9735
-    2  -26.0733
-    3  -11.2291
-    4  -10.3625
-    5   -7.8253
-    6   -7.8252
-    7   -7.8252
-    8   -1.4715
-    9   -0.9544
-   10   -0.9241
-   11   -0.6464
-   12   -0.6140
-   13   -0.5579
-   14   -0.5117
-   15   -0.5010
-   16   -0.3638
-   17   -0.3635
-   18   -0.3584
-   19    0.2563
-   20    0.3082
-   21    0.3573
-   22    0.3805
-   23    0.7407
-   24    0.8650
-   25    0.8689
-   26    0.8968
-   27    0.9492
-   28    0.9598
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.471511D+00
-              MO Center= -1.6D-01,  2.6D+00,  2.9D-01, r^2= 4.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.786637  2 F  s                 10     -0.247727  2 F  s          
-    11      0.236574  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.544058D-01
-              MO Center=  1.4D-01, -6.5D-01,  8.8D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.435934  6 Cl s                 34      0.434551  6 Cl s          
-    26     -0.363702  6 Cl s                  6      0.348444  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.241405D-01
-              MO Center=  3.4D-02,  4.5D-02,  4.1D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.474519  1 C  s                 34     -0.362890  6 Cl s          
-    30     -0.341533  6 Cl s                 26      0.289940  6 Cl s          
-    15     -0.184619  2 F  s                  2      0.172944  1 C  s          
-     1     -0.162928  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.463891D-01
-              MO Center= -1.3D-01,  1.6D+00,  6.3D-02, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.284916  1 C  pz                 9      0.222051  1 C  pz         
-    17     -0.210964  2 F  py                18      0.203633  2 F  pz         
-    14      0.189134  2 F  pz                13     -0.186815  2 F  py         
-    19      0.185799  3 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.139923D-01
-              MO Center= -2.3D-01,  1.7D+00, -1.7D-02, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.320399  2 F  px                12      0.292938  2 F  px         
-     3      0.259706  1 C  px                 7      0.255426  1 C  px         
-    18     -0.169238  2 F  pz                23     -0.159204  5 H  s          
-    14     -0.154890  2 F  pz                21      0.153479  4 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-5.579060D-01
-              MO Center= -1.5D-01,  2.2D+00,  2.4D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.374504  2 F  pz                17      0.333229  2 F  py         
-    14      0.322180  2 F  pz                13      0.278056  2 F  py         
-     4     -0.210069  1 C  py                 8     -0.175950  1 C  py         
-    16      0.151788  2 F  px         
-
- Vector   14  Occ=2.000000D+00  E=-5.116580D-01
-              MO Center= -2.2D-01,  1.9D+00,  2.6D-02, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.413195  2 F  px                12      0.351882  2 F  px         
-    18     -0.248261  2 F  pz                 3     -0.223692  1 C  px         
-    14     -0.211638  2 F  pz                22     -0.196453  4 H  s          
-    24      0.194691  5 H  s                 21     -0.171919  4 H  s          
-    23      0.172406  5 H  s          
-
- Vector   15  Occ=2.000000D+00  E=-5.010401D-01
-              MO Center= -9.0D-02,  1.9D+00,  2.7D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.320324  2 F  py                18     -0.302276  2 F  pz         
-    13      0.265762  2 F  py                14     -0.259230  2 F  pz         
-    16     -0.240957  2 F  px                 5      0.217135  1 C  pz         
-    12     -0.205093  2 F  px                19      0.204266  3 H  s          
-
- Vector   16  Occ=2.000000D+00  E=-3.637925D-01
-              MO Center=  3.2D-01, -1.7D+00,  1.7D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.565455  6 Cl pz                33      0.535848  6 Cl pz         
-    29     -0.256432  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.635469D-01
-              MO Center=  3.1D-01, -1.7D+00,  1.7D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.564875  6 Cl px                31      0.535494  6 Cl px         
-    27     -0.256226  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.584343D-01
-              MO Center=  3.1D-01, -1.6D+00,  1.8D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.574189  6 Cl py                32      0.547534  6 Cl py         
-    28     -0.261413  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 2.563070D-01
-              MO Center= -1.8D-01,  1.4D+00, -4.1D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.744643  1 C  py                20      0.587807  3 H  s          
-    17      0.424123  2 F  py                15     -0.419364  2 F  s          
-     4      0.362615  1 C  py                 9     -0.332064  1 C  pz         
-     7     -0.279535  1 C  px                13      0.250191  2 F  py         
-    18      0.164830  2 F  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.082138D-01
-              MO Center= -2.9D-01,  7.2D-01, -3.4D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.200310  1 C  s                 24     -1.243277  5 H  s          
-    22     -1.226094  4 H  s                 20     -0.799191  3 H  s          
-     8     -0.501104  1 C  py                 9     -0.209093  1 C  pz         
-     1     -0.161952  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.572540D-01
-              MO Center= -3.8D-01,  7.5D-01, -5.0D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.460789  5 H  s                 22      1.431612  4 H  s          
-     7     -1.190891  1 C  px                 9      0.610673  1 C  pz         
-     3     -0.282445  1 C  px                 8     -0.160071  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 3.804563D-01
-              MO Center=  2.7D-01,  9.7D-01,  5.6D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.031189  3 H  s                  9     -1.312592  1 C  pz         
-    22     -0.749353  4 H  s                  6     -0.658602  1 C  s          
-     7     -0.621400  1 C  px                24     -0.573252  5 H  s          
-     8     -0.377002  1 C  py                 5     -0.246769  1 C  pz         
-    15      0.232353  2 F  s                 17     -0.220426  2 F  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.407180D-01
-              MO Center=  3.1D-01, -1.7D+00,  1.6D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.745037  6 Cl s                 34     -1.599319  6 Cl s          
-    26     -0.418842  6 Cl s                  6     -0.343417  1 C  s          
-     4     -0.244575  1 C  py                32     -0.202329  6 Cl py         
-    36      0.198268  6 Cl py                 8      0.182087  1 C  py         
-    20      0.166192  3 H  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.650127D-01
-              MO Center=  2.4D-01, -1.3D+00,  1.6D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.861190  6 Cl px                35     -0.791596  6 Cl px         
-    33     -0.741468  6 Cl pz                37      0.681565  6 Cl pz         
-     7     -0.412478  1 C  px                 9      0.399463  1 C  pz         
-    21      0.271716  4 H  s                 27     -0.250622  6 Cl px         
-    29      0.215786  6 Cl pz                23     -0.204856  5 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.689459D-01
-              MO Center=  2.2D-01, -1.3D+00,  7.8D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.863899  6 Cl pz                37     -0.798125  6 Cl pz         
-    31      0.723284  6 Cl px                35     -0.667966  6 Cl px         
-     9     -0.576257  1 C  pz                 7     -0.430711  1 C  px         
-    20      0.296075  3 H  s                 19      0.260717  3 H  s          
-    29     -0.251111  6 Cl pz                27     -0.210249  6 Cl px         
-
- Vector   26  Occ=0.000000D+00  E= 8.967506D-01
-              MO Center=  2.1D-01, -1.1D+00,  1.2D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.066723  6 Cl py                36     -0.955979  6 Cl py         
-     4     -0.422396  1 C  py                 8      0.315532  1 C  py         
-    28     -0.311327  6 Cl py                 6     -0.292598  1 C  s          
-    31     -0.231236  6 Cl px                35      0.209792  6 Cl px         
-    19      0.173972  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.492088D-01
-              MO Center= -1.8D-01,  6.6D-01, -2.0D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.240017  1 C  pz                 7      0.723542  1 C  px         
-     5     -0.627042  1 C  pz                19     -0.457007  3 H  s          
-    37     -0.421713  6 Cl pz                33      0.417185  6 Cl pz         
-     3     -0.392470  1 C  px                23      0.279926  5 H  s          
-    21      0.260860  4 H  s                 36     -0.225569  6 Cl py         
-
- Vector   28  Occ=0.000000D+00  E= 9.598297D-01
-              MO Center= -6.0D-02,  7.4D-01,  2.6D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.068340  1 C  px                 9     -0.669917  1 C  pz         
-     3     -0.615794  1 C  px                21     -0.462526  4 H  s          
-    23      0.443667  5 H  s                 35     -0.426886  6 Cl px         
-    31      0.415789  6 Cl px                 5      0.377106  1 C  pz         
-    37      0.266348  6 Cl pz                33     -0.260621  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.14898606 y =   0.16592561 z =   0.28916804
-
- moments of inertia (a.u.)
- ------------------
-         912.008743677647         107.695266163978          -1.216352972367
-         107.695266163978          30.819975728892         -11.273623207931
-          -1.216352972367         -11.273623207931         920.924942156051
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.27   1.99  0.39  1.50  1.07  1.33
-    2 F    9     9.47   1.98  0.44  2.44  1.55  3.06
-    3 H    1     0.74   0.51  0.23
-    4 H    1     0.77   0.48  0.29
-    5 H    1     0.77   0.47  0.30
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.13
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.579283      0.000000      4.588049
-     1   0 1 0      1.775772      0.000000      7.085788
-     1   0 0 1     -0.662868      0.000000      9.198566
-
-     2   2 0 0    -20.406254      0.000000     13.295706
-     2   1 1 0      2.596158      0.000000    -51.414768
-     2   1 0 1     -0.045299      0.000000      2.173372
-     2   0 2 0    -40.726969      0.000000    437.523726
-     2   0 1 1     -0.202437      0.000000      6.047330
-     2   0 0 2    -20.162389      0.000000     11.006971
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.326106   2.091200  -0.179722    0.008799  -0.046865  -0.009118
-   2 F      -0.311383   5.003525   0.596322    0.019635   0.038409   0.044832
-   3 H       0.665889   1.849967   1.467845   -0.020311   0.042233  -0.023581
-   4 H       0.679911   1.581570  -1.896083   -0.000038  -0.021970  -0.006972
-   5 H      -2.185267   1.183656  -0.217595   -0.006742  -0.023449  -0.005638
-   6 Cl      0.599211  -3.241667   0.326814   -0.001343   0.011642   0.000477
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
-                 ----------------------------------------
- neb: finished bead                     3
- neb: final energy  -595.72266572595038     
- neb: running bead                     4
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.35816474    1.83955408   -0.27825473     2.000
-     2   -0.16492121    5.13295401    0.88134977     1.720
-     3    0.59017976    1.98575286    1.37839920     1.300
-     4    0.66705168    1.49224983   -2.00139817     1.300
-     5   -2.24923641    1.08891136   -0.30764844     1.300
-     6    0.63734742   -3.07117071    0.42513333     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   175 )     175
-    2 (     24,   401 )     401
-    3 (      8,   101 )     101
-    4 (     11,   148 )     148
-    5 (     14,   143 )     143
-    6 (     28,   486 )     486
- number of -cosmo- surface points =      103
- molecular surface =     90.148 angstrom**2
- molecular volume  =     55.558 angstrom**3
- G(cav/disp)       =      1.311 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     116.6s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     116.6s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 103
-rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 103
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.925D+04 #integrals = 1.740D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6705333752  3.23D-02  9.02D-03    114.4
-                 2     -595.6706257629  4.69D-04  2.53D-04    114.5
-                 3     -595.6706263601  6.23D-05  2.55D-05    114.6
-                 4     -595.6706263136  6.58D-06  2.45D-06    114.7
-                 5     -595.6706265161  8.70D-07  4.66D-07    114.7
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6706265161
- (electrostatic) solvation energy =       595.6706265161 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.670626516063
-      One-electron energy =  -1001.147346558773
-      Two-electron energy =    318.418072960541
- Nuclear repulsion energy =     80.529519459971
-             COSMO energy =      6.529127622198
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9809
-    2  -26.0012
-    3  -11.2439
-    4  -10.3700
-    5   -7.8329
-    6   -7.8326
-    7   -7.8326
-    8   -1.3926
-    9   -0.9685
-   10   -0.9264
-   11   -0.6423
-   12   -0.6053
-   13   -0.4862
-   14   -0.4857
-   15   -0.4579
-   16   -0.3696
-   17   -0.3692
-   18   -0.3578
-   19    0.1722
-   20    0.3035
-   21    0.3530
-   22    0.3772
-   23    0.7410
-   24    0.8533
-   25    0.8554
-   26    0.9195
-   27    0.9462
-   28    0.9498
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.392591D+00
-              MO Center= -8.8D-02,  2.7D+00,  4.5D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.802341  2 F  s                 10     -0.250587  2 F  s          
-    11      0.237519  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.685486D-01
-              MO Center=  1.1D-01, -5.0D-01,  7.2D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.416565  6 Cl s                 34      0.403932  6 Cl s          
-     6      0.379500  1 C  s                 26     -0.344999  6 Cl s          
-
- Vector   10  Occ=2.000000D+00  E=-9.264289D-01
-              MO Center=  5.5D-02, -1.7D-01,  3.7D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.459062  1 C  s                 34     -0.395650  6 Cl s          
-    30     -0.366889  6 Cl s                 26      0.312479  6 Cl s          
-     2      0.175499  1 C  s                  1     -0.159888  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.423024D-01
-              MO Center= -1.1D-01,  1.2D+00,  3.9D-02, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.329377  1 C  pz                 9      0.238116  1 C  pz         
-    19      0.236725  3 H  s                  3      0.181885  1 C  px         
-    17     -0.173226  2 F  py                13     -0.153925  2 F  py         
-
- Vector   12  Occ=2.000000D+00  E=-6.052606D-01
-              MO Center= -2.7D-01,  9.6D-01, -2.9D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.334477  1 C  px                 7      0.266022  1 C  px         
-    21      0.219958  4 H  s                 23     -0.218787  5 H  s          
-     5     -0.195311  1 C  pz                22      0.158998  4 H  s          
-    24     -0.157820  5 H  s                  9     -0.155479  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.861525D-01
-              MO Center= -9.0D-02,  2.5D+00,  4.1D-01, r^2= 9.7D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.502953  2 F  pz                14      0.426705  2 F  pz         
-    16      0.296355  2 F  px                12      0.251477  2 F  px         
-     6     -0.152641  1 C  s          
-
- Vector   14  Occ=2.000000D+00  E=-4.856648D-01
-              MO Center= -1.0D-01,  2.6D+00,  4.0D-01, r^2= 8.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.516226  2 F  px                12      0.437578  2 F  px         
-    18     -0.306109  2 F  pz                14     -0.259468  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.579312D-01
-              MO Center= -4.3D-02,  1.8D+00,  3.3D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.488574  2 F  py                13      0.405905  2 F  py         
-     8     -0.189543  1 C  py                32      0.163735  6 Cl py         
-
- Vector   16  Occ=2.000000D+00  E=-3.696236D-01
-              MO Center=  3.4D-01, -1.6D+00,  2.3D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.543145  6 Cl pz                33      0.518789  6 Cl pz         
-    29     -0.247832  6 Cl pz                35      0.201624  6 Cl px         
-    31      0.192379  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.691784D-01
-              MO Center=  3.3D-01, -1.6D+00,  2.2D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.539418  6 Cl px                31      0.515995  6 Cl px         
-    27     -0.246391  6 Cl px                37     -0.202035  6 Cl pz         
-    33     -0.193275  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.577612D-01
-              MO Center=  2.9D-01, -1.1D+00,  2.6D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.555901  6 Cl py                32      0.520744  6 Cl py         
-    28     -0.249016  6 Cl py                17     -0.212271  2 F  py         
-    13     -0.168356  2 F  py         
-
- Vector   19  Occ=0.000000D+00  E= 1.721741D-01
-              MO Center= -1.9D-01,  1.3D+00, -7.5D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.661482  1 C  py                 4      0.416232  1 C  py         
-    17      0.348280  2 F  py                15     -0.255429  2 F  s          
-    13      0.227038  2 F  py                 7     -0.175528  1 C  px         
-    18      0.175535  2 F  pz                 6      0.174026  1 C  s          
-    36      0.164522  6 Cl py                 9     -0.153490  1 C  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.035467D-01
-              MO Center= -3.1D-01,  7.0D-01, -4.5D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.178153  1 C  s                 22     -1.263304  4 H  s          
-    24     -1.244515  5 H  s                 20     -0.697432  3 H  s          
-     8     -0.395520  1 C  py                 9     -0.263118  1 C  pz         
-     1     -0.157221  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.530348D-01
-              MO Center= -4.1D-01,  6.9D-01, -5.9D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.501049  4 H  s                 24     -1.499044  5 H  s          
-     7     -1.191074  1 C  px                 9      0.712939  1 C  pz         
-     3     -0.268025  1 C  px                 8     -0.160749  1 C  py         
-     5      0.159372  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.772389D-01
-              MO Center=  2.5D-01,  9.9D-01,  6.3D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.222172  3 H  s                  9     -1.332357  1 C  pz         
-     7     -0.753233  1 C  px                 6     -0.685137  1 C  s          
-    24     -0.682319  5 H  s                 22     -0.637992  4 H  s          
-     8     -0.338040  1 C  py                 5     -0.220841  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.410000D-01
-              MO Center=  3.6D-01, -1.7D+00,  2.4D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.750645  6 Cl s                 34     -1.604002  6 Cl s          
-    26     -0.419764  6 Cl s                  6     -0.295802  1 C  s          
-    32     -0.258877  6 Cl py                36      0.250199  6 Cl py         
-     4     -0.188137  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.533407D-01
-              MO Center=  1.5D-01, -1.0D+00,  1.3D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.050513  6 Cl pz                37     -0.952915  6 Cl pz         
-     9     -0.787202  1 C  pz                 5      0.306722  1 C  pz         
-    29     -0.306575  6 Cl pz                21     -0.301305  4 H  s          
-    31     -0.239864  6 Cl px                19      0.229080  3 H  s          
-    20      0.229716  3 H  s                 22     -0.215474  4 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.554437D-01
-              MO Center=  2.6D-01, -1.0D+00,  9.8D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.037828  6 Cl px                35     -0.943631  6 Cl px         
-     7     -0.716325  1 C  px                23     -0.304802  5 H  s          
-    27     -0.302689  6 Cl px                 3      0.292470  1 C  px         
-    32      0.259228  6 Cl py                 9     -0.234154  1 C  pz         
-    36     -0.232290  6 Cl py                24     -0.227135  5 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 9.195441D-01
-              MO Center=  2.5D-01, -1.2D+00,  1.6D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.097813  6 Cl py                36     -1.029694  6 Cl py         
-    28     -0.316925  6 Cl py                31     -0.283181  6 Cl px         
-    35      0.268623  6 Cl px                 6     -0.247590  1 C  s          
-     4     -0.235185  1 C  py                19      0.227576  3 H  s          
-    33     -0.225030  6 Cl pz                37      0.214413  6 Cl pz         
-
- Vector   27  Occ=0.000000D+00  E= 9.462144D-01
-              MO Center= -1.1D-01,  3.4D-01, -2.4D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.035583  1 C  pz                 7      0.913174  1 C  px         
-     5     -0.521240  1 C  pz                 3     -0.494526  1 C  px         
-    37     -0.435178  6 Cl pz                33      0.422955  6 Cl pz         
-    19     -0.373160  3 H  s                 35     -0.369472  6 Cl px         
-    23      0.366498  5 H  s                 31      0.359923  6 Cl px         
-
- Vector   28  Occ=0.000000D+00  E= 9.497622D-01
-              MO Center= -7.7D-02,  4.4D-01,  5.0D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.910270  1 C  px                 9     -0.888051  1 C  pz         
-     3     -0.502188  1 C  px                 5      0.477922  1 C  pz         
-    21     -0.475320  4 H  s                 35     -0.467888  6 Cl px         
-    31      0.446172  6 Cl px                37      0.425975  6 Cl pz         
-    33     -0.410362  6 Cl pz                23      0.351870  5 H  s          
-
-
- center of mass
- --------------
- x =   0.20084327 y =   0.24350961 z =   0.39619344
-
- moments of inertia (a.u.)
- ------------------
-         891.538776258613          96.095468893674          -2.591520391135
-          96.095468893674          36.600663316038         -26.902677038261
-          -2.591520391135         -26.902677038261         893.690229477602
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.33   1.99  0.42  1.45  1.10  1.38
-    2 F    9     9.54   1.98  0.44  2.43  1.56  3.13
-    3 H    1     0.70   0.50  0.20
-    4 H    1     0.74   0.48  0.26
-    5 H    1     0.74   0.48  0.26
-    6 Cl  17    17.94   2.00  1.96  5.91  1.05  2.94  0.99  3.10
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.696951      0.000000      6.209622
-     1   0 1 0      0.951778      0.000000      9.590923
-     1   0 0 1     -1.048727      0.000000     12.559239
-
-     2   2 0 0    -20.101549      0.000000     13.772417
-     2   1 1 0      2.374582      0.000000    -45.129684
-     2   1 0 1     -0.125468      0.000000      4.066508
-     2   0 2 0    -42.959344      0.000000    425.129981
-     2   0 1 1     -1.190871      0.000000     14.863565
-     2   0 0 2    -20.213770      0.000000     16.528329
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.358165   1.839554  -0.278255    0.004613  -0.042984  -0.001439
-   2 F      -0.164921   5.132954   0.881350    0.020264   0.034314   0.043104
-   3 H       0.590180   1.985753   1.378399   -0.024102   0.035061  -0.033421
-   4 H       0.667052   1.492250  -2.001398   -0.000211  -0.019609  -0.004020
-   5 H      -2.249236   1.088911  -0.307648    0.000857  -0.019251  -0.004843
-   6 Cl      0.637347  -3.071171   0.425133   -0.001420   0.012468   0.000620
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     4
- neb: final energy  -595.67062651606318     
- neb: running bead                     5
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.35932480    1.55351998   -0.34546957     2.000
-     2   -0.03142664    5.26795143    1.14291888     1.720
-     3    0.50177773    2.15105339    1.27190359     1.300
-     4    0.64719098    1.40736466   -2.08493073     1.300
-     5   -2.29610198    1.00612876   -0.38066297     1.300
-     6    0.66014123   -2.91776678    0.49382175     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   172 )     172
-    2 (     26,   424 )     424
-    3 (      8,    78 )      78
-    4 (     12,   152 )     152
-    5 (     14,   141 )     141
-    6 (     28,   480 )     480
- number of -cosmo- surface points =      109
- molecular surface =     90.057 angstrom**2
- molecular volume  =     55.527 angstrom**3
- G(cav/disp)       =      1.310 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     117.5s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     117.5s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.901D+04 #integrals = 1.765D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6386579816  4.69D-02  1.35D-02    115.4
-                 2     -595.6388735209  2.45D-03  1.73D-03    115.4
-                 3     -595.6388756158  3.84D-04  3.04D-04    115.5
-                 4     -595.6388760030  6.79D-05  5.21D-05    115.6
-                 5     -595.6388761082  1.17D-05  8.11D-06    115.7
-                 6     -595.6388760202  1.65D-06  8.21D-07    115.8
-                 7     -595.6388760254  1.69D-07  5.71D-08    115.8
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6388760254
- (electrostatic) solvation energy =       595.6388760254 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.638876025377
-      One-electron energy =  -1000.868914143318
-      Two-electron energy =    318.429402607478
- Nuclear repulsion energy =     80.329784163010
-             COSMO energy =      6.470851347454
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0041
-    2  -25.9042
-    3  -11.2528
-    4  -10.3932
-    5   -7.8564
-    6   -7.8554
-    7   -7.8554
-    8   -1.3150
-    9   -0.9936
-   10   -0.9310
-   11   -0.6434
-   12   -0.6205
-   13   -0.4259
-   14   -0.4186
-   15   -0.4123
-   16   -0.3858
-   17   -0.3855
-   18   -0.3519
-   19    0.1268
-   20    0.2993
-   21    0.3491
-   22    0.3982
-   23    0.7387
-   24    0.8320
-   25    0.8368
-   26    0.9229
-   27    0.9437
-   28    0.9498
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.315016D+00
-              MO Center= -1.6D-02,  2.7D+00,  6.0D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.814802  2 F  s                 10     -0.251573  2 F  s          
-    11      0.233127  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.936035D-01
-              MO Center=  1.4D-01, -6.3D-01,  8.7D-02, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.443253  6 Cl s                 34      0.412687  6 Cl s          
-    26     -0.363074  6 Cl s                  6      0.361160  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.310277D-01
-              MO Center=  1.3D-02, -6.3D-02, -1.5D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.489169  1 C  s                 34     -0.378039  6 Cl s          
-    30     -0.343566  6 Cl s                 26      0.292984  6 Cl s          
-     2      0.191285  1 C  s                  1     -0.170620  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.433950D-01
-              MO Center= -1.1D-01,  1.0D+00,  1.7D-02, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.343326  1 C  pz                 9      0.255841  1 C  pz         
-    19      0.251426  3 H  s                  3      0.192144  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.204931D-01
-              MO Center= -2.8D-01,  7.4D-01, -3.8D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.348782  1 C  px                 7      0.256747  1 C  px         
-    21      0.233595  4 H  s                 23     -0.228866  5 H  s          
-     5     -0.209899  1 C  pz                22      0.163616  4 H  s          
-    24     -0.160876  5 H  s                  9     -0.154974  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.259482D-01
-              MO Center=  1.1D-01,  6.2D-01,  3.3D-01, r^2= 5.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.354714  6 Cl py                36      0.326959  6 Cl py         
-    18      0.268293  2 F  pz                17      0.254358  2 F  py         
-    14      0.220970  2 F  pz                 8     -0.216394  1 C  py         
-    13      0.209530  2 F  py                28     -0.168511  6 Cl py         
-
- Vector   14  Occ=2.000000D+00  E=-4.186000D-01
-              MO Center= -1.8D-02,  2.7D+00,  5.9D-01, r^2= 5.7D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.536541  2 F  px                12      0.439414  2 F  px         
-    18     -0.321091  2 F  pz                14     -0.262878  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.123212D-01
-              MO Center=  5.3D-03,  2.4D+00,  5.5D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.413294  2 F  pz                14      0.339552  2 F  pz         
-    17     -0.305698  2 F  py                16      0.295488  2 F  px         
-    13     -0.253673  2 F  py                12      0.243206  2 F  px         
-    20      0.192775  3 H  s                  6     -0.184065  1 C  s          
-
- Vector   16  Occ=2.000000D+00  E=-3.857755D-01
-              MO Center=  3.4D-01, -1.4D+00,  2.7D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.526740  6 Cl pz                33      0.518048  6 Cl pz         
-    29     -0.245889  6 Cl pz                35      0.203631  6 Cl px         
-    31      0.199595  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.854815D-01
-              MO Center=  3.4D-01, -1.5D+00,  2.6D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.526076  6 Cl px                31      0.518654  6 Cl px         
-    27     -0.246015  6 Cl px                37     -0.210419  6 Cl pz         
-    33     -0.207641  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.519248D-01
-              MO Center=  1.6D-01,  7.1D-01,  4.3D-01, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.427549  2 F  py                36     -0.422708  6 Cl py         
-    32     -0.378978  6 Cl py                13      0.341580  2 F  py         
-    28      0.181533  6 Cl py                18      0.164287  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.268336D-01
-              MO Center= -1.5D-01,  8.3D-01, -9.8D-02, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.697908  1 C  py                 4      0.432197  1 C  py         
-    36      0.288217  6 Cl py                17      0.223978  2 F  py         
-    32      0.186041  6 Cl py                 7     -0.156449  1 C  px         
-    13      0.151847  2 F  py         
-
- Vector   20  Occ=0.000000D+00  E= 2.992884D-01
-              MO Center= -4.0D-01,  6.4D-01, -5.7D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.138604  1 C  s                 24     -1.315888  5 H  s          
-    22     -1.306821  4 H  s                 20     -0.472256  3 H  s          
-     9     -0.405141  1 C  pz                 7     -0.210476  1 C  px         
-     8     -0.209869  1 C  py                 1     -0.155953  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.491055D-01
-              MO Center= -4.3D-01,  6.4D-01, -6.6D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.552322  4 H  s                 24     -1.539122  5 H  s          
-     7     -1.236396  1 C  px                 9      0.730434  1 C  pz         
-     3     -0.262515  1 C  px                 8     -0.164546  1 C  py         
-     5      0.154841  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.982110D-01
-              MO Center=  2.7D-01,  1.1D+00,  6.7D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.332463  3 H  s                  9     -1.302024  1 C  pz         
-     6     -0.860339  1 C  s                  7     -0.709549  1 C  px         
-    24     -0.580335  5 H  s                 22     -0.547646  4 H  s          
-     8     -0.465415  1 C  py                 5     -0.206235  1 C  pz         
-    15     -0.178039  2 F  s          
-
- Vector   23  Occ=0.000000D+00  E= 7.386793D-01
-              MO Center=  4.1D-01, -1.8D+00,  3.1D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.742130  6 Cl s                 34     -1.613336  6 Cl s          
-    26     -0.413298  6 Cl s                 32     -0.331406  6 Cl py         
-    36      0.297487  6 Cl py                 6     -0.238437  1 C  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.319668D-01
-              MO Center=  1.6D-01, -9.3D-01,  1.0D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.972191  6 Cl pz                37     -0.864451  6 Cl pz         
-     9     -0.738279  1 C  pz                 5      0.317866  1 C  pz         
-    31      0.314672  6 Cl px                19      0.310975  3 H  s          
-    29     -0.284479  6 Cl pz                32      0.282278  6 Cl py         
-    35     -0.279590  6 Cl px                 7     -0.260393  1 C  px         
-
- Vector   25  Occ=0.000000D+00  E= 8.368188D-01
-              MO Center=  2.6D-01, -9.2D-01,  1.8D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.989280  6 Cl px                35     -0.885401  6 Cl px         
-     7     -0.666840  1 C  px                33     -0.370385  6 Cl pz         
-    37      0.332497  6 Cl pz                 3      0.297759  1 C  px         
-    23     -0.293024  5 H  s                 27     -0.289029  6 Cl px         
-    21      0.249126  4 H  s                  9      0.230897  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 9.228905D-01
-              MO Center=  1.8D-01, -9.5D-01,  9.0D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36     -1.170563  6 Cl py                32      1.103079  6 Cl py         
-    34     -0.520033  6 Cl s                 30      0.468638  6 Cl s          
-     8     -0.323442  1 C  py                28     -0.311870  6 Cl py         
-    21      0.309928  4 H  s                 23      0.301399  5 H  s          
-     9      0.289940  1 C  pz                35      0.237961  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.436869D-01
-              MO Center=  4.7D-02,  2.8D-01,  2.1D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.244884  1 C  px                 3     -0.647735  1 C  px         
-    35     -0.650366  6 Cl px                31      0.592860  6 Cl px         
-     9     -0.450652  1 C  pz                23      0.445831  5 H  s          
-    21     -0.369116  4 H  s                 37      0.241602  6 Cl pz         
-     5      0.234565  1 C  pz                33     -0.219772  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.497608D-01
-              MO Center= -1.4D-01,  7.8D-02, -1.4D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.293498  1 C  pz                37     -0.680978  6 Cl pz         
-     5     -0.670651  1 C  pz                33      0.627881  6 Cl pz         
-     7      0.461044  1 C  px                19     -0.419760  3 H  s          
-    21      0.267036  4 H  s                  3     -0.265360  1 C  px         
-    35     -0.259195  6 Cl px                31      0.246193  6 Cl px         
-
-
- center of mass
- --------------
- x =   0.24668992 y =   0.30865314 z =   0.48750529
-
- moments of inertia (a.u.)
- ------------------
-         879.538805245278          82.774275903307          -4.073985328357
-          82.774275903307          43.135378925132         -46.594013139841
-          -4.073985328357         -46.594013139841         873.599057083485
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.37   1.99  0.44  1.43  1.13  1.39
-    2 F    9     9.70   1.98  0.43  2.45  1.57  3.26
-    3 H    1     0.66   0.48  0.18
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.72   0.48  0.24
-    6 Cl  17    17.84   2.00  1.96  5.91  1.06  2.94  0.97  3.00
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.769393      0.000000      7.636479
-     1   0 1 0     -0.393531      0.000000     11.695194
-     1   0 0 1     -1.482458      0.000000     15.414732
-
-     2   2 0 0    -19.762422      0.000000     14.134666
-     2   1 1 0      1.730055      0.000000    -37.903634
-     2   1 0 1     -0.231508      0.000000      6.126323
-     2   0 2 0    -46.333304      0.000000    416.589529
-     2   0 1 1     -3.183876      0.000000     25.891522
-     2   0 0 2    -20.509653      0.000000     22.727665
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.359325   1.553520  -0.345470    0.002130   0.006793   0.005915
-   2 F      -0.031427   5.267951   1.142919    0.010106   0.011483   0.020646
-   3 H       0.501778   2.151053   1.271904   -0.017314   0.004375  -0.029378
-   4 H       0.647191   1.407365  -2.084931   -0.000913  -0.012504   0.002478
-   5 H      -2.296102   1.006129  -0.380663    0.005540  -0.012203  -0.001703
-   6 Cl      0.660141  -2.917767   0.493822    0.000451   0.002056   0.002042
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     5
- neb: final energy  -595.63887602537670     
- neb: running bead                     6
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.34903405    1.30027307   -0.37899235     2.000
-     2    0.11283752    5.36568620    1.41455431     1.720
-     3    0.39380221    2.30367021    1.12910793     1.300
-     4    0.61853009    1.31292076   -2.15849766     1.300
-     5   -2.33690710    0.92107069   -0.47732840     1.300
-     6    0.68302784   -2.73536950    0.56873712     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   168 )     168
-    2 (     26,   445 )     445
-    3 (      8,    47 )      47
-    4 (     14,   162 )     162
-    5 (     14,   152 )     152
-    6 (     28,   475 )     475
- number of -cosmo- surface points =      111
- molecular surface =     90.218 angstrom**2
- molecular volume  =     55.591 angstrom**3
- G(cav/disp)       =      1.311 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     118.6s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     118.6s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.902D+04 #integrals = 1.780D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6323109372  1.15D-01  4.02D-02    116.5
-                 2     -595.6343931496  1.62D-02  5.73D-03    116.5
-                 3     -595.6344801327  1.59D-03  9.62D-04    116.6
-                 4     -595.6344812165  3.18D-04  2.13D-04    116.7
-                 5     -595.6344809338  6.44D-05  4.46D-05    116.8
-                 6     -595.6344807828  1.21D-05  8.19D-06    116.9
-                 7     -595.6344807398  1.10D-06  7.69D-07    116.9
-                 8     -595.6344808285  9.01D-07  4.89D-07    117.1
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6344808285
- (electrostatic) solvation energy =       595.6344808285 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.634480828495
-      One-electron energy =  -1002.394551128047
-      Two-electron energy =    319.125916639666
- Nuclear repulsion energy =     81.127945505556
-             COSMO energy =      6.506208154330
-
-        Time for solution =      0.8s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0397
-    2  -25.8464
-    3  -11.2479
-    4  -10.4294
-    5   -7.8927
-    6   -7.8909
-    7   -7.8909
-    8   -1.2712
-    9   -1.0277
-   10   -0.9313
-   11   -0.6337
-   12   -0.6203
-   13   -0.4391
-   14   -0.4112
-   15   -0.4097
-   16   -0.3761
-   17   -0.3715
-   18   -0.3417
-   19    0.1183
-   20    0.2855
-   21    0.3373
-   22    0.4406
-   23    0.7329
-   24    0.8141
-   25    0.8202
-   26    0.8990
-   27    0.9445
-   28    0.9577
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.271219D+00
-              MO Center=  6.0D-02,  2.8D+00,  7.4D-01, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.819853  2 F  s                 10     -0.251866  2 F  s          
-    11      0.230148  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.027689D+00
-              MO Center=  1.9D-01, -8.1D-01,  1.4D-01, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.483698  6 Cl s                 34      0.428842  6 Cl s          
-    26     -0.391188  6 Cl s                  6      0.325304  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.313328D-01
-              MO Center= -6.3D-02,  1.2D-01, -8.2D-02, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.537008  1 C  s                 34     -0.339414  6 Cl s          
-    30     -0.303839  6 Cl s                 26      0.257127  6 Cl s          
-     2      0.197441  1 C  s                  1     -0.181789  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.337032D-01
-              MO Center= -2.2D-01,  8.7D-01,  2.3D-02, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.268800  1 C  pz                 3      0.261424  1 C  px         
-    19      0.238490  3 H  s                  9      0.212193  1 C  pz         
-     7      0.197154  1 C  px                23     -0.190287  5 H  s          
-     4      0.155986  1 C  py         
-
- Vector   12  Occ=2.000000D+00  E=-6.202548D-01
-              MO Center= -1.8D-01,  6.5D-01, -4.4D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5     -0.286939  1 C  pz                 3      0.281167  1 C  px         
-    21      0.255778  4 H  s                  9     -0.222746  1 C  pz         
-     7      0.200495  1 C  px                23     -0.185663  5 H  s          
-    22      0.179412  4 H  s                 24     -0.160053  5 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.391320D-01
-              MO Center=  2.3D-01, -6.1D-01,  2.5D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.461386  6 Cl py                36      0.420023  6 Cl py         
-    28     -0.219342  6 Cl py                 8     -0.192980  1 C  py         
-    17      0.156151  2 F  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.111731D-01
-              MO Center=  3.5D-01, -1.4D+00,  3.1D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.467448  6 Cl pz                37      0.451270  6 Cl pz         
-    31      0.311486  6 Cl px                35      0.301001  6 Cl px         
-    29     -0.219552  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.097438D-01
-              MO Center=  3.5D-01, -1.4D+00,  2.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.472259  6 Cl px                35      0.456310  6 Cl px         
-    33     -0.326410  6 Cl pz                37     -0.315378  6 Cl pz         
-    27     -0.221621  6 Cl px                29      0.153196  6 Cl pz         
-
- Vector   16  Occ=2.000000D+00  E=-3.761160D-01
-              MO Center=  5.9D-02,  2.8D+00,  7.4D-01, r^2= 4.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.554943  2 F  px                12      0.444734  2 F  px         
-    18     -0.308717  2 F  pz                14     -0.247526  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.715167D-01
-              MO Center=  6.5D-02,  2.7D+00,  7.3D-01, r^2= 8.6D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.510960  2 F  pz                14      0.407999  2 F  pz         
-    16      0.308396  2 F  px                12      0.247633  2 F  px         
-    20      0.227080  3 H  s                 17     -0.174572  2 F  py         
-     6     -0.173503  1 C  s          
-
- Vector   18  Occ=2.000000D+00  E=-3.417025D-01
-              MO Center=  9.4D-02,  2.1D+00,  6.4D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.541275  2 F  py                13      0.435137  2 F  py         
-    36     -0.244589  6 Cl py                 6      0.230638  1 C  s          
-    32     -0.209470  6 Cl py                18      0.183462  2 F  pz         
-     9      0.166949  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.182878D-01
-              MO Center= -7.7D-02,  3.2D-01, -8.3D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.760542  1 C  py                36      0.451183  6 Cl py         
-     4      0.402486  1 C  py                 6     -0.281877  1 C  s          
-    32      0.249775  6 Cl py                34      0.192021  6 Cl s          
-     7     -0.152517  1 C  px         
-
- Vector   20  Occ=0.000000D+00  E= 2.855235D-01
-              MO Center= -7.9D-01,  5.4D-01, -4.8D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.983175  1 C  s                 24     -1.664596  5 H  s          
-    22     -0.970988  4 H  s                  7     -0.599531  1 C  px         
-     9     -0.415002  1 C  pz                20     -0.240827  3 H  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.372514D-01
-              MO Center= -9.4D-02,  6.4D-01, -8.8D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.782028  4 H  s                 24     -1.183064  5 H  s          
-     7     -1.148453  1 C  px                 9      0.790528  1 C  pz         
-     6     -0.487533  1 C  s                  3     -0.243472  1 C  px         
-     5      0.170844  1 C  pz                 8     -0.153655  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.406394D-01
-              MO Center=  2.5D-01,  1.2D+00,  6.5D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.411233  3 H  s                  9     -1.218658  1 C  pz         
-     6     -1.100743  1 C  s                  8     -0.685199  1 C  py         
-     7     -0.578780  1 C  px                22     -0.438574  4 H  s          
-    24     -0.389814  5 H  s                 15     -0.315964  2 F  s          
-    17      0.280033  2 F  py                 5     -0.197386  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.328963D-01
-              MO Center=  4.4D-01, -1.7D+00,  3.8D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.722365  6 Cl s                 34     -1.633553  6 Cl s          
-    32     -0.404591  6 Cl py                26     -0.400552  6 Cl s          
-    36      0.325509  6 Cl py                 6     -0.189262  1 C  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.140972D-01
-              MO Center=  2.4D-01, -9.8D-01,  2.0D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.937923  6 Cl pz                37     -0.828408  6 Cl pz         
-     9     -0.518832  1 C  pz                31      0.403464  6 Cl px         
-    32      0.385040  6 Cl py                36     -0.367189  6 Cl py         
-    35     -0.352830  6 Cl px                19      0.299619  3 H  s          
-    29     -0.273784  6 Cl pz                 5      0.267300  1 C  pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.202037D-01
-              MO Center=  2.7D-01, -9.9D-01,  2.2D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.982501  6 Cl px                35     -0.881479  6 Cl px         
-     7     -0.503052  1 C  px                33     -0.477414  6 Cl pz         
-    37      0.429476  6 Cl pz                27     -0.286055  6 Cl px         
-    23     -0.263513  5 H  s                  3      0.253955  1 C  px         
-    21      0.238856  4 H  s                  9      0.234851  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.990390D-01
-              MO Center=  1.2D-01, -6.9D-01,  6.3D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.240949  6 Cl py                32     -0.990920  6 Cl py         
-    34      0.856849  6 Cl s                  8      0.684775  1 C  py         
-    30     -0.665966  6 Cl s                 37     -0.324910  6 Cl pz         
-    23     -0.304898  5 H  s                 35     -0.300346  6 Cl px         
-     7     -0.286696  1 C  px                28      0.275165  6 Cl py         
-
- Vector   27  Occ=0.000000D+00  E= 9.445261D-01
-              MO Center=  2.1D-02,  2.7D-01,  3.0D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.242666  1 C  px                 3     -0.637157  1 C  px         
-    35     -0.638698  6 Cl px                 9     -0.592030  1 C  pz         
-    31      0.524088  6 Cl px                23      0.452353  5 H  s          
-    21     -0.418749  4 H  s                  5      0.305793  1 C  pz         
-    37      0.285874  6 Cl pz                33     -0.235715  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.577056D-01
-              MO Center= -1.3D-01,  7.9D-02, -1.9D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.304137  1 C  pz                 5     -0.680782  1 C  pz         
-    37     -0.654572  6 Cl pz                 7      0.576944  1 C  px         
-    33      0.537801  6 Cl pz                19     -0.431196  3 H  s          
-     8      0.428439  1 C  py                 3     -0.317499  1 C  px         
-    35     -0.300079  6 Cl px                20     -0.275198  3 H  s          
-
-
- center of mass
- --------------
- x =   0.29721506 y =   0.38357580 z =   0.58987545
-
- moments of inertia (a.u.)
- ------------------
-         859.953580579075          67.578783500525          -6.335252590456
-          67.578783500525          51.223368890001         -67.596378880222
-          -6.335252590456         -67.596378880222         844.668252376856
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.44   1.99  0.42  1.44  1.17  1.41
-    2 F    9     9.80   1.98  0.42  2.47  1.58  3.35
-    3 H    1     0.64   0.45  0.19
-    4 H    1     0.71   0.48  0.24
-    5 H    1     0.78   0.49  0.29
-    6 Cl  17    17.63   2.00  1.96  5.91  1.08  2.94  0.94  2.80
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.681543      0.000000      9.208232
-     1   0 1 0     -1.827211      0.000000     14.129194
-     1   0 0 1     -1.795954      0.000000     18.618848
-
-     2   2 0 0    -19.818114      0.000000     14.775293
-     2   1 1 0      0.753960      0.000000    -29.468836
-     2   1 0 1     -0.444046      0.000000      9.059118
-     2   0 2 0    -47.531299      0.000000    404.336771
-     2   0 1 1     -5.369541      0.000000     38.234228
-     2   0 0 2    -21.142435      0.000000     30.531178
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.349034   1.300273  -0.378992   -5.120782  -0.898719 -18.145617
-   2 F       0.112838   5.365686   1.414554    0.001668   0.003463   0.003515
-   3 H       0.393802   2.303670   1.129108   -0.008186  -0.020699  -0.023531
-   4 H       0.618530   1.312921  -2.158498    0.002359  -0.004920  -0.000185
-   5 H      -2.336907   0.921071  -0.477328    5.120795   0.936635  18.162164
-   6 Cl      0.683028  -2.735369   0.568737    0.004147  -0.015759   0.003655
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     6
- neb: final energy  -595.63448082849459     
- neb: running bead                     7
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.37133226    1.13559581   -0.45690967     2.000
-     2    0.28541324    5.44620185    1.73331680     1.720
-     3    0.27287878    2.41118976    0.95465595     1.300
-     4    0.57665019    1.19461459   -2.24424397     1.300
-     5   -2.36502611    0.80894557   -0.56971191     1.300
-     6    0.72367268   -2.52829615    0.68047375     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   172 )     172
-    2 (     26,   464 )     464
-    3 (      5,    26 )      26
-    4 (     14,   163 )     163
-    5 (     15,   154 )     154
-    6 (     27,   457 )     457
- number of -cosmo- surface points =      109
- molecular surface =     89.553 angstrom**2
- molecular volume  =     55.159 angstrom**3
- G(cav/disp)       =      1.308 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     119.9s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     119.9s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 111 long, buffer is 109
-rtdb_seq_get: "cosmo:qrawe" is 111 long, buffer is 109
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.884D+04 #integrals = 1.773D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6450593707  7.57D-02  2.68D-02    117.7
-                 2     -595.6456343772  7.57D-03  4.78D-03    117.8
-                 3     -595.6456536003  1.37D-03  1.15D-03    117.9
-                 4     -595.6456547415  2.99D-04  2.53D-04    118.0
-                 5     -595.6456549806  6.43D-05  5.43D-05    118.1
-                 6     -595.6456550211  1.39D-05  1.16D-05    118.1
-                 7     -595.6456550810  2.22D-06  1.76D-06    118.2
-                 8     -595.6456550509  5.84D-07  4.79D-07    118.3
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6456550509
- (electrostatic) solvation energy =       595.6456550509 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.645655050874
-      One-electron energy =  -1003.989917237162
-      Two-electron energy =    319.927718889892
- Nuclear repulsion energy =     81.997533255482
-             COSMO energy =      6.419010040913
-
-        Time for solution =      0.7s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0586
-    2  -25.8233
-    3  -11.2228
-    4  -10.4494
-    5   -7.9129
-    6   -7.9104
-    7   -7.9104
-    8   -1.2508
-    9   -1.0516
-   10   -0.9158
-   11   -0.6075
-   12   -0.6041
-   13   -0.4568
-   14   -0.4241
-   15   -0.4221
-   16   -0.3579
-   17   -0.3562
-   18   -0.3328
-   19    0.1415
-   20    0.3063
-   21    0.3482
-   22    0.4794
-   23    0.7318
-   24    0.8105
-   25    0.8158
-   26    0.8813
-   27    0.9520
-   28    0.9677
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.250794D+00
-              MO Center=  1.5D-01,  2.9D+00,  9.1D-01, r^2= 3.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.821874  2 F  s                 10     -0.252306  2 F  s          
-    11      0.229772  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.051555D+00
-              MO Center=  2.3D-01, -8.4D-01,  2.0D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.505040  6 Cl s                 34      0.432463  6 Cl s          
-    26     -0.405781  6 Cl s                  6      0.304611  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.158421D-01
-              MO Center= -9.1D-02,  1.9D-01, -1.4D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.578607  1 C  s                 34     -0.322177  6 Cl s          
-    30     -0.278940  6 Cl s                 26      0.234693  6 Cl s          
-     2      0.193173  1 C  s                  1     -0.187591  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.075276D-01
-              MO Center= -1.6D-01,  8.0D-01, -1.3D-02, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.282132  1 C  pz                 9      0.240775  1 C  pz         
-    19      0.237576  3 H  s                  3      0.206637  1 C  px         
-     4      0.186817  1 C  py                 7      0.171646  1 C  px         
-     8      0.155176  1 C  py                23     -0.154979  5 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.040505D-01
-              MO Center= -2.4D-01,  5.2D-01, -4.5D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.310624  1 C  px                 5     -0.239729  1 C  pz         
-    21      0.240056  4 H  s                  7      0.238831  1 C  px         
-    23     -0.202315  5 H  s                  9     -0.189559  1 C  pz         
-    22      0.178157  4 H  s                 24     -0.152929  5 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.568384D-01
-              MO Center=  2.4D-01, -7.8D-01,  2.4D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.471640  6 Cl py                36      0.407742  6 Cl py         
-    28     -0.223498  6 Cl py                 8     -0.188253  1 C  py         
-     4     -0.162732  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.240512D-01
-              MO Center=  3.7D-01, -1.2D+00,  3.6D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.488734  6 Cl pz                37      0.459143  6 Cl pz         
-    31      0.264260  6 Cl px                35      0.248385  6 Cl px         
-    29     -0.228126  6 Cl pz                32      0.156483  6 Cl py         
-
- Vector   15  Occ=2.000000D+00  E=-4.220518D-01
-              MO Center=  3.6D-01, -1.3D+00,  3.3D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.501206  6 Cl px                35      0.471699  6 Cl px         
-    33     -0.289418  6 Cl pz                37     -0.272194  6 Cl pz         
-    27     -0.233722  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.578585D-01
-              MO Center=  1.5D-01,  2.9D+00,  9.1D-01, r^2= 4.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.565095  2 F  px                12      0.449629  2 F  px         
-    18     -0.298523  2 F  pz                14     -0.237700  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.561770D-01
-              MO Center=  1.5D-01,  2.8D+00,  9.1D-01, r^2= 5.6D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.534914  2 F  pz                14      0.423260  2 F  pz         
-    16      0.304065  2 F  px                12      0.241544  2 F  px         
-    17     -0.170557  2 F  py         
-
- Vector   18  Occ=2.000000D+00  E=-3.327786D-01
-              MO Center=  1.4D-01,  2.5D+00,  8.0D-01, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.551815  2 F  py                13      0.449164  2 F  py         
-     6      0.301169  1 C  s                 20     -0.260803  3 H  s          
-     9      0.202552  1 C  pz                18      0.179529  2 F  pz         
-    36     -0.150471  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 1.414944D-01
-              MO Center= -3.3D-02,  6.5D-02, -7.1D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.792898  1 C  py                36      0.569520  6 Cl py         
-     6     -0.477763  1 C  s                  4      0.359048  1 C  py         
-    34      0.306437  6 Cl s                 32      0.270487  6 Cl py         
-     7     -0.214677  1 C  px                 9     -0.199174  1 C  pz         
-    37     -0.173763  6 Cl pz                35     -0.167489  6 Cl px         
-
- Vector   20  Occ=0.000000D+00  E= 3.063273D-01
-              MO Center= -4.8D-01,  5.2D-01, -7.2D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.026652  1 C  s                 24     -1.386328  5 H  s          
-    22     -1.345031  4 H  s                  9     -0.628821  1 C  pz         
-     7     -0.377820  1 C  px                20     -0.224049  3 H  s          
-    30      0.154055  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.481550D-01
-              MO Center= -4.4D-01,  5.3D-01, -7.4D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.548810  4 H  s                 24     -1.510088  5 H  s          
-     7     -1.252140  1 C  px                 9      0.729477  1 C  pz         
-     3     -0.250285  1 C  px                 8     -0.162602  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.794429D-01
-              MO Center=  1.7D-01,  1.2D+00,  5.3D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.339753  3 H  s                  9     -1.090457  1 C  pz         
-     6     -1.083280  1 C  s                  8     -0.846309  1 C  py         
-     7     -0.520003  1 C  px                24     -0.362478  5 H  s          
-    15     -0.356839  2 F  s                 22     -0.344971  4 H  s          
-    17      0.333571  2 F  py                 5     -0.189572  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.318023D-01
-              MO Center=  4.8D-01, -1.7D+00,  4.6D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.702466  6 Cl s                 34     -1.657618  6 Cl s          
-    32     -0.447724  6 Cl py                26     -0.389031  6 Cl s          
-    36      0.323451  6 Cl py                 6     -0.177858  1 C  s          
-     8     -0.171039  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.104909D-01
-              MO Center=  3.0D-01, -1.0D+00,  2.9D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.932934  6 Cl pz                37     -0.829637  6 Cl pz         
-    32      0.489157  6 Cl py                36     -0.483690  6 Cl py         
-    31      0.413270  6 Cl px                35     -0.361027  6 Cl px         
-     9     -0.330562  1 C  pz                29     -0.271060  6 Cl pz         
-    19      0.267777  3 H  s                  8     -0.246030  1 C  py         
-
- Vector   25  Occ=0.000000D+00  E= 8.157829D-01
-              MO Center=  3.1D-01, -1.0D+00,  2.8D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.004368  6 Cl px                35     -0.912031  6 Cl px         
-    33     -0.521067  6 Cl pz                37      0.475492  6 Cl pz         
-     7     -0.364464  1 C  px                27     -0.291040  6 Cl px         
-    23     -0.220491  5 H  s                 21      0.215559  4 H  s          
-     3      0.203940  1 C  px                 9      0.191581  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.812886D-01
-              MO Center=  1.5D-01, -6.7D-01,  1.0D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.287511  6 Cl py                34      1.120693  6 Cl s          
-    32     -0.908174  6 Cl py                 8      0.865320  1 C  py         
-    30     -0.795347  6 Cl s                 37     -0.480979  6 Cl pz         
-    35     -0.442638  6 Cl px                33      0.364783  6 Cl pz         
-    31      0.329436  6 Cl px                 4     -0.325607  1 C  py         
-
- Vector   27  Occ=0.000000D+00  E= 9.520179D-01
-              MO Center= -2.8D-02,  3.3D-01, -7.6D-03, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.263340  1 C  px                 9     -0.676474  1 C  pz         
-     3     -0.648256  1 C  px                35     -0.576321  6 Cl px         
-    23      0.464719  5 H  s                 21     -0.446891  4 H  s          
-    31      0.418030  6 Cl px                 5      0.347893  1 C  pz         
-    37      0.315140  6 Cl pz                33     -0.230762  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.676698D-01
-              MO Center= -1.6D-01,  1.4D-01, -2.6D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.266878  1 C  pz                 5     -0.685718  1 C  pz         
-     7      0.617949  1 C  px                37     -0.584875  6 Cl pz         
-     8      0.541465  1 C  py                19     -0.429322  3 H  s          
-    33      0.423008  6 Cl pz                 3     -0.350131  1 C  px         
-    21      0.288656  4 H  s                 35     -0.285408  6 Cl px         
-
-
- center of mass
- --------------
- x =   0.35867217 y =   0.48026684 z =   0.71558699
-
- moments of inertia (a.u.)
- ------------------
-         841.333172254760          51.964809090337         -11.263743221836
-          51.964809090337          65.457279957852         -88.399793220971
-         -11.263743221836         -88.399793220971         813.250820491473
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.59   1.99  0.39  1.48  1.22  1.51
-    2 F    9     9.82   1.98  0.42  2.47  1.58  3.37
-    3 H    1     0.64   0.43  0.21
-    4 H    1     0.73   0.48  0.25
-    5 H    1     0.73   0.48  0.25
-    6 Cl  17    17.48   2.00  1.96  5.91  1.09  2.95  0.92  2.66
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.846650      0.000000     11.127664
-     1   0 1 0     -2.650566      0.000000     17.263107
-     1   0 0 1     -2.106935      0.000000     22.567147
-
-     2   2 0 0    -19.633301      0.000000     16.463745
-     2   1 1 0     -0.424352      0.000000    -20.210878
-     2   1 0 1     -0.729973      0.000000     14.155625
-     2   0 2 0    -47.841817      0.000000    391.251615
-     2   0 1 1     -7.296565      0.000000     51.759269
-     2   0 0 2    -22.164169      0.000000     42.436410
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.371332   1.135596  -0.456910   -0.002691   0.033097  -0.002531
-   2 F       0.285413   5.446202   1.733317   -0.001777   0.004540  -0.001084
-   3 H       0.272879   2.411190   0.954656   -0.002930  -0.021486  -0.012099
-   4 H       0.576650   1.194615  -2.244244    0.000988  -0.001748   0.002194
-   5 H      -2.365026   0.808946  -0.569712    0.003609  -0.000127   0.010628
-   6 Cl      0.723673  -2.528296   0.680474    0.002801  -0.014275   0.002891
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.39   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.40   |
-                 ----------------------------------------
- neb: finished bead                     7
- neb: final energy  -595.64565505087444     
- neb: running bead                     8
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.40818224    1.04848724   -0.54706069     2.000
-     2    0.45697955    5.52154414    2.05282290     1.720
-     3    0.15878730    2.47434154    0.78259931     1.300
-     4    0.53412527    1.07537685   -2.33755258     1.300
-     5   -2.39577057    0.68803264   -0.67156956     1.300
-     6    0.77631720   -2.33953099    0.81834159     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   187 )     187
-    2 (     28,   483 )     483
-    3 (      3,     5 )       5
-    4 (     14,   161 )     161
-    5 (     14,   154 )     154
-    6 (     25,   451 )     451
- number of -cosmo- surface points =      106
- molecular surface =     90.577 angstrom**2
- molecular volume  =     55.908 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     121.1s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     121.1s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 109 long, buffer is 106
-rtdb_seq_get: "cosmo:qrawe" is 109 long, buffer is 106
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.846D+04 #integrals = 1.758D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6506331697  5.32D-02  2.02D-02    118.9
-                 2     -595.6509058928  2.90D-03  2.42D-03    119.0
-                 3     -595.6509101627  6.20D-04  5.35D-04    119.1
-                 4     -595.6509106555  1.31D-04  1.13D-04    119.1
-                 5     -595.6509108404  2.61D-05  2.24D-05    119.2
-                 6     -595.6509109380  8.17D-06  7.20D-06    119.3
-                 7     -595.6509109468  2.38D-07  1.24D-07    119.4
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6509109468
- (electrostatic) solvation energy =       595.6509109468 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.650910946800
-      One-electron energy =  -1004.436972390246
-      Two-electron energy =    320.084369304593
- Nuclear repulsion energy =     82.251863560263
-             COSMO energy =      6.449828578589
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0689
-    2  -25.8172
-    3  -11.2198
-    4  -10.4607
-    5   -7.9243
-    6   -7.9214
-    7   -7.9213
-    8   -1.2434
-    9   -1.0691
-   10   -0.9135
-   11   -0.6040
-   12   -0.6038
-   13   -0.4713
-   14   -0.4305
-   15   -0.4284
-   16   -0.3525
-   17   -0.3520
-   18   -0.3322
-   19    0.1523
-   20    0.3081
-   21    0.3468
-   22    0.4797
-   23    0.7307
-   24    0.8092
-   25    0.8131
-   26    0.8708
-   27    0.9505
-   28    0.9685
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.243367D+00
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 3.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.824253  2 F  s                 10     -0.252759  2 F  s          
-    11      0.229955  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.069113D+00
-              MO Center=  2.4D-01, -7.7D-01,  2.3D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.505812  6 Cl s                 34      0.419699  6 Cl s          
-    26     -0.404276  6 Cl s                  6      0.313326  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.134545D-01
-              MO Center= -9.9D-02,  1.7D-01, -1.6D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.585167  1 C  s                 34     -0.329345  6 Cl s          
-    30     -0.285067  6 Cl s                 26      0.237713  6 Cl s          
-     2      0.187320  1 C  s                  1     -0.186362  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.039603D-01
-              MO Center= -3.9D-01,  4.9D-01, -2.8D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.360489  1 C  px                 7      0.291002  1 C  px         
-    23     -0.249940  5 H  s                 24     -0.182886  5 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.037584D-01
-              MO Center= -2.7D-02,  6.7D-01, -2.7D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.355718  1 C  pz                 9      0.300552  1 C  pz         
-    21     -0.216405  4 H  s                 19      0.203782  3 H  s          
-    22     -0.155065  4 H  s                  4      0.154173  1 C  py         
-
- Vector   13  Occ=2.000000D+00  E=-4.712975D-01
-              MO Center=  2.4D-01, -7.3D-01,  2.5D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.453180  6 Cl py                36      0.371235  6 Cl py         
-    28     -0.214119  6 Cl py                 8     -0.195816  1 C  py         
-     4     -0.178219  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.304504D-01
-              MO Center=  3.8D-01, -1.1D+00,  4.3D-01, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.469529  6 Cl pz                37      0.434476  6 Cl pz         
-    31      0.252190  6 Cl px                35      0.233709  6 Cl px         
-    32      0.226079  6 Cl py                29     -0.218295  6 Cl pz         
-    36      0.209767  6 Cl py         
-
- Vector   15  Occ=2.000000D+00  E=-4.283620D-01
-              MO Center=  3.7D-01, -1.1D+00,  3.8D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.500681  6 Cl px                35      0.463895  6 Cl px         
-    33     -0.294838  6 Cl pz                37     -0.273005  6 Cl pz         
-    27     -0.232550  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.525415D-01
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.638461  2 F  px                12      0.507011  2 F  px         
-
- Vector   17  Occ=2.000000D+00  E=-3.519783D-01
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.5D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.588880  2 F  pz                14      0.466714  2 F  pz         
-    17     -0.251514  2 F  py                13     -0.202626  2 F  py         
-
- Vector   18  Occ=2.000000D+00  E=-3.322344D-01
-              MO Center=  2.2D-01,  2.6D+00,  9.7D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.534432  2 F  py                13      0.436814  2 F  py         
-     6      0.313677  1 C  s                 20     -0.310747  3 H  s          
-    18      0.228583  2 F  pz                 9      0.191302  1 C  pz         
-    14      0.187308  2 F  pz                 8      0.151217  1 C  py         
-
- Vector   19  Occ=0.000000D+00  E= 1.523459D-01
-              MO Center= -9.5D-03, -3.9D-02, -5.4D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.789754  1 C  py                 6     -0.624904  1 C  s          
-    36      0.627131  6 Cl py                34      0.389858  6 Cl s          
-     4      0.325232  1 C  py                 9     -0.280635  1 C  pz         
-    32      0.272160  6 Cl py                 7     -0.262033  1 C  px         
-    37     -0.249154  6 Cl pz                35     -0.215650  6 Cl px         
-
- Vector   20  Occ=0.000000D+00  E= 3.080710D-01
-              MO Center= -5.0D-01,  4.6D-01, -7.7D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.003421  1 C  s                 24     -1.390038  5 H  s          
-    22     -1.353317  4 H  s                  9     -0.665031  1 C  pz         
-     7     -0.394055  1 C  px                20     -0.191099  3 H  s          
-    30      0.166703  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.468180D-01
-              MO Center= -4.6D-01,  4.6D-01, -7.9D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.545654  4 H  s                 24     -1.509313  5 H  s          
-     7     -1.256779  1 C  px                 9      0.729153  1 C  pz         
-     3     -0.247249  1 C  px                 8     -0.167279  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.797070D-01
-              MO Center=  9.1D-02,  1.2D+00,  4.1D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.219503  3 H  s                  6     -1.023753  1 C  s          
-     9     -0.998533  1 C  pz                 8     -0.900211  1 C  py         
-     7     -0.449179  1 C  px                24     -0.331770  5 H  s          
-    22     -0.328849  4 H  s                 15     -0.313777  2 F  s          
-    17      0.307755  2 F  py                 5     -0.183631  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.306632D-01
-              MO Center=  5.3D-01, -1.5D+00,  5.6D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.693690  6 Cl s                 34     -1.679375  6 Cl s          
-    32     -0.449563  6 Cl py                26     -0.382964  6 Cl s          
-    36      0.302016  6 Cl py                 8     -0.203853  1 C  py         
-    33      0.184323  6 Cl pz                31      0.165221  6 Cl px         
-     6     -0.163586  1 C  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.091796D-01
-              MO Center=  3.4D-01, -9.9D-01,  3.7D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.899074  6 Cl pz                37     -0.803791  6 Cl pz         
-    32      0.588576  6 Cl py                36     -0.581178  6 Cl py         
-    31      0.414007  6 Cl px                35     -0.363495  6 Cl px         
-    29     -0.260357  6 Cl pz                19      0.249109  3 H  s          
-     9     -0.246070  1 C  pz                 8     -0.240096  1 C  py         
-
- Vector   25  Occ=0.000000D+00  E= 8.131218D-01
-              MO Center=  3.4D-01, -1.0D+00,  3.5D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.002592  6 Cl px                35     -0.916908  6 Cl px         
-    33     -0.554852  6 Cl pz                37      0.511483  6 Cl pz         
-     7     -0.303287  1 C  px                27     -0.289712  6 Cl px         
-    21      0.207201  4 H  s                 23     -0.204031  5 H  s          
-     3      0.181017  1 C  px                 9      0.174574  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.708397D-01
-              MO Center=  1.8D-01, -6.7D-01,  1.7D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.276210  6 Cl py                34      1.244956  6 Cl s          
-     8      0.913156  1 C  py                32     -0.850094  6 Cl py         
-    30     -0.841309  6 Cl s                 37     -0.619740  6 Cl pz         
-    35     -0.527876  6 Cl px                33      0.441542  6 Cl pz         
-    31      0.374280  6 Cl px                 9     -0.334793  1 C  pz         
-
- Vector   27  Occ=0.000000D+00  E= 9.505125D-01
-              MO Center= -5.0D-02,  3.5D-01, -5.5D-02, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.286979  1 C  px                 9     -0.668195  1 C  pz         
-     3     -0.663793  1 C  px                35     -0.570841  6 Cl px         
-    23      0.477007  5 H  s                 21     -0.450389  4 H  s          
-    31      0.384291  6 Cl px                 5      0.339277  1 C  pz         
-    37      0.304764  6 Cl pz                33     -0.207399  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.684699D-01
-              MO Center= -1.9D-01,  1.6D-01, -3.1D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.272631  1 C  pz                 5     -0.686867  1 C  pz         
-     8      0.645110  1 C  py                 7      0.573519  1 C  px         
-    37     -0.540001  6 Cl pz                19     -0.437055  3 H  s          
-    33      0.357522  6 Cl pz                 3     -0.324608  1 C  px         
-    21      0.309998  4 H  s                 36     -0.292677  6 Cl py         
-
-
- center of mass
- --------------
- x =   0.42345446 y =   0.57895542 z =   0.85240648
-
- moments of inertia (a.u.)
- ------------------
-         832.011667376018          38.309631073699         -18.303291722544
-          38.309631073699          84.288414817255        -106.415199317124
-         -18.303291722544        -106.415199317124         789.259246815574
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.66   1.99  0.38  1.50  1.23  1.56
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.38
-    3 H    1     0.67   0.43  0.24
-    4 H    1     0.73   0.48  0.25
-    5 H    1     0.73   0.48  0.25
-    6 Cl  17    17.39   2.00  1.96  5.91  1.10  2.96  0.91  2.56
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.976361      0.000000     13.158257
-     1   0 1 0     -3.179570      0.000000     20.450545
-     1   0 0 1     -2.452746      0.000000     26.878326
-
-     2   2 0 0    -19.701647      0.000000     19.174732
-     2   1 1 0     -1.401362      0.000000    -11.415545
-     2   1 0 1     -1.148071      0.000000     21.067308
-     2   0 2 0    -48.183523      0.000000    381.783080
-     2   0 1 1     -9.092524      0.000000     64.984756
-     2   0 0 2    -23.247240      0.000000     57.634619
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.408182   1.048487  -0.547061    0.004578   0.028108  -0.008843
-   2 F       0.456980   5.521544   2.052823   -0.000558   0.008620   0.000821
-   3 H       0.158787   2.474342   0.782599   -0.000995  -0.017064  -0.006554
-   4 H       0.534125   1.075377  -2.337553    0.000483  -0.001454   0.002659
-   5 H      -2.395771   0.688033  -0.671570    0.002257  -0.002433   0.002151
-   6 Cl      0.776317  -2.339531   0.818342   -0.005765  -0.015777   0.009766
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     8
- neb: final energy  -595.65091094680008     
- neb: running bead                     9
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.44700153    0.97012853   -0.62255251     2.000
-     2    0.62221535    5.60604939    2.36229674     1.720
-     3    0.05697046    2.51225231    0.61591401     1.300
-     4    0.48875026    0.95800067   -2.42909179     1.300
-     5   -2.43512868    0.57860877   -0.77577320     1.300
-     6    0.83645065   -2.15678823    0.94678770     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   189 )     189
-    2 (     29,   500 )     500
-    3 (      0,     0 )       0
-    4 (     14,   164 )     164
-    5 (     14,   156 )     156
-    6 (     26,   444 )     444
- number of -cosmo- surface points =      105
- molecular surface =     91.144 angstrom**2
- molecular volume  =     56.185 angstrom**3
- G(cav/disp)       =      1.316 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     122.2s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     122.2s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 105
-rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 105
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.810D+04 #integrals = 1.731D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6511483153  2.75D-02  8.55D-03    120.0
-                 2     -595.6512240040  1.52D-03  1.24D-03    120.1
-                 3     -595.6512261422  3.12D-04  2.64D-04    120.1
-                 4     -595.6512266760  6.50D-05  5.63D-05    120.2
-                 5     -595.6512266002  8.37D-06  6.40D-06    120.3
-                 6     -595.6512266211  1.20D-06  8.85D-07    120.4
-                 7     -595.6512266734  2.06D-07  9.65D-08    120.4
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6512266734
- (electrostatic) solvation energy =       595.6512266734 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.651226673377
-      One-electron energy =  -1004.320620299855
-      Two-electron energy =    319.996641722110
- Nuclear repulsion energy =     82.253871552976
-             COSMO energy =      6.418880351392
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0759
-    2  -25.8077
-    3  -11.2211
-    4  -10.4686
-    5   -7.9323
-    6   -7.9290
-    7   -7.9290
-    8   -1.2332
-    9   -1.0835
-   10   -0.9115
-   11   -0.6035
-   12   -0.6022
-   13   -0.4844
-   14   -0.4339
-   15   -0.4325
-   16   -0.3440
-   17   -0.3438
-   18   -0.3275
-   19    0.1633
-   20    0.3080
-   21    0.3429
-   22    0.4580
-   23    0.7300
-   24    0.8088
-   25    0.8102
-   26    0.8645
-   27    0.9516
-   28    0.9700
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.233198D+00
-              MO Center=  3.3D-01,  3.0D+00,  1.2D+00, r^2= 3.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.828197  2 F  s                 10     -0.253259  2 F  s          
-    11      0.229734  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.083498D+00
-              MO Center=  2.5D-01, -6.9D-01,  2.7D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.505913  6 Cl s                 34      0.407996  6 Cl s          
-    26     -0.402621  6 Cl s                  6      0.319191  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.115166D-01
-              MO Center= -1.1D-01,  1.5D-01, -1.8D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.587587  1 C  s                 34     -0.336590  6 Cl s          
-    30     -0.290044  6 Cl s                 26      0.240421  6 Cl s          
-     1     -0.184976  1 C  s                  2      0.183272  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.034830D-01
-              MO Center= -2.6D-01,  6.1D-01, -1.2D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.231072  1 C  px                 4      0.227370  1 C  py         
-    19      0.224258  3 H  s                  5      0.213904  1 C  pz         
-     8      0.201386  1 C  py                 7      0.194219  1 C  px         
-     9      0.190207  1 C  pz                23     -0.181190  5 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.022137D-01
-              MO Center= -1.9D-01,  4.0D-01, -5.0D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.272010  1 C  px                 5     -0.268319  1 C  pz         
-    21      0.241859  4 H  s                  9     -0.224049  1 C  pz         
-     7      0.218925  1 C  px                22      0.177234  4 H  s          
-    23     -0.166491  5 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.844454D-01
-              MO Center=  2.5D-01, -6.6D-01,  2.7D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.423666  6 Cl py                36      0.328484  6 Cl py         
-     8     -0.201864  1 C  py                28     -0.199622  6 Cl py         
-    33     -0.190742  6 Cl pz                 4     -0.189286  1 C  py         
-    31     -0.161359  6 Cl px         
-
- Vector   14  Occ=2.000000D+00  E=-4.338784D-01
-              MO Center=  4.0D-01, -9.6D-01,  4.8D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.429187  6 Cl pz                37      0.393396  6 Cl pz         
-    32      0.294238  6 Cl py                36      0.269660  6 Cl py         
-    31      0.257204  6 Cl px                35      0.236113  6 Cl px         
-    29     -0.198899  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.325250D-01
-              MO Center=  3.9D-01, -1.0D+00,  4.2D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.485774  6 Cl px                35      0.446349  6 Cl px         
-    33     -0.319095  6 Cl pz                37     -0.292814  6 Cl pz         
-    27     -0.225035  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.439757D-01
-              MO Center=  3.3D-01,  3.0D+00,  1.2D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.634717  2 F  px                12      0.503391  2 F  px         
-
- Vector   17  Occ=2.000000D+00  E=-3.437855D-01
-              MO Center=  3.3D-01,  3.0D+00,  1.2D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.554936  2 F  pz                14      0.439887  2 F  pz         
-    17     -0.322424  2 F  py                13     -0.256460  2 F  py         
-
- Vector   18  Occ=2.000000D+00  E=-3.274737D-01
-              MO Center=  3.0D-01,  2.8D+00,  1.1D+00, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.511934  2 F  py                13      0.415646  2 F  py         
-    20     -0.329951  3 H  s                  6      0.301310  1 C  s          
-    18      0.289111  2 F  pz                14      0.235138  2 F  pz         
-     8      0.173249  1 C  py                 9      0.163984  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.632594D-01
-              MO Center=  1.1D-02, -1.0D-01, -2.9D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.771144  1 C  s                  8     -0.772136  1 C  py         
-    36     -0.657413  6 Cl py                34     -0.463767  6 Cl s          
-     9      0.351117  1 C  pz                37      0.327552  6 Cl pz         
-     4     -0.297700  1 C  py                 7      0.297463  1 C  px         
-    35      0.268054  6 Cl px                32     -0.264416  6 Cl py         
-
- Vector   20  Occ=0.000000D+00  E= 3.079981D-01
-              MO Center= -5.1D-01,  4.0D-01, -8.2D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.970524  1 C  s                 24     -1.376046  5 H  s          
-    22     -1.352079  4 H  s                  9     -0.693664  1 C  pz         
-     7     -0.399624  1 C  px                20     -0.194865  3 H  s          
-    30      0.176571  6 Cl s                  5     -0.153131  1 C  pz         
-
- Vector   21  Occ=0.000000D+00  E= 3.428910D-01
-              MO Center= -4.9D-01,  4.0D-01, -8.2D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.515871  4 H  s                 24     -1.498150  5 H  s          
-     7     -1.249426  1 C  px                 9      0.714142  1 C  pz         
-     3     -0.247255  1 C  px                 8     -0.160863  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.580242D-01
-              MO Center=  3.0D-02,  1.3D+00,  3.2D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.100864  3 H  s                  6     -0.947875  1 C  s          
-     8     -0.932107  1 C  py                 9     -0.915417  1 C  pz         
-     7     -0.402515  1 C  px                24     -0.338995  5 H  s          
-    22     -0.329630  4 H  s                 17      0.249539  2 F  py         
-    15     -0.239308  2 F  s                  4     -0.182752  1 C  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.300006D-01
+ Vector   23  Occ=0.000000D+00  E= 7.280520D-01
               MO Center=  5.6D-01, -1.4D+00,  6.5D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34     -1.709423  6 Cl s                 30      1.693849  6 Cl s          
-    32     -0.435049  6 Cl py                26     -0.379447  6 Cl s          
-    36      0.268522  6 Cl py                 8     -0.224610  1 C  py         
-    33      0.224188  6 Cl pz                31      0.183238  6 Cl px         
+    30      1.694561  6 Cl s                 34     -1.693407  6 Cl s          
+    32     -0.429001  6 Cl py                26     -0.381523  6 Cl s          
+    36      0.278937  6 Cl py                33      0.222080  6 Cl pz         
+     8     -0.213584  1 C  py                31      0.177958  6 Cl px         
+     6     -0.157027  1 C  s          
 
- Vector   24  Occ=0.000000D+00  E= 8.088289D-01
-              MO Center=  3.8D-01, -9.5D-01,  4.3D-01, r^2= 2.3D+00
+ Vector   24  Occ=0.000000D+00  E= 8.065036D-01
+              MO Center=  3.6D-01, -9.3D-01,  4.1D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.827212  6 Cl pz                37     -0.746333  6 Cl pz         
-    32      0.680515  6 Cl py                36     -0.663257  6 Cl py         
-    31      0.464133  6 Cl px                35     -0.414416  6 Cl px         
-    29     -0.238800  6 Cl pz                19      0.228667  3 H  s          
-     8     -0.217849  1 C  py                28     -0.195782  6 Cl py         
+    33      0.895810  6 Cl pz                37     -0.801947  6 Cl pz         
+    32      0.652583  6 Cl py                36     -0.630019  6 Cl py         
+    31      0.316441  6 Cl px                35     -0.275603  6 Cl px         
+     8     -0.259564  1 C  py                 9     -0.258634  1 C  pz         
+    29     -0.259047  6 Cl pz                19      0.248090  3 H  s          
 
- Vector   25  Occ=0.000000D+00  E= 8.101860D-01
-              MO Center=  3.7D-01, -9.6D-01,  4.2D-01, r^2= 2.3D+00
+ Vector   25  Occ=0.000000D+00  E= 8.089072D-01
+              MO Center=  3.7D-01, -9.4D-01,  4.0D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.981589  6 Cl px                35     -0.907276  6 Cl px         
-    33     -0.621429  6 Cl pz                37      0.573099  6 Cl pz         
-    27     -0.283010  6 Cl px                 7     -0.249597  1 C  px         
-    21      0.201836  4 H  s                 23     -0.189645  5 H  s          
-    29      0.179189  6 Cl pz                 3      0.161798  1 C  px         
+    31      1.031595  6 Cl px                35     -0.946757  6 Cl px         
+    33     -0.492599  6 Cl pz                37      0.454099  6 Cl pz         
+     7     -0.299332  1 C  px                27     -0.297783  6 Cl px         
+    23     -0.210702  5 H  s                 21      0.195522  4 H  s          
+     3      0.182980  1 C  px                32      0.178049  6 Cl py         
 
- Vector   26  Occ=0.000000D+00  E= 8.645126D-01
-              MO Center=  2.4D-01, -6.9D-01,  2.5D-01, r^2= 3.0D+00
+ Vector   26  Occ=0.000000D+00  E= 8.647880D-01
+              MO Center=  2.1D-01, -6.3D-01,  2.1D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.336023  6 Cl s                 36      1.264400  6 Cl py         
-     8      0.896647  1 C  py                30     -0.873866  6 Cl s          
-    32     -0.818088  6 Cl py                37     -0.747736  6 Cl pz         
-    35     -0.582466  6 Cl px                33      0.511841  6 Cl pz         
-    31      0.392817  6 Cl px                 9     -0.385288  1 C  pz         
+    34      1.277920  6 Cl s                 36      1.224114  6 Cl py         
+     8      0.914244  1 C  py                30     -0.844804  6 Cl s          
+    32     -0.802166  6 Cl py                37     -0.735591  6 Cl pz         
+    35     -0.569044  6 Cl px                33      0.511817  6 Cl pz         
+    31      0.389129  6 Cl px                 9     -0.367080  1 C  pz         
 
- Vector   27  Occ=0.000000D+00  E= 9.516353D-01
-              MO Center= -8.5D-02,  3.6D-01, -9.2D-02, r^2= 2.6D+00
+ Vector   27  Occ=0.000000D+00  E= 9.451338D-01
+              MO Center= -8.2D-02,  3.5D-01, -8.5D-02, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.269190  1 C  px                 9     -0.709098  1 C  pz         
-     3     -0.660973  1 C  px                35     -0.562278  6 Cl px         
-    23      0.472053  5 H  s                 21     -0.466143  4 H  s          
-     5      0.368541  1 C  pz                31      0.355521  6 Cl px         
-    37      0.312694  6 Cl pz                33     -0.198646  6 Cl pz         
+     7      1.268087  1 C  px                 9     -0.713722  1 C  pz         
+     3     -0.653599  1 C  px                35     -0.569164  6 Cl px         
+    23      0.465104  5 H  s                 21     -0.461287  4 H  s          
+    31      0.373934  6 Cl px                 5      0.368305  1 C  pz         
+    37      0.322550  6 Cl pz                33     -0.213913  6 Cl pz         
 
- Vector   28  Occ=0.000000D+00  E= 9.700444D-01
-              MO Center= -1.9D-01,  1.6D-01, -3.3D-01, r^2= 2.5D+00
+ Vector   28  Occ=0.000000D+00  E= 9.560955D-01
+              MO Center= -1.8D-01,  1.4D-01, -3.1D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.232782  1 C  pz                 8      0.775320  1 C  py         
-     5     -0.651025  1 C  pz                 7      0.593503  1 C  px         
-    37     -0.474064  6 Cl pz                19     -0.466117  3 H  s          
-    36     -0.375491  6 Cl py                 4     -0.356329  1 C  py         
-     3     -0.318684  1 C  px                21      0.292481  4 H  s          
+     9      1.219461  1 C  pz                 8      0.792514  1 C  py         
+     5     -0.617196  1 C  pz                 7      0.591239  1 C  px         
+    19     -0.480219  3 H  s                 37     -0.475889  6 Cl pz         
+    36     -0.428010  6 Cl py                 4     -0.370448  1 C  py         
+    33      0.305823  6 Cl pz                 3     -0.302556  1 C  px         
 
 
  center of mass
  --------------
- x =   0.48995865 y =   0.67846295 z =   0.98430761
+ x =   0.48868309 y =   0.68070333 z =   0.98423835
 
  moments of inertia (a.u.)
  ------------------
-         829.013026196427          25.757279078220         -26.428177567330
-          25.757279078220         105.987106446894        -125.632770393462
-         -26.428177567330        -125.632770393462         770.780578283148
+         841.262132207342          26.508657557571         -26.763537877628
+          26.508657557571         106.844829571488        -125.990589320766
+         -26.763537877628        -125.990589320766         782.677415995412
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.70   1.99  0.37  1.51  1.24  1.59
+    1 C    6     6.67   1.99  0.38  1.52  1.23  1.56
     2 F    9     9.85   1.98  0.42  2.47  1.58  3.39
-    3 H    1     0.69   0.43  0.26
-    4 H    1     0.72   0.47  0.25
-    5 H    1     0.73   0.47  0.25
-    6 Cl  17    17.32   2.00  1.96  5.91  1.10  2.97  0.89  2.48
+    3 H    1     0.70   0.45  0.25
+    4 H    1     0.72   0.47  0.24
+    5 H    1     0.72   0.47  0.25
+    6 Cl  17    17.34   2.00  1.96  5.91  1.10  2.97  0.90  2.51
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -54943,19 +50545,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -1.122017      0.000000     15.248182
-     1   0 1 0     -3.620819      0.000000     23.658678
-     1   0 0 1     -2.802565      0.000000     31.031796
+     1   1 0 0     -1.154063      0.000000     15.209044
+     1   0 1 0     -3.630584      0.000000     23.709099
+     1   0 0 1     -2.862303      0.000000     31.030649
 
-     2   2 0 0    -19.816922      0.000000     22.749249
-     2   1 1 0     -2.362061      0.000000     -2.674801
-     2   1 0 1     -1.620673      0.000000     29.098385
-     2   0 2 0    -48.965760      0.000000    375.140472
-     2   0 1 1    -10.960938      0.000000     79.621675
-     2   0 0 2    -24.468922      0.000000     74.670022
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -19.770863      0.000000     22.829428
+     2   1 1 0     -2.375128      0.000000     -3.031631
+     2   1 0 1     -1.635696      0.000000     29.206980
+     2   0 2 0    -49.572361      0.000000    380.713938
+     2   0 1 1    -11.110204      0.000000     79.823858
+     2   0 0 2    -24.468466      0.000000     74.936034
 
                               NWChem Gradients Module
                               -----------------------
@@ -54972,46 +50571,67 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.447002   0.970129  -0.622553   -0.001606   0.007500  -0.000368
-   2 F       0.622215   5.606049   2.362297    0.001675   0.010700   0.004795
-   3 H       0.056970   2.512252   0.615914   -0.001418  -0.011250  -0.005601
-   4 H       0.488750   0.958001  -2.429092    0.001128  -0.001573  -0.001501
-   5 H      -2.435129   0.578609  -0.775773   -0.000687  -0.002247  -0.000073
-   6 Cl      0.836451  -2.156788   0.946788    0.000908  -0.003130   0.002748
+   1 C      -0.457639   0.999125  -0.636172    0.000122   0.027822   0.006439
+   2 F       0.621330   5.642230   2.365092    0.000189   0.008539   0.002677
+   3 H       0.060536   2.471768   0.610731   -0.004000  -0.023298  -0.012749
+   4 H       0.493305   0.959204  -2.423397    0.000379  -0.002677   0.001504
+   5 H      -2.433047   0.576715  -0.768246    0.001958  -0.003088   0.000946
+   6 Cl      0.837771  -2.180789   0.949575    0.001353  -0.007298   0.001183
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
+                 |  CPU   |       0.00   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
+                 |  WALL  |       0.00   |       0.01   |
                  ----------------------------------------
- neb: finished bead                     9
- neb: final energy  -595.65122667337721     
- neb: sum0a,sum0b,sum0,sum0_old=   2.4984858511895667E-002   710.12682061559269        710.12682061559269        2.4984858511895667E-002                    1 F   5.0000000000000010E-002
- neb: sum,sum0,sum0_old=  0.22270503022088445        710.12682061559269        2.4984858511895667E-002
- neb: |<s|s>|,<g|s>=   1.5806599416666338E-002  0.22270503022088445     
- neb: taking fixed point step, running internal beads
- neb: running bead                     2
+ string: finished bead   1 energy=       -595.651157
+ string: running bead                     2
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.46648747    1.03916159   -0.65786925     2.000
+     2    0.24347972    4.60798955    1.68057410     1.720
+     3    0.03217427    2.04990467    0.43384610     1.300
+     4    0.51927524    0.95474190   -2.33819894     1.300
+     5   -2.25849869    0.61477389   -0.47979948     1.300
+     6    0.52892814   -1.50759795    0.63662597     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     16,     0 )       0
+    2 (     25,     0 )       0
+    3 (      2,     0 )       0
+    4 (     14,     0 )       0
+    5 (     13,     0 )       0
+    6 (     24,     0 )       0
+ number of -cosmo- surface points =       94
+ molecular surface =     90.446 angstrom**2
+ molecular volume  =     56.090 angstrom**3
+ G(cav/disp)       =      1.312 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -55020,31 +50640,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.28994717    2.21613804   -0.07146289     2.000
-     2   -0.48862100    4.96643947    0.28162814     1.720
-     3    0.73839903    1.82295856    1.57295676     1.300
-     4    0.74046854    1.68032495   -1.75903438     1.300
-     5   -2.10670523    1.27197923   -0.08451669     1.300
-     6    0.52866236   -3.48958882    0.15801003     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   175 )     175
-    2 (     24,   361 )     361
-    3 (      9,   134 )     134
-    4 (     10,   142 )     142
-    5 (     14,   135 )     135
-    6 (     28,   508 )     508
- number of -cosmo- surface points =      105
- molecular surface =     90.271 angstrom**2
- molecular volume  =     55.740 angstrom**3
- G(cav/disp)       =      1.311 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -55080,7 +50675,3184 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at     123.3s
+ Forming initial guess at     105.8s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     105.8s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -594.8079961276  2.33D+00  5.85D-01    105.8
+                 2     -595.3000760822  1.47D+00  5.89D-01    105.9
+                 3     -595.4198950730  1.37D+00  5.20D-01    106.0
+                 4     -595.4600668075  2.99D-01  1.06D-01    106.2
+                 5     -595.4658264372  1.57D-01  6.37D-02    106.2
+                 6     -595.4664514248  7.84D-03  2.55D-03    106.3
+                 7     -595.4664598705  4.57D-04  3.13D-04    106.5
+                 8     -595.4664599114  6.71D-05  4.83D-05    106.7
+                 9     -595.4664599139  1.04D-05  7.48D-06    106.9
+                10     -595.4664599106  1.63D-06  1.16D-06    107.0
+                11     -595.4664599147  2.57D-07  1.75D-07    107.1
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.4664599147
+ (electrostatic) solvation energy =       595.4664599147 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.466459914663
+      One-electron energy =  -1044.756770030681
+      Two-electron energy =    340.158143663547
+ Nuclear repulsion energy =    102.253939226309
+             COSMO energy =      6.878227226163
+
+        Time for solution =      1.3s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0588
+    2  -25.8031
+    3  -11.1130
+    4  -10.4634
+    5   -7.9280
+    6   -7.9223
+    7   -7.9222
+    8   -1.2475
+    9   -1.1993
+   10   -0.8859
+   11   -0.6669
+   12   -0.6561
+   13   -0.5189
+   14   -0.4216
+   15   -0.4125
+   16   -0.3452
+   17   -0.3442
+   18   -0.3114
+   19    0.2987
+   20    0.3339
+   21    0.3714
+   22    0.5553
+   23    0.7652
+   24    0.8200
+   25    0.8295
+   26    0.8511
+   27    0.9227
+   28    0.9781
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.247468D+00
+              MO Center=  1.1D-01,  2.2D+00,  7.9D-01, r^2= 9.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.773078  2 F  s                 10     -0.238032  2 F  s          
+    11      0.216135  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.199322D+00
+              MO Center=  5.3D-02,  2.2D-02,  1.3D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.461377  1 C  s                 30      0.432012  6 Cl s          
+    26     -0.341642  6 Cl s                 34      0.248723  6 Cl s          
+    15     -0.245731  2 F  s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.859267D-01
+              MO Center= -1.5D-02,  1.7D-02,  1.8D-02, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.572756  1 C  s                 34     -0.479760  6 Cl s          
+    30     -0.381218  6 Cl s                 26      0.306486  6 Cl s          
+     1     -0.167310  1 C  s                  2      0.158252  1 C  s          
+    19      0.157666  3 H  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.669208D-01
+              MO Center= -2.1D-01,  4.8D-01, -1.4D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.246327  1 C  pz                 4      0.227275  1 C  py         
+    19      0.225070  3 H  s                  9      0.199146  1 C  pz         
+     3      0.197911  1 C  px                 8      0.185445  1 C  py         
+    23     -0.157402  5 H  s                 33      0.154090  6 Cl pz         
+     7      0.150698  1 C  px         
+
+ Vector   12  Occ=2.000000D+00  E=-6.561268D-01
+              MO Center= -1.5D-01,  3.0D-01, -4.3D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.279623  1 C  px                 5     -0.228978  1 C  pz         
+     7      0.222023  1 C  px                21      0.220670  4 H  s          
+     9     -0.190334  1 C  pz                23     -0.179892  5 H  s          
+    31      0.173291  6 Cl px         
+
+ Vector   13  Occ=2.000000D+00  E=-5.189285D-01
+              MO Center=  7.1D-02, -2.5D-01,  7.7D-02, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.447456  6 Cl py                34     -0.261310  6 Cl s          
+    36      0.254108  6 Cl py                 4     -0.240643  1 C  py         
+    28     -0.206980  6 Cl py                 8     -0.196680  1 C  py         
+    33     -0.176983  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.216372D-01
+              MO Center=  2.2D-01, -3.7D-01,  3.1D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.465386  6 Cl pz                37      0.432215  6 Cl pz         
+    32      0.248120  6 Cl py                36      0.242322  6 Cl py         
+    29     -0.214109  6 Cl pz                31      0.175979  6 Cl px         
+    35      0.162231  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-4.124532D-01
+              MO Center=  1.8D-01, -5.9D-01,  2.0D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.514857  6 Cl px                35      0.492290  6 Cl px         
+    27     -0.236767  6 Cl px                33     -0.229743  6 Cl pz         
+    37     -0.220511  6 Cl pz                 3     -0.159610  1 C  px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.451541D-01
+              MO Center=  1.3D-01,  2.4D+00,  8.8D-01, r^2= 4.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.538447  2 F  px                12      0.424464  2 F  px         
+    18     -0.327403  2 F  pz                14     -0.258321  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.441668D-01
+              MO Center=  1.3D-01,  2.4D+00,  8.8D-01, r^2= 5.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.451209  2 F  pz                14      0.350951  2 F  pz         
+    16      0.342843  2 F  px                17     -0.293639  2 F  py         
+    12      0.269754  2 F  px                13     -0.242241  2 F  py         
+    20      0.235257  3 H  s                  6     -0.155461  1 C  s          
+
+ Vector   18  Occ=2.000000D+00  E=-3.113655D-01
+              MO Center=  1.1D-01,  2.0D+00,  7.2D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.487330  2 F  py                13      0.399112  2 F  py         
+     6      0.386722  1 C  s                 20     -0.316249  3 H  s          
+    18      0.295921  2 F  pz                14      0.240727  2 F  pz         
+     9      0.204424  1 C  pz                 4      0.160243  1 C  py         
+    36     -0.159077  6 Cl py                 8      0.157854  1 C  py         
+
+ Vector   19  Occ=0.000000D+00  E= 2.986703D-01
+              MO Center= -7.0D-02, -1.1D-01, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.348428  1 C  s                 34     -1.242319  6 Cl s          
+     8     -1.091221  1 C  py                36     -1.078922  6 Cl py         
+    24     -0.736645  5 H  s                 22     -0.731653  4 H  s          
+    37      0.608839  6 Cl pz                35      0.429056  6 Cl px         
+     4     -0.246727  1 C  py                 7      0.212456  1 C  px         
+
+ Vector   20  Occ=0.000000D+00  E= 3.338884D-01
+              MO Center= -1.9D-01,  3.6D-01, -6.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.385898  4 H  s                  6     -1.159296  1 C  s          
+    24      1.047473  5 H  s                  9      0.952334  1 C  pz         
+    36     -0.556561  6 Cl py                34     -0.455293  6 Cl s          
+     8     -0.440878  1 C  py                 7      0.432309  1 C  px         
+    30     -0.279932  6 Cl s                  5      0.199967  1 C  pz         
+
+ Vector   21  Occ=0.000000D+00  E= 3.713674D-01
+              MO Center= -6.5D-01,  3.3D-01, -6.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      2.003815  5 H  s                 22     -1.572452  4 H  s          
+     7      1.499290  1 C  px                 9     -0.857226  1 C  pz         
+     6     -0.396467  1 C  s                  3      0.236492  1 C  px         
+
+ Vector   22  Occ=0.000000D+00  E= 5.553118D-01
+              MO Center=  9.9D-02,  6.6D-01,  2.8D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      3.537915  3 H  s                  6     -2.347978  1 C  s          
+     9     -1.535009  1 C  pz                 8     -1.264707  1 C  py         
+     7     -0.801529  1 C  px                34      0.668123  6 Cl s          
+    30     -0.611036  6 Cl s                 24     -0.514549  5 H  s          
+    15     -0.506109  2 F  s                 22     -0.401233  4 H  s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.652395D-01
+              MO Center=  3.9D-01, -1.2D+00,  4.1D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.400180  6 Cl s                 30     -1.242979  6 Cl s          
+    32      0.785671  6 Cl py                36     -0.598930  6 Cl py         
+     8      0.567048  1 C  py                20     -0.544496  3 H  s          
+     6      0.498358  1 C  s                 31     -0.282255  6 Cl px         
+    26      0.279183  6 Cl s                 33     -0.272896  6 Cl pz         
+
+ Vector   24  Occ=0.000000D+00  E= 8.199789D-01
+              MO Center=  1.3D-01, -7.9D-01,  1.2D-02, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      1.137637  6 Cl pz                33     -1.027067  6 Cl pz         
+    34     -0.857989  6 Cl s                 30      0.597686  6 Cl s          
+    35      0.532131  6 Cl px                31     -0.433306  6 Cl px         
+    22      0.312505  4 H  s                 24      0.303654  5 H  s          
+    29      0.287931  6 Cl pz                32     -0.250405  6 Cl py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.294631D-01
+              MO Center=  3.1D-01, -8.3D-01,  3.6D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35     -1.122372  6 Cl px                31      1.089678  6 Cl px         
+    37      0.573597  6 Cl pz                33     -0.532148  6 Cl pz         
+    27     -0.308701  6 Cl px                24     -0.304945  5 H  s          
+    22      0.232041  4 H  s                 32      0.217117  6 Cl py         
+    36     -0.205351  6 Cl py                29      0.150307  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.511079D-01
+              MO Center= -3.0D-01,  1.2D-01, -3.3D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.387296  6 Cl s                 20     -1.148105  3 H  s          
+    30     -0.989160  6 Cl s                  8      0.898438  1 C  py         
+    36      0.823517  6 Cl py                 9      0.782978  1 C  pz         
+     7      0.686327  1 C  px                32     -0.522467  6 Cl py         
+    35     -0.490548  6 Cl px                23      0.428911  5 H  s          
+
+ Vector   27  Occ=0.000000D+00  E= 9.226825D-01
+              MO Center=  2.2D-01,  5.4D-01,  2.8D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.643801  3 H  s                 34     -1.237081  6 Cl s          
+    36     -1.057233  6 Cl py                30      0.845344  6 Cl s          
+    32      0.493788  6 Cl py                 4     -0.443160  1 C  py         
+     7      0.445263  1 C  px                19     -0.403681  3 H  s          
+     6     -0.375028  1 C  s                 15     -0.361145  2 F  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.781415D-01
+              MO Center= -2.1D-01,  6.8D-01, -1.5D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.321408  1 C  px                 9     -1.284294  1 C  pz         
+    21     -0.603447  4 H  s                  5      0.549060  1 C  pz         
+     3     -0.480282  1 C  px                24      0.439511  5 H  s          
+    23      0.422075  5 H  s                 22     -0.362933  4 H  s          
+    37      0.244309  6 Cl pz                35     -0.210710  6 Cl px         
+
+
+ center of mass
+ --------------
+ x =   0.22906670 y =   0.73840569 z =   0.63621679
+
+ moments of inertia (a.u.)
+ ------------------
+         514.788969697590          24.888907579931         -13.059632784954
+          24.888907579931          66.344153251532         -71.297343795230
+         -13.059632784954         -71.297343795230         479.073089260064
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.97   1.99  0.39  1.84  1.26  1.48
+    2 F    9     9.83   1.98  0.42  2.48  1.56  3.38
+    3 H    1     0.59   0.56  0.03
+    4 H    1     0.77   0.50  0.27
+    5 H    1     0.76   0.52  0.23
+    6 Cl  17    17.09   2.00  1.96  5.91  1.11  3.11  0.86  2.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.536420      0.000000      6.677122
+     1   0 1 0     -3.129611      0.000000     25.697131
+     1   0 0 1     -1.836020      0.000000     19.616441
+
+     2   2 0 0    -19.109845      0.000000     11.966708
+     2   1 1 0     -0.411509      0.000000     -7.193692
+     2   1 0 1     -0.963424      0.000000     11.131814
+     2   0 2 0    -39.026279      0.000000    241.711315
+     2   0 1 1     -6.121040      0.000000     47.640622
+     2   0 0 2    -21.842853      0.000000     40.791294
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.466487   1.039162  -0.657869    0.088615   0.163188   0.280226
+   2 F       0.243480   4.607990   1.680574   -0.007487  -0.045350  -0.029460
+   3 H       0.032174   2.049905   0.433846   -0.102499  -0.284135  -0.223538
+   4 H       0.519275   0.954742  -2.338199    0.008925  -0.031500   0.047443
+   5 H      -2.258499   0.614774  -0.479799    0.106067  -0.024355   0.031515
+   6 Cl      0.528928  -1.507598   0.636626   -0.093621   0.222152  -0.106185
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   2 energy=       -595.466460
+ string: running bead                     3
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.47596039    1.07925498   -0.68478670     2.000
+     2   -0.14090355    3.56328676    1.04180075     1.720
+     3    0.02139873    1.65231829    0.27248546     1.300
+     4    0.53539008    0.94924269   -2.27063233     1.300
+     5   -2.05485479    0.65905277   -0.18057890     1.300
+     6    0.22647891   -0.84184152    0.33195941     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     15,     0 )       0
+    2 (     23,     0 )       0
+    3 (      0,     0 )       0
+    4 (     12,     0 )       0
+    5 (      9,     0 )       0
+    6 (     22,     0 )       0
+ number of -cosmo- surface points =       81
+ molecular surface =     81.307 angstrom**2
+ molecular volume  =     50.694 angstrom**3
+ G(cav/disp)       =      1.267 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     107.3s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     107.3s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -593.2760557120  3.18D+00  9.14D-01    107.4
+                 2     -594.1040117056  1.80D+00  6.47D-01    107.5
+                 3     -594.2395711358  1.19D+00  5.23D-01    107.6
+                 4     -594.2787783636  7.14D-01  3.32D-01    107.7
+                 5     -594.2889061690  4.45D-01  2.26D-01    107.8
+                 6     -594.2907720648  3.21D-02  1.41D-02    107.8
+                 7     -594.2909687885  1.61D-03  6.00D-04    108.0
+                 8     -594.2909693048  1.65D-04  3.80D-05    108.2
+                 9     -594.2909693113  2.02D-05  4.80D-06    108.4
+                10     -594.2909693072  2.54D-06  7.12D-07    108.5
+                11     -594.2909693121  3.48D-07  1.15D-07    108.7
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -594.2909693121
+ (electrostatic) solvation energy =       594.2909693121 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -594.290969312145
+      One-electron energy =  -1111.028417987054
+      Two-electron energy =    372.873367489455
+ Nuclear repulsion energy =    136.438105927062
+             COSMO energy =      7.425975258393
+
+        Time for solution =      1.3s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0484
+    2  -25.8228
+    3  -11.0414
+    4  -10.4814
+    5   -7.9489
+    6   -7.9338
+    7   -7.9331
+    8   -1.4961
+    9   -1.3140
+   10   -0.8503
+   11   -0.7919
+   12   -0.7568
+   13   -0.5573
+   14   -0.3995
+   15   -0.3944
+   16   -0.3825
+   17   -0.3207
+   18   -0.1674
+   19    0.3274
+   20    0.3676
+   21    0.4435
+   22    0.5791
+   23    0.7100
+   24    0.7528
+   25    0.8307
+   26    0.8434
+   27    0.8909
+   28    1.1065
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.496063D+00
+              MO Center= -7.9D-02,  4.9D-01,  7.2D-02, r^2= 9.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.347689  6 Cl s                  6      0.322684  1 C  s          
+    15      0.281926  2 F  s                 26     -0.278117  6 Cl s          
+     1     -0.177641  1 C  s                  2      0.168117  1 C  s          
+    32      0.165595  6 Cl py                19      0.157566  3 H  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.314003D+00
+              MO Center= -8.0D-02,  1.3D+00,  3.5D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.693553  2 F  s                 30     -0.254756  6 Cl s          
+     6     -0.231890  1 C  s                 10     -0.216619  2 F  s          
+    26      0.201204  6 Cl s                 11      0.198700  2 F  s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.503044D-01
+              MO Center= -2.8D-02,  4.5D-01,  1.2D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.472395  6 Cl s                  6     -0.380534  1 C  s          
+    15      0.364460  2 F  s                 30      0.309974  6 Cl s          
+    19     -0.270833  3 H  s                 26     -0.248291  6 Cl s          
+     5     -0.202259  1 C  pz                32     -0.183643  6 Cl py         
+     4     -0.180369  1 C  py         
+
+ Vector   11  Occ=2.000000D+00  E=-7.919123D-01
+              MO Center= -2.8D-01,  2.6D-01, -1.7D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.338927  1 C  px                31      0.309149  6 Cl px         
+    23     -0.245803  5 H  s                  7      0.209257  1 C  px         
+    34      0.159827  6 Cl s          
+
+ Vector   12  Occ=2.000000D+00  E=-7.567542D-01
+              MO Center=  1.6D-02,  1.0D-01, -2.4D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -0.510253  6 Cl s                  6      0.481010  1 C  s          
+    33     -0.288836  6 Cl pz                30     -0.245845  6 Cl s          
+     5     -0.233877  1 C  pz                21      0.197660  4 H  s          
+    26      0.197078  6 Cl s          
+
+ Vector   13  Occ=2.000000D+00  E=-5.573348D-01
+              MO Center= -8.2D-02,  4.1D-01, -1.0D-03, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.409150  6 Cl py                34     -0.370050  6 Cl s          
+     4     -0.283098  1 C  py                18      0.195292  2 F  pz         
+    28     -0.194975  6 Cl py                 8     -0.187833  1 C  py         
+    14      0.171533  2 F  pz                17      0.164669  2 F  py         
+     5      0.158765  1 C  pz         
+
+ Vector   14  Occ=2.000000D+00  E=-3.995208D-01
+              MO Center= -3.6D-02,  1.1D+00,  3.5D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.416245  2 F  px                12      0.339494  2 F  px         
+    31     -0.275786  6 Cl px                35     -0.263539  6 Cl px         
+    20      0.246927  3 H  s                 18     -0.242502  2 F  pz         
+    33     -0.202982  6 Cl pz                22     -0.194574  4 H  s          
+     6     -0.191230  1 C  s                 14     -0.191418  2 F  pz         
+
+ Vector   15  Occ=2.000000D+00  E=-3.944441D-01
+              MO Center=  3.0D-02,  6.5D-01,  2.1D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.427984  6 Cl pz                37      0.397581  6 Cl pz         
+    16      0.324174  2 F  px                12      0.265506  2 F  px         
+     9     -0.249073  1 C  pz                17      0.249101  2 F  py         
+    13      0.194515  2 F  py                29     -0.192387  6 Cl pz         
+    20      0.173687  3 H  s          
+
+ Vector   16  Occ=2.000000D+00  E=-3.825490D-01
+              MO Center= -7.1D-02,  1.8D+00,  4.8D-01, r^2= 7.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.605546  3 H  s                 18      0.441973  2 F  pz         
+     6     -0.393160  1 C  s                 14      0.363756  2 F  pz         
+    17     -0.361518  2 F  py                13     -0.290925  2 F  py         
+     8     -0.238527  1 C  py                16      0.155028  2 F  px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.207412D-01
+              MO Center= -5.7D-02,  1.4D-01,  9.4D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.552967  6 Cl px                31      0.456597  6 Cl px         
+    24      0.318217  5 H  s                 16      0.266570  2 F  px         
+     3     -0.239415  1 C  px                22     -0.214000  4 H  s          
+    12      0.206416  2 F  px                27     -0.205899  6 Cl px         
+    20      0.204562  3 H  s                 23      0.204119  5 H  s          
+
+ Vector   18  Occ=2.000000D+00  E=-1.674098D-01
+              MO Center= -4.4D-02,  9.6D-01,  2.5D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.484744  6 Cl py                17     -0.443471  2 F  py         
+     6     -0.427671  1 C  s                 18     -0.344440  2 F  pz         
+     9     -0.306039  1 C  pz                13     -0.305946  2 F  py         
+     4     -0.300569  1 C  py                15      0.263990  2 F  s          
+    34      0.263426  6 Cl s                 32      0.252370  6 Cl py         
+
+ Vector   19  Occ=0.000000D+00  E= 3.273529D-01
+              MO Center= -1.6D-01,  1.5D-01, -5.2D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      3.112620  1 C  s                 34     -1.334969  6 Cl s          
+    22     -1.273092  4 H  s                 24     -1.215232  5 H  s          
+    36     -0.792284  6 Cl py                 8     -0.697595  1 C  py         
+    37      0.653278  6 Cl pz                 9     -0.376305  1 C  pz         
+    35      0.291276  6 Cl px                30      0.198109  6 Cl s          
+
+ Vector   20  Occ=0.000000D+00  E= 3.676040D-01
+              MO Center= -4.6D-01,  2.4D-01, -6.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24     -2.090164  5 H  s                 22      1.938117  4 H  s          
+     9      1.407032  1 C  pz                 7     -1.376038  1 C  px         
+     6      1.023936  1 C  s                 34     -0.515927  6 Cl s          
+    36     -0.377079  6 Cl py                20     -0.353193  3 H  s          
+     8     -0.322258  1 C  py                35      0.300500  6 Cl px         
+
+ Vector   21  Occ=0.000000D+00  E= 4.435161D-01
+              MO Center= -9.2D-02, -1.8D-01,  7.4D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -3.178004  6 Cl s                  6      2.925151  1 C  s          
+    36     -2.004324  6 Cl py                24      1.373873  5 H  s          
+     7      1.276918  1 C  px                20     -1.155377  3 H  s          
+     8     -1.146245  1 C  py                 9      1.144029  1 C  pz         
+    37      1.134125  6 Cl pz                35      0.763059  6 Cl px         
+
+ Vector   22  Occ=0.000000D+00  E= 5.790572D-01
+              MO Center=  4.6D-02,  2.5D-01,  6.7D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      5.889847  3 H  s                  6     -3.398167  1 C  s          
+     8     -1.711792  1 C  py                 9     -1.718002  1 C  pz         
+    36     -1.026188  6 Cl py                 7     -0.915676  1 C  px         
+    34     -0.911813  6 Cl s                 15     -0.657211  2 F  s          
+    30     -0.436694  6 Cl s                 37      0.304527  6 Cl pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.099965D-01
+              MO Center= -3.6D-01,  7.6D-01, -6.0D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.559108  1 C  s                  8     -1.054762  1 C  py         
+    30     -0.969077  6 Cl s                 20     -0.934488  3 H  s          
+    24     -0.708358  5 H  s                  9      0.601402  1 C  pz         
+    22     -0.602645  4 H  s                 36      0.538835  6 Cl py         
+    32     -0.481269  6 Cl py                 7      0.407626  1 C  px         
+
+ Vector   24  Occ=0.000000D+00  E= 7.528425D-01
+              MO Center=  4.2D-02,  2.8D-01, -1.6D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.589080  6 Cl px                20     -0.551162  3 H  s          
+     8     -0.533490  1 C  py                 7     -0.507120  1 C  px         
+    33      0.451256  6 Cl pz                 9     -0.446343  1 C  pz         
+    15      0.448018  2 F  s                 19      0.383842  3 H  s          
+    35     -0.378819  6 Cl px                30      0.323934  6 Cl s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.307246D-01
+              MO Center=  2.1D-01, -5.4D-01, -3.1D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      1.243079  6 Cl pz                33     -0.880210  6 Cl pz         
+    34     -0.652297  6 Cl s                 22      0.647638  4 H  s          
+     8     -0.624816  1 C  py                32     -0.612692  6 Cl py         
+    36      0.514166  6 Cl py                31      0.438507  6 Cl px         
+    35     -0.369183  6 Cl px                30      0.276819  6 Cl s          
+
+ Vector   26  Occ=0.000000D+00  E= 8.433719D-01
+              MO Center= -3.1D-01, -4.7D-01,  1.1D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.330482  6 Cl px                34     -1.200258  6 Cl s          
+    24      1.024491  5 H  s                 31     -0.872504  6 Cl px         
+     8     -0.725607  1 C  py                30      0.588377  6 Cl s          
+    32     -0.534628  6 Cl py                 9     -0.482441  1 C  pz         
+    36      0.312614  6 Cl py                19      0.247124  3 H  s          
+
+ Vector   27  Occ=0.000000D+00  E= 8.908727D-01
+              MO Center=  4.0D-01,  4.0D-02,  4.8D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      4.404061  3 H  s                 34     -3.856997  6 Cl s          
+    30      1.513537  6 Cl s                 36     -1.338521  6 Cl py         
+     8     -1.324741  1 C  py                 6     -1.186394  1 C  s          
+    15     -0.737118  2 F  s                 33      0.455812  6 Cl pz         
+    31      0.353588  6 Cl px                32     -0.335706  6 Cl py         
+
+ Vector   28  Occ=0.000000D+00  E= 1.106506D+00
+              MO Center= -2.1D-01,  8.0D-01, -1.2D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      2.067947  1 C  px                 9     -1.925046  1 C  pz         
+    24      1.262085  5 H  s                 22     -1.097734  4 H  s          
+     3     -0.548082  1 C  px                 5      0.520215  1 C  pz         
+    21     -0.521763  4 H  s                 23      0.401575  5 H  s          
+    20     -0.343107  3 H  s                 15      0.341199  2 F  s          
+
+
+ center of mass
+ --------------
+ x =  -0.02867846 y =   0.78989901 z =   0.30420860
+
+ moments of inertia (a.u.)
+ ------------------
+         270.053777582464          21.624217285831          -3.507905366888
+          21.624217285831          38.397128252614         -33.469015538475
+          -3.507905366888         -33.469015538475         250.411390865417
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.79   1.99  0.44  2.38  0.95  1.03
+    2 F    9     9.72   1.99  0.43  2.51  1.55  3.25
+    3 H    1     0.73   0.69  0.04
+    4 H    1     0.84   0.51  0.33
+    5 H    1     0.88   0.58  0.29
+    6 Cl  17    17.03   2.00  1.96  5.91  1.12  3.25  0.92  1.88
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.122442      0.000000     -1.771819
+     1   0 1 0     -2.123224      0.000000     27.494419
+     1   0 0 1     -1.035566      0.000000      8.732071
+
+     2   2 0 0    -18.985099      0.000000      6.919419
+     2   1 1 0      0.981020      0.000000    -11.652708
+     2   1 0 1     -0.715322      0.000000      1.073758
+     2   0 2 0    -30.707016      0.000000    137.375280
+     2   0 1 1     -2.222239      0.000000     22.400824
+     2   0 0 2    -20.286271      0.000000     19.717714
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.475960   1.079255  -0.684787    0.717176  -0.052887   1.525565
+   2 F      -0.140904   3.563287   1.041801   -0.022758  -0.458113  -0.274143
+   3 H       0.021399   1.652318   0.272485   -0.467588  -0.663220  -0.773739
+   4 H       0.535390   0.949243  -2.270632    0.017024  -0.092095   0.105395
+   5 H      -2.054855   0.659053  -0.180579    0.273043  -0.105169   0.052393
+   6 Cl      0.226479  -0.841842   0.331959   -0.516897   1.371483  -0.635470
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   3 energy=       -594.290969
+ string: running bead                     4
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.49549098    1.12608637   -0.72131418     2.000
+     2   -0.53720744    2.52081740    0.48193194     1.720
+     3    0.03793876    1.34568609    0.14428990     1.300
+     4    0.54689925    0.94371727   -2.21699342     1.300
+     5   -1.80884125    0.72665465    0.12451660     1.300
+     6   -0.06752106   -0.17622796    0.06678889     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     17,     0 )       0
+    2 (     17,     0 )       0
+    3 (      0,     0 )       0
+    4 (     11,     0 )       0
+    5 (      7,     0 )       0
+    6 (     21,     0 )       0
+ number of -cosmo- surface points =       73
+ molecular surface =     69.634 angstrom**2
+ molecular volume  =     44.089 angstrom**3
+ G(cav/disp)       =      1.208 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     108.9s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     108.9s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -586.5777028446  5.99D+00  1.32D+00    108.9
+                 2     -588.8042783234  2.72D+00  6.71D-01    109.0
+                 3     -589.0674959113  1.24D+00  4.94D-01    109.1
+                 4     -589.2780696732  1.73D+00  4.73D-01    109.2
+                 5     -589.3707671881  4.89D-01  1.45D-01    109.3
+                 6     -589.3912308286  1.57D-01  3.36D-02    109.4
+                 7     -589.3926148696  2.04D-02  1.69D-02    109.5
+                 8     -589.3945561147  1.08D-01  2.93D-02    109.7
+                 9     -589.3968471915  3.84D-02  2.54D-02    109.9
+                10     -589.4006601459  4.40D-02  1.05D-02    110.1
+                11     -589.4009389064  7.13D-03  3.02D-03    110.2
+                12     -589.4009726142  1.70D-03  7.07D-04    110.5
+                13     -589.4009735237  1.89D-04  7.25D-05    110.8
+                14     -589.4009735381  8.63D-05  4.07D-05    111.1
+                15     -589.4009735444  2.11D-05  6.83D-06    111.5
+                16     -589.4009735424  9.28D-06  3.93D-06    111.7
+                17     -589.4009735423  2.09D-06  8.52D-07    111.9
+                18     -589.4009735411  9.54D-07  4.31D-07    112.0
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -589.4009735411
+ (electrostatic) solvation energy =       589.4009735411 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -589.400973541148
+      One-electron energy =  -1224.219057463220
+      Two-electron energy =    423.699005237718
+ Nuclear repulsion energy =    202.766141203331
+             COSMO energy =      8.352937481023
+
+        Time for solution =      3.2s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.2220
+    2  -26.3281
+    3  -11.6792
+    4  -10.7830
+    5   -8.2589
+    6   -8.1899
+    7   -8.1847
+    8   -2.6104
+    9   -1.6175
+   10   -1.4266
+   11   -1.2222
+   12   -1.0666
+   13   -0.7802
+   14   -0.7417
+   15   -0.6052
+   16   -0.4299
+   17   -0.2293
+   18   -0.0351
+   19    0.2585
+   20    0.4016
+   21    0.4319
+   22    0.5261
+   23    0.5320
+   24    0.6810
+   25    0.8377
+   26    0.8922
+   27    0.9576
+   28    1.0638
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    9  Occ=2.000000D+00  E=-1.617478D+00
+              MO Center= -2.0D-01,  6.1D-01, -1.2D-01, r^2= 7.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.598791  2 F  s                 26      0.395940  6 Cl s          
+     4      0.355956  1 C  py                 6     -0.338984  1 C  s          
+    30     -0.313192  6 Cl s                 34     -0.193896  6 Cl s          
+    20      0.178165  3 H  s                 10     -0.157982  2 F  s          
+
+ Vector   10  Occ=2.000000D+00  E=-1.426630D+00
+              MO Center= -4.4D-01,  6.2D-01, -5.6D-02, r^2= 6.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.414154  1 C  px                19      0.361496  3 H  s          
+    15     -0.307129  2 F  s                  6      0.294963  1 C  s          
+    31      0.248009  6 Cl px                12      0.231528  2 F  px         
+    23     -0.217958  5 H  s                 30     -0.201927  6 Cl s          
+    24     -0.157798  5 H  s                 16      0.156900  2 F  px         
+
+ Vector   11  Occ=2.000000D+00  E=-1.222174D+00
+              MO Center= -1.2D-01,  8.0D-01, -3.4D-01, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.472810  2 F  s                  5     -0.311500  1 C  pz         
+    19     -0.278665  3 H  s                 13      0.245262  2 F  py         
+    33     -0.238105  6 Cl pz                 6      0.208545  1 C  s          
+    30      0.168071  6 Cl s          
+
+ Vector   12  Occ=2.000000D+00  E=-1.066625D+00
+              MO Center= -2.2D-01,  1.2D+00,  3.1D-01, r^2= 6.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.651259  1 C  s                 34     -0.474640  6 Cl s          
+    14     -0.428795  2 F  pz                15     -0.404034  2 F  s          
+    18     -0.343111  2 F  pz                 4      0.239199  1 C  py         
+     2      0.200950  1 C  s                 20     -0.172865  3 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-7.801891D-01
+              MO Center= -2.7D-01,  9.0D-01,  1.4D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.432633  2 F  px                12      0.403621  2 F  px         
+     6     -0.372894  1 C  s                 20      0.266552  3 H  s          
+    31     -0.247840  6 Cl px                34      0.227877  6 Cl s          
+    18     -0.218131  2 F  pz                17      0.216789  2 F  py         
+    30      0.212076  6 Cl s                 13      0.198053  2 F  py         
+
+ Vector   14  Occ=2.000000D+00  E=-7.416789D-01
+              MO Center=  8.0D-02,  7.3D-02,  2.0D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.946495  6 Cl s                 30      0.415018  6 Cl s          
+     6     -0.400364  1 C  s                 31      0.263698  6 Cl px         
+    33      0.246849  6 Cl pz                16     -0.245219  2 F  px         
+    12     -0.240444  2 F  px                 4      0.237224  1 C  py         
+    26     -0.229650  6 Cl s                 20     -0.227551  3 H  s          
+
+ Vector   15  Occ=2.000000D+00  E=-6.052172D-01
+              MO Center= -2.1D-01,  7.3D-01, -1.0D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.450838  2 F  py                13      0.373500  2 F  py         
+    32      0.361775  6 Cl py                 5      0.356284  1 C  pz         
+     4     -0.280732  1 C  py                 6      0.271490  1 C  s          
+     9      0.252020  1 C  pz                34     -0.246797  6 Cl s          
+    28     -0.219671  6 Cl py                20     -0.184648  3 H  s          
+
+ Vector   16  Occ=2.000000D+00  E=-4.299148D-01
+              MO Center= -6.9D-02,  9.0D-02, -2.1D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.522429  6 Cl pz                37      0.444242  6 Cl pz         
+    32      0.360051  6 Cl py                 6      0.293561  1 C  s          
+    15     -0.294455  2 F  s                 24      0.244550  5 H  s          
+    36      0.243745  6 Cl py                 5     -0.228211  1 C  pz         
+    29     -0.223949  6 Cl pz                34     -0.204985  6 Cl s          
+
+ Vector   17  Occ=2.000000D+00  E=-2.292533D-01
+              MO Center= -8.0D-02,  3.3D-02,  3.5D-02, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.834970  6 Cl px                 7     -0.626306  1 C  px         
+    20      0.602733  3 H  s                  3     -0.494115  1 C  px         
+     6     -0.482820  1 C  s                 31      0.452299  6 Cl px         
+    36      0.309179  6 Cl py                16      0.199632  2 F  px         
+    32      0.175655  6 Cl py                37     -0.175894  6 Cl pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.506668D-02
+              MO Center= -1.1D+00,  3.3D-01,  1.3D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      2.786749  5 H  s                  6     -1.658791  1 C  s          
+     7      0.826775  1 C  px                34     -0.561383  6 Cl s          
+    37     -0.548076  6 Cl pz                35      0.352306  6 Cl px         
+    20      0.339794  3 H  s                  8      0.331253  1 C  py         
+    36     -0.257109  6 Cl py                23      0.249544  5 H  s          
+
+ Vector   19  Occ=0.000000D+00  E= 2.584906D-01
+              MO Center=  3.5D-01,  3.2D-01, -1.2D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      2.103819  4 H  s                  9      1.337943  1 C  pz         
+    24     -1.027075  5 H  s                  6     -0.822936  1 C  s          
+    34      0.815552  6 Cl s                 20     -0.698483  3 H  s          
+     7     -0.683726  1 C  px                37     -0.480668  6 Cl pz         
+     8      0.410347  1 C  py                 5      0.305742  1 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 4.016168D-01
+              MO Center= -5.1D-01,  4.6D-01, -6.9D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      6.698350  1 C  s                 20     -6.029435  3 H  s          
+     9      2.149938  1 C  pz                 7      1.630124  1 C  px         
+    34     -1.421610  6 Cl s                 37      0.930743  6 Cl pz         
+    35      0.660065  6 Cl px                 8     -0.562147  1 C  py         
+    30     -0.471731  6 Cl s                 19     -0.424308  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 4.318657D-01
+              MO Center=  1.6D-01, -6.0D-01,  3.2D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      7.935945  6 Cl s                  6     -6.048608  1 C  s          
+    36      3.742210  6 Cl py                37     -1.694028  6 Cl pz         
+    35     -1.398180  6 Cl px                20     -1.373229  3 H  s          
+    24     -1.275058  5 H  s                  8      1.213941  1 C  py         
+     9     -0.582831  1 C  pz                22     -0.515369  4 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 5.261005D-01
+              MO Center= -1.5D-01,  7.3D-01, -3.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.324765  1 C  py                15     -1.303357  2 F  s          
+    20      1.176163  3 H  s                  6      1.100799  1 C  s          
+    24     -0.966390  5 H  s                 37     -0.848557  6 Cl pz         
+     9      0.768198  1 C  pz                22     -0.651079  4 H  s          
+    36     -0.618629  6 Cl py                 7      0.436082  1 C  px         
+
+ Vector   23  Occ=0.000000D+00  E= 5.320026D-01
+              MO Center=  2.4D-01,  6.4D-01,  3.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      8.713127  3 H  s                 34     -7.163194  6 Cl s          
+    36     -2.696214  6 Cl py                 8     -2.487770  1 C  py         
+     6     -1.569200  1 C  s                  9     -1.309934  1 C  pz         
+    37      1.279704  6 Cl pz                24      1.143504  5 H  s          
+    18     -0.498284  2 F  pz                35      0.487810  6 Cl px         
+
+ Vector   24  Occ=0.000000D+00  E= 6.810375D-01
+              MO Center= -2.8D-01,  4.7D-01, -4.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      6.072724  6 Cl s                  6     -4.395092  1 C  s          
+    20     -3.111913  3 H  s                  8      2.440310  1 C  py         
+    36      2.353291  6 Cl py                 9     -1.127504  1 C  pz         
+    33     -0.733988  6 Cl pz                30      0.693153  6 Cl s          
+    24      0.424749  5 H  s                 15      0.397025  2 F  s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.377111D-01
+              MO Center=  5.5D-01, -9.3D-03, -2.2D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      7.134000  6 Cl s                 20     -3.666030  3 H  s          
+     6     -3.114468  1 C  s                 36      2.292797  6 Cl py         
+    22     -1.839155  4 H  s                  9     -1.553164  1 C  pz         
+     8      1.525191  1 C  py                37     -1.111624  6 Cl pz         
+    31     -1.094517  6 Cl px                35      0.863843  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.921825D-01
+              MO Center= -4.5D-01, -5.3D-02,  2.6D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      8.468912  6 Cl s                 20     -5.026752  3 H  s          
+     6     -2.361039  1 C  s                  8      2.253202  1 C  py         
+    36      1.991511  6 Cl py                35     -1.589564  6 Cl px         
+     7      1.325173  1 C  px                22     -1.061299  4 H  s          
+    32      0.890886  6 Cl py                30     -0.820182  6 Cl s          
+
+ Vector   27  Occ=0.000000D+00  E= 9.576102D-01
+              MO Center= -3.0D-01,  4.7D-01, -3.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      4.035227  6 Cl s                  9      3.965713  1 C  pz         
+    24     -3.825740  5 H  s                 20     -3.477925  3 H  s          
+     7     -2.599498  1 C  px                22      2.437741  4 H  s          
+     6      1.923858  1 C  s                 30     -1.231064  6 Cl s          
+    15     -1.043299  2 F  s                  8      0.990157  1 C  py         
+
+ Vector   28  Occ=0.000000D+00  E= 1.063795D+00
+              MO Center= -3.2D-01,  4.5D-01,  3.8D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.597840  1 C  s                 20     -2.585463  3 H  s          
+    34      2.427676  6 Cl s                 24     -1.650362  5 H  s          
+    36      1.333538  6 Cl py                30     -1.076387  6 Cl s          
+    37      0.789806  6 Cl pz                 5      0.734273  1 C  pz         
+    17      0.734012  2 F  py                 4      0.698846  1 C  py         
+
+
+ center of mass
+ --------------
+ x =  -0.28622236 y =   0.84477592 z =   0.01264322
+
+ moments of inertia (a.u.)
+ ------------------
+         106.839515212067          16.078709622494           1.981252385317
+          16.078709622494          22.327955757821         -10.363133761245
+           1.981252385317         -10.363133761245          97.585160278279
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     4.95   2.01  0.62  3.23 -0.39 -0.52
+    2 F    9     8.91   1.99  0.47  2.73  1.52  2.20
+    3 H    1     1.21   0.97  0.24
+    4 H    1     0.60   0.46  0.14
+    5 H    1     3.36   0.62  2.73
+    6 Cl  17    16.98   2.00  1.97  5.93  1.08  3.13  1.22  1.65
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0      2.920388      0.000000    -10.179674
+     1   0 1 0      0.345750      0.000000     29.464058
+     1   0 0 1     -1.293497      0.000000     -0.803273
+
+     2   2 0 0    -30.049357      0.000000      7.720344
+     2   1 1 0      1.972613      0.000000    -16.080557
+     2   1 0 1      1.569559      0.000000     -1.694542
+     2   0 2 0    -19.928548      0.000000     68.556563
+     2   0 1 1     -0.335585      0.000000      4.052533
+     2   0 0 2    -18.593894      0.000000     10.239307
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.495491   1.126086  -0.721314    2.380493  -4.289908   5.734919
+   2 F      -0.537207   2.520817   0.481932    0.375075  -2.599713  -1.024403
+   3 H       0.037939   1.345686   0.144290   -1.515656  -0.925741  -1.471352
+   4 H       0.546899   0.943717  -2.216993    0.029990  -0.160242   0.164706
+   5 H      -1.808841   0.726655   0.124517    1.071366   0.051598  -0.081590
+   6 Cl     -0.067521  -0.176228   0.066789   -2.341268   7.924005  -3.322280
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   4 energy=       -589.400974
+ string: running bead                     5
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.57359493    1.13494848   -0.76555926     2.000
+     2   -0.84665832    1.45807322    0.19518801     1.720
+     3    0.04323906    1.33808478    0.13448036     1.300
+     4    0.61709805    0.95896034   -2.09235988     1.300
+     5   -1.60206806    0.83789460    0.37707114     1.300
+     6   -0.39011469    0.39365452   -0.11994461     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     22,     0 )       0
+    2 (     12,     0 )       0
+    3 (      0,     0 )       0
+    4 (     12,     0 )       0
+    5 (      3,     0 )       0
+    6 (     25,     0 )       0
+ number of -cosmo- surface points =       74
+ molecular surface =     59.904 angstrom**2
+ molecular volume  =     38.855 angstrom**3
+ G(cav/disp)       =      1.160 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     112.3s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     112.3s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -556.3582618423  1.76D+01  4.91D+00    112.4
+  Setting level-shift to   9.35 to force positive preconditioner
+                 2     -564.4393179431  5.97D+00  3.94D+00    112.5
+                 3     -565.3853649691  2.26D+00  1.13D+00    112.6
+                 4     -565.5947401331  1.01D+00  2.49D-01    112.7
+                 5     -565.7060775988  1.07D+00  5.94D-01    112.8
+                 6     -565.7457844762  6.95D-01  3.64D-01    112.9
+                 7     -565.7702708882  6.31D-01  3.60D-01    113.0
+                 8     -565.7956455905  6.07D-01  3.55D-01    113.1
+                 9     -565.8024776439  9.70D-02  3.66D-02    113.2
+                10     -565.8032336227  1.36D-02  7.42D-03    113.4
+                11     -565.8033461359  8.18D-03  5.34D-03    113.5
+                12     -565.8034029773  2.03D-03  9.25D-04    113.7
+                13     -565.8034046391  7.45D-04  2.77D-04    114.0
+                14     -565.8034048674  3.71D-04  1.76D-04    114.2
+                15     -565.8034049505  8.86D-05  5.22D-05    114.5
+                16     -565.8034049566  3.58D-05  1.75D-05    114.8
+                17     -565.8034049566  1.71D-05  1.12D-05    115.0
+                18     -565.8034049562  5.87D-06  3.42D-06    115.3
+                19     -565.8034049616  2.44D-06  1.14D-06    115.5
+                20     -565.8034049536  1.12D-06  7.30D-07    115.6
+                21     -565.8034049497  4.09D-07  2.33D-07    115.8
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -565.8034049497
+ (electrostatic) solvation energy =       565.8034049497 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -565.803404949749
+      One-electron energy =  -1442.355478692470
+      Two-electron energy =    515.429115901972
+ Nuclear repulsion energy =    352.732111800908
+             COSMO energy =      8.390846039841
+
+        Time for solution =      3.4s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -105.6249
+    2  -27.8585
+    3  -14.6583
+    4  -12.1977
+    5   -9.8153
+    6   -9.6995
+    7   -9.5319
+    8   -3.7277
+    9   -3.3164
+   10   -2.5974
+   11   -1.8929
+   12   -1.5916
+   13   -1.0513
+   14   -0.8410
+   15   -0.6011
+   16   -0.4029
+   17   -0.2638
+   18   -0.0762
+   19    0.2650
+   20    0.3129
+   21    0.4187
+   22    0.4961
+   23    0.5301
+   24    0.6152
+   25    0.6677
+   26    0.9091
+   27    0.9963
+   28    1.1068
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    9  Occ=2.000000D+00  E=-3.316413D+00
+              MO Center= -5.2D-01,  6.3D-01,  2.6D-02, r^2= 2.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      0.492264  3 H  s                 12      0.480590  2 F  px         
+    23     -0.387011  5 H  s                  3      0.330470  1 C  px         
+    34     -0.304730  6 Cl s                 13      0.297846  2 F  py         
+     6      0.272307  1 C  s                 30     -0.247655  6 Cl s          
+    27     -0.243925  6 Cl px                20      0.230589  3 H  s          
+
+ Vector   10  Occ=2.000000D+00  E=-2.597396D+00
+              MO Center= -4.2D-01,  7.0D-01,  9.8D-02, r^2= 2.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.632136  6 Cl s                  6     -1.347903  1 C  s          
+    14      0.650585  2 F  pz                15      0.513926  2 F  s          
+    20     -0.363864  3 H  s                 36      0.338885  6 Cl py         
+     5     -0.332671  1 C  pz                 4     -0.320646  1 C  py         
+     3      0.240606  1 C  px                13     -0.218536  2 F  py         
+
+ Vector   11  Occ=2.000000D+00  E=-1.892929D+00
+              MO Center= -4.5D-01,  8.7D-01, -2.6D-02, r^2= 3.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.544666  6 Cl s                  6     -1.377132  1 C  s          
+    15      0.725673  2 F  s                 13      0.654338  2 F  py         
+    36      0.343668  6 Cl py                12     -0.287390  2 F  px         
+     5     -0.268352  1 C  pz                20     -0.236174  3 H  s          
+    28      0.210989  6 Cl py                14      0.180810  2 F  pz         
+
+ Vector   12  Occ=2.000000D+00  E=-1.591612D+00
+              MO Center= -1.8D-01,  4.3D-01, -3.6D-01, r^2= 6.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -0.687669  6 Cl s                 15      0.644777  2 F  s          
+    30     -0.487295  6 Cl s                 26      0.400137  6 Cl s          
+    20      0.288760  3 H  s                  2     -0.272710  1 C  s          
+    24      0.238239  5 H  s                  1      0.218297  1 C  s          
+     4      0.218043  1 C  py                33      0.198103  6 Cl pz         
+
+ Vector   13  Occ=2.000000D+00  E=-1.051278D+00
+              MO Center= -3.6D-01,  4.8D-01, -3.4D-01, r^2= 5.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -0.851450  6 Cl s                  3      0.824770  1 C  px         
+    12     -0.366932  2 F  px                 4      0.362242  1 C  py         
+     6      0.361005  1 C  s                 16     -0.340402  2 F  px         
+    20      0.326967  3 H  s                 23      0.321760  5 H  s          
+    31      0.271455  6 Cl px                15     -0.246106  2 F  s          
+
+ Vector   14  Occ=2.000000D+00  E=-8.410463D-01
+              MO Center= -1.3D-01, -1.5D-03,  9.3D-02, r^2= 8.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.587366  6 Cl s                 33      0.405274  6 Cl pz         
+    15     -0.360703  2 F  s                  6      0.329776  1 C  s          
+    32     -0.297337  6 Cl py                 5      0.243060  1 C  pz         
+    13      0.214564  2 F  py                28      0.192388  6 Cl py         
+    36     -0.188143  6 Cl py                37      0.186209  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-6.011157D-01
+              MO Center= -2.8D-01,  1.9D-01,  6.0D-02, r^2= 9.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.925463  6 Cl px                 3     -0.689807  1 C  px         
+    34      0.458009  6 Cl s                  6     -0.434233  1 C  s          
+    24     -0.410529  5 H  s                 15      0.377475  2 F  s          
+    35      0.343849  6 Cl px                23     -0.317363  5 H  s          
+    32      0.313043  6 Cl py                 7     -0.309077  1 C  px         
+
+ Vector   16  Occ=2.000000D+00  E=-4.028530D-01
+              MO Center= -2.4D-01,  5.8D-01, -4.2D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.361590  6 Cl s                 33      0.658357  6 Cl pz         
+    20     -0.585825  3 H  s                 37      0.483511  6 Cl pz         
+    24     -0.428948  5 H  s                  5     -0.406208  1 C  pz         
+     9     -0.408094  1 C  pz                 8      0.403899  1 C  py         
+    19     -0.366528  3 H  s                  4      0.343821  1 C  py         
+
+ Vector   17  Occ=2.000000D+00  E=-2.638300D-01
+              MO Center=  6.6D-02,  2.4D-01, -5.3D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.614201  6 Cl s                 15      1.462974  2 F  s          
+     6     -1.429358  1 C  s                 20     -0.856531  3 H  s          
+    22      0.692818  4 H  s                 32     -0.594742  6 Cl py         
+     8      0.523557  1 C  py                19     -0.500682  3 H  s          
+    37     -0.361170  6 Cl pz                24     -0.333507  5 H  s          
+
+ Vector   18  Occ=2.000000D+00  E=-7.621516D-02
+              MO Center= -7.1D-02,  7.1D-01, -2.1D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      3.948795  3 H  s                  6     -2.720365  1 C  s          
+    34     -2.649205  6 Cl s                 24      1.843672  5 H  s          
+    22      1.070013  4 H  s                 15     -0.765345  2 F  s          
+     7     -0.609354  1 C  px                37     -0.610037  6 Cl pz         
+    36     -0.559145  6 Cl py                19      0.236237  3 H  s          
+
+ Vector   19  Occ=0.000000D+00  E= 2.650342D-01
+              MO Center= -6.3D-01,  7.8D-01, -3.7D-02, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -3.426221  6 Cl s                 20      3.169296  3 H  s          
+    24     -2.513035  5 H  s                  6      2.218902  1 C  s          
+    35     -1.277788  6 Cl px                 9      0.759770  1 C  pz         
+    22      0.752263  4 H  s                  8     -0.724421  1 C  py         
+    37      0.719798  6 Cl pz                36     -0.670416  6 Cl py         
+
+ Vector   20  Occ=0.000000D+00  E= 3.129075D-01
+              MO Center= -1.5D-01,  7.3D-01, -3.9D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      5.307011  1 C  s                 34     -3.668678  6 Cl s          
+    20     -2.992673  3 H  s                 37      1.959076  6 Cl pz         
+     8     -1.730382  1 C  py                22      1.273166  4 H  s          
+     9      0.808004  1 C  pz                36      0.393524  6 Cl py         
+    24      0.348533  5 H  s                 15     -0.341278  2 F  s          
+
+ Vector   21  Occ=0.000000D+00  E= 4.186512D-01
+              MO Center= -2.4D-01,  1.8D-02,  2.7D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     17.493832  6 Cl s                 20     -8.994520  3 H  s          
+     6     -6.160205  1 C  s                 36      5.230596  6 Cl py         
+    24     -4.931364  5 H  s                  9      2.214867  1 C  pz         
+    37     -1.767193  6 Cl pz                 8      1.205271  1 C  py         
+    35     -1.137950  6 Cl px                15     -1.004834  2 F  s          
+
+ Vector   22  Occ=0.000000D+00  E= 4.960843D-01
+              MO Center= -2.3D-01, -8.3D-02, -3.2D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     27.467039  6 Cl s                  6    -17.200590  1 C  s          
+    36      7.572289  6 Cl py                20     -6.894734  3 H  s          
+    24     -4.775265  5 H  s                 35     -3.042129  6 Cl px         
+     9     -2.929801  1 C  pz                22     -2.057420  4 H  s          
+    37     -1.626544  6 Cl pz                 8      1.328041  1 C  py         
+
+ Vector   23  Occ=0.000000D+00  E= 5.300933D-01
+              MO Center= -4.7D-01,  2.8D-01, -4.0D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     10.782810  6 Cl s                 20     -8.242788  3 H  s          
+    36      3.466041  6 Cl py                 6     -3.299426  1 C  s          
+     7      1.633739  1 C  px                 8      1.573664  1 C  py         
+    22     -1.331456  4 H  s                 24      0.844680  5 H  s          
+    37     -0.780606  6 Cl pz                35      0.539518  6 Cl px         
+
+ Vector   24  Occ=0.000000D+00  E= 6.151994D-01
+              MO Center= -1.1D-02,  6.8D-02,  1.4D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      6.085980  6 Cl s                  6     -3.645931  1 C  s          
+    36      2.351018  6 Cl py                20     -2.002446  3 H  s          
+    35      1.998529  6 Cl px                 7     -1.756234  1 C  px         
+     9     -0.835915  1 C  pz                31     -0.809987  6 Cl px         
+    24     -0.733573  5 H  s                  3      0.595816  1 C  px         
+
+ Vector   25  Occ=0.000000D+00  E= 6.677201D-01
+              MO Center= -1.7D-01,  5.2D-01, -3.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      3.383051  5 H  s                 22     -2.002411  4 H  s          
+    34     -2.001323  6 Cl s                 37     -1.658824  6 Cl pz         
+     7      1.434246  1 C  px                 8     -1.148442  1 C  py         
+    15      1.081983  2 F  s                 20      0.978275  3 H  s          
+    30     -0.960061  6 Cl s                 35      0.797980  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 9.091190D-01
+              MO Center= -8.2D-02,  2.5D-01, -8.8D-02, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     42.312296  6 Cl s                  6    -18.432457  1 C  s          
+    20    -18.496581  3 H  s                 36      9.913891  6 Cl py         
+    24     -7.045633  5 H  s                  8      3.605212  1 C  py         
+    37     -2.736778  6 Cl pz                35     -2.292518  6 Cl px         
+     7      1.872987  1 C  px                22     -1.731686  4 H  s          
+
+ Vector   27  Occ=0.000000D+00  E= 9.962956D-01
+              MO Center= -4.5D-01,  8.1D-01, -3.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      6.634509  1 C  s                  9      4.355055  1 C  pz         
+    24     -3.609319  5 H  s                 34     -2.976071  6 Cl s          
+    22      2.011947  4 H  s                  7     -1.801000  1 C  px         
+    30     -1.001574  6 Cl s                 15     -0.853856  2 F  s          
+     8     -0.835034  1 C  py                19     -0.818342  3 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.106809D+00
+              MO Center=  3.6D-03,  5.5D-01, -8.1D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6     14.657015  1 C  s                 34    -13.964824  6 Cl s          
+    36     -3.135614  6 Cl py                15     -2.456744  2 F  s          
+    20      1.877135  3 H  s                 37      1.777257  6 Cl pz         
+     8     -1.764004  1 C  py                22     -1.231333  4 H  s          
+    24      1.068251  5 H  s                 35      1.039702  6 Cl px         
+
+
+ center of mass
+ --------------
+ x =  -0.54441020 y =   0.84425199 z =  -0.16329666
+
+ moments of inertia (a.u.)
+ ------------------
+          26.525215873690           5.624199996731           4.271466099302
+           5.624199996731          16.407314841345          -1.318241574683
+           4.271466099302          -1.318241574683          20.944685137167
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     3.31   2.05  0.74  3.93 -3.18 -0.23
+    2 F    9     6.92   2.00  0.84  4.26  0.07 -0.25
+    3 H    1     3.57   1.24  2.33
+    4 H    1     2.18   0.39  1.80
+    5 H    1     2.28   1.00  1.29
+    6 Cl  17    17.74   2.00  1.95  5.96  1.23  3.54  1.70  1.35
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -1.167015      0.000000    -18.635175
+     1   0 1 0     -0.360518      0.000000     29.759417
+     1   0 0 1      1.914732      0.000000     -6.456530
+
+     2   2 0 0    -22.580422      0.000000     13.962062
+     2   1 1 0     -1.856219      0.000000    -18.319844
+     2   1 0 1      2.758795      0.000000      0.053404
+     2   0 2 0    -20.065924      0.000000     32.908975
+     2   0 1 1      1.478338      0.000000     -4.965119
+     2   0 0 2    -26.401653      0.000000      8.642183
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.573595   1.134948  -0.765559    1.674983 -14.205033  29.800925
+   2 F      -0.846658   1.458073   0.195188   13.599334 -26.166983 -17.961959
+   3 H       0.043239   1.338085   0.134480   -6.000465  -4.031816  -2.153743
+   4 H       0.617098   0.958960  -2.092360   -0.215034  -0.103336   0.438255
+   5 H      -1.602068   0.837895   0.377071    3.838415   0.879266  -1.442723
+   6 Cl     -0.390115   0.393655  -0.119945  -12.897233  43.627903  -8.680755
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   5 energy=       -565.803405
+ string: running bead                     6
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.57898671    1.05621768   -0.87411803     2.000
+     2   -0.25905100    0.89282507    0.66159710     1.720
+     3   -0.14577410    1.48609954   -0.01597406     1.300
+     4    0.61839778    0.96163444   -2.08097210     1.300
+     5   -1.53106319    0.95322193    0.45202747     1.300
+     6   -0.57749930    0.26078620   -0.26807633     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     22,     0 )       0
+    2 (     13,     0 )       0
+    3 (      0,     0 )       0
+    4 (     12,     0 )       0
+    5 (      4,     0 )       0
+    6 (     24,     0 )       0
+ number of -cosmo- surface points =       75
+ molecular surface =     61.476 angstrom**2
+ molecular volume  =     39.624 angstrom**3
+ G(cav/disp)       =      1.167 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     116.0s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     116.0s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -563.3341611803  1.32D+01  2.46D+00    116.0
+                 2     -567.8528463477  2.94D+00  6.70D-01    116.1
+                 3     -568.5807475853  1.83D+00  3.74D-01    116.2
+                 4     -568.8751856361  1.21D+00  2.70D-01    116.3
+                 5     -569.0300626834  6.32D-01  1.44D-01    116.5
+                 6     -569.0556116297  3.64D-01  8.08D-02    116.6
+                 7     -569.0630338927  2.67D-02  1.27D-02    116.7
+                 8     -569.0633093849  3.96D-03  1.55D-03    116.8
+                 9     -569.0633130803  8.55D-04  4.17D-04    117.0
+                10     -569.0633132483  2.06D-04  1.04D-04    117.3
+                11     -569.0633132566  5.29D-05  2.57D-05    117.5
+                12     -569.0633132593  1.42D-05  6.46D-06    117.7
+                13     -569.0633132630  3.89D-06  1.65D-06    117.9
+                14     -569.0633132575  1.09D-06  4.40D-07    118.1
+                15     -569.0633132675  3.09D-07  9.82D-08    118.2
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -569.0633132675
+ (electrostatic) solvation energy =       569.0633132675 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -569.063313267533
+      One-electron energy =  -1416.457493224705
+      Two-electron energy =    505.198232285527
+ Nuclear repulsion energy =    334.079169004946
+             COSMO energy =      8.116778666699
+
+        Time for solution =      2.2s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -105.6740
+    2  -27.3480
+    3  -14.0844
+    4  -12.1113
+    5   -9.9040
+    6   -9.7037
+    7   -9.5761
+    8   -3.6007
+    9   -2.5507
+   10   -2.2763
+   11   -1.5097
+   12   -1.4062
+   13   -1.2584
+   14   -0.6904
+   15   -0.6085
+   16   -0.3416
+   17   -0.2847
+   18   -0.1018
+   19    0.2892
+   20    0.3469
+   21    0.3615
+   22    0.4634
+   23    0.6219
+   24    0.6488
+   25    0.7424
+   26    0.7970
+   27    0.8999
+   28    1.0049
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    9  Occ=2.000000D+00  E=-2.550656D+00
+              MO Center= -3.7D-01,  4.5D-01,  2.6D-01, r^2= 3.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.563714  1 C  s                 34     -0.563100  6 Cl s          
+    12      0.502503  2 F  px                15     -0.398356  2 F  s          
+    19      0.282266  3 H  s                 23     -0.265747  5 H  s          
+     3      0.197664  1 C  px                27     -0.195688  6 Cl px         
+    14     -0.186036  2 F  pz                 9      0.180739  1 C  pz         
+
+ Vector   10  Occ=2.000000D+00  E=-2.276287D+00
+              MO Center= -3.2D-02,  2.5D-01,  3.0D-01, r^2= 2.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.619299  2 F  s                 34     -0.491485  6 Cl s          
+    13     -0.477403  2 F  py                 6      0.297991  1 C  s          
+    26     -0.288406  6 Cl s                 12      0.252322  2 F  px         
+     5     -0.215453  1 C  pz                17     -0.183650  2 F  py         
+    11      0.161490  2 F  s                 27     -0.160315  6 Cl px         
+
+ Vector   11  Occ=2.000000D+00  E=-1.509737D+00
+              MO Center= -1.5D-01,  4.1D-01, -5.4D-02, r^2= 7.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.525630  2 F  s                 34     -0.485131  6 Cl s          
+    30     -0.422668  6 Cl s                 26      0.403995  6 Cl s          
+    14      0.342713  2 F  pz                13      0.210867  2 F  py         
+     2     -0.204646  1 C  s                 20      0.196448  3 H  s          
+     1      0.174575  1 C  s                 33      0.162461  6 Cl pz         
+
+ Vector   12  Occ=2.000000D+00  E=-1.406231D+00
+              MO Center= -1.5D-01,  4.5D-01, -9.2D-02, r^2= 7.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.902320  6 Cl s                 15      0.489487  2 F  s          
+    14      0.453142  2 F  pz                13      0.379975  2 F  py         
+     6     -0.371768  1 C  s                 33     -0.332906  6 Cl pz         
+     5     -0.329527  1 C  pz                29      0.308320  6 Cl pz         
+    20     -0.286909  3 H  s                 36      0.222104  6 Cl py         
+
+ Vector   13  Occ=2.000000D+00  E=-1.258436D+00
+              MO Center= -4.2D-01,  4.8D-01, -2.6D-01, r^2= 5.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.774951  1 C  px                12     -0.450124  2 F  px         
+    34     -0.428718  6 Cl s                 16     -0.343008  2 F  px         
+     6      0.322204  1 C  s                 31      0.219142  6 Cl px         
+    27     -0.184169  6 Cl px                30     -0.155474  6 Cl s          
+
+ Vector   14  Occ=2.000000D+00  E=-6.903884D-01
+              MO Center= -3.0D-01,  3.4D-01, -3.9D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -0.769450  6 Cl s                  6      0.720886  1 C  s          
+    32      0.495379  6 Cl py                 4      0.326915  1 C  py         
+    13     -0.291538  2 F  py                17     -0.226796  2 F  py         
+    26      0.226211  6 Cl s                 30     -0.222872  6 Cl s          
+     2      0.182683  1 C  s                 22      0.162429  4 H  s          
+
+ Vector   15  Occ=2.000000D+00  E=-6.085127D-01
+              MO Center= -3.5D-01,  2.9D-01, -1.6D-01, r^2= 9.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      1.508558  2 F  s                  6     -1.115014  1 C  s          
+    30     -0.980000  6 Cl s                  4     -0.546187  1 C  py         
+    33     -0.499933  6 Cl pz                 5     -0.436792  1 C  pz         
+     9     -0.383413  1 C  pz                20      0.381045  3 H  s          
+    11      0.346452  2 F  s                 14     -0.337756  2 F  pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.416027D-01
+              MO Center= -5.6D-01,  1.9D-01, -5.6D-02, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      2.205028  6 Cl s                 20     -1.503939  3 H  s          
+    36      1.125270  6 Cl py                 6     -0.959866  1 C  s          
+    15     -0.788882  2 F  s                  7      0.752817  1 C  px         
+    35     -0.694695  6 Cl px                 3      0.588170  1 C  px         
+    31     -0.520260  6 Cl px                32      0.507200  6 Cl py         
+
+ Vector   17  Occ=2.000000D+00  E=-2.846887D-01
+              MO Center= -1.4D-01,  1.3D-01, -1.9D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      2.833113  6 Cl s                 20     -2.071457  3 H  s          
+     6     -1.534854  1 C  s                 35      1.041322  6 Cl px         
+    36      1.000623  6 Cl py                15     -0.900664  2 F  s          
+    31      0.767592  6 Cl px                24      0.651724  5 H  s          
+    19     -0.568785  3 H  s                 30      0.559149  6 Cl s          
+
+ Vector   18  Occ=2.000000D+00  E=-1.017712D-01
+              MO Center=  4.9D-01,  4.7D-01, -1.3D+00, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      3.225344  1 C  s                 22     -1.943630  4 H  s          
+    34     -1.787108  6 Cl s                 24      0.653068  5 H  s          
+    20     -0.566441  3 H  s                  7      0.461394  1 C  px         
+    31      0.315268  6 Cl px                15     -0.293283  2 F  s          
+    35      0.261989  6 Cl px                36     -0.194924  6 Cl py         
+
+ Vector   19  Occ=0.000000D+00  E= 2.892482D-01
+              MO Center= -8.3D-01,  8.1D-01,  2.1D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20     -4.086260  3 H  s                  6      3.805232  1 C  s          
+    24     -3.416490  5 H  s                 34      2.404217  6 Cl s          
+     9      1.787810  1 C  pz                36      1.374111  6 Cl py         
+    15     -0.863623  2 F  s                 37      0.711774  6 Cl pz         
+    35     -0.645209  6 Cl px                 7      0.546894  1 C  px         
+
+ Vector   20  Occ=0.000000D+00  E= 3.469380D-01
+              MO Center= -2.8D-01,  3.8D-02,  2.6D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -6.863313  6 Cl s                  6      6.729857  1 C  s          
+    37      2.598150  6 Cl pz                36     -1.918008  6 Cl py         
+    24      1.378122  5 H  s                  8     -0.888821  1 C  py         
+    35      0.776128  6 Cl px                20     -0.605368  3 H  s          
+     9     -0.581668  1 C  pz                 7     -0.403800  1 C  px         
+
+ Vector   21  Occ=0.000000D+00  E= 3.615405D-01
+              MO Center=  2.4D-01,  7.7D-01,  3.4D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      4.130341  3 H  s                  6     -2.253081  1 C  s          
+    24     -1.784032  5 H  s                 37      1.170651  6 Cl pz         
+     9     -1.043955  1 C  pz                 8     -0.859689  1 C  py         
+    34      0.645435  6 Cl s                 36      0.558043  6 Cl py         
+    15     -0.487135  2 F  s                 18     -0.428545  2 F  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 4.634213D-01
+              MO Center= -5.8D-01,  4.3D-01, -4.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     27.405268  6 Cl s                  6    -16.326112  1 C  s          
+    36      7.501002  6 Cl py                20     -7.161753  3 H  s          
+    24     -4.756989  5 H  s                  8      2.825405  1 C  py         
+     9     -1.813346  1 C  pz                22     -1.706459  4 H  s          
+    37     -1.545511  6 Cl pz                 7      0.670176  1 C  px         
+
+ Vector   23  Occ=0.000000D+00  E= 6.219402D-01
+              MO Center= -1.9D-01, -1.9D-01, -5.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      4.839415  6 Cl s                 20     -3.154667  3 H  s          
+    36      2.390549  6 Cl py                24     -1.878506  5 H  s          
+     6     -1.783936  1 C  s                 22      1.123712  4 H  s          
+     8      0.862204  1 C  py                32     -0.857554  6 Cl py         
+    30      0.756454  6 Cl s                 37      0.638732  6 Cl pz         
+
+ Vector   24  Occ=0.000000D+00  E= 6.487589D-01
+              MO Center= -3.0D-01,  4.6D-01, -1.5D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      6.199789  6 Cl s                 20     -3.546966  3 H  s          
+     8      2.780377  1 C  py                 6     -2.062951  1 C  s          
+    37     -0.954870  6 Cl pz                24     -0.823098  5 H  s          
+    15      0.755175  2 F  s                  5     -0.662605  1 C  pz         
+    18     -0.534593  2 F  pz                 9      0.526698  1 C  pz         
+
+ Vector   25  Occ=0.000000D+00  E= 7.423896D-01
+              MO Center= -3.3D-01,  3.8D-01, -2.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     13.334089  6 Cl s                  6     -6.469499  1 C  s          
+    20     -5.519298  3 H  s                  7      4.095661  1 C  px         
+    36      3.587821  6 Cl py                22     -2.530379  4 H  s          
+    35     -1.964034  6 Cl px                 8      1.839512  1 C  py         
+    37     -1.272008  6 Cl pz                 9     -1.219776  1 C  pz         
+
+ Vector   26  Occ=0.000000D+00  E= 7.969683D-01
+              MO Center= -4.6D-01,  2.9D-02, -2.3D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      5.001683  5 H  s                 22     -2.433694  4 H  s          
+    35      2.340797  6 Cl px                34     -2.106489  6 Cl s          
+     9     -1.957272  1 C  pz                37     -1.209357  6 Cl pz         
+    31     -1.199396  6 Cl px                 7      0.975770  1 C  px         
+    20     -0.901080  3 H  s                 32     -0.603270  6 Cl py         
+
+ Vector   27  Occ=0.000000D+00  E= 8.998788D-01
+              MO Center= -2.0D-01,  3.7D-01, -4.2D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     11.552025  6 Cl s                 20     -6.346102  3 H  s          
+     6     -6.170682  1 C  s                 36      2.807864  6 Cl py         
+     8      2.468625  1 C  py                 9      2.063869  1 C  pz         
+    37     -1.763921  6 Cl pz                33     -1.117305  6 Cl pz         
+    30     -1.030546  6 Cl s                 31     -0.837845  6 Cl px         
+
+ Vector   28  Occ=0.000000D+00  E= 1.004927D+00
+              MO Center= -4.0D-01,  7.4D-01, -4.6D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.657605  1 C  s                 30     -2.500808  6 Cl s          
+     9      2.374347  1 C  pz                24     -2.141342  5 H  s          
+     8     -2.003761  1 C  py                34     -1.992709  6 Cl s          
+    22      1.125834  4 H  s                  7     -1.074751  1 C  px         
+    18     -0.954016  2 F  pz                 5     -0.852788  1 C  pz         
+
+
+ center of mass
+ --------------
+ x =  -0.48021822 y =   0.61144193 z =  -0.12976007
+
+ moments of inertia (a.u.)
+ ------------------
+          32.596913659713          -2.168610059862          -1.939691309711
+          -2.168610059862          27.226042562116          -1.565685067096
+          -1.939691309711          -1.565685067096          13.009561966911
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     5.85   2.05  0.66  3.97 -0.19 -0.64
+    2 F    9     7.58   2.00  0.81  4.12  0.48  0.17
+    3 H    1     0.60   0.98 -0.37
+    4 H    1     3.03   0.31  2.71
+    5 H    1     1.29   1.06  0.23
+    6 Cl  17    17.65   2.00  1.96  5.95  1.11  3.35  1.29  1.99
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -1.099601      0.000000    -16.681307
+     1   0 1 0      0.140889      0.000000     22.207053
+     1   0 0 1      4.709347      0.000000     -5.492551
+
+     2   2 0 0    -23.053763      0.000000     11.032733
+     2   1 1 0     -0.926686      0.000000     -9.392472
+     2   1 0 1      4.988932      0.000000      2.149343
+     2   0 2 0    -20.110242      0.000000     19.065829
+     2   0 1 1      4.827008      0.000000     -3.005811
+     2   0 0 2    -27.707112      0.000000     14.280623
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.578987   1.056218  -0.874118    1.131015 -19.676023  19.575236
+   2 F      -0.259051   0.892825   0.661597   -8.932180 -11.847934 -26.064563
+   3 H      -0.145774   1.486100  -0.015974   -1.833868  -4.882300   0.442070
+   4 H       0.618398   0.961634  -2.080972   -0.344915  -0.145163   0.443245
+   5 H      -1.531063   0.953222   0.452027    3.030054  -0.937053  -0.971656
+   6 Cl     -0.577499   0.260786  -0.268076    6.949894  37.488474   6.575668
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   6 energy=       -569.063313
+ string: running bead                     7
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.61612968    0.91479227   -0.82768529     2.000
+     2    0.36890864    1.16621912    1.42752313     1.720
+     3   -0.13473512    1.50957708    0.02200955     1.300
+     4    0.63416370    0.99517175   -2.15889686     1.300
+     5   -1.86140218    1.33750447    0.01617651     1.300
+     6   -0.90433135   -0.29253024   -0.49374074     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     19,     0 )       0
+    2 (     19,     0 )       0
+    3 (      0,     0 )       0
+    4 (     11,     0 )       0
+    5 (      6,     0 )       0
+    6 (     21,     0 )       0
+ number of -cosmo- surface points =       76
+ molecular surface =     67.540 angstrom**2
+ molecular volume  =     42.373 angstrom**3
+ G(cav/disp)       =      1.198 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     118.4s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     118.4s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -586.0503347720  6.15D+00  1.58D+00    118.4
+                 2     -587.4896644908  1.87D+00  4.36D-01    118.5
+                 3     -587.6887545220  9.07D-01  2.29D-01    118.6
+                 4     -587.7115770179  1.78D-01  4.35D-02    118.7
+                 5     -587.7143644514  1.94D-02  1.17D-02    118.8
+                 6     -587.7145882880  5.12D-03  2.41D-03    119.0
+                 7     -587.7146016818  2.12D-03  9.33D-04    119.2
+                 8     -587.7146037103  8.71D-04  3.78D-04    119.5
+                 9     -587.7146040444  3.56D-04  1.54D-04    119.8
+                10     -587.7146040995  1.46D-04  6.31D-05    120.2
+                11     -587.7146041082  5.96D-05  2.58D-05    120.6
+                12     -587.7146041117  2.44D-05  1.06D-05    120.9
+                13     -587.7146041087  1.00D-05  4.34D-06    121.1
+                14     -587.7146041098  4.08D-06  1.79D-06    121.3
+                15     -587.7146041079  1.68D-06  7.36D-07    121.5
+                16     -587.7146041086  6.93D-07  3.22D-07    121.7
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -587.7146041086
+ (electrostatic) solvation energy =       587.7146041086 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -587.714604108555
+      One-electron energy =  -1229.742644444260
+      Two-electron energy =    427.773212001842
+ Nuclear repulsion energy =    206.312775513759
+             COSMO energy =      7.942052820105
+
+        Time for solution =      3.3s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.3744
+    2  -25.9493
+    3  -11.9601
+    4  -10.9033
+    5   -8.4199
+    6   -8.3360
+    7   -8.3308
+    8   -2.0366
+    9   -1.3920
+   10   -1.2383
+   11   -1.0778
+   12   -0.9026
+   13   -0.5807
+   14   -0.5654
+   15   -0.4093
+   16   -0.3449
+   17   -0.1977
+   18   -0.0789
+   19    0.2623
+   20    0.3006
+   21    0.4909
+   22    0.5674
+   23    0.6117
+   24    0.7535
+   25    0.8240
+   26    0.8715
+   27    0.9327
+   28    1.0269
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    9  Occ=2.000000D+00  E=-1.391975D+00
+              MO Center= -5.8D-01,  4.2D-01, -8.4D-02, r^2= 8.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.446000  2 F  s                  3      0.331687  1 C  px         
+    26      0.317229  6 Cl s                 30     -0.295162  6 Cl s          
+    23     -0.244367  5 H  s                 34     -0.204541  6 Cl s          
+    31      0.171485  6 Cl px                 1      0.165718  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-1.238330D+00
+              MO Center= -1.2D-01,  1.7D-01, -5.8D-01, r^2= 6.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.408639  1 C  s                  3      0.298749  1 C  px         
+     5     -0.285452  1 C  pz                26     -0.282187  6 Cl s          
+     4     -0.265242  1 C  py                30      0.218231  6 Cl s          
+    31      0.199096  6 Cl px                33     -0.180917  6 Cl pz         
+
+ Vector   11  Occ=2.000000D+00  E=-1.077762D+00
+              MO Center= -2.9D-02,  5.0D-01,  3.8D-01, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.625129  1 C  s                 15     -0.627686  2 F  s          
+    34     -0.514922  6 Cl s                  5      0.357597  1 C  pz         
+     3      0.292768  1 C  px                14     -0.175204  2 F  pz         
+    19      0.172200  3 H  s                 10      0.167673  2 F  s          
+    20     -0.160810  3 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-9.026422D-01
+              MO Center= -1.4D-01,  4.0D-01,  5.4D-02, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.534842  6 Cl s                  6     -0.303451  1 C  s          
+    33      0.297712  6 Cl pz                30      0.277121  6 Cl s          
+    13     -0.253039  2 F  py                17     -0.242092  2 F  py         
+    20     -0.235014  3 H  s                 26     -0.224003  6 Cl s          
+    19     -0.216120  3 H  s                  5      0.208469  1 C  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-5.807328D-01
+              MO Center=  9.4D-02,  5.0D-01,  5.0D-01, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.702338  6 Cl s                 16      0.528699  2 F  px         
+    12      0.419158  2 F  px                 6     -0.405803  1 C  s          
+    18     -0.235012  2 F  pz                14     -0.211255  2 F  pz         
+
+ Vector   14  Occ=2.000000D+00  E=-5.654217D-01
+              MO Center= -1.5D-01,  1.8D-01,  2.2D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17     -0.376446  2 F  py                 6      0.370067  1 C  s          
+    13     -0.335590  2 F  py                32      0.291597  6 Cl py         
+    20     -0.275984  3 H  s                 16      0.262235  2 F  px         
+    30     -0.240670  6 Cl s                 36      0.239243  6 Cl py         
+    12      0.210817  2 F  px                34     -0.207120  6 Cl s          
+
+ Vector   15  Occ=2.000000D+00  E=-4.093148D-01
+              MO Center= -1.4D-01,  3.6D-01,  4.6D-02, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.428028  2 F  pz                 4      0.385868  1 C  py         
+    14      0.312787  2 F  pz                15     -0.304784  2 F  s          
+    33      0.264066  6 Cl pz                 8      0.246193  1 C  py         
+     3      0.233432  1 C  px                36     -0.222808  6 Cl py         
+    32     -0.213918  6 Cl py                16      0.211259  2 F  px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.449359D-01
+              MO Center= -1.7D-01,  4.0D-01,  2.7D-02, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.019073  6 Cl s                  6     -0.795199  1 C  s          
+     8      0.522255  1 C  py                 4      0.371363  1 C  py         
+     5     -0.366810  1 C  pz                18     -0.359561  2 F  pz         
+    17     -0.313128  2 F  py                 9     -0.287491  1 C  pz         
+    31     -0.278207  6 Cl px                14     -0.252986  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-1.977356D-01
+              MO Center= -4.1D-01, -1.1D-01, -2.7D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.851416  6 Cl px                 7     -0.630314  1 C  px         
+    37     -0.465481  6 Cl pz                36     -0.453942  6 Cl py         
+    31      0.412711  6 Cl px                 8      0.399128  1 C  py         
+    33     -0.328308  6 Cl pz                 3     -0.308569  1 C  px         
+    32     -0.275296  6 Cl py                 4      0.272871  1 C  py         
+
+ Vector   18  Occ=2.000000D+00  E=-7.888016D-02
+              MO Center= -3.3D-01,  4.0D-02, -1.1D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.774095  6 Cl s                 37     -0.755514  6 Cl pz         
+    35     -0.736461  6 Cl px                 7      0.551705  1 C  px         
+    24     -0.524372  5 H  s                 20     -0.510684  3 H  s          
+     9      0.498755  1 C  pz                22     -0.434997  4 H  s          
+     5      0.397426  1 C  pz                33     -0.368184  6 Cl pz         
+
+ Vector   19  Occ=0.000000D+00  E= 2.623353D-01
+              MO Center=  9.4D-02,  4.2D-01, -1.0D+00, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      2.078151  4 H  s                 24     -1.563016  5 H  s          
+     9      1.494215  1 C  pz                 7     -1.048255  1 C  px         
+     6     -0.771880  1 C  s                 34      0.749815  6 Cl s          
+    37     -0.677678  6 Cl pz                20     -0.350055  3 H  s          
+     5      0.263988  1 C  pz                 8      0.238594  1 C  py         
+
+ Vector   20  Occ=0.000000D+00  E= 3.006327D-01
+              MO Center= -1.1D+00,  5.7D-01, -5.7D-02, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.462712  1 C  s                 34     -2.737185  6 Cl s          
+    24     -2.394711  5 H  s                  7     -1.025551  1 C  px         
+    37      0.902680  6 Cl pz                36     -0.836669  6 Cl py         
+     8     -0.555615  1 C  py                20      0.519134  3 H  s          
+     9      0.161468  1 C  pz                18      0.155642  2 F  pz         
+
+ Vector   21  Occ=0.000000D+00  E= 4.908792D-01
+              MO Center= -6.1D-01,  2.8D-01, -6.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6     11.496256  1 C  s                 34    -11.421571  6 Cl s          
+    36     -4.262078  6 Cl py                 8     -2.685804  1 C  py         
+    24      1.846410  5 H  s                  9      1.477175  1 C  pz         
+    20     -1.366312  3 H  s                 35     -0.888505  6 Cl px         
+    30     -0.780638  6 Cl s                 37      0.769034  6 Cl pz         
+
+ Vector   22  Occ=0.000000D+00  E= 5.674451D-01
+              MO Center= -3.1D-03,  9.6D-01,  1.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      7.887201  6 Cl s                 20     -7.120119  3 H  s          
+    36      3.052815  6 Cl py                 8      2.548831  1 C  py         
+     9      1.447197  1 C  pz                 7      1.165476  1 C  px         
+     6     -1.067171  1 C  s                 37     -0.900300  6 Cl pz         
+    15      0.686969  2 F  s                 35      0.672205  6 Cl px         
+
+ Vector   23  Occ=0.000000D+00  E= 6.117265D-01
+              MO Center= -2.8D-01, -1.6D-03, -3.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      5.561791  6 Cl s                  6     -3.707817  1 C  s          
+    36      2.850084  6 Cl py                 9      1.317947  1 C  pz         
+    24     -1.293678  5 H  s                 15     -0.887751  2 F  s          
+     8      0.826799  1 C  py                 7      0.785390  1 C  px         
+    37     -0.783323  6 Cl pz                20     -0.590199  3 H  s          
+
+ Vector   24  Occ=0.000000D+00  E= 7.534885D-01
+              MO Center= -2.2D-01, -1.8D-01,  1.2D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.093482  1 C  s                 34     -3.804760  6 Cl s          
+     9      2.042718  1 C  pz                20     -1.564097  3 H  s          
+    30      1.046030  6 Cl s                 36     -0.958171  6 Cl py         
+    37     -0.932575  6 Cl pz                22      0.913783  4 H  s          
+    32     -0.577742  6 Cl py                35     -0.567692  6 Cl px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.240035D-01
+              MO Center= -3.0D-01, -1.2D-01, -7.8D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      5.803537  6 Cl s                  6     -2.331134  1 C  s          
+     8      2.217017  1 C  py                 7      2.054151  1 C  px         
+    20     -1.926338  3 H  s                 22     -1.821709  4 H  s          
+    37     -1.741038  6 Cl pz                36      0.940367  6 Cl py         
+    33      0.713167  6 Cl pz                32      0.607684  6 Cl py         
+
+ Vector   26  Occ=0.000000D+00  E= 8.714871D-01
+              MO Center= -2.7D-01,  6.8D-01, -4.8D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     12.661768  6 Cl s                 20     -6.909559  3 H  s          
+     6     -5.869507  1 C  s                  8      5.414303  1 C  py         
+    36      3.440141  6 Cl py                 7      1.982599  1 C  px         
+     9      1.835512  1 C  pz                24     -1.472801  5 H  s          
+    33     -0.818205  6 Cl pz                37     -0.638022  6 Cl pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.327323D-01
+              MO Center= -7.1D-01,  5.3D-02, -2.9D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24     -2.225801  5 H  s                  6      2.202401  1 C  s          
+    35     -1.669332  6 Cl px                34     -1.505148  6 Cl s          
+    20      1.450669  3 H  s                  8     -1.342086  1 C  py         
+    31      1.182506  6 Cl px                 9      1.165547  1 C  pz         
+    30     -1.111628  6 Cl s                 22      1.042984  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.026872D+00
+              MO Center= -4.3D-01,  4.4D-01, -4.0D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      3.705464  1 C  px                 9     -3.390013  1 C  pz         
+    24      3.380311  5 H  s                 22     -2.401945  4 H  s          
+     6     -2.070604  1 C  s                 30      1.179115  6 Cl s          
+     3     -0.857148  1 C  px                35     -0.815574  6 Cl px         
+    15      0.575270  2 F  s                  5      0.521838  1 C  pz         
+
+
+ center of mass
+ --------------
+ x =  -0.48384679 y =   0.38811996 z =  -0.03209735
+
+ moments of inertia (a.u.)
+ ------------------
+          93.666586587849         -21.538640069400         -29.253774222498
+         -21.538640069400          83.591085416757         -26.342865968901
+         -29.253774222498         -26.342865968901          57.082065381032
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.28   2.03  0.56  3.76  0.23 -0.29
+    2 F    9     9.63   1.99  0.43  2.67  1.54  3.00
+    3 H    1     0.96   0.63  0.33
+    4 H    1     0.87   0.44  0.43
+    5 H    1     0.90   0.57  0.33
+    6 Cl  17    17.36   2.00  1.97  5.93  1.01  3.01  1.14  2.31
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0      0.357756      0.000000    -17.112207
+     1   0 1 0      0.771426      0.000000     14.853965
+     1   0 0 1     -0.444865      0.000000     -2.632707
+
+     2   2 0 0    -20.011497      0.000000     21.290530
+     2   1 1 0     -2.540587      0.000000      2.925598
+     2   1 0 1     -1.450807      0.000000     13.987818
+     2   0 2 0    -22.631536      0.000000     23.774538
+     2   0 1 1     -0.821818      0.000000     10.802050
+     2   0 0 2    -20.633657      0.000000     31.256619
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.616130   0.914792  -0.827685   -2.112850 -11.258578   5.220640
+   2 F       0.368909   1.166219   1.427523   -0.921055  -0.343138  -1.902875
+   3 H      -0.134735   1.509577   0.022010   -0.648995  -1.260850  -0.511459
+   4 H       0.634164   0.995172  -2.158897   -0.072578  -0.179527   0.084083
+   5 H      -1.861402   1.337504   0.016177    0.407999  -0.452021  -0.118644
+   6 Cl     -0.904331  -0.292530  -0.493741    3.347479  13.494114  -2.771744
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   7 energy=       -587.714604
+ string: running bead                     8
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.61678226    0.91434331   -0.82797782     2.000
+     2    1.00784942    1.21582884    2.41672222     1.720
+     3    0.02984649    1.34714588    0.31777017     1.300
+     4    0.64386516    1.01815623   -2.21470081     1.300
+     5   -2.04511248    1.60669518   -0.32277049     1.300
+     6   -1.23230059   -1.01907113   -0.69023552     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     23,     0 )       0
+    3 (      0,     0 )       0
+    4 (     11,     0 )       0
+    5 (     10,     0 )       0
+    6 (     23,     0 )       0
+ number of -cosmo- surface points =       85
+ molecular surface =     82.585 angstrom**2
+ molecular volume  =     51.282 angstrom**3
+ G(cav/disp)       =      1.273 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     121.9s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     121.9s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -593.5823512587  3.39D+00  7.97D-01    122.0
+                 2     -594.1990213016  1.44D+00  4.75D-01    122.1
+                 3     -594.2754363634  4.79D-01  1.61D-01    122.1
+                 4     -594.2806892907  5.50D-02  1.13D-02    122.2
+                 5     -594.2809917819  2.57D-03  9.58D-04    122.3
+                 6     -594.2809928034  3.19D-04  1.28D-04    122.5
+                 7     -594.2809928145  4.81D-05  1.77D-05    122.8
+                 8     -594.2809928246  7.48D-06  2.49D-06    123.0
+                 9     -594.2809928283  1.22D-06  3.64D-07    123.1
+                10     -594.2809928281  2.23D-07  6.66D-08    123.2
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -594.2809928281
+ (electrostatic) solvation energy =       594.2809928281 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -594.280992828103
+      One-electron energy =  -1112.246081929444
+      Two-electron energy =    373.329089987756
+ Nuclear repulsion energy =    137.195808766564
+             COSMO energy =      7.440190347022
+
+        Time for solution =      1.3s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0418
+    2  -25.8238
+    3  -11.0823
+    4  -10.4941
+    5   -7.9659
+    6   -7.9418
+    7   -7.9403
+    8   -1.4697
+    9   -1.2890
+   10   -0.8898
+   11   -0.8230
+   12   -0.7430
+   13   -0.5978
+   14   -0.4033
+   15   -0.3760
+   16   -0.3627
+   17   -0.3202
+   18   -0.2293
+   19    0.3226
+   20    0.3397
+   21    0.4576
+   22    0.6031
+   23    0.6897
+   24    0.7816
+   25    0.8359
+   26    0.8758
+   27    0.9078
+   28    1.1483
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.469654D+00
+              MO Center= -4.5D-01,  6.8D-02, -2.6D-01, r^2= 7.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.412336  6 Cl s                  6      0.350904  1 C  s          
+    26     -0.348296  6 Cl s                  1     -0.200407  1 C  s          
+    32      0.199359  6 Cl py                 2      0.197907  1 C  s          
+     4     -0.187184  1 C  py                15      0.158221  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.289046D+00
+              MO Center=  4.1D-01,  5.9D-01,  1.1D+00, r^2= 8.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.763830  2 F  s                 10     -0.238413  2 F  s          
+    11      0.217829  2 F  s                 30     -0.152688  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.898063D-01
+              MO Center= -3.7D-01,  3.2D-01, -1.6D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.494528  1 C  s                 34     -0.409634  6 Cl s          
+    30     -0.293937  6 Cl s                  5      0.270339  1 C  pz         
+    26      0.224545  6 Cl s                 15     -0.211757  2 F  s          
+     9      0.208510  1 C  pz                 4      0.205697  1 C  py         
+    19      0.193252  3 H  s                 33      0.168995  6 Cl pz         
+
+ Vector   11  Occ=2.000000D+00  E=-8.229841D-01
+              MO Center= -2.8D-01,  2.7D-01, -4.1D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.371137  1 C  px                31      0.299172  6 Cl px         
+     6      0.292744  1 C  s                  7      0.251591  1 C  px         
+    34     -0.205141  6 Cl s                 21      0.157072  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-7.430348D-01
+              MO Center= -4.2D-01,  2.9D-02, -3.8D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.477199  6 Cl s                  5      0.291775  1 C  pz         
+    33      0.284394  6 Cl pz                 9      0.266736  1 C  pz         
+     6     -0.223510  1 C  s                 30      0.215614  6 Cl s          
+    26     -0.174156  6 Cl s                 32     -0.169367  6 Cl py         
+    20     -0.165176  3 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-5.978423D-01
+              MO Center= -5.9D-01, -2.5D-01, -4.6D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.536539  6 Cl s                 32     -0.428579  6 Cl py         
+     4      0.375415  1 C  py                28      0.225899  6 Cl py         
+    31     -0.212838  6 Cl px                 8      0.190220  1 C  py         
+     6     -0.154170  1 C  s          
+
+ Vector   14  Occ=2.000000D+00  E=-4.033201D-01
+              MO Center=  1.9D-01,  3.7D-01,  7.0D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.347354  2 F  py                18     -0.347288  2 F  pz         
+    20      0.304249  3 H  s                 37     -0.304296  6 Cl pz         
+    14     -0.293592  2 F  pz                13      0.285764  2 F  py         
+    33     -0.274879  6 Cl pz                 6     -0.188531  1 C  s          
+
+ Vector   15  Occ=2.000000D+00  E=-3.760431D-01
+              MO Center=  5.1D-01,  6.2D-01,  1.2D+00, r^2= 5.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.549684  2 F  px                12      0.435773  2 F  px         
+    18     -0.258854  2 F  pz                14     -0.203029  2 F  pz         
+    17     -0.185526  2 F  py                 7      0.157986  1 C  px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.627057D-01
+              MO Center=  4.2D-01,  5.6D-01,  1.1D+00, r^2= 9.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.461641  2 F  py                13      0.365121  2 F  py         
+    16      0.296273  2 F  px                18      0.291430  2 F  pz         
+    12      0.231439  2 F  px                14      0.225111  2 F  pz         
+    33      0.183005  6 Cl pz                34     -0.169393  6 Cl s          
+
+ Vector   17  Occ=2.000000D+00  E=-3.202263D-01
+              MO Center= -5.2D-01, -2.5D-01, -3.8D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.515888  6 Cl px                31      0.412257  6 Cl px         
+    37     -0.347880  6 Cl pz                33     -0.303637  6 Cl pz         
+    22     -0.226992  4 H  s                 36     -0.214980  6 Cl py         
+     7     -0.210274  1 C  px                24      0.209089  5 H  s          
+    32     -0.188982  6 Cl py                27     -0.181920  6 Cl px         
+
+ Vector   18  Occ=2.000000D+00  E=-2.293079D-01
+              MO Center= -2.3D-01,  9.9D-02,  1.0D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -0.467687  6 Cl pz                 6      0.464652  1 C  s          
+     9      0.464188  1 C  pz                35     -0.373707  6 Cl px         
+    18      0.346029  2 F  pz                33     -0.302790  6 Cl pz         
+     7      0.298530  1 C  px                20     -0.293453  3 H  s          
+     5      0.280011  1 C  pz                14      0.265963  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 3.226282D-01
+              MO Center= -8.9D-02,  3.6D-01, -9.1D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.604848  1 C  s                 22     -1.622687  4 H  s          
+    34     -0.988505  6 Cl s                 24     -0.931734  5 H  s          
+     9     -0.908173  1 C  pz                36     -0.658832  6 Cl py         
+    37      0.470656  6 Cl pz                20      0.342502  3 H  s          
+    35     -0.213886  6 Cl px                 5     -0.168523  1 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 3.397218D-01
+              MO Center= -9.0D-01,  6.9D-01, -5.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      2.479501  5 H  s                  7      1.778298  1 C  px         
+    22     -1.669534  4 H  s                  6     -1.452579  1 C  s          
+     9     -1.145347  1 C  pz                34      0.580950  6 Cl s          
+    36      0.507536  6 Cl py                 8     -0.322067  1 C  py         
+    35     -0.279876  6 Cl px                37      0.231899  6 Cl pz         
+
+ Vector   21  Occ=0.000000D+00  E= 4.575906D-01
+              MO Center= -7.4D-01, -6.5D-01, -3.8D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -4.691263  6 Cl s                  6      4.274881  1 C  s          
+    36     -2.982679  6 Cl py                 8     -2.109665  1 C  py         
+    24      1.123071  5 H  s                 35     -1.055156  6 Cl px         
+    20     -0.621653  3 H  s                  9      0.523066  1 C  pz         
+    22      0.486395  4 H  s                  4     -0.241517  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 6.030819D-01
+              MO Center= -2.8D-02,  8.1D-01,  3.3D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      3.996490  3 H  s                  6     -2.909693  1 C  s          
+     9     -1.459517  1 C  pz                36     -0.895429  6 Cl py         
+     7     -0.743592  1 C  px                15     -0.686851  2 F  s          
+    34     -0.674481  6 Cl s                 32      0.414735  6 Cl py         
+    30      0.393062  6 Cl s                 37      0.388343  6 Cl pz         
+
+ Vector   23  Occ=0.000000D+00  E= 6.897313D-01
+              MO Center= -3.8D-01,  2.2D-01, -3.8D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      3.107561  3 H  s                  8     -1.881227  1 C  py         
+     9     -1.464075  1 C  pz                30     -1.348683  6 Cl s          
+     7     -1.339210  1 C  px                34     -0.805598  6 Cl s          
+    36     -0.734854  6 Cl py                 6     -0.474188  1 C  s          
+    15     -0.468920  2 F  s                 37      0.422616  6 Cl pz         
+
+ Vector   24  Occ=0.000000D+00  E= 7.815816D-01
+              MO Center= -7.0D-01, -2.0D-01, -6.4D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.316528  6 Cl s                  8      0.911444  1 C  py         
+    20     -0.861232  3 H  s                 33      0.735582  6 Cl pz         
+    37     -0.724717  6 Cl pz                31      0.691458  6 Cl px         
+    35     -0.471762  6 Cl px                30     -0.378689  6 Cl s          
+    24     -0.351960  5 H  s                 15      0.327227  2 F  s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.359153D-01
+              MO Center= -3.0D-01, -5.5D-01, -6.5D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.657154  6 Cl s                 35      0.973389  6 Cl px         
+    22     -0.967981  4 H  s                 37     -0.913945  6 Cl pz         
+    20     -0.905412  3 H  s                  7      0.847427  1 C  px         
+     8      0.802475  1 C  py                31     -0.753944  6 Cl px         
+    24      0.628164  5 H  s                 33      0.603725  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.757624D-01
+              MO Center= -9.0D-01,  4.1D-02, -3.6D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      4.204454  6 Cl s                 20     -2.235563  3 H  s          
+     8      1.899883  1 C  py                 7      1.581987  1 C  px         
+    36      1.420811  6 Cl py                 9      1.214105  1 C  pz         
+    30     -0.948949  6 Cl s                 24     -0.851922  5 H  s          
+     6     -0.746969  1 C  s                 31      0.491851  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.077868D-01
+              MO Center= -1.9D-01,  2.7D-01, -6.1D-02, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      3.334984  3 H  s                 34     -2.346486  6 Cl s          
+     8     -1.558057  1 C  py                35     -0.823661  6 Cl px         
+    37     -0.747201  6 Cl pz                15     -0.660963  2 F  s          
+    33      0.603478  6 Cl pz                36     -0.525009  6 Cl py         
+    32     -0.443226  6 Cl py                24     -0.380589  5 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.148317D+00
+              MO Center= -2.1D-01,  4.4D-01, -1.8D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      2.470764  1 C  px                 9     -2.330921  1 C  pz         
+    24      1.888589  5 H  s                 22     -1.477407  4 H  s          
+     8     -0.868064  1 C  py                 3     -0.637496  1 C  px         
+     5      0.588676  1 C  pz                34     -0.520441  6 Cl s          
+    21     -0.455295  4 H  s                 20      0.388032  3 H  s          
+
+
+ center of mass
+ --------------
+ x =  -0.47438445 y =   0.03534178 z =   0.13921160
+
+ moments of inertia (a.u.)
+ ------------------
+         219.481739852074         -58.972949122420         -85.939992444284
+         -58.972949122420         205.734185007297         -68.632566231974
+         -85.939992444284         -68.632566231974         145.894620010231
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     7.07   1.99  0.48  2.56  0.83  1.22
+    2 F    9     9.81   1.98  0.42  2.50  1.55  3.36
+    3 H    1     0.55   0.56 -0.01
+    4 H    1     0.77   0.50  0.27
+    5 H    1     0.79   0.56  0.23
+    6 Cl  17    17.00   2.00  1.96  5.91  1.11  3.27  1.00  1.75
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.378020      0.000000    -16.950560
+     1   0 1 0     -0.146494      0.000000      3.076308
+     1   0 0 1     -1.684221      0.000000      2.828928
+
+     2   2 0 0    -19.898895      0.000000     41.837905
+     2   1 1 0     -2.379318      0.000000     26.403171
+     2   1 0 1     -3.040859      0.000000     38.688758
+     2   0 2 0    -22.072083      0.000000     41.407815
+     2   0 1 1     -2.444024      0.000000     31.514911
+     2   0 0 2    -23.997216      0.000000     69.887485
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.616782   0.914343  -0.827978   -0.414032  -1.830625   0.778061
+   2 F       1.007849   1.215829   2.416722   -0.086291  -0.003593  -0.186028
+   3 H       0.029846   1.347146   0.317770   -0.364540  -0.279073  -0.502174
+   4 H       0.643865   1.018156  -2.214701   -0.043967  -0.106223   0.069151
+   5 H      -2.045112   1.606695  -0.322770    0.181409  -0.269413  -0.003417
+   6 Cl     -1.232301  -1.019071  -0.690236    0.727421   2.488926  -0.155593
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   8 energy=       -594.280993
+ string: running bead                     9
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.61741458    0.91433946   -0.82784347     2.000
+     2    1.55316462    1.30178776    3.48754496     1.720
+     3    0.16758579    1.19336837    0.66101601     1.300
+     4    0.65647570    1.03622216   -2.29178013     1.300
+     5   -2.17605663    1.85422059   -0.68393625     1.300
+     6   -1.56455914   -1.76141076   -0.86440443     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     20,     0 )       0
+    2 (     28,     0 )       0
+    3 (      3,     0 )       0
+    4 (     12,     0 )       0
+    5 (     12,     0 )       0
+    6 (     24,     0 )       0
+ number of -cosmo- surface points =       99
+ molecular surface =     95.502 angstrom**2
+ molecular volume  =     59.202 angstrom**3
+ G(cav/disp)       =      1.338 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     123.4s
 
 
  Loading old vectors from job with title :
@@ -55102,281 +53874,289 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.808D+04 #integrals = 1.677D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.7541855794  5.36D-02  1.51D-02    121.1
-                 2     -595.7543657158  8.92D-04  3.34D-04    121.1
-                 3     -595.7543650044  6.20D-05  3.10D-05    121.2
-                 4     -595.7543651670  3.96D-06  1.73D-06    121.3
-                 5     -595.7543651114  3.90D-07  1.21D-07    121.3
+                 1     -595.0769347828  2.00D+00  7.08D-01    123.4
+                 2     -595.4412508100  1.56D+00  6.70D-01    123.5
+                 3     -595.4842775669  5.20D-01  2.21D-01    123.6
+                 4     -595.4933454135  2.05D-01  8.72D-02    123.7
+                 5     -595.4943863034  7.78D-03  2.94D-03    123.8
+                 6     -595.4943926782  2.88D-04  1.56D-04    124.0
+                 7     -595.4943926929  4.02D-05  2.25D-05    124.2
+                 8     -595.4943926901  5.69D-06  3.18D-06    124.3
+                 9     -595.4943926890  8.11D-07  4.42D-07    124.5
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7543651114
- (electrostatic) solvation energy =       595.7543651114 (******** kcal/mol)
+                 sol phase energy =      -595.4943926890
+ (electrostatic) solvation energy =       595.4943926890 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.754365111392
-      One-electron energy =  -1001.677848724138
-      Two-electron energy =    318.317403326291
- Nuclear repulsion energy =     81.081422835967
-             COSMO energy =      6.524657450489
+         Total SCF energy =   -595.494392689012
+      One-electron energy =  -1044.889642791063
+      Two-electron energy =    340.106866215392
+ Nuclear repulsion energy =    102.340188501204
+             COSMO energy =      6.948195385455
 
-        Time for solution =      0.4s
+        Time for solution =      1.1s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9727
-    2  -26.0990
-    3  -11.2221
-    4  -10.3617
-    5   -7.8245
-    6   -7.8245
-    7   -7.8245
-    8   -1.5161
-    9   -0.9485
-   10   -0.9267
-   11   -0.6553
-   12   -0.6421
-   13   -0.6025
-   14   -0.5082
-   15   -0.5080
-   16   -0.3629
-   17   -0.3627
-   18   -0.3595
-   19    0.3005
-   20    0.3286
-   21    0.3640
-   22    0.3812
-   23    0.7404
-   24    0.8681
-   25    0.8701
-   26    0.8764
-   27    0.9493
-   28    0.9590
+    1 -104.0650
+    2  -25.8062
+    3  -11.1164
+    4  -10.4733
+    5   -7.9385
+    6   -7.9318
+    7   -7.9315
+    8   -1.2445
+    9   -1.2284
+   10   -0.8868
+   11   -0.6750
+   12   -0.6480
+   13   -0.5600
+   14   -0.4130
+   15   -0.4108
+   16   -0.3452
+   17   -0.3449
+   18   -0.3187
+   19    0.3114
+   20    0.3568
+   21    0.3672
+   22    0.5572
+   23    0.7617
+   24    0.7747
+   25    0.8210
+   26    0.8235
+   27    0.9042
+   28    0.9928
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    9  Occ=2.000000D+00  E=-9.485003D-01
-              MO Center=  1.4D-01, -8.5D-01,  5.3D-02, r^2= 3.0D+00
+ Vector    8  Occ=2.000000D+00  E=-1.244543D+00
+              MO Center=  1.8D-01,  2.6D-01,  8.2D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.456117  6 Cl s                 30      0.453277  6 Cl s          
-    26     -0.378991  6 Cl s                  6      0.321006  1 C  s          
+    15      0.609557  2 F  s                 30      0.301907  6 Cl s          
+     6      0.258571  1 C  s                 26     -0.233244  6 Cl s          
+    10     -0.186285  2 F  s                 11      0.168032  2 F  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.266812D-01
-              MO Center= -9.0D-04,  2.1D-01,  2.7D-02, r^2= 3.3D+00
+ Vector    9  Occ=2.000000D+00  E=-1.228447D+00
+              MO Center=  1.5D-02,  1.2D-01,  5.7D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.481377  1 C  s                 34     -0.334303  6 Cl s          
-    30     -0.318788  6 Cl s                 26      0.269703  6 Cl s          
-    15     -0.221578  2 F  s                  2      0.175756  1 C  s          
-     1     -0.166094  1 C  s          
+    15      0.546851  2 F  s                  6     -0.364581  1 C  s          
+    30     -0.354469  6 Cl s                 26      0.274324  6 Cl s          
+    34     -0.174603  6 Cl s                 10     -0.169836  2 F  s          
+    11      0.156654  2 F  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.552800D-01
-              MO Center= -1.9D-01,  1.8D+00,  7.2D-02, r^2= 1.4D+00
+ Vector   10  Occ=2.000000D+00  E=-8.867800D-01
+              MO Center= -5.1D-01,  1.2D-02, -3.7D-01, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.311583  2 F  pz                14      0.288830  2 F  pz         
-     5      0.242458  1 C  pz                 9      0.215057  1 C  pz         
-    16      0.204380  2 F  px                12      0.188702  2 F  px         
-    19      0.153069  3 H  s          
+     6      0.584364  1 C  s                 34     -0.469197  6 Cl s          
+    30     -0.364239  6 Cl s                 26      0.289965  6 Cl s          
+     1     -0.163927  1 C  s                  2      0.152359  1 C  s          
 
- Vector   12  Occ=2.000000D+00  E=-6.420818D-01
-              MO Center= -2.4D-01,  1.9D+00, -5.7D-03, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-6.749712D-01
+              MO Center= -4.0D-01,  3.1D-01, -5.7D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.353243  2 F  px                12      0.326585  2 F  px         
-     7      0.230821  1 C  px                 3      0.226030  1 C  px         
-    18     -0.209871  2 F  pz                14     -0.194004  2 F  pz         
+     3      0.306553  1 C  px                 7      0.262787  1 C  px         
+    31      0.215468  6 Cl px                21      0.195378  4 H  s          
+    23     -0.190499  5 H  s                  5     -0.161574  1 C  pz         
+     9     -0.151332  1 C  pz         
 
- Vector   13  Occ=2.000000D+00  E=-6.025217D-01
-              MO Center= -2.1D-01,  2.2D+00,  1.2D-01, r^2= 1.3D+00
+ Vector   12  Occ=2.000000D+00  E=-6.479621D-01
+              MO Center= -3.6D-01,  2.0D-01, -2.8D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.463267  2 F  py                13      0.389530  2 F  py         
-     4     -0.256339  1 C  py                18      0.186645  2 F  pz         
-    14      0.162514  2 F  pz                 8     -0.155614  1 C  py         
+     5      0.324903  1 C  pz                 9      0.293705  1 C  pz         
+    33      0.233458  6 Cl pz                19      0.209841  3 H  s          
+     3      0.178758  1 C  px                 7      0.150818  1 C  px         
 
- Vector   14  Occ=2.000000D+00  E=-5.082334D-01
-              MO Center= -3.0D-01,  1.7D+00,  1.2D-01, r^2= 1.6D+00
+ Vector   13  Occ=2.000000D+00  E=-5.599879D-01
+              MO Center= -6.7D-01, -4.2D-01, -5.1D-01, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.437574  2 F  px                12      0.369319  2 F  px         
-     3     -0.286494  1 C  px                24      0.221237  5 H  s          
-    23      0.202978  5 H  s                 19     -0.164568  3 H  s          
+    32      0.452603  6 Cl py                34     -0.356695  6 Cl s          
+     4     -0.312723  1 C  py                 8     -0.248407  1 C  py         
+    28     -0.209018  6 Cl py                31      0.199441  6 Cl px         
+    36      0.189620  6 Cl py         
 
- Vector   15  Occ=2.000000D+00  E=-5.079936D-01
-              MO Center= -7.5D-02,  1.7D+00, -2.8D-02, r^2= 1.6D+00
+ Vector   14  Occ=2.000000D+00  E=-4.129865D-01
+              MO Center= -6.0D-01, -6.0D-01, -4.0D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.424088  2 F  pz                14      0.358448  2 F  pz         
-     5     -0.283746  1 C  pz                22      0.226449  4 H  s          
-    21      0.206888  4 H  s                 19     -0.156367  3 H  s          
-     9     -0.151165  1 C  pz         
+    33      0.495773  6 Cl pz                37      0.468828  6 Cl pz         
+    31     -0.238905  6 Cl px                29     -0.226676  6 Cl pz         
+    35     -0.226038  6 Cl px                22      0.183587  4 H  s          
+     5     -0.152116  1 C  pz                21      0.152782  4 H  s          
 
- Vector   16  Occ=2.000000D+00  E=-3.629271D-01
-              MO Center=  2.8D-01, -1.8D+00,  8.3D-02, r^2= 1.3D+00
+ Vector   15  Occ=2.000000D+00  E=-4.107727D-01
+              MO Center= -6.5D-01, -5.2D-01, -2.4D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.580742  6 Cl pz                33      0.549870  6 Cl pz         
-    29     -0.263188  6 Cl pz         
+    31      0.459014  6 Cl px                35      0.441033  6 Cl px         
+    27     -0.210068  6 Cl px                32     -0.206931  6 Cl py         
+    33      0.203430  6 Cl pz                37      0.190717  6 Cl pz         
+    36     -0.188856  6 Cl py                24      0.175121  5 H  s          
+    20     -0.162016  3 H  s          
 
- Vector   17  Occ=2.000000D+00  E=-3.627406D-01
-              MO Center=  2.8D-01, -1.8D+00,  8.3D-02, r^2= 1.3D+00
+ Vector   16  Occ=2.000000D+00  E=-3.451693D-01
+              MO Center=  8.2D-01,  6.9D-01,  1.8D+00, r^2= 4.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.579549  6 Cl px                31      0.549109  6 Cl px         
-    27     -0.262784  6 Cl px         
+    16      0.573961  2 F  px                12      0.453768  2 F  px         
+    18     -0.263867  2 F  pz                14     -0.208420  2 F  pz         
 
- Vector   18  Occ=2.000000D+00  E=-3.595142D-01
-              MO Center=  2.7D-01, -1.8D+00,  8.5D-02, r^2= 1.4D+00
+ Vector   17  Occ=2.000000D+00  E=-3.449245D-01
+              MO Center=  8.2D-01,  6.8D-01,  1.8D+00, r^2= 4.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.575320  6 Cl py                32      0.552021  6 Cl py         
-    28     -0.263422  6 Cl py         
+    17      0.630444  2 F  py                13      0.498283  2 F  py         
 
- Vector   19  Occ=0.000000D+00  E= 3.004758D-01
-              MO Center= -6.4D-02,  1.1D+00,  1.0D-01, r^2= 2.6D+00
+ Vector   18  Occ=2.000000D+00  E=-3.187180D-01
+              MO Center=  5.8D-01,  5.6D-01,  1.4D+00, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.572054  1 C  s                 20     -1.163796  3 H  s          
-     8     -0.943467  1 C  py                24     -0.780690  5 H  s          
-    22     -0.774460  4 H  s                 15      0.355710  2 F  s          
-     4     -0.262556  1 C  py                17     -0.249009  2 F  py         
-     7      0.234880  1 C  px                 9      0.171324  1 C  pz         
+    18      0.509626  2 F  pz                14      0.421027  2 F  pz         
+     6      0.383675  1 C  s                 20     -0.362492  3 H  s          
+     9      0.288917  1 C  pz                16      0.227489  2 F  px         
+    12      0.188285  2 F  px                37     -0.175904  6 Cl pz         
+     5      0.171546  1 C  pz                 7      0.150307  1 C  px         
 
- Vector   20  Occ=0.000000D+00  E= 3.285556D-01
-              MO Center= -3.0D-01,  9.8D-01, -4.1D-01, r^2= 2.6D+00
+ Vector   19  Occ=0.000000D+00  E= 3.114290D-01
+              MO Center= -4.8D-01,  2.3D-01, -7.2D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.544901  1 C  s                 22     -1.074186  4 H  s          
-    24     -1.003317  5 H  s                  9     -0.588598  1 C  pz         
-    15     -0.383499  2 F  s                 17      0.366591  2 F  py         
-     7     -0.340449  1 C  px                 8      0.222917  1 C  py         
-    13      0.199216  2 F  py                30      0.198325  6 Cl s          
+     6      2.838778  1 C  s                 22     -1.193704  4 H  s          
+    34     -1.136659  6 Cl s                 24     -1.111279  5 H  s          
+    36     -1.019900  6 Cl py                 9     -0.509776  1 C  pz         
+     8     -0.400389  1 C  py                 7     -0.346153  1 C  px         
+    35     -0.344154  6 Cl px                 1     -0.164497  1 C  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.639550D-01
-              MO Center= -3.8D-01,  7.9D-01, -4.3D-01, r^2= 2.7D+00
+ Vector   20  Occ=0.000000D+00  E= 3.568453D-01
+              MO Center= -2.1D-01,  5.1D-02, -7.7D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.507035  5 H  s                 22      1.441415  4 H  s          
-     7     -1.194002  1 C  px                 9      0.659950  1 C  pz         
-     3     -0.280468  1 C  px                 8     -0.167580  1 C  py         
-     5      0.156050  1 C  pz         
+    22      1.550797  4 H  s                 34     -1.250792  6 Cl s          
+    36     -1.228722  6 Cl py                 8     -1.144449  1 C  py         
+     7     -0.909299  1 C  px                 9      0.821367  1 C  pz         
+     6      0.557570  1 C  s                 35     -0.352317  6 Cl px         
+    20     -0.226801  3 H  s                  4     -0.220083  1 C  py         
 
- Vector   22  Occ=0.000000D+00  E= 3.811560D-01
-              MO Center=  2.5D-01,  1.0D+00,  6.0D-01, r^2= 2.3D+00
+ Vector   21  Occ=0.000000D+00  E= 3.672063D-01
+              MO Center= -8.7D-01,  7.2D-01, -5.8D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.824754  3 H  s                  9     -1.130355  1 C  pz         
-     6     -0.740834  1 C  s                 22     -0.579368  4 H  s          
-     7     -0.570169  1 C  px                24     -0.536596  5 H  s          
-     8     -0.501491  1 C  py                15      0.378205  2 F  s          
-    17     -0.312387  2 F  py                 5     -0.232948  1 C  pz         
+    24      2.194478  5 H  s                  7      1.286993  1 C  px         
+     8     -1.127435  1 C  py                22     -1.127222  4 H  s          
+    34     -0.544036  6 Cl s                  9     -0.531703  1 C  pz         
+    36     -0.472845  6 Cl py                35     -0.447992  6 Cl px         
+     4     -0.188469  1 C  py                 3      0.172008  1 C  px         
 
- Vector   23  Occ=0.000000D+00  E= 7.403967D-01
-              MO Center=  2.6D-01, -1.7D+00,  7.2D-02, r^2= 2.8D+00
+ Vector   22  Occ=0.000000D+00  E= 5.572324D-01
+              MO Center= -1.0D-01,  3.4D-01,  1.8D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.742968  6 Cl s                 34     -1.603548  6 Cl s          
-    26     -0.417067  6 Cl s                  6     -0.386367  1 C  s          
-     4     -0.272329  1 C  py                 8      0.183555  1 C  py         
-    20      0.176150  3 H  s                 32     -0.162249  6 Cl py         
-    36      0.152952  6 Cl py         
+    20      2.940539  3 H  s                  6     -1.714807  1 C  s          
+     9     -1.589518  1 C  pz                 7     -0.942778  1 C  px         
+    30     -0.592560  6 Cl s                 15     -0.407254  2 F  s          
+    37      0.350090  6 Cl pz                34      0.321101  6 Cl s          
+    18      0.312443  2 F  pz                 8     -0.302762  1 C  py         
 
- Vector   24  Occ=0.000000D+00  E= 8.681412D-01
-              MO Center=  2.0D-01, -1.5D+00,  8.6D-02, r^2= 3.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.617111D-01
+              MO Center= -5.1D-01,  8.0D-02, -4.8D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.121086  6 Cl pz                37     -1.035995  6 Cl pz         
-     9     -0.555492  1 C  pz                29     -0.325850  6 Cl pz         
-    31     -0.283840  6 Cl px                21     -0.263577  4 H  s          
-    35      0.262912  6 Cl px                 5      0.179708  1 C  pz         
-    22     -0.171739  4 H  s                 19      0.164229  3 H  s          
+    34      1.521601  6 Cl s                 36      1.249378  6 Cl py         
+    30     -1.175713  6 Cl s                 20     -0.734254  3 H  s          
+    32     -0.669272  6 Cl py                24     -0.437911  5 H  s          
+     4      0.421456  1 C  py                22     -0.388921  4 H  s          
+    35      0.351054  6 Cl px                23      0.226566  5 H  s          
 
- Vector   25  Occ=0.000000D+00  E= 8.701163D-01
-              MO Center=  2.5D-01, -1.5D+00,  5.2D-02, r^2= 2.9D+00
+ Vector   24  Occ=0.000000D+00  E= 7.746877D-01
+              MO Center= -9.4D-01, -1.1D+00, -6.6D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.124993  6 Cl px                35     -1.041412  6 Cl px         
-     7     -0.519333  1 C  px                27     -0.326827  6 Cl px         
-    33      0.289700  6 Cl pz                37     -0.268340  6 Cl pz         
-    23     -0.247723  5 H  s                  9     -0.186393  1 C  pz         
-    24     -0.176113  5 H  s                 19      0.173523  3 H  s          
+    34      1.904133  6 Cl s                 30     -1.368656  6 Cl s          
+    32      0.729456  6 Cl py                 8      0.723101  1 C  py         
+    20     -0.724632  3 H  s                  7      0.376683  1 C  px         
+     9      0.347127  1 C  pz                31      0.306583  6 Cl px         
+    37     -0.293417  6 Cl pz                26      0.287441  6 Cl s          
 
- Vector   26  Occ=0.000000D+00  E= 8.764204D-01
-              MO Center=  1.7D-01, -1.1D+00,  4.7D-02, r^2= 3.6D+00
+ Vector   25  Occ=0.000000D+00  E= 8.210104D-01
+              MO Center= -6.6D-01, -8.4D-01, -3.9D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.032736  6 Cl py                36     -0.921109  6 Cl py         
-     4     -0.501066  1 C  py                 8      0.408008  1 C  py         
-     6     -0.328346  1 C  s                 28     -0.302316  6 Cl py         
-    20      0.165631  3 H  s                 31     -0.154586  6 Cl px         
+    33      0.840069  6 Cl pz                37     -0.766430  6 Cl pz         
+    35     -0.754385  6 Cl px                31      0.733070  6 Cl px         
+    20      0.620902  3 H  s                 34     -0.469188  6 Cl s          
+     9     -0.382597  1 C  pz                32     -0.367424  6 Cl py         
+     7     -0.307476  1 C  px                30      0.305972  6 Cl s          
 
- Vector   27  Occ=0.000000D+00  E= 9.492857D-01
-              MO Center= -1.7D-01,  8.3D-01, -1.6D-01, r^2= 3.0D+00
+ Vector   26  Occ=0.000000D+00  E= 8.234606D-01
+              MO Center= -9.4D-01, -9.1D-01, -3.7D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.189942  1 C  pz                 7      0.754179  1 C  px         
-     5     -0.620473  1 C  pz                19     -0.504918  3 H  s          
-     3     -0.406709  1 C  px                33      0.378492  6 Cl pz         
-    37     -0.377158  6 Cl pz                23      0.286593  5 H  s          
-    21      0.242661  4 H  s                 31      0.224764  6 Cl px         
+    35     -0.921211  6 Cl px                31      0.885461  6 Cl px         
+    37      0.812149  6 Cl pz                33     -0.801467  6 Cl pz         
+    36      0.366782  6 Cl py                24     -0.325480  5 H  s          
+    34      0.293809  6 Cl s                 27     -0.250828  6 Cl px         
+    22      0.242737  4 H  s                 32     -0.229980  6 Cl py         
 
- Vector   28  Occ=0.000000D+00  E= 9.589811D-01
-              MO Center= -7.2D-02,  9.1D-01,  7.8D-02, r^2= 2.9D+00
+ Vector   27  Occ=0.000000D+00  E= 9.042217D-01
+              MO Center= -2.8D-01,  4.2D-01, -4.1D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.116308  1 C  px                 9     -0.727287  1 C  pz         
-     3     -0.617438  1 C  px                21     -0.477877  4 H  s          
-    23      0.451230  5 H  s                  5      0.400226  1 C  pz         
-    35     -0.346696  6 Cl px                31      0.344060  6 Cl px         
-    37      0.233258  6 Cl pz                33     -0.232032  6 Cl pz         
+     9      0.867974  1 C  pz                 7      0.839910  1 C  px         
+    37     -0.566045  6 Cl pz                 5     -0.551114  1 C  pz         
+    19     -0.492232  3 H  s                  3     -0.434923  1 C  px         
+    23      0.357039  5 H  s                 20      0.354563  3 H  s          
+    35     -0.333485  6 Cl px                33      0.263924  6 Cl pz         
+
+ Vector   28  Occ=0.000000D+00  E= 9.928449D-01
+              MO Center= -2.4D-01,  4.1D-01, -2.3D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.565076  1 C  px                 9     -1.261329  1 C  pz         
+    21     -0.620376  4 H  s                 24      0.604047  5 H  s          
+     3     -0.567439  1 C  px                 5      0.486010  1 C  pz         
+    22     -0.465398  4 H  s                 23      0.416123  5 H  s          
+     8     -0.388759  1 C  py                37      0.277234  6 Cl pz         
 
 
  center of mass
  --------------
- x =   0.07380095 y =   0.05412005 z =   0.14126024
+ x =  -0.49245374 y =  -0.31561900 z =   0.34444645
 
  moments of inertia (a.u.)
  ------------------
-         967.671366212531         118.690974141495           0.126563401355
-         118.690974141495          27.200893237098          -4.666134921982
-           0.126563401355          -4.666134921982         981.504864299236
+         413.280295586477        -114.104219872504        -168.132771690883
+        -114.104219872504         387.956165154744        -135.036753268233
+        -168.132771690883        -135.036753268233         274.337922757178
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.22   1.99  0.38  1.53  1.03  1.28
-    2 F    9     9.46   1.98  0.44  2.45  1.55  3.03
-    3 H    1     0.77   0.51  0.26
-    4 H    1     0.79   0.48  0.30
-    5 H    1     0.78   0.48  0.30
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.14
+    1 C    6     7.09   1.99  0.38  1.90  1.24  1.58
+    2 F    9     9.83   1.98  0.42  2.48  1.57  3.38
+    3 H    1     0.63   0.52  0.11
+    4 H    1     0.75   0.49  0.26
+    5 H    1     0.74   0.53  0.21
+    6 Cl  17    16.96   2.00  1.96  5.91  1.12  3.15  0.84  1.99
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -55385,19 +54165,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.425327      0.000000      2.222150
-     1   0 1 0      2.231997      0.000000      3.447036
-     1   0 0 1     -0.294547      0.000000      4.521452
+     1   1 0 0     -0.943507      0.000000    -17.675506
+     1   0 1 0     -0.322804      0.000000     -8.658045
+     1   0 0 1     -2.871252      0.000000      9.411268
 
-     2   2 0 0    -20.462519      0.000000     12.936130
-     2   1 1 0      2.738378      0.000000    -57.146966
-     2   1 0 1      0.006866      0.000000      0.342927
-     2   0 2 0    -41.121569      0.000000    466.234809
-     2   0 1 1      0.021961      0.000000      2.068524
-     2   0 0 2    -20.110082      0.000000      6.744451
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -21.650091      0.000000     70.805726
+     2   1 1 0     -3.189870      0.000000     58.504347
+     2   1 0 1     -5.482916      0.000000     74.902883
+     2   0 2 0    -22.293358      0.000000     78.947634
+     2   0 1 1     -4.447032      0.000000     59.348395
+     2   0 0 2    -29.864433      0.000000    132.437960
 
                               NWChem Gradients Module
                               -----------------------
@@ -55414,42 +54191,67 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.289947   2.216138  -0.071463    0.001184  -0.026230  -0.003897
-   2 F      -0.488621   4.966439   0.281628    0.010629   0.020627   0.023067
-   3 H       0.738399   1.822959   1.572957   -0.011464   0.024199  -0.013355
-   4 H       0.740469   1.680325  -1.759034    0.001694  -0.012520  -0.003874
-   5 H      -2.106705   1.271979  -0.084517   -0.001378  -0.012382  -0.002215
-   6 Cl      0.528662  -3.489589   0.158010   -0.000665   0.006306   0.000275
+   1 C      -0.617415   0.914339  -0.827843   -0.019081  -0.145895   0.198309
+   2 F       1.553165   1.301788   3.487545   -0.031051  -0.004312  -0.074375
+   3 H       0.167586   1.193368   0.661016   -0.116037  -0.042899  -0.181464
+   4 H       0.656476   1.036222  -2.291780   -0.017942  -0.041616   0.035699
+   5 H      -2.176057   1.854221  -0.683936    0.077465  -0.101122   0.021453
+   6 Cl     -1.564559  -1.761411  -0.864404    0.106646   0.335843   0.000377
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.36   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.36   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
- neb: finished bead                     2
- neb: final energy  -595.75436511139151     
- neb: running bead                     3
+ string: finished bead   9 energy=       -595.494393
+ string: running bead                    10
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.61754590    0.91440632   -0.82781123     2.000
+     2    2.05658069    1.42222698    4.59323745     1.720
+     3    0.28824913    1.05127378    1.02855449     1.300
+     4    0.66204448    1.05539598   -2.39556347     1.300
+     5   -2.26523242    2.07868907   -1.04525349     1.300
+     6   -1.90197383   -2.51117415   -1.01286528     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     21,     0 )       0
+    2 (     30,     0 )       0
+    3 (     10,     0 )       0
+    4 (     14,     0 )       0
+    5 (     14,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      115
+ molecular surface =    109.020 angstrom**2
+ molecular volume  =     67.119 angstrom**3
+ G(cav/disp)       =      1.405 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -55458,31 +54260,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.32466341    2.07224502   -0.17652039     2.000
-     2   -0.31719265    5.03172631    0.59334729     1.720
-     3    0.65934381    1.88263992    1.46245257     1.300
-     4    0.69295288    1.57478269   -1.88208446     1.300
-     5   -2.17602853    1.17343423   -0.20270481     1.300
-     6    0.58784442   -3.26657673    0.30309076     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   176 )     176
-    2 (     24,   381 )     381
-    3 (      8,   118 )     118
-    4 (     11,   146 )     146
-    5 (     14,   138 )     138
-    6 (     28,   501 )     501
- number of -cosmo- surface points =      103
- molecular surface =     90.635 angstrom**2
- molecular volume  =     55.934 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -55518,7 +54295,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at     124.2s
+ Forming initial guess at     124.7s
 
 
  Loading old vectors from job with title :
@@ -55526,459 +54303,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     124.2s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 103
-rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 103
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.908D+04 #integrals = 1.703D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7190196705  5.96D-02  1.48D-02    121.9
-                 2     -595.7192866930  1.64D-03  6.66D-04    122.0
-                 3     -595.7192862731  1.68D-04  9.10D-05    122.1
-                 4     -595.7192862973  2.58D-05  1.17D-05    122.2
-                 5     -595.7192863793  2.37D-06  9.81D-07    122.2
-                 6     -595.7192862671  4.57D-07  1.86D-07    122.3
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7192862671
- (electrostatic) solvation energy =       595.7192862671 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.719286267102
-      One-electron energy =  -1001.857571866733
-      Two-electron energy =    318.563177253566
- Nuclear repulsion energy =     81.018775672085
-             COSMO energy =      6.556332673981
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9741
-    2  -26.0680
-    3  -11.2293
-    4  -10.3631
-    5   -7.8259
-    6   -7.8258
-    7   -7.8258
-    8   -1.4637
-    9   -0.9556
-   10   -0.9261
-   11   -0.6454
-   12   -0.6122
-   13   -0.5503
-   14   -0.5126
-   15   -0.5004
-   16   -0.3643
-   17   -0.3640
-   18   -0.3590
-   19    0.2479
-   20    0.3089
-   21    0.3580
-   22    0.3794
-   23    0.7397
-   24    0.8643
-   25    0.8662
-   26    0.8952
-   27    0.9450
-   28    0.9569
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.463742D+00
-              MO Center= -1.7D-01,  2.6D+00,  2.9D-01, r^2= 4.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.788134  2 F  s                 10     -0.248095  2 F  s          
-    11      0.236968  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.556134D-01
-              MO Center=  1.2D-01, -5.7D-01,  7.4D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.423511  6 Cl s                 34      0.421090  6 Cl s          
-     6      0.365861  1 C  s                 26     -0.353059  6 Cl s          
-
- Vector   10  Occ=2.000000D+00  E=-9.260824D-01
-              MO Center=  4.9D-02, -6.9D-02,  4.6D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.462010  1 C  s                 34     -0.378240  6 Cl s          
-    30     -0.357055  6 Cl s                 26      0.302870  6 Cl s          
-    15     -0.174875  2 F  s                  2      0.169217  1 C  s          
-     1     -0.158977  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.454001D-01
-              MO Center= -1.3D-01,  1.5D+00,  6.0D-02, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.291109  1 C  pz                 9      0.222824  1 C  pz         
-    17     -0.201312  2 F  py                19      0.194488  3 H  s          
-    18      0.190266  2 F  pz                13     -0.178012  2 F  py         
-    14      0.176657  2 F  pz                 3      0.150213  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.121992D-01
-              MO Center= -2.3D-01,  1.6D+00, -4.8D-02, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.297666  2 F  px                12      0.272262  2 F  px         
-     3      0.270152  1 C  px                 7      0.258559  1 C  px         
-    23     -0.167806  5 H  s                 21      0.163803  4 H  s          
-    18     -0.162162  2 F  pz                 5     -0.150131  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-5.502877D-01
-              MO Center= -1.6D-01,  2.3D+00,  2.4D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.385828  2 F  pz                14      0.331570  2 F  pz         
-    17      0.321631  2 F  py                13      0.268552  2 F  py         
-     4     -0.202127  1 C  py                 8     -0.177275  1 C  py         
-    16      0.163667  2 F  px         
-
- Vector   14  Occ=2.000000D+00  E=-5.126047D-01
-              MO Center= -2.2D-01,  2.0D+00,  6.0D-02, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.433155  2 F  px                12      0.369674  2 F  px         
-    18     -0.251176  2 F  pz                 3     -0.214689  1 C  px         
-    14     -0.214462  2 F  pz                22     -0.186882  4 H  s          
-    24      0.187119  5 H  s                 23      0.165000  5 H  s          
-    21     -0.162941  4 H  s          
-
- Vector   15  Occ=2.000000D+00  E=-5.003869D-01
-              MO Center= -9.5D-02,  2.0D+00,  2.7D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.341119  2 F  py                18     -0.299868  2 F  pz         
-    13      0.283556  2 F  py                14     -0.257422  2 F  pz         
-    16     -0.232117  2 F  px                 5      0.212880  1 C  pz         
-    12     -0.197808  2 F  px                19      0.198034  3 H  s          
-
- Vector   16  Occ=2.000000D+00  E=-3.643093D-01
-              MO Center=  3.1D-01, -1.7D+00,  1.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.570094  6 Cl pz                33      0.540397  6 Cl pz         
-    29     -0.258591  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.639727D-01
-              MO Center=  3.1D-01, -1.7D+00,  1.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.568861  6 Cl px                31      0.539714  6 Cl px         
-    27     -0.258201  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.590220D-01
-              MO Center=  3.0D-01, -1.6D+00,  1.7D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.574233  6 Cl py                32      0.547385  6 Cl py         
-    28     -0.261377  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 2.479225D-01
-              MO Center= -1.9D-01,  1.4D+00, -4.8D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.729707  1 C  py                20      0.508411  3 H  s          
-    17      0.426952  2 F  py                15     -0.405428  2 F  s          
-     4      0.370094  1 C  py                 9     -0.301537  1 C  pz         
-     7     -0.264298  1 C  px                13      0.254982  2 F  py         
-    18      0.160843  2 F  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.089019D-01
-              MO Center= -2.7D-01,  7.3D-01, -3.3D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.216205  1 C  s                 24     -1.241036  5 H  s          
-    22     -1.234118  4 H  s                 20     -0.812695  3 H  s          
-     8     -0.498870  1 C  py                 9     -0.201826  1 C  pz         
-     1     -0.160896  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.580455D-01
-              MO Center= -3.8D-01,  7.4D-01, -5.0D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.474203  5 H  s                 22      1.450550  4 H  s          
-     7     -1.191655  1 C  px                 9      0.637384  1 C  pz         
-     3     -0.279090  1 C  px                 8     -0.161810  1 C  py         
-     5      0.151953  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.793985D-01
-              MO Center=  2.7D-01,  9.7D-01,  5.8D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.086080  3 H  s                  9     -1.319610  1 C  pz         
-    22     -0.729062  4 H  s                  6     -0.667990  1 C  s          
-     7     -0.657593  1 C  px                24     -0.610069  5 H  s          
-     8     -0.367889  1 C  py                 5     -0.241768  1 C  pz         
-    15      0.200531  2 F  s                 17     -0.196233  2 F  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.396902D-01
-              MO Center=  3.0D-01, -1.7D+00,  1.5D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.746614  6 Cl s                 34     -1.600138  6 Cl s          
-    26     -0.419366  6 Cl s                  6     -0.346613  1 C  s          
-     4     -0.243856  1 C  py                32     -0.193484  6 Cl py         
-    36      0.191677  6 Cl py                 8      0.181127  1 C  py         
-    20      0.159926  3 H  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.643002D-01
-              MO Center=  1.9D-01, -1.2D+00,  1.3D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.019149  6 Cl pz                37     -0.936858  6 Cl pz         
-     9     -0.631535  1 C  pz                31     -0.492295  6 Cl px         
-    35      0.452126  6 Cl px                29     -0.296603  6 Cl pz         
-    21     -0.292048  4 H  s                  5      0.222475  1 C  pz         
-     7      0.195440  1 C  px                22     -0.190219  4 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.661596D-01
-              MO Center=  2.4D-01, -1.2D+00,  6.5D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.999922  6 Cl px                35     -0.921128  6 Cl px         
-     7     -0.593130  1 C  px                33      0.464865  6 Cl pz         
-    37     -0.428638  6 Cl pz                 9     -0.390291  1 C  pz         
-    27     -0.290847  6 Cl px                23     -0.256816  5 H  s          
-    20      0.254656  3 H  s                 19      0.237778  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 8.951629D-01
-              MO Center=  2.1D-01, -1.1D+00,  1.1D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.063978  6 Cl py                36     -0.953028  6 Cl py         
-     4     -0.412625  1 C  py                28     -0.310586  6 Cl py         
-     8      0.307169  1 C  py                 6     -0.301077  1 C  s          
-    31     -0.248432  6 Cl px                35      0.226188  6 Cl px         
-    19      0.169454  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.449661D-01
-              MO Center= -1.6D-01,  5.6D-01, -2.0D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.208847  1 C  pz                 7      0.719866  1 C  px         
-     5     -0.610267  1 C  pz                37     -0.454635  6 Cl pz         
-    33      0.451696  6 Cl pz                19     -0.447711  3 H  s          
-     3     -0.387777  1 C  px                23      0.279531  5 H  s          
-    21      0.253195  4 H  s                 35     -0.245931  6 Cl px         
-
- Vector   28  Occ=0.000000D+00  E= 9.568545D-01
-              MO Center= -6.1D-02,  7.2D-01,  3.2D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.069501  1 C  px                 9     -0.677663  1 C  pz         
-     3     -0.609497  1 C  px                21     -0.462041  4 H  s          
-    23      0.441095  5 H  s                 35     -0.430830  6 Cl px         
-    31      0.420656  6 Cl px                 5      0.379095  1 C  pz         
-    37      0.273916  6 Cl pz                33     -0.268600  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.14210536 y =   0.15799734 z =   0.27722470
-
- moments of inertia (a.u.)
- ------------------
-         922.149435201840         107.315479247686          -0.726570941821
-         107.315479247686          30.300816431121         -14.235962581700
-          -0.726570941821         -14.235962581700         930.971089960888
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.28   1.99  0.39  1.50  1.07  1.33
-    2 F    9     9.47   1.98  0.44  2.43  1.55  3.06
-    3 H    1     0.74   0.52  0.22
-    4 H    1     0.77   0.48  0.29
-    5 H    1     0.77   0.47  0.29
-    6 Cl  17    17.97   2.00  1.96  5.91  1.04  2.94  1.00  3.13
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.563463      0.000000      4.366909
-     1   0 1 0      1.747056      0.000000      6.818059
-     1   0 0 1     -0.642632      0.000000      8.811209
-
-     2   2 0 0    -20.355567      0.000000     13.062495
-     2   1 1 0      2.607976      0.000000    -51.265863
-     2   1 0 1     -0.039496      0.000000      1.780058
-     2   0 2 0    -41.172588      0.000000    442.429745
-     2   0 1 1     -0.287018      0.000000      7.395650
-     2   0 0 2    -20.129358      0.000000     10.639293
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.324663   2.072245  -0.176520    0.011079  -0.053010  -0.002874
-   2 F      -0.317193   5.031726   0.593347    0.019241   0.042424   0.044565
-   3 H       0.659344   1.882640   1.462453   -0.025149   0.042698  -0.032175
-   4 H       0.692953   1.574783  -1.882084   -0.000070  -0.021017  -0.005075
-   5 H      -2.176029   1.173434  -0.202705   -0.003856  -0.021797  -0.004873
-   6 Cl      0.587844  -3.266577   0.303091   -0.001246   0.010702   0.000431
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     3
- neb: final energy  -595.71928626710212     
- neb: running bead                     4
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.35605047    1.84172521   -0.27388801     2.000
-     2   -0.16771941    5.15227374    0.88128233     1.720
-     3    0.58088900    2.00199638    1.36407797     1.300
-     4    0.67214552    1.48308273   -1.98606670     1.300
-     5   -2.23608620    1.07975697   -0.29591765     1.300
-     6    0.62907809   -3.09058359    0.40809302     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   176 )     176
-    2 (     24,   404 )     404
-    3 (      8,    95 )      95
-    4 (     11,   146 )     146
-    5 (     14,   140 )     140
-    6 (     28,   486 )     486
- number of -cosmo- surface points =      103
- molecular surface =     90.036 angstrom**2
- molecular volume  =     55.552 angstrom**3
- G(cav/disp)       =      1.310 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     125.2s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     125.2s
+ Starting SCF solution at     124.7s
 
 
 
@@ -55992,2524 +54317,284 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.919D+04 #integrals = 1.734D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6685835962  2.99D-02  8.45D-03    122.9
-                 2     -595.6686576105  4.66D-04  2.49D-04    123.0
-                 3     -595.6686572492  5.75D-05  2.45D-05    123.1
-                 4     -595.6686572110  5.83D-06  2.33D-06    123.1
-                 5     -595.6686570844  1.46D-06  7.08D-07    123.2
-                 6     -595.6686572677  2.69D-06  1.18D-06    123.3
-                 7     -595.6686571277  6.24D-07  3.87D-07    123.3
+                 1     -595.2715598115  1.48D+00  6.33D-01    124.7
+                 2     -595.5645483479  1.68D+00  9.10D-01    124.8
+                 3     -595.6300572919  9.96D-01  5.92D-01    124.9
+                 4     -595.6478110061  4.28D-01  2.91D-01    125.0
+                 5     -595.6496114146  1.16D-01  7.37D-02    125.1
+                 6     -595.6498132168  9.84D-03  4.16D-03    125.1
+                 7     -595.6498339508  9.20D-04  5.56D-04    125.3
+                 8     -595.6498341563  2.87D-04  1.77D-04    125.5
+                 9     -595.6498341782  9.16D-05  5.69D-05    125.8
+                10     -595.6498341778  2.93D-05  1.83D-05    126.0
+                11     -595.6498341810  9.38D-06  5.88D-06    126.1
+                12     -595.6498341783  3.00D-06  1.90D-06    126.3
+                13     -595.6498341977  5.50D-07  4.14D-07    126.4
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6686571277
- (electrostatic) solvation energy =       595.6686571277 (******** kcal/mol)
+                 sol phase energy =      -595.6498341977
+ (electrostatic) solvation energy =       595.6498341977 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.668657127742
-      One-electron energy =  -1000.751075537685
-      Two-electron energy =    318.214557060758
- Nuclear repulsion energy =     80.347289238651
-             COSMO energy =      6.520572110534
+         Total SCF energy =   -595.649834197724
+      One-electron energy =  -1003.079031768337
+      Two-electron energy =    319.291866506951
+ Nuclear repulsion energy =     81.590012670862
+             COSMO energy =      6.547318392800
 
-        Time for solution =      0.5s
+        Time for solution =      1.8s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9813
-    2  -26.0003
-    3  -11.2433
-    4  -10.3703
-    5   -7.8333
-    6   -7.8329
-    7   -7.8329
-    8   -1.3913
-    9   -0.9697
-   10   -0.9285
-   11   -0.6449
-   12   -0.6067
-   13   -0.4853
-   14   -0.4852
-   15   -0.4573
-   16   -0.3698
-   17   -0.3694
-   18   -0.3585
-   19    0.1689
-   20    0.3050
-   21    0.3538
-   22    0.3797
-   23    0.7405
-   24    0.8515
-   25    0.8550
-   26    0.9179
-   27    0.9425
-   28    0.9468
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.391344D+00
-              MO Center= -8.9D-02,  2.7D+00,  4.5D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.802667  2 F  s                 10     -0.250640  2 F  s          
-    11      0.237549  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.696737D-01
-              MO Center=  9.6D-02, -4.2D-01,  5.9D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.404175  6 Cl s                  6      0.394043  1 C  s          
-    34      0.390777  6 Cl s                 26     -0.334454  6 Cl s          
-     2      0.153483  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.285073D-01
-              MO Center=  7.3D-02, -2.6D-01,  4.8D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.445162  1 C  s                 34     -0.408465  6 Cl s          
-    30     -0.380649  6 Cl s                 26      0.323770  6 Cl s          
-     2      0.171100  1 C  s                  1     -0.155515  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.448551D-01
-              MO Center= -1.2D-01,  1.2D+00,  3.3D-02, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.331446  1 C  pz                19      0.238907  3 H  s          
-     9      0.237313  1 C  pz                 3      0.183664  1 C  px         
-    17     -0.168119  2 F  py         
-
- Vector   12  Occ=2.000000D+00  E=-6.067068D-01
-              MO Center= -2.7D-01,  9.5D-01, -2.9D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.335671  1 C  px                 7      0.265477  1 C  px         
-    21      0.221311  4 H  s                 23     -0.219628  5 H  s          
-     5     -0.197033  1 C  pz                22      0.159006  4 H  s          
-    24     -0.157390  5 H  s                  9     -0.155889  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.853250D-01
-              MO Center= -9.5D-02,  2.5D+00,  4.2D-01, r^2= 9.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.464075  2 F  pz                14      0.393732  2 F  pz         
-    16      0.358994  2 F  px                12      0.304549  2 F  px         
-     6     -0.154675  1 C  s          
-
- Vector   14  Occ=2.000000D+00  E=-4.852086D-01
-              MO Center= -1.0D-01,  2.6D+00,  4.0D-01, r^2= 8.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.477704  2 F  px                12      0.404846  2 F  px         
-    18     -0.365028  2 F  pz                14     -0.309426  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.572977D-01
-              MO Center= -4.7D-02,  1.8D+00,  3.3D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.491431  2 F  py                13      0.408440  2 F  py         
-     8     -0.193074  1 C  py                32      0.162400  6 Cl py         
-
- Vector   16  Occ=2.000000D+00  E=-3.698302D-01
-              MO Center=  3.3D-01, -1.6D+00,  2.2D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.542490  6 Cl pz                33      0.518429  6 Cl pz         
-    29     -0.247632  6 Cl pz                35      0.203155  6 Cl px         
-    31      0.193957  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.693901D-01
-              MO Center=  3.3D-01, -1.6D+00,  2.1D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.538662  6 Cl px                31      0.515529  6 Cl px         
-    27     -0.246143  6 Cl px                37     -0.203620  6 Cl pz         
-    33     -0.194880  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.585438D-01
-              MO Center=  2.9D-01, -1.1D+00,  2.5D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.556043  6 Cl py                32      0.521040  6 Cl py         
-    28     -0.249195  6 Cl py                17     -0.210301  2 F  py         
-    13     -0.166948  2 F  py         
-
- Vector   19  Occ=0.000000D+00  E= 1.689256D-01
-              MO Center= -1.9D-01,  1.3D+00, -7.5D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.656039  1 C  py                 4      0.415746  1 C  py         
-    17      0.346501  2 F  py                15     -0.250552  2 F  s          
-    13      0.226720  2 F  py                 6      0.180857  1 C  s          
-     7     -0.176576  1 C  px                18      0.174503  2 F  pz         
-    36      0.163194  6 Cl py                 9     -0.155955  1 C  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.050410D-01
-              MO Center= -3.1D-01,  6.9D-01, -4.5D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.188337  1 C  s                 22     -1.278037  4 H  s          
-    24     -1.257205  5 H  s                 20     -0.681808  3 H  s          
-     8     -0.407489  1 C  py                 9     -0.274708  1 C  pz         
-     1     -0.156083  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.537674D-01
-              MO Center= -4.1D-01,  6.8D-01, -5.8D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.507885  4 H  s                 24     -1.508198  5 H  s          
-     7     -1.195005  1 C  px                 9      0.716026  1 C  pz         
-     3     -0.267495  1 C  px                 8     -0.162057  1 C  py         
-     5      0.159191  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.796637D-01
-              MO Center=  2.6D-01,  1.0D+00,  6.4D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.273393  3 H  s                  9     -1.341036  1 C  pz         
-     7     -0.759252  1 C  px                 6     -0.742747  1 C  s          
-    24     -0.671194  5 H  s                 22     -0.624443  4 H  s          
-     8     -0.345505  1 C  py                 5     -0.217611  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.405327D-01
-              MO Center=  3.6D-01, -1.7D+00,  2.3D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.751624  6 Cl s                 34     -1.604912  6 Cl s          
-    26     -0.420014  6 Cl s                  6     -0.307527  1 C  s          
-    32     -0.253341  6 Cl py                36      0.245717  6 Cl py         
-     4     -0.188269  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.515227D-01
-              MO Center=  1.2D-01, -9.5D-01,  6.6D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.029922  6 Cl pz                37     -0.932562  6 Cl pz         
-     9     -0.852860  1 C  pz                 5      0.326226  1 C  pz         
-    19      0.304279  3 H  s                 20      0.301267  3 H  s          
-    29     -0.300707  6 Cl pz                21     -0.242745  4 H  s          
-     7     -0.210498  1 C  px                32      0.203145  6 Cl py         
-
- Vector   25  Occ=0.000000D+00  E= 8.550251D-01
-              MO Center=  2.6D-01, -9.9D-01,  1.4D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.043730  6 Cl px                35     -0.948490  6 Cl px         
-     7     -0.713304  1 C  px                23     -0.308614  5 H  s          
-    27     -0.304440  6 Cl px                 3      0.293781  1 C  px         
-    33     -0.216869  6 Cl pz                21      0.212917  4 H  s          
-    24     -0.209076  5 H  s                 32      0.202745  6 Cl py         
-
- Vector   26  Occ=0.000000D+00  E= 9.179064D-01
-              MO Center=  2.4D-01, -1.2D+00,  1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.080574  6 Cl py                36     -1.009284  6 Cl py         
-    28     -0.312232  6 Cl py                31     -0.302285  6 Cl px         
-    35      0.286951  6 Cl px                 6     -0.264872  1 C  s          
-    33     -0.259954  6 Cl pz                37      0.248701  6 Cl pz         
-     4     -0.241279  1 C  py                19      0.234898  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.424694D-01
-              MO Center= -1.0D-01,  2.5D-01, -2.2D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.043794  1 C  pz                 7      0.859829  1 C  px         
-     5     -0.521830  1 C  pz                37     -0.465297  6 Cl pz         
-     3     -0.461193  1 C  px                33      0.453870  6 Cl pz         
-    36     -0.371985  6 Cl py                19     -0.365131  3 H  s          
-    23      0.352524  5 H  s                 35     -0.354256  6 Cl px         
-
- Vector   28  Occ=0.000000D+00  E= 9.467815D-01
-              MO Center= -6.4D-02,  4.3D-01,  5.0D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.942328  1 C  px                 9     -0.838635  1 C  pz         
-     3     -0.519144  1 C  px                35     -0.486139  6 Cl px         
-    21     -0.466326  4 H  s                 31      0.465851  6 Cl px         
-     5      0.451572  1 C  pz                37      0.414361  6 Cl pz         
-    33     -0.400550  6 Cl pz                23      0.364314  5 H  s          
-
-
- center of mass
- --------------
- x =   0.19637983 y =   0.23933742 z =   0.38848342
-
- moments of inertia (a.u.)
- ------------------
-         899.530830985366          95.772528098304          -2.196141313877
-          95.772528098304          36.074160542740         -29.153875129391
-          -2.196141313877         -29.153875129391         901.593060194590
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.34   1.99  0.42  1.45  1.10  1.38
-    2 F    9     9.55   1.98  0.44  2.43  1.56  3.13
-    3 H    1     0.70   0.51  0.19
-    4 H    1     0.74   0.48  0.26
-    5 H    1     0.74   0.48  0.26
-    6 Cl  17    17.94   2.00  1.96  5.91  1.05  2.94  0.99  3.10
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.686664      0.000000      6.065498
-     1   0 1 0      0.947119      0.000000      9.445730
-     1   0 0 1     -1.033931      0.000000     12.307888
-
-     2   2 0 0    -20.083141      0.000000     13.530660
-     2   1 1 0      2.369027      0.000000    -45.018067
-     2   1 0 1     -0.122623      0.000000      3.738264
-     2   0 2 0    -43.188981      0.000000    429.017450
-     2   0 1 1     -1.252938      0.000000     15.863595
-     2   0 0 2    -20.208411      0.000000     16.163930
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.356050   1.841725  -0.273888    0.009141  -0.041456   0.006948
-   2 F      -0.167719   5.152274   0.881282    0.019991   0.035185   0.042829
-   3 H       0.580889   2.001996   1.364078   -0.030238   0.033612  -0.044331
-   4 H       0.672146   1.483083  -1.986067   -0.001019  -0.019796  -0.001596
-   5 H      -2.236086   1.079757  -0.295918    0.003464  -0.018987  -0.004404
-   6 Cl      0.629078  -3.090584   0.408093   -0.001338   0.011441   0.000554
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     4
- neb: final energy  -595.66865712774177     
- neb: running bead                     5
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.36392409    1.58145034   -0.34669397     2.000
-     2   -0.02768359    5.27700703    1.15221307     1.720
-     3    0.49155921    2.14817617    1.25169364     1.300
-     4    0.64786018    1.39557344   -2.07362738     1.300
-     5   -2.28423647    0.99446541   -0.37647020     1.300
-     6    0.65868128   -2.92842096    0.49046579     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   178 )     178
-    2 (     26,   424 )     424
-    3 (      8,    78 )      78
-    4 (     12,   152 )     152
-    5 (     14,   141 )     141
-    6 (     28,   481 )     481
- number of -cosmo- surface points =      110
- molecular surface =     90.610 angstrom**2
- molecular volume  =     55.897 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     126.3s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     126.3s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.901D+04 #integrals = 1.760D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6369364405  4.37D-02  1.26D-02    123.9
-                 2     -595.6371197553  2.25D-03  1.59D-03    124.0
-                 3     -595.6371214589  3.51D-04  2.78D-04    124.1
-                 4     -595.6371212016  6.14D-05  4.70D-05    124.2
-                 5     -595.6371211121  8.35D-06  4.83D-06    124.3
-                 6     -595.6371212431  1.75D-06  1.16D-06    124.3
-                 7     -595.6371212040  3.21D-07  1.81D-07    124.4
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6371212040
- (electrostatic) solvation energy =       595.6371212040 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.637121203991
-      One-electron energy =  -1000.602764298232
-      Two-electron energy =    318.287295005741
- Nuclear repulsion energy =     80.210737113479
-             COSMO energy =      6.467610975020
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0024
-    2  -25.9081
-    3  -11.2521
-    4  -10.3915
-    5   -7.8547
-    6   -7.8537
-    7   -7.8537
-    8   -1.3178
-    9   -0.9930
-   10   -0.9333
-   11   -0.6481
-   12   -0.6214
-   13   -0.4256
-   14   -0.4214
-   15   -0.4148
-   16   -0.3847
-   17   -0.3843
-   18   -0.3534
-   19    0.1246
-   20    0.3011
-   21    0.3501
-   22    0.4011
-   23    0.7386
-   24    0.8319
-   25    0.8382
-   26    0.9239
-   27    0.9402
-   28    0.9447
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.317761D+00
-              MO Center= -1.5D-02,  2.8D+00,  6.0D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.814505  2 F  s                 10     -0.251571  2 F  s          
-    11      0.233361  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.930116D-01
-              MO Center=  1.2D-01, -5.6D-01,  7.4D-02, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.430911  6 Cl s                 34      0.401114  6 Cl s          
-     6      0.376229  1 C  s                 26     -0.352974  6 Cl s          
-
- Vector   10  Occ=2.000000D+00  E=-9.332629D-01
-              MO Center=  3.4D-02, -1.4D-01,  4.2D-03, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.475457  1 C  s                 34     -0.391061  6 Cl s          
-    30     -0.358195  6 Cl s                 26      0.304972  6 Cl s          
-     2      0.187212  1 C  s                  1     -0.166494  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.481041D-01
-              MO Center= -1.1D-01,  1.0D+00,  5.7D-03, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.345575  1 C  pz                 9      0.253890  1 C  pz         
-    19      0.252815  3 H  s                  3      0.192109  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.214468D-01
-              MO Center= -2.9D-01,  7.5D-01, -3.8D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.349987  1 C  px                 7      0.257383  1 C  px         
-    21      0.233570  4 H  s                 23     -0.229353  5 H  s          
-     5     -0.209490  1 C  pz                22      0.162844  4 H  s          
-    24     -0.159782  5 H  s                  9     -0.154362  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.255738D-01
-              MO Center=  9.9D-02,  8.4D-01,  3.6D-01, r^2= 4.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.334256  6 Cl py                18      0.311459  2 F  pz         
-    36      0.306557  6 Cl py                14      0.256451  2 F  pz         
-    17      0.229463  2 F  py                 8     -0.218862  1 C  py         
-    13      0.188607  2 F  py                28     -0.158644  6 Cl py         
-
- Vector   14  Occ=2.000000D+00  E=-4.213823D-01
-              MO Center= -1.7D-02,  2.8D+00,  6.0D-01, r^2= 5.6D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.536396  2 F  px                12      0.439978  2 F  px         
-    18     -0.320465  2 F  pz                14     -0.262776  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.148381D-01
-              MO Center=  1.2D-02,  2.3D+00,  5.4D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.381728  2 F  pz                17     -0.340635  2 F  py         
-    14      0.314186  2 F  pz                13     -0.282668  2 F  py         
-    16      0.281929  2 F  px                12      0.232443  2 F  px         
-    20      0.185678  3 H  s                  6     -0.178473  1 C  s          
-    36     -0.161140  6 Cl py                32     -0.153975  6 Cl py         
-
- Vector   16  Occ=2.000000D+00  E=-3.846959D-01
-              MO Center=  3.4D-01, -1.5D+00,  2.6D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.527852  6 Cl pz                33      0.518004  6 Cl pz         
-    29     -0.245991  6 Cl pz                35      0.206630  6 Cl px         
-    31      0.202211  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.843295D-01
-              MO Center=  3.4D-01, -1.5D+00,  2.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.526101  6 Cl px                31      0.517468  6 Cl px         
-    27     -0.245580  6 Cl px                37     -0.212773  6 Cl pz         
-    33     -0.209398  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.533570D-01
-              MO Center=  1.7D-01,  6.0D-01,  4.3D-01, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36     -0.432407  6 Cl py                17      0.414082  2 F  py         
-    32     -0.389120  6 Cl py                13      0.331156  2 F  py         
-    28      0.186430  6 Cl py                18      0.167348  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.245744D-01
-              MO Center= -1.5D-01,  8.7D-01, -1.0D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.689049  1 C  py                 4      0.430722  1 C  py         
-    36      0.276500  6 Cl py                17      0.226374  2 F  py         
-    32      0.181808  6 Cl py                 7     -0.160623  1 C  px         
-    13      0.153806  2 F  py         
-
- Vector   20  Occ=0.000000D+00  E= 3.011189D-01
-              MO Center= -3.9D-01,  6.3D-01, -5.9D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.144813  1 C  s                 22     -1.329179  4 H  s          
-    24     -1.318279  5 H  s                 20     -0.455339  3 H  s          
-     9     -0.417408  1 C  pz                 8     -0.250171  1 C  py         
-     7     -0.200789  1 C  px                 1     -0.154699  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.500664D-01
-              MO Center= -4.3D-01,  6.3D-01, -6.5D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.548767  4 H  s                 24     -1.550923  5 H  s          
-     7     -1.236797  1 C  px                 9      0.729420  1 C  pz         
-     3     -0.262745  1 C  px                 8     -0.165873  1 C  py         
-     5      0.154716  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 4.011102D-01
-              MO Center=  2.7D-01,  1.1D+00,  6.8D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.395612  3 H  s                  9     -1.319243  1 C  pz         
-     6     -0.928794  1 C  s                  7     -0.722268  1 C  px         
-    24     -0.573674  5 H  s                 22     -0.535393  4 H  s          
-     8     -0.469631  1 C  py                 5     -0.202235  1 C  pz         
-    15     -0.174985  2 F  s          
-
- Vector   23  Occ=0.000000D+00  E= 7.385648D-01
-              MO Center=  4.1D-01, -1.8D+00,  3.1D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.743558  6 Cl s                 34     -1.612298  6 Cl s          
-    26     -0.414173  6 Cl s                 32     -0.322563  6 Cl py         
-    36      0.292715  6 Cl py                 6     -0.256612  1 C  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.318781D-01
-              MO Center=  1.5D-01, -8.9D-01,  8.3D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.948904  6 Cl pz                37     -0.842662  6 Cl pz         
-     9     -0.774960  1 C  pz                31      0.329166  6 Cl px         
-     5      0.325685  1 C  pz                19      0.324575  3 H  s          
-     7     -0.294122  1 C  px                32      0.291639  6 Cl py         
-    35     -0.292119  6 Cl px                29     -0.277791  6 Cl pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.381557D-01
-              MO Center=  2.5D-01, -9.0D-01,  1.8D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.975140  6 Cl px                35     -0.873501  6 Cl px         
-     7     -0.683139  1 C  px                33     -0.391193  6 Cl pz         
-    37      0.351430  6 Cl pz                 3      0.299958  1 C  px         
-    23     -0.295604  5 H  s                 27     -0.284892  6 Cl px         
-    21      0.258659  4 H  s                  9      0.251692  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 9.238535D-01
-              MO Center=  1.9D-01, -1.0D+00,  1.0D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36     -1.159465  6 Cl py                32      1.108037  6 Cl py         
-    34     -0.493469  6 Cl s                 30      0.451935  6 Cl s          
-    28     -0.313910  6 Cl py                 8     -0.301080  1 C  py         
-    21      0.299859  4 H  s                 23      0.288182  5 H  s          
-    35      0.257193  6 Cl px                31     -0.249375  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.401593D-01
-              MO Center=  5.0D-02,  2.7D-01,  1.1D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.245022  1 C  px                35     -0.660770  6 Cl px         
-     3     -0.650130  1 C  px                31      0.608721  6 Cl px         
-    23      0.449955  5 H  s                  9     -0.395289  1 C  pz         
-    21     -0.354721  4 H  s                 37      0.219579  6 Cl pz         
-     5      0.209444  1 C  pz                33     -0.201324  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.446999D-01
-              MO Center= -1.4D-01,  7.2D-02, -1.3D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.301513  1 C  pz                37     -0.697112  6 Cl pz         
-     5     -0.667610  1 C  pz                33      0.650190  6 Cl pz         
-     7      0.420467  1 C  px                19     -0.408192  3 H  s          
-    21      0.285239  4 H  s                 20     -0.242010  3 H  s          
-     3     -0.238678  1 C  px                35     -0.231280  6 Cl px         
-
-
- center of mass
- --------------
- x =   0.24621453 y =   0.31022007 z =   0.48808185
-
- moments of inertia (a.u.)
- ------------------
-         884.604737228198          82.716520556903          -4.047130783255
-          82.716520556903          43.214941929040         -47.679953647941
-          -4.047130783255         -47.679953647941         878.426267414774
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.36   1.99  0.44  1.43  1.12  1.38
-    2 F    9     9.70   1.98  0.43  2.45  1.57  3.26
-    3 H    1     0.66   0.49  0.18
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.71   0.48  0.23
-    6 Cl  17    17.85   2.00  1.96  5.91  1.06  2.94  0.98  3.01
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.782121      0.000000      7.620068
-     1   0 1 0     -0.327556      0.000000     11.736824
-     1   0 0 1     -1.488016      0.000000     15.429268
-
-     2   2 0 0    -19.764658      0.000000     14.056269
-     2   1 1 0      1.725656      0.000000    -37.870681
-     2   1 0 1     -0.239826      0.000000      6.093784
-     2   0 2 0    -46.327408      0.000000    418.964425
-     2   0 1 1     -3.185631      0.000000     26.436090
-     2   0 0 2    -20.533492      0.000000     22.767396
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.363924   1.581450  -0.346694    0.006690   0.010653   0.015237
-   2 F      -0.027684   5.277007   1.152213    0.010851   0.012648   0.022164
-   3 H       0.491559   2.148176   1.251694   -0.024524   0.001431  -0.042501
-   4 H       0.647860   1.395573  -2.073627   -0.001918  -0.014090   0.004812
-   5 H      -2.284236   0.994465  -0.376470    0.008709  -0.013122  -0.001394
-   6 Cl      0.658681  -2.928421   0.490466    0.000192   0.002480   0.001681
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     5
- neb: final energy  -595.63712120399100     
- neb: running bead                     6
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.36621435    1.34857083   -0.40278225     2.000
-     2    0.12086072    5.37322366    1.43159883     1.720
-     3    0.38594674    2.28621576    1.10990910     1.300
-     4    0.61670595    1.30018758   -2.15454911     1.300
-     5   -2.32311957    0.90460518   -0.46378204     1.300
-     6    0.68807702   -2.74455157    0.57718643     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   177 )     177
-    2 (     26,   444 )     444
-    3 (      7,    47 )      47
-    4 (     13,   155 )     155
-    5 (     14,   147 )     147
-    6 (     28,   475 )     475
- number of -cosmo- surface points =      109
- molecular surface =     90.469 angstrom**2
- molecular volume  =     55.856 angstrom**3
- G(cav/disp)       =      1.312 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     127.4s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     127.4s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 110 long, buffer is 109
-rtdb_seq_get: "cosmo:qrawe" is 110 long, buffer is 109
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.896D+04 #integrals = 1.776D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6336144341  9.89D-02  3.59D-02    125.0
-                 2     -595.6351843954  1.48D-02  7.51D-03    125.1
-                 3     -595.6352424213  2.67D-03  1.71D-03    125.2
-                 4     -595.6352398664  4.98D-04  3.40D-04    125.3
-                 5     -595.6352394076  9.56D-05  6.72D-05    125.3
-                 6     -595.6352389450  1.72D-05  1.19D-05    125.4
-                 7     -595.6352390377  2.21D-06  1.50D-06    125.5
-                 8     -595.6352389992  5.33D-07  3.29D-07    125.6
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6352389992
- (electrostatic) solvation energy =       595.6352389992 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.635238999207
-      One-electron energy =  -1001.817896202609
-      Two-electron energy =    318.917455869714
- Nuclear repulsion energy =     80.844054448930
-             COSMO energy =      6.421146884759
-
-        Time for solution =      0.7s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0321
-    2  -25.8454
-    3  -11.2404
-    4  -10.4217
-    5   -7.8850
-    6   -7.8834
-    7   -7.8834
-    8   -1.2700
-    9   -1.0206
-   10   -0.9292
-   11   -0.6336
-   12   -0.6177
-   13   -0.4307
-   14   -0.4063
-   15   -0.4050
-   16   -0.3752
-   17   -0.3705
-   18   -0.3412
-   19    0.1206
-   20    0.3036
-   21    0.3499
-   22    0.4427
-   23    0.7344
-   24    0.8168
-   25    0.8242
-   26    0.9064
-   27    0.9432
-   28    0.9531
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.270047D+00
-              MO Center=  6.4D-02,  2.8D+00,  7.5D-01, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.820296  2 F  s                 10     -0.251932  2 F  s          
-    11      0.230164  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.020631D+00
-              MO Center=  1.9D-01, -7.9D-01,  1.4D-01, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.479759  6 Cl s                 34      0.430721  6 Cl s          
-    26     -0.389332  6 Cl s                  6      0.327655  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.292330D-01
-              MO Center= -4.1D-02,  1.1D-01, -7.9D-02, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.537085  1 C  s                 34     -0.343165  6 Cl s          
-    30     -0.305301  6 Cl s                 26      0.259421  6 Cl s          
-     2      0.199590  1 C  s                  1     -0.182487  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.336290D-01
-              MO Center= -1.1D-01,  9.1D-01, -2.3D-02, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.339642  1 C  pz                 9      0.264367  1 C  pz         
-    19      0.250170  3 H  s                  3      0.175978  1 C  px         
-     4      0.152484  1 C  py         
-
- Vector   12  Occ=2.000000D+00  E=-6.176985D-01
-              MO Center= -3.0D-01,  6.3D-01, -4.1D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.350365  1 C  px                 7      0.260818  1 C  px         
-    21      0.230375  4 H  s                 23     -0.229984  5 H  s          
-     5     -0.201469  1 C  pz                22      0.164243  4 H  s          
-    24     -0.159765  5 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.307363D-01
-              MO Center=  2.3D-01, -6.2D-01,  2.6D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.466675  6 Cl py                36      0.435157  6 Cl py         
-    28     -0.222033  6 Cl py                 8     -0.176831  1 C  py         
-    17      0.160001  2 F  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.062715D-01
-              MO Center=  3.6D-01, -1.4D+00,  3.1D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.499430  6 Cl pz                37      0.488250  6 Cl pz         
-    31      0.255273  6 Cl px                35      0.249639  6 Cl px         
-    29     -0.235160  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.049580D-01
-              MO Center=  3.5D-01, -1.4D+00,  3.0D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.503151  6 Cl px                35      0.491837  6 Cl px         
-    33     -0.268821  6 Cl pz                37     -0.262736  6 Cl pz         
-    27     -0.236717  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.751727D-01
-              MO Center=  6.3D-02,  2.8D+00,  7.5D-01, r^2= 4.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.548511  2 F  px                12      0.439544  2 F  px         
-    18     -0.318996  2 F  pz                14     -0.255614  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.704943D-01
-              MO Center=  7.0D-02,  2.7D+00,  7.4D-01, r^2= 8.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.497199  2 F  pz                14      0.396912  2 F  pz         
-    16      0.317305  2 F  px                12      0.254770  2 F  px         
-    20      0.232577  3 H  s                 17     -0.194332  2 F  py         
-     6     -0.178139  1 C  s                 13     -0.165163  2 F  py         
-
- Vector   18  Occ=2.000000D+00  E=-3.411639D-01
-              MO Center=  1.0D-01,  2.1D+00,  6.5D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.535253  2 F  py                13      0.430174  2 F  py         
-    36     -0.250436  6 Cl py                 6      0.220045  1 C  s          
-    32     -0.214400  6 Cl py                18      0.197148  2 F  pz         
-     9      0.157846  1 C  pz                14      0.155535  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.206278D-01
-              MO Center= -9.8D-02,  4.2D-01, -1.1D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.743719  1 C  py                36      0.416589  6 Cl py         
-     4      0.406016  1 C  py                32      0.236181  6 Cl py         
-     6     -0.192104  1 C  s                  7     -0.181381  1 C  px         
-    34      0.168334  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.035921D-01
-              MO Center= -3.9D-01,  5.9D-01, -6.9D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.100015  1 C  s                 22     -1.399623  4 H  s          
-    24     -1.308897  5 H  s                  9     -0.553031  1 C  pz         
-    20     -0.318551  3 H  s                  7     -0.252855  1 C  px         
-     1     -0.150979  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.499466D-01
-              MO Center= -5.0D-01,  5.7D-01, -6.6D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.591872  5 H  s                 22      1.518132  4 H  s          
-     7     -1.263409  1 C  px                 9      0.720416  1 C  pz         
-     3     -0.256856  1 C  px                 8     -0.168239  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.426714D-01
-              MO Center=  2.4D-01,  1.2D+00,  6.4D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.452221  3 H  s                  9     -1.243873  1 C  pz         
-     6     -1.077401  1 C  s                  8     -0.680272  1 C  py         
-     7     -0.646138  1 C  px                24     -0.478087  5 H  s          
-    22     -0.441414  4 H  s                 15     -0.304251  2 F  s          
-    17      0.270662  2 F  py                 5     -0.193315  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.343671D-01
-              MO Center=  4.5D-01, -1.7D+00,  3.8D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.724281  6 Cl s                 34     -1.626294  6 Cl s          
-    26     -0.402768  6 Cl s                 32     -0.393478  6 Cl py         
-    36      0.324640  6 Cl py                 6     -0.217911  1 C  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.167841D-01
-              MO Center=  2.2D-01, -9.4D-01,  1.8D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.935137  6 Cl pz                37     -0.823989  6 Cl pz         
-     9     -0.574104  1 C  pz                32      0.384215  6 Cl py         
-    31      0.378777  6 Cl px                36     -0.361186  6 Cl py         
-    35     -0.330434  6 Cl px                19      0.308701  3 H  s          
-     5      0.278724  1 C  pz                29     -0.273301  6 Cl pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.241771D-01
-              MO Center=  2.8D-01, -9.7D-01,  2.2D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.981935  6 Cl px                35     -0.879341  6 Cl px         
-     7     -0.542144  1 C  px                33     -0.462848  6 Cl pz         
-    37      0.416872  6 Cl pz                27     -0.286114  6 Cl px         
-     3      0.259559  1 C  px                23     -0.257798  5 H  s          
-     9      0.252370  1 C  pz                21      0.245700  4 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 9.063815D-01
-              MO Center=  1.4D-01, -7.2D-01,  7.0D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.217127  6 Cl py                32     -1.000831  6 Cl py         
-    34      0.809654  6 Cl s                 30     -0.647332  6 Cl s          
-     8      0.636652  1 C  py                35     -0.348972  6 Cl px         
-     9     -0.297100  1 C  pz                31      0.296789  6 Cl px         
-    21     -0.290647  4 H  s                 37     -0.291023  6 Cl pz         
-
- Vector   27  Occ=0.000000D+00  E= 9.432080D-01
-              MO Center=  8.7D-03,  2.9D-01,  2.6D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.243822  1 C  px                 3     -0.633006  1 C  px         
-    35     -0.609645  6 Cl px                 9     -0.602597  1 C  pz         
-    31      0.510259  6 Cl px                23      0.448672  5 H  s          
-    21     -0.407568  4 H  s                 37      0.312646  6 Cl pz         
-     5      0.308118  1 C  pz                33     -0.263678  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.531224D-01
-              MO Center= -1.3D-01,  7.1D-02, -1.9D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.269588  1 C  pz                 5     -0.659895  1 C  pz         
-    37     -0.659966  6 Cl pz                 7      0.578944  1 C  px         
-    33      0.557577  6 Cl pz                 8      0.435052  1 C  py         
-    19     -0.431604  3 H  s                  3     -0.321966  1 C  px         
-    35     -0.311024  6 Cl px                31      0.264575  6 Cl px         
-
-
- center of mass
- --------------
- x =   0.29905543 y =   0.38871661 z =   0.59468893
-
- moments of inertia (a.u.)
- ------------------
-         865.384322820399          68.066585755765          -6.853867142000
-          68.066585755765          52.516316054331         -67.591471977140
-          -6.853867142000         -67.591471977140         849.358574444068
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.44   1.99  0.43  1.45  1.17  1.41
-    2 F    9     9.80   1.98  0.42  2.47  1.58  3.35
-    3 H    1     0.65   0.46  0.19
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.71   0.48  0.23
-    6 Cl  17    17.68   2.00  1.96  5.91  1.07  2.94  0.95  2.85
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.844210      0.000000      9.267303
-     1   0 1 0     -1.650094      0.000000     14.284070
-     1   0 0 1     -1.866398      0.000000     18.771443
-
-     2   2 0 0    -19.583778      0.000000     14.910959
-     2   1 1 0      0.676742      0.000000    -29.639675
-     2   1 0 1     -0.433828      0.000000      9.370836
-     2   0 2 0    -47.959387      0.000000    406.544809
-     2   0 1 1     -5.395509      0.000000     38.358253
-     2   0 0 2    -21.244223      0.000000     31.171203
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.366214   1.348571  -0.402782   -0.030602   0.064456  -0.074527
-   2 F       0.120861   5.373224   1.431599    0.001444   0.003102   0.004318
-   3 H       0.385947   2.286216   1.109909   -0.014218  -0.024864  -0.031630
-   4 H       0.616706   1.300188  -2.154549   -0.001034  -0.007560   0.005989
-   5 H      -2.323120   0.904605  -0.463782    0.042227  -0.024141   0.093128
-   6 Cl      0.688077  -2.744552   0.577186    0.002183  -0.010994   0.002722
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     6
- neb: final energy  -595.63523899920665     
- neb: running bead                     7
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.38333888    1.18036723   -0.46789748     2.000
-     2    0.28869544    5.45506819    1.74226276     1.720
-     3    0.27195271    2.38781077    0.94514101     1.300
-     4    0.57622030    1.18762437   -2.24223461     1.300
-     5   -2.36111078    0.80082226   -0.56909445     1.300
-     6    0.72983772   -2.54344139    0.68940373     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   175 )     175
-    2 (     28,   464 )     464
-    3 (      5,    24 )      24
-    4 (     14,   158 )     158
-    5 (     14,   152 )     152
-    6 (     27,   461 )     461
- number of -cosmo- surface points =      110
- molecular surface =     89.820 angstrom**2
- molecular volume  =     55.413 angstrom**3
- G(cav/disp)       =      1.309 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     128.5s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     128.5s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.881D+04 #integrals = 1.769D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6421607099  7.17D-02  2.46D-02    126.2
-                 2     -595.6426655652  4.49D-03  3.71D-03    126.2
-                 3     -595.6426695874  9.76D-04  8.24D-04    126.3
-                 4     -595.6426687904  2.11D-04  1.78D-04    126.4
-                 5     -595.6426687209  4.49D-05  3.80D-05    126.5
-                 6     -595.6426685772  7.54D-06  6.09D-06    126.6
-                 7     -595.6426687224  1.88D-06  1.22D-06    126.6
-                 8     -595.6426686642  5.77D-07  2.75D-07    126.7
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6426686642
- (electrostatic) solvation energy =       595.6426686642 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.642668664231
-      One-electron energy =  -1003.212860958703
-      Two-electron energy =    319.556433470363
- Nuclear repulsion energy =     81.604682762104
-             COSMO energy =      6.409076062004
-
-        Time for solution =      0.7s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0550
-    2  -25.8214
+    1 -104.0831
+    2  -25.8045
     3  -11.2268
-    4  -10.4455
-    5   -7.9090
-    6   -7.9066
-    7   -7.9066
-    8   -1.2490
-    9   -1.0470
-   10   -0.9213
-   11   -0.6171
-   12   -0.6089
-   13   -0.4506
-   14   -0.4217
-   15   -0.4199
-   16   -0.3562
-   17   -0.3544
-   18   -0.3328
-   19    0.1334
-   20    0.3056
-   21    0.3481
-   22    0.4803
-   23    0.7316
-   24    0.8105
-   25    0.8168
-   26    0.8844
-   27    0.9469
-   28    0.9600
+    4  -10.4765
+    5   -7.9403
+    6   -7.9368
+    7   -7.9368
+    8   -1.2320
+    9   -1.0962
+   10   -0.9128
+   11   -0.6079
+   12   -0.6035
+   13   -0.4957
+   14   -0.4394
+   15   -0.4389
+   16   -0.3433
+   17   -0.3431
+   18   -0.3301
+   19    0.1686
+   20    0.3095
+   21    0.3462
+   22    0.4056
+   23    0.7256
+   24    0.8032
+   25    0.8043
+   26    0.8574
+   27    0.9502
+   28    0.9682
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.249000D+00
-              MO Center=  1.5D-01,  2.9D+00,  9.2D-01, r^2= 3.9D-01
+ Vector    8  Occ=2.000000D+00  E=-1.231955D+00
+              MO Center=  1.1D+00,  7.5D-01,  2.4D+00, r^2= 3.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.822424  2 F  s                 10     -0.252343  2 F  s          
-    11      0.229658  2 F  s          
+    15      0.833162  2 F  s                 10     -0.253748  2 F  s          
+    11      0.228836  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.046993D+00
-              MO Center=  2.2D-01, -8.2D-01,  1.9D-01, r^2= 1.5D+00
+ Vector    9  Occ=2.000000D+00  E=-1.096215D+00
+              MO Center= -8.2D-01, -8.2D-01, -5.1D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.499167  6 Cl s                 34      0.430739  6 Cl s          
-    26     -0.401662  6 Cl s                  6      0.313398  1 C  s          
+    30      0.506527  6 Cl s                 26     -0.402277  6 Cl s          
+    34      0.401787  6 Cl s                  6      0.318217  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.213394D-01
-              MO Center= -8.1D-02,  1.7D-01, -1.3D-01, r^2= 2.1D+00
+ Vector   10  Occ=2.000000D+00  E=-9.127794D-01
+              MO Center= -4.7D-01,  9.9D-02, -4.8D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.570571  1 C  s                 34     -0.327744  6 Cl s          
-    30     -0.286972  6 Cl s                 26      0.241621  6 Cl s          
-     2      0.194872  1 C  s                  1     -0.186699  1 C  s          
+     6      0.588055  1 C  s                 34     -0.342680  6 Cl s          
+    30     -0.290630  6 Cl s                 26      0.240770  6 Cl s          
+     1     -0.184586  1 C  s                  2      0.182411  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.170900D-01
-              MO Center= -1.4D-01,  8.2D-01, -4.2D-02, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-6.078816D-01
+              MO Center= -3.0D-01,  4.3D-01, -6.3D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.307823  1 C  pz                 9      0.255934  1 C  pz         
-    19      0.244235  3 H  s                  4      0.187261  1 C  py         
-     3      0.182587  1 C  px                 7      0.150412  1 C  px         
-     8      0.151037  1 C  py         
+     3      0.270134  1 C  px                 5     -0.257088  1 C  pz         
+    21      0.239853  4 H  s                  7      0.225569  1 C  px         
+     9     -0.217984  1 C  pz                22      0.169873  4 H  s          
+    23     -0.161105  5 H  s          
 
- Vector   12  Occ=2.000000D+00  E=-6.088630D-01
-              MO Center= -2.7D-01,  5.3D-01, -4.5D-01, r^2= 1.3D+00
+ Vector   12  Occ=2.000000D+00  E=-6.035058D-01
+              MO Center= -3.7D-01,  4.4D-01, -2.2D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.330491  1 C  px                 7      0.252493  1 C  px         
-    21      0.233831  4 H  s                  5     -0.216880  1 C  pz         
-    23     -0.216585  5 H  s                 22      0.171145  4 H  s          
-     9     -0.167802  1 C  pz                24     -0.159952  5 H  s          
+     5      0.283321  1 C  pz                 9      0.245297  1 C  pz         
+     3      0.239575  1 C  px                19      0.222400  3 H  s          
+     7      0.211062  1 C  px                23     -0.180621  5 H  s          
 
- Vector   13  Occ=2.000000D+00  E=-4.506428D-01
-              MO Center=  2.5D-01, -7.9D-01,  2.5D-01, r^2= 2.5D+00
+ Vector   13  Occ=2.000000D+00  E=-4.956699D-01
+              MO Center= -8.1D-01, -8.0D-01, -5.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.473649  6 Cl py                36      0.417828  6 Cl py         
-    28     -0.224664  6 Cl py                 8     -0.184458  1 C  py         
-     4     -0.156202  1 C  py         
+    32      0.457788  6 Cl py                36      0.344499  6 Cl py         
+     4     -0.232498  1 C  py                 8     -0.233499  1 C  py         
+    28     -0.215310  6 Cl py                31      0.180078  6 Cl px         
 
- Vector   14  Occ=2.000000D+00  E=-4.217377D-01
-              MO Center=  3.7D-01, -1.2D+00,  3.7D-01, r^2= 1.6D+00
+ Vector   14  Occ=2.000000D+00  E=-4.393758D-01
+              MO Center= -9.1D-01, -1.2D+00, -5.1D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.487450  6 Cl pz                37      0.460656  6 Cl pz         
-    31      0.267805  6 Cl px                35      0.253274  6 Cl px         
-    29     -0.227832  6 Cl pz                32      0.157020  6 Cl py         
+    33      0.566478  6 Cl pz                37      0.518344  6 Cl pz         
+    29     -0.262131  6 Cl pz         
 
- Vector   15  Occ=2.000000D+00  E=-4.199325D-01
-              MO Center=  3.6D-01, -1.3D+00,  3.4D-01, r^2= 1.4D+00
+ Vector   15  Occ=2.000000D+00  E=-4.388572D-01
+              MO Center= -9.6D-01, -1.2D+00, -5.2D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.499287  6 Cl px                35      0.472293  6 Cl px         
-    33     -0.292323  6 Cl pz                37     -0.276331  6 Cl pz         
-    27     -0.233133  6 Cl px         
+    31      0.526919  6 Cl px                35      0.482068  6 Cl px         
+    27     -0.243780  6 Cl px                32     -0.212299  6 Cl py         
+    36     -0.194958  6 Cl py         
 
- Vector   16  Occ=2.000000D+00  E=-3.562187D-01
-              MO Center=  1.5D-01,  2.9D+00,  9.2D-01, r^2= 4.4D-01
+ Vector   16  Occ=2.000000D+00  E=-3.433069D-01
+              MO Center=  1.1D+00,  7.5D-01,  2.4D+00, r^2= 4.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.563368  2 F  px                12      0.448029  2 F  px         
-    18     -0.301572  2 F  pz                14     -0.239997  2 F  pz         
+    16      0.547318  2 F  px                12      0.432539  2 F  px         
+    17     -0.242441  2 F  py                18     -0.242619  2 F  pz         
+    13     -0.191611  2 F  py                14     -0.191788  2 F  pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.543890D-01
-              MO Center=  1.5D-01,  2.8D+00,  9.2D-01, r^2= 5.7D-01
+ Vector   17  Occ=2.000000D+00  E=-3.431110D-01
+              MO Center=  1.1D+00,  7.5D-01,  2.4D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.529806  2 F  pz                14      0.418839  2 F  pz         
-    16      0.306860  2 F  px                12      0.243603  2 F  px         
-    17     -0.179529  2 F  py                13     -0.150225  2 F  py         
+    17      0.595359  2 F  py                13      0.470698  2 F  py         
+    16      0.193307  2 F  px                18     -0.158861  2 F  pz         
+    12      0.152888  2 F  px         
 
- Vector   18  Occ=2.000000D+00  E=-3.328196D-01
-              MO Center=  1.5D-01,  2.5D+00,  8.2D-01, r^2= 1.7D+00
+ Vector   18  Occ=2.000000D+00  E=-3.301060D-01
+              MO Center=  1.0D+00,  7.2D-01,  2.3D+00, r^2= 9.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.552832  2 F  py                13      0.449839  2 F  py         
-     6      0.296115  1 C  s                 20     -0.263848  3 H  s          
-     9      0.194958  1 C  pz                18      0.188498  2 F  pz         
-    14      0.152439  2 F  pz                36     -0.150303  6 Cl py         
+    18      0.545677  2 F  pz                14      0.435369  2 F  pz         
+    20     -0.317197  3 H  s                 16      0.267693  2 F  px         
+     6      0.266338  1 C  s                 12      0.213540  2 F  px         
+     9      0.203578  1 C  pz         
 
- Vector   19  Occ=0.000000D+00  E= 1.334185D-01
-              MO Center= -4.9D-02,  1.3D-01, -8.5D-02, r^2= 2.4D+00
+ Vector   19  Occ=0.000000D+00  E= 1.686286D-01
+              MO Center= -5.9D-01, -2.2D-01, -4.8D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.780718  1 C  py                36      0.537555  6 Cl py         
-     6     -0.405701  1 C  s                  4      0.364531  1 C  py         
-    34      0.276852  6 Cl s                 32      0.265583  6 Cl py         
-     7     -0.215519  1 C  px                 9     -0.202312  1 C  pz         
-    37     -0.163112  6 Cl pz                35     -0.157411  6 Cl px         
+     6      0.868618  1 C  s                  8     -0.844064  1 C  py         
+    36     -0.768175  6 Cl py                34     -0.506199  6 Cl s          
+     4     -0.329963  1 C  py                 7     -0.308066  1 C  px         
+    32     -0.293268  6 Cl py                35     -0.289269  6 Cl px         
+    22     -0.160772  4 H  s          
 
- Vector   20  Occ=0.000000D+00  E= 3.055561D-01
-              MO Center= -4.8D-01,  5.2D-01, -7.2D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 3.094669D-01
+              MO Center= -2.2D-01,  7.3D-01, -9.3D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.044350  1 C  s                 24     -1.384368  5 H  s          
-    22     -1.357771  4 H  s                  9     -0.619758  1 C  pz         
-     7     -0.357686  1 C  px                20     -0.219665  3 H  s          
+     6      1.995139  1 C  s                 22     -1.522750  4 H  s          
+    24     -1.139707  5 H  s                  9     -0.571311  1 C  pz         
+     8      0.506779  1 C  py                20     -0.326987  3 H  s          
+    30      0.185378  6 Cl s          
 
- Vector   21  Occ=0.000000D+00  E= 3.481269D-01
-              MO Center= -4.5D-01,  5.2D-01, -7.4D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.462129D-01
+              MO Center= -6.2D-01,  8.7D-01, -8.1D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.552021  4 H  s                 24     -1.526442  5 H  s          
-     7     -1.256767  1 C  px                 9      0.729071  1 C  pz         
-     3     -0.251268  1 C  px                 8     -0.163042  1 C  py         
+    24      1.670607  5 H  s                 22     -1.341593  4 H  s          
+     7      1.257301  1 C  px                 9     -0.528816  1 C  pz         
+     8     -0.501109  1 C  py                 6     -0.273602  1 C  s          
+     3      0.242557  1 C  px         
 
- Vector   22  Occ=0.000000D+00  E= 4.803183D-01
-              MO Center=  1.7D-01,  1.2D+00,  5.4D-01, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 4.055982D-01
+              MO Center=  1.1D-01,  5.5D-01,  4.7D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.412044  3 H  s                  6     -1.133155  1 C  s          
-     9     -1.136634  1 C  pz                 8     -0.844487  1 C  py         
-     7     -0.548915  1 C  px                24     -0.384186  5 H  s          
-    22     -0.363585  4 H  s                 15     -0.348315  2 F  s          
-    17      0.327181  2 F  py                 5     -0.187680  1 C  pz         
+    20      1.957950  3 H  s                  9     -1.222061  1 C  pz         
+     6     -0.738593  1 C  s                  7     -0.552684  1 C  px         
+    24     -0.437973  5 H  s                 22     -0.398283  4 H  s          
+     5     -0.253330  1 C  pz                18      0.198709  2 F  pz         
+    15     -0.154011  2 F  s          
 
- Vector   23  Occ=0.000000D+00  E= 7.315545D-01
-              MO Center=  4.9D-01, -1.7D+00,  4.7D-01, r^2= 2.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.255950D-01
+              MO Center= -1.1D+00, -1.6D+00, -5.5D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.705522  6 Cl s                 34     -1.648126  6 Cl s          
-    32     -0.435337  6 Cl py                26     -0.391584  6 Cl s          
-    36      0.325619  6 Cl py                 6     -0.197758  1 C  s          
-     8     -0.158680  1 C  py         
+    34     -1.740102  6 Cl s                 30      1.702693  6 Cl s          
+    32     -0.484838  6 Cl py                26     -0.379007  6 Cl s          
+    36      0.275402  6 Cl py                 8     -0.264406  1 C  py         
+    31     -0.183539  6 Cl px         
 
- Vector   24  Occ=0.000000D+00  E= 8.105424D-01
-              MO Center=  2.8D-01, -9.7D-01,  2.7D-01, r^2= 2.5D+00
+ Vector   24  Occ=0.000000D+00  E= 8.032151D-01
+              MO Center= -9.3D-01, -1.1D+00, -5.2D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.920759  6 Cl pz                37     -0.813237  6 Cl pz         
-    32      0.490015  6 Cl py                36     -0.480131  6 Cl py         
-    31      0.400320  6 Cl px                 9     -0.392044  1 C  pz         
-    35     -0.347176  6 Cl px                 8     -0.283177  1 C  py         
-    19      0.282793  3 H  s                 29     -0.267960  6 Cl pz         
+    31      0.947398  6 Cl px                35     -0.875596  6 Cl px         
+    33     -0.601100  6 Cl pz                37      0.556517  6 Cl pz         
+    32     -0.323846  6 Cl py                36      0.300027  6 Cl py         
+    27     -0.273031  6 Cl px                 7     -0.227579  1 C  px         
+    21      0.206228  4 H  s                 23     -0.176585  5 H  s          
 
- Vector   25  Occ=0.000000D+00  E= 8.167829D-01
-              MO Center=  3.1D-01, -1.0D+00,  2.8D-01, r^2= 2.5D+00
+ Vector   25  Occ=0.000000D+00  E= 8.043069D-01
+              MO Center= -9.4D-01, -1.2D+00, -5.2D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.997909  6 Cl px                35     -0.902910  6 Cl px         
-    33     -0.512132  6 Cl pz                37      0.465922  6 Cl pz         
-     7     -0.405293  1 C  px                27     -0.289482  6 Cl px         
-    23     -0.228709  5 H  s                 21      0.222959  4 H  s          
-     3      0.216094  1 C  px                 9      0.209157  1 C  pz         
+    33      1.010727  6 Cl pz                37     -0.942425  6 Cl pz         
+    31      0.555098  6 Cl px                35     -0.520760  6 Cl px         
+    29     -0.290933  6 Cl pz                32     -0.245714  6 Cl py         
+    36      0.217948  6 Cl py                19      0.204051  3 H  s          
+     9     -0.202181  1 C  pz                27     -0.159744  6 Cl px         
 
- Vector   26  Occ=0.000000D+00  E= 8.844287D-01
-              MO Center=  1.4D-01, -6.3D-01,  9.2D-02, r^2= 3.3D+00
+ Vector   26  Occ=0.000000D+00  E= 8.573847D-01
+              MO Center= -8.5D-01, -9.1D-01, -5.1D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.243072  6 Cl py                34      1.054226  6 Cl s          
-    32     -0.898245  6 Cl py                 8      0.845927  1 C  py         
-    30     -0.762288  6 Cl s                 37     -0.483653  6 Cl pz         
-    35     -0.439402  6 Cl px                33      0.376492  6 Cl pz         
-     4     -0.337267  1 C  py                31      0.335724  6 Cl px         
+    36      1.534368  6 Cl py                34      1.385798  6 Cl s          
+    32     -1.001778  6 Cl py                 8      0.937667  1 C  py         
+    30     -0.893605  6 Cl s                 35      0.553377  6 Cl px         
+     6     -0.403579  1 C  s                  7      0.372188  1 C  px         
+    31     -0.357844  6 Cl px                28      0.277957  6 Cl py         
 
- Vector   27  Occ=0.000000D+00  E= 9.468716D-01
-              MO Center= -2.9D-02,  3.3D-01, -5.5D-03, r^2= 2.8D+00
+ Vector   27  Occ=0.000000D+00  E= 9.501919D-01
+              MO Center= -3.8D-01,  1.9D-01, -3.0D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.250555  1 C  px                 9     -0.674802  1 C  pz         
-     3     -0.639364  1 C  px                35     -0.582212  6 Cl px         
-    23      0.458188  5 H  s                 21     -0.442273  4 H  s          
-    31      0.436969  6 Cl px                 5      0.346628  1 C  pz         
-    37      0.322326  6 Cl pz                33     -0.244395  6 Cl pz         
+     7      1.271696  1 C  px                 9     -0.668661  1 C  pz         
+     3     -0.655839  1 C  px                35     -0.561718  6 Cl px         
+    21     -0.486542  4 H  s                 23      0.445540  5 H  s          
+     8     -0.428597  1 C  py                31      0.343625  6 Cl px         
+     5      0.341450  1 C  pz                37      0.292003  6 Cl pz         
 
- Vector   28  Occ=0.000000D+00  E= 9.600066D-01
-              MO Center= -1.5D-01,  1.3D-01, -2.5D-01, r^2= 2.8D+00
+ Vector   28  Occ=0.000000D+00  E= 9.682113D-01
+              MO Center= -4.7D-01,  2.6D-01, -6.2D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.266843  1 C  pz                 5     -0.668067  1 C  pz         
-     7      0.626549  1 C  px                37     -0.586805  6 Cl pz         
-     8      0.546940  1 C  py                33      0.440785  6 Cl pz         
-    19     -0.430822  3 H  s                  3     -0.343793  1 C  px         
-    35     -0.283473  6 Cl px                21      0.276037  4 H  s          
+     9      1.388793  1 C  pz                 5     -0.720740  1 C  pz         
+     7      0.617135  1 C  px                37     -0.559703  6 Cl pz         
+    19     -0.508840  3 H  s                  3     -0.328975  1 C  px         
+    33      0.325181  6 Cl pz                 8     -0.322971  1 C  py         
+    23      0.291797  5 H  s                 35     -0.261545  6 Cl px         
 
 
  center of mass
  --------------
- x =   0.36064984 y =   0.48225693 z =   0.72056497
+ x =  -0.52432952 y =  -0.66098523 z =   0.57225888
 
  moments of inertia (a.u.)
  ------------------
-         847.443763944456          52.983490166691         -11.685304323389
-          52.983490166691          66.416546482051         -87.777271268632
-         -11.685304323389         -87.777271268632         819.082314252152
+         675.705238839574        -188.164047565850        -274.753344344237
+        -188.164047565850         628.440907849564        -226.416592062206
+        -274.753344344237        -226.416592062206         443.585106582887
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.56   1.99  0.40  1.48  1.21  1.48
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.37
-    3 H    1     0.65   0.45  0.20
-    4 H    1     0.72   0.48  0.25
-    5 H    1     0.72   0.48  0.25
-    6 Cl  17    17.52   2.00  1.96  5.91  1.09  2.95  0.93  2.69
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.889456      0.000000     11.192529
-     1   0 1 0     -2.574455      0.000000     17.315571
-     1   0 0 1     -2.166712      0.000000     22.726655
-
-     2   2 0 0    -19.615818      0.000000     16.667903
-     2   1 1 0     -0.402084      0.000000    -20.655420
-     2   1 0 1     -0.749370      0.000000     14.465336
-     2   0 2 0    -48.180202      0.000000    393.907529
-     2   0 1 1     -7.349449      0.000000     51.553070
-     2   0 0 2    -22.184501      0.000000     42.957378
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.383339   1.180367  -0.467897    0.001029   0.048916   0.012678
-   2 F       0.288695   5.455068   1.742263   -0.001310   0.004633  -0.000601
-   3 H       0.271953   2.387811   0.945141   -0.007584  -0.030864  -0.022060
-   4 H       0.576220   1.187624  -2.242235    0.000115  -0.003765   0.004376
-   5 H      -2.361111   0.800822  -0.569094    0.004665  -0.004153   0.002381
-   6 Cl      0.729838  -2.543441   0.689404    0.003084  -0.014766   0.003226
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.39   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     7
- neb: final energy  -595.64266866423134     
- neb: running bead                     8
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.41599749    1.07515122   -0.55219200     2.000
-     2    0.45725186    5.53402277    2.05603401     1.720
-     3    0.16049722    2.45353441    0.77856828     1.300
-     4    0.53427280    1.07223239   -2.33373672     1.300
-     5   -2.39353381    0.68543233   -0.67208545     1.300
-     6    0.77976595   -2.35212170    0.82099284     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   183 )     183
-    2 (     28,   481 )     481
-    3 (      3,     5 )       5
-    4 (     14,   161 )     161
-    5 (     14,   153 )     153
-    6 (     25,   451 )     451
- number of -cosmo- surface points =      106
- molecular surface =     90.113 angstrom**2
- molecular volume  =     55.618 angstrom**3
- G(cav/disp)       =      1.311 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     129.7s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     129.7s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 110 long, buffer is 106
-rtdb_seq_get: "cosmo:qrawe" is 110 long, buffer is 106
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.847D+04 #integrals = 1.754D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6490615012  5.01D-02  1.59D-02    127.3
-                 2     -595.6492947222  2.78D-03  2.35D-03    127.4
-                 3     -595.6492953123  5.98D-04  5.19D-04    127.5
-                 4     -595.6492948761  1.29D-04  1.12D-04    127.6
-                 5     -595.6492945971  2.66D-05  2.31D-05    127.7
-                 6     -595.6492946400  3.29D-06  2.19D-06    127.7
-                 7     -595.6492946301  9.98D-07  7.47D-07    127.8
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6492946301
- (electrostatic) solvation energy =       595.6492946301 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.649294630136
-      One-electron energy =  -1003.816735392596
-      Two-electron energy =    319.787156940784
- Nuclear repulsion energy =     81.946355798905
-             COSMO energy =      6.433928022771
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0671
-    2  -25.8149
-    3  -11.2221
-    4  -10.4586
-    5   -7.9222
-    6   -7.9194
-    7   -7.9194
-    8   -1.2413
-    9   -1.0659
-   10   -0.9172
-   11   -0.6103
-   12   -0.6064
-   13   -0.4670
-   14   -0.4294
-   15   -0.4276
-   16   -0.3506
-   17   -0.3500
-   18   -0.3316
-   19    0.1466
-   20    0.3075
-   21    0.3468
-   22    0.4816
-   23    0.7304
-   24    0.8091
-   25    0.8133
-   26    0.8725
-   27    0.9471
-   28    0.9626
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.241340D+00
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 3.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.824753  2 F  s                 10     -0.252798  2 F  s          
-    11      0.229845  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.065941D+00
-              MO Center=  2.4D-01, -7.6D-01,  2.3D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.502832  6 Cl s                 34      0.419914  6 Cl s          
-    26     -0.402332  6 Cl s                  6      0.317501  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.172294D-01
-              MO Center= -9.3D-02,  1.6D-01, -1.6D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.580732  1 C  s                 34     -0.331311  6 Cl s          
-    30     -0.288872  6 Cl s                 26      0.241066  6 Cl s          
-     2      0.188809  1 C  s                  1     -0.186123  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.103487D-01
-              MO Center= -1.6D-01,  7.4D-01, -8.7D-02, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.291674  1 C  pz                 9      0.248882  1 C  pz         
-    19      0.241335  3 H  s                  4      0.211356  1 C  py         
-     8      0.180172  1 C  py                 3      0.167890  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.063788D-01
-              MO Center= -2.8D-01,  4.5D-01, -4.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.326676  1 C  px                 7      0.256438  1 C  px         
-    21      0.229230  4 H  s                  5     -0.211683  1 C  pz         
-    23     -0.212448  5 H  s                  9     -0.168232  1 C  pz         
-    22      0.167655  4 H  s                 24     -0.157153  5 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.669595D-01
-              MO Center=  2.5D-01, -7.5D-01,  2.6D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.454988  6 Cl py                36      0.378635  6 Cl py         
-    28     -0.215132  6 Cl py                 8     -0.193580  1 C  py         
-     4     -0.174582  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.294020D-01
-              MO Center=  3.9D-01, -1.1D+00,  4.3D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.471730  6 Cl pz                37      0.437700  6 Cl pz         
-    31      0.252284  6 Cl px                35      0.234362  6 Cl px         
-    32      0.225550  6 Cl py                29     -0.219483  6 Cl pz         
-    36      0.209666  6 Cl py         
-
- Vector   15  Occ=2.000000D+00  E=-4.275514D-01
-              MO Center=  3.8D-01, -1.2D+00,  3.9D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.501024  6 Cl px                35      0.465927  6 Cl px         
-    33     -0.294174  6 Cl pz                37     -0.273204  6 Cl pz         
-    27     -0.232934  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.506199D-01
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.636229  2 F  px                12      0.504972  2 F  px         
-
- Vector   17  Occ=2.000000D+00  E=-3.500441D-01
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.6D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.586553  2 F  pz                14      0.464538  2 F  pz         
-    17     -0.251073  2 F  py                13     -0.202265  2 F  py         
-
- Vector   18  Occ=2.000000D+00  E=-3.315897D-01
-              MO Center=  2.2D-01,  2.6D+00,  9.8D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.537767  2 F  py                13      0.439247  2 F  py         
-    20     -0.317433  3 H  s                  6      0.312816  1 C  s          
-    18      0.228769  2 F  pz                 9      0.187911  1 C  pz         
-    14      0.187338  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.465716D-01
-              MO Center= -2.0D-02, -5.6D-03, -6.4D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.782767  1 C  py                36      0.605976  6 Cl py         
-     6     -0.573638  1 C  s                 34      0.366718  6 Cl s          
-     4      0.329605  1 C  py                 9     -0.279612  1 C  pz         
-    32      0.270701  6 Cl py                 7     -0.260047  1 C  px         
-    37     -0.238648  6 Cl pz                35     -0.207711  6 Cl px         
-
- Vector   20  Occ=0.000000D+00  E= 3.074811D-01
-              MO Center= -5.0D-01,  4.5D-01, -7.7D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.020102  1 C  s                 24     -1.396032  5 H  s          
-    22     -1.354281  4 H  s                  9     -0.653901  1 C  pz         
-     7     -0.385230  1 C  px                20     -0.191735  3 H  s          
-    30      0.164353  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.467961D-01
-              MO Center= -4.6D-01,  4.6D-01, -7.9D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.553216  4 H  s                 24     -1.513139  5 H  s          
-     7     -1.258232  1 C  px                 9      0.730302  1 C  pz         
-     3     -0.247384  1 C  px                 8     -0.165662  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.816274D-01
-              MO Center=  9.6D-02,  1.2D+00,  4.2D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.274574  3 H  s                  6     -1.060672  1 C  s          
-     9     -1.031301  1 C  pz                 8     -0.904220  1 C  py         
-     7     -0.470464  1 C  px                24     -0.350660  5 H  s          
-    22     -0.341899  4 H  s                 15     -0.308197  2 F  s          
-    17      0.304598  2 F  py                 5     -0.183679  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.303841D-01
-              MO Center=  5.2D-01, -1.5D+00,  5.6D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.694913  6 Cl s                 34     -1.670484  6 Cl s          
-    32     -0.443939  6 Cl py                26     -0.384538  6 Cl s          
-    36      0.307081  6 Cl py                 8     -0.196168  1 C  py         
-    33      0.184918  6 Cl pz                 6     -0.178669  1 C  s          
-    31      0.160274  6 Cl px         
-
- Vector   24  Occ=0.000000D+00  E= 8.091187D-01
-              MO Center=  3.3D-01, -9.7D-01,  3.5D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.903571  6 Cl pz                37     -0.803007  6 Cl pz         
-    32      0.584027  6 Cl py                36     -0.574401  6 Cl py         
-    31      0.383669  6 Cl px                35     -0.333489  6 Cl px         
-     9     -0.289003  1 C  pz                 8     -0.270813  1 C  py         
-    29     -0.261961  6 Cl pz                19      0.260587  3 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.132531D-01
-              MO Center=  3.4D-01, -1.0D+00,  3.5D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.010930  6 Cl px                35     -0.922510  6 Cl px         
-    33     -0.526230  6 Cl pz                37      0.483227  6 Cl pz         
-     7     -0.331136  1 C  px                27     -0.292343  6 Cl px         
-    23     -0.211950  5 H  s                 21      0.208445  4 H  s          
-     3      0.190857  1 C  px                 9      0.177325  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.724617D-01
-              MO Center=  1.7D-01, -6.3D-01,  1.5D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.244386  6 Cl py                34      1.202228  6 Cl s          
-     8      0.915690  1 C  py                32     -0.838546  6 Cl py         
-    30     -0.820656  6 Cl s                 37     -0.623341  6 Cl pz         
-    35     -0.517962  6 Cl px                33      0.452585  6 Cl pz         
-    31      0.370685  6 Cl px                 4     -0.339296  1 C  py         
-
- Vector   27  Occ=0.000000D+00  E= 9.470868D-01
-              MO Center= -5.4D-02,  3.5D-01, -5.1D-02, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.273480  1 C  px                 9     -0.677744  1 C  pz         
-     3     -0.654915  1 C  px                35     -0.572774  6 Cl px         
-    23      0.470488  5 H  s                 21     -0.450574  4 H  s          
-    31      0.395595  6 Cl px                 5      0.345689  1 C  pz         
-    37      0.312964  6 Cl pz                33     -0.218426  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.625830D-01
-              MO Center= -1.8D-01,  1.5D-01, -2.9D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.268412  1 C  pz                 5     -0.667285  1 C  pz         
-     8      0.657034  1 C  py                 7      0.593692  1 C  px         
-    37     -0.533654  6 Cl pz                19     -0.443656  3 H  s          
-    33      0.363487  6 Cl pz                36     -0.334789  6 Cl py         
-     3     -0.323427  1 C  px                21      0.294514  4 H  s          
-
-
- center of mass
- --------------
- x =   0.42397794 y =   0.58025994 z =   0.85373136
-
- moments of inertia (a.u.)
- ------------------
-         837.450511464652          39.081440293345         -18.522306961003
-          39.081440293345          84.808187243190        -106.276665483703
-         -18.522306961003        -106.276665483703         794.636304429019
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.64   1.99  0.38  1.50  1.23  1.54
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.38
-    3 H    1     0.67   0.44  0.23
-    4 H    1     0.72   0.48  0.25
-    5 H    1     0.72   0.48  0.25
-    6 Cl  17    17.41   2.00  1.96  5.91  1.10  2.96  0.91  2.58
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.001133      0.000000     13.176539
-     1   0 1 0     -3.153478      0.000000     20.482243
-     1   0 0 1     -2.493653      0.000000     26.920778
-
-     2   2 0 0    -19.687383      0.000000     19.296842
-     2   1 1 0     -1.392610      0.000000    -11.763312
-     2   1 0 1     -1.155249      0.000000     21.209255
-     2   0 2 0    -48.489311      0.000000    384.255804
-     2   0 1 1     -9.150313      0.000000     64.960102
-     2   0 0 2    -23.258185      0.000000     57.837670
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.415997   1.075151  -0.552192   -0.001428   0.034594   0.003343
-   2 F       0.457252   5.534023   2.056034   -0.000576   0.008701   0.000888
-   3 H       0.160497   2.453534   0.778568   -0.003371  -0.025210  -0.013044
-   4 H       0.534273   1.072232  -2.333737   -0.000094  -0.002684   0.004040
-   5 H      -2.393534   0.685432  -0.672085    0.004030  -0.003297   0.002014
-   6 Cl      0.779766  -2.352122   0.820993    0.001441  -0.012104   0.002758
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     8
- neb: final energy  -595.64929463013584     
- neb: running bead                     9
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.45148035    0.97955366   -0.63069542     2.000
-     2    0.62107571    5.61959389    2.36259998     1.720
-     3    0.05898107    2.49833360    0.61553863     1.300
-     4    0.49059743    0.95853218   -2.42702203     1.300
-     5   -2.43430074    0.57807615   -0.77295181     1.300
-     6    0.83738339   -2.16583804    0.95011161     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     23,   194 )     194
-    2 (     29,   500 )     500
-    3 (      0,     0 )       0
-    4 (     14,   164 )     164
-    5 (     14,   156 )     156
-    6 (     26,   445 )     445
- number of -cosmo- surface points =      106
- molecular surface =     91.619 angstrom**2
- molecular volume  =     56.503 angstrom**3
- G(cav/disp)       =      1.318 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     130.8s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     130.8s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.806D+04 #integrals = 1.727D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6506961762  2.61D-02  7.62D-03    128.4
-                 2     -595.6507568053  1.45D-03  1.19D-03    128.5
-                 3     -595.6507557251  3.00D-04  2.56D-04    128.6
-                 4     -595.6507550577  6.09D-05  5.27D-05    128.7
-                 5     -595.6507555504  1.13D-05  9.00D-06    128.7
-                 6     -595.6507555370  1.76D-06  1.02D-06    128.8
-                 7     -595.6507554044  8.16D-07  4.82D-07    128.9
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6507554044
- (electrostatic) solvation energy =       595.6507554044 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.650755404432
-      One-electron energy =  -1003.870254418615
-      Two-electron energy =    319.774991330830
- Nuclear repulsion energy =     82.030101913087
-             COSMO energy =      6.414405770266
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0752
-    2  -25.8068
-    3  -11.2224
-    4  -10.4677
-    5   -7.9314
-    6   -7.9282
-    7   -7.9282
-    8   -1.2324
-    9   -1.0817
-   10   -0.9138
-   11   -0.6060
-   12   -0.6047
-   13   -0.4821
-   14   -0.4336
-   15   -0.4324
-   16   -0.3432
-   17   -0.3430
-   18   -0.3272
-   19    0.1596
-   20    0.3077
-   21    0.3435
-   22    0.4575
-   23    0.7297
-   24    0.8088
-   25    0.8102
-   26    0.8653
-   27    0.9498
-   28    0.9658
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.232415D+00
-              MO Center=  3.3D-01,  3.0D+00,  1.2D+00, r^2= 3.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.828515  2 F  s                 10     -0.253287  2 F  s          
-    11      0.229669  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.081687D+00
-              MO Center=  2.5D-01, -6.9D-01,  2.6D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.504564  6 Cl s                 34      0.408549  6 Cl s          
-    26     -0.401781  6 Cl s                  6      0.321079  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.138079D-01
-              MO Center= -1.0D-01,  1.4D-01, -1.8D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.585104  1 C  s                 34     -0.336983  6 Cl s          
-    30     -0.291765  6 Cl s                 26      0.241929  6 Cl s          
-     1     -0.184915  1 C  s                  2      0.184111  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.059501D-01
-              MO Center= -2.2D-01,  6.3D-01, -1.2D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.245492  1 C  pz                19      0.233237  3 H  s          
-     4      0.230060  1 C  py                 9      0.214833  1 C  pz         
-     8      0.202118  1 C  py                 3      0.199845  1 C  px         
-     7      0.168080  1 C  px                23     -0.162174  5 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.047074D-01
-              MO Center= -2.3D-01,  3.9D-01, -5.1D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.298178  1 C  px                 5     -0.243708  1 C  pz         
-     7      0.239600  1 C  px                21      0.236667  4 H  s          
-     9     -0.200845  1 C  pz                23     -0.187208  5 H  s          
-    22      0.172166  4 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.821449D-01
-              MO Center=  2.5D-01, -6.7D-01,  2.7D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.423586  6 Cl py                36      0.331694  6 Cl py         
-     8     -0.201008  1 C  py                28     -0.199694  6 Cl py         
-    33     -0.192416  6 Cl pz                 4     -0.187609  1 C  py         
-    31     -0.160986  6 Cl px         
-
- Vector   14  Occ=2.000000D+00  E=-4.336411D-01
-              MO Center=  4.0D-01, -9.8D-01,  4.8D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.425701  6 Cl pz                37      0.390647  6 Cl pz         
-    32      0.296369  6 Cl py                36      0.271685  6 Cl py         
-    31      0.262834  6 Cl px                35      0.241687  6 Cl px         
-    29     -0.197362  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.324193D-01
-              MO Center=  3.9D-01, -1.0D+00,  4.3D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.483749  6 Cl px                35      0.444798  6 Cl px         
-    33     -0.324206  6 Cl pz                37     -0.297695  6 Cl pz         
-    27     -0.224186  6 Cl px                29      0.150229  6 Cl pz         
-
- Vector   16  Occ=2.000000D+00  E=-3.432431D-01
-              MO Center=  3.3D-01,  3.0D+00,  1.2D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.634397  2 F  px                12      0.502985  2 F  px         
-
- Vector   17  Occ=2.000000D+00  E=-3.430476D-01
-              MO Center=  3.3D-01,  3.0D+00,  1.2D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.555498  2 F  pz                14      0.440191  2 F  pz         
-    17     -0.320333  2 F  py                13     -0.254741  2 F  py         
-
- Vector   18  Occ=2.000000D+00  E=-3.271938D-01
-              MO Center=  3.0D-01,  2.8D+00,  1.1D+00, r^2= 1.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.514645  2 F  py                13      0.417478  2 F  py         
-    20     -0.332473  3 H  s                  6      0.300428  1 C  s          
-    18      0.287640  2 F  pz                14      0.233782  2 F  pz         
-     8      0.169060  1 C  py                 9      0.163497  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.596290D-01
-              MO Center=  5.4D-03, -8.8D-02, -3.7D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8     -0.768095  1 C  py                 6      0.739789  1 C  s          
-    36     -0.644990  6 Cl py                34     -0.448699  6 Cl s          
-     9      0.350401  1 C  pz                37      0.321893  6 Cl pz         
-     4     -0.300265  1 C  py                 7      0.296584  1 C  px         
-    32     -0.264076  6 Cl py                35      0.262387  6 Cl px         
-
- Vector   20  Occ=0.000000D+00  E= 3.076986D-01
-              MO Center= -5.2D-01,  4.0D-01, -8.1D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.987478  1 C  s                 24     -1.384945  5 H  s          
-    22     -1.347978  4 H  s                  9     -0.678573  1 C  pz         
-     7     -0.397698  1 C  px                20     -0.200767  3 H  s          
-    30      0.174799  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.434839D-01
-              MO Center= -4.8D-01,  4.0D-01, -8.3D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.533306  4 H  s                 24     -1.499346  5 H  s          
-     7     -1.253186  1 C  px                 9      0.721712  1 C  pz         
-     3     -0.246691  1 C  px                 8     -0.162233  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.574729D-01
-              MO Center=  3.2D-02,  1.3D+00,  3.2D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.117157  3 H  s                  6     -0.955653  1 C  s          
-     8     -0.928190  1 C  py                 9     -0.931798  1 C  pz         
-     7     -0.410449  1 C  px                24     -0.346027  5 H  s          
-    22     -0.339527  4 H  s                 17      0.247576  2 F  py         
-    15     -0.235011  2 F  s                  4     -0.179601  1 C  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.296773D-01
-              MO Center=  5.7D-01, -1.4D+00,  6.5D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.692957  6 Cl s                 34     -1.701227  6 Cl s          
-    32     -0.434556  6 Cl py                26     -0.380079  6 Cl s          
-    36      0.274931  6 Cl py                33      0.222060  6 Cl pz         
-     8     -0.218157  1 C  py                31      0.182507  6 Cl px         
-
- Vector   24  Occ=0.000000D+00  E= 8.087817D-01
-              MO Center=  3.8D-01, -9.5D-01,  4.3D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.823097  6 Cl pz                37     -0.741669  6 Cl pz         
-    32      0.673736  6 Cl py                36     -0.652051  6 Cl py         
-    31      0.471212  6 Cl px                35     -0.421113  6 Cl px         
-    29     -0.237738  6 Cl pz                19      0.232774  3 H  s          
-     8     -0.227164  1 C  py                 9     -0.198037  1 C  pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.101823D-01
-              MO Center=  3.7D-01, -9.5D-01,  4.1D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.975184  6 Cl px                35     -0.898901  6 Cl px         
-    33     -0.625592  6 Cl pz                37      0.575949  6 Cl pz         
-    27     -0.281307  6 Cl px                 7     -0.262982  1 C  px         
-    21      0.206467  4 H  s                 23     -0.191457  5 H  s          
-    29      0.180482  6 Cl pz                 9      0.168607  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.652561D-01
-              MO Center=  2.3D-01, -6.6D-01,  2.4D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.315932  6 Cl s                 36      1.253740  6 Cl py         
-     8      0.899629  1 C  py                30     -0.865070  6 Cl s          
-    32     -0.816464  6 Cl py                37     -0.734855  6 Cl pz         
-    35     -0.576405  6 Cl px                33      0.503636  6 Cl pz         
-    31      0.390748  6 Cl px                 9     -0.385906  1 C  pz         
-
- Vector   27  Occ=0.000000D+00  E= 9.497512D-01
-              MO Center= -8.3D-02,  3.5D-01, -8.9D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.270107  1 C  px                 9     -0.715834  1 C  pz         
-     3     -0.656933  1 C  px                35     -0.564674  6 Cl px         
-    23      0.468775  5 H  s                 21     -0.465533  4 H  s          
-     5      0.368751  1 C  pz                31      0.362625  6 Cl px         
-    37      0.318707  6 Cl pz                33     -0.205964  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.658304D-01
-              MO Center= -1.9D-01,  1.6D-01, -3.3D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.223106  1 C  pz                 8      0.784431  1 C  py         
-     5     -0.639485  1 C  pz                 7      0.592644  1 C  px         
-    37     -0.477930  6 Cl pz                19     -0.469218  3 H  s          
-    36     -0.382300  6 Cl py                 4     -0.362989  1 C  py         
-     3     -0.315258  1 C  px                33      0.296768  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.48940701 y =   0.67904180 z =   0.98472550
-
- moments of inertia (a.u.)
- ------------------
-         833.664412148385          26.143015226067         -26.599906583106
-          26.143015226067         106.396736770867        -125.489814200307
-         -26.599906583106        -125.489814200307         775.244800872456
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.69   1.99  0.37  1.51  1.23  1.58
-    2 F    9     9.85   1.98  0.42  2.47  1.58  3.39
-    3 H    1     0.69   0.44  0.25
+    1 C    6     6.69   1.99  0.37  1.52  1.23  1.59
+    2 F    9     9.88   1.98  0.41  2.47  1.59  3.42
+    3 H    1     0.73   0.44  0.29
     4 H    1     0.72   0.47  0.25
-    5 H    1     0.72   0.47  0.25
-    6 Cl  17    17.33   2.00  1.96  5.91  1.10  2.97  0.90  2.49
+    5 H    1     0.69   0.47  0.22
+    6 Cl  17    17.28   2.00  1.96  5.91  1.11  2.98  0.89  2.44
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -58518,19 +54603,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -1.133529      0.000000     15.231595
-     1   0 1 0     -3.616976      0.000000     23.669362
-     1   0 0 1     -2.823307      0.000000     31.046690
+     1   1 0 0     -1.280261      0.000000    -18.844543
+     1   0 1 0      0.230279      0.000000    -20.218121
+     1   0 0 1     -4.088435      0.000000     16.741297
 
-     2   2 0 0    -19.804239      0.000000     22.785193
-     2   1 1 0     -2.358252      0.000000     -2.863185
-     2   1 0 1     -1.628218      0.000000     29.167203
-     2   0 2 0    -49.196104      0.000000    377.214823
-     2   0 1 1    -11.007044      0.000000     79.567095
-     2   0 0 2    -24.471580      0.000000     74.836452
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -24.403785      0.000000    107.504139
+     2   1 1 0     -5.217262      0.000000    100.424415
+     2   1 0 1     -9.213816      0.000000    121.912327
+     2   0 2 0    -23.545567      0.000000    136.963311
+     2   0 1 1     -7.498578      0.000000     93.871347
+     2   0 0 2    -38.464390      0.000000    219.321538
 
                               NWChem Gradients Module
                               -----------------------
@@ -58547,47 +54629,69 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.451480   0.979554  -0.630695   -0.003673   0.010819  -0.007942
-   2 F       0.621076   5.619594   2.362600    0.001629   0.010902   0.004748
-   3 H       0.058981   2.498334   0.615539   -0.001897  -0.014829  -0.007190
-   4 H       0.490597   0.958532  -2.427022    0.000505  -0.001793   0.000578
-   5 H      -2.434301   0.578076  -0.772952    0.000705  -0.002370   0.000523
-   6 Cl      0.837383  -2.165838   0.950112    0.002730  -0.002730   0.009283
+   1 C      -0.617546   0.914406  -0.827811   -0.405764   0.252816  -0.062569
+   2 F       2.056581   1.422227   4.593237    0.006416   0.001436   0.012694
+   3 H       0.288249   1.051274   1.028554    0.000686   0.000082   0.002226
+   4 H       0.662044   1.055396  -2.395563    0.000734   0.000100  -0.000264
+   5 H      -2.265232   2.078689  -1.045253    0.397523  -0.257751   0.048273
+   6 Cl     -1.901974  -2.511174  -1.012865    0.000404   0.003318  -0.000360
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.37   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
- neb: finished bead                     9
- neb: final energy  -595.65075540443161     
- neb: reducing timestep=   5.0000000000000010E-002
- neb: sum0a,sum0b,sum0,sum0_old=   2.4984858511895667E-002   4.0494641606251075E-002   4.0494641606251075E-002   2.4984858511895667E-002                    2 F   2.5000000000000005E-002
- neb: sum,sum0,sum0_old=   2.4984858511895667E-002   4.0494641606251075E-002   2.4984858511895667E-002
- neb: |<s|s>|,<g|s>=   1.5806599416666338E-002   2.4984858511895667E-002
- neb: taking fixed point step, running internal beads
- neb: running bead                     2
+ string: finished bead  10 energy=       -595.649834
+ string: iteration #                    1
+ string: Damped Verlet step, stepsize=  0.10000000000000001     
+ string: running bead                     2
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.46320310    1.03173417   -0.65418767     2.000
+     2    0.28211854    4.70358133    1.74969093     1.720
+     3    0.03803408    2.08695658    0.45238051     1.300
+     4    0.51619768    0.95414040   -2.34671882     1.300
+     5   -2.27208664    0.60509191   -0.50310576     1.300
+     6    0.56693637   -1.57589706    0.66468409     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     16,     0 )       0
+    2 (     25,     0 )       0
+    3 (      3,     0 )       0
+    4 (     15,     0 )       0
+    5 (     13,     0 )       0
+    6 (     24,     0 )       0
+ number of -cosmo- surface points =       96
+ molecular surface =     91.795 angstrom**2
+ molecular volume  =     56.925 angstrom**3
+ G(cav/disp)       =      1.319 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -58596,31 +54700,1345 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     126.6s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     126.6s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5073689962  1.72D-01  5.30D-02    126.7
+                 2     -595.5084101712  8.64D-03  3.40D-03    126.7
+                 3     -595.5084201885  5.26D-04  3.86D-04    126.9
+                 4     -595.5084202480  8.36D-05  6.42D-05    127.1
+                 5     -595.5084202510  1.35D-05  1.04D-05    127.3
+                 6     -595.5084202467  2.18D-06  1.68D-06    127.4
+                 7     -595.5084202517  3.54D-07  2.62D-07    127.5
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5084202517
+ (electrostatic) solvation energy =       595.5084202517 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.508420251673
+      One-electron energy =  -1039.893074599507
+      Two-electron energy =    337.729567411052
+ Nuclear repulsion energy =     99.818165496700
+             COSMO energy =      6.836921440081
+
+        Time for solution =      0.9s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0611
+    2  -25.8036
+    3  -11.1243
+    4  -10.4640
+    5   -7.9286
+    6   -7.9232
+    7   -7.9231
+    8   -1.2434
+    9   -1.1846
+   10   -0.8910
+   11   -0.6600
+   12   -0.6496
+   13   -0.5158
+   14   -0.4240
+   15   -0.4165
+   16   -0.3448
+   17   -0.3439
+   18   -0.3155
+   19    0.2866
+   20    0.3283
+   21    0.3693
+   22    0.5552
+   23    0.7615
+   24    0.8222
+   25    0.8289
+   26    0.8594
+   27    0.9184
+   28    0.9704
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.243400D+00
+              MO Center=  1.4D-01,  2.4D+00,  8.7D-01, r^2= 6.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.796408  2 F  s                 10     -0.245179  2 F  s          
+    11      0.222816  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.184607D+00
+              MO Center=  6.7D-02, -1.3D-01,  1.1D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.458560  1 C  s                 30      0.444871  6 Cl s          
+    26     -0.351875  6 Cl s                 34      0.269557  6 Cl s          
+    15     -0.167728  2 F  s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.909796D-01
+              MO Center= -1.8D-02,  1.9D-02,  2.7D-03, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.572959  1 C  s                 34     -0.465130  6 Cl s          
+    30     -0.375489  6 Cl s                 26      0.302703  6 Cl s          
+     1     -0.169116  1 C  s                  2      0.160734  1 C  s          
+    19      0.153625  3 H  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.600412D-01
+              MO Center= -2.0D-01,  4.9D-01, -1.4D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.249443  1 C  pz                 4      0.228955  1 C  py         
+    19      0.227912  3 H  s                  9      0.204851  1 C  pz         
+     3      0.195456  1 C  px                 8      0.188482  1 C  py         
+    23     -0.156130  5 H  s                  7      0.150973  1 C  px         
+
+ Vector   12  Occ=2.000000D+00  E=-6.495848D-01
+              MO Center= -1.6D-01,  3.1D-01, -4.4D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.283104  1 C  px                 5     -0.228601  1 C  pz         
+     7      0.225457  1 C  px                21      0.222033  4 H  s          
+     9     -0.190651  1 C  pz                23     -0.182853  5 H  s          
+    31      0.166747  6 Cl px         
+
+ Vector   13  Occ=2.000000D+00  E=-5.157615D-01
+              MO Center=  9.2D-02, -3.0D-01,  9.6D-02, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.446629  6 Cl py                36      0.263389  6 Cl py         
+    34     -0.247240  6 Cl s                  4     -0.234797  1 C  py         
+    28     -0.206884  6 Cl py                 8     -0.197716  1 C  py         
+    33     -0.177776  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.240056D-01
+              MO Center=  2.5D-01, -4.5D-01,  3.2D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.465208  6 Cl pz                37      0.431091  6 Cl pz         
+    32      0.254279  6 Cl py                36      0.245290  6 Cl py         
+    29     -0.214294  6 Cl pz                31      0.182541  6 Cl px         
+    35      0.168132  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-4.165031D-01
+              MO Center=  2.0D-01, -6.4D-01,  2.2D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.513911  6 Cl px                35      0.487389  6 Cl px         
+    27     -0.236619  6 Cl px                33     -0.237312  6 Cl pz         
+    37     -0.225644  6 Cl pz                 3     -0.153458  1 C  px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.448104D-01
+              MO Center=  1.5D-01,  2.5D+00,  9.2D-01, r^2= 4.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.554627  2 F  px                12      0.437422  2 F  px         
+    18     -0.307503  2 F  pz                14     -0.242961  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.439104D-01
+              MO Center=  1.5D-01,  2.5D+00,  9.2D-01, r^2= 5.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.468901  2 F  pz                14      0.365552  2 F  pz         
+    16      0.318386  2 F  px                17     -0.297660  2 F  py         
+    12      0.250466  2 F  px                13     -0.244064  2 F  py         
+    20      0.195781  3 H  s          
+
+ Vector   18  Occ=2.000000D+00  E=-3.154515D-01
+              MO Center=  1.3D-01,  2.1D+00,  7.7D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.492404  2 F  py                13      0.404630  2 F  py         
+     6      0.382977  1 C  s                 20     -0.330579  3 H  s          
+    18      0.292371  2 F  pz                14      0.238983  2 F  pz         
+     9      0.200504  1 C  pz                 8      0.158624  1 C  py         
+     4      0.150064  1 C  py         
+
+ Vector   19  Occ=0.000000D+00  E= 2.865666D-01
+              MO Center= -2.9D-02, -1.3D-01, -9.3D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.962656  1 C  s                 34     -1.174019  6 Cl s          
+     8     -1.111615  1 C  py                36     -1.082909  6 Cl py         
+    37      0.586684  6 Cl pz                24     -0.519866  5 H  s          
+    22     -0.511327  4 H  s                 35      0.430442  6 Cl px         
+     7      0.288680  1 C  px                 9      0.274741  1 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 3.283380D-01
+              MO Center= -2.5D-01,  4.0D-01, -7.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.604753  1 C  s                 22     -1.465087  4 H  s          
+    24     -1.186380  5 H  s                  9     -0.881058  1 C  pz         
+     7     -0.399654  1 C  px                36      0.326471  6 Cl py         
+    30      0.274826  6 Cl s                  8      0.223916  1 C  py         
+     5     -0.191353  1 C  pz                34      0.183085  6 Cl s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.693119D-01
+              MO Center= -6.4D-01,  3.4D-01, -6.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.962878  5 H  s                 22     -1.566909  4 H  s          
+     7      1.472364  1 C  px                 9     -0.851092  1 C  pz         
+     6     -0.381344  1 C  s                  3      0.235285  1 C  px         
+
+ Vector   22  Occ=0.000000D+00  E= 5.551895D-01
+              MO Center=  1.0D-01,  7.0D-01,  2.9D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      3.394452  3 H  s                  6     -2.221714  1 C  s          
+     9     -1.493597  1 C  pz                 8     -1.226082  1 C  py         
+     7     -0.772203  1 C  px                34      0.643836  6 Cl s          
+    30     -0.579416  6 Cl s                 24     -0.486754  5 H  s          
+    15     -0.483967  2 F  s                 36      0.401045  6 Cl py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.614572D-01
+              MO Center=  4.2D-01, -1.2D+00,  4.3D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.480047  6 Cl s                 30     -1.340078  6 Cl s          
+    32      0.747797  6 Cl py                20     -0.581899  3 H  s          
+    36     -0.553582  6 Cl py                 8      0.540891  1 C  py         
+     6      0.510448  1 C  s                 26      0.298131  6 Cl s          
+    31     -0.261309  6 Cl px                33     -0.244298  6 Cl pz         
+
+ Vector   24  Occ=0.000000D+00  E= 8.222466D-01
+              MO Center=  1.7D-01, -8.1D-01,  8.1D-02, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -1.093110  6 Cl pz                33      1.040011  6 Cl pz         
+    34      0.615365  6 Cl s                 35     -0.489083  6 Cl px         
+    31      0.433000  6 Cl px                30     -0.418111  6 Cl s          
+     6     -0.321951  1 C  s                  9     -0.298109  1 C  pz         
+    29     -0.293527  6 Cl pz                32      0.289816  6 Cl py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.288512D-01
+              MO Center=  3.2D-01, -8.6D-01,  3.7D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35     -1.107166  6 Cl px                31      1.089821  6 Cl px         
+    37      0.569438  6 Cl pz                33     -0.538805  6 Cl pz         
+    27     -0.309127  6 Cl px                24     -0.277602  5 H  s          
+    32      0.213541  6 Cl py                22      0.207656  4 H  s          
+    36     -0.204860  6 Cl py                29      0.152555  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.593647D-01
+              MO Center= -2.4D-01,  1.1D-02, -2.8D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.455417  6 Cl s                 20     -1.048869  3 H  s          
+    30     -1.020408  6 Cl s                  8      0.916825  1 C  py         
+    36      0.902133  6 Cl py                 9      0.685620  1 C  pz         
+     7      0.639186  1 C  px                35     -0.570460  6 Cl px         
+    32     -0.564088  6 Cl py                37     -0.500554  6 Cl pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.184333D-01
+              MO Center=  1.9D-01,  4.9D-01,  2.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.360652  3 H  s                 34     -1.197237  6 Cl s          
+    36     -1.084819  6 Cl py                30      0.823501  6 Cl s          
+    32      0.545717  6 Cl py                 7      0.462883  1 C  px         
+     4     -0.436838  1 C  py                19     -0.404076  3 H  s          
+     9      0.309957  1 C  pz                15     -0.301275  2 F  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.704380D-01
+              MO Center= -2.0D-01,  6.7D-01, -1.7D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.303737  1 C  px                 9     -1.250067  1 C  pz         
+    21     -0.605109  4 H  s                  5      0.542335  1 C  pz         
+     3     -0.495537  1 C  px                23      0.421450  5 H  s          
+    24      0.405699  5 H  s                 22     -0.318468  4 H  s          
+    37      0.279300  6 Cl pz                35     -0.219823  6 Cl px         
+
+
+ center of mass
+ --------------
+ x =   0.25938529 y =   0.72921022 z =   0.66991773
+
+ moments of inertia (a.u.)
+ ------------------
+         542.718144215695          25.625458557228         -14.151930241817
+          25.625458557228          69.953586832599         -76.310306896866
+         -14.151930241817         -76.310306896866         505.079341074289
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.95   1.99  0.39  1.80  1.27  1.50
+    2 F    9     9.83   1.98  0.42  2.48  1.57  3.38
+    3 H    1     0.60   0.55  0.05
+    4 H    1     0.76   0.49  0.27
+    5 H    1     0.75   0.52  0.23
+    6 Cl  17    17.11   2.00  1.96  5.91  1.11  3.09  0.86  2.19
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.592993      0.000000      7.679912
+     1   0 1 0     -3.187813      0.000000     25.378576
+     1   0 0 1     -1.929571      0.000000     20.724278
+
+     2   2 0 0    -19.167069      0.000000     12.898031
+     2   1 1 0     -0.580748      0.000000     -6.915995
+     2   1 0 1     -1.010104      0.000000     12.615819
+     2   0 2 0    -39.898890      0.000000    253.350532
+     2   0 1 1     -6.570892      0.000000     50.612157
+     2   0 0 2    -22.059512      0.000000     43.596071
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.463203   1.031734  -0.654188    0.066523   0.149951   0.228551
+   2 F       0.282119   4.703581   1.749691   -0.006118  -0.034240  -0.023088
+   3 H       0.038034   2.086957   0.452381   -0.085644  -0.248334  -0.189851
+   4 H       0.516198   0.954140  -2.346719    0.008132  -0.027506   0.042269
+   5 H      -2.272087   0.605092  -0.503106    0.094383  -0.020043   0.028750
+   6 Cl      0.566936  -1.575897   0.664684   -0.077275   0.180172  -0.086631
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   2 energy=       -595.508420
+ string: running bead                     3
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.28984426    2.21571721   -0.07136024     2.000
-     2   -0.48867773    4.96685983    0.28162412     1.720
-     3    0.73825358    1.82347530    1.57282498     1.300
-     4    0.74060334    1.68020349   -1.75890089     1.300
-     5   -2.10661040    1.27184973   -0.08434608     1.300
-     6    0.52853198   -3.48985412    0.15773907     2.050
+     1   -0.47180325    1.06949482   -0.67755581     2.000
+     2   -0.07199600    3.75267305    1.15667100     1.720
+     3    0.02610530    1.72404839    0.30253280     1.300
+     4    0.53203909    0.94883110   -2.28239064     1.300
+     5   -2.08732633    0.64485237   -0.22879713     1.300
+     6    0.29103562   -0.96202290    0.38982219     2.050
  number of segments per atom =         32
- number of   points per atom =        640
+ number of   points per atom =         32
  atom (   nspa,  nppa )
  ----------------------
-    1 (     20,   175 )     175
-    2 (     24,   361 )     361
-    3 (      9,   134 )     134
-    4 (     10,   142 )     142
-    5 (     14,   135 )     135
-    6 (     28,   508 )     508
- number of -cosmo- surface points =      105
- molecular surface =     90.271 angstrom**2
- molecular volume  =     55.740 angstrom**3
- G(cav/disp)       =      1.311 kcal/mol
+    1 (     15,     0 )       0
+    2 (     23,     0 )       0
+    3 (      0,     0 )       0
+    4 (     13,     0 )       0
+    5 (     10,     0 )       0
+    6 (     22,     0 )       0
+ number of -cosmo- surface points =       83
+ molecular surface =     83.527 angstrom**2
+ molecular volume  =     51.957 angstrom**3
+ G(cav/disp)       =      1.278 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     127.7s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     127.7s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -594.6484867246  5.71D-01  1.71D-01    127.8
+                 2     -594.6602334591  8.56D-02  2.81D-02    127.8
+                 3     -594.6610582614  5.70D-03  2.85D-03    127.9
+                 4     -594.6610649975  1.53D-04  6.43D-05    128.1
+                 5     -594.6610650032  1.83D-05  8.75D-06    128.3
+                 6     -594.6610650036  2.32D-06  1.13D-06    128.5
+                 7     -594.6610650052  2.97D-07  1.40D-07    128.6
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -594.6610650052
+ (electrostatic) solvation energy =       594.6610650052 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -594.661065005155
+      One-electron energy =  -1096.310452197984
+      Two-electron energy =    365.699504111028
+ Nuclear repulsion energy =    128.619355145216
+             COSMO energy =      7.330527936586
+
+        Time for solution =      0.9s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0451
+    2  -25.8126
+    3  -11.0397
+    4  -10.4706
+    5   -7.9372
+    6   -7.9252
+    7   -7.9247
+    8   -1.4241
+    9   -1.2857
+   10   -0.8433
+   11   -0.7571
+   12   -0.7397
+   13   -0.5459
+   14   -0.4012
+   15   -0.3833
+   16   -0.3676
+   17   -0.3391
+   18   -0.2136
+   19    0.3249
+   20    0.3724
+   21    0.4302
+   22    0.5752
+   23    0.7251
+   24    0.7785
+   25    0.8253
+   26    0.8379
+   27    0.8946
+   28    1.0802
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.424052D+00
+              MO Center= -6.0D-02,  4.3D-01,  7.7D-02, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.372396  1 C  s                 30      0.361874  6 Cl s          
+    26     -0.286583  6 Cl s                 15      0.284187  2 F  s          
+     1     -0.168987  1 C  s                  2      0.160311  1 C  s          
+    32      0.158515  6 Cl py         
+
+ Vector    9  Occ=2.000000D+00  E=-1.285660D+00
+              MO Center= -4.4D-02,  1.5D+00,  4.4D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.712078  2 F  s                 30     -0.234560  6 Cl s          
+     6     -0.229035  1 C  s                 10     -0.222611  2 F  s          
+    11      0.203908  2 F  s                 26      0.183819  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.432896D-01
+              MO Center=  1.6D-02,  2.2D-01,  1.5D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.561809  6 Cl s                  6     -0.499221  1 C  s          
+    30      0.371159  6 Cl s                 26     -0.296168  6 Cl s          
+    15      0.279953  2 F  s                 19     -0.229085  3 H  s          
+    32     -0.168611  6 Cl py         
+
+ Vector   11  Occ=2.000000D+00  E=-7.570753D-01
+              MO Center= -3.1D-01,  2.8D-01, -1.1D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.329339  1 C  px                31      0.294019  6 Cl px         
+    23     -0.244156  5 H  s                  7      0.209725  1 C  px         
+    34      0.176215  6 Cl s          
+
+ Vector   12  Occ=2.000000D+00  E=-7.397105D-01
+              MO Center=  2.0D-02,  2.5D-01, -3.7D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.306793  6 Cl s                  6     -0.302143  1 C  s          
+    33      0.290227  6 Cl pz                 5      0.288365  1 C  pz         
+    21     -0.220588  4 H  s                  9      0.191411  1 C  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-5.459031D-01
+              MO Center= -6.2D-02,  2.8D-01, -1.4D-02, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.424263  6 Cl py                34     -0.348387  6 Cl s          
+     4     -0.278001  1 C  py                28     -0.198723  6 Cl py         
+     8     -0.190811  1 C  py                36      0.168622  6 Cl py         
+    18      0.159387  2 F  pz                 5      0.157749  1 C  pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.012468D-01
+              MO Center=  6.5D-02,  2.0D-01,  1.6D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.449281  6 Cl pz                37      0.412765  6 Cl pz         
+    17      0.243433  2 F  py                36      0.208683  6 Cl py         
+    29     -0.203833  6 Cl pz                13      0.195652  2 F  py         
+    22      0.189471  4 H  s                 18      0.178581  2 F  pz         
+    32      0.178806  6 Cl py                31      0.159532  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.833436D-01
+              MO Center=  1.2D-02,  1.2D+00,  4.5D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.486735  2 F  px                12      0.393887  2 F  px         
+    35     -0.314849  6 Cl px                31     -0.304465  6 Cl px         
+    20      0.238222  3 H  s                  9     -0.208566  1 C  pz         
+     7      0.180386  1 C  px                 6     -0.168688  1 C  s          
+    37      0.164447  6 Cl pz                33      0.157261  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.676293D-01
+              MO Center= -3.5D-02,  1.9D+00,  5.6D-01, r^2= 7.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.545454  3 H  s                 18      0.470192  2 F  pz         
+    14      0.377685  2 F  pz                 6     -0.364417  1 C  s          
+    17     -0.356045  2 F  py                13     -0.289607  2 F  py         
+     8     -0.224795  1 C  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.391019D-01
+              MO Center= -3.2D-02,  4.4D-01,  2.0D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.468344  6 Cl px                31      0.410487  6 Cl px         
+    16      0.358337  2 F  px                12      0.281244  2 F  px         
+    24      0.280739  5 H  s                 20      0.218428  3 H  s          
+     3     -0.213816  1 C  px                22     -0.211152  4 H  s          
+    23      0.189283  5 H  s                 27     -0.186769  6 Cl px         
+
+ Vector   18  Occ=2.000000D+00  E=-2.135895D-01
+              MO Center= -1.9D-02,  1.1D+00,  3.2D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.442028  2 F  py                 6      0.415285  1 C  s          
+    36     -0.388825  6 Cl py                18      0.328945  2 F  pz         
+    13      0.323695  2 F  py                 4      0.272407  1 C  py         
+     9      0.267847  1 C  pz                32     -0.247794  6 Cl py         
+    14      0.242703  2 F  pz                 5      0.209480  1 C  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 3.248741D-01
+              MO Center= -1.9D-01,  1.4D-01, -5.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      3.068891  1 C  s                 22     -1.268861  4 H  s          
+    24     -1.252077  5 H  s                 34     -1.218476  6 Cl s          
+    36     -0.746639  6 Cl py                 8     -0.694222  1 C  py         
+    37      0.607355  6 Cl pz                 9     -0.341843  1 C  pz         
+    35      0.296268  6 Cl px                30      0.209235  6 Cl s          
+
+ Vector   20  Occ=0.000000D+00  E= 3.724056D-01
+              MO Center= -4.2D-01,  2.6D-01, -7.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24     -1.994057  5 H  s                 22      1.932501  4 H  s          
+     9      1.392498  1 C  pz                 7     -1.330569  1 C  px         
+     6      0.960596  1 C  s                 34     -0.526400  6 Cl s          
+    36     -0.385333  6 Cl py                20     -0.376355  3 H  s          
+     8     -0.355386  1 C  py                35      0.305455  6 Cl px         
+
+ Vector   21  Occ=0.000000D+00  E= 4.301874D-01
+              MO Center= -1.2D-01, -1.6D-01,  4.8D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      2.701732  6 Cl s                  6     -2.316101  1 C  s          
+    36      1.851111  6 Cl py                24     -1.322050  5 H  s          
+     7     -1.251177  1 C  px                 8      1.104403  1 C  py         
+     9     -1.025380  1 C  pz                37     -0.996308  6 Cl pz         
+    20      0.875372  3 H  s                 35     -0.677156  6 Cl px         
+
+ Vector   22  Occ=0.000000D+00  E= 5.751909D-01
+              MO Center=  7.5D-02,  4.1D-01,  1.3D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      5.235026  3 H  s                  6     -3.070212  1 C  s          
+     8     -1.711910  1 C  py                 9     -1.624560  1 C  pz         
+     7     -0.876563  1 C  px                15     -0.639542  2 F  s          
+    36     -0.601569  6 Cl py                30     -0.592122  6 Cl s          
+    24     -0.381604  5 H  s                 34     -0.340442  6 Cl s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.250542D-01
+              MO Center= -3.1D-01,  5.4D-01, -4.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.412829  1 C  s                 20     -1.319339  3 H  s          
+    30     -0.738425  6 Cl s                 36      0.741981  6 Cl py         
+     9      0.696460  1 C  pz                 8     -0.656095  1 C  py         
+    24     -0.637045  5 H  s                 32     -0.584143  6 Cl py         
+    22     -0.550460  4 H  s                  7      0.455490  1 C  px         
+
+ Vector   24  Occ=0.000000D+00  E= 7.784598D-01
+              MO Center=  3.5D-02,  1.3D-01, -1.6D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.617704  1 C  py                31     -0.604842  6 Cl px         
+     7      0.544252  1 C  px                 9      0.531128  1 C  pz         
+    33     -0.516188  6 Cl pz                35      0.409161  6 Cl px         
+    34      0.398022  6 Cl s                 19     -0.382193  3 H  s          
+    30     -0.325944  6 Cl s                 32     -0.321070  6 Cl py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.252502D-01
+              MO Center=  2.9D-01, -7.0D-01, -2.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.454336  6 Cl s                 37     -1.135583  6 Cl pz         
+     8      0.823575  1 C  py                30     -0.785497  6 Cl s          
+    33      0.710291  6 Cl pz                32      0.702264  6 Cl py         
+    20     -0.593306  3 H  s                 22     -0.556965  4 H  s          
+    31     -0.391263  6 Cl px                36     -0.332201  6 Cl py         
+
+ Vector   26  Occ=0.000000D+00  E= 8.379138D-01
+              MO Center= -3.5D-01, -5.4D-01,  2.6D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.369942  6 Cl s                 35     -1.292706  6 Cl px         
+    24     -0.913145  5 H  s                 31      0.869987  6 Cl px         
+    30     -0.733900  6 Cl s                  8      0.686493  1 C  py         
+    20     -0.582596  3 H  s                 32      0.433289  6 Cl py         
+    33     -0.405960  6 Cl pz                 9      0.365968  1 C  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 8.946009D-01
+              MO Center=  4.3D-01,  2.0D-01,  5.3D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      3.914274  3 H  s                 34     -2.814351  6 Cl s          
+     6     -1.362248  1 C  s                 30      1.327941  6 Cl s          
+    36     -1.230940  6 Cl py                 8     -0.801168  1 C  py         
+    15     -0.771392  2 F  s                 33      0.522648  6 Cl pz         
+    31      0.338957  6 Cl px                37     -0.329707  6 Cl pz         
+
+ Vector   28  Occ=0.000000D+00  E= 1.080223D+00
+              MO Center= -2.1D-01,  7.8D-01, -9.5D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.860514  1 C  px                 9     -1.728811  1 C  pz         
+    24      1.038804  5 H  s                 22     -0.908486  4 H  s          
+    21     -0.547906  4 H  s                  5      0.520954  1 C  pz         
+     3     -0.506254  1 C  px                20     -0.449319  3 H  s          
+    23      0.421150  5 H  s                 34      0.316270  6 Cl s          
+
+
+ center of mass
+ --------------
+ x =   0.02328698 y =   0.78027271 z =   0.36599013
+
+ moments of inertia (a.u.)
+ ------------------
+         308.348268971719          23.034714178089          -4.898715979894
+          23.034714178089          42.765627847672         -39.147547371814
+          -4.898715979894         -39.147547371814         286.324956635401
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.88   1.99  0.43  2.26  1.03  1.16
+    2 F    9     9.77   1.99  0.42  2.50  1.55  3.30
+    3 H    1     0.68   0.66  0.02
+    4 H    1     0.83   0.51  0.32
+    5 H    1     0.84   0.57  0.27
+    6 Cl  17    17.00   2.00  1.96  5.91  1.12  3.24  0.89  1.89
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.177796      0.000000     -0.060360
+     1   0 1 0     -2.384980      0.000000     27.154369
+     1   0 0 1     -1.162179      0.000000     10.763026
+
+     2   2 0 0    -18.928000      0.000000      7.462848
+     2   1 1 0      0.813649      0.000000    -11.015049
+     2   1 0 1     -0.756642      0.000000      2.368394
+     2   0 2 0    -32.022035      0.000000    153.627665
+     2   0 1 1     -2.830369      0.000000     26.550752
+     2   0 0 2    -20.482707      0.000000     22.732005
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.471803   1.069495  -0.677556    0.518502   0.076670   1.145482
+   2 F      -0.071996   3.752673   1.156671   -0.023174  -0.313594  -0.190636
+   3 H       0.026105   1.724048   0.302533   -0.359129  -0.606118  -0.631436
+   4 H       0.532039   0.948831  -2.282391    0.017001  -0.077496   0.094401
+   5 H      -2.087326   0.644852  -0.228797    0.238177  -0.083843   0.048363
+   6 Cl      0.291036  -0.962023   0.389822   -0.391377   1.004382  -0.466174
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   3 energy=       -594.661065
+ string: running bead                     4
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.48919760    1.11360903   -0.70996661     2.000
+     2   -0.44654329    2.76685312    0.61122379     1.720
+     3    0.03640822    1.42040343    0.17525384     1.300
+     4    0.54357195    0.94343850   -2.22833106     1.300
+     5   -1.86153718    0.70605103    0.05982192     1.300
+     6    0.01034074   -0.32923864    0.13450219     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     16,     0 )       0
+    2 (     19,     0 )       0
+    3 (      0,     0 )       0
+    4 (     11,     0 )       0
+    5 (      8,     0 )       0
+    6 (     21,     0 )       0
+ number of -cosmo- surface points =       75
+ molecular surface =     72.735 angstrom**2
+ molecular volume  =     45.855 angstrom**3
+ G(cav/disp)       =      1.224 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     128.9s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     128.9s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -591.1951363580  1.76D+00  3.99D-01    128.9
+                 2     -591.2964664838  2.94D-01  7.85D-02    129.0
+                 3     -591.3040129366  2.53D-02  1.01D-02    129.1
+                 4     -591.3044058768  1.32D-02  6.04D-03    129.4
+                 5     -591.3045578201  2.42D-03  6.91D-04    129.6
+                 6     -591.3045588074  4.18D-04  1.51D-04    129.8
+                 7     -591.3045588841  2.04D-04  6.09D-05    130.2
+                 8     -591.3045588960  5.91D-05  2.57D-05    130.6
+                 9     -591.3045588991  2.65D-05  8.64D-06    130.9
+                10     -591.3045588986  1.11D-05  5.22D-06    131.1
+                11     -591.3045588986  3.57D-06  1.48D-06    131.4
+                12     -591.3045588983  1.73D-06  5.25D-07    131.6
+                13     -591.3045589020  6.29D-07  3.01D-07    131.7
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -591.3045589020
+ (electrostatic) solvation energy =       591.3045589020 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -591.304558902002
+      One-electron energy =  -1188.978151911249
+      Two-electron energy =    407.517503997993
+ Nuclear repulsion energy =    181.982897085680
+             COSMO energy =      8.173191925573
+
+        Time for solution =      2.8s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.1662
+    2  -26.2754
+    3  -11.4560
+    4  -10.6751
+    5   -8.1506
+    6   -8.1007
+    7   -8.0981
+    8   -2.2932
+    9   -1.6065
+   10   -1.2251
+   11   -1.1293
+   12   -0.9539
+   13   -0.7502
+   14   -0.7383
+   15   -0.6365
+   16   -0.4306
+   17   -0.2581
+   18   -0.0278
+   19    0.2761
+   20    0.3947
+   21    0.4254
+   22    0.5083
+   23    0.5665
+   24    0.6676
+   25    0.8355
+   26    0.8846
+   27    0.9204
+   28    1.0205
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    9  Occ=2.000000D+00  E=-1.606482D+00
+              MO Center= -1.8D-01,  6.5D-01, -3.3D-02, r^2= 8.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.601599  2 F  s                 26      0.352953  6 Cl s          
+    30     -0.340151  6 Cl s                  6     -0.315418  1 C  s          
+     4      0.291645  1 C  py                10     -0.165456  2 F  s          
+     2     -0.160989  1 C  s                 11      0.153460  2 F  s          
+
+ Vector   10  Occ=2.000000D+00  E=-1.225056D+00
+              MO Center= -4.4D-01,  6.5D-01, -2.3D-02, r^2= 8.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.371805  1 C  px                15     -0.360276  2 F  s          
+    19      0.332501  3 H  s                 31      0.256979  6 Cl px         
+    23     -0.199756  5 H  s                 12      0.189221  2 F  px         
+
+ Vector   11  Occ=2.000000D+00  E=-1.129283D+00
+              MO Center= -4.8D-02,  7.8D-01, -2.5D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.415935  2 F  s                  5     -0.303210  1 C  pz         
+    13      0.234612  2 F  py                33     -0.233261  6 Cl pz         
+    19     -0.214813  3 H  s                  3      0.181653  1 C  px         
+    17      0.171060  2 F  py                 6      0.158010  1 C  s          
+    30      0.152236  6 Cl s          
+
+ Vector   12  Occ=2.000000D+00  E=-9.538615D-01
+              MO Center= -1.7D-01,  1.1D+00,  1.9D-01, r^2= 9.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.651532  1 C  s                 34     -0.398953  6 Cl s          
+    14     -0.383672  2 F  pz                18     -0.363544  2 F  pz         
+    20     -0.282127  3 H  s                 15     -0.188775  2 F  s          
+    30     -0.182435  6 Cl s                  4      0.180644  1 C  py         
+     2      0.172886  1 C  s          
+
+ Vector   13  Occ=2.000000D+00  E=-7.501609D-01
+              MO Center= -1.7D-01,  7.7D-01,  2.3D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.482755  6 Cl s                  6     -0.419383  1 C  s          
+    16      0.311674  2 F  px                18     -0.297582  2 F  pz         
+    12      0.289259  2 F  px                30      0.282850  6 Cl s          
+    14     -0.276234  2 F  pz                33      0.209825  6 Cl pz         
+    17      0.206752  2 F  py                13      0.191165  2 F  py         
+
+ Vector   14  Occ=2.000000D+00  E=-7.383448D-01
+              MO Center=  3.9D-02,  4.3D-01,  2.4D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.737944  6 Cl s                 16     -0.381806  2 F  px         
+    12     -0.367015  2 F  px                20     -0.320577  3 H  s          
+    31      0.291287  6 Cl px                30      0.270052  6 Cl s          
+     4      0.203933  1 C  py                26     -0.188390  6 Cl s          
+    33      0.164884  6 Cl pz                 6     -0.152724  1 C  s          
+
+ Vector   15  Occ=2.000000D+00  E=-6.364872D-01
+              MO Center= -2.0D-01,  7.6D-01, -2.7D-02, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.429160  2 F  py                32      0.371066  6 Cl py         
+    13      0.360680  2 F  py                 5      0.308411  1 C  pz         
+    34     -0.274428  6 Cl s                  4     -0.207445  1 C  py         
+    28     -0.205097  6 Cl py                 9      0.195276  1 C  pz         
+    16     -0.182652  2 F  px                 3      0.173658  1 C  px         
+
+ Vector   16  Occ=2.000000D+00  E=-4.306383D-01
+              MO Center= -4.5D-02,  1.3D-01, -2.0D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.508143  6 Cl pz                37      0.434845  6 Cl pz         
+    32      0.271242  6 Cl py                15     -0.252027  2 F  s          
+     6      0.250075  1 C  s                 22      0.238732  4 H  s          
+    29     -0.223157  6 Cl pz                 5     -0.208091  1 C  pz         
+    24      0.200749  5 H  s                 36      0.201127  6 Cl py         
+
+ Vector   17  Occ=2.000000D+00  E=-2.580955D-01
+              MO Center= -7.0D-02, -1.9D-02,  2.7D-02, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.793096  6 Cl px                31      0.491378  6 Cl px         
+     7     -0.458628  1 C  px                 3     -0.400192  1 C  px         
+    20      0.280570  3 H  s                  6     -0.268841  1 C  s          
+    24      0.264461  5 H  s                 36      0.234318  6 Cl py         
+    27     -0.202124  6 Cl px                37     -0.200616  6 Cl pz         
+
+ Vector   18  Occ=2.000000D+00  E=-2.780720D-02
+              MO Center= -9.8D-01,  3.2D-01,  7.6D-02, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      2.460105  5 H  s                  6     -1.430404  1 C  s          
+     7      0.934182  1 C  px                37     -0.492263  6 Cl pz         
+     8      0.451600  1 C  py                34     -0.353741  6 Cl s          
+    15     -0.330277  2 F  s                 36     -0.320471  6 Cl py         
+     4      0.217568  1 C  py                 3      0.196541  1 C  px         
+
+ Vector   19  Occ=0.000000D+00  E= 2.760987D-01
+              MO Center=  2.9D-01,  2.8D-01, -1.2D+00, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      2.214014  4 H  s                  9      1.480871  1 C  pz         
+    24     -1.279578  5 H  s                  7     -0.909452  1 C  px         
+    20     -0.552343  3 H  s                 34      0.474860  6 Cl s          
+     6     -0.458645  1 C  s                 37     -0.442058  6 Cl pz         
+     8      0.284939  1 C  py                 5      0.282771  1 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 3.947162D-01
+              MO Center=  6.0D-02, -2.6D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -5.060511  6 Cl s                  6      4.648846  1 C  s          
+    36     -2.892123  6 Cl py                20      1.096744  3 H  s          
+    37      0.981739  6 Cl pz                35      0.844649  6 Cl px         
+     8     -0.691788  1 C  py                 9      0.636374  1 C  pz         
+    15     -0.553914  2 F  s                 18      0.377296  2 F  pz         
+
+ Vector   21  Occ=0.000000D+00  E= 4.254392D-01
+              MO Center= -2.9D-01,  4.5D-01, -3.8D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      6.281677  1 C  s                 20     -5.342554  3 H  s          
+    34     -2.530373  6 Cl s                  9      1.925531  1 C  pz         
+     7      1.582755  1 C  px                37      1.279443  6 Cl pz         
+    24      0.999402  5 H  s                 35      0.852033  6 Cl px         
+     8     -0.755845  1 C  py                15      0.683651  2 F  s          
+
+ Vector   22  Occ=0.000000D+00  E= 5.083291D-01
+              MO Center= -2.6D-01,  1.9D-01, -1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      4.923694  3 H  s                 34     -4.011887  6 Cl s          
+     6     -2.338004  1 C  s                  8     -2.096875  1 C  py         
+    36     -1.771554  6 Cl py                 9     -1.583693  1 C  pz         
+    24      1.519309  5 H  s                 37      1.296807  6 Cl pz         
+    35      0.712583  6 Cl px                15      0.602183  2 F  s          
+
+ Vector   23  Occ=0.000000D+00  E= 5.664962D-01
+              MO Center=  3.0D-01,  6.9D-01,  1.2D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      5.405845  3 H  s                 34     -3.645819  6 Cl s          
+    36     -1.764206  6 Cl py                 8     -0.935017  1 C  py         
+    15     -0.798110  2 F  s                  7      0.487366  1 C  px         
+     6     -0.484088  1 C  s                 37      0.464951  6 Cl pz         
+    31     -0.419781  6 Cl px                35      0.358283  6 Cl px         
+
+ Vector   24  Occ=0.000000D+00  E= 6.676236D-01
+              MO Center= -3.6D-01,  7.4D-01, -6.9D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      3.592607  6 Cl s                  6     -2.780906  1 C  s          
+     8      2.426201  1 C  py                20     -2.259113  3 H  s          
+    36      1.385526  6 Cl py                30      0.884370  6 Cl s          
+     9     -0.619005  1 C  pz                33     -0.574305  6 Cl pz         
+    22      0.525223  4 H  s                 24      0.514393  5 H  s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.355399D-01
+              MO Center=  3.8D-01, -1.1D-01, -4.8D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      3.606544  6 Cl s                 20     -2.395331  3 H  s          
+    36      1.473304  6 Cl py                 6     -1.448713  1 C  s          
+    22     -1.265301  4 H  s                 35      1.235490  6 Cl px         
+    31     -1.145990  6 Cl px                 9     -1.064376  1 C  pz         
+    24      1.067968  5 H  s                  8      0.902765  1 C  py         
+
+ Vector   26  Occ=0.000000D+00  E= 8.845871D-01
+              MO Center= -2.2D-01, -2.2D-01, -7.3D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      7.671533  6 Cl s                 20     -5.120572  3 H  s          
+     8      2.566947  1 C  py                36      1.699527  6 Cl py         
+    30     -1.214007  6 Cl s                 37     -1.095529  6 Cl pz         
+    35     -1.088917  6 Cl px                 6     -0.991699  1 C  s          
+    24     -0.991348  5 H  s                 32      0.979360  6 Cl py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.203991D-01
+              MO Center= -1.4D-01,  2.4D-01,  3.6D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      4.147454  6 Cl s                 20     -3.097045  3 H  s          
+    36      1.951741  6 Cl py                24     -1.355311  5 H  s          
+    30     -1.083172  6 Cl s                 33     -0.822868  6 Cl pz         
+    37      0.637174  6 Cl pz                 4      0.537936  1 C  py         
+    35     -0.525642  6 Cl px                 5      0.430394  1 C  pz         
+
+ Vector   28  Occ=0.000000D+00  E= 1.020504D+00
+              MO Center= -2.8D-01,  6.6D-01, -3.7D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      3.527842  1 C  pz                24     -2.877258  5 H  s          
+     7     -2.857279  1 C  px                22      2.376498  4 H  s          
+     6      1.677823  1 C  s                 15     -0.881720  2 F  s          
+    20     -0.737080  3 H  s                  3      0.681602  1 C  px         
+     5     -0.578144  1 C  pz                30     -0.547726  6 Cl s          
+
+
+ center of mass
+ --------------
+ x =  -0.22153646 y =   0.83358899 z =   0.08388387
+
+ moments of inertia (a.u.)
+ ------------------
+         137.939378248675          18.144374339426           1.013439133348
+          18.144374339426          25.401776101848         -14.443966773608
+           1.013439133348         -14.443966773608         126.676421510926
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     5.37   2.00  0.56  2.94 -0.02 -0.10
+    2 F    9     9.08   1.99  0.46  2.60  1.56  2.48
+    3 H    1     0.97   0.87  0.10
+    4 H    1     0.64   0.47  0.17
+    5 H    1     2.97   0.60  2.36
+    6 Cl  17    16.97   2.00  1.96  5.92  1.12  3.18  1.15  1.63
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0      2.781371      0.000000     -8.059840
+     1   0 1 0      0.063362      0.000000     29.056168
+     1   0 0 1     -0.976781      0.000000      1.534496
+
+     2   2 0 0    -29.454228      0.000000      6.994428
+     2   1 1 0      1.795576      0.000000    -15.196003
+     2   1 0 1      1.222775      0.000000     -1.665151
+     2   0 2 0    -20.847134      0.000000     81.588934
+     2   0 1 1     -0.030696      0.000000      7.912806
+     2   0 0 2    -19.073218      0.000000     11.693962
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.489198   1.113609  -0.709967    1.846011  -2.787588   4.082564
+   2 F      -0.446543   2.766853   0.611224    0.185146  -1.393573  -0.533364
+   3 H       0.036408   1.420403   0.175254   -1.203905  -0.734661  -1.368833
+   4 H       0.543572   0.943438  -2.228331    0.015493  -0.149442   0.147349
+   5 H      -1.861537   0.706051   0.059822    0.822359  -0.010050  -0.043724
+   6 Cl      0.010341  -0.329239   0.134502   -1.665104   5.075314  -2.283992
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   4 energy=       -591.304559
+ string: running bead                     5
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.55036548    1.13291702   -0.74452176     2.000
+     2   -0.79371389    1.63238638    0.23917341     1.720
+     3    0.05746069    1.38346065    0.13703245     1.300
+     4    0.60937280    0.95075231   -2.10312896     1.300
+     5   -1.59810777    0.82239514    0.37657696     1.300
+     6   -0.29980481    0.33828892   -0.05685136     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     21,     0 )       0
+    2 (     13,     0 )       0
+    3 (      0,     0 )       0
+    4 (     12,     0 )       0
+    5 (      5,     0 )       0
+    6 (     23,     0 )       0
+ number of -cosmo- surface points =       74
+ molecular surface =     60.617 angstrom**2
+ molecular volume  =     39.131 angstrom**3
+ G(cav/disp)       =      1.163 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
  ...... end of -cosmo- initialization ......
 
 
@@ -58677,283 +56095,301 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 105
-rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 105
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.808D+04 #integrals = 1.677D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.7543295799  1.30D-03  3.53D-04    129.5
-                 2     -595.7543293650  1.24D-05  5.14D-06    129.6
-                 3     -595.7543293933  3.62D-06  1.28D-06    129.6
-                 4     -595.7543294031  5.35D-07  2.45D-07    129.7
+                 1     -572.3084842401  4.27D+00  1.64D+00    131.9
+                 2     -572.6174317746  9.83D-01  3.13D-01    132.0
+                 3     -572.6491276665  4.11D-01  1.58D-01    132.1
+                 4     -572.6535866644  1.93D-01  7.88D-02    132.2
+                 5     -572.6544865452  2.01D-02  1.75D-02    132.3
+                 6     -572.6548625696  1.50D-02  9.34D-03    132.5
+                 7     -572.6550234514  1.66D-03  8.71D-04    132.7
+                 8     -572.6550244156  5.89D-04  3.44D-04    133.0
+                 9     -572.6550245410  2.73D-04  1.60D-04    133.3
+                10     -572.6550245681  1.30D-04  7.70D-05    133.6
+                11     -572.6550245763  6.37D-05  3.77D-05    133.8
+                12     -572.6550245745  7.42D-06  4.03D-06    134.1
+                13     -572.6550245801  1.15D-06  5.32D-07    134.3
+                14     -572.6550245764  3.96D-07  1.28D-07    134.4
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7543294031
- (electrostatic) solvation energy =       595.7543294031 (******** kcal/mol)
+                 sol phase energy =      -572.6550245764
+ (electrostatic) solvation energy =       572.6550245764 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.754329403062
-      One-electron energy =  -1001.665734377776
-      Two-electron energy =    318.311787899632
- Nuclear repulsion energy =     81.075148799765
-             COSMO energy =      6.524468275317
+         Total SCF energy =   -572.655024576385
+      One-electron energy =  -1396.335491402244
+      Two-electron energy =    495.900501290522
+ Nuclear repulsion energy =    319.455133099677
+             COSMO energy =      8.324832435660
 
-        Time for solution =      0.3s
+        Time for solution =      2.5s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9727
-    2  -26.0989
-    3  -11.2221
-    4  -10.3617
-    5   -7.8245
-    6   -7.8245
-    7   -7.8245
-    8   -1.5159
-    9   -0.9485
-   10   -0.9267
-   11   -0.6552
-   12   -0.6420
-   13   -0.6023
-   14   -0.5083
-   15   -0.5080
-   16   -0.3629
-   17   -0.3627
-   18   -0.3595
-   19    0.3004
-   20    0.3285
-   21    0.3639
-   22    0.3811
-   23    0.7404
-   24    0.8681
-   25    0.8701
-   26    0.8764
-   27    0.9492
-   28    0.9589
+    1 -105.3169
+    2  -27.4013
+    3  -13.8932
+    4  -11.8937
+    5   -9.4051
+    6   -9.3335
+    7   -9.2848
+    8   -3.9383
+    9   -3.0043
+   10   -2.3125
+   11   -1.8327
+   12   -1.5453
+   13   -0.9723
+   14   -0.8298
+   15   -0.5665
+   16   -0.4218
+   17   -0.2423
+   18   -0.0729
+   19    0.2702
+   20    0.3401
+   21    0.4181
+   22    0.4842
+   23    0.5894
+   24    0.6176
+   25    0.6513
+   26    0.9004
+   27    1.0206
+   28    1.0951
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    9  Occ=2.000000D+00  E=-9.485193D-01
-              MO Center=  1.4D-01, -8.5D-01,  5.3D-02, r^2= 3.0D+00
+ Vector    9  Occ=2.000000D+00  E=-3.004322D+00
+              MO Center= -4.4D-01,  6.9D-01,  2.4D-02, r^2= 3.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.455805  6 Cl s                 30      0.452982  6 Cl s          
-    26     -0.378741  6 Cl s                  6      0.321478  1 C  s          
+    19      0.634938  3 H  s                 12      0.435250  2 F  px         
+     6      0.403237  1 C  s                 34     -0.349779  6 Cl s          
+     3      0.340387  1 C  px                23     -0.306260  5 H  s          
+    15     -0.272875  2 F  s                 13      0.246694  2 F  py         
+    24     -0.205179  5 H  s                 30     -0.204193  6 Cl s          
 
- Vector   10  Occ=2.000000D+00  E=-9.267136D-01
-              MO Center= -4.7D-04,  2.1D-01,  2.7D-02, r^2= 3.3D+00
+ Vector   10  Occ=2.000000D+00  E=-2.312529D+00
+              MO Center= -3.9D-01,  7.8D-01,  8.0D-02, r^2= 3.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.481121  1 C  s                 34     -0.334727  6 Cl s          
-    30     -0.319209  6 Cl s                 26      0.270056  6 Cl s          
-    15     -0.221335  2 F  s                  2      0.175661  1 C  s          
-     1     -0.166004  1 C  s          
+    34      1.065662  6 Cl s                  6     -0.884922  1 C  s          
+    14      0.597547  2 F  pz                 4     -0.385150  1 C  py         
+    15      0.354892  2 F  s                  5     -0.283242  1 C  pz         
+    20     -0.230385  3 H  s                 26     -0.218553  6 Cl s          
+    13     -0.211285  2 F  py                33      0.205113  6 Cl pz         
 
- Vector   11  Occ=2.000000D+00  E=-6.552220D-01
-              MO Center= -1.9D-01,  1.8D+00,  7.2D-02, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-1.832709D+00
+              MO Center= -4.4D-01,  9.8D-01,  4.9D-02, r^2= 4.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.311324  2 F  pz                14      0.288584  2 F  pz         
-     5      0.242630  1 C  pz                 9      0.215109  1 C  pz         
-    16      0.204260  2 F  px                12      0.188588  2 F  px         
-    19      0.153282  3 H  s          
+    34     -1.122633  6 Cl s                  6      1.091307  1 C  s          
+    15     -0.881587  2 F  s                 13     -0.549209  2 F  py         
+     5      0.313918  1 C  pz                36     -0.269296  6 Cl py         
+    12      0.205783  2 F  px                14     -0.183162  2 F  pz         
 
- Vector   12  Occ=2.000000D+00  E=-6.419859D-01
-              MO Center= -2.4D-01,  1.9D+00, -5.9D-03, r^2= 1.4D+00
+ Vector   12  Occ=2.000000D+00  E=-1.545277D+00
+              MO Center= -1.4D-01,  3.9D-01, -3.7D-01, r^2= 6.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.353028  2 F  px                12      0.326377  2 F  px         
-     7      0.230879  1 C  px                 3      0.226150  1 C  px         
-    18     -0.209817  2 F  pz                14     -0.193947  2 F  pz         
+    15      0.603262  2 F  s                 34     -0.491383  6 Cl s          
+    30     -0.470829  6 Cl s                 26      0.378363  6 Cl s          
+     2     -0.263587  1 C  s                 20      0.243177  3 H  s          
+     1      0.219965  1 C  s                 33      0.216212  6 Cl pz         
+     4      0.202847  1 C  py                24      0.186035  5 H  s          
 
- Vector   13  Occ=2.000000D+00  E=-6.023432D-01
-              MO Center= -2.1D-01,  2.2D+00,  1.2D-01, r^2= 1.3D+00
+ Vector   13  Occ=2.000000D+00  E=-9.723224D-01
+              MO Center= -3.4D-01,  4.6D-01, -2.7D-01, r^2= 6.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.463319  2 F  py                13      0.389567  2 F  py         
-     4     -0.256254  1 C  py                18      0.186636  2 F  pz         
-    14      0.162496  2 F  pz                 8     -0.155738  1 C  py         
+     3      0.706583  1 C  px                34     -0.456923  6 Cl s          
+    12     -0.388243  2 F  px                16     -0.375054  2 F  px         
+    31      0.372210  6 Cl px                 4      0.298408  1 C  py         
+    32      0.263775  6 Cl py                19     -0.254742  3 H  s          
+    13     -0.202321  2 F  py                27     -0.186941  6 Cl px         
 
- Vector   14  Occ=2.000000D+00  E=-5.082866D-01
-              MO Center= -2.9D-01,  1.7D+00,  1.3D-01, r^2= 1.6D+00
+ Vector   14  Occ=2.000000D+00  E=-8.298420D-01
+              MO Center= -9.0D-02,  6.8D-03,  1.5D-01, r^2= 8.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.432941  2 F  px                12      0.365449  2 F  px         
-     3     -0.282831  1 C  px                24      0.217562  5 H  s          
-    23      0.199582  5 H  s                 19     -0.170793  3 H  s          
-    20     -0.152194  3 H  s          
+    30      0.606650  6 Cl s                 33      0.418226  6 Cl pz         
+    15     -0.394545  2 F  s                 34      0.253335  6 Cl s          
+     4      0.241393  1 C  py                32     -0.218698  6 Cl py         
+     5      0.184149  1 C  pz                29     -0.180064  6 Cl pz         
+    26     -0.175893  6 Cl s                 14     -0.172881  2 F  pz         
 
- Vector   15  Occ=2.000000D+00  E=-5.080413D-01
-              MO Center= -8.3D-02,  1.7D+00, -3.9D-02, r^2= 1.6D+00
+ Vector   15  Occ=2.000000D+00  E=-5.664855D-01
+              MO Center= -2.7D-01,  2.4D-01,  6.8D-02, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.418864  2 F  pz                14      0.354027  2 F  pz         
-     5     -0.280049  1 C  pz                22      0.228976  4 H  s          
-    21      0.209260  4 H  s          
+    31      0.811986  6 Cl px                 3     -0.701389  1 C  px         
+     6     -0.499597  1 C  s                 24     -0.491229  5 H  s          
+    15      0.462469  2 F  s                 20      0.428550  3 H  s          
+    34      0.428692  6 Cl s                  7     -0.413035  1 C  px         
+    23     -0.394124  5 H  s                 35      0.355852  6 Cl px         
 
- Vector   16  Occ=2.000000D+00  E=-3.629314D-01
-              MO Center=  2.8D-01, -1.8D+00,  8.3D-02, r^2= 1.3D+00
+ Vector   16  Occ=2.000000D+00  E=-4.217959D-01
+              MO Center= -2.3D-01,  5.2D-01, -4.0D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.580696  6 Cl pz                33      0.549830  6 Cl pz         
-    29     -0.263169  6 Cl pz         
+    34      1.160663  6 Cl s                 33      0.621426  6 Cl pz         
+     5     -0.457537  1 C  pz                24     -0.451642  5 H  s          
+    37      0.418551  6 Cl pz                36      0.412884  6 Cl py         
+    20     -0.409260  3 H  s                  9     -0.374485  1 C  pz         
+     8      0.277184  1 C  py                 6     -0.265625  1 C  s          
 
- Vector   17  Occ=2.000000D+00  E=-3.627450D-01
-              MO Center=  2.8D-01, -1.8D+00,  8.3D-02, r^2= 1.3D+00
+ Vector   17  Occ=2.000000D+00  E=-2.422539D-01
+              MO Center=  1.2D-02,  2.4D-01, -5.1D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.579479  6 Cl px                31      0.549046  6 Cl px         
-    27     -0.262753  6 Cl px         
+    34     -1.563935  6 Cl s                  6      1.446667  1 C  s          
+    15     -1.266965  2 F  s                 22     -0.730461  4 H  s          
+     8     -0.595984  1 C  py                20      0.575534  3 H  s          
+    24      0.531694  5 H  s                 32      0.503793  6 Cl py         
+    19      0.422123  3 H  s                 36      0.378864  6 Cl py         
 
- Vector   18  Occ=2.000000D+00  E=-3.595197D-01
-              MO Center=  2.7D-01, -1.8D+00,  8.5D-02, r^2= 1.4D+00
+ Vector   18  Occ=2.000000D+00  E=-7.290005D-02
+              MO Center=  1.6D-01,  7.4D-01, -3.1D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.575322  6 Cl py                32      0.552017  6 Cl py         
-    28     -0.263421  6 Cl py         
+    20      3.746830  3 H  s                  6     -2.653112  1 C  s          
+    34     -2.406019  6 Cl s                 24      1.567043  5 H  s          
+    22      1.181991  4 H  s                 15     -0.757110  2 F  s          
+     7     -0.595739  1 C  px                37     -0.553546  6 Cl pz         
+    36     -0.527188  6 Cl py                35      0.281745  6 Cl px         
 
- Vector   19  Occ=0.000000D+00  E= 3.004359D-01
-              MO Center= -6.4D-02,  1.1D+00,  1.0D-01, r^2= 2.6D+00
+ Vector   19  Occ=0.000000D+00  E= 2.701619D-01
+              MO Center= -7.8D-01,  6.4D-01, -1.6D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.568069  1 C  s                 20     -1.162838  3 H  s          
-     8     -0.943952  1 C  py                24     -0.778568  5 H  s          
-    22     -0.772329  4 H  s                 15      0.356686  2 F  s          
-     4     -0.263178  1 C  py                17     -0.250230  2 F  py         
-     7      0.235323  1 C  px                 9      0.171937  1 C  pz         
+    24      2.521434  5 H  s                  6     -2.258196  1 C  s          
+    34      1.609532  6 Cl s                 20     -1.156501  3 H  s          
+    35      1.035103  6 Cl px                 9     -0.955152  1 C  pz         
+    37     -0.757501  6 Cl pz                 8      0.753070  1 C  py         
+    22     -0.588611  4 H  s                  7     -0.577750  1 C  px         
 
- Vector   20  Occ=0.000000D+00  E= 3.284631D-01
-              MO Center= -3.0D-01,  9.8D-01, -4.1D-01, r^2= 2.6D+00
+ Vector   20  Occ=0.000000D+00  E= 3.401265D-01
+              MO Center=  6.2D-02,  7.5D-01, -4.0D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.549753  1 C  s                 22     -1.075316  4 H  s          
-    24     -1.004533  5 H  s                  9     -0.586556  1 C  pz         
-    15     -0.382803  2 F  s                 17      0.366375  2 F  py         
-     7     -0.339014  1 C  px                 8      0.221086  1 C  py         
-    13      0.199168  2 F  py                30      0.198459  6 Cl s          
+    20      5.395116  3 H  s                  6     -3.691832  1 C  s          
+    22     -1.423079  4 H  s                 36     -1.405303  6 Cl py         
+     9     -1.362633  1 C  pz                37     -1.240874  6 Cl pz         
+     8      1.209872  1 C  py                35     -0.588179  6 Cl px         
+    17     -0.362878  2 F  py                13     -0.229310  2 F  py         
 
- Vector   21  Occ=0.000000D+00  E= 3.639494D-01
-              MO Center= -3.8D-01,  7.9D-01, -4.3D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 4.181157D-01
+              MO Center= -3.0D-01,  1.5D-01,  4.3D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.507117  5 H  s                 22      1.441688  4 H  s          
-     7     -1.193953  1 C  px                 9      0.660358  1 C  pz         
-     3     -0.280394  1 C  px                 8     -0.167516  1 C  py         
-     5      0.156102  1 C  pz         
+    34     15.860726  6 Cl s                 20     -8.331403  3 H  s          
+     6     -5.572409  1 C  s                 36      4.540024  6 Cl py         
+    24     -3.978097  5 H  s                 37     -2.469504  6 Cl pz         
+     8      2.104622  1 C  py                 9      2.047262  1 C  pz         
+    35     -1.006751  6 Cl px                15     -0.927737  2 F  s          
 
- Vector   22  Occ=0.000000D+00  E= 3.811216D-01
-              MO Center=  2.6D-01,  1.0D+00,  6.1D-01, r^2= 2.3D+00
+ Vector   22  Occ=0.000000D+00  E= 4.842440D-01
+              MO Center= -2.7D-01, -2.0D-01, -2.7D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.827128  3 H  s                  9     -1.131530  1 C  pz         
-     6     -0.740217  1 C  s                 22     -0.579963  4 H  s          
-     7     -0.571495  1 C  px                24     -0.538015  5 H  s          
-     8     -0.500243  1 C  py                15      0.376841  2 F  s          
-    17     -0.311440  2 F  py                 5     -0.233048  1 C  pz         
+    34     20.242864  6 Cl s                  6    -14.175403  1 C  s          
+    36      5.760393  6 Cl py                24     -4.245868  5 H  s          
+    20     -3.427638  3 H  s                 35     -3.208977  6 Cl px         
+     9     -2.271043  1 C  pz                37     -1.731139  6 Cl pz         
+     8      1.028965  1 C  py                22     -0.962136  4 H  s          
 
- Vector   23  Occ=0.000000D+00  E= 7.403680D-01
-              MO Center=  2.6D-01, -1.7D+00,  7.2D-02, r^2= 2.8D+00
+ Vector   23  Occ=0.000000D+00  E= 5.893724D-01
+              MO Center= -3.5D-01,  3.4D-01, -2.4D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.742944  6 Cl s                 34     -1.603496  6 Cl s          
-    26     -0.417069  6 Cl s                  6     -0.386305  1 C  s          
-     4     -0.272425  1 C  py                 8      0.183748  1 C  py         
-    20      0.176071  3 H  s                 32     -0.162009  6 Cl py         
-    36      0.152790  6 Cl py         
+    34     16.793980  6 Cl s                 20     -9.161584  3 H  s          
+     6     -8.211343  1 C  s                 36      4.975897  6 Cl py         
+     8      2.505624  1 C  py                22     -2.062584  4 H  s          
+     7      1.916041  1 C  px                 9     -1.621898  1 C  pz         
+    37     -1.298241  6 Cl pz                30      0.650219  6 Cl s          
 
- Vector   24  Occ=0.000000D+00  E= 8.681207D-01
-              MO Center=  2.0D-01, -1.5D+00,  8.6D-02, r^2= 3.0D+00
+ Vector   24  Occ=0.000000D+00  E= 6.176137D-01
+              MO Center=  6.1D-02,  4.2D-01, -3.7D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.122839  6 Cl pz                37     -1.037601  6 Cl pz         
-     9     -0.557421  1 C  pz                29     -0.326360  6 Cl pz         
-    31     -0.276815  6 Cl px                21     -0.263221  4 H  s          
-    35      0.256410  6 Cl px                 5      0.180395  1 C  pz         
-    22     -0.171578  4 H  s                 19      0.165686  3 H  s          
+    34      5.243992  6 Cl s                  6     -4.673729  1 C  s          
+    22     -2.282967  4 H  s                 36      2.177995  6 Cl py         
+    24      1.976988  5 H  s                 37     -1.708688  6 Cl pz         
+     9     -1.531456  1 C  pz                20     -1.381213  3 H  s          
+    15      1.202487  2 F  s                 35      1.052355  6 Cl px         
 
- Vector   25  Occ=0.000000D+00  E= 8.700952D-01
-              MO Center=  2.5D-01, -1.5D+00,  5.2D-02, r^2= 2.9D+00
+ Vector   25  Occ=0.000000D+00  E= 6.513458D-01
+              MO Center= -1.8D-01,  2.7D-01,  9.5D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.126400  6 Cl px                35     -1.042712  6 Cl px         
-     7     -0.520595  1 C  px                27     -0.327237  6 Cl px         
-    33      0.282519  6 Cl pz                37     -0.261692  6 Cl pz         
-    23     -0.247884  5 H  s                  9     -0.183463  1 C  pz         
-    24     -0.176089  5 H  s                 19      0.172908  3 H  s          
+    34      8.118067  6 Cl s                  6     -4.518934  1 C  s          
+    36      2.414266  6 Cl py                20     -2.336542  3 H  s          
+    24     -2.296650  5 H  s                  7     -2.094776  1 C  px         
+    35      1.007499  6 Cl px                 9     -0.783908  1 C  pz         
+     3      0.686993  1 C  px                31     -0.687435  6 Cl px         
 
- Vector   26  Occ=0.000000D+00  E= 8.763812D-01
-              MO Center=  1.7D-01, -1.1D+00,  4.7D-02, r^2= 3.6D+00
+ Vector   26  Occ=0.000000D+00  E= 9.003593D-01
+              MO Center= -1.6D-01,  1.9D-01, -1.4D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.032684  6 Cl py                36     -0.921003  6 Cl py         
-     4     -0.500972  1 C  py                 8      0.408176  1 C  py         
-     6     -0.328272  1 C  s                 28     -0.302305  6 Cl py         
-    20      0.165112  3 H  s                 31     -0.156253  6 Cl px         
+    34     33.215422  6 Cl s                 20    -14.750515  3 H  s          
+     6    -14.030946  1 C  s                 36      7.751034  6 Cl py         
+    24     -5.609084  5 H  s                  8      3.703698  1 C  py         
+    37     -2.657987  6 Cl pz                35     -2.489139  6 Cl px         
+    22     -1.309921  4 H  s                 30     -1.224855  6 Cl s          
 
- Vector   27  Occ=0.000000D+00  E= 9.491910D-01
-              MO Center= -1.7D-01,  8.3D-01, -1.6D-01, r^2= 3.0D+00
+ Vector   27  Occ=0.000000D+00  E= 1.020587D+00
+              MO Center= -4.3D-01,  6.7D-01, -2.9D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.189822  1 C  pz                 7      0.753991  1 C  px         
-     5     -0.620235  1 C  pz                19     -0.504840  3 H  s          
-     3     -0.406482  1 C  px                33      0.379161  6 Cl pz         
-    37     -0.377795  6 Cl pz                23      0.286467  5 H  s          
-    21      0.242612  4 H  s                 31      0.225090  6 Cl px         
+    34      4.752813  6 Cl s                  9      4.257677  1 C  pz         
+    24     -4.255738  5 H  s                 20     -3.702978  3 H  s          
+    22      2.124731  4 H  s                  6      1.795396  1 C  s          
+     7     -1.512881  1 C  px                30     -1.342688  6 Cl s          
+    36      1.282416  6 Cl py                17     -0.915294  2 F  py         
 
- Vector   28  Occ=0.000000D+00  E= 9.589461D-01
-              MO Center= -7.2D-02,  9.1D-01,  7.8D-02, r^2= 2.9D+00
+ Vector   28  Occ=0.000000D+00  E= 1.095091D+00
+              MO Center= -1.2D-01,  7.3D-01, -5.0D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.116337  1 C  px                 9     -0.727138  1 C  pz         
-     3     -0.617408  1 C  px                21     -0.477833  4 H  s          
-    23      0.451251  5 H  s                  5      0.400123  1 C  pz         
-    35     -0.346866  6 Cl px                31      0.344235  6 Cl px         
-    37      0.233342  6 Cl pz                33     -0.232119  6 Cl pz         
+     6      5.943331  1 C  s                 34     -5.597269  6 Cl s          
+    15     -2.105509  2 F  s                 36     -1.431245  6 Cl py         
+    17      1.389093  2 F  py                32      1.160041  6 Cl py         
+     9      1.125802  1 C  pz                30      1.128971  6 Cl s          
+     8     -0.927417  1 C  py                20      0.919173  3 H  s          
 
 
  center of mass
  --------------
- x =   0.07373837 y =   0.05403202 z =   0.14114217
+ x =  -0.47986263 y =   0.86415408 z =  -0.11567255
 
  moments of inertia (a.u.)
  ------------------
-         967.793047685918         118.683690557549           0.132631064999
-         118.683690557549          27.194799446145          -4.705242784566
-           0.132631064999          -4.705242784566         981.624112737864
+          33.578539608438           7.695819949185           3.813103135751
+           7.695819949185          17.359767577185          -2.007333544928
+           3.813103135751          -2.007333544928          27.842190123366
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.22   1.99  0.38  1.53  1.03  1.28
-    2 F    9     9.46   1.98  0.44  2.45  1.55  3.03
-    3 H    1     0.77   0.51  0.26
-    4 H    1     0.79   0.48  0.30
-    5 H    1     0.78   0.48  0.30
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.14
+    1 C    6     3.73   2.05  0.72  3.92 -2.52 -0.44
+    2 F    9     7.11   2.00  0.74  3.87  0.57 -0.06
+    3 H    1     3.55   1.24  2.31
+    4 H    1     2.34   0.38  1.95
+    5 H    1     2.05   0.99  1.07
+    6 Cl  17    17.22   2.00  1.95  5.96  1.18  3.37  1.45  1.32
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -58962,19 +56398,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.425080      0.000000      2.220125
-     1   0 1 0      2.231394      0.000000      3.444050
-     1   0 0 1     -0.294281      0.000000      4.517598
+     1   1 0 0     -1.570834      0.000000    -16.473574
+     1   0 1 0     -0.238267      0.000000     30.396499
+     1   0 0 1      2.172452      0.000000     -4.870563
 
-     2   2 0 0    -20.461738      0.000000     12.933514
-     2   1 1 0      2.738875      0.000000    -57.143254
-     2   1 0 1      0.006950      0.000000      0.338962
-     2   0 2 0    -41.128504      0.000000    466.293824
-     2   0 1 1      0.021124      0.000000      2.087556
-     2   0 0 2    -20.109342      0.000000      6.741975
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -22.603047      0.000000     11.943844
+     2   1 1 0     -2.425693      0.000000    -17.781510
+     2   1 0 1      2.908403      0.000000     -0.835736
+     2   0 2 0    -20.177227      0.000000     37.122870
+     2   0 1 1      1.665690      0.000000     -3.374305
+     2   0 0 2    -27.061125      0.000000      8.479396
 
                               NWChem Gradients Module
                               -----------------------
@@ -58991,2747 +56424,75 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.289844   2.215717  -0.071360    0.001298  -0.026510  -0.003740
-   2 F      -0.488678   4.966860   0.281624    0.010615   0.020812   0.023084
-   3 H       0.738254   1.823475   1.572825   -0.011585   0.024259  -0.013546
-   4 H       0.740603   1.680203  -1.758901    0.001688  -0.012503  -0.003859
-   5 H      -2.106610   1.271850  -0.084346   -0.001350  -0.012358  -0.002213
-   6 Cl      0.528532  -3.489854   0.157739   -0.000665   0.006300   0.000274
+   1 C      -0.550365   1.132917  -0.744522    2.886563  -9.731318  23.041139
+   2 F      -0.793714   1.632386   0.239173    8.123899 -16.789475 -11.394995
+   3 H       0.057461   1.383461   0.137032   -5.537684  -3.337227  -1.542170
+   4 H       0.609373   0.950752  -2.103129   -0.186953  -0.140725   0.422924
+   5 H      -1.598108   0.822395   0.376577    3.132493   0.760008  -1.058377
+   6 Cl     -0.299805   0.338289  -0.056851   -8.418318  29.238737  -9.468521
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
- neb: finished bead                     2
- neb: final energy  -595.75432940306234     
- neb: running bead                     3
+ string: finished bead   5 energy=       -572.655025
+ string: running bead                     6
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.32423165    2.07186540   -0.17616303     2.000
-     2   -0.31733396    5.03229282    0.59326570     1.720
-     3    0.65902466    1.88321757    1.46203137     1.300
-     4    0.69303573    1.57463927   -1.88177819     1.300
-     5   -2.17588021    1.17327711   -0.20244001     1.300
-     6    0.58764194   -3.26704074    0.30266512     2.050
+     1   -0.57068782    0.97719416   -0.83825106     2.000
+     2   -0.05774571    1.04505421    0.84577542     1.720
+     3   -0.14784196    1.52838440   -0.02242396     1.300
+     4    0.60939468    0.95092200   -2.10172757     1.300
+     5   -1.55727876    0.97782728    0.40556044     1.300
+     6   -0.54565835    0.12042563   -0.24265060     2.050
  number of segments per atom =         32
- number of   points per atom =        640
+ number of   points per atom =         32
  atom (   nspa,  nppa )
  ----------------------
-    1 (     18,   176 )     176
-    2 (     24,   381 )     381
-    3 (      8,   118 )     118
-    4 (     11,   145 )     145
-    5 (     14,   138 )     138
-    6 (     28,   501 )     501
- number of -cosmo- surface points =      103
- molecular surface =     90.601 angstrom**2
- molecular volume  =     55.920 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     132.8s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     132.8s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 103
-rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 103
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.908D+04 #integrals = 1.703D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7191992868  1.61D-03  4.18D-04    130.3
-                 2     -595.7191992720  2.26D-05  1.13D-05    130.4
-                 3     -595.7191993080  2.43D-06  9.04D-07    130.4
-                 4     -595.7191993096  4.27D-07  1.64D-07    130.5
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7191993096
- (electrostatic) solvation energy =       595.7191993096 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.719199309569
-      One-electron energy =  -1001.846193603395
-      Two-electron energy =    318.557675359275
- Nuclear repulsion energy =     81.013307953659
-             COSMO energy =      6.556010980892
-
-        Time for solution =      0.3s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9741
-    2  -26.0679
-    3  -11.2292
-    4  -10.3631
-    5   -7.8259
-    6   -7.8258
-    7   -7.8258
-    8   -1.4636
-    9   -0.9557
-   10   -0.9261
-   11   -0.6455
-   12   -0.6121
-   13   -0.5501
-   14   -0.5126
-   15   -0.5004
-   16   -0.3643
-   17   -0.3640
-   18   -0.3590
-   19    0.2478
-   20    0.3089
-   21    0.3580
-   22    0.3795
-   23    0.7397
-   24    0.8643
-   25    0.8661
-   26    0.8951
-   27    0.9448
-   28    0.9568
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.463594D+00
-              MO Center= -1.7D-01,  2.6D+00,  2.9D-01, r^2= 4.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.788158  2 F  s                 10     -0.248100  2 F  s          
-    11      0.236973  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.556570D-01
-              MO Center=  1.2D-01, -5.6D-01,  7.4D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.423003  6 Cl s                 34      0.420544  6 Cl s          
-     6      0.366510  1 C  s                 26     -0.352625  6 Cl s          
-
- Vector   10  Occ=2.000000D+00  E=-9.261452D-01
-              MO Center=  5.0D-02, -7.3D-02,  4.7D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.461459  1 C  s                 34     -0.378842  6 Cl s          
-    30     -0.357662  6 Cl s                 26      0.303376  6 Cl s          
-    15     -0.174606  2 F  s                  2      0.169050  1 C  s          
-     1     -0.158806  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.454602D-01
-              MO Center= -1.3D-01,  1.5D+00,  6.0D-02, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.291524  1 C  pz                 9      0.223011  1 C  pz         
-    17     -0.200855  2 F  py                19      0.194755  3 H  s          
-    18      0.190018  2 F  pz                13     -0.177604  2 F  py         
-    14      0.176434  2 F  pz                 3      0.150167  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.121311D-01
-              MO Center= -2.3D-01,  1.6D+00, -4.8D-02, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.297527  2 F  px                12      0.272127  2 F  px         
-     3      0.270388  1 C  px                 7      0.258680  1 C  px         
-    23     -0.167991  5 H  s                 21      0.163848  4 H  s          
-    18     -0.161805  2 F  pz                 5     -0.150049  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-5.501418D-01
-              MO Center= -1.6D-01,  2.3D+00,  2.4D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.386034  2 F  pz                14      0.331740  2 F  pz         
-    17      0.321544  2 F  py                13      0.268484  2 F  py         
-     4     -0.202000  1 C  py                 8     -0.177310  1 C  py         
-    16      0.163581  2 F  px         
-
- Vector   14  Occ=2.000000D+00  E=-5.125851D-01
-              MO Center= -2.2D-01,  2.0D+00,  6.0D-02, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.433212  2 F  px                12      0.369726  2 F  px         
-    18     -0.251427  2 F  pz                 3     -0.214441  1 C  px         
-    14     -0.214683  2 F  pz                22     -0.186765  4 H  s          
-    24      0.186971  5 H  s                 23      0.164866  5 H  s          
-    21     -0.162818  4 H  s          
-
- Vector   15  Occ=2.000000D+00  E=-5.004458D-01
-              MO Center= -9.5D-02,  2.0D+00,  2.7D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.341418  2 F  py                18     -0.299790  2 F  pz         
-    13      0.283830  2 F  py                14     -0.257368  2 F  pz         
-    16     -0.232516  2 F  px                 5      0.212519  1 C  pz         
-    12     -0.198155  2 F  px                19      0.197827  3 H  s          
-
- Vector   16  Occ=2.000000D+00  E=-3.643189D-01
-              MO Center=  3.1D-01, -1.7D+00,  1.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.570133  6 Cl pz                33      0.540442  6 Cl pz         
-    29     -0.258612  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.639816D-01
-              MO Center=  3.1D-01, -1.7D+00,  1.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.568866  6 Cl px                31      0.539727  6 Cl px         
-    27     -0.258206  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.590383D-01
-              MO Center=  3.0D-01, -1.6D+00,  1.7D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.574233  6 Cl py                32      0.547380  6 Cl py         
-    28     -0.261376  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 2.478047D-01
-              MO Center= -1.9D-01,  1.4D+00, -4.8D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.729613  1 C  py                20      0.506712  3 H  s          
-    17      0.427072  2 F  py                15     -0.405245  2 F  s          
-     4      0.370273  1 C  py                 9     -0.300857  1 C  pz         
-     7     -0.263848  1 C  px                13      0.255099  2 F  py         
-    18      0.160747  2 F  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.089195D-01
-              MO Center= -2.7D-01,  7.3D-01, -3.3D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.216271  1 C  s                 24     -1.241808  5 H  s          
-    22     -1.234027  4 H  s                 20     -0.812076  3 H  s          
-     8     -0.499036  1 C  py                 9     -0.202218  1 C  pz         
-     1     -0.160839  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.580097D-01
-              MO Center= -3.8D-01,  7.4D-01, -5.0D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.473765  5 H  s                 22      1.450850  4 H  s          
-     7     -1.191920  1 C  px                 9      0.636813  1 C  pz         
-     3     -0.279115  1 C  px                 8     -0.161675  1 C  py         
-     5      0.151831  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.794739D-01
-              MO Center=  2.7D-01,  9.7D-01,  5.8D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.089266  3 H  s                  9     -1.320951  1 C  pz         
-    22     -0.729625  4 H  s                  6     -0.670775  1 C  s          
-     7     -0.657432  1 C  px                24     -0.608629  5 H  s          
-     8     -0.366948  1 C  py                 5     -0.241734  1 C  pz         
-    15      0.199763  2 F  s                 17     -0.195650  2 F  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.396743D-01
-              MO Center=  3.0D-01, -1.7D+00,  1.5D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.746624  6 Cl s                 34     -1.600139  6 Cl s          
-    26     -0.419370  6 Cl s                  6     -0.346840  1 C  s          
-     4     -0.243851  1 C  py                32     -0.193369  6 Cl py         
-    36      0.191596  6 Cl py                 8      0.181015  1 C  py         
-    20      0.160100  3 H  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.642693D-01
-              MO Center=  1.9D-01, -1.2D+00,  1.3D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.024025  6 Cl pz                37     -0.941325  6 Cl pz         
-     9     -0.637194  1 C  pz                31     -0.480976  6 Cl px         
-    35      0.441704  6 Cl px                29     -0.298023  6 Cl pz         
-    21     -0.291886  4 H  s                  5      0.224281  1 C  pz         
-    22     -0.190830  4 H  s                  7      0.188156  1 C  px         
-
- Vector   25  Occ=0.000000D+00  E= 8.661067D-01
-              MO Center=  2.4D-01, -1.2D+00,  6.5D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.004962  6 Cl px                35     -0.925731  6 Cl px         
-     7     -0.596128  1 C  px                33      0.452579  6 Cl pz         
-    37     -0.417307  6 Cl pz                 9     -0.384426  1 C  pz         
-    27     -0.292316  6 Cl px                23     -0.258054  5 H  s          
-    20      0.253468  3 H  s                 19      0.236577  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 8.951360D-01
-              MO Center=  2.1D-01, -1.1D+00,  1.1D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.063483  6 Cl py                36     -0.952548  6 Cl py         
-     4     -0.412409  1 C  py                28     -0.310444  6 Cl py         
-     8      0.306812  1 C  py                 6     -0.301436  1 C  s          
-    31     -0.249837  6 Cl px                35      0.227532  6 Cl px         
-    19      0.169595  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.448146D-01
-              MO Center= -1.6D-01,  5.6D-01, -1.9D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.209712  1 C  pz                 7      0.717788  1 C  px         
-     5     -0.610221  1 C  pz                37     -0.455928  6 Cl pz         
-    33      0.453040  6 Cl pz                19     -0.447555  3 H  s          
-     3     -0.386375  1 C  px                23      0.278646  5 H  s          
-    21      0.253787  4 H  s                 35     -0.245526  6 Cl px         
-
- Vector   28  Occ=0.000000D+00  E= 9.568191D-01
-              MO Center= -6.0D-02,  7.2D-01,  3.1D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.070390  1 C  px                 9     -0.675699  1 C  pz         
-     3     -0.610083  1 C  px                21     -0.461611  4 H  s          
-    23      0.441465  5 H  s                 35     -0.431323  6 Cl px         
-    31      0.421146  6 Cl px                 5      0.378042  1 C  pz         
-    37      0.273358  6 Cl pz                33     -0.268057  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.14203764 y =   0.15785617 z =   0.27705084
-
- moments of inertia (a.u.)
- ------------------
-         922.341097232139         107.304145469152          -0.713967116518
-         107.304145469152          30.282973203424         -14.293694853820
-          -0.713967116518         -14.293694853820         931.161370401702
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.28   1.99  0.39  1.50  1.07  1.33
-    2 F    9     9.47   1.98  0.44  2.43  1.55  3.06
-    3 H    1     0.74   0.52  0.22
-    4 H    1     0.77   0.48  0.29
-    5 H    1     0.77   0.47  0.29
-    6 Cl  17    17.97   2.00  1.96  5.91  1.04  2.94  1.00  3.13
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.563053      0.000000      4.364698
-     1   0 1 0      1.746360      0.000000      6.813269
-     1   0 0 1     -0.642225      0.000000      8.805533
-
-     2   2 0 0    -20.354834      0.000000     13.056623
-     2   1 1 0      2.608540      0.000000    -51.260838
-     2   1 0 1     -0.039272      0.000000      1.771794
-     2   0 2 0    -41.181513      0.000000    442.524511
-     2   0 1 1     -0.288506      0.000000      7.422219
-     2   0 0 2    -20.128466      0.000000     10.630790
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.324232   2.071865  -0.176163    0.011545  -0.053153  -0.002341
-   2 F      -0.317334   5.032293   0.593266    0.019203   0.042510   0.044540
-   3 H       0.659025   1.883218   1.462031   -0.025479   0.042747  -0.032714
-   4 H       0.693036   1.574639  -1.881778   -0.000104  -0.020981  -0.005035
-   5 H      -2.175880   1.173277  -0.202440   -0.003921  -0.021805  -0.004879
-   6 Cl      0.587642  -3.267041   0.302665   -0.001245   0.010682   0.000428
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     3
- neb: final energy  -595.71919930956858     
- neb: running bead                     4
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.35576733    1.84173947   -0.27338048     2.000
-     2   -0.16778730    5.15265238    0.88125579     1.720
-     3    0.58047403    2.00224630    1.36338964     1.300
-     4    0.67221891    1.48294164   -1.98575382     1.300
-     5   -2.23580590    1.07962701   -0.29570207     1.300
-     6    0.62892410   -3.09095536    0.40777189     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   176 )     176
-    2 (     24,   404 )     404
-    3 (      8,    93 )      93
-    4 (     11,   146 )     146
-    5 (     14,   140 )     140
-    6 (     28,   486 )     486
- number of -cosmo- surface points =      103
- molecular surface =     89.970 angstrom**2
- molecular volume  =     55.523 angstrom**3
- G(cav/disp)       =      1.310 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     133.6s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     133.6s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.919D+04 #integrals = 1.734D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6685868662  1.47D-03  4.46D-04    131.1
-                 2     -595.6685870752  1.08D-05  5.85D-06    131.2
-                 3     -595.6685869569  2.52D-06  1.02D-06    131.3
-                 4     -595.6685870426  1.15D-06  6.25D-07    131.3
-                 5     -595.6685870323  6.58D-07  2.62D-07    131.4
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6685870323
- (electrostatic) solvation energy =       595.6685870323 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.668587032267
-      One-electron energy =  -1000.747763455432
-      Two-electron energy =    318.212616214564
- Nuclear repulsion energy =     80.346145928075
-             COSMO energy =      6.520414280525
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9813
-    2  -26.0002
-    3  -11.2432
-    4  -10.3703
-    5   -7.8333
-    6   -7.8329
-    7   -7.8329
-    8   -1.3913
-    9   -0.9697
-   10   -0.9286
-   11   -0.6450
-   12   -0.6067
-   13   -0.4853
-   14   -0.4852
-   15   -0.4573
-   16   -0.3698
-   17   -0.3694
-   18   -0.3586
-   19    0.1689
-   20    0.3051
-   21    0.3537
-   22    0.3798
-   23    0.7405
-   24    0.8515
-   25    0.8550
-   26    0.9179
-   27    0.9423
-   28    0.9468
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.391324D+00
-              MO Center= -8.9D-02,  2.7D+00,  4.5D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.802666  2 F  s                 10     -0.250639  2 F  s          
-    11      0.237547  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.697237D-01
-              MO Center=  9.6D-02, -4.1D-01,  5.9D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.403706  6 Cl s                  6      0.394560  1 C  s          
-    34      0.390274  6 Cl s                 26     -0.334054  6 Cl s          
-     2      0.153714  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.285758D-01
-              MO Center=  7.3D-02, -2.6D-01,  4.9D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.444620  1 C  s                 34     -0.408940  6 Cl s          
-    30     -0.381151  6 Cl s                 26      0.324183  6 Cl s          
-     2      0.170930  1 C  s                  1     -0.155348  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.450364D-01
-              MO Center= -1.2D-01,  1.2D+00,  3.2D-02, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.331580  1 C  pz                19      0.239005  3 H  s          
-     9      0.237273  1 C  pz                 3      0.183765  1 C  px         
-    17     -0.167780  2 F  py         
-
- Vector   12  Occ=2.000000D+00  E=-6.066694D-01
-              MO Center= -2.7D-01,  9.5D-01, -2.9D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.335659  1 C  px                 7      0.265490  1 C  px         
-    21      0.221309  4 H  s                 23     -0.219610  5 H  s          
-     5     -0.197055  1 C  pz                22      0.159025  4 H  s          
-    24     -0.157394  5 H  s                  9     -0.155918  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.853133D-01
-              MO Center= -9.5D-02,  2.5D+00,  4.2D-01, r^2= 9.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.465614  2 F  pz                14      0.395038  2 F  pz         
-    16      0.357107  2 F  px                12      0.302950  2 F  px         
-     6     -0.154851  1 C  s          
-
- Vector   14  Occ=2.000000D+00  E=-4.851911D-01
-              MO Center= -1.0D-01,  2.6D+00,  4.0D-01, r^2= 8.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.479164  2 F  px                12      0.406080  2 F  px         
-    18     -0.363130  2 F  pz                14     -0.307814  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.573294D-01
-              MO Center= -4.7D-02,  1.9D+00,  3.3D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.491568  2 F  py                13      0.408567  2 F  py         
-     8     -0.193188  1 C  py                32      0.162292  6 Cl py         
-
- Vector   16  Occ=2.000000D+00  E=-3.698374D-01
-              MO Center=  3.3D-01, -1.6D+00,  2.2D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.542366  6 Cl pz                33      0.518321  6 Cl pz         
-    29     -0.247580  6 Cl pz                35      0.203466  6 Cl px         
-    31      0.194259  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.693966D-01
-              MO Center=  3.3D-01, -1.6D+00,  2.1D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.538531  6 Cl px                31      0.515412  6 Cl px         
-    27     -0.246087  6 Cl px                37     -0.203948  6 Cl pz         
-    33     -0.195196  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.585716D-01
-              MO Center=  2.9D-01, -1.1D+00,  2.5D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.556061  6 Cl py                32      0.521061  6 Cl py         
-    28     -0.249206  6 Cl py                17     -0.210209  2 F  py         
-    13     -0.166879  2 F  py         
-
- Vector   19  Occ=0.000000D+00  E= 1.688986D-01
-              MO Center= -1.9D-01,  1.3D+00, -7.5D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.656008  1 C  py                 4      0.415760  1 C  py         
-    17      0.346502  2 F  py                15     -0.250494  2 F  s          
-    13      0.226732  2 F  py                 6      0.180780  1 C  s          
-     7     -0.176589  1 C  px                18      0.174449  2 F  pz         
-    36      0.163201  6 Cl py                 9     -0.155978  1 C  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.050709D-01
-              MO Center= -3.1D-01,  6.9D-01, -4.5D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.188260  1 C  s                 22     -1.278583  4 H  s          
-    24     -1.257587  5 H  s                 20     -0.680691  3 H  s          
-     8     -0.407742  1 C  py                 9     -0.275739  1 C  pz         
-     1     -0.156034  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.537318D-01
-              MO Center= -4.1D-01,  6.8D-01, -5.8D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.507520  4 H  s                 24     -1.508093  5 H  s          
-     7     -1.194820  1 C  px                 9      0.715850  1 C  pz         
-     3     -0.267502  1 C  px                 8     -0.162079  1 C  py         
-     5      0.159178  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.798214D-01
-              MO Center=  2.6D-01,  1.0D+00,  6.4D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.276887  3 H  s                  9     -1.341888  1 C  pz         
-     7     -0.759744  1 C  px                 6     -0.746851  1 C  s          
-    24     -0.670405  5 H  s                 22     -0.623707  4 H  s          
-     8     -0.345441  1 C  py                 5     -0.217444  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.405248D-01
-              MO Center=  3.6D-01, -1.7D+00,  2.3D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.751615  6 Cl s                 34     -1.604905  6 Cl s          
-    26     -0.420012  6 Cl s                  6     -0.307920  1 C  s          
-    32     -0.253259  6 Cl py                36      0.245655  6 Cl py         
-     4     -0.188289  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.514568D-01
-              MO Center=  1.2D-01, -9.5D-01,  6.5D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.027980  6 Cl pz                37     -0.930735  6 Cl pz         
-     9     -0.854161  1 C  pz                 5      0.326460  1 C  pz         
-    19      0.305530  3 H  s                 20      0.303045  3 H  s          
-    29     -0.300146  6 Cl pz                21     -0.241538  4 H  s          
-     7     -0.215521  1 C  px                32      0.204747  6 Cl py         
-
- Vector   25  Occ=0.000000D+00  E= 8.550115D-01
-              MO Center=  2.6D-01, -9.9D-01,  1.4D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.042604  6 Cl px                35     -0.947457  6 Cl px         
-     7     -0.712406  1 C  px                23     -0.308307  5 H  s          
-    27     -0.304113  6 Cl px                 3      0.293508  1 C  px         
-    33     -0.222851  6 Cl pz                21      0.214314  4 H  s          
-    24     -0.208421  5 H  s                 32      0.201766  6 Cl py         
-
- Vector   26  Occ=0.000000D+00  E= 9.178679D-01
-              MO Center=  2.4D-01, -1.2D+00,  1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.079182  6 Cl py                36     -1.007804  6 Cl py         
-    28     -0.311841  6 Cl py                31     -0.303600  6 Cl px         
-    35      0.288245  6 Cl px                 6     -0.265345  1 C  s          
-    33     -0.262476  6 Cl pz                37      0.251205  6 Cl pz         
-     4     -0.241440  1 C  py                19      0.235837  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.423421D-01
-              MO Center= -1.0D-01,  2.5D-01, -2.2D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.046576  1 C  pz                 7      0.855307  1 C  px         
-     5     -0.522731  1 C  pz                37     -0.467028  6 Cl pz         
-     3     -0.458261  1 C  px                33      0.455580  6 Cl pz         
-    36     -0.375720  6 Cl py                19     -0.364807  3 H  s          
-    23      0.351163  5 H  s                 35     -0.351723  6 Cl px         
-
- Vector   28  Occ=0.000000D+00  E= 9.467561D-01
-              MO Center= -6.3D-02,  4.3D-01,  5.0D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.945681  1 C  px                 9     -0.833922  1 C  pz         
-     3     -0.521200  1 C  px                35     -0.487756  6 Cl px         
-    21     -0.465504  4 H  s                 31      0.467447  6 Cl px         
-     5      0.449208  1 C  pz                37      0.412447  6 Cl pz         
-    33     -0.398698  6 Cl pz                23      0.365747  5 H  s          
-
-
- center of mass
- --------------
- x =   0.19633144 y =   0.23925542 z =   0.38839929
-
- moments of inertia (a.u.)
- ------------------
-         899.676817338295          95.763887545050          -2.183691110681
-          95.763887545050          36.052915294317         -29.201755428123
-          -2.183691110681         -29.201755428123         901.742095416921
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.34   1.99  0.42  1.46  1.10  1.38
-    2 F    9     9.55   1.98  0.44  2.43  1.56  3.13
-    3 H    1     0.70   0.51  0.19
-    4 H    1     0.74   0.48  0.26
-    5 H    1     0.74   0.48  0.26
-    6 Cl  17    17.94   2.00  1.96  5.91  1.05  2.94  0.99  3.10
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.686487      0.000000      6.063907
-     1   0 1 0      0.946830      0.000000      9.442882
-     1   0 0 1     -1.033711      0.000000     12.305075
-
-     2   2 0 0    -20.082713      0.000000     13.524726
-     2   1 1 0      2.368839      0.000000    -45.014652
-     2   1 0 1     -0.122584      0.000000      3.730249
-     2   0 2 0    -43.193680      0.000000    429.092251
-     2   0 1 1     -1.254340      0.000000     15.885226
-     2   0 0 2    -20.208312      0.000000     16.154141
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.355767   1.841739  -0.273380    0.009583  -0.041380   0.007740
-   2 F      -0.167787   5.152652   0.881256    0.019975   0.035213   0.042808
-   3 H       0.580474   2.002246   1.363390   -0.030648   0.033550  -0.045047
-   4 H       0.672219   1.482942  -1.985754   -0.001017  -0.019804  -0.001630
-   5 H      -2.235806   1.079627  -0.295702    0.003445  -0.018997  -0.004421
-   6 Cl      0.628924  -3.090955   0.407772   -0.001338   0.011417   0.000549
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     4
- neb: final energy  -595.66858703226740     
- neb: running bead                     5
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.36372648    1.58207390   -0.34617819     2.000
-     2   -0.02762928    5.27718071    1.15235864     1.720
-     3    0.49107574    2.14799803    1.25079294     1.300
-     4    0.64785836    1.39535882   -2.07339127     1.300
-     5   -2.28396396    0.99426722   -0.37638062     1.300
-     6    0.65864213   -2.92862725    0.49037946     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   178 )     178
-    2 (     26,   424 )     424
-    3 (      8,    78 )      78
-    4 (     12,   152 )     152
-    5 (     14,   141 )     141
-    6 (     28,   481 )     481
- number of -cosmo- surface points =      110
- molecular surface =     90.610 angstrom**2
- molecular volume  =     55.897 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     134.5s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     134.5s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.901D+04 #integrals = 1.760D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6370407145  1.94D-03  6.47D-04    132.0
-                 2     -595.6370406672  3.95D-05  2.52D-05    132.1
-                 3     -595.6370407760  6.34D-06  3.95D-06    132.2
-                 4     -595.6370408101  1.14D-06  7.04D-07    132.3
-                 5     -595.6370409595  1.05D-06  5.44D-07    132.3
-                 6     -595.6370408135  9.11D-07  4.63D-07    132.4
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6370408135
- (electrostatic) solvation energy =       595.6370408135 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.637040813460
-      One-electron energy =  -1000.602779675595
-      Two-electron energy =    318.286830861640
- Nuclear repulsion energy =     80.211296451833
-             COSMO energy =      6.467611548662
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0024
-    2  -25.9082
-    3  -11.2521
-    4  -10.3915
-    5   -7.8546
-    6   -7.8537
-    7   -7.8537
-    8   -1.3178
-    9   -0.9930
-   10   -0.9333
-   11   -0.6484
-   12   -0.6214
-   13   -0.4256
-   14   -0.4215
-   15   -0.4149
-   16   -0.3847
-   17   -0.3843
-   18   -0.3534
-   19    0.1246
-   20    0.3011
-   21    0.3500
-   22    0.4014
-   23    0.7386
-   24    0.8318
-   25    0.8382
-   26    0.9239
-   27    0.9401
-   28    0.9445
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.317835D+00
-              MO Center= -1.5D-02,  2.8D+00,  6.0D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.814489  2 F  s                 10     -0.251569  2 F  s          
-    11      0.233365  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.930269D-01
-              MO Center=  1.2D-01, -5.5D-01,  7.3D-02, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.430519  6 Cl s                 34      0.400720  6 Cl s          
-     6      0.376705  1 C  s                 26     -0.352648  6 Cl s          
-
- Vector   10  Occ=2.000000D+00  E=-9.333389D-01
-              MO Center=  3.4D-02, -1.4D-01,  5.1D-03, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.475007  1 C  s                 34     -0.391475  6 Cl s          
-    30     -0.358653  6 Cl s                 26      0.305347  6 Cl s          
-     2      0.187079  1 C  s                  1     -0.166362  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.483794D-01
-              MO Center= -1.1D-01,  1.0D+00,  5.0D-03, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.345686  1 C  pz                 9      0.253804  1 C  pz         
-    19      0.252874  3 H  s                  3      0.192161  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.213596D-01
-              MO Center= -2.8D-01,  7.5D-01, -3.8D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.349975  1 C  px                 7      0.257422  1 C  px         
-    21      0.233548  4 H  s                 23     -0.229330  5 H  s          
-     5     -0.209482  1 C  pz                22      0.162889  4 H  s          
-    24     -0.159818  5 H  s                  9     -0.154382  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.255907D-01
-              MO Center=  9.8D-02,  8.4D-01,  3.6D-01, r^2= 4.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.333733  6 Cl py                18      0.312397  2 F  pz         
-    36      0.306021  6 Cl py                14      0.257226  2 F  pz         
-    17      0.228894  2 F  py                 8     -0.218922  1 C  py         
-    13      0.188135  2 F  py                28     -0.158392  6 Cl py         
-
- Vector   14  Occ=2.000000D+00  E=-4.214524D-01
-              MO Center= -1.7D-02,  2.8D+00,  6.0D-01, r^2= 5.6D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.536383  2 F  px                12      0.439984  2 F  px         
-    18     -0.320451  2 F  pz                14     -0.262774  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.149120D-01
-              MO Center=  1.2D-02,  2.3D+00,  5.4D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.380950  2 F  pz                17     -0.341453  2 F  py         
-    14      0.313564  2 F  pz                13     -0.283354  2 F  py         
-    16      0.281607  2 F  px                12      0.232190  2 F  px         
-    20      0.185659  3 H  s                  6     -0.178423  1 C  s          
-    36     -0.161515  6 Cl py                32     -0.154423  6 Cl py         
-
- Vector   16  Occ=2.000000D+00  E=-3.846799D-01
-              MO Center=  3.4D-01, -1.5D+00,  2.6D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.527582  6 Cl pz                33      0.517723  6 Cl pz         
-    29     -0.245860  6 Cl pz                35      0.207403  6 Cl px         
-    31      0.202968  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.843097D-01
-              MO Center=  3.4D-01, -1.5D+00,  2.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.525812  6 Cl px                31      0.517167  6 Cl px         
-    27     -0.245439  6 Cl px                37     -0.213538  6 Cl pz         
-    33     -0.210139  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.534117D-01
-              MO Center=  1.7D-01,  6.0D-01,  4.3D-01, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36     -0.432674  6 Cl py                17      0.413716  2 F  py         
-    32     -0.389392  6 Cl py                13      0.330879  2 F  py         
-    28      0.186562  6 Cl py                18      0.167444  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.245530D-01
-              MO Center= -1.5D-01,  8.7D-01, -1.0D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.688884  1 C  py                 4      0.430703  1 C  py         
-    36      0.276311  6 Cl py                17      0.226474  2 F  py         
-    32      0.181757  6 Cl py                 7     -0.160695  1 C  px         
-    13      0.153879  2 F  py         
-
- Vector   20  Occ=0.000000D+00  E= 3.011388D-01
-              MO Center= -3.9D-01,  6.3D-01, -5.9D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.144316  1 C  s                 22     -1.329624  4 H  s          
-    24     -1.318497  5 H  s                 20     -0.454065  3 H  s          
-     9     -0.418413  1 C  pz                 8     -0.251101  1 C  py         
-     7     -0.201104  1 C  px                 1     -0.154640  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.500066D-01
-              MO Center= -4.3D-01,  6.3D-01, -6.5D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.548046  4 H  s                 24     -1.550535  5 H  s          
-     7     -1.236344  1 C  px                 9      0.729069  1 C  pz         
-     3     -0.262781  1 C  px                 8     -0.165850  1 C  py         
-     5      0.154718  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 4.013603D-01
-              MO Center=  2.7D-01,  1.1D+00,  6.8D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.399886  3 H  s                  9     -1.320440  1 C  pz         
-     6     -0.933652  1 C  s                  7     -0.722925  1 C  px         
-    24     -0.573016  5 H  s                 22     -0.534738  4 H  s          
-     8     -0.469990  1 C  py                 5     -0.202020  1 C  pz         
-    15     -0.175050  2 F  s          
-
- Vector   23  Occ=0.000000D+00  E= 7.385638D-01
-              MO Center=  4.1D-01, -1.8D+00,  3.1D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.743555  6 Cl s                 34     -1.612255  6 Cl s          
-    26     -0.414181  6 Cl s                 32     -0.322407  6 Cl py         
-    36      0.292638  6 Cl py                 6     -0.257140  1 C  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.318354D-01
-              MO Center=  1.4D-01, -8.9D-01,  8.3D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.947638  6 Cl pz                37     -0.841444  6 Cl pz         
-     9     -0.776521  1 C  pz                31      0.330144  6 Cl px         
-     5      0.325872  1 C  pz                19      0.325332  3 H  s          
-     7     -0.296225  1 C  px                32      0.292351  6 Cl py         
-    35     -0.292946  6 Cl px                29     -0.277428  6 Cl pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.381791D-01
-              MO Center=  2.5D-01, -9.0D-01,  1.8D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.974544  6 Cl px                35     -0.872988  6 Cl px         
-     7     -0.682717  1 C  px                33     -0.392683  6 Cl pz         
-    37      0.352780  6 Cl pz                 3      0.299863  1 C  px         
-    23     -0.295489  5 H  s                 27     -0.284717  6 Cl px         
-    21      0.259012  4 H  s                  9      0.252387  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 9.239037D-01
-              MO Center=  1.9D-01, -1.0D+00,  1.1D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36     -1.158985  6 Cl py                32      1.107952  6 Cl py         
-    34     -0.493113  6 Cl s                 30      0.451807  6 Cl s          
-    28     -0.313902  6 Cl py                 8     -0.301774  1 C  py         
-    21      0.298966  4 H  s                 23      0.287130  5 H  s          
-    35      0.259174  6 Cl px                31     -0.251335  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.401219D-01
-              MO Center=  5.1D-02,  2.7D-01,  9.1D-03, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.247497  1 C  px                35     -0.662180  6 Cl px         
-     3     -0.651778  1 C  px                31      0.610176  6 Cl px         
-    23      0.451018  5 H  s                  9     -0.385269  1 C  pz         
-    21     -0.352401  4 H  s                 37      0.214582  6 Cl pz         
-     5      0.204714  1 C  pz                 8      0.200006  1 C  py         
-
- Vector   28  Occ=0.000000D+00  E= 9.445128D-01
-              MO Center= -1.4D-01,  7.3D-02, -1.3D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.305300  1 C  pz                37     -0.698678  6 Cl pz         
-     5     -0.668789  1 C  pz                33      0.651796  6 Cl pz         
-     7      0.412334  1 C  px                19     -0.407037  3 H  s          
-    21      0.288635  4 H  s                 20     -0.242352  3 H  s          
-     3     -0.233739  1 C  px                35     -0.225686  6 Cl px         
-
-
- center of mass
- --------------
- x =   0.24624090 y =   0.31026317 z =   0.48815949
-
- moments of inertia (a.u.)
- ------------------
-         884.692438511692          82.712725245671          -4.039095706230
-          82.712725245671          43.199292126338         -47.706508430980
-          -4.039095706230         -47.706508430980         878.517182698660
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.36   1.99  0.44  1.43  1.12  1.38
-    2 F    9     9.70   1.98  0.43  2.45  1.57  3.26
-    3 H    1     0.66   0.49  0.17
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.71   0.48  0.23
-    6 Cl  17    17.85   2.00  1.96  5.91  1.06  2.94  0.98  3.01
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.782297      0.000000      7.620864
-     1   0 1 0     -0.326376      0.000000     11.738031
-     1   0 0 1     -1.488078      0.000000     15.431630
-
-     2   2 0 0    -19.764834      0.000000     14.052780
-     2   1 1 0      1.725482      0.000000    -37.868535
-     2   1 0 1     -0.240042      0.000000      6.090283
-     2   0 2 0    -46.326408      0.000000    419.011541
-     2   0 1 1     -3.185598      0.000000     26.449762
-     2   0 0 2    -20.533997      0.000000     22.763531
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.363726   1.582074  -0.346178    0.007196   0.010938   0.016208
-   2 F      -0.027629   5.277181   1.152359    0.010867   0.012676   0.022199
-   3 H       0.491076   2.147998   1.250793   -0.025002   0.001204  -0.043376
-   4 H       0.647858   1.395359  -2.073391   -0.001901  -0.014129   0.004730
-   5 H      -2.283964   0.994267  -0.376381    0.008656  -0.013170  -0.001427
-   6 Cl      0.658642  -2.928627   0.490379    0.000184   0.002481   0.001668
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     5
- neb: final energy  -595.63704081345998     
- neb: running bead                     6
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.36639792    1.34977075   -0.40307106     2.000
-     2    0.12101462    5.37337222    1.43192509     1.720
-     3    0.38549508    2.28567623    1.10897835     1.300
-     4    0.61665557    1.29992135   -2.15445687     1.300
-     5   -2.32266785    0.90419886   -0.46311900     1.300
-     6    0.68815702   -2.74468799    0.57732445     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   177 )     177
-    2 (     26,   444 )     444
-    3 (      7,    47 )      47
-    4 (     13,   155 )     155
-    5 (     14,   148 )     148
-    6 (     28,   475 )     475
- number of -cosmo- surface points =      109
- molecular surface =     90.502 angstrom**2
- molecular volume  =     55.871 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     135.5s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     135.5s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 110 long, buffer is 109
-rtdb_seq_get: "cosmo:qrawe" is 110 long, buffer is 109
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.896D+04 #integrals = 1.776D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6349914067  2.73D-03  9.26D-04    133.0
-                 2     -595.6349938000  2.11D-04  1.27D-04    133.1
-                 3     -595.6349943242  3.00D-05  1.79D-05    133.2
-                 4     -595.6349944976  3.17D-06  1.95D-06    133.2
-                 5     -595.6349945287  3.34D-07  1.89D-07    133.3
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6349945287
- (electrostatic) solvation energy =       595.6349945287 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.634994528680
-      One-electron energy =  -1001.809456396557
-      Two-electron energy =    318.912214758237
- Nuclear repulsion energy =     80.840687325575
-             COSMO energy =      6.421559784065
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0321
-    2  -25.8455
-    3  -11.2407
-    4  -10.4216
-    5   -7.8850
-    6   -7.8833
-    7   -7.8833
-    8   -1.2701
-    9   -1.0206
-   10   -0.9295
-   11   -0.6340
-   12   -0.6182
-   13   -0.4307
-   14   -0.4062
-   15   -0.4049
-   16   -0.3752
-   17   -0.3705
-   18   -0.3412
-   19    0.1203
-   20    0.3032
-   21    0.3497
-   22    0.4427
-   23    0.7344
-   24    0.8168
-   25    0.8242
-   26    0.9064
-   27    0.9429
-   28    0.9528
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.270072D+00
-              MO Center=  6.4D-02,  2.8D+00,  7.5D-01, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.820288  2 F  s                 10     -0.251930  2 F  s          
-    11      0.230166  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.020625D+00
-              MO Center=  1.9D-01, -7.9D-01,  1.4D-01, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.479099  6 Cl s                 34      0.430028  6 Cl s          
-    26     -0.388774  6 Cl s                  6      0.328769  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.295437D-01
-              MO Center= -4.1D-02,  1.1D-01, -7.8D-02, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.536199  1 C  s                 34     -0.343993  6 Cl s          
-    30     -0.306357  6 Cl s                 26      0.260260  6 Cl s          
-     2      0.199408  1 C  s                  1     -0.182253  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.340414D-01
-              MO Center= -1.1D-01,  9.1D-01, -2.3D-02, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.338959  1 C  pz                 9      0.263635  1 C  pz         
-    19      0.250299  3 H  s                  3      0.177567  1 C  px         
-     4      0.152802  1 C  py         
-
- Vector   12  Occ=2.000000D+00  E=-6.181527D-01
-              MO Center= -2.9D-01,  6.3D-01, -4.1D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.349527  1 C  px                 7      0.259834  1 C  px         
-    21      0.230996  4 H  s                 23     -0.229515  5 H  s          
-     5     -0.203050  1 C  pz                22      0.164269  4 H  s          
-    24     -0.160200  5 H  s                  9     -0.150600  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.306613D-01
-              MO Center=  2.3D-01, -6.2D-01,  2.6D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.466469  6 Cl py                36      0.434929  6 Cl py         
-    28     -0.221934  6 Cl py                 8     -0.177210  1 C  py         
-    17      0.160106  2 F  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.061922D-01
-              MO Center=  3.6D-01, -1.4D+00,  3.1D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.498605  6 Cl pz                37      0.487424  6 Cl pz         
-    31      0.256791  6 Cl px                35      0.251120  6 Cl px         
-    29     -0.234771  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.048864D-01
-              MO Center=  3.5D-01, -1.4D+00,  3.0D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.502357  6 Cl px                35      0.491048  6 Cl px         
-    33     -0.270383  6 Cl pz                37     -0.264257  6 Cl pz         
-    27     -0.236342  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.751983D-01
-              MO Center=  6.3D-02,  2.8D+00,  7.5D-01, r^2= 4.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.548769  2 F  px                12      0.439763  2 F  px         
-    18     -0.318545  2 F  pz                14     -0.255266  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.705159D-01
-              MO Center=  7.0D-02,  2.7D+00,  7.4D-01, r^2= 8.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.497078  2 F  pz                14      0.396822  2 F  pz         
-    16      0.316778  2 F  px                12      0.254352  2 F  px         
-    20      0.232932  3 H  s                 17     -0.195376  2 F  py         
-     6     -0.178589  1 C  s                 13     -0.166015  2 F  py         
-
- Vector   18  Occ=2.000000D+00  E=-3.412026D-01
-              MO Center=  1.0D-01,  2.1D+00,  6.5D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.534914  2 F  py                13      0.429910  2 F  py         
-    36     -0.250694  6 Cl py                 6      0.219655  1 C  s          
-    32     -0.214668  6 Cl py                18      0.197905  2 F  pz         
-     9      0.157388  1 C  pz                14      0.156131  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.202690D-01
-              MO Center= -9.8D-02,  4.2D-01, -1.1D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.743572  1 C  py                36      0.416219  6 Cl py         
-     4      0.406017  1 C  py                32      0.236169  6 Cl py         
-     6     -0.191083  1 C  s                  7     -0.181073  1 C  px         
-    34      0.168052  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.032490D-01
-              MO Center= -4.0D-01,  5.8D-01, -6.9D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.099662  1 C  s                 22     -1.388687  4 H  s          
-    24     -1.322011  5 H  s                  9     -0.548903  1 C  pz         
-    20     -0.315493  3 H  s                  7     -0.263120  1 C  px         
-     1     -0.150934  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.496563D-01
-              MO Center= -4.8D-01,  5.8D-01, -6.7D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.582862  5 H  s                 22      1.528575  4 H  s          
-     7     -1.262214  1 C  px                 9      0.723166  1 C  pz         
-     3     -0.256836  1 C  px                 8     -0.168270  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.427485D-01
-              MO Center=  2.4D-01,  1.2D+00,  6.4D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.455679  3 H  s                  9     -1.245553  1 C  pz         
-     6     -1.082745  1 C  s                  8     -0.680140  1 C  py         
-     7     -0.644707  1 C  px                24     -0.474333  5 H  s          
-    22     -0.441955  4 H  s                 15     -0.304175  2 F  s          
-    17      0.270583  2 F  py                 5     -0.193150  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.343946D-01
-              MO Center=  4.5D-01, -1.7D+00,  3.8D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.724386  6 Cl s                 34     -1.626227  6 Cl s          
-    26     -0.402821  6 Cl s                 32     -0.393045  6 Cl py         
-    36      0.324493  6 Cl py                 6     -0.218575  1 C  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.167693D-01
-              MO Center=  2.2D-01, -9.4D-01,  1.8D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.933573  6 Cl pz                37     -0.822421  6 Cl pz         
-     9     -0.576276  1 C  pz                32      0.384338  6 Cl py         
-    31      0.379872  6 Cl px                36     -0.361201  6 Cl py         
-    35     -0.331339  6 Cl px                19      0.309425  3 H  s          
-     5      0.279315  1 C  pz                 8     -0.273146  1 C  py         
-
- Vector   25  Occ=0.000000D+00  E= 8.242316D-01
-              MO Center=  2.8D-01, -9.7D-01,  2.2D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.980788  6 Cl px                35     -0.878247  6 Cl px         
-     7     -0.543815  1 C  px                33     -0.464087  6 Cl pz         
-    37      0.417939  6 Cl pz                27     -0.285785  6 Cl px         
-     3      0.259993  1 C  px                23     -0.258424  5 H  s          
-     9      0.253863  1 C  pz                21      0.246197  4 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 9.064031D-01
-              MO Center=  1.4D-01, -7.2D-01,  6.9D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.216440  6 Cl py                32     -1.000855  6 Cl py         
-    34      0.807985  6 Cl s                 30     -0.646181  6 Cl s          
-     8      0.635858  1 C  py                35     -0.347380  6 Cl px         
-     9     -0.296015  1 C  pz                31      0.295538  6 Cl px         
-    21     -0.290358  4 H  s                 37     -0.291377  6 Cl pz         
-
- Vector   27  Occ=0.000000D+00  E= 9.428827D-01
-              MO Center=  1.1D-02,  2.9D-01,  2.5D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.246199  1 C  px                 3     -0.634160  1 C  px         
-    35     -0.612849  6 Cl px                 9     -0.595923  1 C  pz         
-    31      0.513444  6 Cl px                23      0.449674  5 H  s          
-    21     -0.406116  4 H  s                 37      0.308690  6 Cl pz         
-     5      0.304372  1 C  pz                33     -0.260487  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.527774D-01
-              MO Center= -1.3D-01,  6.9D-02, -1.9D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.272199  1 C  pz                 5     -0.660881  1 C  pz         
-    37     -0.662717  6 Cl pz                 7      0.571026  1 C  px         
-    33      0.560397  6 Cl pz                 8      0.434064  1 C  py         
-    19     -0.431250  3 H  s                  3     -0.317821  1 C  px         
-    35     -0.308272  6 Cl px                20     -0.261798  3 H  s          
-
-
- center of mass
- --------------
- x =   0.29910569 y =   0.38887938 z =   0.59479593
-
- moments of inertia (a.u.)
- ------------------
-         865.481270794271          68.074566784410          -6.859162351566
-          68.074566784410          52.532116141103         -67.591538716825
-          -6.859162351566         -67.591538716825         849.442858450870
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.44   1.99  0.43  1.45  1.17  1.41
-    2 F    9     9.80   1.98  0.42  2.47  1.58  3.35
-    3 H    1     0.65   0.46  0.19
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.71   0.48  0.23
-    6 Cl  17    17.68   2.00  1.96  5.91  1.07  2.94  0.95  2.85
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.841672      0.000000      9.268896
-     1   0 1 0     -1.650019      0.000000     14.289075
-     1   0 0 1     -1.867121      0.000000     18.774818
-
-     2   2 0 0    -19.589578      0.000000     14.911464
-     2   1 1 0      0.679569      0.000000    -29.641640
-     2   1 0 1     -0.436250      0.000000      9.374209
-     2   0 2 0    -47.956401      0.000000    406.587442
-     2   0 1 1     -5.397117      0.000000     38.361684
-     2   0 0 2    -21.242346      0.000000     31.180639
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.366398   1.349771  -0.403071   -0.014572   0.057585  -0.029945
-   2 F       0.121015   5.373372   1.431925    0.001502   0.003124   0.004371
-   3 H       0.385495   2.285676   1.108978   -0.014520  -0.025174  -0.032221
-   4 H       0.616656   1.299921  -2.154457   -0.001015  -0.007608   0.006085
-   5 H      -2.322668   0.904199  -0.463119    0.026391  -0.016853   0.048980
-   6 Cl      0.688157  -2.744688   0.577324    0.002214  -0.011075   0.002729
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     6
- neb: final energy  -595.63499452868029     
- neb: running bead                     7
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.38331300    1.18152232   -0.46759593     2.000
-     2    0.28878479    5.45524206    1.74247576     1.720
-     3    0.27166712    2.38707619    0.94443737     1.300
-     4    0.57619398    1.18744429   -2.24219498     1.300
-     5   -2.36102406    0.80063526   -0.56911342     1.300
-     6    0.72994768   -2.54366869    0.68957216     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   177 )     177
-    2 (     28,   464 )     464
-    3 (      5,    25 )      25
-    4 (     14,   158 )     158
-    5 (     14,   152 )     152
-    6 (     27,   461 )     461
- number of -cosmo- surface points =      110
- molecular surface =     90.011 angstrom**2
- molecular volume  =     55.532 angstrom**3
- G(cav/disp)       =      1.310 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     136.5s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     136.5s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.881D+04 #integrals = 1.769D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6425707404  2.51D-03  9.64D-04    133.9
-                 2     -595.6425700698  6.61D-05  4.91D-05    134.0
-                 3     -595.6425704886  9.52D-06  5.41D-06    134.1
-                 4     -595.6425703251  2.44D-06  1.46D-06    134.2
-                 5     -595.6425702533  5.57D-07  2.87D-07    134.2
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6425702533
- (electrostatic) solvation energy =       595.6425702533 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.642570253327
-      One-electron energy =  -1003.203296901687
-      Two-electron energy =    319.551494022364
- Nuclear repulsion energy =     81.599616672331
-             COSMO energy =      6.409615953664
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0550
-    2  -25.8214
-    3  -11.2269
-    4  -10.4454
-    5   -7.9089
-    6   -7.9066
-    7   -7.9066
-    8   -1.2490
-    9   -1.0469
-   10   -0.9215
-   11   -0.6175
-   12   -0.6089
-   13   -0.4505
-   14   -0.4217
-   15   -0.4199
-   16   -0.3562
-   17   -0.3544
-   18   -0.3329
-   19    0.1332
-   20    0.3055
-   21    0.3480
-   22    0.4805
-   23    0.7315
-   24    0.8105
-   25    0.8168
-   26    0.8845
-   27    0.9468
-   28    0.9597
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.248991D+00
-              MO Center=  1.5D-01,  2.9D+00,  9.2D-01, r^2= 3.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.822428  2 F  s                 10     -0.252342  2 F  s          
-    11      0.229655  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.046931D+00
-              MO Center=  2.2D-01, -8.2D-01,  1.9D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.498994  6 Cl s                 34      0.430624  6 Cl s          
-    26     -0.401529  6 Cl s                  6      0.313703  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.215006D-01
-              MO Center= -8.0D-02,  1.7D-01, -1.3D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.570351  1 C  s                 34     -0.327941  6 Cl s          
-    30     -0.287235  6 Cl s                 26      0.241840  6 Cl s          
-     2      0.194900  1 C  s                  1     -0.186664  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.175090D-01
-              MO Center= -1.4D-01,  8.2D-01, -4.3D-02, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.308583  1 C  pz                 9      0.256272  1 C  pz         
-    19      0.244430  3 H  s                  4      0.187310  1 C  py         
-     3      0.181747  1 C  px                 8      0.150904  1 C  py         
-
- Vector   12  Occ=2.000000D+00  E=-6.088601D-01
-              MO Center= -2.8D-01,  5.3D-01, -4.5D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.331031  1 C  px                 7      0.252947  1 C  px         
-    21      0.233533  4 H  s                  5     -0.216065  1 C  pz         
-    23     -0.216965  5 H  s                 22      0.170951  4 H  s          
-     9     -0.167109  1 C  pz                24     -0.160225  5 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.505398D-01
-              MO Center=  2.5D-01, -7.9D-01,  2.5D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.473756  6 Cl py                36      0.418065  6 Cl py         
-    28     -0.224718  6 Cl py                 8     -0.184360  1 C  py         
-     4     -0.156065  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.217038D-01
-              MO Center=  3.7D-01, -1.2D+00,  3.7D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.487480  6 Cl pz                37      0.460722  6 Cl pz         
-    31      0.267946  6 Cl px                35      0.253430  6 Cl px         
-    29     -0.227851  6 Cl pz                32      0.156800  6 Cl py         
-
- Vector   15  Occ=2.000000D+00  E=-4.198923D-01
-              MO Center=  3.6D-01, -1.3D+00,  3.4D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.499239  6 Cl px                35      0.472285  6 Cl px         
-    33     -0.292387  6 Cl pz                37     -0.276414  6 Cl pz         
-    27     -0.233115  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.562115D-01
-              MO Center=  1.5D-01,  2.9D+00,  9.2D-01, r^2= 4.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.563917  2 F  px                12      0.448457  2 F  px         
-    18     -0.300650  2 F  pz                14     -0.239268  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.543784D-01
-              MO Center=  1.5D-01,  2.8D+00,  9.2D-01, r^2= 5.7D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.530209  2 F  pz                14      0.419152  2 F  pz         
-    16      0.305819  2 F  px                12      0.242768  2 F  px         
-    17     -0.180063  2 F  py                13     -0.150655  2 F  py         
-
- Vector   18  Occ=2.000000D+00  E=-3.328718D-01
-              MO Center=  1.5D-01,  2.5D+00,  8.2D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.552828  2 F  py                13      0.449846  2 F  py         
-     6      0.296089  1 C  s                 20     -0.264164  3 H  s          
-     9      0.194693  1 C  pz                18      0.188809  2 F  pz         
-    14      0.152688  2 F  pz                36     -0.150270  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 1.332429D-01
-              MO Center= -5.0D-02,  1.3D-01, -8.5D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.780482  1 C  py                36      0.537004  6 Cl py         
-     6     -0.404197  1 C  s                  4      0.364648  1 C  py         
-    34      0.276300  6 Cl s                 32      0.265536  6 Cl py         
-     7     -0.215510  1 C  px                 9     -0.202330  1 C  pz         
-    37     -0.162818  6 Cl pz                35     -0.157177  6 Cl px         
-
- Vector   20  Occ=0.000000D+00  E= 3.055036D-01
-              MO Center= -4.8D-01,  5.2D-01, -7.2D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.044170  1 C  s                 24     -1.384564  5 H  s          
-    22     -1.357366  4 H  s                  9     -0.619611  1 C  pz         
-     7     -0.357775  1 C  px                20     -0.219508  3 H  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.480276D-01
-              MO Center= -4.5D-01,  5.2D-01, -7.4D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.551780  4 H  s                 24     -1.525597  5 H  s          
-     7     -1.256150  1 C  px                 9      0.728998  1 C  pz         
-     3     -0.251275  1 C  px                 8     -0.162893  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.804748D-01
-              MO Center=  1.7D-01,  1.2D+00,  5.4D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.416526  3 H  s                  6     -1.136821  1 C  s          
-     9     -1.138426  1 C  pz                 8     -0.845505  1 C  py         
-     7     -0.549883  1 C  px                24     -0.384828  5 H  s          
-    22     -0.364003  4 H  s                 15     -0.348286  2 F  s          
-    17      0.327114  2 F  py                 5     -0.187553  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.315480D-01
-              MO Center=  4.9D-01, -1.7D+00,  4.7D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.705582  6 Cl s                 34     -1.647969  6 Cl s          
-    32     -0.435067  6 Cl py                26     -0.391631  6 Cl s          
-    36      0.325626  6 Cl py                 6     -0.198320  1 C  s          
-     8     -0.158680  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.104931D-01
-              MO Center=  2.8D-01, -9.7D-01,  2.7D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.919686  6 Cl pz                37     -0.811982  6 Cl pz         
-    32      0.490476  6 Cl py                36     -0.480632  6 Cl py         
-    31      0.400516  6 Cl px                 9     -0.393872  1 C  pz         
-    35     -0.347183  6 Cl px                 8     -0.285207  1 C  py         
-    19      0.283601  3 H  s                 29     -0.267664  6 Cl pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.168089D-01
-              MO Center=  3.1D-01, -1.0D+00,  2.8D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.997509  6 Cl px                35     -0.902540  6 Cl px         
-    33     -0.512723  6 Cl pz                37      0.466456  6 Cl pz         
-     7     -0.405564  1 C  px                27     -0.289369  6 Cl px         
-    23     -0.228736  5 H  s                 21      0.223140  4 H  s          
-     3      0.216238  1 C  px                 9      0.209454  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.844869D-01
-              MO Center=  1.4D-01, -6.3D-01,  9.1D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.241521  6 Cl py                34      1.052931  6 Cl s          
-    32     -0.897396  6 Cl py                 8      0.846409  1 C  py         
-    30     -0.761619  6 Cl s                 37     -0.485027  6 Cl pz         
-    35     -0.439999  6 Cl px                33      0.377924  6 Cl pz         
-     4     -0.337743  1 C  py                31      0.336443  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.467881D-01
-              MO Center= -2.9D-02,  3.3D-01, -5.6D-03, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.250192  1 C  px                 9     -0.673583  1 C  pz         
-     3     -0.639555  1 C  px                35     -0.582355  6 Cl px         
-    23      0.458218  5 H  s                 21     -0.441998  4 H  s          
-    31      0.437339  6 Cl px                 5      0.346264  1 C  pz         
-    37      0.321984  6 Cl pz                33     -0.244277  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.597436D-01
-              MO Center= -1.5D-01,  1.3D-01, -2.5D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.268001  1 C  pz                 5     -0.667583  1 C  pz         
-     7      0.626374  1 C  px                37     -0.586590  6 Cl pz         
-     8      0.546214  1 C  py                33      0.441043  6 Cl pz         
-    19     -0.431053  3 H  s                  3     -0.343067  1 C  px         
-    35     -0.282444  6 Cl px                21      0.275951  4 H  s          
-
-
- center of mass
- --------------
- x =   0.36073140 y =   0.48237442 z =   0.72075147
-
- moments of inertia (a.u.)
- ------------------
-         847.539685155255          52.999950898401         -11.685766017518
-          52.999950898401          66.417039339793         -87.768537103106
-         -11.685766017518         -87.768537103106         819.181136329153
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.56   1.99  0.40  1.48  1.21  1.48
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.37
-    3 H    1     0.65   0.45  0.20
-    4 H    1     0.72   0.48  0.25
-    5 H    1     0.72   0.48  0.25
-    6 Cl  17    17.52   2.00  1.96  5.91  1.09  2.95  0.93  2.69
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.890447      0.000000     11.195133
-     1   0 1 0     -2.573748      0.000000     17.319100
-     1   0 0 1     -2.168275      0.000000     22.732562
-
-     2   2 0 0    -19.615337      0.000000     16.670382
-     2   1 1 0     -0.402397      0.000000    -20.661135
-     2   1 0 1     -0.749796      0.000000     14.469519
-     2   0 2 0    -48.187396      0.000000    393.956394
-     2   0 1 1     -7.351777      0.000000     51.553370
-     2   0 0 2    -22.184960      0.000000     42.964828
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.383313   1.181522  -0.467596    0.001385   0.049598   0.013441
-   2 F       0.288785   5.455242   1.742476   -0.001340   0.004628  -0.000592
-   3 H       0.271667   2.387076   0.944437   -0.007837  -0.031366  -0.022687
-   4 H       0.576194   1.187444  -2.242195    0.000129  -0.003829   0.004286
-   5 H      -2.361024   0.800635  -0.569113    0.004589  -0.004229   0.002338
-   6 Cl      0.729948  -2.543669   0.689572    0.003074  -0.014801   0.003214
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     7
- neb: final energy  -595.64257025332734     
- neb: running bead                     8
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.41603836    1.07599945   -0.55212260     2.000
-     2    0.45730463    5.53427196    2.05618132     1.720
-     3    0.16036150    2.45291059    0.77815832     1.300
-     4    0.53425330    1.07211720   -2.33367330     1.300
-     5   -2.39344783    0.68530196   -0.67207679     1.300
-     6    0.77982328   -2.35234972    0.82111400     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   183 )     183
-    2 (     28,   481 )     481
-    3 (      3,     5 )       5
-    4 (     14,   161 )     161
-    5 (     14,   153 )     153
-    6 (     25,   451 )     451
- number of -cosmo- surface points =      106
- molecular surface =     90.113 angstrom**2
- molecular volume  =     55.618 angstrom**3
- G(cav/disp)       =      1.311 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     137.4s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     137.4s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 110 long, buffer is 106
-rtdb_seq_get: "cosmo:qrawe" is 110 long, buffer is 106
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.847D+04 #integrals = 1.754D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6492360169  1.74D-03  7.15D-04    134.9
-                 2     -595.6492359531  4.90D-05  4.11D-05    134.9
-                 3     -595.6492359656  6.27D-06  5.12D-06    135.0
-                 4     -595.6492360066  2.13D-06  1.66D-06    135.1
-                 5     -595.6492359381  2.34D-07  1.21D-07    135.1
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6492359381
- (electrostatic) solvation energy =       595.6492359381 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.649235938116
-      One-electron energy =  -1003.805073097151
-      Two-electron energy =    319.781455790335
- Nuclear repulsion energy =     81.940497571224
-             COSMO energy =      6.433883797476
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0671
-    2  -25.8149
-    3  -11.2222
-    4  -10.4586
-    5   -7.9222
-    6   -7.9193
-    7   -7.9193
-    8   -1.2413
-    9   -1.0659
-   10   -0.9174
-   11   -0.6106
-   12   -0.6064
-   13   -0.4669
-   14   -0.4294
-   15   -0.4275
-   16   -0.3506
-   17   -0.3500
-   18   -0.3316
-   19    0.1464
-   20    0.3074
-   21    0.3467
-   22    0.4818
-   23    0.7304
-   24    0.8091
-   25    0.8133
-   26    0.8725
-   27    0.9470
-   28    0.9624
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.241291D+00
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 3.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.824765  2 F  s                 10     -0.252799  2 F  s          
-    11      0.229842  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.065879D+00
-              MO Center=  2.4D-01, -7.6D-01,  2.3D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.502731  6 Cl s                 34      0.419879  6 Cl s          
-    26     -0.402259  6 Cl s                  6      0.317675  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.173523D-01
-              MO Center= -9.3D-02,  1.6D-01, -1.5D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.580602  1 C  s                 34     -0.331397  6 Cl s          
-    30     -0.289018  6 Cl s                 26      0.241189  6 Cl s          
-     2      0.188843  1 C  s                  1     -0.186110  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.106160D-01
-              MO Center= -1.6D-01,  7.4D-01, -8.9D-02, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.292768  1 C  pz                 9      0.249610  1 C  pz         
-    19      0.241531  3 H  s                  4      0.211338  1 C  py         
-     8      0.180044  1 C  py                 3      0.166451  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.064076D-01
-              MO Center= -2.8D-01,  4.5D-01, -4.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.327478  1 C  px                 7      0.257091  1 C  px         
-    21      0.228761  4 H  s                 23     -0.213084  5 H  s          
-     5     -0.210382  1 C  pz                 9     -0.167097  1 C  pz         
-    22      0.167332  4 H  s                 24     -0.157595  5 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.668639D-01
-              MO Center=  2.5D-01, -7.5D-01,  2.6D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.455091  6 Cl py                36      0.378861  6 Cl py         
-    28     -0.215185  6 Cl py                 8     -0.193506  1 C  py         
-     4     -0.174473  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.293845D-01
-              MO Center=  3.9D-01, -1.1D+00,  4.3D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.471891  6 Cl pz                37      0.437872  6 Cl pz         
-    31      0.252220  6 Cl px                35      0.234315  6 Cl px         
-    32      0.225416  6 Cl py                29     -0.219562  6 Cl pz         
-    36      0.209553  6 Cl py         
-
- Vector   15  Occ=2.000000D+00  E=-4.275288D-01
-              MO Center=  3.8D-01, -1.2D+00,  3.9D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.501094  6 Cl px                35      0.466019  6 Cl px         
-    33     -0.294053  6 Cl pz                37     -0.273106  6 Cl pz         
-    27     -0.232970  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.505734D-01
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.636206  2 F  px                12      0.504944  2 F  px         
-
- Vector   17  Occ=2.000000D+00  E=-3.499966D-01
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.6D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.586516  2 F  pz                14      0.464497  2 F  pz         
-    17     -0.251104  2 F  py                13     -0.202287  2 F  py         
-
- Vector   18  Occ=2.000000D+00  E=-3.315869D-01
-              MO Center=  2.2D-01,  2.6D+00,  9.8D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.537845  2 F  py                13      0.439308  2 F  py         
-    20     -0.317753  3 H  s                  6      0.312861  1 C  s          
-    18      0.228825  2 F  pz                 9      0.187782  1 C  pz         
-    14      0.187382  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.464156D-01
-              MO Center= -2.0D-02, -4.7D-03, -6.4D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.782592  1 C  py                36      0.605497  6 Cl py         
-     6     -0.572316  1 C  s                 34      0.366161  6 Cl s          
-     4      0.329706  1 C  py                 9     -0.279589  1 C  pz         
-    32      0.270689  6 Cl py                 7     -0.260013  1 C  px         
-    37     -0.238362  6 Cl pz                35     -0.207477  6 Cl px         
-
- Vector   20  Occ=0.000000D+00  E= 3.074440D-01
-              MO Center= -5.0D-01,  4.5D-01, -7.7D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.020173  1 C  s                 24     -1.396196  5 H  s          
-    22     -1.354144  4 H  s                  9     -0.653752  1 C  pz         
-     7     -0.385195  1 C  px                20     -0.191517  3 H  s          
-    30      0.164282  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.467472D-01
-              MO Center= -4.6D-01,  4.6D-01, -7.9D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.553220  4 H  s                 24     -1.512754  5 H  s          
-     7     -1.257955  1 C  px                 9      0.730264  1 C  pz         
-     3     -0.247394  1 C  px                 8     -0.165625  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.818080D-01
-              MO Center=  9.6D-02,  1.2D+00,  4.2D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.277397  3 H  s                  6     -1.062975  1 C  s          
-     9     -1.032496  1 C  pz                 8     -0.904878  1 C  py         
-     7     -0.471010  1 C  px                24     -0.350977  5 H  s          
-    22     -0.342293  4 H  s                 15     -0.308126  2 F  s          
-    17      0.304534  2 F  py                 5     -0.183630  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.303762D-01
-              MO Center=  5.2D-01, -1.5D+00,  5.6D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.694918  6 Cl s                 34     -1.670248  6 Cl s          
-    32     -0.443803  6 Cl py                26     -0.384570  6 Cl s          
-    36      0.307216  6 Cl py                 8     -0.196120  1 C  py         
-    33      0.184915  6 Cl pz                 6     -0.179184  1 C  s          
-    31      0.160251  6 Cl px         
-
- Vector   24  Occ=0.000000D+00  E= 8.090926D-01
-              MO Center=  3.3D-01, -9.6D-01,  3.5D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.903143  6 Cl pz                37     -0.802375  6 Cl pz         
-    32      0.584153  6 Cl py                36     -0.574553  6 Cl py         
-    31      0.383344  6 Cl px                35     -0.333060  6 Cl px         
-     9     -0.290318  1 C  pz                 8     -0.272308  1 C  py         
-    19      0.261121  3 H  s                 29     -0.261848  6 Cl pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.132648D-01
-              MO Center=  3.4D-01, -1.0D+00,  3.5D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.010837  6 Cl px                35     -0.922379  6 Cl px         
-    33     -0.526132  6 Cl pz                37      0.483126  6 Cl pz         
-     7     -0.331569  1 C  px                27     -0.292320  6 Cl px         
-    23     -0.212049  5 H  s                 21      0.208558  4 H  s          
-     3      0.191047  1 C  px                 9      0.177520  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.724967D-01
-              MO Center=  1.7D-01, -6.3D-01,  1.5D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.243126  6 Cl py                34      1.201153  6 Cl s          
-     8      0.916254  1 C  py                32     -0.837831  6 Cl py         
-    30     -0.820124  6 Cl s                 37     -0.623908  6 Cl pz         
-    35     -0.518169  6 Cl px                33      0.453267  6 Cl pz         
-    31      0.371025  6 Cl px                 4     -0.339869  1 C  py         
-
- Vector   27  Occ=0.000000D+00  E= 9.470040D-01
-              MO Center= -5.4D-02,  3.5D-01, -5.1D-02, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.273000  1 C  px                 9     -0.677557  1 C  pz         
-     3     -0.654837  1 C  px                35     -0.572766  6 Cl px         
-    23      0.470377  5 H  s                 21     -0.450511  4 H  s          
-    31      0.395831  6 Cl px                 5      0.345699  1 C  pz         
-    37      0.313087  6 Cl pz                33     -0.218648  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.623725D-01
-              MO Center= -1.8D-01,  1.5D-01, -2.9D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.268773  1 C  pz                 5     -0.666666  1 C  pz         
-     8      0.657079  1 C  py                 7      0.594013  1 C  px         
-    37     -0.533257  6 Cl pz                19     -0.443937  3 H  s          
-    33      0.363514  6 Cl pz                36     -0.337201  6 Cl py         
-     3     -0.323126  1 C  px                21      0.294109  4 H  s          
-
-
- center of mass
- --------------
- x =   0.42401342 y =   0.58034782 z =   0.85384048
-
- moments of inertia (a.u.)
- ------------------
-         837.555507619558          39.093559893419         -18.525069364544
-          39.093559893419          84.813822785973        -106.270035282668
-         -18.525069364544        -106.270035282668         794.739458755754
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.64   1.99  0.38  1.50  1.23  1.54
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.38
-    3 H    1     0.67   0.44  0.23
-    4 H    1     0.72   0.48  0.25
-    5 H    1     0.72   0.48  0.25
-    6 Cl  17    17.41   2.00  1.96  5.91  1.10  2.96  0.91  2.58
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.001806      0.000000     13.177674
-     1   0 1 0     -3.153180      0.000000     20.484829
-     1   0 0 1     -2.494850      0.000000     26.924243
-
-     2   2 0 0    -19.687032      0.000000     19.298524
-     2   1 1 0     -1.392811      0.000000    -11.767499
-     2   1 0 1     -1.155567      0.000000     21.213036
-     2   0 2 0    -48.496743      0.000000    384.306325
-     2   0 1 1     -9.152481      0.000000     64.960600
-     2   0 0 2    -23.258665      0.000000     57.845099
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.416038   1.075999  -0.552123   -0.001262   0.035101   0.003724
-   2 F       0.457305   5.534272   2.056181   -0.000575   0.008691   0.000889
-   3 H       0.160361   2.452911   0.778158   -0.003524  -0.025578  -0.013396
-   4 H       0.534253   1.072117  -2.333673   -0.000099  -0.002725   0.004024
-   5 H      -2.393448   0.685302  -0.672077    0.004007  -0.003345   0.002002
-   6 Cl      0.779823  -2.352350   0.821114    0.001453  -0.012143   0.002757
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     8
- neb: final energy  -595.64923593811625     
- neb: running bead                     9
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.45156577    0.97985927   -0.63090226     2.000
-     2    0.62105219    5.61982841    2.36259796     1.720
-     3    0.05897141    2.49794107    0.61541802     1.300
-     4    0.49062518    0.95853080   -2.42696846     1.300
-     5   -2.43426585    0.57805837   -0.77289904     1.300
-     6    0.83743936   -2.16596648    0.95033473     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     23,   194 )     194
-    2 (     29,   500 )     500
+    1 (     21,     0 )       0
+    2 (     15,     0 )       0
     3 (      0,     0 )       0
-    4 (     14,   164 )     164
-    5 (     14,   156 )     156
-    6 (     26,   445 )     445
- number of -cosmo- surface points =      106
- molecular surface =     91.619 angstrom**2
- molecular volume  =     56.503 angstrom**3
- G(cav/disp)       =      1.318 kcal/mol
+    4 (     11,     0 )       0
+    5 (      6,     0 )       0
+    6 (     22,     0 )       0
+ number of -cosmo- surface points =       75
+ molecular surface =     62.939 angstrom**2
+ molecular volume  =     40.248 angstrom**3
+ G(cav/disp)       =      1.175 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
  ...... end of -cosmo- initialization ......
 
 
@@ -61767,7 +56528,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at     138.3s
+ Forming initial guess at     134.6s
 
 
  Loading old vectors from job with title :
@@ -61775,7 +56536,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     138.3s
+ Starting SCF solution at     134.6s
 
 
 
@@ -61789,289 +56550,294 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.806D+04 #integrals = 1.727D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6507426138  7.58D-04  2.78D-04    135.8
-                 2     -595.6507419843  3.03D-05  2.42D-05    135.9
-                 3     -595.6507420883  2.63D-06  1.53D-06    135.9
-                 4     -595.6507419627  1.01D-06  4.73D-07    136.0
-                 5     -595.6507420538  1.26D-06  9.99D-07    136.1
-                 6     -595.6507420847  4.40D-07  1.50D-07    136.2
+                 1     -576.4254547426  5.47D+00  1.54D+00    134.7
+                 2     -576.9603965513  1.02D+00  2.34D-01    134.7
+                 3     -577.0270293810  2.02D-01  5.52D-02    134.8
+                 4     -577.0298672337  7.90D-03  2.84D-03    134.9
+                 5     -577.0298795827  4.17D-04  1.54D-04    135.1
+                 6     -577.0298796252  8.15D-05  3.31D-05    135.4
+                 7     -577.0298796250  1.94D-05  7.07D-06    135.6
+                 8     -577.0298796255  4.86D-06  1.89D-06    135.8
+                 9     -577.0298796223  1.24D-06  5.44D-07    136.0
+                10     -577.0298796295  3.33D-07  1.54D-07    136.1
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6507420847
- (electrostatic) solvation energy =       595.6507420847 (******** kcal/mol)
+                 sol phase energy =      -577.0298796295
+ (electrostatic) solvation energy =       577.0298796295 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.650742084671
-      One-electron energy =  -1003.860992487036
-      Two-electron energy =    319.770405995088
- Nuclear repulsion energy =     82.025398316330
-             COSMO energy =      6.414446090947
+         Total SCF energy =   -577.029879629494
+      One-electron energy =  -1356.044303737938
+      Two-electron energy =    478.916969358771
+ Nuclear repulsion energy =    291.998309264527
+             COSMO energy =      8.099145485146
 
-        Time for solution =      0.6s
+        Time for solution =      1.5s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0752
-    2  -25.8068
-    3  -11.2224
-    4  -10.4677
-    5   -7.9314
-    6   -7.9282
-    7   -7.9281
-    8   -1.2324
-    9   -1.0816
-   10   -0.9139
-   11   -0.6060
-   12   -0.6048
-   13   -0.4821
-   14   -0.4336
-   15   -0.4324
-   16   -0.3432
-   17   -0.3430
-   18   -0.3272
-   19    0.1595
-   20    0.3077
-   21    0.3435
-   22    0.4575
-   23    0.7297
-   24    0.8088
-   25    0.8102
-   26    0.8653
-   27    0.9497
-   28    0.9657
+    1 -105.3721
+    2  -26.7806
+    3  -13.5778
+    4  -11.6903
+    5   -9.4079
+    6   -9.3111
+    7   -9.2576
+    8   -3.5066
+    9   -2.1296
+   10   -2.0255
+   11   -1.4801
+   12   -1.4137
+   13   -1.1519
+   14   -0.6813
+   15   -0.6026
+   16   -0.3380
+   17   -0.2760
+   18   -0.1027
+   19    0.2979
+   20    0.3471
+   21    0.4075
+   22    0.4875
+   23    0.5527
+   24    0.6523
+   25    0.7502
+   26    0.7934
+   27    0.8791
+   28    0.9431
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.232401D+00
-              MO Center=  3.3D-01,  3.0D+00,  1.2D+00, r^2= 3.8D-01
+ Vector    9  Occ=2.000000D+00  E=-2.129580D+00
+              MO Center= -2.5D-01,  4.6D-01,  2.7D-01, r^2= 4.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.828522  2 F  s                 10     -0.253288  2 F  s          
-    11      0.229667  2 F  s          
+     6      0.424886  1 C  s                 15     -0.406594  2 F  s          
+    19      0.407543  3 H  s                 34     -0.364370  6 Cl s          
+    13      0.297998  2 F  py                12      0.271720  2 F  px         
+     3      0.264672  1 C  px                14     -0.204555  2 F  pz         
+    33     -0.195749  6 Cl pz                16      0.192862  2 F  px         
 
- Vector    9  Occ=2.000000D+00  E=-1.081640D+00
-              MO Center=  2.5D-01, -6.9D-01,  2.6D-01, r^2= 1.4D+00
+ Vector   10  Occ=2.000000D+00  E=-2.025459D+00
+              MO Center= -7.2D-02,  4.0D-01,  2.1D-01, r^2= 4.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.504520  6 Cl s                 34      0.408552  6 Cl s          
-    26     -0.401752  6 Cl s                  6      0.321153  1 C  s          
+    34      0.746791  6 Cl s                  6     -0.589691  1 C  s          
+    13      0.365575  2 F  py                15     -0.360738  2 F  s          
+    12     -0.271696  2 F  px                23      0.234167  5 H  s          
+     5      0.226787  1 C  pz                19      0.221247  3 H  s          
+     3     -0.217257  1 C  px                31     -0.217251  6 Cl px         
 
- Vector   10  Occ=2.000000D+00  E=-9.138774D-01
-              MO Center= -1.0D-01,  1.4D-01, -1.7D-01, r^2= 2.0D+00
+ Vector   11  Occ=2.000000D+00  E=-1.480114D+00
+              MO Center= -4.5D-02,  5.9D-01,  3.7D-01, r^2= 6.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.585026  1 C  s                 34     -0.337003  6 Cl s          
-    30     -0.291826  6 Cl s                 26      0.241981  6 Cl s          
-     1     -0.184911  1 C  s                  2      0.184132  1 C  s          
+    15      0.823909  2 F  s                 30     -0.467475  6 Cl s          
+    14      0.329572  2 F  pz                26      0.293061  6 Cl s          
+    13      0.248674  2 F  py                 6     -0.180509  1 C  s          
+     2     -0.159975  1 C  s                 32     -0.156770  6 Cl py         
 
- Vector   11  Occ=2.000000D+00  E=-6.060366D-01
-              MO Center= -2.2D-01,  6.4D-01, -1.2D-01, r^2= 1.5D+00
+ Vector   12  Occ=2.000000D+00  E=-1.413684D+00
+              MO Center= -2.4D-01,  3.0D-01, -3.5D-01, r^2= 7.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.248110  1 C  pz                19      0.233796  3 H  s          
-     4      0.230128  1 C  py                 9      0.216929  1 C  pz         
-     8      0.202149  1 C  py                 3      0.196724  1 C  px         
-     7      0.165544  1 C  px                23     -0.160229  5 H  s          
+    34      0.942897  6 Cl s                 33     -0.339177  6 Cl pz         
+     5     -0.315902  1 C  pz                20     -0.315218  3 H  s          
+     6     -0.309397  1 C  s                 13      0.242170  2 F  py         
+    36      0.238697  6 Cl py                14      0.236180  2 F  pz         
+    15      0.236297  2 F  s                 29      0.211849  6 Cl pz         
 
- Vector   12  Occ=2.000000D+00  E=-6.047732D-01
-              MO Center= -2.4D-01,  3.9D-01, -5.1D-01, r^2= 1.4D+00
+ Vector   13  Occ=2.000000D+00  E=-1.151949D+00
+              MO Center= -2.1D-01,  5.1D-01, -3.9D-02, r^2= 6.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.300304  1 C  px                 5     -0.241153  1 C  pz         
-     7      0.241355  1 C  px                21      0.235921  4 H  s          
-     9     -0.198570  1 C  pz                23     -0.188931  5 H  s          
-    22      0.171630  4 H  s          
+     3      0.641819  1 C  px                12     -0.483029  2 F  px         
+    16     -0.465883  2 F  px                 5     -0.199188  1 C  pz         
+    27     -0.153578  6 Cl px         
 
- Vector   13  Occ=2.000000D+00  E=-4.820859D-01
-              MO Center=  2.5D-01, -6.7D-01,  2.7D-01, r^2= 2.2D+00
+ Vector   14  Occ=2.000000D+00  E=-6.813320D-01
+              MO Center= -3.0D-01,  1.0D-03, -2.5D-01, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.423578  6 Cl py                36      0.331775  6 Cl py         
-     8     -0.200974  1 C  py                28     -0.199694  6 Cl py         
-    33     -0.192480  6 Cl pz                 4     -0.187555  1 C  py         
-    31     -0.160962  6 Cl px         
+    34     -0.554963  6 Cl s                 32      0.513017  6 Cl py         
+    30     -0.344502  6 Cl s                  6      0.292402  1 C  s          
+    13     -0.242868  2 F  py                17     -0.242539  2 F  py         
+    26      0.214630  6 Cl s                 36      0.205842  6 Cl py         
+    28     -0.174596  6 Cl py                15      0.170310  2 F  s          
 
- Vector   14  Occ=2.000000D+00  E=-4.336332D-01
-              MO Center=  4.0D-01, -9.8D-01,  4.8D-01, r^2= 1.7D+00
+ Vector   15  Occ=2.000000D+00  E=-6.025917D-01
+              MO Center= -2.8D-01,  4.6D-01, -2.0D-01, r^2= 9.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.425358  6 Cl pz                37      0.390341  6 Cl pz         
-    32      0.296473  6 Cl py                36      0.271773  6 Cl py         
-    31      0.263346  6 Cl px                35      0.242173  6 Cl px         
-    29     -0.197205  6 Cl pz         
+    15      1.051407  2 F  s                  6     -0.941797  1 C  s          
+    20      0.632215  3 H  s                  4     -0.603394  1 C  py         
+    30     -0.435543  6 Cl s                  9     -0.392598  1 C  pz         
+     3     -0.355936  1 C  px                18     -0.353569  2 F  pz         
+     5     -0.342117  1 C  pz                33     -0.339357  6 Cl pz         
 
- Vector   15  Occ=2.000000D+00  E=-4.324143D-01
-              MO Center=  3.9D-01, -1.0D+00,  4.3D-01, r^2= 1.5D+00
+ Vector   16  Occ=2.000000D+00  E=-3.379762D-01
+              MO Center= -4.9D-01,  2.7D-01, -1.0D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.483498  6 Cl px                35      0.444573  6 Cl px         
-    33     -0.324662  6 Cl pz                37     -0.298115  6 Cl pz         
-    27     -0.224072  6 Cl px                29      0.150442  6 Cl pz         
+    34      1.717879  6 Cl s                 20     -1.199005  3 H  s          
+    36      0.965696  6 Cl py                 6     -0.942438  1 C  s          
+     7      0.764475  1 C  px                35     -0.638498  6 Cl px         
+     3      0.605734  1 C  px                31     -0.472339  6 Cl px         
+    32      0.404877  6 Cl py                23      0.381075  5 H  s          
 
- Vector   16  Occ=2.000000D+00  E=-3.432304D-01
-              MO Center=  3.3D-01,  3.0D+00,  1.2D+00, r^2= 4.3D-01
+ Vector   17  Occ=2.000000D+00  E=-2.759833D-01
+              MO Center= -2.0D-01,  8.4D-02, -2.0D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.634363  2 F  px                12      0.502954  2 F  px         
+    34     -1.466332  6 Cl s                 20      1.387729  3 H  s          
+    35     -1.012579  6 Cl px                 6      0.895292  1 C  s          
+    24     -0.742285  5 H  s                 31     -0.676681  6 Cl px         
+    36     -0.637181  6 Cl py                37      0.571722  6 Cl pz         
+     9     -0.508971  1 C  pz                23     -0.474421  5 H  s          
 
- Vector   17  Occ=2.000000D+00  E=-3.430345D-01
-              MO Center=  3.3D-01,  3.0D+00,  1.2D+00, r^2= 4.3D-01
+ Vector   18  Occ=2.000000D+00  E=-1.026636D-01
+              MO Center=  5.5D-01,  4.6D-01, -1.3D+00, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.555463  2 F  pz                14      0.440159  2 F  pz         
-    17     -0.320317  2 F  py                13     -0.254727  2 F  py         
+     6      3.302792  1 C  s                 34     -1.949937  6 Cl s          
+    22     -1.913154  4 H  s                  7      0.575225  1 C  px         
+    24      0.575207  5 H  s                 20     -0.404934  3 H  s          
+    36     -0.295268  6 Cl py                18      0.244980  2 F  pz         
+    15     -0.226269  2 F  s                  8     -0.220347  1 C  py         
 
- Vector   18  Occ=2.000000D+00  E=-3.271940D-01
-              MO Center=  3.0D-01,  2.8D+00,  1.1D+00, r^2= 1.1D+00
+ Vector   19  Occ=0.000000D+00  E= 2.979147D-01
+              MO Center= -9.8D-01,  8.8D-01,  1.8D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.514704  2 F  py                13      0.417519  2 F  py         
-    20     -0.332571  3 H  s                  6      0.300426  1 C  s          
-    18      0.287619  2 F  pz                14      0.233762  2 F  pz         
-     8      0.168956  1 C  py                 9      0.163477  1 C  pz         
+     6      4.919712  1 C  s                 24     -2.923846  5 H  s          
+    20     -2.700753  3 H  s                  9      1.775437  1 C  pz         
+    37      0.683184  6 Cl pz                22      0.536894  4 H  s          
+    36      0.463928  6 Cl py                15     -0.419369  2 F  s          
+    18      0.420304  2 F  pz                34     -0.419538  6 Cl s          
 
- Vector   19  Occ=0.000000D+00  E= 1.595304D-01
-              MO Center=  5.2D-03, -8.7D-02, -3.7D-02, r^2= 2.5D+00
+ Vector   20  Occ=0.000000D+00  E= 3.471086D-01
+              MO Center= -4.0D-01, -3.1D-01,  2.4D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8     -0.767981  1 C  py                 6      0.738953  1 C  s          
-    36     -0.644651  6 Cl py                34     -0.448299  6 Cl s          
-     9      0.350396  1 C  pz                37      0.321771  6 Cl pz         
-     4     -0.300328  1 C  py                 7      0.296562  1 C  px         
-    32     -0.264061  6 Cl py                35      0.262236  6 Cl px         
+    34      6.937426  6 Cl s                  6     -5.255641  1 C  s          
+    37     -2.698998  6 Cl pz                20     -1.926842  3 H  s          
+    36      1.625250  6 Cl py                 8      1.473241  1 C  py         
+     9      0.820154  1 C  pz                35     -0.806555  6 Cl px         
+    24     -0.628969  5 H  s                  7      0.537797  1 C  px         
 
- Vector   20  Occ=0.000000D+00  E= 3.076884D-01
-              MO Center= -5.2D-01,  4.0D-01, -8.1D-01, r^2= 2.9D+00
+ Vector   21  Occ=0.000000D+00  E= 4.075404D-01
+              MO Center=  1.2D-01,  1.1D+00,  1.8D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.987874  1 C  s                 24     -1.385325  5 H  s          
-    22     -1.347751  4 H  s                  9     -0.678162  1 C  pz         
-     7     -0.397797  1 C  px                20     -0.200839  3 H  s          
-    30      0.174747  6 Cl s          
+    20      4.399876  3 H  s                  6     -3.474585  1 C  s          
+    24     -1.743115  5 H  s                 34      1.140400  6 Cl s          
+    36      0.732494  6 Cl py                15     -0.605770  2 F  s          
+    37     -0.502178  6 Cl pz                 8     -0.465588  1 C  py         
+    35     -0.459833  6 Cl px                22     -0.251100  4 H  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.434922D-01
-              MO Center= -4.8D-01,  4.0D-01, -8.3D-01, r^2= 2.7D+00
+ Vector   22  Occ=0.000000D+00  E= 4.875305D-01
+              MO Center= -3.2D-01,  1.5D-01, -2.1D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.533904  4 H  s                 24     -1.499169  5 H  s          
-     7     -1.253205  1 C  px                 9      0.721972  1 C  pz         
-     3     -0.246669  1 C  px                 8     -0.162267  1 C  py         
+    34     23.449451  6 Cl s                  6    -15.496086  1 C  s          
+    36      7.119440  6 Cl py                20     -4.390829  3 H  s          
+    24     -4.289884  5 H  s                  8      2.559293  1 C  py         
+     9     -1.772049  1 C  pz                37     -1.375963  6 Cl pz         
+    22     -1.301028  4 H  s                 15     -0.535550  2 F  s          
 
- Vector   22  Occ=0.000000D+00  E= 4.574981D-01
-              MO Center=  3.2D-02,  1.3D+00,  3.2D-01, r^2= 2.1D+00
+ Vector   23  Occ=0.000000D+00  E= 5.527363D-01
+              MO Center= -2.2D-01,  2.6D-01,  8.7D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.117928  3 H  s                  6     -0.956202  1 C  s          
-     8     -0.928211  1 C  py                 9     -0.932326  1 C  pz         
-     7     -0.410629  1 C  px                24     -0.346132  5 H  s          
-    22     -0.339815  4 H  s                 17      0.247531  2 F  py         
-    15     -0.234927  2 F  s                  4     -0.179512  1 C  py         
+    34      8.670852  6 Cl s                 20     -6.207195  3 H  s          
+    36      2.916155  6 Cl py                 6     -2.544945  1 C  s          
+     8      2.433651  1 C  py                24     -1.397417  5 H  s          
+     9      1.225330  1 C  pz                37     -1.215351  6 Cl pz         
+    32     -0.584434  6 Cl py                33      0.540561  6 Cl pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.296699D-01
-              MO Center=  5.7D-01, -1.4D+00,  6.5D-01, r^2= 2.0D+00
+ Vector   24  Occ=0.000000D+00  E= 6.522875D-01
+              MO Center=  7.0D-02, -6.4D-02, -4.0D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.692902  6 Cl s                 34     -1.700968  6 Cl s          
-    32     -0.434588  6 Cl py                26     -0.380090  6 Cl s          
-    36      0.275160  6 Cl py                33      0.221968  6 Cl pz         
-     8     -0.217995  1 C  py                31      0.182528  6 Cl px         
+    34      7.833154  6 Cl s                  6     -3.824557  1 C  s          
+    20     -2.861882  3 H  s                  8      2.410921  1 C  py         
+    22     -2.025867  4 H  s                 37     -1.732520  6 Cl pz         
+     7      1.014158  1 C  px                36      0.581457  6 Cl py         
+    15      0.569692  2 F  s                 31     -0.557766  6 Cl px         
 
- Vector   24  Occ=0.000000D+00  E= 8.087838D-01
-              MO Center=  3.8D-01, -9.5D-01,  4.3D-01, r^2= 2.3D+00
+ Vector   25  Occ=0.000000D+00  E= 7.501990D-01
+              MO Center= -3.8D-01,  4.3D-01, -2.4D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.821399  6 Cl pz                37     -0.740079  6 Cl pz         
-    32      0.673722  6 Cl py                36     -0.651876  6 Cl py         
-    31      0.473862  6 Cl px                35     -0.423563  6 Cl px         
-    29     -0.237251  6 Cl pz                19      0.232877  3 H  s          
-     8     -0.227547  1 C  py                 9     -0.198207  1 C  pz         
+    34      7.703112  6 Cl s                  6     -3.693236  1 C  s          
+     7      3.584148  1 C  px                20     -3.554594  3 H  s          
+    36      2.499570  6 Cl py                22     -2.229960  4 H  s          
+    35     -1.403663  6 Cl px                24      1.132806  5 H  s          
+    37     -1.066832  6 Cl pz                 9     -0.958550  1 C  pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.101837D-01
-              MO Center=  3.7D-01, -9.5D-01,  4.1D-01, r^2= 2.3D+00
+ Vector   26  Occ=0.000000D+00  E= 7.934203D-01
+              MO Center= -5.2D-01,  9.2D-02, -2.9D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.973775  6 Cl px                35     -0.897552  6 Cl px         
-    33     -0.627811  6 Cl pz                37      0.577941  6 Cl pz         
-    27     -0.280904  6 Cl px                 7     -0.263042  1 C  px         
-    21      0.206836  4 H  s                 23     -0.191221  5 H  s          
-    29      0.181125  6 Cl pz                 9      0.169524  1 C  pz         
+    34      8.921295  6 Cl s                 24     -4.427606  5 H  s          
+     6     -3.373471  1 C  s                 20     -2.886592  3 H  s          
+     8      2.331481  1 C  py                35     -2.019144  6 Cl px         
+     9      1.960168  1 C  pz                22      1.535992  4 H  s          
+    36      1.507572  6 Cl py                31      0.830916  6 Cl px         
 
- Vector   26  Occ=0.000000D+00  E= 8.652782D-01
-              MO Center=  2.3D-01, -6.6D-01,  2.4D-01, r^2= 3.0D+00
+ Vector   27  Occ=0.000000D+00  E= 8.791301D-01
+              MO Center= -1.4D-01,  3.0D-01, -3.8D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.315436  6 Cl s                 36      1.253380  6 Cl py         
-     8      0.899829  1 C  py                30     -0.864876  6 Cl s          
-    32     -0.816370  6 Cl py                37     -0.734512  6 Cl pz         
-    35     -0.576347  6 Cl px                33      0.503381  6 Cl pz         
-    31      0.390784  6 Cl px                 9     -0.385806  1 C  pz         
+    34      3.744492  6 Cl s                 20     -3.157218  3 H  s          
+     9      2.256311  1 C  pz                 6     -1.938759  1 C  s          
+    22      1.239803  4 H  s                  8      1.226662  1 C  py         
+    31     -1.033281  6 Cl px                35      1.036395  6 Cl px         
+    37     -1.036748  6 Cl pz                36      1.027483  6 Cl py         
 
- Vector   27  Occ=0.000000D+00  E= 9.496980D-01
-              MO Center= -8.3D-02,  3.5D-01, -8.9D-02, r^2= 2.6D+00
+ Vector   28  Occ=0.000000D+00  E= 9.430728D-01
+              MO Center= -5.3D-01,  7.5D-01, -6.0D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.270063  1 C  px                 9     -0.716011  1 C  pz         
-     3     -0.656817  1 C  px                35     -0.564722  6 Cl px         
-    23      0.468669  5 H  s                 21     -0.465531  4 H  s          
-     5      0.368754  1 C  pz                31      0.362814  6 Cl px         
-    37      0.318929  6 Cl pz                33     -0.206209  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.656977D-01
-              MO Center= -1.9D-01,  1.6D-01, -3.3D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.222858  1 C  pz                 8      0.784758  1 C  py         
-     5     -0.639068  1 C  pz                 7      0.592600  1 C  px         
-    37     -0.477950  6 Cl pz                19     -0.469353  3 H  s          
-    36     -0.382793  6 Cl py                 4     -0.363270  1 C  py         
-     3     -0.315111  1 C  px                33      0.296952  6 Cl pz         
+    34     -7.392540  6 Cl s                  6      7.204351  1 C  s          
+     8     -3.189789  1 C  py                 9      2.858084  1 C  pz         
+    20      2.731302  3 H  s                 24     -2.353597  5 H  s          
+     7     -1.917715  1 C  px                30     -1.860201  6 Cl s          
+    22      1.816923  4 H  s                 36     -1.134977  6 Cl py         
 
 
  center of mass
  --------------
- x =   0.48941482 y =   0.67908842 z =   0.98480186
+ x =  -0.40774576 y =   0.56929420 z =  -0.06099203
 
  moments of inertia (a.u.)
  ------------------
-         833.741672531296          26.155317054776         -26.605668166219
-          26.155317054776         106.406622757383        -125.467021856143
-         -26.605668166219        -125.467021856143         775.318127938416
+          43.027105663700          -4.699834176059          -5.802980730065
+          -4.699834176059          34.196134578093          -6.687319275529
+          -5.802980730065          -6.687319275529          20.338020132461
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.69   1.99  0.37  1.51  1.23  1.58
-    2 F    9     9.85   1.98  0.42  2.47  1.58  3.39
-    3 H    1     0.69   0.44  0.25
-    4 H    1     0.72   0.47  0.25
-    5 H    1     0.72   0.47  0.25
-    6 Cl  17    17.33   2.00  1.96  5.91  1.10  2.97  0.90  2.49
+    1 C    6     5.71   2.05  0.65  3.94 -0.22 -0.71
+    2 F    9     8.06   1.99  0.64  3.53  1.08  0.81
+    3 H    1     0.71   0.94 -0.23
+    4 H    1     2.99   0.33  2.67
+    5 H    1     1.21   1.05  0.16
+    6 Cl  17    17.32   2.00  1.95  5.95  1.09  3.14  1.23  1.96
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -62080,19 +56846,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -1.133867      0.000000     15.231875
-     1   0 1 0     -3.616837      0.000000     23.670711
-     1   0 0 1     -2.823905      0.000000     31.049209
+     1   1 0 0     -1.257723      0.000000    -14.315756
+     1   0 1 0      0.056258      0.000000     20.773022
+     1   0 0 1      4.612529      0.000000     -3.261179
 
-     2   2 0 0    -19.803955      0.000000     22.786843
-     2   1 1 0     -2.358156      0.000000     -2.868241
-     2   1 0 1     -1.628463      0.000000     29.171446
-     2   0 2 0    -49.200882      0.000000    377.249613
-     2   0 1 1    -11.007967      0.000000     79.558873
-     2   0 0 2    -24.471642      0.000000     74.844650
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -22.548219      0.000000      9.864087
+     2   1 1 0     -0.950664      0.000000     -6.175477
+     2   1 0 1      5.060467      0.000000      2.772555
+     2   0 2 0    -20.570767      0.000000     20.001593
+     2   0 1 1      5.238518      0.000000      0.907080
+     2   0 0 2    -28.208316      0.000000     16.237203
 
                               NWChem Gradients Module
                               -----------------------
@@ -62109,46 +56872,67 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.451566   0.979859  -0.630902   -0.003830   0.010757  -0.008739
-   2 F       0.621052   5.619828   2.362598    0.001627   0.010903   0.004746
-   3 H       0.058971   2.497941   0.615418   -0.001928  -0.014965  -0.007270
-   4 H       0.490625   0.958531  -2.426968    0.000482  -0.001799   0.000637
-   5 H      -2.434266   0.578058  -0.772899    0.000730  -0.002376   0.000538
-   6 Cl      0.837439  -2.165966   0.950335    0.002919  -0.002520   0.010088
+   1 C      -0.570688   0.977194  -0.838251    1.608948 -17.272492  16.192303
+   2 F      -0.057746   1.045054   0.845775   -4.706639  -4.257778 -10.688976
+   3 H      -0.147842   1.528384  -0.022424   -0.917950  -3.727029   0.621152
+   4 H       0.609395   0.950922  -2.101728   -0.297459  -0.145974   0.385677
+   5 H      -1.557279   0.977827   0.405560    2.225347  -0.705254  -0.601503
+   6 Cl     -0.545658   0.120426  -0.242651    2.087753  26.108526  -5.908653
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
- neb: finished bead                     9
- neb: final energy  -595.65074208467149     
- neb: sum0a,sum0b,sum0,sum0_old=   2.4984858511895667E-002   2.7510212397567547E-002   2.7510212397567547E-002   2.4984858511895667E-002                    3 F   1.2500000000000002E-002
- neb: sum,sum0,sum0_old=   2.4984858511895667E-002   2.7510212397567547E-002   2.4984858511895667E-002
- neb: |<s|s>|,<g|s>=   1.5806599416666338E-002   2.4984858511895667E-002
- neb: taking fixed point step, running internal beads
- neb: running bead                     2
+ string: finished bead   6 energy=       -577.029880
+ string: running bead                     7
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.59389646    0.88993295   -0.80918047     2.000
+     2    0.54719331    1.48037800    1.61538524     1.720
+     3   -0.11997140    1.57431884    0.04602305     1.300
+     4    0.62030856    0.98850126   -2.18730592     1.300
+     5   -1.91234028    1.30400036   -0.05459632     1.300
+     6   -0.80729873   -0.48637702   -0.39749719     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     20,     0 )       0
+    3 (      0,     0 )       0
+    4 (     11,     0 )       0
+    5 (      9,     0 )       0
+    6 (     22,     0 )       0
+ number of -cosmo- surface points =       80
+ molecular surface =     71.244 angstrom**2
+ molecular volume  =     44.548 angstrom**3
+ G(cav/disp)       =      1.216 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -62157,31 +56941,899 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     136.3s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     136.3s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -590.1641238665  2.11D+00  1.05D+00    136.3
+                 2     -590.2618084767  1.09D+00  5.79D-01    136.4
+                 3     -590.2777353082  4.89D-01  2.82D-01    136.5
+                 4     -590.2811701267  1.83D-01  9.13D-02    136.6
+                 5     -590.2817016066  8.29D-03  4.40D-03    136.7
+                 6     -590.2817308555  1.17D-03  4.68D-04    136.9
+                 7     -590.2817313233  2.97D-04  1.22D-04    137.1
+                 8     -590.2817313434  7.67D-05  3.17D-05    137.4
+                 9     -590.2817313509  2.01D-05  8.28D-06    137.7
+                10     -590.2817313457  5.38D-06  2.18D-06    137.9
+                11     -590.2817313494  1.46D-06  5.70D-07    138.1
+                12     -590.2817313490  4.08D-07  1.80D-07    138.2
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -590.2817313490
+ (electrostatic) solvation energy =       590.2817313490 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -590.281731348969
+      One-electron energy =  -1195.793369938127
+      Two-electron energy =    412.889021105209
+ Nuclear repulsion energy =    184.787036064798
+             COSMO energy =      7.835581419151
+
+        Time for solution =      1.9s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.1629
+    2  -25.8832
+    3  -11.5161
+    4  -10.7126
+    5   -8.2084
+    6   -8.1272
+    7   -8.1243
+    8   -1.7730
+    9   -1.3682
+   10   -1.1272
+   11   -1.0045
+   12   -0.8173
+   13   -0.5437
+   14   -0.4893
+   15   -0.4512
+   16   -0.3780
+   17   -0.2181
+   18   -0.1025
+   19    0.2818
+   20    0.3087
+   21    0.4938
+   22    0.5670
+   23    0.6275
+   24    0.7754
+   25    0.8443
+   26    0.8791
+   27    0.9217
+   28    1.1233
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    9  Occ=2.000000D+00  E=-1.368177D+00
+              MO Center= -3.1D-01,  3.9D-01,  4.0D-02, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.544603  2 F  s                 26      0.356280  6 Cl s          
+     6     -0.331486  1 C  s                 30     -0.289527  6 Cl s          
+     4      0.188096  1 C  py                 1      0.177309  1 C  s          
+     3      0.173870  1 C  px                10     -0.160142  2 F  s          
+     2     -0.152016  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-1.127192D+00
+              MO Center= -2.1D-01,  2.4D-01, -4.6D-01, r^2= 7.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.343967  1 C  px                 5     -0.271688  1 C  pz         
+    31      0.247208  6 Cl px                 4     -0.234559  1 C  py         
+    23     -0.183810  5 H  s                 33     -0.182113  6 Cl pz         
+    26     -0.166933  6 Cl s                 27     -0.152347  6 Cl px         
+
+ Vector   11  Occ=2.000000D+00  E=-1.004520D+00
+              MO Center= -6.3D-02,  5.3D-01,  2.3D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.543447  1 C  s                 15     -0.521110  2 F  s          
+    34     -0.386445  6 Cl s                  3      0.315771  1 C  px         
+     5      0.305550  1 C  pz                20     -0.212293  3 H  s          
+    31      0.199141  6 Cl px                19      0.170936  3 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-8.172542D-01
+              MO Center= -2.0D-01,  3.1D-01, -1.5D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.765206  6 Cl s                  6     -0.479937  1 C  s          
+    30      0.285591  6 Cl s                 33      0.266369  6 Cl pz         
+    20     -0.251762  3 H  s                 26     -0.246741  6 Cl s          
+     5      0.219226  1 C  pz                19     -0.161380  3 H  s          
+    13     -0.160228  2 F  py                17     -0.159488  2 F  py         
+
+ Vector   13  Occ=2.000000D+00  E=-5.436658D-01
+              MO Center= -2.6D-01, -8.2D-02,  1.3D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -0.536476  6 Cl s                  6      0.501635  1 C  s          
+    32      0.370040  6 Cl py                17     -0.290763  2 F  py         
+    30     -0.273339  6 Cl s                 20     -0.263151  3 H  s          
+    13     -0.258445  2 F  py                28     -0.225974  6 Cl py         
+     4     -0.223182  1 C  py                36      0.223988  6 Cl py         
+
+ Vector   14  Occ=2.000000D+00  E=-4.893029D-01
+              MO Center=  2.6D-01,  7.5D-01,  7.6D-01, r^2= 6.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.571652  2 F  px                12      0.452693  2 F  px         
+    18     -0.233198  2 F  pz                34      0.196170  6 Cl s          
+    14     -0.192143  2 F  pz                22     -0.168348  4 H  s          
+
+ Vector   15  Occ=2.000000D+00  E=-4.512004D-01
+              MO Center= -9.7D-02,  4.6D-01, -3.2D-02, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.570749  6 Cl s                  4      0.467746  1 C  py         
+     8      0.333909  1 C  py                17     -0.293599  2 F  py         
+    13     -0.252560  2 F  py                32     -0.220359  6 Cl py         
+    33      0.203057  6 Cl pz                20     -0.194676  3 H  s          
+    22      0.181947  4 H  s                 28      0.179733  6 Cl py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.780220D-01
+              MO Center=  1.4D-01,  6.4D-01,  5.9D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -0.491713  6 Cl s                 18      0.470057  2 F  pz         
+    17      0.375967  2 F  py                14      0.348994  2 F  pz         
+     6      0.312657  1 C  s                 13      0.286039  2 F  py         
+     5      0.255941  1 C  pz                16      0.238383  2 F  px         
+    20      0.228065  3 H  s                 15     -0.214843  2 F  s          
+
+ Vector   17  Occ=2.000000D+00  E=-2.180860D-01
+              MO Center= -3.4D-01, -1.5D-01, -2.5D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.764937  6 Cl px                37     -0.486619  6 Cl pz         
+     7     -0.477577  1 C  px                31      0.413156  6 Cl px         
+    33     -0.336348  6 Cl pz                36     -0.317099  6 Cl py         
+     9      0.259032  1 C  pz                22     -0.241851  4 H  s          
+     3     -0.234195  1 C  px                 8      0.234444  1 C  py         
+
+ Vector   18  Occ=2.000000D+00  E=-1.024544D-01
+              MO Center= -2.8D-01,  5.2D-02, -2.7D-02, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.702804  6 Cl px                37      0.695734  6 Cl pz         
+     9     -0.583130  1 C  pz                 6     -0.578188  1 C  s          
+    20      0.512741  3 H  s                  7     -0.495291  1 C  px         
+    24      0.463000  5 H  s                 34     -0.396065  6 Cl s          
+    18     -0.354057  2 F  pz                 5     -0.348951  1 C  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 2.818115D-01
+              MO Center=  7.8D-02,  3.9D-01, -1.0D+00, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      2.197312  4 H  s                 24     -1.635426  5 H  s          
+     9      1.582993  1 C  pz                 7     -1.263882  1 C  px         
+    37     -0.621143  6 Cl pz                 6     -0.403780  1 C  s          
+    34      0.392037  6 Cl s                 20     -0.346988  3 H  s          
+    35      0.314280  6 Cl px                 8      0.245000  1 C  py         
+
+ Vector   20  Occ=0.000000D+00  E= 3.086827D-01
+              MO Center= -1.1D+00,  5.4D-01, -7.2D-02, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      3.533378  1 C  s                 24     -2.385548  5 H  s          
+    34     -1.723777  6 Cl s                  7     -1.085521  1 C  px         
+    37      0.700121  6 Cl pz                36     -0.690848  6 Cl py         
+    20      0.458788  3 H  s                  8     -0.240897  1 C  py         
+    22     -0.239217  4 H  s                  3     -0.163483  1 C  px         
+
+ Vector   21  Occ=0.000000D+00  E= 4.937900D-01
+              MO Center= -5.9D-01, -2.1D-01, -4.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34    -10.255179  6 Cl s                  6      9.828406  1 C  s          
+    36     -4.396704  6 Cl py                 8     -2.801637  1 C  py         
+    24      1.613723  5 H  s                  9      1.239232  1 C  pz         
+    37      1.139449  6 Cl pz                20     -0.733603  3 H  s          
+    22      0.630614  4 H  s                 35     -0.603799  6 Cl px         
+
+ Vector   22  Occ=0.000000D+00  E= 5.669694D-01
+              MO Center= -3.1D-02,  8.9D-01,  7.3D-02, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      5.717144  3 H  s                 34     -3.701283  6 Cl s          
+    36     -1.991523  6 Cl py                 6     -1.682073  1 C  s          
+     9     -1.509992  1 C  pz                 8     -1.421711  1 C  py         
+     7     -0.884380  1 C  px                37      0.784560  6 Cl pz         
+    15     -0.652875  2 F  s                 22      0.441846  4 H  s          
+
+ Vector   23  Occ=0.000000D+00  E= 6.275085D-01
+              MO Center= -3.4D-01,  2.8D-01, -4.4D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.564005  1 C  s                 20     -1.317899  3 H  s          
+    36     -1.170007  6 Cl py                34     -1.051724  6 Cl s          
+    15      0.887758  2 F  s                  9     -0.635706  1 C  pz         
+    24      0.575216  5 H  s                 31      0.475526  6 Cl px         
+     7     -0.439436  1 C  px                33      0.387560  6 Cl pz         
+
+ Vector   24  Occ=0.000000D+00  E= 7.753738D-01
+              MO Center= -2.1D-01,  6.4D-02, -2.3D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      3.378448  3 H  s                  8     -2.314199  1 C  py         
+     9     -1.644210  1 C  pz                30     -1.454128  6 Cl s          
+     6     -1.015589  1 C  s                 37      0.820250  6 Cl pz         
+    22     -0.611809  4 H  s                  7     -0.568546  1 C  px         
+    34     -0.571340  6 Cl s                 15     -0.475838  2 F  s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.442812D-01
+              MO Center= -1.5D-01, -8.2D-02, -7.4D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      7.049980  6 Cl s                  8      3.381443  1 C  py         
+    20     -3.317379  3 H  s                  6     -2.702928  1 C  s          
+     7      2.069879  1 C  px                37     -1.765817  6 Cl pz         
+    22     -1.670802  4 H  s                 36      1.464313  6 Cl py         
+    32      0.677356  6 Cl py                 9      0.606677  1 C  pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.790525D-01
+              MO Center= -2.4D-01,  3.5D-01, -9.7D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      9.678617  6 Cl s                 20     -5.674060  3 H  s          
+     6     -4.862489  1 C  s                  8      4.346568  1 C  py         
+    36      3.044549  6 Cl py                 7      1.466713  1 C  px         
+    33     -0.946868  6 Cl pz                35      0.567199  6 Cl px         
+    15      0.448488  2 F  s                 32      0.314789  6 Cl py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.217467D-01
+              MO Center= -7.8D-01, -4.3D-02, -1.9D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      2.879740  6 Cl s                 24     -2.257558  5 H  s          
+    35     -1.467943  6 Cl px                 9      1.338581  1 C  pz         
+    31      1.094672  6 Cl px                36      1.073960  6 Cl py         
+     8      0.898155  1 C  py                30     -0.737412  6 Cl s          
+    20     -0.723435  3 H  s                 22      0.673377  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.123320D+00
+              MO Center= -3.1D-01,  4.5D-01, -4.4D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     -3.453223  1 C  pz                 7      3.268493  1 C  px         
+    24      3.169249  5 H  s                 22     -2.382734  4 H  s          
+    34     -1.420438  6 Cl s                  8     -1.020161  1 C  py         
+     6     -0.962168  1 C  s                 20      0.951503  3 H  s          
+     3     -0.852873  1 C  px                30      0.789759  6 Cl s          
+
+
+ center of mass
+ --------------
+ x =  -0.38243286 y =   0.37241299 z =   0.07053829
+
+ moments of inertia (a.u.)
+ ------------------
+         122.481249660332         -30.518227501686         -34.374861152474
+         -30.518227501686          94.150938143969         -39.561516921758
+         -34.374861152474         -39.561516921758          81.748489131201
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.55   2.01  0.55  3.45  0.44  0.10
+    2 F    9     9.72   1.99  0.43  2.60  1.55  3.16
+    3 H    1     0.83   0.60  0.23
+    4 H    1     0.80   0.46  0.33
+    5 H    1     0.86   0.56  0.30
+    6 Cl  17    17.25   2.00  1.97  5.93  1.02  3.08  1.17  2.08
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.056260      0.000000    -13.774720
+     1   0 1 0      0.403136      0.000000     14.261411
+     1   0 0 1     -0.989629      0.000000      0.730053
+
+     2   2 0 0    -19.099733      0.000000     19.946715
+     2   1 1 0     -2.307699      0.000000      8.724995
+     2   1 0 1     -1.625798      0.000000     15.036132
+     2   0 2 0    -23.144723      0.000000     33.653151
+     2   0 1 1     -1.575509      0.000000     18.327505
+     2   0 0 2    -21.005103      0.000000     34.889338
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.593896   0.889933  -0.809180   -0.722118  -7.715238   3.880098
+   2 F       0.547193   1.480378   1.615385   -0.531743  -0.331275  -1.057981
+   3 H      -0.119971   1.574319   0.046023   -0.507024  -0.965347  -0.535579
+   4 H       0.620309   0.988501  -2.187306   -0.044390  -0.164451   0.096679
+   5 H      -1.912340   1.304000  -0.054596    0.343915  -0.414765  -0.034308
+   6 Cl     -0.807299  -0.486377  -0.397497    1.461360   9.591077  -2.348911
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   7 energy=       -590.281731
+ string: running bead                     8
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.28979280    2.21550679   -0.07130892     2.000
-     2   -0.48870610    4.96707001    0.28162211     1.720
-     3    0.73818086    1.82373367    1.57275909     1.300
-     4    0.74067075    1.68014276   -1.75883414     1.300
-     5   -2.10656299    1.27178498   -0.08426077     1.300
-     6    0.52846679   -3.48998678    0.15760358     2.050
+     1   -0.59484242    0.88945482   -0.80925893     2.000
+     2    1.13092754    1.68718132    2.53557604     1.720
+     3    0.04574868    1.46940749    0.33882999     1.300
+     4    0.62780954    1.00599306   -2.24374004     1.300
+     5   -2.10943920    1.50234031   -0.39530614     1.300
+     6   -1.03931055   -1.21298847   -0.50807914     2.050
  number of segments per atom =         32
- number of   points per atom =        640
+ number of   points per atom =         32
  atom (   nspa,  nppa )
  ----------------------
-    1 (     20,   175 )     175
-    2 (     24,   361 )     361
-    3 (      9,   134 )     134
-    4 (     10,   142 )     142
-    5 (     14,   135 )     135
-    6 (     28,   508 )     508
- number of -cosmo- surface points =      105
- molecular surface =     90.271 angstrom**2
- molecular volume  =     55.740 angstrom**3
- G(cav/disp)       =      1.311 kcal/mol
+    1 (     19,     0 )       0
+    2 (     23,     0 )       0
+    3 (      1,     0 )       0
+    4 (     11,     0 )       0
+    5 (     10,     0 )       0
+    6 (     24,     0 )       0
+ number of -cosmo- surface points =       88
+ molecular surface =     83.362 angstrom**2
+ molecular volume  =     51.724 angstrom**3
+ G(cav/disp)       =      1.277 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     138.4s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     138.4s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -594.6404108883  7.51D-01  2.59D-01    138.4
+                 2     -594.6616000023  1.22D-01  3.23D-02    138.5
+                 3     -594.6631457236  7.15D-03  3.24D-03    138.6
+                 4     -594.6631557253  2.29D-04  7.46D-05    138.7
+                 5     -594.6631557346  1.86D-05  6.06D-06    139.0
+                 6     -594.6631557363  1.70D-06  5.34D-07    139.1
+                 7     -594.6631557514  1.73D-07  5.75D-08    139.2
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -594.6631557514
+ (electrostatic) solvation energy =       594.6631557514 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -594.663155751420
+      One-electron energy =  -1097.966985000844
+      Two-electron energy =    366.365979158266
+ Nuclear repulsion energy =    129.626430683922
+             COSMO energy =      7.311419407236
+
+        Time for solution =      0.8s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0429
+    2  -25.8163
+    3  -11.0679
+    4  -10.4819
+    5   -7.9515
+    6   -7.9334
+    7   -7.9323
+    8   -1.4268
+    9   -1.2700
+   10   -0.8739
+   11   -0.7884
+   12   -0.7265
+   13   -0.5956
+   14   -0.3950
+   15   -0.3647
+   16   -0.3568
+   17   -0.3397
+   18   -0.2540
+   19    0.3243
+   20    0.3491
+   21    0.4472
+   22    0.6180
+   23    0.6708
+   24    0.7965
+   25    0.8317
+   26    0.8638
+   27    0.9141
+   28    1.1198
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.426832D+00
+              MO Center= -4.1D-01, -6.0D-03, -2.5D-01, r^2= 7.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.428241  6 Cl s                  6      0.381111  1 C  s          
+    26     -0.346692  6 Cl s                 32      0.204312  6 Cl py         
+     1     -0.188256  1 C  s                  2      0.187977  1 C  s          
+     4     -0.179569  1 C  py         
+
+ Vector    9  Occ=2.000000D+00  E=-1.270006D+00
+              MO Center=  5.1D-01,  8.3D-01,  1.2D+00, r^2= 7.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.779545  2 F  s                 10     -0.242883  2 F  s          
+    11      0.222132  2 F  s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.738552D-01
+              MO Center= -3.6D-01,  2.6D-01, -1.5D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.550124  1 C  s                 34     -0.471783  6 Cl s          
+    30     -0.334070  6 Cl s                 26      0.255773  6 Cl s          
+     4      0.203255  1 C  py                19      0.199658  3 H  s          
+     5      0.194229  1 C  pz                15     -0.173838  2 F  s          
+     9      0.162090  1 C  pz                23      0.157170  5 H  s          
+
+ Vector   11  Occ=2.000000D+00  E=-7.883882D-01
+              MO Center= -2.9D-01,  2.3D-01, -4.6D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.350296  1 C  px                31      0.289845  6 Cl px         
+     7      0.262890  1 C  px                 6      0.206739  1 C  s          
+    21      0.173409  4 H  s                 34     -0.159362  6 Cl s          
+    23     -0.150714  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-7.265474D-01
+              MO Center= -3.5D-01,  2.9D-02, -2.8D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.380777  6 Cl s                  5      0.303755  1 C  pz         
+    33      0.296771  6 Cl pz                 9      0.269693  1 C  pz         
+    30      0.165888  6 Cl s                  3      0.164527  1 C  px         
+
+ Vector   13  Occ=2.000000D+00  E=-5.955590D-01
+              MO Center= -5.1D-01, -2.9D-01, -4.1D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.516225  6 Cl s                 32     -0.457079  6 Cl py         
+     4      0.362677  1 C  py                28      0.229893  6 Cl py         
+     8      0.201346  1 C  py                31     -0.166995  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-3.950277D-01
+              MO Center=  1.7D-01,  4.0D-01,  6.4D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.383008  2 F  pz                37      0.339993  6 Cl pz         
+    33      0.329509  6 Cl pz                14      0.323193  2 F  pz         
+    20     -0.292096  3 H  s                 17     -0.231284  2 F  py         
+    13     -0.187649  2 F  py                 6      0.186499  1 C  s          
+
+ Vector   15  Occ=2.000000D+00  E=-3.646526D-01
+              MO Center=  5.4D-01,  8.2D-01,  1.3D+00, r^2= 7.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.546910  2 F  px                12      0.432910  2 F  px         
+    18     -0.263825  2 F  pz                14     -0.207428  2 F  pz         
+     7      0.162863  1 C  px                17     -0.153460  2 F  py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.567993D-01
+              MO Center=  5.1D-01,  8.0D-01,  1.2D+00, r^2= 9.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.552597  2 F  py                13      0.435452  2 F  py         
+    16      0.247146  2 F  px                12      0.192685  2 F  px         
+    18      0.152177  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.396670D-01
+              MO Center= -4.0D-01, -2.6D-01, -2.3D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.500063  6 Cl px                31      0.423136  6 Cl px         
+    37     -0.297353  6 Cl pz                33     -0.277379  6 Cl pz         
+    22     -0.217633  4 H  s                 24      0.207675  5 H  s          
+    27     -0.189428  6 Cl px                 7     -0.178333  1 C  px         
+     3     -0.172635  1 C  px                23      0.164883  5 H  s          
+
+ Vector   18  Occ=2.000000D+00  E=-2.539852D-01
+              MO Center= -8.8D-02,  2.1D-01,  2.7D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.431859  1 C  s                 37     -0.422109  6 Cl pz         
+     9      0.418466  1 C  pz                18      0.378149  2 F  pz         
+    35     -0.327480  6 Cl px                14      0.297372  2 F  pz         
+    33     -0.290267  6 Cl pz                20     -0.284512  3 H  s          
+     7      0.266616  1 C  px                 5      0.263477  1 C  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 3.243059D-01
+              MO Center= -1.8D-01,  3.4D-01, -8.3D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.718160  1 C  s                 22     -1.525323  4 H  s          
+    24     -1.081854  5 H  s                 34     -1.004067  6 Cl s          
+     9     -0.794880  1 C  pz                36     -0.693625  6 Cl py         
+    37      0.452267  6 Cl pz                20      0.250189  3 H  s          
+    30      0.182102  6 Cl s                  7     -0.177011  1 C  px         
+
+ Vector   20  Occ=0.000000D+00  E= 3.491161D-01
+              MO Center= -7.9D-01,  6.0D-01, -6.1D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      2.363074  5 H  s                  7      1.760939  1 C  px         
+    22     -1.755337  4 H  s                  6     -1.266578  1 C  s          
+     9     -1.163921  1 C  pz                34      0.533883  6 Cl s          
+    36      0.474491  6 Cl py                35     -0.304996  6 Cl px         
+    20      0.241973  3 H  s                  3      0.227479  1 C  px         
+
+ Vector   21  Occ=0.000000D+00  E= 4.472191D-01
+              MO Center= -6.1D-01, -6.3D-01, -2.7D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      3.967115  6 Cl s                  6     -3.586718  1 C  s          
+    36      2.765938  6 Cl py                 8      1.975367  1 C  py         
+    24     -1.082763  5 H  s                 35      0.705222  6 Cl px         
+     9     -0.682073  1 C  pz                20      0.643709  3 H  s          
+    22     -0.442282  4 H  s                 37     -0.283840  6 Cl pz         
+
+ Vector   22  Occ=0.000000D+00  E= 6.180167D-01
+              MO Center= -9.3D-02,  6.5D-01,  4.1D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      3.945248  3 H  s                  6     -2.557977  1 C  s          
+     9     -1.511145  1 C  pz                36     -0.990618  6 Cl py         
+     7     -0.873225  1 C  px                34     -0.772306  6 Cl s          
+    15     -0.669105  2 F  s                 37      0.517501  6 Cl pz         
+     8     -0.454393  1 C  py                32      0.419947  6 Cl py         
+
+ Vector   23  Occ=0.000000D+00  E= 6.708304D-01
+              MO Center= -3.3D-01,  3.3D-01, -3.9D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.338019  3 H  s                  8     -1.811245  1 C  py         
+    30     -1.342361  6 Cl s                  9     -1.056162  1 C  pz         
+     7     -0.989804  1 C  px                24     -0.422267  5 H  s          
+    37      0.370792  6 Cl pz                36     -0.358374  6 Cl py         
+    15     -0.348089  2 F  s                  6     -0.345196  1 C  s          
+
+ Vector   24  Occ=0.000000D+00  E= 7.964534D-01
+              MO Center= -7.1D-01, -5.2D-01, -6.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.383036  6 Cl s                 37     -0.880578  6 Cl pz         
+     8      0.811032  1 C  py                33      0.805225  6 Cl pz         
+    31      0.653944  6 Cl px                20     -0.574800  3 H  s          
+    30     -0.520278  6 Cl s                 35     -0.508768  6 Cl px         
+    24     -0.364621  5 H  s                 32      0.306294  6 Cl py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.316593D-01
+              MO Center= -2.1D-01, -6.5D-01, -5.0D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.278001  6 Cl s                 35      1.049486  6 Cl px         
+    31     -0.903126  6 Cl px                20     -0.805698  3 H  s          
+    22     -0.789409  4 H  s                 37     -0.760668  6 Cl pz         
+     8      0.721833  1 C  py                 7      0.599116  1 C  px         
+    24      0.594422  5 H  s                 32      0.530843  6 Cl py         
+
+ Vector   26  Occ=0.000000D+00  E= 8.638296D-01
+              MO Center= -7.9D-01, -1.3D-01, -2.3D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      3.624277  6 Cl s                 20     -2.189274  3 H  s          
+     8      1.913876  1 C  py                 7      1.276733  1 C  px         
+    36      1.109235  6 Cl py                30     -1.015349  6 Cl s          
+     9      0.959308  1 C  pz                24     -0.654833  5 H  s          
+    33     -0.535400  6 Cl pz                32      0.492655  6 Cl py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.141439D-01
+              MO Center= -1.3D-01,  4.3D-01, -8.3D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.752917  3 H  s                 34     -1.476423  6 Cl s          
+     8     -1.139637  1 C  py                37     -0.665152  6 Cl pz         
+    35     -0.653959  6 Cl px                15     -0.598458  2 F  s          
+    33      0.519898  6 Cl pz                 6     -0.426868  1 C  s          
+    19     -0.404387  3 H  s                 36     -0.365160  6 Cl py         
+
+ Vector   28  Occ=0.000000D+00  E= 1.119835D+00
+              MO Center= -1.8D-01,  4.5D-01, -1.5D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      2.303949  1 C  px                 9     -2.052310  1 C  pz         
+    24      1.603128  5 H  s                 22     -1.232625  4 H  s          
+     8     -0.683783  1 C  py                 3     -0.590004  1 C  px         
+     5      0.565769  1 C  pz                21     -0.523235  4 H  s          
+     6     -0.387640  1 C  s                 23      0.346924  5 H  s          
+
+
+ center of mass
+ --------------
+ x =  -0.33979795 y =   0.06260636 z =   0.26634916
+
+ moments of inertia (a.u.)
+ ------------------
+         259.707336778862         -72.963722915139         -84.401221071717
+         -72.963722915139         202.717089793328         -90.666179333667
+         -84.401221071717         -90.666179333667         183.460577977687
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     7.13   1.99  0.46  2.41  0.93  1.34
+    2 F    9     9.82   1.98  0.42  2.50  1.55  3.37
+    3 H    1     0.55   0.56 -0.01
+    4 H    1     0.77   0.50  0.27
+    5 H    1     0.78   0.56  0.22
+    6 Cl  17    16.95   2.00  1.96  5.91  1.11  3.27  0.95  1.75
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.619824      0.000000    -12.494867
+     1   0 1 0     -0.567609      0.000000      3.878298
+     1   0 0 1     -1.918269      0.000000      7.027069
+
+     2   2 0 0    -19.846703      0.000000     36.842799
+     2   1 1 0     -2.638344      0.000000     32.959325
+     2   1 0 1     -3.232262      0.000000     37.113882
+     2   0 2 0    -23.240691      0.000000     60.807011
+     2   0 1 1     -3.458013      0.000000     42.306802
+     2   0 0 2    -24.520249      0.000000     71.485610
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.594842   0.889455  -0.809259   -0.147961  -1.219306   0.701117
+   2 F       1.130928   1.687181   2.535576   -0.058873  -0.017481  -0.128343
+   3 H       0.045749   1.469407   0.338830   -0.292881  -0.282344  -0.414051
+   4 H       0.627810   1.005993  -2.243740   -0.027524  -0.091037   0.072452
+   5 H      -2.109439   1.502340  -0.395306    0.191582  -0.216720   0.020000
+   6 Cl     -1.039311  -1.212988  -0.508079    0.335658   1.826887  -0.251175
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   8 energy=       -594.663156
+ string: running bead                     9
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.59520827    0.88935351   -0.80933393     2.000
+     2    1.65416412    1.86135458    3.49764528     1.720
+     3    0.19864879    1.35563260    0.66455513     1.300
+     4    0.63009510    1.02442147   -2.32266093     1.300
+     5   -2.25044901    1.69058956   -0.72854740     1.300
+     6   -1.28359754   -1.93400885   -0.62012757     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     21,     0 )       0
+    2 (     29,     0 )       0
+    3 (      4,     0 )       0
+    4 (     12,     0 )       0
+    5 (     12,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      104
+ molecular surface =     97.416 angstrom**2
+ molecular volume  =     60.348 angstrom**3
+ G(cav/disp)       =      1.347 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
  ...... end of -cosmo- initialization ......
 
 
@@ -62238,284 +57890,281 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 105
-rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 105
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.808D+04 #integrals = 1.677D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.7543115143  6.50D-04  1.77D-04    136.9
-                 2     -595.7543116388  4.82D-06  1.60D-06    136.9
-                 3     -595.7543117126  1.15D-06  3.42D-07    137.0
-                 4     -595.7543114708  1.49D-06  4.94D-07    137.0
-                 5     -595.7543115875  7.12D-07  2.58D-07    137.1
+                 1     -595.5191154042  3.53D-01  1.01D-01    139.5
+                 2     -595.5291427577  8.71D-02  2.99D-02    139.6
+                 3     -595.5294767809  4.69D-03  2.13D-03    139.7
+                 4     -595.5294801422  1.05D-04  3.22D-05    139.8
+                 5     -595.5294801446  1.24D-05  4.46D-06    140.0
+                 6     -595.5294801464  1.80D-06  6.95D-07    140.1
+                 7     -595.5294801570  2.76D-07  1.09D-07    140.2
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7543115875
- (electrostatic) solvation energy =       595.7543115875 (******** kcal/mol)
+                 sol phase energy =      -595.5294801570
+ (electrostatic) solvation energy =       595.5294801570 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.754311587490
-      One-electron energy =  -1001.659692380858
-      Two-electron energy =    318.308982378114
- Nuclear repulsion energy =     81.072013035711
-             COSMO energy =      6.524385379544
+         Total SCF energy =   -595.529480156976
+      One-electron energy =  -1040.320061930163
+      Two-electron energy =    337.828171406620
+ Nuclear repulsion energy =    100.056751691224
+             COSMO energy =      6.905658675343
 
-        Time for solution =      0.4s
+        Time for solution =      0.8s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9727
-    2  -26.0989
-    3  -11.2221
-    4  -10.3617
-    5   -7.8245
-    6   -7.8245
-    7   -7.8245
-    8   -1.5158
-    9   -0.9485
-   10   -0.9267
-   11   -0.6552
-   12   -0.6419
-   13   -0.6023
-   14   -0.5083
-   15   -0.5081
-   16   -0.3629
-   17   -0.3627
-   18   -0.3595
-   19    0.3004
-   20    0.3284
-   21    0.3639
-   22    0.3811
-   23    0.7404
-   24    0.8681
-   25    0.8701
-   26    0.8764
-   27    0.9491
-   28    0.9589
+    1 -104.0677
+    2  -25.8065
+    3  -11.1261
+    4  -10.4742
+    5   -7.9392
+    6   -7.9329
+    7   -7.9328
+    8   -1.2388
+    9   -1.2164
+   10   -0.8902
+   11   -0.6664
+   12   -0.6418
+   13   -0.5549
+   14   -0.4175
+   15   -0.4155
+   16   -0.3450
+   17   -0.3448
+   18   -0.3212
+   19    0.3061
+   20    0.3470
+   21    0.3655
+   22    0.5459
+   23    0.7677
+   24    0.7801
+   25    0.8192
+   26    0.8223
+   27    0.9043
+   28    0.9859
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    9  Occ=2.000000D+00  E=-9.485291D-01
-              MO Center=  1.4D-01, -8.5D-01,  5.3D-02, r^2= 3.0D+00
+ Vector    8  Occ=2.000000D+00  E=-1.238799D+00
+              MO Center=  7.2D-01,  8.5D-01,  1.6D+00, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.455648  6 Cl s                 30      0.452834  6 Cl s          
-    26     -0.378615  6 Cl s                  6      0.321715  1 C  s          
+    15      0.775580  2 F  s                 10     -0.237846  2 F  s          
+    11      0.215764  2 F  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.267301D-01
-              MO Center= -2.5D-04,  2.1D-01,  2.7D-02, r^2= 3.3D+00
+ Vector    9  Occ=2.000000D+00  E=-1.216415D+00
+              MO Center= -3.9D-01, -2.4D-01, -1.2D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.480992  1 C  s                 34     -0.334941  6 Cl s          
-    30     -0.319421  6 Cl s                 26      0.270233  6 Cl s          
-    15     -0.221214  2 F  s                  2      0.175613  1 C  s          
-     1     -0.165959  1 C  s          
+    30      0.445463  6 Cl s                  6      0.429061  1 C  s          
+    26     -0.345455  6 Cl s                 15     -0.268169  2 F  s          
+    34      0.232534  6 Cl s          
 
- Vector   11  Occ=2.000000D+00  E=-6.551934D-01
-              MO Center= -1.9D-01,  1.8D+00,  7.2D-02, r^2= 1.4D+00
+ Vector   10  Occ=2.000000D+00  E=-8.902312D-01
+              MO Center= -4.5D-01, -1.7D-02, -3.3D-01, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.311195  2 F  pz                14      0.288461  2 F  pz         
-     5      0.242715  1 C  pz                 9      0.215135  1 C  pz         
-    16      0.204200  2 F  px                12      0.188531  2 F  px         
-    19      0.153388  3 H  s          
+     6      0.583041  1 C  s                 34     -0.458520  6 Cl s          
+    30     -0.360624  6 Cl s                 26      0.288271  6 Cl s          
+     1     -0.165920  1 C  s                  2      0.154739  1 C  s          
 
- Vector   12  Occ=2.000000D+00  E=-6.419384D-01
-              MO Center= -2.4D-01,  1.9D+00, -6.0D-03, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-6.663981D-01
+              MO Center= -3.8D-01,  2.9D-01, -5.5D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.352921  2 F  px                12      0.326273  2 F  px         
-     7      0.230908  1 C  px                 3      0.226209  1 C  px         
-    18     -0.209788  2 F  pz                14     -0.193918  2 F  pz         
+     3      0.315144  1 C  px                 7      0.268239  1 C  px         
+    31      0.211061  6 Cl px                21      0.196719  4 H  s          
+    23     -0.194315  5 H  s                  5     -0.158628  1 C  pz         
 
- Vector   13  Occ=2.000000D+00  E=-6.022542D-01
-              MO Center= -2.1D-01,  2.2D+00,  1.2D-01, r^2= 1.3D+00
+ Vector   12  Occ=2.000000D+00  E=-6.417876D-01
+              MO Center= -3.1D-01,  2.1D-01, -2.5D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.463344  2 F  py                13      0.389585  2 F  py         
-     4     -0.256212  1 C  py                18      0.186633  2 F  pz         
-    14      0.162489  2 F  pz                 8     -0.155800  1 C  py         
+     5      0.323410  1 C  pz                 9      0.290531  1 C  pz         
+    33      0.234595  6 Cl pz                19      0.213948  3 H  s          
+     3      0.179670  1 C  px                 7      0.152312  1 C  px         
 
- Vector   14  Occ=2.000000D+00  E=-5.083137D-01
-              MO Center= -2.9D-01,  1.7D+00,  1.4D-01, r^2= 1.6D+00
+ Vector   13  Occ=2.000000D+00  E=-5.548643D-01
+              MO Center= -5.7D-01, -4.9D-01, -4.2D-01, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.430520  2 F  px                12      0.363425  2 F  px         
-     3     -0.280944  1 C  px                24      0.215706  5 H  s          
-    23      0.197869  5 H  s                 19     -0.173609  3 H  s          
-    20     -0.154656  3 H  s          
+    32      0.477431  6 Cl py                34     -0.336642  6 Cl s          
+     4     -0.309861  1 C  py                 8     -0.252077  1 C  py         
+    28     -0.220393  6 Cl py                36      0.215870  6 Cl py         
 
- Vector   15  Occ=2.000000D+00  E=-5.080652D-01
-              MO Center= -8.7D-02,  1.7D+00, -4.4D-02, r^2= 1.6D+00
+ Vector   14  Occ=2.000000D+00  E=-4.174613D-01
+              MO Center= -5.4D-01, -7.1D-01, -3.5D-01, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.416171  2 F  pz                14      0.351749  2 F  pz         
-     5     -0.278148  1 C  pz                22      0.230023  4 H  s          
-    21      0.210247  4 H  s          
+    33      0.460058  6 Cl pz                37      0.432144  6 Cl pz         
+    31     -0.308102  6 Cl px                35     -0.290481  6 Cl px         
+    29     -0.210666  6 Cl pz                22      0.177274  4 H  s          
 
- Vector   16  Occ=2.000000D+00  E=-3.629339D-01
-              MO Center=  2.8D-01, -1.8D+00,  8.3D-02, r^2= 1.3D+00
+ Vector   15  Occ=2.000000D+00  E=-4.154665D-01
+              MO Center= -5.3D-01, -5.9D-01, -1.5D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.580693  6 Cl pz                33      0.549829  6 Cl pz         
-    29     -0.263168  6 Cl pz         
+    31      0.442717  6 Cl px                35      0.420438  6 Cl px         
+    33      0.290342  6 Cl pz                37      0.271192  6 Cl pz         
+    27     -0.202818  6 Cl px                20     -0.168454  3 H  s          
+    24      0.157712  5 H  s          
 
- Vector   17  Occ=2.000000D+00  E=-3.627474D-01
-              MO Center=  2.8D-01, -1.8D+00,  8.3D-02, r^2= 1.3D+00
+ Vector   16  Occ=2.000000D+00  E=-3.449585D-01
+              MO Center=  8.7D-01,  9.8D-01,  1.8D+00, r^2= 4.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.579469  6 Cl px                31      0.549038  6 Cl px         
-    27     -0.262749  6 Cl px         
+    16      0.576554  2 F  px                12      0.456042  2 F  px         
+    18     -0.268783  2 F  pz                14     -0.212467  2 F  pz         
 
- Vector   18  Occ=2.000000D+00  E=-3.595226D-01
-              MO Center=  2.7D-01, -1.8D+00,  8.4D-02, r^2= 1.4D+00
+ Vector   17  Occ=2.000000D+00  E=-3.448005D-01
+              MO Center=  8.7D-01,  9.8D-01,  1.8D+00, r^2= 4.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.575323  6 Cl py                32      0.552016  6 Cl py         
-    28     -0.263420  6 Cl py         
+    17      0.633445  2 F  py                13      0.500987  2 F  py         
 
- Vector   19  Occ=0.000000D+00  E= 3.004158D-01
-              MO Center= -6.4D-02,  1.1D+00,  1.0D-01, r^2= 2.6D+00
+ Vector   18  Occ=2.000000D+00  E=-3.212119D-01
+              MO Center=  6.7D-01,  8.3D-01,  1.5D+00, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.566060  1 C  s                 20     -1.162338  3 H  s          
-     8     -0.944197  1 C  py                24     -0.777505  5 H  s          
-    22     -0.771264  4 H  s                 15      0.357178  2 F  s          
-     4     -0.263490  1 C  py                17     -0.250844  2 F  py         
-     7      0.235540  1 C  px                 9      0.172234  1 C  pz         
+    18      0.508266  2 F  pz                14      0.419530  2 F  pz         
+     6      0.376242  1 C  s                 20     -0.365366  3 H  s          
+     9      0.271250  1 C  pz                16      0.245481  2 F  px         
+    12      0.202864  2 F  px                 5      0.156362  1 C  pz         
+    37     -0.152476  6 Cl pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.284161D-01
-              MO Center= -3.0D-01,  9.8D-01, -4.1D-01, r^2= 2.6D+00
+ Vector   19  Occ=0.000000D+00  E= 3.061078D-01
+              MO Center= -4.8D-01,  3.5D-02, -6.3D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.552179  1 C  s                 22     -1.075897  4 H  s          
-    24     -1.005132  5 H  s                  9     -0.585544  1 C  pz         
-    15     -0.382451  2 F  s                 17      0.366263  2 F  py         
-     7     -0.338288  1 C  px                 8      0.220164  1 C  py         
-    13      0.199142  2 F  py                30      0.198525  6 Cl s          
+     6      2.753361  1 C  s                 34     -1.220388  6 Cl s          
+    36     -1.166650  6 Cl py                22     -1.036443  4 H  s          
+    24     -0.977753  5 H  s                  8     -0.667227  1 C  py         
+     9     -0.375085  1 C  pz                 7     -0.328529  1 C  px         
+    35     -0.273173  6 Cl px                 1     -0.166725  1 C  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.639462D-01
-              MO Center= -3.8D-01,  7.9D-01, -4.3D-01, r^2= 2.7D+00
+ Vector   20  Occ=0.000000D+00  E= 3.470106D-01
+              MO Center= -2.3D-01,  1.2D-01, -6.8D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.507168  5 H  s                 22      1.441812  4 H  s          
-     7     -1.193932  1 C  px                 9      0.660554  1 C  pz         
-     3     -0.280359  1 C  px                 8     -0.167484  1 C  py         
-     5      0.156126  1 C  pz         
+    22      1.371418  4 H  s                  8     -1.245593  1 C  py         
+    36     -1.087847  6 Cl py                34     -1.014280  6 Cl s          
+     9      0.805074  1 C  pz                24      0.625968  5 H  s          
+     7     -0.344165  1 C  px                35     -0.257045  6 Cl px         
+     4     -0.251546  1 C  py                30     -0.231519  6 Cl s          
 
- Vector   22  Occ=0.000000D+00  E= 3.811050D-01
-              MO Center=  2.6D-01,  1.0D+00,  6.1D-01, r^2= 2.3D+00
+ Vector   21  Occ=0.000000D+00  E= 3.655363D-01
+              MO Center= -7.6D-01,  7.4D-01, -7.1D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.828319  3 H  s                  9     -1.132117  1 C  pz         
-     6     -0.739925  1 C  s                 22     -0.580255  4 H  s          
-     7     -0.572155  1 C  px                24     -0.538710  5 H  s          
-     8     -0.499614  1 C  py                15      0.376159  2 F  s          
-    17     -0.310966  2 F  py                 5     -0.233098  1 C  pz         
+    24      2.133953  5 H  s                  7      1.519965  1 C  px         
+    22     -1.436509  4 H  s                  8     -0.668515  1 C  py         
+     9     -0.664543  1 C  pz                 6     -0.353301  1 C  s          
+    35     -0.297939  6 Cl px                 3      0.217813  1 C  px         
 
- Vector   23  Occ=0.000000D+00  E= 7.403536D-01
-              MO Center=  2.6D-01, -1.7D+00,  7.2D-02, r^2= 2.8D+00
+ Vector   22  Occ=0.000000D+00  E= 5.458540D-01
+              MO Center= -3.3D-02,  4.5D-01,  2.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.742932  6 Cl s                 34     -1.603469  6 Cl s          
-    26     -0.417070  6 Cl s                  6     -0.386275  1 C  s          
-     4     -0.272473  1 C  py                 8      0.183845  1 C  py         
-    20      0.176032  3 H  s                 32     -0.161887  6 Cl py         
-    36      0.152707  6 Cl py         
+    20      2.833851  3 H  s                  6     -1.662780  1 C  s          
+     9     -1.498988  1 C  pz                 7     -0.886736  1 C  px         
+    30     -0.539825  6 Cl s                  8     -0.436584  1 C  py         
+    15     -0.379759  2 F  s                 34      0.338150  6 Cl s          
+    37      0.326016  6 Cl pz                18      0.300943  2 F  pz         
 
- Vector   24  Occ=0.000000D+00  E= 8.681100D-01
-              MO Center=  2.0D-01, -1.5D+00,  8.5D-02, r^2= 3.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.677192D-01
+              MO Center= -7.5D-01, -1.2D+00, -5.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.123680  6 Cl pz                37     -1.038372  6 Cl pz         
-     9     -0.558368  1 C  pz                29     -0.326606  6 Cl pz         
-    31     -0.273370  6 Cl px                21     -0.263042  4 H  s          
-    35      0.253223  6 Cl px                 5      0.180733  1 C  pz         
-    22     -0.171496  4 H  s                 19      0.166403  3 H  s          
+    34      2.192816  6 Cl s                 30     -1.671791  6 Cl s          
+    20     -0.797351  3 H  s                  8      0.656289  1 C  py         
+    32      0.549946  6 Cl py                26      0.339146  6 Cl s          
+     7      0.295514  1 C  px                 9      0.274226  1 C  pz         
+    24     -0.260245  5 H  s                 37     -0.256310  6 Cl pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.700845D-01
-              MO Center=  2.5D-01, -1.5D+00,  5.2D-02, r^2= 2.9D+00
+ Vector   24  Occ=0.000000D+00  E= 7.800711D-01
+              MO Center= -5.1D-01, -2.2D-01, -4.1D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.127072  6 Cl px                35     -1.043331  6 Cl px         
-     7     -0.521213  1 C  px                27     -0.327432  6 Cl px         
-    33      0.278990  6 Cl pz                37     -0.258424  6 Cl pz         
-    23     -0.247964  5 H  s                  9     -0.182026  1 C  pz         
-    24     -0.176078  5 H  s                 19      0.172604  3 H  s          
+    36      1.347352  6 Cl py                34      1.020068  6 Cl s          
+    32     -0.897079  6 Cl py                30     -0.773812  6 Cl s          
+    20     -0.452763  3 H  s                  4      0.391875  1 C  py         
+    24     -0.357790  5 H  s                 22     -0.335348  4 H  s          
+     6     -0.292183  1 C  s                 35      0.256654  6 Cl px         
 
- Vector   26  Occ=0.000000D+00  E= 8.763615D-01
-              MO Center=  1.7D-01, -1.1D+00,  4.7D-02, r^2= 3.6D+00
+ Vector   25  Occ=0.000000D+00  E= 8.192326D-01
+              MO Center= -5.6D-01, -9.0D-01, -2.5D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.032659  6 Cl py                36     -0.920951  6 Cl py         
-     4     -0.500924  1 C  py                 8      0.408258  1 C  py         
-     6     -0.328235  1 C  s                 28     -0.302300  6 Cl py         
-    20      0.164856  3 H  s                 31     -0.157062  6 Cl px         
+    33      0.969724  6 Cl pz                37     -0.894356  6 Cl pz         
+    31      0.651238  6 Cl px                35     -0.640712  6 Cl px         
+    20      0.536892  3 H  s                 34     -0.420111  6 Cl s          
+     9     -0.316821  1 C  pz                30      0.289885  6 Cl s          
+    29     -0.276521  6 Cl pz                 7     -0.271630  1 C  px         
 
- Vector   27  Occ=0.000000D+00  E= 9.491433D-01
-              MO Center= -1.7D-01,  8.3D-01, -1.6D-01, r^2= 3.0D+00
+ Vector   26  Occ=0.000000D+00  E= 8.222780D-01
+              MO Center= -7.6D-01, -1.0D+00, -2.7D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.189738  1 C  pz                 7      0.753931  1 C  px         
-     5     -0.620104  1 C  pz                19     -0.504799  3 H  s          
-     3     -0.406388  1 C  px                33      0.379489  6 Cl pz         
-    37     -0.378106  6 Cl pz                23      0.286417  5 H  s          
-    21      0.242573  4 H  s                 31      0.225266  6 Cl px         
+    35     -1.031440  6 Cl px                31      0.996363  6 Cl px         
+    37      0.675920  6 Cl pz                33     -0.666240  6 Cl pz         
+    36      0.345219  6 Cl py                24     -0.305810  5 H  s          
+    27     -0.282315  6 Cl px                32     -0.261303  6 Cl py         
+    22      0.219460  4 H  s                 29      0.188925  6 Cl pz         
 
- Vector   28  Occ=0.000000D+00  E= 9.589282D-01
-              MO Center= -7.2D-02,  9.1D-01,  7.8D-02, r^2= 2.9D+00
+ Vector   27  Occ=0.000000D+00  E= 9.042717D-01
+              MO Center= -2.7D-01,  4.0D-01, -4.3D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.116327  1 C  px                 9     -0.727102  1 C  pz         
-     3     -0.617380  1 C  px                21     -0.477821  4 H  s          
-    23      0.451252  5 H  s                  5      0.400091  1 C  pz         
-    35     -0.346944  6 Cl px                31      0.344316  6 Cl px         
-    37      0.233394  6 Cl pz                33     -0.232173  6 Cl pz         
+     7      0.904503  1 C  px                 9      0.903756  1 C  pz         
+     5     -0.548119  1 C  pz                37     -0.547789  6 Cl pz         
+    19     -0.497428  3 H  s                  3     -0.458781  1 C  px         
+    23      0.367171  5 H  s                 35     -0.363478  6 Cl px         
+    33      0.251243  6 Cl pz                20      0.241984  3 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.858913D-01
+              MO Center= -2.3D-01,  4.2D-01, -2.3D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.512788  1 C  px                 9     -1.232015  1 C  pz         
+    21     -0.623499  4 H  s                  3     -0.561441  1 C  px         
+    24      0.538514  5 H  s                  5      0.496885  1 C  pz         
+    22     -0.414539  4 H  s                 23      0.410607  5 H  s          
+     8     -0.312198  1 C  py                37      0.286320  6 Cl pz         
 
 
  center of mass
  --------------
- x =   0.07370709 y =   0.05398800 z =   0.14108313
+ x =  -0.31938768 y =  -0.25354956 z =   0.47321115
 
  moments of inertia (a.u.)
  ------------------
-         967.853895552807         118.680048951502           0.135664213978
-         118.680048951502          27.191754319426          -4.724797570125
-           0.135664213978          -4.724797570125         981.683743160394
+         452.159321064277        -130.454054414235        -154.271911810743
+        -130.454054414235         357.050844061614        -162.534552563193
+        -154.271911810743        -162.534552563193         319.823863042244
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.22   1.99  0.38  1.53  1.03  1.28
-    2 F    9     9.46   1.98  0.44  2.45  1.55  3.03
-    3 H    1     0.77   0.51  0.26
-    4 H    1     0.79   0.48  0.30
-    5 H    1     0.78   0.48  0.30
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.14
+    1 C    6     7.06   1.99  0.37  1.86  1.24  1.59
+    2 F    9     9.83   1.98  0.42  2.48  1.57  3.38
+    3 H    1     0.64   0.51  0.13
+    4 H    1     0.75   0.49  0.26
+    5 H    1     0.74   0.52  0.21
+    6 Cl  17    16.98   2.00  1.96  5.91  1.11  3.13  0.84  2.03
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -62524,19 +58173,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.424958      0.000000      2.219112
-     1   0 1 0      2.231092      0.000000      3.442557
-     1   0 0 1     -0.294141      0.000000      4.515671
+     1   1 0 0     -1.134025      0.000000    -11.926636
+     1   0 1 0     -0.751330      0.000000     -6.719195
+     1   0 0 1     -2.984573      0.000000     13.693982
 
-     2   2 0 0    -20.461349      0.000000     12.932205
-     2   1 1 0      2.739128      0.000000    -57.141398
-     2   1 0 1      0.006998      0.000000      0.336980
-     2   0 2 0    -41.131963      0.000000    466.323335
-     2   0 1 1      0.020715      0.000000      2.097073
-     2   0 0 2    -20.108970      0.000000      6.740739
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -21.662989      0.000000     60.262555
+     2   1 1 0     -3.921631      0.000000     63.847275
+     2   1 0 1     -5.595758      0.000000     68.801424
+     2   0 2 0    -24.063565      0.000000    105.259372
+     2   0 1 1     -6.063273      0.000000     71.953001
+     2   0 0 2    -29.846888      0.000000    126.936489
 
                               NWChem Gradients Module
                               -----------------------
@@ -62553,42 +58199,82 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.289793   2.215507  -0.071309    0.001355  -0.026649  -0.003662
-   2 F      -0.488706   4.967070   0.281622    0.010608   0.020904   0.023093
-   3 H       0.738181   1.823734   1.572759   -0.011645   0.024289  -0.013641
-   4 H       0.740671   1.680143  -1.758834    0.001683  -0.012495  -0.003851
-   5 H      -2.106563   1.271785  -0.084261   -0.001337  -0.012346  -0.002213
-   6 Cl      0.528467  -3.489987   0.157604   -0.000665   0.006297   0.000273
+   1 C      -0.595208   0.889354  -0.809334   -0.022626  -0.104089   0.129465
+   2 F       1.654164   1.861355   3.497645   -0.006336  -0.004385  -0.013677
+   3 H       0.198649   1.355633   0.664555   -0.097564  -0.057007  -0.153997
+   4 H       0.630095   1.024421  -2.322661   -0.011256  -0.035298   0.035329
+   5 H      -2.250449   1.690590  -0.728547    0.079056  -0.080308   0.025680
+   6 Cl     -1.283598  -1.934009  -0.620128    0.058727   0.281087  -0.022799
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.37   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
- neb: finished bead                     2
- neb: final energy  -595.75431158748961     
- neb: running bead                     3
+ string: finished bead   9 energy=       -595.529480
+ string: gmax,grms,xrms,xmax=   29.238736871018808        4.6545852376512133       0.12807083896644622        1.6184149649544011     
+@zts     1   0.128071   1.618415   -595.6511572   -577.0298796   -595.6498342   -572.6550246   -590.2934307    140.4
+ string: Path Energy #                    1
+ string:                     1  -595.65115723478709     
+ string:                     2  -595.50842025167333     
+ string:                     3  -594.66106500515548     
+ string:                     4  -591.30455890200187     
+ string:                     5  -572.65502457638479     
+ string:                     6  -577.02987962949351     
+ string:                     7  -590.28173134896929     
+ string:                     8  -594.66315575142005     
+ string:                     9  -595.52948015697552     
+ string:                    10  -595.64983419772432     
+ string: iteration #                    2
+ string: Damped Verlet step, stepsize=  0.10000000000000001     
+ string: running bead                     2
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.46228047    1.02819729   -0.65383205     2.000
+     2    0.29727775    4.73923641    1.77827499     1.720
+     3    0.04431696    2.10208294    0.46200168     1.300
+     4    0.51513406    0.95471410   -2.34905993     1.300
+     5   -2.27159036    0.60826307   -0.50499453     1.300
+     6    0.59033574   -1.60021627    0.67779889     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     16,     0 )       0
+    2 (     26,     0 )       0
+    3 (      3,     0 )       0
+    4 (     15,     0 )       0
+    5 (     13,     0 )       0
+    6 (     24,     0 )       0
+ number of -cosmo- surface points =       97
+ molecular surface =     92.265 angstrom**2
+ molecular volume  =     57.218 angstrom**3
+ G(cav/disp)       =      1.321 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -62597,31 +58283,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.32401578    2.07167560   -0.17598434     2.000
-     2   -0.31740462    5.03257607    0.59322491     1.720
-     3    0.65886509    1.88350639    1.46182077     1.300
-     4    0.69307716    1.57456756   -1.88162506     1.300
-     5   -2.17580605    1.17319855   -0.20230761     1.300
-     6    0.58754071   -3.26727274    0.30245230     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   176 )     176
-    2 (     24,   381 )     381
-    3 (      8,   118 )     118
-    4 (     11,   145 )     145
-    5 (     14,   138 )     138
-    6 (     28,   501 )     501
- number of -cosmo- surface points =      103
- molecular surface =     90.601 angstrom**2
- molecular volume  =     55.920 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -62657,7 +58318,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at     140.3s
+ Forming initial guess at     140.5s
 
 
  Loading old vectors from job with title :
@@ -62665,7 +58326,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     140.3s
+ Starting SCF solution at     140.5s
 
 
 
@@ -62678,294 +58339,286 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 103
-rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 103
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.908D+04 #integrals = 1.703D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.7191561401  8.03D-04  2.08D-04    137.7
-                 2     -595.7191558643  9.99D-06  4.19D-06    137.8
-                 3     -595.7191558963  2.21D-06  8.46D-07    137.8
-                 4     -595.7191559405  5.45D-07  2.51D-07    137.9
+                 1     -595.5235876206  6.75D-02  2.00D-02    140.5
+                 2     -595.5237670287  3.68D-03  1.54D-03    140.6
+                 3     -595.5237688329  2.72D-04  1.99D-04    140.8
+                 4     -595.5237688484  4.26D-05  3.31D-05    141.0
+                 5     -595.5237688498  6.84D-06  5.45D-06    141.2
+                 6     -595.5237688557  1.11D-06  8.83D-07    141.3
+                 7     -595.5237688524  1.84D-07  1.50D-07    141.4
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7191559405
- (electrostatic) solvation energy =       595.7191559405 (******** kcal/mol)
+                 sol phase energy =      -595.5237688524
+ (electrostatic) solvation energy =       595.5237688524 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.719155940496
-      One-electron energy =  -1001.840526354643
-      Two-electron energy =    318.554928555184
- Nuclear repulsion energy =     81.010574973429
-             COSMO energy =      6.555866885535
+         Total SCF energy =   -595.523768852431
+      One-electron energy =  -1038.062843230450
+      Two-electron energy =    336.815848658394
+ Nuclear repulsion energy =     98.900582275035
+             COSMO energy =      6.822643444590
 
-        Time for solution =      0.3s
+        Time for solution =      0.9s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9741
-    2  -26.0678
-    3  -11.2292
-    4  -10.3631
-    5   -7.8259
-    6   -7.8258
-    7   -7.8258
-    8   -1.4635
-    9   -0.9557
-   10   -0.9262
-   11   -0.6455
-   12   -0.6121
-   13   -0.5501
-   14   -0.5126
-   15   -0.5005
-   16   -0.3643
-   17   -0.3640
-   18   -0.3590
-   19    0.2477
-   20    0.3089
-   21    0.3580
-   22    0.3795
-   23    0.7397
-   24    0.8643
-   25    0.8661
-   26    0.8951
-   27    0.9447
-   28    0.9568
+    1 -104.0619
+    2  -25.8040
+    3  -11.1284
+    4  -10.4642
+    5   -7.9287
+    6   -7.9235
+    7   -7.9234
+    8   -1.2424
+    9   -1.1785
+   10   -0.8930
+   11   -0.6567
+   12   -0.6480
+   13   -0.5143
+   14   -0.4248
+   15   -0.4183
+   16   -0.3449
+   17   -0.3440
+   18   -0.3167
+   19    0.2809
+   20    0.3272
+   21    0.3693
+   22    0.5537
+   23    0.7599
+   24    0.8227
+   25    0.8286
+   26    0.8625
+   27    0.9172
+   28    0.9680
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.463520D+00
-              MO Center= -1.7D-01,  2.6D+00,  2.9D-01, r^2= 4.2D-01
+ Vector    8  Occ=2.000000D+00  E=-1.242402D+00
+              MO Center=  1.5D-01,  2.4D+00,  9.0D-01, r^2= 6.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.788170  2 F  s                 10     -0.248103  2 F  s          
-    11      0.236976  2 F  s          
+    15      0.801834  2 F  s                 10     -0.246816  2 F  s          
+    11      0.224358  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-9.556794D-01
-              MO Center=  1.2D-01, -5.6D-01,  7.4D-02, r^2= 2.8D+00
+ Vector    9  Occ=2.000000D+00  E=-1.178543D+00
+              MO Center=  7.5D-02, -1.8D-01,  1.1D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.422752  6 Cl s                 34      0.420275  6 Cl s          
-     6      0.366829  1 C  s                 26     -0.352411  6 Cl s          
+     6      0.455190  1 C  s                 30      0.448223  6 Cl s          
+    26     -0.354625  6 Cl s                 34      0.277218  6 Cl s          
 
- Vector   10  Occ=2.000000D+00  E=-9.261771D-01
-              MO Center=  5.0D-02, -7.5D-02,  4.7D-02, r^2= 3.2D+00
+ Vector   10  Occ=2.000000D+00  E=-8.930064D-01
+              MO Center= -2.0D-02,  1.9D-02, -3.0D-03, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.461187  1 C  s                 34     -0.379138  6 Cl s          
-    30     -0.357961  6 Cl s                 26      0.303625  6 Cl s          
-    15     -0.174473  2 F  s                  2      0.168967  1 C  s          
-     1     -0.158722  1 C  s          
+     6      0.572226  1 C  s                 34     -0.459375  6 Cl s          
+    30     -0.373256  6 Cl s                 26      0.301251  6 Cl s          
+     1     -0.169728  1 C  s                  2      0.161719  1 C  s          
+    19      0.150946  3 H  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.454906D-01
-              MO Center= -1.3D-01,  1.5D+00,  5.9D-02, r^2= 1.6D+00
+ Vector   11  Occ=2.000000D+00  E=-6.566629D-01
+              MO Center= -2.2D-01,  5.0D-01, -1.4D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.291729  1 C  pz                 9      0.223105  1 C  pz         
-    17     -0.200625  2 F  py                19      0.194888  3 H  s          
-    18      0.189893  2 F  pz                13     -0.177398  2 F  py         
-    14      0.176322  2 F  pz                 3      0.150148  1 C  px         
+     5      0.240144  1 C  pz                 4      0.228779  1 C  py         
+    19      0.227481  3 H  s                  3      0.207532  1 C  px         
+     9      0.198344  1 C  pz                 8      0.188417  1 C  py         
+    23     -0.163463  5 H  s                  7      0.161194  1 C  px         
 
- Vector   12  Occ=2.000000D+00  E=-6.120968D-01
-              MO Center= -2.3D-01,  1.6D+00, -4.8D-02, r^2= 1.6D+00
+ Vector   12  Occ=2.000000D+00  E=-6.480290D-01
+              MO Center= -1.5D-01,  3.2D-01, -4.5D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.297456  2 F  px                12      0.272058  2 F  px         
-     3      0.270505  1 C  px                 7      0.258739  1 C  px         
-    23     -0.168083  5 H  s                 21      0.163871  4 H  s          
-    18     -0.161630  2 F  pz                 5     -0.150011  1 C  pz         
+     3      0.276412  1 C  px                 5     -0.239338  1 C  pz         
+    21      0.226452  4 H  s                  7      0.220349  1 C  px         
+     9     -0.199549  1 C  pz                23     -0.177777  5 H  s          
+    31      0.156655  6 Cl px         
 
- Vector   13  Occ=2.000000D+00  E=-5.500688D-01
-              MO Center= -1.6D-01,  2.3D+00,  2.4D-01, r^2= 1.3D+00
+ Vector   13  Occ=2.000000D+00  E=-5.142562D-01
+              MO Center=  1.1D-01, -3.2D-01,  1.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.386138  2 F  pz                14      0.331825  2 F  pz         
-    17      0.321498  2 F  py                13      0.268450  2 F  py         
-     4     -0.201937  1 C  py                 8     -0.177328  1 C  py         
-    16      0.163540  2 F  px         
+    32      0.444304  6 Cl py                36      0.266026  6 Cl py         
+    34     -0.241358  6 Cl s                  4     -0.232508  1 C  py         
+    28     -0.205954  6 Cl py                 8     -0.198504  1 C  py         
+    33     -0.179416  6 Cl pz         
 
- Vector   14  Occ=2.000000D+00  E=-5.125749D-01
-              MO Center= -2.2D-01,  2.0D+00,  6.0D-02, r^2= 1.6D+00
+ Vector   14  Occ=2.000000D+00  E=-4.248025D-01
+              MO Center=  2.6D-01, -4.8D-01,  3.3D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.433243  2 F  px                12      0.369754  2 F  px         
-    18     -0.251549  2 F  pz                 3     -0.214319  1 C  px         
-    14     -0.214790  2 F  pz                22     -0.186703  4 H  s          
-    24      0.186900  5 H  s                 23      0.164800  5 H  s          
-    21     -0.162755  4 H  s          
+    33      0.460760  6 Cl pz                37      0.426716  6 Cl pz         
+    32      0.259409  6 Cl py                36      0.249000  6 Cl py         
+    29     -0.212352  6 Cl pz                31      0.190441  6 Cl px         
+    35      0.175440  6 Cl px         
 
- Vector   15  Occ=2.000000D+00  E=-5.004751D-01
-              MO Center= -9.5D-02,  2.0D+00,  2.7D-01, r^2= 1.5D+00
+ Vector   15  Occ=2.000000D+00  E=-4.182746D-01
+              MO Center=  2.2D-01, -6.6D-01,  2.3D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.341570  2 F  py                18     -0.299751  2 F  pz         
-    13      0.283969  2 F  py                14     -0.257341  2 F  pz         
-    16     -0.232710  2 F  px                 5      0.212340  1 C  pz         
-    12     -0.198324  2 F  px                19      0.197723  3 H  s          
+    31      0.510868  6 Cl px                35      0.482945  6 Cl px         
+    33     -0.247188  6 Cl pz                27     -0.235349  6 Cl px         
+    37     -0.234014  6 Cl pz         
 
- Vector   16  Occ=2.000000D+00  E=-3.643244D-01
-              MO Center=  3.1D-01, -1.7D+00,  1.6D-01, r^2= 1.3D+00
+ Vector   16  Occ=2.000000D+00  E=-3.448830D-01
+              MO Center=  1.6D-01,  2.5D+00,  9.3D-01, r^2= 4.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.570133  6 Cl pz                33      0.540447  6 Cl pz         
-    29     -0.258614  6 Cl pz         
+    16      0.559610  2 F  px                12      0.441471  2 F  px         
+    18     -0.300597  2 F  pz                14     -0.237651  2 F  pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.639868D-01
-              MO Center=  3.1D-01, -1.7D+00,  1.6D-01, r^2= 1.3D+00
+ Vector   17  Occ=2.000000D+00  E=-3.440142D-01
+              MO Center=  1.6D-01,  2.5D+00,  9.4D-01, r^2= 4.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.568849  6 Cl px                31      0.539716  6 Cl px         
-    27     -0.258201  6 Cl px         
+    18      0.474263  2 F  pz                14      0.370082  2 F  pz         
+    16      0.310329  2 F  px                17     -0.298901  2 F  py         
+    12      0.244163  2 F  px                13     -0.244555  2 F  py         
+    20      0.181816  3 H  s          
 
- Vector   18  Occ=2.000000D+00  E=-3.590473D-01
-              MO Center=  3.0D-01, -1.6D+00,  1.7D-01, r^2= 1.7D+00
+ Vector   18  Occ=2.000000D+00  E=-3.166970D-01
+              MO Center=  1.3D-01,  2.1D+00,  7.9D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.574232  6 Cl py                32      0.547375  6 Cl py         
-    28     -0.261374  6 Cl py         
+    17      0.493627  2 F  py                13      0.405916  2 F  py         
+     6      0.380260  1 C  s                 20     -0.333251  3 H  s          
+    18      0.291314  2 F  pz                14      0.238436  2 F  pz         
+     9      0.199275  1 C  pz                 8      0.159682  1 C  py         
 
- Vector   19  Occ=0.000000D+00  E= 2.477453D-01
-              MO Center= -1.9D-01,  1.4D+00, -4.8D-02, r^2= 1.8D+00
+ Vector   19  Occ=0.000000D+00  E= 2.809096D-01
+              MO Center= -1.9D-02, -1.2D-01, -7.6D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.729567  1 C  py                20      0.505870  3 H  s          
-    17      0.427131  2 F  py                15     -0.405153  2 F  s          
-     4      0.370362  1 C  py                 9     -0.300518  1 C  pz         
-     7     -0.263628  1 C  px                13      0.255158  2 F  py         
-    18      0.160699  2 F  pz         
+     6      1.817956  1 C  s                 34     -1.131552  6 Cl s          
+     8     -1.102892  1 C  py                36     -1.065917  6 Cl py         
+    37      0.572496  6 Cl pz                24     -0.450647  5 H  s          
+    22     -0.437065  4 H  s                 35      0.429018  6 Cl px         
+     7      0.309961  1 C  px                 9      0.309495  1 C  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.089291D-01
-              MO Center= -2.7D-01,  7.3D-01, -3.3D-01, r^2= 3.1D+00
+ Vector   20  Occ=0.000000D+00  E= 3.271688D-01
+              MO Center= -2.6D-01,  4.0D-01, -7.7D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.216309  1 C  s                 24     -1.242261  5 H  s          
-    22     -1.233900  4 H  s                 20     -0.811785  3 H  s          
-     8     -0.499118  1 C  py                 9     -0.202366  1 C  pz         
-     1     -0.160811  1 C  s          
+     6      1.731426  1 C  s                 22     -1.498673  4 H  s          
+    24     -1.206804  5 H  s                  9     -0.859922  1 C  pz         
+     7     -0.372947  1 C  px                30      0.269507  6 Cl s          
+    36      0.254809  6 Cl py                 5     -0.188010  1 C  pz         
+     8      0.159391  1 C  py         
 
- Vector   21  Occ=0.000000D+00  E= 3.579923D-01
-              MO Center= -3.8D-01,  7.4D-01, -5.0D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.693383D-01
+              MO Center= -6.5D-01,  3.4D-01, -6.8D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.473515  5 H  s                 22      1.451023  4 H  s          
-     7     -1.192083  1 C  px                 9      0.636470  1 C  pz         
-     3     -0.279130  1 C  px                 8     -0.161603  1 C  py         
-     5      0.151762  1 C  pz         
+    24      1.975019  5 H  s                 22     -1.555783  4 H  s          
+     7      1.473805  1 C  px                 9     -0.845991  1 C  pz         
+     6     -0.398542  1 C  s                  3      0.235071  1 C  px         
+     8      0.152562  1 C  py         
 
- Vector   22  Occ=0.000000D+00  E= 3.795124D-01
-              MO Center=  2.7D-01,  9.7D-01,  5.8D-01, r^2= 2.4D+00
+ Vector   22  Occ=0.000000D+00  E= 5.537210D-01
+              MO Center=  1.0D-01,  7.2D-01,  2.9D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.090844  3 H  s                  9     -1.321655  1 C  pz         
-    22     -0.729993  4 H  s                  6     -0.672139  1 C  s          
-     7     -0.657292  1 C  px                24     -0.607850  5 H  s          
-     8     -0.366478  1 C  py                 5     -0.241724  1 C  pz         
-    15      0.199380  2 F  s                 17     -0.195361  2 F  py         
+    20      3.319748  3 H  s                  6     -2.151549  1 C  s          
+     9     -1.468120  1 C  pz                 8     -1.203353  1 C  py         
+     7     -0.763790  1 C  px                34      0.628951  6 Cl s          
+    30     -0.563243  6 Cl s                 24     -0.477211  5 H  s          
+    15     -0.474123  2 F  s                 36      0.395963  6 Cl py         
 
- Vector   23  Occ=0.000000D+00  E= 7.396654D-01
-              MO Center=  3.0D-01, -1.7D+00,  1.5D-01, r^2= 2.5D+00
+ Vector   23  Occ=0.000000D+00  E= 7.599141D-01
+              MO Center=  4.3D-01, -1.2D+00,  4.4D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.746628  6 Cl s                 34     -1.600138  6 Cl s          
-    26     -0.419372  6 Cl s                  6     -0.346954  1 C  s          
-     4     -0.243848  1 C  py                32     -0.193315  6 Cl py         
-    36      0.191558  6 Cl py                 8      0.180958  1 C  py         
-    20      0.160186  3 H  s          
+    34     -1.502796  6 Cl s                 30      1.371520  6 Cl s          
+    32     -0.732104  6 Cl py                20      0.580792  3 H  s          
+    36      0.537374  6 Cl py                 8     -0.523974  1 C  py         
+     6     -0.506026  1 C  s                 26     -0.304537  6 Cl s          
+    31      0.255763  6 Cl px                33      0.236589  6 Cl pz         
 
- Vector   24  Occ=0.000000D+00  E= 8.642532D-01
-              MO Center=  1.9D-01, -1.2D+00,  1.3D-01, r^2= 3.1D+00
+ Vector   24  Occ=0.000000D+00  E= 8.226696D-01
+              MO Center=  1.8D-01, -8.1D-01,  1.1D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.026453  6 Cl pz                37     -0.943549  6 Cl pz         
-     9     -0.640042  1 C  pz                31     -0.475196  6 Cl px         
-    35      0.436382  6 Cl px                29     -0.298731  6 Cl pz         
-    21     -0.291786  4 H  s                  5      0.225188  1 C  pz         
-    22     -0.191133  4 H  s                  7      0.184437  1 C  px         
+    37     -1.058541  6 Cl pz                33      1.026121  6 Cl pz         
+    34      0.522638  6 Cl s                 35     -0.493065  6 Cl px         
+    31      0.453080  6 Cl px                30     -0.349823  6 Cl s          
+     6     -0.330668  1 C  s                  9     -0.329933  1 C  pz         
+    32      0.317886  6 Cl py                29     -0.290361  6 Cl pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.660793D-01
-              MO Center=  2.4D-01, -1.2D+00,  6.5D-02, r^2= 3.1D+00
+ Vector   25  Occ=0.000000D+00  E= 8.285877D-01
+              MO Center=  3.4D-01, -8.7D-01,  3.8D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.007479  6 Cl px                35     -0.928030  6 Cl px         
-     7     -0.597615  1 C  px                33      0.446311  6 Cl pz         
-    37     -0.411526  6 Cl pz                 9     -0.381406  1 C  pz         
-    27     -0.293050  6 Cl px                23     -0.258672  5 H  s          
-    20      0.252840  3 H  s                 19      0.235948  3 H  s          
+    35     -1.086755  6 Cl px                31      1.078203  6 Cl px         
+    37      0.593750  6 Cl pz                33     -0.565125  6 Cl pz         
+    27     -0.306092  6 Cl px                24     -0.262480  5 H  s          
+    32      0.208215  6 Cl py                22      0.206513  4 H  s          
+    36     -0.206588  6 Cl py                29      0.160093  6 Cl pz         
 
- Vector   26  Occ=0.000000D+00  E= 8.951217D-01
-              MO Center=  2.1D-01, -1.1D+00,  1.1D-01, r^2= 3.0D+00
+ Vector   26  Occ=0.000000D+00  E= 8.625451D-01
+              MO Center= -2.1D-01, -4.4D-02, -2.5D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.063232  6 Cl py                36     -0.952306  6 Cl py         
-     4     -0.412300  1 C  py                28     -0.310373  6 Cl py         
-     8      0.306632  1 C  py                 6     -0.301616  1 C  s          
-    31     -0.250549  6 Cl px                35      0.228212  6 Cl px         
-    19      0.169665  3 H  s          
+    34      1.473902  6 Cl s                 30     -1.027937  6 Cl s          
+    20     -0.980692  3 H  s                  8      0.917763  1 C  py         
+    36      0.921347  6 Cl py                 9      0.627779  1 C  pz         
+     7      0.622990  1 C  px                35     -0.608263  6 Cl px         
+    32     -0.571865  6 Cl py                37     -0.554396  6 Cl pz         
 
- Vector   27  Occ=0.000000D+00  E= 9.447378D-01
-              MO Center= -1.6D-01,  5.6D-01, -1.9D-01, r^2= 3.3D+00
+ Vector   27  Occ=0.000000D+00  E= 9.171781D-01
+              MO Center=  1.9D-01,  4.6D-01,  2.4D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.210114  1 C  pz                 7      0.716787  1 C  px         
-     5     -0.610182  1 C  pz                37     -0.456564  6 Cl pz         
-    33      0.453703  6 Cl pz                19     -0.447474  3 H  s          
-     3     -0.385697  1 C  px                23      0.278220  5 H  s          
-    21      0.254064  4 H  s                 35     -0.245343  6 Cl px         
+    20      1.261715  3 H  s                 34     -1.195606  6 Cl s          
+    36     -1.106418  6 Cl py                30      0.820609  6 Cl s          
+    32      0.572223  6 Cl py                 7      0.486106  1 C  px         
+     4     -0.427291  1 C  py                19     -0.400107  3 H  s          
+     9      0.358777  1 C  pz                15     -0.279366  2 F  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.568013D-01
-              MO Center= -6.0D-02,  7.2D-01,  3.1D-02, r^2= 3.1D+00
+ Vector   28  Occ=0.000000D+00  E= 9.680363D-01
+              MO Center= -2.0D-01,  6.6D-01, -1.7D-01, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.070804  1 C  px                 9     -0.674767  1 C  pz         
-     3     -0.610360  1 C  px                21     -0.461405  4 H  s          
-    23      0.441639  5 H  s                 35     -0.431557  6 Cl px         
-    31      0.421379  6 Cl px                 5      0.377543  1 C  pz         
-    37      0.273094  6 Cl pz                33     -0.267801  6 Cl pz         
+     7      1.303749  1 C  px                 9     -1.245579  1 C  pz         
+    21     -0.603997  4 H  s                  5      0.542242  1 C  pz         
+     3     -0.497406  1 C  px                23      0.420094  5 H  s          
+    24      0.408547  5 H  s                 22     -0.309959  4 H  s          
+    37      0.297143  6 Cl pz                35     -0.221025  6 Cl px         
 
 
  center of mass
  --------------
- x =   0.14200377 y =   0.15778559 z =   0.27696391
+ x =   0.27566403 y =   0.72636275 z =   0.68457712
 
  moments of inertia (a.u.)
  ------------------
-         922.436943708692         107.298479392348          -0.707668558212
-         107.298479392348          30.274059178046         -14.322562771546
-          -0.707668558212         -14.322562771546         931.256524292778
+         553.260924091977          26.588514784878         -14.600173329112
+          26.588514784878          71.631323864997         -78.220092541330
+         -14.600173329112         -78.220092541330         514.943976477676
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.28   1.99  0.39  1.50  1.07  1.33
-    2 F    9     9.47   1.98  0.44  2.43  1.55  3.06
-    3 H    1     0.74   0.52  0.22
-    4 H    1     0.77   0.48  0.29
-    5 H    1     0.77   0.47  0.29
-    6 Cl  17    17.97   2.00  1.96  5.91  1.04  2.94  1.00  3.13
+    1 C    6     6.94   1.99  0.38  1.79  1.27  1.51
+    2 F    9     9.83   1.98  0.42  2.48  1.57  3.38
+    3 H    1     0.60   0.54  0.06
+    4 H    1     0.76   0.49  0.27
+    5 H    1     0.75   0.52  0.23
+    6 Cl  17    17.12   2.00  1.96  5.91  1.11  3.08  0.86  2.21
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -62974,19 +58627,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.562836      0.000000      4.363592
-     1   0 1 0      1.746017      0.000000      6.810874
-     1   0 0 1     -0.642025      0.000000      8.802695
+     1   1 0 0     -0.619103      0.000000      8.225385
+     1   0 1 0     -3.204160      0.000000     25.283695
+     1   0 0 1     -1.967291      0.000000     21.212011
 
-     2   2 0 0    -20.354479      0.000000     13.053689
-     2   1 1 0      2.608837      0.000000    -51.258326
-     2   1 0 1     -0.039172      0.000000      1.767664
-     2   0 2 0    -41.185960      0.000000    442.571900
-     2   0 1 1     -0.289256      0.000000      7.435506
-     2   0 0 2    -20.127997      0.000000     10.626542
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -19.193300      0.000000     13.429473
+     2   1 1 0     -0.648144      0.000000     -7.028131
+     2   1 0 1     -1.036399      0.000000     13.331023
+     2   0 2 0    -40.220101      0.000000    257.718376
+     2   0 1 1     -6.750593      0.000000     51.798074
+     2   0 0 2    -22.151719      0.000000     44.821876
 
                               NWChem Gradients Module
                               -----------------------
@@ -63003,42 +58653,67 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.324016   2.071676  -0.175984    0.011784  -0.053219  -0.002074
-   2 F      -0.317405   5.032576   0.593225    0.019184   0.042553   0.044528
-   3 H       0.658865   1.883506   1.461821   -0.025645   0.042771  -0.032984
-   4 H       0.693077   1.574568  -1.881625   -0.000126  -0.020967  -0.005015
-   5 H      -2.175806   1.173199  -0.202308   -0.003953  -0.021809  -0.004882
-   6 Cl      0.587541  -3.267273   0.302452   -0.001244   0.010672   0.000427
+   1 C      -0.462280   1.028197  -0.653832    0.053228   0.139674   0.205405
+   2 F       0.297278   4.739236   1.778275   -0.005670  -0.030449  -0.021075
+   3 H       0.044317   2.102083   0.462002   -0.078384  -0.231224  -0.173420
+   4 H       0.515134   0.954714  -2.349060    0.007798  -0.025874   0.041091
+   5 H      -2.271590   0.608263  -0.504995    0.094170  -0.017026   0.027285
+   6 Cl      0.590336  -1.600216   0.677799   -0.071141   0.164899  -0.079287
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
- neb: finished bead                     3
- neb: final energy  -595.71915594049563     
- neb: running bead                     4
+ string: finished bead   2 energy=       -595.523769
+ string: running bead                     3
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.46968823    1.06607893   -0.67752065     2.000
+     2   -0.05120221    3.83167939    1.21150839     1.720
+     3    0.03704435    1.76044034    0.32024964     1.300
+     4    0.53068115    0.94949284   -2.28612509     1.300
+     5   -2.08934022    0.64993288   -0.22931351     1.300
+     6    0.33305691   -1.00978587    0.42046497     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     15,     0 )       0
+    2 (     24,     0 )       0
+    3 (      0,     0 )       0
+    4 (     13,     0 )       0
+    5 (     10,     0 )       0
+    6 (     22,     0 )       0
+ number of -cosmo- surface points =       84
+ molecular surface =     84.273 angstrom**2
+ molecular volume  =     52.396 angstrom**3
+ G(cav/disp)       =      1.281 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -63047,31 +58722,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.35562576    1.84174659   -0.27312671     2.000
-     2   -0.16782124    5.15284170    0.88124253     1.720
-     3    0.58026655    2.00237126    1.36304547     1.300
-     4    0.67225560    1.48287110   -1.98559738     1.300
-     5   -2.23566575    1.07956203   -0.29559428     1.300
-     6    0.62884711   -3.09114125    0.40761133     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   176 )     176
-    2 (     24,   404 )     404
-    3 (      8,    93 )      93
-    4 (     11,   146 )     146
-    5 (     14,   140 )     140
-    6 (     28,   486 )     486
- number of -cosmo- surface points =      103
- molecular surface =     89.970 angstrom**2
- molecular volume  =     55.523 angstrom**3
- G(cav/disp)       =      1.310 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -63107,7 +58757,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at     141.1s
+ Forming initial guess at     141.6s
 
 
  Loading old vectors from job with title :
@@ -63115,7 +58765,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     141.1s
+ Starting SCF solution at     141.6s
 
 
 
@@ -63129,285 +58779,292 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.919D+04 #integrals = 1.734D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6685522407  7.35D-04  2.24D-04    138.5
-                 2     -595.6685520560  6.74D-06  3.13D-06    138.6
-                 3     -595.6685521213  2.74D-06  1.47D-06    138.6
-                 4     -595.6685521636  9.90D-07  3.81D-07    138.7
+                 1     -594.8011648968  2.34D-01  6.80D-02    141.7
+                 2     -594.8032134621  1.03D-02  2.63D-03    141.7
+                 3     -594.8032268367  3.01D-04  1.25D-04    141.9
+                 4     -594.8032268504  3.39D-05  1.76D-05    142.1
+                 5     -594.8032268542  4.34D-06  2.32D-06    142.3
+                 6     -594.8032268547  5.74D-07  2.93D-07    142.4
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6685521636
- (electrostatic) solvation energy =       595.6685521636 (******** kcal/mol)
+                 sol phase energy =      -594.8032268547
+ (electrostatic) solvation energy =       594.8032268547 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.668552163621
-      One-electron energy =  -1000.746094519309
-      Two-electron energy =    318.211643553759
- Nuclear repulsion energy =     80.345574939883
-             COSMO energy =      6.520323862046
+         Total SCF energy =   -594.803226854717
+      One-electron energy =  -1090.286793505192
+      Two-electron energy =    362.744407498298
+ Nuclear repulsion energy =    125.453652353960
+             COSMO energy =      7.285506798216
 
-        Time for solution =      0.3s
+        Time for solution =      0.8s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9813
-    2  -26.0002
-    3  -11.2432
-    4  -10.3704
-    5   -7.8333
-    6   -7.8329
-    7   -7.8329
-    8   -1.3913
-    9   -0.9697
-   10   -0.9286
-   11   -0.6451
-   12   -0.6067
-   13   -0.4853
-   14   -0.4852
-   15   -0.4573
-   16   -0.3698
-   17   -0.3694
-   18   -0.3586
-   19    0.1689
-   20    0.3051
-   21    0.3537
-   22    0.3799
-   23    0.7405
-   24    0.8514
-   25    0.8550
-   26    0.9178
-   27    0.9423
-   28    0.9467
+    1 -104.0450
+    2  -25.8109
+    3  -11.0410
+    4  -10.4674
+    5   -7.9336
+    6   -7.9227
+    7   -7.9223
+    8   -1.3965
+    9   -1.2765
+   10   -0.8444
+   11   -0.7434
+   12   -0.7301
+   13   -0.5413
+   14   -0.4037
+   15   -0.3816
+   16   -0.3640
+   17   -0.3459
+   18   -0.2290
+   19    0.3244
+   20    0.3742
+   21    0.4226
+   22    0.5705
+   23    0.7340
+   24    0.7880
+   25    0.8225
+   26    0.8361
+   27    0.8991
+   28    1.0747
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.391314D+00
-              MO Center= -8.9D-02,  2.7D+00,  4.5D-01, r^2= 4.1D-01
+ Vector    8  Occ=2.000000D+00  E=-1.396481D+00
+              MO Center= -4.8D-02,  4.4D-01,  9.3D-02, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.802665  2 F  s                 10     -0.250639  2 F  s          
-    11      0.237546  2 F  s          
+     6      0.385296  1 C  s                 30      0.361856  6 Cl s          
+    15      0.300231  2 F  s                 26     -0.285988  6 Cl s          
+     1     -0.163863  1 C  s                  2      0.154620  1 C  s          
+    32      0.152216  6 Cl py         
 
- Vector    9  Occ=2.000000D+00  E=-9.697484D-01
-              MO Center=  9.6D-02, -4.1D-01,  5.9D-02, r^2= 2.6D+00
+ Vector    9  Occ=2.000000D+00  E=-1.276489D+00
+              MO Center= -3.0D-02,  1.5D+00,  4.7D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.403477  6 Cl s                  6      0.394811  1 C  s          
-    34      0.390030  6 Cl s                 26     -0.333859  6 Cl s          
-     2      0.153827  1 C  s          
+    15      0.712812  2 F  s                  6     -0.235727  1 C  s          
+    30     -0.234308  6 Cl s                 10     -0.222760  2 F  s          
+    11      0.204004  2 F  s                 26      0.183587  6 Cl s          
 
- Vector   10  Occ=2.000000D+00  E=-9.286096D-01
-              MO Center=  7.4D-02, -2.7D-01,  4.9D-02, r^2= 2.9D+00
+ Vector   10  Occ=2.000000D+00  E=-8.443759D-01
+              MO Center=  2.5D-02,  1.4D-01,  1.4D-01, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.444357  1 C  s                 34     -0.409171  6 Cl s          
-    30     -0.381394  6 Cl s                 26      0.324383  6 Cl s          
-     2      0.170848  1 C  s                  1     -0.155267  1 C  s          
+    34     -0.574983  6 Cl s                  6      0.525370  1 C  s          
+    30     -0.385593  6 Cl s                 26      0.307688  6 Cl s          
+    15     -0.246486  2 F  s                 19      0.210553  3 H  s          
+    32      0.157976  6 Cl py         
 
- Vector   11  Occ=2.000000D+00  E=-6.451246D-01
-              MO Center= -1.2D-01,  1.2D+00,  3.2D-02, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-7.433675D-01
+              MO Center= -3.1D-01,  3.1D-01, -1.0D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.331647  1 C  pz                19      0.239052  3 H  s          
-     9      0.237258  1 C  pz                 3      0.183816  1 C  px         
-    17     -0.167614  2 F  py         
+     3      0.326715  1 C  px                31      0.282564  6 Cl px         
+    23     -0.238682  5 H  s                  7      0.216204  1 C  px         
 
- Vector   12  Occ=2.000000D+00  E=-6.066508D-01
-              MO Center= -2.7D-01,  9.5D-01, -2.9D-01, r^2= 1.4D+00
+ Vector   12  Occ=2.000000D+00  E=-7.301479D-01
+              MO Center=  1.8D-02,  2.9D-01, -3.8D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.335652  1 C  px                 7      0.265494  1 C  px         
-    21      0.221308  4 H  s                 23     -0.219600  5 H  s          
-     5     -0.197066  1 C  pz                22      0.159039  4 H  s          
-    24     -0.157399  5 H  s                  9     -0.155931  1 C  pz         
+     5      0.298293  1 C  pz                33      0.282933  6 Cl pz         
+     6     -0.246902  1 C  s                 34      0.246468  6 Cl s          
+    21     -0.222235  4 H  s                  9      0.207723  1 C  pz         
 
- Vector   13  Occ=2.000000D+00  E=-4.853073D-01
-              MO Center= -9.5D-02,  2.5D+00,  4.2D-01, r^2= 9.4D-01
+ Vector   13  Occ=2.000000D+00  E=-5.413068D-01
+              MO Center= -4.7D-02,  2.3D-01, -1.2D-02, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.466313  2 F  pz                14      0.395631  2 F  pz         
-    16      0.356250  2 F  px                12      0.302224  2 F  px         
-     6     -0.154934  1 C  s          
+    32      0.427655  6 Cl py                34     -0.339828  6 Cl s          
+     4     -0.273343  1 C  py                28     -0.199298  6 Cl py         
+     8     -0.191773  1 C  py                36      0.178679  6 Cl py         
+     5      0.156815  1 C  pz                33     -0.151036  6 Cl pz         
 
- Vector   14  Occ=2.000000D+00  E=-4.851823D-01
-              MO Center= -1.0D-01,  2.6D+00,  4.0D-01, r^2= 8.0D-01
+ Vector   14  Occ=2.000000D+00  E=-4.036548D-01
+              MO Center=  8.7D-02,  1.8D-01,  1.9D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.479826  2 F  px                12      0.406640  2 F  px         
-    18     -0.362265  2 F  pz                14     -0.307079  2 F  pz         
+    33      0.449572  6 Cl pz                37      0.413876  6 Cl pz         
+    17      0.240461  2 F  py                36      0.211810  6 Cl py         
+    29     -0.204276  6 Cl pz                13      0.194914  2 F  py         
+    32      0.185842  6 Cl py                18      0.176028  2 F  pz         
+    22      0.175932  4 H  s                 31      0.157367  6 Cl px         
 
- Vector   15  Occ=2.000000D+00  E=-4.573441D-01
-              MO Center= -4.7D-02,  1.9D+00,  3.3D-01, r^2= 2.6D+00
+ Vector   15  Occ=2.000000D+00  E=-3.816241D-01
+              MO Center=  3.5D-02,  9.4D-01,  4.1D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.491634  2 F  py                13      0.408629  2 F  py         
-     8     -0.193245  1 C  py                32      0.162241  6 Cl py         
+    16      0.439294  2 F  px                35     -0.370561  6 Cl px         
+    31     -0.357663  6 Cl px                12      0.354958  2 F  px         
+    20      0.206133  3 H  s                  9     -0.189665  1 C  pz         
+     7      0.186530  1 C  px                37      0.177309  6 Cl pz         
+    33      0.167507  6 Cl pz                27      0.160357  6 Cl px         
 
- Vector   16  Occ=2.000000D+00  E=-3.698416D-01
-              MO Center=  3.3D-01, -1.6D+00,  2.2D-01, r^2= 1.3D+00
+ Vector   16  Occ=2.000000D+00  E=-3.639712D-01
+              MO Center= -2.4D-02,  1.9D+00,  6.0D-01, r^2= 7.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.542314  6 Cl pz                33      0.518275  6 Cl pz         
-    29     -0.247557  6 Cl pz                35      0.203597  6 Cl px         
-    31      0.194387  6 Cl px         
+    20      0.499633  3 H  s                 18      0.481835  2 F  pz         
+    14      0.383986  2 F  pz                17     -0.355358  2 F  py         
+     6     -0.337511  1 C  s                 13     -0.289879  2 F  py         
+     8     -0.211922  1 C  py         
 
- Vector   17  Occ=2.000000D+00  E=-3.694004D-01
-              MO Center=  3.3D-01, -1.6D+00,  2.1D-01, r^2= 1.3D+00
+ Vector   17  Occ=2.000000D+00  E=-3.458512D-01
+              MO Center= -2.1D-02,  7.5D-01,  2.9D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.538475  6 Cl px                31      0.515363  6 Cl px         
-    27     -0.246063  6 Cl px                37     -0.204086  6 Cl pz         
-    33     -0.195329  6 Cl pz         
+    16      0.425724  2 F  px                35      0.407665  6 Cl px         
+    31      0.365366  6 Cl px                12      0.335783  2 F  px         
+    24      0.255056  5 H  s                 20      0.243533  3 H  s          
+    22     -0.202204  4 H  s                  3     -0.195531  1 C  px         
+    23      0.176480  5 H  s                 27     -0.166916  6 Cl px         
 
- Vector   18  Occ=2.000000D+00  E=-3.585854D-01
-              MO Center=  2.9D-01, -1.1D+00,  2.5D-01, r^2= 3.1D+00
+ Vector   18  Occ=2.000000D+00  E=-2.289797D-01
+              MO Center= -9.4D-03,  1.2D+00,  3.5D-01, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.556069  6 Cl py                32      0.521072  6 Cl py         
-    28     -0.249212  6 Cl py                17     -0.210164  2 F  py         
-    13     -0.166846  2 F  py         
+    17      0.440882  2 F  py                 6      0.409487  1 C  s          
+    36     -0.359740  6 Cl py                13      0.328735  2 F  py         
+    18      0.324984  2 F  pz                 4      0.261901  1 C  py         
+     9      0.257308  1 C  pz                14      0.243360  2 F  pz         
+    32     -0.244537  6 Cl py                 5      0.201413  1 C  pz         
 
- Vector   19  Occ=0.000000D+00  E= 1.688853D-01
-              MO Center= -1.9D-01,  1.3D+00, -7.5D-02, r^2= 1.8D+00
+ Vector   19  Occ=0.000000D+00  E= 3.243820D-01
+              MO Center= -1.9D-01,  1.4D-01, -5.0D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.655992  1 C  py                 4      0.415767  1 C  py         
-    17      0.346504  2 F  py                15     -0.250465  2 F  s          
-    13      0.226738  2 F  py                 6      0.180753  1 C  s          
-     7     -0.176597  1 C  px                18      0.174423  2 F  pz         
-    36      0.163204  6 Cl py                 9     -0.155988  1 C  pz         
+     6      3.062040  1 C  s                 22     -1.270634  4 H  s          
+    24     -1.259104  5 H  s                 34     -1.178504  6 Cl s          
+    36     -0.732847  6 Cl py                 8     -0.690547  1 C  py         
+    37      0.590456  6 Cl pz                 9     -0.313638  1 C  pz         
+    35      0.303750  6 Cl px                30      0.210700  6 Cl s          
 
- Vector   20  Occ=0.000000D+00  E= 3.050859D-01
-              MO Center= -3.1D-01,  6.9D-01, -4.5D-01, r^2= 3.1D+00
+ Vector   20  Occ=0.000000D+00  E= 3.741604D-01
+              MO Center= -3.9D-01,  2.7D-01, -7.3D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.188169  1 C  s                 22     -1.278882  4 H  s          
-    24     -1.257839  5 H  s                 20     -0.679980  3 H  s          
-     8     -0.407896  1 C  py                 9     -0.276336  1 C  pz         
-     1     -0.156007  1 C  s          
+    22      1.948206  4 H  s                 24     -1.957104  5 H  s          
+     9      1.426215  1 C  pz                 7     -1.293457  1 C  px         
+     6      0.981158  1 C  s                 34     -0.578316  6 Cl s          
+    36     -0.423650  6 Cl py                20     -0.391738  3 H  s          
+     8     -0.389326  1 C  py                35      0.319296  6 Cl px         
 
- Vector   21  Occ=0.000000D+00  E= 3.537130D-01
-              MO Center= -4.1D-01,  6.8D-01, -5.8D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 4.225503D-01
+              MO Center= -1.5D-01, -1.3D-01,  2.9D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.507338  4 H  s                 24     -1.508041  5 H  s          
-     7     -1.194741  1 C  px                 9      0.715738  1 C  pz         
-     3     -0.267509  1 C  px                 8     -0.162093  1 C  py         
-     5      0.159169  1 C  pz         
+    34      2.465286  6 Cl s                  6     -1.991019  1 C  s          
+    36      1.745019  6 Cl py                24     -1.351535  5 H  s          
+     7     -1.271624  1 C  px                 8      1.077430  1 C  py         
+    37     -0.938714  6 Cl pz                 9     -0.922498  1 C  pz         
+    20      0.727299  3 H  s                 35     -0.640006  6 Cl px         
 
- Vector   22  Occ=0.000000D+00  E= 3.799098D-01
-              MO Center=  2.6D-01,  1.0D+00,  6.4D-01, r^2= 2.3D+00
+ Vector   22  Occ=0.000000D+00  E= 5.704909D-01
+              MO Center=  8.1D-02,  4.7D-01,  1.5D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.278679  3 H  s                  9     -1.342314  1 C  pz         
-     7     -0.759963  1 C  px                 6     -0.749045  1 C  s          
-    24     -0.669898  5 H  s                 22     -0.623285  4 H  s          
-     8     -0.345380  1 C  py                 5     -0.217355  1 C  pz         
+    20      4.909925  3 H  s                  6     -2.911823  1 C  s          
+     8     -1.658653  1 C  py                 9     -1.576133  1 C  pz         
+     7     -0.865365  1 C  px                15     -0.628867  2 F  s          
+    30     -0.627028  6 Cl s                 24     -0.439943  5 H  s          
+    36     -0.430913  6 Cl py                22     -0.290802  4 H  s          
 
- Vector   23  Occ=0.000000D+00  E= 7.405206D-01
-              MO Center=  3.6D-01, -1.7D+00,  2.3D-01, r^2= 2.3D+00
+ Vector   23  Occ=0.000000D+00  E= 7.339943D-01
+              MO Center= -2.6D-01,  4.2D-01, -4.1D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.751611  6 Cl s                 34     -1.604902  6 Cl s          
-    26     -0.420011  6 Cl s                  6     -0.308118  1 C  s          
-    32     -0.253220  6 Cl py                36      0.245625  6 Cl py         
-     4     -0.188298  1 C  py         
+    20     -1.272480  3 H  s                  6      1.217598  1 C  s          
+    36      0.791651  6 Cl py                 9      0.675037  1 C  pz         
+    32     -0.617895  6 Cl py                30     -0.613191  6 Cl s          
+    24     -0.596754  5 H  s                  8     -0.530959  1 C  py         
+    22     -0.528823  4 H  s                 37     -0.504757  6 Cl pz         
 
- Vector   24  Occ=0.000000D+00  E= 8.514234D-01
-              MO Center=  1.2D-01, -9.4D-01,  6.4D-02, r^2= 3.2D+00
+ Vector   24  Occ=0.000000D+00  E= 7.880078D-01
+              MO Center=  3.9D-02,  6.3D-02, -1.4D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.027008  6 Cl pz                37     -0.929821  6 Cl pz         
-     9     -0.854804  1 C  pz                 5      0.326576  1 C  pz         
-    19      0.306142  3 H  s                 20      0.303926  3 H  s          
-    29     -0.299865  6 Cl pz                21     -0.240942  4 H  s          
-     7     -0.218001  1 C  px                32      0.205528  6 Cl py         
+    31     -0.607283  6 Cl px                 8      0.601684  1 C  py         
+     7      0.546438  1 C  px                33     -0.538330  6 Cl pz         
+     9      0.532659  1 C  pz                35      0.421920  6 Cl px         
+    34      0.387705  6 Cl s                 19     -0.373561  3 H  s          
+    32     -0.365608  6 Cl py                37      0.313527  6 Cl pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.550045D-01
-              MO Center=  2.6D-01, -9.9D-01,  1.4D-01, r^2= 3.1D+00
+ Vector   25  Occ=0.000000D+00  E= 8.224674D-01
+              MO Center=  2.8D-01, -7.5D-01, -2.8D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.042043  6 Cl px                35     -0.946942  6 Cl px         
-     7     -0.711947  1 C  px                23     -0.308152  5 H  s          
-    27     -0.303949  6 Cl px                 3      0.293366  1 C  px         
-    33     -0.225793  6 Cl pz                21      0.214998  4 H  s          
-    24     -0.208095  5 H  s                 37      0.205135  6 Cl pz         
+    34      1.739710  6 Cl s                 37     -1.048503  6 Cl pz         
+    30     -1.014768  6 Cl s                  8      0.886800  1 C  py         
+    20     -0.843595  3 H  s                 32      0.714802  6 Cl py         
+    33      0.607267  6 Cl pz                22     -0.508416  4 H  s          
+     6      0.394468  1 C  s                  9      0.357048  1 C  pz         
 
- Vector   26  Occ=0.000000D+00  E= 9.178486D-01
-              MO Center=  2.4D-01, -1.2D+00,  1.6D-01, r^2= 2.6D+00
+ Vector   26  Occ=0.000000D+00  E= 8.361275D-01
+              MO Center= -2.9D-01, -5.5D-01,  3.3D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.078483  6 Cl py                36     -1.007062  6 Cl py         
-    28     -0.311644  6 Cl py                31     -0.304251  6 Cl px         
-    35      0.288888  6 Cl px                 6     -0.265582  1 C  s          
-    33     -0.263730  6 Cl pz                37      0.252450  6 Cl pz         
-     4     -0.241517  1 C  py                19      0.236307  3 H  s          
+    35     -1.273816  6 Cl px                34      1.210300  6 Cl s          
+    31      0.889854  6 Cl px                24     -0.845802  5 H  s          
+    30     -0.681933  6 Cl s                  8      0.581685  1 C  py         
+    20     -0.573808  3 H  s                 33     -0.508109  6 Cl pz         
+    32      0.340958  6 Cl py                37      0.301450  6 Cl pz         
 
- Vector   27  Occ=0.000000D+00  E= 9.422787D-01
-              MO Center= -1.0D-01,  2.5D-01, -2.2D-01, r^2= 3.5D+00
+ Vector   27  Occ=0.000000D+00  E= 8.991210D-01
+              MO Center=  4.3D-01,  2.7D-01,  5.0D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.047909  1 C  pz                 7      0.853078  1 C  px         
-     5     -0.523158  1 C  pz                37     -0.467866  6 Cl pz         
-     3     -0.456815  1 C  px                33      0.456409  6 Cl pz         
-    36     -0.377585  6 Cl py                19     -0.364631  3 H  s          
-    23      0.350500  5 H  s                 32      0.351188  6 Cl py         
+    20      3.658808  3 H  s                 34     -2.457063  6 Cl s          
+     6     -1.348885  1 C  s                 30      1.245652  6 Cl s          
+    36     -1.194391  6 Cl py                15     -0.758130  2 F  s          
+     8     -0.615591  1 C  py                33      0.524126  6 Cl pz         
+    37     -0.382522  6 Cl pz                31      0.309184  6 Cl px         
 
- Vector   28  Occ=0.000000D+00  E= 9.467437D-01
-              MO Center= -6.3D-02,  4.3D-01,  5.0D-02, r^2= 3.4D+00
+ Vector   28  Occ=0.000000D+00  E= 1.074673D+00
+              MO Center= -2.1D-01,  7.7D-01, -8.7D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.947314  1 C  px                 9     -0.831611  1 C  pz         
-     3     -0.522201  1 C  px                35     -0.488540  6 Cl px         
-    31      0.468221  6 Cl px                21     -0.465103  4 H  s          
-     5      0.448050  1 C  pz                37      0.411505  6 Cl pz         
-    33     -0.397785  6 Cl pz                23      0.366450  5 H  s          
+     7      1.806081  1 C  px                 9     -1.686427  1 C  pz         
+    24      1.005082  5 H  s                 22     -0.873912  4 H  s          
+    21     -0.555762  4 H  s                  5      0.530794  1 C  pz         
+    20     -0.522651  3 H  s                  3     -0.486818  1 C  px         
+    23      0.419401  5 H  s                 34      0.362555  6 Cl s          
 
 
  center of mass
  --------------
- x =   0.19630725 y =   0.23921442 z =   0.38835722
+ x =   0.05079055 y =   0.77784124 z =   0.39682556
 
  moments of inertia (a.u.)
  ------------------
-         899.749821045283          95.759566416006          -2.177468693217
-          95.759566416006          36.042299285467         -29.225698089026
-          -2.177468693217         -29.225698089026         901.816619906265
+         325.075890414178          25.017217714992          -5.418784507448
+          25.017217714992          45.217963877902         -41.613312393208
+          -5.418784507448         -41.613312393208         302.023556221642
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.34   1.99  0.42  1.46  1.10  1.38
-    2 F    9     9.55   1.98  0.44  2.43  1.56  3.13
-    3 H    1     0.70   0.51  0.19
-    4 H    1     0.74   0.48  0.26
-    5 H    1     0.74   0.48  0.26
-    6 Cl  17    17.94   2.00  1.96  5.91  1.05  2.94  0.99  3.10
+    1 C    6     6.92   1.99  0.43  2.21  1.06  1.22
+    2 F    9     9.78   1.98  0.42  2.50  1.55  3.32
+    3 H    1     0.65   0.64  0.01
+    4 H    1     0.82   0.51  0.31
+    5 H    1     0.83   0.57  0.26
+    6 Cl  17    17.00   2.00  1.96  5.91  1.12  3.23  0.88  1.91
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -63416,19 +59073,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.686377      0.000000      6.063112
-     1   0 1 0      0.946695      0.000000      9.441458
-     1   0 0 1     -1.033565      0.000000     12.303669
+     1   1 0 0     -0.201329      0.000000      0.861404
+     1   0 1 0     -2.469386      0.000000     27.075094
+     1   0 0 1     -1.218532      0.000000     11.791167
 
-     2   2 0 0    -20.082521      0.000000     13.521760
-     2   1 1 0      2.368778      0.000000    -45.012943
-     2   1 0 1     -0.122551      0.000000      3.726244
-     2   0 2 0    -43.196010      0.000000    429.129655
-     2   0 1 1     -1.254974      0.000000     15.896042
-     2   0 0 2    -20.208252      0.000000     16.149250
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -18.941276      0.000000      7.881332
+     2   1 1 0      0.757772      0.000000    -11.276276
+     2   1 0 1     -0.781362      0.000000      3.009487
+     2   0 2 0    -32.586272      0.000000    160.712495
+     2   0 1 1     -3.113476      0.000000     28.471492
+     2   0 0 2    -20.599523      0.000000     24.350934
 
                               NWChem Gradients Module
                               -----------------------
@@ -63445,42 +59099,67 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.355626   1.841747  -0.273127    0.009804  -0.041342   0.008138
-   2 F      -0.167821   5.152842   0.881243    0.019967   0.035227   0.042798
-   3 H       0.580267   2.002371   1.363045   -0.030854   0.033518  -0.045407
-   4 H       0.672256   1.482871  -1.985597   -0.001015  -0.019808  -0.001646
-   5 H      -2.235666   1.079562  -0.295594    0.003436  -0.019002  -0.004429
-   6 Cl      0.628847  -3.091141   0.407611   -0.001337   0.011406   0.000548
+   1 C      -0.469688   1.066079  -0.677521    0.428732   0.099604   0.978188
+   2 F      -0.051202   3.831679   1.211508   -0.020444  -0.265241  -0.163392
+   3 H       0.037044   1.760440   0.320250   -0.309620  -0.556062  -0.546628
+   4 H       0.530681   0.949493  -2.286125    0.016669  -0.071262   0.091971
+   5 H      -2.089340   0.649933  -0.229314    0.231012  -0.073490   0.043818
+   6 Cl      0.333057  -1.009786   0.420465   -0.346350   0.866450  -0.403957
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
- neb: finished bead                     4
- neb: final energy  -595.66855216362114     
- neb: running bead                     5
+ string: finished bead   3 energy=       -594.803227
+ string: running bead                     4
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.48478604    1.11456901   -0.71029012     2.000
+     2   -0.45506949    2.90897079    0.70494164     1.720
+     3    0.05644667    1.48841060    0.19898685     1.300
+     4    0.54329779    0.94413275   -2.23484901     1.300
+     5   -1.87120291    0.71349029    0.10061563     1.300
+     6    0.08003313   -0.41822115    0.18275058     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     16,     0 )       0
+    2 (     19,     0 )       0
+    3 (      0,     0 )       0
+    4 (     11,     0 )       0
+    5 (      9,     0 )       0
+    6 (     21,     0 )       0
+ number of -cosmo- surface points =       76
+ molecular surface =     74.534 angstrom**2
+ molecular volume  =     46.920 angstrom**3
+ G(cav/disp)       =      1.233 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -63489,31 +59168,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.36362768    1.58238567   -0.34592030     2.000
-     2   -0.02760212    5.27726756    1.15243142     1.720
-     3    0.49083401    2.14790895    1.25034259     1.300
-     4    0.64785745    1.39525152   -2.07327321     1.300
-     5   -2.28382770    0.99416813   -0.37633583     1.300
-     6    0.65862256   -2.92873040    0.49033630     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   178 )     178
-    2 (     26,   424 )     424
-    3 (      8,    78 )      78
-    4 (     12,   152 )     152
-    5 (     14,   141 )     141
-    6 (     28,   481 )     481
- number of -cosmo- surface points =      110
- molecular surface =     90.610 angstrom**2
- molecular volume  =     55.897 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -63549,7 +59203,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at     142.0s
+ Forming initial guess at     142.6s
 
 
  Loading old vectors from job with title :
@@ -63557,7 +59211,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     142.0s
+ Starting SCF solution at     142.6s
 
 
 
@@ -63571,290 +59225,300 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.901D+04 #integrals = 1.760D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6369999068  9.70D-04  3.23D-04    139.3
-                 2     -595.6369998522  1.65D-05  8.94D-06    139.4
-                 3     -595.6369997443  3.08D-06  2.06D-06    139.5
-                 4     -595.6369999611  1.36D-06  7.88D-07    139.5
-                 5     -595.6369997347  2.40D-06  1.41D-06    139.6
-                 6     -595.6369999158  1.03D-06  5.16D-07    139.7
-                 7     -595.6369997459  1.50D-06  9.09D-07    139.7
-                 8     -595.6369999022  9.15D-07  4.43D-07    139.8
+                 1     -592.1799017781  9.51D-01  2.73D-01    142.6
+                 2     -592.2096533348  1.60D-01  5.29D-02    142.7
+                 3     -592.2161541574  4.33D-02  1.80D-02    142.8
+                 4     -592.2176682485  3.20D-02  9.67D-03    143.0
+                 5     -592.2177760725  4.18D-03  2.43D-03    143.2
+                 6     -592.2177912717  2.00D-03  1.24D-03    143.5
+                 7     -592.2177932765  7.36D-04  3.54D-04    143.8
+                 8     -592.2177937316  3.57D-04  1.70D-04    144.1
+                 9     -592.2177938017  1.59D-04  8.38D-05    144.5
+                10     -592.2177938145  6.97D-05  3.15D-05    144.8
+                11     -592.2177938185  3.15D-05  1.61D-05    145.1
+                12     -592.2177938179  1.29D-05  6.73D-06    145.4
+                13     -592.2177938194  6.86D-06  3.33D-06    145.6
+                14     -592.2177938188  2.88D-06  1.61D-06    145.8
+                15     -592.2177938192  1.14D-06  5.37D-07    146.0
+                16     -592.2177938129  5.38D-07  2.59D-07    146.2
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6369999022
- (electrostatic) solvation energy =       595.6369999022 (******** kcal/mol)
+                 sol phase energy =      -592.2177938129
+ (electrostatic) solvation energy =       592.2177938129 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.636999902235
-      One-electron energy =  -1000.602794604095
-      Two-electron energy =    318.286592116528
- Nuclear repulsion energy =     80.211577787423
-             COSMO energy =      6.467624797909
+         Total SCF energy =   -592.217793812941
+      One-electron energy =  -1169.983690386047
+      Two-electron energy =    399.170959963368
+ Nuclear repulsion energy =    170.618942715215
+             COSMO energy =      7.975993894522
 
-        Time for solution =      0.6s
+        Time for solution =      3.6s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0024
-    2  -25.9083
-    3  -11.2521
-    4  -10.3915
-    5   -7.8546
-    6   -7.8537
-    7   -7.8537
-    8   -1.3179
-    9   -0.9930
-   10   -0.9334
-   11   -0.6485
-   12   -0.6213
-   13   -0.4256
-   14   -0.4215
-   15   -0.4149
-   16   -0.3847
-   17   -0.3843
-   18   -0.3534
-   19    0.1245
-   20    0.3011
-   21    0.3500
-   22    0.4015
-   23    0.7386
-   24    0.8318
-   25    0.8382
-   26    0.9239
-   27    0.9401
-   28    0.9444
+    1 -104.1338
+    2  -26.1878
+    3  -11.3149
+    4  -10.6138
+    5   -8.0874
+    6   -8.0487
+    7   -8.0477
+    8   -2.0876
+    9   -1.5584
+   10   -1.1121
+   11   -1.0439
+   12   -0.8696
+   13   -0.7179
+   14   -0.6827
+   15   -0.6064
+   16   -0.4204
+   17   -0.2643
+   18   -0.0235
+   19    0.2981
+   20    0.3652
+   21    0.4337
+   22    0.5173
+   23    0.6011
+   24    0.6749
+   25    0.8414
+   26    0.8705
+   27    0.8906
+   28    1.0869
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.317871D+00
-              MO Center= -1.5D-02,  2.8D+00,  6.0D-01, r^2= 4.1D-01
+ Vector    9  Occ=2.000000D+00  E=-1.558405D+00
+              MO Center= -1.7D-01,  6.8D-01,  2.1D-02, r^2= 9.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.814481  2 F  s                 10     -0.251568  2 F  s          
-    11      0.233367  2 F  s          
+    15      0.597801  2 F  s                 30     -0.355017  6 Cl s          
+    26      0.329223  6 Cl s                  6     -0.293693  1 C  s          
+     4      0.253348  1 C  py                10     -0.168941  2 F  s          
+    11      0.156311  2 F  s                  2     -0.151707  1 C  s          
 
- Vector    9  Occ=2.000000D+00  E=-9.930354D-01
-              MO Center=  1.2D-01, -5.5D-01,  7.3D-02, r^2= 2.2D+00
+ Vector   10  Occ=2.000000D+00  E=-1.112091D+00
+              MO Center= -4.1D-01,  7.0D-01,  2.6D-02, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.430327  6 Cl s                 34      0.400527  6 Cl s          
-     6      0.376937  1 C  s                 26     -0.352488  6 Cl s          
+    15      0.395987  2 F  s                 19     -0.338889  3 H  s          
+     3     -0.307981  1 C  px                31     -0.237498  6 Cl px         
+     4     -0.179063  1 C  py                23      0.176028  5 H  s          
+    30      0.156582  6 Cl s                 12     -0.154055  2 F  px         
 
- Vector   10  Occ=2.000000D+00  E=-9.333775D-01
-              MO Center=  3.5D-02, -1.4D-01,  5.6D-03, r^2= 2.6D+00
+ Vector   11  Occ=2.000000D+00  E=-1.043939D+00
+              MO Center= -5.4D-02,  6.9D-01, -2.2D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.474786  1 C  s                 34     -0.391677  6 Cl s          
-    30     -0.358877  6 Cl s                 26      0.305530  6 Cl s          
-     2      0.187014  1 C  s                  1     -0.166297  1 C  s          
+    15      0.333162  2 F  s                  5     -0.284794  1 C  pz         
+     3      0.230839  1 C  px                33     -0.222534  6 Cl pz         
+    13      0.201899  2 F  py                17      0.172071  2 F  py         
+    31      0.157079  6 Cl px         
 
- Vector   11  Occ=2.000000D+00  E=-6.485168D-01
-              MO Center= -1.1D-01,  1.0D+00,  4.7D-03, r^2= 1.3D+00
+ Vector   12  Occ=2.000000D+00  E=-8.696127D-01
+              MO Center= -1.3D-01,  9.2D-01,  1.1D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.345740  1 C  pz                 9      0.253760  1 C  pz         
-    19      0.252904  3 H  s                  3      0.192188  1 C  px         
+     6      0.714762  1 C  s                 34     -0.458588  6 Cl s          
+    18     -0.322158  2 F  pz                14     -0.317588  2 F  pz         
+    20     -0.316909  3 H  s                 30     -0.238913  6 Cl s          
+    26      0.175028  6 Cl s                  2      0.161501  1 C  s          
+    33     -0.162169  6 Cl pz         
 
- Vector   12  Occ=2.000000D+00  E=-6.213160D-01
-              MO Center= -2.8D-01,  7.5D-01, -3.8D-01, r^2= 1.2D+00
+ Vector   13  Occ=2.000000D+00  E=-7.179123D-01
+              MO Center=  4.3D-02,  1.3D-01,  3.0D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.349968  1 C  px                 7      0.257441  1 C  px         
-    21      0.233538  4 H  s                 23     -0.229317  5 H  s          
-     5     -0.209479  1 C  pz                22      0.162911  4 H  s          
-    24     -0.159838  5 H  s                  9     -0.154394  1 C  pz         
+    34      0.816444  6 Cl s                 30      0.312089  6 Cl s          
+    18     -0.292632  2 F  pz                14     -0.276702  2 F  pz         
+     6     -0.254585  1 C  s                  4      0.244220  1 C  py         
+    32     -0.237408  6 Cl py                33      0.234478  6 Cl pz         
+    20     -0.223000  3 H  s                 26     -0.221744  6 Cl s          
 
- Vector   13  Occ=2.000000D+00  E=-4.255993D-01
-              MO Center=  9.8D-02,  8.5D-01,  3.6D-01, r^2= 4.9D+00
+ Vector   14  Occ=2.000000D+00  E=-6.826579D-01
+              MO Center= -1.8D-01,  1.3D+00,  2.8D-01, r^2= 9.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.333481  6 Cl py                18      0.312858  2 F  pz         
-    36      0.305762  6 Cl py                14      0.257608  2 F  pz         
-    17      0.228608  2 F  py                 8     -0.218953  1 C  py         
-    13      0.187898  2 F  py                28     -0.158270  6 Cl py         
+    16      0.481381  2 F  px                12      0.445047  2 F  px         
+    20      0.306119  3 H  s                 31     -0.259768  6 Cl px         
+    18     -0.197333  2 F  pz                17      0.194951  2 F  py         
+    13      0.178073  2 F  py                14     -0.168201  2 F  pz         
+     6     -0.164170  1 C  s                 34     -0.161897  6 Cl s          
 
- Vector   14  Occ=2.000000D+00  E=-4.214869D-01
-              MO Center= -1.7D-02,  2.8D+00,  6.0D-01, r^2= 5.6D-01
+ Vector   15  Occ=2.000000D+00  E=-6.063727D-01
+              MO Center= -2.1D-01,  8.8D-01,  1.8D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.536377  2 F  px                12      0.439988  2 F  px         
-    18     -0.320441  2 F  pz                14     -0.262771  2 F  pz         
+    17      0.425456  2 F  py                32      0.353148  6 Cl py         
+    13      0.349648  2 F  py                 5      0.276491  1 C  pz         
+    16     -0.218320  2 F  px                12     -0.201816  2 F  px         
+    34     -0.199487  6 Cl s                  9      0.187299  1 C  pz         
+    28     -0.182863  6 Cl py                 3      0.161337  1 C  px         
 
- Vector   15  Occ=2.000000D+00  E=-4.149486D-01
-              MO Center=  1.2D-02,  2.3D+00,  5.4D-01, r^2= 2.2D+00
+ Vector   16  Occ=2.000000D+00  E=-4.203511D-01
+              MO Center= -3.2D-02,  1.7D-01, -1.8D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.380567  2 F  pz                17     -0.341853  2 F  py         
-    14      0.313257  2 F  pz                13     -0.283690  2 F  py         
-    16      0.281449  2 F  px                12      0.232066  2 F  px         
-    20      0.185652  3 H  s                  6     -0.178400  1 C  s          
-    36     -0.161699  6 Cl py                32     -0.154643  6 Cl py         
+    33      0.493512  6 Cl pz                37      0.428274  6 Cl pz         
+    22      0.256744  4 H  s                 15     -0.219553  2 F  s          
+    29     -0.219478  6 Cl pz                32      0.217359  6 Cl py         
+    36      0.198288  6 Cl py                 5     -0.196752  1 C  pz         
+    24      0.189621  5 H  s                  6      0.186637  1 C  s          
 
- Vector   16  Occ=2.000000D+00  E=-3.846735D-01
-              MO Center=  3.4D-01, -1.5D+00,  2.6D-01, r^2= 1.5D+00
+ Vector   17  Occ=2.000000D+00  E=-2.642556D-01
+              MO Center= -7.6D-02, -1.7D-02,  3.4D-02, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.527424  6 Cl pz                33      0.517561  6 Cl pz         
-    29     -0.245783  6 Cl pz                35      0.207843  6 Cl px         
-    31      0.203399  6 Cl px         
+    35      0.752337  6 Cl px                31      0.493536  6 Cl px         
+     7     -0.408142  1 C  px                 3     -0.355782  1 C  px         
+    24      0.325592  5 H  s                 20      0.212959  3 H  s          
+    27     -0.208960  6 Cl px                37     -0.197268  6 Cl pz         
+    36      0.190083  6 Cl py                 6     -0.187513  1 C  s          
 
- Vector   17  Occ=2.000000D+00  E=-3.843014D-01
-              MO Center=  3.4D-01, -1.5D+00,  2.6D-01, r^2= 1.3D+00
+ Vector   18  Occ=2.000000D+00  E=-2.354477D-02
+              MO Center= -6.7D-01,  3.7D-01,  2.3D-02, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.525645  6 Cl px                31      0.516995  6 Cl px         
-    27     -0.245358  6 Cl px                37     -0.213974  6 Cl pz         
-    33     -0.210563  6 Cl pz         
+    24      1.903128  5 H  s                  6     -0.890720  1 C  s          
+     7      0.776591  1 C  px                36     -0.509527  6 Cl py         
+    37     -0.491950  6 Cl pz                 8      0.475688  1 C  py         
+    15     -0.466381  2 F  s                 34     -0.462086  6 Cl s          
+     4      0.273104  1 C  py                17      0.250024  2 F  py         
 
- Vector   18  Occ=2.000000D+00  E=-3.534390D-01
-              MO Center=  1.7D-01,  6.0D-01,  4.3D-01, r^2= 5.5D+00
+ Vector   19  Occ=0.000000D+00  E= 2.981127D-01
+              MO Center=  1.6D-01,  2.8D-01, -1.1D+00, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36     -0.432802  6 Cl py                17      0.413539  2 F  py         
-    32     -0.389522  6 Cl py                13      0.330746  2 F  py         
-    28      0.186625  6 Cl py                18      0.167493  2 F  pz         
+    22      2.304223  4 H  s                 24     -1.593143  5 H  s          
+     9      1.568512  1 C  pz                 7     -1.089728  1 C  px         
+    20     -0.556271  3 H  s                 34      0.442607  6 Cl s          
+    37     -0.353984  6 Cl pz                 6     -0.310490  1 C  s          
+     5      0.239956  1 C  pz                 8      0.189632  1 C  py         
 
- Vector   19  Occ=0.000000D+00  E= 1.245420D-01
-              MO Center= -1.5D-01,  8.7D-01, -1.0D-01, r^2= 2.1D+00
+ Vector   20  Occ=0.000000D+00  E= 3.652279D-01
+              MO Center= -1.6D-01,  7.5D-02,  2.1D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.688802  1 C  py                 4      0.430694  1 C  py         
-    36      0.276216  6 Cl py                17      0.226526  2 F  py         
-    32      0.181730  6 Cl py                 7     -0.160731  1 C  px         
-    13      0.153917  2 F  py         
+     6      3.866835  1 C  s                 34     -3.258759  6 Cl s          
+    36     -2.089332  6 Cl py                24     -0.879468  5 H  s          
+    20      0.825045  3 H  s                 37      0.640758  6 Cl pz         
+     9      0.615834  1 C  pz                15     -0.557563  2 F  s          
+    35      0.545947  6 Cl px                 8     -0.479547  1 C  py         
 
- Vector   20  Occ=0.000000D+00  E= 3.011486D-01
-              MO Center= -3.9D-01,  6.3D-01, -5.9D-01, r^2= 3.0D+00
+ Vector   21  Occ=0.000000D+00  E= 4.336550D-01
+              MO Center= -1.3D-01,  2.9D-01, -1.2D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.144067  1 C  s                 22     -1.329837  4 H  s          
-    24     -1.318615  5 H  s                 20     -0.453427  3 H  s          
-     9     -0.418911  1 C  pz                 8     -0.251566  1 C  py         
-     7     -0.201268  1 C  px                 1     -0.154611  1 C  s          
+     6      5.595833  1 C  s                 20     -3.873735  3 H  s          
+    34     -3.494842  6 Cl s                  9      1.566385  1 C  pz         
+     7      1.487874  1 C  px                37      1.469980  6 Cl pz         
+    24      1.296539  5 H  s                 36     -1.302922  6 Cl py         
+     8     -1.003651  1 C  py                35      0.997963  6 Cl px         
 
- Vector   21  Occ=0.000000D+00  E= 3.499767D-01
-              MO Center= -4.3D-01,  6.3D-01, -6.5D-01, r^2= 2.7D+00
+ Vector   22  Occ=0.000000D+00  E= 5.172909D-01
+              MO Center= -1.3D-01, -7.7D-03, -2.5D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.547692  4 H  s                 24     -1.550334  5 H  s          
-     7     -1.236118  1 C  px                 9      0.728893  1 C  pz         
-     3     -0.262799  1 C  px                 8     -0.165838  1 C  py         
-     5      0.154720  1 C  pz         
+    20      6.118743  3 H  s                 34     -3.806412  6 Cl s          
+     6     -2.828528  1 C  s                 36     -2.131881  6 Cl py         
+     8     -1.917353  1 C  py                 9     -1.643867  1 C  pz         
+    24      1.206808  5 H  s                 37      1.006835  6 Cl pz         
+    35      0.644029  6 Cl px                 7     -0.573604  1 C  px         
 
- Vector   22  Occ=0.000000D+00  E= 4.014852D-01
-              MO Center=  2.7D-01,  1.1D+00,  6.8D-01, r^2= 2.2D+00
+ Vector   23  Occ=0.000000D+00  E= 6.011292D-01
+              MO Center=  1.4D-01,  6.5D-01, -7.7D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.402026  3 H  s                  9     -1.321040  1 C  pz         
-     6     -0.936084  1 C  s                  7     -0.723251  1 C  px         
-    24     -0.572685  5 H  s                 22     -0.534414  4 H  s          
-     8     -0.470169  1 C  py                 5     -0.201913  1 C  pz         
-    15     -0.175082  2 F  s          
+    20      3.358734  3 H  s                 34     -2.166412  6 Cl s          
+    36     -1.100536  6 Cl py                15     -0.775317  2 F  s          
+     7      0.563121  1 C  px                 8     -0.456021  1 C  py         
+    31     -0.454309  6 Cl px                35      0.352795  6 Cl px         
+    19     -0.338513  3 H  s                 22     -0.295146  4 H  s          
 
- Vector   23  Occ=0.000000D+00  E= 7.385615D-01
-              MO Center=  4.1D-01, -1.8D+00,  3.1D-01, r^2= 2.1D+00
+ Vector   24  Occ=0.000000D+00  E= 6.748991D-01
+              MO Center= -3.9D-01,  8.3D-01, -7.4D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.743553  6 Cl s                 34     -1.612233  6 Cl s          
-    26     -0.414185  6 Cl s                 32     -0.322330  6 Cl py         
-    36      0.292600  6 Cl py                 6     -0.257405  1 C  s          
+    34     -2.282646  6 Cl s                  8     -2.234718  1 C  py         
+     6      2.183128  1 C  s                 20      1.523435  3 H  s          
+    30     -0.970761  6 Cl s                 36     -0.836352  6 Cl py         
+    24     -0.601679  5 H  s                 22     -0.582044  4 H  s          
+     9      0.498539  1 C  pz                33      0.498597  6 Cl pz         
 
- Vector   24  Occ=0.000000D+00  E= 8.318130D-01
-              MO Center=  1.4D-01, -8.9D-01,  8.2D-02, r^2= 3.0D+00
+ Vector   25  Occ=0.000000D+00  E= 8.413761D-01
+              MO Center=  2.7D-01, -1.7D-01,  3.3D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.947009  6 Cl pz                37     -0.840840  6 Cl pz         
-     9     -0.777294  1 C  pz                31      0.330634  6 Cl px         
-     5      0.325960  1 C  pz                19      0.325706  3 H  s          
-     7     -0.297273  1 C  px                32      0.292708  6 Cl py         
-    35     -0.293361  6 Cl px                29     -0.277247  6 Cl pz         
+    34      2.123482  6 Cl s                 20     -1.680358  3 H  s          
+    35      1.342468  6 Cl px                24      1.161730  5 H  s          
+    36      1.138254  6 Cl py                31     -1.130072  6 Cl px         
+    22     -0.972247  4 H  s                  6     -0.965542  1 C  s          
+     9     -0.934770  1 C  pz                37     -0.501950  6 Cl pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.381897D-01
-              MO Center=  2.5D-01, -9.0D-01,  1.8D-01, r^2= 3.0D+00
+ Vector   26  Occ=0.000000D+00  E= 8.704511D-01
+              MO Center=  7.5D-03, -1.3D-01, -6.7D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.974250  6 Cl px                35     -0.872736  6 Cl px         
-     7     -0.682495  1 C  px                33     -0.393429  6 Cl pz         
-    37      0.353457  6 Cl pz                 3      0.299810  1 C  px         
-    23     -0.295428  5 H  s                 27     -0.284631  6 Cl px         
-    21      0.259184  4 H  s                  9      0.252733  1 C  pz         
+    34      1.404736  6 Cl s                 37     -1.270133  6 Cl pz         
+     8      1.262844  1 C  py                32      0.859239  6 Cl py         
+    20     -0.852621  3 H  s                 33      0.695913  6 Cl pz         
+    36     -0.508882  6 Cl py                22     -0.503536  4 H  s          
+     9      0.418108  1 C  pz                 4     -0.395915  1 C  py         
 
- Vector   26  Occ=0.000000D+00  E= 9.239275D-01
-              MO Center=  1.9D-01, -1.0D+00,  1.1D-01, r^2= 2.9D+00
+ Vector   27  Occ=0.000000D+00  E= 8.905846D-01
+              MO Center= -1.3D-01, -4.2D-02,  3.9D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36     -1.158731  6 Cl py                32      1.107897  6 Cl py         
-    34     -0.492931  6 Cl s                 30      0.451741  6 Cl s          
-    28     -0.313894  6 Cl py                 8     -0.302129  1 C  py         
-    21      0.298505  4 H  s                 23      0.286598  5 H  s          
-    35      0.260175  6 Cl px                31     -0.252326  6 Cl px         
+    34      7.457944  6 Cl s                 20     -5.257953  3 H  s          
+    36      2.282468  6 Cl py                 8      2.138141  1 C  py         
+    30     -1.654083  6 Cl s                 24     -1.322644  5 H  s          
+    35     -0.938875  6 Cl px                33     -0.572137  6 Cl pz         
+    32      0.513468  6 Cl py                 6     -0.397377  1 C  s          
 
- Vector   27  Occ=0.000000D+00  E= 9.401025D-01
-              MO Center=  5.2D-02,  2.7D-01,  8.2D-03, r^2= 3.4D+00
+ Vector   28  Occ=0.000000D+00  E= 1.086950D+00
+              MO Center= -2.6D-01,  7.0D-01, -3.5D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.248793  1 C  px                35     -0.662899  6 Cl px         
-     3     -0.652631  1 C  px                31      0.610917  6 Cl px         
-    23      0.451570  5 H  s                  9     -0.380013  1 C  pz         
-    21     -0.351179  4 H  s                 37      0.211952  6 Cl pz         
-     5      0.202227  1 C  pz                 8      0.200663  1 C  py         
-
- Vector   28  Occ=0.000000D+00  E= 9.444194D-01
-              MO Center= -1.5D-01,  7.3D-02, -1.3D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.307238  1 C  pz                37     -0.699466  6 Cl pz         
-     5     -0.669404  1 C  pz                33      0.652601  6 Cl pz         
-     7      0.408037  1 C  px                19     -0.406428  3 H  s          
-    21      0.290402  4 H  s                 20     -0.242506  3 H  s          
-     3     -0.231146  1 C  px                35     -0.222749  6 Cl px         
+     9      3.320609  1 C  pz                 7     -2.781635  1 C  px         
+    24     -2.634920  5 H  s                 22      2.270396  4 H  s          
+     6      1.202714  1 C  s                 15     -0.804668  2 F  s          
+     3      0.695015  1 C  px                 5     -0.612950  1 C  pz         
+    30     -0.377006  6 Cl s                 33     -0.351861  6 Cl pz         
 
 
  center of mass
  --------------
- x =   0.24625409 y =   0.31028471 z =   0.48819831
+ x =  -0.18764502 y =   0.82890211 z =   0.13493799
 
  moments of inertia (a.u.)
  ------------------
-         884.736297432366          82.710826169099          -4.035079527622
-          82.710826169099          43.191471096629         -47.719789440828
-          -4.035079527622         -47.719789440828         878.562646008849
+         158.522843345229          22.817293866695           1.106354580422
+          22.817293866695          28.869507651064         -17.314172119406
+           1.106354580422         -17.314172119406         146.410985808855
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.36   1.99  0.44  1.43  1.12  1.38
-    2 F    9     9.70   1.98  0.43  2.45  1.57  3.26
-    3 H    1     0.66   0.49  0.17
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.71   0.48  0.23
-    6 Cl  17    17.85   2.00  1.96  5.91  1.06  2.94  0.98  3.01
+    1 C    6     5.88   2.00  0.51  2.79  0.25  0.34
+    2 F    9     9.21   1.99  0.45  2.55  1.56  2.66
+    3 H    1     0.90   0.82  0.08
+    4 H    1     0.73   0.47  0.26
+    5 H    1     2.26   0.62  1.64
+    6 Cl  17    17.01   2.00  1.96  5.92  1.14  3.19  1.08  1.73
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -63863,19 +59527,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.782382      0.000000      7.621262
-     1   0 1 0     -0.325765      0.000000     11.738634
-     1   0 0 1     -1.488104      0.000000     15.432812
+     1   1 0 0      1.791281      0.000000     -6.915237
+     1   0 1 0     -0.269666      0.000000     28.904425
+     1   0 0 1     -0.672569      0.000000      3.254247
 
-     2   2 0 0    -19.764941      0.000000     14.051036
-     2   1 1 0      1.725412      0.000000    -37.867462
-     2   1 0 1     -0.240153      0.000000      6.088534
-     2   0 2 0    -46.325818      0.000000    419.035102
-     2   0 1 1     -3.185550      0.000000     26.456600
-     2   0 0 2    -20.534247      0.000000     22.761600
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -26.376091      0.000000      7.182548
+     2   1 1 0      1.675655      0.000000    -16.463160
+     2   1 0 1      0.886011      0.000000     -1.963729
+     2   0 2 0    -22.590526      0.000000     90.201857
+     2   0 1 1     -0.110008      0.000000     10.664543
+     2   0 0 2    -19.892752      0.000000     13.111588
 
                               NWChem Gradients Module
                               -----------------------
@@ -63892,42 +59553,67 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.363628   1.582386  -0.345920    0.007450   0.011079   0.016694
-   2 F      -0.027602   5.277268   1.152431    0.010875   0.012691   0.022217
-   3 H       0.490834   2.147909   1.250343   -0.025242   0.001090  -0.043816
-   4 H       0.647857   1.395252  -2.073273   -0.001892  -0.014149   0.004688
-   5 H      -2.283828   0.994168  -0.376336    0.008628  -0.013193  -0.001444
-   6 Cl      0.658623  -2.928730   0.490336    0.000181   0.002482   0.001661
+   1 C      -0.484786   1.114569  -0.710290    1.539230  -1.832266   3.206245
+   2 F      -0.455069   2.908971   0.704942    0.145564  -1.076368  -0.456347
+   3 H       0.056447   1.488411   0.198987   -1.010076  -0.655998  -1.128027
+   4 H       0.543298   0.944133  -2.234849    0.001566  -0.144129   0.143347
+   5 H      -1.871203   0.713490   0.100616    0.657713  -0.037476  -0.037489
+   6 Cl      0.080033  -0.418221   0.182751   -1.333997   3.746236  -1.727729
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
- neb: finished bead                     5
- neb: final energy  -595.63699990223517     
- neb: running bead                     6
+ string: finished bead   4 energy=       -592.217794
+ string: running bead                     5
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.54220486    1.13843250   -0.73392095     2.000
+     2   -0.77221628    1.84327368    0.30402367     1.720
+     3    0.08246287    1.43613890    0.14762238     1.300
+     4    0.60746466    0.95205787   -2.11232676     1.300
+     5   -1.59440479    0.81438096    0.38430565     1.300
+     6   -0.19408594    0.27090110    0.02015690     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     21,     0 )       0
+    2 (     14,     0 )       0
+    3 (      0,     0 )       0
+    4 (     11,     0 )       0
+    5 (      5,     0 )       0
+    6 (     22,     0 )       0
+ number of -cosmo- surface points =       73
+ molecular surface =     61.811 angstrom**2
+ molecular volume  =     39.715 angstrom**3
+ G(cav/disp)       =      1.169 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -63936,31 +59622,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.36648971    1.35037072   -0.40321546     2.000
-     2    0.12109157    5.37344651    1.43208823     1.720
-     3    0.38526925    2.28540647    1.10851297     1.300
-     4    0.61663038    1.29978824   -2.15441076     1.300
-     5   -2.32244200    0.90399570   -0.46278747     1.300
-     6    0.68819703   -2.74475620    0.57739346     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   177 )     177
-    2 (     26,   444 )     444
-    3 (      7,    47 )      47
-    4 (     13,   155 )     155
-    5 (     14,   148 )     148
-    6 (     28,   475 )     475
- number of -cosmo- surface points =      109
- molecular surface =     90.502 angstrom**2
- molecular volume  =     55.871 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -63996,7 +59657,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at     143.1s
+ Forming initial guess at     146.4s
 
 
  Loading old vectors from job with title :
@@ -64004,7 +59665,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     143.1s
+ Starting SCF solution at     146.4s
 
 
 
@@ -64017,290 +59678,305 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 110 long, buffer is 109
-rtdb_seq_get: "cosmo:qrawe" is 110 long, buffer is 109
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.896D+04 #integrals = 1.776D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6348881069  1.21D-03  4.39D-04    140.4
-                 2     -595.6348890352  7.77D-05  4.81D-05    140.5
-                 3     -595.6348892554  7.60D-06  4.35D-06    140.6
-                 4     -595.6348895830  2.70D-06  1.31D-06    140.7
-                 5     -595.6348893199  2.60D-06  1.06D-06    140.7
-                 6     -595.6348894731  8.84D-07  5.35D-07    140.8
+                 1     -578.6178263677  4.03D+00  1.24D+00    146.4
+                 2     -578.9507274238  9.66D-01  2.46D-01    146.5
+                 3     -578.9936099735  4.51D-01  1.50D-01    146.6
+                 4     -579.0018240609  2.79D-01  1.00D-01    146.7
+                 5     -579.0041304451  9.15D-02  2.77D-02    146.8
+                 6     -579.0047247567  1.03D-02  6.59D-03    146.9
+                 7     -579.0047901792  5.04D-03  2.20D-03    147.1
+                 8     -579.0047999764  2.11D-03  8.65D-04    147.4
+                 9     -579.0048016280  8.81D-04  3.48D-04    147.6
+                10     -579.0048019077  3.75D-04  1.42D-04    147.9
+                11     -579.0048019620  1.62D-04  5.87D-05    148.2
+                12     -579.0048019727  7.17D-05  2.60D-05    148.5
+                13     -579.0048019770  3.22D-05  1.32D-05    148.8
+                14     -579.0048019729  1.46D-05  6.54D-06    149.0
+                15     -579.0048019778  6.69D-06  3.18D-06    149.2
+                16     -579.0048019770  3.08D-06  1.53D-06    149.4
+                17     -579.0048019753  1.43D-06  7.43D-07    149.6
+                18     -579.0048019758  6.60D-07  3.66D-07    149.7
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6348894731
- (electrostatic) solvation energy =       595.6348894731 (******** kcal/mol)
+                 sol phase energy =      -579.0048019758
+ (electrostatic) solvation energy =       579.0048019758 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.634889473086
-      One-electron energy =  -1001.805466571548
-      Two-electron energy =    318.909843538495
- Nuclear repulsion energy =     80.839004805991
-             COSMO energy =      6.421728753976
+         Total SCF energy =   -579.004801975753
+      One-electron energy =  -1343.781540158782
+      Two-electron energy =    473.977429581999
+ Nuclear repulsion energy =    282.630066710108
+             COSMO energy =      8.169241890922
 
-        Time for solution =      0.5s
+        Time for solution =      3.3s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0320
-    2  -25.8455
-    3  -11.2408
-    4  -10.4216
-    5   -7.8849
-    6   -7.8833
-    7   -7.8833
-    8   -1.2701
-    9   -1.0206
-   10   -0.9297
-   11   -0.6342
-   12   -0.6183
-   13   -0.4306
-   14   -0.4062
-   15   -0.4049
-   16   -0.3752
-   17   -0.3705
-   18   -0.3412
-   19    0.1201
-   20    0.3031
-   21    0.3496
-   22    0.4428
-   23    0.7344
-   24    0.8168
-   25    0.8243
-   26    0.9064
-   27    0.9427
-   28    0.9526
+    1 -104.9721
+    2  -27.0192
+    3  -12.9930
+    4  -11.5692
+    5   -9.0132
+    6   -8.9771
+    7   -8.9532
+    8   -3.8076
+    9   -2.5729
+   10   -1.9976
+   11   -1.6258
+   12   -1.4778
+   13   -0.9223
+   14   -0.8080
+   15   -0.4849
+   16   -0.4070
+   17   -0.2444
+   18   -0.0681
+   19    0.2742
+   20    0.3719
+   21    0.4330
+   22    0.4721
+   23    0.5536
+   24    0.6439
+   25    0.7143
+   26    0.8715
+   27    0.9465
+   28    1.1285
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.270084D+00
-              MO Center=  6.4D-02,  2.8D+00,  7.5D-01, r^2= 4.0D-01
+ Vector    9  Occ=2.000000D+00  E=-2.572861D+00
+              MO Center= -4.1D-01,  7.2D-01,  3.4D-02, r^2= 3.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.820285  2 F  s                 10     -0.251930  2 F  s          
-    11      0.230167  2 F  s          
+    19      0.642472  3 H  s                  6      0.472093  1 C  s          
+    15     -0.381201  2 F  s                 12      0.379168  2 F  px         
+     3      0.329180  1 C  px                23     -0.261039  5 H  s          
+    34     -0.241492  6 Cl s                  9      0.236275  1 C  pz         
+    24     -0.216974  5 H  s                 30     -0.211140  6 Cl s          
 
- Vector    9  Occ=2.000000D+00  E=-1.020617D+00
-              MO Center=  1.9D-01, -7.9D-01,  1.4D-01, r^2= 1.8D+00
+ Vector   10  Occ=2.000000D+00  E=-1.997605D+00
+              MO Center= -3.8D-01,  8.6D-01,  6.0D-02, r^2= 3.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.478806  6 Cl s                 34      0.429730  6 Cl s          
-    26     -0.388529  6 Cl s                  6      0.329254  1 C  s          
+    34      0.808448  6 Cl s                  6     -0.581332  1 C  s          
+    14      0.531716  2 F  pz                 4     -0.388812  1 C  py         
+    26     -0.233469  6 Cl s                 20     -0.210848  3 H  s          
+     5     -0.198966  1 C  pz                30      0.185114  6 Cl s          
+    13     -0.183544  2 F  py                 8      0.169814  1 C  py         
 
- Vector   10  Occ=2.000000D+00  E=-9.296776D-01
-              MO Center= -4.0D-02,  1.1D-01, -7.7D-02, r^2= 2.3D+00
+ Vector   11  Occ=2.000000D+00  E=-1.625790D+00
+              MO Center= -4.4D-01,  1.1D+00,  2.1D-01, r^2= 3.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.535816  1 C  s                 34     -0.344359  6 Cl s          
-    30     -0.306815  6 Cl s                 26      0.260627  6 Cl s          
-     2      0.199332  1 C  s                  1     -0.182153  1 C  s          
+    15      0.997542  2 F  s                  6     -0.655816  1 C  s          
+    34      0.562512  6 Cl s                 13      0.447617  2 F  py         
+     5     -0.322481  1 C  pz                14      0.224127  2 F  pz         
+    36      0.156204  6 Cl py         
 
- Vector   11  Occ=2.000000D+00  E=-6.342305D-01
-              MO Center= -1.1D-01,  9.1D-01, -2.3D-02, r^2= 1.4D+00
+ Vector   12  Occ=2.000000D+00  E=-1.477839D+00
+              MO Center= -1.0D-01,  3.1D-01, -4.3D-01, r^2= 5.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.338768  1 C  pz                 9      0.263389  1 C  pz         
-    19      0.250358  3 H  s                  3      0.178080  1 C  px         
-     4      0.152923  1 C  py         
+    30     -0.386323  6 Cl s                 26      0.371338  6 Cl s          
+    15      0.367728  2 F  s                 34     -0.336579  6 Cl s          
+     6     -0.257258  1 C  s                 33      0.237424  6 Cl pz         
+     2     -0.233148  1 C  s                  1      0.219459  1 C  s          
+     4      0.206521  1 C  py                20      0.196027  3 H  s          
 
- Vector   12  Occ=2.000000D+00  E=-6.183390D-01
-              MO Center= -2.9D-01,  6.3D-01, -4.1D-01, r^2= 1.2D+00
+ Vector   13  Occ=2.000000D+00  E=-9.222898D-01
+              MO Center= -3.2D-01,  4.6D-01, -1.2D-01, r^2= 7.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.349264  1 C  px                 7      0.259503  1 C  px         
-    21      0.231196  4 H  s                 23     -0.229373  5 H  s          
-     5     -0.203560  1 C  pz                22      0.164245  4 H  s          
-    24     -0.160359  5 H  s                  9     -0.151065  1 C  pz         
+     3      0.505746  1 C  px                31      0.433907  6 Cl px         
+    16     -0.408593  2 F  px                12     -0.401965  2 F  px         
+    34     -0.268176  6 Cl s                 32      0.264793  6 Cl py         
+    17     -0.247728  2 F  py                13     -0.232079  2 F  py         
+    27     -0.199246  6 Cl px                15      0.185395  2 F  s          
 
- Vector   13  Occ=2.000000D+00  E=-4.306198D-01
-              MO Center=  2.3D-01, -6.2D-01,  2.6D-01, r^2= 3.4D+00
+ Vector   14  Occ=2.000000D+00  E=-8.079991D-01
+              MO Center=  5.6D-04,  4.2D-02,  2.2D-01, r^2= 8.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.466395  6 Cl py                36      0.434861  6 Cl py         
-    28     -0.221899  6 Cl py                 8     -0.177339  1 C  py         
-    17      0.160152  2 F  py         
+    34      0.632767  6 Cl s                 30      0.566246  6 Cl s          
+    33      0.434638  6 Cl pz                 4      0.302642  1 C  py         
+    15     -0.300528  2 F  s                 31      0.236197  6 Cl px         
+     6     -0.218387  1 C  s                 29     -0.217742  6 Cl pz         
+    26     -0.165017  6 Cl s                 14     -0.160421  2 F  pz         
 
- Vector   14  Occ=2.000000D+00  E=-4.061550D-01
-              MO Center=  3.6D-01, -1.4D+00,  3.1D-01, r^2= 1.6D+00
+ Vector   15  Occ=2.000000D+00  E=-4.849257D-01
+              MO Center= -1.8D-01,  3.4D-01, -1.4D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.498399  6 Cl pz                37      0.487225  6 Cl pz         
-    31      0.257162  6 Cl px                35      0.251485  6 Cl px         
-    29     -0.234674  6 Cl pz         
+    20      0.761316  3 H  s                 31      0.544412  6 Cl px         
+     3     -0.457544  1 C  px                 7     -0.403565  1 C  px         
+    35      0.384962  6 Cl px                 4     -0.374482  1 C  py         
+    15      0.373059  2 F  s                 33     -0.373141  6 Cl pz         
+    24     -0.353886  5 H  s                  5      0.310817  1 C  pz         
 
- Vector   15  Occ=2.000000D+00  E=-4.048524D-01
-              MO Center=  3.5D-01, -1.4D+00,  3.0D-01, r^2= 1.4D+00
+ Vector   16  Occ=2.000000D+00  E=-4.069753D-01
+              MO Center= -3.5D-01,  5.0D-01, -2.8D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.502157  6 Cl px                35      0.490856  6 Cl px         
-    33     -0.270768  6 Cl pz                37     -0.264637  6 Cl pz         
-    27     -0.236249  6 Cl px         
+    34      1.076097  6 Cl s                 24     -0.708542  5 H  s          
+     6     -0.632301  1 C  s                  3     -0.622863  1 C  px         
+     7     -0.568052  1 C  px                36      0.435178  6 Cl py         
+     5     -0.391451  1 C  pz                 9     -0.368768  1 C  pz         
+    33      0.339659  6 Cl pz                23     -0.289144  5 H  s          
 
- Vector   16  Occ=2.000000D+00  E=-3.752100D-01
-              MO Center=  6.3D-02,  2.8D+00,  7.5D-01, r^2= 4.9D-01
+ Vector   17  Occ=2.000000D+00  E=-2.444212D-01
+              MO Center= -4.7D-02,  1.6D-01, -3.0D-01, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.548854  2 F  px                12      0.439837  2 F  px         
-    18     -0.318390  2 F  pz                14     -0.255148  2 F  pz         
+     6      1.182071  1 C  s                 15     -1.120152  2 F  s          
+    34     -0.976844  6 Cl s                 36      0.574487  6 Cl py         
+    22     -0.568632  4 H  s                 32      0.514737  6 Cl py         
+     8     -0.507892  1 C  py                24      0.420563  5 H  s          
+    17      0.363044  2 F  py                23      0.317502  5 H  s          
 
- Vector   17  Occ=2.000000D+00  E=-3.705263D-01
-              MO Center=  7.0D-02,  2.7D+00,  7.4D-01, r^2= 8.8D-01
+ Vector   18  Occ=2.000000D+00  E=-6.807658D-02
+              MO Center=  4.2D-01,  6.3D-01, -6.4D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.496987  2 F  pz                14      0.396753  2 F  pz         
-    16      0.316589  2 F  px                12      0.254202  2 F  px         
-    20      0.233103  3 H  s                 17     -0.195857  2 F  py         
-     6     -0.178798  1 C  s                 13     -0.166407  2 F  py         
+    20     -2.474600  3 H  s                  6      2.314537  1 C  s          
+    34      1.480015  6 Cl s                 22     -1.433547  4 H  s          
+    24     -1.033593  5 H  s                 15      0.602601  2 F  s          
+    37      0.504847  6 Cl pz                 7      0.472208  1 C  px         
+     9     -0.403001  1 C  pz                35     -0.360720  6 Cl px         
 
- Vector   18  Occ=2.000000D+00  E=-3.412218D-01
-              MO Center=  1.0D-01,  2.1D+00,  6.5D-01, r^2= 3.0D+00
+ Vector   19  Occ=0.000000D+00  E= 2.742311D-01
+              MO Center= -1.0D+00,  3.9D-01, -1.8D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.534759  2 F  py                13      0.429789  2 F  py         
-    36     -0.250810  6 Cl py                 6      0.219471  1 C  s          
-    32     -0.214786  6 Cl py                18      0.198255  2 F  pz         
-     9      0.157172  1 C  pz                14      0.156408  2 F  pz         
+    24     -2.961962  5 H  s                  6      2.706699  1 C  s          
+    20     -2.105967  3 H  s                  9      1.378936  1 C  pz         
+    34      1.022357  6 Cl s                 36      0.877847  6 Cl py         
+    35     -0.819168  6 Cl px                37      0.751906  6 Cl pz         
+    22      0.716836  4 H  s                  7      0.537807  1 C  px         
 
- Vector   19  Occ=0.000000D+00  E= 1.201191D-01
-              MO Center= -9.8D-02,  4.2D-01, -1.1D-01, r^2= 2.3D+00
+ Vector   20  Occ=0.000000D+00  E= 3.718756D-01
+              MO Center=  2.8D-01,  8.6D-01, -6.4D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.743470  1 C  py                36      0.416004  6 Cl py         
-     4      0.406024  1 C  py                32      0.236143  6 Cl py         
-     6     -0.190485  1 C  s                  7     -0.180993  1 C  px         
-    34      0.167893  6 Cl s          
+    20      7.703811  3 H  s                 34     -3.917218  6 Cl s          
+     6     -2.139833  1 C  s                 36     -2.093495  6 Cl py         
+     9     -1.566583  1 C  pz                22     -1.146336  4 H  s          
+    35     -0.751453  6 Cl px                17     -0.361765  2 F  py         
+    16     -0.262655  2 F  px                 7      0.219786  1 C  px         
 
- Vector   20  Occ=0.000000D+00  E= 3.031256D-01
-              MO Center= -4.1D-01,  5.8D-01, -6.8D-01, r^2= 3.0D+00
+ Vector   21  Occ=0.000000D+00  E= 4.329517D-01
+              MO Center= -2.6D-01,  2.7D-01,  3.8D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.099534  1 C  s                 22     -1.384884  4 H  s          
-    24     -1.326656  5 H  s                  9     -0.547459  1 C  pz         
-    20     -0.314284  3 H  s                  7     -0.266709  1 C  px         
-     1     -0.150912  1 C  s          
+    34     14.210396  6 Cl s                  6     -6.437460  1 C  s          
+    20     -5.692698  3 H  s                 36      3.750444  6 Cl py         
+    24     -3.374800  5 H  s                 37     -3.014667  6 Cl pz         
+     8      2.768326  1 C  py                35     -1.525154  6 Cl px         
+     9      0.970862  1 C  pz                15     -0.727221  2 F  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.495567D-01
-              MO Center= -4.8D-01,  5.8D-01, -6.7D-01, r^2= 2.7D+00
+ Vector   22  Occ=0.000000D+00  E= 4.721009D-01
+              MO Center= -1.6D-01, -1.2D-01, -2.0D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.579753  5 H  s                 22      1.532271  4 H  s          
-     7     -1.261798  1 C  px                 9      0.724160  1 C  pz         
-     3     -0.256826  1 C  px                 8     -0.168303  1 C  py         
+    34     12.942778  6 Cl s                  6    -10.533638  1 C  s          
+    36      4.011424  6 Cl py                24     -3.114406  5 H  s          
+    35     -2.782752  6 Cl px                 9     -1.642334  1 C  pz         
+    37     -1.286084  6 Cl pz                20     -0.981084  3 H  s          
+     7     -0.674894  1 C  px                 8      0.520950  1 C  py         
 
- Vector   22  Occ=0.000000D+00  E= 4.427925D-01
-              MO Center=  2.4D-01,  1.2D+00,  6.4D-01, r^2= 2.1D+00
+ Vector   23  Occ=0.000000D+00  E= 5.535858D-01
+              MO Center= -7.4D-02,  4.6D-01, -3.3D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.457369  3 H  s                  9     -1.246342  1 C  pz         
-     6     -1.085102  1 C  s                  8     -0.680124  1 C  py         
-     7     -0.644265  1 C  px                24     -0.472925  5 H  s          
-    22     -0.442170  4 H  s                 15     -0.304129  2 F  s          
-    17      0.270535  2 F  py                 5     -0.193064  1 C  pz         
+    34      6.628613  6 Cl s                  6     -4.806661  1 C  s          
+    36      2.729646  6 Cl py                20     -2.513396  3 H  s          
+    22     -2.226786  4 H  s                 37     -1.674122  6 Cl pz         
+    24      1.510744  5 H  s                  9     -1.435701  1 C  pz         
+     7      1.359210  1 C  px                15      1.061318  2 F  s          
 
- Vector   23  Occ=0.000000D+00  E= 7.344056D-01
-              MO Center=  4.5D-01, -1.7D+00,  3.8D-01, r^2= 2.0D+00
+ Vector   24  Occ=0.000000D+00  E= 6.439144D-01
+              MO Center= -3.6D-01,  4.7D-01, -2.6D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.724438  6 Cl s                 34     -1.626193  6 Cl s          
-    26     -0.402848  6 Cl s                 32     -0.392838  6 Cl py         
-    36      0.324424  6 Cl py                 6     -0.218923  1 C  s          
+    34     16.724026  6 Cl s                  6     -9.762617  1 C  s          
+    20     -7.631113  3 H  s                 36      4.932524  6 Cl py         
+     8      3.069938  1 C  py                 9     -2.504294  1 C  pz         
+    22     -1.622203  4 H  s                 37     -1.293999  6 Cl pz         
+     7      0.875355  1 C  px                35     -0.847384  6 Cl px         
 
- Vector   24  Occ=0.000000D+00  E= 8.167591D-01
-              MO Center=  2.2D-01, -9.4D-01,  1.7D-01, r^2= 2.7D+00
+ Vector   25  Occ=0.000000D+00  E= 7.142782D-01
+              MO Center= -5.3D-02,  3.0D-01,  6.4D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.932889  6 Cl pz                37     -0.821728  6 Cl pz         
-     9     -0.577355  1 C  pz                32      0.384380  6 Cl py         
-    31      0.380255  6 Cl px                36     -0.361189  6 Cl py         
-    35     -0.331646  6 Cl px                19      0.309773  3 H  s          
-     5      0.279604  1 C  pz                 8     -0.273766  1 C  py         
+    34      7.010392  6 Cl s                  6     -4.820845  1 C  s          
+    36      2.128272  6 Cl py                 7     -2.048768  1 C  px         
+    24     -1.844862  5 H  s                  9     -0.969925  1 C  pz         
+    20     -0.896243  3 H  s                 35      0.888033  6 Cl px         
+     3      0.788044  1 C  px                31     -0.790726  6 Cl px         
 
- Vector   25  Occ=0.000000D+00  E= 8.242576D-01
-              MO Center=  2.8D-01, -9.7D-01,  2.2D-01, r^2= 2.7D+00
+ Vector   26  Occ=0.000000D+00  E= 8.714645D-01
+              MO Center= -1.5D-01,  1.6D-01, -2.2D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.980305  6 Cl px                35     -0.877785  6 Cl px         
-     7     -0.544573  1 C  px                33     -0.464579  6 Cl pz         
-    37      0.418366  6 Cl pz                27     -0.285647  6 Cl px         
-     3      0.260183  1 C  px                23     -0.258675  5 H  s          
-     9      0.254507  1 C  pz                21      0.246415  4 H  s          
+    34     17.989864  6 Cl s                  6     -9.168831  1 C  s          
+    20     -7.189600  3 H  s                 36      3.916057  6 Cl py         
+     8      2.518856  1 C  py                22     -2.206530  4 H  s          
+    37     -2.197585  6 Cl pz                 9     -1.963760  1 C  pz         
+    35     -1.498970  6 Cl px                 7      1.280690  1 C  px         
 
- Vector   26  Occ=0.000000D+00  E= 9.064221D-01
-              MO Center=  1.4D-01, -7.2D-01,  6.9D-02, r^2= 3.3D+00
+ Vector   27  Occ=0.000000D+00  E= 9.464683D-01
+              MO Center= -3.6D-01,  4.0D-01, -9.6D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.216098  6 Cl py                32     -1.000868  6 Cl py         
-    34      0.807202  6 Cl s                 30     -0.645662  6 Cl s          
-     8      0.635477  1 C  py                35     -0.346875  6 Cl px         
-     9     -0.295564  1 C  pz                31      0.295174  6 Cl px         
-    21     -0.290296  4 H  s                 37     -0.291475  6 Cl pz         
+    34     15.629718  6 Cl s                 20     -9.011665  3 H  s          
+    24     -5.951943  5 H  s                 36      3.987565  6 Cl py         
+     9      3.693338  1 C  pz                 8      2.246642  1 C  py         
+    30     -2.144958  6 Cl s                  6     -2.131883  1 C  s          
+    35     -2.023600  6 Cl px                22      1.637518  4 H  s          
 
- Vector   27  Occ=0.000000D+00  E= 9.427433D-01
-              MO Center=  1.1D-02,  2.9D-01,  2.4D-02, r^2= 3.1D+00
+ Vector   28  Occ=0.000000D+00  E= 1.128453D+00
+              MO Center= -4.6D-01,  6.6D-01, -1.5D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.247249  1 C  px                 3     -0.634676  1 C  px         
-    35     -0.614149  6 Cl px                 9     -0.592941  1 C  pz         
-    31      0.514759  6 Cl px                23      0.450124  5 H  s          
-    21     -0.405426  4 H  s                 37      0.306983  6 Cl pz         
-     5      0.302709  1 C  pz                33     -0.259114  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.526110D-01
-              MO Center= -1.3D-01,  6.8D-02, -1.9D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.273312  1 C  pz                 5     -0.661271  1 C  pz         
-    37     -0.663940  6 Cl pz                 7      0.567507  1 C  px         
-    33      0.561674  6 Cl pz                 8      0.433600  1 C  py         
-    19     -0.431091  3 H  s                  3     -0.315977  1 C  px         
-    35     -0.307042  6 Cl px                20     -0.261713  3 H  s          
+     6      2.634652  1 C  s                 34     -1.815354  6 Cl s          
+    37      1.292485  6 Cl pz                30     -1.171818  6 Cl s          
+    23      1.158522  5 H  s                  9     -0.975140  1 C  pz         
+    31      0.872274  6 Cl px                15      0.812826  2 F  s          
+    32     -0.771318  6 Cl py                 7      0.576438  1 C  px         
 
 
  center of mass
  --------------
- x =   0.29913082 y =   0.38896077 z =   0.59484944
+ x =  -0.41854683 y =   0.88970189 z =  -0.05680459
 
  moments of inertia (a.u.)
  ------------------
-         865.529760737749          68.078559609361          -6.861811700873
-          68.078559609361          52.540020340865         -67.591568420792
-          -6.861811700873         -67.591568420792         849.485014230920
+          44.397223750205          11.203688482390           3.360621233380
+          11.203688482390          19.708001418953          -2.800420242584
+           3.360621233380          -2.800420242584          38.747327860964
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.44   1.99  0.43  1.45  1.17  1.41
-    2 F    9     9.80   1.98  0.42  2.47  1.58  3.35
-    3 H    1     0.65   0.46  0.19
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.71   0.48  0.23
-    6 Cl  17    17.68   2.00  1.96  5.91  1.07  2.94  0.95  2.85
+    1 C    6     4.57   2.04  0.69  3.88 -1.40 -0.64
+    2 F    9     7.52   1.99  0.61  3.46  0.98  0.47
+    3 H    1     2.37   1.18  1.19
+    4 H    1     2.47   0.37  2.10
+    5 H    1     1.52   0.92  0.60
+    6 Cl  17    17.55   2.00  1.96  5.94  1.14  3.19  1.58  1.74
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -64309,19 +59985,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.840873      0.000000      9.269693
-     1   0 1 0     -1.649693      0.000000     14.291578
-     1   0 0 1     -1.867543      0.000000     18.776505
+     1   1 0 0     -2.048225      0.000000    -14.407114
+     1   0 1 0      0.181033      0.000000     31.227955
+     1   0 0 1      2.788600      0.000000     -2.905044
 
-     2   2 0 0    -19.591623      0.000000     14.911716
-     2   1 1 0      0.680577      0.000000    -29.642624
-     2   1 0 1     -0.437280      0.000000      9.375896
-     2   0 2 0    -47.955729      0.000000    406.608765
-     2   0 1 1     -5.397871      0.000000     38.363398
-     2   0 0 2    -21.241736      0.000000     31.185360
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -22.180740      0.000000     10.689098
+     2   1 1 0     -2.707233      0.000000    -18.009746
+     2   1 0 1      3.192920      0.000000     -1.675571
+     2   0 2 0    -19.659469      0.000000     43.234803
+     2   0 1 1      2.616698      0.000000     -1.362778
+     2   0 0 2    -27.816954      0.000000      8.702028
 
                               NWChem Gradients Module
                               -----------------------
@@ -64338,42 +60011,67 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.366490   1.350371  -0.403215   -0.010116   0.055729  -0.017759
-   2 F       0.121092   5.373447   1.432088    0.001527   0.003133   0.004395
-   3 H       0.385269   2.285406   1.108513   -0.014676  -0.025327  -0.032514
-   4 H       0.616630   1.299788  -2.154411   -0.001012  -0.007633   0.006133
-   5 H      -2.322442   0.903996  -0.462787    0.022053  -0.014801   0.037016
-   6 Cl      0.688197  -2.744756   0.577393    0.002223  -0.011100   0.002730
+   1 C      -0.542205   1.138432  -0.733921    3.623839  -6.826212  15.920583
+   2 F      -0.772216   1.843274   0.304024    4.396266 -10.470220  -6.418923
+   3 H       0.082463   1.436139   0.147622   -4.086770  -2.484645  -0.925940
+   4 H       0.607465   0.952058  -2.112327   -0.182578  -0.165058   0.385167
+   5 H      -1.594405   0.814381   0.384306    2.428609   0.798139  -0.728241
+   6 Cl     -0.194086   0.270901   0.020157   -6.179367  19.147995  -8.232645
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
- neb: finished bead                     6
- neb: final energy  -595.63488947308622     
- neb: running bead                     7
+ string: finished bead   5 energy=       -579.004802
+ string: running bead                     6
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.57253827    0.96213188   -0.82522549     2.000
+     2    0.14358713    1.26039154    1.04960341     1.720
+     3   -0.17040318    1.59056587   -0.02818592     1.300
+     4    0.60748661    0.95258652   -2.11196834     1.300
+     5   -1.59195348    0.98428832    0.41041185     1.300
+     6   -0.51566052   -0.02972009   -0.18457154     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     21,     0 )       0
+    2 (     17,     0 )       0
+    3 (      0,     0 )       0
+    4 (     11,     0 )       0
+    5 (      6,     0 )       0
+    6 (     22,     0 )       0
+ number of -cosmo- surface points =       77
+ molecular surface =     65.318 angstrom**2
+ molecular volume  =     41.524 angstrom**3
+ G(cav/disp)       =      1.187 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -64382,31 +60080,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.38330006    1.18209987   -0.46744516     2.000
-     2    0.28882947    5.45532899    1.74258226     1.720
-     3    0.27152432    2.38670890    0.94408555     1.300
-     4    0.57618082    1.18735426   -2.24217516     1.300
-     5   -2.36098070    0.80054176   -0.56912291     1.300
-     6    0.73000266   -2.54378234    0.68965638     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   177 )     177
-    2 (     28,   464 )     464
-    3 (      5,    25 )      25
-    4 (     14,   158 )     158
-    5 (     14,   152 )     152
-    6 (     27,   461 )     461
- number of -cosmo- surface points =      110
- molecular surface =     90.011 angstrom**2
- molecular volume  =     55.532 angstrom**3
- G(cav/disp)       =      1.310 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -64442,7 +60115,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at     144.1s
+ Forming initial guess at     149.9s
 
 
  Loading old vectors from job with title :
@@ -64450,7 +60123,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     144.1s
+ Starting SCF solution at     149.9s
 
 
 
@@ -64464,285 +60137,298 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.881D+04 #integrals = 1.769D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6425156902  1.23D-03  4.85D-04    141.4
-                 2     -595.6425154963  3.00D-05  2.22D-05    141.5
-                 3     -595.6425155527  1.99D-06  1.57D-06    141.6
-                 4     -595.6425154471  5.71D-07  2.23D-07    141.6
+                 1     -582.7633544572  4.02D+00  1.38D+00    149.9
+                 2     -583.1402413605  1.04D+00  3.26D-01    150.0
+                 3     -583.2092904531  6.04D-01  2.94D-01    150.1
+                 4     -583.2234587411  3.15D-01  1.69D-01    150.2
+                 5     -583.2270437613  1.19D-01  7.11D-02    150.3
+                 6     -583.2276227763  1.39D-02  1.00D-02    150.4
+                 7     -583.2277726942  8.55D-03  4.68D-03    150.6
+                 8     -583.2278200782  7.53D-04  2.06D-04    150.8
+                 9     -583.2278201611  1.10D-04  3.46D-05    151.1
+                10     -583.2278201651  2.68D-05  1.25D-05    151.3
+                11     -583.2278201647  1.13D-05  5.65D-06    151.5
+                12     -583.2278201643  2.06D-06  7.70D-07    151.8
+                13     -583.2278201645  7.03D-07  3.90D-07    151.9
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6425154471
- (electrostatic) solvation energy =       595.6425154471 (******** kcal/mol)
+                 sol phase energy =      -583.2278201645
+ (electrostatic) solvation energy =       583.2278201645 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.642515447093
-      One-electron energy =  -1003.198242710639
-      Two-electron energy =    319.549040970845
- Nuclear repulsion energy =     81.597086856479
-             COSMO energy =      6.409599436222
+         Total SCF energy =   -583.227820164457
+      One-electron energy =  -1296.238938555036
+      Two-electron energy =    454.487574912591
+ Nuclear repulsion energy =    250.484505762742
+             COSMO energy =      8.039037715246
 
-        Time for solution =      0.4s
+        Time for solution =      2.1s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0549
-    2  -25.8213
-    3  -11.2269
-    4  -10.4454
-    5   -7.9089
-    6   -7.9066
-    7   -7.9065
-    8   -1.2490
-    9   -1.0469
-   10   -0.9216
-   11   -0.6177
-   12   -0.6089
-   13   -0.4505
-   14   -0.4217
-   15   -0.4199
-   16   -0.3562
-   17   -0.3544
-   18   -0.3329
-   19    0.1332
-   20    0.3055
-   21    0.3480
-   22    0.4806
-   23    0.7315
-   24    0.8105
-   25    0.8168
-   26    0.8845
-   27    0.9467
-   28    0.9596
+    1 -104.8948
+    2  -26.4369
+    3  -12.5687
+    4  -11.3473
+    5   -8.8912
+    6   -8.8680
+    7   -8.8318
+    8   -3.0084
+    9   -1.7016
+   10   -1.6317
+   11   -1.3940
+   12   -1.2271
+   13   -0.9724
+   14   -0.6555
+   15   -0.5378
+   16   -0.3072
+   17   -0.2707
+   18   -0.0868
+   19    0.2729
+   20    0.3234
+   21    0.4729
+   22    0.5064
+   23    0.5506
+   24    0.6904
+   25    0.7505
+   26    0.7985
+   27    0.8799
+   28    0.9117
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.248964D+00
-              MO Center=  1.5D-01,  2.9D+00,  9.2D-01, r^2= 3.9D-01
+ Vector    9  Occ=2.000000D+00  E=-1.701601D+00
+              MO Center= -3.4D-01,  4.6D-01,  5.8D-02, r^2= 6.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.822432  2 F  s                 10     -0.252342  2 F  s          
-    11      0.229653  2 F  s          
+    34     -0.476642  6 Cl s                  6      0.452670  1 C  s          
+     3      0.393492  1 C  px                23     -0.300266  5 H  s          
+    31      0.278445  6 Cl px                30     -0.222405  6 Cl s          
+    12      0.219358  2 F  px                27     -0.211125  6 Cl px         
+    16      0.194719  2 F  px                 9      0.186245  1 C  pz         
 
- Vector    9  Occ=2.000000D+00  E=-1.046899D+00
-              MO Center=  2.2D-01, -8.2D-01,  1.9D-01, r^2= 1.5D+00
+ Vector   10  Occ=2.000000D+00  E=-1.631730D+00
+              MO Center=  4.3D-03,  4.5D-01,  3.8D-01, r^2= 5.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.498911  6 Cl s                 34      0.430574  6 Cl s          
-    26     -0.401466  6 Cl s                  6      0.313846  1 C  s          
+    15      0.482718  2 F  s                 19     -0.394561  3 H  s          
+    13     -0.341094  2 F  py                17     -0.259753  2 F  py         
+     5     -0.253141  1 C  pz                30      0.246339  6 Cl s          
+    14      0.173011  2 F  pz         
 
- Vector   10  Occ=2.000000D+00  E=-9.215758D-01
-              MO Center= -8.0D-02,  1.7D-01, -1.3D-01, r^2= 2.1D+00
+ Vector   11  Occ=2.000000D+00  E=-1.393953D+00
+              MO Center= -1.5D-01,  3.1D-01, -1.4D-01, r^2= 9.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.570256  1 C  s                 34     -0.328032  6 Cl s          
-    30     -0.287357  6 Cl s                 26      0.241943  6 Cl s          
-     2      0.194915  1 C  s                  1     -0.186650  1 C  s          
+    15      0.583450  2 F  s                 30     -0.434103  6 Cl s          
+    26      0.398516  6 Cl s                  6     -0.363679  1 C  s          
+     1      0.210556  1 C  s                 34     -0.208276  6 Cl s          
+    20      0.196017  3 H  s                  2     -0.177963  1 C  s          
+     4      0.172432  1 C  py         
 
- Vector   11  Occ=2.000000D+00  E=-6.177014D-01
-              MO Center= -1.4D-01,  8.2D-01, -4.4D-02, r^2= 1.4D+00
+ Vector   12  Occ=2.000000D+00  E=-1.227052D+00
+              MO Center= -4.1D-02,  6.2D-01,  2.3D-01, r^2= 9.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.308973  1 C  pz                 9      0.256473  1 C  pz         
-    19      0.244522  3 H  s                  4      0.187337  1 C  py         
-     3      0.181324  1 C  px                 8      0.150855  1 C  py         
+    34      0.468129  6 Cl s                 15      0.452685  2 F  s          
+    13      0.327133  2 F  py                33     -0.308915  6 Cl pz         
+     5     -0.254762  1 C  pz                14      0.223306  2 F  pz         
+    17      0.210039  2 F  py                32     -0.193838  6 Cl py         
+    29      0.165998  6 Cl pz                36      0.157768  6 Cl py         
 
- Vector   12  Occ=2.000000D+00  E=-6.088571D-01
-              MO Center= -2.8D-01,  5.3D-01, -4.5D-01, r^2= 1.3D+00
+ Vector   13  Occ=2.000000D+00  E=-9.723954D-01
+              MO Center= -1.2D-02,  5.9D-01,  2.3D-01, r^2= 7.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.331301  1 C  px                 7      0.253174  1 C  px         
-    21      0.233381  4 H  s                 23     -0.217157  5 H  s          
-     5     -0.215647  1 C  pz                22      0.170861  4 H  s          
-     9     -0.166755  1 C  pz                24     -0.160366  5 H  s          
+    16      0.536674  2 F  px                12      0.498062  2 F  px         
+     3     -0.410663  1 C  px                34      0.310097  6 Cl s          
+     6     -0.199419  1 C  s                  5      0.179973  1 C  pz         
+    31     -0.157941  6 Cl px         
 
- Vector   13  Occ=2.000000D+00  E=-4.504868D-01
-              MO Center=  2.5D-01, -7.9D-01,  2.5D-01, r^2= 2.5D+00
+ Vector   14  Occ=2.000000D+00  E=-6.555390D-01
+              MO Center= -2.4D-01, -5.2D-02, -1.3D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.473809  6 Cl py                36      0.418185  6 Cl py         
-    28     -0.224745  6 Cl py                 8     -0.184316  1 C  py         
-     4     -0.155999  1 C  py         
+    34      0.594417  6 Cl s                 32     -0.477775  6 Cl py         
+     6     -0.397884  1 C  s                 30      0.311674  6 Cl s          
+    17      0.251030  2 F  py                13      0.227228  2 F  py         
+    36     -0.206113  6 Cl py                28      0.193807  6 Cl py         
+    26     -0.189708  6 Cl s          
 
- Vector   14  Occ=2.000000D+00  E=-4.216856D-01
-              MO Center=  3.7D-01, -1.2D+00,  3.7D-01, r^2= 1.6D+00
+ Vector   15  Occ=2.000000D+00  E=-5.377913D-01
+              MO Center= -2.0D-01,  4.4D-01, -1.2D-01, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.487514  6 Cl pz                37      0.460774  6 Cl pz         
-    31      0.267977  6 Cl px                35      0.253470  6 Cl px         
-    29     -0.227869  6 Cl pz                32      0.156703  6 Cl py         
+     6      0.811768  1 C  s                 15     -0.747851  2 F  s          
+     4      0.531674  1 C  py                20     -0.470158  3 H  s          
+    18      0.394683  2 F  pz                14      0.316384  2 F  pz         
+     3      0.309606  1 C  px                 9      0.303922  1 C  pz         
+    33      0.299698  6 Cl pz                 8      0.268905  1 C  py         
 
- Vector   15  Occ=2.000000D+00  E=-4.198724D-01
-              MO Center=  3.6D-01, -1.3D+00,  3.4D-01, r^2= 1.4D+00
+ Vector   16  Occ=2.000000D+00  E=-3.072381D-01
+              MO Center= -4.1D-01,  5.2D-01, -3.4D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.499232  6 Cl px                35      0.472300  6 Cl px         
-    33     -0.292384  6 Cl pz                37     -0.276423  6 Cl pz         
-    27     -0.233114  6 Cl px         
+    20      1.215974  3 H  s                 34     -0.674443  6 Cl s          
+    36     -0.614137  6 Cl py                24     -0.602501  5 H  s          
+     7     -0.529697  1 C  px                 9     -0.421716  1 C  pz         
+    15      0.420867  2 F  s                 23     -0.420210  5 H  s          
+    32     -0.376753  6 Cl py                 3     -0.358982  1 C  px         
 
- Vector   16  Occ=2.000000D+00  E=-3.561859D-01
-              MO Center=  1.5D-01,  2.9D+00,  9.2D-01, r^2= 4.4D-01
+ Vector   17  Occ=2.000000D+00  E=-2.707392D-01
+              MO Center= -2.5D-01, -3.4D-02, -9.7D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.563903  2 F  px                12      0.448442  2 F  px         
-    18     -0.300679  2 F  pz                14     -0.239288  2 F  pz         
+    35      1.039828  6 Cl px                 7     -0.665198  1 C  px         
+    34     -0.632386  6 Cl s                 31      0.615374  6 Cl px         
+     6      0.533298  1 C  s                  3     -0.454892  1 C  px         
+    36     -0.397067  6 Cl py                33     -0.333890  6 Cl pz         
+    37     -0.334126  6 Cl pz                 5      0.327319  1 C  pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.543514D-01
-              MO Center=  1.5D-01,  2.8D+00,  9.2D-01, r^2= 5.7D-01
+ Vector   18  Occ=2.000000D+00  E=-8.681223D-02
+              MO Center=  4.9D-01,  3.7D-01, -9.3D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.530136  2 F  pz                14      0.419087  2 F  pz         
-    16      0.305838  2 F  px                12      0.242780  2 F  px         
-    17     -0.180231  2 F  py                13     -0.150792  2 F  py         
+     6      2.695162  1 C  s                 22     -1.655196  4 H  s          
+    34     -1.366309  6 Cl s                  7      0.648001  1 C  px         
+    35     -0.532879  6 Cl px                18      0.346101  2 F  pz         
+    36     -0.345115  6 Cl py                 3      0.296936  1 C  px         
+    33     -0.250185  6 Cl pz                 9     -0.222356  1 C  pz         
 
- Vector   18  Occ=2.000000D+00  E=-3.328776D-01
-              MO Center=  1.5D-01,  2.5D+00,  8.2D-01, r^2= 1.7D+00
+ Vector   19  Occ=0.000000D+00  E= 2.729469D-01
+              MO Center= -4.8D-01,  3.7D-01, -3.6D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.552839  2 F  py                13      0.449859  2 F  py         
-     6      0.296067  1 C  s                 20     -0.264307  3 H  s          
-     9      0.194555  1 C  pz                18      0.188965  2 F  pz         
-    14      0.152811  2 F  pz                36     -0.150237  6 Cl py         
+    24      2.113345  5 H  s                 34     -1.736254  6 Cl s          
+     9     -1.295810  1 C  pz                22     -1.104525  4 H  s          
+    20      0.800773  3 H  s                 37      0.790834  6 Cl pz         
+    35      0.758772  6 Cl px                 5     -0.477962  1 C  pz         
+    18     -0.416547  2 F  pz                 6      0.404614  1 C  s          
 
- Vector   19  Occ=0.000000D+00  E= 1.331587D-01
-              MO Center= -5.0D-02,  1.3D-01, -8.5D-02, r^2= 2.4D+00
+ Vector   20  Occ=0.000000D+00  E= 3.233723D-01
+              MO Center= -9.4D-01,  1.2D-01, -1.4D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.780367  1 C  py                36      0.536726  6 Cl py         
-     6     -0.403463  1 C  s                  4      0.364705  1 C  py         
-    34      0.276024  6 Cl s                 32      0.265509  6 Cl py         
-     7     -0.215502  1 C  px                 9     -0.202339  1 C  pz         
-    37     -0.162671  6 Cl pz                35     -0.157058  6 Cl px         
+     6      6.758903  1 C  s                 34     -4.579639  6 Cl s          
+    37      1.979038  6 Cl pz                24     -1.955794  5 H  s          
+     8     -1.270156  1 C  py                 9      0.934457  1 C  pz         
+    36     -0.774613  6 Cl py                20     -0.443303  3 H  s          
+    15     -0.419130  2 F  s                 22      0.364430  4 H  s          
 
- Vector   20  Occ=0.000000D+00  E= 3.054781D-01
-              MO Center= -4.8D-01,  5.2D-01, -7.2D-01, r^2= 2.9D+00
+ Vector   21  Occ=0.000000D+00  E= 4.728792D-01
+              MO Center=  1.1D-01,  8.7D-01,  1.7D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.043992  1 C  s                 24     -1.384521  5 H  s          
-    22     -1.357361  4 H  s                  9     -0.619706  1 C  pz         
-     7     -0.357719  1 C  px                20     -0.219247  3 H  s          
+     6      7.000453  1 C  s                 34     -5.502687  6 Cl s          
+    20     -3.821677  3 H  s                 24      2.423610  5 H  s          
+    36     -2.226615  6 Cl py                37      0.965280  6 Cl pz         
+    15      0.901147  2 F  s                 35      0.609867  6 Cl px         
+    30     -0.527925  6 Cl s                  9      0.454173  1 C  pz         
 
- Vector   21  Occ=0.000000D+00  E= 3.479812D-01
-              MO Center= -4.5D-01,  5.2D-01, -7.4D-01, r^2= 2.7D+00
+ Vector   22  Occ=0.000000D+00  E= 5.064311D-01
+              MO Center= -3.3D-01,  7.2D-02,  5.4D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.551498  4 H  s                 24     -1.525337  5 H  s          
-     7     -1.255895  1 C  px                 9      0.728851  1 C  pz         
-     3     -0.251298  1 C  px                 8     -0.162855  1 C  py         
+    34     18.076231  6 Cl s                  6     -9.332243  1 C  s          
+    20     -7.159731  3 H  s                 36      6.295378  6 Cl py         
+     8      3.533679  1 C  py                24     -2.986872  5 H  s          
+    37     -2.199299  6 Cl pz                22     -0.785350  4 H  s          
+    35     -0.552092  6 Cl px                17      0.468163  2 F  py         
 
- Vector   22  Occ=0.000000D+00  E= 4.806088D-01
-              MO Center=  1.7D-01,  1.2D+00,  5.4D-01, r^2= 2.1D+00
+ Vector   23  Occ=0.000000D+00  E= 5.506328D-01
+              MO Center= -2.0D-01,  2.4D-01,  1.4D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.418755  3 H  s                  6     -1.138771  1 C  s          
-     9     -1.139305  1 C  pz                 8     -0.846003  1 C  py         
-     7     -0.550327  1 C  px                24     -0.385002  5 H  s          
-    22     -0.364172  4 H  s                 15     -0.348267  2 F  s          
-    17      0.327069  2 F  py                 5     -0.187485  1 C  pz         
+     6      6.828833  1 C  s                 34     -5.884478  6 Cl s          
+    20     -2.608906  3 H  s                  9      2.244002  1 C  pz         
+    36     -1.878302  6 Cl py                24      1.526894  5 H  s          
+     7      1.177272  1 C  px                37     -0.893879  6 Cl pz         
+    15      0.629542  2 F  s                 32     -0.461484  6 Cl py         
 
- Vector   23  Occ=0.000000D+00  E= 7.315452D-01
-              MO Center=  4.9D-01, -1.7D+00,  4.7D-01, r^2= 2.0D+00
+ Vector   24  Occ=0.000000D+00  E= 6.903931D-01
+              MO Center=  3.2D-01,  7.3D-02, -6.9D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.705610  6 Cl s                 34     -1.647888  6 Cl s          
-    32     -0.434938  6 Cl py                26     -0.391653  6 Cl s          
-    36      0.325634  6 Cl py                 6     -0.198623  1 C  s          
-     8     -0.158695  1 C  py         
+    34      7.064439  6 Cl s                  6     -4.434553  1 C  s          
+    22     -2.625686  4 H  s                 36      1.503078  6 Cl py         
+     7      1.492050  1 C  px                37     -1.458554  6 Cl pz         
+     9     -1.361467  1 C  pz                 8      1.047211  1 C  py         
+    20     -0.907383  3 H  s                 30     -0.852897  6 Cl s          
 
- Vector   24  Occ=0.000000D+00  E= 8.104707D-01
-              MO Center=  2.8D-01, -9.7D-01,  2.7D-01, r^2= 2.5D+00
+ Vector   25  Occ=0.000000D+00  E= 7.505240D-01
+              MO Center= -3.6D-01,  3.8D-01, -1.7D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.919257  6 Cl pz                37     -0.811457  6 Cl pz         
-    32      0.490674  6 Cl py                36     -0.480853  6 Cl py         
-    31      0.400439  6 Cl px                 9     -0.394805  1 C  pz         
-    35     -0.347033  6 Cl px                 8     -0.286186  1 C  py         
-    19      0.283978  3 H  s                 29     -0.267547  6 Cl pz         
+     9      1.157552  1 C  pz                20     -1.155371  3 H  s          
+    30     -1.031797  6 Cl s                 36      0.898924  6 Cl py         
+     7      0.857871  1 C  px                 6      0.840250  1 C  s          
+    33     -0.816089  6 Cl pz                22      0.678486  4 H  s          
+     8     -0.588804  1 C  py                32     -0.564469  6 Cl py         
 
- Vector   25  Occ=0.000000D+00  E= 8.168211D-01
-              MO Center=  3.1D-01, -1.0D+00,  2.8D-01, r^2= 2.5D+00
+ Vector   26  Occ=0.000000D+00  E= 7.985332D-01
+              MO Center= -4.3D-01,  4.3D-01, -4.0D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.997391  6 Cl px                35     -0.902429  6 Cl px         
-    33     -0.512838  6 Cl pz                37      0.466559  6 Cl pz         
-     7     -0.405718  1 C  px                27     -0.289337  6 Cl px         
-    23     -0.228767  5 H  s                 21      0.223211  4 H  s          
-     3      0.216322  1 C  px                 9      0.209547  1 C  pz         
+    34     12.370405  6 Cl s                 20     -5.530306  3 H  s          
+     6     -4.917292  1 C  s                  8      4.347714  1 C  py         
+    24     -3.132714  5 H  s                 36      2.403937  6 Cl py         
+     9      1.647961  1 C  pz                37     -1.241623  6 Cl pz         
+    35     -1.058953  6 Cl px                33     -0.559879  6 Cl pz         
 
- Vector   26  Occ=0.000000D+00  E= 8.845172D-01
-              MO Center=  1.4D-01, -6.3D-01,  9.1D-02, r^2= 3.3D+00
+ Vector   27  Occ=0.000000D+00  E= 8.798607D-01
+              MO Center= -3.6D-01,  3.6D-02, -1.9D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.240754  6 Cl py                34      1.052289  6 Cl s          
-    32     -0.896979  6 Cl py                 8      0.846656  1 C  py         
-    30     -0.761290  6 Cl s                 37     -0.485708  6 Cl pz         
-    35     -0.440295  6 Cl px                33      0.378635  6 Cl pz         
-     4     -0.337977  1 C  py                31      0.336797  6 Cl px         
+    35      1.927850  6 Cl px                 7     -1.734519  1 C  px         
+    31     -1.180983  6 Cl px                 6     -1.047047  1 C  s          
+    22      0.904017  4 H  s                 24      0.812393  5 H  s          
+     3      0.766707  1 C  px                 8      0.685497  1 C  py         
+    20     -0.651502  3 H  s                  9      0.552971  1 C  pz         
 
- Vector   27  Occ=0.000000D+00  E= 9.467490D-01
-              MO Center= -2.9D-02,  3.3D-01, -5.6D-03, r^2= 2.8D+00
+ Vector   28  Occ=0.000000D+00  E= 9.116713D-01
+              MO Center= -5.9D-01,  6.9D-01, -5.3D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.249836  1 C  px                 9     -0.673324  1 C  pz         
-     3     -0.639554  1 C  px                35     -0.582338  6 Cl px         
-    23      0.458171  5 H  s                 21     -0.441942  4 H  s          
-    31      0.437456  6 Cl px                 5      0.346255  1 C  pz         
-    37      0.321987  6 Cl pz                33     -0.244353  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.596194D-01
-              MO Center= -1.5D-01,  1.3D-01, -2.5D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.268387  1 C  pz                 5     -0.667265  1 C  pz         
-     7      0.626634  1 C  px                37     -0.586381  6 Cl pz         
-     8      0.545884  1 C  py                33      0.441091  6 Cl pz         
-    19     -0.431146  3 H  s                  3     -0.342887  1 C  px         
-    35     -0.282070  6 Cl px                21      0.275789  4 H  s          
+    34     -6.800326  6 Cl s                  6      6.534461  1 C  s          
+     9      3.709596  1 C  pz                24     -3.181904  5 H  s          
+     7     -2.843448  1 C  px                 8     -2.847232  1 C  py         
+    20      2.835804  3 H  s                 22      2.635864  4 H  s          
+    30     -1.731666  6 Cl s                 36     -1.620991  6 Cl py         
 
 
  center of mass
  --------------
- x =   0.36077217 y =   0.48243317 z =   0.72084472
+ x =  -0.33828454 y =   0.55089682 z =   0.02667818
 
  moments of inertia (a.u.)
  ------------------
-         847.587660083854          53.008181775220         -11.685997054622
-          53.008181775220          66.417286714125         -87.764171933020
-         -11.685997054622         -87.764171933020         819.230561066654
+          59.732602390655          -8.951834988673         -10.537090826824
+          -8.951834988673          43.593922155798         -13.117724576698
+         -10.537090826824         -13.117724576698          33.506683788027
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.56   1.99  0.40  1.48  1.21  1.48
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.37
-    3 H    1     0.65   0.45  0.20
-    4 H    1     0.72   0.48  0.25
-    5 H    1     0.72   0.48  0.25
-    6 Cl  17    17.52   2.00  1.96  5.91  1.09  2.95  0.93  2.69
+    1 C    6     6.03   2.04  0.61  3.73  0.07 -0.42
+    2 F    9     8.70   1.99  0.51  3.06  1.36  1.78
+    3 H    1     0.88   0.86  0.02
+    4 H    1     2.55   0.38  2.17
+    5 H    1     0.99   0.88  0.10
+    6 Cl  17    16.85   2.00  1.96  5.93  1.10  3.06  0.88  1.92
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -64751,19 +60437,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.890898      0.000000     11.196435
-     1   0 1 0     -2.573331      0.000000     17.320865
-     1   0 0 1     -2.168994      0.000000     22.735515
+     1   1 0 0     -1.290946      0.000000    -12.064044
+     1   0 1 0     -0.158975      0.000000     20.138514
+     1   0 0 1      3.471553      0.000000     -0.372381
 
-     2   2 0 0    -19.615140      0.000000     16.671622
-     2   1 1 0     -0.402444      0.000000    -20.663993
-     2   1 0 1     -0.749968      0.000000     14.471611
-     2   0 2 0    -48.191243      0.000000    393.980833
-     2   0 1 1     -7.352839      0.000000     51.553522
-     2   0 0 2    -22.185229      0.000000     42.968555
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -21.689553      0.000000      9.605147
+     2   1 1 0     -0.579161      0.000000     -2.675122
+     2   1 0 1      3.766726      0.000000      3.877675
+     2   0 2 0    -20.991354      0.000000     24.272628
+     2   0 1 1      4.721562      0.000000      5.582899
+     2   0 0 2    -26.843768      0.000000     19.209764
 
                               NWChem Gradients Module
                               -----------------------
@@ -64780,42 +60463,67 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.383300   1.182100  -0.467445    0.001564   0.049932   0.013836
-   2 F       0.288829   5.455329   1.742582   -0.001334   0.004616  -0.000584
-   3 H       0.271524   2.386709   0.944086   -0.007989  -0.031610  -0.023008
-   4 H       0.576181   1.187354  -2.242175    0.000138  -0.003858   0.004241
-   5 H      -2.360981   0.800542  -0.569123    0.004549  -0.004268   0.002308
-   6 Cl      0.730003  -2.543782   0.689656    0.003073  -0.014811   0.003208
+   1 C      -0.572538   0.962132  -0.825225    1.910417 -11.862603  11.450899
+   2 F       0.143587   1.260392   1.049603   -2.616844  -1.872342  -5.280303
+   3 H      -0.170403   1.590566  -0.028186   -0.490978  -2.579551   0.267637
+   4 H       0.607487   0.952587  -2.111968   -0.228969  -0.150013   0.311461
+   5 H      -1.591953   0.984288   0.410412    1.387025  -0.504495  -0.384702
+   6 Cl     -0.515661  -0.029720  -0.184572    0.039349  16.969004  -6.364992
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
- neb: finished bead                     7
- neb: final energy  -595.64251544709327     
- neb: running bead                     8
+ string: finished bead   6 energy=       -583.227820
+ string: running bead                     7
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.57859567    0.89172696   -0.80791282     2.000
+     2    0.67583016    1.79856552    1.75391148     1.720
+     3   -0.12714948    1.64671496    0.06154679     1.300
+     4    0.60655275    0.99901233   -2.21164806     1.300
+     5   -1.95431710    1.26123672   -0.02383582     1.300
+     6   -0.76699199   -0.64710921   -0.28393465     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     19,     0 )       0
+    2 (     20,     0 )       0
+    3 (      0,     0 )       0
+    4 (     11,     0 )       0
+    5 (      9,     0 )       0
+    6 (     22,     0 )       0
+ number of -cosmo- surface points =       81
+ molecular surface =     73.455 angstrom**2
+ molecular volume  =     45.873 angstrom**3
+ G(cav/disp)       =      1.227 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -64824,31 +60532,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.41605879    1.07642356   -0.55208790     2.000
-     2    0.45733101    5.53439655    2.05625497     1.720
-     3    0.16029364    2.45259868    0.77795334     1.300
-     4    0.53424355    1.07205960   -2.33364159     1.300
-     5   -2.39340484    0.68523677   -0.67207246     1.300
-     6    0.77985195   -2.35246374    0.82117459     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   183 )     183
-    2 (     28,   481 )     481
-    3 (      3,     5 )       5
-    4 (     14,   161 )     161
-    5 (     14,   153 )     153
-    6 (     25,   451 )     451
- number of -cosmo- surface points =      106
- molecular surface =     90.113 angstrom**2
- molecular volume  =     55.618 angstrom**3
- G(cav/disp)       =      1.311 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -64884,7 +60567,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at     144.9s
+ Forming initial guess at     152.1s
 
 
  Loading old vectors from job with title :
@@ -64892,7 +60575,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     144.9s
+ Starting SCF solution at     152.1s
 
 
 
@@ -64905,47 +60588,35 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 110 long, buffer is 106
-rtdb_seq_get: "cosmo:qrawe" is 110 long, buffer is 106
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.846D+04 #integrals = 1.755D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6492069957  8.73D-04  3.58D-04    142.2
-                 2     -595.6492072443  1.54D-05  1.10D-05    142.3
-                 3     -595.6492070417  4.30D-06  3.32D-06    142.4
-                 4     -595.6492068447  1.32D-06  8.46D-07    142.5
-                 5     -595.6492067864  8.71D-06  7.03D-06    143.3
-                 6     -595.6492066876  1.88D-06  1.57D-06    143.3
-                 7     -595.6492067704  8.15D-07  6.51D-07    143.4
+                 1     -592.0282047976  1.48D+00  4.87D-01    152.2
+                 2     -592.0817822403  2.13D-01  3.97D-02    152.2
+                 3     -592.0854261730  1.53D-02  7.35D-03    152.3
+                 4     -592.0854971937  1.81D-03  9.05D-04    152.5
+                 5     -592.0854981286  3.49D-04  1.45D-04    152.7
+                 6     -592.0854981569  6.67D-05  2.58D-05    153.0
+                 7     -592.0854981589  1.27D-05  4.72D-06    153.2
+                 8     -592.0854981606  2.39D-06  8.86D-07    153.3
+                 9     -592.0854981521  4.68D-07  2.09D-07    153.5
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6492067704
- (electrostatic) solvation energy =       595.6492067704 (******** kcal/mol)
+                 sol phase energy =      -592.0854981521
+ (electrostatic) solvation energy =       592.0854981521 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.649206770387
-      One-electron energy =  -1003.799259055956
-      Two-electron energy =    319.778617650073
- Nuclear repulsion energy =     81.937570304691
-             COSMO energy =      6.433864330805
+         Total SCF energy =   -592.085498152090
+      One-electron energy =  -1166.668738523245
+      Two-electron energy =    399.433789055221
+ Nuclear repulsion energy =    167.465301429861
+             COSMO energy =      7.684149886073
 
         Time for solution =      1.3s
 
@@ -64954,1579 +60625,257 @@ File balance: exchanges=     0  moved=     0  time=   0.0
              -----------------
 
               1      
-    1 -104.0671
-    2  -25.8149
-    3  -11.2222
-    4  -10.4585
-    5   -7.9222
-    6   -7.9193
-    7   -7.9193
-    8   -1.2413
-    9   -1.0658
-   10   -0.9174
-   11   -0.6107
-   12   -0.6064
-   13   -0.4668
-   14   -0.4294
-   15   -0.4275
-   16   -0.3505
-   17   -0.3500
-   18   -0.3316
-   19    0.1463
-   20    0.3074
-   21    0.3467
-   22    0.4819
-   23    0.7304
-   24    0.8091
-   25    0.8133
-   26    0.8725
-   27    0.9470
-   28    0.9623
+    1 -104.0835
+    2  -25.8554
+    3  -11.2645
+    4  -10.6007
+    5   -8.0849
+    6   -8.0265
+    7   -8.0235
+    8   -1.6406
+    9   -1.3618
+   10   -1.0293
+   11   -0.9392
+   12   -0.7742
+   13   -0.5712
+   14   -0.4560
+   15   -0.4364
+   16   -0.3746
+   17   -0.2439
+   18   -0.1342
+   19    0.3049
+   20    0.3135
+   21    0.4835
+   22    0.5728
+   23    0.6722
+   24    0.7551
+   25    0.8435
+   26    0.8932
+   27    0.9202
+   28    1.1975
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.241265D+00
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 3.9D-01
+ Vector    9  Occ=2.000000D+00  E=-1.361824D+00
+              MO Center= -3.7D-02,  5.7D-01,  3.3D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.824770  2 F  s                 10     -0.252799  2 F  s          
-    11      0.229840  2 F  s          
+    15      0.632245  2 F  s                 26      0.285013  6 Cl s          
+    30     -0.270382  6 Cl s                  6     -0.227297  1 C  s          
+     4      0.200849  1 C  py                10     -0.194053  2 F  s          
+    11      0.174215  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.065848D+00
-              MO Center=  2.4D-01, -7.6D-01,  2.3D-01, r^2= 1.4D+00
+ Vector   10  Occ=2.000000D+00  E=-1.029278D+00
+              MO Center= -2.5D-01,  2.7D-01, -3.4D-01, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.502682  6 Cl s                 34      0.419865  6 Cl s          
-    26     -0.402225  6 Cl s                  6      0.317757  1 C  s          
+     5     -0.284041  1 C  pz                 3      0.258477  1 C  px         
+     4     -0.240483  1 C  py                31      0.214508  6 Cl px         
+    33     -0.206061  6 Cl pz                23     -0.197589  5 H  s          
+    15      0.194666  2 F  s                 34      0.171707  6 Cl s          
+    30      0.166015  6 Cl s                 26     -0.153257  6 Cl s          
 
- Vector   10  Occ=2.000000D+00  E=-9.174127D-01
-              MO Center= -9.3D-02,  1.6D-01, -1.5D-01, r^2= 2.1D+00
+ Vector   11  Occ=2.000000D+00  E=-9.391926D-01
+              MO Center= -1.1D-01,  5.1D-01,  7.6D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.580540  1 C  s                 34     -0.331437  6 Cl s          
-    30     -0.289086  6 Cl s                 26      0.241247  6 Cl s          
-     2      0.188861  1 C  s                  1     -0.186105  1 C  s          
+     6      0.525565  1 C  s                 15     -0.396751  2 F  s          
+     3      0.348303  1 C  px                34     -0.334334  6 Cl s          
+    31      0.262720  6 Cl px                20     -0.195149  3 H  s          
+     5      0.192453  1 C  pz                19      0.191478  3 H  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.107483D-01
-              MO Center= -1.6D-01,  7.4D-01, -8.9D-02, r^2= 1.5D+00
+ Vector   12  Occ=2.000000D+00  E=-7.741787D-01
+              MO Center= -2.4D-01,  2.1D-01, -2.6D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.293272  1 C  pz                 9      0.249938  1 C  pz         
-    19      0.241625  3 H  s                  4      0.211333  1 C  py         
-     8      0.179983  1 C  py                 3      0.165794  1 C  px         
+    34      0.729309  6 Cl s                  6     -0.461046  1 C  s          
+    30      0.283496  6 Cl s                 33      0.271957  6 Cl pz         
+     5      0.237830  1 C  pz                20     -0.238687  3 H  s          
+    26     -0.232314  6 Cl s                  9      0.163888  1 C  pz         
+    21     -0.159055  4 H  s          
 
- Vector   12  Occ=2.000000D+00  E=-6.064200D-01
-              MO Center= -2.8D-01,  4.5D-01, -4.8D-01, r^2= 1.3D+00
+ Vector   13  Occ=2.000000D+00  E=-5.712233D-01
+              MO Center= -4.0D-01, -2.6D-01, -1.1D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.327845  1 C  px                 7      0.257389  1 C  px         
-    21      0.228546  4 H  s                 23     -0.213374  5 H  s          
-     5     -0.209787  1 C  pz                 9     -0.166576  1 C  pz         
-    22      0.167182  4 H  s                 24     -0.157794  5 H  s          
+    34      0.562073  6 Cl s                 32     -0.438153  6 Cl py         
+     4      0.387687  1 C  py                 6     -0.288619  1 C  s          
+    28      0.270019  6 Cl py                36     -0.195053  6 Cl py         
+    30      0.188637  6 Cl s                  8      0.159088  1 C  py         
+    20      0.152413  3 H  s          
 
- Vector   13  Occ=2.000000D+00  E=-4.668171D-01
-              MO Center=  2.5D-01, -7.5D-01,  2.6D-01, r^2= 2.3D+00
+ Vector   14  Occ=2.000000D+00  E=-4.560240D-01
+              MO Center=  1.7D-01,  7.5D-01,  4.2D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.455147  6 Cl py                36      0.378981  6 Cl py         
-    28     -0.215213  6 Cl py                 8     -0.193463  1 C  py         
-     4     -0.174417  1 C  py         
+    17      0.338194  2 F  py                18     -0.333438  2 F  pz         
+    13      0.291400  2 F  py                14     -0.282626  2 F  pz         
+    20      0.254766  3 H  s                 22     -0.213274  4 H  s          
+    37     -0.214097  6 Cl pz                 4     -0.208161  1 C  py         
+    33     -0.181715  6 Cl pz                34     -0.155837  6 Cl s          
 
- Vector   14  Occ=2.000000D+00  E=-4.293777D-01
-              MO Center=  3.9D-01, -1.1D+00,  4.3D-01, r^2= 1.7D+00
+ Vector   15  Occ=2.000000D+00  E=-4.364428D-01
+              MO Center=  3.2D-01,  9.1D-01,  8.5D-01, r^2= 6.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.471967  6 Cl pz                37      0.437956  6 Cl pz         
-    31      0.252195  6 Cl px                35      0.234299  6 Cl px         
-    32      0.225345  6 Cl py                29     -0.219600  6 Cl pz         
-    36      0.209495  6 Cl py         
+    16      0.576663  2 F  px                12      0.455595  2 F  px         
+    34      0.298548  6 Cl s                 20     -0.222688  3 H  s          
+    17     -0.194667  2 F  py                13     -0.165843  2 F  py         
+     8      0.156662  1 C  py         
 
- Vector   15  Occ=2.000000D+00  E=-4.275182D-01
-              MO Center=  3.8D-01, -1.2D+00,  3.9D-01, r^2= 1.4D+00
+ Vector   16  Occ=2.000000D+00  E=-3.745762D-01
+              MO Center=  2.1D-01,  7.7D-01,  6.8D-01, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.501125  6 Cl px                35      0.466061  6 Cl px         
-    33     -0.293998  6 Cl pz                37     -0.273063  6 Cl pz         
-    27     -0.232987  6 Cl px         
+    17      0.428525  2 F  py                18      0.394550  2 F  pz         
+    13      0.335810  2 F  py                34     -0.335727  6 Cl s          
+    14      0.298477  2 F  pz                33      0.233296  6 Cl pz         
+    16      0.220131  2 F  px                20      0.216441  3 H  s          
+    24      0.174988  5 H  s                 36     -0.172632  6 Cl py         
 
- Vector   16  Occ=2.000000D+00  E=-3.505488D-01
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.4D-01
+ Vector   17  Occ=2.000000D+00  E=-2.439023D-01
+              MO Center= -3.1D-01, -1.4D-01, -1.9D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.636219  2 F  px                12      0.504948  2 F  px         
+    35      0.648128  6 Cl px                37     -0.460811  6 Cl pz         
+    31      0.387993  6 Cl px                 7     -0.376380  1 C  px         
+    33     -0.329655  6 Cl pz                36     -0.285236  6 Cl py         
+     9      0.262561  1 C  pz                32     -0.223192  6 Cl py         
+    22     -0.221916  4 H  s                  3     -0.193276  1 C  px         
 
- Vector   17  Occ=2.000000D+00  E=-3.499717D-01
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.6D-01
+ Vector   18  Occ=2.000000D+00  E=-1.341705D-01
+              MO Center= -2.6D-01,  1.1D-01,  2.6D-02, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.586524  2 F  pz                14      0.464499  2 F  pz         
-    17     -0.251117  2 F  py                13     -0.202296  2 F  py         
+    35     -0.667367  6 Cl px                 6      0.631100  1 C  s          
+     9      0.553160  1 C  pz                37     -0.554001  6 Cl pz         
+     7      0.453977  1 C  px                24     -0.439211  5 H  s          
+    20     -0.434973  3 H  s                 18      0.354629  2 F  pz         
+     5      0.305900  1 C  pz                31     -0.285627  6 Cl px         
 
- Vector   18  Occ=2.000000D+00  E=-3.315842D-01
-              MO Center=  2.2D-01,  2.6D+00,  9.8D-01, r^2= 1.4D+00
+ Vector   19  Occ=0.000000D+00  E= 3.048982D-01
+              MO Center=  3.2D-01,  3.1D-01, -1.2D+00, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.537883  2 F  py                13      0.439338  2 F  py         
-    20     -0.317913  3 H  s                  6      0.312885  1 C  s          
-    18      0.228857  2 F  pz                 9      0.187719  1 C  pz         
-    14      0.187407  2 F  pz         
+    22      2.327202  4 H  s                  9      1.599199  1 C  pz         
+    24     -1.084801  5 H  s                  7     -1.071438  1 C  px         
+     6     -0.989728  1 C  s                 37     -0.680473  6 Cl pz         
+    34      0.486817  6 Cl s                 20     -0.435584  3 H  s          
+    35      0.288018  6 Cl px                 8      0.240506  1 C  py         
 
- Vector   19  Occ=0.000000D+00  E= 1.463388D-01
-              MO Center= -2.1D-02, -4.3D-03, -6.5D-02, r^2= 2.5D+00
+ Vector   20  Occ=0.000000D+00  E= 3.135253D-01
+              MO Center= -1.3D+00,  5.9D-01,  9.5D-02, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.782505  1 C  py                36      0.605256  6 Cl py         
-     6     -0.571658  1 C  s                 34      0.365880  6 Cl s          
-     4      0.329759  1 C  py                 9     -0.279577  1 C  pz         
-    32      0.270678  6 Cl py                 7     -0.259998  1 C  px         
-    37     -0.238218  6 Cl pz                35     -0.207359  6 Cl px         
+     6      2.679196  1 C  s                 24     -2.604613  5 H  s          
+     7     -1.348843  1 C  px                34     -1.039535  6 Cl s          
+    36     -0.527955  6 Cl py                37      0.477138  6 Cl pz         
+    20      0.361747  3 H  s                  9      0.358728  1 C  pz         
+    22      0.234191  4 H  s                  3     -0.201988  1 C  px         
 
- Vector   20  Occ=0.000000D+00  E= 3.074285D-01
-              MO Center= -5.0D-01,  4.5D-01, -7.7D-01, r^2= 2.9D+00
+ Vector   21  Occ=0.000000D+00  E= 4.834995D-01
+              MO Center= -5.4D-01, -6.3D-01, -2.0D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.020209  1 C  s                 24     -1.396261  5 H  s          
-    22     -1.354090  4 H  s                  9     -0.653683  1 C  pz         
-     7     -0.385165  1 C  px                20     -0.191412  3 H  s          
-    30      0.164248  6 Cl s          
+    34      8.137687  6 Cl s                  6     -7.390135  1 C  s          
+    36      4.057029  6 Cl py                 8      2.468417  1 C  py         
+    24     -1.389728  5 H  s                 37     -1.276638  6 Cl pz         
+     9     -0.959788  1 C  pz                22     -0.557612  4 H  s          
+    35      0.404885  6 Cl px                20      0.278595  3 H  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.467252D-01
-              MO Center= -4.6D-01,  4.6D-01, -7.9D-01, r^2= 2.7D+00
+ Vector   22  Occ=0.000000D+00  E= 5.728413D-01
+              MO Center= -3.0D-02,  1.1D+00, -1.1D-02, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.553207  4 H  s                 24     -1.512574  5 H  s          
-     7     -1.257820  1 C  px                 9      0.730239  1 C  pz         
-     3     -0.247399  1 C  px                 8     -0.165606  1 C  py         
+    20      5.017573  3 H  s                  6     -3.605588  1 C  s          
+     9     -1.512531  1 C  pz                34     -0.934457  6 Cl s          
+    36     -0.849158  6 Cl py                15     -0.742279  2 F  s          
+     7     -0.718007  1 C  px                 8     -0.659112  1 C  py         
+    37      0.541713  6 Cl pz                30      0.477799  6 Cl s          
 
- Vector   22  Occ=0.000000D+00  E= 4.818995D-01
-              MO Center=  9.6D-02,  1.2D+00,  4.2D-01, r^2= 2.1D+00
+ Vector   23  Occ=0.000000D+00  E= 6.722410D-01
+              MO Center= -4.7D-01,  2.0D-01, -5.2D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.278810  3 H  s                  6     -1.064125  1 C  s          
-     9     -1.033093  1 C  pz                 8     -0.905206  1 C  py         
-     7     -0.471284  1 C  px                24     -0.351140  5 H  s          
-    22     -0.342491  4 H  s                 15     -0.308091  2 F  s          
-    17      0.304503  2 F  py                 5     -0.183606  1 C  pz         
+    20      1.441762  3 H  s                 15     -0.708971  2 F  s          
+     8     -0.686859  1 C  py                34     -0.634473  6 Cl s          
+    31     -0.563752  6 Cl px                 6     -0.469353  1 C  s          
+     7      0.447095  1 C  px                 9      0.413696  1 C  pz         
+    36      0.409051  6 Cl py                33     -0.406800  6 Cl pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.303695D-01
-              MO Center=  5.2D-01, -1.5D+00,  5.6D-01, r^2= 2.0D+00
+ Vector   24  Occ=0.000000D+00  E= 7.550733D-01
+              MO Center= -2.5D-01,  2.3D-01, -3.4D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.694910  6 Cl s                 34     -1.670115  6 Cl s          
-    32     -0.443749  6 Cl py                26     -0.384585  6 Cl s          
-    36      0.307301  6 Cl py                 8     -0.196089  1 C  py         
-    33      0.184910  6 Cl pz                 6     -0.179446  1 C  s          
-    31      0.160247  6 Cl px         
+    20      4.186913  3 H  s                  8     -3.008821  1 C  py         
+    34     -1.859399  6 Cl s                 30     -1.422727  6 Cl s          
+     9     -1.281444  1 C  pz                 7     -0.850454  1 C  px         
+    36     -0.834884  6 Cl py                37      0.802435  6 Cl pz         
+    15     -0.589665  2 F  s                  6     -0.355348  1 C  s          
 
- Vector   24  Occ=0.000000D+00  E= 8.090775D-01
-              MO Center=  3.3D-01, -9.6D-01,  3.5D-01, r^2= 2.4D+00
+ Vector   25  Occ=0.000000D+00  E= 8.435424D-01
+              MO Center= -6.6D-02, -2.6D-01, -6.6D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.902894  6 Cl pz                37     -0.802028  6 Cl pz         
-    32      0.584230  6 Cl py                36     -0.574641  6 Cl py         
-    31      0.383261  6 Cl px                35     -0.332919  6 Cl px         
-     9     -0.290950  1 C  pz                 8     -0.273054  1 C  py         
-    19      0.261384  3 H  s                 29     -0.261781  6 Cl pz         
+    34      4.951000  6 Cl s                  8      2.706768  1 C  py         
+    20     -2.427690  3 H  s                  6     -1.627175  1 C  s          
+    37     -1.529694  6 Cl pz                 7      1.502152  1 C  px         
+    22     -1.495282  4 H  s                 36      0.888824  6 Cl py         
+    32      0.711936  6 Cl py                33      0.483602  6 Cl pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.132707D-01
-              MO Center=  3.4D-01, -9.9D-01,  3.5D-01, r^2= 2.4D+00
+ Vector   26  Occ=0.000000D+00  E= 8.932082D-01
+              MO Center= -2.0D-01,  2.0D-01,  9.7D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.010760  6 Cl px                35     -0.922287  6 Cl px         
-    33     -0.526160  6 Cl pz                37      0.483146  6 Cl pz         
-     7     -0.331766  1 C  px                27     -0.292300  6 Cl px         
-    23     -0.212085  5 H  s                 21      0.208620  4 H  s          
-     3      0.191132  1 C  px                 9      0.177636  1 C  pz         
+    34      6.911679  6 Cl s                 20     -4.729715  3 H  s          
+     8      3.362818  1 C  py                 6     -2.911950  1 C  s          
+    36      2.347280  6 Cl py                 7      1.087636  1 C  px         
+    33     -0.911906  6 Cl pz                35      0.563418  6 Cl px         
+    15      0.530414  2 F  s                 32      0.316024  6 Cl py         
 
- Vector   26  Occ=0.000000D+00  E= 8.725139D-01
-              MO Center=  1.7D-01, -6.3D-01,  1.5D-01, r^2= 3.2D+00
+ Vector   27  Occ=0.000000D+00  E= 9.202123D-01
+              MO Center= -8.0D-01, -2.4D-02, -1.8D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.242495  6 Cl py                34      1.200637  6 Cl s          
-     8      0.916534  1 C  py                32     -0.837471  6 Cl py         
-    30     -0.819881  6 Cl s                 37     -0.624191  6 Cl pz         
-    35     -0.518283  6 Cl px                33      0.453607  6 Cl pz         
-    31      0.371204  6 Cl px                 4     -0.340147  1 C  py         
+    34      3.546706  6 Cl s                 24     -1.868136  5 H  s          
+     8      1.474013  1 C  py                35     -1.346061  6 Cl px         
+    36      1.206145  6 Cl py                20     -1.150085  3 H  s          
+     9      1.097890  1 C  pz                31      0.937720  6 Cl px         
+    30     -0.709247  6 Cl s                  7      0.676456  1 C  px         
 
- Vector   27  Occ=0.000000D+00  E= 9.469641D-01
-              MO Center= -5.4D-02,  3.5D-01, -5.1D-02, r^2= 2.7D+00
+ Vector   28  Occ=0.000000D+00  E= 1.197483D+00
+              MO Center= -2.9D-01,  4.8D-01, -3.9D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.272777  1 C  px                 9     -0.677433  1 C  pz         
-     3     -0.654808  1 C  px                35     -0.572761  6 Cl px         
-    23      0.470327  5 H  s                 21     -0.450475  4 H  s          
-    31      0.395946  6 Cl px                 5      0.345689  1 C  pz         
-    37      0.313130  6 Cl pz                33     -0.218745  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.622684D-01
-              MO Center= -1.8D-01,  1.5D-01, -2.9D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.268976  1 C  pz                 5     -0.666367  1 C  pz         
-     8      0.657093  1 C  py                 7      0.594142  1 C  px         
-    37     -0.533052  6 Cl pz                19     -0.444079  3 H  s          
-    33      0.363520  6 Cl pz                36     -0.338405  6 Cl py         
-     3     -0.322960  1 C  px                21      0.293920  4 H  s          
+     9     -3.271435  1 C  pz                 7      3.060408  1 C  px         
+    24      2.921556  5 H  s                 22     -2.347923  4 H  s          
+    34     -1.279866  6 Cl s                  8     -0.994105  1 C  py         
+    20      0.895897  3 H  s                  3     -0.844676  1 C  px         
+     5      0.673388  1 C  pz                 6     -0.668184  1 C  s          
 
 
  center of mass
  --------------
- x =   0.42403115 y =   0.58039176 z =   0.85389504
+ x =  -0.32483699 y =   0.37946350 z =   0.16678679
 
  moments of inertia (a.u.)
  ------------------
-         837.608014589946          39.099620265051         -18.526450675156
-          39.099620265051          84.816640904634        -106.266720201156
-         -18.526450675156        -106.266720201156         794.791044656019
+         153.159514832313         -40.677230440262         -38.169400666518
+         -40.677230440262         102.332259175791         -51.189436804645
+         -38.169400666518         -51.189436804645         111.272394892459
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.64   1.99  0.38  1.50  1.23  1.54
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.38
-    3 H    1     0.67   0.44  0.23
-    4 H    1     0.72   0.48  0.25
-    5 H    1     0.72   0.48  0.25
-    6 Cl  17    17.41   2.00  1.96  5.91  1.10  2.96  0.91  2.58
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.002167      0.000000     13.178242
-     1   0 1 0     -3.152982      0.000000     20.486122
-     1   0 0 1     -2.495468      0.000000     26.925975
-
-     2   2 0 0    -19.686854      0.000000     19.299365
-     2   1 1 0     -1.392890      0.000000    -11.769593
-     2   1 0 1     -1.155733      0.000000     21.214926
-     2   0 2 0    -48.500532      0.000000    384.331590
-     2   0 1 1     -9.153542      0.000000     64.960848
-     2   0 0 2    -23.258909      0.000000     57.848814
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.416059   1.076424  -0.552088   -0.001184   0.035347   0.003926
-   2 F       0.457331   5.534397   2.056255   -0.000574   0.008686   0.000889
-   3 H       0.160294   2.452599   0.777953   -0.003601  -0.025763  -0.013573
-   4 H       0.534244   1.072060  -2.333642   -0.000101  -0.002746   0.004016
-   5 H      -2.393405   0.685237  -0.672072    0.003995  -0.003369   0.001992
-   6 Cl      0.779852  -2.352464   0.821175    0.001466  -0.012155   0.002749
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     8
- neb: final energy  -595.64920677038651     
- neb: running bead                     9
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.45160847    0.98001207   -0.63100568     2.000
-     2    0.62104043    5.61994567    2.36259696     1.720
-     3    0.05896658    2.49774481    0.61535771     1.300
-     4    0.49063905    0.95853011   -2.42694167     1.300
-     5   -2.43424841    0.57804947   -0.77287266     1.300
-     6    0.83746734   -2.16603070    0.95044629     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     23,   194 )     194
-    2 (     29,   500 )     500
-    3 (      0,     0 )       0
-    4 (     14,   164 )     164
-    5 (     14,   156 )     156
-    6 (     26,   445 )     445
- number of -cosmo- surface points =      106
- molecular surface =     91.619 angstrom**2
- molecular volume  =     56.503 angstrom**3
- G(cav/disp)       =      1.318 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     146.7s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     146.7s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.806D+04 #integrals = 1.727D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6507359246  3.79D-04  1.40D-04    144.0
-                 2     -595.6507358063  1.00D-05  7.36D-06    144.1
-                 3     -595.6507359182  2.61D-06  1.86D-06    144.2
-                 4     -595.6507357299  9.18D-07  4.29D-07    144.3
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6507357299
- (electrostatic) solvation energy =       595.6507357299 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.650735729898
-      One-electron energy =  -1003.856341175809
-      Two-electron energy =    319.768112202732
- Nuclear repulsion energy =     82.023047023859
-             COSMO energy =      6.414446219320
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0752
-    2  -25.8068
-    3  -11.2225
-    4  -10.4677
-    5   -7.9314
-    6   -7.9282
-    7   -7.9281
-    8   -1.2324
-    9   -1.0816
-   10   -0.9139
-   11   -0.6061
-   12   -0.6048
-   13   -0.4821
-   14   -0.4336
-   15   -0.4324
-   16   -0.3432
-   17   -0.3430
-   18   -0.3272
-   19    0.1595
-   20    0.3077
-   21    0.3435
-   22    0.4575
-   23    0.7297
-   24    0.8088
-   25    0.8102
-   26    0.8653
-   27    0.9497
-   28    0.9656
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.232394D+00
-              MO Center=  3.3D-01,  3.0D+00,  1.2D+00, r^2= 3.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.828526  2 F  s                 10     -0.253288  2 F  s          
-    11      0.229666  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.081616D+00
-              MO Center=  2.5D-01, -6.9D-01,  2.6D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.504498  6 Cl s                 34      0.408553  6 Cl s          
-    26     -0.401737  6 Cl s                  6      0.321190  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.139114D-01
-              MO Center= -1.0D-01,  1.4D-01, -1.7D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.584987  1 C  s                 34     -0.337013  6 Cl s          
-    30     -0.291857  6 Cl s                 26      0.242007  6 Cl s          
-     1     -0.184909  1 C  s                  2      0.184143  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.060795D-01
-              MO Center= -2.2D-01,  6.4D-01, -1.2D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.249375  1 C  pz                19      0.234059  3 H  s          
-     4      0.230152  1 C  py                 9      0.217940  1 C  pz         
-     8      0.202154  1 C  py                 3      0.195199  1 C  px         
-     7      0.164304  1 C  px                23     -0.159277  5 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.048051D-01
-              MO Center= -2.4D-01,  3.9D-01, -5.1D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.301327  1 C  px                 7      0.242200  1 C  px         
-     5     -0.239900  1 C  pz                21      0.235549  4 H  s          
-     9     -0.197455  1 C  pz                23     -0.189762  5 H  s          
-    22      0.171361  4 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.820553D-01
-              MO Center=  2.5D-01, -6.7D-01,  2.7D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.423576  6 Cl py                36      0.331816  6 Cl py         
-     8     -0.200957  1 C  py                28     -0.199694  6 Cl py         
-    33     -0.192510  6 Cl pz                 4     -0.187529  1 C  py         
-    31     -0.160951  6 Cl px         
-
- Vector   14  Occ=2.000000D+00  E=-4.336285D-01
-              MO Center=  4.0D-01, -9.8D-01,  4.8D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.425182  6 Cl pz                37      0.390183  6 Cl pz         
-    32      0.296524  6 Cl py                36      0.271817  6 Cl py         
-    31      0.263610  6 Cl px                35      0.242424  6 Cl px         
-    29     -0.197124  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.324108D-01
-              MO Center=  3.9D-01, -1.0D+00,  4.3D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.483368  6 Cl px                35      0.444456  6 Cl px         
-    33     -0.324897  6 Cl pz                37     -0.298332  6 Cl pz         
-    27     -0.224012  6 Cl px                29      0.150551  6 Cl pz         
-
- Vector   16  Occ=2.000000D+00  E=-3.432244D-01
-              MO Center=  3.3D-01,  3.0D+00,  1.2D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.634320  2 F  px                12      0.502918  2 F  px         
-
- Vector   17  Occ=2.000000D+00  E=-3.430283D-01
-              MO Center=  3.3D-01,  3.0D+00,  1.2D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.555406  2 F  pz                14      0.440111  2 F  pz         
-    17     -0.320327  2 F  py                13     -0.254734  2 F  py         
-
- Vector   18  Occ=2.000000D+00  E=-3.271946D-01
-              MO Center=  3.0D-01,  2.8D+00,  1.1D+00, r^2= 1.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.514733  2 F  py                13      0.417538  2 F  py         
-    20     -0.332618  3 H  s                  6      0.300424  1 C  s          
-    18      0.287609  2 F  pz                14      0.233752  2 F  pz         
-     8      0.168903  1 C  py                 9      0.163467  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.594821D-01
-              MO Center=  5.2D-03, -8.7D-02, -3.7D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8     -0.767924  1 C  py                 6      0.738535  1 C  s          
-    36     -0.644481  6 Cl py                34     -0.448100  6 Cl s          
-     9      0.350393  1 C  pz                37      0.321710  6 Cl pz         
-     4     -0.300359  1 C  py                 7      0.296551  1 C  px         
-    32     -0.264054  6 Cl py                35      0.262161  6 Cl px         
-
- Vector   20  Occ=0.000000D+00  E= 3.076841D-01
-              MO Center= -5.2D-01,  4.0D-01, -8.1D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.988073  1 C  s                 24     -1.385526  5 H  s          
-    22     -1.347624  4 H  s                  9     -0.677950  1 C  pz         
-     7     -0.397857  1 C  px                20     -0.200878  3 H  s          
-    30      0.174720  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.434971D-01
-              MO Center= -4.8D-01,  4.0D-01, -8.3D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.534214  4 H  s                 24     -1.499069  5 H  s          
-     7     -1.253212  1 C  px                 9      0.722108  1 C  pz         
-     3     -0.246658  1 C  px                 8     -0.162283  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.575107D-01
-              MO Center=  3.2D-02,  1.3D+00,  3.2D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.118314  3 H  s                  6     -0.956475  1 C  s          
-     8     -0.928221  1 C  py                 9     -0.932590  1 C  pz         
-     7     -0.410719  1 C  px                24     -0.346186  5 H  s          
-    22     -0.339961  4 H  s                 17      0.247509  2 F  py         
-    15     -0.234886  2 F  s                  4     -0.179468  1 C  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.296670D-01
-              MO Center=  5.7D-01, -1.4D+00,  6.5D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.692876  6 Cl s                 34     -1.700841  6 Cl s          
-    32     -0.434602  6 Cl py                26     -0.380096  6 Cl s          
-    36      0.275272  6 Cl py                33      0.221926  6 Cl pz         
-     8     -0.217916  1 C  py                31      0.182534  6 Cl px         
-
- Vector   24  Occ=0.000000D+00  E= 8.087852D-01
-              MO Center=  3.8D-01, -9.5D-01,  4.3D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.820569  6 Cl pz                37     -0.739301  6 Cl pz         
-    32      0.673716  6 Cl py                36     -0.651792  6 Cl py         
-    31      0.475144  6 Cl px                35     -0.424748  6 Cl px         
-    29     -0.237014  6 Cl pz                19      0.232930  3 H  s          
-     8     -0.227742  1 C  py                 9     -0.198296  1 C  pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.101855D-01
-              MO Center=  3.6D-01, -9.5D-01,  4.1D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.973090  6 Cl px                35     -0.896897  6 Cl px         
-    33     -0.628882  6 Cl pz                37      0.578901  6 Cl pz         
-    27     -0.280708  6 Cl px                 7     -0.263075  1 C  px         
-    21      0.207016  4 H  s                 23     -0.191106  5 H  s          
-    29      0.181435  6 Cl pz                 9      0.169973  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.652903D-01
-              MO Center=  2.3D-01, -6.6D-01,  2.4D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.315184  6 Cl s                 36      1.253197  6 Cl py         
-     8      0.899929  1 C  py                30     -0.864775  6 Cl s          
-    32     -0.816320  6 Cl py                37     -0.734348  6 Cl pz         
-    35     -0.576314  6 Cl px                33      0.503261  6 Cl pz         
-    31      0.390798  6 Cl px                 9     -0.385759  1 C  pz         
-
- Vector   27  Occ=0.000000D+00  E= 9.496720D-01
-              MO Center= -8.3D-02,  3.5D-01, -8.9D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.270042  1 C  px                 9     -0.716097  1 C  pz         
-     3     -0.656761  1 C  px                35     -0.564745  6 Cl px         
-    23      0.468617  5 H  s                 21     -0.465529  4 H  s          
-     5      0.368754  1 C  pz                31      0.362908  6 Cl px         
-    37      0.319039  6 Cl pz                33     -0.206331  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.656319D-01
-              MO Center= -1.9D-01,  1.6D-01, -3.3D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.222735  1 C  pz                 8      0.784920  1 C  py         
-     5     -0.638860  1 C  pz                 7      0.592575  1 C  px         
-    37     -0.477960  6 Cl pz                19     -0.469422  3 H  s          
-    36     -0.383039  6 Cl py                 4     -0.363410  1 C  py         
-     3     -0.315036  1 C  px                33      0.297043  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.48941872 y =   0.67911173 z =   0.98484003
-
- moments of inertia (a.u.)
- ------------------
-         833.780306188246          26.161468487664         -26.608549417520
-          26.161468487664         106.411567309119        -125.455624207665
-         -26.608549417520        -125.455624207665         775.354793686653
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.69   1.99  0.37  1.51  1.23  1.58
-    2 F    9     9.85   1.98  0.42  2.47  1.58  3.39
-    3 H    1     0.69   0.44  0.25
-    4 H    1     0.72   0.47  0.25
-    5 H    1     0.72   0.47  0.25
-    6 Cl  17    17.33   2.00  1.96  5.91  1.10  2.97  0.90  2.49
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.134034      0.000000     15.232015
-     1   0 1 0     -3.616771      0.000000     23.671386
-     1   0 0 1     -2.824211      0.000000     31.050469
-
-     2   2 0 0    -19.803813      0.000000     22.787668
-     2   1 1 0     -2.358110      0.000000     -2.870769
-     2   1 0 1     -1.628589      0.000000     29.173568
-     2   0 2 0    -49.203294      0.000000    377.267009
-     2   0 1 1    -11.008436      0.000000     79.554761
-     2   0 0 2    -24.471670      0.000000     74.848750
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.451608   0.980012  -0.631006   -0.003905   0.010735  -0.009114
-   2 F       0.621040   5.619946   2.362597    0.001627   0.010903   0.004745
-   3 H       0.058967   2.497745   0.615358   -0.001943  -0.015033  -0.007311
-   4 H       0.490639   0.958530  -2.426942    0.000470  -0.001802   0.000667
-   5 H      -2.434248   0.578049  -0.772873    0.000743  -0.002380   0.000544
-   6 Cl      0.837467  -2.166031   0.950446    0.003009  -0.002424   0.010468
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.37   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.37   |
-                 ----------------------------------------
- neb: finished bead                     9
- neb: final energy  -595.65073572989775     
- neb: sum0a,sum0b,sum0,sum0_old=   2.4984858511895667E-002   2.5688384524584471E-002   2.5688384524584471E-002   2.4984858511895667E-002                    4 F   6.2500000000000012E-003
- neb: sum,sum0,sum0_old=   2.4984858511895667E-002   2.5688384524584471E-002   2.4984858511895667E-002
- neb: |<s|s>|,<g|s>=   1.5806599416666338E-002   2.4984858511895667E-002
- neb: taking fixed point step, running internal beads
- neb: running bead                     2
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.28976707    2.21540159   -0.07128326     2.000
-     2   -0.48872028    4.96717510    0.28162111     1.720
-     3    0.73814450    1.82386286    1.57272615     1.300
-     4    0.74070445    1.68011239   -1.75880077     1.300
-     5   -2.10653928    1.27175260   -0.08421811     1.300
-     6    0.52843420   -3.49005311    0.15753584     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   175 )     175
-    2 (     24,   361 )     361
-    3 (      9,   134 )     134
-    4 (     10,   142 )     142
-    5 (     14,   135 )     135
-    6 (     28,   508 )     508
- number of -cosmo- surface points =      105
- molecular surface =     90.271 angstrom**2
- molecular volume  =     55.740 angstrom**3
- G(cav/disp)       =      1.311 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     147.6s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     147.6s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 105
-rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 105
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.808D+04 #integrals = 1.677D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7543024866  3.25D-04  8.84D-05    144.9
-                 2     -595.7543023702  4.28D-06  1.46D-06    145.0
-                 3     -595.7543025517  1.67D-06  5.02D-07    145.0
-                 4     -595.7543023761  9.10D-07  2.62D-07    145.1
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7543023761
- (electrostatic) solvation energy =       595.7543023761 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.754302376108
-      One-electron energy =  -1001.656675203679
-      Two-electron energy =    318.307582323445
- Nuclear repulsion energy =     81.070445466983
-             COSMO energy =      6.524345037143
-
-        Time for solution =      0.3s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9727
-    2  -26.0988
-    3  -11.2221
-    4  -10.3617
-    5   -7.8245
-    6   -7.8245
-    7   -7.8245
-    8   -1.5158
-    9   -0.9485
-   10   -0.9267
-   11   -0.6552
-   12   -0.6419
-   13   -0.6022
-   14   -0.5083
-   15   -0.5081
-   16   -0.3629
-   17   -0.3627
-   18   -0.3595
-   19    0.3004
-   20    0.3284
-   21    0.3639
-   22    0.3811
-   23    0.7403
-   24    0.8681
-   25    0.8701
-   26    0.8764
-   27    0.9491
-   28    0.9589
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    9  Occ=2.000000D+00  E=-9.485335D-01
-              MO Center=  1.4D-01, -8.5D-01,  5.3D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.455558  6 Cl s                 30      0.452749  6 Cl s          
-    26     -0.378543  6 Cl s                  6      0.321849  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.267384D-01
-              MO Center= -1.3D-04,  2.1D-01,  2.7D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.480918  1 C  s                 34     -0.335062  6 Cl s          
-    30     -0.319542  6 Cl s                 26      0.270334  6 Cl s          
-    15     -0.221148  2 F  s                  2      0.175586  1 C  s          
-     1     -0.165932  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.551800D-01
-              MO Center= -1.9D-01,  1.8D+00,  7.2D-02, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.311131  2 F  pz                14      0.288400  2 F  pz         
-     5      0.242757  1 C  pz                 9      0.215148  1 C  pz         
-    16      0.204171  2 F  px                12      0.188504  2 F  px         
-    19      0.153440  3 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.419156D-01
-              MO Center= -2.4D-01,  1.9D+00, -6.0D-03, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.352868  2 F  px                12      0.326221  2 F  px         
-     7      0.230922  1 C  px                 3      0.226239  1 C  px         
-    18     -0.209776  2 F  pz                14     -0.193904  2 F  pz         
-
- Vector   13  Occ=2.000000D+00  E=-6.022107D-01
-              MO Center= -2.1D-01,  2.2D+00,  1.2D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.463356  2 F  py                13      0.389594  2 F  py         
-     4     -0.256191  1 C  py                18      0.186632  2 F  pz         
-    14      0.162485  2 F  pz                 8     -0.155831  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-5.083281D-01
-              MO Center= -2.8D-01,  1.7D+00,  1.4D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.429310  2 F  px                12      0.362414  2 F  px         
-     3     -0.280007  1 C  px                24      0.214791  5 H  s          
-    23      0.197025  5 H  s                 19     -0.174927  3 H  s          
-    20     -0.155805  3 H  s                 18      0.152672  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-5.080779D-01
-              MO Center= -8.9D-02,  1.7D+00, -4.6D-02, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.414834  2 F  pz                14      0.350618  2 F  pz         
-     5     -0.277205  1 C  pz                22      0.230491  4 H  s          
-    21      0.210689  4 H  s          
-
- Vector   16  Occ=2.000000D+00  E=-3.629342D-01
-              MO Center=  2.8D-01, -1.8D+00,  8.3D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.580691  6 Cl pz                33      0.549827  6 Cl pz         
-    29     -0.263167  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.627477D-01
-              MO Center=  2.8D-01, -1.8D+00,  8.3D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.579463  6 Cl px                31      0.549033  6 Cl px         
-    27     -0.262747  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.595231D-01
-              MO Center=  2.7D-01, -1.8D+00,  8.4D-02, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.575324  6 Cl py                32      0.552016  6 Cl py         
-    28     -0.263420  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 3.004053D-01
-              MO Center= -6.4D-02,  1.1D+00,  1.0D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.565042  1 C  s                 20     -1.162080  3 H  s          
-     8     -0.944322  1 C  py                24     -0.776972  5 H  s          
-    22     -0.770725  4 H  s                 15      0.357427  2 F  s          
-     4     -0.263648  1 C  py                17     -0.251154  2 F  py         
-     7      0.235646  1 C  px                 9      0.172381  1 C  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.283921D-01
-              MO Center= -3.0D-01,  9.8D-01, -4.1D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.553399  1 C  s                 22     -1.076185  4 H  s          
-    24     -1.005442  5 H  s                  9     -0.585035  1 C  pz         
-    15     -0.382272  2 F  s                 17      0.366205  2 F  py         
-     7     -0.337928  1 C  px                 8      0.219697  1 C  py         
-    13      0.199128  2 F  py                30      0.198556  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.639442D-01
-              MO Center= -3.8D-01,  7.9D-01, -4.3D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.507188  5 H  s                 22      1.441880  4 H  s          
-     7     -1.193920  1 C  px                 9      0.660654  1 C  pz         
-     3     -0.280341  1 C  px                 8     -0.167468  1 C  py         
-     5      0.156139  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.810967D-01
-              MO Center=  2.6D-01,  1.0D+00,  6.1D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.828919  3 H  s                  9     -1.132411  1 C  pz         
-     6     -0.739784  1 C  s                 22     -0.580397  4 H  s          
-     7     -0.572485  1 C  px                24     -0.539054  5 H  s          
-     8     -0.499295  1 C  py                15      0.375816  2 F  s          
-    17     -0.310728  2 F  py                 5     -0.233123  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.403472D-01
-              MO Center=  2.6D-01, -1.7D+00,  7.2D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.742925  6 Cl s                 34     -1.603456  6 Cl s          
-    26     -0.417071  6 Cl s                  6     -0.386260  1 C  s          
-     4     -0.272498  1 C  py                 8      0.183895  1 C  py         
-    20      0.176012  3 H  s                 32     -0.161823  6 Cl py         
-    36      0.152663  6 Cl py         
-
- Vector   24  Occ=0.000000D+00  E= 8.681053D-01
-              MO Center=  2.0D-01, -1.5D+00,  8.5D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.124098  6 Cl pz                37     -1.038754  6 Cl pz         
-     9     -0.558850  1 C  pz                29     -0.326727  6 Cl pz         
-    31     -0.271628  6 Cl px                21     -0.262953  4 H  s          
-    35      0.251611  6 Cl px                 5      0.180906  1 C  pz         
-    22     -0.171454  4 H  s                 19      0.166766  3 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.700799D-01
-              MO Center=  2.5D-01, -1.5D+00,  5.2D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.127406  6 Cl px                35     -1.043640  6 Cl px         
-     7     -0.521529  1 C  px                27     -0.327529  6 Cl px         
-    33      0.277205  6 Cl pz                37     -0.256771  6 Cl pz         
-    23     -0.248007  5 H  s                  9     -0.181300  1 C  pz         
-    24     -0.176072  5 H  s                 19      0.172451  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 8.763522D-01
-              MO Center=  1.7D-01, -1.1D+00,  4.7D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.032645  6 Cl py                36     -0.920923  6 Cl py         
-     4     -0.500901  1 C  py                 8      0.408300  1 C  py         
-     6     -0.328213  1 C  s                 28     -0.302297  6 Cl py         
-    20      0.164727  3 H  s                 31     -0.157463  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.491191D-01
-              MO Center= -1.7D-01,  8.3D-01, -1.6D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.189690  1 C  pz                 7      0.753902  1 C  px         
-     5     -0.620036  1 C  pz                19     -0.504776  3 H  s          
-     3     -0.406342  1 C  px                33      0.379658  6 Cl pz         
-    37     -0.378267  6 Cl pz                23      0.286393  5 H  s          
-    21      0.242551  4 H  s                 31      0.225360  6 Cl px         
-
- Vector   28  Occ=0.000000D+00  E= 9.589188D-01
-              MO Center= -7.2D-02,  9.1D-01,  7.8D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.116317  1 C  px                 9     -0.727086  1 C  pz         
-     3     -0.617364  1 C  px                21     -0.477814  4 H  s          
-    23      0.451251  5 H  s                  5      0.400076  1 C  pz         
-    35     -0.346988  6 Cl px                31      0.344361  6 Cl px         
-    37      0.233424  6 Cl pz                33     -0.232204  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.07369144 y =   0.05396599 z =   0.14105361
-
- moments of inertia (a.u.)
- ------------------
-         967.884321268801         118.678228194961           0.137180617757
-         118.678228194961          27.190232198256          -4.734575176472
-           0.137180617757          -4.734575176472         981.713559922463
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.22   1.99  0.38  1.53  1.03  1.28
-    2 F    9     9.46   1.98  0.44  2.45  1.55  3.03
-    3 H    1     0.77   0.51  0.26
-    4 H    1     0.79   0.48  0.30
-    5 H    1     0.78   0.48  0.30
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.14
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.424897      0.000000      2.218606
-     1   0 1 0      2.230937      0.000000      3.441810
-     1   0 0 1     -0.294069      0.000000      4.514707
-
-     2   2 0 0    -20.461151      0.000000     12.931551
-     2   1 1 0      2.739255      0.000000    -57.140470
-     2   1 0 1      0.007022      0.000000      0.335989
-     2   0 2 0    -41.133715      0.000000    466.338091
-     2   0 1 1      0.020512      0.000000      2.101831
-     2   0 0 2    -20.108781      0.000000      6.740120
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.289767   2.215402  -0.071283    0.001384  -0.026718  -0.003623
-   2 F      -0.488720   4.967175   0.281621    0.010604   0.020950   0.023098
-   3 H       0.738144   1.823863   1.572726   -0.011675   0.024304  -0.013689
-   4 H       0.740704   1.680112  -1.758801    0.001681  -0.012491  -0.003847
-   5 H      -2.106539   1.271753  -0.084218   -0.001330  -0.012340  -0.002212
-   6 Cl      0.528434  -3.490053   0.157536   -0.000665   0.006295   0.000273
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
-                 ----------------------------------------
- neb: finished bead                     2
- neb: final energy  -595.75430237610817     
- neb: running bead                     3
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.32390784    2.07158069   -0.17589500     2.000
-     2   -0.31743994    5.03271770    0.59320451     1.720
-     3    0.65878531    1.88365080    1.46171547     1.300
-     4    0.69309787    1.57453170   -1.88154850     1.300
-     5   -2.17576897    1.17315927   -0.20224141     1.300
-     6    0.58749009   -3.26738874    0.30234589     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   176 )     176
-    2 (     24,   381 )     381
-    3 (      8,   118 )     118
-    4 (     11,   145 )     145
-    5 (     14,   138 )     138
-    6 (     28,   501 )     501
- number of -cosmo- surface points =      103
- molecular surface =     90.601 angstrom**2
- molecular volume  =     55.920 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     148.4s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     148.4s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 103
-rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 103
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.908D+04 #integrals = 1.703D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7191342605  4.02D-04  1.04D-04    145.7
-                 2     -595.7191343944  2.65D-06  8.97D-07    145.8
-                 3     -595.7191344413  4.23D-07  2.21D-07    145.8
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7191344413
- (electrostatic) solvation energy =       595.7191344413 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.719134441322
-      One-electron energy =  -1001.837707960909
-      Two-electron energy =    318.553557368531
- Nuclear repulsion energy =     81.009208703144
-             COSMO energy =      6.555807447912
-
-        Time for solution =      0.3s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9741
-    2  -26.0678
-    3  -11.2292
-    4  -10.3631
-    5   -7.8260
-    6   -7.8259
-    7   -7.8258
-    8   -1.4635
-    9   -0.9557
-   10   -0.9262
-   11   -0.6455
-   12   -0.6121
-   13   -0.5500
-   14   -0.5126
-   15   -0.5005
-   16   -0.3643
-   17   -0.3640
-   18   -0.3591
-   19    0.2477
-   20    0.3089
-   21    0.3580
-   22    0.3795
-   23    0.7397
-   24    0.8642
-   25    0.8661
-   26    0.8951
-   27    0.9447
-   28    0.9568
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.463483D+00
-              MO Center= -1.7D-01,  2.6D+00,  2.9D-01, r^2= 4.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.788176  2 F  s                 10     -0.248104  2 F  s          
-    11      0.236977  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.556909D-01
-              MO Center=  1.2D-01, -5.6D-01,  7.4D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.422628  6 Cl s                 34      0.420142  6 Cl s          
-     6      0.366987  1 C  s                 26     -0.352306  6 Cl s          
-
- Vector   10  Occ=2.000000D+00  E=-9.261932D-01
-              MO Center=  5.1D-02, -7.6D-02,  4.7D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.461054  1 C  s                 34     -0.379284  6 Cl s          
-    30     -0.358108  6 Cl s                 26      0.303747  6 Cl s          
-    15     -0.174406  2 F  s                  2      0.168927  1 C  s          
-     1     -0.158680  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.455059D-01
-              MO Center= -1.3D-01,  1.5D+00,  5.9D-02, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.291832  1 C  pz                 9      0.223151  1 C  pz         
-    17     -0.200511  2 F  py                19      0.194955  3 H  s          
-    18      0.189830  2 F  pz                13     -0.177296  2 F  py         
-    14      0.176265  2 F  pz                 3      0.150138  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.120799D-01
-              MO Center= -2.3D-01,  1.6D+00, -4.8D-02, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.297421  2 F  px                12      0.272023  2 F  px         
-     3      0.270563  1 C  px                 7      0.258769  1 C  px         
-    23     -0.168128  5 H  s                 21      0.163882  4 H  s          
-    18     -0.161542  2 F  pz         
-
- Vector   13  Occ=2.000000D+00  E=-5.500325D-01
-              MO Center= -1.6D-01,  2.3D+00,  2.4D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.386189  2 F  pz                14      0.331867  2 F  pz         
-    17      0.321476  2 F  py                13      0.268433  2 F  py         
-     4     -0.201905  1 C  py                 8     -0.177338  1 C  py         
-    16      0.163520  2 F  px         
-
- Vector   14  Occ=2.000000D+00  E=-5.125701D-01
-              MO Center= -2.2D-01,  2.0D+00,  6.0D-02, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.433257  2 F  px                12      0.369767  2 F  px         
-    18     -0.251612  2 F  pz                 3     -0.214257  1 C  px         
-    14     -0.214845  2 F  pz                22     -0.186672  4 H  s          
-    24      0.186864  5 H  s                 23      0.164767  5 H  s          
-    21     -0.162724  4 H  s          
-
- Vector   15  Occ=2.000000D+00  E=-5.004898D-01
-              MO Center= -9.6D-02,  2.0D+00,  2.7D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.341644  2 F  py                18     -0.299732  2 F  pz         
-    13      0.284038  2 F  py                14     -0.257327  2 F  pz         
-    16     -0.232808  2 F  px                 5      0.212250  1 C  pz         
-    12     -0.198410  2 F  px                19      0.197671  3 H  s          
-
- Vector   16  Occ=2.000000D+00  E=-3.643278D-01
-              MO Center=  3.1D-01, -1.7D+00,  1.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.570145  6 Cl pz                33      0.540460  6 Cl pz         
-    29     -0.258620  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.639899D-01
-              MO Center=  3.1D-01, -1.7D+00,  1.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.568853  6 Cl px                31      0.539722  6 Cl px         
-    27     -0.258203  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.590521D-01
-              MO Center=  3.0D-01, -1.6D+00,  1.7D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.574233  6 Cl py                32      0.547375  6 Cl py         
-    28     -0.261374  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 2.477153D-01
-              MO Center= -1.9D-01,  1.4D+00, -4.8D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.729543  1 C  py                20      0.505448  3 H  s          
-    17      0.427161  2 F  py                15     -0.405107  2 F  s          
-     4      0.370406  1 C  py                 9     -0.300349  1 C  pz         
-     7     -0.263517  1 C  px                13      0.255187  2 F  py         
-    18      0.160675  2 F  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.089340D-01
-              MO Center= -2.7D-01,  7.3D-01, -3.3D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.216327  1 C  s                 24     -1.242477  5 H  s          
-    22     -1.233846  4 H  s                 20     -0.811641  3 H  s          
-     8     -0.499159  1 C  py                 9     -0.202445  1 C  pz         
-     1     -0.160797  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.579837D-01
-              MO Center= -3.8D-01,  7.4D-01, -5.0D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.473395  5 H  s                 22      1.451105  4 H  s          
-     7     -1.192161  1 C  px                 9      0.636303  1 C  pz         
-     3     -0.279138  1 C  px                 8     -0.161568  1 C  py         
-     5      0.151728  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.795314D-01
-              MO Center=  2.7D-01,  9.7D-01,  5.8D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.091633  3 H  s                  9     -1.322005  1 C  pz         
-    22     -0.730171  4 H  s                  6     -0.672821  1 C  s          
-     7     -0.657227  1 C  px                24     -0.607467  5 H  s          
-     8     -0.366245  1 C  py                 5     -0.241719  1 C  pz         
-    15      0.199189  2 F  s                 17     -0.195216  2 F  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.396608D-01
-              MO Center=  3.0D-01, -1.7D+00,  1.5D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.746631  6 Cl s                 34     -1.600139  6 Cl s          
-    26     -0.419373  6 Cl s                  6     -0.347012  1 C  s          
-     4     -0.243847  1 C  py                32     -0.193282  6 Cl py         
-    36      0.191534  6 Cl py                 8      0.180930  1 C  py         
-    20      0.160231  3 H  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.642445D-01
-              MO Center=  1.9D-01, -1.2D+00,  1.3D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.027684  6 Cl pz                37     -0.944676  6 Cl pz         
-     9     -0.641484  1 C  pz                31     -0.472233  6 Cl px         
-    35      0.433654  6 Cl px                29     -0.299089  6 Cl pz         
-    21     -0.291729  4 H  s                  5      0.225647  1 C  pz         
-    22     -0.191285  4 H  s                  7      0.182532  1 C  px         
-
- Vector   25  Occ=0.000000D+00  E= 8.660654D-01
-              MO Center=  2.4D-01, -1.2D+00,  6.5D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.008759  6 Cl px                35     -0.929200  6 Cl px         
-     7     -0.598359  1 C  px                33      0.443102  6 Cl pz         
-    37     -0.408567  6 Cl pz                 9     -0.379840  1 C  pz         
-    27     -0.293423  6 Cl px                23     -0.258985  5 H  s          
-    20      0.252507  3 H  s                 19      0.235616  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 8.951142D-01
-              MO Center=  2.1D-01, -1.1D+00,  1.1D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.063108  6 Cl py                36     -0.952186  6 Cl py         
-     4     -0.412244  1 C  py                28     -0.310337  6 Cl py         
-     8      0.306541  1 C  py                 6     -0.301707  1 C  s          
-    31     -0.250897  6 Cl px                35      0.228546  6 Cl px         
-    19      0.169700  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.446996D-01
-              MO Center= -1.6D-01,  5.6D-01, -1.9D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.210319  1 C  pz                 7      0.716283  1 C  px         
-     5     -0.610165  1 C  pz                37     -0.456880  6 Cl pz         
-    33      0.454032  6 Cl pz                19     -0.447434  3 H  s          
-     3     -0.385355  1 C  px                23      0.278006  5 H  s          
-    21      0.254206  4 H  s                 35     -0.245247  6 Cl px         
-
- Vector   28  Occ=0.000000D+00  E= 9.567924D-01
-              MO Center= -6.0D-02,  7.2D-01,  3.1D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.071015  1 C  px                 9     -0.674295  1 C  pz         
-     3     -0.610500  1 C  px                21     -0.461301  4 H  s          
-    23      0.441728  5 H  s                 35     -0.431675  6 Cl px         
-    31      0.421496  6 Cl px                 5      0.377290  1 C  pz         
-    37      0.272959  6 Cl pz                33     -0.267670  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.14198684 y =   0.15775030 z =   0.27692045
-
- moments of inertia (a.u.)
- ------------------
-         922.484870812319         107.295646557061          -0.704520117645
-         107.295646557061          30.269604062474         -14.336997175826
-          -0.704520117645         -14.336997175826         931.304104655984
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.28   1.99  0.39  1.50  1.07  1.33
-    2 F    9     9.47   1.98  0.44  2.43  1.55  3.06
-    3 H    1     0.74   0.52  0.22
+    1 C    6     6.71   2.00  0.53  3.12  0.53  0.53
+    2 F    9     9.76   1.99  0.42  2.56  1.55  3.25
+    3 H    1     0.71   0.59  0.12
     4 H    1     0.77   0.48  0.29
-    5 H    1     0.77   0.47  0.29
-    6 Cl  17    17.97   2.00  1.96  5.91  1.04  2.94  1.00  3.13
+    5 H    1     0.85   0.56  0.30
+    6 Cl  17    17.20   2.00  1.97  5.92  1.07  3.17  1.14  1.92
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -66535,19 +60884,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.562730      0.000000      4.363039
-     1   0 1 0      1.745843      0.000000      6.809677
-     1   0 0 1     -0.641927      0.000000      8.801276
+     1   1 0 0     -0.244117      0.000000    -11.902880
+     1   0 1 0     -0.129960      0.000000     14.443559
+     1   0 0 1     -1.234983      0.000000      3.936900
 
-     2   2 0 0    -20.354298      0.000000     13.052222
-     2   1 1 0      2.608986      0.000000    -51.257070
-     2   1 0 1     -0.039121      0.000000      1.765600
-     2   0 2 0    -41.188179      0.000000    442.595596
-     2   0 1 1     -0.289632      0.000000      7.442149
-     2   0 0 2    -20.127765      0.000000     10.624419
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -18.997987      0.000000     20.323488
+     2   1 1 0     -2.068639      0.000000     14.213314
+     2   1 0 1     -1.838139      0.000000     15.872307
+     2   0 2 0    -23.760774      0.000000     46.303773
+     2   0 1 1     -2.054185      0.000000     25.053445
+     2   0 0 2    -21.480069      0.000000     37.868453
 
                               NWChem Gradients Module
                               -----------------------
@@ -66564,42 +60910,67 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.323908   2.071581  -0.175895    0.011903  -0.053252  -0.001940
-   2 F      -0.317440   5.032718   0.593205    0.019174   0.042574   0.044521
-   3 H       0.658785   1.883651   1.461715   -0.025728   0.042783  -0.033119
-   4 H       0.693098   1.574532  -1.881548   -0.000137  -0.020960  -0.005005
-   5 H      -2.175769   1.173159  -0.202241   -0.003969  -0.021811  -0.004884
-   6 Cl      0.587490  -3.267389   0.302346   -0.001244   0.010667   0.000427
+   1 C      -0.578596   0.891727  -0.807913   -0.202968  -4.779742   2.899101
+   2 F       0.675830   1.798566   1.753911   -0.318248  -0.240246  -0.622809
+   3 H      -0.127149   1.646715   0.061547   -0.425903  -0.810918  -0.527267
+   4 H       0.606553   0.999012  -2.211648   -0.030716  -0.133820   0.100790
+   5 H      -1.954317   1.261237  -0.023836    0.305702  -0.353003  -0.000189
+   6 Cl     -0.766992  -0.647109  -0.283935    0.672132   6.317730  -1.849626
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
- neb: finished bead                     3
- neb: final energy  -595.71913444132235     
- neb: running bead                     4
+ string: finished bead   7 energy=       -592.085498
+ string: running bead                     8
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.57968937    0.89115775   -0.80803948     2.000
+     2    1.18608006    2.18901472    2.55894692     1.720
+     3    0.02951186    1.61922869    0.32587899     1.300
+     4    0.61195999    1.01796590   -2.27201489     1.300
+     5   -2.17106373    1.45692378   -0.42651419     1.300
+     6   -0.97814980   -1.34196728   -0.30254601     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     26,     0 )       0
+    3 (      1,     0 )       0
+    4 (     12,     0 )       0
+    5 (     10,     0 )       0
+    6 (     23,     0 )       0
+ number of -cosmo- surface points =       90
+ molecular surface =     84.467 angstrom**2
+ molecular volume  =     52.382 angstrom**3
+ G(cav/disp)       =      1.282 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -66608,31 +60979,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.35555497    1.84175016   -0.27299983     2.000
-     2   -0.16783821    5.15293635    0.88123590     1.720
-     3    0.58016281    2.00243374    1.36287339     1.300
-     4    0.67227395    1.48283582   -1.98551916     1.300
-     5   -2.23559568    1.07952954   -0.29554039     1.300
-     6    0.62880862   -3.09123420    0.40753105     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   176 )     176
-    2 (     24,   404 )     404
-    3 (      8,    93 )      93
-    4 (     11,   146 )     146
-    5 (     14,   140 )     140
-    6 (     28,   486 )     486
- number of -cosmo- surface points =      103
- molecular surface =     89.970 angstrom**2
- molecular volume  =     55.523 angstrom**3
- G(cav/disp)       =      1.310 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -66668,7 +61014,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at     149.2s
+ Forming initial guess at     153.7s
 
 
  Loading old vectors from job with title :
@@ -66676,7 +61022,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     149.2s
+ Starting SCF solution at     153.7s
 
 
 
@@ -66690,285 +61036,289 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.919D+04 #integrals = 1.734D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6685343749  3.67D-04  1.11D-04    146.4
-                 2     -595.6685345560  1.31D-06  2.91D-07    146.5
-                 3     -595.6685345712  1.26D-06  6.05D-07    146.6
-                 4     -595.6685345201  7.99D-07  3.23D-07    146.7
+                 1     -594.9413964694  6.42D-01  1.60D-01    153.7
+                 2     -594.9561038293  1.07D-01  3.07D-02    153.8
+                 3     -594.9571677649  5.41D-03  2.18D-03    153.9
+                 4     -594.9571726216  2.79D-04  1.14D-04    154.0
+                 5     -594.9571726362  4.19D-05  1.96D-05    154.2
+                 6     -594.9571726348  6.82D-06  3.32D-06    154.4
+                 7     -594.9571726452  1.13D-06  5.46D-07    154.5
+                 8     -594.9571726362  2.03D-07  9.48D-08    154.6
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6685345201
- (electrostatic) solvation energy =       595.6685345201 (******** kcal/mol)
+                 sol phase energy =      -594.9571726362
+ (electrostatic) solvation energy =       594.9571726362 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.668534520077
-      One-electron energy =  -1000.745260225709
-      Two-electron energy =    318.211155730960
- Nuclear repulsion energy =     80.345289612932
-             COSMO energy =      6.520280361739
+         Total SCF energy =   -594.957172636161
+      One-electron energy =  -1084.555604540419
+      Two-electron energy =    359.797819712883
+ Nuclear repulsion energy =    122.600744790461
+             COSMO energy =      7.199867400913
 
-        Time for solution =      0.4s
+        Time for solution =      0.9s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9813
-    2  -26.0002
-    3  -11.2432
-    4  -10.3704
-    5   -7.8333
-    6   -7.8329
-    7   -7.8329
-    8   -1.3913
-    9   -0.9698
-   10   -0.9286
-   11   -0.6452
-   12   -0.6066
-   13   -0.4853
-   14   -0.4852
-   15   -0.4574
-   16   -0.3698
-   17   -0.3694
-   18   -0.3586
-   19    0.1689
-   20    0.3051
-   21    0.3537
-   22    0.3800
-   23    0.7405
-   24    0.8514
-   25    0.8550
-   26    0.9178
-   27    0.9422
-   28    0.9467
+    1 -104.0471
+    2  -25.8100
+    3  -11.0636
+    4  -10.4749
+    5   -7.9427
+    6   -7.9293
+    7   -7.9285
+    8   -1.3787
+    9   -1.2567
+   10   -0.8725
+   11   -0.7532
+   12   -0.7003
+   13   -0.5910
+   14   -0.3939
+   15   -0.3626
+   16   -0.3527
+   17   -0.3507
+   18   -0.2715
+   19    0.3244
+   20    0.3561
+   21    0.4326
+   22    0.6264
+   23    0.6669
+   24    0.8009
+   25    0.8263
+   26    0.8539
+   27    0.9216
+   28    1.1080
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.391308D+00
-              MO Center= -8.9D-02,  2.7D+00,  4.5D-01, r^2= 4.1D-01
+ Vector    8  Occ=2.000000D+00  E=-1.378693D+00
+              MO Center= -4.0D-01, -4.3D-02, -2.0D-01, r^2= 8.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.802665  2 F  s                 10     -0.250638  2 F  s          
-    11      0.237545  2 F  s          
+    30      0.436674  6 Cl s                  6      0.404141  1 C  s          
+    26     -0.343219  6 Cl s                 32      0.196985  6 Cl py         
+     1     -0.175355  1 C  s                  2      0.174399  1 C  s          
+     4     -0.158478  1 C  py         
 
- Vector    9  Occ=2.000000D+00  E=-9.697609D-01
-              MO Center=  9.5D-02, -4.1D-01,  5.9D-02, r^2= 2.6D+00
+ Vector    9  Occ=2.000000D+00  E=-1.256699D+00
+              MO Center=  5.5D-01,  1.1D+00,  1.2D+00, r^2= 7.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.403364  6 Cl s                  6      0.394936  1 C  s          
-    34      0.389908  6 Cl s                 26     -0.333763  6 Cl s          
-     2      0.153883  1 C  s          
+    15      0.785956  2 F  s                 10     -0.244447  2 F  s          
+    11      0.223554  2 F  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.286267D-01
-              MO Center=  7.4D-02, -2.7D-01,  5.0D-02, r^2= 2.9D+00
+ Vector   10  Occ=2.000000D+00  E=-8.724990D-01
+              MO Center= -3.6D-01,  2.1D-01, -1.5D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.444227  1 C  s                 34     -0.409285  6 Cl s          
-    30     -0.381516  6 Cl s                 26      0.324483  6 Cl s          
-     2      0.170807  1 C  s                  1     -0.155227  1 C  s          
+     6      0.567822  1 C  s                 34     -0.491743  6 Cl s          
+    30     -0.355937  6 Cl s                 26      0.274470  6 Cl s          
+    19      0.193732  3 H  s                  4      0.192062  1 C  py         
 
- Vector   11  Occ=2.000000D+00  E=-6.451688D-01
-              MO Center= -1.2D-01,  1.2D+00,  3.2D-02, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-7.532454D-01
+              MO Center= -2.8D-01,  2.2D-01, -4.9D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.331680  1 C  pz                19      0.239076  3 H  s          
-     9      0.237251  1 C  pz                 3      0.183842  1 C  px         
-    17     -0.167531  2 F  py         
+     3      0.316975  1 C  px                31      0.263647  6 Cl px         
+     7      0.254156  1 C  px                21      0.187290  4 H  s          
+     9     -0.163772  1 C  pz                 5     -0.158953  1 C  pz         
+    23     -0.157910  5 H  s          
 
- Vector   12  Occ=2.000000D+00  E=-6.066415D-01
-              MO Center= -2.7D-01,  9.5D-01, -2.9D-01, r^2= 1.4D+00
+ Vector   12  Occ=2.000000D+00  E=-7.002894D-01
+              MO Center= -3.2D-01,  6.1D-02, -1.8D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.335648  1 C  px                 7      0.265496  1 C  px         
-    21      0.221308  4 H  s                 23     -0.219596  5 H  s          
-     5     -0.197072  1 C  pz                22      0.159046  4 H  s          
-    24     -0.157402  5 H  s                  9     -0.155938  1 C  pz         
+    34      0.310598  6 Cl s                 33      0.290751  6 Cl pz         
+     5      0.283019  1 C  pz                 9      0.255698  1 C  pz         
+     3      0.199457  1 C  px         
 
- Vector   13  Occ=2.000000D+00  E=-4.853039D-01
-              MO Center= -9.5D-02,  2.5D+00,  4.2D-01, r^2= 9.4D-01
+ Vector   13  Occ=2.000000D+00  E=-5.910067D-01
+              MO Center= -5.0D-01, -3.1D-01, -3.6D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.466669  2 F  pz                14      0.395933  2 F  pz         
-    16      0.355813  2 F  px                12      0.301854  2 F  px         
-     6     -0.154976  1 C  s          
+    34     -0.482476  6 Cl s                 32      0.461119  6 Cl py         
+     4     -0.336676  1 C  py                28     -0.223732  6 Cl py         
+     8     -0.201795  1 C  py                31      0.172926  6 Cl px         
 
- Vector   14  Occ=2.000000D+00  E=-4.851777D-01
-              MO Center= -1.0D-01,  2.6D+00,  4.0D-01, r^2= 8.0D-01
+ Vector   14  Occ=2.000000D+00  E=-3.938551D-01
+              MO Center=  5.9D-02,  3.0D-01,  4.5D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.480163  2 F  px                12      0.406924  2 F  px         
-    18     -0.361824  2 F  pz                14     -0.306704  2 F  pz         
+    33      0.408103  6 Cl pz                37      0.400497  6 Cl pz         
+    18      0.360844  2 F  pz                14      0.304844  2 F  pz         
+    20     -0.268338  3 H  s                 29     -0.184900  6 Cl pz         
+     6      0.167618  1 C  s                 22      0.166121  4 H  s          
 
- Vector   15  Occ=2.000000D+00  E=-4.573514D-01
-              MO Center= -4.7D-02,  1.9D+00,  3.3D-01, r^2= 2.6D+00
+ Vector   15  Occ=2.000000D+00  E=-3.626481D-01
+              MO Center= -9.4D-02,  1.3D-01,  3.5D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.491666  2 F  py                13      0.408660  2 F  py         
-     8     -0.193275  1 C  py                32      0.162217  6 Cl py         
+    35      0.436666  6 Cl px                31      0.411774  6 Cl px         
+    16     -0.262324  2 F  px                18      0.248942  2 F  pz         
+     7     -0.213930  1 C  px                12     -0.207198  2 F  px         
+    14      0.199750  2 F  pz                27     -0.183875  6 Cl px         
+    36     -0.163397  6 Cl py                37     -0.162161  6 Cl pz         
 
- Vector   16  Occ=2.000000D+00  E=-3.698440D-01
-              MO Center=  3.3D-01, -1.6D+00,  2.2D-01, r^2= 1.3D+00
+ Vector   16  Occ=2.000000D+00  E=-3.527181D-01
+              MO Center=  4.5D-01,  9.3D-01,  1.1D+00, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.542272  6 Cl pz                33      0.518237  6 Cl pz         
-    29     -0.247539  6 Cl pz                35      0.203704  6 Cl px         
-    31      0.194490  6 Cl px         
+    16      0.505860  2 F  px                12      0.398387  2 F  px         
+    17      0.287330  2 F  py                13      0.226441  2 F  py         
+    31      0.204471  6 Cl px                35      0.190737  6 Cl px         
 
- Vector   17  Occ=2.000000D+00  E=-3.694023D-01
-              MO Center=  3.3D-01, -1.6D+00,  2.1D-01, r^2= 1.3D+00
+ Vector   17  Occ=2.000000D+00  E=-3.507202D-01
+              MO Center=  4.2D-01,  8.6D-01,  1.0D+00, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.538430  6 Cl px                31      0.515322  6 Cl px         
-    27     -0.246043  6 Cl px                37     -0.204197  6 Cl pz         
-    33     -0.195437  6 Cl pz         
+    17      0.549641  2 F  py                13      0.431269  2 F  py         
+    35     -0.199863  6 Cl px                16     -0.184981  2 F  px         
+    33      0.183257  6 Cl pz         
 
- Vector   18  Occ=2.000000D+00  E=-3.585925D-01
-              MO Center=  2.9D-01, -1.1D+00,  2.5D-01, r^2= 3.1D+00
+ Vector   18  Occ=2.000000D+00  E=-2.715384D-01
+              MO Center=  2.8D-02,  4.3D-01,  4.5D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.556073  6 Cl py                32      0.521076  6 Cl py         
-    28     -0.249214  6 Cl py                17     -0.210143  2 F  py         
-    13     -0.166830  2 F  py         
+     6      0.420763  1 C  s                 18      0.410634  2 F  pz         
+     9      0.380916  1 C  pz                37     -0.357226  6 Cl pz         
+    14      0.327737  2 F  pz                20     -0.297109  3 H  s          
+    35     -0.289671  6 Cl px                33     -0.254695  6 Cl pz         
+     5      0.244736  1 C  pz                 7      0.239881  1 C  px         
 
- Vector   19  Occ=0.000000D+00  E= 1.688785D-01
-              MO Center= -1.9D-01,  1.3D+00, -7.5D-02, r^2= 1.8D+00
+ Vector   19  Occ=0.000000D+00  E= 3.243955D-01
+              MO Center= -4.5D-01,  3.8D-01, -6.3D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.655983  1 C  py                 4      0.415770  1 C  py         
-    17      0.346505  2 F  py                15     -0.250450  2 F  s          
-    13      0.226741  2 F  py                 6      0.180740  1 C  s          
-     7     -0.176601  1 C  px                18      0.174410  2 F  pz         
-    36      0.163206  6 Cl py                 9     -0.155993  1 C  pz         
+     6      2.820690  1 C  s                 24     -1.411463  5 H  s          
+    22     -1.251104  4 H  s                 34     -0.988930  6 Cl s          
+    36     -0.703716  6 Cl py                 9     -0.550861  1 C  pz         
+     7     -0.433191  1 C  px                37      0.432334  6 Cl pz         
+    30      0.195433  6 Cl s          
 
- Vector   20  Occ=0.000000D+00  E= 3.050932D-01
-              MO Center= -3.1D-01,  6.9D-01, -4.5D-01, r^2= 3.1D+00
+ Vector   20  Occ=0.000000D+00  E= 3.561190D-01
+              MO Center= -4.9D-01,  5.6D-01, -8.2D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.188124  1 C  s                 22     -1.279024  4 H  s          
-    24     -1.257970  5 H  s                 20     -0.679624  3 H  s          
-     8     -0.407974  1 C  py                 9     -0.276631  1 C  pz         
-     1     -0.155993  1 C  s          
+    24     -2.060335  5 H  s                 22      2.007657  4 H  s          
+     7     -1.680482  1 C  px                 9      1.269074  1 C  pz         
+     6      0.662405  1 C  s                 36     -0.349580  6 Cl py         
+    34     -0.345026  6 Cl s                 35      0.294705  6 Cl px         
+    20     -0.284709  3 H  s                 37     -0.243383  6 Cl pz         
 
- Vector   21  Occ=0.000000D+00  E= 3.537036D-01
-              MO Center= -4.1D-01,  6.8D-01, -5.8D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 4.325760D-01
+              MO Center= -5.4D-01, -5.6D-01, -1.9D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.507252  4 H  s                 24     -1.508011  5 H  s          
-     7     -1.194702  1 C  px                 9      0.715683  1 C  pz         
-     3     -0.267512  1 C  px                 8     -0.162098  1 C  py         
-     5      0.159164  1 C  pz         
+    34      3.304109  6 Cl s                  6     -2.973873  1 C  s          
+    36      2.478134  6 Cl py                 8      1.808791  1 C  py         
+    24     -0.961501  5 H  s                  9     -0.801769  1 C  pz         
+    20      0.599865  3 H  s                 35      0.548196  6 Cl px         
+    37     -0.444355  6 Cl pz                22     -0.414123  4 H  s          
 
- Vector   22  Occ=0.000000D+00  E= 3.799538D-01
-              MO Center=  2.6D-01,  1.0D+00,  6.4D-01, r^2= 2.3D+00
+ Vector   22  Occ=0.000000D+00  E= 6.263745D-01
+              MO Center= -1.5D-01,  3.3D-01,  1.6D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.279576  3 H  s                  9     -1.342528  1 C  pz         
-     7     -0.760073  1 C  px                 6     -0.750142  1 C  s          
-    24     -0.669645  5 H  s                 22     -0.623075  4 H  s          
-     8     -0.345350  1 C  py                 5     -0.217311  1 C  pz         
+    20      4.210280  3 H  s                  6     -2.312348  1 C  s          
+     9     -1.648163  1 C  pz                 8     -1.270359  1 C  py         
+     7     -1.073141  1 C  px                36     -0.891954  6 Cl py         
+    37      0.697051  6 Cl pz                15     -0.688379  2 F  s          
+    34     -0.626448  6 Cl s                 30     -0.362404  6 Cl s          
 
- Vector   23  Occ=0.000000D+00  E= 7.405183D-01
-              MO Center=  3.6D-01, -1.7D+00,  2.3D-01, r^2= 2.3D+00
+ Vector   23  Occ=0.000000D+00  E= 6.669285D-01
+              MO Center= -3.1D-01,  5.9D-01, -4.9D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.751609  6 Cl s                 34     -1.604901  6 Cl s          
-    26     -0.420010  6 Cl s                  6     -0.308217  1 C  s          
-    32     -0.253202  6 Cl py                36      0.245611  6 Cl py         
-     4     -0.188303  1 C  py         
+    30      1.287320  6 Cl s                  8      1.244480  1 C  py         
+    24      0.568869  5 H  s                 34     -0.506799  6 Cl s          
+    20     -0.454515  3 H  s                  7      0.441217  1 C  px         
+    32      0.368341  6 Cl py                36     -0.355908  6 Cl py         
+     4     -0.332271  1 C  py                22      0.319763  4 H  s          
 
- Vector   24  Occ=0.000000D+00  E= 8.514063D-01
-              MO Center=  1.2D-01, -9.4D-01,  6.4D-02, r^2= 3.2D+00
+ Vector   24  Occ=0.000000D+00  E= 8.009288D-01
+              MO Center= -7.2D-01, -7.6D-01, -5.6D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.026510  6 Cl pz                37     -0.929352  6 Cl pz         
-     9     -0.855118  1 C  pz                 5      0.326630  1 C  pz         
-    19      0.306452  3 H  s                 20      0.304371  3 H  s          
-    29     -0.299721  6 Cl pz                21     -0.240633  4 H  s          
-     7     -0.219274  1 C  px                32      0.205925  6 Cl py         
+    34      1.627681  6 Cl s                 37     -0.978174  6 Cl pz         
+     8      0.901598  1 C  py                33      0.789363  6 Cl pz         
+    30     -0.722029  6 Cl s                 20     -0.623265  3 H  s          
+    31      0.523816  6 Cl px                32      0.523579  6 Cl py         
+    35     -0.415948  6 Cl px                24     -0.270707  5 H  s          
 
- Vector   25  Occ=0.000000D+00  E= 8.550010D-01
-              MO Center=  2.6D-01, -9.9D-01,  1.4D-01, r^2= 3.1D+00
+ Vector   25  Occ=0.000000D+00  E= 8.263187D-01
+              MO Center= -1.8D-01, -7.2D-01, -3.3D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.041751  6 Cl px                35     -0.946674  6 Cl px         
-     7     -0.711707  1 C  px                23     -0.308071  5 H  s          
-    27     -0.303864  6 Cl px                 3      0.293291  1 C  px         
-    33     -0.227309  6 Cl pz                21      0.215352  4 H  s          
-    24     -0.207925  5 H  s                 37      0.206514  6 Cl pz         
+    35      1.124178  6 Cl px                34      1.021794  6 Cl s          
+    31     -1.016124  6 Cl px                20     -0.799412  3 H  s          
+     8      0.698811  1 C  py                22     -0.585881  4 H  s          
+    24      0.514640  5 H  s                 37     -0.501928  6 Cl pz         
+    32      0.498426  6 Cl py                 7      0.479979  1 C  px         
 
- Vector   26  Occ=0.000000D+00  E= 9.178385D-01
-              MO Center=  2.4D-01, -1.2D+00,  1.6D-01, r^2= 2.6D+00
+ Vector   26  Occ=0.000000D+00  E= 8.539404D-01
+              MO Center= -7.4D-01, -2.4D-01, -2.7D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.078132  6 Cl py                36     -1.006690  6 Cl py         
-    28     -0.311546  6 Cl py                31     -0.304578  6 Cl px         
-    35      0.289209  6 Cl px                 6     -0.265701  1 C  s          
-    33     -0.264356  6 Cl pz                37      0.253072  6 Cl pz         
-     4     -0.241556  1 C  py                19      0.236542  3 H  s          
+    34      2.896647  6 Cl s                 20     -2.020640  3 H  s          
+     8      1.699717  1 C  py                 7      1.007548  1 C  px         
+    30     -0.985408  6 Cl s                 36      0.861390  6 Cl py         
+    33     -0.739795  6 Cl pz                 9      0.681908  1 C  pz         
+    24     -0.541053  5 H  s                 32      0.397065  6 Cl py         
 
- Vector   27  Occ=0.000000D+00  E= 9.422466D-01
-              MO Center= -1.0D-01,  2.5D-01, -2.2D-01, r^2= 3.5D+00
+ Vector   27  Occ=0.000000D+00  E= 9.216253D-01
+              MO Center= -1.5D-01,  5.3D-01, -1.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.048546  1 C  pz                 7      0.851992  1 C  px         
-     5     -0.523356  1 C  pz                37     -0.468270  6 Cl pz         
-     3     -0.456108  1 C  px                33      0.456808  6 Cl pz         
-    36     -0.378516  6 Cl py                19     -0.364539  3 H  s          
-    32      0.352184  6 Cl py                23      0.350179  5 H  s          
+    20      2.166460  3 H  s                 34     -0.786613  6 Cl s          
+     8     -0.674228  1 C  py                37     -0.602892  6 Cl pz         
+    35     -0.549137  6 Cl px                 6     -0.541910  1 C  s          
+    15     -0.506900  2 F  s                 33      0.434721  6 Cl pz         
+    19     -0.431886  3 H  s                  7      0.412672  1 C  px         
 
- Vector   28  Occ=0.000000D+00  E= 9.467375D-01
-              MO Center= -6.3D-02,  4.3D-01,  5.0D-02, r^2= 3.4D+00
+ Vector   28  Occ=0.000000D+00  E= 1.107982D+00
+              MO Center= -1.4D-01,  4.4D-01, -1.9D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.948101  1 C  px                 9     -0.830489  1 C  pz         
-     3     -0.522685  1 C  px                35     -0.488921  6 Cl px         
-    31      0.468597  6 Cl px                21     -0.464908  4 H  s          
-     5      0.447487  1 C  pz                37      0.411047  6 Cl pz         
-    33     -0.397342  6 Cl pz                23      0.366788  5 H  s          
+     7      2.139333  1 C  px                 9     -1.870308  1 C  pz         
+    24      1.331378  5 H  s                 22     -1.086299  4 H  s          
+    21     -0.591846  4 H  s                  3     -0.573106  1 C  px         
+     5      0.544625  1 C  pz                 8     -0.521448  1 C  py         
+    23      0.346229  5 H  s                 37      0.306578  6 Cl pz         
 
 
  center of mass
  --------------
- x =   0.19629515 y =   0.23919392 z =   0.38833619
+ x =  -0.29234341 y =   0.13742098 z =   0.37611608
 
  moments of inertia (a.u.)
  ------------------
-         899.786325531408          95.757405638380          -2.174358155518
-          95.757405638380          36.036992934882         -29.237670047361
-          -2.174358155518         -29.237670047361         901.853883870482
+         299.238562149004         -89.288789585965         -80.759351788612
+         -89.288789585965         194.623615935051        -105.986157311898
+         -80.759351788612        -105.986157311898         231.512917911840
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.34   1.99  0.42  1.46  1.10  1.38
-    2 F    9     9.55   1.98  0.44  2.43  1.56  3.13
-    3 H    1     0.70   0.51  0.19
-    4 H    1     0.74   0.48  0.26
-    5 H    1     0.74   0.48  0.26
-    6 Cl  17    17.94   2.00  1.96  5.91  1.05  2.94  0.99  3.10
+    1 C    6     7.16   1.99  0.44  2.28  1.02  1.45
+    2 F    9     9.83   1.98  0.42  2.49  1.55  3.38
+    3 H    1     0.56   0.55  0.00
+    4 H    1     0.76   0.50  0.26
+    5 H    1     0.77   0.55  0.22
+    6 Cl  17    16.92   2.00  1.96  5.91  1.11  3.25  0.90  1.78
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -66977,19 +61327,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.686321      0.000000      6.062714
-     1   0 1 0      0.946635      0.000000      9.440746
-     1   0 0 1     -1.033492      0.000000     12.302966
+     1   1 0 0     -0.725696      0.000000    -10.961554
+     1   0 1 0     -1.024173      0.000000      6.328754
+     1   0 0 1     -2.056221      0.000000     10.666353
 
-     2   2 0 0    -20.082426      0.000000     13.520277
-     2   1 1 0      2.368744      0.000000    -45.012089
-     2   1 0 1     -0.122537      0.000000      3.724241
-     2   0 2 0    -43.197148      0.000000    429.148357
-     2   0 1 1     -1.255279      0.000000     15.901451
-     2   0 0 2    -20.208222      0.000000     16.146805
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -19.964537      0.000000     36.031405
+     2   1 1 0     -3.055187      0.000000     40.090184
+     2   1 0 1     -3.319595      0.000000     34.702640
+     2   0 2 0    -24.800281      0.000000     84.286720
+     2   0 1 1     -4.523743      0.000000     50.589165
+     2   0 0 2    -24.731235      0.000000     69.857693
 
                               NWChem Gradients Module
                               -----------------------
@@ -67006,2300 +61353,75 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.355555   1.841750  -0.273000    0.009915  -0.041323   0.008336
-   2 F      -0.167838   5.152936   0.881236    0.019963   0.035235   0.042793
-   3 H       0.580163   2.002434   1.362873   -0.030957   0.033503  -0.045588
-   4 H       0.672274   1.482836  -1.985519   -0.001015  -0.019810  -0.001655
-   5 H      -2.235596   1.079530  -0.295540    0.003431  -0.019004  -0.004434
-   6 Cl      0.628809  -3.091234   0.407531   -0.001337   0.011400   0.000547
+   1 C      -0.579689   0.891158  -0.808039   -0.026708  -0.713194   0.606515
+   2 F       1.186080   2.189015   2.558947   -0.044652  -0.023416  -0.095085
+   3 H       0.029512   1.619229   0.325879   -0.244027  -0.274343  -0.352155
+   4 H       0.611960   1.017966  -2.272015   -0.018557  -0.064415   0.072776
+   5 H      -2.171064   1.456924  -0.426514    0.168282  -0.172413   0.040388
+   6 Cl     -0.978150  -1.341967  -0.302546    0.165662   1.247781  -0.272439
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
- neb: finished bead                     4
- neb: final energy  -595.66853452007740     
- neb: running bead                     5
+ string: finished bead   8 energy=       -594.957173
+ string: running bead                     9
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.36357828    1.58254156   -0.34579136     2.000
-     2   -0.02758855    5.27731098    1.15246781     1.720
-     3    0.49071314    2.14786441    1.25011741     1.300
-     4    0.64785700    1.39519786   -2.07321418     1.300
-     5   -2.28375957    0.99411858   -0.37631344     1.300
-     6    0.65861277   -2.92878197    0.49031471     2.050
+     1   -0.58017876    0.89100647   -0.80807150     2.000
+     2    1.67156583    2.53413876    3.41325106     1.720
+     3    0.19338141    1.57059909    0.63358082     1.300
+     4    0.61568821    1.03510711   -2.35052696     1.300
+     5   -2.34210927    1.62776209   -0.75658291     1.300
+     6   -1.18554855   -2.06199461   -0.32316740     2.050
  number of segments per atom =         32
- number of   points per atom =        640
+ number of   points per atom =         32
  atom (   nspa,  nppa )
  ----------------------
-    1 (     22,   178 )     178
-    2 (     26,   424 )     424
-    3 (      8,    78 )      78
-    4 (     12,   152 )     152
-    5 (     14,   141 )     141
-    6 (     28,   481 )     481
- number of -cosmo- surface points =      110
- molecular surface =     90.610 angstrom**2
- molecular volume  =     55.897 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     150.1s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     150.1s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.901D+04 #integrals = 1.760D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6369790404  4.85D-04  1.61D-04    147.3
-                 2     -595.6369789993  9.41D-06  4.85D-06    147.4
-                 3     -595.6369791723  1.05D-06  4.10D-07    147.5
-                 4     -595.6369790532  6.41D-07  3.92D-07    147.5
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6369790532
- (electrostatic) solvation energy =       595.6369790532 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.636979053166
-      One-electron energy =  -1000.602796306374
-      Two-electron energy =    318.286475638020
- Nuclear repulsion energy =     80.211718872691
-             COSMO energy =      6.467622742497
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0023
-    2  -25.9083
-    3  -11.2521
-    4  -10.3915
-    5   -7.8546
-    6   -7.8537
-    7   -7.8537
-    8   -1.3179
-    9   -0.9930
-   10   -0.9334
-   11   -0.6486
-   12   -0.6213
-   13   -0.4256
-   14   -0.4215
-   15   -0.4150
-   16   -0.3847
-   17   -0.3843
-   18   -0.3535
-   19    0.1245
-   20    0.3012
-   21    0.3500
-   22    0.4015
-   23    0.7386
-   24    0.8318
-   25    0.8382
-   26    0.9239
-   27    0.9401
-   28    0.9444
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.317889D+00
-              MO Center= -1.5D-02,  2.8D+00,  6.0D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.814477  2 F  s                 10     -0.251567  2 F  s          
-    11      0.233368  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.930392D-01
-              MO Center=  1.2D-01, -5.5D-01,  7.3D-02, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.430226  6 Cl s                 34      0.400426  6 Cl s          
-     6      0.377059  1 C  s                 26     -0.352404  6 Cl s          
-
- Vector   10  Occ=2.000000D+00  E=-9.333966D-01
-              MO Center=  3.5D-02, -1.4D-01,  5.9D-03, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.474671  1 C  s                 34     -0.391784  6 Cl s          
-    30     -0.358995  6 Cl s                 26      0.305626  6 Cl s          
-     2      0.186980  1 C  s                  1     -0.166263  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.485859D-01
-              MO Center= -1.1D-01,  1.0D+00,  4.5D-03, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.345767  1 C  pz                 9      0.253738  1 C  pz         
-    19      0.252918  3 H  s                  3      0.192202  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.212947D-01
-              MO Center= -2.8D-01,  7.5D-01, -3.8D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.349964  1 C  px                 7      0.257450  1 C  px         
-    21      0.233533  4 H  s                 23     -0.229311  5 H  s          
-     5     -0.209478  1 C  pz                22      0.162923  4 H  s          
-    24     -0.159847  5 H  s                  9     -0.154400  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.256036D-01
-              MO Center=  9.8D-02,  8.5D-01,  3.6D-01, r^2= 4.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.333346  6 Cl py                18      0.313098  2 F  pz         
-    36      0.305624  6 Cl py                14      0.257806  2 F  pz         
-    17      0.228462  2 F  py                 8     -0.218968  1 C  py         
-    13      0.187776  2 F  py                28     -0.158206  6 Cl py         
-    16      0.150034  2 F  px         
-
- Vector   14  Occ=2.000000D+00  E=-4.215047D-01
-              MO Center= -1.7D-02,  2.8D+00,  6.0D-01, r^2= 5.6D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.536372  2 F  px                12      0.439988  2 F  px         
-    18     -0.320440  2 F  pz                14     -0.262773  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.149673D-01
-              MO Center=  1.2D-02,  2.3D+00,  5.4D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.380365  2 F  pz                17     -0.342061  2 F  py         
-    14      0.313095  2 F  pz                13     -0.283864  2 F  py         
-    16      0.281369  2 F  px                12      0.232003  2 F  px         
-    20      0.185646  3 H  s                  6     -0.178386  1 C  s          
-    36     -0.161797  6 Cl py                32     -0.154759  6 Cl py         
-
- Vector   16  Occ=2.000000D+00  E=-3.846692D-01
-              MO Center=  3.4D-01, -1.5D+00,  2.6D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.527363  6 Cl pz                33      0.517496  6 Cl pz         
-    29     -0.245753  6 Cl pz                35      0.208021  6 Cl px         
-    31      0.203574  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.842961D-01
-              MO Center=  3.4D-01, -1.5D+00,  2.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.525578  6 Cl px                31      0.516925  6 Cl px         
-    27     -0.245325  6 Cl px                37     -0.214150  6 Cl pz         
-    33     -0.210734  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.534525D-01
-              MO Center=  1.7D-01,  6.0D-01,  4.3D-01, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36     -0.432870  6 Cl py                17      0.413446  2 F  py         
-    32     -0.389591  6 Cl py                13      0.330675  2 F  py         
-    28      0.186658  6 Cl py                18      0.167516  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.245363D-01
-              MO Center= -1.5D-01,  8.7D-01, -9.9D-02, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.688761  1 C  py                 4      0.430689  1 C  py         
-    36      0.276169  6 Cl py                17      0.226551  2 F  py         
-    32      0.181717  6 Cl py                 7     -0.160749  1 C  px         
-    13      0.153935  2 F  py         
-
- Vector   20  Occ=0.000000D+00  E= 3.011530D-01
-              MO Center= -3.9D-01,  6.3D-01, -5.9D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.143940  1 C  s                 22     -1.329946  4 H  s          
-    24     -1.318673  5 H  s                 20     -0.453104  3 H  s          
-     9     -0.419163  1 C  pz                 8     -0.251800  1 C  py         
-     7     -0.201349  1 C  px                 1     -0.154596  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.499612D-01
-              MO Center= -4.3D-01,  6.3D-01, -6.5D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.547514  4 H  s                 24     -1.550234  5 H  s          
-     7     -1.236004  1 C  px                 9      0.728806  1 C  pz         
-     3     -0.262809  1 C  px                 8     -0.165832  1 C  py         
-     5      0.154720  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 4.015476D-01
-              MO Center=  2.7D-01,  1.1D+00,  6.8D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.403098  3 H  s                  9     -1.321340  1 C  pz         
-     6     -0.937304  1 C  s                  7     -0.723415  1 C  px         
-    24     -0.572518  5 H  s                 22     -0.534249  4 H  s          
-     8     -0.470259  1 C  py                 5     -0.201859  1 C  pz         
-    15     -0.175098  2 F  s          
-
- Vector   23  Occ=0.000000D+00  E= 7.385616D-01
-              MO Center=  4.1D-01, -1.8D+00,  3.1D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.743552  6 Cl s                 34     -1.612222  6 Cl s          
-    26     -0.414187  6 Cl s                 32     -0.322291  6 Cl py         
-    36      0.292580  6 Cl py                 6     -0.257537  1 C  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.318025D-01
-              MO Center=  1.4D-01, -8.9D-01,  8.2D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.946694  6 Cl pz                37     -0.840537  6 Cl pz         
-     9     -0.777693  1 C  pz                31      0.330865  6 Cl px         
-     5      0.326011  1 C  pz                19      0.325895  3 H  s          
-     7     -0.297791  1 C  px                32      0.292883  6 Cl py         
-    35     -0.293556  6 Cl px                29     -0.277156  6 Cl pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.381958D-01
-              MO Center=  2.5D-01, -9.0D-01,  1.8D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.974104  6 Cl px                35     -0.872610  6 Cl px         
-     7     -0.682395  1 C  px                33     -0.393788  6 Cl pz         
-    37      0.353782  6 Cl pz                 3      0.299789  1 C  px         
-    23     -0.295402  5 H  s                 27     -0.284588  6 Cl px         
-    21      0.259270  4 H  s                  9      0.252899  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 9.239400D-01
-              MO Center=  1.9D-01, -1.0D+00,  1.1D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36     -1.158601  6 Cl py                32      1.107867  6 Cl py         
-    34     -0.492835  6 Cl s                 30      0.451702  6 Cl s          
-    28     -0.313889  6 Cl py                 8     -0.302306  1 C  py         
-    21      0.298276  4 H  s                 23      0.286333  5 H  s          
-    35      0.260672  6 Cl px                31     -0.252819  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.400929D-01
-              MO Center=  5.2D-02,  2.7D-01,  7.7D-03, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.249442  1 C  px                35     -0.663267  6 Cl px         
-     3     -0.653059  1 C  px                31      0.611297  6 Cl px         
-    23      0.451846  5 H  s                  9     -0.377343  1 C  pz         
-    21     -0.350555  4 H  s                 37      0.210618  6 Cl pz         
-     5      0.200962  1 C  pz                 8      0.200994  1 C  py         
-
- Vector   28  Occ=0.000000D+00  E= 9.443728D-01
-              MO Center= -1.5D-01,  7.3D-02, -1.3D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.308202  1 C  pz                37     -0.699867  6 Cl pz         
-     5     -0.669710  1 C  pz                33      0.653011  6 Cl pz         
-     7      0.405847  1 C  px                19     -0.406116  3 H  s          
-    21      0.291292  4 H  s                 20     -0.242578  3 H  s          
-     3     -0.229827  1 C  px                35     -0.221261  6 Cl px         
-
-
- center of mass
- --------------
- x =   0.24626068 y =   0.31029549 z =   0.48821772
-
- moments of inertia (a.u.)
- ------------------
-         884.758228962434          82.709876275574          -4.033071778294
-          82.709876275574          43.187561549685         -47.726430850334
-          -4.033071778294         -47.726430850334         878.585379081004
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.36   1.99  0.44  1.43  1.12  1.38
-    2 F    9     9.70   1.98  0.43  2.45  1.57  3.26
-    3 H    1     0.66   0.49  0.17
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.71   0.48  0.23
-    6 Cl  17    17.85   2.00  1.96  5.91  1.06  2.94  0.98  3.01
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.782424      0.000000      7.621461
-     1   0 1 0     -0.325471      0.000000     11.738936
-     1   0 0 1     -1.488119      0.000000     15.433402
-
-     2   2 0 0    -19.764987      0.000000     14.050164
-     2   1 1 0      1.725374      0.000000    -37.866925
-     2   1 0 1     -0.240207      0.000000      6.087659
-     2   0 2 0    -46.325567      0.000000    419.046883
-     2   0 1 1     -3.185538      0.000000     26.460019
-     2   0 0 2    -20.534372      0.000000     22.760636
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.363578   1.582542  -0.345791    0.007578   0.011150   0.016938
-   2 F      -0.027589   5.277311   1.152468    0.010880   0.012698   0.022226
-   3 H       0.490713   2.147864   1.250117   -0.025362   0.001033  -0.044036
-   4 H       0.647857   1.395198  -2.073214   -0.001888  -0.014158   0.004667
-   5 H      -2.283760   0.994119  -0.376313    0.008614  -0.013205  -0.001453
-   6 Cl      0.658613  -2.928782   0.490315    0.000179   0.002482   0.001658
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     5
- neb: final energy  -595.63697905316576     
- neb: running bead                     6
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.36653560    1.35067070   -0.40328766     2.000
-     2    0.12113004    5.37348365    1.43216979     1.720
-     3    0.38515633    2.28527159    1.10828028     1.300
-     4    0.61661779    1.29972168   -2.15438770     1.300
-     5   -2.32232907    0.90389412   -0.46262171     1.300
-     6    0.68821703   -2.74479031    0.57742796     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   177 )     177
-    2 (     26,   444 )     444
-    3 (      7,    47 )      47
-    4 (     13,   155 )     155
-    5 (     14,   148 )     148
-    6 (     28,   475 )     475
- number of -cosmo- surface points =      109
- molecular surface =     90.502 angstrom**2
- molecular volume  =     55.871 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     150.9s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     150.9s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 110 long, buffer is 109
-rtdb_seq_get: "cosmo:qrawe" is 110 long, buffer is 109
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.896D+04 #integrals = 1.776D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6348408397  5.80D-04  2.15D-04    148.2
-                 2     -595.6348414084  3.00D-05  1.85D-05    148.2
-                 3     -595.6348412123  3.69D-06  1.82D-06    148.3
-                 4     -595.6348413657  1.46D-06  6.02D-07    148.4
-                 5     -595.6348412458  6.92D-07  3.24D-07    148.4
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6348412458
- (electrostatic) solvation energy =       595.6348412458 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.634841245760
-      One-electron energy =  -1001.803510952067
-      Two-electron energy =    318.908715977357
- Nuclear repulsion energy =     80.838163806172
-             COSMO energy =      6.421789922778
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0320
-    2  -25.8455
-    3  -11.2408
-    4  -10.4216
-    5   -7.8849
-    6   -7.8832
-    7   -7.8832
-    8   -1.2701
-    9   -1.0206
-   10   -0.9297
-   11   -0.6343
-   12   -0.6184
-   13   -0.4306
-   14   -0.4061
-   15   -0.4048
-   16   -0.3752
-   17   -0.3705
-   18   -0.3412
-   19    0.1201
-   20    0.3031
-   21    0.3495
-   22    0.4428
-   23    0.7344
-   24    0.8168
-   25    0.8243
-   26    0.9064
-   27    0.9427
-   28    0.9525
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.270089D+00
-              MO Center=  6.4D-02,  2.8D+00,  7.5D-01, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.820284  2 F  s                 10     -0.251929  2 F  s          
-    11      0.230168  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.020611D+00
-              MO Center=  1.9D-01, -7.9D-01,  1.4D-01, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.478669  6 Cl s                 34      0.429593  6 Cl s          
-    26     -0.388414  6 Cl s                  6      0.329479  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.297389D-01
-              MO Center= -4.0D-02,  1.1D-01, -7.7D-02, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.535638  1 C  s                 34     -0.344530  6 Cl s          
-    30     -0.307028  6 Cl s                 26      0.260797  6 Cl s          
-     2      0.199299  1 C  s                  1     -0.182107  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.343204D-01
-              MO Center= -1.1D-01,  9.1D-01, -2.3D-02, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.338708  1 C  pz                 9      0.263293  1 C  pz         
-    19      0.250388  3 H  s                  3      0.178273  1 C  px         
-     4      0.152974  1 C  py         
-
- Vector   12  Occ=2.000000D+00  E=-6.184218D-01
-              MO Center= -2.9D-01,  6.3D-01, -4.1D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.349169  1 C  px                 7      0.259375  1 C  px         
-    21      0.231271  4 H  s                 23     -0.229324  5 H  s          
-     5     -0.203752  1 C  pz                22      0.164226  4 H  s          
-    24     -0.160426  5 H  s                  9     -0.151240  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.305978D-01
-              MO Center=  2.3D-01, -6.2D-01,  2.6D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.466364  6 Cl py                36      0.434838  6 Cl py         
-    28     -0.221884  6 Cl py                 8     -0.177389  1 C  py         
-    17      0.160175  2 F  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.061365D-01
-              MO Center=  3.6D-01, -1.4D+00,  3.1D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.498321  6 Cl pz                37      0.487152  6 Cl pz         
-    31      0.257301  6 Cl px                35      0.251624  6 Cl px         
-    29     -0.234638  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.048353D-01
-              MO Center=  3.5D-01, -1.4D+00,  3.0D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.502081  6 Cl px                35      0.490785  6 Cl px         
-    33     -0.270913  6 Cl pz                37     -0.264781  6 Cl pz         
-    27     -0.236213  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.752158D-01
-              MO Center=  6.3D-02,  2.8D+00,  7.5D-01, r^2= 4.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.548890  2 F  px                12      0.439868  2 F  px         
-    18     -0.318324  2 F  pz                14     -0.255098  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.705316D-01
-              MO Center=  7.0D-02,  2.7D+00,  7.4D-01, r^2= 8.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.496937  2 F  pz                14      0.396714  2 F  pz         
-    16      0.316508  2 F  px                12      0.254138  2 F  px         
-    20      0.233186  3 H  s                 17     -0.196090  2 F  py         
-     6     -0.178898  1 C  s                 13     -0.166597  2 F  py         
-
- Vector   18  Occ=2.000000D+00  E=-3.412317D-01
-              MO Center=  1.0D-01,  2.1D+00,  6.5D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.534684  2 F  py                13      0.429730  2 F  py         
-    36     -0.250866  6 Cl py                 6      0.219381  1 C  s          
-    32     -0.214843  6 Cl py                18      0.198424  2 F  pz         
-     9      0.157066  1 C  pz                14      0.156541  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.200518D-01
-              MO Center= -9.8D-02,  4.2D-01, -1.1D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.743414  1 C  py                36      0.415889  6 Cl py         
-     4      0.406029  1 C  py                32      0.236125  6 Cl py         
-     6     -0.190169  1 C  s                  7     -0.180970  1 C  px         
-    34      0.167809  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.030760D-01
-              MO Center= -4.1D-01,  5.8D-01, -6.8D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.099488  1 C  s                 22     -1.383352  4 H  s          
-    24     -1.328558  5 H  s                  9     -0.546869  1 C  pz         
-    20     -0.313757  3 H  s                  7     -0.268164  1 C  px         
-     1     -0.150902  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.495176D-01
-              MO Center= -4.8D-01,  5.8D-01, -6.7D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.578513  5 H  s                 22      1.533784  4 H  s          
-     7     -1.261634  1 C  px                 9      0.724572  1 C  pz         
-     3     -0.256822  1 C  px                 8     -0.168326  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.428167D-01
-              MO Center=  2.4D-01,  1.2D+00,  6.4D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.458206  3 H  s                  9     -1.246726  1 C  pz         
-     6     -1.086208  1 C  s                  8     -0.680127  1 C  py         
-     7     -0.644104  1 C  px                24     -0.472325  5 H  s          
-    22     -0.442268  4 H  s                 15     -0.304104  2 F  s          
-    17      0.270509  2 F  py                 5     -0.193021  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.344108D-01
-              MO Center=  4.5D-01, -1.7D+00,  3.8D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.724462  6 Cl s                 34     -1.626174  6 Cl s          
-    26     -0.402862  6 Cl s                 32     -0.392738  6 Cl py         
-    36      0.324391  6 Cl py                 6     -0.219102  1 C  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.167541D-01
-              MO Center=  2.2D-01, -9.4D-01,  1.7D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.932543  6 Cl pz                37     -0.821378  6 Cl pz         
-     9     -0.577872  1 C  pz                32      0.384409  6 Cl py         
-    31      0.380469  6 Cl px                36     -0.361191  6 Cl py         
-    35     -0.331817  6 Cl px                19      0.309944  3 H  s          
-     5      0.279736  1 C  pz                 8     -0.274075  1 C  py         
-
- Vector   25  Occ=0.000000D+00  E= 8.242710D-01
-              MO Center=  2.7D-01, -9.7D-01,  2.2D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.980063  6 Cl px                35     -0.877555  6 Cl px         
-     7     -0.544914  1 C  px                33     -0.464857  6 Cl pz         
-    37      0.418609  6 Cl pz                27     -0.285578  6 Cl px         
-     3      0.260262  1 C  px                23     -0.258776  5 H  s          
-     9      0.254837  1 C  pz                21      0.246526  4 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 9.064340D-01
-              MO Center=  1.4D-01, -7.2D-01,  6.9D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.215926  6 Cl py                32     -1.000874  6 Cl py         
-    34      0.806824  6 Cl s                 30     -0.645418  6 Cl s          
-     8      0.635292  1 C  py                35     -0.346695  6 Cl px         
-     9     -0.295355  1 C  pz                31      0.295057  6 Cl px         
-    21     -0.290283  4 H  s                 37     -0.291508  6 Cl pz         
-
- Vector   27  Occ=0.000000D+00  E= 9.426803D-01
-              MO Center=  1.2D-02,  2.9D-01,  2.4D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.247796  1 C  px                 3     -0.634950  1 C  px         
-    35     -0.614752  6 Cl px                 9     -0.591424  1 C  pz         
-    31      0.515372  6 Cl px                23      0.450354  5 H  s          
-    21     -0.405071  4 H  s                 37      0.306129  6 Cl pz         
-     5      0.301869  1 C  pz                33     -0.258425  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.525302D-01
-              MO Center= -1.3D-01,  6.8D-02, -1.9D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.273882  1 C  pz                 5     -0.661470  1 C  pz         
-    37     -0.664539  6 Cl pz                 7      0.565738  1 C  px         
-    33      0.562301  6 Cl pz                 8      0.433358  1 C  py         
-    19     -0.431013  3 H  s                  3     -0.315052  1 C  px         
-    35     -0.306407  6 Cl px                20     -0.261668  3 H  s          
-
-
- center of mass
- --------------
- x =   0.29914339 y =   0.38900146 z =   0.59487619
-
- moments of inertia (a.u.)
- ------------------
-         865.554009698623          68.080556599494          -6.863136811659
-          68.080556599494          52.543973479839         -67.591582356307
-          -6.863136811659         -67.591582356307         849.506095565107
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.44   1.99  0.43  1.45  1.17  1.41
-    2 F    9     9.80   1.98  0.42  2.47  1.58  3.35
-    3 H    1     0.65   0.46  0.19
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.71   0.48  0.23
-    6 Cl  17    17.68   2.00  1.96  5.91  1.07  2.94  0.95  2.85
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.840589      0.000000      9.270091
-     1   0 1 0     -1.649459      0.000000     14.292829
-     1   0 0 1     -1.867770      0.000000     18.777348
-
-     2   2 0 0    -19.592450      0.000000     14.911843
-     2   1 1 0      0.680990      0.000000    -29.643116
-     2   1 0 1     -0.437756      0.000000      9.376740
-     2   0 2 0    -47.955645      0.000000    406.619429
-     2   0 1 1     -5.398233      0.000000     38.364254
-     2   0 0 2    -21.241511      0.000000     31.187721
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.366536   1.350671  -0.403288   -0.008465   0.055063  -0.013285
-   2 F       0.121130   5.373484   1.432170    0.001539   0.003136   0.004407
-   3 H       0.385156   2.285272   1.108280   -0.014754  -0.025403  -0.032661
-   4 H       0.616618   1.299722  -2.154388   -0.001012  -0.007647   0.006156
-   5 H      -2.322329   0.903894  -0.462622    0.020466  -0.014041   0.032652
-   6 Cl      0.688217  -2.744790   0.577428    0.002226  -0.011109   0.002730
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     6
- neb: final energy  -595.63484124576030     
- neb: running bead                     7
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.38329359    1.18238864   -0.46736977     2.000
-     2    0.28885181    5.45537246    1.74263551     1.720
-     3    0.27145293    2.38652525    0.94390964     1.300
-     4    0.57617424    1.18730924   -2.24216525     1.300
-     5   -2.36095902    0.80049500   -0.56912765     1.300
-     6    0.73003015   -2.54383916    0.68969849     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   177 )     177
-    2 (     28,   464 )     464
-    3 (      5,    25 )      25
-    4 (     14,   158 )     158
-    5 (     14,   152 )     152
-    6 (     27,   461 )     461
- number of -cosmo- surface points =      110
- molecular surface =     90.011 angstrom**2
- molecular volume  =     55.532 angstrom**3
- G(cav/disp)       =      1.310 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     151.9s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     151.9s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.881D+04 #integrals = 1.769D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6424879089  6.16D-04  2.42D-04    149.1
-                 2     -595.6424880318  1.32D-05  9.80D-06    149.2
-                 3     -595.6424880461  2.29D-06  1.70D-06    149.2
-                 4     -595.6424879058  6.63D-07  3.77D-07    149.3
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6424879058
- (electrostatic) solvation energy =       595.6424879058 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.642487905844
-      One-electron energy =  -1003.195701817328
-      Two-electron energy =    319.547816136364
- Nuclear repulsion energy =     81.595822756510
-             COSMO energy =      6.409575018610
-
-        Time for solution =      0.3s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0549
-    2  -25.8213
-    3  -11.2269
-    4  -10.4454
-    5   -7.9089
-    6   -7.9065
-    7   -7.9065
-    8   -1.2489
-    9   -1.0469
-   10   -0.9216
-   11   -0.6178
-   12   -0.6089
-   13   -0.4505
-   14   -0.4217
-   15   -0.4199
-   16   -0.3562
-   17   -0.3543
-   18   -0.3329
-   19    0.1331
-   20    0.3055
-   21    0.3480
-   22    0.4807
-   23    0.7315
-   24    0.8105
-   25    0.8168
-   26    0.8845
-   27    0.9467
-   28    0.9596
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.248949D+00
-              MO Center=  1.5D-01,  2.9D+00,  9.2D-01, r^2= 3.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.822434  2 F  s                 10     -0.252342  2 F  s          
-    11      0.229652  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.046883D+00
-              MO Center=  2.2D-01, -8.2D-01,  1.9D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.498871  6 Cl s                 34      0.430550  6 Cl s          
-    26     -0.401436  6 Cl s                  6      0.313917  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.216129D-01
-              MO Center= -8.0D-02,  1.7D-01, -1.3D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.570208  1 C  s                 34     -0.328077  6 Cl s          
-    30     -0.287417  6 Cl s                 26      0.241993  6 Cl s          
-     2      0.194922  1 C  s                  1     -0.186642  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.177969D-01
-              MO Center= -1.4D-01,  8.2D-01, -4.4D-02, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.309161  1 C  pz                 9      0.256568  1 C  pz         
-    19      0.244568  3 H  s                  4      0.187351  1 C  py         
-     3      0.181121  1 C  px                 8      0.150831  1 C  py         
-
- Vector   12  Occ=2.000000D+00  E=-6.088549D-01
-              MO Center= -2.8D-01,  5.3D-01, -4.5D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.331430  1 C  px                 7      0.253282  1 C  px         
-    21      0.233309  4 H  s                 23     -0.217248  5 H  s          
-     5     -0.215447  1 C  pz                22      0.170817  4 H  s          
-     9     -0.166585  1 C  pz                24     -0.160434  5 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.504602D-01
-              MO Center=  2.5D-01, -7.9D-01,  2.5D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.473836  6 Cl py                36      0.418247  6 Cl py         
-    28     -0.224758  6 Cl py                 8     -0.184291  1 C  py         
-     4     -0.155965  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.216764D-01
-              MO Center=  3.7D-01, -1.2D+00,  3.7D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.487536  6 Cl pz                37      0.460807  6 Cl pz         
-    31      0.267979  6 Cl px                35      0.253479  6 Cl px         
-    29     -0.227881  6 Cl pz                32      0.156656  6 Cl py         
-
- Vector   15  Occ=2.000000D+00  E=-4.198621D-01
-              MO Center=  3.6D-01, -1.3D+00,  3.4D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.499235  6 Cl px                35      0.472313  6 Cl px         
-    33     -0.292371  6 Cl pz                37     -0.276417  6 Cl pz         
-    27     -0.233117  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.561725D-01
-              MO Center=  1.5D-01,  2.9D+00,  9.2D-01, r^2= 4.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.563899  2 F  px                12      0.448436  2 F  px         
-    18     -0.300687  2 F  pz                14     -0.239294  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.543372D-01
-              MO Center=  1.5D-01,  2.8D+00,  9.2D-01, r^2= 5.7D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.530103  2 F  pz                14      0.419057  2 F  pz         
-    16      0.305842  2 F  px                12      0.242782  2 F  px         
-    17     -0.180315  2 F  py                13     -0.150860  2 F  py         
-
- Vector   18  Occ=2.000000D+00  E=-3.328799D-01
-              MO Center=  1.5D-01,  2.5D+00,  8.2D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.552845  2 F  py                13      0.449866  2 F  py         
-     6      0.296056  1 C  s                 20     -0.264378  3 H  s          
-     9      0.194486  1 C  pz                18      0.189043  2 F  pz         
-    14      0.152873  2 F  pz                36     -0.150221  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 1.331174D-01
-              MO Center= -5.0D-02,  1.3D-01, -8.5D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.780309  1 C  py                36      0.536587  6 Cl py         
-     6     -0.403099  1 C  s                  4      0.364734  1 C  py         
-    34      0.275886  6 Cl s                 32      0.265493  6 Cl py         
-     7     -0.215497  1 C  px                 9     -0.202343  1 C  pz         
-    37     -0.162597  6 Cl pz                35     -0.156999  6 Cl px         
-
- Vector   20  Occ=0.000000D+00  E= 3.054663D-01
-              MO Center= -4.8D-01,  5.2D-01, -7.2D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.043901  1 C  s                 24     -1.384515  5 H  s          
-    22     -1.357344  4 H  s                  9     -0.619747  1 C  pz         
-     7     -0.357704  1 C  px                20     -0.219115  3 H  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.479588D-01
-              MO Center= -4.5D-01,  5.2D-01, -7.4D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.551370  4 H  s                 24     -1.525194  5 H  s          
-     7     -1.255765  1 C  px                 9      0.728782  1 C  pz         
-     3     -0.251309  1 C  px                 8     -0.162836  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.806769D-01
-              MO Center=  1.7D-01,  1.2D+00,  5.4D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.419870  3 H  s                  6     -1.139747  1 C  s          
-     9     -1.139744  1 C  pz                 8     -0.846252  1 C  py         
-     7     -0.550549  1 C  px                24     -0.385088  5 H  s          
-    22     -0.364256  4 H  s                 15     -0.348258  2 F  s          
-    17      0.327046  2 F  py                 5     -0.187451  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.315432D-01
-              MO Center=  4.9D-01, -1.7D+00,  4.7D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.705619  6 Cl s                 34     -1.647842  6 Cl s          
-    32     -0.434879  6 Cl py                26     -0.391664  6 Cl s          
-    36      0.325645  6 Cl py                 6     -0.198775  1 C  s          
-     8     -0.158698  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.104597D-01
-              MO Center=  2.8D-01, -9.7D-01,  2.7D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.919047  6 Cl pz                37     -0.811199  6 Cl pz         
-    32      0.490771  6 Cl py                36     -0.480959  6 Cl py         
-    31      0.400398  6 Cl px                 9     -0.395270  1 C  pz         
-    35     -0.346956  6 Cl px                 8     -0.286673  1 C  py         
-    19      0.284164  3 H  s                 29     -0.267489  6 Cl pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.168278D-01
-              MO Center=  3.1D-01, -1.0D+00,  2.8D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.997334  6 Cl px                35     -0.902375  6 Cl px         
-    33     -0.512893  6 Cl pz                37      0.466609  6 Cl pz         
-     7     -0.405792  1 C  px                27     -0.289321  6 Cl px         
-    23     -0.228782  5 H  s                 21      0.223244  4 H  s          
-     3      0.216362  1 C  px                 9      0.209591  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.845326D-01
-              MO Center=  1.4D-01, -6.3D-01,  9.1D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.240369  6 Cl py                34      1.051977  6 Cl s          
-    32     -0.896770  6 Cl py                 8      0.846781  1 C  py         
-    30     -0.761135  6 Cl s                 37     -0.486048  6 Cl pz         
-    35     -0.440443  6 Cl px                33      0.378989  6 Cl pz         
-     4     -0.338092  1 C  py                31      0.336975  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.467303D-01
-              MO Center= -2.9D-02,  3.3D-01, -5.7D-03, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.249662  1 C  px                 9     -0.673191  1 C  pz         
-     3     -0.639555  1 C  px                35     -0.582329  6 Cl px         
-    23      0.458149  5 H  s                 21     -0.441913  4 H  s          
-    31      0.437513  6 Cl px                 5      0.346248  1 C  pz         
-    37      0.321985  6 Cl pz                33     -0.244387  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.595579D-01
-              MO Center= -1.5D-01,  1.3D-01, -2.5D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.268584  1 C  pz                 5     -0.667107  1 C  pz         
-     7      0.626761  1 C  px                37     -0.586273  6 Cl pz         
-     8      0.545716  1 C  py                33      0.441112  6 Cl pz         
-    19     -0.431191  3 H  s                  3     -0.342795  1 C  px         
-    35     -0.281879  6 Cl px                21      0.275711  4 H  s          
-
-
- center of mass
- --------------
- x =   0.36079256 y =   0.48246254 z =   0.72089135
-
- moments of inertia (a.u.)
- ------------------
-         847.611651128954          53.012297341370         -11.686112620684
-          53.012297341370          66.417410637656         -87.761989826146
-         -11.686112620684         -87.761989826146         819.255276860156
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.56   1.99  0.40  1.48  1.21  1.48
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.37
-    3 H    1     0.65   0.45  0.20
-    4 H    1     0.72   0.48  0.25
-    5 H    1     0.72   0.48  0.25
-    6 Cl  17    17.52   2.00  1.96  5.91  1.09  2.95  0.93  2.69
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.891127      0.000000     11.197085
-     1   0 1 0     -2.573098      0.000000     17.321748
-     1   0 0 1     -2.169361      0.000000     22.736992
-
-     2   2 0 0    -19.615051      0.000000     16.672241
-     2   1 1 0     -0.402450      0.000000    -20.665421
-     2   1 0 1     -0.750059      0.000000     14.472658
-     2   0 2 0    -48.193216      0.000000    393.993055
-     2   0 1 1     -7.353359      0.000000     51.553598
-     2   0 0 2    -22.185364      0.000000     42.970418
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.383294   1.182389  -0.467370    0.001654   0.050098   0.014035
-   2 F       0.288852   5.455372   1.742636   -0.001330   0.004610  -0.000581
-   3 H       0.271453   2.386525   0.943910   -0.008066  -0.031732  -0.023169
-   4 H       0.576174   1.187309  -2.242165    0.000142  -0.003872   0.004218
-   5 H      -2.360959   0.800495  -0.569128    0.004528  -0.004288   0.002292
-   6 Cl      0.730030  -2.543839   0.689698    0.003072  -0.014816   0.003205
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.39   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     7
- neb: final energy  -595.64248790584418     
- neb: running bead                     8
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.41606901    1.07663562   -0.55207054     2.000
-     2    0.45734420    5.53445885    2.05629180     1.720
-     3    0.16025971    2.45244273    0.77785085     1.300
-     4    0.53423868    1.07203081   -2.33362574     1.300
-     5   -2.39338335    0.68520417   -0.67207029     1.300
-     6    0.77986629   -2.35252074    0.82120488     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   183 )     183
-    2 (     28,   481 )     481
-    3 (      3,     5 )       5
-    4 (     14,   161 )     161
-    5 (     14,   153 )     153
-    6 (     25,   451 )     451
- number of -cosmo- surface points =      106
- molecular surface =     90.113 angstrom**2
- molecular volume  =     55.618 angstrom**3
- G(cav/disp)       =      1.311 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     152.7s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     152.7s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 110 long, buffer is 106
-rtdb_seq_get: "cosmo:qrawe" is 110 long, buffer is 106
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.846D+04 #integrals = 1.755D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6491918740  4.37D-04  1.79D-04    149.9
-                 2     -595.6491924324  7.99D-06  5.18D-06    150.0
-                 3     -595.6491922744  2.10D-06  1.31D-06    150.1
-                 4     -595.6491921761  6.19D-07  3.77D-07    150.1
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6491921761
- (electrostatic) solvation energy =       595.6491921761 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.649192176119
-      One-electron energy =  -1003.796351759155
-      Two-electron energy =    319.777194653176
- Nuclear repulsion energy =     81.936107133301
-             COSMO energy =      6.433857796559
-
-        Time for solution =      0.3s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0671
-    2  -25.8148
-    3  -11.2223
-    4  -10.4585
-    5   -7.9221
-    6   -7.9193
-    7   -7.9193
-    8   -1.2413
-    9   -1.0658
-   10   -0.9174
-   11   -0.6108
-   12   -0.6064
-   13   -0.4668
-   14   -0.4294
-   15   -0.4275
-   16   -0.3505
-   17   -0.3500
-   18   -0.3316
-   19    0.1463
-   20    0.3074
-   21    0.3467
-   22    0.4819
-   23    0.7304
-   24    0.8091
-   25    0.8133
-   26    0.8725
-   27    0.9469
-   28    0.9622
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.241253D+00
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 3.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.824773  2 F  s                 10     -0.252799  2 F  s          
-    11      0.229839  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.065833D+00
-              MO Center=  2.4D-01, -7.6D-01,  2.3D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.502656  6 Cl s                 34      0.419856  6 Cl s          
-    26     -0.402206  6 Cl s                  6      0.317802  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.174434D-01
-              MO Center= -9.3D-02,  1.6D-01, -1.5D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.580506  1 C  s                 34     -0.331460  6 Cl s          
-    30     -0.289124  6 Cl s                 26      0.241278  6 Cl s          
-     2      0.188869  1 C  s                  1     -0.186101  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.108154D-01
-              MO Center= -1.5D-01,  7.4D-01, -9.0D-02, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.293518  1 C  pz                 9      0.250098  1 C  pz         
-    19      0.241671  3 H  s                  4      0.211331  1 C  py         
-     8      0.179953  1 C  py                 3      0.165473  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.064272D-01
-              MO Center= -2.8D-01,  4.5D-01, -4.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.328024  1 C  px                 7      0.257534  1 C  px         
-    21      0.228440  4 H  s                 23     -0.213516  5 H  s          
-     5     -0.209496  1 C  pz                 9     -0.166322  1 C  pz         
-    22      0.167109  4 H  s                 24     -0.157893  5 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.667928D-01
-              MO Center=  2.5D-01, -7.5D-01,  2.6D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.455171  6 Cl py                36      0.379036  6 Cl py         
-    28     -0.215225  6 Cl py                 8     -0.193445  1 C  py         
-     4     -0.174390  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.293728D-01
-              MO Center=  3.9D-01, -1.1D+00,  4.3D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.472002  6 Cl pz                37      0.437994  6 Cl pz         
-    31      0.252186  6 Cl px                35      0.234294  6 Cl px         
-    32      0.225315  6 Cl py                29     -0.219617  6 Cl pz         
-    36      0.209469  6 Cl py         
-
- Vector   15  Occ=2.000000D+00  E=-4.275122D-01
-              MO Center=  3.8D-01, -1.2D+00,  3.9D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.501139  6 Cl px                35      0.466081  6 Cl px         
-    33     -0.293975  6 Cl pz                37     -0.273046  6 Cl pz         
-    27     -0.232994  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.505383D-01
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.636195  2 F  px                12      0.504927  2 F  px         
-
- Vector   17  Occ=2.000000D+00  E=-3.499609D-01
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.6D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.586493  2 F  pz                14      0.464471  2 F  pz         
-    17     -0.251129  2 F  py                13     -0.202306  2 F  py         
-
- Vector   18  Occ=2.000000D+00  E=-3.315845D-01
-              MO Center=  2.2D-01,  2.6D+00,  9.8D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.537903  2 F  py                13      0.439353  2 F  py         
-    20     -0.317991  3 H  s                  6      0.312895  1 C  s          
-    18      0.228871  2 F  pz                 9      0.187687  1 C  pz         
-    14      0.187418  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.463000D-01
-              MO Center= -2.1D-02, -4.1D-03, -6.5D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.782461  1 C  py                36      0.605136  6 Cl py         
-     6     -0.571327  1 C  s                 34      0.365741  6 Cl s          
-     4      0.329784  1 C  py                 9     -0.279571  1 C  pz         
-    32      0.270676  6 Cl py                 7     -0.259989  1 C  px         
-    37     -0.238146  6 Cl pz                35     -0.207301  6 Cl px         
-
- Vector   20  Occ=0.000000D+00  E= 3.074191D-01
-              MO Center= -5.0D-01,  4.5D-01, -7.7D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.020227  1 C  s                 24     -1.396299  5 H  s          
-    22     -1.354059  4 H  s                  9     -0.653647  1 C  pz         
-     7     -0.385153  1 C  px                20     -0.191357  3 H  s          
-    30      0.164230  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.467128D-01
-              MO Center= -4.6D-01,  4.6D-01, -7.9D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.553206  4 H  s                 24     -1.512480  5 H  s          
-     7     -1.257751  1 C  px                 9      0.730229  1 C  pz         
-     3     -0.247402  1 C  px                 8     -0.165597  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.819441D-01
-              MO Center=  9.6D-02,  1.2D+00,  4.2D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.279518  3 H  s                  6     -1.064703  1 C  s          
-     9     -1.033392  1 C  pz                 8     -0.905371  1 C  py         
-     7     -0.471421  1 C  px                24     -0.351219  5 H  s          
-    22     -0.342589  4 H  s                 15     -0.308073  2 F  s          
-    17      0.304486  2 F  py                 5     -0.183594  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.303682D-01
-              MO Center=  5.2D-01, -1.5D+00,  5.6D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.694912  6 Cl s                 34     -1.670058  6 Cl s          
-    32     -0.443711  6 Cl py                26     -0.384593  6 Cl s          
-    36      0.307330  6 Cl py                 8     -0.196079  1 C  py         
-    33      0.184911  6 Cl pz                 6     -0.179575  1 C  s          
-    31      0.160245  6 Cl px         
-
- Vector   24  Occ=0.000000D+00  E= 8.090715D-01
-              MO Center=  3.3D-01, -9.6D-01,  3.5D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.902789  6 Cl pz                37     -0.801873  6 Cl pz         
-    32      0.584256  6 Cl py                36     -0.574672  6 Cl py         
-    31      0.383177  6 Cl px                35     -0.332810  6 Cl px         
-     9     -0.291285  1 C  pz                 8     -0.273426  1 C  py         
-    19      0.261518  3 H  s                 29     -0.261754  6 Cl pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.132739D-01
-              MO Center=  3.4D-01, -9.9D-01,  3.5D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.010737  6 Cl px                35     -0.922254  6 Cl px         
-    33     -0.526134  6 Cl pz                37      0.483120  6 Cl pz         
-     7     -0.331874  1 C  px                27     -0.292294  6 Cl px         
-    23     -0.212110  5 H  s                 21      0.208649  4 H  s          
-     3      0.191180  1 C  px                 9      0.177686  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.725230D-01
-              MO Center=  1.7D-01, -6.3D-01,  1.5D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.242180  6 Cl py                34      1.200365  6 Cl s          
-     8      0.916678  1 C  py                32     -0.837292  6 Cl py         
-    30     -0.819744  6 Cl s                 37     -0.624329  6 Cl pz         
-    35     -0.518337  6 Cl px                33      0.453773  6 Cl pz         
-    31      0.371291  6 Cl px                 4     -0.340292  1 C  py         
-
- Vector   27  Occ=0.000000D+00  E= 9.469434D-01
-              MO Center= -5.4D-02,  3.5D-01, -5.1D-02, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.272648  1 C  px                 9     -0.677403  1 C  pz         
-     3     -0.654784  1 C  px                35     -0.572756  6 Cl px         
-    23      0.470296  5 H  s                 21     -0.450463  4 H  s          
-    31      0.396003  6 Cl px                 5      0.345700  1 C  pz         
-    37      0.313169  6 Cl pz                33     -0.218806  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.622161D-01
-              MO Center= -1.8D-01,  1.5D-01, -2.9D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.269057  1 C  pz                 5     -0.666208  1 C  pz         
-     8      0.657100  1 C  py                 7      0.594241  1 C  px         
-    37     -0.532949  6 Cl pz                19     -0.444147  3 H  s          
-    33      0.363524  6 Cl pz                36     -0.339014  6 Cl py         
-     3     -0.322894  1 C  px                21      0.293812  4 H  s          
-
-
- center of mass
- --------------
- x =   0.42404002 y =   0.58041373 z =   0.85392232
-
- moments of inertia (a.u.)
- ------------------
-         837.634270298374          39.102650593765         -18.527141357672
-          39.102650593765          84.818050050781        -106.265062665152
-         -18.527141357672        -106.265062665152         794.816839790376
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.64   1.99  0.38  1.50  1.23  1.54
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.38
-    3 H    1     0.67   0.44  0.23
-    4 H    1     0.72   0.48  0.25
-    5 H    1     0.72   0.48  0.25
-    6 Cl  17    17.41   2.00  1.96  5.91  1.10  2.96  0.91  2.58
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.002334      0.000000     13.178526
-     1   0 1 0     -3.152912      0.000000     20.486768
-     1   0 0 1     -2.495768      0.000000     26.926841
-
-     2   2 0 0    -19.686767      0.000000     19.299786
-     2   1 1 0     -1.392941      0.000000    -11.770640
-     2   1 0 1     -1.155813      0.000000     21.215872
-     2   0 2 0    -48.502397      0.000000    384.344224
-     2   0 1 1     -9.154092      0.000000     64.960973
-     2   0 0 2    -23.259027      0.000000     57.850671
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.416069   1.076636  -0.552071   -0.001146   0.035471   0.004027
-   2 F       0.457344   5.534459   2.056292   -0.000574   0.008683   0.000890
-   3 H       0.160260   2.452443   0.777851   -0.003639  -0.025855  -0.013661
-   4 H       0.534239   1.072031  -2.333626   -0.000102  -0.002756   0.004012
-   5 H      -2.393383   0.685204  -0.672070    0.003990  -0.003382   0.001988
-   6 Cl      0.779866  -2.352521   0.821205    0.001472  -0.012161   0.002745
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     8
- neb: final energy  -595.64919217611862     
- neb: running bead                     9
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.45162983    0.98008847   -0.63105739     2.000
-     2    0.62103455    5.62000430    2.36259645     1.720
-     3    0.05896416    2.49764668    0.61532756     1.300
-     4    0.49064598    0.95852977   -2.42692828     1.300
-     5   -2.43423968    0.57804503   -0.77285946     1.300
-     6    0.83748133   -2.16606281    0.95050208     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     23,   194 )     194
-    2 (     29,   500 )     500
-    3 (      0,     0 )       0
-    4 (     14,   164 )     164
-    5 (     14,   156 )     156
-    6 (     26,   445 )     445
- number of -cosmo- surface points =      106
- molecular surface =     91.619 angstrom**2
- molecular volume  =     56.503 angstrom**3
- G(cav/disp)       =      1.318 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     153.6s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     153.6s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.806D+04 #integrals = 1.727D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6507328677  1.90D-04  7.04D-05    150.8
-                 2     -595.6507329275  3.48D-06  1.89D-06    150.9
-                 3     -595.6507325069  2.46D-06  1.34D-06    151.0
-                 4     -595.6507324363  8.39D-07  5.53D-07    151.0
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6507324363
- (electrostatic) solvation energy =       595.6507324363 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.650732436339
-      One-electron energy =  -1003.854020494050
-      Two-electron energy =    319.766966267162
- Nuclear repulsion energy =     82.021871504049
-             COSMO energy =      6.414450286501
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0752
-    2  -25.8068
-    3  -11.2225
-    4  -10.4677
-    5   -7.9314
-    6   -7.9282
-    7   -7.9281
-    8   -1.2324
-    9   -1.0816
-   10   -0.9139
-   11   -0.6061
-   12   -0.6048
-   13   -0.4820
-   14   -0.4336
-   15   -0.4324
-   16   -0.3432
-   17   -0.3430
-   18   -0.3272
-   19    0.1595
-   20    0.3077
-   21    0.3435
-   22    0.4575
-   23    0.7297
-   24    0.8088
-   25    0.8102
-   26    0.8653
-   27    0.9497
-   28    0.9656
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.232390D+00
-              MO Center=  3.3D-01,  3.0D+00,  1.2D+00, r^2= 3.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.828528  2 F  s                 10     -0.253288  2 F  s          
-    11      0.229666  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.081604D+00
-              MO Center=  2.5D-01, -6.9D-01,  2.6D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.504488  6 Cl s                 34      0.408555  6 Cl s          
-    26     -0.401730  6 Cl s                  6      0.321206  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.139284D-01
-              MO Center= -1.0D-01,  1.4D-01, -1.7D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.584969  1 C  s                 34     -0.337016  6 Cl s          
-    30     -0.291870  6 Cl s                 26      0.242018  6 Cl s          
-     1     -0.184908  1 C  s                  2      0.184149  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.061005D-01
-              MO Center= -2.2D-01,  6.4D-01, -1.2D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.250012  1 C  pz                19      0.234190  3 H  s          
-     4      0.230162  1 C  py                 9      0.218448  1 C  pz         
-     8      0.202156  1 C  py                 3      0.194425  1 C  px         
-     7      0.163676  1 C  px                23     -0.158794  5 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.048207D-01
-              MO Center= -2.4D-01,  3.9D-01, -5.1D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.301841  1 C  px                 7      0.242623  1 C  px         
-     5     -0.239265  1 C  pz                21      0.235358  4 H  s          
-     9     -0.196889  1 C  pz                23     -0.190180  5 H  s          
-    22      0.171224  4 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.820406D-01
-              MO Center=  2.5D-01, -6.7D-01,  2.7D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.423574  6 Cl py                36      0.331836  6 Cl py         
-     8     -0.200948  1 C  py                28     -0.199694  6 Cl py         
-    33     -0.192527  6 Cl pz                 4     -0.187515  1 C  py         
-    31     -0.160945  6 Cl px         
-
- Vector   14  Occ=2.000000D+00  E=-4.336271D-01
-              MO Center=  4.0D-01, -9.8D-01,  4.8D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.425121  6 Cl pz                37      0.390130  6 Cl pz         
-    32      0.296548  6 Cl py                36      0.271837  6 Cl py         
-    31      0.263698  6 Cl px                35      0.242509  6 Cl px         
-    29     -0.197097  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.324100D-01
-              MO Center=  3.9D-01, -1.0D+00,  4.3D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.483326  6 Cl px                35      0.444420  6 Cl px         
-    33     -0.324976  6 Cl pz                37     -0.298406  6 Cl pz         
-    27     -0.223993  6 Cl px                29      0.150588  6 Cl pz         
-
- Vector   16  Occ=2.000000D+00  E=-3.432203D-01
-              MO Center=  3.3D-01,  3.0D+00,  1.2D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.634358  2 F  px                12      0.502947  2 F  px         
-
- Vector   17  Occ=2.000000D+00  E=-3.430243D-01
-              MO Center=  3.3D-01,  3.0D+00,  1.2D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.555470  2 F  pz                14      0.440161  2 F  pz         
-    17     -0.320289  2 F  py                13     -0.254703  2 F  py         
-
- Vector   18  Occ=2.000000D+00  E=-3.271938D-01
-              MO Center=  3.0D-01,  2.8D+00,  1.1D+00, r^2= 1.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.514748  2 F  py                13      0.417549  2 F  py         
-    20     -0.332642  3 H  s                  6      0.300423  1 C  s          
-    18      0.287604  2 F  pz                14      0.233747  2 F  pz         
-     8      0.168877  1 C  py                 9      0.163462  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.594578D-01
-              MO Center=  5.1D-03, -8.7D-02, -3.7D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8     -0.767896  1 C  py                 6      0.738326  1 C  s          
-    36     -0.644396  6 Cl py                34     -0.448000  6 Cl s          
-     9      0.350392  1 C  pz                37      0.321679  6 Cl pz         
-     4     -0.300375  1 C  py                 7      0.296545  1 C  px         
-    32     -0.264049  6 Cl py                35      0.262123  6 Cl px         
-
- Vector   20  Occ=0.000000D+00  E= 3.076825D-01
-              MO Center= -5.2D-01,  4.0D-01, -8.1D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.988172  1 C  s                 24     -1.385611  5 H  s          
-    22     -1.347578  4 H  s                  9     -0.677851  1 C  pz         
-     7     -0.397873  1 C  px                20     -0.200896  3 H  s          
-    30      0.174708  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.435002D-01
-              MO Center= -4.8D-01,  4.0D-01, -8.3D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.534354  4 H  s                 24     -1.499034  5 H  s          
-     7     -1.253218  1 C  px                 9      0.722168  1 C  pz         
-     3     -0.246653  1 C  px                 8     -0.162291  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.575180D-01
-              MO Center=  3.2D-02,  1.3D+00,  3.2D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.118506  3 H  s                  6     -0.956612  1 C  s          
-     8     -0.928226  1 C  py                 9     -0.932723  1 C  pz         
-     7     -0.410764  1 C  px                24     -0.346213  5 H  s          
-    22     -0.340033  4 H  s                 17      0.247498  2 F  py         
-    15     -0.234865  2 F  s                  4     -0.179445  1 C  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.296645D-01
-              MO Center=  5.7D-01, -1.4D+00,  6.5D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.692863  6 Cl s                 34     -1.700777  6 Cl s          
-    32     -0.434608  6 Cl py                26     -0.380099  6 Cl s          
-    36      0.275326  6 Cl py                33      0.221905  6 Cl pz         
-     8     -0.217877  1 C  py                31      0.182542  6 Cl px         
-
- Vector   24  Occ=0.000000D+00  E= 8.087850D-01
-              MO Center=  3.8D-01, -9.5D-01,  4.3D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.820248  6 Cl pz                37     -0.739000  6 Cl pz         
-    32      0.673699  6 Cl py                36     -0.651736  6 Cl py         
-    31      0.475644  6 Cl px                35     -0.425211  6 Cl px         
-    29     -0.236922  6 Cl pz                19      0.232956  3 H  s          
-     8     -0.227830  1 C  py                 9     -0.198362  1 C  pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.101855D-01
-              MO Center=  3.6D-01, -9.5D-01,  4.1D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.972817  6 Cl px                35     -0.896631  6 Cl px         
-    33     -0.629300  6 Cl pz                37      0.579277  6 Cl pz         
-    27     -0.280630  6 Cl px                 7     -0.263102  1 C  px         
-    21      0.207092  4 H  s                 23     -0.191063  5 H  s          
-    29      0.181557  6 Cl pz                 9      0.170166  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.652958D-01
-              MO Center=  2.3D-01, -6.6D-01,  2.4D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.315061  6 Cl s                 36      1.253109  6 Cl py         
-     8      0.899978  1 C  py                30     -0.864727  6 Cl s          
-    32     -0.816298  6 Cl py                37     -0.734262  6 Cl pz         
-    35     -0.576299  6 Cl px                33      0.503197  6 Cl pz         
-    31      0.390807  6 Cl px                 9     -0.385734  1 C  pz         
-
- Vector   27  Occ=0.000000D+00  E= 9.496595D-01
-              MO Center= -8.3D-02,  3.5D-01, -8.9D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.270030  1 C  px                 9     -0.716146  1 C  pz         
-     3     -0.656731  1 C  px                35     -0.564752  6 Cl px         
-    23      0.468590  5 H  s                 21     -0.465530  4 H  s          
-     5      0.368757  1 C  pz                31      0.362950  6 Cl px         
-    37      0.319094  6 Cl pz                33     -0.206392  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.655992D-01
-              MO Center= -1.9D-01,  1.6D-01, -3.3D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.222671  1 C  pz                 8      0.785003  1 C  py         
-     5     -0.638755  1 C  pz                 7      0.592568  1 C  px         
-    37     -0.477961  6 Cl pz                19     -0.469456  3 H  s          
-    36     -0.383160  6 Cl py                 4     -0.363480  1 C  py         
-     3     -0.315002  1 C  px                33      0.297085  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.48942068 y =   0.67912339 z =   0.98485912
-
- moments of inertia (a.u.)
- ------------------
-         833.799623883095          26.164544333742         -26.609990158107
-          26.164544333742         106.414039974607        -125.449925014326
-         -26.609990158107        -125.449925014326         775.373127114586
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.69   1.99  0.37  1.51  1.23  1.58
-    2 F    9     9.85   1.98  0.42  2.47  1.58  3.39
-    3 H    1     0.69   0.44  0.25
-    4 H    1     0.72   0.47  0.25
-    5 H    1     0.72   0.47  0.25
-    6 Cl  17    17.33   2.00  1.96  5.91  1.10  2.97  0.90  2.49
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.134122      0.000000     15.232085
-     1   0 1 0     -3.616731      0.000000     23.671723
-     1   0 0 1     -2.824362      0.000000     31.051099
-
-     2   2 0 0    -19.803741      0.000000     22.788080
-     2   1 1 0     -2.358083      0.000000     -2.872033
-     2   1 0 1     -1.628652      0.000000     29.174629
-     2   0 2 0    -49.204499      0.000000    377.275707
-     2   0 1 1    -11.008663      0.000000     79.552705
-     2   0 0 2    -24.471693      0.000000     74.850800
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.451630   0.980088  -0.631057   -0.003944   0.010721  -0.009308
-   2 F       0.621035   5.620004   2.362596    0.001626   0.010904   0.004744
-   3 H       0.058964   2.497647   0.615328   -0.001951  -0.015067  -0.007331
-   4 H       0.490646   0.958530  -2.426928    0.000464  -0.001804   0.000682
-   5 H      -2.434240   0.578045  -0.772859    0.000749  -0.002381   0.000548
-   6 Cl      0.837481  -2.166063   0.950502    0.003055  -0.002373   0.010665
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.37   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.37   |
-                 ----------------------------------------
- neb: finished bead                     9
- neb: final energy  -595.65073243633879     
- neb: reducing timestep=   2.5000000000000005E-002
- neb: sum0a,sum0b,sum0,sum0_old=   2.4984858511895667E-002   2.5236320556140286E-002   2.5236320556140286E-002   2.4984858511895667E-002                    5 F   3.1250000000000006E-003
- neb: sum,sum0,sum0_old=   2.4984858511895667E-002   2.5236320556140286E-002   2.4984858511895667E-002
- neb: |<s|s>|,<g|s>=   1.5806599416666338E-002   2.4984858511895667E-002
- neb: taking fixed point step, running internal beads
- neb: running bead                     2
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.28975421    2.21534898   -0.07127042     2.000
-     2   -0.48872737    4.96722764    0.28162060     1.720
-     3    0.73812632    1.82392745    1.57270968     1.300
-     4    0.74072130    1.68009721   -1.75878408     1.300
-     5   -2.10652743    1.27173641   -0.08419679     1.300
-     6    0.52841790   -3.49008627    0.15750197     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   175 )     175
-    2 (     24,   361 )     361
-    3 (      9,   134 )     134
-    4 (     10,   142 )     142
-    5 (     14,   135 )     135
-    6 (     28,   508 )     508
+    1 (     20,     0 )       0
+    2 (     29,     0 )       0
+    3 (      4,     0 )       0
+    4 (     13,     0 )       0
+    5 (     13,     0 )       0
+    6 (     26,     0 )       0
  number of -cosmo- surface points =      105
- molecular surface =     90.271 angstrom**2
- molecular volume  =     55.740 angstrom**3
- G(cav/disp)       =      1.311 kcal/mol
+ molecular surface =    100.358 angstrom**2
+ molecular volume  =     62.130 angstrom**3
+ G(cav/disp)       =      1.362 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
  ...... end of -cosmo- initialization ......
 
 
@@ -69335,7 +61457,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at     154.5s
+ Forming initial guess at     154.8s
 
 
  Loading old vectors from job with title :
@@ -69343,7 +61465,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     154.5s
+ Starting SCF solution at     154.8s
 
 
 
@@ -69356,282 +61478,284 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 105
-rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 105
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.808D+04 #integrals = 1.677D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.7542979074  1.63D-04  4.43D-05    151.7
-                 2     -595.7542977142  2.05D-06  5.49D-07    151.7
-                 3     -595.7542978997  6.93D-07  2.30D-07    151.8
+                 1     -595.5674033275  3.58D-01  8.93D-02    154.8
+                 2     -595.5767040943  2.40D-02  8.08D-03    154.9
+                 3     -595.5767741440  1.15D-03  5.94D-04    155.0
+                 4     -595.5767743735  1.77D-04  9.76D-05    155.2
+                 5     -595.5767743816  2.90D-05  1.58D-05    155.4
+                 6     -595.5767743791  4.79D-06  2.56D-06    155.6
+                 7     -595.5767743803  7.88D-07  4.31D-07    155.7
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7542978997
- (electrostatic) solvation energy =       595.7542978997 (******** kcal/mol)
+                 sol phase energy =      -595.5767743803
+ (electrostatic) solvation energy =       595.5767743803 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.754297899704
-      One-electron energy =  -1001.655162913365
-      Two-electron energy =    318.306882901283
- Nuclear repulsion energy =     81.069661760916
-             COSMO energy =      6.524320351462
+         Total SCF energy =   -595.576774380331
+      One-electron energy =  -1033.052862087861
+      Two-electron energy =    334.214403612763
+ Nuclear repulsion energy =     96.411546562252
+             COSMO energy =      6.850137532515
 
-        Time for solution =      0.2s
+        Time for solution =      0.9s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9727
-    2  -26.0988
-    3  -11.2221
-    4  -10.3617
-    5   -7.8245
-    6   -7.8245
-    7   -7.8245
-    8   -1.5157
-    9   -0.9485
-   10   -0.9267
-   11   -0.6552
-   12   -0.6419
-   13   -0.6022
-   14   -0.5083
-   15   -0.5081
-   16   -0.3629
-   17   -0.3627
-   18   -0.3595
-   19    0.3004
-   20    0.3284
-   21    0.3639
-   22    0.3811
-   23    0.7403
-   24    0.8681
-   25    0.8701
-   26    0.8763
-   27    0.9491
-   28    0.9589
+    1 -104.0722
+    2  -25.8078
+    3  -11.1429
+    4  -10.4754
+    5   -7.9401
+    6   -7.9345
+    7   -7.9344
+    8   -1.2375
+    9   -1.1861
+   10   -0.8976
+   11   -0.6505
+   12   -0.6259
+   13   -0.5455
+   14   -0.4257
+   15   -0.4202
+   16   -0.3460
+   17   -0.3457
+   18   -0.3241
+   19    0.2883
+   20    0.3316
+   21    0.3622
+   22    0.5340
+   23    0.7584
+   24    0.8101
+   25    0.8175
+   26    0.8222
+   27    0.9082
+   28    0.9872
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    9  Occ=2.000000D+00  E=-9.485357D-01
-              MO Center=  1.4D-01, -8.5D-01,  5.3D-02, r^2= 3.0D+00
+ Vector    8  Occ=2.000000D+00  E=-1.237474D+00
+              MO Center=  8.6D-01,  1.3D+00,  1.8D+00, r^2= 5.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.455517  6 Cl s                 30      0.452710  6 Cl s          
-    26     -0.378510  6 Cl s                  6      0.321912  1 C  s          
+    15      0.816473  2 F  s                 10     -0.250602  2 F  s          
+    11      0.227796  2 F  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.267423D-01
-              MO Center= -7.6D-05,  2.1D-01,  2.7D-02, r^2= 3.3D+00
+ Vector    9  Occ=2.000000D+00  E=-1.186090D+00
+              MO Center= -4.9D-01, -4.4D-01, -2.3D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.480883  1 C  s                 34     -0.335118  6 Cl s          
-    30     -0.319597  6 Cl s                 26      0.270380  6 Cl s          
-    15     -0.221117  2 F  s                  2      0.175573  1 C  s          
-     1     -0.165920  1 C  s          
+    30      0.472587  6 Cl s                  6      0.420766  1 C  s          
+    26     -0.367987  6 Cl s                 34      0.278603  6 Cl s          
 
- Vector   11  Occ=2.000000D+00  E=-6.551728D-01
-              MO Center= -1.9D-01,  1.8D+00,  7.2D-02, r^2= 1.4D+00
+ Vector   10  Occ=2.000000D+00  E=-8.975638D-01
+              MO Center= -4.1D-01,  9.5D-03, -2.9D-01, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.311101  2 F  pz                14      0.288371  2 F  pz         
-     5      0.242779  1 C  pz                 9      0.215155  1 C  pz         
-    16      0.204154  2 F  px                12      0.188487  2 F  px         
-    19      0.153466  3 H  s          
+     6      0.581772  1 C  s                 34     -0.431065  6 Cl s          
+    30     -0.349134  6 Cl s                 26      0.280899  6 Cl s          
+     1     -0.169368  1 C  s                  2      0.159005  1 C  s          
 
- Vector   12  Occ=2.000000D+00  E=-6.419039D-01
-              MO Center= -2.4D-01,  1.9D+00, -6.1D-03, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-6.504889D-01
+              MO Center= -3.3D-01,  3.0D-01, -5.6D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.352843  2 F  px                12      0.326197  2 F  px         
-     7      0.230930  1 C  px                 3      0.226254  1 C  px         
-    18     -0.209767  2 F  pz                14     -0.193895  2 F  pz         
+     3      0.292856  1 C  px                 7      0.251719  1 C  px         
+    21      0.214453  4 H  s                  5     -0.202286  1 C  pz         
+     9     -0.185711  1 C  pz                23     -0.178924  5 H  s          
+    31      0.179484  6 Cl px         
 
- Vector   13  Occ=2.000000D+00  E=-6.021887D-01
-              MO Center= -2.1D-01,  2.2D+00,  1.2D-01, r^2= 1.3D+00
+ Vector   12  Occ=2.000000D+00  E=-6.259358D-01
+              MO Center= -3.2D-01,  2.6D-01, -2.0D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.463363  2 F  py                13      0.389598  2 F  py         
-     4     -0.256180  1 C  py                18      0.186631  2 F  pz         
-    14      0.162483  2 F  pz                 8     -0.155846  1 C  py         
+     5      0.294146  1 C  pz                 9      0.261223  1 C  pz         
+    19      0.217622  3 H  s                  3      0.216094  1 C  px         
+    33      0.213252  6 Cl pz                 7      0.185044  1 C  px         
 
- Vector   14  Occ=2.000000D+00  E=-5.083349D-01
-              MO Center= -2.8D-01,  1.7D+00,  1.4D-01, r^2= 1.6D+00
+ Vector   13  Occ=2.000000D+00  E=-5.455310D-01
+              MO Center= -5.6D-01, -5.5D-01, -3.0D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.428689  2 F  px                12      0.361894  2 F  px         
-     3     -0.279527  1 C  px                24      0.214324  5 H  s          
-    23      0.196595  5 H  s                 19     -0.175583  3 H  s          
-    20     -0.156377  3 H  s                 18      0.154603  2 F  pz         
+    32      0.472880  6 Cl py                34     -0.296689  6 Cl s          
+     4     -0.293539  1 C  py                 8     -0.248981  1 C  py         
+    36      0.238621  6 Cl py                28     -0.218597  6 Cl py         
+    31      0.158767  6 Cl px         
 
- Vector   15  Occ=2.000000D+00  E=-5.080839D-01
-              MO Center= -8.9D-02,  1.7D+00, -4.7D-02, r^2= 1.6D+00
+ Vector   14  Occ=2.000000D+00  E=-4.257482D-01
+              MO Center= -5.0D-01, -7.9D-01, -2.0D-01, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.414148  2 F  pz                14      0.350038  2 F  pz         
-     5     -0.276723  1 C  pz                22      0.230718  4 H  s          
-    21      0.210905  4 H  s          
+    33      0.494657  6 Cl pz                37      0.456611  6 Cl pz         
+    31     -0.242533  6 Cl px                29     -0.227095  6 Cl pz         
+    35     -0.225487  6 Cl px                22      0.159120  4 H  s          
 
- Vector   16  Occ=2.000000D+00  E=-3.629344D-01
-              MO Center=  2.8D-01, -1.8D+00,  8.3D-02, r^2= 1.3D+00
+ Vector   15  Occ=2.000000D+00  E=-4.202491D-01
+              MO Center= -5.4D-01, -6.8D-01, -8.9D-02, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.580683  6 Cl pz                33      0.549820  6 Cl pz         
-    29     -0.263164  6 Cl pz         
+    31      0.484992  6 Cl px                35      0.455614  6 Cl px         
+    33      0.239484  6 Cl pz                27     -0.222587  6 Cl px         
+    37      0.220433  6 Cl pz                24      0.161771  5 H  s          
+     3     -0.151409  1 C  px         
 
- Vector   17  Occ=2.000000D+00  E=-3.627479D-01
-              MO Center=  2.8D-01, -1.8D+00,  8.3D-02, r^2= 1.3D+00
+ Vector   16  Occ=2.000000D+00  E=-3.459751D-01
+              MO Center=  8.8D-01,  1.3D+00,  1.8D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.579450  6 Cl px                31      0.549021  6 Cl px         
-    27     -0.262741  6 Cl px         
+    16      0.546669  2 F  px                12      0.432619  2 F  px         
+    17     -0.281654  2 F  py                13     -0.222773  2 F  py         
+    18     -0.194618  2 F  pz                14     -0.153800  2 F  pz         
 
- Vector   18  Occ=2.000000D+00  E=-3.595235D-01
-              MO Center=  2.7D-01, -1.8D+00,  8.4D-02, r^2= 1.4D+00
+ Vector   17  Occ=2.000000D+00  E=-3.456740D-01
+              MO Center=  8.8D-01,  1.3D+00,  1.8D+00, r^2= 4.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.575322  6 Cl py                32      0.552013  6 Cl py         
-    28     -0.263419  6 Cl py         
+    17      0.556419  2 F  py                13      0.440434  2 F  py         
+    18     -0.262170  2 F  pz                14     -0.207317  2 F  pz         
+    16      0.193317  2 F  px                12      0.153084  2 F  px         
 
- Vector   19  Occ=0.000000D+00  E= 3.004004D-01
-              MO Center= -6.4D-02,  1.1D+00,  1.0D-01, r^2= 2.6D+00
+ Vector   18  Occ=2.000000D+00  E=-3.240652D-01
+              MO Center=  7.1D-01,  1.2D+00,  1.5D+00, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.564535  1 C  s                 20     -1.161951  3 H  s          
-     8     -0.944385  1 C  py                24     -0.776709  5 H  s          
-    22     -0.770455  4 H  s                 15      0.357550  2 F  s          
-     4     -0.263727  1 C  py                17     -0.251309  2 F  py         
-     7      0.235696  1 C  px                 9      0.172455  1 C  pz         
+    18      0.493949  2 F  pz                14      0.407144  2 F  pz         
+     6      0.367498  1 C  s                 20     -0.367475  3 H  s          
+     9      0.252901  1 C  pz                16      0.250467  2 F  px         
+    12      0.206628  2 F  px         
 
- Vector   20  Occ=0.000000D+00  E= 3.283805D-01
-              MO Center= -3.0D-01,  9.8D-01, -4.1D-01, r^2= 2.6D+00
+ Vector   19  Occ=0.000000D+00  E= 2.883142D-01
+              MO Center= -4.9D-01, -2.1D-01, -4.2D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.554008  1 C  s                 22     -1.076325  4 H  s          
-    24     -1.005597  5 H  s                  9     -0.584778  1 C  pz         
-    15     -0.382183  2 F  s                 17      0.366177  2 F  py         
-     7     -0.337750  1 C  px                 8      0.219465  1 C  py         
-    13      0.199121  2 F  py                30      0.198572  6 Cl s          
+     6      2.285360  1 C  s                 36     -1.256523  6 Cl py         
+    34     -1.202091  6 Cl s                  8     -0.962444  1 C  py         
+    22     -0.657233  4 H  s                 24     -0.637397  5 H  s          
+     7     -0.289894  1 C  px                35     -0.263988  6 Cl px         
+    37      0.256198  6 Cl pz                 4     -0.218986  1 C  py         
 
- Vector   21  Occ=0.000000D+00  E= 3.639436D-01
-              MO Center= -3.8D-01,  7.9D-01, -4.3D-01, r^2= 2.7D+00
+ Vector   20  Occ=0.000000D+00  E= 3.315763D-01
+              MO Center= -5.2D-01,  4.8D-01, -6.2D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.507195  5 H  s                 22      1.441918  4 H  s          
-     7     -1.193913  1 C  px                 9      0.660707  1 C  pz         
-     3     -0.280331  1 C  px                 8     -0.167458  1 C  py         
-     5      0.156146  1 C  pz         
+    24      1.392892  5 H  s                 22      1.142012  4 H  s          
+     6     -1.120118  1 C  s                  8     -0.985252  1 C  py         
+     9      0.692345  1 C  pz                36     -0.589049  6 Cl py         
+    34     -0.455768  6 Cl s                  7      0.264805  1 C  px         
+    30     -0.255027  6 Cl s                  4     -0.220522  1 C  py         
 
- Vector   22  Occ=0.000000D+00  E= 3.810928D-01
-              MO Center=  2.6D-01,  1.0D+00,  6.1D-01, r^2= 2.3D+00
+ Vector   21  Occ=0.000000D+00  E= 3.621924D-01
+              MO Center= -4.0D-01,  6.6D-01, -9.3D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.829218  3 H  s                  9     -1.132556  1 C  pz         
-     6     -0.739712  1 C  s                 22     -0.580467  4 H  s          
-     7     -0.572653  1 C  px                24     -0.539231  5 H  s          
-     8     -0.499137  1 C  py                15      0.375645  2 F  s          
-    17     -0.310609  2 F  py                 5     -0.233135  1 C  pz         
+    22      1.819271  4 H  s                 24     -1.684323  5 H  s          
+     7     -1.491806  1 C  px                 9      0.876540  1 C  pz         
+     3     -0.232059  1 C  px                 8      0.222640  1 C  py         
+    35      0.193399  6 Cl px                36     -0.171890  6 Cl py         
 
- Vector   23  Occ=0.000000D+00  E= 7.403439D-01
-              MO Center=  2.6D-01, -1.7D+00,  7.2D-02, r^2= 2.8D+00
+ Vector   22  Occ=0.000000D+00  E= 5.339807D-01
+              MO Center= -4.5D-03,  6.1D-01,  2.5D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.742922  6 Cl s                 34     -1.603449  6 Cl s          
-    26     -0.417071  6 Cl s                  6     -0.386252  1 C  s          
-     4     -0.272510  1 C  py                 8      0.183919  1 C  py         
-    20      0.176002  3 H  s                 32     -0.161794  6 Cl py         
-    36      0.152644  6 Cl py         
+    20      2.740577  3 H  s                  6     -1.661658  1 C  s          
+     9     -1.397353  1 C  pz                 7     -0.784562  1 C  px         
+     8     -0.552697  1 C  py                30     -0.471704  6 Cl s          
+    15     -0.357060  2 F  s                 34      0.340255  6 Cl s          
+    18      0.285663  2 F  pz                37      0.281998  6 Cl pz         
 
- Vector   24  Occ=0.000000D+00  E= 8.681031D-01
-              MO Center=  2.0D-01, -1.5D+00,  8.5D-02, r^2= 3.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.583554D-01
+              MO Center= -6.7D-01, -1.3D+00, -2.6D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.124301  6 Cl pz                37     -1.038940  6 Cl pz         
-     9     -0.559083  1 C  pz                29     -0.326787  6 Cl pz         
-    31     -0.270777  6 Cl px                21     -0.262909  4 H  s          
-    35      0.250822  6 Cl px                 5      0.180990  1 C  pz         
-    22     -0.171434  4 H  s                 19      0.166942  3 H  s          
+    34      2.012723  6 Cl s                 30     -1.643314  6 Cl s          
+    20     -0.662238  3 H  s                  8      0.610437  1 C  py         
+    32      0.608375  6 Cl py                26      0.342605  6 Cl s          
+     6      0.234127  1 C  s                  7      0.218080  1 C  px         
+    24     -0.189450  5 H  s                 28     -0.185279  6 Cl py         
 
- Vector   25  Occ=0.000000D+00  E= 8.700775D-01
-              MO Center=  2.5D-01, -1.5D+00,  5.2D-02, r^2= 2.9D+00
+ Vector   24  Occ=0.000000D+00  E= 8.100626D-01
+              MO Center= -5.9D-01, -8.4D-01, -4.2D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.127561  6 Cl px                35     -1.043783  6 Cl px         
-     7     -0.521684  1 C  px                27     -0.327574  6 Cl px         
-    33      0.276338  6 Cl pz                37     -0.255968  6 Cl pz         
-    23     -0.248019  5 H  s                  9     -0.180948  1 C  pz         
-    24     -0.176063  5 H  s                 19      0.172383  3 H  s          
+    36      0.998023  6 Cl py                37     -0.938874  6 Cl pz         
+    33      0.925116  6 Cl pz                34      0.838952  6 Cl s          
+    32     -0.641208  6 Cl py                30     -0.594859  6 Cl s          
+     6     -0.418995  1 C  s                 29     -0.261983  6 Cl pz         
+    22     -0.243886  4 H  s                  4      0.232375  1 C  py         
 
- Vector   26  Occ=0.000000D+00  E= 8.763476D-01
-              MO Center=  1.7D-01, -1.1D+00,  4.7D-02, r^2= 3.6D+00
+ Vector   25  Occ=0.000000D+00  E= 8.175359D-01
+              MO Center= -3.5D-01, -8.5D-01, -9.2D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.032632  6 Cl py                36     -0.920903  6 Cl py         
-     4     -0.500889  1 C  py                 8      0.408325  1 C  py         
-     6     -0.328203  1 C  s                 28     -0.302293  6 Cl py         
-    20      0.164657  3 H  s                 31     -0.157716  6 Cl px         
+    35     -0.970204  6 Cl px                31      0.961418  6 Cl px         
+    34     -0.765821  6 Cl s                 36     -0.632428  6 Cl py         
+    30      0.541808  6 Cl s                 33      0.484677  6 Cl pz         
+    20      0.455209  3 H  s                 37     -0.382375  6 Cl pz         
+    32      0.330798  6 Cl py                27     -0.272097  6 Cl px         
 
- Vector   27  Occ=0.000000D+00  E= 9.491075D-01
-              MO Center= -1.7D-01,  8.3D-01, -1.6D-01, r^2= 3.0D+00
+ Vector   26  Occ=0.000000D+00  E= 8.221655D-01
+              MO Center= -8.3D-01, -8.5D-01, -1.1D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.189660  1 C  pz                 7      0.753903  1 C  px         
-     5     -0.619998  1 C  pz                19     -0.504765  3 H  s          
-     3     -0.406328  1 C  px                33      0.379737  6 Cl pz         
-    37     -0.378342  6 Cl pz                23      0.286387  5 H  s          
-    21      0.242534  4 H  s                 31      0.225409  6 Cl px         
+    36      0.966320  6 Cl py                34      0.767875  6 Cl s          
+    31      0.737359  6 Cl px                35     -0.725515  6 Cl px         
+    32     -0.662703  6 Cl py                33     -0.588580  6 Cl pz         
+    30     -0.559193  6 Cl s                 37      0.531875  6 Cl pz         
+    24     -0.381368  5 H  s                 20     -0.307678  3 H  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.589144D-01
-              MO Center= -7.2D-02,  9.1D-01,  7.8D-02, r^2= 2.9D+00
+ Vector   27  Occ=0.000000D+00  E= 9.081966D-01
+              MO Center= -3.2D-01,  3.6D-01, -4.5D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.116303  1 C  px                 9     -0.727093  1 C  pz         
-     3     -0.617351  1 C  px                21     -0.477814  4 H  s          
-    23      0.451246  5 H  s                  5      0.400077  1 C  pz         
-    35     -0.347006  6 Cl px                31      0.344380  6 Cl px         
-    37      0.233443  6 Cl pz                33     -0.232224  6 Cl pz         
+     9      0.957732  1 C  pz                 7      0.837586  1 C  px         
+    37     -0.565005  6 Cl pz                 5     -0.559249  1 C  pz         
+    19     -0.503572  3 H  s                  3     -0.453409  1 C  px         
+    35     -0.368557  6 Cl px                23      0.350695  5 H  s          
+    33      0.274786  6 Cl pz                 8      0.172485  1 C  py         
+
+ Vector   28  Occ=0.000000D+00  E= 9.872335D-01
+              MO Center= -1.8D-01,  4.3D-01, -2.8D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.500073  1 C  px                 9     -1.137018  1 C  pz         
+    21     -0.655874  4 H  s                  3     -0.590814  1 C  px         
+     5      0.490964  1 C  pz                22     -0.405231  4 H  s          
+    24      0.400328  5 H  s                 23      0.353704  5 H  s          
+    35     -0.294357  6 Cl px                37      0.291516  6 Cl pz         
 
 
  center of mass
  --------------
- x =   0.07368362 y =   0.05395499 z =   0.14103885
+ x =  -0.26391046 y =  -0.13048602 z =   0.59943962
 
  moments of inertia (a.u.)
  ------------------
-         967.899534572435         118.677317828310           0.137938776968
-         118.677317828310          27.189471248218          -4.739464033037
-           0.137938776968          -4.739464033037         981.728468691199
+         499.858577041214        -154.488542593134        -138.783475967137
+        -154.488542593134         321.999866603812        -181.697734159268
+        -138.783475967137        -181.697734159268         392.690607186297
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.22   1.99  0.38  1.53  1.03  1.28
-    2 F    9     9.46   1.98  0.44  2.45  1.55  3.03
-    3 H    1     0.77   0.51  0.26
-    4 H    1     0.79   0.48  0.30
-    5 H    1     0.78   0.48  0.30
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.14
+    1 C    6     7.00   1.99  0.37  1.78  1.25  1.61
+    2 F    9     9.83   1.98  0.42  2.48  1.57  3.38
+    3 H    1     0.66   0.51  0.15
+    4 H    1     0.74   0.49  0.25
+    5 H    1     0.74   0.50  0.23
+    6 Cl  17    17.03   2.00  1.96  5.91  1.11  3.09  0.85  2.11
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -69640,19 +61764,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.424864      0.000000      2.218353
-     1   0 1 0      2.230857      0.000000      3.441437
-     1   0 0 1     -0.294035      0.000000      4.514225
+     1   1 0 0     -1.184111      0.000000    -10.124345
+     1   0 1 0     -1.267702      0.000000     -2.667152
+     1   0 0 1     -3.031447      0.000000     17.903456
 
-     2   2 0 0    -20.461052      0.000000     12.931225
-     2   1 1 0      2.739312      0.000000    -57.140005
-     2   1 0 1      0.007034      0.000000      0.335493
-     2   0 2 0    -41.134601      0.000000    466.345469
-     2   0 1 1      0.020407      0.000000      2.104211
-     2   0 0 2    -20.108684      0.000000      6.739811
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -21.705726      0.000000     56.962711
+     2   1 1 0     -4.834848      0.000000     73.708901
+     2   1 0 1     -5.412723      0.000000     61.122772
+     2   0 2 0    -26.712165      0.000000    141.028896
+     2   0 1 1     -7.810014      0.000000     82.185683
+     2   0 0 2    -29.357972      0.000000    117.044674
 
                               NWChem Gradients Module
                               -----------------------
@@ -69669,42 +61790,82 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.289754   2.215349  -0.071270    0.001398  -0.026752  -0.003603
-   2 F      -0.488727   4.967228   0.281621    0.010603   0.020973   0.023100
-   3 H       0.738126   1.823927   1.572710   -0.011690   0.024312  -0.013713
-   4 H       0.740721   1.680097  -1.758784    0.001680  -0.012490  -0.003845
-   5 H      -2.106527   1.271736  -0.084197   -0.001326  -0.012337  -0.002212
-   6 Cl      0.528418  -3.490086   0.157502   -0.000665   0.006294   0.000273
+   1 C      -0.580179   0.891006  -0.808072    0.020677  -0.054367   0.101896
+   2 F       1.671566   2.534139   3.413251   -0.003631  -0.003490  -0.008000
+   3 H       0.193381   1.570599   0.633581   -0.081950  -0.057893  -0.129104
+   4 H       0.615688   1.035107  -2.350527   -0.005937  -0.018278   0.035378
+   5 H      -2.342109   1.627762  -0.756583    0.047036  -0.049187   0.030318
+   6 Cl     -1.185549  -2.061995  -0.323167    0.023806   0.183215  -0.030489
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.36   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
- neb: finished bead                     2
- neb: final energy  -595.75429789970406     
- neb: running bead                     3
+ string: finished bead   9 energy=       -595.576774
+ string: gmax,grms,xrms,xmax=   19.147995355422481        3.1280338197134139       0.11755087610494522        1.9811206421148200     
+@zts     2   0.117551   1.981121   -595.6511572   -583.2278202   -595.6498342   -579.0048020   -591.8697848    155.9
+ string: Path Energy #                    2
+ string:                     1  -595.65115723478709     
+ string:                     2  -595.52376885243120     
+ string:                     3  -594.80322685471720     
+ string:                     4  -592.21779381294107     
+ string:                     5  -579.00480197575257     
+ string:                     6  -583.22782016445694     
+ string:                     7  -592.08549815208971     
+ string:                     8  -594.95717263616098     
+ string:                     9  -595.57677438033090     
+ string:                    10  -595.64983419772432     
+ string: iteration #                    3
+ string: Damped Verlet step, stepsize=  0.10000000000000001     
+ string: running bead                     2
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.46189080    1.02540960   -0.65307911     2.000
+     2    0.30868873    4.76847778    1.80081214     1.720
+     3    0.05060413    2.11520050    0.47089195     1.300
+     4    0.51532657    0.95464130   -2.34942199     1.300
+     5   -2.26946967    0.61232204   -0.50372109     1.300
+     6    0.61140619   -1.61796860    0.69155930     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     16,     0 )       0
+    2 (     27,     0 )       0
+    3 (      3,     0 )       0
+    4 (     15,     0 )       0
+    5 (     13,     0 )       0
+    6 (     24,     0 )       0
+ number of -cosmo- surface points =       98
+ molecular surface =     92.636 angstrom**2
+ molecular volume  =     57.452 angstrom**3
+ G(cav/disp)       =      1.323 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -69713,31 +61874,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.32385387    2.07153324   -0.17585033     2.000
-     2   -0.31745761    5.03278852    0.59319431     1.720
-     3    0.65874541    1.88372301    1.46166282     1.300
-     4    0.69310823    1.57451377   -1.88151021     1.300
-     5   -2.17575042    1.17313963   -0.20220831     1.300
-     6    0.58746478   -3.26744674    0.30229269     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   176 )     176
-    2 (     24,   381 )     381
-    3 (      8,   118 )     118
-    4 (     11,   145 )     145
-    5 (     14,   138 )     138
-    6 (     28,   501 )     501
- number of -cosmo- surface points =      103
- molecular surface =     90.601 angstrom**2
- molecular volume  =     55.920 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -69773,7 +61909,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at     155.3s
+ Forming initial guess at     156.0s
 
 
  Loading old vectors from job with title :
@@ -69781,7 +61917,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     155.3s
+ Starting SCF solution at     156.0s
 
 
 
@@ -69794,294 +61930,283 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 103
-rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 103
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.908D+04 #integrals = 1.703D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.7191233575  2.02D-04  5.14D-05    152.4
-                 2     -595.7191234160  3.87D-06  1.56D-06    152.5
-                 3     -595.7191232989  1.77D-06  5.31D-07    152.6
-                 4     -595.7191233177  4.12D-07  2.09D-07    152.6
+                 1     -595.5352810380  5.46D-02  1.56D-02    156.0
+                 2     -595.5354059306  3.10D-03  1.31D-03    156.1
+                 3     -595.5354072099  2.43D-04  1.77D-04    156.3
+                 4     -595.5354072206  3.82D-05  2.98D-05    156.5
+                 5     -595.5354072218  6.15D-06  4.96D-06    156.7
+                 6     -595.5354072272  1.00D-06  8.14D-07    156.8
+                 7     -595.5354072091  1.60D-07  1.33D-07    156.9
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7191233177
- (electrostatic) solvation energy =       595.7191233177 (******** kcal/mol)
+                 sol phase energy =      -595.5354072091
+ (electrostatic) solvation energy =       595.5354072091 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.719123317707
-      One-electron energy =  -1001.836292844127
-      Two-electron energy =    318.552874316169
- Nuclear repulsion energy =     81.008525622969
-             COSMO energy =      6.555769587283
+         Total SCF energy =   -595.535407209052
+      One-electron energy =  -1036.624118889801
+      Two-electron energy =    336.097703321364
+ Nuclear repulsion energy =     98.179228585925
+             COSMO energy =      6.811779773460
 
-        Time for solution =      0.4s
+        Time for solution =      0.9s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9741
-    2  -26.0678
-    3  -11.2292
-    4  -10.3631
-    5   -7.8260
-    6   -7.8259
-    7   -7.8258
-    8   -1.4635
-    9   -0.9557
-   10   -0.9262
-   11   -0.6455
-   12   -0.6121
-   13   -0.5500
-   14   -0.5126
-   15   -0.5005
-   16   -0.3643
-   17   -0.3640
-   18   -0.3591
-   19    0.2477
-   20    0.3089
-   21    0.3580
-   22    0.3795
-   23    0.7397
-   24    0.8642
-   25    0.8661
-   26    0.8951
-   27    0.9447
-   28    0.9568
+    1 -104.0625
+    2  -25.8044
+    3  -11.1315
+    4  -10.4643
+    5   -7.9287
+    6   -7.9237
+    7   -7.9236
+    8   -1.2418
+    9   -1.1736
+   10   -0.8946
+   11   -0.6538
+   12   -0.6470
+   13   -0.5129
+   14   -0.4254
+   15   -0.4197
+   16   -0.3450
+   17   -0.3442
+   18   -0.3176
+   19    0.2761
+   20    0.3265
+   21    0.3696
+   22    0.5519
+   23    0.7586
+   24    0.8228
+   25    0.8284
+   26    0.8652
+   27    0.9163
+   28    0.9663
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.463466D+00
-              MO Center= -1.7D-01,  2.6D+00,  2.9D-01, r^2= 4.2D-01
+ Vector    8  Occ=2.000000D+00  E=-1.241796D+00
+              MO Center=  1.6D-01,  2.4D+00,  9.2D-01, r^2= 5.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.788180  2 F  s                 10     -0.248105  2 F  s          
-    11      0.236978  2 F  s          
+    15      0.805221  2 F  s                 10     -0.247825  2 F  s          
+    11      0.225312  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-9.556961D-01
-              MO Center=  1.2D-01, -5.6D-01,  7.4D-02, r^2= 2.8D+00
+ Vector    9  Occ=2.000000D+00  E=-1.173626D+00
+              MO Center=  8.3D-02, -2.0D-01,  1.1D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.422557  6 Cl s                 34      0.420067  6 Cl s          
-     6      0.367077  1 C  s                 26     -0.352246  6 Cl s          
+     6      0.451912  1 C  s                 30      0.450481  6 Cl s          
+    26     -0.356522  6 Cl s                 34      0.283234  6 Cl s          
 
- Vector   10  Occ=2.000000D+00  E=-9.262010D-01
-              MO Center=  5.1D-02, -7.7D-02,  4.7D-02, r^2= 3.2D+00
+ Vector   10  Occ=2.000000D+00  E=-8.946132D-01
+              MO Center= -2.1D-02,  1.9D-02, -6.6D-03, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.460978  1 C  s                 34     -0.379368  6 Cl s          
-    30     -0.358192  6 Cl s                 26      0.303817  6 Cl s          
-    15     -0.174370  2 F  s                  2      0.168903  1 C  s          
-     1     -0.158656  1 C  s          
+     6      0.571427  1 C  s                 34     -0.454797  6 Cl s          
+    30     -0.371453  6 Cl s                 26      0.300085  6 Cl s          
+     1     -0.170197  1 C  s                  2      0.162516  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.455141D-01
-              MO Center= -1.3D-01,  1.5D+00,  5.9D-02, r^2= 1.6D+00
+ Vector   11  Occ=2.000000D+00  E=-6.538408D-01
+              MO Center= -2.4D-01,  5.0D-01, -1.3D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.291883  1 C  pz                 9      0.223175  1 C  pz         
-    17     -0.200454  2 F  py                19      0.194988  3 H  s          
-    18      0.189799  2 F  pz                13     -0.177245  2 F  py         
-    14      0.176238  2 F  pz                 3      0.150133  1 C  px         
+     3      0.230646  1 C  px                 4      0.227322  1 C  py         
+    19      0.224200  3 H  s                  5      0.219359  1 C  pz         
+     8      0.186875  1 C  py                 9      0.182035  1 C  pz         
+     7      0.180005  1 C  px                23     -0.177815  5 H  s          
 
- Vector   12  Occ=2.000000D+00  E=-6.120720D-01
-              MO Center= -2.3D-01,  1.6D+00, -4.8D-02, r^2= 1.6D+00
+ Vector   12  Occ=2.000000D+00  E=-6.470456D-01
+              MO Center= -1.3D-01,  3.3D-01, -4.6D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.297404  2 F  px                12      0.272007  2 F  px         
-     3      0.270591  1 C  px                 7      0.258783  1 C  px         
-    23     -0.168150  5 H  s                 21      0.163887  4 H  s          
-    18     -0.161500  2 F  pz         
+     3      0.259612  1 C  px                 5     -0.259042  1 C  pz         
+    21      0.233061  4 H  s                  9     -0.215867  1 C  pz         
+     7      0.207172  1 C  px                23     -0.164946  5 H  s          
 
- Vector   13  Occ=2.000000D+00  E=-5.500151D-01
-              MO Center= -1.6D-01,  2.3D+00,  2.4D-01, r^2= 1.3D+00
+ Vector   13  Occ=2.000000D+00  E=-5.129052D-01
+              MO Center=  1.2D-01, -3.3D-01,  1.1D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.386215  2 F  pz                14      0.331889  2 F  pz         
-    17      0.321464  2 F  py                13      0.268424  2 F  py         
-     4     -0.201889  1 C  py                 8     -0.177342  1 C  py         
-    16      0.163510  2 F  px         
+    32      0.441673  6 Cl py                36      0.267793  6 Cl py         
+    34     -0.236371  6 Cl s                  4     -0.230591  1 C  py         
+    28     -0.204864  6 Cl py                 8     -0.199146  1 C  py         
+    33     -0.181360  6 Cl pz         
 
- Vector   14  Occ=2.000000D+00  E=-5.125683D-01
-              MO Center= -2.2D-01,  2.0D+00,  6.0D-02, r^2= 1.6D+00
+ Vector   14  Occ=2.000000D+00  E=-4.253760D-01
+              MO Center=  2.7D-01, -5.0D-01,  3.4D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.433265  2 F  px                12      0.369774  2 F  px         
-    18     -0.251641  2 F  pz                 3     -0.214228  1 C  px         
-    14     -0.214870  2 F  pz                22     -0.186657  4 H  s          
-    24      0.186846  5 H  s                 23      0.164751  5 H  s          
-    21     -0.162709  4 H  s          
+    33      0.454618  6 Cl pz                37      0.420872  6 Cl pz         
+    32      0.264824  6 Cl py                36      0.253208  6 Cl py         
+    29     -0.209607  6 Cl pz                31      0.200063  6 Cl px         
+    35      0.184385  6 Cl px         
 
- Vector   15  Occ=2.000000D+00  E=-5.004977D-01
-              MO Center= -9.6D-02,  2.0D+00,  2.7D-01, r^2= 1.5D+00
+ Vector   15  Occ=2.000000D+00  E=-4.196935D-01
+              MO Center=  2.3D-01, -6.8D-01,  2.4D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.341682  2 F  py                18     -0.299722  2 F  pz         
-    13      0.284072  2 F  py                14     -0.257320  2 F  pz         
-    16     -0.232856  2 F  px                 5      0.212207  1 C  pz         
-    12     -0.198451  2 F  px                19      0.197646  3 H  s          
+    31      0.506787  6 Cl px                35      0.477920  6 Cl px         
+    33     -0.258661  6 Cl pz                37     -0.244017  6 Cl pz         
+    27     -0.233578  6 Cl px         
 
- Vector   16  Occ=2.000000D+00  E=-3.643281D-01
-              MO Center=  3.1D-01, -1.7D+00,  1.6D-01, r^2= 1.3D+00
+ Vector   16  Occ=2.000000D+00  E=-3.450153D-01
+              MO Center=  1.6D-01,  2.5D+00,  9.5D-01, r^2= 4.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.570156  6 Cl pz                33      0.540472  6 Cl pz         
-    29     -0.258625  6 Cl pz         
+    16      0.563071  2 F  px                12      0.444309  2 F  px         
+    18     -0.295563  2 F  pz                14     -0.233792  2 F  pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.639903D-01
-              MO Center=  3.1D-01, -1.7D+00,  1.6D-01, r^2= 1.3D+00
+ Vector   17  Occ=2.000000D+00  E=-3.441735D-01
+              MO Center=  1.6D-01,  2.5D+00,  9.5D-01, r^2= 4.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.568862  6 Cl px                31      0.539731  6 Cl px         
-    27     -0.258207  6 Cl px         
+    18      0.478085  2 F  pz                14      0.373352  2 F  pz         
+    16      0.304584  2 F  px                17     -0.299561  2 F  py         
+    13     -0.244710  2 F  py                12      0.239686  2 F  px         
+    20      0.171372  3 H  s          
 
- Vector   18  Occ=2.000000D+00  E=-3.590535D-01
-              MO Center=  3.0D-01, -1.6D+00,  1.7D-01, r^2= 1.7D+00
+ Vector   18  Occ=2.000000D+00  E=-3.175938D-01
+              MO Center=  1.4D-01,  2.2D+00,  8.0D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.574232  6 Cl py                32      0.547374  6 Cl py         
-    28     -0.261374  6 Cl py         
+    17      0.494493  2 F  py                13      0.406770  2 F  py         
+     6      0.377659  1 C  s                 20     -0.334326  3 H  s          
+    18      0.290404  2 F  pz                14      0.237898  2 F  pz         
+     9      0.198290  1 C  pz                 8      0.160815  1 C  py         
 
- Vector   19  Occ=0.000000D+00  E= 2.476999D-01
-              MO Center= -1.9D-01,  1.4D+00, -4.8D-02, r^2= 1.8D+00
+ Vector   19  Occ=0.000000D+00  E= 2.760623D-01
+              MO Center= -1.2D-02, -1.2D-01, -6.6D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.729532  1 C  py                20      0.505234  3 H  s          
-    17      0.427175  2 F  py                15     -0.405084  2 F  s          
-     4      0.370428  1 C  py                 9     -0.300263  1 C  pz         
-     7     -0.263463  1 C  px                13      0.255202  2 F  py         
-    18      0.160662  2 F  pz         
+     6      1.710139  1 C  s                  8     -1.091273  1 C  py         
+    34     -1.093925  6 Cl s                 36     -1.046715  6 Cl py         
+    37      0.560607  6 Cl pz                35      0.427112  6 Cl px         
+    24     -0.403582  5 H  s                 22     -0.385314  4 H  s          
+     9      0.332624  1 C  pz                 7      0.323384  1 C  px         
 
- Vector   20  Occ=0.000000D+00  E= 3.089364D-01
-              MO Center= -2.7D-01,  7.3D-01, -3.3D-01, r^2= 3.1D+00
+ Vector   20  Occ=0.000000D+00  E= 3.264841D-01
+              MO Center= -2.5D-01,  4.1D-01, -7.9D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.216333  1 C  s                 24     -1.242600  5 H  s          
-    22     -1.233808  4 H  s                 20     -0.811560  3 H  s          
-     8     -0.499183  1 C  py                 9     -0.202482  1 C  pz         
-     1     -0.160789  1 C  s          
+     6      1.813606  1 C  s                 22     -1.524547  4 H  s          
+    24     -1.212976  5 H  s                  9     -0.845707  1 C  pz         
+     7     -0.348431  1 C  px                30      0.264588  6 Cl s          
+    36      0.206599  6 Cl py                 5     -0.185677  1 C  pz         
 
- Vector   21  Occ=0.000000D+00  E= 3.579792D-01
-              MO Center= -3.8D-01,  7.4D-01, -5.0D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.696204D-01
+              MO Center= -6.6D-01,  3.4D-01, -6.8D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.473327  5 H  s                 22      1.451153  4 H  s          
-     7     -1.192203  1 C  px                 9      0.636215  1 C  pz         
-     3     -0.279142  1 C  px                 8     -0.161549  1 C  py         
-     5      0.151710  1 C  pz         
+    24      1.993326  5 H  s                 22     -1.543912  4 H  s          
+     7      1.478283  1 C  px                 9     -0.841156  1 C  pz         
+     6     -0.421110  1 C  s                  3      0.234967  1 C  px         
+     8      0.153924  1 C  py         
 
- Vector   22  Occ=0.000000D+00  E= 3.795413D-01
-              MO Center=  2.7D-01,  9.7D-01,  5.8D-01, r^2= 2.4D+00
+ Vector   22  Occ=0.000000D+00  E= 5.519382D-01
+              MO Center=  1.0D-01,  7.4D-01,  2.9D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.092030  3 H  s                  9     -1.322183  1 C  pz         
-    22     -0.730263  4 H  s                  6     -0.673169  1 C  s          
-     7     -0.657189  1 C  px                24     -0.607265  5 H  s          
-     8     -0.366124  1 C  py                 5     -0.241716  1 C  pz         
-    15      0.199093  2 F  s                 17     -0.195143  2 F  py         
+    20      3.254474  3 H  s                  6     -2.089267  1 C  s          
+     9     -1.443956  1 C  pz                 8     -1.183674  1 C  py         
+     7     -0.758191  1 C  px                34      0.615022  6 Cl s          
+    30     -0.548808  6 Cl s                 24     -0.470802  5 H  s          
+    15     -0.465883  2 F  s                 36      0.389850  6 Cl py         
 
- Vector   23  Occ=0.000000D+00  E= 7.396595D-01
-              MO Center=  3.0D-01, -1.7D+00,  1.5D-01, r^2= 2.5D+00
+ Vector   23  Occ=0.000000D+00  E= 7.586492D-01
+              MO Center=  4.5D-01, -1.2D+00,  4.5D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.746632  6 Cl s                 34     -1.600139  6 Cl s          
-    26     -0.419374  6 Cl s                  6     -0.347040  1 C  s          
-     4     -0.243847  1 C  py                32     -0.193268  6 Cl py         
-    36      0.191525  6 Cl py                 8      0.180917  1 C  py         
-    20      0.160251  3 H  s          
+    34     -1.518243  6 Cl s                 30      1.394580  6 Cl s          
+    32     -0.719113  6 Cl py                20      0.574187  3 H  s          
+    36      0.524908  6 Cl py                 8     -0.508171  1 C  py         
+     6     -0.499230  1 C  s                 26     -0.309363  6 Cl s          
+    31      0.252075  6 Cl px                33      0.232246  6 Cl pz         
 
- Vector   24  Occ=0.000000D+00  E= 8.642411D-01
-              MO Center=  1.9D-01, -1.2D+00,  1.3D-01, r^2= 3.1D+00
+ Vector   24  Occ=0.000000D+00  E= 8.228108D-01
+              MO Center=  1.9D-01, -8.0D-01,  1.3D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.028279  6 Cl pz                37     -0.945222  6 Cl pz         
-     9     -0.642205  1 C  pz                31     -0.470776  6 Cl px         
-    35      0.432312  6 Cl px                29     -0.299263  6 Cl pz         
-    21     -0.291704  4 H  s                  5      0.225878  1 C  pz         
-    22     -0.191360  4 H  s                  7      0.181595  1 C  px         
+    37     -1.024970  6 Cl pz                33      1.007257  6 Cl pz         
+    35     -0.504341  6 Cl px                31      0.476551  6 Cl px         
+    34      0.452774  6 Cl s                  9     -0.347575  1 C  pz         
+    32      0.343827  6 Cl py                 6     -0.326970  1 C  s          
+    30     -0.298407  6 Cl s                 29     -0.285600  6 Cl pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.660593D-01
-              MO Center=  2.4D-01, -1.2D+00,  6.6D-02, r^2= 3.1D+00
+ Vector   25  Occ=0.000000D+00  E= 8.283818D-01
+              MO Center=  3.5D-01, -8.8D-01,  3.8D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.009380  6 Cl px                35     -0.929766  6 Cl px         
-     7     -0.598734  1 C  px                33      0.441520  6 Cl pz         
-    37     -0.407109  6 Cl pz                 9     -0.379081  1 C  pz         
-    27     -0.293604  6 Cl px                23     -0.259141  5 H  s          
-    20      0.252346  3 H  s                 32      0.236765  6 Cl py         
+    31      1.064368  6 Cl px                35     -1.066010  6 Cl px         
+    37      0.621092  6 Cl pz                33     -0.594518  6 Cl pz         
+    27     -0.302381  6 Cl px                24     -0.250437  5 H  s          
+    22      0.207453  4 H  s                 36     -0.204873  6 Cl py         
+    32      0.200042  6 Cl py                29      0.168506  6 Cl pz         
 
- Vector   26  Occ=0.000000D+00  E= 8.951112D-01
-              MO Center=  2.1D-01, -1.1D+00,  1.1D-01, r^2= 3.0D+00
+ Vector   26  Occ=0.000000D+00  E= 8.651688D-01
+              MO Center= -1.8D-01, -8.9D-02, -2.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.063045  6 Cl py                36     -0.952124  6 Cl py         
-     4     -0.412218  1 C  py                28     -0.310319  6 Cl py         
-     8      0.306497  1 C  py                 6     -0.301751  1 C  s          
-    31     -0.251076  6 Cl px                35      0.228717  6 Cl px         
-    19      0.169718  3 H  s          
+    34      1.483979  6 Cl s                 30     -1.031018  6 Cl s          
+    36      0.931594  6 Cl py                 8      0.918754  1 C  py         
+    20     -0.920079  3 H  s                 35     -0.637957  6 Cl px         
+     7      0.611433  1 C  px                37     -0.593594  6 Cl pz         
+     9      0.577235  1 C  pz                32     -0.575186  6 Cl py         
 
- Vector   27  Occ=0.000000D+00  E= 9.446802D-01
-              MO Center= -1.6D-01,  5.6D-01, -1.9D-01, r^2= 3.3D+00
+ Vector   27  Occ=0.000000D+00  E= 9.163209D-01
+              MO Center=  1.9D-01,  4.2D-01,  2.4D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.210415  1 C  pz                 7      0.716026  1 C  px         
-     5     -0.610154  1 C  pz                37     -0.457047  6 Cl pz         
-    33      0.454207  6 Cl pz                19     -0.447410  3 H  s          
-     3     -0.385183  1 C  px                23      0.277897  5 H  s          
-    21      0.254275  4 H  s                 35     -0.245204  6 Cl px         
+    34     -1.199670  6 Cl s                 20      1.188401  3 H  s          
+    36     -1.127697  6 Cl py                30      0.820291  6 Cl s          
+    32      0.595783  6 Cl py                 7      0.511987  1 C  px         
+     4     -0.415768  1 C  py                 9      0.393103  1 C  pz         
+    19     -0.394567  3 H  s                  5     -0.277327  1 C  pz         
 
- Vector   28  Occ=0.000000D+00  E= 9.567876D-01
-              MO Center= -5.9D-02,  7.2D-01,  3.1D-02, r^2= 3.1D+00
+ Vector   28  Occ=0.000000D+00  E= 9.663173D-01
+              MO Center= -2.0D-01,  6.5D-01, -1.6D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.071118  1 C  px                 9     -0.674057  1 C  pz         
-     3     -0.610569  1 C  px                21     -0.461246  4 H  s          
-    23      0.441771  5 H  s                 35     -0.431739  6 Cl px         
-    31      0.421560  6 Cl px                 5      0.377163  1 C  pz         
-    37      0.272895  6 Cl pz                33     -0.267608  6 Cl pz         
+     7      1.306782  1 C  px                 9     -1.243373  1 C  pz         
+    21     -0.601762  4 H  s                  5      0.542538  1 C  pz         
+     3     -0.498262  1 C  px                23      0.419245  5 H  s          
+    24      0.415743  5 H  s                 37      0.313215  6 Cl pz         
+    22     -0.305768  4 H  s                 35     -0.220823  6 Cl px         
 
 
  center of mass
  --------------
- x =   0.14197837 y =   0.15773266 z =   0.27689872
+ x =   0.28967958 y =   0.72518210 z =   0.69803211
 
  moments of inertia (a.u.)
  ------------------
-         922.508835330470         107.294230190197          -0.702946107008
-         107.294230190197          30.267376978968         -14.344214489320
-          -0.702946107008         -14.344214489320         931.327895692003
+         561.555663741244          27.600552172390         -14.972132334076
+          27.600552172390          72.993174478309         -79.487743857406
+         -14.972132334076         -79.487743857406         522.790748510090
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.28   1.99  0.39  1.50  1.07  1.33
-    2 F    9     9.47   1.98  0.44  2.43  1.55  3.06
-    3 H    1     0.74   0.52  0.22
-    4 H    1     0.77   0.48  0.29
-    5 H    1     0.77   0.47  0.29
-    6 Cl  17    17.97   2.00  1.96  5.91  1.04  2.94  1.00  3.13
+    1 C    6     6.93   1.99  0.38  1.78  1.27  1.51
+    2 F    9     9.83   1.98  0.42  2.48  1.57  3.38
+    3 H    1     0.60   0.54  0.07
+    4 H    1     0.76   0.49  0.26
+    5 H    1     0.75   0.52  0.22
+    6 Cl  17    17.13   2.00  1.96  5.91  1.11  3.08  0.86  2.22
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -70090,19 +62215,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.562672      0.000000      4.362763
-     1   0 1 0      1.745751      0.000000      6.809078
-     1   0 0 1     -0.641876      0.000000      8.800567
+     1   1 0 0     -0.640501      0.000000      8.697220
+     1   0 1 0     -3.216339      0.000000     25.245455
+     1   0 0 1     -1.997949      0.000000     21.663092
 
-     2   2 0 0    -20.354208      0.000000     13.051489
-     2   1 1 0      2.609066      0.000000    -51.256442
-     2   1 0 1     -0.039095      0.000000      1.764568
-     2   0 2 0    -41.189318      0.000000    442.607444
-     2   0 1 1     -0.289824      0.000000      7.445471
-     2   0 0 2    -20.127641      0.000000     10.623357
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -19.215235      0.000000     13.911170
+     2   1 1 0     -0.699390      0.000000     -7.201654
+     2   1 0 1     -1.059966      0.000000     13.957212
+     2   0 2 0    -40.480175      0.000000    261.217544
+     2   0 1 1     -6.891565      0.000000     52.689228
+     2   0 0 2    -22.228795      0.000000     45.870974
 
                               NWChem Gradients Module
                               -----------------------
@@ -70119,42 +62241,67 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.323854   2.071533  -0.175850    0.011963  -0.053268  -0.001873
-   2 F      -0.317458   5.032789   0.593194    0.019170   0.042584   0.044518
-   3 H       0.658745   1.883723   1.461663   -0.025769   0.042789  -0.033187
-   4 H       0.693108   1.574514  -1.881510   -0.000142  -0.020957  -0.004999
-   5 H      -2.175750   1.173140  -0.202208   -0.003977  -0.021812  -0.004885
-   6 Cl      0.587465  -3.267447   0.302293   -0.001244   0.010665   0.000426
+   1 C      -0.461891   1.025410  -0.653079    0.041103   0.130152   0.186410
+   2 F       0.308689   4.768478   1.800812   -0.005360  -0.027630  -0.019615
+   3 H       0.050604   2.115200   0.470892   -0.072374  -0.216904  -0.159481
+   4 H       0.515327   0.954641  -2.349422    0.007606  -0.024533   0.040323
+   5 H      -2.269470   0.612322  -0.503721    0.095377  -0.014274   0.026069
+   6 Cl      0.611406  -1.617969   0.691559   -0.066352   0.153188  -0.073706
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
- neb: finished bead                     3
- neb: final energy  -595.71912331770659     
- neb: running bead                     4
+ string: finished bead   2 energy=       -595.535407
+ string: running bead                     3
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.46774356    1.06290718   -0.67714382     2.000
+     2   -0.03389635    3.89302336    1.25764299     1.720
+     3    0.05222127    1.79130229    0.33600982     1.300
+     4    0.52956011    0.94925455   -2.28929462     1.300
+     5   -2.08433958    0.65553809   -0.21926517     1.300
+     6    0.37443572   -1.04758638    0.44661799     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     15,     0 )       0
+    2 (     24,     0 )       0
+    3 (      0,     0 )       0
+    4 (     13,     0 )       0
+    5 (     11,     0 )       0
+    6 (     22,     0 )       0
+ number of -cosmo- surface points =       85
+ molecular surface =     84.804 angstrom**2
+ molecular volume  =     52.717 angstrom**3
+ G(cav/disp)       =      1.284 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -70163,474 +62310,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.35551958    1.84175194   -0.27293639     2.000
-     2   -0.16784670    5.15298368    0.88123258     1.720
-     3    0.58011094    2.00246499    1.36278735     1.300
-     4    0.67228313    1.48281819   -1.98548006     1.300
-     5   -2.23556064    1.07951330   -0.29551344     1.300
-     6    0.62878937   -3.09128067    0.40749091     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   176 )     176
-    2 (     24,   404 )     404
-    3 (      8,    93 )      93
-    4 (     11,   146 )     146
-    5 (     14,   140 )     140
-    6 (     28,   486 )     486
- number of -cosmo- surface points =      103
- molecular surface =     89.970 angstrom**2
- molecular volume  =     55.523 angstrom**3
- G(cav/disp)       =      1.310 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     156.1s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     156.1s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.919D+04 #integrals = 1.734D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6685257427  1.84D-04  5.65D-05    153.2
-                 2     -595.6685256328  6.84D-06  3.04D-06    153.3
-                 3     -595.6685257438  1.18D-06  4.47D-07    153.4
-                 4     -595.6685257018  1.38D-06  6.03D-07    153.6
-                 5     -595.6685256107  6.70D-07  2.70D-07    153.6
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6685256107
- (electrostatic) solvation energy =       595.6685256107 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.668525610655
-      One-electron energy =  -1000.744842188914
-      Two-electron energy =    318.210913560041
- Nuclear repulsion energy =     80.345146991290
-             COSMO energy =      6.520256026929
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9813
-    2  -26.0002
-    3  -11.2432
-    4  -10.3704
-    5   -7.8333
-    6   -7.8329
-    7   -7.8329
-    8   -1.3913
-    9   -0.9698
-   10   -0.9286
-   11   -0.6452
-   12   -0.6066
-   13   -0.4853
-   14   -0.4852
-   15   -0.4574
-   16   -0.3698
-   17   -0.3694
-   18   -0.3586
-   19    0.1689
-   20    0.3051
-   21    0.3537
-   22    0.3800
-   23    0.7405
-   24    0.8514
-   25    0.8550
-   26    0.9178
-   27    0.9422
-   28    0.9467
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.391306D+00
-              MO Center= -8.9D-02,  2.7D+00,  4.5D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.802665  2 F  s                 10     -0.250638  2 F  s          
-    11      0.237545  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.697670D-01
-              MO Center=  9.5D-02, -4.1D-01,  5.9D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.403304  6 Cl s                  6      0.395002  1 C  s          
-    34      0.389844  6 Cl s                 26     -0.333712  6 Cl s          
-     2      0.153912  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.286350D-01
-              MO Center=  7.4D-02, -2.7D-01,  5.0D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.444158  1 C  s                 34     -0.409346  6 Cl s          
-    30     -0.381579  6 Cl s                 26      0.324536  6 Cl s          
-     2      0.170785  1 C  s                  1     -0.155206  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.451911D-01
-              MO Center= -1.2D-01,  1.2D+00,  3.2D-02, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.331697  1 C  pz                19      0.239088  3 H  s          
-     9      0.237248  1 C  pz                 3      0.183854  1 C  px         
-    17     -0.167490  2 F  py         
-
- Vector   12  Occ=2.000000D+00  E=-6.066372D-01
-              MO Center= -2.7D-01,  9.5D-01, -2.9D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.335647  1 C  px                 7      0.265497  1 C  px         
-    21      0.221308  4 H  s                 23     -0.219594  5 H  s          
-     5     -0.197075  1 C  pz                22      0.159049  4 H  s          
-    24     -0.157403  5 H  s                  9     -0.155941  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.853026D-01
-              MO Center= -9.5D-02,  2.5D+00,  4.2D-01, r^2= 9.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.466852  2 F  pz                14      0.396089  2 F  pz         
-    16      0.355587  2 F  px                12      0.301662  2 F  px         
-     6     -0.154997  1 C  s          
-
- Vector   14  Occ=2.000000D+00  E=-4.851756D-01
-              MO Center= -1.0D-01,  2.6D+00,  4.0D-01, r^2= 8.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.480336  2 F  px                12      0.407071  2 F  px         
-    18     -0.361596  2 F  pz                14     -0.306511  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.573552D-01
-              MO Center= -4.7D-02,  1.9D+00,  3.3D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.491683  2 F  py                13      0.408675  2 F  py         
-     8     -0.193289  1 C  py                32      0.162203  6 Cl py         
-
- Vector   16  Occ=2.000000D+00  E=-3.698447D-01
-              MO Center=  3.3D-01, -1.6D+00,  2.2D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.542269  6 Cl pz                33      0.518235  6 Cl pz         
-    29     -0.247538  6 Cl pz                35      0.203711  6 Cl px         
-    31      0.194497  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.694029D-01
-              MO Center=  3.3D-01, -1.6D+00,  2.1D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.538426  6 Cl px                31      0.515320  6 Cl px         
-    27     -0.246042  6 Cl px                37     -0.204205  6 Cl pz         
-    33     -0.195445  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.585956D-01
-              MO Center=  2.9D-01, -1.1D+00,  2.5D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.556075  6 Cl py                32      0.521079  6 Cl py         
-    28     -0.249216  6 Cl py                17     -0.210131  2 F  py         
-    13     -0.166821  2 F  py         
-
- Vector   19  Occ=0.000000D+00  E= 1.688750D-01
-              MO Center= -1.9D-01,  1.3D+00, -7.5D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.655979  1 C  py                 4      0.415771  1 C  py         
-    17      0.346505  2 F  py                15     -0.250443  2 F  s          
-    13      0.226743  2 F  py                 6      0.180733  1 C  s          
-     7     -0.176603  1 C  px                18      0.174403  2 F  pz         
-    36      0.163207  6 Cl py                 9     -0.155996  1 C  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.050967D-01
-              MO Center= -3.1D-01,  6.9D-01, -4.5D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.188099  1 C  s                 22     -1.279106  4 H  s          
-    24     -1.258029  5 H  s                 20     -0.679439  3 H  s          
-     8     -0.408013  1 C  py                 9     -0.276786  1 C  pz         
-     1     -0.155986  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.536985D-01
-              MO Center= -4.1D-01,  6.8D-01, -5.8D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.507203  4 H  s                 24     -1.508001  5 H  s          
-     7     -1.194681  1 C  px                 9      0.715656  1 C  pz         
-     3     -0.267514  1 C  px                 8     -0.162103  1 C  py         
-     5      0.159162  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.799761D-01
-              MO Center=  2.6D-01,  1.0D+00,  6.4D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.280026  3 H  s                  9     -1.342633  1 C  pz         
-     7     -0.760129  1 C  px                 6     -0.750697  1 C  s          
-    24     -0.669517  5 H  s                 22     -0.622964  4 H  s          
-     8     -0.345334  1 C  py                 5     -0.217288  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.405176D-01
-              MO Center=  3.6D-01, -1.7D+00,  2.3D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.751608  6 Cl s                 34     -1.604900  6 Cl s          
-    26     -0.420010  6 Cl s                  6     -0.308266  1 C  s          
-    32     -0.253191  6 Cl py                36      0.245603  6 Cl py         
-     4     -0.188305  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.513981D-01
-              MO Center=  1.2D-01, -9.4D-01,  6.4D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.026268  6 Cl pz                37     -0.929124  6 Cl pz         
-     9     -0.855283  1 C  pz                 5      0.326661  1 C  pz         
-    19      0.306604  3 H  s                 20      0.304590  3 H  s          
-    29     -0.299651  6 Cl pz                21     -0.240489  4 H  s          
-     7     -0.219881  1 C  px                32      0.206114  6 Cl py         
-
- Vector   25  Occ=0.000000D+00  E= 8.549995D-01
-              MO Center=  2.6D-01, -9.9D-01,  1.4D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.041610  6 Cl px                35     -0.946545  6 Cl px         
-     7     -0.711597  1 C  px                23     -0.308034  5 H  s          
-    27     -0.303823  6 Cl px                 3      0.293258  1 C  px         
-    33     -0.228023  6 Cl pz                21      0.215518  4 H  s          
-    24     -0.207845  5 H  s                 37      0.207164  6 Cl pz         
-
- Vector   26  Occ=0.000000D+00  E= 9.178339D-01
-              MO Center=  2.4D-01, -1.2D+00,  1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.077955  6 Cl py                36     -1.006502  6 Cl py         
-    28     -0.311496  6 Cl py                31     -0.304742  6 Cl px         
-    35      0.289371  6 Cl px                 6     -0.265760  1 C  s          
-    33     -0.264671  6 Cl pz                37      0.253384  6 Cl pz         
-     4     -0.241575  1 C  py                19      0.236661  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.422308D-01
-              MO Center= -1.0D-01,  2.5D-01, -2.2D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.048864  1 C  pz                 7      0.851443  1 C  px         
-     5     -0.523455  1 C  pz                37     -0.468475  6 Cl pz         
-     3     -0.455751  1 C  px                33      0.457011  6 Cl pz         
-    36     -0.378985  6 Cl py                19     -0.364492  3 H  s          
-    32      0.352686  6 Cl py                23      0.350017  5 H  s          
-
- Vector   28  Occ=0.000000D+00  E= 9.467343D-01
-              MO Center= -6.2D-02,  4.3D-01,  5.0D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.948496  1 C  px                 9     -0.829922  1 C  pz         
-     3     -0.522928  1 C  px                35     -0.489114  6 Cl px         
-    31      0.468787  6 Cl px                21     -0.464809  4 H  s          
-     5      0.447204  1 C  pz                37      0.410818  6 Cl pz         
-    33     -0.397121  6 Cl pz                23      0.366959  5 H  s          
-
-
- center of mass
- --------------
- x =   0.19628910 y =   0.23918367 z =   0.38832567
-
- moments of inertia (a.u.)
- ------------------
-         899.804578432628          95.756325196291          -2.172803054427
-          95.756325196291          36.034340173050         -29.243656183500
-          -2.172803054427         -29.243656183500         901.872516282477
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.34   1.99  0.42  1.46  1.10  1.38
-    2 F    9     9.55   1.98  0.44  2.43  1.56  3.13
-    3 H    1     0.70   0.51  0.19
-    4 H    1     0.74   0.48  0.26
-    5 H    1     0.74   0.48  0.26
-    6 Cl  17    17.94   2.00  1.96  5.91  1.05  2.94  0.99  3.10
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.686291      0.000000      6.062515
-     1   0 1 0      0.946597      0.000000      9.440390
-     1   0 0 1     -1.033455      0.000000     12.302614
-
-     2   2 0 0    -20.082378      0.000000     13.519535
-     2   1 1 0      2.368730      0.000000    -45.011662
-     2   1 0 1     -0.122529      0.000000      3.723240
-     2   0 2 0    -43.197747      0.000000    429.157709
-     2   0 1 1     -1.255443      0.000000     15.904155
-     2   0 0 2    -20.208204      0.000000     16.145582
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.355520   1.841752  -0.272936    0.009970  -0.041314   0.008436
-   2 F      -0.167847   5.152984   0.881233    0.019961   0.035238   0.042791
-   3 H       0.580111   2.002465   1.362787   -0.031008   0.033495  -0.045678
-   4 H       0.672283   1.482818  -1.985480   -0.001015  -0.019811  -0.001659
-   5 H      -2.235561   1.079513  -0.295513    0.003429  -0.019006  -0.004436
-   6 Cl      0.628789  -3.091281   0.407491   -0.001337   0.011397   0.000546
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     4
- neb: final energy  -595.66852561065457     
- neb: running bead                     5
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.36355358    1.58261951   -0.34572688     2.000
-     2   -0.02758176    5.27733269    1.15248601     1.720
-     3    0.49065270    2.14784215    1.25000482     1.300
-     4    0.64785677    1.39517104   -2.07318467     1.300
-     5   -2.28372550    0.99409381   -0.37630224     1.300
-     6    0.65860788   -2.92880776    0.49030392     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   178 )     178
-    2 (     26,   424 )     424
-    3 (      8,    78 )      78
-    4 (     12,   152 )     152
-    5 (     14,   141 )     141
-    6 (     28,   481 )     481
- number of -cosmo- surface points =      110
- molecular surface =     90.610 angstrom**2
- molecular volume  =     55.897 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -70688,16194 +62367,31 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.901D+04 #integrals = 1.760D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6369689389  2.43D-04  8.05D-05    154.2
-                 2     -595.6369688151  5.14D-06  2.73D-06    154.3
-                 3     -595.6369688346  6.86D-07  2.89D-07    154.4
+                 1     -594.9062156635  1.86D-01  5.76D-02    157.1
+                 2     -594.9075185406  8.45D-03  1.96D-03    157.2
+                 3     -594.9075272409  2.92D-04  1.31D-04    157.4
+                 4     -594.9075272584  3.46D-05  1.85D-05    157.6
+                 5     -594.9075272546  4.45D-06  2.47D-06    157.7
+                 6     -594.9075272588  5.88D-07  3.11D-07    157.9
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6369688346
- (electrostatic) solvation energy =       595.6369688346 (******** kcal/mol)
+                 sol phase energy =      -594.9075272588
+ (electrostatic) solvation energy =       594.9075272588 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.636968834554
-      One-electron energy =  -1000.602815287190
-      Two-electron energy =    318.286416200926
- Nuclear repulsion energy =     80.211789519803
-             COSMO energy =      6.467640731908
-
-        Time for solution =      0.3s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0023
-    2  -25.9083
-    3  -11.2521
-    4  -10.3915
-    5   -7.8546
-    6   -7.8537
-    7   -7.8537
-    8   -1.3179
-    9   -0.9930
-   10   -0.9334
-   11   -0.6486
-   12   -0.6213
-   13   -0.4256
-   14   -0.4215
-   15   -0.4150
-   16   -0.3847
-   17   -0.3843
-   18   -0.3535
-   19    0.1245
-   20    0.3012
-   21    0.3500
-   22    0.4016
-   23    0.7386
-   24    0.8318
-   25    0.8382
-   26    0.9239
-   27    0.9401
-   28    0.9443
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.317898D+00
-              MO Center= -1.5D-02,  2.8D+00,  6.0D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.814475  2 F  s                 10     -0.251567  2 F  s          
-    11      0.233369  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.930419D-01
-              MO Center=  1.2D-01, -5.5D-01,  7.3D-02, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.430180  6 Cl s                 34      0.400379  6 Cl s          
-     6      0.377114  1 C  s                 26     -0.352366  6 Cl s          
-
- Vector   10  Occ=2.000000D+00  E=-9.334067D-01
-              MO Center=  3.5D-02, -1.4D-01,  6.0D-03, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.474617  1 C  s                 34     -0.391832  6 Cl s          
-    30     -0.359049  6 Cl s                 26      0.305671  6 Cl s          
-     2      0.186965  1 C  s                  1     -0.166248  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.486204D-01
-              MO Center= -1.1D-01,  1.0D+00,  4.4D-03, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.345781  1 C  pz                 9      0.253727  1 C  pz         
-    19      0.252926  3 H  s                  3      0.192209  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.212840D-01
-              MO Center= -2.8D-01,  7.5D-01, -3.8D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.349962  1 C  px                 7      0.257455  1 C  px         
-    21      0.233530  4 H  s                 23     -0.229308  5 H  s          
-     5     -0.209478  1 C  pz                22      0.162928  4 H  s          
-    24     -0.159852  5 H  s                  9     -0.154403  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.256058D-01
-              MO Center=  9.8D-02,  8.5D-01,  3.6D-01, r^2= 4.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.333287  6 Cl py                18      0.313209  2 F  pz         
-    36      0.305564  6 Cl py                14      0.257898  2 F  pz         
-    17      0.228391  2 F  py                 8     -0.218975  1 C  py         
-    13      0.187718  2 F  py                28     -0.158177  6 Cl py         
-    16      0.150103  2 F  px         
-
- Vector   14  Occ=2.000000D+00  E=-4.215133D-01
-              MO Center= -1.7D-02,  2.8D+00,  6.0D-01, r^2= 5.6D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.536374  2 F  px                12      0.439992  2 F  px         
-    18     -0.320433  2 F  pz                14     -0.262768  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.149764D-01
-              MO Center=  1.2D-02,  2.3D+00,  5.4D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.380276  2 F  pz                17     -0.342159  2 F  py         
-    14      0.313024  2 F  pz                13     -0.283946  2 F  py         
-    16      0.281326  2 F  px                12      0.231969  2 F  px         
-    20      0.185645  3 H  s                  6     -0.178381  1 C  s          
-    36     -0.161840  6 Cl py                32     -0.154811  6 Cl py         
-
- Vector   16  Occ=2.000000D+00  E=-3.846686D-01
-              MO Center=  3.4D-01, -1.5D+00,  2.6D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.527324  6 Cl pz                33      0.517456  6 Cl pz         
-    29     -0.245734  6 Cl pz                35      0.208128  6 Cl px         
-    31      0.203678  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.842949D-01
-              MO Center=  3.4D-01, -1.5D+00,  2.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.525538  6 Cl px                31      0.516883  6 Cl px         
-    27     -0.245305  6 Cl px                37     -0.214256  6 Cl pz         
-    33     -0.210837  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.534594D-01
-              MO Center=  1.7D-01,  6.0D-01,  4.3D-01, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36     -0.432900  6 Cl py                17      0.413403  2 F  py         
-    32     -0.389621  6 Cl py                13      0.330644  2 F  py         
-    28      0.186673  6 Cl py                18      0.167529  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.245334D-01
-              MO Center= -1.5D-01,  8.7D-01, -9.9D-02, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.688740  1 C  py                 4      0.430687  1 C  py         
-    36      0.276145  6 Cl py                17      0.226564  2 F  py         
-    32      0.181711  6 Cl py                 7     -0.160758  1 C  px         
-    13      0.153945  2 F  py         
-
- Vector   20  Occ=0.000000D+00  E= 3.011552D-01
-              MO Center= -3.9D-01,  6.3D-01, -5.9D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.143877  1 C  s                 22     -1.329988  4 H  s          
-    24     -1.318714  5 H  s                 20     -0.452944  3 H  s          
-     9     -0.419283  1 C  pz                 8     -0.251917  1 C  py         
-     7     -0.201400  1 C  px                 1     -0.154588  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.499535D-01
-              MO Center= -4.3D-01,  6.3D-01, -6.5D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.547434  4 H  s                 24     -1.550176  5 H  s          
-     7     -1.235947  1 C  px                 9      0.728762  1 C  pz         
-     3     -0.262813  1 C  px                 8     -0.165828  1 C  py         
-     5      0.154721  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 4.015788D-01
-              MO Center=  2.7D-01,  1.1D+00,  6.8D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.403633  3 H  s                  9     -1.321491  1 C  pz         
-     6     -0.937913  1 C  s                  7     -0.723494  1 C  px         
-    24     -0.572432  5 H  s                 22     -0.534171  4 H  s          
-     8     -0.470303  1 C  py                 5     -0.201832  1 C  pz         
-    15     -0.175106  2 F  s          
-
- Vector   23  Occ=0.000000D+00  E= 7.385603D-01
-              MO Center=  4.1D-01, -1.8D+00,  3.1D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.743552  6 Cl s                 34     -1.612218  6 Cl s          
-    26     -0.414188  6 Cl s                 32     -0.322270  6 Cl py         
-    36      0.292570  6 Cl py                 6     -0.257604  1 C  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.317960D-01
-              MO Center=  1.4D-01, -8.9D-01,  8.2D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.946540  6 Cl pz                37     -0.840389  6 Cl pz         
-     9     -0.777884  1 C  pz                31      0.330987  6 Cl px         
-     5      0.326031  1 C  pz                19      0.325987  3 H  s          
-     7     -0.298051  1 C  px                32      0.292968  6 Cl py         
-    35     -0.293659  6 Cl px                29     -0.277112  6 Cl pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.381977D-01
-              MO Center=  2.5D-01, -9.0D-01,  1.8D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.974032  6 Cl px                35     -0.872549  6 Cl px         
-     7     -0.682337  1 C  px                33     -0.393973  6 Cl pz         
-    37      0.353950  6 Cl pz                 3      0.299774  1 C  px         
-    23     -0.295386  5 H  s                 27     -0.284567  6 Cl px         
-    21      0.259312  4 H  s                  9      0.252983  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 9.239453D-01
-              MO Center=  1.9D-01, -1.0D+00,  1.1D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36     -1.158535  6 Cl py                32      1.107852  6 Cl py         
-    34     -0.492786  6 Cl s                 30      0.451683  6 Cl s          
-    28     -0.313887  6 Cl py                 8     -0.302400  1 C  py         
-    21      0.298157  4 H  s                 23      0.286194  5 H  s          
-    35      0.260931  6 Cl px                31     -0.253075  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.400876D-01
-              MO Center=  5.2D-02,  2.7D-01,  7.5D-03, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.249778  1 C  px                35     -0.663446  6 Cl px         
-     3     -0.653278  1 C  px                31      0.611482  6 Cl px         
-    23      0.451990  5 H  s                  9     -0.375980  1 C  pz         
-    21     -0.350235  4 H  s                 37      0.209936  6 Cl pz         
-     5      0.200317  1 C  pz                 8      0.201163  1 C  py         
-
- Vector   28  Occ=0.000000D+00  E= 9.443492D-01
-              MO Center= -1.5D-01,  7.3D-02, -1.3D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.308698  1 C  pz                37     -0.700062  6 Cl pz         
-     5     -0.669870  1 C  pz                33      0.653209  6 Cl pz         
-     7      0.404731  1 C  px                19     -0.405956  3 H  s          
-    21      0.291751  4 H  s                 20     -0.242614  3 H  s          
-     3     -0.229155  1 C  px                35     -0.220497  6 Cl px         
-
-
- center of mass
- --------------
- x =   0.24626398 y =   0.31030087 z =   0.48822742
-
- moments of inertia (a.u.)
- ------------------
-         884.769195244901          82.709401240001          -4.032067988624
-          82.709401240001          43.185607018191         -47.729751781233
-          -4.032067988624         -47.729751781233         878.596745971348
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.36   1.99  0.44  1.43  1.12  1.38
-    2 F    9     9.70   1.98  0.43  2.45  1.57  3.26
-    3 H    1     0.66   0.49  0.17
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.71   0.48  0.23
-    6 Cl  17    17.85   2.00  1.96  5.91  1.06  2.94  0.98  3.01
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.782445      0.000000      7.621561
-     1   0 1 0     -0.325311      0.000000     11.739086
-     1   0 0 1     -1.488124      0.000000     15.433697
-
-     2   2 0 0    -19.765018      0.000000     14.049728
-     2   1 1 0      1.725357      0.000000    -37.866656
-     2   1 0 1     -0.240235      0.000000      6.087222
-     2   0 2 0    -46.325392      0.000000    419.052773
-     2   0 1 1     -3.185521      0.000000     26.461729
-     2   0 0 2    -20.534431      0.000000     22.760153
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.363554   1.582620  -0.345727    0.007641   0.011185   0.017061
-   2 F      -0.027582   5.277333   1.152486    0.010882   0.012702   0.022230
-   3 H       0.490653   2.147842   1.250005   -0.025422   0.001005  -0.044146
-   4 H       0.647857   1.395171  -2.073185   -0.001886  -0.014163   0.004657
-   5 H      -2.283726   0.994094  -0.376302    0.008607  -0.013210  -0.001457
-   6 Cl      0.658608  -2.928808   0.490304    0.000178   0.002483   0.001656
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     5
- neb: final energy  -595.63696883455361     
- neb: running bead                     6
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.36655855    1.35082069   -0.40332377     2.000
-     2    0.12114928    5.37350222    1.43221058     1.720
-     3    0.38509987    2.28520414    1.10816394     1.300
-     4    0.61661149    1.29968840   -2.15437617     1.300
-     5   -2.32227260    0.90384333   -0.46253883     1.300
-     6    0.68822703   -2.74480736    0.57744521     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   177 )     177
-    2 (     26,   444 )     444
-    3 (      7,    47 )      47
-    4 (     13,   155 )     155
-    5 (     14,   148 )     148
-    6 (     28,   475 )     475
- number of -cosmo- surface points =      109
- molecular surface =     90.502 angstrom**2
- molecular volume  =     55.871 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     157.9s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     157.9s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 110 long, buffer is 109
-rtdb_seq_get: "cosmo:qrawe" is 110 long, buffer is 109
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.896D+04 #integrals = 1.776D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6348182035  2.85D-04  1.07D-04    155.0
-                 2     -595.6348182297  1.15D-05  6.54D-06    155.1
-                 3     -595.6348184567  1.92D-06  7.86D-07    155.2
-                 4     -595.6348181964  2.13D-06  1.00D-06    155.3
-                 5     -595.6348182787  7.39D-07  5.36D-07    155.3
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6348182787
- (electrostatic) solvation energy =       595.6348182787 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.634818278734
-      One-electron energy =  -1001.802541913591
-      Two-electron energy =    318.908163554743
- Nuclear repulsion energy =     80.837743371187
-             COSMO energy =      6.421816708927
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0320
-    2  -25.8455
-    3  -11.2408
-    4  -10.4216
-    5   -7.8849
-    6   -7.8832
-    7   -7.8832
-    8   -1.2701
-    9   -1.0206
-   10   -0.9298
-   11   -0.6344
-   12   -0.6185
-   13   -0.4306
-   14   -0.4061
-   15   -0.4048
-   16   -0.3752
-   17   -0.3705
-   18   -0.3412
-   19    0.1200
-   20    0.3031
-   21    0.3495
-   22    0.4428
-   23    0.7344
-   24    0.8168
-   25    0.8243
-   26    0.9064
-   27    0.9427
-   28    0.9525
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.270092D+00
-              MO Center=  6.4D-02,  2.8D+00,  7.5D-01, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.820284  2 F  s                 10     -0.251929  2 F  s          
-    11      0.230168  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.020608D+00
-              MO Center=  1.9D-01, -7.9D-01,  1.4D-01, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.478603  6 Cl s                 34      0.429528  6 Cl s          
-    26     -0.388360  6 Cl s                  6      0.329585  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.297681D-01
-              MO Center= -4.0D-02,  1.1D-01, -7.6D-02, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.535554  1 C  s                 34     -0.344612  6 Cl s          
-    30     -0.307129  6 Cl s                 26      0.260878  6 Cl s          
-     2      0.199283  1 C  s                  1     -0.182086  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.343640D-01
-              MO Center= -1.1D-01,  9.1D-01, -2.3D-02, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.338685  1 C  pz                 9      0.263250  1 C  pz         
-    19      0.250402  3 H  s                  3      0.178356  1 C  px         
-     4      0.152999  1 C  py         
-
- Vector   12  Occ=2.000000D+00  E=-6.184605D-01
-              MO Center= -2.9D-01,  6.3D-01, -4.1D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.349129  1 C  px                 7      0.259318  1 C  px         
-    21      0.231304  4 H  s                 23     -0.229304  5 H  s          
-     5     -0.203835  1 C  pz                22      0.164215  4 H  s          
-    24     -0.160456  5 H  s                  9     -0.151316  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.305866D-01
-              MO Center=  2.3D-01, -6.2D-01,  2.6D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.466350  6 Cl py                36      0.434829  6 Cl py         
-    28     -0.221877  6 Cl py                 8     -0.177411  1 C  py         
-    17      0.160186  2 F  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.061274D-01
-              MO Center=  3.6D-01, -1.4D+00,  3.1D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.498268  6 Cl pz                37      0.487102  6 Cl pz         
-    31      0.257396  6 Cl px                35      0.251718  6 Cl px         
-    29     -0.234613  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.048270D-01
-              MO Center=  3.5D-01, -1.4D+00,  3.0D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.502030  6 Cl px                35      0.490738  6 Cl px         
-    33     -0.271010  6 Cl pz                37     -0.264877  6 Cl pz         
-    27     -0.236190  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.752189D-01
-              MO Center=  6.3D-02,  2.8D+00,  7.5D-01, r^2= 4.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.548907  2 F  px                12      0.439883  2 F  px         
-    18     -0.318294  2 F  pz                14     -0.255074  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.705344D-01
-              MO Center=  7.0D-02,  2.7D+00,  7.4D-01, r^2= 8.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.496911  2 F  pz                14      0.396695  2 F  pz         
-    16      0.316469  2 F  px                12      0.254107  2 F  px         
-    20      0.233228  3 H  s                 17     -0.196204  2 F  py         
-     6     -0.178947  1 C  s                 13     -0.166689  2 F  py         
-
- Vector   18  Occ=2.000000D+00  E=-3.412368D-01
-              MO Center=  1.0D-01,  2.1D+00,  6.5D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.534647  2 F  py                13      0.429702  2 F  py         
-    36     -0.250894  6 Cl py                 6      0.219336  1 C  s          
-    32     -0.214870  6 Cl py                18      0.198507  2 F  pz         
-     9      0.157013  1 C  pz                14      0.156606  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.200200D-01
-              MO Center= -9.8D-02,  4.2D-01, -1.1D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.743385  1 C  py                36      0.415830  6 Cl py         
-     4      0.406032  1 C  py                32      0.236115  6 Cl py         
-     6     -0.190008  1 C  s                  7     -0.180962  1 C  px         
-    34      0.167766  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.030544D-01
-              MO Center= -4.1D-01,  5.8D-01, -6.8D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.099471  1 C  s                 22     -1.382661  4 H  s          
-    24     -1.329423  5 H  s                  9     -0.546600  1 C  pz         
-    20     -0.313513  3 H  s                  7     -0.268822  1 C  px         
-     1     -0.150898  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.495009D-01
-              MO Center= -4.8D-01,  5.8D-01, -6.8D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.577957  5 H  s                 22      1.534473  4 H  s          
-     7     -1.261562  1 C  px                 9      0.724761  1 C  pz         
-     3     -0.256820  1 C  px                 8     -0.168338  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.428290D-01
-              MO Center=  2.4D-01,  1.2D+00,  6.4D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.458622  3 H  s                  9     -1.246916  1 C  pz         
-     6     -1.086744  1 C  s                  8     -0.680131  1 C  py         
-     7     -0.644037  1 C  px                24     -0.472048  5 H  s          
-    22     -0.442317  4 H  s                 15     -0.304091  2 F  s          
-    17      0.270496  2 F  py                 5     -0.193000  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.344130D-01
-              MO Center=  4.5D-01, -1.7D+00,  3.8D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.724474  6 Cl s                 34     -1.626163  6 Cl s          
-    26     -0.402868  6 Cl s                 32     -0.392689  6 Cl py         
-    36      0.324375  6 Cl py                 6     -0.219191  1 C  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.167517D-01
-              MO Center=  2.2D-01, -9.4D-01,  1.7D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.932367  6 Cl pz                37     -0.821201  6 Cl pz         
-     9     -0.578124  1 C  pz                32      0.384427  6 Cl py         
-    31      0.380585  6 Cl px                36     -0.361195  6 Cl py         
-    35     -0.331912  6 Cl px                19      0.310029  3 H  s          
-     5      0.279798  1 C  pz                 8     -0.274230  1 C  py         
-
- Vector   25  Occ=0.000000D+00  E= 8.242777D-01
-              MO Center=  2.7D-01, -9.7D-01,  2.2D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.979942  6 Cl px                35     -0.877440  6 Cl px         
-     7     -0.545072  1 C  px                33     -0.465006  6 Cl pz         
-    37      0.418741  6 Cl pz                27     -0.285543  6 Cl px         
-     3      0.260297  1 C  px                23     -0.258820  5 H  s          
-     9      0.255005  1 C  pz                21      0.246581  4 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 9.064405D-01
-              MO Center=  1.4D-01, -7.2D-01,  6.9D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.215839  6 Cl py                32     -1.000877  6 Cl py         
-    34      0.806641  6 Cl s                 30     -0.645302  6 Cl s          
-     8      0.635202  1 C  py                35     -0.346620  6 Cl px         
-     9     -0.295251  1 C  pz                31      0.295011  6 Cl px         
-    21     -0.290280  4 H  s                 37     -0.291525  6 Cl pz         
-
- Vector   27  Occ=0.000000D+00  E= 9.426503D-01
-              MO Center=  1.2D-02,  2.9D-01,  2.4D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.248074  1 C  px                 3     -0.635090  1 C  px         
-    35     -0.615040  6 Cl px                 9     -0.590663  1 C  pz         
-    31      0.515665  6 Cl px                23      0.450471  5 H  s          
-    21     -0.404891  4 H  s                 37      0.305704  6 Cl pz         
-     5      0.301448  1 C  pz                33     -0.258081  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.524906D-01
-              MO Center= -1.3D-01,  6.7D-02, -1.9D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.274170  1 C  pz                 5     -0.661570  1 C  pz         
-    37     -0.664833  6 Cl pz                 7      0.564858  1 C  px         
-    33      0.562608  6 Cl pz                 8      0.433235  1 C  py         
-    19     -0.430975  3 H  s                  3     -0.314590  1 C  px         
-    35     -0.306084  6 Cl px                20     -0.261647  3 H  s          
-
-
- center of mass
- --------------
- x =   0.29914967 y =   0.38902180 z =   0.59488956
-
- moments of inertia (a.u.)
- ------------------
-         865.566135176344          68.081555238974          -6.863799476084
-          68.081555238974          52.545950309100         -67.591589094947
-          -6.863799476084         -67.591589094947         849.516637093241
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.44   1.99  0.43  1.45  1.17  1.41
-    2 F    9     9.80   1.98  0.42  2.47  1.58  3.35
-    3 H    1     0.65   0.46  0.19
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.71   0.48  0.23
-    6 Cl  17    17.68   2.00  1.96  5.91  1.07  2.94  0.95  2.85
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.840471      0.000000      9.270290
-     1   0 1 0     -1.649329      0.000000     14.293455
-     1   0 0 1     -1.867886      0.000000     18.777770
-
-     2   2 0 0    -19.592824      0.000000     14.911907
-     2   1 1 0      0.681178      0.000000    -29.643362
-     2   1 0 1     -0.437986      0.000000      9.377162
-     2   0 2 0    -47.955646      0.000000    406.624761
-     2   0 1 1     -5.398415      0.000000     38.364683
-     2   0 0 2    -21.241414      0.000000     31.188901
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.366559   1.350821  -0.403324   -0.007745   0.054779  -0.011342
-   2 F       0.121149   5.373502   1.432211    0.001544   0.003138   0.004413
-   3 H       0.385100   2.285204   1.108164   -0.014793  -0.025441  -0.032734
-   4 H       0.616611   1.299688  -2.154376   -0.001012  -0.007653   0.006168
-   5 H      -2.322273   0.903843  -0.462539    0.019779  -0.013710   0.030766
-   6 Cl      0.688227  -2.744807   0.577445    0.002227  -0.011113   0.002729
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     6
- neb: final energy  -595.63481827873397     
- neb: running bead                     7
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.38329036    1.18253303   -0.46733207     2.000
-     2    0.28886298    5.45539420    1.74266214     1.720
-     3    0.27141723    2.38643343    0.94382168     1.300
-     4    0.57617095    1.18728673   -2.24216030     1.300
-     5   -2.36094818    0.80047163   -0.56913003     1.300
-     6    0.73004390   -2.54386758    0.68971954     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   177 )     177
-    2 (     28,   464 )     464
-    3 (      5,    25 )      25
-    4 (     14,   158 )     158
-    5 (     14,   152 )     152
-    6 (     27,   461 )     461
- number of -cosmo- surface points =      110
- molecular surface =     90.011 angstrom**2
- molecular volume  =     55.532 angstrom**3
- G(cav/disp)       =      1.310 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     158.9s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     158.9s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.881D+04 #integrals = 1.769D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6424740054  3.08D-04  1.22D-04    155.9
-                 2     -595.6424740786  7.56D-06  5.49D-06    156.0
-                 3     -595.6424740725  1.38D-06  8.87D-07    156.1
-                 4     -595.6424739933  7.45D-07  3.56D-07    156.2
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6424739933
- (electrostatic) solvation energy =       595.6424739933 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.642473993250
-      One-electron energy =  -1003.194438949665
-      Two-electron energy =    319.547207174730
- Nuclear repulsion energy =     81.595190908603
-             COSMO energy =      6.409566873082
-
-        Time for solution =      0.3s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0549
-    2  -25.8213
-    3  -11.2270
-    4  -10.4454
-    5   -7.9089
-    6   -7.9065
-    7   -7.9065
-    8   -1.2489
-    9   -1.0469
-   10   -0.9216
-   11   -0.6178
-   12   -0.6089
-   13   -0.4504
-   14   -0.4217
-   15   -0.4199
-   16   -0.3562
-   17   -0.3543
-   18   -0.3329
-   19    0.1331
-   20    0.3055
-   21    0.3479
-   22    0.4807
-   23    0.7315
-   24    0.8105
-   25    0.8168
-   26    0.8845
-   27    0.9467
-   28    0.9595
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.248940D+00
-              MO Center=  1.5D-01,  2.9D+00,  9.2D-01, r^2= 3.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.822435  2 F  s                 10     -0.252342  2 F  s          
-    11      0.229651  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.046875D+00
-              MO Center=  2.2D-01, -8.2D-01,  1.9D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.498851  6 Cl s                 34      0.430539  6 Cl s          
-    26     -0.401421  6 Cl s                  6      0.313950  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.216315D-01
-              MO Center= -8.0D-02,  1.7D-01, -1.3D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.570186  1 C  s                 34     -0.328098  6 Cl s          
-    30     -0.287445  6 Cl s                 26      0.242016  6 Cl s          
-     2      0.194927  1 C  s                  1     -0.186639  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.178443D-01
-              MO Center= -1.4D-01,  8.2D-01, -4.4D-02, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.309255  1 C  pz                 9      0.256616  1 C  pz         
-    19      0.244591  3 H  s                  4      0.187358  1 C  py         
-     3      0.181021  1 C  px                 8      0.150819  1 C  py         
-
- Vector   12  Occ=2.000000D+00  E=-6.088534D-01
-              MO Center= -2.8D-01,  5.3D-01, -4.5D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.331494  1 C  px                 7      0.253336  1 C  px         
-    21      0.233273  4 H  s                 23     -0.217294  5 H  s          
-     5     -0.215348  1 C  pz                22      0.170795  4 H  s          
-     9     -0.166501  1 C  pz                24     -0.160467  5 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.504478D-01
-              MO Center=  2.5D-01, -7.9D-01,  2.5D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.473850  6 Cl py                36      0.418280  6 Cl py         
-    28     -0.224766  6 Cl py                 8     -0.184277  1 C  py         
-     4     -0.155947  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.216728D-01
-              MO Center=  3.7D-01, -1.2D+00,  3.7D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.487547  6 Cl pz                37      0.460823  6 Cl pz         
-    31      0.267982  6 Cl px                35      0.253485  6 Cl px         
-    29     -0.227886  6 Cl pz                32      0.156632  6 Cl py         
-
- Vector   15  Occ=2.000000D+00  E=-4.198581D-01
-              MO Center=  3.6D-01, -1.3D+00,  3.4D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.499235  6 Cl px                35      0.472320  6 Cl px         
-    33     -0.292365  6 Cl pz                37     -0.276416  6 Cl pz         
-    27     -0.233118  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.561644D-01
-              MO Center=  1.5D-01,  2.9D+00,  9.2D-01, r^2= 4.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.563897  2 F  px                12      0.448433  2 F  px         
-    18     -0.300692  2 F  pz                14     -0.239297  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.543287D-01
-              MO Center=  1.5D-01,  2.8D+00,  9.2D-01, r^2= 5.7D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.530086  2 F  pz                14      0.419042  2 F  pz         
-    16      0.305845  2 F  px                12      0.242783  2 F  px         
-    17     -0.180356  2 F  py                13     -0.150894  2 F  py         
-
- Vector   18  Occ=2.000000D+00  E=-3.328798D-01
-              MO Center=  1.5D-01,  2.5D+00,  8.2D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.552848  2 F  py                13      0.449870  2 F  py         
-     6      0.296052  1 C  s                 20     -0.264416  3 H  s          
-     9      0.194452  1 C  pz                18      0.189081  2 F  pz         
-    14      0.152904  2 F  pz                36     -0.150211  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 1.330968D-01
-              MO Center= -5.0D-02,  1.3D-01, -8.5D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.780281  1 C  py                36      0.536517  6 Cl py         
-     6     -0.402917  1 C  s                  4      0.364749  1 C  py         
-    34      0.275816  6 Cl s                 32      0.265483  6 Cl py         
-     7     -0.215495  1 C  px                 9     -0.202346  1 C  pz         
-    37     -0.162560  6 Cl pz                35     -0.156969  6 Cl px         
-
- Vector   20  Occ=0.000000D+00  E= 3.054611D-01
-              MO Center= -4.8D-01,  5.2D-01, -7.2D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.043855  1 C  s                 24     -1.384504  5 H  s          
-    22     -1.357342  4 H  s                  9     -0.619770  1 C  pz         
-     7     -0.357690  1 C  px                20     -0.219049  3 H  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.479484D-01
-              MO Center= -4.5D-01,  5.2D-01, -7.4D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.551299  4 H  s                 24     -1.525128  5 H  s          
-     7     -1.255700  1 C  px                 9      0.728745  1 C  pz         
-     3     -0.251315  1 C  px                 8     -0.162827  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.807117D-01
-              MO Center=  1.7D-01,  1.2D+00,  5.4D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.420427  3 H  s                  6     -1.140236  1 C  s          
-     9     -1.139964  1 C  pz                 8     -0.846376  1 C  py         
-     7     -0.550659  1 C  px                24     -0.385131  5 H  s          
-    22     -0.364298  4 H  s                 15     -0.348253  2 F  s          
-    17      0.327035  2 F  py                 5     -0.187434  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.315408D-01
-              MO Center=  4.9D-01, -1.7D+00,  4.7D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.705622  6 Cl s                 34     -1.647816  6 Cl s          
-    32     -0.434853  6 Cl py                26     -0.391669  6 Cl s          
-    36      0.325653  6 Cl py                 6     -0.198853  1 C  s          
-     8     -0.158699  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.104534D-01
-              MO Center=  2.8D-01, -9.7D-01,  2.7D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.918945  6 Cl pz                37     -0.811074  6 Cl pz         
-    32      0.490819  6 Cl py                36     -0.481013  6 Cl py         
-    31      0.400375  6 Cl px                 9     -0.395499  1 C  pz         
-    35     -0.346915  6 Cl px                 8     -0.286914  1 C  py         
-    19      0.284256  3 H  s                 29     -0.267461  6 Cl pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.168301D-01
-              MO Center=  3.1D-01, -1.0D+00,  2.8D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.997310  6 Cl px                35     -0.902353  6 Cl px         
-    33     -0.512918  6 Cl pz                37      0.466633  6 Cl pz         
-     7     -0.405824  1 C  px                27     -0.289314  6 Cl px         
-    23     -0.228787  5 H  s                 21      0.223258  4 H  s          
-     3      0.216379  1 C  px                 9      0.209609  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.845396D-01
-              MO Center=  1.4D-01, -6.3D-01,  9.1D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.240178  6 Cl py                34      1.051827  6 Cl s          
-    32     -0.896666  6 Cl py                 8      0.846843  1 C  py         
-    30     -0.761064  6 Cl s                 37     -0.486219  6 Cl pz         
-    35     -0.440518  6 Cl px                33      0.379167  6 Cl pz         
-     4     -0.338147  1 C  py                31      0.337063  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.467209D-01
-              MO Center= -2.9D-02,  3.3D-01, -5.7D-03, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.249574  1 C  px                 9     -0.673132  1 C  pz         
-     3     -0.639555  1 C  px                35     -0.582319  6 Cl px         
-    23      0.458138  5 H  s                 21     -0.441901  4 H  s          
-    31      0.437536  6 Cl px                 5      0.346248  1 C  pz         
-    37      0.321984  6 Cl pz                33     -0.244403  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.595272D-01
-              MO Center= -1.5D-01,  1.3D-01, -2.5D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.268681  1 C  pz                 5     -0.667028  1 C  pz         
-     7      0.626831  1 C  px                37     -0.586214  6 Cl pz         
-     8      0.545633  1 C  py                33      0.441118  6 Cl pz         
-    19     -0.431214  3 H  s                  3     -0.342752  1 C  px         
-    35     -0.281783  6 Cl px                21      0.275671  4 H  s          
-
-
- center of mass
- --------------
- x =   0.36080275 y =   0.48247723 z =   0.72091466
-
- moments of inertia (a.u.)
- ------------------
-         847.623647546703          53.014355156381         -11.686170415592
-          53.014355156381          66.417472658512         -87.760898892251
-         -11.686170415592         -87.760898892251         819.267635613094
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.56   1.99  0.40  1.48  1.21  1.48
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.37
-    3 H    1     0.65   0.45  0.20
-    4 H    1     0.72   0.48  0.25
-    5 H    1     0.72   0.48  0.25
-    6 Cl  17    17.52   2.00  1.96  5.91  1.09  2.95  0.93  2.69
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.891249      0.000000     11.197411
-     1   0 1 0     -2.572961      0.000000     17.322189
-     1   0 0 1     -2.169549      0.000000     22.737730
-
-     2   2 0 0    -19.615004      0.000000     16.672551
-     2   1 1 0     -0.402446      0.000000    -20.666136
-     2   1 0 1     -0.750105      0.000000     14.473181
-     2   0 2 0    -48.194215      0.000000    393.999166
-     2   0 1 1     -7.353604      0.000000     51.553637
-     2   0 0 2    -22.185433      0.000000     42.971350
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.383290   1.182533  -0.467332    0.001700   0.050181   0.014134
-   2 F       0.288863   5.455394   1.742662   -0.001329   0.004607  -0.000579
-   3 H       0.271417   2.386433   0.943822   -0.008105  -0.031793  -0.023250
-   4 H       0.576171   1.187287  -2.242160    0.000144  -0.003879   0.004207
-   5 H      -2.360948   0.800472  -0.569130    0.004518  -0.004297   0.002284
-   6 Cl      0.730044  -2.543868   0.689720    0.003071  -0.014817   0.003203
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     7
- neb: final energy  -595.64247399325006     
- neb: running bead                     8
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.41607412    1.07674165   -0.55206187     2.000
-     2    0.45735080    5.53448999    2.05631021     1.720
-     3    0.16024274    2.45236475    0.77779961     1.300
-     4    0.53423624    1.07201641   -2.33361781     1.300
-     5   -2.39337260    0.68518788   -0.67206921     1.300
-     6    0.77987345   -2.35254925    0.82122003     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   183 )     183
-    2 (     28,   481 )     481
-    3 (      3,     5 )       5
-    4 (     14,   161 )     161
-    5 (     14,   153 )     153
-    6 (     25,   451 )     451
- number of -cosmo- surface points =      106
- molecular surface =     90.113 angstrom**2
- molecular volume  =     55.618 angstrom**3
- G(cav/disp)       =      1.311 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     159.7s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     159.7s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 110 long, buffer is 106
-rtdb_seq_get: "cosmo:qrawe" is 110 long, buffer is 106
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.846D+04 #integrals = 1.755D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6491844091  2.19D-04  8.91D-05    156.8
-                 2     -595.6491844914  9.77D-07  5.32D-07    156.9
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6491844914
- (electrostatic) solvation energy =       595.6491844914 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.649184491376
-      One-electron energy =  -1003.794908056172
-      Two-electron energy =    319.776481779360
- Nuclear repulsion energy =     81.935375663081
-             COSMO energy =      6.433866122355
-
-        Time for solution =      0.2s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0671
-    2  -25.8148
-    3  -11.2223
-    4  -10.4585
-    5   -7.9221
-    6   -7.9193
-    7   -7.9193
-    8   -1.2412
-    9   -1.0658
-   10   -0.9175
-   11   -0.6108
-   12   -0.6064
-   13   -0.4668
-   14   -0.4294
-   15   -0.4275
-   16   -0.3505
-   17   -0.3500
-   18   -0.3316
-   19    0.1463
-   20    0.3074
-   21    0.3467
-   22    0.4820
-   23    0.7304
-   24    0.8091
-   25    0.8133
-   26    0.8725
-   27    0.9469
-   28    0.9622
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.241246D+00
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 3.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.824775  2 F  s                 10     -0.252799  2 F  s          
-    11      0.229839  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.065826D+00
-              MO Center=  2.4D-01, -7.6D-01,  2.3D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.502645  6 Cl s                 34      0.419853  6 Cl s          
-    26     -0.402198  6 Cl s                  6      0.317822  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.174592D-01
-              MO Center= -9.3D-02,  1.6D-01, -1.5D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.580491  1 C  s                 34     -0.331469  6 Cl s          
-    30     -0.289141  6 Cl s                 26      0.241292  6 Cl s          
-     2      0.188874  1 C  s                  1     -0.186100  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.108492D-01
-              MO Center= -1.5D-01,  7.4D-01, -9.0D-02, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.293633  1 C  pz                 9      0.250172  1 C  pz         
-    19      0.241693  3 H  s                  4      0.211331  1 C  py         
-     8      0.179938  1 C  py                 3      0.165326  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.064309D-01
-              MO Center= -2.8D-01,  4.5D-01, -4.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.328106  1 C  px                 7      0.257600  1 C  px         
-    21      0.228392  4 H  s                 23     -0.213581  5 H  s          
-     5     -0.209363  1 C  pz                22      0.167076  4 H  s          
-     9     -0.166205  1 C  pz                24     -0.157938  5 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.667819D-01
-              MO Center=  2.5D-01, -7.5D-01,  2.6D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.455185  6 Cl py                36      0.379066  6 Cl py         
-    28     -0.215232  6 Cl py                 8     -0.193435  1 C  py         
-     4     -0.174376  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.293720D-01
-              MO Center=  3.9D-01, -1.1D+00,  4.3D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.472010  6 Cl pz                37      0.438005  6 Cl pz         
-    31      0.252199  6 Cl px                35      0.234308  6 Cl px         
-    32      0.225300  6 Cl py                29     -0.219621  6 Cl pz         
-    36      0.209456  6 Cl py         
-
- Vector   15  Occ=2.000000D+00  E=-4.275104D-01
-              MO Center=  3.8D-01, -1.2D+00,  3.9D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.501137  6 Cl px                35      0.466082  6 Cl px         
-    33     -0.293979  6 Cl pz                37     -0.273051  6 Cl pz         
-    27     -0.232994  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.505316D-01
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.636211  2 F  px                12      0.504938  2 F  px         
-
- Vector   17  Occ=2.000000D+00  E=-3.499541D-01
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.6D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.586510  2 F  pz                14      0.464484  2 F  pz         
-    17     -0.251129  2 F  py                13     -0.202305  2 F  py         
-
- Vector   18  Occ=2.000000D+00  E=-3.315833D-01
-              MO Center=  2.2D-01,  2.6D+00,  9.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.537912  2 F  py                13      0.439361  2 F  py         
-    20     -0.318033  3 H  s                  6      0.312902  1 C  s          
-    18      0.228879  2 F  pz                 9      0.187671  1 C  pz         
-    14      0.187424  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.462800D-01
-              MO Center= -2.1D-02, -4.0D-03, -6.5D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.782439  1 C  py                36      0.605076  6 Cl py         
-     6     -0.571163  1 C  s                 34      0.365671  6 Cl s          
-     4      0.329797  1 C  py                 9     -0.279568  1 C  pz         
-    32      0.270673  6 Cl py                 7     -0.259985  1 C  px         
-    37     -0.238110  6 Cl pz                35     -0.207271  6 Cl px         
-
- Vector   20  Occ=0.000000D+00  E= 3.074145D-01
-              MO Center= -5.0D-01,  4.5D-01, -7.7D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.020236  1 C  s                 24     -1.396329  5 H  s          
-    22     -1.354031  4 H  s                  9     -0.653623  1 C  pz         
-     7     -0.385156  1 C  px                20     -0.191331  3 H  s          
-    30      0.164222  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.467065D-01
-              MO Center= -4.6D-01,  4.6D-01, -7.9D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.553214  4 H  s                 24     -1.512424  5 H  s          
-     7     -1.257713  1 C  px                 9      0.730229  1 C  pz         
-     3     -0.247403  1 C  px                 8     -0.165591  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.819665D-01
-              MO Center=  9.6D-02,  1.2D+00,  4.2D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.279871  3 H  s                  6     -1.064990  1 C  s          
-     9     -1.033541  1 C  pz                 8     -0.905453  1 C  py         
-     7     -0.471490  1 C  px                24     -0.351261  5 H  s          
-    22     -0.342639  4 H  s                 15     -0.308064  2 F  s          
-    17      0.304479  2 F  py                 5     -0.183588  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.303656D-01
-              MO Center=  5.2D-01, -1.5D+00,  5.6D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.694910  6 Cl s                 34     -1.670025  6 Cl s          
-    32     -0.443700  6 Cl py                26     -0.384597  6 Cl s          
-    36      0.307353  6 Cl py                 8     -0.196071  1 C  py         
-    33      0.184906  6 Cl pz                 6     -0.179640  1 C  s          
-    31      0.160242  6 Cl px         
-
- Vector   24  Occ=0.000000D+00  E= 8.090669D-01
-              MO Center=  3.3D-01, -9.6D-01,  3.5D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.902710  6 Cl pz                37     -0.801772  6 Cl pz         
-    32      0.584277  6 Cl py                36     -0.574695  6 Cl py         
-    31      0.383193  6 Cl px                35     -0.332808  6 Cl px         
-     9     -0.291437  1 C  pz                 8     -0.273613  1 C  py         
-    19      0.261584  3 H  s                 29     -0.261732  6 Cl pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.132745D-01
-              MO Center=  3.4D-01, -9.9D-01,  3.5D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.010705  6 Cl px                35     -0.922220  6 Cl px         
-    33     -0.526172  6 Cl pz                37      0.483152  6 Cl pz         
-     7     -0.331919  1 C  px                27     -0.292285  6 Cl px         
-    23     -0.212116  5 H  s                 21      0.208667  4 H  s          
-     3      0.191198  1 C  px                 9      0.177724  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.725265D-01
-              MO Center=  1.7D-01, -6.3D-01,  1.5D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.242024  6 Cl py                34      1.200236  6 Cl s          
-     8      0.916748  1 C  py                32     -0.837204  6 Cl py         
-    30     -0.819684  6 Cl s                 37     -0.624399  6 Cl pz         
-    35     -0.518363  6 Cl px                33      0.453856  6 Cl pz         
-    31      0.371334  6 Cl px                 4     -0.340361  1 C  py         
-
- Vector   27  Occ=0.000000D+00  E= 9.469330D-01
-              MO Center= -5.4D-02,  3.5D-01, -5.1D-02, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.272596  1 C  px                 9     -0.677366  1 C  pz         
-     3     -0.654779  1 C  px                35     -0.572756  6 Cl px         
-    23      0.470286  5 H  s                 21     -0.450452  4 H  s          
-    31      0.396032  6 Cl px                 5      0.345694  1 C  pz         
-    37      0.313176  6 Cl pz                33     -0.218828  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.621891D-01
-              MO Center= -1.8D-01,  1.5D-01, -2.9D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.269111  1 C  pz                 5     -0.666135  1 C  pz         
-     8      0.657101  1 C  py                 7      0.594267  1 C  px         
-    37     -0.532899  6 Cl pz                19     -0.444182  3 H  s          
-    33      0.363526  6 Cl pz                36     -0.339313  6 Cl py         
-     3     -0.322849  1 C  px                21      0.293768  4 H  s          
-
-
- center of mass
- --------------
- x =   0.42404445 y =   0.58042471 z =   0.85393596
-
- moments of inertia (a.u.)
- ------------------
-         837.647398708396          39.104165793847         -18.527486705732
-          39.104165793847          84.818754645560        -106.264233898338
-         -18.527486705732        -106.264233898338         794.829737903610
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.64   1.99  0.38  1.50  1.23  1.54
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.38
-    3 H    1     0.67   0.44  0.23
-    4 H    1     0.72   0.48  0.25
-    5 H    1     0.72   0.48  0.25
-    6 Cl  17    17.41   2.00  1.96  5.91  1.10  2.96  0.91  2.58
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.002421      0.000000     13.178668
-     1   0 1 0     -3.152860      0.000000     20.487092
-     1   0 0 1     -2.495917      0.000000     26.927274
-
-     2   2 0 0    -19.686728      0.000000     19.299997
-     2   1 1 0     -1.392959      0.000000    -11.771163
-     2   1 0 1     -1.155856      0.000000     21.216344
-     2   0 2 0    -48.503316      0.000000    384.350541
-     2   0 1 1     -9.154350      0.000000     64.961035
-     2   0 0 2    -23.259087      0.000000     57.851600
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.416074   1.076742  -0.552062   -0.001127   0.035532   0.004078
-   2 F       0.457351   5.534490   2.056310   -0.000574   0.008682   0.000890
-   3 H       0.160243   2.452365   0.777800   -0.003658  -0.025901  -0.013705
-   4 H       0.534236   1.072016  -2.333618   -0.000103  -0.002762   0.004010
-   5 H      -2.393373   0.685188  -0.672069    0.003987  -0.003388   0.001985
-   6 Cl      0.779873  -2.352549   0.821220    0.001475  -0.012164   0.002743
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     8
- neb: final energy  -595.64918449137610     
- neb: running bead                     9
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.45164051    0.98012668   -0.63108324     2.000
-     2    0.62103161    5.62003361    2.36259620     1.720
-     3    0.05896295    2.49759761    0.61531248     1.300
-     4    0.49064945    0.95852960   -2.42692158     1.300
-     5   -2.43423532    0.57804280   -0.77285287     1.300
-     6    0.83748833   -2.16607887    0.95052997     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     23,   194 )     194
-    2 (     29,   500 )     500
-    3 (      0,     0 )       0
-    4 (     14,   164 )     164
-    5 (     14,   156 )     156
-    6 (     26,   445 )     445
- number of -cosmo- surface points =      106
- molecular surface =     91.619 angstrom**2
- molecular volume  =     56.503 angstrom**3
- G(cav/disp)       =      1.318 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     160.5s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     160.5s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.806D+04 #integrals = 1.727D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6507307761  9.54D-05  3.50D-05    157.5
-                 2     -595.6507310745  4.53D-06  2.09D-06    157.6
-                 3     -595.6507306637  2.37D-06  1.15D-06    157.6
-                 4     -595.6507308681  1.33D-06  1.07D-06    157.7
-                 5     -595.6507308579  3.61D-07  3.05D-07    157.8
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6507308579
- (electrostatic) solvation energy =       595.6507308579 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.650730857936
-      One-electron energy =  -1003.852871555904
-      Two-electron energy =    319.766398724986
- Nuclear repulsion energy =     82.021283775744
-             COSMO energy =      6.414458197237
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0752
-    2  -25.8068
-    3  -11.2225
-    4  -10.4676
-    5   -7.9314
-    6   -7.9282
-    7   -7.9281
-    8   -1.2324
-    9   -1.0816
-   10   -0.9139
-   11   -0.6061
-   12   -0.6048
-   13   -0.4820
-   14   -0.4336
-   15   -0.4324
-   16   -0.3432
-   17   -0.3430
-   18   -0.3272
-   19    0.1594
-   20    0.3077
-   21    0.3435
-   22    0.4575
-   23    0.7297
-   24    0.8088
-   25    0.8102
-   26    0.8653
-   27    0.9497
-   28    0.9656
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.232387D+00
-              MO Center=  3.3D-01,  3.0D+00,  1.2D+00, r^2= 3.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.828529  2 F  s                 10     -0.253288  2 F  s          
-    11      0.229665  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.081599D+00
-              MO Center=  2.5D-01, -6.9D-01,  2.6D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.504483  6 Cl s                 34      0.408556  6 Cl s          
-    26     -0.401727  6 Cl s                  6      0.321214  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.139368D-01
-              MO Center= -1.0D-01,  1.4D-01, -1.7D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.584960  1 C  s                 34     -0.337019  6 Cl s          
-    30     -0.291877  6 Cl s                 26      0.242024  6 Cl s          
-     1     -0.184908  1 C  s                  2      0.184152  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.061112D-01
-              MO Center= -2.2D-01,  6.4D-01, -1.2D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.250319  1 C  pz                19      0.234253  3 H  s          
-     4      0.230167  1 C  py                 9      0.218694  1 C  pz         
-     8      0.202156  1 C  py                 3      0.194051  1 C  px         
-     7      0.163371  1 C  px                23     -0.158560  5 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.048286D-01
-              MO Center= -2.4D-01,  3.9D-01, -5.1D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.302089  1 C  px                 7      0.242829  1 C  px         
-     5     -0.238957  1 C  pz                21      0.235265  4 H  s          
-     9     -0.196616  1 C  pz                23     -0.190382  5 H  s          
-    22      0.171156  4 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.820335D-01
-              MO Center=  2.5D-01, -6.7D-01,  2.7D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.423574  6 Cl py                36      0.331848  6 Cl py         
-     8     -0.200942  1 C  py                28     -0.199694  6 Cl py         
-    33     -0.192534  6 Cl pz                 4     -0.187508  1 C  py         
-    31     -0.160941  6 Cl px         
-
- Vector   14  Occ=2.000000D+00  E=-4.336267D-01
-              MO Center=  4.0D-01, -9.8D-01,  4.8D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.425061  6 Cl pz                37      0.390076  6 Cl pz         
-    32      0.296561  6 Cl py                36      0.271849  6 Cl py         
-    31      0.263789  6 Cl px                35      0.242594  6 Cl px         
-    29     -0.197069  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.324097D-01
-              MO Center=  3.9D-01, -1.0D+00,  4.3D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.483280  6 Cl px                35      0.444379  6 Cl px         
-    33     -0.325055  6 Cl pz                37     -0.298479  6 Cl pz         
-    27     -0.223972  6 Cl px                29      0.150625  6 Cl pz         
-
- Vector   16  Occ=2.000000D+00  E=-3.432182D-01
-              MO Center=  3.3D-01,  3.0D+00,  1.2D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.634312  2 F  px                12      0.502909  2 F  px         
-
- Vector   17  Occ=2.000000D+00  E=-3.430219D-01
-              MO Center=  3.3D-01,  3.0D+00,  1.2D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.555398  2 F  pz                14      0.440104  2 F  pz         
-    17     -0.320318  2 F  py                13     -0.254726  2 F  py         
-
- Vector   18  Occ=2.000000D+00  E=-3.271934D-01
-              MO Center=  3.0D-01,  2.8D+00,  1.1D+00, r^2= 1.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.514756  2 F  py                13      0.417553  2 F  py         
-    20     -0.332655  3 H  s                  6      0.300423  1 C  s          
-    18      0.287602  2 F  pz                14      0.233745  2 F  pz         
-     8      0.168864  1 C  py                 9      0.163459  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.594458D-01
-              MO Center=  5.1D-03, -8.7D-02, -3.7D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8     -0.767882  1 C  py                 6      0.738222  1 C  s          
-    36     -0.644353  6 Cl py                34     -0.447949  6 Cl s          
-     9      0.350391  1 C  pz                37      0.321664  6 Cl pz         
-     4     -0.300384  1 C  py                 7      0.296543  1 C  px         
-    32     -0.264046  6 Cl py                35      0.262104  6 Cl px         
-
- Vector   20  Occ=0.000000D+00  E= 3.076821D-01
-              MO Center= -5.2D-01,  4.0D-01, -8.1D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.988221  1 C  s                 24     -1.385661  5 H  s          
-    22     -1.347545  4 H  s                  9     -0.677797  1 C  pz         
-     7     -0.397888  1 C  px                20     -0.200907  3 H  s          
-    30      0.174702  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.435020D-01
-              MO Center= -4.8D-01,  4.0D-01, -8.3D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.534432  4 H  s                 24     -1.499008  5 H  s          
-     7     -1.253220  1 C  px                 9      0.722203  1 C  pz         
-     3     -0.246650  1 C  px                 8     -0.162295  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.575214D-01
-              MO Center=  3.2D-02,  1.3D+00,  3.2D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.118602  3 H  s                  6     -0.956679  1 C  s          
-     8     -0.928229  1 C  py                 9     -0.932789  1 C  pz         
-     7     -0.410787  1 C  px                24     -0.346227  5 H  s          
-    22     -0.340070  4 H  s                 17      0.247492  2 F  py         
-    15     -0.234854  2 F  s                  4     -0.179434  1 C  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.296628D-01
-              MO Center=  5.7D-01, -1.4D+00,  6.5D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.692854  6 Cl s                 34     -1.700742  6 Cl s          
-    32     -0.434616  6 Cl py                26     -0.380100  6 Cl s          
-    36      0.275359  6 Cl py                33      0.221896  6 Cl pz         
-     8     -0.217856  1 C  py                31      0.182541  6 Cl px         
-
- Vector   24  Occ=0.000000D+00  E= 8.087845D-01
-              MO Center=  3.8D-01, -9.5D-01,  4.3D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.819979  6 Cl pz                37     -0.738748  6 Cl pz         
-    32      0.673707  6 Cl py                36     -0.651725  6 Cl py         
-    31      0.476060  6 Cl px                35     -0.425595  6 Cl px         
-    29     -0.236845  6 Cl pz                19      0.232966  3 H  s          
-     8     -0.227880  1 C  py                 9     -0.198365  1 C  pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.101853D-01
-              MO Center=  3.6D-01, -9.5D-01,  4.1D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.972600  6 Cl px                35     -0.896427  6 Cl px         
-    33     -0.629647  6 Cl pz                37      0.579589  6 Cl pz         
-    27     -0.280568  6 Cl px                 7     -0.263097  1 C  px         
-    21      0.207144  4 H  s                 23     -0.191022  5 H  s          
-    29      0.181657  6 Cl pz                 9      0.170297  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.652985D-01
-              MO Center=  2.3D-01, -6.6D-01,  2.4D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.315004  6 Cl s                 36      1.253064  6 Cl py         
-     8      0.900000  1 C  py                30     -0.864708  6 Cl s          
-    32     -0.816285  6 Cl py                37     -0.734224  6 Cl pz         
-    35     -0.576291  6 Cl px                33      0.503169  6 Cl pz         
-    31      0.390811  6 Cl px                 9     -0.385721  1 C  pz         
-
- Vector   27  Occ=0.000000D+00  E= 9.496528D-01
-              MO Center= -8.3D-02,  3.5D-01, -8.9D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.270027  1 C  px                 9     -0.716165  1 C  pz         
-     3     -0.656718  1 C  px                35     -0.564756  6 Cl px         
-    23      0.468578  5 H  s                 21     -0.465529  4 H  s          
-     5      0.368756  1 C  pz                31      0.362972  6 Cl px         
-    37      0.319120  6 Cl pz                33     -0.206420  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.655827D-01
-              MO Center= -1.9D-01,  1.6D-01, -3.3D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.222643  1 C  pz                 8      0.785044  1 C  py         
-     5     -0.638704  1 C  pz                 7      0.592559  1 C  px         
-    37     -0.477962  6 Cl pz                19     -0.469474  3 H  s          
-    36     -0.383221  6 Cl py                 4     -0.363516  1 C  py         
-     3     -0.314981  1 C  px                33      0.297106  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.48942165 y =   0.67912922 z =   0.98486866
-
- moments of inertia (a.u.)
- ------------------
-         833.809282947112          26.166082289189         -26.610710557135
-          26.166082289189         106.415276404756        -125.447075325382
-         -26.610710557135        -125.447075325382         775.382293967006
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.69   1.99  0.37  1.51  1.23  1.58
-    2 F    9     9.85   1.98  0.42  2.47  1.58  3.39
-    3 H    1     0.69   0.44  0.25
-    4 H    1     0.72   0.47  0.25
-    5 H    1     0.72   0.47  0.25
-    6 Cl  17    17.33   2.00  1.96  5.91  1.10  2.97  0.90  2.49
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.134171      0.000000     15.232120
-     1   0 1 0     -3.616697      0.000000     23.671892
-     1   0 0 1     -2.824448      0.000000     31.051414
-
-     2   2 0 0    -19.803704      0.000000     22.788286
-     2   1 1 0     -2.358066      0.000000     -2.872665
-     2   1 0 1     -1.628684      0.000000     29.175159
-     2   0 2 0    -49.205116      0.000000    377.280057
-     2   0 1 1    -11.008770      0.000000     79.551677
-     2   0 0 2    -24.471700      0.000000     74.851826
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.451641   0.980127  -0.631083   -0.003963   0.010713  -0.009408
-   2 F       0.621032   5.620034   2.362596    0.001626   0.010904   0.004744
-   3 H       0.058963   2.497598   0.615312   -0.001955  -0.015084  -0.007341
-   4 H       0.490649   0.958530  -2.426922    0.000461  -0.001804   0.000689
-   5 H      -2.434235   0.578043  -0.772853    0.000752  -0.002382   0.000549
-   6 Cl      0.837488  -2.166079   0.950530    0.003079  -0.002347   0.010766
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     9
- neb: final energy  -595.65073085793631     
- neb: sum0a,sum0b,sum0,sum0_old=   2.4984858511895667E-002   2.5080248197167858E-002   2.5080248197167858E-002   2.4984858511895667E-002                    6 F   1.5625000000000003E-003
- neb: sum,sum0,sum0_old=   2.4984858511895667E-002   2.5080248197167858E-002   2.4984858511895667E-002
- neb: |<s|s>|,<g|s>=   1.5806599416666338E-002   2.4984858511895667E-002
- neb: taking fixed point step, running internal beads
- neb: running bead                     2
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.28974777    2.21532268   -0.07126401     2.000
-     2   -0.48873092    4.96725391    0.28162035     1.720
-     3    0.73811723    1.82395975    1.57270144     1.300
-     4    0.74072973    1.68008962   -1.75877574     1.300
-     5   -2.10652150    1.27172832   -0.08418612     1.300
-     6    0.52840976   -3.49010285    0.15748504     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   175 )     175
-    2 (     24,   361 )     361
-    3 (      9,   134 )     134
-    4 (     10,   142 )     142
-    5 (     14,   135 )     135
-    6 (     28,   508 )     508
- number of -cosmo- surface points =      105
- molecular surface =     90.271 angstrom**2
- molecular volume  =     55.740 angstrom**3
- G(cav/disp)       =      1.311 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     161.4s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     161.4s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 105
-rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 105
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.808D+04 #integrals = 1.677D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7542957583  8.12D-05  2.21D-05    158.4
-                 2     -595.7542954302  2.30D-06  5.74D-07    158.5
-                 3     -595.7542955093  7.53D-07  3.25D-07    158.6
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7542955093
- (electrostatic) solvation energy =       595.7542955093 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.754295509266
-      One-electron energy =  -1001.654412192718
-      Two-electron energy =    318.306533049255
- Nuclear repulsion energy =     81.069269927454
-             COSMO energy =      6.524313706742
-
-        Time for solution =      0.2s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9727
-    2  -26.0988
-    3  -11.2221
-    4  -10.3617
-    5   -7.8245
-    6   -7.8245
-    7   -7.8245
-    8   -1.5157
-    9   -0.9485
-   10   -0.9267
-   11   -0.6552
-   12   -0.6419
-   13   -0.6022
-   14   -0.5083
-   15   -0.5081
-   16   -0.3629
-   17   -0.3627
-   18   -0.3595
-   19    0.3004
-   20    0.3284
-   21    0.3639
-   22    0.3811
-   23    0.7403
-   24    0.8681
-   25    0.8701
-   26    0.8763
-   27    0.9491
-   28    0.9589
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    9  Occ=2.000000D+00  E=-9.485368D-01
-              MO Center=  1.4D-01, -8.5D-01,  5.3D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.455492  6 Cl s                 30      0.452687  6 Cl s          
-    26     -0.378490  6 Cl s                  6      0.321948  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.267446D-01
-              MO Center= -4.3D-05,  2.1D-01,  2.7D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.480863  1 C  s                 34     -0.335152  6 Cl s          
-    30     -0.319630  6 Cl s                 26      0.270408  6 Cl s          
-    15     -0.221100  2 F  s                  2      0.175565  1 C  s          
-     1     -0.165913  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.551698D-01
-              MO Center= -1.9D-01,  1.8D+00,  7.2D-02, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.311085  2 F  pz                14      0.288355  2 F  pz         
-     5      0.242790  1 C  pz                 9      0.215158  1 C  pz         
-    16      0.204147  2 F  px                12      0.188481  2 F  px         
-    19      0.153479  3 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.418984D-01
-              MO Center= -2.4D-01,  1.9D+00, -6.1D-03, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.352829  2 F  px                12      0.326184  2 F  px         
-     7      0.230934  1 C  px                 3      0.226261  1 C  px         
-    18     -0.209764  2 F  pz                14     -0.193893  2 F  pz         
-
- Vector   13  Occ=2.000000D+00  E=-6.021780D-01
-              MO Center= -2.1D-01,  2.2D+00,  1.2D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.463366  2 F  py                13      0.389601  2 F  py         
-     4     -0.256175  1 C  py                18      0.186631  2 F  pz         
-    14      0.162482  2 F  pz                 8     -0.155854  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-5.083388D-01
-              MO Center= -2.8D-01,  1.7D+00,  1.4D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.428363  2 F  px                12      0.361621  2 F  px         
-     3     -0.279276  1 C  px                24      0.214081  5 H  s          
-    23      0.196371  5 H  s                 19     -0.175922  3 H  s          
-    20     -0.156673  3 H  s                 18      0.155603  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-5.080872D-01
-              MO Center= -9.0D-02,  1.7D+00, -4.8D-02, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.413789  2 F  pz                14      0.349734  2 F  pz         
-     5     -0.276471  1 C  pz                22      0.230834  4 H  s          
-    21      0.211015  4 H  s          
-
- Vector   16  Occ=2.000000D+00  E=-3.629343D-01
-              MO Center=  2.8D-01, -1.8D+00,  8.3D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.580684  6 Cl pz                33      0.549821  6 Cl pz         
-    29     -0.263164  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.627480D-01
-              MO Center=  2.8D-01, -1.8D+00,  8.3D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.579450  6 Cl px                31      0.549021  6 Cl px         
-    27     -0.262741  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.595236D-01
-              MO Center=  2.7D-01, -1.8D+00,  8.4D-02, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.575322  6 Cl py                32      0.552013  6 Cl py         
-    28     -0.263419  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 3.003975D-01
-              MO Center= -6.4D-02,  1.1D+00,  1.0D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.564278  1 C  s                 20     -1.161887  3 H  s          
-     8     -0.944416  1 C  py                24     -0.776576  5 H  s          
-    22     -0.770316  4 H  s                 15      0.357613  2 F  s          
-     4     -0.263766  1 C  py                17     -0.251387  2 F  py         
-     7      0.235722  1 C  px                 9      0.172494  1 C  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.283744D-01
-              MO Center= -3.0D-01,  9.8D-01, -4.1D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.554316  1 C  s                 22     -1.076390  4 H  s          
-    24     -1.005685  5 H  s                  9     -0.584646  1 C  pz         
-    15     -0.382138  2 F  s                 17      0.366162  2 F  py         
-     7     -0.337667  1 C  px                 8      0.219345  1 C  py         
-    13      0.199117  2 F  py                30      0.198580  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.639430D-01
-              MO Center= -3.8D-01,  7.9D-01, -4.3D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.507195  5 H  s                 22      1.441940  4 H  s          
-     7     -1.193911  1 C  px                 9      0.660731  1 C  pz         
-     3     -0.280327  1 C  px                 8     -0.167456  1 C  py         
-     5      0.156149  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.810904D-01
-              MO Center=  2.6D-01,  1.0D+00,  6.1D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.829367  3 H  s                  9     -1.132632  1 C  pz         
-     6     -0.739676  1 C  s                 22     -0.580508  4 H  s          
-     7     -0.572731  1 C  px                24     -0.539311  5 H  s          
-     8     -0.499057  1 C  py                15      0.375560  2 F  s          
-    17     -0.310550  2 F  py                 5     -0.233142  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.403423D-01
-              MO Center=  2.6D-01, -1.7D+00,  7.2D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.742921  6 Cl s                 34     -1.603446  6 Cl s          
-    26     -0.417071  6 Cl s                  6     -0.386248  1 C  s          
-     4     -0.272517  1 C  py                 8      0.183932  1 C  py         
-    20      0.175997  3 H  s                 32     -0.161777  6 Cl py         
-    36      0.152632  6 Cl py         
-
- Vector   24  Occ=0.000000D+00  E= 8.681020D-01
-              MO Center=  2.0D-01, -1.5D+00,  8.5D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.124401  6 Cl pz                37     -1.039032  6 Cl pz         
-     9     -0.559204  1 C  pz                29     -0.326816  6 Cl pz         
-    31     -0.270354  6 Cl px                21     -0.262888  4 H  s          
-    35      0.250432  6 Cl px                 5      0.181034  1 C  pz         
-    22     -0.171423  4 H  s                 19      0.167032  3 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.700764D-01
-              MO Center=  2.5D-01, -1.5D+00,  5.2D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.127641  6 Cl px                35     -1.043856  6 Cl px         
-     7     -0.521762  1 C  px                27     -0.327598  6 Cl px         
-    33      0.275904  6 Cl pz                37     -0.255566  6 Cl pz         
-    23     -0.248030  5 H  s                  9     -0.180773  1 C  pz         
-    24     -0.176061  5 H  s                 19      0.172346  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 8.763452D-01
-              MO Center=  1.7D-01, -1.1D+00,  4.7D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.032629  6 Cl py                36     -0.920897  6 Cl py         
-     4     -0.500884  1 C  py                 8      0.408335  1 C  py         
-     6     -0.328197  1 C  s                 28     -0.302293  6 Cl py         
-    20      0.164625  3 H  s                 31     -0.157813  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.491012D-01
-              MO Center= -1.7D-01,  8.3D-01, -1.6D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.189654  1 C  pz                 7      0.753884  1 C  px         
-     5     -0.619984  1 C  pz                19     -0.504760  3 H  s          
-     3     -0.406310  1 C  px                33      0.379783  6 Cl pz         
-    37     -0.378386  6 Cl pz                23      0.286376  5 H  s          
-    21      0.242533  4 H  s                 31      0.225429  6 Cl px         
-
- Vector   28  Occ=0.000000D+00  E= 9.589117D-01
-              MO Center= -7.2D-02,  9.1D-01,  7.8D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.116308  1 C  px                 9     -0.727077  1 C  pz         
-     3     -0.617351  1 C  px                21     -0.477809  4 H  s          
-    23      0.451249  5 H  s                  5      0.400067  1 C  pz         
-    35     -0.347020  6 Cl px                31      0.344394  6 Cl px         
-    37      0.233448  6 Cl pz                33     -0.232229  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.07367971 y =   0.05394948 z =   0.14103147
-
- moments of inertia (a.u.)
- ------------------
-         967.907141335661         118.676862647890           0.138317845905
-         118.676862647890          27.189090800836          -4.741908474667
-           0.138317845905          -4.741908474667         981.735923172492
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.22   1.99  0.38  1.53  1.03  1.28
-    2 F    9     9.46   1.98  0.44  2.45  1.55  3.03
-    3 H    1     0.77   0.51  0.26
-    4 H    1     0.79   0.48  0.30
-    5 H    1     0.78   0.48  0.30
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.14
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.424847      0.000000      2.218226
-     1   0 1 0      2.230819      0.000000      3.441251
-     1   0 0 1     -0.294019      0.000000      4.513984
-
-     2   2 0 0    -20.461004      0.000000     12.931061
-     2   1 1 0      2.739345      0.000000    -57.139773
-     2   1 0 1      0.007040      0.000000      0.335246
-     2   0 2 0    -41.135033      0.000000    466.349158
-     2   0 1 1      0.020353      0.000000      2.105400
-     2   0 0 2    -20.108635      0.000000      6.739657
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.289748   2.215323  -0.071264    0.001405  -0.026770  -0.003593
-   2 F      -0.488731   4.967254   0.281620    0.010602   0.020984   0.023101
-   3 H       0.738117   1.823960   1.572701   -0.011697   0.024316  -0.013725
-   4 H       0.740730   1.680090  -1.758776    0.001680  -0.012489  -0.003844
-   5 H      -2.106522   1.271728  -0.084186   -0.001324  -0.012336  -0.002212
-   6 Cl      0.528410  -3.490103   0.157485   -0.000665   0.006294   0.000273
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.36   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
-                 ----------------------------------------
- neb: finished bead                     2
- neb: final energy  -595.75429550926640     
- neb: running bead                     3
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.32382689    2.07150952   -0.17582799     2.000
-     2   -0.31746644    5.03282392    0.59318921     1.720
-     3    0.65872547    1.88375911    1.46163649     1.300
-     4    0.69311341    1.57450481   -1.88149107     1.300
-     5   -2.17574115    1.17312981   -0.20219176     1.300
-     6    0.58745213   -3.26747574    0.30226608     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   176 )     176
-    2 (     24,   381 )     381
-    3 (      8,   118 )     118
-    4 (     11,   145 )     145
-    5 (     14,   138 )     138
-    6 (     28,   501 )     501
- number of -cosmo- surface points =      103
- molecular surface =     90.601 angstrom**2
- molecular volume  =     55.920 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     162.2s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     162.2s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 103
-rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 103
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.908D+04 #integrals = 1.703D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7191178894  1.01D-04  2.59D-05    159.2
-                 2     -595.7191179421  2.73D-06  1.22D-06    159.2
-                 3     -595.7191178388  1.64D-06  5.49D-07    159.3
-                 4     -595.7191178827  1.15D-06  5.05D-07    159.4
-                 5     -595.7191177779  4.89D-07  1.79D-07    159.4
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7191177779
- (electrostatic) solvation energy =       595.7191177779 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.719117777884
-      One-electron energy =  -1001.835582993014
-      Two-electron energy =    318.552532806965
- Nuclear repulsion energy =     81.008184096624
-             COSMO energy =      6.555748311540
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9741
-    2  -26.0678
-    3  -11.2292
-    4  -10.3631
-    5   -7.8260
-    6   -7.8259
-    7   -7.8258
-    8   -1.4635
-    9   -0.9557
-   10   -0.9262
-   11   -0.6455
-   12   -0.6121
-   13   -0.5500
-   14   -0.5126
-   15   -0.5005
-   16   -0.3643
-   17   -0.3640
-   18   -0.3591
-   19    0.2477
-   20    0.3089
-   21    0.3580
-   22    0.3795
-   23    0.7397
-   24    0.8642
-   25    0.8661
-   26    0.8951
-   27    0.9447
-   28    0.9568
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.463457D+00
-              MO Center= -1.7D-01,  2.6D+00,  2.9D-01, r^2= 4.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.788181  2 F  s                 10     -0.248105  2 F  s          
-    11      0.236978  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.556987D-01
-              MO Center=  1.2D-01, -5.6D-01,  7.4D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.422523  6 Cl s                 34      0.420030  6 Cl s          
-     6      0.367121  1 C  s                 26     -0.352217  6 Cl s          
-
- Vector   10  Occ=2.000000D+00  E=-9.262048D-01
-              MO Center=  5.1D-02, -7.7D-02,  4.7D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.460941  1 C  s                 34     -0.379408  6 Cl s          
-    30     -0.358232  6 Cl s                 26      0.303851  6 Cl s          
-    15     -0.174353  2 F  s                  2      0.168892  1 C  s          
-     1     -0.158645  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.455180D-01
-              MO Center= -1.3D-01,  1.5D+00,  5.9D-02, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.291908  1 C  pz                 9      0.223187  1 C  pz         
-    17     -0.200426  2 F  py                19      0.195004  3 H  s          
-    18      0.189784  2 F  pz                13     -0.177220  2 F  py         
-    14      0.176224  2 F  pz                 3      0.150131  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.120678D-01
-              MO Center= -2.3D-01,  1.6D+00, -4.8D-02, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.297395  2 F  px                12      0.271998  2 F  px         
-     3      0.270606  1 C  px                 7      0.258791  1 C  px         
-    23     -0.168162  5 H  s                 21      0.163890  4 H  s          
-    18     -0.161478  2 F  pz         
-
- Vector   13  Occ=2.000000D+00  E=-5.500062D-01
-              MO Center= -1.6D-01,  2.3D+00,  2.4D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.386228  2 F  pz                14      0.331900  2 F  pz         
-    17      0.321459  2 F  py                13      0.268419  2 F  py         
-     4     -0.201881  1 C  py                 8     -0.177344  1 C  py         
-    16      0.163505  2 F  px         
-
- Vector   14  Occ=2.000000D+00  E=-5.125671D-01
-              MO Center= -2.2D-01,  2.0D+00,  6.0D-02, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.433269  2 F  px                12      0.369777  2 F  px         
-    18     -0.251657  2 F  pz                 3     -0.214213  1 C  px         
-    14     -0.214884  2 F  pz                22     -0.186649  4 H  s          
-    24      0.186837  5 H  s                 23      0.164743  5 H  s          
-    21     -0.162701  4 H  s          
-
- Vector   15  Occ=2.000000D+00  E=-5.005015D-01
-              MO Center= -9.6D-02,  2.0D+00,  2.7D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.341701  2 F  py                18     -0.299716  2 F  pz         
-    13      0.284090  2 F  py                14     -0.257317  2 F  pz         
-    16     -0.232880  2 F  px                 5      0.212184  1 C  pz         
-    12     -0.198472  2 F  px                19      0.197633  3 H  s          
-
- Vector   16  Occ=2.000000D+00  E=-3.643284D-01
-              MO Center=  3.1D-01, -1.7D+00,  1.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.570156  6 Cl pz                33      0.540473  6 Cl pz         
-    29     -0.258625  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.639905D-01
-              MO Center=  3.1D-01, -1.7D+00,  1.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.568859  6 Cl px                31      0.539729  6 Cl px         
-    27     -0.258206  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.590543D-01
-              MO Center=  3.0D-01, -1.6D+00,  1.7D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.574232  6 Cl py                32      0.547373  6 Cl py         
-    28     -0.261374  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 2.476924D-01
-              MO Center= -1.9D-01,  1.4D+00, -4.8D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.729526  1 C  py                20      0.505128  3 H  s          
-    17      0.427183  2 F  py                15     -0.405073  2 F  s          
-     4      0.370440  1 C  py                 9     -0.300220  1 C  pz         
-     7     -0.263435  1 C  px                13      0.255209  2 F  py         
-    18      0.160656  2 F  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.089376D-01
-              MO Center= -2.7D-01,  7.3D-01, -3.3D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.216337  1 C  s                 24     -1.242658  5 H  s          
-    22     -1.233791  4 H  s                 20     -0.811523  3 H  s          
-     8     -0.499193  1 C  py                 9     -0.202501  1 C  pz         
-     1     -0.160786  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.579770D-01
-              MO Center= -3.8D-01,  7.4D-01, -5.0D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.473295  5 H  s                 22      1.451176  4 H  s          
-     7     -1.192223  1 C  px                 9      0.636173  1 C  pz         
-     3     -0.279143  1 C  px                 8     -0.161540  1 C  py         
-     5      0.151701  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.795462D-01
-              MO Center=  2.7D-01,  9.7D-01,  5.8D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.092228  3 H  s                  9     -1.322271  1 C  pz         
-    22     -0.730309  4 H  s                  6     -0.673341  1 C  s          
-     7     -0.657171  1 C  px                24     -0.607167  5 H  s          
-     8     -0.366065  1 C  py                 5     -0.241715  1 C  pz         
-    15      0.199046  2 F  s                 17     -0.195107  2 F  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.396587D-01
-              MO Center=  3.0D-01, -1.7D+00,  1.5D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.746632  6 Cl s                 34     -1.600138  6 Cl s          
-    26     -0.419374  6 Cl s                  6     -0.347054  1 C  s          
-     4     -0.243846  1 C  py                32     -0.193262  6 Cl py         
-    36      0.191520  6 Cl py                 8      0.180910  1 C  py         
-    20      0.160262  3 H  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.642394D-01
-              MO Center=  1.9D-01, -1.2D+00,  1.3D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.028581  6 Cl pz                37     -0.945498  6 Cl pz         
-     9     -0.642565  1 C  pz                31     -0.470039  6 Cl px         
-    35      0.431634  6 Cl px                29     -0.299351  6 Cl pz         
-    21     -0.291691  4 H  s                  5      0.225994  1 C  pz         
-    22     -0.191397  4 H  s                  7      0.181122  1 C  px         
-
- Vector   25  Occ=0.000000D+00  E= 8.660562D-01
-              MO Center=  2.4D-01, -1.2D+00,  6.6D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.009693  6 Cl px                35     -0.930053  6 Cl px         
-     7     -0.598920  1 C  px                33      0.440722  6 Cl pz         
-    37     -0.406372  6 Cl pz                 9     -0.378695  1 C  pz         
-    27     -0.293695  6 Cl px                23     -0.259218  5 H  s          
-    20      0.252264  3 H  s                 32      0.236845  6 Cl py         
-
- Vector   26  Occ=0.000000D+00  E= 8.951097D-01
-              MO Center=  2.1D-01, -1.1D+00,  1.1D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.063013  6 Cl py                36     -0.952093  6 Cl py         
-     4     -0.412205  1 C  py                28     -0.310310  6 Cl py         
-     8      0.306475  1 C  py                 6     -0.301773  1 C  s          
-    31     -0.251166  6 Cl px                35      0.228802  6 Cl px         
-    19      0.169727  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.446706D-01
-              MO Center= -1.6D-01,  5.6D-01, -1.9D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.210461  1 C  pz                 7      0.715903  1 C  px         
-     5     -0.610147  1 C  pz                37     -0.457128  6 Cl pz         
-    33      0.454290  6 Cl pz                19     -0.447398  3 H  s          
-     3     -0.385100  1 C  px                23      0.277845  5 H  s          
-    21      0.254308  4 H  s                 35     -0.245183  6 Cl px         
-
- Vector   28  Occ=0.000000D+00  E= 9.567854D-01
-              MO Center= -5.9D-02,  7.2D-01,  3.1D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.071166  1 C  px                 9     -0.673944  1 C  pz         
-     3     -0.610602  1 C  px                21     -0.461221  4 H  s          
-    23      0.441791  5 H  s                 35     -0.431769  6 Cl px         
-    31      0.421590  6 Cl px                 5      0.377103  1 C  pz         
-    37      0.272864  6 Cl pz                33     -0.267578  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.14197414 y =   0.15772383 z =   0.27688785
-
- moments of inertia (a.u.)
- ------------------
-         922.520817831130         107.293522019460          -0.702159154102
-         107.293522019460          30.266263555785         -14.347823173905
-          -0.702159154102         -14.347823173905         931.339791423617
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.28   1.99  0.39  1.50  1.07  1.33
-    2 F    9     9.47   1.98  0.44  2.43  1.55  3.06
-    3 H    1     0.74   0.52  0.22
-    4 H    1     0.77   0.48  0.29
-    5 H    1     0.77   0.47  0.29
-    6 Cl  17    17.97   2.00  1.96  5.91  1.04  2.94  1.00  3.13
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.562646      0.000000      4.362625
-     1   0 1 0      1.745705      0.000000      6.808779
-     1   0 0 1     -0.641852      0.000000      8.800212
-
-     2   2 0 0    -20.354160      0.000000     13.051123
-     2   1 1 0      2.609103      0.000000    -51.256128
-     2   1 0 1     -0.039083      0.000000      1.764052
-     2   0 2 0    -41.189897      0.000000    442.613368
-     2   0 1 1     -0.289922      0.000000      7.447132
-     2   0 0 2    -20.127581      0.000000     10.622827
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.323827   2.071510  -0.175828    0.011993  -0.053276  -0.001840
-   2 F      -0.317466   5.032824   0.593189    0.019167   0.042589   0.044516
-   3 H       0.658725   1.883759   1.461636   -0.025790   0.042792  -0.033221
-   4 H       0.693113   1.574505  -1.881491   -0.000145  -0.020955  -0.004997
-   5 H      -2.175741   1.173130  -0.202192   -0.003981  -0.021813  -0.004885
-   6 Cl      0.587452  -3.267476   0.302266   -0.001244   0.010664   0.000426
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
-                 ----------------------------------------
- neb: finished bead                     3
- neb: final energy  -595.71911777788443     
- neb: running bead                     4
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.35550188    1.84175283   -0.27290467     2.000
-     2   -0.16785094    5.15300735    0.88123092     1.720
-     3    0.58008501    2.00248061    1.36274433     1.300
-     4    0.67228771    1.48280937   -1.98546050     1.300
-     5   -2.23554312    1.07950518   -0.29549997     1.300
-     6    0.62877974   -3.09130390    0.40747084     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   176 )     176
-    2 (     24,   404 )     404
-    3 (      8,    93 )      93
-    4 (     11,   146 )     146
-    5 (     14,   140 )     140
-    6 (     28,   486 )     486
- number of -cosmo- surface points =      103
- molecular surface =     89.970 angstrom**2
- molecular volume  =     55.523 angstrom**3
- G(cav/disp)       =      1.310 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     163.1s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     163.1s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.919D+04 #integrals = 1.734D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6685213796  9.19D-05  2.79D-05    160.0
-                 2     -595.6685212215  2.80D-06  1.01D-06    160.1
-                 3     -595.6685213903  1.35D-06  3.79D-07    160.2
-                 4     -595.6685213093  6.51D-07  2.73D-07    160.2
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6685213093
- (electrostatic) solvation energy =       595.6685213093 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.668521309288
-      One-electron energy =  -1000.744634213018
-      Two-electron energy =    318.210792450707
- Nuclear repulsion energy =     80.345075690933
-             COSMO energy =      6.520244762090
-
-        Time for solution =      0.3s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9813
-    2  -26.0002
-    3  -11.2432
-    4  -10.3704
-    5   -7.8333
-    6   -7.8329
-    7   -7.8329
-    8   -1.3913
-    9   -0.9698
-   10   -0.9286
-   11   -0.6452
-   12   -0.6066
-   13   -0.4853
-   14   -0.4852
-   15   -0.4574
-   16   -0.3698
-   17   -0.3694
-   18   -0.3586
-   19    0.1689
-   20    0.3051
-   21    0.3537
-   22    0.3800
-   23    0.7405
-   24    0.8514
-   25    0.8550
-   26    0.9178
-   27    0.9422
-   28    0.9467
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.391304D+00
-              MO Center= -8.9D-02,  2.7D+00,  4.5D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.802665  2 F  s                 10     -0.250638  2 F  s          
-    11      0.237545  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.697701D-01
-              MO Center=  9.5D-02, -4.1D-01,  5.9D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.403276  6 Cl s                  6      0.395032  1 C  s          
-    34      0.389814  6 Cl s                 26     -0.333688  6 Cl s          
-     2      0.153926  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.286392D-01
-              MO Center=  7.4D-02, -2.7D-01,  5.0D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.444126  1 C  s                 34     -0.409374  6 Cl s          
-    30     -0.381609  6 Cl s                 26      0.324560  6 Cl s          
-     2      0.170775  1 C  s                  1     -0.155196  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.452020D-01
-              MO Center= -1.2D-01,  1.2D+00,  3.2D-02, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.331706  1 C  pz                19      0.239094  3 H  s          
-     9      0.237246  1 C  pz                 3      0.183861  1 C  px         
-    17     -0.167469  2 F  py         
-
- Vector   12  Occ=2.000000D+00  E=-6.066346D-01
-              MO Center= -2.7D-01,  9.5D-01, -2.9D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.335646  1 C  px                 7      0.265497  1 C  px         
-    21      0.221308  4 H  s                 23     -0.219592  5 H  s          
-     5     -0.197076  1 C  pz                22      0.159050  4 H  s          
-    24     -0.157404  5 H  s                  9     -0.155943  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.853019D-01
-              MO Center= -9.5D-02,  2.5D+00,  4.2D-01, r^2= 9.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.466938  2 F  pz                14      0.396162  2 F  pz         
-    16      0.355481  2 F  px                12      0.301572  2 F  px         
-     6     -0.155007  1 C  s          
-
- Vector   14  Occ=2.000000D+00  E=-4.851745D-01
-              MO Center= -1.0D-01,  2.6D+00,  4.0D-01, r^2= 8.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.480417  2 F  px                12      0.407140  2 F  px         
-    18     -0.361489  2 F  pz                14     -0.306420  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.573570D-01
-              MO Center= -4.7D-02,  1.9D+00,  3.3D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.491691  2 F  py                13      0.408683  2 F  py         
-     8     -0.193295  1 C  py                32      0.162196  6 Cl py         
-
- Vector   16  Occ=2.000000D+00  E=-3.698452D-01
-              MO Center=  3.3D-01, -1.6D+00,  2.2D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.542263  6 Cl pz                33      0.518231  6 Cl pz         
-    29     -0.247536  6 Cl pz                35      0.203724  6 Cl px         
-    31      0.194510  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.694035D-01
-              MO Center=  3.3D-01, -1.6D+00,  2.1D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.538420  6 Cl px                31      0.515315  6 Cl px         
-    27     -0.246039  6 Cl px                37     -0.204219  6 Cl pz         
-    33     -0.195459  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.585974D-01
-              MO Center=  2.9D-01, -1.1D+00,  2.5D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.556076  6 Cl py                32      0.521080  6 Cl py         
-    28     -0.249217  6 Cl py                17     -0.210125  2 F  py         
-    13     -0.166817  2 F  py         
-
- Vector   19  Occ=0.000000D+00  E= 1.688735D-01
-              MO Center= -1.9D-01,  1.3D+00, -7.4D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.655977  1 C  py                 4      0.415772  1 C  py         
-    17      0.346505  2 F  py                15     -0.250440  2 F  s          
-    13      0.226743  2 F  py                 6      0.180730  1 C  s          
-     7     -0.176604  1 C  px                18      0.174400  2 F  pz         
-    36      0.163207  6 Cl py                 9     -0.155998  1 C  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.050988D-01
-              MO Center= -3.1D-01,  6.9D-01, -4.5D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.188088  1 C  s                 22     -1.279141  4 H  s          
-    24     -1.258061  5 H  s                 20     -0.679353  3 H  s          
-     8     -0.408032  1 C  py                 9     -0.276859  1 C  pz         
-     1     -0.155982  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.536964D-01
-              MO Center= -4.1D-01,  6.8D-01, -5.8D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.507181  4 H  s                 24     -1.507994  5 H  s          
-     7     -1.194672  1 C  px                 9      0.715641  1 C  pz         
-     3     -0.267515  1 C  px                 8     -0.162104  1 C  py         
-     5      0.159161  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.799872D-01
-              MO Center=  2.6D-01,  1.0D+00,  6.4D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.280249  3 H  s                  9     -1.342687  1 C  pz         
-     7     -0.760155  1 C  px                 6     -0.750968  1 C  s          
-    24     -0.669454  5 H  s                 22     -0.622914  4 H  s          
-     8     -0.345327  1 C  py                 5     -0.217277  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.405170D-01
-              MO Center=  3.6D-01, -1.7D+00,  2.3D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.751608  6 Cl s                 34     -1.604900  6 Cl s          
-    26     -0.420010  6 Cl s                  6     -0.308291  1 C  s          
-    32     -0.253186  6 Cl py                36      0.245600  6 Cl py         
-     4     -0.188306  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.513940D-01
-              MO Center=  1.2D-01, -9.4D-01,  6.4D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.026150  6 Cl pz                37     -0.929013  6 Cl pz         
-     9     -0.855364  1 C  pz                 5      0.326676  1 C  pz         
-    19      0.306677  3 H  s                 20      0.304698  3 H  s          
-    29     -0.299617  6 Cl pz                21     -0.240418  4 H  s          
-     7     -0.220173  1 C  px                32      0.206208  6 Cl py         
-
- Vector   25  Occ=0.000000D+00  E= 8.549986D-01
-              MO Center=  2.6D-01, -9.9D-01,  1.4D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.041544  6 Cl px                35     -0.946484  6 Cl px         
-     7     -0.711542  1 C  px                23     -0.308016  5 H  s          
-    27     -0.303804  6 Cl px                 3      0.293240  1 C  px         
-    33     -0.228366  6 Cl pz                21      0.215597  4 H  s          
-    24     -0.207807  5 H  s                 37      0.207476  6 Cl pz         
-
- Vector   26  Occ=0.000000D+00  E= 9.178315D-01
-              MO Center=  2.4D-01, -1.2D+00,  1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.077867  6 Cl py                36     -1.006409  6 Cl py         
-    28     -0.311471  6 Cl py                31     -0.304823  6 Cl px         
-    35      0.289451  6 Cl px                 6     -0.265790  1 C  s          
-    33     -0.264829  6 Cl pz                37      0.253541  6 Cl pz         
-     4     -0.241584  1 C  py                19      0.236719  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.422230D-01
-              MO Center= -1.0D-01,  2.5D-01, -2.2D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.049028  1 C  pz                 7      0.851168  1 C  px         
-     5     -0.523506  1 C  pz                37     -0.468577  6 Cl pz         
-     3     -0.455572  1 C  px                33      0.457112  6 Cl pz         
-    36     -0.379218  6 Cl py                19     -0.364469  3 H  s          
-    32      0.352935  6 Cl py                23      0.349936  5 H  s          
-
- Vector   28  Occ=0.000000D+00  E= 9.467328D-01
-              MO Center= -6.2D-02,  4.3D-01,  5.0D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.948697  1 C  px                 9     -0.829637  1 C  pz         
-     3     -0.523051  1 C  px                35     -0.489209  6 Cl px         
-    31      0.468881  6 Cl px                21     -0.464759  4 H  s          
-     5      0.447061  1 C  pz                37      0.410702  6 Cl pz         
-    33     -0.397008  6 Cl pz                23      0.367046  5 H  s          
-
-
- center of mass
- --------------
- x =   0.19628608 y =   0.23917854 z =   0.38832042
-
- moments of inertia (a.u.)
- ------------------
-         899.813705047777          95.755784961927          -2.172025545822
-          95.755784961927          36.033013895499         -29.246649290812
-          -2.172025545822         -29.246649290812         901.881832595946
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.34   1.99  0.42  1.46  1.10  1.38
-    2 F    9     9.55   1.98  0.44  2.43  1.56  3.13
-    3 H    1     0.70   0.51  0.19
-    4 H    1     0.74   0.48  0.26
-    5 H    1     0.74   0.48  0.26
-    6 Cl  17    17.94   2.00  1.96  5.91  1.05  2.94  0.99  3.10
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.686279      0.000000      6.062415
-     1   0 1 0      0.946579      0.000000      9.440212
-     1   0 0 1     -1.033438      0.000000     12.302438
-
-     2   2 0 0    -20.082354      0.000000     13.519165
-     2   1 1 0      2.368724      0.000000    -45.011448
-     2   1 0 1     -0.122524      0.000000      3.722740
-     2   0 2 0    -43.198044      0.000000    429.162384
-     2   0 1 1     -1.255525      0.000000     15.905507
-     2   0 0 2    -20.208197      0.000000     16.144971
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.355502   1.841753  -0.272905    0.009998  -0.041309   0.008486
-   2 F      -0.167851   5.153007   0.881231    0.019960   0.035240   0.042789
-   3 H       0.580085   2.002481   1.362744   -0.031034   0.033491  -0.045723
-   4 H       0.672288   1.482809  -1.985461   -0.001014  -0.019812  -0.001661
-   5 H      -2.235543   1.079505  -0.295500    0.003428  -0.019006  -0.004437
-   6 Cl      0.628780  -3.091304   0.407471   -0.001337   0.011396   0.000546
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     4
- neb: final energy  -595.66852130928783     
- neb: running bead                     5
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.36354123    1.58265848   -0.34569465     2.000
-     2   -0.02757836    5.27734354    1.15249510     1.720
-     3    0.49062249    2.14783101    1.24994853     1.300
-     4    0.64785666    1.39515762   -2.07316991     1.300
-     5   -2.28370847    0.99408142   -0.37629664     1.300
-     6    0.65860543   -2.92882065    0.49029853     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   178 )     178
-    2 (     26,   424 )     424
-    3 (      8,    78 )      78
-    4 (     12,   152 )     152
-    5 (     14,   141 )     141
-    6 (     28,   481 )     481
- number of -cosmo- surface points =      110
- molecular surface =     90.610 angstrom**2
- molecular volume  =     55.897 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     163.9s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     163.9s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.901D+04 #integrals = 1.760D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6369635073  1.21D-04  3.94D-05    160.8
-                 2     -595.6369635473  4.09D-06  2.30D-06    160.9
-                 3     -595.6369635340  1.30D-06  4.88D-07    161.0
-                 4     -595.6369635123  7.47D-07  4.22D-07    161.1
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6369635123
- (electrostatic) solvation energy =       595.6369635123 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.636963512299
-      One-electron energy =  -1000.602813082773
-      Two-electron energy =    318.286384328258
- Nuclear repulsion energy =     80.211824869491
-             COSMO energy =      6.467640372724
-
-        Time for solution =      0.3s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0023
-    2  -25.9083
-    3  -11.2521
-    4  -10.3915
-    5   -7.8546
-    6   -7.8537
-    7   -7.8537
-    8   -1.3179
-    9   -0.9930
-   10   -0.9334
-   11   -0.6486
-   12   -0.6213
-   13   -0.4256
-   14   -0.4215
-   15   -0.4150
-   16   -0.3847
-   17   -0.3843
-   18   -0.3535
-   19    0.1245
-   20    0.3012
-   21    0.3499
-   22    0.4016
-   23    0.7386
-   24    0.8318
-   25    0.8382
-   26    0.9239
-   27    0.9401
-   28    0.9443
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.317902D+00
-              MO Center= -1.5D-02,  2.8D+00,  6.0D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.814474  2 F  s                 10     -0.251567  2 F  s          
-    11      0.233369  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.930432D-01
-              MO Center=  1.2D-01, -5.5D-01,  7.3D-02, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.430157  6 Cl s                 34      0.400357  6 Cl s          
-     6      0.377142  1 C  s                 26     -0.352347  6 Cl s          
-
- Vector   10  Occ=2.000000D+00  E=-9.334117D-01
-              MO Center=  3.5D-02, -1.4D-01,  6.0D-03, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.474591  1 C  s                 34     -0.391856  6 Cl s          
-    30     -0.359075  6 Cl s                 26      0.305692  6 Cl s          
-     2      0.186957  1 C  s                  1     -0.166240  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.486375D-01
-              MO Center= -1.1D-01,  1.0D+00,  4.4D-03, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.345788  1 C  pz                 9      0.253721  1 C  pz         
-    19      0.252929  3 H  s                  3      0.192212  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.212784D-01
-              MO Center= -2.8D-01,  7.5D-01, -3.8D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.349961  1 C  px                 7      0.257457  1 C  px         
-    21      0.233529  4 H  s                 23     -0.229306  5 H  s          
-     5     -0.209477  1 C  pz                22      0.162931  4 H  s          
-    24     -0.159854  5 H  s                  9     -0.154404  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.256068D-01
-              MO Center=  9.8D-02,  8.5D-01,  3.6D-01, r^2= 4.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.333261  6 Cl py                18      0.313260  2 F  pz         
-    36      0.305537  6 Cl py                14      0.257940  2 F  pz         
-    17      0.228358  2 F  py                 8     -0.218978  1 C  py         
-    13      0.187691  2 F  py                28     -0.158164  6 Cl py         
-    16      0.150131  2 F  px         
-
- Vector   14  Occ=2.000000D+00  E=-4.215169D-01
-              MO Center= -1.7D-02,  2.8D+00,  6.0D-01, r^2= 5.6D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.536372  2 F  px                12      0.439992  2 F  px         
-    18     -0.320432  2 F  pz                14     -0.262768  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.149805D-01
-              MO Center=  1.2D-02,  2.3D+00,  5.4D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.380232  2 F  pz                17     -0.342202  2 F  py         
-    14      0.312989  2 F  pz                13     -0.283983  2 F  py         
-    16      0.281311  2 F  px                12      0.231958  2 F  px         
-    20      0.185646  3 H  s                  6     -0.178379  1 C  s          
-    36     -0.161859  6 Cl py                32     -0.154834  6 Cl py         
-
- Vector   16  Occ=2.000000D+00  E=-3.846680D-01
-              MO Center=  3.4D-01, -1.5D+00,  2.6D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.527287  6 Cl pz                33      0.517419  6 Cl pz         
-    29     -0.245717  6 Cl pz                35      0.208224  6 Cl px         
-    31      0.203773  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.842942D-01
-              MO Center=  3.4D-01, -1.5D+00,  2.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.525500  6 Cl px                31      0.516845  6 Cl px         
-    27     -0.245288  6 Cl px                37     -0.214352  6 Cl pz         
-    33     -0.210931  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.534627D-01
-              MO Center=  1.7D-01,  6.0D-01,  4.3D-01, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36     -0.432913  6 Cl py                17      0.413384  2 F  py         
-    32     -0.389635  6 Cl py                13      0.330629  2 F  py         
-    28      0.186680  6 Cl py                18      0.167536  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.245321D-01
-              MO Center= -1.5D-01,  8.7D-01, -9.9D-02, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.688729  1 C  py                 4      0.430686  1 C  py         
-    36      0.276133  6 Cl py                17      0.226571  2 F  py         
-    32      0.181707  6 Cl py                 7     -0.160762  1 C  px         
-    13      0.153950  2 F  py         
-
- Vector   20  Occ=0.000000D+00  E= 3.011565D-01
-              MO Center= -3.9D-01,  6.3D-01, -5.9D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.143847  1 C  s                 22     -1.330024  4 H  s          
-    24     -1.318718  5 H  s                 20     -0.452867  3 H  s          
-     9     -0.419348  1 C  pz                 8     -0.251974  1 C  py         
-     7     -0.201412  1 C  px                 1     -0.154585  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.499498D-01
-              MO Center= -4.3D-01,  6.3D-01, -6.4D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.547382  4 H  s                 24     -1.550159  5 H  s          
-     7     -1.235919  1 C  px                 9      0.728739  1 C  pz         
-     3     -0.262816  1 C  px                 8     -0.165828  1 C  py         
-     5      0.154721  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 4.015941D-01
-              MO Center=  2.7D-01,  1.1D+00,  6.8D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.403901  3 H  s                  9     -1.321566  1 C  pz         
-     6     -0.938214  1 C  s                  7     -0.723537  1 C  px         
-    24     -0.572394  5 H  s                 22     -0.534130  4 H  s          
-     8     -0.470326  1 C  py                 5     -0.201819  1 C  pz         
-    15     -0.175110  2 F  s          
-
- Vector   23  Occ=0.000000D+00  E= 7.385595D-01
-              MO Center=  4.1D-01, -1.8D+00,  3.1D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.743551  6 Cl s                 34     -1.612214  6 Cl s          
-    26     -0.414188  6 Cl s                 32     -0.322262  6 Cl py         
-    36      0.292566  6 Cl py                 6     -0.257637  1 C  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.317931D-01
-              MO Center=  1.4D-01, -8.8D-01,  8.2D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.946458  6 Cl pz                37     -0.840310  6 Cl pz         
-     9     -0.777976  1 C  pz                31      0.331057  6 Cl px         
-     5      0.326040  1 C  pz                19      0.326034  3 H  s          
-     7     -0.298187  1 C  px                32      0.293017  6 Cl py         
-    35     -0.293719  6 Cl px                29     -0.277088  6 Cl pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.381988D-01
-              MO Center=  2.5D-01, -9.0D-01,  1.8D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.973993  6 Cl px                35     -0.872515  6 Cl px         
-     7     -0.682303  1 C  px                33     -0.394076  6 Cl pz         
-    37      0.354043  6 Cl pz                 3      0.299765  1 C  px         
-    23     -0.295376  5 H  s                 27     -0.284555  6 Cl px         
-    21      0.259334  4 H  s                  9      0.253033  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 9.239479D-01
-              MO Center=  1.9D-01, -1.0D+00,  1.1D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36     -1.158501  6 Cl py                32      1.107843  6 Cl py         
-    34     -0.492765  6 Cl s                 30      0.451676  6 Cl s          
-    28     -0.313885  6 Cl py                 8     -0.302443  1 C  py         
-    21      0.298098  4 H  s                 23      0.286128  5 H  s          
-    35      0.261057  6 Cl px                31     -0.253199  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.400852D-01
-              MO Center=  5.2D-02,  2.7D-01,  7.4D-03, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.249955  1 C  px                35     -0.663540  6 Cl px         
-     3     -0.653392  1 C  px                31      0.611579  6 Cl px         
-    23      0.452063  5 H  s                  9     -0.375273  1 C  pz         
-    21     -0.350072  4 H  s                 37      0.209579  6 Cl pz         
-     8      0.201253  1 C  py                 5      0.199981  1 C  pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.443375D-01
-              MO Center= -1.5D-01,  7.4D-02, -1.3D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.308951  1 C  pz                37     -0.700164  6 Cl pz         
-     5     -0.669953  1 C  pz                33      0.653313  6 Cl pz         
-     7      0.404146  1 C  px                19     -0.405876  3 H  s          
-    21      0.291984  4 H  s                 20     -0.242630  3 H  s          
-     3     -0.228806  1 C  px                35     -0.220103  6 Cl px         
-
-
- center of mass
- --------------
- x =   0.24626563 y =   0.31030357 z =   0.48823227
-
- moments of inertia (a.u.)
- ------------------
-         884.774678515493          82.709163700013          -4.031566115038
-          82.709163700013          43.184629812938         -47.731412303218
-          -4.031566115038         -47.731412303218         878.602429505086
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.36   1.99  0.44  1.43  1.12  1.38
-    2 F    9     9.70   1.98  0.43  2.45  1.57  3.26
-    3 H    1     0.66   0.49  0.17
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.71   0.48  0.23
-    6 Cl  17    17.85   2.00  1.96  5.91  1.06  2.94  0.98  3.01
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.782458      0.000000      7.621610
-     1   0 1 0     -0.325227      0.000000     11.739162
-     1   0 0 1     -1.488128      0.000000     15.433845
-
-     2   2 0 0    -19.765032      0.000000     14.049510
-     2   1 1 0      1.725353      0.000000    -37.866522
-     2   1 0 1     -0.240250      0.000000      6.087004
-     2   0 2 0    -46.325307      0.000000    419.055719
-     2   0 1 1     -3.185505      0.000000     26.462584
-     2   0 0 2    -20.534467      0.000000     22.759912
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.363541   1.582658  -0.345695    0.007674   0.011202   0.017121
-   2 F      -0.027578   5.277344   1.152495    0.010883   0.012704   0.022232
-   3 H       0.490622   2.147831   1.249949   -0.025452   0.000990  -0.044202
-   4 H       0.647857   1.395158  -2.073170   -0.001885  -0.014166   0.004652
-   5 H      -2.283708   0.994081  -0.376297    0.008604  -0.013213  -0.001459
-   6 Cl      0.658605  -2.928821   0.490299    0.000177   0.002483   0.001655
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     5
- neb: final energy  -595.63696351229930     
- neb: running bead                     6
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.36657002    1.35089568   -0.40334182     2.000
-     2    0.12115890    5.37351151    1.43223097     1.720
-     3    0.38507164    2.28517042    1.10810577     1.300
-     4    0.61660834    1.29967176   -2.15437040     1.300
-     5   -2.32224437    0.90381794   -0.46249739     1.300
-     6    0.68823203   -2.74481588    0.57745384     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   177 )     177
-    2 (     26,   444 )     444
-    3 (      7,    47 )      47
-    4 (     13,   155 )     155
-    5 (     14,   148 )     148
-    6 (     28,   475 )     475
- number of -cosmo- surface points =      109
- molecular surface =     90.502 angstrom**2
- molecular volume  =     55.871 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     164.7s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     164.7s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 110 long, buffer is 109
-rtdb_seq_get: "cosmo:qrawe" is 110 long, buffer is 109
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.896D+04 #integrals = 1.776D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6348072021  1.43D-04  5.34D-05    161.7
-                 2     -595.6348067943  7.17D-06  3.41D-06    161.8
-                 3     -595.6348069623  1.97D-06  7.88D-07    161.8
-                 4     -595.6348068315  1.09D-06  5.39D-07    161.9
-                 5     -595.6348067435  5.97D-07  3.24D-07    162.0
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6348067435
- (electrostatic) solvation energy =       595.6348067435 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.634806743549
-      One-electron energy =  -1001.802065330309
-      Two-electron energy =    318.907889929511
- Nuclear repulsion energy =     80.837533169917
-             COSMO energy =      6.421835487332
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0320
-    2  -25.8455
-    3  -11.2408
-    4  -10.4216
-    5   -7.8849
-    6   -7.8832
-    7   -7.8832
-    8   -1.2701
-    9   -1.0206
-   10   -0.9298
-   11   -0.6344
-   12   -0.6185
-   13   -0.4306
-   14   -0.4061
-   15   -0.4048
-   16   -0.3752
-   17   -0.3705
-   18   -0.3412
-   19    0.1200
-   20    0.3030
-   21    0.3495
-   22    0.4428
-   23    0.7344
-   24    0.8167
-   25    0.8243
-   26    0.9064
-   27    0.9426
-   28    0.9525
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.270093D+00
-              MO Center=  6.4D-02,  2.8D+00,  7.5D-01, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.820283  2 F  s                 10     -0.251929  2 F  s          
-    11      0.230168  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.020607D+00
-              MO Center=  1.9D-01, -7.9D-01,  1.4D-01, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.478570  6 Cl s                 34      0.429496  6 Cl s          
-    26     -0.388332  6 Cl s                  6      0.329639  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.297830D-01
-              MO Center= -4.0D-02,  1.1D-01, -7.6D-02, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.535512  1 C  s                 34     -0.344653  6 Cl s          
-    30     -0.307179  6 Cl s                 26      0.260918  6 Cl s          
-     2      0.199275  1 C  s                  1     -0.182075  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.343861D-01
-              MO Center= -1.1D-01,  9.1D-01, -2.3D-02, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.338674  1 C  pz                 9      0.263230  1 C  pz         
-    19      0.250409  3 H  s                  3      0.178396  1 C  px         
-     4      0.153010  1 C  py         
-
- Vector   12  Occ=2.000000D+00  E=-6.184800D-01
-              MO Center= -2.9D-01,  6.3D-01, -4.1D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.349110  1 C  px                 7      0.259291  1 C  px         
-    21      0.231319  4 H  s                 23     -0.229294  5 H  s          
-     5     -0.203875  1 C  pz                22      0.164209  4 H  s          
-    24     -0.160471  5 H  s                  9     -0.151352  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.305813D-01
-              MO Center=  2.3D-01, -6.2D-01,  2.6D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.466344  6 Cl py                36      0.434825  6 Cl py         
-    28     -0.221874  6 Cl py                 8     -0.177421  1 C  py         
-    17      0.160190  2 F  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.061232D-01
-              MO Center=  3.6D-01, -1.4D+00,  3.1D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.498240  6 Cl pz                37      0.487077  6 Cl pz         
-    31      0.257445  6 Cl px                35      0.251768  6 Cl px         
-    29     -0.234600  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.048232D-01
-              MO Center=  3.5D-01, -1.4D+00,  3.0D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.502002  6 Cl px                35      0.490713  6 Cl px         
-    33     -0.271060  6 Cl pz                37     -0.264927  6 Cl pz         
-    27     -0.236177  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.752201D-01
-              MO Center=  6.3D-02,  2.8D+00,  7.5D-01, r^2= 4.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.548915  2 F  px                12      0.439890  2 F  px         
-    18     -0.318279  2 F  pz                14     -0.255063  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.705355D-01
-              MO Center=  7.0D-02,  2.7D+00,  7.4D-01, r^2= 8.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.496899  2 F  pz                14      0.396685  2 F  pz         
-    16      0.316450  2 F  px                12      0.254092  2 F  px         
-    20      0.233249  3 H  s                 17     -0.196260  2 F  py         
-     6     -0.178972  1 C  s                 13     -0.166736  2 F  py         
-
- Vector   18  Occ=2.000000D+00  E=-3.412390D-01
-              MO Center=  1.0D-01,  2.1D+00,  6.5D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.534629  2 F  py                13      0.429688  2 F  py         
-    36     -0.250906  6 Cl py                 6      0.219315  1 C  s          
-    32     -0.214883  6 Cl py                18      0.198548  2 F  pz         
-     9      0.156988  1 C  pz                14      0.156639  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.200040D-01
-              MO Center= -9.8D-02,  4.2D-01, -1.1D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.743370  1 C  py                36      0.415800  6 Cl py         
-     4      0.406033  1 C  py                32      0.236109  6 Cl py         
-     6     -0.189926  1 C  s                  7     -0.180958  1 C  px         
-    34      0.167744  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.030434D-01
-              MO Center= -4.1D-01,  5.8D-01, -6.8D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.099462  1 C  s                 22     -1.382316  4 H  s          
-    24     -1.329853  5 H  s                  9     -0.546465  1 C  pz         
-    20     -0.313392  3 H  s                  7     -0.269148  1 C  px         
-     1     -0.150895  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.494922D-01
-              MO Center= -4.8D-01,  5.8D-01, -6.8D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.577681  5 H  s                 22      1.534816  4 H  s          
-     7     -1.261525  1 C  px                 9      0.724855  1 C  pz         
-     3     -0.256819  1 C  px                 8     -0.168344  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.428352D-01
-              MO Center=  2.4D-01,  1.2D+00,  6.4D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.458829  3 H  s                  9     -1.247012  1 C  pz         
-     6     -1.087011  1 C  s                  8     -0.680134  1 C  py         
-     7     -0.644004  1 C  px                24     -0.471911  5 H  s          
-    22     -0.442342  4 H  s                 15     -0.304084  2 F  s          
-    17      0.270489  2 F  py                 5     -0.192990  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.344138D-01
-              MO Center=  4.5D-01, -1.7D+00,  3.8D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.724480  6 Cl s                 34     -1.626158  6 Cl s          
-    26     -0.402871  6 Cl s                 32     -0.392665  6 Cl py         
-    36      0.324368  6 Cl py                 6     -0.219237  1 C  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.167500D-01
-              MO Center=  2.2D-01, -9.4D-01,  1.7D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.932283  6 Cl pz                37     -0.821116  6 Cl pz         
-     9     -0.578251  1 C  pz                32      0.384432  6 Cl py         
-    31      0.380638  6 Cl px                36     -0.361193  6 Cl py         
-    35     -0.331955  6 Cl px                19      0.310071  3 H  s          
-     5      0.279830  1 C  pz                 8     -0.274306  1 C  py         
-
- Vector   25  Occ=0.000000D+00  E= 8.242807D-01
-              MO Center=  2.7D-01, -9.7D-01,  2.2D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.979884  6 Cl px                35     -0.877386  6 Cl px         
-     7     -0.545152  1 C  px                33     -0.465076  6 Cl pz         
-    37      0.418802  6 Cl pz                27     -0.285527  6 Cl px         
-     3      0.260314  1 C  px                23     -0.258843  5 H  s          
-     9      0.255085  1 C  pz                21      0.246607  4 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 9.064434D-01
-              MO Center=  1.4D-01, -7.1D-01,  6.9D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.215797  6 Cl py                32     -1.000879  6 Cl py         
-    34      0.806549  6 Cl s                 30     -0.645243  6 Cl s          
-     8      0.635158  1 C  py                35     -0.346583  6 Cl px         
-     9     -0.295199  1 C  pz                31      0.294989  6 Cl px         
-    21     -0.290279  4 H  s                 37     -0.291531  6 Cl pz         
-
- Vector   27  Occ=0.000000D+00  E= 9.426353D-01
-              MO Center=  1.2D-02,  2.9D-01,  2.4D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.248212  1 C  px                 3     -0.635160  1 C  px         
-    35     -0.615181  6 Cl px                 9     -0.590286  1 C  pz         
-    31      0.515809  6 Cl px                23      0.450529  5 H  s          
-    21     -0.404802  4 H  s                 37      0.305494  6 Cl pz         
-     5      0.301240  1 C  pz                33     -0.257911  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.524703D-01
-              MO Center= -1.3D-01,  6.7D-02, -1.9D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.274311  1 C  pz                37     -0.664980  6 Cl pz         
-     5     -0.661618  1 C  pz                 7      0.564421  1 C  px         
-    33      0.562762  6 Cl pz                 8      0.433173  1 C  py         
-    19     -0.430955  3 H  s                  3     -0.314362  1 C  px         
-    35     -0.305924  6 Cl px                20     -0.261636  3 H  s          
-
-
- center of mass
- --------------
- x =   0.29915281 y =   0.38903198 z =   0.59489625
-
- moments of inertia (a.u.)
- ------------------
-         865.572198164526          68.082054594818          -6.864130835555
-          68.082054594818          52.546938788674         -67.591592406988
-          -6.864130835555         -67.591592406988         849.521908072568
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.44   1.99  0.43  1.45  1.17  1.41
-    2 F    9     9.80   1.98  0.42  2.47  1.58  3.35
-    3 H    1     0.65   0.46  0.19
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.71   0.48  0.23
-    6 Cl  17    17.68   2.00  1.96  5.91  1.07  2.94  0.95  2.85
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.840415      0.000000      9.270390
-     1   0 1 0     -1.649250      0.000000     14.293768
-     1   0 0 1     -1.867946      0.000000     18.777981
-
-     2   2 0 0    -19.593008      0.000000     14.911938
-     2   1 1 0      0.681275      0.000000    -29.643485
-     2   1 0 1     -0.438102      0.000000      9.377373
-     2   0 2 0    -47.955653      0.000000    406.627428
-     2   0 1 1     -5.398500      0.000000     38.364897
-     2   0 0 2    -21.241366      0.000000     31.189492
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.366570   1.350896  -0.403342   -0.007407   0.054647  -0.010435
-   2 F       0.121159   5.373512   1.432231    0.001547   0.003139   0.004416
-   3 H       0.385072   2.285170   1.108106   -0.014813  -0.025460  -0.032771
-   4 H       0.616608   1.299672  -2.154370   -0.001012  -0.007657   0.006174
-   5 H      -2.322244   0.903818  -0.462497    0.019459  -0.013555   0.029887
-   6 Cl      0.688232  -2.744816   0.577454    0.002227  -0.011114   0.002729
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     6
- neb: final energy  -595.63480674354889     
- neb: running bead                     7
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.38328874    1.18260522   -0.46731323     2.000
-     2    0.28886857    5.45540506    1.74267545     1.720
-     3    0.27139938    2.38638752    0.94377770     1.300
-     4    0.57616930    1.18727547   -2.24215782     1.300
-     5   -2.36094276    0.80045994   -0.56913121     1.300
-     6    0.73005077   -2.54388178    0.68973007     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   177 )     177
-    2 (     28,   464 )     464
-    3 (      5,    25 )      25
-    4 (     14,   158 )     158
-    5 (     14,   152 )     152
-    6 (     27,   461 )     461
- number of -cosmo- surface points =      110
- molecular surface =     90.011 angstrom**2
- molecular volume  =     55.532 angstrom**3
- G(cav/disp)       =      1.310 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     165.7s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     165.7s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.881D+04 #integrals = 1.769D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6424669306  1.54D-04  6.10D-05    162.6
-                 2     -595.6424672150  2.26D-06  1.43D-06    162.7
-                 3     -595.6424671309  1.28D-06  6.09D-07    162.8
-                 4     -595.6424670875  1.10D-06  4.41D-07    162.9
-                 5     -595.6424670216  8.10D-07  4.28D-07    162.9
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6424670216
- (electrostatic) solvation energy =       595.6424670216 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.642467021603
-      One-electron energy =  -1003.193801870376
-      Two-electron energy =    319.546902199927
- Nuclear repulsion energy =     81.594875035179
-             COSMO energy =      6.409557613667
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0549
-    2  -25.8213
-    3  -11.2270
-    4  -10.4454
-    5   -7.9089
-    6   -7.9065
-    7   -7.9065
-    8   -1.2489
-    9   -1.0469
-   10   -0.9216
-   11   -0.6179
-   12   -0.6089
-   13   -0.4504
-   14   -0.4217
-   15   -0.4199
-   16   -0.3562
-   17   -0.3543
-   18   -0.3329
-   19    0.1331
-   20    0.3055
-   21    0.3479
-   22    0.4807
-   23    0.7315
-   24    0.8105
-   25    0.8168
-   26    0.8845
-   27    0.9467
-   28    0.9595
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.248936D+00
-              MO Center=  1.5D-01,  2.9D+00,  9.2D-01, r^2= 3.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.822436  2 F  s                 10     -0.252342  2 F  s          
-    11      0.229651  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.046871D+00
-              MO Center=  2.2D-01, -8.2D-01,  1.9D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.498842  6 Cl s                 34      0.430534  6 Cl s          
-    26     -0.401414  6 Cl s                  6      0.313967  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.216406D-01
-              MO Center= -8.0D-02,  1.7D-01, -1.3D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.570175  1 C  s                 34     -0.328108  6 Cl s          
-    30     -0.287458  6 Cl s                 26      0.242028  6 Cl s          
-     2      0.194929  1 C  s                  1     -0.186638  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.178677D-01
-              MO Center= -1.4D-01,  8.2D-01, -4.4D-02, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.309302  1 C  pz                 9      0.256639  1 C  pz         
-    19      0.244602  3 H  s                  4      0.187362  1 C  py         
-     3      0.180972  1 C  px                 8      0.150813  1 C  py         
-
- Vector   12  Occ=2.000000D+00  E=-6.088526D-01
-              MO Center= -2.8D-01,  5.3D-01, -4.5D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.331526  1 C  px                 7      0.253363  1 C  px         
-    21      0.233255  4 H  s                 23     -0.217316  5 H  s          
-     5     -0.215299  1 C  pz                22      0.170785  4 H  s          
-     9     -0.166460  1 C  pz                24     -0.160483  5 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.504415D-01
-              MO Center=  2.5D-01, -7.9D-01,  2.5D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.473857  6 Cl py                36      0.418296  6 Cl py         
-    28     -0.224769  6 Cl py                 8     -0.184271  1 C  py         
-     4     -0.155939  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.216708D-01
-              MO Center=  3.7D-01, -1.2D+00,  3.7D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.487555  6 Cl pz                37      0.460834  6 Cl pz         
-    31      0.267977  6 Cl px                35      0.253482  6 Cl px         
-    29     -0.227890  6 Cl pz                32      0.156621  6 Cl py         
-
- Vector   15  Occ=2.000000D+00  E=-4.198558D-01
-              MO Center=  3.6D-01, -1.3D+00,  3.4D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.499239  6 Cl px                35      0.472326  6 Cl px         
-    33     -0.292356  6 Cl pz                37     -0.276409  6 Cl pz         
-    27     -0.233120  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.561604D-01
-              MO Center=  1.5D-01,  2.9D+00,  9.2D-01, r^2= 4.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.563900  2 F  px                12      0.448435  2 F  px         
-    18     -0.300686  2 F  pz                14     -0.239292  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.543244D-01
-              MO Center=  1.5D-01,  2.8D+00,  9.2D-01, r^2= 5.7D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.530082  2 F  pz                14      0.419038  2 F  pz         
-    16      0.305838  2 F  px                12      0.242777  2 F  px         
-    17     -0.180377  2 F  py                13     -0.150911  2 F  py         
-
- Vector   18  Occ=2.000000D+00  E=-3.328799D-01
-              MO Center=  1.5D-01,  2.5D+00,  8.2D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.552850  2 F  py                13      0.449872  2 F  py         
-     6      0.296049  1 C  s                 20     -0.264434  3 H  s          
-     9      0.194435  1 C  pz                18      0.189100  2 F  pz         
-    14      0.152919  2 F  pz                36     -0.150206  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 1.330867D-01
-              MO Center= -5.0D-02,  1.3D-01, -8.5D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.780267  1 C  py                36      0.536482  6 Cl py         
-     6     -0.402827  1 C  s                  4      0.364757  1 C  py         
-    34      0.275781  6 Cl s                 32      0.265479  6 Cl py         
-     7     -0.215494  1 C  px                 9     -0.202346  1 C  pz         
-    37     -0.162541  6 Cl pz                35     -0.156954  6 Cl px         
-
- Vector   20  Occ=0.000000D+00  E= 3.054585D-01
-              MO Center= -4.8D-01,  5.2D-01, -7.2D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.043831  1 C  s                 24     -1.384499  5 H  s          
-    22     -1.357342  4 H  s                  9     -0.619783  1 C  pz         
-     7     -0.357684  1 C  px                20     -0.219014  3 H  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.479432D-01
-              MO Center= -4.5D-01,  5.2D-01, -7.4D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.551263  4 H  s                 24     -1.525096  5 H  s          
-     7     -1.255668  1 C  px                 9      0.728727  1 C  pz         
-     3     -0.251318  1 C  px                 8     -0.162822  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.807295D-01
-              MO Center=  1.7D-01,  1.2D+00,  5.4D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.420706  3 H  s                  6     -1.140481  1 C  s          
-     9     -1.140073  1 C  pz                 8     -0.846438  1 C  py         
-     7     -0.550715  1 C  px                24     -0.385152  5 H  s          
-    22     -0.364318  4 H  s                 15     -0.348251  2 F  s          
-    17      0.327029  2 F  py                 5     -0.187425  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.315397D-01
-              MO Center=  4.9D-01, -1.7D+00,  4.7D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.705621  6 Cl s                 34     -1.647801  6 Cl s          
-    32     -0.434840  6 Cl py                26     -0.391671  6 Cl s          
-    36      0.325658  6 Cl py                 6     -0.198893  1 C  s          
-     8     -0.158699  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.104505D-01
-              MO Center=  2.8D-01, -9.7D-01,  2.7D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.918892  6 Cl pz                37     -0.811009  6 Cl pz         
-    32      0.490846  6 Cl py                36     -0.481042  6 Cl py         
-    31      0.400366  6 Cl px                 9     -0.395613  1 C  pz         
-    35     -0.346897  6 Cl px                 8     -0.287034  1 C  py         
-    19      0.284301  3 H  s                 29     -0.267447  6 Cl pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.168316D-01
-              MO Center=  3.1D-01, -1.0D+00,  2.8D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.997295  6 Cl px                35     -0.902338  6 Cl px         
-    33     -0.512935  6 Cl pz                37      0.466648  6 Cl pz         
-     7     -0.405840  1 C  px                27     -0.289310  6 Cl px         
-    23     -0.228790  5 H  s                 21      0.223266  4 H  s          
-     3      0.216388  1 C  px                 9      0.209619  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.845433D-01
-              MO Center=  1.4D-01, -6.3D-01,  9.1D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.240081  6 Cl py                34      1.051755  6 Cl s          
-    32     -0.896613  6 Cl py                 8      0.846873  1 C  py         
-    30     -0.761032  6 Cl s                 37     -0.486304  6 Cl pz         
-    35     -0.440557  6 Cl px                33      0.379255  6 Cl pz         
-     4     -0.338173  1 C  py                31      0.337110  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.467164D-01
-              MO Center= -2.9D-02,  3.3D-01, -5.7D-03, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.249534  1 C  px                 9     -0.673092  1 C  pz         
-     3     -0.639557  1 C  px                35     -0.582317  6 Cl px         
-    23      0.458133  5 H  s                 21     -0.441894  4 H  s          
-    31      0.437550  6 Cl px                 5      0.346243  1 C  pz         
-    37      0.321979  6 Cl pz                33     -0.244408  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.595121D-01
-              MO Center= -1.5D-01,  1.3D-01, -2.5D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.268735  1 C  pz                 5     -0.666991  1 C  pz         
-     7      0.626855  1 C  px                37     -0.586186  6 Cl pz         
-     8      0.545589  1 C  py                33      0.441122  6 Cl pz         
-    19     -0.431226  3 H  s                  3     -0.342725  1 C  px         
-    35     -0.281731  6 Cl px                21      0.275654  4 H  s          
-
-
- center of mass
- --------------
- x =   0.36080785 y =   0.48248457 z =   0.72092631
-
- moments of inertia (a.u.)
- ------------------
-         847.629645979378          53.015384071870         -11.686199316015
-          53.015384071870          66.417503683714         -87.760353455190
-         -11.686199316015         -87.760353455190         819.273815203610
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.56   1.99  0.40  1.48  1.21  1.48
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.37
-    3 H    1     0.65   0.45  0.20
-    4 H    1     0.72   0.48  0.25
-    5 H    1     0.72   0.48  0.25
-    6 Cl  17    17.52   2.00  1.96  5.91  1.09  2.95  0.93  2.69
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.891311      0.000000     11.197574
-     1   0 1 0     -2.572896      0.000000     17.322410
-     1   0 0 1     -2.169642      0.000000     22.738099
-
-     2   2 0 0    -19.614982      0.000000     16.672707
-     2   1 1 0     -0.402443      0.000000    -20.666493
-     2   1 0 1     -0.750128      0.000000     14.473443
-     2   0 2 0    -48.194718      0.000000    394.002222
-     2   0 1 1     -7.353729      0.000000     51.553656
-     2   0 0 2    -22.185468      0.000000     42.971816
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.383289   1.182605  -0.467313    0.001723   0.050222   0.014184
-   2 F       0.288869   5.455405   1.742675   -0.001328   0.004606  -0.000578
-   3 H       0.271399   2.386388   0.943778   -0.008124  -0.031824  -0.023290
-   4 H       0.576169   1.187275  -2.242158    0.000145  -0.003883   0.004201
-   5 H      -2.360943   0.800460  -0.569131    0.004513  -0.004302   0.002280
-   6 Cl      0.730051  -2.543882   0.689730    0.003071  -0.014818   0.003203
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     7
- neb: final energy  -595.64246702160290     
- neb: running bead                     8
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.41607667    1.07679466   -0.55205753     2.000
-     2    0.45735410    5.53450557    2.05631942     1.720
-     3    0.16023426    2.45232576    0.77777398     1.300
-     4    0.53423502    1.07200921   -2.33361385     1.300
-     5   -2.39336722    0.68517973   -0.67206867     1.300
-     6    0.77987704   -2.35256350    0.82122760     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   183 )     183
-    2 (     28,   481 )     481
-    3 (      3,     5 )       5
-    4 (     14,   161 )     161
-    5 (     14,   153 )     153
-    6 (     25,   451 )     451
- number of -cosmo- surface points =      106
- molecular surface =     90.113 angstrom**2
- molecular volume  =     55.618 angstrom**3
- G(cav/disp)       =      1.311 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     166.7s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     166.7s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 110 long, buffer is 106
-rtdb_seq_get: "cosmo:qrawe" is 110 long, buffer is 106
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.846D+04 #integrals = 1.755D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6491811512  1.09D-04  4.50D-05    163.6
-                 2     -595.6491810923  1.97D-06  1.41D-06    163.6
-                 3     -595.6491810393  8.42D-07  2.71D-07    163.7
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6491810393
- (electrostatic) solvation energy =       595.6491810393 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.649181039275
-      One-electron energy =  -1003.794170259212
-      Two-electron energy =    319.776130094898
- Nuclear repulsion energy =     81.935009956840
-             COSMO energy =      6.433849168199
-
-        Time for solution =      0.3s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0671
-    2  -25.8148
-    3  -11.2223
-    4  -10.4585
-    5   -7.9221
-    6   -7.9193
-    7   -7.9193
-    8   -1.2412
-    9   -1.0658
-   10   -0.9175
-   11   -0.6109
-   12   -0.6064
-   13   -0.4668
-   14   -0.4294
-   15   -0.4275
-   16   -0.3505
-   17   -0.3500
-   18   -0.3316
-   19    0.1463
-   20    0.3074
-   21    0.3467
-   22    0.4820
-   23    0.7304
-   24    0.8091
-   25    0.8133
-   26    0.8725
-   27    0.9469
-   28    0.9622
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.241243D+00
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 3.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.824775  2 F  s                 10     -0.252799  2 F  s          
-    11      0.229838  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.065821D+00
-              MO Center=  2.4D-01, -7.6D-01,  2.3D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.502639  6 Cl s                 34      0.419851  6 Cl s          
-    26     -0.402193  6 Cl s                  6      0.317832  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.174661D-01
-              MO Center= -9.3D-02,  1.6D-01, -1.5D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.580483  1 C  s                 34     -0.331475  6 Cl s          
-    30     -0.289149  6 Cl s                 26      0.241299  6 Cl s          
-     2      0.188876  1 C  s                  1     -0.186099  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.108651D-01
-              MO Center= -1.5D-01,  7.4D-01, -9.0D-02, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.293694  1 C  pz                 9      0.250211  1 C  pz         
-    19      0.241704  3 H  s                  4      0.211330  1 C  py         
-     8      0.179931  1 C  py                 3      0.165246  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.064318D-01
-              MO Center= -2.8D-01,  4.5D-01, -4.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.328151  1 C  px                 7      0.257637  1 C  px         
-    21      0.228366  4 H  s                 23     -0.213616  5 H  s          
-     5     -0.209290  1 C  pz                22      0.167058  4 H  s          
-     9     -0.166141  1 C  pz                24     -0.157961  5 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.667755D-01
-              MO Center=  2.5D-01, -7.5D-01,  2.6D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.455192  6 Cl py                36      0.379082  6 Cl py         
-    28     -0.215236  6 Cl py                 8     -0.193429  1 C  py         
-     4     -0.174369  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.293704D-01
-              MO Center=  3.9D-01, -1.1D+00,  4.3D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.472025  6 Cl pz                37      0.438021  6 Cl pz         
-    31      0.252186  6 Cl px                35      0.234297  6 Cl px         
-    32      0.225289  6 Cl py                29     -0.219629  6 Cl pz         
-    36      0.209447  6 Cl py         
-
- Vector   15  Occ=2.000000D+00  E=-4.275084D-01
-              MO Center=  3.8D-01, -1.2D+00,  3.9D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.501146  6 Cl px                35      0.466092  6 Cl px         
-    33     -0.293963  6 Cl pz                37     -0.273037  6 Cl pz         
-    27     -0.232998  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.505287D-01
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.636205  2 F  px                12      0.504933  2 F  px         
-
- Vector   17  Occ=2.000000D+00  E=-3.499512D-01
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.6D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.586503  2 F  pz                14      0.464478  2 F  pz         
-    17     -0.251133  2 F  py                13     -0.202308  2 F  py         
-
- Vector   18  Occ=2.000000D+00  E=-3.315831D-01
-              MO Center=  2.2D-01,  2.6D+00,  9.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.537917  2 F  py                13      0.439364  2 F  py         
-    20     -0.318052  3 H  s                  6      0.312904  1 C  s          
-    18      0.228883  2 F  pz                 9      0.187663  1 C  pz         
-    14      0.187427  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.462711D-01
-              MO Center= -2.1D-02, -3.9D-03, -6.5D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.782429  1 C  py                36      0.605045  6 Cl py         
-     6     -0.571081  1 C  s                 34      0.365636  6 Cl s          
-     4      0.329804  1 C  py                 9     -0.279566  1 C  pz         
-    32      0.270671  6 Cl py                 7     -0.259983  1 C  px         
-    37     -0.238092  6 Cl pz                35     -0.207257  6 Cl px         
-
- Vector   20  Occ=0.000000D+00  E= 3.074133D-01
-              MO Center= -5.0D-01,  4.5D-01, -7.7D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.020240  1 C  s                 24     -1.396320  5 H  s          
-    22     -1.354041  4 H  s                  9     -0.653622  1 C  pz         
-     7     -0.385139  1 C  px                20     -0.191318  3 H  s          
-    30      0.164217  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.467045D-01
-              MO Center= -4.6D-01,  4.6D-01, -7.9D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.553198  4 H  s                 24     -1.512416  5 H  s          
-     7     -1.257700  1 C  px                 9      0.730219  1 C  pz         
-     3     -0.247404  1 C  px                 8     -0.165589  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.819785D-01
-              MO Center=  9.6D-02,  1.2D+00,  4.2D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.280048  3 H  s                  6     -1.065134  1 C  s          
-     9     -1.033616  1 C  pz                 8     -0.905494  1 C  py         
-     7     -0.471524  1 C  px                24     -0.351282  5 H  s          
-    22     -0.342663  4 H  s                 15     -0.308059  2 F  s          
-    17      0.304475  2 F  py                 5     -0.183585  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.303653D-01
-              MO Center=  5.2D-01, -1.5D+00,  5.6D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.694908  6 Cl s                 34     -1.670007  6 Cl s          
-    32     -0.443694  6 Cl py                26     -0.384598  6 Cl s          
-    36      0.307365  6 Cl py                 8     -0.196066  1 C  py         
-    33      0.184908  6 Cl pz                 6     -0.179673  1 C  s          
-    31      0.160241  6 Cl px         
-
- Vector   24  Occ=0.000000D+00  E= 8.090656D-01
-              MO Center=  3.3D-01, -9.6D-01,  3.5D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.902686  6 Cl pz                37     -0.801734  6 Cl pz         
-    32      0.584287  6 Cl py                36     -0.574707  6 Cl py         
-    31      0.383166  6 Cl px                35     -0.332776  6 Cl px         
-     9     -0.291518  1 C  pz                 8     -0.273707  1 C  py         
-    19      0.261617  3 H  s                 29     -0.261726  6 Cl pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.132761D-01
-              MO Center=  3.4D-01, -9.9D-01,  3.5D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.010702  6 Cl px                35     -0.922215  6 Cl px         
-    33     -0.526160  6 Cl pz                37      0.483142  6 Cl pz         
-     7     -0.331946  1 C  px                27     -0.292285  6 Cl px         
-    23     -0.212122  5 H  s                 21      0.208673  4 H  s          
-     3      0.191210  1 C  px                 9      0.177734  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.725293D-01
-              MO Center=  1.7D-01, -6.3D-01,  1.5D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.241944  6 Cl py                34      1.200173  6 Cl s          
-     8      0.916783  1 C  py                32     -0.837157  6 Cl py         
-    30     -0.819655  6 Cl s                 37     -0.624436  6 Cl pz         
-    35     -0.518378  6 Cl px                33      0.453901  6 Cl pz         
-    31      0.371356  6 Cl px                 4     -0.340396  1 C  py         
-
- Vector   27  Occ=0.000000D+00  E= 9.469285D-01
-              MO Center= -5.4D-02,  3.5D-01, -5.1D-02, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.272569  1 C  px                 9     -0.677348  1 C  pz         
-     3     -0.654776  1 C  px                35     -0.572755  6 Cl px         
-    23      0.470279  5 H  s                 21     -0.450447  4 H  s          
-    31      0.396046  6 Cl px                 5      0.345693  1 C  pz         
-    37      0.313181  6 Cl pz                33     -0.218840  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.621768D-01
-              MO Center= -1.8D-01,  1.5D-01, -2.9D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.269138  1 C  pz                 5     -0.666098  1 C  pz         
-     8      0.657102  1 C  py                 7      0.594281  1 C  px         
-    37     -0.532873  6 Cl pz                19     -0.444200  3 H  s          
-    33      0.363527  6 Cl pz                36     -0.339465  6 Cl py         
-     3     -0.322827  1 C  px                21      0.293745  4 H  s          
-
-
- center of mass
- --------------
- x =   0.42404667 y =   0.58043020 z =   0.85394278
-
- moments of inertia (a.u.)
- ------------------
-         837.653963052360          39.104923402819         -18.527659381463
-          39.104923402819          84.819106948375        -106.263819515227
-         -18.527659381463        -106.263819515227         794.836187096742
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.64   1.99  0.38  1.50  1.23  1.54
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.38
-    3 H    1     0.67   0.44  0.23
-    4 H    1     0.72   0.48  0.25
-    5 H    1     0.72   0.48  0.25
-    6 Cl  17    17.41   2.00  1.96  5.91  1.10  2.96  0.91  2.58
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.002471      0.000000     13.178739
-     1   0 1 0     -3.152831      0.000000     20.487253
-     1   0 0 1     -2.495999      0.000000     26.927490
-
-     2   2 0 0    -19.686699      0.000000     19.300102
-     2   1 1 0     -1.392970      0.000000    -11.771425
-     2   1 0 1     -1.155876      0.000000     21.216581
-     2   0 2 0    -48.503824      0.000000    384.353699
-     2   0 1 1     -9.154483      0.000000     64.961066
-     2   0 0 2    -23.259123      0.000000     57.852064
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.416077   1.076795  -0.552058   -0.001117   0.035563   0.004104
-   2 F       0.457354   5.534506   2.056319   -0.000574   0.008681   0.000890
-   3 H       0.160234   2.452326   0.777774   -0.003668  -0.025924  -0.013727
-   4 H       0.534235   1.072009  -2.333614   -0.000103  -0.002764   0.004008
-   5 H      -2.393367   0.685180  -0.672069    0.003985  -0.003391   0.001984
-   6 Cl      0.779877  -2.352563   0.821228    0.001477  -0.012166   0.002741
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     8
- neb: final energy  -595.64918103927516     
- neb: running bead                     9
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.45164584    0.98014578   -0.63109617     2.000
-     2    0.62103014    5.62004827    2.36259607     1.720
-     3    0.05896235    2.49757308    0.61530494     1.300
-     4    0.49065118    0.95852951   -2.42691823     1.300
-     5   -2.43423314    0.57804169   -0.77284957     1.300
-     6    0.83749183   -2.16608690    0.95054391     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     23,   194 )     194
-    2 (     29,   500 )     500
-    3 (      0,     0 )       0
-    4 (     14,   164 )     164
-    5 (     14,   156 )     156
-    6 (     26,   445 )     445
- number of -cosmo- surface points =      106
- molecular surface =     91.619 angstrom**2
- molecular volume  =     56.503 angstrom**3
- G(cav/disp)       =      1.318 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     167.5s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     167.5s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.806D+04 #integrals = 1.727D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6507299787  4.77D-05  1.78D-05    164.4
-                 2     -595.6507299648  2.45D-06  9.02D-07    164.4
-                 3     -595.6507300288  1.32D-06  6.39D-07    164.5
-                 4     -595.6507300147  9.17D-07  3.81D-07    164.5
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6507300147
- (electrostatic) solvation energy =       595.6507300147 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.650730014735
-      One-electron energy =  -1003.852292917083
-      Two-electron energy =    319.766112941641
- Nuclear repulsion energy =     82.020989919491
-             COSMO energy =      6.414460041216
-
-        Time for solution =      0.3s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0752
-    2  -25.8068
-    3  -11.2225
-    4  -10.4676
-    5   -7.9314
-    6   -7.9282
-    7   -7.9281
-    8   -1.2324
-    9   -1.0816
-   10   -0.9139
-   11   -0.6061
-   12   -0.6048
-   13   -0.4820
-   14   -0.4336
-   15   -0.4324
-   16   -0.3432
-   17   -0.3430
-   18   -0.3272
-   19    0.1594
-   20    0.3077
-   21    0.3435
-   22    0.4575
-   23    0.7297
-   24    0.8088
-   25    0.8102
-   26    0.8653
-   27    0.9496
-   28    0.9656
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.232386D+00
-              MO Center=  3.3D-01,  3.0D+00,  1.2D+00, r^2= 3.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.828529  2 F  s                 10     -0.253288  2 F  s          
-    11      0.229665  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.081596D+00
-              MO Center=  2.5D-01, -6.9D-01,  2.6D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.504480  6 Cl s                 34      0.408557  6 Cl s          
-    26     -0.401725  6 Cl s                  6      0.321218  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.139411D-01
-              MO Center= -1.0D-01,  1.4D-01, -1.7D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.584955  1 C  s                 34     -0.337020  6 Cl s          
-    30     -0.291880  6 Cl s                 26      0.242027  6 Cl s          
-     1     -0.184908  1 C  s                  2      0.184153  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.061166D-01
-              MO Center= -2.1D-01,  6.4D-01, -1.2D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.250466  1 C  pz                19      0.234283  3 H  s          
-     4      0.230169  1 C  py                 9      0.218811  1 C  pz         
-     8      0.202155  1 C  py                 3      0.193873  1 C  px         
-     7      0.163226  1 C  px                23     -0.158449  5 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.048324D-01
-              MO Center= -2.4D-01,  3.9D-01, -5.1D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.302207  1 C  px                 7      0.242926  1 C  px         
-     5     -0.238810  1 C  pz                21      0.235221  4 H  s          
-     9     -0.196485  1 C  pz                23     -0.190478  5 H  s          
-    22      0.171124  4 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.820299D-01
-              MO Center=  2.5D-01, -6.7D-01,  2.7D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.423574  6 Cl py                36      0.331854  6 Cl py         
-     8     -0.200939  1 C  py                28     -0.199694  6 Cl py         
-    33     -0.192538  6 Cl pz                 4     -0.187505  1 C  py         
-    31     -0.160940  6 Cl px         
-
- Vector   14  Occ=2.000000D+00  E=-4.336264D-01
-              MO Center=  4.0D-01, -9.8D-01,  4.8D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.425028  6 Cl pz                37      0.390046  6 Cl pz         
-    32      0.296569  6 Cl py                36      0.271856  6 Cl py         
-    31      0.263838  6 Cl px                35      0.242641  6 Cl px         
-    29     -0.197054  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.324096D-01
-              MO Center=  3.9D-01, -1.0D+00,  4.3D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.483254  6 Cl px                35      0.444356  6 Cl px         
-    33     -0.325099  6 Cl pz                37     -0.298519  6 Cl pz         
-    27     -0.223961  6 Cl px                29      0.150645  6 Cl pz         
-
- Vector   16  Occ=2.000000D+00  E=-3.432171D-01
-              MO Center=  3.3D-01,  3.0D+00,  1.2D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.634307  2 F  px                12      0.502905  2 F  px         
-
- Vector   17  Occ=2.000000D+00  E=-3.430207D-01
-              MO Center=  3.3D-01,  3.0D+00,  1.2D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.555392  2 F  pz                14      0.440099  2 F  pz         
-    17     -0.320320  2 F  py                13     -0.254727  2 F  py         
-
- Vector   18  Occ=2.000000D+00  E=-3.271931D-01
-              MO Center=  3.0D-01,  2.8D+00,  1.1D+00, r^2= 1.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.514759  2 F  py                13      0.417556  2 F  py         
-    20     -0.332661  3 H  s                  6      0.300423  1 C  s          
-    18      0.287601  2 F  pz                14      0.233744  2 F  pz         
-     8      0.168857  1 C  py                 9      0.163458  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.594397D-01
-              MO Center=  5.1D-03, -8.7D-02, -3.7D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8     -0.767875  1 C  py                 6      0.738170  1 C  s          
-    36     -0.644332  6 Cl py                34     -0.447924  6 Cl s          
-     9      0.350391  1 C  pz                37      0.321656  6 Cl pz         
-     4     -0.300388  1 C  py                 7      0.296541  1 C  px         
-    32     -0.264045  6 Cl py                35      0.262094  6 Cl px         
-
- Vector   20  Occ=0.000000D+00  E= 3.076818D-01
-              MO Center= -5.2D-01,  4.0D-01, -8.1D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.988246  1 C  s                 24     -1.385694  5 H  s          
-    22     -1.347521  4 H  s                  9     -0.677767  1 C  pz         
-     7     -0.397902  1 C  px                20     -0.200912  3 H  s          
-    30      0.174699  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.435028D-01
-              MO Center= -4.8D-01,  4.0D-01, -8.3D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.534477  4 H  s                 24     -1.498989  5 H  s          
-     7     -1.253219  1 C  px                 9      0.722223  1 C  pz         
-     3     -0.246648  1 C  px                 8     -0.162297  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.575231D-01
-              MO Center=  3.2D-02,  1.3D+00,  3.2D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.118650  3 H  s                  6     -0.956713  1 C  s          
-     8     -0.928230  1 C  py                 9     -0.932822  1 C  pz         
-     7     -0.410798  1 C  px                24     -0.346234  5 H  s          
-    22     -0.340088  4 H  s                 17      0.247489  2 F  py         
-    15     -0.234849  2 F  s                  4     -0.179428  1 C  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.296619D-01
-              MO Center=  5.7D-01, -1.4D+00,  6.5D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.692849  6 Cl s                 34     -1.700724  6 Cl s          
-    32     -0.434619  6 Cl py                26     -0.380101  6 Cl s          
-    36      0.275374  6 Cl py                33      0.221891  6 Cl pz         
-     8     -0.217845  1 C  py                31      0.182542  6 Cl px         
-
- Vector   24  Occ=0.000000D+00  E= 8.087845D-01
-              MO Center=  3.8D-01, -9.5D-01,  4.3D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.819839  6 Cl pz                37     -0.738618  6 Cl pz         
-    32      0.673711  6 Cl py                36     -0.651719  6 Cl py         
-    31      0.476276  6 Cl px                35     -0.425794  6 Cl px         
-    29     -0.236804  6 Cl pz                19      0.232971  3 H  s          
-     8     -0.227905  1 C  py                 9     -0.198365  1 C  pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.101852D-01
-              MO Center=  3.6D-01, -9.5D-01,  4.1D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.972488  6 Cl px                35     -0.896321  6 Cl px         
-    33     -0.629828  6 Cl pz                37      0.579751  6 Cl pz         
-    27     -0.280536  6 Cl px                 7     -0.263094  1 C  px         
-    21      0.207171  4 H  s                 23     -0.191001  5 H  s          
-    29      0.181709  6 Cl pz                 9      0.170363  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.652998D-01
-              MO Center=  2.3D-01, -6.6D-01,  2.4D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.314976  6 Cl s                 36      1.253041  6 Cl py         
-     8      0.900013  1 C  py                30     -0.864698  6 Cl s          
-    32     -0.816278  6 Cl py                37     -0.734204  6 Cl pz         
-    35     -0.576287  6 Cl px                33      0.503154  6 Cl pz         
-    31      0.390812  6 Cl px                 9     -0.385715  1 C  pz         
-
- Vector   27  Occ=0.000000D+00  E= 9.496496D-01
-              MO Center= -8.3D-02,  3.5D-01, -8.9D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.270025  1 C  px                 9     -0.716173  1 C  pz         
-     3     -0.656712  1 C  px                35     -0.564758  6 Cl px         
-    23      0.468572  5 H  s                 21     -0.465528  4 H  s          
-     5      0.368755  1 C  pz                31      0.362982  6 Cl px         
-    37      0.319132  6 Cl pz                33     -0.206434  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.655745D-01
-              MO Center= -1.9D-01,  1.6D-01, -3.3D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.222629  1 C  pz                 8      0.785064  1 C  py         
-     5     -0.638679  1 C  pz                 7      0.592554  1 C  px         
-    37     -0.477962  6 Cl pz                19     -0.469483  3 H  s          
-    36     -0.383251  6 Cl py                 4     -0.363534  1 C  py         
-     3     -0.314971  1 C  px                33      0.297117  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.48942214 y =   0.67913213 z =   0.98487344
-
- moments of inertia (a.u.)
- ------------------
-         833.814112533270          26.166851275015         -26.611070763832
-          26.166851275015         106.415894644181        -125.445650457842
-         -26.611070763832        -125.445650457842         775.386877427829
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.69   1.99  0.37  1.51  1.23  1.58
-    2 F    9     9.85   1.98  0.42  2.47  1.58  3.39
-    3 H    1     0.69   0.44  0.25
-    4 H    1     0.72   0.47  0.25
-    5 H    1     0.72   0.47  0.25
-    6 Cl  17    17.33   2.00  1.96  5.91  1.10  2.97  0.90  2.49
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.134193      0.000000     15.232138
-     1   0 1 0     -3.616683      0.000000     23.671976
-     1   0 0 1     -2.824488      0.000000     31.051571
-
-     2   2 0 0    -19.803689      0.000000     22.788389
-     2   1 1 0     -2.358057      0.000000     -2.872981
-     2   1 0 1     -1.628702      0.000000     29.175425
-     2   0 2 0    -49.205425      0.000000    377.282231
-     2   0 1 1    -11.008825      0.000000     79.551163
-     2   0 0 2    -24.471704      0.000000     74.852338
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.451646   0.980146  -0.631096   -0.003974   0.010709  -0.009458
-   2 F       0.621030   5.620048   2.362596    0.001626   0.010904   0.004744
-   3 H       0.058962   2.497573   0.615305   -0.001957  -0.015092  -0.007346
-   4 H       0.490651   0.958530  -2.426918    0.000460  -0.001805   0.000693
-   5 H      -2.434233   0.578042  -0.772850    0.000754  -0.002382   0.000550
-   6 Cl      0.837492  -2.166087   0.950544    0.003091  -0.002334   0.010817
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     9
- neb: final energy  -595.65073001473456     
- neb: sum0a,sum0b,sum0,sum0_old=   2.4984858511895667E-002   2.5016159371450460E-002   2.5016159371450460E-002   2.4984858511895667E-002                    7 F   7.8125000000000015E-004
- neb: sum,sum0,sum0_old=   2.4984858511895667E-002   2.5016159371450460E-002   2.4984858511895667E-002
- neb: |<s|s>|,<g|s>=   1.5806599416666338E-002   2.4984858511895667E-002
- neb: taking fixed point step, running internal beads
- neb: running bead                     2
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.28974456    2.21530953   -0.07126080     2.000
-     2   -0.48873269    4.96726705    0.28162023     1.720
-     3    0.73811268    1.82397590    1.57269732     1.300
-     4    0.74073394    1.68008582   -1.75877157     1.300
-     5   -2.10651854    1.27172427   -0.08418079     1.300
-     6    0.52840568   -3.49011114    0.15747657     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   175 )     175
-    2 (     24,   361 )     361
-    3 (      9,   134 )     134
-    4 (     10,   142 )     142
-    5 (     14,   135 )     135
-    6 (     28,   508 )     508
- number of -cosmo- surface points =      105
- molecular surface =     90.271 angstrom**2
- molecular volume  =     55.740 angstrom**3
- G(cav/disp)       =      1.311 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     168.3s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     168.3s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 105
-rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 105
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.808D+04 #integrals = 1.677D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7542945758  4.04D-05  1.10D-05    165.2
-                 2     -595.7542942620  2.33D-06  7.63D-07    165.3
-                 3     -595.7542944776  1.01D-06  2.79D-07    165.3
-                 4     -595.7542943725  1.29D-06  5.15D-07    165.4
-                 5     -595.7542945164  6.71D-07  2.06D-07    165.5
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7542945164
- (electrostatic) solvation energy =       595.7542945164 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.754294516359
-      One-electron energy =  -1001.654034845306
-      Two-electron energy =    318.306357205298
- Nuclear repulsion energy =     81.069074015616
-             COSMO energy =      6.524309108033
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9727
-    2  -26.0988
-    3  -11.2221
-    4  -10.3617
-    5   -7.8245
-    6   -7.8245
-    7   -7.8245
-    8   -1.5157
-    9   -0.9485
-   10   -0.9267
-   11   -0.6552
-   12   -0.6419
-   13   -0.6022
-   14   -0.5083
-   15   -0.5081
-   16   -0.3629
-   17   -0.3627
-   18   -0.3595
-   19    0.3004
-   20    0.3284
-   21    0.3639
-   22    0.3811
-   23    0.7403
-   24    0.8681
-   25    0.8701
-   26    0.8763
-   27    0.9491
-   28    0.9589
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    9  Occ=2.000000D+00  E=-9.485376D-01
-              MO Center=  1.4D-01, -8.5D-01,  5.3D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.455485  6 Cl s                 30      0.452681  6 Cl s          
-    26     -0.378485  6 Cl s                  6      0.321959  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.267456D-01
-              MO Center= -3.4D-05,  2.1D-01,  2.7D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.480857  1 C  s                 34     -0.335161  6 Cl s          
-    30     -0.319639  6 Cl s                 26      0.270415  6 Cl s          
-    15     -0.221094  2 F  s                  2      0.175563  1 C  s          
-     1     -0.165911  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.551677D-01
-              MO Center= -1.9D-01,  1.8D+00,  7.2D-02, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.311077  2 F  pz                14      0.288347  2 F  pz         
-     5      0.242795  1 C  pz                 9      0.215160  1 C  pz         
-    16      0.204143  2 F  px                12      0.188477  2 F  px         
-    19      0.153486  3 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.418953D-01
-              MO Center= -2.4D-01,  1.9D+00, -6.1D-03, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.352822  2 F  px                12      0.326177  2 F  px         
-     7      0.230935  1 C  px                 3      0.226265  1 C  px         
-    18     -0.209763  2 F  pz                14     -0.193891  2 F  pz         
-
- Vector   13  Occ=2.000000D+00  E=-6.021723D-01
-              MO Center= -2.1D-01,  2.2D+00,  1.2D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.463367  2 F  py                13      0.389602  2 F  py         
-     4     -0.256172  1 C  py                18      0.186631  2 F  pz         
-    14      0.162482  2 F  pz                 8     -0.155858  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-5.083403D-01
-              MO Center= -2.8D-01,  1.7D+00,  1.4D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.428230  2 F  px                12      0.361510  2 F  px         
-     3     -0.279172  1 C  px                24      0.213981  5 H  s          
-    23      0.196278  5 H  s                 19     -0.176060  3 H  s          
-    20     -0.156793  3 H  s                 18      0.156011  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-5.080885D-01
-              MO Center= -9.0D-02,  1.7D+00, -4.8D-02, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.413643  2 F  pz                14      0.349610  2 F  pz         
-     5     -0.276367  1 C  pz                22      0.230880  4 H  s          
-    21      0.211059  4 H  s          
-
- Vector   16  Occ=2.000000D+00  E=-3.629348D-01
-              MO Center=  2.8D-01, -1.8D+00,  8.3D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.580680  6 Cl pz                33      0.549818  6 Cl pz         
-    29     -0.263163  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.627484D-01
-              MO Center=  2.8D-01, -1.8D+00,  8.3D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.579445  6 Cl px                31      0.549017  6 Cl px         
-    27     -0.262739  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.595241D-01
-              MO Center=  2.7D-01, -1.8D+00,  8.4D-02, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.575322  6 Cl py                32      0.552013  6 Cl py         
-    28     -0.263419  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 3.003964D-01
-              MO Center= -6.4D-02,  1.1D+00,  1.0D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.564156  1 C  s                 20     -1.161853  3 H  s          
-     8     -0.944432  1 C  py                24     -0.776517  5 H  s          
-    22     -0.770249  4 H  s                 15      0.357643  2 F  s          
-     4     -0.263785  1 C  py                17     -0.251424  2 F  py         
-     7      0.235730  1 C  px                 9      0.172512  1 C  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.283715D-01
-              MO Center= -3.0D-01,  9.8D-01, -4.1D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.554463  1 C  s                 22     -1.076416  4 H  s          
-    24     -1.005728  5 H  s                  9     -0.584580  1 C  pz         
-    15     -0.382117  2 F  s                 17      0.366155  2 F  py         
-     7     -0.337629  1 C  px                 8      0.219289  1 C  py         
-    13      0.199116  2 F  py                30      0.198584  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.639428D-01
-              MO Center= -3.8D-01,  7.9D-01, -4.3D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.507191  5 H  s                 22      1.441955  4 H  s          
-     7     -1.193910  1 C  px                 9      0.660743  1 C  pz         
-     3     -0.280324  1 C  px                 8     -0.167453  1 C  py         
-     5      0.156151  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.810896D-01
-              MO Center=  2.6D-01,  1.0D+00,  6.1D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.829442  3 H  s                  9     -1.132670  1 C  pz         
-     6     -0.739659  1 C  s                 22     -0.580529  4 H  s          
-     7     -0.572769  1 C  px                24     -0.539351  5 H  s          
-     8     -0.499017  1 C  py                15      0.375517  2 F  s          
-    17     -0.310520  2 F  py                 5     -0.233146  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.403412D-01
-              MO Center=  2.6D-01, -1.7D+00,  7.2D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.742920  6 Cl s                 34     -1.603444  6 Cl s          
-    26     -0.417071  6 Cl s                  6     -0.386247  1 C  s          
-     4     -0.272520  1 C  py                 8      0.183938  1 C  py         
-    20      0.175994  3 H  s                 32     -0.161770  6 Cl py         
-    36      0.152628  6 Cl py         
-
- Vector   24  Occ=0.000000D+00  E= 8.681011D-01
-              MO Center=  2.0D-01, -1.5D+00,  8.5D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.124456  6 Cl pz                37     -1.039082  6 Cl pz         
-     9     -0.559262  1 C  pz                29     -0.326832  6 Cl pz         
-    31     -0.270127  6 Cl px                21     -0.262875  4 H  s          
-    35      0.250221  6 Cl px                 5      0.181054  1 C  pz         
-    22     -0.171418  4 H  s                 19      0.167077  3 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.700755D-01
-              MO Center=  2.5D-01, -1.5D+00,  5.2D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.127684  6 Cl px                35     -1.043897  6 Cl px         
-     7     -0.521800  1 C  px                27     -0.327610  6 Cl px         
-    33      0.275671  6 Cl pz                37     -0.255351  6 Cl pz         
-    23     -0.248034  5 H  s                  9     -0.180676  1 C  pz         
-    24     -0.176060  5 H  s                 19      0.172325  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 8.763438D-01
-              MO Center=  1.7D-01, -1.1D+00,  4.7D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.032626  6 Cl py                36     -0.920893  6 Cl py         
-     4     -0.500880  1 C  py                 8      0.408340  1 C  py         
-     6     -0.328195  1 C  s                 28     -0.302292  6 Cl py         
-    20      0.164609  3 H  s                 31     -0.157870  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.490984D-01
-              MO Center= -1.7D-01,  8.3D-01, -1.6D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.189643  1 C  pz                 7      0.753891  1 C  px         
-     5     -0.619973  1 C  pz                19     -0.504757  3 H  s          
-     3     -0.406310  1 C  px                33      0.379799  6 Cl pz         
-    37     -0.378401  6 Cl pz                23      0.286378  5 H  s          
-    21      0.242527  4 H  s                 31      0.225443  6 Cl px         
-
- Vector   28  Occ=0.000000D+00  E= 9.589108D-01
-              MO Center= -7.2D-02,  9.1D-01,  7.8D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.116301  1 C  px                 9     -0.727086  1 C  pz         
-     3     -0.617345  1 C  px                21     -0.477811  4 H  s          
-    23      0.451246  5 H  s                  5      0.400071  1 C  pz         
-    35     -0.347021  6 Cl px                31      0.344396  6 Cl px         
-    37      0.233454  6 Cl pz                33     -0.232235  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.07367775 y =   0.05394673 z =   0.14102778
-
- moments of inertia (a.u.)
- ------------------
-         967.910944745127         118.676635058406           0.138507377706
-         118.676635058406          27.188900584054          -4.743130698819
-           0.138507377706          -4.743130698819         981.739650437370
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.22   1.99  0.38  1.53  1.03  1.28
-    2 F    9     9.46   1.98  0.44  2.45  1.55  3.03
-    3 H    1     0.77   0.51  0.26
-    4 H    1     0.79   0.48  0.30
-    5 H    1     0.78   0.48  0.30
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.14
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.424837      0.000000      2.218163
-     1   0 1 0      2.230801      0.000000      3.441157
-     1   0 0 1     -0.294010      0.000000      4.513864
-
-     2   2 0 0    -20.460982      0.000000     12.930979
-     2   1 1 0      2.739359      0.000000    -57.139657
-     2   1 0 1      0.007042      0.000000      0.335122
-     2   0 2 0    -41.135247      0.000000    466.351003
-     2   0 1 1      0.020329      0.000000      2.105995
-     2   0 0 2    -20.108610      0.000000      6.739580
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.289745   2.215310  -0.071261    0.001409  -0.026778  -0.003588
-   2 F      -0.488733   4.967267   0.281620    0.010601   0.020990   0.023101
-   3 H       0.738113   1.823976   1.572697   -0.011701   0.024317  -0.013731
-   4 H       0.740734   1.680086  -1.758772    0.001679  -0.012488  -0.003844
-   5 H      -2.106519   1.271724  -0.084181   -0.001324  -0.012335  -0.002212
-   6 Cl      0.528406  -3.490111   0.157477   -0.000665   0.006294   0.000273
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
-                 ----------------------------------------
- neb: finished bead                     2
- neb: final energy  -595.75429451635944     
- neb: running bead                     3
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.32381339    2.07149765   -0.17581683     2.000
-     2   -0.31747086    5.03284163    0.59318666     1.720
-     3    0.65871549    1.88377716    1.46162333     1.300
-     4    0.69311599    1.57450033   -1.88148150     1.300
-     5   -2.17573652    1.17312490   -0.20218349     1.300
-     6    0.58744580   -3.26749024    0.30225278     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   176 )     176
-    2 (     24,   381 )     381
-    3 (      8,   118 )     118
-    4 (     11,   145 )     145
-    5 (     14,   138 )     138
-    6 (     28,   501 )     501
- number of -cosmo- surface points =      103
- molecular surface =     90.601 angstrom**2
- molecular volume  =     55.920 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     169.2s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     169.2s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 103
-rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 103
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.908D+04 #integrals = 1.703D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7191151910  5.06D-05  1.29D-05    166.1
-                 2     -595.7191151952  1.77D-06  5.58D-07    166.1
-                 3     -595.7191153363  7.47D-07  2.60D-07    166.2
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7191153363
- (electrostatic) solvation energy =       595.7191153363 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.719115336307
-      One-electron energy =  -1001.835234046300
-      Two-electron energy =    318.552361619820
- Nuclear repulsion energy =     81.008013336888
-             COSMO energy =      6.555743753286
-
-        Time for solution =      0.3s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9741
-    2  -26.0678
-    3  -11.2292
-    4  -10.3631
-    5   -7.8260
-    6   -7.8259
-    7   -7.8258
-    8   -1.4635
-    9   -0.9557
-   10   -0.9262
-   11   -0.6455
-   12   -0.6121
-   13   -0.5500
-   14   -0.5126
-   15   -0.5005
-   16   -0.3643
-   17   -0.3640
-   18   -0.3591
-   19    0.2477
-   20    0.3089
-   21    0.3580
-   22    0.3795
-   23    0.7397
-   24    0.8642
-   25    0.8661
-   26    0.8951
-   27    0.9447
-   28    0.9568
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.463452D+00
-              MO Center= -1.7D-01,  2.6D+00,  2.9D-01, r^2= 4.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.788182  2 F  s                 10     -0.248105  2 F  s          
-    11      0.236978  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.557002D-01
-              MO Center=  1.2D-01, -5.6D-01,  7.4D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.422512  6 Cl s                 34      0.420018  6 Cl s          
-     6      0.367135  1 C  s                 26     -0.352207  6 Cl s          
-
- Vector   10  Occ=2.000000D+00  E=-9.262067D-01
-              MO Center=  5.1D-02, -7.7D-02,  4.7D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.460928  1 C  s                 34     -0.379421  6 Cl s          
-    30     -0.358246  6 Cl s                 26      0.303862  6 Cl s          
-    15     -0.174346  2 F  s                  2      0.168888  1 C  s          
-     1     -0.158641  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.455196D-01
-              MO Center= -1.3D-01,  1.5D+00,  5.9D-02, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.291921  1 C  pz                 9      0.223192  1 C  pz         
-    17     -0.200412  2 F  py                19      0.195012  3 H  s          
-    18      0.189776  2 F  pz                13     -0.177208  2 F  py         
-    14      0.176217  2 F  pz                 3      0.150129  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.120655D-01
-              MO Center= -2.3D-01,  1.6D+00, -4.8D-02, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.297392  2 F  px                12      0.271995  2 F  px         
-     3      0.270612  1 C  px                 7      0.258794  1 C  px         
-    23     -0.168167  5 H  s                 21      0.163891  4 H  s          
-    18     -0.161468  2 F  pz         
-
- Vector   13  Occ=2.000000D+00  E=-5.500016D-01
-              MO Center= -1.6D-01,  2.3D+00,  2.4D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.386235  2 F  pz                14      0.331905  2 F  pz         
-    17      0.321456  2 F  py                13      0.268417  2 F  py         
-     4     -0.201877  1 C  py                 8     -0.177345  1 C  py         
-    16      0.163502  2 F  px         
-
- Vector   14  Occ=2.000000D+00  E=-5.125664D-01
-              MO Center= -2.2D-01,  2.0D+00,  6.1D-02, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.433270  2 F  px                12      0.369778  2 F  px         
-    18     -0.251664  2 F  pz                 3     -0.214205  1 C  px         
-    14     -0.214890  2 F  pz                22     -0.186645  4 H  s          
-    24      0.186833  5 H  s                 23      0.164739  5 H  s          
-    21     -0.162698  4 H  s          
-
- Vector   15  Occ=2.000000D+00  E=-5.005032D-01
-              MO Center= -9.6D-02,  2.0D+00,  2.7D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.341710  2 F  py                18     -0.299714  2 F  pz         
-    13      0.284098  2 F  py                14     -0.257315  2 F  pz         
-    16     -0.232892  2 F  px                 5      0.212173  1 C  pz         
-    12     -0.198483  2 F  px                19      0.197627  3 H  s          
-
- Vector   16  Occ=2.000000D+00  E=-3.643293D-01
-              MO Center=  3.1D-01, -1.7D+00,  1.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.570140  6 Cl pz                33      0.540457  6 Cl pz         
-    29     -0.258618  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.639912D-01
-              MO Center=  3.1D-01, -1.7D+00,  1.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.568841  6 Cl px                31      0.539712  6 Cl px         
-    27     -0.258198  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.590551D-01
-              MO Center=  3.0D-01, -1.6D+00,  1.7D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.574232  6 Cl py                32      0.547373  6 Cl py         
-    28     -0.261374  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 2.476889D-01
-              MO Center= -1.9D-01,  1.4D+00, -4.8D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.729523  1 C  py                20      0.505073  3 H  s          
-    17      0.427186  2 F  py                15     -0.405067  2 F  s          
-     4      0.370445  1 C  py                 9     -0.300198  1 C  pz         
-     7     -0.263420  1 C  px                13      0.255212  2 F  py         
-    18      0.160653  2 F  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.089386D-01
-              MO Center= -2.7D-01,  7.3D-01, -3.3D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.216339  1 C  s                 24     -1.242680  5 H  s          
-    22     -1.233790  4 H  s                 20     -0.811503  3 H  s          
-     8     -0.499198  1 C  py                 9     -0.202514  1 C  pz         
-     1     -0.160784  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.579764D-01
-              MO Center= -3.8D-01,  7.4D-01, -5.0D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.473281  5 H  s                 22      1.451185  4 H  s          
-     7     -1.192230  1 C  px                 9      0.636158  1 C  pz         
-     3     -0.279144  1 C  px                 8     -0.161535  1 C  py         
-     5      0.151698  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.795490D-01
-              MO Center=  2.7D-01,  9.7D-01,  5.8D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.092328  3 H  s                  9     -1.322311  1 C  pz         
-    22     -0.730322  4 H  s                  6     -0.673429  1 C  s          
-     7     -0.657170  1 C  px                24     -0.607126  5 H  s          
-     8     -0.366036  1 C  py                 5     -0.241713  1 C  pz         
-    15      0.199021  2 F  s                 17     -0.195088  2 F  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.396579D-01
-              MO Center=  3.0D-01, -1.7D+00,  1.5D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.746633  6 Cl s                 34     -1.600139  6 Cl s          
-    26     -0.419374  6 Cl s                  6     -0.347062  1 C  s          
-     4     -0.243846  1 C  py                32     -0.193256  6 Cl py         
-    36      0.191516  6 Cl py                 8      0.180906  1 C  py         
-    20      0.160268  3 H  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.642381D-01
-              MO Center=  1.9D-01, -1.2D+00,  1.3D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.028756  6 Cl pz                37     -0.945659  6 Cl pz         
-     9     -0.642759  1 C  pz                31     -0.469619  6 Cl px         
-    35      0.431247  6 Cl px                29     -0.299402  6 Cl pz         
-    21     -0.291680  4 H  s                  5      0.226054  1 C  pz         
-    22     -0.191417  4 H  s                  7      0.180854  1 C  px         
-
- Vector   25  Occ=0.000000D+00  E= 8.660542D-01
-              MO Center=  2.4D-01, -1.2D+00,  6.6D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.009877  6 Cl px                35     -0.930221  6 Cl px         
-     7     -0.599017  1 C  px                33      0.440272  6 Cl pz         
-    37     -0.405958  6 Cl pz                 9     -0.378462  1 C  pz         
-    27     -0.293749  6 Cl px                23     -0.259261  5 H  s          
-    20      0.252212  3 H  s                 32      0.236885  6 Cl py         
-
- Vector   26  Occ=0.000000D+00  E= 8.951087D-01
-              MO Center=  2.1D-01, -1.1D+00,  1.1D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.062998  6 Cl py                36     -0.952079  6 Cl py         
-     4     -0.412197  1 C  py                28     -0.310306  6 Cl py         
-     8      0.306463  1 C  py                 6     -0.301784  1 C  s          
-    31     -0.251207  6 Cl px                35      0.228842  6 Cl px         
-    19      0.169732  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.446662D-01
-              MO Center= -1.6D-01,  5.6D-01, -1.9D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.210490  1 C  pz                 7      0.715844  1 C  px         
-     5     -0.610146  1 C  pz                37     -0.457162  6 Cl pz         
-    33      0.454326  6 Cl pz                19     -0.447395  3 H  s          
-     3     -0.385058  1 C  px                23      0.277820  5 H  s          
-    21      0.254326  4 H  s                 35     -0.245169  6 Cl px         
-
- Vector   28  Occ=0.000000D+00  E= 9.567846D-01
-              MO Center= -5.9D-02,  7.2D-01,  3.1D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.071192  1 C  px                 9     -0.673887  1 C  pz         
-     3     -0.610619  1 C  px                21     -0.461209  4 H  s          
-    23      0.441803  5 H  s                 35     -0.431781  6 Cl px         
-    31      0.421602  6 Cl px                 5      0.377072  1 C  pz         
-    37      0.272846  6 Cl pz                33     -0.267561  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.14197202 y =   0.15771942 z =   0.27688242
-
- moments of inertia (a.u.)
- ------------------
-         922.526809141856         107.293167937265          -0.701765690751
-         107.293167937265          30.265706873835         -14.349627523158
-          -0.701765690751         -14.349627523158         931.345739342825
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.28   1.99  0.39  1.50  1.07  1.33
-    2 F    9     9.47   1.98  0.44  2.43  1.55  3.06
-    3 H    1     0.74   0.52  0.22
-    4 H    1     0.77   0.48  0.29
-    5 H    1     0.77   0.47  0.29
-    6 Cl  17    17.97   2.00  1.96  5.91  1.04  2.94  1.00  3.13
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.562631      0.000000      4.362555
-     1   0 1 0      1.745682      0.000000      6.808629
-     1   0 0 1     -0.641840      0.000000      8.800035
-
-     2   2 0 0    -20.354140      0.000000     13.050939
-     2   1 1 0      2.609123      0.000000    -51.255971
-     2   1 0 1     -0.039076      0.000000      1.763794
-     2   0 2 0    -41.190171      0.000000    442.616330
-     2   0 1 1     -0.289967      0.000000      7.447962
-     2   0 0 2    -20.127552      0.000000     10.622561
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.323813   2.071498  -0.175817    0.012007  -0.053281  -0.001823
-   2 F      -0.317471   5.032842   0.593187    0.019166   0.042592   0.044516
-   3 H       0.658715   1.883777   1.461623   -0.025800   0.042793  -0.033238
-   4 H       0.693116   1.574500  -1.881482   -0.000146  -0.020954  -0.004996
-   5 H      -2.175737   1.173125  -0.202183   -0.003983  -0.021813  -0.004885
-   6 Cl      0.587446  -3.267490   0.302253   -0.001244   0.010663   0.000426
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
-                 ----------------------------------------
- neb: finished bead                     3
- neb: final energy  -595.71911533630680     
- neb: running bead                     4
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.35549303    1.84175328   -0.27288881     2.000
-     2   -0.16785306    5.15301918    0.88123009     1.720
-     3    0.58007204    2.00248842    1.36272282     1.300
-     4    0.67229001    1.48280496   -1.98545072     1.300
-     5   -2.23553436    1.07950112   -0.29549323     1.300
-     6    0.62877493   -3.09131552    0.40746081     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   176 )     176
-    2 (     24,   404 )     404
-    3 (      8,    93 )      93
-    4 (     11,   146 )     146
-    5 (     14,   140 )     140
-    6 (     28,   486 )     486
- number of -cosmo- surface points =      103
- molecular surface =     89.970 angstrom**2
- molecular volume  =     55.523 angstrom**3
- G(cav/disp)       =      1.310 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     170.0s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     170.0s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.919D+04 #integrals = 1.734D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6685192290  4.67D-05  1.45D-05    166.8
-                 2     -595.6685189862  7.29D-06  3.17D-06    166.9
-                 3     -595.6685191389  1.42D-06  7.24D-07    166.9
-                 4     -595.6685191197  4.40D-07  1.93D-07    167.1
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6685191197
- (electrostatic) solvation energy =       595.6685191197 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.668519119710
-      One-electron energy =  -1000.744526776717
-      Two-electron energy =    318.210730752477
- Nuclear repulsion energy =     80.345040043371
-             COSMO energy =      6.520236861159
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9813
-    2  -26.0002
-    3  -11.2432
-    4  -10.3704
-    5   -7.8333
-    6   -7.8329
-    7   -7.8329
-    8   -1.3913
-    9   -0.9698
-   10   -0.9286
-   11   -0.6452
-   12   -0.6066
-   13   -0.4853
-   14   -0.4852
-   15   -0.4574
-   16   -0.3698
-   17   -0.3694
-   18   -0.3586
-   19    0.1689
-   20    0.3051
-   21    0.3537
-   22    0.3800
-   23    0.7405
-   24    0.8514
-   25    0.8550
-   26    0.9178
-   27    0.9422
-   28    0.9467
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.391304D+00
-              MO Center= -8.9D-02,  2.7D+00,  4.5D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.802665  2 F  s                 10     -0.250638  2 F  s          
-    11      0.237545  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.697716D-01
-              MO Center=  9.5D-02, -4.1D-01,  5.9D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.403263  6 Cl s                  6      0.395047  1 C  s          
-    34      0.389800  6 Cl s                 26     -0.333677  6 Cl s          
-     2      0.153932  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.286413D-01
-              MO Center=  7.4D-02, -2.7D-01,  5.0D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.444111  1 C  s                 34     -0.409387  6 Cl s          
-    30     -0.381623  6 Cl s                 26      0.324572  6 Cl s          
-     2      0.170770  1 C  s                  1     -0.155191  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.452074D-01
-              MO Center= -1.2D-01,  1.2D+00,  3.2D-02, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.331710  1 C  pz                19      0.239097  3 H  s          
-     9      0.237245  1 C  pz                 3      0.183864  1 C  px         
-    17     -0.167459  2 F  py         
-
- Vector   12  Occ=2.000000D+00  E=-6.066334D-01
-              MO Center= -2.7D-01,  9.5D-01, -2.9D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.335646  1 C  px                 7      0.265498  1 C  px         
-    21      0.221308  4 H  s                 23     -0.219592  5 H  s          
-     5     -0.197076  1 C  pz                22      0.159052  4 H  s          
-    24     -0.157404  5 H  s                  9     -0.155943  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.853014D-01
-              MO Center= -9.5D-02,  2.5D+00,  4.2D-01, r^2= 9.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.466971  2 F  pz                14      0.396190  2 F  pz         
-    16      0.355442  2 F  px                12      0.301538  2 F  px         
-     6     -0.155011  1 C  s          
-
- Vector   14  Occ=2.000000D+00  E=-4.851739D-01
-              MO Center= -1.0D-01,  2.6D+00,  4.0D-01, r^2= 8.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.480448  2 F  px                12      0.407166  2 F  px         
-    18     -0.361449  2 F  pz                14     -0.306385  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.573578D-01
-              MO Center= -4.7D-02,  1.9D+00,  3.3D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.491695  2 F  py                13      0.408687  2 F  py         
-     8     -0.193299  1 C  py                32      0.162193  6 Cl py         
-
- Vector   16  Occ=2.000000D+00  E=-3.698455D-01
-              MO Center=  3.3D-01, -1.6D+00,  2.2D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.542264  6 Cl pz                33      0.518232  6 Cl pz         
-    29     -0.247536  6 Cl pz                35      0.203722  6 Cl px         
-    31      0.194508  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.694037D-01
-              MO Center=  3.3D-01, -1.6D+00,  2.1D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.538421  6 Cl px                31      0.515315  6 Cl px         
-    27     -0.246040  6 Cl px                37     -0.204217  6 Cl pz         
-    33     -0.195456  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.585982D-01
-              MO Center=  2.9D-01, -1.1D+00,  2.5D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.556076  6 Cl py                32      0.521081  6 Cl py         
-    28     -0.249217  6 Cl py                17     -0.210123  2 F  py         
-    13     -0.166815  2 F  py         
-
- Vector   19  Occ=0.000000D+00  E= 1.688727D-01
-              MO Center= -1.9D-01,  1.3D+00, -7.4D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.655976  1 C  py                 4      0.415772  1 C  py         
-    17      0.346505  2 F  py                15     -0.250438  2 F  s          
-    13      0.226744  2 F  py                 6      0.180729  1 C  s          
-     7     -0.176604  1 C  px                18      0.174398  2 F  pz         
-    36      0.163207  6 Cl py                 9     -0.155998  1 C  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.050998D-01
-              MO Center= -3.1D-01,  6.9D-01, -4.5D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.188081  1 C  s                 22     -1.279168  4 H  s          
-    24     -1.258070  5 H  s                 20     -0.679305  3 H  s          
-     8     -0.408041  1 C  py                 9     -0.276901  1 C  pz         
-     1     -0.155981  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.536953D-01
-              MO Center= -4.1D-01,  6.8D-01, -5.8D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.507165  4 H  s                 24     -1.507996  5 H  s          
-     7     -1.194665  1 C  px                 9      0.715636  1 C  pz         
-     3     -0.267515  1 C  px                 8     -0.162106  1 C  py         
-     5      0.159160  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.799930D-01
-              MO Center=  2.6D-01,  1.0D+00,  6.4D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.280362  3 H  s                  9     -1.342711  1 C  pz         
-     7     -0.760172  1 C  px                 6     -0.751108  1 C  s          
-    24     -0.669424  5 H  s                 22     -0.622882  4 H  s          
-     8     -0.345323  1 C  py                 5     -0.217271  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.405167D-01
-              MO Center=  3.6D-01, -1.7D+00,  2.3D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.751607  6 Cl s                 34     -1.604899  6 Cl s          
-    26     -0.420010  6 Cl s                  6     -0.308303  1 C  s          
-    32     -0.253184  6 Cl py                36      0.245598  6 Cl py         
-     4     -0.188307  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.513919D-01
-              MO Center=  1.2D-01, -9.4D-01,  6.4D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.026090  6 Cl pz                37     -0.928956  6 Cl pz         
-     9     -0.855403  1 C  pz                 5      0.326682  1 C  pz         
-    19      0.306715  3 H  s                 20      0.304752  3 H  s          
-    29     -0.299599  6 Cl pz                21     -0.240381  4 H  s          
-     7     -0.220328  1 C  px                32      0.206256  6 Cl py         
-
- Vector   25  Occ=0.000000D+00  E= 8.549981D-01
-              MO Center=  2.6D-01, -9.9D-01,  1.4D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.041509  6 Cl px                35     -0.946452  6 Cl px         
-     7     -0.711512  1 C  px                23     -0.308005  5 H  s          
-    27     -0.303794  6 Cl px                 3      0.293231  1 C  px         
-    33     -0.228549  6 Cl pz                21      0.215639  4 H  s          
-    24     -0.207786  5 H  s                 37      0.207642  6 Cl pz         
-
- Vector   26  Occ=0.000000D+00  E= 9.178303D-01
-              MO Center=  2.4D-01, -1.2D+00,  1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.077823  6 Cl py                36     -1.006362  6 Cl py         
-    28     -0.311459  6 Cl py                31     -0.304864  6 Cl px         
-    35      0.289491  6 Cl px                 6     -0.265805  1 C  s          
-    33     -0.264906  6 Cl pz                37      0.253618  6 Cl pz         
-     4     -0.241589  1 C  py                19      0.236749  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.422191D-01
-              MO Center= -1.0D-01,  2.5D-01, -2.2D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.049105  1 C  pz                 7      0.851035  1 C  px         
-     5     -0.523530  1 C  pz                37     -0.468626  6 Cl pz         
-     3     -0.455485  1 C  px                33      0.457160  6 Cl pz         
-    36     -0.379335  6 Cl py                19     -0.364457  3 H  s          
-    32      0.353060  6 Cl py                23      0.349897  5 H  s          
-
- Vector   28  Occ=0.000000D+00  E= 9.467322D-01
-              MO Center= -6.2D-02,  4.3D-01,  5.0D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.948794  1 C  px                 9     -0.829500  1 C  pz         
-     3     -0.523111  1 C  px                35     -0.489255  6 Cl px         
-    31      0.468926  6 Cl px                21     -0.464736  4 H  s          
-     5      0.446992  1 C  pz                37      0.410645  6 Cl pz         
-    33     -0.396953  6 Cl pz                23      0.367087  5 H  s          
-
-
- center of mass
- --------------
- x =   0.19628457 y =   0.23917598 z =   0.38831779
-
- moments of inertia (a.u.)
- ------------------
-         899.818268396487          95.755514841416          -2.171636802004
-          95.755514841416          36.032350782564         -29.248145854279
-          -2.171636802004         -29.248145854279         901.886490779548
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.34   1.99  0.42  1.46  1.10  1.38
-    2 F    9     9.55   1.98  0.44  2.43  1.56  3.13
-    3 H    1     0.70   0.51  0.19
-    4 H    1     0.74   0.48  0.26
-    5 H    1     0.74   0.48  0.26
-    6 Cl  17    17.94   2.00  1.96  5.91  1.05  2.94  0.99  3.10
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.686272      0.000000      6.062366
-     1   0 1 0      0.946571      0.000000      9.440123
-     1   0 0 1     -1.033426      0.000000     12.302351
-
-     2   2 0 0    -20.082342      0.000000     13.518979
-     2   1 1 0      2.368720      0.000000    -45.011342
-     2   1 0 1     -0.122521      0.000000      3.722489
-     2   0 2 0    -43.198187      0.000000    429.164722
-     2   0 1 1     -1.255559      0.000000     15.906184
-     2   0 0 2    -20.208195      0.000000     16.144666
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.355493   1.841753  -0.272889    0.010012  -0.041306   0.008510
-   2 F      -0.167853   5.153019   0.881230    0.019960   0.035241   0.042789
-   3 H       0.580072   2.002488   1.362723   -0.031047   0.033489  -0.045745
-   4 H       0.672290   1.482805  -1.985451   -0.001014  -0.019812  -0.001662
-   5 H      -2.235534   1.079501  -0.295493    0.003427  -0.019006  -0.004437
-   6 Cl      0.628775  -3.091316   0.407461   -0.001337   0.011395   0.000546
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     4
- neb: final energy  -595.66851911970991     
- neb: running bead                     5
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.36353505    1.58267796   -0.34567853     2.000
-     2   -0.02757667    5.27734897    1.15249965     1.720
-     3    0.49060738    2.14782545    1.24992038     1.300
-     4    0.64785660    1.39515092   -2.07316253     1.300
-     5   -2.28369996    0.99407523   -0.37629384     1.300
-     6    0.65860421   -2.92882710    0.49029583     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   178 )     178
-    2 (     26,   424 )     424
-    3 (      8,    78 )      78
-    4 (     12,   152 )     152
-    5 (     14,   141 )     141
-    6 (     28,   481 )     481
- number of -cosmo- surface points =      110
- molecular surface =     90.610 angstrom**2
- molecular volume  =     55.897 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     170.9s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     170.9s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.901D+04 #integrals = 1.760D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6369609298  6.07D-05  2.05D-05    167.7
-                 2     -595.6369609048  3.38D-06  1.52D-06    167.8
-                 3     -595.6369608331  1.37D-06  5.23D-07    167.9
-                 4     -595.6369609665  1.28D-06  6.18D-07    168.0
-                 5     -595.6369609400  1.46D-07  5.03D-08    168.0
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6369609400
- (electrostatic) solvation energy =       595.6369609400 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.636960939978
-      One-electron energy =  -1000.602818742968
-      Two-electron energy =    318.286369685966
- Nuclear repulsion energy =     80.211842550871
-             COSMO energy =      6.467645566154
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0023
-    2  -25.9083
-    3  -11.2521
-    4  -10.3915
-    5   -7.8546
-    6   -7.8537
-    7   -7.8537
-    8   -1.3179
-    9   -0.9930
-   10   -0.9334
-   11   -0.6486
-   12   -0.6213
-   13   -0.4256
-   14   -0.4215
-   15   -0.4150
-   16   -0.3847
-   17   -0.3843
-   18   -0.3535
-   19    0.1245
-   20    0.3012
-   21    0.3499
-   22    0.4016
-   23    0.7386
-   24    0.8318
-   25    0.8382
-   26    0.9239
-   27    0.9401
-   28    0.9443
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.317905D+00
-              MO Center= -1.5D-02,  2.8D+00,  6.0D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.814473  2 F  s                 10     -0.251567  2 F  s          
-    11      0.233369  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.930438D-01
-              MO Center=  1.2D-01, -5.5D-01,  7.3D-02, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.430145  6 Cl s                 34      0.400345  6 Cl s          
-     6      0.377156  1 C  s                 26     -0.352337  6 Cl s          
-
- Vector   10  Occ=2.000000D+00  E=-9.334142D-01
-              MO Center=  3.5D-02, -1.4D-01,  6.1D-03, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.474577  1 C  s                 34     -0.391869  6 Cl s          
-    30     -0.359089  6 Cl s                 26      0.305704  6 Cl s          
-     2      0.186953  1 C  s                  1     -0.166236  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.486462D-01
-              MO Center= -1.1D-01,  1.0D+00,  4.3D-03, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.345791  1 C  pz                 9      0.253719  1 C  pz         
-    19      0.252931  3 H  s                  3      0.192214  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.212758D-01
-              MO Center= -2.8D-01,  7.5D-01, -3.8D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.349961  1 C  px                 7      0.257458  1 C  px         
-    21      0.233528  4 H  s                 23     -0.229305  5 H  s          
-     5     -0.209477  1 C  pz                22      0.162933  4 H  s          
-    24     -0.159855  5 H  s                  9     -0.154405  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.256074D-01
-              MO Center=  9.8D-02,  8.5D-01,  3.6D-01, r^2= 4.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.333245  6 Cl py                18      0.313288  2 F  pz         
-    36      0.305521  6 Cl py                14      0.257964  2 F  pz         
-    17      0.228339  2 F  py                 8     -0.218980  1 C  py         
-    13      0.187675  2 F  py                28     -0.158157  6 Cl py         
-    16      0.150152  2 F  px         
-
- Vector   14  Occ=2.000000D+00  E=-4.215193D-01
-              MO Center= -1.7D-02,  2.8D+00,  6.0D-01, r^2= 5.6D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.536372  2 F  px                12      0.439992  2 F  px         
-    18     -0.320432  2 F  pz                14     -0.262768  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.149829D-01
-              MO Center=  1.2D-02,  2.3D+00,  5.4D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.380208  2 F  pz                17     -0.342228  2 F  py         
-    14      0.312970  2 F  pz                13     -0.284005  2 F  py         
-    16      0.281300  2 F  px                12      0.231949  2 F  px         
-    20      0.185645  3 H  s                  6     -0.178377  1 C  s          
-    36     -0.161871  6 Cl py                32     -0.154848  6 Cl py         
-
- Vector   16  Occ=2.000000D+00  E=-3.846678D-01
-              MO Center=  3.4D-01, -1.5D+00,  2.6D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.527296  6 Cl pz                33      0.517427  6 Cl pz         
-    29     -0.245721  6 Cl pz                35      0.208206  6 Cl px         
-    31      0.203754  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.842938D-01
-              MO Center=  3.4D-01, -1.5D+00,  2.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.525508  6 Cl px                31      0.516852  6 Cl px         
-    27     -0.245291  6 Cl px                37     -0.214333  6 Cl pz         
-    33     -0.210912  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.534645D-01
-              MO Center=  1.7D-01,  6.0D-01,  4.3D-01, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36     -0.432921  6 Cl py                17      0.413373  2 F  py         
-    32     -0.389643  6 Cl py                13      0.330621  2 F  py         
-    28      0.186684  6 Cl py                18      0.167539  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.245314D-01
-              MO Center= -1.5D-01,  8.7D-01, -9.9D-02, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.688724  1 C  py                 4      0.430685  1 C  py         
-    36      0.276127  6 Cl py                17      0.226574  2 F  py         
-    32      0.181705  6 Cl py                 7     -0.160764  1 C  px         
-    13      0.153953  2 F  py         
-
- Vector   20  Occ=0.000000D+00  E= 3.011570D-01
-              MO Center= -3.9D-01,  6.3D-01, -5.9D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.143831  1 C  s                 22     -1.330033  4 H  s          
-    24     -1.318731  5 H  s                 20     -0.452825  3 H  s          
-     9     -0.419378  1 C  pz                 8     -0.252004  1 C  py         
-     7     -0.201426  1 C  px                 1     -0.154583  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.499479D-01
-              MO Center= -4.3D-01,  6.3D-01, -6.4D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.547364  4 H  s                 24     -1.550142  5 H  s          
-     7     -1.235905  1 C  px                 9      0.728729  1 C  pz         
-     3     -0.262817  1 C  px                 8     -0.165827  1 C  py         
-     5      0.154721  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 4.016020D-01
-              MO Center=  2.7D-01,  1.1D+00,  6.8D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.404035  3 H  s                  9     -1.321603  1 C  pz         
-     6     -0.938368  1 C  s                  7     -0.723556  1 C  px         
-    24     -0.572372  5 H  s                 22     -0.534110  4 H  s          
-     8     -0.470337  1 C  py                 5     -0.201812  1 C  pz         
-    15     -0.175112  2 F  s          
-
- Vector   23  Occ=0.000000D+00  E= 7.385593D-01
-              MO Center=  4.1D-01, -1.8D+00,  3.1D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.743551  6 Cl s                 34     -1.612213  6 Cl s          
-    26     -0.414189  6 Cl s                 32     -0.322258  6 Cl py         
-    36      0.292564  6 Cl py                 6     -0.257654  1 C  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.317915D-01
-              MO Center=  1.4D-01, -8.8D-01,  8.2D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.946423  6 Cl pz                37     -0.840276  6 Cl pz         
-     9     -0.778027  1 C  pz                31      0.331078  6 Cl px         
-     5      0.326046  1 C  pz                19      0.326057  3 H  s          
-     7     -0.298247  1 C  px                32      0.293036  6 Cl py         
-    35     -0.293737  6 Cl px                29     -0.277078  6 Cl pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.381993D-01
-              MO Center=  2.5D-01, -9.0D-01,  1.8D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.973978  6 Cl px                35     -0.872503  6 Cl px         
-     7     -0.682293  1 C  px                33     -0.394113  6 Cl pz         
-    37      0.354077  6 Cl pz                 3      0.299763  1 C  px         
-    23     -0.295374  5 H  s                 27     -0.284551  6 Cl px         
-    21      0.259343  4 H  s                  9      0.253047  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 9.239493D-01
-              MO Center=  1.9D-01, -1.0D+00,  1.1D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36     -1.158484  6 Cl py                32      1.107839  6 Cl py         
-    34     -0.492753  6 Cl s                 30      0.451671  6 Cl s          
-    28     -0.313885  6 Cl py                 8     -0.302467  1 C  py         
-    21      0.298069  4 H  s                 23      0.286092  5 H  s          
-    35      0.261122  6 Cl px                31     -0.253263  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.400838D-01
-              MO Center=  5.2D-02,  2.7D-01,  7.3D-03, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.250035  1 C  px                35     -0.663584  6 Cl px         
-     3     -0.653445  1 C  px                31      0.611623  6 Cl px         
-    23      0.452098  5 H  s                  9     -0.374943  1 C  pz         
-    21     -0.349993  4 H  s                 37      0.209415  6 Cl pz         
-     8      0.201293  1 C  py                 5      0.199825  1 C  pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.443316D-01
-              MO Center= -1.5D-01,  7.4D-02, -1.3D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.309072  1 C  pz                37     -0.700211  6 Cl pz         
-     5     -0.669990  1 C  pz                33      0.653361  6 Cl pz         
-     7      0.403877  1 C  px                19     -0.405836  3 H  s          
-    21      0.292096  4 H  s                 20     -0.242639  3 H  s          
-     3     -0.228643  1 C  px                35     -0.219917  6 Cl px         
-
-
- center of mass
- --------------
- x =   0.24626645 y =   0.31030491 z =   0.48823470
-
- moments of inertia (a.u.)
- ------------------
-         884.777420183128          82.709044924468          -4.031315183557
-          82.709044924468          43.184141225436         -47.732242578345
-          -4.031315183557         -47.732242578345         878.605271294096
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.36   1.99  0.44  1.43  1.12  1.38
-    2 F    9     9.70   1.98  0.43  2.45  1.57  3.26
-    3 H    1     0.66   0.49  0.17
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.71   0.48  0.23
-    6 Cl  17    17.85   2.00  1.96  5.91  1.06  2.94  0.98  3.01
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.782462      0.000000      7.621635
-     1   0 1 0     -0.325184      0.000000     11.739199
-     1   0 0 1     -1.488128      0.000000     15.433919
-
-     2   2 0 0    -19.765039      0.000000     14.049401
-     2   1 1 0      1.725347      0.000000    -37.866455
-     2   1 0 1     -0.240256      0.000000      6.086894
-     2   0 2 0    -46.325259      0.000000    419.057191
-     2   0 1 1     -3.185497      0.000000     26.463012
-     2   0 0 2    -20.534480      0.000000     22.759792
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.363535   1.582678  -0.345679    0.007690   0.011211   0.017152
-   2 F      -0.027577   5.277349   1.152500    0.010883   0.012705   0.022234
-   3 H       0.490607   2.147825   1.249920   -0.025468   0.000983  -0.044229
-   4 H       0.647857   1.395151  -2.073163   -0.001884  -0.014167   0.004649
-   5 H      -2.283700   0.994075  -0.376294    0.008602  -0.013215  -0.001460
-   6 Cl      0.658604  -2.928827   0.490296    0.000177   0.002483   0.001655
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.39   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     5
- neb: final energy  -595.63696093997817     
- neb: running bead                     6
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.36657576    1.35093318   -0.40335084     2.000
-     2    0.12116371    5.37351615    1.43224116     1.720
-     3    0.38505753    2.28515356    1.10807668     1.300
-     4    0.61660677    1.29966345   -2.15436752     1.300
-     5   -2.32223026    0.90380524   -0.46247667     1.300
-     6    0.68823453   -2.74482015    0.57745815     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   177 )     177
-    2 (     26,   444 )     444
-    3 (      7,    47 )      47
-    4 (     13,   155 )     155
-    5 (     14,   148 )     148
-    6 (     28,   475 )     475
- number of -cosmo- surface points =      109
- molecular surface =     90.502 angstrom**2
- molecular volume  =     55.871 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     171.9s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     171.9s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 110 long, buffer is 109
-rtdb_seq_get: "cosmo:qrawe" is 110 long, buffer is 109
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.896D+04 #integrals = 1.776D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6348010768  7.12D-05  2.72D-05    168.7
-                 2     -595.6348008621  4.32D-06  1.95D-06    168.8
-                 3     -595.6348009665  1.10D-06  5.52D-07    168.8
-                 4     -595.6348009478  5.60D-07  2.96D-07    168.9
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6348009478
- (electrostatic) solvation energy =       595.6348009478 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.634800947848
-      One-electron energy =  -1001.801822730571
-      Two-electron energy =    318.907752383859
- Nuclear repulsion energy =     80.837428073337
-             COSMO energy =      6.421841325528
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0320
-    2  -25.8455
-    3  -11.2409
-    4  -10.4216
-    5   -7.8849
-    6   -7.8832
-    7   -7.8832
-    8   -1.2701
-    9   -1.0206
-   10   -0.9298
-   11   -0.6344
-   12   -0.6185
-   13   -0.4306
-   14   -0.4061
-   15   -0.4048
-   16   -0.3752
-   17   -0.3705
-   18   -0.3412
-   19    0.1200
-   20    0.3030
-   21    0.3495
-   22    0.4428
-   23    0.7344
-   24    0.8167
-   25    0.8243
-   26    0.9064
-   27    0.9426
-   28    0.9525
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.270093D+00
-              MO Center=  6.4D-02,  2.8D+00,  7.5D-01, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.820283  2 F  s                 10     -0.251929  2 F  s          
-    11      0.230168  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.020606D+00
-              MO Center=  1.9D-01, -7.9D-01,  1.4D-01, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.478555  6 Cl s                 34      0.429481  6 Cl s          
-    26     -0.388320  6 Cl s                  6      0.329664  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.297903D-01
-              MO Center= -4.0D-02,  1.1D-01, -7.6D-02, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.535492  1 C  s                 34     -0.344672  6 Cl s          
-    30     -0.307202  6 Cl s                 26      0.260937  6 Cl s          
-     2      0.199272  1 C  s                  1     -0.182070  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.343968D-01
-              MO Center= -1.1D-01,  9.1D-01, -2.3D-02, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.338669  1 C  pz                 9      0.263219  1 C  pz         
-    19      0.250413  3 H  s                  3      0.178417  1 C  px         
-     4      0.153016  1 C  py         
-
- Vector   12  Occ=2.000000D+00  E=-6.184894D-01
-              MO Center= -2.9D-01,  6.3D-01, -4.1D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.349100  1 C  px                 7      0.259277  1 C  px         
-    21      0.231327  4 H  s                 23     -0.229290  5 H  s          
-     5     -0.203895  1 C  pz                22      0.164206  4 H  s          
-    24     -0.160478  5 H  s                  9     -0.151371  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.305788D-01
-              MO Center=  2.3D-01, -6.2D-01,  2.6D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.466341  6 Cl py                36      0.434825  6 Cl py         
-    28     -0.221874  6 Cl py                 8     -0.177425  1 C  py         
-    17      0.160191  2 F  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.061214D-01
-              MO Center=  3.6D-01, -1.4D+00,  3.1D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.498237  6 Cl pz                37      0.487074  6 Cl pz         
-    31      0.257450  6 Cl px                35      0.251774  6 Cl px         
-    29     -0.234599  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.048216D-01
-              MO Center=  3.5D-01, -1.4D+00,  3.0D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.501999  6 Cl px                35      0.490711  6 Cl px         
-    33     -0.271066  6 Cl pz                37     -0.264933  6 Cl pz         
-    27     -0.236176  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.752202D-01
-              MO Center=  6.3D-02,  2.8D+00,  7.5D-01, r^2= 4.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.548919  2 F  px                12      0.439894  2 F  px         
-    18     -0.318271  2 F  pz                14     -0.255057  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.705355D-01
-              MO Center=  7.0D-02,  2.7D+00,  7.4D-01, r^2= 8.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.496892  2 F  pz                14      0.396680  2 F  pz         
-    16      0.316440  2 F  px                12      0.254085  2 F  px         
-    20      0.233259  3 H  s                 17     -0.196289  2 F  py         
-     6     -0.178984  1 C  s                 13     -0.166759  2 F  py         
-
- Vector   18  Occ=2.000000D+00  E=-3.412398D-01
-              MO Center=  1.0D-01,  2.1D+00,  6.5D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.534620  2 F  py                13      0.429681  2 F  py         
-    36     -0.250912  6 Cl py                 6      0.219304  1 C  s          
-    32     -0.214887  6 Cl py                18      0.198570  2 F  pz         
-     9      0.156975  1 C  pz                14      0.156656  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.199962D-01
-              MO Center= -9.8D-02,  4.2D-01, -1.1D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.743363  1 C  py                36      0.415785  6 Cl py         
-     4      0.406034  1 C  py                32      0.236106  6 Cl py         
-     6     -0.189886  1 C  s                  7     -0.180956  1 C  px         
-    34      0.167733  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.030384D-01
-              MO Center= -4.1D-01,  5.8D-01, -6.8D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.099458  1 C  s                 22     -1.382146  4 H  s          
-    24     -1.330066  5 H  s                  9     -0.546399  1 C  pz         
-    20     -0.313331  3 H  s                  7     -0.269310  1 C  px         
-     1     -0.150894  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.494884D-01
-              MO Center= -4.8D-01,  5.8D-01, -6.8D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.577544  5 H  s                 22      1.534985  4 H  s          
-     7     -1.261507  1 C  px                 9      0.724902  1 C  pz         
-     3     -0.256818  1 C  px                 8     -0.168347  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.428387D-01
-              MO Center=  2.4D-01,  1.2D+00,  6.4D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.458933  3 H  s                  9     -1.247058  1 C  pz         
-     6     -1.087144  1 C  s                  8     -0.680135  1 C  py         
-     7     -0.643988  1 C  px                24     -0.471843  5 H  s          
-    22     -0.442353  4 H  s                 15     -0.304081  2 F  s          
-    17      0.270486  2 F  py                 5     -0.192984  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.344137D-01
-              MO Center=  4.5D-01, -1.7D+00,  3.8D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.724482  6 Cl s                 34     -1.626155  6 Cl s          
-    26     -0.402873  6 Cl s                 32     -0.392653  6 Cl py         
-    36      0.324365  6 Cl py                 6     -0.219260  1 C  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.167491D-01
-              MO Center=  2.2D-01, -9.4D-01,  1.7D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.932237  6 Cl pz                37     -0.821070  6 Cl pz         
-     9     -0.578309  1 C  pz                32      0.384441  6 Cl py         
-    31      0.380672  6 Cl px                36     -0.361199  6 Cl py         
-    35     -0.331982  6 Cl px                19      0.310091  3 H  s          
-     5      0.279843  1 C  pz                 8     -0.274345  1 C  py         
-
- Vector   25  Occ=0.000000D+00  E= 8.242820D-01
-              MO Center=  2.7D-01, -9.7D-01,  2.2D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.979852  6 Cl px                35     -0.877356  6 Cl px         
-     7     -0.545188  1 C  px                33     -0.465119  6 Cl pz         
-    37      0.418841  6 Cl pz                27     -0.285517  6 Cl px         
-     3      0.260321  1 C  px                23     -0.258851  5 H  s          
-     9      0.255129  1 C  pz                21      0.246621  4 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 9.064448D-01
-              MO Center=  1.4D-01, -7.1D-01,  6.9D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.215775  6 Cl py                32     -1.000879  6 Cl py         
-    34      0.806506  6 Cl s                 30     -0.645217  6 Cl s          
-     8      0.635134  1 C  py                35     -0.346568  6 Cl px         
-     9     -0.295174  1 C  pz                31      0.294981  6 Cl px         
-    21     -0.290278  4 H  s                 37     -0.291536  6 Cl pz         
-
- Vector   27  Occ=0.000000D+00  E= 9.426277D-01
-              MO Center=  1.2D-02,  2.9D-01,  2.4D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.248285  1 C  px                 3     -0.635197  1 C  px         
-    35     -0.615253  6 Cl px                 9     -0.590090  1 C  pz         
-    31      0.515882  6 Cl px                23      0.450559  5 H  s          
-    21     -0.404756  4 H  s                 37      0.305383  6 Cl pz         
-     5      0.301132  1 C  pz                33     -0.257821  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.524605D-01
-              MO Center= -1.3D-01,  6.7D-02, -1.9D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.274388  1 C  pz                37     -0.665052  6 Cl pz         
-     5     -0.661646  1 C  pz                 7      0.564195  1 C  px         
-    33      0.562838  6 Cl pz                 8      0.433141  1 C  py         
-    19     -0.430946  3 H  s                  3     -0.314244  1 C  px         
-    35     -0.305840  6 Cl px                20     -0.261631  3 H  s          
-
-
- center of mass
- --------------
- x =   0.29915439 y =   0.38903706 z =   0.59489959
-
- moments of inertia (a.u.)
- ------------------
-         865.575229720947          68.082304281766          -6.864296522105
-          68.082304281766          52.547433044696         -67.591594048689
-          -6.864296522105         -67.591594048689         849.524543616047
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.44   1.99  0.43  1.45  1.17  1.41
-    2 F    9     9.80   1.98  0.42  2.47  1.58  3.35
-    3 H    1     0.65   0.46  0.19
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.71   0.48  0.23
-    6 Cl  17    17.68   2.00  1.96  5.91  1.07  2.94  0.95  2.85
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.840390      0.000000      9.270440
-     1   0 1 0     -1.649207      0.000000     14.293924
-     1   0 0 1     -1.867976      0.000000     18.778086
-
-     2   2 0 0    -19.593099      0.000000     14.911954
-     2   1 1 0      0.681322      0.000000    -29.643547
-     2   1 0 1     -0.438159      0.000000      9.377478
-     2   0 2 0    -47.955655      0.000000    406.628761
-     2   0 1 1     -5.398530      0.000000     38.365004
-     2   0 0 2    -21.241346      0.000000     31.189787
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.366576   1.350933  -0.403351   -0.007244   0.054583  -0.009996
-   2 F       0.121164   5.373516   1.432241    0.001548   0.003140   0.004418
-   3 H       0.385058   2.285154   1.108077   -0.014823  -0.025470  -0.032789
-   4 H       0.616607   1.299663  -2.154368   -0.001012  -0.007658   0.006177
-   5 H      -2.322230   0.903805  -0.462477    0.019304  -0.013480   0.029462
-   6 Cl      0.688235  -2.744820   0.577458    0.002227  -0.011115   0.002729
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     6
- neb: final energy  -595.63480094784779     
- neb: running bead                     7
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.38328793    1.18264132   -0.46730380     2.000
-     2    0.28887136    5.45541050    1.74268211     1.720
-     3    0.27139045    2.38636456    0.94375572     1.300
-     4    0.57616848    1.18726985   -2.24215658     1.300
-     5   -2.36094005    0.80045410   -0.56913181     1.300
-     6    0.73005420   -2.54388888    0.68973533     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   177 )     177
-    2 (     28,   464 )     464
-    3 (      5,    25 )      25
-    4 (     14,   158 )     158
-    5 (     14,   152 )     152
-    6 (     27,   461 )     461
- number of -cosmo- surface points =      110
- molecular surface =     90.011 angstrom**2
- molecular volume  =     55.532 angstrom**3
- G(cav/disp)       =      1.310 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     172.8s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     172.8s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.881D+04 #integrals = 1.769D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6424633876  7.71D-05  3.03D-05    169.6
-                 2     -595.6424635206  1.15D-06  5.31D-07    169.6
-                 3     -595.6424634240  6.50D-07  3.73D-07    169.7
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6424634240
- (electrostatic) solvation energy =       595.6424634240 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.642463424020
-      One-electron energy =  -1003.193478788970
-      Two-electron energy =    319.546749060647
- Nuclear repulsion energy =     81.594717111101
-             COSMO energy =      6.409549193202
-
-        Time for solution =      0.3s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0549
-    2  -25.8213
-    3  -11.2270
-    4  -10.4454
-    5   -7.9089
-    6   -7.9065
-    7   -7.9065
-    8   -1.2489
-    9   -1.0469
-   10   -0.9216
-   11   -0.6179
-   12   -0.6089
-   13   -0.4504
-   14   -0.4217
-   15   -0.4199
-   16   -0.3562
-   17   -0.3543
-   18   -0.3329
-   19    0.1331
-   20    0.3055
-   21    0.3479
-   22    0.4807
-   23    0.7315
-   24    0.8104
-   25    0.8168
-   26    0.8845
-   27    0.9467
-   28    0.9595
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.248934D+00
-              MO Center=  1.5D-01,  2.9D+00,  9.2D-01, r^2= 3.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.822436  2 F  s                 10     -0.252342  2 F  s          
-    11      0.229651  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.046869D+00
-              MO Center=  2.2D-01, -8.2D-01,  1.9D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.498836  6 Cl s                 34      0.430531  6 Cl s          
-    26     -0.401410  6 Cl s                  6      0.313976  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.216452D-01
-              MO Center= -8.0D-02,  1.7D-01, -1.3D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.570169  1 C  s                 34     -0.328114  6 Cl s          
-    30     -0.287466  6 Cl s                 26      0.242034  6 Cl s          
-     2      0.194930  1 C  s                  1     -0.186637  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.178797D-01
-              MO Center= -1.4D-01,  8.2D-01, -4.4D-02, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.309325  1 C  pz                 9      0.256651  1 C  pz         
-    19      0.244608  3 H  s                  4      0.187364  1 C  py         
-     3      0.180947  1 C  px                 8      0.150810  1 C  py         
-
- Vector   12  Occ=2.000000D+00  E=-6.088526D-01
-              MO Center= -2.8D-01,  5.3D-01, -4.5D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.331542  1 C  px                 7      0.253376  1 C  px         
-    21      0.233246  4 H  s                 23     -0.217328  5 H  s          
-     5     -0.215274  1 C  pz                22      0.170780  4 H  s          
-     9     -0.166439  1 C  pz                24     -0.160492  5 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.504381D-01
-              MO Center=  2.5D-01, -7.9D-01,  2.5D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.473859  6 Cl py                36      0.418304  6 Cl py         
-    28     -0.224770  6 Cl py                 8     -0.184266  1 C  py         
-     4     -0.155934  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.216695D-01
-              MO Center=  3.7D-01, -1.2D+00,  3.7D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.487565  6 Cl pz                37      0.460845  6 Cl pz         
-    31      0.267963  6 Cl px                35      0.253469  6 Cl px         
-    29     -0.227895  6 Cl pz                32      0.156616  6 Cl py         
-
- Vector   15  Occ=2.000000D+00  E=-4.198541D-01
-              MO Center=  3.6D-01, -1.3D+00,  3.4D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.499247  6 Cl px                35      0.472334  6 Cl px         
-    33     -0.292341  6 Cl pz                37     -0.276396  6 Cl pz         
-    27     -0.233124  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.561585D-01
-              MO Center=  1.5D-01,  2.9D+00,  9.2D-01, r^2= 4.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.563907  2 F  px                12      0.448440  2 F  px         
-    18     -0.300674  2 F  pz                14     -0.239282  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.543223D-01
-              MO Center=  1.5D-01,  2.8D+00,  9.2D-01, r^2= 5.7D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.530085  2 F  pz                14      0.419041  2 F  pz         
-    16      0.305825  2 F  px                12      0.242766  2 F  px         
-    17     -0.180388  2 F  py                13     -0.150920  2 F  py         
-
- Vector   18  Occ=2.000000D+00  E=-3.328801D-01
-              MO Center=  1.5D-01,  2.5D+00,  8.2D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.552851  2 F  py                13      0.449873  2 F  py         
-     6      0.296048  1 C  s                 20     -0.264443  3 H  s          
-     9      0.194427  1 C  pz                18      0.189110  2 F  pz         
-    14      0.152927  2 F  pz                36     -0.150204  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 1.330817D-01
-              MO Center= -5.0D-02,  1.3D-01, -8.5D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.780259  1 C  py                36      0.536464  6 Cl py         
-     6     -0.402783  1 C  s                  4      0.364761  1 C  py         
-    34      0.275763  6 Cl s                 32      0.265476  6 Cl py         
-     7     -0.215493  1 C  px                 9     -0.202346  1 C  pz         
-    37     -0.162532  6 Cl pz                35     -0.156947  6 Cl px         
-
- Vector   20  Occ=0.000000D+00  E= 3.054567D-01
-              MO Center= -4.8D-01,  5.2D-01, -7.2D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.043818  1 C  s                 24     -1.384497  5 H  s          
-    22     -1.357341  4 H  s                  9     -0.619790  1 C  pz         
-     7     -0.357682  1 C  px                20     -0.218996  3 H  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.479401D-01
-              MO Center= -4.5D-01,  5.2D-01, -7.4D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.551246  4 H  s                 24     -1.525079  5 H  s          
-     7     -1.255652  1 C  px                 9      0.728717  1 C  pz         
-     3     -0.251320  1 C  px                 8     -0.162820  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.807383D-01
-              MO Center=  1.7D-01,  1.2D+00,  5.4D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.420845  3 H  s                  6     -1.140604  1 C  s          
-     9     -1.140128  1 C  pz                 8     -0.846469  1 C  py         
-     7     -0.550742  1 C  px                24     -0.385161  5 H  s          
-    22     -0.364328  4 H  s                 15     -0.348250  2 F  s          
-    17      0.327026  2 F  py                 5     -0.187420  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.315394D-01
-              MO Center=  4.9D-01, -1.7D+00,  4.7D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.705621  6 Cl s                 34     -1.647793  6 Cl s          
-    32     -0.434832  6 Cl py                26     -0.391672  6 Cl s          
-    36      0.325659  6 Cl py                 6     -0.198912  1 C  s          
-     8     -0.158698  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.104492D-01
-              MO Center=  2.8D-01, -9.7D-01,  2.7D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.918867  6 Cl pz                37     -0.810977  6 Cl pz         
-    32      0.490860  6 Cl py                36     -0.481057  6 Cl py         
-    31      0.400357  6 Cl px                 9     -0.395672  1 C  pz         
-    35     -0.346884  6 Cl px                 8     -0.287094  1 C  py         
-    19      0.284324  3 H  s                 29     -0.267440  6 Cl pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.168328D-01
-              MO Center=  3.1D-01, -1.0D+00,  2.8D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.997287  6 Cl px                35     -0.902330  6 Cl px         
-    33     -0.512940  6 Cl pz                37      0.466653  6 Cl pz         
-     7     -0.405852  1 C  px                27     -0.289308  6 Cl px         
-    23     -0.228792  5 H  s                 21      0.223271  4 H  s          
-     3      0.216394  1 C  px                 9      0.209625  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.845453D-01
-              MO Center=  1.4D-01, -6.3D-01,  9.1D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.240032  6 Cl py                34      1.051720  6 Cl s          
-    32     -0.896586  6 Cl py                 8      0.846888  1 C  py         
-    30     -0.761017  6 Cl s                 37     -0.486346  6 Cl pz         
-    35     -0.440577  6 Cl px                33      0.379298  6 Cl pz         
-     4     -0.338186  1 C  py                31      0.337134  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.467140D-01
-              MO Center= -2.9D-02,  3.3D-01, -5.7D-03, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.249515  1 C  px                 9     -0.673068  1 C  pz         
-     3     -0.639559  1 C  px                35     -0.582320  6 Cl px         
-    23      0.458131  5 H  s                 21     -0.441889  4 H  s          
-    31      0.437560  6 Cl px                 5      0.346238  1 C  pz         
-    37      0.321975  6 Cl pz                33     -0.244410  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.595045D-01
-              MO Center= -1.5D-01,  1.3D-01, -2.5D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.268764  1 C  pz                 5     -0.666974  1 C  pz         
-     7      0.626863  1 C  px                37     -0.586174  6 Cl pz         
-     8      0.545567  1 C  py                33      0.441125  6 Cl pz         
-    19     -0.431231  3 H  s                  3     -0.342710  1 C  px         
-    35     -0.281703  6 Cl px                21      0.275647  4 H  s          
-
-
- center of mass
- --------------
- x =   0.36081040 y =   0.48248824 z =   0.72093214
-
- moments of inertia (a.u.)
- ------------------
-         847.632645251665          53.015898531611         -11.686213766970
-          53.015898531611          66.417519200007         -87.760080744130
-         -11.686213766970         -87.760080744130         819.276905052379
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.56   1.99  0.40  1.48  1.21  1.48
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.37
-    3 H    1     0.65   0.45  0.20
-    4 H    1     0.72   0.48  0.25
-    5 H    1     0.72   0.48  0.25
-    6 Cl  17    17.52   2.00  1.96  5.91  1.09  2.95  0.93  2.69
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.891342      0.000000     11.197655
-     1   0 1 0     -2.572857      0.000000     17.322520
-     1   0 0 1     -2.169690      0.000000     22.738284
-
-     2   2 0 0    -19.614975      0.000000     16.672784
-     2   1 1 0     -0.402438      0.000000    -20.666672
-     2   1 0 1     -0.750142      0.000000     14.473573
-     2   0 2 0    -48.194981      0.000000    394.003749
-     2   0 1 1     -7.353786      0.000000     51.553665
-     2   0 0 2    -22.185490      0.000000     42.972049
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.383288   1.182641  -0.467304    0.001734   0.050242   0.014209
-   2 F       0.288871   5.455410   1.742682   -0.001328   0.004605  -0.000577
-   3 H       0.271390   2.386365   0.943756   -0.008134  -0.031839  -0.023311
-   4 H       0.576168   1.187270  -2.242157    0.000146  -0.003885   0.004198
-   5 H      -2.360940   0.800454  -0.569132    0.004511  -0.004305   0.002278
-   6 Cl      0.730054  -2.543889   0.689735    0.003071  -0.014819   0.003202
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.39   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     7
- neb: final energy  -595.64246342402043     
- neb: running bead                     8
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.41607795    1.07682117   -0.55205536     2.000
-     2    0.45735575    5.53451336    2.05632402     1.720
-     3    0.16023002    2.45230627    0.77776117     1.300
-     4    0.53423441    1.07200561   -2.33361187     1.300
-     5   -2.39336454    0.68517565   -0.67206840     1.300
-     6    0.77987883   -2.35257062    0.82123139     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   183 )     183
-    2 (     28,   481 )     481
-    3 (      3,     5 )       5
-    4 (     14,   161 )     161
-    5 (     14,   153 )     153
-    6 (     25,   451 )     451
- number of -cosmo- surface points =      106
- molecular surface =     90.113 angstrom**2
- molecular volume  =     55.618 angstrom**3
- G(cav/disp)       =      1.311 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     173.6s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     173.6s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 110 long, buffer is 106
-rtdb_seq_get: "cosmo:qrawe" is 110 long, buffer is 106
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.846D+04 #integrals = 1.755D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6491791259  5.50D-05  2.26D-05    170.3
-                 2     -595.6491792489  1.58D-06  8.63D-07    170.4
-                 3     -595.6491791905  5.81D-07  4.14D-07    170.5
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6491791905
- (electrostatic) solvation energy =       595.6491791905 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.649179190459
-      One-electron energy =  -1003.793807637797
-      Two-electron energy =    319.775955056331
- Nuclear repulsion energy =     81.934827110937
-             COSMO energy =      6.433846280069
-
-        Time for solution =      0.3s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0671
-    2  -25.8148
-    3  -11.2223
-    4  -10.4585
-    5   -7.9221
-    6   -7.9193
-    7   -7.9193
-    8   -1.2412
-    9   -1.0658
-   10   -0.9175
-   11   -0.6109
-   12   -0.6064
-   13   -0.4668
-   14   -0.4294
-   15   -0.4275
-   16   -0.3505
-   17   -0.3499
-   18   -0.3316
-   19    0.1463
-   20    0.3074
-   21    0.3467
-   22    0.4820
-   23    0.7304
-   24    0.8091
-   25    0.8133
-   26    0.8725
-   27    0.9469
-   28    0.9622
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.241241D+00
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 3.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.824776  2 F  s                 10     -0.252799  2 F  s          
-    11      0.229838  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.065820D+00
-              MO Center=  2.4D-01, -7.6D-01,  2.3D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.502636  6 Cl s                 34      0.419850  6 Cl s          
-    26     -0.402191  6 Cl s                  6      0.317837  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.174698D-01
-              MO Center= -9.3D-02,  1.6D-01, -1.5D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.580480  1 C  s                 34     -0.331477  6 Cl s          
-    30     -0.289153  6 Cl s                 26      0.241303  6 Cl s          
-     2      0.188877  1 C  s                  1     -0.186099  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.108732D-01
-              MO Center= -1.5D-01,  7.4D-01, -9.0D-02, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.293725  1 C  pz                 9      0.250231  1 C  pz         
-    19      0.241710  3 H  s                  4      0.211330  1 C  py         
-     8      0.179927  1 C  py                 3      0.165206  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.064324D-01
-              MO Center= -2.8D-01,  4.5D-01, -4.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.328173  1 C  px                 7      0.257655  1 C  px         
-    21      0.228352  4 H  s                 23     -0.213634  5 H  s          
-     5     -0.209254  1 C  pz                22      0.167048  4 H  s          
-     9     -0.166110  1 C  pz                24     -0.157973  5 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.667726D-01
-              MO Center=  2.5D-01, -7.5D-01,  2.6D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.455196  6 Cl py                36      0.379090  6 Cl py         
-    28     -0.215238  6 Cl py                 8     -0.193425  1 C  py         
-     4     -0.174365  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.293701D-01
-              MO Center=  3.9D-01, -1.1D+00,  4.3D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.472033  6 Cl pz                37      0.438029  6 Cl pz         
-    31      0.252180  6 Cl px                35      0.234292  6 Cl px         
-    32      0.225284  6 Cl py                29     -0.219632  6 Cl pz         
-    36      0.209443  6 Cl py         
-
- Vector   15  Occ=2.000000D+00  E=-4.275077D-01
-              MO Center=  3.8D-01, -1.2D+00,  3.9D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.501150  6 Cl px                35      0.466097  6 Cl px         
-    33     -0.293955  6 Cl pz                37     -0.273031  6 Cl pz         
-    27     -0.233000  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.505269D-01
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.636205  2 F  px                12      0.504933  2 F  px         
-
- Vector   17  Occ=2.000000D+00  E=-3.499493D-01
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.6D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.586502  2 F  pz                14      0.464477  2 F  pz         
-    17     -0.251134  2 F  py                13     -0.202309  2 F  py         
-
- Vector   18  Occ=2.000000D+00  E=-3.315827D-01
-              MO Center=  2.2D-01,  2.6D+00,  9.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.537919  2 F  py                13      0.439366  2 F  py         
-    20     -0.318062  3 H  s                  6      0.312906  1 C  s          
-    18      0.228885  2 F  pz                 9      0.187659  1 C  pz         
-    14      0.187429  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.462664D-01
-              MO Center= -2.1D-02, -3.9D-03, -6.5D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.782423  1 C  py                36      0.605030  6 Cl py         
-     6     -0.571040  1 C  s                 34      0.365618  6 Cl s          
-     4      0.329807  1 C  py                 9     -0.279566  1 C  pz         
-    32      0.270670  6 Cl py                 7     -0.259982  1 C  px         
-    37     -0.238083  6 Cl pz                35     -0.207249  6 Cl px         
-
- Vector   20  Occ=0.000000D+00  E= 3.074127D-01
-              MO Center= -5.0D-01,  4.5D-01, -7.7D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.020242  1 C  s                 24     -1.396327  5 H  s          
-    22     -1.354035  4 H  s                  9     -0.653617  1 C  pz         
-     7     -0.385139  1 C  px                20     -0.191311  3 H  s          
-    30      0.164215  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.467035D-01
-              MO Center= -4.6D-01,  4.6D-01, -7.9D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.553199  4 H  s                 24     -1.512402  5 H  s          
-     7     -1.257691  1 C  px                 9      0.730218  1 C  pz         
-     3     -0.247404  1 C  px                 8     -0.165589  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.819845D-01
-              MO Center=  9.6D-02,  1.2D+00,  4.2D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.280136  3 H  s                  6     -1.065206  1 C  s          
-     9     -1.033653  1 C  pz                 8     -0.905514  1 C  py         
-     7     -0.471541  1 C  px                24     -0.351291  5 H  s          
-    22     -0.342676  4 H  s                 15     -0.308057  2 F  s          
-    17      0.304473  2 F  py                 5     -0.183584  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.303647D-01
-              MO Center=  5.2D-01, -1.5D+00,  5.6D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.694907  6 Cl s                 34     -1.669998  6 Cl s          
-    32     -0.443691  6 Cl py                26     -0.384599  6 Cl s          
-    36      0.307371  6 Cl py                 8     -0.196064  1 C  py         
-    33      0.184907  6 Cl pz                 6     -0.179690  1 C  s          
-    31      0.160243  6 Cl px         
-
- Vector   24  Occ=0.000000D+00  E= 8.090646D-01
-              MO Center=  3.3D-01, -9.6D-01,  3.5D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.902672  6 Cl pz                37     -0.801714  6 Cl pz         
-    32      0.584292  6 Cl py                36     -0.574713  6 Cl py         
-    31      0.383158  6 Cl px                35     -0.332764  6 Cl px         
-     9     -0.291557  1 C  pz                 8     -0.273753  1 C  py         
-    19      0.261633  3 H  s                 29     -0.261722  6 Cl pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.132764D-01
-              MO Center=  3.4D-01, -9.9D-01,  3.5D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.010697  6 Cl px                35     -0.922209  6 Cl px         
-    33     -0.526161  6 Cl pz                37      0.483142  6 Cl pz         
-     7     -0.331957  1 C  px                27     -0.292284  6 Cl px         
-    23     -0.212124  5 H  s                 21      0.208677  4 H  s          
-     3      0.191215  1 C  px                 9      0.177740  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.725304D-01
-              MO Center=  1.7D-01, -6.3D-01,  1.5D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.241904  6 Cl py                34      1.200143  6 Cl s          
-     8      0.916800  1 C  py                32     -0.837134  6 Cl py         
-    30     -0.819642  6 Cl s                 37     -0.624453  6 Cl pz         
-    35     -0.518387  6 Cl px                33      0.453921  6 Cl pz         
-    31      0.371370  6 Cl px                 4     -0.340413  1 C  py         
-
- Vector   27  Occ=0.000000D+00  E= 9.469262D-01
-              MO Center= -5.4D-02,  3.5D-01, -5.1D-02, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.272554  1 C  px                 9     -0.677343  1 C  pz         
-     3     -0.654774  1 C  px                35     -0.572753  6 Cl px         
-    23      0.470276  5 H  s                 21     -0.450446  4 H  s          
-    31      0.396052  6 Cl px                 5      0.345693  1 C  pz         
-    37      0.313185  6 Cl pz                33     -0.218846  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.621705D-01
-              MO Center= -1.8D-01,  1.5D-01, -2.9D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.269150  1 C  pz                 5     -0.666079  1 C  pz         
-     8      0.657104  1 C  py                 7      0.594292  1 C  px         
-    37     -0.532859  6 Cl pz                19     -0.444209  3 H  s          
-    33      0.363526  6 Cl pz                36     -0.339540  6 Cl py         
-     3     -0.322819  1 C  px                21      0.293732  4 H  s          
-
-
- center of mass
- --------------
- x =   0.42404778 y =   0.58043295 z =   0.85394619
-
- moments of inertia (a.u.)
- ------------------
-         837.657245259079          39.105302209538         -18.527745719754
-          39.105302209538          84.819283101139        -106.263612323747
-         -18.527745719754        -106.263612323747         794.839411727436
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.64   1.99  0.38  1.50  1.23  1.54
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.38
-    3 H    1     0.67   0.44  0.23
-    4 H    1     0.72   0.48  0.25
-    5 H    1     0.72   0.48  0.25
-    6 Cl  17    17.41   2.00  1.96  5.91  1.10  2.96  0.91  2.58
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.002496      0.000000     13.178774
-     1   0 1 0     -3.152813      0.000000     20.487334
-     1   0 0 1     -2.496042      0.000000     26.927598
-
-     2   2 0 0    -19.686690      0.000000     19.300154
-     2   1 1 0     -1.392969      0.000000    -11.771556
-     2   1 0 1     -1.155888      0.000000     21.216699
-     2   0 2 0    -48.504068      0.000000    384.355279
-     2   0 1 1     -9.154548      0.000000     64.961082
-     2   0 0 2    -23.259135      0.000000     57.852297
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.416078   1.076821  -0.552055   -0.001112   0.035579   0.004117
-   2 F       0.457356   5.534513   2.056324   -0.000574   0.008681   0.000890
-   3 H       0.160230   2.452306   0.777761   -0.003673  -0.025936  -0.013739
-   4 H       0.534234   1.072006  -2.333612   -0.000103  -0.002765   0.004008
-   5 H      -2.393365   0.685176  -0.672068    0.003984  -0.003392   0.001983
-   6 Cl      0.779879  -2.352571   0.821231    0.001477  -0.012167   0.002741
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     8
- neb: final energy  -595.64917919045854     
- neb: running bead                     9
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.45164851    0.98015533   -0.63110263     2.000
-     2    0.62102941    5.62005560    2.36259601     1.720
-     3    0.05896205    2.49756082    0.61530117     1.300
-     4    0.49065205    0.95852947   -2.42691656     1.300
-     5   -2.43423205    0.57804114   -0.77284792     1.300
-     6    0.83749358   -2.16609091    0.95055088     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     23,   194 )     194
-    2 (     29,   500 )     500
-    3 (      0,     0 )       0
-    4 (     14,   164 )     164
-    5 (     14,   156 )     156
-    6 (     26,   445 )     445
- number of -cosmo- surface points =      106
- molecular surface =     91.619 angstrom**2
- molecular volume  =     56.503 angstrom**3
- G(cav/disp)       =      1.318 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     174.3s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     174.3s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.806D+04 #integrals = 1.727D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6507289815  2.40D-05  8.58D-06    171.1
-                 2     -595.6507294950  3.60D-06  1.70D-06    171.2
-                 3     -595.6507296425  1.80D-06  8.28D-07    171.2
-                 4     -595.6507296376  4.22D-07  1.86D-07    171.3
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6507296376
- (electrostatic) solvation energy =       595.6507296376 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.650729637635
-      One-electron energy =  -1003.851997304713
-      Two-electron energy =    319.765970351647
- Nuclear repulsion energy =     82.020842993339
-             COSMO energy =      6.414454322092
-
-        Time for solution =      0.3s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0752
-    2  -25.8068
-    3  -11.2225
-    4  -10.4676
-    5   -7.9314
-    6   -7.9282
-    7   -7.9281
-    8   -1.2324
-    9   -1.0816
-   10   -0.9139
-   11   -0.6061
-   12   -0.6048
-   13   -0.4820
-   14   -0.4336
-   15   -0.4324
-   16   -0.3432
-   17   -0.3430
-   18   -0.3272
-   19    0.1594
-   20    0.3077
-   21    0.3435
-   22    0.4575
-   23    0.7297
-   24    0.8088
-   25    0.8102
-   26    0.8653
-   27    0.9496
-   28    0.9656
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.232386D+00
-              MO Center=  3.3D-01,  3.0D+00,  1.2D+00, r^2= 3.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.828530  2 F  s                 10     -0.253288  2 F  s          
-    11      0.229665  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.081594D+00
-              MO Center=  2.5D-01, -6.9D-01,  2.6D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.504479  6 Cl s                 34      0.408557  6 Cl s          
-    26     -0.401725  6 Cl s                  6      0.321220  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.139429D-01
-              MO Center= -1.0D-01,  1.4D-01, -1.7D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.584954  1 C  s                 34     -0.337020  6 Cl s          
-    30     -0.291881  6 Cl s                 26      0.242028  6 Cl s          
-     1     -0.184908  1 C  s                  2      0.184154  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.061187D-01
-              MO Center= -2.1D-01,  6.4D-01, -1.2D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.250552  1 C  pz                19      0.234300  3 H  s          
-     4      0.230170  1 C  py                 9      0.218879  1 C  pz         
-     8      0.202156  1 C  py                 3      0.193767  1 C  px         
-     7      0.163141  1 C  px                23     -0.158383  5 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.048340D-01
-              MO Center= -2.4D-01,  3.9D-01, -5.1D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.302276  1 C  px                 7      0.242982  1 C  px         
-     5     -0.238724  1 C  pz                21      0.235195  4 H  s          
-     9     -0.196408  1 C  pz                23     -0.190535  5 H  s          
-    22      0.171105  4 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.820280D-01
-              MO Center=  2.5D-01, -6.7D-01,  2.7D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.423573  6 Cl py                36      0.331856  6 Cl py         
-     8     -0.200938  1 C  py                28     -0.199694  6 Cl py         
-    33     -0.192541  6 Cl pz                 4     -0.187502  1 C  py         
-    31     -0.160941  6 Cl px         
-
- Vector   14  Occ=2.000000D+00  E=-4.336261D-01
-              MO Center=  4.0D-01, -9.8D-01,  4.8D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.425040  6 Cl pz                37      0.390058  6 Cl pz         
-    32      0.296571  6 Cl py                36      0.271857  6 Cl py         
-    31      0.263818  6 Cl px                35      0.242624  6 Cl px         
-    29     -0.197060  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.324094D-01
-              MO Center=  3.9D-01, -1.0D+00,  4.3D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.483265  6 Cl px                35      0.444366  6 Cl px         
-    33     -0.325083  6 Cl pz                37     -0.298505  6 Cl pz         
-    27     -0.223966  6 Cl px                29      0.150638  6 Cl pz         
-
- Vector   16  Occ=2.000000D+00  E=-3.432163D-01
-              MO Center=  3.3D-01,  3.0D+00,  1.2D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.634360  2 F  px                12      0.502947  2 F  px         
-
- Vector   17  Occ=2.000000D+00  E=-3.430203D-01
-              MO Center=  3.3D-01,  3.0D+00,  1.2D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.555477  2 F  pz                14      0.440166  2 F  pz         
-    17     -0.320279  2 F  py                13     -0.254695  2 F  py         
-
- Vector   18  Occ=2.000000D+00  E=-3.271928D-01
-              MO Center=  3.0D-01,  2.8D+00,  1.1D+00, r^2= 1.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.514761  2 F  py                13      0.417557  2 F  py         
-    20     -0.332664  3 H  s                  6      0.300423  1 C  s          
-    18      0.287599  2 F  pz                14      0.233742  2 F  pz         
-     8      0.168854  1 C  py                 9      0.163457  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.594368D-01
-              MO Center=  5.1D-03, -8.7D-02, -3.7D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8     -0.767872  1 C  py                 6      0.738143  1 C  s          
-    36     -0.644321  6 Cl py                34     -0.447912  6 Cl s          
-     9      0.350391  1 C  pz                37      0.321653  6 Cl pz         
-     4     -0.300390  1 C  py                 7      0.296541  1 C  px         
-    32     -0.264044  6 Cl py                35      0.262090  6 Cl px         
-
- Vector   20  Occ=0.000000D+00  E= 3.076820D-01
-              MO Center= -5.2D-01,  4.0D-01, -8.1D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.988259  1 C  s                 24     -1.385697  5 H  s          
-    22     -1.347523  4 H  s                  9     -0.677759  1 C  pz         
-     7     -0.397897  1 C  px                20     -0.200913  3 H  s          
-    30      0.174698  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.435037D-01
-              MO Center= -4.8D-01,  4.0D-01, -8.3D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.534488  4 H  s                 24     -1.498991  5 H  s          
-     7     -1.253221  1 C  px                 9      0.722227  1 C  pz         
-     3     -0.246648  1 C  px                 8     -0.162298  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.575247D-01
-              MO Center=  3.2D-02,  1.3D+00,  3.2D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.118674  3 H  s                  6     -0.956731  1 C  s          
-     8     -0.928230  1 C  py                 9     -0.932838  1 C  pz         
-     7     -0.410803  1 C  px                24     -0.346237  5 H  s          
-    22     -0.340097  4 H  s                 17      0.247488  2 F  py         
-    15     -0.234847  2 F  s                  4     -0.179425  1 C  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.296616D-01
-              MO Center=  5.7D-01, -1.4D+00,  6.5D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.692847  6 Cl s                 34     -1.700716  6 Cl s          
-    32     -0.434619  6 Cl py                26     -0.380101  6 Cl s          
-    36      0.275380  6 Cl py                33      0.221888  6 Cl pz         
-     8     -0.217840  1 C  py                31      0.182548  6 Cl px         
-
- Vector   24  Occ=0.000000D+00  E= 8.087846D-01
-              MO Center=  3.8D-01, -9.5D-01,  4.3D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.819873  6 Cl pz                37     -0.738649  6 Cl pz         
-    32      0.673697  6 Cl py                36     -0.651699  6 Cl py         
-    31      0.476230  6 Cl px                35     -0.425753  6 Cl px         
-    29     -0.236814  6 Cl pz                19      0.232975  3 H  s          
-     8     -0.227909  1 C  py                 9     -0.198393  1 C  pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.101853D-01
-              MO Center=  3.6D-01, -9.5D-01,  4.1D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.972507  6 Cl px                35     -0.896336  6 Cl px         
-    33     -0.629789  6 Cl pz                37      0.579716  6 Cl pz         
-    27     -0.280542  6 Cl px                 7     -0.263107  1 C  px         
-    21      0.207170  4 H  s                 23     -0.191007  5 H  s          
-    29      0.181698  6 Cl pz                 9      0.170364  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.653004D-01
-              MO Center=  2.3D-01, -6.6D-01,  2.4D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.314961  6 Cl s                 36      1.253032  6 Cl py         
-     8      0.900020  1 C  py                30     -0.864693  6 Cl s          
-    32     -0.816278  6 Cl py                37     -0.734189  6 Cl pz         
-    35     -0.576284  6 Cl px                33      0.503142  6 Cl pz         
-    31      0.390812  6 Cl px                 9     -0.385711  1 C  pz         
-
- Vector   27  Occ=0.000000D+00  E= 9.496487D-01
-              MO Center= -8.3D-02,  3.5D-01, -8.9D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.270022  1 C  px                 9     -0.716184  1 C  pz         
-     3     -0.656707  1 C  px                35     -0.564756  6 Cl px         
-    23      0.468568  5 H  s                 21     -0.465530  4 H  s          
-     5      0.368758  1 C  pz                31      0.362985  6 Cl px         
-    37      0.319139  6 Cl pz                33     -0.206442  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.655709D-01
-              MO Center= -1.9D-01,  1.6D-01, -3.3D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.222619  1 C  pz                 8      0.785076  1 C  py         
-     5     -0.638664  1 C  pz                 7      0.592558  1 C  px         
-    37     -0.477961  6 Cl pz                19     -0.469487  3 H  s          
-    36     -0.383265  6 Cl py                 4     -0.363543  1 C  py         
-     3     -0.314969  1 C  px                33      0.297121  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.48942238 y =   0.67913359 z =   0.98487582
-
- moments of inertia (a.u.)
- ------------------
-         833.816527339885          26.167235769953         -26.611250868976
-          26.167235769953         106.416203769982        -125.444938018304
-         -26.611250868976        -125.444938018304         775.389169166894
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.69   1.99  0.37  1.51  1.23  1.58
-    2 F    9     9.85   1.98  0.42  2.47  1.58  3.39
-    3 H    1     0.69   0.44  0.25
-    4 H    1     0.72   0.47  0.25
-    5 H    1     0.72   0.47  0.25
-    6 Cl  17    17.33   2.00  1.96  5.91  1.10  2.97  0.90  2.49
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.134206      0.000000     15.232146
-     1   0 1 0     -3.616675      0.000000     23.672018
-     1   0 0 1     -2.824508      0.000000     31.051650
-
-     2   2 0 0    -19.803682      0.000000     22.788441
-     2   1 1 0     -2.358049      0.000000     -2.873139
-     2   1 0 1     -1.628712      0.000000     29.175557
-     2   0 2 0    -49.205583      0.000000    377.283319
-     2   0 1 1    -11.008852      0.000000     79.550906
-     2   0 0 2    -24.471708      0.000000     74.852594
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.451649   0.980155  -0.631103   -0.003978   0.010707  -0.009483
-   2 F       0.621029   5.620056   2.362596    0.001626   0.010904   0.004744
-   3 H       0.058962   2.497561   0.615301   -0.001958  -0.015096  -0.007349
-   4 H       0.490652   0.958529  -2.426917    0.000459  -0.001805   0.000695
-   5 H      -2.434232   0.578041  -0.772848    0.000754  -0.002383   0.000551
-   6 Cl      0.837494  -2.166091   0.950551    0.003097  -0.002327   0.010842
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     9
- neb: final energy  -595.65072963763521     
- neb: reducing timestep=   1.2500000000000002E-002
- neb: sum0a,sum0b,sum0,sum0_old=   2.4984858511895667E-002   2.4987159479655005E-002   2.4987159479655005E-002   2.4984858511895667E-002                    8 F   3.9062500000000008E-004
- neb: sum,sum0,sum0_old=   2.4984858511895667E-002   2.4987159479655005E-002   2.4984858511895667E-002
- neb: |<s|s>|,<g|s>=   1.5806599416666338E-002   2.4984858511895667E-002
- neb: taking fixed point step, running internal beads
- neb: running bead                     2
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.28974295    2.21530295   -0.07125920     2.000
-     2   -0.48873358    4.96727362    0.28162016     1.720
-     3    0.73811041    1.82398397    1.57269526     1.300
-     4    0.74073605    1.68008393   -1.75876948     1.300
-     5   -2.10651706    1.27172225   -0.08417813     1.300
-     6    0.52840365   -3.49011529    0.15747234     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   175 )     175
-    2 (     24,   361 )     361
-    3 (      9,   134 )     134
-    4 (     10,   142 )     142
-    5 (     14,   135 )     135
-    6 (     28,   508 )     508
- number of -cosmo- surface points =      105
- molecular surface =     90.271 angstrom**2
- molecular volume  =     55.740 angstrom**3
- G(cav/disp)       =      1.311 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     175.2s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     175.2s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 105
-rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 105
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.808D+04 #integrals = 1.677D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7542938876  2.08D-05  5.47D-06    171.9
-                 2     -595.7542941315  4.68D-06  1.61D-06    172.0
-                 3     -595.7542939738  1.26D-06  3.69D-07    172.0
-                 4     -595.7542939975  1.44D-07  3.81D-08    172.1
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7542939975
- (electrostatic) solvation energy =       595.7542939975 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.754293997460
-      One-electron energy =  -1001.653845925086
-      Two-electron energy =    318.306270056767
- Nuclear repulsion energy =     81.068976060919
-             COSMO energy =      6.524305809939
-
-        Time for solution =      0.3s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9727
-    2  -26.0988
-    3  -11.2221
-    4  -10.3617
-    5   -7.8245
-    6   -7.8245
-    7   -7.8245
-    8   -1.5157
-    9   -0.9485
-   10   -0.9267
-   11   -0.6552
-   12   -0.6419
-   13   -0.6022
-   14   -0.5083
-   15   -0.5081
-   16   -0.3629
-   17   -0.3627
-   18   -0.3595
-   19    0.3004
-   20    0.3284
-   21    0.3639
-   22    0.3811
-   23    0.7403
-   24    0.8681
-   25    0.8701
-   26    0.8763
-   27    0.9491
-   28    0.9589
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    9  Occ=2.000000D+00  E=-9.485379D-01
-              MO Center=  1.4D-01, -8.5D-01,  5.3D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.455482  6 Cl s                 30      0.452677  6 Cl s          
-    26     -0.378482  6 Cl s                  6      0.321964  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.267460D-01
-              MO Center= -2.9D-05,  2.1D-01,  2.7D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.480855  1 C  s                 34     -0.335165  6 Cl s          
-    30     -0.319644  6 Cl s                 26      0.270419  6 Cl s          
-    15     -0.221091  2 F  s                  2      0.175563  1 C  s          
-     1     -0.165910  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.551667D-01
-              MO Center= -1.9D-01,  1.8D+00,  7.2D-02, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.311072  2 F  pz                14      0.288343  2 F  pz         
-     5      0.242798  1 C  pz                 9      0.215160  1 C  pz         
-    16      0.204142  2 F  px                12      0.188476  2 F  px         
-    19      0.153489  3 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.418936D-01
-              MO Center= -2.4D-01,  1.9D+00, -6.1D-03, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.352819  2 F  px                12      0.326173  2 F  px         
-     7      0.230936  1 C  px                 3      0.226267  1 C  px         
-    18     -0.209762  2 F  pz                14     -0.193890  2 F  pz         
-
- Vector   13  Occ=2.000000D+00  E=-6.021693D-01
-              MO Center= -2.1D-01,  2.2D+00,  1.2D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.463368  2 F  py                13      0.389602  2 F  py         
-     4     -0.256171  1 C  py                18      0.186631  2 F  pz         
-    14      0.162482  2 F  pz                 8     -0.155860  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-5.083410D-01
-              MO Center= -2.8D-01,  1.7D+00,  1.4D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.428152  2 F  px                12      0.361444  2 F  px         
-     3     -0.279112  1 C  px                24      0.213922  5 H  s          
-    23      0.196224  5 H  s                 19     -0.176141  3 H  s          
-    18      0.156250  2 F  pz                20     -0.156863  3 H  s          
-
- Vector   15  Occ=2.000000D+00  E=-5.080891D-01
-              MO Center= -9.0D-02,  1.7D+00, -4.8D-02, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.413557  2 F  pz                14      0.349538  2 F  pz         
-     5     -0.276306  1 C  pz                22      0.230908  4 H  s          
-    21      0.211084  4 H  s          
-
- Vector   16  Occ=2.000000D+00  E=-3.629350D-01
-              MO Center=  2.8D-01, -1.8D+00,  8.3D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.580687  6 Cl pz                33      0.549824  6 Cl pz         
-    29     -0.263165  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.627485D-01
-              MO Center=  2.8D-01, -1.8D+00,  8.3D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.579454  6 Cl px                31      0.549026  6 Cl px         
-    27     -0.262743  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.595242D-01
-              MO Center=  2.7D-01, -1.8D+00,  8.4D-02, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.575324  6 Cl py                32      0.552015  6 Cl py         
-    28     -0.263420  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 3.003959D-01
-              MO Center= -6.4D-02,  1.1D+00,  1.0D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.564089  1 C  s                 20     -1.161839  3 H  s          
-     8     -0.944439  1 C  py                24     -0.776474  5 H  s          
-    22     -0.770218  4 H  s                 15      0.357659  2 F  s          
-     4     -0.263795  1 C  py                17     -0.251444  2 F  py         
-     7      0.235744  1 C  px                 9      0.172521  1 C  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.283701D-01
-              MO Center= -3.0D-01,  9.8D-01, -4.1D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.554542  1 C  s                 22     -1.076451  4 H  s          
-    24     -1.005733  5 H  s                  9     -0.584555  1 C  pz         
-    15     -0.382104  2 F  s                 17      0.366151  2 F  py         
-     7     -0.337593  1 C  px                 8      0.219260  1 C  py         
-    13      0.199114  2 F  py                30      0.198587  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.639429D-01
-              MO Center= -3.8D-01,  7.9D-01, -4.3D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.507205  5 H  s                 22      1.441946  4 H  s          
-     7     -1.193910  1 C  px                 9      0.660747  1 C  pz         
-     3     -0.280324  1 C  px                 8     -0.167453  1 C  py         
-     5      0.156151  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.810893D-01
-              MO Center=  2.6D-01,  1.0D+00,  6.1D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.829479  3 H  s                  9     -1.132686  1 C  pz         
-     6     -0.739650  1 C  s                 22     -0.580534  4 H  s          
-     7     -0.572793  1 C  px                24     -0.539377  5 H  s          
-     8     -0.498998  1 C  py                15      0.375496  2 F  s          
-    17     -0.310505  2 F  py                 5     -0.233147  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.403407D-01
-              MO Center=  2.6D-01, -1.7D+00,  7.2D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.742920  6 Cl s                 34     -1.603443  6 Cl s          
-    26     -0.417071  6 Cl s                  6     -0.386246  1 C  s          
-     4     -0.272521  1 C  py                 8      0.183941  1 C  py         
-    20      0.175993  3 H  s                 32     -0.161766  6 Cl py         
-    36      0.152625  6 Cl py         
-
- Vector   24  Occ=0.000000D+00  E= 8.681006D-01
-              MO Center=  2.0D-01, -1.5D+00,  8.5D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.124489  6 Cl pz                37     -1.039112  6 Cl pz         
-     9     -0.559294  1 C  pz                29     -0.326841  6 Cl pz         
-    31     -0.269999  6 Cl px                21     -0.262867  4 H  s          
-    35      0.250103  6 Cl px                 5      0.181065  1 C  pz         
-    22     -0.171414  4 H  s                 19      0.167104  3 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.700752D-01
-              MO Center=  2.5D-01, -1.5D+00,  5.2D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.127715  6 Cl px                35     -1.043925  6 Cl px         
-     7     -0.521819  1 C  px                27     -0.327619  6 Cl px         
-    33      0.275536  6 Cl pz                37     -0.255225  6 Cl pz         
-    23     -0.248042  5 H  s                  9     -0.180618  1 C  pz         
-    24     -0.176064  5 H  s                 19      0.172307  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 8.763432D-01
-              MO Center=  1.7D-01, -1.1D+00,  4.7D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.032631  6 Cl py                36     -0.920897  6 Cl py         
-     4     -0.500878  1 C  py                 8      0.408339  1 C  py         
-     6     -0.328195  1 C  s                 28     -0.302294  6 Cl py         
-    20      0.164605  3 H  s                 31     -0.157856  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.490969D-01
-              MO Center= -1.7D-01,  8.3D-01, -1.6D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.189648  1 C  pz                 7      0.753878  1 C  px         
-     5     -0.619973  1 C  pz                19     -0.504756  3 H  s          
-     3     -0.406301  1 C  px                33      0.379811  6 Cl pz         
-    37     -0.378412  6 Cl pz                23      0.286372  5 H  s          
-    21      0.242531  4 H  s                 31      0.225445  6 Cl px         
-
- Vector   28  Occ=0.000000D+00  E= 9.589104D-01
-              MO Center= -7.2D-02,  9.1D-01,  7.8D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.116308  1 C  px                 9     -0.727074  1 C  pz         
-     3     -0.617348  1 C  px                21     -0.477809  4 H  s          
-    23      0.451249  5 H  s                  5      0.400064  1 C  pz         
-    35     -0.347025  6 Cl px                31      0.344400  6 Cl px         
-    37      0.233451  6 Cl pz                33     -0.232232  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.07367678 y =   0.05394536 z =   0.14102594
-
- moments of inertia (a.u.)
- ------------------
-         967.912846456823         118.676521263846           0.138602142939
-         118.676521263846          27.188805477391          -4.743741811730
-           0.138602142939          -4.743741811730         981.741514075866
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.22   1.99  0.38  1.53  1.03  1.28
-    2 F    9     9.46   1.98  0.44  2.45  1.55  3.03
-    3 H    1     0.77   0.51  0.26
-    4 H    1     0.79   0.48  0.30
-    5 H    1     0.78   0.48  0.30
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.14
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.424837      0.000000      2.218131
-     1   0 1 0      2.230791      0.000000      3.441111
-     1   0 0 1     -0.294004      0.000000      4.513804
-
-     2   2 0 0    -20.460967      0.000000     12.930938
-     2   1 1 0      2.739371      0.000000    -57.139599
-     2   1 0 1      0.007045      0.000000      0.335060
-     2   0 2 0    -41.135357      0.000000    466.351925
-     2   0 1 1      0.020319      0.000000      2.106293
-     2   0 0 2    -20.108602      0.000000      6.739541
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.289743   2.215303  -0.071259    0.001411  -0.026783  -0.003586
-   2 F      -0.488734   4.967274   0.281620    0.010601   0.020993   0.023102
-   3 H       0.738110   1.823984   1.572695   -0.011703   0.024318  -0.013734
-   4 H       0.740736   1.680084  -1.758769    0.001679  -0.012488  -0.003843
-   5 H      -2.106517   1.271722  -0.084178   -0.001323  -0.012334  -0.002212
-   6 Cl      0.528404  -3.490115   0.157472   -0.000665   0.006294   0.000273
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
-                 ----------------------------------------
- neb: finished bead                     2
- neb: final energy  -595.75429399746042     
- neb: running bead                     3
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.32380665    2.07149172   -0.17581124     2.000
-     2   -0.31747306    5.03285048    0.59318539     1.720
-     3    0.65871051    1.88378619    1.46161675     1.300
-     4    0.69311729    1.57449809   -1.88147672     1.300
-     5   -2.17573420    1.17312245   -0.20217935     1.300
-     6    0.58744263   -3.26749749    0.30224613     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   176 )     176
-    2 (     24,   381 )     381
-    3 (      8,   118 )     118
-    4 (     11,   145 )     145
-    5 (     14,   138 )     138
-    6 (     28,   501 )     501
- number of -cosmo- surface points =      103
- molecular surface =     90.601 angstrom**2
- molecular volume  =     55.920 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     176.0s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     176.0s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 103
-rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 103
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.908D+04 #integrals = 1.703D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7191137904  2.51D-05  6.40D-06    172.7
-                 2     -595.7191138564  2.87D-06  1.02D-06    172.8
-                 3     -595.7191139185  8.00D-07  3.44D-07    172.8
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7191139185
- (electrostatic) solvation energy =       595.7191139185 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.719113918533
-      One-electron energy =  -1001.835063055292
-      Two-electron energy =    318.552277861110
- Nuclear repulsion energy =     81.007927957879
-             COSMO energy =      6.555743317770
-
-        Time for solution =      0.3s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9741
-    2  -26.0678
-    3  -11.2292
-    4  -10.3631
-    5   -7.8260
-    6   -7.8259
-    7   -7.8258
-    8   -1.4635
-    9   -0.9557
-   10   -0.9262
-   11   -0.6455
-   12   -0.6121
-   13   -0.5500
-   14   -0.5126
-   15   -0.5005
-   16   -0.3643
-   17   -0.3640
-   18   -0.3591
-   19    0.2477
-   20    0.3089
-   21    0.3580
-   22    0.3795
-   23    0.7397
-   24    0.8642
-   25    0.8661
-   26    0.8951
-   27    0.9447
-   28    0.9568
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.463450D+00
-              MO Center= -1.7D-01,  2.6D+00,  2.9D-01, r^2= 4.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.788182  2 F  s                 10     -0.248106  2 F  s          
-    11      0.236978  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.557008D-01
-              MO Center=  1.2D-01, -5.6D-01,  7.4D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.422500  6 Cl s                 34      0.420005  6 Cl s          
-     6      0.367151  1 C  s                 26     -0.352196  6 Cl s          
-
- Vector   10  Occ=2.000000D+00  E=-9.262077D-01
-              MO Center=  5.1D-02, -7.7D-02,  4.7D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.460916  1 C  s                 34     -0.379436  6 Cl s          
-    30     -0.358261  6 Cl s                 26      0.303874  6 Cl s          
-    15     -0.174340  2 F  s                  2      0.168884  1 C  s          
-     1     -0.158637  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.455209D-01
-              MO Center= -1.3D-01,  1.5D+00,  5.9D-02, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.291927  1 C  pz                 9      0.223195  1 C  pz         
-    17     -0.200406  2 F  py                19      0.195016  3 H  s          
-    18      0.189773  2 F  pz                13     -0.177202  2 F  py         
-    14      0.176214  2 F  pz                 3      0.150129  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.120649D-01
-              MO Center= -2.3D-01,  1.6D+00, -4.8D-02, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.297391  2 F  px                12      0.271993  2 F  px         
-     3      0.270616  1 C  px                 7      0.258796  1 C  px         
-    23     -0.168170  5 H  s                 21      0.163892  4 H  s          
-    18     -0.161463  2 F  pz         
-
- Vector   13  Occ=2.000000D+00  E=-5.500000D-01
-              MO Center= -1.6D-01,  2.3D+00,  2.4D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.386238  2 F  pz                14      0.331908  2 F  pz         
-    17      0.321455  2 F  py                13      0.268417  2 F  py         
-     4     -0.201875  1 C  py                 8     -0.177346  1 C  py         
-    16      0.163501  2 F  px         
-
- Vector   14  Occ=2.000000D+00  E=-5.125667D-01
-              MO Center= -2.2D-01,  2.0D+00,  6.1D-02, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.433270  2 F  px                12      0.369778  2 F  px         
-    18     -0.251668  2 F  pz                 3     -0.214202  1 C  px         
-    14     -0.214894  2 F  pz                22     -0.186643  4 H  s          
-    24      0.186831  5 H  s                 23      0.164737  5 H  s          
-    21     -0.162696  4 H  s          
-
- Vector   15  Occ=2.000000D+00  E=-5.005046D-01
-              MO Center= -9.6D-02,  2.0D+00,  2.7D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.341715  2 F  py                18     -0.299712  2 F  pz         
-    13      0.284102  2 F  py                14     -0.257314  2 F  pz         
-    16     -0.232898  2 F  px                 5      0.212168  1 C  pz         
-    12     -0.198488  2 F  px                19      0.197624  3 H  s          
-
- Vector   16  Occ=2.000000D+00  E=-3.643291D-01
-              MO Center=  3.1D-01, -1.7D+00,  1.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.570147  6 Cl pz                33      0.540464  6 Cl pz         
-    29     -0.258621  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.639910D-01
-              MO Center=  3.1D-01, -1.7D+00,  1.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.568848  6 Cl px                31      0.539720  6 Cl px         
-    27     -0.258202  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.590550D-01
-              MO Center=  3.0D-01, -1.6D+00,  1.7D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.574233  6 Cl py                32      0.547374  6 Cl py         
-    28     -0.261374  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 2.476866D-01
-              MO Center= -1.9D-01,  1.4D+00, -4.8D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.729522  1 C  py                20      0.505045  3 H  s          
-    17      0.427188  2 F  py                15     -0.405065  2 F  s          
-     4      0.370448  1 C  py                 9     -0.300187  1 C  pz         
-     7     -0.263413  1 C  px                13      0.255214  2 F  py         
-    18      0.160652  2 F  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.089388D-01
-              MO Center= -2.7D-01,  7.2D-01, -3.3D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.216339  1 C  s                 24     -1.242693  5 H  s          
-    22     -1.233789  4 H  s                 20     -0.811492  3 H  s          
-     8     -0.499202  1 C  py                 9     -0.202521  1 C  pz         
-     1     -0.160783  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.579757D-01
-              MO Center= -3.8D-01,  7.4D-01, -5.0D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.473274  5 H  s                 22      1.451190  4 H  s          
-     7     -1.192234  1 C  px                 9      0.636148  1 C  pz         
-     3     -0.279145  1 C  px                 8     -0.161533  1 C  py         
-     5      0.151696  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.795500D-01
-              MO Center=  2.7D-01,  9.7D-01,  5.8D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.092379  3 H  s                  9     -1.322333  1 C  pz         
-    22     -0.730332  4 H  s                  6     -0.673474  1 C  s          
-     7     -0.657166  1 C  px                24     -0.607101  5 H  s          
-     8     -0.366021  1 C  py                 5     -0.241713  1 C  pz         
-    15      0.199009  2 F  s                 17     -0.195079  2 F  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.396581D-01
-              MO Center=  3.0D-01, -1.7D+00,  1.5D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.746633  6 Cl s                 34     -1.600139  6 Cl s          
-    26     -0.419374  6 Cl s                  6     -0.347066  1 C  s          
-     4     -0.243847  1 C  py                32     -0.193251  6 Cl py         
-    36      0.191512  6 Cl py                 8      0.180905  1 C  py         
-    20      0.160272  3 H  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.642378D-01
-              MO Center=  1.9D-01, -1.2D+00,  1.3D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.028842  6 Cl pz                37     -0.945737  6 Cl pz         
-     9     -0.642863  1 C  pz                31     -0.469406  6 Cl px         
-    35      0.431051  6 Cl px                29     -0.299427  6 Cl pz         
-    21     -0.291677  4 H  s                  5      0.226088  1 C  pz         
-    22     -0.191428  4 H  s                  7      0.180720  1 C  px         
-
- Vector   25  Occ=0.000000D+00  E= 8.660537D-01
-              MO Center=  2.4D-01, -1.2D+00,  6.6D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.009968  6 Cl px                35     -0.930304  6 Cl px         
-     7     -0.599071  1 C  px                33      0.440043  6 Cl pz         
-    37     -0.405746  6 Cl pz                 9     -0.378348  1 C  pz         
-    27     -0.293776  6 Cl px                23     -0.259285  5 H  s          
-    20      0.252186  3 H  s                 32      0.236904  6 Cl py         
-
- Vector   26  Occ=0.000000D+00  E= 8.951086D-01
-              MO Center=  2.1D-01, -1.1D+00,  1.1D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.062990  6 Cl py                36     -0.952071  6 Cl py         
-     4     -0.412194  1 C  py                28     -0.310304  6 Cl py         
-     8      0.306457  1 C  py                 6     -0.301789  1 C  s          
-    31     -0.251226  6 Cl px                35      0.228860  6 Cl px         
-    19      0.169734  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.446637D-01
-              MO Center= -1.6D-01,  5.6D-01, -1.9D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.210504  1 C  pz                 7      0.715805  1 C  px         
-     5     -0.610146  1 C  pz                37     -0.457186  6 Cl pz         
-    33      0.454351  6 Cl pz                19     -0.447391  3 H  s          
-     3     -0.385033  1 C  px                23      0.277804  5 H  s          
-    21      0.254337  4 H  s                 35     -0.245161  6 Cl px         
-
- Vector   28  Occ=0.000000D+00  E= 9.567838D-01
-              MO Center= -5.9D-02,  7.2D-01,  3.1D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.071208  1 C  px                 9     -0.673850  1 C  pz         
-     3     -0.610630  1 C  px                21     -0.461200  4 H  s          
-    23      0.441809  5 H  s                 35     -0.431792  6 Cl px         
-    31      0.421613  6 Cl px                 5      0.377053  1 C  pz         
-    37      0.272837  6 Cl pz                33     -0.267552  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.14197097 y =   0.15771722 z =   0.27687970
-
- moments of inertia (a.u.)
- ------------------
-         922.529804812318         107.292990896961          -0.701568962352
-         107.292990896961          30.265428540271         -14.350529699524
-          -0.701568962352         -14.350529699524         931.348713315779
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.28   1.99  0.39  1.50  1.07  1.33
-    2 F    9     9.47   1.98  0.44  2.43  1.55  3.06
-    3 H    1     0.74   0.52  0.22
-    4 H    1     0.77   0.48  0.29
-    5 H    1     0.77   0.47  0.29
-    6 Cl  17    17.97   2.00  1.96  5.91  1.04  2.94  1.00  3.13
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.562624      0.000000      4.362521
-     1   0 1 0      1.745666      0.000000      6.808554
-     1   0 0 1     -0.641835      0.000000      8.799946
-
-     2   2 0 0    -20.354128      0.000000     13.050848
-     2   1 1 0      2.609136      0.000000    -51.255893
-     2   1 0 1     -0.039073      0.000000      1.763665
-     2   0 2 0    -41.190319      0.000000    442.617811
-     2   0 1 1     -0.289994      0.000000      7.448378
-     2   0 0 2    -20.127536      0.000000     10.622429
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.323807   2.071492  -0.175811    0.012015  -0.053282  -0.001815
-   2 F      -0.317473   5.032850   0.593185    0.019166   0.042593   0.044515
-   3 H       0.658711   1.883786   1.461617   -0.025806   0.042794  -0.033246
-   4 H       0.693117   1.574498  -1.881477   -0.000147  -0.020954  -0.004995
-   5 H      -2.175734   1.173122  -0.202179   -0.003984  -0.021813  -0.004885
-   6 Cl      0.587443  -3.267497   0.302246   -0.001244   0.010663   0.000426
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     3
- neb: final energy  -595.71911391853291     
- neb: running bead                     4
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.35548861    1.84175350   -0.27288088     2.000
-     2   -0.16785413    5.15302510    0.88122968     1.720
-     3    0.58006555    2.00249232    1.36271206     1.300
-     4    0.67229115    1.48280276   -1.98544583     1.300
-     5   -2.23552998    1.07949909   -0.29548986     1.300
-     6    0.62877253   -3.09132133    0.40745579     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   176 )     176
-    2 (     24,   404 )     404
-    3 (      8,    93 )      93
-    4 (     11,   146 )     146
-    5 (     14,   140 )     140
-    6 (     28,   486 )     486
- number of -cosmo- surface points =      103
- molecular surface =     89.970 angstrom**2
- molecular volume  =     55.523 angstrom**3
- G(cav/disp)       =      1.310 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     176.8s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     176.8s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.919D+04 #integrals = 1.734D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6685182470  2.31D-05  7.12D-06    173.4
-                 2     -595.6685181704  2.61D-06  1.07D-06    173.5
-                 3     -595.6685180803  8.52D-07  3.23D-07    173.7
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6685180803
- (electrostatic) solvation energy =       595.6685180803 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.668518080318
-      One-electron energy =  -1000.744478719109
-      Two-electron energy =    318.210702004052
- Nuclear repulsion energy =     80.345022220245
-             COSMO energy =      6.520236414494
-
-        Time for solution =      0.3s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9813
-    2  -26.0002
-    3  -11.2432
-    4  -10.3704
-    5   -7.8333
-    6   -7.8329
-    7   -7.8329
-    8   -1.3913
-    9   -0.9698
-   10   -0.9286
-   11   -0.6452
-   12   -0.6066
-   13   -0.4853
-   14   -0.4852
-   15   -0.4574
-   16   -0.3698
-   17   -0.3694
-   18   -0.3586
-   19    0.1689
-   20    0.3051
-   21    0.3537
-   22    0.3800
-   23    0.7405
-   24    0.8514
-   25    0.8550
-   26    0.9178
-   27    0.9422
-   28    0.9467
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.391303D+00
-              MO Center= -8.9D-02,  2.7D+00,  4.5D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.802665  2 F  s                 10     -0.250638  2 F  s          
-    11      0.237545  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.697724D-01
-              MO Center=  9.5D-02, -4.1D-01,  5.9D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.403255  6 Cl s                  6      0.395055  1 C  s          
-    34      0.389792  6 Cl s                 26     -0.333670  6 Cl s          
-     2      0.153936  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.286424D-01
-              MO Center=  7.4D-02, -2.7D-01,  5.0D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.444102  1 C  s                 34     -0.409395  6 Cl s          
-    30     -0.381631  6 Cl s                 26      0.324578  6 Cl s          
-     2      0.170767  1 C  s                  1     -0.155189  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.452102D-01
-              MO Center= -1.2D-01,  1.2D+00,  3.2D-02, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.331712  1 C  pz                19      0.239098  3 H  s          
-     9      0.237244  1 C  pz                 3      0.183865  1 C  px         
-    17     -0.167454  2 F  py         
-
- Vector   12  Occ=2.000000D+00  E=-6.066328D-01
-              MO Center= -2.7D-01,  9.5D-01, -2.9D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.335646  1 C  px                 7      0.265498  1 C  px         
-    21      0.221308  4 H  s                 23     -0.219592  5 H  s          
-     5     -0.197077  1 C  pz                22      0.159051  4 H  s          
-    24     -0.157405  5 H  s                  9     -0.155944  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.853014D-01
-              MO Center= -9.5D-02,  2.5D+00,  4.2D-01, r^2= 9.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.467021  2 F  pz                14      0.396232  2 F  pz         
-    16      0.355377  2 F  px                12      0.301484  2 F  px         
-     6     -0.155015  1 C  s          
-
- Vector   14  Occ=2.000000D+00  E=-4.851737D-01
-              MO Center= -1.0D-01,  2.6D+00,  4.0D-01, r^2= 8.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.480496  2 F  px                12      0.407206  2 F  px         
-    18     -0.361386  2 F  pz                14     -0.306332  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.573583D-01
-              MO Center= -4.7D-02,  1.9D+00,  3.3D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.491697  2 F  py                13      0.408689  2 F  py         
-     8     -0.193300  1 C  py                32      0.162192  6 Cl py         
-
- Vector   16  Occ=2.000000D+00  E=-3.698456D-01
-              MO Center=  3.3D-01, -1.6D+00,  2.2D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.542262  6 Cl pz                33      0.518230  6 Cl pz         
-    29     -0.247535  6 Cl pz                35      0.203727  6 Cl px         
-    31      0.194513  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.694039D-01
-              MO Center=  3.3D-01, -1.6D+00,  2.1D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.538419  6 Cl px                31      0.515313  6 Cl px         
-    27     -0.246039  6 Cl px                37     -0.204223  6 Cl pz         
-    33     -0.195462  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.585987D-01
-              MO Center=  2.9D-01, -1.1D+00,  2.5D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.556077  6 Cl py                32      0.521082  6 Cl py         
-    28     -0.249217  6 Cl py                17     -0.210121  2 F  py         
-    13     -0.166814  2 F  py         
-
- Vector   19  Occ=0.000000D+00  E= 1.688723D-01
-              MO Center= -1.9D-01,  1.3D+00, -7.4D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.655976  1 C  py                 4      0.415773  1 C  py         
-    17      0.346505  2 F  py                15     -0.250437  2 F  s          
-    13      0.226744  2 F  py                 6      0.180727  1 C  s          
-     7     -0.176604  1 C  px                18      0.174397  2 F  pz         
-    36      0.163207  6 Cl py                 9     -0.155999  1 C  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.051002D-01
-              MO Center= -3.1D-01,  6.9D-01, -4.5D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.188079  1 C  s                 22     -1.279176  4 H  s          
-    24     -1.258078  5 H  s                 20     -0.679286  3 H  s          
-     8     -0.408045  1 C  py                 9     -0.276918  1 C  pz         
-     1     -0.155980  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.536947D-01
-              MO Center= -4.1D-01,  6.8D-01, -5.8D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.507160  4 H  s                 24     -1.507994  5 H  s          
-     7     -1.194664  1 C  px                 9      0.715631  1 C  pz         
-     3     -0.267515  1 C  px                 8     -0.162107  1 C  py         
-     5      0.159160  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.799956D-01
-              MO Center=  2.6D-01,  1.0D+00,  6.4D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.280417  3 H  s                  9     -1.342726  1 C  pz         
-     7     -0.760177  1 C  px                 6     -0.751174  1 C  s          
-    24     -0.669408  5 H  s                 22     -0.622872  4 H  s          
-     8     -0.345321  1 C  py                 5     -0.217269  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.405166D-01
-              MO Center=  3.6D-01, -1.7D+00,  2.3D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.751607  6 Cl s                 34     -1.604899  6 Cl s          
-    26     -0.420010  6 Cl s                  6     -0.308309  1 C  s          
-    32     -0.253182  6 Cl py                36      0.245596  6 Cl py         
-     4     -0.188307  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.513909D-01
-              MO Center=  1.2D-01, -9.4D-01,  6.4D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.026065  6 Cl pz                37     -0.928933  6 Cl pz         
-     9     -0.855426  1 C  pz                 5      0.326688  1 C  pz         
-    19      0.306731  3 H  s                 20      0.304777  3 H  s          
-    29     -0.299592  6 Cl pz                21     -0.240369  4 H  s          
-     7     -0.220384  1 C  px                32      0.206275  6 Cl py         
-
- Vector   25  Occ=0.000000D+00  E= 8.549979D-01
-              MO Center=  2.6D-01, -9.9D-01,  1.4D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.041497  6 Cl px                35     -0.946441  6 Cl px         
-     7     -0.711502  1 C  px                23     -0.308002  5 H  s          
-    27     -0.303790  6 Cl px                 3      0.293227  1 C  px         
-    33     -0.228610  6 Cl pz                21      0.215653  4 H  s          
-    24     -0.207779  5 H  s                 37      0.207698  6 Cl pz         
-
- Vector   26  Occ=0.000000D+00  E= 9.178297D-01
-              MO Center=  2.4D-01, -1.2D+00,  1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.077800  6 Cl py                36     -1.006338  6 Cl py         
-    28     -0.311453  6 Cl py                31     -0.304884  6 Cl px         
-    35      0.289511  6 Cl px                 6     -0.265813  1 C  s          
-    33     -0.264947  6 Cl pz                37      0.253658  6 Cl pz         
-     4     -0.241591  1 C  py                19      0.236764  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.422172D-01
-              MO Center= -1.0D-01,  2.5D-01, -2.2D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.049153  1 C  pz                 7      0.850958  1 C  px         
-     5     -0.523546  1 C  pz                37     -0.468656  6 Cl pz         
-     3     -0.455436  1 C  px                33      0.457190  6 Cl pz         
-    36     -0.379394  6 Cl py                19     -0.364452  3 H  s          
-    32      0.353123  6 Cl py                23      0.349873  5 H  s          
-
- Vector   28  Occ=0.000000D+00  E= 9.467317D-01
-              MO Center= -6.2D-02,  4.3D-01,  5.0D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.948852  1 C  px                 9     -0.829418  1 C  pz         
-     3     -0.523146  1 C  px                35     -0.489281  6 Cl px         
-    31      0.468952  6 Cl px                21     -0.464721  4 H  s          
-     5      0.446952  1 C  pz                37      0.410613  6 Cl pz         
-    33     -0.396921  6 Cl pz                23      0.367113  5 H  s          
-
-
- center of mass
- --------------
- x =   0.19628381 y =   0.23917470 z =   0.38831647
-
- moments of inertia (a.u.)
- ------------------
-         899.820550081125          95.755379780328          -2.171442432716
-          95.755379780328          36.032019232557         -29.248894138465
-          -2.171442432716         -29.248894138465         901.888819878066
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.34   1.99  0.42  1.46  1.10  1.38
-    2 F    9     9.55   1.98  0.44  2.43  1.56  3.13
-    3 H    1     0.70   0.51  0.19
-    4 H    1     0.74   0.48  0.26
-    5 H    1     0.74   0.48  0.26
-    6 Cl  17    17.94   2.00  1.96  5.91  1.05  2.94  0.99  3.10
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.686269      0.000000      6.062341
-     1   0 1 0      0.946564      0.000000      9.440078
-     1   0 0 1     -1.033426      0.000000     12.302307
-
-     2   2 0 0    -20.082337      0.000000     13.518887
-     2   1 1 0      2.368720      0.000000    -45.011288
-     2   1 0 1     -0.122521      0.000000      3.722364
-     2   0 2 0    -43.198276      0.000000    429.165891
-     2   0 1 1     -1.255590      0.000000     15.906522
-     2   0 0 2    -20.208191      0.000000     16.144513
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.355489   1.841754  -0.272881    0.010019  -0.041305   0.008523
-   2 F      -0.167854   5.153025   0.881230    0.019960   0.035241   0.042788
-   3 H       0.580066   2.002492   1.362712   -0.031053   0.033488  -0.045757
-   4 H       0.672291   1.482803  -1.985446   -0.001014  -0.019812  -0.001663
-   5 H      -2.235530   1.079499  -0.295490    0.003427  -0.019007  -0.004438
-   6 Cl      0.628773  -3.091321   0.407456   -0.001337   0.011395   0.000546
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
-                 ----------------------------------------
- neb: finished bead                     4
- neb: final energy  -595.66851808031822     
- neb: running bead                     5
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.36353196    1.58268771   -0.34567047     2.000
-     2   -0.02757582    5.27735169    1.15250193     1.720
-     3    0.49059983    2.14782266    1.24990631     1.300
-     4    0.64785658    1.39514756   -2.07315884     1.300
-     5   -2.28369570    0.99407213   -0.37629244     1.300
-     6    0.65860359   -2.92883032    0.49029448     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   178 )     178
-    2 (     26,   424 )     424
-    3 (      8,    78 )      78
-    4 (     12,   152 )     152
-    5 (     14,   141 )     141
-    6 (     28,   481 )     481
- number of -cosmo- surface points =      110
- molecular surface =     90.610 angstrom**2
- molecular volume  =     55.897 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     177.6s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     177.6s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.901D+04 #integrals = 1.760D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6369595477  3.04D-05  9.93D-06    174.3
-                 2     -595.6369594202  4.02D-06  2.16D-06    174.3
-                 3     -595.6369595337  1.03D-06  4.54D-07    174.4
-                 4     -595.6369595474  1.63D-07  7.18D-08    174.5
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6369595474
- (electrostatic) solvation energy =       595.6369595474 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.636959547404
-      One-electron energy =  -1000.602815492792
-      Two-electron energy =    318.286360983853
- Nuclear repulsion energy =     80.211851393194
-             COSMO energy =      6.467643568341
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0023
-    2  -25.9083
-    3  -11.2521
-    4  -10.3915
-    5   -7.8546
-    6   -7.8537
-    7   -7.8537
-    8   -1.3179
-    9   -0.9930
-   10   -0.9334
-   11   -0.6487
-   12   -0.6213
-   13   -0.4256
-   14   -0.4215
-   15   -0.4150
-   16   -0.3847
-   17   -0.3843
-   18   -0.3535
-   19    0.1245
-   20    0.3012
-   21    0.3499
-   22    0.4016
-   23    0.7386
-   24    0.8318
-   25    0.8382
-   26    0.9239
-   27    0.9401
-   28    0.9443
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.317906D+00
-              MO Center= -1.5D-02,  2.8D+00,  6.0D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.814473  2 F  s                 10     -0.251567  2 F  s          
-    11      0.233370  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.930441D-01
-              MO Center=  1.2D-01, -5.5D-01,  7.3D-02, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.430140  6 Cl s                 34      0.400339  6 Cl s          
-     6      0.377163  1 C  s                 26     -0.352332  6 Cl s          
-
- Vector   10  Occ=2.000000D+00  E=-9.334154D-01
-              MO Center=  3.5D-02, -1.4D-01,  6.1D-03, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.474570  1 C  s                 34     -0.391875  6 Cl s          
-    30     -0.359096  6 Cl s                 26      0.305709  6 Cl s          
-     2      0.186951  1 C  s                  1     -0.166234  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.486504D-01
-              MO Center= -1.1D-01,  1.0D+00,  4.3D-03, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.345793  1 C  pz                 9      0.253717  1 C  pz         
-    19      0.252932  3 H  s                  3      0.192215  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.212744D-01
-              MO Center= -2.8D-01,  7.5D-01, -3.8D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.349960  1 C  px                 7      0.257459  1 C  px         
-    21      0.233528  4 H  s                 23     -0.229305  5 H  s          
-     5     -0.209477  1 C  pz                22      0.162934  4 H  s          
-    24     -0.159856  5 H  s                  9     -0.154405  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.256076D-01
-              MO Center=  9.8D-02,  8.5D-01,  3.6D-01, r^2= 4.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.333239  6 Cl py                18      0.313301  2 F  pz         
-    36      0.305515  6 Cl py                14      0.257974  2 F  pz         
-    17      0.228331  2 F  py                 8     -0.218981  1 C  py         
-    13      0.187669  2 F  py                28     -0.158154  6 Cl py         
-    16      0.150160  2 F  px         
-
- Vector   14  Occ=2.000000D+00  E=-4.215202D-01
-              MO Center= -1.7D-02,  2.8D+00,  6.0D-01, r^2= 5.6D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.536371  2 F  px                12      0.439992  2 F  px         
-    18     -0.320432  2 F  pz                14     -0.262769  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.149839D-01
-              MO Center=  1.2D-02,  2.3D+00,  5.4D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.380197  2 F  pz                17     -0.342239  2 F  py         
-    14      0.312961  2 F  pz                13     -0.284014  2 F  py         
-    16      0.281298  2 F  px                12      0.231948  2 F  px         
-    20      0.185645  3 H  s                  6     -0.178377  1 C  s          
-    36     -0.161876  6 Cl py                32     -0.154854  6 Cl py         
-
- Vector   16  Occ=2.000000D+00  E=-3.846676D-01
-              MO Center=  3.4D-01, -1.5D+00,  2.6D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.527283  6 Cl pz                33      0.517414  6 Cl pz         
-    29     -0.245715  6 Cl pz                35      0.208239  6 Cl px         
-    31      0.203787  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.842936D-01
-              MO Center=  3.4D-01, -1.5D+00,  2.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.525495  6 Cl px                31      0.516839  6 Cl px         
-    27     -0.245285  6 Cl px                37     -0.214367  6 Cl pz         
-    33     -0.210945  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.534653D-01
-              MO Center=  1.7D-01,  6.0D-01,  4.3D-01, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36     -0.432925  6 Cl py                17      0.413368  2 F  py         
-    32     -0.389646  6 Cl py                13      0.330617  2 F  py         
-    28      0.186685  6 Cl py                18      0.167541  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.245310D-01
-              MO Center= -1.5D-01,  8.7D-01, -9.9D-02, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.688721  1 C  py                 4      0.430685  1 C  py         
-    36      0.276124  6 Cl py                17      0.226576  2 F  py         
-    32      0.181704  6 Cl py                 7     -0.160765  1 C  px         
-    13      0.153954  2 F  py         
-
- Vector   20  Occ=0.000000D+00  E= 3.011573D-01
-              MO Center= -3.9D-01,  6.3D-01, -5.9D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.143823  1 C  s                 22     -1.330044  4 H  s          
-    24     -1.318731  5 H  s                 20     -0.452805  3 H  s          
-     9     -0.419396  1 C  pz                 8     -0.252018  1 C  py         
-     7     -0.201428  1 C  px                 1     -0.154582  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.499469D-01
-              MO Center= -4.3D-01,  6.3D-01, -6.4D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.547350  4 H  s                 24     -1.550139  5 H  s          
-     7     -1.235898  1 C  px                 9      0.728723  1 C  pz         
-     3     -0.262817  1 C  px                 8     -0.165827  1 C  py         
-     5      0.154721  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 4.016059D-01
-              MO Center=  2.7D-01,  1.1D+00,  6.8D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.404102  3 H  s                  9     -1.321622  1 C  pz         
-     6     -0.938445  1 C  s                  7     -0.723567  1 C  px         
-    24     -0.572362  5 H  s                 22     -0.534098  4 H  s          
-     8     -0.470342  1 C  py                 5     -0.201809  1 C  pz         
-    15     -0.175113  2 F  s          
-
- Vector   23  Occ=0.000000D+00  E= 7.385591D-01
-              MO Center=  4.1D-01, -1.8D+00,  3.1D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.743551  6 Cl s                 34     -1.612212  6 Cl s          
-    26     -0.414189  6 Cl s                 32     -0.322256  6 Cl py         
-    36      0.292564  6 Cl py                 6     -0.257662  1 C  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.317908D-01
-              MO Center=  1.4D-01, -8.8D-01,  8.2D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.946401  6 Cl pz                37     -0.840255  6 Cl pz         
-     9     -0.778049  1 C  pz                31      0.331098  6 Cl px         
-     5      0.326048  1 C  pz                19      0.326069  3 H  s          
-     7     -0.298282  1 C  px                32      0.293050  6 Cl py         
-    35     -0.293753  6 Cl px                29     -0.277072  6 Cl pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.381996D-01
-              MO Center=  2.5D-01, -9.0D-01,  1.8D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.973968  6 Cl px                35     -0.872494  6 Cl px         
-     7     -0.682284  1 C  px                33     -0.394141  6 Cl pz         
-    37      0.354102  6 Cl pz                 3      0.299760  1 C  px         
-    23     -0.295371  5 H  s                 27     -0.284548  6 Cl px         
-    21      0.259349  4 H  s                  9      0.253061  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 9.239499D-01
-              MO Center=  1.9D-01, -1.0D+00,  1.1D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36     -1.158476  6 Cl py                32      1.107836  6 Cl py         
-    34     -0.492748  6 Cl s                 30      0.451670  6 Cl s          
-    28     -0.313884  6 Cl py                 8     -0.302477  1 C  py         
-    21      0.298054  4 H  s                 23      0.286077  5 H  s          
-    35      0.261152  6 Cl px                31     -0.253293  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.400832D-01
-              MO Center=  5.2D-02,  2.7D-01,  7.3D-03, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.250080  1 C  px                35     -0.663608  6 Cl px         
-     3     -0.653474  1 C  px                31      0.611648  6 Cl px         
-    23      0.452116  5 H  s                  9     -0.374763  1 C  pz         
-    21     -0.349952  4 H  s                 37      0.209324  6 Cl pz         
-     8      0.201316  1 C  py                 5      0.199739  1 C  pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.443287D-01
-              MO Center= -1.5D-01,  7.4D-02, -1.3D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.309135  1 C  pz                37     -0.700238  6 Cl pz         
-     5     -0.670011  1 C  pz                33      0.653388  6 Cl pz         
-    19     -0.405816  3 H  s                  7      0.403727  1 C  px         
-    21      0.292155  4 H  s                 20     -0.242643  3 H  s          
-     3     -0.228554  1 C  px                35     -0.219818  6 Cl px         
-
-
- center of mass
- --------------
- x =   0.24626686 y =   0.31030559 z =   0.48823591
-
- moments of inertia (a.u.)
- ------------------
-         884.778791025031          82.708985535308          -4.031189719144
-          82.708985535308          43.183896935465         -47.732657719442
-          -4.031189719144         -47.732657719442         878.606692194137
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.36   1.99  0.44  1.43  1.12  1.38
-    2 F    9     9.70   1.98  0.43  2.45  1.57  3.26
-    3 H    1     0.66   0.49  0.17
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.71   0.48  0.23
-    6 Cl  17    17.85   2.00  1.96  5.91  1.06  2.94  0.98  3.01
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.782466      0.000000      7.621648
-     1   0 1 0     -0.325162      0.000000     11.739218
-     1   0 0 1     -1.488128      0.000000     15.433956
-
-     2   2 0 0    -19.765044      0.000000     14.049347
-     2   1 1 0      1.725347      0.000000    -37.866421
-     2   1 0 1     -0.240260      0.000000      6.086840
-     2   0 2 0    -46.325232      0.000000    419.057928
-     2   0 1 1     -3.185490      0.000000     26.463225
-     2   0 0 2    -20.534490      0.000000     22.759732
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.363532   1.582688  -0.345670    0.007698   0.011215   0.017167
-   2 F      -0.027576   5.277352   1.152502    0.010884   0.012706   0.022234
-   3 H       0.490600   2.147823   1.249906   -0.025475   0.000980  -0.044243
-   4 H       0.647857   1.395148  -2.073159   -0.001884  -0.014168   0.004648
-   5 H      -2.283696   0.994072  -0.376292    0.008601  -0.013216  -0.001461
-   6 Cl      0.658604  -2.928830   0.490294    0.000177   0.002483   0.001655
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     5
- neb: final energy  -595.63695954740353     
- neb: running bead                     6
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.36657863    1.35095193   -0.40335535     2.000
-     2    0.12116611    5.37351847    1.43224626     1.720
-     3    0.38505047    2.28514513    1.10806214     1.300
-     4    0.61660598    1.29965929   -2.15436608     1.300
-     5   -2.32222320    0.90379889   -0.46246631     1.300
-     6    0.68823578   -2.74482228    0.57746031     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   177 )     177
-    2 (     26,   444 )     444
-    3 (      7,    47 )      47
-    4 (     13,   155 )     155
-    5 (     14,   148 )     148
-    6 (     28,   475 )     475
- number of -cosmo- surface points =      109
- molecular surface =     90.502 angstrom**2
- molecular volume  =     55.871 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     178.5s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     178.5s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 110 long, buffer is 109
-rtdb_seq_get: "cosmo:qrawe" is 110 long, buffer is 109
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.896D+04 #integrals = 1.776D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6347979883  3.55D-05  1.28D-05    175.1
-                 2     -595.6347983005  2.82D-06  1.22D-06    175.2
-                 3     -595.6347981233  9.59D-07  4.05D-07    175.3
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6347981233
- (electrostatic) solvation energy =       595.6347981233 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.634798123286
-      One-electron energy =  -1001.801705356404
-      Two-electron energy =    318.907685507363
- Nuclear repulsion energy =     80.837375526060
-             COSMO energy =      6.421846199695
-
-        Time for solution =      0.3s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0320
-    2  -25.8455
-    3  -11.2409
-    4  -10.4216
-    5   -7.8849
-    6   -7.8832
-    7   -7.8832
-    8   -1.2701
-    9   -1.0206
-   10   -0.9298
-   11   -0.6344
-   12   -0.6185
-   13   -0.4306
-   14   -0.4061
-   15   -0.4048
-   16   -0.3752
-   17   -0.3705
-   18   -0.3412
-   19    0.1200
-   20    0.3030
-   21    0.3495
-   22    0.4428
-   23    0.7344
-   24    0.8167
-   25    0.8243
-   26    0.9064
-   27    0.9426
-   28    0.9525
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.270093D+00
-              MO Center=  6.4D-02,  2.8D+00,  7.5D-01, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.820283  2 F  s                 10     -0.251929  2 F  s          
-    11      0.230168  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.020606D+00
-              MO Center=  1.9D-01, -7.9D-01,  1.4D-01, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.478547  6 Cl s                 34      0.429472  6 Cl s          
-    26     -0.388313  6 Cl s                  6      0.329677  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.297939D-01
-              MO Center= -4.0D-02,  1.1D-01, -7.6D-02, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.535481  1 C  s                 34     -0.344682  6 Cl s          
-    30     -0.307215  6 Cl s                 26      0.260947  6 Cl s          
-     2      0.199270  1 C  s                  1     -0.182067  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.344023D-01
-              MO Center= -1.1D-01,  9.1D-01, -2.3D-02, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.338667  1 C  pz                 9      0.263215  1 C  pz         
-    19      0.250414  3 H  s                  3      0.178425  1 C  px         
-     4      0.153019  1 C  py         
-
- Vector   12  Occ=2.000000D+00  E=-6.184941D-01
-              MO Center= -2.9D-01,  6.3D-01, -4.1D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.349096  1 C  px                 7      0.259271  1 C  px         
-    21      0.231331  4 H  s                 23     -0.229288  5 H  s          
-     5     -0.203904  1 C  pz                22      0.164204  4 H  s          
-    24     -0.160481  5 H  s                  9     -0.151379  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.305774D-01
-              MO Center=  2.3D-01, -6.2D-01,  2.6D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.466340  6 Cl py                36      0.434824  6 Cl py         
-    28     -0.221873  6 Cl py                 8     -0.177428  1 C  py         
-    17      0.160192  2 F  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.061203D-01
-              MO Center=  3.6D-01, -1.4D+00,  3.1D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.498240  6 Cl pz                37      0.487078  6 Cl pz         
-    31      0.257445  6 Cl px                35      0.251768  6 Cl px         
-    29     -0.234600  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.048205D-01
-              MO Center=  3.5D-01, -1.4D+00,  3.0D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.502002  6 Cl px                35      0.490714  6 Cl px         
-    33     -0.271060  6 Cl pz                37     -0.264928  6 Cl pz         
-    27     -0.236177  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.752206D-01
-              MO Center=  6.3D-02,  2.8D+00,  7.5D-01, r^2= 4.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.548920  2 F  px                12      0.439895  2 F  px         
-    18     -0.318269  2 F  pz                14     -0.255055  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.705359D-01
-              MO Center=  7.0D-02,  2.7D+00,  7.4D-01, r^2= 8.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.496888  2 F  pz                14      0.396677  2 F  pz         
-    16      0.316438  2 F  px                12      0.254083  2 F  px         
-    20      0.233264  3 H  s                 17     -0.196303  2 F  py         
-     6     -0.178990  1 C  s                 13     -0.166771  2 F  py         
-
- Vector   18  Occ=2.000000D+00  E=-3.412405D-01
-              MO Center=  1.0D-01,  2.1D+00,  6.5D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.534616  2 F  py                13      0.429678  2 F  py         
-    36     -0.250915  6 Cl py                 6      0.219298  1 C  s          
-    32     -0.214891  6 Cl py                18      0.198580  2 F  pz         
-     9      0.156968  1 C  pz                14      0.156665  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.199923D-01
-              MO Center= -9.8D-02,  4.2D-01, -1.1D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.743359  1 C  py                36      0.415778  6 Cl py         
-     4      0.406034  1 C  py                32      0.236105  6 Cl py         
-     6     -0.189865  1 C  s                  7     -0.180956  1 C  px         
-    34      0.167728  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.030359D-01
-              MO Center= -4.1D-01,  5.8D-01, -6.8D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.099456  1 C  s                 22     -1.382070  4 H  s          
-    24     -1.330162  5 H  s                  9     -0.546369  1 C  pz         
-    20     -0.313303  3 H  s                  7     -0.269383  1 C  px         
-     1     -0.150894  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.494864D-01
-              MO Center= -4.8D-01,  5.8D-01, -6.8D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.577484  5 H  s                 22      1.535062  4 H  s          
-     7     -1.261500  1 C  px                 9      0.724923  1 C  pz         
-     3     -0.256817  1 C  px                 8     -0.168349  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.428400D-01
-              MO Center=  2.4D-01,  1.2D+00,  6.4D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.458985  3 H  s                  9     -1.247082  1 C  pz         
-     6     -1.087209  1 C  s                  8     -0.680135  1 C  py         
-     7     -0.643981  1 C  px                24     -0.471811  5 H  s          
-    22     -0.442360  4 H  s                 15     -0.304080  2 F  s          
-    17      0.270484  2 F  py                 5     -0.192982  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.344140D-01
-              MO Center=  4.5D-01, -1.7D+00,  3.8D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.724483  6 Cl s                 34     -1.626153  6 Cl s          
-    26     -0.402874  6 Cl s                 32     -0.392647  6 Cl py         
-    36      0.324362  6 Cl py                 6     -0.219271  1 C  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.167488D-01
-              MO Center=  2.2D-01, -9.4D-01,  1.7D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.932217  6 Cl pz                37     -0.821050  6 Cl pz         
-     9     -0.578342  1 C  pz                32      0.384444  6 Cl py         
-    31      0.380681  6 Cl px                36     -0.361200  6 Cl py         
-    35     -0.331989  6 Cl px                19      0.310102  3 H  s          
-     5      0.279851  1 C  pz                 8     -0.274364  1 C  py         
-
- Vector   25  Occ=0.000000D+00  E= 8.242828D-01
-              MO Center=  2.7D-01, -9.7D-01,  2.2D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.979839  6 Cl px                35     -0.877343  6 Cl px         
-     7     -0.545209  1 C  px                33     -0.465134  6 Cl pz         
-    37      0.418853  6 Cl pz                27     -0.285514  6 Cl px         
-     3      0.260326  1 C  px                23     -0.258857  5 H  s          
-     9      0.255147  1 C  pz                21      0.246627  4 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 9.064456D-01
-              MO Center=  1.4D-01, -7.1D-01,  6.9D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.215764  6 Cl py                32     -1.000879  6 Cl py         
-    34      0.806483  6 Cl s                 30     -0.645203  6 Cl s          
-     8      0.635122  1 C  py                35     -0.346559  6 Cl px         
-     9     -0.295162  1 C  pz                31      0.294977  6 Cl px         
-    21     -0.290278  4 H  s                 37     -0.291537  6 Cl pz         
-
- Vector   27  Occ=0.000000D+00  E= 9.426241D-01
-              MO Center=  1.2D-02,  2.9D-01,  2.4D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.248317  1 C  px                 3     -0.635213  1 C  px         
-    35     -0.615288  6 Cl px                 9     -0.590000  1 C  pz         
-    31      0.515917  6 Cl px                23      0.450573  5 H  s          
-    21     -0.404735  4 H  s                 37      0.305333  6 Cl pz         
-     5      0.301083  1 C  pz                33     -0.257780  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.524555D-01
-              MO Center= -1.3D-01,  6.7D-02, -1.9D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.274420  1 C  pz                37     -0.665088  6 Cl pz         
-     5     -0.661656  1 C  pz                 7      0.564090  1 C  px         
-    33      0.562875  6 Cl pz                 8      0.433127  1 C  py         
-    19     -0.430942  3 H  s                  3     -0.314189  1 C  px         
-    35     -0.305802  6 Cl px                20     -0.261628  3 H  s          
-
-
- center of mass
- --------------
- x =   0.29915517 y =   0.38903961 z =   0.59490127
-
- moments of inertia (a.u.)
- ------------------
-         865.576745514740          68.082429127496          -6.864379367084
-          68.082429127496          52.547680176767         -67.591594865959
-          -6.864379367084         -67.591594865959         849.525861401240
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.44   1.99  0.43  1.45  1.17  1.41
-    2 F    9     9.80   1.98  0.42  2.47  1.58  3.35
-    3 H    1     0.65   0.46  0.19
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.71   0.48  0.23
-    6 Cl  17    17.68   2.00  1.96  5.91  1.07  2.94  0.95  2.85
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.840377      0.000000      9.270465
-     1   0 1 0     -1.649195      0.000000     14.294002
-     1   0 0 1     -1.867993      0.000000     18.778139
-
-     2   2 0 0    -19.593138      0.000000     14.911962
-     2   1 1 0      0.681341      0.000000    -29.643578
-     2   1 0 1     -0.438187      0.000000      9.377531
-     2   0 2 0    -47.955661      0.000000    406.629427
-     2   0 1 1     -5.398555      0.000000     38.365057
-     2   0 0 2    -21.241335      0.000000     31.189934
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.366579   1.350952  -0.403355   -0.007164   0.054552  -0.009780
-   2 F       0.121166   5.373518   1.432246    0.001549   0.003140   0.004418
-   3 H       0.385050   2.285145   1.108062   -0.014828  -0.025475  -0.032799
-   4 H       0.616606   1.299659  -2.154366   -0.001012  -0.007659   0.006178
-   5 H      -2.322223   0.903799  -0.462466    0.019228  -0.013443   0.029253
-   6 Cl      0.688236  -2.744822   0.577460    0.002227  -0.011115   0.002729
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     6
- neb: final energy  -595.63479812328569     
- neb: running bead                     7
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.38328753    1.18265936   -0.46729909     2.000
-     2    0.28887275    5.45541321    1.74268543     1.720
-     3    0.27138599    2.38635308    0.94374472     1.300
-     4    0.57616807    1.18726703   -2.24215596     1.300
-     5   -2.36093870    0.80045118   -0.56913210     1.300
-     6    0.73005592   -2.54389244    0.68973796     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   177 )     177
-    2 (     28,   464 )     464
-    3 (      5,    25 )      25
-    4 (     14,   158 )     158
-    5 (     14,   152 )     152
-    6 (     27,   461 )     461
- number of -cosmo- surface points =      110
- molecular surface =     90.011 angstrom**2
- molecular volume  =     55.532 angstrom**3
- G(cav/disp)       =      1.310 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     179.3s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     179.3s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.881D+04 #integrals = 1.769D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6424620439  3.87D-05  1.56D-05    176.0
-                 2     -595.6424619042  1.98D-06  8.40D-07    176.0
-                 3     -595.6424618230  7.62D-07  4.40D-07    176.1
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6424618230
- (electrostatic) solvation energy =       595.6424618230 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.642461822997
-      One-electron energy =  -1003.193326255447
-      Two-electron energy =    319.546674148984
- Nuclear repulsion energy =     81.594638152221
-             COSMO energy =      6.409552131245
-
-        Time for solution =      0.3s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0549
-    2  -25.8213
-    3  -11.2270
-    4  -10.4454
-    5   -7.9089
-    6   -7.9065
-    7   -7.9065
-    8   -1.2489
-    9   -1.0469
-   10   -0.9216
-   11   -0.6179
-   12   -0.6089
-   13   -0.4504
-   14   -0.4217
-   15   -0.4199
-   16   -0.3562
-   17   -0.3543
-   18   -0.3329
-   19    0.1331
-   20    0.3055
-   21    0.3479
-   22    0.4807
-   23    0.7315
-   24    0.8104
-   25    0.8168
-   26    0.8845
-   27    0.9467
-   28    0.9595
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.248933D+00
-              MO Center=  1.5D-01,  2.9D+00,  9.2D-01, r^2= 3.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.822436  2 F  s                 10     -0.252342  2 F  s          
-    11      0.229651  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.046868D+00
-              MO Center=  2.2D-01, -8.2D-01,  1.9D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.498834  6 Cl s                 34      0.430530  6 Cl s          
-    26     -0.401409  6 Cl s                  6      0.313979  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.216475D-01
-              MO Center= -8.0D-02,  1.7D-01, -1.3D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.570167  1 C  s                 34     -0.328116  6 Cl s          
-    30     -0.287469  6 Cl s                 26      0.242037  6 Cl s          
-     2      0.194930  1 C  s                  1     -0.186636  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.178855D-01
-              MO Center= -1.4D-01,  8.2D-01, -4.4D-02, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.309337  1 C  pz                 9      0.256657  1 C  pz         
-    19      0.244611  3 H  s                  4      0.187365  1 C  py         
-     3      0.180934  1 C  px                 8      0.150809  1 C  py         
-
- Vector   12  Occ=2.000000D+00  E=-6.088521D-01
-              MO Center= -2.8D-01,  5.3D-01, -4.5D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.331550  1 C  px                 7      0.253383  1 C  px         
-    21      0.233241  4 H  s                 23     -0.217333  5 H  s          
-     5     -0.215261  1 C  pz                22      0.170776  4 H  s          
-     9     -0.166428  1 C  pz                24     -0.160496  5 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.504367D-01
-              MO Center=  2.5D-01, -7.9D-01,  2.5D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.473862  6 Cl py                36      0.418309  6 Cl py         
-    28     -0.224772  6 Cl py                 8     -0.184265  1 C  py         
-     4     -0.155932  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.216693D-01
-              MO Center=  3.7D-01, -1.2D+00,  3.7D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.487563  6 Cl pz                37      0.460843  6 Cl pz         
-    31      0.267971  6 Cl px                35      0.253477  6 Cl px         
-    29     -0.227894  6 Cl pz                32      0.156612  6 Cl py         
-
- Vector   15  Occ=2.000000D+00  E=-4.198540D-01
-              MO Center=  3.6D-01, -1.3D+00,  3.4D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.499243  6 Cl px                35      0.472332  6 Cl px         
-    33     -0.292348  6 Cl pz                37     -0.276402  6 Cl pz         
-    27     -0.233122  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.561576D-01
-              MO Center=  1.5D-01,  2.9D+00,  9.2D-01, r^2= 4.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.563900  2 F  px                12      0.448435  2 F  px         
-    18     -0.300687  2 F  pz                14     -0.239292  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.543214D-01
-              MO Center=  1.5D-01,  2.8D+00,  9.2D-01, r^2= 5.7D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.530076  2 F  pz                14      0.419033  2 F  pz         
-    16      0.305838  2 F  px                12      0.242777  2 F  px         
-    17     -0.180393  2 F  py                13     -0.150923  2 F  py         
-
- Vector   18  Occ=2.000000D+00  E=-3.328800D-01
-              MO Center=  1.5D-01,  2.5D+00,  8.2D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.552851  2 F  py                13      0.449873  2 F  py         
-     6      0.296047  1 C  s                 20     -0.264447  3 H  s          
-     9      0.194423  1 C  pz                18      0.189115  2 F  pz         
-    14      0.152930  2 F  pz                36     -0.150203  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 1.330791D-01
-              MO Center= -5.0D-02,  1.3D-01, -8.5D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.780256  1 C  py                36      0.536455  6 Cl py         
-     6     -0.402759  1 C  s                  4      0.364763  1 C  py         
-    34      0.275754  6 Cl s                 32      0.265475  6 Cl py         
-     7     -0.215493  1 C  px                 9     -0.202347  1 C  pz         
-    37     -0.162527  6 Cl pz                35     -0.156943  6 Cl px         
-
- Vector   20  Occ=0.000000D+00  E= 3.054565D-01
-              MO Center= -4.8D-01,  5.2D-01, -7.2D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.043813  1 C  s                 24     -1.384494  5 H  s          
-    22     -1.357342  4 H  s                  9     -0.619792  1 C  pz         
-     7     -0.357678  1 C  px                20     -0.218989  3 H  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.479392D-01
-              MO Center= -4.5D-01,  5.2D-01, -7.4D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.551236  4 H  s                 24     -1.525072  5 H  s          
-     7     -1.255644  1 C  px                 9      0.728712  1 C  pz         
-     3     -0.251321  1 C  px                 8     -0.162818  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.807424D-01
-              MO Center=  1.7D-01,  1.2D+00,  5.4D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.420915  3 H  s                  6     -1.140664  1 C  s          
-     9     -1.140155  1 C  pz                 8     -0.846485  1 C  py         
-     7     -0.550756  1 C  px                24     -0.385168  5 H  s          
-    22     -0.364334  4 H  s                 15     -0.348249  2 F  s          
-    17      0.327025  2 F  py                 5     -0.187418  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.315390D-01
-              MO Center=  4.9D-01, -1.7D+00,  4.7D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.705622  6 Cl s                 34     -1.647791  6 Cl s          
-    32     -0.434830  6 Cl py                26     -0.391673  6 Cl s          
-    36      0.325661  6 Cl py                 6     -0.198922  1 C  s          
-     8     -0.158699  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.104483D-01
-              MO Center=  2.8D-01, -9.7D-01,  2.7D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.918856  6 Cl pz                37     -0.810964  6 Cl pz         
-    32      0.490864  6 Cl py                36     -0.481062  6 Cl py         
-    31      0.400353  6 Cl px                 9     -0.395700  1 C  pz         
-    35     -0.346878  6 Cl px                 8     -0.287124  1 C  py         
-    19      0.284335  3 H  s                 29     -0.267437  6 Cl pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.168328D-01
-              MO Center=  3.1D-01, -1.0D+00,  2.8D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.997287  6 Cl px                35     -0.902331  6 Cl px         
-    33     -0.512940  6 Cl pz                37      0.466653  6 Cl pz         
-     7     -0.405854  1 C  px                27     -0.289308  6 Cl px         
-    23     -0.228792  5 H  s                 21      0.223272  4 H  s          
-     3      0.216395  1 C  px                 9      0.209625  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.845461D-01
-              MO Center=  1.4D-01, -6.3D-01,  9.1D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.240009  6 Cl py                34      1.051699  6 Cl s          
-    32     -0.896573  6 Cl py                 8      0.846896  1 C  py         
-    30     -0.761005  6 Cl s                 37     -0.486368  6 Cl pz         
-    35     -0.440585  6 Cl px                33      0.379321  6 Cl pz         
-     4     -0.338194  1 C  py                31      0.337143  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.467129D-01
-              MO Center= -2.9D-02,  3.3D-01, -5.7D-03, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.249501  1 C  px                 9     -0.673069  1 C  pz         
-     3     -0.639557  1 C  px                35     -0.582314  6 Cl px         
-    23      0.458129  5 H  s                 21     -0.441889  4 H  s          
-    31      0.437559  6 Cl px                 5      0.346243  1 C  pz         
-    37      0.321978  6 Cl pz                33     -0.244415  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.595006D-01
-              MO Center= -1.5D-01,  1.3D-01, -2.5D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.268772  1 C  pz                 5     -0.666961  1 C  pz         
-     7      0.626881  1 C  px                37     -0.586164  6 Cl pz         
-     8      0.545558  1 C  py                33      0.441124  6 Cl pz         
-    19     -0.431234  3 H  s                  3     -0.342709  1 C  px         
-    35     -0.281695  6 Cl px                21      0.275639  4 H  s          
-
-
- center of mass
- --------------
- x =   0.36081167 y =   0.48249008 z =   0.72093506
-
- moments of inertia (a.u.)
- ------------------
-         847.634144901796          53.016155761980         -11.686220992632
-          53.016155761980          66.417526959078         -87.759944390468
-         -11.686220992632         -87.759944390468         819.278449990142
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.56   1.99  0.40  1.48  1.21  1.48
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.37
-    3 H    1     0.65   0.45  0.20
-    4 H    1     0.72   0.48  0.25
-    5 H    1     0.72   0.48  0.25
-    6 Cl  17    17.52   2.00  1.96  5.91  1.09  2.95  0.93  2.69
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.891357      0.000000     11.197696
-     1   0 1 0     -2.572839      0.000000     17.322575
-     1   0 0 1     -2.169714      0.000000     22.738376
-
-     2   2 0 0    -19.614967      0.000000     16.672823
-     2   1 1 0     -0.402439      0.000000    -20.666761
-     2   1 0 1     -0.750148      0.000000     14.473639
-     2   0 2 0    -48.195104      0.000000    394.004513
-     2   0 1 1     -7.353819      0.000000     51.553670
-     2   0 0 2    -22.185495      0.000000     42.972166
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.383288   1.182659  -0.467299    0.001740   0.050252   0.014221
-   2 F       0.288873   5.455413   1.742685   -0.001327   0.004605  -0.000577
-   3 H       0.271386   2.386353   0.943745   -0.008138  -0.031847  -0.023321
-   4 H       0.576168   1.187267  -2.242156    0.000146  -0.003886   0.004197
-   5 H      -2.360939   0.800451  -0.569132    0.004509  -0.004306   0.002277
-   6 Cl      0.730056  -2.543892   0.689738    0.003071  -0.014819   0.003202
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.39   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     7
- neb: final energy  -595.64246182299655     
- neb: running bead                     8
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.41607859    1.07683442   -0.55205428     2.000
-     2    0.45735657    5.53451725    2.05632632     1.720
-     3    0.16022790    2.45229652    0.77775477     1.300
-     4    0.53423411    1.07200381   -2.33361088     1.300
-     5   -2.39336319    0.68517362   -0.67206826     1.300
-     6    0.77987972   -2.35257419    0.82123328     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   183 )     183
-    2 (     28,   481 )     481
-    3 (      3,     5 )       5
-    4 (     14,   161 )     161
-    5 (     14,   153 )     153
-    6 (     25,   451 )     451
- number of -cosmo- surface points =      106
- molecular surface =     90.113 angstrom**2
- molecular volume  =     55.618 angstrom**3
- G(cav/disp)       =      1.311 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     180.1s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     180.1s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 110 long, buffer is 106
-rtdb_seq_get: "cosmo:qrawe" is 110 long, buffer is 106
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.846D+04 #integrals = 1.755D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6491780037  2.73D-05  1.14D-05    176.7
-                 2     -595.6491782718  2.86D-06  1.74D-06    176.8
-                 3     -595.6491782398  1.87D-06  1.23D-06    176.9
-                 4     -595.6491782393  3.41D-07  1.63D-07    176.9
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6491782393
- (electrostatic) solvation energy =       595.6491782393 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.649178239346
-      One-electron energy =  -1003.793630469139
-      Two-electron energy =    319.775867011947
- Nuclear repulsion energy =     81.934735689790
-             COSMO energy =      6.433849528056
-
-        Time for solution =      0.3s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0671
-    2  -25.8148
-    3  -11.2223
-    4  -10.4585
-    5   -7.9221
-    6   -7.9193
-    7   -7.9193
-    8   -1.2412
-    9   -1.0658
-   10   -0.9175
-   11   -0.6109
-   12   -0.6064
-   13   -0.4668
-   14   -0.4294
-   15   -0.4275
-   16   -0.3505
-   17   -0.3499
-   18   -0.3316
-   19    0.1463
-   20    0.3074
-   21    0.3467
-   22    0.4820
-   23    0.7304
-   24    0.8091
-   25    0.8133
-   26    0.8725
-   27    0.9469
-   28    0.9622
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.241240D+00
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 3.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.824776  2 F  s                 10     -0.252799  2 F  s          
-    11      0.229838  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.065819D+00
-              MO Center=  2.4D-01, -7.6D-01,  2.3D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.502635  6 Cl s                 34      0.419851  6 Cl s          
-    26     -0.402191  6 Cl s                  6      0.317838  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.174717D-01
-              MO Center= -9.3D-02,  1.6D-01, -1.5D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.580478  1 C  s                 34     -0.331478  6 Cl s          
-    30     -0.289154  6 Cl s                 26      0.241304  6 Cl s          
-     2      0.188878  1 C  s                  1     -0.186099  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.108772D-01
-              MO Center= -1.5D-01,  7.4D-01, -9.0D-02, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.293743  1 C  pz                 9      0.250243  1 C  pz         
-    19      0.241713  3 H  s                  4      0.211330  1 C  py         
-     8      0.179925  1 C  py                 3      0.165182  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.064327D-01
-              MO Center= -2.8D-01,  4.5D-01, -4.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.328186  1 C  px                 7      0.257666  1 C  px         
-    21      0.228344  4 H  s                 23     -0.213644  5 H  s          
-     5     -0.209232  1 C  pz                22      0.167042  4 H  s          
-     9     -0.166091  1 C  pz                24     -0.157980  5 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.667715D-01
-              MO Center=  2.5D-01, -7.5D-01,  2.6D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.455197  6 Cl py                36      0.379093  6 Cl py         
-    28     -0.215239  6 Cl py                 8     -0.193424  1 C  py         
-     4     -0.174363  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.293702D-01
-              MO Center=  3.9D-01, -1.1D+00,  4.3D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.472035  6 Cl pz                37      0.438032  6 Cl pz         
-    31      0.252178  6 Cl px                35      0.234290  6 Cl px         
-    32      0.225284  6 Cl py                29     -0.219633  6 Cl pz         
-    36      0.209443  6 Cl py         
-
- Vector   15  Occ=2.000000D+00  E=-4.275080D-01
-              MO Center=  3.8D-01, -1.2D+00,  3.9D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.501151  6 Cl px                35      0.466099  6 Cl px         
-    33     -0.293952  6 Cl pz                37     -0.273029  6 Cl pz         
-    27     -0.233001  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.505257D-01
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.636195  2 F  px                12      0.504925  2 F  px         
-
- Vector   17  Occ=2.000000D+00  E=-3.499482D-01
-              MO Center=  2.4D-01,  2.9D+00,  1.1D+00, r^2= 4.6D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.586490  2 F  pz                14      0.464467  2 F  pz         
-    17     -0.251136  2 F  py                13     -0.202311  2 F  py         
-
- Vector   18  Occ=2.000000D+00  E=-3.315822D-01
-              MO Center=  2.2D-01,  2.6D+00,  9.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.537921  2 F  py                13      0.439367  2 F  py         
-    20     -0.318067  3 H  s                  6      0.312907  1 C  s          
-    18      0.228885  2 F  pz                 9      0.187657  1 C  pz         
-    14      0.187429  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.462639D-01
-              MO Center= -2.1D-02, -3.9D-03, -6.5D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.782421  1 C  py                36      0.605023  6 Cl py         
-     6     -0.571019  1 C  s                 34      0.365609  6 Cl s          
-     4      0.329809  1 C  py                 9     -0.279566  1 C  pz         
-    32      0.270670  6 Cl py                 7     -0.259981  1 C  px         
-    37     -0.238079  6 Cl pz                35     -0.207246  6 Cl px         
-
- Vector   20  Occ=0.000000D+00  E= 3.074124D-01
-              MO Center= -5.0D-01,  4.5D-01, -7.7D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.020243  1 C  s                 24     -1.396326  5 H  s          
-    22     -1.354037  4 H  s                  9     -0.653616  1 C  pz         
-     7     -0.385136  1 C  px                20     -0.191307  3 H  s          
-    30      0.164215  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.467030D-01
-              MO Center= -4.6D-01,  4.6D-01, -7.9D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.553196  4 H  s                 24     -1.512400  5 H  s          
-     7     -1.257688  1 C  px                 9      0.730215  1 C  pz         
-     3     -0.247405  1 C  px                 8     -0.165589  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.819877D-01
-              MO Center=  9.6D-02,  1.2D+00,  4.2D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.280180  3 H  s                  6     -1.065242  1 C  s          
-     9     -1.033672  1 C  pz                 8     -0.905524  1 C  py         
-     7     -0.471549  1 C  px                24     -0.351295  5 H  s          
-    22     -0.342682  4 H  s                 15     -0.308056  2 F  s          
-    17      0.304472  2 F  py                 5     -0.183583  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.303640D-01
-              MO Center=  5.2D-01, -1.5D+00,  5.6D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.694906  6 Cl s                 34     -1.669993  6 Cl s          
-    32     -0.443688  6 Cl py                26     -0.384600  6 Cl s          
-    36      0.307372  6 Cl py                 8     -0.196063  1 C  py         
-    33      0.184910  6 Cl pz                 6     -0.179699  1 C  s          
-    31      0.160246  6 Cl px         
-
- Vector   24  Occ=0.000000D+00  E= 8.090639D-01
-              MO Center=  3.3D-01, -9.6D-01,  3.5D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.902675  6 Cl pz                37     -0.801714  6 Cl pz         
-    32      0.584291  6 Cl py                36     -0.574711  6 Cl py         
-    31      0.383138  6 Cl px                35     -0.332745  6 Cl px         
-     9     -0.291580  1 C  pz                 8     -0.273772  1 C  py         
-    19      0.261640  3 H  s                 29     -0.261723  6 Cl pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.132759D-01
-              MO Center=  3.4D-01, -9.9D-01,  3.5D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.010703  6 Cl px                35     -0.922213  6 Cl px         
-    33     -0.526147  6 Cl pz                37      0.483130  6 Cl pz         
-     7     -0.331962  1 C  px                27     -0.292285  6 Cl px         
-    23     -0.212126  5 H  s                 21      0.208676  4 H  s          
-     3      0.191217  1 C  px                 9      0.177738  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.725306D-01
-              MO Center=  1.7D-01, -6.3D-01,  1.5D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.241886  6 Cl py                34      1.200129  6 Cl s          
-     8      0.916809  1 C  py                32     -0.837124  6 Cl py         
-    30     -0.819636  6 Cl s                 37     -0.624461  6 Cl pz         
-    35     -0.518391  6 Cl px                33      0.453930  6 Cl pz         
-    31      0.371375  6 Cl px                 4     -0.340421  1 C  py         
-
- Vector   27  Occ=0.000000D+00  E= 9.469249D-01
-              MO Center= -5.4D-02,  3.5D-01, -5.1D-02, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.272542  1 C  px                 9     -0.677354  1 C  pz         
-     3     -0.654770  1 C  px                35     -0.572748  6 Cl px         
-    23      0.470272  5 H  s                 21     -0.450448  4 H  s          
-    31      0.396051  6 Cl px                 5      0.345700  1 C  pz         
-    37      0.313191  6 Cl pz                33     -0.218852  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.621674D-01
-              MO Center= -1.8D-01,  1.5D-01, -2.9D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.269149  1 C  pz                 5     -0.666066  1 C  pz         
-     8      0.657106  1 C  py                 7      0.594311  1 C  px         
-    37     -0.532848  6 Cl pz                19     -0.444213  3 H  s          
-    33      0.363522  6 Cl pz                36     -0.339580  6 Cl py         
-     3     -0.322821  1 C  px                21      0.293721  4 H  s          
-
-
- center of mass
- --------------
- x =   0.42404833 y =   0.58043432 z =   0.85394789
-
- moments of inertia (a.u.)
- ------------------
-         837.658886371124          39.105491613455         -18.527788889006
-          39.105491613455          84.819371177860        -106.263508728025
-         -18.527788889006        -106.263508728025         794.841024051315
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.64   1.99  0.38  1.50  1.23  1.54
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.38
-    3 H    1     0.67   0.44  0.23
-    4 H    1     0.72   0.48  0.25
-    5 H    1     0.72   0.48  0.25
-    6 Cl  17    17.41   2.00  1.96  5.91  1.10  2.96  0.91  2.58
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.002508      0.000000     13.178792
-     1   0 1 0     -3.152803      0.000000     20.487375
-     1   0 0 1     -2.496062      0.000000     26.927653
-
-     2   2 0 0    -19.686687      0.000000     19.300181
-     2   1 1 0     -1.392968      0.000000    -11.771621
-     2   1 0 1     -1.155893      0.000000     21.216758
-     2   0 2 0    -48.504185      0.000000    384.356068
-     2   0 1 1     -9.154579      0.000000     64.961090
-     2   0 0 2    -23.259142      0.000000     57.852413
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.416079   1.076834  -0.552054   -0.001109   0.035586   0.004123
-   2 F       0.457357   5.534517   2.056326   -0.000574   0.008681   0.000890
-   3 H       0.160228   2.452297   0.777755   -0.003676  -0.025942  -0.013744
-   4 H       0.534234   1.072004  -2.333611   -0.000103  -0.002766   0.004008
-   5 H      -2.393363   0.685174  -0.672068    0.003984  -0.003393   0.001983
-   6 Cl      0.779880  -2.352574   0.821233    0.001478  -0.012167   0.002741
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     8
- neb: final energy  -595.64917823934582     
- neb: running bead                     9
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.45164985    0.98016010   -0.63110586     2.000
-     2    0.62102904    5.62005926    2.36259598     1.720
-     3    0.05896190    2.49755468    0.61529929     1.300
-     4    0.49065248    0.95852945   -2.42691572     1.300
-     5   -2.43423151    0.57804086   -0.77284709     1.300
-     6    0.83749445   -2.16609292    0.95055437     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     23,   194 )     194
-    2 (     29,   500 )     500
-    3 (      0,     0 )       0
-    4 (     14,   164 )     164
-    5 (     14,   156 )     156
-    6 (     26,   445 )     445
- number of -cosmo- surface points =      106
- molecular surface =     91.619 angstrom**2
- molecular volume  =     56.503 angstrom**3
- G(cav/disp)       =      1.318 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     180.9s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     180.9s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.806D+04 #integrals = 1.727D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6507292530  1.22D-05  4.15D-06    177.5
-                 2     -595.6507293359  1.00D-06  5.35D-07    177.6
-                 3     -595.6507294661  1.50D-06  7.25D-07    177.7
-                 4     -595.6507294494  1.66D-07  8.30D-08    177.7
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6507294494
- (electrostatic) solvation energy =       595.6507294494 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.650729449352
-      One-electron energy =  -1003.851855564096
-      Two-electron energy =    319.765900745985
- Nuclear repulsion energy =     82.020769530756
-             COSMO energy =      6.414455838002
-
-        Time for solution =      0.3s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0751
-    2  -25.8068
-    3  -11.2225
-    4  -10.4676
-    5   -7.9314
-    6   -7.9282
-    7   -7.9281
-    8   -1.2324
-    9   -1.0816
-   10   -0.9139
-   11   -0.6061
-   12   -0.6048
-   13   -0.4820
-   14   -0.4336
-   15   -0.4324
-   16   -0.3432
-   17   -0.3430
-   18   -0.3272
-   19    0.1594
-   20    0.3077
-   21    0.3435
-   22    0.4575
-   23    0.7297
-   24    0.8088
-   25    0.8102
-   26    0.8653
-   27    0.9496
-   28    0.9656
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.232385D+00
-              MO Center=  3.3D-01,  3.0D+00,  1.2D+00, r^2= 3.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.828530  2 F  s                 10     -0.253288  2 F  s          
-    11      0.229665  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.081593D+00
-              MO Center=  2.5D-01, -6.9D-01,  2.6D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.504479  6 Cl s                 34      0.408557  6 Cl s          
-    26     -0.401724  6 Cl s                  6      0.321221  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.139440D-01
-              MO Center= -1.0D-01,  1.4D-01, -1.7D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.584952  1 C  s                 34     -0.337020  6 Cl s          
-    30     -0.291882  6 Cl s                 26      0.242029  6 Cl s          
-     1     -0.184908  1 C  s                  2      0.184155  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.061201D-01
-              MO Center= -2.1D-01,  6.4D-01, -1.2D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.250584  1 C  pz                19      0.234307  3 H  s          
-     4      0.230170  1 C  py                 9      0.218905  1 C  pz         
-     8      0.202155  1 C  py                 3      0.193728  1 C  px         
-     7      0.163109  1 C  px                23     -0.158358  5 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.048349D-01
-              MO Center= -2.4D-01,  3.9D-01, -5.1D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.302302  1 C  px                 7      0.243005  1 C  px         
-     5     -0.238691  1 C  pz                21      0.235185  4 H  s          
-     9     -0.196380  1 C  pz                23     -0.190556  5 H  s          
-    22      0.171098  4 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.820271D-01
-              MO Center=  2.5D-01, -6.7D-01,  2.7D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.423574  6 Cl py                36      0.331858  6 Cl py         
-     8     -0.200937  1 C  py                28     -0.199694  6 Cl py         
-    33     -0.192541  6 Cl pz                 4     -0.187502  1 C  py         
-    31     -0.160940  6 Cl px         
-
- Vector   14  Occ=2.000000D+00  E=-4.336259D-01
-              MO Center=  4.0D-01, -9.8D-01,  4.8D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.425012  6 Cl pz                37      0.390033  6 Cl pz         
-    32      0.296574  6 Cl py                36      0.271860  6 Cl py         
-    31      0.263860  6 Cl px                35      0.242662  6 Cl px         
-    29     -0.197047  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.324093D-01
-              MO Center=  3.9D-01, -1.0D+00,  4.3D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.483243  6 Cl px                35      0.444346  6 Cl px         
-    33     -0.325120  6 Cl pz                37     -0.298538  6 Cl pz         
-    27     -0.223956  6 Cl px                29      0.150655  6 Cl pz         
-
- Vector   16  Occ=2.000000D+00  E=-3.432162D-01
-              MO Center=  3.3D-01,  3.0D+00,  1.2D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.634317  2 F  px                12      0.502912  2 F  px         
-
- Vector   17  Occ=2.000000D+00  E=-3.430200D-01
-              MO Center=  3.3D-01,  3.0D+00,  1.2D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.555408  2 F  pz                14      0.440112  2 F  pz         
-    17     -0.320310  2 F  py                13     -0.254720  2 F  py         
-
- Vector   18  Occ=2.000000D+00  E=-3.271928D-01
-              MO Center=  3.0D-01,  2.8D+00,  1.1D+00, r^2= 1.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.514762  2 F  py                13      0.417558  2 F  py         
-    20     -0.332665  3 H  s                  6      0.300423  1 C  s          
-    18      0.287600  2 F  pz                14      0.233743  2 F  pz         
-     8      0.168852  1 C  py                 9      0.163457  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.594353D-01
-              MO Center=  5.1D-03, -8.7D-02, -3.7D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8     -0.767870  1 C  py                 6      0.738130  1 C  s          
-    36     -0.644316  6 Cl py                34     -0.447905  6 Cl s          
-     9      0.350391  1 C  pz                37      0.321651  6 Cl pz         
-     4     -0.300391  1 C  py                 7      0.296541  1 C  px         
-    32     -0.264043  6 Cl py                35      0.262087  6 Cl px         
-
- Vector   20  Occ=0.000000D+00  E= 3.076821D-01
-              MO Center= -5.2D-01,  4.0D-01, -8.1D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.988265  1 C  s                 24     -1.385706  5 H  s          
-    22     -1.347516  4 H  s                  9     -0.677750  1 C  pz         
-     7     -0.397901  1 C  px                20     -0.200915  3 H  s          
-    30      0.174697  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.435039D-01
-              MO Center= -4.8D-01,  4.0D-01, -8.3D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.534500  4 H  s                 24     -1.498986  5 H  s          
-     7     -1.253221  1 C  px                 9      0.722232  1 C  pz         
-     3     -0.246647  1 C  px                 8     -0.162299  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.575249D-01
-              MO Center=  3.2D-02,  1.3D+00,  3.2D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.118686  3 H  s                  6     -0.956739  1 C  s          
-     8     -0.928231  1 C  py                 9     -0.932846  1 C  pz         
-     7     -0.410806  1 C  px                24     -0.346239  5 H  s          
-    22     -0.340102  4 H  s                 17      0.247487  2 F  py         
-    15     -0.234845  2 F  s                  4     -0.179424  1 C  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.296613D-01
-              MO Center=  5.7D-01, -1.4D+00,  6.5D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.692845  6 Cl s                 34     -1.700709  6 Cl s          
-    32     -0.434622  6 Cl py                26     -0.380101  6 Cl s          
-    36      0.275387  6 Cl py                33      0.221887  6 Cl pz         
-     8     -0.217836  1 C  py                31      0.182547  6 Cl px         
-
- Vector   24  Occ=0.000000D+00  E= 8.087846D-01
-              MO Center=  3.8D-01, -9.5D-01,  4.3D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.819768  6 Cl pz                37     -0.738551  6 Cl pz         
-    32      0.673709  6 Cl py                36     -0.651709  6 Cl py         
-    31      0.476390  6 Cl px                35     -0.425900  6 Cl px         
-    29     -0.236784  6 Cl pz                19      0.232975  3 H  s          
-     8     -0.227920  1 C  py                 9     -0.198374  1 C  pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.101854D-01
-              MO Center=  3.6D-01, -9.5D-01,  4.1D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.972427  6 Cl px                35     -0.896263  6 Cl px         
-    33     -0.629924  6 Cl pz                37      0.579837  6 Cl pz         
-    27     -0.280519  6 Cl px                 7     -0.263095  1 C  px         
-    21      0.207186  4 H  s                 23     -0.190990  5 H  s          
-    29      0.181737  6 Cl pz                 9      0.170403  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.653008D-01
-              MO Center=  2.3D-01, -6.6D-01,  2.4D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.314957  6 Cl s                 36      1.253025  6 Cl py         
-     8      0.900022  1 C  py                30     -0.864693  6 Cl s          
-    32     -0.816274  6 Cl py                37     -0.734186  6 Cl pz         
-    35     -0.576283  6 Cl px                33      0.503141  6 Cl pz         
-    31      0.390813  6 Cl px                 9     -0.385710  1 C  pz         
-
- Vector   27  Occ=0.000000D+00  E= 9.496477D-01
-              MO Center= -8.3D-02,  3.5D-01, -8.9D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.270024  1 C  px                 9     -0.716183  1 C  pz         
-     3     -0.656707  1 C  px                35     -0.564758  6 Cl px         
-    23      0.468567  5 H  s                 21     -0.465529  4 H  s          
-     5      0.368756  1 C  pz                31      0.362989  6 Cl px         
-    37      0.319141  6 Cl pz                33     -0.206445  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.655688D-01
-              MO Center= -1.9D-01,  1.6D-01, -3.3D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.222618  1 C  pz                 8      0.785079  1 C  py         
-     5     -0.638659  1 C  pz                 7      0.592553  1 C  px         
-    37     -0.477962  6 Cl pz                19     -0.469489  3 H  s          
-    36     -0.383273  6 Cl py                 4     -0.363546  1 C  py         
-     3     -0.314965  1 C  px                33      0.297124  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.48942251 y =   0.67913432 z =   0.98487701
-
- moments of inertia (a.u.)
- ------------------
-         833.817734746577          26.167428017929         -26.611340921998
-          26.167428017929         106.416358334404        -125.444581797094
-         -26.611340921998        -125.444581797094         775.390315038590
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.69   1.99  0.37  1.51  1.23  1.58
-    2 F    9     9.85   1.98  0.42  2.47  1.58  3.39
-    3 H    1     0.69   0.44  0.25
-    4 H    1     0.72   0.47  0.25
-    5 H    1     0.72   0.47  0.25
-    6 Cl  17    17.33   2.00  1.96  5.91  1.10  2.97  0.90  2.49
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.134214      0.000000     15.232151
-     1   0 1 0     -3.616669      0.000000     23.672039
-     1   0 0 1     -2.824522      0.000000     31.051689
-
-     2   2 0 0    -19.803676      0.000000     22.788467
-     2   1 1 0     -2.358046      0.000000     -2.873218
-     2   1 0 1     -1.628716      0.000000     29.175624
-     2   0 2 0    -49.205664      0.000000    377.283862
-     2   0 1 1    -11.008863      0.000000     79.550778
-     2   0 0 2    -24.471706      0.000000     74.852723
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.451650   0.980160  -0.631106   -0.003981   0.010706  -0.009496
-   2 F       0.621029   5.620059   2.362596    0.001626   0.010904   0.004744
-   3 H       0.058962   2.497555   0.615299   -0.001959  -0.015099  -0.007350
-   4 H       0.490652   0.958529  -2.426916    0.000459  -0.001805   0.000696
-   5 H      -2.434232   0.578041  -0.772847    0.000755  -0.002383   0.000551
-   6 Cl      0.837494  -2.166093   0.950554    0.003100  -0.002324   0.010856
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     9
- neb: final energy  -595.65072944935241     
- neb: sum0a,sum0b,sum0,sum0_old=   2.4984858511895667E-002   2.4973418536876103E-002   2.4973418536876103E-002   2.4984858511895667E-002                    9 T   3.9062500000000008E-004
- neb: imax,Gmax=                   92   4.7990210774613677E-002
-
- neb: Path Energy #                   10
- neb: ----------------------------
- neb:                     1  -595.76264714259776     
- neb:                     2  -595.75429399746042     
- neb:                     3  -595.71911391853291     
- neb:                     4  -595.66851808031822     
- neb:                     5  -595.63695954740353     
- neb:                     6  -595.63479812328569     
- neb:                     7  -595.64246182299655     
- neb:                     8  -595.64917823934582     
- neb:                     9  -595.65072944935241     
- neb:                    10  -595.64682363509269     
-
-
- XYZ FILE for bead_list:bead_list                                         
- ------------------------------------------
-                    6
- energy=  -595.76264714259776     
-C          -0.129967    1.217025    0.011417
-F          -0.349175    2.621331   -0.010145
-H           0.429645    0.964579    0.895286
-H           0.422060    0.933614   -0.867230
-H          -1.081276    0.715716    0.024032
-Cl          0.244232   -1.971061   -0.001723
-                    6
- energy=  -595.75429399746042     
-C          -0.153325    1.172287   -0.037709
-F          -0.258627    2.628567    0.149027
-H           0.390591    0.965210    0.832234
-H           0.391980    0.889062   -0.930700
-H          -1.114720    0.672966   -0.044545
-Cl          0.279619   -1.846889    0.083331
-                    6
- energy=  -595.71911391853291     
-C          -0.171351    1.096186   -0.093035
-F          -0.167999    2.663269    0.313900
-H           0.348574    0.996856    0.773454
-H           0.366782    0.833188   -0.995634
-H          -1.151348    0.620789   -0.106989
-Cl          0.310861   -1.729085    0.159942
-                    6
- energy=  -595.66851808031822     
-C          -0.188116    0.974614   -0.144402
-F          -0.088825    2.726862    0.466326
-H           0.306957    1.059673    0.721116
-H           0.355761    0.784665   -1.050652
-H          -1.182991    0.571246   -0.156366
-Cl          0.332732   -1.635856    0.215616
-                    6
- energy=  -595.63695954740353     
-C          -0.192373    0.837522   -0.182921
-F          -0.014592    2.792653    0.609878
-H           0.259614    1.136578    0.661422
-H           0.342831    0.738280   -1.097068
-H          -1.208479    0.526040   -0.199125
-Cl          0.348518   -1.549870    0.259453
-                    6
- energy=  -595.63479812328569     
-C          -0.193985    0.714893   -0.213446
-F           0.064118    2.843542    0.757912
-H           0.203760    1.209246    0.586361
-H           0.326294    0.687750   -1.140041
-H          -1.228867    0.478270   -0.244727
-Cl          0.364199   -1.452497    0.305579
-                    6
- energy=  -595.64246182299655     
-C          -0.202827    0.625836   -0.247284
-F           0.152865    2.886879    0.922189
-H           0.143611    1.262803    0.499408
-H           0.304895    0.628274   -1.186497
-H          -1.249354    0.423580   -0.301172
-Cl          0.386329   -1.346169    0.364993
-                    6
- energy=  -595.64917823934582     
-C          -0.220179    0.569836   -0.292134
-F           0.242023    2.928739    1.088161
-H           0.084789    1.297699    0.411570
-H           0.282704    0.567280   -1.234893
-H          -1.266513    0.362578   -0.355643
-Cl          0.412694   -1.244928    0.434578
-                    6
- energy=  -595.65072944935241     
-C          -0.239003    0.518678   -0.333967
-F           0.328634    2.974006    1.250231
-H           0.031201    1.321648    0.325602
-H           0.259642    0.507232   -1.284268
-H          -1.288139    0.305886   -0.408973
-Cl          0.443183   -1.146247    0.503012
-                    6
- energy=  -595.64682363509269     
-C          -0.260082    0.465317   -0.381633
-F           0.414123    3.040166    1.412717
-H          -0.019845    1.332382    0.243257
-H           0.240698    0.451436   -1.331036
-H          -1.309431    0.250979   -0.459095
-Cl          0.470054   -1.059075    0.567428
-
-      
-     NEB Method
-     algorithm      =         3 (QN Fixed Point - Damped Verlet)
-     maxiter        =        10
-     nbeads         =        10
-     nhist          =        10
-     natoms         =         6
-     stepsize       = 0.125E-01
-     trust          = 0.100E+00
-     kbeads         = 0.100E+00
-     Gmax tolerance = 0.450E-03
-     Grms tolerance = 0.300E-03
-     Xmax tolerance = 0.180E-03
-     Xrms tolerance = 0.120E-03
-      
-
-     Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
-     ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb   10    -595.673692    -595.636960    -595.762647    -595.634798  0.04799  0.01178  0.00000  0.00000    181.8
-                                                       ok       ok  
-
- it,converged=                   10 F
-@neb   NEB calculation not converged
-@neb  Try increasing number of steps or...Try increasing the number of beads.
-
- Task  times  cpu:      158.4s     wall:      161.6s
-
-
-                                NWChem Input Module
-                                -------------------
-
-
- nbeads,nbeads_exist=                   10                   10
- loading geom2=bead_000001:geom
- loading geom2=bead_000002:geom
- loading geom2=bead_000003:geom
- loading geom2=bead_000004:geom
- loading geom2=bead_000005:geom
- loading geom2=bead_000006:geom
- loading geom2=bead_000007:geom
- loading geom2=bead_000008:geom
- loading geom2=bead_000009:geom
- loading geom2=bead_000010:geom
-@zts
-@zts String method.
-@zts Temperature          =   0.00000
-@zts Covergence Tolerance =   0.00010
-@zts Step Size            =   0.10000
-@zts Maximum Time Steps   =        10
-@zts Number of replicas   =        10
-@zts Number of histories  =         5
-@zts algorithm            = 3 (QN Fixed Point - Damped Verlet)
-@zts String Interpolator  =         1
-@zts First Replica        = frozen
-@zts Last Replica         = frozen
-@zts
-@zts  Step       xrms       xmax        E start       E middle          E end          E max      E average Walltime
- string: running bead                     1
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.24560219    2.29984508    0.02157476     2.000
-     2   -0.65984572    4.95359892   -0.01917036     1.720
-     3    0.81191113    1.82279137    1.69184631     1.300
-     4    0.79757737    1.76427562   -1.63882761     1.300
-     5   -2.04331657    1.35250720    0.04541360     1.300
-     6    0.46153251   -3.72476676   -0.00325575     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   177 )     177
-    2 (     24,   361 )     361
-    3 (     10,   146 )     146
-    4 (     10,   141 )     141
-    5 (     14,   135 )     135
-    6 (     28,   518 )     518
- number of -cosmo- surface points =      106
- molecular surface =     91.618 angstrom**2
- molecular volume  =     56.566 angstrom**3
- G(cav/disp)       =      1.318 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     181.8s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     181.8s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.757D+04 #integrals = 1.606D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7626423643  1.26D-04  3.75D-05    178.4
-                 2     -595.7626428125  6.97D-06  2.91D-06    178.5
-                 3     -595.7626426200  1.78D-06  5.00D-07    178.5
-                 4     -595.7626426524  2.25D-06  9.58D-07    178.6
-                 5     -595.7626426403  1.05D-06  4.55D-07    178.7
-                 6     -595.7626426344  4.19D-07  1.58D-07    178.8
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7626426344
- (electrostatic) solvation energy =       595.7626426344 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.762642634414
-      One-electron energy =   -999.411678462063
-      Two-electron energy =    317.096498293226
- Nuclear repulsion energy =     80.043557269373
-             COSMO energy =      6.508980265050
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9712
-    2  -26.1130
-    3  -11.2258
-    4  -10.3602
-    5   -7.8230
-    6   -7.8230
-    7   -7.8230
-    8   -1.5411
-    9   -0.9457
-   10   -0.9307
-   11   -0.6632
-   12   -0.6629
-   13   -0.6261
-   14   -0.5101
-   15   -0.5096
-   16   -0.3611
-   17   -0.3611
-   18   -0.3585
-   19    0.2997
-   20    0.3581
-   21    0.3615
-   22    0.3630
-   23    0.7411
-   24    0.8643
-   25    0.8698
-   26    0.8719
-   27    0.9477
-   28    0.9517
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    9  Occ=2.000000D+00  E=-9.456538D-01
-              MO Center=  7.9D-02, -5.7D-01,  3.0D-03, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.419170  6 Cl s                 30      0.415924  6 Cl s          
-     6      0.370030  1 C  s                 26     -0.347824  6 Cl s          
-    15     -0.180918  2 F  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.307495D-01
-              MO Center=  2.9D-02, -1.3D-01,  4.9D-03, r^2= 3.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.436983  1 C  s                 34     -0.378882  6 Cl s          
-    30     -0.366860  6 Cl s                 26      0.308999  6 Cl s          
-    15     -0.215816  2 F  s                  2      0.160345  1 C  s          
-     1     -0.151206  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.631867D-01
-              MO Center= -2.8D-01,  1.9D+00, -6.2D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.362128  2 F  px                12      0.337129  2 F  px         
-     3      0.226933  1 C  px                 7      0.224354  1 C  px         
-    18     -0.202969  2 F  pz                14     -0.188760  2 F  pz         
-
- Vector   12  Occ=2.000000D+00  E=-6.629308D-01
-              MO Center= -2.1D-01,  2.0D+00,  6.1D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.367587  2 F  pz                14      0.341821  2 F  pz         
-     5      0.228794  1 C  pz                 9      0.224367  1 C  pz         
-    16      0.200362  2 F  px                12      0.186392  2 F  px         
-
- Vector   13  Occ=2.000000D+00  E=-6.261301D-01
-              MO Center= -2.7D-01,  2.1D+00, -2.1D-03, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.485368  2 F  py                13      0.410861  2 F  py         
-     4     -0.273024  1 C  py                15      0.154805  2 F  s          
-
- Vector   14  Occ=2.000000D+00  E=-5.101037D-01
-              MO Center= -1.5D-01,  1.7D+00, -1.5D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.364725  2 F  pz                14      0.306687  2 F  pz         
-     5     -0.251500  1 C  pz                16     -0.246892  2 F  px         
-    22      0.240867  4 H  s                 21      0.227885  4 H  s          
-    12     -0.207381  2 F  px                 3      0.169675  1 C  px         
-
- Vector   15  Occ=2.000000D+00  E=-5.095751D-01
-              MO Center= -2.6D-01,  1.7D+00,  1.6D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.359647  2 F  px                12      0.302104  2 F  px         
-     3     -0.248882  1 C  px                18      0.248304  2 F  pz         
-    20     -0.216274  3 H  s                 14      0.208681  2 F  pz         
-    19     -0.206956  3 H  s                 24      0.194783  5 H  s          
-    23      0.188312  5 H  s                  5     -0.172078  1 C  pz         
-
- Vector   16  Occ=2.000000D+00  E=-3.611348D-01
-              MO Center=  2.4D-01, -2.0D+00, -1.5D-03, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.570377  6 Cl pz                33      0.540399  6 Cl pz         
-    29     -0.258620  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.611135D-01
-              MO Center=  2.4D-01, -2.0D+00, -1.9D-03, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.567718  6 Cl px                31      0.537911  6 Cl px         
-    27     -0.257428  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.584748D-01
-              MO Center=  2.4D-01, -1.9D+00, -1.9D-03, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.575046  6 Cl py                32      0.552136  6 Cl py         
-    28     -0.263499  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 2.997056D-01
-              MO Center= -7.9D-02,  9.7D-01,  5.0D-03, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.907434  1 C  s                 22     -1.063222  4 H  s          
-    20     -1.036273  3 H  s                 24     -1.027087  5 H  s          
-     8     -0.882244  1 C  py                15      0.258250  2 F  s          
-     4     -0.205005  1 C  py         
-
- Vector   20  Occ=0.000000D+00  E= 3.580980D-01
-              MO Center=  5.0D-02,  1.2D+00, -1.0D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.272609  1 C  s                 22     -0.762954  4 H  s          
-     8      0.742266  1 C  py                15     -0.652856  2 F  s          
-    17      0.512991  2 F  py                20     -0.462847  3 H  s          
-    13      0.249705  2 F  py                 4      0.243155  1 C  py         
-    30      0.232168  6 Cl s                  7      0.223181  1 C  px         
-
- Vector   21  Occ=0.000000D+00  E= 3.614947D-01
-              MO Center=  3.9D-01,  9.5D-01,  1.4D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.567619  3 H  s                 22     -1.422338  4 H  s          
-     9     -1.397753  1 C  pz                 5     -0.317851  1 C  pz         
-    18      0.168443  2 F  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.629826D-01
-              MO Center= -7.4D-01,  7.9D-01,  1.9D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.795099  5 H  s                  7      1.373682  1 C  px         
-    22     -0.734937  4 H  s                 20     -0.724359  3 H  s          
-     6     -0.337230  1 C  s                  3      0.313927  1 C  px         
-    15      0.160788  2 F  s                 17     -0.153391  2 F  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.411008D-01
-              MO Center=  2.2D-01, -1.7D+00,  1.3D-03, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.751808  6 Cl s                 34     -1.614772  6 Cl s          
-    26     -0.418452  6 Cl s                  6     -0.403528  1 C  s          
-     4     -0.272648  1 C  py                 8      0.166729  1 C  py         
-    24      0.156974  5 H  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.643003D-01
-              MO Center=  1.3D-01, -1.1D+00, -7.8D-03, r^2= 4.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.025959  6 Cl py                36     -0.919326  6 Cl py         
-     4     -0.513339  1 C  py                 8      0.409354  1 C  py         
-     6     -0.358914  1 C  s                 28     -0.300374  6 Cl py         
-    34      0.199049  6 Cl s                 30     -0.197778  6 Cl s          
-    19      0.157839  3 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.698334D-01
-              MO Center=  1.9D-01, -1.6D+00,  1.4D-03, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.133685  6 Cl pz                37     -1.049170  6 Cl pz         
-     9     -0.494088  1 C  pz                29     -0.329382  6 Cl pz         
-    31      0.290595  6 Cl px                35     -0.268547  6 Cl px         
-    19      0.215798  3 H  s                 21     -0.188190  4 H  s          
-     5      0.159163  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.718667D-01
-              MO Center=  2.3D-01, -1.6D+00,  5.6D-03, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.140135  6 Cl px                35     -1.056568  6 Cl px         
-     7     -0.482637  1 C  px                27     -0.331131  6 Cl px         
-    33     -0.296639  6 Cl pz                37      0.274959  6 Cl pz         
-    23     -0.246199  5 H  s                 24     -0.172892  5 H  s          
-    21      0.154482  4 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.477468D-01
-              MO Center=  1.9D-02,  9.8D-01,  5.3D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.354509  1 C  px                 3     -0.729482  1 C  px         
-    23      0.520512  5 H  s                 31      0.384952  6 Cl px         
-    35     -0.379560  6 Cl px                21     -0.346844  4 H  s          
-     9     -0.241246  1 C  pz                19     -0.189809  3 H  s          
-     8      0.183192  1 C  py                16     -0.153164  2 F  px         
-
- Vector   28  Occ=0.000000D+00  E= 9.517081D-01
-              MO Center= -2.2D-01,  9.2D-01, -3.8D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.368924  1 C  pz                 5     -0.731157  1 C  pz         
-    19     -0.502358  3 H  s                 21      0.409543  4 H  s          
-    33      0.397409  6 Cl pz                37     -0.392372  6 Cl pz         
-     7      0.235213  1 C  px                18     -0.154456  2 F  pz         
-
-
- center of mass
- --------------
- x =   0.00317143 y =  -0.05165896 z =  -0.00173873
-
- moments of inertia (a.u.)
- ------------------
-        1028.562172362122         128.855768453223          -0.098106439284
-         128.855768453223          27.563380067613           0.534892211585
-          -0.098106439284           0.534892211585        1044.912908486323
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.20   1.99  0.38  1.55  1.02  1.26
-    2 F    9     9.45   1.98  0.44  2.46  1.55  3.02
-    3 H    1     0.79   0.49  0.30
-    4 H    1     0.79   0.49  0.30
-    5 H    1     0.78   0.49  0.29
-    6 Cl  17    17.99   2.00  1.96  5.91  1.04  2.93  1.00  3.15
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.294982      0.000000     -0.000000
-     1   0 1 0      2.564167      0.000000     -0.000000
-     1   0 0 1      0.024944      0.000000     -0.000000
-
-     2   2 0 0    -20.488414      0.000000     13.372170
-     2   1 1 0      2.845397      0.000000    -61.907807
-     2   1 0 1     -0.000706      0.000000      0.030250
-     2   0 2 0    -42.149633      0.000000    496.699604
-     2   0 1 1      0.059607      0.000000     -0.096830
-     2   0 0 2    -20.126233      0.000000      5.556443
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.245602   2.299845   0.021575    0.058344   0.056365  -0.009458
-   2 F      -0.659846   4.953599  -0.019170   -0.000285   0.000082   0.000194
-   3 H       0.811911   1.822791   1.691846    0.000119   0.000042  -0.000223
-   4 H       0.797577   1.764276  -1.638828   -0.057729  -0.059325   0.009302
-   5 H      -2.043317   1.352507   0.045414    0.000088   0.000155   0.000184
-   6 Cl      0.461533  -3.724767  -0.003256   -0.000538   0.002681   0.000001
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.41   |
-                 ----------------------------------------
-string: finished bead   1 energy=       -595.762643
- string: running bead                     2
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.21958241    2.26712572    0.06320292     2.000
-     2   -0.38220986    5.01192183    0.48404769     1.720
-     3    0.81159562    1.82304300    1.69159530     1.300
-     4    0.79552793    1.76049726   -1.64235151     1.300
-     5   -2.04810390    1.34679637    0.03707555     1.300
-     6    0.52800598   -3.45190451    0.14854979     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   174 )     174
-    2 (     23,   366 )     366
-    3 (      9,   132 )     132
-    4 (     10,   143 )     143
-    5 (     14,   133 )     133
-    6 (     28,   510 )     510
- number of -cosmo- surface points =      104
- molecular surface =     90.548 angstrom**2
- molecular volume  =     55.923 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     182.9s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     182.9s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 104
-rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 104
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.808D+04 #integrals = 1.677D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7538756689  5.16D-02  2.13D-02    179.5
-                 2     -595.7542176794  1.20D-03  3.80D-04    179.5
-                 3     -595.7542173979  8.08D-05  3.17D-05    179.6
-                 4     -595.7542174802  8.44D-06  3.36D-06    179.7
-                 5     -595.7542174226  6.49D-07  2.24D-07    179.8
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7542174226
- (electrostatic) solvation energy =       595.7542174226 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.754217422609
-      One-electron energy =  -1001.659373327611
-      Two-electron energy =    318.306511974991
- Nuclear repulsion energy =     81.068976060919
-             COSMO energy =      6.529667869091
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9728
-    2  -26.0990
-    3  -11.2224
-    4  -10.3617
-    5   -7.8246
-    6   -7.8246
-    7   -7.8245
-    8   -1.5159
-    9   -0.9487
-   10   -0.9270
-   11   -0.6555
-   12   -0.6421
-   13   -0.6023
-   14   -0.5086
-   15   -0.5083
-   16   -0.3630
-   17   -0.3628
-   18   -0.3596
-   19    0.3001
-   20    0.3282
-   21    0.3638
-   22    0.3807
-   23    0.7403
-   24    0.8681
-   25    0.8700
-   26    0.8762
-   27    0.9488
-   28    0.9586
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    9  Occ=2.000000D+00  E=-9.486777D-01
-              MO Center=  1.5D-01, -8.1D-01,  7.4D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.453422  6 Cl s                 30      0.450715  6 Cl s          
-    26     -0.376822  6 Cl s                  6      0.324888  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.269671D-01
-              MO Center=  2.8D-02,  2.1D-01,  7.5D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.478901  1 C  s                 34     -0.337941  6 Cl s          
-    30     -0.322410  6 Cl s                 26      0.272729  6 Cl s          
-    15     -0.220254  2 F  s                  2      0.174816  1 C  s          
-     1     -0.165217  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.554512D-01
-              MO Center= -1.4D-01,  1.8D+00,  1.6D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.306569  2 F  pz                14      0.284311  2 F  pz         
-     5      0.243537  1 C  pz                 9      0.215234  1 C  pz         
-    16      0.204119  2 F  px                12      0.188540  2 F  px         
-    19      0.153749  3 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.420950D-01
-              MO Center= -1.9D-01,  1.9D+00,  8.3D-02, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.352119  2 F  px                12      0.325587  2 F  px         
-     7      0.230838  1 C  px                 3      0.226050  1 C  px         
-    18     -0.210186  2 F  pz                14     -0.194314  2 F  pz         
-
- Vector   13  Occ=2.000000D+00  E=-6.023462D-01
-              MO Center= -1.6D-01,  2.2D+00,  2.1D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.458246  2 F  py                13      0.385147  2 F  py         
-     4     -0.256720  1 C  py                18      0.197434  2 F  pz         
-    14      0.171550  2 F  pz                 8     -0.156990  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-5.086212D-01
-              MO Center= -1.9D-01,  1.8D+00,  2.7D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.393985  2 F  px                12      0.332726  2 F  px         
-     3     -0.255397  1 C  px                18      0.227545  2 F  pz         
-    19     -0.199812  3 H  s                 14      0.193119  2 F  pz         
-    24      0.191291  5 H  s                 20     -0.178223  3 H  s          
-    23      0.175471  5 H  s                  5     -0.151091  1 C  pz         
-
- Vector   15  Occ=2.000000D+00  E=-5.083196D-01
-              MO Center= -9.0D-02,  1.7D+00, -4.1D-03, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.375406  2 F  pz                14      0.317226  2 F  pz         
-     5     -0.251505  1 C  pz                22      0.236366  4 H  s          
-    16     -0.220658  2 F  px                21      0.216246  4 H  s          
-    12     -0.185877  2 F  px                 3      0.152052  1 C  px         
-
- Vector   16  Occ=2.000000D+00  E=-3.629624D-01
-              MO Center=  2.8D-01, -1.8D+00,  7.9D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.573793  6 Cl pz                33      0.543342  6 Cl pz         
-    29     -0.260059  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.627741D-01
-              MO Center=  2.8D-01, -1.8D+00,  7.8D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.573144  6 Cl px                31      0.543084  6 Cl px         
-    27     -0.259896  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.595958D-01
-              MO Center=  2.7D-01, -1.8D+00,  8.1D-02, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.575144  6 Cl py                32      0.551795  6 Cl py         
-    28     -0.263321  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 3.001003D-01
-              MO Center= -2.6D-02,  1.1D+00,  1.7D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.562747  1 C  s                 20     -1.163982  3 H  s          
-     8     -0.951039  1 C  py                24     -0.774407  5 H  s          
-    22     -0.768222  4 H  s                 15      0.357765  2 F  s          
-     4     -0.264975  1 C  py                17     -0.250506  2 F  py         
-     7      0.225757  1 C  px                 9      0.150152  1 C  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.282073D-01
-              MO Center= -2.6D-01,  1.0D+00, -3.4D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.556796  1 C  s                 22     -1.079354  4 H  s          
-    24     -1.004267  5 H  s                  9     -0.577503  1 C  pz         
-    15     -0.381742  2 F  s                 17      0.362447  2 F  py         
-     7     -0.335543  1 C  px                 8      0.236819  1 C  py         
-    30      0.198573  6 Cl s                 13      0.197251  2 F  py         
-
- Vector   21  Occ=0.000000D+00  E= 3.638187D-01
-              MO Center= -3.5D-01,  8.3D-01, -3.6D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.508770  5 H  s                 22      1.440125  4 H  s          
-     7     -1.193007  1 C  px                 9      0.661826  1 C  pz         
-     3     -0.280093  1 C  px                 8     -0.168488  1 C  py         
-     5      0.156532  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.807241D-01
-              MO Center=  2.9D-01,  1.0D+00,  6.7D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.828122  3 H  s                  9     -1.141460  1 C  pz         
-     6     -0.737208  1 C  s                  7     -0.584510  1 C  px         
-    22     -0.582018  4 H  s                 24     -0.540522  5 H  s          
-     8     -0.464919  1 C  py                15      0.375705  2 F  s          
-    17     -0.312224  2 F  py                 5     -0.236616  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.403062D-01
-              MO Center=  2.6D-01, -1.7D+00,  7.2D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.742796  6 Cl s                 34     -1.603304  6 Cl s          
-    26     -0.417048  6 Cl s                  6     -0.386529  1 C  s          
-     4     -0.273265  1 C  py                 8      0.185085  1 C  py         
-    20      0.176084  3 H  s                 32     -0.160689  6 Cl py         
-    36      0.151822  6 Cl py         
-
- Vector   24  Occ=0.000000D+00  E= 8.680700D-01
-              MO Center=  2.0D-01, -1.4D+00,  8.9D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.125658  6 Cl pz                37     -1.040321  6 Cl pz         
-     9     -0.564562  1 C  pz                29     -0.327172  6 Cl pz         
-    21     -0.262274  4 H  s                 31     -0.252926  6 Cl px         
-    35      0.234243  6 Cl px                 5      0.183410  1 C  pz         
-    22     -0.170833  4 H  s                 19      0.169980  3 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.699903D-01
-              MO Center=  2.5D-01, -1.5D+00,  5.6D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.132435  6 Cl px                35     -1.048297  6 Cl px         
-     7     -0.527194  1 C  px                27     -0.328991  6 Cl px         
-    33      0.260201  6 Cl pz                23     -0.248402  5 H  s          
-    37     -0.241064  6 Cl pz                24     -0.175552  5 H  s          
-     9     -0.174522  1 C  pz                19      0.171761  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 8.762000D-01
-              MO Center=  1.8D-01, -1.0D+00,  6.2D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.031536  6 Cl py                36     -0.919665  6 Cl py         
-     4     -0.502285  1 C  py                 8      0.411689  1 C  py         
-     6     -0.327666  1 C  s                 28     -0.301993  6 Cl py         
-    20      0.162888  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.488392D-01
-              MO Center= -1.4D-01,  8.6D-01, -1.0D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.182911  1 C  pz                 7      0.769701  1 C  px         
-     5     -0.614218  1 C  pz                19     -0.504598  3 H  s          
-     3     -0.413873  1 C  px                33      0.379531  6 Cl pz         
-    37     -0.378090  6 Cl pz                23      0.289299  5 H  s          
-    21      0.238646  4 H  s                 31      0.231896  6 Cl px         
-
- Vector   28  Occ=0.000000D+00  E= 9.586375D-01
-              MO Center= -3.9D-02,  9.3D-01,  1.4D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.108080  1 C  px                 9     -0.738080  1 C  pz         
-     3     -0.613117  1 C  px                21     -0.479543  4 H  s          
-    23      0.448504  5 H  s                  5      0.405758  1 C  pz         
-    35     -0.345768  6 Cl px                31      0.343245  6 Cl px         
-    37      0.237653  6 Cl pz                33     -0.236425  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.11773998 y =   0.09687954 z =   0.22084384
-
- moments of inertia (a.u.)
- ------------------
-         970.745825489472         106.766719519331           2.742164977976
-         106.766719519331          25.185598478185         -28.646696562032
-           2.742164977976         -28.646696562032         980.911742042422
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.22   1.99  0.38  1.53  1.03  1.28
-    2 F    9     9.46   1.98  0.44  2.45  1.55  3.03
-    3 H    1     0.77   0.51  0.26
-    4 H    1     0.79   0.48  0.30
-    5 H    1     0.78   0.48  0.30
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.14
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.442793      0.000000      3.777738
-     1   0 1 0      2.194848      0.000000      4.958011
-     1   0 0 1     -0.317596      0.000000      7.347312
-
-     2   2 0 0    -20.429499      0.000000     11.829775
-     2   1 1 0      2.549224      0.000000    -51.090305
-     2   1 0 1      0.023059      0.000000     -0.424521
-     2   0 2 0    -40.973111      0.000000    467.716055
-     2   0 1 1     -0.346855      0.000000     14.218991
-     2   0 0 2    -20.165639      0.000000      8.068015
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.219582   2.267126   0.063203    0.001796  -0.026196  -0.004192
-   2 F      -0.382210   5.011922   0.484048    0.010747   0.020019   0.023402
-   3 H       0.811596   1.823043   1.691595   -0.011292   0.025083  -0.012966
-   4 H       0.795528   1.760497  -1.642352    0.000856  -0.012970  -0.004165
-   5 H      -2.048104   1.346796   0.037076   -0.001497  -0.012233  -0.002500
-   6 Cl      0.528006  -3.451905   0.148550   -0.000610   0.006297   0.000419
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
-                 ----------------------------------------
-string: finished bead   2 energy=       -595.754217
- string: running bead                     3
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.18201803    2.16315458    0.08605034     2.000
-     2   -0.05980419    5.06327220    1.05322312     1.720
-     3    0.81174003    1.82993578    1.69326964     1.300
-     4    0.79668610    1.74774556   -1.66323673     1.300
-     5   -2.06540078    1.33459736    0.02472601     1.300
-     6    0.54098190   -3.22482019    0.18958250     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   173 )     173
-    2 (     24,   378 )     378
-    3 (      9,   114 )     114
-    4 (      9,   143 )     143
-    5 (     14,   137 )     137
-    6 (     28,   501 )     501
- number of -cosmo- surface points =      102
- molecular surface =     89.959 angstrom**2
- molecular volume  =     55.562 angstrom**3
- G(cav/disp)       =      1.310 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     183.9s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     183.9s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 104 long, buffer is 102
-rtdb_seq_get: "cosmo:qrawe" is 104 long, buffer is 102
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.908D+04 #integrals = 1.708D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7168184496  1.30D-01  7.85D-02    180.4
-                 2     -595.7191921650  8.62D-03  3.05D-03    180.5
-                 3     -595.7192007938  2.90D-04  1.15D-04    180.5
-                 4     -595.7192006603  4.77D-05  1.75D-05    180.6
-                 5     -595.7192006115  3.98D-06  1.17D-06    180.7
-                 6     -595.7192007391  5.62D-07  2.23D-07    180.8
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7192007391
- (electrostatic) solvation energy =       595.7192007391 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.719200739130
-      One-electron energy =  -1001.836232776078
-      Two-electron energy =    318.552993934384
- Nuclear repulsion energy =     81.007927957879
-             COSMO energy =      6.556110144684
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9743
-    2  -26.0676
-    3  -11.2291
-    4  -10.3632
-    5   -7.8261
-    6   -7.8260
-    7   -7.8260
-    8   -1.4633
-    9   -0.9557
-   10   -0.9262
-   11   -0.6454
-   12   -0.6119
-   13   -0.5499
-   14   -0.5124
-   15   -0.5004
-   16   -0.3644
-   17   -0.3641
-   18   -0.3592
-   19    0.2478
-   20    0.3092
-   21    0.3583
-   22    0.3794
-   23    0.7396
-   24    0.8642
-   25    0.8659
-   26    0.8951
-   27    0.9447
-   28    0.9569
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.463349D+00
-              MO Center= -3.3D-02,  2.6D+00,  5.3D-01, r^2= 4.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.788185  2 F  s                 10     -0.248105  2 F  s          
-    11      0.236972  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.557027D-01
-              MO Center=  1.4D-01, -5.4D-01,  9.6D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.424087  6 Cl s                 34      0.421710  6 Cl s          
-     6      0.365063  1 C  s                 26     -0.353549  6 Cl s          
-
- Vector   10  Occ=2.000000D+00  E=-9.261716D-01
-              MO Center=  8.3D-02, -3.0D-02,  1.0D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.462521  1 C  s                 34     -0.377556  6 Cl s          
-    30     -0.356369  6 Cl s                 26      0.302298  6 Cl s          
-    15     -0.174999  2 F  s                  2      0.169494  1 C  s          
-     1     -0.159207  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.454148D-01
-              MO Center= -4.2D-02,  1.5D+00,  2.2D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.293984  1 C  pz                 9      0.223813  1 C  pz         
-    17     -0.217252  2 F  py                19      0.195069  3 H  s          
-    13     -0.192805  2 F  py                18      0.173898  2 F  pz         
-    14      0.162103  2 F  pz                 3      0.156190  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.118896D-01
-              MO Center= -1.4D-01,  1.6D+00,  1.2D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.297056  2 F  px                12      0.271660  2 F  px         
-     3      0.269815  1 C  px                 7      0.258135  1 C  px         
-    23     -0.167954  5 H  s                 21      0.163821  4 H  s          
-    18     -0.162721  2 F  pz                 5     -0.151032  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-5.498877D-01
-              MO Center= -3.5D-02,  2.3D+00,  4.5D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.404244  2 F  pz                14      0.346825  2 F  pz         
-    17      0.288919  2 F  py                13      0.240416  2 F  py         
-     4     -0.200179  1 C  py                16      0.179764  2 F  px         
-     8     -0.177825  1 C  py                12      0.155205  2 F  px         
-
- Vector   14  Occ=2.000000D+00  E=-5.124046D-01
-              MO Center= -1.1D-01,  2.0D+00,  2.6D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.432484  2 F  px                12      0.369060  2 F  px         
-    18     -0.252230  2 F  pz                14     -0.215367  2 F  pz         
-     3     -0.214116  1 C  px                22     -0.186383  4 H  s          
-    24      0.186788  5 H  s                 23      0.164767  5 H  s          
-    21     -0.162846  4 H  s          
-
- Vector   15  Occ=2.000000D+00  E=-5.004416D-01
-              MO Center=  1.6D-02,  2.0D+00,  4.7D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.369199  2 F  py                13      0.307683  2 F  py         
-    18     -0.273055  2 F  pz                14     -0.235071  2 F  pz         
-    16     -0.223822  2 F  px                 5      0.203218  1 C  pz         
-    19      0.197591  3 H  s                 12     -0.191019  2 F  px         
-
- Vector   16  Occ=2.000000D+00  E=-3.644360D-01
-              MO Center=  2.9D-01, -1.7D+00,  1.0D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.533411  6 Cl pz                33      0.505709  6 Cl pz         
-    29     -0.241983  6 Cl pz                35      0.225534  6 Cl px         
-    31      0.213827  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.640951D-01
-              MO Center=  2.8D-01, -1.7D+00,  1.0D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.535493  6 Cl px                31      0.508062  6 Cl px         
-    27     -0.243056  6 Cl px                37     -0.221479  6 Cl pz         
-    33     -0.210103  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.591884D-01
-              MO Center=  2.8D-01, -1.6D+00,  1.1D-01, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.573022  6 Cl py                32      0.546055  6 Cl py         
-    28     -0.260760  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 2.478418D-01
-              MO Center= -1.0D-01,  1.5D+00,  1.1D-01, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.757721  1 C  py                20      0.506963  3 H  s          
-    17      0.413916  2 F  py                15     -0.405043  2 F  s          
-     4      0.375195  1 C  py                 9     -0.246267  1 C  pz         
-    13      0.247338  2 F  py                 7     -0.240881  1 C  px         
-    18      0.188584  2 F  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.091785D-01
-              MO Center= -2.2D-01,  7.9D-01, -2.1D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.218678  1 C  s                 24     -1.244911  5 H  s          
-    22     -1.227304  4 H  s                 20     -0.817758  3 H  s          
-     8     -0.480334  1 C  py                 9     -0.228914  1 C  pz         
-     1     -0.161050  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.583221D-01
-              MO Center= -3.2D-01,  8.3D-01, -3.9D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.471685  5 H  s                 22      1.452273  4 H  s          
-     7     -1.191790  1 C  px                 9      0.636626  1 C  pz         
-     3     -0.278801  1 C  px                 8     -0.162015  1 C  py         
-     5      0.151933  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.793917D-01
-              MO Center=  3.5D-01,  9.5D-01,  7.0D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.089076  3 H  s                  9     -1.337568  1 C  pz         
-    22     -0.739371  4 H  s                  7     -0.681281  1 C  px         
-     6     -0.665698  1 C  s                 24     -0.606594  5 H  s          
-     8     -0.253138  1 C  py                 5     -0.248694  1 C  pz         
-    15      0.199247  2 F  s                 17     -0.191239  2 F  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.395714D-01
-              MO Center=  2.8D-01, -1.7D+00,  9.5D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.746736  6 Cl s                 34     -1.600272  6 Cl s          
-    26     -0.419390  6 Cl s                  6     -0.347131  1 C  s          
-     4     -0.244980  1 C  py                32     -0.194758  6 Cl py         
-    36      0.193063  6 Cl py                 8      0.183608  1 C  py         
-    20      0.160649  3 H  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.642390D-01
-              MO Center=  1.8D-01, -1.2D+00,  1.0D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.042724  6 Cl pz                37     -0.958592  6 Cl pz         
-     9     -0.654088  1 C  pz                31     -0.433584  6 Cl px         
-    35      0.398129  6 Cl px                29     -0.303459  6 Cl pz         
-    21     -0.289557  4 H  s                  5      0.227564  1 C  pz         
-    22     -0.191711  4 H  s                 20      0.187363  3 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.659340D-01
-              MO Center=  2.3D-01, -1.2D+00,  4.4D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.034682  6 Cl px                35     -0.953010  6 Cl px         
-     7     -0.609654  1 C  px                33      0.415870  6 Cl pz         
-    37     -0.383358  6 Cl pz                 9     -0.360809  1 C  pz         
-    27     -0.300969  6 Cl px                23     -0.260783  5 H  s          
-    20      0.247626  3 H  s                 19      0.230554  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 8.950753D-01
-              MO Center=  2.1D-01, -1.1D+00,  9.2D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.078048  6 Cl py                36     -0.965980  6 Cl py         
-     4     -0.417636  1 C  py                 8      0.314550  1 C  py         
-    28     -0.314672  6 Cl py                 6     -0.301652  1 C  s          
-    31     -0.211864  6 Cl px                35      0.193542  6 Cl px         
-    19      0.168753  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.447446D-01
-              MO Center= -1.1D-01,  6.2D-01, -9.1D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.214422  1 C  pz                 7      0.732567  1 C  px         
-     5     -0.604058  1 C  pz                37     -0.468269  6 Cl pz         
-    33      0.464931  6 Cl pz                19     -0.448208  3 H  s          
-     3     -0.388894  1 C  px                23      0.276236  5 H  s          
-    21      0.256231  4 H  s                 35     -0.255609  6 Cl px         
-
- Vector   28  Occ=0.000000D+00  E= 9.569156D-01
-              MO Center=  4.3D-03,  7.6D-01,  1.4D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.071833  1 C  px                 9     -0.672097  1 C  pz         
-     3     -0.611205  1 C  px                21     -0.460164  4 H  s          
-    23      0.443265  5 H  s                 35     -0.430350  6 Cl px         
-    31      0.420209  6 Cl px                 5      0.375846  1 C  pz         
-    37      0.272419  6 Cl pz                33     -0.266853  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.21939999 y =   0.20777270 z =   0.40189210
-
- moments of inertia (a.u.)
- ------------------
-         929.090372606482          74.505847333611           3.883108480404
-          74.505847333611          29.936839307091         -76.634153428593
-           3.883108480404         -76.634153428593         925.116734754793
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.28   1.99  0.39  1.50  1.07  1.33
-    2 F    9     9.47   1.98  0.44  2.43  1.55  3.06
-    3 H    1     0.74   0.52  0.22
-    4 H    1     0.77   0.48  0.29
-    5 H    1     0.77   0.47  0.29
-    6 Cl  17    17.97   2.00  1.96  5.91  1.04  2.94  1.00  3.13
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.575237      0.000000      7.109372
-     1   0 1 0      1.729253      0.000000      8.638713
-     1   0 0 1     -0.634589      0.000000     13.272971
-
-     2   2 0 0    -20.267409      0.000000     10.765727
-     2   1 1 0      1.925111      0.000000    -34.623964
-     2   1 0 1     -0.028107      0.000000      1.081019
-     2   0 2 0    -40.953975      0.000000    443.781293
-     2   0 1 1     -1.587209      0.000000     38.943018
-     2   0 0 2    -20.401200      0.000000     16.273074
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.182018   2.163155   0.086050    0.009882  -0.053608  -0.005526
-   2 F      -0.059804   5.063272   1.053223    0.021161   0.038695   0.046918
-   3 H       0.811740   1.829936   1.693270   -0.024563   0.045865  -0.029843
-   4 H       0.796686   1.747746  -1.663237   -0.000890  -0.020396  -0.006360
-   5 H      -2.065401   1.334597   0.024726   -0.004773  -0.021219  -0.006259
-   6 Cl      0.540982  -3.224820   0.189582   -0.000818   0.010663   0.001071
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
-                 ----------------------------------------
-string: finished bead   3 energy=       -595.719201
- string: running bead                     4
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.16546305    1.96580723    0.07921770     2.000
-     2    0.23983429    5.11719611    1.57460382     1.720
-     3    0.80704969    1.89543930    1.69956647     1.300
-     4    0.80836021    1.73511021   -1.68614423     1.300
-     5   -2.08771174    1.31954034    0.02092862     1.300
-     6    0.53490238   -3.06014558    0.20626851     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   174 )     174
-    2 (     24,   397 )     397
-    3 (      8,   100 )     100
-    4 (     10,   148 )     148
-    5 (     14,   138 )     138
-    6 (     28,   491 )     491
- number of -cosmo- surface points =      103
- molecular surface =     90.051 angstrom**2
- molecular volume  =     55.568 angstrom**3
- G(cav/disp)       =      1.310 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     184.9s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     184.9s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.919D+04 #integrals = 1.720D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6634223923  1.79D-01  1.12D-01    181.4
-                 2     -595.6685003384  7.79D-02  3.11D-02    181.5
-                 3     -595.6687119733  5.67D-03  3.50D-03    181.5
-                 4     -595.6687186822  1.54D-04  7.24D-05    181.6
-                 5     -595.6687190958  2.01D-05  8.38D-06    181.7
-                 6     -595.6687189767  2.53D-06  1.06D-06    181.7
-                 7     -595.6687191552  9.43D-07  5.25D-07    181.8
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6687191552
- (electrostatic) solvation energy =       595.6687191552 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.668719155188
-      One-electron energy =  -1000.763830288668
-      Two-electron energy =    318.211738249884
- Nuclear repulsion energy =     80.345022220245
-             COSMO energy =      6.538350663351
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9818
-    2  -26.0009
-    3  -11.2436
-    4  -10.3708
-    5   -7.8337
-    6   -7.8334
-    7   -7.8334
-    8   -1.3920
-    9   -0.9702
-   10   -0.9291
-   11   -0.6457
-   12   -0.6070
-   13   -0.4860
-   14   -0.4858
-   15   -0.4579
-   16   -0.3702
-   17   -0.3698
-   18   -0.3590
-   19    0.1683
-   20    0.3048
-   21    0.3534
-   22    0.3795
-   23    0.7402
-   24    0.8510
-   25    0.8546
-   26    0.9174
-   27    0.9418
-   28    0.9465
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.391960D+00
-              MO Center=  1.2D-01,  2.7D+00,  8.1D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.802662  2 F  s                 10     -0.250637  2 F  s          
-    11      0.237543  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.702161D-01
-              MO Center=  1.2D-01, -3.7D-01,  9.0D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.403147  6 Cl s                  6      0.395190  1 C  s          
-    34      0.389740  6 Cl s                 26     -0.333597  6 Cl s          
-     2      0.153968  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.290678D-01
-              MO Center=  1.0D-01, -2.3D-01,  9.6D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.444157  1 C  s                 34     -0.409450  6 Cl s          
-    30     -0.381737  6 Cl s                 26      0.324652  6 Cl s          
-     2      0.170721  1 C  s                  1     -0.155170  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.456906D-01
-              MO Center= -2.9D-03,  1.2D+00,  2.4D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.333740  1 C  pz                 9      0.238026  1 C  pz         
-    19      0.239088  3 H  s                  3      0.195526  1 C  px         
-    17     -0.176584  2 F  py                13     -0.157397  2 F  py         
-
- Vector   12  Occ=2.000000D+00  E=-6.070012D-01
-              MO Center= -1.7D-01,  1.0D+00, -1.1D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.333506  1 C  px                 7      0.263790  1 C  px         
-    21      0.221645  4 H  s                 23     -0.219245  5 H  s          
-     5     -0.200331  1 C  pz                 9     -0.158343  1 C  pz         
-    22      0.158821  4 H  s                 24     -0.157438  5 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.860368D-01
-              MO Center=  1.1D-01,  2.5D+00,  7.6D-01, r^2= 9.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.516731  2 F  pz                14      0.438206  2 F  pz         
-    16      0.267182  2 F  px                12      0.226718  2 F  px         
-     6     -0.155778  1 C  s          
-
- Vector   14  Occ=2.000000D+00  E=-4.857515D-01
-              MO Center=  9.9D-02,  2.6D+00,  7.6D-01, r^2= 8.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.537543  2 F  px                12      0.455674  2 F  px         
-    18     -0.270303  2 F  pz                14     -0.229043  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.579201D-01
-              MO Center=  1.1D-01,  1.9D+00,  6.0D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.497603  2 F  py                13      0.414088  2 F  py         
-     8     -0.209709  1 C  py                32      0.161329  6 Cl py         
-     4     -0.156787  1 C  py         
-
- Vector   16  Occ=2.000000D+00  E=-3.702337D-01
-              MO Center=  2.8D-01, -1.6D+00,  1.1D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.525500  6 Cl pz                33      0.502498  6 Cl pz         
-    29     -0.239987  6 Cl pz                35      0.238727  6 Cl px         
-    31      0.228127  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.698309D-01
-              MO Center=  2.8D-01, -1.6D+00,  1.1D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.526997  6 Cl px                31      0.504400  6 Cl px         
-    27     -0.240826  6 Cl px                37     -0.234148  6 Cl pz         
-    33     -0.224080  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.590486D-01
-              MO Center=  2.7D-01, -1.1D+00,  2.0D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.555109  6 Cl py                32      0.519465  6 Cl py         
-    28     -0.248511  6 Cl py                17     -0.201250  2 F  py         
-    13     -0.160140  2 F  py         
-
- Vector   19  Occ=0.000000D+00  E= 1.682785D-01
-              MO Center= -7.1D-02,  1.3D+00,  1.4D-01, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.678045  1 C  py                 4      0.419396  1 C  py         
-    17      0.322333  2 F  py                15     -0.250414  2 F  s          
-    13      0.210731  2 F  py                18      0.209040  2 F  pz         
-     6      0.180920  1 C  s                 36      0.166632  6 Cl py         
-
- Vector   20  Occ=0.000000D+00  E= 3.048486D-01
-              MO Center= -2.5D-01,  8.0D-01, -2.8D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.189395  1 C  s                 24     -1.271675  5 H  s          
-    22     -1.263086  4 H  s                 20     -0.683368  3 H  s          
-     8     -0.371346  1 C  py                 9     -0.306745  1 C  pz         
-     1     -0.156060  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.534472D-01
-              MO Center= -3.2D-01,  8.1D-01, -4.3D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.516963  4 H  s                 24     -1.498139  5 H  s          
-     7     -1.190972  1 C  px                 9      0.720654  1 C  pz         
-     3     -0.266534  1 C  px                 8     -0.166479  1 C  py         
-     5      0.160767  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.795180D-01
-              MO Center=  3.7D-01,  9.6D-01,  8.1D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.279341  3 H  s                  9     -1.356464  1 C  pz         
-     7     -0.798746  1 C  px                 6     -0.747658  1 C  s          
-    24     -0.665427  5 H  s                 22     -0.630979  4 H  s          
-     5     -0.221528  1 C  pz                 8     -0.154313  1 C  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.401787D-01
-              MO Center=  3.0D-01, -1.7D+00,  1.2D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.751916  6 Cl s                 34     -1.605212  6 Cl s          
-    26     -0.420075  6 Cl s                  6     -0.308600  1 C  s          
-    32     -0.257132  6 Cl py                36      0.249488  6 Cl py         
-     4     -0.193150  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.509932D-01
-              MO Center=  1.1D-01, -9.0D-01,  3.5D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.033706  6 Cl pz                37     -0.935162  6 Cl pz         
-     9     -0.860071  1 C  pz                 5      0.320766  1 C  pz         
-    19      0.308723  3 H  s                 20      0.306781  3 H  s          
-    29     -0.301860  6 Cl pz                 7     -0.256827  1 C  px         
-    21     -0.236526  4 H  s                 31      0.217631  6 Cl px         
-
- Vector   25  Occ=0.000000D+00  E= 8.545939D-01
-              MO Center=  2.4D-01, -9.7D-01,  1.0D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.044417  6 Cl px                35     -0.949043  6 Cl px         
-     7     -0.712302  1 C  px                23     -0.306994  5 H  s          
-    27     -0.304644  6 Cl px                 3      0.291596  1 C  px         
-    33     -0.247892  6 Cl pz                37      0.225348  6 Cl pz         
-    21      0.218875  4 H  s                 24     -0.205852  5 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 9.173652D-01
-              MO Center=  2.2D-01, -1.1D+00,  1.0D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.116707  6 Cl py                36     -1.043755  6 Cl py         
-    28     -0.322631  6 Cl py                 6     -0.265493  1 C  s          
-     4     -0.256549  1 C  py                31     -0.243316  6 Cl px         
-    19      0.235662  3 H  s                 35      0.232041  6 Cl px         
-    30      0.190546  6 Cl s                 21      0.178879  4 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.417762D-01
-              MO Center= -4.4D-02,  3.2D-01, -1.2D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.040922  1 C  pz                 7      0.878407  1 C  px         
-     5     -0.505897  1 C  pz                37     -0.498415  6 Cl pz         
-    33      0.484447  6 Cl pz                 3     -0.461877  1 C  px         
-    35     -0.380432  6 Cl px                31      0.370558  6 Cl px         
-    19     -0.364451  3 H  s                 23      0.349645  5 H  s          
-
- Vector   28  Occ=0.000000D+00  E= 9.464600D-01
-              MO Center=  9.0D-03,  4.7D-01,  1.7D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.939955  1 C  px                 9     -0.834551  1 C  pz         
-     3     -0.519802  1 C  px                35     -0.480897  6 Cl px         
-    21     -0.465127  4 H  s                 31      0.461175  6 Cl px         
-     5      0.447050  1 C  pz                37      0.418673  6 Cl pz         
-    33     -0.403784  6 Cl pz                23      0.367075  5 H  s          
-
-
- center of mass
- --------------
- x =   0.30148740 y =   0.27231599 z =   0.55243886
-
- moments of inertia (a.u.)
- ------------------
-         908.007311342786          43.311914355353           0.650405086727
-          43.311914355353          44.252407283684        -122.823759551970
-           0.650405086727        -122.823759551970         885.481670565276
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.34   1.99  0.42  1.46  1.10  1.38
-    2 F    9     9.55   1.98  0.44  2.43  1.56  3.13
-    3 H    1     0.70   0.51  0.19
-    4 H    1     0.74   0.48  0.26
-    5 H    1     0.74   0.48  0.26
-    6 Cl  17    17.94   2.00  1.96  5.91  1.05  2.94  0.99  3.10
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.729214      0.000000      9.786769
-     1   0 1 0      1.001406      0.000000     10.777223
-     1   0 0 1     -1.056638      0.000000     18.187656
-
-     2   2 0 0    -20.008035      0.000000     11.209318
-     2   1 1 0      0.998981      0.000000    -18.555556
-     2   1 0 1     -0.284723      0.000000      5.160750
-     2   0 2 0    -42.670040      0.000000    426.398483
-     2   0 1 1     -3.653084      0.000000     63.045166
-     2   0 0 2    -21.023370      0.000000     28.807388
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.165463   1.965807   0.079218    0.007918  -0.042209   0.003444
-   2 F       0.239834   5.117196   1.574604    0.022811   0.028930   0.046211
-   3 H       0.807050   1.895439   1.699566   -0.029731   0.039955  -0.041072
-   4 H       0.808360   1.735110  -1.686144   -0.002252  -0.019469  -0.003533
-   5 H      -2.087712   1.319540   0.020929    0.001863  -0.018658  -0.006808
-   6 Cl      0.534902  -3.060146   0.206269   -0.000608   0.011451   0.001757
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
-string: finished bead   4 energy=       -595.668719
- string: running bead                     5
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.13954927    1.74171119    0.07049581     2.000
-     2    0.52508454    5.14547399    2.06563732     1.720
-     3    0.79154190    2.00412299    1.70113775     1.300
-     4    0.81594686    1.72791162   -1.69843915     1.300
-     5   -2.10108943    1.31249027    0.01985656     1.300
-     6    0.53375822   -2.90806821    0.22412522     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   177 )     177
-    2 (     24,   418 )     418
-    3 (      8,    71 )      71
-    4 (     12,   156 )     156
-    5 (     14,   142 )     142
-    6 (     28,   486 )     486
- number of -cosmo- surface points =      106
- molecular surface =     90.530 angstrom**2
- molecular volume  =     55.898 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     186.0s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     186.0s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.901D+04 #integrals = 1.722D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6278294388  2.17D-01  1.38D-01    182.4
-                 2     -595.6361991026  1.03D-01  5.19D-02    182.5
-                 3     -595.6366393851  9.22D-03  6.45D-03    182.6
-                 4     -595.6366688709  4.76D-04  3.45D-04    182.7
-                 5     -595.6366693748  8.23D-05  5.78D-05    182.7
-                 6     -595.6366692988  1.42D-05  8.98D-06    182.8
-                 7     -595.6366693192  2.22D-06  1.15D-06    182.9
-                 8     -595.6366694040  1.23D-06  4.12D-07    183.0
-                 9     -595.6366693860  4.20D-07  2.65D-07    183.0
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6366693860
- (electrostatic) solvation energy =       595.6366693860 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.636669386000
-      One-electron energy =  -1000.612711539925
-      Two-electron energy =    318.285209022690
- Nuclear repulsion energy =     80.211851393194
-             COSMO energy =      6.478981738041
-
-        Time for solution =      0.7s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0027
-    2  -25.9086
-    3  -11.2527
-    4  -10.3918
-    5   -7.8550
-    6   -7.8540
-    7   -7.8540
-    8   -1.3180
-    9   -0.9936
-   10   -0.9339
-   11   -0.6493
-   12   -0.6218
-   13   -0.4258
-   14   -0.4216
-   15   -0.4152
-   16   -0.3850
-   17   -0.3846
-   18   -0.3536
-   19    0.1239
-   20    0.3006
-   21    0.3493
-   22    0.4010
-   23    0.7383
-   24    0.8313
-   25    0.8379
-   26    0.9234
-   27    0.9398
-   28    0.9438
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.317982D+00
-              MO Center=  2.7D-01,  2.7D+00,  1.1D+00, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.814409  2 F  s                 10     -0.251564  2 F  s          
-    11      0.233410  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.935670D-01
-              MO Center=  1.3D-01, -5.0D-01,  8.3D-02, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.429251  6 Cl s                 34      0.399371  6 Cl s          
-     6      0.378199  1 C  s                 26     -0.351580  6 Cl s          
-
- Vector   10  Occ=2.000000D+00  E=-9.339003D-01
-              MO Center=  7.8D-02, -9.6D-02,  7.8D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.473638  1 C  s                 34     -0.392846  6 Cl s          
-    30     -0.360162  6 Cl s                 26      0.306571  6 Cl s          
-     2      0.186585  1 C  s                  1     -0.165913  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.493133D-01
-              MO Center=  2.0D-02,  1.1D+00,  2.4D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.351545  1 C  pz                 9      0.256894  1 C  pz         
-    19      0.252988  3 H  s                  3      0.209224  1 C  px         
-     7      0.154131  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.218480D-01
-              MO Center= -1.8D-01,  8.7D-01, -1.7D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.347306  1 C  px                 7      0.254977  1 C  px         
-    21      0.234081  4 H  s                 23     -0.229058  5 H  s          
-     5     -0.213233  1 C  pz                22      0.163545  4 H  s          
-    24     -0.160146  5 H  s                  9     -0.156805  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.258463D-01
-              MO Center=  2.3D-01,  8.1D-01,  5.6D-01, r^2= 4.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.340610  6 Cl py                18      0.328248  2 F  pz         
-    36      0.312107  6 Cl py                14      0.270380  2 F  pz         
-     8     -0.225694  1 C  py                16      0.180908  2 F  px         
-    17      0.172665  2 F  py                28     -0.161657  6 Cl py         
-
- Vector   14  Occ=2.000000D+00  E=-4.215699D-01
-              MO Center=  2.7D-01,  2.7D+00,  1.1D+00, r^2= 5.6D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.535654  2 F  px                12      0.439502  2 F  px         
-    18     -0.322747  2 F  pz                14     -0.264847  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.151606D-01
-              MO Center=  2.6D-01,  2.3D+00,  9.6D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.413786  2 F  py                13      0.342947  2 F  py         
-    18     -0.326664  2 F  pz                14     -0.268654  2 F  pz         
-    16     -0.253683  2 F  px                12     -0.209016  2 F  px         
-    20     -0.187024  3 H  s                  6      0.179766  1 C  s          
-
- Vector   16  Occ=2.000000D+00  E=-3.849796D-01
-              MO Center=  2.8D-01, -1.5D+00,  1.3D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.524648  6 Cl pz                33      0.515499  6 Cl pz         
-    29     -0.244718  6 Cl pz                35      0.215152  6 Cl px         
-    31      0.210933  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.846154D-01
-              MO Center=  2.8D-01, -1.5D+00,  1.2D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.527420  6 Cl px                31      0.518848  6 Cl px         
-    27     -0.246226  6 Cl px                37     -0.212542  6 Cl pz         
-    33     -0.209138  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.535991D-01
-              MO Center=  2.8D-01,  5.8D-01,  6.0D-01, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.433383  6 Cl py                32      0.387685  6 Cl py         
-    17     -0.381185  2 F  py                13     -0.305422  2 F  py         
-    18     -0.224251  2 F  pz                28     -0.185948  6 Cl py         
-    14     -0.176734  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.239425D-01
-              MO Center= -2.9D-02,  9.4D-01,  1.2D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.708974  1 C  py                 4      0.438005  1 C  py         
-    36      0.284330  6 Cl py                17      0.198524  2 F  py         
-    32      0.189064  6 Cl py                18      0.177159  2 F  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.005524D-01
-              MO Center= -3.0D-01,  7.9D-01, -3.8D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.144320  1 C  s                 22     -1.324996  4 H  s          
-    24     -1.322996  5 H  s                 20     -0.453951  3 H  s          
-     9     -0.440931  1 C  pz                 7     -0.233315  1 C  px         
-     8     -0.173006  1 C  py                 1     -0.154619  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.492795D-01
-              MO Center= -3.4D-01,  8.0D-01, -4.4D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.551845  4 H  s                 24     -1.545376  5 H  s          
-     7     -1.227469  1 C  px                 9      0.741086  1 C  pz         
-     3     -0.261294  1 C  px                 8     -0.173090  1 C  py         
-     5      0.157302  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 4.010324D-01
-              MO Center=  4.3D-01,  1.0D+00,  9.2D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.403827  3 H  s                  9     -1.350016  1 C  pz         
-     6     -0.937353  1 C  s                  7     -0.788801  1 C  px         
-    24     -0.574524  5 H  s                 22     -0.533015  4 H  s          
-     8     -0.218536  1 C  py                 5     -0.200958  1 C  pz         
-    15     -0.175076  2 F  s                 17      0.155706  2 F  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.383469D-01
-              MO Center=  3.2D-01, -1.8D+00,  1.4D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.744157  6 Cl s                 34     -1.612841  6 Cl s          
-    26     -0.414316  6 Cl s                 32     -0.333008  6 Cl py         
-    36      0.302036  6 Cl py                 6     -0.257924  1 C  s          
-     4     -0.151485  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.312685D-01
-              MO Center=  1.3D-01, -8.4D-01,  4.3D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.962702  6 Cl pz                37     -0.854444  6 Cl pz         
-     9     -0.793877  1 C  pz                31      0.380078  6 Cl px         
-     7     -0.340115  1 C  px                35     -0.337099  6 Cl px         
-    19      0.327369  3 H  s                  5      0.324689  1 C  pz         
-    29     -0.281866  6 Cl pz                20      0.256937  3 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.378891D-01
-              MO Center=  2.4D-01, -8.7D-01,  1.3D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.972665  6 Cl px                35     -0.871542  6 Cl px         
-     7     -0.682729  1 C  px                33     -0.405669  6 Cl pz         
-    37      0.364040  6 Cl pz                 3      0.298694  1 C  px         
-    23     -0.295161  5 H  s                 27     -0.284158  6 Cl px         
-     9      0.259803  1 C  pz                21      0.260419  4 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 9.233706D-01
-              MO Center=  1.7D-01, -9.7D-01,  5.0D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36     -1.186249  6 Cl py                32      1.135516  6 Cl py         
-    34     -0.490259  6 Cl s                 30      0.449027  6 Cl s          
-     8     -0.341121  1 C  py                28     -0.321819  6 Cl py         
-    21      0.297716  4 H  s                 23      0.287542  5 H  s          
-    19      0.179599  3 H  s                  9      0.175238  1 C  pz         
-
- Vector   27  Occ=0.000000D+00  E= 9.398095D-01
-              MO Center=  1.3D-01,  3.2D-01,  1.3D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.258113  1 C  px                35     -0.669041  6 Cl px         
-     3     -0.654309  1 C  px                31      0.616503  6 Cl px         
-    23      0.452563  5 H  s                  9     -0.369366  1 C  pz         
-    21     -0.347571  4 H  s                 37      0.205407  6 Cl pz         
-     5      0.202869  1 C  pz                33     -0.188573  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.438465D-01
-              MO Center= -8.9D-02,  1.5D-01, -1.3D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.314824  1 C  pz                37     -0.695773  6 Cl pz         
-     5     -0.646383  1 C  pz                33      0.643117  6 Cl pz         
-     7      0.431982  1 C  px                19     -0.404137  3 H  s          
-    21      0.295303  4 H  s                 20     -0.241051  3 H  s          
-    35     -0.231860  6 Cl px                 3     -0.228164  1 C  px         
-
-
- center of mass
- --------------
- x =   0.38365480 y =   0.31958650 z =   0.69501932
-
- moments of inertia (a.u.)
- ------------------
-         892.253605094529          14.084019446094          -6.193667442823
-          14.084019446094          66.408828968277        -165.790054758971
-          -6.193667442823        -165.790054758971         847.906946091820
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.36   1.99  0.44  1.43  1.12  1.38
-    2 F    9     9.69   1.98  0.43  2.45  1.57  3.26
-    3 H    1     0.66   0.49  0.17
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.72   0.48  0.23
-    6 Cl  17    17.85   2.00  1.96  5.91  1.06  2.94  0.98  3.01
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.938454      0.000000     12.468754
-     1   0 1 0     -0.146226      0.000000     12.366898
-     1   0 0 1     -1.665688      0.000000     22.846395
-
-     2   2 0 0    -19.866990      0.000000     13.148416
-     2   1 1 0     -0.516569      0.000000     -3.290966
-     2   1 0 1     -0.899755      0.000000     11.655335
-     2   0 2 0    -44.982861      0.000000    408.975921
-     2   0 1 1     -6.876177      0.000000     85.815332
-     2   0 0 2    -22.500507      0.000000     45.064441
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.139549   1.741711   0.070496    0.008730   0.007972   0.018556
-   2 F       0.525085   5.145474   2.065637    0.012146   0.008858   0.023059
-   3 H       0.791542   2.004123   1.701138   -0.026017   0.009071  -0.042709
-   4 H       0.815947   1.727912  -1.698439   -0.002986  -0.014465   0.002186
-   5 H      -2.101089   1.312490   0.019857    0.007652  -0.013940  -0.003206
-   6 Cl      0.533758  -2.908068   0.224125    0.000475   0.002504   0.002114
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
-string: finished bead   5 energy=       -595.636669
- string: running bead                     6
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.11410399    1.56485469    0.07362622     2.000
-     2    0.80010584    5.15140831    2.54126139     1.720
-     3    0.76029578    2.15383466    1.68935321     1.300
-     4    0.81611420    1.72761706   -1.69937236     1.300
-     5   -2.10432846    1.31177887    0.01935987     1.300
-     6    0.56941132   -2.71644516    0.30444549     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   171 )     171
-    2 (     28,   442 )     442
-    3 (      5,    45 )      45
-    4 (     12,   159 )     159
-    5 (     16,   146 )     146
-    6 (     28,   474 )     474
- number of -cosmo- surface points =      111
- molecular surface =     89.832 angstrom**2
- molecular volume  =     55.433 angstrom**3
- G(cav/disp)       =      1.309 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     187.2s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     187.2s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.896D+04 #integrals = 1.763D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6214498391  2.64D-01  1.55D-01    183.6
-                 2     -595.6334436874  1.25D-01  6.26D-02    183.7
-                 3     -595.6342851006  3.41D-03  1.72D-03    183.8
-                 4     -595.6342887260  3.13D-04  1.87D-04    183.9
-                 5     -595.6342881983  6.06D-05  3.92D-05    184.0
-                 6     -595.6342877838  7.91D-06  4.22D-06    184.1
-                 7     -595.6342879840  2.55D-06  1.32D-06    184.1
-                 8     -595.6342878629  6.06D-07  3.46D-07    184.2
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6342878629
- (electrostatic) solvation energy =       595.6342878629 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.634287862867
-      One-electron energy =  -1001.823551931635
-      Two-electron energy =    318.908756454526
- Nuclear repulsion energy =     80.837375526060
-             COSMO energy =      6.443132088182
-
-        Time for solution =      0.7s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0326
-    2  -25.8455
-    3  -11.2419
-    4  -10.4222
-    5   -7.8855
-    6   -7.8838
-    7   -7.8838
-    8   -1.2701
-    9   -1.0215
-   10   -0.9309
-   11   -0.6354
-   12   -0.6200
-   13   -0.4312
-   14   -0.4066
-   15   -0.4053
-   16   -0.3752
-   17   -0.3706
-   18   -0.3413
-   19    0.1186
-   20    0.3017
-   21    0.3483
-   22    0.4439
-   23    0.7342
-   24    0.8160
-   25    0.8238
-   26    0.9056
-   27    0.9418
-   28    0.9515
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.270090D+00
-              MO Center=  4.2D-01,  2.7D+00,  1.3D+00, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.820342  2 F  s                 10     -0.251932  2 F  s          
-    11      0.230157  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.021461D+00
-              MO Center=  1.8D-01, -7.3D-01,  1.2D-01, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.477168  6 Cl s                 34      0.427648  6 Cl s          
-    26     -0.387068  6 Cl s                  6      0.332489  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.308713D-01
-              MO Center=  3.7D-02,  1.8D-01,  6.5D-02, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.534365  1 C  s                 34     -0.346602  6 Cl s          
-    30     -0.309623  6 Cl s                 26      0.262823  6 Cl s          
-     2      0.198576  1 C  s                  1     -0.181546  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.353775D-01
-              MO Center=  3.4D-02,  9.8D-01,  2.6D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.347426  1 C  pz                 9      0.270675  1 C  pz         
-    19      0.250288  3 H  s                  3      0.208680  1 C  px         
-     7      0.163028  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.199507D-01
-              MO Center= -1.6D-01,  7.9D-01, -1.7D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.341512  1 C  px                 7      0.252646  1 C  px         
-    21      0.234620  4 H  s                 23     -0.226282  5 H  s          
-     5     -0.215750  1 C  pz                22      0.165645  4 H  s          
-     9     -0.160695  1 C  pz                24     -0.160603  5 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.311987D-01
-              MO Center=  2.5D-01, -6.0D-01,  2.7D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.471782  6 Cl py                36      0.438892  6 Cl py         
-    28     -0.224504  6 Cl py                 8     -0.196507  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.065649D-01
-              MO Center=  3.0D-01, -1.4D+00,  1.8D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.501178  6 Cl pz                37      0.489522  6 Cl pz         
-    31      0.270800  6 Cl px                35      0.264528  6 Cl px         
-    29     -0.235868  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.052577D-01
-              MO Center=  3.0D-01, -1.4D+00,  1.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.502472  6 Cl px                35      0.490702  6 Cl px         
-    33     -0.270514  6 Cl pz                37     -0.264218  6 Cl pz         
-    27     -0.236354  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.752146D-01
-              MO Center=  4.2D-01,  2.7D+00,  1.3D+00, r^2= 4.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.564112  2 F  px                12      0.451892  2 F  px         
-    18     -0.293479  2 F  pz                14     -0.235660  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.705531D-01
-              MO Center=  4.2D-01,  2.6D+00,  1.3D+00, r^2= 8.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.463214  2 F  pz                14      0.368111  2 F  pz         
-    17     -0.308804  2 F  py                16      0.275545  2 F  px         
-    13     -0.256722  2 F  py                20      0.230810  3 H  s          
-    12      0.220138  2 F  px                 6     -0.176532  1 C  s          
-
- Vector   18  Occ=2.000000D+00  E=-3.412833D-01
-              MO Center=  3.9D-01,  2.0D+00,  1.1D+00, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.488492  2 F  py                13      0.393387  2 F  py         
-    18      0.283720  2 F  pz                36     -0.247932  6 Cl py         
-    14      0.225077  2 F  pz                 6      0.219698  1 C  s          
-    32     -0.208897  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 1.185865D-01
-              MO Center=  1.0D-02,  5.1D-01,  9.1D-02, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.770349  1 C  py                36      0.434530  6 Cl py         
-     4      0.420602  1 C  py                32      0.248123  6 Cl py         
-     6     -0.191620  1 C  s                 34      0.168123  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.016600D-01
-              MO Center= -3.3D-01,  7.9D-01, -4.2D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.093500  1 C  s                 24     -1.364664  5 H  s          
-    22     -1.352444  4 H  s                  9     -0.540564  1 C  pz         
-     7     -0.322933  1 C  px                20     -0.300094  3 H  s          
-     1     -0.150551  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.482738D-01
-              MO Center= -3.3D-01,  8.0D-01, -4.5D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.562122  4 H  s                 24     -1.550244  5 H  s          
-     7     -1.247679  1 C  px                 9      0.745297  1 C  pz         
-     3     -0.254904  1 C  px                 8     -0.176977  1 C  py         
-     5      0.152560  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 4.438990D-01
-              MO Center=  4.4D-01,  1.1D+00,  9.4D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.459469  3 H  s                  9     -1.316424  1 C  pz         
-     6     -1.096919  1 C  s                  7     -0.732987  1 C  px         
-    24     -0.461951  5 H  s                 22     -0.437783  4 H  s          
-     8     -0.394611  1 C  py                15     -0.304095  2 F  s          
-    17      0.279942  2 F  py                 5     -0.189176  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.341833D-01
-              MO Center=  3.6D-01, -1.7D+00,  1.9D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.725318  6 Cl s                 34     -1.627144  6 Cl s          
-    32     -0.412063  6 Cl py                26     -0.403018  6 Cl s          
-    36      0.340279  6 Cl py                 6     -0.219744  1 C  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.160031D-01
-              MO Center=  2.0D-01, -8.9D-01,  1.2D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.964564  6 Cl pz                37     -0.852876  6 Cl pz         
-     9     -0.610618  1 C  pz                31      0.439275  6 Cl px         
-    35     -0.385453  6 Cl px                19      0.311250  3 H  s          
-     5      0.289228  1 C  pz                 7     -0.281299  1 C  px         
-    29     -0.281833  6 Cl pz                32      0.179897  6 Cl py         
-
- Vector   25  Occ=0.000000D+00  E= 8.238142D-01
-              MO Center=  2.6D-01, -9.4D-01,  1.6D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.977014  6 Cl px                35     -0.875196  6 Cl px         
-     7     -0.549487  1 C  px                33     -0.471986  6 Cl pz         
-    37      0.423812  6 Cl pz                27     -0.284681  6 Cl px         
-     3      0.261216  1 C  px                23     -0.261452  5 H  s          
-     9      0.257125  1 C  pz                21      0.246867  4 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 9.055899D-01
-              MO Center=  1.4D-01, -6.5D-01,  6.3D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.274991  6 Cl py                32     -1.052607  6 Cl py         
-    34      0.803145  6 Cl s                  8      0.692722  1 C  py         
-    30     -0.641734  6 Cl s                 28      0.293139  6 Cl py         
-    21     -0.287054  4 H  s                 23     -0.281775  5 H  s          
-     4     -0.264237  1 C  py                35     -0.225126  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.417575D-01
-              MO Center=  1.1D-01,  3.5D-01,  1.9D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.243659  1 C  px                 3     -0.631383  1 C  px         
-    35     -0.620791  6 Cl px                 9     -0.599363  1 C  pz         
-    31      0.521373  6 Cl px                23      0.449413  5 H  s          
-    21     -0.405801  4 H  s                  5      0.307577  1 C  pz         
-    37      0.306397  6 Cl pz                33     -0.258237  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.514565D-01
-              MO Center= -5.5D-02,  1.7D-01, -4.5D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.303372  1 C  pz                37     -0.664257  6 Cl pz         
-     5     -0.652022  1 C  pz                 7      0.627643  1 C  px         
-    33      0.560071  6 Cl pz                19     -0.428661  3 H  s          
-     3     -0.333195  1 C  px                35     -0.332117  6 Cl px         
-    31      0.281978  6 Cl px                20     -0.259231  3 H  s          
-
-
- center of mass
- --------------
- x =   0.48138489 y =   0.38975784 z =   0.86705768
-
- moments of inertia (a.u.)
- ------------------
-         870.439431367288          -9.418600047876         -15.649965950839
-          -9.418600047876          93.304387612405        -198.591397783764
-         -15.649965950839        -198.591397783764         803.906468113034
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.45   1.99  0.43  1.45  1.17  1.41
-    2 F    9     9.80   1.98  0.42  2.47  1.58  3.35
-    3 H    1     0.64   0.46  0.18
-    4 H    1     0.72   0.48  0.23
-    5 H    1     0.72   0.48  0.23
-    6 Cl  17    17.68   2.00  1.96  5.91  1.07  2.94  0.95  2.85
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.158928      0.000000     15.668403
-     1   0 1 0     -1.366334      0.000000     14.765466
-     1   0 0 1     -2.306422      0.000000     28.498024
-
-     2   2 0 0    -20.066271      0.000000     17.023830
-     2   1 1 0     -2.259463      0.000000     10.015612
-     2   1 0 1     -1.880957      0.000000     21.052913
-     2   0 2 0    -45.574156      0.000000    388.314381
-     2   0 1 1    -10.073989      0.000000    105.179919
-     2   0 0 2    -24.756807      0.000000     65.472446
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.114104   1.564855   0.073626    0.007438   0.044273   0.025983
-   2 F       0.800106   5.151408   2.541261    0.003625   0.001896   0.005258
-   3 H       0.760296   2.153835   1.689353   -0.018531  -0.017825  -0.036822
-   4 H       0.816114   1.727617  -1.699372   -0.001614  -0.008614   0.004739
-   5 H      -2.104328   1.311779   0.019360    0.007417  -0.008521  -0.000589
-   6 Cl      0.569411  -2.716445   0.304445    0.001664  -0.011209   0.001431
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.39   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
-string: finished bead   6 energy=       -595.634288
- string: running bead                     7
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.09098694    1.44119260    0.08437369     2.000
-     2    1.15525710    5.03297917    3.10731953     1.720
-     3    0.74591555    2.23092164    1.67950469     1.300
-     4    0.80748058    1.72407858   -1.69984177     1.300
-     5   -2.10236052    1.31087129    0.01401821     1.300
-     6    0.60279000   -2.54708204    0.36329255     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   180 )     180
-    2 (     28,   461 )     461
-    3 (      4,    18 )      18
-    4 (     11,   164 )     164
-    5 (     16,   151 )     151
-    6 (     28,   468 )     468
- number of -cosmo- surface points =      108
- molecular surface =     90.583 angstrom**2
- molecular volume  =     55.955 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     188.4s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     188.4s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 111 long, buffer is 108
-rtdb_seq_get: "cosmo:qrawe" is 111 long, buffer is 108
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.881D+04 #integrals = 1.777D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6207004752  3.56D-01  1.90D-01    184.8
-                 2     -595.6412554989  1.56D-01  7.58D-02    184.9
-                 3     -595.6424447198  1.43D-02  9.21D-03    185.0
-                 4     -595.6425059616  6.09D-04  4.28D-04    185.1
-                 5     -595.6425054469  1.15D-04  9.37D-05    185.1
-                 6     -595.6425054401  2.27D-05  1.85D-05    185.2
-                 7     -595.6425052463  4.30D-06  3.04D-06    185.3
-                 8     -595.6425054374  2.17D-06  1.16D-06    185.4
-                 9     -595.6425053274  7.25D-07  3.80D-07    185.4
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6425053274
- (electrostatic) solvation energy =       595.6425053274 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.642505327432
-      One-electron energy =  -1003.220439770671
-      Two-electron energy =    319.546678050410
- Nuclear repulsion energy =     81.594638152221
-             COSMO energy =      6.436618240608
-
-        Time for solution =      0.7s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0555
-    2  -25.8222
-    3  -11.2279
-    4  -10.4460
-    5   -7.9095
-    6   -7.9071
-    7   -7.9071
-    8   -1.2498
-    9   -1.0476
-   10   -0.9225
-   11   -0.6191
-   12   -0.6097
-   13   -0.4511
-   14   -0.4221
-   15   -0.4204
-   16   -0.3569
-   17   -0.3551
-   18   -0.3337
-   19    0.1321
-   20    0.3047
-   21    0.3470
-   22    0.4789
-   23    0.7312
-   24    0.8098
-   25    0.8162
-   26    0.8838
-   27    0.9459
-   28    0.9587
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.249776D+00
-              MO Center=  6.1D-01,  2.6D+00,  1.6D+00, r^2= 3.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.822354  2 F  s                 10     -0.252331  2 F  s          
-    11      0.229667  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.047569D+00
-              MO Center=  2.1D-01, -7.8D-01,  1.4D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.498402  6 Cl s                 34      0.429882  6 Cl s          
-    26     -0.401004  6 Cl s                  6      0.314862  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.225296D-01
-              MO Center=  2.4D-02,  2.8D-01,  5.9D-02, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.569481  1 C  s                 34     -0.328711  6 Cl s          
-    30     -0.288385  6 Cl s                 26      0.242717  6 Cl s          
-     2      0.194759  1 C  s                  1     -0.186454  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.191271D-01
-              MO Center=  4.6D-02,  9.0D-01,  2.8D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.333738  1 C  pz                 9      0.275518  1 C  pz         
-    19      0.244856  3 H  s                  3      0.207639  1 C  px         
-     7      0.170303  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.097381D-01
-              MO Center= -1.4D-01,  7.2D-01, -1.7D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.328910  1 C  px                 7      0.251595  1 C  px         
-    21      0.231986  4 H  s                 23     -0.218809  5 H  s          
-     5     -0.217581  1 C  pz                22      0.169727  4 H  s          
-     9     -0.168219  1 C  pz                24     -0.161289  5 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.511060D-01
-              MO Center=  2.5D-01, -7.7D-01,  2.0D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.489480  6 Cl py                36      0.431247  6 Cl py         
-    28     -0.232276  6 Cl py                 8     -0.207108  1 C  py         
-     4     -0.177169  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.221363D-01
-              MO Center=  3.2D-01, -1.2D+00,  2.2D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.505984  6 Cl pz                37      0.477980  6 Cl pz         
-    31      0.279512  6 Cl px                35      0.263983  6 Cl px         
-    29     -0.236375  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.204115D-01
-              MO Center=  3.0D-01, -1.3D+00,  1.8D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.505121  6 Cl px                35      0.477636  6 Cl px         
-    33     -0.280782  6 Cl pz                37     -0.265529  6 Cl pz         
-    27     -0.235849  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.569101D-01
-              MO Center=  6.1D-01,  2.7D+00,  1.6D+00, r^2= 4.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.574821  2 F  px                12      0.457066  2 F  px         
-    18     -0.282327  2 F  pz                14     -0.225106  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.551368D-01
-              MO Center=  6.1D-01,  2.6D+00,  1.6D+00, r^2= 5.7D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.479600  2 F  pz                14      0.377460  2 F  pz         
-    17     -0.324066  2 F  py                16      0.268487  2 F  px         
-    13     -0.264423  2 F  py                12      0.212055  2 F  px         
-
- Vector   18  Occ=2.000000D+00  E=-3.336980D-01
-              MO Center=  5.5D-01,  2.3D+00,  1.5D+00, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.493469  2 F  py                13      0.401878  2 F  py         
-    18      0.298621  2 F  pz                 6      0.297092  1 C  s          
-    20     -0.266041  3 H  s                 14      0.242137  2 F  pz         
-     9      0.202872  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.321494D-01
-              MO Center=  5.0D-02,  2.3D-01,  9.0D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.824204  1 C  py                36      0.573131  6 Cl py         
-     6     -0.401465  1 C  s                  4      0.389358  1 C  py         
-    32      0.284122  6 Cl py                34      0.275822  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.046526D-01
-              MO Center= -3.4D-01,  7.9D-01, -4.3D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.046208  1 C  s                 24     -1.379924  5 H  s          
-    22     -1.360623  4 H  s                  9     -0.601183  1 C  pz         
-     7     -0.378498  1 C  px                20     -0.223449  3 H  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.469990D-01
-              MO Center= -3.2D-01,  8.0D-01, -4.4D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.547498  4 H  s                 24     -1.528954  5 H  s          
-     7     -1.245086  1 C  px                 9      0.743931  1 C  pz         
-     3     -0.248868  1 C  px                 8     -0.177521  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.788905D-01
-              MO Center=  4.2D-01,  1.1D+00,  9.1D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.420663  3 H  s                  9     -1.261633  1 C  pz         
-     6     -1.137488  1 C  s                  7     -0.682359  1 C  px         
-     8     -0.513114  1 C  py                24     -0.386335  5 H  s          
-    22     -0.367824  4 H  s                 15     -0.348298  2 F  s          
-    17      0.311138  2 F  py                 5     -0.191936  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.311620D-01
-              MO Center=  3.8D-01, -1.7D+00,  2.2D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.706324  6 Cl s                 34     -1.648666  6 Cl s          
-    32     -0.467143  6 Cl py                26     -0.391793  6 Cl s          
-    36      0.349711  6 Cl py                 6     -0.198392  1 C  s          
-     8     -0.166417  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.098361D-01
-              MO Center=  2.6D-01, -9.5D-01,  1.9D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.985405  6 Cl pz                37     -0.879885  6 Cl pz         
-    31      0.466552  6 Cl px                 9     -0.444352  1 C  pz         
-    35     -0.410463  6 Cl px                19      0.286037  3 H  s          
-    29     -0.286573  6 Cl pz                36     -0.251881  6 Cl py         
-     5      0.242388  1 C  pz                32      0.231604  6 Cl py         
-
- Vector   25  Occ=0.000000D+00  E= 8.161887D-01
-              MO Center=  2.8D-01, -1.0D+00,  1.8D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.998989  6 Cl px                35     -0.903993  6 Cl px         
-    33     -0.507383  6 Cl pz                37      0.460367  6 Cl pz         
-     7     -0.410492  1 C  px                27     -0.289808  6 Cl px         
-    23     -0.231280  5 H  s                 21      0.221860  4 H  s          
-     3      0.218446  1 C  px                 9      0.205391  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.838081D-01
-              MO Center=  1.5D-01, -5.7D-01,  9.0D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.356158  6 Cl py                34      1.049539  6 Cl s          
-    32     -0.988666  6 Cl py                 8      0.907649  1 C  py         
-    30     -0.758847  6 Cl s                  4     -0.354366  1 C  py         
-    35     -0.303107  6 Cl px                28      0.273443  6 Cl py         
-    31      0.238783  6 Cl px                21     -0.227821  4 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.458573D-01
-              MO Center=  9.4D-02,  4.0D-01,  2.1D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.229541  1 C  px                 9     -0.706335  1 C  pz         
-     3     -0.628894  1 C  px                35     -0.575674  6 Cl px         
-    23      0.454076  5 H  s                 21     -0.444784  4 H  s          
-    31      0.433263  6 Cl px                 5      0.364703  1 C  pz         
-    37      0.338133  6 Cl pz                33     -0.256320  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.587308D-01
-              MO Center= -4.8D-02,  2.7D-01, -6.5D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.309810  1 C  pz                 7      0.740913  1 C  px         
-     5     -0.664666  1 C  pz                37     -0.609137  6 Cl pz         
-    33      0.459002  6 Cl pz                19     -0.431573  3 H  s          
-     3     -0.389024  1 C  px                35     -0.336554  6 Cl px         
-    21      0.269876  4 H  s                 20     -0.268371  3 H  s          
-
-
- center of mass
- --------------
- x =   0.59981695 y =   0.42254100 z =   1.05440460
-
- moments of inertia (a.u.)
- ------------------
-         847.653091091449         -38.017989774449         -31.981609779191
-         -38.017989774449         136.203771362854        -236.322352213428
-         -31.981609779191        -236.322352213428         749.473259396702
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.56   1.99  0.40  1.48  1.21  1.48
-    2 F    9     9.82   1.98  0.42  2.47  1.58  3.37
-    3 H    1     0.65   0.45  0.20
-    4 H    1     0.72   0.48  0.25
-    5 H    1     0.72   0.48  0.25
-    6 Cl  17    17.52   2.00  1.96  5.91  1.09  2.95  0.93  2.69
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.420821      0.000000     19.549858
-     1   0 1 0     -2.083821      0.000000     15.909445
-     1   0 0 1     -2.882165      0.000000     34.641772
-
-     2   2 0 0    -20.652532      0.000000     23.866625
-     2   1 1 0     -4.076438      0.000000     25.741956
-     2   1 0 1     -3.318320      0.000000     35.835238
-     2   0 2 0    -44.069045      0.000000    360.397630
-     2   0 1 1    -12.794860      0.000000    126.585110
-     2   0 0 2    -27.762990      0.000000     94.895705
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.090987   1.441193   0.084374    0.007603   0.045772   0.025584
-   2 F       1.155257   5.032979   3.107320   -0.000068   0.004478   0.000004
-   3 H       0.745916   2.230922   1.679505   -0.012637  -0.024819  -0.028431
-   4 H       0.807481   1.724079  -1.699842   -0.000246  -0.004672   0.002865
-   5 H      -2.102361   1.310871   0.014018    0.003922  -0.005278   0.000216
-   6 Cl      0.602790  -2.547082   0.363293    0.001426  -0.015480  -0.000239
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.39   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
-string: finished bead   7 energy=       -595.642505
- string: running bead                     8
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.08213256    1.38242266    0.08347279     2.000
-     2    1.53531749    4.82439206    3.68544121     1.720
-     3    0.73719766    2.26314652    1.67891653     1.300
-     4    0.79815392    1.72176490   -1.70174540     1.300
-     5   -2.09865911    1.31001664    0.00709194     1.300
-     6    0.62931295   -2.41841870    0.43635897     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   190 )     190
-    2 (     29,   482 )     482
-    3 (      2,     6 )       6
-    4 (     11,   167 )     167
-    5 (     16,   155 )     155
-    6 (     28,   463 )     463
- number of -cosmo- surface points =      107
- molecular surface =     92.010 angstrom**2
- molecular volume  =     56.824 angstrom**3
- G(cav/disp)       =      1.320 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     189.7s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     189.7s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 107
-rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 107
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.846D+04 #integrals = 1.774D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6137391222  4.61D-01  2.36D-01    186.0
-                 2     -595.6471155186  1.81D-01  9.03D-02    186.1
-                 3     -595.6486575807  1.46D-02  9.25D-03    186.2
-                 4     -595.6487076119  5.89D-04  4.72D-04    186.3
-                 5     -595.6487068435  1.14D-04  9.68D-05    186.4
-                 6     -595.6487073797  2.29D-05  1.82D-05    186.4
-                 7     -595.6487071739  1.90D-06  1.59D-06    186.5
-                 8     -595.6487070163  1.14D-06  5.23D-07    186.6
-                 9     -595.6487069734  1.42D-06  7.87D-07    186.7
-                10     -595.6487069815  7.70D-07  3.62D-07    186.8
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6487069815
- (electrostatic) solvation energy =       595.6487069815 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.648706981465
-      One-electron energy =  -1003.798044864294
-      Two-electron energy =    319.776597438182
- Nuclear repulsion energy =     81.934735689791
-             COSMO energy =      6.438004754857
+         Total SCF energy =   -594.907527258772
+      One-electron energy =  -1085.598216342924
+      Two-electron energy =    360.438809619761
+ Nuclear repulsion energy =    123.004005827837
+             COSMO energy =      7.247873636554
 
         Time for solution =      0.8s
 
@@ -86884,241 +62400,257 @@ File balance: exchanges=     0  moved=     0  time=   0.0
              -----------------
 
               1      
-    1 -104.0676
-    2  -25.8139
-    3  -11.2227
-    4  -10.4591
-    5   -7.9227
-    6   -7.9199
-    7   -7.9198
-    8   -1.2401
-    9   -1.0665
-   10   -0.9179
-   11   -0.6112
-   12   -0.6070
-   13   -0.4673
-   14   -0.4299
-   15   -0.4281
-   16   -0.3494
-   17   -0.3489
-   18   -0.3306
-   19    0.1459
-   20    0.3068
-   21    0.3460
-   22    0.4817
-   23    0.7300
-   24    0.8084
-   25    0.8126
-   26    0.8721
-   27    0.9465
-   28    0.9618
+    1 -104.0452
+    2  -25.8103
+    3  -11.0429
+    4  -10.4652
+    5   -7.9311
+    6   -7.9211
+    7   -7.9207
+    8   -1.3755
+    9   -1.2701
+   10   -0.8464
+   11   -0.7330
+   12   -0.7219
+   13   -0.5375
+   14   -0.4056
+   15   -0.3822
+   16   -0.3619
+   17   -0.3501
+   18   -0.2396
+   19    0.3241
+   20    0.3753
+   21    0.4156
+   22    0.5660
+   23    0.7417
+   24    0.7949
+   25    0.8201
+   26    0.8351
+   27    0.9034
+   28    1.0720
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.240140D+00
-              MO Center=  8.1D-01,  2.5D+00,  1.9D+00, r^2= 3.9D-01
+ Vector    8  Occ=2.000000D+00  E=-1.375535D+00
+              MO Center= -3.6D-02,  4.6D-01,  1.1D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.824733  2 F  s                 10     -0.252798  2 F  s          
-    11      0.229862  2 F  s          
+     6      0.390870  1 C  s                 30      0.358658  6 Cl s          
+    15      0.321791  2 F  s                 26     -0.283258  6 Cl s          
+     1     -0.159049  1 C  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.066484D+00
-              MO Center=  2.3D-01, -7.4D-01,  1.7D-01, r^2= 1.4D+00
+ Vector    9  Occ=2.000000D+00  E=-1.270078D+00
+              MO Center= -1.9D-02,  1.5D+00,  4.9D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.502615  6 Cl s                 34      0.419952  6 Cl s          
-    26     -0.402219  6 Cl s                  6      0.317565  1 C  s          
+    15      0.708701  2 F  s                  6     -0.245684  1 C  s          
+    30     -0.238928  6 Cl s                 10     -0.221398  2 F  s          
+    11      0.202773  2 F  s                 26      0.187382  6 Cl s          
 
- Vector   10  Occ=2.000000D+00  E=-9.178628D-01
-              MO Center=  2.6D-02,  2.9D-01,  6.2D-02, r^2= 2.1D+00
+ Vector   10  Occ=2.000000D+00  E=-8.464221D-01
+              MO Center=  3.1D-02,  9.6D-02,  1.4D-01, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.580650  1 C  s                 34     -0.331531  6 Cl s          
-    30     -0.289075  6 Cl s                 26      0.241243  6 Cl s          
-     2      0.188944  1 C  s                  1     -0.186148  1 C  s          
+    34     -0.576823  6 Cl s                  6      0.537964  1 C  s          
+    30     -0.392703  6 Cl s                 26      0.313505  6 Cl s          
+    15     -0.222847  2 F  s                 19      0.196962  3 H  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.111536D-01
-              MO Center=  6.2D-02,  8.3D-01,  2.7D-01, r^2= 1.5D+00
+ Vector   11  Occ=2.000000D+00  E=-7.329649D-01
+              MO Center= -3.0D-01,  3.3D-01, -1.2D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.331647  1 C  pz                 9      0.282538  1 C  pz         
-    19      0.241676  3 H  s                  3      0.196089  1 C  px         
-     7      0.165983  1 C  px         
+     3      0.332174  1 C  px                31      0.276339  6 Cl px         
+    23     -0.236983  5 H  s                  7      0.229361  1 C  px         
 
- Vector   12  Occ=2.000000D+00  E=-6.070128D-01
-              MO Center= -1.4D-01,  6.7D-01, -1.6D-01, r^2= 1.3D+00
+ Vector   12  Occ=2.000000D+00  E=-7.219199D-01
+              MO Center=  1.5D-02,  3.3D-01, -3.7D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.327623  1 C  px                 7      0.257408  1 C  px         
-    21      0.225331  4 H  s                 23     -0.217137  5 H  s          
-     5     -0.207627  1 C  pz                22      0.165380  4 H  s          
-     9     -0.164423  1 C  pz                24     -0.160155  5 H  s          
+     5      0.305618  1 C  pz                33      0.278955  6 Cl pz         
+     9      0.217607  1 C  pz                21     -0.217786  4 H  s          
+     6     -0.215982  1 C  s                 34      0.216535  6 Cl s          
 
- Vector   13  Occ=2.000000D+00  E=-4.673127D-01
-              MO Center=  2.4D-01, -7.4D-01,  2.0D-01, r^2= 2.3D+00
+ Vector   13  Occ=2.000000D+00  E=-5.375147D-01
+              MO Center= -3.1D-02,  1.8D-01, -6.3D-03, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.489734  6 Cl py                36      0.407529  6 Cl py         
-    28     -0.231664  6 Cl py                 8     -0.222440  1 C  py         
-     4     -0.203140  1 C  py         
+    32      0.429207  6 Cl py                34     -0.332009  6 Cl s          
+     4     -0.268631  1 C  py                28     -0.199395  6 Cl py         
+     8     -0.192179  1 C  py                36      0.186848  6 Cl py         
+    33     -0.156463  6 Cl pz                 5      0.155619  1 C  pz         
 
- Vector   14  Occ=2.000000D+00  E=-4.298522D-01
-              MO Center=  3.3D-01, -1.1D+00,  2.6D-01, r^2= 1.7D+00
+ Vector   14  Occ=2.000000D+00  E=-4.055836D-01
+              MO Center=  1.1D-01,  1.7D-01,  2.2D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.510280  6 Cl pz                37      0.473561  6 Cl pz         
-    31      0.272695  6 Cl px                35      0.252943  6 Cl px         
-    29     -0.237342  6 Cl pz         
+    33      0.447460  6 Cl pz                37      0.412259  6 Cl pz         
+    17      0.237102  2 F  py                36      0.215681  6 Cl py         
+    29     -0.203602  6 Cl pz                13      0.193427  2 F  py         
+    32      0.192708  6 Cl py                18      0.174809  2 F  pz         
+    22      0.165859  4 H  s                 31      0.159647  6 Cl px         
 
- Vector   15  Occ=2.000000D+00  E=-4.281345D-01
-              MO Center=  3.1D-01, -1.2D+00,  2.1D-01, r^2= 1.4D+00
+ Vector   15  Occ=2.000000D+00  E=-3.821729D-01
+              MO Center=  6.1D-02,  6.3D-01,  3.5D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.508736  6 Cl px                35      0.473017  6 Cl px         
-    33     -0.278461  6 Cl pz                37     -0.258924  6 Cl pz         
-    27     -0.236525  6 Cl px         
+    35     -0.416368  6 Cl px                31     -0.403252  6 Cl px         
+    16      0.380452  2 F  px                12      0.307475  2 F  px         
+    37      0.195788  6 Cl pz                 7      0.187430  1 C  px         
+    33      0.185430  6 Cl pz                27      0.181856  6 Cl px         
+    20      0.175436  3 H  s                  9     -0.172523  1 C  pz         
 
- Vector   16  Occ=2.000000D+00  E=-3.494064D-01
-              MO Center=  8.1D-01,  2.6D+00,  1.9D+00, r^2= 4.3D-01
+ Vector   16  Occ=2.000000D+00  E=-3.618806D-01
+              MO Center= -1.5D-02,  2.0D+00,  6.2D-01, r^2= 7.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.563258  2 F  px                12      0.447291  2 F  px         
-    18     -0.305129  2 F  pz                14     -0.242459  2 F  pz         
+    18      0.491836  2 F  pz                20      0.453146  3 H  s          
+    14      0.389919  2 F  pz                17     -0.355692  2 F  py         
+     6     -0.308614  1 C  s                 13     -0.290412  2 F  py         
+     8     -0.198228  1 C  py         
 
- Vector   17  Occ=2.000000D+00  E=-3.489069D-01
-              MO Center=  8.1D-01,  2.5D+00,  1.9D+00, r^2= 4.6D-01
+ Vector   17  Occ=2.000000D+00  E=-3.500856D-01
+              MO Center= -1.3D-02,  1.1D+00,  3.9D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.411143  2 F  py                18     -0.412486  2 F  pz         
-    13      0.329032  2 F  py                14     -0.325384  2 F  pz         
-    16     -0.273158  2 F  px                12     -0.215994  2 F  px         
+    16      0.487308  2 F  px                12      0.385597  2 F  px         
+    35      0.343300  6 Cl px                31      0.312169  6 Cl px         
+    20      0.273586  3 H  s                 24      0.227556  5 H  s          
+    22     -0.188383  4 H  s                  6     -0.180810  1 C  s          
+     3     -0.175027  1 C  px                23      0.160861  5 H  s          
 
- Vector   18  Occ=2.000000D+00  E=-3.305708D-01
-              MO Center=  7.4D-01,  2.3D+00,  1.8D+00, r^2= 1.3D+00
+ Vector   18  Occ=2.000000D+00  E=-2.395633D-01
+              MO Center= -1.2D-03,  1.2D+00,  3.7D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.443019  2 F  py                13      0.361723  2 F  py         
-    18      0.358957  2 F  pz                20     -0.319348  3 H  s          
-     6      0.313905  1 C  s                 14      0.293722  2 F  pz         
-     9      0.211259  1 C  pz         
+    17      0.440100  2 F  py                 6      0.404934  1 C  s          
+    36     -0.340101  6 Cl py                13      0.332016  2 F  py         
+    18      0.322473  2 F  pz                 4      0.254407  1 C  py         
+     9      0.250199  1 C  pz                14      0.243826  2 F  pz         
+    32     -0.241627  6 Cl py                 5      0.195522  1 C  pz         
 
- Vector   19  Occ=0.000000D+00  E= 1.458656D-01
-              MO Center=  7.5D-02,  9.7D-02,  1.0D-01, r^2= 2.5D+00
+ Vector   19  Occ=0.000000D+00  E= 3.240509D-01
+              MO Center= -1.8D-01,  1.4D-01, -5.0D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.856114  1 C  py                36      0.668424  6 Cl py         
-     6     -0.570853  1 C  s                  4      0.366595  1 C  py         
-    34      0.365296  6 Cl s                 32      0.298845  6 Cl py         
+     6      3.057001  1 C  s                 22     -1.275188  4 H  s          
+    24     -1.257791  5 H  s                 34     -1.149789  6 Cl s          
+    36     -0.724280  6 Cl py                 8     -0.688590  1 C  py         
+    37      0.577935  6 Cl pz                35      0.311877  6 Cl px         
+     9     -0.288428  1 C  pz                30      0.209728  6 Cl s          
 
- Vector   20  Occ=0.000000D+00  E= 3.067714D-01
-              MO Center= -3.5D-01,  7.9D-01, -4.3D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 3.753280D-01
+              MO Center= -3.6D-01,  2.7D-01, -7.3D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.020744  1 C  s                 24     -1.384746  5 H  s          
-    22     -1.365647  4 H  s                  9     -0.626732  1 C  pz         
-     7     -0.403192  1 C  px                20     -0.191880  3 H  s          
-    30      0.164613  6 Cl s                  8      0.158269  1 C  py         
+    22      1.960416  4 H  s                 24     -1.909241  5 H  s          
+     9      1.474581  1 C  pz                 7     -1.233171  1 C  px         
+     6      1.037744  1 C  s                 34     -0.665317  6 Cl s          
+    36     -0.489585  6 Cl py                 8     -0.441146  1 C  py         
+    20     -0.408984  3 H  s                 35      0.343102  6 Cl px         
 
- Vector   21  Occ=0.000000D+00  E= 3.459768D-01
-              MO Center= -3.2D-01,  7.9D-01, -4.4D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 4.156245D-01
+              MO Center= -2.0D-01, -8.7D-02,  1.1D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.542677  4 H  s                 24     -1.523330  5 H  s          
-     7     -1.247713  1 C  px                 9      0.744357  1 C  pz         
-     3     -0.245232  1 C  px                 8     -0.180352  1 C  py         
+    34      2.253047  6 Cl s                  6     -1.687697  1 C  s          
+    36      1.636874  6 Cl py                24     -1.430770  5 H  s          
+     7     -1.320261  1 C  px                 8      1.040820  1 C  py         
+    37     -0.887322  6 Cl pz                 9     -0.792865  1 C  pz         
+    35     -0.604407  6 Cl px                20      0.594475  3 H  s          
 
- Vector   22  Occ=0.000000D+00  E= 4.816847D-01
-              MO Center=  3.9D-01,  1.1D+00,  8.8D-01, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 5.660389D-01
+              MO Center=  8.7D-02,  5.1D-01,  1.5D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.280759  3 H  s                  9     -1.196488  1 C  pz         
-     6     -1.065109  1 C  s                  7     -0.634739  1 C  px         
-     8     -0.525238  1 C  py                24     -0.350463  5 H  s          
-    22     -0.344162  4 H  s                 15     -0.308312  2 F  s          
-    17      0.260107  2 F  py                 5     -0.203800  1 C  pz         
+    20      4.651693  3 H  s                  6     -2.786753  1 C  s          
+     8     -1.600199  1 C  py                 9     -1.533719  1 C  pz         
+     7     -0.867223  1 C  px                30     -0.643015  6 Cl s          
+    15     -0.620727  2 F  s                 24     -0.477702  5 H  s          
+    36     -0.304894  6 Cl py                22     -0.301561  4 H  s          
 
- Vector   23  Occ=0.000000D+00  E= 7.299599D-01
-              MO Center=  4.0D-01, -1.6D+00,  2.7D-01, r^2= 2.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.417291D-01
+              MO Center= -2.1D-01,  3.0D-01, -3.3D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.695906  6 Cl s                 34     -1.671332  6 Cl s          
-    32     -0.492601  6 Cl py                26     -0.384774  6 Cl s          
-    36      0.340483  6 Cl py                 8     -0.212385  1 C  py         
-     6     -0.179669  1 C  s          
+    20      1.152720  3 H  s                  6     -1.014092  1 C  s          
+    36     -0.819975  6 Cl py                32      0.645770  6 Cl py         
+     9     -0.627219  1 C  pz                24      0.559207  5 H  s          
+    37      0.547125  6 Cl pz                22      0.510804  4 H  s          
+    30      0.497099  6 Cl s                 33     -0.489777  6 Cl pz         
 
- Vector   24  Occ=0.000000D+00  E= 8.083799D-01
-              MO Center=  2.9D-01, -9.8D-01,  2.3D-01, r^2= 2.4D+00
+ Vector   24  Occ=0.000000D+00  E= 7.948824D-01
+              MO Center=  4.4D-02,  9.0D-04, -1.2D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.008583  6 Cl pz                37     -0.910621  6 Cl pz         
-    31      0.462483  6 Cl px                35     -0.410394  6 Cl px         
-     9     -0.350582  1 C  pz                29     -0.292178  6 Cl pz         
-    36     -0.292188  6 Cl py                32      0.266026  6 Cl py         
-    19      0.262188  3 H  s                  5      0.206864  1 C  pz         
+    31      0.603760  6 Cl px                 8     -0.559840  1 C  py         
+    33      0.558386  6 Cl pz                 7     -0.543112  1 C  px         
+     9     -0.510212  1 C  pz                35     -0.431758  6 Cl px         
+    32      0.417500  6 Cl py                19      0.361084  3 H  s          
+    37     -0.361212  6 Cl pz                36     -0.354256  6 Cl py         
 
- Vector   25  Occ=0.000000D+00  E= 8.125558D-01
-              MO Center=  3.0D-01, -1.0D+00,  2.1D-01, r^2= 2.4D+00
+ Vector   25  Occ=0.000000D+00  E= 8.201286D-01
+              MO Center=  2.7D-01, -7.6D-01, -3.0D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.018265  6 Cl px                35     -0.929068  6 Cl px         
-    33     -0.508462  6 Cl pz                37      0.465647  6 Cl pz         
-     7     -0.336585  1 C  px                27     -0.294488  6 Cl px         
-    23     -0.214819  5 H  s                 21      0.205743  4 H  s          
-     3      0.193753  1 C  px                 9      0.168740  1 C  pz         
+    34      1.906900  6 Cl s                 30     -1.177185  6 Cl s          
+    20     -1.002285  3 H  s                 37     -0.971434  6 Cl pz         
+     8      0.915471  1 C  py                32      0.689505  6 Cl py         
+    33      0.524530  6 Cl pz                 6      0.495721  1 C  s          
+    22     -0.481989  4 H  s                  9      0.416892  1 C  pz         
 
- Vector   26  Occ=0.000000D+00  E= 8.720723D-01
-              MO Center=  1.8D-01, -5.9D-01,  1.3D-01, r^2= 3.2D+00
+ Vector   26  Occ=0.000000D+00  E= 8.350537D-01
+              MO Center= -2.2D-01, -5.5D-01,  3.6D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.421719  6 Cl py                34      1.198843  6 Cl s          
-     8      0.994004  1 C  py                32     -0.970125  6 Cl py         
-    30     -0.818603  6 Cl s                  4     -0.362308  1 C  py         
-    35     -0.350664  6 Cl px                28      0.268503  6 Cl py         
-    31      0.261059  6 Cl px                37     -0.246035  6 Cl pz         
+    35      1.253615  6 Cl px                34     -1.049901  6 Cl s          
+    31     -0.902116  6 Cl px                24      0.786569  5 H  s          
+    30      0.613805  6 Cl s                 33      0.570274  6 Cl pz         
+    20      0.510934  3 H  s                  8     -0.494271  1 C  py         
+    37     -0.411148  6 Cl pz                22     -0.273655  4 H  s          
 
- Vector   27  Occ=0.000000D+00  E= 9.464767D-01
-              MO Center=  9.5D-02,  4.4D-01,  2.1D-01, r^2= 2.7D+00
+ Vector   27  Occ=0.000000D+00  E= 9.033613D-01
+              MO Center=  4.2D-01,  3.3D-01,  4.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.256803  1 C  px                 9     -0.705973  1 C  pz         
-     3     -0.645800  1 C  px                35     -0.567051  6 Cl px         
-    23      0.468586  5 H  s                 21     -0.451904  4 H  s          
-    31      0.392545  6 Cl px                 5      0.362288  1 C  pz         
-    37      0.325012  6 Cl pz                33     -0.226603  6 Cl pz         
+    20      3.444671  3 H  s                 34     -2.223129  6 Cl s          
+     6     -1.304650  1 C  s                 30      1.188318  6 Cl s          
+    36     -1.170221  6 Cl py                15     -0.736978  2 F  s          
+    33      0.514903  6 Cl pz                 8     -0.491359  1 C  py         
+    37     -0.398161  6 Cl pz                 7      0.339593  1 C  px         
 
- Vector   28  Occ=0.000000D+00  E= 9.617672D-01
-              MO Center= -6.1D-02,  3.2D-01, -6.7D-02, r^2= 2.6D+00
+ Vector   28  Occ=0.000000D+00  E= 1.072046D+00
+              MO Center= -2.0D-01,  7.6D-01, -7.9D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.346531  1 C  pz                 7      0.733818  1 C  px         
-     5     -0.686155  1 C  pz                37     -0.583527  6 Cl pz         
-    19     -0.443951  3 H  s                 33      0.400079  6 Cl pz         
-     3     -0.384632  1 C  px                35     -0.305087  6 Cl px         
-    21      0.291449  4 H  s                 23      0.274570  5 H  s          
+     7      1.768405  1 C  px                 9     -1.667618  1 C  pz         
+    24      0.997063  5 H  s                 22     -0.858078  4 H  s          
+    20     -0.594029  3 H  s                 21     -0.559774  4 H  s          
+     5      0.543201  1 C  pz                 3     -0.467952  1 C  px         
+    23      0.416087  5 H  s                 34      0.408970  6 Cl s          
 
 
  center of mass
  --------------
- x =   0.71925059 y =   0.42051800 z =   1.25034591
+ x =   0.07714619 y =   0.77555178 z =   0.42318219
 
  moments of inertia (a.u.)
  ------------------
-         830.008583475606         -65.566426390533         -54.838775389361
-         -65.566426390533         191.340176328628        -266.884917672705
-         -54.838775389361        -266.884917672705         695.970521796055
+         338.560237249232          27.093627635366          -5.842839939973
+          27.093627635366          47.418787907121         -43.647882995839
+          -5.842839939973         -43.647882995839         314.747822173630
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.64   1.99  0.38  1.50  1.23  1.54
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.38
-    3 H    1     0.67   0.44  0.23
-    4 H    1     0.72   0.48  0.25
-    5 H    1     0.72   0.48  0.25
-    6 Cl  17    17.41   2.00  1.96  5.91  1.10  2.96  0.91  2.58
+    1 C    6     6.94   1.99  0.42  2.17  1.09  1.26
+    2 F    9     9.79   1.98  0.42  2.50  1.55  3.33
+    3 H    1     0.63   0.63  0.01
+    4 H    1     0.82   0.51  0.31
+    5 H    1     0.82   0.57  0.25
+    6 Cl  17    17.00   2.00  1.96  5.91  1.11  3.22  0.87  1.93
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -87127,19 +62659,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -1.732256      0.000000     23.460075
-     1   0 1 0     -2.356312      0.000000     15.895875
-     1   0 0 1     -3.453290      0.000000     41.072173
+     1   1 0 0     -0.224086      0.000000      1.751321
+     1   0 1 0     -2.525862      0.000000     27.001780
+     1   0 0 1     -1.264077      0.000000     12.675880
 
-     2   2 0 0    -21.524162      0.000000     33.572744
-     2   1 1 0     -5.662773      0.000000     40.401834
-     2   1 0 1     -5.181052      0.000000     55.416629
-     2   0 2 0    -41.937904      0.000000    330.170566
-     2   0 1 1    -14.892320      0.000000    143.651329
-     2   0 0 2    -31.300373      0.000000    131.235802
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -18.967271      0.000000      8.334113
+     2   1 1 0      0.711361      0.000000    -11.609088
+     2   1 0 1     -0.808954      0.000000      3.621869
+     2   0 2 0    -33.031202      0.000000    166.375319
+     2   0 1 1     -3.347514      0.000000     30.077085
+     2   0 0 2    -20.706054      0.000000     25.778935
 
                               NWChem Gradients Module
                               -----------------------
@@ -87156,4088 +62685,75 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.082133   1.382423   0.083473    0.004896   0.033393   0.015922
-   2 F       1.535317   4.824392   3.685441    0.000265   0.007688   0.002135
-   3 H       0.737198   2.263147   1.678917   -0.008404  -0.021328  -0.020093
-   4 H       0.798154   1.721765  -1.701745   -0.000413  -0.003667   0.002809
-   5 H      -2.098659   1.310017   0.007092    0.003468  -0.004359   0.000534
-   6 Cl      0.629313  -2.418419   0.436359    0.000188  -0.011726  -0.001308
+   1 C      -0.467744   1.062907  -0.677144    0.357962   0.106855   0.849121
+   2 F      -0.033896   3.893023   1.257643   -0.018039  -0.231861  -0.144707
+   3 H       0.052221   1.791302   0.336010   -0.272210  -0.509691  -0.475316
+   4 H       0.529560   0.949255  -2.289295    0.016906  -0.066275   0.090159
+   5 H      -2.084340   0.655538  -0.219265    0.229271  -0.064791   0.038650
+   6 Cl      0.374436  -1.047586   0.446618   -0.313890   0.765764  -0.357906
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.37   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
-string: finished bead   8 energy=       -595.648707
- string: running bead                     9
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.07327254    1.33095824    0.08663562     2.000
-     2    1.89501935    4.57974680    4.23546134     1.720
-     3    0.73627076    2.28509288    1.68382165     1.300
-     4    0.79215687    1.72088969   -1.70565900     1.300
-     5   -2.09919911    1.31029177   -0.00062795     1.300
-     6    0.69241972   -2.31283776    0.53263584     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   196 )     196
-    2 (     29,   500 )     500
-    3 (      0,     0 )       0
-    4 (     11,   167 )     167
-    5 (     16,   158 )     158
-    6 (     28,   459 )     459
- number of -cosmo- surface points =      105
- molecular surface =     93.097 angstrom**2
- molecular volume  =     57.469 angstrom**3
- G(cav/disp)       =      1.325 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     191.0s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     191.0s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 107 long, buffer is 105
-rtdb_seq_get: "cosmo:qrawe" is 107 long, buffer is 105
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.806D+04 #integrals = 1.750D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6004827173  5.59D-01  2.73D-01    187.4
-                 2     -595.6488456368  1.94D-01  9.96D-02    187.5
-                 3     -595.6506933592  1.33D-02  6.70D-03    187.5
-                 4     -595.6507267838  5.56D-04  4.64D-04    187.6
-                 5     -595.6507258462  1.09D-04  9.33D-05    187.7
-                 6     -595.6507263613  2.07D-05  1.66D-05    187.8
-                 7     -595.6507259078  4.14D-06  2.82D-06    187.8
-                 8     -595.6507260679  1.89D-06  8.27D-07    187.9
-                 9     -595.6507260086  2.89D-07  1.15D-07    188.0
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6507260086
- (electrostatic) solvation energy =       595.6507260086 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.650726008631
-      One-electron energy =  -1003.852748187311
-      Two-electron energy =    319.762699068079
- Nuclear repulsion energy =     82.020769530757
-             COSMO energy =      6.418553579845
-
-        Time for solution =      0.7s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0755
-    2  -25.8067
-    3  -11.2228
-    4  -10.4680
-    5   -7.9317
-    6   -7.9285
-    7   -7.9285
-    8   -1.2323
-    9   -1.0819
-   10   -0.9141
-   11   -0.6064
-   12   -0.6052
-   13   -0.4822
-   14   -0.4339
-   15   -0.4328
-   16   -0.3430
-   17   -0.3429
-   18   -0.3271
-   19    0.1593
-   20    0.3072
-   21    0.3429
-   22    0.4570
-   23    0.7295
-   24    0.8083
-   25    0.8096
-   26    0.8650
-   27    0.9494
-   28    0.9655
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.232283D+00
-              MO Center=  1.0D+00,  2.4D+00,  2.2D+00, r^2= 3.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.828486  2 F  s                 10     -0.253286  2 F  s          
-    11      0.229684  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.081909D+00
-              MO Center=  2.5D-01, -6.9D-01,  2.1D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.504468  6 Cl s                 34      0.408758  6 Cl s          
-    26     -0.401769  6 Cl s                  6      0.320741  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.141298D-01
-              MO Center=  3.5D-02,  2.8D-01,  7.2D-02, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.584803  1 C  s                 34     -0.337029  6 Cl s          
-    30     -0.291743  6 Cl s                 26      0.241937  6 Cl s          
-     1     -0.184931  1 C  s                  2      0.184254  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.063759D-01
-              MO Center=  3.3D-02,  7.5D-01,  2.7D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.304213  1 C  pz                 9      0.264903  1 C  pz         
-    19      0.236194  3 H  s                  3      0.223057  1 C  px         
-     7      0.190760  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.051597D-01
-              MO Center= -9.1D-02,  6.3D-01, -1.6D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.302575  1 C  px                 7      0.243071  1 C  px         
-     5     -0.235630  1 C  pz                21      0.230466  4 H  s          
-    23     -0.199009  5 H  s                  9     -0.193194  1 C  pz         
-    22      0.168645  4 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.822361D-01
-              MO Center=  2.6D-01, -6.8D-01,  2.2D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.482583  6 Cl py                36      0.377859  6 Cl py         
-     8     -0.236804  1 C  py                28     -0.227564  6 Cl py         
-     4     -0.223937  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.338847D-01
-              MO Center=  3.6D-01, -1.1D+00,  3.1D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.507791  6 Cl pz                37      0.466038  6 Cl pz         
-    31      0.266979  6 Cl px                35      0.244948  6 Cl px         
-    29     -0.235391  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.328164D-01
-              MO Center=  3.3D-01, -1.1D+00,  2.5D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.507062  6 Cl px                35      0.466308  6 Cl px         
-    33     -0.279778  6 Cl pz                37     -0.257344  6 Cl pz         
-    27     -0.235013  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.430417D-01
-              MO Center=  1.0D+00,  2.4D+00,  2.2D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.561066  2 F  px                12      0.444986  2 F  px         
-    18     -0.310993  2 F  pz                14     -0.246701  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.429314D-01
-              MO Center=  1.0D+00,  2.4D+00,  2.2D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.495158  2 F  py                13      0.393273  2 F  py         
-    18     -0.333863  2 F  pz                14     -0.264192  2 F  pz         
-    16     -0.242864  2 F  px                12     -0.192343  2 F  px         
-
- Vector   18  Occ=2.000000D+00  E=-3.271279D-01
-              MO Center=  9.3D-01,  2.3D+00,  2.1D+00, r^2= 1.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.422100  2 F  pz                17      0.375439  2 F  py         
-    14      0.342800  2 F  pz                20     -0.333407  3 H  s          
-    13      0.304326  2 F  py                 6      0.301280  1 C  s          
-     9      0.200152  1 C  pz                16      0.190009  2 F  px         
-    12      0.154422  2 F  px         
-
- Vector   19  Occ=0.000000D+00  E= 1.593149D-01
-              MO Center=  1.0D-01,  6.2D-03,  1.2D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.874862  1 C  py                36      0.744878  6 Cl py         
-     6     -0.738411  1 C  s                 34      0.447889  6 Cl s          
-     4      0.348159  1 C  py                32      0.304787  6 Cl py         
-     7     -0.168643  1 C  px                35     -0.154817  6 Cl px         
-
- Vector   20  Occ=0.000000D+00  E= 3.072016D-01
-              MO Center= -3.4D-01,  7.9D-01, -4.2D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.989726  1 C  s                 24     -1.376099  5 H  s          
-    22     -1.356571  4 H  s                  9     -0.627788  1 C  pz         
-     7     -0.413871  1 C  px                 8      0.229810  1 C  py         
-    20     -0.203346  3 H  s                 30      0.175094  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.429147D-01
-              MO Center= -3.2D-01,  7.9D-01, -4.3D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.526333  4 H  s                 24     -1.507555  5 H  s          
-     7     -1.240718  1 C  px                 9      0.740548  1 C  pz         
-     3     -0.243821  1 C  px                 8     -0.178234  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.570007D-01
-              MO Center=  3.8D-01,  1.2D+00,  8.7D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.118568  3 H  s                  9     -1.130120  1 C  pz         
-     6     -0.954933  1 C  s                  7     -0.597800  1 C  px         
-     8     -0.515261  1 C  py                24     -0.348841  5 H  s          
-    22     -0.340291  4 H  s                 15     -0.234876  2 F  s          
-     5     -0.213114  1 C  pz                18      0.197075  2 F  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.294518D-01
-              MO Center=  4.4D-01, -1.6D+00,  3.3D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34     -1.703171  6 Cl s                 30      1.694613  6 Cl s          
-    32     -0.502760  6 Cl py                26     -0.380410  6 Cl s          
-    36      0.316932  6 Cl py                 8     -0.248454  1 C  py         
-    28      0.151831  6 Cl py         
-
- Vector   24  Occ=0.000000D+00  E= 8.083003D-01
-              MO Center=  3.3D-01, -1.0D+00,  2.8D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.035895  6 Cl pz                37     -0.948436  6 Cl pz         
-    31      0.445029  6 Cl px                35     -0.401471  6 Cl px         
-    36     -0.301706  6 Cl py                29     -0.299013  6 Cl pz         
-    32      0.285158  6 Cl py                 9     -0.273287  1 C  pz         
-    19      0.233676  3 H  s                  5      0.176063  1 C  pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.096346D-01
-              MO Center=  3.3D-01, -1.0D+00,  2.6D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.038859  6 Cl px                35     -0.955767  6 Cl px         
-    33     -0.491756  6 Cl pz                37      0.453735  6 Cl pz         
-    27     -0.299720  6 Cl px                 7     -0.278958  1 C  px         
-    23     -0.206659  5 H  s                 21      0.190372  4 H  s          
-     3      0.176573  1 C  px                32      0.169329  6 Cl py         
-
- Vector   26  Occ=0.000000D+00  E= 8.650130D-01
-              MO Center=  2.3D-01, -6.6D-01,  1.9D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.492557  6 Cl py                34      1.312060  6 Cl s          
-     8      1.013830  1 C  py                32     -0.982390  6 Cl py         
-    30     -0.862095  6 Cl s                 35     -0.375486  6 Cl px         
-     4     -0.332245  1 C  py                 6     -0.302252  1 C  s          
-    37     -0.275856  6 Cl pz                28      0.272506  6 Cl py         
-
- Vector   27  Occ=0.000000D+00  E= 9.493947D-01
-              MO Center=  9.6D-02,  4.5D-01,  2.1D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.261185  1 C  px                 9     -0.728694  1 C  pz         
-     3     -0.651459  1 C  px                35     -0.559378  6 Cl px         
-    23      0.470643  5 H  s                 21     -0.463321  4 H  s          
-     5      0.376846  1 C  pz                31      0.359695  6 Cl px         
-    37      0.326105  6 Cl pz                33     -0.210522  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.655179D-01
-              MO Center= -5.8D-02,  3.6D-01, -6.5D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.353827  1 C  pz                 7      0.750958  1 C  px         
-     5     -0.691995  1 C  pz                37     -0.552831  6 Cl pz         
-    19     -0.469755  3 H  s                  3     -0.389948  1 C  px         
-    33      0.345408  6 Cl pz                35     -0.294467  6 Cl px         
-    21      0.290552  4 H  s                 23      0.283671  5 H  s          
-
-
- center of mass
- --------------
- x =   0.85172244 y =   0.39802391 z =   1.45105937
-
- moments of inertia (a.u.)
- ------------------
-         817.185152747292         -84.619432822674         -79.930531636654
-         -84.619432822674         251.977086918666        -287.896717961849
-         -79.930531636654        -287.896717961849         646.462168453608
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.68   1.99  0.37  1.51  1.23  1.58
-    2 F    9     9.85   1.98  0.42  2.47  1.58  3.39
-    3 H    1     0.69   0.44  0.25
-    4 H    1     0.72   0.47  0.25
-    5 H    1     0.72   0.47  0.25
-    6 Cl  17    17.33   2.00  1.96  5.91  1.10  2.97  0.90  2.49
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -2.066085      0.000000     27.815903
-     1   0 1 0     -2.476995      0.000000     15.201503
-     1   0 0 1     -4.026625      0.000000     47.671310
-
-     2   2 0 0    -22.619079      0.000000     46.078908
-     2   1 1 0     -6.946919      0.000000     50.593615
-     2   1 0 1     -7.356111      0.000000     78.358089
-     2   0 2 0    -39.818116      0.000000    300.232116
-     2   0 1 1    -16.581264      0.000000    155.237225
-     2   0 0 2    -35.307085      0.000000    172.064674
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.073273   1.330958   0.086636    0.001820   0.013360   0.006496
-   2 F       1.895019   4.579747   4.235461    0.002839   0.008264   0.007367
-   3 H       0.736271   2.285093   1.683822   -0.004419  -0.011668  -0.011465
-   4 H       0.792157   1.720890  -1.705659    0.000172  -0.001972  -0.000280
-   5 H      -2.099199   1.310292  -0.000628    0.000134  -0.002446  -0.000405
-   6 Cl      0.692420  -2.312838   0.532636   -0.000546  -0.005538  -0.001712
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
-                 ----------------------------------------
-string: finished bead   9 energy=       -595.650726
- string: running bead                    10
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.07361382    1.30019569    0.07990705     2.000
-     2    2.21605032    4.44574124    4.73389298     1.720
-     3    0.72314874    2.34204103    1.68147463     1.300
-     4    0.79198972    1.72089476   -1.70581956     1.300
-     5   -2.10112243    1.31057803   -0.00259963     1.300
-     6    0.78668763   -2.20621707    0.69922333     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   206 )     206
-    2 (     29,   515 )     515
-    3 (      0,     0 )       0
-    4 (     11,   169 )     169
-    5 (     16,   164 )     164
-    6 (     27,   455 )     455
- number of -cosmo- surface points =      103
- molecular surface =     94.689 angstrom**2
- molecular volume  =     58.381 angstrom**3
- G(cav/disp)       =      1.333 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     192.2s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     192.2s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 103
-rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 103
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.767D+04 #integrals = 1.701D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.5861809062  6.17D-01  3.05D-01    188.6
-                 2     -595.6446419206  1.94D-01  1.01D-01    188.7
-                 3     -595.6464603311  4.32D-02  1.69D-02    188.7
-                 4     -595.6466435115  9.28D-04  4.12D-04    188.8
-                 5     -595.6466430162  8.22D-05  6.18D-05    188.8
-                 6     -595.6466437003  1.15D-05  6.88D-06    188.9
-                 7     -595.6466435384  2.36D-06  1.95D-06    189.0
-                 8     -595.6466433788  9.13D-07  3.95D-07    189.0
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6466433788
- (electrostatic) solvation energy =       595.6466433788 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.646643378849
-      One-electron energy =  -1002.866127437579
-      Two-electron energy =    319.249153358330
- Nuclear repulsion energy =     81.590012670862
-             COSMO energy =      6.380318029538
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0814
-    2  -25.7950
-    3  -11.2269
-    4  -10.4747
-    5   -7.9385
-    6   -7.9350
-    7   -7.9350
-    8   -1.2225
-    9   -1.0941
-   10   -0.9134
-   11   -0.6084
-   12   -0.6027
-   13   -0.4946
-   14   -0.4368
-   15   -0.4364
-   16   -0.3338
-   17   -0.3338
-   18   -0.3208
-   19    0.1677
-   20    0.3073
-   21    0.3414
-   22    0.4132
-   23    0.7284
-   24    0.8061
-   25    0.8075
-   26    0.8594
-   27    0.9518
-   28    0.9662
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.222459D+00
-              MO Center=  1.2D+00,  2.4D+00,  2.5D+00, r^2= 3.7D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.833227  2 F  s                 10     -0.253754  2 F  s          
-    11      0.228817  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.094064D+00
-              MO Center=  2.8D-01, -6.4D-01,  2.7D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.505277  6 Cl s                 26     -0.400806  6 Cl s          
-    34      0.399065  6 Cl s                  6      0.323132  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.134092D-01
-              MO Center=  4.6D-02,  2.8D-01,  8.8D-02, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.584933  1 C  s                 34     -0.342032  6 Cl s          
-    30     -0.294405  6 Cl s                 26      0.243162  6 Cl s          
-     1     -0.183613  1 C  s                  2      0.181162  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.084442D-01
-              MO Center= -1.3D-01,  6.0D-01, -1.2D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.330009  1 C  px                 7      0.271475  1 C  px         
-    23     -0.215468  5 H  s                 21      0.212050  4 H  s          
-     5     -0.188409  1 C  pz                 9     -0.154702  1 C  pz         
-    24     -0.154437  5 H  s                 22      0.151777  4 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.027493D-01
-              MO Center=  8.4D-02,  7.1D-01,  2.4D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.328678  1 C  pz                 9      0.288081  1 C  pz         
-    19      0.234179  3 H  s                  3      0.172891  1 C  px         
-     7      0.151829  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.946020D-01
-              MO Center=  2.9D-01, -6.2D-01,  2.8D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.467590  6 Cl py                36      0.347371  6 Cl py         
-     8     -0.246856  1 C  py                 4     -0.238055  1 C  py         
-    28     -0.219956  6 Cl py         
-
- Vector   14  Occ=2.000000D+00  E=-4.368114D-01
-              MO Center=  3.7D-01, -1.0D+00,  3.2D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.511912  6 Cl px                35      0.466856  6 Cl px         
-    33     -0.269215  6 Cl pz                37     -0.245483  6 Cl pz         
-    27     -0.236735  6 Cl px         
-
- Vector   15  Occ=2.000000D+00  E=-4.364052D-01
-              MO Center=  4.0D-01, -9.8D-01,  3.8D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.505637  6 Cl pz                37      0.461307  6 Cl pz         
-    31      0.242617  6 Cl px                29     -0.233806  6 Cl pz         
-    35      0.221553  6 Cl px                32      0.150862  6 Cl py         
-
- Vector   16  Occ=2.000000D+00  E=-3.338344D-01
-              MO Center=  1.2D+00,  2.4D+00,  2.5D+00, r^2= 4.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.595275  2 F  px                12      0.470401  2 F  px         
-    18     -0.239294  2 F  pz                14     -0.189129  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.337762D-01
-              MO Center=  1.2D+00,  2.4D+00,  2.5D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.544084  2 F  py                13      0.430067  2 F  py         
-    18     -0.341232  2 F  pz                14     -0.269597  2 F  pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.207678D-01
-              MO Center=  1.1D+00,  2.3D+00,  2.4D+00, r^2= 9.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.466899  2 F  pz                14      0.372649  2 F  pz         
-    17      0.321889  2 F  py                20     -0.319044  3 H  s          
-     6      0.267147  1 C  s                 13      0.256906  2 F  py         
-    16      0.228174  2 F  px                12      0.182137  2 F  px         
-     9      0.176233  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.677155D-01
-              MO Center=  1.3D-01, -4.3D-02,  1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.874866  1 C  s                  8     -0.875066  1 C  py         
-    36     -0.788862  6 Cl py                34     -0.509152  6 Cl s          
-     4     -0.332668  1 C  py                32     -0.304151  6 Cl py         
-    35      0.195025  6 Cl px                 7      0.191559  1 C  px         
-
- Vector   20  Occ=0.000000D+00  E= 3.072619D-01
-              MO Center= -3.3D-01,  8.0D-01, -3.9D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.989058  1 C  s                 24     -1.361042  5 H  s          
-    22     -1.338117  4 H  s                  9     -0.586381  1 C  pz         
-     7     -0.402442  1 C  px                 8      0.310123  1 C  py         
-    20     -0.285210  3 H  s                 30      0.182548  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.413956D-01
-              MO Center= -3.2D-01,  7.8D-01, -4.4D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.530615  4 H  s                 24     -1.507843  5 H  s          
-     7     -1.246846  1 C  px                 9      0.742856  1 C  pz         
-     3     -0.243874  1 C  px                 8     -0.179077  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.131632D-01
-              MO Center=  3.6D-01,  1.2D+00,  8.4D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.961938  3 H  s                  9     -1.087941  1 C  pz         
-     6     -0.787183  1 C  s                  7     -0.570779  1 C  px         
-     8     -0.511203  1 C  py                24     -0.387545  5 H  s          
-    22     -0.382548  4 H  s                  5     -0.219681  1 C  pz         
-    18      0.171004  2 F  pz                15     -0.154691  2 F  s          
-
- Vector   23  Occ=0.000000D+00  E= 7.284277D-01
-              MO Center=  5.0D-01, -1.5D+00,  4.3D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34     -1.739902  6 Cl s                 30      1.702299  6 Cl s          
-    32     -0.496756  6 Cl py                26     -0.378877  6 Cl s          
-    36      0.283735  6 Cl py                 8     -0.273120  1 C  py         
-    28      0.150596  6 Cl py         
-
- Vector   24  Occ=0.000000D+00  E= 8.060906D-01
-              MO Center=  3.7D-01, -9.7D-01,  3.4D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.000965  6 Cl px                35     -0.925284  6 Cl px         
-    33     -0.579428  6 Cl pz                37      0.535720  6 Cl pz         
-    27     -0.288409  6 Cl px                 7     -0.241648  1 C  px         
-    23     -0.196429  5 H  s                 21      0.195062  4 H  s          
-    29      0.166951  6 Cl pz                 3      0.161468  1 C  px         
-
- Vector   25  Occ=0.000000D+00  E= 8.075206D-01
-              MO Center=  3.8D-01, -1.0D+00,  3.5D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.000189  6 Cl pz                37     -0.930155  6 Cl pz         
-    31      0.533607  6 Cl px                35     -0.495184  6 Cl px         
-    32      0.316434  6 Cl py                36     -0.302728  6 Cl py         
-    29     -0.287902  6 Cl pz                 9     -0.206567  1 C  pz         
-    19      0.204554  3 H  s                 27     -0.153622  6 Cl px         
-
- Vector   26  Occ=0.000000D+00  E= 8.594157D-01
-              MO Center=  3.0D-01, -7.1D-01,  2.9D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.549370  6 Cl py                34      1.379015  6 Cl s          
-    32     -1.007743  6 Cl py                 8      0.982014  1 C  py         
-    30     -0.884895  6 Cl s                  6     -0.389856  1 C  s          
-    35     -0.389996  6 Cl px                 4     -0.289893  1 C  py         
-    37     -0.287825  6 Cl pz                28      0.279993  6 Cl py         
-
- Vector   27  Occ=0.000000D+00  E= 9.517941D-01
-              MO Center=  1.0D-01,  4.5D-01,  2.3D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.280825  1 C  px                 9     -0.756566  1 C  pz         
-     3     -0.652425  1 C  px                35     -0.564830  6 Cl px         
-    21     -0.469687  4 H  s                 23      0.469342  5 H  s          
-     5      0.385691  1 C  pz                31      0.345675  6 Cl px         
-    37      0.334097  6 Cl pz                33     -0.204576  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.662332D-01
-              MO Center= -6.2D-02,  3.8D-01, -7.2D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.321210  1 C  pz                 7      0.732208  1 C  px         
-     5     -0.691000  1 C  pz                37     -0.535982  6 Cl pz         
-    19     -0.488127  3 H  s                  3     -0.386185  1 C  px         
-     8      0.351714  1 C  py                33      0.314294  6 Cl pz         
-    35     -0.296590  6 Cl px                23      0.291222  5 H  s          
-
-
- center of mass
- --------------
- x =   0.98762605 y =   0.41064950 z =   1.67151682
-
- moments of inertia (a.u.)
- ------------------
-         820.545782922767         -97.656183296970        -104.445520313672
-         -97.656183296970         309.266622139767        -300.787577447645
-        -104.445520313672        -300.787577447645         617.918848209487
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.70   1.99  0.37  1.52  1.23  1.60
-    2 F    9     9.88   1.98  0.41  2.47  1.59  3.42
-    3 H    1     0.71   0.44  0.27
-    4 H    1     0.72   0.47  0.25
-    5 H    1     0.72   0.47  0.25
-    6 Cl  17    17.27   2.00  1.96  5.91  1.11  2.98  0.89  2.43
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -2.412338      0.000000     32.290476
-     1   0 1 0     -2.619419      0.000000     15.680669
-     1   0 0 1     -4.627507      0.000000     54.944331
-
-     2   2 0 0    -23.857703      0.000000     60.316249
-     2   1 1 0     -8.224902      0.000000     58.891230
-     2   1 0 1     -9.807799      0.000000    103.601234
-     2   0 2 0    -38.803437      0.000000    280.934533
-     2   0 1 1    -18.461697      0.000000    164.808624
-     2   0 0 2    -39.740631      0.000000    215.774705
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.073614   1.300196   0.079907   -0.005689  -0.008878  -0.011855
-   2 F       2.216050   4.445741   4.733893    0.005743   0.008314   0.012107
-   3 H       0.723149   2.342041   1.681475    0.000625  -0.000238   0.000324
-   4 H       0.791990   1.720895  -1.705820   -0.000116   0.000169  -0.000089
-   5 H      -2.101122   1.310578  -0.002600   -0.000375   0.000196  -0.000325
-   6 Cl      0.786688  -2.206217   0.699223   -0.000188   0.000437  -0.000162
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
-                 ----------------------------------------
-string: finished bead  10 energy=       -595.646643
- string: iteration #                    1
- string: Fixed Point step
- string: <g|s>=   4.2778149500652327E-003
- string: <s|s>=   4.2778149500652327E-003
- string: running bead                     2
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.22990839    2.28489218    0.04733242     2.000
-     2   -0.37650412    5.00288172    0.47196855     1.720
-     3    0.81161587    1.82251422    1.69141127     1.300
-     4    0.78731245    1.75602461   -1.65554911     1.300
-     5   -2.05712527    1.35265158    0.02442770     1.300
-     6    0.53942257   -3.42404801    0.20439645     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   173 )     173
-    2 (     23,   366 )     366
-    3 (     10,   136 )     136
-    4 (     10,   143 )     143
-    5 (     14,   135 )     135
-    6 (     28,   509 )     509
- number of -cosmo- surface points =      105
- molecular surface =     90.586 angstrom**2
- molecular volume  =     55.901 angstrom**3
- G(cav/disp)       =      1.313 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     193.3s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     193.3s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.832D+04 #integrals = 1.683D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7544566513  4.66D-02  1.16D-02    189.7
-                 2     -595.7546044326  8.91D-04  2.82D-04    189.7
-                 3     -595.7546053481  5.96D-05  2.36D-05    189.8
-                 4     -595.7546051107  1.69D-06  5.69D-07    189.9
-                 5     -595.7546051613  4.64D-07  1.67D-07    189.9
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7546051613
- (electrostatic) solvation energy =       595.7546051613 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.754605161315
-      One-electron energy =  -1002.219654670117
-      Two-electron energy =    318.575790854711
- Nuclear repulsion energy =     81.352985816414
-             COSMO energy =      6.536272837676
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9726
-    2  -26.1021
-    3  -11.2228
-    4  -10.3615
-    5   -7.8244
-    6   -7.8244
-    7   -7.8243
-    8   -1.5220
-    9   -0.9480
-   10   -0.9252
-   11   -0.6572
-   12   -0.6449
-   13   -0.6078
-   14   -0.5068
-   15   -0.5052
-   16   -0.3628
-   17   -0.3626
-   18   -0.3593
-   19    0.3010
-   20    0.3302
-   21    0.3644
-   22    0.3828
-   23    0.7414
-   24    0.8687
-   25    0.8709
-   26    0.8786
-   27    0.9533
-   28    0.9606
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    9  Occ=2.000000D+00  E=-9.479723D-01
-              MO Center=  1.7D-01, -9.2D-01,  9.2D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.468028  6 Cl s                 30      0.464596  6 Cl s          
-    26     -0.388590  6 Cl s                  6      0.302296  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.252211D-01
-              MO Center=  8.1D-03,  3.6D-01,  7.5D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.491506  1 C  s                 34     -0.317504  6 Cl s          
-    30     -0.301918  6 Cl s                 26      0.255638  6 Cl s          
-    15     -0.230285  2 F  s                  2      0.179448  1 C  s          
-     1     -0.169603  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.572227D-01
-              MO Center= -1.5D-01,  1.9D+00,  1.5D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.312408  2 F  pz                14      0.289886  2 F  pz         
-     5      0.236211  1 C  pz                 9      0.211439  1 C  pz         
-    16      0.208961  2 F  px                12      0.193069  2 F  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.449317D-01
-              MO Center= -1.9D-01,  2.0D+00,  8.4D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.358266  2 F  px                12      0.331585  2 F  px         
-     7      0.228682  1 C  px                 3      0.221575  1 C  px         
-    18     -0.213838  2 F  pz                14     -0.197891  2 F  pz         
-
- Vector   13  Occ=2.000000D+00  E=-6.078053D-01
-              MO Center= -1.6D-01,  2.2D+00,  2.1D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.453213  2 F  py                13      0.380968  2 F  py         
-     4     -0.258506  1 C  py                18      0.204610  2 F  pz         
-    14      0.178207  2 F  pz                 8     -0.152367  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-5.068490D-01
-              MO Center= -2.4D-01,  1.7D+00, -1.6D-02, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.391547  2 F  px                12      0.329571  2 F  px         
-     3     -0.269246  1 C  px                24      0.222512  5 H  s          
-    22     -0.206883  4 H  s                 23      0.203822  5 H  s          
-    18     -0.190764  2 F  pz                21     -0.188602  4 H  s          
-    14     -0.160425  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-5.051814D-01
-              MO Center= -3.6D-02,  1.8D+00,  2.7D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.384290  2 F  pz                14      0.324485  2 F  pz         
-     5     -0.267580  1 C  pz                19     -0.230145  3 H  s          
-    20     -0.209175  3 H  s                 16      0.207459  2 F  px         
-    12      0.174892  2 F  px                 9     -0.152201  1 C  pz         
-
- Vector   16  Occ=2.000000D+00  E=-3.628314D-01
-              MO Center=  2.8D-01, -1.8D+00,  1.1D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.579084  6 Cl pz                33      0.548193  6 Cl pz         
-    29     -0.262396  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.626473D-01
-              MO Center=  2.8D-01, -1.8D+00,  1.1D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.579485  6 Cl px                31      0.548943  6 Cl px         
-    27     -0.262715  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.593352D-01
-              MO Center=  2.8D-01, -1.8D+00,  1.1D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.575068  6 Cl py                32      0.551870  6 Cl py         
-    28     -0.263334  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 3.009743D-01
-              MO Center= -1.6D-02,  1.1D+00,  1.8D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.647437  1 C  s                 20     -1.202928  3 H  s          
-     8     -0.932902  1 C  py                22     -0.806091  4 H  s          
-    24     -0.809358  5 H  s                 15      0.331508  2 F  s          
-     4     -0.247704  1 C  py                 7      0.225112  1 C  px         
-    17     -0.217345  2 F  py                 9      0.156282  1 C  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.302057D-01
-              MO Center= -2.7D-01,  1.0D+00, -3.4D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.431610  1 C  s                 22     -1.067973  4 H  s          
-    24     -0.990379  5 H  s                  9     -0.649592  1 C  pz         
-    15     -0.384252  2 F  s                  7     -0.378737  1 C  px         
-    17      0.354536  2 F  py                20      0.350927  3 H  s          
-     8      0.256952  1 C  py                13      0.191962  2 F  py         
-
- Vector   21  Occ=0.000000D+00  E= 3.643564D-01
-              MO Center= -3.5D-01,  8.3D-01, -3.7D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.505500  5 H  s                 22      1.430550  4 H  s          
-     7     -1.191540  1 C  px                 9      0.653396  1 C  pz         
-     3     -0.282417  1 C  px                 8     -0.166806  1 C  py         
-     5      0.156168  1 C  pz                16      0.150389  2 F  px         
-
- Vector   22  Occ=0.000000D+00  E= 3.828134D-01
-              MO Center=  2.7D-01,  1.1D+00,  6.4D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.726163  3 H  s                  9     -1.087405  1 C  pz         
-     6     -0.755183  1 C  s                 22     -0.548899  4 H  s          
-     7     -0.538579  1 C  px                 8     -0.530977  1 C  py         
-    24     -0.496079  5 H  s                 15      0.431615  2 F  s          
-    17     -0.350740  2 F  py                 5     -0.229910  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.414001D-01
-              MO Center=  2.7D-01, -1.7D+00,  9.7D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.743588  6 Cl s                 34     -1.605036  6 Cl s          
-    26     -0.416982  6 Cl s                  6     -0.386245  1 C  s          
-     4     -0.268569  1 C  py                20      0.178691  3 H  s          
-     8      0.177253  1 C  py                32     -0.172767  6 Cl py         
-    36      0.160795  6 Cl py         
-
- Vector   24  Occ=0.000000D+00  E= 8.687000D-01
-              MO Center=  2.2D-01, -1.5D+00,  1.2D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.042625  6 Cl pz                37     -0.963874  6 Cl pz         
-    31     -0.497766  6 Cl px                 9     -0.488162  1 C  pz         
-    35      0.460815  6 Cl px                29     -0.303011  6 Cl pz         
-    21     -0.267846  4 H  s                  7      0.208114  1 C  px         
-    32     -0.182797  6 Cl py                22     -0.171812  4 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.708646D-01
-              MO Center=  2.6D-01, -1.5D+00,  8.1D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.060718  6 Cl px                35     -0.981994  6 Cl px         
-    33      0.501429  6 Cl pz                 7     -0.468147  1 C  px         
-    37     -0.464561  6 Cl pz                27     -0.308141  6 Cl px         
-     9     -0.265547  1 C  pz                23     -0.239009  5 H  s          
-    19      0.183802  3 H  s                 24     -0.175956  5 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 8.785788D-01
-              MO Center=  1.8D-01, -1.0D+00,  8.0D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.033279  6 Cl py                36     -0.923724  6 Cl py         
-     4     -0.502599  1 C  py                 8      0.401778  1 C  py         
-     6     -0.326409  1 C  s                 28     -0.302295  6 Cl py         
-    20      0.181717  3 H  s                 33      0.177553  6 Cl pz         
-    37     -0.167267  6 Cl pz                19      0.153892  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.533376D-01
-              MO Center= -1.5D-01,  9.2D-01, -1.1D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.183884  1 C  pz                 7      0.782952  1 C  px         
-     5     -0.623512  1 C  pz                19     -0.504686  3 H  s          
-     3     -0.426916  1 C  px                33      0.351116  6 Cl pz         
-    37     -0.351293  6 Cl pz                23      0.297383  5 H  s          
-    21      0.238462  4 H  s                 31      0.219737  6 Cl px         
-
- Vector   28  Occ=0.000000D+00  E= 9.605608D-01
-              MO Center= -4.7D-02,  9.5D-01,  1.4D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.104001  1 C  px                 9     -0.750214  1 C  pz         
-     3     -0.611849  1 C  px                21     -0.482310  4 H  s          
-    23      0.446680  5 H  s                  5      0.413566  1 C  pz         
-    35     -0.338827  6 Cl px                31      0.335738  6 Cl px         
-    37      0.236468  6 Cl pz                33     -0.234848  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.12305028 y =   0.11161225 z =   0.24268345
-
- moments of inertia (a.u.)
- ------------------
-         962.877442343521         107.544800965688           1.692016542616
-         107.544800965688          25.314098658447         -20.024852570298
-           1.692016542616         -20.024852570298         973.586123520353
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.21   1.99  0.38  1.53  1.03  1.28
-    2 F    9     9.46   1.98  0.44  2.45  1.55  3.03
-    3 H    1     0.77   0.50  0.27
-    4 H    1     0.79   0.48  0.30
-    5 H    1     0.79   0.48  0.30
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.14
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.461371      0.000000      3.943999
-     1   0 1 0      2.195749      0.000000      5.457663
-     1   0 0 1     -0.372003      0.000000      8.066741
-
-     2   2 0 0    -20.463884      0.000000     12.049895
-     2   1 1 0      2.541324      0.000000    -51.424347
-     2   1 0 1     -0.009102      0.000000      0.228868
-     2   0 2 0    -40.638768      0.000000    464.128451
-     2   0 1 1     -0.135974      0.000000     10.210525
-     2   0 0 2    -20.205145      0.000000      8.330767
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.229908   2.284892   0.047332   -0.004792  -0.016026  -0.011756
-   2 F      -0.376504   5.002882   0.471969    0.011950   0.013152   0.023636
-   3 H       0.811616   1.822514   1.691411   -0.006290   0.023230  -0.004825
-   4 H       0.787312   1.756025  -1.655549    0.001956  -0.013623  -0.004979
-   5 H      -2.057125   1.352652   0.024428   -0.002211  -0.013497  -0.002514
-   6 Cl      0.539423  -3.424048   0.204396   -0.000613   0.006764   0.000438
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.36   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.36   |
-                 ----------------------------------------
-string: finished bead   2 energy=       -595.754605
- string: running bead                     3
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.21120496    2.17738127    0.04593599     2.000
-     2   -0.06949131    5.04706038    0.99853849     1.720
-     3    0.81157144    1.82334403    1.69201374     1.300
-     4    0.78363651    1.73422874   -1.69407222     1.300
-     5   -2.08391260    1.33855536   -0.00268302     1.300
-     6    0.54122176   -3.20846638    0.24425256     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   170 )     170
-    2 (     24,   374 )     374
-    3 (      9,   115 )     115
-    4 (     10,   145 )     145
-    5 (     14,   134 )     134
-    6 (     28,   498 )     498
- number of -cosmo- surface points =      103
- molecular surface =     89.244 angstrom**2
- molecular volume  =     55.102 angstrom**3
- G(cav/disp)       =      1.306 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     194.2s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     194.2s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 103
-rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 103
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.904D+04 #integrals = 1.717D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7216296791  6.72D-02  1.99D-02    190.5
-                 2     -595.7219770940  1.92D-03  8.00D-04    190.6
-                 3     -595.7219775225  1.59D-04  6.78D-05    190.7
-                 4     -595.7219779798  1.45D-05  5.92D-06    190.8
-                 5     -595.7219778800  1.42D-06  4.09D-07    190.8
-                 6     -595.7219778666  1.13D-06  3.89D-07    190.9
-                 7     -595.7219778873  2.63D-07  8.37D-08    190.9
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7219778873
- (electrostatic) solvation energy =       595.7219778873 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.721977887251
-      One-electron energy =  -1002.281926046113
-      Two-electron energy =    318.771020585213
- Nuclear repulsion energy =     81.224557766328
-             COSMO energy =      6.564369807321
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9736
-    2  -26.0719
-    3  -11.2301
-    4  -10.3625
-    5   -7.8254
-    6   -7.8253
-    7   -7.8253
-    8   -1.4692
-    9   -0.9538
-   10   -0.9233
-   11   -0.6431
-   12   -0.6149
-   13   -0.5556
-   14   -0.5131
-   15   -0.4970
-   16   -0.3639
-   17   -0.3636
-   18   -0.3583
-   19    0.2524
-   20    0.3083
-   21    0.3599
-   22    0.3761
-   23    0.7403
-   24    0.8654
-   25    0.8682
-   26    0.8962
-   27    0.9519
-   28    0.9585
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.469248D+00
-              MO Center= -3.9D-02,  2.6D+00,  5.0D-01, r^2= 4.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.787174  2 F  s                 10     -0.247870  2 F  s          
-    11      0.236744  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.538140D-01
-              MO Center=  1.5D-01, -6.9D-01,  1.0D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.444193  6 Cl s                 34      0.443322  6 Cl s          
-    26     -0.370702  6 Cl s                  6      0.337595  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.233277D-01
-              MO Center=  4.9D-02,  1.4D-01,  9.4D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.484052  1 C  s                 34     -0.352110  6 Cl s          
-    30     -0.330757  6 Cl s                 26      0.280950  6 Cl s          
-    15     -0.185957  2 F  s                  2      0.176031  1 C  s          
-     1     -0.165910  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.430522D-01
-              MO Center= -5.8D-02,  1.6D+00,  2.3D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.276934  1 C  pz                17     -0.236348  2 F  py         
-     9      0.215763  1 C  pz                13     -0.209743  2 F  py         
-    18      0.184636  2 F  pz                19      0.183434  3 H  s          
-    14      0.171760  2 F  pz                 3      0.155478  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.148706D-01
-              MO Center= -1.3D-01,  1.7D+00,  1.1D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.302137  2 F  px                12      0.276713  2 F  px         
-     3      0.261479  1 C  px                 7      0.253866  1 C  px         
-    18     -0.175086  2 F  pz                21      0.161937  4 H  s          
-    23     -0.161305  5 H  s                 14     -0.160404  2 F  pz         
-     5     -0.153568  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-5.556452D-01
-              MO Center= -4.2D-02,  2.3D+00,  4.3D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.395795  2 F  pz                14      0.339933  2 F  pz         
-    17      0.294347  2 F  py                13      0.244715  2 F  py         
-     4     -0.205112  1 C  py                16      0.182826  2 F  px         
-     8     -0.176010  1 C  py                12      0.158108  2 F  px         
-
- Vector   14  Occ=2.000000D+00  E=-5.131325D-01
-              MO Center= -1.2D-01,  2.0D+00,  2.1D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.428918  2 F  px                12      0.365915  2 F  px         
-    18     -0.245298  2 F  pz                 3     -0.222361  1 C  px         
-    14     -0.209260  2 F  pz                22     -0.191108  4 H  s          
-    24      0.191937  5 H  s                 23      0.169526  5 H  s          
-    21     -0.167443  4 H  s          
-
- Vector   15  Occ=2.000000D+00  E=-4.969549D-01
-              MO Center=  2.0D-02,  1.9D+00,  4.4D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.353421  2 F  py                13      0.293201  2 F  py         
-    18     -0.276459  2 F  pz                14     -0.237367  2 F  pz         
-     5      0.218033  1 C  pz                16     -0.210296  2 F  px         
-    19      0.205763  3 H  s                 12     -0.179115  2 F  px         
-
- Vector   16  Occ=2.000000D+00  E=-3.638768D-01
-              MO Center=  2.8D-01, -1.7D+00,  1.3D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.532264  6 Cl pz                33      0.504354  6 Cl pz         
-    29     -0.241364  6 Cl pz                35      0.226612  6 Cl px         
-    31      0.214751  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.636392D-01
-              MO Center=  2.8D-01, -1.7D+00,  1.3D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.535495  6 Cl px                31      0.507638  6 Cl px         
-    27     -0.242898  6 Cl px                37     -0.222925  6 Cl pz         
-    33     -0.211296  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.583361D-01
-              MO Center=  2.8D-01, -1.6D+00,  1.4D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.572676  6 Cl py                32      0.545915  6 Cl py         
-    28     -0.260652  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 2.523554D-01
-              MO Center= -1.0D-01,  1.4D+00,  1.0D-01, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.760849  1 C  py                20      0.584395  3 H  s          
-    15     -0.410763  2 F  s                 17      0.408460  2 F  py         
-     4      0.367811  1 C  py                 9     -0.285043  1 C  pz         
-     7     -0.260657  1 C  px                13      0.242322  2 F  py         
-    18      0.187049  2 F  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.082937D-01
-              MO Center= -1.9D-01,  8.0D-01, -2.2D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.213563  1 C  s                 22     -1.231330  4 H  s          
-    24     -1.212961  5 H  s                 20     -0.836011  3 H  s          
-     8     -0.470593  1 C  py                 9     -0.208163  1 C  pz         
-     1     -0.163861  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.599443D-01
-              MO Center= -3.4D-01,  8.2D-01, -4.0D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.485804  5 H  s                 22      1.446497  4 H  s          
-     7     -1.180201  1 C  px                 9      0.664999  1 C  pz         
-     3     -0.277468  1 C  px                 8     -0.160213  1 C  py         
-     5      0.157922  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.761246D-01
-              MO Center=  2.9D-01,  9.7D-01,  6.5D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.949010  3 H  s                  9     -1.278932  1 C  pz         
-    22     -0.715036  4 H  s                  7     -0.686215  1 C  px         
-    24     -0.669434  5 H  s                  6     -0.544255  1 C  s          
-     8     -0.317531  1 C  py                 5     -0.249198  1 C  pz         
-    15      0.232815  2 F  s                 17     -0.216787  2 F  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.402547D-01
-              MO Center=  2.8D-01, -1.7D+00,  1.2D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.746278  6 Cl s                 34     -1.600182  6 Cl s          
-    26     -0.419210  6 Cl s                  6     -0.336446  1 C  s          
-     4     -0.244664  1 C  py                32     -0.199371  6 Cl py         
-    36      0.196294  6 Cl py                 8      0.186259  1 C  py         
-    20      0.151697  3 H  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.653609D-01
-              MO Center=  2.1D-01, -1.2D+00,  1.4D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.874195  6 Cl pz                37     -0.804107  6 Cl pz         
-    31     -0.729002  6 Cl px                35      0.670381  6 Cl px         
-     9     -0.481286  1 C  pz                 7      0.347127  1 C  px         
-    21     -0.281756  4 H  s                 29     -0.254372  6 Cl pz         
-    27      0.212129  6 Cl px                 5      0.173005  1 C  pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.682026D-01
-              MO Center=  2.2D-01, -1.2D+00,  6.6D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.871675  6 Cl px                35     -0.804145  6 Cl px         
-    33      0.734967  6 Cl pz                37     -0.678452  6 Cl pz         
-     7     -0.493302  1 C  px                 9     -0.475535  1 C  pz         
-    27     -0.253448  6 Cl px                20      0.252005  3 H  s          
-    19      0.242482  3 H  s                 23     -0.218789  5 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 8.962048D-01
-              MO Center=  2.0D-01, -1.1D+00,  1.1D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.089265  6 Cl py                36     -0.977251  6 Cl py         
-     4     -0.423093  1 C  py                 8      0.325019  1 C  py         
-    28     -0.317850  6 Cl py                 6     -0.285132  1 C  s          
-    19      0.160950  3 H  s                 31     -0.154412  6 Cl px         
-    23      0.150049  5 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.518968D-01
-              MO Center= -1.2D-01,  7.5D-01, -1.4D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.146850  1 C  pz                 7      0.848474  1 C  px         
-     5     -0.589400  1 C  pz                 3     -0.465172  1 C  px         
-    19     -0.449044  3 H  s                 37     -0.398052  6 Cl pz         
-    33      0.392617  6 Cl pz                23      0.327095  5 H  s          
-    35     -0.281444  6 Cl px                31      0.278070  6 Cl px         
-
- Vector   28  Occ=0.000000D+00  E= 9.584721D-01
-              MO Center= -3.6D-02,  7.8D-01,  1.4D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.004711  1 C  px                 9     -0.795203  1 C  pz         
-     3     -0.568642  1 C  px                21     -0.485684  4 H  s          
-     5      0.440546  1 C  pz                23      0.415295  5 H  s          
-    35     -0.398941  6 Cl px                31      0.389122  6 Cl px         
-    37      0.308137  6 Cl pz                33     -0.301691  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.21131377 y =   0.21383610 z =   0.40669696
-
- moments of inertia (a.u.)
- ------------------
-         921.266619676967          75.972573331366           2.689480803772
-          75.972573331366          28.869705110624         -63.686788246262
-           2.689480803772         -63.686788246262         919.294581454183
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.28   1.99  0.39  1.49  1.07  1.34
-    2 F    9     9.47   1.98  0.44  2.44  1.55  3.06
-    3 H    1     0.74   0.50  0.24
-    4 H    1     0.77   0.48  0.29
-    5 H    1     0.77   0.48  0.29
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.13
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.581973      0.000000      6.819414
-     1   0 1 0      1.756494      0.000000      8.840031
-     1   0 0 1     -0.669553      0.000000     13.410014
-
-     2   2 0 0    -20.290325      0.000000     10.906190
-     2   1 1 0      1.914517      0.000000    -35.386798
-     2   1 0 1     -0.051965      0.000000      1.615837
-     2   0 2 0    -40.640363      0.000000    440.827526
-     2   0 1 1     -1.269097      0.000000     32.778406
-     2   0 0 2    -20.401148      0.000000     15.733379
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.211205   2.177381   0.045936   -0.009222  -0.045841  -0.027195
-   2 F      -0.069491   5.047060   0.998538    0.022542   0.035103   0.047400
-   3 H       0.811571   1.823344   1.692014   -0.010730   0.041564  -0.008375
-   4 H       0.783637   1.734229  -1.694072    0.000621  -0.021255  -0.007285
-   5 H      -2.083913   1.338555  -0.002683   -0.002386  -0.021010  -0.005640
-   6 Cl      0.541222  -3.208466   0.244253   -0.000826   0.011439   0.001096
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
-                 ----------------------------------------
-string: finished bead   3 energy=       -595.721978
+ string: finished bead   3 energy=       -594.907527
  string: running bead                     4
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.19370266    1.97464396    0.03137564     2.000
-     2    0.20438041    5.10517123    1.47737702     1.720
-     3    0.80952663    1.88499411    1.70250081     1.300
-     4    0.79386760    1.71698669   -1.72025726     1.300
-     5   -2.11107248    1.31846315   -0.00899289     1.300
-     6    0.52953220   -3.06540955    0.24623383     2.050
+     1   -0.48130073    1.11461692   -0.71130593     2.000
+     2   -0.45636305    3.01573311    0.78775996     1.720
+     3    0.08838164    1.54979738    0.21854103     1.300
+     4    0.54236643    0.94307273   -2.24290925     1.300
+     5   -1.86314751    0.72370642    0.15562720     1.300
+     6    0.14853412   -0.48940469    0.22144927     2.050
  number of segments per atom =         32
- number of   points per atom =        640
+ number of   points per atom =         32
  atom (   nspa,  nppa )
  ----------------------
-    1 (     20,   174 )     174
-    2 (     24,   394 )     394
-    3 (      8,   106 )     106
-    4 (      9,   146 )     146
-    5 (     14,   138 )     138
-    6 (     28,   491 )     491
- number of -cosmo- surface points =      103
- molecular surface =     90.009 angstrom**2
- molecular volume  =     55.526 angstrom**3
- G(cav/disp)       =      1.310 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     195.2s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     195.2s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.916D+04 #integrals = 1.728D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6736667642  7.47D-02  2.15D-02    191.6
-                 2     -595.6741553313  3.30D-03  1.66D-03    191.6
-                 3     -595.6741585874  3.38D-04  1.65D-04    191.7
-                 4     -595.6741592028  5.00D-05  2.33D-05    191.8
-                 5     -595.6741590874  5.94D-06  2.25D-06    191.9
-                 6     -595.6741591693  4.63D-07  2.54D-07    191.9
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6741591693
- (electrostatic) solvation energy =       595.6741591693 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.674159169298
-      One-electron energy =  -1000.934264558619
-      Two-electron energy =    318.296213352291
- Nuclear repulsion energy =     80.416330922330
-             COSMO energy =      6.547561114700
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9803
-    2  -26.0076
-    3  -11.2441
-    4  -10.3694
-    5   -7.8323
-    6   -7.8320
-    7   -7.8320
-    8   -1.3981
-    9   -0.9668
-   10   -0.9258
-   11   -0.6377
-   12   -0.6078
-   13   -0.4911
-   14   -0.4901
-   15   -0.4598
-   16   -0.3692
-   17   -0.3688
-   18   -0.3579
-   19    0.1741
-   20    0.3040
-   21    0.3558
-   22    0.3714
-   23    0.7405
-   24    0.8545
-   25    0.8565
-   26    0.9173
-   27    0.9473
-   28    0.9490
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.398105D+00
-              MO Center=  1.0D-01,  2.6D+00,  7.6D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.801725  2 F  s                 10     -0.250554  2 F  s          
-    11      0.237760  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.668406D-01
-              MO Center=  1.2D-01, -5.1D-01,  8.8D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.422014  6 Cl s                 34      0.410986  6 Cl s          
-     6      0.372734  1 C  s                 26     -0.349901  6 Cl s          
-
- Vector   10  Occ=2.000000D+00  E=-9.258477D-01
-              MO Center=  7.1D-02, -9.4D-02,  8.0D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.465728  1 C  s                 34     -0.388548  6 Cl s          
-    30     -0.360321  6 Cl s                 26      0.306926  6 Cl s          
-     2      0.176792  1 C  s                  1     -0.161643  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.377297D-01
-              MO Center= -1.2D-03,  1.3D+00,  2.5D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.324749  1 C  pz                 9      0.237084  1 C  pz         
-    19      0.232289  3 H  s                 17     -0.196330  2 F  py         
-     3      0.188462  1 C  px                13     -0.174841  2 F  py         
-    20      0.153817  3 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.078193D-01
-              MO Center= -1.8D-01,  1.1D+00, -1.2D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.332104  1 C  px                 7      0.264586  1 C  px         
-    21      0.219646  4 H  s                 23     -0.218058  5 H  s          
-     5     -0.197671  1 C  pz                 9     -0.157449  1 C  pz         
-    22      0.156146  4 H  s                 24     -0.154697  5 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.911107D-01
-              MO Center=  9.4D-02,  2.5D+00,  7.0D-01, r^2= 9.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.513563  2 F  pz                14      0.436042  2 F  pz         
-    16      0.268156  2 F  px                12      0.227846  2 F  px         
-
- Vector   14  Occ=2.000000D+00  E=-4.901337D-01
-              MO Center=  7.7D-02,  2.6D+00,  7.0D-01, r^2= 8.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.531058  2 F  px                12      0.451096  2 F  px         
-    18     -0.275196  2 F  pz                14     -0.233684  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.598223D-01
-              MO Center=  1.0D-01,  1.8D+00,  5.7D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.493481  2 F  py                13      0.410137  2 F  py         
-     8     -0.201319  1 C  py                 4     -0.154656  1 C  py         
-    32      0.155372  6 Cl py         
-
- Vector   16  Occ=2.000000D+00  E=-3.691984D-01
-              MO Center=  2.8D-01, -1.6D+00,  1.3D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.531501  6 Cl pz                33      0.507300  6 Cl pz         
-    29     -0.242379  6 Cl pz                35      0.225091  6 Cl px         
-    31      0.214675  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.688413D-01
-              MO Center=  2.8D-01, -1.6D+00,  1.3D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.533688  6 Cl px                31      0.509890  6 Cl px         
-    27     -0.243544  6 Cl px                37     -0.220915  6 Cl pz         
-    33     -0.211053  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.578838D-01
-              MO Center=  2.6D-01, -1.2D+00,  2.0D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.557155  6 Cl py                32      0.522114  6 Cl py         
-    28     -0.249697  6 Cl py                17     -0.196526  2 F  py         
-    13     -0.155892  2 F  py         
-
- Vector   19  Occ=0.000000D+00  E= 1.740932D-01
-              MO Center= -8.6D-02,  1.3D+00,  1.2D-01, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.679427  1 C  py                 4      0.416569  1 C  py         
-    17      0.332090  2 F  py                15     -0.262472  2 F  s          
-    13      0.215790  2 F  py                18      0.207759  2 F  pz         
-     6      0.188157  1 C  s                 20      0.161409  3 H  s          
-    36      0.159938  6 Cl py         
-
- Vector   20  Occ=0.000000D+00  E= 3.039954D-01
-              MO Center= -2.2D-01,  8.0D-01, -2.5D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.197803  1 C  s                 22     -1.240426  4 H  s          
-    24     -1.229949  5 H  s                 20     -0.766938  3 H  s          
-     8     -0.375837  1 C  py                 9     -0.241582  1 C  pz         
-     1     -0.158681  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.558034D-01
-              MO Center= -3.3D-01,  8.0D-01, -4.4D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.523244  4 H  s                 24     -1.507063  5 H  s          
-     7     -1.193293  1 C  px                 9      0.733810  1 C  pz         
-     3     -0.265982  1 C  px                 5      0.162579  1 C  pz         
-     8     -0.160124  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 3.714307D-01
-              MO Center=  3.2D-01,  9.5D-01,  7.3D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.111987  3 H  s                  9     -1.315570  1 C  pz         
-     7     -0.783459  1 C  px                24     -0.729680  5 H  s          
-    22     -0.670647  4 H  s                  6     -0.538591  1 C  s          
-     5     -0.230004  1 C  pz                 8     -0.186906  1 C  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.404932D-01
-              MO Center=  3.0D-01, -1.7D+00,  1.3D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.752312  6 Cl s                 34     -1.605110  6 Cl s          
-    26     -0.420319  6 Cl s                  6     -0.295768  1 C  s          
-    32     -0.254476  6 Cl py                36      0.247160  6 Cl py         
-     4     -0.194978  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.544561D-01
-              MO Center=  1.3D-01, -1.0D+00,  1.1D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.070459  6 Cl pz                37     -0.972292  6 Cl pz         
-     9     -0.767945  1 C  pz                29     -0.312309  6 Cl pz         
-    21     -0.302190  4 H  s                  5      0.297862  1 C  pz         
-    19      0.221082  3 H  s                 22     -0.216201  4 H  s          
-    20      0.204723  3 H  s                 31     -0.203322  6 Cl px         
-
- Vector   25  Occ=0.000000D+00  E= 8.565082D-01
-              MO Center=  2.4D-01, -1.0D+00,  7.1D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.062309  6 Cl px                35     -0.967199  6 Cl px         
-     7     -0.721910  1 C  px                27     -0.309747  6 Cl px         
-    23     -0.306709  5 H  s                  3      0.288590  1 C  px         
-    24     -0.230306  5 H  s                 33      0.199319  6 Cl pz         
-     9     -0.197158  1 C  pz                19      0.194013  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 9.172517D-01
-              MO Center=  2.2D-01, -1.2D+00,  1.1D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.141996  6 Cl py                36     -1.067894  6 Cl py         
-    28     -0.329925  6 Cl py                 4     -0.253423  1 C  py         
-     6     -0.253252  1 C  s                 21      0.201325  4 H  s          
-    23      0.200919  5 H  s                 19      0.198384  3 H  s          
-    30      0.192202  6 Cl s                 31     -0.187741  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.473252D-01
-              MO Center=  6.6D-02,  5.1D-01, -2.0D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.300390  1 C  px                 3     -0.707812  1 C  px         
-    35     -0.596784  6 Cl px                31      0.576956  6 Cl px         
-    23      0.503359  5 H  s                 19     -0.242875  3 H  s          
-     9      0.231760  1 C  pz                21     -0.166200  4 H  s          
-    27     -0.162642  6 Cl px                24      0.158144  5 H  s          
-
- Vector   28  Occ=0.000000D+00  E= 9.489652D-01
-              MO Center= -1.6D-01,  4.6D-01,  2.8D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.335658  1 C  pz                 5     -0.697214  1 C  pz         
-    37     -0.614008  6 Cl pz                33      0.593009  6 Cl pz         
-    21      0.477667  4 H  s                 19     -0.305669  3 H  s          
-     4      0.190920  1 C  py                29     -0.167134  6 Cl pz         
-    22      0.165714  4 H  s                 20     -0.151655  3 H  s          
-
-
- center of mass
- --------------
- x =   0.28357363 y =   0.26744047 z =   0.53670783
-
- moments of inertia (a.u.)
- ------------------
-         903.533509387036          46.655369140498           0.245208332689
-          46.655369140498          40.917857901476        -107.982486978833
-           0.245208332689        -107.982486978833         885.192758750055
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.34   1.99  0.41  1.45  1.10  1.39
-    2 F    9     9.54   1.98  0.44  2.43  1.56  3.12
-    3 H    1     0.70   0.49  0.21
-    4 H    1     0.74   0.48  0.26
-    5 H    1     0.74   0.48  0.26
-    6 Cl  17    17.95   2.00  1.96  5.91  1.05  2.94  0.99  3.10
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.712909      0.000000      9.171577
-     1   0 1 0      1.077150      0.000000     10.602886
-     1   0 0 1     -1.036517      0.000000     17.643873
-
-     2   2 0 0    -20.016368      0.000000     11.110127
-     2   1 1 0      1.094939      0.000000    -20.393710
-     2   1 0 1     -0.247781      0.000000      4.929214
-     2   0 2 0    -42.433124      0.000000    425.944371
-     2   0 1 1     -3.166052      0.000000     55.664059
-     2   0 0 2    -20.870230      0.000000     26.538296
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.193703   1.974644   0.031376   -0.011350  -0.043299  -0.028839
-   2 F       0.204380   5.105171   1.477377    0.023686   0.029454   0.047712
-   3 H       0.809527   1.884994   1.702501   -0.012681   0.039125  -0.012765
-   4 H       0.793868   1.716987  -1.720257   -0.002105  -0.019426  -0.002322
-   5 H      -2.111072   1.318463  -0.008993    0.003065  -0.018411  -0.005643
-   6 Cl      0.529532  -3.065410   0.246234   -0.000615   0.012558   0.001857
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
-                 ----------------------------------------
-string: finished bead   4 energy=       -595.674159
- string: running bead                     5
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.17039253    1.73868914    0.01676735     2.000
-     2    0.46103796    5.14358419    1.92428439     1.720
-     3    0.79558190    1.99292382    1.70521105     1.300
-     4    0.80102538    1.70685173   -1.73428833     1.300
-     5   -2.12664237    1.30766883   -0.01109568     1.300
-     6    0.52189589   -2.93422240    0.24577160     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   172 )     172
-    2 (     24,   417 )     417
-    3 (      8,    85 )      85
-    4 (     11,   151 )     151
-    5 (     14,   140 )     140
-    6 (     28,   485 )     485
- number of -cosmo- surface points =      104
- molecular surface =     90.229 angstrom**2
- molecular volume  =     55.647 angstrom**3
- G(cav/disp)       =      1.311 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     196.2s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     196.2s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.903D+04 #integrals = 1.737D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6402521249  8.59D-02  2.41D-02    192.5
-                 2     -595.6409401676  4.36D-03  3.29D-03    192.6
-                 3     -595.6409473520  6.34D-04  4.99D-04    192.7
-                 4     -595.6409477758  1.12D-04  8.33D-05    192.7
-                 5     -595.6409476498  2.01D-05  1.34D-05    192.8
-                 6     -595.6409478221  3.10D-06  1.90D-06    192.9
-                 7     -595.6409477905  5.26D-07  2.10D-07    193.0
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6409477905
- (electrostatic) solvation energy =       595.6409477905 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.640947790534
-      One-electron energy =  -1000.563066452568
-      Two-electron energy =    318.266024744913
- Nuclear repulsion energy =     80.169873923658
-             COSMO energy =      6.486219993463
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9995
-    2  -25.9174
-    3  -11.2539
-    4  -10.3887
-    5   -7.8518
-    6   -7.8509
-    7   -7.8509
-    8   -1.3248
-    9   -0.9891
-   10   -0.9307
-   11   -0.6392
-   12   -0.6242
-   13   -0.4287
-   14   -0.4280
-   15   -0.4197
-   16   -0.3827
-   17   -0.3824
-   18   -0.3529
-   19    0.1281
-   20    0.2999
-   21    0.3520
-   22    0.3868
-   23    0.7390
-   24    0.8357
-   25    0.8396
-   26    0.9223
-   27    0.9415
-   28    0.9507
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.324836D+00
-              MO Center=  2.4D-01,  2.7D+00,  1.0D+00, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.813663  2 F  s                 10     -0.251569  2 F  s          
-    11      0.233913  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.891279D-01
-              MO Center=  1.3D-01, -5.7D-01,  7.5D-02, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.436507  6 Cl s                 34      0.409249  6 Cl s          
-     6      0.366923  1 C  s                 26     -0.358212  6 Cl s          
-
- Vector   10  Occ=2.000000D+00  E=-9.306503D-01
-              MO Center=  5.2D-02, -5.3D-02,  5.1D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.481736  1 C  s                 34     -0.383694  6 Cl s          
-    30     -0.350168  6 Cl s                 26      0.298591  6 Cl s          
-     2      0.188508  1 C  s                  1     -0.168196  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.391900D-01
-              MO Center=  2.5D-02,  1.1D+00,  2.5D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.346066  1 C  pz                 9      0.258040  1 C  pz         
-    19      0.249735  3 H  s                  3      0.203833  1 C  px         
-     7      0.153215  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.241631D-01
-              MO Center= -1.9D-01,  8.7D-01, -1.9D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.348648  1 C  px                 7      0.254735  1 C  px         
-    21      0.233908  4 H  s                 23     -0.230397  5 H  s          
-     5     -0.211427  1 C  pz                22      0.161696  4 H  s          
-    24     -0.159500  5 H  s                  9     -0.154665  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.287024D-01
-              MO Center=  2.1D-01,  1.3D+00,  6.5D-01, r^2= 4.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.370866  2 F  pz                14      0.306204  2 F  pz         
-    32      0.283366  6 Cl py                16      0.272146  2 F  px         
-    36      0.253488  6 Cl py                12      0.224697  2 F  px         
-     8     -0.217738  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.280318D-01
-              MO Center=  2.4D-01,  2.7D+00,  1.0D+00, r^2= 5.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.513721  2 F  px                12      0.422820  2 F  px         
-    18     -0.354584  2 F  pz                14     -0.291956  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.196850D-01
-              MO Center=  2.2D-01,  1.9D+00,  8.0D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.436576  2 F  py                13      0.361185  2 F  py         
-    18     -0.253921  2 F  pz                16     -0.215702  2 F  px         
-    14     -0.209795  2 F  pz                32      0.208799  6 Cl py         
-    36      0.209181  6 Cl py                12     -0.178273  2 F  px         
-
- Vector   16  Occ=2.000000D+00  E=-3.827211D-01
-              MO Center=  2.8D-01, -1.5D+00,  1.4D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.532556  6 Cl pz                33      0.521120  6 Cl pz         
-    29     -0.247611  6 Cl pz                35      0.201024  6 Cl px         
-    31      0.196200  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.824374D-01
-              MO Center=  2.7D-01, -1.5D+00,  1.3D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.534697  6 Cl px                31      0.523845  6 Cl px         
-    27     -0.248824  6 Cl px                37     -0.198615  6 Cl pz         
-    33     -0.194688  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.529263D-01
-              MO Center=  2.6D-01,  3.8D-01,  5.3D-01, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.450974  6 Cl py                32      0.405736  6 Cl py         
-    17     -0.372879  2 F  py                13     -0.298128  2 F  py         
-    18     -0.198481  2 F  pz                28     -0.194495  6 Cl py         
-    14     -0.155939  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.281481D-01
-              MO Center= -4.7D-02,  9.7D-01,  1.0D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.706288  1 C  py                 4      0.438264  1 C  py         
-    36      0.272476  6 Cl py                17      0.214691  2 F  py         
-    32      0.182190  6 Cl py                18      0.179004  2 F  pz         
-
- Vector   20  Occ=0.000000D+00  E= 2.998918D-01
-              MO Center= -2.9D-01,  7.9D-01, -3.5D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.169097  1 C  s                 22     -1.298125  4 H  s          
-    24     -1.303914  5 H  s                 20     -0.537455  3 H  s          
-     9     -0.373667  1 C  pz                 7     -0.199549  1 C  px         
-     8     -0.174872  1 C  py                 1     -0.157401  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.520318D-01
-              MO Center= -3.4D-01,  7.9D-01, -4.7D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.578133  4 H  s                 24     -1.556607  5 H  s          
-     7     -1.241683  1 C  px                 9      0.753786  1 C  pz         
-     3     -0.260985  1 C  px                 8     -0.166613  1 C  py         
-     5      0.157896  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.868118D-01
-              MO Center=  3.9D-01,  1.0D+00,  8.5D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.226185  3 H  s                  9     -1.306869  1 C  pz         
-     7     -0.765278  1 C  px                 6     -0.714076  1 C  s          
-    24     -0.622252  5 H  s                 22     -0.579637  4 H  s          
-     5     -0.212104  1 C  pz                 8     -0.213027  1 C  py         
-    15     -0.150620  2 F  s          
-
- Vector   23  Occ=0.000000D+00  E= 7.390401D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.4D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.745850  6 Cl s                 34     -1.612576  6 Cl s          
-    26     -0.415183  6 Cl s                 32     -0.326740  6 Cl py         
-    36      0.297638  6 Cl py                 6     -0.245454  1 C  s          
-     4     -0.154993  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.356641D-01
-              MO Center=  1.2D-01, -9.1D-01,  5.8D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.018361  6 Cl pz                37     -0.908779  6 Cl pz         
-     9     -0.760932  1 C  pz                 5      0.324563  1 C  pz         
-    29     -0.297879  6 Cl pz                19      0.295818  3 H  s          
-    31      0.290627  6 Cl px                35     -0.259720  6 Cl px         
-     7     -0.228847  1 C  px                21     -0.226389  4 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.396033D-01
-              MO Center=  2.3D-01, -8.9D-01,  1.3D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.011588  6 Cl px                35     -0.906786  6 Cl px         
-     7     -0.719050  1 C  px                 3      0.308589  1 C  px         
-    23     -0.306526  5 H  s                 33     -0.297810  6 Cl pz         
-    27     -0.295568  6 Cl px                37      0.267078  6 Cl pz         
-    21      0.237597  4 H  s                 24     -0.210829  5 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 9.222992D-01
-              MO Center=  1.4D-01, -9.2D-01,  3.5D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36     -1.160432  6 Cl py                32      1.119580  6 Cl py         
-    34     -0.453039  6 Cl s                 30      0.417196  6 Cl s          
-    21      0.317746  4 H  s                 28     -0.317748  6 Cl py         
-     9      0.311091  1 C  pz                23      0.308005  5 H  s          
-     8     -0.299974  1 C  py                 7      0.201864  1 C  px         
-
- Vector   27  Occ=0.000000D+00  E= 9.415449D-01
-              MO Center=  9.1D-02,  3.2D-01,  1.5D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.203042  1 C  px                35     -0.628282  6 Cl px         
-     3     -0.616334  1 C  px                31      0.580398  6 Cl px         
-     9     -0.561951  1 C  pz                23      0.431331  5 H  s          
-    21     -0.386944  4 H  s                 37      0.302198  6 Cl pz         
-     5      0.287526  1 C  pz                33     -0.279743  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.506992D-01
-              MO Center= -7.4D-02,  1.5D-01, -6.7D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.211659  1 C  pz                 5     -0.620608  1 C  pz         
-    37     -0.620133  6 Cl pz                 7      0.575179  1 C  px         
-    33      0.572701  6 Cl pz                19     -0.416396  3 H  s          
-     3     -0.324874  1 C  px                35     -0.317690  6 Cl px         
-    31      0.299672  6 Cl px                32     -0.252811  6 Cl py         
-
-
- center of mass
- --------------
- x =   0.35410832 y =   0.30474219 z =   0.65680416
-
- moments of inertia (a.u.)
- ------------------
-         890.896250893131          19.324139007948          -5.250949032844
-          19.324139007948          59.767029226863        -149.791008809170
-          -5.250949032844        -149.791008809170         853.335038952383
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.36   1.99  0.44  1.42  1.12  1.39
-    2 F    9     9.68   1.98  0.43  2.45  1.57  3.25
-    3 H    1     0.66   0.47  0.19
-    4 H    1     0.72   0.48  0.23
-    5 H    1     0.72   0.48  0.23
-    6 Cl  17    17.86   2.00  1.96  5.91  1.06  2.94  0.98  3.02
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.886570      0.000000     11.469181
-     1   0 1 0     -0.012465      0.000000     11.850056
-     1   0 0 1     -1.565549      0.000000     21.557108
-
-     2   2 0 0    -19.829591      0.000000     12.514786
-     2   1 1 0     -0.239364      0.000000     -6.296344
-     2   1 0 1     -0.731988      0.000000     10.138936
-     2   0 2 0    -44.895051      0.000000    411.205689
-     2   0 1 1     -6.126106      0.000000     77.418536
-     2   0 0 2    -22.043350      0.000000     40.270007
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.170393   1.738689   0.016767   -0.010932  -0.002803  -0.019321
-   2 F       0.461038   5.143584   1.924284    0.013221   0.010124   0.025218
-   3 H       0.795582   1.992924   1.705211   -0.008382   0.015478  -0.011330
-   4 H       0.801025   1.706852  -1.734288   -0.003752  -0.014079   0.005470
-   5 H      -2.126642   1.307669  -0.011096    0.009234  -0.013048  -0.002655
-   6 Cl      0.521896  -2.934222   0.245772    0.000613   0.004328   0.002618
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
-string: finished bead   5 energy=       -595.640948
- string: running bead                     6
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.14518890    1.53718510    0.01563549     2.000
-     2    0.74136048    5.11045843    2.40499101     1.720
-     3    0.77244713    2.10110196    1.69848171     1.300
-     4    0.80133524    1.70612493   -1.73548767     1.300
-     5   -2.13033512    1.30602932   -0.01212075     1.300
-     6    0.51757925   -2.77925242    0.25074556     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   167 )     167
-    2 (     26,   434 )     434
-    3 (      5,    60 )      60
-    4 (     11,   155 )     155
-    5 (     16,   148 )     148
-    6 (     28,   478 )     478
- number of -cosmo- surface points =      108
- molecular surface =     89.814 angstrom**2
- molecular volume  =     55.370 angstrom**3
- G(cav/disp)       =      1.309 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     197.3s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     197.3s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.908D+04 #integrals = 1.766D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6352263752  9.87D-02  3.01D-02    193.6
-                 2     -595.6361376148  4.73D-03  2.97D-03    193.7
-                 3     -595.6361449699  7.59D-04  4.83D-04    193.7
-                 4     -595.6361450084  1.51D-04  9.98D-05    193.8
-                 5     -595.6361442360  2.60D-05  1.55D-05    193.9
-                 6     -595.6361444050  1.74D-06  1.28D-06    194.0
-                 7     -595.6361442987  9.11D-07  3.85D-07    194.1
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6361442987
- (electrostatic) solvation energy =       595.6361442987 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.636144298687
-      One-electron energy =  -1001.719155527093
-      Two-electron energy =    318.869164615132
- Nuclear repulsion energy =     80.761792940647
-             COSMO energy =      6.452053672626
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0286
-    2  -25.8534
-    3  -11.2436
-    4  -10.4181
-    5   -7.8814
-    6   -7.8798
-    7   -7.8798
-    8   -1.2768
-    9   -1.0165
-   10   -0.9279
-   11   -0.6254
-   12   -0.6237
-   13   -0.4299
-   14   -0.4039
-   15   -0.4026
-   16   -0.3814
-   17   -0.3760
-   18   -0.3418
-   19    0.1207
-   20    0.3017
-   21    0.3517
-   22    0.4238
-   23    0.7351
-   24    0.8201
-   25    0.8250
-   26    0.9068
-   27    0.9434
-   28    0.9592
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.276759D+00
-              MO Center=  3.9D-01,  2.7D+00,  1.3D+00, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.819820  2 F  s                 10     -0.251905  2 F  s          
-    11      0.230486  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.016478D+00
-              MO Center=  1.6D-01, -7.8D-01,  8.5D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.479616  6 Cl s                 34      0.433139  6 Cl s          
-    26     -0.389734  6 Cl s                  6      0.324470  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.278989D-01
-              MO Center=  7.5D-03,  1.8D-01,  2.1D-02, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.535001  1 C  s                 34     -0.341832  6 Cl s          
-    30     -0.303810  6 Cl s                 26      0.258549  6 Cl s          
-     2      0.199437  1 C  s                  1     -0.182157  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.254331D-01
-              MO Center=  1.2D-02,  9.8D-01,  2.8D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.325679  1 C  pz                 9      0.258736  1 C  pz         
-    19      0.245858  3 H  s                  3      0.231803  1 C  px         
-     7      0.182329  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.236896D-01
-              MO Center= -1.5D-01,  7.9D-01, -2.1D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.326821  1 C  px                21      0.243777  4 H  s          
-     5     -0.240820  1 C  pz                 7      0.238493  1 C  px         
-    23     -0.217341  5 H  s                  9     -0.179135  1 C  pz         
-    22      0.168384  4 H  s                 24     -0.152287  5 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.298944D-01
-              MO Center=  2.3D-01, -5.2D-01,  2.7D-01, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.462772  6 Cl py                36      0.430908  6 Cl py         
-    28     -0.220245  6 Cl py                 8     -0.198762  1 C  py         
-    17      0.153951  2 F  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.038519D-01
-              MO Center=  2.8D-01, -1.3D+00,  1.6D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.496190  6 Cl pz                37      0.487283  6 Cl pz         
-    31      0.271017  6 Cl px                35      0.266217  6 Cl px         
-    29     -0.233804  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.026271D-01
-              MO Center=  2.7D-01, -1.4D+00,  1.3D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.499306  6 Cl px                35      0.490413  6 Cl px         
-    33     -0.272360  6 Cl pz                37     -0.267522  6 Cl pz         
-    27     -0.235162  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.813768D-01
-              MO Center=  3.9D-01,  2.7D+00,  1.3D+00, r^2= 5.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.562925  2 F  px                12      0.452115  2 F  px         
-    18     -0.292621  2 F  pz                14     -0.235572  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.759610D-01
-              MO Center=  3.8D-01,  2.5D+00,  1.2D+00, r^2= 1.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.466027  2 F  pz                14      0.371986  2 F  pz         
-    17     -0.294837  2 F  py                16      0.272854  2 F  px         
-    13     -0.245389  2 F  py                20      0.223649  3 H  s          
-    12      0.218719  2 F  px                 6     -0.173482  1 C  s          
-
- Vector   18  Occ=2.000000D+00  E=-3.418223D-01
-              MO Center=  3.5D-01,  1.8D+00,  1.0D+00, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.486825  2 F  py                13      0.390475  2 F  py         
-    36     -0.272808  6 Cl py                18      0.265699  2 F  pz         
-    32     -0.232173  6 Cl py                 6      0.208992  1 C  s          
-    14      0.210004  2 F  pz                 9      0.150601  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.207278D-01
-              MO Center= -1.1D-02,  5.3D-01,  6.3D-02, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.765693  1 C  py                 4      0.424573  1 C  py         
-    36      0.419340  6 Cl py                32      0.241575  6 Cl py         
-     6     -0.184673  1 C  s                 34      0.158139  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.017438D-01
-              MO Center= -3.4D-01,  7.9D-01, -4.1D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.123540  1 C  s                 24     -1.363473  5 H  s          
-    22     -1.333486  4 H  s                  9     -0.486557  1 C  pz         
-    20     -0.361145  3 H  s                  7     -0.303869  1 C  px         
-     1     -0.152991  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.516884D-01
-              MO Center= -3.4D-01,  8.0D-01, -4.8D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.598767  4 H  s                 24     -1.564927  5 H  s          
-     7     -1.266349  1 C  px                 9      0.761056  1 C  pz         
-     3     -0.254559  1 C  px                 8     -0.172684  1 C  py         
-     5      0.152981  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 4.237526D-01
-              MO Center=  4.2D-01,  1.1D+00,  9.0D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.281830  3 H  s                  9     -1.265956  1 C  pz         
-     6     -0.896366  1 C  s                  7     -0.710346  1 C  px         
-    24     -0.488600  5 H  s                 22     -0.468202  4 H  s          
-     8     -0.334185  1 C  py                15     -0.283897  2 F  s          
-    17      0.264874  2 F  py                 5     -0.198803  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.351214D-01
-              MO Center=  3.2D-01, -1.8D+00,  1.5D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.727872  6 Cl s                 34     -1.625955  6 Cl s          
-    32     -0.406445  6 Cl py                26     -0.404350  6 Cl s          
-    36      0.337896  6 Cl py                 6     -0.206632  1 C  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.201151D-01
-              MO Center=  1.8D-01, -9.6D-01,  9.7D-02, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.003646  6 Cl pz                37     -0.892829  6 Cl pz         
-     9     -0.582999  1 C  pz                31      0.401441  6 Cl px         
-    35     -0.355945  6 Cl px                29     -0.293035  6 Cl pz         
-     5      0.288571  1 C  pz                19      0.286644  3 H  s          
-     7     -0.227506  1 C  px                21     -0.177807  4 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.250161D-01
-              MO Center=  2.3D-01, -9.5D-01,  1.3D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.998667  6 Cl px                35     -0.893020  6 Cl px         
-     7     -0.585159  1 C  px                33     -0.414500  6 Cl pz         
-    37      0.371000  6 Cl pz                27     -0.291193  6 Cl px         
-     3      0.270741  1 C  px                23     -0.270716  5 H  s          
-     9      0.246768  1 C  pz                21      0.240201  4 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 9.068326D-01
-              MO Center=  1.1D-01, -6.5D-01,  2.8D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.259243  6 Cl py                32     -1.056205  6 Cl py         
-    34      0.756947  6 Cl s                  8      0.641489  1 C  py         
-    30     -0.610384  6 Cl s                 21     -0.311075  4 H  s          
-    23     -0.303914  5 H  s                  9     -0.294695  1 C  pz         
-    28      0.294661  6 Cl py                 4     -0.243209  1 C  py         
-
- Vector   27  Occ=0.000000D+00  E= 9.434194D-01
-              MO Center=  9.3D-02,  3.1D-01,  1.7D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.248823  1 C  px                 9     -0.646788  1 C  pz         
-     3     -0.619792  1 C  px                35     -0.616886  6 Cl px         
-    31      0.522589  6 Cl px                23      0.442069  5 H  s          
-    21     -0.410129  4 H  s                 37      0.326146  6 Cl pz         
-     5      0.319678  1 C  pz                33     -0.277471  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.592157D-01
-              MO Center= -7.3D-02,  1.4D-01, -9.4D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.242269  1 C  pz                 5     -0.650566  1 C  pz         
-     7      0.626566  1 C  px                37     -0.628363  6 Cl pz         
-    33      0.529560  6 Cl pz                19     -0.427231  3 H  s          
-     3     -0.355241  1 C  px                35     -0.353383  6 Cl px         
-    31      0.299885  6 Cl px                21      0.238161  4 H  s          
-
-
- center of mass
- --------------
- x =   0.43311096 y =   0.34066552 z =   0.79137275
-
- moments of inertia (a.u.)
- ------------------
-         870.559725307475          -9.028999830481         -14.684491617690
-          -9.028999830481          87.767339210655        -191.418083258264
-         -14.684491617690        -191.418083258264         808.678844515237
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.44   1.99  0.43  1.44  1.17  1.42
-    2 F    9     9.79   1.98  0.42  2.47  1.58  3.34
-    3 H    1     0.64   0.44  0.20
-    4 H    1     0.72   0.48  0.23
-    5 H    1     0.72   0.48  0.23
-    6 Cl  17    17.70   2.00  1.96  5.91  1.07  2.94  0.95  2.87
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.077447      0.000000     14.043405
-     1   0 1 0     -1.166709      0.000000     13.083202
-     1   0 0 1     -2.136994      0.000000     25.952280
-
-     2   2 0 0    -19.959299      0.000000     15.404258
-     2   1 1 0     -1.986645      0.000000      8.512805
-     2   1 0 1     -1.599934      0.000000     18.186440
-     2   0 2 0    -45.402661      0.000000    389.572049
-     2   0 1 1     -9.349074      0.000000     99.504513
-     2   0 0 2    -24.091702      0.000000     59.023054
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.145189   1.537185   0.015635   -0.011039   0.031041  -0.011012
-   2 F       0.741360   5.110458   2.404991    0.004022   0.002101   0.005977
-   3 H       0.772447   2.101102   1.698482   -0.002725  -0.007571  -0.007473
-   4 H       0.801335   1.706125  -1.735488   -0.002801  -0.008402   0.009401
-   5 H      -2.130335   1.306029  -0.012121    0.010538  -0.007805   0.000656
-   6 Cl      0.517579  -2.779252   0.250746    0.002004  -0.009364   0.002451
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
-string: finished bead   6 energy=       -595.636144
- string: running bead                     7
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.12415181    1.40013649    0.02211814     2.000
-     2    1.06892924    5.00218516    2.93107457     1.720
-     3    0.75416436    2.18129061    1.68423922     1.300
-     4    0.79328604    1.70202136   -1.73525747     1.300
-     5   -2.12777969    1.30508480   -0.01705142     1.300
-     6    0.53510178   -2.62132969    0.28675876     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   177 )     177
-    2 (     28,   452 )     452
-    3 (      4,    34 )      34
-    4 (     11,   162 )     162
-    5 (     16,   152 )     152
-    6 (     28,   470 )     470
- number of -cosmo- surface points =      108
- molecular surface =     90.488 angstrom**2
- molecular volume  =     55.826 angstrom**3
- G(cav/disp)       =      1.312 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     198.4s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     198.4s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.888D+04 #integrals = 1.780D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6420080199  1.08D-01  3.17D-02    194.7
-                 2     -595.6430482789  1.05D-02  4.60D-03    194.7
-                 3     -595.6430753041  1.06D-03  8.24D-04    194.8
-                 4     -595.6430747000  2.21D-04  1.79D-04    194.9
-                 5     -595.6430739574  4.43D-05  3.58D-05    195.0
-                 6     -595.6430744624  7.95D-06  5.12D-06    195.1
-                 7     -595.6430743434  1.21D-06  7.66D-07    195.1
-                 8     -595.6430743133  2.73D-07  1.15D-07    195.2
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6430743133
- (electrostatic) solvation energy =       595.6430743133 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.643074313272
-      One-electron energy =  -1003.217265056806
-      Two-electron energy =    319.561330497897
- Nuclear repulsion energy =     81.573779426863
-             COSMO energy =      6.439080818774
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0523
-    2  -25.8285
-    3  -11.2278
-    4  -10.4426
-    5   -7.9061
-    6   -7.9038
-    7   -7.9038
-    8   -1.2558
-    9   -1.0427
-   10   -0.9193
-   11   -0.6130
-   12   -0.6082
-   13   -0.4488
-   14   -0.4199
-   15   -0.4184
-   16   -0.3621
-   17   -0.3598
-   18   -0.3344
-   19    0.1332
-   20    0.3057
-   21    0.3512
-   22    0.4611
-   23    0.7320
-   24    0.8128
-   25    0.8169
-   26    0.8863
-   27    0.9479
-   28    0.9665
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.255766D+00
-              MO Center=  5.6D-01,  2.6D+00,  1.5D+00, r^2= 3.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.821614  2 F  s                 10     -0.252228  2 F  s          
-    11      0.229799  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.042743D+00
-              MO Center=  1.9D-01, -8.3D-01,  1.0D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.501188  6 Cl s                 34      0.435639  6 Cl s          
-    26     -0.403829  6 Cl s                  6      0.305580  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.192788D-01
-              MO Center= -8.1D-03,  2.8D-01,  1.0D-02, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.569574  1 C  s                 34     -0.323207  6 Cl s          
-    30     -0.281639  6 Cl s                 26      0.237767  6 Cl s          
-     2      0.195676  1 C  s                  1     -0.187155  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.130499D-01
-              MO Center= -1.9D-01,  7.1D-01, -1.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.348036  1 C  px                 7      0.264337  1 C  px         
-    23     -0.231921  5 H  s                 21      0.222677  4 H  s          
-     5     -0.187278  1 C  pz                24     -0.167804  5 H  s          
-    22      0.160984  4 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.081558D-01
-              MO Center=  8.2D-02,  9.1D-01,  2.7D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.347389  1 C  pz                 9      0.290572  1 C  pz         
-    19      0.240589  3 H  s                  3      0.175727  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.488187D-01
-              MO Center=  2.2D-01, -7.7D-01,  1.8D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.486654  6 Cl py                36      0.431318  6 Cl py         
-    28     -0.231042  6 Cl py                 8     -0.205982  1 C  py         
-     4     -0.172917  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.198774D-01
-              MO Center=  2.9D-01, -1.3D+00,  1.8D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.507199  6 Cl pz                37      0.481327  6 Cl pz         
-    31      0.271978  6 Cl px                35      0.258107  6 Cl px         
-    29     -0.237184  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.183989D-01
-              MO Center=  2.7D-01, -1.3D+00,  1.4D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.508595  6 Cl px                35      0.482953  6 Cl px         
-    33     -0.273902  6 Cl pz                37     -0.260104  6 Cl pz         
-    27     -0.237719  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.621191D-01
-              MO Center=  5.6D-01,  2.6D+00,  1.5D+00, r^2= 4.5D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.574059  2 F  px                12      0.457280  2 F  px         
-    18     -0.282523  2 F  pz                14     -0.225701  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.597930D-01
-              MO Center=  5.6D-01,  2.6D+00,  1.5D+00, r^2= 6.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.489447  2 F  pz                14      0.385958  2 F  pz         
-    17     -0.301092  2 F  py                16      0.270794  2 F  px         
-    13     -0.247487  2 F  py                12      0.214319  2 F  px         
-    20      0.157788  3 H  s          
-
- Vector   18  Occ=2.000000D+00  E=-3.343516D-01
-              MO Center=  5.0D-01,  2.2D+00,  1.3D+00, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.499366  2 F  py                13      0.405101  2 F  py         
-     6      0.287072  1 C  s                 18      0.279444  2 F  pz         
-    20     -0.229704  3 H  s                 14      0.225341  2 F  pz         
-     9      0.209149  1 C  pz                36     -0.162684  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 1.332419D-01
-              MO Center=  2.4D-02,  2.3D-01,  5.5D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.819993  1 C  py                36      0.559629  6 Cl py         
-     4      0.393828  1 C  py                 6     -0.393599  1 C  s          
-    32      0.279894  6 Cl py                34      0.263903  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.057250D-01
-              MO Center= -3.5D-01,  7.9D-01, -4.4D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.074188  1 C  s                 24     -1.381402  5 H  s          
-    22     -1.357935  4 H  s                  9     -0.563659  1 C  pz         
-     7     -0.362333  1 C  px                20     -0.261900  3 H  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.511921D-01
-              MO Center= -3.4D-01,  7.9D-01, -4.7D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.580010  4 H  s                 24     -1.554072  5 H  s          
-     7     -1.268230  1 C  px                 9      0.757864  1 C  pz         
-     3     -0.248835  1 C  px                 8     -0.174271  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.610993D-01
-              MO Center=  4.1D-01,  1.1D+00,  8.9D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.273564  3 H  s                  9     -1.213507  1 C  pz         
-     6     -0.985895  1 C  s                  7     -0.660808  1 C  px         
-     8     -0.452664  1 C  py                24     -0.391783  5 H  s          
-    22     -0.378230  4 H  s                 15     -0.347639  2 F  s          
-    17      0.315973  2 F  py                 5     -0.197073  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.319956D-01
-              MO Center=  3.4D-01, -1.7D+00,  1.7D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.709161  6 Cl s                 34     -1.647334  6 Cl s          
-    32     -0.463856  6 Cl py                26     -0.393098  6 Cl s          
-    36      0.349378  6 Cl py                 6     -0.183597  1 C  s          
-     8     -0.154561  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.128331D-01
-              MO Center=  2.3D-01, -1.0D+00,  1.5D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.021567  6 Cl pz                37     -0.918537  6 Cl pz         
-    31      0.437762  6 Cl px                 9     -0.414166  1 C  pz         
-    35     -0.390311  6 Cl px                29     -0.296897  6 Cl pz         
-    19      0.263635  3 H  s                  5      0.241961  1 C  pz         
-    36     -0.191883  6 Cl py                32      0.180160  6 Cl py         
-
- Vector   25  Occ=0.000000D+00  E= 8.168602D-01
-              MO Center=  2.5D-01, -1.0D+00,  1.4D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.017494  6 Cl px                35     -0.917981  6 Cl px         
-    33     -0.459052  6 Cl pz                 7     -0.439983  1 C  px         
-    37      0.414692  6 Cl pz                27     -0.295430  6 Cl px         
-    23     -0.239086  5 H  s                  3      0.226807  1 C  px         
-    21      0.219414  4 H  s                  9      0.205250  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.862924D-01
-              MO Center=  1.2D-01, -5.9D-01,  6.0D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.366493  6 Cl py                34      1.024548  6 Cl s          
-    32     -1.011654  6 Cl py                 8      0.870466  1 C  py         
-    30     -0.747947  6 Cl s                  4     -0.337945  1 C  py         
-    28      0.279950  6 Cl py                21     -0.250445  4 H  s          
-    23     -0.248866  5 H  s                 35     -0.242532  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.479294D-01
-              MO Center=  8.3D-02,  3.6D-01,  1.8D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.260114  1 C  px                 9     -0.713618  1 C  pz         
-     3     -0.627321  1 C  px                35     -0.584770  6 Cl px         
-    23      0.454821  5 H  s                 31      0.444653  6 Cl px         
-    21     -0.441148  4 H  s                  5      0.356035  1 C  pz         
-    37      0.338019  6 Cl pz                33     -0.258656  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.664614D-01
-              MO Center= -9.1D-02,  2.5D-01, -1.3D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.275860  1 C  pz                 7      0.704064  1 C  px         
-     5     -0.679968  1 C  pz                37     -0.600281  6 Cl pz         
-    33      0.452680  6 Cl pz                19     -0.417470  3 H  s          
-     3     -0.394369  1 C  px                35     -0.348298  6 Cl px         
-    21      0.277957  4 H  s                 23      0.265708  5 H  s          
-
-
- center of mass
- --------------
- x =   0.53550890 y =   0.36815476 z =   0.95534822
-
- moments of inertia (a.u.)
- ------------------
-         848.291296255874         -37.066591245418         -29.490839768771
-         -37.066591245418         126.918418200336        -229.074667710724
-         -29.490839768771        -229.074667710724         757.155574977923
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.56   1.99  0.40  1.47  1.21  1.49
-    2 F    9     9.82   1.98  0.42  2.47  1.58  3.37
-    3 H    1     0.64   0.43  0.21
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.72   0.48  0.24
-    6 Cl  17    17.54   2.00  1.96  5.91  1.09  2.95  0.93  2.71
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.305637      0.000000     17.391853
-     1   0 1 0     -1.908721      0.000000     14.046277
-     1   0 0 1     -2.658628      0.000000     31.319209
-
-     2   2 0 0    -20.450420      0.000000     20.969159
-     2   1 1 0     -3.674242      0.000000     23.452641
-     2   1 0 1     -2.844573      0.000000     30.720012
-     2   0 2 0    -43.955343      0.000000    363.130431
-     2   0 1 1    -11.898236      0.000000    120.061209
-     2   0 0 2    -26.734442      0.000000     84.569709
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.124152   1.400136   0.022118   -0.008611   0.033587  -0.006520
-   2 F       1.068929   5.002185   2.931075    0.000057   0.004761  -0.000004
-   3 H       0.754164   2.181291   1.684239   -0.000190  -0.014912  -0.004640
-   4 H       0.793286   1.702021  -1.735257   -0.001251  -0.004249   0.008074
-   5 H      -2.127780   1.305085  -0.017051    0.008081  -0.004188   0.002096
-   6 Cl      0.535102  -2.621330   0.286759    0.001915  -0.014998   0.000996
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
-string: finished bead   7 energy=       -595.643074
- string: running bead                     8
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.10984769    1.32869778    0.03084449     2.000
-     2    1.45490897    4.79357218    3.52533379     1.720
-     3    0.74017258    2.22115380    1.67412685     1.300
-     4    0.78403605    1.69910150   -1.73591516     1.300
-     5   -2.12340129    1.30455808   -0.02486274     1.300
-     6    0.56097924   -2.48269700    0.35081548     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   190 )     190
-    2 (     29,   471 )     471
-    3 (      4,    12 )      12
-    4 (     11,   163 )     163
-    5 (     16,   156 )     156
-    6 (     28,   465 )     465
- number of -cosmo- surface points =      109
- molecular surface =     91.636 angstrom**2
- molecular volume  =     56.613 angstrom**3
- G(cav/disp)       =      1.318 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     199.6s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     199.6s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.849D+04 #integrals = 1.780D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6488144706  8.44D-02  3.34D-02    195.8
-                 2     -595.6494617938  6.72D-03  3.38D-03    195.9
-                 3     -595.6494710981  3.12D-04  2.36D-04    196.0
-                 4     -595.6494712306  5.83D-05  4.63D-05    196.0
-                 5     -595.6494711347  6.74D-06  5.15D-06    196.1
-                 6     -595.6494711979  2.33D-06  1.79D-06    196.2
-                 7     -595.6494711195  3.61D-07  1.65D-07    196.2
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6494711195
- (electrostatic) solvation energy =       595.6494711195 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.649471119534
-      One-electron energy =  -1004.137242334409
-      Two-electron energy =    319.956397921760
- Nuclear repulsion energy =     82.092314172628
-             COSMO energy =      6.439059120485
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0665
-    2  -25.8183
-    3  -11.2205
-    4  -10.4579
-    5   -7.9215
-    6   -7.9187
-    7   -7.9187
-    8   -1.2446
-    9   -1.0642
-   10   -0.9137
-   11   -0.6069
-   12   -0.6005
-   13   -0.4669
-   14   -0.4290
-   15   -0.4275
-   16   -0.3531
-   17   -0.3525
-   18   -0.3312
-   19    0.1486
-   20    0.3082
-   21    0.3490
-   22    0.4755
-   23    0.7306
-   24    0.8099
-   25    0.8128
-   26    0.8728
-   27    0.9499
-   28    0.9699
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.244550D+00
-              MO Center=  7.7D-01,  2.5D+00,  1.9D+00, r^2= 3.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.823478  2 F  s                 10     -0.252651  2 F  s          
-    11      0.229997  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.064244D+00
-              MO Center=  2.0D-01, -7.9D-01,  1.3D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.506242  6 Cl s                 34      0.424620  6 Cl s          
-    26     -0.405353  6 Cl s                  6      0.308781  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.136748D-01
-              MO Center= -4.0D-03,  2.8D-01,  1.8D-02, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.583833  1 C  s                 34     -0.326215  6 Cl s          
-    30     -0.282034  6 Cl s                 26      0.235825  6 Cl s          
-     2      0.188937  1 C  s                  1     -0.186954  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.068717D-01
-              MO Center= -1.7D-01,  6.5D-01, -1.7D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.337258  1 C  px                 7      0.264355  1 C  px         
-    23     -0.224028  5 H  s                 21      0.220001  4 H  s          
-     5     -0.190378  1 C  pz                24     -0.164760  5 H  s          
-    22      0.161686  4 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.004899D-01
-              MO Center=  8.3D-02,  8.2D-01,  2.7D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.336852  1 C  pz                 9      0.292284  1 C  pz         
-    19      0.236585  3 H  s                  3      0.178016  1 C  px         
-     7      0.154832  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.669496D-01
-              MO Center=  2.1D-01, -7.6D-01,  1.7D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.489001  6 Cl py                36      0.407203  6 Cl py         
-    28     -0.231346  6 Cl py                 8     -0.221864  1 C  py         
-     4     -0.202459  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.289556D-01
-              MO Center=  3.0D-01, -1.1D+00,  2.3D-01, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.508864  6 Cl pz                37      0.473058  6 Cl pz         
-    31      0.270724  6 Cl px                35      0.251569  6 Cl px         
-    29     -0.236760  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.274549D-01
-              MO Center=  2.7D-01, -1.2D+00,  1.7D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.509754  6 Cl px                35      0.474552  6 Cl px         
-    33     -0.276693  6 Cl pz                37     -0.257601  6 Cl pz         
-    27     -0.237076  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.531347D-01
-              MO Center=  7.7D-01,  2.5D+00,  1.9D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.573467  2 F  px                12      0.455900  2 F  px         
-    18     -0.288076  2 F  pz                14     -0.229358  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.525092D-01
-              MO Center=  7.7D-01,  2.5D+00,  1.9D+00, r^2= 4.7D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.438584  2 F  pz                17     -0.393901  2 F  py         
-    14      0.346066  2 F  pz                13     -0.316467  2 F  py         
-    16      0.255343  2 F  px                12      0.201885  2 F  px         
-
- Vector   18  Occ=2.000000D+00  E=-3.311746D-01
-              MO Center=  6.9D-01,  2.2D+00,  1.7D+00, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.451563  2 F  py                13      0.368741  2 F  py         
-    18      0.341551  2 F  pz                 6      0.311922  1 C  s          
-    20     -0.295929  3 H  s                 14      0.279406  2 F  pz         
-     9      0.221393  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.485700D-01
-              MO Center=  5.3D-02,  6.8D-02,  6.7D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.857751  1 C  py                36      0.669656  6 Cl py         
-     6     -0.581645  1 C  s                  4      0.367876  1 C  py         
-    34      0.364743  6 Cl s                 32      0.297881  6 Cl py         
-    30      0.150735  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.081733D-01
-              MO Center= -3.5D-01,  7.8D-01, -4.5D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.027731  1 C  s                 24     -1.383137  5 H  s          
-    22     -1.368229  4 H  s                  9     -0.610050  1 C  pz         
-     7     -0.394258  1 C  px                20     -0.206646  3 H  s          
-     8      0.196888  1 C  py                30      0.163965  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.490246D-01
-              MO Center= -3.4D-01,  7.8D-01, -4.6D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.555434  4 H  s                 24     -1.539679  5 H  s          
-     7     -1.262460  1 C  px                 9      0.750532  1 C  pz         
-     3     -0.245522  1 C  px                 8     -0.174045  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.754931D-01
-              MO Center=  3.9D-01,  1.1D+00,  8.6D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.191905  3 H  s                  9     -1.160746  1 C  pz         
-     6     -0.981411  1 C  s                  7     -0.620639  1 C  px         
-     8     -0.494815  1 C  py                24     -0.341485  5 H  s          
-    22     -0.333511  4 H  s                 15     -0.326391  2 F  s          
-    17      0.277791  2 F  py                 5     -0.205352  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.305540D-01
-              MO Center=  3.6D-01, -1.7D+00,  2.2D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.697841  6 Cl s                 34     -1.674418  6 Cl s          
-    32     -0.494063  6 Cl py                26     -0.385063  6 Cl s          
-    36      0.338703  6 Cl py                 8     -0.210557  1 C  py         
-     6     -0.165325  1 C  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.098647D-01
-              MO Center=  2.6D-01, -1.0D+00,  2.0D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.036008  6 Cl pz                37     -0.942351  6 Cl pz         
-    31      0.446758  6 Cl px                35     -0.401378  6 Cl px         
-     9     -0.312223  1 C  pz                29     -0.299880  6 Cl pz         
-    36     -0.247099  6 Cl py                19      0.244291  3 H  s          
-    32      0.225738  6 Cl py                 5      0.203794  1 C  pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.127832D-01
-              MO Center=  2.6D-01, -1.0D+00,  1.7D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.033857  6 Cl px                35     -0.942746  6 Cl px         
-    33     -0.477723  6 Cl pz                37      0.436565  6 Cl pz         
-     7     -0.341478  1 C  px                27     -0.299066  6 Cl px         
-    23     -0.217643  5 H  s                 21      0.201715  4 H  s          
-     3      0.194920  1 C  px                 9      0.164369  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.727975D-01
-              MO Center=  1.5D-01, -6.3D-01,  9.9D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.448122  6 Cl py                34      1.203731  6 Cl s          
-    32     -0.992412  6 Cl py                 8      0.977999  1 C  py         
-    30     -0.823476  6 Cl s                  4     -0.349508  1 C  py         
-    35     -0.306346  6 Cl px                28      0.274604  6 Cl py         
-    31      0.225683  6 Cl px                 6     -0.223692  1 C  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.498537D-01
-              MO Center=  8.0D-02,  4.0D-01,  1.9D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.271391  1 C  px                 9     -0.724506  1 C  pz         
-     3     -0.642509  1 C  px                35     -0.568228  6 Cl px         
-    23      0.468058  5 H  s                 21     -0.455004  4 H  s          
-    31      0.392186  6 Cl px                 5      0.365548  1 C  pz         
-    37      0.329066  6 Cl pz                33     -0.228642  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.698723D-01
-              MO Center= -9.8D-02,  3.2D-01, -1.3D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.313026  1 C  pz                 7      0.727155  1 C  px         
-     5     -0.698958  1 C  pz                37     -0.574418  6 Cl pz         
-    19     -0.421676  3 H  s                  3     -0.402107  1 C  px         
-    33      0.390265  6 Cl pz                35     -0.321676  6 Cl px         
-    21      0.303234  4 H  s                 23      0.291612  5 H  s          
-
-
- center of mass
- --------------
- x =   0.65712728 y =   0.36908169 z =   1.15270741
-
- moments of inertia (a.u.)
- ------------------
-         828.094814990691         -65.519966959814         -51.956359430764
-         -65.519966959814         181.907609393868        -262.478577784791
-         -51.956359430764        -262.478577784791         700.765070840943
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.64   1.99  0.38  1.49  1.23  1.55
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.37
-    3 H    1     0.66   0.42  0.24
-    4 H    1     0.73   0.48  0.25
-    5 H    1     0.73   0.48  0.25
-    6 Cl  17    17.42   2.00  1.96  5.91  1.10  2.96  0.91  2.59
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.614631      0.000000     21.372549
-     1   0 1 0     -2.248164      0.000000     14.133301
-     1   0 0 1     -3.236173      0.000000     37.790283
-
-     2   2 0 0    -21.281629      0.000000     30.144502
-     2   1 1 0     -5.286534      0.000000     38.421663
-     2   1 0 1     -4.632312      0.000000     49.417548
-     2   0 2 0    -41.725099      0.000000    331.704311
-     2   0 1 1    -14.068227      0.000000    138.266473
-     2   0 0 2    -30.179795      0.000000    119.766449
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.109848   1.328698   0.030844   -0.005418   0.022523  -0.004120
-   2 F       1.454909   4.793572   3.525334    0.000005   0.007915   0.001497
-   3 H       0.740173   2.221154   1.674127   -0.000156  -0.013355  -0.004067
-   4 H       0.784036   1.699101  -1.735915   -0.000429  -0.002583   0.005403
-   5 H      -2.123401   1.304558  -0.024863    0.005469  -0.002955   0.001933
-   6 Cl      0.560979  -2.482697   0.350815    0.000530  -0.011546  -0.000646
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
-string: finished bead   8 energy=       -595.649471
- string: running bead                     9
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.09740693    1.28596192    0.04302221     2.000
-     2    1.87186276    4.49185863    4.15122215     1.720
-     3    0.73693456    2.22675364    1.67124079     1.300
-     4    0.77499260    1.69742348   -1.73688484     1.300
-     5   -2.12036430    1.30592568   -0.03099462     1.300
-     6    0.61298109   -2.37352943    0.43764039     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   193 )     193
-    2 (     29,   496 )     496
+    1 (     16,     0 )       0
+    2 (     19,     0 )       0
     3 (      0,     0 )       0
-    4 (     11,   168 )     168
-    5 (     16,   161 )     161
-    6 (     28,   461 )     461
- number of -cosmo- surface points =      105
- molecular surface =     92.927 angstrom**2
- molecular volume  =     57.349 angstrom**3
- G(cav/disp)       =      1.325 kcal/mol
+    4 (     11,     0 )       0
+    5 (      9,     0 )       0
+    6 (     21,     0 )       0
+ number of -cosmo- surface points =       76
+ molecular surface =     75.792 angstrom**2
+ molecular volume  =     47.659 angstrom**3
+ G(cav/disp)       =      1.239 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
  ...... end of -cosmo- initialization ......
 
 
@@ -91273,7 +62789,7 @@ string: finished bead   8 energy=       -595.649471
 
 
 
- Forming initial guess at     200.7s
+ Forming initial guess at     158.1s
 
 
  Loading old vectors from job with title :
@@ -91281,7 +62797,7 @@ string: finished bead   8 energy=       -595.649471
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     200.7s
+ Starting SCF solution at     158.1s
 
 
 
@@ -91294,291 +62810,2109 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 109 long, buffer is 105
-rtdb_seq_get: "cosmo:qrawe" is 109 long, buffer is 105
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.817D+04 #integrals = 1.759D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6510794790  5.22D-02  1.88D-02    196.9
-                 2     -595.6513533389  1.31D-03  4.89D-04    196.9
-                 3     -595.6513529179  1.20D-04  8.32D-05    197.0
-                 4     -595.6513529798  1.73D-05  1.36D-05    197.1
-                 5     -595.6513531505  1.64D-06  1.29D-06    197.2
-                 6     -595.6513530557  7.14D-07  2.88D-07    197.2
+                 1     -592.8025559526  6.86D-01  2.18D-01    158.1
+                 2     -592.8214689137  1.33D-01  6.54D-02    158.2
+                 3     -592.8288141358  4.30D-02  2.50D-02    158.3
+                 4     -592.8300869833  1.47D-02  3.54D-03    158.5
+                 5     -592.8301221562  2.18D-03  9.74D-04    158.7
+                 6     -592.8301238320  8.20D-04  3.52D-04    158.9
+                 7     -592.8301241038  3.74D-04  1.52D-04    159.2
+                 8     -592.8301241923  4.88D-05  2.19D-05    159.6
+                 9     -592.8301241941  1.29D-05  7.12D-06    159.9
+                10     -592.8301241945  4.59D-06  2.74D-06    160.1
+                11     -592.8301241929  2.12D-06  1.22D-06    160.3
+                12     -592.8301241937  3.06D-07  1.23D-07    160.4
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6513530557
- (electrostatic) solvation energy =       595.6513530557 (******** kcal/mol)
+                 sol phase energy =      -592.8301241937
+ (electrostatic) solvation energy =       592.8301241937 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.651353055723
-      One-electron energy =  -1004.198372102322
-      Two-electron energy =    319.935175236999
- Nuclear repulsion energy =     82.177019235293
-             COSMO energy =      6.434824574306
+         Total SCF energy =   -592.830124193715
+      One-electron energy =  -1156.643758209401
+      Two-electron energy =    393.581767802902
+ Nuclear repulsion energy =    162.426228332261
+             COSMO energy =      7.805637880522
 
-        Time for solution =      0.5s
+        Time for solution =      2.4s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0753
-    2  -25.8095
-    3  -11.2215
-    4  -10.4678
-    5   -7.9315
-    6   -7.9283
+    1 -104.1044
+    2  -26.0708
+    3  -11.2024
+    4  -10.5668
+    5   -8.0386
+    6   -8.0080
+    7   -8.0069
+    8   -1.9146
+    9   -1.4961
+   10   -1.0200
+   11   -0.9693
+   12   -0.8069
+   13   -0.6750
+   14   -0.6028
+   15   -0.5516
+   16   -0.4090
+   17   -0.2660
+   18   -0.0310
+   19    0.3204
+   20    0.3510
+   21    0.4403
+   22    0.5323
+   23    0.6396
+   24    0.6874
+   25    0.8496
+   26    0.8590
+   27    0.8916
+   28    1.1473
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    9  Occ=2.000000D+00  E=-1.496076D+00
+              MO Center= -1.6D-01,  7.2D-01,  6.3D-02, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.594169  2 F  s                 30     -0.360787  6 Cl s          
+    26      0.312873  6 Cl s                  6     -0.289269  1 C  s          
+     4      0.227570  1 C  py                10     -0.172399  2 F  s          
+    11      0.158793  2 F  s          
+
+ Vector   10  Occ=2.000000D+00  E=-1.019959D+00
+              MO Center= -3.5D-01,  7.2D-01,  6.2D-02, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.408683  2 F  s                 19     -0.328897  3 H  s          
+     3     -0.271132  1 C  px                31     -0.222509  6 Cl px         
+     4     -0.193252  1 C  py                34      0.167191  6 Cl s          
+    30      0.160071  6 Cl s                 23      0.154156  5 H  s          
+
+ Vector   11  Occ=2.000000D+00  E=-9.693070D-01
+              MO Center= -7.7D-02,  6.0D-01, -2.1D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15     -0.293832  2 F  s                  5      0.272115  1 C  pz         
+     3     -0.240903  1 C  px                33      0.216294  6 Cl pz         
+    31     -0.187678  6 Cl px                13     -0.166825  2 F  py         
+     9      0.163024  1 C  pz                23      0.160560  5 H  s          
+    17     -0.151631  2 F  py         
+
+ Vector   12  Occ=2.000000D+00  E=-8.069465D-01
+              MO Center= -4.5D-02,  5.0D-01,  5.3D-02, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.747734  1 C  s                 34     -0.612091  6 Cl s          
+    30     -0.303042  6 Cl s                 20     -0.260431  3 H  s          
+    26      0.227104  6 Cl s                 18     -0.225749  2 F  pz         
+    14     -0.213294  2 F  pz                33     -0.214145  6 Cl pz         
+     2      0.156572  1 C  s          
+
+ Vector   13  Occ=2.000000D+00  E=-6.749758D-01
+              MO Center=  3.8D-03,  3.7D-01,  2.8D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.703677  6 Cl s                 20     -0.337480  3 H  s          
+    18     -0.327700  2 F  pz                14     -0.299854  2 F  pz         
+    32     -0.294923  6 Cl py                 4      0.267774  1 C  py         
+     8      0.202106  1 C  py                30      0.196245  6 Cl s          
+    33      0.171033  6 Cl pz                26     -0.163292  6 Cl s          
+
+ Vector   14  Occ=2.000000D+00  E=-6.028040D-01
+              MO Center= -1.9D-01,  1.4D+00,  3.4D-01, r^2= 9.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.464837  2 F  px                12      0.414730  2 F  px         
+    20      0.289666  3 H  s                 18     -0.242967  2 F  pz         
+    31     -0.235021  6 Cl px                17      0.229965  2 F  py         
+    14     -0.203990  2 F  pz                13      0.198955  2 F  py         
+     6     -0.161649  1 C  s          
+
+ Vector   15  Occ=2.000000D+00  E=-5.515916D-01
+              MO Center= -2.2D-01,  1.0D+00,  1.0D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.418033  2 F  py                13      0.334803  2 F  py         
+    32      0.317932  6 Cl py                16     -0.256326  2 F  px         
+    20     -0.247172  3 H  s                  5      0.236772  1 C  pz         
+    12     -0.230245  2 F  px                 9      0.189379  1 C  pz         
+     6      0.171060  1 C  s                 14     -0.170902  2 F  pz         
+
+ Vector   16  Occ=2.000000D+00  E=-4.090418D-01
+              MO Center= -1.7D-02,  1.9D-01, -1.6D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.484327  6 Cl pz                37      0.424365  6 Cl pz         
+    22      0.265938  4 H  s                 29     -0.217131  6 Cl pz         
+    36      0.201945  6 Cl py                 5     -0.185583  1 C  pz         
+    24      0.186096  5 H  s                 15     -0.184987  2 F  s          
+    32      0.180296  6 Cl py                17      0.179345  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-2.659919D-01
+              MO Center= -8.0D-02,  4.8D-03,  4.7D-02, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.716717  6 Cl px                31      0.485717  6 Cl px         
+     7     -0.378756  1 C  px                24      0.350741  5 H  s          
+     3     -0.326927  1 C  px                20      0.212846  3 H  s          
+    27     -0.209713  6 Cl px                37     -0.200362  6 Cl pz         
+    23      0.197023  5 H  s                 16      0.187062  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.096719D-02
+              MO Center= -3.9D-01,  4.7D-01,  3.7D-02, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.345964  5 H  s                 36     -0.678140  6 Cl py         
+     7      0.610186  1 C  px                34     -0.603044  6 Cl s          
+    15     -0.541702  2 F  s                  8      0.439700  1 C  py         
+    37     -0.428678  6 Cl pz                 9      0.361916  1 C  pz         
+    17      0.341259  2 F  py                 4      0.318466  1 C  py         
+
+ Vector   19  Occ=0.000000D+00  E= 3.204451D-01
+              MO Center=  3.0D-01,  3.3D-01, -1.2D+00, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      2.347210  4 H  s                  9      1.489735  1 C  pz         
+    24     -1.308535  5 H  s                  7     -1.010404  1 C  px         
+     6     -0.974339  1 C  s                 34      0.767993  6 Cl s          
+    20     -0.627512  3 H  s                 37     -0.395338  6 Cl pz         
+    36      0.350972  6 Cl py                 8      0.219971  1 C  py         
+
+ Vector   20  Occ=0.000000D+00  E= 3.509508D-01
+              MO Center= -5.6D-01,  1.5D-01,  2.9D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      3.482291  1 C  s                 34     -2.256899  6 Cl s          
+    24     -1.805150  5 H  s                 36     -1.523608  6 Cl py         
+     9      0.912672  1 C  pz                 7     -0.711248  1 C  px         
+    37      0.535807  6 Cl pz                 8     -0.466945  1 C  py         
+    35      0.442882  6 Cl px                15     -0.399294  2 F  s          
+
+ Vector   21  Occ=0.000000D+00  E= 4.403035D-01
+              MO Center= -7.9D-02,  1.5D-01, -1.5D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.888957  1 C  s                 34     -3.726223  6 Cl s          
+    20     -2.851736  3 H  s                 36     -1.625125  6 Cl py         
+     7      1.463747  1 C  px                37      1.461213  6 Cl pz         
+    24      1.388148  5 H  s                  9      1.311933  1 C  pz         
+     8     -1.096311  1 C  py                35      1.032653  6 Cl px         
+
+ Vector   22  Occ=0.000000D+00  E= 5.323265D-01
+              MO Center= -1.3D-02, -6.9D-03,  3.9D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      6.156098  3 H  s                 34     -3.230212  6 Cl s          
+     6     -2.854877  1 C  s                 36     -2.067832  6 Cl py         
+     8     -1.785976  1 C  py                 9     -1.535700  1 C  pz         
+    24      0.904884  5 H  s                 37      0.785956  6 Cl pz         
+     7     -0.643663  1 C  px                35      0.575961  6 Cl px         
+
+ Vector   23  Occ=0.000000D+00  E= 6.395631D-01
+              MO Center=  6.2D-02,  6.0D-01, -1.6D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.286619  3 H  s                 34     -1.302072  6 Cl s          
+    15     -0.699595  2 F  s                 36     -0.650543  6 Cl py         
+     7      0.552353  1 C  px                31     -0.487310  6 Cl px         
+     9      0.384106  1 C  pz                19     -0.369127  3 H  s          
+    35      0.354510  6 Cl px                22     -0.320793  4 H  s          
+
+ Vector   24  Occ=0.000000D+00  E= 6.874285D-01
+              MO Center= -3.9D-01,  8.5D-01, -7.3D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8     -1.998433  1 C  py                 6      1.862675  1 C  s          
+    34     -1.410361  6 Cl s                 30     -1.013710  6 Cl s          
+    20      0.960840  3 H  s                 24     -0.673390  5 H  s          
+    22     -0.622894  4 H  s                 33      0.468230  6 Cl pz         
+     9      0.465501  1 C  pz                36     -0.454259  6 Cl py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.495779D-01
+              MO Center=  1.8D-01, -2.0D-01,  6.9D-02, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.392140  6 Cl px                24      1.236296  5 H  s          
+    20     -1.229005  3 H  s                 34      1.198710  6 Cl s          
+    31     -1.099178  6 Cl px                36      0.846258  6 Cl py         
+     9     -0.799023  1 C  pz                22     -0.796251  4 H  s          
+     6     -0.685073  1 C  s                 37     -0.444253  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.589982D-01
+              MO Center=  6.1D-02, -1.5D-01,  1.1D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      1.177371  6 Cl pz                36      1.024829  6 Cl py         
+    33     -0.827176  6 Cl pz                32     -0.708955  6 Cl py         
+     8     -0.702062  1 C  py                 9     -0.460857  1 C  pz         
+    22      0.445215  4 H  s                 24     -0.401995  5 H  s          
+    20     -0.368099  3 H  s                  5      0.338869  1 C  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 8.915529D-01
+              MO Center=  9.5D-03, -1.2D-01,  2.3D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      6.646503  6 Cl s                 20     -4.739433  3 H  s          
+     8      2.204188  1 C  py                36      1.859282  6 Cl py         
+    30     -1.657551  6 Cl s                 24     -1.011799  5 H  s          
+    35     -0.748697  6 Cl px                32      0.652019  6 Cl py         
+    37     -0.544427  6 Cl pz                15      0.417054  2 F  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.147277D+00
+              MO Center= -2.3D-01,  7.2D-01, -3.3D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      3.181109  1 C  pz                 7     -2.713071  1 C  px         
+    24     -2.504287  5 H  s                 22      2.189053  4 H  s          
+     6      0.805128  1 C  s                 15     -0.755345  2 F  s          
+     3      0.690492  1 C  px                 5     -0.644167  1 C  pz         
+    33     -0.364121  6 Cl pz                30     -0.271181  6 Cl s          
+
+
+ center of mass
+ --------------
+ x =  -0.15210381 y =   0.82326043 z =   0.17815395
+
+ moments of inertia (a.u.)
+ ------------------
+         175.682632121813          27.192797527228           1.200817244306
+          27.192797527228          32.243682492391         -20.034539091588
+           1.200817244306         -20.034539091588         162.868395408640
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.26   1.99  0.47  2.70  0.47  0.63
+    2 F    9     9.36   1.99  0.45  2.53  1.56  2.84
+    3 H    1     0.87   0.78  0.09
+    4 H    1     0.78   0.48  0.30
+    5 H    1     1.66   0.63  1.03
+    6 Cl  17    17.06   2.00  1.96  5.91  1.14  3.20  1.02  1.83
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0      0.949179      0.000000     -5.702391
+     1   0 1 0     -0.663487      0.000000     28.725996
+     1   0 0 1     -0.601896      0.000000      4.717901
+
+     2   2 0 0    -23.323382      0.000000      7.412659
+     2   1 1 0      1.667143      0.000000    -17.540911
+     2   1 0 1      0.259882      0.000000     -2.109371
+     2   0 2 0    -24.800384      0.000000     97.192838
+     2   0 1 1     -0.474419      0.000000     13.117727
+     2   0 0 2    -20.259318      0.000000     14.557127
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.481301   1.114617  -0.711306    1.302752  -1.147880   2.598370
+   2 F      -0.456363   3.015733   0.787760    0.123380  -0.986011  -0.493032
+   3 H       0.088382   1.549797   0.218541   -0.839702  -0.588607  -0.869074
+   4 H       0.542366   0.943073  -2.242909    0.008190  -0.138912   0.141100
+   5 H      -1.863148   0.723706   0.155627    0.528987  -0.074339  -0.012223
+   6 Cl      0.148534  -0.489405   0.221449   -1.123607   2.935749  -1.365140
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   4 energy=       -592.830124
+ string: running bead                     5
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.53187172    1.14011705   -0.72714442     2.000
+     2   -0.72424511    2.05542551    0.39958472     1.720
+     3    0.11634615    1.48364317    0.15463327     1.300
+     4    0.60426197    0.95110146   -2.12369757     1.300
+     5   -1.57936186    0.81451201    0.40738434     1.300
+     6   -0.08381800    0.19087725    0.09656034     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     19,     0 )       0
+    2 (     16,     0 )       0
+    3 (      0,     0 )       0
+    4 (     11,     0 )       0
+    5 (      5,     0 )       0
+    6 (     22,     0 )       0
+ number of -cosmo- surface points =       73
+ molecular surface =     63.566 angstrom**2
+ molecular volume  =     40.691 angstrom**3
+ G(cav/disp)       =      1.178 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     160.6s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     160.7s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -583.3830059696  3.26D+00  1.10D+00    160.7
+                 2     -583.6364081764  1.06D+00  4.82D-01    160.8
+                 3     -583.6874550320  6.39D-01  3.18D-01    160.8
+                 4     -583.6997878782  2.95D-01  1.61D-01    161.0
+                 5     -583.7025831982  1.15D-01  6.71D-02    161.1
+                 6     -583.7030668342  1.34D-02  9.49D-03    161.2
+                 7     -583.7032095505  6.82D-03  2.91D-03    161.4
+                 8     -583.7032263965  2.97D-03  1.30D-03    161.6
+                 9     -583.7032295534  1.30D-03  5.75D-04    161.9
+                10     -583.7032301564  5.73D-04  2.53D-04    162.2
+                11     -583.7032302793  2.52D-04  1.11D-04    162.5
+                12     -583.7032302980  1.11D-04  4.88D-05    162.8
+                13     -583.7032303033  4.89D-05  2.14D-05    163.0
+                14     -583.7032303045  2.15D-05  9.41D-06    163.3
+                15     -583.7032303034  9.49D-06  4.14D-06    163.6
+                16     -583.7032303108  4.17D-06  1.81D-06    163.8
+                17     -583.7032303079  1.84D-06  7.88D-07    163.9
+                18     -583.7032303031  8.07D-07  3.44D-07    164.1
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -583.7032303031
+ (electrostatic) solvation energy =       583.7032303031 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -583.703230303069
+      One-electron energy =  -1298.612731562603
+      Two-electron energy =    455.509585493514
+ Nuclear repulsion energy =    251.395604643333
+             COSMO energy =      8.004311122687
+
+        Time for solution =      3.4s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.6267
+    2  -26.7232
+    3  -12.2708
+    4  -11.2387
+    5   -8.6991
+    6   -8.6292
+    7   -8.6117
+    8   -3.4569
+    9   -2.1565
+   10   -1.7151
+   11   -1.4709
+   12   -1.3686
+   13   -0.8927
+   14   -0.7801
+   15   -0.4611
+   16   -0.3481
+   17   -0.2845
+   18   -0.0628
+   19    0.2681
+   20    0.4119
+   21    0.4418
+   22    0.4640
+   23    0.5006
+   24    0.6823
+   25    0.7857
+   26    0.8394
+   27    0.9280
+   28    1.1299
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    9  Occ=2.000000D+00  E=-2.156485D+00
+              MO Center= -4.0D-01,  7.3D-01,  5.9D-02, r^2= 4.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      0.588937  3 H  s                  6      0.462174  1 C  s          
+    15     -0.411593  2 F  s                 12      0.333444  2 F  px         
+     3      0.310784  1 C  px                 9      0.270994  1 C  pz         
+    23     -0.259573  5 H  s                 24     -0.217378  5 H  s          
+    30     -0.204496  6 Cl s                 22      0.151540  4 H  s          
+
+ Vector   10  Occ=2.000000D+00  E=-1.715100D+00
+              MO Center= -3.4D-01,  8.7D-01,  6.9D-03, r^2= 5.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.703425  6 Cl s                 14      0.410441  2 F  pz         
+     4     -0.366271  1 C  py                30      0.340020  6 Cl s          
+     6     -0.330468  1 C  s                 26     -0.309384  6 Cl s          
+    20     -0.237768  3 H  s                 15     -0.225589  2 F  s          
+    18      0.213837  2 F  pz                13     -0.171391  2 F  py         
+
+ Vector   11  Occ=2.000000D+00  E=-1.470858D+00
+              MO Center= -3.5D-01,  1.1D+00,  3.3D-01, r^2= 4.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.927166  2 F  s                  6     -0.656793  1 C  s          
+    14      0.351612  2 F  pz                34      0.325814  6 Cl s          
+     2     -0.276257  1 C  s                  5     -0.243782  1 C  pz         
+    13      0.221238  2 F  py                26      0.194142  6 Cl s          
+    18      0.155108  2 F  pz                10     -0.154095  2 F  s          
+
+ Vector   12  Occ=2.000000D+00  E=-1.368615D+00
+              MO Center= -1.4D-01,  5.1D-01, -3.7D-01, r^2= 8.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.299813  2 F  py                 6      0.273257  1 C  s          
+    26     -0.267355  6 Cl s                 30      0.256270  6 Cl s          
+     5     -0.247919  1 C  pz                33     -0.225798  6 Cl pz         
+     4     -0.206026  1 C  py                34      0.204460  6 Cl s          
+    15      0.194840  2 F  s                  1     -0.168031  1 C  s          
+
+ Vector   13  Occ=2.000000D+00  E=-8.927369D-01
+              MO Center= -3.0D-01,  5.7D-01, -9.8D-05, r^2= 8.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.418273  2 F  px                31     -0.408168  6 Cl px         
+    12      0.396783  2 F  px                 3     -0.378328  1 C  px         
+    34      0.315001  6 Cl s                 17      0.285633  2 F  py         
+    13      0.239535  2 F  py                32     -0.210837  6 Cl py         
+    27      0.185427  6 Cl px                15     -0.174131  2 F  s          
+
+ Vector   14  Occ=2.000000D+00  E=-7.800803D-01
+              MO Center=  8.0D-02,  5.8D-02,  2.7D-01, r^2= 8.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.869110  6 Cl s                 30      0.505592  6 Cl s          
+     6     -0.439291  1 C  s                 33      0.409799  6 Cl pz         
+     4      0.306625  1 C  py                31      0.267946  6 Cl px         
+    29     -0.221405  6 Cl pz                15     -0.199669  2 F  s          
+    26     -0.170340  6 Cl s                 12     -0.160541  2 F  px         
+
+ Vector   15  Occ=2.000000D+00  E=-4.611082D-01
+              MO Center= -1.5D-01,  5.8D-01, -5.0D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.602499  6 Cl s                  5     -0.512375  1 C  pz         
+    20     -0.429353  3 H  s                 33      0.372762  6 Cl pz         
+     4      0.332762  1 C  py                22      0.307115  4 H  s          
+    36      0.306478  6 Cl py                 9     -0.265951  1 C  pz         
+    35     -0.245058  6 Cl px                 8      0.228599  1 C  py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.480635D-01
+              MO Center= -3.3D-01,  2.9D-01, -9.2D-02, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.927378  1 C  s                 20     -0.822709  3 H  s          
+    15     -0.799051  2 F  s                  7      0.690233  1 C  px         
+    24      0.618240  5 H  s                  3      0.544244  1 C  px         
+    17      0.456728  2 F  py                34     -0.428528  6 Cl s          
+    23      0.381424  5 H  s                  9      0.362288  1 C  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-2.845114D-01
+              MO Center= -9.1D-02,  1.2D-01,  3.6D-02, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.679890  6 Cl py                 7     -0.577906  1 C  px         
+    32      0.533538  6 Cl py                15     -0.528652  2 F  s          
+     3     -0.454420  1 C  px                35      0.443752  6 Cl px         
+    20      0.389708  3 H  s                 24     -0.384409  5 H  s          
+    31      0.315378  6 Cl px                 8     -0.297378  1 C  py         
+
+ Vector   18  Occ=2.000000D+00  E=-6.282846D-02
+              MO Center=  5.2D-01,  4.7D-01, -9.9D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.886531  1 C  s                 22     -1.681323  4 H  s          
+    20     -1.084436  3 H  s                  9     -0.690005  1 C  pz         
+    34      0.558641  6 Cl s                 37      0.461786  6 Cl pz         
+    24     -0.428610  5 H  s                  7      0.380502  1 C  px         
+    35     -0.335429  6 Cl px                 5     -0.292676  1 C  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 2.681307D-01
+              MO Center= -1.0D+00,  3.9D-01,  1.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      3.339988  5 H  s                 20      2.789099  3 H  s          
+     6     -2.603239  1 C  s                 34     -1.870941  6 Cl s          
+     9     -1.226641  1 C  pz                36     -0.869030  6 Cl py         
+    22     -0.801147  4 H  s                 35      0.797680  6 Cl px         
+    37     -0.740497  6 Cl pz                19      0.249761  3 H  s          
+
+ Vector   20  Occ=0.000000D+00  E= 4.119208D-01
+              MO Center=  3.3D-01,  9.8D-01,  2.0D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      7.954748  3 H  s                 34     -3.559761  6 Cl s          
+     6     -2.628455  1 C  s                 36     -1.741586  6 Cl py         
+     9     -1.387582  1 C  pz                35     -0.855502  6 Cl px         
+    22     -0.601084  4 H  s                  8     -0.523474  1 C  py         
+    24     -0.421446  5 H  s                 16     -0.380768  2 F  px         
+
+ Vector   21  Occ=0.000000D+00  E= 4.417919D-01
+              MO Center= -1.5D-01, -2.8D-02, -3.7D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     13.373889  6 Cl s                  6     -9.069245  1 C  s          
+    36      3.726985  6 Cl py                24     -3.403828  5 H  s          
+    37     -2.733785  6 Cl pz                20     -2.698435  3 H  s          
+    35     -2.494498  6 Cl px                 8      2.330132  1 C  py         
+     7     -1.550156  1 C  px                30      0.593824  6 Cl s          
+
+ Vector   22  Occ=0.000000D+00  E= 4.639562D-01
+              MO Center= -8.7D-02,  3.0D-01, -1.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      3.987260  6 Cl s                 20     -3.291291  3 H  s          
+    37     -1.723596  6 Cl pz                 8      1.419475  1 C  py         
+    22     -1.364095  4 H  s                 36      1.264375  6 Cl py         
+     7      0.864499  1 C  px                 9      0.822404  1 C  pz         
+    23      0.349549  5 H  s                 15     -0.341926  2 F  s          
+
+ Vector   23  Occ=0.000000D+00  E= 5.005563D-01
+              MO Center= -1.8D-01,  3.5D-01, -6.8D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      6.864368  6 Cl s                  6     -5.596668  1 C  s          
+    36      3.242797  6 Cl py                20     -1.663676  3 H  s          
+     9     -1.282321  1 C  pz                35     -1.135696  6 Cl px         
+    15      0.901152  2 F  s                 37     -0.901081  6 Cl pz         
+    22     -0.876798  4 H  s                  7      0.586298  1 C  px         
+
+ Vector   24  Occ=0.000000D+00  E= 6.822722D-01
+              MO Center= -3.4D-01,  4.7D-01, -2.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     13.749246  6 Cl s                  6     -8.932328  1 C  s          
+    20     -5.741946  3 H  s                 36      4.297417  6 Cl py         
+     8      3.044252  1 C  py                 9     -2.590087  1 C  pz         
+    37     -1.244656  6 Cl pz                22     -1.159294  4 H  s          
+    35     -0.901266  6 Cl px                15      0.723203  2 F  s          
+
+ Vector   25  Occ=0.000000D+00  E= 7.857403D-01
+              MO Center=  2.4D-01,  2.3D-01, -2.3D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      8.427134  6 Cl s                  6     -6.352994  1 C  s          
+     9     -2.254459  1 C  pz                36      2.222593  6 Cl py         
+    22     -1.645213  4 H  s                 37     -1.427359  6 Cl pz         
+    20     -1.331308  3 H  s                 31     -0.933486  6 Cl px         
+     7     -0.925437  1 C  px                 8      0.735495  1 C  py         
+
+ Vector   26  Occ=0.000000D+00  E= 8.393958D-01
+              MO Center= -3.4D-01,  2.9D-01, -2.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      6.270842  6 Cl s                  6     -5.163308  1 C  s          
+     9     -3.131344  1 C  pz                22     -2.522272  4 H  s          
+     7      2.253400  1 C  px                24      2.140554  5 H  s          
+    20     -2.075561  3 H  s                  8      1.351224  1 C  py         
+    37     -1.242599  6 Cl pz                15      1.122352  2 F  s          
+
+ Vector   27  Occ=0.000000D+00  E= 9.280145D-01
+              MO Center= -3.5D-01,  2.2D-01,  5.8D-02, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     14.852929  6 Cl s                 20     -8.502635  3 H  s          
+    24     -5.289311  5 H  s                 36      3.651502  6 Cl py         
+     9      2.927794  1 C  pz                 8      2.580508  1 C  py         
+    35     -2.107687  6 Cl px                30     -2.080363  6 Cl s          
+     6     -1.864163  1 C  s                 37     -1.199017  6 Cl pz         
+
+ Vector   28  Occ=0.000000D+00  E= 1.129858D+00
+              MO Center= -5.1D-01,  4.6D-01, -7.8D-02, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.561563  5 H  s                 23     -1.292542  5 H  s          
+     6     -0.940413  1 C  s                 37     -0.937693  6 Cl pz         
+    31     -0.870370  6 Cl px                 9      0.815725  1 C  pz         
+    20     -0.662414  3 H  s                 35      0.615003  6 Cl px         
+    16     -0.442047  2 F  px                33      0.439015  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =  -0.34698072 y =   0.90853721 z =   0.00968886
+
+ moments of inertia (a.u.)
+ ------------------
+          58.422045008719          14.912163769748           2.831819994403
+          14.912163769748          22.629540362843          -4.222532417708
+           2.831819994403          -4.222532417708          52.182354828201
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     5.09   2.02  0.66  3.72 -0.54 -0.78
+    2 F    9     8.10   1.99  0.53  3.16  1.26  1.16
+    3 H    1     1.29   1.12  0.18
+    4 H    1     2.52   0.37  2.15
+    5 H    1     1.05   0.78  0.28
+    6 Cl  17    17.94   2.00  1.97  5.93  1.12  3.12  1.68  2.12
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -2.153415      0.000000    -11.993096
+     1   0 1 0      0.609651      0.000000     31.833702
+     1   0 0 1      3.344052      0.000000     -0.686758
+
+     2   2 0 0    -21.693107      0.000000      9.410590
+     2   1 1 0     -2.287972      0.000000    -17.847124
+     2   1 0 1      3.334309      0.000000     -2.330366
+     2   0 2 0    -19.016913      0.000000     50.210768
+     2   0 1 1      3.464911      0.000000      1.272389
+     2   0 0 2    -28.458830      0.000000      9.467917
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.531872   1.140117  -0.727144    3.901840  -5.461153  10.863945
+   2 F      -0.724245   2.055426   0.399585    2.482650  -7.098417  -3.634352
+   3 H       0.116346   1.483643   0.154633   -2.738665  -1.657616  -0.536444
+   4 H       0.604262   0.951101  -2.123698   -0.208334  -0.166911   0.351118
+   5 H      -1.579362   0.814512   0.407384    1.602023   0.611730  -0.478188
+   6 Cl     -0.083818   0.190877   0.096560   -5.039514  13.772367  -6.566080
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   5 energy=       -583.703230
+ string: running bead                     6
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.51796070    0.86116915   -0.78825430     2.000
+     2    0.02719377    2.40571350    1.02513506     1.720
+     3   -0.47194282    1.87329253   -0.25352765     1.300
+     4    0.61438420    0.96261386   -2.13938949     1.300
+     5   -1.60489405    0.82405257    0.41344694     1.300
+     6   -0.03027593    0.02027957    0.21373246     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     17,     0 )       0
+    3 (      0,     0 )       0
+    4 (     11,     0 )       0
+    5 (      7,     0 )       0
+    6 (     20,     0 )       0
+ number of -cosmo- surface points =       73
+ molecular surface =     66.759 angstrom**2
+ molecular volume  =     42.129 angstrom**3
+ G(cav/disp)       =      1.194 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     164.3s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     164.3s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -587.5273603603  4.93D+00  1.87D+00    164.3
+                 2     -588.3802178152  2.23D+00  9.20D-01    164.4
+                 3     -588.5165415415  8.49D-01  2.47D-01    164.5
+                 4     -588.5620280270  5.96D-01  2.73D-01    164.6
+                 5     -588.5765261067  4.03D-01  1.94D-01    164.8
+                 6     -588.5824090700  2.24D-01  8.06D-02    164.9
+                 7     -588.5845583927  2.23D-02  1.55D-02    165.0
+                 8     -588.5849435108  1.07D-02  6.29D-03    165.2
+                 9     -588.5849956112  4.93D-03  2.77D-03    165.3
+                10     -588.5850059931  2.22D-03  1.21D-03    165.6
+                11     -588.5850080320  9.87D-04  5.33D-04    165.8
+                12     -588.5850084289  4.36D-04  2.34D-04    166.1
+                13     -588.5850085055  1.92D-04  1.03D-04    166.5
+                14     -588.5850085230  8.44D-05  4.52D-05    166.8
+                15     -588.5850085244  3.71D-05  1.98D-05    167.1
+                16     -588.5850085236  1.63D-05  8.71D-06    167.3
+                17     -588.5850085232  7.16D-06  3.83D-06    167.5
+                18     -588.5850085260  3.14D-06  1.69D-06    167.7
+                19     -588.5850085253  1.38D-06  7.59D-07    167.8
+                20     -588.5850085300  6.14D-07  3.31D-07    168.0
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -588.5850085300
+ (electrostatic) solvation energy =       588.5850085300 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -588.585008530019
+      One-electron energy =  -1232.614626446736
+      Two-electron energy =    429.356417392187
+ Nuclear repulsion energy =    206.731050255240
+             COSMO energy =      7.942150269290
+
+        Time for solution =      3.7s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.3287
+    2  -26.0140
+    3  -11.6343
+    4  -10.8723
+    5   -8.3723
+    6   -8.2958
+    7   -8.2866
+    8   -2.1867
+    9   -1.4002
+   10   -1.2238
+   11   -1.1086
+   12   -0.9146
+   13   -0.6413
+   14   -0.5803
+   15   -0.4589
+   16   -0.3644
+   17   -0.1947
+   18   -0.0732
+   19    0.2921
+   20    0.3354
+   21    0.4988
+   22    0.5473
+   23    0.6065
+   24    0.7393
+   25    0.7762
+   26    0.8475
+   27    0.9291
+   28    1.0358
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    9  Occ=2.000000D+00  E=-1.400227D+00
+              MO Center= -3.6D-01,  4.6D-01,  1.0D-01, r^2= 8.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.525595  2 F  s                 26      0.344315  6 Cl s          
+    30     -0.322930  6 Cl s                 23     -0.258305  5 H  s          
+    34     -0.258811  6 Cl s                 31      0.212975  6 Cl px         
+     4      0.174409  1 C  py                 1      0.168668  1 C  s          
+     5     -0.163167  1 C  pz         
+
+ Vector   10  Occ=2.000000D+00  E=-1.223788D+00
+              MO Center=  7.2D-02,  3.3D-01, -3.2D-01, r^2= 7.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.503896  1 C  s                  3      0.397172  1 C  px         
+    31      0.258204  6 Cl px                26     -0.235565  6 Cl s          
+    33     -0.197772  6 Cl pz                23     -0.181116  5 H  s          
+    24     -0.157120  5 H  s                  9      0.150962  1 C  pz         
+
+ Vector   11  Occ=2.000000D+00  E=-1.108649D+00
+              MO Center= -5.9D-02,  8.6D-01,  3.5D-01, r^2= 9.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.541777  1 C  s                 34     -0.526582  6 Cl s          
+    15     -0.514366  2 F  s                  4      0.309070  1 C  py         
+    19      0.281500  3 H  s                 30     -0.251578  6 Cl s          
+    14     -0.238256  2 F  pz                 5      0.174630  1 C  pz         
+    18     -0.170210  2 F  pz         
+
+ Vector   12  Occ=2.000000D+00  E=-9.146348D-01
+              MO Center= -8.5D-02,  8.6D-01,  1.7D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -0.322155  6 Cl s                 17      0.301295  2 F  py         
+    13      0.294815  2 F  py                20      0.258928  3 H  s          
+    32     -0.256248  6 Cl py                33     -0.257466  6 Cl pz         
+    30     -0.241658  6 Cl s                 15      0.230223  2 F  s          
+     6      0.226088  1 C  s          
+
+ Vector   13  Occ=2.000000D+00  E=-6.413185D-01
+              MO Center=  2.2D-02,  1.1D+00,  3.6D-01, r^2= 8.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.677421  6 Cl s                 16      0.494401  2 F  px         
+    12      0.403284  2 F  px                 6     -0.322708  1 C  s          
+    18     -0.276004  2 F  pz                14     -0.239235  2 F  pz         
+    24     -0.237144  5 H  s                 17      0.191355  2 F  py         
+     3     -0.155750  1 C  px         
+
+ Vector   14  Occ=2.000000D+00  E=-5.803445D-01
+              MO Center=  6.0D-02,  2.2D-01,  2.8D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -0.488366  6 Cl s                  6      0.474662  1 C  s          
+    32      0.333695  6 Cl py                30     -0.293795  6 Cl s          
+    16      0.290149  2 F  px                12      0.250200  2 F  px         
+    36      0.241146  6 Cl py                18      0.196724  2 F  pz         
+    14      0.186170  2 F  pz                33     -0.175536  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.589367D-01
+              MO Center= -1.4D-01,  5.3D-01, -2.7D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.427131  1 C  py                33      0.372331  6 Cl pz         
+    15     -0.275289  2 F  s                  5     -0.262091  1 C  pz         
+    22      0.257951  4 H  s                 34      0.256056  6 Cl s          
+    37      0.248600  6 Cl pz                 8      0.227625  1 C  py         
+    29     -0.219796  6 Cl pz                 6      0.181411  1 C  s          
+
+ Vector   16  Occ=2.000000D+00  E=-3.644339D-01
+              MO Center= -1.1D-01,  7.9D-01,  7.6D-02, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.561683  1 C  s                 17      0.539524  2 F  py         
+     5      0.443182  1 C  pz                15     -0.387453  2 F  s          
+    34     -0.364439  6 Cl s                 13      0.359551  2 F  py         
+    18      0.339494  2 F  pz                 9      0.321879  1 C  pz         
+    24      0.269472  5 H  s                 14      0.249885  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-1.947294D-01
+              MO Center= -1.2D-01,  1.7D-01, -4.5D-03, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.915633  6 Cl px                 7     -0.771722  1 C  px         
+    31      0.457803  6 Cl px                 3     -0.436984  1 C  px         
+    37     -0.349925  6 Cl pz                20      0.294102  3 H  s          
+    33     -0.246207  6 Cl pz                18      0.165924  2 F  pz         
+    22     -0.161755  4 H  s                 27     -0.156877  6 Cl px         
+
+ Vector   18  Occ=2.000000D+00  E=-7.321301D-02
+              MO Center= -1.1D-02,  3.2D-01,  5.8D-02, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.915941  1 C  s                 24     -0.761126  5 H  s          
+    35     -0.721310  6 Cl px                36     -0.672562  6 Cl py         
+    22     -0.545081  4 H  s                  8      0.450528  1 C  py         
+    18      0.406526  2 F  pz                 4      0.362856  1 C  py         
+     7      0.327392  1 C  px                32     -0.297794  6 Cl py         
+
+ Vector   19  Occ=0.000000D+00  E= 2.920611D-01
+              MO Center=  4.0D-01,  2.7D-01, -9.2D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22     -2.048310  4 H  s                  6      2.031133  1 C  s          
+    34     -1.360927  6 Cl s                  9     -1.114168  1 C  pz         
+    24      0.987714  5 H  s                 37      0.887339  6 Cl pz         
+     7      0.815185  1 C  px                 8     -0.476870  1 C  py         
+    20      0.348563  3 H  s                  5     -0.212963  1 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 3.353729D-01
+              MO Center= -9.7D-01,  2.4D-01,  3.6D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      3.620104  1 C  s                 24     -2.838777  5 H  s          
+    34     -2.100424  6 Cl s                 37      1.389109  6 Cl pz         
+     9      0.998208  1 C  pz                 8     -0.858761  1 C  py         
+    22      0.705554  4 H  s                  7     -0.576994  1 C  px         
+    20      0.486221  3 H  s                 33      0.234147  6 Cl pz         
+
+ Vector   21  Occ=0.000000D+00  E= 4.988221D-01
+              MO Center= -1.1D-01, -1.7D-02, -1.8D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34    -11.232332  6 Cl s                  6     10.613425  1 C  s          
+    36     -3.158059  6 Cl py                37      2.886927  6 Cl pz         
+    24      2.489181  5 H  s                 35      2.225856  6 Cl px         
+     9      1.906671  1 C  pz                 7      1.540177  1 C  px         
+     8     -1.232783  1 C  py                20     -1.082183  3 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 5.472596D-01
+              MO Center= -1.3D-01,  6.9D-01,  1.8D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      6.226397  3 H  s                 34     -6.023926  6 Cl s          
+     8     -2.534994  1 C  py                37      2.111683  6 Cl pz         
+    36     -2.007343  6 Cl py                35      1.162965  6 Cl px         
+    24      1.074484  5 H  s                  9     -0.837734  1 C  pz         
+    22      0.615824  4 H  s                  6     -0.537228  1 C  s          
+
+ Vector   23  Occ=0.000000D+00  E= 6.064749D-01
+              MO Center= -3.2D-01,  7.2D-01, -4.3D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.556075  3 H  s                 34     -1.379331  6 Cl s          
+     9      0.976601  1 C  pz                15     -0.856663  2 F  s          
+    24     -0.628071  5 H  s                 32     -0.543604  6 Cl py         
+     7      0.531451  1 C  px                17     -0.263138  2 F  py         
+     5     -0.225610  1 C  pz                31     -0.220337  6 Cl px         
+
+ Vector   24  Occ=0.000000D+00  E= 7.392737D-01
+              MO Center=  1.1D-01,  4.6D-01,  2.6D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -3.433783  6 Cl s                  6      3.269436  1 C  s          
+    36     -1.711896  6 Cl py                20     -1.702596  3 H  s          
+     8      1.451863  1 C  py                30      1.255864  6 Cl s          
+     9      0.925223  1 C  pz                15      0.696464  2 F  s          
+    24      0.604357  5 H  s                 22      0.523163  4 H  s          
+
+ Vector   25  Occ=0.000000D+00  E= 7.762415D-01
+              MO Center=  6.7D-02,  1.5D-01, -4.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      3.560803  3 H  s                 34     -2.900933  6 Cl s          
+    22     -2.019749  4 H  s                  8     -1.582791  1 C  py         
+     7      1.304847  1 C  px                36     -1.288913  6 Cl py         
+    24      1.119816  5 H  s                  9     -1.018273  1 C  pz         
+    35      0.902673  6 Cl px                33      0.736459  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.475142D-01
+              MO Center= -6.6D-02,  4.2D-01, -4.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     12.727871  6 Cl s                  6     -5.966244  1 C  s          
+    20     -5.657955  3 H  s                  8      4.938468  1 C  py         
+    37     -2.710068  6 Cl pz                 9     -2.007649  1 C  pz         
+    36      1.995404  6 Cl py                22     -1.410894  4 H  s          
+    35     -1.217518  6 Cl px                 7     -0.806795  1 C  px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.291081D-01
+              MO Center= -4.5D-01, -9.1D-02, -1.4D-02, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      3.137942  5 H  s                  6     -2.812970  1 C  s          
+     9     -2.706877  1 C  pz                30      1.590613  6 Cl s          
+    35      1.453415  6 Cl px                22     -1.300694  4 H  s          
+    31     -0.874467  6 Cl px                36      0.649636  6 Cl py         
+    32     -0.566484  6 Cl py                15      0.537503  2 F  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.035776D+00
+              MO Center= -4.0D-01,  3.8D-01, -2.8D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      3.376801  1 C  pz                 7     -2.842970  1 C  px         
+    24     -2.641606  5 H  s                 22      2.222949  4 H  s          
+     6      2.165314  1 C  s                 34     -1.077270  6 Cl s          
+    35      0.984356  6 Cl px                 3      0.931185  1 C  px         
+    30     -0.904690  6 Cl s                  8     -0.713788  1 C  py         
+
+
+ center of mass
+ --------------
+ x =  -0.11931316 y =   0.87600889 z =   0.22460835
+
+ moments of inertia (a.u.)
+ ------------------
+         101.466570815969          -1.451831765516          -5.178786765185
+          -1.451831765516          35.872484874406         -23.073882841871
+          -5.178786765185         -23.073882841871          76.562306055699
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.49   2.02  0.56  3.51  0.35  0.06
+    2 F    9     9.50   1.99  0.44  2.71  1.52  2.84
+    3 H    1     0.91   0.72  0.19
+    4 H    1     1.07   0.47  0.60
+    5 H    1     1.08   0.68  0.41
+    6 Cl  17    16.95   2.00  1.97  5.92  1.08  3.05  0.96  1.97
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.210674      0.000000     -4.840164
+     1   0 1 0     -0.521193      0.000000     30.823148
+     1   0 0 1     -0.267352      0.000000      6.150671
+
+     2   2 0 0    -20.314235      0.000000      4.807821
+     2   1 1 0      0.046034      0.000000     -3.713154
+     2   1 0 1     -0.971026      0.000000      0.732303
+     2   0 2 0    -22.892574      0.000000     61.658695
+     2   0 1 1      0.461647      0.000000     16.002759
+     2   0 0 2    -21.225959      0.000000     18.774975
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.517961   0.861169  -0.788254    3.678084  -4.226379   8.757805
+   2 F       0.027194   2.405713   1.025135   -0.604689  -1.861971  -1.775938
+   3 H      -0.471943   1.873293  -0.253528    0.245438  -1.457771   0.249696
+   4 H       0.614384   0.962614  -2.139389   -0.015349  -0.115380   0.204515
+   5 H      -1.604894   0.824053   0.413447    0.845522  -0.155286  -0.171510
+   6 Cl     -0.030276   0.020280   0.213732   -4.149006   7.816786  -7.264568
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   6 energy=       -588.585009
+ string: running bead                     7
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.49035321    0.81540072   -0.76367503     2.000
+     2    0.17642891    3.28960369    1.40301131     1.720
+     3   -0.45073227    1.98027005   -0.16482514     1.300
+     4    0.57692185    0.97371296   -2.27243844     1.300
+     5   -2.00105724    0.78995450   -0.00331309     1.300
+     6    0.00660183   -0.62044194    0.36081964     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     23,     0 )       0
+    3 (      0,     0 )       0
+    4 (     13,     0 )       0
+    5 (      8,     0 )       0
+    6 (     22,     0 )       0
+ number of -cosmo- surface points =       84
+ molecular surface =     78.904 angstrom**2
+ molecular volume  =     49.024 angstrom**3
+ G(cav/disp)       =      1.255 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     168.2s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     168.2s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -593.2436606575  2.82D+00  7.70D-01    168.2
+                 2     -593.5881058487  1.34D+00  4.69D-01    168.3
+                 3     -593.6330493333  4.63D-01  1.62D-01    168.4
+                 4     -593.6404706201  1.34D-01  4.80D-02    168.5
+                 5     -593.6412515840  1.34D-02  9.82D-03    168.6
+                 6     -593.6413250706  1.55D-03  6.38D-04    168.7
+                 7     -593.6413256458  2.48D-04  8.29D-05    168.9
+                 8     -593.6413256588  4.20D-05  1.26D-05    169.2
+                 9     -593.6413256579  7.30D-06  2.36D-06    169.4
+                10     -593.6413256575  1.29D-06  4.32D-07    169.5
+                11     -593.6413256577  2.56D-07  1.01D-07    169.6
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -593.6413256577
+ (electrostatic) solvation energy =       593.6413256577 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -593.641325657747
+      One-electron energy =  -1131.646544894699
+      Two-electron energy =    382.713233035566
+ Nuclear repulsion energy =    147.754835835579
+             COSMO energy =      7.537150365807
+
+        Time for solution =      1.4s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0518
+    2  -25.8343
+    3  -11.1172
+    4  -10.5225
+    5   -7.9974
+    6   -7.9644
+    7   -7.9621
+    8   -1.5359
+    9   -1.3204
+   10   -0.9405
+   11   -0.8594
+   12   -0.7431
+   13   -0.5991
+   14   -0.4225
+   15   -0.3970
+   16   -0.3693
+   17   -0.2879
+   18   -0.1853
+   19    0.3119
+   20    0.3285
+   21    0.4635
+   22    0.5893
+   23    0.7168
+   24    0.7409
+   25    0.8322
+   26    0.8932
+   27    0.9140
+   28    1.2368
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    9  Occ=2.000000D+00  E=-1.320421D+00
+              MO Center=  2.2D-02,  1.4D+00,  5.4D-01, r^2= 9.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.727495  2 F  s                 10     -0.227215  2 F  s          
+    11      0.206927  2 F  s                 30     -0.202929  6 Cl s          
+    26      0.170486  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.405438D-01
+              MO Center= -2.0D-01,  4.1D-01, -1.1D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.332138  1 C  s                 34     -0.313587  6 Cl s          
+     4      0.265598  1 C  py                15     -0.252621  2 F  s          
+    30     -0.250307  6 Cl s                  3     -0.226807  1 C  px         
+     9      0.199583  1 C  pz                26      0.194080  6 Cl s          
+     5      0.189874  1 C  pz                23      0.181628  5 H  s          
+
+ Vector   11  Occ=2.000000D+00  E=-8.594435D-01
+              MO Center= -1.0D-01,  4.8D-01, -1.9D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.448041  1 C  s                  3      0.290725  1 C  px         
+    34     -0.288733  6 Cl s                 31      0.276737  6 Cl px         
+     4      0.222512  1 C  py                15     -0.209363  2 F  s          
+     7      0.192603  1 C  px                19      0.169506  3 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-7.430612D-01
+              MO Center= -7.6D-02,  1.1D-01, -9.6D-02, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.583551  6 Cl s                  6     -0.305818  1 C  s          
+    33      0.297496  6 Cl pz                30      0.245841  6 Cl s          
+     5      0.227739  1 C  pz                 8      0.214989  1 C  py         
+    20     -0.200996  3 H  s                 26     -0.199884  6 Cl s          
+    31      0.162967  6 Cl px                 9      0.159618  1 C  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-5.990927D-01
+              MO Center= -9.1D-02, -1.9D-01,  1.1D-02, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.534474  6 Cl s                 32     -0.438156  6 Cl py         
+     5     -0.273072  1 C  pz                 4      0.270929  1 C  py         
+    28      0.235455  6 Cl py                33      0.189370  6 Cl pz         
+     6     -0.172466  1 C  s                 36     -0.165283  6 Cl py         
+     9     -0.151784  1 C  pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.224732D-01
+              MO Center=  5.1D-02,  1.2D+00,  4.3D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.454774  2 F  pz                14      0.382370  2 F  pz         
+    20     -0.303746  3 H  s                 33      0.232586  6 Cl pz         
+    36      0.224191  6 Cl py                37      0.203135  6 Cl pz         
+    22      0.180954  4 H  s                  6      0.166967  1 C  s          
+    16      0.161859  2 F  px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.969726D-01
+              MO Center=  8.6D-02,  1.7D+00,  7.2D-01, r^2= 5.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.587392  2 F  px                12      0.466498  2 F  px         
+    18     -0.221392  2 F  pz                14     -0.171671  2 F  pz         
+    20     -0.162542  3 H  s          
+
+ Vector   16  Occ=2.000000D+00  E=-3.693110D-01
+              MO Center=  6.3D-02,  1.5D+00,  6.3D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.608068  2 F  py                13      0.476538  2 F  py         
+    34     -0.225862  6 Cl s                 33      0.184564  6 Cl pz         
+    37      0.172691  6 Cl pz                32      0.156386  6 Cl py         
+
+ Vector   17  Occ=2.000000D+00  E=-2.878601D-01
+              MO Center= -1.8D-02,  8.6D-03,  7.7D-02, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.605833  6 Cl px                31      0.444720  6 Cl px         
+    37     -0.348647  6 Cl pz                 7     -0.317324  1 C  px         
+    33     -0.261382  6 Cl pz                 3     -0.208305  1 C  px         
+     9      0.196190  1 C  pz                 6      0.192721  1 C  s          
+    27     -0.191584  6 Cl px                22     -0.190529  4 H  s          
+
+ Vector   18  Occ=2.000000D+00  E=-1.852990D-01
+              MO Center= -1.1D-01,  3.5D-01,  1.6D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.549187  1 C  s                 35     -0.473600  6 Cl px         
+     8      0.467774  1 C  py                36     -0.421356  6 Cl py         
+    24     -0.386256  5 H  s                  9      0.368237  1 C  pz         
+    18      0.333184  2 F  pz                37     -0.333076  6 Cl pz         
+    20     -0.327861  3 H  s                  4      0.261417  1 C  py         
+
+ Vector   19  Occ=0.000000D+00  E= 3.119212D-01
+              MO Center= -5.8D-01,  2.9D-01, -2.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.465417  1 C  s                 24     -1.779397  5 H  s          
+    22     -0.847184  4 H  s                 34     -0.809911  6 Cl s          
+    37      0.696897  6 Cl pz                 7     -0.614530  1 C  px         
+     8     -0.477444  1 C  py                20      0.436199  3 H  s          
+     9     -0.269254  1 C  pz                36     -0.188686  6 Cl py         
+
+ Vector   20  Occ=0.000000D+00  E= 3.284902D-01
+              MO Center= -2.1D-01,  3.4D-01, -7.9D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      2.278102  4 H  s                 24     -2.003513  5 H  s          
+     9      1.619161  1 C  pz                 7     -1.582473  1 C  px         
+    35      0.386529  6 Cl px                37     -0.330693  6 Cl pz         
+    20     -0.261173  3 H  s                  3     -0.196868  1 C  px         
+     5      0.175258  1 C  pz                 6      0.172175  1 C  s          
+
+ Vector   21  Occ=0.000000D+00  E= 4.634779D-01
+              MO Center=  4.6D-02, -6.1D-01,  3.1D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -5.761408  6 Cl s                  6      5.273180  1 C  s          
+    36     -2.757069  6 Cl py                37      2.062462  6 Cl pz         
+     8     -1.428572  1 C  py                 9      1.416839  1 C  pz         
+    24      1.082614  5 H  s                 35      0.983158  6 Cl px         
+     7      0.967480  1 C  px                22      0.446390  4 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 5.892848D-01
+              MO Center= -3.4D-01,  1.2D+00, -2.3D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      4.459152  3 H  s                  6     -3.526918  1 C  s          
+     9     -1.176167  1 C  pz                 8     -1.144894  1 C  py         
+    15     -0.752613  2 F  s                 37      0.679763  6 Cl pz         
+    34     -0.482509  6 Cl s                 30      0.445583  6 Cl s          
+    36     -0.339049  6 Cl py                33     -0.336760  6 Cl pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.168342D-01
+              MO Center= -1.6D-01,  1.3D-01, -2.4D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      3.563385  3 H  s                  8     -2.963961  1 C  py         
+    30     -1.390002  6 Cl s                 34     -1.077135  6 Cl s          
+    37      0.836108  6 Cl pz                 6     -0.580764  1 C  s          
+    15     -0.485742  2 F  s                 36     -0.414594  6 Cl py         
+    24     -0.402295  5 H  s                 26      0.287679  6 Cl s          
+
+ Vector   24  Occ=0.000000D+00  E= 7.408955D-01
+              MO Center= -2.6D-01, -6.6D-02, -2.3D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.633784  3 H  s                 34     -1.298180  6 Cl s          
+     8     -0.829861  1 C  py                 7      0.711136  1 C  px         
+    32     -0.710712  6 Cl py                15     -0.520541  2 F  s          
+    31     -0.495690  6 Cl px                35      0.497286  6 Cl px         
+    37      0.473846  6 Cl pz                36      0.395042  6 Cl py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.321954D-01
+              MO Center=  3.5D-01, -3.2D-01, -2.6D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      2.917451  6 Cl s                  8      2.025097  1 C  py         
+    20     -1.435505  3 H  s                 37     -1.304482  6 Cl pz         
+    22     -1.149114  4 H  s                 31     -0.862547  6 Cl px         
+     6     -0.670021  1 C  s                 35      0.544347  6 Cl px         
+    32      0.515384  6 Cl py                30     -0.484836  6 Cl s          
+
+ Vector   26  Occ=0.000000D+00  E= 8.931511D-01
+              MO Center= -1.9D-01,  3.2D-01,  2.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      5.363415  6 Cl s                 20     -4.304750  3 H  s          
+     8      3.142069  1 C  py                36      1.708595  6 Cl py         
+     6     -1.112078  1 C  s                 33     -0.969151  6 Cl pz         
+     9     -0.806751  1 C  pz                30     -0.689695  6 Cl s          
+    35     -0.659230  6 Cl px                15      0.566272  2 F  s          
+
+ Vector   27  Occ=0.000000D+00  E= 9.139708D-01
+              MO Center= -4.3D-01,  4.7D-02, -1.4D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.394089  5 H  s                 34     -1.355990  6 Cl s          
+    35      1.267049  6 Cl px                 8     -0.860065  1 C  py         
+    31     -0.700394  6 Cl px                20     -0.666791  3 H  s          
+     9     -0.513133  1 C  pz                30      0.498108  6 Cl s          
+    37      0.498473  6 Cl pz                19      0.408115  3 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.236832D+00
+              MO Center= -2.3D-01,  4.8D-01, -2.8D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      3.058675  1 C  px                 9     -2.686528  1 C  pz         
+    24      2.554652  5 H  s                 22     -2.017659  4 H  s          
+    34     -1.005202  6 Cl s                  3     -0.811427  1 C  px         
+     5      0.649705  1 C  pz                30      0.499021  6 Cl s          
+    20      0.480826  3 H  s                 37      0.480904  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =  -0.06074805 y =   0.78791907 z =   0.40075885
+
+ moments of inertia (a.u.)
+ ------------------
+         232.836381271488          -7.460759670015          -9.719529441884
+          -7.460759670015          50.898982450046         -48.036979283051
+          -9.719529441884         -48.036979283051         197.536205122255
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.93   2.00  0.50  2.74  0.66  1.04
+    2 F    9     9.80   1.98  0.42  2.52  1.55  3.33
+    3 H    1     0.61   0.58  0.03
+    4 H    1     0.74   0.49  0.25
+    5 H    1     0.83   0.55  0.28
+    6 Cl  17    17.09   2.00  1.96  5.92  1.11  3.26  1.06  1.79
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.394120      0.000000     -3.116896
+     1   0 1 0     -1.721899      0.000000     27.695262
+     1   0 0 1     -1.393418      0.000000     11.738409
+
+     2   2 0 0    -18.570961      0.000000      6.263791
+     2   1 1 0     -0.178785      0.000000      0.843232
+     2   1 0 1     -1.404072      0.000000      3.285006
+     2   0 2 0    -28.635398      0.000000    113.420436
+     2   0 1 1     -3.060005      0.000000     31.454486
+     2   0 0 2    -21.142897      0.000000     28.619563
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.490353   0.815401  -0.763675    0.875216  -1.545869   2.358621
+   2 F       0.176429   3.289604   1.403011   -0.075437  -0.255987  -0.238920
+   3 H      -0.450732   1.980270  -0.164825   -0.049879  -0.820622  -0.249978
+   4 H       0.576922   0.973713  -2.272438    0.016499  -0.062471   0.118303
+   5 H      -2.001057   0.789954  -0.003313    0.336037  -0.132583   0.085303
+   6 Cl      0.006602  -0.620442   0.360820   -1.102436   2.817532  -2.073328
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   7 energy=       -593.641326
+ string: running bead                     8
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.49138628    0.81463319   -0.76358666     2.000
+     2    0.35624485    4.09819500    1.89315586     1.720
+     3   -0.32154553    2.14267028    0.05659062     1.300
+     4    0.57685646    0.97866928   -2.33812690     1.300
+     5   -2.26971969    0.75312868   -0.45665992     1.300
+     6    0.05988515   -1.26373691    0.60360132     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     16,     0 )       0
+    2 (     25,     0 )       0
+    3 (      0,     0 )       0
+    4 (     14,     0 )       0
+    5 (     11,     0 )       0
+    6 (     23,     0 )       0
+ number of -cosmo- surface points =       89
+ molecular surface =     89.823 angstrom**2
+ molecular volume  =     55.844 angstrom**3
+ G(cav/disp)       =      1.309 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     169.8s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     169.8s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.0069135120  2.05D+00  6.05D-01    169.8
+                 2     -595.2299317756  1.46D+00  5.58D-01    169.9
+                 3     -595.2529073379  5.53D-01  2.29D-01    170.0
+                 4     -595.2573968182  3.10D-01  1.25D-01    170.1
+                 5     -595.2580648138  1.77D-02  7.71D-03    170.2
+                 6     -595.2581112122  7.52D-04  2.47D-04    170.3
+                 7     -595.2581113121  8.79D-05  3.67D-05    170.5
+                 8     -595.2581113147  1.26D-05  5.87D-06    170.7
+                 9     -595.2581113187  1.88D-06  9.24D-07    170.8
+                10     -595.2581113201  3.01D-07  1.44D-07    170.9
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.2581113201
+ (electrostatic) solvation energy =       595.2581113201 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.258111320150
+      One-electron energy =  -1066.107334873871
+      Two-electron energy =    350.690249274693
+ Nuclear repulsion energy =    113.092973163993
+             COSMO energy =      7.066001115035
+
+        Time for solution =      1.1s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0549
+    2  -25.8062
+    3  -11.0774
+    4  -10.4718
+    5   -7.9381
+    6   -7.9287
     7   -7.9282
-    8   -1.2348
-    9   -1.0813
-   10   -0.9122
-   11   -0.6054
-   12   -0.6012
-   13   -0.4822
-   14   -0.4337
-   15   -0.4327
-   16   -0.3453
-   17   -0.3452
-   18   -0.3281
-   19    0.1605
-   20    0.3081
-   21    0.3446
-   22    0.4573
-   23    0.7296
-   24    0.8086
-   25    0.8096
-   26    0.8650
-   27    0.9503
-   28    0.9699
+    8   -1.3102
+    9   -1.2441
+   10   -0.8779
+   11   -0.7112
+   12   -0.6644
+   13   -0.5806
+   14   -0.4015
+   15   -0.3797
+   16   -0.3485
+   17   -0.3475
+   18   -0.2924
+   19    0.3201
+   20    0.3625
+   21    0.4048
+   22    0.6061
+   23    0.6976
+   24    0.7962
+   25    0.8228
+   26    0.8384
+   27    0.9246
+   28    1.0785
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.234780D+00
-              MO Center=  9.9D-01,  2.4D+00,  2.2D+00, r^2= 3.8D-01
+ Vector    8  Occ=2.000000D+00  E=-1.310216D+00
+              MO Center= -1.3D-01,  8.6D-03,  5.7D-02, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.827522  2 F  s                 10     -0.253191  2 F  s          
-    11      0.229845  2 F  s          
+    30      0.440916  6 Cl s                  6      0.415581  1 C  s          
+    26     -0.340414  6 Cl s                 15      0.189739  2 F  s          
+     1     -0.158064  1 C  s                  2      0.152606  1 C  s          
+    34      0.150451  6 Cl s          
 
- Vector    9  Occ=2.000000D+00  E=-1.081275D+00
-              MO Center=  2.2D-01, -7.3D-01,  1.7D-01, r^2= 1.3D+00
+ Vector    9  Occ=2.000000D+00  E=-1.244114D+00
+              MO Center=  1.6D-01,  2.0D+00,  9.2D-01, r^2= 8.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.506042  6 Cl s                 34      0.410781  6 Cl s          
-    26     -0.403131  6 Cl s                  6      0.317104  1 C  s          
+    15      0.784767  2 F  s                 10     -0.243509  2 F  s          
+    11      0.222801  2 F  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.122231D-01
-              MO Center=  1.1D-02,  2.7D-01,  3.7D-02, r^2= 2.0D+00
+ Vector   10  Occ=2.000000D+00  E=-8.779446D-01
+              MO Center= -2.0D-01,  1.9D-01, -5.7D-02, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.586833  1 C  s                 34     -0.334903  6 Cl s          
-    30     -0.288732  6 Cl s                 26      0.239614  6 Cl s          
-     1     -0.185306  1 C  s                  2      0.184077  1 C  s          
+     6      0.576187  1 C  s                 34     -0.482822  6 Cl s          
+    30     -0.362485  6 Cl s                 26      0.283285  6 Cl s          
+    19      0.177547  3 H  s                  4      0.169858  1 C  py         
+     1     -0.152527  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.053564D-01
-              MO Center= -1.6D-01,  6.0D-01, -1.5D-01, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-7.112330D-01
+              MO Center= -1.4D-01,  2.1D-01, -4.2D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.334738  1 C  px                 7      0.270099  1 C  px         
-    23     -0.220514  5 H  s                 21      0.213193  4 H  s          
-     5     -0.183618  1 C  pz                24     -0.161893  5 H  s          
-    22      0.156460  4 H  s          
+     3      0.299857  1 C  px                 7      0.264653  1 C  px         
+    31      0.234625  6 Cl px                21      0.198267  4 H  s          
+     9     -0.190732  1 C  pz                 5     -0.189589  1 C  pz         
+    23     -0.161704  5 H  s          
 
- Vector   12  Occ=2.000000D+00  E=-6.011693D-01
-              MO Center=  8.5D-02,  7.4D-01,  2.5D-01, r^2= 1.5D+00
+ Vector   12  Occ=2.000000D+00  E=-6.643513D-01
+              MO Center= -1.2D-01,  1.8D-01,  8.0D-03, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.336356  1 C  pz                 9      0.294511  1 C  pz         
-    19      0.235055  3 H  s                  3      0.172048  1 C  px         
-     7      0.151607  1 C  px         
+    33      0.292905  6 Cl pz                 4      0.283178  1 C  py         
+     8      0.261478  1 C  py                34      0.257811  6 Cl s          
+    31      0.185032  6 Cl px                 5      0.180240  1 C  pz         
+    19      0.180052  3 H  s                  9      0.162369  1 C  pz         
 
- Vector   13  Occ=2.000000D+00  E=-4.822169D-01
-              MO Center=  2.2D-01, -7.0D-01,  1.8D-01, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-5.805515D-01
+              MO Center= -1.4D-01, -3.4D-01, -3.1D-02, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.484038  6 Cl py                36      0.379099  6 Cl py         
-     8     -0.237390  1 C  py                28     -0.228252  6 Cl py         
-     4     -0.224709  1 C  py         
+    32      0.471344  6 Cl py                34     -0.419654  6 Cl s          
+     5      0.236933  1 C  pz                28     -0.221193  6 Cl py         
+     4     -0.213731  1 C  py                 9      0.208500  1 C  pz         
+    36      0.183283  6 Cl py                33     -0.151762  6 Cl pz         
 
- Vector   14  Occ=2.000000D+00  E=-4.336811D-01
-              MO Center=  3.2D-01, -1.1D+00,  2.7D-01, r^2= 1.7D+00
+ Vector   14  Occ=2.000000D+00  E=-4.015333D-01
+              MO Center=  6.8D-02,  1.9D-01,  3.0D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.501352  6 Cl pz                37      0.460464  6 Cl pz         
-    31      0.278409  6 Cl px                35      0.255671  6 Cl px         
-    29     -0.232428  6 Cl pz         
+    33      0.433403  6 Cl pz                37      0.406074  6 Cl pz         
+    18      0.226517  2 F  pz                20     -0.220967  3 H  s          
+    36      0.219274  6 Cl py                32      0.213557  6 Cl py         
+    29     -0.196706  6 Cl pz                14      0.191933  2 F  pz         
+    22      0.184414  4 H  s          
 
- Vector   15  Occ=2.000000D+00  E=-4.327445D-01
-              MO Center=  2.9D-01, -1.1D+00,  2.0D-01, r^2= 1.5D+00
+ Vector   15  Occ=2.000000D+00  E=-3.796753D-01
+              MO Center= -7.1D-02, -4.6D-02,  2.8D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.502170  6 Cl px                35      0.461949  6 Cl px         
-    33     -0.289774  6 Cl pz                37     -0.266552  6 Cl pz         
-    27     -0.232765  6 Cl px         
+    35      0.526653  6 Cl px                31      0.514996  6 Cl px         
+    27     -0.233247  6 Cl px                24      0.217062  5 H  s          
+     7     -0.197423  1 C  px                18      0.189607  2 F  pz         
+     3     -0.184854  1 C  px                23      0.170006  5 H  s          
+    14      0.157683  2 F  pz         
 
- Vector   16  Occ=2.000000D+00  E=-3.453117D-01
-              MO Center=  9.9D-01,  2.4D+00,  2.2D+00, r^2= 4.3D-01
+ Vector   16  Occ=2.000000D+00  E=-3.484973D-01
+              MO Center=  1.8D-01,  2.1D+00,  9.8D-01, r^2= 5.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.577556  2 F  px                12      0.458396  2 F  px         
-    18     -0.285120  2 F  pz                14     -0.226430  2 F  pz         
+    16      0.584515  2 F  px                12      0.461418  2 F  px         
+    18     -0.240689  2 F  pz                14     -0.187611  2 F  pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.451649D-01
-              MO Center=  9.9D-01,  2.4D+00,  2.2D+00, r^2= 4.3D-01
+ Vector   17  Occ=2.000000D+00  E=-3.475023D-01
+              MO Center=  1.8D-01,  2.1D+00,  9.9D-01, r^2= 5.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.495740  2 F  py                13      0.394195  2 F  py         
-    18     -0.360247  2 F  pz                14     -0.285196  2 F  pz         
-    16     -0.199320  2 F  px                12     -0.157850  2 F  px         
+    17      0.509893  2 F  py                13      0.399127  2 F  py         
+    18     -0.324803  2 F  pz                14     -0.258270  2 F  pz         
+    16     -0.215347  2 F  px                12     -0.170551  2 F  px         
 
- Vector   18  Occ=2.000000D+00  E=-3.280968D-01
-              MO Center=  9.1D-01,  2.2D+00,  2.0D+00, r^2= 1.2D+00
+ Vector   18  Occ=2.000000D+00  E=-2.924081D-01
+              MO Center=  4.2D-02,  1.2D+00,  5.5D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.416443  2 F  pz                17      0.375863  2 F  py         
-    14      0.339017  2 F  pz                20     -0.325058  3 H  s          
-    13      0.305339  2 F  py                 6      0.303011  1 C  s          
-     9      0.207318  1 C  pz                16      0.189410  2 F  px         
-    12      0.154309  2 F  px         
+     6      0.404697  1 C  s                 18      0.365717  2 F  pz         
+    20     -0.318571  3 H  s                  8      0.306328  1 C  py         
+    17      0.304161  2 F  py                14      0.297125  2 F  pz         
+     9      0.262859  1 C  pz                13      0.247820  2 F  py         
+    37     -0.232758  6 Cl pz                36     -0.214910  6 Cl py         
 
- Vector   19  Occ=0.000000D+00  E= 1.604986D-01
-              MO Center=  8.1D-02, -2.1D-02,  9.2D-02, r^2= 2.5D+00
+ Vector   19  Occ=0.000000D+00  E= 3.200777D-01
+              MO Center= -5.3D-01,  2.3D-01, -4.5D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.878460  1 C  py                36      0.749126  6 Cl py         
-     6     -0.744195  1 C  s                 34      0.448791  6 Cl s          
-     4      0.349339  1 C  py                32      0.305440  6 Cl py         
-     7     -0.154200  1 C  px         
+     6      2.756528  1 C  s                 24     -1.542207  5 H  s          
+    22     -1.061750  4 H  s                 34     -0.903924  6 Cl s          
+    37      0.568032  6 Cl pz                36     -0.515253  6 Cl py         
+     7     -0.454509  1 C  px                 8     -0.431099  1 C  py         
+     9     -0.265290  1 C  pz                30      0.192859  6 Cl s          
 
- Vector   20  Occ=0.000000D+00  E= 3.081215D-01
-              MO Center= -3.5D-01,  7.8D-01, -4.4D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 3.625292D-01
+              MO Center= -2.9D-01,  3.6D-01, -9.2D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.991122  1 C  s                 24     -1.381455  5 H  s          
-    22     -1.357119  4 H  s                  9     -0.620207  1 C  pz         
-     7     -0.413683  1 C  px                 8      0.254599  1 C  py         
-    20     -0.201730  3 H  s                 30      0.175373  6 Cl s          
+    22      2.091403  4 H  s                 24     -1.794466  5 H  s          
+     7     -1.595262  1 C  px                 9      1.223489  1 C  pz         
+    35      0.337806  6 Cl px                20     -0.242717  3 H  s          
+    37     -0.217820  6 Cl pz                 3     -0.212025  1 C  px         
 
- Vector   21  Occ=0.000000D+00  E= 3.445522D-01
-              MO Center= -3.3D-01,  7.8D-01, -4.6D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 4.048116D-01
+              MO Center= -7.4D-02, -3.6D-01,  1.2D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.537085  4 H  s                 24     -1.513654  5 H  s          
-     7     -1.248350  1 C  px                 9      0.745528  1 C  pz         
-     3     -0.243736  1 C  px                 8     -0.171805  1 C  py         
+    34      2.489790  6 Cl s                  6     -2.164341  1 C  s          
+    36      1.844138  6 Cl py                 9     -1.284482  1 C  pz         
+     8      1.127254  1 C  py                37     -1.061212  6 Cl pz         
+     7     -0.719036  1 C  px                24     -0.719990  5 H  s          
+    22     -0.507561  4 H  s                 20      0.478045  3 H  s          
 
- Vector   22  Occ=0.000000D+00  E= 4.573390D-01
-              MO Center=  3.8D-01,  1.1D+00,  8.5D-01, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 6.061417D-01
+              MO Center= -1.0D-01,  5.1D-01,  1.6D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.079335  3 H  s                  9     -1.117708  1 C  pz         
-     6     -0.921414  1 C  s                  7     -0.596002  1 C  px         
-     8     -0.487703  1 C  py                24     -0.339380  5 H  s          
-    22     -0.332270  4 H  s                 15     -0.249081  2 F  s          
-     5     -0.214697  1 C  pz                18      0.201696  2 F  pz         
+    20      3.601342  3 H  s                  8     -2.066182  1 C  py         
+     6     -1.969260  1 C  s                  9     -0.888204  1 C  pz         
+    30     -0.720195  6 Cl s                 37      0.682878  6 Cl pz         
+    15     -0.569132  2 F  s                  7     -0.293620  1 C  px         
+    35      0.267631  6 Cl px                17      0.245537  2 F  py         
 
- Vector   23  Occ=0.000000D+00  E= 7.296096D-01
-              MO Center=  3.9D-01, -1.6D+00,  2.7D-01, r^2= 2.0D+00
+ Vector   23  Occ=0.000000D+00  E= 6.976067D-01
+              MO Center= -3.0D-01,  4.2D-01, -3.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34     -1.705756  6 Cl s                 30      1.695826  6 Cl s          
-    32     -0.504457  6 Cl py                26     -0.380519  6 Cl s          
-    36      0.315626  6 Cl py                 8     -0.249565  1 C  py         
-    28      0.152422  6 Cl py         
+    30      1.118517  6 Cl s                 34     -1.119754  6 Cl s          
+    20      0.799458  3 H  s                 36     -0.730491  6 Cl py         
+    37      0.600905  6 Cl pz                24      0.590498  5 H  s          
+     6     -0.429466  1 C  s                 32      0.420095  6 Cl py         
+    33     -0.417069  6 Cl pz                 9     -0.408720  1 C  pz         
 
- Vector   24  Occ=0.000000D+00  E= 8.085657D-01
-              MO Center=  2.9D-01, -1.0D+00,  2.4D-01, r^2= 2.3D+00
+ Vector   24  Occ=0.000000D+00  E= 7.962402D-01
+              MO Center=  7.1D-03, -1.0D+00, -3.9D-02, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.044046  6 Cl pz                37     -0.959385  6 Cl pz         
-    31      0.451248  6 Cl px                35     -0.409660  6 Cl px         
-    29     -0.301264  6 Cl pz                36     -0.277477  6 Cl py         
-    32      0.259732  6 Cl py                 9     -0.254603  1 C  pz         
-    19      0.226387  3 H  s                  5      0.174131  1 C  pz         
+    34      1.933870  6 Cl s                  8      1.100705  1 C  py         
+    30     -1.029706  6 Cl s                 32      0.945114  6 Cl py         
+    20     -0.884593  3 H  s                 37     -0.767460  6 Cl pz         
+    36     -0.413673  6 Cl py                33      0.305579  6 Cl pz         
+    28     -0.269530  6 Cl py                22     -0.236451  4 H  s          
 
- Vector   25  Occ=0.000000D+00  E= 8.096270D-01
-              MO Center=  2.9D-01, -1.0D+00,  2.1D-01, r^2= 2.3D+00
+ Vector   25  Occ=0.000000D+00  E= 8.227621D-01
+              MO Center=  2.5D-01, -5.8D-01,  2.1D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.041719  6 Cl px                35     -0.958160  6 Cl px         
-    33     -0.488505  6 Cl pz                37      0.450219  6 Cl pz         
-    27     -0.300566  6 Cl px                 7     -0.280246  1 C  px         
-    23     -0.206770  5 H  s                 21      0.190248  4 H  s          
-     3      0.176197  1 C  px                32      0.161600  6 Cl py         
+    31      1.151654  6 Cl px                35     -1.136515  6 Cl px         
+    20      0.731703  3 H  s                  8     -0.702225  1 C  py         
+    34     -0.610390  6 Cl s                 24     -0.383075  5 H  s          
+    27     -0.324190  6 Cl px                22      0.322041  4 H  s          
+    36     -0.315554  6 Cl py                30      0.262071  6 Cl s          
 
- Vector   26  Occ=0.000000D+00  E= 8.650460D-01
-              MO Center=  2.0D-01, -7.0D-01,  1.5D-01, r^2= 3.0D+00
+ Vector   26  Occ=0.000000D+00  E= 8.383745D-01
+              MO Center= -3.1D-01, -3.7D-01,  4.9D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.510415  6 Cl py                34      1.314959  6 Cl s          
-     8      1.008421  1 C  py                32     -0.995506  6 Cl py         
-    30     -0.864270  6 Cl s                 35     -0.346630  6 Cl px         
-     4     -0.326302  1 C  py                 6     -0.314262  1 C  s          
-    28      0.276080  6 Cl py                31      0.242887  6 Cl px         
+    34      1.811050  6 Cl s                 20     -1.367895  3 H  s          
+     8      1.285386  1 C  py                33     -0.995763  6 Cl pz         
+    30     -0.813286  6 Cl s                 35     -0.626161  6 Cl px         
+    36      0.560028  6 Cl py                37      0.498526  6 Cl pz         
+    24     -0.445110  5 H  s                 31      0.295890  6 Cl px         
 
- Vector   27  Occ=0.000000D+00  E= 9.503223D-01
-              MO Center=  8.2D-02,  4.2D-01,  1.9D-01, r^2= 2.6D+00
+ Vector   27  Occ=0.000000D+00  E= 9.246103D-01
+              MO Center= -1.9D-01,  5.8D-01, -2.4D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.272912  1 C  px                 9     -0.728592  1 C  pz         
-     3     -0.652307  1 C  px                35     -0.562074  6 Cl px         
-    23      0.472769  5 H  s                 21     -0.462856  4 H  s          
-     5      0.373196  1 C  pz                31      0.360708  6 Cl px         
-    37      0.324815  6 Cl pz                33     -0.209305  6 Cl pz         
+    20      1.245126  3 H  s                  7      0.611482  1 C  px         
+    37     -0.529642  6 Cl pz                19     -0.461363  3 H  s          
+     4     -0.416931  1 C  py                 9      0.400227  1 C  pz         
+    35     -0.382136  6 Cl px                 5     -0.359369  1 C  pz         
+     6     -0.353235  1 C  s                 23      0.353195  5 H  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.699032D-01
-              MO Center= -9.0D-02,  3.5D-01, -1.1D-01, r^2= 2.5D+00
+ Vector   28  Occ=0.000000D+00  E= 1.078524D+00
+              MO Center= -7.4D-02,  5.1D-01, -2.4D-01, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.345443  1 C  pz                 7      0.745524  1 C  px         
-     5     -0.704136  1 C  pz                37     -0.552710  6 Cl pz         
-    19     -0.450601  3 H  s                  3     -0.399489  1 C  px         
-    33      0.343460  6 Cl pz                21      0.304969  4 H  s          
-    35     -0.301439  6 Cl px                23      0.294152  5 H  s          
+     7      1.875266  1 C  px                 9     -1.650793  1 C  pz         
+    24      0.937029  5 H  s                 22     -0.861861  4 H  s          
+    21     -0.664120  4 H  s                  5      0.569048  1 C  pz         
+     3     -0.517655  1 C  px                23      0.336119  5 H  s          
+    35     -0.298257  6 Cl px                36      0.235165  6 Cl py         
 
 
  center of mass
  --------------
- x =   0.80033309 y =   0.33397394 z =   1.37104272
+ x =   0.01355820 y =   0.68629669 z =   0.65445774
 
  moments of inertia (a.u.)
  ------------------
-         812.380660663387         -89.109273283086         -81.206020804837
-         -89.109273283086         251.596924042023        -287.745578721483
-         -81.206020804837        -287.745578721483         643.411946695314
+         420.562276156265         -17.796805657553         -17.634407729858
+         -17.796805657553          75.054250585778         -79.743078804680
+         -17.634407729858         -79.743078804680         367.613727784739
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.69   1.99  0.37  1.51  1.23  1.58
-    2 F    9     9.84   1.98  0.42  2.47  1.58  3.39
-    3 H    1     0.69   0.43  0.26
-    4 H    1     0.72   0.47  0.25
-    5 H    1     0.73   0.47  0.25
-    6 Cl  17    17.33   2.00  1.96  5.91  1.10  2.97  0.90  2.50
+    1 C    6     7.18   1.99  0.41  2.09  1.13  1.56
+    2 F    9     9.83   1.98  0.42  2.49  1.56  3.38
+    3 H    1     0.57   0.54  0.03
+    4 H    1     0.76   0.50  0.26
+    5 H    1     0.76   0.53  0.23
+    6 Cl  17    16.91   2.00  1.96  5.91  1.12  3.21  0.86  1.85
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -91587,19 +64921,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -2.001983      0.000000     26.074565
-     1   0 1 0     -2.353276      0.000000     13.022602
-     1   0 0 1     -3.890456      0.000000     44.962381
+     1   1 0 0     -0.454712      0.000000     -0.738475
+     1   0 1 0     -2.757384      0.000000     24.162495
+     1   0 0 1     -1.876081      0.000000     19.979909
 
-     2   2 0 0    -22.491459      0.000000     43.619070
-     2   1 1 0     -6.730913      0.000000     50.375353
-     2   1 0 1     -7.041804      0.000000     74.421271
-     2   0 2 0    -39.183244      0.000000    296.830367
-     2   0 1 1    -15.908397      0.000000    151.226223
-     2   0 0 2    -34.563162      0.000000    164.171683
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -18.752721      0.000000      8.239705
+     2   1 1 0     -1.117704      0.000000      7.617501
+     2   1 0 1     -1.372491      0.000000      8.605164
+     2   0 2 0    -34.477451      0.000000    188.404143
+     2   0 1 1     -6.192327      0.000000     50.616032
+     2   0 0 2    -22.571624      0.000000     47.627005
 
                               NWChem Gradients Module
                               -----------------------
@@ -91616,3178 +64947,67 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.097407   1.285962   0.043022   -0.002864   0.007971  -0.003143
-   2 F       1.871863   4.491859   4.151222    0.002601   0.008261   0.006895
-   3 H       0.736935   2.226754   1.671241   -0.000741  -0.007546  -0.004124
-   4 H       0.774993   1.697423  -1.736885   -0.000052  -0.001596   0.001442
-   5 H      -2.120364   1.305926  -0.030995    0.001522  -0.001882   0.000363
-   6 Cl      0.612981  -2.373529   0.437640   -0.000465  -0.005208  -0.001434
+   1 C      -0.491386   0.814633  -0.763587    0.136419  -0.164956   0.459044
+   2 F       0.356245   4.098195   1.893156   -0.012402  -0.042822  -0.042731
+   3 H      -0.321546   2.142670   0.056591   -0.072360  -0.320854  -0.174564
+   4 H       0.576856   0.978669  -2.338127    0.002334  -0.016640   0.072015
+   5 H      -2.269720   0.753129  -0.456660    0.156621  -0.043832   0.073926
+   6 Cl      0.059885  -1.263737   0.603601   -0.210612   0.589103  -0.387692
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
-string: finished bead   9 energy=       -595.651353
- string: sum0,sum0_old=   2.9076300600747045E-002   4.2778149500652327E-002                    1 T   1.0000000000000000                         1
- string: gmax,grms,xrms,xmax=   4.7711926804881531E-002   1.2709642140417783E-002   5.7262797392611392E-002  0.54173349544048643     
-@zts     1   0.057263   0.541733   -595.7626426   -595.6361443   -595.6466434   -595.6361443   -595.6781019    201.6
- string: Path Energy #                    1
- string:                     1  -595.76264263441408     
- string:                     2  -595.75460516131545     
- string:                     3  -595.72197788725134     
- string:                     4  -595.67415916929792     
- string:                     5  -595.64094779053369     
- string:                     6  -595.63614429868710     
- string:                     7  -595.64307431327234     
- string:                     8  -595.64947111953450     
- string:                     9  -595.65135305572312     
- string:                    10  -595.64664337884915     
- string: iteration #                    2
- string: Fixed Point step
- string: <g|s>=   5.1291230267758951E-003
- string: <s|s>=  0.12985053216134765     
- string: running bead                     2
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.24554656    2.30026045    0.02179009     2.000
-     2   -0.41660421    4.95166158    0.37817698     1.720
-     3    0.80738202    1.78503645    1.67974008     1.300
-     4    0.77056916    1.73888373   -1.68246181     1.300
-     5   -2.07082036    1.34290276   -0.00870589     1.300
-     6    0.57889840   -3.41930483    0.29304912     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   169 )     169
-    2 (     23,   358 )     358
-    3 (     10,   134 )     134
-    4 (     10,   143 )     143
-    5 (     14,   135 )     135
-    6 (     28,   507 )     507
- number of -cosmo- surface points =      105
- molecular surface =     89.576 angstrom**2
- molecular volume  =     55.283 angstrom**3
- G(cav/disp)       =      1.308 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     201.6s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     201.6s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.819D+04 #integrals = 1.684D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7561276528  1.18D-01  2.96D-02    197.9
-                 2     -595.7570301166  8.44D-03  2.80D-03    197.9
-                 3     -595.7570391355  2.16D-04  8.59D-05    198.0
-                 4     -595.7570393229  2.97D-05  1.31D-05    198.1
-                 5     -595.7570393351  4.26D-06  1.92D-06    198.1
-                 6     -595.7570392952  6.65D-07  2.66D-07    198.2
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7570392952
- (electrostatic) solvation energy =       595.7570392952 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.757039295192
-      One-electron energy =  -1003.294942908010
-      Two-electron energy =    319.073614950850
- Nuclear repulsion energy =     81.922551838180
-             COSMO energy =      6.541736823788
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9722
-    2  -26.1101
-    3  -11.2225
-    4  -10.3611
-    5   -7.8240
-    6   -7.8240
-    7   -7.8239
-    8   -1.5395
-    9   -0.9466
-   10   -0.9228
-   11   -0.6639
-   12   -0.6541
-   13   -0.6233
-   14   -0.5015
-   15   -0.5006
-   16   -0.3625
-   17   -0.3623
-   18   -0.3589
-   19    0.3032
-   20    0.3413
-   21    0.3645
-   22    0.3895
-   23    0.7442
-   24    0.8692
-   25    0.8729
-   26    0.8831
-   27    0.9602
-   28    0.9639
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    9  Occ=2.000000D+00  E=-9.466394D-01
-              MO Center=  2.0D-01, -1.1D+00,  1.3D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.487482  6 Cl s                 30      0.482812  6 Cl s          
-    26     -0.404094  6 Cl s                  6      0.267830  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.227582D-01
-              MO Center= -2.2D-02,  5.6D-01,  6.7D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.503866  1 C  s                 34     -0.286797  6 Cl s          
-    30     -0.271615  6 Cl s                 15     -0.249795  2 F  s          
-    26      0.230257  6 Cl s                  2      0.185136  1 C  s          
-     1     -0.174619  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.638600D-01
-              MO Center= -1.7D-01,  2.0D+00,  1.2D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.335313  2 F  pz                14      0.311941  2 F  pz         
-     5      0.224122  1 C  pz                16      0.218355  2 F  px         
-     9      0.208602  1 C  pz                12      0.202297  2 F  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.540917D-01
-              MO Center= -2.1D-01,  2.0D+00,  6.8D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.372549  2 F  px                12      0.345729  2 F  px         
-     7      0.221511  1 C  px                18     -0.219972  2 F  pz         
-     3      0.211958  1 C  px                14     -0.204141  2 F  pz         
-
- Vector   13  Occ=2.000000D+00  E=-6.232673D-01
-              MO Center= -1.7D-01,  2.1D+00,  1.7D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.458807  2 F  py                13      0.386893  2 F  py         
-     4     -0.266812  1 C  py                18      0.180601  2 F  pz         
-    14      0.158360  2 F  pz         
-
- Vector   14  Occ=2.000000D+00  E=-5.015093D-01
-              MO Center= -2.5D-01,  1.6D+00, -6.5D-02, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.374927  2 F  px                12      0.313507  2 F  px         
-     3     -0.275098  1 C  px                24      0.230901  5 H  s          
-    22     -0.216214  4 H  s                 23      0.208985  5 H  s          
-    21     -0.195061  4 H  s                 18     -0.187129  2 F  pz         
-    14     -0.156348  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-5.006016D-01
-              MO Center= -3.6D-02,  1.7D+00,  2.4D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.374952  2 F  pz                14      0.314469  2 F  pz         
-     5     -0.274202  1 C  pz                19     -0.235978  3 H  s          
-    20     -0.225918  3 H  s                 16      0.203012  2 F  px         
-    12      0.170062  2 F  px                 9     -0.159518  1 C  pz         
-
- Vector   16  Occ=2.000000D+00  E=-3.625295D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.5D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.580073  6 Cl pz                33      0.548855  6 Cl pz         
-    29     -0.262742  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.623447D-01
-              MO Center=  3.0D-01, -1.8D+00,  1.5D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.581180  6 Cl px                31      0.550282  6 Cl px         
-    27     -0.263383  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.589100D-01
-              MO Center=  3.0D-01, -1.8D+00,  1.6D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.575234  6 Cl py                32      0.552484  6 Cl py         
-    28     -0.263580  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 3.032286D-01
-              MO Center= -3.7D-02,  9.7D-01,  1.1D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.849469  1 C  s                 20     -1.182897  3 H  s          
-    22     -0.944188  4 H  s                 24     -0.940763  5 H  s          
-     8     -0.891362  1 C  py                15      0.267105  2 F  s          
-     4     -0.207498  1 C  py                 7      0.179221  1 C  px         
-
- Vector   20  Occ=0.000000D+00  E= 3.412748D-01
-              MO Center= -2.1D-01,  1.0D+00, -2.5D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.039246  1 C  s                 22     -1.005675  4 H  s          
-    24     -0.915461  5 H  s                  9     -0.838791  1 C  pz         
-    20      0.812839  3 H  s                  7     -0.492307  1 C  px         
-    15     -0.391250  2 F  s                  8      0.328874  1 C  py         
-    17      0.328253  2 F  py                 5     -0.187321  1 C  pz         
-
- Vector   21  Occ=0.000000D+00  E= 3.644873D-01
-              MO Center= -3.6D-01,  8.3D-01, -3.7D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.493118  5 H  s                 22      1.411659  4 H  s          
-     7     -1.186862  1 C  px                 9      0.636346  1 C  pz         
-     3     -0.286573  1 C  px                 8     -0.166229  1 C  py         
-    16      0.160938  2 F  px                 5      0.154860  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.895334D-01
-              MO Center=  2.1D-01,  1.1D+00,  5.6D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.503368  3 H  s                  9     -0.934692  1 C  pz         
-     6     -0.871047  1 C  s                  8     -0.655290  1 C  py         
-    15      0.554544  2 F  s                  7     -0.422997  1 C  px         
-    17     -0.424929  2 F  py                22     -0.424540  4 H  s          
-    24     -0.357756  5 H  s                  5     -0.204461  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.442290D-01
-              MO Center=  2.9D-01, -1.7D+00,  1.4D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.745903  6 Cl s                 34     -1.610507  6 Cl s          
-    26     -0.416699  6 Cl s                  6     -0.397652  1 C  s          
-     4     -0.256175  1 C  py                32     -0.199813  6 Cl py         
-    20      0.188264  3 H  s                 36      0.179119  6 Cl py         
-
- Vector   24  Occ=0.000000D+00  E= 8.692458D-01
-              MO Center=  2.5D-01, -1.5D+00,  1.6D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.849378  6 Cl pz                31      0.798187  6 Cl px         
-    37      0.785429  6 Cl pz                35     -0.738558  6 Cl px         
-     9      0.359551  1 C  pz                 7     -0.333044  1 C  px         
-    21      0.246751  4 H  s                 29      0.246831  6 Cl pz         
-    27     -0.231920  6 Cl px                32      0.168001  6 Cl py         
-
- Vector   25  Occ=0.000000D+00  E= 8.728891D-01
-              MO Center=  2.8D-01, -1.5D+00,  1.3D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.870758  6 Cl px                35     -0.806825  6 Cl px         
-    33      0.795502  6 Cl pz                37     -0.737961  6 Cl pz         
-     7     -0.337597  1 C  px                 9     -0.338427  1 C  pz         
-    27     -0.252889  6 Cl px                29     -0.230977  6 Cl pz         
-    23     -0.198728  5 H  s                 19      0.179094  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 8.831003D-01
-              MO Center=  1.8D-01, -9.6D-01,  1.1D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.027362  6 Cl py                36     -0.925345  6 Cl py         
-     4     -0.507747  1 C  py                 8      0.382585  1 C  py         
-     6     -0.343652  1 C  s                 28     -0.300054  6 Cl py         
-    33      0.223609  6 Cl pz                20      0.215005  3 H  s          
-    37     -0.211958  6 Cl pz                19      0.162447  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.602035D-01
-              MO Center= -1.6D-01,  1.0D+00, -1.2D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.200445  1 C  pz                 7      0.790350  1 C  px         
-     5     -0.640900  1 C  pz                19     -0.512920  3 H  s          
-     3     -0.434204  1 C  px                37     -0.303715  6 Cl pz         
-    23      0.301970  5 H  s                 33      0.301881  6 Cl pz         
-    21      0.241817  4 H  s                 35     -0.190979  6 Cl px         
-
- Vector   28  Occ=0.000000D+00  E= 9.638519D-01
-              MO Center= -5.6D-02,  9.7D-01,  1.3D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.106735  1 C  px                 9     -0.752856  1 C  pz         
-     3     -0.618592  1 C  px                21     -0.481809  4 H  s          
-    23      0.445449  5 H  s                  5      0.418546  1 C  pz         
-    35     -0.329873  6 Cl px                31      0.326498  6 Cl px         
-    37      0.227891  6 Cl pz                33     -0.226070  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.12878997 y =   0.10164440 z =   0.25629985
-
- moments of inertia (a.u.)
- ------------------
-         952.412414398218         116.090638342738          -0.675979111035
-         116.090638342738          27.063034144410           0.597403780053
-          -0.675979111035           0.597403780053         965.694667654114
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.19   1.99  0.38  1.54  1.02  1.26
-    2 F    9     9.46   1.98  0.44  2.46  1.55  3.02
-    3 H    1     0.78   0.49  0.29
-    4 H    1     0.80   0.48  0.31
-    5 H    1     0.79   0.48  0.31
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.14
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.492255      0.000000      4.125686
-     1   0 1 0      2.263949      0.000000      5.105158
-     1   0 0 1     -0.426129      0.000000      8.504741
-
-     2   2 0 0    -20.576531      0.000000     13.154827
-     2   1 1 0      2.696855      0.000000    -55.604959
-     2   1 0 1     -0.066373      0.000000      1.511689
-     2   0 2 0    -40.140348      0.000000    459.189194
-     2   0 1 1      0.351202      0.000000      0.180865
-     2   0 0 2    -20.269608      0.000000      8.402212
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.245547   2.300260   0.021790   -0.007339   0.011200  -0.013096
-   2 F      -0.416604   4.951662   0.378177    0.011907  -0.006095   0.018833
-   3 H       0.807382   1.785036   1.679740   -0.001983   0.015308   0.003985
-   4 H       0.770569   1.738884  -1.682462    0.002648  -0.013525  -0.007150
-   5 H      -2.070820   1.342903  -0.008706   -0.004599  -0.014028  -0.002955
-   6 Cl      0.578898  -3.419305   0.293049   -0.000634   0.007140   0.000383
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.36   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.36   |
-                 ----------------------------------------
-string: finished bead   2 energy=       -595.757039
- string: running bead                     3
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.24928175    2.21895116    0.01232819     2.000
-     2   -0.12706003    4.98657759    0.87119032     1.720
-     3    0.80767323    1.78562562    1.68023266     1.300
-     4    0.75030640    1.72541575   -1.74996394     1.300
-     5   -2.12428159    1.33904280   -0.04705467     1.300
-     6    0.58486988   -3.17731795    0.36196482     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   169 )     169
-    2 (     24,   370 )     370
-    3 (     10,   124 )     124
-    4 (     10,   149 )     149
-    5 (     14,   139 )     139
-    6 (     28,   501 )     501
- number of -cosmo- surface points =      104
- molecular surface =     89.778 angstrom**2
- molecular volume  =     55.345 angstrom**3
- G(cav/disp)       =      1.309 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     202.6s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     202.6s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 104
-rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 104
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42390
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.896D+04 #integrals = 1.729D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7287907326  1.65D-01  4.92D-02    198.8
-                 2     -595.7306470322  1.29D-02  4.83D-03    198.9
-                 3     -595.7306698111  4.50D-04  1.81D-04    198.9
-                 4     -595.7306702137  4.34D-05  1.89D-05    199.0
-                 5     -595.7306702132  3.77D-06  1.24D-06    199.1
-                 6     -595.7306701045  1.18D-06  4.24D-07    199.1
-                 7     -595.7306702151  4.25D-07  1.23D-07    199.2
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7306702151
- (electrostatic) solvation energy =       595.7306702151 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.730670215104
-      One-electron energy =  -1003.937718980554
-      Two-electron energy =    319.551188394459
- Nuclear repulsion energy =     82.065490112410
-             COSMO energy =      6.590370258581
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9722
-    2  -26.0862
-    3  -11.2301
-    4  -10.3612
-    5   -7.8240
-    6   -7.8240
-    7   -7.8239
-    8   -1.4925
-    9   -0.9504
-   10   -0.9178
-   11   -0.6478
-   12   -0.6233
-   13   -0.5778
-   14   -0.5087
-   15   -0.4952
-   16   -0.3629
-   17   -0.3627
-   18   -0.3570
-   19    0.2750
-   20    0.3067
-   21    0.3583
-   22    0.3809
-   23    0.7425
-   24    0.8668
-   25    0.8735
-   26    0.8980
-   27    0.9639
-   28    0.9687
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.492499D+00
-              MO Center= -7.0D-02,  2.5D+00,  4.3D-01, r^2= 4.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.782580  2 F  s                 10     -0.246653  2 F  s          
-    11      0.235295  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.504384D-01
-              MO Center=  2.0D-01, -9.4D-01,  1.5D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.475431  6 Cl s                 34      0.477643  6 Cl s          
-    26     -0.397533  6 Cl s                  6      0.284579  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.178167D-01
-              MO Center=  2.2D-04,  4.5D-01,  9.1D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.512788  1 C  s                 34     -0.304305  6 Cl s          
-    30     -0.283362  6 Cl s                 26      0.241287  6 Cl s          
-    15     -0.215433  2 F  s                  2      0.184823  1 C  s          
-     1     -0.175200  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.478106D-01
-              MO Center= -9.9D-02,  1.8D+00,  2.2D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17     -0.250000  2 F  py                 5      0.247413  1 C  pz         
-    13     -0.222010  2 F  py                18      0.220498  2 F  pz         
-    14      0.204991  2 F  pz                 9      0.202112  1 C  pz         
-    16      0.176064  2 F  px                12      0.162252  2 F  px         
-    19      0.157536  3 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.233495D-01
-              MO Center= -1.3D-01,  1.9D+00,  1.5D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.339898  2 F  px                12      0.311865  2 F  px         
-     7      0.238362  1 C  px                 3      0.228589  1 C  px         
-    18     -0.211967  2 F  pz                14     -0.194431  2 F  pz         
-
- Vector   13  Occ=2.000000D+00  E=-5.777756D-01
-              MO Center= -6.5D-02,  2.2D+00,  3.7D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.354475  2 F  pz                17      0.336724  2 F  py         
-    14      0.305479  2 F  pz                13      0.279963  2 F  py         
-     4     -0.226532  1 C  py                 8     -0.167679  1 C  py         
-    16      0.162551  2 F  px         
-
- Vector   14  Occ=2.000000D+00  E=-5.086591D-01
-              MO Center= -1.7D-01,  1.7D+00,  8.2D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.397704  2 F  px                12      0.336889  2 F  px         
-     3     -0.252322  1 C  px                18     -0.215226  2 F  pz         
-    24      0.213612  5 H  s                 22     -0.209160  4 H  s          
-    23      0.189403  5 H  s                 21     -0.184038  4 H  s          
-    14     -0.182076  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.952425D-01
-              MO Center=  1.7D-02,  1.8D+00,  3.8D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18     -0.305562  2 F  pz                17      0.292802  2 F  py         
-    14     -0.260341  2 F  pz                 5      0.243897  1 C  pz         
-    13      0.240798  2 F  py                19      0.220754  3 H  s          
-    16     -0.200807  2 F  px                20      0.175204  3 H  s          
-    12     -0.170168  2 F  px                 9      0.161663  1 C  pz         
-
- Vector   16  Occ=2.000000D+00  E=-3.628895D-01
-              MO Center=  3.1D-01, -1.7D+00,  1.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.536305  6 Cl pz                33      0.507380  6 Cl pz         
-    29     -0.242898  6 Cl pz                35      0.215030  6 Cl px         
-    31      0.203505  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.626598D-01
-              MO Center=  3.1D-01, -1.7D+00,  1.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.540663  6 Cl px                31      0.511692  6 Cl px         
-    27     -0.244925  6 Cl px                37     -0.211379  6 Cl pz         
-    33     -0.199981  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.569777D-01
-              MO Center=  3.0D-01, -1.6D+00,  2.0D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.572260  6 Cl py                32      0.546588  6 Cl py         
-    28     -0.260846  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 2.749912D-01
-              MO Center= -6.8D-02,  1.4D+00,  1.6D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.897913  3 H  s                  8      0.817141  1 C  py         
-    15     -0.435477  2 F  s                  9     -0.391430  1 C  pz         
-    17      0.383726  2 F  py                 4      0.339613  1 C  py         
-     7     -0.330770  1 C  px                13      0.218271  2 F  py         
-     6     -0.187070  1 C  s                 18      0.173188  2 F  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.067195D-01
-              MO Center= -2.3D-01,  7.9D-01, -3.3D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.142039  1 C  s                 22     -1.266397  4 H  s          
-    24     -1.204033  5 H  s                 20     -0.673573  3 H  s          
-     8     -0.404241  1 C  py                 9     -0.298265  1 C  pz         
-     1     -0.168775  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.582966D-01
-              MO Center= -3.7D-01,  8.3D-01, -4.0D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.456904  5 H  s                 22      1.399332  4 H  s          
-     7     -1.136846  1 C  px                 9      0.682606  1 C  pz         
-     3     -0.278512  1 C  px                 5      0.167979  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.809035D-01
-              MO Center=  2.4D-01,  1.0D+00,  6.2D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.783489  3 H  s                  9     -1.169523  1 C  pz         
-     7     -0.670858  1 C  px                24     -0.662167  5 H  s          
-    22     -0.594758  4 H  s                  6     -0.585742  1 C  s          
-     8     -0.434467  1 C  py                15      0.343909  2 F  s          
-    17     -0.297695  2 F  py                 5     -0.241939  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.424687D-01
-              MO Center=  3.0D-01, -1.6D+00,  1.7D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.742565  6 Cl s                 34     -1.599174  6 Cl s          
-    26     -0.417790  6 Cl s                  6     -0.327513  1 C  s          
-     4     -0.248999  1 C  py                32     -0.214313  6 Cl py         
-    36      0.205098  6 Cl py                 8      0.183015  1 C  py         
-    20      0.165709  3 H  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.668458D-01
-              MO Center=  2.5D-01, -1.3D+00,  1.9D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.891489  6 Cl px                35     -0.820667  6 Cl px         
-    33     -0.733279  6 Cl pz                37      0.675054  6 Cl pz         
-     7     -0.395173  1 C  px                 9      0.335281  1 C  pz         
-    27     -0.259351  6 Cl px                21      0.248275  4 H  s          
-    29      0.213326  6 Cl pz                23     -0.199458  5 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.735074D-01
-              MO Center=  2.6D-01, -1.4D+00,  1.5D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.912196  6 Cl pz                37     -0.845858  6 Cl pz         
-    31      0.747223  6 Cl px                35     -0.691921  6 Cl px         
-     9     -0.453971  1 C  pz                 7     -0.350224  1 C  px         
-    29     -0.264893  6 Cl pz                20      0.231941  3 H  s          
-    27     -0.217043  6 Cl px                19      0.201909  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 8.980040D-01
-              MO Center=  2.1D-01, -1.0D+00,  1.5D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.083596  6 Cl py                36     -0.973977  6 Cl py         
-     4     -0.450416  1 C  py                 8      0.349688  1 C  py         
-    28     -0.316079  6 Cl py                 6     -0.258919  1 C  s          
-    20      0.164967  3 H  s                 19      0.158633  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.639356D-01
-              MO Center= -1.2D-01,  9.4D-01, -1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.047286  1 C  pz                 7      1.023743  1 C  px         
-     3     -0.569772  1 C  px                 5     -0.547135  1 C  pz         
-    19     -0.450487  3 H  s                 23      0.394608  5 H  s          
-    35     -0.285969  6 Cl px                31      0.280120  6 Cl px         
-    37     -0.269951  6 Cl pz                33      0.263546  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.687039D-01
-              MO Center= -1.1D-01,  8.6D-01,  1.4D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.973883  1 C  pz                 7     -0.866232  1 C  px         
-     5     -0.547800  1 C  pz                21      0.517617  4 H  s          
-     3      0.501570  1 C  px                23     -0.365685  5 H  s          
-    35      0.333285  6 Cl px                37     -0.325687  6 Cl pz         
-    31     -0.322735  6 Cl px                33      0.316713  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.20982785 y =   0.21952648 z =   0.42380993
-
- moments of inertia (a.u.)
- ------------------
-         901.761842763867          86.944701213033           0.726883102169
-          86.944701213033          28.294225312129         -36.143814956253
-           0.726883102169         -36.143814956253         904.966591926684
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.25   1.99  0.38  1.49  1.06  1.33
-    2 F    9     9.46   1.98  0.44  2.44  1.55  3.04
-    3 H    1     0.75   0.49  0.26
-    4 H    1     0.78   0.47  0.31
-    5 H    1     0.78   0.47  0.30
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.13
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.615637      0.000000      6.737255
-     1   0 1 0      1.857854      0.000000      9.028584
-     1   0 0 1     -0.720500      0.000000     13.951298
-
-     2   2 0 0    -20.428388      0.000000     12.061252
-     2   1 1 0      2.108691      0.000000    -40.720327
-     2   1 0 1     -0.093828      0.000000      2.728286
-     2   0 2 0    -39.720724      0.000000    432.915563
-     2   0 1 1     -0.531823      0.000000     19.628985
-     2   0 0 2    -20.438060      0.000000     14.946750
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.249282   2.218951   0.012328   -0.020583  -0.024853  -0.032243
-   2 F      -0.127060   4.986578   0.871190    0.023140   0.021938   0.044033
-   3 H       0.807673   1.785626   1.680233    0.001059   0.036560   0.009614
-   4 H       0.750306   1.725416  -1.749964    0.004998  -0.023341  -0.015920
-   5 H      -2.124282   1.339043  -0.047055   -0.007593  -0.023371  -0.006476
-   6 Cl      0.584870  -3.177318   0.361965   -0.001021   0.013066   0.000993
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
-string: finished bead   3 energy=       -595.730670
- string: running bead                     4
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.22213737    1.97616485   -0.00753475     2.000
-     2    0.11353418    5.08364476    1.30079823     1.720
-     3    0.80550014    1.87848046    1.69983313     1.300
-     4    0.76604549    1.69762524   -1.78672311     1.300
-     5   -2.16437660    1.30784776   -0.05501578     1.300
-     6    0.56987459   -3.05500360    0.35298821     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   171 )     171
-    2 (     24,   388 )     388
-    3 (      8,   108 )     108
-    4 (      9,   147 )     147
-    5 (     14,   140 )     140
-    6 (     28,   489 )     489
- number of -cosmo- surface points =      102
- molecular surface =     89.426 angstrom**2
- molecular volume  =     55.128 angstrom**3
- G(cav/disp)       =      1.307 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     203.7s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     203.7s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 104 long, buffer is 102
-rtdb_seq_get: "cosmo:qrawe" is 104 long, buffer is 102
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.920D+04 #integrals = 1.742D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6813183556  1.01D-01  3.08D-02    199.8
-                 2     -595.6821988137  5.57D-03  2.90D-03    199.9
-                 3     -595.6822075604  4.82D-04  2.09D-04    199.9
-                 4     -595.6822079899  7.70D-05  3.35D-05    200.0
-                 5     -595.6822078651  1.26D-05  4.93D-06    200.1
-                 6     -595.6822079497  1.59D-06  5.92D-07    200.2
-                 7     -595.6822079318  1.85D-07  9.26D-08    200.2
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6822079318
- (electrostatic) solvation energy =       595.6822079318 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.682207931785
-      One-electron energy =  -1001.673891646150
-      Two-electron energy =    318.655256130374
- Nuclear repulsion energy =     80.762214218833
-             COSMO energy =      6.574213365159
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9783
-    2  -26.0181
-    3  -11.2460
-    4  -10.3674
-    5   -7.8303
-    6   -7.8300
-    7   -7.8300
-    8   -1.4091
-    9   -0.9625
-   10   -0.9203
-   11   -0.6335
-   12   -0.6026
-   13   -0.5001
-   14   -0.4957
-   15   -0.4662
-   16   -0.3677
-   17   -0.3674
-   18   -0.3565
-   19    0.1888
-   20    0.2987
-   21    0.3517
-   22    0.3658
-   23    0.7412
-   24    0.8568
-   25    0.8613
-   26    0.9176
-   27    0.9577
-   28    0.9597
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.409113D+00
-              MO Center=  5.6D-02,  2.6D+00,  6.7D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.799420  2 F  s                 10     -0.250195  2 F  s          
-    11      0.237758  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.624845D-01
-              MO Center=  1.6D-01, -7.1D-01,  1.3D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.449305  6 Cl s                 34      0.441480  6 Cl s          
-    26     -0.373443  6 Cl s                  6      0.334784  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.203047D-01
-              MO Center=  3.7D-02,  1.2D-01,  7.6D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.495775  1 C  s                 34     -0.354118  6 Cl s          
-    30     -0.324911  6 Cl s                 26      0.277624  6 Cl s          
-     2      0.185053  1 C  s                  1     -0.170726  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.334976D-01
-              MO Center= -1.8D-02,  1.3D+00,  2.3D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.313616  1 C  pz                 9      0.234865  1 C  pz         
-    19      0.222626  3 H  s                 17     -0.210417  2 F  py         
-    13     -0.186867  2 F  py                 3      0.181072  1 C  px         
-    20      0.155082  3 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.025510D-01
-              MO Center= -1.9D-01,  1.1D+00, -1.1D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.321652  1 C  px                 7      0.266211  1 C  px         
-    21      0.211262  4 H  s                 23     -0.210223  5 H  s          
-     5     -0.191266  1 C  pz                 9     -0.158388  1 C  pz         
-    16      0.153364  2 F  px                22      0.152870  4 H  s          
-    24     -0.152568  5 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-5.000758D-01
-              MO Center=  4.5D-02,  2.4D+00,  6.0D-01, r^2= 1.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.499925  2 F  pz                14      0.425168  2 F  pz         
-    16      0.269927  2 F  px                12      0.229872  2 F  px         
-     8     -0.154405  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.957245D-01
-              MO Center=  1.9D-02,  2.5D+00,  5.7D-01, r^2= 1.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.512896  2 F  px                12      0.436439  2 F  px         
-    18     -0.284865  2 F  pz                14     -0.242284  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.661770D-01
-              MO Center=  7.2D-02,  1.8D+00,  5.1D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.481931  2 F  py                13      0.400101  2 F  py         
-     8     -0.183238  1 C  py                 5      0.155757  1 C  pz         
-
- Vector   16  Occ=2.000000D+00  E=-3.677474D-01
-              MO Center=  3.0D-01, -1.6D+00,  1.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.514798  6 Cl pz                33      0.490268  6 Cl pz         
-    35      0.264820  6 Cl px                31      0.252023  6 Cl px         
-    29     -0.234359  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.674138D-01
-              MO Center=  3.0D-01, -1.6D+00,  1.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.515596  6 Cl px                31      0.491430  6 Cl px         
-    37     -0.261216  6 Cl pz                33     -0.249001  6 Cl pz         
-    27     -0.234846  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.564649D-01
-              MO Center=  2.8D-01, -1.2D+00,  2.4D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.561809  6 Cl py                32      0.527505  6 Cl py         
-    28     -0.252163  6 Cl py                17     -0.188123  2 F  py         
-
- Vector   19  Occ=0.000000D+00  E= 1.887589D-01
-              MO Center= -1.0D-01,  1.3D+00,  9.0D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.691426  1 C  py                 4      0.413657  1 C  py         
-    17      0.353602  2 F  py                15     -0.288917  2 F  s          
-    13      0.226225  2 F  py                20      0.215892  3 H  s          
-    18      0.199141  2 F  pz                 6      0.168941  1 C  s          
-     7     -0.157512  1 C  px                36      0.152972  6 Cl py         
-
- Vector   20  Occ=0.000000D+00  E= 2.987269D-01
-              MO Center= -2.3D-01,  8.0D-01, -2.4D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.149580  1 C  s                 24     -1.195514  5 H  s          
-    22     -1.188551  4 H  s                 20     -0.798817  3 H  s          
-     8     -0.364516  1 C  py                 9     -0.200829  1 C  pz         
-     1     -0.161592  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.517439D-01
-              MO Center= -3.5D-01,  8.0D-01, -4.6D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.485034  4 H  s                 24     -1.466713  5 H  s          
-     7     -1.176255  1 C  px                 9      0.710209  1 C  pz         
-     3     -0.269687  1 C  px                 5      0.162431  1 C  pz         
-     8     -0.150651  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 3.657792D-01
-              MO Center=  2.9D-01,  9.5D-01,  6.7D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.002849  3 H  s                  9     -1.296493  1 C  pz         
-     7     -0.753213  1 C  px                24     -0.733983  5 H  s          
-    22     -0.707027  4 H  s                  6     -0.439697  1 C  s          
-     5     -0.238695  1 C  pz                 8     -0.221672  1 C  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.411909D-01
-              MO Center=  3.1D-01, -1.7D+00,  1.9D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.750076  6 Cl s                 34     -1.602386  6 Cl s          
-    26     -0.419974  6 Cl s                  6     -0.268124  1 C  s          
-    32     -0.254969  6 Cl py                36      0.247337  6 Cl py         
-     4     -0.201016  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.568112D-01
-              MO Center=  2.2D-01, -1.1D+00,  1.8D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.818069  6 Cl px                33     -0.747854  6 Cl pz         
-    35     -0.743938  6 Cl px                37      0.680552  6 Cl pz         
-     7     -0.459530  1 C  px                 9      0.445808  1 C  pz         
-    21      0.287170  4 H  s                 27     -0.238600  6 Cl px         
-    23     -0.217774  5 H  s                 29      0.218099  6 Cl pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.613488D-01
-              MO Center=  2.1D-01, -1.2D+00,  9.2D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.837741  6 Cl pz                37     -0.766862  6 Cl pz         
-    31      0.745400  6 Cl px                35     -0.682418  6 Cl px         
-     9     -0.547682  1 C  pz                 7     -0.463209  1 C  px         
-    20      0.257472  3 H  s                 19      0.253384  3 H  s          
-    29     -0.243969  6 Cl pz                27     -0.217075  6 Cl px         
-
- Vector   26  Occ=0.000000D+00  E= 9.175714D-01
-              MO Center=  2.3D-01, -1.2D+00,  1.5D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.141180  6 Cl py                36     -1.065400  6 Cl py         
-    28     -0.329791  6 Cl py                 4     -0.263218  1 C  py         
-     6     -0.213399  1 C  s                 21      0.204647  4 H  s          
-    23      0.204430  5 H  s                 19      0.194853  3 H  s          
-    30      0.184205  6 Cl s                 31     -0.174607  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.576825D-01
-              MO Center=  6.5D-02,  6.1D-01,  5.0D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.307497  1 C  px                 3     -0.724712  1 C  px         
-    35     -0.561381  6 Cl px                31      0.537401  6 Cl px         
-    23      0.506062  5 H  s                 21     -0.294439  4 H  s          
-    19     -0.155347  3 H  s                 27     -0.151074  6 Cl px         
-
- Vector   28  Occ=0.000000D+00  E= 9.597089D-01
-              MO Center= -2.1D-01,  6.0D-01, -8.0D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.399465  1 C  pz                 5     -0.738102  1 C  pz         
-    37     -0.544468  6 Cl pz                33      0.521369  6 Cl pz         
-    21      0.422939  4 H  s                 19     -0.370877  3 H  s          
-     7      0.261026  1 C  px                20     -0.202980  3 H  s          
-     4      0.194257  1 C  py                22      0.171404  4 H  s          
-
-
- center of mass
- --------------
- x =   0.27281505 y =   0.26651847 z =   0.53374194
-
- moments of inertia (a.u.)
- ------------------
-         890.479719637007          60.215751854863           0.065255980437
-          60.215751854863          36.007976270082         -78.018727379904
-           0.065255980437         -78.018727379904         880.521888262793
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.33   1.99  0.41  1.44  1.10  1.39
-    2 F    9     9.52   1.98  0.44  2.43  1.56  3.11
-    3 H    1     0.71   0.48  0.23
-    4 H    1     0.74   0.47  0.27
-    5 H    1     0.74   0.47  0.27
-    6 Cl  17    17.95   2.00  1.96  5.91  1.05  2.94  0.99  3.11
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.711705      0.000000      8.784020
-     1   0 1 0      1.167797      0.000000     10.558684
-     1   0 0 1     -1.037629      0.000000     17.520869
-
-     2   2 0 0    -20.097382      0.000000     11.853132
-     2   1 1 0      1.476677      0.000000    -27.052946
-     2   1 0 1     -0.205600      0.000000      4.878491
-     2   0 2 0    -41.974934      0.000000    422.805247
-     2   0 1 1     -2.233848      0.000000     41.181326
-     2   0 0 2    -20.658923      0.000000     23.432075
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.222137   1.976165  -0.007535   -0.014628  -0.046650  -0.035849
-   2 F       0.113534   5.083645   1.300798    0.023723   0.031065   0.048359
-   3 H       0.805500   1.878480   1.699833   -0.002238   0.039751   0.004478
-   4 H       0.766045   1.697625  -1.786723    0.002024  -0.018824  -0.011876
-   5 H      -2.164377   1.307848  -0.055016   -0.008000  -0.019851  -0.006812
-   6 Cl      0.569875  -3.055004   0.352988   -0.000880   0.014510   0.001700
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
-                 ----------------------------------------
-string: finished bead   4 energy=       -595.682208
- string: running bead                     5
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.19590329    1.69610020   -0.02914217     2.000
-     2    0.33495371    5.16653017    1.69395873     1.720
-     3    0.78711071    2.02698826    1.70134270     1.300
-     4    0.77741172    1.68242066   -1.80440185     1.300
-     5   -2.18269522    1.29382950   -0.05594886     1.300
-     6    0.55485937   -2.93153483    0.34041383     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   159 )     159
-    2 (     24,   414 )     414
-    3 (      8,    93 )      93
-    4 (     12,   159 )     159
-    5 (     14,   143 )     143
-    6 (     28,   482 )     482
- number of -cosmo- surface points =      105
- molecular surface =     89.416 angstrom**2
- molecular volume  =     54.971 angstrom**3
- G(cav/disp)       =      1.307 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     204.7s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     204.7s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.899D+04 #integrals = 1.754D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6441803566  9.43D-02  2.88D-02    200.8
-                 2     -595.6449757375  3.64D-03  1.46D-03    200.9
-                 3     -595.6449788933  1.29D-04  8.38D-05    201.0
-                 4     -595.6449793004  1.69D-05  9.48D-06    201.1
-                 5     -595.6449791836  1.54D-06  6.51D-07    201.1
-                 6     -595.6449793659  1.31D-06  8.38D-07    201.2
-                 7     -595.6449791375  1.56D-06  7.23D-07    201.3
-                 8     -595.6449792950  1.07D-06  6.89D-07    201.3
-                 9     -595.6449790984  1.39D-06  6.28D-07    201.4
-                10     -595.6449792385  8.97D-07  5.55D-07    201.4
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6449792385
- (electrostatic) solvation energy =       595.6449792385 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.644979238488
-      One-electron energy =  -1001.009999379826
-      Two-electron energy =    318.501954088270
- Nuclear repulsion energy =     80.361060704659
-             COSMO energy =      6.502005348409
-
-        Time for solution =      0.7s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9989
-    2  -25.9208
-    3  -11.2563
-    4  -10.3881
-    5   -7.8512
-    6   -7.8504
-    7   -7.8504
-    8   -1.3283
-    9   -0.9861
-   10   -0.9244
-   11   -0.6301
-   12   -0.6179
-   13   -0.4320
-   14   -0.4308
-   15   -0.4218
-   16   -0.3823
-   17   -0.3820
-   18   -0.3514
-   19    0.1367
-   20    0.2946
-   21    0.3489
-   22    0.3769
-   23    0.7398
-   24    0.8384
-   25    0.8401
-   26    0.9221
-   27    0.9518
-   28    0.9628
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.328293D+00
-              MO Center=  1.8D-01,  2.7D+00,  8.8D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.812920  2 F  s                 10     -0.251482  2 F  s          
-    11      0.234005  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.861356D-01
-              MO Center=  1.6D-01, -7.3D-01,  1.1D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.459022  6 Cl s                 34      0.433340  6 Cl s          
-    26     -0.377319  6 Cl s                  6      0.334978  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.243637D-01
-              MO Center=  2.0D-02,  9.8D-02,  3.6D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.506979  1 C  s                 34     -0.356334  6 Cl s          
-    30     -0.319854  6 Cl s                 26      0.273940  6 Cl s          
-     2      0.195445  1 C  s                  1     -0.175668  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.300746D-01
-              MO Center=  2.2D-02,  1.1D+00,  2.4D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.342431  1 C  pz                 9      0.261274  1 C  pz         
-    19      0.245211  3 H  s                  3      0.193245  1 C  px         
-    20      0.150706  3 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.178931D-01
-              MO Center= -2.2D-01,  8.5D-01, -2.1D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.349098  1 C  px                 7      0.259006  1 C  px         
-    21      0.229675  4 H  s                 23     -0.230736  5 H  s          
-     5     -0.204171  1 C  pz                24     -0.164160  5 H  s          
-    22      0.162801  4 H  s                  9     -0.151492  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.320154D-01
-              MO Center=  1.7D-01,  1.4D+00,  5.9D-01, r^2= 4.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.389233  2 F  pz                14      0.322045  2 F  pz         
-    32      0.280052  6 Cl py                36      0.248117  6 Cl py         
-     8     -0.223110  1 C  py                16      0.220528  2 F  px         
-    12      0.182584  2 F  px         
-
- Vector   14  Occ=2.000000D+00  E=-4.307635D-01
-              MO Center=  1.7D-01,  2.7D+00,  8.8D-01, r^2= 5.5D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.532243  2 F  px                12      0.438548  2 F  px         
-    18     -0.325603  2 F  pz                14     -0.268248  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.217699D-01
-              MO Center=  1.7D-01,  1.9D+00,  7.1D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.408259  2 F  py                13      0.337287  2 F  py         
-    18     -0.286118  2 F  pz                14     -0.236567  2 F  pz         
-    16     -0.232003  2 F  px                32      0.207047  6 Cl py         
-    36      0.207730  6 Cl py                12     -0.191797  2 F  px         
-
- Vector   16  Occ=2.000000D+00  E=-3.822546D-01
-              MO Center=  2.9D-01, -1.5D+00,  1.9D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.537490  6 Cl pz                33      0.525461  6 Cl pz         
-    29     -0.249721  6 Cl pz                35      0.189938  6 Cl px         
-    31      0.185093  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.820024D-01
-              MO Center=  2.9D-01, -1.5D+00,  1.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.538354  6 Cl px                31      0.527036  6 Cl px         
-    27     -0.250375  6 Cl px                37     -0.188675  6 Cl pz         
-    33     -0.184888  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.513768D-01
-              MO Center=  2.4D-01,  3.2D-01,  4.9D-01, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.457264  6 Cl py                32      0.411674  6 Cl py         
-    17     -0.383241  2 F  py                13     -0.305559  2 F  py         
-    28     -0.197223  6 Cl py                18     -0.167231  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.366773D-01
-              MO Center= -6.0D-02,  9.4D-01,  7.4D-02, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.712573  1 C  py                 4      0.440596  1 C  py         
-    36      0.277202  6 Cl py                17      0.234524  2 F  py         
-    32      0.181625  6 Cl py                18      0.169040  2 F  pz         
-    15     -0.160310  2 F  s                 13      0.156788  2 F  py         
-
- Vector   20  Occ=0.000000D+00  E= 2.946088D-01
-              MO Center= -2.9D-01,  8.0D-01, -3.3D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.134075  1 C  s                 24     -1.261031  5 H  s          
-    22     -1.243410  4 H  s                 20     -0.600078  3 H  s          
-     9     -0.318166  1 C  pz                 7     -0.182047  1 C  px         
-     1     -0.160617  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.489206D-01
-              MO Center= -3.6D-01,  7.9D-01, -5.0D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.552161  4 H  s                 24     -1.521056  5 H  s          
-     7     -1.226919  1 C  px                 9      0.743209  1 C  pz         
-     3     -0.262661  1 C  px                 5      0.158639  1 C  pz         
-     8     -0.158110  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 3.769238D-01
-              MO Center=  3.5D-01,  1.0D+00,  7.8D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.090744  3 H  s                  9     -1.274927  1 C  pz         
-     7     -0.736634  1 C  px                24     -0.653295  5 H  s          
-    22     -0.627448  4 H  s                  6     -0.552050  1 C  s          
-     8     -0.242958  1 C  py                 5     -0.222654  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.398292D-01
-              MO Center=  3.3D-01, -1.8D+00,  2.0D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.744262  6 Cl s                 34     -1.612614  6 Cl s          
-    26     -0.414503  6 Cl s                 32     -0.332622  6 Cl py         
-    36      0.299664  6 Cl py                 6     -0.210280  1 C  s          
-     4     -0.157904  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.384308D-01
-              MO Center=  1.5D-01, -1.0D+00,  1.4D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.081909  6 Cl pz                37     -0.969578  6 Cl pz         
-     9     -0.702952  1 C  pz                29     -0.316163  6 Cl pz         
-     5      0.312569  1 C  pz                21     -0.285739  4 H  s          
-    19      0.225775  3 H  s                 22     -0.183861  4 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.401066D-01
-              MO Center=  2.5D-01, -9.8D-01,  1.2D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.067658  6 Cl px                35     -0.958322  6 Cl px         
-     7     -0.682147  1 C  px                27     -0.311866  6 Cl px         
-     3      0.305313  1 C  px                23     -0.303149  5 H  s          
-    24     -0.199043  5 H  s                 32      0.184436  6 Cl py         
-    36     -0.166484  6 Cl py                19      0.165573  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 9.221465D-01
-              MO Center=  1.5D-01, -9.2D-01,  6.8D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36     -1.167452  6 Cl py                32      1.117068  6 Cl py         
-    34     -0.466695  6 Cl s                 30      0.425138  6 Cl s          
-    21      0.320670  4 H  s                 28     -0.316648  6 Cl py         
-     8     -0.312384  1 C  py                 9      0.313712  1 C  pz         
-    23      0.310767  5 H  s                  7      0.201305  1 C  px         
-
- Vector   27  Occ=0.000000D+00  E= 9.518085D-01
-              MO Center=  8.0D-02,  3.6D-01,  1.5D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.218596  1 C  px                 3     -0.630846  1 C  px         
-     9     -0.597543  1 C  pz                35     -0.600254  6 Cl px         
-    31      0.546231  6 Cl px                23      0.434789  5 H  s          
-    21     -0.395658  4 H  s                  5      0.307201  1 C  pz         
-    37      0.304434  6 Cl pz                33     -0.277918  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.627570D-01
-              MO Center= -1.0D-01,  2.3D-01, -9.8D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.240024  1 C  pz                 5     -0.652827  1 C  pz         
-     7      0.613721  1 C  px                37     -0.579863  6 Cl pz         
-    33      0.527099  6 Cl pz                19     -0.413871  3 H  s          
-     3     -0.354367  1 C  px                35     -0.306162  6 Cl px         
-    31      0.284890  6 Cl px                21      0.239761  4 H  s          
-
-
- center of mass
- --------------
- x =   0.33037092 y =   0.30495398 z =   0.63162733
-
- moments of inertia (a.u.)
- ------------------
-         881.685297635293          34.860263447400          -3.115712400440
-          34.860263447400          49.118729167380        -117.836418556254
-          -3.115712400440        -117.836418556254         856.292176781431
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.36   1.99  0.43  1.40  1.13  1.41
-    2 F    9     9.68   1.98  0.43  2.45  1.57  3.24
-    3 H    1     0.66   0.45  0.21
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.72   0.48  0.24
-    6 Cl  17    17.86   2.00  1.96  5.91  1.06  2.94  0.98  3.02
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.835727      0.000000     10.653600
-     1   0 1 0     -0.012228      0.000000     11.842519
-     1   0 0 1     -1.493837      0.000000     20.698803
-
-     2   2 0 0    -19.806720      0.000000     12.461857
-     2   1 1 0      0.312671      0.000000    -13.991354
-     2   1 0 1     -0.531951      0.000000      8.410326
-     2   0 2 0    -45.009773      0.000000    412.207297
-     2   0 1 1     -5.016061      0.000000     61.845987
-     2   0 0 2    -21.472210      0.000000     33.954111
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.195903   1.696100  -0.029142   -0.015497  -0.013976  -0.031291
-   2 F       0.334954   5.166530   1.693959    0.012921   0.010801   0.024918
-   3 H       0.787111   2.026988   1.701343    0.003282   0.020348   0.009656
-   4 H       0.777412   1.682421  -1.804402    0.000427  -0.010901  -0.003319
-   5 H      -2.182695   1.293829  -0.055949   -0.001850  -0.011786  -0.002940
-   6 Cl      0.554859  -2.931535   0.340414    0.000716   0.005514   0.002976
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
-string: finished bead   5 energy=       -595.644979
- string: running bead                     6
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.16889731    1.46193598   -0.03777397     2.000
-     2    0.60817804    5.15627003    2.14082279     1.720
-     3    0.76378467    2.16070340    1.68791474     1.300
-     4    0.77724960    1.67214336   -1.80695717     1.300
-     5   -2.18320992    1.29329981   -0.05619042     1.300
-     6    0.52648494   -2.78054258    0.32474277     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   160 )     160
-    2 (     26,   436 )     436
-    3 (      5,    64 )      64
-    4 (     11,   157 )     157
-    5 (     16,   152 )     152
-    6 (     28,   477 )     477
- number of -cosmo- surface points =      105
- molecular surface =     89.630 angstrom**2
- molecular volume  =     55.158 angstrom**3
- G(cav/disp)       =      1.308 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     206.0s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     206.0s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.905D+04 #integrals = 1.769D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6360867486  1.28D-01  4.64D-02    202.1
-                 2     -595.6375246576  9.99D-03  3.23D-03    202.1
-                 3     -595.6375480082  9.99D-04  6.66D-04    202.2
-                 4     -595.6375483358  1.99D-04  1.32D-04    202.3
-                 5     -595.6375485613  4.12D-05  2.72D-05    202.4
-                 6     -595.6375487061  1.59D-06  9.71D-07    202.5
-                 7     -595.6375487840  6.16D-07  3.03D-07    202.6
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6375487840
- (electrostatic) solvation energy =       595.6375487840 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.637548784021
-      One-electron energy =  -1002.433463312641
-      Two-electron energy =    319.236421560717
- Nuclear repulsion energy =     81.107393973788
-             COSMO energy =      6.452098994115
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0304
-    2  -25.8567
-    3  -11.2426
-    4  -10.4201
-    5   -7.8834
-    6   -7.8817
-    7   -7.8817
-    8   -1.2799
-    9   -1.0166
-   10   -0.9183
-   11   -0.6156
-   12   -0.6090
-   13   -0.4346
-   14   -0.4053
-   15   -0.4038
-   16   -0.3839
-   17   -0.3776
-   18   -0.3391
-   19    0.1304
-   20    0.2987
-   21    0.3499
-   22    0.4105
-   23    0.7360
-   24    0.8220
-   25    0.8245
-   26    0.9048
-   27    0.9557
-   28    0.9752
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.279875D+00
-              MO Center=  3.2D-01,  2.7D+00,  1.1D+00, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.818909  2 F  s                 10     -0.251814  2 F  s          
-    11      0.230672  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.016579D+00
-              MO Center=  1.8D-01, -9.0D-01,  1.1D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.496038  6 Cl s                 34      0.448557  6 Cl s          
-    26     -0.403135  6 Cl s                  6      0.295512  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.182685D-01
-              MO Center= -2.7D-02,  2.7D-01, -1.3D-02, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.553201  1 C  s                 34     -0.319710  6 Cl s          
-    30     -0.277397  6 Cl s                 26      0.237122  6 Cl s          
-     2      0.201633  1 C  s                  1     -0.186599  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.155552D-01
-              MO Center= -2.0D-01,  7.5D-01, -2.3D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.338171  1 C  px                 7      0.250755  1 C  px         
-    21      0.234124  4 H  s                 23     -0.225657  5 H  s          
-     5     -0.215735  1 C  pz                22      0.168066  4 H  s          
-    24     -0.163728  5 H  s                  9     -0.161435  1 C  pz         
-
- Vector   12  Occ=2.000000D+00  E=-6.089585D-01
-              MO Center=  3.9D-02,  1.0D+00,  2.8D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.329515  1 C  pz                 9      0.270235  1 C  pz         
-    19      0.239439  3 H  s                  3      0.201835  1 C  px         
-     7      0.165633  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.345646D-01
-              MO Center=  2.2D-01, -4.8D-01,  2.7D-01, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.458661  6 Cl py                36      0.421884  6 Cl py         
-    28     -0.218244  6 Cl py                 8     -0.199464  1 C  py         
-    17      0.170477  2 F  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.053290D-01
-              MO Center=  2.8D-01, -1.3D+00,  2.1D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.499351  6 Cl pz                37      0.488724  6 Cl pz         
-    31      0.260099  6 Cl px                35      0.254495  6 Cl px         
-    29     -0.235152  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.038228D-01
-              MO Center=  2.7D-01, -1.4D+00,  1.7D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.503817  6 Cl px                35      0.493470  6 Cl px         
-    33     -0.264413  6 Cl pz                37     -0.259078  6 Cl pz         
-    27     -0.237131  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.839043D-01
-              MO Center=  3.2D-01,  2.7D+00,  1.1D+00, r^2= 5.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.546495  2 F  px                12      0.439655  2 F  px         
-    18     -0.318126  2 F  pz                14     -0.256014  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.775947D-01
-              MO Center=  3.1D-01,  2.5D+00,  1.1D+00, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.475537  2 F  pz                14      0.381132  2 F  pz         
-    16      0.307498  2 F  px                12      0.247590  2 F  px         
-    17     -0.229793  2 F  py                20      0.213414  3 H  s          
-    13     -0.192777  2 F  py                 6     -0.163688  1 C  s          
-
- Vector   18  Occ=2.000000D+00  E=-3.390877D-01
-              MO Center=  2.9D-01,  1.8D+00,  8.8D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.506514  2 F  py                13      0.404568  2 F  py         
-    36     -0.280071  6 Cl py                32     -0.238784  6 Cl py         
-     6      0.219550  1 C  s                 18      0.216724  2 F  pz         
-     9      0.171062  1 C  pz                14      0.170773  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.303649D-01
-              MO Center= -1.7D-02,  4.5D-01,  4.1D-02, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.770935  1 C  py                36      0.440203  6 Cl py         
-     4      0.423297  1 C  py                 6     -0.266320  1 C  s          
-    32      0.245331  6 Cl py                34      0.173380  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 2.986852D-01
-              MO Center= -3.5D-01,  7.9D-01, -4.1D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.089424  1 C  s                 24     -1.332570  5 H  s          
-    22     -1.294734  4 H  s                  9     -0.448490  1 C  pz         
-    20     -0.411445  3 H  s                  7     -0.298059  1 C  px         
-     1     -0.154366  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.499265D-01
-              MO Center= -3.5D-01,  7.8D-01, -5.1D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.576614  4 H  s                 24     -1.532614  5 H  s          
-     7     -1.253506  1 C  px                 9      0.755830  1 C  pz         
-     3     -0.255610  1 C  px                 8     -0.162426  1 C  py         
-     5      0.154123  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 4.104516D-01
-              MO Center=  3.9D-01,  1.1D+00,  8.5D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.110860  3 H  s                  9     -1.192618  1 C  pz         
-     6     -0.727190  1 C  s                  7     -0.661840  1 C  px         
-    24     -0.492444  5 H  s                 22     -0.487752  4 H  s          
-     8     -0.358469  1 C  py                15     -0.283530  2 F  s          
-    17      0.261773  2 F  py                 5     -0.209921  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.359742D-01
-              MO Center=  3.3D-01, -1.8D+00,  1.9D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.724462  6 Cl s                 34     -1.629826  6 Cl s          
-    32     -0.419154  6 Cl py                26     -0.402252  6 Cl s          
-    36      0.339647  6 Cl py                 6     -0.168032  1 C  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.220203D-01
-              MO Center=  1.9D-01, -1.1D+00,  1.4D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.069989  6 Cl pz                37     -0.958901  6 Cl pz         
-     9     -0.505159  1 C  pz                29     -0.311883  6 Cl pz         
-    31      0.285567  6 Cl px                 5      0.275563  1 C  pz         
-    35     -0.255857  6 Cl px                19      0.252507  3 H  s          
-    21     -0.199348  4 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.244822D-01
-              MO Center=  2.4D-01, -1.0D+00,  1.5D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.057830  6 Cl px                35     -0.948299  6 Cl px         
-     7     -0.534150  1 C  px                27     -0.308224  6 Cl px         
-    33     -0.293928  6 Cl pz                23     -0.267392  5 H  s          
-     3      0.265543  1 C  px                37      0.263233  6 Cl pz         
-    21      0.205324  4 H  s                  9      0.168495  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 9.047510D-01
-              MO Center=  1.1D-01, -6.7D-01,  4.8D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.283882  6 Cl py                32     -1.051866  6 Cl py         
-    34      0.805212  6 Cl s                  8      0.659436  1 C  py         
-    30     -0.637045  6 Cl s                  9     -0.334518  1 C  pz         
-    21     -0.311748  4 H  s                 23     -0.301372  5 H  s          
-    28      0.292696  6 Cl py                 7     -0.250283  1 C  px         
-
- Vector   27  Occ=0.000000D+00  E= 9.557435D-01
-              MO Center=  8.1D-02,  3.3D-01,  1.7D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.268913  1 C  px                 9     -0.678846  1 C  pz         
-     3     -0.634955  1 C  px                35     -0.595099  6 Cl px         
-    31      0.488972  6 Cl px                23      0.447607  5 H  s          
-    21     -0.418450  4 H  s                  5      0.335816  1 C  pz         
-    37      0.325440  6 Cl pz                33     -0.268747  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.751670D-01
-              MO Center= -9.8D-02,  1.6D-01, -1.3D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.232542  1 C  pz                 5     -0.677518  1 C  pz         
-     7      0.636233  1 C  px                37     -0.594072  6 Cl pz         
-    33      0.483504  6 Cl pz                19     -0.412855  3 H  s          
-     3     -0.380147  1 C  px                35     -0.344747  6 Cl px         
-    31      0.283124  6 Cl px                21      0.254965  4 H  s          
-
-
- center of mass
- --------------
- x =   0.39557512 y =   0.33972675 z =   0.74500155
-
- moments of inertia (a.u.)
- ------------------
-         861.015201713361           3.720788914497         -10.466835166924
-           3.720788914497          70.917466711296        -160.574602408779
-         -10.466835166924        -160.574602408779         814.632086447058
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.46   1.99  0.42  1.42  1.18  1.45
-    2 F    9     9.78   1.98  0.42  2.47  1.58  3.33
-    3 H    1     0.64   0.42  0.22
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.72   0.48  0.24
-    6 Cl  17    17.68   2.00  1.96  5.91  1.07  2.94  0.95  2.85
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.965879      0.000000     12.768287
-     1   0 1 0     -1.233315      0.000000     13.034969
-     1   0 0 1     -1.962028      0.000000     24.386155
-
-     2   2 0 0    -19.857867      0.000000     14.166141
-     2   1 1 0     -1.423835      0.000000      1.981775
-     2   1 0 1     -1.201586      0.000000     14.670241
-     2   0 2 0    -45.588690      0.000000    392.679044
-     2   0 1 1     -8.081195      0.000000     84.219187
-     2   0 0 2    -23.116617      0.000000     49.166753
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.168897   1.461936  -0.037774   -0.016615   0.015530  -0.028970
-   2 F       0.608178   5.156270   2.140823    0.001705   0.001721   0.003629
-   3 H       0.763785   2.160703   1.687915    0.011175   0.000929   0.018238
-   4 H       0.777250   1.672143  -1.806957    0.001066  -0.003904   0.002034
-   5 H      -2.183210   1.293300  -0.056190    0.000056  -0.005212   0.001342
-   6 Cl      0.526485  -2.780543   0.324743    0.002613  -0.009064   0.003727
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.39   |
-                 ----------------------------------------
-string: finished bead   6 energy=       -595.637549
- string: running bead                     7
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.15515962    1.31454915   -0.03580621     2.000
-     2    0.94616311    5.05147743    2.67101135     1.720
-     3    0.73624136    2.24601311    1.65859058     1.300
-     4    0.76003694    1.66001041   -1.80565664     1.300
-     5   -2.18057976    1.29146163   -0.06018644     1.300
-     6    0.51350341   -2.62706353    0.33275199     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   169 )     169
-    2 (     28,   449 )     449
-    3 (      4,    35 )      35
-    4 (     11,   164 )     164
-    5 (     16,   160 )     160
-    6 (     28,   467 )     467
- number of -cosmo- surface points =      107
- molecular surface =     89.802 angstrom**2
- molecular volume  =     55.297 angstrom**3
- G(cav/disp)       =      1.309 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     207.1s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     207.1s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.890D+04 #integrals = 1.790D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6426630860  1.41D-01  5.36D-02    203.2
-                 2     -595.6444302779  1.06D-02  4.16D-03    203.2
-                 3     -595.6444582538  1.34D-03  1.06D-03    203.3
-                 4     -595.6444593161  2.86D-04  2.31D-04    203.4
-                 5     -595.6444599865  6.05D-05  4.88D-05    203.5
-                 6     -595.6444603830  9.12D-06  6.62D-06    203.6
-                 7     -595.6444602290  1.69D-06  9.40D-07    203.6
-                 8     -595.6444602561  1.77D-07  9.70D-08    203.7
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6444602561
- (electrostatic) solvation energy =       595.6444602561 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.644460256056
-      One-electron energy =  -1004.322558105522
-      Two-electron energy =    320.107629516345
- Nuclear repulsion energy =     82.117111339840
-             COSMO energy =      6.453356993282
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0544
-    2  -25.8366
-    3  -11.2228
-    4  -10.4451
-    5   -7.9086
-    6   -7.9062
-    7   -7.9062
-    8   -1.2635
-    9   -1.0448
-   10   -0.9077
-   11   -0.6037
-   12   -0.5895
-   13   -0.4550
-   14   -0.4215
-   15   -0.4195
-   16   -0.3688
-   17   -0.3662
-   18   -0.3338
-   19    0.1450
-   20    0.3059
-   21    0.3515
-   22    0.4516
-   23    0.7331
-   24    0.8147
-   25    0.8167
-   26    0.8836
-   27    0.9607
-   28    0.9839
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.263459D+00
-              MO Center=  5.0D-01,  2.6D+00,  1.4D+00, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.819931  2 F  s                 10     -0.252051  2 F  s          
-    11      0.230089  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.044759D+00
-              MO Center=  1.8D-01, -9.1D-01,  1.2D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.511728  6 Cl s                 34      0.443406  6 Cl s          
-    26     -0.412041  6 Cl s                  6      0.284733  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.077500D-01
-              MO Center= -4.3D-02,  3.1D-01, -2.8D-02, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.581823  1 C  s                 34     -0.309879  6 Cl s          
-    30     -0.263726  6 Cl s                 26      0.223129  6 Cl s          
-     2      0.194145  1 C  s                  1     -0.189160  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.036671D-01
-              MO Center= -1.9D-01,  6.7D-01, -2.2D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.332892  1 C  px                 7      0.256110  1 C  px         
-    21      0.226519  4 H  s                 23     -0.223350  5 H  s          
-     5     -0.203128  1 C  pz                22      0.169504  4 H  s          
-    24     -0.168066  5 H  s                  9     -0.156908  1 C  pz         
-
- Vector   12  Occ=2.000000D+00  E=-5.894629D-01
-              MO Center=  7.0D-02,  9.3D-01,  3.0D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.320857  1 C  pz                 9      0.280385  1 C  pz         
-    19      0.230232  3 H  s                  3      0.185509  1 C  px         
-     7      0.161721  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.550080D-01
-              MO Center=  2.0D-01, -7.2D-01,  2.0D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.481769  6 Cl py                36      0.418274  6 Cl py         
-    28     -0.228531  6 Cl py                 8     -0.206638  1 C  py         
-     4     -0.176261  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.214665D-01
-              MO Center=  2.8D-01, -1.2D+00,  2.2D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.504980  6 Cl pz                37      0.477238  6 Cl pz         
-    31      0.267615  6 Cl px                35      0.252867  6 Cl px         
-    29     -0.235954  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.194788D-01
-              MO Center=  2.5D-01, -1.3D+00,  1.6D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.509512  6 Cl px                35      0.482133  6 Cl px         
-    33     -0.272593  6 Cl pz                37     -0.257974  6 Cl pz         
-    27     -0.237919  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.687880D-01
-              MO Center=  5.0D-01,  2.7D+00,  1.4D+00, r^2= 4.5D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.567859  2 F  px                12      0.453491  2 F  px         
-    18     -0.292640  2 F  pz                14     -0.234192  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.662308D-01
-              MO Center=  5.0D-01,  2.6D+00,  1.4D+00, r^2= 6.5D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.504796  2 F  pz                14      0.399667  2 F  pz         
-    16      0.286521  2 F  px                17     -0.253708  2 F  py         
-    12      0.227721  2 F  px                13     -0.210785  2 F  py         
-    20      0.155027  3 H  s          
-
- Vector   18  Occ=2.000000D+00  E=-3.337512D-01
-              MO Center=  4.2D-01,  2.1D+00,  1.2D+00, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.508128  2 F  py                13      0.410665  2 F  py         
-     6      0.294004  1 C  s                 18      0.238736  2 F  pz         
-     9      0.230760  1 C  pz                20     -0.201937  3 H  s          
-    14      0.191897  2 F  pz                36     -0.176310  6 Cl py         
-     5      0.154872  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.449989D-01
-              MO Center=  1.5D-02,  1.4D-01,  3.7D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.827765  1 C  py                36      0.591608  6 Cl py         
-     6     -0.486712  1 C  s                  4      0.387716  1 C  py         
-    34      0.292508  6 Cl s                 32      0.282443  6 Cl py         
-    30      0.153250  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.059077D-01
-              MO Center= -3.7D-01,  7.8D-01, -4.5D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.032635  1 C  s                 24     -1.364679  5 H  s          
-    22     -1.333371  4 H  s                  9     -0.547192  1 C  pz         
-     7     -0.369093  1 C  px                20     -0.283941  3 H  s          
-     8      0.199527  1 C  py         
-
- Vector   21  Occ=0.000000D+00  E= 3.514738D-01
-              MO Center= -3.5D-01,  7.7D-01, -5.0D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.563244  4 H  s                 24     -1.525465  5 H  s          
-     7     -1.256052  1 C  px                 9      0.759649  1 C  pz         
-     3     -0.249067  1 C  px                 8     -0.161942  1 C  py         
-     5      0.150603  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 4.515858D-01
-              MO Center=  3.9D-01,  1.1D+00,  8.5D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.119997  3 H  s                  9     -1.119841  1 C  pz         
-     6     -0.859345  1 C  s                  7     -0.607315  1 C  px         
-     8     -0.477274  1 C  py                15     -0.366466  2 F  s          
-    24     -0.365427  5 H  s                 22     -0.360579  4 H  s          
-    17      0.332069  2 F  py                 5     -0.202871  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.330618D-01
-              MO Center=  3.3D-01, -1.7D+00,  2.0D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.707129  6 Cl s                 34     -1.658792  6 Cl s          
-    32     -0.475163  6 Cl py                26     -0.390624  6 Cl s          
-    36      0.343096  6 Cl py                 8     -0.168976  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.146851D-01
-              MO Center=  2.3D-01, -1.1D+00,  1.8D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.078781  6 Cl pz                37     -0.980725  6 Cl pz         
-    31      0.351488  6 Cl px                 9     -0.327574  1 C  pz         
-    35     -0.318375  6 Cl px                29     -0.312831  6 Cl pz         
-    19      0.232042  3 H  s                  5      0.225172  1 C  pz         
-    36     -0.182722  6 Cl py                32      0.176008  6 Cl py         
-
- Vector   25  Occ=0.000000D+00  E= 8.166775D-01
-              MO Center=  2.4D-01, -1.1D+00,  1.6D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.068418  6 Cl px                35     -0.968702  6 Cl px         
-     7     -0.384073  1 C  px                33     -0.368076  6 Cl pz         
-    37      0.333315  6 Cl pz                27     -0.309844  6 Cl px         
-    23     -0.234124  5 H  s                  3      0.216918  1 C  px         
-    21      0.193971  4 H  s                 32      0.161751  6 Cl py         
-
- Vector   26  Occ=0.000000D+00  E= 8.836071D-01
-              MO Center=  1.2D-01, -6.6D-01,  7.6D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.410746  6 Cl py                34      1.089247  6 Cl s          
-    32     -1.019449  6 Cl py                 8      0.877390  1 C  py         
-    30     -0.780282  6 Cl s                  4     -0.311023  1 C  py         
-    28      0.281732  6 Cl py                21     -0.247260  4 H  s          
-    23     -0.243234  5 H  s                 35     -0.239831  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.606928D-01
-              MO Center=  6.7D-02,  3.5D-01,  1.6D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.279046  1 C  px                 9     -0.732383  1 C  pz         
-     3     -0.642085  1 C  px                35     -0.569653  6 Cl px         
-    23      0.462429  5 H  s                 21     -0.448392  4 H  s          
-    31      0.414738  6 Cl px                 5      0.365703  1 C  pz         
-    37      0.332292  6 Cl pz                33     -0.243465  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.838502D-01
-              MO Center= -1.3D-01,  2.5D-01, -1.7D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.244851  1 C  pz                 5     -0.702783  1 C  pz         
-     7      0.689028  1 C  px                37     -0.568945  6 Cl pz         
-     3     -0.412841  1 C  px                33      0.408671  6 Cl pz         
-    19     -0.391410  3 H  s                 35     -0.339525  6 Cl px         
-    21      0.302231  4 H  s                 23      0.288074  5 H  s          
-
-
- center of mass
- --------------
- x =   0.48384239 y =   0.36406841 z =   0.89493693
-
- moments of inertia (a.u.)
- ------------------
-         837.494749997153         -29.129573956070         -24.161039302258
-         -29.129573956070         106.521242835690        -203.380435968301
-         -24.161039302258        -203.380435968301         763.547815991279
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.59   1.99  0.39  1.45  1.22  1.53
-    2 F    9     9.81   1.98  0.42  2.47  1.58  3.36
-    3 H    1     0.63   0.39  0.23
-    4 H    1     0.73   0.48  0.26
-    5 H    1     0.73   0.48  0.26
-    6 Cl  17    17.51   2.00  1.96  5.91  1.09  2.95  0.92  2.68
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.161525      0.000000     15.629767
-     1   0 1 0     -1.965907      0.000000     13.887997
-     1   0 0 1     -2.416599      0.000000     29.273796
-
-     2   2 0 0    -20.274331      0.000000     18.558762
-     2   1 1 0     -3.177006      0.000000     18.957943
-     2   1 0 1     -2.284130      0.000000     25.663022
-     2   0 2 0    -44.021398      0.000000    366.818005
-     2   0 1 1    -10.634883      0.000000    106.939916
-     2   0 0 2    -25.448441      0.000000     72.113654
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.155160   1.314549  -0.035806   -0.014448   0.013924  -0.023554
-   2 F       0.946163   5.051477   2.671011   -0.001056   0.005035  -0.001422
-   3 H       0.736241   2.246013   1.658591    0.010885  -0.004756   0.016525
-   4 H       0.760037   1.660010  -1.805657    0.001904   0.000255   0.003130
-   5 H      -2.180580   1.291462  -0.060186    0.000396  -0.000955   0.002959
-   6 Cl      0.513503  -2.627064   0.332752    0.002318  -0.013502   0.002362
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
-string: finished bead   7 energy=       -595.644460
- string: running bead                     8
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.14497470    1.25108685   -0.02251705     2.000
-     2    1.36159272    4.82979077    3.30296694     1.720
-     3    0.71840821    2.26866075    1.63518908     1.300
-     4    0.74139740    1.65261333   -1.80333489     1.300
-     5   -2.17548672    1.29086994   -0.06804778     1.300
-     6    0.52660684   -2.49511525    0.36994660     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   176 )     176
-    2 (     29,   475 )     475
-    3 (      4,    14 )      14
-    4 (     11,   167 )     167
-    5 (     16,   160 )     160
-    6 (     28,   464 )     464
- number of -cosmo- surface points =      108
- molecular surface =     91.018 angstrom**2
- molecular volume  =     56.101 angstrom**3
- G(cav/disp)       =      1.315 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     208.2s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     208.2s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.858D+04 #integrals = 1.790D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6493855631  1.19D-01  4.34D-02    204.3
-                 2     -595.6506093151  8.92D-03  4.04D-03    204.4
-                 3     -595.6506295217  1.21D-03  1.02D-03    204.4
-                 4     -595.6506308054  2.55D-04  2.17D-04    204.5
-                 5     -595.6506311431  5.45D-05  4.63D-05    204.6
-                 6     -595.6506313172  6.82D-06  5.09D-06    204.7
-                 7     -595.6506311405  2.38D-06  1.40D-06    204.7
-                 8     -595.6506312266  5.22D-07  2.38D-07    204.8
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6506312266
- (electrostatic) solvation energy =       595.6506312266 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.650631226614
-      One-electron energy =  -1005.331566293475
-      Two-electron energy =    320.541186194141
- Nuclear repulsion energy =     82.673546333991
-             COSMO energy =      6.466202538729
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0681
-    2  -25.8263
-    3  -11.2158
-    4  -10.4599
-    5   -7.9236
-    6   -7.9207
-    7   -7.9206
-    8   -1.2521
-    9   -1.0667
-   10   -0.9042
-   11   -0.5990
-   12   -0.5860
-   13   -0.4727
-   14   -0.4298
-   15   -0.4279
-   16   -0.3598
-   17   -0.3591
-   18   -0.3324
-   19    0.1587
-   20    0.3089
-   21    0.3488
-   22    0.4724
-   23    0.7316
-   24    0.8111
-   25    0.8126
-   26    0.8705
-   27    0.9599
-   28    0.9851
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.252099D+00
-              MO Center=  7.2D-01,  2.5D+00,  1.7D+00, r^2= 3.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.821487  2 F  s                 10     -0.252441  2 F  s          
-    11      0.230280  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.066715D+00
-              MO Center=  1.9D-01, -8.4D-01,  1.3D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.513149  6 Cl s                 34      0.428118  6 Cl s          
-    26     -0.410454  6 Cl s                  6      0.295460  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.042407D-01
-              MO Center= -3.6D-02,  2.9D-01, -1.7D-02, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.592652  1 C  s                 34     -0.318829  6 Cl s          
-    30     -0.270867  6 Cl s                 26      0.226595  6 Cl s          
-     1     -0.187853  1 C  s                  2      0.186615  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-5.989836D-01
-              MO Center= -1.8D-01,  6.0D-01, -2.0D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.327921  1 C  px                 7      0.260962  1 C  px         
-    21      0.219272  4 H  s                 23     -0.218937  5 H  s          
-     5     -0.195465  1 C  pz                22      0.166180  4 H  s          
-    24     -0.166532  5 H  s                  9     -0.155734  1 C  pz         
-
- Vector   12  Occ=2.000000D+00  E=-5.859659D-01
-              MO Center=  8.1D-02,  8.1D-01,  2.9D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.318865  1 C  pz                 9      0.286272  1 C  pz         
-    19      0.226751  3 H  s                  3      0.178612  1 C  px         
-     7      0.160097  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.726607D-01
-              MO Center=  1.9D-01, -7.3D-01,  1.7D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.485408  6 Cl py                36      0.395101  6 Cl py         
-    28     -0.229393  6 Cl py                 8     -0.223021  1 C  py         
-     4     -0.206109  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.298052D-01
-              MO Center=  2.9D-01, -1.1D+00,  2.6D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.500762  6 Cl pz                37      0.463992  6 Cl pz         
-    31      0.273129  6 Cl px                35      0.252938  6 Cl px         
-    29     -0.232797  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.278671D-01
-              MO Center=  2.5D-01, -1.2D+00,  1.7D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.505773  6 Cl px                35      0.469680  6 Cl px         
-    33     -0.282066  6 Cl pz                37     -0.261952  6 Cl pz         
-    27     -0.235014  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.597839D-01
-              MO Center=  7.2D-01,  2.6D+00,  1.7D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.572350  2 F  px                12      0.455942  2 F  px         
-    18     -0.289735  2 F  pz                14     -0.231188  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.591059D-01
-              MO Center=  7.2D-01,  2.5D+00,  1.7D+00, r^2= 4.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.455172  2 F  pz                17     -0.369948  2 F  py         
-    14      0.359833  2 F  pz                13     -0.298642  2 F  py         
-    16      0.259984  2 F  px                12      0.205928  2 F  px         
-
- Vector   18  Occ=2.000000D+00  E=-3.324298D-01
-              MO Center=  6.1D-01,  2.2D+00,  1.5D+00, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.457726  2 F  py                13      0.373840  2 F  py         
-     6      0.316661  1 C  s                 18      0.315211  2 F  pz         
-    20     -0.270453  3 H  s                 14      0.257790  2 F  pz         
-     9      0.237483  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.586800D-01
-              MO Center=  4.0D-02, -2.3D-03,  5.2D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.865448  1 C  py                36      0.701905  6 Cl py         
-     6     -0.667165  1 C  s                 34      0.397324  6 Cl s          
-     4      0.359975  1 C  py                32      0.298466  6 Cl py         
-    30      0.152944  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.088774D-01
-              MO Center= -3.8D-01,  7.7D-01, -4.6D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.980320  1 C  s                 24     -1.377040  5 H  s          
-    22     -1.347299  4 H  s                  9     -0.606864  1 C  pz         
-     7     -0.410522  1 C  px                 8      0.255632  1 C  py         
-    20     -0.209056  3 H  s                 30      0.166050  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.487877D-01
-              MO Center= -3.5D-01,  7.7D-01, -4.9D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.542210  4 H  s                 24     -1.508920  5 H  s          
-     7     -1.247209  1 C  px                 9      0.755110  1 C  pz         
-     3     -0.245443  1 C  px                 8     -0.159229  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.724119D-01
-              MO Center=  3.6D-01,  1.1D+00,  8.2D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.088864  3 H  s                  9     -1.083868  1 C  pz         
-     6     -0.906767  1 C  s                  7     -0.583004  1 C  px         
-     8     -0.522550  1 C  py                15     -0.353589  2 F  s          
-    24     -0.309299  5 H  s                 22     -0.303509  4 H  s          
-    17      0.299479  2 F  py                 5     -0.205844  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.315616D-01
-              MO Center=  3.4D-01, -1.7D+00,  2.3D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.699417  6 Cl s                 34     -1.692527  6 Cl s          
-    32     -0.499224  6 Cl py                26     -0.383308  6 Cl s          
-    36      0.324226  6 Cl py                 8     -0.228498  1 C  py         
-    28      0.150765  6 Cl py         
-
- Vector   24  Occ=0.000000D+00  E= 8.110868D-01
-              MO Center=  2.5D-01, -1.1D+00,  2.1D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.066099  6 Cl pz                37     -0.980127  6 Cl pz         
-    31      0.412244  6 Cl px                35     -0.375629  6 Cl px         
-    29     -0.307986  6 Cl pz                36     -0.249878  6 Cl py         
-     9     -0.236221  1 C  pz                32      0.231582  6 Cl py         
-    19      0.221479  3 H  s                  5      0.187011  1 C  pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.126190D-01
-              MO Center=  2.5D-01, -1.1D+00,  1.7D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.060808  6 Cl px                35     -0.972601  6 Cl px         
-    33     -0.440652  6 Cl pz                37      0.404176  6 Cl pz         
-    27     -0.306514  6 Cl px                 7     -0.294215  1 C  px         
-    23     -0.212396  5 H  s                 21      0.187346  4 H  s          
-     3      0.184022  1 C  px                32      0.158812  6 Cl py         
-
- Vector   26  Occ=0.000000D+00  E= 8.704677D-01
-              MO Center=  1.5D-01, -7.2D-01,  1.1D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.491910  6 Cl py                34      1.257925  6 Cl s          
-    32     -1.006555  6 Cl py                 8      0.972882  1 C  py         
-    30     -0.848109  6 Cl s                  4     -0.319011  1 C  py         
-     6     -0.302938  1 C  s                 35     -0.301721  6 Cl px         
-    28      0.278483  6 Cl py                31      0.216520  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.599375D-01
-              MO Center=  5.8D-02,  3.8D-01,  1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.271033  1 C  px                 9     -0.747834  1 C  pz         
-     3     -0.648260  1 C  px                35     -0.554641  6 Cl px         
-    23      0.470563  5 H  s                 21     -0.464430  4 H  s          
-     5      0.381097  1 C  pz                31      0.367252  6 Cl px         
-    37      0.330799  6 Cl pz                33     -0.220353  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.850581D-01
-              MO Center= -1.3D-01,  3.1D-01, -1.7D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.273846  1 C  pz                 7      0.731548  1 C  px         
-     5     -0.713481  1 C  pz                37     -0.545017  6 Cl pz         
-     3     -0.427672  1 C  px                19     -0.390457  3 H  s          
-    33      0.353192  6 Cl pz                21      0.321824  4 H  s          
-    35     -0.323249  6 Cl px                23      0.317317  5 H  s          
-
-
- center of mass
- --------------
- x =   0.60619657 y =   0.35907663 z =   1.08970369
-
- moments of inertia (a.u.)
- ------------------
-         816.491942339586         -61.843661770653         -46.705249345073
-         -61.843661770653         161.773241439490        -244.109716598549
-         -46.705249345073        -244.109716598549         706.044626760334
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.68   1.99  0.37  1.49  1.24  1.59
-    2 F    9     9.81   1.98  0.42  2.47  1.57  3.36
-    3 H    1     0.65   0.40  0.25
-    4 H    1     0.74   0.47  0.26
-    5 H    1     0.74   0.47  0.26
-    6 Cl  17    17.39   2.00  1.96  5.91  1.10  2.96  0.91  2.56
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.486594      0.000000     19.621121
-     1   0 1 0     -2.289731      0.000000     13.769823
-     1   0 0 1     -3.000039      0.000000     35.644499
-
-     2   2 0 0    -21.068487      0.000000     27.324392
-     2   1 1 0     -4.924883      0.000000     35.807352
-     2   1 0 1     -4.011600      0.000000     43.792909
-     2   0 2 0    -41.743267      0.000000    334.712719
-     2   0 1 1    -13.021039      0.000000    128.354351
-     2   0 0 2    -28.777939      0.000000    106.446476
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.144975   1.251087  -0.022517   -0.008524   0.003493  -0.014796
-   2 F       1.361593   4.829791   3.302967   -0.000422   0.007728   0.000782
-   3 H       0.718408   2.268661   1.635189    0.007181  -0.003367   0.010336
-   4 H       0.741397   1.652613  -1.803335    0.001999   0.001301   0.001372
-   5 H      -2.175487   1.290870  -0.068048   -0.000848   0.000240   0.002370
-   6 Cl      0.526607  -2.495115   0.369947    0.000613  -0.009394  -0.000064
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.39   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
-string: finished bead   8 energy=       -595.650631
+ string: finished bead   8 energy=       -595.258111
  string: running bead                     9
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.49237458    0.81422499   -0.76346215     2.000
+     2    0.54206112    4.93709161    2.46527198     1.720
+     3   -0.18078316    2.30953769    0.31252429     1.300
+     4    0.58288064    0.97224886   -2.41923875     1.300
+     5   -2.48562392    0.73085042   -0.77810180     1.300
+     6    0.18116151   -1.90681830    0.87510113     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     16,     0 )       0
+    2 (     28,     0 )       0
+    3 (      7,     0 )       0
+    4 (     15,     0 )       0
+    5 (     16,     0 )       0
+    6 (     23,     0 )       0
+ number of -cosmo- surface points =      105
+ molecular surface =     99.911 angstrom**2
+ molecular volume  =     61.678 angstrom**3
+ G(cav/disp)       =      1.360 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -94796,31 +65016,9389 @@ string: finished bead   8 energy=       -595.650631
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     171.1s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     171.1s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.4432378427  1.27D+00  3.64D-01    171.1
+                 2     -595.6131975957  3.53D-01  1.19D-01    171.2
+                 3     -595.6192031726  1.01D-01  2.68D-02    171.3
+                 4     -595.6198416459  5.88D-03  1.59D-03    171.4
+                 5     -595.6198462572  2.71D-04  1.05D-04    171.6
+                 6     -595.6198462704  3.81D-05  1.76D-05    171.8
+                 7     -595.6198462745  5.97D-06  2.93D-06    172.0
+                 8     -595.6198462713  9.91D-07  4.92D-07    172.1
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.6198462713
+ (electrostatic) solvation energy =       595.6198462713 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.619846271312
+      One-electron energy =  -1022.017193059381
+      Two-electron energy =    328.719978747742
+ Nuclear repulsion energy =     90.957626054322
+             COSMO energy =      6.719741986005
+
+        Time for solution =      1.0s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0795
+    2  -25.8067
+    3  -11.1716
+    4  -10.4788
+    5   -7.9431
+    6   -7.9384
+    7   -7.9383
+    8   -1.2341
+    9   -1.1502
+   10   -0.9037
+   11   -0.6337
+   12   -0.6032
+   13   -0.5330
+   14   -0.4342
+   15   -0.4265
+   16   -0.3442
+   17   -0.3442
+   18   -0.3252
+   19    0.2497
+   20    0.3165
+   21    0.3574
+   22    0.5000
+   23    0.7448
+   24    0.8066
+   25    0.8145
+   26    0.8464
+   27    0.9210
+   28    0.9940
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.234119D+00
+              MO Center=  2.8D-01,  2.6D+00,  1.3D+00, r^2= 4.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.824752  2 F  s                 10     -0.252625  2 F  s          
+    11      0.229369  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.150197D+00
+              MO Center= -4.3D-02, -4.9D-01,  1.7D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.487943  6 Cl s                 26     -0.382277  6 Cl s          
+     6      0.380273  1 C  s                 34      0.328556  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.037358D-01
+              MO Center= -1.8D-01,  8.7D-02, -1.3D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.585575  1 C  s                 34     -0.394657  6 Cl s          
+    30     -0.327324  6 Cl s                 26      0.265759  6 Cl s          
+     1     -0.174651  1 C  s                  2      0.165463  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.337499D-01
+              MO Center= -2.0D-01,  2.7D-01, -5.0D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.292231  1 C  px                 7      0.254611  1 C  px         
+    21      0.226029  4 H  s                  5     -0.221406  1 C  pz         
+     9     -0.200737  1 C  pz                31      0.170976  6 Cl px         
+    23     -0.169685  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-6.032009D-01
+              MO Center= -2.2D-01,  3.3D-01, -1.1D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.246823  1 C  py                 8      0.225712  1 C  py         
+    19      0.217823  3 H  s                  5      0.216225  1 C  pz         
+    33      0.202807  6 Cl pz                 9      0.190902  1 C  pz         
+     3      0.164578  1 C  px         
+
+ Vector   13  Occ=2.000000D+00  E=-5.330194D-01
+              MO Center= -7.3D-02, -5.5D-01,  1.6D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.447083  6 Cl py                36      0.267082  6 Cl py         
+    34     -0.242852  6 Cl s                 33     -0.208967  6 Cl pz         
+     4     -0.207115  1 C  py                28     -0.207657  6 Cl py         
+     8     -0.184873  1 C  py                 5      0.164903  1 C  pz         
+     9      0.162221  1 C  pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.341732D-01
+              MO Center=  7.9D-02, -7.7D-01,  3.3D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.424899  6 Cl pz                37      0.387322  6 Cl pz         
+    31     -0.334717  6 Cl px                35     -0.306608  6 Cl px         
+    29     -0.195600  6 Cl pz                32      0.188271  6 Cl py         
+    36      0.171578  6 Cl py                27      0.154035  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-4.264883D-01
+              MO Center= -1.1D-02, -6.2D-01,  3.7D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.453823  6 Cl px                35      0.418290  6 Cl px         
+    33      0.248309  6 Cl pz                37      0.224312  6 Cl pz         
+    27     -0.208517  6 Cl px                32      0.198256  6 Cl py         
+    36      0.189097  6 Cl py                24      0.150933  5 H  s          
+
+ Vector   16  Occ=2.000000D+00  E=-3.442139D-01
+              MO Center=  2.9D-01,  2.6D+00,  1.3D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.449100  2 F  pz                16     -0.359736  2 F  px         
+    14      0.355491  2 F  pz                17     -0.291578  2 F  py         
+    12     -0.284917  2 F  px                13     -0.231041  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.441729D-01
+              MO Center=  2.9D-01,  2.6D+00,  1.3D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.519166  2 F  px                12      0.411170  2 F  px         
+    17     -0.322408  2 F  py                13     -0.255309  2 F  py         
+    18      0.206502  2 F  pz                14      0.163530  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.252252D-01
+              MO Center=  2.4D-01,  2.3D+00,  1.1D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.431456  2 F  py                18      0.375560  2 F  pz         
+    13      0.353631  2 F  py                20     -0.354519  3 H  s          
+     6      0.340316  1 C  s                 14      0.307418  2 F  pz         
+     8      0.211232  1 C  py                 9      0.176662  1 C  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 2.497232D-01
+              MO Center= -8.9D-02, -2.7D-01, -3.1D-02, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.604436  1 C  s                 36     -0.975982  6 Cl py         
+    34     -0.944509  6 Cl s                  8     -0.919246  1 C  py         
+    37      0.614303  6 Cl pz                 9      0.410434  1 C  pz         
+    22     -0.372769  4 H  s                 24     -0.284576  5 H  s          
+     4     -0.252313  1 C  py                 7      0.249003  1 C  px         
+
+ Vector   20  Occ=0.000000D+00  E= 3.165200D-01
+              MO Center= -7.3D-01,  3.8D-01, -6.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.617337  1 C  s                 24     -1.603086  5 H  s          
+    22     -1.014486  4 H  s                  7     -0.704351  1 C  px         
+     9     -0.681926  1 C  pz                36      0.223758  6 Cl py         
+    30      0.217719  6 Cl s                  8      0.212074  1 C  py         
+     5     -0.163860  1 C  pz         
+
+ Vector   21  Occ=0.000000D+00  E= 3.574420D-01
+              MO Center= -2.0D-01,  4.3D-01, -1.0D+00, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.926193  4 H  s                 24     -1.352135  5 H  s          
+     7     -1.314764  1 C  px                 9      0.983136  1 C  pz         
+    35      0.226163  6 Cl px                 6     -0.223796  1 C  s          
+     3     -0.221188  1 C  px                 8     -0.210446  1 C  py         
+     5      0.164419  1 C  pz                36     -0.163771  6 Cl py         
+
+ Vector   22  Occ=0.000000D+00  E= 4.999592D-01
+              MO Center= -1.0D-01,  1.1D+00,  1.5D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.443649  3 H  s                  6     -1.475147  1 C  s          
+     8     -1.122470  1 C  py                 9     -0.935924  1 C  pz         
+    30     -0.342906  6 Cl s                  7     -0.306907  1 C  px         
+    15     -0.290484  2 F  s                 34      0.255600  6 Cl s          
+    17      0.233546  2 F  py                18      0.194251  2 F  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.447640D-01
+              MO Center=  1.9D-01, -1.2D+00,  5.4D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.920211  6 Cl s                 30     -1.684868  6 Cl s          
+    32      0.506111  6 Cl py                 8      0.493560  1 C  py         
+    20     -0.439602  3 H  s                 26      0.358982  6 Cl s          
+    33     -0.217460  6 Cl pz                36     -0.169319  6 Cl py         
+    28     -0.154264  6 Cl py                31     -0.154387  6 Cl px         
+
+ Vector   24  Occ=0.000000D+00  E= 8.066471D-01
+              MO Center=  6.2D-02, -9.0D-01,  3.8D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.079841  6 Cl pz                37     -1.032196  6 Cl pz         
+    32      0.465076  6 Cl py                36     -0.394981  6 Cl py         
+    29     -0.309423  6 Cl pz                19      0.192055  3 H  s          
+     9     -0.187930  1 C  pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.144534D-01
+              MO Center=  1.7D-01, -9.8D-01,  4.4D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.123962  6 Cl px                35     -1.065946  6 Cl px         
+    36     -0.449564  6 Cl py                32      0.371652  6 Cl py         
+    37      0.338989  6 Cl pz                27     -0.321050  6 Cl px         
+    33     -0.281449  6 Cl pz                34     -0.220784  6 Cl s          
+     8     -0.159155  1 C  py         
+
+ Vector   26  Occ=0.000000D+00  E= 8.463829D-01
+              MO Center= -5.6D-02, -8.0D-01,  4.5D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.517893  6 Cl s                 36      1.437221  6 Cl py         
+    30     -1.003750  6 Cl s                 32     -0.930694  6 Cl py         
+    37     -0.685601  6 Cl pz                35     -0.646986  6 Cl px         
+     6     -0.535905  1 C  s                  8      0.479655  1 C  py         
+    31      0.455312  6 Cl px                20     -0.403880  3 H  s          
+
+ Vector   27  Occ=0.000000D+00  E= 9.209847D-01
+              MO Center= -2.6D-01,  2.1D-01, -4.0D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.861841  1 C  pz                 8      0.754376  1 C  py         
+     7      0.575478  1 C  px                 5     -0.520358  1 C  pz         
+    37     -0.490445  6 Cl pz                19     -0.480305  3 H  s          
+     4     -0.398304  1 C  py                36     -0.391317  6 Cl py         
+    23      0.361392  5 H  s                  3     -0.358710  1 C  px         
+
+ Vector   28  Occ=0.000000D+00  E= 9.940366D-01
+              MO Center= -1.2D-01,  5.4D-01, -3.6D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.148787  1 C  px                 9     -1.146324  1 C  pz         
+    21     -0.654459  4 H  s                  8      0.619252  1 C  py         
+     5      0.582289  1 C  pz                 3     -0.429318  1 C  px         
+    35     -0.393181  6 Cl px                 4     -0.381373  1 C  py         
+    22     -0.363120  4 H  s                 24      0.287165  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.12501649 y =   0.59330198 z =   0.94749791
+
+ moments of inertia (a.u.)
+ ------------------
+         674.674087793411         -27.155359767850         -27.741732325737
+         -27.155359767850         109.071196551478        -124.424585244733
+         -27.741732325737        -124.424585244733         595.928713407190
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.92   1.99  0.36  1.68  1.24  1.64
+    2 F    9     9.84   1.98  0.42  2.48  1.58  3.39
+    3 H    1     0.67   0.48  0.19
+    4 H    1     0.73   0.48  0.25
+    5 H    1     0.74   0.48  0.26
+    6 Cl  17    17.10   2.00  1.96  5.91  1.11  3.05  0.86  2.21
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.690955      0.000000      2.920522
+     1   0 1 0     -3.415273      0.000000     20.915900
+     1   0 0 1     -2.674520      0.000000     29.598578
+
+     2   2 0 0    -19.202058      0.000000     11.207759
+     2   1 1 0     -2.271578      0.000000     14.140471
+     2   1 0 1     -1.574448      0.000000     17.444940
+     2   0 2 0    -42.135316      0.000000    291.976264
+     2   0 1 1    -10.314688      0.000000     75.245491
+     2   0 0 2    -24.840087      0.000000     77.769804
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.492375   0.814225  -0.763462    0.046049  -0.006254   0.047421
+   2 F       0.542061   4.937092   2.465272   -0.001743  -0.002310  -0.000470
+   3 H      -0.180783   2.309538   0.312524   -0.030685  -0.069884  -0.060720
+   4 H       0.582881   0.972249  -2.419239    0.000697   0.007311   0.025819
+   5 H      -2.485624   0.730850  -0.778102    0.018790  -0.004224   0.033065
+   6 Cl      0.181162  -1.906818   0.875101   -0.033108   0.075363  -0.045114
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   9 energy=       -595.619846
+ string: gmax,grms,xrms,xmax=   13.772366792250754        2.1157962950160516       0.45531288923022167        7.9342498493426010     
+@zts     3   0.455313   7.934250   -595.6511572   -588.5850085   -595.6498342   -583.7032303   -593.1381572    172.2
+ string: Path Energy #                    3
+ string:                     1  -595.65115723478709     
+ string:                     2  -595.53540720905187     
+ string:                     3  -594.90752725877212     
+ string:                     4  -592.83012419371516     
+ string:                     5  -583.70323030306884     
+ string:                     6  -588.58500853001863     
+ string:                     7  -593.64132565774730     
+ string:                     8  -595.25811132014974     
+ string:                     9  -595.61984627131164     
+ string:                    10  -595.64983419772432     
+ string: iteration #                    4
+ string: Damped Verlet step, stepsize=  0.10000000000000001     
+ string: running bead                     2
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.14375134    1.24857969   -0.01947788     2.000
-     2    1.80045607    4.55981006    3.96254600     1.720
-     3    0.69812046    2.27053286    1.60714760     1.300
-     4    0.72538485    1.64960991   -1.80849829     1.300
-     5   -2.17256141    1.29516453   -0.08738013     1.300
-     6    0.56632504   -2.38092507    0.45747188     2.050
+     1   -0.46378256    1.03016330   -0.65725072     2.000
+     2    0.25207898    4.63389336    1.72180931     1.720
+     3    0.05746440    2.06906540    0.45534969     1.300
+     4    0.51832158    0.95333107   -2.33734595     1.300
+     5   -2.23420450    0.62556997   -0.44875767     1.300
+     6    0.58828834   -1.52758489    0.66192080     2.050
  number of segments per atom =         32
- number of   points per atom =        640
+ number of   points per atom =         32
  atom (   nspa,  nppa )
  ----------------------
-    1 (     22,   195 )     195
-    2 (     29,   494 )     494
+    1 (     16,     0 )       0
+    2 (     25,     0 )       0
+    3 (      3,     0 )       0
+    4 (     14,     0 )       0
+    5 (     13,     0 )       0
+    6 (     24,     0 )       0
+ number of -cosmo- surface points =       95
+ molecular surface =     90.710 angstrom**2
+ molecular volume  =     56.275 angstrom**3
+ G(cav/disp)       =      1.314 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     172.3s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     172.3s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.4887603488  2.02D-01  6.09D-02    172.4
+                 2     -595.4902590338  9.71D-03  3.68D-03    172.4
+                 3     -595.4902717331  5.39D-04  3.84D-04    172.6
+                 4     -595.4902717956  8.54D-05  6.30D-05    172.8
+                 5     -595.4902717956  1.37D-05  1.01D-05    173.0
+                 6     -595.4902718006  2.20D-06  1.61D-06    173.1
+                 7     -595.4902717951  3.56D-07  2.47D-07    173.2
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.4902717951
+ (electrostatic) solvation energy =       595.4902717951 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.490271795105
+      One-electron energy =  -1042.781851884930
+      Two-electron energy =    339.177199224197
+ Nuclear repulsion energy =    101.249377677409
+             COSMO energy =      6.865003188219
+
+        Time for solution =      0.9s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0594
+    2  -25.8043
+    3  -11.1158
+    4  -10.4630
+    5   -7.9276
+    6   -7.9221
+    7   -7.9220
+    8   -1.2467
+    9   -1.1913
+   10   -0.8881
+   11   -0.6607
+   12   -0.6558
+   13   -0.5161
+   14   -0.4222
+   15   -0.4154
+   16   -0.3460
+   17   -0.3450
+   18   -0.3123
+   19    0.2929
+   20    0.3322
+   21    0.3740
+   22    0.5515
+   23    0.7638
+   24    0.8215
+   25    0.8298
+   26    0.8542
+   27    0.9230
+   28    0.9773
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.246701D+00
+              MO Center=  1.2D-01,  2.3D+00,  8.4D-01, r^2= 7.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.786963  2 F  s                 10     -0.242376  2 F  s          
+    11      0.220249  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.191301D+00
+              MO Center=  7.0D-02, -6.7D-02,  1.2D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.461382  1 C  s                 30      0.438761  6 Cl s          
+    26     -0.347254  6 Cl s                 34      0.259970  6 Cl s          
+    15     -0.200768  2 F  s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.880596D-01
+              MO Center= -1.2D-02,  1.1D-02,  1.5D-02, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.570072  1 C  s                 34     -0.473288  6 Cl s          
+    30     -0.379507  6 Cl s                 26      0.305561  6 Cl s          
+     1     -0.167775  1 C  s                  2      0.159279  1 C  s          
+    19      0.150315  3 H  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.606812D-01
+              MO Center= -3.0D-01,  4.5D-01, -1.2D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.292197  1 C  px                 7      0.226738  1 C  px         
+    23     -0.214227  5 H  s                  4      0.210094  1 C  py         
+    19      0.198871  3 H  s                 31      0.175790  6 Cl px         
+     8      0.168600  1 C  py         
+
+ Vector   12  Occ=2.000000D+00  E=-6.557585D-01
+              MO Center= -4.5D-02,  3.7D-01, -4.5D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.306334  1 C  pz                 9      0.253475  1 C  pz         
+    21     -0.238551  4 H  s                 33      0.188072  6 Cl pz         
+     3     -0.185537  1 C  px         
+
+ Vector   13  Occ=2.000000D+00  E=-5.161293D-01
+              MO Center=  1.0D-01, -2.7D-01,  9.4D-02, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.439602  6 Cl py                36      0.254909  6 Cl py         
+    34     -0.253376  6 Cl s                  4     -0.236966  1 C  py         
+    28     -0.203540  6 Cl py                 8     -0.198123  1 C  py         
+    33     -0.183105  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.222211D-01
+              MO Center=  2.5D-01, -3.8D-01,  3.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.449940  6 Cl pz                37      0.417928  6 Cl pz         
+    32      0.261050  6 Cl py                36      0.252904  6 Cl py         
+    29     -0.207172  6 Cl pz                31      0.195512  6 Cl px         
+    35      0.180573  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-4.154118D-01
+              MO Center=  2.2D-01, -6.2D-01,  2.2D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.505817  6 Cl px                35      0.481251  6 Cl px         
+    33     -0.256297  6 Cl pz                37     -0.243968  6 Cl pz         
+    27     -0.232864  6 Cl px                 3     -0.150488  1 C  px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.460017D-01
+              MO Center=  1.3D-01,  2.4D+00,  9.0D-01, r^2= 4.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.539971  2 F  px                12      0.425854  2 F  px         
+    18     -0.324347  2 F  pz                14     -0.256192  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.449638D-01
+              MO Center=  1.3D-01,  2.4D+00,  9.0D-01, r^2= 5.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.452641  2 F  pz                14      0.352294  2 F  pz         
+    16      0.341955  2 F  px                17     -0.293606  2 F  py         
+    12      0.269226  2 F  px                13     -0.241880  2 F  py         
+    20      0.218809  3 H  s          
+
+ Vector   18  Occ=2.000000D+00  E=-3.123391D-01
+              MO Center=  1.1D-01,  2.0D+00,  7.4D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.485884  2 F  py                13      0.397861  2 F  py         
+     6      0.380818  1 C  s                 20     -0.311684  3 H  s          
+    18      0.295998  2 F  pz                14      0.240916  2 F  pz         
+     9      0.203769  1 C  pz                 8      0.162856  1 C  py         
+     4      0.160721  1 C  py                36     -0.158491  6 Cl py         
+
+ Vector   19  Occ=0.000000D+00  E= 2.929094D-01
+              MO Center= -3.4D-02, -1.2D-01, -1.1D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.136701  1 C  s                 34     -1.218055  6 Cl s          
+     8     -1.104062  1 C  py                36     -1.084327  6 Cl py         
+    24     -0.610801  5 H  s                 37      0.606450  6 Cl pz         
+    22     -0.579070  4 H  s                 35      0.453368  6 Cl px         
+     7      0.272872  1 C  px                 4     -0.262075  1 C  py         
+
+ Vector   20  Occ=0.000000D+00  E= 3.322006D-01
+              MO Center= -1.8D-01,  4.0D-01, -7.4D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22     -1.499971  4 H  s                  6      1.476944  1 C  s          
+    24     -1.087090  5 H  s                  9     -0.921744  1 C  pz         
+    36      0.401883  6 Cl py                 7     -0.367665  1 C  px         
+     8      0.308573  1 C  py                30      0.276629  6 Cl s          
+    34      0.277172  6 Cl s                  5     -0.196993  1 C  pz         
+
+ Vector   21  Occ=0.000000D+00  E= 3.740027D-01
+              MO Center= -6.9D-01,  3.3D-01, -6.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      2.092528  5 H  s                 22     -1.547847  4 H  s          
+     7      1.524570  1 C  px                 9     -0.867533  1 C  pz         
+     6     -0.493641  1 C  s                  3      0.234211  1 C  px         
+
+ Vector   22  Occ=0.000000D+00  E= 5.515059D-01
+              MO Center=  1.0D-01,  6.7D-01,  2.7D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      3.380819  3 H  s                  6     -2.203024  1 C  s          
+     9     -1.479259  1 C  pz                 8     -1.213762  1 C  py         
+     7     -0.809834  1 C  px                34      0.658178  6 Cl s          
+    30     -0.591268  6 Cl s                 24     -0.513138  5 H  s          
+    15     -0.496540  2 F  s                 36      0.392403  6 Cl py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.638327D-01
+              MO Center=  4.3D-01, -1.2D+00,  4.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.426967  6 Cl s                 30     -1.286256  6 Cl s          
+    32      0.770600  6 Cl py                36     -0.585121  6 Cl py         
+    20     -0.543952  3 H  s                  8      0.533750  1 C  py         
+     6      0.501895  1 C  s                 26      0.287720  6 Cl s          
+    31     -0.278846  6 Cl px                33     -0.257021  6 Cl pz         
+
+ Vector   24  Occ=0.000000D+00  E= 8.214694D-01
+              MO Center=  1.7D-01, -8.0D-01,  7.8D-02, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -1.083229  6 Cl pz                33      1.009261  6 Cl pz         
+    34      0.685470  6 Cl s                 35     -0.558072  6 Cl px         
+    31      0.488492  6 Cl px                30     -0.466988  6 Cl s          
+    32      0.297310  6 Cl py                29     -0.284204  6 Cl pz         
+    24     -0.266927  5 H  s                  6     -0.263589  1 C  s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.297516D-01
+              MO Center=  3.5D-01, -8.3D-01,  3.7D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35     -1.085163  6 Cl px                31      1.062421  6 Cl px         
+    37      0.632721  6 Cl pz                33     -0.592024  6 Cl pz         
+    27     -0.301288  6 Cl px                24     -0.287740  5 H  s          
+    22      0.239661  4 H  s                 36     -0.206648  6 Cl py         
+    32      0.205472  6 Cl py                29      0.167291  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.541649D-01
+              MO Center= -2.8D-01,  8.3D-02, -3.3D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.431168  6 Cl s                 30     -1.017401  6 Cl s          
+    20     -0.993485  3 H  s                  8      0.867879  1 C  py         
+    36      0.830706  6 Cl py                 7      0.689520  1 C  px         
+     9      0.667737  1 C  pz                35     -0.553427  6 Cl px         
+    32     -0.509583  6 Cl py                23      0.439973  5 H  s          
+
+ Vector   27  Occ=0.000000D+00  E= 9.230173D-01
+              MO Center=  2.4D-01,  5.1D-01,  2.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.549036  3 H  s                 34     -1.267900  6 Cl s          
+    36     -1.104222  6 Cl py                30      0.865083  6 Cl s          
+    32      0.541060  6 Cl py                 7      0.511407  1 C  px         
+     4     -0.434806  1 C  py                19     -0.390600  3 H  s          
+    15     -0.339411  2 F  s                  6     -0.305056  1 C  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.773272D-01
+              MO Center= -2.1D-01,  6.7D-01, -1.4D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     -1.324686  1 C  pz                 7      1.315494  1 C  px         
+    21     -0.606068  4 H  s                  5      0.572215  1 C  pz         
+    24      0.486930  5 H  s                  3     -0.455066  1 C  px         
+    23      0.408914  5 H  s                 22     -0.378999  4 H  s          
+    37      0.259320  6 Cl pz                35     -0.206334  6 Cl px         
+
+
+ center of mass
+ --------------
+ x =   0.26270310 y =   0.73426021 z =   0.66128064
+
+ moments of inertia (a.u.)
+ ------------------
+         523.293482104960          29.064764730687         -13.351404378764
+          29.064764730687          69.010960447812         -73.021155944836
+         -13.351404378764         -73.021155944836         487.150637472964
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.96   1.99  0.39  1.83  1.26  1.50
+    2 F    9     9.83   1.98  0.42  2.48  1.56  3.38
+    3 H    1     0.59   0.54  0.04
+    4 H    1     0.76   0.50  0.27
+    5 H    1     0.75   0.53  0.22
+    6 Cl  17    17.10   2.00  1.96  5.91  1.11  3.10  0.86  2.18
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.568812      0.000000      7.828499
+     1   0 1 0     -3.123797      0.000000     25.565043
+     1   0 0 1     -1.880389      0.000000     20.474679
+
+     2   2 0 0    -19.157704      0.000000     13.009503
+     2   1 1 0     -0.433096      0.000000     -8.415514
+     2   1 0 1     -1.007446      0.000000     12.172307
+     2   0 2 0    -39.232560      0.000000    244.875102
+     2   0 1 1     -6.316471      0.000000     48.989444
+     2   0 0 2    -21.976230      0.000000     42.593795
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.463783   1.030163  -0.657251    0.051697   0.134082   0.232005
+   2 F       0.252079   4.633893   1.721809   -0.006829  -0.040948  -0.027317
+   3 H       0.057464   2.069065   0.455350   -0.087482  -0.248126  -0.185281
+   4 H       0.518322   0.953331  -2.337346    0.009040  -0.028944   0.048223
+   5 H      -2.234205   0.625570  -0.448758    0.119816  -0.016593   0.027896
+   6 Cl      0.588288  -1.527585   0.661921   -0.086242   0.200529  -0.095525
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   2 energy=       -595.490272
+ string: running bead                     3
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.47185244    1.08126488   -0.69190921     2.000
+     2   -0.18312749    3.62791120    1.13598062     1.720
+     3    0.09054837    1.73812276    0.30672911     1.300
+     4    0.53387969    0.94689002   -2.27785108     1.300
+     5   -1.99711855    0.69122427   -0.05243531     1.300
+     6    0.33687667   -0.88276610    0.38672554     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     15,     0 )       0
+    2 (     23,     0 )       0
     3 (      0,     0 )       0
-    4 (     11,   169 )     169
-    5 (     16,   161 )     161
-    6 (     28,   460 )     460
- number of -cosmo- surface points =      106
- molecular surface =     92.918 angstrom**2
- molecular volume  =     57.345 angstrom**3
- G(cav/disp)       =      1.325 kcal/mol
+    4 (     12,     0 )       0
+    5 (      9,     0 )       0
+    6 (     22,     0 )       0
+ number of -cosmo- surface points =       81
+ molecular surface =     82.324 angstrom**2
+ molecular volume  =     51.329 angstrom**3
+ G(cav/disp)       =      1.272 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     173.4s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     173.4s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -594.5507547116  6.18D-01  1.60D-01    173.5
+                 2     -594.5655936925  9.51D-02  2.68D-02    173.5
+                 3     -594.5667238560  7.45D-03  2.85D-03    173.6
+                 4     -594.5667349074  2.30D-04  1.05D-04    173.8
+                 5     -594.5667349139  2.83D-05  1.35D-05    174.1
+                 6     -594.5667349175  3.63D-06  1.75D-06    174.2
+                 7     -594.5667349116  4.74D-07  2.17D-07    174.3
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -594.5667349116
+ (electrostatic) solvation energy =       594.5667349116 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -594.566734911558
+      One-electron energy =  -1102.976030954447
+      Two-electron energy =    368.971024500148
+ Nuclear repulsion energy =    132.067237269132
+             COSMO energy =      7.371034273610
+
+        Time for solution =      0.9s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0456
+    2  -25.8237
+    3  -11.0287
+    4  -10.4729
+    5   -7.9396
+    6   -7.9268
+    7   -7.9262
+    8   -1.4565
+    9   -1.3031
+   10   -0.8401
+   11   -0.7713
+   12   -0.7412
+   13   -0.5461
+   14   -0.4035
+   15   -0.3952
+   16   -0.3819
+   17   -0.3321
+   18   -0.1824
+   19    0.3265
+   20    0.3729
+   21    0.4314
+   22    0.5727
+   23    0.7217
+   24    0.7671
+   25    0.8310
+   26    0.8440
+   27    0.8859
+   28    1.1432
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.456529D+00
+              MO Center= -6.1D-02,  5.6D-01,  1.2D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.338908  1 C  s                 30      0.337089  6 Cl s          
+    15      0.326378  2 F  s                 26     -0.267953  6 Cl s          
+     1     -0.164517  1 C  s                  2      0.156698  1 C  s          
+    32      0.153315  6 Cl py         
+
+ Vector    9  Occ=2.000000D+00  E=-1.303102D+00
+              MO Center= -8.0D-02,  1.3D+00,  3.8D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.685016  2 F  s                 30     -0.269235  6 Cl s          
+     6     -0.249095  1 C  s                 10     -0.213213  2 F  s          
+    26      0.211128  6 Cl s                 11      0.194940  2 F  s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.401259D-01
+              MO Center=  2.2D-02,  2.9D-01,  1.7D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.556449  6 Cl s                  6     -0.474275  1 C  s          
+    30      0.361506  6 Cl s                 15      0.316644  2 F  s          
+    26     -0.288946  6 Cl s                 19     -0.227930  3 H  s          
+    32     -0.174661  6 Cl py                 5     -0.156445  1 C  pz         
+
+ Vector   11  Occ=2.000000D+00  E=-7.713469D-01
+              MO Center= -2.4D-01,  3.2D-01, -2.0D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.331981  1 C  px                31      0.285489  6 Cl px         
+     7      0.231541  1 C  px                23     -0.229356  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-7.412435D-01
+              MO Center= -6.4D-03,  2.3D-01, -2.2D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -0.397555  6 Cl s                  6      0.370987  1 C  s          
+    33     -0.285014  6 Cl pz                 5     -0.244876  1 C  pz         
+    30     -0.184866  6 Cl s                 21      0.183090  4 H  s          
+    26      0.152722  6 Cl s                  9     -0.150098  1 C  pz         
+    15      0.150062  2 F  s          
+
+ Vector   13  Occ=2.000000D+00  E=-5.461133D-01
+              MO Center= -6.3D-02,  3.7D-01,  6.7D-03, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.415774  6 Cl py                34     -0.345281  6 Cl s          
+     4     -0.264001  1 C  py                28     -0.195422  6 Cl py         
+    18      0.193295  2 F  pz                 8     -0.185679  1 C  py         
+    14      0.167112  2 F  pz                36      0.165758  6 Cl py         
+     5      0.158694  1 C  pz                17      0.154676  2 F  py         
+
+ Vector   14  Occ=2.000000D+00  E=-4.034694D-01
+              MO Center=  1.9D-02,  5.4D-01,  2.4D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.351000  6 Cl pz                37      0.311809  6 Cl pz         
+    16     -0.247619  2 F  px                18      0.239754  2 F  pz         
+    31      0.238246  6 Cl px                35      0.219581  6 Cl px         
+    22      0.210640  4 H  s                 36      0.208021  6 Cl py         
+    12     -0.201245  2 F  px                14      0.191901  2 F  pz         
+
+ Vector   15  Occ=2.000000D+00  E=-3.952477D-01
+              MO Center=  1.2D-02,  1.1D+00,  3.8D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.448186  2 F  px                12      0.367367  2 F  px         
+    33      0.319299  6 Cl pz                37      0.301478  6 Cl pz         
+    20      0.282088  3 H  s                  9     -0.268912  1 C  pz         
+    17      0.189214  2 F  py                35     -0.189579  6 Cl px         
+    31     -0.180142  6 Cl px                 6     -0.166601  1 C  s          
+
+ Vector   16  Occ=2.000000D+00  E=-3.818858D-01
+              MO Center= -8.9D-02,  1.8D+00,  5.3D-01, r^2= 8.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.491110  3 H  s                 18      0.444413  2 F  pz         
+    17     -0.375731  2 F  py                14      0.361380  2 F  pz         
+     6     -0.332047  1 C  s                 13     -0.301160  2 F  py         
+     8     -0.209427  1 C  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.320650D-01
+              MO Center= -3.1D-02,  2.5D-01,  1.6D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.512799  6 Cl px                31      0.440515  6 Cl px         
+    16      0.303098  2 F  px                24      0.281417  5 H  s          
+    12      0.237909  2 F  px                20      0.238218  3 H  s          
+     3     -0.232470  1 C  px                23      0.200434  5 H  s          
+    27     -0.199651  6 Cl px                 7     -0.186105  1 C  px         
+
+ Vector   18  Occ=2.000000D+00  E=-1.824237D-01
+              MO Center= -3.9D-02,  9.8D-01,  2.7D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.455346  6 Cl py                 6      0.441570  1 C  s          
+    17      0.428254  2 F  py                18      0.346308  2 F  pz         
+    13      0.300077  2 F  py                 4      0.293380  1 C  py         
+     9      0.289945  1 C  pz                32     -0.254921  6 Cl py         
+    14      0.246627  2 F  pz                15     -0.235382  2 F  s          
+
+ Vector   19  Occ=0.000000D+00  E= 3.265210D-01
+              MO Center= -1.5D-01,  1.8D-01, -5.1D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      3.041959  1 C  s                 22     -1.278559  4 H  s          
+    24     -1.227715  5 H  s                 34     -1.177426  6 Cl s          
+    36     -0.701427  6 Cl py                 8     -0.649699  1 C  py         
+    37      0.609690  6 Cl pz                 9     -0.306661  1 C  pz         
+    35      0.302915  6 Cl px                30      0.203888  6 Cl s          
+
+ Vector   20  Occ=0.000000D+00  E= 3.729285D-01
+              MO Center= -4.2D-01,  2.5D-01, -6.5D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24     -2.124680  5 H  s                 22      2.024315  4 H  s          
+     9      1.607667  1 C  pz                 7     -1.291671  1 C  px         
+     6      1.196689  1 C  s                 34     -0.673035  6 Cl s          
+    36     -0.480981  6 Cl py                20     -0.415797  3 H  s          
+     8     -0.377625  1 C  py                35      0.320805  6 Cl px         
+
+ Vector   21  Occ=0.000000D+00  E= 4.314106D-01
+              MO Center= -1.2D-01, -1.1D-01,  5.9D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      2.790411  6 Cl s                  6     -2.455471  1 C  s          
+    36      1.801553  6 Cl py                24     -1.443830  5 H  s          
+     7     -1.389292  1 C  px                 8      1.085988  1 C  py         
+    37     -1.065199  6 Cl pz                20      0.955759  3 H  s          
+     9     -0.893964  1 C  pz                35     -0.755377  6 Cl px         
+
+ Vector   22  Occ=0.000000D+00  E= 5.727416D-01
+              MO Center=  1.1D-01,  3.5D-01,  9.6D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      5.035865  3 H  s                  6     -2.769023  1 C  s          
+     8     -1.647251  1 C  py                 9     -1.433060  1 C  pz         
+     7     -0.851781  1 C  px                36     -0.832584  6 Cl py         
+    15     -0.653677  2 F  s                 34     -0.624736  6 Cl s          
+    30     -0.524168  6 Cl s                 37      0.260134  6 Cl pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.216786D-01
+              MO Center= -3.0D-01,  6.0D-01, -5.1D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.308190  1 C  s                 20     -1.045917  3 H  s          
+    30     -0.821888  6 Cl s                  8     -0.804354  1 C  py         
+    36      0.717414  6 Cl py                24     -0.705308  5 H  s          
+    22     -0.609873  4 H  s                  9      0.586513  1 C  pz         
+    32     -0.543262  6 Cl py                34      0.479027  6 Cl s          
+
+ Vector   24  Occ=0.000000D+00  E= 7.670883D-01
+              MO Center=  4.0D-02,  1.9D-01, -1.4D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.613123  6 Cl px                 7     -0.503697  1 C  px         
+     8     -0.446182  1 C  py                33      0.441892  6 Cl pz         
+    35     -0.427641  6 Cl px                20     -0.417838  3 H  s          
+    32      0.378054  6 Cl py                19      0.374946  3 H  s          
+     9     -0.369867  1 C  pz                15      0.352374  2 F  s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.309669D-01
+              MO Center=  3.2D-01, -5.8D-01, -1.1D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      1.181944  6 Cl pz                34     -0.941434  6 Cl s          
+    33     -0.803476  6 Cl pz                 8     -0.678052  1 C  py         
+    22      0.611664  4 H  s                 32     -0.614397  6 Cl py         
+    31      0.503576  6 Cl px                30      0.488487  6 Cl s          
+    36      0.414837  6 Cl py                35     -0.406326  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.439888D-01
+              MO Center= -3.8D-01, -4.9D-01,  1.7D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.574845  6 Cl s                 35     -1.255729  6 Cl px         
+    24     -0.985477  5 H  s                  8      0.827982  1 C  py         
+    30     -0.821228  6 Cl s                 31      0.756814  6 Cl px         
+    32      0.546954  6 Cl py                20     -0.520328  3 H  s          
+     9      0.414862  1 C  pz                 6      0.293379  1 C  s          
+
+ Vector   27  Occ=0.000000D+00  E= 8.859155D-01
+              MO Center=  5.1D-01,  1.3D-01,  5.1D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      3.743660  3 H  s                 34     -3.172444  6 Cl s          
+    30      1.430430  6 Cl s                 36     -1.270842  6 Cl py         
+     6     -1.035928  1 C  s                  8     -0.934984  1 C  py         
+    15     -0.730396  2 F  s                 33      0.503019  6 Cl pz         
+    31      0.413553  6 Cl px                 4     -0.249556  1 C  py         
+
+ Vector   28  Occ=0.000000D+00  E= 1.143241D+00
+              MO Center= -1.7D-01,  7.7D-01, -1.3D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      2.117744  1 C  px                 9     -2.028868  1 C  pz         
+    24      1.446934  5 H  s                 22     -1.237388  4 H  s          
+    20     -0.707394  3 H  s                  5      0.574812  1 C  pz         
+    21     -0.535008  4 H  s                  3     -0.517103  1 C  px         
+    15      0.412345  2 F  s                 23      0.370216  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.01819664 y =   0.78899051 z =   0.35893027
+
+ moments of inertia (a.u.)
+ ------------------
+         284.744563637136          30.857154137711          -2.978540260888
+          30.857154137711          43.499564607754         -36.170670681296
+          -2.978540260888         -36.170670681296         264.384401657753
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.88   1.99  0.43  2.29  0.99  1.18
+    2 F    9     9.74   1.99  0.43  2.51  1.55  3.27
+    3 H    1     0.68   0.65  0.03
+    4 H    1     0.82   0.51  0.31
+    5 H    1     0.85   0.58  0.27
+    6 Cl  17    17.02   2.00  1.96  5.91  1.12  3.24  0.90  1.90
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.096502      0.000000     -0.125049
+     1   0 1 0     -2.184376      0.000000     27.508003
+     1   0 0 1     -1.068909      0.000000     10.623147
+
+     2   2 0 0    -19.126170      0.000000      7.848659
+     2   1 1 0      1.171936      0.000000    -14.813581
+     2   1 0 1     -0.785879      0.000000      1.217745
+     2   0 2 0    -31.076247      0.000000    143.113614
+     2   0 1 1     -2.511514      0.000000     25.138723
+     2   0 0 2    -20.513964      0.000000     22.314399
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.471852   1.081265  -0.691909    0.509050  -0.022560   1.112718
+   2 F      -0.183127   3.627911   1.135981   -0.006377  -0.395035  -0.252604
+   3 H       0.090548   1.738123   0.306729   -0.348142  -0.509275  -0.486825
+   4 H       0.533880   0.946890  -2.277851    0.022268  -0.080550   0.109063
+   5 H      -1.997119   0.691224  -0.052435    0.279371  -0.089161   0.033128
+   6 Cl      0.336877  -0.882766   0.386726   -0.456169   1.096582  -0.515479
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   3 energy=       -594.566735
+ string: running bead                     4
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.51361158    1.12890656   -0.72707375     2.000
+     2   -0.59581802    2.58617766    0.64795146     1.720
+     3    0.14927509    1.54098970    0.18466082     1.300
+     4    0.56562543    0.94359513   -2.19541539     1.300
+     5   -1.68749948    0.78515165    0.34415150     1.300
+     6    0.08948512   -0.16882045    0.18599015     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     17,     0 )       0
+    2 (     18,     0 )       0
+    3 (      0,     0 )       0
+    4 (     11,     0 )       0
+    5 (      6,     0 )       0
+    6 (     21,     0 )       0
+ number of -cosmo- surface points =       73
+ molecular surface =     70.989 angstrom**2
+ molecular volume  =     44.966 angstrom**3
+ G(cav/disp)       =      1.215 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     174.5s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     174.6s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -590.4588435090  2.22D+00  5.55D-01    174.6
+                 2     -590.6626586281  1.03D+00  3.37D-01    174.7
+                 3     -590.7139393746  6.30D-01  1.81D-01    174.7
+                 4     -590.7313901754  2.81D-01  8.68D-02    174.9
+                 5     -590.7355586010  1.47D-02  6.82D-03    175.0
+                 6     -590.7357147640  1.03D-02  7.23D-03    175.2
+                 7     -590.7437408743  1.41D-01  3.90D-02    175.8
+                 8     -590.7474890897  2.15D-02  1.53D-02    175.9
+                 9     -590.7483603817  3.32D-02  9.37D-03    176.1
+                10     -590.7485280084  2.80D-03  8.45D-04    176.3
+                11     -590.7485295671  9.27D-04  5.11D-04    176.5
+                12     -590.7485303983  2.66D-04  9.61D-05    176.8
+                13     -590.7485304095  3.47D-05  1.59D-05    177.2
+                14     -590.7485304065  8.61D-06  3.77D-06    177.4
+                15     -590.7485304170  4.57D-06  1.50D-06    177.6
+                16     -590.7485304082  1.64D-06  8.78D-07    177.8
+                17     -590.7485304080  5.94D-07  2.61D-07    177.9
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -590.7485304080
+ (electrostatic) solvation energy =       590.7485304080 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -590.748530407957
+      One-electron energy =  -1204.149729264991
+      Two-electron energy =    414.126386982924
+ Nuclear repulsion energy =    191.486340809631
+             COSMO energy =      7.788471064479
+
+        Time for solution =      3.4s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.2114
+    2  -26.3586
+    3  -11.4670
+    4  -10.7388
+    5   -8.2134
+    6   -8.1599
+    7   -8.1556
+    8   -2.5233
+    9   -1.6087
+   10   -1.3954
+   11   -1.1441
+   12   -1.0605
+   13   -0.8111
+   14   -0.7553
+   15   -0.6191
+   16   -0.4305
+   17   -0.2567
+   18   -0.0392
+   19    0.2627
+   20    0.4080
+   21    0.4216
+   22    0.5025
+   23    0.5210
+   24    0.6780
+   25    0.8295
+   26    0.8730
+   27    0.9605
+   28    1.0163
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    9  Occ=2.000000D+00  E=-1.608749D+00
+              MO Center= -2.2D-01,  6.4D-01, -4.8D-03, r^2= 8.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.632699  2 F  s                 26      0.373250  6 Cl s          
+    30     -0.373951  6 Cl s                  6     -0.270961  1 C  s          
+     4      0.267619  1 C  py                34     -0.167783  6 Cl s          
+    10     -0.165600  2 F  s                  2     -0.155378  1 C  s          
+    32     -0.155680  6 Cl py                11      0.152929  2 F  s          
+
+ Vector   10  Occ=2.000000D+00  E=-1.395408D+00
+              MO Center= -4.1D-01,  7.0D-01,  6.1D-02, r^2= 7.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      0.378443  3 H  s                  3      0.326071  1 C  px         
+    15     -0.301749  2 F  s                 23     -0.263053  5 H  s          
+    12      0.254177  2 F  px                31      0.236005  6 Cl px         
+    16      0.173781  2 F  px         
+
+ Vector   11  Occ=2.000000D+00  E=-1.144106D+00
+              MO Center= -1.5D-01,  8.9D-01, -8.7D-02, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.427122  2 F  s                 13      0.298870  2 F  py         
+     5     -0.261823  1 C  pz                17      0.234417  2 F  py         
+    33     -0.219284  6 Cl pz                19     -0.205668  3 H  s          
+    30      0.200202  6 Cl s                  6      0.188324  1 C  s          
+     4     -0.182431  1 C  py                26     -0.167207  6 Cl s          
+
+ Vector   12  Occ=2.000000D+00  E=-1.060465D+00
+              MO Center= -2.4D-01,  1.1D+00,  2.8D-01, r^2= 7.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.639708  1 C  s                 34     -0.492737  6 Cl s          
+    14     -0.430368  2 F  pz                18     -0.394667  2 F  pz         
+    15     -0.208398  2 F  s                  2      0.202107  1 C  s          
+
+ Vector   13  Occ=2.000000D+00  E=-8.111096D-01
+              MO Center= -2.6D-01,  9.1D-01,  1.9D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.409573  2 F  px                12      0.381356  2 F  px         
+    31     -0.268547  6 Cl px                17      0.262994  2 F  py         
+    34      0.257958  6 Cl s                  6     -0.256371  1 C  s          
+    13      0.229334  2 F  py                 3     -0.214162  1 C  px         
+    18     -0.195306  2 F  pz                14     -0.182146  2 F  pz         
+
+ Vector   14  Occ=2.000000D+00  E=-7.552607D-01
+              MO Center=  1.4D-01,  3.7D-02,  3.1D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.873552  6 Cl s                  6     -0.438370  1 C  s          
+    30      0.370076  6 Cl s                 33      0.306649  6 Cl pz         
+    31      0.255998  6 Cl px                 4      0.245467  1 C  py         
+    26     -0.227818  6 Cl s                 16     -0.210202  2 F  px         
+    12     -0.200580  2 F  px                29     -0.166366  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-6.191327D-01
+              MO Center= -2.2D-01,  6.6D-01, -1.4D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.423537  6 Cl py                17      0.410334  2 F  py         
+     5      0.364108  1 C  pz                13      0.347805  2 F  py         
+    34     -0.253342  6 Cl s                 28     -0.218257  6 Cl py         
+    16     -0.210702  2 F  px                12     -0.187289  2 F  px         
+     4     -0.184025  1 C  py                 3      0.181601  1 C  px         
+
+ Vector   16  Occ=2.000000D+00  E=-4.304722D-01
+              MO Center= -4.5D-02,  1.9D-01, -2.3D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.439628  6 Cl pz                32      0.345320  6 Cl py         
+    37      0.344393  6 Cl pz                15     -0.333078  2 F  s          
+    36      0.331307  6 Cl py                 6      0.289825  1 C  s          
+    22      0.283138  4 H  s                  5     -0.260398  1 C  pz         
+    29     -0.195925  6 Cl pz         
+
+ Vector   17  Occ=2.000000D+00  E=-2.566954D-01
+              MO Center= -3.4D-02,  8.1D-02,  5.5D-02, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.820450  6 Cl px                 7     -0.621537  1 C  px         
+    20      0.538804  3 H  s                 31      0.473973  6 Cl px         
+     3     -0.436284  1 C  px                34     -0.240702  6 Cl s          
+     8     -0.222456  1 C  py                37     -0.215670  6 Cl pz         
+    27     -0.187094  6 Cl px                16      0.184417  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.919607D-02
+              MO Center=  3.8D-01,  3.5D-01, -1.1D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.834450  4 H  s                  6     -1.340550  1 C  s          
+     9      1.049022  1 C  pz                37     -0.477403  6 Cl pz         
+     8      0.328226  1 C  py                24      0.300186  5 H  s          
+     5      0.277471  1 C  pz                15     -0.213539  2 F  s          
+    23      0.201581  5 H  s                 20     -0.191723  3 H  s          
+
+ Vector   19  Occ=0.000000D+00  E= 2.626856D-01
+              MO Center= -9.4D-01,  3.8D-01,  7.8D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      2.958685  5 H  s                 22     -1.312580  4 H  s          
+     7      1.112841  1 C  px                 6     -0.917015  1 C  s          
+     9     -0.897963  1 C  pz                34     -0.847218  6 Cl s          
+    20      0.652322  3 H  s                 36     -0.411681  6 Cl py         
+    37     -0.384260  6 Cl pz                15     -0.317298  2 F  s          
+
+ Vector   20  Occ=0.000000D+00  E= 4.079509D-01
+              MO Center=  8.8D-02, -1.6D-01,  1.0D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      7.403118  1 C  s                 34     -5.767039  6 Cl s          
+    20     -2.509409  3 H  s                 36     -2.225021  6 Cl py         
+    37      1.853954  6 Cl pz                35      1.558423  6 Cl px         
+     9      1.450539  1 C  pz                 7      1.412580  1 C  px         
+    24      1.132885  5 H  s                  8     -1.047763  1 C  py         
+
+ Vector   21  Occ=0.000000D+00  E= 4.216102D-01
+              MO Center= -1.4D-01,  2.1D-01, -1.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      3.984188  3 H  s                 34     -3.324491  6 Cl s          
+    36     -2.368635  6 Cl py                 7     -0.950212  1 C  px         
+    15     -0.849739  2 F  s                 22      0.450504  4 H  s          
+    19      0.365466  3 H  s                 35      0.359249  6 Cl px         
+     6      0.346084  1 C  s                 18      0.339815  2 F  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 5.024896D-01
+              MO Center= -5.3D-02,  3.6D-01,  2.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      5.110392  3 H  s                 34     -4.490365  6 Cl s          
+     8     -2.247651  1 C  py                36     -1.703267  6 Cl py         
+     6     -1.547878  1 C  s                 24      1.521706  5 H  s          
+    37      1.484959  6 Cl pz                 9     -1.410950  1 C  pz         
+    35      0.738025  6 Cl px                18     -0.516375  2 F  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 5.209840D-01
+              MO Center=  5.6D-02,  8.3D-01, -1.8D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      3.474919  3 H  s                 34     -2.812130  6 Cl s          
+     6      1.157987  1 C  s                 36     -1.134868  6 Cl py         
+    15     -0.796486  2 F  s                  7      0.620166  1 C  px         
+    24     -0.578755  5 H  s                  8     -0.512477  1 C  py         
+    22     -0.495743  4 H  s                  9      0.382274  1 C  pz         
+
+ Vector   24  Occ=0.000000D+00  E= 6.780267D-01
+              MO Center= -3.9D-01,  6.2D-01, -5.4D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      4.498747  6 Cl s                  6     -3.789160  1 C  s          
+     8      2.318938  1 C  py                20     -2.024737  3 H  s          
+    36      1.752798  6 Cl py                 9     -1.119827  1 C  pz         
+    30      0.745711  6 Cl s                 33     -0.644480  6 Cl pz         
+    24      0.548048  5 H  s                  7     -0.441036  1 C  px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.294826D-01
+              MO Center=  5.2D-01, -6.6D-02, -1.1D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      3.763621  6 Cl s                  6     -2.206925  1 C  s          
+    20     -1.708438  3 H  s                 22     -1.435029  4 H  s          
+     9     -1.307318  1 C  pz                36      1.296664  6 Cl py         
+    31     -1.162372  6 Cl px                24      1.156570  5 H  s          
+    35      1.157480  6 Cl px                37     -1.066514  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.730353D-01
+              MO Center= -3.0D-01, -1.1D-01,  7.8D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      8.498509  6 Cl s                 20     -4.225566  3 H  s          
+     8      2.400538  1 C  py                 6     -2.320829  1 C  s          
+    36      1.915061  6 Cl py                35     -1.500480  6 Cl px         
+    24     -1.321037  5 H  s                 30     -1.289286  6 Cl s          
+    37     -0.986207  6 Cl pz                32      0.865462  6 Cl py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.605114D-01
+              MO Center= -1.3D-01,  4.6D-01,  1.5D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -2.839735  6 Cl s                 24      2.687287  5 H  s          
+    20      2.587814  3 H  s                  6     -1.945127  1 C  s          
+     9     -1.791118  1 C  pz                36     -1.552464  6 Cl py         
+     7      1.252117  1 C  px                30      1.253063  6 Cl s          
+    22     -1.196133  4 H  s                 15      0.837438  2 F  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.016338D+00
+              MO Center= -3.1D-01,  6.1D-01, -6.1D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      4.273600  1 C  pz                24     -2.725381  5 H  s          
+    22      2.683486  4 H  s                  6      2.363762  1 C  s          
+     7     -2.224633  1 C  px                15     -0.950292  2 F  s          
+    20     -0.864942  3 H  s                  5     -0.773412  1 C  pz         
+    30     -0.596240  6 Cl s                 36     -0.505418  6 Cl py         
+
+
+ center of mass
+ --------------
+ x =  -0.22226098 y =   0.87072547 z =   0.12189136
+
+ moments of inertia (a.u.)
+ ------------------
+         114.478584142375          23.974497945403           2.211286638384
+          23.974497945403          29.512551903513         -12.037452141693
+           2.211286638384         -12.037452141693         104.959404443670
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     5.41   2.00  0.58  2.94  0.35 -0.47
+    2 F    9     9.03   1.99  0.46  2.69  1.55  2.34
+    3 H    1     0.92   0.89  0.03
+    4 H    1     2.38   0.40  1.98
+    5 H    1     0.85   0.67  0.18
+    6 Cl  17    17.41   2.00  1.96  5.92  1.14  3.22  1.31  1.84
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -2.021611      0.000000     -7.895384
+     1   0 1 0      0.140685      0.000000     30.448827
+     1   0 0 1      3.288278      0.000000      2.964350
+
+     2   2 0 0    -21.713833      0.000000      8.103772
+     2   1 1 0     -0.864691      0.000000    -18.164946
+     2   1 0 1      3.758148      0.000000     -2.745985
+     2   0 2 0    -20.096223      0.000000     72.207404
+     2   0 1 1      3.168139      0.000000      8.106075
+     2   0 0 2    -29.195576      0.000000     12.510846
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.513612   1.128907  -0.727074    2.626030  -2.879982   3.940779
+   2 F      -0.595818   2.586178   0.647951    0.425307  -2.115080  -0.841581
+   3 H       0.149275   1.540990   0.184661   -1.144653  -0.612102  -0.659665
+   4 H       0.565625   0.943595  -2.195415   -0.219268  -0.143411   0.310957
+   5 H      -1.687499   0.785152   0.344151    0.592294   0.083181  -0.048813
+   6 Cl      0.089485  -0.168820   0.185990   -2.279711   5.667394  -2.701677
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   4 energy=       -590.748530
+ string: running bead                     5
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.59405473    0.95551659   -0.82262727     2.000
+     2   -0.20268797    2.74903038    0.90657312     1.720
+     3   -0.33984001    1.81630821   -0.15948836     1.300
+     4    0.56532251    0.94457329   -2.19655925     1.300
+     5   -1.68753353    0.78486710    0.34407133     1.300
+     6    0.10267743   -0.13963118    0.28358270     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     19,     0 )       0
+    3 (      0,     0 )       0
+    4 (     11,     0 )       0
+    5 (      7,     0 )       0
+    6 (     20,     0 )       0
+ number of -cosmo- surface points =       75
+ molecular surface =     70.051 angstrom**2
+ molecular volume  =     44.205 angstrom**3
+ G(cav/disp)       =      1.210 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     178.2s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     178.2s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -588.3181918683  8.32D+00  2.07D+00    178.2
+                 2     -590.7850140380  2.56D+00  6.29D-01    178.3
+                 3     -591.0397714146  1.44D+00  3.99D-01    178.4
+                 4     -591.1777784676  1.13D+00  3.04D-01    178.5
+                 5     -591.2370778143  4.88D-01  1.79D-01    178.6
+                 6     -591.2958761690  9.04D-01  2.48D-01    178.8
+                 7     -591.3361263926  5.41D-01  1.34D-01    178.9
+                 8     -591.3618700321  2.26D-01  5.56D-02    179.0
+                 9     -591.3654006243  1.36D-02  8.26D-03    179.2
+                10     -591.3655066394  2.81D-03  9.54D-04    179.4
+                11     -591.3655081656  4.52D-04  1.57D-04    179.6
+                12     -591.3655082028  7.28D-05  2.49D-05    179.9
+                13     -591.3655082055  1.17D-05  3.96D-06    180.2
+                14     -591.3655082060  1.90D-06  6.38D-07    180.3
+                15     -591.3655082211  3.04D-07  9.65D-08    180.5
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -591.3655082211
+ (electrostatic) solvation energy =       591.3655082211 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -591.365508221103
+      One-electron energy =  -1192.595747902492
+      Two-electron energy =    411.758455484276
+ Nuclear repulsion energy =    181.685759092226
+             COSMO energy =      7.786025104887
+
+        Time for solution =      2.3s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0978
+    2  -25.9338
+    3  -11.2109
+    4  -10.6074
+    5   -8.0854
+    6   -8.0360
+    7   -8.0329
+    8   -2.0118
+    9   -1.4158
+   10   -1.0709
+   11   -0.9821
+   12   -0.7952
+   13   -0.6058
+   14   -0.5496
+   15   -0.4676
+   16   -0.3643
+   17   -0.2106
+   18   -0.0614
+   19    0.3110
+   20    0.3565
+   21    0.4808
+   22    0.5612
+   23    0.6596
+   24    0.7373
+   25    0.8313
+   26    0.8892
+   27    0.9256
+   28    1.1363
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    9  Occ=2.000000D+00  E=-1.415788D+00
+              MO Center= -2.2D-01,  5.6D-01,  3.6D-02, r^2= 9.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.510361  2 F  s                 26      0.353427  6 Cl s          
+    30     -0.352039  6 Cl s                  6     -0.326448  1 C  s          
+     4      0.204281  1 C  py                 2     -0.179456  1 C  s          
+    20      0.174092  3 H  s                 10     -0.157442  2 F  s          
+     1      0.155277  1 C  s                  5     -0.152691  1 C  pz         
+
+ Vector   10  Occ=2.000000D+00  E=-1.070902D+00
+              MO Center= -1.3D-01,  4.1D-01, -2.5D-01, r^2= 9.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.373755  1 C  px                 6      0.360125  1 C  s          
+    31      0.290406  6 Cl px                23     -0.263671  5 H  s          
+    33     -0.184577  6 Cl pz                 5     -0.164928  1 C  pz         
+    27     -0.150345  6 Cl px         
+
+ Vector   11  Occ=2.000000D+00  E=-9.820640D-01
+              MO Center= -1.2D-01,  9.9D-01,  2.9D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.561037  2 F  s                  6     -0.423199  1 C  s          
+    34      0.340347  6 Cl s                 19     -0.299961  3 H  s          
+     4     -0.264490  1 C  py                20      0.256373  3 H  s          
+    30      0.213383  6 Cl s                 14      0.199590  2 F  pz         
+     5     -0.166899  1 C  pz                26     -0.158660  6 Cl s          
+
+ Vector   12  Occ=2.000000D+00  E=-7.952125D-01
+              MO Center= -7.1D-02,  6.5D-01,  1.1D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.671529  6 Cl s                  6     -0.499983  1 C  s          
+    30      0.259026  6 Cl s                 33      0.260278  6 Cl pz         
+    17     -0.214375  2 F  py                13     -0.178097  2 F  py         
+    20     -0.178416  3 H  s                 26     -0.172206  6 Cl s          
+    32      0.165397  6 Cl py                36      0.158592  6 Cl py         
+
+ Vector   13  Occ=2.000000D+00  E=-6.057971D-01
+              MO Center=  6.7D-02,  1.3D-01,  3.4D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.699444  6 Cl s                 32     -0.354090  6 Cl py         
+     6     -0.319168  1 C  s                 18     -0.271195  2 F  pz         
+    14     -0.254098  2 F  pz                30      0.233489  6 Cl s          
+    33      0.190269  6 Cl pz                28      0.189068  6 Cl py         
+     4      0.171015  1 C  py                36     -0.162443  6 Cl py         
+
+ Vector   14  Occ=2.000000D+00  E=-5.496074D-01
+              MO Center= -7.6D-02,  1.3D+00,  3.2D-01, r^2= 8.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.497606  2 F  px                12      0.399369  2 F  px         
+    18     -0.234514  2 F  pz                17      0.227740  2 F  py         
+    20      0.218295  3 H  s                 14     -0.203845  2 F  pz         
+    24     -0.194457  5 H  s                 13      0.173319  2 F  py         
+    31     -0.163330  6 Cl px                 5      0.153391  1 C  pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.676047D-01
+              MO Center= -2.2D-01,  7.6D-01, -3.4D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.329285  1 C  pz                16     -0.294822  2 F  px         
+    33     -0.256160  6 Cl pz                22     -0.253866  4 H  s          
+    12     -0.241092  2 F  px                 3      0.196806  1 C  px         
+     4     -0.194465  1 C  py                21     -0.187204  4 H  s          
+     6     -0.184951  1 C  s                  9      0.169426  1 C  pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.643452D-01
+              MO Center= -8.9D-02,  7.3D-01,  1.9D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.524750  2 F  py                13      0.391526  2 F  py         
+    15     -0.323244  2 F  s                 32      0.320570  6 Cl py         
+     6      0.302157  1 C  s                 34     -0.293343  6 Cl s          
+    33      0.275199  6 Cl pz                37      0.264286  6 Cl pz         
+    24      0.252962  5 H  s                  4      0.196800  1 C  py         
+
+ Vector   17  Occ=2.000000D+00  E=-2.106022D-01
+              MO Center= -6.5D-02,  7.2D-02,  4.4D-02, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.825989  6 Cl px                 7     -0.576242  1 C  px         
+    31      0.463792  6 Cl px                37     -0.396956  6 Cl pz         
+     3     -0.350191  1 C  px                24      0.220875  5 H  s          
+    33     -0.212234  6 Cl pz                27     -0.189952  6 Cl px         
+    23      0.159600  5 H  s          
+
+ Vector   18  Occ=2.000000D+00  E=-6.140877D-02
+              MO Center= -8.0D-02,  4.8D-01,  7.9D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.807140  6 Cl py                 6     -0.677299  1 C  s          
+     8     -0.571385  1 C  py                18     -0.519840  2 F  pz         
+     4     -0.448269  1 C  py                 9     -0.429107  1 C  pz         
+    34      0.360334  6 Cl s                  7     -0.346682  1 C  px         
+    14     -0.320572  2 F  pz                37      0.308976  6 Cl pz         
+
+ Vector   19  Occ=0.000000D+00  E= 3.110117D-01
+              MO Center=  3.6D-01,  3.9D-01, -1.0D+00, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.189852  1 C  s                 22     -1.858776  4 H  s          
+     9     -0.865507  1 C  pz                34     -0.713866  6 Cl s          
+    37      0.672416  6 Cl pz                20      0.406358  3 H  s          
+     7      0.341555  1 C  px                24     -0.316616  5 H  s          
+     8     -0.286315  1 C  py                36     -0.157885  6 Cl py         
+
+ Vector   20  Occ=0.000000D+00  E= 3.565033D-01
+              MO Center= -1.0D+00,  3.6D-01,  2.2D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      3.168264  5 H  s                 22     -1.544834  4 H  s          
+     6     -1.531039  1 C  s                  7      1.305389  1 C  px         
+     9     -1.278135  1 C  pz                34      0.553257  6 Cl s          
+    20     -0.512690  3 H  s                 37     -0.488534  6 Cl pz         
+     8      0.364653  1 C  py                36      0.313073  6 Cl py         
+
+ Vector   21  Occ=0.000000D+00  E= 4.807850D-01
+              MO Center=  1.1D-01, -2.9D-01,  2.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      7.606563  6 Cl s                  6     -6.908368  1 C  s          
+    36      2.544633  6 Cl py                37     -2.549121  6 Cl pz         
+    35     -1.990455  6 Cl px                24     -1.736279  5 H  s          
+     8      1.506753  1 C  py                 7     -1.483053  1 C  px         
+     9     -1.354345  1 C  pz                20      0.486808  3 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 5.611990D-01
+              MO Center= -2.9D-01,  3.9D-01, -3.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      6.029767  3 H  s                  6     -4.444555  1 C  s          
+    34     -1.879740  6 Cl s                  9     -1.723258  1 C  pz         
+     8     -1.651904  1 C  py                36     -1.273989  6 Cl py         
+    24      1.014741  5 H  s                 37      0.802493  6 Cl pz         
+     7     -0.627630  1 C  px                35      0.588258  6 Cl px         
+
+ Vector   23  Occ=0.000000D+00  E= 6.596064D-01
+              MO Center= -1.8D-01,  8.7D-01, -3.0D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      3.454046  3 H  s                  6     -1.593110  1 C  s          
+    15     -1.038085  2 F  s                 34     -0.648314  6 Cl s          
+    24     -0.444934  5 H  s                 32     -0.436930  6 Cl py         
+    31     -0.343885  6 Cl px                33     -0.334067  6 Cl pz         
+     4     -0.241993  1 C  py                19     -0.188183  3 H  s          
+
+ Vector   24  Occ=0.000000D+00  E= 7.372546D-01
+              MO Center= -2.2D-01,  6.7D-01, -5.1D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      5.424541  3 H  s                  8     -2.937465  1 C  py         
+    34     -2.122389  6 Cl s                 30     -1.159018  6 Cl s          
+    15     -0.957977  2 F  s                  6     -0.792647  1 C  s          
+    22     -0.711310  4 H  s                 24     -0.607352  5 H  s          
+    37      0.566826  6 Cl pz                 7      0.545980  1 C  px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.312618D-01
+              MO Center=  1.1D-01, -1.6D-02,  1.1D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.589310  6 Cl py                34      1.507888  6 Cl s          
+    20     -1.119442  3 H  s                 22      1.046207  4 H  s          
+    37      0.798770  6 Cl pz                33     -0.746141  6 Cl pz         
+     6     -0.721963  1 C  s                 32     -0.716893  6 Cl py         
+    24     -0.598255  5 H  s                  7     -0.576282  1 C  px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.892354D-01
+              MO Center=  4.3D-01,  2.3D-01, -1.3D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      6.173171  6 Cl s                 20     -4.179205  3 H  s          
+     6     -2.475637  1 C  s                  8      2.245736  1 C  py         
+     9     -1.901123  1 C  pz                36      1.839025  6 Cl py         
+    37     -1.497566  6 Cl pz                22     -1.445089  4 H  s          
+    24      1.220898  5 H  s                 31     -1.136404  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.255879D-01
+              MO Center= -4.4D-01, -9.4D-02,  2.7D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      6.782365  6 Cl s                 20     -4.682006  3 H  s          
+     8      2.830016  1 C  py                24     -2.097321  5 H  s          
+    35     -1.867446  6 Cl px                30     -1.465403  6 Cl s          
+    36      1.123512  6 Cl py                37     -0.850397  6 Cl pz         
+    33     -0.594052  6 Cl pz                32      0.542579  6 Cl py         
+
+ Vector   28  Occ=0.000000D+00  E= 1.136263D+00
+              MO Center= -4.3D-01,  5.3D-01, -6.1D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      4.158565  1 C  pz                24     -3.305398  5 H  s          
+     7     -2.857070  1 C  px                22      2.812110  4 H  s          
+     6      2.438597  1 C  s                 30     -0.898261  6 Cl s          
+    20     -0.878665  3 H  s                  3      0.723315  1 C  px         
+    15     -0.593659  2 F  s                  5     -0.519654  1 C  pz         
+
+
+ center of mass
+ --------------
+ x =  -0.12845761 y =   0.90423938 z =   0.22091016
+
+ moments of inertia (a.u.)
+ ------------------
+         131.834464050723          11.303772560440          -3.567209398533
+          11.303772560440          35.741871069375         -20.638568829817
+          -3.567209398533         -20.638568829817         111.200742508367
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.54   2.00  0.49  3.08  0.53  0.43
+    2 F    9     9.47   1.99  0.44  2.66  1.47  2.91
+    3 H    1     0.84   0.82  0.02
+    4 H    1     0.83   0.48  0.34
+    5 H    1     0.95   0.64  0.31
+    6 Cl  17    17.37   2.00  1.97  5.92  1.10  3.19  1.20  2.00
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.092391      0.000000     -5.105055
+     1   0 1 0     -0.689164      0.000000     31.646392
+     1   0 0 1     -0.575315      0.000000      6.032324
+
+     2   2 0 0    -19.391389      0.000000      5.949223
+     2   1 1 0      0.890179      0.000000    -10.072017
+     2   1 0 1     -1.742012      0.000000      0.005153
+     2   0 2 0    -24.911367      0.000000     78.631241
+     2   0 1 1     -0.595938      0.000000     14.945980
+     2   0 0 2    -20.425346      0.000000     17.792987
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.594055   0.955517  -0.822627    2.381925  -1.242861   4.729979
+   2 F      -0.202688   2.749030   0.906573   -0.191548  -1.617353  -1.237981
+   3 H      -0.339840   1.816308  -0.159488   -0.273881  -1.237043  -0.308833
+   4 H       0.565323   0.944573  -2.196559    0.034838  -0.114605   0.183640
+   5 H      -1.687534   0.784867   0.344071    0.610041  -0.146630  -0.007940
+   6 Cl      0.102677  -0.139631   0.283583   -2.561375   4.358492  -3.358865
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   5 energy=       -591.365508
+ string: running bead                     6
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.53969673    0.79568896   -0.75156891     2.000
+     2    0.38723435    3.67728413    1.48662286     1.720
+     3   -0.53050308    2.13230071   -0.19445761     1.300
+     4    0.56541936    0.94529934   -2.19781188     1.300
+     5   -1.80728274    0.78907997    0.28948115     1.300
+     6    0.43014704   -0.53001651    0.66617924     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     20,     0 )       0
+    2 (     23,     0 )       0
+    3 (      1,     0 )       0
+    4 (     11,     0 )       0
+    5 (      9,     0 )       0
+    6 (     22,     0 )       0
+ number of -cosmo- surface points =       86
+ molecular surface =     81.166 angstrom**2
+ molecular volume  =     50.537 angstrom**3
+ G(cav/disp)       =      1.266 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     180.7s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     180.7s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -593.5583481516  4.92D+00  1.11D+00    180.7
+                 2     -594.3959799924  1.90D+00  5.76D-01    180.8
+                 3     -594.4943802925  8.70D-01  3.37D-01    180.9
+                 4     -594.5116971747  2.41D-01  5.28D-02    181.0
+                 5     -594.5138365687  1.32D-02  5.49D-03    181.1
+                 6     -594.5138708973  9.06D-04  2.71D-04    181.3
+                 7     -594.5138710576  1.21D-04  4.13D-05    181.5
+                 8     -594.5138710601  1.79D-05  6.52D-06    181.7
+                 9     -594.5138710596  2.76D-06  1.05D-06    181.9
+                10     -594.5138710534  4.30D-07  1.66D-07    182.0
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -594.5138710534
+ (electrostatic) solvation energy =       594.5138710534 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -594.513871053436
+      One-electron energy =  -1108.008817582692
+      Two-electron energy =    371.297485809480
+ Nuclear repulsion energy =    134.802221252137
+             COSMO energy =      7.395239467640
+
+        Time for solution =      1.3s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0412
+    2  -25.8307
+    3  -11.0682
+    4  -10.4810
+    5   -7.9501
+    6   -7.9323
+    7   -7.9304
+    8   -1.4704
+    9   -1.2836
+   10   -0.9131
+   11   -0.8225
+   12   -0.6926
+   13   -0.5767
+   14   -0.4106
+   15   -0.3794
+   16   -0.3596
+   17   -0.3328
+   18   -0.2317
+   19    0.3046
+   20    0.3623
+   21    0.4348
+   22    0.5841
+   23    0.6919
+   24    0.7830
+   25    0.8359
+   26    0.8780
+   27    0.9243
+   28    1.2846
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.470390D+00
+              MO Center= -1.0D-01,  2.8D-01,  6.9D-02, r^2= 7.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.402124  6 Cl s                  6      0.347887  1 C  s          
+    26     -0.324570  6 Cl s                  2      0.190915  1 C  s          
+     1     -0.186459  1 C  s                  5      0.174672  1 C  pz         
+    15      0.168668  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.283573D+00
+              MO Center=  1.7D-01,  1.7D+00,  6.9D-01, r^2= 7.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.773475  2 F  s                 10     -0.240393  2 F  s          
+    11      0.219577  2 F  s                 30     -0.157045  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.130777D-01
+              MO Center= -1.7D-01,  3.7D-01, -7.5D-03, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.415916  6 Cl s                  6     -0.361581  1 C  s          
+    30      0.329407  6 Cl s                 26     -0.253022  6 Cl s          
+     4     -0.242583  1 C  py                19     -0.194315  3 H  s          
+    23     -0.194888  5 H  s                  3      0.182230  1 C  px         
+    15      0.177108  2 F  s                  9     -0.162919  1 C  pz         
+
+ Vector   11  Occ=2.000000D+00  E=-8.224586D-01
+              MO Center= -3.1D-02,  3.6D-01, -3.3D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.382263  1 C  s                 34     -0.295161  6 Cl s          
+     3      0.252799  1 C  px                 7      0.242890  1 C  px         
+    31      0.206340  6 Cl px                21      0.193495  4 H  s          
+     5     -0.178162  1 C  pz                33     -0.152787  6 Cl pz         
+
+ Vector   12  Occ=2.000000D+00  E=-6.925900D-01
+              MO Center=  1.0D-01,  1.6D-01,  1.8D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.463911  6 Cl s                 33      0.298315  6 Cl pz         
+     4      0.278969  1 C  py                 8      0.246483  1 C  py         
+    31      0.247207  6 Cl px                30      0.182017  6 Cl s          
+     6     -0.178265  1 C  s                 26     -0.162676  6 Cl s          
+
+ Vector   13  Occ=2.000000D+00  E=-5.767314D-01
+              MO Center= -4.1D-02, -7.4D-02, -3.5D-02, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -0.433026  6 Cl s                 32      0.429200  6 Cl py         
+     5      0.280199  1 C  pz                 9      0.213328  1 C  pz         
+    28     -0.210326  6 Cl py                 3      0.205369  1 C  px         
+    33     -0.198938  6 Cl pz                36      0.185485  6 Cl py         
+     4     -0.154932  1 C  py         
+
+ Vector   14  Occ=2.000000D+00  E=-4.105999D-01
+              MO Center=  1.6D-01,  1.3D+00,  5.0D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.413965  2 F  pz                20     -0.353854  3 H  s          
+    14      0.350409  2 F  pz                36      0.258677  6 Cl py         
+    33      0.231423  6 Cl pz                16      0.219398  2 F  px         
+    37      0.191796  6 Cl pz                12      0.186563  2 F  px         
+    32      0.151797  6 Cl py                 6      0.150253  1 C  s          
+
+ Vector   15  Occ=2.000000D+00  E=-3.793559D-01
+              MO Center=  2.0D-01,  1.9D+00,  7.8D-01, r^2= 4.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.553298  2 F  px                12      0.439049  2 F  px         
+    18     -0.296911  2 F  pz                14     -0.231562  2 F  pz         
+     6      0.159058  1 C  s          
+
+ Vector   16  Occ=2.000000D+00  E=-3.595974D-01
+              MO Center=  1.9D-01,  1.7D+00,  7.1D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.592109  2 F  py                13      0.467684  2 F  py         
+    35      0.201650  6 Cl px                31      0.165422  6 Cl px         
+    34     -0.157481  6 Cl s                 32      0.150751  6 Cl py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.327681D-01
+              MO Center=  1.7D-01,  1.3D-01,  2.6D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.488045  6 Cl px                31      0.417464  6 Cl px         
+    37     -0.369992  6 Cl pz                33     -0.313950  6 Cl pz         
+     7     -0.265640  1 C  px                 3     -0.190164  1 C  px         
+    27     -0.185182  6 Cl px                 9      0.161406  1 C  pz         
+    18      0.151893  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-2.316995D-01
+              MO Center= -9.9D-03,  4.3D-01,  1.9D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.453310  1 C  py                36     -0.423515  6 Cl py         
+     6      0.379118  1 C  s                 35     -0.366465  6 Cl px         
+    24     -0.321038  5 H  s                 18      0.297410  2 F  pz         
+    32     -0.292960  6 Cl py                 4      0.263577  1 C  py         
+     9      0.241277  1 C  pz                31     -0.239510  6 Cl px         
+
+ Vector   19  Occ=0.000000D+00  E= 3.046177D-01
+              MO Center= -1.4D-01,  3.5D-01, -5.9D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.137815  1 C  s                 22     -1.381918  4 H  s          
+    24     -1.249048  5 H  s                 37      0.510316  6 Cl pz         
+     9     -0.475343  1 C  pz                34     -0.412861  6 Cl s          
+    20      0.389703  3 H  s                  8     -0.340394  1 C  py         
+    30      0.179816  6 Cl s                  7     -0.156438  1 C  px         
+
+ Vector   20  Occ=0.000000D+00  E= 3.622902D-01
+              MO Center= -5.6D-01,  4.0D-01, -2.7D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      2.801673  5 H  s                 22     -2.226573  4 H  s          
+     9     -1.833597  1 C  pz                 7      1.646185  1 C  px         
+     6     -0.941154  1 C  s                 34      0.333323  6 Cl s          
+    35     -0.333136  6 Cl px                 8      0.176964  1 C  py         
+     3      0.174385  1 C  px                36      0.162792  6 Cl py         
+
+ Vector   21  Occ=0.000000D+00  E= 4.347672D-01
+              MO Center=  2.0D-01, -2.7D-01,  3.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.153836  1 C  s                 34     -3.973624  6 Cl s          
+    37      1.835589  6 Cl pz                36     -1.776196  6 Cl py         
+     7      1.279494  1 C  px                35      1.266382  6 Cl px         
+     9      1.210932  1 C  pz                24      0.886330  5 H  s          
+    20     -0.821650  3 H  s                  8     -0.808990  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 5.841388D-01
+              MO Center= -2.4D-01,  1.0D+00, -2.5D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      3.871345  3 H  s                  6     -2.242533  1 C  s          
+     8     -1.625637  1 C  py                34     -1.246963  6 Cl s          
+    37      0.990464  6 Cl pz                35      0.628877  6 Cl px         
+    15     -0.609787  2 F  s                  9     -0.605472  1 C  pz         
+    36     -0.528200  6 Cl py                22      0.453205  4 H  s          
+
+ Vector   23  Occ=0.000000D+00  E= 6.918650D-01
+              MO Center= -2.8D-01,  2.1D-01, -4.5D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20     -2.286724  3 H  s                  8      2.186679  1 C  py         
+    30      1.274963  6 Cl s                 24      0.566409  5 H  s          
+     6      0.492845  1 C  s                  7     -0.428759  1 C  px         
+    15      0.336033  2 F  s                 37     -0.306264  6 Cl pz         
+    19     -0.289971  3 H  s                 26     -0.256571  6 Cl s          
+
+ Vector   24  Occ=0.000000D+00  E= 7.830162D-01
+              MO Center= -8.3D-02, -4.0D-01,  8.9D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.855661  6 Cl s                 20     -1.684115  3 H  s          
+     8      1.226020  1 C  py                32      0.945786  6 Cl py         
+    36     -0.644060  6 Cl py                 7     -0.626690  1 C  px         
+    30     -0.601238  6 Cl s                 37     -0.510582  6 Cl pz         
+    35     -0.505715  6 Cl px                15      0.400492  2 F  s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.359279D-01
+              MO Center=  4.8D-01, -2.7D-01,  7.4D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.020648  6 Cl px                35     -0.998957  6 Cl px         
+    37      0.955853  6 Cl pz                34     -0.924995  6 Cl s          
+    22      0.832232  4 H  s                  8     -0.680773  1 C  py         
+    24     -0.557200  5 H  s                 33     -0.477146  6 Cl pz         
+    30      0.344004  6 Cl s                 20      0.306920  3 H  s          
+
+ Vector   26  Occ=0.000000D+00  E= 8.779548D-01
+              MO Center=  2.2D-01,  2.3D-01,  5.6D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      3.316604  6 Cl s                 20     -2.191603  3 H  s          
+     8      1.580154  1 C  py                36      1.227218  6 Cl py         
+    30     -0.937019  6 Cl s                 33     -0.895882  6 Cl pz         
+     9     -0.798656  1 C  pz                 6     -0.623370  1 C  s          
+     7     -0.436751  1 C  px                31     -0.422687  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.243041D-01
+              MO Center= -4.1D-01,  2.8D-01, -3.1D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.401110  6 Cl s                 24     -1.037557  5 H  s          
+     8      0.984331  1 C  py                35     -0.877143  6 Cl px         
+    20      0.758905  3 H  s                 30     -0.574903  6 Cl s          
+    22     -0.568093  4 H  s                 19     -0.465460  3 H  s          
+     7      0.453979  1 C  px                 3     -0.418321  1 C  px         
+
+ Vector   28  Occ=0.000000D+00  E= 1.284568D+00
+              MO Center= -1.7D-01,  4.5D-01, -5.5D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      3.416840  1 C  pz                22      2.627193  4 H  s          
+     7     -2.285033  1 C  px                24     -2.151249  5 H  s          
+     6      1.191589  1 C  s                  5     -0.958668  1 C  pz         
+    34     -0.673028  6 Cl s                 20     -0.553101  3 H  s          
+    23     -0.493825  5 H  s                  3      0.361744  1 C  px         
+
+
+ center of mass
+ --------------
+ x =   0.20489688 y =   0.93887477 z =   0.58559912
+
+ moments of inertia (a.u.)
+ ------------------
+         265.237803198055           1.382917018970         -15.871037447587
+           1.382917018970          59.432132035501         -44.123102771303
+         -15.871037447587         -44.123102771303         233.436669159461
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     7.05   1.99  0.46  2.46  0.75  1.39
+    2 F    9     9.81   1.98  0.42  2.50  1.56  3.35
+    3 H    1     0.65   0.56  0.09
+    4 H    1     0.69   0.49  0.21
+    5 H    1     0.79   0.55  0.24
+    6 Cl  17    17.01   2.00  1.96  5.91  1.12  3.27  0.96  1.79
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.564406      0.000000      5.787062
+     1   0 1 0     -2.167796      0.000000     32.726090
+     1   0 0 1     -1.401192      0.000000     18.092451
+
+     2   2 0 0    -19.356493      0.000000     10.110043
+     2   1 1 0     -0.885268      0.000000      4.340615
+     2   1 0 1     -2.159500      0.000000     10.823495
+     2   0 2 0    -30.354470      0.000000    136.339035
+     2   0 1 1     -4.027614      0.000000     37.346251
+     2   0 0 2    -21.556360      0.000000     35.776064
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.539697   0.795689  -0.751569    0.593467  -0.439818   1.252288
+   2 F       0.387234   3.677284   1.486623   -0.033498  -0.129131  -0.098109
+   3 H      -0.530503   2.132301  -0.194458   -0.029944  -0.562354  -0.118127
+   4 H       0.565419   0.945299  -2.197812    0.020272  -0.039410   0.149565
+   5 H      -1.807283   0.789080   0.289481    0.387729  -0.060244  -0.013638
+   6 Cl      0.430147  -0.530017   0.666179   -0.938027   1.230957  -1.171978
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   6 energy=       -594.513871
+ string: running bead                     7
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.53564675    0.77390725   -0.74821190     2.000
+     2    0.46068225    4.81797532    1.85553818     1.720
+     3   -0.35537255    2.30305214    0.02389456     1.300
+     4    0.51505140    0.97891643   -2.32131493     1.300
+     5   -2.17884625    0.80362606   -0.11467404     1.300
+     6    0.70135069   -1.05405416    1.02538691     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     27,     0 )       0
+    3 (      3,     0 )       0
+    4 (     14,     0 )       0
+    5 (     12,     0 )       0
+    6 (     24,     0 )       0
+ number of -cosmo- surface points =       98
+ molecular surface =     92.370 angstrom**2
+ molecular volume  =     57.289 angstrom**3
+ G(cav/disp)       =      1.322 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     182.2s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     182.2s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.0075392619  3.61D+00  1.07D+00    182.2
+                 2     -595.3914558546  1.68D+00  5.93D-01    182.3
+                 3     -595.4411746573  6.71D-01  2.72D-01    182.4
+                 4     -595.4456909807  1.92D-01  6.82D-02    182.5
+                 5     -595.4462402616  7.04D-03  2.63D-03    182.6
+                 6     -595.4462472106  4.98D-04  2.80D-04    182.7
+                 7     -595.4462472547  6.98D-05  4.02D-05    183.0
+                 8     -595.4462472567  9.92D-06  5.69D-06    183.1
+                 9     -595.4462472578  1.42D-06  8.02D-07    183.3
+                10     -595.4462472593  2.12D-07  1.12D-07    183.4
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.4462472593
+ (electrostatic) solvation energy =       595.4462472593 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.446247259346
+      One-electron energy =  -1047.495477961642
+      Two-electron energy =    341.454995857793
+ Nuclear repulsion energy =    103.707910181991
+             COSMO energy =      6.886324662511
+
+        Time for solution =      1.2s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0622
+    2  -25.8057
+    3  -11.1090
+    4  -10.4696
+    5   -7.9349
+    6   -7.9283
+    7   -7.9278
+    8   -1.2452
+    9   -1.2268
+   10   -0.9038
+   11   -0.7040
+   12   -0.6121
+   13   -0.5557
+   14   -0.4173
+   15   -0.3919
+   16   -0.3440
+   17   -0.3424
+   18   -0.3121
+   19    0.3110
+   20    0.3529
+   21    0.3744
+   22    0.5267
+   23    0.7520
+   24    0.7765
+   25    0.8241
+   26    0.8267
+   27    0.9117
+   28    1.0971
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.245180D+00
+              MO Center=  1.3D-01,  1.1D+00,  5.2D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.553318  2 F  s                 30      0.325113  6 Cl s          
+     6      0.301232  1 C  s                 26     -0.252003  6 Cl s          
+    10     -0.168797  2 F  s                 11      0.151988  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.226753D+00
+              MO Center=  1.6D-01,  1.3D+00,  6.1D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.605704  2 F  s                  6     -0.350368  1 C  s          
+    30     -0.317913  6 Cl s                 26      0.245441  6 Cl s          
+    10     -0.187532  2 F  s                 11      0.172497  2 F  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.038195D-01
+              MO Center= -9.9D-02,  1.8D-01,  4.3D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.533192  1 C  s                 34     -0.455438  6 Cl s          
+    30     -0.373916  6 Cl s                 26      0.295913  6 Cl s          
+    19      0.158665  3 H  s                  1     -0.153464  1 C  s          
+    23      0.151623  5 H  s          
+
+ Vector   11  Occ=2.000000D+00  E=-7.040453D-01
+              MO Center= -1.3D-01,  3.0D-01, -4.3D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.289641  1 C  px                 7      0.283402  1 C  px         
+     9     -0.230838  1 C  pz                 5     -0.228736  1 C  pz         
+    21      0.214565  4 H  s                 23     -0.173851  5 H  s          
+    31      0.151613  6 Cl px                33     -0.150895  6 Cl pz         
+
+ Vector   12  Occ=2.000000D+00  E=-6.120652D-01
+              MO Center= -2.9D-04,  2.0D-01,  8.8D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.318785  1 C  py                 8      0.274134  1 C  py         
+    33      0.272866  6 Cl pz                31      0.224783  6 Cl px         
+    34      0.197262  6 Cl s                 19      0.192535  3 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-5.556500D-01
+              MO Center=  6.4D-02, -2.4D-01,  1.1D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.419862  6 Cl py                34     -0.340629  6 Cl s          
+     9      0.243268  1 C  pz                 5      0.241402  1 C  pz         
+    36      0.212145  6 Cl py                33     -0.206485  6 Cl pz         
+    28     -0.195252  6 Cl py                 3      0.183036  1 C  px         
+
+ Vector   14  Occ=2.000000D+00  E=-4.172718D-01
+              MO Center=  3.0D-01, -4.1D-01,  3.8D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.430049  6 Cl px                35      0.407964  6 Cl px         
+    33     -0.375205  6 Cl pz                37     -0.350982  6 Cl pz         
+    27     -0.197128  6 Cl px                29      0.171976  6 Cl pz         
+    22     -0.153470  4 H  s          
+
+ Vector   15  Occ=2.000000D+00  E=-3.919363D-01
+              MO Center=  1.8D-01,  3.5D-01,  4.6D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.330678  6 Cl py                36      0.330478  6 Cl py         
+    31      0.279307  6 Cl px                35      0.268619  6 Cl px         
+    20     -0.264809  3 H  s                 33      0.208680  6 Cl pz         
+    18      0.201179  2 F  pz                37      0.191378  6 Cl pz         
+    14      0.168678  2 F  pz                28     -0.151184  6 Cl py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.439608D-01
+              MO Center=  2.4D-01,  2.5D+00,  9.8D-01, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.560611  2 F  px                12      0.443925  2 F  px         
+    18     -0.311910  2 F  pz                14     -0.246235  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.423850D-01
+              MO Center=  2.4D-01,  2.5D+00,  9.8D-01, r^2= 5.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.461459  2 F  py                13      0.365595  2 F  py         
+    18     -0.363857  2 F  pz                14     -0.287793  2 F  pz         
+    16     -0.257605  2 F  px                12     -0.203862  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.121200D-01
+              MO Center=  1.6D-01,  1.9D+00,  7.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.375072  2 F  py                 6      0.361305  1 C  s          
+    18      0.348945  2 F  pz                20     -0.322213  3 H  s          
+     8      0.309296  1 C  py                13      0.309333  2 F  py         
+    14      0.285471  2 F  pz                36     -0.205095  6 Cl py         
+     9      0.191223  1 C  pz                 4      0.184798  1 C  py         
+
+ Vector   19  Occ=0.000000D+00  E= 3.110322D-01
+              MO Center= -2.6D-01,  2.4D-01, -3.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.789244  1 C  s                 24     -1.264576  5 H  s          
+    22     -1.165773  4 H  s                 34     -0.915541  6 Cl s          
+    37      0.633475  6 Cl pz                36     -0.491661  6 Cl py         
+     8     -0.418667  1 C  py                35      0.383957  6 Cl px         
+     1     -0.162895  1 C  s          
+
+ Vector   20  Occ=0.000000D+00  E= 3.529376D-01
+              MO Center=  9.3D-02,  3.9D-02, -1.6D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -1.521069  6 Cl s                  9      1.451148  1 C  pz         
+    22      1.118820  4 H  s                 36     -1.030523  6 Cl py         
+     6      0.955330  1 C  s                 37      0.855306  6 Cl pz         
+     8     -0.716093  1 C  py                35      0.698699  6 Cl px         
+     7      0.471112  1 C  px                20     -0.367495  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.744327D-01
+              MO Center= -6.4D-01,  3.9D-01, -5.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      2.398310  5 H  s                  7      1.849545  1 C  px         
+    22     -1.856500  4 H  s                  9     -1.081064  1 C  pz         
+    37      0.400650  6 Cl pz                34     -0.260775  6 Cl s          
+     3      0.230046  1 C  px                36     -0.202292  6 Cl py         
+     6     -0.187810  1 C  s          
+
+ Vector   22  Occ=0.000000D+00  E= 5.266928D-01
+              MO Center= -1.3D-01,  8.1D-01, -1.6D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.682024  3 H  s                  6     -1.653773  1 C  s          
+     8     -1.573428  1 C  py                30     -0.533239  6 Cl s          
+     9     -0.514632  1 C  pz                15     -0.360598  2 F  s          
+     7     -0.277879  1 C  px                37      0.265006  6 Cl pz         
+    17      0.252773  2 F  py                19      0.202995  3 H  s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.519993D-01
+              MO Center= -1.1D-01,  9.1D-02, -9.4D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.668588  6 Cl s                 30     -1.281230  6 Cl s          
+    37     -0.847268  6 Cl pz                36      0.715111  6 Cl py         
+    20     -0.660058  3 H  s                 35     -0.625988  6 Cl px         
+    33      0.499408  6 Cl pz                24     -0.379134  5 H  s          
+     4      0.346255  1 C  py                22     -0.347468  4 H  s          
+
+ Vector   24  Occ=0.000000D+00  E= 7.764718D-01
+              MO Center=  4.5D-01, -8.6D-01,  5.0D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.728440  6 Cl s                 30     -1.236300  6 Cl s          
+     8      0.804273  1 C  py                32      0.761219  6 Cl py         
+    20     -0.683876  3 H  s                 36     -0.485146  6 Cl py         
+    31     -0.343712  6 Cl px                 7     -0.301857  1 C  px         
+    33     -0.302051  6 Cl pz                 6      0.267813  1 C  s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.241319D-01
+              MO Center=  5.1D-01, -3.3D-01,  5.9D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.892352  6 Cl py                32     -0.751800  6 Cl py         
+    31     -0.712718  6 Cl px                34      0.645069  6 Cl s          
+    35      0.596045  6 Cl px                33     -0.538827  6 Cl pz         
+    30     -0.444341  6 Cl s                 20     -0.364036  3 H  s          
+    37      0.363234  6 Cl pz                 8      0.269088  1 C  py         
+
+ Vector   26  Occ=0.000000D+00  E= 8.266686D-01
+              MO Center=  2.5D-01, -5.5D-01,  6.6D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.978885  6 Cl px                33      0.873147  6 Cl pz         
+    37     -0.837961  6 Cl pz                31     -0.823722  6 Cl px         
+    34     -0.365425  6 Cl s                 24      0.360286  5 H  s          
+    29     -0.248267  6 Cl pz                27      0.231333  6 Cl px         
+    30      0.220824  6 Cl s                 22     -0.191313  4 H  s          
+
+ Vector   27  Occ=0.000000D+00  E= 9.117300D-01
+              MO Center= -3.2D-01,  4.2D-01, -3.9D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.678367  1 C  py                20      0.623680  3 H  s          
+     7      0.498461  1 C  px                 4     -0.493472  1 C  py         
+    19     -0.452947  3 H  s                 36     -0.449072  6 Cl py         
+     9      0.437771  1 C  pz                 5     -0.411475  1 C  pz         
+    24     -0.376574  5 H  s                 22     -0.373223  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.097125D+00
+              MO Center= -8.9D-02,  3.8D-01, -2.7D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.595156  1 C  pz                34     -1.328670  6 Cl s          
+     8     -1.234516  1 C  py                22      0.867541  4 H  s          
+     7     -0.775249  1 C  px                 5     -0.729245  1 C  pz         
+    36     -0.659241  6 Cl py                35      0.638438  6 Cl px         
+    20      0.634017  3 H  s                  4      0.500243  1 C  py         
+
+
+ center of mass
+ --------------
+ x =   0.35968493 y =   0.98678789 z =   0.86532423
+
+ moments of inertia (a.u.)
+ ------------------
+         489.510644509334          15.226066602532         -23.762815131928
+          15.226066602532          83.611382250863         -63.862981696933
+         -23.762815131928         -63.862981696933         447.758314099876
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     7.18   1.99  0.38  1.94  1.17  1.71
+    2 F    9     9.83   1.98  0.42  2.48  1.57  3.38
+    3 H    1     0.64   0.51  0.13
+    4 H    1     0.70   0.49  0.21
+    5 H    1     0.69   0.52  0.17
+    6 Cl  17    16.96   2.00  1.96  5.91  1.11  3.14  0.84  1.99
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.733548      0.000000     10.836054
+     1   0 1 0     -3.403800      0.000000     34.171895
+     1   0 0 1     -1.979888      0.000000     27.230055
+
+     2   2 0 0    -19.255347      0.000000     17.132674
+     2   1 1 0     -1.802464      0.000000      2.856081
+     2   1 0 1     -1.948910      0.000000     21.369403
+     2   0 2 0    -39.759863      0.000000    238.305224
+     2   0 1 1     -7.447536      0.000000     56.301830
+     2   0 0 2    -22.609415      0.000000     57.622459
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.535647   0.773907  -0.748212    0.021213  -0.040700   0.186557
+   2 F       0.460682   4.817975   1.855538   -0.001562  -0.010678  -0.007478
+   3 H      -0.355373   2.303052   0.023895   -0.055916  -0.197371  -0.076399
+   4 H       0.515051   0.978916  -2.321315    0.009512   0.001962   0.078785
+   5 H      -2.178846   0.803626  -0.114674    0.192854   0.013302   0.023700
+   6 Cl      0.701351  -1.054054   1.025387   -0.166100   0.233485  -0.205166
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   7 energy=       -595.446247
+ string: running bead                     8
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.53328284    0.76507317   -0.74561578     2.000
+     2    0.64553128    5.90189301    2.35186739     1.720
+     3   -0.23593738    2.59732692    0.24090519     1.300
+     4    0.48388843    0.98501171   -2.40216695     1.300
+     5   -2.44698873    0.77655878   -0.48657975     1.300
+     6    1.04984782   -1.64792674    1.42378178     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     21,     0 )       0
+    2 (     30,     0 )       0
+    3 (     11,     0 )       0
+    4 (     14,     0 )       0
+    5 (     16,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      118
+ molecular surface =    106.375 angstrom**2
+ molecular volume  =     65.588 angstrom**3
+ G(cav/disp)       =      1.392 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     183.6s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     183.6s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.3761212671  2.40D+00  1.10D+00    183.6
+                 2     -595.5862246230  1.27D+00  6.53D-01    183.7
+                 3     -595.6177883178  5.12D-01  2.51D-01    183.8
+                 4     -595.6228873156  2.42D-01  1.26D-01    183.9
+                 5     -595.6238366411  2.73D-02  9.99D-03    184.0
+                 6     -595.6239656088  1.07D-03  4.56D-04    184.1
+                 7     -595.6239658636  1.95D-04  1.11D-04    184.3
+                 8     -595.6239658742  3.96D-05  2.30D-05    184.6
+                 9     -595.6239658729  8.08D-06  4.75D-06    184.8
+                10     -595.6239658675  1.65D-06  9.80D-07    184.9
+                11     -595.6239658732  3.40D-07  2.00D-07    185.0
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.6239658732
+ (electrostatic) solvation energy =       595.6239658732 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.623965873221
+      One-electron energy =  -1005.895990261815
+      Two-electron energy =    320.681859491821
+ Nuclear repulsion energy =     83.031476395721
+             COSMO energy =      6.558688501051
+
+        Time for solution =      1.4s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0888
+    2  -25.7985
+    3  -11.2143
+    4  -10.4822
+    5   -7.9460
+    6   -7.9424
+    7   -7.9423
+    8   -1.2265
+    9   -1.1023
+   10   -0.9276
+   11   -0.6489
+   12   -0.5594
+   13   -0.5113
+   14   -0.4450
+   15   -0.4320
+   16   -0.3379
+   17   -0.3377
+   18   -0.3231
+   19    0.1726
+   20    0.3139
+   21    0.3681
+   22    0.3780
+   23    0.7284
+   24    0.8004
+   25    0.8018
+   26    0.8527
+   27    0.9349
+   28    1.0009
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.226491D+00
+              MO Center=  3.4D-01,  3.1D+00,  1.2D+00, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.833508  2 F  s                 10     -0.253765  2 F  s          
+    11      0.228699  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.102309D+00
+              MO Center=  3.0D-01, -4.8D-01,  4.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.503629  6 Cl s                 26     -0.397995  6 Cl s          
+    34      0.390908  6 Cl s                  6      0.330360  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.276084D-01
+              MO Center= -1.3D-01,  2.0D-01, -1.2D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.568898  1 C  s                 34     -0.338107  6 Cl s          
+    30     -0.299919  6 Cl s                 26      0.245856  6 Cl s          
+     1     -0.180152  1 C  s                  2      0.176930  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.489063D-01
+              MO Center= -2.8D-01,  3.7D-01, -5.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.321307  1 C  px                 7      0.265435  1 C  px         
+    21      0.230935  4 H  s                  5     -0.228211  1 C  pz         
+    23     -0.207757  5 H  s                  9     -0.189827  1 C  pz         
+
+ Vector   12  Occ=2.000000D+00  E=-5.594378D-01
+              MO Center= -1.5D-01,  4.1D-01, -9.6D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.246679  1 C  py                 8      0.229751  1 C  py         
+     5      0.213844  1 C  pz                19      0.214403  3 H  s          
+     9      0.192568  1 C  pz                32      0.182696  6 Cl py         
+    20      0.171231  3 H  s                  3      0.153206  1 C  px         
+
+ Vector   13  Occ=2.000000D+00  E=-5.112504D-01
+              MO Center=  3.2D-01, -4.9D-01,  4.2D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.312335  6 Cl py                33     -0.297319  6 Cl pz         
+    31     -0.227282  6 Cl px                36      0.218258  6 Cl py         
+    37     -0.209574  6 Cl pz                 4     -0.184649  1 C  py         
+     8     -0.182995  1 C  py                34     -0.171708  6 Cl s          
+    35     -0.161587  6 Cl px                 9      0.156008  1 C  pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.449842D-01
+              MO Center=  5.1D-01, -8.0D-01,  6.8D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.481067  6 Cl px                35      0.432349  6 Cl px         
+    33     -0.345986  6 Cl pz                37     -0.309898  6 Cl pz         
+    27     -0.222105  6 Cl px                29      0.159736  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.320410D-01
+              MO Center=  4.1D-01, -5.2D-01,  6.0D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.422426  6 Cl py                36      0.386091  6 Cl py         
+    33      0.297316  6 Cl pz                37      0.270182  6 Cl pz         
+    31      0.202903  6 Cl px                28     -0.194646  6 Cl py         
+    35      0.184387  6 Cl px                20     -0.159584  3 H  s          
+
+ Vector   16  Occ=2.000000D+00  E=-3.378552D-01
+              MO Center=  3.4D-01,  3.1D+00,  1.2D+00, r^2= 4.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.460158  2 F  pz                16     -0.414415  2 F  px         
+    14      0.363402  2 F  pz                12     -0.327320  2 F  px         
+    17     -0.184308  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.376589D-01
+              MO Center=  3.4D-01,  3.1D+00,  1.2D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.473431  2 F  px                12      0.374027  2 F  px         
+    17     -0.324606  2 F  py                18      0.296311  2 F  pz         
+    13     -0.256479  2 F  py                14      0.234074  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.231474D-01
+              MO Center=  3.1D-01,  2.9D+00,  1.1D+00, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.497337  2 F  py                13      0.396125  2 F  py         
+    18      0.323175  2 F  pz                20     -0.294936  3 H  s          
+     6      0.261617  1 C  s                 14      0.257202  2 F  pz         
+     8      0.205429  1 C  py         
+
+ Vector   19  Occ=0.000000D+00  E= 1.725594D-01
+              MO Center=  6.8D-02, -1.5D-01,  8.8D-02, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.017757  1 C  s                  8     -0.634944  1 C  py         
+    36     -0.563585  6 Cl py                34     -0.540983  6 Cl s          
+    37      0.526997  6 Cl pz                 9      0.485005  1 C  pz         
+    35      0.383654  6 Cl px                 7      0.350405  1 C  px         
+     4     -0.238028  1 C  py                32     -0.210039  6 Cl py         
+
+ Vector   20  Occ=0.000000D+00  E= 3.139324D-01
+              MO Center= -4.9D-01,  4.7D-01, -7.2D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.931776  1 C  s                 24     -1.389528  5 H  s          
+    22     -1.380005  4 H  s                  9     -0.659705  1 C  pz         
+     7     -0.445770  1 C  px                 8      0.193500  1 C  py         
+     5     -0.160780  1 C  pz                30      0.154914  6 Cl s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.680805D-01
+              MO Center= -5.7D-01,  4.6D-01, -8.4D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24     -1.820262  5 H  s                 22      1.772965  4 H  s          
+     7     -1.465902  1 C  px                 9      0.898665  1 C  pz         
+     3     -0.246229  1 C  px                35      0.161607  6 Cl px         
+
+ Vector   22  Occ=0.000000D+00  E= 3.780417D-01
+              MO Center= -1.5D-01,  1.2D+00,  6.6D-02, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.830890  3 H  s                  6     -1.038283  1 C  s          
+     8     -0.920972  1 C  py                 9     -0.683470  1 C  pz         
+     4     -0.223766  1 C  py                 7     -0.183717  1 C  px         
+    22     -0.183910  4 H  s                 17      0.177020  2 F  py         
+    30     -0.171924  6 Cl s                 34      0.172215  6 Cl s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.283984D-01
+              MO Center=  7.0D-01, -1.1D+00,  9.3D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -1.765180  6 Cl s                 30      1.700787  6 Cl s          
+    32     -0.378239  6 Cl py                26     -0.375030  6 Cl s          
+    33      0.292565  6 Cl pz                 8     -0.235805  1 C  py         
+    31      0.231509  6 Cl px                36      0.208400  6 Cl py         
+     9      0.172350  1 C  pz                20      0.162253  3 H  s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.003546D-01
+              MO Center=  3.9D-01, -7.0D-01,  5.9D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.863506  6 Cl px                35     -0.837238  6 Cl px         
+    32      0.646539  6 Cl py                36     -0.539116  6 Cl py         
+    37     -0.393406  6 Cl pz                33      0.359891  6 Cl pz         
+     7     -0.275612  1 C  px                27     -0.248599  6 Cl px         
+    23     -0.235495  5 H  s                 28     -0.186321  6 Cl py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.018414D-01
+              MO Center=  5.0D-01, -7.5D-01,  6.1D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.957439  6 Cl pz                37     -0.930138  6 Cl pz         
+    31     -0.629808  6 Cl px                35      0.548937  6 Cl px         
+     9     -0.285309  1 C  pz                29     -0.275446  6 Cl pz         
+    32      0.241562  6 Cl py                21     -0.236098  4 H  s          
+    27      0.181519  6 Cl px                36     -0.178613  6 Cl py         
+
+ Vector   26  Occ=0.000000D+00  E= 8.526514D-01
+              MO Center=  3.8D-01, -4.8D-01,  5.6D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.348576  6 Cl s                 36      1.330985  6 Cl py         
+    32     -0.926599  6 Cl py                30     -0.854238  6 Cl s          
+     9     -0.706323  1 C  pz                37     -0.664294  6 Cl pz         
+    35     -0.593661  6 Cl px                 8      0.539536  1 C  py         
+     7     -0.463992  1 C  px                31      0.355083  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.349066D-01
+              MO Center= -1.8D-01, -4.1D-02, -2.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.814980  1 C  py                37     -0.661695  6 Cl pz         
+    34      0.576087  6 Cl s                 35     -0.559363  6 Cl px         
+     7      0.482389  1 C  px                30     -0.454486  6 Cl s          
+    33      0.445883  6 Cl pz                 9      0.428334  1 C  pz         
+     4     -0.423924  1 C  py                 5     -0.420845  1 C  pz         
+
+ Vector   28  Occ=0.000000D+00  E= 1.000930D+00
+              MO Center= -5.2D-03,  2.4D-01, -6.8D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.550827  1 C  px                 9     -1.219568  1 C  pz         
+    24      0.603251  5 H  s                 21     -0.569460  4 H  s          
+    22     -0.548980  4 H  s                  5      0.537737  1 C  pz         
+     3     -0.524797  1 C  px                37      0.496856  6 Cl pz         
+    35     -0.472925  6 Cl px                23      0.367041  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.58501187 y =   0.98671677 z =   1.20094083
+
+ moments of inertia (a.u.)
+ ------------------
+         794.215056057014          34.890077889452         -37.385538833210
+          34.890077889452         121.841114235723         -90.926214052086
+         -37.385538833210         -90.926214052086         737.547714193330
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.77   1.99  0.36  1.57  1.20  1.66
+    2 F    9     9.88   1.98  0.41  2.47  1.59  3.42
+    3 H    1     0.73   0.43  0.29
+    4 H    1     0.70   0.48  0.22
+    5 H    1     0.70   0.49  0.21
+    6 Cl  17    17.22   2.00  1.96  5.91  1.11  2.98  0.88  2.38
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -1.187895      0.000000     18.258460
+     1   0 1 0     -4.328843      0.000000     34.051619
+     1   0 0 1     -2.902341      0.000000     38.249561
+
+     2   2 0 0    -19.655582      0.000000     30.471375
+     2   1 1 0     -3.245794      0.000000      0.393076
+     2   1 0 1     -2.197990      0.000000     41.431837
+     2   0 2 0    -51.756100      0.000000    371.488753
+     2   0 1 1    -12.219391      0.000000     79.496316
+     2   0 0 2    -24.854364      0.000000     93.644008
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.533283   0.765073  -0.745616   -0.034426  -0.075457  -0.061748
+   2 F       0.645531   5.901893   2.351867    0.003066   0.008950   0.007930
+   3 H      -0.235937   2.597327   0.240905   -0.019842   0.010125  -0.006748
+   4 H       0.483888   0.985012  -2.402167   -0.003865   0.020465   0.036285
+   5 H      -2.446989   0.776559  -0.486580    0.050699   0.034875   0.017650
+   6 Cl      1.049848  -1.647927   1.423782    0.004367   0.001042   0.006631
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   8 energy=       -595.623966
+ string: running bead                     9
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.53328975    0.76487512   -0.74561002     2.000
+     2    0.81572020    7.01304642    2.91199400     1.720
+     3   -0.11377644    2.90697897    0.47949394     1.300
+     4    0.46018099    0.95022500   -2.49200182     1.300
+     5   -2.67603888    0.73959262   -0.72930304     1.300
+     6    1.50003259   -2.22895107    1.82159450     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     19,     0 )       0
+    2 (     31,     0 )       0
+    3 (     16,     0 )       0
+    4 (     15,     0 )       0
+    5 (     16,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      125
+ molecular surface =    122.475 angstrom**2
+ molecular volume  =     74.526 angstrom**3
+ G(cav/disp)       =      1.472 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     185.2s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     185.2s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.4224275704  1.46D+00  5.93D-01    185.3
+                 2     -595.5291409737  8.79D-01  4.33D-01    185.4
+                 3     -595.5536352568  2.74D-01  1.03D-01    185.5
+                 4     -595.5572850859  5.84D-02  1.85D-02    185.5
+                 5     -595.5578442433  4.66D-03  2.80D-03    185.7
+                 6     -595.5578522747  1.12D-03  9.32D-04    185.9
+                 7     -595.5578527691  3.23D-04  2.67D-04    186.1
+                 8     -595.5578528107  9.34D-05  7.70D-05    186.4
+                 9     -595.5578528142  2.71D-05  2.22D-05    186.6
+                10     -595.5578528157  7.84D-06  6.42D-06    186.8
+                11     -595.5578528101  2.27D-06  1.86D-06    186.9
+                12     -595.5578528240  6.67D-07  5.48D-07    187.0
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5578528240
+ (electrostatic) solvation energy =       595.5578528240 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.557852824017
+      One-electron energy =   -977.284335916516
+      Two-electron energy =    306.621136636673
+ Nuclear repulsion energy =     68.947382540599
+             COSMO energy =      6.157963915226
+
+        Time for solution =      1.8s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0805
+    2  -25.7695
+    3  -11.3066
+    4  -10.4681
+    5   -7.9313
+    6   -7.9292
+    7   -7.9292
+    8   -1.2077
+    9   -1.0364
+   10   -0.9322
+   11   -0.6291
+   12   -0.5372
+   13   -0.4505
+   14   -0.4353
+   15   -0.4314
+   16   -0.3179
+   17   -0.3178
+   18   -0.3112
+   19    0.0461
+   20    0.2454
+   21    0.2848
+   22    0.3363
+   23    0.7120
+   24    0.7849
+   25    0.8008
+   26    0.8839
+   27    0.9722
+   28    0.9907
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.207741D+00
+              MO Center=  4.3D-01,  3.7D+00,  1.5D+00, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.840547  2 F  s                 10     -0.254291  2 F  s          
+    11      0.226161  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.036356D+00
+              MO Center=  6.5D-01, -9.7D-01,  7.8D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.549197  6 Cl s                 34      0.486615  6 Cl s          
+    26     -0.440352  6 Cl s                  6      0.208823  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.322014D-01
+              MO Center= -2.1D-01,  3.3D-01, -3.7D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.602127  1 C  s                 34     -0.212265  6 Cl s          
+     2      0.206300  1 C  s                  1     -0.197308  1 C  s          
+    30     -0.198018  6 Cl s                 26      0.165116  6 Cl s          
+    21      0.156633  4 H  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.290623D-01
+              MO Center= -4.0D-01,  4.2D-01, -5.6D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.337552  1 C  px                 7      0.262045  1 C  px         
+    21      0.233963  4 H  s                  5     -0.232754  1 C  pz         
+    23     -0.213869  5 H  s                  9     -0.177439  1 C  pz         
+    22      0.154527  4 H  s                 24     -0.153488  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.372001D-01
+              MO Center= -2.0D-01,  6.7D-01, -1.2D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.247739  3 H  s                  5      0.245669  1 C  pz         
+     4      0.225132  1 C  py                 9      0.226029  1 C  pz         
+    19      0.220372  3 H  s                  8      0.217608  1 C  py         
+     3      0.168284  1 C  px                 7      0.154777  1 C  px         
+
+ Vector   13  Occ=2.000000D+00  E=-4.504511D-01
+              MO Center=  5.6D-01, -8.1D-01,  6.7D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.336625  6 Cl pz                37      0.307310  6 Cl pz         
+    31      0.268570  6 Cl px                35      0.246488  6 Cl px         
+    32     -0.229588  6 Cl py                36     -0.208533  6 Cl py         
+     8      0.192237  1 C  py                 4      0.159133  1 C  py         
+    29     -0.159501  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.353356D-01
+              MO Center=  7.8D-01, -1.2D+00,  9.5D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.476018  6 Cl px                35      0.436472  6 Cl px         
+    33     -0.348946  6 Cl pz                37     -0.319613  6 Cl pz         
+    27     -0.221199  6 Cl px                29      0.162141  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.313740D-01
+              MO Center=  7.3D-01, -1.0D+00,  8.9D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.482949  6 Cl py                36      0.443533  6 Cl py         
+    33      0.275619  6 Cl pz                37      0.252965  6 Cl pz         
+    28     -0.224750  6 Cl py                31      0.157940  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.179152D-01
+              MO Center=  4.3D-01,  3.7D+00,  1.5D+00, r^2= 4.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.523055  2 F  pz                14      0.408130  2 F  pz         
+    16     -0.308140  2 F  px                12     -0.240496  2 F  px         
+    17     -0.230598  2 F  py                13     -0.180062  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.178404D-01
+              MO Center=  4.3D-01,  3.7D+00,  1.5D+00, r^2= 4.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.555691  2 F  px                12      0.433730  2 F  px         
+    17     -0.260052  2 F  py                18      0.212719  2 F  pz         
+    13     -0.202902  2 F  py                14      0.166067  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.112013D-01
+              MO Center=  4.2D-01,  3.6D+00,  1.5D+00, r^2= 7.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.540331  2 F  py                13      0.418863  2 F  py         
+    18      0.315813  2 F  pz                14      0.244732  2 F  pz         
+    20     -0.176365  3 H  s          
+
+ Vector   19  Occ=0.000000D+00  E= 4.614687D-02
+              MO Center=  4.1D-02, -1.2D-01,  4.4D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.575515  1 C  s                  8     -0.476191  1 C  py         
+     9      0.353139  1 C  pz                36     -0.318926  6 Cl py         
+    37      0.283081  6 Cl pz                 4     -0.266737  1 C  py         
+     7      0.230454  1 C  px                35      0.231322  6 Cl px         
+     5      0.205063  1 C  pz                32     -0.206073  6 Cl py         
+
+ Vector   20  Occ=0.000000D+00  E= 2.454498D-01
+              MO Center= -1.1D-01,  1.3D+00,  9.7D-02, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.354674  3 H  s                  6     -1.030034  1 C  s          
+     8     -0.758419  1 C  py                 9     -0.300522  1 C  pz         
+    22      0.263300  4 H  s                  4     -0.259834  1 C  py         
+    24      0.204192  5 H  s                 19      0.153904  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 2.848344D-01
+              MO Center= -8.8D-01,  4.2D-01, -6.3D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24     -1.494131  5 H  s                  6      1.480937  1 C  s          
+    22     -0.962453  4 H  s                  7     -0.655505  1 C  px         
+     9     -0.595237  1 C  pz                20      0.196750  3 H  s          
+     3     -0.184738  1 C  px                 5     -0.159757  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 3.363006D-01
+              MO Center= -2.1D-01,  4.7D-01, -1.1D+00, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.824701  4 H  s                 24     -1.105029  5 H  s          
+     7     -1.092141  1 C  px                 9      0.891900  1 C  pz         
+     6     -0.470741  1 C  s                  3     -0.243084  1 C  px         
+     5      0.194334  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.119551D-01
+              MO Center=  9.5D-01, -1.4D+00,  1.1D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.728572  6 Cl s                 34     -1.640137  6 Cl s          
+    26     -0.400246  6 Cl s                 32     -0.284410  6 Cl py         
+    36      0.233973  6 Cl py                33      0.226494  6 Cl pz         
+    31      0.197218  6 Cl px                37     -0.187432  6 Cl pz         
+    35     -0.160859  6 Cl px         
+
+ Vector   24  Occ=0.000000D+00  E= 7.849068D-01
+              MO Center=  5.5D-01, -8.1D-01,  6.6D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.845250  6 Cl px                35     -0.760408  6 Cl px         
+    33     -0.661479  6 Cl pz                37      0.601956  6 Cl pz         
+     7     -0.401321  1 C  px                 9      0.351742  1 C  pz         
+    21      0.278905  4 H  s                  3      0.258817  1 C  px         
+    27     -0.245783  6 Cl px                 5     -0.215138  1 C  pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.008389D-01
+              MO Center=  6.2D-01, -9.8D-01,  7.5D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.782081  6 Cl py                36     -0.706728  6 Cl py         
+    33      0.680611  6 Cl pz                37     -0.653777  6 Cl pz         
+    31      0.475071  6 Cl px                35     -0.459996  6 Cl px         
+     9     -0.231133  1 C  pz                28     -0.226417  6 Cl py         
+    29     -0.196116  6 Cl pz                 5      0.191976  1 C  pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.838848D-01
+              MO Center=  4.0D-01, -5.7D-01,  4.7D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.025712  6 Cl py                32     -0.849055  6 Cl py         
+    34      0.823219  6 Cl s                  9     -0.745189  1 C  pz         
+    30     -0.662552  6 Cl s                 35     -0.609818  6 Cl px         
+    31      0.496316  6 Cl px                37     -0.495845  6 Cl pz         
+    33      0.376731  6 Cl pz                21     -0.340019  4 H  s          
+
+ Vector   27  Occ=0.000000D+00  E= 9.721847D-01
+              MO Center=  4.8D-02, -1.4D-01,  8.5D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.089603  1 C  pz                37     -0.751494  6 Cl pz         
+     7     -0.731967  1 C  px                 5     -0.697235  1 C  pz         
+    33      0.662461  6 Cl pz                21      0.497358  4 H  s          
+     6     -0.327948  1 C  s                 22      0.280816  4 H  s          
+    30     -0.251049  6 Cl s                 24     -0.248528  5 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.906679D-01
+              MO Center= -5.4D-02, -3.5D-02, -1.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.133322  1 C  px                 8      0.657002  1 C  py         
+     3     -0.652024  1 C  px                35     -0.628169  6 Cl px         
+    31      0.535569  6 Cl px                23      0.502334  5 H  s          
+     4     -0.456508  1 C  py                 5     -0.226320  1 C  pz         
+    22     -0.200635  4 H  s                 19     -0.183073  3 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.85815090 y =   1.00164295 z =   1.55545120
+
+ moments of inertia (a.u.)
+ ------------------
+        1179.822937878512          74.318314174292         -54.117011964844
+          74.318314174292         175.289254572496        -130.145349049619
+         -54.117011964844        -130.145349049619        1107.283619880264
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.46   1.99  0.38  1.36  1.18  1.55
+    2 F    9     9.95   1.98  0.41  2.48  1.60  3.48
+    3 H    1     0.75   0.35  0.40
+    4 H    1     0.67   0.47  0.21
+    5 H    1     0.68   0.43  0.25
+    6 Cl  17    17.48   2.00  1.96  5.90  1.10  2.91  0.92  2.68
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -1.920157      0.000000     27.312663
+     1   0 1 0     -4.977338      0.000000     34.411297
+     1   0 0 1     -4.193074      0.000000     49.959581
+
+     2   2 0 0    -20.474340      0.000000     53.332541
+     2   1 1 0     -4.512613      0.000000     -9.673384
+     2   1 0 1     -3.390041      0.000000     70.966093
+     2   0 2 0    -68.278240      0.000000    540.515825
+     2   0 1 1    -18.314863      0.000000    109.838114
+     2   0 0 2    -28.621231      0.000000    143.034369
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.533290   0.764875  -0.745610    0.010636  -0.110029  -0.071985
+   2 F       0.815720   7.013046   2.911994    0.002742   0.012255   0.007186
+   3 H      -0.113776   2.906979   0.479494    0.001709   0.076035   0.028465
+   4 H       0.460181   0.950225  -2.492002   -0.007047   0.025955   0.002620
+   5 H      -2.676039   0.739593  -0.729303   -0.037691   0.031923  -0.001694
+   6 Cl      1.500033  -2.228951   1.821594    0.029651  -0.036138   0.035409
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   9 energy=       -595.557853
+ string: gmax,grms,xrms,xmax=   5.6673940181967764       0.96377709032427672       0.42331957853797925        5.2222525242047340     
+@zts     4   0.423320   5.222253   -595.6511572   -594.5138711   -595.6498342   -590.7485304   -594.4613974    187.2
+ string: Path Energy #                    4
+ string:                     1  -595.65115723478709     
+ string:                     2  -595.49027179510506     
+ string:                     3  -594.56673491155755     
+ string:                     4  -590.74853040795745     
+ string:                     5  -591.36550822110314     
+ string:                     6  -594.51387105343599     
+ string:                     7  -595.44624725934580     
+ string:                     8  -595.62396587322132     
+ string:                     9  -595.55785282401746     
+ string:                    10  -595.64983419772432     
+ string: iteration #                    5
+ string: Damped Verlet step, stepsize=  0.10000000000000001     
+ string: running bead                     2
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.46759748    1.03799170   -0.66410888     2.000
+     2    0.18344622    4.49459466    1.64184609     1.720
+     3    0.07016448    2.02285219    0.43819823     1.300
+     4    0.52203263    0.95097950   -2.32423208     1.300
+     5   -2.20160054    0.64672478   -0.39156881     1.300
+     6    0.55517747   -1.43715304    0.63011391     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     16,     0 )       0
+    2 (     25,     0 )       0
+    3 (      2,     0 )       0
+    4 (     14,     0 )       0
+    5 (     12,     0 )       0
+    6 (     24,     0 )       0
+ number of -cosmo- surface points =       93
+ molecular surface =     88.966 angstrom**2
+ molecular volume  =     55.197 angstrom**3
+ G(cav/disp)       =      1.305 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     187.4s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     187.4s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.4312945055  2.21D-01  6.32D-02    187.4
+                 2     -595.4330661581  1.06D-02  3.77D-03    187.5
+                 3     -595.4330809436  4.91D-04  3.06D-04    187.7
+                 4     -595.4330809945  7.48D-05  4.78D-05    187.9
+                 5     -595.4330809945  1.16D-05  7.31D-06    188.1
+                 6     -595.4330809987  1.80D-06  1.12D-06    188.2
+                 7     -595.4330809938  2.83D-07  1.66D-07    188.4
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.4330809938
+ (electrostatic) solvation energy =       595.4330809938 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.433080993763
+      One-electron energy =  -1049.434108886302
+      Two-electron energy =    342.500872235162
+ Nuclear repulsion energy =    104.576078078079
+             COSMO energy =      6.924077579298
+
+        Time for solution =      1.0s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0561
+    2  -25.8049
+    3  -11.0999
+    4  -10.4618
+    5   -7.9265
+    6   -7.9205
+    7   -7.9204
+    8   -1.2552
+    9   -1.2092
+   10   -0.8805
+   11   -0.6697
+   12   -0.6643
+   13   -0.5187
+   14   -0.4190
+   15   -0.4104
+   16   -0.3477
+   17   -0.3465
+   18   -0.3049
+   19    0.3062
+   20    0.3408
+   21    0.3782
+   22    0.5488
+   23    0.7684
+   24    0.8182
+   25    0.8307
+   26    0.8435
+   27    0.9280
+   28    0.9936
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.255158D+00
+              MO Center=  8.0D-02,  2.0D+00,  7.2D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.743256  2 F  s                 10     -0.228998  2 F  s          
+    11      0.207907  2 F  s                  6      0.152867  1 C  s          
+    30      0.150393  6 Cl s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.209174D+00
+              MO Center=  5.7D-02,  1.9D-01,  1.8D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.453908  1 C  s                 30      0.416587  6 Cl s          
+    26     -0.329860  6 Cl s                 15     -0.317113  2 F  s          
+    34      0.231865  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.805306D-01
+              MO Center= -3.3D-03,  4.4D-03,  3.6D-02, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.567844  1 C  s                 34     -0.493253  6 Cl s          
+    30     -0.386656  6 Cl s                 26      0.310481  6 Cl s          
+     1     -0.165030  1 C  s                  2      0.155994  1 C  s          
+    19      0.152305  3 H  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.696826D-01
+              MO Center= -3.2D-01,  3.7D-01, -1.9D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.341219  1 C  px                 7      0.264734  1 C  px         
+    23     -0.239021  5 H  s                 31      0.212273  6 Cl px         
+     4      0.156603  1 C  py         
+
+ Vector   12  Occ=2.000000D+00  E=-6.642941D-01
+              MO Center= -8.6D-03,  4.3D-01, -3.6D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.332586  1 C  pz                 9      0.270483  1 C  pz         
+    33      0.218198  6 Cl pz                21     -0.216178  4 H  s          
+    19      0.175812  3 H  s                  4      0.157539  1 C  py         
+
+ Vector   13  Occ=2.000000D+00  E=-5.187123D-01
+              MO Center=  7.9D-02, -2.0D-01,  7.4D-02, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.437382  6 Cl py                34     -0.268509  6 Cl s          
+     4     -0.242855  1 C  py                36      0.243062  6 Cl py         
+    28     -0.202247  6 Cl py                 8     -0.197268  1 C  py         
+    33     -0.184102  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.190204D-01
+              MO Center=  2.3D-01, -2.5D-01,  3.3D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.446099  6 Cl pz                37      0.415359  6 Cl pz         
+    32      0.253494  6 Cl py                36      0.250023  6 Cl py         
+    29     -0.205091  6 Cl pz                31      0.189118  6 Cl px         
+    35      0.174774  6 Cl px                17      0.162128  2 F  py         
+
+ Vector   15  Occ=2.000000D+00  E=-4.104044D-01
+              MO Center=  1.9D-01, -5.6D-01,  2.1D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.505777  6 Cl px                35      0.486387  6 Cl px         
+    33     -0.251669  6 Cl pz                37     -0.242398  6 Cl pz         
+    27     -0.232526  6 Cl px                 3     -0.156081  1 C  px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.477327D-01
+              MO Center=  9.5D-02,  2.4D+00,  8.5D-01, r^2= 5.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.499768  2 F  px                12      0.394111  2 F  px         
+    18     -0.363421  2 F  pz                14     -0.286529  2 F  pz         
+    17      0.172918  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.464975D-01
+              MO Center=  9.9D-02,  2.3D+00,  8.6D-01, r^2= 5.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.411979  2 F  pz                16      0.395194  2 F  px         
+    14      0.319629  2 F  pz                12      0.311741  2 F  px         
+    17     -0.278132  2 F  py                20      0.275825  3 H  s          
+    13     -0.231538  2 F  py                 6     -0.185793  1 C  s          
+
+ Vector   18  Occ=2.000000D+00  E=-3.049151D-01
+              MO Center=  7.9D-02,  1.8D+00,  6.6D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.475262  2 F  py                13      0.385984  2 F  py         
+     6      0.381512  1 C  s                 18      0.302462  2 F  pz         
+    20     -0.280257  3 H  s                 14      0.243915  2 F  pz         
+     9      0.209165  1 C  pz                36     -0.185295  6 Cl py         
+     4      0.177990  1 C  py                32     -0.172152  6 Cl py         
+
+ Vector   19  Occ=0.000000D+00  E= 3.061788D-01
+              MO Center= -8.6D-02, -8.0D-02, -2.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.597468  1 C  s                 34     -1.265422  6 Cl s          
+     8     -1.039181  1 C  py                36     -1.040899  6 Cl py         
+    24     -0.881809  5 H  s                 22     -0.852359  4 H  s          
+    37      0.620123  6 Cl pz                35      0.444948  6 Cl px         
+     4     -0.226143  1 C  py                 7      0.173402  1 C  px         
+
+ Vector   20  Occ=0.000000D+00  E= 3.408142D-01
+              MO Center= -7.9D-02,  3.4D-01, -6.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.415529  4 H  s                  9      1.027286  1 C  pz         
+     6     -0.828624  1 C  s                 24      0.829514  5 H  s          
+    36     -0.696088  6 Cl py                34     -0.649912  6 Cl s          
+     8     -0.582519  1 C  py                 7      0.372020  1 C  px         
+    35      0.280067  6 Cl px                30     -0.270322  6 Cl s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.781682D-01
+              MO Center= -7.2D-01,  3.1D-01, -6.0D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      2.190784  5 H  s                  7      1.579691  1 C  px         
+    22     -1.548106  4 H  s                  9     -0.880028  1 C  pz         
+     6     -0.523798  1 C  s                  3      0.234652  1 C  px         
+    20      0.184709  3 H  s                 37      0.156526  6 Cl pz         
+
+ Vector   22  Occ=0.000000D+00  E= 5.488437D-01
+              MO Center=  1.1D-01,  6.4D-01,  2.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      3.505422  3 H  s                  6     -2.293279  1 C  s          
+     9     -1.490662  1 C  pz                 8     -1.239394  1 C  py         
+     7     -0.857688  1 C  px                34      0.662992  6 Cl s          
+    30     -0.617697  6 Cl s                 24     -0.552588  5 H  s          
+    15     -0.524330  2 F  s                 22     -0.362331  4 H  s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.683607D-01
+              MO Center=  4.1D-01, -1.1D+00,  4.1D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.279149  6 Cl s                 30     -1.128011  6 Cl s          
+    32      0.817314  6 Cl py                36     -0.652927  6 Cl py         
+     8      0.541873  1 C  py                 6      0.454419  1 C  s          
+    20     -0.446070  3 H  s                 31     -0.312537  6 Cl px         
+    33     -0.305174  6 Cl pz                26      0.258042  6 Cl s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.181839D-01
+              MO Center=  1.2D-01, -7.7D-01, -9.8D-03, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      1.123727  6 Cl pz                34     -0.984446  6 Cl s          
+    33     -0.978049  6 Cl pz                30      0.691461  6 Cl s          
+    35      0.602368  6 Cl px                31     -0.478788  6 Cl px         
+    24      0.339921  5 H  s                 22      0.325063  4 H  s          
+    32     -0.283810  6 Cl py                29      0.273089  6 Cl pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.306604D-01
+              MO Center=  3.5D-01, -7.8D-01,  3.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35     -1.092499  6 Cl px                31      1.058642  6 Cl px         
+    37      0.644739  6 Cl pz                33     -0.578288  6 Cl pz         
+    24     -0.316043  5 H  s                 27     -0.300057  6 Cl px         
+    22      0.283450  4 H  s                 36     -0.223858  6 Cl py         
+    32      0.218226  6 Cl py                 9     -0.166314  1 C  pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.435422D-01
+              MO Center= -3.5D-01,  1.7D-01, -3.5D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.377967  6 Cl s                 20     -1.039577  3 H  s          
+    30     -0.998538  6 Cl s                  8      0.837156  1 C  py         
+     7      0.729802  1 C  px                 9      0.723953  1 C  pz         
+    36      0.723986  6 Cl py                35     -0.477462  6 Cl px         
+    23      0.437377  5 H  s                 32     -0.436209  6 Cl py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.279578D-01
+              MO Center=  2.9D-01,  5.6D-01,  2.6D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.878855  3 H  s                 34     -1.337744  6 Cl s          
+    36     -1.081832  6 Cl py                30      0.901770  6 Cl s          
+     7      0.559313  1 C  px                 6     -0.522984  1 C  s          
+    32      0.480727  6 Cl py                 4     -0.432875  1 C  py         
+    15     -0.414078  2 F  s                 19     -0.386971  3 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.936220D-01
+              MO Center= -2.2D-01,  6.9D-01, -9.5D-02, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     -1.373476  1 C  pz                 7      1.354690  1 C  px         
+    21     -0.590852  4 H  s                  5      0.585342  1 C  pz         
+    24      0.571570  5 H  s                 22     -0.471122  4 H  s          
+     3     -0.420408  1 C  px                23      0.407034  5 H  s          
+    20     -0.313820  3 H  s                 34      0.292672  6 Cl s          
+
+
+ center of mass
+ --------------
+ x =   0.22707307 y =   0.74269847 z =   0.62272249
+
+ moments of inertia (a.u.)
+ ------------------
+         485.778339276982          30.487293661303         -11.603004806698
+          30.487293661303          65.077319836622         -66.761260338292
+         -11.603004806698         -66.761260338292         451.998130602960
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.99   1.99  0.39  1.88  1.25  1.48
+    2 F    9     9.82   1.98  0.42  2.49  1.56  3.37
+    3 H    1     0.58   0.55  0.02
+    4 H    1     0.77   0.50  0.27
+    5 H    1     0.76   0.54  0.22
+    6 Cl  17    17.08   2.00  1.96  5.91  1.11  3.12  0.85  2.14
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.485980      0.000000      6.674045
+     1   0 1 0     -3.016496      0.000000     25.868257
+     1   0 0 1     -1.761891      0.000000     19.226295
+
+     2   2 0 0    -19.098221      0.000000     11.979018
+     2   1 1 0     -0.138189      0.000000     -9.840856
+     2   1 0 1     -0.945615      0.000000     10.200453
+     2   0 2 0    -37.976440      0.000000    228.803488
+     2   0 1 1     -5.736547      0.000000     45.307041
+     2   0 0 2    -21.738421      0.000000     39.404310
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.467597   1.037992  -0.664109    0.068516   0.132582   0.285269
+   2 F       0.183446   4.494595   1.641846   -0.008390  -0.058843  -0.038522
+   3 H       0.070164   2.022852   0.438198   -0.105285  -0.278406  -0.210574
+   4 H       0.522033   0.950979  -2.324232    0.010333  -0.033802   0.057599
+   5 H      -2.201601   0.646725  -0.391569    0.144830  -0.020923   0.028617
+   6 Cl      0.555177  -1.437153   0.630114   -0.110005   0.259391  -0.122389
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   2 energy=       -595.433081
+ string: running bead                     3
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.49724348    1.10877434   -0.71710091     2.000
+     2   -0.33065296    3.35831009    1.01292353     1.720
+     3    0.14646364    1.68341657    0.27344766     1.300
+     4    0.54345854    0.94471030   -2.25942754     1.300
+     5   -1.91780900    0.73803109    0.09585909     1.300
+     6    0.27124476   -0.70250908    0.33262407     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     16,     0 )       0
+    2 (     23,     0 )       0
+    3 (      1,     0 )       0
+    4 (     12,     0 )       0
+    5 (      9,     0 )       0
+    6 (     22,     0 )       0
+ number of -cosmo- surface points =       83
+ molecular surface =     79.019 angstrom**2
+ molecular volume  =     49.491 angstrom**3
+ G(cav/disp)       =      1.255 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     188.6s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     188.6s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -594.0595184760  7.81D-01  2.02D-01    188.6
+                 2     -594.0865281002  1.92D-01  6.49D-02    188.7
+                 3     -594.0878708709  1.83D-02  8.47D-03    188.8
+                 4     -594.0879936655  1.65D-03  4.59D-04    188.9
+                 5     -594.0879941628  2.43D-04  7.18D-05    189.2
+                 6     -594.0879941738  3.78D-05  1.19D-05    189.4
+                 7     -594.0879941735  5.89D-06  1.93D-06    189.6
+                 8     -594.0879941740  9.14D-07  3.10D-07    189.8
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -594.0879941740
+ (electrostatic) solvation energy =       594.0879941740 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -594.087994174020
+      One-electron energy =  -1122.936447099258
+      Two-electron energy =    378.564032799825
+ Nuclear repulsion energy =    142.787497967079
+             COSMO energy =      7.496922158334
+
+        Time for solution =      1.2s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0560
+    2  -25.8605
+    3  -11.0379
+    4  -10.4922
+    5   -7.9601
+    6   -7.9433
+    7   -7.9424
+    8   -1.5781
+    9   -1.3546
+   10   -0.8567
+   11   -0.8307
+   12   -0.7552
+   13   -0.5667
+   14   -0.4407
+   15   -0.4207
+   16   -0.3973
+   17   -0.3032
+   18   -0.1080
+   19    0.3278
+   20    0.3690
+   21    0.4393
+   22    0.5632
+   23    0.7103
+   24    0.7281
+   25    0.8419
+   26    0.8559
+   27    0.8839
+   28    1.2115
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    9  Occ=2.000000D+00  E=-1.354606D+00
+              MO Center= -1.3D-01,  1.0D+00,  2.5D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.647920  2 F  s                 30     -0.313344  6 Cl s          
+     6     -0.266898  1 C  s                 26      0.249208  6 Cl s          
+    10     -0.198647  2 F  s                 11      0.181274  2 F  s          
+     4      0.162048  1 C  py         
+
+ Vector   10  Occ=2.000000D+00  E=-8.566960D-01
+              MO Center= -8.6D-02,  6.1D-01,  1.5D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.419719  6 Cl s                 15      0.415756  2 F  s          
+     6     -0.303931  1 C  s                 19     -0.281557  3 H  s          
+    30      0.273214  6 Cl s                 26     -0.219011  6 Cl s          
+    32     -0.189498  6 Cl py                 4     -0.187366  1 C  py         
+     5     -0.172544  1 C  pz                13      0.165021  2 F  py         
+
+ Vector   11  Occ=2.000000D+00  E=-8.306595D-01
+              MO Center= -2.0D-01,  3.3D-01, -2.1D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.309254  1 C  px                31      0.280619  6 Cl px         
+    23     -0.235189  5 H  s                  7      0.200890  1 C  px         
+     5     -0.177761  1 C  pz                 9     -0.166461  1 C  pz         
+
+ Vector   12  Occ=2.000000D+00  E=-7.551881D-01
+              MO Center=  3.8D-02,  5.5D-02, -8.9D-02, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -0.605893  6 Cl s                  6      0.560338  1 C  s          
+    30     -0.282666  6 Cl s                 33     -0.275819  6 Cl pz         
+    26      0.228217  6 Cl s                 21      0.166568  4 H  s          
+     5     -0.159469  1 C  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-5.667463D-01
+              MO Center= -9.1D-02,  5.7D-01,  7.3D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.384567  6 Cl py                34     -0.379352  6 Cl s          
+    18      0.269837  2 F  pz                 4     -0.258420  1 C  py         
+    14      0.233670  2 F  pz                20      0.210736  3 H  s          
+    28     -0.185104  6 Cl py                 8     -0.182165  1 C  py         
+    17      0.156480  2 F  py         
+
+ Vector   14  Occ=2.000000D+00  E=-4.406812D-01
+              MO Center= -1.2D-01,  1.4D+00,  4.6D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.496089  2 F  px                12      0.415256  2 F  px         
+    20      0.356115  3 H  s                 31     -0.248310  6 Cl px         
+    18     -0.242383  2 F  pz                35     -0.218433  6 Cl px         
+     6     -0.198904  1 C  s                  9     -0.188655  1 C  pz         
+    14     -0.189570  2 F  pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.206884D-01
+              MO Center= -1.6D-01,  1.5D+00,  3.9D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.458119  3 H  s                 17     -0.398950  2 F  py         
+    18      0.361285  2 F  pz                13     -0.312616  2 F  py         
+    14      0.308115  2 F  pz                 6     -0.305062  1 C  s          
+    16      0.201749  2 F  px                 8     -0.191898  1 C  py         
+    32     -0.186479  6 Cl py                12      0.176369  2 F  px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.972913D-01
+              MO Center=  2.4D-02,  2.7D-01,  1.6D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.476674  6 Cl pz                37      0.421340  6 Cl pz         
+    17      0.255104  2 F  py                22      0.218271  4 H  s          
+    29     -0.215010  6 Cl pz                 9     -0.204068  1 C  pz         
+    13      0.195311  2 F  py                36      0.186359  6 Cl py         
+    21      0.157259  4 H  s                 24      0.151780  5 H  s          
+
+ Vector   17  Occ=2.000000D+00  E=-3.031525D-01
+              MO Center= -6.8D-02,  9.9D-02,  1.0D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.592150  6 Cl px                31      0.465987  6 Cl px         
+    24      0.312578  5 H  s                  7     -0.276890  1 C  px         
+     3     -0.268683  1 C  px                20      0.250499  3 H  s          
+    16      0.237794  2 F  px                23      0.211960  5 H  s          
+    27     -0.208483  6 Cl px                37     -0.195805  6 Cl pz         
+
+ Vector   18  Occ=2.000000D+00  E=-1.079751D-01
+              MO Center= -9.3D-02,  7.9D-01,  1.7D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.626967  6 Cl py                 6     -0.438318  1 C  s          
+    34      0.433355  6 Cl s                 17     -0.411178  2 F  py         
+    15      0.390742  2 F  s                 18     -0.381503  2 F  pz         
+     9     -0.339334  1 C  pz                 4     -0.328472  1 C  py         
+     7     -0.326773  1 C  px                24     -0.327690  5 H  s          
+
+ Vector   19  Occ=0.000000D+00  E= 3.278314D-01
+              MO Center= -2.3D-03,  2.5D-01, -6.3D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.915078  1 C  s                 22     -1.419953  4 H  s          
+    34     -1.185661  6 Cl s                 24     -0.980011  5 H  s          
+    36     -0.688667  6 Cl py                37      0.628904  6 Cl pz         
+     8     -0.566213  1 C  py                 9     -0.435488  1 C  pz         
+    35      0.263845  6 Cl px                30      0.185981  6 Cl s          
+
+ Vector   20  Occ=0.000000D+00  E= 3.690402D-01
+              MO Center= -5.4D-01,  2.1D-01, -4.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      2.372949  5 H  s                 22     -1.998232  4 H  s          
+     9     -1.736857  1 C  pz                 6     -1.639828  1 C  s          
+     7      1.298832  1 C  px                34      0.874222  6 Cl s          
+    36      0.609053  6 Cl py                 8      0.370315  1 C  py         
+    20      0.366052  3 H  s                 35     -0.325503  6 Cl px         
+
+ Vector   21  Occ=0.000000D+00  E= 4.393461D-01
+              MO Center= -9.8D-02, -5.7D-02,  6.8D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -3.239261  6 Cl s                  6      3.161628  1 C  s          
+    36     -1.816571  6 Cl py                24      1.526594  5 H  s          
+     7      1.484601  1 C  px                20     -1.329929  3 H  s          
+    37      1.254405  6 Cl pz                 8     -1.124809  1 C  py         
+    35      0.905738  6 Cl px                 9      0.898409  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 5.631688D-01
+              MO Center=  1.2D-01,  1.7D-01,  4.7D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      5.267876  3 H  s                  6     -2.585392  1 C  s          
+     8     -1.583203  1 C  py                34     -1.567032  6 Cl s          
+    36     -1.423648  6 Cl py                 9     -1.277083  1 C  pz         
+     7     -0.838211  1 C  px                15     -0.616081  2 F  s          
+    37      0.387211  6 Cl pz                35      0.363083  6 Cl px         
+
+ Vector   23  Occ=0.000000D+00  E= 7.102565D-01
+              MO Center= -3.5D-01,  7.5D-01, -6.2D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.381787  1 C  s                  8     -1.255447  1 C  py         
+    30     -0.986518  6 Cl s                 24     -0.776586  5 H  s          
+    22     -0.653213  4 H  s                  9      0.475607  1 C  pz         
+    33      0.470128  6 Cl pz                20     -0.418607  3 H  s          
+    36      0.382830  6 Cl py                32     -0.359313  6 Cl py         
+
+ Vector   24  Occ=0.000000D+00  E= 7.281265D-01
+              MO Center=  3.7D-02,  4.0D-01, -1.6D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.071199  3 H  s                 31     -0.567178  6 Cl px         
+     7      0.497069  1 C  px                15     -0.491980  2 F  s          
+    35      0.395073  6 Cl px                22     -0.386127  4 H  s          
+    32     -0.384432  6 Cl py                19     -0.377573  3 H  s          
+     9      0.339962  1 C  pz                33     -0.311183  6 Cl pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.419326D-01
+              MO Center=  1.3D-01, -3.5D-01,  2.0D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      1.154705  6 Cl pz                33     -0.910649  6 Cl pz         
+    35     -0.757994  6 Cl px                24     -0.739335  5 H  s          
+    22      0.657623  4 H  s                 31      0.595186  6 Cl px         
+    36      0.580123  6 Cl py                32     -0.428034  6 Cl py         
+     8     -0.370088  1 C  py                29      0.256057  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.558774D-01
+              MO Center= -1.6D-01, -3.3D-01,  2.7D-03, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.185426  6 Cl px                24      0.932458  5 H  s          
+    31     -0.738836  6 Cl px                 8     -0.720098  1 C  py         
+    34     -0.711964  6 Cl s                 36      0.675412  6 Cl py         
+    32     -0.645499  6 Cl py                 9     -0.579980  1 C  pz         
+    37      0.411381  6 Cl pz                30      0.383672  6 Cl s          
+
+ Vector   27  Occ=0.000000D+00  E= 8.838910D-01
+              MO Center=  4.2D-01, -7.3D-02,  3.3D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      4.473173  6 Cl s                 20     -3.757107  3 H  s          
+    30     -1.646575  6 Cl s                  8      1.505795  1 C  py         
+    36      1.350394  6 Cl py                15      0.567829  2 F  s          
+    32      0.451946  6 Cl py                24     -0.446174  5 H  s          
+     6      0.404235  1 C  s                 31     -0.406027  6 Cl px         
+
+ Vector   28  Occ=0.000000D+00  E= 1.211473D+00
+              MO Center= -1.8D-01,  7.7D-01, -2.3D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      2.535854  1 C  px                 9     -2.528404  1 C  pz         
+    24      2.050091  5 H  s                 22     -1.740140  4 H  s          
+    20     -0.772947  3 H  s                  5      0.629295  1 C  pz         
+     3     -0.608461  1 C  px                15      0.586042  2 F  s          
+    21     -0.458058  4 H  s                 33      0.339540  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =  -0.05799587 y =   0.81075208 z =   0.29518875
+
+ moments of inertia (a.u.)
+ ------------------
+         233.984886855779          31.792441074118          -0.869476432129
+          31.792441074118          40.161237204316         -28.787438033555
+          -0.869476432129         -28.787438033555         216.645489930229
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.77   1.99  0.44  2.41  0.86  1.06
+    2 F    9     9.66   1.99  0.43  2.52  1.55  3.16
+    3 H    1     0.76   0.69  0.07
+    4 H    1     0.80   0.50  0.30
+    5 H    1     0.94   0.60  0.34
+    6 Cl  17    17.07   2.00  1.96  5.91  1.12  3.24  0.94  1.89
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0      0.073415      0.000000     -2.576063
+     1   0 1 0     -1.736261      0.000000     28.300940
+     1   0 0 1     -0.858459      0.000000      8.578195
+
+     2   2 0 0    -19.569562      0.000000      7.713032
+     2   1 1 0      1.518055      0.000000    -17.196716
+     2   1 0 1     -0.754463      0.000000     -0.712804
+     2   0 2 0    -29.214289      0.000000    121.541385
+     2   0 1 1     -1.672181      0.000000     20.268938
+     2   0 0 2    -20.438238      0.000000     19.389364
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.497243   1.108774  -0.717101    0.695206  -0.265377   1.445780
+   2 F      -0.330653   3.358310   1.012924    0.032727  -0.629257  -0.412406
+   3 H       0.146464   1.683417   0.273448   -0.447292  -0.460923  -0.438034
+   4 H       0.543459   0.944710  -2.259428    0.026746  -0.097795   0.130269
+   5 H      -1.917809   0.738031   0.095859    0.342837  -0.113187   0.026268
+   6 Cl      0.271245  -0.702509   0.332624   -0.650224   1.566538  -0.751877
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   3 energy=       -594.087994
+ string: running bead                     4
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.50187542    1.10822557   -0.72205289     2.000
+     2   -0.28728309    2.80133163    1.02379844     1.720
+     3    0.13333338    1.68449727    0.18418591     1.300
+     4    0.66210239    0.96424517   -2.13098594     1.300
+     5   -1.67694382    0.81559611    0.52014016     1.300
+     6    0.14535407   -0.30817806    0.30769824     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     17,     0 )       0
+    2 (     19,     0 )       0
+    3 (      0,     0 )       0
+    4 (     11,     0 )       0
+    5 (      8,     0 )       0
+    6 (     21,     0 )       0
+ number of -cosmo- surface points =       76
+ molecular surface =     74.111 angstrom**2
+ molecular volume  =     46.783 angstrom**3
+ G(cav/disp)       =      1.231 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     190.0s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     190.0s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -592.0817650727  2.04D+00  5.45D-01    190.0
+                 2     -592.2358975334  7.07D-01  2.86D-01    190.1
+                 3     -592.2583682545  2.68D-01  5.70D-02    190.2
+                 4     -592.2801170663  4.94D-01  1.14D-01    190.4
+                 5     -592.2996722127  1.75D-01  5.28D-02    190.5
+                 6     -592.3071153135  5.75D-02  3.07D-02    190.7
+                 7     -592.3087350279  2.81D-02  1.21D-02    190.9
+                 8     -592.3090396283  1.16D-02  4.16D-03    191.0
+                 9     -592.3090869758  4.53D-03  1.68D-03    191.3
+                10     -592.3090941047  1.79D-03  7.75D-04    191.5
+                11     -592.3090952498  7.29D-04  3.46D-04    191.8
+                12     -592.3090954448  3.02D-04  1.51D-04    192.2
+                13     -592.3090954783  1.26D-04  6.52D-05    192.6
+                14     -592.3090954862  5.32D-05  2.79D-05    192.9
+                15     -592.3090954845  2.25D-05  1.19D-05    193.2
+                16     -592.3090954855  9.51D-06  5.06D-06    193.4
+                17     -592.3090954856  4.02D-06  2.15D-06    193.6
+                18     -592.3090954859  1.71D-06  9.31D-07    193.7
+                19     -592.3090954986  7.27D-07  3.94D-07    193.9
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -592.3090954986
+ (electrostatic) solvation energy =       592.3090954986 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -592.309095498619
+      One-electron energy =  -1173.498360755559
+      Two-electron energy =    401.712325379086
+ Nuclear repulsion energy =    171.663699282237
+             COSMO energy =      7.813240595617
+
+        Time for solution =      3.9s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.1031
+    2  -26.1007
+    3  -11.2043
+    4  -10.5852
+    5   -8.0581
+    6   -8.0215
+    7   -8.0197
+    8   -2.0652
+    9   -1.4835
+   10   -1.0713
+   11   -0.9939
+   12   -0.8236
+   13   -0.6653
+   14   -0.6375
+   15   -0.5313
+   16   -0.4162
+   17   -0.2262
+   18   -0.0301
+   19    0.3095
+   20    0.3642
+   21    0.4471
+   22    0.5345
+   23    0.6287
+   24    0.6939
+   25    0.8642
+   26    0.8780
+   27    0.9098
+   28    1.1496
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    9  Occ=2.000000D+00  E=-1.483523D+00
+              MO Center= -1.3D-01,  6.4D-01,  1.0D-01, r^2= 9.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.573087  2 F  s                 30     -0.380281  6 Cl s          
+    26      0.338574  6 Cl s                  6     -0.290290  1 C  s          
+     4      0.211937  1 C  py                10     -0.166268  2 F  s          
+     2     -0.158745  1 C  s                 11      0.155218  2 F  s          
+
+ Vector   10  Occ=2.000000D+00  E=-1.071293D+00
+              MO Center= -3.0D-01,  6.3D-01,  8.8D-02, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.315652  1 C  px                15     -0.309922  2 F  s          
+    19      0.278954  3 H  s                 31      0.279371  6 Cl px         
+    23     -0.226979  5 H  s                  6      0.211162  1 C  s          
+    34     -0.152504  6 Cl s          
+
+ Vector   11  Occ=2.000000D+00  E=-9.939233D-01
+              MO Center= -3.9D-02,  8.3D-01,  4.8D-02, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.435690  2 F  s                  5     -0.242273  1 C  pz         
+    19     -0.224576  3 H  s                 13      0.216895  2 F  py         
+    33     -0.214861  6 Cl pz                17      0.197718  2 F  py         
+     4     -0.183839  1 C  py                30      0.169648  6 Cl s          
+    34      0.157147  6 Cl s                 26     -0.150221  6 Cl s          
+
+ Vector   12  Occ=2.000000D+00  E=-8.236285D-01
+              MO Center= -4.2D-02,  7.6D-01,  2.5D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.749071  1 C  s                 34     -0.626871  6 Cl s          
+    18     -0.256783  2 F  pz                30     -0.253396  6 Cl s          
+    14     -0.244794  2 F  pz                33     -0.213184  6 Cl pz         
+    16     -0.188956  2 F  px                20     -0.189024  3 H  s          
+    12     -0.187876  2 F  px                26      0.178062  6 Cl s          
+
+ Vector   13  Occ=2.000000D+00  E=-6.653004D-01
+              MO Center=  6.1D-02,  2.5D-01,  3.8D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.729600  6 Cl s                 18     -0.319543  2 F  pz         
+    14     -0.287954  2 F  pz                32     -0.278364  6 Cl py         
+    30      0.248757  6 Cl s                  4      0.214917  1 C  py         
+    33      0.210148  6 Cl pz                 6     -0.204086  1 C  s          
+    26     -0.192668  6 Cl s                  8      0.185159  1 C  py         
+
+ Vector   14  Occ=2.000000D+00  E=-6.375404D-01
+              MO Center= -7.4D-02,  1.2D+00,  3.9D-01, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.458737  2 F  px                12      0.414052  2 F  px         
+    20      0.378838  3 H  s                 31     -0.260730  6 Cl px         
+    17      0.255185  2 F  py                13      0.209520  2 F  py         
+    34     -0.202759  6 Cl s                 18     -0.170718  2 F  pz         
+    14     -0.151263  2 F  pz         
+
+ Vector   15  Occ=2.000000D+00  E=-5.313347D-01
+              MO Center= -1.9D-01,  7.8D-01, -7.6D-02, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.376614  2 F  py                32      0.346602  6 Cl py         
+     5      0.319018  1 C  pz                13      0.313001  2 F  py         
+    16     -0.216081  2 F  px                 9      0.193120  1 C  pz         
+    12     -0.193818  2 F  px                 3      0.187417  1 C  px         
+    34     -0.174919  6 Cl s                 28     -0.173688  6 Cl py         
+
+ Vector   16  Occ=2.000000D+00  E=-4.161516D-01
+              MO Center= -2.2D-02,  3.1D-01, -7.2D-02, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.450168  6 Cl pz                37      0.373273  6 Cl pz         
+    15     -0.276058  2 F  s                 17      0.266065  2 F  py         
+     6      0.259924  1 C  s                 32      0.258177  6 Cl py         
+    22      0.230499  4 H  s                 13      0.208477  2 F  py         
+    29     -0.202371  6 Cl pz                24      0.199081  5 H  s          
+
+ Vector   17  Occ=2.000000D+00  E=-2.262145D-01
+              MO Center= -9.7D-02,  7.3D-02,  6.2D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.765514  6 Cl px                 7     -0.563526  1 C  px         
+    31      0.453122  6 Cl px                 3     -0.367404  1 C  px         
+    37     -0.282826  6 Cl pz                24      0.264300  5 H  s          
+    20      0.245606  3 H  s                 27     -0.191967  6 Cl px         
+    36      0.174913  6 Cl py                23      0.167136  5 H  s          
+
+ Vector   18  Occ=2.000000D+00  E=-3.009256D-02
+              MO Center= -2.8D-01,  4.2D-01,  3.7D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.196720  5 H  s                 34     -0.777052  6 Cl s          
+    36     -0.771190  6 Cl py                15     -0.502925  2 F  s          
+     7      0.495950  1 C  px                37     -0.493469  6 Cl pz         
+     9      0.463058  1 C  pz                 8      0.414251  1 C  py         
+    18      0.373113  2 F  pz                 4      0.349428  1 C  py         
+
+ Vector   19  Occ=0.000000D+00  E= 3.095383D-01
+              MO Center=  3.8D-01,  5.1D-01, -9.9D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.951312  1 C  s                 22     -1.902575  4 H  s          
+    34     -0.931402  6 Cl s                  9     -0.832839  1 C  pz         
+    36     -0.606519  6 Cl py                20      0.516017  3 H  s          
+     7      0.489713  1 C  px                37      0.345015  6 Cl pz         
+    24      0.319273  5 H  s                 18      0.288321  2 F  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 3.641654D-01
+              MO Center= -7.4D-01,  3.7D-01,  2.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      2.490032  5 H  s                  6     -1.536741  1 C  s          
+    22     -1.418296  4 H  s                  9     -1.270722  1 C  pz         
+     7      1.126465  1 C  px                34      0.859265  6 Cl s          
+    36      0.825310  6 Cl py                20     -0.528772  3 H  s          
+    18     -0.331850  2 F  pz                37     -0.291691  6 Cl pz         
+
+ Vector   21  Occ=0.000000D+00  E= 4.470570D-01
+              MO Center=  1.1D-01, -1.8D-01,  1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      5.813698  1 C  s                 34     -5.423680  6 Cl s          
+    36     -2.241950  6 Cl py                37      1.897067  6 Cl pz         
+    20     -1.500380  3 H  s                 35      1.495583  6 Cl px         
+     8     -1.455694  1 C  py                24      1.272730  5 H  s          
+     7      1.230022  1 C  px                 9      1.144206  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 5.345176D-01
+              MO Center= -4.5D-02,  1.7D-01, -1.1D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      6.137556  3 H  s                 34     -3.064741  6 Cl s          
+     6     -2.993951  1 C  s                 36     -1.927323  6 Cl py         
+     8     -1.582416  1 C  py                 9     -1.484738  1 C  pz         
+    24      0.992212  5 H  s                  7     -0.867295  1 C  px         
+    37      0.743260  6 Cl pz                15     -0.592287  2 F  s          
+
+ Vector   23  Occ=0.000000D+00  E= 6.287248D-01
+              MO Center=  1.6D-01,  7.6D-01, -1.1D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      3.119301  3 H  s                 34     -1.859468  6 Cl s          
+    15     -0.872446  2 F  s                 36     -0.624126  6 Cl py         
+     8     -0.572044  1 C  py                24     -0.476794  5 H  s          
+    22     -0.420070  4 H  s                 31     -0.420904  6 Cl px         
+     6      0.399944  1 C  s                  7      0.392829  1 C  px         
+
+ Vector   24  Occ=0.000000D+00  E= 6.938874D-01
+              MO Center= -4.0D-01,  7.5D-01, -6.8D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8     -2.097190  1 C  py                34     -2.032552  6 Cl s          
+     6      1.910385  1 C  s                 20      1.722968  3 H  s          
+    30     -0.945389  6 Cl s                 36     -0.723785  6 Cl py         
+    24     -0.665759  5 H  s                  9      0.590774  1 C  pz         
+    22     -0.555110  4 H  s                 33      0.519428  6 Cl pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.641807D-01
+              MO Center=  3.1D-01, -1.4D-01, -1.3D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      2.292626  6 Cl s                 37     -1.433602  6 Cl pz         
+    22     -1.374661  4 H  s                  8      1.294234  1 C  py         
+    20     -1.269023  3 H  s                  6     -1.218097  1 C  s          
+    24      1.214405  5 H  s                  9     -0.862865  1 C  pz         
+    31     -0.841836  6 Cl px                35      0.828626  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.780471D-01
+              MO Center=  2.7D-01,  8.7D-02,  2.0D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      2.787912  6 Cl s                 36      1.824662  6 Cl py         
+    20     -1.740638  3 H  s                  6     -1.248899  1 C  s          
+     9     -0.968598  1 C  pz                31     -0.771061  6 Cl px         
+    35      0.693659  6 Cl px                32     -0.498828  6 Cl py         
+    30     -0.495717  6 Cl s                  7     -0.424366  1 C  px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.098391D-01
+              MO Center= -2.8D-01, -1.1D-01,  3.7D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      6.663257  6 Cl s                 20     -4.075138  3 H  s          
+     8      2.068437  1 C  py                36      1.680856  6 Cl py         
+    30     -1.655519  6 Cl s                 24     -1.559157  5 H  s          
+    35     -1.291754  6 Cl px                 6     -0.612771  1 C  s          
+    32      0.602042  6 Cl py                33     -0.558286  6 Cl pz         
+
+ Vector   28  Occ=0.000000D+00  E= 1.149573D+00
+              MO Center= -3.7D-01,  6.9D-01, -6.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      3.938386  1 C  pz                24     -2.871876  5 H  s          
+    22      2.732728  4 H  s                  7     -2.584379  1 C  px         
+     6      1.522403  1 C  s                 15     -0.802954  2 F  s          
+    30     -0.665515  6 Cl s                  3      0.646633  1 C  px         
+     5     -0.645194  1 C  pz                20     -0.601871  3 H  s          
+
+
+ center of mass
+ --------------
+ x =  -0.10560790 y =   0.85858411 z =   0.29145842
+
+ moments of inertia (a.u.)
+ ------------------
+         149.261169346195          17.783178014012          -0.172010325288
+          17.783178014012          36.357147294648         -22.974084208728
+          -0.172010325288         -22.974084208728         128.611516358957
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.46   2.00  0.46  2.76  0.59  0.66
+    2 F    9     9.25   1.99  0.45  2.58  1.51  2.71
+    3 H    1     0.86   0.83  0.03
+    4 H    1     0.81   0.47  0.34
+    5 H    1     1.45   0.66  0.79
+    6 Cl  17    17.16   2.00  1.96  5.92  1.14  3.23  1.09  1.83
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0      0.660428      0.000000     -4.007289
+     1   0 1 0     -0.404956      0.000000     30.086650
+     1   0 0 1     -0.417415      0.000000      8.686079
+
+     2   2 0 0    -22.337490      0.000000      5.881528
+     2   1 1 0      1.754703      0.000000    -11.846318
+     2   1 0 1     -0.464594      0.000000     -1.971087
+     2   0 2 0    -23.707398      0.000000     84.043163
+     2   0 1 1     -0.295569      0.000000     18.078458
+     2   0 0 2    -21.017799      0.000000     19.016732
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.501875   1.108226  -0.722053    1.633113  -1.536981   3.019315
+   2 F      -0.287283   2.801332   1.023798    0.062707  -1.301569  -0.829665
+   3 H       0.133333   1.684497   0.184186   -0.746358  -0.538544  -0.401225
+   4 H       0.662102   0.964245  -2.130986    0.003001  -0.147465   0.161222
+   5 H      -1.676944   0.815596   0.520140    0.561768  -0.087738  -0.038122
+   6 Cl      0.145354  -0.308178   0.307698   -1.514231   3.612298  -1.911526
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   4 energy=       -592.309095
+ string: running bead                     5
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.48858845    0.92901663   -0.73364591     2.000
+     2    0.73979414    3.78822981    1.81557316     1.720
+     3   -0.19787040    2.21739710    0.02528912     1.300
+     4    0.66199115    0.96435968   -2.13098449     1.300
+     5   -1.72116157    0.83212357    0.46465978     1.300
+     6    0.54119149   -0.73517774    0.74197278     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     20,     0 )       0
+    2 (     23,     0 )       0
+    3 (      1,     0 )       0
+    4 (     11,     0 )       0
+    5 (      9,     0 )       0
+    6 (     23,     0 )       0
+ number of -cosmo- surface points =       87
+ molecular surface =     85.892 angstrom**2
+ molecular volume  =     53.610 angstrom**3
+ G(cav/disp)       =      1.289 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     194.1s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     194.1s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -594.2974969497  4.19D+00  1.10D+00    194.1
+                 2     -594.8918178424  1.68D+00  8.17D-01    194.2
+                 3     -594.9470705742  7.40D-01  4.33D-01    194.3
+                 4     -594.9557407474  3.03D-01  1.59D-01    194.4
+                 5     -594.9569994660  2.85D-02  8.82D-03    194.4
+                 6     -594.9571168909  1.13D-03  3.54D-04    194.6
+                 7     -594.9571171121  1.27D-04  5.99D-05    194.8
+                 8     -594.9571171114  1.92D-05  9.65D-06    195.0
+                 9     -594.9571171155  2.95D-06  1.50D-06    195.1
+                10     -594.9571171097  4.72D-07  2.36D-07    195.2
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -594.9571171097
+ (electrostatic) solvation energy =       594.9571171097 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -594.957117109712
+      One-electron energy =  -1087.494908405263
+      Two-electron energy =    361.251414537568
+ Nuclear repulsion energy =    124.044416422888
+             COSMO energy =      7.241960335095
+
+        Time for solution =      1.2s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0473
+    2  -25.8255
+    3  -11.0607
+    4  -10.4705
+    5   -7.9369
+    6   -7.9261
+    7   -7.9246
+    8   -1.3948
+    9   -1.2673
+   10   -0.8785
+   11   -0.7932
+   12   -0.6661
+   13   -0.5431
+   14   -0.4071
+   15   -0.3700
+   16   -0.3597
+   17   -0.3537
+   18   -0.2710
+   19    0.2929
+   20    0.3865
+   21    0.3963
+   22    0.6122
+   23    0.6911
+   24    0.8072
+   25    0.8292
+   26    0.8563
+   27    0.9217
+   28    1.2488
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.394789D+00
+              MO Center= -1.5D-02,  2.7D-01,  1.2D-01, r^2= 9.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.403732  1 C  s                 30      0.400541  6 Cl s          
+    26     -0.314040  6 Cl s                 15      0.195368  2 F  s          
+     1     -0.165806  1 C  s                  2      0.163796  1 C  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.267258D+00
+              MO Center=  3.5D-01,  1.8D+00,  8.6D-01, r^2= 8.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.775459  2 F  s                 10     -0.241084  2 F  s          
+    11      0.220797  2 F  s                  6     -0.170935  1 C  s          
+    30     -0.155899  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.785361D-01
+              MO Center= -1.1D-02,  2.5D-01,  1.3D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.525464  6 Cl s                  6     -0.471264  1 C  s          
+    30      0.385539  6 Cl s                 26     -0.302778  6 Cl s          
+     4     -0.197608  1 C  py                19     -0.194510  3 H  s          
+    23     -0.151988  5 H  s          
+
+ Vector   11  Occ=2.000000D+00  E=-7.931525D-01
+              MO Center= -2.1D-02,  3.3D-01, -3.7D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.266612  1 C  s                  3      0.264377  1 C  px         
+     7      0.250037  1 C  px                 5     -0.222801  1 C  pz         
+    21      0.212632  4 H  s                  9     -0.194057  1 C  pz         
+    31      0.187333  6 Cl px                33     -0.179906  6 Cl pz         
+    23     -0.168669  5 H  s                 34     -0.165338  6 Cl s          
+
+ Vector   12  Occ=2.000000D+00  E=-6.660628D-01
+              MO Center=  1.2D-01,  2.2D-01,  1.9D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.352930  6 Cl s                  4      0.295701  1 C  py         
+    33      0.280436  6 Cl pz                31      0.269425  6 Cl px         
+     8      0.240209  1 C  py                19      0.156647  3 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-5.431136D-01
+              MO Center= -4.6D-02, -3.2D-02, -3.8D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.445481  6 Cl py                34     -0.327342  6 Cl s          
+     5      0.235104  1 C  pz                 9      0.223950  1 C  pz         
+    36      0.223237  6 Cl py                28     -0.209990  6 Cl py         
+    33     -0.188022  6 Cl pz                 3      0.186938  1 C  px         
+     4     -0.172548  1 C  py                 7      0.153559  1 C  px         
+
+ Vector   14  Occ=2.000000D+00  E=-4.070660D-01
+              MO Center=  2.9D-01,  8.6D-01,  5.1D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.347217  2 F  pz                33      0.337978  6 Cl pz         
+    37      0.308889  6 Cl pz                14      0.294013  2 F  pz         
+    20     -0.284553  3 H  s                 36      0.261442  6 Cl py         
+    32      0.189179  6 Cl py                16      0.187292  2 F  px         
+    12      0.158264  2 F  px                22      0.157577  4 H  s          
+
+ Vector   15  Occ=2.000000D+00  E=-3.700202D-01
+              MO Center=  3.8D-01,  1.9D+00,  9.3D-01, r^2= 7.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.526015  2 F  px                12      0.415850  2 F  px         
+    18     -0.339172  2 F  pz                14     -0.268585  2 F  pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.597415D-01
+              MO Center=  2.6D-01,  9.5D-01,  6.3D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.420830  2 F  py                35      0.412267  6 Cl px         
+    31      0.375965  6 Cl px                13      0.335524  2 F  py         
+     6      0.204779  1 C  s                 27     -0.170114  6 Cl px         
+     7     -0.151578  1 C  px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.537364D-01
+              MO Center=  3.1D-01,  1.1D+00,  6.6D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.445552  2 F  py                13      0.348294  2 F  py         
+    37      0.263234  6 Cl pz                35     -0.248626  6 Cl px         
+    33      0.246482  6 Cl pz                31     -0.227887  6 Cl px         
+    16     -0.219489  2 F  px                 7      0.179642  1 C  px         
+    12     -0.175330  2 F  px                32      0.167024  6 Cl py         
+
+ Vector   18  Occ=2.000000D+00  E=-2.709512D-01
+              MO Center=  9.1D-02,  6.6D-01,  3.1D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.350770  1 C  s                  8      0.346148  1 C  py         
+    18      0.338315  2 F  pz                36     -0.316470  6 Cl py         
+    35     -0.312816  6 Cl px                14      0.266147  2 F  pz         
+     7      0.261667  1 C  px                 9      0.249151  1 C  pz         
+    24     -0.247386  5 H  s                 32     -0.241811  6 Cl py         
+
+ Vector   19  Occ=0.000000D+00  E= 2.928668D-01
+              MO Center= -2.4D-01,  4.0D-01, -4.7D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.978524  1 C  s                 24     -1.338022  5 H  s          
+    22     -1.245152  4 H  s                 37      0.348324  6 Cl pz         
+     9     -0.345266  1 C  pz                20      0.309053  3 H  s          
+     8     -0.270805  1 C  py                 7     -0.264021  1 C  px         
+    34     -0.224094  6 Cl s                 30      0.187340  6 Cl s          
+
+ Vector   20  Occ=0.000000D+00  E= 3.864698D-01
+              MO Center= -3.5D-01,  3.3D-01, -2.1D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24     -2.398024  5 H  s                 22      2.272171  4 H  s          
+     9      2.035525  1 C  pz                 6      1.322949  1 C  s          
+     7     -1.206168  1 C  px                34     -0.933863  6 Cl s          
+    36     -0.560265  6 Cl py                37      0.441145  6 Cl pz         
+    35      0.405649  6 Cl px                 8     -0.392043  1 C  py         
+
+ Vector   21  Occ=0.000000D+00  E= 3.963491D-01
+              MO Center=  1.7D-01, -1.1D-01,  7.7D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.977304  1 C  s                 34     -2.676318  6 Cl s          
+     7      1.477689  1 C  px                36     -1.484847  6 Cl py         
+    37      1.327273  6 Cl pz                24      1.221445  5 H  s          
+    35      0.896873  6 Cl px                 8     -0.836288  1 C  py         
+    22     -0.815922  4 H  s                 20     -0.644369  3 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 6.121916D-01
+              MO Center= -2.8D-02,  6.6D-01,  5.9D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      3.950357  3 H  s                  6     -2.289025  1 C  s          
+     8     -2.002174  1 C  py                 9     -0.785508  1 C  pz         
+    37      0.700940  6 Cl pz                15     -0.669728  2 F  s          
+    34     -0.529892  6 Cl s                 36     -0.484130  6 Cl py         
+    35      0.432703  6 Cl px                30     -0.401395  6 Cl s          
+
+ Vector   23  Occ=0.000000D+00  E= 6.911222D-01
+              MO Center= -2.7D-01,  4.2D-01, -4.1D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.104085  6 Cl s                 34     -0.991050  6 Cl s          
+     8      0.877660  1 C  py                24      0.692237  5 H  s          
+    36     -0.580051  6 Cl py                37      0.501575  6 Cl pz         
+    33     -0.470539  6 Cl pz                22      0.392452  4 H  s          
+    35      0.379434  6 Cl px                 4     -0.330481  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.071595D-01
+              MO Center=  7.6D-02, -6.4D-01,  2.2D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.888656  6 Cl s                 20     -1.637583  3 H  s          
+     8      1.267511  1 C  py                32      0.973797  6 Cl py         
+    30     -0.934080  6 Cl s                 36     -0.587917  6 Cl py         
+    37     -0.542806  6 Cl pz                 6      0.496192  1 C  s          
+    35     -0.487358  6 Cl px                15      0.336293  2 F  s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.291574D-01
+              MO Center=  5.5D-01, -3.6D-01,  1.8D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35     -1.112441  6 Cl px                31      1.065195  6 Cl px         
+    37      0.759303  6 Cl pz                22      0.627487  4 H  s          
+    34     -0.617629  6 Cl s                 33     -0.429904  6 Cl pz         
+    24     -0.419146  5 H  s                  8     -0.386109  1 C  py         
+    30      0.357681  6 Cl s                 27     -0.300305  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.562561D-01
+              MO Center=  2.9D-01,  6.3D-02,  7.4D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      2.230569  6 Cl s                 20     -1.592117  3 H  s          
+    36      1.030819  6 Cl py                30     -1.022578  6 Cl s          
+     8      0.962957  1 C  py                33     -0.910008  6 Cl pz         
+    37      0.437479  6 Cl pz                 9     -0.364417  1 C  pz         
+    31     -0.330415  6 Cl px                32     -0.317656  6 Cl py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.217061D-01
+              MO Center= -3.5D-01,  5.7D-01, -3.3D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.202643  3 H  s                 24     -0.876198  5 H  s          
+    34      0.714262  6 Cl s                 35     -0.638471  6 Cl px         
+    22     -0.610104  4 H  s                  7      0.590164  1 C  px         
+     8      0.481173  1 C  py                19     -0.460803  3 H  s          
+     3     -0.458358  1 C  px                30     -0.440534  6 Cl s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.248835D+00
+              MO Center= -1.6D-01,  4.3D-01, -3.8D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      2.129545  1 C  pz                34     -2.107764  6 Cl s          
+    22      1.652300  4 H  s                 36     -0.962935  6 Cl py         
+     5     -0.872316  1 C  pz                 6      0.875511  1 C  s          
+     8     -0.819901  1 C  py                37      0.731399  6 Cl pz         
+    23     -0.575331  5 H  s                 30      0.549654  6 Cl s          
+
+
+ center of mass
+ --------------
+ x =   0.37468530 y =   0.89077878 z =   0.72446394
+
+ moments of inertia (a.u.)
+ ------------------
+         310.664089556855          -9.614517925063         -22.900795600920
+          -9.614517925063          74.205258506740         -57.266453781412
+         -22.900795600920         -57.266453781412         271.029789931671
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     7.15   1.99  0.42  2.23  0.94  1.57
+    2 F    9     9.81   1.98  0.42  2.49  1.56  3.36
+    3 H    1     0.62   0.55  0.07
+    4 H    1     0.69   0.49  0.20
+    5 H    1     0.74   0.53  0.22
+    6 Cl  17    16.98   2.00  1.96  5.91  1.12  3.24  0.90  1.85
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.713530      0.000000     11.669831
+     1   0 1 0     -2.397511      0.000000     31.184027
+     1   0 0 1     -1.589418      0.000000     22.910785
+
+     2   2 0 0    -19.990216      0.000000     14.776852
+     2   1 1 0     -1.769199      0.000000     14.502749
+     2   1 0 1     -2.859302      0.000000     18.849947
+     2   0 2 0    -31.551003      0.000000    150.062134
+     2   0 1 1     -5.071172      0.000000     46.925363
+     2   0 0 2    -22.438288      0.000000     47.012716
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.488588   0.929017  -0.733646    0.307349  -0.140495   0.609579
+   2 F       0.739794   3.788230   1.815573   -0.027607  -0.072755  -0.071023
+   3 H      -0.197870   2.217397   0.025289   -0.094992  -0.420822  -0.132820
+   4 H       0.661991   0.964360  -2.130984    0.005613  -0.039877   0.159650
+   5 H      -1.721162   0.832124   0.464660    0.303006  -0.065611  -0.003790
+   6 Cl      0.541191  -0.735178   0.741973   -0.493368   0.739560  -0.561596
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   5 energy=       -594.957117
+ string: running bead                     6
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.45285324    0.77988880   -0.71142130     2.000
+     2    1.24879948    4.95836568    2.46992735     1.720
+     3   -0.19274184    2.36437832    0.14227718     1.300
+     4    0.63764760    0.97544861   -2.22887695     1.300
+     5   -1.99765233    0.85459272    0.17345006     1.300
+     6    0.94431462   -1.51182585    1.15273408     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     22,     0 )       0
+    2 (     29,     0 )       0
+    3 (      6,     0 )       0
+    4 (     13,     0 )       0
+    5 (     12,     0 )       0
+    6 (     25,     0 )       0
+ number of -cosmo- surface points =      107
+ molecular surface =    101.371 angstrom**2
+ molecular volume  =     62.711 angstrom**3
+ G(cav/disp)       =      1.367 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     195.4s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     195.4s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.1875734861  2.99D+00  9.83D-01    195.5
+                 2     -595.4872827723  1.48D+00  6.11D-01    195.6
+                 3     -595.5260608365  6.15D-01  2.89D-01    195.7
+                 4     -595.5309786953  2.25D-01  9.84D-02    195.7
+                 5     -595.5317416034  9.85D-03  4.49D-03    195.9
+                 6     -595.5317614699  1.19D-03  8.74D-04    196.0
+                 7     -595.5317617775  2.05D-04  1.53D-04    196.2
+                 8     -595.5317617867  3.59D-05  2.67D-05    196.4
+                 9     -595.5317617926  6.27D-06  4.65D-06    196.6
+                10     -595.5317617950  1.10D-06  8.14D-07    196.8
+                11     -595.5317617922  1.98D-07  1.44D-07    196.9
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5317617922
+ (electrostatic) solvation energy =       595.5317617922 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.531761792206
+      One-electron energy =  -1025.985849108830
+      Two-electron energy =    330.701294229677
+ Nuclear repulsion energy =     92.950252146770
+             COSMO energy =      6.802540940176
+
+        Time for solution =      1.4s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0748
+    2  -25.8008
+    3  -11.1607
+    4  -10.4736
+    5   -7.9379
+    6   -7.9334
+    7   -7.9331
+    8   -1.2288
+    9   -1.1598
+   10   -0.9392
+   11   -0.7080
+   12   -0.5776
+   13   -0.5152
+   14   -0.4382
+   15   -0.4094
+   16   -0.3396
+   17   -0.3390
+   18   -0.3223
+   19    0.2433
+   20    0.2996
+   21    0.3825
+   22    0.4475
+   23    0.7447
+   24    0.8113
+   25    0.8260
+   26    0.8450
+   27    0.9070
+   28    0.9978
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.228780D+00
+              MO Center=  6.6D-01,  2.6D+00,  1.3D+00, r^2= 4.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.828094  2 F  s                 10     -0.252759  2 F  s          
+    11      0.228509  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.159844D+00
+              MO Center=  1.6D-01, -2.1D-01,  2.3D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.447852  6 Cl s                  6      0.430721  1 C  s          
+    26     -0.351753  6 Cl s                 34      0.291608  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.392321D-01
+              MO Center=  3.0D-03,  8.5D-02,  1.0D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.490325  1 C  s                 34     -0.416994  6 Cl s          
+    30     -0.376444  6 Cl s                 26      0.303380  6 Cl s          
+     1     -0.157551  1 C  s                  2      0.156923  1 C  s          
+    19      0.153426  3 H  s          
+
+ Vector   11  Occ=2.000000D+00  E=-7.080221D-01
+              MO Center= -1.1D-01,  3.7D-01, -4.9D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.283341  1 C  px                 5     -0.268252  1 C  pz         
+     7      0.262580  1 C  px                 9     -0.248577  1 C  pz         
+    21      0.237744  4 H  s                 23     -0.188966  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.776154D-01
+              MO Center=  5.1D-02,  1.1D-01,  9.4D-02, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.317560  1 C  py                 8      0.273649  1 C  py         
+    33      0.250148  6 Cl pz                31      0.232757  6 Cl px         
+    19      0.209131  3 H  s                 37      0.157193  6 Cl pz         
+    34      0.154949  6 Cl s                 35      0.150432  6 Cl px         
+
+ Vector   13  Occ=2.000000D+00  E=-5.152328D-01
+              MO Center=  1.8D-01, -4.0D-01,  2.1D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.455995  6 Cl py                36      0.303757  6 Cl py         
+     9      0.231093  1 C  pz                28     -0.212387  6 Cl py         
+    34     -0.204922  6 Cl s                  5      0.198375  1 C  pz         
+     3      0.181234  1 C  px                 7      0.161862  1 C  px         
+
+ Vector   14  Occ=2.000000D+00  E=-4.381858D-01
+              MO Center=  4.6D-01, -7.2D-01,  5.4D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.413066  6 Cl px                33     -0.413945  6 Cl pz         
+    35      0.379404  6 Cl px                37     -0.375702  6 Cl pz         
+    27     -0.190611  6 Cl px                29      0.190997  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.093804D-01
+              MO Center=  2.8D-01, -2.4D-01,  4.1D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.336407  6 Cl px                35      0.310782  6 Cl px         
+    32      0.296074  6 Cl py                36      0.291283  6 Cl py         
+    33      0.254031  6 Cl pz                37      0.227097  6 Cl pz         
+    20     -0.197193  3 H  s                 27     -0.154372  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.396349D-01
+              MO Center=  6.6D-01,  2.6D+00,  1.3D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.513721  2 F  px                12      0.406148  2 F  px         
+    18     -0.384235  2 F  pz                14     -0.303497  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.390362D-01
+              MO Center=  6.6D-01,  2.6D+00,  1.3D+00, r^2= 4.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.484881  2 F  py                13      0.383087  2 F  py         
+    18     -0.303947  2 F  pz                16     -0.297365  2 F  px         
+    14     -0.240544  2 F  pz                12     -0.235268  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.222788D-01
+              MO Center=  5.8D-01,  2.4D+00,  1.2D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.387723  2 F  py                18      0.384474  2 F  pz         
+    20     -0.349195  3 H  s                 13      0.313764  2 F  py         
+     6      0.309799  1 C  s                 14      0.310115  2 F  pz         
+     8      0.235992  1 C  py                16      0.230004  2 F  px         
+    12      0.184953  2 F  px         
+
+ Vector   19  Occ=0.000000D+00  E= 2.433144D-01
+              MO Center=  9.2D-02, -1.1D-01,  9.1D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.319155  1 C  s                 34     -0.922717  6 Cl s          
+    36     -0.820571  6 Cl py                 9      0.726407  1 C  pz         
+     8     -0.694976  1 C  py                37      0.657858  6 Cl pz         
+     7      0.534956  1 C  px                35      0.474080  6 Cl px         
+    20     -0.251158  3 H  s                  4     -0.207003  1 C  py         
+
+ Vector   20  Occ=0.000000D+00  E= 2.996102D-01
+              MO Center= -3.3D-01,  4.6D-01, -5.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.016344  1 C  s                 24     -1.366142  5 H  s          
+    22     -1.320469  4 H  s                  9     -0.385354  1 C  pz         
+     7     -0.340072  1 C  px         
+
+ Vector   21  Occ=0.000000D+00  E= 3.825220D-01
+              MO Center= -4.9D-01,  5.2D-01, -5.4D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24     -2.329571  5 H  s                 22      2.139675  4 H  s          
+     7     -1.584087  1 C  px                 9      1.517354  1 C  pz         
+     6      0.429405  1 C  s                 20     -0.359295  3 H  s          
+     3     -0.203568  1 C  px                 5      0.165450  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 4.474954D-01
+              MO Center= -6.9D-02,  1.0D+00, -9.7D-03, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.312764  3 H  s                  6     -1.503153  1 C  s          
+     8     -1.246077  1 C  py                 7     -0.499494  1 C  px         
+    22      0.457671  4 H  s                 24     -0.361922  5 H  s          
+     9     -0.333690  1 C  pz                30     -0.310816  6 Cl s          
+     4     -0.218271  1 C  py                15     -0.205916  2 F  s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.447096D-01
+              MO Center=  6.2D-01, -1.0D+00,  7.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.832436  6 Cl s                 30     -1.648988  6 Cl s          
+    20     -0.491227  3 H  s                 32      0.472834  6 Cl py         
+     8      0.407542  1 C  py                26      0.355680  6 Cl s          
+    31     -0.246860  6 Cl px                33     -0.245989  6 Cl pz         
+    36     -0.223221  6 Cl py                 6      0.196163  1 C  s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.113177D-01
+              MO Center=  4.1D-01, -6.9D-01,  5.0D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.848649  6 Cl pz                37     -0.852101  6 Cl pz         
+    35     -0.570434  6 Cl px                31      0.562823  6 Cl px         
+    32      0.554266  6 Cl py                36     -0.447127  6 Cl py         
+     6     -0.262334  1 C  s                 29     -0.242631  6 Cl pz         
+    19      0.209533  3 H  s                 27     -0.160697  6 Cl px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.260123D-01
+              MO Center=  5.1D-01, -8.2D-01,  6.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35     -1.001813  6 Cl px                31      0.977995  6 Cl px         
+    37      0.763943  6 Cl pz                33     -0.734973  6 Cl pz         
+    27     -0.277037  6 Cl px                24     -0.268333  5 H  s          
+    29      0.208496  6 Cl pz                22      0.196670  4 H  s          
+
+ Vector   26  Occ=0.000000D+00  E= 8.449841D-01
+              MO Center=  4.5D-01, -4.9D-01,  5.9D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.509369  6 Cl s                 36      1.450625  6 Cl py         
+    30     -1.001787  6 Cl s                 32     -0.971293  6 Cl py         
+     6     -0.654488  1 C  s                 35     -0.617593  6 Cl px         
+    37     -0.608928  6 Cl pz                 9     -0.532725  1 C  pz         
+    33      0.327118  6 Cl pz                31      0.323851  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.070243D-01
+              MO Center= -2.7D-01,  1.4D-01, -3.6D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.728402  1 C  py                34      0.615488  6 Cl s          
+    37     -0.574417  6 Cl pz                 7      0.504139  1 C  px         
+    22     -0.485149  4 H  s                 35     -0.473398  6 Cl px         
+    24     -0.460882  5 H  s                 30     -0.441325  6 Cl s          
+     3     -0.438785  1 C  px                 5     -0.428971  1 C  pz         
+
+ Vector   28  Occ=0.000000D+00  E= 9.978427D-01
+              MO Center= -3.4D-01,  6.3D-01, -5.5D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.532963  1 C  py                34      0.835506  6 Cl s          
+     4     -0.735091  1 C  py                20     -0.622995  3 H  s          
+     9     -0.523558  1 C  pz                 6      0.512772  1 C  s          
+     5      0.491370  1 C  pz                37     -0.379757  6 Cl pz         
+    19     -0.376095  3 H  s                  3      0.372661  1 C  px         
+
+
+ center of mass
+ --------------
+ x =   0.72107740 y =   0.79605063 z =   1.11274779
+
+ moments of inertia (a.u.)
+ ------------------
+         605.990107532018         -22.322564355332         -43.364861796530
+         -22.322564355332         119.941916076439        -102.255352415044
+         -43.364861796530        -102.255352415044         549.785883121426
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     7.01   1.99  0.38  1.76  1.16  1.73
+    2 F    9     9.86   1.98  0.41  2.47  1.59  3.40
+    3 H    1     0.70   0.50  0.20
+    4 H    1     0.66   0.49  0.17
+    5 H    1     0.65   0.51  0.14
+    6 Cl  17    17.12   2.00  1.96  5.91  1.11  3.04  0.86  2.24
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -1.550707      0.000000     23.022678
+     1   0 1 0     -3.415200      0.000000     27.798004
+     1   0 0 1     -2.678243      0.000000     35.644148
+
+     2   2 0 0    -20.795867      0.000000     34.859728
+     2   1 1 0     -5.327209      0.000000     27.798221
+     2   1 0 1     -4.169121      0.000000     46.403101
+     2   0 2 0    -41.961590      0.000000    271.045480
+     2   0 1 1    -10.562014      0.000000     75.576257
+     2   0 0 2    -25.055214      0.000000     85.549341
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.452853   0.779889  -0.711421   -0.057531   0.015965   0.022674
+   2 F       1.248799   4.958366   2.469927    0.001486  -0.001016   0.000876
+   3 H      -0.192742   2.364378   0.142277   -0.071377  -0.115019  -0.066618
+   4 H       0.637648   0.975449  -2.228877    0.000210   0.007886   0.090106
+   5 H      -1.997652   0.854593   0.173450    0.179961   0.025167   0.002626
+   6 Cl      0.944315  -1.511826   1.152734   -0.052750   0.067016  -0.049664
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   6 energy=       -595.531762
+ string: running bead                     7
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.45116293    0.77777119   -0.70987774     2.000
+     2    1.28508581    5.72143605    2.64685778     1.720
+     3    0.09303857    2.50920461    0.48157968     1.300
+     4    0.51913799    1.02750353   -2.43501522     1.300
+     5   -2.42704789    0.91331694   -0.31370513     1.300
+     6    1.13198820   -2.12308530    1.29359389     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     21,     0 )       0
+    2 (     30,     0 )       0
+    3 (     11,     0 )       0
+    4 (     15,     0 )       0
+    5 (     15,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      118
+ molecular surface =    111.206 angstrom**2
+ molecular volume  =     68.349 angstrom**3
+ G(cav/disp)       =      1.416 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     197.1s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     197.1s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.4722436554  1.68D+00  5.75D-01    197.1
+                 2     -595.5997888665  8.77D-01  3.61D-01    197.2
+                 3     -595.6191418587  2.87D-01  1.20D-01    197.3
+                 4     -595.6213558792  8.33D-02  3.37D-02    197.4
+                 5     -595.6216199402  7.87D-03  5.54D-03    197.5
+                 6     -595.6216382619  1.40D-03  1.19D-03    197.7
+                 7     -595.6216388132  3.16D-04  2.73D-04    197.9
+                 8     -595.6216388467  7.23D-05  6.25D-05    198.1
+                 9     -595.6216388518  1.66D-05  1.43D-05    198.3
+                10     -595.6216388517  3.80D-06  3.29D-06    198.5
+                11     -595.6216388584  8.76D-07  7.63D-07    198.6
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.6216388584
+ (electrostatic) solvation energy =       595.6216388584 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.621638858420
+      One-electron energy =   -998.231120823292
+      Two-electron energy =    316.907036390779
+ Nuclear repulsion energy =     79.199153046303
+             COSMO energy =      6.503292527790
+
+        Time for solution =      1.5s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0868
+    2  -25.7993
+    3  -11.2415
+    4  -10.4776
+    5   -7.9412
+    6   -7.9382
+    7   -7.9381
+    8   -1.2272
+    9   -1.0751
+   10   -0.9273
+   11   -0.6405
+   12   -0.5509
+   13   -0.4877
+   14   -0.4425
+   15   -0.4339
+   16   -0.3385
+   17   -0.3383
+   18   -0.3241
+   19    0.1297
+   20    0.2985
+   21    0.3567
+   22    0.3626
+   23    0.7227
+   24    0.7976
+   25    0.7992
+   26    0.8556
+   27    0.9496
+   28    1.0135
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.227156D+00
+              MO Center=  6.8D-01,  3.0D+00,  1.4D+00, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.834015  2 F  s                 10     -0.253836  2 F  s          
+    11      0.228676  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.075061D+00
+              MO Center=  4.0D-01, -7.4D-01,  4.4D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.518751  6 Cl s                 34      0.428535  6 Cl s          
+    26     -0.412442  6 Cl s                  6      0.291277  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.272520D-01
+              MO Center= -1.0D-01,  2.2D-01, -1.7D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.581713  1 C  s                 34     -0.301990  6 Cl s          
+    30     -0.269936  6 Cl s                 26      0.223420  6 Cl s          
+     1     -0.186381  1 C  s                  2      0.186184  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.404596D-01
+              MO Center= -2.7D-01,  4.1D-01, -5.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.302334  1 C  px                 5     -0.257393  1 C  pz         
+     7      0.247276  1 C  px                21      0.235383  4 H  s          
+     9     -0.211427  1 C  pz                23     -0.204817  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.508687D-01
+              MO Center= -1.3D-01,  4.7D-01, -9.9D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.225772  1 C  pz                19      0.219998  3 H  s          
+     4      0.212467  1 C  py                 9      0.203650  1 C  pz         
+     3      0.202408  1 C  px                 8      0.197192  1 C  py         
+    20      0.192516  3 H  s                  7      0.178589  1 C  px         
+
+ Vector   13  Occ=2.000000D+00  E=-4.876808D-01
+              MO Center=  3.8D-01, -6.9D-01,  4.0D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.342556  6 Cl py                36      0.269288  6 Cl py         
+    33     -0.266689  6 Cl pz                31     -0.217273  6 Cl px         
+    37     -0.211924  6 Cl pz                 8     -0.202505  1 C  py         
+     4     -0.190811  1 C  py                35     -0.173659  6 Cl px         
+    28     -0.161971  6 Cl py         
+
+ Vector   14  Occ=2.000000D+00  E=-4.424604D-01
+              MO Center=  5.7D-01, -1.1D+00,  6.4D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.454784  6 Cl px                35      0.411399  6 Cl px         
+    33     -0.380612  6 Cl pz                37     -0.343731  6 Cl pz         
+    27     -0.210525  6 Cl px                29      0.176179  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.339099D-01
+              MO Center=  5.0D-01, -8.5D-01,  6.0D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.392053  6 Cl py                36      0.357945  6 Cl py         
+    33      0.309533  6 Cl pz                37      0.281973  6 Cl pz         
+    31      0.268077  6 Cl px                35      0.244225  6 Cl px         
+    28     -0.181287  6 Cl py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.384997D-01
+              MO Center=  6.8D-01,  3.0D+00,  1.4D+00, r^2= 4.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.475109  2 F  px                18     -0.423597  2 F  pz         
+    12      0.375299  2 F  px                14     -0.334602  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.383091D-01
+              MO Center=  6.8D-01,  3.0D+00,  1.4D+00, r^2= 4.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.393887  2 F  px                17     -0.380789  2 F  py         
+    18      0.342249  2 F  pz                12      0.311214  2 F  px         
+    13     -0.300937  2 F  py                14      0.270389  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.241189D-01
+              MO Center=  6.3D-01,  2.9D+00,  1.3D+00, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.482644  2 F  py                13      0.383368  2 F  py         
+    18      0.328836  2 F  pz                20     -0.284639  3 H  s          
+    14      0.261227  2 F  pz                 6      0.247655  1 C  s          
+    16      0.180542  2 F  px                 8      0.177681  1 C  py         
+
+ Vector   19  Occ=0.000000D+00  E= 1.296990D-01
+              MO Center=  7.1D-02, -1.9D-01,  2.2D-02, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.784816  1 C  s                  8     -0.642308  1 C  py         
+    36     -0.519657  6 Cl py                37      0.374781  6 Cl pz         
+    34     -0.370380  6 Cl s                  9      0.363855  1 C  pz         
+    35      0.296743  6 Cl px                 4     -0.279471  1 C  py         
+     7      0.278598  1 C  px                32     -0.240032  6 Cl py         
+
+ Vector   20  Occ=0.000000D+00  E= 2.984620D-01
+              MO Center= -5.6D-01,  5.1D-01, -6.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.824990  1 C  s                 24     -1.379678  5 H  s          
+    22     -1.241019  4 H  s                  9     -0.530265  1 C  pz         
+     7     -0.485122  1 C  px                 8      0.224961  1 C  py         
+
+ Vector   21  Occ=0.000000D+00  E= 3.566559D-01
+              MO Center= -2.1D-01,  8.2D-01, -4.0D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22     -1.266451  4 H  s                 24      1.203672  5 H  s          
+     7      1.190798  1 C  px                20     -1.151924  3 H  s          
+     6      0.758432  1 C  s                  8      0.576468  1 C  py         
+     9     -0.282708  1 C  pz                 3      0.231919  1 C  px         
+     4      0.153477  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 3.626327D-01
+              MO Center= -2.3D-01,  9.0D-01, -2.8D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.300107  3 H  s                 22     -1.253958  4 H  s          
+     9     -1.159837  1 C  pz                24      1.055154  5 H  s          
+     6     -0.649200  1 C  s                  7      0.620798  1 C  px         
+     8     -0.539710  1 C  py                 5     -0.226388  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.227148D-01
+              MO Center=  7.4D-01, -1.4D+00,  8.5D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.703098  6 Cl s                 34     -1.694833  6 Cl s          
+    32     -0.393214  6 Cl py                26     -0.383100  6 Cl s          
+    36      0.261134  6 Cl py                33      0.242059  6 Cl pz         
+    31      0.204126  6 Cl px                 8     -0.179692  1 C  py         
+    37     -0.154270  6 Cl pz         
+
+ Vector   24  Occ=0.000000D+00  E= 7.976455D-01
+              MO Center=  5.0D-01, -9.4D-01,  5.7D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.976883  6 Cl px                35     -0.892543  6 Cl px         
+    33     -0.604526  6 Cl pz                37      0.554716  6 Cl pz         
+     7     -0.302912  1 C  px                27     -0.282274  6 Cl px         
+     9      0.221066  1 C  pz                23     -0.201149  5 H  s          
+    21      0.190425  4 H  s                 29      0.174755  6 Cl pz         
+
+ Vector   25  Occ=0.000000D+00  E= 7.992342D-01
+              MO Center=  4.3D-01, -8.7D-01,  4.6D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.853305  6 Cl pz                37     -0.838681  6 Cl pz         
+    32      0.575517  6 Cl py                36     -0.458267  6 Cl py         
+    35     -0.442515  6 Cl px                31      0.433041  6 Cl px         
+     9     -0.282173  1 C  pz                29     -0.245696  6 Cl pz         
+     5      0.234084  1 C  pz                19      0.191802  3 H  s          
+
+ Vector   26  Occ=0.000000D+00  E= 8.556255D-01
+              MO Center=  3.3D-01, -5.2D-01,  3.7D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.311970  6 Cl py                34      1.161349  6 Cl s          
+    32     -0.943967  6 Cl py                30     -0.778276  6 Cl s          
+     9     -0.659980  1 C  pz                 8      0.644285  1 C  py         
+    35     -0.469900  6 Cl px                37     -0.445015  6 Cl pz         
+     7     -0.432821  1 C  px                 5      0.305957  1 C  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.496177D-01
+              MO Center= -1.4D-01, -1.1D-01, -2.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.831610  1 C  py                37     -0.632991  6 Cl pz         
+    35     -0.559439  6 Cl px                34      0.534959  6 Cl s          
+     9      0.490542  1 C  pz                 7      0.478353  1 C  px         
+    33      0.450195  6 Cl pz                 4     -0.443562  1 C  py         
+    19     -0.434649  3 H  s                  5     -0.428638  1 C  pz         
+
+ Vector   28  Occ=0.000000D+00  E= 1.013537D+00
+              MO Center=  7.8D-02,  1.4D-01, -4.6D-02, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.447456  1 C  px                 9     -1.205803  1 C  pz         
+    24      0.553675  5 H  s                  5      0.542233  1 C  pz         
+     3     -0.538616  1 C  px                21     -0.538728  4 H  s          
+    37      0.526694  6 Cl pz                22     -0.522814  4 H  s          
+    35     -0.436012  6 Cl px                33     -0.354292  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   0.82265945 y =   0.69972276 z =   1.22796419
+
+ moments of inertia (a.u.)
+ ------------------
+         861.203011331126         -10.260192683953         -49.515506289136
+         -10.260192683953         138.093922863765        -124.172526444395
+         -49.515506289136        -124.172526444395         799.414340624865
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.68   1.99  0.37  1.49  1.19  1.64
+    2 F    9     9.88   1.98  0.41  2.47  1.59  3.42
+    3 H    1     0.73   0.42  0.32
+    4 H    1     0.69   0.47  0.22
+    5 H    1     0.69   0.46  0.23
+    6 Cl  17    17.32   2.00  1.96  5.91  1.11  2.95  0.90  2.50
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -1.852900      0.000000     26.287723
+     1   0 1 0     -3.827379      0.000000     24.517127
+     1   0 0 1     -3.201724      0.000000     39.286409
+
+     2   2 0 0    -21.026700      0.000000     44.036774
+     2   1 1 0     -6.172773      0.000000     21.761395
+     2   1 0 1     -4.018475      0.000000     56.970313
+     2   0 2 0    -50.637777      0.000000    383.056411
+     2   0 1 1    -13.142905      0.000000     84.712623
+     2   0 0 2    -26.147962      0.000000    100.783440
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.451163   0.777771  -0.709878   -0.025848  -0.065718  -0.082878
+   2 F       1.285086   5.721436   2.646858    0.003728   0.010539   0.007975
+   3 H       0.093039   2.509205   0.481580   -0.011278   0.021498   0.013384
+   4 H       0.519138   1.027504  -2.435015    0.005606   0.021242   0.019812
+   5 H      -2.427048   0.913317  -0.313705    0.012021   0.032117   0.021232
+   6 Cl      1.131988  -2.123085   1.293594    0.015771  -0.019678   0.020475
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   7 energy=       -595.621639
+ string: running bead                     8
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.45091422    0.77758864   -0.70939748     2.000
+     2    1.70767750    6.78713618    3.33581464     1.720
+     3    0.27447581    2.83780557    0.64310015     1.300
+     4    0.48222402    0.98914712   -2.59194436     1.300
+     5   -2.60732081    0.84702319   -0.62141432     1.300
+     6    1.56006131   -2.68046787    1.52661831     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     31,     0 )       0
+    3 (     16,     0 )       0
+    4 (     15,     0 )       0
+    5 (     16,     0 )       0
+    6 (     27,     0 )       0
+ number of -cosmo- surface points =      123
+ molecular surface =    122.975 angstrom**2
+ molecular volume  =     74.553 angstrom**3
+ G(cav/disp)       =      1.475 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     198.8s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     198.8s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.4838663248  8.91D-01  2.49D-01    198.9
+                 2     -595.5339450409  3.01D-01  1.10D-01    198.9
+                 3     -595.5413828097  1.45D-01  4.37D-02    199.0
+                 4     -595.5424458044  1.29D-02  8.19D-03    199.1
+                 5     -595.5425161397  2.67D-03  2.27D-03    199.3
+                 6     -595.5425191299  7.92D-04  6.74D-04    199.6
+                 7     -595.5425193972  2.37D-04  2.01D-04    199.8
+                 8     -595.5425194221  7.10D-05  6.01D-05    200.1
+                 9     -595.5425194204  2.13D-05  1.80D-05    200.3
+                10     -595.5425194249  6.41D-06  5.39D-06    200.5
+                11     -595.5425194182  1.92D-06  1.63D-06    200.7
+                12     -595.5425194146  5.77D-07  4.77D-07    200.8
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5425194146
+ (electrostatic) solvation energy =       595.5425194146 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.542519414642
+      One-electron energy =   -973.167892602450
+      Two-electron energy =    304.641763592682
+ Nuclear repulsion energy =     66.879861164188
+             COSMO energy =      6.103748430937
+
+        Time for solution =      2.0s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0736
+    2  -25.7651
+    3  -11.3224
+    4  -10.4609
+    5   -7.9241
+    6   -7.9222
+    7   -7.9222
+    8   -1.2050
+    9   -1.0268
+   10   -0.9264
+   11   -0.6195
+   12   -0.5371
+   13   -0.4399
+   14   -0.4303
+   15   -0.4274
+   16   -0.3150
+   17   -0.3150
+   18   -0.3093
+   19    0.0327
+   20    0.2288
+   21    0.2769
+   22    0.3208
+   23    0.7112
+   24    0.7899
+   25    0.8041
+   26    0.8914
+   27    0.9788
+   28    0.9912
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.205021D+00
+              MO Center=  9.0D-01,  3.6D+00,  1.8D+00, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.841138  2 F  s                 10     -0.254317  2 F  s          
+    11      0.225834  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.026779D+00
+              MO Center=  7.1D-01, -1.2D+00,  6.8D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.554496  6 Cl s                 34      0.498660  6 Cl s          
+    26     -0.446179  6 Cl s                  6      0.187569  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.264152D-01
+              MO Center= -2.1D-01,  3.5D-01, -3.9D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.612462  1 C  s                  2      0.210441  1 C  s          
+     1     -0.199924  1 C  s                 34     -0.190639  6 Cl s          
+    30     -0.177391  6 Cl s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.195246D-01
+              MO Center= -3.7D-01,  4.3D-01, -5.6D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.336331  1 C  px                 7      0.264965  1 C  px         
+     5     -0.232455  1 C  pz                21      0.225452  4 H  s          
+    23     -0.218867  5 H  s                  9     -0.181255  1 C  pz         
+    24     -0.162245  5 H  s                 22      0.161251  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.371234D-01
+              MO Center= -9.7D-02,  7.0D-01, -1.1D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.265780  1 C  pz                20      0.253764  3 H  s          
+     9      0.247243  1 C  pz                19      0.221177  3 H  s          
+     4      0.197103  1 C  py                 8      0.194427  1 C  py         
+     3      0.176865  1 C  px                 7      0.164256  1 C  px         
+
+ Vector   13  Occ=2.000000D+00  E=-4.399042D-01
+              MO Center=  6.2D-01, -1.0D+00,  5.8D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.305369  6 Cl pz                31      0.286557  6 Cl px         
+    37      0.285660  6 Cl pz                35      0.269082  6 Cl px         
+    32     -0.263236  6 Cl py                36     -0.246882  6 Cl py         
+     8      0.192087  1 C  py                 4      0.154338  1 C  py         
+
+ Vector   14  Occ=2.000000D+00  E=-4.303152D-01
+              MO Center=  8.1D-01, -1.4D+00,  7.9D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.455534  6 Cl px                35      0.421849  6 Cl px         
+    33     -0.368860  6 Cl pz                37     -0.341629  6 Cl pz         
+    27     -0.212072  6 Cl px                29      0.171808  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.273637D-01
+              MO Center=  7.8D-01, -1.3D+00,  7.6D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.456187  6 Cl py                36      0.423198  6 Cl py         
+    33      0.302210  6 Cl pz                37      0.279468  6 Cl pz         
+    28     -0.212966  6 Cl py                31      0.185585  6 Cl px         
+    35      0.171239  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.150032D-01
+              MO Center=  9.0D-01,  3.6D+00,  1.8D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.503987  2 F  pz                14      0.392531  2 F  pz         
+    16     -0.358559  2 F  px                12     -0.279364  2 F  px         
+    17     -0.199431  2 F  py                13     -0.155475  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.149695D-01
+              MO Center=  9.0D-01,  3.6D+00,  1.8D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.504588  2 F  px                12      0.393121  2 F  px         
+    17     -0.343428  2 F  py                13     -0.267493  2 F  py         
+    18      0.223092  2 F  pz                14      0.173839  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.092532D-01
+              MO Center=  8.9D-01,  3.5D+00,  1.7D+00, r^2= 6.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.508420  2 F  py                13      0.393571  2 F  py         
+    18      0.340204  2 F  pz                14      0.263252  2 F  pz         
+    16      0.195737  2 F  px                20     -0.158326  3 H  s          
+    12      0.151659  2 F  px         
+
+ Vector   19  Occ=0.000000D+00  E= 3.271186D-02
+              MO Center=  5.7D-02, -1.3D-01, -2.0D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.545712  1 C  s                  8     -0.500406  1 C  py         
+    36     -0.328287  6 Cl py                 4     -0.292572  1 C  py         
+     9      0.293982  1 C  pz                32     -0.224001  6 Cl py         
+    37      0.217324  6 Cl pz                 7      0.210673  1 C  px         
+    35      0.203153  6 Cl px                 5      0.178691  1 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 2.287985D-01
+              MO Center=  4.5D-02,  1.3D+00,  1.5D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.293024  3 H  s                  6     -0.993010  1 C  s          
+     8     -0.703890  1 C  py                 9     -0.304025  1 C  pz         
+    22      0.255525  4 H  s                  4     -0.253201  1 C  py         
+    24      0.237209  5 H  s                  7     -0.161615  1 C  px         
+    19      0.158912  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 2.768927D-01
+              MO Center= -6.7D-01,  4.8D-01, -7.1D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.425380  1 C  s                 24     -1.327897  5 H  s          
+    22     -1.101949  4 H  s                  9     -0.665151  1 C  pz         
+     7     -0.564955  1 C  px                20      0.239830  3 H  s          
+     5     -0.187364  1 C  pz                 3     -0.164675  1 C  px         
+
+ Vector   22  Occ=0.000000D+00  E= 3.208199D-01
+              MO Center= -3.9D-01,  4.9D-01, -9.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.540343  4 H  s                 24     -1.247479  5 H  s          
+     7     -1.074863  1 C  px                 9      0.801628  1 C  pz         
+     3     -0.260471  1 C  px                 5      0.191648  1 C  pz         
+     6     -0.192243  1 C  s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.112429D-01
+              MO Center=  9.6D-01, -1.6D+00,  9.4D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.739363  6 Cl s                 34     -1.639311  6 Cl s          
+    26     -0.405041  6 Cl s                 32     -0.290362  6 Cl py         
+    36      0.246407  6 Cl py                33      0.171812  6 Cl pz         
+    31      0.170796  6 Cl px                 4     -0.151519  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 7.899184D-01
+              MO Center=  5.9D-01, -1.0D+00,  5.7D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.861930  6 Cl px                35     -0.785830  6 Cl px         
+    33     -0.654569  6 Cl pz                37      0.594749  6 Cl pz         
+     7     -0.393524  1 C  px                 9      0.302001  1 C  pz         
+     3      0.273759  1 C  px                27     -0.250354  6 Cl px         
+    21      0.239688  4 H  s                 23     -0.208512  5 H  s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.040844D-01
+              MO Center=  6.7D-01, -1.2D+00,  6.3D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.770404  6 Cl pz                37     -0.730248  6 Cl pz         
+    32      0.686500  6 Cl py                36     -0.621805  6 Cl py         
+    31      0.500054  6 Cl px                35     -0.477934  6 Cl px         
+     9     -0.235945  1 C  pz                29     -0.222311  6 Cl pz         
+     5      0.207790  1 C  pz                28     -0.198864  6 Cl py         
+
+ Vector   26  Occ=0.000000D+00  E= 8.913633D-01
+              MO Center=  5.1D-01, -8.4D-01,  4.4D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.078037  6 Cl py                32     -0.940903  6 Cl py         
+    34      0.705879  6 Cl s                 30     -0.598266  6 Cl s          
+     9     -0.547191  1 C  pz                35     -0.513578  6 Cl px         
+    31      0.443021  6 Cl px                37     -0.429792  6 Cl pz         
+    33      0.361833  6 Cl pz                 7     -0.325879  1 C  px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.787597D-01
+              MO Center= -9.3D-03, -6.0D-02, -1.9D-03, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.195720  1 C  pz                 5     -0.777121  1 C  pz         
+    37     -0.631967  6 Cl pz                 7     -0.613928  1 C  px         
+    33      0.574931  6 Cl pz                21      0.499500  4 H  s          
+    22      0.263403  4 H  s                  6     -0.223572  1 C  s          
+    35      0.212269  6 Cl px                24     -0.200991  5 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.912318D-01
+              MO Center= -1.9D-02, -6.2D-02, -2.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.208299  1 C  px                 3     -0.731739  1 C  px         
+    35     -0.614927  6 Cl px                31      0.553598  6 Cl px         
+    23      0.521735  5 H  s                  8      0.447906  1 C  py         
+     4     -0.281089  1 C  py                 5     -0.272940  1 C  pz         
+    20     -0.207529  3 H  s                  9      0.202665  1 C  pz         
+
+
+ center of mass
+ --------------
+ x =   1.15552659 y =   0.71391426 z =   1.53145350
+
+ moments of inertia (a.u.)
+ ------------------
+        1253.044801946346         -11.885761759079         -73.807983899864
+         -11.885761759079         202.704633466605        -203.717488449720
+         -73.807983899864        -203.717488449720        1166.323161434284
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.42   1.99  0.38  1.32  1.19  1.54
+    2 F    9     9.96   1.98  0.41  2.48  1.61  3.49
+    3 H    1     0.74   0.33  0.41
+    4 H    1     0.67   0.44  0.23
+    5 H    1     0.68   0.43  0.25
+    6 Cl  17    17.53   2.00  1.96  5.90  1.10  2.91  0.93  2.73
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -2.842503      0.000000     37.334034
+     1   0 1 0     -4.386423      0.000000     24.855780
+     1   0 0 1     -4.547430      0.000000     49.148200
+
+     2   2 0 0    -22.959160      0.000000     75.945855
+     2   1 1 0     -9.520140      0.000000     30.167039
+     2   1 0 1     -6.588589      0.000000     94.222078
+     2   0 2 0    -66.746281      0.000000    550.107259
+     2   0 1 1    -20.360241      0.000000    129.625892
+     2   0 0 2    -30.838319      0.000000    150.305890
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.450914   0.777589  -0.709397   -0.014837  -0.107679  -0.042640
+   2 F       1.707677   6.787136   3.335815    0.004228   0.012040   0.008110
+   3 H       0.274476   2.837806   0.643100    0.015004   0.077522   0.033981
+   4 H       0.482224   0.989147  -2.591944    0.008615   0.027841  -0.026389
+   5 H      -2.607321   0.847023  -0.621414   -0.041026   0.030808  -0.002245
+   6 Cl      1.560061  -2.680468   1.526618    0.028015  -0.040533   0.029183
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   8 energy=       -595.542519
+ string: running bead                     9
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.44959706    0.77872552   -0.71019695     2.000
+     2    2.01504698    7.83211661    3.87778105     1.720
+     3    0.40358149    3.17050978    0.85957134     1.300
+     4    0.46257799    0.97432439   -2.58568683     1.300
+     5   -3.01274492    0.43545465   -1.18077795     1.300
+     6    1.85420318   -3.50987099    1.71705146     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     23,     0 )       0
+    2 (     32,     0 )       0
+    3 (     20,     0 )       0
+    4 (     15,     0 )       0
+    5 (     19,     0 )       0
+    6 (     30,     0 )       0
+ number of -cosmo- surface points =      139
+ molecular surface =    134.745 angstrom**2
+ molecular volume  =     80.860 angstrom**3
+ G(cav/disp)       =      1.534 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     201.1s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     201.1s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.3740925457  7.33D-01  2.32D-01    201.1
+                 2     -595.4101808552  2.23D-01  8.04D-02    201.2
+                 3     -595.4179446377  2.43D-02  1.44D-02    201.3
+                 4     -595.4181948087  6.11D-03  4.58D-03    201.6
+                 5     -595.4182152364  1.84D-03  1.37D-03    201.8
+                 6     -595.4182171018  5.54D-04  4.07D-04    202.0
+                 7     -595.4182172682  1.66D-04  1.20D-04    202.3
+                 8     -595.4182172833  4.97D-05  3.57D-05    202.6
+                 9     -595.4182172825  1.49D-05  1.06D-05    202.8
+                10     -595.4182172856  4.47D-06  3.12D-06    202.9
+                11     -595.4182172806  1.34D-06  9.38D-07    203.1
+                12     -595.4182172692  4.00D-07  2.69D-07    203.2
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.4182172692
+ (electrostatic) solvation energy =       595.4182172692 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.418217269192
+      One-electron energy =   -953.712142572582
+      Two-electron energy =    295.329415794660
+ Nuclear repulsion energy =     57.006725748808
+             COSMO energy =      5.957783759921
+
+        Time for solution =      2.1s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0272
+    2  -25.7505
+    3  -11.3825
+    4  -10.4150
+    5   -7.8781
+    6   -7.8772
+    7   -7.8772
+    8   -1.1964
+    9   -0.9830
+   10   -0.9209
+   11   -0.5831
+   12   -0.5267
+   13   -0.3995
+   14   -0.3991
+   15   -0.3953
+   16   -0.3055
+   17   -0.3055
+   18   -0.3039
+   19   -0.0221
+   20    0.1277
+   21    0.2011
+   22    0.2931
+   23    0.7087
+   24    0.8122
+   25    0.8316
+   26    0.8583
+   27    0.9323
+   28    1.0066
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.196395D+00
+              MO Center=  1.1D+00,  4.1D+00,  2.1D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.842938  2 F  s                 10     -0.254363  2 F  s          
+    11      0.224650  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.830088D-01
+              MO Center=  9.3D-01, -1.8D+00,  8.4D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.557537  6 Cl s                 34      0.536365  6 Cl s          
+    26     -0.458058  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.209157D-01
+              MO Center= -1.6D-01,  3.9D-01, -5.9D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.625915  1 C  s                  2      0.225602  1 C  s          
+     1     -0.205117  1 C  s                 21      0.183839  4 H  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.830900D-01
+              MO Center= -4.8D-01,  4.1D-01, -5.1D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.308267  1 C  px                 5     -0.265913  1 C  pz         
+     7      0.263560  1 C  px                21      0.225386  4 H  s          
+     9     -0.205221  1 C  pz                24     -0.189287  5 H  s          
+    22      0.176743  4 H  s                  6     -0.175822  1 C  s          
+    23     -0.175488  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.266986D-01
+              MO Center= -1.9D-01,  7.7D-01, -1.2D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.259213  3 H  s                  5      0.246622  1 C  pz         
+     9      0.246822  1 C  pz                 8      0.213478  1 C  py         
+     7      0.207302  1 C  px                 4      0.194965  1 C  py         
+    19      0.194381  3 H  s                  3      0.191504  1 C  px         
+
+ Vector   13  Occ=2.000000D+00  E=-3.995065D-01
+              MO Center=  9.8D-01, -1.8D+00,  9.0D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.477330  6 Cl pz                37      0.472777  6 Cl pz         
+    31     -0.312018  6 Cl px                35     -0.306348  6 Cl px         
+    29     -0.225438  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-3.990565D-01
+              MO Center=  9.7D-01, -1.8D+00,  9.0D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.419235  6 Cl px                35      0.415215  6 Cl px         
+    33      0.273896  6 Cl pz                32      0.271876  6 Cl py         
+    37      0.271923  6 Cl pz                36      0.264801  6 Cl py         
+    27     -0.198013  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.953249D-01
+              MO Center=  8.6D-01, -1.6D+00,  7.9D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.474529  6 Cl py                32      0.467392  6 Cl py         
+    28     -0.222644  6 Cl py                35     -0.212888  6 Cl px         
+    31     -0.207215  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.055259D-01
+              MO Center=  1.1D+00,  4.1D+00,  2.1D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.626307  2 F  px                12      0.484733  2 F  px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.055210D-01
+              MO Center=  1.1D+00,  4.1D+00,  2.1D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.546658  2 F  pz                14      0.423074  2 F  pz         
+    17     -0.353208  2 F  py                13     -0.273405  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.039049D-01
+              MO Center=  1.1D+00,  4.1D+00,  2.0D+00, r^2= 5.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.530357  2 F  py                13      0.409374  2 F  py         
+    18      0.332237  2 F  pz                14      0.256402  2 F  pz         
+    16      0.176631  2 F  px         
+
+ Vector   19  Occ=0.000000D+00  E=-2.210706D-02
+              MO Center= -7.9D-02,  1.4D-01, -1.1D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.481260  1 C  s                  8     -0.422642  1 C  py         
+     4     -0.283430  1 C  py                 9      0.268626  1 C  pz         
+    20     -0.250026  3 H  s                 24     -0.204156  5 H  s          
+     5      0.193443  1 C  pz                36     -0.190764  6 Cl py         
+     7      0.182414  1 C  px                32     -0.165470  6 Cl py         
+
+ Vector   20  Occ=0.000000D+00  E= 1.277244D-01
+              MO Center= -8.8D-02,  1.2D+00,  9.6D-02, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.932259  3 H  s                  6     -0.679482  1 C  s          
+     8     -0.586622  1 C  py                24      0.366664  5 H  s          
+     4     -0.283041  1 C  py                19      0.187339  3 H  s          
+     9     -0.177823  1 C  pz         
+
+ Vector   21  Occ=0.000000D+00  E= 2.011068D-01
+              MO Center= -1.1D+00,  3.8D-01, -4.9D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.206655  5 H  s                  7      0.769773  1 C  px         
+     6     -0.544264  1 C  s                 20     -0.402262  3 H  s          
+     9      0.321930  1 C  pz                 3      0.311652  1 C  px         
+     8      0.237637  1 C  py                23      0.158212  5 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 2.931174D-01
+              MO Center=  2.2D-01,  5.1D-01, -1.3D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.894760  4 H  s                  6     -1.148969  1 C  s          
+     9      0.948487  1 C  pz                 7     -0.527138  1 C  px         
+     5      0.246082  1 C  pz                 3     -0.150957  1 C  px         
+
+ Vector   23  Occ=0.000000D+00  E= 7.086756D-01
+              MO Center=  9.5D-01, -1.8D+00,  8.6D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.764877  6 Cl s                 34     -1.627645  6 Cl s          
+    26     -0.420456  6 Cl s                  4     -0.231800  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.122121D-01
+              MO Center=  6.4D-01, -1.2D+00,  5.5D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.835830  6 Cl pz                37     -0.766789  6 Cl pz         
+    31     -0.625835  6 Cl px                35      0.570002  6 Cl px         
+     9     -0.537559  1 C  pz                 7      0.358183  1 C  px         
+     5      0.348590  1 C  pz                21     -0.315153  4 H  s          
+     3     -0.271610  1 C  px                29     -0.243249  6 Cl pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.316285D-01
+              MO Center=  8.9D-01, -1.7D+00,  8.1D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.792893  6 Cl px                35     -0.739703  6 Cl px         
+    32      0.693498  6 Cl py                36     -0.646661  6 Cl py         
+    33      0.553988  6 Cl pz                37     -0.516712  6 Cl pz         
+    27     -0.229626  6 Cl px                28     -0.200786  6 Cl py         
+     7     -0.191674  1 C  px                 3      0.182565  1 C  px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.583016D-01
+              MO Center=  7.8D-01, -1.5D+00,  6.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.902917  6 Cl py                36     -0.817116  6 Cl py         
+    31     -0.487406  6 Cl px                35      0.440752  6 Cl px         
+    33     -0.403661  6 Cl pz                 4     -0.380341  1 C  py         
+    37      0.359032  6 Cl pz                28     -0.263261  6 Cl py         
+     5      0.225479  1 C  pz                 8      0.199613  1 C  py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.322593D-01
+              MO Center=  7.6D-02, -2.3D-01,  6.9D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.096644  1 C  pz                 5     -0.655020  1 C  pz         
+     7     -0.573326  1 C  px                33      0.524423  6 Cl pz         
+    37     -0.524742  6 Cl pz                21      0.515753  4 H  s          
+    35      0.418119  6 Cl px                31     -0.398235  6 Cl px         
+     3      0.337351  1 C  px                 6     -0.256599  1 C  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.006645D+00
+              MO Center= -2.8D-02,  4.4D-01, -1.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.919821  1 C  px                 8      0.909740  1 C  py         
+    20     -0.891462  3 H  s                  4     -0.677401  1 C  py         
+     3     -0.639512  1 C  px                24      0.511750  5 H  s          
+     9      0.466767  1 C  pz                19      0.407863  3 H  s          
+     5     -0.337103  1 C  pz                35     -0.322812  6 Cl px         
+
+
+ center of mass
+ --------------
+ x =   1.38516408 y =   0.58011230 z =   1.77216499
+
+ moments of inertia (a.u.)
+ ------------------
+        1778.577257859826         -13.039282400503         -96.991098640255
+         -13.039282400503         263.998989815668        -288.387124998819
+         -96.991098640255        -288.387124998819        1668.475728032226
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.26   1.99  0.40  1.18  1.24  1.46
+    2 F    9     9.99   1.98  0.41  2.48  1.61  3.51
+    3 H    1     0.66   0.25  0.41
+    4 H    1     0.65   0.45  0.20
+    5 H    1     0.65   0.31  0.35
+    6 Cl  17    17.79   2.00  1.96  5.91  1.07  2.91  0.97  2.97
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -3.947975      0.000000     44.812709
+     1   0 1 0     -3.894457      0.000000     20.073885
+     1   0 0 1     -5.923111      0.000000     56.921829
+
+     2   2 0 0    -24.944078      0.000000    105.657223
+     2   1 1 0    -10.648438      0.000000     29.720180
+     2   1 0 1     -9.103429      0.000000    129.073180
+     2   0 2 0    -87.401320      0.000000    776.334301
+     2   0 1 1    -25.671052      0.000000    167.261921
+     2   0 0 2    -35.820508      0.000000    197.300344
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.449597   0.778726  -0.710197    0.059909  -0.099686   0.002285
+   2 F       2.015047   7.832117   3.877781    0.001495   0.003613   0.002358
+   3 H       0.403581   3.170510   0.859571    0.025876   0.091105   0.038049
+   4 H       0.462578   0.974324  -2.585687   -0.008550   0.026541  -0.023451
+   5 H      -3.012745   0.435455  -1.180778   -0.093594   0.004441  -0.035185
+   6 Cl      1.854203  -3.509871   1.717051    0.014864  -0.026015   0.015944
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   9 energy=       -595.418217
+ string: gmax,grms,xrms,xmax=   3.6122977618310750       0.50976992071930871       0.46239280860775750        5.3788207855859280     
+@zts     5   0.462393   5.378821   -595.6511572   -595.5317618   -595.6498342   -592.3090955   -595.0202417    203.3
+ string: Path Energy #                    5
+ string:                     1  -595.65115723478709     
+ string:                     2  -595.43308099376293     
+ string:                     3  -594.08799417401985     
+ string:                     4  -592.30909549861894     
+ string:                     5  -594.95711710971182     
+ string:                     6  -595.53176179220611     
+ string:                     7  -595.62163885842028     
+ string:                     8  -595.54251941464236     
+ string:                     9  -595.41821726919250     
+ string:                    10  -595.64983419772432     
+ string: iteration #                    6
+ string: Damped Verlet step, stepsize=  0.10000000000000001     
+ string: running bead                     2
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.47568030    1.04828630   -0.67334946     2.000
+     2    0.08948086    4.34371201    1.56252380     1.720
+     3    0.09900436    1.97697179    0.42249776     1.300
+     4    0.52769365    0.94834319   -2.30842853     1.300
+     5   -2.16014568    0.67679256   -0.31927988     1.300
+     6    0.52562374   -1.33856104    0.59965775     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     17,     0 )       0
+    2 (     24,     0 )       0
+    3 (      1,     0 )       0
+    4 (     14,     0 )       0
+    5 (     11,     0 )       0
+    6 (     24,     0 )       0
+ number of -cosmo- surface points =       91
+ molecular surface =     87.643 angstrom**2
+ molecular volume  =     54.404 angstrom**3
+ G(cav/disp)       =      1.298 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     203.4s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     203.4s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.3581030364  2.53D-01  6.18D-02    203.5
+                 2     -595.3604921177  1.18D-02  4.07D-03    203.6
+                 3     -595.3605104652  4.72D-04  2.14D-04    203.7
+                 4     -595.3605105066  6.84D-05  3.13D-05    203.9
+                 5     -595.3605105079  1.03D-05  4.58D-06    204.1
+                 6     -595.3605105031  1.56D-06  6.83D-07    204.2
+                 7     -595.3605105043  2.43D-07  1.06D-07    204.4
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.3605105043
+ (electrostatic) solvation energy =       595.3605105043 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.360510504310
+      One-electron energy =  -1056.889576455956
+      Two-electron energy =    346.222230284679
+ Nuclear repulsion energy =    108.314698625793
+             COSMO energy =      6.992137041174
+
+        Time for solution =      0.9s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0524
+    2  -25.8068
+    3  -11.0830
+    4  -10.4605
+    5   -7.9254
+    6   -7.9188
+    7   -7.9186
+    8   -1.2705
+    9   -1.2258
+   10   -0.8716
+   11   -0.6829
+   12   -0.6714
+   13   -0.5201
+   14   -0.4158
+   15   -0.4049
+   16   -0.3510
+   17   -0.3494
+   18   -0.2935
+   19    0.3149
+   20    0.3526
+   21    0.3835
+   22    0.5441
+   23    0.7713
+   24    0.8141
+   25    0.8309
+   26    0.8343
+   27    0.9268
+   28    1.0203
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.270512D+00
+              MO Center=  3.1D-02,  1.5D+00,  5.5D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.655346  2 F  s                  6      0.248181  1 C  s          
+    30      0.225258  6 Cl s                 10     -0.202105  2 F  s          
+    11      0.183448  2 F  s                 26     -0.177311  6 Cl s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.225840D+00
+              MO Center=  4.1D-02,  6.2D-01,  2.9D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.464085  2 F  s                  6     -0.415217  1 C  s          
+    30     -0.375350  6 Cl s                 26      0.297389  6 Cl s          
+    34     -0.196367  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.715699D-01
+              MO Center=  6.8D-03, -1.5D-03,  6.1D-02, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.562965  1 C  s                 34     -0.515953  6 Cl s          
+    30     -0.393171  6 Cl s                 26      0.315255  6 Cl s          
+     1     -0.161532  1 C  s                  2      0.152376  1 C  s          
+    19      0.152763  3 H  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.828995D-01
+              MO Center= -2.8D-01,  3.3D-01, -2.6D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.342544  1 C  px                 7      0.266336  1 C  px         
+    23     -0.234381  5 H  s                 31      0.218173  6 Cl px         
+
+ Vector   12  Occ=2.000000D+00  E=-6.714392D-01
+              MO Center= -3.8D-02,  4.6D-01, -2.7D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.315579  1 C  pz                 9      0.249292  1 C  pz         
+    33      0.223893  6 Cl pz                19      0.200315  3 H  s          
+     4      0.188310  1 C  py                21     -0.183183  4 H  s          
+     8      0.152055  1 C  py         
+
+ Vector   13  Occ=2.000000D+00  E=-5.200918D-01
+              MO Center=  5.6D-02, -1.0D-01,  5.6D-02, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.432238  6 Cl py                34     -0.280276  6 Cl s          
+     4     -0.247324  1 C  py                36      0.231153  6 Cl py         
+    28     -0.199715  6 Cl py                 8     -0.196877  1 C  py         
+    33     -0.184885  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.157768D-01
+              MO Center=  2.0D-01, -1.1D-01,  3.3D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.435455  6 Cl pz                37      0.405435  6 Cl pz         
+    36      0.246993  6 Cl py                32      0.244712  6 Cl py         
+    29     -0.199856  6 Cl pz                31      0.191856  6 Cl px         
+    17      0.189617  2 F  py                35      0.177221  6 Cl px         
+    13      0.161174  2 F  py         
+
+ Vector   15  Occ=2.000000D+00  E=-4.048723D-01
+              MO Center=  1.8D-01, -4.8D-01,  1.9D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.500944  6 Cl px                35      0.487991  6 Cl px         
+    33     -0.256563  6 Cl pz                37     -0.250509  6 Cl pz         
+    27     -0.229943  6 Cl px                 3     -0.158497  1 C  px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.510229D-01
+              MO Center=  4.5D-02,  2.3D+00,  8.0D-01, r^2= 5.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18     -0.419741  2 F  pz                16      0.416628  2 F  px         
+    14     -0.330302  2 F  pz                12      0.328597  2 F  px         
+    17      0.241442  2 F  py                13      0.191581  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.494059D-01
+              MO Center=  5.0D-02,  2.2D+00,  8.1D-01, r^2= 5.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.475814  2 F  px                12      0.376943  2 F  px         
+    20      0.340117  3 H  s                 18      0.337173  2 F  pz         
+    14      0.260935  2 F  pz                17     -0.234747  2 F  py         
+     6     -0.231190  1 C  s                 13     -0.198764  2 F  py         
+     8     -0.153559  1 C  py         
+
+ Vector   18  Occ=2.000000D+00  E=-2.934966D-01
+              MO Center=  4.1D-02,  1.6D+00,  5.8D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.461242  2 F  py                 6      0.378581  1 C  s          
+    13      0.369326  2 F  py                18      0.309037  2 F  pz         
+    14      0.245884  2 F  pz                20     -0.234233  3 H  s          
+    36     -0.221666  6 Cl py                 9      0.214426  1 C  pz         
+     4      0.198711  1 C  py                32     -0.197456  6 Cl py         
+
+ Vector   19  Occ=0.000000D+00  E= 3.148824D-01
+              MO Center= -1.3D-01,  7.8D-03, -3.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.894735  1 C  s                 34     -1.218013  6 Cl s          
+    24     -1.087356  5 H  s                 22     -1.080863  4 H  s          
+    36     -0.922992  6 Cl py                 8     -0.906230  1 C  py         
+    37      0.598170  6 Cl pz                35      0.409246  6 Cl px         
+     4     -0.180881  1 C  py                20     -0.162804  3 H  s          
+
+ Vector   20  Occ=0.000000D+00  E= 3.525793D-01
+              MO Center=  3.7D-02,  2.5D-01, -5.4D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.383195  4 H  s                  9      1.176122  1 C  pz         
+    34     -1.043115  6 Cl s                 36     -0.964448  6 Cl py         
+     8     -0.813854  1 C  py                35      0.416817  6 Cl px         
+    37      0.413734  6 Cl pz                24      0.385388  5 H  s          
+     7      0.262675  1 C  px                30     -0.231997  6 Cl s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.834891D-01
+              MO Center= -7.7D-01,  3.0D-01, -5.1D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      2.330642  5 H  s                  7      1.663452  1 C  px         
+    22     -1.489480  4 H  s                  9     -0.835103  1 C  pz         
+     6     -0.510745  1 C  s                 36     -0.259339  6 Cl py         
+    34     -0.246068  6 Cl s                  3      0.235757  1 C  px         
+    37      0.234424  6 Cl pz                20      0.201503  3 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 5.441068D-01
+              MO Center=  1.1D-01,  6.3D-01,  2.2D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      3.595343  3 H  s                  6     -2.315310  1 C  s          
+     9     -1.450225  1 C  pz                 8     -1.251086  1 C  py         
+     7     -0.912811  1 C  px                30     -0.624475  6 Cl s          
+    34      0.610606  6 Cl s                 24     -0.592161  5 H  s          
+    15     -0.546179  2 F  s                 22     -0.320166  4 H  s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.713252D-01
+              MO Center=  3.5D-01, -8.8D-01,  3.6D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.996885  6 Cl s                 30     -0.860635  6 Cl s          
+    32      0.849914  6 Cl py                36     -0.739199  6 Cl py         
+     8      0.511437  1 C  py                33     -0.384267  6 Cl pz         
+    31     -0.354442  6 Cl px                 6      0.320979  1 C  s          
+    35      0.312912  6 Cl px                37      0.308759  6 Cl pz         
+
+ Vector   24  Occ=0.000000D+00  E= 8.141162D-01
+              MO Center=  5.7D-02, -7.5D-01, -1.1D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.290540  6 Cl s                 37     -1.106486  6 Cl pz         
+    30     -0.924005  6 Cl s                 33      0.894616  6 Cl pz         
+    35     -0.609052  6 Cl px                20     -0.523412  3 H  s          
+    31      0.439556  6 Cl px                24     -0.408631  5 H  s          
+    22     -0.371532  4 H  s                 32      0.356773  6 Cl py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.309380D-01
+              MO Center=  4.2D-01, -5.1D-01,  3.9D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.989010  6 Cl px                35     -0.916528  6 Cl px         
+    37      0.624611  6 Cl pz                34     -0.542998  6 Cl s          
+    20      0.511443  3 H  s                  9     -0.434547  1 C  pz         
+    33     -0.425143  6 Cl pz                30      0.417085  6 Cl s          
+    22      0.403158  4 H  s                 36     -0.402360  6 Cl py         
+
+ Vector   26  Occ=0.000000D+00  E= 8.343047D-01
+              MO Center= -4.3D-01, -1.9D-02, -5.7D-02, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.263207  6 Cl s                 30     -0.918276  6 Cl s          
+    20     -0.882086  3 H  s                 35     -0.739056  6 Cl px         
+     8      0.732855  1 C  py                 7      0.680249  1 C  px         
+     9      0.595234  1 C  pz                36      0.499039  6 Cl py         
+    33     -0.479159  6 Cl pz                24     -0.461501  5 H  s          
+
+ Vector   27  Occ=0.000000D+00  E= 9.267749D-01
+              MO Center=  3.4D-01,  5.5D-01,  2.6D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.147537  3 H  s                 34     -1.444233  6 Cl s          
+    36     -1.088349  6 Cl py                30      0.951422  6 Cl s          
+     6     -0.708374  1 C  s                  7      0.621431  1 C  px         
+    15     -0.480406  2 F  s                 32      0.432837  6 Cl py         
+     4     -0.412000  1 C  py                19     -0.381865  3 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.020302D+00
+              MO Center= -2.1D-01,  7.0D-01, -3.5D-02, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.449900  1 C  px                 9     -1.422550  1 C  pz         
+    24      0.709352  5 H  s                 20     -0.661680  3 H  s          
+    22     -0.599653  4 H  s                  5      0.590130  1 C  pz         
+    21     -0.565492  4 H  s                 34      0.509776  6 Cl s          
+    23      0.407743  5 H  s                 36      0.406194  6 Cl py         
+
+
+ center of mass
+ --------------
+ x =   0.18592123 y =   0.75264273 z =   0.58489216
+
+ moments of inertia (a.u.)
+ ------------------
+         446.977547297960          33.628701250354          -9.529103345452
+          33.628701250354          61.588041384048         -60.452926549805
+          -9.529103345452         -60.452926549805         415.663628847990
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     7.00   1.99  0.40  1.93  1.23  1.45
+    2 F    9     9.82   1.98  0.42  2.49  1.56  3.37
+    3 H    1     0.58   0.56  0.02
+    4 H    1     0.78   0.50  0.28
+    5 H    1     0.76   0.55  0.21
+    6 Cl  17    17.06   2.00  1.96  5.91  1.11  3.14  0.85  2.10
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.384750      0.000000      5.353402
+     1   0 1 0     -2.884238      0.000000     26.229696
+     1   0 0 1     -1.638879      0.000000     18.011589
+
+     2   2 0 0    -19.050741      0.000000     11.080949
+     2   1 1 0      0.238697      0.000000    -12.220441
+     2   1 0 1     -0.870185      0.000000      8.051819
+     2   0 2 0    -36.643415      0.000000    212.129428
+     2   0 1 1     -5.135881      0.000000     41.633665
+     2   0 0 2    -21.526613      0.000000     36.416029
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.475680   1.048286  -0.673349    0.080884   0.114365   0.340582
+   2 F       0.089481   4.343712   1.562524   -0.008896  -0.083922  -0.055098
+   3 H       0.099004   1.976972   0.422498   -0.123547  -0.298900  -0.224161
+   4 H       0.527694   0.948343  -2.308429    0.012438  -0.038966   0.068925
+   5 H      -2.160146   0.676793  -0.319280    0.178841  -0.026178   0.025895
+   6 Cl      0.525624  -1.338561   0.599658   -0.139720   0.333602  -0.156144
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   2 energy=       -595.360511
+ string: running bead                     3
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.52086196    1.10844704   -0.72761992     2.000
+     2   -0.35956341    3.19699768    1.18600815     1.720
+     3    0.17400429    1.74711296    0.21801649     1.300
+     4    0.57178764    0.93499881   -2.20651680     1.300
+     5   -1.79135089    0.81728715    0.41482129     1.300
+     6    0.24046490   -0.58239895    0.38904993     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     17,     0 )       0
+    2 (     22,     0 )       0
+    3 (      1,     0 )       0
+    4 (     11,     0 )       0
+    5 (      8,     0 )       0
+    6 (     21,     0 )       0
+ number of -cosmo- surface points =       80
+ molecular surface =     79.391 angstrom**2
+ molecular volume  =     49.903 angstrom**3
+ G(cav/disp)       =      1.257 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     204.6s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     204.6s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -593.8731618120  6.31D-01  1.61D-01    204.6
+                 2     -593.8930378295  1.46D-01  5.20D-02    204.7
+                 3     -593.8936253285  9.10D-03  4.56D-03    204.8
+                 4     -593.8936555077  7.38D-04  1.82D-04    205.0
+                 5     -593.8936556168  1.21D-04  3.44D-05    205.2
+                 6     -593.8936556209  2.01D-05  6.40D-06    205.5
+                 7     -593.8936556205  3.39D-06  1.15D-06    205.7
+                 8     -593.8936556114  5.71D-07  2.07D-07    205.8
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -593.8936556114
+ (electrostatic) solvation energy =       593.8936556114 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -593.893655611371
+      One-electron energy =  -1131.956455356443
+      Two-electron energy =    382.887502181373
+ Nuclear repulsion energy =    147.621305091348
+             COSMO energy =      7.553992472351
+
+        Time for solution =      1.3s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0618
+    2  -25.8743
+    3  -11.0407
+    4  -10.5047
+    5   -7.9731
+    6   -7.9542
+    7   -7.9528
+    8   -1.6380
+    9   -1.3682
+   10   -0.8732
+   11   -0.8603
+   12   -0.7455
+   13   -0.5656
+   14   -0.4596
+   15   -0.4378
+   16   -0.3968
+   17   -0.2715
+   18   -0.1126
+   19    0.3156
+   20    0.3796
+   21    0.4322
+   22    0.5616
+   23    0.7011
+   24    0.7192
+   25    0.8547
+   26    0.8705
+   27    0.8847
+   28    1.2846
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    9  Occ=2.000000D+00  E=-1.368246D+00
+              MO Center= -1.4D-01,  9.7D-01,  2.9D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.646489  2 F  s                 30     -0.321988  6 Cl s          
+     6     -0.272058  1 C  s                 26      0.258490  6 Cl s          
+    10     -0.197035  2 F  s                 11      0.179078  2 F  s          
+     4      0.162308  1 C  py         
+
+ Vector   10  Occ=2.000000D+00  E=-8.732170D-01
+              MO Center= -2.0D-01,  5.4D-01,  8.2D-02, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.321260  6 Cl s                 15      0.295145  2 F  s          
+     6     -0.281910  1 C  s                  3     -0.268338  1 C  px         
+    19     -0.254134  3 H  s                 31     -0.233040  6 Cl px         
+    30      0.195720  6 Cl s                  7     -0.176571  1 C  px         
+     4     -0.162762  1 C  py                26     -0.152153  6 Cl s          
+
+ Vector   11  Occ=2.000000D+00  E=-8.603325D-01
+              MO Center= -6.9D-02,  4.8D-01, -7.0D-02, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.314923  2 F  s                 34      0.257176  6 Cl s          
+     5     -0.255328  1 C  pz                33     -0.199304  6 Cl pz         
+    30      0.192462  6 Cl s                 23     -0.186995  5 H  s          
+     9     -0.182286  1 C  pz                31      0.169375  6 Cl px         
+     3      0.162553  1 C  px                26     -0.156821  6 Cl s          
+
+ Vector   12  Occ=2.000000D+00  E=-7.455086D-01
+              MO Center=  6.3D-02,  4.8D-02,  6.4D-02, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.679191  6 Cl s                  6     -0.591422  1 C  s          
+    30      0.286850  6 Cl s                 33      0.272127  6 Cl pz         
+    26     -0.234712  6 Cl s                 31      0.187046  6 Cl px         
+
+ Vector   13  Occ=2.000000D+00  E=-5.655842D-01
+              MO Center= -1.1D-01,  6.0D-01,  1.3D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.381369  6 Cl py                34     -0.342920  6 Cl s          
+    18      0.306521  2 F  pz                14      0.260975  2 F  pz         
+     4     -0.242632  1 C  py                20      0.207376  3 H  s          
+    28     -0.183898  6 Cl py                 6     -0.182365  1 C  s          
+     8     -0.177360  1 C  py                36      0.156060  6 Cl py         
+
+ Vector   14  Occ=2.000000D+00  E=-4.596045D-01
+              MO Center= -1.3D-01,  1.4D+00,  5.0D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.400963  2 F  px                20      0.355694  3 H  s          
+    12      0.337147  2 F  px                18     -0.304297  2 F  pz         
+    14     -0.250947  2 F  pz                17      0.247820  2 F  py         
+    31     -0.216690  6 Cl px                13      0.192607  2 F  py         
+    35     -0.177055  6 Cl px                24     -0.159100  5 H  s          
+
+ Vector   15  Occ=2.000000D+00  E=-4.377560D-01
+              MO Center= -1.6D-01,  1.2D+00,  3.2D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.401038  3 H  s                 16      0.347702  2 F  px         
+    17     -0.301217  2 F  py                12      0.296639  2 F  px         
+     6     -0.254697  1 C  s                 13     -0.235862  2 F  py         
+    18      0.235826  2 F  pz                 9     -0.228894  1 C  pz         
+    14      0.206903  2 F  pz                 5     -0.190862  1 C  pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.968418D-01
+              MO Center= -1.6D-02,  4.9D-01,  1.6D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.443935  6 Cl pz                17      0.396791  2 F  py         
+    37      0.369614  6 Cl pz                13      0.300839  2 F  py         
+    32      0.209534  6 Cl py                29     -0.199292  6 Cl pz         
+    36      0.184527  6 Cl py                22      0.174856  4 H  s          
+
+ Vector   17  Occ=2.000000D+00  E=-2.714811D-01
+              MO Center= -1.2D-01,  1.4D-01,  1.2D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.628441  6 Cl px                31      0.452289  6 Cl px         
+     7     -0.412329  1 C  px                 3     -0.303465  1 C  px         
+    20      0.281849  3 H  s                 24      0.282252  5 H  s          
+    16      0.230407  2 F  px                37     -0.210397  6 Cl pz         
+    23      0.204523  5 H  s                 27     -0.199917  6 Cl px         
+
+ Vector   18  Occ=2.000000D+00  E=-1.125801D-01
+              MO Center= -1.1D-01,  7.4D-01,  1.8D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.648739  6 Cl py                34      0.460784  6 Cl s          
+    18     -0.442939  2 F  pz                 6     -0.438969  1 C  s          
+    15      0.381044  2 F  s                  4     -0.346114  1 C  py         
+    24     -0.328793  5 H  s                 17     -0.315937  2 F  py         
+     8     -0.311593  1 C  py                 9     -0.311050  1 C  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 3.156030D-01
+              MO Center= -5.8D-03,  3.7D-01, -6.9D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.366215  1 C  s                 22     -1.456919  4 H  s          
+    24     -0.910996  5 H  s                 34     -0.702861  6 Cl s          
+     9     -0.539992  1 C  pz                37      0.538826  6 Cl pz         
+    36     -0.386554  6 Cl py                 8     -0.365820  1 C  py         
+    20      0.263814  3 H  s                 30      0.176173  6 Cl s          
+
+ Vector   20  Occ=0.000000D+00  E= 3.796309D-01
+              MO Center= -5.7D-01,  2.7D-01, -1.9D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      2.509496  5 H  s                 22     -2.070051  4 H  s          
+     9     -1.805341  1 C  pz                 6     -1.427347  1 C  s          
+     7      1.268892  1 C  px                34      0.784932  6 Cl s          
+    36      0.566162  6 Cl py                37     -0.299763  6 Cl pz         
+     8      0.262462  1 C  py                35     -0.232549  6 Cl px         
+
+ Vector   21  Occ=0.000000D+00  E= 4.321812D-01
+              MO Center=  2.6D-02, -1.5D-01,  1.3D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      3.902083  1 C  s                 34     -3.717959  6 Cl s          
+    36     -1.924253  6 Cl py                37      1.442982  6 Cl pz         
+     7      1.387929  1 C  px                24      1.321910  5 H  s          
+     8     -1.212746  1 C  py                20     -1.214448  3 H  s          
+    35      1.081955  6 Cl px                 9      0.840856  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 5.615815D-01
+              MO Center=  1.4D-01,  2.2D-01,  5.3D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      5.285738  3 H  s                  6     -2.476755  1 C  s          
+    34     -1.897924  6 Cl s                  8     -1.638988  1 C  py         
+    36     -1.540873  6 Cl py                 9     -1.105409  1 C  pz         
+     7     -0.825747  1 C  px                15     -0.696515  2 F  s          
+    37      0.517217  6 Cl pz                35      0.393521  6 Cl px         
+
+ Vector   23  Occ=0.000000D+00  E= 7.010885D-01
+              MO Center= -3.0D-01,  6.6D-01, -5.5D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.328293  1 C  s                  8     -1.263574  1 C  py         
+    30     -0.864715  6 Cl s                 24     -0.656490  5 H  s          
+    33      0.571130  6 Cl pz                20     -0.543406  3 H  s          
+     9      0.477928  1 C  pz                22     -0.433495  4 H  s          
+     4      0.360681  1 C  py                31      0.345395  6 Cl px         
+
+ Vector   24  Occ=0.000000D+00  E= 7.191505D-01
+              MO Center=  1.3D-03,  5.3D-01, -2.1D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.384897  3 H  s                 22     -0.678037  4 H  s          
+     6      0.635528  1 C  s                 34     -0.559100  6 Cl s          
+    24     -0.540251  5 H  s                  7      0.508254  1 C  px         
+    32     -0.510166  6 Cl py                31     -0.503853  6 Cl px         
+     8     -0.479441  1 C  py                15     -0.471645  2 F  s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.546724D-01
+              MO Center=  1.5D-01, -2.8D-01,  1.3D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      1.214539  6 Cl pz                33     -0.833119  6 Cl pz         
+    24     -0.754649  5 H  s                 22      0.715048  4 H  s          
+     8     -0.673082  1 C  py                35     -0.640898  6 Cl px         
+    36      0.628114  6 Cl py                32     -0.600666  6 Cl py         
+    31      0.521921  6 Cl px                29      0.234139  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.705128D-01
+              MO Center=  1.5D-01, -3.9D-02,  9.1D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.452489  3 H  s                 35     -1.136175  6 Cl px         
+    36     -1.079706  6 Cl py                34     -0.995384  6 Cl s          
+    24     -0.889845  5 H  s                 31      0.881254  6 Cl px         
+     9      0.682265  1 C  pz                 6      0.437847  1 C  s          
+    15     -0.427363  2 F  s                 32      0.391739  6 Cl py         
+
+ Vector   27  Occ=0.000000D+00  E= 8.846542D-01
+              MO Center=  1.8D-02, -1.8D-01,  3.3D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      4.857550  6 Cl s                 20     -3.322133  3 H  s          
+    30     -1.736577  6 Cl s                  8      1.726215  1 C  py         
+    36      1.219618  6 Cl py                24     -0.944254  5 H  s          
+    35     -0.623557  6 Cl px                32      0.543850  6 Cl py         
+    33     -0.454213  6 Cl pz                15      0.444875  2 F  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.284577D+00
+              MO Center= -2.6D-01,  7.1D-01, -4.0D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      3.136805  1 C  pz                 7     -2.725324  1 C  px         
+    24     -2.618589  5 H  s                 22      2.346619  4 H  s          
+    20      0.776840  3 H  s                  5     -0.719857  1 C  pz         
+     3      0.697884  1 C  px                15     -0.664682  2 F  s          
+    33     -0.387470  6 Cl pz                21      0.311766  4 H  s          
+
+
+ center of mass
+ --------------
+ x =  -0.08300293 y =   0.82909935 z =   0.37424529
+
+ moments of inertia (a.u.)
+ ------------------
+         211.824365539222          29.547079588810           0.121578922370
+          29.547079588810          44.687379116750         -31.673349623401
+           0.121578922370         -31.673349623401         188.842102507706
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.75   1.99  0.44  2.47  0.82  1.03
+    2 F    9     9.65   1.99  0.43  2.53  1.56  3.15
+    3 H    1     0.77   0.69  0.08
+    4 H    1     0.78   0.50  0.29
+    5 H    1     0.94   0.59  0.35
+    6 Cl  17    17.10   2.00  1.96  5.91  1.13  3.26  0.98  1.86
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0      0.186977      0.000000     -3.318898
+     1   0 1 0     -1.632961      0.000000     29.022278
+     1   0 0 1     -0.857962      0.000000     11.348524
+
+     2   2 0 0    -19.732028      0.000000      7.340509
+     2   1 1 0      1.672581      0.000000    -16.816011
+     2   1 0 1     -0.992514      0.000000     -1.940484
+     2   0 2 0    -28.323849      0.000000    109.719867
+     2   0 1 1     -1.757668      0.000000     24.090757
+     2   0 0 2    -20.840187      0.000000     23.497564
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.520862   1.108447  -0.727620    0.835167  -0.424384   1.572296
+   2 F      -0.359563   3.196998   1.186008    0.033722  -0.651716  -0.524745
+   3 H       0.174004   1.747113   0.218016   -0.462121  -0.489618  -0.297716
+   4 H       0.571788   0.934999  -2.206517    0.028356  -0.092780   0.155387
+   5 H      -1.791351   0.817287   0.414821    0.348532  -0.135433   0.038767
+   6 Cl      0.240465  -0.582399   0.389050   -0.783657   1.793932  -0.943989
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   3 energy=       -593.893656
+ string: running bead                     4
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.59260609    0.96413119   -0.87424361     2.000
+     2    0.59165521    3.89948450    2.06241795     1.720
+     3   -0.09279649    2.19566741    0.08789753     1.300
+     4    0.60919401    0.95095479   -2.23798859     1.300
+     5   -1.86003491    0.80446936    0.44873313     1.300
+     6    0.46395368   -0.99924333    0.71100788     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     21,     0 )       0
+    2 (     25,     0 )       0
+    3 (      2,     0 )       0
+    4 (     12,     0 )       0
+    5 (     10,     0 )       0
+    6 (     22,     0 )       0
+ number of -cosmo- surface points =       92
+ molecular surface =     89.279 angstrom**2
+ molecular volume  =     55.731 angstrom**3
+ G(cav/disp)       =      1.306 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     206.1s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     206.1s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -594.2177240396  4.73D+00  1.58D+00    206.1
+                 2     -595.0503500724  2.59D+00  1.40D+00    206.2
+                 3     -595.1896975534  1.44D+00  8.79D-01    206.3
+                 4     -595.2231243807  7.76D-01  5.10D-01    206.4
+                 5     -595.2293972829  3.34D-01  2.22D-01    206.5
+                 6     -595.2306229006  1.73D-01  1.17D-01    206.6
+                 7     -595.2308142374  9.78D-03  5.08D-03    206.7
+                 8     -595.2308345229  5.54D-04  2.69D-04    206.8
+                 9     -595.2308345807  5.99D-05  2.60D-05    207.1
+                10     -595.2308345808  7.36D-06  3.07D-06    207.3
+                11     -595.2308345821  9.97D-07  4.83D-07    207.5
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.2308345821
+ (electrostatic) solvation energy =       595.2308345821 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.230834582123
+      One-electron energy =  -1068.062804143348
+      Two-electron energy =    351.658596161280
+ Nuclear repulsion energy =    114.070632761125
+             COSMO energy =      7.102740638820
+
+        Time for solution =      1.4s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0550
+    2  -25.8249
+    3  -11.0829
+    4  -10.4681
+    5   -7.9333
+    6   -7.9257
+    7   -7.9247
+    8   -1.3178
+    9   -1.2545
+   10   -0.8745
+   11   -0.7563
+   12   -0.6325
+   13   -0.5151
+   14   -0.4135
+   15   -0.3745
+   16   -0.3631
+   17   -0.3577
+   18   -0.2986
+   19    0.2769
+   20    0.3460
+   21    0.4022
+   22    0.5807
+   23    0.7486
+   24    0.8038
+   25    0.8255
+   26    0.8439
+   27    0.9227
+   28    1.1445
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.317822D+00
+              MO Center= -1.5D-03,  3.9D-01,  2.0D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.409204  1 C  s                 30      0.373682  6 Cl s          
+    15      0.322094  2 F  s                 26     -0.295393  6 Cl s          
+    34      0.151709  6 Cl s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.254527D+00
+              MO Center=  2.5D-01,  1.7D+00,  9.0D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.739268  2 F  s                  6     -0.247233  1 C  s          
+    10     -0.230158  2 F  s                 11      0.211735  2 F  s          
+    30     -0.203131  6 Cl s                 26      0.155699  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.745491D-01
+              MO Center=  2.7D-02,  8.1D-02,  1.1D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -0.547065  6 Cl s                  6      0.531792  1 C  s          
+    30     -0.404715  6 Cl s                 26      0.323413  6 Cl s          
+    19      0.169679  3 H  s          
+
+ Vector   11  Occ=2.000000D+00  E=-7.563273D-01
+              MO Center= -1.1D-01,  3.3D-01, -4.4D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5     -0.253007  1 C  pz                 3      0.249684  1 C  px         
+     7      0.238580  1 C  px                 9     -0.228031  1 C  pz         
+    21      0.217458  4 H  s                 23     -0.189429  5 H  s          
+    31      0.173576  6 Cl px                33     -0.156648  6 Cl pz         
+     6      0.155586  1 C  s          
+
+ Vector   12  Occ=2.000000D+00  E=-6.325492D-01
+              MO Center=  1.8D-02,  2.5D-01,  9.9D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.283588  1 C  py                31      0.266349  6 Cl px         
+    33      0.257886  6 Cl pz                34      0.234185  6 Cl s          
+     8      0.222455  1 C  py                19      0.184915  3 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-5.150729D-01
+              MO Center= -8.4D-02, -9.5D-02, -3.2D-02, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.440959  6 Cl py                36      0.258649  6 Cl py         
+    34     -0.246949  6 Cl s                 33     -0.219208  6 Cl pz         
+     9      0.216529  1 C  pz                28     -0.204672  6 Cl py         
+     5      0.197783  1 C  pz                 4     -0.182309  1 C  py         
+     7      0.160377  1 C  px                 3      0.155023  1 C  px         
+
+ Vector   14  Occ=2.000000D+00  E=-4.134600D-01
+              MO Center=  2.3D-01,  2.2D-01,  4.1D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.414136  6 Cl pz                37      0.387612  6 Cl pz         
+    36      0.270995  6 Cl py                18      0.256021  2 F  pz         
+    32      0.243155  6 Cl py                14      0.217253  2 F  pz         
+    20     -0.204946  3 H  s                 29     -0.189527  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-3.745046D-01
+              MO Center=  1.3D-01,  5.3D-01,  5.2D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.455436  6 Cl px                31      0.443585  6 Cl px         
+    18      0.336192  2 F  pz                14      0.276705  2 F  pz         
+     7     -0.206400  1 C  px                24      0.203949  5 H  s          
+    27     -0.200977  6 Cl px                20     -0.182267  3 H  s          
+     3     -0.176275  1 C  px                 6      0.158900  1 C  s          
+
+ Vector   16  Occ=2.000000D+00  E=-3.631302D-01
+              MO Center=  2.8D-01,  1.9D+00,  1.0D+00, r^2= 9.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.570662  2 F  px                12      0.451655  2 F  px         
+    17      0.193936  2 F  py                13      0.153656  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.576564D-01
+              MO Center=  3.0D-01,  1.9D+00,  1.0D+00, r^2= 9.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.566610  2 F  py                13      0.448148  2 F  py         
+    16     -0.215841  2 F  px                12     -0.170924  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-2.986464D-01
+              MO Center=  7.2D-02,  9.7D-01,  4.3D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.392467  2 F  pz                 6      0.331528  1 C  s          
+    14      0.315125  2 F  pz                 8      0.279410  1 C  py         
+     7      0.263553  1 C  px                 9      0.248523  1 C  pz         
+    36     -0.247961  6 Cl py                35     -0.236552  6 Cl px         
+    20     -0.227917  3 H  s                  4      0.212204  1 C  py         
+
+ Vector   19  Occ=0.000000D+00  E= 2.769434D-01
+              MO Center= -4.0D-01,  4.4D-01, -4.6D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.699363  1 C  s                 24     -1.334039  5 H  s          
+    22     -1.126149  4 H  s                  7     -0.331364  1 C  px         
+     9     -0.303341  1 C  pz                20      0.249341  3 H  s          
+    30      0.181547  6 Cl s                 37      0.181108  6 Cl pz         
+    23     -0.164042  5 H  s          
+
+ Vector   20  Occ=0.000000D+00  E= 3.459941D-01
+              MO Center=  6.8D-02, -1.5D-01,  9.7D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.491582  1 C  s                 34     -1.953816  6 Cl s          
+    36     -1.302119  6 Cl py                37      1.102800  6 Cl pz         
+     8     -0.988363  1 C  py                 9      0.935380  1 C  pz         
+     7      0.741906  1 C  px                35      0.704418  6 Cl px         
+    20     -0.443354  3 H  s                  4     -0.208629  1 C  py         
+
+ Vector   21  Occ=0.000000D+00  E= 4.022161D-01
+              MO Center= -2.7D-01,  4.2D-01, -5.6D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      2.473646  4 H  s                 24     -2.358506  5 H  s          
+     9      1.644093  1 C  pz                 7     -1.552742  1 C  px         
+     3     -0.183528  1 C  px                 5      0.184307  1 C  pz         
+     6     -0.172590  1 C  s          
+
+ Vector   22  Occ=0.000000D+00  E= 5.807450D-01
+              MO Center= -8.3D-02,  5.6D-01, -1.2D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      3.165950  3 H  s                  6     -2.130354  1 C  s          
+     8     -1.572340  1 C  py                 9     -0.970729  1 C  pz         
+    30     -0.678266  6 Cl s                 15     -0.564962  2 F  s          
+     7     -0.365275  1 C  px                34      0.280579  6 Cl s          
+    18      0.276145  2 F  pz                17      0.225873  2 F  py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.485671D-01
+              MO Center= -3.0D-02,  7.0D-02, -2.1D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.934946  6 Cl py                37     -0.791526  6 Cl pz         
+    34      0.675173  6 Cl s                 33      0.653493  6 Cl pz         
+    24     -0.593851  5 H  s                 32     -0.574317  6 Cl py         
+    20     -0.563610  3 H  s                 35     -0.492418  6 Cl px         
+    30     -0.436935  6 Cl s                  8     -0.371139  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.037649D-01
+              MO Center=  1.6D-01, -7.5D-01,  6.5D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      2.047446  6 Cl s                 20     -1.421538  3 H  s          
+    30     -1.397586  6 Cl s                  8      0.862436  1 C  py         
+    32      0.768249  6 Cl py                37     -0.658283  6 Cl pz         
+     6      0.528387  1 C  s                 24     -0.291079  5 H  s          
+    36     -0.289084  6 Cl py                35     -0.276529  6 Cl px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.254717D-01
+              MO Center=  4.6D-01, -4.8D-01,  2.7D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35     -1.192607  6 Cl px                31      1.116434  6 Cl px         
+    22      0.431675  4 H  s                 37      0.423557  6 Cl pz         
+    34     -0.364570  6 Cl s                 36     -0.360123  6 Cl py         
+    27     -0.315990  6 Cl px                24     -0.281880  5 H  s          
+    30      0.281285  6 Cl s                 32      0.279292  6 Cl py         
+
+ Vector   26  Occ=0.000000D+00  E= 8.438924D-01
+              MO Center=  1.2D-01, -6.0D-02,  7.5D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.645924  6 Cl s                 20     -1.170956  3 H  s          
+    36      1.011167  6 Cl py                30     -0.998515  6 Cl s          
+    33     -0.887899  6 Cl pz                37      0.651746  6 Cl pz         
+    24     -0.499406  5 H  s                 32     -0.467626  6 Cl py         
+     8      0.458435  1 C  py                35     -0.303691  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.227306D-01
+              MO Center= -3.5D-01,  6.0D-01, -3.8D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.995273  3 H  s                 24     -0.742526  5 H  s          
+     7      0.569049  1 C  px                22     -0.563301  4 H  s          
+    35     -0.512355  6 Cl px                34      0.498702  6 Cl s          
+     3     -0.476306  1 C  px                 8      0.474301  1 C  py         
+    19     -0.463786  3 H  s                 23      0.391493  5 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.144538D+00
+              MO Center= -2.3D-01,  3.9D-01, -3.4D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      2.188004  6 Cl s                  8      1.403393  1 C  py         
+    36      1.083185  6 Cl py                 9     -1.032808  1 C  pz         
+    37     -0.813950  6 Cl pz                30     -0.752958  6 Cl s          
+    22     -0.683806  4 H  s                 20     -0.674917  3 H  s          
+     4     -0.625530  1 C  py                 5      0.622868  1 C  pz         
+
+
+ center of mass
+ --------------
+ x =   0.27538491 y =   0.79276105 z =   0.75140788
+
+ moments of inertia (a.u.)
+ ------------------
+         371.989392891678          -4.573098029595         -24.435488390025
+          -4.573098029595          90.995177009820         -75.149731468110
+         -24.435488390025         -75.149731468110         315.052814090862
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     7.20   1.99  0.39  2.02  1.12  1.69
+    2 F    9     9.81   1.98  0.42  2.49  1.56  3.36
+    3 H    1     0.60   0.52  0.08
+    4 H    1     0.68   0.49  0.19
+    5 H    1     0.70   0.49  0.21
+    6 Cl  17    17.00   2.00  1.96  5.91  1.12  3.18  0.86  1.98
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.523774      0.000000      8.312836
+     1   0 1 0     -2.517803      0.000000     27.844103
+     1   0 0 1     -1.766900      0.000000     23.702076
+
+     2   2 0 0    -20.008118      0.000000     12.756355
+     2   1 1 0     -1.308163      0.000000      8.334233
+     2   1 0 1     -2.797506      0.000000     17.492341
+     2   0 2 0    -32.848444      0.000000    165.777832
+     2   0 1 1     -6.043695      0.000000     53.671760
+     2   0 0 2    -23.311207      0.000000     56.679649
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.592606   0.964131  -0.874244    0.166240  -0.037217   0.247287
+   2 F       0.591655   3.899484   2.062418   -0.013311  -0.035509  -0.046210
+   3 H      -0.092796   2.195667   0.087898   -0.093836  -0.271887  -0.099303
+   4 H       0.609194   0.950955  -2.237989   -0.005110  -0.030818   0.148582
+   5 H      -1.860035   0.804469   0.448733    0.211259  -0.064634   0.030888
+   6 Cl      0.463954  -0.999243   0.711008   -0.265242   0.440065  -0.281244
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   4 energy=       -595.230835
+ string: running bead                     5
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.55322989    0.80511553   -0.84693880     2.000
+     2    1.39123713    5.06704745    2.78092455     1.720
+     3   -0.10630189    2.48737036    0.25944939     1.300
+     4    0.60847855    0.95203765   -2.24175348     1.300
+     5   -2.04520004    0.80017986    0.23982803     1.300
+     6    0.89196955   -1.89094204    1.16645537     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     23,     0 )       0
+    2 (     29,     0 )       0
+    3 (     11,     0 )       0
+    4 (     12,     0 )       0
+    5 (     11,     0 )       0
+    6 (     25,     0 )       0
+ number of -cosmo- surface points =      111
+ molecular surface =    109.009 angstrom**2
+ molecular volume  =     67.505 angstrom**3
+ G(cav/disp)       =      1.405 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     207.7s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     207.7s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.2561521404  2.75D+00  1.15D+00    207.7
+                 2     -595.5100890165  1.46D+00  6.55D-01    207.8
+                 3     -595.5457295055  5.92D-01  2.79D-01    207.9
+                 4     -595.5522749944  2.30D-01  1.04D-01    208.0
+                 5     -595.5532071556  2.96D-02  7.13D-03    208.1
+                 6     -595.5533003302  1.30D-03  5.99D-04    208.2
+                 7     -595.5533007374  2.45D-04  1.53D-04    208.4
+                 8     -595.5533007516  5.02D-05  3.32D-05    208.7
+                 9     -595.5533007529  1.05D-05  7.10D-06    208.9
+                10     -595.5533007464  2.22D-06  1.51D-06    209.0
+                11     -595.5533007492  4.66D-07  3.20D-07    209.1
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5533007492
+ (electrostatic) solvation energy =       595.5533007492 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.553300749174
+      One-electron energy =  -1011.251227055753
+      Two-electron energy =    323.423925264675
+ Nuclear repulsion energy =     85.644286499272
+             COSMO energy =      6.629714542632
+
+        Time for solution =      1.5s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0726
+    2  -25.8001
+    3  -11.2071
+    4  -10.4663
+    5   -7.9301
+    6   -7.9267
+    7   -7.9266
+    8   -1.2273
+    9   -1.1061
+   10   -0.9422
+   11   -0.7221
+   12   -0.5460
+   13   -0.4768
+   14   -0.4375
+   15   -0.4159
+   16   -0.3387
+   17   -0.3382
+   18   -0.3215
+   19    0.1641
+   20    0.2849
+   21    0.3783
+   22    0.3937
+   23    0.7308
+   24    0.8109
+   25    0.8315
+   26    0.8643
+   27    0.9353
+   28    1.0268
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.227252D+00
+              MO Center=  7.4D-01,  2.7D+00,  1.5D+00, r^2= 3.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.832039  2 F  s                 10     -0.253588  2 F  s          
+    11      0.228937  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.106124D+00
+              MO Center=  1.6D-01, -3.9D-01,  2.4D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.454184  6 Cl s                  6      0.392822  1 C  s          
+    26     -0.361299  6 Cl s                 34      0.349095  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.421853D-01
+              MO Center= -1.8D-03, -4.9D-03,  3.1D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.504128  1 C  s                 34     -0.397237  6 Cl s          
+    30     -0.363889  6 Cl s                 26      0.298163  6 Cl s          
+     2      0.170094  1 C  s                  1     -0.166666  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-7.220762D-01
+              MO Center= -2.2D-01,  4.1D-01, -5.3D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5     -0.290471  1 C  pz                 3      0.288047  1 C  px         
+     9     -0.258106  1 C  pz                 7      0.253432  1 C  px         
+    21      0.245329  4 H  s                 23     -0.202777  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.459681D-01
+              MO Center= -5.4D-02,  2.3D-01, -1.3D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.293494  1 C  py                 8      0.268805  1 C  py         
+    19      0.215102  3 H  s                 33      0.207892  6 Cl pz         
+    31      0.195702  6 Cl px                20      0.188326  3 H  s          
+    37      0.158169  6 Cl pz                35      0.150581  6 Cl px         
+
+ Vector   13  Occ=2.000000D+00  E=-4.767613D-01
+              MO Center=  2.1D-01, -6.1D-01,  3.0D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.463689  6 Cl py                36      0.370537  6 Cl py         
+    28     -0.217836  6 Cl py                 9      0.186358  1 C  pz         
+    33     -0.176138  6 Cl pz                 7      0.155663  1 C  px         
+     3      0.150354  1 C  px         
+
+ Vector   14  Occ=2.000000D+00  E=-4.374974D-01
+              MO Center=  4.6D-01, -9.6D-01,  5.9D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.413245  6 Cl pz                31      0.403654  6 Cl px         
+    37     -0.379751  6 Cl pz                35      0.372609  6 Cl px         
+    29      0.191708  6 Cl pz                27     -0.187296  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-4.158948D-01
+              MO Center=  3.0D-01, -5.0D-01,  4.4D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.373771  6 Cl px                35      0.346251  6 Cl px         
+    33      0.277733  6 Cl pz                37      0.251302  6 Cl pz         
+    32      0.245530  6 Cl py                36      0.237840  6 Cl py         
+    27     -0.172829  6 Cl px                20     -0.169048  3 H  s          
+
+ Vector   16  Occ=2.000000D+00  E=-3.386768D-01
+              MO Center=  7.4D-01,  2.7D+00,  1.5D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.461114  2 F  py                18     -0.451685  2 F  pz         
+    13      0.364426  2 F  py                14     -0.357117  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.382464D-01
+              MO Center=  7.4D-01,  2.7D+00,  1.5D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.582916  2 F  px                12      0.461360  2 F  px         
+    17     -0.203382  2 F  py                18     -0.188547  2 F  pz         
+    13     -0.160569  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.215026D-01
+              MO Center=  6.5D-01,  2.5D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.390616  2 F  pz                17      0.375280  2 F  py         
+    14      0.312309  2 F  pz                13      0.300543  2 F  py         
+    20     -0.297886  3 H  s                 16      0.260389  2 F  px         
+     6      0.251734  1 C  s                 12      0.208387  2 F  px         
+     8      0.203141  1 C  py                 9      0.153477  1 C  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 1.641051D-01
+              MO Center= -4.1D-02, -1.9D-02, -8.9D-02, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.619265  1 C  s                  8     -0.606351  1 C  py         
+    36     -0.594872  6 Cl py                 9      0.569545  1 C  pz         
+    34     -0.496655  6 Cl s                  7      0.470382  1 C  px         
+    37      0.436471  6 Cl pz                35      0.292520  6 Cl px         
+     4     -0.239814  1 C  py                32     -0.235117  6 Cl py         
+
+ Vector   20  Occ=0.000000D+00  E= 2.849164D-01
+              MO Center= -4.6D-01,  4.1D-01, -4.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.012817  1 C  s                 24     -1.389063  5 H  s          
+    22     -1.206188  4 H  s                  7     -0.261650  1 C  px         
+     9     -0.169940  1 C  pz                 8     -0.167369  1 C  py         
+    34     -0.153093  6 Cl s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.782758D-01
+              MO Center= -2.6D-01,  1.1D+00,  1.3D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.698798  3 H  s                  6     -1.196802  1 C  s          
+     9     -1.082094  1 C  pz                24      1.007368  5 H  s          
+     8     -0.815635  1 C  py                22     -0.723128  4 H  s          
+     7      0.364908  1 C  px                30     -0.220192  6 Cl s          
+     4     -0.217339  1 C  py                19      0.150650  3 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 3.937136D-01
+              MO Center= -1.5D-01,  5.6D-01, -7.5D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      2.322377  4 H  s                 24     -1.975805  5 H  s          
+     7     -1.556139  1 C  px                 9      1.180359  1 C  pz         
+    20      0.691694  3 H  s                  6     -0.646503  1 C  s          
+     8     -0.445687  1 C  py                 3     -0.209797  1 C  px         
+
+ Vector   23  Occ=0.000000D+00  E= 7.308241D-01
+              MO Center=  6.1D-01, -1.3D+00,  7.5D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.655181  6 Cl s                 34     -1.660401  6 Cl s          
+    32     -0.431638  6 Cl py                26     -0.372869  6 Cl s          
+    36      0.293223  6 Cl py                20      0.268912  3 H  s          
+    33      0.233818  6 Cl pz                31      0.227839  6 Cl px         
+     8     -0.218852  1 C  py                 6     -0.191813  1 C  s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.109202D-01
+              MO Center=  3.7D-01, -7.9D-01,  5.0D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.800242  6 Cl pz                37     -0.774886  6 Cl pz         
+    32      0.608248  6 Cl py                31      0.542542  6 Cl px         
+    36     -0.532615  6 Cl py                35     -0.520950  6 Cl px         
+    29     -0.230580  6 Cl pz                24      0.208435  5 H  s          
+    19      0.197417  3 H  s                  5      0.195363  1 C  pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.314573D-01
+              MO Center=  4.9D-01, -1.0D+00,  6.1D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.962178  6 Cl px                35     -0.944202  6 Cl px         
+    37      0.777960  6 Cl pz                33     -0.754157  6 Cl pz         
+    24     -0.322643  5 H  s                 27     -0.273692  6 Cl px         
+    22      0.245184  4 H  s                 29      0.214717  6 Cl pz         
+    36     -0.182165  6 Cl py                32      0.153623  6 Cl py         
+
+ Vector   26  Occ=0.000000D+00  E= 8.643191D-01
+              MO Center=  2.6D-01, -5.2D-01,  3.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.326479  6 Cl py                34      1.242916  6 Cl s          
+    32     -0.932013  6 Cl py                30     -0.802090  6 Cl s          
+     9     -0.777980  1 C  pz                35     -0.583168  6 Cl px         
+     8      0.567609  1 C  py                37     -0.471273  6 Cl pz         
+     5      0.376961  1 C  pz                31      0.367609  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.352817D-01
+              MO Center= -2.5D-01, -6.3D-02, -3.2D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.867571  6 Cl s                  8      0.847391  1 C  py         
+    37     -0.705659  6 Cl pz                30     -0.616025  6 Cl s          
+    35     -0.574128  6 Cl px                22     -0.514966  4 H  s          
+     7      0.468621  1 C  px                33      0.441608  6 Cl pz         
+     3     -0.427591  1 C  px                19     -0.409630  3 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.026807D+00
+              MO Center= -3.5D-01,  5.6D-01, -5.3D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.124618  1 C  py                 4     -0.847477  1 C  py         
+     6      0.639110  1 C  s                  3      0.364874  1 C  px         
+    19     -0.359378  3 H  s                 32      0.322818  6 Cl py         
+     5      0.321091  1 C  pz                36     -0.314628  6 Cl py         
+    20     -0.279607  3 H  s                 30      0.275091  6 Cl s          
+
+
+ center of mass
+ --------------
+ x =   0.71645243 y =   0.63886667 z =   1.18426561
+
+ moments of inertia (a.u.)
+ ------------------
+         711.778203389942         -36.692668735896         -55.075678027903
+         -36.692668735896         148.997335691457        -128.889859349786
+         -55.075678027903        -128.889859349786         637.687621982257
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.88   1.99  0.39  1.60  1.16  1.74
+    2 F    9     9.87   1.98  0.41  2.47  1.59  3.41
+    3 H    1     0.72   0.44  0.28
+    4 H    1     0.63   0.50  0.13
+    5 H    1     0.60   0.48  0.11
+    6 Cl  17    17.31   2.00  1.96  5.91  1.10  2.98  0.89  2.46
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -1.792672      0.000000     22.822214
+     1   0 1 0     -3.136764      0.000000     22.527693
+     1   0 0 1     -3.112912      0.000000     38.033953
+
+     2   2 0 0    -21.318954      0.000000     37.346000
+     2   1 1 0     -5.972421      0.000000     30.777785
+     2   1 0 1     -5.007301      0.000000     53.437031
+     2   0 2 0    -43.783172      0.000000    303.483920
+     2   0 1 1    -12.030891      0.000000     83.934515
+     2   0 0 2    -26.688894      0.000000    102.186502
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.553230   0.805116  -0.846939   -0.045488  -0.031206  -0.109096
+   2 F       1.391237   5.067047   2.780925   -0.072341  -0.005010  -0.005646
+   3 H      -0.106302   2.487370   0.259449    0.037006  -0.012324  -0.008180
+   4 H       0.608479   0.952038  -2.241753   -0.031136   0.008427   0.119392
+   5 H      -2.045200   0.800180   0.239828    0.133614   0.024719   0.010277
+   6 Cl      0.891970  -1.890942   1.166455   -0.021654   0.015394  -0.006747
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   5 energy=       -595.553301
+ string: running bead                     6
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.50833473    0.76583596   -0.76535242     2.000
+     2    1.32463643    5.64866748    2.83867627     1.720
+     3    0.28333064    2.43059081    0.52207382     1.300
+     4    0.46238048    1.05073273   -2.46320910     1.300
+     5   -2.59683823    0.93036012   -0.34179301     1.300
+     6    0.95706672   -2.51155263    1.18522780     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     21,     0 )       0
+    2 (     30,     0 )       0
+    3 (     12,     0 )       0
+    4 (     15,     0 )       0
+    5 (     16,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      120
+ molecular surface =    112.812 angstrom**2
+ molecular volume  =     69.059 angstrom**3
+ G(cav/disp)       =      1.424 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
  ...... end of -cosmo- initialization ......
 
 
@@ -94877,291 +74455,287 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 106
-rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 106
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.817D+04 #integrals = 1.767D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6515373677  6.83D-02  2.28D-02    205.4
-                 2     -595.6519817544  2.05D-03  1.05D-03    205.5
-                 3     -595.6519839680  3.08D-04  2.39D-04    205.6
-                 4     -595.6519842902  6.30D-05  5.14D-05    205.7
-                 5     -595.6519842836  8.68D-06  6.22D-06    205.7
-                 6     -595.6519841884  2.10D-06  1.36D-06    205.8
-                 7     -595.6519842970  7.04D-07  3.52D-07    205.9
+                 1     -595.5267893556  1.08D+00  2.51D-01    209.4
+                 2     -595.5997108051  3.29D-01  1.08D-01    209.5
+                 3     -595.6087550791  1.28D-01  3.25D-02    209.5
+                 4     -595.6097222615  1.34D-02  8.29D-03    209.6
+                 5     -595.6097811411  1.73D-03  1.47D-03    209.8
+                 6     -595.6097820824  4.20D-04  3.65D-04    210.0
+                 7     -595.6097821406  1.04D-04  9.08D-05    210.3
+                 8     -595.6097821412  2.60D-05  2.26D-05    210.5
+                 9     -595.6097821428  6.50D-06  5.66D-06    210.6
+                10     -595.6097821387  1.63D-06  1.42D-06    210.8
+                11     -595.6097821405  4.05D-07  3.50D-07    210.9
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6519842970
- (electrostatic) solvation energy =       595.6519842970 (******** kcal/mol)
+                 sol phase energy =      -595.6097821405
+ (electrostatic) solvation energy =       595.6097821405 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.651984297027
-      One-electron energy =  -1004.749748006346
-      Two-electron energy =    320.209872047748
- Nuclear repulsion energy =     82.442738541615
-             COSMO energy =      6.445153119956
+         Total SCF energy =   -595.609782140509
+      One-electron energy =   -991.715030367977
+      Two-electron energy =    313.721698955932
+ Nuclear repulsion energy =     75.972677550354
+             COSMO energy =      6.410871721181
 
-        Time for solution =      0.6s
+        Time for solution =      1.5s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0756
-    2  -25.8132
-    3  -11.2196
-    4  -10.4682
-    5   -7.9320
-    6   -7.9287
-    7   -7.9287
-    8   -1.2381
-    9   -1.0817
-   10   -0.9079
-   11   -0.6023
-   12   -0.5932
-   13   -0.4842
-   14   -0.4333
-   15   -0.4326
-   16   -0.3483
-   17   -0.3482
-   18   -0.3292
-   19    0.1646
-   20    0.3090
-   21    0.3450
-   22    0.4564
-   23    0.7301
-   24    0.8092
-   25    0.8096
-   26    0.8643
-   27    0.9546
-   28    0.9783
+    1 -104.0813
+    2  -25.7983
+    3  -11.2642
+    4  -10.4705
+    5   -7.9340
+    6   -7.9314
+    7   -7.9314
+    8   -1.2265
+    9   -1.0549
+   10   -0.9260
+   11   -0.6341
+   12   -0.5463
+   13   -0.4682
+   14   -0.4376
+   15   -0.4319
+   16   -0.3378
+   17   -0.3376
+   18   -0.3238
+   19    0.0994
+   20    0.2831
+   21    0.3397
+   22    0.3542
+   23    0.7197
+   24    0.7952
+   25    0.8016
+   26    0.8629
+   27    0.9614
+   28    1.0213
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.238053D+00
-              MO Center=  9.5D-01,  2.4D+00,  2.1D+00, r^2= 3.8D-01
+ Vector    8  Occ=2.000000D+00  E=-1.226489D+00
+              MO Center=  7.0D-01,  3.0D+00,  1.5D+00, r^2= 3.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.826439  2 F  s                 10     -0.253091  2 F  s          
-    11      0.230046  2 F  s          
+    15      0.834714  2 F  s                 10     -0.253912  2 F  s          
+    11      0.228551  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.081653D+00
-              MO Center=  2.0D-01, -7.5D-01,  1.7D-01, r^2= 1.3D+00
+ Vector    9  Occ=2.000000D+00  E=-1.054902D+00
+              MO Center=  3.6D-01, -9.8D-01,  4.3D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.509311  6 Cl s                 34      0.412726  6 Cl s          
-    26     -0.405556  6 Cl s                  6      0.310902  1 C  s          
+    30      0.530224  6 Cl s                 34      0.454732  6 Cl s          
+    26     -0.423570  6 Cl s                  6      0.259610  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.078699D-01
-              MO Center= -2.1D-02,  2.7D-01,  4.4D-03, r^2= 2.0D+00
+ Vector   10  Occ=2.000000D+00  E=-9.260062D-01
+              MO Center= -1.2D-01,  2.3D-01, -2.8D-01, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.590995  1 C  s                 34     -0.331309  6 Cl s          
-    30     -0.283500  6 Cl s                 26      0.235342  6 Cl s          
-     1     -0.185757  1 C  s                  2      0.183134  1 C  s          
+     6      0.590795  1 C  s                 34     -0.270825  6 Cl s          
+    30     -0.242906  6 Cl s                 26      0.202699  6 Cl s          
+     2      0.194410  1 C  s                  1     -0.191283  1 C  s          
+    21      0.152367  4 H  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.022735D-01
-              MO Center= -1.7D-01,  5.8D-01, -1.9D-01, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-6.340623D-01
+              MO Center= -3.8D-01,  4.2D-01, -5.1D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.325746  1 C  px                 7      0.263769  1 C  px         
-    21      0.216558  4 H  s                 23     -0.215040  5 H  s          
-     5     -0.196113  1 C  pz                22      0.160632  4 H  s          
-    24     -0.160094  5 H  s                  9     -0.159281  1 C  pz         
+     3      0.300876  1 C  px                 5     -0.263481  1 C  pz         
+     7      0.244737  1 C  px                21      0.232509  4 H  s          
+     9     -0.211765  1 C  pz                23     -0.208917  5 H  s          
 
- Vector   12  Occ=2.000000D+00  E=-5.932487D-01
-              MO Center=  6.1D-02,  7.2D-01,  2.4D-01, r^2= 1.6D+00
+ Vector   12  Occ=2.000000D+00  E=-5.462877D-01
+              MO Center= -1.6D-01,  5.2D-01, -1.4D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.321767  1 C  pz                 9      0.287193  1 C  pz         
-    19      0.229951  3 H  s                  3      0.181910  1 C  px         
-     7      0.162061  1 C  px         
+     5      0.247244  1 C  pz                19      0.225045  3 H  s          
+     9      0.218137  1 C  pz                 3      0.211760  1 C  px         
+    20      0.207370  3 H  s                  7      0.196060  1 C  px         
+     4      0.190116  1 C  py                 8      0.177773  1 C  py         
 
- Vector   13  Occ=2.000000D+00  E=-4.841926D-01
-              MO Center=  2.0D-01, -7.0D-01,  1.8D-01, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-4.681661D-01
+              MO Center=  3.1D-01, -8.8D-01,  3.8D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.481533  6 Cl py                36      0.373615  6 Cl py         
-     8     -0.237373  1 C  py                28     -0.226969  6 Cl py         
-     4     -0.225646  1 C  py         
+    32      0.364602  6 Cl py                36      0.309794  6 Cl py         
+    33     -0.269883  6 Cl pz                37     -0.232024  6 Cl pz         
+     8     -0.206184  1 C  py                 4     -0.184542  1 C  py         
+    31     -0.177444  6 Cl px                28     -0.173033  6 Cl py         
+    35     -0.152085  6 Cl px         
 
- Vector   14  Occ=2.000000D+00  E=-4.332901D-01
-              MO Center=  3.0D-01, -1.0D+00,  2.9D-01, r^2= 1.9D+00
+ Vector   14  Occ=2.000000D+00  E=-4.375581D-01
+              MO Center=  4.9D-01, -1.3D+00,  6.0D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.514207  6 Cl pz                37      0.472009  6 Cl pz         
-    31      0.244120  6 Cl px                29     -0.238308  6 Cl pz         
-    35      0.224006  6 Cl px         
+    31      0.465898  6 Cl px                35      0.425543  6 Cl px         
+    33     -0.363271  6 Cl pz                37     -0.331868  6 Cl pz         
+    27     -0.216283  6 Cl px                29      0.168524  6 Cl pz         
 
- Vector   15  Occ=2.000000D+00  E=-4.325824D-01
-              MO Center=  2.6D-01, -1.1D+00,  2.1D-01, r^2= 1.5D+00
+ Vector   15  Occ=2.000000D+00  E=-4.319409D-01
+              MO Center=  4.5D-01, -1.1D+00,  5.7D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.518057  6 Cl px                35      0.476273  6 Cl px         
-    33     -0.258438  6 Cl pz                27     -0.240061  6 Cl px         
-    37     -0.237661  6 Cl pz         
+    32      0.367594  6 Cl py                33      0.336782  6 Cl pz         
+    36      0.337184  6 Cl py                37      0.308899  6 Cl pz         
+    31      0.285942  6 Cl px                35      0.262552  6 Cl px         
+    28     -0.170538  6 Cl py                29     -0.156105  6 Cl pz         
 
- Vector   16  Occ=2.000000D+00  E=-3.482818D-01
-              MO Center=  9.5D-01,  2.4D+00,  2.1D+00, r^2= 4.3D-01
+ Vector   16  Occ=2.000000D+00  E=-3.378168D-01
+              MO Center=  7.0D-01,  3.0D+00,  1.5D+00, r^2= 4.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.596259  2 F  px                12      0.473709  2 F  px         
-    18     -0.241278  2 F  pz                14     -0.191953  2 F  pz         
+    16      0.475710  2 F  px                18     -0.412345  2 F  pz         
+    12      0.375614  2 F  px                14     -0.325575  2 F  pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.481904D-01
-              MO Center=  9.5D-01,  2.4D+00,  2.1D+00, r^2= 4.3D-01
+ Vector   17  Occ=2.000000D+00  E=-3.376201D-01
+              MO Center=  7.0D-01,  3.0D+00,  1.5D+00, r^2= 4.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.482738  2 F  py                18     -0.404773  2 F  pz         
-    13      0.384355  2 F  py                14     -0.320811  2 F  pz         
+    16      0.406148  2 F  px                17     -0.372996  2 F  py         
+    18      0.336691  2 F  pz                12      0.320765  2 F  px         
+    13     -0.294661  2 F  py                14      0.265880  2 F  pz         
 
- Vector   18  Occ=2.000000D+00  E=-3.292344D-01
-              MO Center=  8.6D-01,  2.2D+00,  1.9D+00, r^2= 1.4D+00
+ Vector   18  Occ=2.000000D+00  E=-3.237882D-01
+              MO Center=  6.5D-01,  2.8D+00,  1.4D+00, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.401399  2 F  pz                17      0.385334  2 F  py         
-    14      0.327472  2 F  pz                13      0.313750  2 F  py         
-    20     -0.313768  3 H  s                  6      0.305030  1 C  s          
-     9      0.212821  1 C  pz                16      0.186367  2 F  px         
-    12      0.152133  2 F  px         
+    17      0.481941  2 F  py                13      0.381578  2 F  py         
+    18      0.347998  2 F  pz                14      0.275551  2 F  pz         
+    20     -0.270506  3 H  s                  6      0.233176  1 C  s          
+     8      0.154199  1 C  py                16      0.154132  2 F  px         
 
- Vector   19  Occ=0.000000D+00  E= 1.645592D-01
-              MO Center=  5.9D-02, -5.0D-02,  7.5D-02, r^2= 2.5D+00
+ Vector   19  Occ=0.000000D+00  E= 9.942053D-02
+              MO Center= -1.3D-02, -2.1D-01, -5.8D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.878299  1 C  py                 6     -0.781909  1 C  s          
-    36      0.760259  6 Cl py                34      0.462197  6 Cl s          
-     4      0.344653  1 C  py                32      0.304452  6 Cl py         
-     7     -0.152563  1 C  px         
+     6      0.650690  1 C  s                  8     -0.635248  1 C  py         
+    36     -0.475214  6 Cl py                 4     -0.306552  1 C  py         
+     9      0.296724  1 C  pz                37      0.296952  6 Cl pz         
+    34     -0.268603  6 Cl s                 32     -0.252512  6 Cl py         
+     7      0.224896  1 C  px                35      0.221378  6 Cl px         
 
- Vector   20  Occ=0.000000D+00  E= 3.089652D-01
-              MO Center= -3.8D-01,  7.7D-01, -4.7D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 2.830506D-01
+              MO Center= -8.3D-01,  5.1D-01, -5.1D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.967193  1 C  s                 24     -1.380874  5 H  s          
-    22     -1.350900  4 H  s                  9     -0.625633  1 C  pz         
-     7     -0.422533  1 C  px                 8      0.272088  1 C  py         
-    20     -0.196317  3 H  s                 30      0.175800  6 Cl s          
+     6      1.681343  1 C  s                 24     -1.452499  5 H  s          
+    22     -0.985007  4 H  s                  7     -0.590065  1 C  px         
+     9     -0.374917  1 C  pz                 8      0.223460  1 C  py         
+     3     -0.164946  1 C  px         
 
- Vector   21  Occ=0.000000D+00  E= 3.449995D-01
-              MO Center= -3.5D-01,  7.6D-01, -4.9D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.396544D-01
+              MO Center=  8.7D-02,  1.1D+00,  1.1D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.534709  4 H  s                 24     -1.503137  5 H  s          
-     7     -1.243717  1 C  px                 9      0.750500  1 C  pz         
-     3     -0.243871  1 C  px                 8     -0.156683  1 C  py         
+    20      1.593436  3 H  s                  6     -1.013439  1 C  s          
+     8     -0.696171  1 C  py                 7     -0.643528  1 C  px         
+    22      0.402355  4 H  s                  9     -0.396918  1 C  pz         
+    24     -0.309098  5 H  s                  4     -0.199843  1 C  py         
+    19      0.161128  3 H  s                  3     -0.155839  1 C  px         
 
- Vector   22  Occ=0.000000D+00  E= 4.563705D-01
-              MO Center=  3.5D-01,  1.1D+00,  8.0D-01, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 3.542406D-01
+              MO Center= -2.3D-01,  5.8D-01, -9.7D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.020868  3 H  s                  9     -1.073204  1 C  pz         
-     6     -0.881250  1 C  s                  7     -0.575298  1 C  px         
-     8     -0.513417  1 C  py                24     -0.318769  5 H  s          
-    22     -0.316328  4 H  s                 15     -0.263545  2 F  s          
-     5     -0.213301  1 C  pz                17      0.205873  2 F  py         
+    22      1.918270  4 H  s                 24     -1.203545  5 H  s          
+     9      1.157642  1 C  pz                 7     -1.031733  1 C  px         
+    20     -0.375854  3 H  s                  6     -0.303118  1 C  s          
+     5      0.233542  1 C  pz                 3     -0.196953  1 C  px         
 
- Vector   23  Occ=0.000000D+00  E= 7.301448D-01
-              MO Center=  3.7D-01, -1.6D+00,  2.9D-01, r^2= 2.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.197028D-01
+              MO Center=  6.3D-01, -1.6D+00,  7.8D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34     -1.715165  6 Cl s                 30      1.697546  6 Cl s          
-    32     -0.504467  6 Cl py                26     -0.379995  6 Cl s          
-    36      0.306958  6 Cl py                 8     -0.255982  1 C  py         
-    28      0.152655  6 Cl py         
+    30      1.712535  6 Cl s                 34     -1.663661  6 Cl s          
+    26     -0.390555  6 Cl s                 32     -0.390167  6 Cl py         
+    36      0.286636  6 Cl py                33      0.211009  6 Cl pz         
+    31      0.162068  6 Cl px                37     -0.152833  6 Cl pz         
 
- Vector   24  Occ=0.000000D+00  E= 8.091933D-01
-              MO Center=  2.7D-01, -1.1D+00,  2.5D-01, r^2= 2.3D+00
+ Vector   24  Occ=0.000000D+00  E= 7.952436D-01
+              MO Center=  4.0D-01, -1.0D+00,  4.2D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.133775  6 Cl pz                37     -1.047048  6 Cl pz         
-    29     -0.326904  6 Cl pz                36     -0.247544  6 Cl py         
-     9     -0.240599  1 C  pz                32      0.232144  6 Cl py         
-    19      0.203088  3 H  s                 31      0.186212  6 Cl px         
-     5      0.180668  1 C  pz                35     -0.168904  6 Cl px         
+    33      0.950044  6 Cl pz                37     -0.887553  6 Cl pz         
+    31     -0.565227  6 Cl px                35      0.493783  6 Cl px         
+     9     -0.403708  1 C  pz                21     -0.290898  4 H  s          
+    29     -0.274988  6 Cl pz                 5      0.250282  1 C  pz         
+     7      0.215252  1 C  px                32      0.185176  6 Cl py         
 
- Vector   25  Occ=0.000000D+00  E= 8.096169D-01
-              MO Center=  2.8D-01, -1.1D+00,  2.2D-01, r^2= 2.3D+00
+ Vector   25  Occ=0.000000D+00  E= 8.015605D-01
+              MO Center=  3.4D-01, -1.1D+00,  4.7D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.124423  6 Cl px                35     -1.035768  6 Cl px         
-    27     -0.324301  6 Cl px                 7     -0.274036  1 C  px         
-    33     -0.222052  6 Cl pz                23     -0.216663  5 H  s          
-    32      0.214029  6 Cl py                36     -0.212844  6 Cl py         
-    37      0.204623  6 Cl pz                 3      0.183115  1 C  px         
+    31      0.935497  6 Cl px                35     -0.887247  6 Cl px         
+    32      0.500528  6 Cl py                36     -0.419151  6 Cl py         
+    33      0.404951  6 Cl pz                37     -0.401116  6 Cl pz         
+    27     -0.269811  6 Cl px                 7     -0.247556  1 C  px         
+    23     -0.225493  5 H  s                  3      0.212460  1 C  px         
 
- Vector   26  Occ=0.000000D+00  E= 8.642509D-01
-              MO Center=  1.8D-01, -7.3D-01,  1.6D-01, r^2= 2.9D+00
+ Vector   26  Occ=0.000000D+00  E= 8.628745D-01
+              MO Center=  1.9D-01, -5.8D-01,  2.6D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.525508  6 Cl py                34      1.333384  6 Cl s          
-     8      0.996814  1 C  py                32     -1.001646  6 Cl py         
-    30     -0.872682  6 Cl s                  6     -0.349011  1 C  s          
-    35     -0.342666  6 Cl px                 4     -0.309341  1 C  py         
-    28      0.277765  6 Cl py                37     -0.258721  6 Cl pz         
+    36      1.265337  6 Cl py                34      0.997127  6 Cl s          
+    32     -0.953738  6 Cl py                30     -0.711702  6 Cl s          
+     9     -0.663809  1 C  pz                 8      0.638596  1 C  py         
+    35     -0.384333  6 Cl px                37     -0.318254  6 Cl pz         
+     7     -0.310504  1 C  px                 5      0.305848  1 C  pz         
 
- Vector   27  Occ=0.000000D+00  E= 9.546180D-01
-              MO Center=  5.6D-02,  4.1D-01,  1.6D-01, r^2= 2.6D+00
+ Vector   27  Occ=0.000000D+00  E= 9.613852D-01
+              MO Center= -1.6D-01, -2.2D-01, -2.7D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.271715  1 C  px                 9     -0.744961  1 C  pz         
-     3     -0.653051  1 C  px                35     -0.556795  6 Cl px         
-    23      0.472993  5 H  s                 21     -0.467076  4 H  s          
-     5      0.381394  1 C  pz                31      0.351595  6 Cl px         
-    37      0.329323  6 Cl pz                33     -0.208764  6 Cl pz         
+     9      0.808185  1 C  pz                37     -0.751178  6 Cl pz         
+     8      0.738021  1 C  py                33      0.572662  6 Cl pz         
+     5     -0.567482  1 C  pz                34      0.507695  6 Cl s          
+    30     -0.425660  6 Cl s                 19     -0.405213  3 H  s          
+     4     -0.383118  1 C  py                35     -0.361553  6 Cl px         
 
- Vector   28  Occ=0.000000D+00  E= 9.783316D-01
-              MO Center= -1.2D-01,  3.4D-01, -1.5D-01, r^2= 2.4D+00
+ Vector   28  Occ=0.000000D+00  E= 1.021333D+00
+              MO Center=  1.7D-02,  9.2D-02, -8.5D-02, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.320896  1 C  pz                 7      0.749092  1 C  px         
-     5     -0.714109  1 C  pz                37     -0.538698  6 Cl pz         
-    19     -0.426686  3 H  s                  3     -0.417000  1 C  px         
-    33      0.327846  6 Cl pz                21      0.317356  4 H  s          
-    23      0.311523  5 H  s                 35     -0.306036  6 Cl px         
+     7      1.553270  1 C  px                 9     -0.922444  1 C  pz         
+     3     -0.694428  1 C  px                22     -0.569019  4 H  s          
+    35     -0.548363  6 Cl px                24      0.460995  5 H  s          
+    21     -0.433323  4 H  s                 23      0.404033  5 H  s          
+     8      0.376503  1 C  py                31      0.355174  6 Cl px         
 
 
  center of mass
  --------------
- x =   0.74690600 y =   0.34221929 z =   1.31546051
+ x =   0.73441562 y =   0.48014822 z =   1.21597996
 
  moments of inertia (a.u.)
  ------------------
-         805.654562930342         -89.000063405811         -76.850073985570
-         -89.000063405811         232.494427178160        -274.390599798237
-         -76.850073985570        -274.390599798237         653.840182599457
+         939.582064649467         -27.847859863931         -54.057991800129
+         -27.847859863931         152.088693739913        -151.576511014511
+         -54.057991800129        -151.576511014511         864.190779864214
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.70   1.99  0.37  1.51  1.24  1.60
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.38
-    3 H    1     0.68   0.42  0.27
-    4 H    1     0.73   0.47  0.25
-    5 H    1     0.73   0.47  0.26
-    6 Cl  17    17.32   2.00  1.96  5.91  1.10  2.97  0.90  2.48
+    1 C    6     6.59   1.99  0.37  1.44  1.19  1.61
+    2 F    9     9.89   1.98  0.41  2.47  1.59  3.43
+    3 H    1     0.73   0.40  0.34
+    4 H    1     0.69   0.48  0.21
+    5 H    1     0.69   0.43  0.26
+    6 Cl  17    17.41   2.00  1.96  5.91  1.10  2.93  0.91  2.59
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -95170,19 +74744,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -1.910707      0.000000     24.220066
-     1   0 1 0     -2.410433      0.000000     13.269350
-     1   0 0 1     -3.714968      0.000000     43.034338
+     1   1 0 0     -1.901633      0.000000     23.290727
+     1   0 1 0     -3.429921      0.000000     17.148312
+     1   0 0 1     -3.459125      0.000000     38.821916
 
-     2   2 0 0    -22.239934      0.000000     40.484653
-     2   1 1 0     -6.577259      0.000000     49.856195
-     2   1 0 1     -6.422298      0.000000     68.630596
-     2   0 2 0    -39.607921      0.000000    302.404172
-     2   0 1 1    -15.274912      0.000000    144.506283
-     2   0 0 2    -33.146165      0.000000    150.737207
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -20.927243      0.000000     39.951625
+     2   1 1 0     -6.161732      0.000000     22.901277
+     2   1 0 1     -4.206676      0.000000     55.356634
+     2   0 2 0    -50.921928      0.000000    405.797650
+     2   0 1 1    -13.849593      0.000000     88.553668
+     2   0 0 2    -27.137855      0.000000    106.375119
 
                               NWChem Gradients Module
                               -----------------------
@@ -95199,2279 +74770,67 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.143751   1.248580  -0.019478   -0.005368  -0.002688  -0.011028
-   2 F       1.800456   4.559810   3.962546    0.002506   0.008333   0.006548
-   3 H       0.698120   2.270533   1.607148    0.003348  -0.001019   0.004529
-   4 H       0.725385   1.649610  -1.808498    0.000640   0.000256   0.000487
-   5 H      -2.172561   1.295165  -0.087380   -0.000548  -0.000290   0.000783
-   6 Cl      0.566325  -2.380925   0.457472   -0.000578  -0.004593  -0.001318
+   1 C      -0.508335   0.765836  -0.765352   -0.001163  -0.069226  -0.104016
+   2 F       1.324636   5.648667   2.838676    0.002666   0.012731   0.009791
+   3 H       0.283331   2.430591   0.522074    0.011195   0.038161   0.014585
+   4 H       0.462380   1.050733  -2.463209    0.001547   0.024555   0.030367
+   5 H      -2.596838   0.930360  -0.341793   -0.031538   0.026748   0.024266
+   6 Cl      0.957067  -2.511553   1.185228    0.017292  -0.032970   0.025007
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.37   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.37   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
-string: finished bead   9 energy=       -595.651984
- string: sum0,sum0_old=   2.7862771160509392E-002   2.9076300600747045E-002                    1 T   1.0000000000000000                         2
- string: gmax,grms,xrms,xmax=   4.8359029691232701E-002   1.2441590457571780E-002   8.6094474695903547E-002  0.68305195958387088     
- string: switching to damped Verlet, stepsize=  0.10000000000000001     
-@zts     2   0.086094   0.683052   -595.7626426   -595.6375488   -595.6466434   -595.6375488   -595.6808807    210.4
- string: Path Energy #                    2
- string:                     1  -595.76264263441408     
- string:                     2  -595.75703929519204     
- string:                     3  -595.73067021510371     
- string:                     4  -595.68220793178455     
- string:                     5  -595.64497923848796     
- string:                     6  -595.63754878402131     
- string:                     7  -595.64446025605571     
- string:                     8  -595.65063122661377     
- string:                     9  -595.65198429702741     
- string:                    10  -595.64664337884915     
- string: iteration #                    3
- string: Damped Verlet step, stepsize=  0.10000000000000001     
- string: running bead                     2
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.24554681    2.30025856    0.02178912     2.000
-     2   -0.41771221    4.95167041    0.37636700     1.720
-     3    0.80740266    1.78520835    1.67979521     1.300
-     4    0.77069217    1.73899946   -1.68226301     1.300
-     5   -2.07069505    1.34294658   -0.00845935     1.300
-     6    0.57836378   -3.42069625    0.29169941     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   169 )     169
-    2 (     23,   358 )     358
-    3 (     10,   134 )     134
-    4 (     10,   143 )     143
-    5 (     14,   135 )     135
-    6 (     28,   507 )     507
- number of -cosmo- surface points =      105
- molecular surface =     89.576 angstrom**2
- molecular volume  =     55.283 angstrom**3
- G(cav/disp)       =      1.308 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     210.5s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     210.5s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 105
-rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 105
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.819D+04 #integrals = 1.684D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7570978641  1.50D-03  5.34D-04    206.5
-                 2     -595.7570980585  1.31D-05  5.11D-06    206.5
-                 3     -595.7570980127  1.04D-06  3.77D-07    206.6
-                 4     -595.7570980551  1.15D-06  5.10D-07    206.7
-                 5     -595.7570980815  6.92D-07  2.07D-07    206.8
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7570980815
- (electrostatic) solvation energy =       595.7570980815 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.757098081511
-      One-electron energy =  -1003.279645221986
-      Two-electron energy =    319.065794050404
- Nuclear repulsion energy =     81.915394306439
-             COSMO energy =      6.541358783632
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9722
-    2  -26.1101
-    3  -11.2225
-    4  -10.3611
-    5   -7.8240
-    6   -7.8240
-    7   -7.8239
-    8   -1.5396
-    9   -0.9466
-   10   -0.9228
-   11   -0.6639
-   12   -0.6541
-   13   -0.6233
-   14   -0.5015
-   15   -0.5006
-   16   -0.3625
-   17   -0.3623
-   18   -0.3589
-   19    0.3032
-   20    0.3414
-   21    0.3645
-   22    0.3895
-   23    0.7442
-   24    0.8693
-   25    0.8729
-   26    0.8830
-   27    0.9602
-   28    0.9638
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    9  Occ=2.000000D+00  E=-9.466278D-01
-              MO Center=  2.0D-01, -1.1D+00,  1.3D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.487486  6 Cl s                 30      0.482812  6 Cl s          
-    26     -0.404094  6 Cl s                  6      0.267841  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.227821D-01
-              MO Center= -2.2D-02,  5.6D-01,  6.7D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.503846  1 C  s                 34     -0.286784  6 Cl s          
-    30     -0.271622  6 Cl s                 15     -0.249824  2 F  s          
-    26      0.230258  6 Cl s                  2      0.185137  1 C  s          
-     1     -0.174616  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.638565D-01
-              MO Center= -1.7D-01,  2.0D+00,  1.2D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.335595  2 F  pz                14      0.312200  2 F  pz         
-     5      0.224105  1 C  pz                16      0.218400  2 F  px         
-     9      0.208671  1 C  pz                12      0.202339  2 F  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.541402D-01
-              MO Center= -2.1D-01,  2.0D+00,  6.7D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.372520  2 F  px                12      0.345706  2 F  px         
-     7      0.221492  1 C  px                18     -0.219938  2 F  pz         
-     3      0.211999  1 C  px                14     -0.204111  2 F  pz         
-
- Vector   13  Occ=2.000000D+00  E=-6.233013D-01
-              MO Center= -1.7D-01,  2.1D+00,  1.7D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.459106  2 F  py                13      0.387157  2 F  py         
-     4     -0.266870  1 C  py                18      0.179854  2 F  pz         
-    14      0.157711  2 F  pz         
-
- Vector   14  Occ=2.000000D+00  E=-5.015224D-01
-              MO Center= -2.5D-01,  1.6D+00, -6.6D-02, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.374791  2 F  px                12      0.313395  2 F  px         
-     3     -0.274962  1 C  px                24      0.230765  5 H  s          
-    22     -0.216277  4 H  s                 23      0.208904  5 H  s          
-    21     -0.195160  4 H  s                 18     -0.187498  2 F  pz         
-    14     -0.156658  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-5.006248D-01
-              MO Center= -3.7D-02,  1.7D+00,  2.4D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.374933  2 F  pz                14      0.314449  2 F  pz         
-     5     -0.274104  1 C  pz                19     -0.235984  3 H  s          
-    20     -0.226012  3 H  s                 16      0.203348  2 F  px         
-    12      0.170342  2 F  px                 9     -0.159401  1 C  pz         
-
- Vector   16  Occ=2.000000D+00  E=-3.625288D-01
-              MO Center=  3.0D-01, -1.8D+00,  1.5D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.580108  6 Cl pz                33      0.548890  6 Cl pz         
-    29     -0.262758  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.623446D-01
-              MO Center=  3.0D-01, -1.8D+00,  1.5D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.581183  6 Cl px                31      0.550287  6 Cl px         
-    27     -0.263385  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.589148D-01
-              MO Center=  3.0D-01, -1.8D+00,  1.6D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.575253  6 Cl py                32      0.552507  6 Cl py         
-    28     -0.263591  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 3.032361D-01
-              MO Center= -3.8D-02,  9.7D-01,  1.1D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.850253  1 C  s                 20     -1.182196  3 H  s          
-    22     -0.945001  4 H  s                 24     -0.941492  5 H  s          
-     8     -0.891164  1 C  py                15      0.266898  2 F  s          
-     4     -0.207390  1 C  py                 7      0.178953  1 C  px         
-
- Vector   20  Occ=0.000000D+00  E= 3.414067D-01
-              MO Center= -2.1D-01,  1.0D+00, -2.5D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.037741  1 C  s                 22     -1.005407  4 H  s          
-    24     -0.914997  5 H  s                  9     -0.839527  1 C  pz         
-    20      0.814540  3 H  s                  7     -0.492723  1 C  px         
-    15     -0.391557  2 F  s                  8      0.329388  1 C  py         
-    17      0.328404  2 F  py                 5     -0.187502  1 C  pz         
-
- Vector   21  Occ=0.000000D+00  E= 3.645008D-01
-              MO Center= -3.6D-01,  8.3D-01, -3.7D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.493435  5 H  s                 22      1.411794  4 H  s          
-     7     -1.187111  1 C  px                 9      0.636345  1 C  pz         
-     3     -0.286560  1 C  px                 8     -0.166336  1 C  py         
-    16      0.160913  2 F  px                 5      0.154815  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.894523D-01
-              MO Center=  2.1D-01,  1.1D+00,  5.6D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.502894  3 H  s                  9     -0.934010  1 C  pz         
-     6     -0.871628  1 C  s                  8     -0.655422  1 C  py         
-    15      0.554580  2 F  s                 17     -0.424937  2 F  py         
-     7     -0.422435  1 C  px                22     -0.423998  4 H  s          
-    24     -0.356964  5 H  s                  5     -0.204340  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.442166D-01
-              MO Center=  2.9D-01, -1.7D+00,  1.4D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.745944  6 Cl s                 34     -1.610547  6 Cl s          
-    26     -0.416708  6 Cl s                  6     -0.397740  1 C  s          
-     4     -0.256211  1 C  py                32     -0.199571  6 Cl py         
-    20      0.188040  3 H  s                 36      0.178897  6 Cl py         
-
- Vector   24  Occ=0.000000D+00  E= 8.692531D-01
-              MO Center=  2.5D-01, -1.5D+00,  1.6D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.850833  6 Cl pz                31      0.796632  6 Cl px         
-    37      0.786785  6 Cl pz                35     -0.737132  6 Cl px         
-     9      0.360137  1 C  pz                 7     -0.332406  1 C  px         
-    21      0.246841  4 H  s                 29      0.247253  6 Cl pz         
-    27     -0.231467  6 Cl px                32      0.168311  6 Cl py         
-
- Vector   25  Occ=0.000000D+00  E= 8.728720D-01
-              MO Center=  2.7D-01, -1.5D+00,  1.3D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.872225  6 Cl px                35     -0.808182  6 Cl px         
-    33      0.793926  6 Cl pz                37     -0.736493  6 Cl pz         
-     7     -0.338193  1 C  px                 9     -0.337746  1 C  pz         
-    27     -0.253316  6 Cl px                29     -0.230520  6 Cl pz         
-    23     -0.198956  5 H  s                 19      0.179096  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 8.830187D-01
-              MO Center=  1.8D-01, -9.6D-01,  1.1D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.027264  6 Cl py                36     -0.925240  6 Cl py         
-     4     -0.507812  1 C  py                 8      0.382619  1 C  py         
-     6     -0.343848  1 C  s                 28     -0.300028  6 Cl py         
-    33      0.223624  6 Cl pz                20      0.214707  3 H  s          
-    37     -0.211940  6 Cl pz                19      0.162467  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.601809D-01
-              MO Center= -1.6D-01,  1.0D+00, -1.2D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.200403  1 C  pz                 7      0.789966  1 C  px         
-     5     -0.640909  1 C  pz                19     -0.513020  3 H  s          
-     3     -0.433962  1 C  px                37     -0.303871  6 Cl pz         
-    23      0.301846  5 H  s                 33      0.302060  6 Cl pz         
-    21      0.241926  4 H  s                 35     -0.190966  6 Cl px         
-
- Vector   28  Occ=0.000000D+00  E= 9.638106D-01
-              MO Center= -5.6D-02,  9.7D-01,  1.3D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.107180  1 C  px                 9     -0.752697  1 C  pz         
-     3     -0.618698  1 C  px                21     -0.481765  4 H  s          
-    23      0.445546  5 H  s                  5      0.418376  1 C  pz         
-    35     -0.329727  6 Cl px                31      0.326383  6 Cl px         
-    37      0.227711  6 Cl pz                33     -0.225911  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.12821776 y =   0.10094608 z =   0.25512445
-
- moments of inertia (a.u.)
- ------------------
-         952.745118178397         116.148410319796          -0.669634323345
-         116.148410319796          27.056245750987           0.599039239416
-          -0.669634323345           0.599039239416         966.045713131779
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.19   1.99  0.38  1.54  1.02  1.26
-    2 F    9     9.46   1.98  0.44  2.46  1.55  3.02
-    3 H    1     0.78   0.49  0.29
-    4 H    1     0.80   0.48  0.31
-    5 H    1     0.79   0.48  0.31
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.14
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.491267      0.000000      4.106893
-     1   0 1 0      2.265383      0.000000      5.081903
-     1   0 0 1     -0.424057      0.000000      8.466001
-
-     2   2 0 0    -20.576074      0.000000     13.152334
-     2   1 1 0      2.697821      0.000000    -55.636419
-     2   1 0 1     -0.065736      0.000000      1.498304
-     2   0 2 0    -40.148860      0.000000    459.352857
-     2   0 1 1      0.350307      0.000000      0.172645
-     2   0 0 2    -20.268303      0.000000      8.376015
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.245547   2.300259   0.021789   -0.007236   0.011232  -0.013032
-   2 F      -0.417712   4.951670   0.376367    0.011862  -0.006097   0.018750
-   3 H       0.807403   1.785208   1.679795   -0.002057   0.015174   0.003954
-   4 H       0.770692   1.738999  -1.682263    0.002639  -0.013462  -0.007117
-   5 H      -2.070695   1.342947  -0.008459   -0.004577  -0.013962  -0.002937
-   6 Cl      0.578364  -3.420696   0.291699   -0.000632   0.007115   0.000382
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.36   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.36   |
-                 ----------------------------------------
-string: finished bead   2 energy=       -595.757098
- string: running bead                     3
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.24847590    2.21496569    0.01161778     2.000
-     2   -0.12528197    4.98644944    0.87556606     1.720
-     3    0.80766643    1.78581425    1.68037709     1.300
-     4    0.75186455    1.72423074   -1.75047309     1.300
-     5   -2.12386309    1.33669627   -0.04836438     1.300
-     6    0.58717300   -3.17688545    0.36170204     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   169 )     169
-    2 (     24,   370 )     370
-    3 (     10,   120 )     120
-    4 (     10,   149 )     149
-    5 (     14,   139 )     139
-    6 (     28,   501 )     501
- number of -cosmo- surface points =      104
- molecular surface =     89.645 angstrom**2
- molecular volume  =     55.287 angstrom**3
- G(cav/disp)       =      1.308 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     211.4s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     211.4s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 104
-rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 104
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.895D+04 #integrals = 1.730D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7302083544  7.03D-03  2.00D-03    207.4
-                 2     -595.7302122445  1.13D-04  4.46D-05    207.5
-                 3     -595.7302126300  3.51D-06  1.69D-06    207.6
-                 4     -595.7302123657  1.19D-06  3.97D-07    207.6
-                 5     -595.7302124517  2.10D-06  1.00D-06    207.7
-                 6     -595.7302122660  8.27D-07  2.90D-07    207.7
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7302122660
- (electrostatic) solvation energy =       595.7302122660 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.730212265967
-      One-electron energy =  -1003.907162605504
-      Two-electron energy =    319.538881869784
- Nuclear repulsion energy =     82.047727663990
-             COSMO energy =      6.590340805763
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9722
-    2  -26.0855
-    3  -11.2302
-    4  -10.3612
-    5   -7.8241
-    6   -7.8240
-    7   -7.8240
-    8   -1.4915
-    9   -0.9505
-   10   -0.9178
-   11   -0.6475
-   12   -0.6228
-   13   -0.5768
-   14   -0.5088
-   15   -0.4952
-   16   -0.3629
-   17   -0.3627
-   18   -0.3570
-   19    0.2740
-   20    0.3066
-   21    0.3582
-   22    0.3805
-   23    0.7424
-   24    0.8668
-   25    0.8734
-   26    0.8982
-   27    0.9638
-   28    0.9686
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.491454D+00
-              MO Center= -6.9D-02,  2.5D+00,  4.3D-01, r^2= 4.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.782779  2 F  s                 10     -0.246707  2 F  s          
-    11      0.235358  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.505362D-01
-              MO Center=  2.0D-01, -9.4D-01,  1.5D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.475004  6 Cl s                 34      0.477134  6 Cl s          
-    26     -0.397158  6 Cl s                  6      0.285443  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.178458D-01
-              MO Center=  1.4D-03,  4.4D-01,  9.1D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.512595  1 C  s                 34     -0.305112  6 Cl s          
-    30     -0.284082  6 Cl s                 26      0.241907  6 Cl s          
-    15     -0.214574  2 F  s                  2      0.184761  1 C  s          
-     1     -0.175122  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.474852D-01
-              MO Center= -9.7D-02,  1.8D+00,  2.2D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17     -0.250042  2 F  py                 5      0.248310  1 C  pz         
-    13     -0.222025  2 F  py                18      0.218895  2 F  pz         
-     9      0.202491  1 C  pz                14      0.203497  2 F  pz         
-    16      0.174918  2 F  px                12      0.161176  2 F  px         
-    19      0.158450  3 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.228348D-01
-              MO Center= -1.3D-01,  1.9D+00,  1.5D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.338666  2 F  px                12      0.310681  2 F  px         
-     7      0.238940  1 C  px                 3      0.229648  1 C  px         
-    18     -0.210843  2 F  pz                14     -0.193368  2 F  pz         
-
- Vector   13  Occ=2.000000D+00  E=-5.767528D-01
-              MO Center= -6.5D-02,  2.2D+00,  3.7D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.356435  2 F  pz                17      0.334817  2 F  py         
-    14      0.307108  2 F  pz                13      0.278355  2 F  py         
-     4     -0.225616  1 C  py                 8     -0.168146  1 C  py         
-    16      0.163585  2 F  px         
-
- Vector   14  Occ=2.000000D+00  E=-5.088368D-01
-              MO Center= -1.7D-01,  1.8D+00,  8.5D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.398824  2 F  px                12      0.337941  2 F  px         
-     3     -0.251339  1 C  px                18     -0.216317  2 F  pz         
-    24      0.212817  5 H  s                 22     -0.208646  4 H  s          
-    23      0.188689  5 H  s                 14     -0.183063  2 F  pz         
-    21     -0.183562  4 H  s          
-
- Vector   15  Occ=2.000000D+00  E=-4.951873D-01
-              MO Center=  1.7D-02,  1.8D+00,  3.8D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18     -0.304309  2 F  pz                17      0.295411  2 F  py         
-    14     -0.259354  2 F  pz                 5      0.243006  1 C  pz         
-    13      0.243005  2 F  py                19      0.220191  3 H  s          
-    16     -0.201035  2 F  px                20      0.174115  3 H  s          
-    12     -0.170393  2 F  px                 9      0.161250  1 C  pz         
-
- Vector   16  Occ=2.000000D+00  E=-3.629182D-01
-              MO Center=  3.1D-01, -1.7D+00,  1.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.536399  6 Cl pz                33      0.507482  6 Cl pz         
-    29     -0.242946  6 Cl pz                35      0.214868  6 Cl px         
-    31      0.203355  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.626871D-01
-              MO Center=  3.1D-01, -1.7D+00,  1.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.540713  6 Cl px                31      0.511754  6 Cl px         
-    27     -0.244953  6 Cl px                37     -0.211179  6 Cl pz         
-    33     -0.199798  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.569727D-01
-              MO Center=  3.0D-01, -1.6D+00,  2.0D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.572247  6 Cl py                32      0.546505  6 Cl py         
-    28     -0.260810  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 2.740495D-01
-              MO Center= -7.1D-02,  1.4D+00,  1.5D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.883701  3 H  s                  8      0.813536  1 C  py         
-    15     -0.434696  2 F  s                  9     -0.388139  1 C  pz         
-    17      0.385176  2 F  py                 4      0.340953  1 C  py         
-     7     -0.328391  1 C  px                13      0.219568  2 F  py         
-    18      0.174064  2 F  pz                 6     -0.170120  1 C  s          
-
- Vector   20  Occ=0.000000D+00  E= 3.065991D-01
-              MO Center= -2.2D-01,  7.9D-01, -3.3D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.144434  1 C  s                 22     -1.264477  4 H  s          
-    24     -1.202765  5 H  s                 20     -0.683359  3 H  s          
-     8     -0.408150  1 C  py                 9     -0.293071  1 C  pz         
-     1     -0.168625  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.582338D-01
-              MO Center= -3.7D-01,  8.3D-01, -4.0D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.456842  5 H  s                 22      1.400722  4 H  s          
-     7     -1.137133  1 C  px                 9      0.683269  1 C  pz         
-     3     -0.278332  1 C  px                 5      0.167934  1 C  pz         
-     8     -0.150075  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 3.805245D-01
-              MO Center=  2.4D-01,  1.0D+00,  6.2D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.788220  3 H  s                  9     -1.172773  1 C  pz         
-     7     -0.673147  1 C  px                24     -0.665749  5 H  s          
-    22     -0.597330  4 H  s                  6     -0.581386  1 C  s          
-     8     -0.430481  1 C  py                15      0.339129  2 F  s          
-    17     -0.294426  2 F  py                 5     -0.242210  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.424115D-01
-              MO Center=  3.0D-01, -1.6D+00,  1.7D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.742646  6 Cl s                 34     -1.599102  6 Cl s          
-    26     -0.417840  6 Cl s                  6     -0.326632  1 C  s          
-     4     -0.248696  1 C  py                32     -0.214274  6 Cl py         
-    36      0.205287  6 Cl py                 8      0.182818  1 C  py         
-    20      0.164654  3 H  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.667592D-01
-              MO Center=  2.5D-01, -1.3D+00,  1.9D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.891201  6 Cl px                35     -0.820312  6 Cl px         
-    33     -0.732769  6 Cl pz                37      0.674514  6 Cl pz         
-     7     -0.396352  1 C  px                 9      0.336301  1 C  pz         
-    27     -0.259275  6 Cl px                21      0.248757  4 H  s          
-    29      0.213182  6 Cl pz                23     -0.199836  5 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.734113D-01
-              MO Center=  2.6D-01, -1.4D+00,  1.5D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.912171  6 Cl pz                37     -0.845755  6 Cl pz         
-    31      0.746471  6 Cl px                35     -0.691171  6 Cl px         
-     9     -0.456082  1 C  pz                 7     -0.351615  1 C  px         
-    29     -0.264892  6 Cl pz                20      0.232995  3 H  s          
-    27     -0.216829  6 Cl px                19      0.202781  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 8.981731D-01
-              MO Center=  2.1D-01, -1.0D+00,  1.5D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.084459  6 Cl py                36     -0.974820  6 Cl py         
-     4     -0.448751  1 C  py                 8      0.347648  1 C  py         
-    28     -0.316318  6 Cl py                 6     -0.258395  1 C  s          
-    20      0.163366  3 H  s                 19      0.158970  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.638399D-01
-              MO Center= -1.2D-01,  9.4D-01, -1.6D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.045728  1 C  pz                 7      1.024732  1 C  px         
-     3     -0.570323  1 C  px                 5     -0.546056  1 C  pz         
-    19     -0.449497  3 H  s                 23      0.395305  5 H  s          
-    35     -0.287600  6 Cl px                31      0.281692  6 Cl px         
-    37     -0.270777  6 Cl pz                33      0.264325  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.685720D-01
-              MO Center= -1.1D-01,  8.6D-01,  1.4D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.975320  1 C  pz                 7     -0.864468  1 C  px         
-     5     -0.548269  1 C  pz                21      0.517744  4 H  s          
-     3      0.500380  1 C  px                23     -0.364682  5 H  s          
-    35      0.333943  6 Cl px                37     -0.327202  6 Cl pz         
-    31     -0.323325  6 Cl px                33      0.318154  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.21165380 y =   0.21896835 z =   0.42473368
-
- moments of inertia (a.u.)
- ------------------
-         901.523212759864          87.001583523269           0.748997213635
-          87.001583523269          28.409432448203         -36.573918974307
-           0.748997213635         -36.573918974307         904.669787485330
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.25   1.99  0.38  1.49  1.06  1.33
-    2 F    9     9.46   1.98  0.44  2.44  1.55  3.04
-    3 H    1     0.75   0.49  0.26
-    4 H    1     0.78   0.47  0.31
-    5 H    1     0.78   0.47  0.30
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.13
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.618387      0.000000      6.799216
-     1   0 1 0      1.852635      0.000000      9.007528
-     1   0 0 1     -0.723220      0.000000     13.980276
-
-     2   2 0 0    -20.427692      0.000000     12.101248
-     2   1 1 0      2.114549      0.000000    -40.736317
-     2   1 0 1     -0.094790      0.000000      2.749719
-     2   0 2 0    -39.743519      0.000000    432.741621
-     2   0 1 1     -0.545506      0.000000     19.831603
-     2   0 0 2    -20.437768      0.000000     15.014598
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.248476   2.214966   0.011618   -0.020458  -0.025685  -0.032399
-   2 F      -0.125282   4.986449   0.875566    0.023181   0.022448   0.044274
-   3 H       0.807666   1.785814   1.680377    0.000941   0.036769   0.009495
-   4 H       0.751865   1.724231  -1.750473    0.004926  -0.023313  -0.015878
-   5 H      -2.123863   1.336696  -0.048364   -0.007560  -0.023325  -0.006492
-   6 Cl      0.587173  -3.176885   0.361702   -0.001030   0.013106   0.000999
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
-                 ----------------------------------------
-string: finished bead   3 energy=       -595.730212
- string: running bead                     4
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.22133756    1.97301309   -0.00817321     2.000
-     2    0.11406459    5.08333513    1.30338927     1.720
-     3    0.80533640    1.87893055    1.69976845     1.300
-     4    0.76753711    1.69683808   -1.78694608     1.300
-     5   -2.16363045    1.30592445   -0.05625862     1.300
-     6    0.57218945   -3.05483177    0.35272643     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   170 )     170
-    2 (     24,   388 )     388
-    3 (      8,   108 )     108
-    4 (      9,   148 )     148
-    5 (     14,   140 )     140
-    6 (     28,   489 )     489
- number of -cosmo- surface points =      102
- molecular surface =     89.381 angstrom**2
- molecular volume  =     55.090 angstrom**3
- G(cav/disp)       =      1.307 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     212.3s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     212.3s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 104 long, buffer is 102
-rtdb_seq_get: "cosmo:qrawe" is 104 long, buffer is 102
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.920D+04 #integrals = 1.742D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6818438616  4.14D-03  1.07D-03    208.3
-                 2     -595.6818449406  1.49D-04  7.05D-05    208.4
-                 3     -595.6818452410  2.14D-05  8.71D-06    208.5
-                 4     -595.6818450798  3.08D-06  1.26D-06    208.6
-                 5     -595.6818450845  8.18D-07  2.53D-07    208.6
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6818450845
- (electrostatic) solvation energy =       595.6818450845 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.681845084458
-      One-electron energy =  -1001.665900397075
-      Two-electron energy =    318.652864518314
- Nuclear repulsion energy =     80.757318448420
-             COSMO energy =      6.573872345883
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9784
-    2  -26.0174
-    3  -11.2461
-    4  -10.3675
-    5   -7.8304
-    6   -7.8301
-    7   -7.8301
-    8   -1.4085
-    9   -0.9626
-   10   -0.9203
-   11   -0.6335
-   12   -0.6026
-   13   -0.4995
-   14   -0.4954
-   15   -0.4658
-   16   -0.3678
-   17   -0.3675
-   18   -0.3565
-   19    0.1882
-   20    0.2987
-   21    0.3517
-   22    0.3658
-   23    0.7412
-   24    0.8567
-   25    0.8612
-   26    0.9177
-   27    0.9576
-   28    0.9597
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.408485D+00
-              MO Center=  5.7D-02,  2.6D+00,  6.7D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.799533  2 F  s                 10     -0.250211  2 F  s          
-    11      0.237747  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.626277D-01
-              MO Center=  1.6D-01, -7.1D-01,  1.2D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.449161  6 Cl s                 34      0.441226  6 Cl s          
-    26     -0.373297  6 Cl s                  6      0.335059  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.203492D-01
-              MO Center=  3.8D-02,  1.2D-01,  7.5D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.495628  1 C  s                 34     -0.354413  6 Cl s          
-    30     -0.325141  6 Cl s                 26      0.277827  6 Cl s          
-     2      0.185081  1 C  s                  1     -0.170700  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.335031D-01
-              MO Center= -1.8D-02,  1.3D+00,  2.3D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.314048  1 C  pz                 9      0.235125  1 C  pz         
-    19      0.222983  3 H  s                 17     -0.209792  2 F  py         
-    13     -0.186323  2 F  py                 3      0.181172  1 C  px         
-    20      0.155139  3 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.026217D-01
-              MO Center= -1.9D-01,  1.1D+00, -1.1D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.322165  1 C  px                 7      0.266216  1 C  px         
-    21      0.211632  4 H  s                 23     -0.210582  5 H  s          
-     5     -0.191436  1 C  pz                 9     -0.158285  1 C  pz         
-    22      0.153168  4 H  s                 24     -0.152876  5 H  s          
-    16      0.151843  2 F  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.995258D-01
-              MO Center=  4.6D-02,  2.4D+00,  6.0D-01, r^2= 1.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.500622  2 F  pz                14      0.425706  2 F  pz         
-    16      0.269851  2 F  px                12      0.229771  2 F  px         
-     8     -0.154056  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.953595D-01
-              MO Center=  2.0D-02,  2.5D+00,  5.7D-01, r^2= 1.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.513749  2 F  px                12      0.437099  2 F  px         
-    18     -0.284593  2 F  pz                14     -0.242016  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.657955D-01
-              MO Center=  7.2D-02,  1.8D+00,  5.1D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.482309  2 F  py                13      0.400404  2 F  py         
-     8     -0.183748  1 C  py                 5      0.155216  1 C  pz         
-
- Vector   16  Occ=2.000000D+00  E=-3.678214D-01
-              MO Center=  3.0D-01, -1.6D+00,  1.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.514988  6 Cl pz                33      0.490500  6 Cl pz         
-    35      0.264431  6 Cl px                31      0.251676  6 Cl px         
-    29     -0.234464  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.674872D-01
-              MO Center=  3.0D-01, -1.6D+00,  1.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.515742  6 Cl px                31      0.491622  6 Cl px         
-    37     -0.260822  6 Cl pz                33     -0.248653  6 Cl pz         
-    27     -0.234932  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.564652D-01
-              MO Center=  2.8D-01, -1.2D+00,  2.4D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.561539  6 Cl py                32      0.527152  6 Cl py         
-    28     -0.251999  6 Cl py                17     -0.189193  2 F  py         
-
- Vector   19  Occ=0.000000D+00  E= 1.882215D-01
-              MO Center= -1.0D-01,  1.3D+00,  9.0D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.691241  1 C  py                 4      0.413999  1 C  py         
-    17      0.352890  2 F  py                15     -0.287799  2 F  s          
-    13      0.225884  2 F  py                20      0.213468  3 H  s          
-    18      0.199108  2 F  pz                 6      0.167924  1 C  s          
-     7     -0.157025  1 C  px                36      0.153696  6 Cl py         
-
- Vector   20  Occ=0.000000D+00  E= 2.987035D-01
-              MO Center= -2.3D-01,  8.0D-01, -2.4D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.149713  1 C  s                 24     -1.196173  5 H  s          
-    22     -1.188726  4 H  s                 20     -0.797566  3 H  s          
-     8     -0.362892  1 C  py                 9     -0.201450  1 C  pz         
-     1     -0.161590  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.517337D-01
-              MO Center= -3.5D-01,  8.0D-01, -4.6D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.485810  4 H  s                 24     -1.467205  5 H  s          
-     7     -1.177022  1 C  px                 9      0.709968  1 C  pz         
-     3     -0.269677  1 C  px                 5      0.162272  1 C  pz         
-     8     -0.151162  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 3.658002D-01
-              MO Center=  2.9D-01,  9.5D-01,  6.7D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.004203  3 H  s                  9     -1.297190  1 C  pz         
-     7     -0.752777  1 C  px                24     -0.733691  5 H  s          
-    22     -0.707003  4 H  s                  6     -0.440167  1 C  s          
-     5     -0.238605  1 C  pz                 8     -0.221473  1 C  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.411858D-01
-              MO Center=  3.1D-01, -1.7D+00,  1.9D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.750084  6 Cl s                 34     -1.602433  6 Cl s          
-    26     -0.419962  6 Cl s                  6     -0.267764  1 C  s          
-    32     -0.255465  6 Cl py                36      0.247734  6 Cl py         
-     4     -0.200632  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.566909D-01
-              MO Center=  2.2D-01, -1.1D+00,  1.8D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.816775  6 Cl px                33     -0.748660  6 Cl pz         
-    35     -0.742665  6 Cl px                37      0.681202  6 Cl pz         
-     7     -0.459647  1 C  px                 9      0.447207  1 C  pz         
-    21      0.287560  4 H  s                 27     -0.238228  6 Cl px         
-    23     -0.217630  5 H  s                 29      0.218339  6 Cl pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.611925D-01
-              MO Center=  2.1D-01, -1.1D+00,  9.2D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.836368  6 Cl pz                37     -0.765480  6 Cl pz         
-    31      0.746017  6 Cl px                35     -0.682875  6 Cl px         
-     9     -0.547785  1 C  pz                 7     -0.464369  1 C  px         
-    20      0.257262  3 H  s                 19      0.253682  3 H  s          
-    29     -0.243577  6 Cl pz                27     -0.217262  6 Cl px         
-
- Vector   26  Occ=0.000000D+00  E= 9.177001D-01
-              MO Center=  2.3D-01, -1.2D+00,  1.5D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.141452  6 Cl py                36     -1.066249  6 Cl py         
-    28     -0.329832  6 Cl py                 4     -0.261385  1 C  py         
-     6     -0.212905  1 C  s                 21      0.205483  4 H  s          
-    23      0.205198  5 H  s                 19      0.194904  3 H  s          
-    30      0.186049  6 Cl s                 31     -0.175112  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.575970D-01
-              MO Center=  6.6D-02,  6.0D-01,  5.2D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.305705  1 C  px                 3     -0.723410  1 C  px         
-    35     -0.562137  6 Cl px                31      0.538000  6 Cl px         
-    23      0.505070  5 H  s                 21     -0.297431  4 H  s          
-    19     -0.152490  3 H  s                 27     -0.151236  6 Cl px         
-
- Vector   28  Occ=0.000000D+00  E= 9.596543D-01
-              MO Center= -2.1D-01,  6.0D-01, -8.2D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.398405  1 C  pz                 5     -0.737221  1 C  pz         
-    37     -0.544880  6 Cl pz                33      0.521666  6 Cl pz         
-    21      0.420421  4 H  s                 19     -0.371815  3 H  s          
-     7      0.270014  1 C  px                20     -0.203889  3 H  s          
-     4      0.194597  1 C  py                22      0.171418  4 H  s          
-
-
- center of mass
- --------------
- x =   0.27430385 y =   0.26593908 z =   0.53418936
-
- moments of inertia (a.u.)
- ------------------
-         890.338675829390          60.390949252835           0.085385678555
-          60.390949252835          36.130659381488         -78.289842000209
-           0.085385678555         -78.289842000209         880.324308630925
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.33   1.99  0.41  1.44  1.10  1.39
-    2 F    9     9.52   1.98  0.44  2.43  1.56  3.11
-    3 H    1     0.71   0.48  0.23
-    4 H    1     0.74   0.47  0.27
-    5 H    1     0.74   0.47  0.27
-    6 Cl  17    17.95   2.00  1.96  5.91  1.05  2.94  0.99  3.11
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.713922      0.000000      8.835020
-     1   0 1 0      1.161711      0.000000     10.537648
-     1   0 0 1     -1.040387      0.000000     17.534377
-
-     2   2 0 0    -20.097664      0.000000     11.895828
-     2   1 1 0      1.482202      0.000000    -27.126758
-     2   1 0 1     -0.207144      0.000000      4.898998
-     2   0 2 0    -41.997011      0.000000    422.678378
-     2   0 1 1     -2.249175      0.000000     41.303606
-     2   0 0 2    -20.661415      0.000000     23.490438
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.221338   1.973013  -0.008173   -0.014565  -0.046598  -0.035787
-   2 F       0.114065   5.083335   1.303389    0.023646   0.030948   0.048266
-   3 H       0.805336   1.878931   1.699768   -0.002279   0.039698   0.004408
-   4 H       0.767537   1.696838  -1.786946    0.002001  -0.018761  -0.011795
-   5 H      -2.163630   1.305924  -0.056259   -0.007921  -0.019781  -0.006799
-   6 Cl      0.572189  -3.054832   0.352726   -0.000881   0.014494   0.001707
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
-string: finished bead   4 energy=       -595.681845
- string: running bead                     5
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.19486330    1.69434600   -0.02926185     2.000
-     2    0.33511806    5.16602942    1.69617356     1.720
-     3    0.78711262    2.02733643    1.70158261     1.300
-     4    0.77901977    1.68209302   -1.80411457     1.300
-     5   -2.18161638    1.29239088   -0.05680180     1.300
-     6    0.55730377   -2.93119597    0.34055312     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   159 )     159
-    2 (     24,   414 )     414
-    3 (      8,    93 )      93
-    4 (     12,   159 )     159
-    5 (     14,   143 )     143
-    6 (     28,   482 )     482
- number of -cosmo- surface points =      105
- molecular surface =     89.416 angstrom**2
- molecular volume  =     54.971 angstrom**3
- G(cav/disp)       =      1.307 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     213.3s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     213.3s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.900D+04 #integrals = 1.754D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6448794054  2.20D-03  6.45D-04    209.2
-                 2     -595.6448805238  1.28D-04  1.02D-04    209.3
-                 3     -595.6448805212  2.11D-05  1.55D-05    209.4
-                 4     -595.6448803715  2.06D-06  1.32D-06    209.5
-                 5     -595.6448803854  2.29D-07  1.42D-07    209.5
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6448803854
- (electrostatic) solvation energy =       595.6448803854 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.644880385434
-      One-electron energy =  -1001.016134737988
-      Two-electron energy =    318.505433099538
- Nuclear repulsion energy =     80.364034599683
-             COSMO energy =      6.501786653334
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9991
-    2  -25.9204
-    3  -11.2563
-    4  -10.3882
-    5   -7.8513
-    6   -7.8505
-    7   -7.8505
-    8   -1.3280
-    9   -0.9863
-   10   -0.9244
-   11   -0.6300
-   12   -0.6179
-   13   -0.4319
-   14   -0.4305
-   15   -0.4216
-   16   -0.3823
-   17   -0.3821
-   18   -0.3513
-   19    0.1366
-   20    0.2946
-   21    0.3489
-   22    0.3770
-   23    0.7398
-   24    0.8383
-   25    0.8400
-   26    0.9221
-   27    0.9518
-   28    0.9628
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.328002D+00
-              MO Center=  1.8D-01,  2.7D+00,  8.8D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.812959  2 F  s                 10     -0.251483  2 F  s          
-    11      0.233985  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.862639D-01
-              MO Center=  1.6D-01, -7.3D-01,  1.1D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.459172  6 Cl s                 34      0.433401  6 Cl s          
-    26     -0.377423  6 Cl s                  6      0.334836  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.243678D-01
-              MO Center=  2.0D-02,  9.8D-02,  3.6D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.507151  1 C  s                 34     -0.356205  6 Cl s          
-    30     -0.319695  6 Cl s                 26      0.273806  6 Cl s          
-     2      0.195502  1 C  s                  1     -0.175719  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.300393D-01
-              MO Center=  2.2D-02,  1.1D+00,  2.4D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.342550  1 C  pz                 9      0.261420  1 C  pz         
-    19      0.245223  3 H  s                  3      0.193077  1 C  px         
-    20      0.150660  3 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.179334D-01
-              MO Center= -2.2D-01,  8.5D-01, -2.1D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.349194  1 C  px                 7      0.259038  1 C  px         
-    21      0.229685  4 H  s                 23     -0.230763  5 H  s          
-     5     -0.204025  1 C  pz                24     -0.164166  5 H  s          
-    22      0.162790  4 H  s                  9     -0.151363  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.318750D-01
-              MO Center=  1.7D-01,  1.3D+00,  5.9D-01, r^2= 4.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.386315  2 F  pz                14      0.319604  2 F  pz         
-    32      0.282797  6 Cl py                36      0.250878  6 Cl py         
-     8     -0.223607  1 C  py                16      0.217811  2 F  px         
-    12      0.180319  2 F  px                17      0.150165  2 F  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.304877D-01
-              MO Center=  1.7D-01,  2.7D+00,  8.8D-01, r^2= 5.5D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.532495  2 F  px                12      0.438693  2 F  px         
-    18     -0.325257  2 F  pz                14     -0.267926  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.215676D-01
-              MO Center=  1.7D-01,  1.9D+00,  7.1D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.406362  2 F  py                13      0.335722  2 F  py         
-    18     -0.290183  2 F  pz                14     -0.239883  2 F  pz         
-    16     -0.234123  2 F  px                32      0.204746  6 Cl py         
-    36      0.205761  6 Cl py                12     -0.193523  2 F  px         
-
- Vector   16  Occ=2.000000D+00  E=-3.823423D-01
-              MO Center=  2.9D-01, -1.5D+00,  1.9D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.537866  6 Cl pz                33      0.525914  6 Cl pz         
-    29     -0.249928  6 Cl pz                35      0.188579  6 Cl px         
-    31      0.183789  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.820916D-01
-              MO Center=  2.9D-01, -1.5D+00,  1.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.538748  6 Cl px                31      0.527508  6 Cl px         
-    27     -0.250590  6 Cl px                37     -0.187334  6 Cl pz         
-    33     -0.183609  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.513263D-01
-              MO Center=  2.4D-01,  3.3D-01,  4.9D-01, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.456456  6 Cl py                32      0.410840  6 Cl py         
-    17     -0.384123  2 F  py                13     -0.306259  2 F  py         
-    28     -0.196824  6 Cl py                18     -0.167774  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.365681D-01
-              MO Center= -5.9D-02,  9.3D-01,  7.4D-02, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.712758  1 C  py                 4      0.440589  1 C  py         
-    36      0.277840  6 Cl py                17      0.233979  2 F  py         
-    32      0.181901  6 Cl py                18      0.168896  2 F  pz         
-    15     -0.159880  2 F  s                 13      0.156442  2 F  py         
-
- Vector   20  Occ=0.000000D+00  E= 2.946156D-01
-              MO Center= -2.9D-01,  8.0D-01, -3.4D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.133968  1 C  s                 24     -1.261438  5 H  s          
-    22     -1.243740  4 H  s                 20     -0.599053  3 H  s          
-     9     -0.318937  1 C  pz                 7     -0.182455  1 C  px         
-     1     -0.160597  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.489195D-01
-              MO Center= -3.5D-01,  7.9D-01, -5.0D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.552351  4 H  s                 24     -1.521239  5 H  s          
-     7     -1.227339  1 C  px                 9      0.742795  1 C  pz         
-     3     -0.262683  1 C  px                 5      0.158512  1 C  pz         
-     8     -0.158614  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 3.770463D-01
-              MO Center=  3.5D-01,  1.0D+00,  7.9D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.091145  3 H  s                  9     -1.275005  1 C  pz         
-     7     -0.735807  1 C  px                24     -0.652607  5 H  s          
-    22     -0.626891  4 H  s                  6     -0.553028  1 C  s          
-     8     -0.243587  1 C  py                 5     -0.222631  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.398145D-01
-              MO Center=  3.3D-01, -1.8D+00,  2.0D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.744193  6 Cl s                 34     -1.612666  6 Cl s          
-    26     -0.414459  6 Cl s                 32     -0.333015  6 Cl py         
-    36      0.299891  6 Cl py                 6     -0.210083  1 C  s          
-     4     -0.157720  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.383409D-01
-              MO Center=  1.5D-01, -1.0D+00,  1.4D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.082339  6 Cl pz                37     -0.969913  6 Cl pz         
-     9     -0.702858  1 C  pz                29     -0.316289  6 Cl pz         
-     5      0.312698  1 C  pz                21     -0.285080  4 H  s          
-    19      0.226554  3 H  s                 22     -0.183461  4 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.400209D-01
-              MO Center=  2.6D-01, -9.8D-01,  1.2D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.068013  6 Cl px                35     -0.958588  6 Cl px         
-     7     -0.682056  1 C  px                27     -0.311971  6 Cl px         
-     3      0.305402  1 C  px                23     -0.303219  5 H  s          
-    24     -0.198831  5 H  s                 32      0.184653  6 Cl py         
-    36     -0.166712  6 Cl py                19      0.164536  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 9.221101D-01
-              MO Center=  1.5D-01, -9.1D-01,  6.7D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36     -1.167773  6 Cl py                32      1.116649  6 Cl py         
-    34     -0.468174  6 Cl s                 30      0.426176  6 Cl s          
-    21      0.320911  4 H  s                 28     -0.316498  6 Cl py         
-     8     -0.314014  1 C  py                 9      0.314705  1 C  pz         
-    23      0.310989  5 H  s                  7      0.201998  1 C  px         
-
- Vector   27  Occ=0.000000D+00  E= 9.518000D-01
-              MO Center=  8.0D-02,  3.6D-01,  1.5D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.218886  1 C  px                 3     -0.630838  1 C  px         
-     9     -0.597612  1 C  pz                35     -0.600420  6 Cl px         
-    31      0.546199  6 Cl px                23      0.434761  5 H  s          
-    21     -0.395743  4 H  s                  5      0.307149  1 C  pz         
-    37      0.304449  6 Cl pz                33     -0.277842  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.627960D-01
-              MO Center= -1.0D-01,  2.3D-01, -9.8D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.239942  1 C  pz                 5     -0.652858  1 C  pz         
-     7      0.613361  1 C  px                37     -0.580129  6 Cl pz         
-    33      0.527147  6 Cl pz                19     -0.414017  3 H  s          
-     3     -0.354306  1 C  px                35     -0.306450  6 Cl px         
-    31      0.285060  6 Cl px                21      0.239447  4 H  s          
-
-
- center of mass
- --------------
- x =   0.33187532 y =   0.30466201 z =   0.63228227
-
- moments of inertia (a.u.)
- ------------------
-         881.543816736041          35.083674384024          -3.085588381613
-          35.083674384024          49.228872878141        -118.025715056948
-          -3.085588381613        -118.025715056948         856.083204921543
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.36   1.99  0.43  1.40  1.13  1.41
-    2 F    9     9.68   1.98  0.43  2.45  1.57  3.24
-    3 H    1     0.66   0.45  0.21
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.72   0.48  0.24
-    6 Cl  17    17.86   2.00  1.96  5.91  1.06  2.94  0.98  3.02
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.837384      0.000000     10.705563
-     1   0 1 0     -0.017544      0.000000     11.831830
-     1   0 0 1     -1.496496      0.000000     20.720060
-
-     2   2 0 0    -19.808646      0.000000     12.504423
-     2   1 1 0      0.317364      0.000000    -14.083934
-     2   1 0 1     -0.534108      0.000000      8.434250
-     2   0 2 0    -45.016494      0.000000    412.087861
-     2   0 1 1     -5.029783      0.000000     61.936571
-     2   0 0 2    -21.478801      0.000000     34.023219
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.194863   1.694346  -0.029262   -0.015488  -0.013778  -0.031263
-   2 F       0.335118   5.166029   1.696174    0.012854   0.010713   0.024799
-   3 H       0.787113   2.027336   1.701583    0.003299   0.020241   0.009682
-   4 H       0.779020   1.682093  -1.804115    0.000426  -0.010875  -0.003280
-   5 H      -2.181616   1.292391  -0.056802   -0.001814  -0.011759  -0.002920
-   6 Cl      0.557304  -2.931196   0.340553    0.000722   0.005457   0.002982
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
-string: finished bead   5 energy=       -595.644880
- string: running bead                     6
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.16755651    1.46062650   -0.03854376     2.000
-     2    0.61032108    5.15531918    2.14253417     1.720
-     3    0.76479339    2.16067604    1.68699573     1.300
-     4    0.77840309    1.67165334   -1.80773076     1.300
-     5   -2.18188858    1.29228061   -0.05698828     1.300
-     6    0.52853183   -2.78029772    0.32400867     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   160 )     160
-    2 (     26,   436 )     436
-    3 (      5,    64 )      64
-    4 (     11,   157 )     157
-    5 (     16,   152 )     152
-    6 (     28,   477 )     477
- number of -cosmo- surface points =      105
- molecular surface =     89.630 angstrom**2
- molecular volume  =     55.158 angstrom**3
- G(cav/disp)       =      1.308 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     214.2s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     214.2s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.905D+04 #integrals = 1.769D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6375594372  1.67D-03  5.32D-04    210.1
-                 2     -595.6375604189  1.06D-04  6.33D-05    210.2
-                 3     -595.6375606847  1.99D-05  1.23D-05    210.3
-                 4     -595.6375605061  2.79D-06  1.16D-06    210.4
-                 5     -595.6375607200  1.65D-06  7.99D-07    210.5
-                 6     -595.6375605770  1.17D-06  8.48D-07    210.5
-                 7     -595.6375606517  5.01D-07  2.02D-07    210.6
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6375606517
- (electrostatic) solvation energy =       595.6375606517 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.637560651657
-      One-electron energy =  -1002.442777415467
-      Two-electron energy =    319.240903040022
- Nuclear repulsion energy =     81.112303902614
-             COSMO energy =      6.452009821174
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0306
-    2  -25.8566
-    3  -11.2425
-    4  -10.4202
-    5   -7.8835
-    6   -7.8819
-    7   -7.8818
-    8   -1.2798
-    9   -1.0167
-   10   -0.9182
-   11   -0.6155
-   12   -0.6089
-   13   -0.4346
-   14   -0.4054
-   15   -0.4039
-   16   -0.3838
-   17   -0.3775
-   18   -0.3390
-   19    0.1304
-   20    0.2987
-   21    0.3499
-   22    0.4107
-   23    0.7360
-   24    0.8220
-   25    0.8244
-   26    0.9047
-   27    0.9558
-   28    0.9752
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.279761D+00
-              MO Center=  3.2D-01,  2.7D+00,  1.1D+00, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.818916  2 F  s                 10     -0.251814  2 F  s          
-    11      0.230665  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.016704D+00
-              MO Center=  1.8D-01, -9.0D-01,  1.1D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.496140  6 Cl s                 34      0.448570  6 Cl s          
-    26     -0.403201  6 Cl s                  6      0.295414  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.182273D-01
-              MO Center= -2.7D-02,  2.7D-01, -1.3D-02, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.553356  1 C  s                 34     -0.319618  6 Cl s          
-    30     -0.277286  6 Cl s                 26      0.237020  6 Cl s          
-     2      0.201619  1 C  s                  1     -0.186624  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.155060D-01
-              MO Center= -1.9D-01,  7.5D-01, -2.3D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.338184  1 C  px                 7      0.250795  1 C  px         
-    21      0.234079  4 H  s                 23     -0.225680  5 H  s          
-     5     -0.215624  1 C  pz                22      0.168065  4 H  s          
-    24     -0.163771  5 H  s                  9     -0.161365  1 C  pz         
-
- Vector   12  Occ=2.000000D+00  E=-6.088763D-01
-              MO Center=  4.0D-02,  1.0D+00,  2.8D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.329529  1 C  pz                 9      0.270317  1 C  pz         
-    19      0.239404  3 H  s                  3      0.201693  1 C  px         
-     7      0.165567  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.346326D-01
-              MO Center=  2.2D-01, -4.8D-01,  2.7D-01, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.458860  6 Cl py                36      0.422007  6 Cl py         
-    28     -0.218337  6 Cl py                 8     -0.199417  1 C  py         
-    17      0.170048  2 F  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.054083D-01
-              MO Center=  2.8D-01, -1.3D+00,  2.1D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.499478  6 Cl pz                37      0.488767  6 Cl pz         
-    31      0.260117  6 Cl px                35      0.254472  6 Cl px         
-    29     -0.235203  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.039020D-01
-              MO Center=  2.7D-01, -1.4D+00,  1.7D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.503909  6 Cl px                35      0.493472  6 Cl px         
-    33     -0.264403  6 Cl pz                37     -0.259022  6 Cl pz         
-    27     -0.237165  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.837939D-01
-              MO Center=  3.2D-01,  2.7D+00,  1.1D+00, r^2= 5.7D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.546576  2 F  px                12      0.439697  2 F  px         
-    18     -0.318102  2 F  pz                14     -0.255982  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.775002D-01
-              MO Center=  3.2D-01,  2.5D+00,  1.1D+00, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.475742  2 F  pz                14      0.381263  2 F  pz         
-    16      0.307578  2 F  px                12      0.247637  2 F  px         
-    17     -0.229719  2 F  py                20      0.213404  3 H  s          
-    13     -0.192725  2 F  py                 6     -0.163534  1 C  s          
-
- Vector   18  Occ=2.000000D+00  E=-3.390481D-01
-              MO Center=  2.9D-01,  1.8D+00,  8.8D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.506679  2 F  py                13      0.404716  2 F  py         
-    36     -0.279477  6 Cl py                32     -0.238253  6 Cl py         
-     6      0.220014  1 C  s                 18      0.216819  2 F  pz         
-     9      0.171439  1 C  pz                14      0.170858  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.303962D-01
-              MO Center= -1.7D-02,  4.5D-01,  4.1D-02, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.771180  1 C  py                36      0.440845  6 Cl py         
-     4      0.423150  1 C  py                 6     -0.267146  1 C  s          
-    32      0.245526  6 Cl py                34      0.173841  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 2.987209D-01
-              MO Center= -3.5D-01,  7.9D-01, -4.1D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.089201  1 C  s                 24     -1.332833  5 H  s          
-    22     -1.294981  4 H  s                  9     -0.449077  1 C  pz         
-    20     -0.410651  3 H  s                  7     -0.298499  1 C  px         
-     1     -0.154329  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.499382D-01
-              MO Center= -3.5D-01,  7.8D-01, -5.1D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.576612  4 H  s                 24     -1.532601  5 H  s          
-     7     -1.253500  1 C  px                 9      0.755875  1 C  pz         
-     3     -0.255570  1 C  px                 8     -0.162671  1 C  py         
-     5      0.154110  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 4.106642D-01
-              MO Center=  3.9D-01,  1.1D+00,  8.5D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.111232  3 H  s                  9     -1.192347  1 C  pz         
-     6     -0.728211  1 C  s                  7     -0.661567  1 C  px         
-    24     -0.491775  5 H  s                 22     -0.487061  4 H  s          
-     8     -0.359137  1 C  py                15     -0.284113  2 F  s          
-    17      0.262308  2 F  py                 5     -0.209845  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.359575D-01
-              MO Center=  3.3D-01, -1.8D+00,  1.9D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.724377  6 Cl s                 34     -1.629916  6 Cl s          
-    32     -0.419435  6 Cl py                26     -0.402199  6 Cl s          
-    36      0.339724  6 Cl py                 6     -0.167950  1 C  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.219774D-01
-              MO Center=  1.9D-01, -1.1D+00,  1.4D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.070028  6 Cl pz                37     -0.958976  6 Cl pz         
-     9     -0.504375  1 C  pz                29     -0.311888  6 Cl pz         
-    31      0.285870  6 Cl px                 5      0.275344  1 C  pz         
-    35     -0.256133  6 Cl px                19      0.252444  3 H  s          
-    21     -0.199163  4 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.244378D-01
-              MO Center=  2.4D-01, -1.0D+00,  1.5D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.057845  6 Cl px                35     -0.948340  6 Cl px         
-     7     -0.533470  1 C  px                27     -0.308222  6 Cl px         
-    33     -0.294293  6 Cl pz                23     -0.267244  5 H  s          
-     3      0.265327  1 C  px                37      0.263569  6 Cl pz         
-    21      0.205297  4 H  s                  9      0.168507  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 9.046584D-01
-              MO Center=  1.1D-01, -6.7D-01,  4.8D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.284395  6 Cl py                32     -1.051645  6 Cl py         
-    34      0.806553  6 Cl s                  8      0.660597  1 C  py         
-    30     -0.637796  6 Cl s                  9     -0.334061  1 C  pz         
-    21     -0.311503  4 H  s                 23     -0.301161  5 H  s          
-    28      0.292619  6 Cl py                 7     -0.250356  1 C  px         
-
- Vector   27  Occ=0.000000D+00  E= 9.557608D-01
-              MO Center=  8.2D-02,  3.3D-01,  1.7D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.268948  1 C  px                 9     -0.679128  1 C  pz         
-     3     -0.634955  1 C  px                35     -0.594979  6 Cl px         
-    31      0.488642  6 Cl px                23      0.447676  5 H  s          
-    21     -0.418588  4 H  s                  5      0.335960  1 C  pz         
-    37      0.325502  6 Cl pz                33     -0.268673  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.752030D-01
-              MO Center= -9.8D-02,  1.6D-01, -1.3D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.232665  1 C  pz                 5     -0.677656  1 C  pz         
-     7      0.636474  1 C  px                37     -0.594029  6 Cl pz         
-    33      0.483228  6 Cl pz                19     -0.412803  3 H  s          
-     3     -0.380316  1 C  px                35     -0.344827  6 Cl px         
-    31      0.283039  6 Cl px                21      0.255172  4 H  s          
-
-
- center of mass
- --------------
- x =   0.39748685 y =   0.33933880 z =   0.74493046
-
- moments of inertia (a.u.)
- ------------------
-         860.879545358315           3.716692994540         -10.488127098300
-           3.716692994540          71.060538502616        -160.782963528767
-         -10.488127098300        -160.782963528767         814.378684639927
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.46   1.99  0.42  1.42  1.18  1.45
-    2 F    9     9.78   1.98  0.42  2.47  1.58  3.33
-    3 H    1     0.64   0.42  0.22
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.72   0.48  0.24
-    6 Cl  17    17.68   2.00  1.96  5.91  1.07  2.94  0.95  2.85
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.968144      0.000000     12.833900
-     1   0 1 0     -1.236780      0.000000     13.021180
-     1   0 0 1     -1.963529      0.000000     24.381969
-
-     2   2 0 0    -19.861730      0.000000     14.221216
-     2   1 1 0     -1.428792      0.000000      2.002164
-     2   1 0 1     -1.206717      0.000000     14.726087
-     2   0 2 0    -45.581926      0.000000    392.540299
-     2   0 1 1     -8.092315      0.000000     84.306457
-     2   0 0 2    -23.123510      0.000000     49.224768
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.167557   1.460627  -0.038544   -0.016604   0.015609  -0.028919
-   2 F       0.610321   5.155319   2.142534    0.001673   0.001717   0.003573
-   3 H       0.764793   2.160676   1.686996    0.011176   0.000861   0.018221
-   4 H       0.778403   1.671653  -1.807731    0.001069  -0.003887   0.002048
-   5 H      -2.181889   1.292281  -0.056988    0.000068  -0.005195   0.001352
-   6 Cl      0.528532  -2.780298   0.324009    0.002618  -0.009104   0.003725
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
-string: finished bead   6 energy=       -595.637561
+ string: finished bead   6 energy=       -595.609782
  string: running bead                     7
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.50795298    0.76536620   -0.76493388     2.000
+     2    1.93775457    6.48993368    3.52470760     1.720
+     3    0.26464938    2.72483888    0.64964875     1.300
+     4    0.35669723    0.99546789   -2.67255637     1.300
+     5   -2.75528840    0.92497448   -0.73134964     1.300
+     6    1.22047275   -2.94347598    1.28313140     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     31,     0 )       0
+    3 (     16,     0 )       0
+    4 (     15,     0 )       0
+    5 (     16,     0 )       0
+    6 (     27,     0 )       0
+ number of -cosmo- surface points =      123
+ molecular surface =    123.539 angstrom**2
+ molecular volume  =     74.740 angstrom**3
+ G(cav/disp)       =      1.478 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -97480,31 +74839,882 @@ string: finished bead   6 energy=       -595.637561
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     211.1s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     211.1s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5083323522  6.87D-01  1.65D-01    211.1
+                 2     -595.5366289832  2.12D-01  7.58D-02    211.2
+                 3     -595.5408491725  1.82D-02  8.38D-03    211.3
+                 4     -595.5409411331  2.20D-03  1.78D-03    211.5
+                 5     -595.5409429640  6.18D-04  5.30D-04    211.7
+                 6     -595.5409431233  1.85D-04  1.60D-04    211.9
+                 7     -595.5409431401  5.59D-05  4.84D-05    212.2
+                 8     -595.5409431363  1.70D-05  1.47D-05    212.4
+                 9     -595.5409431410  5.16D-06  4.44D-06    212.6
+                10     -595.5409431340  1.56D-06  1.36D-06    212.7
+                11     -595.5409431325  4.77D-07  4.03D-07    212.8
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5409431325
+ (electrostatic) solvation energy =       595.5409431325 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.540943132506
+      One-electron energy =   -972.598834261528
+      Two-electron energy =    304.360146045159
+ Nuclear repulsion energy =     66.606025237660
+             COSMO energy =      6.091719846204
+
+        Time for solution =      1.7s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0752
+    2  -25.7644
+    3  -11.3242
+    4  -10.4625
+    5   -7.9257
+    6   -7.9238
+    7   -7.9237
+    8   -1.2046
+    9   -1.0276
+   10   -0.9217
+   11   -0.6048
+   12   -0.5413
+   13   -0.4413
+   14   -0.4313
+   15   -0.4290
+   16   -0.3146
+   17   -0.3145
+   18   -0.3091
+   19    0.0318
+   20    0.2340
+   21    0.2708
+   22    0.3137
+   23    0.7107
+   24    0.7907
+   25    0.8033
+   26    0.8947
+   27    0.9764
+   28    1.0046
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.204620D+00
+              MO Center=  1.0D+00,  3.4D+00,  1.9D+00, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.841245  2 F  s                 10     -0.254320  2 F  s          
+    11      0.225765  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.027608D+00
+              MO Center=  5.6D-01, -1.4D+00,  5.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.557342  6 Cl s                 34      0.501076  6 Cl s          
+    26     -0.448370  6 Cl s                  6      0.179041  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.217295D-01
+              MO Center= -2.4D-01,  3.6D-01, -4.5D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.618261  1 C  s                  2      0.209447  1 C  s          
+     1     -0.200471  1 C  s                 34     -0.182803  6 Cl s          
+    30     -0.169799  6 Cl s                 21      0.151826  4 H  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.047681D-01
+              MO Center= -4.1D-01,  4.4D-01, -5.9D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.309739  1 C  px                 5     -0.259424  1 C  pz         
+     7      0.250470  1 C  px                21      0.231217  4 H  s          
+     9     -0.205980  1 C  pz                23     -0.201778  5 H  s          
+    22      0.172546  4 H  s                 24     -0.165362  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.412732D-01
+              MO Center= -1.8D-01,  6.7D-01, -1.4D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.250084  1 C  pz                20      0.244830  3 H  s          
+     9      0.231725  1 C  pz                19      0.220152  3 H  s          
+     3      0.217377  1 C  px                 7      0.202445  1 C  px         
+     4      0.179373  1 C  py                 8      0.174850  1 C  py         
+
+ Vector   13  Occ=2.000000D+00  E=-4.413302D-01
+              MO Center=  4.6D-01, -1.1D+00,  4.6D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.318836  6 Cl py                36      0.297880  6 Cl py         
+    33     -0.290713  6 Cl pz                37     -0.271228  6 Cl pz         
+    31     -0.237548  6 Cl px                35     -0.222462  6 Cl px         
+     8     -0.199401  1 C  py                 4     -0.160839  1 C  py         
+    28     -0.152270  6 Cl py         
+
+ Vector   14  Occ=2.000000D+00  E=-4.312738D-01
+              MO Center=  6.3D-01, -1.5D+00,  6.6D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.460513  6 Cl px                35      0.425819  6 Cl px         
+    33     -0.367139  6 Cl pz                37     -0.339480  6 Cl pz         
+    27     -0.214388  6 Cl px                29      0.170864  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.289606D-01
+              MO Center=  6.1D-01, -1.5D+00,  6.4D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.412984  6 Cl py                36      0.382314  6 Cl py         
+    33      0.324747  6 Cl pz                37      0.299998  6 Cl pz         
+    31      0.247225  6 Cl px                35      0.228301  6 Cl px         
+    28     -0.192748  6 Cl py                29     -0.150746  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.145633D-01
+              MO Center=  1.0D+00,  3.4D+00,  1.9D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.468847  2 F  pz                16     -0.423829  2 F  px         
+    14      0.365006  2 F  pz                12     -0.330100  2 F  px         
+    17     -0.151726  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.145330D-01
+              MO Center=  1.0D+00,  3.4D+00,  1.9D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.437525  2 F  px                17     -0.400372  2 F  py         
+    12      0.340730  2 F  px                13     -0.311788  2 F  py         
+    18      0.265949  2 F  pz                14      0.207115  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.091294D-01
+              MO Center=  1.0D+00,  3.4D+00,  1.8D+00, r^2= 6.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.483728  2 F  py                13      0.374406  2 F  py         
+    18      0.359108  2 F  pz                14      0.277798  2 F  pz         
+    16      0.224392  2 F  px                12      0.173775  2 F  px         
+    20     -0.159052  3 H  s          
+
+ Vector   19  Occ=0.000000D+00  E= 3.180871D-02
+              MO Center= -1.5D-02, -1.8D-01, -7.3D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.561045  1 C  s                  8     -0.516444  1 C  py         
+    36     -0.356651  6 Cl py                 4     -0.303911  1 C  py         
+     9      0.266844  1 C  pz                32     -0.244241  6 Cl py         
+    37      0.200402  6 Cl pz                 7      0.178979  1 C  px         
+    35      0.175400  6 Cl px                 5      0.163772  1 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 2.340352D-01
+              MO Center=  7.9D-04,  1.2D+00,  1.2D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.293135  3 H  s                  6     -1.120878  1 C  s          
+     8     -0.704216  1 C  py                24      0.348816  5 H  s          
+    22      0.340034  4 H  s                  9     -0.268338  1 C  pz         
+     4     -0.246125  1 C  py         
+
+ Vector   21  Occ=0.000000D+00  E= 2.707706D-01
+              MO Center= -9.7D-01,  5.1D-01, -5.3D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.446498  5 H  s                  6     -1.150549  1 C  s          
+     7      0.779262  1 C  px                22      0.724467  4 H  s          
+     9      0.530294  1 C  pz                20     -0.358098  3 H  s          
+     3      0.236047  1 C  px                 5      0.154843  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 3.136917D-01
+              MO Center= -1.2D-01,  5.1D-01, -1.2D+00, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.737926  4 H  s                  9      0.939790  1 C  pz         
+     7     -0.848383  1 C  px                24     -0.814562  5 H  s          
+     6     -0.563689  1 C  s                  5      0.231873  1 C  pz         
+     3     -0.213786  1 C  px         
+
+ Vector   23  Occ=0.000000D+00  E= 7.107207D-01
+              MO Center=  7.6D-01, -1.8D+00,  8.0D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.738200  6 Cl s                 34     -1.638771  6 Cl s          
+    26     -0.404600  6 Cl s                 32     -0.312804  6 Cl py         
+    36      0.265332  6 Cl py                33      0.159137  6 Cl pz         
+     4     -0.157390  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 7.906751D-01
+              MO Center=  4.6D-01, -1.1D+00,  4.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.792581  6 Cl px                33     -0.751326  6 Cl pz         
+    35     -0.721047  6 Cl px                37      0.690277  6 Cl pz         
+     9      0.337464  1 C  pz                 7     -0.315425  1 C  px         
+    21      0.263472  4 H  s                  3      0.248588  1 C  px         
+     5     -0.240684  1 C  pz                27     -0.230144  6 Cl px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.033022D-01
+              MO Center=  5.2D-01, -1.3D+00,  5.3D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.700315  6 Cl pz                31      0.662190  6 Cl px         
+    37     -0.661438  6 Cl pz                32      0.631414  6 Cl py         
+    35     -0.625622  6 Cl px                36     -0.575111  6 Cl py         
+    29     -0.202115  6 Cl pz                 9     -0.199428  1 C  pz         
+    27     -0.191081  6 Cl px                 5      0.183315  1 C  pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.946835D-01
+              MO Center=  4.0D-01, -1.0D+00,  3.9D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.124418  6 Cl py                32     -0.980120  6 Cl py         
+    34      0.725806  6 Cl s                 30     -0.619636  6 Cl s          
+     9     -0.522327  1 C  pz                35     -0.506064  6 Cl px         
+    31      0.441464  6 Cl px                37     -0.392074  6 Cl pz         
+     8      0.352186  1 C  py                33      0.331521  6 Cl pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.763804D-01
+              MO Center= -5.7D-02, -1.0D-01, -3.3D-02, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.165457  1 C  pz                 5     -0.730723  1 C  pz         
+     7     -0.671127  1 C  px                37     -0.619097  6 Cl pz         
+    33      0.558083  6 Cl pz                21      0.507332  4 H  s          
+     3      0.286399  1 C  px                35      0.270810  6 Cl px         
+    22      0.258038  4 H  s                  6     -0.243337  1 C  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.004563D+00
+              MO Center= -1.2D-01, -2.2D-02, -3.4D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.143693  1 C  px                 3     -0.753453  1 C  px         
+    35     -0.526069  6 Cl px                 8      0.502514  1 C  py         
+    31      0.457867  6 Cl px                23      0.453298  5 H  s          
+     9      0.445177  1 C  pz                 5     -0.381406  1 C  pz         
+     4     -0.339014  1 C  py                20     -0.287676  3 H  s          
+
+
+ center of mass
+ --------------
+ x =   1.03269953 y =   0.49621759 z =   1.44770791
+
+ moments of inertia (a.u.)
+ ------------------
+        1266.746606978584         -71.795743510768         -87.283157097748
+         -71.795743510768         224.985566032570        -244.352098721734
+         -87.283157097748        -244.352098721734        1163.350125913213
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.42   1.99  0.38  1.31  1.20  1.55
+    2 F    9     9.96   1.98  0.41  2.48  1.61  3.49
+    3 H    1     0.73   0.34  0.39
+    4 H    1     0.68   0.44  0.23
+    5 H    1     0.69   0.40  0.28
+    6 Cl  17    17.52   2.00  1.96  5.90  1.10  2.91  0.93  2.72
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -2.915057      0.000000     33.006168
+     1   0 1 0     -3.980516      0.000000     17.607790
+     1   0 0 1     -4.620455      0.000000     46.191742
+
+     2   2 0 0    -23.249301      0.000000     68.453432
+     2   1 1 0    -10.906280      0.000000     48.306756
+     2   1 0 1     -7.128317      0.000000     91.657639
+     2   0 2 0    -63.674488      0.000000    539.148010
+     2   0 1 1    -20.833324      0.000000    136.589875
+     2   0 0 2    -31.675495      0.000000    151.411534
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.507953   0.765366  -0.764934    0.012317  -0.101167  -0.041562
+   2 F       1.937755   6.489934   3.524708    0.004951   0.011133   0.008679
+   3 H       0.264649   2.724839   0.649649    0.015049   0.076275   0.035562
+   4 H       0.356697   0.995468  -2.672556    0.003968   0.027524  -0.025775
+   5 H      -2.755288   0.924974  -0.731350   -0.060456   0.031489  -0.004303
+   6 Cl      1.220473  -2.943476   1.283131    0.024170  -0.045254   0.027398
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   7 energy=       -595.540943
+ string: running bead                     8
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.15430153    1.31442667   -0.03597059     2.000
-     2    0.94736155    5.05312986    2.67178949     1.720
-     3    0.73637796    2.24827358    1.65746812     1.300
-     4    0.76051256    1.65939119   -1.80615943     1.300
-     5   -2.17973982    1.29052574   -0.06046453     1.300
-     6    0.51668837   -2.62528429    0.33581496     2.050
+     1   -0.53677528    0.80186662   -0.78655264     2.000
+     2    2.51194742    7.62617807    4.07119532     1.720
+     3    0.51558901    3.10415254    0.87612596     1.300
+     4    0.35644444    0.99481905   -2.67255135     1.300
+     5   -3.18744758    0.31648248   -1.28561465     1.300
+     6    1.55090679   -3.81909423    1.38288128     2.050
  number of segments per atom =         32
- number of   points per atom =        640
+ number of   points per atom =         32
  atom (   nspa,  nppa )
  ----------------------
-    1 (     21,   170 )     170
-    2 (     28,   449 )     449
-    3 (      4,    35 )      35
-    4 (     11,   164 )     164
-    5 (     16,   160 )     160
-    6 (     28,   467 )     467
- number of -cosmo- surface points =      108
- molecular surface =     89.881 angstrom**2
- molecular volume  =     55.349 angstrom**3
- G(cav/disp)       =      1.309 kcal/mol
+    1 (     23,     0 )       0
+    2 (     32,     0 )       0
+    3 (     20,     0 )       0
+    4 (     15,     0 )       0
+    5 (     20,     0 )       0
+    6 (     30,     0 )       0
+ number of -cosmo- surface points =      140
+ molecular surface =    137.136 angstrom**2
+ molecular volume  =     82.330 angstrom**3
+ G(cav/disp)       =      1.546 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     213.0s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     213.0s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.3597147914  7.24D-01  2.04D-01    213.1
+                 2     -595.3970810414  2.06D-01  7.25D-02    213.1
+                 3     -595.4039996829  2.44D-02  1.53D-02    213.3
+                 4     -595.4042610916  6.09D-03  4.35D-03    213.5
+                 5     -595.4042805423  1.72D-03  1.18D-03    213.7
+                 6     -595.4042820728  4.88D-04  3.20D-04    213.9
+                 7     -595.4042821925  1.39D-04  8.67D-05    214.2
+                 8     -595.4042822010  4.01D-05  2.35D-05    214.4
+                 9     -595.4042822012  1.16D-05  6.84D-06    214.7
+                10     -595.4042822024  3.38D-06  2.06D-06    214.8
+                11     -595.4042821963  1.01D-06  6.44D-07    215.0
+                12     -595.4042821890  2.86D-07  1.78D-07    215.1
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.4042821890
+ (electrostatic) solvation energy =       595.4042821890 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.404282188959
+      One-electron energy =   -952.039560581622
+      Two-electron energy =    294.555819046572
+ Nuclear repulsion energy =     56.113519184215
+             COSMO energy =      5.965940161876
+
+        Time for solution =      2.1s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0202
+    2  -25.7492
+    3  -11.3867
+    4  -10.4083
+    5   -7.8714
+    6   -7.8706
+    7   -7.8705
+    8   -1.1955
+    9   -0.9781
+   10   -0.9180
+   11   -0.5751
+   12   -0.5262
+   13   -0.3952
+   14   -0.3947
+   15   -0.3917
+   16   -0.3046
+   17   -0.3046
+   18   -0.3033
+   19   -0.0190
+   20    0.1098
+   21    0.1878
+   22    0.2917
+   23    0.7095
+   24    0.8161
+   25    0.8363
+   26    0.8539
+   27    0.9298
+   28    1.0059
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.195528D+00
+              MO Center=  1.3D+00,  4.0D+00,  2.2D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843032  2 F  s                 10     -0.254362  2 F  s          
+    11      0.224574  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.780765D-01
+              MO Center=  7.8D-01, -1.9D+00,  6.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.556071  6 Cl s                 34      0.539614  6 Cl s          
+    26     -0.458280  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.180382D-01
+              MO Center= -1.9D-01,  3.9D-01, -6.5D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.624439  1 C  s                  2      0.227348  1 C  s          
+     1     -0.205289  1 C  s                 21      0.188451  4 H  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.750854D-01
+              MO Center= -5.1D-01,  4.2D-01, -5.2D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5     -0.288452  1 C  pz                 3      0.284618  1 C  px         
+     7      0.247262  1 C  px                 9     -0.226059  1 C  pz         
+    21      0.226237  4 H  s                  6     -0.209344  1 C  s          
+    24     -0.187593  5 H  s                 22      0.179888  4 H  s          
+    23     -0.159715  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.262250D-01
+              MO Center= -2.6D-01,  7.4D-01, -1.8D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.249337  3 H  s                  9      0.237814  1 C  pz         
+     7      0.234671  1 C  px                 5      0.231305  1 C  pz         
+     3      0.210470  1 C  px                 8      0.209127  1 C  py         
+    19      0.188743  3 H  s                  4      0.187052  1 C  py         
+    24     -0.157912  5 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-3.951820D-01
+              MO Center=  8.2D-01, -2.0D+00,  7.3D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.479615  6 Cl pz                37      0.479633  6 Cl pz         
+    31     -0.301439  6 Cl px                35     -0.299007  6 Cl px         
+    29     -0.226962  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-3.947214D-01
+              MO Center=  8.1D-01, -2.0D+00,  7.3D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.428720  6 Cl px                35      0.427930  6 Cl px         
+    33      0.281505  6 Cl pz                37      0.281390  6 Cl pz         
+    32      0.243792  6 Cl py                36      0.240333  6 Cl py         
+    27     -0.202775  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.916809D-01
+              MO Center=  7.3D-01, -1.8D+00,  6.4D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.491264  6 Cl py                32      0.479484  6 Cl py         
+    28     -0.228729  6 Cl py                35     -0.210408  6 Cl px         
+    31     -0.204872  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.046262D-01
+              MO Center=  1.3D+00,  4.0D+00,  2.2D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.494336  2 F  pz                14      0.382424  2 F  pz         
+    16     -0.383565  2 F  px                12     -0.296725  2 F  px         
+    17     -0.182497  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.046179D-01
+              MO Center=  1.3D+00,  4.0D+00,  2.2D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.478235  2 F  px                17     -0.377308  2 F  py         
+    12      0.369971  2 F  px                13     -0.291886  2 F  py         
+    18      0.231778  2 F  pz                14      0.179310  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.032554D-01
+              MO Center=  1.3D+00,  4.0D+00,  2.1D+00, r^2= 4.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.498301  2 F  py                13      0.384618  2 F  py         
+    18      0.355374  2 F  pz                14      0.274310  2 F  pz         
+    16      0.220911  2 F  px                12      0.170515  2 F  px         
+
+ Vector   19  Occ=0.000000D+00  E=-1.898116D-02
+              MO Center= -1.6D-01,  1.9D-01, -1.8D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.470064  1 C  s                  8     -0.432827  1 C  py         
+     4     -0.289413  1 C  py                20     -0.276085  3 H  s          
+     9      0.254102  1 C  pz                24     -0.224355  5 H  s          
+     7      0.185900  1 C  px                36     -0.185684  6 Cl py         
+     5      0.182872  1 C  pz                32     -0.164175  6 Cl py         
+
+ Vector   20  Occ=0.000000D+00  E= 1.097567D-01
+              MO Center= -2.2D-01,  1.0D+00, -5.1D-03, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.830081  3 H  s                  6     -0.672553  1 C  s          
+     8     -0.527040  1 C  py                24      0.466643  5 H  s          
+     4     -0.266358  1 C  py                 7      0.195908  1 C  px         
+    19      0.182206  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 1.877811D-01
+              MO Center= -1.0D+00,  4.5D-01, -4.4D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.078619  5 H  s                  7      0.730093  1 C  px         
+    20     -0.537468  3 H  s                  6     -0.360981  1 C  s          
+     9      0.320065  1 C  pz                 8      0.317999  1 C  py         
+     3      0.312748  1 C  px                23      0.155368  5 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 2.916686D-01
+              MO Center=  1.7D-01,  5.2D-01, -1.4D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.894979  4 H  s                  6     -1.172632  1 C  s          
+     9      0.955702  1 C  pz                 7     -0.489667  1 C  px         
+     5      0.250326  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.095130D-01
+              MO Center=  7.8D-01, -1.9D+00,  6.7D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.761969  6 Cl s                 34     -1.622551  6 Cl s          
+    26     -0.420547  6 Cl s                  4     -0.251309  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.160703D-01
+              MO Center=  5.0D-01, -1.3D+00,  4.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.870438  6 Cl pz                37     -0.797168  6 Cl pz         
+     9     -0.569359  1 C  pz                31     -0.569065  6 Cl px         
+    35      0.518245  6 Cl px                 5      0.366408  1 C  pz         
+     7      0.339609  1 C  px                21     -0.321489  4 H  s          
+     3     -0.254184  1 C  px                29     -0.253465  6 Cl pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.362996D-01
+              MO Center=  7.6D-01, -1.9D+00,  6.6D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.883317  6 Cl px                35     -0.823236  6 Cl px         
+    32      0.607463  6 Cl py                36     -0.566903  6 Cl py         
+    33      0.538688  6 Cl pz                37     -0.501791  6 Cl pz         
+    27     -0.255902  6 Cl px                 7     -0.194110  1 C  px         
+     3      0.182621  1 C  px                28     -0.175900  6 Cl py         
+
+ Vector   26  Occ=0.000000D+00  E= 8.539349D-01
+              MO Center=  6.4D-01, -1.6D+00,  5.3D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.944475  6 Cl py                36     -0.848634  6 Cl py         
+    31     -0.435134  6 Cl px                 4     -0.394333  1 C  py         
+    35      0.391571  6 Cl px                33     -0.334493  6 Cl pz         
+    37      0.294911  6 Cl pz                28     -0.275935  6 Cl py         
+     5      0.221670  1 C  pz                 8      0.211746  1 C  py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.297914D-01
+              MO Center=  5.9D-03, -2.8D-01,  1.3D-03, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.089301  1 C  pz                 5     -0.650195  1 C  pz         
+     7     -0.563041  1 C  px                33      0.549438  6 Cl pz         
+    37     -0.548056  6 Cl pz                21      0.506128  4 H  s          
+    35      0.393194  6 Cl px                31     -0.379784  6 Cl px         
+     3      0.341912  1 C  px                 6     -0.251957  1 C  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.005898D+00
+              MO Center= -2.0D-01,  5.1D-01, -2.2D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.007598  1 C  px                20     -0.891082  3 H  s          
+     8      0.806003  1 C  py                24      0.750529  5 H  s          
+     3     -0.694499  1 C  px                 4     -0.580004  1 C  py         
+     9      0.506697  1 C  pz                19      0.422788  3 H  s          
+     5     -0.364683  1 C  pz                35     -0.255601  6 Cl px         
+
+
+ center of mass
+ --------------
+ x =   1.35063914 y =   0.36828505 z =   1.64020854
+
+ moments of inertia (a.u.)
+ ------------------
+        1837.347224449410        -118.292640440743        -125.142263100216
+        -118.292640440743         305.448369127060        -355.580985410131
+        -125.142263100216        -355.580985410131        1716.352347025756
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.25   1.99  0.40  1.16  1.25  1.45
+    2 F    9     9.99   1.98  0.41  2.48  1.61  3.51
+    3 H    1     0.63   0.23  0.40
+    4 H    1     0.65   0.45  0.20
+    5 H    1     0.65   0.28  0.36
+    6 Cl  17    17.83   2.00  1.96  5.91  1.07  2.92  0.97  3.00
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -4.319188      0.000000     43.436876
+     1   0 1 0     -3.286216      0.000000     12.937655
+     1   0 0 1     -5.972072      0.000000     52.348384
+
+     2   2 0 0    -26.079337      0.000000    109.960693
+     2   1 1 0    -14.011186      0.000000     70.080779
+     2   1 0 1    -10.458506      0.000000    134.630043
+     2   0 2 0    -86.534531      0.000000    785.964030
+     2   0 1 1    -26.682910      0.000000    185.515715
+     2   0 0 2    -36.481596      0.000000    194.956736
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.536775   0.801867  -0.786553    0.056826  -0.083948   0.002621
+   2 F       2.511947   7.626178   4.071195    0.001228   0.002598   0.002006
+   3 H       0.515589   3.104153   0.876126    0.033885   0.087147   0.041034
+   4 H       0.356444   0.994819  -2.672551   -0.006859   0.023818  -0.022702
+   5 H      -3.187448   0.316482  -1.285615   -0.096178  -0.005387  -0.035569
+   6 Cl      1.550907  -3.819094   1.382881    0.011098  -0.024227   0.012612
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   8 energy=       -595.404282
+ string: running bead                     9
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.53340130    0.78445524   -0.78565530     2.000
+     2    3.06927458    8.87290554    4.75581895     1.720
+     3    0.72182669    3.50520321    1.12907572     1.300
+     4    0.34815876    1.00393820   -2.68765525     1.300
+     5   -3.59961801    0.21334119   -1.79289212     1.300
+     6    1.87465119   -4.77842325    1.79286122     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     24,     0 )       0
+    2 (     32,     0 )       0
+    3 (     23,     0 )       0
+    4 (     15,     0 )       0
+    5 (     22,     0 )       0
+    6 (     31,     0 )       0
+ number of -cosmo- surface points =      147
+ molecular surface =    150.125 angstrom**2
+ molecular volume  =     89.969 angstrom**3
+ G(cav/disp)       =      1.611 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
  ...... end of -cosmo- initialization ......
 
 
@@ -97562,290 +75772,283 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.890D+04 #integrals = 1.790D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6445310910  2.29D-03  7.70D-04    211.2
-                 2     -595.6445319560  9.59D-05  5.84D-05    211.3
-                 3     -595.6445318036  1.15D-05  5.50D-06    211.4
-                 4     -595.6445317074  3.14D-06  2.13D-06    211.4
-                 5     -595.6445317465  1.23D-06  6.56D-07    211.5
-                 6     -595.6445317036  2.05D-06  1.65D-06    211.5
-                 7     -595.6445317891  6.59D-07  3.37D-07    211.6
+                 1     -595.2433044772  5.62D-01  1.95D-01    215.3
+                 2     -595.2676473955  1.44D-01  5.78D-02    215.4
+                 3     -595.2732505448  2.07D-02  8.96D-03    215.5
+                 4     -595.2733892305  4.33D-03  2.44D-03    215.7
+                 5     -595.2733972088  1.60D-03  1.02D-03    215.9
+                 6     -595.2733984095  6.65D-04  4.32D-04    216.2
+                 7     -595.2733986237  2.85D-04  1.86D-04    216.4
+                 8     -595.2733986659  1.23D-04  8.01D-05    216.7
+                 9     -595.2733986714  5.35D-05  3.47D-05    217.0
+                10     -595.2733986749  2.32D-05  1.50D-05    217.2
+                11     -595.2733986741  1.01D-05  6.53D-06    217.4
+                12     -595.2733986762  4.36D-06  2.83D-06    217.5
+                13     -595.2733986836  1.90D-06  1.26D-06    217.7
+                14     -595.2733986809  8.35D-07  5.73D-07    217.8
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6445317891
- (electrostatic) solvation energy =       595.6445317891 (******** kcal/mol)
+                 sol phase energy =      -595.2733986809
+ (electrostatic) solvation energy =       595.2733986809 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.644531789089
-      One-electron energy =  -1004.331202345762
-      Two-electron energy =    320.112172714966
- Nuclear repulsion energy =     82.121776660240
-             COSMO energy =      6.452721181467
+         Total SCF energy =   -595.273398680899
+      One-electron energy =   -935.882879276042
+      Two-electron energy =    286.836984406285
+ Nuclear repulsion energy =     47.739327483152
+             COSMO energy =      6.033168705707
 
-        Time for solution =      0.5s
+        Time for solution =      2.5s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0545
-    2  -25.8365
-    3  -11.2226
-    4  -10.4451
-    5   -7.9087
-    6   -7.9063
-    7   -7.9062
-    8   -1.2634
-    9   -1.0449
-   10   -0.9077
-   11   -0.6035
-   12   -0.5894
-   13   -0.4551
-   14   -0.4215
-   15   -0.4195
-   16   -0.3687
-   17   -0.3662
-   18   -0.3337
-   19    0.1451
-   20    0.3060
-   21    0.3516
-   22    0.4519
-   23    0.7331
-   24    0.8147
-   25    0.8167
-   26    0.8835
-   27    0.9607
-   28    0.9839
+    1 -103.9873
+    2  -25.7452
+    3  -11.3931
+    4  -10.3764
+    5   -7.8393
+    6   -7.8392
+    7   -7.8392
+    8   -1.1931
+    9   -0.9527
+   10   -0.9033
+   11   -0.5391
+   12   -0.4705
+   13   -0.3741
+   14   -0.3739
+   15   -0.3724
+   16   -0.3020
+   17   -0.3020
+   18   -0.3018
+   19   -0.0560
+   20    0.0519
+   21    0.1097
+   22    0.2877
+   23    0.7137
+   24    0.8229
+   25    0.8490
+   26    0.8589
+   27    0.9119
+   28    0.9899
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.263380D+00
-              MO Center=  5.0D-01,  2.6D+00,  1.4D+00, r^2= 4.0D-01
+ Vector    8  Occ=2.000000D+00  E=-1.193071D+00
+              MO Center=  1.6D+00,  4.7D+00,  2.5D+00, r^2= 3.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.819933  2 F  s                 10     -0.252053  2 F  s          
-    11      0.230089  2 F  s          
+    15      0.843371  2 F  s                 10     -0.254355  2 F  s          
+    11      0.224273  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.044856D+00
-              MO Center=  1.8D-01, -9.1D-01,  1.2D-01, r^2= 1.4D+00
+ Vector    9  Occ=2.000000D+00  E=-9.526519D-01
+              MO Center=  9.9D-01, -2.5D+00,  9.4D-01, r^2= 9.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.511782  6 Cl s                 34      0.443389  6 Cl s          
-    26     -0.412075  6 Cl s                  6      0.284698  1 C  s          
+    34      0.561074  6 Cl s                 30      0.555951  6 Cl s          
+    26     -0.464726  6 Cl s          
 
- Vector   10  Occ=2.000000D+00  E=-9.076545D-01
-              MO Center= -4.3D-02,  3.1D-01, -2.8D-02, r^2= 2.0D+00
+ Vector   10  Occ=2.000000D+00  E=-9.033285D-01
+              MO Center= -1.6D-01,  4.6D-01, -7.5D-01, r^2= 9.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.582009  1 C  s                 34     -0.309855  6 Cl s          
-    30     -0.263667  6 Cl s                 26      0.223071  6 Cl s          
-     2      0.194111  1 C  s                  1     -0.189177  1 C  s          
+     6      0.626283  1 C  s                  2      0.236238  1 C  s          
+     1     -0.207455  1 C  s                 21      0.206681  4 H  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.035362D-01
-              MO Center= -1.9D-01,  6.7D-01, -2.2D-01, r^2= 1.3D+00
+ Vector   11  Occ=2.000000D+00  E=-5.391111D-01
+              MO Center= -4.1D-01,  5.0D-01, -3.9D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.332533  1 C  px                 7      0.255948  1 C  px         
-    21      0.226665  4 H  s                 23     -0.223078  5 H  s          
-     5     -0.203658  1 C  pz                22      0.169651  4 H  s          
-    24     -0.167701  5 H  s                  9     -0.157433  1 C  pz         
+     6      0.343272  1 C  s                  5      0.339223  1 C  pz         
+     9      0.282087  1 C  pz                21     -0.222611  4 H  s          
+     3     -0.220309  1 C  px                 7     -0.193651  1 C  px         
+    22     -0.193056  4 H  s                 24      0.159043  5 H  s          
 
- Vector   12  Occ=2.000000D+00  E=-5.893726D-01
-              MO Center=  7.0D-02,  9.3D-01,  3.0D-01, r^2= 1.7D+00
+ Vector   12  Occ=2.000000D+00  E=-4.705459D-01
+              MO Center= -4.7D-01,  6.5D-01, -3.1D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.320394  1 C  pz                 9      0.280041  1 C  pz         
-    19      0.230197  3 H  s                  3      0.186007  1 C  px         
-     7      0.162181  1 C  px         
+     7      0.301223  1 C  px                 3      0.250589  1 C  px         
+    24     -0.250316  5 H  s                 20      0.244962  3 H  s          
+     8      0.206527  1 C  py                 9      0.203088  1 C  pz         
+     4      0.165990  1 C  py                 5      0.163152  1 C  pz         
+    23     -0.162994  5 H  s                 19      0.151598  3 H  s          
 
- Vector   13  Occ=2.000000D+00  E=-4.550703D-01
-              MO Center=  2.0D-01, -7.2D-01,  2.0D-01, r^2= 2.8D+00
+ Vector   13  Occ=2.000000D+00  E=-3.741227D-01
+              MO Center=  9.9D-01, -2.5D+00,  9.5D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.481835  6 Cl py                36      0.418234  6 Cl py         
-    28     -0.228558  6 Cl py                 8     -0.206568  1 C  py         
-     4     -0.176317  1 C  py         
+    37      0.459962  6 Cl pz                33      0.440968  6 Cl pz         
+    35     -0.351938  6 Cl px                31     -0.338168  6 Cl px         
+    29     -0.210496  6 Cl pz                27      0.161339  6 Cl px         
 
- Vector   14  Occ=2.000000D+00  E=-4.215071D-01
-              MO Center=  2.8D-01, -1.2D+00,  2.2D-01, r^2= 1.9D+00
+ Vector   14  Occ=2.000000D+00  E=-3.739006D-01
+              MO Center=  9.9D-01, -2.5D+00,  9.5D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.505191  6 Cl pz                37      0.477393  6 Cl pz         
-    31      0.267170  6 Cl px                35      0.252422  6 Cl px         
-    29     -0.236047  6 Cl pz         
+    35      0.378959  6 Cl px                31      0.364149  6 Cl px         
+    36      0.321262  6 Cl py                32      0.308347  6 Cl py         
+    37      0.296974  6 Cl pz                33      0.285414  6 Cl pz         
+    27     -0.173736  6 Cl px         
 
- Vector   15  Occ=2.000000D+00  E=-4.195145D-01
-              MO Center=  2.6D-01, -1.3D+00,  1.6D-01, r^2= 1.4D+00
+ Vector   15  Occ=2.000000D+00  E=-3.723575D-01
+              MO Center=  9.7D-01, -2.5D+00,  9.3D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.509704  6 Cl px                35      0.482273  6 Cl px         
-    33     -0.272223  6 Cl pz                37     -0.257603  6 Cl pz         
-    27     -0.238003  6 Cl px         
+    36      0.478472  6 Cl py                32      0.453690  6 Cl py         
+    35     -0.259019  6 Cl px                31     -0.246641  6 Cl px         
+    28     -0.217161  6 Cl py                37     -0.187644  6 Cl pz         
+    33     -0.177133  6 Cl pz         
 
- Vector   16  Occ=2.000000D+00  E=-3.687177D-01
-              MO Center=  5.0D-01,  2.7D+00,  1.4D+00, r^2= 4.5D-01
+ Vector   16  Occ=2.000000D+00  E=-3.019735D-01
+              MO Center=  1.6D+00,  4.7D+00,  2.5D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.567913  2 F  px                12      0.453522  2 F  px         
-    18     -0.292565  2 F  pz                14     -0.234127  2 F  pz         
+    18      0.549270  2 F  pz                14      0.424183  2 F  pz         
+    17     -0.293477  2 F  py                13     -0.226640  2 F  py         
+    16     -0.193855  2 F  px         
 
- Vector   17  Occ=2.000000D+00  E=-3.661773D-01
-              MO Center=  5.0D-01,  2.6D+00,  1.4D+00, r^2= 6.5D-01
+ Vector   17  Occ=2.000000D+00  E=-3.019724D-01
+              MO Center=  1.6D+00,  4.7D+00,  2.5D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.504875  2 F  pz                14      0.399719  2 F  pz         
-    16      0.286475  2 F  px                17     -0.253798  2 F  py         
-    12      0.227676  2 F  px                13     -0.210839  2 F  py         
-    20      0.154589  3 H  s          
+    16      0.585645  2 F  px                12      0.452273  2 F  px         
+    17     -0.281529  2 F  py                13     -0.217419  2 F  py         
 
- Vector   18  Occ=2.000000D+00  E=-3.337206D-01
-              MO Center=  4.2D-01,  2.1D+00,  1.2D+00, r^2= 2.3D+00
+ Vector   18  Occ=2.000000D+00  E=-3.018219D-01
+              MO Center=  1.6D+00,  4.7D+00,  2.5D+00, r^2= 4.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.508110  2 F  py                13      0.410681  2 F  py         
-     6      0.294238  1 C  s                 18      0.238765  2 F  pz         
-     9      0.230877  1 C  pz                20     -0.202419  3 H  s          
-    14      0.191944  2 F  pz                36     -0.175957  6 Cl py         
-     5      0.154832  1 C  pz         
+    17      0.509852  2 F  py                13      0.393640  2 F  py         
+    18      0.347146  2 F  pz                14      0.268021  2 F  pz         
+    16      0.211739  2 F  px                12      0.163472  2 F  px         
 
- Vector   19  Occ=0.000000D+00  E= 1.451238D-01
-              MO Center=  1.6D-02,  1.4D-01,  3.7D-02, r^2= 2.4D+00
+ Vector   19  Occ=0.000000D+00  E=-5.604317D-02
+              MO Center= -3.1D-01,  6.9D-01, -1.2D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.827984  1 C  py                36      0.592139  6 Cl py         
-     6     -0.487491  1 C  s                  4      0.387492  1 C  py         
-    34      0.293086  6 Cl s                 32      0.282471  6 Cl py         
-    30      0.153274  6 Cl s          
+     6      0.462819  1 C  s                 20     -0.465069  3 H  s          
+    24     -0.356631  5 H  s                  8     -0.293476  1 C  py         
+     9      0.206901  1 C  pz                 4     -0.201944  1 C  py         
+    19     -0.179605  3 H  s                  5      0.170378  1 C  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.060411D-01
-              MO Center= -3.7D-01,  7.8D-01, -4.5D-01, r^2= 3.0D+00
+ Vector   20  Occ=0.000000D+00  E= 5.188028D-02
+              MO Center= -2.3D-01,  7.8D-01, -1.8D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.032469  1 C  s                 24     -1.361626  5 H  s          
-    22     -1.336750  4 H  s                  9     -0.549338  1 C  pz         
-     7     -0.366834  1 C  px                20     -0.283479  3 H  s          
-     8      0.199484  1 C  py         
+     8      0.586456  1 C  py                20     -0.536819  3 H  s          
+     4      0.341662  1 C  py                24     -0.298469  5 H  s          
+     6      0.287097  1 C  s                  7     -0.254390  1 C  px         
+    19     -0.155576  3 H  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.515891D-01
-              MO Center= -3.5D-01,  7.7D-01, -5.0D-01, r^2= 2.8D+00
+ Vector   21  Occ=0.000000D+00  E= 1.096830D-01
+              MO Center= -9.3D-01,  5.0D-01, -5.0D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.560388  4 H  s                 24     -1.528187  5 H  s          
-     7     -1.256601  1 C  px                 9      0.758718  1 C  pz         
-     3     -0.249111  1 C  px                 8     -0.161699  1 C  py         
-     5      0.150424  1 C  pz         
+    24      0.790129  5 H  s                  7      0.575315  1 C  px         
+    20     -0.452268  3 H  s                  3      0.320802  1 C  px         
+     9      0.272091  1 C  pz                 8      0.247156  1 C  py         
+    23      0.182900  5 H  s                  6     -0.153972  1 C  s          
 
- Vector   22  Occ=0.000000D+00  E= 4.518694D-01
-              MO Center=  3.9D-01,  1.1D+00,  8.5D-01, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 2.876608D-01
+              MO Center=  1.7D-01,  5.2D-01, -1.4D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.120317  3 H  s                  9     -1.119356  1 C  pz         
-     6     -0.859968  1 C  s                  7     -0.607099  1 C  px         
-     8     -0.478929  1 C  py                15     -0.366737  2 F  s          
-    24     -0.365227  5 H  s                 22     -0.360060  4 H  s          
-    17      0.332219  2 F  py                 5     -0.202831  1 C  pz         
+    22      1.873106  4 H  s                  6     -1.194301  1 C  s          
+     9      0.944571  1 C  pz                 7     -0.429784  1 C  px         
+     5      0.257628  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.330657D-01
-              MO Center=  3.3D-01, -1.7D+00,  2.0D-01, r^2= 2.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.136950D-01
+              MO Center=  8.3D-01, -2.2D+00,  7.8D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.707059  6 Cl s                 34     -1.658949  6 Cl s          
-    32     -0.475286  6 Cl py                26     -0.390576  6 Cl s          
-    36      0.342989  6 Cl py                 8     -0.169297  1 C  py         
+    30      1.745600  6 Cl s                 34     -1.604268  6 Cl s          
+    26     -0.418322  6 Cl s                  4     -0.276212  1 C  py         
+     8      0.160386  1 C  py         
 
- Vector   24  Occ=0.000000D+00  E= 8.146809D-01
-              MO Center=  2.3D-01, -1.1D+00,  1.8D-01, r^2= 2.4D+00
+ Vector   24  Occ=0.000000D+00  E= 8.229480D-01
+              MO Center=  7.8D-01, -2.0D+00,  7.3D-01, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.078925  6 Cl pz                37     -0.980909  6 Cl pz         
-    31      0.350929  6 Cl px                 9     -0.326952  1 C  pz         
-    35     -0.317872  6 Cl px                29     -0.312866  6 Cl pz         
-    19      0.231928  3 H  s                  5      0.224900  1 C  pz         
-    36     -0.183973  6 Cl py                32      0.177288  6 Cl py         
+    32      0.864952  6 Cl py                36     -0.771660  6 Cl py         
+    30     -0.495131  6 Cl s                 34      0.471968  6 Cl s          
+     4     -0.441263  1 C  py                31     -0.382970  6 Cl px         
+    33     -0.369547  6 Cl pz                35      0.341817  6 Cl px         
+    37      0.329156  6 Cl pz                 8      0.320119  1 C  py         
 
- Vector   25  Occ=0.000000D+00  E= 8.166709D-01
-              MO Center=  2.4D-01, -1.1D+00,  1.6D-01, r^2= 2.4D+00
+ Vector   25  Occ=0.000000D+00  E= 8.490364D-01
+              MO Center=  7.1D-01, -1.9D+00,  6.7D-01, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.068608  6 Cl px                35     -0.968936  6 Cl px         
-     7     -0.383408  1 C  px                33     -0.367809  6 Cl pz         
-    37      0.333106  6 Cl pz                27     -0.309892  6 Cl px         
-    23     -0.233944  5 H  s                  3      0.216700  1 C  px         
-    21      0.193805  4 H  s                 32      0.162324  6 Cl py         
+    33      0.898569  6 Cl pz                37     -0.830201  6 Cl pz         
+    31     -0.631900  6 Cl px                35      0.583328  6 Cl px         
+     9     -0.503290  1 C  pz                 7      0.330873  1 C  px         
+     5      0.310641  1 C  pz                21     -0.262542  4 H  s          
+    29     -0.261184  6 Cl pz                 3     -0.254724  1 C  px         
 
- Vector   26  Occ=0.000000D+00  E= 8.835427D-01
-              MO Center=  1.2D-01, -6.6D-01,  7.7D-02, r^2= 3.3D+00
+ Vector   26  Occ=0.000000D+00  E= 8.589400D-01
+              MO Center=  9.6D-01, -2.4D+00,  9.1D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.411030  6 Cl py                34      1.090419  6 Cl s          
-    32     -1.019159  6 Cl py                 8      0.877840  1 C  py         
-    30     -0.780836  6 Cl s                  4     -0.311133  1 C  py         
-    28      0.281649  6 Cl py                21     -0.246926  4 H  s          
-    23     -0.242798  5 H  s                 35     -0.241253  6 Cl px         
+    31      0.882849  6 Cl px                35     -0.820674  6 Cl px         
+    32      0.637118  6 Cl py                36     -0.592422  6 Cl py         
+    33      0.569595  6 Cl pz                37     -0.529456  6 Cl pz         
+    27     -0.256130  6 Cl px                28     -0.184825  6 Cl py         
+    29     -0.165251  6 Cl pz         
 
- Vector   27  Occ=0.000000D+00  E= 9.607354D-01
-              MO Center=  6.7D-02,  3.5D-01,  1.6D-01, r^2= 2.8D+00
+ Vector   27  Occ=0.000000D+00  E= 9.118597D-01
+              MO Center= -2.3D-02, -2.5D-01, -2.6D-02, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.278744  1 C  px                 9     -0.732976  1 C  pz         
-     3     -0.642011  1 C  px                35     -0.569270  6 Cl px         
-    23      0.462356  5 H  s                 21     -0.448627  4 H  s          
-    31      0.414207  6 Cl px                 5      0.366078  1 C  pz         
-    37      0.332521  6 Cl pz                33     -0.243495  6 Cl pz         
+     9      1.011686  1 C  pz                 7     -0.671470  1 C  px         
+     5     -0.594643  1 C  pz                21      0.512293  4 H  s          
+     3      0.481027  1 C  px                33      0.440821  6 Cl pz         
+    37     -0.422544  6 Cl pz                31     -0.376618  6 Cl px         
+    35      0.362869  6 Cl px                 6     -0.280538  1 C  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.839220D-01
-              MO Center= -1.2D-01,  2.5D-01, -1.7D-01, r^2= 2.6D+00
+ Vector   28  Occ=0.000000D+00  E= 9.899367D-01
+              MO Center= -4.1D-01,  4.3D-01, -3.6D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.244722  1 C  pz                 5     -0.702801  1 C  pz         
-     7      0.689678  1 C  px                37     -0.568738  6 Cl pz         
-     3     -0.413259  1 C  px                33      0.408268  6 Cl pz         
-    19     -0.391445  3 H  s                 35     -0.339623  6 Cl px         
-    21      0.302281  4 H  s                 23      0.288405  5 H  s          
+     7      0.874441  1 C  px                24      0.793033  5 H  s          
+     8      0.668960  1 C  py                 3     -0.658911  1 C  px         
+    20     -0.658041  3 H  s                  9      0.633896  1 C  pz         
+     4     -0.536442  1 C  py                 5     -0.481512  1 C  pz         
+    23     -0.413242  5 H  s                 19      0.312606  3 H  s          
 
 
  center of mass
  --------------
- x =   0.48595722 y =   0.36541428 z =   0.89664732
+ x =   1.66566535 y =   0.22681225 z =   2.03276143
 
  moments of inertia (a.u.)
  ------------------
-         837.356754389710         -28.934868311992         -24.138983550230
-         -28.934868311992         106.469089377773        -203.150964646896
-         -24.138983550230        -203.150964646896         763.482786853217
+        2587.687446007094        -175.186928600015        -172.663617438861
+        -175.186928600015         403.812478612821        -463.792814842275
+        -172.663617438861        -463.792814842275        2439.023876766539
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.59   1.99  0.39  1.46  1.22  1.53
-    2 F    9     9.81   1.98  0.42  2.47  1.58  3.36
-    3 H    1     0.63   0.39  0.23
-    4 H    1     0.73   0.48  0.26
-    5 H    1     0.73   0.48  0.26
-    6 Cl  17    17.51   2.00  1.96  5.91  1.09  2.95  0.92  2.68
+    1 C    6     6.19   1.99  0.42  1.07  1.32  1.39
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.51
+    3 H    1     0.55   0.17  0.38
+    4 H    1     0.66   0.46  0.21
+    5 H    1     0.63   0.21  0.42
+    6 Cl  17    17.97   2.00  1.96  5.91  1.05  2.93  0.99  3.13
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -97854,19 +76057,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -1.164763      0.000000     15.701298
-     1   0 1 0     -1.970529      0.000000     13.933086
-     1   0 0 1     -2.419423      0.000000     29.329980
+     1   1 0 0     -5.526506      0.000000     53.762501
+     1   0 1 0     -2.606778      0.000000      8.052169
+     1   0 0 1     -7.413793      0.000000     65.215608
 
-     2   2 0 0    -20.276872      0.000000     18.630633
-     2   1 1 0     -3.180730      0.000000     18.912201
-     2   1 0 1     -2.289278      0.000000     25.742069
-     2   0 2 0    -44.029755      0.000000    366.813167
-     2   0 1 1    -10.639617      0.000000    106.888329
-     2   0 0 2    -25.454682      0.000000     72.184082
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -29.416963      0.000000    159.834008
+     2   1 1 0    -17.766727      0.000000     92.417700
+     2   1 0 1    -15.033928      0.000000    197.356458
+     2   0 2 0   -115.585983      0.000000   1113.754740
+     2   0 1 1    -33.173457      0.000000    231.320579
+     2   0 0 2    -43.493531      0.000000    273.620588
 
                               NWChem Gradients Module
                               -----------------------
@@ -97883,11632 +76083,82 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.154302   1.314427  -0.035971   -0.014518   0.013959  -0.023597
-   2 F       0.947362   5.053130   2.671789   -0.001062   0.005042  -0.001430
-   3 H       0.736378   2.248274   1.657468    0.010846  -0.004756   0.016476
-   4 H       0.760513   1.659391  -1.806159    0.001900   0.000269   0.003124
-   5 H      -2.179740   1.290526  -0.060465    0.000523  -0.001044   0.003069
-   6 Cl      0.516688  -2.625284   0.335815    0.002311  -0.013469   0.002358
+   1 C      -0.533401   0.784455  -0.785655    0.066919  -0.074635   0.033369
+   2 F       3.069275   8.872906   4.755819    0.000152   0.000361   0.000329
+   3 H       0.721827   3.505203   1.129076    0.024355   0.065193   0.028965
+   4 H       0.348159   1.003938  -2.687655   -0.009170   0.019714  -0.023202
+   5 H      -3.599618   0.213341  -1.792892   -0.084804  -0.003536  -0.042747
+   6 Cl      1.874651  -4.778423   1.792861    0.002549  -0.007096   0.003286
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.40   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.40   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
-string: finished bead   7 energy=       -595.644532
- string: running bead                     8
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.14354273    1.25154810   -0.02288122     2.000
-     2    1.36506020    4.83123182    3.30601559     1.720
-     3    0.71903497    2.27097592    1.63372906     1.300
-     4    0.74242452    1.65219742   -1.80409334     1.300
-     5   -2.17406207    1.29015490   -0.06865094     1.300
-     6    0.53062572   -2.49283789    0.37332101     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   176 )     176
-    2 (     29,   475 )     475
-    3 (      4,    14 )      14
-    4 (     11,   167 )     167
-    5 (     16,   160 )     160
-    6 (     28,   464 )     464
- number of -cosmo- surface points =      108
- molecular surface =     91.018 angstrom**2
- molecular volume  =     56.101 angstrom**3
- G(cav/disp)       =      1.315 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     216.3s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     216.3s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.858D+04 #integrals = 1.789D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6506626392  2.78D-03  8.71D-04    212.2
-                 2     -595.6506639426  1.05D-04  8.55D-05    212.3
-                 3     -595.6506636736  1.14D-05  7.85D-06    212.4
-                 4     -595.6506636701  3.07D-06  2.38D-06    212.5
-                 5     -595.6506636681  5.05D-07  2.79D-07    212.5
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6506636681
- (electrostatic) solvation energy =       595.6506636681 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.650663668064
-      One-electron energy =  -1005.329891342118
-      Two-electron energy =    320.539982398646
- Nuclear repulsion energy =     82.673130956172
-             COSMO energy =      6.466114319236
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0682
-    2  -25.8261
-    3  -11.2158
-    4  -10.4600
-    5   -7.9237
-    6   -7.9207
-    7   -7.9207
-    8   -1.2520
-    9   -1.0669
-   10   -0.9043
-   11   -0.5990
-   12   -0.5860
-   13   -0.4728
-   14   -0.4298
-   15   -0.4279
-   16   -0.3597
-   17   -0.3590
-   18   -0.3324
-   19    0.1587
-   20    0.3089
-   21    0.3488
-   22    0.4725
-   23    0.7315
-   24    0.8111
-   25    0.8126
-   26    0.8704
-   27    0.9599
-   28    0.9850
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.251964D+00
-              MO Center=  7.2D-01,  2.5D+00,  1.7D+00, r^2= 3.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.821518  2 F  s                 10     -0.252446  2 F  s          
-    11      0.230281  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.066854D+00
-              MO Center=  1.9D-01, -8.4D-01,  1.4D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.513123  6 Cl s                 34      0.427990  6 Cl s          
-    26     -0.410417  6 Cl s                  6      0.295598  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.042660D-01
-              MO Center= -3.5D-02,  2.9D-01, -1.7D-02, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.592673  1 C  s                 34     -0.318930  6 Cl s          
-    30     -0.270972  6 Cl s                 26      0.226666  6 Cl s          
-     1     -0.187838  1 C  s                  2      0.186579  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-5.990014D-01
-              MO Center= -1.8D-01,  6.0D-01, -2.0D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.327867  1 C  px                 7      0.260962  1 C  px         
-    21      0.219248  4 H  s                 23     -0.218898  5 H  s          
-     5     -0.195506  1 C  pz                22      0.166139  4 H  s          
-    24     -0.166478  5 H  s                  9     -0.155797  1 C  pz         
-
- Vector   12  Occ=2.000000D+00  E=-5.860147D-01
-              MO Center=  8.2D-02,  8.1D-01,  2.8D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.318822  1 C  pz                 9      0.286235  1 C  pz         
-    19      0.226771  3 H  s                  3      0.178598  1 C  px         
-     7      0.160083  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.727606D-01
-              MO Center=  1.9D-01, -7.3D-01,  1.7D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.485356  6 Cl py                36      0.394905  6 Cl py         
-    28     -0.229363  6 Cl py                 8     -0.223084  1 C  py         
-     4     -0.206236  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.298457D-01
-              MO Center=  2.9D-01, -1.1D+00,  2.6D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.500761  6 Cl pz                37      0.463946  6 Cl pz         
-    31      0.273011  6 Cl px                35      0.252804  6 Cl px         
-    29     -0.232790  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.279165D-01
-              MO Center=  2.5D-01, -1.2D+00,  1.7D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.505767  6 Cl px                35      0.469626  6 Cl px         
-    33     -0.282071  6 Cl pz                37     -0.261931  6 Cl pz         
-    27     -0.235005  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.596755D-01
-              MO Center=  7.2D-01,  2.6D+00,  1.7D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.572507  2 F  px                12      0.456056  2 F  px         
-    18     -0.289495  2 F  pz                14     -0.230991  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.590068D-01
-              MO Center=  7.2D-01,  2.5D+00,  1.7D+00, r^2= 4.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.454917  2 F  pz                17     -0.370692  2 F  py         
-    14      0.359642  2 F  pz                13     -0.299190  2 F  py         
-    16      0.259466  2 F  px                12      0.205518  2 F  px         
-
- Vector   18  Occ=2.000000D+00  E=-3.324090D-01
-              MO Center=  6.2D-01,  2.2D+00,  1.5D+00, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.457435  2 F  py                13      0.373623  2 F  py         
-     6      0.316691  1 C  s                 18      0.315714  2 F  pz         
-    20     -0.271007  3 H  s                 14      0.258223  2 F  pz         
-     9      0.237271  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.587279D-01
-              MO Center=  4.1D-02, -2.4D-03,  5.2D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.865495  1 C  py                36      0.702339  6 Cl py         
-     6     -0.668178  1 C  s                 34      0.397928  6 Cl s          
-     4      0.359753  1 C  py                32      0.298478  6 Cl py         
-    30      0.152914  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.088873D-01
-              MO Center= -3.8D-01,  7.7D-01, -4.6D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.980087  1 C  s                 24     -1.377104  5 H  s          
-    22     -1.347423  4 H  s                  9     -0.607432  1 C  pz         
-     7     -0.410856  1 C  px                 8      0.254966  1 C  py         
-    20     -0.208606  3 H  s                 30      0.166142  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.487584D-01
-              MO Center= -3.5D-01,  7.7D-01, -4.9D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.542114  4 H  s                 24     -1.508897  5 H  s          
-     7     -1.247095  1 C  px                 9      0.755187  1 C  pz         
-     3     -0.245407  1 C  px                 8     -0.159350  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.724540D-01
-              MO Center=  3.6D-01,  1.1D+00,  8.2D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.088446  3 H  s                  9     -1.083382  1 C  pz         
-     6     -0.906914  1 C  s                  7     -0.582629  1 C  px         
-     8     -0.523702  1 C  py                15     -0.353014  2 F  s          
-    24     -0.309171  5 H  s                 22     -0.303417  4 H  s          
-    17      0.298922  2 F  py                 5     -0.205854  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.315458D-01
-              MO Center=  3.4D-01, -1.7D+00,  2.3D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.699375  6 Cl s                 34     -1.692710  6 Cl s          
-    32     -0.499204  6 Cl py                26     -0.383271  6 Cl s          
-    36      0.324032  6 Cl py                 8     -0.228744  1 C  py         
-    28      0.150762  6 Cl py         
-
- Vector   24  Occ=0.000000D+00  E= 8.110648D-01
-              MO Center=  2.6D-01, -1.1D+00,  2.1D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.066161  6 Cl pz                37     -0.980196  6 Cl pz         
-    31      0.411493  6 Cl px                35     -0.374930  6 Cl px         
-    29     -0.307999  6 Cl pz                36     -0.251192  6 Cl py         
-     9     -0.236043  1 C  pz                32      0.232994  6 Cl py         
-    19      0.221391  3 H  s                  5      0.186837  1 C  pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.125883D-01
-              MO Center=  2.5D-01, -1.1D+00,  1.8D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.060972  6 Cl px                35     -0.972794  6 Cl px         
-    33     -0.440250  6 Cl pz                37      0.403837  6 Cl pz         
-    27     -0.306556  6 Cl px                 7     -0.293914  1 C  px         
-    23     -0.212373  5 H  s                 21      0.187221  4 H  s          
-     3      0.183936  1 C  px                32      0.159281  6 Cl py         
-
- Vector   26  Occ=0.000000D+00  E= 8.703976D-01
-              MO Center=  1.5D-01, -7.2D-01,  1.1D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.491860  6 Cl py                34      1.258666  6 Cl s          
-    32     -1.006195  6 Cl py                 8      0.973037  1 C  py         
-    30     -0.848344  6 Cl s                  4     -0.318956  1 C  py         
-     6     -0.303264  1 C  s                 35     -0.303047  6 Cl px         
-    28      0.278389  6 Cl py                31      0.217368  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.598919D-01
-              MO Center=  5.8D-02,  3.9D-01,  1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.270917  1 C  px                 9     -0.747959  1 C  pz         
-     3     -0.648252  1 C  px                35     -0.554594  6 Cl px         
-    23      0.470589  5 H  s                 21     -0.464475  4 H  s          
-     5      0.381176  1 C  pz                31      0.367053  6 Cl px         
-    37      0.330849  6 Cl pz                33     -0.220283  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.850075D-01
-              MO Center= -1.3D-01,  3.2D-01, -1.7D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.274175  1 C  pz                 7      0.731693  1 C  px         
-     5     -0.713581  1 C  pz                37     -0.544980  6 Cl pz         
-     3     -0.427668  1 C  px                19     -0.390679  3 H  s          
-    33      0.352973  6 Cl pz                21      0.321820  4 H  s          
-    35     -0.323124  6 Cl px                23      0.317327  5 H  s          
-
-
- center of mass
- --------------
- x =   0.60948250 y =   0.36072530 z =   1.09214902
-
- moments of inertia (a.u.)
- ------------------
-         816.399175404754         -61.768717306016         -46.765653526039
-         -61.768717306016         161.917725190988        -244.024110899579
-         -46.765653526039        -244.024110899579         705.895076285931
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.68   1.99  0.37  1.49  1.24  1.59
-    2 F    9     9.81   1.98  0.42  2.47  1.57  3.36
-    3 H    1     0.65   0.40  0.25
-    4 H    1     0.74   0.47  0.26
-    5 H    1     0.74   0.47  0.26
-    6 Cl  17    17.39   2.00  1.96  5.91  1.10  2.96  0.91  2.56
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.491254      0.000000     19.732320
-     1   0 1 0     -2.294774      0.000000     13.825459
-     1   0 0 1     -3.005309      0.000000     35.724295
-
-     2   2 0 0    -21.078520      0.000000     27.475465
-     2   1 1 0     -4.937667      0.000000     35.844077
-     2   1 0 1     -4.027339      0.000000     43.988049
-     2   0 2 0    -41.750660      0.000000    334.659125
-     2   0 1 1    -13.037968      0.000000    128.397510
-     2   0 0 2    -28.797844      0.000000    106.668595
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.143543   1.251548  -0.022881   -0.008486   0.003433  -0.014741
-   2 F       1.365060   4.831232   3.306016   -0.000410   0.007751   0.000818
-   3 H       0.719035   2.270976   1.633729    0.007144  -0.003359   0.010268
-   4 H       0.742425   1.652197  -1.804093    0.001988   0.001297   0.001366
-   5 H      -2.174062   1.290155  -0.068651   -0.000843   0.000240   0.002359
-   6 Cl      0.530626  -2.492838   0.373321    0.000608  -0.009361  -0.000070
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
-string: finished bead   8 energy=       -595.650664
- string: running bead                     9
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.14174441    1.24912301   -0.01968128     2.000
-     2    1.80343363    4.56341481    3.96571030     1.720
-     3    0.69912695    2.27323498    1.60579769     1.300
-     4    0.72661051    1.64983134   -1.80914988     1.300
-     5   -2.17061054    1.29345998   -0.08732806     1.300
-     6    0.57319060   -2.37830212    0.46108099     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   196 )     196
-    2 (     29,   494 )     494
-    3 (      0,     0 )       0
-    4 (     11,   169 )     169
-    5 (     16,   161 )     161
-    6 (     28,   460 )     460
- number of -cosmo- surface points =      106
- molecular surface =     92.997 angstrom**2
- molecular volume  =     57.397 angstrom**3
- G(cav/disp)       =      1.325 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     217.2s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     217.2s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 106
-rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 106
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.817D+04 #integrals = 1.766D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6519585161  3.26D-03  1.11D-03    213.1
-                 2     -595.6519598607  8.79D-05  5.99D-05    213.2
-                 3     -595.6519596806  1.36D-05  1.09D-05    213.3
-                 4     -595.6519596001  1.18D-06  8.11D-07    213.4
-                 5     -595.6519596296  2.80D-07  1.20D-07    213.4
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6519596296
- (electrostatic) solvation energy =       595.6519596296 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.651959629636
-      One-electron energy =  -1004.732453991787
-      Two-electron energy =    320.201132720584
- Nuclear repulsion energy =     82.435095051099
-             COSMO energy =      6.444266590469
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0757
-    2  -25.8131
-    3  -11.2197
-    4  -10.4683
-    5   -7.9320
-    6   -7.9288
-    7   -7.9288
-    8   -1.2379
-    9   -1.0818
-   10   -0.9079
-   11   -0.6023
-   12   -0.5933
-   13   -0.4843
-   14   -0.4333
-   15   -0.4326
-   16   -0.3481
-   17   -0.3480
-   18   -0.3292
-   19    0.1646
-   20    0.3090
-   21    0.3450
-   22    0.4560
-   23    0.7301
-   24    0.8092
-   25    0.8096
-   26    0.8642
-   27    0.9546
-   28    0.9782
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.237890D+00
-              MO Center=  9.5D-01,  2.4D+00,  2.1D+00, r^2= 3.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.826502  2 F  s                 10     -0.253098  2 F  s          
-    11      0.230040  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.081760D+00
-              MO Center=  2.0D-01, -7.5D-01,  1.7D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.509280  6 Cl s                 34      0.412608  6 Cl s          
-    26     -0.405517  6 Cl s                  6      0.311011  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.079150D-01
-              MO Center= -1.9D-02,  2.7D-01,  4.8D-03, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.590947  1 C  s                 34     -0.331396  6 Cl s          
-    30     -0.283597  6 Cl s                 26      0.235410  6 Cl s          
-     1     -0.185740  1 C  s                  2      0.183117  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.023248D-01
-              MO Center= -1.7D-01,  5.8D-01, -1.9D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.325677  1 C  px                 7      0.263745  1 C  px         
-    21      0.216537  4 H  s                 23     -0.215022  5 H  s          
-     5     -0.196195  1 C  pz                22      0.160573  4 H  s          
-     9     -0.159365  1 C  pz                24     -0.160036  5 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-5.933097D-01
-              MO Center=  6.2D-02,  7.2D-01,  2.4D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.321706  1 C  pz                 9      0.287097  1 C  pz         
-    19      0.229989  3 H  s                  3      0.181874  1 C  px         
-     7      0.162004  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.842810D-01
-              MO Center=  2.0D-01, -7.0D-01,  1.8D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.481311  6 Cl py                36      0.373302  6 Cl py         
-     8     -0.237406  1 C  py                28     -0.226860  6 Cl py         
-     4     -0.225700  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.333092D-01
-              MO Center=  3.1D-01, -1.0D+00,  2.9D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.514619  6 Cl pz                37      0.472362  6 Cl pz         
-    31      0.242946  6 Cl px                29     -0.238493  6 Cl pz         
-    35      0.222921  6 Cl px         
-
- Vector   15  Occ=2.000000D+00  E=-4.326203D-01
-              MO Center=  2.6D-01, -1.1D+00,  2.1D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.518449  6 Cl px                35      0.476598  6 Cl px         
-    33     -0.257509  6 Cl pz                27     -0.240238  6 Cl px         
-    37     -0.236788  6 Cl pz         
-
- Vector   16  Occ=2.000000D+00  E=-3.481388D-01
-              MO Center=  9.5D-01,  2.4D+00,  2.1D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.596964  2 F  px                12      0.474251  2 F  px         
-    18     -0.239156  2 F  pz                14     -0.190260  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.480489D-01
-              MO Center=  9.5D-01,  2.4D+00,  2.1D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.482872  2 F  py                18     -0.405720  2 F  pz         
-    13      0.384433  2 F  py                14     -0.321568  2 F  pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.291600D-01
-              MO Center=  8.6D-01,  2.2D+00,  1.9D+00, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.401795  2 F  pz                17      0.385172  2 F  py         
-    14      0.327751  2 F  pz                13      0.313579  2 F  py         
-    20     -0.314004  3 H  s                  6      0.304770  1 C  s          
-     9      0.212400  1 C  pz                16      0.186536  2 F  px         
-    12      0.152249  2 F  px         
-
- Vector   19  Occ=0.000000D+00  E= 1.645833D-01
-              MO Center=  6.1D-02, -5.0D-02,  7.6D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.878065  1 C  py                 6     -0.782780  1 C  s          
-    36      0.760346  6 Cl py                34      0.462622  6 Cl s          
-     4      0.344438  1 C  py                32      0.304387  6 Cl py         
-     7     -0.153772  1 C  px         
-
- Vector   20  Occ=0.000000D+00  E= 3.089530D-01
-              MO Center= -3.8D-01,  7.7D-01, -4.7D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.967194  1 C  s                 24     -1.380812  5 H  s          
-    22     -1.350836  4 H  s                  9     -0.625617  1 C  pz         
-     7     -0.422882  1 C  px                 8      0.271443  1 C  py         
-    20     -0.196639  3 H  s                 30      0.175847  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.449649D-01
-              MO Center= -3.5D-01,  7.6D-01, -4.9D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.534701  4 H  s                 24     -1.503132  5 H  s          
-     7     -1.243418  1 C  px                 9      0.750826  1 C  pz         
-     3     -0.243811  1 C  px                 8     -0.157491  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.560358D-01
-              MO Center=  3.5D-01,  1.1D+00,  8.0D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.020007  3 H  s                  9     -1.072599  1 C  pz         
-     6     -0.880626  1 C  s                  7     -0.574882  1 C  px         
-     8     -0.514654  1 C  py                24     -0.319094  5 H  s          
-    22     -0.316616  4 H  s                 15     -0.262472  2 F  s          
-     5     -0.213270  1 C  pz                17      0.205197  2 F  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.301300D-01
-              MO Center=  3.7D-01, -1.6D+00,  2.9D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34     -1.715355  6 Cl s                 30      1.697568  6 Cl s          
-    32     -0.504296  6 Cl py                26     -0.379981  6 Cl s          
-    36      0.306707  6 Cl py                 8     -0.256048  1 C  py         
-    28      0.152606  6 Cl py         
-
- Vector   24  Occ=0.000000D+00  E= 8.091785D-01
-              MO Center=  2.7D-01, -1.1D+00,  2.5D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.136195  6 Cl pz                37     -1.049306  6 Cl pz         
-    29     -0.327598  6 Cl pz                36     -0.245728  6 Cl py         
-     9     -0.241411  1 C  pz                32      0.230628  6 Cl py         
-    19      0.202068  3 H  s                  5      0.181014  1 C  pz         
-    31      0.172599  6 Cl px                21     -0.161631  4 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.095865D-01
-              MO Center=  2.8D-01, -1.0D+00,  2.2D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.126328  6 Cl px                35     -1.037516  6 Cl px         
-    27     -0.324847  6 Cl px                 7     -0.274012  1 C  px         
-    23     -0.216982  5 H  s                 32      0.217881  6 Cl py         
-    36     -0.216674  6 Cl py                33     -0.208722  6 Cl pz         
-    37      0.192313  6 Cl pz                 3      0.183329  1 C  px         
-
- Vector   26  Occ=0.000000D+00  E= 8.642043D-01
-              MO Center=  1.9D-01, -7.3D-01,  1.6D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.525206  6 Cl py                34      1.333805  6 Cl s          
-     8      0.996532  1 C  py                32     -1.001318  6 Cl py         
-    30     -0.872787  6 Cl s                  6     -0.349338  1 C  s          
-    35     -0.344517  6 Cl px                 4     -0.309142  1 C  py         
-    28      0.277680  6 Cl py                37     -0.260019  6 Cl pz         
-
- Vector   27  Occ=0.000000D+00  E= 9.545940D-01
-              MO Center=  5.8D-02,  4.1D-01,  1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.271469  1 C  px                 9     -0.745504  1 C  pz         
-     3     -0.652883  1 C  px                35     -0.556712  6 Cl px         
-    23      0.472945  5 H  s                 21     -0.467117  4 H  s          
-     5      0.381659  1 C  pz                31      0.351441  6 Cl px         
-    37      0.329567  6 Cl pz                33     -0.208854  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.782402D-01
-              MO Center= -1.2D-01,  3.4D-01, -1.5D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.320698  1 C  pz                 7      0.749230  1 C  px         
-     5     -0.713875  1 C  pz                37     -0.538571  6 Cl pz         
-    19     -0.427186  3 H  s                  3     -0.416977  1 C  px         
-    33      0.327662  6 Cl pz                21      0.317139  4 H  s          
-    23      0.311426  5 H  s                 35     -0.306051  6 Cl px         
-
-
- center of mass
- --------------
- x =   0.75161603 y =   0.34465375 z =   1.31809736
-
- moments of inertia (a.u.)
- ------------------
-         805.863970464827         -88.666861670543         -76.798187993129
-         -88.666861670543         232.584271765575        -274.391315647333
-         -76.798187993129        -274.391315647333         653.916340617055
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.70   1.99  0.37  1.51  1.24  1.60
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.38
-    3 H    1     0.69   0.42  0.27
-    4 H    1     0.73   0.47  0.25
-    5 H    1     0.73   0.47  0.26
-    6 Cl  17    17.32   2.00  1.96  5.91  1.10  2.97  0.90  2.48
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.916286      0.000000     24.379803
-     1   0 1 0     -2.417112      0.000000     13.350862
-     1   0 0 1     -3.720710      0.000000     43.121002
-
-     2   2 0 0    -22.253078      0.000000     40.705503
-     2   1 1 0     -6.589994      0.000000     49.811725
-     2   1 0 1     -6.441826      0.000000     68.874344
-     2   0 2 0    -39.634429      0.000000    302.504678
-     2   0 1 1    -15.302840      0.000000    144.637704
-     2   0 0 2    -33.172757      0.000000    151.017410
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.141744   1.249123  -0.019681   -0.005367  -0.002765  -0.011033
-   2 F       1.803434   4.563415   3.965710    0.002532   0.008348   0.006599
-   3 H       0.699127   2.273235   1.605798    0.003327  -0.000987   0.004496
-   4 H       0.726611   1.649831  -1.809150    0.000635   0.000259   0.000481
-   5 H      -2.170611   1.293460  -0.087328   -0.000550  -0.000283   0.000775
-   6 Cl      0.573191  -2.378302   0.461081   -0.000577  -0.004573  -0.001319
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.37   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.37   |
-                 ----------------------------------------
-string: finished bead   9 energy=       -595.651960
- string: gmax,grms,xrms,xmax=   4.8265950418104595E-002   1.2444887257325697E-002   2.4203811825645222E-003   3.4956192173579870E-002
-@zts     3   0.002420   0.034956   -595.7626426   -595.6375607   -595.6466434   -595.6375607   -595.6808038    218.1
- string: Path Energy #                    3
- string:                     1  -595.76264263441408     
- string:                     2  -595.75709808151078     
- string:                     3  -595.73021226596677     
- string:                     4  -595.68184508445802     
- string:                     5  -595.64488038543357     
- string:                     6  -595.63756065165683     
- string:                     7  -595.64453178908934     
- string:                     8  -595.65066366806366     
- string:                     9  -595.65195962963617     
- string:                    10  -595.64664337884915     
- string: iteration #                    4
- string: Damped Verlet step, stepsize=  0.10000000000000001     
- string: running bead                     2
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.24555348    2.30015618    0.02175233     2.000
-     2   -0.41780738    4.95199279    0.37628506     1.720
-     3    0.80742254    1.78540432    1.67979694     1.300
-     4    0.77063020    1.73925785   -1.68230066     1.300
-     5   -2.07075151    1.34316272   -0.00835562     1.300
-     6    0.57840233   -3.42104724    0.29059456     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   169 )     169
-    2 (     23,   358 )     358
-    3 (     10,   134 )     134
-    4 (     10,   143 )     143
-    5 (     14,   135 )     135
-    6 (     28,   507 )     507
- number of -cosmo- surface points =      105
- molecular surface =     89.576 angstrom**2
- molecular volume  =     55.283 angstrom**3
- G(cav/disp)       =      1.308 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     218.1s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     218.1s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 105
-rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 105
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.819D+04 #integrals = 1.684D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7571068667  7.06D-04  1.79D-04    214.0
-                 2     -595.7571068531  8.82D-06  4.04D-06    214.1
-                 3     -595.7571070870  1.20D-06  3.67D-07    214.2
-                 4     -595.7571068883  2.80D-06  1.19D-06    214.3
-                 5     -595.7571066817  1.51D-06  6.94D-07    214.3
-                 6     -595.7571067973  7.32D-07  2.60D-07    214.4
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7571067973
- (electrostatic) solvation energy =       595.7571067973 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.757106797288
-      One-electron energy =  -1003.268041803169
-      Two-electron energy =    319.060222604908
- Nuclear repulsion energy =     81.909459830146
-             COSMO energy =      6.541252570828
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9722
-    2  -26.1101
-    3  -11.2225
-    4  -10.3611
-    5   -7.8240
-    6   -7.8240
-    7   -7.8239
-    8   -1.5395
-    9   -0.9466
-   10   -0.9228
-   11   -0.6638
-   12   -0.6541
-   13   -0.6232
-   14   -0.5016
-   15   -0.5007
-   16   -0.3625
-   17   -0.3623
-   18   -0.3589
-   19    0.3032
-   20    0.3414
-   21    0.3645
-   22    0.3894
-   23    0.7442
-   24    0.8693
-   25    0.8729
-   26    0.8830
-   27    0.9602
-   28    0.9638
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    9  Occ=2.000000D+00  E=-9.466288D-01
-              MO Center=  2.0D-01, -1.1D+00,  1.3D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.487383  6 Cl s                 30      0.482715  6 Cl s          
-    26     -0.404012  6 Cl s                  6      0.268043  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.228011D-01
-              MO Center= -2.2D-02,  5.6D-01,  6.7D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.503787  1 C  s                 34     -0.286956  6 Cl s          
-    30     -0.271796  6 Cl s                 15     -0.249721  2 F  s          
-    26      0.230403  6 Cl s                  2      0.185108  1 C  s          
-     1     -0.174591  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.638067D-01
-              MO Center= -1.7D-01,  2.0D+00,  1.2D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.335547  2 F  pz                14      0.312149  2 F  pz         
-     5      0.224175  1 C  pz                16      0.218342  2 F  px         
-     9      0.208715  1 C  pz                12      0.202283  2 F  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.540978D-01
-              MO Center= -2.1D-01,  2.0D+00,  6.7D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.372426  2 F  px                12      0.345616  2 F  px         
-     7      0.221544  1 C  px                18     -0.219866  2 F  pz         
-     3      0.212085  1 C  px                14     -0.204043  2 F  pz         
-
- Vector   13  Occ=2.000000D+00  E=-6.232085D-01
-              MO Center= -1.7D-01,  2.1D+00,  1.7D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.459157  2 F  py                13      0.387194  2 F  py         
-     4     -0.266837  1 C  py                18      0.179805  2 F  pz         
-    14      0.157663  2 F  pz         
-
- Vector   14  Occ=2.000000D+00  E=-5.015686D-01
-              MO Center= -2.5D-01,  1.6D+00, -6.6D-02, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.374493  2 F  px                12      0.313160  2 F  px         
-     3     -0.274624  1 C  px                24      0.230483  5 H  s          
-    22     -0.216457  4 H  s                 23      0.208688  5 H  s          
-    21     -0.195356  4 H  s                 18     -0.188329  2 F  pz         
-    14     -0.157364  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-5.006601D-01
-              MO Center= -3.7D-02,  1.7D+00,  2.4D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.374639  2 F  pz                14      0.314216  2 F  pz         
-     5     -0.273775  1 C  pz                19     -0.235978  3 H  s          
-    20     -0.225993  3 H  s                 16      0.204160  2 F  px         
-    12      0.171026  2 F  px                 9     -0.159185  1 C  pz         
-
- Vector   16  Occ=2.000000D+00  E=-3.625272D-01
-              MO Center=  3.0D-01, -1.8D+00,  1.5D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.580111  6 Cl pz                33      0.548896  6 Cl pz         
-    29     -0.262761  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.623436D-01
-              MO Center=  3.0D-01, -1.8D+00,  1.5D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.581176  6 Cl px                31      0.550282  6 Cl px         
-    27     -0.263383  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.589157D-01
-              MO Center=  3.0D-01, -1.8D+00,  1.6D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.575256  6 Cl py                32      0.552507  6 Cl py         
-    28     -0.263591  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 3.032104D-01
-              MO Center= -3.7D-02,  9.8D-01,  1.1D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.849565  1 C  s                 20     -1.182385  3 H  s          
-    22     -0.944392  4 H  s                 24     -0.941009  5 H  s          
-     8     -0.891213  1 C  py                15      0.267109  2 F  s          
-     4     -0.207552  1 C  py                 7      0.179121  1 C  px         
-
- Vector   20  Occ=0.000000D+00  E= 3.413789D-01
-              MO Center= -2.1D-01,  1.0D+00, -2.5D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.039685  1 C  s                 22     -1.005566  4 H  s          
-    24     -0.915648  5 H  s                  9     -0.838631  1 C  pz         
-    20      0.812524  3 H  s                  7     -0.492487  1 C  px         
-    15     -0.391700  2 F  s                  8      0.329265  1 C  py         
-    17      0.328684  2 F  py                 5     -0.187270  1 C  pz         
-
- Vector   21  Occ=0.000000D+00  E= 3.644988D-01
-              MO Center= -3.6D-01,  8.3D-01, -3.7D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.493429  5 H  s                 22      1.412202  4 H  s          
-     7     -1.187145  1 C  px                 9      0.636651  1 C  pz         
-     3     -0.286500  1 C  px                 8     -0.166368  1 C  py         
-    16      0.160824  2 F  px                 5      0.154847  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.893564D-01
-              MO Center=  2.1D-01,  1.1D+00,  5.6D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.503913  3 H  s                  9     -0.934728  1 C  pz         
-     6     -0.870890  1 C  s                  8     -0.654780  1 C  py         
-    15      0.553881  2 F  s                  7     -0.422979  1 C  px         
-    17     -0.424570  2 F  py                22     -0.424618  4 H  s          
-    24     -0.357594  5 H  s                  5     -0.204483  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.441949D-01
-              MO Center=  2.9D-01, -1.7D+00,  1.4D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.745935  6 Cl s                 34     -1.610515  6 Cl s          
-    26     -0.416712  6 Cl s                  6     -0.397633  1 C  s          
-     4     -0.256342  1 C  py                32     -0.199286  6 Cl py         
-    20      0.187880  3 H  s                 36      0.178684  6 Cl py         
-
- Vector   24  Occ=0.000000D+00  E= 8.692521D-01
-              MO Center=  2.5D-01, -1.5D+00,  1.6D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.850716  6 Cl pz                31      0.796645  6 Cl px         
-    37      0.786676  6 Cl pz                35     -0.737144  6 Cl px         
-     9      0.360226  1 C  pz                 7     -0.332604  1 C  px         
-    21      0.246884  4 H  s                 29      0.247219  6 Cl pz         
-    27     -0.231471  6 Cl px                32      0.168568  6 Cl py         
-
- Vector   25  Occ=0.000000D+00  E= 8.728549D-01
-              MO Center=  2.7D-01, -1.5D+00,  1.3D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.872130  6 Cl px                35     -0.808079  6 Cl px         
-    33      0.793827  6 Cl pz                37     -0.736389  6 Cl pz         
-     7     -0.338324  1 C  px                 9     -0.337919  1 C  pz         
-    27     -0.253289  6 Cl px                29     -0.230492  6 Cl pz         
-    23     -0.199044  5 H  s                 19      0.179141  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 8.829614D-01
-              MO Center=  1.8D-01, -9.6D-01,  1.1D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.027184  6 Cl py                36     -0.925114  6 Cl py         
-     4     -0.507704  1 C  py                 8      0.382619  1 C  py         
-     6     -0.343615  1 C  s                 28     -0.300010  6 Cl py         
-    33      0.224161  6 Cl pz                20      0.214478  3 H  s          
-    37     -0.212421  6 Cl pz                19      0.162571  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.601578D-01
-              MO Center= -1.6D-01,  1.0D+00, -1.2D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.199627  1 C  pz                 7      0.790941  1 C  px         
-     5     -0.640450  1 C  pz                19     -0.512973  3 H  s          
-     3     -0.434507  1 C  px                37     -0.303837  6 Cl pz         
-    23      0.302235  5 H  s                 33      0.302037  6 Cl pz         
-    21      0.241502  4 H  s                 35     -0.191466  6 Cl px         
-
- Vector   28  Occ=0.000000D+00  E= 9.637723D-01
-              MO Center= -5.6D-02,  9.7D-01,  1.3D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.106480  1 C  px                 9     -0.753875  1 C  pz         
-     3     -0.618226  1 C  px                21     -0.481979  4 H  s          
-    23      0.445261  5 H  s                  5      0.418943  1 C  pz         
-    35     -0.329647  6 Cl px                31      0.326319  6 Cl px         
-    37      0.228023  6 Cl pz                33     -0.226228  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.12820849 y =   0.10084894 z =   0.25453647
-
- moments of inertia (a.u.)
- ------------------
-         952.884762977867         116.170831652049          -0.653016172894
-         116.170831652049          27.056809055265           0.471122309801
-          -0.653016172894           0.471122309801         966.191684776815
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.19   1.99  0.38  1.54  1.02  1.26
-    2 F    9     9.46   1.98  0.44  2.46  1.55  3.02
-    3 H    1     0.78   0.49  0.29
-    4 H    1     0.80   0.48  0.31
-    5 H    1     0.79   0.48  0.31
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.14
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.491303      0.000000      4.106553
-     1   0 1 0      2.265312      0.000000      5.078894
-     1   0 0 1     -0.423035      0.000000      8.446328
-
-     2   2 0 0    -20.575705      0.000000     13.153997
-     2   1 1 0      2.698454      0.000000    -55.647745
-     2   1 0 1     -0.065213      0.000000      1.487566
-     2   0 2 0    -40.153879      0.000000    459.421768
-     2   0 1 1      0.346433      0.000000      0.232048
-     2   0 0 2    -20.267263      0.000000      8.364644
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.245553   2.300156   0.021752   -0.007336   0.010939  -0.013073
-   2 F      -0.417807   4.951993   0.376285    0.011846  -0.005961   0.018753
-   3 H       0.807423   1.785404   1.679797   -0.001946   0.015281   0.003961
-   4 H       0.770630   1.739258  -1.682301    0.002627  -0.013432  -0.007092
-   5 H      -2.070752   1.343163  -0.008356   -0.004560  -0.013931  -0.002930
-   6 Cl      0.578402  -3.421047   0.290595   -0.000632   0.007105   0.000382
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.36   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.36   |
-                 ----------------------------------------
-string: finished bead   2 energy=       -595.757107
- string: running bead                     3
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.24705273    2.21425930    0.01071402     2.000
-     2   -0.12472498    4.98605758    0.87529525     1.720
-     3    0.80758646    1.78554566    1.67993650     1.300
-     4    0.75315510    1.72380494   -1.75100802     1.300
-     5   -2.12289070    1.33626606   -0.04998532     1.300
-     6    0.58990167   -3.17711602    0.36087658     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   169 )     169
-    2 (     24,   370 )     370
-    3 (     10,   120 )     120
-    4 (     10,   149 )     149
-    5 (     14,   139 )     139
-    6 (     28,   501 )     501
- number of -cosmo- surface points =      104
- molecular surface =     89.645 angstrom**2
- molecular volume  =     55.287 angstrom**3
- G(cav/disp)       =      1.308 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     219.1s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     219.1s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 104
-rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 104
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.895D+04 #integrals = 1.730D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7301844865  1.31D-03  3.16D-04    215.0
-                 2     -595.7301845878  1.70D-05  6.54D-06    215.1
-                 3     -595.7301843738  2.20D-06  6.79D-07    215.1
-                 4     -595.7301844292  5.11D-07  2.24D-07    215.2
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7301844292
- (electrostatic) solvation energy =       595.7301844292 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.730184429238
-      One-electron energy =  -1003.904654769590
-      Two-electron energy =    319.537819566789
- Nuclear repulsion energy =     82.046317715389
-             COSMO energy =      6.590333058174
-
-        Time for solution =      0.3s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9722
-    2  -26.0854
-    3  -11.2302
-    4  -10.3612
-    5   -7.8241
-    6   -7.8240
-    7   -7.8240
-    8   -1.4914
-    9   -0.9506
-   10   -0.9179
-   11   -0.6475
-   12   -0.6228
-   13   -0.5767
-   14   -0.5088
-   15   -0.4952
-   16   -0.3629
-   17   -0.3627
-   18   -0.3570
-   19    0.2740
-   20    0.3066
-   21    0.3582
-   22    0.3805
-   23    0.7424
-   24    0.8667
-   25    0.8734
-   26    0.8982
-   27    0.9638
-   28    0.9685
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.491362D+00
-              MO Center= -6.9D-02,  2.5D+00,  4.3D-01, r^2= 4.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.782794  2 F  s                 10     -0.246711  2 F  s          
-    11      0.235362  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.505501D-01
-              MO Center=  2.0D-01, -9.4D-01,  1.5D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.474863  6 Cl s                 34      0.476979  6 Cl s          
-    26     -0.397037  6 Cl s                  6      0.285701  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.178736D-01
-              MO Center=  2.5D-03,  4.4D-01,  9.0D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.512456  1 C  s                 34     -0.305355  6 Cl s          
-    30     -0.284319  6 Cl s                 26      0.242106  6 Cl s          
-    15     -0.214464  2 F  s                  2      0.184724  1 C  s          
-     1     -0.175080  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.474967D-01
-              MO Center= -9.6D-02,  1.8D+00,  2.2D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.248906  1 C  pz                17     -0.249996  2 F  py         
-    13     -0.221987  2 F  py                18      0.219108  2 F  pz         
-     9      0.202952  1 C  pz                14      0.203702  2 F  pz         
-    16      0.174152  2 F  px                12      0.160461  2 F  px         
-    19      0.158615  3 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.227817D-01
-              MO Center= -1.3D-01,  1.8D+00,  1.5D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.339175  2 F  px                12      0.311133  2 F  px         
-     7      0.239268  1 C  px                 3      0.230054  1 C  px         
-    18     -0.209901  2 F  pz                14     -0.192503  2 F  pz         
-
- Vector   13  Occ=2.000000D+00  E=-5.766587D-01
-              MO Center= -6.4D-02,  2.2D+00,  3.7D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.356841  2 F  pz                17      0.334665  2 F  py         
-    14      0.307455  2 F  pz                13      0.278228  2 F  py         
-     4     -0.225541  1 C  py                 8     -0.168200  1 C  py         
-    16      0.163131  2 F  px         
-
- Vector   14  Occ=2.000000D+00  E=-5.088347D-01
-              MO Center= -1.7D-01,  1.8D+00,  8.5D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.398468  2 F  px                12      0.337638  2 F  px         
-     3     -0.251003  1 C  px                18     -0.216936  2 F  pz         
-    24      0.212652  5 H  s                 22     -0.208768  4 H  s          
-    23      0.188548  5 H  s                 14     -0.183603  2 F  pz         
-    21     -0.183666  4 H  s          
-
- Vector   15  Occ=2.000000D+00  E=-4.952368D-01
-              MO Center=  1.7D-02,  1.8D+00,  3.8D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18     -0.303865  2 F  pz                17      0.295600  2 F  py         
-    14     -0.258996  2 F  pz                 5      0.242546  1 C  pz         
-    13      0.243175  2 F  py                19      0.220129  3 H  s          
-    16     -0.201968  2 F  px                20      0.173917  3 H  s          
-    12     -0.171181  2 F  px                 9      0.160929  1 C  pz         
-
- Vector   16  Occ=2.000000D+00  E=-3.629219D-01
-              MO Center=  3.1D-01, -1.7D+00,  1.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.536770  6 Cl pz                33      0.507835  6 Cl pz         
-    29     -0.243114  6 Cl pz                35      0.213966  6 Cl px         
-    31      0.202502  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.626900D-01
-              MO Center=  3.1D-01, -1.7D+00,  1.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.541066  6 Cl px                31      0.512090  6 Cl px         
-    27     -0.245114  6 Cl px                37     -0.210270  6 Cl pz         
-    33     -0.198939  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.569750D-01
-              MO Center=  3.0D-01, -1.6D+00,  2.0D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.572255  6 Cl py                32      0.546510  6 Cl py         
-    28     -0.260813  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 2.739944D-01
-              MO Center= -7.1D-02,  1.4D+00,  1.5D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.882260  3 H  s                  8      0.813454  1 C  py         
-    15     -0.434751  2 F  s                  9     -0.387860  1 C  pz         
-    17      0.385392  2 F  py                 4      0.341120  1 C  py         
-     7     -0.327689  1 C  px                13      0.219721  2 F  py         
-    18      0.174215  2 F  pz                 6     -0.168874  1 C  s          
-
- Vector   20  Occ=0.000000D+00  E= 3.066090D-01
-              MO Center= -2.2D-01,  7.9D-01, -3.2D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.144818  1 C  s                 22     -1.263570  4 H  s          
-    24     -1.203762  5 H  s                 20     -0.684013  3 H  s          
-     8     -0.408563  1 C  py                 9     -0.292371  1 C  pz         
-     1     -0.168605  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.582160D-01
-              MO Center= -3.7D-01,  8.3D-01, -4.0D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.457366  5 H  s                 22      1.400477  4 H  s          
-     7     -1.139217  1 C  px                 9      0.679805  1 C  pz         
-     3     -0.278747  1 C  px                 5      0.167123  1 C  pz         
-     8     -0.150760  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 3.805366D-01
-              MO Center=  2.4D-01,  1.0D+00,  6.2D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.789907  3 H  s                  9     -1.176078  1 C  pz         
-     7     -0.669242  1 C  px                24     -0.660960  5 H  s          
-    22     -0.602378  4 H  s                  6     -0.582142  1 C  s          
-     8     -0.429213  1 C  py                15      0.338577  2 F  s          
-    17     -0.294092  2 F  py                 5     -0.242801  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.424038D-01
-              MO Center=  3.0D-01, -1.6D+00,  1.7D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.742652  6 Cl s                 34     -1.599096  6 Cl s          
-    26     -0.417844  6 Cl s                  6     -0.326671  1 C  s          
-     4     -0.248682  1 C  py                32     -0.214230  6 Cl py         
-    36      0.205265  6 Cl py                 8      0.182734  1 C  py         
-    20      0.164715  3 H  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.667389D-01
-              MO Center=  2.5D-01, -1.3D+00,  1.9D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.894978  6 Cl px                35     -0.823769  6 Cl px         
-    33     -0.727805  6 Cl pz                37      0.669931  6 Cl pz         
-     7     -0.398477  1 C  px                 9      0.334094  1 C  pz         
-    27     -0.260375  6 Cl px                21      0.248351  4 H  s          
-    29      0.211740  6 Cl pz                23     -0.200831  5 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.733989D-01
-              MO Center=  2.6D-01, -1.4D+00,  1.5D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.916157  6 Cl pz                37     -0.849444  6 Cl pz         
-    31      0.741472  6 Cl px                35     -0.686529  6 Cl px         
-     9     -0.458453  1 C  pz                 7     -0.349586  1 C  px         
-    29     -0.266050  6 Cl pz                20      0.233536  3 H  s          
-    27     -0.215378  6 Cl px                19      0.203079  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 8.981737D-01
-              MO Center=  2.1D-01, -1.0D+00,  1.5D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.084381  6 Cl py                36     -0.974740  6 Cl py         
-     4     -0.448582  1 C  py                 8      0.347321  1 C  py         
-    28     -0.316296  6 Cl py                 6     -0.258530  1 C  s          
-    20      0.163442  3 H  s                 19      0.159195  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.637976D-01
-              MO Center= -1.2D-01,  9.4D-01, -1.6D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.050592  1 C  pz                 7      1.020294  1 C  px         
-     3     -0.567991  1 C  px                 5     -0.548327  1 C  pz         
-    19     -0.450090  3 H  s                 23      0.393694  5 H  s          
-    35     -0.286555  6 Cl px                31      0.280694  6 Cl px         
-    37     -0.272229  6 Cl pz                33      0.265747  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.685254D-01
-              MO Center= -1.0D-01,  8.6D-01,  1.3D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.971292  1 C  pz                 7     -0.868415  1 C  px         
-     5     -0.545707  1 C  pz                21      0.517283  4 H  s          
-     3      0.502719  1 C  px                23     -0.366095  5 H  s          
-    35      0.335545  6 Cl px                31     -0.324896  6 Cl px         
-    37     -0.325928  6 Cl pz                33      0.316924  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.21346967 y =   0.21860428 z =   0.42404559
-
- moments of inertia (a.u.)
- ------------------
-         901.480781968838          87.234139171623           0.761559563684
-          87.234139171623          28.465787456643         -36.623885965992
-           0.761559563684         -36.623885965992         904.662227708590
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.25   1.99  0.38  1.49  1.06  1.33
-    2 F    9     9.46   1.98  0.44  2.44  1.55  3.04
-    3 H    1     0.75   0.49  0.26
-    4 H    1     0.78   0.47  0.31
-    5 H    1     0.78   0.47  0.30
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.13
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.620740      0.000000      6.861338
-     1   0 1 0      1.852436      0.000000      8.994718
-     1   0 0 1     -0.722790      0.000000     13.955786
-
-     2   2 0 0    -20.431384      0.000000     12.148048
-     2   1 1 0      2.123470      0.000000    -40.836841
-     2   1 0 1     -0.095435      0.000000      2.764593
-     2   0 2 0    -39.746136      0.000000    432.709006
-     2   0 1 1     -0.548459      0.000000     19.843913
-     2   0 0 2    -20.435796      0.000000     15.000621
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.247053   2.214259   0.010714   -0.020040  -0.025780  -0.032400
-   2 F      -0.124725   4.986058   0.875295    0.023129   0.022485   0.044312
-   3 H       0.807586   1.785546   1.679936    0.000786   0.036828   0.009375
-   4 H       0.753155   1.723805  -1.751008    0.004814  -0.023292  -0.015791
-   5 H      -2.122891   1.336266  -0.049985   -0.007656  -0.023344  -0.006496
-   6 Cl      0.589902  -3.177116   0.360877   -0.001033   0.013104   0.001000
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
-                 ----------------------------------------
-string: finished bead   3 energy=       -595.730184
- string: running bead                     4
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.22011530    1.97272994   -0.00866835     2.000
-     2    0.11353431    5.08311959    1.30338224     1.720
-     3    0.80507104    1.87921643    1.69962901     1.300
-     4    0.76869502    1.69697625   -1.78705144     1.300
-     5   -2.16235086    1.30549070   -0.05749474     1.300
-     6    0.57573058   -3.05461199    0.35228794     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   171 )     171
-    2 (     24,   388 )     388
-    3 (      8,   108 )     108
-    4 (      9,   148 )     148
-    5 (     14,   141 )     141
-    6 (     28,   489 )     489
- number of -cosmo- surface points =      102
- molecular surface =     89.492 angstrom**2
- molecular volume  =     55.157 angstrom**3
- G(cav/disp)       =      1.307 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     219.9s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     219.9s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 104 long, buffer is 102
-rtdb_seq_get: "cosmo:qrawe" is 104 long, buffer is 102
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.920D+04 #integrals = 1.742D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6818316684  1.16D-03  3.77D-04    215.8
-                 2     -595.6818321313  1.31D-05  5.93D-06    215.9
-                 3     -595.6818319055  2.86D-06  1.14D-06    216.0
-                 4     -595.6818320177  5.00D-07  2.02D-07    216.0
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6818320177
- (electrostatic) solvation energy =       595.6818320177 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.681832017658
-      One-electron energy =  -1001.670094292399
-      Two-electron energy =    318.654884185988
- Nuclear repulsion energy =     80.759494967424
-             COSMO energy =      6.573883121330
-
-        Time for solution =      0.3s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9784
-    2  -26.0174
-    3  -11.2461
-    4  -10.3675
-    5   -7.8304
-    6   -7.8301
-    7   -7.8301
-    8   -1.4085
-    9   -0.9626
-   10   -0.9204
-   11   -0.6336
-   12   -0.6026
-   13   -0.4995
-   14   -0.4953
-   15   -0.4658
-   16   -0.3678
-   17   -0.3675
-   18   -0.3565
-   19    0.1882
-   20    0.2987
-   21    0.3517
-   22    0.3659
-   23    0.7412
-   24    0.8567
-   25    0.8612
-   26    0.9177
-   27    0.9575
-   28    0.9596
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.408469D+00
-              MO Center=  5.7D-02,  2.6D+00,  6.7D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.799532  2 F  s                 10     -0.250210  2 F  s          
-    11      0.237743  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.626485D-01
-              MO Center=  1.6D-01, -7.0D-01,  1.2D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.448945  6 Cl s                 34      0.440987  6 Cl s          
-    26     -0.373111  6 Cl s                  6      0.335379  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.203913D-01
-              MO Center=  3.9D-02,  1.2D-01,  7.5D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.495377  1 C  s                 34     -0.354707  6 Cl s          
-    30     -0.325441  6 Cl s                 26      0.278076  6 Cl s          
-     2      0.185010  1 C  s                  1     -0.170625  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.336027D-01
-              MO Center= -1.6D-02,  1.3D+00,  2.3D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.314655  1 C  pz                 9      0.235537  1 C  pz         
-    19      0.223053  3 H  s                 17     -0.209686  2 F  py         
-    13     -0.186230  2 F  py                 3      0.180320  1 C  px         
-    20      0.155083  3 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.026353D-01
-              MO Center= -1.9D-01,  1.1D+00, -1.1D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.322647  1 C  px                 7      0.266554  1 C  px         
-    21      0.211382  4 H  s                 23     -0.210888  5 H  s          
-     5     -0.190658  1 C  pz                 9     -0.157662  1 C  pz         
-    22      0.152943  4 H  s                 24     -0.153119  5 H  s          
-    16      0.152063  2 F  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.995097D-01
-              MO Center=  4.5D-02,  2.4D+00,  6.0D-01, r^2= 1.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.501288  2 F  pz                14      0.426272  2 F  pz         
-    16      0.268744  2 F  px                12      0.228827  2 F  px         
-     8     -0.154020  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.953465D-01
-              MO Center=  2.0D-02,  2.5D+00,  5.7D-01, r^2= 9.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.514304  2 F  px                12      0.437564  2 F  px         
-    18     -0.283527  2 F  pz                14     -0.241108  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.657962D-01
-              MO Center=  7.2D-02,  1.8D+00,  5.1D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.482346  2 F  py                13      0.400436  2 F  py         
-     8     -0.183758  1 C  py                 5      0.155151  1 C  pz         
-
- Vector   16  Occ=2.000000D+00  E=-3.678231D-01
-              MO Center=  3.0D-01, -1.6D+00,  1.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.515460  6 Cl pz                33      0.490953  6 Cl pz         
-    35      0.263523  6 Cl px                31      0.250812  6 Cl px         
-    29     -0.234680  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.674883D-01
-              MO Center=  3.0D-01, -1.6D+00,  1.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.516187  6 Cl px                31      0.492049  6 Cl px         
-    37     -0.259900  6 Cl pz                33     -0.247776  6 Cl pz         
-    27     -0.235136  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.564661D-01
-              MO Center=  2.8D-01, -1.2D+00,  2.4D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.561519  6 Cl py                32      0.527136  6 Cl py         
-    28     -0.251991  6 Cl py                17     -0.189220  2 F  py         
-
- Vector   19  Occ=0.000000D+00  E= 1.882138D-01
-              MO Center= -1.0D-01,  1.3D+00,  8.9D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.691297  1 C  py                 4      0.414019  1 C  py         
-    17      0.352870  2 F  py                15     -0.287788  2 F  s          
-    13      0.225869  2 F  py                20      0.213320  3 H  s          
-    18      0.199179  2 F  pz                 6      0.167612  1 C  s          
-     7     -0.157002  1 C  px                36      0.153733  6 Cl py         
-
- Vector   20  Occ=0.000000D+00  E= 2.987487D-01
-              MO Center= -2.3D-01,  8.0D-01, -2.4D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.150179  1 C  s                 24     -1.196955  5 H  s          
-    22     -1.188695  4 H  s                 20     -0.797257  3 H  s          
-     8     -0.362774  1 C  py                 9     -0.201600  1 C  pz         
-     1     -0.161583  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.517493D-01
-              MO Center= -3.5D-01,  8.0D-01, -4.6D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.484352  4 H  s                 24     -1.469098  5 H  s          
-     7     -1.179614  1 C  px                 9      0.705629  1 C  pz         
-     3     -0.270141  1 C  px                 5      0.161377  1 C  pz         
-     8     -0.151920  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 3.658782D-01
-              MO Center=  2.9D-01,  9.5D-01,  6.7D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.005465  3 H  s                  9     -1.300580  1 C  pz         
-     7     -0.748187  1 C  px                24     -0.728406  5 H  s          
-    22     -0.712451  4 H  s                  6     -0.441047  1 C  s          
-     5     -0.239139  1 C  pz                 8     -0.221014  1 C  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.411881D-01
-              MO Center=  3.2D-01, -1.7D+00,  1.9D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.750082  6 Cl s                 34     -1.602434  6 Cl s          
-    26     -0.419961  6 Cl s                  6     -0.267918  1 C  s          
-    32     -0.255457  6 Cl py                36      0.247724  6 Cl py         
-     4     -0.200617  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.566658D-01
-              MO Center=  2.2D-01, -1.1D+00,  1.8D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.823118  6 Cl px                35     -0.748413  6 Cl px         
-    33     -0.741068  6 Cl pz                37      0.674267  6 Cl pz         
-     7     -0.464154  1 C  px                 9      0.442710  1 C  pz         
-    21      0.286917  4 H  s                 27     -0.240080  6 Cl px         
-    23     -0.219527  5 H  s                 29      0.216127  6 Cl pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.611660D-01
-              MO Center=  2.1D-01, -1.1D+00,  9.1D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.843059  6 Cl pz                37     -0.771576  6 Cl pz         
-    31      0.738215  6 Cl px                35     -0.675717  6 Cl px         
-     9     -0.552457  1 C  pz                 7     -0.460521  1 C  px         
-    20      0.258015  3 H  s                 19      0.254341  3 H  s          
-    29     -0.245528  6 Cl pz                27     -0.214991  6 Cl px         
-
- Vector   26  Occ=0.000000D+00  E= 9.177023D-01
-              MO Center=  2.3D-01, -1.2D+00,  1.5D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.141202  6 Cl py                36     -1.066009  6 Cl py         
-    28     -0.329760  6 Cl py                 4     -0.261307  1 C  py         
-     6     -0.213133  1 C  s                 21      0.205773  4 H  s          
-    23      0.204679  5 H  s                 19      0.195128  3 H  s          
-    30      0.186054  6 Cl s                 31     -0.176614  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.575313D-01
-              MO Center=  6.8D-02,  6.0D-01,  5.3D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.304156  1 C  px                 3     -0.722670  1 C  px         
-    35     -0.562583  6 Cl px                31      0.538466  6 Cl px         
-    23      0.504733  5 H  s                 21     -0.298371  4 H  s          
-    19     -0.151513  3 H  s                 27     -0.151370  6 Cl px         
-
- Vector   28  Occ=0.000000D+00  E= 9.596044D-01
-              MO Center= -2.1D-01,  6.0D-01, -8.3D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.398911  1 C  pz                 5     -0.736849  1 C  pz         
-    37     -0.544704  6 Cl pz                33      0.521514  6 Cl pz         
-    21      0.419690  4 H  s                 19     -0.372272  3 H  s          
-     7      0.272748  1 C  px                20     -0.204618  3 H  s          
-     4      0.194419  1 C  py                22      0.172063  4 H  s          
-
-
- center of mass
- --------------
- x =   0.27619702 y =   0.26594173 z =   0.53385741
-
- moments of inertia (a.u.)
- ------------------
-         890.250445993817          60.817131542657           0.126053066055
-          60.817131542657          36.201364142940         -78.325868367274
-           0.126053066055         -78.325868367274         880.279894114167
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.33   1.99  0.41  1.44  1.10  1.39
-    2 F    9     9.52   1.98  0.44  2.43  1.56  3.11
-    3 H    1     0.71   0.48  0.23
-    4 H    1     0.74   0.47  0.27
-    5 H    1     0.74   0.47  0.27
-    6 Cl  17    17.95   2.00  1.96  5.91  1.05  2.94  0.99  3.11
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.716592      0.000000      8.899952
-     1   0 1 0      1.161269      0.000000     10.537735
-     1   0 0 1     -1.040342      0.000000     17.522408
-
-     2   2 0 0    -20.102431      0.000000     11.956424
-     2   1 1 0      1.494958      0.000000    -27.313731
-     2   1 0 1     -0.207863      0.000000      4.910194
-     2   0 2 0    -41.995401      0.000000    422.629537
-     2   0 1 1     -2.251335      0.000000     41.317206
-     2   0 0 2    -20.660251      0.000000     23.485111
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.220115   1.972730  -0.008668   -0.014239  -0.046622  -0.035742
-   2 F       0.113534   5.083120   1.303382    0.023605   0.030919   0.048269
-   3 H       0.805071   1.879216   1.699629   -0.002451   0.039726   0.004258
-   4 H       0.768695   1.696976  -1.787051    0.001887  -0.018744  -0.011690
-   5 H      -2.162351   1.305491  -0.057495   -0.007914  -0.019764  -0.006801
-   6 Cl      0.575731  -3.054612   0.352288   -0.000888   0.014485   0.001706
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
-                 ----------------------------------------
-string: finished bead   4 energy=       -595.681832
- string: running bead                     5
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.19362172    1.69472899   -0.02973150     2.000
-     2    0.33270646    5.16630603    1.69608368     1.720
-     3    0.78642392    2.02843406    1.70149339     1.300
-     4    0.77991043    1.68313188   -1.80391518     1.300
-     5   -2.18010028    1.29169959   -0.05804402     1.300
-     6    0.56004915   -2.93022502    0.34037403     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   159 )     159
-    2 (     24,   414 )     414
-    3 (      8,    93 )      93
-    4 (     12,   159 )     159
-    5 (     14,   143 )     143
-    6 (     28,   482 )     482
- number of -cosmo- surface points =      105
- molecular surface =     89.416 angstrom**2
- molecular volume  =     54.971 angstrom**3
- G(cav/disp)       =      1.307 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     220.8s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     220.8s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.900D+04 #integrals = 1.754D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6448963819  1.46D-03  4.62D-04    216.6
-                 2     -595.6448967813  1.90D-05  1.08D-05    216.7
-                 3     -595.6448967283  1.91D-06  8.41D-07    216.8
-                 4     -595.6448968818  7.59D-07  3.18D-07    216.8
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6448968818
- (electrostatic) solvation energy =       595.6448968818 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.644896881828
-      One-electron energy =  -1001.031233930506
-      Two-electron energy =    318.512602768492
- Nuclear repulsion energy =     80.371782810040
-             COSMO energy =      6.501951470145
-
-        Time for solution =      0.3s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9991
-    2  -25.9205
-    3  -11.2562
-    4  -10.3882
-    5   -7.8514
-    6   -7.8505
-    7   -7.8505
-    8   -1.3280
-    9   -0.9863
-   10   -0.9244
-   11   -0.6302
-   12   -0.6180
-   13   -0.4319
-   14   -0.4305
-   15   -0.4216
-   16   -0.3823
-   17   -0.3821
-   18   -0.3513
-   19    0.1366
-   20    0.2947
-   21    0.3490
-   22    0.3772
-   23    0.7398
-   24    0.8383
-   25    0.8400
-   26    0.9222
-   27    0.9517
-   28    0.9627
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.328047D+00
-              MO Center=  1.7D-01,  2.7D+00,  8.8D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.812942  2 F  s                 10     -0.251480  2 F  s          
-    11      0.233983  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.863000D-01
-              MO Center=  1.6D-01, -7.3D-01,  1.1D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.458986  6 Cl s                 34      0.433189  6 Cl s          
-    26     -0.377264  6 Cl s                  6      0.335115  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.244193D-01
-              MO Center=  2.2D-02,  9.7D-02,  3.6D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.506920  1 C  s                 34     -0.356459  6 Cl s          
-    30     -0.319964  6 Cl s                 26      0.274025  6 Cl s          
-     2      0.195436  1 C  s                  1     -0.175654  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.301600D-01
-              MO Center=  2.6D-02,  1.1D+00,  2.4D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.344438  1 C  pz                 9      0.262748  1 C  pz         
-    19      0.245234  3 H  s                  3      0.189835  1 C  px         
-    20      0.150559  3 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.179647D-01
-              MO Center= -2.2D-01,  8.5D-01, -2.1D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.350924  1 C  px                 7      0.260336  1 C  px         
-    23     -0.231878  5 H  s                 21      0.228582  4 H  s          
-     5     -0.200925  1 C  pz                24     -0.164930  5 H  s          
-    22      0.161982  4 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.319110D-01
-              MO Center=  1.7D-01,  1.3D+00,  5.9D-01, r^2= 4.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.385893  2 F  pz                14      0.319263  2 F  pz         
-    32      0.282681  6 Cl py                36      0.250745  6 Cl py         
-     8     -0.223578  1 C  py                16      0.218565  2 F  px         
-    12      0.180943  2 F  px                17      0.150388  2 F  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.305212D-01
-              MO Center=  1.7D-01,  2.7D+00,  8.8D-01, r^2= 5.5D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.532137  2 F  px                12      0.438398  2 F  px         
-    18     -0.325763  2 F  pz                14     -0.268346  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.215949D-01
-              MO Center=  1.7D-01,  1.9D+00,  7.1D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.406244  2 F  py                13      0.335628  2 F  py         
-    18     -0.290104  2 F  pz                14     -0.239822  2 F  pz         
-    16     -0.234339  2 F  px                32      0.204787  6 Cl py         
-    36      0.205787  6 Cl py                12     -0.193703  2 F  px         
-
- Vector   16  Occ=2.000000D+00  E=-3.823488D-01
-              MO Center=  2.9D-01, -1.5D+00,  1.9D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.539269  6 Cl pz                33      0.527293  6 Cl pz         
-    29     -0.250582  6 Cl pz                35      0.184511  6 Cl px         
-    31      0.179807  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.820954D-01
-              MO Center=  2.9D-01, -1.5D+00,  1.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.540136  6 Cl px                31      0.528867  6 Cl px         
-    27     -0.251236  6 Cl px                37     -0.183266  6 Cl pz         
-    33     -0.179633  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.513366D-01
-              MO Center=  2.4D-01,  3.3D-01,  4.9D-01, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.456487  6 Cl py                32      0.410877  6 Cl py         
-    17     -0.384106  2 F  py                13     -0.306245  2 F  py         
-    28     -0.196841  6 Cl py                18     -0.167812  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.366155D-01
-              MO Center= -5.9D-02,  9.3D-01,  7.4D-02, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.712766  1 C  py                 4      0.440561  1 C  py         
-    36      0.277906  6 Cl py                17      0.234031  2 F  py         
-    32      0.181913  6 Cl py                18      0.168982  2 F  pz         
-    15     -0.159942  2 F  s                 13      0.156471  2 F  py         
-
- Vector   20  Occ=0.000000D+00  E= 2.947077D-01
-              MO Center= -2.9D-01,  7.9D-01, -3.4D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.134847  1 C  s                 24     -1.262750  5 H  s          
-    22     -1.243435  4 H  s                 20     -0.599055  3 H  s          
-     9     -0.318801  1 C  pz                 7     -0.183441  1 C  px         
-     1     -0.160585  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.489745D-01
-              MO Center= -3.5D-01,  7.9D-01, -5.0D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.552770  4 H  s                 24     -1.521694  5 H  s          
-     7     -1.228933  1 C  px                 9      0.740308  1 C  pz         
-     3     -0.262938  1 C  px                 8     -0.159773  1 C  py         
-     5      0.157930  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.771661D-01
-              MO Center=  3.5D-01,  1.0D+00,  7.8D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.092319  3 H  s                  9     -1.277865  1 C  pz         
-     7     -0.732141  1 C  px                24     -0.648956  5 H  s          
-    22     -0.631304  4 H  s                  6     -0.553452  1 C  s          
-     8     -0.243786  1 C  py                 5     -0.222994  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.398265D-01
-              MO Center=  3.3D-01, -1.8D+00,  2.0D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.744157  6 Cl s                 34     -1.612645  6 Cl s          
-    26     -0.414447  6 Cl s                 32     -0.333110  6 Cl py         
-    36      0.299967  6 Cl py                 6     -0.210339  1 C  s          
-     4     -0.157681  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.383192D-01
-              MO Center=  1.5D-01, -9.9D-01,  1.4D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.081665  6 Cl pz                37     -0.969251  6 Cl pz         
-     9     -0.703609  1 C  pz                29     -0.316095  6 Cl pz         
-     5      0.312636  1 C  pz                21     -0.285833  4 H  s          
-    19      0.225874  3 H  s                 22     -0.184424  4 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.399767D-01
-              MO Center=  2.6D-01, -9.8D-01,  1.2D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.066932  6 Cl px                35     -0.957522  6 Cl px         
-     7     -0.682082  1 C  px                27     -0.311661  6 Cl px         
-     3      0.305657  1 C  px                23     -0.303160  5 H  s          
-    24     -0.198754  5 H  s                 32      0.185957  6 Cl py         
-    36     -0.167928  6 Cl py                19      0.165877  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 9.221544D-01
-              MO Center=  1.6D-01, -9.1D-01,  6.7D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36     -1.167602  6 Cl py                32      1.116368  6 Cl py         
-    34     -0.468629  6 Cl s                 30      0.426578  6 Cl s          
-    21      0.321725  4 H  s                  9      0.316451  1 C  pz         
-    28     -0.316413  6 Cl py                 8     -0.314449  1 C  py         
-    23      0.309906  5 H  s                  7      0.199232  1 C  px         
-
- Vector   27  Occ=0.000000D+00  E= 9.516694D-01
-              MO Center=  8.2D-02,  3.6D-01,  1.5D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.220235  1 C  px                 3     -0.631720  1 C  px         
-    35     -0.601739  6 Cl px                 9     -0.592902  1 C  pz         
-    31      0.547495  6 Cl px                23      0.435755  5 H  s          
-    21     -0.394360  4 H  s                  5      0.304337  1 C  pz         
-    37      0.302512  6 Cl pz                33     -0.276110  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.627495D-01
-              MO Center= -1.0D-01,  2.3D-01, -9.7D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.242763  1 C  pz                 5     -0.653671  1 C  pz         
-     7      0.608776  1 C  px                37     -0.581439  6 Cl pz         
-    33      0.528329  6 Cl pz                19     -0.414088  3 H  s          
-     3     -0.352204  1 C  px                35     -0.304804  6 Cl px         
-    31      0.283600  6 Cl px                21      0.240651  4 H  s          
-
-
- center of mass
- --------------
- x =   0.33284381 y =   0.30531805 z =   0.63206851
-
- moments of inertia (a.u.)
- ------------------
-         881.401313856656          35.586787846826          -2.999738805262
-          35.586787846826          49.257018350932        -118.020491878839
-          -2.999738805262        -118.020491878839         855.952780248733
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.36   1.99  0.43  1.40  1.13  1.41
-    2 F    9     9.68   1.98  0.43  2.45  1.57  3.24
-    3 H    1     0.66   0.45  0.21
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.72   0.48  0.24
-    6 Cl  17    17.86   2.00  1.96  5.91  1.06  2.94  0.98  3.02
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.837644      0.000000     10.739697
-     1   0 1 0     -0.018330      0.000000     11.854568
-     1   0 0 1     -1.496510      0.000000     20.712257
-
-     2   2 0 0    -19.811848      0.000000     12.532874
-     2   1 1 0      0.333736      0.000000    -14.305371
-     2   1 0 1     -0.532125      0.000000      8.411612
-     2   0 2 0    -45.010535      0.000000    412.030783
-     2   0 1 1     -5.030765      0.000000     61.944897
-     2   0 0 2    -21.477704      0.000000     34.017687
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.193622   1.694729  -0.029732   -0.015115  -0.013756  -0.031358
-   2 F       0.332706   5.166306   1.696084    0.012836   0.010683   0.024800
-   3 H       0.786424   2.028434   1.701493    0.003120   0.020242   0.009537
-   4 H       0.779910   1.683132  -1.803915    0.000231  -0.010877  -0.003041
-   5 H      -2.180100   1.291700  -0.058044   -0.001783  -0.011752  -0.002920
-   6 Cl      0.560049  -2.930225   0.340374    0.000710   0.005461   0.002983
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
-string: finished bead   5 energy=       -595.644897
- string: running bead                     6
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.16523431    1.45951914   -0.03890228     2.000
-     2    0.60971334    5.15394206    2.14058844     1.720
-     3    0.76580939    2.15974966    1.68574110     1.300
-     4    0.77944392    1.67125797   -1.80887763     1.300
-     5   -2.18077313    1.29126905   -0.05817631     1.300
-     6    0.53054060   -2.78106022    0.32294493     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   160 )     160
-    2 (     26,   436 )     436
-    3 (      5,    64 )      64
-    4 (     11,   157 )     157
-    5 (     16,   152 )     152
-    6 (     28,   477 )     477
- number of -cosmo- surface points =      105
- molecular surface =     89.630 angstrom**2
- molecular volume  =     55.158 angstrom**3
- G(cav/disp)       =      1.308 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     221.6s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     221.6s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.905D+04 #integrals = 1.769D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6376144966  1.96D-03  5.70D-04    217.4
-                 2     -595.6376165037  3.91D-05  1.60D-05    217.5
-                 3     -595.6376167260  3.16D-06  1.35D-06    217.6
-                 4     -595.6376168102  8.28D-07  4.96D-07    217.7
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6376168102
- (electrostatic) solvation energy =       595.6376168102 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.637616810213
-      One-electron energy =  -1002.462334117486
-      Two-electron energy =    319.250356809532
- Nuclear repulsion energy =     81.121885771726
-             COSMO energy =      6.452474726016
-
-        Time for solution =      0.3s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0306
-    2  -25.8567
-    3  -11.2425
-    4  -10.4202
-    5   -7.8836
-    6   -7.8819
-    7   -7.8819
-    8   -1.2798
-    9   -1.0167
-   10   -0.9182
-   11   -0.6152
-   12   -0.6091
-   13   -0.4347
-   14   -0.4054
-   15   -0.4039
-   16   -0.3839
-   17   -0.3776
-   18   -0.3391
-   19    0.1305
-   20    0.2987
-   21    0.3498
-   22    0.4109
-   23    0.7360
-   24    0.8219
-   25    0.8244
-   26    0.9047
-   27    0.9559
-   28    0.9752
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.279843D+00
-              MO Center=  3.2D-01,  2.7D+00,  1.1D+00, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.818888  2 F  s                 10     -0.251809  2 F  s          
-    11      0.230666  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.016713D+00
-              MO Center=  1.8D-01, -9.0D-01,  1.1D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.496196  6 Cl s                 34      0.448611  6 Cl s          
-    26     -0.403245  6 Cl s                  6      0.295329  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.181852D-01
-              MO Center= -2.5D-02,  2.7D-01, -1.3D-02, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.553454  1 C  s                 34     -0.319552  6 Cl s          
-    30     -0.277190  6 Cl s                 26      0.236944  6 Cl s          
-     2      0.201624  1 C  s                  1     -0.186637  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.152492D-01
-              MO Center= -1.9D-01,  7.5D-01, -2.3D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.334390  1 C  px                 7      0.247851  1 C  px         
-    21      0.236013  4 H  s                 23     -0.223273  5 H  s          
-     5     -0.221508  1 C  pz                22      0.169480  4 H  s          
-     9     -0.166214  1 C  pz                24     -0.162373  5 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.090523D-01
-              MO Center=  3.4D-02,  1.0D+00,  2.8D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.325671  1 C  pz                 9      0.267312  1 C  pz         
-    19      0.239259  3 H  s                  3      0.207727  1 C  px         
-     7      0.170042  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.346962D-01
-              MO Center=  2.2D-01, -4.8D-01,  2.7D-01, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.458740  6 Cl py                36      0.421821  6 Cl py         
-    28     -0.218279  6 Cl py                 8     -0.199484  1 C  py         
-    17      0.170237  2 F  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.054187D-01
-              MO Center=  2.8D-01, -1.3D+00,  2.1D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.499878  6 Cl pz                37      0.489145  6 Cl pz         
-    31      0.259290  6 Cl px                35      0.253654  6 Cl px         
-    29     -0.235391  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.039029D-01
-              MO Center=  2.7D-01, -1.4D+00,  1.7D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.504295  6 Cl px                35      0.493847  6 Cl px         
-    33     -0.263595  6 Cl pz                37     -0.258230  6 Cl pz         
-    27     -0.237346  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.838593D-01
-              MO Center=  3.2D-01,  2.7D+00,  1.1D+00, r^2= 5.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.546491  2 F  px                12      0.439638  2 F  px         
-    18     -0.318087  2 F  pz                14     -0.255974  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.775626D-01
-              MO Center=  3.2D-01,  2.5D+00,  1.1D+00, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.475627  2 F  pz                14      0.381188  2 F  pz         
-    16      0.307649  2 F  px                12      0.247709  2 F  px         
-    17     -0.229635  2 F  py                20      0.213613  3 H  s          
-    13     -0.192666  2 F  py                 6     -0.163755  1 C  s          
-
- Vector   18  Occ=2.000000D+00  E=-3.390844D-01
-              MO Center=  2.9D-01,  1.8D+00,  8.8D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.506621  2 F  py                13      0.404674  2 F  py         
-    36     -0.279750  6 Cl py                32     -0.238490  6 Cl py         
-     6      0.219926  1 C  s                 18      0.216868  2 F  pz         
-     9      0.171250  1 C  pz                14      0.170896  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.304950D-01
-              MO Center= -1.5D-02,  4.5D-01,  4.1D-02, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.771172  1 C  py                36      0.440999  6 Cl py         
-     4      0.423174  1 C  py                 6     -0.267794  1 C  s          
-    32      0.245570  6 Cl py                34      0.173930  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 2.986708D-01
-              MO Center= -3.5D-01,  7.9D-01, -4.1D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.088039  1 C  s                 24     -1.334259  5 H  s          
-    22     -1.292927  4 H  s                  9     -0.448783  1 C  pz         
-    20     -0.410138  3 H  s                  7     -0.300731  1 C  px         
-     1     -0.154290  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.497897D-01
-              MO Center= -3.5D-01,  7.8D-01, -5.1D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.577376  4 H  s                 24     -1.528886  5 H  s          
-     7     -1.252208  1 C  px                 9      0.755396  1 C  pz         
-     3     -0.255615  1 C  px                 8     -0.163200  1 C  py         
-     5      0.154096  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 4.109121D-01
-              MO Center=  3.9D-01,  1.1D+00,  8.5D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.113962  3 H  s                  9     -1.194115  1 C  pz         
-     6     -0.731223  1 C  s                  7     -0.660446  1 C  px         
-    22     -0.488629  4 H  s                 24     -0.489728  5 H  s          
-     8     -0.359576  1 C  py                15     -0.284327  2 F  s          
-    17      0.262272  2 F  py                 5     -0.209881  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.359745D-01
-              MO Center=  3.3D-01, -1.8D+00,  1.9D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.724332  6 Cl s                 34     -1.629922  6 Cl s          
-    32     -0.419578  6 Cl py                26     -0.402179  6 Cl s          
-    36      0.339790  6 Cl py                 6     -0.167727  1 C  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.219495D-01
-              MO Center=  1.9D-01, -1.1D+00,  1.4D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.070487  6 Cl pz                37     -0.959301  6 Cl pz         
-     9     -0.505298  1 C  pz                29     -0.312026  6 Cl pz         
-    31      0.283722  6 Cl px                 5      0.275470  1 C  pz         
-    35     -0.254172  6 Cl px                19      0.252662  3 H  s          
-    21     -0.199358  4 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.244384D-01
-              MO Center=  2.5D-01, -1.0D+00,  1.5D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.058451  6 Cl px                35     -0.948917  6 Cl px         
-     7     -0.532183  1 C  px                27     -0.308396  6 Cl px         
-    33     -0.292245  6 Cl pz                23     -0.267000  5 H  s          
-     3      0.265370  1 C  px                37      0.261740  6 Cl pz         
-    21      0.205103  4 H  s                  9      0.167258  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 9.047364D-01
-              MO Center=  1.1D-01, -6.8D-01,  4.8D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.284973  6 Cl py                32     -1.051838  6 Cl py         
-    34      0.807771  6 Cl s                  8      0.661566  1 C  py         
-    30     -0.638769  6 Cl s                  9     -0.333085  1 C  pz         
-    21     -0.311584  4 H  s                 23     -0.300192  5 H  s          
-    28      0.292658  6 Cl py                 7     -0.247272  1 C  px         
-
- Vector   27  Occ=0.000000D+00  E= 9.558752D-01
-              MO Center=  8.3D-02,  3.3D-01,  1.7D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.267401  1 C  px                 9     -0.679723  1 C  pz         
-     3     -0.634991  1 C  px                35     -0.594011  6 Cl px         
-    31      0.487754  6 Cl px                23      0.447691  5 H  s          
-    21     -0.418655  4 H  s                  5      0.336512  1 C  pz         
-    37      0.326205  6 Cl pz                33     -0.269205  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.751964D-01
-              MO Center= -9.6D-02,  1.6D-01, -1.3D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.233969  1 C  pz                 5     -0.677362  1 C  pz         
-     7      0.638814  1 C  px                37     -0.594054  6 Cl pz         
-    33      0.483200  6 Cl pz                19     -0.413366  3 H  s          
-     3     -0.381324  1 C  px                35     -0.345133  6 Cl px         
-    31      0.283247  6 Cl px                21      0.254853  4 H  s          
-
-
- center of mass
- --------------
- x =   0.39878793 y =   0.33834640 z =   0.74374069
-
- moments of inertia (a.u.)
- ------------------
-         860.697893049438           3.955256628756         -10.409888897411
-           3.955256628756          70.978581958843        -160.697202296343
-         -10.409888897411        -160.697202296343         814.234699976647
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.46   1.99  0.42  1.42  1.18  1.45
-    2 F    9     9.78   1.98  0.42  2.47  1.58  3.33
-    3 H    1     0.64   0.42  0.22
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.72   0.48  0.25
-    6 Cl  17    17.68   2.00  1.96  5.91  1.07  2.94  0.95  2.85
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.968247      0.000000     12.879685
-     1   0 1 0     -1.235486      0.000000     12.986846
-     1   0 0 1     -1.961537      0.000000     24.340633
-
-     2   2 0 0    -19.864017      0.000000     14.244382
-     2   1 1 0     -1.419447      0.000000      1.892602
-     2   1 0 1     -1.204221      0.000000     14.705485
-     2   0 2 0    -45.572628      0.000000    392.457275
-     2   0 1 1     -8.083674      0.000000     84.225906
-     2   0 0 2    -23.115803      0.000000     49.138284
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.165234   1.459519  -0.038902   -0.015832   0.015667  -0.028418
-   2 F       0.609713   5.153942   2.140588    0.001684   0.001653   0.003577
-   3 H       0.765809   2.159750   1.685741    0.010941   0.000842   0.017886
-   4 H       0.779444   1.671258  -1.808878    0.001017  -0.003857   0.001948
-   5 H      -2.180773   1.291269  -0.058176   -0.000415  -0.005207   0.001284
-   6 Cl      0.530541  -2.781060   0.322945    0.002604  -0.009099   0.003722
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
-string: finished bead   6 energy=       -595.637617
- string: running bead                     7
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.15287464    1.31567820   -0.03599203     2.000
-     2    0.94531748    5.05461516    2.66872784     1.720
-     3    0.73688073    2.25055396    1.65655797     1.300
-     4    0.76116935    1.65954520   -1.80667839     1.300
-     5   -2.17908451    1.29007406   -0.06072407     1.300
-     6    0.51896837   -2.62405292    0.33572135     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   170 )     170
-    2 (     28,   449 )     449
-    3 (      4,    35 )      35
-    4 (     11,   164 )     164
-    5 (     16,   160 )     160
-    6 (     28,   467 )     467
- number of -cosmo- surface points =      108
- molecular surface =     89.881 angstrom**2
- molecular volume  =     55.349 angstrom**3
- G(cav/disp)       =      1.309 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     222.4s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     222.4s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.890D+04 #integrals = 1.790D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6445511831  1.82D-03  5.06D-04    218.3
-                 2     -595.6445515703  5.54D-05  2.43D-05    218.3
-                 3     -595.6445516186  6.76D-06  3.39D-06    218.4
-                 4     -595.6445517460  2.77D-06  1.79D-06    218.5
-                 5     -595.6445516635  1.12D-06  5.84D-07    218.6
-                 6     -595.6445516112  1.41D-06  6.26D-07    218.7
-                 7     -595.6445516091  8.16D-07  4.36D-07    218.8
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6445516091
- (electrostatic) solvation energy =       595.6445516091 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.644551609054
-      One-electron energy =  -1004.351073942688
-      Two-electron energy =    320.122020455485
- Nuclear repulsion energy =     82.131222372279
-             COSMO energy =      6.453279505871
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0544
-    2  -25.8367
-    3  -11.2226
-    4  -10.4451
-    5   -7.9086
-    6   -7.9062
-    7   -7.9062
-    8   -1.2635
-    9   -1.0448
-   10   -0.9076
-   11   -0.6034
-   12   -0.5895
-   13   -0.4550
-   14   -0.4215
-   15   -0.4195
-   16   -0.3688
-   17   -0.3663
-   18   -0.3338
-   19    0.1452
-   20    0.3060
-   21    0.3515
-   22    0.4521
-   23    0.7331
-   24    0.8147
-   25    0.8167
-   26    0.8836
-   27    0.9608
-   28    0.9839
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.263527D+00
-              MO Center=  5.0D-01,  2.6D+00,  1.4D+00, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.819890  2 F  s                 10     -0.252046  2 F  s          
-    11      0.230089  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.044812D+00
-              MO Center=  1.9D-01, -9.0D-01,  1.2D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.511761  6 Cl s                 34      0.443397  6 Cl s          
-    26     -0.412066  6 Cl s                  6      0.284702  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.076143D-01
-              MO Center= -4.2D-02,  3.1D-01, -2.8D-02, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.582023  1 C  s                 34     -0.309888  6 Cl s          
-    30     -0.263674  6 Cl s                 26      0.223083  6 Cl s          
-     2      0.194114  1 C  s                  1     -0.189175  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.034279D-01
-              MO Center= -1.9D-01,  6.7D-01, -2.2D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.331533  1 C  px                 7      0.255154  1 C  px         
-    21      0.227174  4 H  s                 23     -0.222477  5 H  s          
-     5     -0.205242  1 C  pz                22      0.170059  4 H  s          
-    24     -0.167420  5 H  s                  9     -0.158794  1 C  pz         
-
- Vector   12  Occ=2.000000D+00  E=-5.894991D-01
-              MO Center=  6.9D-02,  9.3D-01,  3.0D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.319350  1 C  pz                 9      0.279155  1 C  pz         
-    19      0.230204  3 H  s                  3      0.187527  1 C  px         
-     7      0.163357  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.550355D-01
-              MO Center=  2.1D-01, -7.2D-01,  2.0D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.481797  6 Cl py                36      0.418228  6 Cl py         
-    28     -0.228541  6 Cl py                 8     -0.206450  1 C  py         
-     4     -0.176126  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.214775D-01
-              MO Center=  2.8D-01, -1.2D+00,  2.2D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.505600  6 Cl pz                37      0.477806  6 Cl pz         
-    31      0.266385  6 Cl px                35      0.251692  6 Cl px         
-    29     -0.236242  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.194677D-01
-              MO Center=  2.6D-01, -1.3D+00,  1.6D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.510094  6 Cl px                35      0.482682  6 Cl px         
-    33     -0.271411  6 Cl pz                37     -0.256856  6 Cl pz         
-    27     -0.238189  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.688370D-01
-              MO Center=  5.0D-01,  2.7D+00,  1.4D+00, r^2= 4.5D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.567884  2 F  px                12      0.453512  2 F  px         
-    18     -0.292518  2 F  pz                14     -0.234097  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.662888D-01
-              MO Center=  5.0D-01,  2.6D+00,  1.4D+00, r^2= 6.5D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.504925  2 F  pz                14      0.399769  2 F  pz         
-    16      0.286556  2 F  px                17     -0.253440  2 F  py         
-    12      0.227753  2 F  px                13     -0.210583  2 F  py         
-    20      0.154942  3 H  s          
-
- Vector   18  Occ=2.000000D+00  E=-3.337795D-01
-              MO Center=  4.2D-01,  2.1D+00,  1.2D+00, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.508125  2 F  py                13      0.410687  2 F  py         
-     6      0.294335  1 C  s                 18      0.238630  2 F  pz         
-     9      0.230856  1 C  pz                20     -0.202239  3 H  s          
-    14      0.191823  2 F  pz                36     -0.176218  6 Cl py         
-     5      0.154895  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.451677D-01
-              MO Center=  1.6D-02,  1.4D-01,  3.7D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.828006  1 C  py                36      0.591976  6 Cl py         
-     6     -0.486949  1 C  s                  4      0.387541  1 C  py         
-    34      0.292979  6 Cl s                 32      0.282412  6 Cl py         
-    30      0.153286  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.059895D-01
-              MO Center= -3.7D-01,  7.8D-01, -4.5D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.031834  1 C  s                 24     -1.363151  5 H  s          
-    22     -1.334741  4 H  s                  9     -0.548837  1 C  pz         
-     7     -0.368796  1 C  px                20     -0.283056  3 H  s          
-     8      0.198068  1 C  py         
-
- Vector   21  Occ=0.000000D+00  E= 3.515253D-01
-              MO Center= -3.5D-01,  7.7D-01, -5.0D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.562183  4 H  s                 24     -1.525028  5 H  s          
-     7     -1.255431  1 C  px                 9      0.759403  1 C  pz         
-     3     -0.249035  1 C  px                 8     -0.162307  1 C  py         
-     5      0.150568  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 4.521138D-01
-              MO Center=  3.9D-01,  1.1D+00,  8.5D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.122460  3 H  s                  9     -1.120057  1 C  pz         
-     6     -0.861702  1 C  s                  7     -0.606530  1 C  px         
-     8     -0.480401  1 C  py                15     -0.367383  2 F  s          
-    24     -0.364397  5 H  s                 22     -0.360691  4 H  s          
-    17      0.332495  2 F  py                 5     -0.202739  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.330920D-01
-              MO Center=  3.3D-01, -1.7D+00,  2.0D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.707043  6 Cl s                 34     -1.658870  6 Cl s          
-    32     -0.475254  6 Cl py                26     -0.390582  6 Cl s          
-    36      0.343026  6 Cl py                 8     -0.169191  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.146953D-01
-              MO Center=  2.3D-01, -1.1D+00,  1.8D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.078099  6 Cl pz                37     -0.980061  6 Cl pz         
-    31      0.352743  6 Cl px                 9     -0.327033  1 C  pz         
-    35     -0.319436  6 Cl px                29     -0.312632  6 Cl pz         
-    19      0.232328  3 H  s                  5      0.224808  1 C  pz         
-    36     -0.185380  6 Cl py                32      0.178400  6 Cl py         
-
- Vector   25  Occ=0.000000D+00  E= 8.167433D-01
-              MO Center=  2.4D-01, -1.1D+00,  1.6D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.068024  6 Cl px                35     -0.968482  6 Cl px         
-     7     -0.382540  1 C  px                33     -0.369887  6 Cl pz         
-    37      0.335021  6 Cl pz                27     -0.309718  6 Cl px         
-    23     -0.233512  5 H  s                  3      0.216350  1 C  px         
-    21      0.194120  4 H  s                 32      0.162602  6 Cl py         
-
- Vector   26  Occ=0.000000D+00  E= 8.836178D-01
-              MO Center=  1.3D-01, -6.6D-01,  7.7D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.410771  6 Cl py                34      1.090453  6 Cl s          
-    32     -1.018997  6 Cl py                 8      0.877708  1 C  py         
-    30     -0.780966  6 Cl s                  4     -0.311122  1 C  py         
-    28      0.281600  6 Cl py                21     -0.246976  4 H  s          
-    23     -0.242479  5 H  s                 35     -0.242828  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.607568D-01
-              MO Center=  6.7D-02,  3.6D-01,  1.6D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.276212  1 C  px                 9     -0.736265  1 C  pz         
-     3     -0.641091  1 C  px                35     -0.567595  6 Cl px         
-    23      0.461540  5 H  s                 21     -0.449544  4 H  s          
-    31      0.412951  6 Cl px                 5      0.367998  1 C  pz         
-    37      0.334152  6 Cl pz                33     -0.244685  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.839484D-01
-              MO Center= -1.2D-01,  2.5D-01, -1.7D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.243334  1 C  pz                 5     -0.701686  1 C  pz         
-     7      0.693615  1 C  px                37     -0.567915  6 Cl pz         
-     3     -0.415389  1 C  px                33      0.407706  6 Cl pz         
-    19     -0.391674  3 H  s                 35     -0.341000  6 Cl px         
-    21      0.300971  4 H  s                 23      0.289635  5 H  s          
-
-
- center of mass
- --------------
- x =   0.48682468 y =   0.36669408 z =   0.89572837
-
- moments of inertia (a.u.)
- ------------------
-         837.200177049509         -28.539596559092         -23.981043254997
-         -28.539596559092         106.213255781396        -202.898884715922
-         -23.981043254997        -202.898884715922         763.470981232980
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.59   1.99  0.39  1.46  1.22  1.53
-    2 F    9     9.81   1.98  0.42  2.47  1.58  3.36
-    3 H    1     0.63   0.39  0.23
-    4 H    1     0.73   0.48  0.26
-    5 H    1     0.73   0.48  0.26
-    6 Cl  17    17.51   2.00  1.96  5.91  1.09  2.95  0.92  2.68
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.163991      0.000000     15.732037
-     1   0 1 0     -1.970380      0.000000     13.976879
-     1   0 0 1     -2.416612      0.000000     29.299017
-
-     2   2 0 0    -20.275890      0.000000     18.632210
-     2   1 1 0     -3.167741      0.000000     18.756938
-     2   1 0 1     -2.282313      0.000000     25.677879
-     2   0 2 0    -44.034990      0.000000    366.867752
-     2   0 1 1    -10.627222      0.000000    106.795816
-     2   0 0 2    -25.440173      0.000000     72.034756
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.152875   1.315678  -0.035992   -0.014041   0.014108  -0.023371
-   2 F       0.945317   5.054615   2.668728   -0.001063   0.004966  -0.001449
-   3 H       0.736881   2.250554   1.656558    0.010741  -0.004766   0.016306
-   4 H       0.761169   1.659545  -1.806678    0.001867   0.000214   0.003141
-   5 H      -2.179085   1.290074  -0.060724    0.000208  -0.001097   0.003045
-   6 Cl      0.518968  -2.624053   0.335721    0.002287  -0.013426   0.002327
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.39   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
-string: finished bead   7 energy=       -595.644552
- string: running bead                     8
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.14197170    1.25349546   -0.02317537     2.000
-     2    1.36086359    4.83706725    3.29821391     1.720
-     3    0.71824603    2.27545774    1.63231421     1.300
-     4    0.74333617    1.65295603   -1.80483671     1.300
-     5   -2.17245599    1.28951281   -0.07011383     1.300
-     6    0.53277531   -2.49017959    0.37780686     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   177 )     177
-    2 (     29,   475 )     475
-    3 (      4,    14 )      14
-    4 (     11,   167 )     167
-    5 (     16,   160 )     160
-    6 (     28,   464 )     464
- number of -cosmo- surface points =      109
- molecular surface =     91.096 angstrom**2
- molecular volume  =     56.153 angstrom**3
- G(cav/disp)       =      1.315 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     223.6s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     223.6s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.858D+04 #integrals = 1.790D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6506854251  3.12D-03  1.04D-03    219.4
-                 2     -595.6506867378  7.03D-05  3.87D-05    219.5
-                 3     -595.6506870358  8.49D-06  3.77D-06    219.5
-                 4     -595.6506870926  8.68D-07  4.45D-07    219.6
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6506870926
- (electrostatic) solvation energy =       595.6506870926 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.650687092635
-      One-electron energy =  -1005.371688847931
-      Two-electron energy =    320.561103985631
- Nuclear repulsion energy =     82.693695950795
-             COSMO energy =      6.466201818870
-
-        Time for solution =      0.3s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0681
-    2  -25.8263
-    3  -11.2156
-    4  -10.4599
-    5   -7.9236
-    6   -7.9207
-    7   -7.9206
-    8   -1.2521
-    9   -1.0668
-   10   -0.9042
-   11   -0.5989
-   12   -0.5861
-   13   -0.4727
-   14   -0.4298
-   15   -0.4279
-   16   -0.3598
-   17   -0.3591
-   18   -0.3324
-   19    0.1588
-   20    0.3089
-   21    0.3488
-   22    0.4729
-   23    0.7316
-   24    0.8111
-   25    0.8126
-   26    0.8705
-   27    0.9598
-   28    0.9851
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.252109D+00
-              MO Center=  7.2D-01,  2.5D+00,  1.7D+00, r^2= 3.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.821458  2 F  s                 10     -0.252438  2 F  s          
-    11      0.230280  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.066801D+00
-              MO Center=  1.9D-01, -8.3D-01,  1.4D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.513084  6 Cl s                 34      0.427957  6 Cl s          
-    26     -0.410390  6 Cl s                  6      0.295675  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.042335D-01
-              MO Center= -3.4D-02,  2.9D-01, -1.6D-02, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.592629  1 C  s                 34     -0.318991  6 Cl s          
-    30     -0.271022  6 Cl s                 26      0.226709  6 Cl s          
-     1     -0.187826  1 C  s                  2      0.186569  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-5.989026D-01
-              MO Center= -1.8D-01,  6.0D-01, -2.0D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.327400  1 C  px                 7      0.260520  1 C  px         
-    21      0.219557  4 H  s                 23     -0.218589  5 H  s          
-     5     -0.196219  1 C  pz                22      0.166435  4 H  s          
-    24     -0.166347  5 H  s                  9     -0.156441  1 C  pz         
-
- Vector   12  Occ=2.000000D+00  E=-5.861069D-01
-              MO Center=  8.1D-02,  8.1D-01,  2.9D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.318289  1 C  pz                 9      0.285780  1 C  pz         
-    19      0.226792  3 H  s                  3      0.179158  1 C  px         
-     7      0.160452  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.727211D-01
-              MO Center=  2.0D-01, -7.3D-01,  1.7D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.485362  6 Cl py                36      0.394919  6 Cl py         
-    28     -0.229366  6 Cl py                 8     -0.222909  1 C  py         
-     4     -0.206016  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.298015D-01
-              MO Center=  2.9D-01, -1.1D+00,  2.6D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.502590  6 Cl pz                37      0.465655  6 Cl pz         
-    31      0.269606  6 Cl px                35      0.249652  6 Cl px         
-    29     -0.233644  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.278541D-01
-              MO Center=  2.5D-01, -1.2D+00,  1.7D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.507609  6 Cl px                35      0.471374  6 Cl px         
-    33     -0.278721  6 Cl pz                37     -0.258850  6 Cl pz         
-    27     -0.235864  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.597876D-01
-              MO Center=  7.2D-01,  2.6D+00,  1.7D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.572848  2 F  px                12      0.456336  2 F  px         
-    18     -0.288872  2 F  pz                14     -0.230501  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.591140D-01
-              MO Center=  7.2D-01,  2.5D+00,  1.7D+00, r^2= 4.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.455962  2 F  pz                17     -0.369723  2 F  py         
-    14      0.360468  2 F  pz                13     -0.298459  2 F  py         
-    16      0.258942  2 F  px                12      0.205101  2 F  px         
-
- Vector   18  Occ=2.000000D+00  E=-3.324438D-01
-              MO Center=  6.1D-01,  2.2D+00,  1.5D+00, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.457914  2 F  py                13      0.374026  2 F  py         
-     6      0.316907  1 C  s                 18      0.314911  2 F  pz         
-    20     -0.270806  3 H  s                 14      0.257565  2 F  pz         
-     9      0.237454  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.588327D-01
-              MO Center=  4.2D-02, -1.0D-03,  5.3D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.865525  1 C  py                36      0.702267  6 Cl py         
-     6     -0.667930  1 C  s                 34      0.397967  6 Cl s          
-     4      0.359706  1 C  py                32      0.298385  6 Cl py         
-    30      0.152947  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.089379D-01
-              MO Center= -3.8D-01,  7.7D-01, -4.6D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.980418  1 C  s                 24     -1.378015  5 H  s          
-    22     -1.347083  4 H  s                  9     -0.608007  1 C  pz         
-     7     -0.411876  1 C  px                 8      0.253449  1 C  py         
-    20     -0.208364  3 H  s                 30      0.166215  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.487820D-01
-              MO Center= -3.5D-01,  7.7D-01, -4.9D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.542635  4 H  s                 24     -1.508126  5 H  s          
-     7     -1.246787  1 C  px                 9      0.755004  1 C  pz         
-     3     -0.245375  1 C  px                 8     -0.160551  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.729158D-01
-              MO Center=  3.6D-01,  1.1D+00,  8.2D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.091202  3 H  s                  9     -1.084305  1 C  pz         
-     6     -0.908596  1 C  s                  7     -0.581626  1 C  px         
-     8     -0.526177  1 C  py                15     -0.354155  2 F  s          
-    24     -0.308670  5 H  s                 22     -0.304276  4 H  s          
-    17      0.299792  2 F  py                 5     -0.205753  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.316003D-01
-              MO Center=  3.5D-01, -1.7D+00,  2.4D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.699251  6 Cl s                 34     -1.692568  6 Cl s          
-    32     -0.499307  6 Cl py                26     -0.383248  6 Cl s          
-    36      0.324173  6 Cl py                 8     -0.228692  1 C  py         
-    28      0.150791  6 Cl py         
-
- Vector   24  Occ=0.000000D+00  E= 8.111056D-01
-              MO Center=  2.6D-01, -1.1D+00,  2.2D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.073352  6 Cl pz                37     -0.986644  6 Cl pz         
-    31      0.392722  6 Cl px                35     -0.357692  6 Cl px         
-    29     -0.310084  6 Cl pz                36     -0.249987  6 Cl py         
-     9     -0.238635  1 C  pz                32      0.231719  6 Cl py         
-    19      0.221016  3 H  s                  5      0.188148  1 C  pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.126454D-01
-              MO Center=  2.5D-01, -1.1D+00,  1.8D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.067773  6 Cl px                35     -0.978874  6 Cl px         
-    33     -0.421758  6 Cl pz                37      0.386873  6 Cl pz         
-    27     -0.308523  6 Cl px                 7     -0.294845  1 C  px         
-    23     -0.213247  5 H  s                  3      0.185108  1 C  px         
-    21      0.185331  4 H  s                 32      0.164154  6 Cl py         
-
- Vector   26  Occ=0.000000D+00  E= 8.704845D-01
-              MO Center=  1.5D-01, -7.2D-01,  1.1D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.491310  6 Cl py                34      1.259113  6 Cl s          
-    32     -1.005648  6 Cl py                 8      0.973015  1 C  py         
-    30     -0.848730  6 Cl s                  4     -0.318942  1 C  py         
-    35     -0.305383  6 Cl px                 6     -0.303171  1 C  s          
-    28      0.278231  6 Cl py                31      0.219428  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.598224D-01
-              MO Center=  6.0D-02,  3.9D-01,  1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.272785  1 C  px                 9     -0.743221  1 C  pz         
-     3     -0.649837  1 C  px                35     -0.555458  6 Cl px         
-    23      0.471911  5 H  s                 21     -0.463242  4 H  s          
-     5      0.378317  1 C  pz                31      0.367640  6 Cl px         
-    37      0.329235  6 Cl pz                33     -0.219320  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.850586D-01
-              MO Center= -1.3D-01,  3.2D-01, -1.7D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.277789  1 C  pz                 7      0.726760  1 C  px         
-     5     -0.715034  1 C  pz                37     -0.546456  6 Cl pz         
-     3     -0.425226  1 C  px                19     -0.390821  3 H  s          
-    33      0.353943  6 Cl pz                21      0.323468  4 H  s          
-    35     -0.320581  6 Cl px                23      0.315638  5 H  s          
-
-
- center of mass
- --------------
- x =   0.60971492 y =   0.36408552 z =   1.09217028
-
- moments of inertia (a.u.)
- ------------------
-         816.053894056400         -61.276706118822         -46.392215771854
-         -61.276706118822         160.882741073689        -243.058741962275
-         -46.392215771854        -243.058741962275         706.246488138092
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.68   1.99  0.37  1.49  1.24  1.59
-    2 F    9     9.81   1.98  0.42  2.47  1.57  3.36
-    3 H    1     0.65   0.40  0.25
-    4 H    1     0.74   0.47  0.26
-    5 H    1     0.74   0.47  0.26
-    6 Cl  17    17.39   2.00  1.96  5.91  1.10  2.96  0.91  2.56
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.488187      0.000000     19.742249
-     1   0 1 0     -2.299006      0.000000     13.939451
-     1   0 0 1     -3.000357      0.000000     35.724953
-
-     2   2 0 0    -21.071632      0.000000     27.401916
-     2   1 1 0     -4.922238      0.000000     35.683158
-     2   1 0 1     -4.006994      0.000000     43.820501
-     2   0 2 0    -41.786581      0.000000    334.992201
-     2   0 1 1    -13.014143      0.000000    128.055657
-     2   0 0 2    -28.753737      0.000000    106.260505
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.141972   1.253495  -0.023175   -0.008203   0.003581  -0.014566
-   2 F       1.360864   4.837067   3.298214   -0.000417   0.007671   0.000752
-   3 H       0.718246   2.275458   1.632314    0.006993  -0.003409   0.010136
-   4 H       0.743336   1.652956  -1.804837    0.001899   0.001319   0.001392
-   5 H      -2.172456   1.289513  -0.070114   -0.000808   0.000168   0.002342
-   6 Cl      0.532775  -2.490180   0.377807    0.000537  -0.009330  -0.000056
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.40   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
-string: finished bead   8 energy=       -595.650687
- string: running bead                     9
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.14024321    1.25080879   -0.02006153     2.000
-     2    1.79506298    4.56995098    3.95717820     1.720
-     3    0.69784404    2.27798913    1.60435372     1.300
-     4    0.72685864    1.65061393   -1.80990487     1.300
-     5   -2.16917443    1.29371512   -0.08827111     1.300
-     6    0.58023193   -2.37542032    0.46502440     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   196 )     196
-    2 (     29,   494 )     494
-    3 (      0,     0 )       0
-    4 (     11,   169 )     169
-    5 (     16,   161 )     161
-    6 (     28,   460 )     460
- number of -cosmo- surface points =      106
- molecular surface =     92.997 angstrom**2
- molecular volume  =     57.397 angstrom**3
- G(cav/disp)       =      1.325 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     224.4s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     224.4s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 109 long, buffer is 106
-rtdb_seq_get: "cosmo:qrawe" is 109 long, buffer is 106
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.817D+04 #integrals = 1.767D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6520270938  4.28D-03  1.73D-03    220.2
-                 2     -595.6520287923  7.70D-05  4.00D-05    220.3
-                 3     -595.6520293214  6.25D-06  3.45D-06    220.4
-                 4     -595.6520293941  6.36D-07  2.90D-07    220.4
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6520293941
- (electrostatic) solvation energy =       595.6520293941 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.652029394132
-      One-electron energy =  -1004.788635583193
-      Two-electron energy =    320.229142908978
- Nuclear repulsion energy =     82.461213461617
-             COSMO energy =      6.446249818466
-
-        Time for solution =      0.3s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0756
-    2  -25.8133
-    3  -11.2195
-    4  -10.4683
-    5   -7.9320
-    6   -7.9287
-    7   -7.9287
-    8   -1.2381
-    9   -1.0816
-   10   -0.9079
-   11   -0.6022
-   12   -0.5933
-   13   -0.4842
-   14   -0.4333
-   15   -0.4326
-   16   -0.3483
-   17   -0.3482
-   18   -0.3293
-   19    0.1646
-   20    0.3091
-   21    0.3450
-   22    0.4567
-   23    0.7302
-   24    0.8092
-   25    0.8096
-   26    0.8643
-   27    0.9546
-   28    0.9783
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.238100D+00
-              MO Center=  9.5D-01,  2.4D+00,  2.1D+00, r^2= 3.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.826407  2 F  s                 10     -0.253087  2 F  s          
-    11      0.230049  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.081644D+00
-              MO Center=  2.0D-01, -7.5D-01,  1.7D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.509324  6 Cl s                 34      0.412729  6 Cl s          
-    26     -0.405562  6 Cl s                  6      0.310928  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.079047D-01
-              MO Center= -1.8D-02,  2.7D-01,  5.0D-03, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.590981  1 C  s                 34     -0.331245  6 Cl s          
-    30     -0.283489  6 Cl s                 26      0.235325  6 Cl s          
-     1     -0.185754  1 C  s                  2      0.183128  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.021849D-01
-              MO Center= -1.7D-01,  5.8D-01, -1.9D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.323524  1 C  px                 7      0.261819  1 C  px         
-    21      0.217860  4 H  s                 23     -0.213678  5 H  s          
-     5     -0.199899  1 C  pz                 9     -0.162636  1 C  pz         
-    22      0.161567  4 H  s                 24     -0.159212  5 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-5.933044D-01
-              MO Center=  5.9D-02,  7.2D-01,  2.4D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.319337  1 C  pz                 9      0.285120  1 C  pz         
-    19      0.229929  3 H  s                  3      0.185440  1 C  px         
-     7      0.164857  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.842363D-01
-              MO Center=  2.0D-01, -7.0D-01,  1.9D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.481077  6 Cl py                36      0.373183  6 Cl py         
-     8     -0.237211  1 C  py                28     -0.226752  6 Cl py         
-     4     -0.225496  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.332913D-01
-              MO Center=  3.1D-01, -1.0D+00,  2.9D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.516225  6 Cl pz                37      0.473846  6 Cl pz         
-    29     -0.239242  6 Cl pz                31      0.239299  6 Cl px         
-    35      0.219571  6 Cl px         
-
- Vector   15  Occ=2.000000D+00  E=-4.325794D-01
-              MO Center=  2.7D-01, -1.1D+00,  2.1D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.519900  6 Cl px                35      0.477954  6 Cl px         
-    33     -0.254156  6 Cl pz                27     -0.240914  6 Cl px         
-    37     -0.233721  6 Cl pz         
-
- Vector   16  Occ=2.000000D+00  E=-3.483214D-01
-              MO Center=  9.5D-01,  2.4D+00,  2.1D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.595983  2 F  px                12      0.473497  2 F  px         
-    18     -0.242276  2 F  pz                14     -0.192745  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.482315D-01
-              MO Center=  9.5D-01,  2.4D+00,  2.1D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.482348  2 F  py                18     -0.404421  2 F  pz         
-    13      0.384051  2 F  py                14     -0.320534  2 F  pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.292597D-01
-              MO Center=  8.6D-01,  2.2D+00,  1.9D+00, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.401132  2 F  pz                17      0.385852  2 F  py         
-    14      0.327280  2 F  pz                13      0.314203  2 F  py         
-    20     -0.313927  3 H  s                  6      0.305294  1 C  s          
-     9      0.212730  1 C  pz                16      0.185601  2 F  px         
-    12      0.151519  2 F  px         
-
- Vector   19  Occ=0.000000D+00  E= 1.645986D-01
-              MO Center=  6.3D-02, -4.9D-02,  7.6D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.877732  1 C  py                 6     -0.782495  1 C  s          
-    36      0.759724  6 Cl py                34      0.462318  6 Cl s          
-     4      0.344334  1 C  py                32      0.304194  6 Cl py         
-     7     -0.154464  1 C  px         
-
- Vector   20  Occ=0.000000D+00  E= 3.090650D-01
-              MO Center= -3.8D-01,  7.7D-01, -4.7D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.967234  1 C  s                 24     -1.381796  5 H  s          
-    22     -1.350933  4 H  s                  9     -0.626498  1 C  pz         
-     7     -0.424190  1 C  px                 8      0.270528  1 C  py         
-    20     -0.195914  3 H  s                 30      0.175814  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.450246D-01
-              MO Center= -3.5D-01,  7.6D-01, -4.9D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.535402  4 H  s                 24     -1.502418  5 H  s          
-     7     -1.243182  1 C  px                 9      0.750738  1 C  pz         
-     3     -0.243835  1 C  px                 8     -0.157996  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.567421D-01
-              MO Center=  3.5D-01,  1.2D+00,  8.0D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.022540  3 H  s                  9     -1.073560  1 C  pz         
-     6     -0.882966  1 C  s                  7     -0.573115  1 C  px         
-     8     -0.516888  1 C  py                22     -0.317654  4 H  s          
-    24     -0.317176  5 H  s                 15     -0.264085  2 F  s          
-     5     -0.213077  1 C  pz                17      0.206379  2 F  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.301667D-01
-              MO Center=  3.8D-01, -1.6D+00,  2.9D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34     -1.715166  6 Cl s                 30      1.697471  6 Cl s          
-    32     -0.504206  6 Cl py                26     -0.379967  6 Cl s          
-    36      0.306793  6 Cl py                 8     -0.256027  1 C  py         
-    28      0.152577  6 Cl py         
-
- Vector   24  Occ=0.000000D+00  E= 8.092031D-01
-              MO Center=  2.7D-01, -1.1D+00,  2.5D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.132697  6 Cl pz                37     -1.045984  6 Cl pz         
-    29     -0.326594  6 Cl pz                36     -0.250097  6 Cl py         
-     9     -0.240702  1 C  pz                32      0.235224  6 Cl py         
-    19      0.203271  3 H  s                 31      0.188908  6 Cl px         
-     5      0.180397  1 C  pz                35     -0.171328  6 Cl px         
-
- Vector   25  Occ=0.000000D+00  E= 8.095595D-01
-              MO Center=  2.8D-01, -1.0D+00,  2.2D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.123106  6 Cl px                35     -1.034455  6 Cl px         
-    27     -0.323928  6 Cl px                 7     -0.274016  1 C  px         
-    33     -0.225707  6 Cl pz                23     -0.217017  5 H  s          
-    32      0.215561  6 Cl py                36     -0.213777  6 Cl py         
-    37      0.207952  6 Cl pz                 3      0.183389  1 C  px         
-
- Vector   26  Occ=0.000000D+00  E= 8.642702D-01
-              MO Center=  1.9D-01, -7.3D-01,  1.6D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.524305  6 Cl py                34      1.333867  6 Cl s          
-     8      0.996488  1 C  py                32     -1.000742  6 Cl py         
-    30     -0.873013  6 Cl s                  6     -0.348476  1 C  s          
-    35     -0.346682  6 Cl px                 4     -0.308927  1 C  py         
-    28      0.277511  6 Cl py                37     -0.261689  6 Cl pz         
-
- Vector   27  Occ=0.000000D+00  E= 9.545931D-01
-              MO Center=  6.0D-02,  4.1D-01,  1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.270738  1 C  px                 9     -0.744947  1 C  pz         
-     3     -0.652653  1 C  px                35     -0.557175  6 Cl px         
-    23      0.472758  5 H  s                 21     -0.467346  4 H  s          
-     5      0.381061  1 C  pz                31      0.352121  6 Cl px         
-    37      0.329488  6 Cl pz                33     -0.208844  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.782953D-01
-              MO Center= -1.2D-01,  3.4D-01, -1.5D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.321647  1 C  pz                 7      0.747608  1 C  px         
-     5     -0.714068  1 C  pz                37     -0.538761  6 Cl pz         
-    19     -0.427429  3 H  s                  3     -0.416308  1 C  px         
-    33      0.327856  6 Cl pz                21      0.317122  4 H  s          
-    23      0.310905  5 H  s                 35     -0.305783  6 Cl px         
-
-
- center of mass
- --------------
- x =   0.75314692 y =   0.34829215 z =   1.31763455
-
- moments of inertia (a.u.)
- ------------------
-         805.346804560809         -87.433836514513         -75.953051953424
-         -87.433836514513         231.050301542041        -273.536489834718
-         -75.953051953424        -273.536489834718         654.013157566338
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.70   1.99  0.37  1.51  1.24  1.60
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.38
-    3 H    1     0.68   0.42  0.27
-    4 H    1     0.73   0.47  0.25
-    5 H    1     0.73   0.47  0.26
-    6 Cl  17    17.32   2.00  1.96  5.91  1.10  2.97  0.90  2.48
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.911257      0.000000     24.433579
-     1   0 1 0     -2.421308      0.000000     13.474584
-     1   0 0 1     -3.713568      0.000000     43.105827
-
-     2   2 0 0    -22.232044      0.000000     40.562271
-     2   1 1 0     -6.557779      0.000000     49.329784
-     2   1 0 1     -6.399592      0.000000     68.529831
-     2   0 2 0    -39.671230      0.000000    302.859232
-     2   0 1 1    -15.280986      0.000000    144.380800
-     2   0 0 2    -33.110452      0.000000    150.469457
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.140243   1.250809  -0.020062   -0.005102  -0.002699  -0.010953
-   2 F       1.795063   4.569951   3.957178    0.002486   0.008304   0.006523
-   3 H       0.697844   2.277989   1.604354    0.003166  -0.001059   0.004373
-   4 H       0.726859   1.650614  -1.809905    0.000501   0.000249   0.000595
-   5 H      -2.169174   1.293715  -0.088271   -0.000533  -0.000140   0.000767
-   6 Cl      0.580232  -2.375420   0.465024   -0.000519  -0.004654  -0.001305
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
-string: finished bead   9 energy=       -595.652029
- string: gmax,grms,xrms,xmax=   4.8269119744208999E-002   1.2407013681627794E-002   2.6516935012235229E-003   4.1880620996035164E-002
-@zts     4   0.002652   0.041881   -595.7626426   -595.6376168   -595.6466434   -595.6376168   -595.6808191    225.3
- string: Path Energy #                    4
- string:                     1  -595.76264263441408     
- string:                     2  -595.75710679728775     
- string:                     3  -595.73018442923797     
- string:                     4  -595.68183201765760     
- string:                     5  -595.64489688182812     
- string:                     6  -595.63761681021253     
- string:                     7  -595.64455160905368     
- string:                     8  -595.65068709263494     
- string:                     9  -595.65202939413234     
- string:                    10  -595.64664337884915     
- string: iteration #                    5
- string: Damped Verlet step, stepsize=  0.10000000000000001     
- string: running bead                     2
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.24555359    2.30012016    0.02173629     2.000
-     2   -0.41746088    4.95256102    0.37695518     1.720
-     3    0.80744252    1.78559965    1.67979705     1.300
-     4    0.77054198    1.73968826   -1.68240354     1.300
-     5   -2.07082857    1.34356383   -0.00831416     1.300
-     6    0.57846226   -3.42083495    0.28959660     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   169 )     169
-    2 (     23,   358 )     358
-    3 (     10,   134 )     134
-    4 (     10,   143 )     143
-    5 (     14,   135 )     135
-    6 (     28,   507 )     507
- number of -cosmo- surface points =      105
- molecular surface =     89.576 angstrom**2
- molecular volume  =     55.283 angstrom**3
- G(cav/disp)       =      1.308 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     225.3s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     225.3s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 105
-rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 105
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.819D+04 #integrals = 1.684D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7570980682  1.11D-03  2.88D-04    221.1
-                 2     -595.7570976434  1.13D-05  5.42D-06    221.1
-                 3     -595.7570977103  2.33D-06  7.74D-07    221.2
-                 4     -595.7570976530  9.39D-07  2.46D-07    221.3
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7570976530
- (electrostatic) solvation energy =       595.7570976530 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.757097652960
-      One-electron energy =  -1003.258633095202
-      Two-electron energy =    319.055932810558
- Nuclear repulsion energy =     81.904367279647
-             COSMO energy =      6.541235352037
-
-        Time for solution =      0.3s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9722
-    2  -26.1100
-    3  -11.2226
-    4  -10.3611
-    5   -7.8240
-    6   -7.8240
-    7   -7.8239
-    8   -1.5393
-    9   -0.9466
-   10   -0.9228
-   11   -0.6637
-   12   -0.6540
-   13   -0.6231
-   14   -0.5016
-   15   -0.5007
-   16   -0.3625
-   17   -0.3623
-   18   -0.3589
-   19    0.3032
-   20    0.3413
-   21    0.3645
-   22    0.3893
-   23    0.7442
-   24    0.8692
-   25    0.8728
-   26    0.8829
-   27    0.9601
-   28    0.9637
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    9  Occ=2.000000D+00  E=-9.466354D-01
-              MO Center=  2.0D-01, -1.1D+00,  1.2D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.487258  6 Cl s                 30      0.482599  6 Cl s          
-    26     -0.403912  6 Cl s                  6      0.268286  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.228143D-01
-              MO Center= -2.2D-02,  5.5D-01,  6.7D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.503734  1 C  s                 34     -0.287168  6 Cl s          
-    30     -0.272004  6 Cl s                 15     -0.249567  2 F  s          
-    26      0.230577  6 Cl s                  2      0.185073  1 C  s          
-     1     -0.174563  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.637316D-01
-              MO Center= -1.7D-01,  2.0D+00,  1.2D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.335347  2 F  pz                14      0.311955  2 F  pz         
-     5      0.224250  1 C  pz                16      0.218299  2 F  px         
-     9      0.208731  1 C  pz                12      0.202238  2 F  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.540161D-01
-              MO Center= -2.1D-01,  2.0D+00,  6.7D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.372279  2 F  px                12      0.345471  2 F  px         
-     7      0.221599  1 C  px                18     -0.219844  2 F  pz         
-     3      0.212167  1 C  px                14     -0.204017  2 F  pz         
-
- Vector   13  Occ=2.000000D+00  E=-6.230640D-01
-              MO Center= -1.7D-01,  2.1D+00,  1.7D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.459113  2 F  py                13      0.387142  2 F  py         
-     4     -0.266764  1 C  py                18      0.180025  2 F  pz         
-    14      0.157844  2 F  pz         
-
- Vector   14  Occ=2.000000D+00  E=-5.016275D-01
-              MO Center= -2.5D-01,  1.6D+00, -6.6D-02, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.374457  2 F  px                12      0.313151  2 F  px         
-     3     -0.274441  1 C  px                24      0.230302  5 H  s          
-    22     -0.216481  4 H  s                 23      0.208561  5 H  s          
-    21     -0.195409  4 H  s                 18     -0.188729  2 F  pz         
-    14     -0.157710  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-5.006954D-01
-              MO Center= -3.8D-02,  1.7D+00,  2.4D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.374526  2 F  pz                14      0.314140  2 F  pz         
-     5     -0.273588  1 C  pz                19     -0.235945  3 H  s          
-    20     -0.225902  3 H  s                 16      0.204543  2 F  px         
-    12      0.171354  2 F  px                 9     -0.159065  1 C  pz         
-
- Vector   16  Occ=2.000000D+00  E=-3.625262D-01
-              MO Center=  3.0D-01, -1.8D+00,  1.5D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.580108  6 Cl pz                33      0.548896  6 Cl pz         
-    29     -0.262761  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.623432D-01
-              MO Center=  3.0D-01, -1.8D+00,  1.5D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.581175  6 Cl px                31      0.550282  6 Cl px         
-    27     -0.263383  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.589152D-01
-              MO Center=  3.0D-01, -1.8D+00,  1.5D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.575254  6 Cl py                32      0.552500  6 Cl py         
-    28     -0.263588  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 3.031800D-01
-              MO Center= -3.7D-02,  9.8D-01,  1.1D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.848298  1 C  s                 20     -1.182824  3 H  s          
-    22     -0.943381  4 H  s                 24     -0.940020  5 H  s          
-     8     -0.891407  1 C  py                15      0.267504  2 F  s          
-     4     -0.207819  1 C  py                 7      0.179508  1 C  px         
-
- Vector   20  Occ=0.000000D+00  E= 3.412903D-01
-              MO Center= -2.1D-01,  1.0D+00, -2.5D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.042997  1 C  s                 22     -1.005997  4 H  s          
-    24     -0.916496  5 H  s                  9     -0.837095  1 C  pz         
-    20      0.808959  3 H  s                  7     -0.491794  1 C  px         
-    15     -0.391822  2 F  s                  8      0.329010  1 C  py         
-    17      0.329046  2 F  py                 5     -0.186878  1 C  pz         
-
- Vector   21  Occ=0.000000D+00  E= 3.644969D-01
-              MO Center= -3.6D-01,  8.3D-01, -3.7D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.493516  5 H  s                 22      1.412515  4 H  s          
-     7     -1.187130  1 C  px                 9      0.637015  1 C  pz         
-     3     -0.286432  1 C  px                 8     -0.166363  1 C  py         
-    16      0.160708  2 F  px                 5      0.154897  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.892592D-01
-              MO Center=  2.1D-01,  1.1D+00,  5.6D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.505602  3 H  s                  9     -0.936002  1 C  pz         
-     6     -0.869615  1 C  s                  8     -0.653724  1 C  py         
-    15      0.552832  2 F  s                  7     -0.424112  1 C  px         
-    17     -0.424018  2 F  py                22     -0.425587  4 H  s          
-    24     -0.358946  5 H  s                  5     -0.204738  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.441704D-01
-              MO Center=  2.9D-01, -1.7D+00,  1.4D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.745903  6 Cl s                 34     -1.610452  6 Cl s          
-    26     -0.416713  6 Cl s                  6     -0.397450  1 C  s          
-     4     -0.256499  1 C  py                32     -0.199021  6 Cl py         
-    20      0.187752  3 H  s                 36      0.178505  6 Cl py         
-
- Vector   24  Occ=0.000000D+00  E= 8.692476D-01
-              MO Center=  2.5D-01, -1.5D+00,  1.6D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.850237  6 Cl pz                31      0.797020  6 Cl px         
-    37      0.786228  6 Cl pz                35     -0.737487  6 Cl px         
-     9      0.360216  1 C  pz                 7     -0.333005  1 C  px         
-    21      0.246922  4 H  s                 29      0.247080  6 Cl pz         
-    27     -0.231580  6 Cl px                32      0.168749  6 Cl py         
-
- Vector   25  Occ=0.000000D+00  E= 8.728396D-01
-              MO Center=  2.7D-01, -1.5D+00,  1.3D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.871664  6 Cl px                35     -0.807629  6 Cl px         
-    33      0.794056  6 Cl pz                37     -0.736589  6 Cl pz         
-     7     -0.338389  1 C  px                 9     -0.338302  1 C  pz         
-    27     -0.253156  6 Cl px                29     -0.230559  6 Cl pz         
-    23     -0.199124  5 H  s                 19      0.179183  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 8.829211D-01
-              MO Center=  1.8D-01, -9.6D-01,  1.1D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.027126  6 Cl py                36     -0.924996  6 Cl py         
-     4     -0.507539  1 C  py                 8      0.382646  1 C  py         
-     6     -0.343211  1 C  s                 28     -0.299997  6 Cl py         
-    33      0.224835  6 Cl pz                20      0.214285  3 H  s          
-    37     -0.213038  6 Cl pz                19      0.162690  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.601364D-01
-              MO Center= -1.6D-01,  1.0D+00, -1.2D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.198105  1 C  pz                 7      0.793048  1 C  px         
-     5     -0.639584  1 C  pz                19     -0.512837  3 H  s          
-     3     -0.435690  1 C  px                23      0.303089  5 H  s          
-    37     -0.303603  6 Cl pz                33      0.301806  6 Cl pz         
-    21      0.240603  4 H  s                 35     -0.192334  6 Cl px         
-
- Vector   28  Occ=0.000000D+00  E= 9.637391D-01
-              MO Center= -5.7D-02,  9.7D-01,  1.3D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.104901  1 C  px                 9     -0.756215  1 C  pz         
-     3     -0.617282  1 C  px                21     -0.482430  4 H  s          
-    23      0.444672  5 H  s                  5      0.420148  1 C  pz         
-    35     -0.329482  6 Cl px                31      0.326163  6 Cl px         
-    37      0.228692  6 Cl pz                33     -0.226895  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.12833214 y =   0.10112176 z =   0.25421149
-
- moments of inertia (a.u.)
- ------------------
-         952.939494077634         116.149353877884          -0.631371305012
-         116.149353877884          27.052853116133           0.285973842204
-          -0.631371305012           0.285973842204         966.240281874710
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.19   1.99  0.38  1.54  1.02  1.26
-    2 F    9     9.46   1.98  0.44  2.46  1.55  3.02
-    3 H    1     0.78   0.49  0.29
-    4 H    1     0.80   0.48  0.31
-    5 H    1     0.79   0.48  0.31
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.14
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.491523      0.000000      4.110545
-     1   0 1 0      2.264455      0.000000      5.088428
-     1   0 0 1     -0.422416      0.000000      8.435236
-
-     2   2 0 0    -20.575125      0.000000     13.152787
-     2   1 1 0      2.698152      0.000000    -55.636346
-     2   1 0 1     -0.064652      0.000000      1.476745
-     2   0 2 0    -40.157054      0.000000    459.450007
-     2   0 1 1      0.341285      0.000000      0.322178
-     2   0 0 2    -20.266361      0.000000      8.359686
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.245554   2.300120   0.021736   -0.007430   0.010609  -0.013139
-   2 F      -0.417461   4.952561   0.376955    0.011841  -0.005764   0.018786
-   3 H       0.807443   1.785600   1.679797   -0.001866   0.015381   0.003975
-   4 H       0.770542   1.739688  -1.682404    0.002618  -0.013419  -0.007077
-   5 H      -2.070829   1.343564  -0.008314   -0.004531  -0.013910  -0.002928
-   6 Cl      0.578462  -3.420835   0.289597   -0.000632   0.007104   0.000383
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.36   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.36   |
-                 ----------------------------------------
-string: finished bead   2 energy=       -595.757098
- string: running bead                     3
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.24556725    2.21389132    0.01105858     2.000
-     2   -0.12417099    4.98608717    0.87641236     1.720
-     3    0.80750080    1.78569064    1.67993215     1.300
-     4    0.75319129    1.72393773   -1.75070221     1.300
-     5   -2.12200951    1.33638932   -0.04961307     1.300
-     6    0.59259921   -3.17686571    0.36042172     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   169 )     169
-    2 (     24,   370 )     370
-    3 (     10,   120 )     120
-    4 (     10,   149 )     149
-    5 (     14,   139 )     139
-    6 (     28,   501 )     501
- number of -cosmo- surface points =      104
- molecular surface =     89.645 angstrom**2
- molecular volume  =     55.287 angstrom**3
- G(cav/disp)       =      1.308 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     226.1s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     226.1s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 104
-rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 104
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.895D+04 #integrals = 1.730D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7301673560  1.95D-03  5.35D-04    221.8
-                 2     -595.7301673343  3.63D-05  1.31D-05    221.9
-                 3     -595.7301675189  4.68D-06  1.82D-06    222.0
-                 4     -595.7301675671  3.54D-07  1.41D-07    222.1
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7301675671
- (electrostatic) solvation energy =       595.7301675671 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.730167567108
-      One-electron energy =  -1003.905979019960
-      Two-electron energy =    319.538626888890
- Nuclear repulsion energy =     82.046906673389
-             COSMO energy =      6.590277890573
-
-        Time for solution =      0.3s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9722
-    2  -26.0854
-    3  -11.2301
-    4  -10.3612
-    5   -7.8241
-    6   -7.8240
-    7   -7.8240
-    8   -1.4912
-    9   -0.9506
-   10   -0.9179
-   11   -0.6475
-   12   -0.6227
-   13   -0.5765
-   14   -0.5088
-   15   -0.4954
-   16   -0.3629
-   17   -0.3627
-   18   -0.3570
-   19    0.2740
-   20    0.3067
-   21    0.3582
-   22    0.3806
-   23    0.7424
-   24    0.8667
-   25    0.8734
-   26    0.8982
-   27    0.9636
-   28    0.9684
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.491237D+00
-              MO Center= -6.8D-02,  2.5D+00,  4.4D-01, r^2= 4.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.782810  2 F  s                 10     -0.246715  2 F  s          
-    11      0.235366  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.505852D-01
-              MO Center=  2.0D-01, -9.3D-01,  1.5D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.474490  6 Cl s                 34      0.476573  6 Cl s          
-    26     -0.396719  6 Cl s                  6      0.286364  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.179471D-01
-              MO Center=  4.0D-03,  4.4D-01,  9.0D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.512068  1 C  s                 34     -0.305987  6 Cl s          
-    30     -0.284943  6 Cl s                 26      0.242629  6 Cl s          
-    15     -0.214250  2 F  s                  2      0.184614  1 C  s          
-     1     -0.174963  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.475448D-01
-              MO Center= -9.5D-02,  1.8D+00,  2.2D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.249790  1 C  pz                17     -0.249814  2 F  py         
-    13     -0.221832  2 F  py                18      0.219328  2 F  pz         
-     9      0.203608  1 C  pz                14      0.203919  2 F  pz         
-    16      0.173089  2 F  px                12      0.159470  2 F  px         
-    19      0.158913  3 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.227141D-01
-              MO Center= -1.3D-01,  1.8D+00,  1.5D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.339830  2 F  px                12      0.311712  2 F  px         
-     7      0.239670  1 C  px                 3      0.230592  1 C  px         
-    18     -0.208659  2 F  pz                14     -0.191362  2 F  pz         
-
- Vector   13  Occ=2.000000D+00  E=-5.765361D-01
-              MO Center= -6.4D-02,  2.2D+00,  3.7D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.357254  2 F  pz                17      0.334553  2 F  py         
-    14      0.307806  2 F  pz                13      0.278136  2 F  py         
-     4     -0.225461  1 C  py                 8     -0.168278  1 C  py         
-    16      0.162588  2 F  px         
-
- Vector   14  Occ=2.000000D+00  E=-5.088301D-01
-              MO Center= -1.7D-01,  1.8D+00,  8.5D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.397757  2 F  px                12      0.337033  2 F  px         
-     3     -0.250395  1 C  px                18     -0.218163  2 F  pz         
-    24      0.212392  5 H  s                 22     -0.208959  4 H  s          
-    23      0.188332  5 H  s                 14     -0.184667  2 F  pz         
-    21     -0.183839  4 H  s          
-
- Vector   15  Occ=2.000000D+00  E=-4.953560D-01
-              MO Center=  1.6D-02,  1.8D+00,  3.8D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18     -0.303164  2 F  pz                17      0.295831  2 F  py         
-    14     -0.258433  2 F  pz                13      0.243395  2 F  py         
-     5      0.241715  1 C  pz                19      0.220026  3 H  s          
-    16     -0.203695  2 F  px                20      0.173552  3 H  s          
-    12     -0.172645  2 F  px                 9      0.160281  1 C  pz         
-
- Vector   16  Occ=2.000000D+00  E=-3.629298D-01
-              MO Center=  3.1D-01, -1.7D+00,  1.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.537290  6 Cl pz                33      0.508330  6 Cl pz         
-    29     -0.243351  6 Cl pz                35      0.212702  6 Cl px         
-    31      0.201306  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.626963D-01
-              MO Center=  3.1D-01, -1.7D+00,  1.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.541558  6 Cl px                31      0.512559  6 Cl px         
-    27     -0.245338  6 Cl px                37     -0.209005  6 Cl pz         
-    33     -0.197744  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.569854D-01
-              MO Center=  3.1D-01, -1.6D+00,  2.0D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.572277  6 Cl py                32      0.546527  6 Cl py         
-    28     -0.260821  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 2.739678D-01
-              MO Center= -7.1D-02,  1.4D+00,  1.5D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.880199  3 H  s                  8      0.813620  1 C  py         
-    15     -0.434969  2 F  s                  9     -0.387091  1 C  pz         
-    17      0.385788  2 F  py                 4      0.341395  1 C  py         
-     7     -0.326764  1 C  px                13      0.219975  2 F  py         
-    18      0.174422  2 F  pz                 6     -0.167472  1 C  s          
-
- Vector   20  Occ=0.000000D+00  E= 3.066635D-01
-              MO Center= -2.3D-01,  7.9D-01, -3.2D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.145657  1 C  s                 22     -1.262526  4 H  s          
-    24     -1.205470  5 H  s                 20     -0.684707  3 H  s          
-     8     -0.409197  1 C  py                 9     -0.291643  1 C  pz         
-     1     -0.168559  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.582125D-01
-              MO Center= -3.7D-01,  8.3D-01, -4.0D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.458521  5 H  s                 22      1.399977  4 H  s          
-     7     -1.142164  1 C  px                 9      0.674990  1 C  pz         
-     3     -0.279287  1 C  px                 5      0.165993  1 C  pz         
-     8     -0.151917  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 3.806110D-01
-              MO Center=  2.5D-01,  1.0D+00,  6.2D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.793462  3 H  s                  9     -1.181108  1 C  pz         
-     7     -0.663939  1 C  px                24     -0.653178  5 H  s          
-    22     -0.610223  4 H  s                  6     -0.584263  1 C  s          
-     8     -0.426879  1 C  py                15      0.337682  2 F  s          
-    17     -0.293531  2 F  py                 5     -0.243626  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.423986D-01
-              MO Center=  3.0D-01, -1.6D+00,  1.7D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.742647  6 Cl s                 34     -1.599083  6 Cl s          
-    26     -0.417845  6 Cl s                  6     -0.326956  1 C  s          
-     4     -0.248664  1 C  py                32     -0.214243  6 Cl py         
-    36      0.205293  6 Cl py                 8      0.182623  1 C  py         
-    20      0.164992  3 H  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.667052D-01
-              MO Center=  2.6D-01, -1.3D+00,  1.9D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.899717  6 Cl px                35     -0.828102  6 Cl px         
-    33     -0.721320  6 Cl pz                37      0.663939  6 Cl pz         
-     7     -0.401367  1 C  px                 9      0.331373  1 C  pz         
-    27     -0.261756  6 Cl px                21      0.247873  4 H  s          
-    29      0.209855  6 Cl pz                23     -0.202221  5 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.733750D-01
-              MO Center=  2.6D-01, -1.4D+00,  1.5D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.921178  6 Cl pz                37     -0.854091  6 Cl pz         
-    31      0.734884  6 Cl px                35     -0.680411  6 Cl px         
-     9     -0.462133  1 C  pz                 7     -0.347410  1 C  px         
-    29     -0.267509  6 Cl pz                20      0.234666  3 H  s          
-    27     -0.213465  6 Cl px                19      0.203727  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 8.981843D-01
-              MO Center=  2.1D-01, -1.0D+00,  1.5D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.084192  6 Cl py                36     -0.974547  6 Cl py         
-     4     -0.448423  1 C  py                 8      0.346927  1 C  py         
-    28     -0.316242  6 Cl py                 6     -0.259012  1 C  s          
-    20      0.163723  3 H  s                 19      0.159543  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.636394D-01
-              MO Center= -1.2D-01,  9.3D-01, -1.6D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.057877  1 C  pz                 7      1.013461  1 C  px         
-     3     -0.564260  1 C  px                 5     -0.551531  1 C  pz         
-    19     -0.451169  3 H  s                 23      0.390932  5 H  s          
-    35     -0.285142  6 Cl px                31      0.279364  6 Cl px         
-    37     -0.274778  6 Cl pz                33      0.268261  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.684283D-01
-              MO Center= -1.0D-01,  8.6D-01,  1.3D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.965017  1 C  pz                 7     -0.874321  1 C  px         
-     5     -0.541666  1 C  pz                21      0.516478  4 H  s          
-     3      0.506232  1 C  px                23     -0.368478  5 H  s          
-    35      0.338003  6 Cl px                31     -0.327312  6 Cl px         
-    37     -0.324124  6 Cl pz                33      0.315188  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.21526003 y =   0.21868116 z =   0.42419243
-
- moments of inertia (a.u.)
- ------------------
-         901.426283802358          87.462778582325           0.786570401874
-          87.462778582325          28.525190245817         -36.789560082119
-           0.786570401874         -36.789560082119         904.634994107217
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.25   1.99  0.38  1.49  1.06  1.33
-    2 F    9     9.46   1.98  0.44  2.44  1.55  3.04
-    3 H    1     0.75   0.49  0.26
-    4 H    1     0.78   0.47  0.31
-    5 H    1     0.78   0.47  0.30
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.13
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.623031      0.000000      6.921927
-     1   0 1 0      1.851555      0.000000      8.997433
-     1   0 0 1     -0.722878      0.000000     13.960849
-
-     2   2 0 0    -20.435147      0.000000     12.192820
-     2   1 1 0      2.132124      0.000000    -40.933869
-     2   1 0 1     -0.096335      0.000000      2.778449
-     2   0 2 0    -39.747521      0.000000    432.676152
-     2   0 1 1     -0.552970      0.000000     19.925952
-     2   0 0 2    -20.434434      0.000000     15.011578
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.245567   2.213891   0.011059   -0.019346  -0.025985  -0.032260
-   2 F      -0.124171   4.986087   0.876412    0.023064   0.022532   0.044342
-   3 H       0.807501   1.785691   1.679932    0.000457   0.036948   0.009040
-   4 H       0.753191   1.723938  -1.750702    0.004623  -0.023241  -0.015628
-   5 H      -2.122010   1.336389  -0.049613   -0.007762  -0.023354  -0.006495
-   6 Cl      0.592599  -3.176866   0.360422   -0.001036   0.013100   0.001000
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
-                 ----------------------------------------
-string: finished bead   3 energy=       -595.730168
- string: running bead                     4
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.21884719    1.97224493   -0.00870513     2.000
-     2    0.11338071    5.08304993    1.30406095     1.720
-     3    0.80503658    1.87947738    1.69949289     1.300
-     4    0.76871413    1.69709245   -1.78708049     1.300
-     5   -2.16110202    1.30546523   -0.05749566     1.300
-     6    0.57924081   -3.05439435    0.35182909     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   172 )     172
-    2 (     24,   388 )     388
-    3 (      8,   108 )     108
-    4 (      9,   148 )     148
-    5 (     14,   142 )     142
-    6 (     28,   489 )     489
- number of -cosmo- surface points =      102
- molecular surface =     89.604 angstrom**2
- molecular volume  =     55.223 angstrom**3
- G(cav/disp)       =      1.308 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     226.9s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     226.9s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 104 long, buffer is 102
-rtdb_seq_get: "cosmo:qrawe" is 104 long, buffer is 102
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.920D+04 #integrals = 1.742D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6817995769  1.53D-03  4.58D-04    222.7
-                 2     -595.6817997181  3.31D-05  1.31D-05    222.7
-                 3     -595.6817997470  2.32D-06  9.14D-07    222.8
-                 4     -595.6817997690  3.31D-07  1.90D-07    222.9
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6817997690
- (electrostatic) solvation energy =       595.6817997690 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.681799768970
-      One-electron energy =  -1001.672847885728
-      Two-electron energy =    318.656250401015
- Nuclear repulsion energy =     80.760996495094
-             COSMO energy =      6.573801220649
-
-        Time for solution =      0.3s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9784
-    2  -26.0173
-    3  -11.2460
-    4  -10.3675
-    5   -7.8304
-    6   -7.8301
-    7   -7.8301
-    8   -1.4084
-    9   -0.9627
-   10   -0.9205
-   11   -0.6337
-   12   -0.6027
-   13   -0.4994
-   14   -0.4953
-   15   -0.4658
-   16   -0.3678
-   17   -0.3675
-   18   -0.3565
-   19    0.1882
-   20    0.2988
-   21    0.3518
-   22    0.3660
-   23    0.7412
-   24    0.8566
-   25    0.8611
-   26    0.9177
-   27    0.9574
-   28    0.9595
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.408376D+00
-              MO Center=  5.7D-02,  2.6D+00,  6.7D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.799542  2 F  s                 10     -0.250210  2 F  s          
-    11      0.237738  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.626987D-01
-              MO Center=  1.6D-01, -7.0D-01,  1.2D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.448563  6 Cl s                 34      0.440558  6 Cl s          
-    26     -0.372782  6 Cl s                  6      0.335948  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.204712D-01
-              MO Center=  4.0D-02,  1.1D-01,  7.5D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.494936  1 C  s                 34     -0.355232  6 Cl s          
-    30     -0.325974  6 Cl s                 26      0.278519  6 Cl s          
-     2      0.184892  1 C  s                  1     -0.170496  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.337499D-01
-              MO Center= -1.5D-02,  1.3D+00,  2.3D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.315486  1 C  pz                 9      0.236087  1 C  pz         
-    19      0.223210  3 H  s                 17     -0.209409  2 F  py         
-    13     -0.185990  2 F  py                 3      0.179325  1 C  px         
-    20      0.155009  3 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.026722D-01
-              MO Center= -1.9D-01,  1.1D+00, -1.1D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.323300  1 C  px                 7      0.266942  1 C  px         
-    21      0.211068  4 H  s                 23     -0.211370  5 H  s          
-     5     -0.189755  1 C  pz                 9     -0.156915  1 C  pz         
-    24     -0.153501  5 H  s                 16      0.152155  2 F  px         
-    22      0.152655  4 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.994289D-01
-              MO Center=  4.6D-02,  2.4D+00,  6.0D-01, r^2= 1.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.502234  2 F  pz                14      0.427071  2 F  pz         
-    16      0.267318  2 F  px                12      0.227608  2 F  px         
-     8     -0.153906  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.952896D-01
-              MO Center=  2.0D-02,  2.5D+00,  5.7D-01, r^2= 9.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.515104  2 F  px                12      0.438230  2 F  px         
-    18     -0.282143  2 F  pz                14     -0.239926  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.657772D-01
-              MO Center=  7.3D-02,  1.8D+00,  5.2D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.482477  2 F  py                13      0.400553  2 F  py         
-     8     -0.183865  1 C  py                 5      0.154895  1 C  pz         
-
- Vector   16  Occ=2.000000D+00  E=-3.678351D-01
-              MO Center=  3.0D-01, -1.6D+00,  1.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.515760  6 Cl pz                33      0.491250  6 Cl pz         
-    35      0.262947  6 Cl px                31      0.250267  6 Cl px         
-    29     -0.234821  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.674995D-01
-              MO Center=  3.0D-01, -1.6D+00,  1.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.516459  6 Cl px                31      0.492317  6 Cl px         
-    37     -0.259314  6 Cl pz                33     -0.247224  6 Cl pz         
-    27     -0.235263  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.564749D-01
-              MO Center=  2.9D-01, -1.2D+00,  2.4D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.561480  6 Cl py                32      0.527094  6 Cl py         
-    28     -0.251971  6 Cl py                17     -0.189330  2 F  py         
-
- Vector   19  Occ=0.000000D+00  E= 1.881553D-01
-              MO Center= -1.0D-01,  1.3D+00,  8.9D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.691433  1 C  py                 4      0.414102  1 C  py         
-    17      0.352784  2 F  py                15     -0.287663  2 F  s          
-    13      0.225821  2 F  py                20      0.212874  3 H  s          
-    18      0.199233  2 F  pz                 6      0.166966  1 C  s          
-     7     -0.156749  1 C  px                36      0.153846  6 Cl py         
-
- Vector   20  Occ=0.000000D+00  E= 2.988220D-01
-              MO Center= -2.3D-01,  8.0D-01, -2.4D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.151064  1 C  s                 24     -1.198107  5 H  s          
-    22     -1.188792  4 H  s                 20     -0.796825  3 H  s          
-     8     -0.362391  1 C  py                 9     -0.201830  1 C  pz         
-     1     -0.161576  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.517784D-01
-              MO Center= -3.5D-01,  8.0D-01, -4.6D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.482196  4 H  s                 24     -1.472122  5 H  s          
-     7     -1.183109  1 C  px                 9      0.699979  1 C  pz         
-     3     -0.270714  1 C  px                 5      0.160215  1 C  pz         
-     8     -0.152770  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 3.659977D-01
-              MO Center=  3.0D-01,  9.5D-01,  6.7D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.007448  3 H  s                  9     -1.305180  1 C  pz         
-     7     -0.742330  1 C  px                22     -0.720507  4 H  s          
-    24     -0.720798  5 H  s                  6     -0.442226  1 C  s          
-     5     -0.239830  1 C  pz                 8     -0.220061  1 C  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.411867D-01
-              MO Center=  3.2D-01, -1.7D+00,  1.9D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.750079  6 Cl s                 34     -1.602439  6 Cl s          
-    26     -0.419958  6 Cl s                  6     -0.268177  1 C  s          
-    32     -0.255476  6 Cl py                36      0.247736  6 Cl py         
-     4     -0.200588  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.566091D-01
-              MO Center=  2.3D-01, -1.1D+00,  1.8D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.832360  6 Cl px                35     -0.756772  6 Cl px         
-    33     -0.729610  6 Cl pz                37      0.663793  6 Cl pz         
-     7     -0.471054  1 C  px                 9      0.435926  1 C  pz         
-    21      0.285926  4 H  s                 27     -0.242779  6 Cl px         
-    23     -0.222497  5 H  s                 29      0.212789  6 Cl pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.611116D-01
-              MO Center=  2.1D-01, -1.1D+00,  9.1D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.852879  6 Cl pz                37     -0.780513  6 Cl pz         
-    31      0.726466  6 Cl px                35     -0.664931  6 Cl px         
-     9     -0.559410  1 C  pz                 7     -0.454973  1 C  px         
-    20      0.259181  3 H  s                 19      0.255349  3 H  s          
-    29     -0.248391  6 Cl pz                27     -0.211572  6 Cl px         
-
- Vector   26  Occ=0.000000D+00  E= 9.177059D-01
-              MO Center=  2.3D-01, -1.2D+00,  1.5D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.140896  6 Cl py                36     -1.065745  6 Cl py         
-    28     -0.329670  6 Cl py                 4     -0.261105  1 C  py         
-     6     -0.213524  1 C  s                 21      0.206253  4 H  s          
-    23      0.203949  5 H  s                 19      0.195444  3 H  s          
-    30      0.186153  6 Cl s                 31     -0.178585  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.573919D-01
-              MO Center=  6.9D-02,  6.0D-01,  5.3D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.302594  1 C  px                 3     -0.721891  1 C  px         
-    35     -0.563602  6 Cl px                31      0.539525  6 Cl px         
-    23      0.504500  5 H  s                 21     -0.298359  4 H  s          
-    19     -0.151301  3 H  s                 27     -0.151675  6 Cl px         
-
- Vector   28  Occ=0.000000D+00  E= 9.595196D-01
-              MO Center= -2.1D-01,  6.0D-01, -8.3D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.399993  1 C  pz                 5     -0.736468  1 C  pz         
-    37     -0.544857  6 Cl pz                33      0.521676  6 Cl pz         
-    21      0.419569  4 H  s                 19     -0.372449  3 H  s          
-     7      0.273267  1 C  px                20     -0.205478  3 H  s          
-     4      0.194295  1 C  py                22      0.173217  4 H  s          
-
-
- center of mass
- --------------
- x =   0.27817252 y =   0.26595363 z =   0.53380292
-
- moments of inertia (a.u.)
- ------------------
-         890.194405314815          61.205870163236           0.166492079869
-          61.205870163236          36.280754008487         -78.441048965631
-           0.166492079869         -78.441048965631         880.251275577785
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.33   1.99  0.41  1.44  1.10  1.39
-    2 F    9     9.52   1.98  0.44  2.43  1.56  3.11
-    3 H    1     0.71   0.48  0.22
-    4 H    1     0.74   0.47  0.27
-    5 H    1     0.74   0.47  0.27
-    6 Cl  17    17.95   2.00  1.96  5.91  1.05  2.94  0.99  3.11
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.719505      0.000000      8.967086
-     1   0 1 0      1.160121      0.000000     10.538250
-     1   0 0 1     -1.040630      0.000000     17.520329
-
-     2   2 0 0    -20.107135      0.000000     12.016267
-     2   1 1 0      1.506180      0.000000    -27.483368
-     2   1 0 1     -0.208870      0.000000      4.925277
-     2   0 2 0    -41.996921      0.000000    422.590390
-     2   0 1 1     -2.256321      0.000000     41.372088
-     2   0 0 2    -20.659535      0.000000     23.495191
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.218847   1.972245  -0.008705   -0.013788  -0.046682  -0.035653
-   2 F       0.113381   5.083050   1.304061    0.023557   0.030895   0.048254
-   3 H       0.805037   1.879477   1.699493   -0.002709   0.039745   0.004010
-   4 H       0.768714   1.697092  -1.787080    0.001696  -0.018714  -0.011518
-   5 H      -2.161102   1.305465  -0.057496   -0.007865  -0.019711  -0.006799
-   6 Cl      0.579241  -3.054394   0.351829   -0.000891   0.014467   0.001706
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
-string: finished bead   4 energy=       -595.681800
- string: running bead                     5
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.19256998    1.69438199   -0.02955827     2.000
-     2    0.32943754    5.16639608    1.69741507     1.720
-     3    0.78527823    2.02909995    1.70155594     1.300
-     4    0.77964184    1.68443874   -1.80353465     1.300
-     5   -2.17870091    1.29084643   -0.05784910     1.300
-     6    0.56150268   -2.92959495    0.34034289     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   159 )     159
-    2 (     24,   414 )     414
-    3 (      8,    93 )      93
-    4 (     12,   159 )     159
-    5 (     14,   143 )     143
-    6 (     28,   482 )     482
- number of -cosmo- surface points =      105
- molecular surface =     89.416 angstrom**2
- molecular volume  =     54.971 angstrom**3
- G(cav/disp)       =      1.307 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     227.8s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     227.8s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.901D+04 #integrals = 1.755D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6449137272  1.98D-03  5.13D-04    223.5
-                 2     -595.6449144015  5.31D-05  3.94D-05    223.6
-                 3     -595.6449147753  9.10D-06  3.95D-06    223.7
-                 4     -595.6449144106  2.83D-06  1.33D-06    223.7
-                 5     -595.6449145701  7.82D-07  3.38D-07    223.8
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6449145701
- (electrostatic) solvation energy =       595.6449145701 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.644914570096
-      One-electron energy =  -1001.046574944086
-      Two-electron energy =    318.519851517869
- Nuclear repulsion energy =     80.379858260976
-             COSMO energy =      6.501950595145
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9991
-    2  -25.9204
-    3  -11.2561
-    4  -10.3883
-    5   -7.8514
-    6   -7.8505
-    7   -7.8505
-    8   -1.3280
-    9   -0.9864
-   10   -0.9245
-   11   -0.6303
-   12   -0.6180
-   13   -0.4319
-   14   -0.4304
-   15   -0.4216
-   16   -0.3824
-   17   -0.3821
-   18   -0.3513
-   19    0.1366
-   20    0.2948
-   21    0.3490
-   22    0.3774
-   23    0.7398
-   24    0.8382
-   25    0.8399
-   26    0.9222
-   27    0.9515
-   28    0.9626
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.327970D+00
-              MO Center=  1.7D-01,  2.7D+00,  8.8D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.812943  2 F  s                 10     -0.251478  2 F  s          
-    11      0.233974  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.864005D-01
-              MO Center=  1.6D-01, -7.3D-01,  1.1D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.458748  6 Cl s                 34      0.432882  6 Cl s          
-    26     -0.377050  6 Cl s                  6      0.335506  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.245157D-01
-              MO Center=  2.2D-02,  9.5D-02,  3.6D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.506617  1 C  s                 34     -0.356803  6 Cl s          
-    30     -0.320330  6 Cl s                 26      0.274322  6 Cl s          
-     2      0.195359  1 C  s                  1     -0.175571  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.303446D-01
-              MO Center=  3.0D-02,  1.1D+00,  2.3D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.346851  1 C  pz                 9      0.264425  1 C  pz         
-    19      0.245270  3 H  s                  3      0.185803  1 C  px         
-    20      0.150371  3 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.180268D-01
-              MO Center= -2.2D-01,  8.5D-01, -2.0D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.353069  1 C  px                 7      0.261924  1 C  px         
-    23     -0.233305  5 H  s                 21      0.227125  4 H  s          
-     5     -0.197011  1 C  pz                24     -0.165878  5 H  s          
-    22      0.160916  4 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.318959D-01
-              MO Center=  1.7D-01,  1.3D+00,  5.8D-01, r^2= 4.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.383725  2 F  pz                14      0.317471  2 F  pz         
-    32      0.283730  6 Cl py                36      0.251782  6 Cl py         
-     8     -0.223753  1 C  py                16      0.218851  2 F  px         
-    12      0.181173  2 F  px                17      0.152271  2 F  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.304452D-01
-              MO Center=  1.7D-01,  2.7D+00,  8.8D-01, r^2= 5.5D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.531471  2 F  px                12      0.437825  2 F  px         
-    18     -0.326782  2 F  pz                14     -0.269178  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.215586D-01
-              MO Center=  1.7D-01,  1.9D+00,  7.1D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.405347  2 F  py                13      0.334897  2 F  py         
-    18     -0.291655  2 F  pz                14     -0.241094  2 F  pz         
-    16     -0.235745  2 F  px                36      0.204810  6 Cl py         
-    32      0.203697  6 Cl py                12     -0.194858  2 F  px         
-
- Vector   16  Occ=2.000000D+00  E=-3.823943D-01
-              MO Center=  2.9D-01, -1.5D+00,  1.9D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.541455  6 Cl pz                33      0.529475  6 Cl pz         
-    29     -0.251615  6 Cl pz                35      0.177862  6 Cl px         
-    31      0.173312  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.821376D-01
-              MO Center=  2.9D-01, -1.5D+00,  1.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.542324  6 Cl px                31      0.531043  6 Cl px         
-    27     -0.252266  6 Cl px                37     -0.176645  6 Cl pz         
-    33     -0.173170  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.513498D-01
-              MO Center=  2.4D-01,  3.4D-01,  4.9D-01, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.456266  6 Cl py                32      0.410645  6 Cl py         
-    17     -0.384360  2 F  py                13     -0.306453  2 F  py         
-    28     -0.196730  6 Cl py                18     -0.168116  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.366333D-01
-              MO Center= -5.8D-02,  9.3D-01,  7.4D-02, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.712862  1 C  py                 4      0.440549  1 C  py         
-    36      0.278221  6 Cl py                17      0.233941  2 F  py         
-    32      0.182054  6 Cl py                18      0.169006  2 F  pz         
-    15     -0.159866  2 F  s                 13      0.156411  2 F  py         
-
- Vector   20  Occ=0.000000D+00  E= 2.948304D-01
-              MO Center= -2.9D-01,  7.9D-01, -3.4D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.135980  1 C  s                 24     -1.263951  5 H  s          
-    22     -1.243909  4 H  s                 20     -0.598578  3 H  s          
-     9     -0.319230  1 C  pz                 7     -0.184631  1 C  px         
-     1     -0.160558  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.490348D-01
-              MO Center= -3.5D-01,  7.9D-01, -5.0D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.552419  4 H  s                 24     -1.523278  5 H  s          
-     7     -1.230834  1 C  px                 9      0.737473  1 C  pz         
-     3     -0.263207  1 C  px                 8     -0.161351  1 C  py         
-     5      0.157256  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.773849D-01
-              MO Center=  3.5D-01,  1.0D+00,  7.8D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.094661  3 H  s                  9     -1.281445  1 C  pz         
-     7     -0.727958  1 C  px                24     -0.643779  5 H  s          
-    22     -0.636671  4 H  s                  6     -0.555255  1 C  s          
-     8     -0.243800  1 C  py                 5     -0.223363  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.398294D-01
-              MO Center=  3.3D-01, -1.8D+00,  2.0D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.744091  6 Cl s                 34     -1.612638  6 Cl s          
-    26     -0.414418  6 Cl s                 32     -0.333363  6 Cl py         
-    36      0.300143  6 Cl py                 6     -0.210654  1 C  s          
-     4     -0.157621  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.382409D-01
-              MO Center=  1.5D-01, -9.9D-01,  1.4D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.081710  6 Cl pz                37     -0.969195  6 Cl pz         
-     9     -0.705168  1 C  pz                29     -0.316114  6 Cl pz         
-     5      0.312806  1 C  pz                21     -0.285712  4 H  s          
-    19      0.226352  3 H  s                 22     -0.185052  4 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.398632D-01
-              MO Center=  2.6D-01, -9.7D-01,  1.2D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.066267  6 Cl px                35     -0.956739  6 Cl px         
-     7     -0.682928  1 C  px                27     -0.311478  6 Cl px         
-     3      0.306429  1 C  px                23     -0.303374  5 H  s          
-    24     -0.198597  5 H  s                 32      0.186999  6 Cl py         
-    36     -0.168980  6 Cl py                19      0.165977  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 9.221954D-01
-              MO Center=  1.6D-01, -9.1D-01,  6.7D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36     -1.167508  6 Cl py                32      1.115923  6 Cl py         
-    34     -0.469643  6 Cl s                 30      0.427402  6 Cl s          
-    21      0.322892  4 H  s                  9      0.318667  1 C  pz         
-     8     -0.315553  1 C  py                28     -0.316270  6 Cl py         
-    23      0.308497  5 H  s                  7      0.195928  1 C  px         
-
- Vector   27  Occ=0.000000D+00  E= 9.515014D-01
-              MO Center=  8.5D-02,  3.6D-01,  1.5D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.225972  1 C  px                 3     -0.635139  1 C  px         
-    35     -0.605687  6 Cl px                 9     -0.578750  1 C  pz         
-    31      0.551205  6 Cl px                23      0.438269  5 H  s          
-    21     -0.390831  4 H  s                  5      0.296364  1 C  pz         
-    37      0.295782  6 Cl pz                33     -0.269957  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.626464D-01
-              MO Center= -1.0D-01,  2.3D-01, -9.4D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.250442  1 C  pz                 5     -0.656574  1 C  pz         
-     7      0.594072  1 C  px                37     -0.585352  6 Cl pz         
-    33      0.531829  6 Cl pz                19     -0.414086  3 H  s          
-     3     -0.344910  1 C  px                35     -0.298962  6 Cl px         
-    31      0.278355  6 Cl px                21      0.244902  4 H  s          
-
-
- center of mass
- --------------
- x =   0.33286309 y =   0.30561820 z =   0.63245882
-
- moments of inertia (a.u.)
- ------------------
-         881.317784576297          36.026297396096          -2.907210182930
-          36.026297396096          49.308489084851        -118.146933633717
-          -2.907210182930        -118.146933633717         855.821262339472
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.36   1.99  0.43  1.40  1.13  1.41
-    2 F    9     9.68   1.98  0.43  2.45  1.57  3.24
-    3 H    1     0.66   0.45  0.21
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.72   0.48  0.24
-    6 Cl  17    17.86   2.00  1.96  5.91  1.06  2.94  0.98  3.02
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.836446      0.000000     10.741283
-     1   0 1 0     -0.020795      0.000000     11.865128
-     1   0 0 1     -1.497712      0.000000     20.725387
-
-     2   2 0 0    -19.813356      0.000000     12.530351
-     2   1 1 0      0.348584      0.000000    -14.509963
-     2   1 0 1     -0.529813      0.000000      8.371761
-     2   0 2 0    -45.009450      0.000000    411.974234
-     2   0 1 1     -5.038694      0.000000     62.015042
-     2   0 0 2    -21.479974      0.000000     34.056746
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.192570   1.694382  -0.029558   -0.014613  -0.013718  -0.031284
-   2 F       0.329438   5.166396   1.697415    0.012794   0.010659   0.024767
-   3 H       0.785278   2.029100   1.701556    0.002800   0.020179   0.009226
-   4 H       0.779642   1.684439  -1.803535    0.000006  -0.010846  -0.002794
-   5 H      -2.178701   1.290846  -0.057849   -0.001683  -0.011704  -0.002903
-   6 Cl      0.561503  -2.929595   0.340343    0.000697   0.005430   0.002988
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
-string: finished bead   5 energy=       -595.644915
- string: running bead                     6
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.16261997    1.45890976   -0.03752824     2.000
-     2    0.60701999    5.15332390    2.13963044     1.720
-     3    0.76573331    2.15955148    1.68586703     1.300
-     4    0.77963688    1.67211679   -1.80865293     1.300
-     5   -2.17924104    1.29038342   -0.05799703     1.300
-     6    0.53336729   -2.78048506    0.32326302     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   161 )     161
-    2 (     26,   436 )     436
-    3 (      5,    64 )      64
-    4 (     11,   157 )     157
-    5 (     16,   152 )     152
-    6 (     28,   477 )     477
- number of -cosmo- surface points =      105
- molecular surface =     89.709 angstrom**2
- molecular volume  =     55.210 angstrom**3
- G(cav/disp)       =      1.309 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     228.7s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     228.7s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.905D+04 #integrals = 1.769D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6377048659  2.88D-03  7.38D-04    224.4
-                 2     -595.6377058655  7.31D-05  3.86D-05    224.5
-                 3     -595.6377064878  8.63D-06  4.09D-06    224.6
-                 4     -595.6377063008  2.77D-06  1.29D-06    224.6
-                 5     -595.6377064427  9.41D-07  4.60D-07    224.7
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6377064427
- (electrostatic) solvation energy =       595.6377064427 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.637706442733
-      One-electron energy =  -1002.502963171344
-      Two-electron energy =    319.269948654435
- Nuclear repulsion energy =     81.142136410168
-             COSMO energy =      6.453171664006
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0306
-    2  -25.8567
-    3  -11.2425
-    4  -10.4203
-    5   -7.8836
-    6   -7.8819
-    7   -7.8819
-    8   -1.2799
-    9   -1.0168
-   10   -0.9182
-   11   -0.6149
-   12   -0.6094
-   13   -0.4348
-   14   -0.4055
-   15   -0.4039
-   16   -0.3839
-   17   -0.3776
-   18   -0.3391
-   19    0.1307
-   20    0.2987
-   21    0.3496
-   22    0.4113
-   23    0.7360
-   24    0.8219
-   25    0.8244
-   26    0.9049
-   27    0.9559
-   28    0.9751
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.279920D+00
-              MO Center=  3.2D-01,  2.7D+00,  1.1D+00, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.818849  2 F  s                 10     -0.251802  2 F  s          
-    11      0.230665  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.016792D+00
-              MO Center=  1.8D-01, -9.0D-01,  1.1D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.496195  6 Cl s                 34      0.448547  6 Cl s          
-    26     -0.403234  6 Cl s                  6      0.295381  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.181773D-01
-              MO Center= -2.4D-02,  2.7D-01, -1.3D-02, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.553481  1 C  s                 34     -0.319608  6 Cl s          
-    30     -0.277211  6 Cl s                 26      0.236961  6 Cl s          
-     2      0.201602  1 C  s                  1     -0.186627  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.149450D-01
-              MO Center= -1.7D-01,  7.6D-01, -2.3D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.327114  1 C  px                 7      0.242082  1 C  px         
-    21      0.239470  4 H  s                  5     -0.232274  1 C  pz         
-    23     -0.218646  5 H  s                  9     -0.175071  1 C  pz         
-    22      0.171925  4 H  s                 24     -0.159503  5 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.093524D-01
-              MO Center=  2.2D-02,  1.0D+00,  2.8D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.318223  1 C  pz                 9      0.261541  1 C  pz         
-    19      0.238796  3 H  s                  3      0.218764  1 C  px         
-     7      0.178179  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.348259D-01
-              MO Center=  2.2D-01, -4.8D-01,  2.7D-01, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.458608  6 Cl py                36      0.421562  6 Cl py         
-    28     -0.218215  6 Cl py                 8     -0.199590  1 C  py         
-    17      0.170461  2 F  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.054594D-01
-              MO Center=  2.8D-01, -1.3D+00,  2.1D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.500534  6 Cl pz                37      0.489748  6 Cl pz         
-    31      0.258027  6 Cl px                35      0.252396  6 Cl px         
-    29     -0.235696  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.039306D-01
-              MO Center=  2.8D-01, -1.4D+00,  1.7D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.504907  6 Cl px                35      0.494419  6 Cl px         
-    33     -0.262357  6 Cl pz                37     -0.257006  6 Cl pz         
-    27     -0.237630  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.839163D-01
-              MO Center=  3.2D-01,  2.7D+00,  1.1D+00, r^2= 5.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.546462  2 F  px                12      0.439625  2 F  px         
-    18     -0.317932  2 F  pz                14     -0.255853  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.776189D-01
-              MO Center=  3.1D-01,  2.5D+00,  1.1D+00, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.475603  2 F  pz                14      0.381191  2 F  pz         
-    16      0.307671  2 F  px                12      0.247747  2 F  px         
-    17     -0.229470  2 F  py                20      0.213961  3 H  s          
-    13     -0.192546  2 F  py                 6     -0.164098  1 C  s          
-
- Vector   18  Occ=2.000000D+00  E=-3.391235D-01
-              MO Center=  2.9D-01,  1.8D+00,  8.8D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.506614  2 F  py                13      0.404679  2 F  py         
-    36     -0.280051  6 Cl py                32     -0.238737  6 Cl py         
-     6      0.219772  1 C  s                 18      0.216959  2 F  pz         
-     9      0.170972  1 C  pz                14      0.170969  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.306744D-01
-              MO Center= -1.4D-02,  4.5D-01,  4.1D-02, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.771209  1 C  py                36      0.441420  6 Cl py         
-     4      0.423175  1 C  py                 6     -0.269024  1 C  s          
-    32      0.245677  6 Cl py                34      0.174219  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 2.986754D-01
-              MO Center= -3.5D-01,  7.9D-01, -4.1D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.087337  1 C  s                 24     -1.335920  5 H  s          
-    22     -1.291280  4 H  s                  9     -0.448885  1 C  pz         
-    20     -0.409615  3 H  s                  7     -0.303408  1 C  px         
-     1     -0.154231  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.496262D-01
-              MO Center= -3.4D-01,  7.8D-01, -5.1D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.577630  4 H  s                 24     -1.525375  5 H  s          
-     7     -1.250926  1 C  px                 9      0.754216  1 C  pz         
-     3     -0.255692  1 C  px                 8     -0.164504  1 C  py         
-     5      0.153919  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 4.113245D-01
-              MO Center=  3.9D-01,  1.1D+00,  8.5D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.118375  3 H  s                  9     -1.197423  1 C  pz         
-     6     -0.735414  1 C  s                  7     -0.658325  1 C  px         
-    22     -0.491965  4 H  s                 24     -0.486525  5 H  s          
-     8     -0.360377  1 C  py                15     -0.284617  2 F  s          
-    17      0.262200  2 F  py                 5     -0.210004  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.359988D-01
-              MO Center=  3.3D-01, -1.8D+00,  1.9D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.724194  6 Cl s                 34     -1.629907  6 Cl s          
-    32     -0.419939  6 Cl py                26     -0.402125  6 Cl s          
-    36      0.339985  6 Cl py                 6     -0.167623  1 C  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.218952D-01
-              MO Center=  2.0D-01, -1.1D+00,  1.4D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.070393  6 Cl pz                37     -0.959084  6 Cl pz         
-     9     -0.506298  1 C  pz                29     -0.312003  6 Cl pz         
-    31      0.283352  6 Cl px                 5      0.275343  1 C  pz         
-    19      0.253209  3 H  s                 35     -0.253758  6 Cl px         
-    21     -0.199010  4 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.243936D-01
-              MO Center=  2.5D-01, -1.0D+00,  1.5D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.058206  6 Cl px                35     -0.948634  6 Cl px         
-     7     -0.530586  1 C  px                27     -0.308326  6 Cl px         
-    33     -0.292160  6 Cl pz                 3      0.265526  1 C  px         
-    23     -0.266670  5 H  s                 37      0.261666  6 Cl pz         
-    21      0.205553  4 H  s                  9      0.166960  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 9.048515D-01
-              MO Center=  1.1D-01, -6.8D-01,  4.8D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.285989  6 Cl py                32     -1.052013  6 Cl py         
-    34      0.810192  6 Cl s                  8      0.663266  1 C  py         
-    30     -0.640621  6 Cl s                  9     -0.331782  1 C  pz         
-    21     -0.311616  4 H  s                 23     -0.298570  5 H  s          
-    28      0.292678  6 Cl py                 7     -0.243312  1 C  px         
-
- Vector   27  Occ=0.000000D+00  E= 9.558912D-01
-              MO Center=  8.5D-02,  3.3D-01,  1.6D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.267429  1 C  px                 9     -0.675231  1 C  pz         
-     3     -0.636363  1 C  px                35     -0.594711  6 Cl px         
-    31      0.488277  6 Cl px                23      0.448679  5 H  s          
-    21     -0.417567  4 H  s                  5      0.334156  1 C  pz         
-    37      0.324526  6 Cl pz                33     -0.267736  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.751375D-01
-              MO Center= -9.6D-02,  1.6D-01, -1.3D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.239454  1 C  pz                 5     -0.678414  1 C  pz         
-     7      0.636000  1 C  px                37     -0.595633  6 Cl pz         
-    33      0.484331  6 Cl pz                19     -0.414178  3 H  s          
-     3     -0.379650  1 C  px                35     -0.343176  6 Cl px         
-    31      0.281609  6 Cl px                21      0.256406  4 H  s          
-
-
- center of mass
- --------------
- x =   0.39995780 y =   0.33835842 z =   0.74388484
-
- moments of inertia (a.u.)
- ------------------
-         860.355627969090           4.466321663065         -10.258564742283
-           4.466321663065          70.853004744596        -160.573229838528
-         -10.258564742283        -160.573229838528         813.941221052090
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.46   1.99  0.42  1.42  1.18  1.45
-    2 F    9     9.78   1.98  0.42  2.47  1.58  3.33
-    3 H    1     0.64   0.42  0.22
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.72   0.48  0.25
-    6 Cl  17    17.68   2.00  1.96  5.91  1.07  2.94  0.95  2.85
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.967376      0.000000     12.920833
-     1   0 1 0     -1.236356      0.000000     12.987179
-     1   0 0 1     -1.960593      0.000000     24.346193
-
-     2   2 0 0    -19.866143      0.000000     14.254375
-     2   1 1 0     -1.401336      0.000000      1.663940
-     2   1 0 1     -1.199445      0.000000     14.664129
-     2   0 2 0    -45.562013      0.000000    392.334609
-     2   0 1 1     -8.077200      0.000000     84.168899
-     2   0 0 2    -23.111297      0.000000     49.103835
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.162620   1.458910  -0.037528   -0.014829   0.015765  -0.027703
-   2 F       0.607020   5.153324   2.139630    0.001704   0.001558   0.003581
-   3 H       0.765733   2.159551   1.685867    0.010520   0.000788   0.017359
-   4 H       0.779637   1.672117  -1.808653    0.000871  -0.003823   0.001858
-   5 H      -2.179241   1.290383  -0.057997   -0.000846  -0.005205   0.001187
-   6 Cl      0.533367  -2.780485   0.323263    0.002580  -0.009083   0.003718
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
-string: finished bead   6 energy=       -595.637706
- string: running bead                     7
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.15006627    1.31627759   -0.03522056     2.000
-     2    0.94374164    5.05543684    2.66707489     1.720
-     3    0.73808156    2.25269283    1.65656520     1.300
-     4    0.76255323    1.65989940   -1.80642553     1.300
-     5   -2.17764239    1.28922870   -0.06019134     1.300
-     6    0.52199856   -2.62334343    0.33634937     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   169 )     169
-    2 (     28,   449 )     449
-    3 (      4,    35 )      35
-    4 (     11,   164 )     164
-    5 (     16,   161 )     161
-    6 (     28,   467 )     467
- number of -cosmo- surface points =      107
- molecular surface =     89.836 angstrom**2
- molecular volume  =     55.311 angstrom**3
- G(cav/disp)       =      1.309 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     229.6s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     229.6s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.889D+04 #integrals = 1.790D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6445526975  2.29D-03  6.87D-04    225.3
-                 2     -595.6445537891  1.13D-04  5.37D-05    225.4
-                 3     -595.6445541071  1.47D-05  8.08D-06    225.5
-                 4     -595.6445541614  2.61D-06  1.48D-06    225.5
-                 5     -595.6445542006  8.03D-07  6.16D-07    225.6
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6445542006
- (electrostatic) solvation energy =       595.6445542006 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.644554200602
-      One-electron energy =  -1004.371064105133
-      Two-electron energy =    320.131166596576
- Nuclear repulsion energy =     82.140578077958
-             COSMO energy =      6.454765229997
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0544
-    2  -25.8368
-    3  -11.2226
-    4  -10.4451
-    5   -7.9086
-    6   -7.9062
-    7   -7.9062
-    8   -1.2637
-    9   -1.0448
-   10   -0.9076
-   11   -0.6033
-   12   -0.5896
-   13   -0.4551
-   14   -0.4215
-   15   -0.4195
-   16   -0.3690
-   17   -0.3664
-   18   -0.3339
-   19    0.1452
-   20    0.3058
-   21    0.3513
-   22    0.4524
-   23    0.7331
-   24    0.8147
-   25    0.8168
-   26    0.8836
-   27    0.9608
-   28    0.9840
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.263703D+00
-              MO Center=  5.0D-01,  2.6D+00,  1.4D+00, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.819838  2 F  s                 10     -0.252038  2 F  s          
-    11      0.230091  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.044821D+00
-              MO Center=  1.9D-01, -9.0D-01,  1.2D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.511773  6 Cl s                 34      0.443400  6 Cl s          
-    26     -0.412074  6 Cl s                  6      0.284663  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.075973D-01
-              MO Center= -4.0D-02,  3.1D-01, -2.8D-02, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.582030  1 C  s                 34     -0.309886  6 Cl s          
-    30     -0.263649  6 Cl s                 26      0.223067  6 Cl s          
-     2      0.194105  1 C  s                  1     -0.189169  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.033238D-01
-              MO Center= -1.9D-01,  6.7D-01, -2.2D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.329751  1 C  px                 7      0.253665  1 C  px         
-    21      0.228053  4 H  s                 23     -0.221440  5 H  s          
-     5     -0.207968  1 C  pz                22      0.170663  4 H  s          
-    24     -0.167141  5 H  s                  9     -0.161215  1 C  pz         
-
- Vector   12  Occ=2.000000D+00  E=-5.896393D-01
-              MO Center=  6.8D-02,  9.3D-01,  3.0D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.317576  1 C  pz                 9      0.277688  1 C  pz         
-    19      0.230166  3 H  s                  3      0.190147  1 C  px         
-     7      0.165356  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.550722D-01
-              MO Center=  2.1D-01, -7.2D-01,  2.0D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.481757  6 Cl py                36      0.418161  6 Cl py         
-    28     -0.228521  6 Cl py                 8     -0.206369  1 C  py         
-     4     -0.175993  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.214925D-01
-              MO Center=  2.8D-01, -1.2D+00,  2.2D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.506501  6 Cl pz                37      0.478643  6 Cl pz         
-    31      0.264696  6 Cl px                35      0.250089  6 Cl px         
-    29     -0.236662  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.194634D-01
-              MO Center=  2.6D-01, -1.3D+00,  1.6D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.510980  6 Cl px                35      0.483527  6 Cl px         
-    33     -0.269717  6 Cl pz                37     -0.255256  6 Cl pz         
-    27     -0.238603  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.689820D-01
-              MO Center=  5.0D-01,  2.7D+00,  1.4D+00, r^2= 4.5D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.567914  2 F  px                12      0.453554  2 F  px         
-    18     -0.292336  2 F  pz                14     -0.233962  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.664288D-01
-              MO Center=  5.0D-01,  2.6D+00,  1.4D+00, r^2= 6.5D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.505015  2 F  pz                14      0.399853  2 F  pz         
-    16      0.286548  2 F  px                17     -0.253119  2 F  py         
-    12      0.227762  2 F  px                13     -0.210360  2 F  py         
-    20      0.155230  3 H  s          
-
- Vector   18  Occ=2.000000D+00  E=-3.338594D-01
-              MO Center=  4.2D-01,  2.1D+00,  1.1D+00, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.508092  2 F  py                13      0.410661  2 F  py         
-     6      0.294541  1 C  s                 18      0.238563  2 F  pz         
-     9      0.230924  1 C  pz                20     -0.202149  3 H  s          
-    14      0.191761  2 F  pz                36     -0.176430  6 Cl py         
-     5      0.154995  1 C  pz                32     -0.150101  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 1.451829D-01
-              MO Center=  1.8D-02,  1.4D-01,  3.8D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.827967  1 C  py                36      0.591995  6 Cl py         
-     6     -0.486927  1 C  s                  4      0.387547  1 C  py         
-    34      0.292977  6 Cl s                 32      0.282436  6 Cl py         
-    30      0.153312  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.058026D-01
-              MO Center= -3.8D-01,  7.8D-01, -4.5D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.030392  1 C  s                 24     -1.369036  5 H  s          
-    22     -1.328161  4 H  s                  9     -0.546440  1 C  pz         
-     7     -0.374993  1 C  px                20     -0.282021  3 H  s          
-     8      0.196640  1 C  py         
-
- Vector   21  Occ=0.000000D+00  E= 3.513297D-01
-              MO Center= -3.4D-01,  7.7D-01, -5.0D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.568013  4 H  s                 24     -1.516785  5 H  s          
-     7     -1.252852  1 C  px                 9      0.761297  1 C  pz         
-     3     -0.248815  1 C  px                 8     -0.164046  1 C  py         
-     5      0.150993  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 4.524178D-01
-              MO Center=  3.9D-01,  1.1D+00,  8.5D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.124789  3 H  s                  9     -1.121115  1 C  pz         
-     6     -0.864198  1 C  s                  7     -0.604636  1 C  px         
-     8     -0.482067  1 C  py                15     -0.368222  2 F  s          
-    22     -0.362008  4 H  s                 24     -0.361815  5 H  s          
-    17      0.332875  2 F  py                 5     -0.202726  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.330928D-01
-              MO Center=  3.3D-01, -1.7D+00,  2.0D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.707039  6 Cl s                 34     -1.658877  6 Cl s          
-    32     -0.475256  6 Cl py                26     -0.390579  6 Cl s          
-    36      0.343014  6 Cl py                 8     -0.169215  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.146637D-01
-              MO Center=  2.3D-01, -1.1D+00,  1.8D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.079648  6 Cl pz                37     -0.981357  6 Cl pz         
-    31      0.347650  6 Cl px                 9     -0.328130  1 C  pz         
-    35     -0.314786  6 Cl px                29     -0.313086  6 Cl pz         
-    19      0.232379  3 H  s                  5      0.225270  1 C  pz         
-    36     -0.185598  6 Cl py                32      0.178304  6 Cl py         
-
- Vector   25  Occ=0.000000D+00  E= 8.167703D-01
-              MO Center=  2.5D-01, -1.1D+00,  1.6D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.069702  6 Cl px                35     -0.970084  6 Cl px         
-     7     -0.381620  1 C  px                33     -0.364868  6 Cl pz         
-    37      0.330460  6 Cl pz                27     -0.310198  6 Cl px         
-    23     -0.233402  5 H  s                  3      0.216448  1 C  px         
-    21      0.193578  4 H  s                 32      0.164292  6 Cl py         
-
- Vector   26  Occ=0.000000D+00  E= 8.836426D-01
-              MO Center=  1.3D-01, -6.6D-01,  7.7D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.410654  6 Cl py                34      1.090831  6 Cl s          
-    32     -1.018783  6 Cl py                 8      0.877993  1 C  py         
-    30     -0.781274  6 Cl s                  4     -0.311085  1 C  py         
-    28      0.281534  6 Cl py                21     -0.247165  4 H  s          
-    35     -0.245152  6 Cl px                23     -0.241862  5 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.607858D-01
-              MO Center=  6.8D-02,  3.6D-01,  1.6D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.272800  1 C  px                 9     -0.740510  1 C  pz         
-     3     -0.639997  1 C  px                35     -0.565456  6 Cl px         
-    23      0.460600  5 H  s                 21     -0.450613  4 H  s          
-    31      0.411321  6 Cl px                 5      0.370311  1 C  pz         
-    37      0.336485  6 Cl pz                33     -0.246391  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.840073D-01
-              MO Center= -1.2D-01,  2.5D-01, -1.7D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.241780  1 C  pz                 5     -0.700274  1 C  pz         
-     7      0.698354  1 C  px                37     -0.566943  6 Cl pz         
-     3     -0.418178  1 C  px                33      0.406996  6 Cl pz         
-    19     -0.391957  3 H  s                 35     -0.342547  6 Cl px         
-    21      0.299323  4 H  s                 23      0.291222  5 H  s          
-
-
- center of mass
- --------------
- x =   0.48847392 y =   0.36740829 z =   0.89573728
-
- moments of inertia (a.u.)
- ------------------
-         837.063743626028         -28.126001039876         -23.812153220476
-         -28.126001039876         105.987876478830        -202.704180344019
-         -23.812153220476        -202.704180344019         763.420216246523
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.59   1.99  0.39  1.45  1.22  1.53
-    2 F    9     9.81   1.98  0.42  2.47  1.58  3.36
-    3 H    1     0.63   0.39  0.23
-    4 H    1     0.73   0.48  0.26
-    5 H    1     0.73   0.48  0.26
-    6 Cl  17    17.51   2.00  1.96  5.91  1.09  2.95  0.92  2.68
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.162650      0.000000     15.790245
-     1   0 1 0     -1.970172      0.000000     14.001580
-     1   0 0 1     -2.414966      0.000000     29.300238
-
-     2   2 0 0    -20.278417      0.000000     18.651535
-     2   1 1 0     -3.153187      0.000000     18.595531
-     2   1 0 1     -2.277814      0.000000     25.645995
-     2   0 2 0    -44.033130      0.000000    366.897319
-     2   0 1 1    -10.617476      0.000000    106.726427
-     2   0 0 2    -25.431452      0.000000     71.961269
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.150066   1.316278  -0.035221   -0.013104   0.014344  -0.023290
-   2 F       0.943742   5.055437   2.667075   -0.001062   0.004899  -0.001467
-   3 H       0.738082   2.252693   1.656565    0.010594  -0.004765   0.016114
-   4 H       0.762553   1.659899  -1.806426    0.001793   0.000190   0.003203
-   5 H      -2.177642   1.289229  -0.060191   -0.000469  -0.001247   0.003133
-   6 Cl      0.521999  -2.623343   0.336349    0.002249  -0.013420   0.002306
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
-string: finished bead   7 energy=       -595.644554
- string: running bead                     8
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.13923075    1.25433242   -0.02290702     2.000
-     2    1.35646811    4.83961777    3.28798586     1.720
-     3    0.71754698    2.28079824    1.63170295     1.300
-     4    0.74511993    1.65401184   -1.80490800     1.300
-     5   -2.16966609    1.28818972   -0.07197124     1.300
-     6    0.53596529   -2.48735235    0.38264066     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   177 )     177
-    2 (     29,   475 )     475
-    3 (      4,    14 )      14
-    4 (     11,   167 )     167
-    5 (     16,   160 )     160
-    6 (     28,   465 )     465
- number of -cosmo- surface points =      109
- molecular surface =     91.179 angstrom**2
- molecular volume  =     56.210 angstrom**3
- G(cav/disp)       =      1.316 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     230.5s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     230.5s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.858D+04 #integrals = 1.791D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6507468127  5.51D-03  2.46D-03    226.2
-                 2     -595.6507499880  1.62D-04  8.14D-05    226.3
-                 3     -595.6507502117  2.05D-05  1.07D-05    226.4
-                 4     -595.6507503302  2.09D-06  9.72D-07    226.4
-                 5     -595.6507503710  1.10D-07  5.25D-08    226.5
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6507503710
- (electrostatic) solvation energy =       595.6507503710 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.650750371034
-      One-electron energy =  -1005.483292212761
-      Two-electron energy =    320.616405601806
- Nuclear repulsion energy =     82.747572805941
-             COSMO energy =      6.468563433980
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0681
-    2  -25.8267
-    3  -11.2152
-    4  -10.4599
-    5   -7.9236
-    6   -7.9206
-    7   -7.9206
-    8   -1.2525
-    9   -1.0668
-   10   -0.9040
-   11   -0.5986
-   12   -0.5861
-   13   -0.4728
-   14   -0.4298
-   15   -0.4278
-   16   -0.3601
-   17   -0.3595
-   18   -0.3325
-   19    0.1592
-   20    0.3091
-   21    0.3489
-   22    0.4739
-   23    0.7317
-   24    0.8111
-   25    0.8127
-   26    0.8706
-   27    0.9598
-   28    0.9854
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.252542D+00
-              MO Center=  7.1D-01,  2.5D+00,  1.7D+00, r^2= 3.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.821295  2 F  s                 10     -0.252416  2 F  s          
-    11      0.230288  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.066823D+00
-              MO Center=  1.9D-01, -8.3D-01,  1.4D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.513128  6 Cl s                 34      0.427955  6 Cl s          
-    26     -0.410427  6 Cl s                  6      0.295585  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.040417D-01
-              MO Center= -3.3D-02,  2.9D-01, -1.6D-02, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.592720  1 C  s                 34     -0.318977  6 Cl s          
-    30     -0.270922  6 Cl s                 26      0.226627  6 Cl s          
-     1     -0.187821  1 C  s                  2      0.186502  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-5.986089D-01
-              MO Center= -1.8D-01,  6.0D-01, -2.0D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.326794  1 C  px                 7      0.260008  1 C  px         
-    21      0.219857  4 H  s                 23     -0.218183  5 H  s          
-     5     -0.196875  1 C  pz                22      0.166846  4 H  s          
-    24     -0.166275  5 H  s                  9     -0.157087  1 C  pz         
-
- Vector   12  Occ=2.000000D+00  E=-5.860594D-01
-              MO Center=  8.2D-02,  8.1D-01,  2.9D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.317480  1 C  pz                 9      0.285233  1 C  pz         
-    19      0.226631  3 H  s                  3      0.179544  1 C  px         
-     7      0.160707  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.728134D-01
-              MO Center=  2.0D-01, -7.3D-01,  1.7D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.485352  6 Cl py                36      0.394740  6 Cl py         
-    28     -0.229356  6 Cl py                 8     -0.222659  1 C  py         
-     4     -0.205779  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.298055D-01
-              MO Center=  2.9D-01, -1.1D+00,  2.7D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.503995  6 Cl pz                37      0.466947  6 Cl pz         
-    31      0.266714  6 Cl px                35      0.246963  6 Cl px         
-    29     -0.234300  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.277901D-01
-              MO Center=  2.5D-01, -1.2D+00,  1.8D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.509109  6 Cl px                35      0.472799  6 Cl px         
-    33     -0.275868  6 Cl pz                37     -0.256222  6 Cl pz         
-    27     -0.236562  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.601386D-01
-              MO Center=  7.2D-01,  2.6D+00,  1.7D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.573349  2 F  px                12      0.456772  2 F  px         
-    18     -0.287953  2 F  pz                14     -0.229791  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.594587D-01
-              MO Center=  7.2D-01,  2.5D+00,  1.7D+00, r^2= 4.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.457177  2 F  pz                17     -0.368849  2 F  py         
-    14      0.361437  2 F  pz                13     -0.297848  2 F  py         
-    16      0.257886  2 F  px                12      0.204265  2 F  px         
-
- Vector   18  Occ=2.000000D+00  E=-3.325389D-01
-              MO Center=  6.1D-01,  2.2D+00,  1.5D+00, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.457972  2 F  py                13      0.374104  2 F  py         
-     6      0.317557  1 C  s                 18      0.313911  2 F  pz         
-    20     -0.270115  3 H  s                 14      0.256749  2 F  pz         
-     9      0.238281  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.592027D-01
-              MO Center=  4.4D-02, -6.7D-04,  5.4D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.865868  1 C  py                36      0.702940  6 Cl py         
-     6     -0.669310  1 C  s                 34      0.398776  6 Cl s          
-     4      0.359509  1 C  py                32      0.298256  6 Cl py         
-    30      0.153028  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.090886D-01
-              MO Center= -3.8D-01,  7.7D-01, -4.6D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.980294  1 C  s                 24     -1.379215  5 H  s          
-    22     -1.346953  4 H  s                  9     -0.609351  1 C  pz         
-     7     -0.413406  1 C  px                 8      0.252880  1 C  py         
-    20     -0.207619  3 H  s                 30      0.166462  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.488525D-01
-              MO Center= -3.5D-01,  7.7D-01, -4.9D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.542888  4 H  s                 24     -1.507122  5 H  s          
-     7     -1.246463  1 C  px                 9      0.754262  1 C  pz         
-     3     -0.245357  1 C  px                 8     -0.162374  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.738779D-01
-              MO Center=  3.6D-01,  1.1D+00,  8.2D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.094962  3 H  s                  9     -1.085164  1 C  pz         
-     6     -0.910899  1 C  s                  7     -0.579722  1 C  px         
-     8     -0.529635  1 C  py                15     -0.357007  2 F  s          
-    24     -0.307295  5 H  s                 22     -0.304777  4 H  s          
-    17      0.301418  2 F  py                 5     -0.205575  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.316868D-01
-              MO Center=  3.5D-01, -1.7D+00,  2.4D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.699090  6 Cl s                 34     -1.692764  6 Cl s          
-    32     -0.499600  6 Cl py                26     -0.383171  6 Cl s          
-    36      0.324069  6 Cl py                 8     -0.229188  1 C  py         
-    28      0.150886  6 Cl py         
-
- Vector   24  Occ=0.000000D+00  E= 8.111397D-01
-              MO Center=  2.6D-01, -1.1D+00,  2.2D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.080908  6 Cl pz                37     -0.993520  6 Cl pz         
-    31      0.372251  6 Cl px                35     -0.338914  6 Cl px         
-    29     -0.312267  6 Cl pz                36     -0.249190  6 Cl py         
-     9     -0.240228  1 C  pz                32      0.230621  6 Cl py         
-    19      0.220414  3 H  s                  5      0.189173  1 C  pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.127043D-01
-              MO Center=  2.6D-01, -1.1D+00,  1.8D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.074822  6 Cl px                35     -0.985219  6 Cl px         
-    33     -0.401643  6 Cl pz                37      0.368450  6 Cl pz         
-    27     -0.310557  6 Cl px                 7     -0.294862  1 C  px         
-    23     -0.213927  5 H  s                  3      0.186079  1 C  px         
-    21      0.183238  4 H  s                 32      0.169799  6 Cl py         
-
- Vector   26  Occ=0.000000D+00  E= 8.705614D-01
-              MO Center=  1.5D-01, -7.2D-01,  1.1D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.491592  6 Cl py                34      1.261064  6 Cl s          
-    32     -1.005221  6 Cl py                 8      0.973126  1 C  py         
-    30     -0.849938  6 Cl s                  4     -0.318242  1 C  py         
-    35     -0.308669  6 Cl px                 6     -0.304203  1 C  s          
-    28      0.278100  6 Cl py                31      0.222255  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.598326D-01
-              MO Center=  6.2D-02,  3.9D-01,  1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.274820  1 C  px                 9     -0.737116  1 C  pz         
-     3     -0.651805  1 C  px                35     -0.556462  6 Cl px         
-    23      0.473672  5 H  s                 21     -0.461898  4 H  s          
-     5      0.374708  1 C  pz                31      0.368068  6 Cl px         
-    37      0.327182  6 Cl pz                33     -0.217950  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.853553D-01
-              MO Center= -1.3D-01,  3.2D-01, -1.7D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.282029  1 C  pz                 7      0.720653  1 C  px         
-     5     -0.716983  1 C  pz                37     -0.547855  6 Cl pz         
-     3     -0.422397  1 C  px                19     -0.390414  3 H  s          
-    33      0.354547  6 Cl pz                21      0.325875  4 H  s          
-    35     -0.317193  6 Cl px                23      0.314042  5 H  s          
-
-
- center of mass
- --------------
- x =   0.61065474 y =   0.36644059 z =   1.09181336
-
- moments of inertia (a.u.)
- ------------------
-         814.862655346915         -60.643263355330         -45.927932095283
-         -60.643263355330         159.576997860807        -241.733450774259
-         -45.927932095283        -241.733450774259         705.947752845858
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.68   1.99  0.37  1.49  1.24  1.59
-    2 F    9     9.81   1.98  0.42  2.47  1.57  3.36
-    3 H    1     0.65   0.40  0.25
-    4 H    1     0.74   0.47  0.26
-    5 H    1     0.74   0.47  0.26
-    6 Cl  17    17.39   2.00  1.96  5.91  1.10  2.96  0.91  2.56
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.484082      0.000000     19.777239
-     1   0 1 0     -2.299220      0.000000     14.020564
-     1   0 0 1     -2.991225      0.000000     35.714145
-
-     2   2 0 0    -21.066412      0.000000     27.337291
-     2   1 1 0     -4.896813      0.000000     35.446023
-     2   1 0 1     -3.981185      0.000000     43.628068
-     2   0 2 0    -41.784374      0.000000    335.012098
-     2   0 1 1    -12.962346      0.000000    127.504532
-     2   0 0 2    -28.692599      0.000000    105.715171
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.139231   1.254332  -0.022907   -0.007819   0.003503  -0.014337
-   2 F       1.356468   4.839618   3.287986   -0.000434   0.007515   0.000628
-   3 H       0.717547   2.280798   1.631703    0.006790  -0.003355   0.010013
-   4 H       0.745120   1.654012  -1.804908    0.001771   0.001402   0.001420
-   5 H      -2.169666   1.288190  -0.071971   -0.000751   0.000133   0.002313
-   6 Cl      0.535965  -2.487352   0.382641    0.000444  -0.009198  -0.000038
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
-string: finished bead   8 energy=       -595.650750
- string: running bead                     9
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.13786708    1.25205470   -0.02006695     2.000
-     2    1.78537511    4.57082268    3.94726468     1.720
-     3    0.69707916    2.28262200    1.60297040     1.300
-     4    0.72761741    1.65051535   -1.81064734     1.300
-     5   -2.16688246    1.29272414   -0.08917764     1.300
-     6    0.58945438   -2.37293811    0.46878728     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   194 )     194
-    2 (     29,   494 )     494
-    3 (      0,     0 )       0
-    4 (     11,   168 )     168
-    5 (     16,   162 )     162
-    6 (     28,   461 )     461
- number of -cosmo- surface points =      106
- molecular surface =     92.922 angstrom**2
- molecular volume  =     57.349 angstrom**3
- G(cav/disp)       =      1.325 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     231.4s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     231.4s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 109 long, buffer is 106
-rtdb_seq_get: "cosmo:qrawe" is 109 long, buffer is 106
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.817D+04 #integrals = 1.768D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6521573923  6.63D-03  3.27D-03    227.1
-                 2     -595.6521610233  1.68D-04  8.80D-05    227.2
-                 3     -595.6521606776  1.79D-05  9.78D-06    227.3
-                 4     -595.6521608734  2.13D-06  1.42D-06    227.3
-                 5     -595.6521609061  4.47D-07  1.97D-07    227.4
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6521609061
- (electrostatic) solvation energy =       595.6521609061 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.652160906065
-      One-electron energy =  -1004.904503198670
-      Two-electron energy =    320.287247359227
- Nuclear repulsion energy =     82.515304102097
-             COSMO energy =      6.449790831280
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0755
-    2  -25.8137
-    3  -11.2192
-    4  -10.4681
-    5   -7.9319
-    6   -7.9286
-    7   -7.9286
-    8   -1.2385
-    9   -1.0814
-   10   -0.9078
-   11   -0.6019
-   12   -0.5933
-   13   -0.4841
-   14   -0.4332
-   15   -0.4325
-   16   -0.3487
-   17   -0.3486
-   18   -0.3294
-   19    0.1647
-   20    0.3092
-   21    0.3451
-   22    0.4581
-   23    0.7302
-   24    0.8093
-   25    0.8096
-   26    0.8644
-   27    0.9546
-   28    0.9785
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.238495D+00
-              MO Center=  9.4D-01,  2.4D+00,  2.1D+00, r^2= 3.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.826227  2 F  s                 10     -0.253067  2 F  s          
-    11      0.230068  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.081440D+00
-              MO Center=  2.1D-01, -7.5D-01,  1.7D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.509382  6 Cl s                 34      0.412914  6 Cl s          
-    26     -0.405629  6 Cl s                  6      0.310807  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.078115D-01
-              MO Center= -1.6D-02,  2.7D-01,  5.2D-03, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.591069  1 C  s                 34     -0.331053  6 Cl s          
-    30     -0.283325  6 Cl s                 26      0.235200  6 Cl s          
-     1     -0.185778  1 C  s                  2      0.183138  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.019235D-01
-              MO Center= -1.6D-01,  5.8D-01, -1.9D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.321035  1 C  px                 7      0.259570  1 C  px         
-    21      0.219291  4 H  s                 23     -0.212149  5 H  s          
-     5     -0.203969  1 C  pz                 9     -0.166231  1 C  pz         
-    22      0.162743  4 H  s                 24     -0.158352  5 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-5.932836D-01
-              MO Center=  5.6D-02,  7.2D-01,  2.4D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.316592  1 C  pz                 9      0.282836  1 C  pz         
-    19      0.229799  3 H  s                  3      0.189359  1 C  px         
-     7      0.167979  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.841097D-01
-              MO Center=  2.1D-01, -7.0D-01,  1.9D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.480857  6 Cl py                36      0.373150  6 Cl py         
-     8     -0.236888  1 C  py                28     -0.226653  6 Cl py         
-     4     -0.225156  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.332354D-01
-              MO Center=  3.1D-01, -1.0D+00,  2.9D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.517003  6 Cl pz                37      0.474599  6 Cl pz         
-    29     -0.239611  6 Cl pz                31      0.237310  6 Cl px         
-    35      0.217752  6 Cl px         
-
- Vector   15  Occ=2.000000D+00  E=-4.324724D-01
-              MO Center=  2.7D-01, -1.1D+00,  2.1D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.520494  6 Cl px                35      0.478567  6 Cl px         
-    33     -0.252439  6 Cl pz                27     -0.241196  6 Cl px         
-    37     -0.232181  6 Cl pz         
-
- Vector   16  Occ=2.000000D+00  E=-3.486651D-01
-              MO Center=  9.4D-01,  2.4D+00,  2.1D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.594461  2 F  px                12      0.472334  2 F  px         
-    18     -0.246742  2 F  pz                14     -0.196307  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.485746D-01
-              MO Center=  9.4D-01,  2.4D+00,  2.1D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.482268  2 F  py                18     -0.401778  2 F  pz         
-    13      0.384046  2 F  py                14     -0.318438  2 F  pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.294473D-01
-              MO Center=  8.5D-01,  2.2D+00,  1.9D+00, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.400684  2 F  pz                17      0.385930  2 F  py         
-    14      0.327046  2 F  pz                13      0.314402  2 F  py         
-    20     -0.313809  3 H  s                  6      0.306283  1 C  s          
-     9      0.213386  1 C  pz                16      0.184571  2 F  px         
-    12      0.150739  2 F  px         
-
- Vector   19  Occ=0.000000D+00  E= 1.646825D-01
-              MO Center=  6.5D-02, -4.7D-02,  7.7D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.877500  1 C  py                 6     -0.781904  1 C  s          
-    36      0.758966  6 Cl py                34      0.461937  6 Cl s          
-     4      0.344233  1 C  py                32      0.303899  6 Cl py         
-     7     -0.155282  1 C  px                35     -0.151339  6 Cl px         
-
- Vector   20  Occ=0.000000D+00  E= 3.092234D-01
-              MO Center= -3.8D-01,  7.7D-01, -4.7D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.966890  1 C  s                 24     -1.382220  5 H  s          
-    22     -1.351999  4 H  s                  9     -0.628590  1 C  pz         
-     7     -0.425311  1 C  px                 8      0.268869  1 C  py         
-    20     -0.194090  3 H  s                 30      0.175782  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.451195D-01
-              MO Center= -3.5D-01,  7.6D-01, -4.9D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.535168  4 H  s                 24     -1.502289  5 H  s          
-     7     -1.242938  1 C  px                 9      0.750298  1 C  pz         
-     3     -0.243902  1 C  px                 8     -0.158354  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.581188D-01
-              MO Center=  3.5D-01,  1.2D+00,  8.0D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.027138  3 H  s                  9     -1.074910  1 C  pz         
-     6     -0.887270  1 C  s                  7     -0.571505  1 C  px         
-     8     -0.519823  1 C  py                22     -0.318146  4 H  s          
-    24     -0.314838  5 H  s                 15     -0.267155  2 F  s          
-     5     -0.212634  1 C  pz                17      0.207978  2 F  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.302456D-01
-              MO Center=  3.8D-01, -1.6D+00,  3.0D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34     -1.714721  6 Cl s                 30      1.697209  6 Cl s          
-    32     -0.504273  6 Cl py                26     -0.379928  6 Cl s          
-    36      0.307137  6 Cl py                 8     -0.255980  1 C  py         
-    28      0.152591  6 Cl py         
-
- Vector   24  Occ=0.000000D+00  E= 8.092832D-01
-              MO Center=  2.8D-01, -1.1D+00,  2.5D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.123417  6 Cl pz                37     -1.037314  6 Cl pz         
-    29     -0.323922  6 Cl pz                36     -0.259484  6 Cl py         
-    32      0.244690  6 Cl py                 9     -0.238056  1 C  pz         
-    31      0.229314  6 Cl px                35     -0.208394  6 Cl px         
-    19      0.205977  3 H  s                  5      0.178618  1 C  pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.095953D-01
-              MO Center=  2.8D-01, -1.0D+00,  2.2D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.114956  6 Cl px                35     -1.026966  6 Cl px         
-    27     -0.321588  6 Cl px                 7     -0.273352  1 C  px         
-    33     -0.267114  6 Cl pz                37      0.246135  6 Cl pz         
-    23     -0.216315  5 H  s                 32      0.207960  6 Cl py         
-    36     -0.205105  6 Cl py                 3      0.182648  1 C  px         
-
- Vector   26  Occ=0.000000D+00  E= 8.644115D-01
-              MO Center=  1.9D-01, -7.3D-01,  1.6D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.523072  6 Cl py                34      1.334001  6 Cl s          
-     8      0.996499  1 C  py                32     -0.999946  6 Cl py         
-    30     -0.873406  6 Cl s                 35     -0.349161  6 Cl px         
-     6     -0.347347  1 C  s                  4     -0.308750  1 C  py         
-    28      0.277279  6 Cl py                37     -0.263968  6 Cl pz         
-
- Vector   27  Occ=0.000000D+00  E= 9.546298D-01
-              MO Center=  6.2D-02,  4.1D-01,  1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.269094  1 C  px                 9     -0.744915  1 C  pz         
-     3     -0.652038  1 C  px                35     -0.557320  6 Cl px         
-    23      0.472411  5 H  s                 21     -0.467893  4 H  s          
-     5      0.380921  1 C  pz                31      0.352630  6 Cl px         
-    37      0.329513  6 Cl pz                33     -0.208873  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.784743D-01
-              MO Center= -1.2D-01,  3.5D-01, -1.5D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.322559  1 C  pz                 7      0.746986  1 C  px         
-     5     -0.714178  1 C  pz                37     -0.538467  6 Cl pz         
-    19     -0.427527  3 H  s                  3     -0.416089  1 C  px         
-    33      0.327667  6 Cl pz                21      0.316833  4 H  s          
-    23      0.310641  5 H  s                 35     -0.305684  6 Cl px         
-
-
- center of mass
- --------------
- x =   0.75560032 y =   0.35005881 z =   1.31676663
-
- moments of inertia (a.u.)
- ------------------
-         803.847003060738         -85.797778550397         -74.935284830188
-         -85.797778550397         229.285537718908        -272.331418902182
-         -74.935284830188        -272.331418902182         653.168011580320
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.70   1.99  0.37  1.51  1.24  1.60
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.38
-    3 H    1     0.68   0.42  0.27
-    4 H    1     0.73   0.47  0.26
-    5 H    1     0.73   0.47  0.26
-    6 Cl  17    17.32   2.00  1.96  5.91  1.10  2.97  0.90  2.49
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.905141      0.000000     24.519712
-     1   0 1 0     -2.418329      0.000000     13.535646
-     1   0 0 1     -3.703498      0.000000     43.077509
-
-     2   2 0 0    -22.208693      0.000000     40.419609
-     2   1 1 0     -6.505260      0.000000     48.622366
-     2   1 0 1     -6.348794      0.000000     68.133497
-     2   0 2 0    -39.660105      0.000000    302.767525
-     2   0 1 1    -15.226675      0.000000    143.873811
-     2   0 0 2    -33.034539      0.000000    149.822358
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.137867   1.252055  -0.020067   -0.004757  -0.002548  -0.010622
-   2 F       1.785375   4.570823   3.947265    0.002415   0.008194   0.006404
-   3 H       0.697079   2.282622   1.602970    0.002934  -0.001154   0.004108
-   4 H       0.727617   1.650515  -1.810647    0.000370   0.000214   0.000679
-   5 H      -2.166882   1.292724  -0.089178   -0.000511   0.000011   0.000746
-   6 Cl      0.589454  -2.372938   0.468787   -0.000453  -0.004716  -0.001315
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
-string: finished bead   9 energy=       -595.652161
- string: gmax,grms,xrms,xmax=   4.8254310308604650E-002   1.2346666358569579E-002   2.8526500800752494E-003   4.9885278686899459E-002
- string: switching to fixed  point, stepsize=  0.10000000000000001     
-@zts     5   0.002853   0.049885   -595.7626426   -595.6377064   -595.6466434   -595.6377064   -595.6808437    232.3
- string: Path Energy #                    5
- string:                     1  -595.76264263441408     
- string:                     2  -595.75709765295994     
- string:                     3  -595.73016756710842     
- string:                     4  -595.68179976897034     
- string:                     5  -595.64491457009649     
- string:                     6  -595.63770644273347     
- string:                     7  -595.64455420060165     
- string:                     8  -595.65075037103384     
- string:                     9  -595.65216090606532     
- string:                    10  -595.64664337884915     
- string: iteration #                    6
- string: Fixed Point step
- string: <g|s>=   2.7439230630570107E-003
- string: <s|s>=   2.7439230630570107E-003
- string: running bead                     2
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.24569376    2.29985544    0.02163212     2.000
-     2   -0.41938770    4.95441029    0.37451204     1.720
-     3    0.80758769    1.78620528    1.67780201     1.300
-     4    0.76888499    1.74180535   -1.68350289     1.300
-     5   -2.07108299    1.34529648   -0.00847314     1.300
-     6    0.58003900   -3.41914893    0.29033133     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   170 )     170
-    2 (     23,   358 )     358
-    3 (     10,   134 )     134
-    4 (     10,   143 )     143
-    5 (     14,   136 )     136
-    6 (     28,   507 )     507
- number of -cosmo- surface points =      105
- molecular surface =     89.687 angstrom**2
- molecular volume  =     55.350 angstrom**3
- G(cav/disp)       =      1.308 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     232.4s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     232.4s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 105
-rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 105
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.819D+04 #integrals = 1.684D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7571930632  4.32D-03  1.31D-03    228.0
-                 2     -595.7571932063  5.46D-05  2.02D-05    228.1
-                 3     -595.7571935640  4.25D-06  1.96D-06    228.2
-                 4     -595.7571934262  1.57D-06  4.62D-07    228.2
-                 5     -595.7571934856  1.65D-06  6.23D-07    228.3
-                 6     -595.7571935263  7.18D-07  3.39D-07    228.4
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7571935263
- (electrostatic) solvation energy =       595.7571935263 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.757193526330
-      One-electron energy =  -1003.248309619549
-      Two-electron energy =    319.051769885851
- Nuclear repulsion energy =     81.898075209219
-             COSMO energy =      6.541270998149
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9722
-    2  -26.1097
-    3  -11.2225
-    4  -10.3611
-    5   -7.8240
-    6   -7.8240
-    7   -7.8239
-    8   -1.5388
-    9   -0.9467
-   10   -0.9230
-   11   -0.6635
-   12   -0.6538
-   13   -0.6227
-   14   -0.5018
-   15   -0.5011
-   16   -0.3625
-   17   -0.3623
-   18   -0.3589
-   19    0.3032
-   20    0.3415
-   21    0.3644
-   22    0.3889
-   23    0.7441
-   24    0.8692
-   25    0.8728
-   26    0.8829
-   27    0.9598
-   28    0.9635
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    9  Occ=2.000000D+00  E=-9.466901D-01
-              MO Center=  2.0D-01, -1.1D+00,  1.2D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.486043  6 Cl s                 30      0.481459  6 Cl s          
-    26     -0.402943  6 Cl s                  6      0.270449  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.229564D-01
-              MO Center= -2.0D-02,  5.4D-01,  6.7D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.502769  1 C  s                 34     -0.289221  6 Cl s          
-    30     -0.274020  6 Cl s                 15     -0.248757  2 F  s          
-    26      0.232269  6 Cl s                  2      0.184701  1 C  s          
-     1     -0.174218  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.635424D-01
-              MO Center= -1.7D-01,  2.0D+00,  1.2D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.334821  2 F  pz                14      0.311450  2 F  pz         
-     5      0.224501  1 C  pz                16      0.218738  2 F  px         
-     9      0.208905  1 C  pz                12      0.202652  2 F  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.538033D-01
-              MO Center= -2.1D-01,  2.0D+00,  6.6D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.371346  2 F  px                12      0.344580  2 F  px         
-     7      0.221482  1 C  px                18     -0.220371  2 F  pz         
-     3      0.212273  1 C  px                14     -0.204482  2 F  pz         
-
- Vector   13  Occ=2.000000D+00  E=-6.226546D-01
-              MO Center= -1.7D-01,  2.1D+00,  1.7D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.459916  2 F  py                13      0.387816  2 F  py         
-     4     -0.266712  1 C  py                18      0.178390  2 F  pz         
-    14      0.156380  2 F  pz         
-
- Vector   14  Occ=2.000000D+00  E=-5.017887D-01
-              MO Center= -2.7D-01,  1.6D+00, -5.6D-02, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.384737  2 F  px                12      0.321830  2 F  px         
-     3     -0.280920  1 C  px                24      0.234560  5 H  s          
-    23      0.212608  5 H  s                 22     -0.209461  4 H  s          
-    21     -0.189227  4 H  s                 18     -0.170107  2 F  pz         
-     7     -0.150182  1 C  px         
-
- Vector   15  Occ=2.000000D+00  E=-5.010701D-01
-              MO Center= -2.8D-02,  1.7D+00,  2.3D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.384357  2 F  pz                14      0.322443  2 F  pz         
-     5     -0.279836  1 C  pz                19     -0.234591  3 H  s          
-    20     -0.224435  3 H  s                 16      0.186170  2 F  px         
-     9     -0.161765  1 C  pz                12      0.156043  2 F  px         
-
- Vector   16  Occ=2.000000D+00  E=-3.625133D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.5D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.580134  6 Cl pz                33      0.548933  6 Cl pz         
-    29     -0.262777  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.623320D-01
-              MO Center=  3.0D-01, -1.8D+00,  1.5D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.581145  6 Cl px                31      0.550261  6 Cl px         
-    27     -0.263372  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.589100D-01
-              MO Center=  3.0D-01, -1.8D+00,  1.5D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.575253  6 Cl py                32      0.552482  6 Cl py         
-    28     -0.263581  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 3.031626D-01
-              MO Center= -3.9D-02,  9.8D-01,  1.1D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.848217  1 C  s                 20     -1.180058  3 H  s          
-    22     -0.944736  4 H  s                 24     -0.940867  5 H  s          
-     8     -0.891892  1 C  py                15      0.268254  2 F  s          
-     4     -0.208350  1 C  py                 7      0.178598  1 C  px         
-
- Vector   20  Occ=0.000000D+00  E= 3.414505D-01
-              MO Center= -2.1D-01,  1.0D+00, -2.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.046463  1 C  s                 22     -1.007042  4 H  s          
-    24     -0.913394  5 H  s                  9     -0.834639  1 C  pz         
-    20      0.803311  3 H  s                  7     -0.489215  1 C  px         
-    15     -0.394396  2 F  s                  8      0.333030  1 C  py         
-    17      0.331488  2 F  py                 5     -0.186046  1 C  pz         
-
- Vector   21  Occ=0.000000D+00  E= 3.644454D-01
-              MO Center= -3.6D-01,  8.3D-01, -3.7D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.495844  5 H  s                 22      1.411937  4 H  s          
-     7     -1.187817  1 C  px                 9      0.637508  1 C  pz         
-     3     -0.286208  1 C  px                 8     -0.165581  1 C  py         
-    16      0.160194  2 F  px                 5      0.154846  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.889103D-01
-              MO Center=  2.1D-01,  1.1D+00,  5.6D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.514783  3 H  s                  9     -0.939735  1 C  pz         
-     6     -0.869640  1 C  s                  8     -0.648278  1 C  py         
-    15      0.548329  2 F  s                  7     -0.429252  1 C  px         
-    22     -0.426316  4 H  s                 17     -0.421471  2 F  py         
-    24     -0.362735  5 H  s                  5     -0.205316  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.441415D-01
-              MO Center=  2.9D-01, -1.7D+00,  1.4D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.745721  6 Cl s                 34     -1.610209  6 Cl s          
-    26     -0.416688  6 Cl s                  6     -0.397519  1 C  s          
-     4     -0.257063  1 C  py                32     -0.198545  6 Cl py         
-    20      0.187863  3 H  s                 36      0.178213  6 Cl py         
-
- Vector   24  Occ=0.000000D+00  E= 8.691649D-01
-              MO Center=  2.5D-01, -1.5D+00,  1.6D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.845119  6 Cl pz                31      0.801681  6 Cl px         
-    37      0.781421  6 Cl pz                35     -0.741716  6 Cl px         
-     9      0.359646  1 C  pz                 7     -0.336598  1 C  px         
-    21      0.247085  4 H  s                 29      0.245599  6 Cl pz         
-    27     -0.232941  6 Cl px                32      0.167807  6 Cl py         
-
- Vector   25  Occ=0.000000D+00  E= 8.728412D-01
-              MO Center=  2.8D-01, -1.5D+00,  1.3D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.866551  6 Cl px                35     -0.802859  6 Cl px         
-    33      0.798708  6 Cl pz                37     -0.740893  6 Cl pz         
-     9     -0.341631  1 C  pz                 7     -0.337999  1 C  px         
-    27     -0.251673  6 Cl px                29     -0.231911  6 Cl pz         
-    23     -0.198683  5 H  s                 19      0.179701  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 8.828680D-01
-              MO Center=  1.8D-01, -9.6D-01,  1.1D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.027087  6 Cl py                36     -0.924782  6 Cl py         
-     4     -0.507248  1 C  py                 8      0.382569  1 C  py         
-     6     -0.342877  1 C  s                 28     -0.299998  6 Cl py         
-    33      0.224888  6 Cl pz                20      0.214699  3 H  s          
-    37     -0.213083  6 Cl pz                19      0.163825  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.598101D-01
-              MO Center= -1.6D-01,  1.0D+00, -1.2D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.194062  1 C  pz                 7      0.799102  1 C  px         
-     5     -0.636520  1 C  pz                19     -0.513037  3 H  s          
-     3     -0.438219  1 C  px                23      0.305104  5 H  s          
-    37     -0.303553  6 Cl pz                33      0.301820  6 Cl pz         
-    21      0.238217  4 H  s                 31      0.193781  6 Cl px         
-
- Vector   28  Occ=0.000000D+00  E= 9.635060D-01
-              MO Center= -5.7D-02,  9.7D-01,  1.3D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.100083  1 C  px                 9     -0.761811  1 C  pz         
-     3     -0.614527  1 C  px                21     -0.483287  4 H  s          
-    23      0.442953  5 H  s                  5      0.423133  1 C  pz         
-    35     -0.330263  6 Cl px                31      0.327001  6 Cl px         
-    37      0.231478  6 Cl pz                33     -0.229697  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.12855055 y =   0.10250462 z =   0.25384547
-
- moments of inertia (a.u.)
- ------------------
-         952.854324115325         116.521147969598          -0.668508465387
-         116.521147969598          27.132822489816           0.606389876982
-          -0.668508465387           0.606389876982         966.255529012867
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.19   1.99  0.38  1.54  1.02  1.26
-    2 F    9     9.46   1.98  0.44  2.46  1.55  3.02
-    3 H    1     0.78   0.49  0.29
-    4 H    1     0.79   0.48  0.31
-    5 H    1     0.79   0.48  0.31
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.14
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.492500      0.000000      4.117401
-     1   0 1 0      2.260547      0.000000      5.136600
-     1   0 0 1     -0.422299      0.000000      8.421860
-
-     2   2 0 0    -20.575010      0.000000     13.197503
-     2   1 1 0      2.706814      0.000000    -55.810260
-     2   1 0 1     -0.064955      0.000000      1.495479
-     2   0 2 0    -40.160607      0.000000    459.425730
-     2   0 1 1      0.346619      0.000000      0.175384
-     2   0 0 2    -20.263762      0.000000      8.347383
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.245694   2.299855   0.021632   -0.007356   0.009224  -0.012546
-   2 F      -0.419388   4.954410   0.374512    0.011683  -0.005094   0.018639
-   3 H       0.807588   1.786205   1.677802   -0.001802   0.015673   0.003483
-   4 H       0.768885   1.741805  -1.683503    0.002486  -0.013257  -0.006976
-   5 H      -2.071083   1.345296  -0.008473   -0.004369  -0.013650  -0.002979
-   6 Cl      0.580039  -3.419149   0.290331   -0.000641   0.007103   0.000380
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.36   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.36   |
-                 ----------------------------------------
-string: finished bead   2 energy=       -595.757194
- string: running bead                     3
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.24335253    2.21537388    0.01285494     2.000
-     2   -0.12663331    4.98731018    0.87647543     1.720
-     3    0.80786262    1.78652842    1.67812254     1.300
-     4    0.75344166    1.72912778   -1.75079948     1.300
-     5   -2.12079396    1.33817685   -0.05023966     1.300
-     6    0.59876101   -3.17350841    0.35903488     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   169 )     169
-    2 (     24,   370 )     370
-    3 (     10,   120 )     120
-    4 (     10,   149 )     149
-    5 (     14,   139 )     139
-    6 (     28,   501 )     501
- number of -cosmo- surface points =      104
- molecular surface =     89.645 angstrom**2
- molecular volume  =     55.287 angstrom**3
- G(cav/disp)       =      1.308 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     233.3s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     233.3s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 104
-rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 104
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.895D+04 #integrals = 1.730D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7304408165  5.30D-03  1.76D-03    229.0
-                 2     -595.7304429429  7.14D-05  2.54D-05    229.1
-                 3     -595.7304432231  5.84D-06  2.14D-06    229.1
-                 4     -595.7304433557  2.61D-06  9.18D-07    229.2
-                 5     -595.7304433271  1.03D-06  3.10D-07    229.3
-                 6     -595.7304433775  4.30D-07  1.68D-07    229.3
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7304433775
- (electrostatic) solvation energy =       595.7304433775 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.730443377496
-      One-electron energy =  -1003.947805742203
-      Two-electron energy =    319.558836721119
- Nuclear repulsion energy =     82.068040713639
-             COSMO energy =      6.590484929949
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9722
-    2  -26.0853
-    3  -11.2299
-    4  -10.3612
-    5   -7.8241
-    6   -7.8240
-    7   -7.8240
-    8   -1.4913
-    9   -0.9507
-   10   -0.9181
-   11   -0.6478
-   12   -0.6227
-   13   -0.5766
-   14   -0.5086
-   15   -0.4959
-   16   -0.3629
-   17   -0.3627
-   18   -0.3570
-   19    0.2746
-   20    0.3068
-   21    0.3581
-   22    0.3810
-   23    0.7424
-   24    0.8666
-   25    0.8734
-   26    0.8983
-   27    0.9633
-   28    0.9685
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.491319D+00
-              MO Center= -7.0D-02,  2.5D+00,  4.4D-01, r^2= 4.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.782753  2 F  s                 10     -0.246699  2 F  s          
-    11      0.235341  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.506511D-01
-              MO Center=  2.0D-01, -9.3D-01,  1.5D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.473786  6 Cl s                 34      0.475812  6 Cl s          
-    26     -0.396118  6 Cl s                  6      0.287541  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.180713D-01
-              MO Center=  6.9D-03,  4.4D-01,  9.2D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.511216  1 C  s                 34     -0.307173  6 Cl s          
-    30     -0.286107  6 Cl s                 26      0.243606  6 Cl s          
-    15     -0.214216  2 F  s                  2      0.184389  1 C  s          
-     1     -0.174722  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.477868D-01
-              MO Center= -9.4D-02,  1.8D+00,  2.2D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.250803  1 C  pz                17     -0.248057  2 F  py         
-    13     -0.220288  2 F  py                18      0.219910  2 F  pz         
-     9      0.204380  1 C  pz                14      0.204479  2 F  pz         
-    16      0.172721  2 F  px                12      0.159134  2 F  px         
-    19      0.159456  3 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.226959D-01
-              MO Center= -1.3D-01,  1.9D+00,  1.5D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.340627  2 F  px                12      0.312414  2 F  px         
-     7      0.239677  1 C  px                 3      0.230586  1 C  px         
-    18     -0.208117  2 F  pz                14     -0.190857  2 F  pz         
-
- Vector   13  Occ=2.000000D+00  E=-5.766107D-01
-              MO Center= -6.5D-02,  2.2D+00,  3.7D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.356100  2 F  pz                17      0.336333  2 F  py         
-    14      0.306795  2 F  pz                13      0.279658  2 F  py         
-     4     -0.225831  1 C  py                 8     -0.168349  1 C  py         
-    16      0.160724  2 F  px         
-
- Vector   14  Occ=2.000000D+00  E=-5.086408D-01
-              MO Center= -1.7D-01,  1.8D+00,  8.5D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.397375  2 F  px                12      0.336652  2 F  px         
-     3     -0.250481  1 C  px                18     -0.218002  2 F  pz         
-    24      0.212536  5 H  s                 22     -0.208981  4 H  s          
-    23      0.188484  5 H  s                 14     -0.184507  2 F  pz         
-    21     -0.183913  4 H  s          
-
- Vector   15  Occ=2.000000D+00  E=-4.958700D-01
-              MO Center=  1.5D-02,  1.8D+00,  3.8D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18     -0.304728  2 F  pz                17      0.294972  2 F  py         
-    14     -0.259791  2 F  pz                13      0.242782  2 F  py         
-     5      0.241209  1 C  pz                19      0.219779  3 H  s          
-    16     -0.205082  2 F  px                12     -0.173840  2 F  px         
-    20      0.172793  3 H  s                  9      0.159142  1 C  pz         
-
- Vector   16  Occ=2.000000D+00  E=-3.629375D-01
-              MO Center=  3.1D-01, -1.7D+00,  1.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.537747  6 Cl pz                33      0.508769  6 Cl pz         
-    29     -0.243561  6 Cl pz                35      0.211775  6 Cl px         
-    31      0.200431  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.627008D-01
-              MO Center=  3.1D-01, -1.7D+00,  1.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.541893  6 Cl px                31      0.512878  6 Cl px         
-    27     -0.245490  6 Cl px                37     -0.208018  6 Cl pz         
-    33     -0.196810  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.570116D-01
-              MO Center=  3.1D-01, -1.6D+00,  2.0D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.572363  6 Cl py                32      0.546612  6 Cl py         
-    28     -0.260862  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 2.745702D-01
-              MO Center= -6.9D-02,  1.4D+00,  1.5D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.883062  3 H  s                  8      0.817625  1 C  py         
-    15     -0.436256  2 F  s                 17      0.386309  2 F  py         
-     9     -0.384142  1 C  pz                 4      0.341773  1 C  py         
-     7     -0.326413  1 C  px                13      0.220018  2 F  py         
-     6     -0.178786  1 C  s                 18      0.174055  2 F  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.067863D-01
-              MO Center= -2.3D-01,  7.9D-01, -3.3D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.144307  1 C  s                 22     -1.263139  4 H  s          
-    24     -1.208699  5 H  s                 20     -0.676719  3 H  s          
-     8     -0.405346  1 C  py                 9     -0.297119  1 C  pz         
-     1     -0.168532  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.580588D-01
-              MO Center= -3.7D-01,  8.3D-01, -4.0D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.457669  5 H  s                 22      1.399584  4 H  s          
-     7     -1.143350  1 C  px                 9      0.671671  1 C  pz         
-     3     -0.279561  1 C  px                 5      0.165258  1 C  pz         
-     8     -0.153591  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 3.810093D-01
-              MO Center=  2.5D-01,  1.0D+00,  6.2D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.803523  3 H  s                  9     -1.185747  1 C  pz         
-     7     -0.661686  1 C  px                24     -0.645080  5 H  s          
-    22     -0.611885  4 H  s                  6     -0.596203  1 C  s          
-     8     -0.421946  1 C  py                15      0.336854  2 F  s          
-    17     -0.293024  2 F  py                 5     -0.243933  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.424466D-01
-              MO Center=  3.0D-01, -1.6D+00,  1.7D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.742444  6 Cl s                 34     -1.598934  6 Cl s          
-    26     -0.417786  6 Cl s                  6     -0.327724  1 C  s          
-     4     -0.248862  1 C  py                32     -0.214858  6 Cl py         
-    36      0.205777  6 Cl py                 8      0.181985  1 C  py         
-    20      0.166554  3 H  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.665989D-01
-              MO Center=  2.6D-01, -1.3D+00,  1.9D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.901804  6 Cl px                35     -0.829921  6 Cl px         
-    33     -0.717939  6 Cl pz                37      0.660751  6 Cl pz         
-     7     -0.402051  1 C  px                 9      0.330533  1 C  pz         
-    27     -0.262371  6 Cl px                21      0.247792  4 H  s          
-    29      0.208877  6 Cl pz                23     -0.202895  5 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.734174D-01
-              MO Center=  2.7D-01, -1.4D+00,  1.5D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.923400  6 Cl pz                37     -0.856213  6 Cl pz         
-    31      0.731728  6 Cl px                35     -0.677529  6 Cl px         
-     9     -0.466062  1 C  pz                 7     -0.347206  1 C  px         
-    29     -0.268150  6 Cl pz                20      0.237886  3 H  s          
-    27     -0.212545  6 Cl px                19      0.204320  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 8.982911D-01
-              MO Center=  2.1D-01, -1.0D+00,  1.5D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.083593  6 Cl py                36     -0.973986  6 Cl py         
-     4     -0.448884  1 C  py                 8      0.346224  1 C  py         
-    28     -0.316066  6 Cl py                 6     -0.259977  1 C  s          
-    20      0.165849  3 H  s                 19      0.160689  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.632600D-01
-              MO Center= -1.3D-01,  9.3D-01, -1.6D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.094839  1 C  pz                 7      0.980505  1 C  px         
-     5     -0.569937  1 C  pz                 3     -0.544202  1 C  px         
-    19     -0.456705  3 H  s                 23      0.376404  5 H  s          
-    37     -0.287628  6 Cl pz                33      0.280865  6 Cl pz         
-    35     -0.272491  6 Cl px                31      0.267132  6 Cl px         
-
- Vector   28  Occ=0.000000D+00  E= 9.684943D-01
-              MO Center= -8.9D-02,  8.6D-01,  1.4D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9     -0.924970  1 C  pz                 7      0.910187  1 C  px         
-     3     -0.527060  1 C  px                 5      0.520249  1 C  pz         
-    21     -0.510467  4 H  s                 23      0.382661  5 H  s          
-    35     -0.348966  6 Cl px                31      0.337982  6 Cl px         
-    37      0.314443  6 Cl pz                33     -0.305752  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.21811708 y =   0.22109168 z =   0.42378231
-
- moments of inertia (a.u.)
- ------------------
-         900.930038753736          88.334541302769           0.861588512540
-          88.334541302769          28.676981755776         -36.983678663075
-           0.861588512540         -36.983678663075         904.318539750436
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.25   1.99  0.38  1.49  1.06  1.33
-    2 F    9     9.46   1.98  0.44  2.44  1.55  3.04
-    3 H    1     0.75   0.49  0.26
-    4 H    1     0.78   0.47  0.31
-    5 H    1     0.78   0.47  0.30
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.13
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.627138      0.000000      7.019632
-     1   0 1 0      1.848263      0.000000      9.082225
-     1   0 0 1     -0.721113      0.000000     13.946085
-
-     2   2 0 0    -20.443060      0.000000     12.312481
-     2   1 1 0      2.156650      0.000000    -41.313611
-     2   1 0 1     -0.095781      0.000000      2.780020
-     2   0 2 0    -39.730155      0.000000    432.488583
-     2   0 1 1     -0.559983      0.000000     20.045789
-     2   0 0 2    -20.431594      0.000000     14.990195
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.243353   2.215374   0.012855   -0.017863  -0.026467  -0.030649
-   2 F      -0.126633   4.987310   0.876475    0.022876   0.022548   0.044119
-   3 H       0.807863   1.786528   1.678123   -0.000371   0.037166   0.007831
-   4 H       0.753442   1.729128  -1.750799    0.004485  -0.023064  -0.015687
-   5 H      -2.120794   1.338177  -0.050240   -0.008073  -0.023301  -0.006613
-   6 Cl      0.598761  -3.173508   0.359035   -0.001055   0.013118   0.000999
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
-string: finished bead   3 energy=       -595.730443
- string: running bead                     4
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.21665893    1.97519804   -0.00662977     2.000
-     2    0.11169561    5.08409095    1.30403302     1.720
-     3    0.80550741    1.88130504    1.69794622     1.300
-     4    0.76939083    1.70224256   -1.78735885     1.300
-     5   -2.15952969    1.30784213   -0.05799587     1.300
-     6    0.58435335   -3.05064604    0.35031441     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   172 )     172
-    2 (     24,   388 )     388
-    3 (      8,   108 )     108
-    4 (      9,   148 )     148
-    5 (     14,   142 )     142
-    6 (     28,   489 )     489
- number of -cosmo- surface points =      102
- molecular surface =     89.604 angstrom**2
- molecular volume  =     55.223 angstrom**3
- G(cav/disp)       =      1.308 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     234.3s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     234.3s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 104 long, buffer is 102
-rtdb_seq_get: "cosmo:qrawe" is 104 long, buffer is 102
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.920D+04 #integrals = 1.742D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6820802295  5.15D-03  1.40D-03    229.9
-                 2     -595.6820817739  8.84D-05  3.61D-05    230.0
-                 3     -595.6820818743  1.12D-05  4.82D-06    230.1
-                 4     -595.6820819979  8.54D-07  3.19D-07    230.1
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6820819979
- (electrostatic) solvation energy =       595.6820819979 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.682081997886
-      One-electron energy =  -1001.727262831648
-      Two-electron energy =    318.682011995389
- Nuclear repulsion energy =     80.788599751618
-             COSMO energy =      6.574569086755
-
-        Time for solution =      0.3s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9784
-    2  -26.0176
-    3  -11.2458
-    4  -10.3675
-    5   -7.8304
-    6   -7.8301
-    7   -7.8301
-    8   -1.4087
-    9   -0.9627
-   10   -0.9205
-   11   -0.6343
-   12   -0.6024
-   13   -0.4997
-   14   -0.4954
-   15   -0.4662
-   16   -0.3678
-   17   -0.3675
-   18   -0.3565
-   19    0.1888
-   20    0.2989
-   21    0.3516
-   22    0.3665
-   23    0.7412
-   24    0.8566
-   25    0.8612
-   26    0.9178
-   27    0.9576
-   28    0.9594
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.408728D+00
-              MO Center=  5.6D-02,  2.6D+00,  6.7D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.799436  2 F  s                 10     -0.250187  2 F  s          
-    11      0.237720  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.627249D-01
-              MO Center=  1.6D-01, -7.0D-01,  1.2D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.448144  6 Cl s                 34      0.440116  6 Cl s          
-    26     -0.372429  6 Cl s                  6      0.336502  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.205257D-01
-              MO Center=  4.3D-02,  1.1D-01,  7.7D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.494408  1 C  s                 34     -0.355788  6 Cl s          
-    30     -0.326536  6 Cl s                 26      0.278986  6 Cl s          
-     2      0.184714  1 C  s                  1     -0.170338  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.342823D-01
-              MO Center= -1.5D-02,  1.3D+00,  2.3D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.315709  1 C  pz                 9      0.235955  1 C  pz         
-    19      0.223377  3 H  s                 17     -0.208552  2 F  py         
-    13     -0.185207  2 F  py                 3      0.179712  1 C  px         
-    20      0.154587  3 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.023760D-01
-              MO Center= -1.9D-01,  1.1D+00, -1.1D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.322705  1 C  px                 7      0.266904  1 C  px         
-    21      0.210761  4 H  s                 23     -0.210934  5 H  s          
-     5     -0.189637  1 C  pz                 9     -0.157089  1 C  pz         
-    16      0.153472  2 F  px                22      0.152589  4 H  s          
-    24     -0.153340  5 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.997173D-01
-              MO Center=  4.5D-02,  2.4D+00,  6.0D-01, r^2= 1.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.501603  2 F  pz                14      0.426559  2 F  pz         
-    16      0.267832  2 F  px                12      0.228064  2 F  px         
-     8     -0.154094  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.953955D-01
-              MO Center=  1.9D-02,  2.5D+00,  5.7D-01, r^2= 1.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.514164  2 F  px                12      0.437426  2 F  px         
-    18     -0.282677  2 F  pz                14     -0.240377  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.662130D-01
-              MO Center=  7.2D-02,  1.8D+00,  5.2D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.482632  2 F  py                13      0.400732  2 F  py         
-     8     -0.183509  1 C  py                 5      0.154633  1 C  pz         
-
- Vector   16  Occ=2.000000D+00  E=-3.678200D-01
-              MO Center=  3.1D-01, -1.6D+00,  1.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.515279  6 Cl pz                33      0.490782  6 Cl pz         
-    35      0.263986  6 Cl px                31      0.251253  6 Cl px         
-    29     -0.234599  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.674793D-01
-              MO Center=  3.1D-01, -1.6D+00,  1.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.515898  6 Cl px                31      0.491770  6 Cl px         
-    37     -0.260320  6 Cl pz                33     -0.248176  6 Cl pz         
-    27     -0.235002  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.565098D-01
-              MO Center=  2.9D-01, -1.2D+00,  2.4D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.561652  6 Cl py                32      0.527300  6 Cl py         
-    28     -0.252068  6 Cl py                17     -0.188769  2 F  py         
-
- Vector   19  Occ=0.000000D+00  E= 1.887601D-01
-              MO Center= -1.0D-01,  1.3D+00,  9.0D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.692294  1 C  py                 4      0.414078  1 C  py         
-    17      0.353357  2 F  py                15     -0.288654  2 F  s          
-    13      0.226052  2 F  py                20      0.213960  3 H  s          
-    18      0.199272  2 F  pz                 6      0.165401  1 C  s          
-     7     -0.157363  1 C  px                36      0.153854  6 Cl py         
-
- Vector   20  Occ=0.000000D+00  E= 2.988721D-01
-              MO Center= -2.3D-01,  8.0D-01, -2.4D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.150286  1 C  s                 24     -1.199897  5 H  s          
-    22     -1.190738  4 H  s                 20     -0.791763  3 H  s          
-     8     -0.362313  1 C  py                 9     -0.206881  1 C  pz         
-     1     -0.161477  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.515583D-01
-              MO Center= -3.5D-01,  8.0D-01, -4.6D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.480423  4 H  s                 24     -1.470161  5 H  s          
-     7     -1.181250  1 C  px                 9      0.699718  1 C  pz         
-     3     -0.270654  1 C  px                 5      0.160351  1 C  pz         
-     8     -0.153684  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 3.665337D-01
-              MO Center=  3.0D-01,  9.6D-01,  6.8D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.017707  3 H  s                  9     -1.307371  1 C  pz         
-     7     -0.744630  1 C  px                22     -0.716183  4 H  s          
-    24     -0.718021  5 H  s                  6     -0.456270  1 C  s          
-     5     -0.239328  1 C  pz                 8     -0.217970  1 C  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.412257D-01
-              MO Center=  3.2D-01, -1.7D+00,  1.8D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.749904  6 Cl s                 34     -1.602273  6 Cl s          
-    26     -0.419916  6 Cl s                  6     -0.268566  1 C  s          
-    32     -0.255812  6 Cl py                36      0.248032  6 Cl py         
-     4     -0.200847  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.565778D-01
-              MO Center=  2.3D-01, -1.1D+00,  1.8D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.835175  6 Cl px                35     -0.759285  6 Cl px         
-    33     -0.726475  6 Cl pz                37      0.660900  6 Cl pz         
-     7     -0.470722  1 C  px                 9      0.433320  1 C  pz         
-    21      0.285289  4 H  s                 27     -0.243604  6 Cl px         
-    23     -0.223185  5 H  s                 29      0.211878  6 Cl pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.611511D-01
-              MO Center=  2.2D-01, -1.1D+00,  9.0D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.855212  6 Cl pz                37     -0.782658  6 Cl pz         
-    31      0.722909  6 Cl px                35     -0.661709  6 Cl px         
-     9     -0.564458  1 C  pz                 7     -0.454967  1 C  px         
-    20      0.262862  3 H  s                 19      0.256380  3 H  s          
-    29     -0.249070  6 Cl pz                27     -0.210534  6 Cl px         
-
- Vector   26  Occ=0.000000D+00  E= 9.177916D-01
-              MO Center=  2.4D-01, -1.2D+00,  1.5D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.139966  6 Cl py                36     -1.064681  6 Cl py         
-    28     -0.329410  6 Cl py                 4     -0.262340  1 C  py         
-     6     -0.213571  1 C  s                 21      0.204777  4 H  s          
-    23      0.202475  5 H  s                 19      0.197330  3 H  s          
-    30      0.186033  6 Cl s                 31     -0.181389  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.575521D-01
-              MO Center=  7.2D-02,  6.1D-01,  2.2D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.322401  1 C  px                 3     -0.732952  1 C  px         
-    35     -0.565027  6 Cl px                31      0.541235  6 Cl px         
-    23      0.511989  5 H  s                 21     -0.256163  4 H  s          
-    19     -0.187197  3 H  s                 27     -0.152171  6 Cl px         
-    24      0.151401  5 H  s          
-
- Vector   28  Occ=0.000000D+00  E= 9.593835D-01
-              MO Center= -2.1D-01,  5.9D-01, -5.0D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.409243  1 C  pz                 5     -0.741422  1 C  pz         
-    37     -0.553221  6 Cl pz                33      0.529642  6 Cl pz         
-    21      0.446738  4 H  s                 19     -0.356767  3 H  s          
-    20     -0.197742  3 H  s                  4      0.192390  1 C  py         
-    22      0.176799  4 H  s          
-
-
- center of mass
- --------------
- x =   0.28072019 y =   0.26879050 z =   0.53335450
-
- moments of inertia (a.u.)
- ------------------
-         889.651158143962          61.889014179390           0.268001453773
-          61.889014179390          36.356694648901         -78.614210867680
-           0.268001453773         -78.614210867680         879.804323052903
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.33   1.99  0.41  1.44  1.10  1.39
-    2 F    9     9.52   1.98  0.44  2.43  1.56  3.11
-    3 H    1     0.71   0.48  0.22
-    4 H    1     0.74   0.47  0.27
-    5 H    1     0.75   0.47  0.27
-    6 Cl  17    17.95   2.00  1.96  5.91  1.05  2.94  0.99  3.11
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.722804      0.000000      9.054682
-     1   0 1 0      1.159136      0.000000     10.638414
-     1   0 0 1     -1.038538      0.000000     17.504455
-
-     2   2 0 0    -20.114553      0.000000     12.103273
-     2   1 1 0      1.525269      0.000000    -27.761198
-     2   1 0 1     -0.207912      0.000000      4.917312
-     2   0 2 0    -41.967232      0.000000    422.397162
-     2   0 1 1     -2.261024      0.000000     41.498169
-     2   0 0 2    -20.658118      0.000000     23.472062
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.216659   1.975198  -0.006630   -0.012564  -0.046973  -0.033599
-   2 F       0.111696   5.084091   1.304033    0.023541   0.030887   0.048201
-   3 H       0.805507   1.881305   1.697946   -0.003660   0.039965   0.002579
-   4 H       0.769391   1.702243  -1.787359    0.001755  -0.018671  -0.011924
-   5 H      -2.159530   1.307842  -0.057996   -0.008161  -0.019710  -0.006960
-   6 Cl      0.584353  -3.050646   0.350314   -0.000911   0.014503   0.001702
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
-string: finished bead   4 energy=       -595.682082
- string: running bead                     5
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.18995445    1.69763539   -0.02743988     2.000
-     2    0.32773445    5.16866710    1.69602456     1.720
-     3    0.78565362    2.03144532    1.69958723     1.300
-     4    0.78066561    1.68920974   -1.80425082     1.300
-     5   -2.17720417    1.29343667   -0.05853647     1.300
-     6    0.56594446   -2.92586457    0.33899458     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   158 )     158
-    2 (     24,   414 )     414
-    3 (      8,    93 )      93
-    4 (     12,   159 )     159
-    5 (     14,   143 )     143
-    6 (     28,   482 )     482
- number of -cosmo- surface points =      105
- molecular surface =     89.338 angstrom**2
- molecular volume  =     54.918 angstrom**3
- G(cav/disp)       =      1.307 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     235.1s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     235.1s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.901D+04 #integrals = 1.755D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6451079312  5.59D-03  1.72D-03    230.7
-                 2     -595.6451113666  1.21D-04  6.30D-05    230.8
-                 3     -595.6451111900  2.18D-05  9.42D-06    230.9
-                 4     -595.6451113551  2.89D-06  1.45D-06    231.0
-                 5     -595.6451113683  3.89D-07  1.71D-07    231.0
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6451113683
- (electrostatic) solvation energy =       595.6451113683 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.645111368274
-      One-electron energy =  -1001.085140685357
-      Two-electron energy =    318.538216207696
- Nuclear repulsion energy =     80.399930793752
-             COSMO energy =      6.501882315634
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9991
-    2  -25.9206
-    3  -11.2560
-    4  -10.3883
-    5   -7.8514
-    6   -7.8505
-    7   -7.8505
-    8   -1.3282
-    9   -0.9864
-   10   -0.9245
-   11   -0.6310
-   12   -0.6174
-   13   -0.4321
-   14   -0.4306
-   15   -0.4218
-   16   -0.3824
-   17   -0.3821
-   18   -0.3515
-   19    0.1370
-   20    0.2948
-   21    0.3487
-   22    0.3781
-   23    0.7399
-   24    0.8382
-   25    0.8399
-   26    0.9225
-   27    0.9518
-   28    0.9624
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.328192D+00
-              MO Center=  1.7D-01,  2.7D+00,  8.8D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.812865  2 F  s                 10     -0.251466  2 F  s          
-    11      0.233980  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.863993D-01
-              MO Center=  1.6D-01, -7.2D-01,  1.1D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.458635  6 Cl s                 34      0.432765  6 Cl s          
-    26     -0.376958  6 Cl s                  6      0.335652  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.245196D-01
-              MO Center=  2.5D-02,  9.7D-02,  3.7D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.506484  1 C  s                 34     -0.356964  6 Cl s          
-    30     -0.320469  6 Cl s                 26      0.274443  6 Cl s          
-     2      0.195323  1 C  s                  1     -0.175534  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.310258D-01
-              MO Center=  2.8D-02,  1.1D+00,  2.3D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.346132  1 C  pz                 9      0.263490  1 C  pz         
-    19      0.245494  3 H  s                  3      0.187878  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.174242D-01
-              MO Center= -2.2D-01,  8.5D-01, -2.1D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.351871  1 C  px                 7      0.261302  1 C  px         
-    23     -0.232518  5 H  s                 21      0.227668  4 H  s          
-     5     -0.198728  1 C  pz                24     -0.165711  5 H  s          
-    22      0.161717  4 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.320787D-01
-              MO Center=  1.7D-01,  1.3D+00,  5.9D-01, r^2= 4.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.385874  2 F  pz                14      0.319283  2 F  pz         
-    32      0.282914  6 Cl py                36      0.250886  6 Cl py         
-     8     -0.223836  1 C  py                16      0.216539  2 F  px         
-    12      0.179297  2 F  px                17      0.151895  2 F  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.306167D-01
-              MO Center=  1.7D-01,  2.7D+00,  8.8D-01, r^2= 5.6D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.532397  2 F  px                12      0.438644  2 F  px         
-    18     -0.324900  2 F  pz                14     -0.267645  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.217817D-01
-              MO Center=  1.7D-01,  1.9D+00,  7.1D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.405924  2 F  py                13      0.335408  2 F  py         
-    18     -0.290992  2 F  pz                14     -0.240584  2 F  pz         
-    16     -0.235727  2 F  px                32      0.203489  6 Cl py         
-    36      0.204483  6 Cl py                12     -0.194872  2 F  px         
-
- Vector   16  Occ=2.000000D+00  E=-3.823770D-01
-              MO Center=  3.0D-01, -1.5D+00,  1.9D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.539316  6 Cl pz                33      0.527362  6 Cl pz         
-    29     -0.250613  6 Cl pz                35      0.184530  6 Cl px         
-    31      0.179838  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.821099D-01
-              MO Center=  3.0D-01, -1.5D+00,  1.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.540069  6 Cl px                31      0.528823  6 Cl px         
-    27     -0.251212  6 Cl px                37     -0.183241  6 Cl pz         
-    33     -0.179612  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.514503D-01
-              MO Center=  2.4D-01,  3.3D-01,  4.9D-01, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.456939  6 Cl py                32      0.411310  6 Cl py         
-    17     -0.383693  2 F  py                13     -0.305955  2 F  py         
-    28     -0.197049  6 Cl py                18     -0.167939  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.369825D-01
-              MO Center= -5.7D-02,  9.3D-01,  7.5D-02, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.712960  1 C  py                 4      0.440598  1 C  py         
-    36      0.278209  6 Cl py                17      0.234600  2 F  py         
-    32      0.182034  6 Cl py                18      0.169108  2 F  pz         
-    15     -0.160411  2 F  s                 13      0.156812  2 F  py         
-
- Vector   20  Occ=0.000000D+00  E= 2.947959D-01
-              MO Center= -2.9D-01,  8.0D-01, -3.4D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.133896  1 C  s                 24     -1.264074  5 H  s          
-    22     -1.245285  4 H  s                 20     -0.594353  3 H  s          
-     9     -0.323492  1 C  pz                 7     -0.186289  1 C  px         
-     1     -0.160445  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.486990D-01
-              MO Center= -3.5D-01,  7.9D-01, -5.0D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.548652  4 H  s                 24     -1.520741  5 H  s          
-     7     -1.228104  1 C  px                 9      0.736524  1 C  pz         
-     3     -0.263222  1 C  px                 8     -0.161907  1 C  py         
-     5      0.157435  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.781022D-01
-              MO Center=  3.5D-01,  1.0D+00,  7.9D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.105512  3 H  s                  9     -1.284054  1 C  pz         
-     7     -0.730626  1 C  px                24     -0.642197  5 H  s          
-    22     -0.632874  4 H  s                  6     -0.569227  1 C  s          
-     8     -0.243885  1 C  py                 5     -0.222760  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.398693D-01
-              MO Center=  3.4D-01, -1.8D+00,  1.9D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.743976  6 Cl s                 34     -1.612530  6 Cl s          
-    26     -0.414391  6 Cl s                 32     -0.333603  6 Cl py         
-    36      0.300351  6 Cl py                 6     -0.210726  1 C  s          
-     4     -0.157768  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.382362D-01
-              MO Center=  1.6D-01, -9.9D-01,  1.4D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.082953  6 Cl pz                37     -0.970229  6 Cl pz         
-     9     -0.707651  1 C  pz                29     -0.316482  6 Cl pz         
-     5      0.313161  1 C  pz                21     -0.282877  4 H  s          
-    19      0.229885  3 H  s                 22     -0.183794  4 H  s          
-    20      0.153853  3 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.398507D-01
-              MO Center=  2.6D-01, -9.7D-01,  1.2D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.067483  6 Cl px                35     -0.957769  6 Cl px         
-     7     -0.682774  1 C  px                27     -0.311837  6 Cl px         
-     3      0.306771  1 C  px                23     -0.303245  5 H  s          
-    24     -0.197386  5 H  s                 32      0.187622  6 Cl py         
-    36     -0.169565  6 Cl py                19      0.163370  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 9.224602D-01
-              MO Center=  1.6D-01, -9.2D-01,  6.8D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36     -1.169299  6 Cl py                32      1.117601  6 Cl py         
-    34     -0.471494  6 Cl s                 30      0.429271  6 Cl s          
-    21      0.321294  4 H  s                  8     -0.316525  1 C  py         
-    28     -0.316733  6 Cl py                 9      0.309504  1 C  pz         
-    23      0.307204  5 H  s                  7      0.191859  1 C  px         
-
- Vector   27  Occ=0.000000D+00  E= 9.517771D-01
-              MO Center=  8.8D-02,  3.6D-01,  1.5D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.228004  1 C  px                 3     -0.637799  1 C  px         
-    35     -0.607170  6 Cl px                 9     -0.569134  1 C  pz         
-    31      0.552447  6 Cl px                23      0.439431  5 H  s          
-    21     -0.389467  4 H  s                  5      0.292596  1 C  pz         
-    37      0.291413  6 Cl pz                33     -0.265864  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.623683D-01
-              MO Center= -1.0D-01,  2.3D-01, -9.2D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.259730  1 C  pz                 5     -0.658858  1 C  pz         
-     7      0.589523  1 C  px                37     -0.588812  6 Cl pz         
-    33      0.535024  6 Cl pz                19     -0.414979  3 H  s          
-     3     -0.340619  1 C  px                35     -0.294774  6 Cl px         
-    31      0.274628  6 Cl px                21      0.248409  4 H  s          
-
-
- center of mass
- --------------
- x =   0.33514271 y =   0.30884206 z =   0.63171170
-
- moments of inertia (a.u.)
- ------------------
-         880.966171009030          36.632994012493          -2.779941478981
-          36.632994012493          49.278885792929        -118.172279510262
-          -2.779941478981        -118.172279510262         855.564100836320
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.36   1.99  0.43  1.41  1.13  1.41
-    2 F    9     9.68   1.98  0.43  2.45  1.57  3.24
-    3 H    1     0.66   0.46  0.21
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.72   0.48  0.24
-    6 Cl  17    17.86   2.00  1.96  5.91  1.06  2.94  0.98  3.02
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.838457      0.000000     10.820054
-     1   0 1 0     -0.021586      0.000000     11.978210
-     1   0 0 1     -1.495056      0.000000     20.699290
-
-     2   2 0 0    -19.818971      0.000000     12.595077
-     2   1 1 0      0.365927      0.000000    -14.740550
-     2   1 0 1     -0.527679      0.000000      8.349587
-     2   0 2 0    -44.991281      0.000000    411.912669
-     2   0 1 1     -5.037615      0.000000     62.083839
-     2   0 0 2    -21.475689      0.000000     33.993950
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.189954   1.697635  -0.027440   -0.013237  -0.013749  -0.028783
-   2 F       0.327734   5.168667   1.696025    0.012755   0.010679   0.024858
-   3 H       0.785654   2.031445   1.699587    0.001811   0.020122   0.007539
-   4 H       0.780666   1.689210  -1.804251    0.000183  -0.010794  -0.003487
-   5 H      -2.177204   1.293437  -0.058536   -0.002189  -0.011733  -0.003091
-   6 Cl      0.565944  -2.925865   0.338995    0.000676   0.005474   0.002965
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
-string: finished bead   5 energy=       -595.645111
- string: running bead                     6
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.16025643    1.46353088   -0.03460701     2.000
-     2    0.59974049    5.16011265    2.13853339     1.720
-     3    0.76379094    2.16632039    1.68466403     1.300
-     4    0.78082176    1.67975730   -1.80832843     1.300
-     5   -2.17789037    1.29293572   -0.05877140     1.300
-     6    0.54144245   -2.77317493    0.32333647     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   161 )     161
-    2 (     26,   436 )     436
-    3 (      5,    63 )      63
-    4 (     11,   158 )     158
-    5 (     16,   152 )     152
-    6 (     28,   477 )     477
- number of -cosmo- surface points =      105
- molecular surface =     89.709 angstrom**2
- molecular volume  =     55.210 angstrom**3
- G(cav/disp)       =      1.309 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     236.1s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     236.1s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.905D+04 #integrals = 1.767D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6378716575  5.90D-03  1.71D-03    231.6
-                 2     -595.6378757959  1.42D-04  8.98D-05    231.7
-                 3     -595.6378762731  2.20D-05  1.30D-05    231.8
-                 4     -595.6378762519  2.02D-06  1.04D-06    231.9
-                 5     -595.6378763312  6.27D-07  2.38D-07    231.9
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6378763312
- (electrostatic) solvation energy =       595.6378763312 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.637876331178
-      One-electron energy =  -1002.545624795693
-      Two-electron energy =    319.290195626153
- Nuclear repulsion energy =     81.163833201249
-             COSMO energy =      6.453719637113
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0307
-    2  -25.8567
-    3  -11.2424
-    4  -10.4204
-    5   -7.8837
-    6   -7.8821
-    7   -7.8820
-    8   -1.2799
-    9   -1.0170
-   10   -0.9182
-   11   -0.6143
-   12   -0.6100
-   13   -0.4350
-   14   -0.4056
-   15   -0.4040
-   16   -0.3839
-   17   -0.3776
-   18   -0.3392
-   19    0.1309
-   20    0.2986
-   21    0.3492
-   22    0.4123
-   23    0.7360
-   24    0.8217
-   25    0.8243
-   26    0.9050
-   27    0.9561
-   28    0.9749
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.279894D+00
-              MO Center=  3.2D-01,  2.7D+00,  1.1D+00, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.818814  2 F  s                 10     -0.251794  2 F  s          
-    11      0.230658  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.016956D+00
-              MO Center=  1.8D-01, -8.9D-01,  1.1D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.496267  6 Cl s                 34      0.448493  6 Cl s          
-    26     -0.403268  6 Cl s                  6      0.295396  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.181655D-01
-              MO Center= -2.1D-02,  2.7D-01, -1.0D-02, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.553687  1 C  s                 34     -0.319601  6 Cl s          
-    30     -0.277152  6 Cl s                 26      0.236908  6 Cl s          
-     2      0.201594  1 C  s                  1     -0.186642  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.143211D-01
-              MO Center= -1.7D-01,  7.6D-01, -2.3D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.325004  1 C  px                 7      0.240709  1 C  px         
-    21      0.240220  4 H  s                  5     -0.234839  1 C  pz         
-    23     -0.217201  5 H  s                  9     -0.177415  1 C  pz         
-    22      0.172889  4 H  s                 24     -0.158895  5 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.099562D-01
-              MO Center=  1.7D-02,  1.0D+00,  2.8D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.316551  1 C  pz                 9      0.259973  1 C  pz         
-    19      0.238829  3 H  s                  3      0.221549  1 C  px         
-     7      0.180050  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.350169D-01
-              MO Center=  2.2D-01, -4.8D-01,  2.7D-01, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.458516  6 Cl py                36      0.421288  6 Cl py         
-    28     -0.218168  6 Cl py                 8     -0.199669  1 C  py         
-    17      0.170484  2 F  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.055559D-01
-              MO Center=  2.9D-01, -1.3D+00,  2.1D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.500298  6 Cl pz                37      0.489415  6 Cl pz         
-    31      0.258740  6 Cl px                35      0.253037  6 Cl px         
-    29     -0.235574  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.040130D-01
-              MO Center=  2.8D-01, -1.4D+00,  1.7D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.504513  6 Cl px                35      0.493947  6 Cl px         
-    33     -0.262965  6 Cl pz                37     -0.257556  6 Cl pz         
-    27     -0.237435  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.838779D-01
-              MO Center=  3.1D-01,  2.7D+00,  1.1D+00, r^2= 5.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.546441  2 F  px                12      0.439599  2 F  px         
-    18     -0.317723  2 F  pz                14     -0.255681  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.775996D-01
-              MO Center=  3.1D-01,  2.5D+00,  1.1D+00, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.475667  2 F  pz                14      0.381248  2 F  pz         
-    16      0.307901  2 F  px                12      0.247955  2 F  px         
-    17     -0.229220  2 F  py                20      0.214610  3 H  s          
-    13     -0.192369  2 F  py                 6     -0.164684  1 C  s          
-
- Vector   18  Occ=2.000000D+00  E=-3.392033D-01
-              MO Center=  2.9D-01,  1.8D+00,  8.8D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.506835  2 F  py                13      0.404906  2 F  py         
-    36     -0.280055  6 Cl py                32     -0.238676  6 Cl py         
-     6      0.219545  1 C  s                 18      0.217253  2 F  pz         
-    14      0.171212  2 F  pz                 9      0.170340  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.308607D-01
-              MO Center= -1.2D-02,  4.5D-01,  4.3D-02, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.771168  1 C  py                36      0.442117  6 Cl py         
-     4      0.423076  1 C  py                 6     -0.270896  1 C  s          
-    32      0.245905  6 Cl py                34      0.174713  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 2.985890D-01
-              MO Center= -3.5D-01,  7.9D-01, -4.1D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.084586  1 C  s                 24     -1.334653  5 H  s          
-    22     -1.292129  4 H  s                  9     -0.452397  1 C  pz         
-    20     -0.407104  3 H  s                  7     -0.304068  1 C  px         
-     1     -0.154091  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.492377D-01
-              MO Center= -3.4D-01,  7.9D-01, -5.1D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.572599  4 H  s                 24     -1.523393  5 H  s          
-     7     -1.248406  1 C  px                 9      0.752164  1 C  pz         
-     3     -0.255766  1 C  px                 8     -0.166080  1 C  py         
-     5      0.153918  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 4.122574D-01
-              MO Center=  3.9D-01,  1.1D+00,  8.6D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.128132  3 H  s                  9     -1.199933  1 C  pz         
-     6     -0.746987  1 C  s                  7     -0.659569  1 C  px         
-    22     -0.489096  4 H  s                 24     -0.486078  5 H  s          
-     8     -0.364070  1 C  py                15     -0.285278  2 F  s          
-    17      0.262258  2 F  py                 5     -0.209533  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.360047D-01
-              MO Center=  3.4D-01, -1.8D+00,  1.9D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.723999  6 Cl s                 34     -1.629930  6 Cl s          
-    32     -0.420421  6 Cl py                26     -0.402038  6 Cl s          
-    36      0.340204  6 Cl py                 6     -0.167363  1 C  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.217389D-01
-              MO Center=  2.0D-01, -1.1D+00,  1.4D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.064675  6 Cl pz                37     -0.953743  6 Cl pz         
-     9     -0.504147  1 C  pz                29     -0.310344  6 Cl pz         
-    31      0.301180  6 Cl px                 5      0.274062  1 C  pz         
-    35     -0.269446  6 Cl px                19      0.255783  3 H  s          
-    21     -0.194310  4 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.243377D-01
-              MO Center=  2.5D-01, -1.0D+00,  1.5D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.052930  6 Cl px                35     -0.943947  6 Cl px         
-     7     -0.525944  1 C  px                33     -0.311527  6 Cl pz         
-    27     -0.306781  6 Cl px                37      0.279194  6 Cl pz         
-     3      0.263989  1 C  px                23     -0.265091  5 H  s          
-    21      0.208853  4 H  s                  9      0.173305  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 9.050005D-01
-              MO Center=  1.2D-01, -6.8D-01,  5.0D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.288105  6 Cl py                32     -1.052716  6 Cl py         
-    34      0.814270  6 Cl s                  8      0.665579  1 C  py         
-    30     -0.643733  6 Cl s                  9     -0.324721  1 C  pz         
-    21     -0.310051  4 H  s                 23     -0.297545  5 H  s          
-    28      0.292827  6 Cl py                 7     -0.242166  1 C  px         
-
- Vector   27  Occ=0.000000D+00  E= 9.560946D-01
-              MO Center=  8.7D-02,  3.3D-01,  1.6D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.266871  1 C  px                 9     -0.669893  1 C  pz         
-     3     -0.637921  1 C  px                35     -0.595411  6 Cl px         
-    31      0.488505  6 Cl px                23      0.449280  5 H  s          
-    21     -0.417125  4 H  s                  5      0.332737  1 C  pz         
-    37      0.322138  6 Cl pz                33     -0.265560  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.748805D-01
-              MO Center= -9.4D-02,  1.7D-01, -1.3D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.246378  1 C  pz                 5     -0.679822  1 C  pz         
-     7      0.634782  1 C  px                37     -0.598065  6 Cl pz         
-    33      0.486178  6 Cl pz                19     -0.415886  3 H  s          
-     3     -0.377472  1 C  px                35     -0.341452  6 Cl px         
-    31      0.280187  6 Cl px                21      0.257719  4 H  s          
-
-
- center of mass
- --------------
- x =   0.40246597 y =   0.34498467 z =   0.74410393
-
- moments of inertia (a.u.)
- ------------------
-         860.060074109268           5.953310958131          -9.896832124546
-           5.953310958131          70.716840149163        -160.515433172789
-          -9.896832124546        -160.515433172789         813.744909722620
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.46   1.99  0.42  1.42  1.18  1.45
-    2 F    9     9.78   1.98  0.42  2.47  1.58  3.33
-    3 H    1     0.64   0.42  0.22
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.72   0.48  0.25
-    6 Cl  17    17.68   2.00  1.96  5.91  1.07  2.94  0.95  2.85
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.966835      0.000000     13.007370
-     1   0 1 0     -1.247984      0.000000     13.217239
-     1   0 0 1     -1.960054      0.000000     24.353443
-
-     2   2 0 0    -19.866963      0.000000     14.311275
-     2   1 1 0     -1.361769      0.000000      1.069901
-     2   1 0 1     -1.188522      0.000000     14.555266
-     2   0 2 0    -45.577800      0.000000    392.417096
-     2   0 1 1     -8.088364      0.000000     84.304384
-     2   0 0 2    -23.109100      0.000000     49.056000
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.160256   1.463531  -0.034607   -0.013861   0.015925  -0.025348
-   2 F       0.599740   5.160113   2.138533    0.001735   0.001443   0.003599
-   3 H       0.763791   2.166320   1.684664    0.009768   0.000615   0.016037
-   4 H       0.780822   1.679757  -1.808328    0.001108  -0.003687   0.001049
-   5 H      -2.177890   1.292936  -0.058771   -0.001327  -0.005173   0.000997
-   6 Cl      0.541442  -2.773175   0.323336    0.002577  -0.009124   0.003667
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.39   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.40   |
-                 ----------------------------------------
-string: finished bead   6 energy=       -595.637876
- string: running bead                     7
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.14833092    1.32024882   -0.03192049     2.000
-     2    0.93805805    5.06068739    2.66691193     1.720
-     3    0.73605602    2.25802048    1.65659667     1.300
-     4    0.76329097    1.66592207   -1.80535256     1.300
-     5   -2.17708278    1.29212770   -0.06031147     1.300
-     6    0.52601767   -2.61739731    0.33653448     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   171 )     171
-    2 (     28,   449 )     449
-    3 (      4,    35 )      35
-    4 (     11,   164 )     164
-    5 (     16,   161 )     161
-    6 (     28,   467 )     467
- number of -cosmo- surface points =      108
- molecular surface =     89.993 angstrom**2
- molecular volume  =     55.416 angstrom**3
- G(cav/disp)       =      1.310 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     237.0s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     237.0s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.893D+04 #integrals = 1.790D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6447019773  4.96D-03  1.44D-03    232.6
-                 2     -595.6447052693  1.39D-04  8.94D-05    232.6
-                 3     -595.6447050176  2.38D-05  1.43D-05    232.7
-                 4     -595.6447051864  1.64D-06  1.28D-06    232.8
-                 5     -595.6447052774  7.88D-07  3.38D-07    232.9
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6447052774
- (electrostatic) solvation energy =       595.6447052774 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.644705277362
-      One-electron energy =  -1004.419494568598
-      Two-electron energy =    320.155130520914
- Nuclear repulsion energy =     82.164861617399
-             COSMO energy =      6.454797152924
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0545
-    2  -25.8368
-    3  -11.2225
-    4  -10.4452
-    5   -7.9087
-    6   -7.9063
-    7   -7.9063
-    8   -1.2637
-    9   -1.0450
-   10   -0.9075
-   11   -0.6027
-   12   -0.5900
-   13   -0.4553
-   14   -0.4216
-   15   -0.4195
-   16   -0.3689
-   17   -0.3664
-   18   -0.3339
-   19    0.1454
-   20    0.3058
-   21    0.3511
-   22    0.4534
-   23    0.7331
-   24    0.8146
-   25    0.8168
-   26    0.8837
-   27    0.9610
-   28    0.9840
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.263682D+00
-              MO Center=  4.9D-01,  2.7D+00,  1.4D+00, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.819803  2 F  s                 10     -0.252031  2 F  s          
-    11      0.230084  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.044964D+00
-              MO Center=  1.9D-01, -9.0D-01,  1.2D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.511859  6 Cl s                 34      0.443365  6 Cl s          
-    26     -0.412126  6 Cl s                  6      0.284629  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.074737D-01
-              MO Center= -3.9D-02,  3.2D-01, -2.6D-02, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.582378  1 C  s                 34     -0.309851  6 Cl s          
-    30     -0.263540  6 Cl s                 26      0.222970  6 Cl s          
-     2      0.194069  1 C  s                  1     -0.189187  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.026700D-01
-              MO Center= -1.8D-01,  6.7D-01, -2.2D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.329536  1 C  px                 7      0.253897  1 C  px         
-    21      0.227907  4 H  s                 23     -0.221162  5 H  s          
-     5     -0.207794  1 C  pz                22      0.171086  4 H  s          
-    24     -0.167094  5 H  s                  9     -0.161245  1 C  pz         
-
- Vector   12  Occ=2.000000D+00  E=-5.900199D-01
-              MO Center=  6.7D-02,  9.3D-01,  3.0D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.317711  1 C  pz                 9      0.277633  1 C  pz         
-    19      0.230327  3 H  s                  3      0.190148  1 C  px         
-     7      0.165290  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.552565D-01
-              MO Center=  2.1D-01, -7.1D-01,  2.0D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.481692  6 Cl py                36      0.417865  6 Cl py         
-    28     -0.228484  6 Cl py                 8     -0.206399  1 C  py         
-     4     -0.176106  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.215584D-01
-              MO Center=  2.8D-01, -1.2D+00,  2.2D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.506346  6 Cl pz                37      0.478418  6 Cl pz         
-    31      0.265167  6 Cl px                35      0.250486  6 Cl px         
-    29     -0.236581  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.194903D-01
-              MO Center=  2.6D-01, -1.3D+00,  1.6D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.510694  6 Cl px                35      0.483202  6 Cl px         
-    33     -0.270042  6 Cl pz                37     -0.255537  6 Cl pz         
-    27     -0.238459  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.689428D-01
-              MO Center=  4.9D-01,  2.7D+00,  1.4D+00, r^2= 4.5D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.568180  2 F  px                12      0.453752  2 F  px         
-    18     -0.291717  2 F  pz                14     -0.233465  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.663909D-01
-              MO Center=  4.9D-01,  2.6D+00,  1.4D+00, r^2= 6.5D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.505352  2 F  pz                14      0.400104  2 F  pz         
-    16      0.286182  2 F  px                17     -0.252825  2 F  py         
-    12      0.227472  2 F  px                13     -0.210147  2 F  py         
-    20      0.155652  3 H  s          
-
- Vector   18  Occ=2.000000D+00  E=-3.338980D-01
-              MO Center=  4.2D-01,  2.1D+00,  1.2D+00, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.508335  2 F  py                13      0.410897  2 F  py         
-     6      0.294690  1 C  s                 18      0.238682  2 F  pz         
-     9      0.230586  1 C  pz                20     -0.202633  3 H  s          
-    14      0.191859  2 F  pz                36     -0.176378  6 Cl py         
-     5      0.154720  1 C  pz                32     -0.150013  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 1.454317D-01
-              MO Center=  1.9D-02,  1.5D-01,  3.9D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.828161  1 C  py                36      0.592877  6 Cl py         
-     6     -0.488498  1 C  s                  4      0.387417  1 C  py         
-    34      0.293737  6 Cl s                 32      0.282576  6 Cl py         
-    30      0.153435  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.058248D-01
-              MO Center= -3.7D-01,  7.8D-01, -4.5D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.027813  1 C  s                 24     -1.364176  5 H  s          
-    22     -1.331573  4 H  s                  9     -0.550269  1 C  pz         
-     7     -0.372483  1 C  px                20     -0.281222  3 H  s          
-     8      0.197462  1 C  py         
-
- Vector   21  Occ=0.000000D+00  E= 3.510720D-01
-              MO Center= -3.5D-01,  7.8D-01, -5.0D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.560672  4 H  s                 24     -1.517809  5 H  s          
-     7     -1.251583  1 C  px                 9      0.758058  1 C  pz         
-     3     -0.249056  1 C  px                 8     -0.164388  1 C  py         
-     5      0.150683  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 4.533580D-01
-              MO Center=  3.9D-01,  1.1D+00,  8.5D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.132559  3 H  s                  9     -1.123335  1 C  pz         
-     6     -0.871940  1 C  s                  7     -0.605317  1 C  px         
-     8     -0.485798  1 C  py                15     -0.369123  2 F  s          
-    22     -0.360641  4 H  s                 24     -0.362052  5 H  s          
-    17      0.333152  2 F  py                 5     -0.202429  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.331166D-01
-              MO Center=  3.4D-01, -1.7D+00,  2.0D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.706871  6 Cl s                 34     -1.659039  6 Cl s          
-    32     -0.475678  6 Cl py                26     -0.390491  6 Cl s          
-    36      0.343053  6 Cl py                 8     -0.169766  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.145696D-01
-              MO Center=  2.4D-01, -1.1D+00,  1.8D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.073695  6 Cl pz                37     -0.975817  6 Cl pz         
-    31      0.363441  6 Cl px                35     -0.328772  6 Cl px         
-     9     -0.325674  1 C  pz                29     -0.311360  6 Cl pz         
-    19      0.234105  3 H  s                  5      0.223997  1 C  pz         
-    36     -0.190322  6 Cl py                32      0.182364  6 Cl py         
-
- Vector   25  Occ=0.000000D+00  E= 8.167856D-01
-              MO Center=  2.5D-01, -1.1D+00,  1.6D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.064359  6 Cl px                35     -0.965435  6 Cl px         
-    33     -0.381831  6 Cl pz                 7     -0.377776  1 C  px         
-    37      0.346100  6 Cl pz                27     -0.308634  6 Cl px         
-    23     -0.231831  5 H  s                  3      0.214931  1 C  px         
-    21      0.195742  4 H  s                 32      0.162799  6 Cl py         
-
- Vector   26  Occ=0.000000D+00  E= 8.836875D-01
-              MO Center=  1.3D-01, -6.6D-01,  7.8D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.411865  6 Cl py                34      1.094018  6 Cl s          
-    32     -1.018689  6 Cl py                 8      0.879585  1 C  py         
-    30     -0.783362  6 Cl s                  4     -0.310693  1 C  py         
-    28      0.281480  6 Cl py                35     -0.248409  6 Cl px         
-    21     -0.245919  4 H  s                 23     -0.240783  5 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.610309D-01
-              MO Center=  6.9D-02,  3.6D-01,  1.6D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.272231  1 C  px                 9     -0.735923  1 C  pz         
-     3     -0.641620  1 C  px                35     -0.565596  6 Cl px         
-    23      0.461282  5 H  s                 21     -0.450193  4 H  s          
-    31      0.410994  6 Cl px                 5      0.369091  1 C  pz         
-    37      0.334354  6 Cl pz                33     -0.244556  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.839812D-01
-              MO Center= -1.2D-01,  2.6D-01, -1.7D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.246962  1 C  pz                 5     -0.701412  1 C  pz         
-     7      0.697171  1 C  px                37     -0.568231  6 Cl pz         
-     3     -0.416470  1 C  px                33      0.407647  6 Cl pz         
-    19     -0.393864  3 H  s                 35     -0.340740  6 Cl px         
-    21      0.299917  4 H  s                 23      0.289777  5 H  s          
-
-
- center of mass
- --------------
- x =   0.48923714 y =   0.37276694 z =   0.89637461
-
- moments of inertia (a.u.)
- ------------------
-         836.789695014114         -27.234086554632         -23.493006753021
-         -27.234086554632         105.772545230774        -202.710086870127
-         -23.493006753021        -202.710086870127         763.125640728538
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.59   1.99  0.39  1.46  1.22  1.53
-    2 F    9     9.81   1.98  0.42  2.47  1.58  3.36
-    3 H    1     0.63   0.40  0.23
-    4 H    1     0.73   0.48  0.26
-    5 H    1     0.73   0.48  0.26
-    6 Cl  17    17.51   2.00  1.96  5.91  1.09  2.95  0.92  2.68
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.161004      0.000000     15.817102
-     1   0 1 0     -1.979351      0.000000     14.187995
-     1   0 0 1     -2.414817      0.000000     29.322703
-
-     2   2 0 0    -20.271915      0.000000     18.619478
-     2   1 1 0     -3.131632      0.000000     18.264956
-     2   1 0 1     -2.265721      0.000000     25.525907
-     2   0 2 0    -44.053328      0.000000    366.959968
-     2   0 1 1    -10.630931      0.000000    106.895578
-     2   0 0 2    -25.432995      0.000000     71.950477
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.148331   1.320249  -0.031920   -0.012464   0.014347  -0.021386
-   2 F       0.938058   5.060687   2.666912   -0.001050   0.004727  -0.001486
-   3 H       0.736056   2.258020   1.656597    0.010120  -0.004877   0.015283
-   4 H       0.763291   1.665922  -1.805353    0.001970   0.000315   0.002499
-   5 H      -2.177083   1.292128  -0.060311   -0.000801  -0.001120   0.002853
-   6 Cl      0.526018  -2.617397   0.336534    0.002225  -0.013393   0.002237
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
-string: finished bead   7 energy=       -595.644705
- string: running bead                     8
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.13749465    1.25870707   -0.02067094     2.000
-     2    1.35246189    4.84381666    3.28933185     1.720
-     3    0.71644242    2.28568172    1.63231915     1.300
-     4    0.74634332    1.65985928   -1.80372416     1.300
-     5   -2.16863766    1.29119875   -0.07212855     1.300
-     6    0.53963319   -2.48178008    0.38217246     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   176 )     176
-    2 (     29,   476 )     476
-    3 (      4,    14 )      14
-    4 (     11,   167 )     167
-    5 (     16,   160 )     160
-    6 (     28,   464 )     464
- number of -cosmo- surface points =      109
- molecular surface =     91.076 angstrom**2
- molecular volume  =     56.134 angstrom**3
- G(cav/disp)       =      1.315 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     237.9s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     237.9s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.858D+04 #integrals = 1.791D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6508198452  3.39D-03  1.16D-03    233.5
-                 2     -595.6508213758  1.02D-04  7.38D-05    233.6
-                 3     -595.6508214760  1.76D-05  1.27D-05    233.6
-                 4     -595.6508215067  1.64D-06  9.08D-07    233.7
-                 5     -595.6508215719  4.97D-07  3.22D-07    233.8
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6508215719
- (electrostatic) solvation energy =       595.6508215719 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.650821571852
-      One-electron energy =  -1005.523142295799
-      Two-electron energy =    320.635607523582
- Nuclear repulsion energy =     82.766886987625
-             COSMO energy =      6.469826212739
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0681
-    2  -25.8267
-    3  -11.2152
-    4  -10.4600
-    5   -7.9236
-    6   -7.9207
-    7   -7.9207
-    8   -1.2526
-    9   -1.0669
-   10   -0.9040
-   11   -0.5983
-   12   -0.5863
-   13   -0.4729
-   14   -0.4299
-   15   -0.4278
-   16   -0.3602
-   17   -0.3595
-   18   -0.3326
-   19    0.1593
-   20    0.3090
-   21    0.3487
-   22    0.4746
-   23    0.7317
-   24    0.8111
-   25    0.8127
-   26    0.8705
-   27    0.9599
-   28    0.9853
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.252593D+00
-              MO Center=  7.1D-01,  2.5D+00,  1.7D+00, r^2= 3.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.821264  2 F  s                 10     -0.252411  2 F  s          
-    11      0.230283  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.066942D+00
-              MO Center=  1.9D-01, -8.3D-01,  1.4D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.513131  6 Cl s                 34      0.427853  6 Cl s          
-    26     -0.410413  6 Cl s                  6      0.295679  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.040130D-01
-              MO Center= -3.2D-02,  2.9D-01, -1.5D-02, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.592860  1 C  s                 34     -0.319039  6 Cl s          
-    30     -0.270960  6 Cl s                 26      0.226647  6 Cl s          
-     1     -0.187811  1 C  s                  2      0.186461  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-5.983068D-01
-              MO Center= -1.8D-01,  6.1D-01, -2.0D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.326831  1 C  px                 7      0.260237  1 C  px         
-    21      0.219634  4 H  s                 23     -0.218142  5 H  s          
-     5     -0.196371  1 C  pz                22      0.166925  4 H  s          
-    24     -0.166458  5 H  s                  9     -0.156779  1 C  pz         
-
- Vector   12  Occ=2.000000D+00  E=-5.863457D-01
-              MO Center=  8.2D-02,  8.1D-01,  2.9D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.317787  1 C  pz                 9      0.285400  1 C  pz         
-    19      0.226749  3 H  s                  3      0.179091  1 C  px         
-     7      0.160231  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.729486D-01
-              MO Center=  2.0D-01, -7.3D-01,  1.7D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.485347  6 Cl py                36      0.394538  6 Cl py         
-    28     -0.229348  6 Cl py                 8     -0.222670  1 C  py         
-     4     -0.205820  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.298548D-01
-              MO Center=  2.9D-01, -1.1D+00,  2.7D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.503748  6 Cl pz                37      0.466662  6 Cl pz         
-    31      0.267399  6 Cl px                35      0.247561  6 Cl px         
-    29     -0.234180  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.277940D-01
-              MO Center=  2.5D-01, -1.2D+00,  1.8D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.508696  6 Cl px                35      0.472388  6 Cl px         
-    33     -0.276411  6 Cl pz                37     -0.256711  6 Cl pz         
-    27     -0.236362  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.601788D-01
-              MO Center=  7.1D-01,  2.6D+00,  1.7D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.575405  2 F  px                12      0.458387  2 F  px         
-    18     -0.284150  2 F  pz                14     -0.226783  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.594928D-01
-              MO Center=  7.1D-01,  2.5D+00,  1.7D+00, r^2= 4.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.459377  2 F  pz                17     -0.369050  2 F  py         
-    14      0.363179  2 F  pz                13     -0.298013  2 F  py         
-    16      0.253656  2 F  px                12      0.200889  2 F  px         
-
- Vector   18  Occ=2.000000D+00  E=-3.326059D-01
-              MO Center=  6.1D-01,  2.2D+00,  1.5D+00, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.458041  2 F  py                13      0.374190  2 F  py         
-     6      0.317815  1 C  s                 18      0.314150  2 F  pz         
-    20     -0.270529  3 H  s                 14      0.256956  2 F  pz         
-     9      0.238219  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.593361D-01
-              MO Center=  4.5D-02,  1.1D-03,  5.5D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.866090  1 C  py                36      0.703600  6 Cl py         
-     6     -0.670223  1 C  s                 34      0.399428  6 Cl s          
-     4      0.359382  1 C  py                32      0.298327  6 Cl py         
-    30      0.153057  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.090259D-01
-              MO Center= -3.8D-01,  7.7D-01, -4.6D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.978588  1 C  s                 24     -1.378249  5 H  s          
-    22     -1.347071  4 H  s                  9     -0.610903  1 C  pz         
-     7     -0.413537  1 C  px                 8      0.252799  1 C  py         
-    20     -0.206834  3 H  s                 30      0.166537  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.486502D-01
-              MO Center= -3.4D-01,  7.7D-01, -4.9D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.540316  4 H  s                 24     -1.506072  5 H  s          
-     7     -1.245498  1 C  px                 9      0.752588  1 C  pz         
-     3     -0.245466  1 C  px                 8     -0.163285  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.745504D-01
-              MO Center=  3.7D-01,  1.1D+00,  8.2D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.099992  3 H  s                  9     -1.086888  1 C  pz         
-     6     -0.915649  1 C  s                  7     -0.579525  1 C  px         
-     8     -0.531975  1 C  py                15     -0.357785  2 F  s          
-    24     -0.307013  5 H  s                 22     -0.304282  4 H  s          
-    17      0.301693  2 F  py                 5     -0.205421  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.317011D-01
-              MO Center=  3.5D-01, -1.7D+00,  2.4D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.699025  6 Cl s                 34     -1.692995  6 Cl s          
-    32     -0.499764  6 Cl py                26     -0.383119  6 Cl s          
-    36      0.323935  6 Cl py                 8     -0.229723  1 C  py         
-    28      0.150940  6 Cl py         
-
- Vector   24  Occ=0.000000D+00  E= 8.110838D-01
-              MO Center=  2.6D-01, -1.1D+00,  2.2D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.076287  6 Cl pz                37     -0.989157  6 Cl pz         
-    31      0.383456  6 Cl px                35     -0.348918  6 Cl px         
-    29     -0.310933  6 Cl pz                36     -0.252642  6 Cl py         
-     9     -0.238966  1 C  pz                32      0.233403  6 Cl py         
-    19      0.221497  3 H  s                  5      0.188364  1 C  pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.127179D-01
-              MO Center=  2.6D-01, -1.1D+00,  1.8D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.070730  6 Cl px                35     -0.981644  6 Cl px         
-    33     -0.413563  6 Cl pz                37      0.379552  6 Cl pz         
-    27     -0.309363  6 Cl px                 7     -0.292822  1 C  px         
-    23     -0.212958  5 H  s                  3      0.185109  1 C  px         
-    21      0.184556  4 H  s                 32      0.168277  6 Cl py         
-
- Vector   26  Occ=0.000000D+00  E= 8.705383D-01
-              MO Center=  1.6D-01, -7.2D-01,  1.1D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.491847  6 Cl py                34      1.262497  6 Cl s          
-    32     -1.004854  6 Cl py                 8      0.973953  1 C  py         
-    30     -0.850706  6 Cl s                  4     -0.318063  1 C  py         
-    35     -0.310888  6 Cl px                 6     -0.305099  1 C  s          
-    28      0.277993  6 Cl py                31      0.223915  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.599232D-01
-              MO Center=  6.2D-02,  3.9D-01,  1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.273990  1 C  px                 9     -0.735062  1 C  pz         
-     3     -0.652464  1 C  px                35     -0.556257  6 Cl px         
-    23      0.473951  5 H  s                 21     -0.461800  4 H  s          
-     5      0.374332  1 C  pz                31      0.367669  6 Cl px         
-    37      0.326265  6 Cl pz                33     -0.217167  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.853447D-01
-              MO Center= -1.3D-01,  3.2D-01, -1.6D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.284590  1 C  pz                 5     -0.717407  1 C  pz         
-     7      0.720557  1 C  px                37     -0.548289  6 Cl pz         
-     3     -0.421696  1 C  px                19     -0.391687  3 H  s          
-    33      0.354604  6 Cl pz                21      0.325592  4 H  s          
-    35     -0.316326  6 Cl px                23      0.313286  5 H  s          
-
-
- center of mass
- --------------
- x =   0.61172938 y =   0.37138287 z =   1.09235963
-
- moments of inertia (a.u.)
- ------------------
-         814.666961316959         -59.954264787157         -45.641900117275
-         -59.954264787157         159.478058190924        -241.881467080166
-         -45.641900117275        -241.881467080166         705.513259886662
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.68   1.99  0.37  1.49  1.24  1.59
-    2 F    9     9.81   1.98  0.42  2.47  1.57  3.36
-    3 H    1     0.65   0.40  0.25
-    4 H    1     0.74   0.47  0.26
-    5 H    1     0.74   0.47  0.26
-    6 Cl  17    17.39   2.00  1.96  5.91  1.10  2.96  0.91  2.56
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.482146      0.000000     19.815102
-     1   0 1 0     -2.306057      0.000000     14.193071
-     1   0 0 1     -2.992032      0.000000     35.733359
-
-     2   2 0 0    -21.060042      0.000000     27.299582
-     2   1 1 0     -4.882722      0.000000     35.230281
-     2   1 0 1     -3.971933      0.000000     43.540963
-     2   0 2 0    -41.799351      0.000000    335.022717
-     2   0 1 1    -12.982205      0.000000    127.760117
-     2   0 0 2    -28.700833      0.000000    105.785937
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.137495   1.258707  -0.020671   -0.007298   0.003641  -0.013265
-   2 F       1.352462   4.843817   3.289332   -0.000452   0.007396   0.000573
-   3 H       0.716442   2.285682   1.632319    0.006500  -0.003466   0.009525
-   4 H       0.746343   1.659859  -1.803724    0.001855   0.001451   0.001050
-   5 H      -2.168638   1.291199  -0.072129   -0.001022   0.000131   0.002216
-   6 Cl      0.539633  -2.481780   0.382172    0.000417  -0.009154  -0.000100
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.40   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.40   |
-                 ----------------------------------------
-string: finished bead   8 energy=       -595.650822
- string: running bead                     9
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.13626961    1.25686052   -0.01827880     2.000
-     2    1.78168519    4.57632259    3.94843242     1.720
-     3    0.69626312    2.28809961    1.60360057     1.300
-     4    0.72901401    1.65589228   -1.80964999     1.300
-     5   -2.16571992    1.29529845   -0.08932183     1.300
-     6    0.59400035   -2.36715658    0.46999147     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   195 )     195
-    2 (     29,   494 )     494
-    3 (      0,     0 )       0
-    4 (     11,   168 )     168
-    5 (     16,   162 )     162
-    6 (     28,   461 )     461
- number of -cosmo- surface points =      106
- molecular surface =     93.001 angstrom**2
- molecular volume  =     57.401 angstrom**3
- G(cav/disp)       =      1.325 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     238.9s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     238.9s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 109 long, buffer is 106
-rtdb_seq_get: "cosmo:qrawe" is 109 long, buffer is 106
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.817D+04 #integrals = 1.768D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6521876380  2.63D-03  7.25D-04    234.4
-                 2     -595.6521887397  5.26D-05  2.69D-05    234.5
-                 3     -595.6521886302  8.04D-06  4.17D-06    234.6
-                 4     -595.6521887797  9.82D-07  6.99D-07    234.6
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6521887797
- (electrostatic) solvation energy =       595.6521887797 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.652188779730
-      One-electron energy =  -1004.930351930789
-      Two-electron energy =    320.299987972737
- Nuclear repulsion energy =     82.527725429310
-             COSMO energy =      6.450449749013
-
-        Time for solution =      0.3s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0755
-    2  -25.8137
-    3  -11.2191
-    4  -10.4681
-    5   -7.9319
-    6   -7.9286
-    7   -7.9286
-    8   -1.2385
-    9   -1.0815
-   10   -0.9078
-   11   -0.6017
-   12   -0.5935
-   13   -0.4842
-   14   -0.4333
-   15   -0.4325
-   16   -0.3487
-   17   -0.3486
-   18   -0.3295
-   19    0.1647
-   20    0.3092
-   21    0.3450
-   22    0.4586
-   23    0.7303
-   24    0.8093
-   25    0.8096
-   26    0.8644
-   27    0.9547
-   28    0.9784
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.238488D+00
-              MO Center=  9.4D-01,  2.4D+00,  2.1D+00, r^2= 3.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.826210  2 F  s                 10     -0.253064  2 F  s          
-    11      0.230068  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.081497D+00
-              MO Center=  2.1D-01, -7.5D-01,  1.7D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.509371  6 Cl s                 34      0.412860  6 Cl s          
-    26     -0.405616  6 Cl s                  6      0.310873  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.077996D-01
-              MO Center= -1.5D-02,  2.7D-01,  6.3D-03, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.591141  1 C  s                 34     -0.331104  6 Cl s          
-    30     -0.283356  6 Cl s                 26      0.235222  6 Cl s          
-     1     -0.185775  1 C  s                  2      0.183125  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.017346D-01
-              MO Center= -1.6D-01,  5.8D-01, -1.9D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.321148  1 C  px                 7      0.259786  1 C  px         
-    21      0.219105  4 H  s                 23     -0.212172  5 H  s          
-     5     -0.203493  1 C  pz                 9     -0.165896  1 C  pz         
-    22      0.162779  4 H  s                 24     -0.158497  5 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-5.935020D-01
-              MO Center=  5.7D-02,  7.3D-01,  2.4D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.316903  1 C  pz                 9      0.283015  1 C  pz         
-    19      0.229900  3 H  s                  3      0.188876  1 C  px         
-     7      0.167524  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.841610D-01
-              MO Center=  2.1D-01, -6.9D-01,  1.9D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.480863  6 Cl py                36      0.373092  6 Cl py         
-     8     -0.236815  1 C  py                28     -0.226653  6 Cl py         
-     4     -0.225114  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.332629D-01
-              MO Center=  3.2D-01, -1.0D+00,  2.9D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.515227  6 Cl pz                37      0.472941  6 Cl pz         
-    31      0.241121  6 Cl px                29     -0.238787  6 Cl pz         
-    35      0.221241  6 Cl px         
-
- Vector   15  Occ=2.000000D+00  E=-4.324632D-01
-              MO Center=  2.7D-01, -1.1D+00,  2.1D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.518641  6 Cl px                35      0.476870  6 Cl px         
-    33     -0.256172  6 Cl pz                27     -0.240335  6 Cl px         
-    37     -0.235612  6 Cl pz         
-
- Vector   16  Occ=2.000000D+00  E=-3.486542D-01
-              MO Center=  9.4D-01,  2.4D+00,  2.1D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.594265  2 F  px                12      0.472176  2 F  px         
-    18     -0.247380  2 F  pz                14     -0.196811  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.485637D-01
-              MO Center=  9.4D-01,  2.4D+00,  2.1D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.482301  2 F  py                18     -0.401205  2 F  pz         
-    13      0.384071  2 F  py                14     -0.317978  2 F  pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.294572D-01
-              MO Center=  8.5D-01,  2.2D+00,  1.9D+00, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.400842  2 F  pz                17      0.385990  2 F  py         
-    14      0.327193  2 F  pz                13      0.314473  2 F  py         
-    20     -0.314191  3 H  s                  6      0.306532  1 C  s          
-     9      0.213352  1 C  pz                16      0.184138  2 F  px         
-    12      0.150394  2 F  px         
-
- Vector   19  Occ=0.000000D+00  E= 1.647443D-01
-              MO Center=  6.6D-02, -4.5D-02,  7.8D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.877534  1 C  py                 6     -0.782223  1 C  s          
-    36      0.759138  6 Cl py                34      0.462238  6 Cl s          
-     4      0.344145  1 C  py                32      0.303866  6 Cl py         
-     7     -0.156079  1 C  px                35     -0.152017  6 Cl px         
-
- Vector   20  Occ=0.000000D+00  E= 3.091671D-01
-              MO Center= -3.8D-01,  7.7D-01, -4.7D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.965655  1 C  s                 24     -1.381283  5 H  s          
-    22     -1.352368  4 H  s                  9     -0.630014  1 C  pz         
-     7     -0.425189  1 C  px                 8      0.268072  1 C  py         
-    20     -0.193293  3 H  s                 30      0.175807  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.449743D-01
-              MO Center= -3.5D-01,  7.6D-01, -4.9D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.533088  4 H  s                 24     -1.501963  5 H  s          
-     7     -1.242410  1 C  px                 9      0.748919  1 C  pz         
-     3     -0.243992  1 C  px                 8     -0.159241  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.586009D-01
-              MO Center=  3.5D-01,  1.2D+00,  8.0D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.030473  3 H  s                  9     -1.075960  1 C  pz         
-     6     -0.890605  1 C  s                  7     -0.571144  1 C  px         
-     8     -0.521645  1 C  py                22     -0.317671  4 H  s          
-    24     -0.314772  5 H  s                 15     -0.267575  2 F  s          
-     5     -0.212485  1 C  pz                17      0.208161  2 F  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.302512D-01
-              MO Center=  3.8D-01, -1.6D+00,  3.0D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34     -1.714802  6 Cl s                 30      1.697163  6 Cl s          
-    32     -0.504251  6 Cl py                26     -0.379904  6 Cl s          
-    36      0.307033  6 Cl py                 8     -0.256241  1 C  py         
-    28      0.152586  6 Cl py         
-
- Vector   24  Occ=0.000000D+00  E= 8.092596D-01
-              MO Center=  2.8D-01, -1.1D+00,  2.5D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.107887  6 Cl pz                37     -1.022879  6 Cl pz         
-    29     -0.319442  6 Cl pz                31      0.286212  6 Cl px         
-    36     -0.271235  6 Cl py                35     -0.260570  6 Cl px         
-    32      0.256199  6 Cl py                 9     -0.233528  1 C  pz         
-    19      0.209543  3 H  s                  5      0.175883  1 C  pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.096027D-01
-              MO Center=  2.8D-01, -1.0D+00,  2.2D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.101461  6 Cl px                35     -1.014743  6 Cl px         
-    33     -0.325075  6 Cl pz                27     -0.317690  6 Cl px         
-    37      0.299785  6 Cl pz                 7     -0.270930  1 C  px         
-    23     -0.214051  5 H  s                 32      0.196219  6 Cl py         
-    36     -0.192619  6 Cl py                 3      0.180512  1 C  px         
-
- Vector   26  Occ=0.000000D+00  E= 8.644023D-01
-              MO Center=  2.0D-01, -7.3D-01,  1.6D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.522613  6 Cl py                34      1.334480  6 Cl s          
-     8      0.996808  1 C  py                32     -0.999396  6 Cl py         
-    30     -0.873648  6 Cl s                 35     -0.351358  6 Cl px         
-     6     -0.347559  1 C  s                  4     -0.308678  1 C  py         
-    28      0.277125  6 Cl py                37     -0.265630  6 Cl pz         
-
- Vector   27  Occ=0.000000D+00  E= 9.546876D-01
-              MO Center=  6.3D-02,  4.1D-01,  1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.269023  1 C  px                 9     -0.742579  1 C  pz         
-     3     -0.652729  1 C  px                35     -0.557354  6 Cl px         
-    23      0.472779  5 H  s                 21     -0.467602  4 H  s          
-     5      0.380204  1 C  pz                31      0.352520  6 Cl px         
-    37      0.328461  6 Cl pz                33     -0.208116  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.784464D-01
-              MO Center= -1.2D-01,  3.5D-01, -1.5D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.324854  1 C  pz                 7      0.745846  1 C  px         
-     5     -0.714625  1 C  pz                37     -0.538822  6 Cl pz         
-    19     -0.428558  3 H  s                  3     -0.414914  1 C  px         
-    33      0.327742  6 Cl pz                21      0.316657  4 H  s          
-    23      0.309582  5 H  s                 35     -0.304493  6 Cl px         
-
-
- center of mass
- --------------
- x =   0.75719171 y =   0.35553588 z =   1.31803125
-
- moments of inertia (a.u.)
- ------------------
-         803.754814388729         -85.102118329054         -74.581210529061
-         -85.102118329054         229.030511032343        -272.339456225635
-         -74.581210529061        -272.339456225635         652.855953983560
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.70   1.99  0.37  1.51  1.24  1.60
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.38
-    3 H    1     0.68   0.42  0.27
-    4 H    1     0.73   0.47  0.26
-    5 H    1     0.73   0.47  0.26
-    6 Cl  17    17.32   2.00  1.96  5.91  1.10  2.97  0.90  2.49
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.903721      0.000000     24.575112
-     1   0 1 0     -2.424888      0.000000     13.725695
-     1   0 0 1     -3.704901      0.000000     43.120703
-
-     2   2 0 0    -22.200352      0.000000     40.385841
-     2   1 1 0     -6.495677      0.000000     48.445937
-     2   1 0 1     -6.339042      0.000000     68.065408
-     2   0 2 0    -39.687066      0.000000    302.876238
-     2   0 1 1    -15.250323      0.000000    144.129537
-     2   0 0 2    -33.043438      0.000000    149.922582
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.136270   1.256861  -0.018279   -0.004417  -0.002388  -0.009836
-   2 F       1.781685   4.576323   3.948432    0.002397   0.008159   0.006383
-   3 H       0.696263   2.288100   1.603601    0.002738  -0.001323   0.003730
-   4 H       0.729014   1.655892  -1.809650    0.000440   0.000236   0.000406
-   5 H      -2.165720   1.295298  -0.089322   -0.000681  -0.000006   0.000676
-   6 Cl      0.594000  -2.367157   0.469991   -0.000476  -0.004677  -0.001360
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
-string: finished bead   9 energy=       -595.652189
- string: sum0,sum0_old=   2.6437636668963031E-002   2.7862771160509392E-002                    1 T  0.10000000000000001                         1
- string: gmax,grms,xrms,xmax=   4.8201397425502994E-002   1.2119230968671933E-002   4.4382137685689289E-003   4.4735297499439816E-002
-@zts     6   0.004438   0.044735   -595.7626426   -595.6378763   -595.6466434   -595.6378763   -595.6809708    239.7
+ string: finished bead   9 energy=       -595.273399
+ string: gmax,grms,xrms,xmax=   1.7939324241323977       0.24447577701163498       0.50501010265189217        5.2371023941501988     
+@zts     6   0.505010   5.237102   -595.6511572   -595.6097821   -595.6498342   -593.8936556   -595.3167699    217.9
  string: Path Energy #                    6
- string:                     1  -595.76264263441408     
- string:                     2  -595.75719352632984     
- string:                     3  -595.73044337749627     
- string:                     4  -595.68208199788592     
- string:                     5  -595.64511136827434     
- string:                     6  -595.63787633117806     
- string:                     7  -595.64470527736182     
- string:                     8  -595.65082157185168     
- string:                     9  -595.65218877972961     
- string:                    10  -595.64664337884915     
+ string:                     1  -595.65115723478709     
+ string:                     2  -595.36051050430990     
+ string:                     3  -593.89365561137106     
+ string:                     4  -595.23083458212295     
+ string:                     5  -595.55330074917413     
+ string:                     6  -595.60978214050931     
+ string:                     7  -595.54094313250596     
+ string:                     8  -595.40428218895863     
+ string:                     9  -595.27339868089859     
+ string:                    10  -595.64983419772432     
  string: iteration #                    7
- string: Fixed Point step
- string: <g|s>=   5.7228948483053158E-003
- string: <s|s>=  0.18275643048137150     
+ string: Damped Verlet step, stepsize=  0.10000000000000001     
  string: running bead                     2
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.48949051    1.05475684   -0.68500191     2.000
+     2   -0.00482653    4.14749133    1.52746043     1.720
+     3    0.14155798    1.95073064    0.39084729     1.300
+     4    0.53817312    0.94569932   -2.28524778     1.300
+     5   -2.08693516    0.72662655   -0.18082165     1.300
+     6    0.49784095   -1.20157327    0.58318364     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     16,     0 )       0
+    2 (     24,     0 )       0
+    3 (      1,     0 )       0
+    4 (     13,     0 )       0
+    5 (     11,     0 )       0
+    6 (     24,     0 )       0
+ number of -cosmo- surface points =       89
+ molecular surface =     87.187 angstrom**2
+ molecular volume  =     54.223 angstrom**3
+ G(cav/disp)       =      1.296 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -109517,31 +76167,6 @@ string: finished bead   9 energy=       -595.652189
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.24569822    2.29987017    0.02162327     2.000
-     2   -0.42744744    4.95871766    0.36595243     1.720
-     3    0.80423801    1.78522488    1.67465424     1.300
-     4    0.76727548    1.74910495   -1.68413685     1.300
-     5   -2.07183538    1.35055718   -0.01257654     1.300
-     6    0.58589470   -3.41438880    0.29528548     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   172 )     172
-    2 (     23,   358 )     358
-    3 (     10,   134 )     134
-    4 (     10,   143 )     143
-    5 (     14,   138 )     138
-    6 (     28,   507 )     507
- number of -cosmo- surface points =      105
- molecular surface =     89.911 angstrom**2
- molecular volume  =     55.484 angstrom**3
- G(cav/disp)       =      1.310 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -109577,7 +76202,7 @@ string: finished bead   9 energy=       -595.652189
 
 
 
- Forming initial guess at     239.7s
+ Forming initial guess at     218.0s
 
 
  Loading old vectors from job with title :
@@ -109585,7 +76210,7 @@ string: finished bead   9 energy=       -595.652189
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     239.7s
+ Starting SCF solution at     218.0s
 
 
 
@@ -109598,284 +76223,291 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 105
-rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 105
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.820D+04 #integrals = 1.683D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.7576336824  1.22D-02  3.82D-03    235.2
-                 2     -595.7576439951  1.73D-04  5.92D-05    235.3
-                 3     -595.7576436316  1.90D-05  6.69D-06    235.4
-                 4     -595.7576437019  2.59D-06  9.67D-07    235.5
-                 5     -595.7576436729  1.13D-06  4.46D-07    235.5
-                 6     -595.7576437161  5.22D-07  1.84D-07    235.6
+                 1     -595.2492366210  3.39D-01  9.77D-02    218.1
+                 2     -595.2539416425  1.49D-02  3.72D-03    218.2
+                 3     -595.2539690095  7.40D-04  3.81D-04    218.3
+                 4     -595.2539691134  1.04D-04  5.13D-05    218.5
+                 5     -595.2539691160  1.50D-05  6.98D-06    218.7
+                 6     -595.2539691209  2.19D-06  9.64D-07    218.9
+                 7     -595.2539691130  3.33D-07  1.20D-07    219.0
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7576437161
- (electrostatic) solvation energy =       595.7576437161 (******** kcal/mol)
+                 sol phase energy =      -595.2539691130
+ (electrostatic) solvation energy =       595.2539691130 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.757643716094
-      One-electron energy =  -1003.237088622982
-      Two-electron energy =    319.048485409200
- Nuclear repulsion energy =     81.890958093115
-             COSMO energy =      6.540001404573
+         Total SCF energy =   -595.253969113009
+      One-electron energy =  -1066.720383626727
+      Two-electron energy =    351.109134532362
+ Nuclear repulsion energy =    113.272532705784
+             COSMO energy =      7.084747275572
 
-        Time for solution =      0.5s
+        Time for solution =      1.0s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9723
-    2  -26.1090
-    3  -11.2220
-    4  -10.3612
-    5   -7.8241
-    6   -7.8241
-    7   -7.8240
-    8   -1.5376
-    9   -0.9469
-   10   -0.9232
-   11   -0.6629
-   12   -0.6533
-   13   -0.6217
-   14   -0.5019
-   15   -0.5018
-   16   -0.3626
-   17   -0.3624
-   18   -0.3590
-   19    0.3035
-   20    0.3425
-   21    0.3645
-   22    0.3884
-   23    0.7440
-   24    0.8688
-   25    0.8728
-   26    0.8828
-   27    0.9592
-   28    0.9632
+    1 -104.0490
+    2  -25.8115
+    3  -11.0624
+    4  -10.4603
+    5   -7.9254
+    6   -7.9180
+    7   -7.9178
+    8   -1.2998
+    9   -1.2441
+   10   -0.8605
+   11   -0.7049
+   12   -0.6775
+   13   -0.5221
+   14   -0.4121
+   15   -0.3979
+   16   -0.3576
+   17   -0.3549
+   18   -0.2753
+   19    0.3213
+   20    0.3654
+   21    0.3913
+   22    0.5439
+   23    0.7680
+   24    0.8098
+   25    0.8250
+   26    0.8327
+   27    0.9144
+   28    1.0776
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    9  Occ=2.000000D+00  E=-9.468551D-01
-              MO Center=  2.0D-01, -1.1D+00,  1.3D-01, r^2= 2.6D+00
+ Vector    8  Occ=2.000000D+00  E=-1.299809D+00
+              MO Center= -4.6D-03,  9.9D-01,  3.6D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.484923  6 Cl s                 30      0.480399  6 Cl s          
-    26     -0.402046  6 Cl s                  6      0.272485  1 C  s          
+    15      0.525722  2 F  s                  6      0.333190  1 C  s          
+    30      0.293883  6 Cl s                 26     -0.232372  6 Cl s          
+    10     -0.162930  2 F  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.231710D-01
-              MO Center= -1.8D-02,  5.3D-01,  6.7D-02, r^2= 3.1D+00
+ Vector    9  Occ=2.000000D+00  E=-1.244114D+00
+              MO Center=  1.1D-02,  1.1D+00,  4.4D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.502002  1 C  s                 34     -0.291108  6 Cl s          
-    30     -0.275873  6 Cl s                 15     -0.247715  2 F  s          
-    26      0.233822  6 Cl s                  2      0.184440  1 C  s          
-     1     -0.173966  1 C  s          
+    15      0.597885  2 F  s                  6     -0.347235  1 C  s          
+    30     -0.318280  6 Cl s                 26      0.251544  6 Cl s          
+    10     -0.186795  2 F  s                 11      0.171729  2 F  s          
+    34     -0.153115  6 Cl s          
 
- Vector   11  Occ=2.000000D+00  E=-6.629492D-01
-              MO Center= -1.7D-01,  2.0D+00,  1.2D-01, r^2= 1.3D+00
+ Vector   10  Occ=2.000000D+00  E=-8.605072D-01
+              MO Center=  1.9D-02,  5.6D-03,  1.0D-01, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.336177  2 F  pz                14      0.312676  2 F  pz         
-     5      0.226152  1 C  pz                16      0.217026  2 F  px         
-     9      0.210805  1 C  pz                12      0.201043  2 F  px         
+     6      0.554858  1 C  s                 34     -0.544157  6 Cl s          
+    30     -0.398589  6 Cl s                 26      0.319380  6 Cl s          
+     1     -0.155806  1 C  s                 19      0.153039  3 H  s          
 
- Vector   12  Occ=2.000000D+00  E=-6.532841D-01
-              MO Center= -2.1D-01,  2.0D+00,  6.2D-02, r^2= 1.3D+00
+ Vector   11  Occ=2.000000D+00  E=-7.048677D-01
+              MO Center= -2.3D-01,  3.3D-01, -3.0D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.371407  2 F  px                12      0.344513  2 F  px         
-     7      0.221798  1 C  px                18     -0.218533  2 F  pz         
-     3      0.213411  1 C  px                14     -0.202718  2 F  pz         
+     3      0.328847  1 C  px                 7      0.261083  1 C  px         
+    23     -0.222282  5 H  s                 31      0.215755  6 Cl px         
+    21      0.171162  4 H  s          
 
- Vector   13  Occ=2.000000D+00  E=-6.217362D-01
-              MO Center= -1.7D-01,  2.1D+00,  1.6D-01, r^2= 1.3D+00
+ Vector   12  Occ=2.000000D+00  E=-6.774630D-01
+              MO Center= -6.4D-02,  4.7D-01, -1.8D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.462448  2 F  py                13      0.389961  2 F  py         
-     4     -0.266728  1 C  py                18      0.172776  2 F  pz         
-    14      0.151391  2 F  pz         
+     5      0.279572  1 C  pz                33      0.230182  6 Cl pz         
+     9      0.213988  1 C  pz                19      0.204032  3 H  s          
+     4      0.202009  1 C  py                 8      0.158251  1 C  py         
+    15     -0.158539  2 F  s                 21     -0.155284  4 H  s          
 
- Vector   14  Occ=2.000000D+00  E=-5.019295D-01
-              MO Center= -3.0D-01,  1.6D+00,  1.7D-02, r^2= 1.7D+00
+ Vector   13  Occ=2.000000D+00  E=-5.221374D-01
+              MO Center=  2.5D-02,  6.0D-03,  3.8D-02, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.420879  2 F  px                12      0.352303  2 F  px         
-     3     -0.304035  1 C  px                24      0.248772  5 H  s          
-    23      0.225646  5 H  s                 22     -0.165999  4 H  s          
-     7     -0.163907  1 C  px                21     -0.150411  4 H  s          
+    32      0.426554  6 Cl py                34     -0.293792  6 Cl s          
+     4     -0.248289  1 C  py                36      0.218167  6 Cl py         
+    28     -0.197146  6 Cl py                 8     -0.192239  1 C  py         
+    33     -0.184357  6 Cl pz                 9      0.154095  1 C  pz         
+     5      0.151051  1 C  pz         
 
- Vector   15  Occ=2.000000D+00  E=-5.018231D-01
-              MO Center=  5.5D-03,  1.7D+00,  1.5D-01, r^2= 1.6D+00
+ Vector   14  Occ=2.000000D+00  E=-4.121060D-01
+              MO Center=  1.7D-01,  1.0D-01,  3.4D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.417725  2 F  pz                14      0.350462  2 F  pz         
-     5     -0.302023  1 C  pz                19     -0.219186  3 H  s          
-    20     -0.209320  3 H  s                 22      0.187820  4 H  s          
-     9     -0.171361  1 C  pz                21      0.169598  4 H  s          
+    33      0.424364  6 Cl pz                37      0.392957  6 Cl pz         
+    36      0.240343  6 Cl py                32      0.230463  6 Cl py         
+    17      0.213421  2 F  py                29     -0.194241  6 Cl pz         
+    18      0.182484  2 F  pz                31      0.181338  6 Cl px         
+    13      0.178815  2 F  py                35      0.166220  6 Cl px         
 
- Vector   16  Occ=2.000000D+00  E=-3.626183D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.6D-01, r^2= 1.3D+00
+ Vector   15  Occ=2.000000D+00  E=-3.979217D-01
+              MO Center=  1.6D-01, -3.4D-01,  2.1D-01, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.580261  6 Cl pz                33      0.549041  6 Cl pz         
-    29     -0.262830  6 Cl pz         
+    31      0.495299  6 Cl px                35      0.490719  6 Cl px         
+    33     -0.252917  6 Cl pz                37     -0.252633  6 Cl pz         
+    27     -0.226681  6 Cl px                 3     -0.158221  1 C  px         
 
- Vector   17  Occ=2.000000D+00  E=-3.624319D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.6D-01, r^2= 1.3D+00
+ Vector   16  Occ=2.000000D+00  E=-3.576063D-01
+              MO Center= -2.1D-03,  2.1D+00,  7.8D-01, r^2= 6.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.581227  6 Cl px                31      0.550338  6 Cl px         
-    27     -0.263409  6 Cl px         
+    18      0.472282  2 F  pz                14      0.371291  2 F  pz         
+    17     -0.344471  2 F  py                13     -0.274979  2 F  py         
+    16     -0.244991  2 F  px                12     -0.192571  2 F  px         
 
- Vector   18  Occ=2.000000D+00  E=-3.589967D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.6D-01, r^2= 1.4D+00
+ Vector   17  Occ=2.000000D+00  E=-3.548952D-01
+              MO Center=  1.4D-03,  2.1D+00,  7.7D-01, r^2= 7.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.575384  6 Cl py                32      0.552605  6 Cl py         
-    28     -0.263639  6 Cl py         
+    16      0.567755  2 F  px                12      0.452171  2 F  px         
+    20      0.379522  3 H  s                  6     -0.255127  1 C  s          
+    18      0.193788  2 F  pz                 8     -0.152961  1 C  py         
 
- Vector   19  Occ=0.000000D+00  E= 3.034621D-01
-              MO Center= -4.6D-02,  9.8D-01,  9.4D-02, r^2= 3.0D+00
+ Vector   18  Occ=2.000000D+00  E=-2.753039D-01
+              MO Center=  8.6D-03,  1.4D+00,  4.9D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.852133  1 C  s                 20     -1.166499  3 H  s          
-    22     -0.953493  4 H  s                 24     -0.949294  5 H  s          
-     8     -0.893419  1 C  py                15      0.269341  2 F  s          
-     4     -0.209142  1 C  py                 7      0.171990  1 C  px         
+    17      0.429322  2 F  py                 6      0.380624  1 C  s          
+    13      0.335817  2 F  py                18      0.325488  2 F  pz         
+    36     -0.272134  6 Cl py                14      0.254024  2 F  pz         
+     4      0.226910  1 C  py                 9      0.223696  1 C  pz         
+    32     -0.222807  6 Cl py                 8      0.195101  1 C  py         
 
- Vector   20  Occ=0.000000D+00  E= 3.424681D-01
-              MO Center= -2.1D-01,  1.0D+00, -2.5D-01, r^2= 2.6D+00
+ Vector   19  Occ=0.000000D+00  E= 3.212984D-01
+              MO Center= -1.3D-01,  1.1D-01, -4.3D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.045670  1 C  s                 22     -0.999324  4 H  s          
-    24     -0.908105  5 H  s                  9     -0.828042  1 C  pz         
-    20      0.797574  3 H  s                  7     -0.488324  1 C  px         
-    15     -0.403033  2 F  s                  8      0.348108  1 C  py         
-    17      0.338564  2 F  py                 5     -0.183700  1 C  pz         
+     6      3.027486  1 C  s                 22     -1.240396  4 H  s          
+    24     -1.190053  5 H  s                 34     -1.127388  6 Cl s          
+    36     -0.773339  6 Cl py                 8     -0.745139  1 C  py         
+    37      0.576335  6 Cl pz                35      0.364389  6 Cl px         
+    20     -0.175952  3 H  s                 30      0.172463  6 Cl s          
 
- Vector   21  Occ=0.000000D+00  E= 3.644813D-01
-              MO Center= -3.6D-01,  8.4D-01, -3.8D-01, r^2= 2.6D+00
+ Vector   20  Occ=0.000000D+00  E= 3.653894D-01
+              MO Center=  8.2D-02,  1.8D-01, -5.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.497385  5 H  s                 22      1.415460  4 H  s          
-     7     -1.190075  1 C  px                 9      0.637301  1 C  pz         
-     3     -0.285813  1 C  px                 8     -0.166949  1 C  py         
-    16      0.159128  2 F  px                 5      0.154151  1 C  pz         
+    22      1.544935  4 H  s                  9      1.458969  1 C  pz         
+    34     -1.370167  6 Cl s                 36     -1.115746  6 Cl py         
+     6      0.912564  1 C  s                  8     -0.901781  1 C  py         
+    35      0.536278  6 Cl px                37      0.521324  6 Cl pz         
+    24     -0.408752  5 H  s                 20     -0.341016  3 H  s          
 
- Vector   22  Occ=0.000000D+00  E= 3.883753D-01
-              MO Center=  2.2D-01,  1.1D+00,  5.7D-01, r^2= 2.2D+00
+ Vector   21  Occ=0.000000D+00  E= 3.913039D-01
+              MO Center= -7.8D-01,  2.4D-01, -3.1D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.537961  3 H  s                  9     -0.951510  1 C  pz         
-     6     -0.874191  1 C  s                  8     -0.631436  1 C  py         
-    15      0.536891  2 F  s                  7     -0.434865  1 C  px         
-    22     -0.431050  4 H  s                 17     -0.414810  2 F  py         
-    24     -0.362979  5 H  s                  5     -0.207411  1 C  pz         
+    24      2.478508  5 H  s                  7      1.783227  1 C  px         
+    22     -1.287085  4 H  s                 34     -0.699790  6 Cl s          
+     9     -0.637666  1 C  pz                36     -0.592002  6 Cl py         
+    37      0.423009  6 Cl pz                 8     -0.395404  1 C  py         
+     6     -0.248108  1 C  s                  3      0.229553  1 C  px         
 
- Vector   23  Occ=0.000000D+00  E= 7.440149D-01
-              MO Center=  2.9D-01, -1.7D+00,  1.4D-01, r^2= 2.8D+00
+ Vector   22  Occ=0.000000D+00  E= 5.439003D-01
+              MO Center=  1.2D-01,  6.2D-01,  1.5D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.745347  6 Cl s                 34     -1.609789  6 Cl s          
-    26     -0.416618  6 Cl s                  6     -0.398173  1 C  s          
-     4     -0.257779  1 C  py                32     -0.198836  6 Cl py         
-    20      0.188682  3 H  s                 36      0.178582  6 Cl py         
+    20      3.645415  3 H  s                  6     -2.252895  1 C  s          
+     8     -1.307454  1 C  py                 9     -1.299491  1 C  pz         
+     7     -0.945299  1 C  px                30     -0.631453  6 Cl s          
+    24     -0.585027  5 H  s                 15     -0.575930  2 F  s          
+    34      0.458164  6 Cl s                 17      0.300447  2 F  py         
 
- Vector   24  Occ=0.000000D+00  E= 8.688326D-01
-              MO Center=  2.6D-01, -1.5D+00,  1.6D-01, r^2= 2.8D+00
+ Vector   23  Occ=0.000000D+00  E= 7.679864D-01
+              MO Center=  1.7D-01, -4.3D-01,  1.6D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.828223  6 Cl pz                31      0.817836  6 Cl px         
-    37      0.765628  6 Cl pz                35     -0.756446  6 Cl px         
-     9      0.356001  1 C  pz                 7     -0.346104  1 C  px         
-    21      0.246549  4 H  s                 29      0.240704  6 Cl pz         
-    27     -0.237653  6 Cl px                32      0.165377  6 Cl py         
+    36     -0.853345  6 Cl py                32      0.818585  6 Cl py         
+    37      0.502842  6 Cl pz                33     -0.488524  6 Cl pz         
+    35      0.428959  6 Cl px                 8      0.425511  1 C  py         
+    31     -0.388433  6 Cl px                34      0.358784  6 Cl s          
+    22      0.338642  4 H  s                 30     -0.302190  6 Cl s          
 
- Vector   25  Occ=0.000000D+00  E= 8.727872D-01
-              MO Center=  2.8D-01, -1.5D+00,  1.3D-01, r^2= 2.8D+00
+ Vector   24  Occ=0.000000D+00  E= 8.098112D-01
+              MO Center=  7.7D-02, -7.6D-01, -7.4D-02, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.850011  6 Cl px                33      0.814292  6 Cl pz         
-    35     -0.787485  6 Cl px                37     -0.755366  6 Cl pz         
-     9     -0.349683  1 C  pz                 7     -0.332416  1 C  px         
-    27     -0.246872  6 Cl px                29     -0.236435  6 Cl pz         
-    23     -0.196603  5 H  s                 19      0.179481  3 H  s          
+    34      1.296628  6 Cl s                 37     -0.965206  6 Cl pz         
+    30     -0.919425  6 Cl s                 33      0.767990  6 Cl pz         
+    20     -0.637391  3 H  s                 32      0.598962  6 Cl py         
+    35     -0.544235  6 Cl px                31      0.412004  6 Cl px         
+    24     -0.380606  5 H  s                 22     -0.273467  4 H  s          
 
- Vector   26  Occ=0.000000D+00  E= 8.828418D-01
-              MO Center=  1.8D-01, -9.6D-01,  1.1D-01, r^2= 3.6D+00
+ Vector   25  Occ=0.000000D+00  E= 8.250500D-01
+              MO Center=  1.5D-02,  6.0D-02, -3.9D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.026644  6 Cl py                36     -0.924245  6 Cl py         
-     4     -0.506112  1 C  py                 8      0.381423  1 C  py         
-     6     -0.343099  1 C  s                 28     -0.299876  6 Cl py         
-    33      0.227843  6 Cl pz                20      0.217576  3 H  s          
-    37     -0.215911  6 Cl pz                19      0.167285  3 H  s          
+    34      1.670677  6 Cl s                 30     -1.200569  6 Cl s          
+    20     -1.005879  3 H  s                  8      0.865888  1 C  py         
+     9      0.626973  1 C  pz                 7      0.620679  1 C  px         
+    22     -0.493707  4 H  s                  6      0.473645  1 C  s          
+    36      0.465600  6 Cl py                31     -0.448426  6 Cl px         
 
- Vector   27  Occ=0.000000D+00  E= 9.591932D-01
-              MO Center= -1.6D-01,  1.0D+00, -1.1D-01, r^2= 2.6D+00
+ Vector   26  Occ=0.000000D+00  E= 8.327286D-01
+              MO Center=  1.7D-02, -6.1D-01,  4.1D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.218399  1 C  pz                 7      0.763628  1 C  px         
-     5     -0.647741  1 C  pz                19     -0.515119  3 H  s          
-     3     -0.416447  1 C  px                37     -0.312110  6 Cl pz         
-    33      0.310406  6 Cl pz                23      0.291305  5 H  s          
-    21      0.253254  4 H  s                 31      0.183321  6 Cl px         
+    35      1.178491  6 Cl px                31     -0.941048  6 Cl px         
+    33      0.666113  6 Cl pz                37     -0.617237  6 Cl pz         
+    24      0.561497  5 H  s                 34     -0.548533  6 Cl s          
+    30      0.357610  6 Cl s                 27      0.263204  6 Cl px         
+     7     -0.248186  1 C  px                 8     -0.240762  1 C  py         
 
- Vector   28  Occ=0.000000D+00  E= 9.631738D-01
-              MO Center= -4.8D-02,  9.6D-01,  1.3D-01, r^2= 2.8D+00
+ Vector   27  Occ=0.000000D+00  E= 9.143694D-01
+              MO Center=  3.7D-01,  5.2D-01,  2.8D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.123671  1 C  px                 9     -0.722424  1 C  pz         
-     3     -0.626993  1 C  px                21     -0.475188  4 H  s          
-    23      0.451945  5 H  s                  5      0.401447  1 C  pz         
-    35     -0.339834  6 Cl px                31      0.336565  6 Cl px         
-    37      0.223955  6 Cl pz                33     -0.222289  6 Cl pz         
+    20      2.381632  3 H  s                 34     -1.569881  6 Cl s          
+    36     -1.094778  6 Cl py                30      0.991885  6 Cl s          
+     6     -0.853171  1 C  s                  7      0.629419  1 C  px         
+    15     -0.549270  2 F  s                 33      0.419548  6 Cl pz         
+     4     -0.389442  1 C  py                19     -0.381832  3 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.077583D+00
+              MO Center= -1.8D-01,  7.0D-01, -1.4D-02, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.689581  1 C  px                 9     -1.616245  1 C  pz         
+    24      1.028525  5 H  s                 20     -1.002698  3 H  s          
+    22     -0.870442  4 H  s                 34      0.722831  6 Cl s          
+     5      0.615412  1 C  pz                21     -0.541176  4 H  s          
+    36      0.518478  6 Cl py                23      0.404625  5 H  s          
 
 
  center of mass
  --------------
- x =   0.12921492 y =   0.10627523 z =   0.25388270
+ x =   0.14531124 y =   0.76947376 z =   0.56675853
 
  moments of inertia (a.u.)
  ------------------
-         952.482344776353         117.971850156722          -0.832282318359
-         117.971850156722          27.455990408845           2.018310483361
-          -0.832282318359           2.018310483361         966.264050107677
+         400.200619576139          35.945057264074          -7.550928502381
+          35.945057264074          59.926084093836         -55.553851148985
+          -7.550928502381         -55.553851148985         369.849009630234
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.19   1.99  0.38  1.54  1.02  1.26
-    2 F    9     9.46   1.98  0.44  2.46  1.55  3.02
-    3 H    1     0.78   0.49  0.29
-    4 H    1     0.79   0.48  0.31
-    5 H    1     0.79   0.48  0.31
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.14
+    1 C    6     7.03   1.99  0.40  2.01  1.18  1.44
+    2 F    9     9.81   1.98  0.42  2.49  1.56  3.35
+    3 H    1     0.58   0.56  0.02
+    4 H    1     0.78   0.50  0.28
+    5 H    1     0.77   0.56  0.20
+    6 Cl  17    17.04   2.00  1.96  5.91  1.11  3.16  0.86  2.04
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -109884,19 +76516,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.493590      0.000000      4.138672
-     1   0 1 0      2.251340      0.000000      5.267957
-     1   0 0 1     -0.423225      0.000000      8.421105
+     1   1 0 0     -0.273087      0.000000      4.075710
+     1   0 1 0     -2.708771      0.000000     26.852274
+     1   0 0 1     -1.530369      0.000000     17.476032
 
-     2   2 0 0    -20.580449      0.000000     13.370254
-     2   1 1 0      2.743382      0.000000    -56.495135
-     2   1 0 1     -0.067469      0.000000      1.582080
-     2   0 2 0    -40.164643      0.000000    459.293611
-     2   0 1 1      0.375479      0.000000     -0.482536
-     2   0 0 2    -20.257382      0.000000      8.331328
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -19.044517      0.000000     10.316158
+     2   1 1 0      0.590105      0.000000    -14.178524
+     2   1 0 1     -0.875149      0.000000      6.083948
+     2   0 2 0    -34.944440      0.000000    191.262146
+     2   0 1 1     -4.611332      0.000000     39.238444
+     2   0 0 2    -21.467160      0.000000     35.003153
 
                               NWChem Gradients Module
                               -----------------------
@@ -109913,41 +76542,67 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.245698   2.299870   0.021623   -0.002831   0.009302  -0.010462
-   2 F      -0.427447   4.958718   0.365952    0.011095  -0.003699   0.018002
-   3 H       0.804238   1.785225   1.674654   -0.005545   0.012872   0.001729
-   4 H       0.767275   1.749105  -1.684137    0.001957  -0.012659  -0.006574
-   5 H      -2.071835   1.350557  -0.012577   -0.004046  -0.012950  -0.003070
-   6 Cl      0.585895  -3.414389   0.295285   -0.000631   0.007133   0.000375
+   1 C      -0.489491   1.054757  -0.685002    0.085409   0.064336   0.408354
+   2 F      -0.004827   4.147491   1.527460   -0.008476  -0.119095  -0.083970
+   3 H       0.141558   1.950731   0.390847   -0.139711  -0.309321  -0.210213
+   4 H       0.538173   0.945699  -2.285248    0.017377  -0.043617   0.085216
+   5 H      -2.086935   0.726627  -0.180822    0.234863  -0.034814   0.014117
+   6 Cl      0.497841  -1.201573   0.583184   -0.189462   0.442511  -0.213504
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.36   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.36   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
-string: finished bead   2 energy=       -595.757644
+ string: finished bead   2 energy=       -595.253969
  string: running bead                     3
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.61294545    1.02804929   -0.84380834     2.000
+     2    0.00910071    3.63122843    1.79248158     1.720
+     3    0.06924891    2.02769864    0.15390402     1.300
+     4    0.54261913    0.94260025   -2.28270486     1.300
+     5   -1.87030473    0.77957202    0.38571570     1.300
+     6    0.43173690   -0.88970777    0.57447080     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     19,     0 )       0
+    2 (     24,     0 )       0
+    3 (      1,     0 )       0
+    4 (     12,     0 )       0
+    5 (      8,     0 )       0
+    6 (     23,     0 )       0
+ number of -cosmo- surface points =       87
+ molecular surface =     84.791 angstrom**2
+ molecular volume  =     52.879 angstrom**3
+ G(cav/disp)       =      1.284 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -109956,31 +76611,6 @@ string: finished bead   2 energy=       -595.757644
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.24248255    2.21981594    0.01857353     2.000
-     2   -0.13984076    4.98925005    0.87886904     1.720
-     3    0.80413403    1.78530025    1.67536331     1.300
-     4    0.75025456    1.74705708   -1.74876225     1.300
-     5   -2.12112788    1.34486006   -0.05261863     1.300
-     6    0.61378992   -3.16303177    0.35519656     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   169 )     169
-    2 (     24,   371 )     371
-    3 (     10,   121 )     121
-    4 (     10,   149 )     149
-    5 (     14,   140 )     140
-    6 (     28,   501 )     501
- number of -cosmo- surface points =      104
- molecular surface =     89.769 angstrom**2
- molecular volume  =     55.349 angstrom**3
- G(cav/disp)       =      1.309 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -110016,7 +76646,7 @@ string: finished bead   2 energy=       -595.757644
 
 
 
- Forming initial guess at     240.7s
+ Forming initial guess at     219.2s
 
 
  Loading old vectors from job with title :
@@ -110024,7 +76654,7 @@ string: finished bead   2 energy=       -595.757644
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     240.7s
+ Starting SCF solution at     219.2s
 
 
 
@@ -110037,298 +76667,293 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 104
-rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 104
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.897D+04 #integrals = 1.732D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.7315761174  1.54D-02  4.61D-03    236.2
-                 2     -595.7315913489  5.05D-04  1.82D-04    236.3
-                 3     -595.7315911064  7.59D-05  2.44D-05    236.4
-                 4     -595.7315912321  1.16D-05  4.36D-06    236.5
-                 5     -595.7315911664  2.38D-06  6.85D-07    236.5
-                 6     -595.7315912739  6.22D-07  2.04D-07    236.6
+                 1     -594.8702848046  2.01D+00  6.01D-01    219.2
+                 2     -595.0183302163  1.12D+00  4.48D-01    219.3
+                 3     -595.0389098071  3.66D-01  1.27D-01    219.4
+                 4     -595.0414060439  3.37D-02  1.62D-02    219.4
+                 5     -595.0416331532  1.03D-03  5.02D-04    219.6
+                 6     -595.0416333311  1.06D-04  6.23D-05    219.8
+                 7     -595.0416333322  1.47D-05  8.47D-06    220.0
+                 8     -595.0416333343  2.11D-06  1.15D-06    220.2
+                 9     -595.0416333313  3.06D-07  1.54D-07    220.3
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7315912739
- (electrostatic) solvation energy =       595.7315912739 (******** kcal/mol)
+                 sol phase energy =      -595.0416333313
+ (electrostatic) solvation energy =       595.0416333313 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.731591273919
-      One-electron energy =  -1004.090208417825
-      Two-electron energy =    319.631598260967
- Nuclear repulsion energy =     82.144248800022
-             COSMO energy =      6.582770082918
+         Total SCF energy =   -595.041633331294
+      One-electron energy =  -1084.729736512230
+      Two-electron energy =    359.944254524639
+ Nuclear repulsion energy =    122.508326648945
+             COSMO energy =      7.235522007352
 
-        Time for solution =      0.5s
+        Time for solution =      1.1s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9724
-    2  -26.0849
-    3  -11.2284
-    4  -10.3614
-    5   -7.8242
-    6   -7.8241
-    7   -7.8241
-    8   -1.4914
-    9   -0.9507
-   10   -0.9179
-   11   -0.6478
-   12   -0.6224
-   13   -0.5767
-   14   -0.5078
-   15   -0.4964
-   16   -0.3631
-   17   -0.3629
-   18   -0.3571
-   19    0.2771
-   20    0.3079
-   21    0.3585
-   22    0.3832
-   23    0.7425
-   24    0.8662
-   25    0.8735
-   26    0.8989
-   27    0.9631
-   28    0.9692
+    1 -104.0492
+    2  -25.8338
+    3  -11.0486
+    4  -10.4674
+    5   -7.9329
+    6   -7.9238
+    7   -7.9229
+    8   -1.3793
+    9   -1.2763
+   10   -0.8505
+   11   -0.7629
+   12   -0.6672
+   13   -0.5124
+   14   -0.4193
+   15   -0.3871
+   16   -0.3727
+   17   -0.3515
+   18   -0.2627
+   19    0.2978
+   20    0.3724
+   21    0.4033
+   22    0.5718
+   23    0.7406
+   24    0.8104
+   25    0.8287
+   26    0.8618
+   27    0.8912
+   28    1.2091
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.491410D+00
-              MO Center= -7.6D-02,  2.5D+00,  4.4D-01, r^2= 4.2D-01
+ Vector    8  Occ=2.000000D+00  E=-1.379337D+00
+              MO Center= -5.2D-02,  5.8D-01,  2.2D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.782625  2 F  s                 10     -0.246654  2 F  s          
-    11      0.235244  2 F  s          
+    15      0.376512  2 F  s                  6      0.373437  1 C  s          
+    30      0.337871  6 Cl s                 26     -0.269373  6 Cl s          
 
- Vector    9  Occ=2.000000D+00  E=-9.506817D-01
-              MO Center=  2.1D-01, -9.4D-01,  1.5D-01, r^2= 2.4D+00
+ Vector    9  Occ=2.000000D+00  E=-1.276320D+00
+              MO Center= -5.5D-03,  1.4D+00,  6.7D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.475583  6 Cl s                 34      0.477811  6 Cl s          
-    26     -0.397672  6 Cl s                  6      0.284059  1 C  s          
+    15      0.694559  2 F  s                  6     -0.276304  1 C  s          
+    30     -0.256871  6 Cl s                 10     -0.216538  2 F  s          
+    11      0.198609  2 F  s                 26      0.198826  6 Cl s          
 
- Vector   10  Occ=2.000000D+00  E=-9.178595D-01
-              MO Center=  6.0D-03,  4.6D-01,  9.2D-02, r^2= 2.9D+00
+ Vector   10  Occ=2.000000D+00  E=-8.505309D-01
+              MO Center=  5.8D-02,  8.1D-02,  1.6D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.512547  1 C  s                 34     -0.304115  6 Cl s          
-    30     -0.283052  6 Cl s                 26      0.241051  6 Cl s          
-    15     -0.215687  2 F  s                  2      0.185199  1 C  s          
-     1     -0.175372  1 C  s          
+    34      0.588249  6 Cl s                  6     -0.533828  1 C  s          
+    30      0.401432  6 Cl s                 26     -0.322702  6 Cl s          
+    15      0.178831  2 F  s                 19     -0.174464  3 H  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.477658D-01
-              MO Center= -9.6D-02,  1.8D+00,  2.2D-01, r^2= 1.5D+00
+ Vector   11  Occ=2.000000D+00  E=-7.628559D-01
+              MO Center= -1.4D-01,  3.3D-01, -3.9D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.253008  1 C  pz                17     -0.245053  2 F  py         
-    18      0.222382  2 F  pz                13     -0.217596  2 F  py         
-     9      0.206877  1 C  pz                14      0.206773  2 F  pz         
-    16      0.171983  2 F  px                19      0.160006  3 H  s          
-    12      0.158344  2 F  px         
+     3      0.255543  1 C  px                 5     -0.236513  1 C  pz         
+     7      0.233093  1 C  px                 9     -0.202473  1 C  pz         
+    21      0.202545  4 H  s                 31      0.200496  6 Cl px         
+    23     -0.197805  5 H  s                 33     -0.172048  6 Cl pz         
 
- Vector   12  Occ=2.000000D+00  E=-6.224294D-01
-              MO Center= -1.3D-01,  1.9D+00,  1.6D-01, r^2= 1.5D+00
+ Vector   12  Occ=2.000000D+00  E=-6.672388D-01
+              MO Center= -4.2D-02,  3.6D-01,  6.6D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.343305  2 F  px                12      0.314672  2 F  px         
-     7      0.238994  1 C  px                 3      0.230582  1 C  px         
-    18     -0.206799  2 F  pz                14     -0.189566  2 F  pz         
+    34      0.251281  6 Cl s                 31      0.243943  6 Cl px         
+     4      0.242214  1 C  py                33      0.237932  6 Cl pz         
+    19      0.185727  3 H  s                  8      0.184545  1 C  py         
+    15     -0.175217  2 F  s                  6     -0.172626  1 C  s          
 
- Vector   13  Occ=2.000000D+00  E=-5.766621D-01
-              MO Center= -7.0D-02,  2.2D+00,  3.7D-01, r^2= 1.3D+00
+ Vector   13  Occ=2.000000D+00  E=-5.123951D-01
+              MO Center= -9.9D-02,  1.2D-01, -4.9D-02, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.353034  2 F  pz                17      0.340850  2 F  py         
-    14      0.304047  2 F  pz                13      0.283465  2 F  py         
-     4     -0.226600  1 C  py                 8     -0.167992  1 C  py         
-    16      0.156799  2 F  px         
+    32      0.425535  6 Cl py                34     -0.244581  6 Cl s          
+    36      0.245667  6 Cl py                 4     -0.213876  1 C  py         
+    33     -0.210642  6 Cl pz                28     -0.197428  6 Cl py         
+     5      0.184223  1 C  pz                 9      0.182815  1 C  pz         
+    24     -0.157105  5 H  s                 22     -0.154833  4 H  s          
 
- Vector   14  Occ=2.000000D+00  E=-5.077837D-01
-              MO Center= -1.7D-01,  1.8D+00,  8.3D-02, r^2= 1.8D+00
+ Vector   14  Occ=2.000000D+00  E=-4.192802D-01
+              MO Center=  1.0D-01,  6.3D-01,  4.3D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.394321  2 F  px                12      0.333903  2 F  px         
-     3     -0.249942  1 C  px                18     -0.219970  2 F  pz         
-    24      0.212902  5 H  s                 22     -0.210242  4 H  s          
-    23      0.188526  5 H  s                 14     -0.186097  2 F  pz         
-    21     -0.185151  4 H  s          
+    33      0.384193  6 Cl pz                18      0.378325  2 F  pz         
+    37      0.355057  6 Cl pz                14      0.313510  2 F  pz         
+    36      0.233894  6 Cl py                29     -0.175896  6 Cl pz         
+    32      0.174303  6 Cl py                22      0.159587  4 H  s          
 
- Vector   15  Occ=2.000000D+00  E=-4.963781D-01
-              MO Center=  8.7D-03,  1.8D+00,  3.8D-01, r^2= 1.6D+00
+ Vector   15  Occ=2.000000D+00  E=-3.870643D-01
+              MO Center=  4.0D-02,  1.4D+00,  7.7D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18     -0.306431  2 F  pz                17      0.291404  2 F  py         
-    14     -0.261213  2 F  pz                 5      0.239520  1 C  pz         
-    13      0.239965  2 F  py                19      0.219739  3 H  s          
-    16     -0.210648  2 F  px                12     -0.178601  2 F  px         
-    20      0.170427  3 H  s                  9      0.157096  1 C  pz         
+    16      0.520538  2 F  px                12      0.417678  2 F  px         
+    20      0.303002  3 H  s                 31     -0.278589  6 Cl px         
+    35     -0.279493  6 Cl px                24     -0.169784  5 H  s          
+     6     -0.160369  1 C  s                 18     -0.156495  2 F  pz         
 
- Vector   16  Occ=2.000000D+00  E=-3.631476D-01
-              MO Center=  3.2D-01, -1.7D+00,  1.9D-01, r^2= 1.3D+00
+ Vector   16  Occ=2.000000D+00  E=-3.727370D-01
+              MO Center=  1.8D-02,  1.6D+00,  8.4D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.546511  6 Cl pz                33      0.516878  6 Cl pz         
-    29     -0.247461  6 Cl pz                35      0.187685  6 Cl px         
-    31      0.177602  6 Cl px         
+    17      0.586041  2 F  py                13      0.459666  2 F  py         
+     6      0.166753  1 C  s                 33      0.164718  6 Cl pz         
+    32      0.163846  6 Cl py                18     -0.151177  2 F  pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.628655D-01
-              MO Center=  3.2D-01, -1.7D+00,  1.9D-01, r^2= 1.3D+00
+ Vector   17  Occ=2.000000D+00  E=-3.515376D-01
+              MO Center= -5.4D-03,  4.3D-01,  3.6D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.550869  6 Cl px                31      0.521287  6 Cl px         
-    27     -0.249524  6 Cl px                37     -0.184795  6 Cl pz         
-    33     -0.174777  6 Cl pz         
+    35      0.447047  6 Cl px                31      0.409641  6 Cl px         
+    16      0.337266  2 F  px                 7     -0.267963  1 C  px         
+    12      0.265691  2 F  px                 3     -0.223038  1 C  px         
+    37     -0.191243  6 Cl pz                27     -0.185901  6 Cl px         
+    23      0.165895  5 H  s                 33     -0.163367  6 Cl pz         
 
- Vector   18  Occ=2.000000D+00  E=-3.570833D-01
-              MO Center=  3.2D-01, -1.6D+00,  2.0D-01, r^2= 1.7D+00
+ Vector   18  Occ=2.000000D+00  E=-2.627251D-01
+              MO Center= -3.0D-02,  8.8D-01,  3.3D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.572736  6 Cl py                32      0.547087  6 Cl py         
-    28     -0.261074  6 Cl py         
+    18      0.414176  2 F  pz                 6      0.368974  1 C  s          
+    36     -0.342654  6 Cl py                14      0.315074  2 F  pz         
+     8      0.269730  1 C  py                 4      0.262638  1 C  py         
+     7      0.259316  1 C  px                 9      0.250944  1 C  pz         
+    32     -0.250411  6 Cl py                17      0.207701  2 F  py         
 
- Vector   19  Occ=0.000000D+00  E= 2.771362D-01
-              MO Center= -6.9D-02,  1.4D+00,  1.6D-01, r^2= 1.9D+00
+ Vector   19  Occ=0.000000D+00  E= 2.977773D-01
+              MO Center= -2.4D-01,  4.0D-01, -6.0D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.889542  3 H  s                  8      0.830033  1 C  py         
-    15     -0.440667  2 F  s                 17      0.387676  2 F  py         
-     9     -0.372517  1 C  pz                 4      0.342579  1 C  py         
-     7     -0.326734  1 C  px                13      0.219840  2 F  py         
-     6     -0.209230  1 C  s                 18      0.173197  2 F  pz         
+     6      2.070525  1 C  s                 22     -1.309229  4 H  s          
+    24     -1.191840  5 H  s                  9     -0.347329  1 C  pz         
+    37      0.320366  6 Cl pz                34     -0.275330  6 Cl s          
+     8     -0.268639  1 C  py                 7     -0.194883  1 C  px         
+    30      0.184731  6 Cl s                 20      0.165401  3 H  s          
 
- Vector   20  Occ=0.000000D+00  E= 3.078736D-01
-              MO Center= -2.4D-01,  8.0D-01, -3.4D-01, r^2= 3.1D+00
+ Vector   20  Occ=0.000000D+00  E= 3.724360D-01
+              MO Center=  5.3D-02, -1.4D-01,  9.8D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.138733  1 C  s                 22     -1.272155  4 H  s          
-    24     -1.219220  5 H  s                 20     -0.643077  3 H  s          
-     8     -0.395054  1 C  py                 9     -0.321054  1 C  pz         
-     1     -0.168151  1 C  s          
+     6      2.633168  1 C  s                 34     -2.287914  6 Cl s          
+    36     -1.459649  6 Cl py                 9      1.186183  1 C  pz         
+    37      1.139963  6 Cl pz                 8     -1.089497  1 C  py         
+    35      0.838328  6 Cl px                 7      0.685217  1 C  px         
+    20     -0.566799  3 H  s                 22      0.313360  4 H  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.584867D-01
-              MO Center= -3.7D-01,  8.4D-01, -4.0D-01, r^2= 2.6D+00
+ Vector   21  Occ=0.000000D+00  E= 4.032871D-01
+              MO Center= -4.8D-01,  3.6D-01, -4.4D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.461831  5 H  s                 22      1.396779  4 H  s          
-     7     -1.149584  1 C  px                 9      0.659444  1 C  pz         
-     3     -0.281093  1 C  px                 5      0.162124  1 C  pz         
-     8     -0.162279  1 C  py         
+    24      2.615339  5 H  s                 22     -2.258192  4 H  s          
+     7      1.670697  1 C  px                 9     -1.522317  1 C  pz         
+    34     -0.321635  6 Cl s                  3      0.185802  1 C  px         
+     5     -0.162212  1 C  pz                36     -0.151654  6 Cl py         
 
- Vector   22  Occ=0.000000D+00  E= 3.832410D-01
-              MO Center=  2.7D-01,  1.0D+00,  6.4D-01, r^2= 2.3D+00
+ Vector   22  Occ=0.000000D+00  E= 5.718370D-01
+              MO Center=  3.6D-02,  4.8D-01, -1.3D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.830906  3 H  s                  9     -1.198136  1 C  pz         
-     7     -0.652018  1 C  px                 6     -0.636157  1 C  s          
-    22     -0.613265  4 H  s                 24     -0.613694  5 H  s          
-     8     -0.404362  1 C  py                15      0.335244  2 F  s          
-    17     -0.292161  2 F  py                 5     -0.244964  1 C  pz         
+    20      3.720402  3 H  s                  6     -2.312124  1 C  s          
+     8     -1.557155  1 C  py                 9     -1.042809  1 C  pz         
+    15     -0.711151  2 F  s                 30     -0.630938  6 Cl s          
+     7     -0.593387  1 C  px                36     -0.378105  6 Cl py         
+    17      0.229338  2 F  py                18      0.222266  2 F  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.424780D-01
-              MO Center=  3.1D-01, -1.6D+00,  1.7D-01, r^2= 2.6D+00
+ Vector   23  Occ=0.000000D+00  E= 7.406281D-01
+              MO Center= -6.5D-02,  1.9D-01, -1.4D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.741802  6 Cl s                 34     -1.598600  6 Cl s          
-    26     -0.417571  6 Cl s                  6     -0.329802  1 C  s          
-     4     -0.248359  1 C  py                32     -0.219893  6 Cl py         
-    36      0.209677  6 Cl py                 8      0.179225  1 C  py         
-    20      0.170970  3 H  s          
+    36     -0.857707  6 Cl py                20      0.803044  3 H  s          
+    37      0.734637  6 Cl pz                24      0.689651  5 H  s          
+    33     -0.648464  6 Cl pz                34     -0.564335  6 Cl s          
+    32      0.540916  6 Cl py                 6     -0.533648  1 C  s          
+     9     -0.468404  1 C  pz                35      0.465762  6 Cl px         
 
- Vector   24  Occ=0.000000D+00  E= 8.662491D-01
-              MO Center=  2.7D-01, -1.3D+00,  1.8D-01, r^2= 2.8D+00
+ Vector   24  Occ=0.000000D+00  E= 8.104205D-01
+              MO Center=  1.0D-01, -4.6D-01,  2.1D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.899511  6 Cl px                35     -0.827587  6 Cl px         
-    33     -0.721579  6 Cl pz                37      0.663998  6 Cl pz         
-     7     -0.395278  1 C  px                 9      0.335164  1 C  pz         
-    27     -0.261721  6 Cl px                21      0.247290  4 H  s          
-    29      0.209946  6 Cl pz                23     -0.201052  5 H  s          
+    20      0.965480  3 H  s                 32     -0.850231  6 Cl py         
+    35      0.787582  6 Cl px                34     -0.742274  6 Cl s          
+    31     -0.677624  6 Cl px                36      0.628335  6 Cl py         
+    30      0.424303  6 Cl s                  8     -0.355254  1 C  py         
+     6     -0.352903  1 C  s                 37      0.336829  6 Cl pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.734875D-01
-              MO Center=  2.7D-01, -1.4D+00,  1.4D-01, r^2= 2.7D+00
+ Vector   25  Occ=0.000000D+00  E= 8.286711D-01
+              MO Center=  5.9D-01, -5.2D-01, -1.3D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.920133  6 Cl pz                37     -0.853437  6 Cl pz         
-    31      0.737258  6 Cl px                35     -0.682760  6 Cl px         
-     9     -0.466996  1 C  pz                 7     -0.346646  1 C  px         
-    29     -0.267183  6 Cl pz                20      0.243392  3 H  s          
-    27     -0.214141  6 Cl px                19      0.201348  3 H  s          
+    34      1.334402  6 Cl s                 37     -0.931518  6 Cl pz         
+    20     -0.866381  3 H  s                 30     -0.854660  6 Cl s          
+    31     -0.822017  6 Cl px                35      0.725051  6 Cl px         
+     8      0.667093  1 C  py                22     -0.564252  4 H  s          
+    33      0.522240  6 Cl pz                32      0.385392  6 Cl py         
 
- Vector   26  Occ=0.000000D+00  E= 8.989420D-01
-              MO Center=  2.2D-01, -1.0D+00,  1.5D-01, r^2= 3.1D+00
+ Vector   26  Occ=0.000000D+00  E= 8.618464D-01
+              MO Center= -2.1D-01, -7.4D-02,  5.9D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.082954  6 Cl py                36     -0.974044  6 Cl py         
-     4     -0.449551  1 C  py                 8      0.343443  1 C  py         
-    28     -0.315822  6 Cl py                 6     -0.262995  1 C  s          
-    20      0.174035  3 H  s                 19      0.162527  3 H  s          
+    34      2.642569  6 Cl s                 20     -1.755810  3 H  s          
+    30     -1.539685  6 Cl s                 24     -1.007562  5 H  s          
+     8      0.907881  1 C  py                36      0.880681  6 Cl py         
+    33     -0.697532  6 Cl pz                35     -0.687067  6 Cl px         
+     6      0.617428  1 C  s                 15      0.298307  2 F  s          
 
- Vector   27  Occ=0.000000D+00  E= 9.631096D-01
-              MO Center= -1.6D-01,  9.4D-01, -1.5D-01, r^2= 2.7D+00
+ Vector   27  Occ=0.000000D+00  E= 8.912389D-01
+              MO Center= -8.9D-03,  6.0D-01, -1.7D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.212495  1 C  pz                 7      0.854411  1 C  px         
-     5     -0.631310  1 C  pz                 3     -0.468070  1 C  px         
-    19     -0.469681  3 H  s                 37     -0.326724  6 Cl pz         
-    23      0.323233  5 H  s                 33      0.318912  6 Cl pz         
-    21      0.230550  4 H  s                 35     -0.220333  6 Cl px         
+    20      1.904836  3 H  s                 36     -0.732725  6 Cl py         
+    34     -0.660143  6 Cl s                  7      0.641192  1 C  px         
+    35     -0.518869  6 Cl px                22     -0.496551  4 H  s          
+    15     -0.492820  2 F  s                 19     -0.489423  3 H  s          
+     3     -0.397964  1 C  px                24     -0.380428  5 H  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.692358D-01
-              MO Center= -5.4D-02,  8.6D-01,  1.3D-01, r^2= 2.9D+00
+ Vector   28  Occ=0.000000D+00  E= 1.209051D+00
+              MO Center= -2.3D-01,  3.8D-01, -3.3D-01, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.031273  1 C  px                 9     -0.771949  1 C  pz         
-     3     -0.594041  1 C  px                21     -0.484712  4 H  s          
-     5      0.438640  1 C  pz                23      0.430366  5 H  s          
-    35     -0.380630  6 Cl px                31      0.368547  6 Cl px         
-    37      0.274516  6 Cl pz                33     -0.266712  6 Cl pz         
+    34      2.632069  6 Cl s                  8      1.505311  1 C  py         
+    36      1.247791  6 Cl py                 9     -0.966437  1 C  pz         
+    20     -0.870959  3 H  s                 30     -0.860324  6 Cl s          
+    37     -0.856793  6 Cl pz                 4     -0.729136  1 C  py         
+    22     -0.732079  4 H  s                  6     -0.675352  1 C  s          
 
 
  center of mass
  --------------
- x =   0.22214308 y =   0.22805033 z =   0.42344532
+ x =   0.09634067 y =   0.78258748 z =   0.61255249
 
  moments of inertia (a.u.)
  ------------------
-         899.063093073981          91.206363313765           1.106893884718
-          91.206363313765          29.233825537746         -37.715161179325
-           1.106893884718         -37.715161179325         903.029341051501
+         314.936235660407          26.380057713304          -9.153361981482
+          26.380057713304          74.879442642424         -60.752742462713
+          -9.153361981482         -60.752742462713         268.486241555320
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.25   1.99  0.38  1.50  1.06  1.32
-    2 F    9     9.46   1.98  0.44  2.44  1.55  3.05
-    3 H    1     0.75   0.49  0.26
-    4 H    1     0.78   0.47  0.31
-    5 H    1     0.78   0.47  0.31
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.13
+    1 C    6     7.13   1.99  0.40  2.11  1.08  1.55
+    2 F    9     9.80   1.98  0.42  2.50  1.55  3.34
+    3 H    1     0.56   0.55  0.01
+    4 H    1     0.73   0.49  0.23
+    5 H    1     0.75   0.52  0.23
+    6 Cl  17    17.03   2.00  1.96  5.91  1.12  3.21  0.89  1.95
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -110337,19 +76962,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.630923      0.000000      7.154227
-     1   0 1 0      1.839800      0.000000      9.327823
-     1   0 0 1     -0.713610      0.000000     13.933586
+     1   1 0 0     -0.044623      0.000000      2.485324
+     1   0 1 0     -2.269422      0.000000     27.474190
+     1   0 0 1     -1.466882      0.000000     19.092403
 
-     2   2 0 0    -20.464606      0.000000     12.642030
-     2   1 1 0      2.233872      0.000000    -42.619596
-     2   1 0 1     -0.087174      0.000000      2.719946
-     2   0 2 0    -39.684166      0.000000    431.728285
-     2   0 1 1     -0.581284      0.000000     20.477064
-     2   0 0 2    -20.424527      0.000000     14.966345
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -19.655817      0.000000      9.220974
+     2   1 1 0      0.778722      0.000000    -10.819591
+     2   1 0 1     -1.634112      0.000000      5.517023
+     2   0 2 0    -31.082614      0.000000    144.078339
+     2   0 1 1     -4.502445      0.000000     43.147528
+     2   0 0 2    -22.374575      0.000000     44.182476
 
                               NWChem Gradients Module
                               -----------------------
@@ -110366,41 +76988,67 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.242483   2.219816   0.018574    0.015951  -0.014879  -0.022594
-   2 F      -0.139841   4.989250   0.878869    0.022351   0.022229   0.043375
-   3 H       0.804134   1.785300   1.675363   -0.032277   0.025012   0.000785
-   4 H       0.750255   1.747057  -1.748762    0.003179  -0.022789  -0.015811
-   5 H      -2.121128   1.344860  -0.052619   -0.008250  -0.022890  -0.006823
-   6 Cl      0.613790  -3.163032   0.355197   -0.000954   0.013318   0.001068
+   1 C      -0.612945   1.028049  -0.843808    0.241256  -0.054316   0.465551
+   2 F       0.009101   3.631228   1.792482   -0.019263  -0.123128  -0.141717
+   3 H       0.069249   2.027699   0.153904   -0.134081  -0.330067  -0.111738
+   4 H       0.542619   0.942600  -2.282705    0.017677  -0.043539   0.141036
+   5 H      -1.870305   0.779572   0.385716    0.246991  -0.088887   0.014371
+   6 Cl      0.431737  -0.889708   0.574471   -0.352580   0.639937  -0.367503
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.40   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.41   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
-string: finished bead   3 energy=       -595.731591
+ string: finished bead   3 energy=       -595.041633
  string: running bead                     4
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.70612145    0.92493888   -0.97322711     2.000
+     2    1.39828034    4.89817381    3.15609466     1.720
+     3   -0.12773548    2.64331359    0.15769894     1.300
+     4    0.56821744    0.94974236   -2.30893842     1.300
+     5   -2.04483860    0.72144583    0.43923013     1.300
+     6    0.81546816   -1.72113018    1.09485461     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     23,     0 )       0
+    2 (     30,     0 )       0
+    3 (     11,     0 )       0
+    4 (     12,     0 )       0
+    5 (     11,     0 )       0
+    6 (     25,     0 )       0
+ number of -cosmo- surface points =      112
+ molecular surface =    108.404 angstrom**2
+ molecular volume  =     66.815 angstrom**3
+ G(cav/disp)       =      1.402 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -110409,31 +77057,6 @@ string: finished bead   3 energy=       -595.731591
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.21624751    1.98391207   -0.00169668     2.000
-     2    0.09859743    5.08513387    1.30459163     1.720
-     3    0.80189579    1.88528719    1.69590345     1.300
-     4    0.76708748    1.71937857   -1.78621536     1.300
-     5   -2.15866443    1.31473695   -0.06044784     1.300
-     6    0.59807770   -3.03836267    0.34686303     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   169 )     169
-    2 (     24,   387 )     387
-    3 (      8,   108 )     108
-    4 (     10,   152 )     152
-    5 (     14,   144 )     144
-    6 (     28,   489 )     489
- number of -cosmo- surface points =      103
- molecular surface =     89.510 angstrom**2
- molecular volume  =     55.119 angstrom**3
- G(cav/disp)       =      1.308 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -110469,7 +77092,7 @@ string: finished bead   3 energy=       -595.731591
 
 
 
- Forming initial guess at     241.7s
+ Forming initial guess at     220.5s
 
 
  Loading old vectors from job with title :
@@ -110477,452 +77100,7 @@ string: finished bead   3 energy=       -595.731591
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     241.7s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 104 long, buffer is 103
-rtdb_seq_get: "cosmo:qrawe" is 104 long, buffer is 103
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.927D+04 #integrals = 1.745D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6830347348  1.30D-02  3.67D-03    237.2
-                 2     -595.6830479525  2.51D-04  1.40D-04    237.3
-                 3     -595.6830480707  3.41D-05  1.33D-05    237.4
-                 4     -595.6830481803  4.72D-06  1.92D-06    237.4
-                 5     -595.6830482980  1.35D-06  6.25D-07    237.5
-                 6     -595.6830481763  6.33D-07  2.41D-07    237.6
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6830481763
- (electrostatic) solvation energy =       595.6830481763 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.683048176342
-      One-electron energy =  -1001.924877439041
-      Two-electron energy =    318.776543928224
- Nuclear repulsion energy =     80.888045661167
-             COSMO energy =      6.577239673307
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9783
-    2  -26.0185
-    3  -11.2450
-    4  -10.3674
-    5   -7.8303
-    6   -7.8300
-    7   -7.8300
-    8   -1.4099
-    9   -0.9628
-   10   -0.9206
-   11   -0.6354
-   12   -0.6020
-   13   -0.5007
-   14   -0.4958
-   15   -0.4674
-   16   -0.3678
-   17   -0.3674
-   18   -0.3565
-   19    0.1908
-   20    0.2992
-   21    0.3514
-   22    0.3677
-   23    0.7414
-   24    0.8564
-   25    0.8613
-   26    0.9181
-   27    0.9577
-   28    0.9593
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.409918D+00
-              MO Center=  4.9D-02,  2.6D+00,  6.7D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.799088  2 F  s                 10     -0.250116  2 F  s          
-    11      0.237666  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.627785D-01
-              MO Center=  1.7D-01, -6.8D-01,  1.2D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.447079  6 Cl s                 34      0.439033  6 Cl s          
-    26     -0.371546  6 Cl s                  6      0.337838  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.206376D-01
-              MO Center=  4.7D-02,  1.1D-01,  8.0D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.493055  1 C  s                 34     -0.357169  6 Cl s          
-    30     -0.327931  6 Cl s                 26      0.280145  6 Cl s          
-     2      0.184223  1 C  s                  1     -0.169930  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.354412D-01
-              MO Center= -1.9D-02,  1.3D+00,  2.3D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.316005  1 C  pz                 9      0.235494  1 C  pz         
-    19      0.223505  3 H  s                 17     -0.207241  2 F  py         
-    13     -0.183976  2 F  py                 3      0.180201  1 C  px         
-    20      0.153752  3 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.019627D-01
-              MO Center= -1.9D-01,  1.1D+00, -1.0D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.321316  1 C  px                 7      0.266725  1 C  px         
-    21      0.210007  4 H  s                 23     -0.209871  5 H  s          
-     5     -0.189089  1 C  pz                 9     -0.157261  1 C  pz         
-    16      0.157093  2 F  px                22      0.152120  4 H  s          
-    24     -0.152639  5 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-5.006883D-01
-              MO Center=  3.9D-02,  2.4D+00,  6.0D-01, r^2= 1.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.499700  2 F  pz                14      0.425021  2 F  pz         
-    16      0.268401  2 F  px                12      0.228607  2 F  px         
-     8     -0.155093  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.958226D-01
-              MO Center=  1.1D-02,  2.5D+00,  5.7D-01, r^2= 1.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.511658  2 F  px                12      0.435307  2 F  px         
-    18     -0.283779  2 F  pz                14     -0.241322  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.673928D-01
-              MO Center=  6.8D-02,  1.9D+00,  5.2D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.482252  2 F  py                13      0.400511  2 F  py         
-     8     -0.181918  1 C  py                 5      0.154460  1 C  pz         
-
- Vector   16  Occ=2.000000D+00  E=-3.677701D-01
-              MO Center=  3.1D-01, -1.6D+00,  1.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.514313  6 Cl pz                33      0.489801  6 Cl pz         
-    35      0.266075  6 Cl px                31      0.253211  6 Cl px         
-    29     -0.234136  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.674189D-01
-              MO Center=  3.1D-01, -1.6D+00,  1.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.514747  6 Cl px                31      0.490601  6 Cl px         
-    37     -0.262265  6 Cl pz                33     -0.249993  6 Cl pz         
-    27     -0.234451  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.565425D-01
-              MO Center=  3.0D-01, -1.2D+00,  2.4D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.562024  6 Cl py                32      0.527778  6 Cl py         
-    28     -0.252286  6 Cl py                17     -0.187314  2 F  py         
-
- Vector   19  Occ=0.000000D+00  E= 1.908240D-01
-              MO Center= -1.0D-01,  1.3D+00,  9.3D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.695345  1 C  py                 4      0.413911  1 C  py         
-    17      0.355132  2 F  py                15     -0.292087  2 F  s          
-    13      0.226696  2 F  py                20      0.219426  3 H  s          
-    18      0.199594  2 F  pz                 6      0.159041  1 C  s          
-     7     -0.159649  1 C  px                36      0.153754  6 Cl py         
-
- Vector   20  Occ=0.000000D+00  E= 2.992182D-01
-              MO Center= -2.3D-01,  8.0D-01, -2.5D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.151604  1 C  s                 24     -1.203390  5 H  s          
-    22     -1.195325  4 H  s                 20     -0.783882  3 H  s          
-     8     -0.360376  1 C  py                 9     -0.216696  1 C  pz         
-     1     -0.161422  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.514339D-01
-              MO Center= -3.5D-01,  8.1D-01, -4.6D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.477966  4 H  s                 24     -1.468568  5 H  s          
-     7     -1.179025  1 C  px                 9      0.698559  1 C  pz         
-     3     -0.270469  1 C  px                 5      0.160321  1 C  pz         
-     8     -0.157834  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 3.677078D-01
-              MO Center=  3.0D-01,  9.6D-01,  6.9D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.037010  3 H  s                  9     -1.313246  1 C  pz         
-     7     -0.748502  1 C  px                24     -0.714713  5 H  s          
-    22     -0.710208  4 H  s                  6     -0.480379  1 C  s          
-     5     -0.238605  1 C  pz                 8     -0.213646  1 C  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.413612D-01
-              MO Center=  3.3D-01, -1.7D+00,  1.8D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.749341  6 Cl s                 34     -1.601750  6 Cl s          
-    26     -0.419780  6 Cl s                  6     -0.269857  1 C  s          
-    32     -0.257155  6 Cl py                36      0.249174  6 Cl py         
-     4     -0.201585  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.564242D-01
-              MO Center=  2.3D-01, -1.1D+00,  1.8D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.845034  6 Cl px                35     -0.768027  6 Cl px         
-    33     -0.713825  6 Cl pz                37      0.649198  6 Cl pz         
-     7     -0.474483  1 C  px                 9      0.424803  1 C  pz         
-    21      0.283767  4 H  s                 27     -0.246497  6 Cl px         
-    23     -0.226144  5 H  s                 29      0.208203  6 Cl pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.613316D-01
-              MO Center=  2.2D-01, -1.1D+00,  8.8D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.865270  6 Cl pz                37     -0.791931  6 Cl pz         
-    31      0.710003  6 Cl px                35     -0.650009  6 Cl px         
-     9     -0.577759  1 C  pz                 7     -0.451966  1 C  px         
-    20      0.271500  3 H  s                 19      0.258126  3 H  s          
-    29     -0.251994  6 Cl pz                27     -0.206768  6 Cl px         
-
- Vector   26  Occ=0.000000D+00  E= 9.181210D-01
-              MO Center=  2.4D-01, -1.2D+00,  1.5D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.138194  6 Cl py                36     -1.062790  6 Cl py         
-    28     -0.328901  6 Cl py                 4     -0.265151  1 C  py         
-     6     -0.214464  1 C  s                 21      0.201821  4 H  s          
-    19      0.200456  3 H  s                 23      0.199656  5 H  s          
-    30      0.186797  6 Cl s                 31     -0.186526  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.576959D-01
-              MO Center=  5.3D-02,  6.2D-01, -5.9D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.316757  1 C  px                 3     -0.727844  1 C  px         
-    35     -0.544470  6 Cl px                31      0.522626  6 Cl px         
-    23      0.508473  5 H  s                  9      0.352295  1 C  pz         
-    19     -0.272142  3 H  s                 24      0.168642  5 H  s          
-     5     -0.161232  1 C  pz                36     -0.158397  6 Cl py         
-
- Vector   28  Occ=0.000000D+00  E= 9.592603D-01
-              MO Center= -1.9D-01,  5.8D-01,  3.9D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.368970  1 C  pz                 5     -0.721960  1 C  pz         
-    37     -0.549997  6 Cl pz                33      0.526384  6 Cl pz         
-    21      0.496697  4 H  s                 19     -0.300618  3 H  s          
-     7     -0.184560  1 C  px                 4      0.182519  1 C  py         
-    22      0.176834  4 H  s                 20     -0.167782  3 H  s          
-
-
- center of mass
- --------------
- x =   0.28406742 y =   0.27722858 z =   0.53256804
-
- moments of inertia (a.u.)
- ------------------
-         887.415838631362          64.607888984258           0.613616183726
-          64.607888984258          36.716168184095         -79.002884570691
-           0.613616183726         -79.002884570691         877.948334178428
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.32   1.99  0.41  1.44  1.10  1.39
-    2 F    9     9.52   1.98  0.44  2.43  1.56  3.11
-    3 H    1     0.71   0.49  0.22
-    4 H    1     0.75   0.47  0.27
-    5 H    1     0.75   0.47  0.27
-    6 Cl  17    17.95   2.00  1.96  5.91  1.05  2.94  0.99  3.11
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.729667      0.000000      9.167532
-     1   0 1 0      1.158281      0.000000     10.936915
-     1   0 0 1     -1.033347      0.000000     17.477056
-
-     2   2 0 0    -20.133688      0.000000     12.340211
-     2   1 1 0      1.594232      0.000000    -28.961033
-     2   1 0 1     -0.199327      0.000000      4.806775
-     2   0 2 0    -41.855643      0.000000    421.519835
-     2   0 1 1     -2.271569      0.000000     41.816396
-     2   0 0 2    -20.655150      0.000000     23.433296
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.216248   1.983912  -0.001697   -0.010201  -0.048102  -0.029832
-   2 F       0.098597   5.085134   1.304592    0.023465   0.030755   0.048130
-   3 H       0.801896   1.885287   1.695903   -0.005625   0.040524  -0.000253
-   4 H       0.767087   1.719379  -1.786215    0.001661  -0.018408  -0.012421
-   5 H      -2.158664   1.314737  -0.060448   -0.008319  -0.019463  -0.007334
-   6 Cl      0.598078  -3.038363   0.346863   -0.000981   0.014695   0.001709
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.39   |
-                 ----------------------------------------
-string: finished bead   4 energy=       -595.683048
- string: running bead                     5
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.18772938    1.70668945   -0.02281450     2.000
-     2    0.31378281    5.17443488    1.69284697     1.720
-     3    0.78247886    2.03840342    1.69626761     1.300
-     4    0.77924670    1.70588698   -1.80430455     1.300
-     5   -2.17558660    1.30012731   -0.06079839     1.300
-     6    0.58002091   -2.91305360    0.33451657     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   155 )     155
-    2 (     24,   414 )     414
-    3 (      8,    93 )      93
-    4 (     12,   158 )     158
-    5 (     14,   144 )     144
-    6 (     28,   482 )     482
- number of -cosmo- surface points =      105
- molecular surface =     89.102 angstrom**2
- molecular volume  =     54.761 angstrom**3
- G(cav/disp)       =      1.306 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     242.7s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     242.7s
+ Starting SCF solution at     220.5s
 
 
 
@@ -110936,1377 +77114,38 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.901D+04 #integrals = 1.757D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6455433581  1.24D-02  3.49D-03    238.2
-                 2     -595.6455579148  3.26D-04  2.05D-04    238.3
-                 3     -595.6455584533  5.47D-05  3.37D-05    238.4
-                 4     -595.6455583093  8.55D-06  3.80D-06    238.4
-                 5     -595.6455583211  1.32D-06  8.00D-07    238.5
-                 6     -595.6455583452  2.98D-07  2.40D-07    238.6
+                 1     -595.3641226543  2.26D+00  1.03D+00    220.5
+                 2     -595.5034583130  1.20D+00  6.04D-01    220.6
+                 3     -595.5264345317  4.92D-01  2.22D-01    220.7
+                 4     -595.5318634879  2.59D-01  1.31D-01    220.8
+                 5     -595.5328904214  3.01D-02  6.76D-03    220.9
+                 6     -595.5330150607  1.38D-03  5.72D-04    221.0
+                 7     -595.5330155192  2.68D-04  1.57D-04    221.2
+                 8     -595.5330155386  5.90D-05  3.74D-05    221.5
+                 9     -595.5330155356  1.34D-05  8.75D-06    221.7
+                10     -595.5330155396  3.09D-06  2.04D-06    221.9
+                11     -595.5330155433  7.16D-07  4.66D-07    222.0
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6455583452
- (electrostatic) solvation energy =       595.6455583452 (******** kcal/mol)
+                 sol phase energy =      -595.5330155433
+ (electrostatic) solvation energy =       595.5330155433 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.645558345184
-      One-electron energy =  -1001.225024256402
-      Two-electron energy =    318.607026556017
- Nuclear repulsion energy =     80.473363524599
-             COSMO energy =      6.499075830602
+         Total SCF energy =   -595.533015543315
+      One-electron energy =  -1011.527988665010
+      Two-electron energy =    323.606769638021
+ Nuclear repulsion energy =     85.715638387997
+             COSMO energy =      6.672565095676
 
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9990
-    2  -25.9212
-    3  -11.2555
-    4  -10.3882
-    5   -7.8513
-    6   -7.8504
-    7   -7.8504
-    8   -1.3286
-    9   -0.9864
-   10   -0.9245
-   11   -0.6324
-   12   -0.6163
-   13   -0.4324
-   14   -0.4309
-   15   -0.4222
-   16   -0.3823
-   17   -0.3820
-   18   -0.3515
-   19    0.1382
-   20    0.2950
-   21    0.3483
-   22    0.3796
-   23    0.7400
-   24    0.8382
-   25    0.8398
-   26    0.9231
-   27    0.9522
-   28    0.9618
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.328597D+00
-              MO Center=  1.6D-01,  2.7D+00,  8.8D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.812642  2 F  s                 10     -0.251432  2 F  s          
-    11      0.234002  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.864294D-01
-              MO Center=  1.6D-01, -7.1D-01,  1.1D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.458212  6 Cl s                 34      0.432309  6 Cl s          
-    26     -0.376611  6 Cl s                  6      0.336126  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.245220D-01
-              MO Center=  2.9D-02,  1.0D-01,  4.0D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.505844  1 C  s                 34     -0.357581  6 Cl s          
-    30     -0.320995  6 Cl s                 26      0.274899  6 Cl s          
-     2      0.195177  1 C  s                  1     -0.175388  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.323960D-01
-              MO Center=  2.2D-02,  1.1D+00,  2.3D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.344885  1 C  pz                 9      0.261696  1 C  pz         
-    19      0.245961  3 H  s                  3      0.191627  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.163008D-01
-              MO Center= -2.1D-01,  8.6D-01, -2.1D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.349604  1 C  px                 7      0.259930  1 C  px         
-    23     -0.231050  5 H  s                 21      0.228768  4 H  s          
-     5     -0.201805  1 C  pz                24     -0.165432  5 H  s          
-    22      0.163184  4 H  s                  9     -0.150098  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.324413D-01
-              MO Center=  1.7D-01,  1.3D+00,  5.8D-01, r^2= 4.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.374945  2 F  pz                14      0.310459  2 F  pz         
-    32      0.282512  6 Cl py                36      0.250356  6 Cl py         
-    16      0.230403  2 F  px                 8     -0.223841  1 C  py         
-    12      0.190762  2 F  px                17      0.157537  2 F  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.308927D-01
-              MO Center=  1.6D-01,  2.7D+00,  8.8D-01, r^2= 5.7D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.526270  2 F  px                12      0.433682  2 F  px         
-    18     -0.334848  2 F  pz                14     -0.276016  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.222124D-01
-              MO Center=  1.7D-01,  1.9D+00,  7.2D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.405521  2 F  py                13      0.335144  2 F  py         
-    18     -0.293792  2 F  pz                14     -0.243021  2 F  pz         
-    16     -0.236406  2 F  px                36      0.202025  6 Cl py         
-    32      0.201000  6 Cl py                12     -0.195497  2 F  px         
-
- Vector   16  Occ=2.000000D+00  E=-3.823220D-01
-              MO Center=  3.0D-01, -1.5D+00,  1.9D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.534809  6 Cl pz                33      0.522882  6 Cl pz         
-    29     -0.248491  6 Cl pz                35      0.197770  6 Cl px         
-    31      0.192774  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.820356D-01
-              MO Center=  3.0D-01, -1.5D+00,  1.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.535234  6 Cl px                31      0.524029  6 Cl px         
-    27     -0.248940  6 Cl px                37     -0.196293  6 Cl pz         
-    33     -0.192344  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.515175D-01
-              MO Center=  2.5D-01,  3.2D-01,  4.9D-01, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.458175  6 Cl py                32      0.412497  6 Cl py         
-    17     -0.382544  2 F  py                13     -0.305091  2 F  py         
-    28     -0.197612  6 Cl py                18     -0.167648  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.382223D-01
-              MO Center= -5.6D-02,  9.4D-01,  7.7D-02, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.713271  1 C  py                 4      0.440744  1 C  py         
-    36      0.278298  6 Cl py                17      0.236543  2 F  py         
-    32      0.181873  6 Cl py                18      0.169461  2 F  pz         
-    15     -0.162098  2 F  s                 13      0.157961  2 F  py         
-
- Vector   20  Occ=0.000000D+00  E= 2.949683D-01
-              MO Center= -3.0D-01,  8.0D-01, -3.5D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.132626  1 C  s                 24     -1.264856  5 H  s          
-    22     -1.248455  4 H  s                 20     -0.588331  3 H  s          
-     9     -0.331282  1 C  pz                 7     -0.188906  1 C  px         
-     1     -0.160272  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.482742D-01
-              MO Center= -3.5D-01,  7.9D-01, -5.0D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.543083  4 H  s                 24     -1.517135  5 H  s          
-     7     -1.223153  1 C  px                 9      0.735610  1 C  pz         
-     3     -0.263019  1 C  px                 8     -0.165555  1 C  py         
-     5      0.157705  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.795824D-01
-              MO Center=  3.6D-01,  1.0D+00,  8.0D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.127094  3 H  s                  9     -1.290161  1 C  pz         
-     7     -0.736850  1 C  px                24     -0.642643  5 H  s          
-    22     -0.626467  4 H  s                  6     -0.593788  1 C  s          
-     8     -0.243799  1 C  py                 5     -0.221509  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.400218D-01
-              MO Center=  3.4D-01, -1.8D+00,  1.9D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.743531  6 Cl s                 34     -1.612152  6 Cl s          
-    26     -0.414275  6 Cl s                 32     -0.334728  6 Cl py         
-    36      0.301255  6 Cl py                 6     -0.211343  1 C  s          
-     4     -0.158144  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.382039D-01
-              MO Center=  1.6D-01, -9.8D-01,  1.4D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.081314  6 Cl pz                37     -0.968421  6 Cl pz         
-     9     -0.711156  1 C  pz                29     -0.316024  6 Cl pz         
-     5      0.313169  1 C  pz                21     -0.282841  4 H  s          
-    19      0.230665  3 H  s                 22     -0.183500  4 H  s          
-    20      0.158416  3 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.397658D-01
-              MO Center=  2.7D-01, -9.6D-01,  1.2D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.065461  6 Cl px                35     -0.955662  6 Cl px         
-     7     -0.681728  1 C  px                27     -0.311267  6 Cl px         
-     3      0.306865  1 C  px                23     -0.302750  5 H  s          
-    24     -0.196014  5 H  s                 32      0.191953  6 Cl py         
-    36     -0.173240  6 Cl py                19      0.166824  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 9.231344D-01
-              MO Center=  1.7D-01, -9.2D-01,  7.1D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36     -1.172917  6 Cl py                32      1.120426  6 Cl py         
-    34     -0.476632  6 Cl s                 30      0.434177  6 Cl s          
-     8     -0.318530  1 C  py                21      0.317324  4 H  s          
-    28     -0.317480  6 Cl py                23      0.305464  5 H  s          
-     9      0.292206  1 C  pz                 7      0.187919  1 C  px         
-
- Vector   27  Occ=0.000000D+00  E= 9.522464D-01
-              MO Center=  9.4D-02,  3.6D-01,  1.5D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.231047  1 C  px                 3     -0.641755  1 C  px         
-    35     -0.611419  6 Cl px                31      0.556183  6 Cl px         
-     9     -0.550181  1 C  pz                23      0.441188  5 H  s          
-    21     -0.387132  4 H  s                  5      0.285038  1 C  pz         
-    37      0.283612  6 Cl pz                33     -0.258561  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.618290D-01
-              MO Center= -1.0D-01,  2.4D-01, -8.7D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.277684  1 C  pz                 5     -0.662482  1 C  pz         
-    37     -0.595826  6 Cl pz                 7      0.580483  1 C  px         
-    33      0.541370  6 Cl pz                19     -0.417324  3 H  s          
-     3     -0.331859  1 C  px                35     -0.287025  6 Cl px         
-    31      0.267770  6 Cl px                21      0.254706  4 H  s          
-
-
- center of mass
- --------------
- x =   0.33877914 y =   0.31894161 z =   0.62928912
-
- moments of inertia (a.u.)
- ------------------
-         879.406376419825          39.440485461619          -2.273823876974
-          39.440485461619          49.366455963446        -118.329988864803
-          -2.273823876974        -118.329988864803         854.317825982196
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.36   1.99  0.43  1.41  1.13  1.41
-    2 F    9     9.67   1.98  0.43  2.45  1.57  3.24
-    3 H    1     0.66   0.46  0.20
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.72   0.48  0.24
-    6 Cl  17    17.86   2.00  1.96  5.91  1.06  2.94  0.98  3.02
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.840985      0.000000     10.944163
-     1   0 1 0     -0.023863      0.000000     12.332557
-     1   0 0 1     -1.487168      0.000000     20.616682
-
-     2   2 0 0    -19.832860      0.000000     12.769479
-     2   1 1 0      0.448781      0.000000    -15.937505
-     2   1 0 1     -0.510320      0.000000      8.158394
-     2   0 2 0    -44.918823      0.000000    411.465172
-     2   0 1 1     -5.039144      0.000000     62.336907
-     2   0 0 2    -21.464220      0.000000     33.833559
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.187729   1.706689  -0.022815   -0.010868  -0.014494  -0.023579
-   2 F       0.313783   5.174435   1.692847    0.012919   0.010873   0.024688
-   3 H       0.782479   2.038403   1.696268   -0.000316   0.020085   0.004014
-   4 H       0.779247   1.705887  -1.804305    0.000314  -0.010580  -0.004553
-   5 H      -2.175587   1.300127  -0.060798   -0.002674  -0.011576  -0.003505
-   6 Cl      0.580021  -2.913054   0.334517    0.000625   0.005692   0.002935
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.39   |
-                 ----------------------------------------
-string: finished bead   5 energy=       -595.645558
- string: running bead                     6
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.15747868    1.47685431   -0.02696948     2.000
-     2    0.56755013    5.18251662    2.13346294     1.720
-     3    0.75319549    2.18854295    1.68233200     1.300
-     4    0.77968179    1.70515380   -1.80516119     1.300
-     5   -2.17640232    1.29976515   -0.06067818     1.300
-     6    0.56664500   -2.74859415    0.32375262     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   161 )     161
-    2 (     26,   437 )     437
-    3 (      6,    62 )      62
-    4 (     11,   161 )     161
-    5 (     16,   152 )     152
-    6 (     28,   476 )     476
- number of -cosmo- surface points =      107
- molecular surface =     89.751 angstrom**2
- molecular volume  =     55.216 angstrom**3
- G(cav/disp)       =      1.309 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     243.8s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     243.8s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.905D+04 #integrals = 1.745D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6383981704  1.59D-02  4.06D-03    239.2
-                 2     -595.6384290501  4.64D-04  2.57D-04    239.3
-                 3     -595.6384290425  8.60D-05  5.60D-05    239.3
-                 4     -595.6384291401  1.52D-05  1.01D-05    239.4
-                 5     -595.6384291024  1.76D-06  1.03D-06    239.5
-                 6     -595.6384291540  5.71D-07  1.99D-07    239.6
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6384291540
- (electrostatic) solvation energy =       595.6384291540 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.638429153996
-      One-electron energy =  -1002.707774546806
-      Two-electron energy =    319.368111188906
- Nuclear repulsion energy =     81.246374181310
-             COSMO energy =      6.454860022594
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0312
-    2  -25.8565
-    3  -11.2418
-    4  -10.4209
-    5   -7.8842
-    6   -7.8825
-    7   -7.8825
-    8   -1.2799
-    9   -1.0175
-   10   -0.9181
-   11   -0.6128
-   12   -0.6112
-   13   -0.4357
-   14   -0.4059
-   15   -0.4043
-   16   -0.3838
-   17   -0.3776
-   18   -0.3394
-   19    0.1317
-   20    0.2989
-   21    0.3487
-   22    0.4144
-   23    0.7361
-   24    0.8213
-   25    0.8241
-   26    0.9054
-   27    0.9565
-   28    0.9743
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.279851D+00
-              MO Center=  3.0D-01,  2.7D+00,  1.1D+00, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.818733  2 F  s                 10     -0.251774  2 F  s          
-    11      0.230633  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.017547D+00
-              MO Center=  1.9D-01, -8.8D-01,  1.1D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.496499  6 Cl s                 34      0.448259  6 Cl s          
-    26     -0.403371  6 Cl s                  6      0.295438  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.180768D-01
-              MO Center= -1.7D-02,  2.9D-01, -5.3D-03, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.554196  1 C  s                 34     -0.319607  6 Cl s          
-    30     -0.276994  6 Cl s                 26      0.236749  6 Cl s          
-     2      0.201536  1 C  s                  1     -0.186683  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.127657D-01
-              MO Center= -1.2D-01,  7.8D-01, -2.4D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.296175  1 C  px                 5     -0.270207  1 C  pz         
-    21      0.250105  4 H  s                  7      0.218367  1 C  px         
-     9     -0.206820  1 C  pz                23     -0.198238  5 H  s          
-    22      0.180403  4 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.112003D-01
-              MO Center= -3.4D-02,  9.9D-01,  2.8D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.287422  1 C  pz                 3      0.257987  1 C  px         
-     9      0.236977  1 C  pz                19      0.234996  3 H  s          
-     7      0.206609  1 C  px                23     -0.167577  5 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.356902D-01
-              MO Center=  2.3D-01, -4.6D-01,  2.7D-01, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.458202  6 Cl py                36      0.420295  6 Cl py         
-    28     -0.218007  6 Cl py                 8     -0.199806  1 C  py         
-    17      0.170770  2 F  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.058850D-01
-              MO Center=  3.0D-01, -1.3D+00,  2.1D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.501073  6 Cl pz                37      0.489812  6 Cl pz         
-    31      0.257875  6 Cl px                35      0.251972  6 Cl px         
-    29     -0.235901  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.042988D-01
-              MO Center=  2.9D-01, -1.4D+00,  1.7D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.504807  6 Cl px                35      0.493899  6 Cl px         
-    33     -0.261901  6 Cl pz                37     -0.256360  6 Cl pz         
-    27     -0.237535  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.837814D-01
-              MO Center=  3.0D-01,  2.7D+00,  1.1D+00, r^2= 5.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.545541  2 F  px                12      0.438853  2 F  px         
-    18     -0.318224  2 F  pz                14     -0.256054  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.776055D-01
-              MO Center=  3.0D-01,  2.5D+00,  1.1D+00, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.475627  2 F  pz                14      0.381192  2 F  pz         
-    16      0.310328  2 F  px                12      0.249969  2 F  px         
-    17     -0.226529  2 F  py                20      0.216167  3 H  s          
-    13     -0.190227  2 F  py                 6     -0.165945  1 C  s          
-
- Vector   18  Occ=2.000000D+00  E=-3.393956D-01
-              MO Center=  2.8D-01,  1.8D+00,  8.8D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.507914  2 F  py                13      0.405875  2 F  py         
-    36     -0.279869  6 Cl py                32     -0.238366  6 Cl py         
-     6      0.218991  1 C  s                 18      0.217212  2 F  pz         
-    14      0.171216  2 F  pz                 9      0.169107  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.317321D-01
-              MO Center= -8.1D-03,  4.5D-01,  4.6D-02, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.771217  1 C  py                36      0.444901  6 Cl py         
-     4      0.422597  1 C  py                 6     -0.278532  1 C  s          
-    32      0.246638  6 Cl py                34      0.176810  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 2.988970D-01
-              MO Center= -3.5D-01,  8.0D-01, -4.2D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.081609  1 C  s                 24     -1.328674  5 H  s          
-    22     -1.298187  4 H  s                  9     -0.460847  1 C  pz         
-    20     -0.405016  3 H  s                  7     -0.302433  1 C  px         
-     1     -0.153779  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.487380D-01
-              MO Center= -3.5D-01,  7.9D-01, -5.0D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.559981  4 H  s                 24     -1.522825  5 H  s          
-     7     -1.243884  1 C  px                 9      0.746731  1 C  pz         
-     3     -0.255824  1 C  px                 8     -0.172687  1 C  py         
-     5      0.153412  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 4.143787D-01
-              MO Center=  3.9D-01,  1.1D+00,  8.6D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.151227  3 H  s                  9     -1.207129  1 C  pz         
-     6     -0.771158  1 C  s                  7     -0.661446  1 C  px         
-    22     -0.484865  4 H  s                 24     -0.487171  5 H  s          
-     8     -0.374712  1 C  py                15     -0.286710  2 F  s          
-    17      0.262052  2 F  py                 5     -0.208650  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.360740D-01
-              MO Center=  3.5D-01, -1.8D+00,  1.9D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.723129  6 Cl s                 34     -1.629934  6 Cl s          
-    32     -0.422439  6 Cl py                26     -0.401673  6 Cl s          
-    36      0.341147  6 Cl py                 6     -0.167068  1 C  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.212747D-01
-              MO Center=  2.1D-01, -1.0D+00,  1.4D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.053220  6 Cl pz                37     -0.942816  6 Cl pz         
-     9     -0.500454  1 C  pz                31      0.331846  6 Cl px         
-    29     -0.307026  6 Cl pz                35     -0.296185  6 Cl px         
-     5      0.271620  1 C  pz                19      0.261112  3 H  s          
-    21     -0.185312  4 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.241117D-01
-              MO Center=  2.6D-01, -1.0D+00,  1.5D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.042118  6 Cl px                35     -0.934213  6 Cl px         
-     7     -0.515305  1 C  px                33     -0.345947  6 Cl pz         
-    37      0.310347  6 Cl pz                27     -0.303616  6 Cl px         
-     3      0.260958  1 C  px                23     -0.261917  5 H  s          
-    21      0.214632  4 H  s                  9      0.183489  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 9.053969D-01
-              MO Center=  1.3D-01, -6.8D-01,  5.3D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.294043  6 Cl py                32     -1.053650  6 Cl py         
-    34      0.827683  6 Cl s                  8      0.672616  1 C  py         
-    30     -0.653589  6 Cl s                  9     -0.308965  1 C  pz         
-    21     -0.305791  4 H  s                 23     -0.294265  5 H  s          
-    28      0.292930  6 Cl py                 7     -0.240986  1 C  px         
-
- Vector   27  Occ=0.000000D+00  E= 9.565270D-01
-              MO Center=  9.1D-02,  3.4D-01,  1.6D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.265643  1 C  px                 9     -0.656946  1 C  pz         
-     3     -0.641020  1 C  px                35     -0.597626  6 Cl px         
-    31      0.489203  6 Cl px                23      0.450694  5 H  s          
-    21     -0.416215  4 H  s                  5      0.328660  1 C  pz         
-    37      0.316762  6 Cl pz                33     -0.260470  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.742553D-01
-              MO Center= -9.0D-02,  1.8D-01, -1.2D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.262451  1 C  pz                 5     -0.682454  1 C  pz         
-     7      0.630716  1 C  px                37     -0.604531  6 Cl pz         
-    33      0.490735  6 Cl pz                19     -0.420165  3 H  s          
-     3     -0.371872  1 C  px                35     -0.337925  6 Cl px         
-    31      0.277065  6 Cl px                21      0.261151  4 H  s          
-
-
- center of mass
- --------------
- x =   0.40670922 y =   0.36672610 z =   0.74423137
-
- moments of inertia (a.u.)
- ------------------
-         858.880543906394          11.513140831108          -8.579416988476
-          11.513140831108          70.267479033158        -160.163688140529
-          -8.579416988476        -160.163688140529         812.996127309798
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.46   1.99  0.42  1.42  1.18  1.45
-    2 F    9     9.78   1.98  0.42  2.47  1.58  3.33
-    3 H    1     0.64   0.42  0.22
-    4 H    1     0.72   0.48  0.25
-    5 H    1     0.72   0.48  0.25
-    6 Cl  17    17.68   2.00  1.96  5.91  1.07  2.94  0.95  2.85
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.960815      0.000000     13.152519
-     1   0 1 0     -1.289002      0.000000     13.971137
-     1   0 0 1     -1.957132      0.000000     24.359637
-
-     2   2 0 0    -19.858598      0.000000     14.418221
-     2   1 1 0     -1.206429      0.000000     -1.251442
-     2   1 0 1     -1.137975      0.000000     14.033539
-     2   0 2 0    -45.632140      0.000000    392.630644
-     2   0 1 1     -8.121064      0.000000     84.668598
-     2   0 0 2    -23.097891      0.000000     48.843739
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.157479   1.476854  -0.026969   -0.011746   0.015986  -0.019917
-   2 F       0.567550   5.182517   2.133463    0.001727   0.001146   0.003482
-   3 H       0.753195   2.188543   1.682332    0.007955   0.000189   0.012895
-   4 H       0.779682   1.705154  -1.805161    0.001334  -0.003301  -0.000371
-   5 H      -2.176402   1.299765  -0.060678   -0.001859  -0.004797   0.000359
-   6 Cl      0.566645  -2.748594   0.323753    0.002590  -0.009223   0.003552
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
-string: finished bead   6 energy=       -595.638429
- string: running bead                     7
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.14444236    1.33209512   -0.02367368     2.000
-     2    0.91325812    5.07758593    2.66455351     1.720
-     3    0.72705517    2.27534721    1.65665266     1.300
-     4    0.76331741    1.68644953   -1.80115379     1.300
-     5   -2.17611755    1.29973356   -0.06124383     1.300
-     6    0.54012014   -2.59734562    0.33465470     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   169 )     169
-    2 (     28,   450 )     450
-    3 (      4,    34 )      34
-    4 (     11,   166 )     166
-    5 (     16,   159 )     159
-    6 (     28,   467 )     467
- number of -cosmo- surface points =      108
- molecular surface =     89.860 angstrom**2
- molecular volume  =     55.330 angstrom**3
- G(cav/disp)       =      1.309 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     244.8s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     244.8s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.894D+04 #integrals = 1.790D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6450277745  1.40D-02  3.61D-03    240.2
-                 2     -595.6450493100  5.12D-04  3.62D-04    240.3
-                 3     -595.6450494762  1.01D-04  7.74D-05    240.3
-                 4     -595.6450498185  1.94D-05  1.48D-05    240.4
-                 5     -595.6450498449  1.48D-06  9.48D-07    240.5
-                 6     -595.6450498974  5.40D-07  2.36D-07    240.6
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6450498974
- (electrostatic) solvation energy =       595.6450498974 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.645049897383
-      One-electron energy =  -1004.611228878999
-      Two-electron energy =    320.248109728002
- Nuclear repulsion energy =     82.260884003914
-             COSMO energy =      6.457185249701
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0549
-    2  -25.8367
-    3  -11.2220
-    4  -10.4456
-    5   -7.9091
-    6   -7.9067
-    7   -7.9067
-    8   -1.2638
-    9   -1.0456
-   10   -0.9073
-   11   -0.6012
-   12   -0.5910
-   13   -0.4560
-   14   -0.4218
-   15   -0.4197
-   16   -0.3689
-   17   -0.3664
-   18   -0.3340
-   19    0.1463
-   20    0.3058
-   21    0.3504
-   22    0.4559
-   23    0.7332
-   24    0.8142
-   25    0.8168
-   26    0.8837
-   27    0.9614
-   28    0.9838
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.263756D+00
-              MO Center=  4.8D-01,  2.7D+00,  1.4D+00, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.819686  2 F  s                 10     -0.252006  2 F  s          
-    11      0.230061  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.045606D+00
-              MO Center=  1.9D-01, -8.9D-01,  1.2D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.511953  6 Cl s                 34      0.442916  6 Cl s          
-    26     -0.412114  6 Cl s                  6      0.284902  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.072746D-01
-              MO Center= -3.5D-02,  3.2D-01, -2.1D-02, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.582944  1 C  s                 34     -0.310124  6 Cl s          
-    30     -0.263609  6 Cl s                 26      0.222984  6 Cl s          
-     2      0.193872  1 C  s                  1     -0.189150  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.012311D-01
-              MO Center= -1.8D-01,  6.7D-01, -2.1D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.327679  1 C  px                 7      0.253107  1 C  px         
-    21      0.228213  4 H  s                 23     -0.219794  5 H  s          
-     5     -0.209198  1 C  pz                22      0.172296  4 H  s          
-    24     -0.167139  5 H  s                  9     -0.163015  1 C  pz         
-
- Vector   12  Occ=2.000000D+00  E=-5.910289D-01
-              MO Center=  6.2D-02,  9.3D-01,  3.0D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.316872  1 C  pz                 9      0.276577  1 C  pz         
-    19      0.230666  3 H  s                  3      0.191733  1 C  px         
-     7      0.166184  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.560154D-01
-              MO Center=  2.1D-01, -7.0D-01,  2.0D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.481344  6 Cl py                36      0.416556  6 Cl py         
-    28     -0.228294  6 Cl py                 8     -0.206652  1 C  py         
-     4     -0.176628  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.218328D-01
-              MO Center=  2.9D-01, -1.2D+00,  2.2D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.506315  6 Cl pz                37      0.478059  6 Cl pz         
-    31      0.265656  6 Cl px                35      0.250758  6 Cl px         
-    29     -0.236531  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.196571D-01
-              MO Center=  2.7D-01, -1.3D+00,  1.6D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.510286  6 Cl px                35      0.482568  6 Cl px         
-    33     -0.270193  6 Cl pz                37     -0.255550  6 Cl pz         
-    27     -0.238232  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.689464D-01
-              MO Center=  4.8D-01,  2.7D+00,  1.4D+00, r^2= 4.5D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.569441  2 F  px                12      0.454726  2 F  px         
-    18     -0.288835  2 F  pz                14     -0.231171  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.664104D-01
-              MO Center=  4.8D-01,  2.6D+00,  1.4D+00, r^2= 6.6D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.507039  2 F  pz                14      0.401408  2 F  pz         
-    16      0.284356  2 F  px                17     -0.251349  2 F  py         
-    12      0.226035  2 F  px                13     -0.209038  2 F  py         
-    20      0.156902  3 H  s          
-
- Vector   18  Occ=2.000000D+00  E=-3.340310D-01
-              MO Center=  4.1D-01,  2.1D+00,  1.2D+00, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.509102  2 F  py                13      0.411604  2 F  py         
-     6      0.295121  1 C  s                 18      0.238793  2 F  pz         
-     9      0.229967  1 C  pz                20     -0.203575  3 H  s          
-    14      0.191944  2 F  pz                36     -0.176333  6 Cl py         
-     5      0.154211  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.463255D-01
-              MO Center=  2.4D-02,  1.5D-01,  4.2D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.828889  1 C  py                36      0.596287  6 Cl py         
-     6     -0.494773  1 C  s                  4      0.386895  1 C  py         
-    34      0.296774  6 Cl s                 32      0.283114  6 Cl py         
-    30      0.153850  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.057612D-01
-              MO Center= -3.7D-01,  7.9D-01, -4.5D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.021950  1 C  s                 24     -1.363669  5 H  s          
-    22     -1.330187  4 H  s                  9     -0.555544  1 C  pz         
-     7     -0.376330  1 C  px                20     -0.278218  3 H  s          
-     8      0.199446  1 C  py                30      0.150188  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.503503D-01
-              MO Center= -3.4D-01,  7.8D-01, -4.9D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.553555  4 H  s                 24     -1.510323  5 H  s          
-     7     -1.246355  1 C  px                 9      0.753074  1 C  pz         
-     3     -0.249233  1 C  px                 8     -0.169417  1 C  py         
-     5      0.150394  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 4.558951D-01
-              MO Center=  3.9D-01,  1.1D+00,  8.6D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.153815  3 H  s                  9     -1.130430  1 C  pz         
-     6     -0.893482  1 C  s                  7     -0.603712  1 C  px         
-     8     -0.496615  1 C  py                15     -0.371895  2 F  s          
-    22     -0.358666  4 H  s                 24     -0.359531  5 H  s          
-    17      0.334048  2 F  py                 5     -0.201722  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.331981D-01
-              MO Center=  3.5D-01, -1.7D+00,  2.0D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.706293  6 Cl s                 34     -1.659759  6 Cl s          
-    32     -0.477142  6 Cl py                26     -0.390166  6 Cl s          
-    36      0.343053  6 Cl py                 8     -0.171807  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.142451D-01
-              MO Center=  2.4D-01, -1.1D+00,  1.8D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.062206  6 Cl pz                37     -0.964937  6 Cl pz         
-    31      0.390591  6 Cl px                35     -0.352548  6 Cl px         
-     9     -0.321484  1 C  pz                29     -0.308030  6 Cl pz         
-    19      0.237924  3 H  s                  5      0.221752  1 C  pz         
-    36     -0.200567  6 Cl py                32      0.190673  6 Cl py         
-
- Vector   25  Occ=0.000000D+00  E= 8.167537D-01
-              MO Center=  2.5D-01, -1.1D+00,  1.6D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.054104  6 Cl px                35     -0.956602  6 Cl px         
-    33     -0.411773  6 Cl pz                37      0.373765  6 Cl pz         
-     7     -0.368282  1 C  px                27     -0.305616  6 Cl px         
-    23     -0.228639  5 H  s                  3      0.211687  1 C  px         
-    21      0.199500  4 H  s                 32      0.162559  6 Cl py         
-
- Vector   26  Occ=0.000000D+00  E= 8.837150D-01
-              MO Center=  1.4D-01, -6.6D-01,  7.8D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.415950  6 Cl py                34      1.104647  6 Cl s          
-    32     -1.018180  6 Cl py                 8      0.884771  1 C  py         
-    30     -0.789929  6 Cl s                  4     -0.309355  1 C  py         
-    28      0.281257  6 Cl py                35     -0.259590  6 Cl px         
-    21     -0.242467  4 H  s                 23     -0.237177  5 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.614351D-01
-              MO Center=  7.1D-02,  3.7D-01,  1.7D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.267887  1 C  px                 9     -0.729022  1 C  pz         
-     3     -0.643679  1 C  px                35     -0.564797  6 Cl px         
-    23      0.462224  5 H  s                 21     -0.450358  4 H  s          
-    31      0.409084  6 Cl px                 5      0.368022  1 C  pz         
-    37      0.331753  6 Cl pz                33     -0.241845  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.837600D-01
-              MO Center= -1.1D-01,  2.7D-01, -1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.257182  1 C  pz                 5     -0.702258  1 C  pz         
-     7      0.697941  1 C  px                37     -0.570852  6 Cl pz         
-     3     -0.414449  1 C  px                33      0.408577  6 Cl pz         
-    19     -0.398674  3 H  s                 35     -0.338344  6 Cl px         
-    21      0.299836  4 H  s                 23      0.288372  5 H  s          
-
-
- center of mass
- --------------
- x =   0.49011521 y =   0.39030844 z =   0.89625532
-
- moments of inertia (a.u.)
- ------------------
-         835.721285409828         -23.648835814892         -22.250134569417
-         -23.648835814892         105.046875744158        -202.788351056156
-         -22.250134569417        -202.788351056156         761.908985710032
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.59   1.99  0.39  1.46  1.22  1.53
-    2 F    9     9.81   1.98  0.42  2.47  1.58  3.36
-    3 H    1     0.63   0.40  0.23
-    4 H    1     0.73   0.48  0.26
-    5 H    1     0.73   0.47  0.26
-    6 Cl  17    17.51   2.00  1.96  5.91  1.09  2.95  0.92  2.68
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.147884      0.000000     15.848966
-     1   0 1 0     -2.010755      0.000000     14.797499
-     1   0 0 1     -2.411018      0.000000     29.322325
-
-     2   2 0 0    -20.247003      0.000000     18.437701
-     2   1 1 0     -3.029773      0.000000     16.844142
-     2   1 0 1     -2.210283      0.000000     24.957056
-     2   0 2 0    -44.107264      0.000000    367.079871
-     2   0 1 1    -10.669571      0.000000    107.451949
-     2   0 0 2    -25.425211      0.000000     71.798269
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.144442   1.332095  -0.023674   -0.010135   0.014662  -0.017169
-   2 F       0.913258   5.077586   2.664554   -0.001000   0.004203  -0.001564
-   3 H       0.727055   2.275347   1.656653    0.008779  -0.005136   0.013033
-   4 H       0.763317   1.686450  -1.801154    0.002156   0.000576   0.001215
-   5 H      -2.176118   1.299734  -0.061244   -0.001955  -0.001039   0.002439
-   6 Cl      0.540120  -2.597346   0.334655    0.002156  -0.013265   0.002045
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
-string: finished bead   7 energy=       -595.645050
- string: running bead                     8
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.13486672    1.27266458   -0.01444823     2.000
-     2    1.33161459    4.85792647    3.29344415     1.720
-     3    0.70893096    2.30257900    1.63469897     1.300
-     4    0.74695336    1.68063585   -1.79914176     1.300
-     5   -2.16731371    1.29908344   -0.07291091     1.300
-     6    0.55286801   -2.46226815    0.37887748     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   179 )     179
-    2 (     29,   472 )     472
-    3 (      4,    11 )      11
-    4 (     11,   168 )     168
-    5 (     16,   160 )     160
-    6 (     28,   463 )     463
- number of -cosmo- surface points =      109
- molecular surface =     90.930 angstrom**2
- molecular volume  =     56.073 angstrom**3
- G(cav/disp)       =      1.315 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     245.8s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     245.8s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.859D+04 #integrals = 1.792D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6508664862  1.08D-02  3.72D-03    241.2
-                 2     -595.6508788706  3.35D-04  1.59D-04    241.3
-                 3     -595.6508792032  5.25D-05  3.11D-05    241.3
-                 4     -595.6508797240  2.59D-06  1.73D-06    241.4
-                 5     -595.6508797145  1.00D-06  5.68D-07    241.5
-                 6     -595.6508795896  1.64D-06  1.23D-06    241.6
-                 7     -595.6508795301  6.70D-07  2.91D-07    241.7
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6508795301
- (electrostatic) solvation energy =       595.6508795301 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.650879530083
-      One-electron energy =  -1005.675136343642
-      Two-electron energy =    320.713086019248
- Nuclear repulsion energy =     82.845157981462
-             COSMO energy =      6.466012812851
-
-        Time for solution =      0.6s
+        Time for solution =      1.5s
 
 
              Final eigenvalues
@@ -112314,241 +77153,246 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
               1      
     1 -104.0682
-    2  -25.8264
-    3  -11.2145
-    4  -10.4601
-    5   -7.9237
-    6   -7.9208
-    7   -7.9208
-    8   -1.2524
-    9   -1.0673
-   10   -0.9037
-   11   -0.5974
-   12   -0.5867
-   13   -0.4733
-   14   -0.4299
-   15   -0.4278
-   16   -0.3599
-   17   -0.3592
-   18   -0.3324
-   19    0.1602
-   20    0.3091
-   21    0.3484
-   22    0.4771
-   23    0.7318
-   24    0.8110
-   25    0.8128
-   26    0.8706
-   27    0.9603
-   28    0.9854
+    2  -25.7984
+    3  -11.2237
+    4  -10.4625
+    5   -7.9263
+    6   -7.9229
+    7   -7.9227
+    8   -1.2267
+    9   -1.1093
+   10   -0.9291
+   11   -0.7187
+   12   -0.5453
+   13   -0.4622
+   14   -0.4347
+   15   -0.4081
+   16   -0.3379
+   17   -0.3376
+   18   -0.3227
+   19    0.1437
+   20    0.2574
+   21    0.3525
+   22    0.3978
+   23    0.7306
+   24    0.8154
+   25    0.8378
+   26    0.8679
+   27    0.9485
+   28    1.0327
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.252356D+00
-              MO Center=  7.0D-01,  2.6D+00,  1.7D+00, r^2= 3.9D-01
+ Vector    8  Occ=2.000000D+00  E=-1.226748D+00
+              MO Center=  7.4D-01,  2.6D+00,  1.7D+00, r^2= 3.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.821165  2 F  s                 10     -0.252394  2 F  s          
-    11      0.230272  2 F  s          
+    15      0.833966  2 F  s                 10     -0.253782  2 F  s          
+    11      0.228540  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.067318D+00
-              MO Center=  2.0D-01, -8.2D-01,  1.4D-01, r^2= 1.3D+00
+ Vector    9  Occ=2.000000D+00  E=-1.109332D+00
+              MO Center=  1.2D-01, -3.3D-01,  2.0D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.513162  6 Cl s                 34      0.427564  6 Cl s          
-    26     -0.410406  6 Cl s                  6      0.295811  1 C  s          
+    30      0.452949  6 Cl s                  6      0.386167  1 C  s          
+    26     -0.362043  6 Cl s                 34      0.351922  6 Cl s          
 
- Vector   10  Occ=2.000000D+00  E=-9.037056D-01
-              MO Center= -2.9D-02,  3.0D-01, -1.2D-02, r^2= 2.0D+00
+ Vector   10  Occ=2.000000D+00  E=-9.291247D-01
+              MO Center= -8.5D-04,  3.6D-02, -2.7D-02, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.593269  1 C  s                 34     -0.319303  6 Cl s          
-    30     -0.270970  6 Cl s                 26      0.226639  6 Cl s          
-     1     -0.187795  1 C  s                  2      0.186346  1 C  s          
+     6      0.524173  1 C  s                 34     -0.407911  6 Cl s          
+    30     -0.361941  6 Cl s                 26      0.298150  6 Cl s          
+     2      0.170624  1 C  s                  1     -0.168833  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-5.973636D-01
-              MO Center= -1.7D-01,  6.1D-01, -2.0D-01, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-7.186871D-01
+              MO Center= -3.0D-01,  4.3D-01, -5.1D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.326387  1 C  px                 7      0.260106  1 C  px         
-    21      0.219379  4 H  s                 23     -0.217746  5 H  s          
-     5     -0.195723  1 C  pz                22      0.167411  4 H  s          
-    24     -0.166944  5 H  s                  9     -0.156521  1 C  pz         
+     5      0.298534  1 C  pz                 9      0.272749  1 C  pz         
+     3     -0.269826  1 C  px                 7     -0.242819  1 C  px         
+    21     -0.237166  4 H  s                 23      0.205533  5 H  s          
 
- Vector   12  Occ=2.000000D+00  E=-5.867237D-01
-              MO Center=  8.1D-02,  8.2D-01,  2.9D-01, r^2= 1.7D+00
+ Vector   12  Occ=2.000000D+00  E=-5.452817D-01
+              MO Center= -8.5D-02,  3.0D-01, -4.6D-02, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.318130  1 C  pz                 9      0.285847  1 C  pz         
-    19      0.226903  3 H  s                  3      0.178500  1 C  px         
-     7      0.159433  1 C  px         
+     4      0.298868  1 C  py                 8      0.271461  1 C  py         
+    19      0.213994  3 H  s                 31      0.204313  6 Cl px         
+    33      0.204900  6 Cl pz                20      0.201903  3 H  s          
+    35      0.160632  6 Cl px                37      0.158550  6 Cl pz         
 
- Vector   13  Occ=2.000000D+00  E=-4.733406D-01
-              MO Center=  2.0D-01, -7.2D-01,  1.7D-01, r^2= 2.4D+00
+ Vector   13  Occ=2.000000D+00  E=-4.622354D-01
+              MO Center=  1.9D-01, -6.0D-01,  3.1D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.485285  6 Cl py                36      0.393918  6 Cl py         
-    28     -0.229296  6 Cl py                 8     -0.222466  1 C  py         
-     4     -0.205997  1 C  py         
+    32      0.470973  6 Cl py                36      0.398097  6 Cl py         
+    28     -0.221467  6 Cl py                33     -0.193561  6 Cl pz         
+     9      0.162441  1 C  pz                 7      0.154777  1 C  px         
 
- Vector   14  Occ=2.000000D+00  E=-4.299317D-01
-              MO Center=  3.0D-01, -1.1D+00,  2.6D-01, r^2= 2.0D+00
+ Vector   14  Occ=2.000000D+00  E=-4.346505D-01
+              MO Center=  4.1D-01, -8.5D-01,  5.3D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.502531  6 Cl pz                37      0.465440  6 Cl pz         
-    31      0.269900  6 Cl px                35      0.249825  6 Cl px         
-    29     -0.233600  6 Cl pz         
+    33      0.427360  6 Cl pz                37      0.395309  6 Cl pz         
+    31     -0.341446  6 Cl px                35     -0.319687  6 Cl px         
+    32      0.215681  6 Cl py                36      0.202990  6 Cl py         
+    29     -0.198311  6 Cl pz                27      0.158645  6 Cl px         
 
- Vector   15  Occ=2.000000D+00  E=-4.277659D-01
-              MO Center=  2.6D-01, -1.2D+00,  1.7D-01, r^2= 1.5D+00
+ Vector   15  Occ=2.000000D+00  E=-4.081374D-01
+              MO Center=  1.9D-01, -3.6D-01,  3.4D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.506952  6 Cl px                35      0.470752  6 Cl px         
-    33     -0.278638  6 Cl pz                37     -0.258753  6 Cl pz         
-    27     -0.235537  6 Cl px         
+    31      0.418245  6 Cl px                35      0.393910  6 Cl px         
+    33      0.243098  6 Cl pz                37      0.218252  6 Cl pz         
+     7     -0.195142  1 C  px                27     -0.193541  6 Cl px         
+     3     -0.175624  1 C  px                20     -0.165116  3 H  s          
+    32      0.158027  6 Cl py                36      0.155580  6 Cl py         
 
- Vector   16  Occ=2.000000D+00  E=-3.598955D-01
-              MO Center=  7.0D-01,  2.6D+00,  1.7D+00, r^2= 4.4D-01
+ Vector   16  Occ=2.000000D+00  E=-3.379491D-01
+              MO Center=  7.4D-01,  2.6D+00,  1.7D+00, r^2= 4.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.582645  2 F  px                12      0.464088  2 F  px         
-    18     -0.270015  2 F  pz                14     -0.215610  2 F  pz         
+    16      0.579837  2 F  px                12      0.457814  2 F  px         
+    18     -0.285027  2 F  pz                14     -0.225100  2 F  pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.592194D-01
-              MO Center=  7.0D-01,  2.6D+00,  1.7D+00, r^2= 4.8D-01
+ Vector   17  Occ=2.000000D+00  E=-3.376294D-01
+              MO Center=  7.4D-01,  2.6D+00,  1.7D+00, r^2= 4.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.466865  2 F  pz                14      0.369105  2 F  pz         
-    17     -0.369920  2 F  py                13     -0.298712  2 F  py         
-    16      0.238256  2 F  px                12      0.188603  2 F  px         
+    17      0.546798  2 F  py                13      0.431796  2 F  py         
+    18     -0.310706  2 F  pz                14     -0.245398  2 F  pz         
 
- Vector   18  Occ=2.000000D+00  E=-3.323694D-01
-              MO Center=  6.0D-01,  2.2D+00,  1.5D+00, r^2= 1.9D+00
+ Vector   18  Occ=2.000000D+00  E=-3.226882D-01
+              MO Center=  6.6D-01,  2.4D+00,  1.5D+00, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.457950  2 F  py                13      0.374196  2 F  py         
-     6      0.318678  1 C  s                 18      0.315512  2 F  pz         
-    20     -0.271374  3 H  s                 14      0.258111  2 F  pz         
-     9      0.238312  1 C  pz         
+    18      0.459556  2 F  pz                14      0.364566  2 F  pz         
+    17      0.324648  2 F  py                20     -0.275099  3 H  s          
+    13      0.258228  2 F  py                16      0.230045  2 F  px         
+     6      0.227625  1 C  s                  8      0.189317  1 C  py         
+    12      0.182436  2 F  px         
 
- Vector   19  Occ=0.000000D+00  E= 1.601609D-01
-              MO Center=  4.9D-02,  7.3D-03,  5.6D-02, r^2= 2.5D+00
+ Vector   19  Occ=0.000000D+00  E= 1.436739D-01
+              MO Center= -1.8D-01,  1.5D-01, -2.3D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.866947  1 C  py                36      0.705946  6 Cl py         
-     6     -0.674408  1 C  s                 34      0.401984  6 Cl s          
-     4      0.359006  1 C  py                32      0.298256  6 Cl py         
-    30      0.153273  6 Cl s          
+     9      0.560679  1 C  pz                36     -0.533502  6 Cl py         
+     7      0.521730  1 C  px                 8     -0.497762  1 C  py         
+    34     -0.438817  6 Cl s                 37      0.393754  6 Cl pz         
+     6      0.318858  1 C  s                 35      0.277595  6 Cl px         
+    32     -0.231479  6 Cl py                 4     -0.215128  1 C  py         
 
- Vector   20  Occ=0.000000D+00  E= 3.090943D-01
-              MO Center= -3.8D-01,  7.8D-01, -4.6D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 2.573778D-01
+              MO Center= -4.8D-01,  3.4D-01, -3.5D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.974572  1 C  s                 24     -1.377330  5 H  s          
-    22     -1.347568  4 H  s                  9     -0.615687  1 C  pz         
-     7     -0.415327  1 C  px                 8      0.252916  1 C  py         
-    20     -0.203527  3 H  s                 30      0.167070  6 Cl s          
+     6      1.887997  1 C  s                 24     -1.277824  5 H  s          
+    22     -1.073859  4 H  s                  8     -0.375063  1 C  py         
+    37      0.213594  6 Cl pz                34     -0.206712  6 Cl s          
+    36     -0.159785  6 Cl py         
 
- Vector   21  Occ=0.000000D+00  E= 3.483525D-01
-              MO Center= -3.4D-01,  7.7D-01, -4.8D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.525453D-01
+              MO Center= -9.9D-02,  1.2D+00,  4.1D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.535133  4 H  s                 24     -1.503382  5 H  s          
-     7     -1.243244  1 C  px                 9      0.748110  1 C  pz         
-     3     -0.245748  1 C  px                 8     -0.168384  1 C  py         
+    20      1.727139  3 H  s                  6     -1.315238  1 C  s          
+     8     -0.875918  1 C  py                 9     -0.528019  1 C  pz         
+     4     -0.251234  1 C  py                24      0.248060  5 H  s          
+     7     -0.240756  1 C  px                30     -0.205128  6 Cl s          
+    22      0.198459  4 H  s                 19      0.157412  3 H  s          
 
- Vector   22  Occ=0.000000D+00  E= 4.770860D-01
-              MO Center=  3.6D-01,  1.1D+00,  8.3D-01, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 3.978096D-01
+              MO Center= -2.0D-01,  4.1D-01, -6.8D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.114256  3 H  s                  9     -1.091920  1 C  pz         
-     6     -0.929494  1 C  s                  7     -0.577372  1 C  px         
-     8     -0.539432  1 C  py                15     -0.360586  2 F  s          
-    24     -0.305027  5 H  s                 17      0.302768  2 F  py         
-    22     -0.302505  4 H  s                  5     -0.204823  1 C  pz         
+    22      2.401437  4 H  s                 24     -2.000099  5 H  s          
+     9      1.475172  1 C  pz                 7     -1.421820  1 C  px         
+     6     -0.349187  1 C  s                  3     -0.213746  1 C  px         
+     5      0.213850  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.318124D-01
-              MO Center=  3.6D-01, -1.6D+00,  2.4D-01, r^2= 2.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.305951D-01
+              MO Center=  6.0D-01, -1.2D+00,  7.2D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.698602  6 Cl s                 34     -1.693695  6 Cl s          
-    32     -0.500615  6 Cl py                26     -0.382890  6 Cl s          
-    36      0.323609  6 Cl py                 8     -0.231564  1 C  py         
-    28      0.151216  6 Cl py         
+    30      1.639673  6 Cl s                 34     -1.612215  6 Cl s          
+    32     -0.426796  6 Cl py                26     -0.373194  6 Cl s          
+    36      0.314294  6 Cl py                31      0.251437  6 Cl px         
+    33      0.238367  6 Cl pz                20      0.220877  3 H  s          
+    35     -0.183160  6 Cl px                37     -0.171502  6 Cl pz         
 
- Vector   24  Occ=0.000000D+00  E= 8.109841D-01
-              MO Center=  2.7D-01, -1.1D+00,  2.2D-01, r^2= 2.3D+00
+ Vector   24  Occ=0.000000D+00  E= 8.154411D-01
+              MO Center=  3.6D-01, -7.7D-01,  5.0D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.064000  6 Cl pz                37     -0.977635  6 Cl pz         
-    31      0.412140  6 Cl px                35     -0.374514  6 Cl px         
-    29     -0.307379  6 Cl pz                36     -0.261421  6 Cl py         
-    32      0.240371  6 Cl py                 9     -0.235128  1 C  pz         
-    19      0.223856  3 H  s                  5      0.185984  1 C  pz         
+    33      0.743296  6 Cl pz                37     -0.721669  6 Cl pz         
+    32      0.681454  6 Cl py                36     -0.620057  6 Cl py         
+    31      0.596078  6 Cl px                35     -0.569042  6 Cl px         
+    29     -0.213681  6 Cl pz                28     -0.195948  6 Cl py         
+    19      0.177934  3 H  s                 24      0.172293  5 H  s          
 
- Vector   25  Occ=0.000000D+00  E= 8.127892D-01
-              MO Center=  2.6D-01, -1.1D+00,  1.8D-01, r^2= 2.3D+00
+ Vector   25  Occ=0.000000D+00  E= 8.378362D-01
+              MO Center=  4.1D-01, -9.0D-01,  5.9D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.059499  6 Cl px                35     -0.971875  6 Cl px         
-    33     -0.444235  6 Cl pz                37      0.408099  6 Cl pz         
-    27     -0.306085  6 Cl px                 7     -0.286554  1 C  px         
-    23     -0.210164  5 H  s                 21      0.187660  4 H  s          
-     3      0.182007  1 C  px                32      0.166201  6 Cl py         
+    35     -0.979882  6 Cl px                31      0.936367  6 Cl px         
+    37      0.802556  6 Cl pz                33     -0.781002  6 Cl pz         
+    24     -0.335800  5 H  s                 27     -0.264726  6 Cl px         
+    29      0.221551  6 Cl pz                22      0.184616  4 H  s          
 
- Vector   26  Occ=0.000000D+00  E= 8.705841D-01
-              MO Center=  1.6D-01, -7.1D-01,  1.1D-01, r^2= 3.1D+00
+ Vector   26  Occ=0.000000D+00  E= 8.678921D-01
+              MO Center=  2.5D-01, -4.7D-01,  3.1D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.493657  6 Cl py                34      1.268636  6 Cl s          
-    32     -1.004203  6 Cl py                 8      0.975739  1 C  py         
-    30     -0.854294  6 Cl s                 35     -0.318973  6 Cl px         
-     4     -0.316344  1 C  py                 6     -0.308407  1 C  s          
-    28      0.277782  6 Cl py                31      0.229657  6 Cl px         
+    34      1.342694  6 Cl s                 36      1.301255  6 Cl py         
+    32     -0.889288  6 Cl py                30     -0.877580  6 Cl s          
+     9     -0.839649  1 C  pz                37     -0.657708  6 Cl pz         
+    35     -0.579517  6 Cl px                 8      0.552071  1 C  py         
+     6     -0.399290  1 C  s                 33      0.397275  6 Cl pz         
 
- Vector   27  Occ=0.000000D+00  E= 9.603062D-01
-              MO Center=  6.2D-02,  4.0D-01,  1.6D-01, r^2= 2.6D+00
+ Vector   27  Occ=0.000000D+00  E= 9.485374D-01
+              MO Center= -4.0D-01,  8.5D-02, -4.5D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.269974  1 C  px                 9     -0.732841  1 C  pz         
-     3     -0.652793  1 C  px                35     -0.554833  6 Cl px         
-    23      0.474355  5 H  s                 21     -0.462547  4 H  s          
-     5      0.374751  1 C  pz                31      0.365707  6 Cl px         
-    37      0.325098  6 Cl pz                33     -0.215733  6 Cl pz         
+     8      0.923215  1 C  py                34      0.806532  6 Cl s          
+    37     -0.621795  6 Cl pz                30     -0.545274  6 Cl s          
+    24     -0.500787  5 H  s                 35     -0.495277  6 Cl px         
+     4     -0.486576  1 C  py                22     -0.473156  4 H  s          
+    19     -0.442632  3 H  s                  3     -0.431149  1 C  px         
 
- Vector   28  Occ=0.000000D+00  E= 9.854410D-01
-              MO Center= -1.2D-01,  3.3D-01, -1.6D-01, r^2= 2.5D+00
+ Vector   28  Occ=0.000000D+00  E= 1.032730D+00
+              MO Center= -4.5D-01,  6.2D-01, -5.7D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.289189  1 C  pz                 7      0.722790  1 C  px         
-     5     -0.717502  1 C  pz                37     -0.548397  6 Cl pz         
-     3     -0.421465  1 C  px                19     -0.394114  3 H  s          
-    33      0.353777  6 Cl pz                21      0.324258  4 H  s          
-    35     -0.315170  6 Cl px                23      0.313194  5 H  s          
+     8      0.946442  1 C  py                 4     -0.795737  1 C  py         
+     3      0.482637  1 C  px                 6      0.421366  1 C  s          
+     5      0.378270  1 C  pz                 7     -0.379919  1 C  px         
+    32      0.318365  6 Cl py                19     -0.312427  3 H  s          
+    36     -0.295157  6 Cl py                30      0.291870  6 Cl s          
 
 
  center of mass
  --------------
- x =   0.61307239 y =   0.38825149 z =   1.09299459
+ x =   0.65212686 y =   0.70037025 z =   1.22976566
 
  moments of inertia (a.u.)
  ------------------
-         813.922435779420         -56.886542780244         -44.410819278507
-         -56.886542780244         159.102434357471        -242.492234061869
-         -44.410819278507        -242.492234061869         703.753990285334
+         688.081159326299         -40.409934824476         -65.733637905518
+         -40.409934824476         185.380240274541        -156.109508315408
+         -65.733637905518        -156.109508315408         585.898694013369
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.68   1.99  0.37  1.49  1.24  1.59
-    2 F    9     9.81   1.98  0.42  2.47  1.57  3.36
-    3 H    1     0.65   0.40  0.25
-    4 H    1     0.74   0.47  0.26
-    5 H    1     0.74   0.47  0.26
-    6 Cl  17    17.39   2.00  1.96  5.91  1.10  2.96  0.91  2.55
+    1 C    6     6.87   1.99  0.39  1.54  1.19  1.76
+    2 F    9     9.88   1.98  0.41  2.47  1.59  3.42
+    3 H    1     0.73   0.43  0.30
+    4 H    1     0.61   0.48  0.12
+    5 H    1     0.57   0.44  0.13
+    6 Cl  17    17.34   2.00  1.96  5.91  1.10  2.98  0.90  2.49
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -112557,19 +77401,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -1.469808      0.000000     19.862658
-     1   0 1 0     -2.325570      0.000000     14.781066
-     1   0 0 1     -2.991956      0.000000     35.757871
+     1   1 0 0     -1.786029      0.000000     20.606396
+     1   0 1 0     -3.042777      0.000000     24.688486
+     1   0 0 1     -3.458781      0.000000     39.466008
 
-     2   2 0 0    -21.024209      0.000000     27.021954
-     2   1 1 0     -4.801403      0.000000     34.120078
-     2   1 0 1     -3.918548      0.000000     43.016088
-     2   0 2 0    -41.846473      0.000000    334.994117
-     2   0 1 1    -13.044835      0.000000    128.669798
-     2   0 0 2    -28.724597      0.000000    105.977008
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -21.544690      0.000000     36.413690
+     2   1 1 0     -5.774511      0.000000     32.589285
+     2   1 0 1     -5.761049      0.000000     56.788892
+     2   0 2 0    -42.477534      0.000000    279.830548
+     2   0 1 1    -13.430304      0.000000    100.237096
+     2   0 0 2    -28.678297      0.000000    121.258429
 
                               NWChem Gradients Module
                               -----------------------
@@ -112586,41 +77427,67 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.134867   1.272665  -0.014448   -0.005979   0.003782  -0.010623
-   2 F       1.331615   4.857926   3.293444   -0.000396   0.007211   0.000453
-   3 H       0.708931   2.302579   1.634699    0.005604  -0.003890   0.008189
-   4 H       0.746953   1.680636  -1.799142    0.001928   0.001532   0.000293
-   5 H      -2.167314   1.299083  -0.072911   -0.001484   0.000159   0.001975
-   6 Cl      0.552868  -2.462268   0.378877    0.000328  -0.008794  -0.000288
+   1 C      -0.706121   0.924939  -0.973227   -0.019358  -0.065607  -0.148081
+   2 F       1.398280   4.898174   3.156095    0.005860   0.005190   0.011039
+   3 H      -0.127735   2.643314   0.157699   -0.024450   0.007012   0.004235
+   4 H       0.568217   0.949742  -2.308938   -0.020528   0.010992   0.111276
+   5 H      -2.044839   0.721446   0.439230    0.096414   0.009772   0.040978
+   6 Cl      0.815468  -1.721130   1.094855   -0.037938   0.032641  -0.019447
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
-string: finished bead   8 energy=       -595.650880
- string: running bead                     9
+ string: finished bead   4 energy=       -595.533016
+ string: running bead                     5
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.64868758    0.84795580   -0.94825617     2.000
+     2    1.97284699    6.30508385    3.63655680     1.720
+     3   -0.16676151    2.77416510    0.40219577     1.300
+     4    0.49539655    0.98900632   -2.47288587     1.300
+     5   -2.47583845    0.83082184   -0.12347297     1.300
+     6    1.10187957   -3.01227315    1.43908204     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     23,     0 )       0
+    2 (     31,     0 )       0
+    3 (     17,     0 )       0
+    4 (     13,     0 )       0
+    5 (     16,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      128
+ molecular surface =    124.358 angstrom**2
+ molecular volume  =     76.002 angstrom**3
+ G(cav/disp)       =      1.482 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -112629,31 +77496,6 @@ string: finished bead   8 energy=       -595.650880
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.13386891    1.27176870   -0.01280102     2.000
-     2    1.76420579    4.58873795    3.95626823     1.720
-     3    0.69036441    2.30416599    1.60779042     1.300
-     4    0.73061441    1.67573249   -1.80498718     1.300
-     5   -2.16406122    1.30172260   -0.08949946     1.300
-     6    0.60887996   -2.34872121    0.46949292     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   195 )     195
-    2 (     29,   494 )     494
-    3 (      0,     0 )       0
-    4 (     11,   169 )     169
-    5 (     16,   161 )     161
-    6 (     28,   459 )     459
- number of -cosmo- surface points =      106
- molecular surface =     92.836 angstrom**2
- molecular volume  =     57.289 angstrom**3
- G(cav/disp)       =      1.324 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -112689,7 +77531,7 @@ string: finished bead   8 energy=       -595.650880
 
 
 
- Forming initial guess at     246.9s
+ Forming initial guess at     222.2s
 
 
  Loading old vectors from job with title :
@@ -112697,7 +77539,7 @@ string: finished bead   8 energy=       -595.650880
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     246.9s
+ Starting SCF solution at     222.2s
 
 
 
@@ -112710,290 +77552,283 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 109 long, buffer is 106
-rtdb_seq_get: "cosmo:qrawe" is 109 long, buffer is 106
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.818D+04 #integrals = 1.769D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6522771667  8.67D-03  2.78D-03    242.3
-                 2     -595.6522856264  1.67D-04  8.17D-05    242.4
-                 3     -595.6522858739  2.55D-05  1.42D-05    242.5
-                 4     -595.6522861986  1.80D-06  8.93D-07    242.5
-                 5     -595.6522862574  1.53D-06  1.05D-06    242.6
-                 6     -595.6522862632  8.45D-07  6.24D-07    242.7
+                 1     -595.4674721932  9.59D-01  2.47D-01    222.2
+                 2     -595.5196840481  2.79D-01  1.04D-01    222.3
+                 3     -595.5264674348  9.13D-02  3.75D-02    222.4
+                 4     -595.5273467420  1.04D-02  8.27D-03    222.5
+                 5     -595.5273956185  2.86D-03  2.13D-03    222.7
+                 6     -595.5273993452  7.94D-04  5.71D-04    222.9
+                 7     -595.5273996324  2.21D-04  1.57D-04    223.1
+                 8     -595.5273996529  6.16D-05  4.32D-05    223.4
+                 9     -595.5273996537  1.72D-05  1.19D-05    223.6
+                10     -595.5273996558  4.78D-06  3.31D-06    223.8
+                11     -595.5273996507  1.33D-06  9.32D-07    223.9
+                12     -595.5273996491  3.71D-07  2.53D-07    224.0
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6522862632
- (electrostatic) solvation energy =       595.6522862632 (******** kcal/mol)
+                 sol phase energy =      -595.5273996491
+ (electrostatic) solvation energy =       595.5273996491 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.652286263218
-      One-electron energy =  -1005.035168395397
-      Two-electron energy =    320.352033452818
- Nuclear repulsion energy =     82.578619609849
-             COSMO energy =      6.452229069512
+         Total SCF energy =   -595.527399649129
+      One-electron energy =   -972.353898308638
+      Two-electron energy =    304.299846577314
+ Nuclear repulsion energy =     66.391030615690
+             COSMO energy =      6.135621466506
 
-        Time for solution =      0.5s
+        Time for solution =      1.8s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0755
-    2  -25.8137
-    3  -11.2189
-    4  -10.4682
-    5   -7.9319
-    6   -7.9287
-    7   -7.9286
-    8   -1.2386
-    9   -1.0817
-   10   -0.9077
-   11   -0.6013
-   12   -0.5940
-   13   -0.4843
-   14   -0.4333
-   15   -0.4324
-   16   -0.3487
-   17   -0.3486
-   18   -0.3295
-   19    0.1651
-   20    0.3091
-   21    0.3447
-   22    0.4601
-   23    0.7303
-   24    0.8092
-   25    0.8097
-   26    0.8644
-   27    0.9548
-   28    0.9784
+    1 -104.0478
+    2  -25.7586
+    3  -11.3245
+    4  -10.4355
+    5   -7.8986
+    6   -7.8972
+    7   -7.8972
+    8   -1.2009
+    9   -1.0143
+   10   -0.9685
+   11   -0.7216
+   12   -0.5405
+   13   -0.4176
+   14   -0.4140
+   15   -0.4122
+   16   -0.3106
+   17   -0.3106
+   18   -0.3068
+   19    0.0255
+   20    0.2336
+   21    0.2600
+   22    0.3641
+   23    0.7114
+   24    0.8020
+   25    0.8157
+   26    0.8618
+   27    0.9377
+   28    1.0141
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.238564D+00
-              MO Center=  9.3D-01,  2.4D+00,  2.1D+00, r^2= 3.8D-01
+ Vector    8  Occ=2.000000D+00  E=-1.200927D+00
+              MO Center=  1.0D+00,  3.3D+00,  1.9D+00, r^2= 3.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.826133  2 F  s                 10     -0.253054  2 F  s          
-    11      0.230070  2 F  s          
+    15      0.841892  2 F  s                 10     -0.254332  2 F  s          
+    11      0.225332  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.081657D+00
-              MO Center=  2.1D-01, -7.4D-01,  1.7D-01, r^2= 1.3D+00
+ Vector    9  Occ=2.000000D+00  E=-1.014322D+00
+              MO Center=  2.4D-01, -8.1D-01,  3.0D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.509309  6 Cl s                 34      0.412643  6 Cl s          
-    26     -0.405550  6 Cl s                  6      0.311137  1 C  s          
+    30      0.461533  6 Cl s                 34      0.419383  6 Cl s          
+    26     -0.373094  6 Cl s                  6      0.362867  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.077297D-01
-              MO Center= -1.2D-02,  2.8D-01,  9.0D-03, r^2= 2.0D+00
+ Vector   10  Occ=2.000000D+00  E=-9.685305D-01
+              MO Center= -3.0D-02, -1.8D-01, -6.4D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.591277  1 C  s                 34     -0.331311  6 Cl s          
-    30     -0.283500  6 Cl s                 26      0.235325  6 Cl s          
-     1     -0.185751  1 C  s                  2      0.183064  1 C  s          
+     6      0.496233  1 C  s                 34     -0.346015  6 Cl s          
+    30     -0.341923  6 Cl s                 26      0.284216  6 Cl s          
+     2      0.192783  1 C  s                  1     -0.171601  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.012531D-01
-              MO Center= -1.6D-01,  5.9D-01, -1.9D-01, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-7.215706D-01
+              MO Center= -3.8D-01,  4.7D-01, -5.9D-01, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.321202  1 C  px                 7      0.260062  1 C  px         
-    21      0.218797  4 H  s                 23     -0.212093  5 H  s          
-     5     -0.202539  1 C  pz                 9     -0.165252  1 C  pz         
-    22      0.162954  4 H  s                 24     -0.158773  5 H  s          
+     3      0.322612  1 C  px                 5     -0.286995  1 C  pz         
+     7      0.252108  1 C  px                21      0.242798  4 H  s          
+     9     -0.225540  1 C  pz                23     -0.214582  5 H  s          
 
- Vector   12  Occ=2.000000D+00  E=-5.940082D-01
-              MO Center=  5.7D-02,  7.4D-01,  2.4D-01, r^2= 1.6D+00
+ Vector   12  Occ=2.000000D+00  E=-5.404518D-01
+              MO Center= -3.0D-01,  7.1D-01, -2.6D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.317559  1 C  pz                 9      0.283417  1 C  pz         
-    19      0.230109  3 H  s                  3      0.187768  1 C  px         
-     7      0.166432  1 C  px         
+     4      0.276606  1 C  py                 8      0.260780  1 C  py         
+    20      0.258237  3 H  s                 19      0.241834  3 H  s          
+     5      0.207682  1 C  pz                 3      0.203473  1 C  px         
+     9      0.188139  1 C  pz                 7      0.179304  1 C  px         
 
- Vector   13  Occ=2.000000D+00  E=-4.843001D-01
-              MO Center=  2.2D-01, -6.8D-01,  1.9D-01, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-4.176242D-01
+              MO Center=  4.5D-01, -1.3D+00,  5.9D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.480806  6 Cl py                36      0.372799  6 Cl py         
-     8     -0.236607  1 C  py                28     -0.226617  6 Cl py         
-     4     -0.225007  1 C  py         
+    32      0.468155  6 Cl py                36      0.459458  6 Cl py         
+    28     -0.222718  6 Cl py                33     -0.194457  6 Cl pz         
+    37     -0.191275  6 Cl pz         
 
- Vector   14  Occ=2.000000D+00  E=-4.333018D-01
-              MO Center=  3.2D-01, -1.0D+00,  2.9D-01, r^2= 1.9D+00
+ Vector   14  Occ=2.000000D+00  E=-4.139861D-01
+              MO Center=  5.8D-01, -1.6D+00,  7.6D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.512698  6 Cl pz                37      0.470569  6 Cl pz         
-    31      0.246623  6 Cl px                29     -0.237612  6 Cl pz         
-    35      0.226259  6 Cl px         
+    31      0.426626  6 Cl px                35      0.409749  6 Cl px         
+    33     -0.383680  6 Cl pz                37     -0.368240  6 Cl pz         
+    27     -0.200175  6 Cl px                29      0.179906  6 Cl pz         
 
- Vector   15  Occ=2.000000D+00  E=-4.323956D-01
-              MO Center=  2.8D-01, -1.1D+00,  2.1D-01, r^2= 1.5D+00
+ Vector   15  Occ=2.000000D+00  E=-4.122498D-01
+              MO Center=  5.6D-01, -1.5D+00,  7.4D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.515627  6 Cl px                35      0.474106  6 Cl px         
-    33     -0.261569  6 Cl pz                37     -0.240581  6 Cl pz         
-    27     -0.238931  6 Cl px         
+    31      0.372420  6 Cl px                33      0.362793  6 Cl pz         
+    35      0.358061  6 Cl px                37      0.349199  6 Cl pz         
+    32      0.244418  6 Cl py                36      0.231885  6 Cl py         
+    27     -0.174848  6 Cl px                29     -0.170443  6 Cl pz         
 
- Vector   16  Occ=2.000000D+00  E=-3.487105D-01
-              MO Center=  9.3D-01,  2.4D+00,  2.1D+00, r^2= 4.3D-01
+ Vector   16  Occ=2.000000D+00  E=-3.105729D-01
+              MO Center=  1.0D+00,  3.3D+00,  1.9D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.593493  2 F  px                12      0.471564  2 F  px         
-    18     -0.249784  2 F  pz                14     -0.198715  2 F  pz         
+    16      0.543040  2 F  px                12      0.421942  2 F  px         
+    18     -0.357431  2 F  pz                14     -0.277622  2 F  pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.486199D-01
-              MO Center=  9.3D-01,  2.4D+00,  2.1D+00, r^2= 4.3D-01
+ Vector   17  Occ=2.000000D+00  E=-3.105644D-01
+              MO Center=  1.0D+00,  3.3D+00,  1.9D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.482853  2 F  py                18     -0.398454  2 F  pz         
-    13      0.384516  2 F  py                14     -0.315780  2 F  pz         
-    16     -0.151358  2 F  px         
+    17      0.486472  2 F  py                13      0.377930  2 F  py         
+    18     -0.370922  2 F  pz                14     -0.288198  2 F  pz         
+    16     -0.221467  2 F  px                12     -0.172076  2 F  px         
 
- Vector   18  Occ=2.000000D+00  E=-3.295256D-01
-              MO Center=  8.4D-01,  2.2D+00,  1.9D+00, r^2= 1.4D+00
+ Vector   18  Occ=2.000000D+00  E=-3.068058D-01
+              MO Center=  1.0D+00,  3.3D+00,  1.9D+00, r^2= 5.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.401807  2 F  pz                17      0.385641  2 F  py         
-    14      0.328050  2 F  pz                13      0.314269  2 F  py         
-    20     -0.315031  3 H  s                  6      0.307307  1 C  s          
-     9      0.213625  1 C  pz                16      0.182423  2 F  px         
+    17      0.428165  2 F  py                18      0.394568  2 F  pz         
+    13      0.330922  2 F  py                14      0.304919  2 F  pz         
+    16      0.279820  2 F  px                12      0.216365  2 F  px         
 
- Vector   19  Occ=0.000000D+00  E= 1.650558D-01
-              MO Center=  7.0D-02, -3.7D-02,  8.0D-02, r^2= 2.5D+00
+ Vector   19  Occ=0.000000D+00  E= 2.554585D-02
+              MO Center= -1.4D-01,  4.1D-02, -2.3D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.877756  1 C  py                 6     -0.783601  1 C  s          
-    36      0.759868  6 Cl py                34      0.463432  6 Cl s          
-     4      0.343814  1 C  py                32      0.303709  6 Cl py         
-     7     -0.159347  1 C  px                35     -0.154895  6 Cl px         
+     8      0.484292  1 C  py                 9     -0.372134  1 C  pz         
+     6     -0.318806  1 C  s                  7     -0.309730  1 C  px         
+    36      0.290824  6 Cl py                 4      0.288292  1 C  py         
+     5     -0.219090  1 C  pz                32      0.211422  6 Cl py         
+     3     -0.183106  1 C  px                37     -0.173959  6 Cl pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.091363D-01
-              MO Center= -3.8D-01,  7.7D-01, -4.7D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 2.336491D-01
+              MO Center= -1.8D-01,  1.2D+00, -2.9D-03, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.963200  1 C  s                 24     -1.379762  5 H  s          
-    22     -1.353458  4 H  s                  9     -0.633608  1 C  pz         
-     7     -0.425573  1 C  px                 8      0.266259  1 C  py         
-    20     -0.191014  3 H  s                 30      0.175983  6 Cl s          
+    20      1.384354  3 H  s                  8     -0.701912  1 C  py         
+     9     -0.539006  1 C  pz                 6     -0.353593  1 C  s          
+     7     -0.314610  1 C  px                24     -0.288314  5 H  s          
+     4     -0.247447  1 C  py                22     -0.212414  4 H  s          
+     5     -0.169521  1 C  pz                19      0.167027  3 H  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.447195D-01
-              MO Center= -3.5D-01,  7.7D-01, -4.9D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 2.599759D-01
+              MO Center= -6.4D-01,  5.7D-01, -4.9D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.528807  4 H  s                 24     -1.501246  5 H  s          
-     7     -1.241318  1 C  px                 9      0.745117  1 C  pz         
-     3     -0.244173  1 C  px                 8     -0.164378  1 C  py         
+     6      1.964389  1 C  s                 24     -1.311438  5 H  s          
+    22     -1.090683  4 H  s                 20     -0.408528  3 H  s          
+     7     -0.294425  1 C  px                 8      0.193359  1 C  py         
+     1     -0.151766  1 C  s          
 
- Vector   22  Occ=0.000000D+00  E= 4.600586D-01
-              MO Center=  3.5D-01,  1.2D+00,  8.1D-01, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 3.641424D-01
+              MO Center= -4.1D-01,  5.1D-01, -9.6D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.039354  3 H  s                  9     -1.079725  1 C  pz         
-     6     -0.899089  1 C  s                  7     -0.568981  1 C  px         
-     8     -0.525902  1 C  py                22     -0.316643  4 H  s          
-    24     -0.314449  5 H  s                 15     -0.269222  2 F  s          
-     5     -0.212221  1 C  pz                17      0.208660  2 F  py         
+    22      2.109947  4 H  s                 24     -1.717595  5 H  s          
+     7     -1.351405  1 C  px                 9      1.161034  1 C  pz         
+     6     -0.283712  1 C  s                  3     -0.252106  1 C  px         
+     5      0.206430  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.303169D-01
-              MO Center=  3.9D-01, -1.6D+00,  3.0D-01, r^2= 2.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.114069D-01
+              MO Center=  6.1D-01, -1.7D+00,  7.7D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34     -1.715005  6 Cl s                 30      1.696912  6 Cl s          
-    32     -0.504344  6 Cl py                26     -0.379801  6 Cl s          
-    36      0.306806  6 Cl py                 8     -0.257030  1 C  py         
-    28      0.152617  6 Cl py         
+    30      1.759632  6 Cl s                 34     -1.640090  6 Cl s          
+    26     -0.414683  6 Cl s                 32     -0.217031  6 Cl py         
+     4     -0.193013  1 C  py                36      0.193045  6 Cl py         
 
- Vector   24  Occ=0.000000D+00  E= 8.092393D-01
-              MO Center=  2.9D-01, -1.1D+00,  2.5D-01, r^2= 2.3D+00
+ Vector   24  Occ=0.000000D+00  E= 8.019666D-01
+              MO Center=  2.3D-01, -9.2D-01,  3.1D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.081229  6 Cl pz                37     -0.998028  6 Cl pz         
-    31      0.363772  6 Cl px                35     -0.331421  6 Cl px         
-    29     -0.311753  6 Cl pz                36     -0.287770  6 Cl py         
-    32      0.271892  6 Cl py                 9     -0.226466  1 C  pz         
-    19      0.214034  3 H  s                  5      0.171121  1 C  pz         
+    33      0.810490  6 Cl pz                37     -0.748319  6 Cl pz         
+    31      0.456850  6 Cl px                 9     -0.431699  1 C  pz         
+    35     -0.424197  6 Cl px                32      0.375961  6 Cl py         
+     5      0.354382  1 C  pz                36     -0.324482  6 Cl py         
+    21     -0.255823  4 H  s                 24      0.248719  5 H  s          
 
- Vector   25  Occ=0.000000D+00  E= 8.096826D-01
-              MO Center=  2.9D-01, -1.0D+00,  2.2D-01, r^2= 2.3D+00
+ Vector   25  Occ=0.000000D+00  E= 8.157445D-01
+              MO Center=  5.1D-01, -1.4D+00,  6.3D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.077277  6 Cl px                35     -0.992873  6 Cl px         
-    33     -0.404796  6 Cl pz                37      0.373653  6 Cl pz         
-    27     -0.310699  6 Cl px                 7     -0.265377  1 C  px         
-    23     -0.209696  5 H  s                 32      0.181982  6 Cl py         
-     3      0.176419  1 C  px                21      0.177149  4 H  s          
+    31      0.975474  6 Cl px                35     -0.895991  6 Cl px         
+    33     -0.622637  6 Cl pz                37      0.577676  6 Cl pz         
+     7     -0.547172  1 C  px                 9      0.432524  1 C  pz         
+    22      0.345005  4 H  s                 24     -0.327884  5 H  s          
+    27     -0.283004  6 Cl px                21      0.186520  4 H  s          
 
- Vector   26  Occ=0.000000D+00  E= 8.644359D-01
-              MO Center=  2.0D-01, -7.2D-01,  1.6D-01, r^2= 2.9D+00
+ Vector   26  Occ=0.000000D+00  E= 8.618057D-01
+              MO Center=  2.1D-01, -9.2D-01,  2.8D-01, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.521574  6 Cl py                34      1.336458  6 Cl s          
-     8      0.997532  1 C  py                32     -0.997912  6 Cl py         
-    30     -0.874717  6 Cl s                 35     -0.359201  6 Cl px         
-     6     -0.348180  1 C  s                  4     -0.308282  1 C  py         
-    28      0.276710  6 Cl py                37     -0.268081  6 Cl pz         
+    36     -1.065144  6 Cl py                32      1.048979  6 Cl py         
+     9      0.442668  1 C  pz                21      0.383910  4 H  s          
+    23      0.356011  5 H  s                 28     -0.299271  6 Cl py         
+    24     -0.245714  5 H  s                  5     -0.228799  1 C  pz         
+    34     -0.228221  6 Cl s                 30      0.189335  6 Cl s          
 
- Vector   27  Occ=0.000000D+00  E= 9.547556D-01
-              MO Center=  6.4D-02,  4.2D-01,  1.6D-01, r^2= 2.6D+00
+ Vector   27  Occ=0.000000D+00  E= 9.376620D-01
+              MO Center=  3.0D-03, -4.8D-01, -1.9D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.268251  1 C  px                 9     -0.736971  1 C  pz         
-     3     -0.653944  1 C  px                35     -0.557294  6 Cl px         
-    23      0.473557  5 H  s                 21     -0.467216  4 H  s          
-     5      0.378407  1 C  pz                31      0.352096  6 Cl px         
-    37      0.326030  6 Cl pz                33     -0.206321  6 Cl pz         
+    33      0.597744  6 Cl pz                37     -0.588757  6 Cl pz         
+     5     -0.535109  1 C  pz                 3     -0.491502  1 C  px         
+    31      0.491088  6 Cl px                35     -0.491069  6 Cl px         
+     9      0.467032  1 C  pz                 7      0.463895  1 C  px         
+    32     -0.358978  6 Cl py                36      0.299803  6 Cl py         
 
- Vector   28  Occ=0.000000D+00  E= 9.784300D-01
-              MO Center= -1.1D-01,  3.6D-01, -1.4D-01, r^2= 2.4D+00
+ Vector   28  Occ=0.000000D+00  E= 1.014145D+00
+              MO Center= -2.5D-01,  4.0D-01, -4.4D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.330662  1 C  pz                 7      0.743172  1 C  px         
-     5     -0.715655  1 C  pz                37     -0.539537  6 Cl pz         
-    19     -0.430776  3 H  s                  3     -0.412210  1 C  px         
-    33      0.327654  6 Cl pz                21      0.316147  4 H  s          
-    23      0.307555  5 H  s                 35     -0.301456  6 Cl px         
+     8      1.100462  1 C  py                 7      0.960447  1 C  px         
+     4     -0.852624  1 C  py                 9     -0.747408  1 C  pz         
+    22     -0.581641  4 H  s                 24      0.519394  5 H  s          
+    35     -0.405578  6 Cl px                34      0.367713  6 Cl s          
+    19     -0.355992  3 H  s                 21     -0.348287  4 H  s          
 
 
  center of mass
  --------------
- x =   0.76029923 y =   0.37151043 z =   1.32101586
+ x =   0.95758004 y =   0.42405973 z =   1.53384963
 
  moments of inertia (a.u.)
  ------------------
-         803.296856409223         -82.260498180781         -73.312260339358
-         -82.260498180781         228.744163553480        -272.855636096536
-         -73.312260339358        -272.855636096536         650.888583157695
+        1256.705351535282         -83.591781374712         -96.806343153289
+         -83.591781374712         243.123896441943        -228.056395319517
+         -96.806343153289        -228.056395319517        1142.865720312521
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.70   1.99  0.37  1.51  1.24  1.60
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.38
-    3 H    1     0.68   0.42  0.27
-    4 H    1     0.73   0.47  0.26
-    5 H    1     0.73   0.47  0.26
-    6 Cl  17    17.32   2.00  1.96  5.91  1.10  2.97  0.90  2.48
+    1 C    6     6.41   1.99  0.42  1.38  1.13  1.49
+    2 F    9     9.97   1.98  0.41  2.48  1.61  3.50
+    3 H    1     0.73   0.38  0.35
+    4 H    1     0.62   0.48  0.13
+    5 H    1     0.60   0.45  0.15
+    6 Cl  17    17.68   2.00  1.96  5.91  1.08  2.92  0.95  2.86
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -113002,19 +77837,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -1.894684      0.000000     24.682515
-     1   0 1 0     -2.440768      0.000000     14.282614
-     1   0 0 1     -3.709918      0.000000     43.224291
+     1   1 0 0     -3.175684      0.000000     30.448247
+     1   0 1 0     -3.203776      0.000000     15.218839
+     1   0 0 1     -5.041801      0.000000     49.309706
 
-     2   2 0 0    -22.156235      0.000000     40.115377
-     2   1 1 0     -6.433169      0.000000     47.524304
-     2   1 0 1     -6.292375      0.000000     67.671920
-     2   0 2 0    -39.730306      0.000000    302.805112
-     2   0 1 1    -15.326363      0.000000    145.108225
-     2   0 0 2    -33.096145      0.000000    150.467688
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -23.275351      0.000000     64.597260
+     2   1 1 0    -10.885307      0.000000     50.194929
+     2   1 0 1     -8.538298      0.000000     94.230449
+     2   0 2 0    -63.141038      0.000000    525.719728
+     2   0 1 1    -20.352850      0.000000    126.408719
+     2   0 0 2    -32.982723      0.000000    165.914490
 
                               NWChem Gradients Module
                               -----------------------
@@ -113031,59 +77863,67 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.133869   1.271769  -0.012801   -0.003582  -0.001987  -0.007985
-   2 F       1.764206   4.588738   3.956268    0.002328   0.008038   0.006313
-   3 H       0.690364   2.304166   1.607790    0.002233  -0.001729   0.002775
-   4 H       0.730614   1.675732  -1.804987    0.000524   0.000244  -0.000112
-   5 H      -2.164061   1.301723  -0.089499   -0.000960  -0.000051   0.000498
-   6 Cl      0.608880  -2.348721   0.469493   -0.000544  -0.004515  -0.001489
+   1 C      -0.648688   0.847956  -0.948256   -0.006309  -0.100224  -0.140619
+   2 F       1.972847   6.305084   3.636557    0.004626   0.007215   0.006865
+   3 H      -0.166762   2.774165   0.402196   -0.017521   0.059501   0.029521
+   4 H       0.495397   0.989006  -2.472886   -0.018439   0.026536   0.054688
+   5 H      -2.475838   0.830822  -0.123473    0.024196   0.043377   0.028587
+   6 Cl      1.101880  -3.012273   1.439082    0.013447  -0.036406   0.020958
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.37   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
-string: finished bead   9 energy=       -595.652286
- string: sum0,sum0_old=   2.3919654629119907E-002   2.6437636668963031E-002                    1 T  0.10000000000000001                         2
- string: gmax,grms,xrms,xmax=   4.8130251101032459E-002   1.1527661088086226E-002   1.4810691516394746E-002  0.14795264944275657     
-@zts     7   0.014811   0.147953   -595.7626426   -595.6384292   -595.6466434   -595.6384292   -595.6813772    247.9
- string: Path Energy #                    7
- string:                     1  -595.76264263441408     
- string:                     2  -595.75764371609398     
- string:                     3  -595.73159127391853     
- string:                     4  -595.68304817634237     
- string:                     5  -595.64555834518399     
- string:                     6  -595.63842915399584     
- string:                     7  -595.64504989738305     
- string:                     8  -595.65087953008265     
- string:                     9  -595.65228626321755     
- string:                    10  -595.64664337884915     
- string: iteration #                    8
- string: Fixed Point step
- string: <g|s>=   1.4753298548476169E-002
- string: <s|s>=   2.3067193506921004     
- string: running bead                     2
+ string: finished bead   5 energy=       -595.527400
+ string: running bead                     6
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.37845628    0.75643192   -0.56296771     2.000
+     2    1.81112367    5.96983687    3.44583952     1.720
+     3    0.44444419    2.53593512    0.81137568     1.300
+     4    0.44253721    0.99039760   -2.46678849     1.300
+     5   -2.51114540    0.96809838   -0.63678194     1.300
+     6    1.11876865   -2.77344393    1.44351310     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     30,     0 )       0
+    3 (     15,     0 )       0
+    4 (     15,     0 )       0
+    5 (     16,     0 )       0
+    6 (     27,     0 )       0
+ number of -cosmo- surface points =      121
+ molecular surface =    118.601 angstrom**2
+ molecular volume  =     72.070 angstrom**3
+ G(cav/disp)       =      1.453 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -113092,31 +77932,4808 @@ string: finished bead   9 energy=       -595.652286
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     224.2s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     224.2s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5729430882  3.23D-01  8.52D-02    224.3
+                 2     -595.5801111561  2.73D-02  1.02D-02    224.4
+                 3     -595.5802856750  1.55D-03  8.56D-04    224.5
+                 4     -595.5802862947  3.05D-04  2.26D-04    224.8
+                 5     -595.5802863250  7.73D-05  6.23D-05    225.0
+                 6     -595.5802863320  2.09D-05  1.74D-05    225.2
+                 7     -595.5802863390  5.81D-06  4.90D-06    225.4
+                 8     -595.5802863339  1.63D-06  1.38D-06    225.5
+                 9     -595.5802863381  4.57D-07  3.81D-07    225.6
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5802863381
+ (electrostatic) solvation energy =       595.5802863381 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.580286338145
+      One-electron energy =   -981.424018882293
+      Two-electron energy =    308.655207234013
+ Nuclear repulsion energy =     70.964339479825
+             COSMO energy =      6.224185830310
+
+        Time for solution =      1.4s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0833
+    2  -25.7795
+    3  -11.2954
+    4  -10.4711
+    5   -7.9345
+    6   -7.9322
+    7   -7.9322
+    8   -1.2131
+    9   -1.0416
+   10   -0.9255
+   11   -0.5995
+   12   -0.5591
+   13   -0.4568
+   14   -0.4370
+   15   -0.4342
+   16   -0.3242
+   17   -0.3238
+   18   -0.3139
+   19    0.0592
+   20    0.2751
+   21    0.3032
+   22    0.3226
+   23    0.7136
+   24    0.7862
+   25    0.7996
+   26    0.8871
+   27    0.9699
+   28    1.0008
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.213103D+00
+              MO Center=  9.6D-01,  3.2D+00,  1.8D+00, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.838582  2 F  s                 10     -0.254198  2 F  s          
+    11      0.227174  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.041609D+00
+              MO Center=  4.8D-01, -1.2D+00,  6.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.549404  6 Cl s                 34      0.483429  6 Cl s          
+    26     -0.439983  6 Cl s                  6      0.209991  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.254683D-01
+              MO Center= -1.7D-01,  3.0D-01, -2.9D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.608326  1 C  s                 34     -0.215629  6 Cl s          
+     2      0.202016  1 C  s                 30     -0.198709  6 Cl s          
+     1     -0.196623  1 C  s                 26      0.165676  6 Cl s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.995150D-01
+              MO Center= -3.2D-01,  4.2D-01, -5.0D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.323466  1 C  px                 7      0.258552  1 C  px         
+     5     -0.238095  1 C  pz                21      0.228928  4 H  s          
+    23     -0.211739  5 H  s                  9     -0.189341  1 C  pz         
+    22      0.174971  4 H  s                 24     -0.168664  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.590707D-01
+              MO Center= -7.7D-02,  6.0D-01, -4.6D-02, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.273946  1 C  pz                 9      0.246704  1 C  pz         
+    19      0.224219  3 H  s                 20      0.218165  3 H  s          
+     3      0.205511  1 C  px                 7      0.185944  1 C  px         
+     4      0.161908  1 C  py                 8      0.150811  1 C  py         
+
+ Vector   13  Occ=2.000000D+00  E=-4.568056D-01
+              MO Center=  4.1D-01, -1.0D+00,  5.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.320504  6 Cl py                33     -0.289006  6 Cl pz         
+    36      0.284656  6 Cl py                37     -0.259942  6 Cl pz         
+    31     -0.221988  6 Cl px                 8     -0.219317  1 C  py         
+    35     -0.200390  6 Cl px                 4     -0.185578  1 C  py         
+    28     -0.152769  6 Cl py         
+
+ Vector   14  Occ=2.000000D+00  E=-4.369992D-01
+              MO Center=  5.7D-01, -1.4D+00,  7.4D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.477640  6 Cl px                35      0.436423  6 Cl px         
+    33     -0.347868  6 Cl pz                37     -0.317576  6 Cl pz         
+    27     -0.221749  6 Cl px                29      0.161495  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.342409D-01
+              MO Center=  5.6D-01, -1.3D+00,  7.2D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.404716  6 Cl py                36      0.369333  6 Cl py         
+    33      0.344757  6 Cl pz                37      0.315697  6 Cl pz         
+    31      0.237677  6 Cl px                35      0.217670  6 Cl px         
+    28     -0.188264  6 Cl py                29     -0.159682  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.242211D-01
+              MO Center=  9.6D-01,  3.2D+00,  1.8D+00, r^2= 4.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.601910  2 F  px                12      0.471957  2 F  px         
+    18     -0.231008  2 F  pz                14     -0.181085  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.238019D-01
+              MO Center=  9.6D-01,  3.2D+00,  1.8D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18     -0.451756  2 F  pz                17      0.447527  2 F  py         
+    14     -0.354829  2 F  pz                13      0.350643  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.138710D-01
+              MO Center=  9.3D-01,  3.1D+00,  1.8D+00, r^2= 8.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.450659  2 F  py                18      0.393447  2 F  pz         
+    13      0.351317  2 F  py                14      0.307617  2 F  pz         
+    20     -0.224625  3 H  s                 16      0.200834  2 F  px         
+     6      0.180042  1 C  s                 12      0.157028  2 F  px         
+
+ Vector   19  Occ=0.000000D+00  E= 5.922432D-02
+              MO Center=  4.5D-02, -2.3D-01,  4.8D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.608996  1 C  s                  8     -0.574478  1 C  py         
+    36     -0.413975  6 Cl py                 4     -0.310263  1 C  py         
+     9      0.257750  1 C  pz                32     -0.255492  6 Cl py         
+    37      0.246649  6 Cl pz                35      0.188469  6 Cl px         
+    34     -0.184665  6 Cl s                  7      0.164290  1 C  px         
+
+ Vector   20  Occ=0.000000D+00  E= 2.750728D-01
+              MO Center= -1.6D-01,  9.7D-01, -9.4D-02, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.678501  1 C  s                 20     -1.145140  3 H  s          
+    24     -0.863439  5 H  s                 22     -0.758466  4 H  s          
+     8      0.659139  1 C  py                 4      0.202502  1 C  py         
+
+ Vector   21  Occ=0.000000D+00  E= 3.032299D-01
+              MO Center= -4.9D-01,  7.4D-01, -2.2D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.276089  5 H  s                 20     -0.934010  3 H  s          
+     7      0.800415  1 C  px                 9      0.748544  1 C  pz         
+     6     -0.703581  1 C  s                 22      0.697547  4 H  s          
+     8      0.277445  1 C  py                 3      0.217573  1 C  px         
+     5      0.206467  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 3.226244D-01
+              MO Center= -2.0D-01,  5.1D-01, -9.5D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.656244  4 H  s                 24     -1.040280  5 H  s          
+     7     -0.944311  1 C  px                 9      0.906351  1 C  pz         
+     6     -0.320624  1 C  s                  3     -0.222339  1 C  px         
+     5      0.215248  1 C  pz                20     -0.166893  3 H  s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.135570D-01
+              MO Center=  7.2D-01, -1.8D+00,  9.2D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.719695  6 Cl s                 34     -1.640591  6 Cl s          
+    26     -0.396508  6 Cl s                 32     -0.360969  6 Cl py         
+    36      0.289720  6 Cl py                33      0.198609  6 Cl pz         
+    37     -0.159301  6 Cl pz                31      0.155152  6 Cl px         
+
+ Vector   24  Occ=0.000000D+00  E= 7.862440D-01
+              MO Center=  4.1D-01, -1.0D+00,  5.2D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.870702  6 Cl px                35     -0.790314  6 Cl px         
+    33     -0.639126  6 Cl pz                37      0.580686  6 Cl pz         
+     7     -0.338329  1 C  px                 3      0.275788  1 C  px         
+     9      0.266476  1 C  pz                21      0.253893  4 H  s          
+    27     -0.252776  6 Cl px                23     -0.221204  5 H  s          
+
+ Vector   25  Occ=0.000000D+00  E= 7.995972D-01
+              MO Center=  4.7D-01, -1.2D+00,  6.1D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.787336  6 Cl pz                37     -0.746822  6 Cl pz         
+    32      0.619986  6 Cl py                31      0.562259  6 Cl px         
+    36     -0.553328  6 Cl py                35     -0.534882  6 Cl px         
+     9     -0.228682  1 C  pz                29     -0.227054  6 Cl pz         
+     5      0.190672  1 C  pz                28     -0.179592  6 Cl py         
+
+ Vector   26  Occ=0.000000D+00  E= 8.871023D-01
+              MO Center=  3.7D-01, -8.7D-01,  4.7D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.208493  6 Cl py                34      0.978549  6 Cl s          
+    32     -0.950276  6 Cl py                30     -0.771794  6 Cl s          
+     8      0.593308  1 C  py                 9     -0.572508  1 C  pz         
+    37     -0.516392  6 Cl pz                35     -0.459741  6 Cl px         
+    33      0.387462  6 Cl pz                31      0.355666  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.698577D-01
+              MO Center=  4.9D-02, -8.2D-02,  1.1D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.040196  1 C  px                 9     -0.904396  1 C  pz         
+     3     -0.535508  1 C  px                37      0.525270  6 Cl pz         
+    35     -0.522385  6 Cl px                 5      0.513283  1 C  pz         
+    21     -0.468732  4 H  s                 33     -0.431602  6 Cl pz         
+    31      0.420718  6 Cl px                23      0.363387  5 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.000781D+00
+              MO Center= -1.5D-01, -6.9D-02, -2.9D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.858969  1 C  pz                 7      0.796725  1 C  px         
+     8      0.665073  1 C  py                 5     -0.563517  1 C  pz         
+     3     -0.505446  1 C  px                 4     -0.455204  1 C  py         
+    37     -0.426396  6 Cl pz                35     -0.412503  6 Cl px         
+    23      0.354102  5 H  s                 33      0.347343  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   0.97624944 y =   0.43542066 z =   1.54916022
+
+ moments of inertia (a.u.)
+ ------------------
+        1092.150171768229         -63.275746707684         -74.131431598922
+         -63.275746707684         192.690749156982        -198.163371670255
+         -74.131431598922        -198.163371670255         997.068173623922
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.49   1.99  0.37  1.37  1.20  1.57
+    2 F    9     9.93   1.98  0.41  2.47  1.60  3.46
+    3 H    1     0.74   0.37  0.37
+    4 H    1     0.69   0.45  0.24
+    5 H    1     0.70   0.44  0.26
+    6 Cl  17    17.45   2.00  1.96  5.90  1.10  2.92  0.92  2.65
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -2.503446      0.000000     31.424278
+     1   0 1 0     -3.689391      0.000000     15.613008
+     1   0 0 1     -4.322856      0.000000     49.882277
+
+     2   2 0 0    -22.769318      0.000000     58.358052
+     2   1 1 0     -9.136198      0.000000     41.977375
+     2   1 0 1     -6.372021      0.000000     85.768215
+     2   0 2 0    -55.797862      0.000000    463.296625
+     2   0 1 1    -17.997692      0.000000    113.523300
+     2   0 0 2    -31.107815      0.000000    151.338164
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.378456   0.756432  -0.562968   -0.010639  -0.087617  -0.040126
+   2 F       1.811124   5.969837   3.445840   -0.012939  -0.000494   0.031759
+   3 H       0.444444   2.535935   0.811376    0.036584   0.074713   0.009473
+   4 H       0.442537   0.990398  -2.466788   -0.002236   0.026660  -0.019750
+   5 H      -2.511145   0.968098  -0.636782   -0.033537   0.030150  -0.011006
+   6 Cl      1.118769  -2.773444   1.443513    0.022766  -0.043412   0.029650
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   6 energy=       -595.580286
+ string: running bead                     7
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.24553020    2.29974748    0.02158663     2.000
-     2   -0.45485757    4.97548416    0.33122410     1.720
-     3    0.79859606    1.78536363    1.66430366     1.300
-     4    0.76428059    1.77639698   -1.68571396     1.300
-     5   -2.07128413    1.37146627   -0.02543390     1.300
-     6    0.60802947   -3.39878229    0.31245517     2.050
+     1   -0.46789307    0.80079279   -0.62634741     2.000
+     2    2.79272190    7.26773710    4.26245257     1.720
+     3    0.69841467    2.97139497    1.07840917     1.300
+     4    0.44339959    0.99009428   -2.46673642     1.300
+     5   -2.98595330    0.45877727   -0.93006010     1.300
+     6    1.58121767   -3.77086598    1.33830784     2.050
  number of segments per atom =         32
- number of   points per atom =        640
+ number of   points per atom =         32
  atom (   nspa,  nppa )
  ----------------------
-    1 (     20,   176 )     176
-    2 (     23,   359 )     359
-    3 (     10,   128 )     128
-    4 (     11,   146 )     146
-    5 (     14,   140 )     140
-    6 (     28,   507 )     507
- number of -cosmo- surface points =      106
- molecular surface =     90.250 angstrom**2
- molecular volume  =     55.712 angstrom**3
- G(cav/disp)       =      1.311 kcal/mol
+    1 (     19,     0 )       0
+    2 (     32,     0 )       0
+    3 (     19,     0 )       0
+    4 (     15,     0 )       0
+    5 (     17,     0 )       0
+    6 (     29,     0 )       0
+ number of -cosmo- surface points =      131
+ molecular surface =    136.826 angstrom**2
+ molecular volume  =     82.342 angstrom**3
+ G(cav/disp)       =      1.544 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     225.8s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     225.9s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.4065621445  5.59D-01  1.76D-01    225.9
+                 2     -595.4297180361  1.61D-01  5.58D-02    226.0
+                 3     -595.4344543545  2.14D-02  1.61D-02    226.1
+                 4     -595.4346743379  5.75D-03  4.59D-03    226.3
+                 5     -595.4346922858  1.64D-03  1.28D-03    226.5
+                 6     -595.4346937437  4.70D-04  3.54D-04    226.7
+                 7     -595.4346938605  1.34D-04  9.84D-05    226.9
+                 8     -595.4346938700  3.86D-05  2.74D-05    227.2
+                 9     -595.4346938733  1.11D-05  7.66D-06    227.4
+                10     -595.4346938694  3.20D-06  2.15D-06    227.6
+                11     -595.4346938669  9.42D-07  6.04D-07    227.7
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.4346938669
+ (electrostatic) solvation energy =       595.4346938669 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.434693866853
+      One-electron energy =   -954.939752127692
+      Two-electron energy =    295.928101558858
+ Nuclear repulsion energy =     57.619690594343
+             COSMO energy =      5.957266107637
+
+        Time for solution =      1.9s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0262
+    2  -25.7508
+    3  -11.3790
+    4  -10.4141
+    5   -7.8772
+    6   -7.8763
+    7   -7.8763
+    8   -1.1965
+    9   -0.9835
+   10   -0.9258
+   11   -0.5963
+   12   -0.5302
+   13   -0.3992
+   14   -0.3988
+   15   -0.3962
+   16   -0.3057
+   17   -0.3057
+   18   -0.3039
+   19   -0.0101
+   20    0.1212
+   21    0.2137
+   22    0.2995
+   23    0.7100
+   24    0.8101
+   25    0.8317
+   26    0.8623
+   27    0.9273
+   28    1.0114
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.196545D+00
+              MO Center=  1.5D+00,  3.8D+00,  2.3D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.842899  2 F  s                 10     -0.254363  2 F  s          
+    11      0.224681  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.835455D-01
+              MO Center=  7.7D-01, -1.8D+00,  6.3D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.552638  6 Cl s                 34      0.531856  6 Cl s          
+    26     -0.454178  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.257732D-01
+              MO Center= -1.5D-01,  3.5D-01, -5.3D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.615830  1 C  s                  2      0.226104  1 C  s          
+     1     -0.203745  1 C  s                 21      0.186652  4 H  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.962555D-01
+              MO Center= -5.3D-01,  3.9D-01, -4.6D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.321171  1 C  px                 7      0.271086  1 C  px         
+     5     -0.251199  1 C  pz                21      0.220341  4 H  s          
+    23     -0.193466  5 H  s                 24     -0.191762  5 H  s          
+     9     -0.188212  1 C  pz                 6     -0.162908  1 C  s          
+    22      0.163693  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.302102D-01
+              MO Center= -9.6D-02,  7.8D-01, -2.6D-02, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.274300  1 C  pz                 9      0.270003  1 C  pz         
+    20      0.263372  3 H  s                  7      0.201094  1 C  px         
+    19      0.198725  3 H  s                  8      0.191132  1 C  py         
+     3      0.178802  1 C  px                 4      0.172307  1 C  py         
+
+ Vector   13  Occ=2.000000D+00  E=-3.992103D-01
+              MO Center=  8.3D-01, -2.0D+00,  7.0D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.506934  6 Cl pz                37      0.503193  6 Cl pz         
+    31     -0.252864  6 Cl px                35     -0.248227  6 Cl px         
+    29     -0.239543  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-3.987659D-01
+              MO Center=  8.3D-01, -2.0D+00,  7.0D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.477176  6 Cl px                35      0.473383  6 Cl px         
+    33      0.248357  6 Cl pz                37      0.247149  6 Cl pz         
+    27     -0.225458  6 Cl px                32      0.183367  6 Cl py         
+    36      0.177263  6 Cl py         
+
+ Vector   15  Occ=2.000000D+00  E=-3.962024D-01
+              MO Center=  7.4D-01, -1.8D+00,  6.2D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.509115  6 Cl py                32      0.501502  6 Cl py         
+    28     -0.238909  6 Cl py                35     -0.167138  6 Cl px         
+    31     -0.162251  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.057135D-01
+              MO Center=  1.5D+00,  3.8D+00,  2.3D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.481977  2 F  pz                16     -0.409951  2 F  px         
+    14      0.373084  2 F  pz                12     -0.317336  2 F  px         
+    17     -0.155622  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.057015D-01
+              MO Center=  1.5D+00,  3.8D+00,  2.3D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.444301  2 F  px                17     -0.408162  2 F  py         
+    12      0.343942  2 F  px                13     -0.315932  2 F  py         
+    18      0.246117  2 F  pz                14      0.190535  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.039394D-01
+              MO Center=  1.5D+00,  3.8D+00,  2.2D+00, r^2= 5.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.482376  2 F  py                13      0.372315  2 F  py         
+    18      0.362083  2 F  pz                14      0.279490  2 F  pz         
+    16      0.242588  2 F  px                12      0.187273  2 F  px         
+
+ Vector   19  Occ=0.000000D+00  E=-1.007854D-02
+              MO Center= -8.6D-02,  1.3D-01, -1.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8     -0.469333  1 C  py                 6      0.448340  1 C  s          
+     4     -0.306941  1 C  py                 9      0.255728  1 C  pz         
+    20     -0.241592  3 H  s                 36     -0.210611  6 Cl py         
+     7      0.191993  1 C  px                24     -0.185103  5 H  s          
+     5      0.178070  1 C  pz                32     -0.178693  6 Cl py         
+
+ Vector   20  Occ=0.000000D+00  E= 1.211556D-01
+              MO Center= -5.6D-03,  1.1D+00,  2.0D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.919998  3 H  s                  6     -0.704177  1 C  s          
+     8     -0.540156  1 C  py                24      0.378660  5 H  s          
+     4     -0.265653  1 C  py                 9     -0.220371  1 C  pz         
+    19      0.192415  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 2.137254D-01
+              MO Center= -1.1D+00,  3.9D-01, -3.9D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.264707  5 H  s                  7      0.793514  1 C  px         
+     6     -0.648148  1 C  s                 20     -0.427463  3 H  s          
+     9      0.335650  1 C  pz                 3      0.307299  1 C  px         
+     8      0.229715  1 C  py                22      0.213543  4 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 2.995458D-01
+              MO Center=  2.1D-01,  5.2D-01, -1.3D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.944646  4 H  s                  6     -1.158031  1 C  s          
+     9      0.952764  1 C  pz                 7     -0.589911  1 C  px         
+     5      0.238434  1 C  pz                24     -0.199378  5 H  s          
+     3     -0.160079  1 C  px         
+
+ Vector   23  Occ=0.000000D+00  E= 7.100153D-01
+              MO Center=  8.2D-01, -1.9D+00,  6.7D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.766915  6 Cl s                 34     -1.629782  6 Cl s          
+    26     -0.420862  6 Cl s                  4     -0.241557  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.100789D-01
+              MO Center=  5.0D-01, -1.3D+00,  4.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.860847  6 Cl pz                37     -0.785517  6 Cl pz         
+     9     -0.593098  1 C  pz                31     -0.558638  6 Cl px         
+    35      0.506620  6 Cl px                 5      0.375317  1 C  pz         
+     7      0.358307  1 C  px                21     -0.343001  4 H  s          
+    29     -0.250856  6 Cl pz                 3     -0.240333  1 C  px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.317281D-01
+              MO Center=  7.6D-01, -1.8D+00,  6.3D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.885411  6 Cl px                35     -0.825380  6 Cl px         
+    32      0.572072  6 Cl py                33      0.557492  6 Cl pz         
+    36     -0.532765  6 Cl py                37     -0.519497  6 Cl pz         
+    27     -0.256473  6 Cl px                 7     -0.206382  1 C  px         
+     3      0.188160  1 C  px                28     -0.165663  6 Cl py         
+
+ Vector   26  Occ=0.000000D+00  E= 8.622518D-01
+              MO Center=  6.6D-01, -1.6D+00,  5.3D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.985404  6 Cl py                36     -0.897350  6 Cl py         
+    31     -0.445966  6 Cl px                35      0.406219  6 Cl px         
+     4     -0.382433  1 C  py                28     -0.286870  6 Cl py         
+    33     -0.268717  6 Cl pz                37      0.236296  6 Cl pz         
+     8      0.182800  1 C  py                 5      0.177322  1 C  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.273064D-01
+              MO Center=  4.4D-02, -3.0D-01,  5.8D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.124884  1 C  pz                 5     -0.676048  1 C  pz         
+    33      0.588166  6 Cl pz                37     -0.588887  6 Cl pz         
+    21      0.509224  4 H  s                  7     -0.496904  1 C  px         
+    35      0.370815  6 Cl px                31     -0.351109  6 Cl px         
+     6     -0.275724  1 C  s                 22      0.253868  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.011418D+00
+              MO Center=  2.6D-02,  5.1D-01, -8.0D-02, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.116134  1 C  px                20     -0.939957  3 H  s          
+     3     -0.756831  1 C  px                 8      0.750655  1 C  py         
+    24      0.548295  5 H  s                  4     -0.524729  1 C  py         
+    19      0.464503  3 H  s                  9      0.460762  1 C  pz         
+     5     -0.338784  1 C  pz                35     -0.312441  6 Cl px         
+
+
+ center of mass
+ --------------
+ x =   1.46218677 y =   0.29390760 z =   1.70930465
+
+ moments of inertia (a.u.)
+ ------------------
+        1731.682996749507        -144.110768206917        -133.695835127180
+        -144.110768206917         319.522290801057        -371.726384296152
+        -133.695835127180        -371.726384296152        1612.972715411654
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.26   1.99  0.40  1.19  1.23  1.45
+    2 F    9     9.99   1.98  0.41  2.48  1.61  3.51
+    3 H    1     0.65   0.24  0.41
+    4 H    1     0.65   0.46  0.19
+    5 H    1     0.65   0.32  0.32
+    6 Cl  17    17.80   2.00  1.96  5.91  1.07  2.92  0.97  2.98
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -4.452983      0.000000     47.363700
+     1   0 1 0     -3.125059      0.000000     10.529936
+     1   0 0 1     -5.871750      0.000000     55.036835
+
+     2   2 0 0    -27.783527      0.000000    123.611746
+     2   1 1 0    -15.210618      0.000000     80.203672
+     2   1 0 1    -12.435177      0.000000    147.304179
+     2   0 2 0    -80.753126      0.000000    730.977902
+     2   0 1 1    -26.750526      0.000000    190.339552
+     2   0 0 2    -38.231783      0.000000    204.431304
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.467893   0.800793  -0.626347    0.045378  -0.084430  -0.022167
+   2 F       2.792722   7.267737   4.262453    0.001765   0.002982   0.002272
+   3 H       0.698415   2.971395   1.078409    0.040209   0.084149   0.045139
+   4 H       0.443400   0.990094  -2.466736   -0.006389   0.023688  -0.011632
+   5 H      -2.985953   0.458777  -0.930060   -0.094072   0.001074  -0.026600
+   6 Cl      1.581218  -3.770866   1.338308    0.013109  -0.027463   0.012988
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   7 energy=       -595.434694
+ string: running bead                     8
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.48706550    0.76314110   -0.62717253     2.000
+     2    3.52604715    8.57556452    5.06160431     1.720
+     3    0.96349691    3.38213847    1.38410967     1.300
+     4    0.44224951    0.99193688   -2.47003436     1.300
+     5   -3.49157273    0.28883859   -1.48663981     1.300
+     6    1.90342489   -4.90135050    1.82608166     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     24,     0 )       0
+    2 (     32,     0 )       0
+    3 (     24,     0 )       0
+    4 (     15,     0 )       0
+    5 (     21,     0 )       0
+    6 (     31,     0 )       0
+ number of -cosmo- surface points =      147
+ molecular surface =    149.003 angstrom**2
+ molecular volume  =     89.414 angstrom**3
+ G(cav/disp)       =      1.605 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     227.9s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     227.9s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.2646879350  4.63D-01  1.73D-01    228.0
+                 2     -595.2805886278  1.11D-01  3.88D-02    228.0
+                 3     -595.2844113831  1.67D-02  8.52D-03    228.2
+                 4     -595.2845217970  4.05D-03  2.74D-03    228.3
+                 5     -595.2845294297  1.61D-03  1.08D-03    228.6
+                 6     -595.2845306578  6.71D-04  4.48D-04    228.8
+                 7     -595.2845308734  2.83D-04  1.87D-04    229.0
+                 8     -595.2845309130  1.20D-04  7.88D-05    229.3
+                 9     -595.2845309232  5.05D-05  3.32D-05    229.5
+                10     -595.2845309214  2.13D-05  1.40D-05    229.8
+                11     -595.2845309318  9.01D-06  5.94D-06    229.9
+                12     -595.2845309060  3.81D-06  2.51D-06    230.1
+                13     -595.2845309273  1.61D-06  1.08D-06    230.2
+                14     -595.2845309236  6.83D-07  4.72D-07    230.4
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.2845309236
+ (electrostatic) solvation energy =       595.2845309236 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.284530923567
+      One-electron energy =   -936.056883447155
+      Two-electron energy =    286.913266525488
+ Nuclear repulsion energy =     47.838768705535
+             COSMO energy =      6.020317292564
+
+        Time for solution =      2.5s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9866
+    2  -25.7453
+    3  -11.3912
+    4  -10.3757
+    5   -7.8387
+    6   -7.8385
+    7   -7.8385
+    8   -1.1932
+    9   -0.9522
+   10   -0.9089
+   11   -0.5468
+   12   -0.4738
+   13   -0.3737
+   14   -0.3735
+   15   -0.3720
+   16   -0.3021
+   17   -0.3021
+   18   -0.3020
+   19   -0.0512
+   20    0.0486
+   21    0.1211
+   22    0.2932
+   23    0.7143
+   24    0.8231
+   25    0.8481
+   26    0.8595
+   27    0.9056
+   28    0.9908
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.193234D+00
+              MO Center=  1.9D+00,  4.5D+00,  2.7D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843369  2 F  s                 10     -0.254355  2 F  s          
+    11      0.224275  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.522026D-01
+              MO Center=  1.0D+00, -2.6D+00,  9.6D-01, r^2= 9.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.561010  6 Cl s                 30      0.555476  6 Cl s          
+    26     -0.464459  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.089310D-01
+              MO Center= -1.3D-01,  4.4D-01, -6.7D-01, r^2= 9.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.620988  1 C  s                  2      0.236590  1 C  s          
+    21      0.211098  4 H  s                  1     -0.206994  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.468156D-01
+              MO Center= -4.9D-01,  4.3D-01, -3.6D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.331214  1 C  s                  5      0.312247  1 C  pz         
+     3     -0.254607  1 C  px                 9      0.250985  1 C  pz         
+     7     -0.225845  1 C  px                21     -0.221101  4 H  s          
+    24      0.187393  5 H  s                 22     -0.185991  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-4.738121D-01
+              MO Center= -3.1D-01,  7.0D-01, -1.3D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.279665  1 C  px                20      0.260124  3 H  s          
+     9      0.250803  1 C  pz                 3      0.227169  1 C  px         
+    24     -0.216996  5 H  s                  5      0.215681  1 C  pz         
+     8      0.187575  1 C  py                19      0.158745  3 H  s          
+    23     -0.150921  5 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-3.737121D-01
+              MO Center=  1.0D+00, -2.6D+00,  9.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.440678  6 Cl pz                33      0.422153  6 Cl pz         
+    35     -0.375301  6 Cl px                31     -0.360162  6 Cl px         
+    29     -0.201548  6 Cl pz                27      0.171880  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-3.734842D-01
+              MO Center=  1.0D+00, -2.6D+00,  9.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.365399  6 Cl px                31      0.350712  6 Cl px         
+    37      0.330746  6 Cl pz                33      0.317458  6 Cl pz         
+    36      0.304037  6 Cl py                32      0.291725  6 Cl py         
+    27     -0.167368  6 Cl px                29     -0.151498  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-3.720488D-01
+              MO Center=  9.9D-01, -2.5D+00,  9.5D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.489224  6 Cl py                32      0.463897  6 Cl py         
+    35     -0.246338  6 Cl px                31     -0.234255  6 Cl px         
+    28     -0.222038  6 Cl py                37     -0.178258  6 Cl pz         
+    33     -0.168268  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.021387D-01
+              MO Center=  1.9D+00,  4.5D+00,  2.7D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.525908  2 F  pz                14      0.406149  2 F  pz         
+    16     -0.309878  2 F  px                12     -0.239310  2 F  px         
+    17     -0.229776  2 F  py                13     -0.177448  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.021371D-01
+              MO Center=  1.9D+00,  4.5D+00,  2.7D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.523167  2 F  px                12      0.404030  2 F  px         
+    17     -0.358811  2 F  py                13     -0.277105  2 F  py         
+    18      0.151493  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.019730D-01
+              MO Center=  1.9D+00,  4.5D+00,  2.7D+00, r^2= 4.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.493747  2 F  py                13      0.381203  2 F  py         
+    18      0.354731  2 F  pz                14      0.273877  2 F  pz         
+    16      0.235914  2 F  px                12      0.182137  2 F  px         
+
+ Vector   19  Occ=0.000000D+00  E=-5.117410D-02
+              MO Center= -1.9D-01,  7.1D-01,  3.4D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20     -0.482477  3 H  s                  6      0.460908  1 C  s          
+    24     -0.332070  5 H  s                  8     -0.301593  1 C  py         
+     9      0.214361  1 C  pz                 4     -0.204449  1 C  py         
+    19     -0.185650  3 H  s                  5      0.175011  1 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 4.864887D-02
+              MO Center= -1.1D-01,  8.1D-01, -3.2D-02, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.604588  1 C  py                20     -0.557279  3 H  s          
+     4      0.355206  1 C  py                 6      0.275205  1 C  s          
+    24     -0.238691  5 H  s                  7     -0.188910  1 C  px         
+    19     -0.164817  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 1.210874D-01
+              MO Center= -1.0D+00,  4.2D-01, -4.6D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.871352  5 H  s                  7      0.612176  1 C  px         
+    20     -0.385206  3 H  s                  3      0.330697  1 C  px         
+     9      0.278846  1 C  pz                 6     -0.265074  1 C  s          
+    23      0.187450  5 H  s                  8      0.183049  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 2.932188D-01
+              MO Center=  2.3D-01,  5.2D-01, -1.3D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.923926  4 H  s                  6     -1.234341  1 C  s          
+     9      0.939360  1 C  pz                 7     -0.484005  1 C  px         
+     5      0.247138  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.142508D-01
+              MO Center=  8.5D-01, -2.2D+00,  8.1D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.748536  6 Cl s                 34     -1.607151  6 Cl s          
+    26     -0.418981  6 Cl s                  4     -0.277637  1 C  py         
+     8      0.160375  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.230583D-01
+              MO Center=  7.9D-01, -2.1D+00,  7.5D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.875855  6 Cl py                36     -0.781951  6 Cl py         
+    30     -0.490127  6 Cl s                 34      0.466869  6 Cl s          
+     4     -0.451374  1 C  py                31     -0.375719  6 Cl px         
+    33     -0.351331  6 Cl pz                35      0.335525  6 Cl px         
+     8      0.326163  1 C  py                37      0.313191  6 Cl pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.480948D-01
+              MO Center=  6.8D-01, -1.8D+00,  6.5D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.883603  6 Cl pz                37     -0.815615  6 Cl pz         
+    31     -0.603889  6 Cl px                 9     -0.565055  1 C  pz         
+    35      0.556831  6 Cl px                 7      0.360565  1 C  px         
+     5      0.343799  1 C  pz                21     -0.297746  4 H  s          
+    29     -0.256909  6 Cl pz                 3     -0.254655  1 C  px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.595158D-01
+              MO Center=  9.8D-01, -2.5D+00,  9.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.898611  6 Cl px                35     -0.835301  6 Cl px         
+    32      0.617589  6 Cl py                36     -0.574252  6 Cl py         
+    33      0.570221  6 Cl pz                37     -0.530029  6 Cl pz         
+    27     -0.260708  6 Cl px                28     -0.179162  6 Cl py         
+    29     -0.165436  6 Cl pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.055652D-01
+              MO Center=  5.0D-02, -4.0D-01,  8.4D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.017864  1 C  pz                 7     -0.631743  1 C  px         
+     5     -0.596301  1 C  pz                21      0.516161  4 H  s          
+    33      0.492144  6 Cl pz                37     -0.469859  6 Cl pz         
+     3      0.415342  1 C  px                31     -0.395100  6 Cl px         
+    35      0.378987  6 Cl px                 6     -0.304640  1 C  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.907985D-01
+              MO Center= -4.0D-01,  4.1D-01, -2.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.924453  1 C  px                24      0.829977  5 H  s          
+     3     -0.672318  1 C  px                 8      0.661431  1 C  py         
+    20     -0.629086  3 H  s                  9      0.576976  1 C  pz         
+     4     -0.542425  1 C  py                 5     -0.460247  1 C  pz         
+    23     -0.426780  5 H  s                 19      0.287133  3 H  s          
+
+
+ center of mass
+ --------------
+ x =   1.82057660 y =   0.07804685 z =   2.17274995
+
+ moments of inertia (a.u.)
+ ------------------
+        2549.060506265871        -236.680537180247        -196.854576926646
+        -236.680537180247         443.171529959221        -496.039390563573
+        -196.854576926646        -496.039390563573        2406.882189712612
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.19   1.99  0.42  1.08  1.31  1.39
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.51
+    3 H    1     0.54   0.16  0.38
+    4 H    1     0.66   0.46  0.20
+    5 H    1     0.64   0.22  0.42
+    6 Cl  17    17.97   2.00  1.96  5.91  1.05  2.93  0.99  3.14
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -5.839452      0.000000     59.084428
+     1   0 1 0     -2.176640      0.000000      3.098883
+     1   0 0 1     -7.483937      0.000000     70.262227
+
+     2   2 0 0    -32.630802      0.000000    188.226912
+     2   1 1 0    -20.059660      0.000000    114.000275
+     2   1 0 1    -18.713693      0.000000    226.980627
+     2   0 2 0   -111.806696      0.000000   1086.258319
+     2   0 1 1    -33.604587      0.000000    237.430509
+     2   0 0 2    -47.035450      0.000000    299.853305
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.487066   0.763141  -0.627173    0.062120  -0.082733   0.011025
+   2 F       3.526047   8.575565   5.061604    0.000189   0.000359   0.000370
+   3 H       0.963497   3.382138   1.384110    0.033075   0.070869   0.036793
+   4 H       0.442250   0.991937  -2.470034   -0.008307   0.020091  -0.012193
+   5 H      -3.491573   0.288839  -1.486640   -0.089484  -0.001873  -0.038896
+   6 Cl      1.903425  -4.901350   1.826082    0.002407  -0.006713   0.002900
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   8 energy=       -595.284531
+ string: running bead                     9
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.48126085    0.73832046   -0.62359130     2.000
+     2    4.21268359    9.97060440    5.90895183     1.720
+     3    1.18411696    3.83321532    1.66503328     1.300
+     4    0.40418877    1.02290528   -2.52772992     1.300
+     5   -3.97836957    0.19480081   -2.05264958     1.300
+     6    2.21492159   -6.02404307    2.25510350     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     26,     0 )       0
+    4 (     15,     0 )       0
+    5 (     24,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      155
+ molecular surface =    162.526 angstrom**2
+ molecular volume  =     97.262 angstrom**3
+ G(cav/disp)       =      1.673 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     230.6s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     230.6s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.1614462548  2.93D-01  1.37D-01    230.6
+                 2     -595.1701103443  1.12D-01  4.41D-02    230.7
+                 3     -595.1724681532  1.47D-02  1.08D-02    230.8
+                 4     -595.1726080768  7.65D-03  6.80D-03    231.0
+                 5     -595.1726738964  2.44D-03  1.69D-03    231.3
+                 6     -595.1726757996  6.94D-04  5.20D-04    231.5
+                 7     -595.1726759850  2.66D-04  1.77D-04    231.8
+                 8     -595.1726760369  8.96D-05  5.74D-05    232.1
+                 9     -595.1726760344  4.14D-05  3.50D-05    232.4
+                10     -595.1726760297  1.47D-05  9.67D-06    232.6
+                11     -595.1726760503  4.98D-06  3.22D-06    232.8
+                12     -595.1726760382  2.27D-06  1.93D-06    233.0
+                13     -595.1726760490  8.73D-07  5.71D-07    233.2
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.1726760490
+ (electrostatic) solvation energy =       595.1726760490 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.172676049008
+      One-electron energy =   -922.550879389497
+      Two-electron energy =    280.375224056366
+ Nuclear repulsion energy =     40.904201465974
+             COSMO energy =      6.098777818149
+
+        Time for solution =      2.6s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9786
+    2  -25.7451
+    3  -11.3703
+    4  -10.3681
+    5   -7.8311
+    6   -7.8310
+    7   -7.8310
+    8   -1.1931
+    9   -0.9466
+   10   -0.8819
+   11   -0.5077
+   12   -0.4036
+   13   -0.3688
+   14   -0.3688
+   15   -0.3684
+   16   -0.3020
+   17   -0.3020
+   18   -0.3020
+   19   -0.0877
+   20    0.0392
+   21    0.0586
+   22    0.2911
+   23    0.7275
+   24    0.8456
+   25    0.8653
+   26    0.8661
+   27    0.9173
+   28    0.9675
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.193145D+00
+              MO Center=  2.2D+00,  5.3D+00,  3.1D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843401  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224241  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.466387D-01
+              MO Center=  1.2D+00, -3.2D+00,  1.2D+00, r^2= 8.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.564963  6 Cl s                 30      0.554852  6 Cl s          
+    26     -0.465365  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.818769D-01
+              MO Center= -1.0D-01,  4.5D-01, -7.0D-01, r^2= 8.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.616091  1 C  s                  2      0.240161  1 C  s          
+    21      0.215948  4 H  s                  1     -0.206790  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.076700D-01
+              MO Center= -3.5D-01,  4.6D-01, -2.6D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.435113  1 C  s                  5      0.358145  1 C  pz         
+     9      0.306118  1 C  pz                21     -0.219461  4 H  s          
+    22     -0.208441  4 H  s                  3     -0.190177  1 C  px         
+     7     -0.166740  1 C  px         
+
+ Vector   12  Occ=2.000000D+00  E=-4.036380D-01
+              MO Center= -6.1D-01,  6.0D-01, -3.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24     -0.335547  5 H  s                  7      0.324214  1 C  px         
+    20      0.255565  3 H  s                  3      0.246022  1 C  px         
+     9      0.205189  1 C  pz                 8      0.176848  1 C  py         
+    23     -0.168778  5 H  s                  5      0.150663  1 C  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-3.687934D-01
+              MO Center=  1.2D+00, -3.2D+00,  1.2D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.481365  6 Cl pz                33      0.456739  6 Cl pz         
+    35     -0.327497  6 Cl px                31     -0.310872  6 Cl px         
+    29     -0.218514  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-3.687540D-01
+              MO Center=  1.2D+00, -3.2D+00,  1.2D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.439081  6 Cl px                31      0.416723  6 Cl px         
+    37      0.291508  6 Cl pz                33      0.276640  6 Cl pz         
+    36      0.247391  6 Cl py                32      0.234964  6 Cl py         
+    27     -0.199359  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.683574D-01
+              MO Center=  1.2D+00, -3.2D+00,  1.2D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.526478  6 Cl py                32      0.498947  6 Cl py         
+    28     -0.238774  6 Cl py                35     -0.197472  6 Cl px         
+    31     -0.187112  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.020333D-01
+              MO Center=  2.2D+00,  5.3D+00,  3.1D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.432548  2 F  py                18      0.367571  2 F  pz         
+    13      0.333972  2 F  py                16      0.321349  2 F  px         
+    14      0.283804  2 F  pz                12      0.248117  2 F  px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.020288D-01
+              MO Center=  2.2D+00,  5.3D+00,  3.1D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.538570  2 F  pz                14      0.415845  2 F  pz         
+    17     -0.282321  2 F  py                16     -0.236022  2 F  px         
+    13     -0.217987  2 F  py                12     -0.182239  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.020283D-01
+              MO Center=  2.2D+00,  5.3D+00,  3.1D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.516235  2 F  px                12      0.398600  2 F  px         
+    17     -0.398330  2 F  py                13     -0.307561  2 F  py         
+
+ Vector   19  Occ=0.000000D+00  E=-8.769476D-02
+              MO Center= -2.1D-01,  1.2D+00,  1.8D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.579346  3 H  s                 24      0.399821  5 H  s          
+     6     -0.343510  1 C  s                 19      0.242620  3 H  s          
+     8      0.165772  1 C  py                23      0.151302  5 H  s          
+
+ Vector   20  Occ=0.000000D+00  E= 3.923362D-02
+              MO Center= -1.4D-01,  6.0D-01, -1.7D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.661979  1 C  py                 4      0.399287  1 C  py         
+    20     -0.353254  3 H  s                  7     -0.172044  1 C  px         
+
+ Vector   21  Occ=0.000000D+00  E= 5.864847D-02
+              MO Center= -9.6D-01,  4.3D-01, -5.3D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.660254  5 H  s                  7      0.539778  1 C  px         
+     3      0.343547  1 C  px                20     -0.305312  3 H  s          
+     9      0.246100  1 C  pz                23      0.194354  5 H  s          
+     5      0.153692  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 2.911200D-01
+              MO Center=  2.0D-01,  5.4D-01, -1.3D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.858420  4 H  s                  6     -1.182752  1 C  s          
+     9      0.929239  1 C  pz                 7     -0.428357  1 C  px         
+     5      0.261098  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.274754D-01
+              MO Center=  1.1D+00, -3.1D+00,  1.2D+00, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.843646  6 Cl s                 34     -1.699700  6 Cl s          
+    26     -0.440327  6 Cl s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.455945D-01
+              MO Center=  9.3D-01, -2.6D+00,  9.4D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.958850  6 Cl py                36     -0.879655  6 Cl py         
+     4     -0.407395  1 C  py                31     -0.398525  6 Cl px         
+    33     -0.381374  6 Cl pz                35      0.365639  6 Cl px         
+    37      0.349813  6 Cl pz                 8      0.321505  1 C  py         
+    28     -0.279342  6 Cl py                 9     -0.230358  1 C  pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.653207D-01
+              MO Center=  1.1D+00, -3.1D+00,  1.2D+00, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.992224  6 Cl pz                37     -0.921497  6 Cl pz         
+    31     -0.731489  6 Cl px                35      0.679349  6 Cl px         
+    29     -0.287976  6 Cl pz                27      0.212301  6 Cl px         
+     9     -0.152662  1 C  pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.661404D-01
+              MO Center=  1.2D+00, -3.2D+00,  1.2D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.895508  6 Cl px                35     -0.832031  6 Cl px         
+    32      0.615715  6 Cl py                33      0.611472  6 Cl pz         
+    36     -0.572082  6 Cl py                37     -0.568129  6 Cl pz         
+    27     -0.259871  6 Cl px                28     -0.178675  6 Cl py         
+    29     -0.177445  6 Cl pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.172589D-01
+              MO Center= -2.5D-01,  2.5D-01, -1.5D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.105104  1 C  pz                 7     -0.724853  1 C  px         
+     5     -0.673510  1 C  pz                21      0.559381  4 H  s          
+     3      0.538176  1 C  px                 6     -0.335605  1 C  s          
+    22      0.242465  4 H  s                 31     -0.162464  6 Cl px         
+    35      0.154990  6 Cl px         
+
+ Vector   28  Occ=0.000000D+00  E= 9.674848D-01
+              MO Center=  2.1D-02, -3.2D-01, -4.2D-02, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.901522  1 C  py                 8     -0.811904  1 C  py         
+    32      0.471994  6 Cl py                36     -0.462319  6 Cl py         
+     3     -0.356523  1 C  px                 7      0.318916  1 C  px         
+    33     -0.213672  6 Cl pz                37      0.209217  6 Cl pz         
+    30      0.193642  6 Cl s                 31     -0.188656  6 Cl px         
+
+
+ center of mass
+ --------------
+ x =   2.16411137 y =  -0.10549299 z =   2.61916007
+
+ moments of inertia (a.u.)
+ ------------------
+        3565.396149731821        -347.104753878021        -269.322342625722
+        -347.104753878021         591.956885334023        -661.221029620953
+        -269.322342625722        -661.221029620953        3385.260438368982
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.17   1.99  0.45  1.02  1.37  1.34
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.44   0.12  0.33
+    4 H    1     0.70   0.46  0.24
+    5 H    1     0.69   0.18  0.50
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -6.699298      0.000000     70.290190
+     1   0 1 0     -1.690332      0.000000     -3.192448
+     1   0 0 1     -8.692106      0.000000     84.860432
+
+     2   2 0 0    -38.346266      0.000000    261.902845
+     2   1 1 0    -26.451010      0.000000    153.245186
+     2   1 0 1    -25.963911      0.000000    319.862589
+     2   0 2 0   -147.721445      0.000000   1530.679707
+     2   0 1 1    -42.656822      0.000000    299.934583
+     2   0 0 2    -57.169725      0.000000    416.403087
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.481261   0.738320  -0.623591    0.052818  -0.060057   0.032006
+   2 F       4.212684   9.970604   5.908952    0.000051   0.000068   0.000082
+   3 H       1.184117   3.833215   1.665033    0.020700   0.049441   0.024823
+   4 H       0.404189   1.022905  -2.527730   -0.002519   0.013009  -0.020222
+   5 H      -3.978370   0.194801  -2.052650   -0.070954  -0.002291  -0.036617
+   6 Cl      2.214922  -6.024043   2.255104   -0.000096  -0.000170  -0.000072
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   9 energy=       -595.172676
+ string: gmax,grms,xrms,xmax=  0.63993689637872264       0.10841927335476956       0.51499814047885772        5.4273975587950156     
+@zts     7   0.514998   5.427398   -595.6511572   -595.5802863   -595.6498342   -595.0416333   -595.4129196    233.3
+ string: Path Energy #                    7
+ string:                     1  -595.65115723478709     
+ string:                     2  -595.25396911300857     
+ string:                     3  -595.04163333129429     
+ string:                     4  -595.53301554331540     
+ string:                     5  -595.52739964912894     
+ string:                     6  -595.58028633814524     
+ string:                     7  -595.43469386685342     
+ string:                     8  -595.28453092356699     
+ string:                     9  -595.17267604900780     
+ string:                    10  -595.64983419772432     
+ string: iteration #                    8
+ string: Damped Verlet step, stepsize=  0.10000000000000001     
+ string: running bead                     2
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.49596076    1.04930006   -0.68485926     2.000
+     2   -0.02792360    4.15945724    1.53453696     1.720
+     3    0.18134325    1.95789743    0.40077384     1.300
+     4    0.54564099    0.94788593   -2.27444483     1.300
+     5   -2.07793024    0.75444551   -0.17041272     1.300
+     6    0.53146927   -1.19665393    0.60153897     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     16,     0 )       0
+    2 (     24,     0 )       0
+    3 (      2,     0 )       0
+    4 (     13,     0 )       0
+    5 (     11,     0 )       0
+    6 (     24,     0 )       0
+ number of -cosmo- surface points =       90
+ molecular surface =     87.160 angstrom**2
+ molecular volume  =     54.214 angstrom**3
+ G(cav/disp)       =      1.296 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     233.4s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     233.4s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.2708043531  1.12D-01  3.80D-02    233.5
+                 2     -595.2713120047  6.26D-03  1.48D-03    233.6
+                 3     -595.2713168863  3.95D-04  1.43D-04    233.7
+                 4     -595.2713169138  5.15D-05  2.07D-05    233.9
+                 5     -595.2713169125  6.91D-06  2.97D-06    234.1
+                 6     -595.2713169126  9.45D-07  4.15D-07    234.2
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.2713169126
+ (electrostatic) solvation energy =       595.2713169126 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.271316912594
+      One-electron energy =  -1065.937084332706
+      Two-electron energy =    350.724622212092
+ Nuclear repulsion energy =    112.861019338929
+             COSMO energy =      7.080125869091
+
+        Time for solution =      0.8s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0490
+    2  -25.8130
+    3  -11.0626
+    4  -10.4598
+    5   -7.9249
+    6   -7.9176
+    7   -7.9174
+    8   -1.2972
+    9   -1.2424
+   10   -0.8604
+   11   -0.7061
+   12   -0.6717
+   13   -0.5209
+   14   -0.4122
+   15   -0.4001
+   16   -0.3587
+   17   -0.3559
+   18   -0.2741
+   19    0.3217
+   20    0.3638
+   21    0.3927
+   22    0.5363
+   23    0.7689
+   24    0.8099
+   25    0.8272
+   26    0.8325
+   27    0.9127
+   28    1.0897
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.297202D+00
+              MO Center= -4.3D-03,  1.1D+00,  4.0D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.554021  2 F  s                  6      0.315299  1 C  s          
+    30      0.279446  6 Cl s                 26     -0.220984  6 Cl s          
+    10     -0.171787  2 F  s                 11      0.156579  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.242401D+00
+              MO Center=  1.2D-02,  1.0D+00,  4.1D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.573506  2 F  s                  6     -0.358253  1 C  s          
+    30     -0.331720  6 Cl s                 26      0.262304  6 Cl s          
+    10     -0.179021  2 F  s                 11      0.164562  2 F  s          
+    34     -0.161371  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.603763D-01
+              MO Center=  2.2D-02,  2.5D-04,  1.0D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.552591  1 C  s                 34     -0.542427  6 Cl s          
+    30     -0.398202  6 Cl s                 26      0.319314  6 Cl s          
+     1     -0.156200  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-7.060566D-01
+              MO Center= -2.3D-01,  3.4D-01, -3.0D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.331822  1 C  px                 7      0.267945  1 C  px         
+    23     -0.223533  5 H  s                 31      0.207481  6 Cl px         
+    21      0.170348  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-6.716636D-01
+              MO Center= -5.6D-02,  4.7D-01, -1.7D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.277688  1 C  pz                33      0.229248  6 Cl pz         
+     9      0.212830  1 C  pz                19      0.203765  3 H  s          
+     4      0.198908  1 C  py                15     -0.159292  2 F  s          
+     8      0.154838  1 C  py                21     -0.155309  4 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-5.209391D-01
+              MO Center=  4.1D-02,  9.0D-03,  4.7D-02, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.417016  6 Cl py                34     -0.291272  6 Cl s          
+     4     -0.246796  1 C  py                36      0.214503  6 Cl py         
+     8     -0.192913  1 C  py                28     -0.192724  6 Cl py         
+    33     -0.190059  6 Cl pz                31     -0.159078  6 Cl px         
+     9      0.153978  1 C  pz                 5      0.150257  1 C  pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.122259D-01
+              MO Center=  1.7D-01,  1.4D-01,  3.6D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.397273  6 Cl pz                37      0.367254  6 Cl pz         
+    36      0.251094  6 Cl py                32      0.242158  6 Cl py         
+    17      0.219151  2 F  py                31      0.212960  6 Cl px         
+    35      0.196477  6 Cl px                18      0.189984  2 F  pz         
+    13      0.183769  2 F  py                29     -0.181906  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.001241D-01
+              MO Center=  1.9D-01, -3.6D-01,  2.1D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.479844  6 Cl px                35      0.473811  6 Cl px         
+    33     -0.289112  6 Cl pz                37     -0.285255  6 Cl pz         
+    27     -0.219813  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.587229D-01
+              MO Center= -1.4D-02,  2.1D+00,  7.8D-01, r^2= 6.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.465328  2 F  pz                14      0.366343  2 F  pz         
+    17     -0.344591  2 F  py                13     -0.274206  2 F  py         
+    16     -0.260291  2 F  px                12     -0.204990  2 F  px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.558680D-01
+              MO Center= -9.2D-03,  2.1D+00,  7.7D-01, r^2= 7.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.561574  2 F  px                12      0.448248  2 F  px         
+    20      0.381963  3 H  s                  6     -0.253769  1 C  s          
+    18      0.210816  2 F  pz                14      0.162433  2 F  pz         
+     8     -0.155354  1 C  py         
+
+ Vector   18  Occ=2.000000D+00  E=-2.740679D-01
+              MO Center=  4.1D-03,  1.4D+00,  4.8D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.426321  2 F  py                 6      0.373037  1 C  s          
+    13      0.332701  2 F  py                18      0.321763  2 F  pz         
+    36     -0.278557  6 Cl py                14      0.250695  2 F  pz         
+     4      0.229852  1 C  py                32     -0.228100  6 Cl py         
+     9      0.222169  1 C  pz                 8      0.200578  1 C  py         
+
+ Vector   19  Occ=0.000000D+00  E= 3.216689D-01
+              MO Center= -9.6D-02,  1.1D-01, -4.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      3.042215  1 C  s                 22     -1.238839  4 H  s          
+    24     -1.153138  5 H  s                 34     -1.151117  6 Cl s          
+    36     -0.788526  6 Cl py                 8     -0.749979  1 C  py         
+    37      0.589528  6 Cl pz                35      0.393830  6 Cl px         
+    20     -0.191630  3 H  s                 30      0.164187  6 Cl s          
+
+ Vector   20  Occ=0.000000D+00  E= 3.638258D-01
+              MO Center=  9.0D-02,  1.9D-01, -5.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.536562  4 H  s                  9      1.436031  1 C  pz         
+    34     -1.334995  6 Cl s                 36     -1.085249  6 Cl py         
+     8     -0.889741  1 C  py                 6      0.806378  1 C  s          
+    35      0.544301  6 Cl px                37      0.520444  6 Cl pz         
+    24     -0.344196  5 H  s                 20     -0.305960  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.927119D-01
+              MO Center= -8.2D-01,  2.6D-01, -3.0D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      2.574956  5 H  s                  7      1.812877  1 C  px         
+    22     -1.318274  4 H  s                  9     -0.702468  1 C  pz         
+    34     -0.620551  6 Cl s                 36     -0.533374  6 Cl py         
+     6     -0.403811  1 C  s                 37      0.399002  6 Cl pz         
+     8     -0.367779  1 C  py                 3      0.225316  1 C  px         
+
+ Vector   22  Occ=0.000000D+00  E= 5.362563D-01
+              MO Center=  1.3D-01,  6.4D-01,  1.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      3.491655  3 H  s                  6     -2.115668  1 C  s          
+     8     -1.248713  1 C  py                 9     -1.220263  1 C  pz         
+     7     -0.972937  1 C  px                30     -0.609346  6 Cl s          
+    24     -0.603949  5 H  s                 15     -0.559827  2 F  s          
+    34      0.443536  6 Cl s                 17      0.295767  2 F  py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.689452D-01
+              MO Center=  2.0D-01, -4.7D-01,  1.9D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.843953  6 Cl py                32      0.826812  6 Cl py         
+    37      0.480660  6 Cl pz                33     -0.471983  6 Cl pz         
+    35      0.428507  6 Cl px                34      0.424074  6 Cl s          
+     8      0.418696  1 C  py                31     -0.392382  6 Cl px         
+    30     -0.360772  6 Cl s                 22      0.331234  4 H  s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.099182D-01
+              MO Center=  8.2D-02, -7.5D-01, -6.5D-02, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.300743  6 Cl s                 37     -0.969092  6 Cl pz         
+    30     -0.925268  6 Cl s                 33      0.767444  6 Cl pz         
+    20     -0.631570  3 H  s                 35     -0.579105  6 Cl px         
+    32      0.573290  6 Cl py                31      0.441804  6 Cl px         
+    24     -0.397845  5 H  s                 22     -0.274469  4 H  s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.271775D-01
+              MO Center= -1.4D-01,  9.6D-02, -3.3D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.737163  6 Cl s                 30     -1.253060  6 Cl s          
+    20     -0.962622  3 H  s                  8      0.854089  1 C  py         
+     7      0.650292  1 C  px                 9      0.582959  1 C  pz         
+    36      0.484276  6 Cl py                22     -0.480638  4 H  s          
+     6      0.421026  1 C  s                  5     -0.363543  1 C  pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.324871D-01
+              MO Center=  2.0D-01, -6.4D-01,  3.7D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.156617  6 Cl px                31     -0.990362  6 Cl px         
+    37     -0.694214  6 Cl pz                33      0.664116  6 Cl pz         
+    24      0.484439  5 H  s                 22     -0.298476  4 H  s          
+    27      0.278494  6 Cl px                34     -0.222358  6 Cl s          
+    29     -0.187782  6 Cl pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.126861D-01
+              MO Center=  3.7D-01,  5.1D-01,  2.6D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.232329  3 H  s                 34     -1.545616  6 Cl s          
+    36     -1.119533  6 Cl py                30      0.976937  6 Cl s          
+     6     -0.768049  1 C  s                  7      0.689392  1 C  px         
+    15     -0.522212  2 F  s                 32      0.404289  6 Cl py         
+    33      0.398401  6 Cl pz                 4     -0.385099  1 C  py         
+
+ Vector   28  Occ=0.000000D+00  E= 1.089725D+00
+              MO Center= -1.7D-01,  6.9D-01, -9.9D-04, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.750577  1 C  px                 9     -1.647578  1 C  pz         
+    24      1.101381  5 H  s                 20     -1.065731  3 H  s          
+    22     -0.930504  4 H  s                 34      0.806344  6 Cl s          
+     5      0.628502  1 C  pz                36      0.558107  6 Cl py         
+    21     -0.525934  4 H  s                  8      0.444549  1 C  py         
+
+
+ center of mass
+ --------------
+ x =   0.15569222 y =   0.77485621 z =   0.57849056
+
+ moments of inertia (a.u.)
+ ------------------
+         401.236569359294          39.715052379305          -7.407035012461
+          39.715052379305          61.192484961183         -55.032094819014
+          -7.407035012461         -55.032094819014         371.756610140996
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     7.03   1.99  0.40  2.00  1.18  1.46
+    2 F    9     9.81   1.98  0.42  2.49  1.56  3.35
+    3 H    1     0.58   0.55  0.03
+    4 H    1     0.78   0.50  0.27
+    5 H    1     0.76   0.57  0.20
+    6 Cl  17    17.04   2.00  1.96  5.91  1.11  3.16  0.86  2.05
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.261348      0.000000      4.456955
+     1   0 1 0     -2.701916      0.000000     27.048028
+     1   0 0 1     -1.531589      0.000000     17.883756
+
+     2   2 0 0    -19.050188      0.000000     10.933097
+     2   1 1 0      0.675168      0.000000    -15.674963
+     2   1 0 1     -0.858921      0.000000      6.272976
+     2   0 2 0    -34.994725      0.000000    191.960653
+     2   0 1 1     -4.628903      0.000000     39.396846
+     2   0 0 2    -21.514987      0.000000     35.521621
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.495961   1.049300  -0.684859    0.045713   0.039792   0.370092
+   2 F      -0.027924   4.159457   1.534537   -0.007099  -0.115329  -0.081989
+   3 H       0.181343   1.957897   0.400774   -0.121984  -0.280586  -0.173077
+   4 H       0.545641   0.947886  -2.274445    0.018180  -0.041739   0.087615
+   5 H      -2.077930   0.754446  -0.170413    0.249125  -0.031063   0.005189
+   6 Cl      0.531469  -1.196654   0.601539   -0.183935   0.428924  -0.207830
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   2 energy=       -595.271317
+ string: running bead                     3
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.63775542    0.97859948   -1.23816054     2.000
+     2    0.42960834    4.64137455    2.63729264     1.720
+     3   -0.15067306    2.53867177   -0.07481044     1.300
+     4    0.78707167    0.95007596   -2.46262559     1.300
+     5   -2.19871044    0.71268675   -0.06466550     1.300
+     6    0.73768062   -1.79229927    1.14855738     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     22,     0 )       0
+    2 (     28,     0 )       0
+    3 (      8,     0 )       0
+    4 (     12,     0 )       0
+    5 (     13,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      109
+ molecular surface =    105.393 angstrom**2
+ molecular volume  =     65.325 angstrom**3
+ G(cav/disp)       =      1.387 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     234.4s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     234.4s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.2821875206  2.88D+00  1.01D+00    234.4
+                 2     -595.5120755504  1.61D+00  6.85D-01    234.5
+                 3     -595.5501404176  6.88D-01  3.26D-01    234.6
+                 4     -595.5601146099  3.85D-01  1.60D-01    234.7
+                 5     -595.5621872873  4.35D-02  9.48D-03    234.8
+                 6     -595.5624637771  2.09D-03  1.42D-03    235.0
+                 7     -595.5624650075  4.43D-04  3.16D-04    235.2
+                 8     -595.5624650687  1.04D-04  7.44D-05    235.4
+                 9     -595.5624650686  2.45D-05  1.76D-05    235.6
+                10     -595.5624650696  5.79D-06  4.18D-06    235.8
+                11     -595.5624650743  1.37D-06  9.92D-07    236.0
+                12     -595.5624650751  3.28D-07  2.38D-07    236.1
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5624650751
+ (electrostatic) solvation energy =       595.5624650751 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.562465075143
+      One-electron energy =  -1014.052305104822
+      Two-electron energy =    324.936588350124
+ Nuclear repulsion energy =     86.686929302003
+             COSMO energy =      6.866322377551
+
+        Time for solution =      1.7s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0570
+    2  -25.8147
+    3  -11.2189
+    4  -10.4491
+    5   -7.9126
+    6   -7.9100
+    7   -7.9098
+    8   -1.2404
+    9   -1.0768
+   10   -0.9350
+   11   -0.7030
+   12   -0.5491
+   13   -0.4446
+   14   -0.4258
+   15   -0.4125
+   16   -0.3505
+   17   -0.3498
+   18   -0.3300
+   19    0.1267
+   20    0.2594
+   21    0.3946
+   22    0.4317
+   23    0.7338
+   24    0.8161
+   25    0.8452
+   26    0.8844
+   27    0.9320
+   28    1.0489
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.240425D+00
+              MO Center=  2.2D-01,  2.4D+00,  1.4D+00, r^2= 3.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.825858  2 F  s                 10     -0.252876  2 F  s          
+    11      0.229721  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.076798D+00
+              MO Center=  1.1D-01, -3.4D-01,  1.7D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.452130  6 Cl s                  6      0.388525  1 C  s          
+    34      0.373012  6 Cl s                 26     -0.363382  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.349713D-01
+              MO Center= -1.1D-02,  5.1D-02, -1.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.519480  1 C  s                 34     -0.392889  6 Cl s          
+    30     -0.357076  6 Cl s                 26      0.296168  6 Cl s          
+     2      0.175601  1 C  s                  1     -0.169873  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-7.030450D-01
+              MO Center= -2.7D-01,  4.6D-01, -6.7D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.304372  1 C  px                 7      0.271680  1 C  px         
+     5     -0.266688  1 C  pz                 9     -0.239921  1 C  pz         
+    21      0.239953  4 H  s                 23     -0.204585  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.491020D-01
+              MO Center= -2.0D-01,  4.9D-01, -2.5D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.304044  1 C  py                 8      0.265616  1 C  py         
+    19      0.227956  3 H  s                 20      0.188107  3 H  s          
+     5      0.163640  1 C  pz                33      0.158896  6 Cl pz         
+
+ Vector   13  Occ=2.000000D+00  E=-4.446426D-01
+              MO Center=  2.0D-01, -6.5D-01,  3.4D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.460323  6 Cl py                36      0.411277  6 Cl py         
+    33     -0.224542  6 Cl pz                28     -0.217465  6 Cl py         
+    37     -0.190132  6 Cl pz                 9      0.161464  1 C  pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.257618D-01
+              MO Center=  3.8D-01, -9.0D-01,  5.8D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.388707  6 Cl pz                31      0.376245  6 Cl px         
+    37     -0.365674  6 Cl pz                35      0.356859  6 Cl px         
+    32     -0.217741  6 Cl py                36     -0.207794  6 Cl py         
+    29      0.181251  6 Cl pz                27     -0.175634  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-4.125139D-01
+              MO Center=  2.6D-01, -5.9D-01,  4.6D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.416959  6 Cl px                35      0.395903  6 Cl px         
+    33      0.291413  6 Cl pz                37      0.270349  6 Cl pz         
+    27     -0.194328  6 Cl px                32      0.186117  6 Cl py         
+    36      0.178424  6 Cl py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.504933D-01
+              MO Center=  2.3D-01,  2.5D+00,  1.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.600895  2 F  px                12      0.476843  2 F  px         
+    18     -0.194762  2 F  pz                14     -0.155163  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.497954D-01
+              MO Center=  2.3D-01,  2.4D+00,  1.4D+00, r^2= 5.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.513759  2 F  py                13      0.407551  2 F  py         
+    18     -0.321058  2 F  pz                14     -0.255271  2 F  pz         
+    16     -0.213481  2 F  px                12     -0.169632  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.299938D-01
+              MO Center=  1.7D-01,  2.2D+00,  1.2D+00, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.471697  2 F  pz                14      0.383657  2 F  pz         
+    17      0.333181  2 F  py                20     -0.317684  3 H  s          
+     6      0.285299  1 C  s                 13      0.272138  2 F  py         
+     8      0.218259  1 C  py                 9      0.175699  1 C  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 1.266928D-01
+              MO Center= -1.9D-01,  2.1D-01, -3.8D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     -0.564442  1 C  pz                 8      0.520626  1 C  py         
+    36      0.448108  6 Cl py                 7     -0.416540  1 C  px         
+    37     -0.378047  6 Cl pz                34      0.332260  6 Cl s          
+     6     -0.250772  1 C  s                  4      0.243575  1 C  py         
+     5     -0.227021  1 C  pz                32      0.214212  6 Cl py         
+
+ Vector   20  Occ=0.000000D+00  E= 2.594393D-01
+              MO Center= -4.8D-01,  3.8D-01, -5.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.819155  1 C  s                 24     -1.270059  5 H  s          
+    22     -1.088835  4 H  s                  8     -0.348591  1 C  py         
+
+ Vector   21  Occ=0.000000D+00  E= 3.946329D-01
+              MO Center= -1.8D-01,  3.9D-01, -8.5D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      2.314335  4 H  s                 24     -1.951075  5 H  s          
+     7     -1.579592  1 C  px                 9      1.213189  1 C  pz         
+     6     -0.369773  1 C  s                  3     -0.244082  1 C  px         
+     5      0.180952  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 4.317410D-01
+              MO Center= -1.4D-01,  1.2D+00, -8.6D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.010115  3 H  s                  6     -1.478865  1 C  s          
+     8     -0.885442  1 C  py                 9     -0.801725  1 C  pz         
+    24      0.345548  5 H  s                 30     -0.265074  6 Cl s          
+    15     -0.254586  2 F  s                 18      0.235027  2 F  pz         
+    34      0.212873  6 Cl s                  4     -0.205978  1 C  py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.338114D-01
+              MO Center=  5.5D-01, -1.2D+00,  7.8D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.634180  6 Cl s                 34     -1.568830  6 Cl s          
+    32     -0.422919  6 Cl py                26     -0.376317  6 Cl s          
+    36      0.340477  6 Cl py                20      0.315878  3 H  s          
+    33      0.262975  6 Cl pz                 6     -0.259022  1 C  s          
+    31      0.218750  6 Cl px                37     -0.210918  6 Cl pz         
+
+ Vector   24  Occ=0.000000D+00  E= 8.161155D-01
+              MO Center=  2.5D-01, -6.7D-01,  3.9D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.778844  6 Cl pz                37     -0.735309  6 Cl pz         
+    32      0.634978  6 Cl py                36     -0.553840  6 Cl py         
+    31      0.473712  6 Cl px                35     -0.438196  6 Cl px         
+     9     -0.245599  1 C  pz                 5      0.228429  1 C  pz         
+    29     -0.225121  6 Cl pz                19      0.219210  3 H  s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.451758D-01
+              MO Center=  3.8D-01, -9.4D-01,  6.1D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35     -1.029791  6 Cl px                31      1.022862  6 Cl px         
+    37      0.689787  6 Cl pz                33     -0.680156  6 Cl pz         
+    24     -0.346567  5 H  s                 27     -0.290694  6 Cl px         
+    22      0.222690  4 H  s                 29      0.193794  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.843904D-01
+              MO Center=  1.4D-01, -3.1D-01,  2.0D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.224963  6 Cl py                34      1.069165  6 Cl s          
+    32     -0.911372  6 Cl py                 9     -0.795962  1 C  pz         
+    30     -0.750341  6 Cl s                 37     -0.476705  6 Cl pz         
+     5      0.455473  1 C  pz                 8      0.448311  1 C  py         
+    35     -0.409601  6 Cl px                20     -0.382465  3 H  s          
+
+ Vector   27  Occ=0.000000D+00  E= 9.319928D-01
+              MO Center= -2.4D-01,  8.1D-03, -4.4D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.078033  1 C  py                34      0.828792  6 Cl s          
+    37     -0.767451  6 Cl pz                30     -0.585552  6 Cl s          
+     4     -0.579280  1 C  py                35     -0.513736  6 Cl px         
+    33      0.506135  6 Cl pz                19     -0.464097  3 H  s          
+    22     -0.438849  4 H  s                 24     -0.384969  5 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.048943D+00
+              MO Center= -3.7D-01,  5.2D-01, -6.2D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8     -0.738056  1 C  py                 4      0.694235  1 C  py         
+     3     -0.513053  1 C  px                 6     -0.507609  1 C  s          
+     7      0.506606  1 C  px                 5     -0.474463  1 C  pz         
+    32     -0.373367  6 Cl py                36      0.349129  6 Cl py         
+    30     -0.335269  6 Cl s                 33      0.314208  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   0.35845560 y =   0.60126271 z =   1.05503576
+
+ moments of inertia (a.u.)
+ ------------------
+         642.064396377845          31.921276183808         -32.739042468505
+          31.921276183808         150.065886402074         -99.667265516247
+         -32.739042468505         -99.667265516247         540.140516053398
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.80   1.99  0.40  1.54  1.18  1.70
+    2 F    9     9.84   1.98  0.42  2.47  1.58  3.38
+    3 H    1     0.68   0.45  0.24
+    4 H    1     0.62   0.48  0.14
+    5 H    1     0.60   0.44  0.15
+    6 Cl  17    17.46   2.00  1.96  5.91  1.09  2.96  0.92  2.62
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.958807      0.000000     11.018201
+     1   0 1 0     -2.406581      0.000000     21.376315
+     1   0 0 1     -3.194982      0.000000     33.230044
+
+     2   2 0 0    -19.528916      0.000000     18.828909
+     2   1 1 0     -1.317066      0.000000     -9.477063
+     2   1 0 1     -2.590364      0.000000     27.553642
+     2   0 2 0    -39.830940      0.000000    262.092306
+     2   0 1 1    -10.209989      0.000000     65.324804
+     2   0 0 2    -26.065112      0.000000    100.296493
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.637755   0.978599  -1.238161   -0.007744  -0.016966  -0.114899
+   2 F       0.429608   4.641375   2.637293    0.000728   0.000675   0.006023
+   3 H      -0.150673   2.538672  -0.074810   -0.023972  -0.030802  -0.023559
+   4 H       0.787072   0.950076  -2.462626   -0.019164   0.019764   0.089823
+   5 H      -2.198710   0.712687  -0.064665    0.070067   0.015928   0.049082
+   6 Cl      0.737681  -1.792299   1.148557   -0.019916   0.011400  -0.006471
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   3 energy=       -595.562465
+ string: running bead                     4
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.59373130    0.90456778   -1.19512174     2.000
+     2    1.13685454    6.02557262    3.37167536     1.720
+     3   -0.29827666    2.77675395    0.09076174     1.300
+     4    0.77797074    0.98338786   -2.68364170     1.300
+     5   -2.69039056    0.70699931   -0.67080735     1.300
+     6    1.01308779   -2.71023599    1.50445248     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     23,     0 )       0
+    2 (     31,     0 )       0
+    3 (     15,     0 )       0
+    4 (     12,     0 )       0
+    5 (     15,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      124
+ molecular surface =    118.764 angstrom**2
+ molecular volume  =     72.309 angstrom**3
+ G(cav/disp)       =      1.454 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     236.3s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     236.3s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.4944695109  9.96D-01  2.65D-01    236.3
+                 2     -595.5479342391  2.57D-01  8.96D-02    236.4
+                 3     -595.5552074606  2.42D-02  1.13D-02    236.5
+                 4     -595.5553767450  3.85D-03  3.06D-03    236.6
+                 5     -595.5553828599  1.02D-03  8.24D-04    236.8
+                 6     -595.5553833028  2.73D-04  2.22D-04    237.0
+                 7     -595.5553833317  7.35D-05  6.00D-05    237.3
+                 8     -595.5553833308  1.98D-05  1.62D-05    237.5
+                 9     -595.5553833368  5.32D-06  4.35D-06    237.7
+                10     -595.5553833319  1.43D-06  1.17D-06    237.8
+                11     -595.5553833312  3.83D-07  3.10D-07    237.9
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5553833312
+ (electrostatic) solvation energy =       595.5553833312 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.555383331205
+      One-electron energy =   -976.998078346190
+      Two-electron energy =    306.629078082731
+ Nuclear repulsion energy =     68.478015904362
+             COSMO energy =      6.335601027892
+
+        Time for solution =      1.7s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0482
+    2  -25.7706
+    3  -11.3239
+    4  -10.4359
+    5   -7.8991
+    6   -7.8976
+    7   -7.8976
+    8   -1.2081
+    9   -1.0111
+   10   -0.9506
+   11   -0.6792
+   12   -0.5545
+   13   -0.4186
+   14   -0.4139
+   15   -0.4125
+   16   -0.3184
+   17   -0.3183
+   18   -0.3118
+   19    0.0346
+   20    0.2334
+   21    0.2756
+   22    0.3459
+   23    0.7144
+   24    0.8027
+   25    0.8178
+   26    0.8717
+   27    0.9461
+   28    1.0083
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.208089D+00
+              MO Center=  6.0D-01,  3.2D+00,  1.8D+00, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.840207  2 F  s                 10     -0.254267  2 F  s          
+    11      0.226309  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.011069D+00
+              MO Center=  3.5D-01, -1.0D+00,  4.9D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.512465  6 Cl s                 34      0.469277  6 Cl s          
+    26     -0.415131  6 Cl s                  6      0.279412  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.505764D-01
+              MO Center= -1.4D-01,  2.0D-01, -3.5D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.563147  1 C  s                 34     -0.274030  6 Cl s          
+    30     -0.259969  6 Cl s                 26      0.218342  6 Cl s          
+     2      0.207682  1 C  s                  1     -0.189200  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.792341D-01
+              MO Center= -3.5D-01,  4.8D-01, -7.4D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.337473  1 C  px                 7      0.284279  1 C  px         
+     5     -0.243674  1 C  pz                21      0.237677  4 H  s          
+     9     -0.202020  1 C  pz                23     -0.200128  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.544627D-01
+              MO Center= -3.5D-01,  7.0D-01, -4.3D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.290079  1 C  py                 8      0.259504  1 C  py         
+    19      0.242608  3 H  s                 20      0.230131  3 H  s          
+     5      0.224565  1 C  pz                 9      0.191347  1 C  pz         
+     3      0.171080  1 C  px                 7      0.154904  1 C  px         
+
+ Vector   13  Occ=2.000000D+00  E=-4.185910D-01
+              MO Center=  4.1D-01, -1.2D+00,  5.8D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.447309  6 Cl py                36      0.436632  6 Cl py         
+    33     -0.228806  6 Cl pz                37     -0.223585  6 Cl pz         
+    28     -0.212754  6 Cl py         
+
+ Vector   14  Occ=2.000000D+00  E=-4.139184D-01
+              MO Center=  5.3D-01, -1.4D+00,  7.9D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.462298  6 Cl px                35      0.443339  6 Cl px         
+    33     -0.342710  6 Cl pz                37     -0.328197  6 Cl pz         
+    27     -0.216805  6 Cl px                29      0.160634  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.125451D-01
+              MO Center=  5.2D-01, -1.4D+00,  7.7D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.375810  6 Cl pz                37      0.360940  6 Cl pz         
+    31      0.325127  6 Cl px                35      0.312163  6 Cl px         
+    32      0.291232  6 Cl py                36      0.277127  6 Cl py         
+    29     -0.176495  6 Cl pz                27     -0.152601  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.183857D-01
+              MO Center=  6.0D-01,  3.2D+00,  1.8D+00, r^2= 4.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.615720  2 F  px                12      0.480909  2 F  px         
+    18     -0.152944  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.183095D-01
+              MO Center=  6.0D-01,  3.2D+00,  1.8D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.467773  2 F  py                18     -0.450033  2 F  pz         
+    13      0.365377  2 F  py                14     -0.351516  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.117629D-01
+              MO Center=  5.8D-01,  3.1D+00,  1.7D+00, r^2= 6.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.435132  2 F  pz                17      0.421713  2 F  py         
+    14      0.337685  2 F  pz                13      0.327374  2 F  py         
+    20     -0.211984  3 H  s                 16      0.202580  2 F  px         
+    12      0.157293  2 F  px                 6      0.152336  1 C  s          
+
+ Vector   19  Occ=0.000000D+00  E= 3.462926D-02
+              MO Center= -1.3D-01,  8.3D-02, -3.2D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.482442  1 C  py                 9     -0.415895  1 C  pz         
+     6     -0.333400  1 C  s                 36      0.288325  6 Cl py         
+     4      0.280838  1 C  py                 7     -0.272463  1 C  px         
+     5     -0.240376  1 C  pz                37     -0.210268  6 Cl pz         
+    32      0.203153  6 Cl py                 3     -0.157361  1 C  px         
+
+ Vector   20  Occ=0.000000D+00  E= 2.334433D-01
+              MO Center= -7.4D-01,  4.2D-01, -7.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.498550  1 C  s                 24     -1.242135  5 H  s          
+    22     -0.948644  4 H  s                  7     -0.373180  1 C  px         
+     9     -0.352495  1 C  pz         
+
+ Vector   21  Occ=0.000000D+00  E= 2.756081D-01
+              MO Center= -1.6D-01,  1.3D+00, -4.4D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.574693  3 H  s                  6     -1.062889  1 C  s          
+     8     -0.780417  1 C  py                 9     -0.469428  1 C  pz         
+     4     -0.244463  1 C  py                 7     -0.197020  1 C  px         
+    22      0.193792  4 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 3.458903D-01
+              MO Center= -2.6D-01,  4.7D-01, -1.1D+00, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.904360  4 H  s                 24     -1.414557  5 H  s          
+     7     -1.313348  1 C  px                 9      0.919858  1 C  pz         
+     6     -0.299065  1 C  s                  3     -0.277752  1 C  px         
+     5      0.187734  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.143683D-01
+              MO Center=  5.8D-01, -1.6D+00,  8.5D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.759130  6 Cl s                 34     -1.642811  6 Cl s          
+    26     -0.413742  6 Cl s                 32     -0.230298  6 Cl py         
+    36      0.201274  6 Cl py                 4     -0.177027  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.027390D-01
+              MO Center=  2.6D-01, -8.9D-01,  3.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.841397  6 Cl pz                37     -0.773728  6 Cl pz         
+    32      0.519956  6 Cl py                36     -0.459522  6 Cl py         
+     9     -0.418020  1 C  pz                 5      0.345265  1 C  pz         
+    31      0.302249  6 Cl px                35     -0.281398  6 Cl px         
+    29     -0.244723  6 Cl pz                 4      0.228515  1 C  py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.178318D-01
+              MO Center=  4.8D-01, -1.2D+00,  6.7D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.051109  6 Cl px                35     -0.969316  6 Cl px         
+    33     -0.492720  6 Cl pz                37      0.460236  6 Cl pz         
+     7     -0.444923  1 C  px                27     -0.304651  6 Cl px         
+     9      0.267003  1 C  pz                22      0.208200  4 H  s          
+    24     -0.194426  5 H  s                 21      0.185416  4 H  s          
+
+ Vector   26  Occ=0.000000D+00  E= 8.716844D-01
+              MO Center=  1.8D-01, -7.8D-01,  2.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -1.050759  6 Cl py                32      1.010077  6 Cl py         
+     9      0.507628  1 C  pz                21      0.386227  4 H  s          
+    23      0.351038  5 H  s                 34     -0.334098  6 Cl s          
+    35      0.296961  6 Cl px                28     -0.286806  6 Cl py         
+    30      0.282850  6 Cl s                 31     -0.277866  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.461181D-01
+              MO Center= -2.6D-02, -3.8D-01, -1.5D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -0.700070  6 Cl pz                33      0.683360  6 Cl pz         
+     9      0.624649  1 C  pz                 5     -0.612194  1 C  pz         
+     8      0.419976  1 C  py                35     -0.414531  6 Cl px         
+    31      0.403618  6 Cl px                 3     -0.401124  1 C  px         
+     7      0.356633  1 C  px                19     -0.284723  3 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.008329D+00
+              MO Center= -2.8D-01,  4.9D-01, -6.5D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.166348  1 C  py                 4     -0.920842  1 C  py         
+     9     -0.430249  1 C  pz                 7      0.420864  1 C  px         
+    34      0.372621  6 Cl s                 19     -0.370374  3 H  s          
+     5      0.338218  1 C  pz                 6      0.299239  1 C  s          
+    21     -0.273502  4 H  s                 35     -0.257946  6 Cl px         
+
+
+ center of mass
+ --------------
+ x =   0.69099377 y =   0.50817429 z =   1.43547881
+
+ moments of inertia (a.u.)
+ ------------------
+        1125.718947037243          -1.477329559623         -65.890396384918
+          -1.477329559623         217.550793162886        -177.210570533864
+         -65.890396384918        -177.210570533864         987.624041652746
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.42   1.99  0.41  1.35  1.16  1.51
+    2 F    9     9.95   1.98  0.41  2.48  1.60  3.48
+    3 H    1     0.72   0.40  0.32
+    4 H    1     0.63   0.45  0.18
+    5 H    1     0.62   0.41  0.21
+    6 Cl  17    17.66   2.00  1.96  5.91  1.08  2.92  0.95  2.85
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -2.247097      0.000000     21.681099
+     1   0 1 0     -3.109245      0.000000     18.050690
+     1   0 0 1     -4.957185      0.000000     45.486353
+
+     2   2 0 0    -20.206824      0.000000     39.127351
+     2   1 1 0     -5.508313      0.000000      9.787058
+     2   1 0 1     -4.949583      0.000000     64.355715
+     2   0 2 0    -58.128611      0.000000    465.725893
+     2   0 1 1    -17.924871      0.000000    104.182602
+     2   0 0 2    -30.884531      0.000000    157.021215
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.593731   0.904568  -1.195122    0.028658  -0.079825  -0.099012
+   2 F       1.136855   6.025573   3.371675    0.005050   0.010106   0.010743
+   3 H      -0.298277   2.776754   0.090762   -0.018371   0.051083   0.016552
+   4 H       0.777971   0.983388  -2.683642    0.011793   0.024721   0.010661
+   5 H      -2.690391   0.706999  -0.670807   -0.039803   0.028305   0.037272
+   6 Cl      1.013088  -2.710236   1.504452    0.012674  -0.034391   0.023784
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   4 energy=       -595.555383
+ string: running bead                     5
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.42038127    0.80225345   -0.77601555     2.000
+     2    1.06429029    6.91631812    3.25802824     1.720
+     3   -0.01243032    2.77244434    0.47322115     1.300
+     4    0.67259819    0.93650779   -2.65804597     1.300
+     5   -2.57260127    0.59166908   -1.47101766     1.300
+     6    1.01275289   -2.71062840    1.50365745     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     20,     0 )       0
+    2 (     32,     0 )       0
+    3 (     15,     0 )       0
+    4 (     16,     0 )       0
+    5 (     17,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      128
+ molecular surface =    120.915 angstrom**2
+ molecular volume  =     73.117 angstrom**3
+ G(cav/disp)       =      1.465 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     238.1s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     238.2s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5099423439  6.58D-01  1.78D-01    238.2
+                 2     -595.5545713443  1.82D-01  7.03D-02    238.3
+                 3     -595.5587963007  1.61D-02  1.05D-02    238.4
+                 4     -595.5588806838  3.94D-03  3.25D-03    238.6
+                 5     -595.5588866289  1.13D-03  9.52D-04    238.8
+                 6     -595.5588871250  3.28D-04  2.80D-04    239.0
+                 7     -595.5588871678  9.60D-05  8.21D-05    239.2
+                 8     -595.5588871733  2.81D-05  2.41D-05    239.4
+                 9     -595.5588871717  8.24D-06  7.08D-06    239.6
+                10     -595.5588871785  2.42D-06  2.08D-06    239.7
+                11     -595.5588871767  7.25D-07  6.30D-07    239.8
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5588871767
+ (electrostatic) solvation energy =       595.5588871767 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.558887176689
+      One-electron energy =   -974.342480350454
+      Two-electron energy =    305.187534918625
+ Nuclear repulsion energy =     67.554038913757
+             COSMO energy =      6.042019341382
+
+        Time for solution =      1.7s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0822
+    2  -25.7624
+    3  -11.3146
+    4  -10.4697
+    5   -7.9330
+    6   -7.9308
+    7   -7.9308
+    8   -1.2032
+    9   -1.0366
+   10   -0.9188
+   11   -0.5739
+   12   -0.5707
+   13   -0.4521
+   14   -0.4352
+   15   -0.4350
+   16   -0.3131
+   17   -0.3130
+   18   -0.3083
+   19    0.0452
+   20    0.2520
+   21    0.2897
+   22    0.2959
+   23    0.7113
+   24    0.7922
+   25    0.7982
+   26    0.8931
+   27    0.9708
+   28    1.0275
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.203180D+00
+              MO Center=  5.6D-01,  3.7D+00,  1.7D+00, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.841417  2 F  s                 10     -0.254320  2 F  s          
+    11      0.225640  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.036646D+00
+              MO Center=  4.5D-01, -1.2D+00,  6.6D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.556087  6 Cl s                 34      0.493183  6 Cl s          
+    26     -0.445875  6 Cl s                  6      0.189084  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.187623D-01
+              MO Center= -1.8D-01,  3.5D-01, -4.5D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.619723  1 C  s                  2      0.203895  1 C  s          
+     1     -0.198716  1 C  s                 34     -0.195412  6 Cl s          
+    30     -0.179703  6 Cl s                 26      0.150118  6 Cl s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.739457D-01
+              MO Center= -2.2D-01,  6.8D-01, -2.4D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.277562  1 C  pz                 9      0.246299  1 C  pz         
+    19      0.230409  3 H  s                  4      0.219832  1 C  py         
+    20      0.212867  3 H  s                  8      0.198199  1 C  py         
+
+ Vector   12  Occ=2.000000D+00  E=-5.706820D-01
+              MO Center= -3.0D-01,  3.8D-01, -6.6D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.345171  1 C  px                 7      0.292611  1 C  px         
+    21      0.226958  4 H  s                 22      0.198246  4 H  s          
+     5     -0.192068  1 C  pz                23     -0.191609  5 H  s          
+    24     -0.177882  5 H  s                  9     -0.159253  1 C  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-4.521307D-01
+              MO Center=  3.6D-01, -9.9D-01,  5.2D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.356031  6 Cl py                36      0.322495  6 Cl py         
+    33     -0.282230  6 Cl pz                37     -0.256474  6 Cl pz         
+     8     -0.196031  1 C  py                31     -0.171518  6 Cl px         
+    28     -0.169453  6 Cl py                 4     -0.162630  1 C  py         
+    35     -0.156438  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-4.351939D-01
+              MO Center=  5.1D-01, -1.4D+00,  7.6D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.512678  6 Cl px                35      0.469824  6 Cl px         
+    32      0.282641  6 Cl py                36      0.258498  6 Cl py         
+    27     -0.238072  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-4.350049D-01
+              MO Center=  5.2D-01, -1.4D+00,  7.6D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.484857  6 Cl pz                37      0.444158  6 Cl pz         
+    32      0.263192  6 Cl py                36      0.240760  6 Cl py         
+    29     -0.225045  6 Cl pz                31     -0.205550  6 Cl px         
+    35     -0.188087  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.131029D-01
+              MO Center=  5.6D-01,  3.7D+00,  1.7D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.535760  2 F  pz                14      0.416789  2 F  pz         
+    17     -0.274366  2 F  py                16     -0.245791  2 F  px         
+    13     -0.213659  2 F  py                12     -0.191304  2 F  px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.130408D-01
+              MO Center=  5.6D-01,  3.7D+00,  1.7D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.578958  2 F  px                12      0.450610  2 F  px         
+    17     -0.265994  2 F  py                13     -0.206816  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.083339D-01
+              MO Center=  5.5D-01,  3.6D+00,  1.7D+00, r^2= 6.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.521007  2 F  py                13      0.403126  2 F  py         
+    18      0.341476  2 F  pz                14      0.264093  2 F  pz         
+    20     -0.171909  3 H  s                 16      0.163359  2 F  px         
+
+ Vector   19  Occ=0.000000D+00  E= 4.517579D-02
+              MO Center=  9.0D-03, -1.7D-01, -1.6D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.605044  1 C  s                  8     -0.503233  1 C  py         
+    36     -0.386045  6 Cl py                 9      0.320603  1 C  pz         
+     4     -0.284377  1 C  py                32     -0.250969  6 Cl py         
+    37      0.251296  6 Cl pz                 5      0.187198  1 C  pz         
+     7      0.172616  1 C  px                33      0.163509  6 Cl pz         
+
+ Vector   20  Occ=0.000000D+00  E= 2.520009D-01
+              MO Center= -4.4D-01,  9.0D-01, -3.3D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.553581  1 C  s                 20     -1.091127  3 H  s          
+    24     -0.970311  5 H  s                  8      0.588556  1 C  py         
+    22     -0.551275  4 H  s                  7     -0.312379  1 C  px         
+     4      0.188607  1 C  py         
+
+ Vector   21  Occ=0.000000D+00  E= 2.896648D-01
+              MO Center= -7.1D-01,  6.1D-01, -5.2D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.349606  5 H  s                  7      1.026748  1 C  px         
+    20     -0.830924  3 H  s                 22     -0.547812  4 H  s          
+     8      0.499267  1 C  py                 3      0.287820  1 C  px         
+     9      0.214537  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 2.958693D-01
+              MO Center=  2.0D-01,  6.2D-01, -1.0D+00, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.613072  4 H  s                  9      1.063851  1 C  pz         
+    20     -0.693223  3 H  s                  6     -0.687062  1 C  s          
+     7     -0.345116  1 C  px                 8      0.296166  1 C  py         
+     5      0.284831  1 C  pz                24      0.155724  5 H  s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.113489D-01
+              MO Center=  6.4D-01, -1.7D+00,  9.6D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.726941  6 Cl s                 34     -1.638813  6 Cl s          
+    26     -0.399722  6 Cl s                 32     -0.332924  6 Cl py         
+    36      0.273944  6 Cl py                33      0.212775  6 Cl pz         
+    37     -0.175619  6 Cl pz         
+
+ Vector   24  Occ=0.000000D+00  E= 7.922478D-01
+              MO Center=  3.8D-01, -1.1D+00,  5.6D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.933249  6 Cl px                35     -0.859119  6 Cl px         
+    33     -0.592311  6 Cl pz                37      0.545064  6 Cl pz         
+     7     -0.289781  1 C  px                 3      0.284272  1 C  px         
+    27     -0.270262  6 Cl px                21      0.238222  4 H  s          
+     9      0.204254  1 C  pz                 5     -0.181481  1 C  pz         
+
+ Vector   25  Occ=0.000000D+00  E= 7.982119D-01
+              MO Center=  4.4D-01, -1.2D+00,  6.5D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.777294  6 Cl pz                37     -0.726505  6 Cl pz         
+    32      0.692964  6 Cl py                36     -0.640789  6 Cl py         
+    31      0.493014  6 Cl px                35     -0.461522  6 Cl px         
+    29     -0.224510  6 Cl pz                 9     -0.205726  1 C  pz         
+    28     -0.200285  6 Cl py                 5      0.186413  1 C  pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.930844D-01
+              MO Center=  3.4D-01, -9.3D-01,  4.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.098361  6 Cl py                32     -0.898412  6 Cl py         
+    34      0.897715  6 Cl s                 30     -0.736290  6 Cl s          
+    37     -0.693596  6 Cl pz                33      0.567226  6 Cl pz         
+     8      0.552964  1 C  py                35     -0.449697  6 Cl px         
+     9     -0.422511  1 C  pz                31      0.367931  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.708180D-01
+              MO Center= -1.3D-01,  5.5D-02, -1.8D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.005295  1 C  px                 9     -0.791817  1 C  pz         
+     3     -0.638529  1 C  px                35     -0.543334  6 Cl px         
+     5      0.500551  1 C  pz                21     -0.453374  4 H  s          
+    31      0.445341  6 Cl px                37      0.387603  6 Cl pz         
+    33     -0.323978  6 Cl pz                23      0.314919  5 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.027521D+00
+              MO Center= -4.8D-02,  9.0D-03, -3.3D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.955938  1 C  pz                 8      0.942674  1 C  py         
+     7      0.721841  1 C  px                 4     -0.635517  1 C  py         
+     5     -0.565256  1 C  pz                 3     -0.433606  1 C  px         
+    36     -0.352271  6 Cl py                37     -0.349945  6 Cl pz         
+    20     -0.343427  3 H  s                 19     -0.332598  3 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.70535051 y =   0.73303673 z =   1.47094931
+
+ moments of inertia (a.u.)
+ ------------------
+        1293.571989977032          -3.197802402636         -53.469081317675
+          -3.197802402636         180.514808358811        -201.649219957275
+         -53.469081317675        -201.649219957275        1177.674720028496
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.45   1.99  0.37  1.33  1.20  1.57
+    2 F    9     9.97   1.98  0.41  2.48  1.61  3.49
+    3 H    1     0.71   0.37  0.34
+    4 H    1     0.70   0.43  0.27
+    5 H    1     0.70   0.40  0.30
+    6 Cl  17    17.47   2.00  1.96  5.90  1.10  2.91  0.92  2.67
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -1.836981      0.000000     22.360691
+     1   0 1 0     -4.743716      0.000000     25.280322
+     1   0 0 1     -4.524651      0.000000     46.572495
+
+     2   2 0 0    -20.719030      0.000000     35.761930
+     2   1 1 0     -6.155552      0.000000     16.630176
+     2   1 0 1     -3.489282      0.000000     61.043556
+     2   0 2 0    -68.428113      0.000000    568.201945
+     2   0 1 1    -20.602228      0.000000    127.729452
+     2   0 0 2    -29.878351      0.000000    147.035730
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.420381   0.802253  -0.776016    0.018962  -0.065969   0.027391
+   2 F       1.064290   6.916318   3.258028    0.001310   0.008885   0.006160
+   3 H      -0.012430   2.772444   0.473221    0.010908   0.072821   0.023417
+   4 H       0.672598   0.936508  -2.658046    0.005182   0.019972  -0.047877
+   5 H      -2.572601   0.591669  -1.471018   -0.056711   0.010778  -0.040354
+   6 Cl      1.012753  -2.710628   1.503657    0.020348  -0.046487   0.031264
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   5 energy=       -595.558887
+ string: running bead                     6
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.58442225    0.80279880   -1.08142811     2.000
+     2    1.59178526    7.96533709    3.88106786     1.720
+     3    0.22460125    3.19208643    0.59420571     1.300
+     4    0.67325550    0.93633055   -2.65723831     1.300
+     5   -3.03170335   -0.17085871   -1.95375357     1.300
+     6    1.46608916   -3.74001998    1.47309551     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     25,     0 )       0
+    2 (     32,     0 )       0
+    3 (     20,     0 )       0
+    4 (     14,     0 )       0
+    5 (     21,     0 )       0
+    6 (     30,     0 )       0
+ number of -cosmo- surface points =      142
+ molecular surface =    136.539 angstrom**2
+ molecular volume  =     81.991 angstrom**3
+ G(cav/disp)       =      1.543 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     240.0s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     240.0s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.3109673534  9.96D-01  2.88D-01    240.1
+                 2     -595.3890504733  3.08D-01  1.10D-01    240.1
+                 3     -595.4002321004  1.05D-01  6.09D-02    240.2
+                 4     -595.4035659745  1.90D-02  1.55D-02    240.3
+                 5     -595.4037478382  4.22D-03  3.46D-03    240.5
+                 6     -595.4037574933  9.69D-04  7.62D-04    240.7
+                 7     -595.4037580021  2.26D-04  1.70D-04    241.0
+                 8     -595.4037580290  5.38D-05  3.83D-05    241.2
+                 9     -595.4037580307  1.33D-05  8.72D-06    241.4
+                10     -595.4037580297  3.40D-06  2.00D-06    241.6
+                11     -595.4037580272  9.29D-07  5.59D-07    241.8
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.4037580272
+ (electrostatic) solvation energy =       595.4037580272 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.403758027200
+      One-electron energy =   -951.316697848804
+      Two-electron energy =    294.236657769789
+ Nuclear repulsion energy =     55.734603179597
+             COSMO energy =      5.941678872218
+
+        Time for solution =      1.8s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0119
+    2  -25.7483
+    3  -11.3862
+    4  -10.4001
+    5   -7.8632
+    6   -7.8625
+    7   -7.8625
+    8   -1.1949
+    9   -0.9724
+   10   -0.9288
+   11   -0.5841
+   12   -0.5306
+   13   -0.3897
+   14   -0.3891
+   15   -0.3870
+   16   -0.3039
+   17   -0.3039
+   18   -0.3028
+   19   -0.0106
+   20    0.0917
+   21    0.1892
+   22    0.3033
+   23    0.7112
+   24    0.8153
+   25    0.8424
+   26    0.8506
+   27    0.9133
+   28    1.0058
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.194878D+00
+              MO Center=  8.4D-01,  4.2D+00,  2.1D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843085  2 F  s                 10     -0.254361  2 F  s          
+    11      0.224528  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.724435D-01
+              MO Center=  7.1D-01, -1.8D+00,  6.8D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.546986  6 Cl s                 34      0.534764  6 Cl s          
+    26     -0.452046  6 Cl s                  6      0.152377  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.288084D-01
+              MO Center= -9.8D-02,  3.2D-01, -7.5D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.604881  1 C  s                  2      0.227090  1 C  s          
+     1     -0.202009  1 C  s                 21      0.200780  4 H  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.840648D-01
+              MO Center= -5.7D-01,  3.3D-01, -7.0D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.340825  1 C  px                 7      0.291276  1 C  px         
+     6     -0.237927  1 C  s                 21      0.220397  4 H  s          
+     5     -0.214933  1 C  pz                24     -0.195257  5 H  s          
+    23     -0.170212  5 H  s                 22      0.165115  4 H  s          
+     9     -0.153678  1 C  pz         
+
+ Vector   12  Occ=2.000000D+00  E=-5.305704D-01
+              MO Center= -2.7D-01,  7.7D-01, -3.3D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.273053  1 C  pz                 5      0.270838  1 C  pz         
+    20      0.252089  3 H  s                  8      0.248031  1 C  py         
+     4      0.219342  1 C  py                19      0.194542  3 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-3.896503D-01
+              MO Center=  7.7D-01, -2.0D+00,  7.8D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.396376  6 Cl px                35      0.398117  6 Cl px         
+    37     -0.392962  6 Cl pz                33     -0.388330  6 Cl pz         
+    27     -0.187623  6 Cl px                29      0.184237  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-3.890962D-01
+              MO Center=  7.7D-01, -2.0D+00,  7.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.393275  6 Cl pz                33      0.389672  6 Cl pz         
+    35      0.322832  6 Cl px                31      0.319841  6 Cl px         
+    32      0.255087  6 Cl py                36      0.254128  6 Cl py         
+    29     -0.184742  6 Cl pz                27     -0.151636  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.869633D-01
+              MO Center=  7.0D-01, -1.8D+00,  6.9D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.482704  6 Cl py                32      0.468179  6 Cl py         
+    35     -0.242249  6 Cl px                31     -0.235943  6 Cl px         
+    28     -0.223485  6 Cl py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.039371D-01
+              MO Center=  8.4D-01,  4.2D+00,  2.1D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.619211  2 F  px                12      0.478903  2 F  px         
+    17     -0.199734  2 F  py                13     -0.154486  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.039336D-01
+              MO Center=  8.4D-01,  4.2D+00,  2.1D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.545777  2 F  pz                14      0.422102  2 F  pz         
+    17     -0.327504  2 F  py                13     -0.253313  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.027912D-01
+              MO Center=  8.4D-01,  4.2D+00,  2.0D+00, r^2= 4.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.526297  2 F  py                13      0.406237  2 F  py         
+    18      0.353696  2 F  pz                14      0.272984  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-1.060000D-02
+              MO Center= -2.2D-01,  2.4D-01, -3.4D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.430208  1 C  s                  8     -0.417837  1 C  py         
+     9      0.333425  1 C  pz                 4     -0.273071  1 C  py         
+    20     -0.272546  3 H  s                  5      0.228378  1 C  pz         
+    24     -0.228217  5 H  s                  7      0.185603  1 C  px         
+    36     -0.162720  6 Cl py         
+
+ Vector   20  Occ=0.000000D+00  E= 9.172361D-02
+              MO Center= -4.1D-01,  9.3D-01, -2.6D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.758338  3 H  s                  6     -0.684628  1 C  s          
+    24      0.530357  5 H  s                  8     -0.438892  1 C  py         
+     7      0.281574  1 C  px                 4     -0.233470  1 C  py         
+    19      0.180816  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 1.891753D-01
+              MO Center= -8.9D-01,  4.1D-01, -6.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.026322  5 H  s                 20     -0.641589  3 H  s          
+     7      0.585699  1 C  px                 8      0.471750  1 C  py         
+     9      0.441282  1 C  pz                 6     -0.312033  1 C  s          
+     3      0.254459  1 C  px                 4      0.210178  1 C  py         
+     5      0.184822  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 3.033408D-01
+              MO Center=  3.6D-01,  4.9D-01, -1.4D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      2.021069  4 H  s                  6     -1.288962  1 C  s          
+     9      0.841329  1 C  pz                 7     -0.738754  1 C  px         
+     5      0.201953  1 C  pz                 3     -0.189811  1 C  px         
+
+ Vector   23  Occ=0.000000D+00  E= 7.111509D-01
+              MO Center=  7.2D-01, -1.8D+00,  6.7D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.757236  6 Cl s                 34     -1.615743  6 Cl s          
+    26     -0.420234  6 Cl s                  4     -0.246586  1 C  py         
+     5      0.150351  1 C  pz         
+
+ Vector   24  Occ=0.000000D+00  E= 8.153332D-01
+              MO Center=  3.4D-01, -1.1D+00,  3.0D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.767419  6 Cl pz                37     -0.696953  6 Cl pz         
+     9     -0.616112  1 C  pz                31     -0.596799  6 Cl px         
+    35      0.540717  6 Cl px                 7      0.518294  1 C  px         
+    21     -0.386762  4 H  s                  5      0.366713  1 C  pz         
+     3     -0.318877  1 C  px                 6      0.250722  1 C  s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.424078D-01
+              MO Center=  7.3D-01, -1.9D+00,  7.2D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.811094  6 Cl px                35     -0.755175  6 Cl px         
+    32      0.635325  6 Cl py                33      0.635376  6 Cl pz         
+    36     -0.593486  6 Cl py                37     -0.591052  6 Cl pz         
+    27     -0.235078  6 Cl px                28     -0.183973  6 Cl py         
+    29     -0.184189  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.505907D-01
+              MO Center=  6.1D-01, -1.6D+00,  5.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.927895  6 Cl py                36     -0.830361  6 Cl py         
+    31     -0.455997  6 Cl px                35      0.410267  6 Cl px         
+     4     -0.363188  1 C  py                33     -0.328117  6 Cl pz         
+    37      0.285321  6 Cl pz                 5      0.282791  1 C  pz         
+    28     -0.271460  6 Cl py                34      0.234901  6 Cl s          
+
+ Vector   27  Occ=0.000000D+00  E= 9.133119D-01
+              MO Center=  4.0D-02, -4.8D-01,  4.8D-03, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.933260  1 C  pz                 7     -0.689202  1 C  px         
+    33      0.580721  6 Cl pz                 5     -0.568670  1 C  pz         
+    37     -0.567669  6 Cl pz                35      0.501962  6 Cl px         
+    31     -0.498644  6 Cl px                21      0.472535  4 H  s          
+     3      0.363394  1 C  px                 6     -0.305065  1 C  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.005837D+00
+              MO Center= -3.5D-01,  5.8D-01, -3.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20     -0.944272  3 H  s                  7      0.906213  1 C  px         
+    24      0.888907  5 H  s                  8      0.868062  1 C  py         
+     9      0.609701  1 C  pz                 3     -0.593302  1 C  px         
+     4     -0.585563  1 C  py                19      0.477549  3 H  s          
+     5     -0.433567  1 C  pz                23     -0.365340  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   1.04862232 y =   0.49523431 z =   1.56863377
+
+ moments of inertia (a.u.)
+ ------------------
+        1914.158026646154          -9.563447052430         -91.292711198769
+          -9.563447052430         278.950230202139        -330.386816188944
+         -91.292711198769        -330.386816188944        1757.821837219652
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.24   1.99  0.41  1.16  1.25  1.43
+    2 F    9     9.99   1.98  0.41  2.48  1.61  3.51
+    3 H    1     0.63   0.23  0.39
+    4 H    1     0.65   0.48  0.17
+    5 H    1     0.63   0.27  0.35
+    6 Cl  17    17.86   2.00  1.96  5.91  1.06  2.92  0.98  3.03
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -3.393097      0.000000     33.609203
+     1   0 1 0     -3.641185      0.000000     16.882045
+     1   0 0 1     -6.213413      0.000000     49.466880
+
+     2   2 0 0    -22.345059      0.000000     71.088359
+     2   1 1 0     -7.355072      0.000000     19.947797
+     2   1 0 1     -6.162172      0.000000    100.374883
+     2   0 2 0    -91.714752      0.000000    823.773334
+     2   0 1 1    -26.180948      0.000000    179.099714
+     2   0 0 2    -34.610792      0.000000    190.702436
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.584422   0.802799  -1.081428    0.058059  -0.063094  -0.008167
+   2 F       1.591785   7.965337   3.881068    0.000852   0.002786   0.001899
+   3 H       0.224601   3.192086   0.594206    0.032864   0.086961   0.040019
+   4 H       0.673256   0.936331  -2.657238   -0.011603   0.019007   0.001540
+   5 H      -3.031703  -0.170859  -1.953754   -0.087742  -0.028342  -0.047332
+   6 Cl      1.466089  -3.740020   1.473096    0.007570  -0.017318   0.012042
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   6 energy=       -595.403758
+ string: running bead                     7
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.53929828    0.67394275   -1.15050579     2.000
+     2    1.96665427    9.31486210    4.77041698     1.720
+     3    0.38692163    3.58464723    0.95118299     1.300
+     4    0.67252828    0.93532119   -2.65812645     1.300
+     5   -3.39947070   -0.13866614   -2.51276254     1.300
+     6    2.05130047   -4.80781525    2.09903891     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     25,     0 )       0
+    2 (     32,     0 )       0
+    3 (     23,     0 )       0
+    4 (     14,     0 )       0
+    5 (     21,     0 )       0
+    6 (     31,     0 )       0
+ number of -cosmo- surface points =      146
+ molecular surface =    149.731 angstrom**2
+ molecular volume  =     89.655 angstrom**3
+ G(cav/disp)       =      1.609 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     242.0s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     242.0s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.2142301710  7.09D-01  2.25D-01    242.0
+                 2     -595.2569454815  2.12D-01  7.30D-02    242.1
+                 3     -595.2616386756  2.46D-02  1.14D-02    242.2
+                 4     -595.2618737395  4.92D-03  3.07D-03    242.4
+                 5     -595.2618842154  1.93D-03  1.43D-03    242.6
+                 6     -595.2618860661  8.60D-04  6.43D-04    242.9
+                 7     -595.2618864418  3.91D-04  2.91D-04    243.1
+                 8     -595.2618865205  1.79D-04  1.33D-04    243.4
+                 9     -595.2618865370  8.17D-05  6.04D-05    243.6
+                10     -595.2618865403  3.73D-05  2.76D-05    243.9
+                11     -595.2618865351  1.71D-05  1.26D-05    244.1
+                12     -595.2618865474  7.80D-06  5.78D-06    244.3
+                13     -595.2618865270  3.56D-06  2.64D-06    244.5
+                14     -595.2618865462  1.63D-06  1.23D-06    244.6
+                15     -595.2618865428  7.47D-07  5.73D-07    244.7
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.2618865428
+ (electrostatic) solvation energy =       595.2618865428 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.261886542772
+      One-electron energy =   -933.592619735203
+      Two-electron energy =    285.707298456195
+ Nuclear repulsion energy =     46.594532120338
+             COSMO energy =      6.028902615898
+
+        Time for solution =      2.8s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9833
+    2  -25.7449
+    3  -11.3842
+    4  -10.3725
+    5   -7.8355
+    6   -7.8354
+    7   -7.8354
+    8   -1.1929
+    9   -0.9498
+   10   -0.9257
+   11   -0.5504
+   12   -0.4609
+   13   -0.3715
+   14   -0.3713
+   15   -0.3701
+   16   -0.3018
+   17   -0.3018
+   18   -0.3017
+   19   -0.0556
+   20    0.0432
+   21    0.1071
+   22    0.3155
+   23    0.7181
+   24    0.8247
+   25    0.8444
+   26    0.8623
+   27    0.8844
+   28    0.9934
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.192879D+00
+              MO Center=  1.0D+00,  4.9D+00,  2.5D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843384  2 F  s                 10     -0.254354  2 F  s          
+    11      0.224260  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.497690D-01
+              MO Center=  1.1D+00, -2.5D+00,  1.1D+00, r^2= 9.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.560945  6 Cl s                 30      0.553634  6 Cl s          
+    26     -0.463476  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.257184D-01
+              MO Center= -5.2D-02,  3.9D-01, -9.2D-01, r^2= 9.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.594346  1 C  s                  2      0.237806  1 C  s          
+    21      0.235886  4 H  s                  1     -0.204140  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.503601D-01
+              MO Center= -5.7D-01,  3.5D-01, -6.3D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.384799  1 C  s                  3     -0.307177  1 C  px         
+     7     -0.262878  1 C  px                 5      0.258327  1 C  pz         
+    21     -0.216742  4 H  s                  9      0.193773  1 C  pz         
+    24      0.190764  5 H  s                 22     -0.171694  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-4.608890D-01
+              MO Center= -3.9D-01,  6.7D-01, -4.3D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.293472  1 C  pz                20      0.272101  3 H  s          
+     5      0.251356  1 C  pz                 8      0.224768  1 C  py         
+    24     -0.219854  5 H  s                  7      0.207723  1 C  px         
+     4      0.175762  1 C  py                19      0.158639  3 H  s          
+     3      0.157465  1 C  px         
+
+ Vector   13  Occ=2.000000D+00  E=-3.715343D-01
+              MO Center=  1.1D+00, -2.5D+00,  1.1D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.444523  6 Cl pz                33      0.423853  6 Cl pz         
+    35     -0.372817  6 Cl px                31     -0.356422  6 Cl px         
+    29     -0.202565  6 Cl pz                27      0.170236  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-3.713433D-01
+              MO Center=  1.1D+00, -2.5D+00,  1.1D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.349832  6 Cl px                36      0.341817  6 Cl py         
+    31      0.334269  6 Cl px                32      0.326746  6 Cl py         
+    37      0.312334  6 Cl pz                33      0.298426  6 Cl pz         
+    27     -0.159677  6 Cl px                28     -0.156068  6 Cl py         
+
+ Vector   15  Occ=2.000000D+00  E=-3.701398D-01
+              MO Center=  1.1D+00, -2.5D+00,  1.1D+00, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.466644  6 Cl py                32      0.442362  6 Cl py         
+    35     -0.274189  6 Cl px                31     -0.260595  6 Cl px         
+    28     -0.211713  6 Cl py                37     -0.204126  6 Cl pz         
+    33     -0.192424  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.017753D-01
+              MO Center=  1.0D+00,  4.9D+00,  2.5D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.407544  2 F  px                18      0.373090  2 F  pz         
+    17     -0.346619  2 F  py                12      0.314708  2 F  px         
+    14      0.288101  2 F  pz                13     -0.267664  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.017749D-01
+              MO Center=  1.0D+00,  4.9D+00,  2.5D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.490533  2 F  px                18     -0.406866  2 F  pz         
+    12      0.378793  2 F  px                14     -0.314186  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.016800D-01
+              MO Center=  1.0D+00,  4.9D+00,  2.5D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.534762  2 F  py                13      0.412884  2 F  py         
+    18      0.347384  2 F  pz                14      0.268209  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-5.555773D-02
+              MO Center= -3.4D-01,  7.5D-01, -2.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.498883  3 H  s                  6     -0.449197  1 C  s          
+    24      0.354727  5 H  s                  8      0.256921  1 C  py         
+     9     -0.243353  1 C  pz                 5     -0.195975  1 C  pz         
+    19      0.193140  3 H  s                  4      0.171870  1 C  py         
+
+ Vector   20  Occ=0.000000D+00  E= 4.316073D-02
+              MO Center= -2.2D-01,  7.4D-01, -3.4D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.595209  1 C  py                20     -0.512897  3 H  s          
+     4      0.354627  1 C  py                 7     -0.249854  1 C  px         
+     6      0.226563  1 C  s                 24     -0.210000  5 H  s          
+    19     -0.156337  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 1.071089D-01
+              MO Center= -1.0D+00,  3.1D-01, -8.6D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.824307  5 H  s                  7      0.504157  1 C  px         
+    20     -0.377487  3 H  s                  9      0.372929  1 C  pz         
+     3      0.285486  1 C  px                 6     -0.252076  1 C  s          
+     8      0.230537  1 C  py                 5      0.200312  1 C  pz         
+    23      0.191529  5 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 3.154634D-01
+              MO Center=  4.0D-01,  5.0D-01, -1.5D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      2.145183  4 H  s                  6     -1.432478  1 C  s          
+     9      0.869029  1 C  pz                 7     -0.716125  1 C  px         
+     5      0.198800  1 C  pz                 3     -0.182897  1 C  px         
+     8     -0.166699  1 C  py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.180964D-01
+              MO Center=  9.5D-01, -2.2D+00,  9.3D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.771274  6 Cl s                 34     -1.629642  6 Cl s          
+    26     -0.424009  6 Cl s                  4     -0.234270  1 C  py         
+     5      0.153527  1 C  pz         
+
+ Vector   24  Occ=0.000000D+00  E= 8.247211D-01
+              MO Center=  8.2D-01, -2.0D+00,  7.8D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.813435  6 Cl py                36     -0.730192  6 Cl py         
+    30     -0.443914  6 Cl s                 33     -0.441607  6 Cl pz         
+     4     -0.428506  1 C  py                34      0.421086  6 Cl s          
+    31     -0.415077  6 Cl px                37      0.395962  6 Cl pz         
+    35      0.372912  6 Cl px                 8      0.320803  1 C  py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.444303D-01
+              MO Center=  4.0D-01, -1.1D+00,  2.9D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     -0.721763  1 C  pz                 7      0.672391  1 C  px         
+    33      0.665418  6 Cl pz                37     -0.611937  6 Cl pz         
+    31     -0.581964  6 Cl px                35      0.534606  6 Cl px         
+    21     -0.443481  4 H  s                  3     -0.396397  1 C  px         
+     5      0.377298  1 C  pz                 6      0.370252  1 C  s          
+
+ Vector   26  Occ=0.000000D+00  E= 8.623197D-01
+              MO Center=  1.1D+00, -2.5D+00,  1.1D+00, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.739036  6 Cl py                31      0.719941  6 Cl px         
+    36     -0.686958  6 Cl py                33      0.681413  6 Cl pz         
+    35     -0.669134  6 Cl px                37     -0.633323  6 Cl pz         
+    28     -0.214421  6 Cl py                27     -0.208889  6 Cl px         
+    29     -0.197710  6 Cl pz         
+
+ Vector   27  Occ=0.000000D+00  E= 8.844419D-01
+              MO Center=  3.9D-01, -1.1D+00,  3.0D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.763576  1 C  pz                 7     -0.674311  1 C  px         
+    31     -0.671986  6 Cl px                35      0.633550  6 Cl px         
+    33      0.572229  6 Cl pz                37     -0.538251  6 Cl pz         
+    21      0.450628  4 H  s                  5     -0.400769  1 C  pz         
+     3      0.373367  1 C  px                 6     -0.371242  1 C  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.933753D-01
+              MO Center= -4.4D-01,  3.3D-01, -6.2D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.795109  5 H  s                  8      0.785881  1 C  py         
+     7      0.744290  1 C  px                 4     -0.657442  1 C  py         
+     9      0.646524  1 C  pz                20     -0.563302  3 H  s          
+     5     -0.539145  1 C  pz                 3     -0.523308  1 C  px         
+    23     -0.418931  5 H  s                 19      0.230265  3 H  s          
+
+
+ center of mass
+ --------------
+ x =   1.45331118 y =   0.30941268 z =   2.11582749
+
+ moments of inertia (a.u.)
+ ------------------
+        2777.275742362041          29.716395853303        -131.286232292319
+          29.716395853303         398.494497125589        -438.121924716510
+        -131.286232292319        -438.121924716510        2560.083617240967
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.19   1.99  0.43  1.10  1.31  1.36
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.55   0.16  0.39
+    4 H    1     0.66   0.50  0.16
+    5 H    1     0.63   0.21  0.42
+    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.93  1.00  3.15
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -4.592482      0.000000     46.996186
+     1   0 1 0     -3.006470      0.000000     10.525858
+     1   0 0 1     -8.054441      0.000000     67.494674
+
+     2   2 0 0    -25.113906      0.000000    120.246192
+     2   1 1 0     -7.766351      0.000000     -2.479970
+     2   1 0 1    -10.516892      0.000000    168.478986
+     2   0 2 0   -123.867979      0.000000   1190.325332
+     2   0 1 1    -33.675319      0.000000    224.981174
+     2   0 0 2    -43.756568      0.000000    301.939640
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.539298   0.673943  -1.150506    0.094367  -0.070486  -0.017993
+   2 F       1.966654   9.314862   4.770417    0.000077   0.000250   0.000194
+   3 H       0.386922   3.584647   0.951183    0.021074   0.071823   0.034363
+   4 H       0.672528   0.935321  -2.658126   -0.035974   0.014648   0.029873
+   5 H      -3.399471  -0.138666  -2.512763   -0.081499  -0.011716  -0.049606
+   6 Cl      2.051300  -4.807815   2.099039    0.001954  -0.004519   0.003169
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   7 energy=       -595.261887
+ string: running bead                     8
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.53646921    0.65643523   -1.15195297     2.000
+     2    2.43917092   10.60917021    5.67812277     1.720
+     3    0.53729767    4.00376121    1.24857273     1.300
+     4    0.61389402    0.97690035   -2.77119903     1.300
+     5   -3.77363368   -0.24886542   -3.09184420     1.300
+     6    2.56664911   -5.82161431    2.88974257     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     25,     0 )       0
+    4 (     14,     0 )       0
+    5 (     23,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      152
+ molecular surface =    162.666 angstrom**2
+ molecular volume  =     97.424 angstrom**3
+ G(cav/disp)       =      1.673 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     244.9s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     244.9s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.1453624058  3.82D-01  1.56D-01    245.0
+                 2     -595.1620365773  1.37D-01  4.12D-02    245.1
+                 3     -595.1643933222  1.23D-02  6.32D-03    245.2
+                 4     -595.1644745496  5.08D-03  4.38D-03    245.4
+                 5     -595.1645037791  1.83D-03  8.19D-04    245.6
+                 6     -595.1645049712  4.52D-04  2.98D-04    245.9
+                 7     -595.1645050544  1.92D-04  1.38D-04    246.3
+                 8     -595.1645050910  6.95D-05  5.27D-05    246.6
+                 9     -595.1645050978  2.96D-05  1.82D-05    246.9
+                10     -595.1645050959  1.39D-05  1.07D-05    247.1
+                11     -595.1645050923  4.90D-06  4.01D-06    247.3
+                12     -595.1645050842  2.07D-06  1.18D-06    247.5
+                13     -595.1645050994  9.45D-07  4.97D-07    247.7
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.1645050994
+ (electrostatic) solvation energy =       595.1645050994 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.164505099410
+      One-electron energy =   -920.729135181990
+      Two-electron energy =    279.463634729432
+ Nuclear repulsion energy =     39.966018759825
+             COSMO energy =      6.134976593322
+
+        Time for solution =      2.8s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9779
+    2  -25.7446
+    3  -11.3634
+    4  -10.3674
+    5   -7.8304
+    6   -7.8303
+    7   -7.8303
+    8   -1.1926
+    9   -0.9461
+   10   -0.8987
+   11   -0.5121
+   12   -0.3978
+   13   -0.3682
+   14   -0.3682
+   15   -0.3682
+   16   -0.3015
+   17   -0.3015
+   18   -0.3015
+   19   -0.0886
+   20    0.0390
+   21    0.0538
+   22    0.3079
+   23    0.7292
+   24    0.8541
+   25    0.8662
+   26    0.8669
+   27    0.8936
+   28    0.9561
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.192650D+00
+              MO Center=  1.3D+00,  5.6D+00,  3.0D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224241  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.461431D-01
+              MO Center=  1.4D+00, -3.1D+00,  1.5D+00, r^2= 8.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.565154  6 Cl s                 30      0.554698  6 Cl s          
+    26     -0.465345  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.986969D-01
+              MO Center= -4.9D-02,  4.2D-01, -9.6D-01, r^2= 8.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.591183  1 C  s                  2      0.240246  1 C  s          
+    21      0.236816  4 H  s                  1     -0.203956  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.121439D-01
+              MO Center= -4.4D-01,  3.9D-01, -5.3D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.473008  1 C  s                  5      0.316485  1 C  pz         
+     9      0.258745  1 C  pz                 3     -0.252423  1 C  px         
+     7     -0.216801  1 C  px                21     -0.217215  4 H  s          
+    22     -0.198369  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-3.977563D-01
+              MO Center= -6.4D-01,  5.5D-01, -6.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.330684  5 H  s                 20     -0.265433  3 H  s          
+     7     -0.261704  1 C  px                 9     -0.262670  1 C  pz         
+     8     -0.211789  1 C  py                 5     -0.197053  1 C  pz         
+     3     -0.193425  1 C  px                23      0.165179  5 H  s          
+     4     -0.153471  1 C  py         
+
+ Vector   13  Occ=2.000000D+00  E=-3.682378D-01
+              MO Center=  1.4D+00, -3.1D+00,  1.5D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.534630  6 Cl px                31      0.506929  6 Cl px         
+    27     -0.242564  6 Cl px                36     -0.201427  6 Cl py         
+    32     -0.190574  6 Cl py         
+
+ Vector   14  Occ=2.000000D+00  E=-3.682152D-01
+              MO Center=  1.4D+00, -3.1D+00,  1.5D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.566945  6 Cl pz                33      0.537740  6 Cl pz         
+    29     -0.257289  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-3.681981D-01
+              MO Center=  1.4D+00, -3.1D+00,  1.5D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.535776  6 Cl py                32      0.507898  6 Cl py         
+    28     -0.243041  6 Cl py                35      0.216893  6 Cl px         
+    31      0.206012  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.015386D-01
+              MO Center=  1.3D+00,  5.6D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.467145  2 F  py                18      0.395612  2 F  pz         
+    13      0.360686  2 F  py                14      0.305456  2 F  pz         
+    16      0.225254  2 F  px                12      0.173921  2 F  px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.015335D-01
+              MO Center=  1.3D+00,  5.6D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.517301  2 F  pz                14      0.399421  2 F  pz         
+    17     -0.335287  2 F  py                13     -0.258883  2 F  py         
+    16     -0.213196  2 F  px                12     -0.164614  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.015332D-01
+              MO Center=  1.3D+00,  5.6D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.573828  2 F  px                12      0.443067  2 F  px         
+    17     -0.307944  2 F  py                13     -0.237771  2 F  py         
+
+ Vector   19  Occ=0.000000D+00  E=-8.857249D-02
+              MO Center= -4.0D-01,  1.2D+00, -1.4D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.579083  3 H  s                 24      0.408058  5 H  s          
+     6     -0.334264  1 C  s                 19      0.242508  3 H  s          
+    23      0.155470  5 H  s          
+
+ Vector   20  Occ=0.000000D+00  E= 3.896428D-02
+              MO Center= -2.0D-01,  5.8D-01, -4.3D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.652925  1 C  py                 4      0.397195  1 C  py         
+    20     -0.362337  3 H  s                  7     -0.191327  1 C  px         
+
+ Vector   21  Occ=0.000000D+00  E= 5.375451D-02
+              MO Center= -9.5D-01,  3.0D-01, -9.3D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.645486  5 H  s                  7      0.488692  1 C  px         
+     9      0.335340  1 C  pz                 3      0.311797  1 C  px         
+    20     -0.277843  3 H  s                  5      0.209403  1 C  pz         
+    23      0.194565  5 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 3.078985D-01
+              MO Center=  3.5D-01,  5.2D-01, -1.5D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      2.037466  4 H  s                  6     -1.341501  1 C  s          
+     9      0.880270  1 C  pz                 7     -0.623440  1 C  px         
+     5      0.220607  1 C  pz                 8     -0.183095  1 C  py         
+     3     -0.171819  1 C  px         
+
+ Vector   23  Occ=0.000000D+00  E= 7.291972D-01
+              MO Center=  1.3D+00, -3.0D+00,  1.5D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.854344  6 Cl s                 34     -1.709974  6 Cl s          
+    26     -0.442756  6 Cl s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.541255D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.2D+00, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.897528  6 Cl py                36     -0.827955  6 Cl py         
+    33     -0.510055  6 Cl pz                31     -0.480291  6 Cl px         
+    37      0.470477  6 Cl pz                35      0.443095  6 Cl px         
+     4     -0.316939  1 C  py                 9     -0.315736  1 C  pz         
+     5      0.264842  1 C  pz                 8      0.265210  1 C  py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.662328D-01
+              MO Center=  1.3D+00, -3.0D+00,  1.5D+00, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.879093  6 Cl px                33     -0.864374  6 Cl pz         
+    35     -0.816529  6 Cl px                37      0.802852  6 Cl pz         
+    27     -0.255133  6 Cl px                29      0.250862  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.668637D-01
+              MO Center=  1.4D+00, -3.1D+00,  1.5D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.768326  6 Cl py                36     -0.713871  6 Cl py         
+    33      0.706812  6 Cl pz                31      0.683819  6 Cl px         
+    37     -0.656712  6 Cl pz                35     -0.635349  6 Cl px         
+    28     -0.222964  6 Cl py                29     -0.205113  6 Cl pz         
+    27     -0.198441  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 8.935827D-01
+              MO Center= -2.2D-01,  1.1D-01, -3.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.011282  1 C  pz                 7     -0.874231  1 C  px         
+    21      0.605225  4 H  s                  3      0.558059  1 C  px         
+     5     -0.546829  1 C  pz                 6     -0.457374  1 C  s          
+    22      0.293561  4 H  s                 31     -0.248774  6 Cl px         
+    35      0.234250  6 Cl px                32      0.202228  6 Cl py         
+
+ Vector   28  Occ=0.000000D+00  E= 9.561207D-01
+              MO Center= -6.3D-02, -1.2D-01, -3.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.890731  1 C  py                 8     -0.781554  1 C  py         
+     3     -0.449860  1 C  px                 7      0.414210  1 C  px         
+    32      0.339051  6 Cl py                36     -0.329087  6 Cl py         
+     5     -0.243839  1 C  pz                33     -0.225905  6 Cl pz         
+    37      0.219222  6 Cl pz                 9      0.215213  1 C  pz         
+
+
+ center of mass
+ --------------
+ x =   1.84100862 y =   0.15405182 z =   2.76054800
+
+ moments of inertia (a.u.)
+ ------------------
+        3757.861443744548          50.946863965496        -190.000607694746
+          50.946863965496         541.697596372713        -520.858572154264
+        -190.000607694746        -520.858572154264        3472.245517154542
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.18   1.99  0.45  1.04  1.37  1.33
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.45   0.12  0.33
+    4 H    1     0.70   0.50  0.21
+    5 H    1     0.68   0.18  0.50
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -5.503955      0.000000     59.744316
+     1   0 1 0     -2.578394      0.000000      5.185496
+     1   0 0 1     -9.676516      0.000000     88.702540
+
+     2   2 0 0    -29.233645      0.000000    182.169344
+     2   1 1 0     -9.465395      0.000000    -19.539378
+     2   1 0 1    -17.079977      0.000000    265.082490
+     2   0 2 0   -157.855137      0.000000   1608.772532
+     2   0 1 1    -41.118715      0.000000    254.695264
+     2   0 0 2    -56.026291      0.000000    458.890062
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.536469   0.656435  -1.151953    0.084245  -0.044761  -0.019756
+   2 F       2.439171  10.609170   5.678123    0.000032   0.000066   0.000073
+   3 H       0.537298   4.003761   1.248573    0.012704   0.051405   0.024670
+   4 H       0.613894   0.976900  -2.771199   -0.032920   0.003586   0.038699
+   5 H      -3.773634  -0.248865  -3.091844   -0.064016  -0.009757  -0.044303
+   6 Cl      2.566649  -5.821614   2.889743   -0.000045  -0.000539   0.000618
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   8 energy=       -595.164505
+ string: running bead                     9
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.53542787    0.65462705   -1.15140548     2.000
+     2    2.87092940   12.20508057    6.49134919     1.720
+     3    0.68136601    4.53841993    1.52450916     1.300
+     4    0.56335919    1.02186306   -2.91449672     1.300
+     5   -4.14645203   -0.42967428   -3.64157556     1.300
+     6    2.88361661   -6.84303667    3.22664014     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     28,     0 )       0
+    4 (     16,     0 )       0
+    5 (     28,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      162
+ molecular surface =    168.658 angstrom**2
+ molecular volume  =    100.540 angstrom**3
+ G(cav/disp)       =      1.703 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
  ...... end of -cosmo- initialization ......
 
 
@@ -113160,7 +82777,7 @@ string: finished bead   9 energy=       -595.652286
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     248.0s
+ Starting SCF solution at     247.9s
 
 
 
@@ -113174,938 +82791,52 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.821D+04 #integrals = 1.675D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.7580715816  4.56D-02  1.42D-02    243.3
-                 2     -595.7582165942  1.89D-03  5.82D-04    243.4
-                 3     -595.7582162640  2.10D-04  8.33D-05    243.5
-                 4     -595.7582158653  3.29D-05  1.33D-05    243.5
-                 5     -595.7582157976  3.72D-06  1.43D-06    243.6
-                 6     -595.7582158598  8.30D-07  3.62D-07    243.7
+                 1     -595.0792277060  2.25D-01  1.07D-01    247.9
+                 2     -595.0888156502  1.24D-01  4.41D-02    248.0
+                 3     -595.0909525020  1.80D-02  1.31D-02    248.2
+                 4     -595.0912614795  1.19D-02  8.10D-03    248.4
+                 5     -595.0914042233  8.24D-03  7.61D-03    248.6
+                 6     -595.0916012666  4.77D-03  2.22D-03    248.9
+                 7     -595.0916126636  2.24D-03  1.82D-03    249.2
+                 8     -595.0916238818  1.49D-03  7.58D-04    249.5
+                 9     -595.0916249905  4.29D-04  3.66D-04    249.8
+                10     -595.0916252845  4.49D-04  2.78D-04    250.1
+                11     -595.0916253737  2.04D-04  1.36D-04    250.5
+                12     -595.0916254218  1.14D-04  1.03D-04    250.8
+                13     -595.0916254465  8.46D-05  4.86D-05    251.2
+                14     -595.0916254512  5.15D-05  3.63D-05    251.5
+                15     -595.0916254539  3.87D-05  2.37D-05    251.8
+                16     -595.0916254587  2.51D-05  1.64D-05    252.0
+                17     -595.0916254567  1.92D-05  1.11D-05    252.3
+                18     -595.0916254537  1.24D-05  7.46D-06    252.6
+                19     -595.0916254704  9.93D-06  5.22D-06    252.8
+                20     -595.0916254520  5.09D-06  4.33D-06    253.0
+                21     -595.0916254606  2.84D-06  2.20D-06    253.3
+                22     -595.0916254638  2.18D-06  1.57D-06    253.5
+                23     -595.0916254553  1.33D-06  1.01D-06    253.7
+                24     -595.0916254718  1.08D-06  7.32D-07    253.8
+                25     -595.0916254682  7.04D-07  4.55D-07    254.0
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7582158598
- (electrostatic) solvation energy =       595.7582158598 (******** kcal/mol)
+                 sol phase energy =      -595.0916254682
+ (electrostatic) solvation energy =       595.0916254682 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.758215859789
-      One-electron energy =  -1003.172357316823
-      Two-electron energy =    319.013101383614
- Nuclear repulsion energy =     81.840718671590
-             COSMO energy =      6.560321401830
+         Total SCF energy =   -595.091625468194
+      One-electron energy =   -911.087566697841
+      Two-electron energy =    274.736627784731
+ Nuclear repulsion energy =     35.165914370119
+             COSMO energy =      6.093399074797
 
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9718
-    2  -26.1080
-    3  -11.2231
-    4  -10.3608
-    5   -7.8236
-    6   -7.8236
-    7   -7.8236
-    8   -1.5347
-    9   -0.9477
-   10   -0.9257
-   11   -0.6630
-   12   -0.6533
-   13   -0.6197
-   14   -0.5072
-   15   -0.5045
-   16   -0.3621
-   17   -0.3619
-   18   -0.3587
-   19    0.3014
-   20    0.3444
-   21    0.3632
-   22    0.3824
-   23    0.7441
-   24    0.8680
-   25    0.8731
-   26    0.8821
-   27    0.9546
-   28    0.9592
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    9  Occ=2.000000D+00  E=-9.477162D-01
-              MO Center=  1.8D-01, -8.1D-01,  1.2D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.457823  6 Cl s                 30      0.454816  6 Cl s          
-    26     -0.380332  6 Cl s                  6      0.315291  1 C  s          
-    15     -0.152218  2 F  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.256792D-01
-              MO Center=  2.0D-02,  2.9D-01,  7.7D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.477773  1 C  s                 34     -0.332036  6 Cl s          
-    30     -0.316353  6 Cl s                 26      0.267714  6 Cl s          
-    15     -0.233824  2 F  s                  2      0.175344  1 C  s          
-     1     -0.165446  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.629564D-01
-              MO Center= -1.8D-01,  1.9D+00,  1.2D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.329839  2 F  pz                14      0.306761  2 F  pz         
-     5      0.227651  1 C  pz                16      0.223419  2 F  px         
-     9      0.211227  1 C  pz                12      0.207348  2 F  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.533167D-01
-              MO Center= -2.2D-01,  2.0D+00,  4.1D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.358896  2 F  px                12      0.333046  2 F  px         
-    18     -0.225814  2 F  pz                 7      0.220158  1 C  px         
-     3      0.214197  1 C  px                14     -0.209423  2 F  pz         
-
- Vector   13  Occ=2.000000D+00  E=-6.197369D-01
-              MO Center= -1.9D-01,  2.1D+00,  1.5D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.471619  2 F  py                13      0.397948  2 F  py         
-     4     -0.267368  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-5.071998D-01
-              MO Center= -1.2D-01,  1.7D+00,  2.5D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.340186  2 F  pz                14      0.286599  2 F  pz         
-    16      0.286731  2 F  px                12      0.240925  2 F  px         
-     5     -0.233535  1 C  pz                19     -0.228865  3 H  s          
-    20     -0.221554  3 H  s                  3     -0.191680  1 C  px         
-
- Vector   15  Occ=2.000000D+00  E=-5.044987D-01
-              MO Center= -2.0D-01,  1.7D+00, -9.4D-02, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.330098  2 F  px                12      0.276672  2 F  px         
-    18     -0.269058  2 F  pz                 3     -0.236298  1 C  px         
-    22     -0.232716  4 H  s                 14     -0.225715  2 F  pz         
-    21     -0.213390  4 H  s                 24      0.197324  5 H  s          
-     5      0.191503  1 C  pz                23      0.182334  5 H  s          
-
- Vector   16  Occ=2.000000D+00  E=-3.620653D-01
-              MO Center=  3.2D-01, -1.8D+00,  1.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.579588  6 Cl pz                33      0.548752  6 Cl pz         
-    29     -0.262657  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.619383D-01
-              MO Center=  3.2D-01, -1.8D+00,  1.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.579644  6 Cl px                31      0.549034  6 Cl px         
-    27     -0.262765  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.587205D-01
-              MO Center=  3.2D-01, -1.8D+00,  1.7D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.574357  6 Cl py                32      0.551330  6 Cl py         
-    28     -0.263064  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 3.013796D-01
-              MO Center= -5.3D-02,  1.0D+00,  8.9D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.845351  1 C  s                 20     -1.163322  3 H  s          
-    24     -0.950372  5 H  s                 22     -0.941645  4 H  s          
-     8     -0.897239  1 C  py                15      0.276180  2 F  s          
-     4     -0.214259  1 C  py                 7      0.165777  1 C  px         
-    17     -0.153913  2 F  py         
-
- Vector   20  Occ=0.000000D+00  E= 3.443506D-01
-              MO Center= -2.0D-01,  1.0D+00, -2.9D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.103908  1 C  s                 22     -1.032867  4 H  s          
-    24     -0.887056  5 H  s                  9     -0.813540  1 C  pz         
-    20      0.732530  3 H  s                  7     -0.451799  1 C  px         
-    15     -0.422907  2 F  s                  8      0.374002  1 C  py         
-    17      0.358012  2 F  py                13      0.184961  2 F  py         
-
- Vector   21  Occ=0.000000D+00  E= 3.631844D-01
-              MO Center= -3.8D-01,  8.4D-01, -3.7D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.518459  5 H  s                 22      1.416230  4 H  s          
-     7     -1.202556  1 C  px                 9      0.639024  1 C  pz         
-     3     -0.283315  1 C  px                16      0.153984  2 F  px         
-     5      0.152718  1 C  pz                 8     -0.150068  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 3.824275D-01
-              MO Center=  2.3D-01,  1.1D+00,  6.0D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.599690  3 H  s                  9     -0.975495  1 C  pz         
-     6     -0.855963  1 C  s                  8     -0.589126  1 C  py         
-    15      0.498588  2 F  s                  7     -0.478030  1 C  px         
-    22     -0.430379  4 H  s                 24     -0.414003  5 H  s          
-    17     -0.391940  2 F  py                 5     -0.211502  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.441228D-01
-              MO Center=  3.0D-01, -1.7D+00,  1.5D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.743201  6 Cl s                 34     -1.607083  6 Cl s          
-    26     -0.416287  6 Cl s                  6     -0.400112  1 C  s          
-     4     -0.265275  1 C  py                32     -0.190106  6 Cl py         
-    20      0.188263  3 H  s                 36      0.172302  6 Cl py         
-     8      0.156005  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.679743D-01
-              MO Center=  2.6D-01, -1.4D+00,  1.7D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.864899  6 Cl px                35     -0.798842  6 Cl px         
-    33     -0.762248  6 Cl pz                37      0.703673  6 Cl pz         
-     7     -0.399501  1 C  px                 9      0.346595  1 C  pz         
-    21      0.251589  4 H  s                 27     -0.251425  6 Cl px         
-    29      0.221610  6 Cl pz                23     -0.184811  5 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.730593D-01
-              MO Center=  2.8D-01, -1.5D+00,  1.4D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.858864  6 Cl pz                37     -0.796406  6 Cl pz         
-    31      0.786050  6 Cl px                35     -0.727688  6 Cl px         
-     9     -0.385545  1 C  pz                 7     -0.325493  1 C  px         
-    29     -0.249400  6 Cl pz                27     -0.228336  6 Cl px         
-    23     -0.195028  5 H  s                 19      0.184204  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 8.820812D-01
-              MO Center=  1.9D-01, -9.7D-01,  1.1D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.020328  6 Cl py                36     -0.916549  6 Cl py         
-     4     -0.500930  1 C  py                 8      0.379274  1 C  py         
-     6     -0.337560  1 C  s                 28     -0.298183  6 Cl py         
-    33      0.254927  6 Cl pz                37     -0.241114  6 Cl pz         
-    20      0.224135  3 H  s                 19      0.184812  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.545505D-01
-              MO Center= -1.1D-01,  9.9D-01, -1.1D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.076092  1 C  pz                 7      0.939292  1 C  px         
-     5     -0.561944  1 C  pz                 3     -0.507513  1 C  px         
-    19     -0.508863  3 H  s                 23      0.359661  5 H  s          
-    33      0.281049  6 Cl pz                37     -0.281620  6 Cl pz         
-    31      0.254784  6 Cl px                35     -0.254901  6 Cl px         
-
- Vector   28  Occ=0.000000D+00  E= 9.591523D-01
-              MO Center= -8.5D-02,  9.0D-01,  1.5D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.970875  1 C  px                 9     -0.909341  1 C  pz         
-     3     -0.543079  1 C  px                21     -0.505419  4 H  s          
-     5      0.500104  1 C  pz                23      0.389628  5 H  s          
-    35     -0.329083  6 Cl px                31      0.327254  6 Cl px         
-    33     -0.289976  6 Cl pz                37      0.291136  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.13279723 y =   0.11948750 z =   0.25265359
-
- moments of inertia (a.u.)
- ------------------
-         951.789647306043         123.189496115491          -1.496957233991
-         123.189496115491          28.676652389457           7.371876978391
-          -1.496957233991           7.371876978391         966.954300554474
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.19   1.99  0.38  1.54  1.02  1.26
-    2 F    9     9.46   1.98  0.44  2.46  1.55  3.02
-    3 H    1     0.78   0.50  0.29
-    4 H    1     0.79   0.49  0.31
-    5 H    1     0.79   0.49  0.30
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.14
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.514961      0.000000      4.261194
-     1   0 1 0      2.217011      0.000000      5.731770
-     1   0 0 1     -0.437321      0.000000      8.375430
-
-     2   2 0 0    -20.586480      0.000000     14.020765
-     2   1 1 0      2.846599      0.000000    -58.944937
-     2   1 0 1     -0.091360      0.000000      1.935383
-     2   0 2 0    -40.156222      0.000000    459.135302
-     2   0 1 1      0.461953      0.000000     -2.981567
-     2   0 0 2    -20.243107      0.000000      8.262046
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.245530   2.299747   0.021587    0.039992   0.034950   0.006251
-   2 F      -0.454858   4.975484   0.331224    0.008437   0.001020   0.015099
-   3 H       0.798596   1.785364   1.664304   -0.045711  -0.023159  -0.012873
-   4 H       0.764281   1.776397  -1.685714    0.000355  -0.010139  -0.005055
-   5 H      -2.071284   1.371466  -0.025434   -0.002208  -0.009570  -0.003722
-   6 Cl      0.608029  -3.398782   0.312455   -0.000865   0.006898   0.000301
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.36   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.36   |
-                 ----------------------------------------
-string: finished bead   2 energy=       -595.758216
- string: running bead                     3
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.25923067    2.21836582    0.01884914     2.000
-     2   -0.19149983    4.98854269    0.84152232     1.720
-     3    0.79856139    1.78518872    1.66445363     1.300
-     4    0.75712193    1.78503697   -1.74502250     1.300
-     5   -2.12028171    1.36096668   -0.08896242     1.300
-     6    0.65497714   -3.14059516    0.37175854     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     17,   174 )     174
-    2 (     24,   368 )     368
-    3 (     10,   122 )     122
-    4 (     10,   148 )     148
-    5 (     14,   138 )     138
-    6 (     28,   501 )     501
- number of -cosmo- surface points =      103
- molecular surface =     89.921 angstrom**2
- molecular volume  =     55.483 angstrom**3
- G(cav/disp)       =      1.310 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     248.9s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     248.9s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 103
-rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 103
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.914D+04 #integrals = 1.734D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7344040020  4.64D-02  1.07D-02    244.3
-                 2     -595.7345686291  1.46D-03  5.42D-04    244.3
-                 3     -595.7345691155  8.46D-05  3.36D-05    244.4
-                 4     -595.7345690653  1.07D-05  3.73D-06    244.5
-                 5     -595.7345691631  1.03D-06  4.59D-07    244.6
-                 6     -595.7345690629  1.02D-06  3.44D-07    244.6
-                 7     -595.7345691090  7.87D-07  2.89D-07    244.7
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7345691090
- (electrostatic) solvation energy =       595.7345691090 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.734569108957
-      One-electron energy =  -1004.532140124865
-      Two-electron energy =    319.845935600114
- Nuclear repulsion energy =     82.361881651057
-             COSMO energy =      6.589753764739
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9724
-    2  -26.0844
-    3  -11.2267
-    4  -10.3614
-    5   -7.8242
-    6   -7.8242
-    7   -7.8241
-    8   -1.4924
-    9   -0.9511
-   10   -0.9187
-   11   -0.6491
-   12   -0.6242
-   13   -0.5776
-   14   -0.5082
-   15   -0.4981
-   16   -0.3632
-   17   -0.3630
-   18   -0.3571
-   19    0.2813
-   20    0.3106
-   21    0.3596
-   22    0.3838
-   23    0.7428
-   24    0.8647
-   25    0.8738
-   26    0.9000
-   27    0.9623
-   28    0.9682
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.492442D+00
-              MO Center= -1.0D-01,  2.5D+00,  4.2D-01, r^2= 4.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.781980  2 F  s                 10     -0.246482  2 F  s          
-    11      0.234977  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.511423D-01
-              MO Center=  2.2D-01, -8.9D-01,  1.6D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.470901  6 Cl s                 34      0.472784  6 Cl s          
-    26     -0.393695  6 Cl s                  6      0.291698  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.187364D-01
-              MO Center=  8.1D-03,  4.2D-01,  9.3D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.506649  1 C  s                 34     -0.311926  6 Cl s          
-    30     -0.290682  6 Cl s                 26      0.247463  6 Cl s          
-    15     -0.216269  2 F  s                  2      0.183773  1 C  s          
-     1     -0.173796  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.490592D-01
-              MO Center= -1.3D-01,  1.7D+00,  2.2D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.242614  1 C  pz                17     -0.229494  2 F  py         
-    18      0.215109  2 F  pz                13     -0.203671  2 F  py         
-    14      0.199963  2 F  pz                 9      0.198102  1 C  pz         
-    16      0.192602  2 F  px                12      0.177724  2 F  px         
-     3      0.167362  1 C  px                19      0.161806  3 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.242008D-01
-              MO Center= -1.3D-01,  1.9D+00,  1.3D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.322967  2 F  px                12      0.296392  2 F  px         
-     7      0.229595  1 C  px                18     -0.227678  2 F  pz         
-     3      0.223361  1 C  px                14     -0.208728  2 F  pz         
-     9     -0.156673  1 C  pz                 5     -0.154911  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-5.776069D-01
-              MO Center= -9.1D-02,  2.2D+00,  3.5D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.357780  2 F  py                18      0.336353  2 F  pz         
-    13      0.297927  2 F  py                14      0.289570  2 F  pz         
-     4     -0.229420  1 C  py                 8     -0.167279  1 C  py         
-    16      0.150941  2 F  px         
-
- Vector   14  Occ=2.000000D+00  E=-5.082030D-01
-              MO Center= -2.0D-01,  1.8D+00,  1.0D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.429540  2 F  px                12      0.364006  2 F  px         
-     3     -0.267089  1 C  px                24      0.218978  5 H  s          
-    23      0.194624  5 H  s                 22     -0.192378  4 H  s          
-    21     -0.171763  4 H  s                 18     -0.166146  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.980781D-01
-              MO Center=  1.4D-02,  1.8D+00,  3.4D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.349514  2 F  pz                14      0.297232  2 F  pz         
-    17     -0.281061  2 F  py                 5     -0.259161  1 C  pz         
-    13     -0.231680  2 F  py                19     -0.214885  3 H  s          
-    20     -0.168316  3 H  s                  9     -0.163478  1 C  pz         
-    16      0.153514  2 F  px         
-
- Vector   16  Occ=2.000000D+00  E=-3.632307D-01
-              MO Center=  3.4D-01, -1.6D+00,  2.0D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.541630  6 Cl pz                33      0.512210  6 Cl pz         
-    29     -0.245233  6 Cl pz                35      0.203034  6 Cl px         
-    31      0.192139  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.629779D-01
-              MO Center=  3.4D-01, -1.6D+00,  2.0D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.545359  6 Cl px                31      0.516011  6 Cl px         
-    27     -0.247006  6 Cl px                37     -0.199533  6 Cl pz         
-    33     -0.188661  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.570955D-01
-              MO Center=  3.4D-01, -1.6D+00,  2.1D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.572952  6 Cl py                32      0.547319  6 Cl py         
-    28     -0.261172  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 2.813352D-01
-              MO Center= -5.3D-02,  1.4D+00,  2.0D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.969066  3 H  s                  8      0.873994  1 C  py         
-     6     -0.458990  1 C  s                 15     -0.439636  2 F  s          
-    17      0.377030  2 F  py                 4      0.341553  1 C  py         
-     9     -0.334048  1 C  pz                 7     -0.325902  1 C  px         
-    13      0.210674  2 F  py                18      0.157057  2 F  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.106295D-01
-              MO Center= -2.5D-01,  8.3D-01, -4.1D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.113561  1 C  s                 22     -1.291024  4 H  s          
-    24     -1.220105  5 H  s                 20     -0.518616  3 H  s          
-     9     -0.390115  1 C  pz                 8     -0.279116  1 C  py         
-     1     -0.170222  1 C  s                 30      0.159349  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.596494D-01
-              MO Center= -3.6D-01,  8.5D-01, -4.1D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.448201  5 H  s                 22      1.428989  4 H  s          
-     7     -1.113655  1 C  px                 9      0.737564  1 C  pz         
-     3     -0.269687  1 C  px                 5      0.177744  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.838000D-01
-              MO Center=  2.2D-01,  1.0D+00,  6.5D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.834681  3 H  s                  9     -1.138685  1 C  pz         
-     7     -0.753507  1 C  px                24     -0.751354  5 H  s          
-     6     -0.637090  1 C  s                 22     -0.472861  4 H  s          
-     8     -0.416604  1 C  py                15      0.336336  2 F  s          
-    17     -0.291655  2 F  py                 5     -0.230193  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.428040D-01
-              MO Center=  3.3D-01, -1.6D+00,  1.8D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.739450  6 Cl s                 34     -1.596726  6 Cl s          
-    26     -0.416932  6 Cl s                  6     -0.333440  1 C  s          
-     4     -0.251605  1 C  py                32     -0.225960  6 Cl py         
-    36      0.214360  6 Cl py                 8      0.173825  1 C  py         
-    20      0.174424  3 H  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.647407D-01
-              MO Center=  2.8D-01, -1.3D+00,  1.9D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.866836  6 Cl px                35     -0.796031  6 Cl px         
-    33     -0.753060  6 Cl pz                37      0.691834  6 Cl pz         
-     7     -0.393712  1 C  px                 9      0.363258  1 C  pz         
-    21      0.253454  4 H  s                 27     -0.252334  6 Cl px         
-    29      0.219200  6 Cl pz                23     -0.200406  5 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.737852D-01
-              MO Center=  3.0D-01, -1.4D+00,  1.5D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.887815  6 Cl pz                37     -0.823597  6 Cl pz         
-    31      0.774622  6 Cl px                35     -0.717319  6 Cl px         
-     9     -0.453096  1 C  pz                 7     -0.368993  1 C  px         
-    29     -0.257789  6 Cl pz                20      0.247617  3 H  s          
-    27     -0.224992  6 Cl px                19      0.192601  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 9.000071D-01
-              MO Center=  2.3D-01, -9.9D-01,  1.5D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.085368  6 Cl py                36     -0.977479  6 Cl py         
-     4     -0.451500  1 C  py                 8      0.338357  1 C  py         
-    28     -0.316415  6 Cl py                 6     -0.264306  1 C  s          
-    20      0.185183  3 H  s                 19      0.163027  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.622621D-01
-              MO Center= -1.7D-01,  9.4D-01, -1.4D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.263647  1 C  pz                 7      0.800336  1 C  px         
-     5     -0.659803  1 C  pz                19     -0.477260  3 H  s          
-     3     -0.418257  1 C  px                37     -0.350834  6 Cl pz         
-    33      0.342547  6 Cl pz                23      0.296197  5 H  s          
-    21      0.260828  4 H  s                 20     -0.212268  3 H  s          
-
- Vector   28  Occ=0.000000D+00  E= 9.681849D-01
-              MO Center= -5.2D-02,  8.3D-01,  1.4D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.106644  1 C  px                 9     -0.657946  1 C  pz         
-     3     -0.622816  1 C  px                21     -0.459375  4 H  s          
-    23      0.454790  5 H  s                 35     -0.406801  6 Cl px         
-    31      0.394994  6 Cl px                 5      0.387979  1 C  pz         
-    37      0.266563  6 Cl pz                33     -0.259163  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.22591185 y =   0.23976407 z =   0.42096786
-
- moments of inertia (a.u.)
- ------------------
-         893.006819341981         100.827974081136           0.968564537755
-         100.827974081136          30.668633034709         -32.198696609372
-           0.968564537755         -32.198696609372         899.807672457386
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.24   1.99  0.39  1.50  1.05  1.31
-    2 F    9     9.47   1.98  0.44  2.44  1.55  3.05
-    3 H    1     0.75   0.50  0.26
-    4 H    1     0.78   0.47  0.31
-    5 H    1     0.78   0.48  0.30
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.13
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.653909      0.000000      7.291130
-     1   0 1 0      1.822435      0.000000      9.748154
-     1   0 0 1     -0.720245      0.000000     13.837160
-
-     2   2 0 0    -20.494999      0.000000     13.732697
-     2   1 1 0      2.441574      0.000000    -47.126023
-     2   1 0 1     -0.085091      0.000000      2.856306
-     2   0 2 0    -39.545601      0.000000    429.399136
-     2   0 1 1     -0.482219      0.000000     17.919743
-     2   0 0 2    -20.414236      0.000000     14.548469
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.259231   2.218366   0.018849   -0.004894  -0.028914  -0.015376
-   2 F      -0.191500   4.988543   0.841522    0.021394   0.021837   0.040413
-   3 H       0.798561   1.785189   1.664454   -0.006663   0.034683   0.002185
-   4 H       0.757122   1.785037  -1.745023   -0.006091  -0.023346  -0.019930
-   5 H      -2.120282   1.360967  -0.088962   -0.002671  -0.017892  -0.008238
-   6 Cl      0.654977  -3.140595   0.371759   -0.001075   0.013632   0.000947
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
-                 ----------------------------------------
-string: finished bead   3 energy=       -595.734569
- string: running bead                     4
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.21094972    2.00661992    0.00256456     2.000
-     2    0.05207904    5.08495598    1.27101435     1.720
-     3    0.78018089    1.89592409    1.68320498     1.300
-     4    0.77566549    1.75564350   -1.78676070     1.300
-     5   -2.15264353    1.33318473   -0.09318565     1.300
-     6    0.63625093   -3.00575487    0.36129943     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   167 )     167
-    2 (     24,   385 )     385
-    3 (      8,   107 )     107
-    4 (     10,   152 )     152
-    5 (     14,   146 )     146
-    6 (     28,   489 )     489
- number of -cosmo- surface points =      103
- molecular surface =     89.269 angstrom**2
- molecular volume  =     54.962 angstrom**3
- G(cav/disp)       =      1.306 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     250.0s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     250.0s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.939D+04 #integrals = 1.752D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6864025809  4.98D-02  1.54D-02    245.3
-                 2     -595.6865869701  1.51D-03  7.53D-04    245.4
-                 3     -595.6865879840  1.45D-04  5.94D-05    245.5
-                 4     -595.6865879423  2.40D-05  9.10D-06    245.6
-                 5     -595.6865880167  3.46D-06  1.39D-06    245.6
-                 6     -595.6865880428  4.21D-07  1.73D-07    245.7
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6865880428
- (electrostatic) solvation energy =       595.6865880428 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.686588042811
-      One-electron energy =  -1002.643044139028
-      Two-electron energy =    319.118121007280
- Nuclear repulsion energy =     81.250924444851
-             COSMO energy =      6.587410644085
-
-        Time for solution =      0.5s
+        Time for solution =      6.1s
 
 
              Final eigenvalues
@@ -114113,241 +82844,232 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
               1      
     1 -103.9778
-    2  -26.0227
-    3  -11.2423
-    4  -10.3669
-    5   -7.8298
-    6   -7.8295
-    7   -7.8295
-    8   -1.4150
-    9   -0.9628
-   10   -0.9211
-   11   -0.6397
-   12   -0.6007
-   13   -0.5049
-   14   -0.4977
-   15   -0.4722
-   16   -0.3674
-   17   -0.3671
-   18   -0.3566
-   19    0.1988
-   20    0.3002
-   21    0.3507
-   22    0.3719
-   23    0.7419
-   24    0.8561
-   25    0.8622
-   26    0.9191
-   27    0.9567
-   28    0.9604
+    2  -25.7453
+    3  -11.3576
+    4  -10.3674
+    5   -7.8303
+    6   -7.8303
+    7   -7.8303
+    8   -1.1933
+    9   -0.9462
+   10   -0.8767
+   11   -0.4983
+   12   -0.3684
+   13   -0.3684
+   14   -0.3684
+   15   -0.3419
+   16   -0.3022
+   17   -0.3022
+   18   -0.3022
+   19   -0.1117
+   20    0.0141
+   21    0.0377
+   22    0.2931
+   23    0.7300
+   24    0.8653
+   25    0.8667
+   26    0.8667
+   27    0.9200
+   28    0.9281
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.415016D+00
-              MO Center=  2.5D-02,  2.6D+00,  6.5D-01, r^2= 4.1D-01
+ Vector    8  Occ=2.000000D+00  E=-1.193337D+00
+              MO Center=  1.5D+00,  6.5D+00,  3.4D+00, r^2= 3.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.797684  2 F  s                 10     -0.249834  2 F  s          
-    11      0.237468  2 F  s          
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-9.628261D-01
-              MO Center=  1.8D-01, -6.3D-01,  1.3D-01, r^2= 2.5D+00
+ Vector    9  Occ=2.000000D+00  E=-9.462417D-01
+              MO Center=  1.5D+00, -3.6D+00,  1.7D+00, r^2= 8.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.442544  6 Cl s                 34      0.434477  6 Cl s          
-    26     -0.367792  6 Cl s                  6      0.343468  1 C  s          
+    34      0.565308  6 Cl s                 30      0.554591  6 Cl s          
+    26     -0.465338  6 Cl s          
 
- Vector   10  Occ=2.000000D+00  E=-9.210563D-01
-              MO Center=  6.3D-02,  9.8D-02,  9.1D-02, r^2= 2.9D+00
+ Vector   10  Occ=2.000000D+00  E=-8.766808D-01
+              MO Center= -6.3D-02,  4.3D-01, -9.7D-01, r^2= 8.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.487375  1 C  s                 34     -0.362864  6 Cl s          
-    30     -0.333780  6 Cl s                 26      0.284991  6 Cl s          
-     2      0.182086  1 C  s                  1     -0.168177  1 C  s          
-    15     -0.154026  2 F  s          
+     6      0.602522  1 C  s                  2      0.246284  1 C  s          
+    21      0.224749  4 H  s                  1     -0.206149  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.396740D-01
-              MO Center= -3.2D-02,  1.3D+00,  2.1D-01, r^2= 1.5D+00
+ Vector   11  Occ=2.000000D+00  E=-4.983354D-01
+              MO Center= -3.5D-01,  3.7D-01, -5.1D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.317840  1 C  pz                 9      0.234925  1 C  pz         
-    19      0.223487  3 H  s                 17     -0.202496  2 F  py         
-     3      0.179176  1 C  px                13     -0.179507  2 F  py         
-    20      0.150329  3 H  s          
+     6      0.498128  1 C  s                  5      0.355541  1 C  pz         
+     9      0.303073  1 C  pz                21     -0.217721  4 H  s          
+    22     -0.215758  4 H  s                  3     -0.211431  1 C  px         
+     7     -0.178569  1 C  px         
 
- Vector   12  Occ=2.000000D+00  E=-6.006550D-01
-              MO Center= -1.8D-01,  1.2D+00, -8.8D-02, r^2= 1.5D+00
+ Vector   12  Occ=2.000000D+00  E=-3.683994D-01
+              MO Center=  1.5D+00, -3.6D+00,  1.7D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.316998  1 C  px                 7      0.267196  1 C  px         
-    21      0.206470  4 H  s                 23     -0.205422  5 H  s          
-     5     -0.184200  1 C  pz                16      0.173277  2 F  px         
-    12      0.158407  2 F  px                 9     -0.155603  1 C  pz         
+    36      0.472605  6 Cl py                32      0.447904  6 Cl py         
+    37     -0.331270  6 Cl pz                33     -0.313963  6 Cl pz         
+    28     -0.214343  6 Cl py                29      0.150246  6 Cl pz         
 
- Vector   13  Occ=2.000000D+00  E=-5.049073D-01
-              MO Center=  1.7D-02,  2.4D+00,  5.8D-01, r^2= 1.1D+00
+ Vector   13  Occ=2.000000D+00  E=-3.683771D-01
+              MO Center=  1.5D+00, -3.6D+00,  1.7D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.495300  2 F  pz                14      0.421606  2 F  pz         
-    16      0.261541  2 F  px                12      0.223020  2 F  px         
-     8     -0.159490  1 C  py         
+    35      0.436895  6 Cl px                31      0.414168  6 Cl px         
+    37     -0.346638  6 Cl pz                33     -0.328620  6 Cl pz         
+    27     -0.198188  6 Cl px                36     -0.168740  6 Cl py         
+    32     -0.159949  6 Cl py                29      0.157250  6 Cl pz         
 
- Vector   14  Occ=2.000000D+00  E=-4.976530D-01
-              MO Center= -1.6D-02,  2.4D+00,  5.3D-01, r^2= 1.1D+00
+ Vector   14  Occ=2.000000D+00  E=-3.683760D-01
+              MO Center=  1.5D+00, -3.6D+00,  1.7D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.505780  2 F  px                12      0.430393  2 F  px         
-    18     -0.280062  2 F  pz                14     -0.238193  2 F  pz         
+    35      0.377074  6 Cl px                31      0.357466  6 Cl px         
+    37      0.331098  6 Cl pz                33      0.313879  6 Cl pz         
+    36      0.296128  6 Cl py                32      0.280737  6 Cl py         
+    27     -0.171054  6 Cl px                29     -0.150197  6 Cl pz         
 
- Vector   15  Occ=2.000000D+00  E=-4.721545D-01
-              MO Center=  5.3D-02,  1.9D+00,  5.1D-01, r^2= 2.2D+00
+ Vector   15  Occ=2.000000D+00  E=-3.418671D-01
+              MO Center= -1.0D+00,  3.2D-01, -1.0D+00, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.479075  2 F  py                13      0.398202  2 F  py         
-     8     -0.174638  1 C  py                 5      0.156344  1 C  pz         
+    24      0.473926  5 H  s                  7     -0.284788  1 C  px         
+     9     -0.227734  1 C  pz                20     -0.218664  3 H  s          
+     3     -0.198673  1 C  px                23      0.186824  5 H  s          
+     8     -0.184585  1 C  py                 5     -0.155747  1 C  pz         
 
- Vector   16  Occ=2.000000D+00  E=-3.674414D-01
-              MO Center=  3.3D-01, -1.6D+00,  1.9D-01, r^2= 1.3D+00
+ Vector   16  Occ=2.000000D+00  E=-3.022289D-01
+              MO Center=  1.5D+00,  6.5D+00,  3.4D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.514775  6 Cl pz                33      0.489966  6 Cl pz         
-    35      0.266217  6 Cl px                31      0.253210  6 Cl px         
-    29     -0.234246  6 Cl pz         
+    17      0.508207  2 F  py                13      0.392392  2 F  py         
+    18      0.371510  2 F  pz                14      0.286847  2 F  pz         
+    16      0.170828  2 F  px         
 
- Vector   17  Occ=2.000000D+00  E=-3.670542D-01
-              MO Center=  3.3D-01, -1.6D+00,  1.9D-01, r^2= 1.3D+00
+ Vector   17  Occ=2.000000D+00  E=-3.022206D-01
+              MO Center=  1.5D+00,  6.5D+00,  3.4D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.514449  6 Cl px                31      0.490013  6 Cl px         
-    37     -0.262341  6 Cl pz                33     -0.249908  6 Cl pz         
-    27     -0.234200  6 Cl px         
+    18      0.504857  2 F  pz                14      0.389811  2 F  pz         
+    16     -0.319591  2 F  px                17     -0.261634  2 F  py         
+    12     -0.246763  2 F  px                13     -0.202013  2 F  py         
 
- Vector   18  Occ=2.000000D+00  E=-3.565862D-01
-              MO Center=  3.1D-01, -1.2D+00,  2.4D-01, r^2= 2.6D+00
+ Vector   18  Occ=2.000000D+00  E=-3.022204D-01
+              MO Center=  1.5D+00,  6.5D+00,  3.4D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.563903  6 Cl py                32      0.530143  6 Cl py         
-    28     -0.253375  6 Cl py                17     -0.181300  2 F  py         
+    16      0.542357  2 F  px                12      0.418766  2 F  px         
+    17     -0.314241  2 F  py                13     -0.242633  2 F  py         
+    18      0.180480  2 F  pz         
 
- Vector   19  Occ=0.000000D+00  E= 1.988200D-01
-              MO Center= -1.0D-01,  1.4D+00,  9.5D-02, r^2= 1.8D+00
+ Vector   19  Occ=0.000000D+00  E=-1.116988D-01
+              MO Center= -2.0D-01,  1.7D+00,  1.7D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.706718  1 C  py                 4      0.413009  1 C  py         
-    17      0.363475  2 F  py                15     -0.305993  2 F  s          
-    20      0.243349  3 H  s                 13      0.230043  2 F  py         
-    18      0.198713  2 F  pz                 7     -0.166000  1 C  px         
-    36      0.152586  6 Cl py         
+    20      0.638150  3 H  s                 24      0.362334  5 H  s          
+    19      0.290022  3 H  s                  6     -0.183593  1 C  s          
 
- Vector   20  Occ=0.000000D+00  E= 3.002486D-01
-              MO Center= -2.4D-01,  8.1D-01, -2.8D-01, r^2= 3.1D+00
+ Vector   20  Occ=0.000000D+00  E= 1.405248D-02
+              MO Center= -8.5D-01,  3.9D-01, -8.8D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.153763  1 C  s                 22     -1.211371  4 H  s          
-    24     -1.215071  5 H  s                 20     -0.754227  3 H  s          
-     8     -0.355560  1 C  py                 9     -0.250610  1 C  pz         
-     1     -0.161205  1 C  s          
+    24      0.527732  5 H  s                  7      0.384312  1 C  px         
+    20     -0.294583  3 H  s                  8      0.283469  1 C  py         
+     9      0.282381  1 C  pz                 3      0.267860  1 C  px         
+     4      0.194977  1 C  py                 5      0.195293  1 C  pz         
+    23      0.173277  5 H  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.507238D-01
-              MO Center= -3.4D-01,  8.3D-01, -4.6D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.767278D-02
+              MO Center= -3.0D-01,  3.8D-01, -6.0D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.467563  4 H  s                 24     -1.461846  5 H  s          
-     7     -1.175537  1 C  px                 9      0.686187  1 C  pz         
-     3     -0.271396  1 C  px                 8     -0.164812  1 C  py         
-     5      0.158404  1 C  pz         
+     8      0.597923  1 C  py                 4      0.359371  1 C  py         
+     7     -0.353047  1 C  px                 3     -0.216511  1 C  px         
 
- Vector   22  Occ=0.000000D+00  E= 3.718715D-01
-              MO Center=  3.1D-01,  9.7D-01,  7.2D-01, r^2= 2.4D+00
+ Vector   22  Occ=0.000000D+00  E= 2.931272D-01
+              MO Center=  2.8D-01,  5.4D-01, -1.5D+00, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.105904  3 H  s                  9     -1.337677  1 C  pz         
-     7     -0.752296  1 C  px                24     -0.701924  5 H  s          
-    22     -0.687769  4 H  s                  6     -0.569215  1 C  s          
-     5     -0.236506  1 C  pz                 8     -0.205265  1 C  py         
+    22      1.871513  4 H  s                  6     -1.191956  1 C  s          
+     9      0.861403  1 C  pz                 7     -0.537886  1 C  px         
+     5      0.245453  1 C  pz                 8     -0.185389  1 C  py         
+     3     -0.160179  1 C  px         
 
- Vector   23  Occ=0.000000D+00  E= 7.419179D-01
-              MO Center=  3.5D-01, -1.7D+00,  1.9D-01, r^2= 2.3D+00
+ Vector   23  Occ=0.000000D+00  E= 7.299759D-01
+              MO Center=  1.5D+00, -3.6D+00,  1.7D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.747169  6 Cl s                 34     -1.599686  6 Cl s          
-    26     -0.419272  6 Cl s                  6     -0.275099  1 C  s          
-    32     -0.261362  6 Cl py                36      0.252780  6 Cl py         
-     4     -0.204854  1 C  py         
+    30      1.861492  6 Cl s                 34     -1.716800  6 Cl s          
+    26     -0.444390  6 Cl s          
 
- Vector   24  Occ=0.000000D+00  E= 8.560729D-01
-              MO Center=  2.5D-01, -1.0D+00,  1.9D-01, r^2= 3.0D+00
+ Vector   24  Occ=0.000000D+00  E= 8.653342D-01
+              MO Center=  1.5D+00, -3.5D+00,  1.7D+00, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.877806  6 Cl px                35     -0.797105  6 Cl px         
-    33     -0.670673  6 Cl pz                37      0.609412  6 Cl pz         
-     7     -0.485583  1 C  px                 9      0.394163  1 C  pz         
-    21      0.278904  4 H  s                 27     -0.256116  6 Cl px         
-    23     -0.234243  5 H  s                  3      0.216194  1 C  px         
+    32      0.994858  6 Cl py                36     -0.923589  6 Cl py         
+    33     -0.561028  6 Cl pz                37      0.520835  6 Cl pz         
+    31     -0.471851  6 Cl px                35      0.438052  6 Cl px         
+    28     -0.288779  6 Cl py                29      0.162851  6 Cl pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.622469D-01
-              MO Center=  2.3D-01, -1.1D+00,  9.2D-02, r^2= 2.9D+00
+ Vector   25  Occ=0.000000D+00  E= 8.667249D-01
+              MO Center=  1.5D+00, -3.6D+00,  1.7D+00, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.897442  6 Cl pz                37     -0.821858  6 Cl pz         
-    31      0.665039  6 Cl px                 9     -0.623776  1 C  pz         
-    35     -0.609366  6 Cl px                 7     -0.441824  1 C  px         
-    20      0.303572  3 H  s                 19      0.263387  3 H  s          
-    29     -0.261332  6 Cl pz                 5      0.210829  1 C  pz         
+    31      0.893907  6 Cl px                33     -0.869154  6 Cl pz         
+    35     -0.830439  6 Cl px                37      0.807441  6 Cl pz         
+    27     -0.259419  6 Cl px                29      0.252236  6 Cl pz         
 
- Vector   26  Occ=0.000000D+00  E= 9.191167D-01
-              MO Center=  2.6D-01, -1.1D+00,  1.6D-01, r^2= 2.6D+00
+ Vector   26  Occ=0.000000D+00  E= 8.667427D-01
+              MO Center=  1.5D+00, -3.6D+00,  1.7D+00, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.129456  6 Cl py                36     -1.052723  6 Cl py         
-    28     -0.326456  6 Cl py                 4     -0.277237  1 C  py         
-     6     -0.218925  1 C  s                 19      0.213590  3 H  s          
-    31     -0.202502  6 Cl px                21      0.189487  4 H  s          
-    35      0.189323  6 Cl px                23      0.187677  5 H  s          
+    32      0.737960  6 Cl py                31      0.729403  6 Cl px         
+    33      0.694641  6 Cl pz                36     -0.685570  6 Cl py         
+    35     -0.677621  6 Cl px                37     -0.645326  6 Cl pz         
+    28     -0.214162  6 Cl py                27     -0.211678  6 Cl px         
+    29     -0.201590  6 Cl pz         
 
- Vector   27  Occ=0.000000D+00  E= 9.566519D-01
-              MO Center= -6.9D-02,  6.2D-01, -1.6D-01, r^2= 3.1D+00
+ Vector   27  Occ=0.000000D+00  E= 9.199937D-01
+              MO Center= -3.8D-01,  2.9D-01, -4.2D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.077956  1 C  pz                 7      0.992692  1 C  px         
-     3     -0.534722  1 C  px                 5     -0.530337  1 C  pz         
-    19     -0.399923  3 H  s                 23      0.380643  5 H  s          
-    37     -0.380421  6 Cl pz                33      0.365090  6 Cl pz         
-    35     -0.361069  6 Cl px                31      0.349433  6 Cl px         
+     9      1.096611  1 C  pz                 7     -0.753886  1 C  px         
+     5     -0.696800  1 C  pz                21      0.546010  4 H  s          
+     3      0.512775  1 C  px                 6     -0.335300  1 C  s          
+    22      0.264388  4 H  s                  8     -0.230699  1 C  py         
 
- Vector   28  Occ=0.000000D+00  E= 9.604255D-01
-              MO Center= -4.1D-02,  5.8D-01,  1.6D-01, r^2= 3.3D+00
+ Vector   28  Occ=0.000000D+00  E= 9.280964D-01
+              MO Center= -9.3D-02,  9.5D-01, -2.1D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9     -0.938639  1 C  pz                 7      0.876466  1 C  px         
-     5      0.506802  1 C  pz                 3     -0.497135  1 C  px         
-    21     -0.490603  4 H  s                 35     -0.434466  6 Cl px         
-    31      0.412393  6 Cl px                37      0.407437  6 Cl pz         
-    33     -0.389450  6 Cl pz                23      0.347333  5 H  s          
+     4      0.879253  1 C  py                 8     -0.737746  1 C  py         
+    19      0.633766  3 H  s                 20     -0.416740  3 H  s          
+     5      0.266893  1 C  pz                 9     -0.173311  1 C  pz         
 
 
  center of mass
  --------------
- x =   0.29142349 y =   0.29861164 z =   0.53070842
+ x =   2.11666502 y =   0.08131760 z =   3.14925438
 
  moments of inertia (a.u.)
  ------------------
-         879.759019861469          72.956216050352           1.251684951975
-          72.956216050352          36.678737500774         -73.870194619736
-           1.251684951975         -73.870194619736         872.624628662767
+        5014.807688272398          34.915748492046        -241.543418370715
+          34.915748492046         680.377722896413        -711.917497367425
+        -241.543418370715        -711.917497367425        4654.074463727299
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.32   1.99  0.41  1.45  1.10  1.38
-    2 F    9     9.52   1.98  0.44  2.43  1.56  3.11
-    3 H    1     0.71   0.50  0.21
-    4 H    1     0.75   0.47  0.28
-    5 H    1     0.75   0.47  0.28
-    6 Cl  17    17.95   2.00  1.96  5.91  1.05  2.94  0.99  3.11
+    1 C    6     6.11   1.99  0.48  0.98  1.41  1.25
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.26   0.06  0.19
+    4 H    1     0.72   0.47  0.25
+    5 H    1     0.91   0.20  0.71
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -114356,19 +83078,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.741375      0.000000      9.422482
-     1   0 1 0      1.168611      0.000000     11.691243
-     1   0 0 1     -1.024844      0.000000     17.399866
+     1   1 0 0     -5.304737      0.000000     68.745553
+     1   0 1 0     -1.850025      0.000000      2.572473
+     1   0 0 1     -9.881451      0.000000    101.335029
 
-     2   2 0 0    -20.197885      0.000000     13.017481
-     2   1 1 0      1.814250      0.000000    -32.696358
-     2   1 0 1     -0.181187      0.000000      4.628275
-     2   0 2 0    -41.493838      0.000000    418.911890
-     2   0 1 1     -2.118781      0.000000     39.666807
-     2   0 0 2    -20.616225      0.000000     22.792847
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -35.991170      0.000000    235.234077
+     2   1 1 0    -12.909227      0.000000    -16.749889
+     2   1 0 1    -25.516765      0.000000    344.095956
+     2   0 2 0   -200.843166      0.000000   2161.134788
+     2   0 1 1    -52.590131      0.000000    338.669563
+     2   0 0 2    -68.800181      0.000000    588.262940
 
                               NWChem Gradients Module
                               -----------------------
@@ -114385,41 +83104,85 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.210950   2.006620   0.002565   -0.001255  -0.052422  -0.015364
-   2 F       0.052079   5.084956   1.271014    0.022719   0.030621   0.047986
-   3 H       0.780181   1.895924   1.683205   -0.012622   0.042692  -0.011317
-   4 H       0.775665   1.755643  -1.786761    0.001441  -0.017627  -0.014293
-   5 H      -2.152644   1.333185  -0.093186   -0.009062  -0.018657  -0.008642
-   6 Cl      0.636251  -3.005755   0.361299   -0.001221   0.015393   0.001631
+   1 C      -0.535428   0.654627  -1.151405    0.045033  -0.015660   0.037737
+   2 F       2.870929  12.205081   6.491349    0.000027   0.000064   0.000062
+   3 H       0.681366   4.538420   1.524509    0.004590   0.021209   0.010396
+   4 H       0.563359   1.021863  -2.914497    0.001184   0.005557  -0.010921
+   5 H      -4.146452  -0.429674  -3.641576   -0.050869  -0.011039  -0.037366
+   6 Cl      2.883617  -6.843037   3.226640    0.000034  -0.000131   0.000093
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
-string: finished bead   4 energy=       -595.686588
- string: running bead                     5
+ string: finished bead   9 energy=       -595.091625
+ string: gmax,grms,xrms,xmax=  0.42892430805595644        6.6364595621036693E-002  0.81599685269788924        8.0357510809746184     
+ string: switching to fixed  point, stepsize=  0.10000000000000001     
+@zts     8   0.815997   8.035751   -595.6511572   -595.4037580   -595.6498342   -595.0916255   -595.4170819    254.2
+ string: Path Energy #                    8
+ string:                     1  -595.65115723478709     
+ string:                     2  -595.27131691259399     
+ string:                     3  -595.56246507514334     
+ string:                     4  -595.55538333120512     
+ string:                     5  -595.55888717668950     
+ string:                     6  -595.40375802720007     
+ string:                     7  -595.26188654277234     
+ string:                     8  -595.16450509941035     
+ string:                     9  -595.09162546819380     
+ string:                    10  -595.64983419772432     
+ string: iteration #                    9
+ string: Fixed Point step
+ string: <g|s>=   7.9276671934986997E-002
+ string: <s|s>=   7.9276671934986997E-002
+ string: running bead                     2
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.49657794    1.05011421   -0.70133385     2.000
+     2    0.00074441    4.26097952    1.58960616     1.720
+     3    0.18633196    2.02263219    0.44116599     1.300
+     4    0.54437507    0.95559242   -2.27293658     1.300
+     5   -2.11764834    0.75504734   -0.18497039     1.300
+     6    0.56866482   -1.27344437    0.66390838     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     17,     0 )       0
+    2 (     24,     0 )       0
+    3 (      2,     0 )       0
+    4 (     13,     0 )       0
+    5 (     11,     0 )       0
+    6 (     24,     0 )       0
+ number of -cosmo- surface points =       91
+ molecular surface =     88.124 angstrom**2
+ molecular volume  =     54.783 angstrom**3
+ G(cav/disp)       =      1.301 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -114428,1363 +83191,6 @@ string: finished bead   4 energy=       -595.686588
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.18059135    1.72866007   -0.01547259     2.000
-     2    0.25484992    5.19176424    1.65136683     1.720
-     3    0.75641477    2.05804360    1.68193595     1.300
-     4    0.78922308    1.73970032   -1.80512405     1.300
-     5   -2.17123757    1.31656495   -0.09298077     1.300
-     6    0.61502200   -2.88023920    0.34586834     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   155 )     155
-    2 (     24,   411 )     411
-    3 (      8,    92 )      92
-    4 (     12,   158 )     158
-    5 (     14,   148 )     148
-    6 (     28,   482 )     482
- number of -cosmo- surface points =      105
- molecular surface =     89.027 angstrom**2
- molecular volume  =     54.705 angstrom**3
- G(cav/disp)       =      1.305 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     251.0s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     251.0s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.911D+04 #integrals = 1.763D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6471961844  4.60D-02  1.20D-02    246.3
-                 2     -595.6473850258  1.58D-03  7.54D-04    246.4
-                 3     -595.6473862915  1.99D-04  1.32D-04    246.4
-                 4     -595.6473864381  3.55D-05  2.29D-05    246.5
-                 5     -595.6473864263  5.81D-06  2.78D-06    246.6
-                 6     -595.6473863636  7.61D-07  3.36D-07    246.7
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6473863636
- (electrostatic) solvation energy =       595.6473863636 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.647386363587
-      One-electron energy =  -1001.735162249728
-      Two-electron energy =    318.850535063927
- Nuclear repulsion energy =     80.730837929669
-             COSMO energy =      6.506402892545
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9985
-    2  -25.9246
-    3  -11.2538
-    4  -10.3877
-    5   -7.8508
-    6   -7.8499
-    7   -7.8499
-    8   -1.3316
-    9   -0.9865
-   10   -0.9248
-   11   -0.6376
-   12   -0.6123
-   13   -0.4348
-   14   -0.4333
-   15   -0.4248
-   16   -0.3821
-   17   -0.3817
-   18   -0.3523
-   19    0.1423
-   20    0.2957
-   21    0.3468
-   22    0.3845
-   23    0.7405
-   24    0.8381
-   25    0.8395
-   26    0.9253
-   27    0.9537
-   28    0.9597
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.331581D+00
-              MO Center=  1.3D-01,  2.7D+00,  8.6D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.811799  2 F  s                 10     -0.251305  2 F  s          
-    11      0.234074  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.864923D-01
-              MO Center=  1.8D-01, -6.8D-01,  1.1D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.455973  6 Cl s                 34      0.430050  6 Cl s          
-    26     -0.374785  6 Cl s                  6      0.339033  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.247843D-01
-              MO Center=  4.3D-02,  1.0D-01,  5.3D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.503083  1 C  s                 34     -0.360519  6 Cl s          
-    30     -0.323862  6 Cl s                 26      0.277307  6 Cl s          
-     2      0.194299  1 C  s                  1     -0.174631  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.375684D-01
-              MO Center=  5.8D-03,  1.1D+00,  2.1D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.346297  1 C  pz                 9      0.259700  1 C  pz         
-    19      0.247226  3 H  s                  3      0.193720  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.123049D-01
-              MO Center= -2.0D-01,  8.8D-01, -2.1D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.347860  1 C  px                 7      0.260737  1 C  px         
-    21      0.229324  4 H  s                 23     -0.228484  5 H  s          
-     5     -0.201777  1 C  pz                22      0.166268  4 H  s          
-    24     -0.165093  5 H  s                  9     -0.151374  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.348337D-01
-              MO Center=  1.5D-01,  1.4D+00,  5.9D-01, r^2= 4.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.386021  2 F  pz                14      0.320089  2 F  pz         
-    32      0.271023  6 Cl py                36      0.237931  6 Cl py         
-    16      0.228301  2 F  px                 8     -0.223769  1 C  py         
-    12      0.189285  2 F  px                17      0.158245  2 F  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.333462D-01
-              MO Center=  1.3D-01,  2.7D+00,  8.5D-01, r^2= 5.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.528690  2 F  px                12      0.436159  2 F  px         
-    18     -0.328690  2 F  pz                14     -0.271232  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.248439D-01
-              MO Center=  1.5D-01,  1.9D+00,  7.0D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.409112  2 F  py                13      0.338363  2 F  py         
-    18     -0.288753  2 F  pz                14     -0.239253  2 F  pz         
-    16     -0.233488  2 F  px                32      0.201726  6 Cl py         
-    36      0.201468  6 Cl py                12     -0.193364  2 F  px         
-
- Vector   16  Occ=2.000000D+00  E=-3.820942D-01
-              MO Center=  3.2D-01, -1.5D+00,  1.9D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.526362  6 Cl pz                33      0.514280  6 Cl pz         
-    29     -0.244440  6 Cl pz                35      0.221526  6 Cl px         
-    31      0.215921  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.817241D-01
-              MO Center=  3.2D-01, -1.5D+00,  1.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.525531  6 Cl px                31      0.514235  6 Cl px         
-    27     -0.244314  6 Cl px                37     -0.219875  6 Cl pz         
-    33     -0.215242  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.523411D-01
-              MO Center=  2.5D-01,  2.6D-01,  4.7D-01, r^2= 5.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.465508  6 Cl py                32      0.419986  6 Cl py         
-    17     -0.376307  2 F  py                13     -0.300276  2 F  py         
-    28     -0.201167  6 Cl py                18     -0.162003  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.423032D-01
-              MO Center= -5.4D-02,  9.5D-01,  8.1D-02, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.714660  1 C  py                 4      0.441113  1 C  py         
-    36      0.277946  6 Cl py                17      0.244936  2 F  py         
-    32      0.180888  6 Cl py                18      0.169800  2 F  pz         
-    15     -0.168802  2 F  s                 13      0.162990  2 F  py         
-
- Vector   20  Occ=0.000000D+00  E= 2.956649D-01
-              MO Center= -2.8D-01,  8.2D-01, -3.8D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.127767  1 C  s                 22     -1.268393  4 H  s          
-    24     -1.254049  5 H  s                 20     -0.572219  3 H  s          
-     9     -0.361122  1 C  pz                 7     -0.184305  1 C  px         
-     1     -0.159718  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.468073D-01
-              MO Center= -3.6D-01,  8.1D-01, -4.9D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.513593  4 H  s                 24     -1.512720  5 H  s          
-     7     -1.213479  1 C  px                 9      0.719761  1 C  pz         
-     3     -0.263935  1 C  px                 8     -0.171386  1 C  py         
-     5      0.155856  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.844840D-01
-              MO Center=  3.6D-01,  1.0D+00,  8.2D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.203517  3 H  s                  9     -1.318516  1 C  pz         
-     7     -0.748086  1 C  px                 6     -0.676871  1 C  s          
-    24     -0.646994  5 H  s                 22     -0.608240  4 H  s          
-     8     -0.249268  1 C  py                 5     -0.218514  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.404841D-01
-              MO Center=  3.7D-01, -1.7D+00,  2.0D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.742002  6 Cl s                 34     -1.610672  6 Cl s          
-    26     -0.413920  6 Cl s                 32     -0.337737  6 Cl py         
-    36      0.303846  6 Cl py                 6     -0.214293  1 C  s          
-     4     -0.159646  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.381299D-01
-              MO Center=  1.7D-01, -9.6D-01,  1.4D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.070528  6 Cl pz                37     -0.957673  6 Cl pz         
-     9     -0.722178  1 C  pz                 5      0.312473  1 C  pz         
-    29     -0.312944  6 Cl pz                21     -0.285043  4 H  s          
-    19      0.230266  3 H  s                 22     -0.182788  4 H  s          
-    20      0.174448  3 H  s                 31     -0.163214  6 Cl px         
-
- Vector   25  Occ=0.000000D+00  E= 8.395225D-01
-              MO Center=  2.8D-01, -9.4D-01,  1.2D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.053869  6 Cl px                35     -0.944325  6 Cl px         
-     7     -0.677534  1 C  px                 3      0.306456  1 C  px         
-    27     -0.307949  6 Cl px                23     -0.299410  5 H  s          
-    32      0.207520  6 Cl py                24     -0.192570  5 H  s          
-    36     -0.186496  6 Cl py                19      0.183146  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 9.253056D-01
-              MO Center=  2.0D-01, -9.5D-01,  8.9D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36     -1.182611  6 Cl py                32      1.128985  6 Cl py         
-    34     -0.490461  6 Cl s                 30      0.448049  6 Cl s          
-     8     -0.323858  1 C  py                28     -0.319792  6 Cl py         
-    21      0.304030  4 H  s                 23      0.294451  5 H  s          
-     9      0.225951  1 C  pz                19      0.179242  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.537216D-01
-              MO Center=  1.2D-01,  3.8D-01,  1.3D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.260619  1 C  px                 3     -0.665473  1 C  px         
-    35     -0.633010  6 Cl px                31      0.575812  6 Cl px         
-    23      0.452170  5 H  s                  9     -0.431905  1 C  pz         
-    21     -0.368568  4 H  s                  5      0.233320  1 C  pz         
-    37      0.232969  6 Cl pz                33     -0.211971  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.597185D-01
-              MO Center= -1.1D-01,  2.7D-01, -6.1D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.354607  1 C  pz                 5     -0.683390  1 C  pz         
-    37     -0.627930  6 Cl pz                33      0.571259  6 Cl pz         
-     7      0.504507  1 C  px                19     -0.420770  3 H  s          
-    21      0.287871  4 H  s                  3     -0.276394  1 C  px         
-    20     -0.258471  3 H  s                 35     -0.233726  6 Cl px         
-
-
- center of mass
- --------------
- x =   0.34136127 y =   0.34518858 z =   0.62420585
-
- moments of inertia (a.u.)
- ------------------
-         874.146565482803          48.610909859058          -0.816819775915
-          48.610909859058          48.026106711839        -113.061482865051
-          -0.816819775915        -113.061482865051         851.657552853397
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.36   1.99  0.43  1.41  1.13  1.40
-    2 F    9     9.67   1.98  0.43  2.45  1.57  3.24
-    3 H    1     0.67   0.47  0.20
-    4 H    1     0.72   0.48  0.25
-    5 H    1     0.72   0.48  0.25
-    6 Cl  17    17.86   2.00  1.96  5.91  1.06  2.94  0.98  3.02
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.834420      0.000000     11.039875
-     1   0 1 0     -0.024167      0.000000     13.248081
-     1   0 0 1     -1.466506      0.000000     20.433059
-
-     2   2 0 0    -19.859254      0.000000     13.119810
-     2   1 1 0      0.735228      0.000000    -20.007807
-     2   1 0 1     -0.443170      0.000000      7.470083
-     2   0 2 0    -44.726937      0.000000    410.543004
-     2   0 1 1     -4.851961      0.000000     60.264671
-     2   0 0 2    -21.369211      0.000000     32.674198
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.180591   1.728660  -0.015473   -0.006129  -0.014990  -0.021417
-   2 F       0.254850   5.191764   1.651367    0.013025   0.011247   0.025502
-   3 H       0.756415   2.058044   1.681936   -0.008407   0.019971  -0.009714
-   4 H       0.789223   1.739700  -1.805124    0.000669  -0.009885  -0.008242
-   5 H      -2.171238   1.316565  -0.092981    0.000448  -0.012773   0.011068
-   6 Cl      0.615022  -2.880239   0.345868    0.000394   0.006430   0.002803
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
-string: finished bead   5 energy=       -595.647386
- string: running bead                     6
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.14703546    1.49068718   -0.01646174     2.000
-     2    0.49433336    5.22022579    2.07910426     1.720
-     3    0.72047283    2.21742057    1.66014903     1.300
-     4    0.78978951    1.73692144   -1.80631118     1.300
-     5   -2.17226958    1.31588148   -0.09323708     1.300
-     6    0.59273068   -2.71398098    0.32679357     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   161 )     161
-    2 (     26,   437 )     437
-    3 (      6,    60 )      60
-    4 (     11,   163 )     163
-    5 (     16,   152 )     152
-    6 (     28,   475 )     475
- number of -cosmo- surface points =      107
- molecular surface =     89.668 angstrom**2
- molecular volume  =     55.159 angstrom**3
- G(cav/disp)       =      1.308 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     252.0s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     252.0s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.914D+04 #integrals = 1.776D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6391499559  4.99D-02  1.38D-02    247.3
-                 2     -595.6393880090  1.48D-03  8.29D-04    247.4
-                 3     -595.6393888125  2.30D-04  1.57D-04    247.5
-                 4     -595.6393898866  4.47D-05  2.85D-05    247.6
-                 5     -595.6393897409  6.54D-06  4.12D-06    247.7
-                 6     -595.6393897641  1.22D-06  6.48D-07    247.7
-                 7     -595.6393897936  2.41D-07  9.11D-08    247.8
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6393897936
- (electrostatic) solvation energy =       595.6393897936 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.639389793644
-      One-electron energy =  -1003.200943157248
-      Two-electron energy =    319.603239874796
- Nuclear repulsion energy =     81.497952558163
-             COSMO energy =      6.460360930646
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0322
-    2  -25.8566
-    3  -11.2408
-    4  -10.4220
-    5   -7.8853
-    6   -7.8836
-    7   -7.8836
-    8   -1.2799
-    9   -1.0191
-   10   -0.9186
-   11   -0.6165
-   12   -0.6082
-   13   -0.4377
-   14   -0.4067
-   15   -0.4050
-   16   -0.3837
-   17   -0.3777
-   18   -0.3400
-   19    0.1340
-   20    0.2989
-   21    0.3461
-   22    0.4213
-   23    0.7363
-   24    0.8196
-   25    0.8235
-   26    0.9069
-   27    0.9576
-   28    0.9714
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.279939D+00
-              MO Center=  2.6D-01,  2.7D+00,  1.1D+00, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.818394  2 F  s                 10     -0.251696  2 F  s          
-    11      0.230588  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.019093D+00
-              MO Center=  2.1D-01, -8.6D-01,  1.2D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.496202  6 Cl s                 34      0.446749  6 Cl s          
-    26     -0.402895  6 Cl s                  6      0.297093  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.185739D-01
-              MO Center= -6.2D-03,  3.0D-01,  7.3D-03, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.554152  1 C  s                 34     -0.320940  6 Cl s          
-    30     -0.278048  6 Cl s                 26      0.237556  6 Cl s          
-     2      0.201261  1 C  s                  1     -0.186488  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.165139D-01
-              MO Center=  3.1D-02,  1.0D+00,  2.4D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.340183  1 C  pz                 9      0.274167  1 C  pz         
-    19      0.242416  3 H  s                  3      0.190798  1 C  px         
-     7      0.154683  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.081564D-01
-              MO Center= -1.9D-01,  7.7D-01, -2.2D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.342466  1 C  px                 7      0.257916  1 C  px         
-    21      0.229628  4 H  s                 23     -0.226683  5 H  s          
-     5     -0.202743  1 C  pz                22      0.170125  4 H  s          
-    24     -0.168702  5 H  s                  9     -0.153465  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.376913D-01
-              MO Center=  2.3D-01, -4.4D-01,  2.7D-01, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.456889  6 Cl py                36      0.417034  6 Cl py         
-    28     -0.217355  6 Cl py                 8     -0.201379  1 C  py         
-    17      0.172980  2 F  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.066628D-01
-              MO Center=  3.1D-01, -1.3D+00,  2.1D-01, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.500645  6 Cl pz                37      0.488515  6 Cl pz         
-    31      0.260326  6 Cl px                35      0.253875  6 Cl px         
-    29     -0.235612  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.049676D-01
-              MO Center=  3.1D-01, -1.4D+00,  1.7D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.503423  6 Cl px                35      0.491877  6 Cl px         
-    33     -0.263745  6 Cl pz                37     -0.257804  6 Cl pz         
-    27     -0.236802  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.837387D-01
-              MO Center=  2.6D-01,  2.7D+00,  1.1D+00, r^2= 5.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.546517  2 F  px                12      0.439659  2 F  px         
-    18     -0.314940  2 F  pz                14     -0.253397  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.777071D-01
-              MO Center=  2.6D-01,  2.6D+00,  1.0D+00, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.478445  2 F  pz                14      0.383692  2 F  pz         
-    16      0.309693  2 F  px                12      0.249697  2 F  px         
-    17     -0.221843  2 F  py                20      0.221721  3 H  s          
-    13     -0.186577  2 F  py                 6     -0.171355  1 C  s          
-
- Vector   18  Occ=2.000000D+00  E=-3.400338D-01
-              MO Center=  2.6D-01,  1.8D+00,  8.6D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.510709  2 F  py                13      0.408438  2 F  py         
-    36     -0.282106  6 Cl py                32     -0.239671  6 Cl py         
-    18      0.215761  2 F  pz                 6      0.214565  1 C  s          
-    14      0.170090  2 F  pz                 9      0.163187  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.340185D-01
-              MO Center=  1.1D-04,  4.5D-01,  5.2D-02, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.770963  1 C  py                36      0.451494  6 Cl py         
-     4      0.422500  1 C  py                 6     -0.299390  1 C  s          
-    32      0.248687  6 Cl py                34      0.181261  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 2.988572D-01
-              MO Center= -3.4D-01,  8.1D-01, -4.4D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.067725  1 C  s                 24     -1.321084  5 H  s          
-    22     -1.306148  4 H  s                  9     -0.488005  1 C  pz         
-    20     -0.392334  3 H  s                  7     -0.304099  1 C  px         
-     1     -0.152634  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.461134D-01
-              MO Center= -3.5D-01,  8.0D-01, -4.9D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.525860  4 H  s                 24     -1.510374  5 H  s          
-     7     -1.232837  1 C  px                 9      0.722676  1 C  pz         
-     3     -0.257486  1 C  px                 8     -0.175636  1 C  py         
-     5      0.151191  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 4.213275D-01
-              MO Center=  3.8D-01,  1.1D+00,  8.8D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.235015  3 H  s                  9     -1.236146  1 C  pz         
-     6     -0.861696  1 C  s                  7     -0.664364  1 C  px         
-    24     -0.485990  5 H  s                 22     -0.471577  4 H  s          
-     8     -0.403926  1 C  py                15     -0.288844  2 F  s          
-    17      0.259423  2 F  py                 5     -0.206226  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.362723D-01
-              MO Center=  3.7D-01, -1.7D+00,  2.0D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.720865  6 Cl s                 34     -1.629661  6 Cl s          
-    32     -0.427901  6 Cl py                26     -0.400774  6 Cl s          
-    36      0.344065  6 Cl py                 6     -0.167041  1 C  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.196358D-01
-              MO Center=  2.3D-01, -1.0D+00,  1.4D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.017100  6 Cl pz                37     -0.907402  6 Cl pz         
-     9     -0.501370  1 C  pz                31      0.403409  6 Cl px         
-    35     -0.357684  6 Cl px                29     -0.296635  6 Cl pz         
-    19      0.277626  3 H  s                  5      0.267393  1 C  pz         
-     7     -0.197998  1 C  px                32      0.178831  6 Cl py         
-
- Vector   25  Occ=0.000000D+00  E= 8.234591D-01
-              MO Center=  2.6D-01, -1.0D+00,  1.5D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.013289  6 Cl px                35     -0.908458  6 Cl px         
-     7     -0.485629  1 C  px                33     -0.427981  6 Cl pz         
-    37      0.384636  6 Cl pz                27     -0.295183  6 Cl px         
-     3      0.253676  1 C  px                23     -0.253627  5 H  s          
-    21      0.228085  4 H  s                  9      0.204280  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 9.068882D-01
-              MO Center=  1.5D-01, -7.0D-01,  6.0D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.311300  6 Cl py                32     -1.058432  6 Cl py         
-    34      0.862620  6 Cl s                  8      0.692577  1 C  py         
-    30     -0.680073  6 Cl s                 28      0.293843  6 Cl py         
-    21     -0.292195  4 H  s                 23     -0.283586  5 H  s          
-     9     -0.255352  1 C  pz                35     -0.222682  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.576156D-01
-              MO Center=  9.9D-02,  3.5D-01,  1.6D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.266851  1 C  px                 3     -0.653585  1 C  px         
-    35     -0.608540  6 Cl px                 9     -0.602511  1 C  pz         
-    31      0.495815  6 Cl px                23      0.455733  5 H  s          
-    21     -0.411455  4 H  s                  5      0.310467  1 C  pz         
-    37      0.294774  6 Cl pz                33     -0.241108  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.713961D-01
-              MO Center= -8.1D-02,  2.0D-01, -9.6D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.316620  1 C  pz                 5     -0.690293  1 C  pz         
-    37     -0.629156  6 Cl pz                 7      0.611018  1 C  px         
-    33      0.510229  6 Cl pz                19     -0.433445  3 H  s          
-     3     -0.345724  1 C  px                35     -0.317170  6 Cl px         
-    21      0.270816  4 H  s                 31      0.260060  6 Cl px         
-
-
- center of mass
- --------------
- x =   0.40131540 y =   0.39818183 z =   0.73181484
-
- moments of inertia (a.u.)
- ------------------
-         855.747146834446          20.769879248922          -6.038545708812
-          20.769879248922          66.971958305503        -155.209222318230
-          -6.038545708812        -155.209222318230         812.742819644887
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.46   1.99  0.42  1.42  1.18  1.45
-    2 F    9     9.78   1.98  0.42  2.47  1.58  3.33
-    3 H    1     0.64   0.43  0.21
-    4 H    1     0.73   0.48  0.25
-    5 H    1     0.73   0.48  0.25
-    6 Cl  17    17.67   2.00  1.96  5.91  1.07  2.94  0.95  2.84
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.919685      0.000000     12.981202
-     1   0 1 0     -1.360550      0.000000     15.058702
-     1   0 0 1     -1.923865      0.000000     23.929259
-
-     2   2 0 0    -19.826225      0.000000     14.163214
-     2   1 1 0     -0.895710      0.000000     -5.326590
-     2   1 0 1     -0.993687      0.000000     12.529391
-     2   0 2 0    -45.747563      0.000000    393.471877
-     2   0 1 1     -7.982171      0.000000     82.876950
-     2   0 0 2    -22.923558      0.000000     46.748743
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.147035   1.490687  -0.016462   -0.002782   0.017266  -0.000605
-   2 F       0.494333   5.220226   2.079104    0.002092   0.000135   0.003854
-   3 H       0.720473   2.217421   1.660149    0.000784  -0.001733   0.000155
-   4 H       0.789790   1.736921  -1.806311    0.002106  -0.002088  -0.005251
-   5 H      -2.172270   1.315881  -0.093237   -0.004700  -0.004142  -0.001362
-   6 Cl      0.592731  -2.713981   0.326794    0.002499  -0.009439   0.003209
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.39   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
-string: finished bead   6 energy=       -595.639390
- string: running bead                     7
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.12879317    1.35534084   -0.01694629     2.000
-     2    0.82158521    5.13187695    2.60883396     1.720
-     3    0.69236138    2.32340670    1.63308407     1.300
-     4    0.77650425    1.72620798   -1.80628383     1.300
-     5   -2.16947473    1.31349797   -0.09759405     1.300
-     6    0.57834038   -2.54758228    0.33231380     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   165 )     165
-    2 (     28,   450 )     450
-    3 (      5,    32 )      32
-    4 (     11,   169 )     169
-    5 (     16,   162 )     162
-    6 (     28,   468 )     468
- number of -cosmo- surface points =      110
- molecular surface =     89.762 angstrom**2
- molecular volume  =     55.234 angstrom**3
- G(cav/disp)       =      1.309 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     253.2s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     253.2s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.902D+04 #integrals = 1.790D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6456133270  4.87D-02  1.31D-02    248.4
-                 2     -595.6458506616  1.92D-03  1.17D-03    248.5
-                 3     -595.6458528447  3.66D-04  2.87D-04    248.6
-                 4     -595.6458532949  7.65D-05  6.00D-05    248.6
-                 5     -595.6458534957  1.55D-05  1.19D-05    248.7
-                 6     -595.6458535559  1.02D-06  5.65D-07    248.8
-                 7     -595.6458535826  4.28D-07  1.81D-07    248.9
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6458535826
- (electrostatic) solvation energy =       595.6458535826 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.645853582619
-      One-electron energy =  -1005.273321620409
-      Two-electron energy =    320.566217958057
- Nuclear repulsion energy =     82.588416590557
-             COSMO energy =      6.472833489176
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0562
-    2  -25.8369
-    3  -11.2206
-    4  -10.4470
-    5   -7.9106
-    6   -7.9081
-    7   -7.9081
-    8   -1.2644
-    9   -1.0478
-   10   -0.9069
-   11   -0.5965
-   12   -0.5948
-   13   -0.4587
-   14   -0.4229
-   15   -0.4203
-   16   -0.3693
-   17   -0.3667
-   18   -0.3347
-   19    0.1491
-   20    0.3053
-   21    0.3476
-   22    0.4638
-   23    0.7334
-   24    0.8129
-   25    0.8166
-   26    0.8837
-   27    0.9628
-   28    0.9828
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.264371D+00
-              MO Center=  4.3D-01,  2.7D+00,  1.4D+00, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.819240  2 F  s                 10     -0.251914  2 F  s          
-    11      0.229988  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.047820D+00
-              MO Center=  2.1D-01, -8.7D-01,  1.2D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.512191  6 Cl s                 34      0.441420  6 Cl s          
-    26     -0.412030  6 Cl s                  6      0.285828  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.069003D-01
-              MO Center= -2.2D-02,  3.4D-01, -1.3D-02, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.584612  1 C  s                 34     -0.311050  6 Cl s          
-    30     -0.263894  6 Cl s                 26      0.223085  6 Cl s          
-     2      0.193288  1 C  s                  1     -0.189016  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-5.964835D-01
-              MO Center= -1.2D-01,  6.9D-01, -2.3D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.298505  1 C  px                 5     -0.246455  1 C  pz         
-    21      0.239398  4 H  s                  7      0.230980  1 C  px         
-    23     -0.198950  5 H  s                  9     -0.197495  1 C  pz         
-    22      0.183682  4 H  s                 24     -0.155267  5 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-5.948108D-01
-              MO Center=  3.0D-03,  9.3D-01,  3.0D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.288552  1 C  pz                 9      0.252356  1 C  pz         
-     3      0.230599  1 C  px                19      0.228776  3 H  s          
-     7      0.195171  1 C  px                23     -0.153283  5 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.586955D-01
-              MO Center=  2.2D-01, -6.7D-01,  1.9D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.480122  6 Cl py                36      0.412187  6 Cl py         
-    28     -0.227632  6 Cl py                 8     -0.207180  1 C  py         
-     4     -0.177896  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.228575D-01
-              MO Center=  3.1D-01, -1.2D+00,  2.2D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.506260  6 Cl pz                37      0.476915  6 Cl pz         
-    31      0.267084  6 Cl px                35      0.251465  6 Cl px         
-    29     -0.236394  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.202706D-01
-              MO Center=  2.8D-01, -1.3D+00,  1.6D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.509139  6 Cl px                35      0.480703  6 Cl px         
-    33     -0.270544  6 Cl pz                37     -0.255466  6 Cl pz         
-    27     -0.237575  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.693017D-01
-              MO Center=  4.3D-01,  2.7D+00,  1.4D+00, r^2= 4.6D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.577365  2 F  px                12      0.460953  2 F  px         
-    18     -0.272181  2 F  pz                14     -0.217945  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.667455D-01
-              MO Center=  4.3D-01,  2.7D+00,  1.4D+00, r^2= 6.6D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.518242  2 F  pz                14      0.410327  2 F  pz         
-    16      0.270112  2 F  px                17     -0.243113  2 F  py         
-    12      0.214759  2 F  px                13     -0.202778  2 F  py         
-    20      0.162233  3 H  s          
-
- Vector   18  Occ=2.000000D+00  E=-3.347375D-01
-              MO Center=  3.8D-01,  2.1D+00,  1.1D+00, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.513448  2 F  py                13      0.415367  2 F  py         
-     6      0.296288  1 C  s                 18      0.235255  2 F  pz         
-     9      0.227936  1 C  pz                20     -0.206174  3 H  s          
-    14      0.189026  2 F  pz                36     -0.177257  6 Cl py         
-     5      0.152318  1 C  pz                32     -0.150436  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 1.491315D-01
-              MO Center=  3.8D-02,  1.5D-01,  4.6D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.831057  1 C  py                36      0.606918  6 Cl py         
-     6     -0.515004  1 C  s                  4      0.385459  1 C  py         
-    34      0.306375  6 Cl s                 32      0.284788  6 Cl py         
-    30      0.155244  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.053458D-01
-              MO Center= -3.6D-01,  8.0D-01, -4.6D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.002134  1 C  s                 24     -1.356244  5 H  s          
-    22     -1.329590  4 H  s                  9     -0.578156  1 C  pz         
-     7     -0.380722  1 C  px                20     -0.270425  3 H  s          
-     8      0.204437  1 C  py                30      0.152281  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.476499D-01
-              MO Center= -3.4D-01,  8.0D-01, -4.9D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.523581  4 H  s                 24     -1.490137  5 H  s          
-     7     -1.233802  1 C  px                 9      0.728393  1 C  pz         
-     3     -0.250909  1 C  px                 8     -0.177484  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.638433D-01
-              MO Center=  3.8D-01,  1.1D+00,  8.6D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.229912  3 H  s                  9     -1.155202  1 C  pz         
-     6     -0.968050  1 C  s                  7     -0.594209  1 C  px         
-     8     -0.540218  1 C  py                15     -0.381141  2 F  s          
-    24     -0.354047  5 H  s                 22     -0.351951  4 H  s          
-    17      0.337309  2 F  py                 5     -0.199844  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.333648D-01
-              MO Center=  3.7D-01, -1.7D+00,  2.0D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.704661  6 Cl s                 34     -1.662415  6 Cl s          
-    32     -0.481281  6 Cl py                26     -0.389157  6 Cl s          
-    36      0.342400  6 Cl py                 8     -0.178479  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.128970D-01
-              MO Center=  2.7D-01, -1.0D+00,  1.9D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.030227  6 Cl pz                37     -0.933701  6 Cl pz         
-    31      0.448481  6 Cl px                35     -0.401917  6 Cl px         
-     9     -0.313700  1 C  pz                29     -0.298798  6 Cl pz         
-    19      0.249708  3 H  s                 36     -0.237383  6 Cl py         
-    32      0.220660  6 Cl py                 5      0.216807  1 C  pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.165536D-01
-              MO Center=  2.7D-01, -1.1D+00,  1.6D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.028844  6 Cl px                35     -0.935510  6 Cl px         
-    33     -0.479866  6 Cl pz                37      0.437208  6 Cl pz         
-     7     -0.339172  1 C  px                27     -0.298142  6 Cl px         
-    23     -0.219499  5 H  s                 21      0.206875  4 H  s          
-     3      0.202937  1 C  px                 9      0.166198  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.837078D-01
-              MO Center=  1.5D-01, -6.8D-01,  7.4D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.427584  6 Cl py                34      1.137555  6 Cl s          
-    32     -1.015495  6 Cl py                 8      0.899611  1 C  py         
-    30     -0.810108  6 Cl s                  4     -0.303250  1 C  py         
-    35     -0.292937  6 Cl px                28      0.280239  6 Cl py         
-     6     -0.240423  1 C  s                 21     -0.230560  4 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.627833D-01
-              MO Center=  7.6D-02,  4.0D-01,  1.6D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.260817  1 C  px                 9     -0.692595  1 C  pz         
-     3     -0.654773  1 C  px                35     -0.565790  6 Cl px         
-    23      0.466553  5 H  s                 21     -0.449191  4 H  s          
-    31      0.405560  6 Cl px                 5      0.358027  1 C  pz         
-    37      0.316865  6 Cl pz                33     -0.228489  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.827620D-01
-              MO Center= -9.2D-02,  2.9D-01, -1.4D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.296526  1 C  pz                 5     -0.707789  1 C  pz         
-     7      0.686969  1 C  px                37     -0.583888  6 Cl pz         
-    19     -0.415675  3 H  s                 33      0.415083  6 Cl pz         
-     3     -0.398917  1 C  px                35     -0.322987  6 Cl px         
-    21      0.300465  4 H  s                 23      0.279667  5 H  s          
-
-
- center of mass
- --------------
- x =   0.48674793 y =   0.43600930 z =   0.87994487
-
- moments of inertia (a.u.)
- ------------------
-         832.143638205838         -11.944269274118         -17.857494115534
-         -11.944269274118          99.942457345049        -198.557659287979
-         -17.857494115534        -198.557659287979         760.617233598902
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.60   1.99  0.39  1.46  1.22  1.54
-    2 F    9     9.81   1.98  0.42  2.47  1.57  3.36
-    3 H    1     0.63   0.41  0.22
-    4 H    1     0.74   0.47  0.26
-    5 H    1     0.74   0.47  0.26
-    6 Cl  17    17.49   2.00  1.96  5.91  1.09  2.95  0.92  2.66
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.091244      0.000000     15.752685
-     1   0 1 0     -2.107643      0.000000     16.373151
-     1   0 0 1     -2.371050      0.000000     28.756369
-
-     2   2 0 0    -20.152714      0.000000     17.649609
-     2   1 1 0     -2.654771      0.000000     11.951275
-     2   1 0 1     -1.970101      0.000000     22.510573
-     2   0 2 0    -44.348532      0.000000    368.483415
-     2   0 1 1    -10.589563      0.000000    106.512088
-     2   0 0 2    -25.191997      0.000000     69.072356
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.128793   1.355341  -0.016946   -0.002243   0.016127  -0.001824
-   2 F       0.821585   5.131877   2.608834   -0.000876   0.002421  -0.001794
-   3 H       0.692361   2.323407   1.633084    0.004090  -0.006528   0.004657
-   4 H       0.776504   1.726208  -1.806284    0.002865   0.001553  -0.003389
-   5 H      -2.169475   1.313498  -0.097594   -0.005711  -0.000756   0.000882
-   6 Cl      0.578340  -2.547582   0.332314    0.001875  -0.012817   0.001467
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.39   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
-string: finished bead   7 energy=       -595.645854
- string: running bead                     8
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.12107379    1.30042755   -0.01789056     2.000
-     2    1.25030710    4.89631185    3.26826277     1.720
-     3    0.68089771    2.34396238    1.61855955     1.300
-     4    0.76645324    1.72140739   -1.80448835     1.300
-     5   -2.15744871    1.31234640   -0.11361915     1.300
-     6    0.58760372   -2.41782267    0.36098064     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   176 )     176
-    2 (     29,   474 )     474
-    3 (      2,     7 )       7
-    4 (     11,   169 )     169
-    5 (     16,   161 )     161
-    6 (     28,   463 )     463
- number of -cosmo- surface points =      107
- molecular surface =     90.744 angstrom**2
- molecular volume  =     55.954 angstrom**3
- G(cav/disp)       =      1.314 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -115841,291 +83247,292 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 110 long, buffer is 107
-rtdb_seq_get: "cosmo:qrawe" is 110 long, buffer is 107
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.873D+04 #integrals = 1.795D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6511024388  3.75D-02  1.35D-02    249.5
-                 2     -595.6512289017  1.26D-03  6.60D-04    249.6
-                 3     -595.6512305746  2.14D-04  1.59D-04    249.6
-                 4     -595.6512308284  3.88D-05  2.98D-05    249.7
-                 5     -595.6512305241  8.50D-06  4.74D-06    249.8
-                 6     -595.6512307295  2.05D-06  1.17D-06    249.9
-                 7     -595.6512307594  3.33D-07  1.51D-07    249.9
+                 1     -595.3661411834  2.93D-01  9.09D-02    254.4
+                 2     -595.3694981370  1.49D-02  5.93D-03    254.5
+                 3     -595.3695262637  1.08D-03  5.26D-04    254.6
+                 4     -595.3695264925  1.62D-04  8.14D-05    254.8
+                 5     -595.3695264978  2.48D-05  1.23D-05    255.0
+                 6     -595.3695264987  3.80D-06  1.85D-06    255.2
+                 7     -595.3695265000  5.76D-07  2.78D-07    255.3
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6512307594
- (electrostatic) solvation energy =       595.6512307594 (******** kcal/mol)
+                 sol phase energy =      -595.3695265000
+ (electrostatic) solvation energy =       595.3695265000 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.651230759353
-      One-electron energy =  -1006.223076000645
-      Two-electron energy =    320.983305836426
- Nuclear repulsion energy =     83.116975435377
-             COSMO energy =      6.471563969489
+         Total SCF energy =   -595.369526500020
+      One-electron energy =  -1058.712839478779
+      Two-electron energy =    347.148534912523
+ Nuclear repulsion energy =    109.171482382556
+             COSMO energy =      7.023295683681
 
-        Time for solution =      0.6s
+        Time for solution =      1.0s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0686
-    2  -25.8265
-    3  -11.2129
-    4  -10.4606
-    5   -7.9243
-    6   -7.9213
-    7   -7.9212
-    8   -1.2529
-    9   -1.0686
-   10   -0.9032
-   11   -0.5945
-   12   -0.5888
-   13   -0.4748
-   14   -0.4303
-   15   -0.4277
-   16   -0.3602
-   17   -0.3595
-   18   -0.3326
-   19    0.1624
-   20    0.3090
-   21    0.3470
-   22    0.4848
-   23    0.7322
-   24    0.8105
-   25    0.8130
-   26    0.8706
-   27    0.9610
-   28    0.9855
+    1 -104.0505
+    2  -25.8156
+    3  -11.0751
+    4  -10.4581
+    5   -7.9230
+    6   -7.9165
+    7   -7.9163
+    8   -1.2805
+    9   -1.2231
+   10   -0.8659
+   11   -0.6927
+   12   -0.6547
+   13   -0.5139
+   14   -0.4157
+   15   -0.4066
+   16   -0.3597
+   17   -0.3572
+   18   -0.2826
+   19    0.3165
+   20    0.3505
+   21    0.3898
+   22    0.5303
+   23    0.7722
+   24    0.8158
+   25    0.8335
+   26    0.8393
+   27    0.9236
+   28    1.0715
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.252855D+00
-              MO Center=  6.6D-01,  2.6D+00,  1.7D+00, r^2= 3.9D-01
+ Vector    8  Occ=2.000000D+00  E=-1.280510D+00
+              MO Center=  3.0D-03,  1.7D+00,  6.4D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.820701  2 F  s                 10     -0.252318  2 F  s          
-    11      0.230233  2 F  s          
+    15      0.701141  2 F  s                 10     -0.217124  2 F  s          
+     6      0.200326  1 C  s                 11      0.197957  2 F  s          
+    30      0.177653  6 Cl s          
 
- Vector    9  Occ=2.000000D+00  E=-1.068580D+00
-              MO Center=  2.1D-01, -8.0D-01,  1.3D-01, r^2= 1.3D+00
+ Vector    9  Occ=2.000000D+00  E=-1.223110D+00
+              MO Center=  3.9D-02,  3.8D-01,  2.3D-01, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.513136  6 Cl s                 34      0.426413  6 Cl s          
-    26     -0.410241  6 Cl s                  6      0.296709  1 C  s          
+     6      0.428460  1 C  s                 30      0.399967  6 Cl s          
+    15     -0.387097  2 F  s                 26     -0.317364  6 Cl s          
+    34      0.212540  6 Cl s          
 
- Vector   10  Occ=2.000000D+00  E=-9.031578D-01
-              MO Center= -1.9D-02,  3.2D-01, -1.3D-02, r^2= 2.0D+00
+ Vector   10  Occ=2.000000D+00  E=-8.659435D-01
+              MO Center=  1.6D-02, -9.4D-04,  7.8D-02, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.594390  1 C  s                 34     -0.320169  6 Cl s          
-    30     -0.271345  6 Cl s                 26      0.226854  6 Cl s          
-     1     -0.187668  1 C  s                  2      0.185883  1 C  s          
+     6      0.557890  1 C  s                 34     -0.519637  6 Cl s          
+    30     -0.392482  6 Cl s                 26      0.315596  6 Cl s          
+     1     -0.160081  1 C  s                  2      0.150825  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-5.944812D-01
-              MO Center= -1.7D-01,  6.2D-01, -2.0D-01, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-6.926631D-01
+              MO Center= -2.1D-01,  3.5D-01, -3.6D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.328209  1 C  px                 7      0.263085  1 C  px         
-    21      0.217062  4 H  s                 23     -0.217685  5 H  s          
-     5     -0.187949  1 C  pz                24     -0.168986  5 H  s          
-    22      0.167973  4 H  s                  9     -0.150919  1 C  pz         
+     3      0.315297  1 C  px                 7      0.258981  1 C  px         
+    23     -0.214021  5 H  s                 21      0.196005  4 H  s          
+     5     -0.184739  1 C  pz                31      0.183494  6 Cl px         
+     9     -0.156391  1 C  pz         
 
- Vector   12  Occ=2.000000D+00  E=-5.888068D-01
-              MO Center=  8.2D-02,  8.4D-01,  2.8D-01, r^2= 1.7D+00
+ Vector   12  Occ=2.000000D+00  E=-6.547355D-01
+              MO Center= -8.9D-02,  5.2D-01, -1.1D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.322025  1 C  pz                 9      0.288605  1 C  pz         
-    19      0.227636  3 H  s                  3      0.170674  1 C  px         
-     7      0.152222  1 C  px         
+     5      0.257075  1 C  pz                19      0.212281  3 H  s          
+     4      0.205308  1 C  py                 9      0.204149  1 C  pz         
+    33      0.196988  6 Cl pz                 8      0.162423  1 C  py         
+    15     -0.155469  2 F  s          
 
- Vector   13  Occ=2.000000D+00  E=-4.747929D-01
-              MO Center=  2.2D-01, -6.9D-01,  1.6D-01, r^2= 2.4D+00
+ Vector   13  Occ=2.000000D+00  E=-5.138727D-01
+              MO Center=  6.2D-02, -5.2D-02,  8.2D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.485019  6 Cl py                36      0.391536  6 Cl py         
-    28     -0.229099  6 Cl py                 8     -0.221988  1 C  py         
-     4     -0.206139  1 C  py         
+    32      0.414384  6 Cl py                34     -0.268510  6 Cl s          
+     4     -0.235604  1 C  py                36      0.229182  6 Cl py         
+    33     -0.205752  6 Cl pz                 8     -0.192503  1 C  py         
+    28     -0.191650  6 Cl py                31     -0.156899  6 Cl px         
+     9      0.154607  1 C  pz         
 
- Vector   14  Occ=2.000000D+00  E=-4.303190D-01
-              MO Center=  3.1D-01, -1.0D+00,  2.5D-01, r^2= 2.0D+00
+ Vector   14  Occ=2.000000D+00  E=-4.157000D-01
+              MO Center=  2.0D-01,  6.2D-02,  3.9D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.503355  6 Cl pz                37      0.465731  6 Cl pz         
-    31      0.269484  6 Cl px                35      0.249117  6 Cl px         
-    29     -0.233935  6 Cl pz         
+    33      0.422209  6 Cl pz                37      0.390983  6 Cl pz         
+    36      0.253943  6 Cl py                32      0.250449  6 Cl py         
+    17      0.210946  2 F  py                29     -0.193932  6 Cl pz         
+    13      0.177700  2 F  py                18      0.176905  2 F  pz         
+    31      0.166839  6 Cl px                35      0.152269  6 Cl px         
 
- Vector   15  Occ=2.000000D+00  E=-4.276986D-01
-              MO Center=  2.8D-01, -1.2D+00,  1.6D-01, r^2= 1.5D+00
+ Vector   15  Occ=2.000000D+00  E=-4.066499D-01
+              MO Center=  2.0D-01, -4.5D-01,  2.5D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.506356  6 Cl px                35      0.470048  6 Cl px         
-    33     -0.277038  6 Cl pz                37     -0.257191  6 Cl pz         
-    27     -0.235198  6 Cl px         
+    31      0.503951  6 Cl px                35      0.489085  6 Cl px         
+    33     -0.254062  6 Cl pz                37     -0.248659  6 Cl pz         
+    27     -0.231588  6 Cl px                 3     -0.151583  1 C  px         
 
- Vector   16  Occ=2.000000D+00  E=-3.601749D-01
-              MO Center=  6.6D-01,  2.6D+00,  1.7D+00, r^2= 4.4D-01
+ Vector   16  Occ=2.000000D+00  E=-3.597091D-01
+              MO Center=  6.7D-04,  2.2D+00,  8.2D-01, r^2= 5.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.587310  2 F  px                12      0.467730  2 F  px         
-    18     -0.259200  2 F  pz                14     -0.207015  2 F  pz         
+    18      0.438327  2 F  pz                14      0.345695  2 F  pz         
+    16     -0.341333  2 F  px                17     -0.313905  2 F  py         
+    12     -0.269835  2 F  px                13     -0.248826  2 F  py         
 
- Vector   17  Occ=2.000000D+00  E=-3.594692D-01
-              MO Center=  6.6D-01,  2.6D+00,  1.7D+00, r^2= 4.8D-01
+ Vector   17  Occ=2.000000D+00  E=-3.571893D-01
+              MO Center=  4.9D-03,  2.2D+00,  8.1D-01, r^2= 6.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.472684  2 F  pz                14      0.373571  2 F  pz         
-    17     -0.366269  2 F  py                13     -0.295978  2 F  py         
-    16      0.232083  2 F  px                12      0.183694  2 F  px         
+    16      0.525827  2 F  px                12      0.419223  2 F  px         
+    20      0.339424  3 H  s                 18      0.278693  2 F  pz         
+     6     -0.224326  1 C  s                 14      0.215320  2 F  pz         
+    17     -0.182918  2 F  py                13     -0.157716  2 F  py         
 
- Vector   18  Occ=2.000000D+00  E=-3.325736D-01
-              MO Center=  5.7D-01,  2.2D+00,  1.5D+00, r^2= 1.9D+00
+ Vector   18  Occ=2.000000D+00  E=-2.826251D-01
+              MO Center=  8.8D-03,  1.4D+00,  5.0D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.459707  2 F  py                13      0.375896  2 F  py         
-     6      0.321643  1 C  s                 18      0.316017  2 F  pz         
-    20     -0.273695  3 H  s                 14      0.258587  2 F  pz         
-     9      0.239306  1 C  pz         
+    17      0.430943  2 F  py                 6      0.369578  1 C  s          
+    13      0.338551  2 F  py                18      0.315107  2 F  pz         
+    36     -0.258675  6 Cl py                14      0.247022  2 F  pz         
+     4      0.223513  1 C  py                 9      0.224496  1 C  pz         
+    32     -0.221009  6 Cl py                 8      0.205423  1 C  py         
 
- Vector   19  Occ=0.000000D+00  E= 1.624320D-01
-              MO Center=  6.1D-02,  1.7D-02,  5.3D-02, r^2= 2.5D+00
+ Vector   19  Occ=0.000000D+00  E= 3.164965D-01
+              MO Center= -1.0D-01,  7.4D-03, -2.4D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.869826  1 C  py                36      0.713552  6 Cl py         
-     6     -0.686894  1 C  s                 34      0.410081  6 Cl s          
-     4      0.357620  1 C  py                32      0.298438  6 Cl py         
-    30      0.153819  6 Cl s          
+     6      2.909172  1 C  s                 34     -1.257635  6 Cl s          
+    24     -1.061635  5 H  s                 22     -0.986481  4 H  s          
+    36     -0.933738  6 Cl py                 8     -0.908861  1 C  py         
+    37      0.652215  6 Cl pz                35      0.458809  6 Cl px         
+    20     -0.201135  3 H  s                  4     -0.191609  1 C  py         
 
- Vector   20  Occ=0.000000D+00  E= 3.090482D-01
-              MO Center= -3.7D-01,  7.9D-01, -4.8D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 3.505133D-01
+              MO Center= -7.6D-03,  3.1D-01, -5.6D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.961558  1 C  s                 24     -1.371737  5 H  s          
-    22     -1.350112  4 H  s                  9     -0.634859  1 C  pz         
-     7     -0.414556  1 C  px                 8      0.252096  1 C  py         
-    20     -0.195246  3 H  s                 30      0.168599  6 Cl s          
+    22      1.386076  4 H  s                  9      1.125123  1 C  pz         
+    34     -0.953751  6 Cl s                 36     -0.865812  6 Cl py         
+     8     -0.733073  1 C  py                24      0.544371  5 H  s          
+    37      0.417423  6 Cl pz                35      0.401030  6 Cl px         
+     7      0.335936  1 C  px                 6     -0.278817  1 C  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.470426D-01
-              MO Center= -3.4D-01,  7.9D-01, -4.9D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.898427D-01
+              MO Center= -7.4D-01,  3.2D-01, -5.1D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.515830  4 H  s                 24     -1.494995  5 H  s          
-     7     -1.240579  1 C  px                 9      0.725513  1 C  pz         
-     3     -0.247525  1 C  px                 8     -0.177761  1 C  py         
+    24      2.476029  5 H  s                  7      1.725573  1 C  px         
+    22     -1.721121  4 H  s                  9     -1.068848  1 C  pz         
+     6     -0.546741  1 C  s                 20      0.225908  3 H  s          
+    37      0.220471  6 Cl pz                 3      0.217640  1 C  px         
+    36     -0.192365  6 Cl py                34     -0.185638  6 Cl s          
 
- Vector   22  Occ=0.000000D+00  E= 4.848226D-01
-              MO Center=  3.5D-01,  1.2D+00,  8.3D-01, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 5.303382D-01
+              MO Center=  1.3D-01,  6.6D-01,  1.7D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.166396  3 H  s                  9     -1.111695  1 C  pz         
-     6     -0.976533  1 C  s                  8     -0.568531  1 C  py         
-     7     -0.565021  1 C  px                15     -0.371471  2 F  s          
-    17      0.308003  2 F  py                24     -0.300944  5 H  s          
-    22     -0.297267  4 H  s                  5     -0.203251  1 C  pz         
+    20      3.223141  3 H  s                  6     -1.985149  1 C  s          
+     9     -1.224876  1 C  pz                 8     -1.128848  1 C  py         
+     7     -0.917267  1 C  px                30     -0.593299  6 Cl s          
+    15     -0.555321  2 F  s                 24     -0.554986  5 H  s          
+    34      0.544714  6 Cl s                 17      0.309353  2 F  py         
 
- Vector   23  Occ=0.000000D+00  E= 7.321502D-01
-              MO Center=  3.8D-01, -1.6D+00,  2.3D-01, r^2= 2.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.722005D-01
+              MO Center=  3.6D-01, -8.6D-01,  3.9D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.697571  6 Cl s                 34     -1.696368  6 Cl s          
-    32     -0.502913  6 Cl py                26     -0.382214  6 Cl s          
-    36      0.322110  6 Cl py                 8     -0.237842  1 C  py         
-    28      0.151971  6 Cl py         
+    34      0.932992  6 Cl s                 32      0.861549  6 Cl py         
+    30     -0.831305  6 Cl s                 36     -0.771447  6 Cl py         
+     8      0.460347  1 C  py                33     -0.383955  6 Cl pz         
+    31     -0.342568  6 Cl px                 6      0.324858  1 C  s          
+    37      0.326238  6 Cl pz                35      0.316210  6 Cl px         
 
- Vector   24  Occ=0.000000D+00  E= 8.105035D-01
-              MO Center=  2.9D-01, -1.1D+00,  2.1D-01, r^2= 2.3D+00
+ Vector   24  Occ=0.000000D+00  E= 8.158114D-01
+              MO Center=  1.2D-01, -7.3D-01,  1.8D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.041267  6 Cl pz                37     -0.955376  6 Cl pz         
-    31      0.452641  6 Cl px                35     -0.409076  6 Cl px         
-    29     -0.300824  6 Cl pz                36     -0.288087  6 Cl py         
-    32      0.260337  6 Cl py                 9     -0.229867  1 C  pz         
-    19      0.230881  3 H  s                  5      0.182184  1 C  pz         
+    37     -1.065627  6 Cl pz                34      1.041809  6 Cl s          
+    33      0.895801  6 Cl pz                30     -0.737814  6 Cl s          
+    35     -0.633593  6 Cl px                31      0.514301  6 Cl px         
+    20     -0.414107  3 H  s                 32      0.412728  6 Cl py         
+    24     -0.353610  5 H  s                 22     -0.284624  4 H  s          
 
- Vector   25  Occ=0.000000D+00  E= 8.129998D-01
-              MO Center=  2.8D-01, -1.1D+00,  1.7D-01, r^2= 2.3D+00
+ Vector   25  Occ=0.000000D+00  E= 8.334585D-01
+              MO Center=  3.6D-01, -6.7D-01,  3.1D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.041217  6 Cl px                35     -0.956803  6 Cl px         
-    33     -0.491567  6 Cl pz                37      0.452769  6 Cl pz         
-    27     -0.300694  6 Cl px                 7     -0.270662  1 C  px         
-    23     -0.203918  5 H  s                 21      0.191992  4 H  s          
-     3      0.175902  1 C  px                32      0.163558  6 Cl py         
+    35     -1.102189  6 Cl px                31      1.027470  6 Cl px         
+    37      0.709927  6 Cl pz                33     -0.620165  6 Cl pz         
+    24     -0.351715  5 H  s                 22      0.340650  4 H  s          
+    27     -0.290824  6 Cl px                 9     -0.191506  1 C  pz         
+    29      0.173730  6 Cl pz                36     -0.166500  6 Cl py         
 
- Vector   26  Occ=0.000000D+00  E= 8.705843D-01
-              MO Center=  1.8D-01, -7.1D-01,  1.0D-01, r^2= 3.0D+00
+ Vector   26  Occ=0.000000D+00  E= 8.393030D-01
+              MO Center= -3.6D-01,  1.8D-01, -3.3D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.497495  6 Cl py                34      1.286445  6 Cl s          
-    32     -1.000669  6 Cl py                 8      0.982443  1 C  py         
-    30     -0.864210  6 Cl s                 35     -0.341699  6 Cl px         
-     6     -0.317510  1 C  s                  4     -0.311810  1 C  py         
-    28      0.276719  6 Cl py                31      0.246118  6 Cl px         
+    34      1.643415  6 Cl s                 30     -1.196864  6 Cl s          
+    20     -0.826664  3 H  s                  8      0.746798  1 C  py         
+     7      0.645789  1 C  px                36      0.622335  6 Cl py         
+     9      0.544840  1 C  pz                24     -0.467204  5 H  s          
+    22     -0.449705  4 H  s                 23      0.404598  5 H  s          
 
- Vector   27  Occ=0.000000D+00  E= 9.610252D-01
-              MO Center=  6.6D-02,  4.3D-01,  1.5D-01, r^2= 2.6D+00
+ Vector   27  Occ=0.000000D+00  E= 9.235848D-01
+              MO Center=  3.4D-01,  5.4D-01,  2.2D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.266040  1 C  px                 9     -0.707222  1 C  pz         
-     3     -0.659263  1 C  px                35     -0.554585  6 Cl px         
-    23      0.476773  5 H  s                 21     -0.463086  4 H  s          
-     5      0.367101  1 C  pz                31      0.362595  6 Cl px         
-    37      0.314214  6 Cl pz                33     -0.206752  6 Cl pz         
+    20      1.984766  3 H  s                 34     -1.476174  6 Cl s          
+    36     -1.137778  6 Cl py                30      0.959502  6 Cl s          
+     7      0.735539  1 C  px                 6     -0.565925  1 C  s          
+    15     -0.480476  2 F  s                 32      0.471958  6 Cl py         
+     4     -0.402606  1 C  py                19     -0.397517  3 H  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.855131D-01
-              MO Center= -1.0D-01,  3.5D-01, -1.5D-01, r^2= 2.5D+00
+ Vector   28  Occ=0.000000D+00  E= 1.071474D+00
+              MO Center= -1.2D-01,  6.5D-01, -5.6D-02, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.313549  1 C  pz                 5     -0.722369  1 C  pz         
-     7      0.713296  1 C  px                37     -0.553947  6 Cl pz         
-     3     -0.410956  1 C  px                19     -0.404040  3 H  s          
-    33      0.354808  6 Cl pz                21      0.321814  4 H  s          
-    23      0.308224  5 H  s                 35     -0.303575  6 Cl px         
+     9     -1.597958  1 C  pz                 7      1.565161  1 C  px         
+    20     -0.976062  3 H  s                 34      0.926778  6 Cl s          
+    24      0.918051  5 H  s                 22     -0.893623  4 H  s          
+     5      0.655556  1 C  pz                36      0.650223  6 Cl py         
+     8      0.597155  1 C  py                21     -0.541769  4 H  s          
 
 
  center of mass
  --------------
- x =   0.61070703 y =   0.42757255 z =   1.07548171
+ x =   0.18180658 y =   0.76509942 z =   0.62280195
 
  moments of inertia (a.u.)
  ------------------
-         811.457036389685         -46.805557297719         -39.727596798386
-         -46.805557297719         155.597538328556        -242.038636825850
-         -39.727596798386        -242.038636825850         699.797066114810
+         428.105623180083          41.824401805675          -8.822687430257
+          41.824401805675          64.838972764356         -55.974367516850
+          -8.822687430257         -55.974367516850         396.946824843624
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.69   1.99  0.37  1.49  1.24  1.59
-    2 F    9     9.81   1.98  0.42  2.47  1.57  3.36
-    3 H    1     0.64   0.40  0.24
-    4 H    1     0.74   0.47  0.27
-    5 H    1     0.74   0.47  0.27
-    6 Cl  17    17.38   2.00  1.96  5.91  1.10  2.97  0.90  2.55
+    1 C    6     7.04   1.99  0.39  1.92  1.22  1.52
+    2 F    9     9.81   1.98  0.42  2.49  1.56  3.36
+    3 H    1     0.56   0.53  0.04
+    4 H    1     0.76   0.51  0.26
+    5 H    1     0.75   0.55  0.20
+    6 Cl  17    17.08   2.00  1.96  5.91  1.11  3.13  0.86  2.11
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -116134,19 +83541,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -1.413546      0.000000     19.805487
-     1   0 1 0     -2.383265      0.000000     16.144103
-     1   0 0 1     -2.964545      0.000000     35.144144
+     1   1 0 0     -0.298508      0.000000      5.307593
+     1   0 1 0     -2.728468      0.000000     26.734219
+     1   0 0 1     -1.609190      0.000000     19.368154
 
-     2   2 0 0    -20.876243      0.000000     25.732749
-     2   1 1 0     -4.478433      0.000000     30.084145
-     2   1 0 1     -3.658296      0.000000     40.360062
-     2   0 2 0    -41.998516      0.000000    335.470885
-     2   0 1 1    -13.081645      0.000000    129.583405
-     2   0 0 2    -28.581504      0.000000    104.239836
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -19.127520      0.000000     11.792496
+     2   1 1 0      0.583427      0.000000    -16.112848
+     2   1 0 1     -0.899751      0.000000      7.755030
+     2   0 2 0    -35.765611      0.000000    203.162481
+     2   0 1 1     -4.964155      0.000000     40.748627
+     2   0 0 2    -21.724536      0.000000     38.581091
 
                               NWChem Gradients Module
                               -----------------------
@@ -116163,3191 +83567,75 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.121074   1.300428  -0.017891   -0.001198   0.004863  -0.001101
-   2 F       1.250307   4.896312   3.268263   -0.000536   0.006001  -0.000106
-   3 H       0.680898   2.343962   1.618560    0.002748  -0.005010   0.003220
-   4 H       0.766453   1.721407  -1.804488    0.002244   0.001865  -0.002162
-   5 H      -2.157449   1.312346  -0.113619   -0.003259   0.000211   0.001062
-   6 Cl      0.587604  -2.417823   0.360981    0.000002  -0.007930  -0.000914
+   1 C      -0.496578   1.050114  -0.701334    0.008941   0.038671   0.243482
+   2 F       0.000744   4.260980   1.589606   -0.006934  -0.093842  -0.067289
+   3 H       0.186332   2.022632   0.441166   -0.080281  -0.217193  -0.118056
+   4 H       0.544375   0.955592  -2.272937    0.009577  -0.033290   0.091099
+   5 H      -2.117648   0.755047  -0.184970    0.210204  -0.024933   0.011205
+   6 Cl      0.568665  -1.273444   0.663908   -0.141506   0.330587  -0.160441
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
-string: finished bead   8 energy=       -595.651231
- string: running bead                     9
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.12085206    1.30060056   -0.01777852     2.000
-     2    1.69143872    4.60973613    3.95514664     1.720
-     3    0.66934874    2.33603648    1.60186225     1.300
-     4    0.75321466    1.71600685   -1.80820939     1.300
-     5   -2.15301529    1.30937056   -0.12611168     1.300
-     6    0.64670242   -2.31158403    0.45123783     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   194 )     194
-    2 (     29,   493 )     493
-    3 (      0,     0 )       0
-    4 (     11,   169 )     169
-    5 (     16,   157 )     157
-    6 (     28,   459 )     459
- number of -cosmo- surface points =      104
- molecular surface =     92.567 angstrom**2
- molecular volume  =     57.145 angstrom**3
- G(cav/disp)       =      1.323 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     255.3s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     255.3s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 107 long, buffer is 104
-rtdb_seq_get: "cosmo:qrawe" is 107 long, buffer is 104
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.821D+04 #integrals = 1.772D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6524558887  3.04D-02  1.02D-02    250.5
-                 2     -595.6525438806  7.43D-04  2.54D-04    250.6
-                 3     -595.6525441304  7.97D-05  3.71D-05    250.7
-                 4     -595.6525440170  1.14D-05  5.46D-06    250.8
-                 5     -595.6525441776  2.60D-06  1.39D-06    250.8
-                 6     -595.6525443099  1.79D-06  1.07D-06    250.9
-                 7     -595.6525443003  1.16D-06  8.69D-07    251.0
-                 8     -595.6525443041  4.86D-07  3.61D-07    251.1
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6525443041
- (electrostatic) solvation energy =       595.6525443041 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.652544304143
-      One-electron energy =  -1005.426743749830
-      Two-electron energy =    320.545179590740
- Nuclear repulsion energy =     82.763964204248
-             COSMO energy =      6.465055650698
-
-        Time for solution =      0.7s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0756
-    2  -25.8141
-    3  -11.2180
-    4  -10.4683
-    5   -7.9320
-    6   -7.9288
-    7   -7.9287
-    8   -1.2390
-    9   -1.0822
-   10   -0.9075
-   11   -0.5996
-   12   -0.5957
-   13   -0.4848
-   14   -0.4337
-   15   -0.4323
-   16   -0.3491
-   17   -0.3490
-   18   -0.3298
-   19    0.1659
-   20    0.3089
-   21    0.3438
-   22    0.4658
-   23    0.7304
-   24    0.8090
-   25    0.8099
-   26    0.8644
-   27    0.9550
-   28    0.9785
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.239037D+00
-              MO Center=  8.9D-01,  2.4D+00,  2.1D+00, r^2= 3.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.825755  2 F  s                 10     -0.253006  2 F  s          
-    11      0.230086  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.082204D+00
-              MO Center=  2.3D-01, -7.2D-01,  1.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.509247  6 Cl s                 34      0.412301  6 Cl s          
-    26     -0.405491  6 Cl s                  6      0.311563  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.075203D-01
-              MO Center= -1.5D-03,  3.0D-01,  6.3D-03, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.592064  1 C  s                 34     -0.331696  6 Cl s          
-    30     -0.283613  6 Cl s                 26      0.235396  6 Cl s          
-     1     -0.185746  1 C  s                  2      0.182910  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-5.995776D-01
-              MO Center= -1.5D-01,  6.0D-01, -2.0D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.323210  1 C  px                 7      0.262577  1 C  px         
-    21      0.217349  4 H  s                 23     -0.212196  5 H  s          
-     5     -0.196288  1 C  pz                22      0.163284  4 H  s          
-     9     -0.160625  1 C  pz                24     -0.160139  5 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-5.956779D-01
-              MO Center=  6.0D-02,  7.5D-01,  2.4D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.321345  1 C  pz                 9      0.286232  1 C  pz         
-    19      0.230705  3 H  s                  3      0.181261  1 C  px         
-     7      0.160434  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.847692D-01
-              MO Center=  2.3D-01, -6.7D-01,  1.8D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.481107  6 Cl py                36      0.372412  6 Cl py         
-     8     -0.235767  1 C  py                28     -0.226725  6 Cl py         
-     4     -0.224483  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.336696D-01
-              MO Center=  3.4D-01, -1.0D+00,  2.8D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.500865  6 Cl pz                37      0.459522  6 Cl pz         
-    31      0.270278  6 Cl px                35      0.247887  6 Cl px         
-    29     -0.232125  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.322638D-01
-              MO Center=  3.0D-01, -1.1D+00,  2.0D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.502719  6 Cl px                35      0.462300  6 Cl px         
-    33     -0.284465  6 Cl pz                37     -0.261592  6 Cl pz         
-    27     -0.232926  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.490872D-01
-              MO Center=  8.9D-01,  2.4D+00,  2.1D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.579637  2 F  px                12      0.460605  2 F  px         
-    18     -0.279356  2 F  pz                14     -0.222142  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.489732D-01
-              MO Center=  8.9D-01,  2.4D+00,  2.1D+00, r^2= 4.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.481661  2 F  py                13      0.383651  2 F  py         
-    18     -0.374388  2 F  pz                14     -0.296596  2 F  pz         
-    16     -0.206401  2 F  px                12     -0.163604  2 F  px         
-
- Vector   18  Occ=2.000000D+00  E=-3.298303D-01
-              MO Center=  8.1D-01,  2.2D+00,  1.9D+00, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.404383  2 F  pz                17      0.385775  2 F  py         
-    14      0.330467  2 F  pz                20     -0.317586  3 H  s          
-    13      0.314728  2 F  py                 6      0.310486  1 C  s          
-     9      0.215564  1 C  pz                16      0.174098  2 F  px         
-
- Vector   19  Occ=0.000000D+00  E= 1.659221D-01
-              MO Center=  8.2D-02, -2.2D-02,  7.4D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.878815  1 C  py                 6     -0.786940  1 C  s          
-    36      0.762009  6 Cl py                34      0.466719  6 Cl s          
-     4      0.343075  1 C  py                32      0.303309  6 Cl py         
-     7     -0.166337  1 C  px                35     -0.160857  6 Cl px         
-
- Vector   20  Occ=0.000000D+00  E= 3.089223D-01
-              MO Center= -3.7D-01,  7.9D-01, -4.9D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.953551  1 C  s                 24     -1.375358  5 H  s          
-    22     -1.356047  4 H  s                  9     -0.648953  1 C  pz         
-     7     -0.422919  1 C  px                 8      0.260237  1 C  py         
-    20     -0.181802  3 H  s                 30      0.176501  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.437737D-01
-              MO Center= -3.4D-01,  7.8D-01, -4.9D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.514822  4 H  s                 24     -1.497234  5 H  s          
-     7     -1.241899  1 C  px                 9      0.725049  1 C  pz         
-     3     -0.245744  1 C  px                 8     -0.176394  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.658148D-01
-              MO Center=  3.4D-01,  1.2D+00,  8.1D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.071948  3 H  s                  9     -1.095479  1 C  pz         
-     6     -0.930501  1 C  s                  7     -0.556591  1 C  px         
-     8     -0.540332  1 C  py                22     -0.312208  4 H  s          
-    24     -0.312033  5 H  s                 15     -0.276905  2 F  s          
-     5     -0.211562  1 C  pz                17      0.211838  2 F  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.304326D-01
-              MO Center=  4.2D-01, -1.6D+00,  2.9D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34     -1.716185  6 Cl s                 30      1.696580  6 Cl s          
-    32     -0.503915  6 Cl py                26     -0.379567  6 Cl s          
-    36      0.305229  6 Cl py                 8     -0.260296  1 C  py         
-    28      0.152507  6 Cl py         
-
- Vector   24  Occ=0.000000D+00  E= 8.089580D-01
-              MO Center=  3.2D-01, -1.0D+00,  2.5D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.011245  6 Cl pz                37     -0.932152  6 Cl pz         
-    31      0.507634  6 Cl px                35     -0.461945  6 Cl px         
-    36     -0.326376  6 Cl py                32      0.306612  6 Cl py         
-    29     -0.291591  6 Cl pz                19      0.221201  3 H  s          
-     9     -0.210672  1 C  pz                 5      0.159126  1 C  pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.098733D-01
-              MO Center=  3.0D-01, -1.0D+00,  2.1D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.014687  6 Cl px                35     -0.936748  6 Cl px         
-    33     -0.554546  6 Cl pz                37      0.512638  6 Cl pz         
-    27     -0.292588  6 Cl px                 7     -0.247843  1 C  px         
-    23     -0.196861  5 H  s                 21      0.193533  4 H  s          
-     3      0.165308  1 C  px                29      0.159898  6 Cl pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.644445D-01
-              MO Center=  2.2D-01, -7.1D-01,  1.5D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.518032  6 Cl py                34      1.341217  6 Cl s          
-     8      1.000157  1 C  py                32     -0.993103  6 Cl py         
-    30     -0.877103  6 Cl s                 35     -0.378765  6 Cl px         
-     6     -0.349421  1 C  s                  4     -0.306946  1 C  py         
-    37     -0.281659  6 Cl pz                28      0.275350  6 Cl py         
-
- Vector   27  Occ=0.000000D+00  E= 9.550161D-01
-              MO Center=  6.9D-02,  4.5D-01,  1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.269093  1 C  px                 9     -0.712010  1 C  pz         
-     3     -0.660117  1 C  px                35     -0.558467  6 Cl px         
-    23      0.475778  5 H  s                 21     -0.466274  4 H  s          
-     5      0.369417  1 C  pz                31      0.351643  6 Cl px         
-    37      0.315217  6 Cl pz                33     -0.198757  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.784717D-01
-              MO Center= -9.8D-02,  3.7D-01, -1.4D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.352747  1 C  pz                 7      0.728161  1 C  px         
-     5     -0.720964  1 C  pz                37     -0.543088  6 Cl pz         
-    19     -0.437738  3 H  s                  3     -0.399800  1 C  px         
-    33      0.328209  6 Cl pz                21      0.313525  4 H  s          
-    23      0.301116  5 H  s                 35     -0.288354  6 Cl px         
-
-
- center of mass
- --------------
- x =   0.76188034 y =   0.40229682 z =   1.30991990
-
- moments of inertia (a.u.)
- ------------------
-         801.727658470581         -72.862362808671         -68.456160843050
-         -72.862362808671         226.638666293864        -273.750909445239
-         -68.456160843050        -273.750909445239         644.693821116518
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.71   1.99  0.37  1.51  1.24  1.60
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.38
-    3 H    1     0.68   0.42  0.26
-    4 H    1     0.73   0.47  0.26
-    5 H    1     0.73   0.47  0.26
-    6 Cl  17    17.32   2.00  1.96  5.91  1.10  2.97  0.90  2.48
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.843663      0.000000     24.761325
-     1   0 1 0     -2.466911      0.000000     15.355714
-     1   0 0 1     -3.701460      0.000000     42.828233
-
-     2   2 0 0    -21.964942      0.000000     38.596959
-     2   1 1 0     -6.131681      0.000000     43.854325
-     2   1 0 1     -6.032496      0.000000     65.164522
-     2   0 2 0    -39.776420      0.000000    302.350726
-     2   0 1 1    -15.411592      0.000000    146.692626
-     2   0 0 2    -33.070201      0.000000    150.103514
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.120852   1.300601  -0.017779   -0.000668  -0.000588  -0.001529
-   2 F       1.691439   4.609736   3.955147    0.002095   0.007577   0.006024
-   3 H       0.669349   2.336036   1.601862    0.000437  -0.003178  -0.000677
-   4 H       0.753215   1.716007  -1.808209    0.000861   0.000319  -0.001916
-   5 H      -2.153015   1.309371  -0.126112   -0.002070  -0.000201  -0.000099
-   6 Cl      0.646702  -2.311584   0.451238   -0.000656  -0.003929  -0.001803
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
-string: finished bead   9 energy=       -595.652544
- string: sum0,sum0_old=   2.6997128646317353E-002   2.3919654629119907E-002                    1 F   5.0000000000000003E-002                    3
- string: s=g
- string: running bead                     2
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.24536585    2.29996473    0.02170617     2.000
-     2   -0.42494267    4.96094190    0.36739140     1.720
-     3    0.80624903    1.78853203    1.67734204     1.300
-     4    0.77215682    1.75176129   -1.68215596     1.300
-     5   -2.06955676    1.35316056   -0.01498854     1.300
-     6    0.58795446   -3.41155763    0.29722357     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   171 )     171
-    2 (     23,   358 )     358
-    3 (     10,   134 )     134
-    4 (     10,   143 )     143
-    5 (     14,   136 )     136
-    6 (     28,   507 )     507
- number of -cosmo- surface points =      105
- molecular surface =     89.766 angstrom**2
- molecular volume  =     55.403 angstrom**3
- G(cav/disp)       =      1.309 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     256.5s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     256.5s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.820D+04 #integrals = 1.683D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7573676834  4.49D-02  1.45D-02    251.7
-                 2     -595.7575332361  1.65D-03  4.88D-04    251.8
-                 3     -595.7575334880  1.68D-04  7.33D-05    251.9
-                 4     -595.7575336061  2.78D-05  1.18D-05    251.9
-                 5     -595.7575336630  4.33D-06  1.81D-06    252.0
-                 6     -595.7575336099  7.57D-07  2.56D-07    252.1
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7575336099
- (electrostatic) solvation energy =       595.7575336099 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.757533609899
-      One-electron energy =  -1003.228443735074
-      Two-electron energy =    319.045588350491
- Nuclear repulsion energy =     81.884258791062
-             COSMO energy =      6.541062983621
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9722
-    2  -26.1088
-    3  -11.2222
-    4  -10.3611
-    5   -7.8240
-    6   -7.8240
-    7   -7.8239
-    8   -1.5371
-    9   -0.9469
-   10   -0.9233
-   11   -0.6628
-   12   -0.6532
-   13   -0.6212
-   14   -0.5025
-   15   -0.5017
-   16   -0.3625
-   17   -0.3624
-   18   -0.3589
-   19    0.3031
-   20    0.3420
-   21    0.3646
-   22    0.3878
-   23    0.7440
-   24    0.8688
-   25    0.8728
-   26    0.8828
-   27    0.9593
-   28    0.9628
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    9  Occ=2.000000D+00  E=-9.468544D-01
-              MO Center=  2.0D-01, -1.0D+00,  1.3D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.483495  6 Cl s                 30      0.479075  6 Cl s          
-    26     -0.400916  6 Cl s                  6      0.274962  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.232548D-01
-              MO Center= -1.6D-02,  5.2D-01,  6.7D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.500880  1 C  s                 34     -0.293473  6 Cl s          
-    30     -0.278169  6 Cl s                 15     -0.246883  2 F  s          
-    26      0.235755  6 Cl s                  2      0.183979  1 C  s          
-     1     -0.173544  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.627581D-01
-              MO Center= -1.7D-01,  1.9D+00,  1.2D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.332009  2 F  pz                14      0.308748  2 F  pz         
-     5      0.224049  1 C  pz                16      0.222201  2 F  px         
-     9      0.208388  1 C  pz                12      0.205880  2 F  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.532160D-01
-              MO Center= -2.1D-01,  2.0D+00,  6.0D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.366559  2 F  px                12      0.340088  2 F  px         
-    18     -0.224027  2 F  pz                 7      0.220475  1 C  px         
-     3      0.212271  1 C  px                14     -0.207788  2 F  pz         
-
- Vector   13  Occ=2.000000D+00  E=-6.212352D-01
-              MO Center= -1.7D-01,  2.1D+00,  1.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.462050  2 F  py                13      0.389568  2 F  py         
-     4     -0.266373  1 C  py                18      0.174158  2 F  pz         
-    14      0.152584  2 F  pz         
-
- Vector   14  Occ=2.000000D+00  E=-5.024994D-01
-              MO Center= -3.0D-01,  1.6D+00,  2.6D-02, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.424165  2 F  px                12      0.355205  2 F  px         
-     3     -0.304561  1 C  px                24      0.248128  5 H  s          
-    23      0.225523  5 H  s                  7     -0.163694  1 C  px         
-    22     -0.161448  4 H  s          
-
- Vector   15  Occ=2.000000D+00  E=-5.017214D-01
-              MO Center=  7.9D-03,  1.7D+00,  1.5D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.419076  2 F  pz                14      0.351595  2 F  pz         
-     5     -0.302944  1 C  pz                19     -0.217043  3 H  s          
-    20     -0.207492  3 H  s                 22      0.191293  4 H  s          
-     9     -0.172070  1 C  pz                21      0.172786  4 H  s          
-
- Vector   16  Occ=2.000000D+00  E=-3.625276D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.580169  6 Cl pz                33      0.548982  6 Cl pz         
-    29     -0.262799  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.623532D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.581175  6 Cl px                31      0.550296  6 Cl px         
-    27     -0.263388  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.589188D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.6D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.575281  6 Cl py                32      0.552470  6 Cl py         
-    28     -0.263578  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 3.030693D-01
-              MO Center= -3.9D-02,  9.8D-01,  1.0D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.843017  1 C  s                 20     -1.173850  3 H  s          
-    22     -0.945275  4 H  s                 24     -0.938643  5 H  s          
-     8     -0.892982  1 C  py                15      0.271366  2 F  s          
-     4     -0.210391  1 C  py                 7      0.179357  1 C  px         
-
- Vector   20  Occ=0.000000D+00  E= 3.420341D-01
-              MO Center= -2.1D-01,  1.0D+00, -2.7D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.066390  1 C  s                 22     -1.017012  4 H  s          
-    24     -0.909709  5 H  s                  9     -0.830437  1 C  pz         
-    20      0.782779  3 H  s                  7     -0.477669  1 C  px         
-    15     -0.399335  2 F  s                  8      0.339467  1 C  py         
-    17      0.336906  2 F  py                 5     -0.184482  1 C  pz         
-
- Vector   21  Occ=0.000000D+00  E= 3.646067D-01
-              MO Center= -3.7D-01,  8.4D-01, -3.7D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.505459  5 H  s                 22      1.412216  4 H  s          
-     7     -1.191643  1 C  px                 9      0.639896  1 C  pz         
-     3     -0.285552  1 C  px                 8     -0.161300  1 C  py         
-    16      0.158508  2 F  px                 5      0.154652  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.877926D-01
-              MO Center=  2.2D-01,  1.1D+00,  5.7D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.535366  3 H  s                  9     -0.945138  1 C  pz         
-     6     -0.866788  1 C  s                  8     -0.634742  1 C  py         
-    15      0.536006  2 F  s                  7     -0.447021  1 C  px         
-    22     -0.417522  4 H  s                 17     -0.414606  2 F  py         
-    24     -0.381844  5 H  s                  5     -0.206025  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.440085D-01
-              MO Center=  2.9D-01, -1.7D+00,  1.4D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.745115  6 Cl s                 34     -1.609424  6 Cl s          
-    26     -0.416600  6 Cl s                  6     -0.397269  1 C  s          
-     4     -0.258715  1 C  py                32     -0.197647  6 Cl py         
-    20      0.187284  3 H  s                 36      0.177786  6 Cl py         
-     8      0.150311  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.688256D-01
-              MO Center=  2.6D-01, -1.5D+00,  1.6D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.835693  6 Cl pz                31      0.809845  6 Cl px         
-    37      0.772455  6 Cl pz                35     -0.748978  6 Cl px         
-     9      0.361034  1 C  pz                 7     -0.345825  1 C  px         
-    21      0.247897  4 H  s                 29      0.242881  6 Cl pz         
-    27     -0.235338  6 Cl px                23     -0.160936  5 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.727911D-01
-              MO Center=  2.8D-01, -1.5D+00,  1.4D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.856629  6 Cl px                33      0.805425  6 Cl pz         
-    35     -0.793521  6 Cl px                37     -0.747043  6 Cl pz         
-     9     -0.346079  1 C  pz                 7     -0.337282  1 C  px         
-    27     -0.248802  6 Cl px                29     -0.233868  6 Cl pz         
-    23     -0.199498  5 H  s                 19      0.178466  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 8.827918D-01
-              MO Center=  1.8D-01, -9.6D-01,  1.1D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.027243  6 Cl py                36     -0.924554  6 Cl py         
-     4     -0.505269  1 C  py                 8      0.380599  1 C  py         
-     6     -0.340452  1 C  s                 28     -0.300066  6 Cl py         
-    33      0.228501  6 Cl pz                20      0.215765  3 H  s          
-    37     -0.216510  6 Cl pz                19      0.167363  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.593333D-01
-              MO Center= -1.6D-01,  1.0D+00, -1.1D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.194355  1 C  pz                 7      0.799263  1 C  px         
-     5     -0.635821  1 C  pz                19     -0.513409  3 H  s          
-     3     -0.435493  1 C  px                23      0.305839  5 H  s          
-    37     -0.306350  6 Cl pz                33      0.304641  6 Cl pz         
-    21      0.238268  4 H  s                 31      0.194036  6 Cl px         
-
- Vector   28  Occ=0.000000D+00  E= 9.627541D-01
-              MO Center= -5.7D-02,  9.6D-01,  1.3D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.101730  1 C  px                 9     -0.757104  1 C  pz         
-     3     -0.613373  1 C  px                21     -0.482054  4 H  s          
-    23      0.442650  5 H  s                  5      0.420779  1 C  pz         
-    35     -0.336168  6 Cl px                31      0.333069  6 Cl px         
-    37      0.235332  6 Cl pz                33     -0.233640  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.13114047 y =   0.10846434 z =   0.25530869
-
- moments of inertia (a.u.)
- ------------------
-         952.239475300005         117.951939385770          -0.856245435217
-         117.951939385770          27.477338267021           2.109809507378
-          -0.856245435217           2.109809507378         966.017369216365
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.19   1.99  0.38  1.54  1.02  1.26
-    2 F    9     9.46   1.98  0.44  2.46  1.55  3.02
-    3 H    1     0.78   0.49  0.29
-    4 H    1     0.79   0.48  0.31
-    5 H    1     0.79   0.48  0.31
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.14
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.497657      0.000000      4.207396
-     1   0 1 0      2.246471      0.000000      5.345240
-     1   0 0 1     -0.426686      0.000000      8.469758
-
-     2   2 0 0    -20.576587      0.000000     13.392479
-     2   1 1 0      2.743123      0.000000    -56.464135
-     2   1 0 1     -0.069378      0.000000      1.618265
-     2   0 2 0    -40.161017      0.000000    459.194418
-     2   0 1 1      0.376495      0.000000     -0.501952
-     2   0 0 2    -20.259089      0.000000      8.362776
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.245366   2.299965   0.021706   -0.007510   0.005581  -0.011702
-   2 F      -0.424943   4.960942   0.367391    0.011224  -0.003180   0.018150
-   3 H       0.806249   1.788532   1.677342   -0.001926   0.015446   0.002835
-   4 H       0.772157   1.751761  -1.682156    0.002156  -0.012512  -0.006519
-   5 H      -2.069557   1.353161  -0.014989   -0.003294  -0.012470  -0.003137
-   6 Cl      0.587954  -3.411558   0.297224   -0.000649   0.007135   0.000374
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
-                 ----------------------------------------
-string: finished bead   2 energy=       -595.757534
+ string: finished bead   2 energy=       -595.369527
  string: running bead                     3
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.23944301    2.22065336    0.02039554     2.000
-     2   -0.13903578    4.99179749    0.88206502     1.720
-     3    0.80606286    1.78848220    1.67777508     1.300
-     4    0.75508600    1.75029197   -1.74595339     1.300
-     5   -2.11802272    1.34565428   -0.05214292     1.300
-     6    0.62113349   -3.15920102    0.35909282     2.050
+     1   -0.63236726    0.99192972   -1.23828410     2.000
+     2    0.40654155    4.67780001    2.62968573     1.720
+     3   -0.15620089    2.55981768   -0.08347314     1.300
+     4    0.80213574    0.95974129   -2.47515463     1.300
+     5   -2.21375113    0.72371235   -0.09783692     1.300
+     6    0.73355258   -1.78134286    1.15743958     2.050
  number of segments per atom =         32
- number of   points per atom =        640
+ number of   points per atom =         32
  atom (   nspa,  nppa )
  ----------------------
-    1 (     18,   171 )     171
-    2 (     24,   371 )     371
-    3 (     10,   121 )     121
-    4 (     10,   149 )     149
-    5 (     14,   140 )     140
-    6 (     28,   501 )     501
- number of -cosmo- surface points =      104
- molecular surface =     89.926 angstrom**2
- molecular volume  =     55.454 angstrom**3
- G(cav/disp)       =      1.310 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     257.5s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     257.5s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 104
-rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 104
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.897D+04 #integrals = 1.732D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7312851743  4.62D-02  1.09D-02    252.7
-                 2     -595.7314553221  1.25D-03  4.90D-04    252.8
-                 3     -595.7314555569  7.49D-05  3.10D-05    252.8
-                 4     -595.7314555041  5.88D-06  2.01D-06    252.9
-                 5     -595.7314556036  9.46D-07  3.37D-07    253.0
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7314556036
- (electrostatic) solvation energy =       595.7314556036 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.731455603625
-      One-electron energy =  -1004.089785592023
-      Two-electron energy =    319.632456784815
- Nuclear repulsion energy =     82.142757339338
-             COSMO energy =      6.583115864246
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9724
-    2  -26.0846
-    3  -11.2284
-    4  -10.3614
-    5   -7.8242
-    6   -7.8241
-    7   -7.8241
-    8   -1.4910
-    9   -0.9507
-   10   -0.9179
-   11   -0.6477
-   12   -0.6223
-   13   -0.5763
-   14   -0.5079
-   15   -0.4964
-   16   -0.3631
-   17   -0.3629
-   18   -0.3571
-   19    0.2768
-   20    0.3078
-   21    0.3585
-   22    0.3831
-   23    0.7425
-   24    0.8662
-   25    0.8734
-   26    0.8991
-   27    0.9630
-   28    0.9692
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.491005D+00
-              MO Center= -7.6D-02,  2.5D+00,  4.4D-01, r^2= 4.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.782692  2 F  s                 10     -0.246672  2 F  s          
-    11      0.235265  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.507328D-01
-              MO Center=  2.1D-01, -9.3D-01,  1.5D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.475149  6 Cl s                 34      0.477322  6 Cl s          
-    26     -0.397298  6 Cl s                  6      0.284870  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.179027D-01
-              MO Center=  8.9D-03,  4.5D-01,  9.4D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.512197  1 C  s                 34     -0.304886  6 Cl s          
-    30     -0.283780  6 Cl s                 26      0.241668  6 Cl s          
-    15     -0.215294  2 F  s                  2      0.185081  1 C  s          
-     1     -0.175252  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.476559D-01
-              MO Center= -9.4D-02,  1.8D+00,  2.2D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.253579  1 C  pz                17     -0.244662  2 F  py         
-    18      0.222014  2 F  pz                13     -0.217236  2 F  py         
-     9      0.207171  1 C  pz                14      0.206424  2 F  pz         
-    16      0.171515  2 F  px                19      0.160445  3 H  s          
-    12      0.157899  2 F  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.222779D-01
-              MO Center= -1.3D-01,  1.9D+00,  1.6D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.342834  2 F  px                12      0.314228  2 F  px         
-     7      0.239388  1 C  px                 3      0.231199  1 C  px         
-    18     -0.205925  2 F  pz                14     -0.188760  2 F  pz         
-
- Vector   13  Occ=2.000000D+00  E=-5.762632D-01
-              MO Center= -6.9D-02,  2.2D+00,  3.7D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.353698  2 F  pz                17      0.340549  2 F  py         
-    14      0.304595  2 F  pz                13      0.283217  2 F  py         
-     4     -0.226298  1 C  py                 8     -0.168204  1 C  py         
-    16      0.156378  2 F  px         
-
- Vector   14  Occ=2.000000D+00  E=-5.078848D-01
-              MO Center= -1.7D-01,  1.8D+00,  8.6D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.395111  2 F  px                12      0.334612  2 F  px         
-     3     -0.249592  1 C  px                18     -0.220059  2 F  pz         
-    24      0.212547  5 H  s                 22     -0.209896  4 H  s          
-    23      0.188245  5 H  s                 14     -0.186200  2 F  pz         
-    21     -0.184866  4 H  s          
-
- Vector   15  Occ=2.000000D+00  E=-4.964240D-01
-              MO Center=  9.4D-03,  1.8D+00,  3.8D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18     -0.306464  2 F  pz                17      0.292101  2 F  py         
-    14     -0.261271  2 F  pz                13      0.240568  2 F  py         
-     5      0.239262  1 C  pz                19      0.219460  3 H  s          
-    16     -0.210769  2 F  px                12     -0.178711  2 F  px         
-    20      0.169927  3 H  s                  9      0.156876  1 C  pz         
-
- Vector   16  Occ=2.000000D+00  E=-3.631470D-01
-              MO Center=  3.3D-01, -1.7D+00,  1.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.546981  6 Cl pz                33      0.517331  6 Cl pz         
-    29     -0.247677  6 Cl pz                35      0.186398  6 Cl px         
-    31      0.176387  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.628655D-01
-              MO Center=  3.3D-01, -1.7D+00,  1.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.551288  6 Cl px                31      0.521690  6 Cl px         
-    27     -0.249716  6 Cl px                37     -0.183434  6 Cl pz         
-    33     -0.173491  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.570700D-01
-              MO Center=  3.2D-01, -1.6D+00,  2.0D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.572728  6 Cl py                32      0.547050  6 Cl py         
-    28     -0.261057  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 2.768242D-01
-              MO Center= -6.8D-02,  1.4D+00,  1.6D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.884901  3 H  s                  8      0.829133  1 C  py         
-    15     -0.440433  2 F  s                 17      0.388246  2 F  py         
-     9     -0.370974  1 C  pz                 4      0.343123  1 C  py         
-     7     -0.325973  1 C  px                13      0.220309  2 F  py         
-     6     -0.205642  1 C  s                 18      0.173366  2 F  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.078340D-01
-              MO Center= -2.4D-01,  8.0D-01, -3.4D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.139484  1 C  s                 22     -1.271187  4 H  s          
-    24     -1.219976  5 H  s                 20     -0.644843  3 H  s          
-     8     -0.395474  1 C  py                 9     -0.319886  1 C  pz         
-     1     -0.168114  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.584591D-01
-              MO Center= -3.7D-01,  8.4D-01, -4.0D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.461088  5 H  s                 22      1.398598  4 H  s          
-     7     -1.150345  1 C  px                 9      0.659117  1 C  pz         
-     3     -0.281087  1 C  px                 8     -0.162870  1 C  py         
-     5      0.161904  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.830989D-01
-              MO Center=  2.7D-01,  1.0D+00,  6.4D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.833854  3 H  s                  9     -1.199987  1 C  pz         
-     7     -0.651779  1 C  px                 6     -0.636146  1 C  s          
-    22     -0.613878  4 H  s                 24     -0.614009  5 H  s          
-     8     -0.402620  1 C  py                15      0.333268  2 F  s          
-    17     -0.290847  2 F  py                 5     -0.245096  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.424796D-01
-              MO Center=  3.1D-01, -1.6D+00,  1.7D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.741775  6 Cl s                 34     -1.598520  6 Cl s          
-    26     -0.417575  6 Cl s                  6     -0.329523  1 C  s          
-     4     -0.248314  1 C  py                32     -0.219969  6 Cl py         
-    36      0.209825  6 Cl py                 8      0.179011  1 C  py         
-    20      0.170821  3 H  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.661983D-01
-              MO Center=  2.7D-01, -1.3D+00,  1.9D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.898778  6 Cl px                35     -0.826853  6 Cl px         
-    33     -0.721823  6 Cl pz                37      0.664171  6 Cl pz         
-     7     -0.395638  1 C  px                 9      0.336496  1 C  pz         
-    27     -0.261513  6 Cl px                21      0.247808  4 H  s          
-    29      0.210022  6 Cl pz                23     -0.200958  5 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.734493D-01
-              MO Center=  2.8D-01, -1.4D+00,  1.5D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.919351  6 Cl pz                37     -0.852658  6 Cl pz         
-    31      0.737567  6 Cl px                35     -0.683003  6 Cl px         
-     9     -0.468375  1 C  pz                 7     -0.347515  1 C  px         
-    29     -0.266961  6 Cl pz                20      0.244040  3 H  s          
-    27     -0.214234  6 Cl px                19      0.201757  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 8.990556D-01
-              MO Center=  2.2D-01, -1.0D+00,  1.5D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.083223  6 Cl py                36     -0.974336  6 Cl py         
-     4     -0.448864  1 C  py                 8      0.342356  1 C  py         
-    28     -0.315893  6 Cl py                 6     -0.262829  1 C  s          
-    20      0.173972  3 H  s                 19      0.162799  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.629641D-01
-              MO Center= -1.6D-01,  9.3D-01, -1.4D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.219317  1 C  pz                 7      0.844192  1 C  px         
-     5     -0.635074  1 C  pz                19     -0.469795  3 H  s          
-     3     -0.462271  1 C  px                37     -0.330581  6 Cl pz         
-    33      0.322700  6 Cl pz                23      0.319392  5 H  s          
-    21      0.234792  4 H  s                 35     -0.217089  6 Cl px         
-
- Vector   28  Occ=0.000000D+00  E= 9.691825D-01
-              MO Center= -5.0D-02,  8.6D-01,  1.3D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.039594  1 C  px                 9     -0.760266  1 C  pz         
-     3     -0.598320  1 C  px                21     -0.482533  4 H  s          
-     5      0.432310  1 C  pz                23      0.433045  5 H  s          
-    35     -0.383313  6 Cl px                31      0.371147  6 Cl px         
-    37      0.272113  6 Cl pz                33     -0.264373  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.22675974 y =   0.23094449 z =   0.42670041
-
- moments of inertia (a.u.)
- ------------------
-         898.689616390875          91.885654017488           1.118747297108
-          91.885654017488          29.395703638552         -37.599840355451
-           1.118747297108         -37.599840355451         902.792977811148
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.25   1.99  0.38  1.50  1.06  1.32
-    2 F    9     9.46   1.98  0.44  2.44  1.55  3.05
-    3 H    1     0.75   0.49  0.26
-    4 H    1     0.78   0.47  0.31
-    5 H    1     0.78   0.47  0.31
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.13
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.637333      0.000000      7.314415
-     1   0 1 0      1.833943      0.000000      9.428109
-     1   0 0 1     -0.718444      0.000000     14.045215
-
-     2   2 0 0    -20.472139      0.000000     12.782604
-     2   1 1 0      2.256393      0.000000    -42.882396
-     2   1 0 1     -0.092670      0.000000      2.803196
-     2   0 2 0    -39.677611      0.000000    431.592533
-     2   0 1 1     -0.578209      0.000000     20.488546
-     2   0 0 2    -20.428346      0.000000     15.062956
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.239443   2.220653   0.020396    0.015658  -0.016022  -0.022766
-   2 F      -0.139036   4.991797   0.882065    0.022302   0.022451   0.043435
-   3 H       0.806063   1.788482   1.677775   -0.031660   0.025873   0.000828
-   4 H       0.755086   1.750292  -1.745953    0.002976  -0.022796  -0.015749
-   5 H      -2.118023   1.345654  -0.052143   -0.008301  -0.022850  -0.006817
-   6 Cl      0.621133  -3.159201   0.359093   -0.000974   0.013344   0.001068
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
-string: finished bead   3 energy=       -595.731456
- string: running bead                     4
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.21347235    1.98524439    0.00075954     2.000
-     2    0.09817379    5.08713590    1.30920114     1.720
-     3    0.80309017    1.88815314    1.69940657     1.300
-     4    0.77151964    1.72317039   -1.78282435     1.300
-     5   -2.15535418    1.31572486   -0.05998125     1.300
-     6    0.60481897   -3.03467642    0.34936922     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   169 )     169
-    2 (     24,   387 )     387
-    3 (      8,   108 )     108
-    4 (     10,   151 )     151
-    5 (     14,   144 )     144
-    6 (     28,   489 )     489
- number of -cosmo- surface points =      103
- molecular surface =     89.476 angstrom**2
- molecular volume  =     55.105 angstrom**3
- G(cav/disp)       =      1.307 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     258.4s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     258.4s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 104 long, buffer is 103
-rtdb_seq_get: "cosmo:qrawe" is 104 long, buffer is 103
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.927D+04 #integrals = 1.746D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6827484515  5.03D-02  1.59D-02    253.6
-                 2     -595.6829323015  1.58D-03  9.60D-04    253.6
-                 3     -595.6829323952  1.70D-04  7.51D-05    253.7
-                 4     -595.6829324633  2.84D-05  1.09D-05    253.8
-                 5     -595.6829323378  3.79D-06  1.53D-06    253.9
-                 6     -595.6829323030  4.41D-07  1.62D-07    253.9
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6829323030
- (electrostatic) solvation energy =       595.6829323030 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.682932303011
-      One-electron energy =  -1001.937004102608
-      Two-electron energy =    318.783152245837
- Nuclear repulsion energy =     80.893583200573
-             COSMO energy =      6.577336353188
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9783
-    2  -26.0183
-    3  -11.2450
-    4  -10.3674
-    5   -7.8303
-    6   -7.8300
-    7   -7.8300
-    8   -1.4097
-    9   -0.9628
-   10   -0.9207
-   11   -0.6355
-   12   -0.6020
-   13   -0.5005
-   14   -0.4957
-   15   -0.4673
-   16   -0.3678
-   17   -0.3674
-   18   -0.3565
-   19    0.1907
-   20    0.2992
-   21    0.3515
-   22    0.3677
-   23    0.7414
-   24    0.8564
-   25    0.8613
-   26    0.9182
-   27    0.9577
-   28    0.9592
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.409703D+00
-              MO Center=  4.9D-02,  2.6D+00,  6.7D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.799119  2 F  s                 10     -0.250120  2 F  s          
-    11      0.237658  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.628453D-01
-              MO Center=  1.7D-01, -6.8D-01,  1.3D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.446947  6 Cl s                 34      0.438848  6 Cl s          
-    26     -0.371424  6 Cl s                  6      0.338047  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.206551D-01
-              MO Center=  5.0D-02,  1.1D-01,  8.1D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.492913  1 C  s                 34     -0.357390  6 Cl s          
-    30     -0.328119  6 Cl s                 26      0.280308  6 Cl s          
-     2      0.184202  1 C  s                  1     -0.169893  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.354629D-01
-              MO Center= -1.8D-02,  1.3D+00,  2.3D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.316307  1 C  pz                 9      0.235693  1 C  pz         
-    19      0.223633  3 H  s                 17     -0.207014  2 F  py         
-    13     -0.183777  2 F  py                 3      0.179955  1 C  px         
-    20      0.153764  3 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.020308D-01
-              MO Center= -1.9D-01,  1.1D+00, -1.0D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.321646  1 C  px                 7      0.266803  1 C  px         
-    21      0.210164  4 H  s                 23     -0.210027  5 H  s          
-     5     -0.188894  1 C  pz                 9     -0.156987  1 C  pz         
-    16      0.156557  2 F  px                22      0.152231  4 H  s          
-    24     -0.152747  5 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-5.004945D-01
-              MO Center=  3.9D-02,  2.4D+00,  6.1D-01, r^2= 1.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.500084  2 F  pz                14      0.425329  2 F  pz         
-    16      0.268021  2 F  px                12      0.228271  2 F  px         
-     8     -0.155032  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.956952D-01
-              MO Center=  1.1D-02,  2.5D+00,  5.7D-01, r^2= 1.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.512096  2 F  px                12      0.435654  2 F  px         
-    18     -0.283379  2 F  pz                14     -0.240968  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.672603D-01
-              MO Center=  6.9D-02,  1.9D+00,  5.2D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.482282  2 F  py                13      0.400529  2 F  py         
-     8     -0.182007  1 C  py                 5      0.154313  1 C  pz         
-
- Vector   16  Occ=2.000000D+00  E=-3.677955D-01
-              MO Center=  3.2D-01, -1.6D+00,  1.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.514602  6 Cl pz                33      0.490094  6 Cl pz         
-    35      0.265514  6 Cl px                31      0.252683  6 Cl px         
-    29     -0.234275  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.674440D-01
-              MO Center=  3.2D-01, -1.6D+00,  1.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.514991  6 Cl px                31      0.490851  6 Cl px         
-    37     -0.261668  6 Cl pz                33     -0.249434  6 Cl pz         
-    27     -0.234568  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.565279D-01
-              MO Center=  3.0D-01, -1.2D+00,  2.4D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.561882  6 Cl py                32      0.527603  6 Cl py         
-    28     -0.252203  6 Cl py                17     -0.187773  2 F  py         
-
- Vector   19  Occ=0.000000D+00  E= 1.906931D-01
-              MO Center= -1.0D-01,  1.3D+00,  9.5D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.695400  1 C  py                 4      0.414033  1 C  py         
-    17      0.354890  2 F  py                15     -0.291780  2 F  s          
-    13      0.226564  2 F  py                20      0.218796  3 H  s          
-    18      0.199709  2 F  pz                 7     -0.159815  1 C  px         
-     6      0.158054  1 C  s                 36      0.154090  6 Cl py         
-
- Vector   20  Occ=0.000000D+00  E= 2.992245D-01
-              MO Center= -2.3D-01,  8.0D-01, -2.5D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.152049  1 C  s                 24     -1.203596  5 H  s          
-    22     -1.195619  4 H  s                 20     -0.783544  3 H  s          
-     8     -0.359309  1 C  py                 9     -0.217120  1 C  pz         
-     1     -0.161446  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.514592D-01
-              MO Center= -3.5D-01,  8.1D-01, -4.6D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.478531  4 H  s                 24     -1.469088  5 H  s          
-     7     -1.179877  1 C  px                 9      0.697740  1 C  pz         
-     3     -0.270531  1 C  px                 5      0.160052  1 C  pz         
-     8     -0.159043  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 3.677200D-01
-              MO Center=  3.0D-01,  9.6D-01,  6.9D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.037317  3 H  s                  9     -1.314177  1 C  pz         
-     7     -0.747367  1 C  px                24     -0.715093  5 H  s          
-    22     -0.710353  4 H  s                  6     -0.479913  1 C  s          
-     5     -0.238677  1 C  pz                 8     -0.213712  1 C  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.413763D-01
-              MO Center=  3.3D-01, -1.7D+00,  1.8D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.749307  6 Cl s                 34     -1.601737  6 Cl s          
-    26     -0.419765  6 Cl s                  6     -0.269704  1 C  s          
-    32     -0.257504  6 Cl py                36      0.249455  6 Cl py         
-     4     -0.201418  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.563556D-01
-              MO Center=  2.4D-01, -1.1D+00,  1.8D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.845728  6 Cl px                35     -0.768584  6 Cl px         
-    33     -0.712374  6 Cl pz                37      0.647818  6 Cl pz         
-     7     -0.475654  1 C  px                 9      0.424489  1 C  pz         
-    21      0.283912  4 H  s                 27     -0.246705  6 Cl px         
-    23     -0.226408  5 H  s                  3      0.207096  1 C  px         
-
- Vector   25  Occ=0.000000D+00  E= 8.612804D-01
-              MO Center=  2.2D-01, -1.1D+00,  8.9D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.866187  6 Cl pz                37     -0.792714  6 Cl pz         
-    31      0.708514  6 Cl px                35     -0.648604  6 Cl px         
-     9     -0.578773  1 C  pz                 7     -0.451449  1 C  px         
-    20      0.271571  3 H  s                 19      0.258224  3 H  s          
-    29     -0.252265  6 Cl pz                27     -0.206337  6 Cl px         
-
- Vector   26  Occ=0.000000D+00  E= 9.182239D-01
-              MO Center=  2.5D-01, -1.1D+00,  1.5D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.138323  6 Cl py                36     -1.063246  6 Cl py         
-    28     -0.328917  6 Cl py                 4     -0.264261  1 C  py         
-     6     -0.214249  1 C  s                 21      0.202273  4 H  s          
-    19      0.200345  3 H  s                 23      0.200076  5 H  s          
-    30      0.187928  6 Cl s                 31     -0.187108  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.576622D-01
-              MO Center=  5.6D-02,  6.2D-01, -5.5D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.318238  1 C  px                 3     -0.728602  1 C  px         
-    35     -0.546541  6 Cl px                31      0.524550  6 Cl px         
-    23      0.509074  5 H  s                  9      0.339544  1 C  pz         
-    19     -0.269049  3 H  s                 24      0.168401  5 H  s          
-    36     -0.157371  6 Cl py                 5     -0.154575  1 C  pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.592279D-01
-              MO Center= -1.8D-01,  5.8D-01,  3.7D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.372348  1 C  pz                 5     -0.723264  1 C  pz         
-    37     -0.551348  6 Cl pz                33      0.527632  6 Cl pz         
-    21      0.495083  4 H  s                 19     -0.303388  3 H  s          
-     4      0.183427  1 C  py                22      0.177395  4 H  s          
-     7     -0.172297  1 C  px                20     -0.169397  3 H  s          
-
-
- center of mass
- --------------
- x =   0.28798091 y =   0.27999174 z =   0.53564244
-
- moments of inertia (a.u.)
- ------------------
-         887.066862236655          65.333001312841           0.693647322024
-          65.333001312841          36.886848853064         -79.185520068592
-           0.693647322024         -79.185520068592         877.643941881341
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.32   1.99  0.41  1.44  1.10  1.39
-    2 F    9     9.52   1.98  0.44  2.43  1.56  3.11
-    3 H    1     0.71   0.49  0.22
-    4 H    1     0.75   0.47  0.27
-    5 H    1     0.75   0.47  0.27
-    6 Cl  17    17.95   2.00  1.96  5.91  1.05  2.94  0.99  3.11
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.734556      0.000000      9.303908
-     1   0 1 0      1.152789      0.000000     11.033239
-     1   0 0 1     -1.037434      0.000000     17.583245
-
-     2   2 0 0    -20.141555      0.000000     12.464615
-     2   1 1 0      1.615564      0.000000    -29.240302
-     2   1 0 1     -0.203433      0.000000      4.866551
-     2   0 2 0    -41.848965      0.000000    421.380743
-     2   0 1 1     -2.279840      0.000000     41.983732
-     2   0 0 2    -20.662558      0.000000     23.571116
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.213472   1.985244   0.000760   -0.010165  -0.048153  -0.029908
-   2 F       0.098174   5.087136   1.309201    0.023390   0.030680   0.048108
-   3 H       0.803090   1.888153   1.699407   -0.005653   0.040508  -0.000235
-   4 H       0.771520   1.723170  -1.782824    0.001634  -0.018349  -0.012339
-   5 H      -2.155354   1.315725  -0.059981   -0.008211  -0.019395  -0.007342
-   6 Cl      0.604819  -3.034676   0.349369   -0.000994   0.014709   0.001717
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
-string: finished bead   4 energy=       -595.682932
- string: running bead                     5
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.18466393    1.70813755   -0.01938667     2.000
-     2    0.31311777    5.17631396    1.69683704     1.720
-     3    0.78372357    2.04101660    1.69981333     1.300
-     4    0.78319277    1.70913178   -1.80075831     1.300
-     5   -2.17267442    1.30121627   -0.06051009     1.300
-     6    0.58583560   -2.90984059    0.33730163     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   154 )     154
-    2 (     24,   414 )     414
-    3 (      8,    93 )      93
-    4 (     12,   158 )     158
-    5 (     14,   144 )     144
-    6 (     28,   482 )     482
- number of -cosmo- surface points =      105
- molecular surface =     89.024 angstrom**2
- molecular volume  =     54.709 angstrom**3
- G(cav/disp)       =      1.305 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     259.4s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     259.4s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.901D+04 #integrals = 1.758D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6453696906  4.51D-02  1.17D-02    254.6
-                 2     -595.6455464816  1.60D-03  8.95D-04    254.6
-                 3     -595.6455466262  2.21D-04  1.50D-04    254.7
-                 4     -595.6455464653  3.90D-05  2.60D-05    254.8
-                 5     -595.6455465010  6.17D-06  2.90D-06    254.9
-                 6     -595.6455465609  7.95D-07  3.45D-07    254.9
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6455465609
- (electrostatic) solvation energy =       595.6455465609 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.645546560917
-      One-electron energy =  -1001.242755694048
-      Two-electron energy =    318.615737225426
- Nuclear repulsion energy =     80.482066068836
-             COSMO energy =      6.499405838869
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9990
-    2  -25.9211
-    3  -11.2555
-    4  -10.3882
-    5   -7.8513
-    6   -7.8505
-    7   -7.8505
-    8   -1.3285
-    9   -0.9865
-   10   -0.9245
-   11   -0.6325
-   12   -0.6162
-   13   -0.4324
-   14   -0.4308
-   15   -0.4222
-   16   -0.3824
-   17   -0.3821
-   18   -0.3515
-   19    0.1383
-   20    0.2949
-   21    0.3481
-   22    0.3797
-   23    0.7400
-   24    0.8382
-   25    0.8397
-   26    0.9232
-   27    0.9523
-   28    0.9619
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.328529D+00
-              MO Center=  1.6D-01,  2.7D+00,  8.8D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.812639  2 F  s                 10     -0.251430  2 F  s          
-    11      0.233994  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.865011D-01
-              MO Center=  1.7D-01, -7.1D-01,  1.1D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.458277  6 Cl s                 34      0.432320  6 Cl s          
-    26     -0.376654  6 Cl s                  6      0.336070  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.245160D-01
-              MO Center=  3.1D-02,  1.0D-01,  4.2D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.505913  1 C  s                 34     -0.357539  6 Cl s          
-    30     -0.320929  6 Cl s                 26      0.274844  6 Cl s          
-     2      0.195190  1 C  s                  1     -0.175406  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.325376D-01
-              MO Center=  2.2D-02,  1.1D+00,  2.3D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.344540  1 C  pz                 9      0.261440  1 C  pz         
-    19      0.245992  3 H  s                  3      0.192318  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.161617D-01
-              MO Center= -2.1D-01,  8.6D-01, -2.1D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.349161  1 C  px                 7      0.259628  1 C  px         
-    23     -0.230671  5 H  s                 21      0.229115  4 H  s          
-     5     -0.202447  1 C  pz                24     -0.165341  5 H  s          
-    22      0.163529  4 H  s                  9     -0.150621  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.324430D-01
-              MO Center=  1.7D-01,  1.3D+00,  5.8D-01, r^2= 4.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.374354  2 F  pz                14      0.309968  2 F  pz         
-    32      0.283741  6 Cl py                36      0.251552  6 Cl py         
-    16      0.227452  2 F  px                 8     -0.224178  1 C  py         
-    12      0.188323  2 F  px                17      0.159388  2 F  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.308178D-01
-              MO Center=  1.6D-01,  2.7D+00,  8.8D-01, r^2= 5.7D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.527153  2 F  px                12      0.434392  2 F  px         
-    18     -0.333385  2 F  pz                14     -0.274795  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.221816D-01
-              MO Center=  1.7D-01,  1.9D+00,  7.2D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.404476  2 F  py                13      0.334289  2 F  py         
-    18     -0.296070  2 F  pz                14     -0.244892  2 F  pz         
-    16     -0.237430  2 F  px                36      0.200829  6 Cl py         
-    32      0.199651  6 Cl py                12     -0.196338  2 F  px         
-
- Vector   16  Occ=2.000000D+00  E=-3.823638D-01
-              MO Center=  3.1D-01, -1.5D+00,  1.9D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.534087  6 Cl pz                33      0.522220  6 Cl pz         
-    29     -0.248172  6 Cl pz                35      0.199635  6 Cl px         
-    31      0.194612  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.820756D-01
-              MO Center=  3.1D-01, -1.5D+00,  1.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.534468  6 Cl px                31      0.523328  6 Cl px         
-    27     -0.248602  6 Cl px                37     -0.198130  6 Cl pz         
-    33     -0.194157  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.515045D-01
-              MO Center=  2.5D-01,  3.3D-01,  4.9D-01, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.457925  6 Cl py                32      0.412232  6 Cl py         
-    17     -0.382856  2 F  py                13     -0.305341  2 F  py         
-    28     -0.197485  6 Cl py                18     -0.167843  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.382642D-01
-              MO Center= -5.4D-02,  9.4D-01,  7.9D-02, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.713413  1 C  py                 4      0.440742  1 C  py         
-    36      0.278696  6 Cl py                17      0.236479  2 F  py         
-    32      0.182015  6 Cl py                18      0.169448  2 F  pz         
-    15     -0.162057  2 F  s                 13      0.157911  2 F  py         
-
- Vector   20  Occ=0.000000D+00  E= 2.949257D-01
-              MO Center= -2.9D-01,  8.0D-01, -3.4D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.132188  1 C  s                 24     -1.265917  5 H  s          
-    22     -1.247633  4 H  s                 20     -0.587525  3 H  s          
-     9     -0.332021  1 C  pz                 7     -0.189847  1 C  px         
-     1     -0.160260  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.481475D-01
-              MO Center= -3.5D-01,  8.0D-01, -5.0D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.543309  4 H  s                 24     -1.515260  5 H  s          
-     7     -1.222684  1 C  px                 9      0.734760  1 C  pz         
-     3     -0.263063  1 C  px                 8     -0.166207  1 C  py         
-     5      0.157602  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.797465D-01
-              MO Center=  3.6D-01,  1.0D+00,  8.0D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.128806  3 H  s                  9     -1.290988  1 C  pz         
-     7     -0.736685  1 C  px                24     -0.643437  5 H  s          
-    22     -0.625407  4 H  s                  6     -0.595653  1 C  s          
-     8     -0.244320  1 C  py                 5     -0.221471  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.400299D-01
-              MO Center=  3.5D-01, -1.8D+00,  1.9D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.743445  6 Cl s                 34     -1.612143  6 Cl s          
-    26     -0.414238  6 Cl s                 32     -0.335037  6 Cl py         
-    36      0.301448  6 Cl py                 6     -0.211088  1 C  s          
-     4     -0.158085  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.381605D-01
-              MO Center=  1.6D-01, -9.8D-01,  1.4D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.079012  6 Cl pz                37     -0.966310  6 Cl pz         
-     9     -0.709216  1 C  pz                29     -0.315353  6 Cl pz         
-     5      0.312503  1 C  pz                21     -0.285223  4 H  s          
-    19      0.227468  3 H  s                 22     -0.184011  4 H  s          
-    20      0.156267  3 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.397244D-01
-              MO Center=  2.7D-01, -9.6D-01,  1.2D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.063080  6 Cl px                35     -0.953503  6 Cl px         
-     7     -0.679987  1 C  px                27     -0.310571  6 Cl px         
-     3      0.306178  1 C  px                23     -0.302000  5 H  s          
-    24     -0.196022  5 H  s                 32      0.193932  6 Cl py         
-    36     -0.174951  6 Cl py                19      0.171328  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 9.231841D-01
-              MO Center=  1.7D-01, -9.2D-01,  7.2D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36     -1.173607  6 Cl py                32      1.120607  6 Cl py         
-    34     -0.478076  6 Cl s                 30      0.435336  6 Cl s          
-     8     -0.319765  1 C  py                21      0.316734  4 H  s          
-    28     -0.317509  6 Cl py                23      0.305454  5 H  s          
-     9      0.290111  1 C  pz                 7      0.187655  1 C  px         
-
- Vector   27  Occ=0.000000D+00  E= 9.522711D-01
-              MO Center=  9.4D-02,  3.6D-01,  1.5D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.228171  1 C  px                 3     -0.640426  1 C  px         
-    35     -0.610530  6 Cl px                 9     -0.554194  1 C  pz         
-    31      0.555228  6 Cl px                23      0.440305  5 H  s          
-    21     -0.388378  4 H  s                  5      0.287587  1 C  pz         
-    37      0.286250  6 Cl pz                33     -0.260948  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.618796D-01
-              MO Center= -1.0D-01,  2.5D-01, -8.6D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.277380  1 C  pz                 5     -0.661777  1 C  pz         
-    37     -0.594910  6 Cl pz                 7      0.586768  1 C  px         
-    33      0.540362  6 Cl pz                19     -0.417733  3 H  s          
-     3     -0.334596  1 C  px                35     -0.288945  6 Cl px         
-    31      0.269415  6 Cl px                21      0.253237  4 H  s          
-
-
- center of mass
- --------------
- x =   0.34219482 y =   0.32144098 z =   0.63250358
-
- moments of inertia (a.u.)
- ------------------
-         879.135381745922          40.080377838517          -2.168371514344
-          40.080377838517          49.456877929528        -118.439357815013
-          -2.168371514344        -118.439357815013         854.057175002688
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.36   1.99  0.43  1.41  1.13  1.41
-    2 F    9     9.67   1.98  0.43  2.45  1.57  3.24
-    3 H    1     0.66   0.46  0.20
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.72   0.48  0.24
-    6 Cl  17    17.86   2.00  1.96  5.91  1.06  2.94  0.98  3.02
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.843725      0.000000     11.063524
-     1   0 1 0     -0.028862      0.000000     12.419726
-     1   0 0 1     -1.491037      0.000000     20.727886
-
-     2   2 0 0    -19.839707      0.000000     12.869574
-     2   1 1 0      0.466523      0.000000    -16.174072
-     2   1 0 1     -0.513142      0.000000      8.215836
-     2   0 2 0    -44.914179      0.000000    411.376411
-     2   0 1 1     -5.048696      0.000000     62.479040
-     2   0 0 2    -21.475555      0.000000     33.985446
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.184664   1.708138  -0.019387   -0.010590  -0.014476  -0.023086
-   2 F       0.313118   5.176314   1.696837    0.012878   0.010831   0.024647
-   3 H       0.783724   2.041017   1.699813   -0.000427   0.020043   0.003772
-   4 H       0.783193   1.709132  -1.800758    0.000328  -0.010545  -0.004687
-   5 H      -2.172674   1.301216  -0.060510   -0.002812  -0.011532  -0.003582
-   6 Cl      0.585836  -2.909841   0.337302    0.000623   0.005679   0.002937
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
-string: finished bead   5 energy=       -595.645547
- string: running bead                     6
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.15402901    1.47723688   -0.02674177     2.000
-     2    0.57068377    5.18367906    2.13332495     1.720
-     3    0.75648569    2.18975329    1.68252475     1.300
-     4    0.78289673    1.70643058   -1.80470241     1.300
-     5   -2.17284692    1.30114418   -0.06041476     1.300
-     6    0.56984504   -2.74700300    0.32379150     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   161 )     161
-    2 (     26,   437 )     437
-    3 (      6,    62 )      62
-    4 (     11,   161 )     161
-    5 (     16,   152 )     152
-    6 (     28,   476 )     476
- number of -cosmo- surface points =      107
- molecular surface =     89.751 angstrom**2
- molecular volume  =     55.216 angstrom**3
- G(cav/disp)       =      1.309 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     260.4s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     260.4s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.905D+04 #integrals = 1.745D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6382245353  5.00D-02  1.39D-02    255.5
-                 2     -595.6384515637  1.39D-03  8.15D-04    255.6
-                 3     -595.6384517304  2.09D-04  1.45D-04    255.7
-                 4     -595.6384509301  3.97D-05  2.62D-05    255.8
-                 5     -595.6384511183  6.19D-06  3.57D-06    255.9
-                 6     -595.6384510671  1.30D-06  7.15D-07    255.9
-                 7     -595.6384510567  1.69D-07  7.21D-08    256.0
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6384510567
- (electrostatic) solvation energy =       595.6384510567 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.638451056685
-      One-electron energy =  -1002.724088416094
-      Two-electron energy =    319.375994894458
- Nuclear repulsion energy =     81.254718800868
-             COSMO energy =      6.454923664083
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0313
-    2  -25.8565
-    3  -11.2417
-    4  -10.4210
-    5   -7.8843
-    6   -7.8826
-    7   -7.8826
-    8   -1.2798
-    9   -1.0176
-   10   -0.9181
-   11   -0.6128
-   12   -0.6111
-   13   -0.4358
-   14   -0.4059
-   15   -0.4044
-   16   -0.3837
-   17   -0.3776
-   18   -0.3394
-   19    0.1318
-   20    0.2990
-   21    0.3488
-   22    0.4144
-   23    0.7361
-   24    0.8212
-   25    0.8241
-   26    0.9054
-   27    0.9565
-   28    0.9743
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.279803D+00
-              MO Center=  3.0D-01,  2.7D+00,  1.1D+00, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.818737  2 F  s                 10     -0.251774  2 F  s          
-    11      0.230630  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.017645D+00
-              MO Center=  2.0D-01, -8.8D-01,  1.1D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.496541  6 Cl s                 34      0.448228  6 Cl s          
-    26     -0.403392  6 Cl s                  6      0.295413  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.180570D-01
-              MO Center= -1.5D-02,  2.9D-01, -5.3D-03, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.554241  1 C  s                 34     -0.319594  6 Cl s          
-    30     -0.276965  6 Cl s                 26      0.236718  6 Cl s          
-     2      0.201513  1 C  s                  1     -0.186686  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.127597D-01
-              MO Center= -1.2D-01,  7.8D-01, -2.4D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.298119  1 C  px                 5     -0.268001  1 C  pz         
-    21      0.249559  4 H  s                  7      0.219912  1 C  px         
-     9     -0.205006  1 C  pz                23     -0.199513  5 H  s          
-    22      0.180048  4 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.111246D-01
-              MO Center= -2.9D-02,  9.9D-01,  2.8D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.289433  1 C  pz                 3      0.255707  1 C  px         
-     9      0.238558  1 C  pz                19      0.235357  3 H  s          
-     7      0.204950  1 C  px                23     -0.166047  5 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.357742D-01
-              MO Center=  2.3D-01, -4.7D-01,  2.7D-01, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.458266  6 Cl py                36      0.420259  6 Cl py         
-    28     -0.218036  6 Cl py                 8     -0.199857  1 C  py         
-    17      0.170663  2 F  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.059404D-01
-              MO Center=  3.0D-01, -1.3D+00,  2.1D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.501130  6 Cl pz                37      0.489810  6 Cl pz         
-    31      0.257883  6 Cl px                35      0.251951  6 Cl px         
-    29     -0.235922  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.043532D-01
-              MO Center=  2.9D-01, -1.4D+00,  1.7D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.504859  6 Cl px                35      0.493891  6 Cl px         
-    33     -0.261904  6 Cl pz                37     -0.256332  6 Cl pz         
-    27     -0.237553  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.837349D-01
-              MO Center=  3.0D-01,  2.7D+00,  1.1D+00, r^2= 5.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.545574  2 F  px                12      0.438870  2 F  px         
-    18     -0.318228  2 F  pz                14     -0.256052  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.775636D-01
-              MO Center=  3.0D-01,  2.5D+00,  1.1D+00, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.475835  2 F  pz                14      0.381351  2 F  pz         
-    16      0.310389  2 F  px                12      0.250013  2 F  px         
-    17     -0.226198  2 F  py                20      0.216119  3 H  s          
-    13     -0.189958  2 F  py                 6     -0.165847  1 C  s          
-
- Vector   18  Occ=2.000000D+00  E=-3.393650D-01
-              MO Center=  2.8D-01,  1.8D+00,  8.8D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.508098  2 F  py                13      0.406022  2 F  py         
-    36     -0.279650  6 Cl py                32     -0.238158  6 Cl py         
-     6      0.219120  1 C  s                 18      0.217009  2 F  pz         
-    14      0.171057  2 F  pz                 9      0.169275  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.318243D-01
-              MO Center= -6.2D-03,  4.5D-01,  4.6D-02, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.771369  1 C  py                36      0.445427  6 Cl py         
-     4      0.422533  1 C  py                 6     -0.279616  1 C  s          
-    32      0.246791  6 Cl py                34      0.177182  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 2.989535D-01
-              MO Center= -3.4D-01,  8.0D-01, -4.2D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.082030  1 C  s                 24     -1.328917  5 H  s          
-    22     -1.298367  4 H  s                  9     -0.460859  1 C  pz         
-    20     -0.405198  3 H  s                  7     -0.302611  1 C  px         
-     1     -0.153764  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.487815D-01
-              MO Center= -3.5D-01,  7.9D-01, -5.0D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.560303  4 H  s                 24     -1.523086  5 H  s          
-     7     -1.244108  1 C  px                 9      0.746841  1 C  pz         
-     3     -0.255783  1 C  px                 8     -0.172724  1 C  py         
-     5      0.153381  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 4.144044D-01
-              MO Center=  3.9D-01,  1.1D+00,  8.6D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.150915  3 H  s                  9     -1.206989  1 C  pz         
-     6     -0.770795  1 C  s                  7     -0.661260  1 C  px         
-    22     -0.484933  4 H  s                 24     -0.487098  5 H  s          
-     8     -0.374884  1 C  py                15     -0.286803  2 F  s          
-    17      0.262140  2 F  py                 5     -0.208667  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.360786D-01
-              MO Center=  3.5D-01, -1.8D+00,  1.9D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.723041  6 Cl s                 34     -1.629992  6 Cl s          
-    32     -0.422729  6 Cl py                26     -0.401626  6 Cl s          
-    36      0.341253  6 Cl py                 6     -0.167017  1 C  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.212385D-01
-              MO Center=  2.2D-01, -1.0D+00,  1.4D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.053365  6 Cl pz                37     -0.942945  6 Cl pz         
-     9     -0.500060  1 C  pz                31      0.331591  6 Cl px         
-    29     -0.307066  6 Cl pz                35     -0.295961  6 Cl px         
-     5      0.271581  1 C  pz                19      0.261031  3 H  s          
-    21     -0.185397  4 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.240649D-01
-              MO Center=  2.6D-01, -1.0D+00,  1.5D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.042210  6 Cl px                35     -0.934268  6 Cl px         
-     7     -0.515135  1 C  px                33     -0.345635  6 Cl pz         
-    37      0.310053  6 Cl pz                27     -0.303642  6 Cl px         
-     3      0.260957  1 C  px                23     -0.261952  5 H  s          
-    21      0.214578  4 H  s                  9      0.183363  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 9.053606D-01
-              MO Center=  1.3D-01, -6.8D-01,  5.3D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.294594  6 Cl py                32     -1.053554  6 Cl py         
-    34      0.828886  6 Cl s                  8      0.673444  1 C  py         
-    30     -0.654295  6 Cl s                  9     -0.309209  1 C  pz         
-    21     -0.305635  4 H  s                 23     -0.294105  5 H  s          
-    28      0.292888  6 Cl py                 7     -0.241210  1 C  px         
-
- Vector   27  Occ=0.000000D+00  E= 9.565172D-01
-              MO Center=  9.3D-02,  3.4D-01,  1.7D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.265724  1 C  px                 9     -0.657140  1 C  pz         
-     3     -0.640901  1 C  px                35     -0.597790  6 Cl px         
-    31      0.489187  6 Cl px                23      0.450731  5 H  s          
-    21     -0.416292  4 H  s                  5      0.328654  1 C  pz         
-    37      0.316903  6 Cl pz                33     -0.260504  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.742681D-01
-              MO Center= -8.8D-02,  1.8D-01, -1.2D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.262288  1 C  pz                 5     -0.682395  1 C  pz         
-     7      0.630679  1 C  px                37     -0.604615  6 Cl pz         
-    33      0.490624  6 Cl pz                19     -0.420155  3 H  s          
-     3     -0.371878  1 C  px                35     -0.338080  6 Cl px         
-    31      0.277077  6 Cl px                21      0.261272  4 H  s          
-
-
- center of mass
- --------------
- x =   0.40994112 y =   0.36797573 z =   0.74426605
-
- moments of inertia (a.u.)
- ------------------
-         858.752203704583          11.508199166869          -8.572921981486
-          11.508199166869          70.246857069545        -160.151570368929
-          -8.572921981486        -160.151570368929         812.877286699986
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.46   1.99  0.42  1.42  1.18  1.45
-    2 F    9     9.78   1.98  0.42  2.47  1.58  3.33
-    3 H    1     0.64   0.42  0.22
-    4 H    1     0.72   0.48  0.25
-    5 H    1     0.72   0.48  0.25
-    6 Cl  17    17.68   2.00  1.96  5.91  1.07  2.94  0.95  2.85
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.963569      0.000000     13.265881
-     1   0 1 0     -1.292905      0.000000     14.014810
-     1   0 0 1     -1.956890      0.000000     24.361337
-
-     2   2 0 0    -19.864690      0.000000     14.500228
-     2   1 1 0     -1.212495      0.000000     -1.186984
-     2   1 0 1     -1.144121      0.000000     14.109668
-     2   0 2 0    -45.632971      0.000000    392.610464
-     2   0 1 1     -8.124068      0.000000     84.694574
-     2   0 0 2    -23.097878      0.000000     48.837755
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.154029   1.477237  -0.026742   -0.011787   0.015934  -0.020020
-   2 F       0.570684   5.183679   2.133325    0.001715   0.001137   0.003459
-   3 H       0.756486   2.189753   1.682525    0.007973   0.000201   0.012932
-   4 H       0.782897   1.706431  -1.804702    0.001289  -0.003279  -0.000291
-   5 H      -2.172847   1.301144  -0.060415   -0.001782  -0.004756   0.000365
-   6 Cl      0.569845  -2.747003   0.323791    0.002593  -0.009237   0.003556
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
-string: finished bead   6 energy=       -595.638451
- string: running bead                     7
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.14102987    1.33397337   -0.02332694     2.000
-     2    0.91389293    5.08018161    2.66480817     1.720
-     3    0.72965958    2.27817965    1.65690505     1.300
-     4    0.76631231    1.68973823   -1.80066032     1.300
-     5   -2.17249317    1.30105007   -0.06103241     1.300
-     6    0.54568606   -2.59414942    0.33405911     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   169 )     169
-    2 (     28,   450 )     450
-    3 (      4,    34 )      34
-    4 (     11,   166 )     166
-    5 (     16,   159 )     159
-    6 (     28,   467 )     467
- number of -cosmo- surface points =      108
- molecular surface =     89.860 angstrom**2
- molecular volume  =     55.330 angstrom**3
- G(cav/disp)       =      1.309 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     261.5s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     261.5s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.894D+04 #integrals = 1.790D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6448519884  4.85D-02  1.29D-02    256.6
-                 2     -595.6450715594  1.83D-03  1.15D-03    256.7
-                 3     -595.6450714115  3.51D-04  2.77D-04    256.8
-                 4     -595.6450709826  7.27D-05  5.75D-05    256.8
-                 5     -595.6450706468  1.11D-05  8.15D-06    256.9
-                 6     -595.6450706678  1.77D-06  1.00D-06    257.0
-                 7     -595.6450706404  2.41D-07  1.05D-07    257.1
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6450706404
- (electrostatic) solvation energy =       595.6450706404 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.645070640426
-      One-electron energy =  -1004.631246952162
-      Two-electron energy =    320.257742558039
- Nuclear repulsion energy =     82.271009580927
-             COSMO energy =      6.457424172770
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0549
-    2  -25.8367
-    3  -11.2219
-    4  -10.4457
-    5   -7.9092
-    6   -7.9068
-    7   -7.9067
-    8   -1.2638
-    9   -1.0457
-   10   -0.9073
-   11   -0.6012
-   12   -0.5910
-   13   -0.4561
-   14   -0.4219
-   15   -0.4197
-   16   -0.3690
-   17   -0.3664
-   18   -0.3340
-   19    0.1464
-   20    0.3058
-   21    0.3504
-   22    0.4560
-   23    0.7332
-   24    0.8142
-   25    0.8167
-   26    0.8837
-   27    0.9614
-   28    0.9838
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.263773D+00
-              MO Center=  4.8D-01,  2.7D+00,  1.4D+00, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.819678  2 F  s                 10     -0.252005  2 F  s          
-    11      0.230061  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.045695D+00
-              MO Center=  2.0D-01, -8.9D-01,  1.2D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.511954  6 Cl s                 34      0.442845  6 Cl s          
-    26     -0.412104  6 Cl s                  6      0.284943  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.072528D-01
-              MO Center= -3.3D-02,  3.3D-01, -2.1D-02, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.582954  1 C  s                 34     -0.310172  6 Cl s          
-    30     -0.263642  6 Cl s                 26      0.223003  6 Cl s          
-     2      0.193834  1 C  s                  1     -0.189139  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.012040D-01
-              MO Center= -1.8D-01,  6.8D-01, -2.1D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.327780  1 C  px                 7      0.253206  1 C  px         
-    21      0.228117  4 H  s                 23     -0.219878  5 H  s          
-     5     -0.208922  1 C  pz                22      0.172247  4 H  s          
-    24     -0.167204  5 H  s                  9     -0.162792  1 C  pz         
-
- Vector   12  Occ=2.000000D+00  E=-5.909933D-01
-              MO Center=  6.4D-02,  9.3D-01,  3.0D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.316993  1 C  pz                 9      0.276706  1 C  pz         
-    19      0.230646  3 H  s                  3      0.191397  1 C  px         
-     7      0.165929  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.561085D-01
-              MO Center=  2.1D-01, -7.0D-01,  2.0D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.481294  6 Cl py                36      0.416370  6 Cl py         
-    28     -0.228266  6 Cl py                 8     -0.206700  1 C  py         
-     4     -0.176713  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.218679D-01
-              MO Center=  2.9D-01, -1.2D+00,  2.2D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.506207  6 Cl pz                37      0.477915  6 Cl pz         
-    31      0.265839  6 Cl px                35      0.250907  6 Cl px         
-    29     -0.236476  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.196870D-01
-              MO Center=  2.7D-01, -1.3D+00,  1.6D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.510157  6 Cl px                35      0.482408  6 Cl px         
-    33     -0.270376  6 Cl pz                37     -0.255703  6 Cl pz         
-    27     -0.238167  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.689592D-01
-              MO Center=  4.8D-01,  2.7D+00,  1.4D+00, r^2= 4.5D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.569489  2 F  px                12      0.454764  2 F  px         
-    18     -0.288666  2 F  pz                14     -0.231038  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.664254D-01
-              MO Center=  4.8D-01,  2.6D+00,  1.4D+00, r^2= 6.6D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.507162  2 F  pz                14      0.401506  2 F  pz         
-    16      0.284358  2 F  px                17     -0.251112  2 F  py         
-    12      0.226042  2 F  px                13     -0.208850  2 F  py         
-    20      0.156865  3 H  s          
-
- Vector   18  Occ=2.000000D+00  E=-3.340247D-01
-              MO Center=  4.1D-01,  2.1D+00,  1.2D+00, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.509136  2 F  py                13      0.411630  2 F  py         
-     6      0.295175  1 C  s                 18      0.238746  2 F  pz         
-     9      0.230060  1 C  pz                20     -0.203557  3 H  s          
-    14      0.191906  2 F  pz                36     -0.176293  6 Cl py         
-     5      0.154274  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.464458D-01
-              MO Center=  2.6D-02,  1.5D-01,  4.2D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.829002  1 C  py                36      0.596751  6 Cl py         
-     6     -0.495697  1 C  s                  4      0.386781  1 C  py         
-    34      0.297230  6 Cl s                 32      0.283170  6 Cl py         
-    30      0.153885  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.058117D-01
-              MO Center= -3.7D-01,  7.9D-01, -4.5D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.022196  1 C  s                 24     -1.363652  5 H  s          
-    22     -1.330646  4 H  s                  9     -0.555832  1 C  pz         
-     7     -0.376409  1 C  px                20     -0.278232  3 H  s          
-     8      0.199968  1 C  py                30      0.150303  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.503772D-01
-              MO Center= -3.4D-01,  7.8D-01, -4.9D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.553340  4 H  s                 24     -1.510803  5 H  s          
-     7     -1.246426  1 C  px                 9      0.752966  1 C  pz         
-     3     -0.249193  1 C  px                 8     -0.170238  1 C  py         
-     5      0.150352  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 4.559596D-01
-              MO Center=  3.9D-01,  1.1D+00,  8.6D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.153985  3 H  s                  9     -1.130388  1 C  pz         
-     6     -0.893630  1 C  s                  7     -0.603364  1 C  px         
-     8     -0.497175  1 C  py                15     -0.372047  2 F  s          
-    22     -0.358462  4 H  s                 24     -0.359483  5 H  s          
-    17      0.334110  2 F  py                 5     -0.201704  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.332114D-01
-              MO Center=  3.5D-01, -1.7D+00,  2.0D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.706246  6 Cl s                 34     -1.659902  6 Cl s          
-    32     -0.477277  6 Cl py                26     -0.390127  6 Cl s          
-    36      0.342982  6 Cl py                 8     -0.172053  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.142292D-01
-              MO Center=  2.5D-01, -1.1D+00,  1.8D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.061842  6 Cl pz                37     -0.964639  6 Cl pz         
-    31      0.391598  6 Cl px                35     -0.353439  6 Cl px         
-     9     -0.320924  1 C  pz                29     -0.307920  6 Cl pz         
-    19      0.237958  3 H  s                  5      0.221573  1 C  pz         
-    36     -0.200895  6 Cl py                32      0.190932  6 Cl py         
-
- Vector   25  Occ=0.000000D+00  E= 8.167346D-01
-              MO Center=  2.6D-01, -1.1D+00,  1.6D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.053606  6 Cl px                35     -0.956147  6 Cl px         
-    33     -0.412898  6 Cl pz                37      0.374793  6 Cl pz         
-     7     -0.367917  1 C  px                27     -0.305469  6 Cl px         
-    23     -0.228567  5 H  s                  3      0.211531  1 C  px         
-    21      0.199632  4 H  s                 32      0.163051  6 Cl py         
-
- Vector   26  Occ=0.000000D+00  E= 8.836900D-01
-              MO Center=  1.4D-01, -6.6D-01,  7.8D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.416433  6 Cl py                34      1.105714  6 Cl s          
-    32     -1.018132  6 Cl py                 8      0.885145  1 C  py         
-    30     -0.790479  6 Cl s                  4     -0.309218  1 C  py         
-    28      0.281239  6 Cl py                35     -0.260556  6 Cl px         
-    21     -0.242192  4 H  s                 23     -0.236944  5 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.614140D-01
-              MO Center=  7.3D-02,  3.7D-01,  1.7D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.268053  1 C  px                 9     -0.728421  1 C  pz         
-     3     -0.643724  1 C  px                35     -0.565040  6 Cl px         
-    23      0.462423  5 H  s                 21     -0.450296  4 H  s          
-    31      0.409125  6 Cl px                 5      0.367691  1 C  pz         
-    37      0.331502  6 Cl pz                33     -0.241575  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.837614D-01
-              MO Center= -1.1D-01,  2.7D-01, -1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.257501  1 C  pz                 5     -0.702370  1 C  pz         
-     7      0.697290  1 C  px                37     -0.570995  6 Cl pz         
-     3     -0.414154  1 C  px                33      0.408522  6 Cl pz         
-    19     -0.398655  3 H  s                 35     -0.338208  6 Cl px         
-    21      0.300211  4 H  s                 23      0.288347  5 H  s          
-
-
- center of mass
- --------------
- x =   0.49383948 y =   0.39307861 z =   0.89609786
-
- moments of inertia (a.u.)
- ------------------
-         835.610133499565         -23.184853311925         -22.112778197438
-         -23.184853311925         105.038452899165        -202.874134376882
-         -22.112778197438        -202.874134376882         761.729095738944
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.59   1.99  0.39  1.46  1.22  1.53
-    2 F    9     9.81   1.98  0.42  2.47  1.58  3.36
-    3 H    1     0.63   0.40  0.23
-    4 H    1     0.73   0.48  0.26
-    5 H    1     0.73   0.47  0.26
-    6 Cl  17    17.50   2.00  1.96  5.91  1.09  2.95  0.92  2.68
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.150052      0.000000     15.978999
-     1   0 1 0     -2.015235      0.000000     14.893903
-     1   0 0 1     -2.410507      0.000000     29.317529
-
-     2   2 0 0    -20.252277      0.000000     18.537649
-     2   1 1 0     -3.025103      0.000000     16.721488
-     2   1 0 1     -2.212667      0.000000     24.998538
-     2   0 2 0    -44.113719      0.000000    367.092557
-     2   0 1 1    -10.677792      0.000000    107.573169
-     2   0 0 2    -25.426091      0.000000     71.802648
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.141030   1.333973  -0.023327   -0.010188   0.014595  -0.017163
-   2 F       0.913893   5.080182   2.664808   -0.001001   0.004184  -0.001571
-   3 H       0.729660   2.278180   1.656905    0.008769  -0.005105   0.013017
-   4 H       0.766312   1.689738  -1.800660    0.002131   0.000586   0.001245
-   5 H      -2.172493   1.301050  -0.061032   -0.001869  -0.001019   0.002435
-   6 Cl      0.545686  -2.594149   0.334059    0.002159  -0.013241   0.002037
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.39   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
-string: finished bead   7 energy=       -595.645071
- string: running bead                     8
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.13180643    1.27462048   -0.01413457     2.000
-     2    1.33319752    4.86002287    3.29308074     1.720
-     3    0.71175905    2.30489156    1.63488564     1.300
-     4    0.74937748    1.68334570   -1.79885490     1.300
-     5   -2.16417054    1.30039103   -0.07226902     1.300
-     6    0.55739932   -2.45980592    0.37825891     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   180 )     180
-    2 (     29,   472 )     472
-    3 (      4,    11 )      11
-    4 (     11,   168 )     168
-    5 (     16,   160 )     160
-    6 (     28,   463 )     463
+    1 (     22,     0 )       0
+    2 (     28,     0 )       0
+    3 (      8,     0 )       0
+    4 (     12,     0 )       0
+    5 (     13,     0 )       0
+    6 (     26,     0 )       0
  number of -cosmo- surface points =      109
- molecular surface =     91.009 angstrom**2
- molecular volume  =     56.125 angstrom**3
- G(cav/disp)       =      1.315 kcal/mol
+ molecular surface =    105.264 angstrom**2
+ molecular volume  =     65.212 angstrom**3
+ G(cav/disp)       =      1.386 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
  ...... end of -cosmo- initialization ......
 
 
@@ -119383,7 +83671,7 @@ string: finished bead   7 energy=       -595.645071
 
 
 
- Forming initial guess at     262.6s
+ Forming initial guess at     255.6s
 
 
  Loading old vectors from job with title :
@@ -119391,7 +83679,7 @@ string: finished bead   7 energy=       -595.645071
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     262.6s
+ Starting SCF solution at     255.6s
 
 
 
@@ -119405,288 +83693,276 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.859D+04 #integrals = 1.792D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6507692282  3.73D-02  1.37D-02    257.7
-                 2     -595.6508859972  1.25D-03  6.61D-04    257.7
-                 3     -595.6508847451  2.11D-04  1.58D-04    257.8
-                 4     -595.6508846933  4.03D-05  3.13D-05    257.9
-                 5     -595.6508846879  5.76D-06  3.98D-06    258.0
-                 6     -595.6508846452  1.63D-06  1.04D-06    258.1
-                 7     -595.6508846073  2.53D-07  1.16D-07    258.1
+                 1     -595.5664929858  2.70D-02  5.67D-03    255.7
+                 2     -595.5665527179  7.00D-04  3.51D-04    255.8
+                 3     -595.5665528574  4.80D-05  2.78D-05    256.0
+                 4     -595.5665528628  6.48D-06  3.72D-06    256.3
+                 5     -595.5665528588  1.08D-06  6.32D-07    256.4
+                 6     -595.5665528559  2.23D-07  1.55D-07    256.5
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6508846073
- (electrostatic) solvation energy =       595.6508846073 (******** kcal/mol)
+                 sol phase energy =      -595.5665528559
+ (electrostatic) solvation energy =       595.5665528559 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.650884607331
-      One-electron energy =  -1005.689579825759
-      Two-electron energy =    320.720179181060
- Nuclear repulsion energy =     82.852270971239
-             COSMO energy =      6.466245066130
+         Total SCF energy =   -595.566552855937
+      One-electron energy =  -1013.665732803834
+      Two-electron energy =    324.745043698951
+ Nuclear repulsion energy =     86.486531479692
+             COSMO energy =      6.867604769254
 
-        Time for solution =      0.6s
+        Time for solution =      0.9s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0682
-    2  -25.8264
-    3  -11.2145
-    4  -10.4601
-    5   -7.9238
-    6   -7.9208
-    7   -7.9208
-    8   -1.2524
-    9   -1.0673
-   10   -0.9037
-   11   -0.5974
-   12   -0.5867
-   13   -0.4734
-   14   -0.4299
-   15   -0.4278
-   16   -0.3599
-   17   -0.3592
-   18   -0.3324
-   19    0.1602
-   20    0.3091
-   21    0.3484
-   22    0.4772
-   23    0.7318
-   24    0.8110
-   25    0.8128
-   26    0.8706
-   27    0.9603
-   28    0.9854
+    1 -104.0572
+    2  -25.8141
+    3  -11.2200
+    4  -10.4492
+    5   -7.9128
+    6   -7.9102
+    7   -7.9100
+    8   -1.2400
+    9   -1.0757
+   10   -0.9344
+   11   -0.7007
+   12   -0.5502
+   13   -0.4450
+   14   -0.4258
+   15   -0.4132
+   16   -0.3501
+   17   -0.3494
+   18   -0.3298
+   19    0.1269
+   20    0.2592
+   21    0.3933
+   22    0.4321
+   23    0.7335
+   24    0.8154
+   25    0.8447
+   26    0.8839
+   27    0.9312
+   28    1.0489
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.252392D+00
-              MO Center=  7.0D-01,  2.6D+00,  1.7D+00, r^2= 3.9D-01
+ Vector    8  Occ=2.000000D+00  E=-1.239960D+00
+              MO Center=  2.1D-01,  2.5D+00,  1.4D+00, r^2= 3.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.821151  2 F  s                 10     -0.252392  2 F  s          
-    11      0.230272  2 F  s          
+    15      0.826021  2 F  s                 10     -0.252898  2 F  s          
+    11      0.229699  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.067344D+00
-              MO Center=  2.0D-01, -8.2D-01,  1.4D-01, r^2= 1.3D+00
+ Vector    9  Occ=2.000000D+00  E=-1.075661D+00
+              MO Center=  1.1D-01, -3.5D-01,  1.8D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.513154  6 Cl s                 34      0.427534  6 Cl s          
-    26     -0.410397  6 Cl s                  6      0.295835  1 C  s          
+    30      0.454535  6 Cl s                  6      0.385573  1 C  s          
+    34      0.375635  6 Cl s                 26     -0.365276  6 Cl s          
 
- Vector   10  Occ=2.000000D+00  E=-9.036953D-01
-              MO Center= -2.7D-02,  3.0D-01, -1.2D-02, r^2= 2.0D+00
+ Vector   10  Occ=2.000000D+00  E=-9.344353D-01
+              MO Center= -2.0D-02,  6.7D-02, -1.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.593262  1 C  s                 34     -0.319332  6 Cl s          
-    30     -0.270989  6 Cl s                 26      0.226653  6 Cl s          
-     1     -0.187789  1 C  s                  2      0.186331  1 C  s          
+     6      0.522315  1 C  s                 34     -0.390161  6 Cl s          
+    30     -0.354192  6 Cl s                 26      0.293875  6 Cl s          
+     2      0.176302  1 C  s                  1     -0.170596  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-5.973562D-01
-              MO Center= -1.7D-01,  6.1D-01, -2.0D-01, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-7.007202D-01
+              MO Center= -2.7D-01,  4.7D-01, -6.8D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.326299  1 C  px                 7      0.260029  1 C  px         
-    21      0.219391  4 H  s                 23     -0.217730  5 H  s          
-     5     -0.195810  1 C  pz                22      0.167426  4 H  s          
-    24     -0.166937  5 H  s                  9     -0.156591  1 C  pz         
+     3      0.307057  1 C  px                 7      0.274898  1 C  px         
+     5     -0.262797  1 C  pz                21      0.239332  4 H  s          
+     9     -0.237130  1 C  pz                23     -0.204606  5 H  s          
 
- Vector   12  Occ=2.000000D+00  E=-5.867181D-01
-              MO Center=  8.3D-02,  8.2D-01,  2.9D-01, r^2= 1.7D+00
+ Vector   12  Occ=2.000000D+00  E=-5.501993D-01
+              MO Center= -2.0D-01,  5.0D-01, -2.6D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.318053  1 C  pz                 9      0.285794  1 C  pz         
-    19      0.226888  3 H  s                  3      0.178542  1 C  px         
-     7      0.159471  1 C  px         
+     4      0.305214  1 C  py                 8      0.266514  1 C  py         
+    19      0.229010  3 H  s                 20      0.186608  3 H  s          
+     5      0.166252  1 C  pz                33      0.157707  6 Cl pz         
 
- Vector   13  Occ=2.000000D+00  E=-4.733694D-01
-              MO Center=  2.1D-01, -7.1D-01,  1.7D-01, r^2= 2.4D+00
+ Vector   13  Occ=2.000000D+00  E=-4.449704D-01
+              MO Center=  2.0D-01, -6.4D-01,  3.4D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.485259  6 Cl py                36      0.393842  6 Cl py         
-    28     -0.229282  6 Cl py                 8     -0.222458  1 C  py         
-     4     -0.205995  1 C  py         
+    32      0.460718  6 Cl py                36      0.411285  6 Cl py         
+    33     -0.223314  6 Cl pz                28     -0.217656  6 Cl py         
+    37     -0.189015  6 Cl pz                 9      0.163156  1 C  pz         
 
- Vector   14  Occ=2.000000D+00  E=-4.299370D-01
-              MO Center=  3.0D-01, -1.1D+00,  2.6D-01, r^2= 2.0D+00
+ Vector   14  Occ=2.000000D+00  E=-4.258034D-01
+              MO Center=  3.8D-01, -9.0D-01,  5.8D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.502456  6 Cl pz                37      0.465364  6 Cl pz         
-    31      0.270012  6 Cl px                35      0.249925  6 Cl px         
-    29     -0.233565  6 Cl pz         
+    33     -0.385743  6 Cl pz                31      0.383791  6 Cl px         
+    35      0.363854  6 Cl px                37     -0.362804  6 Cl pz         
+    32     -0.210390  6 Cl py                36     -0.200720  6 Cl py         
+    27     -0.179141  6 Cl px                29      0.179873  6 Cl pz         
 
- Vector   15  Occ=2.000000D+00  E=-4.277657D-01
-              MO Center=  2.6D-01, -1.2D+00,  1.7D-01, r^2= 1.5D+00
+ Vector   15  Occ=2.000000D+00  E=-4.131899D-01
+              MO Center=  2.7D-01, -6.0D-01,  4.7D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.506852  6 Cl px                35      0.470655  6 Cl px         
-    33     -0.278755  6 Cl pz                37     -0.258861  6 Cl pz         
-    27     -0.235489  6 Cl px         
+    31      0.412473  6 Cl px                35      0.391314  6 Cl px         
+    33      0.296741  6 Cl pz                37      0.275464  6 Cl pz         
+    32      0.193649  6 Cl py                27     -0.192244  6 Cl px         
+    36      0.185569  6 Cl py         
 
- Vector   16  Occ=2.000000D+00  E=-3.599249D-01
-              MO Center=  7.0D-01,  2.6D+00,  1.7D+00, r^2= 4.4D-01
+ Vector   16  Occ=2.000000D+00  E=-3.500585D-01
+              MO Center=  2.2D-01,  2.5D+00,  1.4D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.582586  2 F  px                12      0.464043  2 F  px         
-    18     -0.270097  2 F  pz                14     -0.215677  2 F  pz         
+    16      0.601726  2 F  px                12      0.477436  2 F  px         
+    18     -0.192388  2 F  pz                14     -0.153253  2 F  pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.592480D-01
-              MO Center=  7.0D-01,  2.6D+00,  1.7D+00, r^2= 4.8D-01
+ Vector   17  Occ=2.000000D+00  E=-3.494117D-01
+              MO Center=  2.2D-01,  2.4D+00,  1.4D+00, r^2= 5.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.466832  2 F  pz                14      0.369077  2 F  pz         
-    17     -0.369792  2 F  py                13     -0.298618  2 F  py         
-    16      0.238504  2 F  px                12      0.188802  2 F  px         
+    17      0.512236  2 F  py                13      0.406254  2 F  py         
+    18     -0.324414  2 F  pz                14     -0.257895  2 F  pz         
+    16     -0.212645  2 F  px                12     -0.168931  2 F  px         
 
- Vector   18  Occ=2.000000D+00  E=-3.323742D-01
-              MO Center=  6.0D-01,  2.2D+00,  1.5D+00, r^2= 1.9D+00
+ Vector   18  Occ=2.000000D+00  E=-3.298454D-01
+              MO Center=  1.6D-01,  2.2D+00,  1.2D+00, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.457964  2 F  py                13      0.374208  2 F  py         
-     6      0.318726  1 C  s                 18      0.315472  2 F  pz         
-    20     -0.271294  3 H  s                 14      0.258077  2 F  pz         
-     9      0.238369  1 C  pz         
+    18      0.471541  2 F  pz                14      0.383450  2 F  pz         
+    17      0.335779  2 F  py                20     -0.318733  3 H  s          
+     6      0.286334  1 C  s                 13      0.274196  2 F  py         
+     8      0.217980  1 C  py                 9      0.173118  1 C  pz         
 
- Vector   19  Occ=0.000000D+00  E= 1.602230D-01
-              MO Center=  5.1D-02,  8.2D-03,  5.6D-02, r^2= 2.5D+00
+ Vector   19  Occ=0.000000D+00  E= 1.269294D-01
+              MO Center= -1.9D-01,  2.1D-01, -3.8D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.867002  1 C  py                36      0.706096  6 Cl py         
-     6     -0.674709  1 C  s                 34      0.402178  6 Cl s          
-     4      0.358963  1 C  py                32      0.298245  6 Cl py         
-    30      0.153281  6 Cl s          
+     9     -0.568265  1 C  pz                 8      0.521092  1 C  py         
+    36      0.448635  6 Cl py                 7     -0.412326  1 C  px         
+    37     -0.379277  6 Cl pz                34      0.331765  6 Cl s          
+     6     -0.261137  1 C  s                  4      0.243398  1 C  py         
+     5     -0.229127  1 C  pz                32      0.214281  6 Cl py         
 
- Vector   20  Occ=0.000000D+00  E= 3.091200D-01
-              MO Center= -3.8D-01,  7.8D-01, -4.6D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 2.591717D-01
+              MO Center= -4.6D-01,  3.8D-01, -5.9D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.974743  1 C  s                 24     -1.377440  5 H  s          
-    22     -1.347749  4 H  s                  9     -0.615720  1 C  pz         
-     7     -0.415616  1 C  px                 8      0.253007  1 C  py         
-    20     -0.203488  3 H  s                 30      0.167122  6 Cl s          
+     6      1.813984  1 C  s                 24     -1.257178  5 H  s          
+    22     -1.098727  4 H  s                  8     -0.344637  1 C  py         
 
- Vector   21  Occ=0.000000D+00  E= 3.483730D-01
-              MO Center= -3.4D-01,  7.8D-01, -4.8D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.932725D-01
+              MO Center= -2.1D-01,  3.9D-01, -8.4D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.535212  4 H  s                 24     -1.503527  5 H  s          
-     7     -1.243112  1 C  px                 9      0.748339  1 C  pz         
-     3     -0.245693  1 C  px                 8     -0.169001  1 C  py         
+    22      2.269440  4 H  s                 24     -1.970449  5 H  s          
+     7     -1.579530  1 C  px                 9      1.209714  1 C  pz         
+     6     -0.289552  1 C  s                  3     -0.246159  1 C  px         
+     5      0.179859  1 C  pz         
 
- Vector   22  Occ=0.000000D+00  E= 4.771682D-01
-              MO Center=  3.6D-01,  1.1D+00,  8.3D-01, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 4.320978D-01
+              MO Center= -1.3D-01,  1.2D+00, -9.8D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.114649  3 H  s                  9     -1.091963  1 C  pz         
-     6     -0.929719  1 C  s                  7     -0.577350  1 C  px         
-     8     -0.539742  1 C  py                15     -0.360840  2 F  s          
-    24     -0.304962  5 H  s                 17      0.302910  2 F  py         
-    22     -0.302467  4 H  s                  5     -0.204770  1 C  pz         
+    20      2.017072  3 H  s                  6     -1.486718  1 C  s          
+     8     -0.894665  1 C  py                 9     -0.771453  1 C  pz         
+    24      0.299672  5 H  s                 30     -0.263337  6 Cl s          
+    15     -0.253500  2 F  s                 18      0.234293  2 F  pz         
+    34      0.212936  6 Cl s                  4     -0.206879  1 C  py         
 
- Vector   23  Occ=0.000000D+00  E= 7.318255D-01
-              MO Center=  3.6D-01, -1.6D+00,  2.4D-01, r^2= 2.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.335109D-01
+              MO Center=  5.4D-01, -1.2D+00,  7.8D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.698599  6 Cl s                 34     -1.693781  6 Cl s          
-    32     -0.500634  6 Cl py                26     -0.382879  6 Cl s          
-    36      0.323540  6 Cl py                 8     -0.231682  1 C  py         
-    28      0.151223  6 Cl py         
+    30      1.636889  6 Cl s                 34     -1.572248  6 Cl s          
+    32     -0.419579  6 Cl py                26     -0.376850  6 Cl s          
+    36      0.336763  6 Cl py                20      0.314198  3 H  s          
+    33      0.263120  6 Cl pz                 6     -0.254453  1 C  s          
+    31      0.217298  6 Cl px                37     -0.209938  6 Cl pz         
 
- Vector   24  Occ=0.000000D+00  E= 8.109834D-01
-              MO Center=  2.7D-01, -1.1D+00,  2.2D-01, r^2= 2.3D+00
+ Vector   24  Occ=0.000000D+00  E= 8.154171D-01
+              MO Center=  2.5D-01, -6.6D-01,  3.9D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.063690  6 Cl pz                37     -0.977360  6 Cl pz         
-    31      0.412896  6 Cl px                35     -0.375182  6 Cl px         
-    29     -0.307288  6 Cl pz                36     -0.261602  6 Cl py         
-    32      0.240489  6 Cl py                 9     -0.234950  1 C  pz         
-    19      0.223896  3 H  s                  5      0.185900  1 C  pz         
+    33      0.781244  6 Cl pz                37     -0.735434  6 Cl pz         
+    32      0.636245  6 Cl py                36     -0.555754  6 Cl py         
+    31      0.460464  6 Cl px                35     -0.424346  6 Cl px         
+     9     -0.242555  1 C  pz                 5      0.230151  1 C  pz         
+    29     -0.225897  6 Cl pz                19      0.222126  3 H  s          
 
- Vector   25  Occ=0.000000D+00  E= 8.127901D-01
-              MO Center=  2.7D-01, -1.1D+00,  1.8D-01, r^2= 2.3D+00
+ Vector   25  Occ=0.000000D+00  E= 8.446653D-01
+              MO Center=  3.8D-01, -9.4D-01,  6.1D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.059089  6 Cl px                35     -0.971494  6 Cl px         
-    33     -0.445073  6 Cl pz                37      0.408867  6 Cl pz         
-    27     -0.305966  6 Cl px                 7     -0.286420  1 C  px         
-    23     -0.210124  5 H  s                 21      0.187744  4 H  s          
-     3      0.181920  1 C  px                32      0.166577  6 Cl py         
+    31      1.026926  6 Cl px                35     -1.029618  6 Cl px         
+    37      0.683754  6 Cl pz                33     -0.673216  6 Cl pz         
+    24     -0.346242  5 H  s                 27     -0.291990  6 Cl px         
+    22      0.221560  4 H  s                 29      0.191860  6 Cl pz         
 
- Vector   26  Occ=0.000000D+00  E= 8.705895D-01
-              MO Center=  1.6D-01, -7.1D-01,  1.1D-01, r^2= 3.1D+00
+ Vector   26  Occ=0.000000D+00  E= 8.839281D-01
+              MO Center=  1.4D-01, -3.1D-01,  2.0D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.493794  6 Cl py                34      1.268997  6 Cl s          
-    32     -1.004188  6 Cl py                 8      0.975758  1 C  py         
-    30     -0.854478  6 Cl s                 35     -0.319719  6 Cl px         
-     4     -0.316212  1 C  py                 6     -0.308551  1 C  s          
-    28      0.277777  6 Cl py                31      0.230164  6 Cl px         
+    36      1.219843  6 Cl py                34      1.061583  6 Cl s          
+    32     -0.909372  6 Cl py                 9     -0.782375  1 C  pz         
+    30     -0.744955  6 Cl s                 37     -0.472049  6 Cl pz         
+     5      0.455025  1 C  pz                 8      0.451734  1 C  py         
+    35     -0.421308  6 Cl px                20     -0.381802  3 H  s          
 
- Vector   27  Occ=0.000000D+00  E= 9.602834D-01
-              MO Center=  6.4D-02,  4.0D-01,  1.6D-01, r^2= 2.6D+00
+ Vector   27  Occ=0.000000D+00  E= 9.312240D-01
+              MO Center= -2.3D-01,  6.8D-03, -4.4D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.269690  1 C  px                 9     -0.733069  1 C  pz         
-     3     -0.652610  1 C  px                35     -0.554776  6 Cl px         
-    23      0.474377  5 H  s                 21     -0.462602  4 H  s          
-     5      0.374849  1 C  pz                31      0.365634  6 Cl px         
-    37      0.325229  6 Cl pz                33     -0.215796  6 Cl pz         
+     8      1.078025  1 C  py                34      0.819734  6 Cl s          
+    37     -0.772297  6 Cl pz                30     -0.580077  6 Cl s          
+     4     -0.576503  1 C  py                33      0.512216  6 Cl pz         
+    35     -0.511393  6 Cl px                19     -0.462679  3 H  s          
+    22     -0.434858  4 H  s                 24     -0.370713  5 H  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.854459D-01
-              MO Center= -1.2D-01,  3.3D-01, -1.6D-01, r^2= 2.4D+00
+ Vector   28  Occ=0.000000D+00  E= 1.048871D+00
+              MO Center= -3.6D-01,  5.2D-01, -6.1D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.289013  1 C  pz                 7      0.723023  1 C  px         
-     5     -0.717362  1 C  pz                37     -0.548314  6 Cl pz         
-     3     -0.421649  1 C  px                19     -0.394044  3 H  s          
-    33      0.353671  6 Cl pz                21      0.324330  4 H  s          
-    35     -0.315300  6 Cl px                23      0.313292  5 H  s          
+     8     -0.740927  1 C  py                 4      0.694430  1 C  py         
+     6     -0.512925  1 C  s                  7      0.513065  1 C  px         
+     3     -0.509808  1 C  px                 5     -0.474708  1 C  pz         
+    32     -0.377414  6 Cl py                36      0.352583  6 Cl py         
+    30     -0.334978  6 Cl s                 33      0.315265  6 Cl pz         
 
 
  center of mass
  --------------
- x =   0.61645997 y =   0.39050948 z =   1.09265184
+ x =   0.35086800 y =   0.61977658 z =   1.05662742
 
  moments of inertia (a.u.)
  ------------------
-         813.836714904634         -56.616079548018         -44.305724560529
-         -56.616079548018         159.044539175362        -242.519668161899
-         -44.305724560529        -242.519668161899         703.631964776182
+         645.839155156077          33.336096993233         -32.050476043763
+          33.336096993233         149.665012786730         -99.002939863831
+         -32.050476043763         -99.002939863831         543.922363617313
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.68   1.99  0.37  1.49  1.24  1.59
-    2 F    9     9.81   1.98  0.42  2.47  1.57  3.36
-    3 H    1     0.65   0.40  0.25
-    4 H    1     0.74   0.47  0.26
-    5 H    1     0.74   0.47  0.26
-    6 Cl  17    17.39   2.00  1.96  5.91  1.10  2.96  0.91  2.55
+    1 C    6     6.79   1.99  0.40  1.53  1.18  1.69
+    2 F    9     9.84   1.98  0.42  2.47  1.58  3.38
+    3 H    1     0.68   0.45  0.24
+    4 H    1     0.62   0.47  0.15
+    5 H    1     0.60   0.45  0.15
+    6 Cl  17    17.46   2.00  1.96  5.91  1.09  2.96  0.92  2.62
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -119695,19 +83971,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -1.472245      0.000000     19.980693
-     1   0 1 0     -2.327891      0.000000     14.859856
-     1   0 0 1     -2.990919      0.000000     35.747083
+     1   1 0 0     -0.941153      0.000000     10.767248
+     1   0 1 0     -2.448815      0.000000     22.012221
+     1   0 0 1     -3.212918      0.000000     33.257475
 
-     2   2 0 0    -21.030925      0.000000     27.134578
-     2   1 1 0     -4.803458      0.000000     34.085436
-     2   1 0 1     -3.923012      0.000000     43.080449
-     2   0 2 0    -41.853734      0.000000    335.024507
-     2   0 1 1    -13.049375      0.000000    128.760554
-     2   0 0 2    -28.721843      0.000000    105.946935
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -19.471173      0.000000     18.603018
+     2   1 1 0     -1.250866      0.000000    -10.094272
+     2   1 0 1     -2.510344      0.000000     26.997933
+     2   0 2 0    -40.106184      0.000000    264.781494
+     2   0 1 1    -10.288880      0.000000     65.630016
+     2   0 0 2    -26.030524      0.000000    100.354567
 
                               NWChem Gradients Module
                               -----------------------
@@ -119724,41 +83997,67 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.131806   1.274620  -0.014135   -0.005982   0.003768  -0.010622
-   2 F       1.333198   4.860023   3.293081   -0.000401   0.007193   0.000443
-   3 H       0.711759   2.304892   1.634886    0.005592  -0.003882   0.008167
-   4 H       0.749377   1.683346  -1.798855    0.001905   0.001525   0.000331
-   5 H      -2.164171   1.300391  -0.072269   -0.001440   0.000162   0.001975
-   6 Cl      0.557399  -2.459806   0.378259    0.000325  -0.008768  -0.000295
+   1 C      -0.632367   0.991930  -1.238284   -0.014542  -0.016947  -0.107361
+   2 F       0.406542   4.677800   2.629686    0.000642   0.000721   0.006062
+   3 H      -0.156201   2.559818  -0.083473   -0.023693  -0.030296  -0.024146
+   4 H       0.802136   0.959741  -2.475155   -0.012517   0.019948   0.082572
+   5 H      -2.213751   0.723712  -0.097837    0.069070   0.016731   0.048725
+   6 Cl      0.733553  -1.781343   1.157440   -0.018959   0.009843  -0.005851
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
-string: finished bead   8 energy=       -595.650885
- string: running bead                     9
+ string: finished bead   3 energy=       -595.566553
+ string: running bead                     4
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.58711427    0.91885558   -1.19317453     2.000
+     2    1.09792222    6.05845074    3.35533565     1.720
+     3   -0.29949774    2.78310035    0.07814876     1.300
+     4    0.79312223    0.98783061   -2.68773265     1.300
+     5   -2.68033643    0.70588290   -0.70991254     1.300
+     6    1.01081160   -2.68807390    1.50957043     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     23,     0 )       0
+    2 (     31,     0 )       0
+    3 (     15,     0 )       0
+    4 (     12,     0 )       0
+    5 (     15,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      124
+ molecular surface =    118.454 angstrom**2
+ molecular volume  =     72.126 angstrom**3
+ G(cav/disp)       =      1.452 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -119767,31 +84066,6 @@ string: finished bead   8 energy=       -595.650885
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.13096533    1.27392441   -0.01262183     2.000
-     2    1.76707099    4.59057817    3.95475382     1.720
-     3    0.69367909    2.30629143    1.60785993     1.300
-     4    0.73269496    1.67837048   -1.80503279     1.300
-     5   -2.16112725    1.30347048   -0.08856002     1.300
-     6    0.61257751   -2.34655846    0.46852226     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   195 )     195
-    2 (     29,   494 )     494
-    3 (      0,     0 )       0
-    4 (     11,   169 )     169
-    5 (     16,   162 )     162
-    6 (     28,   459 )     459
- number of -cosmo- surface points =      106
- molecular surface =     92.869 angstrom**2
- molecular volume  =     57.303 angstrom**3
- G(cav/disp)       =      1.324 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -119827,7 +84101,7 @@ string: finished bead   8 energy=       -595.650885
 
 
 
- Forming initial guess at     263.7s
+ Forming initial guess at     256.7s
 
 
  Loading old vectors from job with title :
@@ -119835,7 +84109,7 @@ string: finished bead   8 energy=       -595.650885
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     263.7s
+ Starting SCF solution at     256.8s
 
 
 
@@ -119848,290 +84122,1577 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 109 long, buffer is 106
-rtdb_seq_get: "cosmo:qrawe" is 109 long, buffer is 106
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.818D+04 #integrals = 1.769D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6522145481  3.04D-02  1.06D-02    258.7
-                 2     -595.6522980549  7.33D-04  2.39D-04    258.8
-                 3     -595.6522979444  7.95D-05  3.67D-05    258.9
-                 4     -595.6522979922  1.16D-05  5.20D-06    259.0
-                 5     -595.6522977878  1.53D-06  1.28D-06    259.0
-                 6     -595.6522977413  2.25D-07  9.83D-08    259.1
+                 1     -595.5585985764  2.54D-02  6.78D-03    256.8
+                 2     -595.5586615154  8.06D-04  3.98D-04    256.9
+                 3     -595.5586617132  1.36D-04  1.11D-04    257.2
+                 4     -595.5586617207  3.42D-05  2.94D-05    257.4
+                 5     -595.5586617195  9.02D-06  7.79D-06    257.6
+                 6     -595.5586617290  2.41D-06  2.08D-06    257.7
+                 7     -595.5586617261  6.63D-07  5.74D-07    257.9
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6522977413
- (electrostatic) solvation energy =       595.6522977413 (******** kcal/mol)
+                 sol phase energy =      -595.5586617261
+ (electrostatic) solvation energy =       595.5586617261 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.652297741331
-      One-electron energy =  -1005.047779689941
-      Two-electron energy =    320.358313104056
- Nuclear repulsion energy =     82.584546288397
-             COSMO energy =      6.452622556157
+         Total SCF energy =   -595.558661726117
+      One-electron energy =   -977.100177360199
+      Two-electron energy =    306.673790350412
+ Nuclear repulsion energy =     68.534935597704
+             COSMO energy =      6.332789685967
 
-        Time for solution =      0.5s
+        Time for solution =      1.1s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0755
-    2  -25.8138
-    3  -11.2188
-    4  -10.4682
-    5   -7.9319
-    6   -7.9286
-    7   -7.9286
-    8   -1.2386
-    9   -1.0816
-   10   -0.9077
-   11   -0.6012
-   12   -0.5940
-   13   -0.4843
-   14   -0.4333
-   15   -0.4324
-   16   -0.3488
-   17   -0.3487
-   18   -0.3296
-   19    0.1651
-   20    0.3092
-   21    0.3447
-   22    0.4602
-   23    0.7303
-   24    0.8092
-   25    0.8097
+    1 -104.0488
+    2  -25.7705
+    3  -11.3230
+    4  -10.4365
+    5   -7.8997
+    6   -7.8982
+    7   -7.8982
+    8   -1.2080
+    9   -1.0117
+   10   -0.9510
+   11   -0.6778
+   12   -0.5581
+   13   -0.4191
+   14   -0.4143
+   15   -0.4130
+   16   -0.3183
+   17   -0.3183
+   18   -0.3118
+   19    0.0349
+   20    0.2359
+   21    0.2790
+   22    0.3447
+   23    0.7144
+   24    0.8018
+   25    0.8171
+   26    0.8723
+   27    0.9453
+   28    1.0073
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.208044D+00
+              MO Center=  5.8D-01,  3.2D+00,  1.8D+00, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.840208  2 F  s                 10     -0.254266  2 F  s          
+    11      0.226305  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.011682D+00
+              MO Center=  3.5D-01, -9.9D-01,  4.9D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.511933  6 Cl s                 34      0.468318  6 Cl s          
+    26     -0.414582  6 Cl s                  6      0.281077  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.510094D-01
+              MO Center= -1.4D-01,  2.0D-01, -3.5D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.562846  1 C  s                 34     -0.275288  6 Cl s          
+    30     -0.261366  6 Cl s                 26      0.219439  6 Cl s          
+     2      0.207373  1 C  s                  1     -0.188966  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.778025D-01
+              MO Center= -3.4D-01,  4.8D-01, -7.4D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.340531  1 C  px                 7      0.285670  1 C  px         
+     5     -0.239428  1 C  pz                21      0.237785  4 H  s          
+    23     -0.200812  5 H  s                  9     -0.197901  1 C  pz         
+
+ Vector   12  Occ=2.000000D+00  E=-5.581477D-01
+              MO Center= -3.5D-01,  7.0D-01, -4.3D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.291103  1 C  py                 8      0.258092  1 C  py         
+    19      0.244058  3 H  s                  5      0.227739  1 C  pz         
+    20      0.227142  3 H  s                  9      0.193221  1 C  pz         
+     3      0.167581  1 C  px         
+
+ Vector   13  Occ=2.000000D+00  E=-4.191430D-01
+              MO Center=  4.1D-01, -1.1D+00,  5.8D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.444766  6 Cl py                36      0.433738  6 Cl py         
+    33     -0.229133  6 Cl pz                37     -0.223652  6 Cl pz         
+    28     -0.211550  6 Cl py         
+
+ Vector   14  Occ=2.000000D+00  E=-4.142863D-01
+              MO Center=  5.3D-01, -1.4D+00,  7.9D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.467854  6 Cl px                35      0.448291  6 Cl px         
+    33     -0.337608  6 Cl pz                37     -0.323074  6 Cl pz         
+    27     -0.219366  6 Cl px                29      0.158229  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.129937D-01
+              MO Center=  5.2D-01, -1.4D+00,  7.8D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.380329  6 Cl pz                37      0.364935  6 Cl pz         
+    31      0.315193  6 Cl px                35      0.302378  6 Cl px         
+    32      0.297410  6 Cl py                36      0.282943  6 Cl py         
+    29     -0.178570  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.183352D-01
+              MO Center=  5.8D-01,  3.2D+00,  1.8D+00, r^2= 4.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.617224  2 F  px                12      0.482081  2 F  px         
+    18     -0.150765  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.182622D-01
+              MO Center=  5.8D-01,  3.2D+00,  1.8D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.465735  2 F  py                18     -0.452096  2 F  pz         
+    13      0.363786  2 F  py                14     -0.353116  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.117886D-01
+              MO Center=  5.6D-01,  3.2D+00,  1.7D+00, r^2= 6.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.433828  2 F  pz                17      0.425305  2 F  py         
+    14      0.336660  2 F  pz                13      0.330165  2 F  py         
+    20     -0.214241  3 H  s                 16      0.198016  2 F  px         
+     6      0.154572  1 C  s                 12      0.153759  2 F  px         
+
+ Vector   19  Occ=0.000000D+00  E= 3.486428D-02
+              MO Center= -1.2D-01,  8.9D-02, -3.2D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.482486  1 C  py                 9     -0.417694  1 C  pz         
+     6     -0.335161  1 C  s                 36      0.289756  6 Cl py         
+     4      0.280449  1 C  py                 7     -0.270153  1 C  px         
+     5     -0.241149  1 C  pz                37     -0.211840  6 Cl pz         
+    32      0.203788  6 Cl py                 3     -0.155861  1 C  px         
+
+ Vector   20  Occ=0.000000D+00  E= 2.359176D-01
+              MO Center= -7.1D-01,  4.2D-01, -7.8D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.534606  1 C  s                 24     -1.240458  5 H  s          
+    22     -0.976380  4 H  s                  9     -0.361635  1 C  pz         
+     7     -0.358723  1 C  px         
+
+ Vector   21  Occ=0.000000D+00  E= 2.789532D-01
+              MO Center= -1.6D-01,  1.3D+00, -4.7D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.595861  3 H  s                  6     -1.039119  1 C  s          
+     8     -0.792844  1 C  py                 9     -0.479082  1 C  pz         
+     4     -0.244670  1 C  py                 7     -0.210326  1 C  px         
+    22      0.171331  4 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 3.446965D-01
+              MO Center= -2.8D-01,  4.6D-01, -1.1D+00, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.868554  4 H  s                 24     -1.436549  5 H  s          
+     7     -1.320618  1 C  px                 9      0.900582  1 C  pz         
+     3     -0.279539  1 C  px                 6     -0.249322  1 C  s          
+     5      0.184303  1 C  pz                20     -0.150032  3 H  s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.143857D-01
+              MO Center=  5.8D-01, -1.6D+00,  8.6D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.758793  6 Cl s                 34     -1.642885  6 Cl s          
+    26     -0.413559  6 Cl s                 32     -0.232607  6 Cl py         
+    36      0.203052  6 Cl py                 4     -0.175978  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.017727D-01
+              MO Center=  2.6D-01, -8.7D-01,  3.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.830921  6 Cl pz                37     -0.763034  6 Cl pz         
+    32      0.524890  6 Cl py                36     -0.464166  6 Cl py         
+     9     -0.411305  1 C  pz                 5      0.344707  1 C  pz         
+    31      0.310050  6 Cl px                35     -0.287648  6 Cl px         
+    29     -0.241737  6 Cl pz                 4      0.231997  1 C  py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.171231D-01
+              MO Center=  4.7D-01, -1.2D+00,  6.7D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.047086  6 Cl px                35     -0.965023  6 Cl px         
+    33     -0.500151  6 Cl pz                37      0.466823  6 Cl pz         
+     7     -0.450723  1 C  px                27     -0.303523  6 Cl px         
+     9      0.267454  1 C  pz                22      0.202611  4 H  s          
+    24     -0.194473  5 H  s                 21      0.188484  4 H  s          
+
+ Vector   26  Occ=0.000000D+00  E= 8.722854D-01
+              MO Center=  1.9D-01, -7.7D-01,  2.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -1.053705  6 Cl py                32      1.010720  6 Cl py         
+     9      0.501887  1 C  pz                21      0.385527  4 H  s          
+    23      0.351237  5 H  s                 34     -0.343540  6 Cl s          
+    30      0.291083  6 Cl s                 35      0.291626  6 Cl px         
+    28     -0.286868  6 Cl py                31     -0.272081  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.453040D-01
+              MO Center= -1.6D-02, -3.8D-01, -1.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -0.708811  6 Cl pz                33      0.687960  6 Cl pz         
+     9      0.612121  1 C  pz                 5     -0.601276  1 C  pz         
+     8      0.454984  1 C  py                35     -0.423048  6 Cl px         
+    31      0.409024  6 Cl px                 3     -0.394825  1 C  px         
+     7      0.368515  1 C  px                19     -0.299862  3 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.007279D+00
+              MO Center= -2.8D-01,  5.1D-01, -6.5D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.148245  1 C  py                 4     -0.908875  1 C  py         
+     9     -0.452798  1 C  pz                 7      0.413813  1 C  px         
+    19     -0.368141  3 H  s                  5      0.365665  1 C  pz         
+    34      0.363766  6 Cl s                  6      0.300602  1 C  s          
+    21     -0.280048  4 H  s                 32      0.260415  6 Cl py         
+
+
+ center of mass
+ --------------
+ x =   0.68062034 y =   0.53108776 z =   1.43309677
+
+ moments of inertia (a.u.)
+ ------------------
+        1126.737149692120           2.012285818803         -64.205710663460
+           2.012285818803         215.536096425053        -175.677414572308
+         -64.205710663460        -175.677414572308         988.745172119403
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.42   1.99  0.41  1.36  1.16  1.51
+    2 F    9     9.95   1.98  0.41  2.48  1.60  3.48
+    3 H    1     0.71   0.40  0.31
+    4 H    1     0.63   0.45  0.18
+    5 H    1     0.62   0.41  0.21
+    6 Cl  17    17.66   2.00  1.96  5.91  1.08  2.92  0.95  2.85
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -2.195406      0.000000     21.355700
+     1   0 1 0     -3.166854      0.000000     18.818748
+     1   0 0 1     -4.950652      0.000000     45.382175
+
+     2   2 0 0    -20.131588      0.000000     38.189645
+     2   1 1 0     -5.324907      0.000000      8.495148
+     2   1 0 1     -4.777248      0.000000     63.046108
+     2   0 2 0    -58.398914      0.000000    467.466531
+     2   0 1 1    -17.973984      0.000000    104.453221
+     2   0 0 2    -30.766168      0.000000    156.340128
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.587114   0.918856  -1.193175    0.024121  -0.076341  -0.092065
+   2 F       1.097922   6.058451   3.355336    0.004919   0.010077   0.010800
+   3 H      -0.299498   2.783100   0.078149   -0.018228   0.049678   0.014688
+   4 H       0.793122   0.987831  -2.687733    0.014293   0.023427   0.007289
+   5 H      -2.680336   0.705883  -0.709913   -0.037902   0.027755   0.035350
+   6 Cl      1.010812  -2.688074   1.509570    0.012797  -0.034595   0.023938
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   4 energy=       -595.558662
+ string: running bead                     5
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.49435187    0.87518854   -1.00229644     2.000
+     2    0.97368635    7.33613493    3.40163160     1.720
+     3   -0.03291584    2.97140700    0.40510879     1.300
+     4    0.75837850    0.99056853   -2.70955596     1.300
+     5   -2.68587910    0.41269450   -1.87837102     1.300
+     6    0.98747197   -2.96835491    1.47425680     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     20,     0 )       0
+    2 (     32,     0 )       0
+    3 (     18,     0 )       0
+    4 (     15,     0 )       0
+    5 (     18,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      131
+ molecular surface =    126.374 angstrom**2
+ molecular volume  =     76.146 angstrom**3
+ G(cav/disp)       =      1.492 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     258.1s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     258.1s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5070069096  2.91D-01  7.96D-02    258.1
+                 2     -595.5143118451  3.34D-02  2.60D-02    258.2
+                 3     -595.5147581368  9.16D-03  6.63D-03    258.4
+                 4     -595.5147972027  2.81D-03  2.02D-03    258.5
+                 5     -595.5148009304  8.61D-04  6.13D-04    258.7
+                 6     -595.5148012802  2.63D-04  1.86D-04    258.9
+                 7     -595.5148013145  8.02D-05  5.67D-05    259.2
+                 8     -595.5148013193  2.44D-05  1.73D-05    259.4
+                 9     -595.5148013151  7.45D-06  5.27D-06    259.5
+                10     -595.5148013079  2.26D-06  1.61D-06    259.7
+                11     -595.5148013098  7.03D-07  5.05D-07    259.8
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5148013098
+ (electrostatic) solvation energy =       595.5148013098 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.514801309841
+      One-electron energy =   -965.848983103026
+      Two-electron energy =    301.114015514077
+ Nuclear repulsion energy =     63.237099942420
+             COSMO energy =      5.983066336687
+
+        Time for solution =      1.8s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0595
+    2  -25.7576
+    3  -11.3452
+    4  -10.4468
+    5   -7.9100
+    6   -7.9084
+    7   -7.9084
+    8   -1.2011
+    9   -1.0125
+   10   -0.9215
+   11   -0.5806
+   12   -0.5654
+   13   -0.4246
+   14   -0.4204
+   15   -0.4199
+   16   -0.3105
+   17   -0.3104
+   18   -0.3078
+   19    0.0178
+   20    0.1990
+   21    0.2605
+   22    0.2965
+   23    0.7113
+   24    0.7978
+   25    0.8117
+   26    0.8964
+   27    0.9526
+   28    1.0238
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.201082D+00
+              MO Center=  5.1D-01,  3.9D+00,  1.8D+00, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.842284  2 F  s                 10     -0.254350  2 F  s          
+    11      0.225105  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.012483D+00
+              MO Center=  4.6D-01, -1.4D+00,  6.6D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.556267  6 Cl s                 34      0.511359  6 Cl s          
+    26     -0.450425  6 Cl s                  6      0.169238  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.215106D-01
+              MO Center= -1.7D-01,  3.8D-01, -6.3D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.620671  1 C  s                  2      0.213733  1 C  s          
+     1     -0.201508  1 C  s                 34     -0.171443  6 Cl s          
+    21      0.159627  4 H  s                 30     -0.158360  6 Cl s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.805749D-01
+              MO Center= -4.3D-01,  4.0D-01, -7.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.369446  1 C  px                 7      0.310475  1 C  px         
+    21      0.220770  4 H  s                 23     -0.201226  5 H  s          
+    24     -0.193283  5 H  s                 22      0.179404  4 H  s          
+     5     -0.156772  1 C  pz         
+
+ Vector   12  Occ=2.000000D+00  E=-5.653874D-01
+              MO Center= -2.2D-01,  7.8D-01, -3.2D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.298452  1 C  pz                 9      0.272878  1 C  pz         
+    20      0.229989  3 H  s                 19      0.223734  3 H  s          
+     4      0.219849  1 C  py                 8      0.213622  1 C  py         
+
+ Vector   13  Occ=2.000000D+00  E=-4.246241D-01
+              MO Center=  3.9D-01, -1.2D+00,  5.7D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.363694  6 Cl pz                37     -0.350080  6 Cl pz         
+    32      0.335308  6 Cl py                36      0.326141  6 Cl py         
+    29      0.172299  6 Cl pz                 8     -0.162047  1 C  py         
+    28     -0.160170  6 Cl py         
+
+ Vector   14  Occ=2.000000D+00  E=-4.204157D-01
+              MO Center=  5.1D-01, -1.6D+00,  7.6D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.564874  6 Cl px                35      0.534049  6 Cl px         
+    27     -0.264191  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-4.199402D-01
+              MO Center=  5.1D-01, -1.5D+00,  7.5D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.424951  6 Cl pz                37      0.400139  6 Cl pz         
+    32      0.391552  6 Cl py                36      0.371393  6 Cl py         
+    29     -0.198175  6 Cl pz                28     -0.183719  6 Cl py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.104914D-01
+              MO Center=  5.2D-01,  3.9D+00,  1.8D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.609215  2 F  px                12      0.472711  2 F  px         
+    17     -0.183987  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.103809D-01
+              MO Center=  5.2D-01,  3.9D+00,  1.8D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.537299  2 F  pz                14      0.416968  2 F  pz         
+    17     -0.300468  2 F  py                13     -0.233318  2 F  py         
+    16     -0.211315  2 F  px                12     -0.164041  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.077534D-01
+              MO Center=  5.1D-01,  3.9D+00,  1.8D+00, r^2= 5.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.544772  2 F  py                13      0.420724  2 F  py         
+    18      0.339198  2 F  pz                14      0.261695  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 1.777376D-02
+              MO Center= -8.3D-02, -1.9D-02, -1.8D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.505026  1 C  s                  8     -0.472691  1 C  py         
+     9      0.333815  1 C  pz                36     -0.305823  6 Cl py         
+     4     -0.289794  1 C  py                32     -0.223530  6 Cl py         
+     5      0.210733  1 C  pz                37      0.194184  6 Cl pz         
+    20     -0.169753  3 H  s                  7      0.162521  1 C  px         
+
+ Vector   20  Occ=0.000000D+00  E= 1.990190D-01
+              MO Center= -4.2D-01,  1.0D+00, -2.6D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.153723  1 C  s                 20     -1.048698  3 H  s          
+    24     -0.748685  5 H  s                  8      0.541968  1 C  py         
+     7     -0.301192  1 C  px                22     -0.223159  4 H  s          
+     4      0.208528  1 C  py         
+
+ Vector   21  Occ=0.000000D+00  E= 2.605176D-01
+              MO Center= -8.6D-01,  5.9D-01, -6.2D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.295579  5 H  s                 20     -0.816837  3 H  s          
+     7      0.752087  1 C  px                 9      0.575203  1 C  pz         
+     8      0.520966  1 C  py                 6     -0.372636  1 C  s          
+     3      0.242086  1 C  px                 5      0.183037  1 C  pz         
+     4      0.174525  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 2.964514D-01
+              MO Center=  3.4D-01,  5.2D-01, -1.4D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.855669  4 H  s                  6     -1.047329  1 C  s          
+     9      0.850413  1 C  pz                 7     -0.719625  1 C  px         
+     5      0.217227  1 C  pz                 3     -0.190530  1 C  px         
+    24     -0.151019  5 H  s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.113329D-01
+              MO Center=  5.9D-01, -1.8D+00,  8.8D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.755264  6 Cl s                 34     -1.640264  6 Cl s          
+    26     -0.412071  6 Cl s                 32     -0.256463  6 Cl py         
+    36      0.227555  6 Cl py                 4     -0.163809  1 C  py         
+    33      0.153626  6 Cl pz         
+
+ Vector   24  Occ=0.000000D+00  E= 7.978426D-01
+              MO Center=  3.3D-01, -1.1D+00,  4.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.836035  6 Cl px                35     -0.761868  6 Cl px         
+    33     -0.671843  6 Cl pz                37      0.617090  6 Cl pz         
+     7     -0.363120  1 C  px                 9      0.341619  1 C  pz         
+     3      0.298402  1 C  px                21      0.284969  4 H  s          
+     5     -0.247589  1 C  pz                27     -0.243020  6 Cl px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.116977D-01
+              MO Center=  4.5D-01, -1.4D+00,  6.6D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.719180  6 Cl pz                32      0.675900  6 Cl py         
+    37     -0.673070  6 Cl pz                31      0.635266  6 Cl px         
+    36     -0.627396  6 Cl py                35     -0.594433  6 Cl px         
+    29     -0.207913  6 Cl pz                28     -0.195540  6 Cl py         
+     9     -0.188773  1 C  pz                27     -0.183643  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.963771D-01
+              MO Center=  3.8D-01, -1.2D+00,  5.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -1.006228  6 Cl py                32      0.967396  6 Cl py         
+    37      0.555897  6 Cl pz                33     -0.535923  6 Cl pz         
+    34     -0.477134  6 Cl s                 30      0.443703  6 Cl s          
+    35      0.415116  6 Cl px                31     -0.398610  6 Cl px         
+    28     -0.273926  6 Cl py                 9      0.257772  1 C  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.525538D-01
+              MO Center= -1.7D-01, -3.5D-02, -7.0D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     -0.898595  1 C  pz                 7      0.886704  1 C  px         
+     5      0.573215  1 C  pz                 3     -0.548886  1 C  px         
+    35     -0.505545  6 Cl px                21     -0.470661  4 H  s          
+    37      0.451772  6 Cl pz                31      0.444105  6 Cl px         
+    33     -0.423934  6 Cl pz                 6      0.243084  1 C  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.023790D+00
+              MO Center= -2.9D-01,  6.4D-01, -6.0D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.736696  1 C  pz                 7      0.687993  1 C  px         
+     8     -0.688085  1 C  py                 4      0.668747  1 C  py         
+     3     -0.566933  1 C  px                 5     -0.527813  1 C  pz         
+    34     -0.520819  6 Cl s                 30      0.354061  6 Cl s          
+    23      0.333989  5 H  s                 36     -0.261770  6 Cl py         
+
+
+ center of mass
+ --------------
+ x =   0.65401926 y =   0.73178000 z =   1.44853553
+
+ moments of inertia (a.u.)
+ ------------------
+        1487.143588665815           5.461421371160         -57.418491072347
+           5.461421371160         207.633686551120        -235.143726665477
+         -57.418491072347        -235.143726665477        1346.276768652747
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.37   1.99  0.38  1.27  1.21  1.52
+    2 F    9     9.98   1.98  0.41  2.48  1.61  3.50
+    3 H    1     0.69   0.32  0.36
+    4 H    1     0.67   0.44  0.23
+    5 H    1     0.68   0.36  0.31
+    6 Cl  17    17.62   2.00  1.96  5.91  1.09  2.91  0.94  2.81
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -1.936449      0.000000     20.623673
+     1   0 1 0     -4.528593      0.000000     25.188982
+     1   0 0 1     -5.111996      0.000000     45.480453
+
+     2   2 0 0    -20.449432      0.000000     34.365772
+     2   1 1 0     -5.391096      0.000000     11.407072
+     2   1 0 1     -3.180536      0.000000     60.507280
+     2   0 2 0    -76.089173      0.000000    648.735639
+     2   0 1 1    -22.583781      0.000000    142.680819
+     2   0 0 2    -30.726473      0.000000    158.149914
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.494352   0.875189  -1.002296    0.028417  -0.068176   0.011733
+   2 F       0.973686   7.336135   3.401632   -0.002510   0.006816   0.007016
+   3 H      -0.032916   2.971407   0.405109    0.024454   0.085569   0.032077
+   4 H       0.758379   0.990569  -2.709556    0.005663   0.021633  -0.026650
+   5 H      -2.685879   0.412694  -1.878371   -0.071769  -0.005148  -0.051038
+   6 Cl      0.987472  -2.968355   1.474257    0.015746  -0.040693   0.026862
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   5 energy=       -595.514801
+ string: running bead                     6
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.55837393    0.85289251   -1.20088662     2.000
+     2    1.53632434    8.46546763    4.03030195     1.720
+     3    0.22509250    3.38770529    0.59280383     1.300
+     4    0.75877264    0.99061777   -2.70892494     1.300
+     5   -3.06539379   -0.08052578   -2.29809908     1.300
+     6    1.51009125   -3.93307586    1.68470381     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     22,     0 )       0
+    4 (     12,     0 )       0
+    5 (     21,     0 )       0
+    6 (     30,     0 )       0
+ number of -cosmo- surface points =      143
+ molecular surface =    141.461 angstrom**2
+ molecular volume  =     84.986 angstrom**3
+ G(cav/disp)       =      1.567 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     260.0s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     260.0s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.3607841565  1.67D-01  5.62D-02    260.0
+                 2     -595.3631068098  1.61D-02  1.03D-02    260.1
+                 3     -595.3632359630  2.50D-03  1.77D-03    260.3
+                 4     -595.3632392574  5.41D-04  3.09D-04    260.6
+                 5     -595.3632393971  1.41D-04  8.71D-05    260.8
+                 6     -595.3632394070  4.19D-05  2.92D-05    261.1
+                 7     -595.3632393967  1.34D-05  9.64D-06    261.3
+                 8     -595.3632394040  4.33D-06  3.14D-06    261.5
+                 9     -595.3632394125  1.41D-06  1.01D-06    261.6
+                10     -595.3632394130  4.71D-07  3.21D-07    261.7
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.3632394130
+ (electrostatic) solvation energy =       595.3632394130 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.363239413002
+      One-electron energy =   -945.710712140872
+      Two-electron energy =    291.547052967043
+ Nuclear repulsion energy =     52.845696052471
+             COSMO energy =      5.954723708356
+
+        Time for solution =      1.7s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9999
+    2  -25.7463
+    3  -11.3920
+    4  -10.3884
+    5   -7.8514
+    6   -7.8510
+    7   -7.8510
+    8   -1.1937
+    9   -0.9624
+   10   -0.9300
+   11   -0.5780
+   12   -0.5149
+   13   -0.3818
+   14   -0.3812
+   15   -0.3791
+   16   -0.3026
+   17   -0.3026
+   18   -0.3020
+   19   -0.0246
+   20    0.0713
+   21    0.1647
+   22    0.3038
+   23    0.7103
+   24    0.8234
+   25    0.8343
+   26    0.8504
+   27    0.9035
+   28    0.9947
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.193655D+00
+              MO Center=  8.1D-01,  4.5D+00,  2.1D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843255  2 F  s                 10     -0.254359  2 F  s          
+    11      0.224382  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.624455D-01
+              MO Center=  7.5D-01, -2.0D+00,  8.0D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.547381  6 Cl s                 34      0.543341  6 Cl s          
+    26     -0.454805  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.299830D-01
+              MO Center= -6.5D-02,  3.7D-01, -8.3D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.603920  1 C  s                  2      0.230451  1 C  s          
+    21      0.209767  4 H  s                  1     -0.202725  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.779833D-01
+              MO Center= -5.6D-01,  3.8D-01, -7.5D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.343178  1 C  px                 7      0.292265  1 C  px         
+     6     -0.277689  1 C  s                 21      0.220294  4 H  s          
+     5     -0.213564  1 C  pz                24     -0.194274  5 H  s          
+    22      0.166775  4 H  s                 23     -0.156953  5 H  s          
+     9     -0.153042  1 C  pz         
+
+ Vector   12  Occ=2.000000D+00  E=-5.149258D-01
+              MO Center= -3.0D-01,  7.9D-01, -4.0D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.283624  1 C  pz                 5      0.267685  1 C  pz         
+    20      0.257323  3 H  s                  8      0.247442  1 C  py         
+     4      0.211398  1 C  py                19      0.183221  3 H  s          
+     7      0.158805  1 C  px                24     -0.151456  5 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-3.817624D-01
+              MO Center=  8.0D-01, -2.1D+00,  8.9D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.478441  6 Cl px                31      0.468058  6 Cl px         
+    37     -0.291010  6 Cl pz                33     -0.283202  6 Cl pz         
+    27     -0.222433  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-3.811946D-01
+              MO Center=  8.0D-01, -2.1D+00,  8.9D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.472611  6 Cl pz                33      0.460983  6 Cl pz         
+    36      0.232368  6 Cl py                32      0.230347  6 Cl py         
+    35      0.226270  6 Cl px                29     -0.219264  6 Cl pz         
+    31      0.220281  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.791018D-01
+              MO Center=  7.5D-01, -2.0D+00,  8.3D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.500201  6 Cl py                32      0.479992  6 Cl py         
+    28     -0.229353  6 Cl py                35     -0.218925  6 Cl px         
+    31     -0.210250  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.026294D-01
+              MO Center=  8.1D-01,  4.5D+00,  2.1D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.543988  2 F  px                12      0.420365  2 F  px         
+    17     -0.284253  2 F  py                13     -0.219661  2 F  py         
+    18      0.220144  2 F  pz                14      0.170112  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.026265D-01
+              MO Center=  8.1D-01,  4.5D+00,  2.1D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.502539  2 F  pz                14      0.388334  2 F  pz         
+    16     -0.333128  2 F  px                12     -0.257427  2 F  px         
+    17     -0.248324  2 F  py                13     -0.191899  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.020150D-01
+              MO Center=  8.1D-01,  4.5D+00,  2.1D+00, r^2= 4.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.531383  2 F  py                13      0.410209  2 F  py         
+    18      0.352163  2 F  pz                14      0.271846  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-2.461889D-02
+              MO Center= -2.6D-01,  4.0D-01, -4.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.447879  1 C  s                  8     -0.380734  1 C  py         
+    20     -0.336180  3 H  s                  9      0.326008  1 C  pz         
+    24     -0.268731  5 H  s                  4     -0.251990  1 C  py         
+     5      0.231513  1 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 7.134700D-02
+              MO Center= -3.5D-01,  9.7D-01, -3.2D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.700519  3 H  s                  6     -0.547422  1 C  s          
+     8     -0.485785  1 C  py                24      0.439743  5 H  s          
+     4     -0.270935  1 C  py                 7      0.268997  1 C  px         
+    19      0.181781  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 1.646612D-01
+              MO Center= -9.2D-01,  4.2D-01, -7.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.972274  5 H  s                 20     -0.550938  3 H  s          
+     7      0.545675  1 C  px                 9      0.435865  1 C  pz         
+     8      0.398996  1 C  py                 6     -0.306440  1 C  s          
+     3      0.257850  1 C  px                 5      0.197244  1 C  pz         
+     4      0.194784  1 C  py                23      0.162145  5 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 3.038354D-01
+              MO Center=  4.2D-01,  5.2D-01, -1.5D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      2.043583  4 H  s                  6     -1.322143  1 C  s          
+     9      0.816148  1 C  pz                 7     -0.761969  1 C  px         
+     3     -0.197348  1 C  px                 5      0.193542  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.102609D-01
+              MO Center=  6.9D-01, -1.8D+00,  7.1D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.738131  6 Cl s                 34     -1.595537  6 Cl s          
+    26     -0.416741  6 Cl s                  4     -0.273167  1 C  py         
+     5      0.176767  1 C  pz         
+
+ Vector   24  Occ=0.000000D+00  E= 8.233990D-01
+              MO Center=  3.2D-01, -1.1D+00,  3.1D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.752585  6 Cl pz                37     -0.683245  6 Cl pz         
+     7      0.607693  1 C  px                 9     -0.605406  1 C  pz         
+    31     -0.556183  6 Cl px                35      0.507171  6 Cl px         
+    21     -0.406636  4 H  s                  3     -0.379038  1 C  px         
+     5      0.321875  1 C  pz                 6      0.282699  1 C  s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.342864D-01
+              MO Center=  6.3D-01, -1.6D+00,  6.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.825701  6 Cl py                36     -0.730492  6 Cl py         
+    31     -0.536622  6 Cl px                35      0.481012  6 Cl px         
+    30     -0.396099  6 Cl s                 34      0.389403  6 Cl s          
+     4     -0.386701  1 C  py                 5      0.351069  1 C  pz         
+    33     -0.324122  6 Cl pz                37      0.280933  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.504221D-01
+              MO Center=  7.6D-01, -2.0D+00,  8.3D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.736049  6 Cl px                32      0.718556  6 Cl py         
+    35     -0.685414  6 Cl px                36     -0.668165  6 Cl py         
+    33      0.648624  6 Cl pz                37     -0.604031  6 Cl pz         
+    27     -0.213385  6 Cl px                28     -0.208383  6 Cl py         
+    29     -0.188034  6 Cl pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.035325D-01
+              MO Center=  1.2D-01, -6.4D-01,  7.2D-02, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.843531  1 C  pz                 7     -0.718134  1 C  px         
+    31     -0.580289  6 Cl px                33      0.566834  6 Cl pz         
+    35      0.566037  6 Cl px                37     -0.545463  6 Cl pz         
+     5     -0.495551  1 C  pz                21      0.463936  4 H  s          
+     3      0.390100  1 C  px                 6     -0.312942  1 C  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.946571D-01
+              MO Center= -3.9D-01,  5.5D-01, -5.0D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.892454  5 H  s                 20     -0.861826  3 H  s          
+     7      0.847639  1 C  px                 8      0.833626  1 C  py         
+     9      0.636859  1 C  pz                 4     -0.585654  1 C  py         
+     3     -0.556887  1 C  px                 5     -0.465392  1 C  pz         
+    19      0.442295  3 H  s                 23     -0.406296  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   1.06094776 y =   0.54878881 z =   1.69040175
+
+ moments of inertia (a.u.)
+ ------------------
+        2144.040065641496           4.711917545278         -96.077262162573
+           4.711917545278         301.856852956785        -339.703217678757
+         -96.077262162573        -339.703217678757        1963.723375688517
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.22   1.99  0.42  1.14  1.27  1.41
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.51
+    3 H    1     0.60   0.21  0.39
+    4 H    1     0.65   0.48  0.17
+    5 H    1     0.62   0.25  0.37
+    6 Cl  17    17.91   2.00  1.96  5.91  1.05  2.92  0.99  3.08
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -3.473187      0.000000     34.066698
+     1   0 1 0     -3.584120      0.000000     18.742071
+     1   0 0 1     -6.812688      0.000000     53.293142
+
+     2   2 0 0    -22.307293      0.000000     71.902747
+     2   1 1 0     -6.994292      0.000000     14.986824
+     2   1 0 1     -6.252338      0.000000    108.121438
+     2   0 2 0   -101.458949      0.000000    924.780646
+     2   0 1 1    -28.143247      0.000000    187.786791
+     2   0 0 2    -35.913519      0.000000    216.063584
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.558374   0.852893  -1.200887    0.069364  -0.070869  -0.005647
+   2 F       1.536324   8.465468   4.030302    0.000395   0.001458   0.000960
+   3 H       0.225092   3.387705   0.592804    0.029008   0.085310   0.040344
+   4 H       0.758773   0.990618  -2.708925   -0.018454   0.018298   0.005923
+   5 H      -3.065394  -0.080526  -2.298099   -0.084785  -0.023315  -0.052596
+   6 Cl      1.510091  -3.933076   1.684704    0.004472  -0.010882   0.011017
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   6 energy=       -595.363239
+ string: running bead                     7
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.52122846    0.75491593   -1.22643704     2.000
+     2    1.88517287    9.74675280    4.85106290     1.720
+     3    0.36895913    3.77280360    0.92563931     1.300
+     4    0.75597832    0.99034688   -2.71372055     1.300
+     5   -3.38342817   -0.09015646   -2.81708002     1.300
+     6    2.00500922   -4.90301384    2.38776213     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     27,     0 )       0
+    2 (     32,     0 )       0
+    3 (     23,     0 )       0
+    4 (     14,     0 )       0
+    5 (     23,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      151
+ molecular surface =    152.623 angstrom**2
+ molecular volume  =     91.391 angstrom**3
+ G(cav/disp)       =      1.623 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     261.9s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     261.9s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.2407889298  8.20D-02  2.51D-02    262.0
+                 2     -595.2415533996  4.17D-03  2.60D-03    262.1
+                 3     -595.2415607925  1.56D-03  1.24D-03    262.3
+                 4     -595.2415621312  7.74D-04  6.14D-04    262.6
+                 5     -595.2415624643  3.84D-04  3.04D-04    262.8
+                 6     -595.2415625461  1.91D-04  1.51D-04    263.1
+                 7     -595.2415625634  9.47D-05  7.48D-05    263.3
+                 8     -595.2415625700  4.70D-05  3.71D-05    263.6
+                 9     -595.2415625723  2.33D-05  1.84D-05    263.8
+                10     -595.2415625663  1.16D-05  9.15D-06    264.0
+                11     -595.2415625774  5.74D-06  4.55D-06    264.2
+                12     -595.2415625806  2.84D-06  2.26D-06    264.4
+                13     -595.2415625785  1.11D-07  5.02D-08    264.5
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.2415625785
+ (electrostatic) solvation energy =       595.2415625785 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.241562578514
+      One-electron energy =   -930.509985052549
+      Two-electron energy =    284.217322324074
+ Nuclear repulsion energy =     44.999230284366
+             COSMO energy =      6.051869865596
+
+        Time for solution =      2.6s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9807
+    2  -25.7448
+    3  -11.3808
+    4  -10.3701
+    5   -7.8330
+    6   -7.8329
+    7   -7.8329
+    8   -1.1928
+    9   -0.9478
+   10   -0.9185
+   11   -0.5406
+   12   -0.4493
+   13   -0.3699
+   14   -0.3697
+   15   -0.3687
+   16   -0.3017
+   17   -0.3017
+   18   -0.3017
+   19   -0.0625
+   20    0.0400
+   21    0.0956
+   22    0.3123
+   23    0.7222
+   24    0.8291
+   25    0.8534
    26    0.8645
-   27    0.9547
-   28    0.9785
+   27    0.8844
+   28    0.9910
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.238618D+00
-              MO Center=  9.3D-01,  2.4D+00,  2.1D+00, r^2= 3.8D-01
+ Vector    8  Occ=2.000000D+00  E=-1.192827D+00
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 3.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.826111  2 F  s                 10     -0.253052  2 F  s          
-    11      0.230072  2 F  s          
+    15      0.843393  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224250  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.081643D+00
-              MO Center=  2.2D-01, -7.4D-01,  1.7D-01, r^2= 1.3D+00
+ Vector    9  Occ=2.000000D+00  E=-9.478109D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 9.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.509309  6 Cl s                 34      0.412652  6 Cl s          
-    26     -0.405553  6 Cl s                  6      0.311132  1 C  s          
+    34      0.563361  6 Cl s                 30      0.554720  6 Cl s          
+    26     -0.464794  6 Cl s          
 
- Vector   10  Occ=2.000000D+00  E=-9.077146D-01
-              MO Center= -1.0D-02,  2.8D-01,  9.0D-03, r^2= 2.0D+00
+ Vector   10  Occ=2.000000D+00  E=-9.184881D-01
+              MO Center= -3.2D-02,  4.5D-01, -9.7D-01, r^2= 8.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.591284  1 C  s                 34     -0.331308  6 Cl s          
-    30     -0.283492  6 Cl s                 26      0.235320  6 Cl s          
-     1     -0.185751  1 C  s                  2      0.183060  1 C  s          
+     6      0.597589  1 C  s                  2      0.238470  1 C  s          
+    21      0.234717  4 H  s                  1     -0.204684  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.012417D-01
-              MO Center= -1.6D-01,  5.9D-01, -1.9D-01, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-5.406155D-01
+              MO Center= -5.3D-01,  4.1D-01, -6.7D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.321120  1 C  px                 7      0.259985  1 C  px         
-    21      0.218798  4 H  s                 23     -0.212103  5 H  s          
-     5     -0.202638  1 C  pz                 9     -0.165320  1 C  pz         
-    22      0.162973  4 H  s                 24     -0.158783  5 H  s          
+     6      0.402024  1 C  s                  3     -0.307641  1 C  px         
+     7     -0.263623  1 C  px                 5      0.259361  1 C  pz         
+    21     -0.217406  4 H  s                  9      0.199028  1 C  pz         
+    24      0.183380  5 H  s                 22     -0.178117  4 H  s          
 
- Vector   12  Occ=2.000000D+00  E=-5.939928D-01
-              MO Center=  5.9D-02,  7.4D-01,  2.4D-01, r^2= 1.6D+00
+ Vector   12  Occ=2.000000D+00  E=-4.492555D-01
+              MO Center= -4.3D-01,  6.9D-01, -5.2D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.317491  1 C  pz                 9      0.283375  1 C  pz         
-    19      0.230092  3 H  s                  3      0.187844  1 C  px         
-     7      0.166511  1 C  px         
+     9      0.294448  1 C  pz                20      0.269423  3 H  s          
+     5      0.244748  1 C  pz                24     -0.241868  5 H  s          
+     8      0.225421  1 C  py                 7      0.209849  1 C  px         
+     4      0.173900  1 C  py                 3      0.158405  1 C  px         
+    19      0.153070  3 H  s                 23     -0.150699  5 H  s          
 
- Vector   13  Occ=2.000000D+00  E=-4.842879D-01
-              MO Center=  2.2D-01, -6.8D-01,  1.9D-01, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.698829D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.480814  6 Cl py                36      0.372810  6 Cl py         
-     8     -0.236584  1 C  py                28     -0.226620  6 Cl py         
-     4     -0.224979  1 C  py         
+    37      0.433078  6 Cl pz                33      0.411632  6 Cl pz         
+    35     -0.386839  6 Cl px                31     -0.368536  6 Cl px         
+    29     -0.196860  6 Cl pz                27      0.176158  6 Cl px         
 
- Vector   14  Occ=2.000000D+00  E=-4.332957D-01
-              MO Center=  3.2D-01, -1.0D+00,  2.9D-01, r^2= 1.9D+00
+ Vector   14  Occ=2.000000D+00  E=-3.697152D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.512499  6 Cl pz                37      0.470390  6 Cl pz         
-    31      0.247043  6 Cl px                29     -0.237520  6 Cl pz         
-    35      0.226646  6 Cl px         
+    36      0.352406  6 Cl py                32      0.335693  6 Cl py         
+    35      0.331288  6 Cl px                37      0.322393  6 Cl pz         
+    31      0.315527  6 Cl px                33      0.307052  6 Cl pz         
+    28     -0.160464  6 Cl py                27     -0.150830  6 Cl px         
 
- Vector   15  Occ=2.000000D+00  E=-4.323843D-01
-              MO Center=  2.8D-01, -1.1D+00,  2.1D-01, r^2= 1.5D+00
+ Vector   15  Occ=2.000000D+00  E=-3.686980D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.515401  6 Cl px                35      0.473904  6 Cl px         
-    33     -0.261982  6 Cl pz                37     -0.240964  6 Cl pz         
-    27     -0.238827  6 Cl px         
+    36      0.460074  6 Cl py                32      0.436060  6 Cl py         
+    35     -0.279927  6 Cl px                31     -0.265987  6 Cl px         
+    37     -0.215702  6 Cl pz                28     -0.208687  6 Cl py         
+    33     -0.203600  6 Cl pz         
 
- Vector   16  Occ=2.000000D+00  E=-3.487580D-01
-              MO Center=  9.3D-01,  2.4D+00,  2.1D+00, r^2= 4.3D-01
+ Vector   16  Occ=2.000000D+00  E=-3.017168D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.593182  2 F  px                12      0.471323  2 F  px         
-    18     -0.250583  2 F  pz                14     -0.199352  2 F  pz         
+    16      0.399945  2 F  px                18      0.391638  2 F  pz         
+    17     -0.334836  2 F  py                12      0.308823  2 F  px         
+    14      0.302408  2 F  pz                13     -0.258551  2 F  py         
 
- Vector   17  Occ=2.000000D+00  E=-3.486672D-01
-              MO Center=  9.3D-01,  2.4D+00,  2.1D+00, r^2= 4.3D-01
+ Vector   17  Occ=2.000000D+00  E=-3.017163D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.482786  2 F  py                18     -0.398071  2 F  pz         
-    13      0.384471  2 F  py                14     -0.315475  2 F  pz         
-    16     -0.152554  2 F  px         
+    16      0.500857  2 F  px                18     -0.395017  2 F  pz         
+    12      0.386744  2 F  px                14     -0.305018  2 F  pz         
 
- Vector   18  Occ=2.000000D+00  E=-3.295501D-01
-              MO Center=  8.5D-01,  2.2D+00,  1.9D+00, r^2= 1.4D+00
+ Vector   18  Occ=2.000000D+00  E=-3.016712D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.401660  2 F  pz                17      0.385687  2 F  py         
-    14      0.327945  2 F  pz                13      0.314321  2 F  py         
-    20     -0.314965  3 H  s                  6      0.307402  1 C  s          
-     9      0.213708  1 C  pz                16      0.182406  2 F  px         
+    17      0.542916  2 F  py                13      0.419185  2 F  py         
+    18      0.340622  2 F  pz                14      0.262993  2 F  pz         
 
- Vector   19  Occ=0.000000D+00  E= 1.650776D-01
-              MO Center=  7.2D-02, -3.6D-02,  7.9D-02, r^2= 2.5D+00
+ Vector   19  Occ=0.000000D+00  E=-6.250750D-02
+              MO Center= -3.5D-01,  9.0D-01, -2.7D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.877786  1 C  py                 6     -0.783535  1 C  s          
-    36      0.759860  6 Cl py                34      0.463433  6 Cl s          
-     4      0.343816  1 C  py                32      0.303697  6 Cl py         
-     7     -0.159531  1 C  px                35     -0.155057  6 Cl px         
+    20      0.523940  3 H  s                  6     -0.432701  1 C  s          
+    24      0.370667  5 H  s                  9     -0.228186  1 C  pz         
+     8      0.226920  1 C  py                19      0.206489  3 H  s          
+     5     -0.187007  1 C  pz                 4      0.150086  1 C  py         
 
- Vector   20  Occ=0.000000D+00  E= 3.091536D-01
-              MO Center= -3.8D-01,  7.8D-01, -4.7D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 4.003348D-02
+              MO Center= -2.2D-01,  7.3D-01, -4.2D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.963289  1 C  s                 24     -1.379680  5 H  s          
-    22     -1.353739  4 H  s                  9     -0.633601  1 C  pz         
-     7     -0.425786  1 C  px                 8      0.266256  1 C  py         
-    20     -0.190883  3 H  s                 30      0.175998  6 Cl s          
+     8      0.607557  1 C  py                20     -0.463132  3 H  s          
+     4      0.363485  1 C  py                 7     -0.249247  1 C  px         
+    24     -0.180170  5 H  s                  6      0.179169  1 C  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.447388D-01
-              MO Center= -3.5D-01,  7.7D-01, -4.9D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 9.559913D-02
+              MO Center= -9.7D-01,  3.6D-01, -9.4D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.528714  4 H  s                 24     -1.501493  5 H  s          
-     7     -1.241088  1 C  px                 9      0.745523  1 C  pz         
-     3     -0.244111  1 C  px                 8     -0.164743  1 C  py         
+    24      0.782386  5 H  s                  7      0.474644  1 C  px         
+     9      0.381220  1 C  pz                20     -0.369288  3 H  s          
+     3      0.277898  1 C  px                 8      0.221958  1 C  py         
+     6     -0.216994  1 C  s                  5      0.213012  1 C  pz         
+    23      0.193416  5 H  s          
 
- Vector   22  Occ=0.000000D+00  E= 4.601843D-01
-              MO Center=  3.5D-01,  1.2D+00,  8.1D-01, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 3.123447D-01
+              MO Center=  4.4D-01,  5.3D-01, -1.5D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.039676  3 H  s                  9     -1.079658  1 C  pz         
-     6     -0.899298  1 C  s                  7     -0.569323  1 C  px         
-     8     -0.525936  1 C  py                22     -0.316554  4 H  s          
-    24     -0.314383  5 H  s                 15     -0.269588  2 F  s          
-     5     -0.212158  1 C  pz                17      0.208879  2 F  py         
+    22      2.103172  4 H  s                  6     -1.397806  1 C  s          
+     9      0.838588  1 C  pz                 7     -0.730694  1 C  px         
+     5      0.196531  1 C  pz                 3     -0.190145  1 C  px         
 
- Vector   23  Occ=0.000000D+00  E= 7.303293D-01
-              MO Center=  4.0D-01, -1.6D+00,  3.0D-01, r^2= 2.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.221773D-01
+              MO Center=  9.6D-01, -2.4D+00,  1.1D+00, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34     -1.715011  6 Cl s                 30      1.696912  6 Cl s          
-    32     -0.504345  6 Cl py                26     -0.379800  6 Cl s          
-    36      0.306801  6 Cl py                 8     -0.257056  1 C  py         
-    28      0.152617  6 Cl py         
+    30      1.799249  6 Cl s                 34     -1.656895  6 Cl s          
+    26     -0.430278  6 Cl s                  4     -0.195607  1 C  py         
 
- Vector   24  Occ=0.000000D+00  E= 8.092468D-01
-              MO Center=  3.0D-01, -1.1D+00,  2.5D-01, r^2= 2.3D+00
+ Vector   24  Occ=0.000000D+00  E= 8.291300D-01
+              MO Center=  7.7D-01, -2.0D+00,  8.7D-01, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.080539  6 Cl pz                37     -0.997394  6 Cl pz         
-    31      0.365738  6 Cl px                35     -0.333218  6 Cl px         
-    29     -0.311554  6 Cl pz                36     -0.287960  6 Cl py         
-    32      0.272030  6 Cl py                 9     -0.226258  1 C  pz         
-    19      0.214107  3 H  s                  5      0.171001  1 C  pz         
+    32      0.815042  6 Cl py                36     -0.736605  6 Cl py         
+    33     -0.485522  6 Cl pz                37      0.438539  6 Cl pz         
+     4     -0.426921  1 C  py                31     -0.392670  6 Cl px         
+    30     -0.364084  6 Cl s                 35      0.355074  6 Cl px         
+    34      0.344400  6 Cl s                  5      0.335497  1 C  pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.096918D-01
-              MO Center=  2.9D-01, -1.0D+00,  2.2D-01, r^2= 2.3D+00
+ Vector   25  Occ=0.000000D+00  E= 8.533617D-01
+              MO Center=  5.3D-01, -1.4D+00,  5.4D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.076527  6 Cl px                35     -0.992170  6 Cl px         
-    33     -0.406789  6 Cl pz                37      0.375490  6 Cl pz         
-    27     -0.310483  6 Cl px                 7     -0.265268  1 C  px         
-    23     -0.209608  5 H  s                 32      0.181903  6 Cl py         
-    21      0.177363  4 H  s                  3      0.176311  1 C  px         
+    33      0.692149  6 Cl pz                31     -0.683006  6 Cl px         
+    37     -0.639227  6 Cl pz                35      0.630482  6 Cl px         
+     7      0.623600  1 C  px                 9     -0.605309  1 C  pz         
+    21     -0.391106  4 H  s                  3     -0.379924  1 C  px         
+     5      0.315637  1 C  pz                 6      0.313792  1 C  s          
 
- Vector   26  Occ=0.000000D+00  E= 8.644512D-01
-              MO Center=  2.0D-01, -7.2D-01,  1.6D-01, r^2= 2.9D+00
+ Vector   26  Occ=0.000000D+00  E= 8.645069D-01
+              MO Center=  1.0D+00, -2.6D+00,  1.2D+00, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.521568  6 Cl py                34      1.336473  6 Cl s          
-     8      0.997510  1 C  py                32     -0.997903  6 Cl py         
-    30     -0.874734  6 Cl s                 35     -0.359652  6 Cl px         
-     6     -0.348147  1 C  s                  4     -0.308256  1 C  py         
-    28      0.276706  6 Cl py                37     -0.267651  6 Cl pz         
+    32      0.754278  6 Cl py                33      0.708060  6 Cl pz         
+    36     -0.700991  6 Cl py                31      0.686315  6 Cl px         
+    37     -0.657995  6 Cl pz                35     -0.637790  6 Cl px         
+    28     -0.218863  6 Cl py                29     -0.205457  6 Cl pz         
+    27     -0.199146  6 Cl px         
 
- Vector   27  Occ=0.000000D+00  E= 9.547471D-01
-              MO Center=  6.6D-02,  4.3D-01,  1.6D-01, r^2= 2.6D+00
+ Vector   27  Occ=0.000000D+00  E= 8.843922D-01
+              MO Center=  2.4D-01, -8.3D-01,  1.8D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.267931  1 C  px                 9     -0.737307  1 C  pz         
-     3     -0.653765  1 C  px                35     -0.557190  6 Cl px         
-    23      0.473590  5 H  s                 21     -0.467216  4 H  s          
-     5      0.378564  1 C  pz                31      0.352044  6 Cl px         
-    37      0.326200  6 Cl pz                33     -0.206437  6 Cl pz         
+     9     -0.782853  1 C  pz                 7      0.770763  1 C  px         
+    31      0.637381  6 Cl px                35     -0.599371  6 Cl px         
+    21     -0.489420  4 H  s                 33     -0.458608  6 Cl pz         
+     3     -0.447973  1 C  px                37      0.430513  6 Cl pz         
+     5      0.411619  1 C  pz                 6      0.387057  1 C  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.784555D-01
-              MO Center= -1.1D-01,  3.6D-01, -1.4D-01, r^2= 2.4D+00
+ Vector   28  Occ=0.000000D+00  E= 9.910365D-01
+              MO Center=  6.9D-02, -3.8D-01, -1.6D-01, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.330445  1 C  pz                 7      0.743580  1 C  px         
-     5     -0.715561  1 C  pz                37     -0.539437  6 Cl pz         
-    19     -0.430608  3 H  s                  3     -0.412492  1 C  px         
-    33      0.327589  6 Cl pz                21      0.316263  4 H  s          
-    23      0.307601  5 H  s                 35     -0.301620  6 Cl px         
+     4      0.863500  1 C  py                 8     -0.843765  1 C  py         
+    32      0.499045  6 Cl py                36     -0.500566  6 Cl py         
+    33     -0.356206  6 Cl pz                37      0.356847  6 Cl pz         
+    30      0.297416  6 Cl s                 34     -0.290061  6 Cl s          
+     3     -0.281717  1 C  px                31     -0.239809  6 Cl px         
 
 
  center of mass
  --------------
- x =   0.76358910 y =   0.37358347 z =   1.32015208
+ x =   1.41174383 y =   0.39843767 z =   2.26554059
 
  moments of inertia (a.u.)
  ------------------
-         803.143461485038         -82.176782440515         -73.260923270406
-         -82.176782440515         228.632229468003        -272.812575468470
-         -73.260923270406        -272.812575468470         650.827027308352
+        2983.380008545224          35.745452047847        -136.051234759248
+          35.745452047847         412.789220601092        -416.576447269531
+        -136.051234759248        -416.576447269531        2742.801712134133
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.70   1.99  0.37  1.51  1.24  1.60
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.38
-    3 H    1     0.68   0.42  0.27
-    4 H    1     0.73   0.47  0.26
-    5 H    1     0.73   0.47  0.26
-    6 Cl  17    17.32   2.00  1.96  5.91  1.10  2.97  0.90  2.48
+    1 C    6     6.19   1.99  0.43  1.09  1.32  1.35
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.52   0.15  0.38
+    4 H    1     0.67   0.50  0.17
+    5 H    1     0.63   0.20  0.43
+    6 Cl  17    17.99   2.00  1.96  5.91  1.04  2.93  1.00  3.15
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -120140,19 +85701,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -1.897775      0.000000     24.796911
-     1   0 1 0     -2.442120      0.000000     14.355389
-     1   0 0 1     -3.707595      0.000000     43.196199
+     1   1 0 0     -4.440751      0.000000     45.665851
+     1   0 1 0     -3.110668      0.000000     13.572029
+     1   0 0 1     -8.533487      0.000000     72.287739
 
-     2   2 0 0    -22.167707      0.000000     40.273544
-     2   1 1 0     -6.441949      0.000000     47.581820
-     2   1 0 1     -6.299982      0.000000     67.768190
-     2   0 2 0    -39.736630      0.000000    302.840637
-     2   0 1 1    -15.326267      0.000000    145.168175
-     2   0 0 2    -33.084115      0.000000    150.344578
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -24.778728      0.000000    114.111239
+     2   1 1 0     -7.724074      0.000000     -1.666343
+     2   1 0 1    -10.520731      0.000000    175.349996
+     2   0 2 0   -132.338048      0.000000   1282.307322
+     2   0 1 1    -34.796529      0.000000    222.019642
+     2   0 0 2    -45.221928      0.000000    333.901151
 
                               NWChem Gradients Module
                               -----------------------
@@ -120169,58 +85727,67 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.130965   1.273924  -0.012622   -0.003590  -0.001977  -0.007990
-   2 F       1.767071   4.590578   3.954754    0.002320   0.008028   0.006297
-   3 H       0.693679   2.306291   1.607860    0.002236  -0.001731   0.002776
-   4 H       0.732695   1.678370  -1.805033    0.000513   0.000239  -0.000090
-   5 H      -2.161127   1.303470  -0.088560   -0.000931  -0.000054   0.000498
-   6 Cl      0.612578  -2.346558   0.468522   -0.000547  -0.004506  -0.001491
+   1 C      -0.521228   0.754916  -1.226437    0.085892  -0.067278  -0.002710
+   2 F       1.885173   9.746753   4.851063    0.000050   0.000160   0.000133
+   3 H       0.368959   3.772804   0.925639    0.018665   0.068200   0.032227
+   4 H       0.755978   0.990347  -2.713721   -0.030043   0.013916   0.020610
+   5 H      -3.383428  -0.090156  -2.817080   -0.075731  -0.011994  -0.052589
+   6 Cl      2.005009  -4.903014   2.387762    0.001166  -0.003004   0.002329
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
-string: finished bead   9 energy=       -595.652298
- string: sum0,sum0_old=   2.3974619725157124E-002   2.3919654629119907E-002                    2 F   2.5000000000000001E-002                    3
- string: gmax,grms,xrms,xmax=   4.8152935838771345E-002   1.1540898223553852E-002   3.9184754466172486E-003   3.1977110933320965E-002
- string: switching to damped Verlet, stepsize=  0.10000000000000001     
-@zts     8   0.003918   0.031977   -595.7626426   -595.6384511   -595.6466434   -595.6384511   -595.6813458    264.7
- string: Path Energy #                    8
- string:                     1  -595.76264263441408     
- string:                     2  -595.75753360989927     
- string:                     3  -595.73145560362502     
- string:                     4  -595.68293230301094     
- string:                     5  -595.64554656091673     
- string:                     6  -595.63845105668486     
- string:                     7  -595.64507064042584     
- string:                     8  -595.65088460733068     
- string:                     9  -595.65229774133104     
- string:                    10  -595.64664337884915     
- string: iteration #                    9
- string: Damped Verlet step, stepsize=  0.10000000000000001     
- string: running bead                     2
+ string: finished bead   7 energy=       -595.241563
+ string: running bead                     8
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.51786243    0.74055277   -1.22685070     2.000
+     2    2.29562347   11.00377580    5.68518074     1.720
+     3    0.50082731    4.18588597    1.20174342     1.300
+     4    0.70597991    1.03149869   -2.82548981     1.300
+     5   -3.71194028   -0.20558595   -3.36359502     1.300
+     6    2.42159048   -5.84024749    3.09022907     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     27,     0 )       0
+    2 (     32,     0 )       0
+    3 (     26,     0 )       0
+    4 (     14,     0 )       0
+    5 (     24,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      155
+ molecular surface =    162.642 angstrom**2
+ molecular volume  =     97.304 angstrom**3
+ G(cav/disp)       =      1.673 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -120229,31 +85796,6 @@ string: finished bead   9 energy=       -595.652298
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.24536515    2.29995606    0.02170598     2.000
-     2   -0.42491137    4.96094527    0.36744763     1.720
-     3    0.80624906    1.78853195    1.67734203     1.300
-     4    0.77215498    1.75176120   -1.68216295     1.300
-     5   -2.06956200    1.35315980   -0.01499263     1.300
-     6    0.58795813   -3.41153003    0.29723030     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   171 )     171
-    2 (     23,   358 )     358
-    3 (     10,   134 )     134
-    4 (     10,   143 )     143
-    5 (     14,   136 )     136
-    6 (     28,   507 )     507
- number of -cosmo- surface points =      105
- molecular surface =     89.766 angstrom**2
- molecular volume  =     55.403 angstrom**3
- G(cav/disp)       =      1.309 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -120297,7 +85839,7 @@ string: finished bead   9 energy=       -595.652298
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     264.7s
+ Starting SCF solution at     264.8s
 
 
 
@@ -120310,283 +85852,276 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 105
-rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 105
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.820D+04 #integrals = 1.683D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.7575309222  6.40D-05  2.14D-05    259.7
-                 2     -595.7575309636  5.85D-06  2.27D-06    259.8
-                 3     -595.7575310589  1.58D-06  7.57D-07    259.9
-                 4     -595.7575310405  3.26D-07  1.08D-07    259.9
+                 1     -595.1540052441  4.96D-02  1.39D-02    264.8
+                 2     -595.1544524289  3.77D-03  2.47D-03    264.9
+                 3     -595.1544631812  1.66D-03  1.04D-03    265.2
+                 4     -595.1544653044  7.93D-04  7.26D-04    265.5
+                 5     -595.1544661862  2.84D-04  1.85D-04    265.8
+                 6     -595.1544662144  8.40D-05  5.93D-05    266.2
+                 7     -595.1544662191  3.44D-05  2.22D-05    266.4
+                 8     -595.1544662211  1.29D-05  1.00D-05    266.7
+                 9     -595.1544662379  5.79D-06  3.78D-06    266.9
+                10     -595.1544662049  2.16D-06  1.58D-06    267.1
+                11     -595.1544662193  1.06D-06  6.17D-07    267.3
+                12     -595.1544662121  5.27D-07  4.12D-07    267.4
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7575310405
- (electrostatic) solvation energy =       595.7575310405 (******** kcal/mol)
+                 sol phase energy =      -595.1544662121
+ (electrostatic) solvation energy =       595.1544662121 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.757531040480
-      One-electron energy =  -1003.228646054457
-      Two-electron energy =    319.045681389389
- Nuclear repulsion energy =     81.884322821024
-             COSMO energy =      6.541110803564
+         Total SCF energy =   -595.154466212057
+      One-electron energy =   -919.193188622570
+      Two-electron energy =    278.713134045751
+ Nuclear repulsion energy =     39.194193752542
+             COSMO energy =      6.131394612221
 
-        Time for solution =      0.3s
+        Time for solution =      2.6s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9722
-    2  -26.1088
-    3  -11.2222
-    4  -10.3611
-    5   -7.8240
-    6   -7.8240
-    7   -7.8239
-    8   -1.5371
-    9   -0.9469
-   10   -0.9233
-   11   -0.6628
-   12   -0.6532
-   13   -0.6212
-   14   -0.5025
-   15   -0.5017
-   16   -0.3625
-   17   -0.3624
-   18   -0.3589
-   19    0.3031
-   20    0.3420
-   21    0.3646
-   22    0.3878
-   23    0.7440
-   24    0.8688
-   25    0.8728
-   26    0.8828
-   27    0.9593
-   28    0.9627
+    1 -103.9780
+    2  -25.7450
+    3  -11.3613
+    4  -10.3676
+    5   -7.8305
+    6   -7.8305
+    7   -7.8305
+    8   -1.1931
+    9   -0.9464
+   10   -0.8919
+   11   -0.5078
+   12   -0.3894
+   13   -0.3685
+   14   -0.3685
+   15   -0.3684
+   16   -0.3020
+   17   -0.3020
+   18   -0.3020
+   19   -0.0927
+   20    0.0385
+   21    0.0495
+   22    0.3076
+   23    0.7293
+   24    0.8570
+   25    0.8663
+   26    0.8666
+   27    0.9004
+   28    0.9536
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    9  Occ=2.000000D+00  E=-9.468558D-01
-              MO Center=  2.0D-01, -1.0D+00,  1.3D-01, r^2= 2.7D+00
+ Vector    8  Occ=2.000000D+00  E=-1.193118D+00
+              MO Center=  1.2D+00,  5.8D+00,  3.0D+00, r^2= 3.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.483460  6 Cl s                 30      0.479042  6 Cl s          
-    26     -0.400888  6 Cl s                  6      0.275020  1 C  s          
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.232581D-01
-              MO Center= -1.6D-02,  5.2D-01,  6.8D-02, r^2= 3.1D+00
+ Vector    9  Occ=2.000000D+00  E=-9.463653D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 8.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.500851  1 C  s                 34     -0.293530  6 Cl s          
-    30     -0.278224  6 Cl s                 15     -0.246865  2 F  s          
-    26      0.235802  6 Cl s                  2      0.183966  1 C  s          
-     1     -0.173533  1 C  s          
+    34      0.565206  6 Cl s                 30      0.554670  6 Cl s          
+    26     -0.465347  6 Cl s          
 
- Vector   11  Occ=2.000000D+00  E=-6.627593D-01
-              MO Center= -1.7D-01,  1.9D+00,  1.2D-01, r^2= 1.3D+00
+ Vector   10  Occ=2.000000D+00  E=-8.918982D-01
+              MO Center= -2.8D-02,  4.6D-01, -9.9D-01, r^2= 8.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.331984  2 F  pz                14      0.308725  2 F  pz         
-     5      0.224049  1 C  pz                16      0.222213  2 F  px         
-     9      0.208378  1 C  pz                12      0.205893  2 F  px         
+     6      0.596566  1 C  s                  2      0.241051  1 C  s          
+    21      0.233009  4 H  s                  1     -0.204663  1 C  s          
 
- Vector   12  Occ=2.000000D+00  E=-6.532152D-01
-              MO Center= -2.1D-01,  2.0D+00,  6.0D-02, r^2= 1.3D+00
+ Vector   11  Occ=2.000000D+00  E=-5.077799D-01
+              MO Center= -4.2D-01,  4.3D-01, -5.8D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.366538  2 F  px                12      0.340070  2 F  px         
-    18     -0.224038  2 F  pz                 7      0.220478  1 C  px         
-     3      0.212270  1 C  px                14     -0.207799  2 F  pz         
+     6      0.472206  1 C  s                  5      0.312753  1 C  pz         
+     3     -0.261185  1 C  px                 9      0.259804  1 C  pz         
+     7     -0.224043  1 C  px                21     -0.217560  4 H  s          
+    22     -0.198572  4 H  s          
 
- Vector   13  Occ=2.000000D+00  E=-6.212331D-01
-              MO Center= -1.7D-01,  2.1D+00,  1.6D-01, r^2= 1.3D+00
+ Vector   12  Occ=2.000000D+00  E=-3.893808D-01
+              MO Center= -6.6D-01,  5.7D-01, -7.4D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.462043  2 F  py                13      0.389563  2 F  py         
-     4     -0.266374  1 C  py                18      0.174175  2 F  pz         
-    14      0.152600  2 F  pz         
+    24      0.347620  5 H  s                  9     -0.264395  1 C  pz         
+    20     -0.264810  3 H  s                  7     -0.254921  1 C  px         
+     8     -0.212330  1 C  py                 5     -0.195098  1 C  pz         
+     3     -0.187743  1 C  px                23      0.167909  5 H  s          
+     4     -0.152612  1 C  py         
 
- Vector   14  Occ=2.000000D+00  E=-5.025035D-01
-              MO Center= -3.0D-01,  1.6D+00,  2.6D-02, r^2= 1.7D+00
+ Vector   13  Occ=2.000000D+00  E=-3.684840D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.424278  2 F  px                12      0.355301  2 F  px         
-     3     -0.304618  1 C  px                24      0.248143  5 H  s          
-    23      0.225543  5 H  s                  7     -0.163739  1 C  px         
-    22     -0.161168  4 H  s          
+    35      0.466774  6 Cl px                31      0.442685  6 Cl px         
+    37     -0.345956  6 Cl pz                33     -0.328110  6 Cl pz         
+    27     -0.211813  6 Cl px                29      0.156991  6 Cl pz         
 
- Vector   15  Occ=2.000000D+00  E=-5.017257D-01
-              MO Center=  8.0D-03,  1.7D+00,  1.5D-01, r^2= 1.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.684706D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.419161  2 F  pz                14      0.351667  2 F  pz         
-     5     -0.302996  1 C  pz                19     -0.216909  3 H  s          
-    20     -0.207372  3 H  s                 22      0.191525  4 H  s          
-    21      0.172995  4 H  s                  9     -0.172082  1 C  pz         
+    37      0.404802  6 Cl pz                33      0.383865  6 Cl pz         
+    35      0.324175  6 Cl px                31      0.307422  6 Cl px         
+    36      0.265242  6 Cl py                32      0.251691  6 Cl py         
+    29     -0.183674  6 Cl pz         
 
- Vector   16  Occ=2.000000D+00  E=-3.625267D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.6D-01, r^2= 1.3D+00
+ Vector   15  Occ=2.000000D+00  E=-3.684221D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.580181  6 Cl pz                33      0.548994  6 Cl pz         
-    29     -0.262805  6 Cl pz         
+    36      0.516577  6 Cl py                32      0.489529  6 Cl py         
+    37     -0.236293  6 Cl pz                28     -0.234269  6 Cl py         
+    33     -0.223790  6 Cl pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.623524D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.6D-01, r^2= 1.3D+00
+ Vector   16  Occ=2.000000D+00  E=-3.020081D-01
+              MO Center=  1.2D+00,  5.8D+00,  3.0D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.581182  6 Cl px                31      0.550304  6 Cl px         
-    27     -0.263392  6 Cl px         
+    17      0.486382  2 F  py                18      0.392241  2 F  pz         
+    13      0.375540  2 F  py                14      0.302854  2 F  pz         
+    16      0.187226  2 F  px         
 
- Vector   18  Occ=2.000000D+00  E=-3.589187D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.6D-01, r^2= 1.4D+00
+ Vector   17  Occ=2.000000D+00  E=-3.020015D-01
+              MO Center=  1.2D+00,  5.8D+00,  3.0D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.575273  6 Cl py                32      0.552462  6 Cl py         
-    28     -0.263574  6 Cl py         
+    18      0.520163  2 F  pz                14      0.401630  2 F  pz         
+    17     -0.350785  2 F  py                13     -0.270849  2 F  py         
+    16     -0.178468  2 F  px         
 
- Vector   19  Occ=0.000000D+00  E= 3.030629D-01
-              MO Center= -3.9D-02,  9.8D-01,  1.0D-01, r^2= 2.9D+00
+ Vector   18  Occ=2.000000D+00  E=-3.020013D-01
+              MO Center=  1.2D+00,  5.8D+00,  3.0D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.842962  1 C  s                 20     -1.173985  3 H  s          
-    22     -0.945146  4 H  s                 24     -0.938562  5 H  s          
-     8     -0.892973  1 C  py                15      0.271370  2 F  s          
-     4     -0.210399  1 C  py                 7      0.179391  1 C  px         
+    16      0.598804  2 F  px                12      0.462351  2 F  px         
+    17     -0.256622  2 F  py                13     -0.198144  2 F  py         
 
- Vector   20  Occ=0.000000D+00  E= 3.420274D-01
-              MO Center= -2.1D-01,  1.0D+00, -2.7D-01, r^2= 2.6D+00
+ Vector   19  Occ=0.000000D+00  E=-9.273946D-02
+              MO Center= -3.9D-01,  1.3D+00, -1.8D-01, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.066550  1 C  s                 22     -1.017169  4 H  s          
-    24     -0.909696  5 H  s                  9     -0.830448  1 C  pz         
-    20      0.782645  3 H  s                  7     -0.477574  1 C  px         
-    15     -0.399301  2 F  s                  8      0.339399  1 C  py         
-    17      0.336889  2 F  py                 5     -0.184486  1 C  pz         
+    20      0.587014  3 H  s                 24      0.408257  5 H  s          
+     6     -0.313937  1 C  s                 19      0.247997  3 H  s          
+    23      0.154872  5 H  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.646040D-01
-              MO Center= -3.7D-01,  8.4D-01, -3.7D-01, r^2= 2.6D+00
+ Vector   20  Occ=0.000000D+00  E= 3.850432D-02
+              MO Center= -2.2D-01,  6.4D-01, -4.7D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.505490  5 H  s                 22      1.412174  4 H  s          
-     7     -1.191664  1 C  px                 9      0.639867  1 C  pz         
-     3     -0.285552  1 C  px                 8     -0.161255  1 C  py         
-    16      0.158508  2 F  px                 5      0.154648  1 C  pz         
+     8      0.659372  1 C  py                 4      0.403632  1 C  py         
+    20     -0.368342  3 H  s          
 
- Vector   22  Occ=0.000000D+00  E= 3.877847D-01
-              MO Center=  2.2D-01,  1.1D+00,  5.7D-01, r^2= 2.2D+00
+ Vector   21  Occ=0.000000D+00  E= 4.949868D-02
+              MO Center= -9.1D-01,  3.2D-01, -1.0D+00, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.535338  3 H  s                  9     -0.945144  1 C  pz         
-     6     -0.866689  1 C  s                  8     -0.634775  1 C  py         
-    15      0.536008  2 F  s                  7     -0.447048  1 C  px         
-    22     -0.417549  4 H  s                 17     -0.414612  2 F  py         
-    24     -0.381937  5 H  s                  5     -0.206026  1 C  pz         
+    24      0.619608  5 H  s                  7      0.490994  1 C  px         
+     9      0.350343  1 C  pz                 3      0.314927  1 C  px         
+    20     -0.233518  3 H  s                  5      0.220017  1 C  pz         
+    23      0.189673  5 H  s          
 
- Vector   23  Occ=0.000000D+00  E= 7.440089D-01
-              MO Center=  2.9D-01, -1.7D+00,  1.4D-01, r^2= 2.8D+00
+ Vector   22  Occ=0.000000D+00  E= 3.075581D-01
+              MO Center=  3.9D-01,  5.5D-01, -1.5D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.745113  6 Cl s                 34     -1.609421  6 Cl s          
-    26     -0.416599  6 Cl s                  6     -0.397265  1 C  s          
-     4     -0.258725  1 C  py                32     -0.197632  6 Cl py         
-    20      0.187284  3 H  s                 36      0.177776  6 Cl py         
-     8      0.150324  1 C  py         
+    22      1.998608  4 H  s                  6     -1.307331  1 C  s          
+     9      0.849400  1 C  pz                 7     -0.648486  1 C  px         
+     5      0.217800  1 C  pz                 3     -0.178358  1 C  px         
+     8     -0.163284  1 C  py         
 
- Vector   24  Occ=0.000000D+00  E= 8.688249D-01
-              MO Center=  2.6D-01, -1.5D+00,  1.6D-01, r^2= 2.8D+00
+ Vector   23  Occ=0.000000D+00  E= 7.292619D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.835544  6 Cl pz                31      0.809966  6 Cl px         
-    37      0.772316  6 Cl pz                35     -0.749090  6 Cl px         
-     9      0.360970  1 C  pz                 7     -0.345929  1 C  px         
-    21      0.247905  4 H  s                 29      0.242838  6 Cl pz         
-    27     -0.235373  6 Cl px                23     -0.160973  5 H  s          
+    30      1.856822  6 Cl s                 34     -1.712344  6 Cl s          
+    26     -0.443321  6 Cl s          
 
- Vector   25  Occ=0.000000D+00  E= 8.727920D-01
-              MO Center=  2.8D-01, -1.5D+00,  1.4D-01, r^2= 2.8D+00
+ Vector   24  Occ=0.000000D+00  E= 8.570189D-01
+              MO Center=  1.1D+00, -2.7D+00,  1.4D+00, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.856491  6 Cl px                33      0.805569  6 Cl pz         
-    35     -0.793393  6 Cl px                37     -0.747177  6 Cl pz         
-     9     -0.346170  1 C  pz                 7     -0.337281  1 C  px         
-    27     -0.248762  6 Cl px                29     -0.233910  6 Cl pz         
-    23     -0.199479  5 H  s                 19      0.178506  3 H  s          
+    32      0.915844  6 Cl py                36     -0.846444  6 Cl py         
+    33     -0.559484  6 Cl pz                37      0.517065  6 Cl pz         
+    31     -0.452299  6 Cl px                35      0.418046  6 Cl px         
+     4     -0.283289  1 C  py                 9     -0.268414  1 C  pz         
+    28     -0.266215  6 Cl py                 5      0.234817  1 C  pz         
 
- Vector   26  Occ=0.000000D+00  E= 8.827909D-01
-              MO Center=  1.8D-01, -9.6D-01,  1.1D-01, r^2= 3.6D+00
+ Vector   25  Occ=0.000000D+00  E= 8.662851D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.027238  6 Cl py                36     -0.924545  6 Cl py         
-     4     -0.505275  1 C  py                 8      0.380616  1 C  py         
-     6     -0.340443  1 C  s                 28     -0.300065  6 Cl py         
-    33      0.228509  6 Cl pz                20      0.215752  3 H  s          
-    37     -0.216517  6 Cl pz                19      0.167359  3 H  s          
+    31      0.924261  6 Cl px                35     -0.858570  6 Cl px         
+    33     -0.828927  6 Cl pz                37      0.770006  6 Cl pz         
+    27     -0.268234  6 Cl px                29      0.240567  6 Cl pz         
 
- Vector   27  Occ=0.000000D+00  E= 9.593286D-01
-              MO Center= -1.6D-01,  1.0D+00, -1.1D-01, r^2= 2.6D+00
+ Vector   26  Occ=0.000000D+00  E= 8.666141D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.193331  1 C  pz                 7      0.800745  1 C  px         
-     5     -0.635243  1 C  pz                19     -0.513365  3 H  s          
-     3     -0.436323  1 C  px                23      0.306425  5 H  s          
-    37     -0.306043  6 Cl pz                33      0.304337  6 Cl pz         
-    21      0.237615  4 H  s                 31      0.194522  6 Cl px         
+    32      0.770321  6 Cl py                33      0.717130  6 Cl pz         
+    36     -0.715687  6 Cl py                31      0.671150  6 Cl px         
+    37     -0.666267  6 Cl pz                35     -0.623547  6 Cl px         
+    28     -0.223547  6 Cl py                29     -0.208111  6 Cl pz         
+    27     -0.194767  6 Cl px         
 
- Vector   28  Occ=0.000000D+00  E= 9.627488D-01
-              MO Center= -5.7D-02,  9.6D-01,  1.3D-01, r^2= 2.8D+00
+ Vector   27  Occ=0.000000D+00  E= 9.003780D-01
+              MO Center= -2.8D-01,  2.3D-01, -4.6D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.100629  1 C  px                 9     -0.758718  1 C  pz         
-     3     -0.612780  1 C  px                21     -0.482374  4 H  s          
-    23      0.442218  5 H  s                  5      0.421642  1 C  pz         
-    35     -0.335941  6 Cl px                31      0.332845  6 Cl px         
-    37      0.235755  6 Cl pz                33     -0.234060  6 Cl pz         
+     9      0.998714  1 C  pz                 7     -0.902037  1 C  px         
+    21      0.598391  4 H  s                  3      0.579013  1 C  px         
+     5     -0.561162  1 C  pz                 6     -0.431341  1 C  s          
+    22      0.283505  4 H  s                 31     -0.180435  6 Cl px         
+    32      0.177328  6 Cl py                35      0.170423  6 Cl px         
+
+ Vector   28  Occ=0.000000D+00  E= 9.535705D-01
+              MO Center= -1.1D-01,  2.4D-02, -4.3D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.912010  1 C  py                 8     -0.793225  1 C  py         
+     3     -0.440821  1 C  px                 7      0.405288  1 C  px         
+    32      0.296450  6 Cl py                36     -0.287153  6 Cl py         
+     5     -0.247271  1 C  pz                 9      0.211897  1 C  pz         
+    33     -0.208094  6 Cl pz                37      0.201533  6 Cl pz         
 
 
  center of mass
  --------------
- x =   0.13115097 y =   0.10847774 z =   0.25532739
+ x =   1.73290427 y =   0.27199374 z =   2.84563641
 
  moments of inertia (a.u.)
  ------------------
-         952.233134718808         117.949050556304          -0.855839252709
-         117.949050556304          27.477098462844           2.105401882253
-          -0.855839252709           2.105401882253         966.010209365120
+        3941.661509475886          48.148208256335        -188.225428784654
+          48.148208256335         544.154955596044        -495.931412711146
+        -188.225428784654        -495.931412711146        3629.233893456973
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.19   1.99  0.38  1.54  1.02  1.26
-    2 F    9     9.46   1.98  0.44  2.46  1.55  3.02
-    3 H    1     0.78   0.49  0.29
-    4 H    1     0.79   0.48  0.31
-    5 H    1     0.79   0.48  0.31
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.14
+    1 C    6     6.17   1.99  0.45  1.03  1.38  1.32
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.43   0.11  0.32
+    4 H    1     0.70   0.49  0.21
+    5 H    1     0.70   0.18  0.52
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -120595,19 +86130,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.497724      0.000000      4.207737
-     1   0 1 0      2.246434      0.000000      5.345686
-     1   0 0 1     -0.426742      0.000000      8.470366
+     1   1 0 0     -5.111075      0.000000     56.215342
+     1   0 1 0     -2.759335      0.000000      9.204890
+     1   0 0 1     -9.932979      0.000000     91.352075
 
-     2   2 0 0    -20.576546      0.000000     13.392330
-     2   1 1 0      2.742973      0.000000    -56.462674
-     2   1 0 1     -0.069406      0.000000      1.618246
-     2   0 2 0    -40.160799      0.000000    459.191276
-     2   0 1 1      0.376363      0.000000     -0.499701
-     2   0 0 2    -20.259115      0.000000      8.363239
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -28.282722      0.000000    163.255517
+     2   1 1 0     -9.631329      0.000000    -11.794238
+     2   1 0 1    -16.417907      0.000000    259.579517
+     2   0 2 0   -165.548234      0.000000   1691.510486
+     2   0 1 1    -42.230273      0.000000    253.571238
+     2   0 0 2    -56.848227      0.000000    483.005615
 
                               NWChem Gradients Module
                               -----------------------
@@ -120624,2709 +86156,67 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.245365   2.299956   0.021706   -0.007618   0.005487  -0.011718
-   2 F      -0.424911   4.960945   0.367448    0.011224  -0.003174   0.018153
-   3 H       0.806249   1.788532   1.677342   -0.001818   0.015536   0.002848
-   4 H       0.772155   1.751761  -1.682163    0.002157  -0.012513  -0.006519
-   5 H      -2.069562   1.353160  -0.014993   -0.003296  -0.012470  -0.003138
-   6 Cl      0.587958  -3.411530   0.297230   -0.000650   0.007135   0.000374
+   1 C      -0.517862   0.740553  -1.226851    0.055831  -0.048557   0.012237
+   2 F       2.295623  11.003776   5.685181    0.000028   0.000064   0.000070
+   3 H       0.500827   4.185886   1.201743    0.010855   0.048828   0.022746
+   4 H       0.705980   1.031499  -2.825490   -0.007121   0.010255   0.010789
+   5 H      -3.711940  -0.205586  -3.363595   -0.059612  -0.010251  -0.046218
+   6 Cl      2.421590  -5.840247   3.090229    0.000019  -0.000338   0.000377
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.36   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.36   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
-string: finished bead   2 energy=       -595.757531
- string: running bead                     3
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.23901909    2.22035208    0.01997926     2.000
-     2   -0.13834107    4.99192086    0.88221990     1.720
-     3    0.80644985    1.78861118    1.67741173     1.300
-     4    0.75549767    1.75025694   -1.74639155     1.300
-     5   -2.11767991    1.34561651   -0.05254372     1.300
-     6    0.62150320   -3.15904072    0.35869175     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   171 )     171
-    2 (     24,   371 )     371
-    3 (     10,   121 )     121
-    4 (     10,   149 )     149
-    5 (     14,   140 )     140
-    6 (     28,   501 )     501
- number of -cosmo- surface points =      104
- molecular surface =     89.926 angstrom**2
- molecular volume  =     55.454 angstrom**3
- G(cav/disp)       =      1.310 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     265.5s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     265.5s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 104
-rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 104
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.897D+04 #integrals = 1.732D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7313946649  8.08D-04  2.14D-04    260.5
-                 2     -595.7313946986  2.22D-05  9.46D-06    260.6
-                 3     -595.7313946242  1.01D-06  3.64D-07    260.7
-                 4     -595.7313943633  1.31D-06  4.68D-07    260.8
-                 5     -595.7313942904  9.29D-07  2.64D-07    260.9
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7313942904
- (electrostatic) solvation energy =       595.7313942904 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.731394290423
-      One-electron energy =  -1004.086899826439
-      Two-electron energy =    319.631147035264
- Nuclear repulsion energy =     82.140815483795
-             COSMO energy =      6.583543016957
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9724
-    2  -26.0845
-    3  -11.2285
-    4  -10.3614
-    5   -7.8242
-    6   -7.8241
-    7   -7.8241
-    8   -1.4909
-    9   -0.9508
-   10   -0.9179
-   11   -0.6477
-   12   -0.6222
-   13   -0.5762
-   14   -0.5079
-   15   -0.4965
-   16   -0.3631
-   17   -0.3629
-   18   -0.3571
-   19    0.2767
-   20    0.3078
-   21    0.3584
-   22    0.3830
-   23    0.7425
-   24    0.8662
-   25    0.8734
-   26    0.8991
-   27    0.9629
-   28    0.9691
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.490905D+00
-              MO Center= -7.5D-02,  2.5D+00,  4.4D-01, r^2= 4.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.782710  2 F  s                 10     -0.246678  2 F  s          
-    11      0.235273  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.507511D-01
-              MO Center=  2.1D-01, -9.3D-01,  1.5D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.474902  6 Cl s                 34      0.477048  6 Cl s          
-    26     -0.397085  6 Cl s                  6      0.285325  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.179348D-01
-              MO Center=  9.5D-03,  4.5D-01,  9.4D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.511978  1 C  s                 34     -0.305314  6 Cl s          
-    30     -0.284195  6 Cl s                 26      0.242017  6 Cl s          
-    15     -0.215121  2 F  s                  2      0.184998  1 C  s          
-     1     -0.175173  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.476532D-01
-              MO Center= -9.4D-02,  1.8D+00,  2.2D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.253675  1 C  pz                17     -0.244607  2 F  py         
-    18      0.221775  2 F  pz                13     -0.217189  2 F  py         
-     9      0.207173  1 C  pz                14      0.206204  2 F  pz         
-    16      0.171412  2 F  px                19      0.160577  3 H  s          
-    12      0.157808  2 F  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.222473D-01
-              MO Center= -1.3D-01,  1.9D+00,  1.6D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.342618  2 F  px                12      0.314034  2 F  px         
-     7      0.239476  1 C  px                 3      0.231322  1 C  px         
-    18     -0.205816  2 F  pz                14     -0.188661  2 F  pz         
-
- Vector   13  Occ=2.000000D+00  E=-5.761678D-01
-              MO Center= -6.9D-02,  2.2D+00,  3.7D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.353902  2 F  pz                17      0.340352  2 F  py         
-    14      0.304767  2 F  pz                13      0.283053  2 F  py         
-     4     -0.226215  1 C  py                 8     -0.168278  1 C  py         
-    16      0.156453  2 F  px         
-
- Vector   14  Occ=2.000000D+00  E=-5.079296D-01
-              MO Center= -1.7D-01,  1.8D+00,  8.6D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.395378  2 F  px                12      0.334852  2 F  px         
-     3     -0.249524  1 C  px                18     -0.220045  2 F  pz         
-    24      0.212459  5 H  s                 22     -0.209760  4 H  s          
-    23      0.188187  5 H  s                 14     -0.186196  2 F  pz         
-    21     -0.184751  4 H  s          
-
- Vector   15  Occ=2.000000D+00  E=-4.964555D-01
-              MO Center=  9.7D-03,  1.8D+00,  3.8D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18     -0.306465  2 F  pz                17      0.292431  2 F  py         
-    14     -0.261283  2 F  pz                13      0.240851  2 F  py         
-     5      0.239191  1 C  pz                19      0.219370  3 H  s          
-    16     -0.210663  2 F  px                12     -0.178625  2 F  px         
-    20      0.169849  3 H  s                  9      0.156789  1 C  pz         
-
- Vector   16  Occ=2.000000D+00  E=-3.631395D-01
-              MO Center=  3.3D-01, -1.7D+00,  1.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.546641  6 Cl pz                33      0.517020  6 Cl pz         
-    29     -0.247527  6 Cl pz                35      0.187425  6 Cl px         
-    31      0.177361  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.628596D-01
-              MO Center=  3.3D-01, -1.7D+00,  1.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.550929  6 Cl px                31      0.521356  6 Cl px         
-    27     -0.249556  6 Cl px                37     -0.184406  6 Cl pz         
-    33     -0.174414  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.570670D-01
-              MO Center=  3.2D-01, -1.6D+00,  2.0D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.572714  6 Cl py                32      0.547023  6 Cl py         
-    28     -0.261045  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 2.766830D-01
-              MO Center= -6.8D-02,  1.4D+00,  1.6D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.883743  3 H  s                  8      0.828813  1 C  py         
-    15     -0.440279  2 F  s                 17      0.388336  2 F  py         
-     9     -0.370712  1 C  pz                 4      0.343273  1 C  py         
-     7     -0.325635  1 C  px                13      0.220417  2 F  py         
-     6     -0.204510  1 C  s                 18      0.173435  2 F  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.077924D-01
-              MO Center= -2.4D-01,  8.0D-01, -3.4D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.139876  1 C  s                 22     -1.270681  4 H  s          
-    24     -1.219861  5 H  s                 20     -0.646151  3 H  s          
-     8     -0.395564  1 C  py                 9     -0.319032  1 C  pz         
-     1     -0.168126  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.584245D-01
-              MO Center= -3.7D-01,  8.4D-01, -4.0D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.460849  5 H  s                 22      1.398984  4 H  s          
-     7     -1.150266  1 C  px                 9      0.659465  1 C  pz         
-     3     -0.281012  1 C  px                 5      0.161972  1 C  pz         
-     8     -0.162673  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 3.829987D-01
-              MO Center=  2.7D-01,  1.0D+00,  6.4D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.834107  3 H  s                  9     -1.200228  1 C  pz         
-     7     -0.652272  1 C  px                 6     -0.635080  1 C  s          
-    22     -0.614217  4 H  s                 24     -0.615010  5 H  s          
-     8     -0.402398  1 C  py                15      0.332784  2 F  s          
-    17     -0.290508  2 F  py                 5     -0.245108  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.424816D-01
-              MO Center=  3.1D-01, -1.6D+00,  1.7D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.741781  6 Cl s                 34     -1.598504  6 Cl s          
-    26     -0.417582  6 Cl s                  6     -0.329440  1 C  s          
-     4     -0.248339  1 C  py                32     -0.219824  6 Cl py         
-    36      0.209737  6 Cl py                 8      0.179042  1 C  py         
-    20      0.170696  3 H  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.661891D-01
-              MO Center=  2.7D-01, -1.3D+00,  1.9D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.899133  6 Cl px                35     -0.827163  6 Cl px         
-    33     -0.721092  6 Cl pz                37      0.663482  6 Cl pz         
-     7     -0.396325  1 C  px                 9      0.336297  1 C  pz         
-    27     -0.261617  6 Cl px                21      0.247898  4 H  s          
-    29      0.209810  6 Cl pz                23     -0.201216  5 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.734430D-01
-              MO Center=  2.8D-01, -1.4D+00,  1.5D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.919807  6 Cl pz                37     -0.853068  6 Cl pz         
-    31      0.736785  6 Cl px                35     -0.682272  6 Cl px         
-     9     -0.469041  1 C  pz                 7     -0.347660  1 C  px         
-    29     -0.267094  6 Cl pz                20      0.244248  3 H  s          
-    27     -0.214008  6 Cl px                19      0.202029  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 8.990629D-01
-              MO Center=  2.2D-01, -1.0D+00,  1.5D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.083275  6 Cl py                36     -0.974364  6 Cl py         
-     4     -0.448713  1 C  py                 8      0.342185  1 C  py         
-    28     -0.315909  6 Cl py                 6     -0.262749  1 C  s          
-    20      0.173737  3 H  s                 19      0.162880  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.629143D-01
-              MO Center= -1.6D-01,  9.3D-01, -1.5D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.216414  1 C  pz                 7      0.847949  1 C  px         
-     5     -0.633371  1 C  pz                19     -0.469561  3 H  s          
-     3     -0.464454  1 C  px                37     -0.329850  6 Cl pz         
-    23      0.320933  5 H  s                 33      0.321997  6 Cl pz         
-    21      0.233013  4 H  s                 35     -0.218816  6 Cl px         
-
- Vector   28  Occ=0.000000D+00  E= 9.691277D-01
-              MO Center= -5.1D-02,  8.6D-01,  1.3D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.036319  1 C  px                 9     -0.764752  1 C  pz         
-     3     -0.596535  1 C  px                21     -0.483334  4 H  s          
-     5      0.434652  1 C  pz                23      0.431724  5 H  s          
-    35     -0.382862  6 Cl px                31      0.370720  6 Cl px         
-    37      0.273516  6 Cl pz                33     -0.265745  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.22722885 y =   0.23100814 z =   0.42644980
-
- moments of inertia (a.u.)
- ------------------
-         898.669781972191          91.851718459425           1.120031551415
-          91.851718459425          29.400802614655         -37.652180062384
-           1.120031551415         -37.652180062384         902.758183978302
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.25   1.99  0.38  1.50  1.06  1.32
-    2 F    9     9.46   1.98  0.44  2.44  1.55  3.05
-    3 H    1     0.75   0.49  0.26
-    4 H    1     0.78   0.47  0.31
-    5 H    1     0.78   0.47  0.31
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.13
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.638061      0.000000      7.330638
-     1   0 1 0      1.833246      0.000000      9.430193
-     1   0 0 1     -0.718536      0.000000     14.036091
-
-     2   2 0 0    -20.472100      0.000000     12.787257
-     2   1 1 0      2.256099      0.000000    -42.861390
-     2   1 0 1     -0.092941      0.000000      2.807324
-     2   0 2 0    -39.678892      0.000000    431.578608
-     2   0 1 1     -0.580776      0.000000     20.511742
-     2   0 0 2    -20.427857      0.000000     15.060773
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.239019   2.220352   0.019979    0.012893  -0.017330  -0.023222
-   2 F      -0.138341   4.991921   0.882220    0.022306   0.022517   0.043464
-   3 H       0.806450   1.788611   1.677412   -0.028927   0.027077   0.001240
-   4 H       0.755498   1.750257  -1.746392    0.003015  -0.022767  -0.015726
-   5 H      -2.117680   1.345617  -0.052544   -0.008304  -0.022840  -0.006823
-   6 Cl      0.621503  -3.159041   0.358692   -0.000983   0.013344   0.001066
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.37   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
-                 ----------------------------------------
-string: finished bead   3 energy=       -595.731394
- string: running bead                     4
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.21305635    1.98538945   -0.00003386     2.000
-     2    0.09875483    5.08811674    1.30755740     1.720
-     3    0.80346348    1.88934277    1.69866904     1.300
-     4    0.77192044    1.72285211   -1.78351331     1.300
-     5   -2.15497904    1.31607919   -0.06049578     1.300
-     6    0.60519259   -3.03403840    0.35054372     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   169 )     169
-    2 (     24,   387 )     387
-    3 (      8,   108 )     108
-    4 (     10,   151 )     151
-    5 (     14,   144 )     144
-    6 (     28,   489 )     489
- number of -cosmo- surface points =      103
- molecular surface =     89.476 angstrom**2
- molecular volume  =     55.105 angstrom**3
- G(cav/disp)       =      1.307 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     266.5s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     266.5s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 104 long, buffer is 103
-rtdb_seq_get: "cosmo:qrawe" is 104 long, buffer is 103
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.927D+04 #integrals = 1.746D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6828889741  7.59D-04  3.19D-04    261.5
-                 2     -595.6828895847  1.62D-05  6.29D-06    261.6
-                 3     -595.6828892844  1.30D-06  7.58D-07    261.7
-                 4     -595.6828894392  1.22D-06  6.31D-07    261.7
-                 5     -595.6828892699  1.10D-06  5.84D-07    261.8
-                 6     -595.6828893861  1.04D-06  5.36D-07    261.8
-                 7     -595.6828892382  8.39D-07  4.97D-07    261.9
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6828892382
- (electrostatic) solvation energy =       595.6828892382 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.682889238169
-      One-electron energy =  -1001.936025011073
-      Two-electron energy =    318.782849693838
- Nuclear repulsion energy =     80.892988209290
-             COSMO energy =      6.577297869775
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9783
-    2  -26.0182
-    3  -11.2451
-    4  -10.3674
-    5   -7.8303
-    6   -7.8300
-    7   -7.8300
-    8   -1.4096
-    9   -0.9629
-   10   -0.9207
-   11   -0.6355
-   12   -0.6020
-   13   -0.5004
-   14   -0.4957
-   15   -0.4672
-   16   -0.3678
-   17   -0.3675
-   18   -0.3565
-   19    0.1906
-   20    0.2992
-   21    0.3515
-   22    0.3677
-   23    0.7414
-   24    0.8563
-   25    0.8613
-   26    0.9182
-   27    0.9577
-   28    0.9592
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.409629D+00
-              MO Center=  4.9D-02,  2.6D+00,  6.7D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.799133  2 F  s                 10     -0.250121  2 F  s          
-    11      0.237657  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.628622D-01
-              MO Center=  1.7D-01, -6.8D-01,  1.3D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.446931  6 Cl s                 34      0.438819  6 Cl s          
-    26     -0.371408  6 Cl s                  6      0.338078  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.206603D-01
-              MO Center=  5.0D-02,  1.1D-01,  8.1D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.492897  1 C  s                 34     -0.357423  6 Cl s          
-    30     -0.328144  6 Cl s                 26      0.280330  6 Cl s          
-     2      0.184206  1 C  s                  1     -0.169891  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.354641D-01
-              MO Center= -1.8D-02,  1.3D+00,  2.3D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.316335  1 C  pz                 9      0.235708  1 C  pz         
-    19      0.223675  3 H  s                 17     -0.206914  2 F  py         
-    13     -0.183688  2 F  py                 3      0.179979  1 C  px         
-    20      0.153771  3 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.020382D-01
-              MO Center= -1.9D-01,  1.1D+00, -1.0D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.321704  1 C  px                 7      0.266801  1 C  px         
-    21      0.210207  4 H  s                 23     -0.210073  5 H  s          
-     5     -0.188942  1 C  pz                 9     -0.156996  1 C  pz         
-    16      0.156372  2 F  px                22      0.152271  4 H  s          
-    24     -0.152785  5 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-5.004300D-01
-              MO Center=  3.9D-02,  2.4D+00,  6.1D-01, r^2= 1.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.500168  2 F  pz                14      0.425394  2 F  pz         
-    16      0.267990  2 F  px                12      0.228240  2 F  px         
-     8     -0.155012  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.956529D-01
-              MO Center=  1.2D-02,  2.5D+00,  5.7D-01, r^2= 1.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.512216  2 F  px                12      0.435748  2 F  px         
-    18     -0.283351  2 F  pz                14     -0.240940  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.672152D-01
-              MO Center=  6.9D-02,  1.9D+00,  5.2D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.482303  2 F  py                13      0.400543  2 F  py         
-     8     -0.182029  1 C  py                 5      0.154302  1 C  pz         
-
- Vector   16  Occ=2.000000D+00  E=-3.678042D-01
-              MO Center=  3.2D-01, -1.6D+00,  1.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.514700  6 Cl pz                33      0.490192  6 Cl pz         
-    35      0.265343  6 Cl px                31      0.252524  6 Cl px         
-    29     -0.234321  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.674530D-01
-              MO Center=  3.2D-01, -1.6D+00,  1.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.515074  6 Cl px                31      0.490936  6 Cl px         
-    37     -0.261518  6 Cl pz                33     -0.249294  6 Cl pz         
-    27     -0.234608  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.565280D-01
-              MO Center=  3.0D-01, -1.2D+00,  2.4D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.561870  6 Cl py                32      0.527583  6 Cl py         
-    28     -0.252194  6 Cl py                17     -0.187919  2 F  py         
-
- Vector   19  Occ=0.000000D+00  E= 1.906290D-01
-              MO Center= -1.0D-01,  1.3D+00,  9.4D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.695336  1 C  py                 4      0.414079  1 C  py         
-    17      0.354881  2 F  py                15     -0.291645  2 F  s          
-    13      0.226573  2 F  py                20      0.218496  3 H  s          
-    18      0.199563  2 F  pz                 7     -0.159726  1 C  px         
-     6      0.157944  1 C  s                 36      0.154172  6 Cl py         
-
- Vector   20  Occ=0.000000D+00  E= 2.992208D-01
-              MO Center= -2.3D-01,  8.0D-01, -2.5D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.152057  1 C  s                 24     -1.203622  5 H  s          
-    22     -1.195707  4 H  s                 20     -0.783371  3 H  s          
-     8     -0.359196  1 C  py                 9     -0.217095  1 C  pz         
-     1     -0.161445  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.514565D-01
-              MO Center= -3.5D-01,  8.1D-01, -4.6D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.478613  4 H  s                 24     -1.469149  5 H  s          
-     7     -1.179898  1 C  px                 9      0.697894  1 C  pz         
-     3     -0.270517  1 C  px                 5      0.160071  1 C  pz         
-     8     -0.158777  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 3.677235D-01
-              MO Center=  3.0D-01,  9.6D-01,  6.9D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.037495  3 H  s                  9     -1.314100  1 C  pz         
-     7     -0.747455  1 C  px                24     -0.715130  5 H  s          
-    22     -0.710251  4 H  s                  6     -0.480003  1 C  s          
-     5     -0.238624  1 C  pz                 8     -0.214176  1 C  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.413754D-01
-              MO Center=  3.3D-01, -1.7D+00,  1.8D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.749307  6 Cl s                 34     -1.601741  6 Cl s          
-    26     -0.419764  6 Cl s                  6     -0.269660  1 C  s          
-    32     -0.257565  6 Cl py                36      0.249503  6 Cl py         
-     4     -0.201371  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.563411D-01
-              MO Center=  2.4D-01, -1.1D+00,  1.8D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.845589  6 Cl px                35     -0.768446  6 Cl px         
-    33     -0.712507  6 Cl pz                37      0.647930  6 Cl pz         
-     7     -0.475675  1 C  px                 9      0.424666  1 C  pz         
-    21      0.283956  4 H  s                 27     -0.246665  6 Cl px         
-    23     -0.226401  5 H  s                  3      0.207119  1 C  px         
-
- Vector   25  Occ=0.000000D+00  E= 8.612621D-01
-              MO Center=  2.2D-01, -1.1D+00,  9.0D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.865982  6 Cl pz                37     -0.792512  6 Cl pz         
-    31      0.708593  6 Cl px                35     -0.648665  6 Cl px         
-     9     -0.578755  1 C  pz                 7     -0.451585  1 C  px         
-    20      0.271550  3 H  s                 19      0.258262  3 H  s          
-    29     -0.252206  6 Cl pz                27     -0.206361  6 Cl px         
-
- Vector   26  Occ=0.000000D+00  E= 9.182396D-01
-              MO Center=  2.5D-01, -1.1D+00,  1.5D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.138342  6 Cl py                36     -1.063334  6 Cl py         
-    28     -0.328917  6 Cl py                 4     -0.264041  1 C  py         
-     6     -0.214188  1 C  s                 21      0.202365  4 H  s          
-    19      0.200359  3 H  s                 23      0.200163  5 H  s          
-    30      0.188154  6 Cl s                 31     -0.187132  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.576543D-01
-              MO Center=  5.7D-02,  6.2D-01, -5.4D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.318629  1 C  px                 3     -0.728796  1 C  px         
-    35     -0.546991  6 Cl px                31      0.524960  6 Cl px         
-    23      0.509201  5 H  s                  9      0.336471  1 C  pz         
-    19     -0.268365  3 H  s                 24      0.168339  5 H  s          
-    36     -0.157171  6 Cl py                 5     -0.153001  1 C  pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.592208D-01
-              MO Center= -1.9D-01,  5.8D-01,  3.6D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.373124  1 C  pz                 5     -0.723642  1 C  pz         
-    37     -0.551624  6 Cl pz                33      0.527896  6 Cl pz         
-    21      0.494734  4 H  s                 19     -0.303958  3 H  s          
-     4      0.183276  1 C  py                22      0.177504  4 H  s          
-     7     -0.169429  1 C  px                20     -0.169756  3 H  s          
-
-
- center of mass
- --------------
- x =   0.28841944 y =   0.28062837 z =   0.53561875
-
- moments of inertia (a.u.)
- ------------------
-         887.056513897921          65.310900001488           0.666679857214
-          65.310900001488          36.833648050761         -78.891543665943
-           0.666679857214         -78.891543665943         877.682820796015
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.32   1.99  0.41  1.44  1.10  1.39
-    2 F    9     9.52   1.98  0.44  2.43  1.56  3.11
-    3 H    1     0.71   0.49  0.22
-    4 H    1     0.75   0.47  0.27
-    5 H    1     0.75   0.47  0.27
-    6 Cl  17    17.95   2.00  1.96  5.91  1.05  2.94  0.99  3.11
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.735043      0.000000      9.319134
-     1   0 1 0      1.151185      0.000000     11.055009
-     1   0 0 1     -1.038216      0.000000     17.581717
-
-     2   2 0 0    -20.141798      0.000000     12.471867
-     2   1 1 0      1.614903      0.000000    -29.218933
-     2   1 0 1     -0.204625      0.000000      4.887137
-     2   0 2 0    -41.852395      0.000000    421.412529
-     2   0 1 1     -2.273905      0.000000     41.853088
-     2   0 0 2    -20.661166      0.000000     23.546388
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.213056   1.985389  -0.000034   -0.010159  -0.048156  -0.029880
-   2 F       0.098755   5.088117   1.307557    0.023384   0.030684   0.048085
-   3 H       0.803463   1.889343   1.698669   -0.005659   0.040501  -0.000261
-   4 H       0.771920   1.722852  -1.783513    0.001630  -0.018347  -0.012323
-   5 H      -2.154979   1.316079  -0.060496   -0.008203  -0.019390  -0.007333
-   6 Cl      0.605193  -3.034038   0.350544   -0.000993   0.014708   0.001712
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
-string: finished bead   4 energy=       -595.682889
- string: running bead                     5
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.18439722    1.70856981   -0.01966682     2.000
-     2    0.31281447    5.17762652    1.69541386     1.720
-     3    0.78389724    2.04248965    1.69939849     1.300
-     4    0.78344500    1.70916614   -1.80103691     1.300
-     5   -2.17234285    1.30135406   -0.06062818     1.300
-     6    0.58698195   -2.90893088    0.33882168     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   154 )     154
-    2 (     24,   414 )     414
-    3 (      8,    93 )      93
-    4 (     12,   158 )     158
-    5 (     14,   144 )     144
-    6 (     28,   482 )     482
- number of -cosmo- surface points =      105
- molecular surface =     89.024 angstrom**2
- molecular volume  =     54.709 angstrom**3
- G(cav/disp)       =      1.305 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     267.5s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     267.5s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.901D+04 #integrals = 1.758D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6455376350  6.22D-04  3.70D-04    262.5
-                 2     -595.6455374808  1.28D-05  8.43D-06    262.6
-                 3     -595.6455372874  3.81D-06  1.71D-06    262.7
-                 4     -595.6455373788  7.31D-07  2.85D-07    262.7
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6455373788
- (electrostatic) solvation energy =       595.6455373788 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.645537378837
-      One-electron energy =  -1001.243391371097
-      Two-electron energy =    318.616095517252
- Nuclear repulsion energy =     80.482373809107
-             COSMO energy =      6.499384665901
-
-        Time for solution =      0.3s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9990
-    2  -25.9210
-    3  -11.2555
-    4  -10.3882
-    5   -7.8513
-    6   -7.8505
-    7   -7.8505
-    8   -1.3285
-    9   -0.9865
-   10   -0.9245
-   11   -0.6325
-   12   -0.6162
-   13   -0.4324
-   14   -0.4308
-   15   -0.4222
-   16   -0.3824
-   17   -0.3821
-   18   -0.3515
-   19    0.1383
-   20    0.2949
-   21    0.3481
-   22    0.3798
-   23    0.7400
-   24    0.8382
-   25    0.8397
-   26    0.9232
-   27    0.9523
-   28    0.9619
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.328499D+00
-              MO Center=  1.6D-01,  2.7D+00,  8.8D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.812644  2 F  s                 10     -0.251430  2 F  s          
-    11      0.233991  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.865142D-01
-              MO Center=  1.7D-01, -7.1D-01,  1.1D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.458297  6 Cl s                 34      0.432331  6 Cl s          
-    26     -0.376668  6 Cl s                  6      0.336049  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.245158D-01
-              MO Center=  3.1D-02,  1.0D-01,  4.2D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.505935  1 C  s                 34     -0.357520  6 Cl s          
-    30     -0.320907  6 Cl s                 26      0.274826  6 Cl s          
-     2      0.195198  1 C  s                  1     -0.175412  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.325329D-01
-              MO Center=  2.2D-02,  1.1D+00,  2.3D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.344526  1 C  pz                 9      0.261438  1 C  pz         
-    19      0.245993  3 H  s                  3      0.192301  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.161647D-01
-              MO Center= -2.1D-01,  8.6D-01, -2.1D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.349157  1 C  px                 7      0.259621  1 C  px         
-    23     -0.230675  5 H  s                 21      0.229114  4 H  s          
-     5     -0.202461  1 C  pz                24     -0.165344  5 H  s          
-    22      0.163528  4 H  s                  9     -0.150629  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.324294D-01
-              MO Center=  1.7D-01,  1.3D+00,  5.8D-01, r^2= 4.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.374147  2 F  pz                14      0.309793  2 F  pz         
-    32      0.284002  6 Cl py                36      0.251815  6 Cl py         
-    16      0.226930  2 F  px                 8     -0.224230  1 C  py         
-    12      0.187889  2 F  px                17      0.159862  2 F  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.307898D-01
-              MO Center=  1.6D-01,  2.7D+00,  8.8D-01, r^2= 5.7D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.527262  2 F  px                12      0.434476  2 F  px         
-    18     -0.333224  2 F  pz                14     -0.274658  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.221606D-01
-              MO Center=  1.7D-01,  2.0D+00,  7.2D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.404127  2 F  py                13      0.334000  2 F  py         
-    18     -0.296606  2 F  pz                14     -0.245330  2 F  pz         
-    16     -0.237712  2 F  px                36      0.200660  6 Cl py         
-    32      0.199447  6 Cl py                12     -0.196569  2 F  px         
-
- Vector   16  Occ=2.000000D+00  E=-3.823735D-01
-              MO Center=  3.1D-01, -1.5D+00,  1.9D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.534225  6 Cl pz                33      0.522361  6 Cl pz         
-    29     -0.248238  6 Cl pz                35      0.199265  6 Cl px         
-    31      0.194251  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.820855D-01
-              MO Center=  3.1D-01, -1.5D+00,  1.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.534591  6 Cl px                31      0.523456  6 Cl px         
-    27     -0.248661  6 Cl px                37     -0.197779  6 Cl pz         
-    33     -0.193818  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.514997D-01
-              MO Center=  2.5D-01,  3.3D-01,  4.9D-01, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.457851  6 Cl py                32      0.412161  6 Cl py         
-    17     -0.383019  2 F  py                13     -0.305470  2 F  py         
-    28     -0.197450  6 Cl py                18     -0.167744  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.382537D-01
-              MO Center= -5.4D-02,  9.4D-01,  7.9D-02, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.713405  1 C  py                 4      0.440737  1 C  py         
-    36      0.278745  6 Cl py                17      0.236498  2 F  py         
-    32      0.182027  6 Cl py                18      0.169337  2 F  pz         
-    15     -0.162012  2 F  s                 13      0.157926  2 F  py         
-
- Vector   20  Occ=0.000000D+00  E= 2.949265D-01
-              MO Center= -2.9D-01,  8.0D-01, -3.4D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.132171  1 C  s                 24     -1.265955  5 H  s          
-    22     -1.247678  4 H  s                 20     -0.587404  3 H  s          
-     9     -0.332059  1 C  pz                 7     -0.189882  1 C  px         
-     1     -0.160257  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.481472D-01
-              MO Center= -3.5D-01,  8.0D-01, -5.0D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.543320  4 H  s                 24     -1.515282  5 H  s          
-     7     -1.222671  1 C  px                 9      0.734828  1 C  pz         
-     3     -0.263054  1 C  px                 8     -0.166163  1 C  py         
-     5      0.157613  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.797615D-01
-              MO Center=  3.6D-01,  1.0D+00,  8.0D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.128855  3 H  s                  9     -1.290869  1 C  pz         
-     7     -0.736609  1 C  px                24     -0.643355  5 H  s          
-    22     -0.625342  4 H  s                  6     -0.595774  1 C  s          
-     8     -0.245007  1 C  py                 5     -0.221456  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.400278D-01
-              MO Center=  3.5D-01, -1.8D+00,  2.0D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.743437  6 Cl s                 34     -1.612148  6 Cl s          
-    26     -0.414233  6 Cl s                 32     -0.335061  6 Cl py         
-    36      0.301457  6 Cl py                 6     -0.211066  1 C  s          
-     4     -0.158055  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.381510D-01
-              MO Center=  1.6D-01, -9.8D-01,  1.4D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.079029  6 Cl pz                37     -0.966321  6 Cl pz         
-     9     -0.709176  1 C  pz                29     -0.315358  6 Cl pz         
-     5      0.312512  1 C  pz                21     -0.285178  4 H  s          
-    19      0.227513  3 H  s                 22     -0.183981  4 H  s          
-    20      0.156260  3 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.397156D-01
-              MO Center=  2.7D-01, -9.6D-01,  1.2D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.063081  6 Cl px                35     -0.953500  6 Cl px         
-     7     -0.679934  1 C  px                27     -0.310572  6 Cl px         
-     3      0.306172  1 C  px                23     -0.301997  5 H  s          
-    24     -0.195998  5 H  s                 32      0.194179  6 Cl py         
-    36     -0.175176  6 Cl py                19      0.171263  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 9.231815D-01
-              MO Center=  1.7D-01, -9.2D-01,  7.3D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36     -1.173640  6 Cl py                32      1.120560  6 Cl py         
-    34     -0.478239  6 Cl s                 30      0.435453  6 Cl s          
-     8     -0.319796  1 C  py                21      0.316754  4 H  s          
-    28     -0.317492  6 Cl py                23      0.305471  5 H  s          
-     9      0.290304  1 C  pz                 7      0.187771  1 C  px         
-
- Vector   27  Occ=0.000000D+00  E= 9.522710D-01
-              MO Center=  9.5D-02,  3.7D-01,  1.5D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.228124  1 C  px                 3     -0.640387  1 C  px         
-    35     -0.610499  6 Cl px                 9     -0.554383  1 C  pz         
-    31      0.555179  6 Cl px                23      0.440298  5 H  s          
-    21     -0.388401  4 H  s                  5      0.287670  1 C  pz         
-    37      0.286336  6 Cl pz                33     -0.261018  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.618847D-01
-              MO Center= -1.0D-01,  2.5D-01, -8.6D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.277316  1 C  pz                 5     -0.661828  1 C  pz         
-    37     -0.594965  6 Cl pz                 7      0.586851  1 C  px         
-    33      0.540411  6 Cl pz                19     -0.417753  3 H  s          
-     3     -0.334683  1 C  px                35     -0.289047  6 Cl px         
-    31      0.269507  6 Cl px                21      0.253191  4 H  s          
-
-
- center of mass
- --------------
- x =   0.34274979 y =   0.32236274 z =   0.63282154
-
- moments of inertia (a.u.)
- ------------------
-         879.107991749733          40.227853929118          -2.163210066664
-          40.227853929118          49.388296860131        -118.145609759513
-          -2.163210066664        -118.145609759513         854.128808743645
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.36   1.99  0.43  1.41  1.13  1.41
-    2 F    9     9.67   1.98  0.43  2.45  1.57  3.24
-    3 H    1     0.66   0.46  0.20
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.72   0.48  0.24
-    6 Cl  17    17.86   2.00  1.96  5.91  1.06  2.94  0.98  3.02
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.844371      0.000000     11.082639
-     1   0 1 0     -0.030781      0.000000     12.451242
-     1   0 0 1     -1.491654      0.000000     20.738426
-
-     2   2 0 0    -19.840827      0.000000     12.889357
-     2   1 1 0      0.469977      0.000000    -16.227781
-     2   1 0 1     -0.513770      0.000000      8.228752
-     2   0 2 0    -44.918809      0.000000    411.424089
-     2   0 1 1     -5.042025      0.000000     62.360848
-     2   0 0 2    -21.473407      0.000000     33.959141
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.184397   1.708570  -0.019667   -0.010586  -0.014465  -0.023077
-   2 F       0.312814   5.177627   1.695414    0.012871   0.010832   0.024634
-   3 H       0.783897   2.042490   1.699398   -0.000429   0.020034   0.003765
-   4 H       0.783445   1.709166  -1.801037    0.000330  -0.010544  -0.004680
-   5 H      -2.172343   1.301354  -0.060628   -0.002809  -0.011530  -0.003578
-   6 Cl      0.586982  -2.908931   0.338822    0.000623   0.005674   0.002936
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
-string: finished bead   5 energy=       -595.645537
- string: running bead                     6
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.15403830    1.47699749   -0.02621132     2.000
-     2    0.56968279    5.18328431    2.13384700     1.720
-     3    0.75584688    2.18926609    1.68341684     1.300
-     4    0.78360164    1.70604154   -1.80380831     1.300
-     5   -2.17282277    1.30075387   -0.06067717     1.300
-     6    0.56972933   -2.74749977    0.32460969     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   161 )     161
-    2 (     26,   437 )     437
-    3 (      6,    62 )      62
-    4 (     11,   161 )     161
-    5 (     16,   152 )     152
-    6 (     28,   476 )     476
- number of -cosmo- surface points =      107
- molecular surface =     89.751 angstrom**2
- molecular volume  =     55.216 angstrom**3
- G(cav/disp)       =      1.309 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     268.4s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     268.4s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.905D+04 #integrals = 1.731D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6384493036  6.34D-04  3.20D-04    263.4
-                 2     -595.6384488016  1.81D-05  9.97D-06    263.4
-                 3     -595.6384489675  2.84D-06  1.39D-06    263.5
-                 4     -595.6384488089  1.82D-06  6.91D-07    263.6
-                 5     -595.6384488513  1.23D-06  4.92D-07    263.7
-                 6     -595.6384488931  5.67D-07  3.84D-07    263.7
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6384488931
- (electrostatic) solvation energy =       595.6384488931 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.638448893145
-      One-electron energy =  -1002.723016291673
-      Two-electron energy =    319.375488194599
- Nuclear repulsion energy =     81.254124390758
-             COSMO energy =      6.454954813171
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0313
-    2  -25.8565
-    3  -11.2417
-    4  -10.4209
-    5   -7.8843
-    6   -7.8826
-    7   -7.8826
-    8   -1.2798
-    9   -1.0176
-   10   -0.9181
-   11   -0.6128
-   12   -0.6111
-   13   -0.4358
-   14   -0.4059
-   15   -0.4043
-   16   -0.3838
-   17   -0.3776
-   18   -0.3394
-   19    0.1318
-   20    0.2989
-   21    0.3488
-   22    0.4144
-   23    0.7361
-   24    0.8212
-   25    0.8241
-   26    0.9054
-   27    0.9565
-   28    0.9743
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.279824D+00
-              MO Center=  3.0D-01,  2.7D+00,  1.1D+00, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.818735  2 F  s                 10     -0.251774  2 F  s          
-    11      0.230631  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.017622D+00
-              MO Center=  2.0D-01, -8.8D-01,  1.1D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.496519  6 Cl s                 34      0.448222  6 Cl s          
-    26     -0.403377  6 Cl s                  6      0.295439  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.180662D-01
-              MO Center= -1.5D-02,  2.9D-01, -5.0D-03, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.554209  1 C  s                 34     -0.319617  6 Cl s          
-    30     -0.276991  6 Cl s                 26      0.236742  6 Cl s          
-     2      0.201515  1 C  s                  1     -0.186681  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.127693D-01
-              MO Center= -1.2D-01,  7.8D-01, -2.4D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.297808  1 C  px                 5     -0.268368  1 C  pz         
-    21      0.249682  4 H  s                  7      0.219654  1 C  px         
-     9     -0.205312  1 C  pz                23     -0.199241  5 H  s          
-    22      0.180120  4 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.111463D-01
-              MO Center= -3.0D-02,  9.9D-01,  2.8D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.289100  1 C  pz                 3      0.256095  1 C  px         
-     9      0.238292  1 C  pz                19      0.235283  3 H  s          
-     7      0.205215  1 C  px                23     -0.166382  5 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.357607D-01
-              MO Center=  2.3D-01, -4.6D-01,  2.7D-01, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.458231  6 Cl py                36      0.420242  6 Cl py         
-    28     -0.218020  6 Cl py                 8     -0.199858  1 C  py         
-    17      0.170734  2 F  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.059252D-01
-              MO Center=  3.0D-01, -1.3D+00,  2.1D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.501214  6 Cl pz                37      0.489906  6 Cl pz         
-    31      0.257674  6 Cl px                35      0.251754  6 Cl px         
-    29     -0.235963  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.043384D-01
-              MO Center=  2.9D-01, -1.4D+00,  1.7D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.504948  6 Cl px                35      0.493994  6 Cl px         
-    33     -0.261699  6 Cl pz                37     -0.256140  6 Cl pz         
-    27     -0.237597  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.837554D-01
-              MO Center=  3.0D-01,  2.7D+00,  1.1D+00, r^2= 5.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.545683  2 F  px                12      0.438961  2 F  px         
-    18     -0.318016  2 F  pz                14     -0.255883  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.775812D-01
-              MO Center=  3.0D-01,  2.5D+00,  1.1D+00, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.475908  2 F  pz                14      0.381416  2 F  pz         
-    16      0.310190  2 F  px                12      0.249857  2 F  px         
-    17     -0.226237  2 F  py                20      0.216130  3 H  s          
-    13     -0.189988  2 F  py                 6     -0.165881  1 C  s          
-
- Vector   18  Occ=2.000000D+00  E=-3.393732D-01
-              MO Center=  2.8D-01,  1.8D+00,  8.8D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.508057  2 F  py                13      0.405987  2 F  py         
-    36     -0.279753  6 Cl py                32     -0.238251  6 Cl py         
-     6      0.219046  1 C  s                 18      0.217040  2 F  pz         
-    14      0.171080  2 F  pz                 9      0.169250  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.318176D-01
-              MO Center= -6.3D-03,  4.5D-01,  4.7D-02, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.771328  1 C  py                36      0.445306  6 Cl py         
-     4      0.422558  1 C  py                 6     -0.279430  1 C  s          
-    32      0.246750  6 Cl py                34      0.177097  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 2.989495D-01
-              MO Center= -3.4D-01,  8.0D-01, -4.2D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.082079  1 C  s                 24     -1.328889  5 H  s          
-    22     -1.298345  4 H  s                  9     -0.460905  1 C  pz         
-    20     -0.405296  3 H  s                  7     -0.302365  1 C  px         
-     1     -0.153770  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.487803D-01
-              MO Center= -3.5D-01,  7.9D-01, -5.0D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.560306  4 H  s                 24     -1.523097  5 H  s          
-     7     -1.244397  1 C  px                 9      0.746348  1 C  pz         
-     3     -0.255848  1 C  px                 8     -0.172720  1 C  py         
-     5      0.153283  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 4.143799D-01
-              MO Center=  3.9D-01,  1.1D+00,  8.6D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.150950  3 H  s                  9     -1.207329  1 C  pz         
-     6     -0.770717  1 C  s                  7     -0.660852  1 C  px         
-    22     -0.485041  4 H  s                 24     -0.487205  5 H  s          
-     8     -0.374779  1 C  py                15     -0.286725  2 F  s          
-    17      0.262062  2 F  py                 5     -0.208722  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.360809D-01
-              MO Center=  3.5D-01, -1.8D+00,  1.9D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.723051  6 Cl s                 34     -1.629968  6 Cl s          
-    32     -0.422684  6 Cl py                26     -0.401634  6 Cl s          
-    36      0.341248  6 Cl py                 6     -0.167048  1 C  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.212474D-01
-              MO Center=  2.2D-01, -1.0D+00,  1.4D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.053519  6 Cl pz                37     -0.943075  6 Cl pz         
-     9     -0.500312  1 C  pz                31      0.331013  6 Cl px         
-    29     -0.307112  6 Cl pz                35     -0.295441  6 Cl px         
-     5      0.271663  1 C  pz                19      0.261049  3 H  s          
-    21     -0.185449  4 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.240736D-01
-              MO Center=  2.6D-01, -1.0D+00,  1.5D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.042369  6 Cl px                35     -0.934405  6 Cl px         
-     7     -0.515353  1 C  px                33     -0.345056  6 Cl pz         
-    37      0.309532  6 Cl pz                27     -0.303690  6 Cl px         
-     3      0.261040  1 C  px                23     -0.261990  5 H  s          
-    21      0.214569  4 H  s                  9      0.183114  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 9.053770D-01
-              MO Center=  1.3D-01, -6.8D-01,  5.3D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.294492  6 Cl py                32     -1.053588  6 Cl py         
-    34      0.828656  6 Cl s                  8      0.673238  1 C  py         
-    30     -0.654174  6 Cl s                  9     -0.309352  1 C  pz         
-    21     -0.305673  4 H  s                 23     -0.294137  5 H  s          
-    28      0.292900  6 Cl py                 7     -0.241083  1 C  px         
-
- Vector   27  Occ=0.000000D+00  E= 9.565107D-01
-              MO Center=  9.3D-02,  3.4D-01,  1.7D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.265942  1 C  px                 9     -0.656614  1 C  pz         
-     3     -0.641012  1 C  px                35     -0.597928  6 Cl px         
-    31      0.489346  6 Cl px                23      0.450714  5 H  s          
-    21     -0.416271  4 H  s                  5      0.328392  1 C  pz         
-    37      0.316676  6 Cl pz                33     -0.260342  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.742580D-01
-              MO Center= -8.8D-02,  1.8D-01, -1.2D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.262524  1 C  pz                 5     -0.682505  1 C  pz         
-     7      0.630185  1 C  px                37     -0.604759  6 Cl pz         
-    33      0.490788  6 Cl pz                19     -0.420173  3 H  s          
-     3     -0.371596  1 C  px                35     -0.337849  6 Cl px         
-    31      0.276918  6 Cl px                21      0.261227  4 H  s          
-
-
- center of mass
- --------------
- x =   0.40960652 y =   0.36755509 z =   0.74493905
-
- moments of inertia (a.u.)
- ------------------
-         858.769447945883          11.589163017545          -8.549771380724
-          11.589163017545          70.230744610595        -160.119823068959
-          -8.549771380724        -160.119823068959         812.896021031452
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.46   1.99  0.42  1.42  1.18  1.45
-    2 F    9     9.78   1.98  0.42  2.47  1.58  3.33
-    3 H    1     0.64   0.42  0.22
-    4 H    1     0.72   0.48  0.25
-    5 H    1     0.72   0.48  0.25
-    6 Cl  17    17.68   2.00  1.96  5.91  1.07  2.94  0.95  2.85
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.962745      0.000000     13.254940
-     1   0 1 0     -1.291740      0.000000     14.000109
-     1   0 0 1     -1.957599      0.000000     24.384651
-
-     2   2 0 0    -19.863681      0.000000     14.487764
-     2   1 1 0     -1.207844      0.000000     -1.234966
-     2   1 0 1     -1.142941      0.000000     14.099522
-     2   0 2 0    -45.632210      0.000000    392.611314
-     2   0 1 1     -8.122718      0.000000     84.678180
-     2   0 0 2    -23.099862      0.000000     48.866462
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.154038   1.476997  -0.026211   -0.011778   0.015930  -0.020021
-   2 F       0.569683   5.183284   2.133847    0.001720   0.001136   0.003468
-   3 H       0.755847   2.189266   1.683417    0.007961   0.000208   0.012927
-   4 H       0.783602   1.706042  -1.803808    0.001287  -0.003284  -0.000292
-   5 H      -2.172823   1.300754  -0.060677   -0.001782  -0.004761   0.000362
-   6 Cl      0.569729  -2.747500   0.324610    0.002591  -0.009229   0.003557
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
-string: finished bead   6 energy=       -595.638449
- string: running bead                     7
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.14091189    1.33368934   -0.02372007     2.000
-     2    0.91296934    5.08006627    2.66392101     1.720
-     3    0.72962978    2.27784884    1.65653934     1.300
-     4    0.76638914    1.68951294   -1.80105372     1.300
-     5   -2.17235684    1.30023528   -0.06142254     1.300
-     6    0.54660594   -2.59457641    0.33365981     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   169 )     169
-    2 (     28,   450 )     450
-    3 (      4,    35 )      35
-    4 (     11,   166 )     166
-    5 (     16,   159 )     159
-    6 (     28,   467 )     467
- number of -cosmo- surface points =      108
- molecular surface =     89.894 angstrom**2
- molecular volume  =     55.344 angstrom**3
- G(cav/disp)       =      1.309 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     269.4s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     269.4s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.894D+04 #integrals = 1.790D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6450645220  4.30D-04  1.27D-04    264.4
-                 2     -595.6450644409  1.37D-05  1.02D-05    264.4
-                 3     -595.6450644110  2.67D-06  1.92D-06    264.5
-                 4     -595.6450643050  8.63D-07  3.88D-07    264.6
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6450643050
- (electrostatic) solvation energy =       595.6450643050 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.645064305009
-      One-electron energy =  -1004.629567738093
-      Two-electron energy =    320.256971426532
- Nuclear repulsion energy =     82.270080801144
-             COSMO energy =      6.457451205408
-
-        Time for solution =      0.3s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0549
-    2  -25.8368
-    3  -11.2219
-    4  -10.4456
-    5   -7.9092
-    6   -7.9067
-    7   -7.9067
-    8   -1.2638
-    9   -1.0457
-   10   -0.9073
-   11   -0.6012
-   12   -0.5910
-   13   -0.4561
-   14   -0.4219
-   15   -0.4197
-   16   -0.3690
-   17   -0.3664
-   18   -0.3340
-   19    0.1464
-   20    0.3058
-   21    0.3504
-   22    0.4559
-   23    0.7332
-   24    0.8142
-   25    0.8167
-   26    0.8837
-   27    0.9614
-   28    0.9838
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.263787D+00
-              MO Center=  4.8D-01,  2.7D+00,  1.4D+00, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.819677  2 F  s                 10     -0.252005  2 F  s          
-    11      0.230061  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.045666D+00
-              MO Center=  2.0D-01, -8.9D-01,  1.2D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.511945  6 Cl s                 34      0.442856  6 Cl s          
-    26     -0.412099  6 Cl s                  6      0.284946  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.072644D-01
-              MO Center= -3.3D-02,  3.3D-01, -2.1D-02, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.582930  1 C  s                 34     -0.310173  6 Cl s          
-    30     -0.263647  6 Cl s                 26      0.223010  6 Cl s          
-     2      0.193845  1 C  s                  1     -0.189139  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.012152D-01
-              MO Center= -1.8D-01,  6.8D-01, -2.1D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.327778  1 C  px                 7      0.253193  1 C  px         
-    21      0.228127  4 H  s                 23     -0.219882  5 H  s          
-     5     -0.208936  1 C  pz                22      0.172249  4 H  s          
-    24     -0.167202  5 H  s                  9     -0.162796  1 C  pz         
-
- Vector   12  Occ=2.000000D+00  E=-5.910144D-01
-              MO Center=  6.4D-02,  9.3D-01,  3.0D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.317003  1 C  pz                 9      0.276693  1 C  pz         
-    19      0.230657  3 H  s                  3      0.191398  1 C  px         
-     7      0.165919  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.560848D-01
-              MO Center=  2.2D-01, -7.0D-01,  2.0D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.481274  6 Cl py                36      0.416387  6 Cl py         
-    28     -0.228258  6 Cl py                 8     -0.206671  1 C  py         
-     4     -0.176664  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.218540D-01
-              MO Center=  2.9D-01, -1.2D+00,  2.2D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.506235  6 Cl pz                37      0.477955  6 Cl pz         
-    31      0.265784  6 Cl px                35      0.250862  6 Cl px         
-    29     -0.236491  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.196738D-01
-              MO Center=  2.7D-01, -1.3D+00,  1.6D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.510171  6 Cl px                35      0.482435  6 Cl px         
-    33     -0.270320  6 Cl pz                37     -0.255658  6 Cl pz         
-    27     -0.238175  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.689717D-01
-              MO Center=  4.8D-01,  2.7D+00,  1.4D+00, r^2= 4.5D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.569487  2 F  px                12      0.454764  2 F  px         
-    18     -0.288641  2 F  pz                14     -0.231019  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.664353D-01
-              MO Center=  4.8D-01,  2.6D+00,  1.4D+00, r^2= 6.6D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.507189  2 F  pz                14      0.401529  2 F  pz         
-    16      0.284382  2 F  px                17     -0.250996  2 F  py         
-    12      0.226064  2 F  px                13     -0.208762  2 F  py         
-    20      0.156948  3 H  s          
-
- Vector   18  Occ=2.000000D+00  E=-3.340312D-01
-              MO Center=  4.1D-01,  2.1D+00,  1.2D+00, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.509172  2 F  py                13      0.411655  2 F  py         
-     6      0.295130  1 C  s                 18      0.238706  2 F  pz         
-     9      0.230025  1 C  pz                20     -0.203480  3 H  s          
-    14      0.191870  2 F  pz                36     -0.176375  6 Cl py         
-     5      0.154268  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.464247D-01
-              MO Center=  2.6D-02,  1.5D-01,  4.2D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.828926  1 C  py                36      0.596578  6 Cl py         
-     6     -0.495450  1 C  s                  4      0.386807  1 C  py         
-    34      0.297095  6 Cl s                 32      0.283133  6 Cl py         
-    30      0.153881  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.058047D-01
-              MO Center= -3.7D-01,  7.9D-01, -4.5D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.022270  1 C  s                 24     -1.363613  5 H  s          
-    22     -1.330648  4 H  s                  9     -0.555768  1 C  pz         
-     7     -0.376371  1 C  px                20     -0.278333  3 H  s          
-     8      0.199781  1 C  py                30      0.150279  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.503753D-01
-              MO Center= -3.4D-01,  7.8D-01, -4.9D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.553338  4 H  s                 24     -1.510839  5 H  s          
-     7     -1.246399  1 C  px                 9      0.752960  1 C  pz         
-     3     -0.249192  1 C  px                 8     -0.170480  1 C  py         
-     5      0.150353  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 4.559265D-01
-              MO Center=  3.9D-01,  1.1D+00,  8.6D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.154062  3 H  s                  9     -1.130482  1 C  pz         
-     6     -0.893592  1 C  s                  7     -0.603338  1 C  px         
-     8     -0.497189  1 C  py                15     -0.372014  2 F  s          
-    22     -0.358568  4 H  s                 24     -0.359603  5 H  s          
-    17      0.334088  2 F  py                 5     -0.201703  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.332134D-01
-              MO Center=  3.5D-01, -1.7D+00,  2.0D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.706254  6 Cl s                 34     -1.659853  6 Cl s          
-    32     -0.477225  6 Cl py                26     -0.390137  6 Cl s          
-    36      0.342995  6 Cl py                 8     -0.171959  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.142352D-01
-              MO Center=  2.5D-01, -1.1D+00,  1.8D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.061892  6 Cl pz                37     -0.964666  6 Cl pz         
-    31      0.391359  6 Cl px                35     -0.353210  6 Cl px         
-     9     -0.321120  1 C  pz                29     -0.307937  6 Cl pz         
-    19      0.237983  3 H  s                  5      0.221635  1 C  pz         
-    36     -0.200885  6 Cl py                32      0.190944  6 Cl py         
-
- Vector   25  Occ=0.000000D+00  E= 8.167411D-01
-              MO Center=  2.6D-01, -1.1D+00,  1.6D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.053618  6 Cl px                35     -0.956141  6 Cl px         
-    33     -0.412687  6 Cl pz                37      0.374595  6 Cl pz         
-     7     -0.368064  1 C  px                27     -0.305474  6 Cl px         
-    23     -0.228613  5 H  s                  3      0.211588  1 C  px         
-    21      0.199629  4 H  s                 32      0.163280  6 Cl py         
-
- Vector   26  Occ=0.000000D+00  E= 8.837098D-01
-              MO Center=  1.4D-01, -6.6D-01,  7.7D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.416249  6 Cl py                34      1.105465  6 Cl s          
-    32     -1.018108  6 Cl py                 8      0.884950  1 C  py         
-    30     -0.790374  6 Cl s                  4     -0.309183  1 C  py         
-    28      0.281232  6 Cl py                35     -0.260772  6 Cl px         
-    21     -0.242260  4 H  s                 23     -0.237002  5 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.614078D-01
-              MO Center=  7.3D-02,  3.7D-01,  1.7D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.268019  1 C  px                 9     -0.728368  1 C  pz         
-     3     -0.643701  1 C  px                35     -0.565057  6 Cl px         
-    23      0.462412  5 H  s                 21     -0.450264  4 H  s          
-    31      0.409194  6 Cl px                 5      0.367660  1 C  pz         
-    37      0.331498  6 Cl pz                33     -0.241605  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.837520D-01
-              MO Center= -1.1D-01,  2.7D-01, -1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.257523  1 C  pz                 5     -0.702355  1 C  pz         
-     7      0.697210  1 C  px                37     -0.571038  6 Cl pz         
-     3     -0.414127  1 C  px                33      0.408609  6 Cl pz         
-    19     -0.398688  3 H  s                 35     -0.338242  6 Cl px         
-    21      0.300171  4 H  s                 23      0.288282  5 H  s          
-
-
- center of mass
- --------------
- x =   0.49407460 y =   0.39276100 z =   0.89556600
-
- moments of inertia (a.u.)
- ------------------
-         835.636130641643         -23.010531405712         -22.058054607042
-         -23.010531405712         104.991669434811        -202.839633613879
-         -22.058054607042        -202.839633613879         761.774144896344
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.59   1.99  0.39  1.46  1.22  1.53
-    2 F    9     9.81   1.98  0.42  2.47  1.58  3.36
-    3 H    1     0.63   0.40  0.23
-    4 H    1     0.73   0.48  0.26
-    5 H    1     0.73   0.47  0.26
-    6 Cl  17    17.50   2.00  1.96  5.91  1.09  2.95  0.92  2.68
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.149875      0.000000     15.987216
-     1   0 1 0     -2.014493      0.000000     14.882531
-     1   0 0 1     -2.409719      0.000000     29.299249
-
-     2   2 0 0    -20.251519      0.000000     18.538827
-     2   1 1 0     -3.019186      0.000000     16.636558
-     2   1 0 1     -2.209935      0.000000     24.971010
-     2   0 2 0    -44.114945      0.000000    367.110739
-     2   0 1 1    -10.674320      0.000000    107.539825
-     2   0 0 2    -25.421860      0.000000     71.755933
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.140912   1.333689  -0.023720   -0.010195   0.014611  -0.017163
-   2 F       0.912969   5.080066   2.663921   -0.001000   0.004178  -0.001570
-   3 H       0.729630   2.277849   1.656539    0.008769  -0.005106   0.013015
-   4 H       0.766389   1.689513  -1.801054    0.002130   0.000582   0.001245
-   5 H      -2.172357   1.300235  -0.061423   -0.001868  -0.001023   0.002434
-   6 Cl      0.546606  -2.594576   0.333660    0.002164  -0.013244   0.002039
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.39   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
-string: finished bead   7 energy=       -595.645064
- string: running bead                     8
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.13173097    1.27426027   -0.01453785     2.000
-     2    1.33130723    4.86045599    3.29182448     1.720
-     3    0.71146938    2.30474224    1.63452531     1.300
-     4    0.74932928    1.68325671   -1.79924802     1.300
-     5   -2.16410371    1.29915606   -0.07264417     1.300
-     6    0.55893016   -2.46016349    0.37780739     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   179 )     179
-    2 (     29,   472 )     472
-    3 (      4,    11 )      11
-    4 (     11,   168 )     168
-    5 (     16,   160 )     160
-    6 (     28,   463 )     463
- number of -cosmo- surface points =      109
- molecular surface =     90.930 angstrom**2
- molecular volume  =     56.073 angstrom**3
- G(cav/disp)       =      1.315 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     270.3s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     270.3s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.859D+04 #integrals = 1.792D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6508679250  7.53D-04  2.72D-04    265.2
-                 2     -595.6508675797  4.25D-05  3.47D-05    265.3
-                 3     -595.6508678061  1.42D-06  1.05D-06    265.4
-                 4     -595.6508677784  1.05D-06  3.78D-07    265.4
-                 5     -595.6508678281  1.28D-06  1.02D-06    265.5
-                 6     -595.6508678245  6.93D-07  1.79D-07    265.6
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6508678245
- (electrostatic) solvation energy =       595.6508678245 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.650867824461
-      One-electron energy =  -1005.687763177318
-      Two-electron energy =    320.719821570246
- Nuclear repulsion energy =     82.851698919905
-             COSMO energy =      6.465374862706
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0682
-    2  -25.8264
-    3  -11.2145
-    4  -10.4600
-    5   -7.9237
-    6   -7.9208
-    7   -7.9207
-    8   -1.2524
-    9   -1.0673
-   10   -0.9037
-   11   -0.5973
-   12   -0.5867
-   13   -0.4733
-   14   -0.4299
-   15   -0.4277
-   16   -0.3599
-   17   -0.3592
-   18   -0.3323
-   19    0.1602
-   20    0.3091
-   21    0.3484
-   22    0.4772
-   23    0.7318
-   24    0.8110
-   25    0.8128
-   26    0.8706
-   27    0.9603
-   28    0.9855
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.252365D+00
-              MO Center=  7.0D-01,  2.6D+00,  1.7D+00, r^2= 3.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.821148  2 F  s                 10     -0.252392  2 F  s          
-    11      0.230272  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.067299D+00
-              MO Center=  2.0D-01, -8.2D-01,  1.4D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.513161  6 Cl s                 34      0.427574  6 Cl s          
-    26     -0.410409  6 Cl s                  6      0.295783  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.036691D-01
-              MO Center= -2.7D-02,  3.0D-01, -1.2D-02, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.593248  1 C  s                 34     -0.319325  6 Cl s          
-    30     -0.270949  6 Cl s                 26      0.226630  6 Cl s          
-     1     -0.187796  1 C  s                  2      0.186352  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-5.973395D-01
-              MO Center= -1.7D-01,  6.1D-01, -2.0D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.326293  1 C  px                 7      0.260002  1 C  px         
-    21      0.219396  4 H  s                 23     -0.217745  5 H  s          
-     5     -0.195803  1 C  pz                22      0.167447  4 H  s          
-    24     -0.166953  5 H  s                  9     -0.156567  1 C  pz         
-
- Vector   12  Occ=2.000000D+00  E=-5.866893D-01
-              MO Center=  8.3D-02,  8.2D-01,  2.9D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.318073  1 C  pz                 9      0.285811  1 C  pz         
-    19      0.226885  3 H  s                  3      0.178504  1 C  px         
-     7      0.159459  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.733223D-01
-              MO Center=  2.1D-01, -7.1D-01,  1.7D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.485251  6 Cl py                36      0.393923  6 Cl py         
-    28     -0.229280  6 Cl py                 8     -0.222342  1 C  py         
-     4     -0.205927  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.299157D-01
-              MO Center=  3.0D-01, -1.1D+00,  2.6D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.502489  6 Cl pz                37      0.465420  6 Cl pz         
-    31      0.269920  6 Cl px                35      0.249853  6 Cl px         
-    29     -0.233583  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.277459D-01
-              MO Center=  2.6D-01, -1.2D+00,  1.7D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.506861  6 Cl px                35      0.470688  6 Cl px         
-    33     -0.278679  6 Cl pz                37     -0.258803  6 Cl pz         
-    27     -0.235496  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.598985D-01
-              MO Center=  7.0D-01,  2.6D+00,  1.7D+00, r^2= 4.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.581128  2 F  px                12      0.462889  2 F  px         
-    18     -0.272903  2 F  pz                14     -0.217892  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.592138D-01
-              MO Center=  7.0D-01,  2.6D+00,  1.7D+00, r^2= 4.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.465242  2 F  pz                14      0.367807  2 F  pz         
-    17     -0.369418  2 F  py                13     -0.298329  2 F  py         
-    16      0.242135  2 F  px                12      0.191700  2 F  px         
-
- Vector   18  Occ=2.000000D+00  E=-3.323367D-01
-              MO Center=  6.0D-01,  2.2D+00,  1.5D+00, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.458023  2 F  py                13      0.374251  2 F  py         
-     6      0.318725  1 C  s                 18      0.315441  2 F  pz         
-    20     -0.271215  3 H  s                 14      0.258050  2 F  pz         
-     9      0.238371  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.602424D-01
-              MO Center=  5.1D-02,  8.3D-03,  5.6D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.866858  1 C  py                36      0.705843  6 Cl py         
-     6     -0.674561  1 C  s                 34      0.401977  6 Cl s          
-     4      0.359021  1 C  py                32      0.298175  6 Cl py         
-    30      0.153308  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.091293D-01
-              MO Center= -3.8D-01,  7.8D-01, -4.6D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.974749  1 C  s                 24     -1.377285  5 H  s          
-    22     -1.347879  4 H  s                  9     -0.615749  1 C  pz         
-     7     -0.415576  1 C  px                 8      0.252821  1 C  py         
-    20     -0.203517  3 H  s                 30      0.167124  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.483879D-01
-              MO Center= -3.4D-01,  7.8D-01, -4.8D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.535115  4 H  s                 24     -1.503676  5 H  s          
-     7     -1.243092  1 C  px                 9      0.748298  1 C  pz         
-     3     -0.245690  1 C  px                 8     -0.169463  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.772048D-01
-              MO Center=  3.6D-01,  1.1D+00,  8.3D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.114829  3 H  s                  9     -1.092042  1 C  pz         
-     6     -0.929813  1 C  s                  7     -0.577181  1 C  px         
-     8     -0.539965  1 C  py                15     -0.360934  2 F  s          
-    24     -0.304990  5 H  s                 17      0.303039  2 F  py         
-    22     -0.302480  4 H  s                  5     -0.204741  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.318345D-01
-              MO Center=  3.6D-01, -1.6D+00,  2.4D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.698572  6 Cl s                 34     -1.693670  6 Cl s          
-    32     -0.500619  6 Cl py                26     -0.382883  6 Cl s          
-    36      0.323611  6 Cl py                 8     -0.231542  1 C  py         
-    28      0.151218  6 Cl py         
-
- Vector   24  Occ=0.000000D+00  E= 8.109963D-01
-              MO Center=  2.7D-01, -1.1D+00,  2.2D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.063765  6 Cl pz                37     -0.977415  6 Cl pz         
-    31      0.412674  6 Cl px                35     -0.374962  6 Cl px         
-    29     -0.307312  6 Cl pz                36     -0.261567  6 Cl py         
-    32      0.240508  6 Cl py                 9     -0.235055  1 C  pz         
-    19      0.223879  3 H  s                  5      0.185939  1 C  pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.128025D-01
-              MO Center=  2.7D-01, -1.1D+00,  1.8D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.059072  6 Cl px                35     -0.971455  6 Cl px         
-    33     -0.444924  6 Cl pz                37      0.408724  6 Cl pz         
-    27     -0.305963  6 Cl px                 7     -0.286478  1 C  px         
-    23     -0.210137  5 H  s                 21      0.187741  4 H  s          
-     3      0.181937  1 C  px                32      0.167032  6 Cl py         
-
- Vector   26  Occ=0.000000D+00  E= 8.706320D-01
-              MO Center=  1.7D-01, -7.1D-01,  1.1D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.493643  6 Cl py                34      1.268913  6 Cl s          
-    32     -1.004170  6 Cl py                 8      0.975500  1 C  py         
-    30     -0.854543  6 Cl s                 35     -0.320278  6 Cl px         
-     4     -0.316058  1 C  py                 6     -0.308531  1 C  s          
-    28      0.277767  6 Cl py                31      0.230550  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.603085D-01
-              MO Center=  6.4D-02,  4.0D-01,  1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.269706  1 C  px                 9     -0.732939  1 C  pz         
-     3     -0.652592  1 C  px                35     -0.554723  6 Cl px         
-    23      0.474381  5 H  s                 21     -0.462583  4 H  s          
-     5      0.374781  1 C  pz                31      0.365635  6 Cl px         
-    37      0.325190  6 Cl pz                33     -0.215797  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.854595D-01
-              MO Center= -1.2D-01,  3.3D-01, -1.6D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.289025  1 C  pz                 7      0.722850  1 C  px         
-     5     -0.717378  1 C  pz                37     -0.548346  6 Cl pz         
-     3     -0.421627  1 C  px                19     -0.394024  3 H  s          
-    33      0.353740  6 Cl pz                21      0.324344  4 H  s          
-    35     -0.315298  6 Cl px                23      0.313235  5 H  s          
-
-
- center of mass
- --------------
- x =   0.61672452 y =   0.39036333 z =   1.09199040
-
- moments of inertia (a.u.)
- ------------------
-         813.901869686097         -56.316498438914         -44.175804450511
-         -56.316498438914         158.916107628343        -242.485611025060
-         -44.175804450511        -242.485611025060         703.706638751620
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.68   1.99  0.37  1.49  1.24  1.59
-    2 F    9     9.81   1.98  0.42  2.47  1.57  3.36
-    3 H    1     0.65   0.40  0.25
-    4 H    1     0.74   0.47  0.26
-    5 H    1     0.74   0.47  0.26
-    6 Cl  17    17.39   2.00  1.96  5.91  1.10  2.96  0.91  2.55
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.471565      0.000000     19.989887
-     1   0 1 0     -2.327079      0.000000     14.854041
-     1   0 0 1     -2.989670      0.000000     35.724552
-
-     2   2 0 0    -21.027858      0.000000     27.117406
-     2   1 1 0     -4.793680      0.000000     33.943230
-     2   1 0 1     -3.916434      0.000000     43.015108
-     2   0 2 0    -41.858928      0.000000    335.082599
-     2   0 1 1    -13.045345      0.000000    128.729994
-     2   0 0 2    -28.714672      0.000000    105.867041
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.131731   1.274260  -0.014538   -0.005946   0.003769  -0.010598
-   2 F       1.331307   4.860456   3.291824   -0.000445   0.007205   0.000413
-   3 H       0.711469   2.304742   1.634525    0.005602  -0.003901   0.008168
-   4 H       0.749329   1.683257  -1.799248    0.001905   0.001526   0.000334
-   5 H      -2.164104   1.299156  -0.072644   -0.001444   0.000159   0.001974
-   6 Cl      0.558930  -2.460163   0.377807    0.000328  -0.008759  -0.000291
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
-string: finished bead   8 energy=       -595.650868
+ string: finished bead   8 energy=       -595.154466
  string: running bead                     9
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.51644368    0.73877539   -1.22612119     2.000
+     2    2.67096972   12.50045814    6.43981730     1.720
+     3    0.62427569    4.69183913    1.46218405     1.300
+     4    0.65954685    1.07329923   -2.95192725     1.300
+     5   -4.04182121   -0.37616472   -3.88475045     1.300
+     6    2.68813299   -6.78500008    3.43801739     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     29,     0 )       0
+    4 (     16,     0 )       0
+    5 (     28,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      163
+ molecular surface =    168.972 angstrom**2
+ molecular volume  =    100.654 angstrom**3
+ G(cav/disp)       =      1.705 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -123335,31 +86225,6 @@ string: finished bead   8 energy=       -595.650868
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.13121585    1.27351029   -0.01340655     2.000
-     2    1.76538344    4.59102454    3.95276415     1.720
-     3    0.69326180    2.30603424    1.60712728     1.300
-     4    0.73239755    1.67813253   -1.80580348     1.300
-     5   -2.16138752    1.30265368   -0.08931225     1.300
-     6    0.61293362   -2.34703552    0.46757555     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   195 )     195
-    2 (     29,   494 )     494
-    3 (      0,     0 )       0
-    4 (     11,   169 )     169
-    5 (     16,   161 )     161
-    6 (     28,   459 )     459
- number of -cosmo- surface points =      106
- molecular surface =     92.836 angstrom**2
- molecular volume  =     57.289 angstrom**3
- G(cav/disp)       =      1.324 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -123395,7 +86260,7 @@ string: finished bead   8 energy=       -595.650868
 
 
 
- Forming initial guess at     271.3s
+ Forming initial guess at     267.6s
 
 
  Loading old vectors from job with title :
@@ -123403,7 +86268,7 @@ string: finished bead   8 energy=       -595.650868
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     271.3s
+ Starting SCF solution at     267.6s
 
 
 
@@ -123416,1637 +86281,284 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 109 long, buffer is 106
-rtdb_seq_get: "cosmo:qrawe" is 109 long, buffer is 106
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.818D+04 #integrals = 1.769D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6523013083  5.34D-04  1.89D-04    266.2
-                 2     -595.6523013375  1.52D-05  9.97D-06    266.3
-                 3     -595.6523016000  2.13D-06  1.02D-06    266.4
-                 4     -595.6523015127  1.09D-06  6.74D-07    266.4
-                 5     -595.6523015379  8.22D-07  2.63D-07    266.6
+                 1     -595.0879416560  3.59D-02  1.21D-02    267.6
+                 2     -595.0882979214  3.90D-03  2.87D-03    267.8
+                 3     -595.0883174954  3.10D-03  1.64D-03    268.0
+                 4     -595.0883252357  1.48D-03  1.29D-03    268.3
+                 5     -595.0883310439  1.15D-03  6.17D-04    268.6
+                 6     -595.0883316144  3.95D-04  2.79D-04    268.9
+                 7     -595.0883317522  2.03D-04  1.61D-04    269.2
+                 8     -595.0883318082  1.48D-04  1.09D-04    269.6
+                 9     -595.0883318295  9.73D-05  7.02D-05    270.0
+                10     -595.0883318390  6.90D-05  5.20D-05    270.3
+                11     -595.0883318483  4.74D-05  3.15D-05    270.6
+                12     -595.0883318516  3.39D-05  2.46D-05    271.0
+                13     -595.0883318509  2.35D-05  1.41D-05    271.4
+                14     -595.0883318527  1.73D-05  1.17D-05    271.7
+                15     -595.0883318469  1.06D-05  8.95D-06    272.0
+                16     -595.0883318498  5.90D-06  4.43D-06    272.3
+                17     -595.0883318411  4.17D-06  3.28D-06    272.5
+                18     -595.0883318578  2.85D-06  2.00D-06    272.7
+                19     -595.0883318503  2.04D-06  1.53D-06    273.0
+                20     -595.0883318602  1.39D-06  9.23D-07    273.2
+                21     -595.0883318683  1.01D-06  7.09D-07    273.3
+                22     -595.0883318606  7.41D-07  4.23D-07    273.5
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6523015379
- (electrostatic) solvation energy =       595.6523015379 (******** kcal/mol)
+                 sol phase energy =      -595.0883318606
+ (electrostatic) solvation energy =       595.0883318606 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.652301537851
-      One-electron energy =  -1005.049621823892
-      Two-electron energy =    320.359273442149
- Nuclear repulsion energy =     82.585325395183
-             COSMO energy =      6.452721448709
+         Total SCF energy =   -595.088331860612
+      One-electron energy =   -910.459208283993
+      Two-electron energy =    274.422339760183
+ Nuclear repulsion energy =     34.866139287826
+             COSMO energy =      6.082397375373
 
-        Time for solution =      0.4s
+        Time for solution =      6.0s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0755
-    2  -25.8138
-    3  -11.2188
-    4  -10.4681
-    5   -7.9319
-    6   -7.9286
-    7   -7.9286
-    8   -1.2386
-    9   -1.0816
-   10   -0.9077
-   11   -0.6012
-   12   -0.5940
-   13   -0.4843
-   14   -0.4333
-   15   -0.4324
-   16   -0.3488
-   17   -0.3487
-   18   -0.3296
-   19    0.1651
-   20    0.3092
-   21    0.3447
-   22    0.4602
-   23    0.7303
-   24    0.8093
-   25    0.8097
-   26    0.8645
-   27    0.9548
-   28    0.9785
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.238649D+00
-              MO Center=  9.3D-01,  2.4D+00,  2.1D+00, r^2= 3.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.826099  2 F  s                 10     -0.253050  2 F  s          
-    11      0.230073  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.081616D+00
-              MO Center=  2.2D-01, -7.4D-01,  1.7D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.509317  6 Cl s                 34      0.412679  6 Cl s          
-    26     -0.405562  6 Cl s                  6      0.311107  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.077076D-01
-              MO Center= -1.0D-02,  2.8D-01,  8.5D-03, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.591290  1 C  s                 34     -0.331285  6 Cl s          
-    30     -0.283471  6 Cl s                 26      0.235305  6 Cl s          
-     1     -0.185755  1 C  s                  2      0.183065  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.012343D-01
-              MO Center= -1.6D-01,  5.9D-01, -1.9D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.321137  1 C  px                 7      0.259993  1 C  px         
-    21      0.218789  4 H  s                 23     -0.212124  5 H  s          
-     5     -0.202598  1 C  pz                 9     -0.165283  1 C  pz         
-    22      0.162970  4 H  s                 24     -0.158811  5 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-5.939786D-01
-              MO Center=  5.9D-02,  7.4D-01,  2.4D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.317511  1 C  pz                 9      0.283393  1 C  pz         
-    19      0.230086  3 H  s                  3      0.187780  1 C  px         
-     7      0.166456  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.842672D-01
-              MO Center=  2.2D-01, -6.8D-01,  1.9D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.480808  6 Cl py                36      0.372839  6 Cl py         
-     8     -0.236550  1 C  py                28     -0.226619  6 Cl py         
-     4     -0.224938  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.332897D-01
-              MO Center=  3.2D-01, -1.0D+00,  2.9D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.512384  6 Cl pz                37      0.470290  6 Cl pz         
-    31      0.247265  6 Cl px                29     -0.237468  6 Cl pz         
-    35      0.226853  6 Cl px         
-
- Vector   15  Occ=2.000000D+00  E=-4.323761D-01
-              MO Center=  2.8D-01, -1.1D+00,  2.1D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.515279  6 Cl px                35      0.473799  6 Cl px         
-    33     -0.262210  6 Cl pz                37     -0.241177  6 Cl pz         
-    27     -0.238771  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.487841D-01
-              MO Center=  9.3D-01,  2.4D+00,  2.1D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.592682  2 F  px                12      0.470930  2 F  px         
-    18     -0.251885  2 F  pz                14     -0.200386  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.486931D-01
-              MO Center=  9.3D-01,  2.4D+00,  2.1D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.482648  2 F  py                18     -0.397395  2 F  pz         
-    13      0.384368  2 F  py                14     -0.314937  2 F  pz         
-    16     -0.154723  2 F  px         
-
- Vector   18  Occ=2.000000D+00  E=-3.295633D-01
-              MO Center=  8.4D-01,  2.2D+00,  1.9D+00, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.401515  2 F  pz                17      0.385864  2 F  py         
-    14      0.327835  2 F  pz                13      0.314471  2 F  py         
-    20     -0.314916  3 H  s                  6      0.307448  1 C  s          
-     9      0.213768  1 C  pz                16      0.182223  2 F  px         
-
- Vector   19  Occ=0.000000D+00  E= 1.650660D-01
-              MO Center=  7.2D-02, -3.6D-02,  7.9D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.877738  1 C  py                 6     -0.783333  1 C  s          
-    36      0.759738  6 Cl py                34      0.463320  6 Cl s          
-     4      0.343825  1 C  py                32      0.303679  6 Cl py         
-     7     -0.159656  1 C  px                35     -0.155155  6 Cl px         
-
- Vector   20  Occ=0.000000D+00  E= 3.091532D-01
-              MO Center= -3.8D-01,  7.8D-01, -4.7D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.963285  1 C  s                 24     -1.379804  5 H  s          
-    22     -1.353620  4 H  s                  9     -0.633546  1 C  pz         
-     7     -0.425933  1 C  px                 8      0.266115  1 C  py         
-    20     -0.190843  3 H  s                 30      0.175978  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.447453D-01
-              MO Center= -3.5D-01,  7.7D-01, -4.9D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.528830  4 H  s                 24     -1.501390  5 H  s          
-     7     -1.241029  1 C  px                 9      0.745574  1 C  pz         
-     3     -0.244101  1 C  px                 8     -0.165013  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.602391D-01
-              MO Center=  3.5D-01,  1.2D+00,  8.1D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.039818  3 H  s                  9     -1.079673  1 C  pz         
-     6     -0.899407  1 C  s                  7     -0.569224  1 C  px         
-     8     -0.526068  1 C  py                22     -0.316494  4 H  s          
-    24     -0.314322  5 H  s                 15     -0.269786  2 F  s          
-     5     -0.212148  1 C  pz                17      0.209080  2 F  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.303319D-01
-              MO Center=  4.0D-01, -1.6D+00,  2.9D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34     -1.714954  6 Cl s                 30      1.696902  6 Cl s          
-    32     -0.504330  6 Cl py                26     -0.379803  6 Cl s          
-    36      0.306836  6 Cl py                 8     -0.256996  1 C  py         
-    28      0.152612  6 Cl py         
-
- Vector   24  Occ=0.000000D+00  E= 8.092503D-01
-              MO Center=  3.0D-01, -1.1D+00,  2.5D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.080139  6 Cl pz                37     -0.997014  6 Cl pz         
-    31      0.366731  6 Cl px                35     -0.334121  6 Cl px         
-    29     -0.311440  6 Cl pz                36     -0.288177  6 Cl py         
-    32      0.272237  6 Cl py                 9     -0.226173  1 C  pz         
-    19      0.214167  3 H  s                  5      0.170966  1 C  pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.096980D-01
-              MO Center=  2.9D-01, -1.0D+00,  2.2D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.076135  6 Cl px                35     -0.991804  6 Cl px         
-    33     -0.407825  6 Cl pz                37      0.376442  6 Cl pz         
-    27     -0.310371  6 Cl px                 7     -0.265245  1 C  px         
-    23     -0.209558  5 H  s                 32      0.181826  6 Cl py         
-    21      0.177498  4 H  s                  3      0.176267  1 C  px         
-
- Vector   26  Occ=0.000000D+00  E= 8.644611D-01
-              MO Center=  2.0D-01, -7.2D-01,  1.6D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.521430  6 Cl py                34      1.336364  6 Cl s          
-     8      0.997468  1 C  py                32     -0.997842  6 Cl py         
-    30     -0.874706  6 Cl s                 35     -0.359876  6 Cl px         
-     6     -0.348050  1 C  s                  4     -0.308279  1 C  py         
-    28      0.276688  6 Cl py                37     -0.267574  6 Cl pz         
-
- Vector   27  Occ=0.000000D+00  E= 9.547551D-01
-              MO Center=  6.6D-02,  4.3D-01,  1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.267900  1 C  px                 9     -0.737303  1 C  pz         
-     3     -0.653746  1 C  px                35     -0.557171  6 Cl px         
-    23      0.473598  5 H  s                 21     -0.467203  4 H  s          
-     5      0.378561  1 C  pz                31      0.352060  6 Cl px         
-    37      0.326203  6 Cl pz                33     -0.206458  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.784708D-01
-              MO Center= -1.1D-01,  3.6D-01, -1.4D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.330378  1 C  pz                 7      0.743517  1 C  px         
-     5     -0.715576  1 C  pz                37     -0.539455  6 Cl pz         
-    19     -0.430525  3 H  s                  3     -0.412514  1 C  px         
-    33      0.327637  6 Cl pz                21      0.316282  4 H  s          
-    23      0.307622  5 H  s                 35     -0.301631  6 Cl px         
-
-
- center of mass
- --------------
- x =   0.76324708 y =   0.37337339 z =   1.31895488
-
- moments of inertia (a.u.)
- ------------------
-         803.182538573950         -82.021438644048         -73.148853649126
-         -82.021438644048         228.460057979255        -272.776592977780
-         -73.148853649126        -272.776592977780         650.916148228258
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.70   1.99  0.37  1.51  1.24  1.60
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.38
-    3 H    1     0.68   0.42  0.27
-    4 H    1     0.73   0.47  0.26
-    5 H    1     0.73   0.47  0.26
-    6 Cl  17    17.32   2.00  1.96  5.91  1.10  2.97  0.90  2.48
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.896474      0.000000     24.785299
-     1   0 1 0     -2.441946      0.000000     14.347499
-     1   0 0 1     -3.705473      0.000000     43.155234
-
-     2   2 0 0    -22.162799      0.000000     40.227818
-     2   1 1 0     -6.434825      0.000000     47.498037
-     2   1 0 1     -6.290581      0.000000     67.670564
-     2   0 2 0    -39.740831      0.000000    302.905144
-     2   0 1 1    -15.320041      0.000000    145.125986
-     2   0 0 2    -33.069372      0.000000    150.188597
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.131216   1.273510  -0.013407   -0.003596  -0.001965  -0.007995
-   2 F       1.765383   4.591025   3.952764    0.002312   0.008028   0.006286
-   3 H       0.693262   2.306034   1.607127    0.002243  -0.001735   0.002786
-   4 H       0.732398   1.678133  -1.805803    0.000517   0.000242  -0.000089
-   5 H      -2.161388   1.302654  -0.089312   -0.000931  -0.000052   0.000502
-   6 Cl      0.612934  -2.347036   0.467576   -0.000545  -0.004518  -0.001490
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
-string: finished bead   9 energy=       -595.652302
- string: gmax,grms,xrms,xmax=   4.8156392768259344E-002   1.1512869437002141E-002   8.8276981973601143E-004   1.0335000740412693E-002
-@zts     9   0.000883   0.010335   -595.7626426   -595.6384489   -595.6466434   -595.6384489   -595.6813321    272.2
- string: Path Energy #                    9
- string:                     1  -595.76264263441408     
- string:                     2  -595.75753104048044     
- string:                     3  -595.73139429042305     
- string:                     4  -595.68288923816942     
- string:                     5  -595.64553737883728     
- string:                     6  -595.63844889314453     
- string:                     7  -595.64506430500933     
- string:                     8  -595.65086782446087     
- string:                     9  -595.65230153785103     
- string:                    10  -595.64664337884915     
- string: iteration #                   10
- string: Damped Verlet step, stepsize=  0.10000000000000001     
- string: running bead                     2
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.24536456    2.29994733    0.02170593     2.000
-     2   -0.42501766    4.96094532    0.36727271     1.720
-     3    0.80625167    1.78854727    1.67734856     1.300
-     4    0.77216464    1.75176693   -1.68214330     1.300
-     5   -2.06955011    1.35315958   -0.01496528     1.300
-     6    0.58790460   -3.41167175    0.29709434     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   171 )     171
-    2 (     23,   358 )     358
-    3 (     10,   134 )     134
-    4 (     10,   143 )     143
-    5 (     14,   137 )     137
-    6 (     28,   507 )     507
- number of -cosmo- surface points =      105
- molecular surface =     89.799 angstrom**2
- molecular volume  =     55.417 angstrom**3
- G(cav/disp)       =      1.309 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     272.3s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     272.3s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 105
-rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 105
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.820D+04 #integrals = 1.683D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7575365456  1.45D-04  5.01D-05    267.2
-                 2     -595.7575366716  4.47D-06  1.55D-06    267.3
-                 3     -595.7575364852  1.19D-06  3.12D-07    267.3
-                 4     -595.7575365742  5.83D-07  1.38D-07    267.4
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7575365742
- (electrostatic) solvation energy =       595.7575365742 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.757536574206
-      One-electron energy =  -1003.227049327522
-      Two-electron energy =    319.044869369025
- Nuclear repulsion energy =     81.883556171683
-             COSMO energy =      6.541087212607
-
-        Time for solution =      0.3s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9722
-    2  -26.1088
-    3  -11.2222
-    4  -10.3611
-    5   -7.8240
-    6   -7.8240
-    7   -7.8239
-    8   -1.5371
-    9   -0.9469
-   10   -0.9233
-   11   -0.6628
-   12   -0.6532
-   13   -0.6212
-   14   -0.5025
-   15   -0.5017
-   16   -0.3625
-   17   -0.3624
-   18   -0.3589
-   19    0.3031
-   20    0.3420
-   21    0.3646
-   22    0.3878
-   23    0.7440
-   24    0.8688
-   25    0.8728
-   26    0.8828
-   27    0.9593
-   28    0.9627
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    9  Occ=2.000000D+00  E=-9.468547D-01
-              MO Center=  2.0D-01, -1.0D+00,  1.3D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.483454  6 Cl s                 30      0.479036  6 Cl s          
-    26     -0.400883  6 Cl s                  6      0.275033  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.232609D-01
-              MO Center= -1.6D-02,  5.2D-01,  6.7D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.500844  1 C  s                 34     -0.293539  6 Cl s          
-    30     -0.278236  6 Cl s                 15     -0.246864  2 F  s          
-    26      0.235811  6 Cl s                  2      0.183964  1 C  s          
-     1     -0.173531  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.627588D-01
-              MO Center= -1.7D-01,  1.9D+00,  1.2D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.332012  2 F  pz                14      0.308751  2 F  pz         
-     5      0.224051  1 C  pz                16      0.222213  2 F  px         
-     9      0.208387  1 C  pz                12      0.205892  2 F  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.532194D-01
-              MO Center= -2.1D-01,  2.0D+00,  6.0D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.366538  2 F  px                12      0.340070  2 F  px         
-    18     -0.224028  2 F  pz                 7      0.220481  1 C  px         
-     3      0.212277  1 C  px                14     -0.207791  2 F  pz         
-
- Vector   13  Occ=2.000000D+00  E=-6.212350D-01
-              MO Center= -1.7D-01,  2.1D+00,  1.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.462072  2 F  py                13      0.389588  2 F  py         
-     4     -0.266379  1 C  py                18      0.174104  2 F  pz         
-    14      0.152537  2 F  pz         
-
- Vector   14  Occ=2.000000D+00  E=-5.025054D-01
-              MO Center= -3.0D-01,  1.6D+00,  2.7D-02, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.424307  2 F  px                12      0.355325  2 F  px         
-     3     -0.304631  1 C  px                24      0.248137  5 H  s          
-    23      0.225550  5 H  s                  7     -0.163751  1 C  px         
-    22     -0.161098  4 H  s          
-
- Vector   15  Occ=2.000000D+00  E=-5.017295D-01
-              MO Center=  8.0D-03,  1.7D+00,  1.5D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.419195  2 F  pz                14      0.351696  2 F  pz         
-     5     -0.303010  1 C  pz                19     -0.216878  3 H  s          
-    20     -0.207352  3 H  s                 22      0.191579  4 H  s          
-    21      0.173048  4 H  s                  9     -0.172080  1 C  pz         
-
- Vector   16  Occ=2.000000D+00  E=-3.625264D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.580184  6 Cl pz                33      0.548997  6 Cl pz         
-    29     -0.262806  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.623522D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.581181  6 Cl px                31      0.550303  6 Cl px         
-    27     -0.263391  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.589189D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.6D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.575274  6 Cl py                32      0.552463  6 Cl py         
-    28     -0.263575  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 3.030630D-01
-              MO Center= -3.9D-02,  9.8D-01,  1.0D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.842985  1 C  s                 20     -1.173981  3 H  s          
-    22     -0.945204  4 H  s                 24     -0.938528  5 H  s          
-     8     -0.892958  1 C  py                15      0.271366  2 F  s          
-     4     -0.210395  1 C  py                 7      0.179434  1 C  px         
-
- Vector   20  Occ=0.000000D+00  E= 3.420402D-01
-              MO Center= -2.1D-01,  1.0D+00, -2.7D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.066532  1 C  s                 22     -1.017346  4 H  s          
-    24     -0.909530  5 H  s                  9     -0.830558  1 C  pz         
-    20      0.782689  3 H  s                  7     -0.477459  1 C  px         
-    15     -0.399326  2 F  s                  8      0.339430  1 C  py         
-    17      0.336904  2 F  py                 5     -0.184514  1 C  pz         
-
- Vector   21  Occ=0.000000D+00  E= 3.646073D-01
-              MO Center= -3.7D-01,  8.4D-01, -3.7D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.505642  5 H  s                 22      1.412059  4 H  s          
-     7     -1.191726  1 C  px                 9      0.639803  1 C  pz         
-     3     -0.285559  1 C  px                 8     -0.161240  1 C  py         
-    16      0.158505  2 F  px                 5      0.154628  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.877739D-01
-              MO Center=  2.2D-01,  1.1D+00,  5.7D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.535312  3 H  s                  9     -0.945090  1 C  pz         
-     6     -0.866696  1 C  s                  8     -0.634787  1 C  py         
-    15      0.535996  2 F  s                  7     -0.447036  1 C  px         
-    22     -0.417504  4 H  s                 17     -0.414602  2 F  py         
-    24     -0.381931  5 H  s                  5     -0.206016  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.440075D-01
-              MO Center=  2.9D-01, -1.7D+00,  1.4D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.745116  6 Cl s                 34     -1.609424  6 Cl s          
-    26     -0.416600  6 Cl s                  6     -0.397272  1 C  s          
-     4     -0.258732  1 C  py                32     -0.197603  6 Cl py         
-    20      0.187259  3 H  s                 36      0.177750  6 Cl py         
-     8      0.150322  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.688257D-01
-              MO Center=  2.6D-01, -1.5D+00,  1.6D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.835664  6 Cl pz                31      0.809836  6 Cl px         
-    37      0.772427  6 Cl pz                35     -0.748971  6 Cl px         
-     9      0.361023  1 C  pz                 7     -0.345885  1 C  px         
-    21      0.247917  4 H  s                 29      0.242873  6 Cl pz         
-    27     -0.235335  6 Cl px                23     -0.160937  5 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.727902D-01
-              MO Center=  2.8D-01, -1.5D+00,  1.4D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.856614  6 Cl px                33      0.805439  6 Cl pz         
-    35     -0.793507  6 Cl px                37     -0.747056  6 Cl pz         
-     9     -0.346120  1 C  pz                 7     -0.337343  1 C  px         
-    27     -0.248798  6 Cl px                29     -0.233872  6 Cl pz         
-    23     -0.199500  5 H  s                 19      0.178514  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 8.827823D-01
-              MO Center=  1.8D-01, -9.6D-01,  1.1D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.027227  6 Cl py                36     -0.924532  6 Cl py         
-     4     -0.505282  1 C  py                 8      0.380623  1 C  py         
-     6     -0.340456  1 C  s                 28     -0.300062  6 Cl py         
-    33      0.228514  6 Cl pz                20      0.215716  3 H  s          
-    37     -0.216518  6 Cl pz                19      0.167363  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.593249D-01
-              MO Center= -1.6D-01,  1.0D+00, -1.1D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.193206  1 C  pz                 7      0.800878  1 C  px         
-     5     -0.635176  1 C  pz                19     -0.513370  3 H  s          
-     3     -0.436395  1 C  px                23      0.306479  5 H  s          
-    37     -0.306028  6 Cl pz                33      0.304324  6 Cl pz         
-    21      0.237550  4 H  s                 31      0.194581  6 Cl px         
-
- Vector   28  Occ=0.000000D+00  E= 9.627433D-01
-              MO Center= -5.7D-02,  9.6D-01,  1.3D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.100544  1 C  px                 9     -0.758889  1 C  pz         
-     3     -0.612723  1 C  px                21     -0.482406  4 H  s          
-    23      0.442175  5 H  s                  5      0.421724  1 C  pz         
-    35     -0.335903  6 Cl px                31      0.332810  6 Cl px         
-    37      0.235788  6 Cl pz                33     -0.234095  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.13109502 y =   0.10840470 z =   0.25521109
-
- moments of inertia (a.u.)
- ------------------
-         952.266429012440         117.954420412486          -0.855147544307
-         117.954420412486          27.476376300200           2.104889499525
-          -0.855147544307           2.104889499525         966.045213321939
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.19   1.99  0.38  1.54  1.02  1.26
-    2 F    9     9.46   1.98  0.44  2.46  1.55  3.02
-    3 H    1     0.78   0.49  0.29
-    4 H    1     0.79   0.48  0.31
-    5 H    1     0.79   0.48  0.31
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.14
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.497651      0.000000      4.205898
-     1   0 1 0      2.246562      0.000000      5.343246
-     1   0 0 1     -0.426542      0.000000      8.466534
-
-     2   2 0 0    -20.576455      0.000000     13.392041
-     2   1 1 0      2.743040      0.000000    -56.465656
-     2   1 0 1     -0.069347      0.000000      1.616886
-     2   0 2 0    -40.161736      0.000000    459.207553
-     2   0 1 1      0.376251      0.000000     -0.500245
-     2   0 0 2    -20.258992      0.000000      8.360664
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.245365   2.299947   0.021706   -0.007617   0.005477  -0.011713
-   2 F      -0.425018   4.960945   0.367273    0.011219  -0.003172   0.018146
-   3 H       0.806252   1.788547   1.677349   -0.001814   0.015533   0.002846
-   4 H       0.772165   1.751767  -1.682143    0.002155  -0.012507  -0.006515
-   5 H      -2.069550   1.353160  -0.014965   -0.003293  -0.012464  -0.003137
-   6 Cl      0.587905  -3.411672   0.297094   -0.000650   0.007132   0.000373
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
-                 ----------------------------------------
-string: finished bead   2 energy=       -595.757537
- string: running bead                     3
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.23941214    2.22038434    0.02037044     2.000
-     2   -0.13884765    4.99190830    0.88240180     1.720
-     3    0.80644629    1.78861100    1.67743897     1.300
-     4    0.75511394    1.75025767   -1.74597498     1.300
-     5   -2.11770816    1.34561969   -0.05213800     1.300
-     6    0.62146871   -3.15914301    0.35865641     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   171 )     171
-    2 (     24,   371 )     371
-    3 (     10,   121 )     121
-    4 (     10,   149 )     149
-    5 (     14,   140 )     140
-    6 (     28,   501 )     501
- number of -cosmo- surface points =      104
- molecular surface =     89.926 angstrom**2
- molecular volume  =     55.454 angstrom**3
- G(cav/disp)       =      1.310 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     273.1s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     273.1s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 104
-rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 104
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.897D+04 #integrals = 1.732D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7313995692  6.07D-04  1.43D-04    268.0
-                 2     -595.7313999358  4.77D-05  1.64D-05    268.1
-                 3     -595.7313999318  4.13D-06  1.38D-06    268.1
-                 4     -595.7313998971  1.44D-06  4.55D-07    268.2
-                 5     -595.7313999492  9.66D-07  3.30D-07    268.3
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7313999492
- (electrostatic) solvation energy =       595.7313999492 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.731399949169
-      One-electron energy =  -1004.088530782519
-      Two-electron energy =    319.631463776652
- Nuclear repulsion energy =     82.141373955984
-             COSMO energy =      6.584293100713
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9723
-    2  -26.0846
-    3  -11.2286
-    4  -10.3613
-    5   -7.8242
-    6   -7.8241
-    7   -7.8241
-    8   -1.4910
-    9   -0.9508
-   10   -0.9180
-   11   -0.6477
-   12   -0.6223
-   13   -0.5762
-   14   -0.5080
-   15   -0.4965
-   16   -0.3631
-   17   -0.3628
-   18   -0.3571
-   19    0.2766
-   20    0.3078
-   21    0.3584
-   22    0.3829
-   23    0.7425
-   24    0.8662
-   25    0.8734
-   26    0.8990
-   27    0.9628
-   28    0.9690
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.490957D+00
-              MO Center= -7.6D-02,  2.5D+00,  4.4D-01, r^2= 4.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.782698  2 F  s                 10     -0.246676  2 F  s          
-    11      0.235273  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.507699D-01
-              MO Center=  2.1D-01, -9.2D-01,  1.5D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.474445  6 Cl s                 34      0.476553  6 Cl s          
-    26     -0.396695  6 Cl s                  6      0.286141  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.180096D-01
-              MO Center=  1.0D-02,  4.5D-01,  9.4D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.511515  1 C  s                 34     -0.306082  6 Cl s          
-    30     -0.284961  6 Cl s                 26      0.242657  6 Cl s          
-    15     -0.214946  2 F  s                  2      0.184825  1 C  s          
-     1     -0.175013  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.477275D-01
-              MO Center= -9.5D-02,  1.8D+00,  2.2D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.253521  1 C  pz                17     -0.244415  2 F  py         
-    18      0.221553  2 F  pz                13     -0.217025  2 F  py         
-     9      0.206972  1 C  pz                14      0.206004  2 F  pz         
-    16      0.171728  2 F  px                19      0.160633  3 H  s          
-    12      0.158115  2 F  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.223196D-01
-              MO Center= -1.3D-01,  1.9D+00,  1.6D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.342266  2 F  px                12      0.313734  2 F  px         
-     7      0.239422  1 C  px                 3      0.231237  1 C  px         
-    18     -0.206093  2 F  pz                14     -0.188925  2 F  pz         
-
- Vector   13  Occ=2.000000D+00  E=-5.762284D-01
-              MO Center= -6.9D-02,  2.2D+00,  3.7D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.353782  2 F  pz                17      0.340475  2 F  py         
-    14      0.304672  2 F  pz                13      0.283164  2 F  py         
-     4     -0.226273  1 C  py                 8     -0.168301  1 C  py         
-    16      0.156331  2 F  px         
-
- Vector   14  Occ=2.000000D+00  E=-5.079872D-01
-              MO Center= -1.7D-01,  1.8D+00,  8.7D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.396001  2 F  px                12      0.335387  2 F  px         
-     3     -0.249817  1 C  px                18     -0.219301  2 F  pz         
-    24      0.212549  5 H  s                 22     -0.209501  4 H  s          
-    23      0.188322  5 H  s                 14     -0.185562  2 F  pz         
-    21     -0.184541  4 H  s          
-
- Vector   15  Occ=2.000000D+00  E=-4.965399D-01
-              MO Center=  9.9D-03,  1.8D+00,  3.8D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18     -0.307108  2 F  pz                17      0.292468  2 F  py         
-    14     -0.261832  2 F  pz                13      0.240893  2 F  py         
-     5      0.239499  1 C  pz                19      0.219324  3 H  s          
-    16     -0.209888  2 F  px                12     -0.177971  2 F  px         
-    20      0.169947  3 H  s                  9      0.156822  1 C  pz         
-
- Vector   16  Occ=2.000000D+00  E=-3.631205D-01
-              MO Center=  3.3D-01, -1.7D+00,  1.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.545776  6 Cl pz                33      0.516220  6 Cl pz         
-    29     -0.247143  6 Cl pz                35      0.189990  6 Cl px         
-    31      0.179791  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.628451D-01
-              MO Center=  3.3D-01, -1.7D+00,  1.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.550032  6 Cl px                31      0.520514  6 Cl px         
-    27     -0.249152  6 Cl px                37     -0.186870  6 Cl pz         
-    33     -0.176750  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.570661D-01
-              MO Center=  3.2D-01, -1.6D+00,  2.0D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.572691  6 Cl py                32      0.546993  6 Cl py         
-    28     -0.261032  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 2.766478D-01
-              MO Center= -6.8D-02,  1.4D+00,  1.6D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.884877  3 H  s                  8      0.829161  1 C  py         
-    15     -0.440216  2 F  s                 17      0.388209  2 F  py         
-     9     -0.370822  1 C  pz                 4      0.343251  1 C  py         
-     7     -0.325568  1 C  px                13      0.220334  2 F  py         
-     6     -0.206723  1 C  s                 18      0.173347  2 F  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.077745D-01
-              MO Center= -2.4D-01,  8.0D-01, -3.4D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.140324  1 C  s                 22     -1.270670  4 H  s          
-    24     -1.219567  5 H  s                 20     -0.646396  3 H  s          
-     8     -0.394631  1 C  py                 9     -0.318876  1 C  pz         
-     1     -0.168188  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.584093D-01
-              MO Center= -3.7D-01,  8.4D-01, -4.0D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.460702  5 H  s                 22      1.399518  4 H  s          
-     7     -1.149685  1 C  px                 9      0.660856  1 C  pz         
-     3     -0.280797  1 C  px                 5      0.162296  1 C  pz         
-     8     -0.162154  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 3.829059D-01
-              MO Center=  2.7D-01,  1.0D+00,  6.4D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.833655  3 H  s                  9     -1.199338  1 C  pz         
-     7     -0.653949  1 C  px                 6     -0.633805  1 C  s          
-    24     -0.617827  5 H  s                 22     -0.612973  4 H  s          
-     8     -0.403101  1 C  py                15      0.332914  2 F  s          
-    17     -0.290558  2 F  py                 5     -0.244923  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.424975D-01
-              MO Center=  3.1D-01, -1.6D+00,  1.7D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.741774  6 Cl s                 34     -1.598493  6 Cl s          
-    26     -0.417581  6 Cl s                  6     -0.329630  1 C  s          
-     4     -0.248462  1 C  py                32     -0.219558  6 Cl py         
-    36      0.209524  6 Cl py                 8      0.179193  1 C  py         
-    20      0.170744  3 H  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.661855D-01
-              MO Center=  2.7D-01, -1.3D+00,  1.9D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.899319  6 Cl px                35     -0.827319  6 Cl px         
-    33     -0.720460  6 Cl pz                37      0.662884  6 Cl pz         
-     7     -0.397271  1 C  px                 9      0.336154  1 C  pz         
-    27     -0.261673  6 Cl px                21      0.248051  4 H  s          
-    29      0.209628  6 Cl pz                23     -0.201608  5 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.734500D-01
-              MO Center=  2.8D-01, -1.4D+00,  1.5D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.920106  6 Cl pz                37     -0.853336  6 Cl pz         
-    31      0.736123  6 Cl px                35     -0.681656  6 Cl px         
-     9     -0.469687  1 C  pz                 7     -0.348093  1 C  px         
-    29     -0.267181  6 Cl pz                20      0.244423  3 H  s          
-    27     -0.213816  6 Cl px                19      0.202364  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 8.990309D-01
-              MO Center=  2.2D-01, -1.0D+00,  1.5D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.083211  6 Cl py                36     -0.974255  6 Cl py         
-     4     -0.448851  1 C  py                 8      0.342430  1 C  py         
-    28     -0.315894  6 Cl py                 6     -0.262890  1 C  s          
-    20      0.173696  3 H  s                 19      0.162924  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.628038D-01
-              MO Center= -1.6D-01,  9.3D-01, -1.5D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.210802  1 C  pz                 7      0.855152  1 C  px         
-     5     -0.630181  1 C  pz                 3     -0.468451  1 C  px         
-    19     -0.469312  3 H  s                 37     -0.328294  6 Cl pz         
-    23      0.323757  5 H  s                 33      0.320516  6 Cl pz         
-    21      0.229676  4 H  s                 35     -0.221832  6 Cl px         
-
- Vector   28  Occ=0.000000D+00  E= 9.690064D-01
-              MO Center= -5.2D-02,  8.6D-01,  1.3D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.030307  1 C  px                 9     -0.772789  1 C  pz         
-     3     -0.593184  1 C  px                21     -0.484765  4 H  s          
-     5      0.439003  1 C  pz                23      0.429385  5 H  s          
-    35     -0.381832  6 Cl px                31      0.369772  6 Cl px         
-    37      0.276101  6 Cl pz                33     -0.268289  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.22699743 y =   0.23095850 z =   0.42656243
-
- moments of inertia (a.u.)
- ------------------
-         898.690669109430          91.904967887812           1.126231885968
-          91.904967887812          29.408366177726         -37.683270788408
-           1.126231885968         -37.683270788408         902.791922577297
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.25   1.99  0.38  1.50  1.06  1.32
-    2 F    9     9.46   1.98  0.44  2.44  1.55  3.05
-    3 H    1     0.75   0.49  0.26
-    4 H    1     0.78   0.47  0.31
-    5 H    1     0.78   0.47  0.31
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.13
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.638413      0.000000      7.322718
-     1   0 1 0      1.833406      0.000000      9.428538
-     1   0 0 1     -0.718709      0.000000     14.040324
-
-     2   2 0 0    -20.471601      0.000000     12.788455
-     2   1 1 0      2.255934      0.000000    -42.889366
-     2   1 0 1     -0.092968      0.000000      2.802025
-     2   0 2 0    -39.676996      0.000000    431.589338
-     2   0 1 1     -0.581224      0.000000     20.527626
-     2   0 0 2    -20.428342      0.000000     15.061920
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.239412   2.220384   0.020370    0.008048  -0.019295  -0.023856
-   2 F      -0.138848   4.991908   0.882402    0.022303   0.022538   0.043453
-   3 H       0.806446   1.788611   1.677439   -0.024265   0.028932   0.001848
-   4 H       0.755114   1.750258  -1.745975    0.003126  -0.022717  -0.015667
-   5 H      -2.117708   1.345620  -0.052138   -0.008215  -0.022788  -0.006840
-   6 Cl      0.621469  -3.159143   0.358656   -0.000997   0.013330   0.001061
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
-string: finished bead   3 energy=       -595.731400
- string: running bead                     4
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.21300666    1.98528809    0.00072967     2.000
-     2    0.09792017    5.08794716    1.30758463     1.720
-     3    0.80345351    1.88928119    1.69942856     1.300
-     4    0.77159278    1.72334070   -1.78279936     1.300
-     5   -2.15487356    1.31601374   -0.05984844     1.300
-     6    0.60614466   -3.03389593    0.35033345     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   169 )     169
-    2 (     24,   387 )     387
-    3 (      8,   108 )     108
-    4 (     10,   151 )     151
-    5 (     14,   144 )     144
-    6 (     28,   489 )     489
- number of -cosmo- surface points =      103
- molecular surface =     89.476 angstrom**2
- molecular volume  =     55.105 angstrom**3
- G(cav/disp)       =      1.307 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     274.0s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     274.0s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 104 long, buffer is 103
-rtdb_seq_get: "cosmo:qrawe" is 104 long, buffer is 103
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.927D+04 #integrals = 1.746D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6829554136  6.26D-04  2.12D-04    268.9
-                 2     -595.6829551617  4.09D-06  1.98D-06    268.9
-                 3     -595.6829553737  1.94D-06  5.61D-07    269.0
-                 4     -595.6829553167  8.40D-07  2.86D-07    269.1
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6829553167
- (electrostatic) solvation energy =       595.6829553167 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.682955316723
-      One-electron energy =  -1001.943960457278
-      Two-electron energy =    318.786659346475
- Nuclear repulsion energy =     80.896975124427
-             COSMO energy =      6.577370669653
-
-        Time for solution =      0.3s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9783
-    2  -26.0182
-    3  -11.2450
+    1 -103.9778
+    2  -25.7453
+    3  -11.3589
     4  -10.3674
-    5   -7.8303
-    6   -7.8300
-    7   -7.8300
-    8   -1.4097
-    9   -0.9629
-   10   -0.9207
-   11   -0.6355
-   12   -0.6021
-   13   -0.5005
-   14   -0.4957
-   15   -0.4673
-   16   -0.3678
-   17   -0.3674
-   18   -0.3565
-   19    0.1907
-   20    0.2992
-   21    0.3515
-   22    0.3677
-   23    0.7414
-   24    0.8563
-   25    0.8613
-   26    0.9183
-   27    0.9577
-   28    0.9592
+    5   -7.8304
+    6   -7.8303
+    7   -7.8303
+    8   -1.1934
+    9   -0.9463
+   10   -0.8765
+   11   -0.4989
+   12   -0.3685
+   13   -0.3684
+   14   -0.3684
+   15   -0.3393
+   16   -0.3023
+   17   -0.3023
+   18   -0.3023
+   19   -0.1123
+   20    0.0123
+   21    0.0365
+   22    0.2919
+   23    0.7299
+   24    0.8655
+   25    0.8667
+   26    0.8667
+   27    0.9205
+   28    0.9240
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.409671D+00
-              MO Center=  4.9D-02,  2.6D+00,  6.7D-01, r^2= 4.1D-01
+ Vector    8  Occ=2.000000D+00  E=-1.193430D+00
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 3.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.799119  2 F  s                 10     -0.250119  2 F  s          
-    11      0.237654  2 F  s          
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-9.628643D-01
-              MO Center=  1.7D-01, -6.8D-01,  1.3D-01, r^2= 2.4D+00
+ Vector    9  Occ=2.000000D+00  E=-9.463071D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 8.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.446879  6 Cl s                 34      0.438762  6 Cl s          
-    26     -0.371364  6 Cl s                  6      0.338149  1 C  s          
+    34      0.565310  6 Cl s                 30      0.554589  6 Cl s          
+    26     -0.465338  6 Cl s          
 
- Vector   10  Occ=2.000000D+00  E=-9.206653D-01
-              MO Center=  5.0D-02,  1.1D-01,  8.1D-02, r^2= 2.8D+00
+ Vector   10  Occ=2.000000D+00  E=-8.765058D-01
+              MO Center= -3.8D-02,  4.6D-01, -1.0D+00, r^2= 8.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.492831  1 C  s                 34     -0.357492  6 Cl s          
-    30     -0.328214  6 Cl s                 26      0.280388  6 Cl s          
-     2      0.184183  1 C  s                  1     -0.169871  1 C  s          
+     6      0.603395  1 C  s                  2      0.247072  1 C  s          
+    21      0.224005  4 H  s                  1     -0.206381  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.354943D-01
-              MO Center= -1.8D-02,  1.3D+00,  2.3D-01, r^2= 1.5D+00
+ Vector   11  Occ=2.000000D+00  E=-4.988890D-01
+              MO Center= -3.4D-01,  4.1D-01, -5.6D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.316431  1 C  pz                 9      0.235779  1 C  pz         
-    19      0.223678  3 H  s                 17     -0.206864  2 F  py         
-    13     -0.183640  2 F  py                 3      0.179817  1 C  px         
-    20      0.153760  3 H  s          
+     6      0.497812  1 C  s                  5      0.349478  1 C  pz         
+     9      0.298114  1 C  pz                 3     -0.225040  1 C  px         
+    21     -0.217704  4 H  s                 22     -0.215790  4 H  s          
+     7     -0.189372  1 C  px         
 
- Vector   12  Occ=2.000000D+00  E=-6.020553D-01
-              MO Center= -1.9D-01,  1.1D+00, -1.0D-01, r^2= 1.5D+00
+ Vector   12  Occ=2.000000D+00  E=-3.684628D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.321752  1 C  px                 7      0.266837  1 C  px         
-    21      0.210132  4 H  s                 23     -0.210120  5 H  s          
-     5     -0.188796  1 C  pz                 9     -0.156882  1 C  pz         
-    16      0.156511  2 F  px                22      0.152190  4 H  s          
-    24     -0.152815  5 H  s          
+    36      0.486139  6 Cl py                32      0.460746  6 Cl py         
+    37     -0.313526  6 Cl pz                33     -0.297151  6 Cl pz         
+    28     -0.220487  6 Cl py         
 
- Vector   13  Occ=2.000000D+00  E=-5.004655D-01
-              MO Center=  3.9D-02,  2.4D+00,  6.1D-01, r^2= 1.1D+00
+ Vector   13  Occ=2.000000D+00  E=-3.684453D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.500172  2 F  pz                14      0.425398  2 F  pz         
-    16      0.267814  2 F  px                12      0.228091  2 F  px         
-     8     -0.155075  1 C  py         
+    35      0.416186  6 Cl px                31      0.394531  6 Cl px         
+    37     -0.367418  6 Cl pz                33     -0.348310  6 Cl pz         
+    27     -0.188792  6 Cl px                36     -0.176939  6 Cl py         
+    32     -0.167724  6 Cl py                29      0.166673  6 Cl pz         
 
- Vector   14  Occ=2.000000D+00  E=-4.956684D-01
-              MO Center=  1.1D-02,  2.5D+00,  5.7D-01, r^2= 1.0D+00
+ Vector   14  Occ=2.000000D+00  E=-3.684432D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.512200  2 F  px                12      0.435734  2 F  px         
-    18     -0.283266  2 F  pz                14     -0.240867  2 F  pz         
+    35      0.401732  6 Cl px                31      0.380835  6 Cl px         
+    37      0.325931  6 Cl pz                33      0.308974  6 Cl pz         
+    36      0.268124  6 Cl py                32      0.254186  6 Cl py         
+    27     -0.182237  6 Cl px         
 
- Vector   15  Occ=2.000000D+00  E=-4.672596D-01
-              MO Center=  6.9D-02,  1.9D+00,  5.2D-01, r^2= 2.3D+00
+ Vector   15  Occ=2.000000D+00  E=-3.392753D-01
+              MO Center= -1.1D+00,  3.3D-01, -1.1D+00, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.482232  2 F  py                13      0.400485  2 F  py         
-     8     -0.181930  1 C  py                 5      0.154282  1 C  pz         
+    24      0.488995  5 H  s                  7     -0.276511  1 C  px         
+     9     -0.235072  1 C  pz                20     -0.207062  3 H  s          
+     3     -0.192295  1 C  px                23      0.189128  5 H  s          
+     8     -0.180176  1 C  py                 5     -0.160565  1 C  pz         
 
- Vector   16  Occ=2.000000D+00  E=-3.678007D-01
-              MO Center=  3.2D-01, -1.6D+00,  1.9D-01, r^2= 1.3D+00
+ Vector   16  Occ=2.000000D+00  E=-3.023222D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.514641  6 Cl pz                33      0.490135  6 Cl pz         
-    35      0.265457  6 Cl px                31      0.252631  6 Cl px         
-    29     -0.234294  6 Cl pz         
+    17      0.514280  2 F  py                13      0.397081  2 F  py         
+    18      0.369552  2 F  pz                14      0.285335  2 F  pz         
+    16      0.156282  2 F  px         
 
- Vector   17  Occ=2.000000D+00  E=-3.674492D-01
-              MO Center=  3.2D-01, -1.6D+00,  1.8D-01, r^2= 1.3D+00
+ Vector   17  Occ=2.000000D+00  E=-3.023139D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.515011  6 Cl px                31      0.490874  6 Cl px         
-    37     -0.261618  6 Cl pz                33     -0.249389  6 Cl pz         
-    27     -0.234579  6 Cl px         
+    18      0.494308  2 F  pz                14      0.381666  2 F  pz         
+    16     -0.343931  2 F  px                12     -0.265556  2 F  px         
+    17     -0.250685  2 F  py                13     -0.193560  2 F  py         
 
- Vector   18  Occ=2.000000D+00  E=-3.565281D-01
-              MO Center=  3.0D-01, -1.2D+00,  2.4D-01, r^2= 2.8D+00
+ Vector   18  Occ=2.000000D+00  E=-3.023138D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.561875  6 Cl py                32      0.527590  6 Cl py         
-    28     -0.252198  6 Cl py                17     -0.187882  2 F  py         
+    16      0.531751  2 F  px                12      0.410577  2 F  px         
+    17     -0.313285  2 F  py                13     -0.241895  2 F  py         
+    18      0.211102  2 F  pz                14      0.162997  2 F  pz         
 
- Vector   19  Occ=0.000000D+00  E= 1.907389D-01
-              MO Center= -1.0D-01,  1.3D+00,  9.5D-02, r^2= 1.8D+00
+ Vector   19  Occ=0.000000D+00  E=-1.122849D-01
+              MO Center= -1.7D-01,  1.8D+00,  1.6D-01, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.695552  1 C  py                 4      0.414099  1 C  py         
-    17      0.355012  2 F  py                15     -0.291820  2 F  s          
-    13      0.226628  2 F  py                20      0.218839  3 H  s          
-    18      0.199481  2 F  pz                 7     -0.159869  1 C  px         
-     6      0.157218  1 C  s                 36      0.154195  6 Cl py         
+    20      0.644888  3 H  s                 24      0.349013  5 H  s          
+    19      0.295827  3 H  s                  6     -0.173264  1 C  s          
 
- Vector   20  Occ=0.000000D+00  E= 2.992399D-01
-              MO Center= -2.3D-01,  8.0D-01, -2.5D-01, r^2= 3.1D+00
+ Vector   20  Occ=0.000000D+00  E= 1.225042D-02
+              MO Center= -8.4D-01,  4.2D-01, -9.7D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.152440  1 C  s                 24     -1.203845  5 H  s          
-    22     -1.195504  4 H  s                 20     -0.783661  3 H  s          
-     8     -0.358755  1 C  py                 9     -0.216894  1 C  pz         
-     1     -0.161475  1 C  s          
+    24      0.527736  5 H  s                  7      0.383055  1 C  px         
+     9      0.296198  1 C  pz                20     -0.281585  3 H  s          
+     8      0.272187  1 C  py                 3      0.267438  1 C  px         
+     5      0.205158  1 C  pz                 4      0.188263  1 C  py         
+    23      0.171955  5 H  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.514769D-01
-              MO Center= -3.5D-01,  8.1D-01, -4.6D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.652590D-02
+              MO Center= -2.8D-01,  4.3D-01, -6.3D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.478603  4 H  s                 24     -1.469474  5 H  s          
-     7     -1.180384  1 C  px                 9      0.697194  1 C  pz         
-     3     -0.270570  1 C  px                 5      0.159906  1 C  pz         
-     8     -0.159106  1 C  py         
+     8      0.605932  1 C  py                 4      0.365374  1 C  py         
+     7     -0.334071  1 C  px                 3     -0.205172  1 C  px         
 
- Vector   22  Occ=0.000000D+00  E= 3.677326D-01
-              MO Center=  3.0D-01,  9.6D-01,  6.9D-01, r^2= 2.5D+00
+ Vector   22  Occ=0.000000D+00  E= 2.919394D-01
+              MO Center=  3.3D-01,  5.6D-01, -1.5D+00, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.037459  3 H  s                  9     -1.314836  1 C  pz         
-     7     -0.746670  1 C  px                22     -0.711801  4 H  s          
-    24     -0.714429  5 H  s                  6     -0.479442  1 C  s          
-     5     -0.238751  1 C  pz                 8     -0.214144  1 C  py         
+    22      1.862352  4 H  s                  6     -1.183780  1 C  s          
+     9      0.837445  1 C  pz                 7     -0.572515  1 C  px         
+     5      0.240336  1 C  pz                 3     -0.170583  1 C  px         
+     8     -0.168150  1 C  py         
 
- Vector   23  Occ=0.000000D+00  E= 7.413830D-01
-              MO Center=  3.3D-01, -1.7D+00,  1.8D-01, r^2= 2.3D+00
+ Vector   23  Occ=0.000000D+00  E= 7.299234D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.749278  6 Cl s                 34     -1.601714  6 Cl s          
-    26     -0.419757  6 Cl s                  6     -0.269649  1 C  s          
-    32     -0.257620  6 Cl py                36      0.249550  6 Cl py         
-     4     -0.201421  1 C  py         
+    30      1.861586  6 Cl s                 34     -1.716889  6 Cl s          
+    26     -0.444411  6 Cl s          
 
- Vector   24  Occ=0.000000D+00  E= 8.563285D-01
-              MO Center=  2.4D-01, -1.1D+00,  1.8D-01, r^2= 3.0D+00
+ Vector   24  Occ=0.000000D+00  E= 8.655090D-01
+              MO Center=  1.4D+00, -3.5D+00,  1.8D+00, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.846856  6 Cl px                35     -0.769580  6 Cl px         
-    33     -0.710717  6 Cl pz                37      0.646284  6 Cl pz         
-     7     -0.476748  1 C  px                 9      0.423705  1 C  pz         
-    21      0.283819  4 H  s                 27     -0.247036  6 Cl px         
-    23     -0.226881  5 H  s                  3      0.207597  1 C  px         
+    32      0.992451  6 Cl py                36     -0.921465  6 Cl py         
+    33     -0.594405  6 Cl pz                37      0.551888  6 Cl pz         
+    31     -0.440490  6 Cl px                35      0.408985  6 Cl px         
+    28     -0.288069  6 Cl py                29      0.172532  6 Cl pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.612649D-01
-              MO Center=  2.2D-01, -1.1D+00,  9.0D-02, r^2= 2.9D+00
+ Vector   25  Occ=0.000000D+00  E= 8.666607D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.867464  6 Cl pz                37     -0.793863  6 Cl pz         
-    31      0.706868  6 Cl px                35     -0.647084  6 Cl px         
-     9     -0.579665  1 C  pz                 7     -0.450615  1 C  px         
-    20      0.271714  3 H  s                 19      0.258336  3 H  s          
-    29     -0.252638  6 Cl pz                27     -0.205859  6 Cl px         
+    31      0.909844  6 Cl px                33     -0.848696  6 Cl pz         
+    35     -0.845243  6 Cl px                37      0.788435  6 Cl pz         
+    27     -0.264044  6 Cl px                29      0.246299  6 Cl pz         
 
- Vector   26  Occ=0.000000D+00  E= 9.182551D-01
-              MO Center=  2.5D-01, -1.1D+00,  1.5D-01, r^2= 2.5D+00
+ Vector   26  Occ=0.000000D+00  E= 8.666753D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.138288  6 Cl py                36     -1.063294  6 Cl py         
-    28     -0.328901  6 Cl py                 4     -0.264100  1 C  py         
-     6     -0.214171  1 C  s                 21      0.202464  4 H  s          
-    19      0.200323  3 H  s                 23      0.200092  5 H  s          
-    30      0.188216  6 Cl s                 31     -0.187433  6 Cl px         
+    32      0.739164  6 Cl py                31      0.730325  6 Cl px         
+    33      0.692408  6 Cl pz                36     -0.686685  6 Cl py         
+    35     -0.678475  6 Cl px                37     -0.643251  6 Cl pz         
+    28     -0.214511  6 Cl py                27     -0.211946  6 Cl px         
+    29     -0.200942  6 Cl pz         
 
- Vector   27  Occ=0.000000D+00  E= 9.576611D-01
-              MO Center=  5.9D-02,  6.2D-01, -5.0D-02, r^2= 3.2D+00
+ Vector   27  Occ=0.000000D+00  E= 9.204666D-01
+              MO Center= -3.9D-01,  3.9D-01, -4.1D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.320685  1 C  px                 3     -0.729969  1 C  px         
-    35     -0.549038  6 Cl px                31      0.526863  6 Cl px         
-    23      0.510102  5 H  s                  9      0.318224  1 C  pz         
-    19     -0.264318  3 H  s                 24      0.167645  5 H  s          
-    36     -0.156315  6 Cl py         
+     9      1.087090  1 C  pz                 7     -0.755133  1 C  px         
+     5     -0.725983  1 C  pz                 3      0.509221  1 C  px         
+    21      0.507984  4 H  s                  6     -0.305567  1 C  s          
+    22      0.267478  4 H  s                 19     -0.184143  3 H  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.592139D-01
-              MO Center= -1.9D-01,  5.8D-01,  3.2D-02, r^2= 3.1D+00
+ Vector   28  Occ=0.000000D+00  E= 9.239815D-01
+              MO Center= -7.5D-02,  1.0D+00, -2.6D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.377842  1 C  pz                 5     -0.725574  1 C  pz         
-    37     -0.552724  6 Cl pz                33      0.528943  6 Cl pz         
-    21      0.492727  4 H  s                 19     -0.307643  3 H  s          
-     4      0.183817  1 C  py                22      0.178059  4 H  s          
-    20     -0.172060  3 H  s                  7     -0.151425  1 C  px         
+     4      0.870595  1 C  py                 8     -0.744839  1 C  py         
+    19      0.636312  3 H  s                 20     -0.429533  3 H  s          
+     7     -0.258113  1 C  px                21      0.215431  4 H  s          
+     3      0.179757  1 C  px         
 
 
  center of mass
  --------------
- x =   0.28867741 y =   0.28064153 z =   0.53568346
+ x =   1.96791911 y =   0.21048483 z =   3.22419769
 
  moments of inertia (a.u.)
  ------------------
-         886.980827782368          65.493679613275           0.692593049717
-          65.493679613275          36.850728749377         -78.933032682974
-           0.692593049717         -78.933032682974         877.641455598957
+        5133.748411916259          31.429037744962        -234.597230670674
+          31.429037744962         669.753001130523        -661.170843907483
+        -234.597230670674        -661.170843907483        4747.071789420248
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.32   1.99  0.41  1.44  1.10  1.39
-    2 F    9     9.52   1.98  0.44  2.43  1.56  3.11
-    3 H    1     0.71   0.49  0.22
-    4 H    1     0.75   0.47  0.27
-    5 H    1     0.75   0.47  0.27
-    6 Cl  17    17.95   2.00  1.96  5.91  1.05  2.94  0.99  3.11
+    1 C    6     6.10   1.99  0.48  0.97  1.41  1.24
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.23   0.06  0.17
+    4 H    1     0.72   0.47  0.25
+    5 H    1     0.95   0.21  0.74
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -125055,19 +86567,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.735529      0.000000      9.327873
-     1   0 1 0      1.151346      0.000000     11.055658
-     1   0 0 1     -1.037654      0.000000     17.585089
+     1   1 0 0     -4.749882      0.000000     63.880327
+     1   0 1 0     -1.939392      0.000000      6.980748
+     1   0 0 1     -9.945927      0.000000    103.673430
 
-     2   2 0 0    -20.143109      0.000000     12.488892
-     2   1 1 0      1.619969      0.000000    -29.304197
-     2   1 0 1     -0.204125      0.000000      4.880197
-     2   0 2 0    -41.849791      0.000000    421.381165
-     2   0 1 1     -2.273994      0.000000     41.875673
-     2   0 0 2    -20.660759      0.000000     23.544484
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -34.554795      0.000000    205.811041
+     2   1 1 0    -12.800870      0.000000     -6.699528
+     2   1 0 1    -24.682779      0.000000    330.383102
+     2   0 2 0   -205.726314      0.000000   2215.550486
+     2   0 1 1    -52.643782      0.000000    327.666247
+     2   0 0 2    -69.865945      0.000000    609.143983
 
                               NWChem Gradients Module
                               -----------------------
@@ -125084,41 +86593,85 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.213007   1.985288   0.000730   -0.010080  -0.048251  -0.029894
-   2 F       0.097920   5.087947   1.307585    0.023373   0.030694   0.048069
-   3 H       0.803454   1.889281   1.699429   -0.005686   0.040511  -0.000271
-   4 H       0.771593   1.723341  -1.782799    0.001577  -0.018310  -0.012275
-   5 H      -2.154874   1.316014  -0.059848   -0.008189  -0.019357  -0.007343
-   6 Cl      0.606145  -3.033896   0.350333   -0.000996   0.014712   0.001713
+   1 C      -0.516444   0.738775  -1.226121    0.040678  -0.012802   0.042811
+   2 F       2.670970  12.500458   6.439817    0.000025   0.000066   0.000062
+   3 H       0.624276   4.691839   1.462184    0.003862   0.018571   0.008835
+   4 H       0.659547   1.073299  -2.951927    0.004368   0.005887  -0.012737
+   5 H      -4.041821  -0.376165  -3.884750   -0.048953  -0.011612  -0.039056
+   6 Cl      2.688133  -6.785000   3.438017    0.000021  -0.000109   0.000086
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
-string: finished bead   4 energy=       -595.682955
- string: running bead                     5
+ string: finished bead   9 energy=       -595.088332
+ string: sum0,sum0_old=  0.51358498695198518        8248.2329421310606                         1 T  0.10000000000000001                         1
+ string: gmax,grms,xrms,xmax=  0.33058662996961530        5.3415820947646485E-002  0.15988032232638852        1.7466201552085909     
+@zts     9   0.159880   1.746620   -595.6511572   -595.3632394   -595.6498342   -595.0883319   -595.4158134    273.7
+ string: Path Energy #                    9
+ string:                     1  -595.65115723478709     
+ string:                     2  -595.36952650001990     
+ string:                     3  -595.56655285593672     
+ string:                     4  -595.55866172611695     
+ string:                     5  -595.51480130984146     
+ string:                     6  -595.36323941300202     
+ string:                     7  -595.24156257851359     
+ string:                     8  -595.15446621205729     
+ string:                     9  -595.08833186061167     
+ string:                    10  -595.64983419772432     
+ string: iteration #                   10
+ string: Fixed Point step
+ string: <g|s>=   7.8179402292067074E-002
+ string: <s|s>=   7.5923853356450435     
+ string: running bead                     2
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.49862968    1.05136147   -0.71072379     2.000
+     2    0.00457810    4.28713919    1.60205551     1.720
+     3    0.18834423    2.04470428    0.45477311     1.300
+     4    0.54376135    0.95863494   -2.27195830     1.300
+     5   -2.13313304    0.75906071   -0.18676823     1.300
+     6    0.57721643   -1.29548048    0.68585306     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     17,     0 )       0
+    2 (     24,     0 )       0
+    3 (      3,     0 )       0
+    4 (     13,     0 )       0
+    5 (     11,     0 )       0
+    6 (     24,     0 )       0
+ number of -cosmo- surface points =       92
+ molecular surface =     88.498 angstrom**2
+ molecular volume  =     55.009 angstrom**3
+ G(cav/disp)       =      1.302 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -125127,31 +86680,6 @@ string: finished bead   4 energy=       -595.682955
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.18445509    1.70909128   -0.01908263     2.000
-     2    0.31157744    5.17788450    1.69470967     1.720
-     3    0.78366332    2.04288230    1.69956492     1.300
-     4    0.78311128    1.70954801   -1.80045145     1.300
-     5   -2.17226557    1.30126288   -0.06004226     1.300
-     6    0.58754490   -2.90857194    0.33940338     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   155 )     155
-    2 (     24,   414 )     414
-    3 (      8,    93 )      93
-    4 (     12,   158 )     158
-    5 (     14,   144 )     144
-    6 (     28,   482 )     482
- number of -cosmo- surface points =      105
- molecular surface =     89.102 angstrom**2
- molecular volume  =     54.761 angstrom**3
- G(cav/disp)       =      1.306 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -125187,7 +86715,7 @@ string: finished bead   4 energy=       -595.682955
 
 
 
- Forming initial guess at     274.8s
+ Forming initial guess at     273.8s
 
 
  Loading old vectors from job with title :
@@ -125195,7 +86723,7 @@ string: finished bead   4 energy=       -595.682955
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     274.8s
+ Starting SCF solution at     273.8s
 
 
 
@@ -125209,287 +86737,288 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.901D+04 #integrals = 1.758D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6455931809  8.69D-04  2.13D-04    269.7
-                 2     -595.6455927930  3.79D-05  2.67D-05    269.8
-                 3     -595.6455930072  2.17D-06  1.58D-06    269.8
-                 4     -595.6455928323  1.63D-06  7.33D-07    269.9
-                 5     -595.6455930235  1.88D-06  1.49D-06    270.0
-                 6     -595.6455928742  8.93D-07  4.50D-07    270.0
+                 1     -595.3954559976  9.18D-02  2.44D-02    273.9
+                 2     -595.3958226185  4.94D-03  2.11D-03    273.9
+                 3     -595.3958256821  3.83D-04  2.09D-04    274.1
+                 4     -595.3958257126  5.94D-05  3.24D-05    274.3
+                 5     -595.3958257132  9.23D-06  4.99D-06    274.5
+                 6     -595.3958257165  1.43D-06  7.63D-07    274.6
+                 7     -595.3958257177  2.29D-07  1.21D-07    274.7
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6455928742
- (electrostatic) solvation energy =       595.6455928742 (******** kcal/mol)
+                 sol phase energy =      -595.3958257177
+ (electrostatic) solvation energy =       595.3958257177 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.645592874241
-      One-electron energy =  -1001.252193124852
-      Two-electron energy =    318.620266150549
- Nuclear repulsion energy =     80.486888873103
-             COSMO energy =      6.499445226959
+         Total SCF energy =   -595.395825717671
+      One-electron energy =  -1056.639519373119
+      Two-electron energy =    346.122541812684
+ Nuclear repulsion energy =    108.112742964427
+             COSMO energy =      7.008408878336
 
-        Time for solution =      0.5s
+        Time for solution =      0.9s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9990
-    2  -25.9211
-    3  -11.2554
-    4  -10.3882
-    5   -7.8513
-    6   -7.8504
-    7   -7.8504
-    8   -1.3286
-    9   -0.9865
-   10   -0.9245
-   11   -0.6326
-   12   -0.6161
-   13   -0.4325
-   14   -0.4309
-   15   -0.4222
-   16   -0.3824
-   17   -0.3821
-   18   -0.3515
-   19    0.1384
-   20    0.2950
-   21    0.3482
-   22    0.3798
-   23    0.7400
-   24    0.8382
-   25    0.8397
-   26    0.9232
-   27    0.9523
-   28    0.9618
+    1 -104.0508
+    2  -25.8171
+    3  -11.0790
+    4  -10.4575
+    5   -7.9223
+    6   -7.9161
+    7   -7.9159
+    8   -1.2783
+    9   -1.2152
+   10   -0.8672
+   11   -0.6892
+   12   -0.6487
+   13   -0.5112
+   14   -0.4169
+   15   -0.4084
+   16   -0.3608
+   17   -0.3583
+   18   -0.2843
+   19    0.3136
+   20    0.3464
+   21    0.3897
+   22    0.5281
+   23    0.7720
+   24    0.8181
+   25    0.8340
+   26    0.8446
+   27    0.9273
+   28    1.0668
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.328611D+00
-              MO Center=  1.6D-01,  2.7D+00,  8.8D-01, r^2= 4.1D-01
+ Vector    8  Occ=2.000000D+00  E=-1.278349D+00
+              MO Center=  4.0D-03,  1.9D+00,  6.9D-01, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.812622  2 F  s                 10     -0.251427  2 F  s          
-    11      0.233996  2 F  s          
+    15      0.730918  2 F  s                 10     -0.226370  2 F  s          
+    11      0.206493  2 F  s                  6      0.165435  1 C  s          
 
- Vector    9  Occ=2.000000D+00  E=-9.864905D-01
-              MO Center=  1.7D-01, -7.1D-01,  1.1D-01, r^2= 2.1D+00
+ Vector    9  Occ=2.000000D+00  E=-1.215229D+00
+              MO Center=  4.6D-02,  2.3D-01,  1.9D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.458213  6 Cl s                 34      0.432264  6 Cl s          
-    26     -0.376603  6 Cl s                  6      0.336148  1 C  s          
+     6      0.439395  1 C  s                 30      0.414019  6 Cl s          
+    15     -0.329199  2 F  s                 26     -0.328867  6 Cl s          
+    34      0.226919  6 Cl s          
 
- Vector   10  Occ=2.000000D+00  E=-9.245196D-01
-              MO Center=  3.2D-02,  1.0D-01,  4.3D-02, r^2= 2.6D+00
+ Vector   10  Occ=2.000000D+00  E=-8.672335D-01
+              MO Center=  1.4D-02,  1.1D-03,  7.0D-02, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.505838  1 C  s                 34     -0.357618  6 Cl s          
-    30     -0.321009  6 Cl s                 26      0.274911  6 Cl s          
-     2      0.195168  1 C  s                  1     -0.175385  1 C  s          
+     6      0.559296  1 C  s                 34     -0.512421  6 Cl s          
+    30     -0.390011  6 Cl s                 26      0.313993  6 Cl s          
+     1     -0.161222  1 C  s                  2      0.151828  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.325963D-01
-              MO Center=  2.2D-02,  1.1D+00,  2.3D-01, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-6.892276D-01
+              MO Center= -2.0D-01,  3.6D-01, -3.8D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.344738  1 C  pz                 9      0.261521  1 C  pz         
-    19      0.246005  3 H  s                  3      0.191944  1 C  px         
+     3      0.308290  1 C  px                 7      0.254413  1 C  px         
+    23     -0.209824  5 H  s                 21      0.203970  4 H  s          
+     5     -0.199125  1 C  pz                31      0.175119  6 Cl px         
+     9     -0.168304  1 C  pz         
 
- Vector   12  Occ=2.000000D+00  E=-6.161293D-01
-              MO Center= -2.1D-01,  8.6D-01, -2.1D-01, r^2= 1.2D+00
+ Vector   12  Occ=2.000000D+00  E=-6.486898D-01
+              MO Center= -1.0D-01,  5.4D-01, -9.3D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.349340  1 C  px                 7      0.259789  1 C  px         
-    23     -0.230801  5 H  s                 21      0.228968  4 H  s          
-     5     -0.202109  1 C  pz                24     -0.165386  5 H  s          
-    22      0.163436  4 H  s                  9     -0.150363  1 C  pz         
+     5      0.247407  1 C  pz                19      0.213323  3 H  s          
+     4      0.205792  1 C  py                 9      0.198644  1 C  pz         
+    33      0.185949  6 Cl pz                 8      0.163920  1 C  py         
+    15     -0.154830  2 F  s          
 
- Vector   13  Occ=2.000000D+00  E=-4.324944D-01
-              MO Center=  1.7D-01,  1.3D+00,  5.8D-01, r^2= 4.3D+00
+ Vector   13  Occ=2.000000D+00  E=-5.111887D-01
+              MO Center=  6.7D-02, -6.7D-02,  9.5D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.374753  2 F  pz                14      0.310307  2 F  pz         
-    32      0.283149  6 Cl py                36      0.250947  6 Cl py         
-    16      0.228099  2 F  px                 8     -0.224076  1 C  py         
-    12      0.188863  2 F  px                17      0.159092  2 F  py         
+    32      0.412858  6 Cl py                34     -0.260008  6 Cl s          
+    36      0.234152  6 Cl py                 4     -0.231266  1 C  py         
+    33     -0.211782  6 Cl pz                 8     -0.191930  1 C  py         
+    28     -0.191056  6 Cl py                 9      0.154372  1 C  pz         
+    31     -0.154498  6 Cl px         
 
- Vector   14  Occ=2.000000D+00  E=-4.308893D-01
-              MO Center=  1.6D-01,  2.7D+00,  8.8D-01, r^2= 5.7D-01
+ Vector   14  Occ=2.000000D+00  E=-4.168500D-01
+              MO Center=  2.1D-01,  3.7D-02,  3.9D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.526942  2 F  px                12      0.434229  2 F  px         
-    18     -0.333668  2 F  pz                14     -0.275036  2 F  pz         
+    33      0.433231  6 Cl pz                37      0.401270  6 Cl pz         
+    36      0.253252  6 Cl py                32      0.251242  6 Cl py         
+    17      0.208226  2 F  py                29     -0.199208  6 Cl pz         
+    13      0.175496  2 F  py                18      0.173961  2 F  pz         
 
- Vector   15  Occ=2.000000D+00  E=-4.222384D-01
-              MO Center=  1.7D-01,  1.9D+00,  7.2D-01, r^2= 3.1D+00
+ Vector   15  Occ=2.000000D+00  E=-4.083887D-01
+              MO Center=  2.1D-01, -4.7D-01,  2.7D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.404598  2 F  py                13      0.334390  2 F  py         
-    18     -0.295447  2 F  pz                14     -0.244387  2 F  pz         
-    16     -0.237286  2 F  px                36      0.201218  6 Cl py         
-    32      0.200109  6 Cl py                12     -0.196225  2 F  px         
+    31      0.512958  6 Cl px                35      0.495454  6 Cl px         
+    27     -0.235944  6 Cl px                33     -0.234017  6 Cl pz         
+    37     -0.229090  6 Cl pz                 3     -0.151877  1 C  px         
 
- Vector   16  Occ=2.000000D+00  E=-3.823503D-01
-              MO Center=  3.1D-01, -1.5D+00,  1.9D-01, r^2= 1.5D+00
+ Vector   16  Occ=2.000000D+00  E=-3.607777D-01
+              MO Center=  2.6D-03,  2.2D+00,  8.3D-01, r^2= 5.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.534432  6 Cl pz                33      0.522539  6 Cl pz         
-    29     -0.248326  6 Cl pz                35      0.198793  6 Cl px         
-    31      0.193781  6 Cl px         
+    18      0.430661  2 F  pz                16     -0.357910  2 F  px         
+    14      0.339898  2 F  pz                17     -0.307113  2 F  py         
+    12     -0.283149  2 F  px                13     -0.243295  2 F  py         
 
- Vector   17  Occ=2.000000D+00  E=-3.820606D-01
-              MO Center=  3.1D-01, -1.5D+00,  1.8D-01, r^2= 1.3D+00
+ Vector   17  Occ=2.000000D+00  E=-3.582675D-01
+              MO Center=  6.7D-03,  2.2D+00,  8.2D-01, r^2= 6.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.534779  6 Cl px                31      0.523614  6 Cl px         
-    27     -0.248740  6 Cl px                37     -0.197298  6 Cl pz         
-    33     -0.193337  6 Cl pz         
+    16      0.516189  2 F  px                12      0.411540  2 F  px         
+    20      0.326018  3 H  s                 18      0.293591  2 F  pz         
+    14      0.227080  2 F  pz                 6     -0.214456  1 C  s          
+    17     -0.190238  2 F  py                13     -0.163509  2 F  py         
 
- Vector   18  Occ=2.000000D+00  E=-3.515227D-01
-              MO Center=  2.5D-01,  3.3D-01,  4.9D-01, r^2= 5.4D+00
+ Vector   18  Occ=2.000000D+00  E=-2.842928D-01
+              MO Center=  7.9D-03,  1.4D+00,  5.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.458123  6 Cl py                32      0.412444  6 Cl py         
-    17     -0.382761  2 F  py                13     -0.305264  2 F  py         
-    28     -0.197585  6 Cl py                18     -0.167517  2 F  pz         
+    17      0.430902  2 F  py                 6      0.368435  1 C  s          
+    13      0.338675  2 F  py                18      0.312630  2 F  pz         
+    36     -0.255258  6 Cl py                14      0.245236  2 F  pz         
+     9      0.226817  1 C  pz                 4      0.223159  1 C  py         
+    32     -0.220156  6 Cl py                 8      0.208669  1 C  py         
 
- Vector   19  Occ=0.000000D+00  E= 1.383506D-01
-              MO Center= -5.4D-02,  9.4D-01,  7.9D-02, r^2= 2.1D+00
+ Vector   19  Occ=0.000000D+00  E= 3.136373D-01
+              MO Center= -9.3D-02, -2.6D-02, -1.7D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.713367  1 C  py                 4      0.440731  1 C  py         
-    36      0.278599  6 Cl py                17      0.236732  2 F  py         
-    32      0.181952  6 Cl py                18      0.169365  2 F  pz         
-    15     -0.162201  2 F  s                 13      0.158070  2 F  py         
+     6      2.790635  1 C  s                 34     -1.284851  6 Cl s          
+    24     -0.983320  5 H  s                 36     -0.981359  6 Cl py         
+     8     -0.964076  1 C  py                22     -0.865268  4 H  s          
+    37      0.675348  6 Cl pz                35      0.478834  6 Cl px         
+     9      0.253758  1 C  pz                 4     -0.211741  1 C  py         
 
- Vector   20  Occ=0.000000D+00  E= 2.949823D-01
-              MO Center= -2.9D-01,  8.0D-01, -3.4D-01, r^2= 3.1D+00
+ Vector   20  Occ=0.000000D+00  E= 3.463531D-01
+              MO Center= -7.9D-02,  3.6D-01, -5.9D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.132495  1 C  s                 24     -1.265525  5 H  s          
-    22     -1.248302  4 H  s                 20     -0.587608  3 H  s          
-     9     -0.332288  1 C  pz                 7     -0.189468  1 C  px         
-     1     -0.160255  1 C  s          
+    22      1.379603  4 H  s                  9      1.021152  1 C  pz         
+    24      0.775518  5 H  s                 34     -0.776038  6 Cl s          
+    36     -0.742852  6 Cl py                 6     -0.668698  1 C  s          
+     8     -0.631343  1 C  py                 7      0.396237  1 C  px         
+    37      0.351285  6 Cl pz                35      0.334744  6 Cl px         
 
- Vector   21  Occ=0.000000D+00  E= 3.481872D-01
-              MO Center= -3.5D-01,  8.0D-01, -5.0D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.897479D-01
+              MO Center= -6.9D-01,  3.3D-01, -5.7D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.543054  4 H  s                 24     -1.515633  5 H  s          
-     7     -1.222641  1 C  px                 9      0.734813  1 C  pz         
-     3     -0.263030  1 C  px                 8     -0.166402  1 C  py         
-     5      0.157601  1 C  pz         
+    24      2.411604  5 H  s                 22     -1.821516  4 H  s          
+     7      1.696681  1 C  px                 9     -1.140530  1 C  pz         
+     6     -0.498645  1 C  s                 20      0.231732  3 H  s          
+     3      0.214018  1 C  px                37      0.186326  6 Cl pz         
 
- Vector   22  Occ=0.000000D+00  E= 3.798072D-01
-              MO Center=  3.6D-01,  1.0D+00,  8.0D-01, r^2= 2.3D+00
+ Vector   22  Occ=0.000000D+00  E= 5.280673D-01
+              MO Center=  1.3D-01,  6.7D-01,  1.8D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.129683  3 H  s                  9     -1.291272  1 C  pz         
-     7     -0.736806  1 C  px                24     -0.643449  5 H  s          
-    22     -0.625606  4 H  s                  6     -0.596310  1 C  s          
-     8     -0.245204  1 C  py                 5     -0.221427  1 C  pz         
+    20      3.134109  3 H  s                  6     -1.933280  1 C  s          
+     9     -1.221094  1 C  pz                 8     -1.087877  1 C  py         
+     7     -0.890516  1 C  px                30     -0.585789  6 Cl s          
+    34      0.561888  6 Cl s                 15     -0.555382  2 F  s          
+    24     -0.526583  5 H  s                 17      0.313587  2 F  py         
 
- Vector   23  Occ=0.000000D+00  E= 7.400428D-01
-              MO Center=  3.5D-01, -1.8D+00,  2.0D-01, r^2= 2.1D+00
+ Vector   23  Occ=0.000000D+00  E= 7.719950D-01
+              MO Center=  3.9D-01, -9.4D-01,  4.3D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.743427  6 Cl s                 34     -1.612114  6 Cl s          
-    26     -0.414236  6 Cl s                 32     -0.335036  6 Cl py         
-    36      0.301459  6 Cl py                 6     -0.211241  1 C  s          
-     4     -0.158095  1 C  py         
+    34      1.042095  6 Cl s                 30     -0.939457  6 Cl s          
+    32      0.856837  6 Cl py                36     -0.746366  6 Cl py         
+     8      0.458311  1 C  py                 6      0.372663  1 C  s          
+    33     -0.357055  6 Cl pz                31     -0.323593  6 Cl px         
+    20     -0.313605  3 H  s                 37      0.286699  6 Cl pz         
 
- Vector   24  Occ=0.000000D+00  E= 8.381611D-01
-              MO Center=  1.6D-01, -9.8D-01,  1.4D-01, r^2= 2.8D+00
+ Vector   24  Occ=0.000000D+00  E= 8.181180D-01
+              MO Center=  1.5D-01, -7.3D-01,  7.4D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.079101  6 Cl pz                37     -0.966361  6 Cl pz         
-     9     -0.709859  1 C  pz                29     -0.315381  6 Cl pz         
-     5      0.312657  1 C  pz                21     -0.285027  4 H  s          
-    19      0.227916  3 H  s                 22     -0.184097  4 H  s          
-    20      0.156755  3 H  s          
+    37      1.072446  6 Cl pz                33     -0.926916  6 Cl pz         
+    34     -0.900088  6 Cl s                 35      0.634802  6 Cl px         
+    30      0.628605  6 Cl s                 31     -0.534783  6 Cl px         
+    32     -0.389631  6 Cl py                20      0.315281  3 H  s          
+    24      0.315290  5 H  s                 22      0.259734  4 H  s          
 
- Vector   25  Occ=0.000000D+00  E= 8.397352D-01
-              MO Center=  2.7D-01, -9.6D-01,  1.2D-01, r^2= 2.9D+00
+ Vector   25  Occ=0.000000D+00  E= 8.339657D-01
+              MO Center=  3.5D-01, -6.9D-01,  3.4D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.063181  6 Cl px                35     -0.953580  6 Cl px         
-     7     -0.680179  1 C  px                27     -0.310602  6 Cl px         
-     3      0.306258  1 C  px                23     -0.302020  5 H  s          
-    24     -0.196044  5 H  s                 32      0.194382  6 Cl py         
-    36     -0.175374  6 Cl py                19      0.171007  3 H  s          
+    35     -1.104052  6 Cl px                31      1.026912  6 Cl px         
+    37      0.706177  6 Cl pz                33     -0.629086  6 Cl pz         
+    24     -0.344376  5 H  s                 22      0.319763  4 H  s          
+    27     -0.290556  6 Cl px                29      0.176595  6 Cl pz         
+     9     -0.171417  1 C  pz                36     -0.153511  6 Cl py         
 
- Vector   26  Occ=0.000000D+00  E= 9.232295D-01
-              MO Center=  1.7D-01, -9.2D-01,  7.3D-02, r^2= 3.0D+00
+ Vector   26  Occ=0.000000D+00  E= 8.445642D-01
+              MO Center= -3.6D-01,  1.9D-01, -3.7D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36     -1.173605  6 Cl py                32      1.120650  6 Cl py         
-    34     -0.478154  6 Cl s                 30      0.435456  6 Cl s          
-     8     -0.319489  1 C  py                21      0.316770  4 H  s          
-    28     -0.317522  6 Cl py                23      0.305122  5 H  s          
-     9      0.290090  1 C  pz                 7      0.186976  1 C  px         
+    34      1.641552  6 Cl s                 30     -1.195052  6 Cl s          
+    20     -0.779537  3 H  s                  8      0.720765  1 C  py         
+    36      0.662136  6 Cl py                 7      0.619287  1 C  px         
+     9      0.536188  1 C  pz                24     -0.478794  5 H  s          
+    22     -0.468960  4 H  s                 23      0.414826  5 H  s          
 
- Vector   27  Occ=0.000000D+00  E= 9.522625D-01
-              MO Center=  9.4D-02,  3.7D-01,  1.5D-01, r^2= 3.3D+00
+ Vector   27  Occ=0.000000D+00  E= 9.272527D-01
+              MO Center=  3.3D-01,  5.4D-01,  2.1D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.227732  1 C  px                 3     -0.640215  1 C  px         
-    35     -0.610323  6 Cl px                 9     -0.554607  1 C  pz         
-    31      0.555053  6 Cl px                23      0.440332  5 H  s          
-    21     -0.388371  4 H  s                  5      0.287808  1 C  pz         
-    37      0.286589  6 Cl pz                33     -0.261274  6 Cl pz         
+    20      1.912115  3 H  s                 34     -1.472316  6 Cl s          
+    36     -1.152993  6 Cl py                30      0.960891  6 Cl s          
+     7      0.745770  1 C  px                32      0.496213  6 Cl py         
+     6     -0.493509  1 C  s                 15     -0.469345  2 F  s          
+     4     -0.403719  1 C  py                19     -0.399855  3 H  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.618388D-01
-              MO Center= -1.0D-01,  2.5D-01, -8.6D-02, r^2= 3.1D+00
+ Vector   28  Occ=0.000000D+00  E= 1.066846D+00
+              MO Center= -9.6D-02,  6.3D-01, -9.5D-02, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.277339  1 C  pz                 5     -0.661579  1 C  pz         
-    37     -0.595086  6 Cl pz                 7      0.587459  1 C  px         
-    33      0.540583  6 Cl pz                19     -0.417876  3 H  s          
-     3     -0.334926  1 C  px                35     -0.289308  6 Cl px         
-    31      0.269770  6 Cl px                21      0.253094  4 H  s          
+     9     -1.567412  1 C  pz                 7      1.464011  1 C  px         
+    34      1.015641  6 Cl s                 20     -0.954424  3 H  s          
+    22     -0.880467  4 H  s                 24      0.837047  5 H  s          
+     8      0.708265  1 C  py                36      0.706744  6 Cl py         
+     5      0.664104  1 C  pz                21     -0.541763  4 H  s          
 
 
  center of mass
  --------------
- x =   0.34267726 y =   0.32271640 z =   0.63304362
+ x =   0.18663414 y =   0.76177633 z =   0.63590670
 
  moments of inertia (a.u.)
  ------------------
-         879.041213879866          40.407132002275          -2.133966510299
-          40.407132002275          49.346344625738        -118.023313748752
-          -2.133966510299        -118.023313748752         854.125780949912
+         435.637751100602          42.593777860968          -9.290485471426
+          42.593777860968          65.970487143876         -55.627455859576
+          -9.290485471426         -55.627455859576         403.969972818538
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.36   1.99  0.43  1.41  1.13  1.41
-    2 F    9     9.67   1.98  0.43  2.45  1.57  3.24
-    3 H    1     0.66   0.46  0.20
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.72   0.48  0.24
-    6 Cl  17    17.86   2.00  1.96  5.91  1.06  2.94  0.98  3.02
+    1 C    6     7.04   1.99  0.39  1.90  1.22  1.54
+    2 F    9     9.81   1.98  0.42  2.49  1.56  3.36
+    3 H    1     0.56   0.52  0.04
+    4 H    1     0.76   0.51  0.25
+    5 H    1     0.75   0.55  0.20
+    6 Cl  17    17.09   2.00  1.96  5.91  1.11  3.12  0.86  2.14
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -125498,19 +87027,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.844317      0.000000     11.080239
-     1   0 1 0     -0.029657      0.000000     12.463478
-     1   0 0 1     -1.491135      0.000000     20.746820
+     1   1 0 0     -0.304951      0.000000      5.461077
+     1   0 1 0     -2.721887      0.000000     26.631653
+     1   0 0 1     -1.627272      0.000000     19.809705
 
-     2   2 0 0    -19.841010      0.000000     12.892549
-     2   1 1 0      0.475996      0.000000    -16.310268
-     2   1 0 1     -0.512582      0.000000      8.215830
-     2   0 2 0    -44.914467      0.000000    411.425999
-     2   0 1 1     -5.035923      0.000000     62.313291
-     2   0 0 2    -21.472007      0.000000     33.942613
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -19.156100      0.000000     12.037424
+     2   1 1 0      0.570657      0.000000    -16.393733
+     2   1 0 1     -0.911775      0.000000      8.171046
+     2   0 2 0    -35.951257      0.000000    206.254782
+     2   0 1 1     -5.032712      0.000000     40.836221
+     2   0 0 2    -21.785686      0.000000     39.530207
 
                               NWChem Gradients Module
                               -----------------------
@@ -125527,959 +87053,935 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.184455   1.709091  -0.019083   -0.010482  -0.014500  -0.022962
-   2 F       0.311577   5.177884   1.694710    0.012887   0.010842   0.024666
-   3 H       0.783663   2.042882   1.699565   -0.000542   0.020067   0.003599
-   4 H       0.783111   1.709548  -1.800451    0.000291  -0.010548  -0.004641
-   5 H      -2.172266   1.301263  -0.060042   -0.002768  -0.011561  -0.003594
-   6 Cl      0.587545  -2.908572   0.339403    0.000615   0.005701   0.002931
+   1 C      -0.498630   1.051361  -0.710724    0.001889   0.035904   0.203850
+   2 F       0.004578   4.287139   1.602056   -0.006892  -0.088980  -0.064109
+   3 H       0.188344   2.044704   0.454773   -0.067751  -0.196391  -0.099651
+   4 H       0.543761   0.958635  -2.271958    0.005908  -0.030521   0.094020
+   5 H      -2.133133   0.759061  -0.186768    0.196473  -0.023765   0.013391
+   6 Cl      0.577216  -1.295480   0.685853   -0.129627   0.303753  -0.147500
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
-string: finished bead   5 energy=       -595.645593
- string: running bead                     6
+ string: finished bead   2 energy=       -595.395826
+ string: running bead                     3
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.15405874    1.47730420   -0.02489571     2.000
-     2    0.56850976    5.18327639    2.13433316     1.720
-     3    0.75522711    2.18907115    1.68420833     1.300
-     4    0.78360127    1.70643404   -1.80213184     1.300
-     5   -2.17279834    1.30114475   -0.06015826     1.300
-     6    0.56962501   -2.74721765    0.32540034     2.050
+     1   -0.62630379    0.99718522   -1.21868261     2.000
+     2    0.43194455    4.71796047    2.66324591     1.720
+     3   -0.15340525    2.57253145   -0.06441118     1.300
+     4    0.80684687    0.96585519   -2.47218069     1.300
+     5   -2.22453462    0.72877646   -0.10283659     1.300
+     6    0.74580990   -1.80131324    1.17826198     2.050
  number of segments per atom =         32
- number of   points per atom =        640
+ number of   points per atom =         32
  atom (   nspa,  nppa )
  ----------------------
-    1 (     20,   161 )     161
-    2 (     26,   437 )     437
-    3 (      6,    62 )      62
-    4 (     11,   161 )     161
-    5 (     16,   152 )     152
-    6 (     28,   476 )     476
- number of -cosmo- surface points =      107
- molecular surface =     89.751 angstrom**2
- molecular volume  =     55.216 angstrom**3
- G(cav/disp)       =      1.309 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     275.8s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     275.8s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.905D+04 #integrals = 1.746D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6384687290  1.07D-03  3.86D-04    270.7
-                 2     -595.6384685728  1.84D-05  1.13D-05    270.7
-                 3     -595.6384689111  2.10D-06  9.19D-07    270.8
-                 4     -595.6384688163  1.16D-06  4.69D-07    271.0
-                 5     -595.6384688936  9.62D-07  6.34D-07    271.0
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6384688936
- (electrostatic) solvation energy =       595.6384688936 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.638468893563
-      One-electron energy =  -1002.735517298267
-      Two-electron energy =    319.381501961212
- Nuclear repulsion energy =     81.260470194167
-             COSMO energy =      6.455076249325
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0312
-    2  -25.8565
-    3  -11.2417
-    4  -10.4209
-    5   -7.8843
-    6   -7.8826
-    7   -7.8826
-    8   -1.2798
-    9   -1.0176
-   10   -0.9181
-   11   -0.6128
-   12   -0.6113
-   13   -0.4358
-   14   -0.4059
-   15   -0.4043
-   16   -0.3838
-   17   -0.3776
-   18   -0.3394
-   19    0.1319
-   20    0.2990
-   21    0.3488
-   22    0.4145
-   23    0.7361
-   24    0.8212
-   25    0.8241
-   26    0.9054
-   27    0.9564
-   28    0.9741
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.279849D+00
-              MO Center=  3.0D-01,  2.7D+00,  1.1D+00, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.818725  2 F  s                 10     -0.251772  2 F  s          
-    11      0.230631  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.017634D+00
-              MO Center=  2.0D-01, -8.8D-01,  1.1D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.496424  6 Cl s                 34      0.448121  6 Cl s          
-    26     -0.403299  6 Cl s                  6      0.295613  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.181242D-01
-              MO Center= -1.5D-02,  2.9D-01, -4.2D-03, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.554080  1 C  s                 34     -0.319764  6 Cl s          
-    30     -0.277151  6 Cl s                 26      0.236872  6 Cl s          
-     2      0.201500  1 C  s                  1     -0.186652  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.127822D-01
-              MO Center= -1.1D-01,  7.8D-01, -2.3D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.292440  1 C  px                 5     -0.274332  1 C  pz         
-    21      0.251160  4 H  s                  7      0.215350  1 C  px         
-     9     -0.210186  1 C  pz                23     -0.195716  5 H  s          
-    22      0.181037  4 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.112780D-01
-              MO Center= -3.9D-02,  9.9D-01,  2.8D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.283551  1 C  pz                 3      0.262256  1 C  px         
-     9      0.233955  1 C  pz                19      0.234255  3 H  s          
-     7      0.209717  1 C  px                23     -0.170558  5 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.357788D-01
-              MO Center=  2.3D-01, -4.6D-01,  2.7D-01, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.458173  6 Cl py                36      0.420170  6 Cl py         
-    28     -0.217992  6 Cl py                 8     -0.199904  1 C  py         
-    17      0.170830  2 F  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.059207D-01
-              MO Center=  3.0D-01, -1.3D+00,  2.1D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.501251  6 Cl pz                37      0.489949  6 Cl pz         
-    31      0.257582  6 Cl px                35      0.251667  6 Cl px         
-    29     -0.235981  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.043327D-01
-              MO Center=  2.9D-01, -1.4D+00,  1.7D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.504976  6 Cl px                35      0.494031  6 Cl px         
-    33     -0.261600  6 Cl pz                37     -0.256049  6 Cl pz         
-    27     -0.237611  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.837765D-01
-              MO Center=  3.0D-01,  2.7D+00,  1.1D+00, r^2= 5.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.545700  2 F  px                12      0.438980  2 F  px         
-    18     -0.317939  2 F  pz                14     -0.255824  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.776009D-01
-              MO Center=  3.0D-01,  2.5D+00,  1.1D+00, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.475856  2 F  pz                14      0.381383  2 F  pz         
-    16      0.310124  2 F  px                12      0.249810  2 F  px         
-    17     -0.226357  2 F  py                20      0.216259  3 H  s          
-    13     -0.190087  2 F  py                 6     -0.166040  1 C  s          
-
- Vector   18  Occ=2.000000D+00  E=-3.393896D-01
-              MO Center=  2.8D-01,  1.8D+00,  8.8D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.508003  2 F  py                13      0.405947  2 F  py         
-    36     -0.279915  6 Cl py                32     -0.238386  6 Cl py         
-     6      0.218860  1 C  s                 18      0.217140  2 F  pz         
-    14      0.171158  2 F  pz                 9      0.169064  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.318543D-01
-              MO Center= -6.3D-03,  4.5D-01,  4.7D-02, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.771312  1 C  py                36      0.445281  6 Cl py         
-     4      0.422597  1 C  py                 6     -0.279479  1 C  s          
-    32      0.246735  6 Cl py                34      0.177079  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 2.989963D-01
-              MO Center= -3.5D-01,  8.0D-01, -4.1D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.082536  1 C  s                 24     -1.329706  5 H  s          
-    22     -1.298071  4 H  s                  9     -0.460949  1 C  pz         
-    20     -0.405266  3 H  s                  7     -0.302878  1 C  px         
-     1     -0.153757  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.487931D-01
-              MO Center= -3.4D-01,  7.9D-01, -5.0D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.561175  4 H  s                 24     -1.522419  5 H  s          
-     7     -1.244382  1 C  px                 9      0.746330  1 C  pz         
-     3     -0.255834  1 C  px                 8     -0.172760  1 C  py         
-     5      0.153260  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 4.144907D-01
-              MO Center=  3.9D-01,  1.1D+00,  8.6D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.152578  3 H  s                  9     -1.208168  1 C  pz         
-     6     -0.772030  1 C  s                  7     -0.661056  1 C  px         
-    22     -0.485152  4 H  s                 24     -0.487407  5 H  s          
-     8     -0.374857  1 C  py                15     -0.286676  2 F  s          
-    17      0.261934  2 F  py                 5     -0.208667  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.360906D-01
-              MO Center=  3.5D-01, -1.8D+00,  1.9D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.723017  6 Cl s                 34     -1.629924  6 Cl s          
-    32     -0.422753  6 Cl py                26     -0.401628  6 Cl s          
-    36      0.341326  6 Cl py                 6     -0.167268  1 C  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.212218D-01
-              MO Center=  2.2D-01, -1.0D+00,  1.4D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.053659  6 Cl pz                37     -0.943100  6 Cl pz         
-     9     -0.501365  1 C  pz                31      0.329804  6 Cl px         
-    29     -0.307159  6 Cl pz                35     -0.294327  6 Cl px         
-     5      0.271979  1 C  pz                19      0.261277  3 H  s          
-    21     -0.185728  4 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.240620D-01
-              MO Center=  2.6D-01, -1.0D+00,  1.5D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.042615  6 Cl px                35     -0.934580  6 Cl px         
-     7     -0.515774  1 C  px                33     -0.343808  6 Cl pz         
-    37      0.308392  6 Cl pz                27     -0.303764  6 Cl px         
-     3      0.261252  1 C  px                23     -0.262163  5 H  s          
-    21      0.214525  4 H  s                  9      0.182610  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 9.054286D-01
-              MO Center=  1.3D-01, -6.8D-01,  5.4D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.294646  6 Cl py                32     -1.053689  6 Cl py         
-    34      0.828974  6 Cl s                  8      0.673397  1 C  py         
-    30     -0.654477  6 Cl s                  9     -0.309226  1 C  pz         
-    21     -0.305587  4 H  s                 23     -0.293972  5 H  s          
-    28      0.292925  6 Cl py                 7     -0.240592  1 C  px         
-
- Vector   27  Occ=0.000000D+00  E= 9.564452D-01
-              MO Center=  9.2D-02,  3.4D-01,  1.7D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.264537  1 C  px                 9     -0.658486  1 C  pz         
-     3     -0.640171  1 C  px                35     -0.597465  6 Cl px         
-    31      0.489029  6 Cl px                23      0.450267  5 H  s          
-    21     -0.416756  4 H  s                  5      0.329474  1 C  pz         
-    37      0.317997  6 Cl pz                33     -0.261482  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.741390D-01
-              MO Center= -8.7D-02,  1.8D-01, -1.2D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.261565  1 C  pz                 5     -0.681587  1 C  pz         
-     7      0.632843  1 C  px                37     -0.604628  6 Cl pz         
-    33      0.490776  6 Cl pz                19     -0.420509  3 H  s          
-     3     -0.372660  1 C  px                35     -0.339002  6 Cl px         
-    31      0.277872  6 Cl px                21      0.260257  4 H  s          
-
-
- center of mass
- --------------
- x =   0.40921837 y =   0.36775784 z =   0.74574614
-
- moments of inertia (a.u.)
- ------------------
-         858.685897167548          11.687959893803          -8.516507939615
-          11.687959893803          70.192287808024        -160.091193535235
-          -8.516507939615        -160.091193535235         812.833786959785
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.46   1.99  0.42  1.42  1.18  1.45
-    2 F    9     9.78   1.98  0.42  2.47  1.58  3.33
-    3 H    1     0.64   0.42  0.22
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.72   0.48  0.25
-    6 Cl  17    17.68   2.00  1.96  5.91  1.07  2.94  0.95  2.85
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.961855      0.000000     13.241891
-     1   0 1 0     -1.291414      0.000000     14.007263
-     1   0 0 1     -1.958033      0.000000     24.413348
-
-     2   2 0 0    -19.862362      0.000000     14.472721
-     2   1 1 0     -1.203338      0.000000     -1.284602
-     2   1 0 1     -1.141275      0.000000     14.085089
-     2   0 2 0    -45.629994      0.000000    392.591163
-     2   0 1 1     -8.121944      0.000000     84.681160
-     2   0 0 2    -23.101963      0.000000     48.890028
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.154059   1.477304  -0.024896   -0.011596   0.015974  -0.019857
-   2 F       0.568510   5.183276   2.134333    0.001733   0.001107   0.003486
-   3 H       0.755227   2.189071   1.684208    0.007833   0.000185   0.012684
-   4 H       0.783601   1.706434  -1.802132    0.001211  -0.003298  -0.000195
-   5 H      -2.172798   1.301145  -0.060158   -0.001770  -0.004754   0.000330
-   6 Cl      0.569625  -2.747218   0.325400    0.002588  -0.009214   0.003552
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
-string: finished bead   6 energy=       -595.638469
- string: running bead                     7
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.14075309    1.33478185   -0.02294273     2.000
-     2    0.91094702    5.08166497    2.66373973     1.720
-     3    0.72934268    2.27914316    1.65700391     1.300
-     4    0.76634630    1.69078844   -1.80066889     1.300
-     5   -2.17214355    1.30055976   -0.06103019     1.300
-     6    0.54824558   -2.59346906    0.33402571     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   169 )     169
-    2 (     28,   450 )     450
-    3 (      4,    35 )      35
-    4 (     11,   166 )     166
-    5 (     16,   159 )     159
-    6 (     28,   467 )     467
- number of -cosmo- surface points =      108
- molecular surface =     89.894 angstrom**2
- molecular volume  =     55.344 angstrom**3
- G(cav/disp)       =      1.309 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     276.8s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     276.8s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.894D+04 #integrals = 1.790D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6450663388  8.03D-04  2.35D-04    271.7
-                 2     -595.6450661760  1.16D-05  5.80D-06    271.7
-                 3     -595.6450665308  2.88D-06  1.45D-06    271.8
-                 4     -595.6450664219  5.36D-07  2.45D-07    271.9
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6450664219
- (electrostatic) solvation energy =       595.6450664219 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.645066421884
-      One-electron energy =  -1004.629803379103
-      Two-electron energy =    320.257086885475
- Nuclear repulsion energy =     82.270111734707
-             COSMO energy =      6.457538337037
-
-        Time for solution =      0.3s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0549
-    2  -25.8368
-    3  -11.2219
-    4  -10.4456
-    5   -7.9092
-    6   -7.9067
-    7   -7.9067
-    8   -1.2638
-    9   -1.0456
-   10   -0.9073
-   11   -0.6012
-   12   -0.5911
-   13   -0.4561
-   14   -0.4218
-   15   -0.4197
-   16   -0.3690
-   17   -0.3664
-   18   -0.3340
-   19    0.1464
-   20    0.3058
-   21    0.3503
-   22    0.4560
-   23    0.7332
-   24    0.8142
-   25    0.8167
-   26    0.8837
-   27    0.9614
-   28    0.9838
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.263804D+00
-              MO Center=  4.8D-01,  2.7D+00,  1.4D+00, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.819674  2 F  s                 10     -0.252004  2 F  s          
-    11      0.230060  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.045647D+00
-              MO Center=  2.0D-01, -8.9D-01,  1.2D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.511941  6 Cl s                 34      0.442867  6 Cl s          
-    26     -0.412098  6 Cl s                  6      0.284945  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.072737D-01
-              MO Center= -3.3D-02,  3.3D-01, -2.1D-02, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.582926  1 C  s                 34     -0.310169  6 Cl s          
-    30     -0.263644  6 Cl s                 26      0.223010  6 Cl s          
-     2      0.193854  1 C  s                  1     -0.189139  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.011685D-01
-              MO Center= -1.8D-01,  6.8D-01, -2.1D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.328067  1 C  px                 7      0.253451  1 C  px         
-    21      0.227947  4 H  s                 23     -0.220068  5 H  s          
-     5     -0.208420  1 C  pz                22      0.172176  4 H  s          
-    24     -0.167356  5 H  s                  9     -0.162370  1 C  pz         
-
- Vector   12  Occ=2.000000D+00  E=-5.910809D-01
-              MO Center=  6.4D-02,  9.4D-01,  3.0D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.317356  1 C  pz                 9      0.276940  1 C  pz         
-    19      0.230696  3 H  s                  3      0.190877  1 C  px         
-     7      0.165486  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.560746D-01
-              MO Center=  2.2D-01, -7.0D-01,  2.0D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.481234  6 Cl py                36      0.416371  6 Cl py         
-    28     -0.228240  6 Cl py                 8     -0.206642  1 C  py         
-     4     -0.176614  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.218464D-01
-              MO Center=  2.9D-01, -1.2D+00,  2.2D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.505982  6 Cl pz                37      0.477725  6 Cl pz         
-    31      0.266279  6 Cl px                35      0.251333  6 Cl px         
-    29     -0.236373  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.196634D-01
-              MO Center=  2.7D-01, -1.3D+00,  1.6D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.509885  6 Cl px                35      0.482174  6 Cl px         
-    33     -0.270789  6 Cl pz                37     -0.256107  6 Cl pz         
-    27     -0.238042  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.689846D-01
-              MO Center=  4.8D-01,  2.7D+00,  1.4D+00, r^2= 4.5D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.569506  2 F  px                12      0.454780  2 F  px         
-    18     -0.288547  2 F  pz                14     -0.230945  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.664458D-01
-              MO Center=  4.8D-01,  2.6D+00,  1.4D+00, r^2= 6.6D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.507258  2 F  pz                14      0.401585  2 F  pz         
-    16      0.284395  2 F  px                17     -0.250799  2 F  py         
-    12      0.226079  2 F  px                13     -0.208611  2 F  py         
-    20      0.157074  3 H  s          
-
- Vector   18  Occ=2.000000D+00  E=-3.340460D-01
-              MO Center=  4.1D-01,  2.1D+00,  1.2D+00, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.509248  2 F  py                13      0.411714  2 F  py         
-     6      0.295088  1 C  s                 18      0.238666  2 F  pz         
-     9      0.229937  1 C  pz                20     -0.203436  3 H  s          
-    14      0.191833  2 F  pz                36     -0.176465  6 Cl py         
-     5      0.154225  1 C  pz                32     -0.150009  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 1.464112D-01
-              MO Center=  2.6D-02,  1.5D-01,  4.3D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.828837  1 C  py                36      0.596428  6 Cl py         
-     6     -0.495279  1 C  s                  4      0.386823  1 C  py         
-    34      0.296986  6 Cl s                 32      0.283101  6 Cl py         
-    30      0.153885  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.057906D-01
-              MO Center= -3.7D-01,  7.9D-01, -4.5D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.022158  1 C  s                 24     -1.362913  5 H  s          
-    22     -1.331235  4 H  s                  9     -0.556247  1 C  pz         
-     7     -0.375882  1 C  px                20     -0.278374  3 H  s          
-     8      0.199627  1 C  py                30      0.150268  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.503387D-01
-              MO Center= -3.4D-01,  7.8D-01, -4.9D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.552136  4 H  s                 24     -1.511432  5 H  s          
-     7     -1.246289  1 C  px                 9      0.752517  1 C  pz         
-     3     -0.249223  1 C  px                 8     -0.170657  1 C  py         
-     5      0.150324  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 4.559629D-01
-              MO Center=  3.9D-01,  1.1D+00,  8.6D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.154762  3 H  s                  9     -1.130653  1 C  pz         
-     6     -0.894090  1 C  s                  7     -0.603504  1 C  px         
-     8     -0.497643  1 C  py                15     -0.372038  2 F  s          
-    22     -0.358446  4 H  s                 24     -0.360001  5 H  s          
-    17      0.334078  2 F  py                 5     -0.201667  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.332147D-01
-              MO Center=  3.5D-01, -1.7D+00,  2.0D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.706256  6 Cl s                 34     -1.659815  6 Cl s          
-    32     -0.477180  6 Cl py                26     -0.390143  6 Cl s          
-    36      0.343001  6 Cl py                 8     -0.171873  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.142334D-01
-              MO Center=  2.5D-01, -1.1D+00,  1.8D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.060566  6 Cl pz                37     -0.963442  6 Cl pz         
-    31      0.394520  6 Cl px                35     -0.356019  6 Cl px         
-     9     -0.320716  1 C  pz                29     -0.307553  6 Cl pz         
-    19      0.238224  3 H  s                  5      0.221379  1 C  pz         
-    36     -0.201712  6 Cl py                32      0.191724  6 Cl py         
-
- Vector   25  Occ=0.000000D+00  E= 8.167424D-01
-              MO Center=  2.6D-01, -1.1D+00,  1.6D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.052288  6 Cl px                35     -0.954926  6 Cl px         
-    33     -0.416043  6 Cl pz                37      0.377664  6 Cl pz         
-     7     -0.367798  1 C  px                27     -0.305090  6 Cl px         
-    23     -0.228455  5 H  s                  3      0.211404  1 C  px         
-    21      0.200064  4 H  s                  9      0.162651  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.837371D-01
-              MO Center=  1.4D-01, -6.6D-01,  7.8D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.416127  6 Cl py                34      1.105427  6 Cl s          
-    32     -1.018073  6 Cl py                 8      0.884798  1 C  py         
-    30     -0.790424  6 Cl s                  4     -0.309093  1 C  py         
-    28      0.281220  6 Cl py                35     -0.261265  6 Cl px         
-    21     -0.242171  4 H  s                 23     -0.237011  5 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.614002D-01
-              MO Center=  7.3D-02,  3.7D-01,  1.7D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.268310  1 C  px                 9     -0.726875  1 C  pz         
-     3     -0.644046  1 C  px                35     -0.565468  6 Cl px         
-    23      0.462684  5 H  s                 21     -0.449943  4 H  s          
-    31      0.409556  6 Cl px                 5      0.367052  1 C  pz         
-    37      0.330804  6 Cl pz                33     -0.241117  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.837548D-01
-              MO Center= -1.1D-01,  2.7D-01, -1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.258653  1 C  pz                 5     -0.702770  1 C  pz         
-     7      0.696155  1 C  px                37     -0.571358  6 Cl pz         
-     3     -0.413421  1 C  px                33      0.408858  6 Cl pz         
-    19     -0.398868  3 H  s                 35     -0.337742  6 Cl px         
-    21      0.300533  4 H  s                 23      0.287736  5 H  s          
-
-
- center of mass
- --------------
- x =   0.49437469 y =   0.39399482 z =   0.89585489
-
- moments of inertia (a.u.)
- ------------------
-         835.677190703651         -22.666740848524         -21.948325227251
-         -22.666740848524         104.916106113257        -202.812897536269
-         -21.948325227251        -202.812897536269         761.831318389608
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.59   1.99  0.39  1.46  1.22  1.53
-    2 F    9     9.81   1.98  0.42  2.47  1.58  3.36
-    3 H    1     0.63   0.40  0.23
-    4 H    1     0.73   0.48  0.26
-    5 H    1     0.73   0.47  0.26
-    6 Cl  17    17.50   2.00  1.96  5.91  1.09  2.95  0.92  2.68
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.149258      0.000000     15.997725
-     1   0 1 0     -2.015656      0.000000     14.925193
-     1   0 0 1     -2.409631      0.000000     29.309743
-
-     2   2 0 0    -20.249770      0.000000     18.534469
-     2   1 1 0     -3.009605      0.000000     16.496318
-     2   1 0 1     -2.205596      0.000000     24.932440
-     2   0 2 0    -44.123993      0.000000    367.187830
-     2   0 1 1    -10.676160      0.000000    107.568130
-     2   0 0 2    -25.421051      0.000000     71.751282
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.140753   1.334782  -0.022943   -0.010220   0.014628  -0.016949
-   2 F       0.910947   5.081665   2.663740   -0.000996   0.004161  -0.001567
-   3 H       0.729343   2.279143   1.657004    0.008735  -0.005115   0.012943
-   4 H       0.766346   1.690788  -1.800669    0.002162   0.000592   0.001135
-   5 H      -2.172144   1.300560  -0.061030   -0.001854  -0.001019   0.002408
-   6 Cl      0.548246  -2.593469   0.334026    0.002172  -0.013247   0.002031
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.39   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
-string: finished bead   7 energy=       -595.645066
- string: running bead                     8
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.13093784    1.27591893   -0.01421186     2.000
-     2    1.32939757    4.86300931    3.29050417     1.720
-     3    0.71109551    2.30679150    1.63486803     1.300
-     4    0.75065565    1.68527601   -1.79895996     1.300
-     5   -2.16329939    1.29945344   -0.07345430     1.300
-     6    0.56022034   -2.45831110    0.37834768     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   179 )     179
-    2 (     29,   472 )     472
-    3 (      4,    11 )      11
-    4 (     11,   168 )     168
-    5 (     16,   160 )     160
-    6 (     28,   463 )     463
+    1 (     22,     0 )       0
+    2 (     28,     0 )       0
+    3 (      8,     0 )       0
+    4 (     12,     0 )       0
+    5 (     13,     0 )       0
+    6 (     26,     0 )       0
  number of -cosmo- surface points =      109
- molecular surface =     90.930 angstrom**2
- molecular volume  =     56.073 angstrom**3
- G(cav/disp)       =      1.315 kcal/mol
+ molecular surface =    105.696 angstrom**2
+ molecular volume  =     65.456 angstrom**3
+ G(cav/disp)       =      1.388 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     274.9s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     275.0s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5704338765  3.43D-02  9.71D-03    275.0
+                 2     -595.5704937999  8.76D-04  4.09D-04    275.1
+                 3     -595.5704939994  1.41D-04  1.05D-04    275.4
+                 4     -595.5704940041  3.00D-05  2.43D-05    275.6
+                 5     -595.5704940074  6.91D-06  5.66D-06    275.8
+                 6     -595.5704940072  1.62D-06  1.33D-06    276.0
+                 7     -595.5704940086  3.86D-07  3.11D-07    276.1
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5704940086
+ (electrostatic) solvation energy =       595.5704940086 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.570494008609
+      One-electron energy =  -1012.495534174047
+      Two-electron energy =    324.159654208245
+ Nuclear repulsion energy =     85.901489313988
+             COSMO energy =      6.863896643205
+
+        Time for solution =      1.1s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0575
+    2  -25.8135
+    3  -11.2233
+    4  -10.4493
+    5   -7.9128
+    6   -7.9102
+    7   -7.9101
+    8   -1.2393
+    9   -1.0732
+   10   -0.9352
+   11   -0.6998
+   12   -0.5509
+   13   -0.4448
+   14   -0.4258
+   15   -0.4141
+   16   -0.3495
+   17   -0.3490
+   18   -0.3299
+   19    0.1247
+   20    0.2587
+   21    0.3916
+   22    0.4282
+   23    0.7326
+   24    0.8141
+   25    0.8441
+   26    0.8828
+   27    0.9311
+   28    1.0489
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.239271D+00
+              MO Center=  2.3D-01,  2.5D+00,  1.4D+00, r^2= 3.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.826579  2 F  s                 10     -0.252977  2 F  s          
+    11      0.229678  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.073208D+00
+              MO Center=  1.2D-01, -3.6D-01,  1.9D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.456632  6 Cl s                  6      0.382068  1 C  s          
+    34      0.378961  6 Cl s                 26     -0.366941  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.352492D-01
+              MO Center= -2.4D-02,  7.4D-02, -1.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.523444  1 C  s                 34     -0.386705  6 Cl s          
+    30     -0.351505  6 Cl s                 26      0.291821  6 Cl s          
+     2      0.177354  1 C  s                  1     -0.171233  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.997656D-01
+              MO Center= -2.7D-01,  4.7D-01, -6.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.308661  1 C  px                 7      0.276546  1 C  px         
+     5     -0.261658  1 C  pz                21      0.239096  4 H  s          
+     9     -0.236339  1 C  pz                23     -0.204710  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.508662D-01
+              MO Center= -2.0D-01,  5.2D-01, -2.6D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.305720  1 C  py                 8      0.266876  1 C  py         
+    19      0.230431  3 H  s                 20      0.187203  3 H  s          
+     5      0.169505  1 C  pz                33      0.153593  6 Cl pz         
+
+ Vector   13  Occ=2.000000D+00  E=-4.448123D-01
+              MO Center=  2.1D-01, -6.5D-01,  3.5D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.461651  6 Cl py                36      0.412914  6 Cl py         
+    33     -0.221224  6 Cl pz                28     -0.218151  6 Cl py         
+    37     -0.187986  6 Cl pz                 9      0.162199  1 C  pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.258100D-01
+              MO Center=  3.8D-01, -9.1D-01,  5.9D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.389543  6 Cl px                33     -0.385311  6 Cl pz         
+    35      0.369135  6 Cl px                37     -0.362386  6 Cl pz         
+    32     -0.201391  6 Cl py                36     -0.192135  6 Cl py         
+    27     -0.181836  6 Cl px                29      0.179698  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.140727D-01
+              MO Center=  2.8D-01, -6.3D-01,  4.9D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.409418  6 Cl px                35      0.388016  6 Cl px         
+    33      0.301660  6 Cl pz                37      0.280347  6 Cl pz         
+    32      0.200574  6 Cl py                36      0.192113  6 Cl py         
+    27     -0.190863  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.495131D-01
+              MO Center=  2.3D-01,  2.5D+00,  1.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.607058  2 F  px                12      0.481602  2 F  px         
+    18     -0.187478  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.489629D-01
+              MO Center=  2.3D-01,  2.5D+00,  1.4D+00, r^2= 5.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.515048  2 F  py                13      0.408412  2 F  py         
+    18     -0.331740  2 F  pz                14     -0.263656  2 F  pz         
+    16     -0.194864  2 F  px                12     -0.154767  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.298968D-01
+              MO Center=  1.7D-01,  2.3D+00,  1.2D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.471034  2 F  pz                14      0.382640  2 F  pz         
+    17      0.338950  2 F  py                20     -0.319889  3 H  s          
+     6      0.285440  1 C  s                 13      0.276452  2 F  py         
+     8      0.215389  1 C  py                 9      0.169770  1 C  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 1.246679D-01
+              MO Center= -1.8D-01,  2.1D-01, -3.6D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     -0.563479  1 C  pz                 8      0.522585  1 C  py         
+    36      0.445493  6 Cl py                 7     -0.408356  1 C  px         
+    37     -0.373418  6 Cl pz                34      0.323816  6 Cl s          
+     6     -0.267117  1 C  s                  4      0.245099  1 C  py         
+     5     -0.229770  1 C  pz                32      0.214840  6 Cl py         
+
+ Vector   20  Occ=0.000000D+00  E= 2.587500D-01
+              MO Center= -4.6D-01,  3.9D-01, -6.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.805329  1 C  s                 24     -1.250424  5 H  s          
+    22     -1.103539  4 H  s                  8     -0.336773  1 C  py         
+
+ Vector   21  Occ=0.000000D+00  E= 3.916155D-01
+              MO Center= -2.4D-01,  3.9D-01, -8.3D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      2.240020  4 H  s                 24     -1.975444  5 H  s          
+     7     -1.573437  1 C  px                 9      1.209124  1 C  pz         
+     3     -0.247228  1 C  px                 6     -0.241461  1 C  s          
+     5      0.179902  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 4.281726D-01
+              MO Center= -1.2D-01,  1.2D+00, -9.0D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.005804  3 H  s                  6     -1.477312  1 C  s          
+     8     -0.892741  1 C  py                 9     -0.746501  1 C  pz         
+    24      0.268857  5 H  s                 30     -0.255160  6 Cl s          
+    15     -0.245739  2 F  s                 18      0.229987  2 F  pz         
+     4     -0.209021  1 C  py                34      0.206665  6 Cl s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.325525D-01
+              MO Center=  5.5D-01, -1.2D+00,  7.9D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.643913  6 Cl s                 34     -1.578441  6 Cl s          
+    32     -0.412618  6 Cl py                26     -0.378613  6 Cl s          
+    36      0.330292  6 Cl py                20      0.304686  3 H  s          
+    33      0.257240  6 Cl pz                 6     -0.244999  1 C  s          
+    31      0.213734  6 Cl px                37     -0.204699  6 Cl pz         
+
+ Vector   24  Occ=0.000000D+00  E= 8.141070D-01
+              MO Center=  2.5D-01, -6.5D-01,  3.9D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.780148  6 Cl pz                37     -0.731095  6 Cl pz         
+    32      0.631863  6 Cl py                36     -0.552521  6 Cl py         
+    31      0.454147  6 Cl px                35     -0.416641  6 Cl px         
+     9     -0.246067  1 C  pz                 5      0.234895  1 C  pz         
+    19      0.226802  3 H  s                 29     -0.225746  6 Cl pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.440789D-01
+              MO Center=  3.9D-01, -9.5D-01,  6.2D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.025550  6 Cl px                35     -1.021745  6 Cl px         
+    37      0.685287  6 Cl pz                33     -0.674375  6 Cl pz         
+    24     -0.345891  5 H  s                 27     -0.291834  6 Cl px         
+    22      0.223968  4 H  s                 29      0.192260  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.828063D-01
+              MO Center=  1.3D-01, -3.1D-01,  2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.209791  6 Cl py                34      1.027507  6 Cl s          
+    32     -0.910268  6 Cl py                 9     -0.767666  1 C  pz         
+    30     -0.722780  6 Cl s                  5      0.455040  1 C  pz         
+     8      0.451795  1 C  py                37     -0.449055  6 Cl pz         
+    35     -0.428650  6 Cl px                20     -0.371431  3 H  s          
+
+ Vector   27  Occ=0.000000D+00  E= 9.310891D-01
+              MO Center= -2.2D-01, -8.5D-03, -4.2D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.075656  1 C  py                34      0.808215  6 Cl s          
+    37     -0.774909  6 Cl pz                30     -0.575979  6 Cl s          
+     4     -0.571997  1 C  py                33      0.520500  6 Cl pz         
+    35     -0.516858  6 Cl px                19     -0.461295  3 H  s          
+    22     -0.426762  4 H  s                  7      0.369585  1 C  px         
+
+ Vector   28  Occ=0.000000D+00  E= 1.048911D+00
+              MO Center= -3.5D-01,  5.1D-01, -5.9D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8     -0.743265  1 C  py                 4      0.699079  1 C  py         
+     7      0.517502  1 C  px                 6     -0.513839  1 C  s          
+     3     -0.506494  1 C  px                 5     -0.467351  1 C  pz         
+    32     -0.388549  6 Cl py                36      0.360008  6 Cl py         
+    30     -0.331304  6 Cl s                 33      0.316744  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   0.36508295 y =   0.62197671 z =   1.08008148
+
+ moments of inertia (a.u.)
+ ------------------
+         656.555304504341          32.668301874630         -32.769525541125
+          32.668301874630         150.988466905990        -100.919059110434
+         -32.769525541125        -100.919059110434         553.915146772117
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.78   1.99  0.40  1.53  1.18  1.69
+    2 F    9     9.84   1.98  0.42  2.47  1.58  3.39
+    3 H    1     0.69   0.45  0.24
+    4 H    1     0.62   0.47  0.15
+    5 H    1     0.60   0.45  0.15
+    6 Cl  17    17.47   2.00  1.96  5.91  1.09  2.96  0.92  2.63
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.981850      0.000000     11.237354
+     1   0 1 0     -2.476284      0.000000     22.089594
+     1   0 0 1     -3.276118      0.000000     34.048143
+
+     2   2 0 0    -19.471690      0.000000     19.111764
+     2   1 1 0     -1.362850      0.000000     -9.481134
+     2   1 0 1     -2.571712      0.000000     28.115848
+     2   0 2 0    -40.505753      0.000000    269.540938
+     2   0 1 1    -10.517282      0.000000     67.084752
+     2   0 0 2    -26.195691      0.000000    102.474557
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.626304   0.997185  -1.218683   -0.019008  -0.018432  -0.104987
+   2 F       0.431945   4.717960   2.663246    0.000795   0.001583   0.006728
+   3 H      -0.153405   2.572531  -0.064411   -0.023468  -0.027750  -0.023354
+   4 H       0.806847   0.965855  -2.472181   -0.008436   0.020167   0.077548
+   5 H      -2.224535   0.728776  -0.102837    0.066993   0.017963   0.048137
+   6 Cl      0.745810  -1.801313   1.178262   -0.016876   0.006470  -0.004072
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   3 energy=       -595.570494
+ string: running bead                     4
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.58435854    0.92956153   -1.17337098     2.000
+     2    1.10133211    6.08372071    3.36540647     1.720
+     3   -0.29050716    2.79062559    0.09374785     1.300
+     4    0.79529016    0.99184408   -2.67603508     1.300
+     5   -2.67606712    0.71197583   -0.71998877     1.300
+     6    1.00386253   -2.68307875    1.52152749     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     23,     0 )       0
+    2 (     31,     0 )       0
+    3 (     15,     0 )       0
+    4 (     12,     0 )       0
+    5 (     16,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      125
+ molecular surface =    118.344 angstrom**2
+ molecular volume  =     72.056 angstrom**3
+ G(cav/disp)       =      1.452 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     276.3s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     276.3s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5604651755  1.46D-02  4.01D-03    276.3
+                 2     -595.5604877715  5.06D-04  3.40D-04    276.5
+                 3     -595.5604878578  1.09D-04  9.10D-05    276.8
+                 4     -595.5604878559  2.82D-05  2.42D-05    277.0
+                 5     -595.5604878620  7.51D-06  6.46D-06    277.2
+                 6     -595.5604878691  2.02D-06  1.73D-06    277.3
+                 7     -595.5604878704  5.39D-07  4.57D-07    277.5
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5604878704
+ (electrostatic) solvation energy =       595.5604878704 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.560487870351
+      One-electron energy =   -977.026313699256
+      Two-electron energy =    306.633021332235
+ Nuclear repulsion energy =     68.506414154846
+             COSMO energy =      6.326390341823
+
+        Time for solution =      1.2s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0492
+    2  -25.7703
+    3  -11.3227
+    4  -10.4369
+    5   -7.9001
+    6   -7.8986
+    7   -7.8986
+    8   -1.2079
+    9   -1.0120
+   10   -0.9511
+   11   -0.6767
+   12   -0.5603
+   13   -0.4196
+   14   -0.4146
+   15   -0.4133
+   16   -0.3182
+   17   -0.3181
+   18   -0.3117
+   19    0.0348
+   20    0.2380
+   21    0.2799
+   22    0.3438
+   23    0.7144
+   24    0.8013
+   25    0.8163
+   26    0.8727
+   27    0.9450
+   28    1.0070
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.207919D+00
+              MO Center=  5.8D-01,  3.2D+00,  1.8D+00, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.840235  2 F  s                 10     -0.254267  2 F  s          
+    11      0.226291  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.012035D+00
+              MO Center=  3.5D-01, -9.8D-01,  5.0D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.512250  6 Cl s                 34      0.468364  6 Cl s          
+    26     -0.414768  6 Cl s                  6      0.280834  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.511228D-01
+              MO Center= -1.4D-01,  2.0D-01, -3.4D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.563385  1 C  s                 34     -0.274882  6 Cl s          
+    30     -0.261065  6 Cl s                 26      0.219145  6 Cl s          
+     2      0.207433  1 C  s                  1     -0.189066  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.766523D-01
+              MO Center= -3.4D-01,  4.8D-01, -7.4D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.342536  1 C  px                 7      0.285963  1 C  px         
+     5     -0.236740  1 C  pz                21      0.237624  4 H  s          
+    23     -0.201808  5 H  s                  9     -0.194970  1 C  pz         
+
+ Vector   12  Occ=2.000000D+00  E=-5.602833D-01
+              MO Center= -3.4D-01,  7.1D-01, -4.2D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.290149  1 C  py                 8      0.256332  1 C  py         
+    19      0.244818  3 H  s                  5      0.230759  1 C  pz         
+    20      0.225772  3 H  s                  9      0.195595  1 C  pz         
+     3      0.165943  1 C  px         
+
+ Vector   13  Occ=2.000000D+00  E=-4.195549D-01
+              MO Center=  4.0D-01, -1.1D+00,  5.9D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.442110  6 Cl py                36      0.430882  6 Cl py         
+    33     -0.230815  6 Cl pz                37     -0.225116  6 Cl pz         
+    28     -0.210303  6 Cl py         
+
+ Vector   14  Occ=2.000000D+00  E=-4.145808D-01
+              MO Center=  5.3D-01, -1.4D+00,  8.0D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.471843  6 Cl px                35      0.451799  6 Cl px         
+    33     -0.333506  6 Cl pz                37     -0.318947  6 Cl pz         
+    27     -0.221203  6 Cl px                29      0.156289  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.133462D-01
+              MO Center=  5.2D-01, -1.4D+00,  7.9D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.383250  6 Cl pz                37      0.367452  6 Cl pz         
+    31      0.307982  6 Cl px                32      0.302181  6 Cl py         
+    35      0.295250  6 Cl px                36      0.287420  6 Cl py         
+    29     -0.179898  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.181996D-01
+              MO Center=  5.8D-01,  3.2D+00,  1.8D+00, r^2= 4.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.617464  2 F  px                12      0.482237  2 F  px         
+    18     -0.151341  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.181291D-01
+              MO Center=  5.8D-01,  3.2D+00,  1.8D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.464168  2 F  py                18     -0.453674  2 F  pz         
+    13      0.362541  2 F  py                14     -0.354319  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.117238D-01
+              MO Center=  5.6D-01,  3.2D+00,  1.7D+00, r^2= 6.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.432132  2 F  pz                17      0.427585  2 F  py         
+    14      0.335309  2 F  pz                13      0.331908  2 F  py         
+    20     -0.214427  3 H  s                 16      0.197254  2 F  px         
+     6      0.155059  1 C  s                 12      0.153161  2 F  px         
+
+ Vector   19  Occ=0.000000D+00  E= 3.478680D-02
+              MO Center= -1.2D-01,  9.0D-02, -3.1D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.484169  1 C  py                 9     -0.416426  1 C  pz         
+     6     -0.337929  1 C  s                 36      0.291319  6 Cl py         
+     4      0.281283  1 C  py                 7     -0.267374  1 C  px         
+     5     -0.240562  1 C  pz                37     -0.212010  6 Cl pz         
+    32      0.204786  6 Cl py                 3     -0.154253  1 C  px         
+
+ Vector   20  Occ=0.000000D+00  E= 2.379993D-01
+              MO Center= -6.9D-01,  4.3D-01, -7.8D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.561327  1 C  s                 24     -1.240583  5 H  s          
+    22     -0.996253  4 H  s                  9     -0.368949  1 C  pz         
+     7     -0.350953  1 C  px         
+
+ Vector   21  Occ=0.000000D+00  E= 2.799040D-01
+              MO Center= -1.6D-01,  1.3D+00, -3.7D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.602336  3 H  s                  6     -1.013517  1 C  s          
+     8     -0.797369  1 C  py                 9     -0.486119  1 C  pz         
+     4     -0.244662  1 C  py                 7     -0.221896  1 C  px         
+    22      0.152515  4 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 3.437555D-01
+              MO Center= -3.0D-01,  4.6D-01, -1.1D+00, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.845064  4 H  s                 24     -1.448368  5 H  s          
+     7     -1.322583  1 C  px                 9      0.888426  1 C  pz         
+     3     -0.280192  1 C  px                 6     -0.220161  1 C  s          
+     5      0.182368  1 C  pz                20     -0.151747  3 H  s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.143505D-01
+              MO Center=  5.8D-01, -1.6D+00,  8.7D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.758703  6 Cl s                 34     -1.643067  6 Cl s          
+    26     -0.413464  6 Cl s                 32     -0.234463  6 Cl py         
+    36      0.204549  6 Cl py                 4     -0.175510  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.012684D-01
+              MO Center=  2.6D-01, -8.7D-01,  3.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.828633  6 Cl pz                37     -0.760564  6 Cl pz         
+    32      0.524895  6 Cl py                36     -0.464176  6 Cl py         
+     9     -0.409150  1 C  pz                 5      0.344646  1 C  pz         
+    31      0.312633  6 Cl px                35     -0.289670  6 Cl px         
+    29     -0.241089  6 Cl pz                 4      0.231810  1 C  py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.163317D-01
+              MO Center=  4.7D-01, -1.2D+00,  6.7D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.045063  6 Cl px                35     -0.962527  6 Cl px         
+    33     -0.500171  6 Cl pz                37      0.466361  6 Cl pz         
+     7     -0.457521  1 C  px                27     -0.302984  6 Cl px         
+     9      0.267769  1 C  pz                22      0.199124  4 H  s          
+    24     -0.192728  5 H  s                 21      0.190377  4 H  s          
+
+ Vector   26  Occ=0.000000D+00  E= 8.726680D-01
+              MO Center=  1.9D-01, -7.7D-01,  2.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -1.056639  6 Cl py                32      1.012081  6 Cl py         
+     9      0.498928  1 C  pz                21      0.384862  4 H  s          
+    23      0.351505  5 H  s                 34     -0.349865  6 Cl s          
+    30      0.296720  6 Cl s                 28     -0.287172  6 Cl py         
+    35      0.286250  6 Cl px                31     -0.266508  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.449788D-01
+              MO Center= -1.4D-02, -3.8D-01, -1.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -0.711262  6 Cl pz                33      0.688863  6 Cl pz         
+     9      0.610267  1 C  pz                 5     -0.598179  1 C  pz         
+     8      0.464935  1 C  py                35     -0.425463  6 Cl px         
+    31      0.410307  6 Cl px                 3     -0.392039  1 C  px         
+     7      0.375485  1 C  px                19     -0.304481  3 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.006975D+00
+              MO Center= -2.7D-01,  5.1D-01, -6.3D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.137521  1 C  py                 4     -0.902195  1 C  py         
+     9     -0.467809  1 C  pz                 7      0.433805  1 C  px         
+     5      0.376138  1 C  pz                19     -0.365564  3 H  s          
+    34      0.358285  6 Cl s                  6      0.297966  1 C  s          
+    21     -0.286250  4 H  s                 32      0.263344  6 Cl py         
+
+
+ center of mass
+ --------------
+ x =   0.67874180 y =   0.54269808 z =   1.44562673
+
+ moments of inertia (a.u.)
+ ------------------
+        1130.520947918359           0.767052784961         -64.131139098999
+           0.767052784961         214.757846936694        -176.078349267333
+         -64.131139098999        -176.078349267333         992.838057026229
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.42   1.99  0.41  1.36  1.16  1.50
+    2 F    9     9.95   1.98  0.41  2.48  1.60  3.48
+    3 H    1     0.71   0.40  0.31
+    4 H    1     0.63   0.45  0.18
+    5 H    1     0.63   0.42  0.21
+    6 Cl  17    17.66   2.00  1.96  5.91  1.08  2.92  0.95  2.84
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -2.186316      0.000000     21.300217
+     1   0 1 0     -3.202599      0.000000     19.212962
+     1   0 0 1     -4.960556      0.000000     45.812124
+
+     2   2 0 0    -20.143282      0.000000     37.975037
+     2   1 1 0     -5.382953      0.000000      9.326884
+     2   1 0 1     -4.780946      0.000000     63.209043
+     2   0 2 0    -58.647346      0.000000    469.949180
+     2   0 1 1    -18.101675      0.000000    105.417778
+     2   0 0 2    -30.866880      0.000000    157.238559
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.584359   0.929562  -1.173371    0.020368  -0.075537  -0.087689
+   2 F       1.101332   6.083721   3.365406    0.004860   0.010013   0.010785
+   3 H      -0.290507   2.790626   0.093748   -0.017312   0.049721   0.014149
+   4 H       0.795290   0.991844  -2.676035    0.015848   0.023414   0.004969
+   5 H      -2.676067   0.711976  -0.719989   -0.036663   0.027260   0.033741
+   6 Cl      1.003863  -2.683079   1.521527    0.012900  -0.034871   0.024046
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   4 energy=       -595.560488
+ string: running bead                     5
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.51440688    0.88437415   -1.02671378     2.000
+     2    1.00642300    7.42919607    3.46553962     1.720
+     3   -0.02781680    3.00715238    0.41867529     1.300
+     4    0.75059544    0.99638408   -2.71010993     1.300
+     5   -2.72492584    0.39983065   -1.93399639     1.300
+     6    0.98416544   -3.04917999    1.49066302     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     20,     0 )       0
+    2 (     32,     0 )       0
+    3 (     18,     0 )       0
+    4 (     15,     0 )       0
+    5 (     18,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      131
+ molecular surface =    128.119 angstrom**2
+ molecular volume  =     77.161 angstrom**3
+ G(cav/disp)       =      1.501 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
  ...... end of -cosmo- initialization ......
 
 
@@ -126537,287 +88039,276 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.859D+04 #integrals = 1.792D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6508709334  1.17D-03  4.04D-04    272.5
-                 2     -595.6508721199  1.78D-05  1.05D-05    272.6
-                 3     -595.6508722046  2.14D-06  1.55D-06    272.6
-                 4     -595.6508720780  1.09D-06  4.48D-07    272.7
-                 5     -595.6508719169  1.72D-06  1.18D-06    272.8
-                 6     -595.6508718422  7.36D-07  2.50D-07    272.8
+                 1     -595.5015288719  6.30D-02  1.89D-02    277.7
+                 2     -595.5018502898  4.59D-03  2.79D-03    277.8
+                 3     -595.5018610677  1.43D-03  8.76D-04    278.0
+                 4     -595.5018620563  4.35D-04  2.66D-04    278.2
+                 5     -595.5018621500  1.33D-04  8.09D-05    278.5
+                 6     -595.5018621621  4.04D-05  2.46D-05    278.7
+                 7     -595.5018621616  1.23D-05  7.50D-06    278.9
+                 8     -595.5018621572  3.75D-06  2.28D-06    279.0
+                 9     -595.5018621546  1.14D-06  7.00D-07    279.2
+                10     -595.5018621535  3.50D-07  2.08D-07    279.3
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6508718422
- (electrostatic) solvation energy =       595.6508718422 (******** kcal/mol)
+                 sol phase energy =      -595.5018621535
+ (electrostatic) solvation energy =       595.5018621535 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.650871842214
-      One-electron energy =  -1005.698815721073
-      Two-electron energy =    320.725410250208
- Nuclear repulsion energy =     82.857035650526
-             COSMO energy =      6.465497978125
+         Total SCF energy =   -595.501862153457
+      One-electron energy =   -963.818780531403
+      Two-electron energy =    300.142809654094
+ Nuclear repulsion energy =     62.204936457375
+             COSMO energy =      5.969172266476
 
-        Time for solution =      0.5s
+        Time for solution =      1.7s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0681
-    2  -25.8264
-    3  -11.2144
-    4  -10.4600
-    5   -7.9237
-    6   -7.9208
-    7   -7.9207
-    8   -1.2524
-    9   -1.0673
-   10   -0.9036
-   11   -0.5973
-   12   -0.5867
-   13   -0.4733
-   14   -0.4299
-   15   -0.4277
-   16   -0.3599
-   17   -0.3592
-   18   -0.3323
-   19    0.1603
-   20    0.3091
-   21    0.3484
-   22    0.4773
-   23    0.7318
-   24    0.8110
-   25    0.8128
-   26    0.8706
-   27    0.9603
-   28    0.9855
+    1 -104.0541
+    2  -25.7554
+    3  -11.3523
+    4  -10.4415
+    5   -7.9046
+    6   -7.9031
+    7   -7.9031
+    8   -1.1995
+    9   -1.0073
+   10   -0.9233
+   11   -0.5826
+   12   -0.5633
+   13   -0.4193
+   14   -0.4168
+   15   -0.4163
+   16   -0.3089
+   17   -0.3088
+   18   -0.3064
+   19    0.0112
+   20    0.1867
+   21    0.2524
+   22    0.2961
+   23    0.7111
+   24    0.7991
+   25    0.8149
+   26    0.8929
+   27    0.9473
+   28    1.0230
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.252404D+00
-              MO Center=  7.0D-01,  2.6D+00,  1.7D+00, r^2= 3.9D-01
+ Vector    8  Occ=2.000000D+00  E=-1.199522D+00
+              MO Center=  5.3D-01,  3.9D+00,  1.8D+00, r^2= 3.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.821133  2 F  s                 10     -0.252389  2 F  s          
-    11      0.230271  2 F  s          
+    15      0.842455  2 F  s                 10     -0.254354  2 F  s          
+    11      0.224990  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.067293D+00
-              MO Center=  2.0D-01, -8.2D-01,  1.4D-01, r^2= 1.3D+00
+ Vector    9  Occ=2.000000D+00  E=-1.007278D+00
+              MO Center=  4.6D-01, -1.4D+00,  6.7D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.513157  6 Cl s                 34      0.427571  6 Cl s          
-    26     -0.410408  6 Cl s                  6      0.295783  1 C  s          
+    30      0.555832  6 Cl s                 34      0.514920  6 Cl s          
+    26     -0.451115  6 Cl s                  6      0.165902  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.036387D-01
-              MO Center= -2.7D-02,  3.0D-01, -1.2D-02, r^2= 2.0D+00
+ Vector   10  Occ=2.000000D+00  E=-9.232908D-01
+              MO Center= -1.7D-01,  3.9D-01, -6.5D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.593269  1 C  s                 34     -0.319345  6 Cl s          
-    30     -0.270947  6 Cl s                 26      0.226631  6 Cl s          
-     1     -0.187797  1 C  s                  2      0.186351  1 C  s          
+     6      0.619977  1 C  s                  2      0.215642  1 C  s          
+     1     -0.201844  1 C  s                 34     -0.166476  6 Cl s          
+    21      0.164573  4 H  s                 30     -0.154602  6 Cl s          
 
- Vector   11  Occ=2.000000D+00  E=-5.972809D-01
-              MO Center= -1.7D-01,  6.1D-01, -2.0D-01, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-5.825696D-01
+              MO Center= -4.4D-01,  4.1D-01, -7.7D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.326822  1 C  px                 7      0.260484  1 C  px         
-    21      0.219068  4 H  s                 23     -0.218038  5 H  s          
-     5     -0.194749  1 C  pz                22      0.167278  4 H  s          
-    24     -0.167194  5 H  s                  9     -0.155668  1 C  pz         
+     3      0.366979  1 C  px                 7      0.307864  1 C  px         
+    21      0.224413  4 H  s                 23     -0.194992  5 H  s          
+    24     -0.189787  5 H  s                 22      0.180759  4 H  s          
+     5     -0.168431  1 C  pz         
 
- Vector   12  Occ=2.000000D+00  E=-5.867291D-01
-              MO Center=  8.4D-02,  8.2D-01,  2.9D-01, r^2= 1.7D+00
+ Vector   12  Occ=2.000000D+00  E=-5.633350D-01
+              MO Center= -2.4D-01,  7.9D-01, -3.3D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.318680  1 C  pz                 9      0.286305  1 C  pz         
-    19      0.226895  3 H  s                  3      0.177406  1 C  px         
-     7      0.158539  1 C  px         
+     5      0.292710  1 C  pz                 9      0.271019  1 C  pz         
+    20      0.231961  3 H  s                  4      0.219424  1 C  py         
+    19      0.220321  3 H  s                  8      0.216608  1 C  py         
 
- Vector   13  Occ=2.000000D+00  E=-4.733131D-01
-              MO Center=  2.1D-01, -7.1D-01,  1.7D-01, r^2= 2.4D+00
+ Vector   13  Occ=2.000000D+00  E=-4.192698D-01
+              MO Center=  4.1D-01, -1.3D+00,  6.1D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.485265  6 Cl py                36      0.393944  6 Cl py         
-    28     -0.229287  6 Cl py                 8     -0.222279  1 C  py         
-     4     -0.205857  1 C  py         
+    33      0.417887  6 Cl pz                37      0.405048  6 Cl pz         
+    32     -0.296861  6 Cl py                36     -0.293286  6 Cl py         
+    29     -0.197720  6 Cl pz         
 
- Vector   14  Occ=2.000000D+00  E=-4.299092D-01
-              MO Center=  3.0D-01, -1.1D+00,  2.6D-01, r^2= 2.0D+00
+ Vector   14  Occ=2.000000D+00  E=-4.168382D-01
+              MO Center=  5.1D-01, -1.6D+00,  7.7D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.502606  6 Cl pz                37      0.465535  6 Cl pz         
-    31      0.269715  6 Cl px                35      0.249666  6 Cl px         
-    29     -0.233638  6 Cl pz         
+    31      0.565932  6 Cl px                35      0.539181  6 Cl px         
+    27     -0.265141  6 Cl px         
 
- Vector   15  Occ=2.000000D+00  E=-4.277275D-01
-              MO Center=  2.6D-01, -1.2D+00,  1.7D-01, r^2= 1.5D+00
+ Vector   15  Occ=2.000000D+00  E=-4.162623D-01
+              MO Center=  5.0D-01, -1.5D+00,  7.5D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.506978  6 Cl px                35      0.470810  6 Cl px         
-    33     -0.278435  6 Cl pz                37     -0.258585  6 Cl pz         
-    27     -0.235551  6 Cl px         
+    32      0.423137  6 Cl py                36      0.405918  6 Cl py         
+    33      0.376574  6 Cl pz                37      0.355690  6 Cl pz         
+    28     -0.199169  6 Cl py                29     -0.175560  6 Cl pz         
 
- Vector   16  Occ=2.000000D+00  E=-3.599276D-01
-              MO Center=  7.0D-01,  2.6D+00,  1.7D+00, r^2= 4.4D-01
+ Vector   16  Occ=2.000000D+00  E=-3.088516D-01
+              MO Center=  5.3D-01,  3.9D+00,  1.8D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.581253  2 F  px                12      0.462990  2 F  px         
-    18     -0.272639  2 F  pz                14     -0.217682  2 F  pz         
+    16      0.606919  2 F  px                12      0.470656  2 F  px         
+    17     -0.200844  2 F  py                13     -0.155879  2 F  py         
 
- Vector   17  Occ=2.000000D+00  E=-3.592409D-01
-              MO Center=  7.0D-01,  2.6D+00,  1.7D+00, r^2= 4.8D-01
+ Vector   17  Occ=2.000000D+00  E=-3.088027D-01
+              MO Center=  5.3D-01,  3.9D+00,  1.8D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.465567  2 F  pz                14      0.368062  2 F  pz         
-    17     -0.369106  2 F  py                13     -0.298093  2 F  py         
-    16      0.241960  2 F  px                12      0.191561  2 F  px         
+    18      0.537330  2 F  pz                14      0.416689  2 F  pz         
+    17     -0.302269  2 F  py                13     -0.234526  2 F  py         
+    16     -0.209284  2 F  px                12     -0.162340  2 F  px         
 
- Vector   18  Occ=2.000000D+00  E=-3.323484D-01
-              MO Center=  6.0D-01,  2.2D+00,  1.5D+00, r^2= 1.9D+00
+ Vector   18  Occ=2.000000D+00  E=-3.064074D-01
+              MO Center=  5.3D-01,  3.9D+00,  1.8D+00, r^2= 5.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.458185  2 F  py                13      0.374385  2 F  py         
-     6      0.318781  1 C  s                 18      0.315238  2 F  pz         
-    20     -0.271161  3 H  s                 14      0.257881  2 F  pz         
-     9      0.238461  1 C  pz         
+    17      0.538432  2 F  py                13      0.415717  2 F  py         
+    18      0.344846  2 F  pz                14      0.266071  2 F  pz         
 
- Vector   19  Occ=0.000000D+00  E= 1.602776D-01
-              MO Center=  5.1D-02,  9.3D-03,  5.6D-02, r^2= 2.5D+00
+ Vector   19  Occ=0.000000D+00  E= 1.116037D-02
+              MO Center= -1.1D-01,  1.3D-02, -2.1D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.866874  1 C  py                36      0.705850  6 Cl py         
-     6     -0.674460  1 C  s                 34      0.402009  6 Cl s          
-     4      0.359017  1 C  py                32      0.298150  6 Cl py         
-    30      0.153319  6 Cl s          
+     6      0.490451  1 C  s                  8     -0.467152  1 C  py         
+     9      0.332329  1 C  pz                 4     -0.291159  1 C  py         
+    36     -0.287685  6 Cl py                32     -0.216207  6 Cl py         
+     5      0.213441  1 C  pz                37      0.181193  6 Cl pz         
+    20     -0.177531  3 H  s                 24     -0.160635  5 H  s          
 
- Vector   20  Occ=0.000000D+00  E= 3.091111D-01
-              MO Center= -3.7D-01,  7.8D-01, -4.7D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 1.866573D-01
+              MO Center= -4.1D-01,  1.0D+00, -2.5D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.974489  1 C  s                 24     -1.376603  5 H  s          
-    22     -1.348317  4 H  s                  9     -0.616387  1 C  pz         
-     7     -0.414980  1 C  px                 8      0.252430  1 C  py         
-    20     -0.203412  3 H  s                 30      0.167136  6 Cl s          
+     6      1.086441  1 C  s                 20     -1.026773  3 H  s          
+    24     -0.704166  5 H  s                  8      0.536467  1 C  py         
+     7     -0.287557  1 C  px                 4      0.214092  1 C  py         
+    22     -0.197230  4 H  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.483590D-01
-              MO Center= -3.4D-01,  7.8D-01, -4.8D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 2.523979D-01
+              MO Center= -8.9D-01,  5.7D-01, -6.5D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.533956  4 H  s                 24     -1.504207  5 H  s          
-     7     -1.243296  1 C  px                 9      0.747302  1 C  pz         
-     3     -0.245768  1 C  px                 8     -0.170123  1 C  py         
+    24      1.278485  5 H  s                 20     -0.776942  3 H  s          
+     7      0.737710  1 C  px                 9      0.567120  1 C  pz         
+     8      0.499575  1 C  py                 6     -0.386453  1 C  s          
+     3      0.245225  1 C  px                 5      0.185636  1 C  pz         
+     4      0.172773  1 C  py         
 
- Vector   22  Occ=0.000000D+00  E= 4.773354D-01
-              MO Center=  3.6D-01,  1.1D+00,  8.3D-01, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 2.961117D-01
+              MO Center=  3.4D-01,  5.2D-01, -1.4D+00, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.115810  3 H  s                  9     -1.092426  1 C  pz         
-     6     -0.930539  1 C  s                  7     -0.576834  1 C  px         
-     8     -0.540659  1 C  py                15     -0.361250  2 F  s          
-    24     -0.305221  5 H  s                 17      0.303291  2 F  py         
-    22     -0.302265  4 H  s                  5     -0.204740  1 C  pz         
+    22      1.875311  4 H  s                  6     -1.086204  1 C  s          
+     9      0.843347  1 C  pz                 7     -0.723427  1 C  px         
+     5      0.213826  1 C  pz                 3     -0.191977  1 C  px         
 
- Vector   23  Occ=0.000000D+00  E= 7.318447D-01
-              MO Center=  3.6D-01, -1.6D+00,  2.4D-01, r^2= 2.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.111052D-01
+              MO Center=  5.8D-01, -1.8D+00,  8.7D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.698553  6 Cl s                 34     -1.693657  6 Cl s          
-    32     -0.500618  6 Cl py                26     -0.382879  6 Cl s          
-    36      0.323608  6 Cl py                 8     -0.231532  1 C  py         
-    28      0.151217  6 Cl py         
+    30      1.760609  6 Cl s                 34     -1.640591  6 Cl s          
+    26     -0.414528  6 Cl s                 32     -0.233330  6 Cl py         
+    36      0.211114  6 Cl py                 4     -0.173829  1 C  py         
 
- Vector   24  Occ=0.000000D+00  E= 8.110018D-01
-              MO Center=  2.7D-01, -1.1D+00,  2.2D-01, r^2= 2.3D+00
+ Vector   24  Occ=0.000000D+00  E= 7.991419D-01
+              MO Center=  3.2D-01, -1.1D+00,  4.6D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.065249  6 Cl pz                37     -0.978747  6 Cl pz         
-    31      0.408873  6 Cl px                35     -0.371430  6 Cl px         
-    29     -0.307742  6 Cl pz                36     -0.261550  6 Cl py         
-    32      0.240352  6 Cl py                 9     -0.235450  1 C  pz         
-    19      0.223888  3 H  s                  5      0.186189  1 C  pz         
+    31      0.819551  6 Cl px                35     -0.745806  6 Cl px         
+    33     -0.675986  6 Cl pz                37      0.620306  6 Cl pz         
+     7     -0.386132  1 C  px                 9      0.371022  1 C  pz         
+     3      0.307049  1 C  px                21      0.295855  4 H  s          
+     5     -0.259573  1 C  pz                27     -0.238400  6 Cl px         
 
- Vector   25  Occ=0.000000D+00  E= 8.128314D-01
-              MO Center=  2.7D-01, -1.1D+00,  1.8D-01, r^2= 2.3D+00
+ Vector   25  Occ=0.000000D+00  E= 8.149396D-01
+              MO Center=  4.5D-01, -1.4D+00,  6.7D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.060485  6 Cl px                35     -0.972741  6 Cl px         
-    33     -0.441294  6 Cl pz                37      0.405439  6 Cl pz         
-    27     -0.306370  6 Cl px                 7     -0.286481  1 C  px         
-    23     -0.210176  5 H  s                 21      0.187358  4 H  s          
-     3      0.182054  1 C  px                32      0.168350  6 Cl py         
+    33      0.716605  6 Cl pz                32      0.672207  6 Cl py         
+    37     -0.670437  6 Cl pz                31      0.649068  6 Cl px         
+    36     -0.624571  6 Cl py                35     -0.607156  6 Cl px         
+    29     -0.207222  6 Cl pz                28     -0.194506  6 Cl py         
+     9     -0.187868  1 C  pz                27     -0.187683  6 Cl px         
 
- Vector   26  Occ=0.000000D+00  E= 8.706480D-01
-              MO Center=  1.7D-01, -7.1D-01,  1.1D-01, r^2= 3.1D+00
+ Vector   26  Occ=0.000000D+00  E= 8.928838D-01
+              MO Center=  3.9D-01, -1.2D+00,  5.6D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.493474  6 Cl py                34      1.269016  6 Cl s          
-    32     -1.003992  6 Cl py                 8      0.975434  1 C  py         
-    30     -0.854622  6 Cl s                 35     -0.321128  6 Cl px         
-     4     -0.316045  1 C  py                 6     -0.308753  1 C  s          
-    28      0.277717  6 Cl py                31      0.231293  6 Cl px         
+    32      0.970068  6 Cl py                36     -0.974464  6 Cl py         
+    33     -0.525425  6 Cl pz                37      0.524520  6 Cl pz         
+    35      0.407266  6 Cl px                31     -0.404234  6 Cl px         
+    34     -0.363991  6 Cl s                 30      0.351394  6 Cl s          
+    28     -0.276438  6 Cl py                21      0.207679  4 H  s          
 
- Vector   27  Occ=0.000000D+00  E= 9.603326D-01
-              MO Center=  6.5D-02,  4.1D-01,  1.6D-01, r^2= 2.6D+00
+ Vector   27  Occ=0.000000D+00  E= 9.473087D-01
+              MO Center= -1.6D-01, -6.8D-02, -6.9D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.270957  1 C  px                 9     -0.730138  1 C  pz         
-     3     -0.653544  1 C  px                35     -0.555140  6 Cl px         
-    23      0.475063  5 H  s                 21     -0.461920  4 H  s          
-     5      0.373411  1 C  pz                31      0.365823  6 Cl px         
-    37      0.324012  6 Cl pz                33     -0.215027  6 Cl pz         
+     9     -0.911441  1 C  pz                 7      0.862798  1 C  px         
+     5      0.577845  1 C  pz                 3     -0.528485  1 C  px         
+    35     -0.509015  6 Cl px                21     -0.477011  4 H  s          
+    31      0.454926  6 Cl px                37      0.455966  6 Cl pz         
+    33     -0.436897  6 Cl pz                 6      0.258444  1 C  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.854921D-01
-              MO Center= -1.2D-01,  3.3D-01, -1.6D-01, r^2= 2.4D+00
+ Vector   28  Occ=0.000000D+00  E= 1.023018D+00
+              MO Center= -3.0D-01,  6.6D-01, -6.1D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.290808  1 C  pz                 5     -0.718226  1 C  pz         
-     7      0.720411  1 C  px                37     -0.548991  6 Cl pz         
-     3     -0.420269  1 C  px                19     -0.394110  3 H  s          
-    33      0.354130  6 Cl pz                21      0.325080  4 H  s          
-    35     -0.313974  6 Cl px                23      0.312400  5 H  s          
+     9      0.722173  1 C  pz                 7      0.717641  1 C  px         
+     8     -0.662934  1 C  py                 4      0.641692  1 C  py         
+     3     -0.592581  1 C  px                34     -0.546839  6 Cl s          
+     5     -0.501863  1 C  pz                30      0.399304  6 Cl s          
+    23      0.346989  5 H  s                 36     -0.329216  6 Cl py         
 
 
  center of mass
  --------------
- x =   0.61701621 y =   0.39235764 z =   1.09195476
+ x =   0.65726029 y =   0.71845649 z =   1.46958043
 
  moments of inertia (a.u.)
  ------------------
-         813.869807220291         -56.051496704307         -44.028700727830
-         -56.051496704307         158.695340602486        -242.356676628657
-         -44.028700727830        -242.356676628657         703.744531215535
+        1538.624581592885           1.354593003093         -60.513205897307
+           1.354593003093         215.412056423431        -244.221862264926
+         -60.513205897307        -244.221862264926        1392.287169968209
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.68   1.99  0.37  1.49  1.24  1.59
-    2 F    9     9.81   1.98  0.42  2.47  1.57  3.36
-    3 H    1     0.65   0.40  0.25
-    4 H    1     0.74   0.47  0.26
-    5 H    1     0.74   0.47  0.26
-    6 Cl  17    17.39   2.00  1.96  5.91  1.10  2.96  0.91  2.55
+    1 C    6     6.35   1.99  0.39  1.25  1.22  1.51
+    2 F    9     9.98   1.98  0.41  2.48  1.61  3.50
+    3 H    1     0.68   0.31  0.37
+    4 H    1     0.67   0.45  0.22
+    5 H    1     0.67   0.35  0.32
+    6 Cl  17    17.65   2.00  1.96  5.91  1.09  2.91  0.95  2.84
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -126826,19 +88317,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -1.470343      0.000000     20.001149
-     1   0 1 0     -2.329198      0.000000     14.922830
-     1   0 0 1     -2.988616      0.000000     35.723631
+     1   1 0 0     -2.024849      0.000000     20.700031
+     1   0 1 0     -4.453361      0.000000     24.736317
+     1   0 0 1     -5.279262      0.000000     46.145414
 
-     2   2 0 0    -21.024642      0.000000     27.092950
-     2   1 1 0     -4.786265      0.000000     33.863433
-     2   1 0 1     -3.909690      0.000000     42.954998
-     2   0 2 0    -41.873288      0.000000    335.193561
-     2   0 1 1    -13.045796      0.000000    128.739440
-     2   0 0 2    -28.707220      0.000000    105.795916
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -20.472951      0.000000     35.158947
+     2   1 1 0     -5.598126      0.000000     13.122119
+     2   1 0 1     -3.302606      0.000000     62.723239
+     2   0 2 0    -77.995480      0.000000    669.682382
+     2   0 1 1    -23.186219      0.000000    146.782907
+     2   0 0 2    -31.189673      0.000000    163.450154
 
                               NWChem Gradients Module
                               -----------------------
@@ -126855,41 +88343,67 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.130938   1.275919  -0.014212   -0.005916   0.003810  -0.010387
-   2 F       1.329398   4.863009   3.290504   -0.000446   0.007181   0.000394
-   3 H       0.711096   2.306791   1.634868    0.005563  -0.003926   0.008109
-   4 H       0.750656   1.685276  -1.798960    0.001949   0.001555   0.000217
-   5 H      -2.163299   1.299453  -0.073454   -0.001449   0.000113   0.001961
-   6 Cl      0.560220  -2.458311   0.378348    0.000300  -0.008733  -0.000295
+   1 C      -0.514407   0.884374  -1.026714    0.033295  -0.068625   0.015319
+   2 F       1.006423   7.429196   3.465540    0.000653   0.006404   0.005064
+   3 H      -0.027817   3.007152   0.418675    0.022738   0.086902   0.035378
+   4 H       0.750595   0.996384  -2.710110    0.002550   0.020591  -0.028535
+   5 H      -2.724926   0.399831  -1.933996   -0.074043  -0.006442  -0.052747
+   6 Cl      0.984165  -3.049180   1.490663    0.014808  -0.038831   0.025522
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
-string: finished bead   8 energy=       -595.650872
- string: running bead                     9
+ string: finished bead   5 energy=       -595.501862
+ string: running bead                     6
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.56990943    0.85905949   -1.20359472     2.000
+     2    1.57154885    8.56133782    4.10152139     1.720
+     3    0.22972742    3.41906037    0.61798025     1.300
+     4    0.75092029    0.99633551   -2.70934431     1.300
+     5   -3.09667959   -0.06094840   -2.34324549     1.300
+     6    1.51020568   -4.00689515    1.73816081     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     22,     0 )       0
+    4 (     12,     0 )       0
+    5 (     21,     0 )       0
+    6 (     30,     0 )       0
+ number of -cosmo- surface points =      143
+ molecular surface =    142.632 angstrom**2
+ molecular volume  =     85.695 angstrom**3
+ G(cav/disp)       =      1.573 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -126898,31 +88412,6 @@ string: finished bead   8 energy=       -595.650872
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.13053480    1.27521814   -0.01328897     2.000
-     2    1.76009860    4.59388334    3.95099083     1.720
-     3    0.69220246    2.30806092    1.60703868     1.300
-     4    0.73369981    1.67994708   -1.80516886     1.300
-     5   -2.16067583    1.30356126   -0.09110800     1.300
-     6    0.61501960   -2.34521076    0.46799365     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   195 )     195
-    2 (     29,   494 )     494
-    3 (      0,     0 )       0
-    4 (     11,   169 )     169
-    5 (     16,   161 )     161
-    6 (     28,   459 )     459
- number of -cosmo- surface points =      105
- molecular surface =     92.836 angstrom**2
- molecular volume  =     57.289 angstrom**3
- G(cav/disp)       =      1.324 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -126958,7 +88447,7 @@ string: finished bead   8 energy=       -595.650872
 
 
 
- Forming initial guess at     278.7s
+ Forming initial guess at     279.5s
 
 
  Loading old vectors from job with title :
@@ -126966,7 +88455,7 @@ string: finished bead   8 energy=       -595.650872
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     278.7s
+ Starting SCF solution at     279.5s
 
 
 
@@ -126979,289 +88468,279 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 109 long, buffer is 105
-rtdb_seq_get: "cosmo:qrawe" is 109 long, buffer is 105
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.818D+04 #integrals = 1.770D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6523031811  2.09D-03  7.53D-04    273.4
-                 2     -595.6523027708  5.98D-05  4.30D-05    273.5
-                 3     -595.6523031566  8.62D-06  6.26D-06    273.6
-                 4     -595.6523032505  1.91D-06  7.89D-07    273.7
-                 5     -595.6523031355  7.35D-07  4.61D-07    273.7
+                 1     -595.3533986778  3.70D-02  1.37D-02    279.5
+                 2     -595.3535159664  1.80D-03  8.35D-04    279.7
+                 3     -595.3535173698  4.00D-04  2.25D-04    280.0
+                 4     -595.3535174379  1.15D-04  7.77D-05    280.2
+                 5     -595.3535174410  3.65D-05  2.61D-05    280.5
+                 6     -595.3535174356  1.21D-05  8.73D-06    280.7
+                 7     -595.3535174245  4.06D-06  2.91D-06    280.9
+                 8     -595.3535174379  1.36D-06  9.60D-07    281.0
+                 9     -595.3535174370  4.68D-07  3.11D-07    281.1
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6523031355
- (electrostatic) solvation energy =       595.6523031355 (******** kcal/mol)
+                 sol phase energy =      -595.3535174370
+ (electrostatic) solvation energy =       595.3535174370 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.652303135489
-      One-electron energy =  -1005.079045321075
-      Two-electron energy =    320.371704156106
- Nuclear repulsion energy =     82.595126952296
-             COSMO energy =      6.459911077183
+         Total SCF energy =   -595.353517437025
+      One-electron energy =   -944.353619265009
+      Two-electron energy =    290.896148370642
+ Nuclear repulsion energy =     52.144408413029
+             COSMO energy =      5.959545044312
 
-        Time for solution =      0.4s
+        Time for solution =      1.6s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0756
-    2  -25.8139
-    3  -11.2188
-    4  -10.4683
-    5   -7.9320
-    6   -7.9288
-    7   -7.9287
-    8   -1.2387
-    9   -1.0818
-   10   -0.9079
-   11   -0.6013
-   12   -0.5942
-   13   -0.4844
-   14   -0.4336
-   15   -0.4325
-   16   -0.3489
-   17   -0.3488
-   18   -0.3296
-   19    0.1649
-   20    0.3091
-   21    0.3447
-   22    0.4605
-   23    0.7302
-   24    0.8090
-   25    0.8096
-   26    0.8643
-   27    0.9546
-   28    0.9783
+    1 -103.9969
+    2  -25.7461
+    3  -11.3929
+    4  -10.3855
+    5   -7.8486
+    6   -7.8482
+    7   -7.8481
+    8   -1.1936
+    9   -0.9598
+   10   -0.9300
+   11   -0.5762
+   12   -0.5123
+   13   -0.3798
+   14   -0.3789
+   15   -0.3767
+   16   -0.3025
+   17   -0.3025
+   18   -0.3020
+   19   -0.0288
+   20    0.0667
+   21    0.1590
+   22    0.3031
+   23    0.7108
+   24    0.8257
+   25    0.8314
+   26    0.8528
+   27    0.9015
+   28    0.9923
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.238732D+00
-              MO Center=  9.3D-01,  2.4D+00,  2.1D+00, r^2= 3.8D-01
+ Vector    8  Occ=2.000000D+00  E=-1.193571D+00
+              MO Center=  8.3D-01,  4.5D+00,  2.2D+00, r^2= 3.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.826064  2 F  s                 10     -0.253046  2 F  s          
-    11      0.230077  2 F  s          
+    15      0.843282  2 F  s                 10     -0.254358  2 F  s          
+    11      0.224357  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.081807D+00
-              MO Center=  2.2D-01, -7.4D-01,  1.7D-01, r^2= 1.3D+00
+ Vector    9  Occ=2.000000D+00  E=-9.598376D-01
+              MO Center=  7.5D-01, -2.0D+00,  8.3D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.509350  6 Cl s                 34      0.412822  6 Cl s          
-    26     -0.405612  6 Cl s                  6      0.310942  1 C  s          
+    30      0.547271  6 Cl s                 34      0.544677  6 Cl s          
+    26     -0.455146  6 Cl s          
 
- Vector   10  Occ=2.000000D+00  E=-9.078560D-01
-              MO Center= -9.9D-03,  2.8D-01,  8.6D-03, r^2= 2.0D+00
+ Vector   10  Occ=2.000000D+00  E=-9.300237D-01
+              MO Center= -6.8D-02,  3.7D-01, -8.4D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.591450  1 C  s                 34     -0.331206  6 Cl s          
-    30     -0.283355  6 Cl s                 26      0.235217  6 Cl s          
-     1     -0.185791  1 C  s                  2      0.183096  1 C  s          
+     6      0.604402  1 C  s                  2      0.230836  1 C  s          
+    21      0.210747  4 H  s                  1     -0.202862  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.012666D-01
-              MO Center= -1.6D-01,  5.9D-01, -1.9D-01, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-5.762105D-01
+              MO Center= -5.7D-01,  4.0D-01, -7.5D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.321254  1 C  px                 7      0.260140  1 C  px         
-    21      0.218772  4 H  s                 23     -0.212109  5 H  s          
-     5     -0.202406  1 C  pz                 9     -0.165130  1 C  pz         
-    22      0.162910  4 H  s                 24     -0.158761  5 H  s          
+     3      0.341197  1 C  px                 7      0.290660  1 C  px         
+     6     -0.286507  1 C  s                 21      0.220585  4 H  s          
+     5     -0.217509  1 C  pz                24     -0.192863  5 H  s          
+    22      0.167572  4 H  s                  9     -0.157892  1 C  pz         
+    23     -0.152774  5 H  s          
 
- Vector   12  Occ=2.000000D+00  E=-5.942055D-01
-              MO Center=  5.9D-02,  7.4D-01,  2.4D-01, r^2= 1.6D+00
+ Vector   12  Occ=2.000000D+00  E=-5.123078D-01
+              MO Center= -3.1D-01,  7.9D-01, -4.1D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.317655  1 C  pz                 9      0.283470  1 C  pz         
-    19      0.230077  3 H  s                  3      0.187538  1 C  px         
-     7      0.166271  1 C  px         
+     9      0.286482  1 C  pz                 5      0.265985  1 C  pz         
+    20      0.256595  3 H  s                  8      0.245130  1 C  py         
+     4      0.207757  1 C  py                19      0.180218  3 H  s          
+     7      0.165767  1 C  px                24     -0.156938  5 H  s          
 
- Vector   13  Occ=2.000000D+00  E=-4.844047D-01
-              MO Center=  2.2D-01, -6.8D-01,  1.9D-01, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.797726D-01
+              MO Center=  8.0D-01, -2.1D+00,  9.2D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.480921  6 Cl py                36      0.372976  6 Cl py         
-     8     -0.236420  1 C  py                28     -0.226667  6 Cl py         
-     4     -0.224859  1 C  py         
+    35      0.501266  6 Cl px                31      0.488413  6 Cl px         
+    27     -0.232309  6 Cl px                37     -0.220615  6 Cl pz         
+    33     -0.213589  6 Cl pz                36      0.176257  6 Cl py         
+    32      0.169664  6 Cl py         
 
- Vector   14  Occ=2.000000D+00  E=-4.335770D-01
-              MO Center=  3.2D-01, -1.0D+00,  2.9D-01, r^2= 1.9D+00
+ Vector   14  Occ=2.000000D+00  E=-3.788609D-01
+              MO Center=  7.9D-01, -2.1D+00,  9.1D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.502372  6 Cl pz                37      0.461064  6 Cl pz         
-    31      0.266150  6 Cl px                35      0.244208  6 Cl px         
-    29     -0.232831  6 Cl pz         
+    37      0.524492  6 Cl pz                33      0.509428  6 Cl pz         
+    29     -0.242536  6 Cl pz                35      0.180007  6 Cl px         
+    31      0.173789  6 Cl px         
 
- Vector   15  Occ=2.000000D+00  E=-4.325227D-01
-              MO Center=  2.8D-01, -1.1D+00,  2.1D-01, r^2= 1.5D+00
+ Vector   15  Occ=2.000000D+00  E=-3.767216D-01
+              MO Center=  7.6D-01, -2.0D+00,  8.7D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.505782  6 Cl px                35      0.465010  6 Cl px         
-    33     -0.280995  6 Cl pz                37     -0.258351  6 Cl pz         
-    27     -0.234363  6 Cl px         
+    36      0.519343  6 Cl py                32      0.498512  6 Cl py         
+    28     -0.238120  6 Cl py                35     -0.214020  6 Cl px         
+    31     -0.205352  6 Cl px         
 
- Vector   16  Occ=2.000000D+00  E=-3.488565D-01
-              MO Center=  9.3D-01,  2.4D+00,  2.1D+00, r^2= 4.3D-01
+ Vector   16  Occ=2.000000D+00  E=-3.025300D-01
+              MO Center=  8.3D-01,  4.5D+00,  2.2D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.592117  2 F  px                12      0.470492  2 F  px         
-    18     -0.253362  2 F  pz                14     -0.201561  2 F  pz         
+    16      0.532638  2 F  px                12      0.411535  2 F  px         
+    17     -0.293318  2 F  py                18      0.235579  2 F  pz         
+    13     -0.226633  2 F  py                14      0.182014  2 F  pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.487649D-01
-              MO Center=  9.3D-01,  2.4D+00,  2.1D+00, r^2= 4.3D-01
+ Vector   17  Occ=2.000000D+00  E=-3.025277D-01
+              MO Center=  8.3D-01,  4.5D+00,  2.2D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.482383  2 F  py                18     -0.396540  2 F  pz         
-    13      0.384172  2 F  py                14     -0.314255  2 F  pz         
-    16     -0.157683  2 F  px         
+    18      0.495251  2 F  pz                14      0.382649  2 F  pz         
+    16     -0.350581  2 F  px                12     -0.270874  2 F  px         
+    17     -0.238859  2 F  py                13     -0.184557  2 F  py         
 
- Vector   18  Occ=2.000000D+00  E=-3.296272D-01
-              MO Center=  8.4D-01,  2.2D+00,  1.9D+00, r^2= 1.4D+00
+ Vector   18  Occ=2.000000D+00  E=-3.020139D-01
+              MO Center=  8.3D-01,  4.5D+00,  2.2D+00, r^2= 4.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.401417  2 F  pz                17      0.386173  2 F  py         
-    14      0.327783  2 F  pz                13      0.314752  2 F  py         
-    20     -0.315126  3 H  s                  6      0.307763  1 C  s          
-     9      0.213921  1 C  pz                16      0.181620  2 F  px         
+    17      0.530904  2 F  py                13      0.409849  2 F  py         
+    18      0.352613  2 F  pz                14      0.272202  2 F  pz         
 
- Vector   19  Occ=0.000000D+00  E= 1.649300D-01
-              MO Center=  7.2D-02, -3.5D-02,  7.9D-02, r^2= 2.5D+00
+ Vector   19  Occ=0.000000D+00  E=-2.883226D-02
+              MO Center= -2.8D-01,  4.3D-01, -3.9D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.877693  1 C  py                 6     -0.782878  1 C  s          
-    36      0.759403  6 Cl py                34      0.463190  6 Cl s          
-     4      0.343894  1 C  py                32      0.303630  6 Cl py         
-     7     -0.159895  1 C  px                35     -0.155497  6 Cl px         
+     6      0.448355  1 C  s                  8     -0.372770  1 C  py         
+    20     -0.352635  3 H  s                  9      0.321666  1 C  pz         
+    24     -0.275488  5 H  s                  4     -0.246899  1 C  py         
+     5      0.229126  1 C  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.091482D-01
-              MO Center= -3.8D-01,  7.8D-01, -4.7D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 6.665204D-02
+              MO Center= -3.4D-01,  9.7D-01, -3.3D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.963530  1 C  s                 24     -1.380681  5 H  s          
-    22     -1.353165  4 H  s                  9     -0.633916  1 C  pz         
-     7     -0.426380  1 C  px                 8      0.265583  1 C  py         
-    20     -0.190642  3 H  s                 30      0.176095  6 Cl s          
+    20      0.684293  3 H  s                  6     -0.517978  1 C  s          
+     8     -0.495624  1 C  py                24      0.421906  5 H  s          
+     4     -0.278697  1 C  py                 7      0.265932  1 C  px         
+    19      0.181064  3 H  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.446937D-01
-              MO Center= -3.5D-01,  7.7D-01, -4.9D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 1.589659D-01
+              MO Center= -9.4D-01,  4.2D-01, -8.0D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.529548  4 H  s                 24     -1.500461  5 H  s          
-     7     -1.241078  1 C  px                 9      0.745006  1 C  pz         
-     3     -0.244098  1 C  px                 8     -0.165483  1 C  py         
+    24      0.959110  5 H  s                  7      0.540194  1 C  px         
+    20     -0.534973  3 H  s                  9      0.431348  1 C  pz         
+     8      0.384022  1 C  py                 6     -0.300946  1 C  s          
+     3      0.259455  1 C  px                 5      0.198010  1 C  pz         
+     4      0.191187  1 C  py                23      0.165657  5 H  s          
 
- Vector   22  Occ=0.000000D+00  E= 4.605157D-01
-              MO Center=  3.5D-01,  1.2D+00,  8.1D-01, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 3.031344D-01
+              MO Center=  4.2D-01,  5.3D-01, -1.5D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.041736  3 H  s                  9     -1.080639  1 C  pz         
-     6     -0.900881  1 C  s                  7     -0.568680  1 C  px         
-     8     -0.526863  1 C  py                22     -0.316484  4 H  s          
-    24     -0.314484  5 H  s                 15     -0.270408  2 F  s          
-     5     -0.212113  1 C  pz                17      0.209540  2 F  py         
+    22      2.042225  4 H  s                  6     -1.324243  1 C  s          
+     9      0.815246  1 C  pz                 7     -0.759273  1 C  px         
+     3     -0.197376  1 C  px                 5      0.193099  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.302026D-01
-              MO Center=  4.0D-01, -1.6D+00,  3.0D-01, r^2= 2.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.107665D-01
+              MO Center=  6.7D-01, -1.8D+00,  7.1D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34     -1.715547  6 Cl s                 30      1.697345  6 Cl s          
-    32     -0.503320  6 Cl py                26     -0.379884  6 Cl s          
-    36      0.305760  6 Cl py                 8     -0.257496  1 C  py         
-    28      0.152318  6 Cl py         
+    30      1.733224  6 Cl s                 34     -1.590846  6 Cl s          
+    26     -0.415687  6 Cl s                  4     -0.278583  1 C  py         
+     5      0.181372  1 C  pz         
 
- Vector   24  Occ=0.000000D+00  E= 8.090027D-01
-              MO Center=  3.0D-01, -1.1D+00,  2.5D-01, r^2= 2.3D+00
+ Vector   24  Occ=0.000000D+00  E= 8.257461D-01
+              MO Center=  3.3D-01, -1.1D+00,  3.7D-01, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.038603  6 Cl pz                37     -0.958441  6 Cl pz         
-    31      0.461013  6 Cl px                35     -0.420747  6 Cl px         
-    36     -0.306743  6 Cl py                29     -0.299468  6 Cl pz         
-    32      0.290583  6 Cl py                19      0.217122  3 H  s          
-     9     -0.215406  1 C  pz                 5      0.164091  1 C  pz         
+    33      0.781931  6 Cl pz                37     -0.708036  6 Cl pz         
+     7      0.613606  1 C  px                 9     -0.550689  1 C  pz         
+    31     -0.463370  6 Cl px                35      0.424750  6 Cl px         
+     3     -0.397058  1 C  px                21     -0.398510  4 H  s          
+     6      0.282440  1 C  s                 32     -0.278167  6 Cl py         
 
- Vector   25  Occ=0.000000D+00  E= 8.095676D-01
-              MO Center=  2.9D-01, -1.0D+00,  2.2D-01, r^2= 2.3D+00
+ Vector   25  Occ=0.000000D+00  E= 8.313678D-01
+              MO Center=  5.9D-01, -1.6D+00,  5.7D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.038624  6 Cl px                35     -0.957544  6 Cl px         
-    33     -0.503121  6 Cl pz                37      0.464440  6 Cl pz         
-    27     -0.299550  6 Cl px                 7     -0.258806  1 C  px         
-    23     -0.203236  5 H  s                 21      0.188656  4 H  s          
-     3      0.170655  1 C  px                32      0.157549  6 Cl py         
+    32      0.782529  6 Cl py                36     -0.691563  6 Cl py         
+    31     -0.609831  6 Cl px                35      0.547663  6 Cl px         
+     5      0.410971  1 C  pz                30     -0.402454  6 Cl s          
+     9     -0.395623  1 C  pz                34      0.393329  6 Cl s          
+     4     -0.364546  1 C  py                 8      0.249332  1 C  py         
 
- Vector   26  Occ=0.000000D+00  E= 8.643250D-01
-              MO Center=  2.0D-01, -7.2D-01,  1.6D-01, r^2= 2.9D+00
+ Vector   26  Occ=0.000000D+00  E= 8.527863D-01
+              MO Center=  7.6D-01, -2.0D+00,  8.6D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.520815  6 Cl py                34      1.335659  6 Cl s          
-     8      0.997142  1 C  py                32     -0.997373  6 Cl py         
-    30     -0.874149  6 Cl s                 35     -0.361662  6 Cl px         
-     6     -0.347580  1 C  s                  4     -0.307963  1 C  py         
-    28      0.276547  6 Cl py                37     -0.269885  6 Cl pz         
+    31      0.734994  6 Cl px                32      0.712377  6 Cl py         
+    35     -0.684370  6 Cl px                36     -0.662404  6 Cl py         
+    33      0.658482  6 Cl pz                37     -0.613073  6 Cl pz         
+    27     -0.213098  6 Cl px                28     -0.206599  6 Cl py         
+    29     -0.190912  6 Cl pz                 9     -0.154673  1 C  pz         
 
- Vector   27  Occ=0.000000D+00  E= 9.546162D-01
-              MO Center=  6.6D-02,  4.3D-01,  1.6D-01, r^2= 2.6D+00
+ Vector   27  Occ=0.000000D+00  E= 9.015312D-01
+              MO Center=  1.4D-01, -6.9D-01,  1.1D-01, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.266945  1 C  px                 9     -0.737662  1 C  pz         
-     3     -0.653347  1 C  px                35     -0.557165  6 Cl px         
-    23      0.473098  5 H  s                 21     -0.467640  4 H  s          
-     5      0.378918  1 C  pz                31      0.352178  6 Cl px         
-    37      0.326570  6 Cl pz                33     -0.206770  6 Cl pz         
+     9      0.822540  1 C  pz                 7     -0.715759  1 C  px         
+    31     -0.591241  6 Cl px                33      0.572774  6 Cl pz         
+    35      0.573285  6 Cl px                37     -0.549504  6 Cl pz         
+     5     -0.479170  1 C  pz                21      0.458862  4 H  s          
+     3      0.394098  1 C  px                 6     -0.310257  1 C  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.783210D-01
-              MO Center= -1.1D-01,  3.6D-01, -1.4D-01, r^2= 2.4D+00
+ Vector   28  Occ=0.000000D+00  E= 9.923040D-01
+              MO Center= -4.0D-01,  5.4D-01, -5.1D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.330402  1 C  pz                 7      0.744434  1 C  px         
-     5     -0.715242  1 C  pz                37     -0.539332  6 Cl pz         
-    19     -0.430936  3 H  s                  3     -0.412754  1 C  px         
-    33      0.327601  6 Cl pz                21      0.315411  4 H  s          
-    23      0.307891  5 H  s                 35     -0.301764  6 Cl px         
+    24      0.891861  5 H  s                  7      0.844120  1 C  px         
+    20     -0.842875  3 H  s                  8      0.819696  1 C  py         
+     9      0.642371  1 C  pz                 4     -0.581153  1 C  py         
+     3     -0.557324  1 C  px                 5     -0.472040  1 C  pz         
+    19      0.432923  3 H  s                 23     -0.412399  5 H  s          
 
 
  center of mass
  --------------
- x =   0.76298147 y =   0.37545197 z =   1.31868066
+ x =   1.06819527 y =   0.53967312 z =   1.73634038
 
  moments of inertia (a.u.)
  ------------------
-         803.139774913217         -81.430735144941         -72.774260226063
-         -81.430735144941         228.013823046035        -272.649950017273
-         -72.774260226063        -272.649950017273         650.837168116097
+        2203.446471904665          -0.099652774020         -99.927722313218
+          -0.099652774020         310.087908125836        -346.071613225970
+         -99.927722313218        -346.071613225970        2017.634651199607
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.70   1.99  0.37  1.51  1.24  1.60
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.38
-    3 H    1     0.68   0.42  0.27
-    4 H    1     0.73   0.47  0.26
-    5 H    1     0.73   0.47  0.26
-    6 Cl  17    17.32   2.00  1.96  5.91  1.10  2.97  0.90  2.48
+    1 C    6     6.22   1.99  0.42  1.14  1.27  1.41
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.51
+    3 H    1     0.60   0.20  0.39
+    4 H    1     0.65   0.48  0.17
+    5 H    1     0.62   0.25  0.37
+    6 Cl  17    17.92   2.00  1.96  5.91  1.05  2.92  0.99  3.09
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -127270,19 +88749,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -1.893132      0.000000     24.778238
-     1   0 1 0     -2.443249      0.000000     14.419245
-     1   0 0 1     -3.704416      0.000000     43.145838
+     1   1 0 0     -3.540198      0.000000     34.281948
+     1   0 1 0     -3.527958      0.000000     18.443627
+     1   0 0 1     -6.966762      0.000000     54.806248
 
-     2   2 0 0    -22.147304      0.000000     40.099974
-     2   1 1 0     -6.415017      0.000000     47.266115
-     2   1 0 1     -6.269622      0.000000     67.475437
-     2   0 2 0    -39.754378      0.000000    303.039834
-     2   0 1 1    -15.320242      0.000000    145.151387
-     2   0 0 2    -33.055678      0.000000    150.066832
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -22.373935      0.000000     73.155013
+     2   1 1 0     -7.285571      0.000000     17.004878
+     2   1 0 1     -6.492678      0.000000    112.115722
+     2   0 2 0   -103.628017      0.000000    949.721368
+     2   0 1 1    -28.737705      0.000000    190.984470
+     2   0 0 2    -36.591396      0.000000    224.667837
 
                               NWChem Gradients Module
                               -----------------------
@@ -127299,129 +88775,1418 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.130535   1.275218  -0.013289   -0.003535  -0.001957  -0.007894
-   2 F       1.760099   4.593883   3.950991    0.002285   0.008019   0.006265
-   3 H       0.692202   2.308061   1.607039    0.002166  -0.001852   0.002581
-   4 H       0.733700   1.679947  -1.805169    0.000456   0.000235  -0.000033
-   5 H      -2.160676   1.303561  -0.091108   -0.000940  -0.000029   0.000458
-   6 Cl      0.615020  -2.345211   0.467994   -0.000432  -0.004416  -0.001377
+   1 C      -0.569909   0.859059  -1.203595    0.075225  -0.085746  -0.015340
+   2 F       1.571549   8.561338   4.101521    0.000333   0.001217   0.000805
+   3 H       0.229727   3.419060   0.617980    0.028496   0.084241   0.040057
+   4 H       0.750920   0.996336  -2.709344   -0.018717   0.017702   0.006071
+   5 H      -3.096680  -0.060948  -2.343245   -0.084098  -0.022173  -0.053337
+   6 Cl      1.510206  -4.006895   1.738161   -0.001240   0.004760   0.021745
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
-string: finished bead   9 energy=       -595.652303
- string: gmax,grms,xrms,xmax=   4.8250597153736731E-002   1.1467292231254837E-002   1.2697633724708208E-003   1.7654651043932056E-002
-@zts    10   0.001270   0.017655   -595.7626426   -595.6384689   -595.6466434   -595.6384689   -595.6813481    279.5
+ string: finished bead   6 energy=       -595.353517
+ string: running bead                     7
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.53499525    0.76594559   -1.22201420     2.000
+     2    1.92225489    9.82432527    4.90523246     1.720
+     3    0.37360325    3.80064879    0.94475401     1.300
+     4    0.74732599    0.99646612   -2.71622196     1.300
+     5   -3.40840437   -0.07911339   -2.84669598     1.300
+     6    1.99348799   -4.95748300    2.43588077     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     27,     0 )       0
+    2 (     32,     0 )       0
+    3 (     24,     0 )       0
+    4 (     14,     0 )       0
+    5 (     23,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      152
+ molecular surface =    153.652 angstrom**2
+ molecular volume  =     92.038 angstrom**3
+ G(cav/disp)       =      1.628 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     281.3s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     281.3s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.2369897103  1.78D-02  5.73D-03    281.4
+                 2     -595.2370221657  1.01D-03  8.41D-04    281.5
+                 3     -595.2370227955  4.79D-04  3.93D-04    281.8
+                 4     -595.2370229270  2.40D-04  1.95D-04    282.0
+                 5     -595.2370229677  1.22D-05  8.09D-06    282.3
+                 6     -595.2370229645  2.90D-06  1.93D-06    282.5
+                 7     -595.2370229673  8.72D-07  4.94D-07    282.6
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.2370229673
+ (electrostatic) solvation energy =       595.2370229673 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.237022967338
+      One-electron energy =   -929.741954360357
+      Two-electron energy =    283.844676783479
+ Nuclear repulsion energy =     44.603351531934
+             COSMO energy =      6.056903077606
+
+        Time for solution =      1.3s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9803
+    2  -25.7448
+    3  -11.3800
+    4  -10.3696
+    5   -7.8326
+    6   -7.8325
+    7   -7.8325
+    8   -1.1928
+    9   -0.9475
+   10   -0.9163
+   11   -0.5383
+   12   -0.4465
+   13   -0.3696
+   14   -0.3694
+   15   -0.3685
+   16   -0.3017
+   17   -0.3017
+   18   -0.3017
+   19   -0.0642
+   20    0.0394
+   21    0.0931
+   22    0.3112
+   23    0.7231
+   24    0.8306
+   25    0.8555
+   26    0.8649
+   27    0.8849
+   28    0.9874
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.192822D+00
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843395  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224248  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.474906D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 8.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.563715  6 Cl s                 30      0.554825  6 Cl s          
+    26     -0.464959  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.162996D-01
+              MO Center= -3.9D-02,  4.5D-01, -9.7D-01, r^2= 8.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.598716  1 C  s                  2      0.238542  1 C  s          
+    21      0.233856  4 H  s                  1     -0.204809  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.382541D-01
+              MO Center= -5.3D-01,  4.1D-01, -6.6D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.405098  1 C  s                  3     -0.305759  1 C  px         
+     5      0.261944  1 C  pz                 7     -0.262367  1 C  px         
+    21     -0.217623  4 H  s                  9      0.202510  1 C  pz         
+    24      0.181453  5 H  s                 22     -0.179903  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-4.465094D-01
+              MO Center= -4.5D-01,  6.9D-01, -5.3D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.293676  1 C  pz                20      0.268676  3 H  s          
+    24     -0.247103  5 H  s                  5      0.242474  1 C  pz         
+     8      0.224111  1 C  py                 7      0.213066  1 C  px         
+     4      0.172266  1 C  py                 3      0.160860  1 C  px         
+    19      0.151757  3 H  s                 23     -0.151833  5 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-3.696037D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.433355  6 Cl pz                33      0.411700  6 Cl pz         
+    35     -0.386804  6 Cl px                31     -0.368265  6 Cl px         
+    29     -0.196913  6 Cl pz                27      0.176053  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-3.694447D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.351297  6 Cl py                32      0.334435  6 Cl py         
+    35      0.332426  6 Cl px                37      0.322748  6 Cl pz         
+    31      0.316419  6 Cl px                33      0.307204  6 Cl pz         
+    28     -0.159884  6 Cl py                27     -0.151277  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.684936D-01
+              MO Center=  1.0D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.461294  6 Cl py                32      0.437199  6 Cl py         
+    35     -0.279026  6 Cl px                31     -0.265070  6 Cl px         
+    37     -0.215128  6 Cl pz                28     -0.209231  6 Cl py         
+    33     -0.203109  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.017104D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.409267  2 F  pz                16      0.379199  2 F  px         
+    17     -0.337881  2 F  py                14      0.316017  2 F  pz         
+    12      0.292801  2 F  px                13     -0.260899  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.017100D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.517124  2 F  px                12      0.399302  2 F  px         
+    18     -0.378320  2 F  pz                14     -0.292123  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.016742D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.544391  2 F  py                13      0.420326  2 F  py         
+    18      0.338854  2 F  pz                14      0.261628  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-6.415625D-02
+              MO Center= -3.6D-01,  9.3D-01, -2.6D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.529855  3 H  s                  6     -0.427944  1 C  s          
+    24      0.373833  5 H  s                  9     -0.223033  1 C  pz         
+     8      0.220481  1 C  py                19      0.209715  3 H  s          
+     5     -0.183760  1 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 3.939310D-02
+              MO Center= -2.2D-01,  7.2D-01, -4.3D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.611009  1 C  py                20     -0.451144  3 H  s          
+     4      0.365767  1 C  py                 7     -0.247743  1 C  px         
+    24     -0.172667  5 H  s                  6      0.168567  1 C  s          
+
+ Vector   21  Occ=0.000000D+00  E= 9.312878D-02
+              MO Center= -9.7D-01,  3.7D-01, -9.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.773581  5 H  s                  7      0.471813  1 C  px         
+     9      0.379786  1 C  pz                20     -0.367003  3 H  s          
+     3      0.278119  1 C  px                 8      0.218129  1 C  py         
+     5      0.213959  1 C  pz                 6     -0.209856  1 C  s          
+    23      0.193746  5 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 3.112211D-01
+              MO Center=  4.3D-01,  5.3D-01, -1.5D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      2.088679  4 H  s                  6     -1.385350  1 C  s          
+     9      0.835897  1 C  pz                 7     -0.726549  1 C  px         
+     5      0.197749  1 C  pz                 3     -0.190441  1 C  px         
+
+ Vector   23  Occ=0.000000D+00  E= 7.230594D-01
+              MO Center=  9.6D-01, -2.4D+00,  1.2D+00, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.805882  6 Cl s                 34     -1.663321  6 Cl s          
+    26     -0.431772  6 Cl s                  4     -0.185964  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.306052D-01
+              MO Center=  7.6D-01, -2.0D+00,  8.8D-01, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.819886  6 Cl py                36     -0.742282  6 Cl py         
+    33     -0.490572  6 Cl pz                37      0.443918  6 Cl pz         
+     4     -0.426660  1 C  py                31     -0.389659  6 Cl px         
+    35      0.352942  6 Cl px                30     -0.341553  6 Cl s          
+     5      0.334396  1 C  pz                 8      0.327415  1 C  py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.554505D-01
+              MO Center=  5.8D-01, -1.6D+00,  6.3D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.713157  6 Cl px                33     -0.709666  6 Cl pz         
+    35     -0.659038  6 Cl px                37      0.656057  6 Cl pz         
+     7     -0.588438  1 C  px                 9      0.568035  1 C  pz         
+    21      0.368011  4 H  s                  3      0.362214  1 C  px         
+     5     -0.297995  1 C  pz                 6     -0.290671  1 C  s          
+
+ Vector   26  Occ=0.000000D+00  E= 8.648923D-01
+              MO Center=  1.0D+00, -2.6D+00,  1.3D+00, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.753255  6 Cl py                33      0.710659  6 Cl pz         
+    36     -0.700016  6 Cl py                31      0.686533  6 Cl px         
+    37     -0.660393  6 Cl pz                35     -0.637977  6 Cl px         
+    28     -0.218570  6 Cl py                29     -0.206213  6 Cl pz         
+    27     -0.199212  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 8.849257D-01
+              MO Center=  1.7D-01, -7.2D-01,  1.1D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     -0.803349  1 C  pz                 7      0.796713  1 C  px         
+    31      0.607693  6 Cl px                35     -0.571370  6 Cl px         
+    21     -0.504391  4 H  s                  3     -0.469098  1 C  px         
+     5      0.424851  1 C  pz                33     -0.424897  6 Cl pz         
+    37      0.398834  6 Cl pz                 6      0.392580  1 C  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.873949D-01
+              MO Center=  6.9D-02, -4.1D-01, -1.4D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.823848  1 C  py                 8     -0.787727  1 C  py         
+    32      0.511685  6 Cl py                36     -0.511164  6 Cl py         
+    33     -0.352476  6 Cl pz                37      0.351834  6 Cl pz         
+     3     -0.331182  1 C  px                 7      0.297898  1 C  px         
+    30      0.290139  6 Cl s                 34     -0.282340  6 Cl s          
+
+
+ center of mass
+ --------------
+ x =   1.41329769 y =   0.39476682 z =   2.30542651
+
+ moments of inertia (a.u.)
+ ------------------
+        3037.297235687613          27.759501744690        -140.087665508333
+          27.759501744690         419.561276914744        -420.363255485408
+        -140.087665508333        -420.363255485408        2792.155614197671
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.19   1.99  0.43  1.08  1.33  1.35
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.52   0.14  0.37
+    4 H    1     0.67   0.50  0.17
+    5 H    1     0.63   0.20  0.44
+    6 Cl  17    17.99   2.00  1.96  5.91  1.04  2.93  1.00  3.15
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -4.471066      0.000000     45.692143
+     1   0 1 0     -3.086577      0.000000     13.455392
+     1   0 0 1     -8.632944      0.000000     73.606816
+
+     2   2 0 0    -24.857242      0.000000    114.846094
+     2   1 1 0     -8.151809      0.000000      1.933715
+     2   1 0 1    -10.806910      0.000000    179.360629
+     2   0 2 0   -134.253353      0.000000   1305.423314
+     2   0 1 1    -35.266808      0.000000    223.919444
+     2   0 0 2    -45.924660      0.000000    342.755518
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.534995   0.765946  -1.222014    0.082675  -0.066540   0.000739
+   2 F       1.922255   9.824325   4.905232    0.000046   0.000143   0.000123
+   3 H       0.373603   3.800649   0.944754    0.018568   0.067109   0.031776
+   4 H       0.747326   0.996466  -2.716222   -0.027602   0.013787   0.018003
+   5 H      -3.408404  -0.079113  -2.846696   -0.074724  -0.011870  -0.052692
+   6 Cl      1.993488  -4.957483   2.435881    0.001038  -0.002629   0.002052
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   7 energy=       -595.237023
+ string: running bead                     8
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.53182335    0.75140840   -1.22211409     2.000
+     2    2.32721773   11.06486348    5.72162273     1.720
+     3    0.50358995    4.20993804    1.21629561     1.300
+     4    0.69843444    1.03683404   -2.82500712     1.300
+     5   -3.73168317   -0.19197943   -3.38338431     1.300
+     6    2.38760702   -5.87947393    3.11490830     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     27,     0 )       0
+    2 (     32,     0 )       0
+    3 (     27,     0 )       0
+    4 (     14,     0 )       0
+    5 (     24,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      156
+ molecular surface =    162.808 angstrom**2
+ molecular volume  =     97.388 angstrom**3
+ G(cav/disp)       =      1.674 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     282.8s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     282.8s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.1520699372  9.40D-03  3.75D-03    282.9
+                 2     -595.1520823212  8.17D-04  7.49D-04    283.1
+                 3     -595.1520832816  3.21D-04  1.49D-04    283.4
+                 4     -595.1520833274  6.69D-05  4.36D-05    283.7
+                 5     -595.1520833282  2.71D-05  1.63D-05    284.0
+                 6     -595.1520833415  1.29D-05  1.15D-05    284.2
+                 7     -595.1520833489  5.84D-06  4.41D-06    284.4
+                 8     -595.1520833175  2.27D-06  1.89D-06    284.6
+                 9     -595.1520833369  1.24D-06  7.95D-07    284.8
+                10     -595.1520833376  7.03D-07  3.12D-07    284.9
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.1520833376
+ (electrostatic) solvation energy =       595.1520833376 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.152083337632
+      One-electron energy =   -918.798831506325
+      Two-electron energy =    278.520871162356
+ Nuclear repulsion energy =     38.995656703617
+             COSMO energy =      6.130220302720
+
+        Time for solution =      2.1s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9780
+    2  -25.7450
+    3  -11.3609
+    4  -10.3676
+    5   -7.8305
+    6   -7.8305
+    7   -7.8305
+    8   -1.1931
+    9   -0.9463
+   10   -0.8904
+   11   -0.5068
+   12   -0.3876
+   13   -0.3685
+   14   -0.3684
+   15   -0.3684
+   16   -0.3020
+   17   -0.3020
+   18   -0.3020
+   19   -0.0936
+   20    0.0384
+   21    0.0485
+   22    0.3065
+   23    0.7294
+   24    0.8578
+   25    0.8664
+   26    0.8666
+   27    0.9020
+   28    0.9530
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.193120D+00
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.463385D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 8.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.565216  6 Cl s                 30      0.554663  6 Cl s          
+    26     -0.465346  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.904390D-01
+              MO Center= -3.5D-02,  4.6D-01, -9.9D-01, r^2= 8.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.597440  1 C  s                  2      0.241135  1 C  s          
+    21      0.232085  4 H  s                  1     -0.204765  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.068113D-01
+              MO Center= -4.2D-01,  4.4D-01, -5.7D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.472820  1 C  s                  5      0.313336  1 C  pz         
+     3     -0.260822  1 C  px                 9      0.260927  1 C  pz         
+     7     -0.223797  1 C  px                21     -0.217663  4 H  s          
+    22     -0.199911  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-3.875667D-01
+              MO Center= -6.7D-01,  5.7D-01, -7.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.351267  5 H  s                  9     -0.264042  1 C  pz         
+    20     -0.264045  3 H  s                  7     -0.256078  1 C  px         
+     8     -0.210891  1 C  py                 5     -0.194248  1 C  pz         
+     3     -0.188235  1 C  px                23      0.168510  5 H  s          
+     4     -0.151231  1 C  py         
+
+ Vector   13  Occ=2.000000D+00  E=-3.684601D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.463867  6 Cl px                31      0.439911  6 Cl px         
+    37     -0.350195  6 Cl pz                33     -0.332110  6 Cl pz         
+    27     -0.210488  6 Cl px                29      0.158907  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-3.684473D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.406685  6 Cl pz                33      0.385634  6 Cl pz         
+    35      0.328958  6 Cl px                31      0.311944  6 Cl px         
+    36      0.256356  6 Cl py                32      0.243249  6 Cl py         
+    29     -0.184522  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-3.684014D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.521251  6 Cl py                32      0.493974  6 Cl py         
+    28     -0.236394  6 Cl py                37     -0.226648  6 Cl pz         
+    33     -0.214656  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.020110D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.489311  2 F  py                18      0.389635  2 F  pz         
+    13      0.377801  2 F  py                14      0.300841  2 F  pz         
+    16      0.185025  2 F  px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.020041D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.521871  2 F  pz                14      0.402949  2 F  pz         
+    17     -0.347632  2 F  py                13     -0.268414  2 F  py         
+    16     -0.179648  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.020039D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.599136  2 F  px                12      0.462607  2 F  px         
+    17     -0.255343  2 F  py                13     -0.197156  2 F  py         
+
+ Vector   19  Occ=0.000000D+00  E=-9.361360D-02
+              MO Center= -3.9D-01,  1.3D+00, -1.7D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.589266  3 H  s                 24      0.407636  5 H  s          
+     6     -0.309122  1 C  s                 19      0.249582  3 H  s          
+    23      0.154446  5 H  s          
+
+ Vector   20  Occ=0.000000D+00  E= 3.839040D-02
+              MO Center= -2.3D-01,  6.5D-01, -4.8D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.659538  1 C  py                 4      0.404593  1 C  py         
+    20     -0.371573  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 4.852467D-02
+              MO Center= -9.0D-01,  3.2D-01, -1.0D+00, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.611217  5 H  s                  7      0.494436  1 C  px         
+     9      0.349667  1 C  pz                 3      0.317167  1 C  px         
+     5      0.219620  1 C  pz                20     -0.218342  3 H  s          
+    23      0.187667  5 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 3.065194D-01
+              MO Center=  3.8D-01,  5.5D-01, -1.5D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.987604  4 H  s                  6     -1.297409  1 C  s          
+     9      0.846000  1 C  pz                 7     -0.647616  1 C  px         
+     5      0.218517  1 C  pz                 3     -0.179141  1 C  px         
+     8     -0.159235  1 C  py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.293501D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.857335  6 Cl s                 34     -1.712834  6 Cl s          
+    26     -0.443438  6 Cl s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.577678D-01
+              MO Center=  1.1D+00, -2.7D+00,  1.4D+00, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.923046  6 Cl py                36     -0.853460  6 Cl py         
+    33     -0.564283  6 Cl pz                37      0.521723  6 Cl pz         
+    31     -0.447698  6 Cl px                35      0.413965  6 Cl px         
+     4     -0.275149  1 C  py                28     -0.268273  6 Cl py         
+     9     -0.255640  1 C  pz                 8      0.226597  1 C  py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.663610D-01
+              MO Center=  1.2D+00, -3.1D+00,  1.6D+00, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.928380  6 Cl px                35     -0.862411  6 Cl px         
+    33     -0.825807  6 Cl pz                37      0.767121  6 Cl pz         
+    27     -0.269428  6 Cl px                29      0.239660  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.666409D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.766798  6 Cl py                33      0.718929  6 Cl pz         
+    36     -0.712410  6 Cl py                31      0.673341  6 Cl px         
+    37     -0.667934  6 Cl pz                35     -0.625579  6 Cl px         
+    28     -0.222525  6 Cl py                29     -0.208634  6 Cl pz         
+    27     -0.195404  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.020312D-01
+              MO Center= -3.0D-01,  2.5D-01, -4.6D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.999657  1 C  pz                 7     -0.901375  1 C  px         
+    21      0.596835  4 H  s                  3      0.580639  1 C  px         
+     5     -0.566770  1 C  pz                 6     -0.424040  1 C  s          
+    22      0.280151  4 H  s                 32      0.170377  6 Cl py         
+    31     -0.166482  6 Cl px                36     -0.161148  6 Cl py         
+
+ Vector   28  Occ=0.000000D+00  E= 9.529945D-01
+              MO Center= -1.2D-01,  5.3D-02, -4.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.919082  1 C  py                 8     -0.797767  1 C  py         
+     3     -0.437715  1 C  px                 7      0.402381  1 C  px         
+    32      0.286422  6 Cl py                36     -0.277299  6 Cl py         
+     5     -0.240863  1 C  pz                 9      0.204811  1 C  pz         
+    33     -0.200673  6 Cl pz                37      0.194247  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   1.72159303 y =   0.27144964 z =   2.86893507
+
+ moments of inertia (a.u.)
+ ------------------
+        3987.868562914688          35.120934375775        -191.439925877612
+          35.120934375775         548.321537864545        -500.464478822283
+        -191.439925877612        -500.464478822283        3671.417594947835
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.17   1.99  0.45  1.03  1.38  1.32
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.43   0.11  0.32
+    4 H    1     0.70   0.49  0.21
+    5 H    1     0.70   0.18  0.52
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -5.097023      0.000000     55.813680
+     1   0 1 0     -2.740186      0.000000      9.195958
+     1   0 0 1     -9.971899      0.000000     92.123265
+
+     2   2 0 0    -28.295924      0.000000    162.018714
+     2   1 1 0    -10.210248      0.000000     -5.727776
+     2   1 0 1    -16.622551      0.000000    261.436007
+     2   0 2 0   -167.158863      0.000000   1711.763615
+     2   0 1 1    -42.655984      0.000000    255.773558
+     2   0 0 2    -57.406111      0.000000    489.446519
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.531823   0.751408  -1.222114    0.053440  -0.047933   0.014504
+   2 F       2.327218  11.064863   5.721623    0.000027   0.000063   0.000069
+   3 H       0.503590   4.209938   1.216296    0.010871   0.047953   0.022370
+   4 H       0.698434   1.036834  -2.825007   -0.005275   0.010407   0.008891
+   5 H      -3.731683  -0.191979  -3.383384   -0.059085  -0.010169  -0.046178
+   6 Cl      2.387607  -5.879474   3.114908    0.000022  -0.000322   0.000345
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   8 energy=       -595.152083
+ string: running bead                     9
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.52858632    0.74534674   -1.21952277     2.000
+     2    2.69323200   12.52866845    6.46611736     1.720
+     3    0.62423049    4.70413631    1.47641680     1.300
+     4    0.65657284    1.07300323   -2.94106139     1.300
+     5   -4.05031466   -0.35922172   -3.89858842     1.300
+     6    2.62765039   -6.80955235    3.47091415     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     29,     0 )       0
+    4 (     16,     0 )       0
+    5 (     28,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      163
+ molecular surface =    169.012 angstrom**2
+ molecular volume  =    100.658 angstrom**3
+ G(cav/disp)       =      1.705 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     285.1s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     285.1s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.0876512305  4.83D-03  1.95D-03    285.1
+                 2     -595.0876586808  8.86D-04  7.45D-04    285.4
+                 3     -595.0876607260  4.98D-04  3.11D-04    285.7
+                 4     -595.0876608625  1.64D-04  1.23D-04    286.1
+                 5     -595.0876609119  1.52D-04  9.50D-05    286.5
+                 6     -595.0876609244  3.54D-05  2.81D-05    286.8
+                 7     -595.0876609260  2.73D-05  1.75D-05    287.1
+                 8     -595.0876609264  1.74D-05  1.26D-05    287.3
+                 9     -595.0876609286  1.35D-05  8.05D-06    287.6
+                10     -595.0876609271  8.67D-06  5.79D-06    287.8
+                11     -595.0876609415  6.85D-06  3.66D-06    288.1
+                12     -595.0876609212  4.44D-06  2.69D-06    288.3
+                13     -595.0876609310  2.57D-06  2.14D-06    288.5
+                14     -595.0876609292  1.58D-06  1.10D-06    288.7
+                15     -595.0876609254  1.04D-06  7.64D-07    288.8
+                16     -595.0876609370  8.15D-07  5.04D-07    289.0
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.0876609370
+ (electrostatic) solvation energy =       595.0876609370 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.087660937036
+      One-electron energy =   -910.301209844929
+      Two-electron energy =    274.343179320535
+ Nuclear repulsion energy =     34.790637959965
+             COSMO energy =      6.079731627393
+
+        Time for solution =      3.9s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9778
+    2  -25.7454
+    3  -11.3592
+    4  -10.3674
+    5   -7.8304
+    6   -7.8304
+    7   -7.8304
+    8   -1.1934
+    9   -0.9463
+   10   -0.8766
+   11   -0.4991
+   12   -0.3685
+   13   -0.3685
+   14   -0.3684
+   15   -0.3388
+   16   -0.3023
+   17   -0.3023
+   18   -0.3023
+   19   -0.1124
+   20    0.0119
+   21    0.0362
+   22    0.2917
+   23    0.7299
+   24    0.8656
+   25    0.8667
+   26    0.8667
+   27    0.9203
+   28    0.9230
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.193441D+00
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.463116D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 8.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.565311  6 Cl s                 30      0.554589  6 Cl s          
+    26     -0.465338  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.766185D-01
+              MO Center= -4.2D-02,  4.7D-01, -1.0D+00, r^2= 8.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.603414  1 C  s                  2      0.247242  1 C  s          
+    21      0.223966  4 H  s                  1     -0.206409  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-4.990794D-01
+              MO Center= -3.5D-01,  4.2D-01, -5.5D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.497962  1 C  s                  5      0.349066  1 C  pz         
+     9      0.297732  1 C  pz                 3     -0.226450  1 C  px         
+    21     -0.217690  4 H  s                 22     -0.215779  4 H  s          
+     7     -0.190352  1 C  px         
+
+ Vector   12  Occ=2.000000D+00  E=-3.684670D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.488373  6 Cl py                32      0.462866  6 Cl py         
+    37     -0.310911  6 Cl pz                33     -0.294674  6 Cl pz         
+    28     -0.221502  6 Cl py         
+
+ Vector   13  Occ=2.000000D+00  E=-3.684502D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.412303  6 Cl px                31      0.390848  6 Cl px         
+    37     -0.370329  6 Cl pz                33     -0.351067  6 Cl pz         
+    27     -0.187030  6 Cl px                36     -0.179943  6 Cl py         
+    32     -0.170572  6 Cl py                29      0.167992  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-3.684481D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.406388  6 Cl px                31      0.385247  6 Cl px         
+    37      0.325142  6 Cl pz                33      0.308226  6 Cl pz         
+    36      0.261997  6 Cl py                32      0.248377  6 Cl py         
+    27     -0.184349  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.387598D-01
+              MO Center= -1.1D+00,  3.3D-01, -1.2D+00, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.492592  5 H  s                  7     -0.276345  1 C  px         
+     9     -0.235856  1 C  pz                20     -0.203887  3 H  s          
+     3     -0.192015  1 C  px                23      0.189685  5 H  s          
+     8     -0.177475  1 C  py                 5     -0.161108  1 C  pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.023328D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.514253  2 F  py                13      0.397060  2 F  py         
+    18      0.369440  2 F  pz                14      0.285249  2 F  pz         
+    16      0.156635  2 F  px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.023245D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.489263  2 F  pz                14      0.377770  2 F  pz         
+    16     -0.356500  2 F  px                12     -0.275262  2 F  px         
+    17     -0.242902  2 F  py                13     -0.187550  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.023243D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.523302  2 F  px                12      0.404053  2 F  px         
+    17     -0.319402  2 F  py                13     -0.246617  2 F  py         
+    18      0.222732  2 F  pz                14      0.171976  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-1.123785D-01
+              MO Center= -1.5D-01,  1.9D+00,  1.8D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.646734  3 H  s                 24      0.345139  5 H  s          
+    19      0.297389  3 H  s                  6     -0.170790  1 C  s          
+
+ Vector   20  Occ=0.000000D+00  E= 1.189414D-02
+              MO Center= -8.5D-01,  4.2D-01, -9.7D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.528086  5 H  s                  7      0.384974  1 C  px         
+     9      0.298061  1 C  pz                20     -0.278116  3 H  s          
+     3      0.268874  1 C  px                 8      0.267918  1 C  py         
+     5      0.206466  1 C  pz                 4      0.185494  1 C  py         
+    23      0.171657  5 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.622569D-02
+              MO Center= -2.8D-01,  4.3D-01, -6.3D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.608968  1 C  py                 4      0.367457  1 C  py         
+     7     -0.328363  1 C  px                 3     -0.201744  1 C  px         
+
+ Vector   22  Occ=0.000000D+00  E= 2.917264D-01
+              MO Center=  3.3D-01,  5.6D-01, -1.5D+00, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.861288  4 H  s                  6     -1.182808  1 C  s          
+     9      0.834581  1 C  pz                 7     -0.576659  1 C  px         
+     5      0.239800  1 C  pz                 3     -0.171866  1 C  px         
+     8     -0.164644  1 C  py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.299219D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.861607  6 Cl s                 34     -1.716909  6 Cl s          
+    26     -0.444416  6 Cl s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.655603D-01
+              MO Center=  1.4D+00, -3.5D+00,  1.8D+00, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.994891  6 Cl py                36     -0.923756  6 Cl py         
+    33     -0.596796  6 Cl pz                37      0.554124  6 Cl pz         
+    31     -0.433048  6 Cl px                35      0.402087  6 Cl px         
+    28     -0.288775  6 Cl py                29      0.173225  6 Cl pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.666565D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.910055  6 Cl px                33     -0.847491  6 Cl pz         
+    35     -0.845438  6 Cl px                37      0.787315  6 Cl pz         
+    27     -0.264105  6 Cl px                29      0.245949  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.666705D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.734707  6 Cl px                32      0.735209  6 Cl py         
+    33      0.691987  6 Cl pz                35     -0.682545  6 Cl px         
+    36     -0.683011  6 Cl py                37     -0.642858  6 Cl pz         
+    27     -0.213218  6 Cl px                28     -0.213364  6 Cl py         
+    29     -0.200820  6 Cl pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.202987D-01
+              MO Center= -3.9D-01,  4.6D-01, -3.7D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.074557  1 C  pz                 5     -0.738639  1 C  pz         
+     7     -0.718260  1 C  px                 3      0.481909  1 C  px         
+    21      0.476111  4 H  s                  6     -0.283648  1 C  s          
+    19     -0.264897  3 H  s                 22      0.263977  4 H  s          
+    20      0.170158  3 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.230134D-01
+              MO Center= -8.6D-02,  9.6D-01, -2.9D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.855798  1 C  py                 8     -0.742885  1 C  py         
+    19      0.613813  3 H  s                 20     -0.417713  3 H  s          
+     7     -0.358828  1 C  px                21      0.277557  4 H  s          
+     3      0.250818  1 C  px                 6     -0.183673  1 C  s          
+     9      0.154216  1 C  pz         
+
+
+ center of mass
+ --------------
+ x =   1.94111299 y =   0.20737446 z =   3.24942645
+
+ moments of inertia (a.u.)
+ ------------------
+        5162.165729893085          12.009604405648        -237.253564081459
+          12.009604405648         671.246845472008        -660.427282772548
+        -237.253564081459        -660.427282772548        4770.940579378899
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.10   1.99  0.48  0.97  1.41  1.24
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.22   0.06  0.17
+    4 H    1     0.72   0.47  0.25
+    5 H    1     0.96   0.21  0.75
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -4.671232      0.000000     62.968115
+     1   0 1 0     -1.897109      0.000000      6.885624
+     1   0 0 1     -9.950819      0.000000    104.520227
+
+     2   2 0 0    -34.512037      0.000000    201.561000
+     2   1 1 0    -13.483983      0.000000      2.232459
+     2   1 0 1    -24.891618      0.000000    330.427570
+     2   0 2 0   -206.530570      0.000000   2227.740377
+     2   0 1 1    -52.756284      0.000000    327.041400
+     2   0 0 2    -70.531776      0.000000    616.051284
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.528586   0.745347  -1.219523    0.040384  -0.012130   0.043429
+   2 F       2.693232  12.528668   6.466117    0.000025   0.000066   0.000062
+   3 H       0.624230   4.704136   1.476417    0.003713   0.017835   0.008425
+   4 H       0.656573   1.073003  -2.941061    0.004661   0.005856  -0.012787
+   5 H      -4.050315  -0.359222  -3.898588   -0.048802  -0.011523  -0.039212
+   6 Cl      2.627650  -6.809552   3.470914    0.000019  -0.000105   0.000082
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ string: finished bead   9 energy=       -595.087661
+ string: sum0,sum0_old=  0.44983446483417461       0.51358498695198518                         1 T  0.10000000000000001                         2
+ string: gmax,grms,xrms,xmax=  0.30375290965118429        4.9990802756005620E-002   3.1874469619577524E-002  0.35046013158826883     
+@zts    10   0.031874   0.350460   -595.6511572   -595.3535174   -595.6498342   -595.0876609   -595.4159946    289.1
  string: Path Energy #                   10
- string:                     1  -595.76264263441408     
- string:                     2  -595.75753657420626     
- string:                     3  -595.73139994916937     
- string:                     4  -595.68295531672300     
- string:                     5  -595.64559287424106     
- string:                     6  -595.63846889356341     
- string:                     7  -595.64506642188428     
- string:                     8  -595.65087184221420     
- string:                     9  -595.65230313548932     
- string:                    10  -595.64664337884915     
+ string:                     1  -595.65115723478709     
+ string:                     2  -595.39582571767141     
+ string:                     3  -595.57049400860853     
+ string:                     4  -595.56048787035127     
+ string:                     5  -595.50186215345661     
+ string:                     6  -595.35351743702506     
+ string:                     7  -595.23702296733757     
+ string:                     8  -595.15208333763201     
+ string:                     9  -595.08766093703559     
+ string:                    10  -595.64983419772432     
 @zts The string calculation failed to converge
 
-@zts Bead number    1  Potential Energy =    -595.762642634414
+@zts Bead number    1  Potential Energy =    -595.651157234787
      6
  geometry
- C                    -0.12996709     1.21702569     0.01141687
- F                    -0.34917534     2.62133185    -0.01014452
- H                     0.42964490     0.96457972     0.89528657
- H                     0.42205980     0.93361452    -0.86723029
- H                    -1.08127664     0.71571604     0.02403184
- Cl                    0.24423251    -1.97106183    -0.00172287
-@zts Bead number    2  Potential Energy =    -595.757536574206
+ C                    -0.24217226     0.52871430    -0.33664781
+ F                     0.32879392     2.98573980     1.25155274
+ H                     0.03203452     1.30800335     0.32318521
+ H                     0.26104562     0.50758920    -1.28240678
+ H                    -1.28751305     0.30518438    -0.40653848
+ Cl                    0.44332950    -1.15402383     0.50249328
+@zts Bead number    2  Potential Energy =    -595.395825717671
      6
  geometry
- C                    -0.12984134     1.21707980     0.01148628
- F                    -0.22490968     2.62521940     0.19435236
- H                     0.42665004     0.94645852     0.88761470
- H                     0.40861196     0.92699520    -0.89015197
- H                    -1.09515883     0.71606126    -0.00791928
- Cl                    0.31110574    -1.80537907     0.15721557
-@zts Bead number    3  Potential Energy =    -595.731399949169
+ C                    -0.26386348     0.55635657    -0.37609886
+ F                     0.00242262     2.26865652     0.84777133
+ H                     0.09966748     1.08201098     0.24065558
+ H                     0.28774613     0.50728780    -1.20226864
+ H                    -1.12880548     0.40167766    -0.09883350
+ Cl                    0.30544980    -0.68553880     0.36293783
+@zts Bead number    3  Potential Energy =    -595.570494008609
      6
  geometry
- C                    -0.12669146     1.17497688     0.01077957
- F                    -0.07347502     2.64160430     0.46694696
- H                     0.42675303     0.94649225     0.88766254
- H                     0.39958912     0.92619654    -0.92393024
- H                    -1.12064298     0.71207132    -0.02759024
- Cl                    0.32886710    -1.67174661     0.18979281
-@zts Bead number    4  Potential Energy =    -595.682955316723
+ C                    -0.33142572     0.52768773    -0.64489911
+ F                     0.22857523     2.49663734     1.40932915
+ H                    -0.08117857     1.36132512    -0.03408493
+ H                     0.42696501     0.51110859    -1.30822178
+ H                    -1.17717311     0.38565192    -0.05441878
+ Cl                    0.39466563    -0.95321399     0.62350944
+@zts Bead number    4  Potential Energy =    -595.560487870351
      6
  geometry
- C                    -0.11271828     1.05056929     0.00038612
- F                     0.05181713     2.69242588     0.69194404
- H                     0.42516932     0.99976462     0.89929893
- H                     0.40830934     0.91195269    -0.94341686
- H                    -1.14031006     0.69640453    -0.03167043
- Cl                    0.32075796    -1.60546870     0.18538849
-@zts Bead number    5  Potential Energy =    -595.645592874241
+ C                    -0.30922925     0.49190282    -0.62092123
+ F                     0.58279990     3.21936659     1.78089654
+ H                    -0.15372978     1.47673557     0.04960923
+ H                     0.42084946     0.52486132    -1.41609688
+ H                    -1.41611384     0.37676141    -0.38100168
+ Cl                    0.53122121    -1.41982423     0.80515773
+@zts Bead number    5  Potential Energy =    -595.501862153457
      6
  geometry
- C                    -0.09760944     0.90441222    -0.01009810
- F                     0.16487969     2.74001867     0.89680180
- H                     0.41469680     1.08104684     0.89937109
- H                     0.41440467     0.90465391    -0.95275795
- H                    -1.14951352     0.68859871    -0.03177300
- Cl                    0.31091540    -1.53915010     0.17960455
-@zts Bead number    6  Potential Energy =    -595.638468893563
+ C                    -0.27221242     0.46799068    -0.54331357
+ F                     0.53257615     3.93136154     1.83388472
+ H                    -0.01472002     1.59131662     0.22155344
+ H                     0.39719803     0.52726378    -1.43412852
+ H                    -1.44196876     0.21158128    -1.02342689
+ Cl                    0.52079796    -1.61355668     0.78882496
+@zts Bead number    6  Potential Energy =    -595.353517437025
      6
  geometry
- C                    -0.08152438     0.78175577    -0.01317425
- F                     0.30084243     2.74287194     1.12944055
- H                     0.39964901     1.15840665     0.89124473
- H                     0.41466396     0.90300607    -0.95364717
- H                    -1.14979545     0.68853620    -0.03183438
- Cl                    0.30143260    -1.45376508     0.17219446
-@zts Bead number    7  Potential Energy =    -595.645066421884
+ C                    -0.30158311     0.45459474    -0.63691494
+ F                     0.83162790     4.53046520     2.17043180
+ H                     0.12156652     1.80928896     0.32702109
+ H                     0.39736993     0.52723809    -1.43372337
+ H                    -1.63869239    -0.03225251    -1.23999220
+ Cl                    0.79916649    -2.12035775     0.91979516
+@zts Bead number    7  Potential Energy =    -595.237022967338
      6
  geometry
- C                    -0.07448333     0.70633619    -0.01214077
- F                     0.48205244     2.68910149     1.40959046
- H                     0.38595155     1.20607071     0.87684877
- H                     0.40553303     0.89472677    -0.95287301
- H                    -1.14944895     0.68822664    -0.03229579
- Cl                    0.29011909    -1.37240482     0.17675881
-@zts Bead number    8  Potential Energy =    -595.650871842214
+ C                    -0.28310732     0.40532098    -0.64666211
+ F                     1.01721356     5.19880942     2.59573742
+ H                     0.19770234     2.01121687     0.49994233
+ H                     0.39546791     0.52730720    -1.43736286
+ H                    -1.80365005    -0.04186501    -1.50640675
+ Cl                    1.05490849    -2.62338721     1.28901268
+@zts Bead number    8  Potential Energy =    -595.152083337632
      6
  geometry
- C                    -0.06928933     0.67518727    -0.00752060
- F                     0.70348695     2.57339389     1.74125994
- H                     0.37629557     1.22070158     0.86513496
- H                     0.39722989     0.89180973    -0.95196868
- H                    -1.14476882     0.68764120    -0.03887034
- Cl                    0.29645586    -1.30088231     0.20021299
-@zts Bead number    9  Potential Energy =    -595.652303135489
+ C                    -0.28142882     0.39762823    -0.64671497
+ F                     1.23151068     5.85527402     3.02775258
+ H                     0.26648834     2.22780343     0.64363596
+ H                     0.36959561     0.54866899    -1.49492950
+ H                    -1.97472184    -0.10159115    -1.79041000
+ Cl                    1.26346731    -3.11128384     1.64833860
+@zts Bead number    9  Potential Energy =    -595.087660937036
      6
  geometry
- C                    -0.06907605     0.67481643    -0.00703222
- F                     0.93140413     2.43097855     2.09077446
- H                     0.36629779     1.22137333     0.85040831
- H                     0.38825725     0.88898977    -0.95525429
- H                    -1.14338049     0.68981496    -0.04821228
- Cl                    0.32545438    -1.24103218     0.24765159
-@zts Bead number   10  Potential Energy =    -595.646643378849
+ C                    -0.27971585     0.39442054    -0.64534370
+ F                     1.42519710     6.62988631     3.42172220
+ H                     0.33032857     2.48932191     0.78128618
+ H                     0.34744341     0.56780890    -1.55634278
+ H                    -2.14333437    -0.19009196    -2.06304430
+ Cl                    1.39049280    -3.60346018     1.83672880
+@zts Bead number   10  Potential Energy =    -595.649834197724
      6
  geometry
- C                    -0.07030931     0.67275018    -0.00880199
- F                     1.17035729     2.32479731     2.45115572
- H                     0.36103383     1.21969099     0.83774518
- H                     0.38810842     0.88890536    -0.95517891
- H                    -1.14374043     0.69208945    -0.05032004
- Cl                    0.36217099    -1.18984073     0.31949080
+ C                    -0.27848924     0.39203116    -0.64421922
+ F                     1.61881102     7.39968873     3.81002817
+ H                     0.39351901     2.74846500     0.91244502
+ H                     0.32570904     0.58820889    -1.62868567
+ H                    -2.31526807    -0.27957970    -2.34124235
+ Cl                    1.52182071    -4.09465538     2.01329370
 
 
- Task  times  cpu:       96.0s     wall:       97.8s
+ Task  times  cpu:      185.4s     wall:      185.4s
 
 
                                 NWChem Input Module
@@ -127452,32 +90217,61 @@ neb: maximum number of steps         (maxiter) =   10
 neb: number of images in path         (nbeads) =   10
 neb: number of histories               (nhist) =   10
 neb: number of atoms                           =    6
+neb: system type                               =    0
 neb: NEB spring constant in a.u.      (kbeads) =   1.000000
 neb: NEB algorithm                 (algorithm) =    3 (QN Fixed Point - Damped Verlet)
 neb: NEB movecs filename                       = neb-fch3cl.movecs                                                               
+neb: First Replica = frozen
+neb: Last Replica  = frozen
 
 
  neb: Calculating Initial Path Energy
  neb: running bead                     1
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.45763921    0.99912516   -0.63617212     2.000
+     2    0.62133041    5.64223009    2.36509174     1.720
+     3    0.06053646    2.47176792    0.61073149     1.300
+     4    0.49330470    0.95920450   -2.42339742     1.300
+     5   -2.43304687    0.57671485   -0.76824634     1.300
+     6    0.83777127   -2.18078882    0.94957460     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     20,     0 )       0
+    2 (     29,     0 )       0
+    3 (      7,     0 )       0
+    4 (     15,     0 )       0
+    5 (     14,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      111
+ molecular surface =    105.282 angstrom**2
+ molecular volume  =     64.800 angstrom**3
+ G(cav/disp)       =      1.386 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -127486,31 +90280,6 @@ neb: NEB movecs filename                       = neb-fch3cl.movecs
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.24560219    2.29984508    0.02157476     2.000
-     2   -0.65984572    4.95359892   -0.01917036     1.720
-     3    0.81191113    1.82279137    1.69184631     1.300
-     4    0.79757737    1.76427562   -1.63882761     1.300
-     5   -2.04331657    1.35250720    0.04541360     1.300
-     6    0.46153251   -3.72476676   -0.00325575     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   177 )     177
-    2 (     24,   361 )     361
-    3 (     10,   146 )     146
-    4 (     10,   141 )     141
-    5 (     14,   135 )     135
-    6 (     28,   518 )     518
- number of -cosmo- surface points =      106
- molecular surface =     91.618 angstrom**2
- molecular volume  =     56.566 angstrom**3
- G(cav/disp)       =      1.318 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -127546,7 +90315,7 @@ neb: NEB movecs filename                       = neb-fch3cl.movecs
 
 
 
- Forming initial guess at     279.6s
+ Forming initial guess at     289.5s
 
 
  Loading old vectors from job with title :
@@ -127554,7 +90323,7 @@ neb: NEB movecs filename                       = neb-fch3cl.movecs
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     279.6s
+ Starting SCF solution at     289.5s
 
 
 
@@ -127568,277 +90337,274 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.757D+04 #integrals = 1.606D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.7626418026  2.67D-05  8.72D-06    274.4
-                 2     -595.7626423143  4.39D-06  1.34D-06    274.4
-                 3     -595.7626420882  1.40D-06  3.95D-07    274.5
-                 4     -595.7626420801  2.50D-07  7.70D-08    274.5
+                 1     -595.6511572326  4.58D-07  4.03D-07    289.6
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7626420801
- (electrostatic) solvation energy =       595.7626420801 (******** kcal/mol)
+                 sol phase energy =      -595.6511572326
+ (electrostatic) solvation energy =       595.6511572326 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.762642080076
-      One-electron energy =   -999.411697368364
-      Two-electron energy =    317.096490812565
- Nuclear repulsion energy =     80.043557269373
-             COSMO energy =      6.509007206350
+         Total SCF energy =   -595.651157232590
+      One-electron energy =  -1003.311141780872
+      Two-electron energy =    319.451589361106
+ Nuclear repulsion energy =     81.707361688313
+             COSMO energy =      6.501033498863
 
-        Time for solution =      0.3s
+        Time for solution =      0.0s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9712
-    2  -26.1130
-    3  -11.2258
-    4  -10.3602
-    5   -7.8230
-    6   -7.8230
-    7   -7.8230
-    8   -1.5411
-    9   -0.9457
-   10   -0.9308
-   11   -0.6632
-   12   -0.6629
-   13   -0.6261
-   14   -0.5101
-   15   -0.5096
-   16   -0.3611
-   17   -0.3611
-   18   -0.3585
-   19    0.2997
-   20    0.3581
-   21    0.3615
-   22    0.3630
-   23    0.7411
-   24    0.8643
-   25    0.8698
-   26    0.8719
-   27    0.9477
-   28    0.9517
+    1 -104.0757
+    2  -25.8102
+    3  -11.2266
+    4  -10.4680
+    5   -7.9317
+    6   -7.9285
+    7   -7.9285
+    8   -1.2360
+    9   -1.0810
+   10   -0.9197
+   11   -0.6151
+   12   -0.6092
+   13   -0.4803
+   14   -0.4350
+   15   -0.4335
+   16   -0.3468
+   17   -0.3466
+   18   -0.3316
+   19    0.1524
+   20    0.3055
+   21    0.3419
+   22    0.4535
+   23    0.7281
+   24    0.8065
+   25    0.8089
+   26    0.8648
+   27    0.9451
+   28    0.9561
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    9  Occ=2.000000D+00  E=-9.456554D-01
-              MO Center=  7.9D-02, -5.7D-01,  3.0D-03, r^2= 3.6D+00
+ Vector    8  Occ=2.000000D+00  E=-1.235975D+00
+              MO Center=  3.3D-01,  3.0D+00,  1.2D+00, r^2= 3.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.419129  6 Cl s                 30      0.415883  6 Cl s          
-     6      0.370078  1 C  s                 26     -0.347790  6 Cl s          
-    15     -0.180941  2 F  s          
+    15      0.828937  2 F  s                 10     -0.253324  2 F  s          
+    11      0.229590  2 F  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.307513D-01
-              MO Center=  2.9D-02, -1.3D-01,  4.9D-03, r^2= 3.8D+00
+ Vector    9  Occ=2.000000D+00  E=-1.080951D+00
+              MO Center=  2.5D-01, -6.8D-01,  2.6D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.436943  1 C  s                 34     -0.378928  6 Cl s          
-    30     -0.366906  6 Cl s                 26      0.309037  6 Cl s          
-    15     -0.215796  2 F  s                  2      0.160330  1 C  s          
-     1     -0.151192  1 C  s          
+    30      0.501365  6 Cl s                 34      0.407844  6 Cl s          
+    26     -0.399507  6 Cl s                  6      0.326022  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.631886D-01
-              MO Center= -2.8D-01,  1.9D+00, -6.2D-02, r^2= 1.3D+00
+ Vector   10  Occ=2.000000D+00  E=-9.196848D-01
+              MO Center= -9.5D-02,  1.4D-01, -1.6D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.362131  2 F  px                12      0.337133  2 F  px         
-     3      0.226944  1 C  px                 7      0.224366  1 C  px         
-    18     -0.202946  2 F  pz                14     -0.188738  2 F  pz         
+     6      0.579693  1 C  s                 34     -0.339241  6 Cl s          
+    30     -0.296403  6 Cl s                 26      0.245795  6 Cl s          
+     1     -0.184450  1 C  s                  2      0.185227  1 C  s          
 
- Vector   12  Occ=2.000000D+00  E=-6.629319D-01
-              MO Center= -2.1D-01,  2.0D+00,  6.1D-02, r^2= 1.3D+00
+ Vector   11  Occ=2.000000D+00  E=-6.151486D-01
+              MO Center= -1.8D-01,  6.6D-01, -1.5D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.367595  2 F  pz                14      0.341829  2 F  pz         
-     5      0.228804  1 C  pz                 9      0.224373  1 C  pz         
-    16      0.200340  2 F  px                12      0.186372  2 F  px         
+     5      0.280397  1 C  pz                19      0.242012  3 H  s          
+     9      0.237783  1 C  pz                 4      0.230397  1 C  py         
+     8      0.197145  1 C  py                 3      0.158718  1 C  px         
 
- Vector   13  Occ=2.000000D+00  E=-6.261312D-01
-              MO Center= -2.7D-01,  2.1D+00, -2.1D-03, r^2= 1.3D+00
+ Vector   12  Occ=2.000000D+00  E=-6.091951D-01
+              MO Center= -2.9D-01,  3.9D-01, -5.0D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.485365  2 F  py                13      0.410860  2 F  py         
-     4     -0.273026  1 C  py                15      0.154808  2 F  s          
+     3      0.325178  1 C  px                 7      0.261249  1 C  px         
+    21      0.225777  4 H  s                  5     -0.209241  1 C  pz         
+    23     -0.209004  5 H  s                  9     -0.170276  1 C  pz         
+    22      0.162088  4 H  s                 24     -0.152244  5 H  s          
 
- Vector   14  Occ=2.000000D+00  E=-5.101065D-01
-              MO Center= -1.5D-01,  1.7D+00, -1.5D-01, r^2= 1.6D+00
+ Vector   13  Occ=2.000000D+00  E=-4.802660D-01
+              MO Center=  2.5D-01, -6.8D-01,  2.8D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.364667  2 F  pz                14      0.306638  2 F  pz         
-     5     -0.251454  1 C  pz                16     -0.246986  2 F  px         
-    22      0.240869  4 H  s                 21      0.227877  4 H  s          
-    12     -0.207460  2 F  px                 3      0.169733  1 C  px         
+    32      0.427024  6 Cl py                36      0.338955  6 Cl py         
+    28     -0.201454  6 Cl py                 8     -0.198891  1 C  py         
+    33     -0.187977  6 Cl pz                 4     -0.184557  1 C  py         
+    31     -0.158561  6 Cl px         
 
- Vector   15  Occ=2.000000D+00  E=-5.095766D-01
-              MO Center= -2.6D-01,  1.7D+00,  1.6D-01, r^2= 1.6D+00
+ Vector   14  Occ=2.000000D+00  E=-4.350304D-01
+              MO Center=  4.1D-01, -1.0D+00,  4.8D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.359589  2 F  px                12      0.302055  2 F  px         
-     3     -0.248837  1 C  px                18      0.248397  2 F  pz         
-    20     -0.216299  3 H  s                 14      0.208759  2 F  pz         
-    19     -0.206979  3 H  s                 24      0.194744  5 H  s          
-    23      0.188279  5 H  s                  5     -0.172140  1 C  pz         
+    33      0.450820  6 Cl pz                37      0.413898  6 Cl pz         
+    32      0.289698  6 Cl py                36      0.266389  6 Cl py         
+    31      0.230692  6 Cl px                35      0.211879  6 Cl px         
+    29     -0.209129  6 Cl pz         
 
- Vector   16  Occ=2.000000D+00  E=-3.611347D-01
-              MO Center=  2.4D-01, -2.0D+00, -1.5D-03, r^2= 1.3D+00
+ Vector   15  Occ=2.000000D+00  E=-4.335191D-01
+              MO Center=  4.0D-01, -1.1D+00,  4.4D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.570347  6 Cl pz                33      0.540372  6 Cl pz         
-    29     -0.258607  6 Cl pz         
+    31      0.501993  6 Cl px                35      0.462013  6 Cl px         
+    33     -0.293821  6 Cl pz                37     -0.270031  6 Cl pz         
+    27     -0.232752  6 Cl px         
 
- Vector   17  Occ=2.000000D+00  E=-3.611136D-01
-              MO Center=  2.4D-01, -2.0D+00, -1.9D-03, r^2= 1.3D+00
+ Vector   16  Occ=2.000000D+00  E=-3.468372D-01
+              MO Center=  3.3D-01,  3.0D+00,  1.3D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.567681  6 Cl px                31      0.537875  6 Cl px         
-    27     -0.257411  6 Cl px         
+    16      0.522613  2 F  px                12      0.414317  2 F  px         
+    18     -0.362775  2 F  pz                14     -0.287545  2 F  pz         
 
- Vector   18  Occ=2.000000D+00  E=-3.584751D-01
-              MO Center=  2.4D-01, -1.9D+00, -1.9D-03, r^2= 1.4D+00
+ Vector   17  Occ=2.000000D+00  E=-3.466033D-01
+              MO Center=  3.3D-01,  3.0D+00,  1.3D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.575038  6 Cl py                32      0.552128  6 Cl py         
-    28     -0.263496  6 Cl py         
+    18      0.435611  2 F  pz                16      0.364352  2 F  px         
+    14      0.344964  2 F  pz                17     -0.305305  2 F  py         
+    12      0.288763  2 F  px                13     -0.242830  2 F  py         
 
- Vector   19  Occ=0.000000D+00  E= 2.997026D-01
-              MO Center= -7.9D-02,  9.7D-01,  5.0D-03, r^2= 3.0D+00
+ Vector   18  Occ=2.000000D+00  E=-3.316063D-01
+              MO Center=  3.0D-01,  2.8D+00,  1.2D+00, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.907453  1 C  s                 22     -1.063305  4 H  s          
-    20     -1.036240  3 H  s                 24     -1.027053  5 H  s          
-     8     -0.882227  1 C  py                15      0.258239  2 F  s          
-     4     -0.205001  1 C  py         
+    17      0.516587  2 F  py                13      0.418403  2 F  py         
+    20     -0.341030  3 H  s                  6      0.301816  1 C  s          
+    18      0.286182  2 F  pz                14      0.232324  2 F  pz         
+     8      0.163450  1 C  py                 9      0.162906  1 C  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.580944D-01
-              MO Center=  5.0D-02,  1.2D+00, -1.0D-01, r^2= 2.3D+00
+ Vector   19  Occ=0.000000D+00  E= 1.523738D-01
+              MO Center= -3.0D-03, -6.6D-02, -4.6D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.272423  1 C  s                 22     -0.763801  4 H  s          
-     8      0.742249  1 C  py                15     -0.652798  2 F  s          
-    17      0.512941  2 F  py                20     -0.462161  3 H  s          
-    13      0.249681  2 F  py                 4      0.243142  1 C  py         
-    30      0.232141  6 Cl s                  7      0.223424  1 C  px         
+     8      0.761907  1 C  py                 6     -0.691169  1 C  s          
+    36      0.628103  6 Cl py                34      0.426947  6 Cl s          
+     9     -0.349224  1 C  pz                37     -0.310604  6 Cl pz         
+     4      0.304320  1 C  py                 7     -0.294550  1 C  px         
+    32      0.264984  6 Cl py                35     -0.253696  6 Cl px         
 
- Vector   21  Occ=0.000000D+00  E= 3.614904D-01
-              MO Center=  3.9D-01,  9.6D-01,  1.4D-01, r^2= 2.7D+00
+ Vector   20  Occ=0.000000D+00  E= 3.054908D-01
+              MO Center= -5.2D-01,  4.0D-01, -8.1D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.567700  3 H  s                 22     -1.422105  4 H  s          
-     9     -1.397677  1 C  pz                 5     -0.317835  1 C  pz         
-    18      0.168440  2 F  pz         
+     6      2.011856  1 C  s                 24     -1.384069  5 H  s          
+    22     -1.346543  4 H  s                  9     -0.658107  1 C  pz         
+     7     -0.383811  1 C  px                20     -0.219715  3 H  s          
+    30      0.172659  6 Cl s          
 
- Vector   22  Occ=0.000000D+00  E= 3.629822D-01
-              MO Center= -7.4D-01,  7.9D-01,  1.9D-02, r^2= 2.4D+00
+ Vector   21  Occ=0.000000D+00  E= 3.419159D-01
+              MO Center= -4.8D-01,  4.0D-01, -8.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.795115  5 H  s                  7      1.373645  1 C  px         
-    22     -0.734386  4 H  s                 20     -0.724667  3 H  s          
-     6     -0.337475  1 C  s                  3      0.313918  1 C  px         
-    15      0.160893  2 F  s                 17     -0.153476  2 F  py         
+    22      1.540029  4 H  s                 24     -1.504388  5 H  s          
+     7     -1.255831  1 C  px                 9      0.725084  1 C  pz         
+     3     -0.246253  1 C  px                 8     -0.161390  1 C  py         
 
- Vector   23  Occ=0.000000D+00  E= 7.411006D-01
-              MO Center=  2.2D-01, -1.7D+00,  1.3D-03, r^2= 3.0D+00
+ Vector   22  Occ=0.000000D+00  E= 4.534816D-01
+              MO Center=  3.5D-02,  1.3D+00,  3.2D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.751806  6 Cl s                 34     -1.614769  6 Cl s          
-    26     -0.418451  6 Cl s                  6     -0.403532  1 C  s          
-     4     -0.272654  1 C  py                 8      0.166734  1 C  py         
-    24      0.156978  5 H  s          
+    20      2.174358  3 H  s                  6     -0.986095  1 C  s          
+     9     -0.963967  1 C  pz                 8     -0.935501  1 C  py         
+     7     -0.430299  1 C  px                24     -0.370153  5 H  s          
+    22     -0.356776  4 H  s                 17      0.244619  2 F  py         
+    15     -0.228478  2 F  s                  4     -0.175126  1 C  py         
 
- Vector   24  Occ=0.000000D+00  E= 8.642991D-01
-              MO Center=  1.3D-01, -1.1D+00, -7.8D-03, r^2= 4.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.280520D-01
+              MO Center=  5.6D-01, -1.4D+00,  6.5D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.025961  6 Cl py                36     -0.919327  6 Cl py         
-     4     -0.513331  1 C  py                 8      0.409344  1 C  py         
-     6     -0.358910  1 C  s                 28     -0.300374  6 Cl py         
-    34      0.199067  6 Cl s                 30     -0.197796  6 Cl s          
-    19      0.157843  3 H  s          
+    30      1.694561  6 Cl s                 34     -1.693407  6 Cl s          
+    32     -0.429001  6 Cl py                26     -0.381523  6 Cl s          
+    36      0.278937  6 Cl py                33      0.222080  6 Cl pz         
+     8     -0.213584  1 C  py                31      0.177958  6 Cl px         
+     6     -0.157027  1 C  s          
 
- Vector   25  Occ=0.000000D+00  E= 8.698334D-01
-              MO Center=  1.9D-01, -1.6D+00,  1.4D-03, r^2= 3.0D+00
+ Vector   24  Occ=0.000000D+00  E= 8.065036D-01
+              MO Center=  3.6D-01, -9.3D-01,  4.1D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.133678  6 Cl pz                37     -1.049163  6 Cl pz         
-     9     -0.494089  1 C  pz                29     -0.329380  6 Cl pz         
-    31      0.290622  6 Cl px                35     -0.268572  6 Cl px         
-    19      0.215807  3 H  s                 21     -0.188185  4 H  s          
-     5      0.159164  1 C  pz         
+    33      0.895810  6 Cl pz                37     -0.801947  6 Cl pz         
+    32      0.652583  6 Cl py                36     -0.630019  6 Cl py         
+    31      0.316441  6 Cl px                35     -0.275602  6 Cl px         
+     8     -0.259564  1 C  py                 9     -0.258634  1 C  pz         
+    29     -0.259047  6 Cl pz                19      0.248090  3 H  s          
 
- Vector   26  Occ=0.000000D+00  E= 8.718660D-01
-              MO Center=  2.3D-01, -1.6D+00,  5.6D-03, r^2= 2.9D+00
+ Vector   25  Occ=0.000000D+00  E= 8.089072D-01
+              MO Center=  3.7D-01, -9.4D-01,  4.0D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.140112  6 Cl px                35     -1.056546  6 Cl px         
-     7     -0.482657  1 C  px                27     -0.331124  6 Cl px         
-    33     -0.296678  6 Cl pz                37      0.274994  6 Cl pz         
-    23     -0.246220  5 H  s                 24     -0.172904  5 H  s          
-    21      0.154485  4 H  s          
+    31      1.031595  6 Cl px                35     -0.946757  6 Cl px         
+    33     -0.492599  6 Cl pz                37      0.454099  6 Cl pz         
+     7     -0.299332  1 C  px                27     -0.297783  6 Cl px         
+    23     -0.210702  5 H  s                 21      0.195522  4 H  s          
+     3      0.182980  1 C  px                32      0.178049  6 Cl py         
 
- Vector   27  Occ=0.000000D+00  E= 9.477407D-01
-              MO Center=  1.9D-02,  9.8D-01,  5.2D-02, r^2= 2.8D+00
+ Vector   26  Occ=0.000000D+00  E= 8.647880D-01
+              MO Center=  2.1D-01, -6.3D-01,  2.1D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.354525  1 C  px                 3     -0.729495  1 C  px         
-    23      0.520510  5 H  s                 31      0.384993  6 Cl px         
-    35     -0.379599  6 Cl px                21     -0.346797  4 H  s          
-     9     -0.241074  1 C  pz                19     -0.189871  3 H  s          
-     8      0.183188  1 C  py                16     -0.153167  2 F  px         
+    34      1.277920  6 Cl s                 36      1.224114  6 Cl py         
+     8      0.914244  1 C  py                30     -0.844804  6 Cl s          
+    32     -0.802166  6 Cl py                37     -0.735591  6 Cl pz         
+    35     -0.569044  6 Cl px                33      0.511817  6 Cl pz         
+    31      0.389129  6 Cl px                 9     -0.367080  1 C  pz         
 
- Vector   28  Occ=0.000000D+00  E= 9.517075D-01
-              MO Center= -2.2D-01,  9.2D-01, -3.8D-02, r^2= 2.9D+00
+ Vector   27  Occ=0.000000D+00  E= 9.451338D-01
+              MO Center= -8.2D-02,  3.5D-01, -8.5D-02, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.368952  1 C  pz                 5     -0.731170  1 C  pz         
-    19     -0.502333  3 H  s                 21      0.409588  4 H  s          
-    33      0.397423  6 Cl pz                37     -0.392385  6 Cl pz         
-     7      0.235042  1 C  px                18     -0.154460  2 F  pz         
+     7      1.268087  1 C  px                 9     -0.713722  1 C  pz         
+     3     -0.653599  1 C  px                35     -0.569164  6 Cl px         
+    23      0.465104  5 H  s                 21     -0.461287  4 H  s          
+    31      0.373934  6 Cl px                 5      0.368305  1 C  pz         
+    37      0.322550  6 Cl pz                33     -0.213913  6 Cl pz         
+
+ Vector   28  Occ=0.000000D+00  E= 9.560955D-01
+              MO Center= -1.8D-01,  1.4D-01, -3.1D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.219461  1 C  pz                 8      0.792514  1 C  py         
+     5     -0.617196  1 C  pz                 7      0.591239  1 C  px         
+    19     -0.480219  3 H  s                 37     -0.475889  6 Cl pz         
+    36     -0.428010  6 Cl py                 4     -0.370448  1 C  py         
+    33      0.305823  6 Cl pz                 3     -0.302556  1 C  px         
 
 
  center of mass
  --------------
- x =   0.00317143 y =  -0.05165896 z =  -0.00173873
+ x =   0.48868309 y =   0.68070333 z =   0.98423835
 
  moments of inertia (a.u.)
  ------------------
-        1028.562172362122         128.855768453223          -0.098106439284
-         128.855768453223          27.563380067613           0.534892211585
-          -0.098106439284           0.534892211585        1044.912908486323
+         841.262132207342          26.508657557571         -26.763537877628
+          26.508657557571         106.844829571488        -125.990589320766
+         -26.763537877628        -125.990589320766         782.677415995412
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.20   1.99  0.38  1.55  1.02  1.26
-    2 F    9     9.45   1.98  0.44  2.46  1.55  3.02
-    3 H    1     0.79   0.49  0.30
-    4 H    1     0.79   0.49  0.30
-    5 H    1     0.78   0.49  0.29
-    6 Cl  17    17.99   2.00  1.96  5.91  1.04  2.93  1.00  3.15
+    1 C    6     6.67   1.99  0.38  1.52  1.23  1.56
+    2 F    9     9.85   1.98  0.42  2.47  1.58  3.39
+    3 H    1     0.70   0.45  0.25
+    4 H    1     0.72   0.47  0.24
+    5 H    1     0.72   0.47  0.25
+    6 Cl  17    17.34   2.00  1.96  5.91  1.10  2.97  0.90  2.51
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -127847,19 +90613,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.295018      0.000000     -0.000000
-     1   0 1 0      2.564173      0.000000     -0.000000
-     1   0 0 1      0.024962      0.000000     -0.000000
+     1   1 0 0     -1.154063      0.000000     15.209044
+     1   0 1 0     -3.630584      0.000000     23.709099
+     1   0 0 1     -2.862303      0.000000     31.030649
 
-     2   2 0 0    -20.488393      0.000000     13.372170
-     2   1 1 0      2.845319      0.000000    -61.907807
-     2   1 0 1     -0.000688      0.000000      0.030250
-     2   0 2 0    -42.149532      0.000000    496.699604
-     2   0 1 1      0.059636      0.000000     -0.096830
-     2   0 0 2    -20.126251      0.000000      5.556443
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -19.770863      0.000000     22.829428
+     2   1 1 0     -2.375128      0.000000     -3.031631
+     2   1 0 1     -1.635696      0.000000     29.206980
+     2   0 2 0    -49.572361      0.000000    380.713938
+     2   0 1 1    -11.110204      0.000000     79.823858
+     2   0 0 2    -24.468466      0.000000     74.936034
 
                               NWChem Gradients Module
                               -----------------------
@@ -127876,42 +90639,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.245602   2.299845   0.021575    0.058644   0.056665  -0.009503
-   2 F      -0.659846   4.953599  -0.019170   -0.000286   0.000084   0.000194
-   3 H       0.811911   1.822791   1.691846    0.000119   0.000041  -0.000224
-   4 H       0.797577   1.764276  -1.638828   -0.058028  -0.059626   0.009347
-   5 H      -2.043317   1.352507   0.045414    0.000088   0.000155   0.000185
-   6 Cl      0.461533  -3.724767  -0.003256   -0.000538   0.002681   0.000001
+   1 C      -0.457639   0.999125  -0.636172    0.000122   0.027822   0.006439
+   2 F       0.621330   5.642230   2.365092    0.000189   0.008539   0.002677
+   3 H       0.060536   2.471768   0.610731   -0.004000  -0.023298  -0.012749
+   4 H       0.493305   0.959204  -2.423397    0.000379  -0.002677   0.001504
+   5 H      -2.433047   0.576715  -0.768246    0.001958  -0.003088   0.000946
+   6 Cl      0.837771  -2.180789   0.949575    0.001353  -0.007298   0.001183
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.35   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.35   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     1
- neb: final energy  -595.76264208007558     
+ neb: final energy  -595.65115723259021     
  neb: running bead                     2
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.49862968    1.05136147   -0.71072379     2.000
+     2    0.00457810    4.28713919    1.60205551     1.720
+     3    0.18834423    2.04470428    0.45477311     1.300
+     4    0.54376135    0.95863494   -2.27195830     1.300
+     5   -2.13313304    0.75906071   -0.18676823     1.300
+     6    0.57721643   -1.29548048    0.68585306     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     17,     0 )       0
+    2 (     24,     0 )       0
+    3 (      3,     0 )       0
+    4 (     13,     0 )       0
+    5 (     11,     0 )       0
+    6 (     24,     0 )       0
+ number of -cosmo- surface points =       92
+ molecular surface =     88.498 angstrom**2
+ molecular volume  =     55.009 angstrom**3
+ G(cav/disp)       =      1.302 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -127920,31 +90709,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.24536456    2.29994733    0.02170593     2.000
-     2   -0.42501766    4.96094532    0.36727271     1.720
-     3    0.80625167    1.78854727    1.67734856     1.300
-     4    0.77216464    1.75176693   -1.68214330     1.300
-     5   -2.06955011    1.35315958   -0.01496528     1.300
-     6    0.58790460   -3.41167175    0.29709434     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   171 )     171
-    2 (     23,   358 )     358
-    3 (     10,   134 )     134
-    4 (     10,   143 )     143
-    5 (     14,   137 )     137
-    6 (     28,   507 )     507
- number of -cosmo- surface points =      105
- molecular surface =     89.799 angstrom**2
- molecular volume  =     55.417 angstrom**3
- G(cav/disp)       =      1.309 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -127980,7 +90744,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at     280.4s
+ Forming initial guess at     289.8s
 
 
  Loading old vectors from job with title :
@@ -127988,7 +90752,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     280.4s
+ Starting SCF solution at     289.8s
 
 
 
@@ -128001,283 +90765,283 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 105
-rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 105
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.820D+04 #integrals = 1.683D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.7575364230  2.70D-06  8.74D-07    275.1
-                 2     -595.7575365147  1.37D-06  4.76D-07    275.2
-                 3     -595.7575365926  1.01D-06  2.80D-07    275.3
-                 4     -595.7575365078  3.74D-07  1.10D-07    275.4
+                 1     -595.3958257129  2.32D-07  1.24D-07    289.8
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7575365078
- (electrostatic) solvation energy =       595.7575365078 (******** kcal/mol)
+                 sol phase energy =      -595.3958257129
+ (electrostatic) solvation energy =       595.3958257129 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.757536507826
-      One-electron energy =  -1003.227052813033
-      Two-electron energy =    319.044869389746
- Nuclear repulsion energy =     81.883556171683
-             COSMO energy =      6.541090743778
+         Total SCF energy =   -595.395825712860
+      One-electron energy =  -1056.639519355428
+      Two-electron energy =    346.122541812684
+ Nuclear repulsion energy =    108.112742964427
+             COSMO energy =      7.008408865457
 
-        Time for solution =      0.3s
+        Time for solution =      0.0s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9722
-    2  -26.1088
-    3  -11.2222
-    4  -10.3611
-    5   -7.8240
-    6   -7.8240
-    7   -7.8239
-    8   -1.5371
-    9   -0.9469
-   10   -0.9233
-   11   -0.6628
-   12   -0.6532
-   13   -0.6212
-   14   -0.5025
-   15   -0.5017
-   16   -0.3625
-   17   -0.3624
-   18   -0.3589
-   19    0.3031
-   20    0.3420
-   21    0.3646
-   22    0.3878
-   23    0.7440
-   24    0.8688
-   25    0.8728
-   26    0.8828
-   27    0.9593
-   28    0.9627
+    1 -104.0508
+    2  -25.8171
+    3  -11.0790
+    4  -10.4575
+    5   -7.9223
+    6   -7.9161
+    7   -7.9159
+    8   -1.2783
+    9   -1.2152
+   10   -0.8672
+   11   -0.6892
+   12   -0.6487
+   13   -0.5112
+   14   -0.4169
+   15   -0.4084
+   16   -0.3608
+   17   -0.3583
+   18   -0.2843
+   19    0.3136
+   20    0.3464
+   21    0.3897
+   22    0.5281
+   23    0.7720
+   24    0.8181
+   25    0.8340
+   26    0.8446
+   27    0.9273
+   28    1.0668
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    9  Occ=2.000000D+00  E=-9.468547D-01
-              MO Center=  2.0D-01, -1.0D+00,  1.3D-01, r^2= 2.7D+00
+ Vector    8  Occ=2.000000D+00  E=-1.278349D+00
+              MO Center=  4.0D-03,  1.9D+00,  6.9D-01, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.483452  6 Cl s                 30      0.479034  6 Cl s          
-    26     -0.400881  6 Cl s                  6      0.275037  1 C  s          
+    15      0.730918  2 F  s                 10     -0.226370  2 F  s          
+    11      0.206493  2 F  s                  6      0.165435  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.232612D-01
-              MO Center= -1.6D-02,  5.2D-01,  6.7D-02, r^2= 3.1D+00
+ Vector    9  Occ=2.000000D+00  E=-1.215229D+00
+              MO Center=  4.6D-02,  2.3D-01,  1.9D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.500842  1 C  s                 34     -0.293543  6 Cl s          
-    30     -0.278239  6 Cl s                 15     -0.246863  2 F  s          
-    26      0.235814  6 Cl s                  2      0.183963  1 C  s          
-     1     -0.173530  1 C  s          
+     6      0.439395  1 C  s                 30      0.414019  6 Cl s          
+    15     -0.329199  2 F  s                 26     -0.328867  6 Cl s          
+    34      0.226919  6 Cl s          
 
- Vector   11  Occ=2.000000D+00  E=-6.627590D-01
-              MO Center= -1.7D-01,  1.9D+00,  1.2D-01, r^2= 1.3D+00
+ Vector   10  Occ=2.000000D+00  E=-8.672335D-01
+              MO Center=  1.4D-02,  1.1D-03,  7.0D-02, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.332011  2 F  pz                14      0.308750  2 F  pz         
-     5      0.224050  1 C  pz                16      0.222214  2 F  px         
-     9      0.208386  1 C  pz                12      0.205893  2 F  px         
+     6      0.559296  1 C  s                 34     -0.512421  6 Cl s          
+    30     -0.390011  6 Cl s                 26      0.313993  6 Cl s          
+     1     -0.161222  1 C  s                  2      0.151828  1 C  s          
 
- Vector   12  Occ=2.000000D+00  E=-6.532196D-01
-              MO Center= -2.1D-01,  2.0D+00,  6.0D-02, r^2= 1.3D+00
+ Vector   11  Occ=2.000000D+00  E=-6.892276D-01
+              MO Center= -2.0D-01,  3.6D-01, -3.8D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.366537  2 F  px                12      0.340069  2 F  px         
-    18     -0.224030  2 F  pz                 7      0.220480  1 C  px         
-     3      0.212276  1 C  px                14     -0.207792  2 F  pz         
+     3      0.308290  1 C  px                 7      0.254413  1 C  px         
+    23     -0.209824  5 H  s                 21      0.203970  4 H  s          
+     5     -0.199125  1 C  pz                31      0.175119  6 Cl px         
+     9     -0.168304  1 C  pz         
 
- Vector   13  Occ=2.000000D+00  E=-6.212352D-01
-              MO Center= -1.7D-01,  2.1D+00,  1.6D-01, r^2= 1.3D+00
+ Vector   12  Occ=2.000000D+00  E=-6.486898D-01
+              MO Center= -1.0D-01,  5.4D-01, -9.3D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.462072  2 F  py                13      0.389588  2 F  py         
-     4     -0.266379  1 C  py                18      0.174103  2 F  pz         
-    14      0.152537  2 F  pz         
+     5      0.247407  1 C  pz                19      0.213323  3 H  s          
+     4      0.205792  1 C  py                 9      0.198644  1 C  pz         
+    33      0.185949  6 Cl pz                 8      0.163920  1 C  py         
+    15     -0.154830  2 F  s          
 
- Vector   14  Occ=2.000000D+00  E=-5.025057D-01
-              MO Center= -3.0D-01,  1.6D+00,  2.7D-02, r^2= 1.7D+00
+ Vector   13  Occ=2.000000D+00  E=-5.111887D-01
+              MO Center=  6.7D-02, -6.7D-02,  9.5D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.424312  2 F  px                12      0.355329  2 F  px         
-     3     -0.304634  1 C  px                24      0.248138  5 H  s          
-    23      0.225551  5 H  s                  7     -0.163753  1 C  px         
-    22     -0.161086  4 H  s          
+    32      0.412858  6 Cl py                34     -0.260008  6 Cl s          
+    36      0.234152  6 Cl py                 4     -0.231266  1 C  py         
+    33     -0.211782  6 Cl pz                 8     -0.191930  1 C  py         
+    28     -0.191056  6 Cl py                 9      0.154372  1 C  pz         
+    31     -0.154498  6 Cl px         
 
- Vector   15  Occ=2.000000D+00  E=-5.017297D-01
-              MO Center=  8.0D-03,  1.7D+00,  1.5D-01, r^2= 1.6D+00
+ Vector   14  Occ=2.000000D+00  E=-4.168500D-01
+              MO Center=  2.1D-01,  3.7D-02,  3.9D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.419199  2 F  pz                14      0.351699  2 F  pz         
-     5     -0.303013  1 C  pz                19     -0.216872  3 H  s          
-    20     -0.207347  3 H  s                 22      0.191589  4 H  s          
-    21      0.173057  4 H  s                  9     -0.172080  1 C  pz         
+    33      0.433231  6 Cl pz                37      0.401270  6 Cl pz         
+    36      0.253252  6 Cl py                32      0.251242  6 Cl py         
+    17      0.208226  2 F  py                29     -0.199208  6 Cl pz         
+    13      0.175496  2 F  py                18      0.173961  2 F  pz         
 
- Vector   16  Occ=2.000000D+00  E=-3.625263D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.6D-01, r^2= 1.3D+00
+ Vector   15  Occ=2.000000D+00  E=-4.083887D-01
+              MO Center=  2.1D-01, -4.7D-01,  2.7D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.580183  6 Cl pz                33      0.548996  6 Cl pz         
-    29     -0.262806  6 Cl pz         
+    31      0.512958  6 Cl px                35      0.495454  6 Cl px         
+    27     -0.235944  6 Cl px                33     -0.234017  6 Cl pz         
+    37     -0.229090  6 Cl pz                 3     -0.151877  1 C  px         
 
- Vector   17  Occ=2.000000D+00  E=-3.623521D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.6D-01, r^2= 1.3D+00
+ Vector   16  Occ=2.000000D+00  E=-3.607777D-01
+              MO Center=  2.6D-03,  2.2D+00,  8.3D-01, r^2= 5.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.581180  6 Cl px                31      0.550302  6 Cl px         
-    27     -0.263391  6 Cl px         
+    18      0.430661  2 F  pz                16     -0.357910  2 F  px         
+    14      0.339898  2 F  pz                17     -0.307113  2 F  py         
+    12     -0.283149  2 F  px                13     -0.243295  2 F  py         
 
- Vector   18  Occ=2.000000D+00  E=-3.589189D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.6D-01, r^2= 1.4D+00
+ Vector   17  Occ=2.000000D+00  E=-3.582675D-01
+              MO Center=  6.7D-03,  2.2D+00,  8.2D-01, r^2= 6.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.575273  6 Cl py                32      0.552462  6 Cl py         
-    28     -0.263575  6 Cl py         
+    16      0.516189  2 F  px                12      0.411540  2 F  px         
+    20      0.326018  3 H  s                 18      0.293591  2 F  pz         
+    14      0.227080  2 F  pz                 6     -0.214456  1 C  s          
+    17     -0.190238  2 F  py                13     -0.163509  2 F  py         
 
- Vector   19  Occ=0.000000D+00  E= 3.030626D-01
-              MO Center= -3.9D-02,  9.8D-01,  1.0D-01, r^2= 2.9D+00
+ Vector   18  Occ=2.000000D+00  E=-2.842928D-01
+              MO Center=  7.9D-03,  1.4D+00,  5.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.842985  1 C  s                 20     -1.173984  3 H  s          
-    22     -0.945201  4 H  s                 24     -0.938528  5 H  s          
-     8     -0.892958  1 C  py                15      0.271366  2 F  s          
-     4     -0.210395  1 C  py                 7      0.179434  1 C  px         
+    17      0.430902  2 F  py                 6      0.368435  1 C  s          
+    13      0.338675  2 F  py                18      0.312630  2 F  pz         
+    36     -0.255258  6 Cl py                14      0.245236  2 F  pz         
+     9      0.226817  1 C  pz                 4      0.223159  1 C  py         
+    32     -0.220156  6 Cl py                 8      0.208669  1 C  py         
 
- Vector   20  Occ=0.000000D+00  E= 3.420399D-01
-              MO Center= -2.1D-01,  1.0D+00, -2.7D-01, r^2= 2.6D+00
+ Vector   19  Occ=0.000000D+00  E= 3.136373D-01
+              MO Center= -9.3D-02, -2.6D-02, -1.7D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.066534  1 C  s                 22     -1.017345  4 H  s          
-    24     -0.909534  5 H  s                  9     -0.830558  1 C  pz         
-    20      0.782689  3 H  s                  7     -0.477462  1 C  px         
-    15     -0.399325  2 F  s                  8      0.339428  1 C  py         
-    17      0.336903  2 F  py                 5     -0.184514  1 C  pz         
+     6      2.790635  1 C  s                 34     -1.284851  6 Cl s          
+    24     -0.983320  5 H  s                 36     -0.981359  6 Cl py         
+     8     -0.964075  1 C  py                22     -0.865269  4 H  s          
+    37      0.675348  6 Cl pz                35      0.478834  6 Cl px         
+     9      0.253758  1 C  pz                 4     -0.211741  1 C  py         
 
- Vector   21  Occ=0.000000D+00  E= 3.646069D-01
-              MO Center= -3.7D-01,  8.4D-01, -3.7D-01, r^2= 2.6D+00
+ Vector   20  Occ=0.000000D+00  E= 3.463531D-01
+              MO Center= -7.9D-02,  3.6D-01, -5.9D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.505640  5 H  s                 22      1.412062  4 H  s          
-     7     -1.191725  1 C  px                 9      0.639805  1 C  pz         
-     3     -0.285559  1 C  px                 8     -0.161239  1 C  py         
-    16      0.158505  2 F  px                 5      0.154628  1 C  pz         
+    22      1.379603  4 H  s                  9      1.021152  1 C  pz         
+    24      0.775517  5 H  s                 34     -0.776038  6 Cl s          
+    36     -0.742852  6 Cl py                 6     -0.668698  1 C  s          
+     8     -0.631343  1 C  py                 7      0.396237  1 C  px         
+    37      0.351285  6 Cl pz                35      0.334744  6 Cl px         
 
- Vector   22  Occ=0.000000D+00  E= 3.877735D-01
-              MO Center=  2.2D-01,  1.1D+00,  5.7D-01, r^2= 2.2D+00
+ Vector   21  Occ=0.000000D+00  E= 3.897479D-01
+              MO Center= -6.9D-01,  3.3D-01, -5.7D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.535310  3 H  s                  9     -0.945088  1 C  pz         
-     6     -0.866694  1 C  s                  8     -0.634789  1 C  py         
-    15      0.535997  2 F  s                  7     -0.447036  1 C  px         
-    22     -0.417503  4 H  s                 17     -0.414603  2 F  py         
-    24     -0.381932  5 H  s                  5     -0.206016  1 C  pz         
+    24      2.411604  5 H  s                 22     -1.821516  4 H  s          
+     7      1.696681  1 C  px                 9     -1.140530  1 C  pz         
+     6     -0.498645  1 C  s                 20      0.231732  3 H  s          
+     3      0.214018  1 C  px                37      0.186326  6 Cl pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.440076D-01
-              MO Center=  2.9D-01, -1.7D+00,  1.4D-01, r^2= 2.8D+00
+ Vector   22  Occ=0.000000D+00  E= 5.280673D-01
+              MO Center=  1.3D-01,  6.7D-01,  1.8D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.745116  6 Cl s                 34     -1.609423  6 Cl s          
-    26     -0.416600  6 Cl s                  6     -0.397272  1 C  s          
-     4     -0.258732  1 C  py                32     -0.197601  6 Cl py         
-    20      0.187259  3 H  s                 36      0.177748  6 Cl py         
-     8      0.150323  1 C  py         
+    20      3.134109  3 H  s                  6     -1.933280  1 C  s          
+     9     -1.221094  1 C  pz                 8     -1.087877  1 C  py         
+     7     -0.890516  1 C  px                30     -0.585789  6 Cl s          
+    34      0.561888  6 Cl s                 15     -0.555382  2 F  s          
+    24     -0.526583  5 H  s                 17      0.313587  2 F  py         
 
- Vector   24  Occ=0.000000D+00  E= 8.688258D-01
-              MO Center=  2.6D-01, -1.5D+00,  1.6D-01, r^2= 2.8D+00
+ Vector   23  Occ=0.000000D+00  E= 7.719950D-01
+              MO Center=  3.9D-01, -9.4D-01,  4.3D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.835665  6 Cl pz                31      0.809833  6 Cl px         
-    37      0.772429  6 Cl pz                35     -0.748968  6 Cl px         
-     9      0.361025  1 C  pz                 7     -0.345885  1 C  px         
-    21      0.247919  4 H  s                 29      0.242873  6 Cl pz         
-    27     -0.235334  6 Cl px                23     -0.160936  5 H  s          
+    34      1.042095  6 Cl s                 30     -0.939457  6 Cl s          
+    32      0.856837  6 Cl py                36     -0.746366  6 Cl py         
+     8      0.458311  1 C  py                 6      0.372663  1 C  s          
+    33     -0.357055  6 Cl pz                31     -0.323593  6 Cl px         
+    20     -0.313605  3 H  s                 37      0.286699  6 Cl pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.727903D-01
-              MO Center=  2.8D-01, -1.5D+00,  1.4D-01, r^2= 2.8D+00
+ Vector   24  Occ=0.000000D+00  E= 8.181180D-01
+              MO Center=  1.5D-01, -7.3D-01,  7.4D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.856616  6 Cl px                33      0.805435  6 Cl pz         
-    35     -0.793509  6 Cl px                37     -0.747052  6 Cl pz         
-     9     -0.346120  1 C  pz                 7     -0.337345  1 C  px         
-    27     -0.248798  6 Cl px                29     -0.233871  6 Cl pz         
-    23     -0.199502  5 H  s                 19      0.178514  3 H  s          
+    37      1.072446  6 Cl pz                33     -0.926916  6 Cl pz         
+    34     -0.900088  6 Cl s                 35      0.634802  6 Cl px         
+    30      0.628605  6 Cl s                 31     -0.534783  6 Cl px         
+    32     -0.389631  6 Cl py                20      0.315281  3 H  s          
+    24      0.315290  5 H  s                 22      0.259734  4 H  s          
 
- Vector   26  Occ=0.000000D+00  E= 8.827822D-01
-              MO Center=  1.8D-01, -9.6D-01,  1.1D-01, r^2= 3.6D+00
+ Vector   25  Occ=0.000000D+00  E= 8.339657D-01
+              MO Center=  3.5D-01, -6.9D-01,  3.4D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.027226  6 Cl py                36     -0.924531  6 Cl py         
-     4     -0.505281  1 C  py                 8      0.380622  1 C  py         
-     6     -0.340455  1 C  s                 28     -0.300062  6 Cl py         
-    33      0.228522  6 Cl pz                20      0.215717  3 H  s          
-    37     -0.216526  6 Cl pz                19      0.167364  3 H  s          
+    35     -1.104052  6 Cl px                31      1.026912  6 Cl px         
+    37      0.706177  6 Cl pz                33     -0.629086  6 Cl pz         
+    24     -0.344376  5 H  s                 22      0.319763  4 H  s          
+    27     -0.290556  6 Cl px                29      0.176595  6 Cl pz         
+     9     -0.171417  1 C  pz                36     -0.153512  6 Cl py         
 
- Vector   27  Occ=0.000000D+00  E= 9.593246D-01
-              MO Center= -1.6D-01,  1.0D+00, -1.1D-01, r^2= 2.6D+00
+ Vector   26  Occ=0.000000D+00  E= 8.445642D-01
+              MO Center= -3.6D-01,  1.9D-01, -3.7D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.193196  1 C  pz                 7      0.800891  1 C  px         
-     5     -0.635171  1 C  pz                19     -0.513370  3 H  s          
-     3     -0.436402  1 C  px                23      0.306484  5 H  s          
-    37     -0.306027  6 Cl pz                33      0.304323  6 Cl pz         
-    21      0.237544  4 H  s                 31      0.194586  6 Cl px         
+    34      1.641552  6 Cl s                 30     -1.195052  6 Cl s          
+    20     -0.779537  3 H  s                  8      0.720765  1 C  py         
+    36      0.662136  6 Cl py                 7      0.619287  1 C  px         
+     9      0.536188  1 C  pz                24     -0.478794  5 H  s          
+    22     -0.468960  4 H  s                 23      0.414826  5 H  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.627431D-01
-              MO Center= -5.7D-02,  9.6D-01,  1.3D-01, r^2= 2.8D+00
+ Vector   27  Occ=0.000000D+00  E= 9.272527D-01
+              MO Center=  3.3D-01,  5.4D-01,  2.1D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.100534  1 C  px                 9     -0.758904  1 C  pz         
-     3     -0.612717  1 C  px                21     -0.482409  4 H  s          
-    23      0.442171  5 H  s                  5      0.421732  1 C  pz         
-    35     -0.335902  6 Cl px                31      0.332809  6 Cl px         
-    37      0.235792  6 Cl pz                33     -0.234100  6 Cl pz         
+    20      1.912115  3 H  s                 34     -1.472316  6 Cl s          
+    36     -1.152993  6 Cl py                30      0.960891  6 Cl s          
+     7      0.745770  1 C  px                32      0.496213  6 Cl py         
+     6     -0.493509  1 C  s                 15     -0.469345  2 F  s          
+     4     -0.403719  1 C  py                19     -0.399855  3 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.066846D+00
+              MO Center= -9.6D-02,  6.3D-01, -9.5D-02, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     -1.567412  1 C  pz                 7      1.464011  1 C  px         
+    34      1.015641  6 Cl s                 20     -0.954424  3 H  s          
+    22     -0.880467  4 H  s                 24      0.837047  5 H  s          
+     8      0.708265  1 C  py                36      0.706744  6 Cl py         
+     5      0.664104  1 C  pz                21     -0.541763  4 H  s          
 
 
  center of mass
  --------------
- x =   0.13109502 y =   0.10840470 z =   0.25521109
+ x =   0.18663414 y =   0.76177633 z =   0.63590670
 
  moments of inertia (a.u.)
  ------------------
-         952.266429012440         117.954420412486          -0.855147544307
-         117.954420412486          27.476376300200           2.104889499525
-          -0.855147544307           2.104889499525         966.045213321939
+         435.637751100602          42.593777860968          -9.290485471426
+          42.593777860968          65.970487143876         -55.627455859576
+          -9.290485471426         -55.627455859576         403.969972818538
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.19   1.99  0.38  1.54  1.02  1.26
-    2 F    9     9.46   1.98  0.44  2.46  1.55  3.02
-    3 H    1     0.78   0.49  0.29
-    4 H    1     0.79   0.48  0.31
-    5 H    1     0.79   0.48  0.31
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.14
+    1 C    6     7.04   1.99  0.39  1.90  1.22  1.54
+    2 F    9     9.81   1.98  0.42  2.49  1.56  3.36
+    3 H    1     0.56   0.52  0.04
+    4 H    1     0.76   0.51  0.25
+    5 H    1     0.75   0.55  0.20
+    6 Cl  17    17.09   2.00  1.96  5.91  1.11  3.12  0.86  2.14
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -128286,19 +91050,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.497653      0.000000      4.205898
-     1   0 1 0      2.246562      0.000000      5.343246
-     1   0 0 1     -0.426542      0.000000      8.466534
+     1   1 0 0     -0.304951      0.000000      5.461077
+     1   0 1 0     -2.721887      0.000000     26.631653
+     1   0 0 1     -1.627272      0.000000     19.809705
 
-     2   2 0 0    -20.576454      0.000000     13.392041
-     2   1 1 0      2.743040      0.000000    -56.465656
-     2   1 0 1     -0.069348      0.000000      1.616886
-     2   0 2 0    -40.161735      0.000000    459.207553
-     2   0 1 1      0.376250      0.000000     -0.500245
-     2   0 0 2    -20.258993      0.000000      8.360664
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -19.156100      0.000000     12.037424
+     2   1 1 0      0.570657      0.000000    -16.393733
+     2   1 0 1     -0.911775      0.000000      8.171046
+     2   0 2 0    -35.951257      0.000000    206.254782
+     2   0 1 1     -5.032712      0.000000     40.836221
+     2   0 0 2    -21.785686      0.000000     39.530207
 
                               NWChem Gradients Module
                               -----------------------
@@ -128315,2706 +91076,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.245365   2.299947   0.021706   -0.007617   0.005478  -0.011713
-   2 F      -0.425018   4.960945   0.367273    0.011219  -0.003172   0.018146
-   3 H       0.806252   1.788547   1.677349   -0.001814   0.015533   0.002846
-   4 H       0.772165   1.751767  -1.682143    0.002155  -0.012507  -0.006515
-   5 H      -2.069550   1.353160  -0.014965   -0.003293  -0.012464  -0.003137
-   6 Cl      0.587905  -3.411672   0.297094   -0.000650   0.007132   0.000373
+   1 C      -0.498630   1.051361  -0.710724    0.001889   0.035904   0.203850
+   2 F       0.004578   4.287139   1.602056   -0.006892  -0.088980  -0.064109
+   3 H       0.188344   2.044704   0.454773   -0.067751  -0.196391  -0.099651
+   4 H       0.543761   0.958635  -2.271958    0.005908  -0.030521   0.094020
+   5 H      -2.133133   0.759061  -0.186768    0.196473  -0.023765   0.013391
+   6 Cl      0.577216  -1.295480   0.685853   -0.129627   0.303753  -0.147500
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     2
- neb: final energy  -595.75753650782553     
+ neb: final energy  -595.39582571286030     
  neb: running bead                     3
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.23941214    2.22038434    0.02037044     2.000
-     2   -0.13884765    4.99190830    0.88240180     1.720
-     3    0.80644629    1.78861100    1.67743897     1.300
-     4    0.75511394    1.75025767   -1.74597498     1.300
-     5   -2.11770816    1.34561969   -0.05213800     1.300
-     6    0.62146871   -3.15914301    0.35865641     2.050
+     1   -0.62630379    0.99718522   -1.21868261     2.000
+     2    0.43194455    4.71796047    2.66324591     1.720
+     3   -0.15340525    2.57253145   -0.06441118     1.300
+     4    0.80684687    0.96585519   -2.47218069     1.300
+     5   -2.22453462    0.72877646   -0.10283659     1.300
+     6    0.74580990   -1.80131324    1.17826198     2.050
  number of segments per atom =         32
- number of   points per atom =        640
+ number of   points per atom =         32
  atom (   nspa,  nppa )
  ----------------------
-    1 (     18,   171 )     171
-    2 (     24,   371 )     371
-    3 (     10,   121 )     121
-    4 (     10,   149 )     149
-    5 (     14,   140 )     140
-    6 (     28,   501 )     501
- number of -cosmo- surface points =      104
- molecular surface =     89.926 angstrom**2
- molecular volume  =     55.454 angstrom**3
- G(cav/disp)       =      1.310 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     281.2s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     281.2s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 104
-rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 104
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.897D+04 #integrals = 1.732D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7314001566  1.21D-05  3.59D-06    276.0
-                 2     -595.7314002061  1.32D-06  4.37D-07    276.0
-                 3     -595.7314001970  1.19D-06  4.03D-07    276.2
-                 4     -595.7314002568  6.37D-07  2.82D-07    276.3
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7314002568
- (electrostatic) solvation energy =       595.7314002568 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.731400256798
-      One-electron energy =  -1004.088522164921
-      Two-electron energy =    319.631464382431
- Nuclear repulsion energy =     82.141373955984
-             COSMO energy =      6.584283569708
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9723
-    2  -26.0846
-    3  -11.2285
-    4  -10.3613
-    5   -7.8242
-    6   -7.8241
-    7   -7.8241
-    8   -1.4910
-    9   -0.9508
-   10   -0.9180
-   11   -0.6477
-   12   -0.6223
-   13   -0.5762
-   14   -0.5080
-   15   -0.4965
-   16   -0.3631
-   17   -0.3628
-   18   -0.3571
-   19    0.2766
-   20    0.3078
-   21    0.3584
-   22    0.3829
-   23    0.7425
-   24    0.8662
-   25    0.8734
-   26    0.8990
-   27    0.9628
-   28    0.9690
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.490957D+00
-              MO Center= -7.6D-02,  2.5D+00,  4.4D-01, r^2= 4.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.782698  2 F  s                 10     -0.246676  2 F  s          
-    11      0.235273  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.507695D-01
-              MO Center=  2.1D-01, -9.2D-01,  1.5D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.474451  6 Cl s                 34      0.476559  6 Cl s          
-    26     -0.396699  6 Cl s                  6      0.286131  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.180086D-01
-              MO Center=  1.0D-02,  4.5D-01,  9.4D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.511521  1 C  s                 34     -0.306072  6 Cl s          
-    30     -0.284952  6 Cl s                 26      0.242650  6 Cl s          
-    15     -0.214949  2 F  s                  2      0.184828  1 C  s          
-     1     -0.175015  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.477267D-01
-              MO Center= -9.5D-02,  1.8D+00,  2.2D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.253521  1 C  pz                17     -0.244418  2 F  py         
-    18      0.221556  2 F  pz                13     -0.217028  2 F  py         
-     9      0.206973  1 C  pz                14      0.206006  2 F  pz         
-    16      0.171727  2 F  px                19      0.160631  3 H  s          
-    12      0.158113  2 F  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.223192D-01
-              MO Center= -1.3D-01,  1.9D+00,  1.6D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.342270  2 F  px                12      0.313737  2 F  px         
-     7      0.239421  1 C  px                 3      0.231236  1 C  px         
-    18     -0.206092  2 F  pz                14     -0.188924  2 F  pz         
-
- Vector   13  Occ=2.000000D+00  E=-5.762283D-01
-              MO Center= -6.9D-02,  2.2D+00,  3.7D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.353784  2 F  pz                17      0.340474  2 F  py         
-    14      0.304673  2 F  pz                13      0.283163  2 F  py         
-     4     -0.226272  1 C  py                 8     -0.168300  1 C  py         
-    16      0.156334  2 F  px         
-
- Vector   14  Occ=2.000000D+00  E=-5.079869D-01
-              MO Center= -1.7D-01,  1.8D+00,  8.7D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.395992  2 F  px                12      0.335380  2 F  px         
-     3     -0.249815  1 C  px                18     -0.219309  2 F  pz         
-    24      0.212548  5 H  s                 22     -0.209505  4 H  s          
-    23      0.188321  5 H  s                 14     -0.185569  2 F  pz         
-    21     -0.184544  4 H  s          
-
- Vector   15  Occ=2.000000D+00  E=-4.965388D-01
-              MO Center=  9.9D-03,  1.8D+00,  3.8D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18     -0.307100  2 F  pz                17      0.292467  2 F  py         
-    14     -0.261824  2 F  pz                13      0.240892  2 F  py         
-     5      0.239497  1 C  pz                19      0.219325  3 H  s          
-    16     -0.209895  2 F  px                12     -0.177977  2 F  px         
-    20      0.169945  3 H  s                  9      0.156824  1 C  pz         
-
- Vector   16  Occ=2.000000D+00  E=-3.631207D-01
-              MO Center=  3.3D-01, -1.7D+00,  1.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.545776  6 Cl pz                33      0.516219  6 Cl pz         
-    29     -0.247142  6 Cl pz                35      0.189994  6 Cl px         
-    31      0.179795  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.628452D-01
-              MO Center=  3.3D-01, -1.7D+00,  1.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.550031  6 Cl px                31      0.520513  6 Cl px         
-    27     -0.249151  6 Cl px                37     -0.186874  6 Cl pz         
-    33     -0.176754  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.570660D-01
-              MO Center=  3.2D-01, -1.6D+00,  2.0D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.572691  6 Cl py                32      0.546995  6 Cl py         
-    28     -0.261033  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 2.766487D-01
-              MO Center= -6.8D-02,  1.4D+00,  1.6D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.884854  3 H  s                  8      0.829156  1 C  py         
-    15     -0.440219  2 F  s                 17      0.388212  2 F  py         
-     9     -0.370818  1 C  pz                 4      0.343251  1 C  py         
-     7     -0.325570  1 C  px                13      0.220335  2 F  py         
-     6     -0.206678  1 C  s                 18      0.173349  2 F  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.077752D-01
-              MO Center= -2.4D-01,  8.0D-01, -3.4D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.140319  1 C  s                 22     -1.270702  4 H  s          
-    24     -1.219551  5 H  s                 20     -0.646386  3 H  s          
-     8     -0.394650  1 C  py                 9     -0.318898  1 C  pz         
-     1     -0.168186  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.584100D-01
-              MO Center= -3.7D-01,  8.4D-01, -4.0D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.460727  5 H  s                 22      1.399493  4 H  s          
-     7     -1.149690  1 C  px                 9      0.660842  1 C  pz         
-     3     -0.280800  1 C  px                 5      0.162292  1 C  pz         
-     8     -0.162166  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 3.829080D-01
-              MO Center=  2.7D-01,  1.0D+00,  6.4D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.833670  3 H  s                  9     -1.199341  1 C  pz         
-     7     -0.653943  1 C  px                 6     -0.633837  1 C  s          
-    24     -0.617797  5 H  s                 22     -0.612967  4 H  s          
-     8     -0.403089  1 C  py                15      0.332912  2 F  s          
-    17     -0.290557  2 F  py                 5     -0.244923  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.424976D-01
-              MO Center=  3.1D-01, -1.6D+00,  1.7D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.741774  6 Cl s                 34     -1.598494  6 Cl s          
-    26     -0.417581  6 Cl s                  6     -0.329629  1 C  s          
-     4     -0.248461  1 C  py                32     -0.219560  6 Cl py         
-    36      0.209525  6 Cl py                 8      0.179191  1 C  py         
-    20      0.170744  3 H  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.661857D-01
-              MO Center=  2.7D-01, -1.3D+00,  1.9D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.899302  6 Cl px                35     -0.827302  6 Cl px         
-    33     -0.720488  6 Cl pz                37      0.662909  6 Cl pz         
-     7     -0.397250  1 C  px                 9      0.336171  1 C  pz         
-    27     -0.261668  6 Cl px                21      0.248052  4 H  s          
-    29      0.209636  6 Cl pz                23     -0.201600  5 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.734499D-01
-              MO Center=  2.8D-01, -1.4D+00,  1.5D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.920086  6 Cl pz                37     -0.853318  6 Cl pz         
-    31      0.736153  6 Cl px                35     -0.681683  6 Cl px         
-     9     -0.469671  1 C  pz                 7     -0.348096  1 C  px         
-    29     -0.267176  6 Cl pz                20      0.244421  3 H  s          
-    27     -0.213825  6 Cl px                19      0.202359  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 8.990315D-01
-              MO Center=  2.2D-01, -1.0D+00,  1.5D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.083213  6 Cl py                36     -0.974258  6 Cl py         
-     4     -0.448850  1 C  py                 8      0.342429  1 C  py         
-    28     -0.315895  6 Cl py                 6     -0.262889  1 C  s          
-    20      0.173696  3 H  s                 19      0.162920  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.628053D-01
-              MO Center= -1.6D-01,  9.3D-01, -1.5D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.210925  1 C  pz                 7      0.854995  1 C  px         
-     5     -0.630252  1 C  pz                 3     -0.468359  1 C  px         
-    19     -0.469318  3 H  s                 37     -0.328334  6 Cl pz         
-    23      0.323692  5 H  s                 33      0.320555  6 Cl pz         
-    21      0.229751  4 H  s                 35     -0.221764  6 Cl px         
-
- Vector   28  Occ=0.000000D+00  E= 9.690074D-01
-              MO Center= -5.2D-02,  8.6D-01,  1.3D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.030444  1 C  px                 9     -0.772599  1 C  pz         
-     3     -0.593259  1 C  px                21     -0.484731  4 H  s          
-     5      0.438903  1 C  pz                23      0.429439  5 H  s          
-    35     -0.381861  6 Cl px                31      0.369800  6 Cl px         
-    37      0.276049  6 Cl pz                33     -0.268238  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.22699743 y =   0.23095850 z =   0.42656243
-
- moments of inertia (a.u.)
- ------------------
-         898.690669109430          91.904967887812           1.126231885968
-          91.904967887812          29.408366177726         -37.683270788408
-           1.126231885968         -37.683270788408         902.791922577297
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.25   1.99  0.38  1.50  1.06  1.32
-    2 F    9     9.46   1.98  0.44  2.44  1.55  3.05
-    3 H    1     0.75   0.49  0.26
-    4 H    1     0.78   0.47  0.31
-    5 H    1     0.78   0.47  0.31
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.13
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.638404      0.000000      7.322718
-     1   0 1 0      1.833402      0.000000      9.428538
-     1   0 0 1     -0.718700      0.000000     14.040324
-
-     2   2 0 0    -20.471601      0.000000     12.788455
-     2   1 1 0      2.255946      0.000000    -42.889366
-     2   1 0 1     -0.092955      0.000000      2.802025
-     2   0 2 0    -39.677038      0.000000    431.589338
-     2   0 1 1     -0.581214      0.000000     20.527626
-     2   0 0 2    -20.428341      0.000000     15.061920
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.239412   2.220384   0.020370    0.008212  -0.019227  -0.023830
-   2 F      -0.138848   4.991908   0.882402    0.022303   0.022538   0.043453
-   3 H       0.806446   1.788611   1.677439   -0.024424   0.028868   0.001824
-   4 H       0.755114   1.750258  -1.745975    0.003120  -0.022721  -0.015669
-   5 H      -2.117708   1.345620  -0.052138   -0.008214  -0.022788  -0.006839
-   6 Cl      0.621469  -3.159143   0.358656   -0.000997   0.013330   0.001062
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     3
- neb: final energy  -595.73140025679766     
- neb: running bead                     4
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.21300666    1.98528809    0.00072967     2.000
-     2    0.09792017    5.08794716    1.30758463     1.720
-     3    0.80345351    1.88928119    1.69942856     1.300
-     4    0.77159278    1.72334070   -1.78279936     1.300
-     5   -2.15487356    1.31601374   -0.05984844     1.300
-     6    0.60614466   -3.03389593    0.35033345     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   169 )     169
-    2 (     24,   387 )     387
-    3 (      8,   108 )     108
-    4 (     10,   151 )     151
-    5 (     14,   144 )     144
-    6 (     28,   489 )     489
- number of -cosmo- surface points =      103
- molecular surface =     89.476 angstrom**2
- molecular volume  =     55.105 angstrom**3
- G(cav/disp)       =      1.307 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     282.2s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     282.2s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 104 long, buffer is 103
-rtdb_seq_get: "cosmo:qrawe" is 104 long, buffer is 103
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.927D+04 #integrals = 1.746D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6829556118  5.81D-06  2.82D-06    276.9
-                 2     -595.6829554662  4.00D-06  1.19D-06    277.0
-                 3     -595.6829554886  1.34D-06  4.84D-07    277.0
-                 4     -595.6829555167  8.67D-07  2.43D-07    277.1
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6829555167
- (electrostatic) solvation energy =       595.6829555167 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.682955516735
-      One-electron energy =  -1001.943966066568
-      Two-electron energy =    318.786659980659
- Nuclear repulsion energy =     80.896975124427
-             COSMO energy =      6.577375444746
-
-        Time for solution =      0.3s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9783
-    2  -26.0182
-    3  -11.2450
-    4  -10.3674
-    5   -7.8303
-    6   -7.8300
-    7   -7.8300
-    8   -1.4097
-    9   -0.9629
-   10   -0.9207
-   11   -0.6355
-   12   -0.6021
-   13   -0.5005
-   14   -0.4957
-   15   -0.4673
-   16   -0.3678
-   17   -0.3674
-   18   -0.3565
-   19    0.1907
-   20    0.2992
-   21    0.3515
-   22    0.3677
-   23    0.7414
-   24    0.8563
-   25    0.8613
-   26    0.9183
-   27    0.9577
-   28    0.9592
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.409671D+00
-              MO Center=  4.9D-02,  2.6D+00,  6.7D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.799119  2 F  s                 10     -0.250119  2 F  s          
-    11      0.237654  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.628646D-01
-              MO Center=  1.7D-01, -6.8D-01,  1.3D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.446882  6 Cl s                 34      0.438765  6 Cl s          
-    26     -0.371366  6 Cl s                  6      0.338145  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.206653D-01
-              MO Center=  5.0D-02,  1.1D-01,  8.1D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.492834  1 C  s                 34     -0.357489  6 Cl s          
-    30     -0.328210  6 Cl s                 26      0.280385  6 Cl s          
-     2      0.184184  1 C  s                  1     -0.169872  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.354941D-01
-              MO Center= -1.8D-02,  1.3D+00,  2.3D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.316431  1 C  pz                 9      0.235778  1 C  pz         
-    19      0.223679  3 H  s                 17     -0.206863  2 F  py         
-    13     -0.183640  2 F  py                 3      0.179817  1 C  px         
-    20      0.153761  3 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.020550D-01
-              MO Center= -1.9D-01,  1.1D+00, -1.0D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.321752  1 C  px                 7      0.266837  1 C  px         
-    21      0.210132  4 H  s                 23     -0.210120  5 H  s          
-     5     -0.188796  1 C  pz                 9     -0.156883  1 C  pz         
-    16      0.156511  2 F  px                22      0.152189  4 H  s          
-    24     -0.152815  5 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-5.004652D-01
-              MO Center=  3.9D-02,  2.4D+00,  6.1D-01, r^2= 1.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.500168  2 F  pz                14      0.425395  2 F  pz         
-    16      0.267819  2 F  px                12      0.228096  2 F  px         
-     8     -0.155075  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.956682D-01
-              MO Center=  1.1D-02,  2.5D+00,  5.7D-01, r^2= 1.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.512197  2 F  px                12      0.435732  2 F  px         
-    18     -0.283271  2 F  pz                14     -0.240872  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.672594D-01
-              MO Center=  6.9D-02,  1.9D+00,  5.2D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.482232  2 F  py                13      0.400484  2 F  py         
-     8     -0.181930  1 C  py                 5      0.154282  1 C  pz         
-
- Vector   16  Occ=2.000000D+00  E=-3.678013D-01
-              MO Center=  3.2D-01, -1.6D+00,  1.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.514668  6 Cl pz                33      0.490161  6 Cl pz         
-    35      0.265406  6 Cl px                31      0.252582  6 Cl px         
-    29     -0.234306  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.674497D-01
-              MO Center=  3.2D-01, -1.6D+00,  1.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.515037  6 Cl px                31      0.490899  6 Cl px         
-    37     -0.261568  6 Cl pz                33     -0.249341  6 Cl pz         
-    27     -0.234591  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.565284D-01
-              MO Center=  3.0D-01, -1.2D+00,  2.4D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.561875  6 Cl py                32      0.527591  6 Cl py         
-    28     -0.252198  6 Cl py                17     -0.187883  2 F  py         
-
- Vector   19  Occ=0.000000D+00  E= 1.907391D-01
-              MO Center= -1.0D-01,  1.3D+00,  9.5D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.695552  1 C  py                 4      0.414099  1 C  py         
-    17      0.355012  2 F  py                15     -0.291820  2 F  s          
-    13      0.226628  2 F  py                20      0.218841  3 H  s          
-    18      0.199481  2 F  pz                 7     -0.159870  1 C  px         
-     6      0.157218  1 C  s                 36      0.154195  6 Cl py         
-
- Vector   20  Occ=0.000000D+00  E= 2.992402D-01
-              MO Center= -2.3D-01,  8.0D-01, -2.5D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.152442  1 C  s                 24     -1.203848  5 H  s          
-    22     -1.195494  4 H  s                 20     -0.783670  3 H  s          
-     8     -0.358754  1 C  py                 9     -0.216886  1 C  pz         
-     1     -0.161475  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.514774D-01
-              MO Center= -3.5D-01,  8.1D-01, -4.6D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.478607  4 H  s                 24     -1.469470  5 H  s          
-     7     -1.180385  1 C  px                 9      0.697192  1 C  pz         
-     3     -0.270570  1 C  px                 5      0.159905  1 C  pz         
-     8     -0.159105  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 3.677323D-01
-              MO Center=  3.0D-01,  9.6D-01,  6.9D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.037456  3 H  s                  9     -1.314838  1 C  pz         
-     7     -0.746668  1 C  px                22     -0.711809  4 H  s          
-    24     -0.714432  5 H  s                  6     -0.479433  1 C  s          
-     5     -0.238752  1 C  pz                 8     -0.214146  1 C  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.413826D-01
-              MO Center=  3.3D-01, -1.7D+00,  1.8D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.749278  6 Cl s                 34     -1.601715  6 Cl s          
-    26     -0.419757  6 Cl s                  6     -0.269649  1 C  s          
-    32     -0.257620  6 Cl py                36      0.249550  6 Cl py         
-     4     -0.201421  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.563281D-01
-              MO Center=  2.4D-01, -1.1D+00,  1.8D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.846846  6 Cl px                35     -0.769571  6 Cl px         
-    33     -0.710733  6 Cl pz                37      0.646299  6 Cl pz         
-     7     -0.476738  1 C  px                 9      0.423712  1 C  pz         
-    21      0.283819  4 H  s                 27     -0.247033  6 Cl px         
-    23     -0.226876  5 H  s                  3      0.207592  1 C  px         
-
- Vector   25  Occ=0.000000D+00  E= 8.612644D-01
-              MO Center=  2.2D-01, -1.1D+00,  9.0D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.867453  6 Cl pz                37     -0.793854  6 Cl pz         
-    31      0.706883  6 Cl px                35     -0.647097  6 Cl px         
-     9     -0.579653  1 C  pz                 7     -0.450620  1 C  px         
-    20      0.271713  3 H  s                 19      0.258334  3 H  s          
-    29     -0.252635  6 Cl pz                27     -0.205864  6 Cl px         
-
- Vector   26  Occ=0.000000D+00  E= 9.182548D-01
-              MO Center=  2.5D-01, -1.1D+00,  1.5D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.138288  6 Cl py                36     -1.063295  6 Cl py         
-    28     -0.328901  6 Cl py                 4     -0.264099  1 C  py         
-     6     -0.214171  1 C  s                 21      0.202464  4 H  s          
-    19      0.200322  3 H  s                 23      0.200092  5 H  s          
-    30      0.188216  6 Cl s                 31     -0.187432  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.576613D-01
-              MO Center=  5.9D-02,  6.2D-01, -5.0D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.320681  1 C  px                 3     -0.729966  1 C  px         
-    35     -0.549029  6 Cl px                31      0.526855  6 Cl px         
-    23      0.510099  5 H  s                  9      0.318285  1 C  pz         
-    19     -0.264333  3 H  s                 24      0.167647  5 H  s          
-    36     -0.156317  6 Cl py         
-
- Vector   28  Occ=0.000000D+00  E= 9.592140D-01
-              MO Center= -1.9D-01,  5.8D-01,  3.2D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.377830  1 C  pz                 5     -0.725568  1 C  pz         
-    37     -0.552716  6 Cl pz                33      0.528936  6 Cl pz         
-    21      0.492734  4 H  s                 19     -0.307632  3 H  s          
-     4      0.183816  1 C  py                22      0.178058  4 H  s          
-    20     -0.172055  3 H  s                  7     -0.151482  1 C  px         
-
-
- center of mass
- --------------
- x =   0.28867741 y =   0.28064153 z =   0.53568346
-
- moments of inertia (a.u.)
- ------------------
-         886.980827782368          65.493679613275           0.692593049717
-          65.493679613275          36.850728749377         -78.933032682974
-           0.692593049717         -78.933032682974         877.641455598957
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.32   1.99  0.41  1.44  1.10  1.39
-    2 F    9     9.52   1.98  0.44  2.43  1.56  3.11
-    3 H    1     0.71   0.49  0.22
-    4 H    1     0.75   0.47  0.27
-    5 H    1     0.75   0.47  0.27
-    6 Cl  17    17.95   2.00  1.96  5.91  1.05  2.94  0.99  3.11
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.735529      0.000000      9.327873
-     1   0 1 0      1.151346      0.000000     11.055658
-     1   0 0 1     -1.037660      0.000000     17.585089
-
-     2   2 0 0    -20.143108      0.000000     12.488892
-     2   1 1 0      1.619964      0.000000    -29.304197
-     2   1 0 1     -0.204129      0.000000      4.880197
-     2   0 2 0    -41.849786      0.000000    421.381165
-     2   0 1 1     -2.273998      0.000000     41.875673
-     2   0 0 2    -20.660761      0.000000     23.544484
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.213007   1.985288   0.000730   -0.010080  -0.048251  -0.029893
-   2 F       0.097920   5.087947   1.307585    0.023373   0.030695   0.048069
-   3 H       0.803454   1.889281   1.699429   -0.005686   0.040511  -0.000271
-   4 H       0.771593   1.723341  -1.782799    0.001577  -0.018310  -0.012275
-   5 H      -2.154874   1.316014  -0.059848   -0.008188  -0.019357  -0.007343
-   6 Cl      0.606145  -3.033896   0.350333   -0.000996   0.014712   0.001713
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     4
- neb: final energy  -595.68295551673521     
- neb: running bead                     5
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.18445509    1.70909128   -0.01908263     2.000
-     2    0.31157744    5.17788450    1.69470967     1.720
-     3    0.78366332    2.04288230    1.69956492     1.300
-     4    0.78311128    1.70954801   -1.80045145     1.300
-     5   -2.17226557    1.30126288   -0.06004226     1.300
-     6    0.58754490   -2.90857194    0.33940338     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   155 )     155
-    2 (     24,   414 )     414
-    3 (      8,    93 )      93
-    4 (     12,   158 )     158
-    5 (     14,   144 )     144
-    6 (     28,   482 )     482
- number of -cosmo- surface points =      105
- molecular surface =     89.102 angstrom**2
- molecular volume  =     54.761 angstrom**3
- G(cav/disp)       =      1.306 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     283.0s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     283.0s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.901D+04 #integrals = 1.758D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6455928924  8.09D-06  5.57D-06    277.7
-                 2     -595.6455929959  1.42D-06  4.44D-07    277.8
-                 3     -595.6455930329  4.04D-07  1.62D-07    277.8
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6455930329
- (electrostatic) solvation energy =       595.6455930329 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.645593032929
-      One-electron energy =  -1001.252204120292
-      Two-electron energy =    318.620260452783
- Nuclear repulsion energy =     80.486888873103
-             COSMO energy =      6.499461761478
-
-        Time for solution =      0.3s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9990
-    2  -25.9211
-    3  -11.2554
-    4  -10.3882
-    5   -7.8513
-    6   -7.8504
-    7   -7.8504
-    8   -1.3286
-    9   -0.9865
-   10   -0.9245
-   11   -0.6326
-   12   -0.6161
-   13   -0.4325
-   14   -0.4309
-   15   -0.4222
-   16   -0.3824
-   17   -0.3821
-   18   -0.3515
-   19    0.1384
-   20    0.2950
-   21    0.3482
-   22    0.3798
-   23    0.7400
-   24    0.8382
-   25    0.8397
-   26    0.9232
-   27    0.9523
-   28    0.9618
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.328610D+00
-              MO Center=  1.6D-01,  2.7D+00,  8.8D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.812622  2 F  s                 10     -0.251427  2 F  s          
-    11      0.233996  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.864918D-01
-              MO Center=  1.7D-01, -7.1D-01,  1.1D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.458219  6 Cl s                 34      0.432270  6 Cl s          
-    26     -0.376608  6 Cl s                  6      0.336138  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.245202D-01
-              MO Center=  3.2D-02,  1.0D-01,  4.3D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.505844  1 C  s                 34     -0.357610  6 Cl s          
-    30     -0.321000  6 Cl s                 26      0.274905  6 Cl s          
-     2      0.195170  1 C  s                  1     -0.175387  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.325960D-01
-              MO Center=  2.2D-02,  1.1D+00,  2.3D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.344738  1 C  pz                 9      0.261521  1 C  pz         
-    19      0.246005  3 H  s                  3      0.191945  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.161290D-01
-              MO Center= -2.1D-01,  8.6D-01, -2.1D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.349339  1 C  px                 7      0.259789  1 C  px         
-    23     -0.230801  5 H  s                 21      0.228968  4 H  s          
-     5     -0.202110  1 C  pz                24     -0.165386  5 H  s          
-    22      0.163437  4 H  s                  9     -0.150364  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.324941D-01
-              MO Center=  1.7D-01,  1.3D+00,  5.8D-01, r^2= 4.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.374754  2 F  pz                14      0.310308  2 F  pz         
-    32      0.283172  6 Cl py                36      0.250971  6 Cl py         
-    16      0.228042  2 F  px                 8     -0.224080  1 C  py         
-    12      0.188816  2 F  px                17      0.159105  2 F  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.308881D-01
-              MO Center=  1.6D-01,  2.7D+00,  8.8D-01, r^2= 5.7D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.526959  2 F  px                12      0.434244  2 F  px         
-    18     -0.333638  2 F  pz                14     -0.275011  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.222379D-01
-              MO Center=  1.7D-01,  1.9D+00,  7.2D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.404582  2 F  py                13      0.334377  2 F  py         
-    18     -0.295474  2 F  pz                14     -0.244410  2 F  pz         
-    16     -0.237300  2 F  px                36      0.201208  6 Cl py         
-    32      0.200096  6 Cl py                12     -0.196237  2 F  px         
-
- Vector   16  Occ=2.000000D+00  E=-3.823522D-01
-              MO Center=  3.1D-01, -1.5D+00,  1.9D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.534339  6 Cl pz                33      0.522448  6 Cl pz         
-    29     -0.248282  6 Cl pz                35      0.199044  6 Cl px         
-    31      0.194027  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.820626D-01
-              MO Center=  3.1D-01, -1.5D+00,  1.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.534685  6 Cl px                31      0.523523  6 Cl px         
-    27     -0.248696  6 Cl px                37     -0.197549  6 Cl pz         
-    33     -0.193583  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.515233D-01
-              MO Center=  2.5D-01,  3.3D-01,  4.9D-01, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.458116  6 Cl py                32      0.412435  6 Cl py         
-    17     -0.382769  2 F  py                13     -0.305271  2 F  py         
-    28     -0.197581  6 Cl py                18     -0.167520  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.383508D-01
-              MO Center= -5.4D-02,  9.4D-01,  7.9D-02, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.713367  1 C  py                 4      0.440731  1 C  py         
-    36      0.278597  6 Cl py                17      0.236733  2 F  py         
-    32      0.181950  6 Cl py                18      0.169366  2 F  pz         
-    15     -0.162201  2 F  s                 13      0.158072  2 F  py         
-
- Vector   20  Occ=0.000000D+00  E= 2.949827D-01
-              MO Center= -2.9D-01,  8.0D-01, -3.4D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.132496  1 C  s                 24     -1.265523  5 H  s          
-    22     -1.248300  4 H  s                 20     -0.587612  3 H  s          
-     9     -0.332286  1 C  pz                 7     -0.189467  1 C  px         
-     1     -0.160255  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.481876D-01
-              MO Center= -3.5D-01,  8.0D-01, -5.0D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.543056  4 H  s                 24     -1.515630  5 H  s          
-     7     -1.222638  1 C  px                 9      0.734818  1 C  pz         
-     3     -0.263029  1 C  px                 8     -0.166401  1 C  py         
-     5      0.157602  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.798072D-01
-              MO Center=  3.6D-01,  1.0D+00,  8.0D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.129682  3 H  s                  9     -1.291270  1 C  pz         
-     7     -0.736811  1 C  px                24     -0.643457  5 H  s          
-    22     -0.625603  4 H  s                  6     -0.596306  1 C  s          
-     8     -0.245205  1 C  py                 5     -0.221427  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.400402D-01
-              MO Center=  3.5D-01, -1.8D+00,  2.0D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.743424  6 Cl s                 34     -1.612111  6 Cl s          
-    26     -0.414235  6 Cl s                 32     -0.335045  6 Cl py         
-    36      0.301466  6 Cl py                 6     -0.211241  1 C  s          
-     4     -0.158095  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.381598D-01
-              MO Center=  1.6D-01, -9.8D-01,  1.4D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.079116  6 Cl pz                37     -0.966375  6 Cl pz         
-     9     -0.709855  1 C  pz                29     -0.315386  6 Cl pz         
-     5      0.312654  1 C  pz                21     -0.285011  4 H  s          
-    19      0.227928  3 H  s                 22     -0.184092  4 H  s          
-    20      0.156764  3 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.397336D-01
-              MO Center=  2.7D-01, -9.6D-01,  1.2D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.063195  6 Cl px                35     -0.953594  6 Cl px         
-     7     -0.680173  1 C  px                27     -0.310606  6 Cl px         
-     3      0.306255  1 C  px                23     -0.302018  5 H  s          
-    24     -0.196042  5 H  s                 32      0.194379  6 Cl py         
-    36     -0.175371  6 Cl py                19      0.170987  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 9.232277D-01
-              MO Center=  1.7D-01, -9.2D-01,  7.3D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36     -1.173606  6 Cl py                32      1.120651  6 Cl py         
-    34     -0.478166  6 Cl s                 30      0.435469  6 Cl s          
-     8     -0.319489  1 C  py                21      0.316766  4 H  s          
-    28     -0.317522  6 Cl py                23      0.305120  5 H  s          
-     9      0.290079  1 C  pz                 7      0.186972  1 C  px         
-
- Vector   27  Occ=0.000000D+00  E= 9.522622D-01
-              MO Center=  9.4D-02,  3.7D-01,  1.5D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.227751  1 C  px                 3     -0.640226  1 C  px         
-    35     -0.610323  6 Cl px                 9     -0.554578  1 C  pz         
-    31      0.555052  6 Cl px                23      0.440338  5 H  s          
-    21     -0.388368  4 H  s                  5      0.287792  1 C  pz         
-    37      0.286571  6 Cl pz                33     -0.261257  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.618386D-01
-              MO Center= -1.0D-01,  2.5D-01, -8.6D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.277361  1 C  pz                 5     -0.661590  1 C  pz         
-    37     -0.595087  6 Cl pz                 7      0.587433  1 C  px         
-    33      0.540583  6 Cl pz                19     -0.417875  3 H  s          
-     3     -0.334911  1 C  px                35     -0.289289  6 Cl px         
-    31      0.269752  6 Cl px                21      0.253109  4 H  s          
-
-
- center of mass
- --------------
- x =   0.34267726 y =   0.32271640 z =   0.63304362
-
- moments of inertia (a.u.)
- ------------------
-         879.041213879866          40.407132002275          -2.133966510299
-          40.407132002275          49.346344625738        -118.023313748752
-          -2.133966510299        -118.023313748752         854.125780949912
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.36   1.99  0.43  1.41  1.13  1.41
-    2 F    9     9.67   1.98  0.43  2.45  1.57  3.24
-    3 H    1     0.66   0.46  0.20
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.72   0.48  0.24
-    6 Cl  17    17.86   2.00  1.96  5.91  1.06  2.94  0.98  3.02
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.844317      0.000000     11.080239
-     1   0 1 0     -0.029623      0.000000     12.463478
-     1   0 0 1     -1.491127      0.000000     20.746820
-
-     2   2 0 0    -19.841018      0.000000     12.892549
-     2   1 1 0      0.476014      0.000000    -16.310268
-     2   1 0 1     -0.512580      0.000000      8.215830
-     2   0 2 0    -44.914408      0.000000    411.425999
-     2   0 1 1     -5.035881      0.000000     62.313291
-     2   0 0 2    -21.471997      0.000000     33.942613
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.184455   1.709091  -0.019083   -0.010483  -0.014502  -0.022962
-   2 F       0.311577   5.177884   1.694710    0.012887   0.010843   0.024666
-   3 H       0.783663   2.042882   1.699565   -0.000542   0.020067   0.003599
-   4 H       0.783111   1.709548  -1.800451    0.000291  -0.010548  -0.004641
-   5 H      -2.172266   1.301263  -0.060042   -0.002768  -0.011561  -0.003594
-   6 Cl      0.587545  -2.908572   0.339403    0.000614   0.005701   0.002931
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     5
- neb: final energy  -595.64559303292879     
- neb: running bead                     6
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.15405874    1.47730420   -0.02489571     2.000
-     2    0.56850976    5.18327639    2.13433316     1.720
-     3    0.75522711    2.18907115    1.68420833     1.300
-     4    0.78360127    1.70643404   -1.80213184     1.300
-     5   -2.17279834    1.30114475   -0.06015826     1.300
-     6    0.56962501   -2.74721765    0.32540034     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   161 )     161
-    2 (     26,   437 )     437
-    3 (      6,    62 )      62
-    4 (     11,   161 )     161
-    5 (     16,   152 )     152
-    6 (     28,   476 )     476
- number of -cosmo- surface points =      107
- molecular surface =     89.751 angstrom**2
- molecular volume  =     55.216 angstrom**3
- G(cav/disp)       =      1.309 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     283.8s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     283.8s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.905D+04 #integrals = 1.746D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6384688448  4.35D-06  2.35D-06    278.5
-                 2     -595.6384689757  1.86D-06  6.47D-07    278.5
-                 3     -595.6384689040  8.85D-07  4.67D-07    278.6
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6384689040
- (electrostatic) solvation energy =       595.6384689040 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.638468903978
-      One-electron energy =  -1002.735527419593
-      Two-electron energy =    319.381504036230
- Nuclear repulsion energy =     81.260470194167
-             COSMO energy =      6.455084285219
-
-        Time for solution =      0.3s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0312
-    2  -25.8565
-    3  -11.2417
-    4  -10.4209
-    5   -7.8843
-    6   -7.8826
-    7   -7.8826
-    8   -1.2798
-    9   -1.0176
-   10   -0.9181
-   11   -0.6128
-   12   -0.6113
-   13   -0.4358
-   14   -0.4059
-   15   -0.4043
-   16   -0.3838
-   17   -0.3776
-   18   -0.3394
-   19    0.1319
-   20    0.2990
-   21    0.3488
-   22    0.4145
-   23    0.7361
-   24    0.8212
-   25    0.8241
-   26    0.9054
-   27    0.9564
-   28    0.9741
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.279849D+00
-              MO Center=  3.0D-01,  2.7D+00,  1.1D+00, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.818725  2 F  s                 10     -0.251772  2 F  s          
-    11      0.230631  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.017634D+00
-              MO Center=  2.0D-01, -8.8D-01,  1.1D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.496425  6 Cl s                 34      0.448122  6 Cl s          
-    26     -0.403299  6 Cl s                  6      0.295613  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.181245D-01
-              MO Center= -1.5D-02,  2.9D-01, -4.2D-03, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.554081  1 C  s                 34     -0.319763  6 Cl s          
-    30     -0.277151  6 Cl s                 26      0.236872  6 Cl s          
-     2      0.201500  1 C  s                  1     -0.186652  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.127823D-01
-              MO Center= -1.1D-01,  7.8D-01, -2.3D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.292439  1 C  px                 5     -0.274333  1 C  pz         
-    21      0.251160  4 H  s                  7      0.215349  1 C  px         
-     9     -0.210187  1 C  pz                23     -0.195715  5 H  s          
-    22      0.181036  4 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.112781D-01
-              MO Center= -3.9D-02,  9.9D-01,  2.8D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.283550  1 C  pz                 3      0.262258  1 C  px         
-     9      0.233954  1 C  pz                19      0.234254  3 H  s          
-     7      0.209718  1 C  px                23     -0.170559  5 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.357793D-01
-              MO Center=  2.3D-01, -4.6D-01,  2.7D-01, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.458174  6 Cl py                36      0.420171  6 Cl py         
-    28     -0.217993  6 Cl py                 8     -0.199903  1 C  py         
-    17      0.170828  2 F  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.059211D-01
-              MO Center=  3.0D-01, -1.3D+00,  2.1D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.501255  6 Cl pz                37      0.489954  6 Cl pz         
-    31      0.257574  6 Cl px                35      0.251659  6 Cl px         
-    29     -0.235983  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.043331D-01
-              MO Center=  2.9D-01, -1.4D+00,  1.7D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.504980  6 Cl px                35      0.494035  6 Cl px         
-    33     -0.261592  6 Cl pz                37     -0.256041  6 Cl pz         
-    27     -0.237613  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.837763D-01
-              MO Center=  3.0D-01,  2.7D+00,  1.1D+00, r^2= 5.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.545699  2 F  px                12      0.438979  2 F  px         
-    18     -0.317941  2 F  pz                14     -0.255825  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.776008D-01
-              MO Center=  3.0D-01,  2.5D+00,  1.1D+00, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.475856  2 F  pz                14      0.381383  2 F  pz         
-    16      0.310126  2 F  px                12      0.249812  2 F  px         
-    17     -0.226357  2 F  py                20      0.216260  3 H  s          
-    13     -0.190087  2 F  py                 6     -0.166040  1 C  s          
-
- Vector   18  Occ=2.000000D+00  E=-3.393895D-01
-              MO Center=  2.8D-01,  1.8D+00,  8.8D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.508003  2 F  py                13      0.405948  2 F  py         
-    36     -0.279914  6 Cl py                32     -0.238385  6 Cl py         
-     6      0.218860  1 C  s                 18      0.217141  2 F  pz         
-    14      0.171159  2 F  pz                 9      0.169064  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.318540D-01
-              MO Center= -6.3D-03,  4.5D-01,  4.7D-02, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.771313  1 C  py                36      0.445280  6 Cl py         
-     4      0.422597  1 C  py                 6     -0.279478  1 C  s          
-    32      0.246733  6 Cl py                34      0.177079  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 2.989966D-01
-              MO Center= -3.5D-01,  8.0D-01, -4.1D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.082536  1 C  s                 24     -1.329709  5 H  s          
-    22     -1.298068  4 H  s                  9     -0.460947  1 C  pz         
-    20     -0.405268  3 H  s                  7     -0.302880  1 C  px         
-     1     -0.153757  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.487934D-01
-              MO Center= -3.4D-01,  7.9D-01, -5.0D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.561177  4 H  s                 24     -1.522416  5 H  s          
-     7     -1.244381  1 C  px                 9      0.746331  1 C  pz         
-     3     -0.255834  1 C  px                 8     -0.172760  1 C  py         
-     5      0.153260  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 4.144906D-01
-              MO Center=  3.9D-01,  1.1D+00,  8.6D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.152578  3 H  s                  9     -1.208168  1 C  pz         
-     6     -0.772029  1 C  s                  7     -0.661056  1 C  px         
-    22     -0.485153  4 H  s                 24     -0.487407  5 H  s          
-     8     -0.374857  1 C  py                15     -0.286676  2 F  s          
-    17      0.261934  2 F  py                 5     -0.208668  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.360899D-01
-              MO Center=  3.5D-01, -1.8D+00,  1.9D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.723016  6 Cl s                 34     -1.629922  6 Cl s          
-    32     -0.422755  6 Cl py                26     -0.401628  6 Cl s          
-    36      0.341328  6 Cl py                 6     -0.167269  1 C  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.212215D-01
-              MO Center=  2.2D-01, -1.0D+00,  1.4D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.053667  6 Cl pz                37     -0.943107  6 Cl pz         
-     9     -0.501367  1 C  pz                31      0.329784  6 Cl px         
-    29     -0.307161  6 Cl pz                35     -0.294309  6 Cl px         
-     5      0.271979  1 C  pz                19      0.261276  3 H  s          
-    21     -0.185732  4 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.240616D-01
-              MO Center=  2.6D-01, -1.0D+00,  1.5D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.042622  6 Cl px                35     -0.934586  6 Cl px         
-     7     -0.515775  1 C  px                33     -0.343788  6 Cl pz         
-    37      0.308374  6 Cl pz                27     -0.303766  6 Cl px         
-     3      0.261253  1 C  px                23     -0.262164  5 H  s          
-    21      0.214521  4 H  s                  9      0.182600  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 9.054280D-01
-              MO Center=  1.3D-01, -6.8D-01,  5.4D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.294645  6 Cl py                32     -1.053689  6 Cl py         
-    34      0.828977  6 Cl s                  8      0.673397  1 C  py         
-    30     -0.654480  6 Cl s                  9     -0.309225  1 C  pz         
-    21     -0.305586  4 H  s                 23     -0.293972  5 H  s          
-    28      0.292925  6 Cl py                 7     -0.240593  1 C  px         
-
- Vector   27  Occ=0.000000D+00  E= 9.564449D-01
-              MO Center=  9.2D-02,  3.4D-01,  1.7D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.264536  1 C  px                 9     -0.658489  1 C  pz         
-     3     -0.640171  1 C  px                35     -0.597463  6 Cl px         
-    31      0.489027  6 Cl px                23      0.450267  5 H  s          
-    21     -0.416757  4 H  s                  5      0.329476  1 C  pz         
-    37      0.317997  6 Cl pz                33     -0.261483  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.741388D-01
-              MO Center= -8.7D-02,  1.8D-01, -1.2D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.261565  1 C  pz                 5     -0.681587  1 C  pz         
-     7      0.632846  1 C  px                37     -0.604626  6 Cl pz         
-    33      0.490774  6 Cl pz                19     -0.420510  3 H  s          
-     3     -0.372661  1 C  px                35     -0.339002  6 Cl px         
-    31      0.277872  6 Cl px                21      0.260257  4 H  s          
-
-
- center of mass
- --------------
- x =   0.40921837 y =   0.36775784 z =   0.74574614
-
- moments of inertia (a.u.)
- ------------------
-         858.685897167548          11.687959893803          -8.516507939615
-          11.687959893803          70.192287808024        -160.091193535235
-          -8.516507939615        -160.091193535235         812.833786959785
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.46   1.99  0.42  1.42  1.18  1.45
-    2 F    9     9.78   1.98  0.42  2.47  1.58  3.33
-    3 H    1     0.64   0.42  0.22
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.72   0.48  0.25
-    6 Cl  17    17.68   2.00  1.96  5.91  1.07  2.94  0.95  2.85
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.961858      0.000000     13.241891
-     1   0 1 0     -1.291396      0.000000     14.007263
-     1   0 0 1     -1.958034      0.000000     24.413348
-
-     2   2 0 0    -19.862362      0.000000     14.472721
-     2   1 1 0     -1.203326      0.000000     -1.284602
-     2   1 0 1     -1.141276      0.000000     14.085089
-     2   0 2 0    -45.629997      0.000000    392.591163
-     2   0 1 1     -8.121930      0.000000     84.681160
-     2   0 0 2    -23.101957      0.000000     48.890028
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.154059   1.477304  -0.024896   -0.011596   0.015973  -0.019857
-   2 F       0.568510   5.183276   2.134333    0.001733   0.001107   0.003486
-   3 H       0.755227   2.189071   1.684208    0.007833   0.000185   0.012684
-   4 H       0.783601   1.706434  -1.802132    0.001212  -0.003298  -0.000195
-   5 H      -2.172798   1.301145  -0.060158   -0.001770  -0.004754   0.000330
-   6 Cl      0.569625  -2.747218   0.325400    0.002588  -0.009214   0.003552
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.39   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     6
- neb: final energy  -595.63846890397815     
- neb: running bead                     7
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.14075309    1.33478185   -0.02294273     2.000
-     2    0.91094702    5.08166497    2.66373973     1.720
-     3    0.72934268    2.27914316    1.65700391     1.300
-     4    0.76634630    1.69078844   -1.80066889     1.300
-     5   -2.17214355    1.30055976   -0.06103019     1.300
-     6    0.54824558   -2.59346906    0.33402571     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   169 )     169
-    2 (     28,   450 )     450
-    3 (      4,    35 )      35
-    4 (     11,   166 )     166
-    5 (     16,   159 )     159
-    6 (     28,   467 )     467
- number of -cosmo- surface points =      108
- molecular surface =     89.894 angstrom**2
- molecular volume  =     55.344 angstrom**3
- G(cav/disp)       =      1.309 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     284.6s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     284.6s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.894D+04 #integrals = 1.790D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6450664043  7.58D-06  5.85D-06    279.3
-                 2     -595.6450663378  3.54D-06  1.07D-06    279.3
-                 3     -595.6450663353  1.46D-06  7.91D-07    279.4
-                 4     -595.6450662843  1.07D-06  3.52D-07    279.4
-                 5     -595.6450663345  6.12D-07  3.91D-07    279.5
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6450663345
- (electrostatic) solvation energy =       595.6450663345 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.645066334452
-      One-electron energy =  -1004.629793152409
-      Two-electron energy =    320.257087587556
- Nuclear repulsion energy =     82.270111734707
-             COSMO energy =      6.457527495694
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0549
-    2  -25.8368
-    3  -11.2219
-    4  -10.4456
-    5   -7.9092
-    6   -7.9067
-    7   -7.9067
-    8   -1.2638
-    9   -1.0456
-   10   -0.9073
-   11   -0.6012
-   12   -0.5911
-   13   -0.4561
-   14   -0.4218
-   15   -0.4197
-   16   -0.3690
-   17   -0.3664
-   18   -0.3340
-   19    0.1464
-   20    0.3058
-   21    0.3503
-   22    0.4560
-   23    0.7332
-   24    0.8142
-   25    0.8167
-   26    0.8837
-   27    0.9614
-   28    0.9838
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.263802D+00
-              MO Center=  4.8D-01,  2.7D+00,  1.4D+00, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.819674  2 F  s                 10     -0.252004  2 F  s          
-    11      0.230060  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.045647D+00
-              MO Center=  2.0D-01, -8.9D-01,  1.2D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.511942  6 Cl s                 34      0.442869  6 Cl s          
-    26     -0.412100  6 Cl s                  6      0.284941  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.072731D-01
-              MO Center= -3.3D-02,  3.3D-01, -2.1D-02, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.582927  1 C  s                 34     -0.310167  6 Cl s          
-    30     -0.263641  6 Cl s                 26      0.223008  6 Cl s          
-     2      0.193854  1 C  s                  1     -0.189139  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.011675D-01
-              MO Center= -1.8D-01,  6.8D-01, -2.1D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.328066  1 C  px                 7      0.253450  1 C  px         
-    21      0.227947  4 H  s                 23     -0.220068  5 H  s          
-     5     -0.208421  1 C  pz                22      0.172176  4 H  s          
-    24     -0.167356  5 H  s                  9     -0.162371  1 C  pz         
-
- Vector   12  Occ=2.000000D+00  E=-5.910797D-01
-              MO Center=  6.4D-02,  9.4D-01,  3.0D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.317355  1 C  pz                 9      0.276940  1 C  pz         
-    19      0.230695  3 H  s                  3      0.190878  1 C  px         
-     7      0.165486  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.560753D-01
-              MO Center=  2.2D-01, -7.0D-01,  2.0D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.481236  6 Cl py                36      0.416376  6 Cl py         
-    28     -0.228241  6 Cl py                 8     -0.206639  1 C  py         
-     4     -0.176614  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.218473D-01
-              MO Center=  2.9D-01, -1.2D+00,  2.2D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.505988  6 Cl pz                37      0.477732  6 Cl pz         
-    31      0.266267  6 Cl px                35      0.251322  6 Cl px         
-    29     -0.236376  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.196644D-01
-              MO Center=  2.7D-01, -1.3D+00,  1.6D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.509890  6 Cl px                35      0.482181  6 Cl px         
-    33     -0.270777  6 Cl pz                37     -0.256096  6 Cl pz         
-    27     -0.238045  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.689828D-01
-              MO Center=  4.8D-01,  2.7D+00,  1.4D+00, r^2= 4.5D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.569504  2 F  px                12      0.454779  2 F  px         
-    18     -0.288550  2 F  pz                14     -0.230947  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.664440D-01
-              MO Center=  4.8D-01,  2.6D+00,  1.4D+00, r^2= 6.6D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.507257  2 F  pz                14      0.401584  2 F  pz         
-    16      0.284398  2 F  px                17     -0.250798  2 F  py         
-    12      0.226082  2 F  px                13     -0.208610  2 F  py         
-    20      0.157074  3 H  s          
-
- Vector   18  Occ=2.000000D+00  E=-3.340445D-01
-              MO Center=  4.1D-01,  2.1D+00,  1.2D+00, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.509249  2 F  py                13      0.411715  2 F  py         
-     6      0.295090  1 C  s                 18      0.238666  2 F  pz         
-     9      0.229937  1 C  pz                20     -0.203437  3 H  s          
-    14      0.191833  2 F  pz                36     -0.176464  6 Cl py         
-     5      0.154226  1 C  pz                32     -0.150007  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 1.464118D-01
-              MO Center=  2.6D-02,  1.5D-01,  4.3D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.828838  1 C  py                36      0.596427  6 Cl py         
-     6     -0.495281  1 C  s                  4      0.386824  1 C  py         
-    34      0.296985  6 Cl s                 32      0.283098  6 Cl py         
-    30      0.153886  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.057919D-01
-              MO Center= -3.7D-01,  7.9D-01, -4.5D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.022156  1 C  s                 24     -1.362908  5 H  s          
-    22     -1.331241  4 H  s                  9     -0.556251  1 C  pz         
-     7     -0.375878  1 C  px                20     -0.278371  3 H  s          
-     8      0.199627  1 C  py                30      0.150269  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.503400D-01
-              MO Center= -3.4D-01,  7.8D-01, -4.9D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.552131  4 H  s                 24     -1.511436  5 H  s          
-     7     -1.246289  1 C  px                 9      0.752515  1 C  pz         
-     3     -0.249223  1 C  px                 8     -0.170656  1 C  py         
-     5      0.150324  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 4.559647D-01
-              MO Center=  3.9D-01,  1.1D+00,  8.6D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.154762  3 H  s                  9     -1.130651  1 C  pz         
-     6     -0.894092  1 C  s                  7     -0.603504  1 C  px         
-     8     -0.497643  1 C  py                15     -0.372038  2 F  s          
-    22     -0.358444  4 H  s                 24     -0.359999  5 H  s          
-    17      0.334078  2 F  py                 5     -0.201667  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.332128D-01
-              MO Center=  3.5D-01, -1.7D+00,  2.0D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.706250  6 Cl s                 34     -1.659807  6 Cl s          
-    32     -0.477188  6 Cl py                26     -0.390142  6 Cl s          
-    36      0.343011  6 Cl py                 8     -0.171869  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.142328D-01
-              MO Center=  2.5D-01, -1.1D+00,  1.8D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.060574  6 Cl pz                37     -0.963451  6 Cl pz         
-    31      0.394508  6 Cl px                35     -0.356008  6 Cl px         
-     9     -0.320711  1 C  pz                29     -0.307556  6 Cl pz         
-    19      0.238220  3 H  s                  5      0.221376  1 C  pz         
-    36     -0.201708  6 Cl py                32      0.191720  6 Cl py         
-
- Vector   25  Occ=0.000000D+00  E= 8.167417D-01
-              MO Center=  2.6D-01, -1.1D+00,  1.6D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.052295  6 Cl px                35     -0.954933  6 Cl px         
-    33     -0.416032  6 Cl pz                37      0.377654  6 Cl pz         
-     7     -0.367789  1 C  px                27     -0.305092  6 Cl px         
-    23     -0.228451  5 H  s                  3      0.211400  1 C  px         
-    21      0.200059  4 H  s                  9      0.162644  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.837365D-01
-              MO Center=  1.4D-01, -6.6D-01,  7.8D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.416127  6 Cl py                34      1.105441  6 Cl s          
-    32     -1.018072  6 Cl py                 8      0.884797  1 C  py         
-    30     -0.790438  6 Cl s                  4     -0.309089  1 C  py         
-    28      0.281220  6 Cl py                35     -0.261268  6 Cl px         
-    21     -0.242168  4 H  s                 23     -0.237010  5 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.614011D-01
-              MO Center=  7.3D-02,  3.7D-01,  1.7D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.268311  1 C  px                 9     -0.726882  1 C  pz         
-     3     -0.644046  1 C  px                35     -0.565461  6 Cl px         
-    23      0.462684  5 H  s                 21     -0.449946  4 H  s          
-    31      0.409548  6 Cl px                 5      0.367055  1 C  pz         
-    37      0.330802  6 Cl pz                33     -0.241114  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.837557D-01
-              MO Center= -1.1D-01,  2.7D-01, -1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.258654  1 C  pz                 5     -0.702770  1 C  pz         
-     7      0.696161  1 C  px                37     -0.571351  6 Cl pz         
-     3     -0.413424  1 C  px                33      0.408851  6 Cl pz         
-    19     -0.398868  3 H  s                 35     -0.337741  6 Cl px         
-    21      0.300533  4 H  s                 23      0.287739  5 H  s          
-
-
- center of mass
- --------------
- x =   0.49437469 y =   0.39399482 z =   0.89585489
-
- moments of inertia (a.u.)
- ------------------
-         835.677190703651         -22.666740848524         -21.948325227251
-         -22.666740848524         104.916106113257        -202.812897536269
-         -21.948325227251        -202.812897536269         761.831318389608
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.59   1.99  0.39  1.46  1.22  1.53
-    2 F    9     9.81   1.98  0.42  2.47  1.58  3.36
-    3 H    1     0.63   0.40  0.23
-    4 H    1     0.73   0.48  0.26
-    5 H    1     0.73   0.47  0.26
-    6 Cl  17    17.51   2.00  1.96  5.91  1.09  2.95  0.92  2.68
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.149263      0.000000     15.997725
-     1   0 1 0     -2.015619      0.000000     14.925193
-     1   0 0 1     -2.409629      0.000000     29.309743
-
-     2   2 0 0    -20.249773      0.000000     18.534469
-     2   1 1 0     -3.009588      0.000000     16.496318
-     2   1 0 1     -2.205594      0.000000     24.932440
-     2   0 2 0    -44.124042      0.000000    367.187830
-     2   0 1 1    -10.676139      0.000000    107.568130
-     2   0 0 2    -25.421048      0.000000     71.751282
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.140753   1.334782  -0.022943   -0.010219   0.014626  -0.016949
-   2 F       0.910947   5.081665   2.663740   -0.000996   0.004161  -0.001567
-   3 H       0.729343   2.279143   1.657004    0.008735  -0.005115   0.012943
-   4 H       0.766346   1.690788  -1.800669    0.002162   0.000592   0.001135
-   5 H      -2.172144   1.300560  -0.061030   -0.001854  -0.001019   0.002408
-   6 Cl      0.548246  -2.593469   0.334026    0.002172  -0.013246   0.002031
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     7
- neb: final energy  -595.64506633445183     
- neb: running bead                     8
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.13093784    1.27591893   -0.01421186     2.000
-     2    1.32939757    4.86300931    3.29050417     1.720
-     3    0.71109551    2.30679150    1.63486803     1.300
-     4    0.75065565    1.68527601   -1.79895996     1.300
-     5   -2.16329939    1.29945344   -0.07345430     1.300
-     6    0.56022034   -2.45831110    0.37834768     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   179 )     179
-    2 (     29,   472 )     472
-    3 (      4,    11 )      11
-    4 (     11,   168 )     168
-    5 (     16,   160 )     160
-    6 (     28,   463 )     463
+    1 (     22,     0 )       0
+    2 (     28,     0 )       0
+    3 (      8,     0 )       0
+    4 (     12,     0 )       0
+    5 (     13,     0 )       0
+    6 (     26,     0 )       0
  number of -cosmo- surface points =      109
- molecular surface =     90.930 angstrom**2
- molecular volume  =     56.073 angstrom**3
- G(cav/disp)       =      1.315 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     285.5s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     285.5s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.859D+04 #integrals = 1.792D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6508712594  6.98D-06  4.39D-06    280.2
-                 2     -595.6508712225  1.09D-06  4.56D-07    280.2
-                 3     -595.6508712469  5.79D-07  2.31D-07    280.3
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6508712469
- (electrostatic) solvation energy =       595.6508712469 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.650871246905
-      One-electron energy =  -1005.698795138362
-      Two-electron energy =    320.725406905900
- Nuclear repulsion energy =     82.857035650526
-             COSMO energy =      6.465481335031
-
-        Time for solution =      0.2s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0681
-    2  -25.8264
-    3  -11.2144
-    4  -10.4600
-    5   -7.9237
-    6   -7.9208
-    7   -7.9207
-    8   -1.2524
-    9   -1.0673
-   10   -0.9036
-   11   -0.5973
-   12   -0.5867
-   13   -0.4733
-   14   -0.4299
-   15   -0.4277
-   16   -0.3599
-   17   -0.3592
-   18   -0.3323
-   19    0.1603
-   20    0.3091
-   21    0.3484
-   22    0.4773
-   23    0.7318
-   24    0.8110
-   25    0.8128
-   26    0.8706
-   27    0.9603
-   28    0.9855
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.252402D+00
-              MO Center=  7.0D-01,  2.6D+00,  1.7D+00, r^2= 3.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.821133  2 F  s                 10     -0.252389  2 F  s          
-    11      0.230271  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.067294D+00
-              MO Center=  2.0D-01, -8.2D-01,  1.4D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.513158  6 Cl s                 34      0.427573  6 Cl s          
-    26     -0.410409  6 Cl s                  6      0.295781  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.036385D-01
-              MO Center= -2.7D-02,  3.0D-01, -1.2D-02, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.593270  1 C  s                 34     -0.319344  6 Cl s          
-    30     -0.270945  6 Cl s                 26      0.226630  6 Cl s          
-     1     -0.187797  1 C  s                  2      0.186351  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-5.972806D-01
-              MO Center= -1.7D-01,  6.1D-01, -2.0D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.326820  1 C  px                 7      0.260482  1 C  px         
-    21      0.219069  4 H  s                 23     -0.218037  5 H  s          
-     5     -0.194752  1 C  pz                22      0.167280  4 H  s          
-    24     -0.167194  5 H  s                  9     -0.155670  1 C  pz         
-
- Vector   12  Occ=2.000000D+00  E=-5.867283D-01
-              MO Center=  8.4D-02,  8.2D-01,  2.9D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.318679  1 C  pz                 9      0.286305  1 C  pz         
-    19      0.226895  3 H  s                  3      0.177409  1 C  px         
-     7      0.158541  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.733135D-01
-              MO Center=  2.1D-01, -7.1D-01,  1.7D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.485266  6 Cl py                36      0.393946  6 Cl py         
-    28     -0.229287  6 Cl py                 8     -0.222278  1 C  py         
-     4     -0.205856  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.299097D-01
-              MO Center=  3.0D-01, -1.1D+00,  2.6D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.502610  6 Cl pz                37      0.465540  6 Cl pz         
-    31      0.269707  6 Cl px                35      0.249658  6 Cl px         
-    29     -0.233640  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.277282D-01
-              MO Center=  2.6D-01, -1.2D+00,  1.7D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.506982  6 Cl px                35      0.470814  6 Cl px         
-    33     -0.278426  6 Cl pz                37     -0.258577  6 Cl pz         
-    27     -0.235553  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.599256D-01
-              MO Center=  7.0D-01,  2.6D+00,  1.7D+00, r^2= 4.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.581246  2 F  px                12      0.462985  2 F  px         
-    18     -0.272651  2 F  pz                14     -0.217692  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.592389D-01
-              MO Center=  7.0D-01,  2.6D+00,  1.7D+00, r^2= 4.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.465560  2 F  pz                14      0.368057  2 F  pz         
-    17     -0.369104  2 F  py                13     -0.298092  2 F  py         
-    16      0.241976  2 F  px                12      0.191574  2 F  px         
-
- Vector   18  Occ=2.000000D+00  E=-3.323467D-01
-              MO Center=  6.0D-01,  2.2D+00,  1.5D+00, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.458186  2 F  py                13      0.374386  2 F  py         
-     6      0.318782  1 C  s                 18      0.315238  2 F  pz         
-    20     -0.271163  3 H  s                 14      0.257881  2 F  pz         
-     9      0.238461  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.602778D-01
-              MO Center=  5.1D-02,  9.3D-03,  5.6D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.866874  1 C  py                36      0.705850  6 Cl py         
-     6     -0.674462  1 C  s                 34      0.402008  6 Cl s          
-     4      0.359017  1 C  py                32      0.298149  6 Cl py         
-    30      0.153320  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.091112D-01
-              MO Center= -3.7D-01,  7.8D-01, -4.7D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.974487  1 C  s                 24     -1.376598  5 H  s          
-    22     -1.348324  4 H  s                  9     -0.616392  1 C  pz         
-     7     -0.414976  1 C  px                 8      0.252431  1 C  py         
-    20     -0.203408  3 H  s                 30      0.167136  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.483591D-01
-              MO Center= -3.4D-01,  7.8D-01, -4.8D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.533951  4 H  s                 24     -1.504212  5 H  s          
-     7     -1.243297  1 C  px                 9      0.747299  1 C  pz         
-     3     -0.245769  1 C  px                 8     -0.170121  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.773368D-01
-              MO Center=  3.6D-01,  1.1D+00,  8.3D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.115810  3 H  s                  9     -1.092424  1 C  pz         
-     6     -0.930541  1 C  s                  7     -0.576834  1 C  px         
-     8     -0.540659  1 C  py                15     -0.361250  2 F  s          
-    24     -0.305219  5 H  s                 17      0.303291  2 F  py         
-    22     -0.302263  4 H  s                  5     -0.204739  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.318436D-01
-              MO Center=  3.6D-01, -1.6D+00,  2.4D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.698549  6 Cl s                 34     -1.693652  6 Cl s          
-    32     -0.500624  6 Cl py                26     -0.382879  6 Cl s          
-    36      0.323614  6 Cl py                 8     -0.231530  1 C  py         
-    28      0.151219  6 Cl py         
-
- Vector   24  Occ=0.000000D+00  E= 8.110013D-01
-              MO Center=  2.7D-01, -1.1D+00,  2.2D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.065283  6 Cl pz                37     -0.978779  6 Cl pz         
-    31      0.408795  6 Cl px                35     -0.371359  6 Cl px         
-    29     -0.307752  6 Cl pz                36     -0.261534  6 Cl py         
-    32      0.240337  6 Cl py                 9     -0.235457  1 C  pz         
-    19      0.223883  3 H  s                  5      0.186194  1 C  pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.128309D-01
-              MO Center=  2.7D-01, -1.1D+00,  1.8D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.060519  6 Cl px                35     -0.972773  6 Cl px         
-    33     -0.441215  6 Cl pz                37      0.405366  6 Cl pz         
-    27     -0.306380  6 Cl px                 7     -0.286481  1 C  px         
-    23     -0.210179  5 H  s                 21      0.187346  4 H  s          
-     3      0.182056  1 C  px                32      0.168361  6 Cl py         
-
- Vector   26  Occ=0.000000D+00  E= 8.706476D-01
-              MO Center=  1.7D-01, -7.1D-01,  1.1D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.493475  6 Cl py                34      1.269024  6 Cl s          
-    32     -1.003993  6 Cl py                 8      0.975433  1 C  py         
-    30     -0.854630  6 Cl s                 35     -0.321123  6 Cl px         
-     4     -0.316043  1 C  py                 6     -0.308754  1 C  s          
-    28      0.277717  6 Cl py                31      0.231288  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.603332D-01
-              MO Center=  6.5D-02,  4.1D-01,  1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.270950  1 C  px                 9     -0.730154  1 C  pz         
-     3     -0.653540  1 C  px                35     -0.555132  6 Cl px         
-    23      0.475062  5 H  s                 21     -0.461924  4 H  s          
-     5      0.373419  1 C  pz                31      0.365816  6 Cl px         
-    37      0.324017  6 Cl pz                33     -0.215029  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.854924D-01
-              MO Center= -1.2D-01,  3.3D-01, -1.6D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.290800  1 C  pz                 5     -0.718222  1 C  pz         
-     7      0.720426  1 C  px                37     -0.548985  6 Cl pz         
-     3     -0.420277  1 C  px                19     -0.394109  3 H  s          
-    33      0.354125  6 Cl pz                21      0.325075  4 H  s          
-    35     -0.313977  6 Cl px                23      0.312407  5 H  s          
-
-
- center of mass
- --------------
- x =   0.61701621 y =   0.39235764 z =   1.09195476
-
- moments of inertia (a.u.)
- ------------------
-         813.869807220291         -56.051496704307         -44.028700727830
-         -56.051496704307         158.695340602486        -242.356676628657
-         -44.028700727830        -242.356676628657         703.744531215535
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.68   1.99  0.37  1.49  1.24  1.59
-    2 F    9     9.81   1.98  0.42  2.47  1.57  3.36
-    3 H    1     0.65   0.40  0.25
-    4 H    1     0.74   0.47  0.26
-    5 H    1     0.74   0.47  0.26
-    6 Cl  17    17.39   2.00  1.96  5.91  1.10  2.96  0.91  2.55
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.470340      0.000000     20.001149
-     1   0 1 0     -2.329177      0.000000     14.922830
-     1   0 0 1     -2.988613      0.000000     35.723631
-
-     2   2 0 0    -21.024648      0.000000     27.092950
-     2   1 1 0     -4.786251      0.000000     33.863433
-     2   1 0 1     -3.909686      0.000000     42.954998
-     2   0 2 0    -41.873308      0.000000    335.193561
-     2   0 1 1    -13.045776      0.000000    128.739440
-     2   0 0 2    -28.707220      0.000000    105.795916
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.130938   1.275919  -0.014212   -0.005916   0.003809  -0.010387
-   2 F       1.329398   4.863009   3.290504   -0.000446   0.007182   0.000395
-   3 H       0.711096   2.306791   1.634868    0.005562  -0.003926   0.008109
-   4 H       0.750656   1.685276  -1.798960    0.001949   0.001555   0.000217
-   5 H      -2.163299   1.299453  -0.073454   -0.001449   0.000113   0.001961
-   6 Cl      0.560220  -2.458311   0.378348    0.000300  -0.008732  -0.000295
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.39   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     8
- neb: final energy  -595.65087124690535     
- neb: running bead                     9
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ molecular surface =    105.696 angstrom**2
+ molecular volume  =     65.456 angstrom**3
+ G(cav/disp)       =      1.388 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -131023,1915 +91146,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.13053480    1.27521814   -0.01328897     2.000
-     2    1.76009860    4.59388334    3.95099083     1.720
-     3    0.69220246    2.30806092    1.60703868     1.300
-     4    0.73369981    1.67994708   -1.80516886     1.300
-     5   -2.16067583    1.30356126   -0.09110800     1.300
-     6    0.61501960   -2.34521076    0.46799365     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   195 )     195
-    2 (     29,   494 )     494
-    3 (      0,     0 )       0
-    4 (     11,   169 )     169
-    5 (     16,   161 )     161
-    6 (     28,   459 )     459
- number of -cosmo- surface points =      105
- molecular surface =     92.836 angstrom**2
- molecular volume  =     57.289 angstrom**3
- G(cav/disp)       =      1.324 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     286.3s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     286.3s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 109 long, buffer is 105
-rtdb_seq_get: "cosmo:qrawe" is 109 long, buffer is 105
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.818D+04 #integrals = 1.770D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6523033747  1.06D-05  5.24D-06    280.9
-                 2     -595.6523033682  1.56D-06  7.80D-07    281.0
-                 3     -595.6523032981  9.48D-07  4.43D-07    281.0
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6523032981
- (electrostatic) solvation energy =       595.6523032981 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.652303298061
-      One-electron energy =  -1005.079071152381
-      Two-electron energy =    320.371711308163
- Nuclear repulsion energy =     82.595126952296
-             COSMO energy =      6.459929593861
-
-        Time for solution =      0.2s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0756
-    2  -25.8139
-    3  -11.2188
-    4  -10.4683
-    5   -7.9320
-    6   -7.9288
-    7   -7.9287
-    8   -1.2387
-    9   -1.0818
-   10   -0.9079
-   11   -0.6013
-   12   -0.5942
-   13   -0.4844
-   14   -0.4336
-   15   -0.4325
-   16   -0.3489
-   17   -0.3488
-   18   -0.3296
-   19    0.1649
-   20    0.3091
-   21    0.3447
-   22    0.4605
-   23    0.7302
-   24    0.8090
-   25    0.8096
-   26    0.8643
-   27    0.9546
-   28    0.9783
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.238731D+00
-              MO Center=  9.3D-01,  2.4D+00,  2.1D+00, r^2= 3.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.826064  2 F  s                 10     -0.253046  2 F  s          
-    11      0.230077  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.081807D+00
-              MO Center=  2.2D-01, -7.4D-01,  1.7D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.509350  6 Cl s                 34      0.412823  6 Cl s          
-    26     -0.405613  6 Cl s                  6      0.310940  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.078561D-01
-              MO Center= -9.9D-03,  2.8D-01,  8.6D-03, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.591451  1 C  s                 34     -0.331206  6 Cl s          
-    30     -0.283353  6 Cl s                 26      0.235216  6 Cl s          
-     1     -0.185791  1 C  s                  2      0.183097  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.012664D-01
-              MO Center= -1.6D-01,  5.9D-01, -1.9D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.321254  1 C  px                 7      0.260140  1 C  px         
-    21      0.218772  4 H  s                 23     -0.212109  5 H  s          
-     5     -0.202407  1 C  pz                 9     -0.165130  1 C  pz         
-    22      0.162910  4 H  s                 24     -0.158760  5 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-5.942055D-01
-              MO Center=  5.9D-02,  7.4D-01,  2.4D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.317654  1 C  pz                 9      0.283469  1 C  pz         
-    19      0.230077  3 H  s                  3      0.187538  1 C  px         
-     7      0.166272  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.844054D-01
-              MO Center=  2.2D-01, -6.8D-01,  1.9D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.480923  6 Cl py                36      0.372979  6 Cl py         
-     8     -0.236417  1 C  py                28     -0.226668  6 Cl py         
-     4     -0.224859  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.335783D-01
-              MO Center=  3.2D-01, -1.0D+00,  2.9D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.502346  6 Cl pz                37      0.461041  6 Cl pz         
-    31      0.266195  6 Cl px                35      0.244249  6 Cl px         
-    29     -0.232819  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.325237D-01
-              MO Center=  2.8D-01, -1.1D+00,  2.1D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.505758  6 Cl px                35      0.464988  6 Cl px         
-    33     -0.281039  6 Cl pz                37     -0.258391  6 Cl pz         
-    27     -0.234352  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.488559D-01
-              MO Center=  9.3D-01,  2.4D+00,  2.1D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.592086  2 F  px                12      0.470467  2 F  px         
-    18     -0.253442  2 F  pz                14     -0.201624  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.487643D-01
-              MO Center=  9.3D-01,  2.4D+00,  2.1D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.482386  2 F  py                18     -0.396488  2 F  pz         
-    13      0.384174  2 F  py                14     -0.314214  2 F  pz         
-    16     -0.157803  2 F  px         
-
- Vector   18  Occ=2.000000D+00  E=-3.296266D-01
-              MO Center=  8.4D-01,  2.2D+00,  1.9D+00, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.401418  2 F  pz                17      0.386174  2 F  py         
-    14      0.327784  2 F  pz                13      0.314752  2 F  py         
-    20     -0.315127  3 H  s                  6      0.307764  1 C  s          
-     9      0.213921  1 C  pz                16      0.181618  2 F  px         
-
- Vector   19  Occ=0.000000D+00  E= 1.649299D-01
-              MO Center=  7.2D-02, -3.5D-02,  7.9D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.877692  1 C  py                 6     -0.782880  1 C  s          
-    36      0.759402  6 Cl py                34      0.463190  6 Cl s          
-     4      0.343896  1 C  py                32      0.303628  6 Cl py         
-     7     -0.159895  1 C  px                35     -0.155497  6 Cl px         
-
- Vector   20  Occ=0.000000D+00  E= 3.091489D-01
-              MO Center= -3.8D-01,  7.8D-01, -4.7D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.963529  1 C  s                 24     -1.380675  5 H  s          
-    22     -1.353170  4 H  s                  9     -0.633918  1 C  pz         
-     7     -0.426376  1 C  px                 8      0.265583  1 C  py         
-    20     -0.190643  3 H  s                 30      0.176096  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.446942D-01
-              MO Center= -3.5D-01,  7.7D-01, -4.9D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.529543  4 H  s                 24     -1.500466  5 H  s          
-     7     -1.241079  1 C  px                 9      0.745004  1 C  pz         
-     3     -0.244098  1 C  px                 8     -0.165482  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.605160D-01
-              MO Center=  3.5D-01,  1.2D+00,  8.1D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.041735  3 H  s                  9     -1.080638  1 C  pz         
-     6     -0.900880  1 C  s                  7     -0.568680  1 C  px         
-     8     -0.526862  1 C  py                22     -0.316485  4 H  s          
-    24     -0.314485  5 H  s                 15     -0.270408  2 F  s          
-     5     -0.212114  1 C  pz                17      0.209540  2 F  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.302012D-01
-              MO Center=  4.0D-01, -1.6D+00,  3.0D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34     -1.715547  6 Cl s                 30      1.697345  6 Cl s          
-    32     -0.503315  6 Cl py                26     -0.379884  6 Cl s          
-    36      0.305755  6 Cl py                 8     -0.257497  1 C  py         
-    28      0.152317  6 Cl py         
-
- Vector   24  Occ=0.000000D+00  E= 8.090008D-01
-              MO Center=  3.0D-01, -1.1D+00,  2.5D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.038333  6 Cl pz                37     -0.958190  6 Cl pz         
-    31      0.461549  6 Cl px                35     -0.421239  6 Cl px         
-    36     -0.306871  6 Cl py                29     -0.299390  6 Cl pz         
-    32      0.290704  6 Cl py                19      0.217133  3 H  s          
-     9     -0.215330  1 C  pz                 5      0.164044  1 C  pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.095667D-01
-              MO Center=  2.9D-01, -1.0D+00,  2.2D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.038379  6 Cl px                35     -0.957320  6 Cl px         
-    33     -0.503669  6 Cl pz                37      0.464947  6 Cl pz         
-    27     -0.299480  6 Cl px                 7     -0.258756  1 C  px         
-    23     -0.203191  5 H  s                 21      0.188715  4 H  s          
-     3      0.170615  1 C  px                32      0.157412  6 Cl py         
-
- Vector   26  Occ=0.000000D+00  E= 8.643242D-01
-              MO Center=  2.0D-01, -7.2D-01,  1.6D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.520808  6 Cl py                34      1.335662  6 Cl s          
-     8      0.997134  1 C  py                32     -0.997366  6 Cl py         
-    30     -0.874153  6 Cl s                 35     -0.361683  6 Cl px         
-     6     -0.347581  1 C  s                  4     -0.307955  1 C  py         
-    28      0.276545  6 Cl py                37     -0.269904  6 Cl pz         
-
- Vector   27  Occ=0.000000D+00  E= 9.546163D-01
-              MO Center=  6.6D-02,  4.3D-01,  1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.266947  1 C  px                 9     -0.737659  1 C  pz         
-     3     -0.653349  1 C  px                35     -0.557164  6 Cl px         
-    23      0.473098  5 H  s                 21     -0.467640  4 H  s          
-     5      0.378917  1 C  pz                31      0.352176  6 Cl px         
-    37      0.326566  6 Cl pz                33     -0.206767  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.783210D-01
-              MO Center= -1.1D-01,  3.6D-01, -1.4D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.330404  1 C  pz                 7      0.744431  1 C  px         
-     5     -0.715244  1 C  pz                37     -0.539330  6 Cl pz         
-    19     -0.430938  3 H  s                  3     -0.412753  1 C  px         
-    33      0.327599  6 Cl pz                21      0.315410  4 H  s          
-    23      0.307888  5 H  s                 35     -0.301761  6 Cl px         
-
-
- center of mass
- --------------
- x =   0.76298147 y =   0.37545197 z =   1.31868066
-
- moments of inertia (a.u.)
- ------------------
-         803.139774913217         -81.430735144941         -72.774260226063
-         -81.430735144941         228.013823046035        -272.649950017273
-         -72.774260226063        -272.649950017273         650.837168116097
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.70   1.99  0.37  1.51  1.24  1.60
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.38
-    3 H    1     0.68   0.42  0.27
-    4 H    1     0.73   0.47  0.26
-    5 H    1     0.73   0.47  0.26
-    6 Cl  17    17.32   2.00  1.96  5.91  1.10  2.97  0.90  2.48
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.893142      0.000000     24.778238
-     1   0 1 0     -2.443228      0.000000     14.419245
-     1   0 0 1     -3.704425      0.000000     43.145838
-
-     2   2 0 0    -22.147309      0.000000     40.099974
-     2   1 1 0     -6.415004      0.000000     47.266115
-     2   1 0 1     -6.269629      0.000000     67.475437
-     2   0 2 0    -39.754393      0.000000    303.039834
-     2   0 1 1    -15.320228      0.000000    145.151387
-     2   0 0 2    -33.055682      0.000000    150.066832
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.130535   1.275218  -0.013289   -0.003535  -0.001958  -0.007894
-   2 F       1.760099   4.593883   3.950991    0.002285   0.008020   0.006265
-   3 H       0.692202   2.308061   1.607039    0.002166  -0.001852   0.002581
-   4 H       0.733700   1.679947  -1.805169    0.000456   0.000235  -0.000033
-   5 H      -2.160676   1.303561  -0.091108   -0.000940  -0.000029   0.000458
-   6 Cl      0.615020  -2.345211   0.467994   -0.000432  -0.004416  -0.001377
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     9
- neb: final energy  -595.65230329806150     
- neb: running bead                    10
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.13286533    1.27131350   -0.01663335     2.000
-     2    2.21165458    4.39322990    4.63201267     1.720
-     3    0.68225501    2.30488176    1.58310883     1.300
-     4    0.73341856    1.67978756   -1.80502642     1.300
-     5   -2.16135601    1.30785943   -0.09509109     1.300
-     6    0.68440393   -2.24847296    0.60375007     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   206 )     206
-    2 (     29,   513 )     513
-    3 (      0,     0 )       0
-    4 (     11,   169 )     169
-    5 (     16,   163 )     163
-    6 (     27,   455 )     455
- number of -cosmo- surface points =      103
- molecular surface =     94.540 angstrom**2
- molecular volume  =     58.300 angstrom**3
- G(cav/disp)       =      1.333 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     287.1s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     287.1s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 103
-rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 103
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.765D+04 #integrals = 1.701D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6464727132  2.03D-02  8.25D-03    281.6
-                 2     -595.6465335853  3.69D-04  1.22D-04    281.7
-                 3     -595.6465337810  1.80D-05  1.43D-05    281.8
-                 4     -595.6465337309  2.60D-06  1.68D-06    281.9
-                 5     -595.6465335656  1.07D-06  5.76D-07    281.9
-                 6     -595.6465334935  1.67D-06  1.36D-06    282.0
-                 7     -595.6465334479  4.32D-07  1.82D-07    282.1
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6465334479
- (electrostatic) solvation energy =       595.6465334479 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.646533447875
-      One-electron energy =  -1002.738098400867
-      Two-electron energy =    319.185932980862
- Nuclear repulsion energy =     81.526974861712
-             COSMO energy =      6.378657110418
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0815
-    2  -25.7948
-    3  -11.2273
-    4  -10.4747
-    5   -7.9385
-    6   -7.9350
-    7   -7.9350
-    8   -1.2223
-    9   -1.0937
-   10   -0.9135
-   11   -0.6083
-   12   -0.6026
-   13   -0.4944
-   14   -0.4369
-   15   -0.4364
-   16   -0.3337
-   17   -0.3336
-   18   -0.3207
-   19    0.1671
-   20    0.3071
-   21    0.3412
-   22    0.4126
-   23    0.7283
-   24    0.8060
-   25    0.8074
-   26    0.8593
-   27    0.9518
-   28    0.9666
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.222326D+00
-              MO Center=  1.2D+00,  2.3D+00,  2.4D+00, r^2= 3.7D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.833266  2 F  s                 10     -0.253758  2 F  s          
-    11      0.228809  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.093729D+00
-              MO Center=  2.4D-01, -6.6D-01,  2.2D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.505494  6 Cl s                 26     -0.401004  6 Cl s          
-    34      0.399587  6 Cl s                  6      0.322579  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.134865D-01
-              MO Center=  9.2D-03,  2.7D-01,  3.7D-02, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.585036  1 C  s                 34     -0.341478  6 Cl s          
-    30     -0.293999  6 Cl s                 26      0.242853  6 Cl s          
-     1     -0.183686  1 C  s                  2      0.181274  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.083251D-01
-              MO Center= -1.6D-01,  5.8D-01, -1.7D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.330088  1 C  px                 7      0.271521  1 C  px         
-    23     -0.215443  5 H  s                 21      0.212170  4 H  s          
-     5     -0.189487  1 C  pz                 9     -0.155525  1 C  pz         
-    24     -0.154640  5 H  s                 22      0.151977  4 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.026102D-01
-              MO Center=  5.3D-02,  6.9D-01,  1.9D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.328138  1 C  pz                 9      0.287655  1 C  pz         
-    19      0.234176  3 H  s                  3      0.175148  1 C  px         
-     7      0.153950  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.944018D-01
-              MO Center=  2.4D-01, -6.4D-01,  2.3D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.468925  6 Cl py                36      0.348849  6 Cl py         
-     8     -0.247480  1 C  py                 4     -0.238481  1 C  py         
-    28     -0.220603  6 Cl py         
-
- Vector   14  Occ=2.000000D+00  E=-4.368520D-01
-              MO Center=  3.1D-01, -1.0D+00,  2.7D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.507857  6 Cl px                35      0.463139  6 Cl px         
-    33     -0.279403  6 Cl pz                37     -0.254785  6 Cl pz         
-    27     -0.234866  6 Cl px         
-
- Vector   15  Occ=2.000000D+00  E=-4.364408D-01
-              MO Center=  3.5D-01, -1.0D+00,  3.3D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.500091  6 Cl pz                37      0.456259  6 Cl pz         
-    31      0.254791  6 Cl px                35      0.232636  6 Cl px         
-    29     -0.231249  6 Cl pz         
-
- Vector   16  Occ=2.000000D+00  E=-3.337051D-01
-              MO Center=  1.2D+00,  2.3D+00,  2.5D+00, r^2= 4.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.586178  2 F  px                12      0.463202  2 F  px         
-    18     -0.268770  2 F  pz                14     -0.212404  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.336388D-01
-              MO Center=  1.2D+00,  2.3D+00,  2.5D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.550057  2 F  py                13      0.434775  2 F  py         
-    18     -0.319708  2 F  pz                14     -0.252585  2 F  pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.206616D-01
-              MO Center=  1.1D+00,  2.2D+00,  2.3D+00, r^2= 9.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.466311  2 F  pz                14      0.372120  2 F  pz         
-    17      0.318659  2 F  py                20     -0.318647  3 H  s          
-     6      0.266624  1 C  s                 13      0.254278  2 F  py         
-    16      0.234206  2 F  px                12      0.186927  2 F  px         
-     9      0.175663  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.671136D-01
-              MO Center=  9.4D-02, -6.0D-02,  1.1D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.871977  1 C  s                  8     -0.876028  1 C  py         
-    36     -0.789197  6 Cl py                34     -0.506736  6 Cl s          
-     4     -0.333792  1 C  py                32     -0.305171  6 Cl py         
-    35      0.184718  6 Cl px                 7      0.180288  1 C  px         
-
- Vector   20  Occ=0.000000D+00  E= 3.070803D-01
-              MO Center= -3.6D-01,  7.9D-01, -4.4D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.988662  1 C  s                 24     -1.363167  5 H  s          
-    22     -1.334345  4 H  s                  9     -0.583076  1 C  pz         
-     7     -0.401753  1 C  px                 8      0.314684  1 C  py         
-    20     -0.286777  3 H  s                 30      0.182132  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.412151D-01
-              MO Center= -3.5D-01,  7.7D-01, -4.9D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.533254  4 H  s                 24     -1.502818  5 H  s          
-     7     -1.245111  1 C  px                 9      0.747057  1 C  pz         
-     3     -0.243875  1 C  px                 8     -0.163008  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.126022D-01
-              MO Center=  3.4D-01,  1.2D+00,  7.9D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.958619  3 H  s                  9     -1.085079  1 C  pz         
-     6     -0.782983  1 C  s                  7     -0.579902  1 C  px         
-     8     -0.503873  1 C  py                24     -0.388893  5 H  s          
-    22     -0.383209  4 H  s                  5     -0.219583  1 C  pz         
-    18      0.170258  2 F  pz                15     -0.154028  2 F  s          
-
- Vector   23  Occ=0.000000D+00  E= 7.283086D-01
-              MO Center=  4.4D-01, -1.5D+00,  3.8D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34     -1.739212  6 Cl s                 30      1.702476  6 Cl s          
-    32     -0.497797  6 Cl py                26     -0.378995  6 Cl s          
-    36      0.284968  6 Cl py                 8     -0.272797  1 C  py         
-    28      0.150907  6 Cl py         
-
- Vector   24  Occ=0.000000D+00  E= 8.059734D-01
-              MO Center=  3.2D-01, -9.9D-01,  2.9D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.991746  6 Cl px                35     -0.916607  6 Cl px         
-    33     -0.598488  6 Cl pz                37      0.553215  6 Cl pz         
-    27     -0.285769  6 Cl px                 7     -0.240450  1 C  px         
-    21      0.197347  4 H  s                 23     -0.195047  5 H  s          
-    29      0.172453  6 Cl pz                 3      0.160797  1 C  px         
-
- Vector   25  Occ=0.000000D+00  E= 8.074428D-01
-              MO Center=  3.3D-01, -1.0D+00,  3.0D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.988391  6 Cl pz                37     -0.919132  6 Cl pz         
-    31      0.557055  6 Cl px                35     -0.517032  6 Cl px         
-    32      0.312541  6 Cl py                36     -0.299157  6 Cl py         
-    29     -0.284515  6 Cl pz                 9     -0.204062  1 C  pz         
-    19      0.204647  3 H  s                 27     -0.160376  6 Cl px         
-
- Vector   26  Occ=0.000000D+00  E= 8.593254D-01
-              MO Center=  2.6D-01, -7.3D-01,  2.4D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.552179  6 Cl py                34      1.376034  6 Cl s          
-    32     -1.010167  6 Cl py                 8      0.985190  1 C  py         
-    30     -0.883390  6 Cl s                  6     -0.388434  1 C  s          
-    35     -0.369780  6 Cl px                 4     -0.291844  1 C  py         
-    37     -0.287860  6 Cl pz                28      0.280658  6 Cl py         
-
- Vector   27  Occ=0.000000D+00  E= 9.518317D-01
-              MO Center=  6.6D-02,  4.3D-01,  1.8D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.272491  1 C  px                 9     -0.772536  1 C  pz         
-     3     -0.648563  1 C  px                35     -0.562271  6 Cl px         
-    21     -0.472512  4 H  s                 23      0.465752  5 H  s          
-     5      0.394405  1 C  pz                31      0.344924  6 Cl px         
-    37      0.341552  6 Cl pz                33     -0.209669  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.665913D-01
-              MO Center= -9.4D-02,  3.6D-01, -1.2D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.311257  1 C  pz                 7      0.753765  1 C  px         
-     5     -0.686315  1 C  pz                37     -0.531792  6 Cl pz         
-    19     -0.487567  3 H  s                  3     -0.397273  1 C  px         
-     8      0.344440  1 C  py                33      0.312349  6 Cl pz         
-    35     -0.305372  6 Cl px                23      0.296060  5 H  s          
-
-
- center of mass
- --------------
- x =   0.92193285 y =   0.36856447 z =   1.57404036
-
- moments of inertia (a.u.)
- ------------------
-         818.670347393831        -105.290135864077        -108.948322261527
-        -105.290135864077         311.858361675442        -299.355704548526
-        -108.948322261527        -299.355704548526         620.012990471643
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.70   1.99  0.37  1.52  1.23  1.60
-    2 F    9     9.88   1.98  0.41  2.47  1.59  3.42
-    3 H    1     0.71   0.44  0.27
-    4 H    1     0.72   0.47  0.25
-    5 H    1     0.72   0.47  0.25
-    6 Cl  17    17.27   2.00  1.96  5.91  1.11  2.98  0.89  2.43
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -2.384776      0.000000     29.996884
-     1   0 1 0     -2.561195      0.000000     14.235439
-     1   0 0 1     -4.527592      0.000000     51.535056
-
-     2   2 0 0    -23.767267      0.000000     57.766446
-     2   1 1 0     -8.216299      0.000000     60.250354
-     2   1 0 1     -9.515913      0.000000     99.199290
-     2   0 2 0    -38.490479      0.000000    279.192032
-     2   0 1 1    -17.954855      0.000000    160.433277
-     2   0 0 2    -38.816261      0.000000    205.071669
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.132865   1.271313  -0.016633   -0.005726  -0.008903  -0.012160
-   2 F       2.211655   4.393230   4.632013    0.005910   0.008288   0.012147
-   3 H       0.682255   2.304882   1.583109    0.000848   0.000076   0.000667
-   4 H       0.733419   1.679788  -1.805026   -0.000153   0.000293  -0.000142
-   5 H      -2.161356   1.307859  -0.095091   -0.000816   0.000275  -0.000447
-   6 Cl      0.684404  -2.248473   0.603750   -0.000063  -0.000029  -0.000066
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
-                 ----------------------------------------
- neb: finished bead                    10
- neb: final energy  -595.64653344787507     
- neb: sum0=   4.0715202876834139E-002                  180
-
- neb: Initial Path Energy    
- neb: -----------------------
- neb:                     1  -595.76264208007558     
- neb:                     2  -595.75753650782553     
- neb:                     3  -595.73140025679766     
- neb:                     4  -595.68295551673521     
- neb:                     5  -595.64559303292879     
- neb:                     6  -595.63846890397815     
- neb:                     7  -595.64506633445183     
- neb:                     8  -595.65087124690535     
- neb:                     9  -595.65230329806150     
- neb:                    10  -595.64653344787507     
-
-
- XYZ FILE for bead_list:bead_list                                         
- ------------------------------------------
-                    6
- energy=  -595.76264208007558     
-C          -0.129967    1.217025    0.011417
-F          -0.349175    2.621331   -0.010145
-H           0.429645    0.964579    0.895286
-H           0.422060    0.933614   -0.867230
-H          -1.081276    0.715716    0.024032
-Cl          0.244232   -1.971061   -0.001723
-                    6
- energy=  -595.75753650782553     
-C          -0.129841    1.217079    0.011486
-F          -0.224910    2.625218    0.194352
-H           0.426650    0.946458    0.887614
-H           0.408612    0.926995   -0.890152
-H          -1.095158    0.716061   -0.007919
-Cl          0.311106   -1.805378    0.157215
-                    6
- energy=  -595.73140025679766     
-C          -0.126691    1.174976    0.010780
-F          -0.073475    2.641603    0.466947
-H           0.426753    0.946492    0.887662
-H           0.399589    0.926196   -0.923930
-H          -1.120642    0.712071   -0.027590
-Cl          0.328867   -1.671746    0.189793
-                    6
- energy=  -595.68295551673521     
-C          -0.112718    1.050569    0.000386
-F           0.051817    2.692425    0.691944
-H           0.425169    0.999764    0.899299
-H           0.408309    0.911952   -0.943416
-H          -1.140310    0.696404   -0.031670
-Cl          0.320758   -1.605468    0.185388
-                    6
- energy=  -595.64559303292879     
-C          -0.097609    0.904412   -0.010098
-F           0.164880    2.740017    0.896801
-H           0.414697    1.081046    0.899371
-H           0.414404    0.904653   -0.952757
-H          -1.149513    0.688598   -0.031773
-Cl          0.310915   -1.539149    0.179604
-                    6
- energy=  -595.63846890397815     
-C          -0.081524    0.781755   -0.013174
-F           0.300842    2.742871    1.129440
-H           0.399649    1.158406    0.891244
-H           0.414664    0.903006   -0.953647
-H          -1.149795    0.688536   -0.031834
-Cl          0.301432   -1.453764    0.172194
-                    6
- energy=  -595.64506633445183     
-C          -0.074483    0.706336   -0.012141
-F           0.482052    2.689100    1.409590
-H           0.385951    1.206070    0.876848
-H           0.405533    0.894726   -0.952873
-H          -1.149448    0.688226   -0.032296
-Cl          0.290119   -1.372404    0.176759
-                    6
- energy=  -595.65087124690535     
-C          -0.069289    0.675187   -0.007521
-F           0.703487    2.573393    1.741259
-H           0.376295    1.220701    0.865135
-H           0.397230    0.891809   -0.951968
-H          -1.144768    0.687641   -0.038870
-Cl          0.296456   -1.300882    0.200213
-                    6
- energy=  -595.65230329806150     
-C          -0.069076    0.674816   -0.007032
-F           0.931404    2.430977    2.090773
-H           0.366298    1.221373    0.850408
-H           0.388257    0.888989   -0.955254
-H          -1.143380    0.689815   -0.048212
-Cl          0.325454   -1.241032    0.247651
-                    6
- energy=  -595.64653344787507     
-C          -0.070309    0.672750   -0.008802
-F           1.170357    2.324796    2.451155
-H           0.361034    1.219690    0.837745
-H           0.388108    0.888905   -0.955178
-H          -1.143740    0.692089   -0.050320
-Cl          0.362171   -1.189840    0.319491
-
- neb:Path Energy, Path Distance, |G_neb|:  -3717.8342670063175        6.2413685236470871       0.20178008543172474     
- neb: iteration #                    1
- neb: using fixed point
- neb: |<s|s>|,<g|s>=   2.0178008543172473E-002   4.0715202876834139E-002
- neb: taking fixed point step, running internal beads
- neb: running bead                     2
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.24457728    2.29906050    0.02287165     2.000
-     2   -0.42472413    4.96140062    0.36797584     1.720
-     3    0.80642919    1.78696573    1.67705231     1.300
-     4    0.77185525    1.75300077   -1.68179998     1.300
-     5   -2.06944792    1.35437435   -0.01486035     1.300
-     6    0.58821792   -3.41104776    0.29756953     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   171 )     171
-    2 (     23,   358 )     358
-    3 (     10,   134 )     134
-    4 (     10,   143 )     143
-    5 (     14,   137 )     137
-    6 (     28,   507 )     507
- number of -cosmo- surface points =      105
- molecular surface =     89.799 angstrom**2
- molecular volume  =     55.417 angstrom**3
- G(cav/disp)       =      1.309 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     288.2s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     288.2s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.820D+04 #integrals = 1.683D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7576098045  2.98D-03  9.18D-04    282.8
-                 2     -595.7576094377  5.58D-05  2.06D-05    282.8
-                 3     -595.7576097331  5.00D-06  1.73D-06    282.9
-                 4     -595.7576096020  6.91D-07  2.16D-07    283.0
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7576096020
- (electrostatic) solvation energy =       595.7576096020 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.757609602019
-      One-electron energy =  -1003.226773481996
-      Two-electron energy =    319.045577196363
- Nuclear repulsion energy =     81.882653764670
-             COSMO energy =      6.540932918944
-
-        Time for solution =      0.3s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9722
-    2  -26.1086
-    3  -11.2221
-    4  -10.3612
-    5   -7.8240
-    6   -7.8240
-    7   -7.8240
-    8   -1.5368
-    9   -0.9469
-   10   -0.9233
-   11   -0.6626
-   12   -0.6530
-   13   -0.6209
-   14   -0.5026
-   15   -0.5019
-   16   -0.3625
-   17   -0.3624
-   18   -0.3589
-   19    0.3031
-   20    0.3422
-   21    0.3646
-   22    0.3876
-   23    0.7440
-   24    0.8687
-   25    0.8728
-   26    0.8828
-   27    0.9591
-   28    0.9627
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    9  Occ=2.000000D+00  E=-9.469044D-01
-              MO Center=  2.0D-01, -1.0D+00,  1.3D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.483029  6 Cl s                 30      0.478638  6 Cl s          
-    26     -0.400545  6 Cl s                  6      0.275779  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.233177D-01
-              MO Center= -1.5D-02,  5.1D-01,  6.8D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.500548  1 C  s                 34     -0.294243  6 Cl s          
-    30     -0.278918  6 Cl s                 15     -0.246498  2 F  s          
-    26      0.236385  6 Cl s                  2      0.183855  1 C  s          
-     1     -0.173428  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.626007D-01
-              MO Center= -1.7D-01,  1.9D+00,  1.2D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.331921  2 F  pz                14      0.308658  2 F  pz         
-     5      0.224473  1 C  pz                16      0.221924  2 F  px         
-     9      0.208765  1 C  pz                12      0.205622  2 F  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.530226D-01
-              MO Center= -2.1D-01,  2.0D+00,  6.0D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.366356  2 F  px                12      0.339864  2 F  px         
-    18     -0.223840  2 F  pz                 7      0.220511  1 C  px         
-     3      0.212483  1 C  px                14     -0.207595  2 F  pz         
-
- Vector   13  Occ=2.000000D+00  E=-6.209179D-01
-              MO Center= -1.7D-01,  2.1D+00,  1.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.462552  2 F  py                13      0.389981  2 F  py         
-     4     -0.266352  1 C  py                18      0.173103  2 F  pz         
-    14      0.151629  2 F  pz         
-
- Vector   14  Occ=2.000000D+00  E=-5.025765D-01
-              MO Center= -3.1D-01,  1.6D+00,  6.4D-02, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.429756  2 F  px                12      0.359970  2 F  px         
-     3     -0.307354  1 C  px                24      0.248548  5 H  s          
-    23      0.225956  5 H  s                  7     -0.165752  1 C  px         
-
- Vector   15  Occ=2.000000D+00  E=-5.019258D-01
-              MO Center=  9.6D-03,  1.7D+00,  1.1D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.423248  2 F  pz                14      0.355099  2 F  pz         
-     5     -0.305430  1 C  pz                22      0.207340  4 H  s          
-    19     -0.205854  3 H  s                 20     -0.196669  3 H  s          
-    21      0.187475  4 H  s                  9     -0.172425  1 C  pz         
-
- Vector   16  Occ=2.000000D+00  E=-3.625484D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.580202  6 Cl pz                33      0.549013  6 Cl pz         
-    29     -0.262814  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.623730D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.581187  6 Cl px                31      0.550309  6 Cl px         
-    27     -0.263394  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.589366D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.6D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.575296  6 Cl py                32      0.552478  6 Cl py         
-    28     -0.263582  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 3.031142D-01
-              MO Center= -4.1D-02,  9.8D-01,  9.9D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.843196  1 C  s                 20     -1.170881  3 H  s          
-    22     -0.946769  4 H  s                 24     -0.940003  5 H  s          
-     8     -0.893534  1 C  py                15      0.271895  2 F  s          
-     4     -0.210783  1 C  py                 7      0.177711  1 C  px         
-
- Vector   20  Occ=0.000000D+00  E= 3.422001D-01
-              MO Center= -2.1D-01,  1.0D+00, -2.7D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.068083  1 C  s                 22     -1.015986  4 H  s          
-    24     -0.907838  5 H  s                  9     -0.827797  1 C  pz         
-    20      0.778781  3 H  s                  7     -0.476305  1 C  px         
-    15     -0.401568  2 F  s                  8      0.343616  1 C  py         
-    17      0.338842  2 F  py                 5     -0.183617  1 C  pz         
-
- Vector   21  Occ=0.000000D+00  E= 3.645838D-01
-              MO Center= -3.7D-01,  8.4D-01, -3.7D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.506060  5 H  s                 22      1.412554  4 H  s          
-     7     -1.192032  1 C  px                 9      0.640077  1 C  pz         
-     3     -0.285420  1 C  px                 8     -0.160983  1 C  py         
-    16      0.158162  2 F  px                 5      0.154561  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.876397D-01
-              MO Center=  2.2D-01,  1.1D+00,  5.8D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.542928  3 H  s                  9     -0.949070  1 C  pz         
-     6     -0.867307  1 C  s                  8     -0.629451  1 C  py         
-    15      0.532444  2 F  s                  7     -0.450327  1 C  px         
-    22     -0.419002  4 H  s                 17     -0.412531  2 F  py         
-    24     -0.383653  5 H  s                  5     -0.206706  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.439727D-01
-              MO Center=  2.9D-01, -1.7D+00,  1.4D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.744989  6 Cl s                 34     -1.609268  6 Cl s          
-    26     -0.416579  6 Cl s                  6     -0.397321  1 C  s          
-     4     -0.258992  1 C  py                32     -0.197629  6 Cl py         
-    20      0.187532  3 H  s                 36      0.177836  6 Cl py         
-     8      0.150560  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.687373D-01
-              MO Center=  2.6D-01, -1.5D+00,  1.6D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.831606  6 Cl pz                31      0.813653  6 Cl px         
-    37      0.768624  6 Cl pz                35     -0.752434  6 Cl px         
-     9      0.360339  1 C  pz                 7     -0.348152  1 C  px         
-    21      0.247824  4 H  s                 29      0.241698  6 Cl pz         
-    27     -0.236450  6 Cl px                23     -0.162255  5 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.727837D-01
-              MO Center=  2.8D-01, -1.5D+00,  1.4D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.852603  6 Cl px                33      0.809233  6 Cl pz         
-    35     -0.789786  6 Cl px                37     -0.750585  6 Cl pz         
-     9     -0.348544  1 C  pz                 7     -0.336376  1 C  px         
-    27     -0.247633  6 Cl px                29     -0.234973  6 Cl pz         
-    23     -0.198902  5 H  s                 19      0.178661  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 8.827880D-01
-              MO Center=  1.8D-01, -9.6D-01,  1.1D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.027219  6 Cl py                36     -0.924445  6 Cl py         
-     4     -0.505071  1 C  py                 8      0.380500  1 C  py         
-     6     -0.340376  1 C  s                 28     -0.300064  6 Cl py         
-    33      0.228506  6 Cl pz                20      0.216346  3 H  s          
-    37     -0.216517  6 Cl pz                19      0.168171  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.591394D-01
-              MO Center= -1.6D-01,  1.0D+00, -1.1D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.200461  1 C  pz                 7      0.791040  1 C  px         
-     5     -0.638449  1 C  pz                19     -0.513982  3 H  s          
-     3     -0.430253  1 C  px                37     -0.308741  6 Cl pz         
-    33      0.307043  6 Cl pz                23      0.302353  5 H  s          
-    21      0.241966  4 H  s                 31      0.191628  6 Cl px         
-
- Vector   28  Occ=0.000000D+00  E= 9.626761D-01
-              MO Center= -5.4D-02,  9.5D-01,  1.3D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.107419  1 C  px                 9     -0.747420  1 C  pz         
-     3     -0.616471  1 C  px                21     -0.480024  4 H  s          
-    23      0.444896  5 H  s                  5      0.415560  1 C  pz         
-    35     -0.338704  6 Cl px                31      0.335596  6 Cl px         
-    37      0.233695  6 Cl pz                33     -0.232023  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.13147117 y =   0.10870477 z =   0.25585055
-
- moments of inertia (a.u.)
- ------------------
-         952.147530988591         117.939123051094          -0.849542658562
-         117.939123051094          27.468073659487           2.068350339017
-          -0.849542658562           2.068350339017         965.926789506869
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.19   1.99  0.38  1.54  1.02  1.26
-    2 F    9     9.46   1.98  0.44  2.46  1.55  3.02
-    3 H    1     0.78   0.49  0.29
-    4 H    1     0.79   0.48  0.31
-    5 H    1     0.79   0.48  0.31
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.14
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.497515      0.000000      4.218560
-     1   0 1 0      2.244469      0.000000      5.353497
-     1   0 0 1     -0.426805      0.000000      8.488086
-
-     2   2 0 0    -20.575398      0.000000     13.393132
-     2   1 1 0      2.744659      0.000000    -56.456980
-     2   1 0 1     -0.068960      0.000000      1.620521
-     2   0 2 0    -40.167301      0.000000    459.153324
-     2   0 1 1      0.376319      0.000000     -0.480314
-     2   0 0 2    -20.257530      0.000000      8.368281
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.244577   2.299061   0.022872   -0.006798   0.005065  -0.011141
-   2 F      -0.424724   4.961401   0.367976    0.011091  -0.002757   0.018028
-   3 H       0.806429   1.786966   1.677052   -0.002432   0.015240   0.002382
-   4 H       0.771855   1.753001  -1.681800    0.002034  -0.012383  -0.006460
-   5 H      -2.069448   1.354374  -0.014860   -0.003246  -0.012311  -0.003184
-   6 Cl      0.588218  -3.411048   0.297570   -0.000649   0.007147   0.000374
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.36   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.36   |
-                 ----------------------------------------
- neb: finished bead                     2
- neb: final energy  -595.75760960201887     
- neb: running bead                     3
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.24029364    2.22284375    0.02279823     2.000
-     2   -0.14161854    4.98943528    0.87708577     1.720
-     3    0.80889555    1.78549439    1.67720641     1.300
-     4    0.75476434    1.75259119   -1.74432397     1.300
-     5   -2.11680187    1.34796609   -0.05143647     1.300
-     6    0.62160334   -3.16076197    0.35856926     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   171 )     171
-    2 (     24,   370 )     370
-    3 (     10,   123 )     123
-    4 (     10,   149 )     149
-    5 (     14,   140 )     140
-    6 (     28,   501 )     501
- number of -cosmo- surface points =      104
- molecular surface =     89.935 angstrom**2
- molecular volume  =     55.450 angstrom**3
- G(cav/disp)       =      1.310 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     289.0s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     289.0s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 104
-rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 104
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.901D+04 #integrals = 1.732D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7321343262  9.79D-03  2.70D-03    283.6
-                 2     -595.7321413635  1.77D-04  6.50D-05    283.7
-                 3     -595.7321414853  1.37D-05  4.56D-06    283.7
-                 4     -595.7321415793  1.62D-06  5.98D-07    283.8
-                 5     -595.7321415243  1.11D-06  5.52D-07    283.9
-                 6     -595.7321415863  5.52D-07  1.97D-07    283.9
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7321415863
- (electrostatic) solvation energy =       595.7321415863 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.732141586300
-      One-electron energy =  -1004.155471633959
-      Two-electron energy =    319.660670503108
- Nuclear repulsion energy =     82.177168819401
-             COSMO energy =      6.585490725150
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9723
-    2  -26.0854
-    3  -11.2284
-    4  -10.3613
-    5   -7.8241
-    6   -7.8241
-    7   -7.8240
-    8   -1.4923
-    9   -0.9507
-   10   -0.9181
-   11   -0.6482
-   12   -0.6231
-   13   -0.5775
-   14   -0.5079
-   15   -0.4968
-   16   -0.3631
-   17   -0.3628
-   18   -0.3571
-   19    0.2780
-   20    0.3080
-   21    0.3585
-   22    0.3832
-   23    0.7426
-   24    0.8662
-   25    0.8736
-   26    0.8989
-   27    0.9628
-   28    0.9690
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.492298D+00
-              MO Center= -7.7D-02,  2.5D+00,  4.4D-01, r^2= 4.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.782404  2 F  s                 10     -0.246597  2 F  s          
-    11      0.235180  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.506915D-01
-              MO Center=  2.1D-01, -9.2D-01,  1.5D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.474288  6 Cl s                 34      0.476436  6 Cl s          
-    26     -0.396572  6 Cl s                  6      0.286275  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.180791D-01
-              MO Center=  9.8D-03,  4.5D-01,  9.5D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.511020  1 C  s                 34     -0.306251  6 Cl s          
-    30     -0.285214  6 Cl s                 26      0.242851  6 Cl s          
-    15     -0.215890  2 F  s                  2      0.184661  1 C  s          
-     1     -0.174876  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.482290D-01
-              MO Center= -9.8D-02,  1.8D+00,  2.2D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.251305  1 C  pz                17     -0.243329  2 F  py         
-    18      0.222455  2 F  pz                13     -0.216089  2 F  py         
-    14      0.206855  2 F  pz                 9      0.205475  1 C  pz         
-    16      0.175202  2 F  px                12      0.161391  2 F  px         
-    19      0.159709  3 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.231279D-01
-              MO Center= -1.3D-01,  1.9D+00,  1.6D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.341600  2 F  px                12      0.313252  2 F  px         
-     7      0.238001  1 C  px                 3      0.229290  1 C  px         
-    18     -0.209572  2 F  pz                14     -0.192170  2 F  pz         
-
- Vector   13  Occ=2.000000D+00  E=-5.775430D-01
-              MO Center= -7.0D-02,  2.2D+00,  3.7D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.350249  2 F  pz                17      0.343733  2 F  py         
-    14      0.301699  2 F  pz                13      0.285926  2 F  py         
-     4     -0.227599  1 C  py                 8     -0.167747  1 C  py         
-    16      0.154995  2 F  px         
-
- Vector   14  Occ=2.000000D+00  E=-5.078504D-01
-              MO Center= -1.8D-01,  1.8D+00,  8.5D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.398266  2 F  px                12      0.337212  2 F  px         
-     3     -0.252768  1 C  px                18     -0.213578  2 F  pz         
-    24      0.214135  5 H  s                 22     -0.208770  4 H  s          
-    23      0.189877  5 H  s                 21     -0.184020  4 H  s          
-    14     -0.180589  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.967669D-01
-              MO Center=  1.2D-02,  1.8D+00,  3.8D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18     -0.312430  2 F  pz                17      0.289238  2 F  py         
-    14     -0.266226  2 F  pz                 5      0.242566  1 C  pz         
-    13      0.238191  2 F  py                19      0.219756  3 H  s          
-    16     -0.204517  2 F  px                12     -0.173411  2 F  px         
-    20      0.171317  3 H  s                  9      0.158024  1 C  pz         
-
- Vector   16  Occ=2.000000D+00  E=-3.630637D-01
-              MO Center=  3.3D-01, -1.7D+00,  1.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.542947  6 Cl pz                33      0.513551  6 Cl pz         
-    29     -0.245864  6 Cl pz                35      0.198015  6 Cl px         
-    31      0.187385  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.627995D-01
-              MO Center=  3.3D-01, -1.7D+00,  1.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.547189  6 Cl px                31      0.517808  6 Cl px         
-    27     -0.247858  6 Cl px                37     -0.194731  6 Cl pz         
-    33     -0.184184  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.570653D-01
-              MO Center=  3.2D-01, -1.6D+00,  2.0D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.572649  6 Cl py                32      0.547023  6 Cl py         
-    28     -0.261043  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 2.780274D-01
-              MO Center= -6.2D-02,  1.4D+00,  1.7D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.908929  3 H  s                  8      0.837569  1 C  py         
-    15     -0.441156  2 F  s                 17      0.385621  2 F  py         
-     9     -0.371560  1 C  pz                 4      0.341736  1 C  py         
-     7     -0.328238  1 C  px                 6     -0.247424  1 C  s          
-    13      0.218062  2 F  py                18      0.171197  2 F  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.080195D-01
-              MO Center= -2.4D-01,  8.0D-01, -3.5D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.135751  1 C  s                 22     -1.275932  4 H  s          
-    24     -1.219286  5 H  s                 20     -0.625535  3 H  s          
-     8     -0.380118  1 C  py                 9     -0.331058  1 C  pz         
-     1     -0.168613  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.585366D-01
-              MO Center= -3.7D-01,  8.4D-01, -4.0D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.459979  5 H  s                 22      1.400616  4 H  s          
-     7     -1.144752  1 C  px                 9      0.669885  1 C  pz         
-     3     -0.279736  1 C  px                 5      0.164453  1 C  pz         
-     8     -0.159815  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 3.832420D-01
-              MO Center=  2.6D-01,  1.0D+00,  6.4D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.827485  3 H  s                  9     -1.188309  1 C  pz         
-     7     -0.663674  1 C  px                 6     -0.637738  1 C  s          
-    24     -0.629760  5 H  s                 22     -0.594718  4 H  s          
-     8     -0.409317  1 C  py                15      0.338872  2 F  s          
-    17     -0.294492  2 F  py                 5     -0.243023  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.426081D-01
-              MO Center=  3.1D-01, -1.6D+00,  1.7D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.741516  6 Cl s                 34     -1.598437  6 Cl s          
-    26     -0.417480  6 Cl s                  6     -0.330957  1 C  s          
-     4     -0.249209  1 C  py                32     -0.219632  6 Cl py         
-    36      0.209316  6 Cl py                 8      0.179163  1 C  py         
-    20      0.172138  3 H  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.661874D-01
-              MO Center=  2.7D-01, -1.3D+00,  1.9D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.895870  6 Cl px                35     -0.824133  6 Cl px         
-    33     -0.724991  6 Cl pz                37      0.667041  6 Cl pz         
-     7     -0.395900  1 C  px                 9      0.337837  1 C  pz         
-    27     -0.260671  6 Cl px                21      0.248297  4 H  s          
-    29      0.210947  6 Cl pz                23     -0.201181  5 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.735980D-01
-              MO Center=  2.8D-01, -1.4D+00,  1.5D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.916389  6 Cl pz                37     -0.849987  6 Cl pz         
-    31      0.741424  6 Cl px                35     -0.686630  6 Cl px         
-     9     -0.465613  1 C  pz                 7     -0.349497  1 C  px         
-    29     -0.266094  6 Cl pz                20      0.243343  3 H  s          
-    27     -0.215350  6 Cl px                19      0.200961  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 8.988651D-01
-              MO Center=  2.2D-01, -1.0D+00,  1.5D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.082451  6 Cl py                36     -0.973510  6 Cl py         
-     4     -0.451108  1 C  py                 8      0.344714  1 C  py         
-    28     -0.315685  6 Cl py                 6     -0.263531  1 C  s          
-    20      0.176048  3 H  s                 19      0.162575  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.628211D-01
-              MO Center= -1.6D-01,  9.4D-01, -1.4D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.205689  1 C  pz                 7      0.864032  1 C  px         
-     5     -0.627772  1 C  pz                 3     -0.471831  1 C  px         
-    19     -0.470284  3 H  s                 23      0.326186  5 H  s          
-    37     -0.325446  6 Cl pz                33      0.317795  6 Cl pz         
-    21      0.226677  4 H  s                 35     -0.222747  6 Cl px         
-
- Vector   28  Occ=0.000000D+00  E= 9.689836D-01
-              MO Center= -5.6D-02,  8.6D-01,  1.4D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.026664  1 C  px                 9     -0.777808  1 C  pz         
-     3     -0.590608  1 C  px                21     -0.485417  4 H  s          
-     5      0.442939  1 C  pz                23      0.428033  5 H  s          
-    35     -0.380284  6 Cl px                31      0.368446  6 Cl px         
-    37      0.278690  6 Cl pz                33     -0.270878  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.22619322 y =   0.22990751 z =   0.42550760
-
- moments of inertia (a.u.)
- ------------------
-         898.624143317636          92.213272777581           1.121396997816
-          92.213272777581          29.335501026276         -37.234200527007
-           1.121396997816         -37.234200527007         902.899108412143
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.25   1.99  0.38  1.50  1.06  1.32
-    2 F    9     9.46   1.98  0.44  2.44  1.55  3.05
-    3 H    1     0.75   0.49  0.26
-    4 H    1     0.78   0.47  0.31
-    5 H    1     0.78   0.47  0.30
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.13
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.638303      0.000000      7.297786
-     1   0 1 0      1.841360      0.000000      9.395078
-     1   0 0 1     -0.714782      0.000000     14.007685
-
-     2   2 0 0    -20.472632      0.000000     12.800422
-     2   1 1 0      2.258414      0.000000    -43.051069
-     2   1 0 1     -0.091246      0.000000      2.787331
-     2   0 2 0    -39.646835      0.000000    431.610041
-     2   0 1 1     -0.564739      0.000000     20.290762
-     2   0 0 2    -20.429414      0.000000     14.970689
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.240294   2.222844   0.022798    0.001187  -0.020554  -0.023806
-   2 F      -0.141619   4.989435   0.877086    0.022248   0.021893   0.042959
-   3 H       0.808896   1.785494   1.677206   -0.018095   0.030357   0.002525
-   4 H       0.754764   1.752591  -1.744324    0.003448  -0.022552  -0.015780
-   5 H      -2.116802   1.347966  -0.051436   -0.007775  -0.022434  -0.006949
-   6 Cl      0.621603  -3.160762   0.358569   -0.001012   0.013290   0.001052
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     3
- neb: final energy  -595.73214158630037     
- neb: running bead                     4
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.21161350    1.98638746    0.00345174     2.000
-     2    0.09846493    5.08609088    1.30799975     1.720
-     3    0.80375512    1.88730204    1.69945745     1.300
-     4    0.77159043    1.72498564   -1.78180996     1.300
-     5   -2.15428932    1.31775050   -0.05911671     1.300
-     6    0.60599340   -3.03367663    0.35001472     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   168 )     168
-    2 (     24,   387 )     387
-    3 (      8,   108 )     108
-    4 (     10,   152 )     152
-    5 (     14,   144 )     144
-    6 (     28,   489 )     489
- number of -cosmo- surface points =      103
- molecular surface =     89.431 angstrom**2
- molecular volume  =     55.067 angstrom**3
- G(cav/disp)       =      1.307 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -132988,291 +91202,272 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 104 long, buffer is 103
-rtdb_seq_get: "cosmo:qrawe" is 104 long, buffer is 103
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.927D+04 #integrals = 1.746D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6832897429  4.61D-03  1.21D-03    284.5
-                 2     -595.6832918423  1.05D-04  4.46D-05    284.6
-                 3     -595.6832918287  1.78D-05  6.92D-06    284.7
-                 4     -595.6832918359  1.26D-06  5.75D-07    284.8
-                 5     -595.6832918247  2.00D-06  8.48D-07    284.9
-                 6     -595.6832918861  4.75D-07  2.70D-07    284.9
+                 1     -595.5704940051  3.92D-07  3.18D-07    290.1
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6832918861
- (electrostatic) solvation energy =       595.6832918861 (******** kcal/mol)
+                 sol phase energy =      -595.5704940051
+ (electrostatic) solvation energy =       595.5704940051 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.683291886089
-      One-electron energy =  -1001.994215137431
-      Two-electron energy =    318.810165570613
- Nuclear repulsion energy =     80.922676298447
-             COSMO energy =      6.578081382282
+         Total SCF energy =   -595.570494005118
+      One-electron energy =  -1012.495534020199
+      Two-electron energy =    324.159654208245
+ Nuclear repulsion energy =     85.901489313988
+             COSMO energy =      6.863896492848
 
-        Time for solution =      0.5s
+        Time for solution =      0.0s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9783
-    2  -26.0187
-    3  -11.2448
-    4  -10.3674
-    5   -7.8303
-    6   -7.8300
-    7   -7.8300
-    8   -1.4102
-    9   -0.9628
-   10   -0.9207
-   11   -0.6359
-   12   -0.6018
-   13   -0.5009
-   14   -0.4959
-   15   -0.4677
-   16   -0.3678
-   17   -0.3674
-   18   -0.3565
-   19    0.1914
-   20    0.2993
-   21    0.3514
-   22    0.3681
-   23    0.7414
-   24    0.8563
-   25    0.8614
-   26    0.9183
-   27    0.9577
-   28    0.9593
+    1 -104.0575
+    2  -25.8135
+    3  -11.2233
+    4  -10.4493
+    5   -7.9128
+    6   -7.9102
+    7   -7.9101
+    8   -1.2393
+    9   -1.0732
+   10   -0.9352
+   11   -0.6998
+   12   -0.5509
+   13   -0.4448
+   14   -0.4258
+   15   -0.4141
+   16   -0.3495
+   17   -0.3490
+   18   -0.3299
+   19    0.1247
+   20    0.2588
+   21    0.3916
+   22    0.4282
+   23    0.7326
+   24    0.8141
+   25    0.8441
+   26    0.8828
+   27    0.9311
+   28    1.0489
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.410161D+00
-              MO Center=  4.9D-02,  2.6D+00,  6.7D-01, r^2= 4.1D-01
+ Vector    8  Occ=2.000000D+00  E=-1.239271D+00
+              MO Center=  2.3D-01,  2.5D+00,  1.4D+00, r^2= 3.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.798994  2 F  s                 10     -0.250095  2 F  s          
-    11      0.237643  2 F  s          
+    15      0.826579  2 F  s                 10     -0.252977  2 F  s          
+    11      0.229678  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-9.628383D-01
-              MO Center=  1.7D-01, -6.8D-01,  1.3D-01, r^2= 2.4D+00
+ Vector    9  Occ=2.000000D+00  E=-1.073208D+00
+              MO Center=  1.2D-01, -3.6D-01,  1.9D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.446617  6 Cl s                 34      0.438522  6 Cl s          
-    26     -0.371153  6 Cl s                  6      0.338455  1 C  s          
+    30      0.456632  6 Cl s                  6      0.382068  1 C  s          
+    34      0.378961  6 Cl s                 26     -0.366941  6 Cl s          
 
- Vector   10  Occ=2.000000D+00  E=-9.206865D-01
-              MO Center=  5.1D-02,  1.1D-01,  8.3D-02, r^2= 2.8D+00
+ Vector   10  Occ=2.000000D+00  E=-9.352492D-01
+              MO Center= -2.4D-02,  7.4D-02, -1.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.492487  1 C  s                 34     -0.357803  6 Cl s          
-    30     -0.328547  6 Cl s                 26      0.280662  6 Cl s          
-     2      0.184038  1 C  s                  1     -0.169762  1 C  s          
-    15     -0.150128  2 F  s          
+     6      0.523444  1 C  s                 34     -0.386705  6 Cl s          
+    30     -0.351505  6 Cl s                 26      0.291821  6 Cl s          
+     2      0.177354  1 C  s                  1     -0.171233  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.358727D-01
-              MO Center= -1.8D-02,  1.3D+00,  2.3D-01, r^2= 1.5D+00
+ Vector   11  Occ=2.000000D+00  E=-6.997656D-01
+              MO Center= -2.7D-01,  4.7D-01, -6.8D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.316449  1 C  pz                 9      0.235612  1 C  pz         
-    19      0.223660  3 H  s                 17     -0.206540  2 F  py         
-    13     -0.183335  2 F  py                 3      0.180052  1 C  px         
-    20      0.153428  3 H  s          
+     3      0.308661  1 C  px                 7      0.276546  1 C  px         
+     5     -0.261658  1 C  pz                21      0.239096  4 H  s          
+     9     -0.236339  1 C  pz                23     -0.204710  5 H  s          
 
- Vector   12  Occ=2.000000D+00  E=-6.018355D-01
-              MO Center= -1.9D-01,  1.1D+00, -1.0D-01, r^2= 1.5D+00
+ Vector   12  Occ=2.000000D+00  E=-5.508662D-01
+              MO Center= -2.0D-01,  5.2D-01, -2.6D-01, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.321170  1 C  px                 7      0.266826  1 C  px         
-    21      0.209765  4 H  s                 23     -0.209664  5 H  s          
-     5     -0.188599  1 C  pz                16      0.158078  2 F  px         
-     9     -0.156999  1 C  pz                22      0.152006  4 H  s          
-    24     -0.152562  5 H  s          
+     4      0.305720  1 C  py                 8      0.266876  1 C  py         
+    19      0.230431  3 H  s                 20      0.187203  3 H  s          
+     5      0.169505  1 C  pz                33      0.153593  6 Cl pz         
 
- Vector   13  Occ=2.000000D+00  E=-5.008769D-01
-              MO Center=  3.9D-02,  2.4D+00,  6.1D-01, r^2= 1.1D+00
+ Vector   13  Occ=2.000000D+00  E=-4.448123D-01
+              MO Center=  2.1D-01, -6.5D-01,  3.5D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.499524  2 F  pz                14      0.424884  2 F  pz         
-    16      0.267963  2 F  px                12      0.228244  2 F  px         
-     8     -0.155371  1 C  py         
+    32      0.461651  6 Cl py                36      0.412914  6 Cl py         
+    33     -0.221224  6 Cl pz                28     -0.218151  6 Cl py         
+    37     -0.187986  6 Cl pz                 9      0.162199  1 C  pz         
 
- Vector   14  Occ=2.000000D+00  E=-4.958647D-01
-              MO Center=  1.1D-02,  2.5D+00,  5.7D-01, r^2= 1.0D+00
+ Vector   14  Occ=2.000000D+00  E=-4.258100D-01
+              MO Center=  3.8D-01, -9.1D-01,  5.9D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.511341  2 F  px                12      0.435021  2 F  px         
-    18     -0.283524  2 F  pz                14     -0.241096  2 F  pz         
+    31      0.389543  6 Cl px                33     -0.385311  6 Cl pz         
+    35      0.369135  6 Cl px                37     -0.362386  6 Cl pz         
+    32     -0.201391  6 Cl py                36     -0.192135  6 Cl py         
+    27     -0.181836  6 Cl px                29      0.179698  6 Cl pz         
 
- Vector   15  Occ=2.000000D+00  E=-4.677171D-01
-              MO Center=  6.9D-02,  1.9D+00,  5.2D-01, r^2= 2.3D+00
+ Vector   15  Occ=2.000000D+00  E=-4.140727D-01
+              MO Center=  2.8D-01, -6.3D-01,  4.9D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.482217  2 F  py                13      0.400513  2 F  py         
-     8     -0.181492  1 C  py                 5      0.154290  1 C  pz         
+    31      0.409418  6 Cl px                35      0.388016  6 Cl px         
+    33      0.301660  6 Cl pz                37      0.280347  6 Cl pz         
+    32      0.200574  6 Cl py                36      0.192113  6 Cl py         
+    27     -0.190863  6 Cl px         
 
- Vector   16  Occ=2.000000D+00  E=-3.677652D-01
-              MO Center=  3.2D-01, -1.6D+00,  1.9D-01, r^2= 1.3D+00
+ Vector   16  Occ=2.000000D+00  E=-3.495131D-01
+              MO Center=  2.3D-01,  2.5D+00,  1.4D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.514299  6 Cl pz                33      0.489784  6 Cl pz         
-    35      0.266163  6 Cl px                31      0.253292  6 Cl px         
-    29     -0.234129  6 Cl pz         
+    16      0.607058  2 F  px                12      0.481602  2 F  px         
+    18     -0.187478  2 F  pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.674104D-01
-              MO Center=  3.2D-01, -1.6D+00,  1.8D-01, r^2= 1.3D+00
+ Vector   17  Occ=2.000000D+00  E=-3.489629D-01
+              MO Center=  2.3D-01,  2.5D+00,  1.4D+00, r^2= 5.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.514664  6 Cl px                31      0.490515  6 Cl px         
-    37     -0.262319  6 Cl pz                33     -0.250041  6 Cl pz         
-    27     -0.234410  6 Cl px         
+    17      0.515048  2 F  py                13      0.408412  2 F  py         
+    18     -0.331740  2 F  pz                14     -0.263656  2 F  pz         
+    16     -0.194864  2 F  px                12     -0.154767  2 F  px         
 
- Vector   18  Occ=2.000000D+00  E=-3.565474D-01
-              MO Center=  3.0D-01, -1.2D+00,  2.4D-01, r^2= 2.7D+00
+ Vector   18  Occ=2.000000D+00  E=-3.298968D-01
+              MO Center=  1.7D-01,  2.3D+00,  1.2D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.562096  6 Cl py                32      0.527860  6 Cl py         
-    28     -0.252324  6 Cl py                17     -0.187128  2 F  py         
+    18      0.471034  2 F  pz                14      0.382640  2 F  pz         
+    17      0.338950  2 F  py                20     -0.319889  3 H  s          
+     6      0.285440  1 C  s                 13      0.276452  2 F  py         
+     8      0.215389  1 C  py                 9      0.169770  1 C  pz         
 
- Vector   19  Occ=0.000000D+00  E= 1.914259D-01
-              MO Center= -9.9D-02,  1.3D+00,  9.6D-02, r^2= 1.8D+00
+ Vector   19  Occ=0.000000D+00  E= 1.246679D-01
+              MO Center= -1.8D-01,  2.1D-01, -3.6D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.696502  1 C  py                 4      0.413999  1 C  py         
-    17      0.355644  2 F  py                15     -0.293028  2 F  s          
-    13      0.226874  2 F  py                20      0.220756  3 H  s          
-    18      0.199567  2 F  pz                 7     -0.160026  1 C  px         
-     6      0.156051  1 C  s                 36      0.153988  6 Cl py         
+     9     -0.563479  1 C  pz                 8      0.522585  1 C  py         
+    36      0.445493  6 Cl py                 7     -0.408356  1 C  px         
+    37     -0.373418  6 Cl pz                34      0.323816  6 Cl s          
+     6     -0.267117  1 C  s                  4      0.245099  1 C  py         
+     5     -0.229770  1 C  pz                32      0.214840  6 Cl py         
 
- Vector   20  Occ=0.000000D+00  E= 2.993023D-01
-              MO Center= -2.3D-01,  8.0D-01, -2.5D-01, r^2= 3.1D+00
+ Vector   20  Occ=0.000000D+00  E= 2.587500D-01
+              MO Center= -4.6D-01,  3.9D-01, -6.0D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.151972  1 C  s                 24     -1.204909  5 H  s          
-    22     -1.196734  4 H  s                 20     -0.780652  3 H  s          
-     8     -0.358925  1 C  py                 9     -0.220216  1 C  pz         
-     1     -0.161418  1 C  s          
+     6      1.805329  1 C  s                 24     -1.250424  5 H  s          
+    22     -1.103539  4 H  s                  8     -0.336773  1 C  py         
 
- Vector   21  Occ=0.000000D+00  E= 3.513502D-01
-              MO Center= -3.5D-01,  8.1D-01, -4.6D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.916155D-01
+              MO Center= -2.4D-01,  3.9D-01, -8.3D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.477132  4 H  s                 24     -1.468098  5 H  s          
-     7     -1.179145  1 C  px                 9      0.696822  1 C  pz         
-     3     -0.270578  1 C  px                 5      0.159991  1 C  pz         
-     8     -0.158936  1 C  py         
+    22      2.240020  4 H  s                 24     -1.975444  5 H  s          
+     7     -1.573437  1 C  px                 9      1.209124  1 C  pz         
+     3     -0.247228  1 C  px                 6     -0.241461  1 C  s          
+     5      0.179902  1 C  pz         
 
- Vector   22  Occ=0.000000D+00  E= 3.681186D-01
-              MO Center=  3.1D-01,  9.6D-01,  6.9D-01, r^2= 2.5D+00
+ Vector   22  Occ=0.000000D+00  E= 4.281726D-01
+              MO Center= -1.2D-01,  1.2D+00, -9.0D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.044200  3 H  s                  9     -1.316405  1 C  pz         
-     7     -0.748362  1 C  px                22     -0.709153  4 H  s          
-    24     -0.712622  5 H  s                  6     -0.488903  1 C  s          
-     5     -0.238466  1 C  pz                 8     -0.212030  1 C  py         
+    20      2.005804  3 H  s                  6     -1.477312  1 C  s          
+     8     -0.892741  1 C  py                 9     -0.746501  1 C  pz         
+    24      0.268857  5 H  s                 30     -0.255160  6 Cl s          
+    15     -0.245739  2 F  s                 18      0.229987  2 F  pz         
+     4     -0.209021  1 C  py                34      0.206665  6 Cl s          
 
- Vector   23  Occ=0.000000D+00  E= 7.414187D-01
-              MO Center=  3.3D-01, -1.7D+00,  1.8D-01, r^2= 2.3D+00
+ Vector   23  Occ=0.000000D+00  E= 7.325525D-01
+              MO Center=  5.5D-01, -1.2D+00,  7.9D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.749123  6 Cl s                 34     -1.601557  6 Cl s          
-    26     -0.419724  6 Cl s                  6     -0.270091  1 C  s          
-    32     -0.257813  6 Cl py                36      0.249731  6 Cl py         
-     4     -0.201767  1 C  py         
+    30      1.643913  6 Cl s                 34     -1.578441  6 Cl s          
+    32     -0.412618  6 Cl py                26     -0.378613  6 Cl s          
+    36      0.330292  6 Cl py                20      0.304686  3 H  s          
+    33      0.257240  6 Cl pz                 6     -0.244999  1 C  s          
+    31      0.213734  6 Cl px                37     -0.204699  6 Cl pz         
 
- Vector   24  Occ=0.000000D+00  E= 8.563381D-01
-              MO Center=  2.4D-01, -1.1D+00,  1.8D-01, r^2= 3.0D+00
+ Vector   24  Occ=0.000000D+00  E= 8.141070D-01
+              MO Center=  2.5D-01, -6.5D-01,  3.9D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.849363  6 Cl px                35     -0.771848  6 Cl px         
-    33     -0.708012  6 Cl pz                37      0.643812  6 Cl pz         
-     7     -0.476631  1 C  px                 9      0.421236  1 C  pz         
-    21      0.283234  4 H  s                 27     -0.247768  6 Cl px         
-    23     -0.227411  5 H  s                  3      0.208039  1 C  px         
+    33      0.780148  6 Cl pz                37     -0.731095  6 Cl pz         
+    32      0.631863  6 Cl py                36     -0.552521  6 Cl py         
+    31      0.454147  6 Cl px                35     -0.416641  6 Cl px         
+     9     -0.246067  1 C  pz                 5      0.234895  1 C  pz         
+    19      0.226802  3 H  s                 29     -0.225746  6 Cl pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.613562D-01
-              MO Center=  2.2D-01, -1.1D+00,  9.0D-02, r^2= 2.9D+00
+ Vector   25  Occ=0.000000D+00  E= 8.440789D-01
+              MO Center=  3.9D-01, -9.5D-01,  6.2D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.869673  6 Cl pz                37     -0.795943  6 Cl pz         
-    31      0.704069  6 Cl px                35     -0.644584  6 Cl px         
-     9     -0.583286  1 C  pz                 7     -0.450269  1 C  px         
-    20      0.274568  3 H  s                 19      0.258889  3 H  s          
-    29     -0.253278  6 Cl pz                27     -0.205040  6 Cl px         
+    31      1.025550  6 Cl px                35     -1.021745  6 Cl px         
+    37      0.685287  6 Cl pz                33     -0.674375  6 Cl pz         
+    24     -0.345891  5 H  s                 27     -0.291834  6 Cl px         
+    22      0.223968  4 H  s                 29      0.192260  6 Cl pz         
 
- Vector   26  Occ=0.000000D+00  E= 9.182909D-01
-              MO Center=  2.5D-01, -1.1D+00,  1.5D-01, r^2= 2.5D+00
+ Vector   26  Occ=0.000000D+00  E= 8.828063D-01
+              MO Center=  1.3D-01, -3.1D-01,  2.0D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.137599  6 Cl py                36     -1.062332  6 Cl py         
-    28     -0.328719  6 Cl py                 4     -0.265600  1 C  py         
-     6     -0.214452  1 C  s                 19      0.201677  3 H  s          
-    21      0.201111  4 H  s                 23      0.198783  5 H  s          
-    30      0.187616  6 Cl s                 31     -0.188402  6 Cl px         
+    36      1.209791  6 Cl py                34      1.027507  6 Cl s          
+    32     -0.910268  6 Cl py                 9     -0.767666  1 C  pz         
+    30     -0.722780  6 Cl s                  5      0.455040  1 C  pz         
+     8      0.451795  1 C  py                37     -0.449055  6 Cl pz         
+    35     -0.428650  6 Cl px                20     -0.371431  3 H  s          
 
- Vector   27  Occ=0.000000D+00  E= 9.576953D-01
-              MO Center=  4.1D-02,  6.2D-01, -8.4D-02, r^2= 3.1D+00
+ Vector   27  Occ=0.000000D+00  E= 9.310891D-01
+              MO Center= -2.2D-01, -8.5D-03, -4.2D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.293941  1 C  px                 3     -0.714077  1 C  px         
-    35     -0.528364  6 Cl px                31      0.507555  6 Cl px         
-    23      0.499033  5 H  s                  9      0.479216  1 C  pz         
-    19     -0.299057  3 H  s                  5     -0.226710  1 C  pz         
-    24      0.172941  5 H  s                 36     -0.168555  6 Cl py         
+     8      1.075656  1 C  py                34      0.808215  6 Cl s          
+    37     -0.774910  6 Cl pz                30     -0.575979  6 Cl s          
+     4     -0.571997  1 C  py                33      0.520500  6 Cl pz         
+    35     -0.516858  6 Cl px                19     -0.461295  3 H  s          
+    22     -0.426762  4 H  s                  7      0.369585  1 C  px         
 
- Vector   28  Occ=0.000000D+00  E= 9.592522D-01
-              MO Center= -1.7D-01,  5.8D-01,  7.1D-02, r^2= 3.2D+00
+ Vector   28  Occ=0.000000D+00  E= 1.048911D+00
+              MO Center= -3.5D-01,  5.1D-01, -5.9D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.331845  1 C  pz                 5     -0.703408  1 C  pz         
-    37     -0.540182  6 Cl pz                33      0.516881  6 Cl pz         
-    21      0.507042  4 H  s                  7     -0.303847  1 C  px         
-    19     -0.275007  3 H  s                 35      0.202028  6 Cl px         
-    31     -0.188949  6 Cl px                 4      0.176698  1 C  py         
+     8     -0.743265  1 C  py                 4      0.699079  1 C  py         
+     7      0.517502  1 C  px                 6     -0.513839  1 C  s          
+     3     -0.506494  1 C  px                 5     -0.467351  1 C  pz         
+    32     -0.388549  6 Cl py                36      0.360008  6 Cl py         
+    30     -0.331304  6 Cl s                 33      0.316744  6 Cl pz         
 
 
  center of mass
  --------------
- x =   0.28900598 y =   0.28045322 z =   0.53613524
+ x =   0.36508295 y =   0.62197671 z =   1.08008148
 
  moments of inertia (a.u.)
  ------------------
-         886.613983378757          65.398757867751           0.715252656443
-          65.398757867751          36.800110882141         -79.022939452127
-           0.715252656443         -79.022939452127         877.271978336159
+         656.555304504341          32.668301874630         -32.769525541125
+          32.668301874630         150.988466905990        -100.919059110434
+         -32.769525541125        -100.919059110434         553.915146772117
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.32   1.99  0.41  1.44  1.10  1.39
-    2 F    9     9.52   1.98  0.44  2.43  1.56  3.11
-    3 H    1     0.71   0.49  0.22
-    4 H    1     0.75   0.47  0.27
-    5 H    1     0.75   0.47  0.27
-    6 Cl  17    17.95   2.00  1.96  5.91  1.05  2.94  0.99  3.11
+    1 C    6     6.78   1.99  0.40  1.53  1.18  1.69
+    2 F    9     9.84   1.98  0.42  2.47  1.58  3.39
+    3 H    1     0.69   0.45  0.24
+    4 H    1     0.62   0.47  0.15
+    5 H    1     0.60   0.45  0.15
+    6 Cl  17    17.47   2.00  1.96  5.91  1.09  2.96  0.92  2.63
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -133281,19 +91476,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.735229      0.000000      9.339447
-     1   0 1 0      1.155670      0.000000     11.050678
-     1   0 0 1     -1.035984      0.000000     17.601489
+     1   1 0 0     -0.981850      0.000000     11.237354
+     1   0 1 0     -2.476284      0.000000     22.089594
+     1   0 0 1     -3.276118      0.000000     34.048143
 
-     2   2 0 0    -20.144832      0.000000     12.481152
-     2   1 1 0      1.618594      0.000000    -29.258365
-     2   1 0 1     -0.203502      0.000000      4.879033
-     2   0 2 0    -41.824117      0.000000    421.217542
-     2   0 1 1     -2.269985      0.000000     41.919346
-     2   0 0 2    -20.660974      0.000000     23.547014
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -19.471690      0.000000     19.111764
+     2   1 1 0     -1.362850      0.000000     -9.481134
+     2   1 0 1     -2.571712      0.000000     28.115848
+     2   0 2 0    -40.505753      0.000000    269.540938
+     2   0 1 1    -10.517282      0.000000     67.084752
+     2   0 0 2    -26.195691      0.000000    102.474557
 
                               NWChem Gradients Module
                               -----------------------
@@ -133310,42 +91502,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.211614   1.986387   0.003452   -0.009246  -0.048522  -0.028450
-   2 F       0.098465   5.086091   1.308000    0.023377   0.030691   0.048076
-   3 H       0.803755   1.887302   1.699457   -0.006315   0.040706  -0.001293
-   4 H       0.771590   1.724986  -1.781810    0.001595  -0.018282  -0.012572
-   5 H      -2.154289   1.317751  -0.059117   -0.008409  -0.019351  -0.007472
-   6 Cl      0.605993  -3.033677   0.350015   -0.001002   0.014758   0.001711
+   1 C      -0.626304   0.997185  -1.218683   -0.019008  -0.018432  -0.104987
+   2 F       0.431945   4.717960   2.663246    0.000795   0.001583   0.006728
+   3 H      -0.153405   2.572531  -0.064411   -0.023468  -0.027750  -0.023354
+   4 H       0.806847   0.965855  -2.472181   -0.008436   0.020167   0.077548
+   5 H      -2.224535   0.728776  -0.102837    0.066993   0.017963   0.048137
+   6 Cl      0.745810  -1.801313   1.178262   -0.016876   0.006470  -0.004072
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
- neb: finished bead                     4
- neb: final energy  -595.68329188608948     
- neb: running bead                     5
+ neb: finished bead                     3
+ neb: final energy  -595.57049400511755     
+ neb: running bead                     4
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.58435854    0.92956153   -1.17337098     2.000
+     2    1.10133211    6.08372071    3.36540647     1.720
+     3   -0.29050716    2.79062559    0.09374785     1.300
+     4    0.79529016    0.99184408   -2.67603508     1.300
+     5   -2.67606712    0.71197583   -0.71998877     1.300
+     6    1.00386253   -2.68307875    1.52152749     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     23,     0 )       0
+    2 (     31,     0 )       0
+    3 (     15,     0 )       0
+    4 (     12,     0 )       0
+    5 (     16,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      125
+ molecular surface =    118.344 angstrom**2
+ molecular volume  =     72.056 angstrom**3
+ G(cav/disp)       =      1.452 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -133354,31 +91572,852 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     290.3s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     290.3s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5604878625  5.49D-07  4.76D-07    290.3
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5604878625
+ (electrostatic) solvation energy =       595.5604878625 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.560487862537
+      One-electron energy =   -977.026313796523
+      Two-electron energy =    306.633021332235
+ Nuclear repulsion energy =     68.506414154846
+             COSMO energy =      6.326390446904
+
+        Time for solution =      0.0s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0492
+    2  -25.7703
+    3  -11.3227
+    4  -10.4369
+    5   -7.9001
+    6   -7.8986
+    7   -7.8986
+    8   -1.2079
+    9   -1.0120
+   10   -0.9511
+   11   -0.6767
+   12   -0.5603
+   13   -0.4196
+   14   -0.4146
+   15   -0.4133
+   16   -0.3182
+   17   -0.3181
+   18   -0.3117
+   19    0.0348
+   20    0.2380
+   21    0.2799
+   22    0.3438
+   23    0.7144
+   24    0.8013
+   25    0.8163
+   26    0.8727
+   27    0.9450
+   28    1.0070
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.207919D+00
+              MO Center=  5.8D-01,  3.2D+00,  1.8D+00, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.840235  2 F  s                 10     -0.254267  2 F  s          
+    11      0.226291  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.012035D+00
+              MO Center=  3.5D-01, -9.8D-01,  5.0D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.512250  6 Cl s                 34      0.468364  6 Cl s          
+    26     -0.414768  6 Cl s                  6      0.280834  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.511228D-01
+              MO Center= -1.4D-01,  2.0D-01, -3.4D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.563385  1 C  s                 34     -0.274882  6 Cl s          
+    30     -0.261065  6 Cl s                 26      0.219145  6 Cl s          
+     2      0.207433  1 C  s                  1     -0.189066  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.766523D-01
+              MO Center= -3.4D-01,  4.8D-01, -7.4D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.342536  1 C  px                 7      0.285963  1 C  px         
+     5     -0.236740  1 C  pz                21      0.237624  4 H  s          
+    23     -0.201808  5 H  s                  9     -0.194970  1 C  pz         
+
+ Vector   12  Occ=2.000000D+00  E=-5.602833D-01
+              MO Center= -3.4D-01,  7.1D-01, -4.2D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.290149  1 C  py                 8      0.256332  1 C  py         
+    19      0.244818  3 H  s                  5      0.230759  1 C  pz         
+    20      0.225772  3 H  s                  9      0.195595  1 C  pz         
+     3      0.165943  1 C  px         
+
+ Vector   13  Occ=2.000000D+00  E=-4.195549D-01
+              MO Center=  4.0D-01, -1.1D+00,  5.9D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.442110  6 Cl py                36      0.430882  6 Cl py         
+    33     -0.230815  6 Cl pz                37     -0.225116  6 Cl pz         
+    28     -0.210303  6 Cl py         
+
+ Vector   14  Occ=2.000000D+00  E=-4.145808D-01
+              MO Center=  5.3D-01, -1.4D+00,  8.0D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.471843  6 Cl px                35      0.451799  6 Cl px         
+    33     -0.333506  6 Cl pz                37     -0.318946  6 Cl pz         
+    27     -0.221203  6 Cl px                29      0.156289  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.133462D-01
+              MO Center=  5.2D-01, -1.4D+00,  7.9D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.383250  6 Cl pz                37      0.367452  6 Cl pz         
+    31      0.307982  6 Cl px                32      0.302181  6 Cl py         
+    35      0.295250  6 Cl px                36      0.287420  6 Cl py         
+    29     -0.179898  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.181996D-01
+              MO Center=  5.8D-01,  3.2D+00,  1.8D+00, r^2= 4.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.617464  2 F  px                12      0.482237  2 F  px         
+    18     -0.151340  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.181291D-01
+              MO Center=  5.8D-01,  3.2D+00,  1.8D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.464168  2 F  py                18     -0.453674  2 F  pz         
+    13      0.362541  2 F  py                14     -0.354319  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.117238D-01
+              MO Center=  5.6D-01,  3.2D+00,  1.7D+00, r^2= 6.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.432132  2 F  pz                17      0.427585  2 F  py         
+    14      0.335309  2 F  pz                13      0.331908  2 F  py         
+    20     -0.214427  3 H  s                 16      0.197254  2 F  px         
+     6      0.155059  1 C  s                 12      0.153161  2 F  px         
+
+ Vector   19  Occ=0.000000D+00  E= 3.478678D-02
+              MO Center= -1.2D-01,  9.0D-02, -3.1D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.484169  1 C  py                 9     -0.416426  1 C  pz         
+     6     -0.337929  1 C  s                 36      0.291319  6 Cl py         
+     4      0.281283  1 C  py                 7     -0.267374  1 C  px         
+     5     -0.240562  1 C  pz                37     -0.212010  6 Cl pz         
+    32      0.204786  6 Cl py                 3     -0.154253  1 C  px         
+
+ Vector   20  Occ=0.000000D+00  E= 2.379993D-01
+              MO Center= -6.9D-01,  4.3D-01, -7.8D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.561327  1 C  s                 24     -1.240583  5 H  s          
+    22     -0.996253  4 H  s                  9     -0.368949  1 C  pz         
+     7     -0.350953  1 C  px         
+
+ Vector   21  Occ=0.000000D+00  E= 2.799040D-01
+              MO Center= -1.6D-01,  1.3D+00, -3.7D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.602336  3 H  s                  6     -1.013517  1 C  s          
+     8     -0.797369  1 C  py                 9     -0.486119  1 C  pz         
+     4     -0.244662  1 C  py                 7     -0.221896  1 C  px         
+    22      0.152515  4 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 3.437555D-01
+              MO Center= -3.0D-01,  4.6D-01, -1.1D+00, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.845064  4 H  s                 24     -1.448368  5 H  s          
+     7     -1.322583  1 C  px                 9      0.888426  1 C  pz         
+     3     -0.280192  1 C  px                 6     -0.220160  1 C  s          
+     5      0.182368  1 C  pz                20     -0.151747  3 H  s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.143505D-01
+              MO Center=  5.8D-01, -1.6D+00,  8.7D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.758703  6 Cl s                 34     -1.643067  6 Cl s          
+    26     -0.413464  6 Cl s                 32     -0.234463  6 Cl py         
+    36      0.204549  6 Cl py                 4     -0.175510  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.012683D-01
+              MO Center=  2.6D-01, -8.7D-01,  3.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.828633  6 Cl pz                37     -0.760564  6 Cl pz         
+    32      0.524895  6 Cl py                36     -0.464176  6 Cl py         
+     9     -0.409150  1 C  pz                 5      0.344646  1 C  pz         
+    31      0.312633  6 Cl px                35     -0.289670  6 Cl px         
+    29     -0.241089  6 Cl pz                 4      0.231810  1 C  py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.163317D-01
+              MO Center=  4.7D-01, -1.2D+00,  6.7D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.045063  6 Cl px                35     -0.962527  6 Cl px         
+    33     -0.500171  6 Cl pz                37      0.466361  6 Cl pz         
+     7     -0.457521  1 C  px                27     -0.302984  6 Cl px         
+     9      0.267769  1 C  pz                22      0.199124  4 H  s          
+    24     -0.192728  5 H  s                 21      0.190377  4 H  s          
+
+ Vector   26  Occ=0.000000D+00  E= 8.726679D-01
+              MO Center=  1.9D-01, -7.7D-01,  2.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -1.056639  6 Cl py                32      1.012081  6 Cl py         
+     9      0.498928  1 C  pz                21      0.384862  4 H  s          
+    23      0.351505  5 H  s                 34     -0.349865  6 Cl s          
+    30      0.296720  6 Cl s                 28     -0.287172  6 Cl py         
+    35      0.286250  6 Cl px                31     -0.266508  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.449788D-01
+              MO Center= -1.4D-02, -3.8D-01, -1.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -0.711262  6 Cl pz                33      0.688863  6 Cl pz         
+     9      0.610267  1 C  pz                 5     -0.598179  1 C  pz         
+     8      0.464935  1 C  py                35     -0.425463  6 Cl px         
+    31      0.410307  6 Cl px                 3     -0.392039  1 C  px         
+     7      0.375485  1 C  px                19     -0.304481  3 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.006975D+00
+              MO Center= -2.7D-01,  5.1D-01, -6.3D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.137522  1 C  py                 4     -0.902195  1 C  py         
+     9     -0.467809  1 C  pz                 7      0.433805  1 C  px         
+     5      0.376138  1 C  pz                19     -0.365564  3 H  s          
+    34      0.358285  6 Cl s                  6      0.297966  1 C  s          
+    21     -0.286250  4 H  s                 32      0.263344  6 Cl py         
+
+
+ center of mass
+ --------------
+ x =   0.67874180 y =   0.54269808 z =   1.44562673
+
+ moments of inertia (a.u.)
+ ------------------
+        1130.520947918359           0.767052784961         -64.131139098999
+           0.767052784961         214.757846936694        -176.078349267333
+         -64.131139098999        -176.078349267333         992.838057026229
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.42   1.99  0.41  1.36  1.16  1.50
+    2 F    9     9.95   1.98  0.41  2.48  1.60  3.48
+    3 H    1     0.71   0.40  0.31
+    4 H    1     0.63   0.45  0.18
+    5 H    1     0.63   0.42  0.21
+    6 Cl  17    17.66   2.00  1.96  5.91  1.08  2.92  0.95  2.84
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -2.186316      0.000000     21.300217
+     1   0 1 0     -3.202599      0.000000     19.212962
+     1   0 0 1     -4.960556      0.000000     45.812124
+
+     2   2 0 0    -20.143282      0.000000     37.975037
+     2   1 1 0     -5.382953      0.000000      9.326884
+     2   1 0 1     -4.780946      0.000000     63.209043
+     2   0 2 0    -58.647346      0.000000    469.949180
+     2   0 1 1    -18.101675      0.000000    105.417778
+     2   0 0 2    -30.866880      0.000000    157.238559
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.584359   0.929562  -1.173371    0.020368  -0.075537  -0.087689
+   2 F       1.101332   6.083721   3.365406    0.004860   0.010013   0.010785
+   3 H      -0.290507   2.790626   0.093748   -0.017312   0.049721   0.014149
+   4 H       0.795290   0.991844  -2.676035    0.015848   0.023414   0.004969
+   5 H      -2.676067   0.711976  -0.719989   -0.036663   0.027260   0.033741
+   6 Cl      1.003863  -2.683079   1.521527    0.012900  -0.034871   0.024046
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     4
+ neb: final energy  -595.56048786253746     
+ neb: running bead                     5
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.18305079    1.70771574   -0.01688172     2.000
-     2    0.31324587    5.17702416    1.69734360     1.720
-     3    0.78339756    2.04261881    1.69905275     1.300
-     4    0.78310886    1.71054571   -1.80003750     1.300
-     5   -2.17202703    1.30238988   -0.05968442     1.300
-     6    0.58727020   -2.90730178    0.33895046     2.050
+     1   -0.51440688    0.88437415   -1.02671378     2.000
+     2    1.00642300    7.42919607    3.46553962     1.720
+     3   -0.02781680    3.00715238    0.41867529     1.300
+     4    0.75059544    0.99638408   -2.71010993     1.300
+     5   -2.72492584    0.39983065   -1.93399639     1.300
+     6    0.98416544   -3.04917999    1.49066302     2.050
  number of segments per atom =         32
- number of   points per atom =        640
+ number of   points per atom =         32
  atom (   nspa,  nppa )
  ----------------------
-    1 (     19,   154 )     154
-    2 (     24,   414 )     414
-    3 (      8,    93 )      93
-    4 (     12,   158 )     158
-    5 (     14,   144 )     144
-    6 (     28,   482 )     482
- number of -cosmo- surface points =      105
- molecular surface =     89.024 angstrom**2
- molecular volume  =     54.709 angstrom**3
- G(cav/disp)       =      1.305 kcal/mol
+    1 (     20,     0 )       0
+    2 (     32,     0 )       0
+    3 (     18,     0 )       0
+    4 (     15,     0 )       0
+    5 (     18,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      131
+ molecular surface =    128.119 angstrom**2
+ molecular volume  =     77.161 angstrom**3
+ G(cav/disp)       =      1.501 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     290.5s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     290.5s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5018621611  3.59D-07  2.80D-07    290.6
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5018621611
+ (electrostatic) solvation energy =       595.5018621611 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.501862161086
+      One-electron energy =   -963.818780555508
+      Two-electron energy =    300.142809654094
+ Nuclear repulsion energy =     62.204936457375
+             COSMO energy =      5.969172282952
+
+        Time for solution =      0.0s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0541
+    2  -25.7554
+    3  -11.3523
+    4  -10.4415
+    5   -7.9046
+    6   -7.9031
+    7   -7.9031
+    8   -1.1995
+    9   -1.0073
+   10   -0.9233
+   11   -0.5826
+   12   -0.5633
+   13   -0.4193
+   14   -0.4168
+   15   -0.4163
+   16   -0.3089
+   17   -0.3088
+   18   -0.3064
+   19    0.0112
+   20    0.1867
+   21    0.2524
+   22    0.2961
+   23    0.7111
+   24    0.7991
+   25    0.8149
+   26    0.8929
+   27    0.9473
+   28    1.0230
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.199522D+00
+              MO Center=  5.3D-01,  3.9D+00,  1.8D+00, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.842455  2 F  s                 10     -0.254354  2 F  s          
+    11      0.224990  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.007278D+00
+              MO Center=  4.6D-01, -1.4D+00,  6.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.555832  6 Cl s                 34      0.514920  6 Cl s          
+    26     -0.451115  6 Cl s                  6      0.165902  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.232908D-01
+              MO Center= -1.7D-01,  3.9D-01, -6.5D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.619977  1 C  s                  2      0.215642  1 C  s          
+     1     -0.201844  1 C  s                 34     -0.166476  6 Cl s          
+    21      0.164573  4 H  s                 30     -0.154602  6 Cl s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.825696D-01
+              MO Center= -4.4D-01,  4.1D-01, -7.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.366979  1 C  px                 7      0.307864  1 C  px         
+    21      0.224413  4 H  s                 23     -0.194992  5 H  s          
+    24     -0.189787  5 H  s                 22      0.180759  4 H  s          
+     5     -0.168431  1 C  pz         
+
+ Vector   12  Occ=2.000000D+00  E=-5.633350D-01
+              MO Center= -2.4D-01,  7.9D-01, -3.3D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.292710  1 C  pz                 9      0.271019  1 C  pz         
+    20      0.231961  3 H  s                  4      0.219424  1 C  py         
+    19      0.220321  3 H  s                  8      0.216608  1 C  py         
+
+ Vector   13  Occ=2.000000D+00  E=-4.192698D-01
+              MO Center=  4.1D-01, -1.3D+00,  6.1D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.417888  6 Cl pz                37      0.405048  6 Cl pz         
+    32     -0.296861  6 Cl py                36     -0.293286  6 Cl py         
+    29     -0.197720  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.168382D-01
+              MO Center=  5.1D-01, -1.6D+00,  7.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.565932  6 Cl px                35      0.539181  6 Cl px         
+    27     -0.265141  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-4.162623D-01
+              MO Center=  5.0D-01, -1.5D+00,  7.5D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.423137  6 Cl py                36      0.405918  6 Cl py         
+    33      0.376574  6 Cl pz                37      0.355689  6 Cl pz         
+    28     -0.199169  6 Cl py                29     -0.175560  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.088516D-01
+              MO Center=  5.3D-01,  3.9D+00,  1.8D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.606920  2 F  px                12      0.470657  2 F  px         
+    17     -0.200843  2 F  py                13     -0.155878  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.088027D-01
+              MO Center=  5.3D-01,  3.9D+00,  1.8D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.537330  2 F  pz                14      0.416689  2 F  pz         
+    17     -0.302270  2 F  py                13     -0.234526  2 F  py         
+    16     -0.209282  2 F  px                12     -0.162338  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.064075D-01
+              MO Center=  5.3D-01,  3.9D+00,  1.8D+00, r^2= 5.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.538432  2 F  py                13      0.415717  2 F  py         
+    18      0.344846  2 F  pz                14      0.266071  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 1.116038D-02
+              MO Center= -1.1D-01,  1.3D-02, -2.1D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.490451  1 C  s                  8     -0.467152  1 C  py         
+     9      0.332329  1 C  pz                 4     -0.291159  1 C  py         
+    36     -0.287685  6 Cl py                32     -0.216207  6 Cl py         
+     5      0.213441  1 C  pz                37      0.181193  6 Cl pz         
+    20     -0.177531  3 H  s                 24     -0.160635  5 H  s          
+
+ Vector   20  Occ=0.000000D+00  E= 1.866573D-01
+              MO Center= -4.1D-01,  1.0D+00, -2.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.086441  1 C  s                 20     -1.026773  3 H  s          
+    24     -0.704166  5 H  s                  8      0.536467  1 C  py         
+     7     -0.287557  1 C  px                 4      0.214092  1 C  py         
+    22     -0.197229  4 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 2.523979D-01
+              MO Center= -8.9D-01,  5.7D-01, -6.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.278485  5 H  s                 20     -0.776942  3 H  s          
+     7      0.737710  1 C  px                 9      0.567120  1 C  pz         
+     8      0.499575  1 C  py                 6     -0.386453  1 C  s          
+     3      0.245225  1 C  px                 5      0.185636  1 C  pz         
+     4      0.172773  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 2.961117D-01
+              MO Center=  3.4D-01,  5.2D-01, -1.4D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.875311  4 H  s                  6     -1.086204  1 C  s          
+     9      0.843347  1 C  pz                 7     -0.723427  1 C  px         
+     5      0.213826  1 C  pz                 3     -0.191977  1 C  px         
+
+ Vector   23  Occ=0.000000D+00  E= 7.111052D-01
+              MO Center=  5.8D-01, -1.8D+00,  8.7D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.760609  6 Cl s                 34     -1.640591  6 Cl s          
+    26     -0.414528  6 Cl s                 32     -0.233330  6 Cl py         
+    36      0.211114  6 Cl py                 4     -0.173829  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 7.991419D-01
+              MO Center=  3.2D-01, -1.1D+00,  4.6D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.819551  6 Cl px                35     -0.745806  6 Cl px         
+    33     -0.675986  6 Cl pz                37      0.620306  6 Cl pz         
+     7     -0.386132  1 C  px                 9      0.371022  1 C  pz         
+     3      0.307049  1 C  px                21      0.295855  4 H  s          
+     5     -0.259573  1 C  pz                27     -0.238400  6 Cl px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.149396D-01
+              MO Center=  4.5D-01, -1.4D+00,  6.7D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.716605  6 Cl pz                32      0.672207  6 Cl py         
+    37     -0.670437  6 Cl pz                31      0.649068  6 Cl px         
+    36     -0.624571  6 Cl py                35     -0.607156  6 Cl px         
+    29     -0.207222  6 Cl pz                28     -0.194506  6 Cl py         
+     9     -0.187868  1 C  pz                27     -0.187683  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.928838D-01
+              MO Center=  3.9D-01, -1.2D+00,  5.6D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.970068  6 Cl py                36     -0.974464  6 Cl py         
+    33     -0.525425  6 Cl pz                37      0.524520  6 Cl pz         
+    35      0.407266  6 Cl px                31     -0.404234  6 Cl px         
+    34     -0.363991  6 Cl s                 30      0.351394  6 Cl s          
+    28     -0.276438  6 Cl py                21      0.207679  4 H  s          
+
+ Vector   27  Occ=0.000000D+00  E= 9.473087D-01
+              MO Center= -1.6D-01, -6.8D-02, -6.9D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     -0.911441  1 C  pz                 7      0.862798  1 C  px         
+     5      0.577845  1 C  pz                 3     -0.528485  1 C  px         
+    35     -0.509015  6 Cl px                21     -0.477011  4 H  s          
+    31      0.454926  6 Cl px                37      0.455966  6 Cl pz         
+    33     -0.436897  6 Cl pz                 6      0.258444  1 C  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.023018D+00
+              MO Center= -3.0D-01,  6.6D-01, -6.1D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.722173  1 C  pz                 7      0.717641  1 C  px         
+     8     -0.662934  1 C  py                 4      0.641692  1 C  py         
+     3     -0.592581  1 C  px                34     -0.546839  6 Cl s          
+     5     -0.501863  1 C  pz                30      0.399304  6 Cl s          
+    23      0.346989  5 H  s                 36     -0.329216  6 Cl py         
+
+
+ center of mass
+ --------------
+ x =   0.65726029 y =   0.71845649 z =   1.46958043
+
+ moments of inertia (a.u.)
+ ------------------
+        1538.624581592885           1.354593003093         -60.513205897307
+           1.354593003093         215.412056423431        -244.221862264926
+         -60.513205897307        -244.221862264926        1392.287169968209
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.35   1.99  0.39  1.25  1.22  1.51
+    2 F    9     9.98   1.98  0.41  2.48  1.61  3.50
+    3 H    1     0.68   0.31  0.37
+    4 H    1     0.67   0.45  0.22
+    5 H    1     0.67   0.35  0.32
+    6 Cl  17    17.65   2.00  1.96  5.91  1.09  2.91  0.95  2.84
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -2.024849      0.000000     20.700031
+     1   0 1 0     -4.453361      0.000000     24.736317
+     1   0 0 1     -5.279262      0.000000     46.145414
+
+     2   2 0 0    -20.472951      0.000000     35.158947
+     2   1 1 0     -5.598126      0.000000     13.122119
+     2   1 0 1     -3.302606      0.000000     62.723239
+     2   0 2 0    -77.995480      0.000000    669.682382
+     2   0 1 1    -23.186219      0.000000    146.782907
+     2   0 0 2    -31.189673      0.000000    163.450154
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.514407   0.884374  -1.026714    0.033295  -0.068625   0.015319
+   2 F       1.006423   7.429196   3.465540    0.000653   0.006404   0.005064
+   3 H      -0.027817   3.007152   0.418675    0.022738   0.086902   0.035378
+   4 H       0.750595   0.996384  -2.710110    0.002550   0.020591  -0.028535
+   5 H      -2.724926   0.399831  -1.933996   -0.074043  -0.006442  -0.052747
+   6 Cl      0.984165  -3.049180   1.490663    0.014808  -0.038831   0.025522
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     5
+ neb: final energy  -595.50186216108625     
+ neb: running bead                     6
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.56990943    0.85905949   -1.20359472     2.000
+     2    1.57154885    8.56133782    4.10152139     1.720
+     3    0.22972742    3.41906037    0.61798025     1.300
+     4    0.75092029    0.99633551   -2.70934431     1.300
+     5   -3.09667959   -0.06094840   -2.34324549     1.300
+     6    1.51020568   -4.00689515    1.73816081     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     22,     0 )       0
+    4 (     12,     0 )       0
+    5 (     21,     0 )       0
+    6 (     30,     0 )       0
+ number of -cosmo- surface points =      143
+ molecular surface =    142.632 angstrom**2
+ molecular volume  =     85.695 angstrom**3
+ G(cav/disp)       =      1.573 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
  ...... end of -cosmo- initialization ......
 
 
@@ -133436,287 +92475,270 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.901D+04 #integrals = 1.758D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6455753026  3.95D-03  1.06D-03    285.5
-                 2     -595.6455781819  1.43D-04  1.07D-04    285.6
-                 3     -595.6455786013  2.04D-05  1.57D-05    285.7
-                 4     -595.6455785048  1.22D-06  8.40D-07    285.8
-                 5     -595.6455785637  1.20D-06  6.49D-07    285.8
-                 6     -595.6455784598  9.67D-07  4.76D-07    285.9
+                 1     -595.3535174418  4.68D-07  3.16D-07    291.1
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6455784598
- (electrostatic) solvation energy =       595.6455784598 (******** kcal/mol)
+                 sol phase energy =      -595.3535174418
+ (electrostatic) solvation energy =       595.3535174418 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.645578459839
-      One-electron energy =  -1001.292665988559
-      Two-electron energy =    318.640094725918
- Nuclear repulsion energy =     80.507240436833
-             COSMO energy =      6.499752365969
+         Total SCF energy =   -595.353517441814
+      One-electron energy =   -944.353619472952
+      Two-electron energy =    290.896148370642
+ Nuclear repulsion energy =     52.144408413029
+             COSMO energy =      5.959545247467
 
-        Time for solution =      0.5s
+        Time for solution =      0.1s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9992
-    2  -25.9208
-    3  -11.2553
-    4  -10.3884
-    5   -7.8515
-    6   -7.8506
-    7   -7.8506
-    8   -1.3284
-    9   -0.9867
-   10   -0.9246
-   11   -0.6330
-   12   -0.6158
-   13   -0.4325
-   14   -0.4307
-   15   -0.4221
-   16   -0.3825
-   17   -0.3822
-   18   -0.3515
-   19    0.1384
-   20    0.2949
-   21    0.3479
-   22    0.3804
-   23    0.7401
-   24    0.8380
-   25    0.8396
-   26    0.9233
-   27    0.9524
-   28    0.9617
+    1 -103.9969
+    2  -25.7461
+    3  -11.3929
+    4  -10.3855
+    5   -7.8486
+    6   -7.8482
+    7   -7.8481
+    8   -1.1936
+    9   -0.9598
+   10   -0.9300
+   11   -0.5762
+   12   -0.5123
+   13   -0.3798
+   14   -0.3789
+   15   -0.3767
+   16   -0.3025
+   17   -0.3025
+   18   -0.3020
+   19   -0.0288
+   20    0.0667
+   21    0.1590
+   22    0.3031
+   23    0.7108
+   24    0.8257
+   25    0.8314
+   26    0.8528
+   27    0.9015
+   28    0.9923
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.328384D+00
-              MO Center=  1.6D-01,  2.7D+00,  8.8D-01, r^2= 4.1D-01
+ Vector    8  Occ=2.000000D+00  E=-1.193571D+00
+              MO Center=  8.3D-01,  4.5D+00,  2.2D+00, r^2= 3.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.812620  2 F  s                 10     -0.251421  2 F  s          
-    11      0.233971  2 F  s          
+    15      0.843282  2 F  s                 10     -0.254358  2 F  s          
+    11      0.224357  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-9.866940D-01
-              MO Center=  1.7D-01, -7.1D-01,  1.1D-01, r^2= 2.1D+00
+ Vector    9  Occ=2.000000D+00  E=-9.598377D-01
+              MO Center=  7.5D-01, -2.0D+00,  8.3D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.458260  6 Cl s                 34      0.432167  6 Cl s          
-    26     -0.376612  6 Cl s                  6      0.336187  1 C  s          
+    30      0.547271  6 Cl s                 34      0.544677  6 Cl s          
+    26     -0.455146  6 Cl s          
 
- Vector   10  Occ=2.000000D+00  E=-9.245564D-01
-              MO Center=  3.2D-02,  1.0D-01,  4.4D-02, r^2= 2.6D+00
+ Vector   10  Occ=2.000000D+00  E=-9.300237D-01
+              MO Center= -6.8D-02,  3.7D-01, -8.4D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.505885  1 C  s                 34     -0.357663  6 Cl s          
-    30     -0.321010  6 Cl s                 26      0.274910  6 Cl s          
-     2      0.195185  1 C  s                  1     -0.175400  1 C  s          
+     6      0.604402  1 C  s                  2      0.230836  1 C  s          
+    21      0.210747  4 H  s                  1     -0.202862  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.330268D-01
-              MO Center=  2.1D-02,  1.1D+00,  2.3D-01, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-5.762105D-01
+              MO Center= -5.7D-01,  4.0D-01, -7.5D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.344639  1 C  pz                 9      0.261270  1 C  pz         
-    19      0.246151  3 H  s                  3      0.192757  1 C  px         
+     3      0.341197  1 C  px                 7      0.290660  1 C  px         
+     6     -0.286507  1 C  s                 21      0.220585  4 H  s          
+     5     -0.217509  1 C  pz                24     -0.192863  5 H  s          
+    22      0.167572  4 H  s                  9     -0.157892  1 C  pz         
+    23     -0.152774  5 H  s          
 
- Vector   12  Occ=2.000000D+00  E=-6.158281D-01
-              MO Center= -2.1D-01,  8.6D-01, -2.0D-01, r^2= 1.2D+00
+ Vector   12  Occ=2.000000D+00  E=-5.123077D-01
+              MO Center= -3.1D-01,  7.9D-01, -4.1D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.348900  1 C  px                 7      0.259588  1 C  px         
-    23     -0.230502  5 H  s                 21      0.229134  4 H  s          
-     5     -0.202684  1 C  pz                24     -0.165448  5 H  s          
-    22      0.163773  4 H  s                  9     -0.150903  1 C  pz         
+     9      0.286482  1 C  pz                 5      0.265985  1 C  pz         
+    20      0.256595  3 H  s                  8      0.245130  1 C  py         
+     4      0.207757  1 C  py                19      0.180218  3 H  s          
+     7      0.165767  1 C  px                24     -0.156938  5 H  s          
 
- Vector   13  Occ=2.000000D+00  E=-4.324616D-01
-              MO Center=  1.7D-01,  1.3D+00,  5.8D-01, r^2= 4.4D+00
+ Vector   13  Occ=2.000000D+00  E=-3.797727D-01
+              MO Center=  8.0D-01, -2.1D+00,  9.2D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.372198  2 F  pz                14      0.308182  2 F  pz         
-    32      0.286422  6 Cl py                36      0.254160  6 Cl py         
-     8     -0.224881  1 C  py                16      0.222419  2 F  px         
-    12      0.184162  2 F  px                17      0.163397  2 F  py         
+    35      0.501266  6 Cl px                31      0.488413  6 Cl px         
+    27     -0.232309  6 Cl px                37     -0.220615  6 Cl pz         
+    33     -0.213589  6 Cl pz                36      0.176257  6 Cl py         
+    32      0.169663  6 Cl py         
 
- Vector   14  Occ=2.000000D+00  E=-4.306501D-01
-              MO Center=  1.6D-01,  2.7D+00,  8.8D-01, r^2= 5.7D-01
+ Vector   14  Occ=2.000000D+00  E=-3.788609D-01
+              MO Center=  7.9D-01, -2.1D+00,  9.1D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.528208  2 F  px                12      0.435222  2 F  px         
-    18     -0.331689  2 F  pz                14     -0.273364  2 F  pz         
+    37      0.524491  6 Cl pz                33      0.509428  6 Cl pz         
+    29     -0.242536  6 Cl pz                35      0.180006  6 Cl px         
+    31      0.173788  6 Cl px         
 
- Vector   15  Occ=2.000000D+00  E=-4.221291D-01
-              MO Center=  1.7D-01,  2.0D+00,  7.3D-01, r^2= 3.0D+00
+ Vector   15  Occ=2.000000D+00  E=-3.767216D-01
+              MO Center=  7.6D-01, -2.0D+00,  8.7D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.402419  2 F  py                13      0.332617  2 F  py         
-    18     -0.300616  2 F  pz                14     -0.248626  2 F  pz         
-    16     -0.239878  2 F  px                12     -0.198353  2 F  px         
-    36      0.198073  6 Cl py                32      0.196580  6 Cl py         
+    36      0.519342  6 Cl py                32      0.498512  6 Cl py         
+    28     -0.238120  6 Cl py                35     -0.214021  6 Cl px         
+    31     -0.205352  6 Cl px         
 
- Vector   16  Occ=2.000000D+00  E=-3.824677D-01
-              MO Center=  3.1D-01, -1.5D+00,  1.9D-01, r^2= 1.5D+00
+ Vector   16  Occ=2.000000D+00  E=-3.025300D-01
+              MO Center=  8.3D-01,  4.5D+00,  2.2D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.533292  6 Cl pz                33      0.521541  6 Cl pz         
-    29     -0.247839  6 Cl pz                35      0.201585  6 Cl px         
-    31      0.196559  6 Cl px         
+    16      0.532626  2 F  px                12      0.411526  2 F  px         
+    17     -0.293326  2 F  py                18      0.235595  2 F  pz         
+    13     -0.226639  2 F  py                14      0.182027  2 F  pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.821735D-01
-              MO Center=  3.1D-01, -1.5D+00,  1.8D-01, r^2= 1.3D+00
+ Vector   17  Occ=2.000000D+00  E=-3.025277D-01
+              MO Center=  8.3D-01,  4.5D+00,  2.2D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.533641  6 Cl px                31      0.522622  6 Cl px         
-    27     -0.248255  6 Cl px                37     -0.200096  6 Cl pz         
-    33     -0.196118  6 Cl pz         
+    18      0.495243  2 F  pz                14      0.382643  2 F  pz         
+    16     -0.350598  2 F  px                12     -0.270888  2 F  px         
+    17     -0.238850  2 F  py                13     -0.184550  2 F  py         
 
- Vector   18  Occ=2.000000D+00  E=-3.515274D-01
-              MO Center=  2.5D-01,  3.3D-01,  4.9D-01, r^2= 5.4D+00
+ Vector   18  Occ=2.000000D+00  E=-3.020139D-01
+              MO Center=  8.3D-01,  4.5D+00,  2.2D+00, r^2= 4.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.457522  6 Cl py                32      0.411791  6 Cl py         
-    17     -0.383467  2 F  py                13     -0.305847  2 F  py         
-    28     -0.197273  6 Cl py                18     -0.168104  2 F  pz         
+    17      0.530904  2 F  py                13      0.409849  2 F  py         
+    18      0.352613  2 F  pz                14      0.272203  2 F  pz         
 
- Vector   19  Occ=0.000000D+00  E= 1.384307D-01
-              MO Center= -5.3D-02,  9.4D-01,  8.0D-02, r^2= 2.1D+00
+ Vector   19  Occ=0.000000D+00  E=-2.883225D-02
+              MO Center= -2.8D-01,  4.3D-01, -3.9D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.713856  1 C  py                 4      0.440817  1 C  py         
-    36      0.279624  6 Cl py                17      0.236391  2 F  py         
-    32      0.182390  6 Cl py                18      0.169190  2 F  pz         
-    15     -0.162005  2 F  s                 13      0.157835  2 F  py         
+     6      0.448355  1 C  s                  8     -0.372770  1 C  py         
+    20     -0.352635  3 H  s                  9      0.321666  1 C  pz         
+    24     -0.275488  5 H  s                  4     -0.246899  1 C  py         
+     5      0.229126  1 C  pz         
 
- Vector   20  Occ=0.000000D+00  E= 2.949487D-01
-              MO Center= -3.0D-01,  8.0D-01, -3.5D-01, r^2= 3.1D+00
+ Vector   20  Occ=0.000000D+00  E= 6.665205D-02
+              MO Center= -3.4D-01,  9.7D-01, -3.3D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.131061  1 C  s                 24     -1.266869  5 H  s          
-    22     -1.248852  4 H  s                 20     -0.583626  3 H  s          
-     9     -0.335580  1 C  pz                 7     -0.192022  1 C  px         
-     1     -0.160157  1 C  s          
+    20      0.684293  3 H  s                  6     -0.517978  1 C  s          
+     8     -0.495624  1 C  py                24      0.421906  5 H  s          
+     4     -0.278697  1 C  py                 7      0.265932  1 C  px         
+    19      0.181064  3 H  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.479429D-01
-              MO Center= -3.5D-01,  8.0D-01, -5.0D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 1.589659D-01
+              MO Center= -9.4D-01,  4.2D-01, -8.0D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.541429  4 H  s                 24     -1.513800  5 H  s          
-     7     -1.221334  1 C  px                 9      0.734142  1 C  pz         
-     3     -0.263044  1 C  px                 8     -0.166196  1 C  py         
-     5      0.157633  1 C  pz         
+    24      0.959110  5 H  s                  7      0.540194  1 C  px         
+    20     -0.534973  3 H  s                  9      0.431348  1 C  pz         
+     8      0.384022  1 C  py                 6     -0.300946  1 C  s          
+     3      0.259455  1 C  px                 5      0.198010  1 C  pz         
+     4      0.191187  1 C  py                23      0.165657  5 H  s          
 
- Vector   22  Occ=0.000000D+00  E= 3.804331D-01
-              MO Center=  3.6D-01,  1.0D+00,  8.0D-01, r^2= 2.3D+00
+ Vector   22  Occ=0.000000D+00  E= 3.031344D-01
+              MO Center=  4.2D-01,  5.3D-01, -1.5D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.137405  3 H  s                  9     -1.293055  1 C  pz         
-     7     -0.738017  1 C  px                24     -0.641208  5 H  s          
-    22     -0.623098  4 H  s                  6     -0.606585  1 C  s          
-     8     -0.245153  1 C  py                 5     -0.220974  1 C  pz         
+    22      2.042225  4 H  s                  6     -1.324243  1 C  s          
+     9      0.815246  1 C  pz                 7     -0.759273  1 C  px         
+     3     -0.197376  1 C  px                 5      0.193099  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.400513D-01
-              MO Center=  3.5D-01, -1.8D+00,  2.0D-01, r^2= 2.1D+00
+ Vector   23  Occ=0.000000D+00  E= 7.107665D-01
+              MO Center=  6.7D-01, -1.8D+00,  7.1D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.743228  6 Cl s                 34     -1.612101  6 Cl s          
-    26     -0.414148  6 Cl s                 32     -0.335864  6 Cl py         
-    36      0.302011  6 Cl py                 6     -0.211026  1 C  s          
-     4     -0.157983  1 C  py         
+    30      1.733224  6 Cl s                 34     -1.590846  6 Cl s          
+    26     -0.415687  6 Cl s                  4     -0.278583  1 C  py         
+     5      0.181372  1 C  pz         
 
- Vector   24  Occ=0.000000D+00  E= 8.380175D-01
-              MO Center=  1.6D-01, -9.8D-01,  1.4D-01, r^2= 2.8D+00
+ Vector   24  Occ=0.000000D+00  E= 8.257461D-01
+              MO Center=  3.3D-01, -1.1D+00,  3.7D-01, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.080395  6 Cl pz                37     -0.967360  6 Cl pz         
-     9     -0.711771  1 C  pz                29     -0.315765  6 Cl pz         
-     5      0.313184  1 C  pz                21     -0.282655  4 H  s          
-    19      0.231047  3 H  s                 22     -0.183009  4 H  s          
-    20      0.159654  3 H  s          
+    33      0.781931  6 Cl pz                37     -0.708037  6 Cl pz         
+     7      0.613606  1 C  px                 9     -0.550689  1 C  pz         
+    31     -0.463370  6 Cl px                35      0.424750  6 Cl px         
+     3     -0.397058  1 C  px                21     -0.398510  4 H  s          
+     6      0.282440  1 C  s                 32     -0.278166  6 Cl py         
 
- Vector   25  Occ=0.000000D+00  E= 8.395888D-01
-              MO Center=  2.7D-01, -9.6D-01,  1.2D-01, r^2= 2.9D+00
+ Vector   25  Occ=0.000000D+00  E= 8.313678D-01
+              MO Center=  5.9D-01, -1.6D+00,  5.7D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.064604  6 Cl px                35     -0.954718  6 Cl px         
-     7     -0.680167  1 C  px                27     -0.311022  6 Cl px         
-     3      0.306743  1 C  px                23     -0.302143  5 H  s          
-    24     -0.194886  5 H  s                 32      0.193981  6 Cl py         
-    36     -0.175057  6 Cl py                19      0.168342  3 H  s          
+    32      0.782529  6 Cl py                36     -0.691563  6 Cl py         
+    31     -0.609831  6 Cl px                35      0.547663  6 Cl px         
+     5      0.410971  1 C  pz                30     -0.402454  6 Cl s          
+     9     -0.395623  1 C  pz                34      0.393329  6 Cl s          
+     4     -0.364546  1 C  py                 8      0.249332  1 C  py         
 
- Vector   26  Occ=0.000000D+00  E= 9.233467D-01
-              MO Center=  1.7D-01, -9.2D-01,  7.4D-02, r^2= 3.0D+00
+ Vector   26  Occ=0.000000D+00  E= 8.527863D-01
+              MO Center=  7.6D-01, -2.0D+00,  8.6D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36     -1.175332  6 Cl py                32      1.121173  6 Cl py         
-    34     -0.481562  6 Cl s                 30      0.438201  6 Cl s          
-     8     -0.322847  1 C  py                28     -0.317616  6 Cl py         
-    21      0.315999  4 H  s                 23      0.304612  5 H  s          
-     9      0.285178  1 C  pz                 7      0.185103  1 C  px         
+    31      0.734994  6 Cl px                32      0.712377  6 Cl py         
+    35     -0.684371  6 Cl px                36     -0.662404  6 Cl py         
+    33      0.658482  6 Cl pz                37     -0.613073  6 Cl pz         
+    27     -0.213098  6 Cl px                28     -0.206599  6 Cl py         
+    29     -0.190911  6 Cl pz                 9     -0.154673  1 C  pz         
 
- Vector   27  Occ=0.000000D+00  E= 9.524028D-01
-              MO Center=  9.6D-02,  3.7D-01,  1.5D-01, r^2= 3.3D+00
+ Vector   27  Occ=0.000000D+00  E= 9.015312D-01
+              MO Center=  1.4D-01, -6.9D-01,  1.1D-01, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.229581  1 C  px                 3     -0.641928  1 C  px         
-    35     -0.611790  6 Cl px                31      0.556072  6 Cl px         
-     9     -0.548157  1 C  pz                23      0.441133  5 H  s          
-    21     -0.387367  4 H  s                  5      0.285166  1 C  pz         
-    37      0.283788  6 Cl pz                33     -0.258539  6 Cl pz         
+     9      0.822540  1 C  pz                 7     -0.715759  1 C  px         
+    31     -0.591241  6 Cl px                33      0.572774  6 Cl pz         
+    35      0.573285  6 Cl px                37     -0.549504  6 Cl pz         
+     5     -0.479170  1 C  pz                21      0.458863  4 H  s          
+     3      0.394098  1 C  px                 6     -0.310258  1 C  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.616925D-01
-              MO Center= -1.0D-01,  2.5D-01, -8.3D-02, r^2= 3.1D+00
+ Vector   28  Occ=0.000000D+00  E= 9.923040D-01
+              MO Center= -4.0D-01,  5.4D-01, -5.1D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.283176  1 C  pz                 5     -0.662926  1 C  pz         
-    37     -0.597759  6 Cl pz                 7      0.583959  1 C  px         
-    33      0.542752  6 Cl pz                19     -0.418578  3 H  s          
-     3     -0.331689  1 C  px                35     -0.286672  6 Cl px         
-    31      0.267241  6 Cl px                21      0.255111  4 H  s          
+    24      0.891861  5 H  s                  7      0.844120  1 C  px         
+    20     -0.842875  3 H  s                  8      0.819696  1 C  py         
+     9      0.642371  1 C  pz                 4     -0.581153  1 C  py         
+     3     -0.557324  1 C  px                 5     -0.472040  1 C  pz         
+    19      0.432923  3 H  s                 23     -0.412399  5 H  s          
 
 
  center of mass
  --------------
- x =   0.34324129 y =   0.32291122 z =   0.63392599
+ x =   1.06819527 y =   0.53967312 z =   1.73634038
 
  moments of inertia (a.u.)
  ------------------
-         878.631500549528          40.181577581002          -2.138787007217
-          40.181577581002          49.398132338663        -118.330846289068
-          -2.138787007217        -118.330846289068         853.612615572893
+        2203.446471904665          -0.099652774020         -99.927722313218
+          -0.099652774020         310.087908125836        -346.071613225970
+         -99.927722313218        -346.071613225970        2017.634651199607
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.36   1.99  0.43  1.41  1.13  1.41
-    2 F    9     9.67   1.98  0.43  2.45  1.57  3.24
-    3 H    1     0.66   0.46  0.20
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.72   0.48  0.24
-    6 Cl  17    17.86   2.00  1.96  5.91  1.06  2.94  0.98  3.02
+    1 C    6     6.22   1.99  0.42  1.14  1.27  1.41
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.51
+    3 H    1     0.60   0.20  0.39
+    4 H    1     0.65   0.48  0.17
+    5 H    1     0.62   0.25  0.37
+    6 Cl  17    17.92   2.00  1.96  5.91  1.05  2.92  0.99  3.09
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -133725,19 +92747,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.844622      0.000000     11.098981
-     1   0 1 0     -0.035797      0.000000     12.470936
-     1   0 0 1     -1.493069      0.000000     20.776291
+     1   1 0 0     -3.540198      0.000000     34.281948
+     1   0 1 0     -3.527958      0.000000     18.443627
+     1   0 0 1     -6.966762      0.000000     54.806248
 
-     2   2 0 0    -19.841187      0.000000     12.891892
-     2   1 1 0      0.466443      0.000000    -16.194879
-     2   1 0 1     -0.514992      0.000000      8.238702
-     2   0 2 0    -44.910647      0.000000    411.197311
-     2   0 1 1     -5.052381      0.000000     62.473131
-     2   0 0 2    -21.479240      0.000000     34.014051
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -22.373935      0.000000     73.155013
+     2   1 1 0     -7.285571      0.000000     17.004878
+     2   1 0 1     -6.492678      0.000000    112.115722
+     2   0 2 0   -103.628017      0.000000    949.721368
+     2   0 1 1    -28.737705      0.000000    190.984470
+     2   0 0 2    -36.591396      0.000000    224.667837
 
                               NWChem Gradients Module
                               -----------------------
@@ -133754,42 +92773,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.183051   1.707716  -0.016882   -0.009561  -0.014297  -0.021236
-   2 F       0.313246   5.177024   1.697344    0.012831   0.010726   0.024540
-   3 H       0.783398   2.042619   1.699053   -0.001176   0.019868   0.002463
-   4 H       0.783109   1.710546  -1.800038    0.000365  -0.010457  -0.005010
-   5 H      -2.172027   1.302390  -0.059684   -0.003079  -0.011490  -0.003684
-   6 Cl      0.587270  -2.907302   0.338950    0.000619   0.005650   0.002928
+   1 C      -0.569909   0.859059  -1.203595    0.075225  -0.085746  -0.015340
+   2 F       1.571549   8.561338   4.101521    0.000333   0.001217   0.000805
+   3 H       0.229727   3.419060   0.617980    0.028496   0.084241   0.040057
+   4 H       0.750920   0.996336  -2.709344   -0.018717   0.017702   0.006071
+   5 H      -3.096680  -0.060948  -2.343245   -0.084098  -0.022173  -0.053337
+   6 Cl      1.510206  -4.006895   1.738161   -0.001240   0.004759   0.021744
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
- neb: finished bead                     5
- neb: final energy  -595.64557845983893     
- neb: running bead                     6
+ neb: finished bead                     6
+ neb: final energy  -595.35351744181412     
+ neb: running bead                     7
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.53499525    0.76594559   -1.22201420     2.000
+     2    1.92225489    9.82432527    4.90523246     1.720
+     3    0.37360325    3.80064879    0.94475401     1.300
+     4    0.74732599    0.99646612   -2.71622196     1.300
+     5   -3.40840437   -0.07911339   -2.84669598     1.300
+     6    1.99348799   -4.95748300    2.43588077     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     27,     0 )       0
+    2 (     32,     0 )       0
+    3 (     24,     0 )       0
+    4 (     14,     0 )       0
+    5 (     23,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      152
+ molecular surface =    153.652 angstrom**2
+ molecular volume  =     92.038 angstrom**3
+ G(cav/disp)       =      1.628 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -133798,31 +92843,1267 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     291.3s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     291.3s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.2370229693  8.74D-07  5.04D-07    291.3
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.2370229693
+ (electrostatic) solvation energy =       595.2370229693 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.237022969309
+      One-electron energy =   -929.741954331785
+      Two-electron energy =    283.844676783479
+ Nuclear repulsion energy =     44.603351531934
+             COSMO energy =      6.056903047062
+
+        Time for solution =      0.0s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9803
+    2  -25.7448
+    3  -11.3800
+    4  -10.3696
+    5   -7.8326
+    6   -7.8325
+    7   -7.8325
+    8   -1.1928
+    9   -0.9475
+   10   -0.9163
+   11   -0.5383
+   12   -0.4465
+   13   -0.3696
+   14   -0.3694
+   15   -0.3685
+   16   -0.3017
+   17   -0.3017
+   18   -0.3017
+   19   -0.0642
+   20    0.0394
+   21    0.0931
+   22    0.3112
+   23    0.7231
+   24    0.8306
+   25    0.8555
+   26    0.8649
+   27    0.8849
+   28    0.9874
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.192822D+00
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843395  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224248  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.474906D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 8.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.563715  6 Cl s                 30      0.554825  6 Cl s          
+    26     -0.464959  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.162996D-01
+              MO Center= -3.9D-02,  4.5D-01, -9.7D-01, r^2= 8.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.598716  1 C  s                  2      0.238542  1 C  s          
+    21      0.233856  4 H  s                  1     -0.204809  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.382541D-01
+              MO Center= -5.3D-01,  4.1D-01, -6.6D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.405098  1 C  s                  3     -0.305759  1 C  px         
+     5      0.261944  1 C  pz                 7     -0.262367  1 C  px         
+    21     -0.217623  4 H  s                  9      0.202510  1 C  pz         
+    24      0.181453  5 H  s                 22     -0.179903  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-4.465094D-01
+              MO Center= -4.5D-01,  6.9D-01, -5.3D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.293676  1 C  pz                20      0.268676  3 H  s          
+    24     -0.247103  5 H  s                  5      0.242474  1 C  pz         
+     8      0.224111  1 C  py                 7      0.213066  1 C  px         
+     4      0.172266  1 C  py                 3      0.160860  1 C  px         
+    19      0.151757  3 H  s                 23     -0.151833  5 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-3.696037D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.433354  6 Cl pz                33      0.411699  6 Cl pz         
+    35     -0.386805  6 Cl px                31     -0.368265  6 Cl px         
+    29     -0.196913  6 Cl pz                27      0.176053  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-3.694447D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.351297  6 Cl py                32      0.334435  6 Cl py         
+    35      0.332426  6 Cl px                37      0.322749  6 Cl pz         
+    31      0.316419  6 Cl px                33      0.307205  6 Cl pz         
+    28     -0.159884  6 Cl py                27     -0.151277  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.684936D-01
+              MO Center=  1.0D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.461294  6 Cl py                32      0.437199  6 Cl py         
+    35     -0.279026  6 Cl px                31     -0.265070  6 Cl px         
+    37     -0.215128  6 Cl pz                28     -0.209231  6 Cl py         
+    33     -0.203109  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.017104D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.408987  2 F  pz                16      0.379594  2 F  px         
+    17     -0.337777  2 F  py                14      0.315801  2 F  pz         
+    12      0.293105  2 F  px                13     -0.260819  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.017100D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.516837  2 F  px                12      0.399080  2 F  px         
+    18     -0.378630  2 F  pz                14     -0.292362  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.016742D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.544398  2 F  py                13      0.420331  2 F  py         
+    18      0.338846  2 F  pz                14      0.261622  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-6.415625D-02
+              MO Center= -3.6D-01,  9.3D-01, -2.6D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.529855  3 H  s                  6     -0.427944  1 C  s          
+    24      0.373833  5 H  s                  9     -0.223033  1 C  pz         
+     8      0.220481  1 C  py                19      0.209715  3 H  s          
+     5     -0.183760  1 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 3.939310D-02
+              MO Center= -2.2D-01,  7.2D-01, -4.3D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.611009  1 C  py                20     -0.451144  3 H  s          
+     4      0.365767  1 C  py                 7     -0.247743  1 C  px         
+    24     -0.172667  5 H  s                  6      0.168567  1 C  s          
+
+ Vector   21  Occ=0.000000D+00  E= 9.312878D-02
+              MO Center= -9.7D-01,  3.7D-01, -9.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.773581  5 H  s                  7      0.471813  1 C  px         
+     9      0.379786  1 C  pz                20     -0.367003  3 H  s          
+     3      0.278119  1 C  px                 8      0.218129  1 C  py         
+     5      0.213959  1 C  pz                 6     -0.209856  1 C  s          
+    23      0.193746  5 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 3.112211D-01
+              MO Center=  4.3D-01,  5.3D-01, -1.5D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      2.088679  4 H  s                  6     -1.385350  1 C  s          
+     9      0.835897  1 C  pz                 7     -0.726549  1 C  px         
+     5      0.197749  1 C  pz                 3     -0.190441  1 C  px         
+
+ Vector   23  Occ=0.000000D+00  E= 7.230594D-01
+              MO Center=  9.6D-01, -2.4D+00,  1.2D+00, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.805882  6 Cl s                 34     -1.663321  6 Cl s          
+    26     -0.431772  6 Cl s                  4     -0.185964  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.306052D-01
+              MO Center=  7.6D-01, -2.0D+00,  8.8D-01, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.819886  6 Cl py                36     -0.742282  6 Cl py         
+    33     -0.490572  6 Cl pz                37      0.443918  6 Cl pz         
+     4     -0.426660  1 C  py                31     -0.389659  6 Cl px         
+    35      0.352942  6 Cl px                30     -0.341553  6 Cl s          
+     5      0.334396  1 C  pz                 8      0.327415  1 C  py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.554505D-01
+              MO Center=  5.8D-01, -1.6D+00,  6.3D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.713157  6 Cl px                33     -0.709666  6 Cl pz         
+    35     -0.659038  6 Cl px                37      0.656057  6 Cl pz         
+     7     -0.588438  1 C  px                 9      0.568035  1 C  pz         
+    21      0.368011  4 H  s                  3      0.362214  1 C  px         
+     5     -0.297995  1 C  pz                 6     -0.290671  1 C  s          
+
+ Vector   26  Occ=0.000000D+00  E= 8.648923D-01
+              MO Center=  1.0D+00, -2.6D+00,  1.3D+00, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.753255  6 Cl py                33      0.710659  6 Cl pz         
+    36     -0.700016  6 Cl py                31      0.686533  6 Cl px         
+    37     -0.660393  6 Cl pz                35     -0.637977  6 Cl px         
+    28     -0.218570  6 Cl py                29     -0.206213  6 Cl pz         
+    27     -0.199212  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 8.849257D-01
+              MO Center=  1.7D-01, -7.2D-01,  1.1D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     -0.803348  1 C  pz                 7      0.796713  1 C  px         
+    31      0.607693  6 Cl px                35     -0.571370  6 Cl px         
+    21     -0.504391  4 H  s                  3     -0.469098  1 C  px         
+     5      0.424851  1 C  pz                33     -0.424897  6 Cl pz         
+    37      0.398834  6 Cl pz                 6      0.392580  1 C  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.873949D-01
+              MO Center=  6.9D-02, -4.1D-01, -1.4D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.823848  1 C  py                 8     -0.787727  1 C  py         
+    32      0.511685  6 Cl py                36     -0.511164  6 Cl py         
+    33     -0.352476  6 Cl pz                37      0.351834  6 Cl pz         
+     3     -0.331182  1 C  px                 7      0.297898  1 C  px         
+    30      0.290139  6 Cl s                 34     -0.282340  6 Cl s          
+
+
+ center of mass
+ --------------
+ x =   1.41329769 y =   0.39476682 z =   2.30542651
+
+ moments of inertia (a.u.)
+ ------------------
+        3037.297235687613          27.759501744690        -140.087665508333
+          27.759501744690         419.561276914744        -420.363255485408
+        -140.087665508333        -420.363255485408        2792.155614197671
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.19   1.99  0.43  1.08  1.33  1.35
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.52   0.14  0.37
+    4 H    1     0.67   0.50  0.17
+    5 H    1     0.63   0.20  0.44
+    6 Cl  17    17.99   2.00  1.96  5.91  1.04  2.93  1.00  3.15
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -4.471066      0.000000     45.692143
+     1   0 1 0     -3.086577      0.000000     13.455392
+     1   0 0 1     -8.632944      0.000000     73.606816
+
+     2   2 0 0    -24.857242      0.000000    114.846094
+     2   1 1 0     -8.151809      0.000000      1.933715
+     2   1 0 1    -10.806910      0.000000    179.360629
+     2   0 2 0   -134.253353      0.000000   1305.423314
+     2   0 1 1    -35.266808      0.000000    223.919444
+     2   0 0 2    -45.924660      0.000000    342.755518
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.534995   0.765946  -1.222014    0.082675  -0.066540   0.000739
+   2 F       1.922255   9.824325   4.905232    0.000046   0.000143   0.000123
+   3 H       0.373603   3.800649   0.944754    0.018568   0.067109   0.031776
+   4 H       0.747326   0.996466  -2.716222   -0.027602   0.013787   0.018003
+   5 H      -3.408404  -0.079113  -2.846696   -0.074724  -0.011870  -0.052692
+   6 Cl      1.993488  -4.957483   2.435881    0.001038  -0.002629   0.002052
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     7
+ neb: final energy  -595.23702296930901     
+ neb: running bead                     8
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.15264391    1.47353345   -0.02293397     2.000
-     2    0.57176627    5.18263566    2.13954041     1.720
-     3    0.75413071    2.19042448    1.68269768     1.300
-     4    0.78338757    1.70665867   -1.80211432     1.300
-     5   -2.17262091    1.30161616   -0.06019673     1.300
-     6    0.56914083   -2.74448154    0.32500923     2.050
+     1   -0.53182335    0.75140840   -1.22211409     2.000
+     2    2.32721773   11.06486348    5.72162273     1.720
+     3    0.50358995    4.20993804    1.21629561     1.300
+     4    0.69843444    1.03683404   -2.82500712     1.300
+     5   -3.73168317   -0.19197943   -3.38338431     1.300
+     6    2.38760702   -5.87947393    3.11490830     2.050
  number of segments per atom =         32
- number of   points per atom =        640
+ number of   points per atom =         32
  atom (   nspa,  nppa )
  ----------------------
-    1 (     20,   162 )     162
-    2 (     26,   437 )     437
-    3 (      6,    61 )      61
-    4 (     11,   161 )     161
-    5 (     16,   152 )     152
-    6 (     28,   476 )     476
- number of -cosmo- surface points =      107
- molecular surface =     89.796 angstrom**2
- molecular volume  =     55.254 angstrom**3
- G(cav/disp)       =      1.309 kcal/mol
+    1 (     27,     0 )       0
+    2 (     32,     0 )       0
+    3 (     27,     0 )       0
+    4 (     14,     0 )       0
+    5 (     24,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      156
+ molecular surface =    162.808 angstrom**2
+ molecular volume  =     97.388 angstrom**3
+ G(cav/disp)       =      1.674 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     291.5s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     291.5s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.1520833332  7.04D-07  3.21D-07    291.6
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.1520833332
+ (electrostatic) solvation energy =       595.1520833332 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.152083333173
+      One-electron energy =   -918.798831574853
+      Two-electron energy =    278.520871162356
+ Nuclear repulsion energy =     38.995656703617
+             COSMO energy =      6.130220375707
+
+        Time for solution =      0.0s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9780
+    2  -25.7450
+    3  -11.3609
+    4  -10.3676
+    5   -7.8305
+    6   -7.8305
+    7   -7.8305
+    8   -1.1931
+    9   -0.9463
+   10   -0.8904
+   11   -0.5068
+   12   -0.3876
+   13   -0.3685
+   14   -0.3684
+   15   -0.3684
+   16   -0.3020
+   17   -0.3020
+   18   -0.3020
+   19   -0.0936
+   20    0.0384
+   21    0.0485
+   22    0.3065
+   23    0.7294
+   24    0.8578
+   25    0.8664
+   26    0.8666
+   27    0.9020
+   28    0.9530
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.193120D+00
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.463385D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 8.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.565216  6 Cl s                 30      0.554663  6 Cl s          
+    26     -0.465346  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.904390D-01
+              MO Center= -3.5D-02,  4.6D-01, -9.9D-01, r^2= 8.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.597440  1 C  s                  2      0.241135  1 C  s          
+    21      0.232085  4 H  s                  1     -0.204765  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.068113D-01
+              MO Center= -4.2D-01,  4.4D-01, -5.7D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.472820  1 C  s                  5      0.313336  1 C  pz         
+     3     -0.260822  1 C  px                 9      0.260927  1 C  pz         
+     7     -0.223797  1 C  px                21     -0.217663  4 H  s          
+    22     -0.199911  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-3.875667D-01
+              MO Center= -6.7D-01,  5.7D-01, -7.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.351267  5 H  s                  9     -0.264042  1 C  pz         
+    20     -0.264045  3 H  s                  7     -0.256078  1 C  px         
+     8     -0.210891  1 C  py                 5     -0.194248  1 C  pz         
+     3     -0.188235  1 C  px                23      0.168510  5 H  s          
+     4     -0.151231  1 C  py         
+
+ Vector   13  Occ=2.000000D+00  E=-3.684601D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.463879  6 Cl px                31      0.439922  6 Cl px         
+    37     -0.350180  6 Cl pz                33     -0.332096  6 Cl pz         
+    27     -0.210493  6 Cl px                29      0.158901  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-3.684473D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.406700  6 Cl pz                33      0.385648  6 Cl pz         
+    35      0.328942  6 Cl px                31      0.311929  6 Cl px         
+    36      0.256351  6 Cl py                32      0.243245  6 Cl py         
+    29     -0.184529  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-3.684014D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.521254  6 Cl py                32      0.493977  6 Cl py         
+    28     -0.236395  6 Cl py                37     -0.226643  6 Cl pz         
+    33     -0.214651  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.020110D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.489319  2 F  py                18      0.389633  2 F  pz         
+    13      0.377808  2 F  py                14      0.300839  2 F  pz         
+    16      0.185006  2 F  px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.020041D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.521911  2 F  pz                14      0.402979  2 F  pz         
+    17     -0.347906  2 F  py                13     -0.268626  2 F  py         
+    16     -0.179002  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.020039D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.599335  2 F  px                12      0.462760  2 F  px         
+    17     -0.254953  2 F  py                13     -0.196855  2 F  py         
+
+ Vector   19  Occ=0.000000D+00  E=-9.361361D-02
+              MO Center= -3.9D-01,  1.3D+00, -1.7D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.589266  3 H  s                 24      0.407636  5 H  s          
+     6     -0.309122  1 C  s                 19      0.249582  3 H  s          
+    23      0.154446  5 H  s          
+
+ Vector   20  Occ=0.000000D+00  E= 3.839039D-02
+              MO Center= -2.3D-01,  6.5D-01, -4.8D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.659538  1 C  py                 4      0.404593  1 C  py         
+    20     -0.371573  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 4.852466D-02
+              MO Center= -9.0D-01,  3.2D-01, -1.0D+00, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.611217  5 H  s                  7      0.494436  1 C  px         
+     9      0.349667  1 C  pz                 3      0.317167  1 C  px         
+     5      0.219620  1 C  pz                20     -0.218342  3 H  s          
+    23      0.187667  5 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 3.065194D-01
+              MO Center=  3.8D-01,  5.5D-01, -1.5D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.987604  4 H  s                  6     -1.297409  1 C  s          
+     9      0.846000  1 C  pz                 7     -0.647616  1 C  px         
+     5      0.218517  1 C  pz                 3     -0.179141  1 C  px         
+     8     -0.159235  1 C  py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.293501D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.857335  6 Cl s                 34     -1.712834  6 Cl s          
+    26     -0.443438  6 Cl s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.577678D-01
+              MO Center=  1.1D+00, -2.7D+00,  1.4D+00, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.923046  6 Cl py                36     -0.853460  6 Cl py         
+    33     -0.564283  6 Cl pz                37      0.521723  6 Cl pz         
+    31     -0.447698  6 Cl px                35      0.413965  6 Cl px         
+     4     -0.275149  1 C  py                28     -0.268273  6 Cl py         
+     9     -0.255640  1 C  pz                 8      0.226597  1 C  py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.663610D-01
+              MO Center=  1.2D+00, -3.1D+00,  1.6D+00, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.928382  6 Cl px                35     -0.862413  6 Cl px         
+    33     -0.825805  6 Cl pz                37      0.767119  6 Cl pz         
+    27     -0.269428  6 Cl px                29      0.239660  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.666409D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.766798  6 Cl py                33      0.718931  6 Cl pz         
+    36     -0.712410  6 Cl py                31      0.673338  6 Cl px         
+    37     -0.667935  6 Cl pz                35     -0.625576  6 Cl px         
+    28     -0.222525  6 Cl py                29     -0.208634  6 Cl pz         
+    27     -0.195403  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.020311D-01
+              MO Center= -3.0D-01,  2.5D-01, -4.6D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.999657  1 C  pz                 7     -0.901375  1 C  px         
+    21      0.596835  4 H  s                  3      0.580639  1 C  px         
+     5     -0.566770  1 C  pz                 6     -0.424040  1 C  s          
+    22      0.280151  4 H  s                 32      0.170377  6 Cl py         
+    31     -0.166482  6 Cl px                36     -0.161148  6 Cl py         
+
+ Vector   28  Occ=0.000000D+00  E= 9.529945D-01
+              MO Center= -1.2D-01,  5.3D-02, -4.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.919082  1 C  py                 8     -0.797767  1 C  py         
+     3     -0.437715  1 C  px                 7      0.402381  1 C  px         
+    32      0.286422  6 Cl py                36     -0.277299  6 Cl py         
+     5     -0.240863  1 C  pz                 9      0.204811  1 C  pz         
+    33     -0.200673  6 Cl pz                37      0.194247  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   1.72159303 y =   0.27144964 z =   2.86893507
+
+ moments of inertia (a.u.)
+ ------------------
+        3987.868562914688          35.120934375775        -191.439925877612
+          35.120934375775         548.321537864545        -500.464478822283
+        -191.439925877612        -500.464478822283        3671.417594947835
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.17   1.99  0.45  1.03  1.38  1.32
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.43   0.11  0.32
+    4 H    1     0.70   0.49  0.21
+    5 H    1     0.70   0.18  0.52
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -5.097023      0.000000     55.813680
+     1   0 1 0     -2.740186      0.000000      9.195958
+     1   0 0 1     -9.971899      0.000000     92.123265
+
+     2   2 0 0    -28.295924      0.000000    162.018714
+     2   1 1 0    -10.210248      0.000000     -5.727776
+     2   1 0 1    -16.622551      0.000000    261.436007
+     2   0 2 0   -167.158863      0.000000   1711.763615
+     2   0 1 1    -42.655984      0.000000    255.773558
+     2   0 0 2    -57.406111      0.000000    489.446519
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.531823   0.751408  -1.222114    0.053440  -0.047933   0.014504
+   2 F       2.327218  11.064863   5.721623    0.000027   0.000063   0.000069
+   3 H       0.503590   4.209938   1.216296    0.010871   0.047953   0.022370
+   4 H       0.698434   1.036834  -2.825007   -0.005275   0.010407   0.008890
+   5 H      -3.731683  -0.191979  -3.383384   -0.059085  -0.010169  -0.046178
+   6 Cl      2.387607  -5.879474   3.114908    0.000022  -0.000322   0.000345
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     8
+ neb: final energy  -595.15208333317344     
+ neb: running bead                     9
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.52858632    0.74534674   -1.21952277     2.000
+     2    2.69323200   12.52866845    6.46611736     1.720
+     3    0.62423049    4.70413631    1.47641680     1.300
+     4    0.65657284    1.07300323   -2.94106139     1.300
+     5   -4.05031466   -0.35922172   -3.89858842     1.300
+     6    2.62765039   -6.80955235    3.47091415     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     29,     0 )       0
+    4 (     16,     0 )       0
+    5 (     28,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      163
+ molecular surface =    169.012 angstrom**2
+ molecular volume  =    100.658 angstrom**3
+ G(cav/disp)       =      1.705 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     291.8s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     291.8s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.0876609280  8.06D-07  5.01D-07    291.8
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.0876609280
+ (electrostatic) solvation energy =       595.0876609280 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.087660928049
+      One-electron energy =   -910.301209897887
+      Two-electron energy =    274.343179320535
+ Nuclear repulsion energy =     34.790637959965
+             COSMO energy =      6.079731689338
+
+        Time for solution =      0.0s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9778
+    2  -25.7454
+    3  -11.3592
+    4  -10.3674
+    5   -7.8304
+    6   -7.8304
+    7   -7.8304
+    8   -1.1934
+    9   -0.9463
+   10   -0.8766
+   11   -0.4991
+   12   -0.3685
+   13   -0.3685
+   14   -0.3684
+   15   -0.3388
+   16   -0.3023
+   17   -0.3023
+   18   -0.3023
+   19   -0.1124
+   20    0.0119
+   21    0.0362
+   22    0.2917
+   23    0.7299
+   24    0.8656
+   25    0.8667
+   26    0.8667
+   27    0.9203
+   28    0.9230
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.193441D+00
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.463116D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 8.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.565311  6 Cl s                 30      0.554589  6 Cl s          
+    26     -0.465338  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.766185D-01
+              MO Center= -4.2D-02,  4.7D-01, -1.0D+00, r^2= 8.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.603414  1 C  s                  2      0.247242  1 C  s          
+    21      0.223966  4 H  s                  1     -0.206409  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-4.990794D-01
+              MO Center= -3.5D-01,  4.2D-01, -5.5D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.497962  1 C  s                  5      0.349066  1 C  pz         
+     9      0.297732  1 C  pz                 3     -0.226450  1 C  px         
+    21     -0.217690  4 H  s                 22     -0.215779  4 H  s          
+     7     -0.190352  1 C  px         
+
+ Vector   12  Occ=2.000000D+00  E=-3.684670D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.488380  6 Cl py                32      0.462873  6 Cl py         
+    37     -0.310902  6 Cl pz                33     -0.294665  6 Cl pz         
+    28     -0.221505  6 Cl py         
+
+ Vector   13  Occ=2.000000D+00  E=-3.684502D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.412197  6 Cl px                31      0.390748  6 Cl px         
+    37     -0.370414  6 Cl pz                33     -0.351148  6 Cl pz         
+    27     -0.186982  6 Cl px                36     -0.180009  6 Cl py         
+    32     -0.170635  6 Cl py                29      0.168031  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-3.684481D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.406496  6 Cl px                31      0.385350  6 Cl px         
+    37      0.325054  6 Cl pz                33      0.308142  6 Cl pz         
+    36      0.261939  6 Cl py                32      0.248322  6 Cl py         
+    27     -0.184398  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.387598D-01
+              MO Center= -1.1D+00,  3.3D-01, -1.2D+00, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.492592  5 H  s                  7     -0.276345  1 C  px         
+     9     -0.235856  1 C  pz                20     -0.203887  3 H  s          
+     3     -0.192015  1 C  px                23      0.189685  5 H  s          
+     8     -0.177475  1 C  py                 5     -0.161108  1 C  pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.023328D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.514250  2 F  py                13      0.397058  2 F  py         
+    18      0.369441  2 F  pz                14      0.285249  2 F  pz         
+    16      0.156644  2 F  px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.023244D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.489109  2 F  pz                14      0.377652  2 F  pz         
+    16     -0.356865  2 F  px                12     -0.275543  2 F  px         
+    17     -0.242676  2 F  py                13     -0.187375  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.023243D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.523051  2 F  px                12      0.403859  2 F  px         
+    17     -0.319578  2 F  py                13     -0.246753  2 F  py         
+    18      0.223068  2 F  pz                14      0.172235  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-1.123785D-01
+              MO Center= -1.5D-01,  1.9D+00,  1.8D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.646734  3 H  s                 24      0.345139  5 H  s          
+    19      0.297389  3 H  s                  6     -0.170790  1 C  s          
+
+ Vector   20  Occ=0.000000D+00  E= 1.189414D-02
+              MO Center= -8.5D-01,  4.2D-01, -9.7D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.528086  5 H  s                  7      0.384974  1 C  px         
+     9      0.298061  1 C  pz                20     -0.278116  3 H  s          
+     3      0.268874  1 C  px                 8      0.267918  1 C  py         
+     5      0.206466  1 C  pz                 4      0.185494  1 C  py         
+    23      0.171657  5 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.622568D-02
+              MO Center= -2.8D-01,  4.3D-01, -6.3D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.608968  1 C  py                 4      0.367457  1 C  py         
+     7     -0.328363  1 C  px                 3     -0.201744  1 C  px         
+
+ Vector   22  Occ=0.000000D+00  E= 2.917264D-01
+              MO Center=  3.3D-01,  5.6D-01, -1.5D+00, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.861288  4 H  s                  6     -1.182808  1 C  s          
+     9      0.834581  1 C  pz                 7     -0.576659  1 C  px         
+     5      0.239800  1 C  pz                 3     -0.171866  1 C  px         
+     8     -0.164644  1 C  py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.299219D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.861607  6 Cl s                 34     -1.716909  6 Cl s          
+    26     -0.444416  6 Cl s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.655603D-01
+              MO Center=  1.4D+00, -3.5D+00,  1.8D+00, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.994892  6 Cl py                36     -0.923756  6 Cl py         
+    33     -0.596796  6 Cl pz                37      0.554123  6 Cl pz         
+    31     -0.433048  6 Cl px                35      0.402087  6 Cl px         
+    28     -0.288775  6 Cl py                29      0.173225  6 Cl pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.666565D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.910018  6 Cl px                33     -0.847525  6 Cl pz         
+    35     -0.845404  6 Cl px                37      0.787347  6 Cl pz         
+    27     -0.264095  6 Cl px                29      0.245959  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.666704D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.734752  6 Cl px                32      0.735203  6 Cl py         
+    33      0.691945  6 Cl pz                35     -0.682588  6 Cl px         
+    36     -0.683006  6 Cl py                37     -0.642819  6 Cl pz         
+    27     -0.213231  6 Cl px                28     -0.213362  6 Cl py         
+    29     -0.200808  6 Cl pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.202987D-01
+              MO Center= -3.9D-01,  4.6D-01, -3.7D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.074557  1 C  pz                 5     -0.738639  1 C  pz         
+     7     -0.718260  1 C  px                 3      0.481908  1 C  px         
+    21      0.476111  4 H  s                  6     -0.283648  1 C  s          
+    19     -0.264898  3 H  s                 22      0.263977  4 H  s          
+    20      0.170158  3 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.230134D-01
+              MO Center= -8.6D-02,  9.6D-01, -2.9D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.855798  1 C  py                 8     -0.742885  1 C  py         
+    19      0.613813  3 H  s                 20     -0.417713  3 H  s          
+     7     -0.358828  1 C  px                21      0.277557  4 H  s          
+     3      0.250818  1 C  px                 6     -0.183674  1 C  s          
+     9      0.154217  1 C  pz         
+
+
+ center of mass
+ --------------
+ x =   1.94111299 y =   0.20737446 z =   3.24942645
+
+ moments of inertia (a.u.)
+ ------------------
+        5162.165729893085          12.009604405648        -237.253564081459
+          12.009604405648         671.246845472008        -660.427282772548
+        -237.253564081459        -660.427282772548        4770.940579378899
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.10   1.99  0.48  0.97  1.41  1.24
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.22   0.06  0.17
+    4 H    1     0.72   0.47  0.25
+    5 H    1     0.96   0.21  0.75
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -4.671232      0.000000     62.968115
+     1   0 1 0     -1.897109      0.000000      6.885624
+     1   0 0 1     -9.950819      0.000000    104.520227
+
+     2   2 0 0    -34.512037      0.000000    201.561000
+     2   1 1 0    -13.483983      0.000000      2.232459
+     2   1 0 1    -24.891618      0.000000    330.427570
+     2   0 2 0   -206.530570      0.000000   2227.740377
+     2   0 1 1    -52.756284      0.000000    327.041400
+     2   0 0 2    -70.531776      0.000000    616.051284
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.528586   0.745347  -1.219523    0.040384  -0.012130   0.043429
+   2 F       2.693232  12.528668   6.466117    0.000025   0.000066   0.000062
+   3 H       0.624230   4.704136   1.476417    0.003713   0.017835   0.008425
+   4 H       0.656573   1.073003  -2.941061    0.004661   0.005856  -0.012787
+   5 H      -4.050315  -0.359222  -3.898588   -0.048802  -0.011523  -0.039212
+   6 Cl      2.627650  -6.809552   3.470914    0.000019  -0.000105   0.000082
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     9
+ neb: final energy  -595.08766092804854     
+ neb: running bead                    10
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.52626836    0.74083147   -1.21739781     2.000
+     2    3.05910926   13.98338410    7.19990926     1.720
+     3    0.74364310    5.19384575    1.72427107     1.300
+     4    0.61550085    1.11155363   -3.07776964     1.300
+     5   -4.37522225   -0.52832902   -4.42430651     1.300
+     6    2.87582414   -7.73777668    3.80457342     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     27,     0 )       0
+    2 (     32,     0 )       0
+    3 (     31,     0 )       0
+    4 (     16,     0 )       0
+    5 (     30,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      168
+ molecular surface =    175.008 angstrom**2
+ molecular volume  =    103.645 angstrom**3
+ G(cav/disp)       =      1.735 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
  ...... end of -cosmo- initialization ......
 
 
@@ -133880,2641 +94161,278 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.905D+04 #integrals = 1.751D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6386107127  7.00D-03  2.16D-03    286.5
-                 2     -595.6386186666  4.94D-04  3.14D-04    286.6
-                 3     -595.6386191554  9.47D-05  6.17D-05    286.7
-                 4     -595.6386190853  1.84D-05  1.24D-05    286.8
-                 5     -595.6386191235  1.27D-06  7.98D-07    286.8
-                 6     -595.6386192249  9.13D-07  3.67D-07    286.9
+                 1     -594.4161315035  2.66D+00  7.96D-01    292.1
+                 2     -594.8373903181  1.51D+00  6.48D-01    292.2
+                 3     -594.9329806876  1.08D+00  5.46D-01    292.3
+                 4     -594.9880231963  7.40D-01  3.61D-01    292.4
+                 5     -595.0232768148  7.89D-01  4.81D-01    292.5
+                 6     -595.0411335096  2.80D-01  1.28D-01    292.6
+                 7     -595.0456826989  1.91D-01  1.13D-01    292.7
+                 8     -595.0475946650  1.51D-01  1.02D-01    292.9
+                 9     -595.0477927486  2.95D-02  1.73D-02    293.0
+                10     -595.0478270951  1.64D-03  1.34D-03    293.1
+                11     -595.0478297658  6.40D-04  5.95D-04    293.4
+                12     -595.0478301602  2.70D-04  1.89D-04    293.7
+                13     -595.0478302363  1.44D-04  1.05D-04    294.1
+                14     -595.0478302629  7.83D-05  7.27D-05    294.4
+                15     -595.0478302712  3.29D-05  2.14D-05    294.7
+                16     -595.0478302720  1.99D-05  1.86D-05    295.0
+                17     -595.0478302677  1.15D-05  1.06D-05    295.2
+                18     -595.0478302701  5.11D-06  3.95D-06    295.4
+                19     -595.0478302710  2.70D-06  2.53D-06    295.6
+                20     -595.0478302637  1.13D-06  7.45D-07    295.7
+                21     -595.0478302534  6.98D-07  6.08D-07    295.9
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6386192249
- (electrostatic) solvation energy =       595.6386192249 (******** kcal/mol)
+                 sol phase energy =      -595.0478302534
+ (electrostatic) solvation energy =       595.0478302534 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.638619224877
-      One-electron energy =  -1002.799615107778
-      Two-electron energy =    319.411984016239
- Nuclear repulsion energy =     81.293808586252
-             COSMO energy =      6.455203280411
+         Total SCF energy =   -595.047830253412
+      One-electron energy =   -903.003708022775
+      Two-electron energy =    270.615857975840
+ Nuclear repulsion energy =     31.408342096551
+             COSMO energy =      5.931677696971
 
-        Time for solution =      0.5s
+        Time for solution =      3.9s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0318
-    2  -25.8560
-    3  -11.2413
-    4  -10.4215
-    5   -7.8849
-    6   -7.8831
-    7   -7.8831
-    8   -1.2794
-    9   -1.0182
-   10   -0.9179
-   11   -0.6122
-   12   -0.6113
-   13   -0.4362
-   14   -0.4063
-   15   -0.4047
-   16   -0.3833
-   17   -0.3772
-   18   -0.3393
-   19    0.1322
-   20    0.2991
-   21    0.3486
-   22    0.4157
-   23    0.7360
-   24    0.8209
-   25    0.8238
-   26    0.9052
-   27    0.9567
-   28    0.9741
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.279411D+00
-              MO Center=  3.0D-01,  2.7D+00,  1.1D+00, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.818737  2 F  s                 10     -0.251770  2 F  s          
-    11      0.230603  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.018234D+00
-              MO Center=  2.0D-01, -8.8D-01,  1.1D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.496894  6 Cl s                 34      0.448154  6 Cl s          
-    26     -0.403597  6 Cl s                  6      0.295179  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.179442D-01
-              MO Center= -1.5D-02,  2.9D-01, -3.3D-03, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.554822  1 C  s                 34     -0.319367  6 Cl s          
-    30     -0.276633  6 Cl s                 26      0.236404  6 Cl s          
-     2      0.201442  1 C  s                  1     -0.186759  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.121892D-01
-              MO Center= -6.4D-02,  8.0D-01, -2.2D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.304432  1 C  pz                 3     -0.260718  1 C  px         
-    21     -0.256992  4 H  s                  9      0.235391  1 C  pz         
-     7     -0.190419  1 C  px                22     -0.185047  4 H  s          
-    23      0.175004  5 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.112638D-01
-              MO Center= -8.7D-02,  9.7D-01,  2.7D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.293486  1 C  px                 5      0.250813  1 C  pz         
-     7      0.232730  1 C  px                19      0.226617  3 H  s          
-     9      0.208775  1 C  pz                23     -0.191590  5 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.362218D-01
-              MO Center=  2.3D-01, -4.7D-01,  2.7D-01, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.458868  6 Cl py                36      0.420391  6 Cl py         
-    28     -0.218315  6 Cl py                 8     -0.199960  1 C  py         
-    17      0.169290  2 F  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.062984D-01
-              MO Center=  3.0D-01, -1.3D+00,  2.1D-01, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.501515  6 Cl pz                37      0.489813  6 Cl pz         
-    31      0.258180  6 Cl px                35      0.252050  6 Cl px         
-    29     -0.236064  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.047004D-01
-              MO Center=  2.9D-01, -1.4D+00,  1.7D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.505115  6 Cl px                35      0.493772  6 Cl px         
-    33     -0.262020  6 Cl pz                37     -0.256252  6 Cl pz         
-    27     -0.237633  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.833496D-01
-              MO Center=  3.0D-01,  2.7D+00,  1.1D+00, r^2= 5.7D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.545980  2 F  px                12      0.439117  2 F  px         
-    18     -0.317930  2 F  pz                14     -0.255767  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.772414D-01
-              MO Center=  3.0D-01,  2.5D+00,  1.1D+00, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.476720  2 F  pz                14      0.381972  2 F  pz         
-    16      0.310392  2 F  px                12      0.249969  2 F  px         
-    17     -0.225880  2 F  py                20      0.216540  3 H  s          
-    13     -0.189737  2 F  py                 6     -0.165801  1 C  s          
-
- Vector   18  Occ=2.000000D+00  E=-3.392905D-01
-              MO Center=  2.8D-01,  1.8D+00,  8.8D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.508880  2 F  py                13      0.406732  2 F  py         
-    36     -0.277825  6 Cl py                32     -0.236416  6 Cl py         
-     6      0.220237  1 C  s                 18      0.217221  2 F  pz         
-    14      0.171260  2 F  pz                 9      0.169926  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.321628D-01
-              MO Center= -5.1D-03,  4.4D-01,  4.8D-02, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.772301  1 C  py                36      0.448428  6 Cl py         
-     4      0.422101  1 C  py                 6     -0.284672  1 C  s          
-    32      0.247739  6 Cl py                34      0.179225  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 2.990533D-01
-              MO Center= -3.5D-01,  8.0D-01, -4.2D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.079870  1 C  s                 24     -1.329415  5 H  s          
-    22     -1.299322  4 H  s                  9     -0.464853  1 C  pz         
-    20     -0.401605  3 H  s                  7     -0.304652  1 C  px         
-     1     -0.153533  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.485619D-01
-              MO Center= -3.5D-01,  7.9D-01, -5.0D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.557664  4 H  s                 24     -1.521044  5 H  s          
-     7     -1.242847  1 C  px                 9      0.745276  1 C  pz         
-     3     -0.255781  1 C  px                 8     -0.172366  1 C  py         
-     5      0.153243  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 4.157140D-01
-              MO Center=  3.9D-01,  1.1D+00,  8.7D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.159443  3 H  s                  9     -1.208476  1 C  pz         
-     6     -0.782166  1 C  s                  7     -0.661421  1 C  px         
-    24     -0.484832  5 H  s                 22     -0.481327  4 H  s          
-     8     -0.378779  1 C  py                15     -0.288850  2 F  s          
-    17      0.263712  2 F  py                 5     -0.208176  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.360337D-01
-              MO Center=  3.5D-01, -1.8D+00,  1.9D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.722527  6 Cl s                 34     -1.630290  6 Cl s          
-    32     -0.424354  6 Cl py                26     -0.401357  6 Cl s          
-    36      0.341890  6 Cl py                 6     -0.166617  1 C  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.209263D-01
-              MO Center=  2.2D-01, -1.0D+00,  1.4D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.050011  6 Cl pz                37     -0.939809  6 Cl pz         
-     9     -0.496994  1 C  pz                31      0.340895  6 Cl px         
-    29     -0.306080  6 Cl pz                35     -0.304094  6 Cl px         
-     5      0.270428  1 C  pz                19      0.262432  3 H  s          
-    21     -0.182357  4 H  s                 32      0.152682  6 Cl py         
-
- Vector   25  Occ=0.000000D+00  E= 8.238449D-01
-              MO Center=  2.6D-01, -1.0D+00,  1.5D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.039620  6 Cl px                35     -0.932073  6 Cl px         
-     7     -0.509971  1 C  px                33     -0.355843  6 Cl pz         
-    37      0.319321  6 Cl pz                27     -0.302864  6 Cl px         
-     3      0.259478  1 C  px                23     -0.260591  5 H  s          
-    21      0.215944  4 H  s                  9      0.185712  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 9.051768D-01
-              MO Center=  1.3D-01, -6.8D-01,  5.5D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.298442  6 Cl py                32     -1.053564  6 Cl py         
-    34      0.837018  6 Cl s                  8      0.679726  1 C  py         
-    30     -0.659525  6 Cl s                  9     -0.302770  1 C  pz         
-    21     -0.303573  4 H  s                 23     -0.292352  5 H  s          
-    28      0.292797  6 Cl py                 7     -0.238767  1 C  px         
-
- Vector   27  Occ=0.000000D+00  E= 9.566991D-01
-              MO Center=  9.3D-02,  3.4D-01,  1.7D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.264738  1 C  px                 9     -0.656018  1 C  pz         
-     3     -0.641427  1 C  px                35     -0.597592  6 Cl px         
-    31      0.487955  6 Cl px                23      0.451010  5 H  s          
-    21     -0.416891  4 H  s                  5      0.329055  1 C  pz         
-    37      0.316599  6 Cl pz                33     -0.259697  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.741401D-01
-              MO Center= -8.8D-02,  1.9D-01, -1.2D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.266243  1 C  pz                 5     -0.682866  1 C  pz         
-     7      0.633108  1 C  px                37     -0.606015  6 Cl pz         
-    33      0.490843  6 Cl pz                19     -0.421363  3 H  s          
-     3     -0.371643  1 C  px                35     -0.337605  6 Cl px         
-    31      0.276095  6 Cl px                21      0.261989  4 H  s          
-
-
- center of mass
- --------------
- x =   0.41009926 y =   0.36834230 z =   0.74730070
-
- moments of inertia (a.u.)
- ------------------
-         858.126531052279          11.282547122676          -8.595972246895
-          11.282547122676          70.433247513067        -160.611342352690
-          -8.595972246895        -160.611342352690         812.020428851060
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.46   1.99  0.42  1.42  1.18  1.45
-    2 F    9     9.78   1.98  0.42  2.47  1.58  3.33
-    3 H    1     0.64   0.42  0.22
-    4 H    1     0.72   0.48  0.25
-    5 H    1     0.72   0.48  0.25
-    6 Cl  17    17.67   2.00  1.96  5.91  1.07  2.94  0.95  2.84
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.962562      0.000000     13.270324
-     1   0 1 0     -1.309582      0.000000     14.027435
-     1   0 0 1     -1.962879      0.000000     24.463803
-
-     2   2 0 0    -19.864985      0.000000     14.491404
-     2   1 1 0     -1.226942      0.000000     -1.073266
-     2   1 0 1     -1.150234      0.000000     14.163455
-     2   0 2 0    -45.616903      0.000000    392.217106
-     2   0 1 1     -8.157704      0.000000     84.961546
-     2   0 0 2    -23.125387      0.000000     49.080292
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.152644   1.473533  -0.022934   -0.010870   0.016251  -0.018175
-   2 F       0.571766   5.182636   2.139540    0.001639   0.001034   0.003309
-   3 H       0.754131   2.190424   1.682698    0.007375  -0.000145   0.011807
-   4 H       0.783388   1.706659  -1.802114    0.001366  -0.003102  -0.000693
-   5 H      -2.172621   1.301616  -0.060197   -0.002102  -0.004636   0.000242
-   6 Cl      0.569141  -2.744482   0.325009    0.002592  -0.009402   0.003510
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     6
- neb: final energy  -595.63861922487683     
- neb: running bead                     7
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.13955219    1.33173408   -0.02116922     2.000
-     2    0.91684359    5.07885051    2.67271378     1.720
-     3    0.72812703    2.28058785    1.65532885     1.300
-     4    0.76587668    1.69056203   -1.80075814     1.300
-     5   -2.17188934    1.30064891   -0.06136728     1.300
-     6    0.54793997   -2.58992009    0.33421108     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   169 )     169
-    2 (     28,   450 )     450
-    3 (      4,    32 )      32
-    4 (     11,   167 )     167
-    5 (     16,   160 )     160
-    6 (     28,   467 )     467
- number of -cosmo- surface points =      108
- molecular surface =     89.860 angstrom**2
- molecular volume  =     55.330 angstrom**3
- G(cav/disp)       =      1.309 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     293.1s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     293.1s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.897D+04 #integrals = 1.790D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6452702043  7.78D-03  2.28D-03    287.5
-                 2     -595.6452789820  5.04D-04  3.92D-04    287.6
-                 3     -595.6452791294  1.05D-04  8.48D-05    287.7
-                 4     -595.6452789021  2.03D-05  1.50D-05    287.8
-                 5     -595.6452789741  1.27D-06  1.03D-06    287.9
-                 6     -595.6452790689  8.73D-07  3.98D-07    287.9
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6452790689
- (electrostatic) solvation energy =       595.6452790689 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.645279068875
-      One-electron energy =  -1004.708632252334
-      Two-electron energy =    320.294444946619
- Nuclear repulsion energy =     82.311060663128
-             COSMO energy =      6.457847573712
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0554
-    2  -25.8365
-    3  -11.2215
-    4  -10.4461
-    5   -7.9097
-    6   -7.9072
-    7   -7.9072
-    8   -1.2636
-    9   -1.0463
-   10   -0.9070
-   11   -0.6006
-   12   -0.5910
-   13   -0.4567
-   14   -0.4222
-   15   -0.4199
-   16   -0.3688
-   17   -0.3663
-   18   -0.3340
-   19    0.1470
-   20    0.3059
-   21    0.3501
-   22    0.4573
-   23    0.7332
-   24    0.8140
-   25    0.8166
-   26    0.8834
-   27    0.9616
-   28    0.9839
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.263551D+00
-              MO Center=  4.8D-01,  2.7D+00,  1.4D+00, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.819652  2 F  s                 10     -0.252003  2 F  s          
-    11      0.230058  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.046334D+00
-              MO Center=  2.0D-01, -8.9D-01,  1.2D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.512135  6 Cl s                 34      0.442537  6 Cl s          
-    26     -0.412169  6 Cl s                  6      0.284989  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.070161D-01
-              MO Center= -3.2D-02,  3.3D-01, -2.0D-02, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.583511  1 C  s                 34     -0.310247  6 Cl s          
-    30     -0.263584  6 Cl s                 26      0.222898  6 Cl s          
-     2      0.193623  1 C  s                  1     -0.189137  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.005558D-01
-              MO Center= -1.8D-01,  6.7D-01, -2.1D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.327930  1 C  px                 7      0.253784  1 C  px         
-    21      0.227543  4 H  s                 23     -0.219935  5 H  s          
-     5     -0.207804  1 C  pz                22      0.172305  4 H  s          
-    24     -0.167613  5 H  s                  9     -0.162139  1 C  pz         
-
- Vector   12  Occ=2.000000D+00  E=-5.910445D-01
-              MO Center=  6.5D-02,  9.3D-01,  3.0D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.317432  1 C  pz                 9      0.277178  1 C  pz         
-    19      0.230634  3 H  s                  3      0.190342  1 C  px         
-     7      0.165143  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.566944D-01
-              MO Center=  2.2D-01, -7.0D-01,  1.9D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.481396  6 Cl py                36      0.415689  6 Cl py         
-    28     -0.228292  6 Cl py                 8     -0.207007  1 C  py         
-     4     -0.177480  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.221666D-01
-              MO Center=  2.9D-01, -1.2D+00,  2.2D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.505616  6 Cl pz                37      0.477041  6 Cl pz         
-    31      0.267097  6 Cl px                35      0.251918  6 Cl px         
-    29     -0.236164  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.199430D-01
-              MO Center=  2.7D-01, -1.3D+00,  1.6D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.509502  6 Cl px                35      0.481508  6 Cl px         
-    33     -0.271572  6 Cl pz                37     -0.256686  6 Cl pz         
-    27     -0.237824  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.687539D-01
-              MO Center=  4.8D-01,  2.7D+00,  1.4D+00, r^2= 4.5D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.569705  2 F  px                12      0.454900  2 F  px         
-    18     -0.288294  2 F  pz                14     -0.230725  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.662695D-01
-              MO Center=  4.8D-01,  2.6D+00,  1.4D+00, r^2= 6.5D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.507095  2 F  pz                14      0.401407  2 F  pz         
-    16      0.284049  2 F  px                17     -0.252171  2 F  py         
-    12      0.225771  2 F  px                13     -0.209650  2 F  py         
-    20      0.155771  3 H  s          
-
- Vector   18  Occ=2.000000D+00  E=-3.339857D-01
-              MO Center=  4.1D-01,  2.1D+00,  1.2D+00, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.508831  2 F  py                13      0.411507  2 F  py         
-     6      0.296150  1 C  s                 18      0.239584  2 F  pz         
-     9      0.230343  1 C  pz                20     -0.205385  3 H  s          
-    14      0.192660  2 F  pz                36     -0.174893  6 Cl py         
-     5      0.154123  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.470034D-01
-              MO Center=  2.7D-02,  1.4D-01,  4.3D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.830147  1 C  py                36      0.600173  6 Cl py         
-     6     -0.501300  1 C  s                  4      0.386051  1 C  py         
-    34      0.300239  6 Cl s                 32      0.283750  6 Cl py         
-    30      0.154066  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.058679D-01
-              MO Center= -3.7D-01,  7.9D-01, -4.5D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.019010  1 C  s                 24     -1.362015  5 H  s          
-    22     -1.332158  4 H  s                  9     -0.559652  1 C  pz         
-     7     -0.377079  1 C  px                20     -0.275572  3 H  s          
-     8      0.202356  1 C  py                30      0.150843  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.501219D-01
-              MO Center= -3.4D-01,  7.8D-01, -4.9D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.548384  4 H  s                 24     -1.510199  5 H  s          
-     7     -1.244897  1 C  px                 9      0.751131  1 C  pz         
-     3     -0.249206  1 C  px                 8     -0.170167  1 C  py         
-     5      0.150248  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 4.573448D-01
-              MO Center=  3.9D-01,  1.1D+00,  8.6D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.159794  3 H  s                  9     -1.130576  1 C  pz         
-     6     -0.901230  1 C  s                  7     -0.603260  1 C  px         
-     8     -0.502183  1 C  py                15     -0.373534  2 F  s          
-    24     -0.357689  5 H  s                 22     -0.355519  4 H  s          
-    17      0.334747  2 F  py                 5     -0.201411  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.331857D-01
-              MO Center=  3.5D-01, -1.7D+00,  2.0D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.705874  6 Cl s                 34     -1.660758  6 Cl s          
-    32     -0.478397  6 Cl py                26     -0.389863  6 Cl s          
-    36      0.342739  6 Cl py                 8     -0.173933  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.140480D-01
-              MO Center=  2.5D-01, -1.1D+00,  1.8D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.056996  6 Cl pz                37     -0.960405  6 Cl pz         
-    31      0.403798  6 Cl px                35     -0.364305  6 Cl px         
-     9     -0.316357  1 C  pz                29     -0.306487  6 Cl pz         
-    19      0.238768  3 H  s                  5      0.219676  1 C  pz         
-    36     -0.205767  6 Cl py                32      0.194937  6 Cl py         
-
- Vector   25  Occ=0.000000D+00  E= 8.166256D-01
-              MO Center=  2.6D-01, -1.1D+00,  1.6D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.049377  6 Cl px                35     -0.952717  6 Cl px         
-    33     -0.426171  6 Cl pz                37      0.387126  6 Cl pz         
-     7     -0.362597  1 C  px                27     -0.304204  6 Cl px         
-    23     -0.226959  5 H  s                  3      0.209547  1 C  px         
-    21      0.200669  4 H  s                  9      0.163213  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.833630D-01
-              MO Center=  1.4D-01, -6.7D-01,  7.8D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.419640  6 Cl py                34      1.112792  6 Cl s          
-    32     -1.017721  6 Cl py                 8      0.889123  1 C  py         
-    30     -0.794133  6 Cl s                  4     -0.309290  1 C  py         
-    28      0.281095  6 Cl py                35     -0.263931  6 Cl px         
-    21     -0.239907  4 H  s                 23     -0.234945  5 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.616231D-01
-              MO Center=  7.3D-02,  3.8D-01,  1.7D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.267767  1 C  px                 9     -0.724888  1 C  pz         
-     3     -0.645159  1 C  px                35     -0.565054  6 Cl px         
-    23      0.463486  5 H  s                 21     -0.450169  4 H  s          
-    31      0.407881  6 Cl px                 5      0.366931  1 C  pz         
-    37      0.329580  6 Cl pz                33     -0.239409  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.838838D-01
-              MO Center= -1.1D-01,  2.7D-01, -1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.261917  1 C  pz                 5     -0.703662  1 C  pz         
-     7      0.696719  1 C  px                37     -0.571458  6 Cl pz         
-     3     -0.412920  1 C  px                33      0.407628  6 Cl pz         
-    19     -0.399767  3 H  s                 35     -0.336257  6 Cl px         
-    21      0.301626  4 H  s                 23      0.287874  5 H  s          
-
-
- center of mass
- --------------
- x =   0.49603154 y =   0.39450761 z =   0.89869786
-
- moments of inertia (a.u.)
- ------------------
-         834.927322705966         -23.241894800250         -22.198280691352
-         -23.241894800250         105.544287123258        -203.479522746039
-         -22.198280691352        -203.479522746039         760.597610189053
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.59   1.99  0.39  1.46  1.22  1.54
-    2 F    9     9.81   1.98  0.42  2.47  1.58  3.36
-    3 H    1     0.63   0.40  0.23
-    4 H    1     0.73   0.48  0.26
-    5 H    1     0.73   0.47  0.26
-    6 Cl  17    17.50   2.00  1.96  5.91  1.09  2.95  0.92  2.67
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.152420      0.000000     16.051373
-     1   0 1 0     -2.029057      0.000000     14.943216
-     1   0 0 1     -2.417310      0.000000     29.402200
-
-     2   2 0 0    -20.259462      0.000000     18.620157
-     2   1 1 0     -3.040135      0.000000     16.798927
-     2   1 0 1     -2.226164      0.000000     25.144453
-     2   0 2 0    -44.083119      0.000000    366.575029
-     2   0 1 1    -10.716005      0.000000    107.935826
-     2   0 0 2    -25.465220      0.000000     72.178739
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.139552   1.331734  -0.021169   -0.009575   0.014440  -0.015585
-   2 F       0.916844   5.078851   2.672714   -0.001018   0.004133  -0.001603
-   3 H       0.728127   2.280588   1.655329    0.008359  -0.005207   0.012283
-   4 H       0.765877   1.690562  -1.800758    0.002289   0.000741   0.000664
-   5 H      -2.171889   1.300649  -0.061367   -0.002164  -0.000939   0.002309
-   6 Cl      0.547940  -2.589920   0.334211    0.002109  -0.013168   0.001932
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.40   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.40   |
-                 ----------------------------------------
- neb: finished bead                     7
- neb: final energy  -595.64527906887520     
- neb: running bead                     8
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.13030404    1.27528676   -0.01313506     2.000
-     2    1.33167558    4.86107780    3.29382611     1.720
-     3    0.71044177    2.30730313    1.63393366     1.300
-     4    0.75037618    1.68509149   -1.79898093     1.300
-     5   -2.16311408    1.29944173   -0.07372181     1.300
-     6    0.56029886   -2.45674381    0.37866000     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   179 )     179
-    2 (     29,   472 )     472
-    3 (      4,    11 )      11
-    4 (     11,   169 )     169
-    5 (     16,   161 )     161
-    6 (     28,   463 )     463
- number of -cosmo- surface points =      109
- molecular surface =     90.996 angstrom**2
- molecular volume  =     56.102 angstrom**3
- G(cav/disp)       =      1.315 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     294.1s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     294.1s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.861D+04 #integrals = 1.792D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6509305054  3.20D-03  8.55D-04    288.6
-                 2     -595.6509324276  1.66D-04  1.38D-04    288.6
-                 3     -595.6509326820  3.21D-05  2.68D-05    288.7
-                 4     -595.6509326286  2.36D-06  1.48D-06    288.8
-                 5     -595.6509325900  1.04D-06  4.74D-07    288.9
-                 6     -595.6509325023  1.15D-06  6.62D-07    289.0
-                 7     -595.6509324900  5.78D-07  4.70D-07    289.1
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6509324900
- (electrostatic) solvation energy =       595.6509324900 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.650932489992
-      One-electron energy =  -1005.739507376492
-      Two-electron energy =    320.744983808511
- Nuclear repulsion energy =     82.877654048995
-             COSMO energy =      6.465937028994
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0683
-    2  -25.8263
-    3  -11.2143
-    4  -10.4602
-    5   -7.9238
-    6   -7.9209
-    7   -7.9209
-    8   -1.2523
-    9   -1.0676
-   10   -0.9036
-   11   -0.5970
-   12   -0.5869
-   13   -0.4736
-   14   -0.4300
-   15   -0.4278
-   16   -0.3598
-   17   -0.3592
-   18   -0.3323
-   19    0.1605
-   20    0.3091
-   21    0.3482
-   22    0.4779
-   23    0.7318
-   24    0.8109
-   25    0.8128
-   26    0.8706
-   27    0.9604
-   28    0.9855
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.252313D+00
-              MO Center=  7.0D-01,  2.6D+00,  1.7D+00, r^2= 3.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.821129  2 F  s                 10     -0.252389  2 F  s          
-    11      0.230270  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.067562D+00
-              MO Center=  2.0D-01, -8.2D-01,  1.4D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.513154  6 Cl s                 34      0.427356  6 Cl s          
-    26     -0.410375  6 Cl s                  6      0.295942  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.035839D-01
-              MO Center= -2.6D-02,  3.0D-01, -1.1D-02, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.593419  1 C  s                 34     -0.319500  6 Cl s          
-    30     -0.271043  6 Cl s                 26      0.226687  6 Cl s          
-     1     -0.187775  1 C  s                  2      0.186267  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-5.970453D-01
-              MO Center= -1.7D-01,  6.1D-01, -2.0D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.326815  1 C  px                 7      0.260676  1 C  px         
-    21      0.218821  4 H  s                 23     -0.217995  5 H  s          
-     5     -0.194359  1 C  pz                22      0.167266  4 H  s          
-    24     -0.167309  5 H  s                  9     -0.155447  1 C  pz         
-
- Vector   12  Occ=2.000000D+00  E=-5.868900D-01
-              MO Center=  8.4D-02,  8.2D-01,  2.9D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.318847  1 C  pz                 9      0.286432  1 C  pz         
-    19      0.226941  3 H  s                  3      0.177088  1 C  px         
-     7      0.158272  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.735651D-01
-              MO Center=  2.1D-01, -7.1D-01,  1.7D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.485293  6 Cl py                36      0.393598  6 Cl py         
-    28     -0.229287  6 Cl py                 8     -0.222417  1 C  py         
-     4     -0.206130  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.299934D-01
-              MO Center=  3.0D-01, -1.1D+00,  2.6D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.502392  6 Cl pz                37      0.465246  6 Cl pz         
-    31      0.270183  6 Cl px                35      0.250046  6 Cl px         
-    29     -0.233527  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.277840D-01
-              MO Center=  2.6D-01, -1.2D+00,  1.7D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.506693  6 Cl px                35      0.470478  6 Cl px         
-    33     -0.278830  6 Cl pz                37     -0.258915  6 Cl pz         
-    27     -0.235406  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.598467D-01
-              MO Center=  7.0D-01,  2.6D+00,  1.7D+00, r^2= 4.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.581436  2 F  px                12      0.463123  2 F  px         
-    18     -0.272322  2 F  pz                14     -0.217425  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.591678D-01
-              MO Center=  7.0D-01,  2.6D+00,  1.7D+00, r^2= 4.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.465264  2 F  pz                17     -0.369979  2 F  py         
-    14      0.367821  2 F  pz                13     -0.298756  2 F  py         
-    16      0.241290  2 F  px                12      0.191025  2 F  px         
-
- Vector   18  Occ=2.000000D+00  E=-3.323398D-01
-              MO Center=  6.0D-01,  2.2D+00,  1.5D+00, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.457765  2 F  py                13      0.374080  2 F  py         
-     6      0.319026  1 C  s                 18      0.315845  2 F  pz         
-    20     -0.271824  3 H  s                 14      0.258404  2 F  pz         
-     9      0.238313  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.605410D-01
-              MO Center=  5.2D-02,  7.9D-03,  5.7D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.867388  1 C  py                36      0.707287  6 Cl py         
-     6     -0.676857  1 C  s                 34      0.403421  6 Cl s          
-     4      0.358759  1 C  py                32      0.298281  6 Cl py         
-    30      0.153343  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.091092D-01
-              MO Center= -3.7D-01,  7.8D-01, -4.7D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.972962  1 C  s                 24     -1.376079  5 H  s          
-    22     -1.348554  4 H  s                  9     -0.617907  1 C  pz         
-     7     -0.415444  1 C  px                 8      0.252941  1 C  py         
-    20     -0.202357  3 H  s                 30      0.167364  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.482172D-01
-              MO Center= -3.4D-01,  7.8D-01, -4.8D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.532135  4 H  s                 24     -1.503423  5 H  s          
-     7     -1.242480  1 C  px                 9      0.746530  1 C  pz         
-     3     -0.245789  1 C  px                 8     -0.169835  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.778944D-01
-              MO Center=  3.6D-01,  1.1D+00,  8.3D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.118813  3 H  s                  9     -1.092936  1 C  pz         
-     6     -0.933932  1 C  s                  7     -0.576992  1 C  px         
-     8     -0.542663  1 C  py                15     -0.361459  2 F  s          
-    24     -0.304690  5 H  s                 17      0.303007  2 F  py         
-    22     -0.301544  4 H  s                  5     -0.204597  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.318487D-01
-              MO Center=  3.6D-01, -1.6D+00,  2.4D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.698441  6 Cl s                 34     -1.694143  6 Cl s          
-    32     -0.500968  6 Cl py                26     -0.382781  6 Cl s          
-    36      0.323330  6 Cl py                 8     -0.232421  1 C  py         
-    28      0.151333  6 Cl py         
-
- Vector   24  Occ=0.000000D+00  E= 8.109343D-01
-              MO Center=  2.7D-01, -1.1D+00,  2.2D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.062451  6 Cl pz                37     -0.976162  6 Cl pz         
-    31      0.415022  6 Cl px                35     -0.376920  6 Cl px         
-    29     -0.306926  6 Cl pz                36     -0.264228  6 Cl py         
-    32      0.242449  6 Cl py                 9     -0.234134  1 C  pz         
-    19      0.224387  3 H  s                  5      0.185435  1 C  pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.128109D-01
-              MO Center=  2.7D-01, -1.1D+00,  1.8D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.058224  6 Cl px                35     -0.970893  6 Cl px         
-    33     -0.447940  6 Cl pz                37      0.411688  6 Cl pz         
-    27     -0.305700  6 Cl px                 7     -0.284482  1 C  px         
-    23     -0.209442  5 H  s                 21      0.187836  4 H  s          
-     3      0.181217  1 C  px                32      0.166998  6 Cl py         
-
- Vector   26  Occ=0.000000D+00  E= 8.705567D-01
-              MO Center=  1.7D-01, -7.1D-01,  1.1D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.494531  6 Cl py                34      1.271464  6 Cl s          
-    32     -1.003847  6 Cl py                 8      0.976460  1 C  py         
-    30     -0.855789  6 Cl s                 35     -0.322446  6 Cl px         
-     4     -0.315589  1 C  py                 6     -0.310263  1 C  s          
-    28      0.277676  6 Cl py                31      0.232237  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.603838D-01
-              MO Center=  6.5D-02,  4.1D-01,  1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.270262  1 C  px                 9     -0.729113  1 C  pz         
-     3     -0.653961  1 C  px                35     -0.554833  6 Cl px         
-    23      0.475346  5 H  s                 21     -0.461979  4 H  s          
-     5      0.373387  1 C  pz                31      0.365121  6 Cl px         
-    37      0.323502  6 Cl pz                33     -0.214386  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.855030D-01
-              MO Center= -1.2D-01,  3.3D-01, -1.6D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.292496  1 C  pz                 5     -0.718446  1 C  pz         
-     7      0.720981  1 C  px                37     -0.549005  6 Cl pz         
-     3     -0.420019  1 C  px                19     -0.394943  3 H  s          
-    33      0.353654  6 Cl pz                21      0.325053  4 H  s          
-    23      0.312065  5 H  s                 35     -0.313294  6 Cl px         
-
-
- center of mass
- --------------
- x =   0.61778264 y =   0.39251480 z =   1.09319728
-
- moments of inertia (a.u.)
- ------------------
-         813.450641594720         -56.218800263309         -44.149137451895
-         -56.218800263309         158.977322277466        -242.506344332264
-         -44.149137451895        -242.506344332264         703.140980758900
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.68   1.99  0.37  1.49  1.24  1.59
-    2 F    9     9.81   1.98  0.42  2.47  1.57  3.36
-    3 H    1     0.65   0.40  0.25
-    4 H    1     0.74   0.47  0.26
-    5 H    1     0.74   0.47  0.26
-    6 Cl  17    17.39   2.00  1.96  5.91  1.10  2.97  0.91  2.55
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.472061      0.000000     20.026041
-     1   0 1 0     -2.332496      0.000000     14.928612
-     1   0 0 1     -2.991994      0.000000     35.764076
-
-     2   2 0 0    -21.030177      0.000000     27.145860
-     2   1 1 0     -4.796035      0.000000     33.955491
-     2   1 0 1     -3.920034      0.000000     43.064178
-     2   0 2 0    -41.853229      0.000000    334.885597
-     2   0 1 1    -13.057114      0.000000    128.831534
-     2   0 0 2    -28.727367      0.000000    105.993674
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.130304   1.275287  -0.013135   -0.005519   0.003755  -0.009609
-   2 F       1.331676   4.861078   3.293826   -0.000447   0.007132   0.000391
-   3 H       0.710442   2.307303   1.633934    0.005344  -0.003983   0.007718
-   4 H       0.750376   1.685091  -1.798981    0.001990   0.001590  -0.000024
-   5 H      -2.163114   1.299442  -0.073722   -0.001620   0.000119   0.001884
-   6 Cl      0.560299  -2.456744   0.378660    0.000252  -0.008612  -0.000360
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.40   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     8
- neb: final energy  -595.65093248999187     
- neb: running bead                     9
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.13018158    1.27541149   -0.01249946     2.000
-     2    1.76065359    4.59262102    3.95156174     1.720
-     3    0.69195501    2.30824684    1.60673182     1.300
-     4    0.73362966    1.67991584   -1.80517447     1.300
-     5   -2.16057830    1.30357164   -0.09118067     1.300
-     6    0.61516680   -2.34457129    0.46830937     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     22,   195 )     195
-    2 (     29,   494 )     494
-    3 (      0,     0 )       0
-    4 (     11,   169 )     169
-    5 (     16,   161 )     161
-    6 (     28,   459 )     459
- number of -cosmo- surface points =      106
- molecular surface =     92.836 angstrom**2
- molecular volume  =     57.289 angstrom**3
- G(cav/disp)       =      1.324 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     295.3s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     295.3s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 109 long, buffer is 106
-rtdb_seq_get: "cosmo:qrawe" is 109 long, buffer is 106
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.818D+04 #integrals = 1.770D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6523410440  1.82D-03  4.69D-04    289.7
-                 2     -595.6523417437  1.10D-04  5.99D-05    289.8
-                 3     -595.6523419417  1.35D-05  7.86D-06    289.9
-                 4     -595.6523420909  1.61D-06  1.26D-06    289.9
-                 5     -595.6523421299  3.41D-07  1.36D-07    290.0
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6523421299
- (electrostatic) solvation energy =       595.6523421299 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.652342129919
-      One-electron energy =  -1005.092746085852
-      Two-electron energy =    320.380754431476
- Nuclear repulsion energy =     82.606168721174
-             COSMO energy =      6.453480803282
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0755
-    2  -25.8138
-    3  -11.2187
-    4  -10.4681
-    5   -7.9319
-    6   -7.9286
-    7   -7.9286
-    8   -1.2387
-    9   -1.0816
-   10   -0.9077
-   11   -0.6010
-   12   -0.5942
-   13   -0.4843
-   14   -0.4333
-   15   -0.4323
-   16   -0.3488
-   17   -0.3487
-   18   -0.3296
-   19    0.1651
-   20    0.3092
-   21    0.3447
-   22    0.4610
-   23    0.7304
-   24    0.8092
-   25    0.8097
-   26    0.8645
-   27    0.9547
-   28    0.9784
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.238689D+00
-              MO Center=  9.3D-01,  2.4D+00,  2.1D+00, r^2= 3.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.826059  2 F  s                 10     -0.253045  2 F  s          
-    11      0.230074  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.081637D+00
-              MO Center=  2.2D-01, -7.4D-01,  1.7D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.509289  6 Cl s                 34      0.412626  6 Cl s          
-    26     -0.405537  6 Cl s                  6      0.311216  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.077186D-01
-              MO Center= -9.6D-03,  2.8D-01,  9.1D-03, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.591317  1 C  s                 34     -0.331334  6 Cl s          
-    30     -0.283522  6 Cl s                 26      0.235343  6 Cl s          
-     1     -0.185748  1 C  s                  2      0.183055  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.010382D-01
-              MO Center= -1.6D-01,  5.9D-01, -1.9D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.321227  1 C  px                 7      0.260142  1 C  px         
-    21      0.218694  4 H  s                 23     -0.212102  5 H  s          
-     5     -0.202249  1 C  pz                 9     -0.165020  1 C  pz         
-    22      0.163060  4 H  s                 24     -0.158939  5 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-5.942169D-01
-              MO Center=  5.9D-02,  7.4D-01,  2.4D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.317762  1 C  pz                 9      0.283484  1 C  pz         
-    19      0.230199  3 H  s                  3      0.187460  1 C  px         
-     7      0.166145  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.842946D-01
-              MO Center=  2.2D-01, -6.8D-01,  1.9D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.480842  6 Cl py                36      0.372819  6 Cl py         
-     8     -0.236469  1 C  py                28     -0.226633  6 Cl py         
-     4     -0.224887  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.333026D-01
-              MO Center=  3.3D-01, -1.0D+00,  2.9D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.511058  6 Cl pz                37      0.469052  6 Cl pz         
-    31      0.250055  6 Cl px                29     -0.236854  6 Cl pz         
-    35      0.229407  6 Cl px         
-
- Vector   15  Occ=2.000000D+00  E=-4.323462D-01
-              MO Center=  2.8D-01, -1.1D+00,  2.1D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.513879  6 Cl px                35      0.472528  6 Cl px         
-    33     -0.264899  6 Cl pz                37     -0.243653  6 Cl pz         
-    27     -0.238121  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.488131D-01
-              MO Center=  9.3D-01,  2.4D+00,  2.1D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.592379  2 F  px                12      0.470690  2 F  px         
-    18     -0.252705  2 F  pz                14     -0.201037  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.487214D-01
-              MO Center=  9.3D-01,  2.4D+00,  2.1D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.482595  2 F  py                18     -0.396757  2 F  pz         
-    13      0.384332  2 F  py                14     -0.314423  2 F  pz         
-    16     -0.156502  2 F  px         
-
- Vector   18  Occ=2.000000D+00  E=-3.295939D-01
-              MO Center=  8.4D-01,  2.2D+00,  1.9D+00, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.401573  2 F  pz                17      0.385931  2 F  py         
-    14      0.327917  2 F  pz                13      0.314565  2 F  py         
-    20     -0.315286  3 H  s                  6      0.307824  1 C  s          
-     9      0.213833  1 C  pz                16      0.181764  2 F  px         
-
- Vector   19  Occ=0.000000D+00  E= 1.651469D-01
-              MO Center=  7.3D-02, -3.5D-02,  7.9D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.877877  1 C  py                 6     -0.783501  1 C  s          
-    36      0.759901  6 Cl py                34      0.463546  6 Cl s          
-     4      0.343787  1 C  py                32      0.303644  6 Cl py         
-     7     -0.159869  1 C  px                35     -0.155480  6 Cl px         
-
- Vector   20  Occ=0.000000D+00  E= 3.091645D-01
-              MO Center= -3.8D-01,  7.8D-01, -4.7D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.962576  1 C  s                 24     -1.379973  5 H  s          
-    22     -1.353652  4 H  s                  9     -0.635033  1 C  pz         
-     7     -0.426266  1 C  px                 8      0.265422  1 C  py         
-    20     -0.189892  3 H  s                 30      0.176028  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.446590D-01
-              MO Center= -3.5D-01,  7.7D-01, -4.9D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.528012  4 H  s                 24     -1.500401  5 H  s          
-     7     -1.240658  1 C  px                 9      0.744354  1 C  pz         
-     3     -0.244175  1 C  px                 8     -0.165195  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.609534D-01
-              MO Center=  3.5D-01,  1.2D+00,  8.1D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.044150  3 H  s                  9     -1.081232  1 C  pz         
-     6     -0.903371  1 C  s                  7     -0.569080  1 C  px         
-     8     -0.527837  1 C  py                22     -0.316043  4 H  s          
-    24     -0.314365  5 H  s                 15     -0.270651  2 F  s          
-     5     -0.211918  1 C  pz                17      0.209480  2 F  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.303580D-01
-              MO Center=  4.0D-01, -1.6D+00,  3.0D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34     -1.714897  6 Cl s                 30      1.696769  6 Cl s          
-    32     -0.504475  6 Cl py                26     -0.379765  6 Cl s          
-    36      0.306934  6 Cl py                 8     -0.257274  1 C  py         
-    28      0.152655  6 Cl py         
-
- Vector   24  Occ=0.000000D+00  E= 8.092429D-01
-              MO Center=  3.0D-01, -1.1D+00,  2.5D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.070362  6 Cl pz                37     -0.987809  6 Cl pz         
-    31      0.390620  6 Cl px                35     -0.355931  6 Cl px         
-    29     -0.308624  6 Cl pz                36     -0.293470  6 Cl py         
-    32      0.277261  6 Cl py                 9     -0.224138  1 C  pz         
-    19      0.215489  3 H  s                  5      0.169375  1 C  pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.097129D-01
-              MO Center=  2.9D-01, -1.0D+00,  2.2D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.067533  6 Cl px                35     -0.984014  6 Cl px         
-    33     -0.432205  6 Cl pz                37      0.399000  6 Cl pz         
-    27     -0.307887  6 Cl px                 7     -0.263421  1 C  px         
-    23     -0.208088  5 H  s                 21      0.180431  4 H  s          
-    32      0.175854  6 Cl py                 3      0.174958  1 C  px         
-
- Vector   26  Occ=0.000000D+00  E= 8.644951D-01
-              MO Center=  2.0D-01, -7.2D-01,  1.6D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.521107  6 Cl py                34      1.336989  6 Cl s          
-     8      0.998040  1 C  py                32     -0.997388  6 Cl py         
-    30     -0.875123  6 Cl s                 35     -0.360979  6 Cl px         
-     6     -0.347766  1 C  s                  4     -0.308242  1 C  py         
-    28      0.276558  6 Cl py                37     -0.269528  6 Cl pz         
-
- Vector   27  Occ=0.000000D+00  E= 9.547353D-01
-              MO Center=  6.6D-02,  4.3D-01,  1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.266554  1 C  px                 9     -0.736726  1 C  pz         
-     3     -0.653596  1 C  px                35     -0.557073  6 Cl px         
-    23      0.473342  5 H  s                 21     -0.467578  4 H  s          
-     5      0.378775  1 C  pz                31      0.352016  6 Cl px         
-    37      0.326100  6 Cl pz                33     -0.206380  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.784241D-01
-              MO Center= -1.1D-01,  3.6D-01, -1.4D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.331635  1 C  pz                 7      0.744499  1 C  px         
-     5     -0.715306  1 C  pz                37     -0.539382  6 Cl pz         
-    19     -0.431627  3 H  s                  3     -0.412269  1 C  px         
-    33      0.327490  6 Cl pz                21      0.315215  4 H  s          
-    23      0.307345  5 H  s                 35     -0.301259  6 Cl px         
-
-
- center of mass
- --------------
- x =   0.76326713 y =   0.37546452 z =   1.31912960
-
- moments of inertia (a.u.)
- ------------------
-         802.833792486540         -81.435193698983         -72.792955796225
-         -81.435193698983         228.038365551730        -272.588409241397
-         -72.792955796225        -272.588409241397         650.529436755876
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.70   1.99  0.37  1.51  1.24  1.60
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.38
-    3 H    1     0.68   0.42  0.27
-    4 H    1     0.73   0.47  0.26
-    5 H    1     0.73   0.47  0.26
-    6 Cl  17    17.32   2.00  1.96  5.91  1.10  2.97  0.90  2.48
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.893068      0.000000     24.787635
-     1   0 1 0     -2.443884      0.000000     14.420080
-     1   0 0 1     -3.704533      0.000000     43.160695
-
-     2   2 0 0    -22.150031      0.000000     40.119219
-     2   1 1 0     -6.416248      0.000000     47.271951
-     2   1 0 1     -6.271949      0.000000     67.507708
-     2   0 2 0    -39.745343      0.000000    302.888224
-     2   0 1 1    -15.319288      0.000000    145.128169
-     2   0 0 2    -33.060845      0.000000    150.111387
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.130182   1.275411  -0.012499   -0.003212  -0.001725  -0.007233
-   2 F       1.760654   4.592621   3.951562    0.002279   0.007972   0.006244
-   3 H       0.691955   2.308247   1.606732    0.002025  -0.001946   0.002317
-   4 H       0.733630   1.679916  -1.805174    0.000499   0.000239  -0.000209
-   5 H      -2.160578   1.303572  -0.091181   -0.001038  -0.000046   0.000410
-   6 Cl      0.615167  -2.344571   0.468309   -0.000553  -0.004495  -0.001528
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     9
- neb: final energy  -595.65234212991936     
- neb: sum0a,sum0b,sum0,sum0_old=   4.0715202876834139E-002   3.5540342243248535E-002   3.5540342243248535E-002   4.0715202876834139E-002                    1 T  0.10000000000000002     
- neb: imax,Gmax=                  114   8.0565295126706987E-002
-
- neb: Path Energy #                    1
- neb: ----------------------------
- neb:                     1  -595.76264208007558     
- neb:                     2  -595.75760960201887     
- neb:                     3  -595.73214158630037     
- neb:                     4  -595.68329188608948     
- neb:                     5  -595.64557845983893     
- neb:                     6  -595.63861922487683     
- neb:                     7  -595.64527906887520     
- neb:                     8  -595.65093248999187     
- neb:                     9  -595.65234212991936     
- neb:                    10  -595.64653344787507     
-
-
- XYZ FILE for bead_list:bead_list                                         
- ------------------------------------------
-                    6
- energy=  -595.76264208007558     
-C          -0.129967    1.217025    0.011417
-F          -0.349175    2.621331   -0.010145
-H           0.429645    0.964579    0.895286
-H           0.422060    0.933614   -0.867230
-H          -1.081276    0.715716    0.024032
-Cl          0.244232   -1.971061   -0.001723
-                    6
- energy=  -595.75760960201887     
-C          -0.129425    1.216610    0.012103
-F          -0.224754    2.625459    0.194724
-H           0.426744    0.945621    0.887458
-H           0.408448    0.927648   -0.889970
-H          -1.095104    0.716704   -0.007864
-Cl          0.311271   -1.805048    0.157467
-                    6
- energy=  -595.73214158630037     
-C          -0.127158    1.176278    0.012064
-F          -0.074941    2.640294    0.464134
-H           0.428049    0.944843    0.887539
-H           0.399404    0.927431   -0.923056
-H          -1.120163    0.713313   -0.027219
-Cl          0.328938   -1.672603    0.189747
-                    6
- energy=  -595.68329188608948     
-C          -0.111981    1.051151    0.001827
-F           0.052105    2.691442    0.692163
-H           0.425329    0.998717    0.899314
-H           0.408308    0.912823   -0.942893
-H          -1.140000    0.697323   -0.031283
-Cl          0.320678   -1.605352    0.185220
-                    6
- energy=  -595.64557845983893     
-C          -0.096866    0.903684   -0.008933
-F           0.165763    2.739562    0.898195
-H           0.414556    1.080907    0.899100
-H           0.414403    0.905181   -0.952538
-H          -1.149387    0.689195   -0.031584
-Cl          0.310770   -1.538477    0.179365
-                    6
- energy=  -595.63861922487683     
-C          -0.080776    0.779760   -0.012136
-F           0.302566    2.742532    1.132196
-H           0.399069    1.159122    0.890445
-H           0.414551    0.903125   -0.953637
-H          -1.149701    0.688785   -0.031855
-Cl          0.301176   -1.452317    0.171987
-                    6
- energy=  -595.64527906887520     
-C          -0.073848    0.704723   -0.011202
-F           0.485173    2.687611    1.414339
-H           0.385308    1.206835    0.875962
-H           0.405284    0.894607   -0.952920
-H          -1.149314    0.688273   -0.032474
-Cl          0.289957   -1.370526    0.176857
-                    6
- energy=  -595.65093248999187     
-C          -0.068954    0.674852   -0.006951
-F           0.704692    2.572371    1.743017
-H           0.375949    1.220972    0.864640
-H           0.397082    0.891712   -0.951979
-H          -1.144670    0.687635   -0.039012
-Cl          0.296497   -1.300052    0.200378
-                    6
- energy=  -595.65234212991936     
-C          -0.068889    0.674918   -0.006614
-F           0.931697    2.430309    2.091076
-H           0.366167    1.221471    0.850246
-H           0.388220    0.888973   -0.955257
-H          -1.143328    0.689820   -0.048251
-Cl          0.325532   -1.240693    0.247819
-                    6
- energy=  -595.64653344787507     
-C          -0.070309    0.672750   -0.008802
-F           1.170357    2.324796    2.451155
-H           0.361034    1.219690    0.837745
-H           0.388108    0.888905   -0.955178
-H          -1.143740    0.692089   -0.050320
-Cl          0.362171   -1.189840    0.319491
-
-@neb  
-@neb NEB Method
-@neb algorithm      =         3 (QN Fixed Point - Damped Verlet)
-@neb maxiter        =        10
-@neb nbeads         =        10
-@neb nhist          =        10
-@neb natoms         =         6
-@neb stepsize       = 0.100E+00
-@neb trust          = 0.100E+00
-@neb kbeads         = 0.100E+01
-@neb Gmax tolerance = 0.450E-03
-@neb Grms tolerance = 0.300E-03
-@neb Xmax tolerance = 0.180E-03
-@neb Xrms tolerance = 0.120E-03
-@neb  
-
-@neb Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
-@neb ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb    1    -595.676257    -595.645578    -595.762642    -595.638619  0.08057  0.01405  0.00150  0.00032    296.2
-                                                                    
-
- it,converged=                    1 F
- neb: iteration #                    2
- neb: using fixed point
- neb: |<s|s>|,<g|s>=   7.0154960474086731E-002  0.12629214698818084     
- neb: taking fixed point step, running internal beads
- neb: running bead                     2
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.24259689    2.29735783    0.02704045     2.000
-     2   -0.42882752    4.96207263    0.36125364     1.720
-     3    0.80816287    1.78076935    1.67650820     1.300
-     4    0.77108118    1.75812398   -1.67920451     1.300
-     5   -2.06818501    1.35943595   -0.01353544     1.300
-     6    0.58858929   -3.41362166    0.29761285     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   171 )     171
-    2 (     23,   358 )     358
-    3 (     10,   132 )     132
-    4 (     10,   144 )     144
-    5 (     14,   138 )     138
-    6 (     28,   507 )     507
- number of -cosmo- surface points =      105
- molecular surface =     89.799 angstrom**2
- molecular volume  =     55.417 angstrom**3
- G(cav/disp)       =      1.309 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     296.2s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     296.2s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 105
-rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 105
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.820D+04 #integrals = 1.682D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7581782890  1.16D-02  4.39D-03    290.7
-                 2     -595.7581876588  1.63D-04  5.61D-05    290.7
-                 3     -595.7581871147  1.60D-05  6.47D-06    290.8
-                 4     -595.7581871868  2.26D-06  8.49D-07    290.9
-                 5     -595.7581872083  4.69D-07  1.51D-07    290.9
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7581872083
- (electrostatic) solvation energy =       595.7581872083 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.758187208270
-      One-electron energy =  -1003.201164058289
-      Two-electron energy =    319.033518114066
- Nuclear repulsion energy =     81.870286276639
-             COSMO energy =      6.539172459314
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9723
-    2  -26.1081
-    3  -11.2215
-    4  -10.3613
-    5   -7.8241
-    6   -7.8241
-    7   -7.8241
-    8   -1.5362
-    9   -0.9470
-   10   -0.9235
-   11   -0.6622
-   12   -0.6529
-   13   -0.6205
-   14   -0.5029
-   15   -0.5022
-   16   -0.3627
-   17   -0.3625
-   18   -0.3591
-   19    0.3035
-   20    0.3437
-   21    0.3648
-   22    0.3872
-   23    0.7438
-   24    0.8684
-   25    0.8727
-   26    0.8827
-   27    0.9588
-   28    0.9623
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    9  Occ=2.000000D+00  E=-9.470146D-01
-              MO Center=  2.0D-01, -1.0D+00,  1.3D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.482920  6 Cl s                 30      0.478512  6 Cl s          
-    26     -0.400444  6 Cl s                  6      0.276067  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.234934D-01
-              MO Center= -1.5D-02,  5.1D-01,  6.8D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.500486  1 C  s                 34     -0.294424  6 Cl s          
-    30     -0.279141  6 Cl s                 15     -0.246262  2 F  s          
-    26      0.236561  6 Cl s                  2      0.183909  1 C  s          
-     1     -0.173454  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.621760D-01
-              MO Center= -1.7D-01,  1.9D+00,  1.3D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.332499  2 F  pz                14      0.309167  2 F  pz         
-     5      0.224573  1 C  pz                16      0.223092  2 F  px         
-     9      0.209493  1 C  pz                12      0.206720  2 F  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.528844D-01
-              MO Center= -2.1D-01,  2.0D+00,  5.7D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.364912  2 F  px                12      0.338432  2 F  px         
-    18     -0.225143  2 F  pz                 7      0.219655  1 C  px         
-     3      0.212480  1 C  px                14     -0.208732  2 F  pz         
-
- Vector   13  Occ=2.000000D+00  E=-6.204750D-01
-              MO Center= -1.7D-01,  2.1D+00,  1.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.465314  2 F  py                13      0.392359  2 F  py         
-     4     -0.266657  1 C  py                18      0.166040  2 F  pz         
-
- Vector   14  Occ=2.000000D+00  E=-5.028642D-01
-              MO Center= -2.5D-01,  1.7D+00,  2.0D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.405723  2 F  px                12      0.340096  2 F  px         
-     3     -0.286324  1 C  px                24      0.225248  5 H  s          
-    23      0.204947  5 H  s                 19     -0.185122  3 H  s          
-    20     -0.176362  3 H  s                 18      0.159377  2 F  pz         
-     7     -0.155964  1 C  px         
-
- Vector   15  Occ=2.000000D+00  E=-5.021952D-01
-              MO Center= -4.5D-02,  1.7D+00, -2.9D-02, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.394314  2 F  pz                14      0.330648  2 F  pz         
-     5     -0.283960  1 C  pz                22      0.245309  4 H  s          
-    21      0.222649  4 H  s                  9     -0.157194  1 C  pz         
-
- Vector   16  Occ=2.000000D+00  E=-3.626818D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.580365  6 Cl pz                33      0.549143  6 Cl pz         
-    29     -0.262879  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.625020D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.581315  6 Cl px                31      0.550425  6 Cl px         
-    27     -0.263450  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.590559D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.6D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.575474  6 Cl py                32      0.552672  6 Cl py         
-    28     -0.263673  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 3.035241D-01
-              MO Center= -4.6D-02,  9.8D-01,  8.7D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.849838  1 C  s                 20     -1.155907  3 H  s          
-    22     -0.959415  4 H  s                 24     -0.949318  5 H  s          
-     8     -0.894329  1 C  py                15      0.271928  2 F  s          
-     4     -0.210807  1 C  py                 7      0.171270  1 C  px         
-
- Vector   20  Occ=0.000000D+00  E= 3.436971D-01
-              MO Center= -2.0D-01,  1.0D+00, -2.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.059819  1 C  s                 22     -1.011973  4 H  s          
-    24     -0.897378  5 H  s                  9     -0.826800  1 C  pz         
-    20      0.782552  3 H  s                  7     -0.474699  1 C  px         
-    15     -0.409822  2 F  s                  8      0.360379  1 C  py         
-    17      0.344580  2 F  py                 5     -0.182816  1 C  pz         
-
- Vector   21  Occ=0.000000D+00  E= 3.647746D-01
-              MO Center= -3.7D-01,  8.4D-01, -3.7D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.510997  5 H  s                 22      1.413227  4 H  s          
-     7     -1.193655  1 C  px                 9      0.642358  1 C  pz         
-     3     -0.284899  1 C  px                 8     -0.159003  1 C  py         
-    16      0.157036  2 F  px                 5      0.154465  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.872125D-01
-              MO Center=  2.3D-01,  1.1D+00,  5.9D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.559001  3 H  s                  9     -0.952090  1 C  pz         
-     6     -0.874433  1 C  s                  8     -0.615591  1 C  py         
-    15      0.524091  2 F  s                  7     -0.460440  1 C  px         
-    22     -0.412351  4 H  s                 17     -0.407365  2 F  py         
-    24     -0.387579  5 H  s                  5     -0.207162  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.438454D-01
-              MO Center=  2.9D-01, -1.7D+00,  1.4D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.744846  6 Cl s                 34     -1.609156  6 Cl s          
-    26     -0.416540  6 Cl s                  6     -0.398429  1 C  s          
-     4     -0.259292  1 C  py                32     -0.198185  6 Cl py         
-    20      0.187828  3 H  s                 36      0.178265  6 Cl py         
-     8      0.150107  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.684156D-01
-              MO Center=  2.6D-01, -1.5D+00,  1.6D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.826095  6 Cl pz                31      0.819027  6 Cl px         
-    37      0.763412  6 Cl pz                35     -0.757227  6 Cl px         
-     9      0.360878  1 C  pz                 7     -0.351946  1 C  px         
-    21      0.247453  4 H  s                 29      0.240107  6 Cl pz         
-    27     -0.238026  6 Cl px                23     -0.164705  5 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.727147D-01
-              MO Center=  2.8D-01, -1.5D+00,  1.4D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.846910  6 Cl px                33      0.813685  6 Cl pz         
-    35     -0.784528  6 Cl px                37     -0.754764  6 Cl pz         
-     9     -0.350096  1 C  pz                 7     -0.333984  1 C  px         
-    27     -0.245977  6 Cl px                29     -0.236262  6 Cl pz         
-    23     -0.198021  5 H  s                 19      0.177162  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 8.826557D-01
-              MO Center=  1.8D-01, -9.6D-01,  1.1D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.026824  6 Cl py                36     -0.924128  6 Cl py         
-     4     -0.504377  1 C  py                 8      0.379355  1 C  py         
-     6     -0.341686  1 C  s                 28     -0.299947  6 Cl py         
-    33      0.229938  6 Cl pz                20      0.218689  3 H  s          
-    37     -0.217822  6 Cl pz                19      0.171083  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.587540D-01
-              MO Center= -1.7D-01,  1.0D+00, -1.0D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.236883  1 C  pz                 7      0.734942  1 C  px         
-     5     -0.657300  1 C  pz                19     -0.516355  3 H  s          
-     3     -0.396383  1 C  px                37     -0.320926  6 Cl pz         
-    33      0.319232  6 Cl pz                23      0.279449  5 H  s          
-    21      0.266306  4 H  s                 20     -0.180577  3 H  s          
-
- Vector   28  Occ=0.000000D+00  E= 9.623451D-01
-              MO Center= -4.1D-02,  9.5D-01,  1.3D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.147105  1 C  px                 9     -0.683179  1 C  pz         
-     3     -0.636864  1 C  px                21     -0.466226  4 H  s          
-    23      0.460128  5 H  s                  5      0.381298  1 C  pz         
-    35     -0.350011  6 Cl px                31      0.346951  6 Cl px         
-    37      0.219719  6 Cl pz                33     -0.218232  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.13090635 y =   0.10734732 z =   0.25479580
-
- moments of inertia (a.u.)
- ------------------
-         952.761256457740         118.360699987689          -0.891316449853
-         118.360699987689          27.481652584656           2.596880846021
-          -0.891316449853           2.596880846021         966.680578026939
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.19   1.99  0.38  1.54  1.02  1.26
-    2 F    9     9.46   1.98  0.44  2.46  1.55  3.02
-    3 H    1     0.78   0.49  0.28
-    4 H    1     0.79   0.48  0.31
-    5 H    1     0.79   0.48  0.31
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.14
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.493885      0.000000      4.202048
-     1   0 1 0      2.244514      0.000000      5.309562
-     1   0 0 1     -0.421920      0.000000      8.456712
-
-     2   2 0 0    -20.572830      0.000000     13.422674
-     2   1 1 0      2.758930      0.000000    -56.668367
-     2   1 0 1     -0.066995      0.000000      1.632403
-     2   0 2 0    -40.203083      0.000000    459.474624
-     2   0 1 1      0.390062      0.000000     -0.750285
-     2   0 0 2    -20.251576      0.000000      8.315264
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.242597   2.297358   0.027040   -0.000872   0.007848  -0.008458
-   2 F      -0.428828   4.962073   0.361254    0.010539  -0.002063   0.017060
-   3 H       0.808163   1.780769   1.676508   -0.007868   0.010293   0.000415
-   4 H       0.771081   1.758124  -1.679205    0.001531  -0.011780  -0.006115
-   5 H      -2.068185   1.359436  -0.013535   -0.002711  -0.011420  -0.003277
-   6 Cl      0.588589  -3.413622   0.297613   -0.000619   0.007123   0.000375
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     2
- neb: final energy  -595.75818720826965     
- neb: running bead                     3
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.23309760    2.22650616    0.03223826     2.000
-     2   -0.14456483    4.98345683    0.87092433     1.720
-     3    0.81010899    1.77397068    1.67603826     1.300
-     4    0.75343278    1.76116280   -1.73857928     1.300
-     5   -2.11496982    1.35623246   -0.04861758     1.300
-     6    0.62163392   -3.16294699    0.35791437     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     18,   169 )     169
-    2 (     24,   368 )     368
-    3 (     10,   123 )     123
-    4 (     10,   149 )     149
-    5 (     14,   140 )     140
-    6 (     28,   501 )     501
- number of -cosmo- surface points =      104
- molecular surface =     89.662 angstrom**2
- molecular volume  =     55.278 angstrom**3
- G(cav/disp)       =      1.308 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     297.2s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     297.2s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 104
-rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 104
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.907D+04 #integrals = 1.732D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7337733494  2.37D-02  5.58D-03    291.6
-                 2     -595.7338119256  4.22D-04  1.76D-04    291.6
-                 3     -595.7338119792  4.58D-05  1.76D-05    291.7
-                 4     -595.7338118863  5.83D-06  1.78D-06    291.8
-                 5     -595.7338119094  1.27D-06  4.22D-07    291.9
-                 6     -595.7338118484  6.45D-07  2.25D-07    291.9
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7338118484
- (electrostatic) solvation energy =       595.7338118484 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.733811848447
-      One-electron energy =  -1004.367027138818
-      Two-electron energy =    319.753953061421
- Nuclear repulsion energy =     82.284210952935
-             COSMO energy =      6.595051276016
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9721
-    2  -26.0869
-    3  -11.2283
-    4  -10.3611
-    5   -7.8239
-    6   -7.8239
-    7   -7.8239
-    8   -1.4951
-    9   -0.9509
-   10   -0.9190
-   11   -0.6502
-   12   -0.6249
-   13   -0.5803
-   14   -0.5075
-   15   -0.4991
-   16   -0.3628
-   17   -0.3626
-   18   -0.3571
-   19    0.2811
-   20    0.3084
-   21    0.3579
-   22    0.3837
-   23    0.7431
+    1 -103.9784
+    2  -25.7460
+    3  -11.4115
+    4  -10.3680
+    5   -7.8309
+    6   -7.8309
+    7   -7.8309
+    8   -1.1941
+    9   -0.9468
+   10   -0.8928
+   11   -0.5264
+   12   -0.3690
+   13   -0.3690
+   14   -0.3690
+   15   -0.3136
+   16   -0.3030
+   17   -0.3030
+   18   -0.3030
+   19   -0.1083
+   20   -0.0226
+   21    0.0048
+   22    0.2555
+   23    0.7294
    24    0.8660
-   25    0.8740
-   26    0.8986
-   27    0.9610
-   28    0.9685
+   25    0.8661
+   26    0.8661
+   27    0.8753
+   28    0.9116
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.495087D+00
-              MO Center= -7.8D-02,  2.5D+00,  4.3D-01, r^2= 4.2D-01
+ Vector    8  Occ=2.000000D+00  E=-1.194090D+00
+              MO Center=  1.6D+00,  7.4D+00,  3.8D+00, r^2= 3.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.781705  2 F  s                 10     -0.246415  2 F  s          
-    11      0.234973  2 F  s          
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-9.508602D-01
-              MO Center=  2.1D-01, -8.7D-01,  1.5D-01, r^2= 2.5D+00
+ Vector    9  Occ=2.000000D+00  E=-9.468453D-01
+              MO Center=  1.5D+00, -4.1D+00,  2.0D+00, r^2= 8.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.468618  6 Cl s                 34      0.470384  6 Cl s          
-    26     -0.391751  6 Cl s                  6      0.295695  1 C  s          
+    34      0.565320  6 Cl s                 30      0.554580  6 Cl s          
+    26     -0.465336  6 Cl s          
 
- Vector   10  Occ=2.000000D+00  E=-9.189972D-01
-              MO Center=  2.2D-02,  4.0D-01,  1.0D-01, r^2= 3.0D+00
+ Vector   10  Occ=2.000000D+00  E=-8.927896D-01
+              MO Center= -6.7D-02,  4.6D-01, -9.9D-01, r^2= 8.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.504418  1 C  s                 34     -0.315419  6 Cl s          
-    30     -0.294436  6 Cl s                 26      0.250541  6 Cl s          
-    15     -0.215859  2 F  s                  2      0.182430  1 C  s          
-     1     -0.172760  1 C  s          
+     6      0.618650  1 C  s                  2      0.262894  1 C  s          
+     1     -0.210693  1 C  s                 21      0.209309  4 H  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.501980D-01
-              MO Center= -9.5D-02,  1.8D+00,  2.2D-01, r^2= 1.5D+00
+ Vector   11  Occ=2.000000D+00  E=-5.263979D-01
+              MO Center= -3.2D-01,  3.9D-01, -5.7D-01, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.253197  1 C  pz                17     -0.236858  2 F  py         
-    18      0.227850  2 F  pz                14      0.211997  2 F  pz         
-    13     -0.210556  2 F  py                 9      0.207120  1 C  pz         
-    16      0.175071  2 F  px                12      0.161465  2 F  px         
-    19      0.160039  3 H  s          
+     6      0.469064  1 C  s                  5      0.375721  1 C  pz         
+     9      0.311980  1 C  pz                21     -0.216589  4 H  s          
+     3     -0.215182  1 C  px                22     -0.210962  4 H  s          
+     7     -0.177133  1 C  px         
 
- Vector   12  Occ=2.000000D+00  E=-6.249089D-01
-              MO Center= -1.3D-01,  1.9D+00,  1.6D-01, r^2= 1.5D+00
+ Vector   12  Occ=2.000000D+00  E=-3.690037D-01
+              MO Center=  1.5D+00, -4.1D+00,  2.0D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.345818  2 F  px                12      0.317376  2 F  px         
-     7      0.238233  1 C  px                 3      0.228523  1 C  px         
-    18     -0.207820  2 F  pz                14     -0.190738  2 F  pz         
+    36      0.526949  6 Cl py                32      0.499468  6 Cl py         
+    37     -0.242275  6 Cl pz                28     -0.239013  6 Cl py         
+    33     -0.229640  6 Cl pz         
 
- Vector   13  Occ=2.000000D+00  E=-5.803350D-01
-              MO Center= -7.0D-02,  2.2D+00,  3.7D-01, r^2= 1.3D+00
+ Vector   13  Occ=2.000000D+00  E=-3.689868D-01
+              MO Center=  1.5D+00, -4.1D+00,  2.0D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.353304  2 F  py                18      0.342168  2 F  pz         
-    13      0.294118  2 F  py                14      0.294884  2 F  pz         
-     4     -0.231159  1 C  py                 8     -0.167458  1 C  py         
+    37      0.445281  6 Cl pz                33      0.422098  6 Cl pz         
+    35     -0.335813  6 Cl px                31     -0.318328  6 Cl px         
+    29     -0.201985  6 Cl pz                36      0.168771  6 Cl py         
+    32      0.159984  6 Cl py                27      0.152328  6 Cl px         
 
- Vector   14  Occ=2.000000D+00  E=-5.075134D-01
-              MO Center= -1.8D-01,  1.7D+00,  8.2D-02, r^2= 1.8D+00
+ Vector   14  Occ=2.000000D+00  E=-3.689837D-01
+              MO Center=  1.5D+00, -4.1D+00,  2.0D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.397759  2 F  px                12      0.336458  2 F  px         
-     3     -0.255210  1 C  px                24      0.215650  5 H  s          
-    18     -0.209026  2 F  pz                22     -0.208237  4 H  s          
-    23      0.191902  5 H  s                 21     -0.184020  4 H  s          
-    14     -0.176607  2 F  pz         
+    35      0.472834  6 Cl px                31      0.448225  6 Cl px         
+    37      0.287332  6 Cl pz                33      0.272377  6 Cl pz         
+    27     -0.214486  6 Cl px                36      0.182734  6 Cl py         
+    32      0.173223  6 Cl py         
 
- Vector   15  Occ=2.000000D+00  E=-4.991139D-01
-              MO Center=  1.2D-02,  1.8D+00,  3.8D-01, r^2= 1.6D+00
+ Vector   15  Occ=2.000000D+00  E=-3.135719D-01
+              MO Center= -1.7D+00, -4.6D-02, -1.8D+00, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.322154  2 F  pz                17     -0.281055  2 F  py         
-    14      0.274482  2 F  pz                 5     -0.242983  1 C  pz         
-    13     -0.231700  2 F  py                19     -0.219601  3 H  s          
-    16      0.206012  2 F  px                12      0.174648  2 F  px         
-    20     -0.172905  3 H  s                  9     -0.154162  1 C  pz         
+    24      0.661430  5 H  s                  7     -0.256811  1 C  px         
+    23      0.206364  5 H  s                  9     -0.185711  1 C  pz         
+     3     -0.169429  1 C  px         
 
- Vector   16  Occ=2.000000D+00  E=-3.628129D-01
-              MO Center=  3.3D-01, -1.7D+00,  1.9D-01, r^2= 1.3D+00
+ Vector   16  Occ=2.000000D+00  E=-3.029814D-01
+              MO Center=  1.6D+00,  7.4D+00,  3.8D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.537190  6 Cl pz                33      0.508284  6 Cl pz         
-    29     -0.243325  6 Cl pz                35      0.214011  6 Cl px         
-    31      0.202564  6 Cl px         
+    17      0.526158  2 F  py                13      0.406253  2 F  py         
+    18      0.357617  2 F  pz                14      0.276120  2 F  pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.625875D-01
-              MO Center=  3.3D-01, -1.7D+00,  1.9D-01, r^2= 1.3D+00
+ Vector   17  Occ=2.000000D+00  E=-3.029736D-01
+              MO Center=  1.6D+00,  7.4D+00,  3.8D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.540827  6 Cl px                31      0.511836  6 Cl px         
-    27     -0.244995  6 Cl px                37     -0.209657  6 Cl pz         
-    33     -0.198351  6 Cl pz         
+    18     -0.444525  2 F  pz                16      0.441608  2 F  px         
+    14     -0.343227  2 F  pz                12      0.340975  2 F  px         
+    17      0.181251  2 F  py         
 
- Vector   18  Occ=2.000000D+00  E=-3.570947D-01
-              MO Center=  3.2D-01, -1.6D+00,  2.0D-01, r^2= 1.6D+00
+ Vector   18  Occ=2.000000D+00  E=-3.029735D-01
+              MO Center=  1.6D+00,  7.4D+00,  3.8D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.572531  6 Cl py                32      0.546948  6 Cl py         
-    28     -0.261014  6 Cl py         
+    16      0.457942  2 F  px                12      0.353587  2 F  px         
+    17     -0.340264  2 F  py                18      0.316197  2 F  pz         
+    13     -0.262726  2 F  py                14      0.244143  2 F  pz         
 
- Vector   19  Occ=0.000000D+00  E= 2.810717D-01
-              MO Center= -4.4D-02,  1.4D+00,  2.0D-01, r^2= 2.0D+00
+ Vector   19  Occ=0.000000D+00  E=-1.083442D-01
+              MO Center=  2.3D-01,  2.5D+00,  6.8D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.967129  3 H  s                  8      0.865709  1 C  py         
-    15     -0.443264  2 F  s                 17      0.379250  2 F  py         
-     6     -0.376224  1 C  s                  9     -0.363839  1 C  pz         
-     4      0.339627  1 C  py                 7     -0.323944  1 C  px         
-    13      0.212452  2 F  py                18      0.165402  2 F  pz         
+    20      0.690893  3 H  s                 19      0.338117  3 H  s          
+    24      0.183397  5 H  s          
 
- Vector   20  Occ=0.000000D+00  E= 3.083978D-01
-              MO Center= -2.7D-01,  8.1D-01, -3.7D-01, r^2= 3.0D+00
+ Vector   20  Occ=0.000000D+00  E=-2.263423D-02
+              MO Center= -7.7D-01,  3.4D-01, -1.0D+00, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.118631  1 C  s                 22     -1.271232  4 H  s          
-    24     -1.230807  5 H  s                 20     -0.564183  3 H  s          
-     9     -0.357580  1 C  pz                 8     -0.331673  1 C  py         
-     1     -0.169610  1 C  s                 30      0.155348  6 Cl s          
+     7      0.467204  1 C  px                24      0.449289  5 H  s          
+     3      0.337583  1 C  px                 9      0.305239  1 C  pz         
+     5      0.222512  1 C  pz                20     -0.176619  3 H  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.578897D-01
-              MO Center= -3.6D-01,  8.5D-01, -4.0D-01, r^2= 2.6D+00
+ Vector   21  Occ=0.000000D+00  E= 4.823999D-03
+              MO Center= -2.6D-01,  4.5D-01, -6.0D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.450586  5 H  s                 22      1.407161  4 H  s          
-     7     -1.148430  1 C  px                 9      0.662904  1 C  pz         
-     3     -0.280053  1 C  px                 5      0.163120  1 C  pz         
-     8     -0.156147  1 C  py         
+     8      0.645062  1 C  py                 4      0.418152  1 C  py         
+     7     -0.224688  1 C  px         
 
- Vector   22  Occ=0.000000D+00  E= 3.837472D-01
-              MO Center=  2.7D-01,  1.0D+00,  6.4D-01, r^2= 2.3D+00
+ Vector   22  Occ=0.000000D+00  E= 2.555255D-01
+              MO Center=  2.9D-01,  5.8D-01, -1.6D+00, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.836596  3 H  s                  9     -1.194182  1 C  pz         
-     6     -0.663653  1 C  s                  7     -0.652282  1 C  px         
-    24     -0.608864  5 H  s                 22     -0.600599  4 H  s          
-     8     -0.406400  1 C  py                15      0.347756  2 F  s          
-    17     -0.300671  2 F  py                 5     -0.243692  1 C  pz         
+    22      1.694870  4 H  s                  6     -1.035286  1 C  s          
+     9      0.792282  1 C  pz                 7     -0.488901  1 C  px         
+     5      0.266460  1 C  pz                 3     -0.167273  1 C  px         
+     8     -0.160408  1 C  py         
 
- Vector   23  Occ=0.000000D+00  E= 7.430654D-01
-              MO Center=  3.1D-01, -1.6D+00,  1.7D-01, r^2= 2.6D+00
+ Vector   23  Occ=0.000000D+00  E= 7.294360D-01
+              MO Center=  1.5D+00, -4.1D+00,  2.0D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.740570  6 Cl s                 34     -1.597930  6 Cl s          
-    26     -0.417172  6 Cl s                  6     -0.335794  1 C  s          
-     4     -0.251777  1 C  py                32     -0.218900  6 Cl py         
-    36      0.208272  6 Cl py                 8      0.178466  1 C  py         
-    20      0.178763  3 H  s          
+    30      1.861934  6 Cl s                 34     -1.717219  6 Cl s          
+    26     -0.444492  6 Cl s          
 
- Vector   24  Occ=0.000000D+00  E= 8.659848D-01
-              MO Center=  2.7D-01, -1.3D+00,  1.9D-01, r^2= 2.9D+00
+ Vector   24  Occ=0.000000D+00  E= 8.659623D-01
+              MO Center=  1.5D+00, -4.1D+00,  2.0D+00, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.909766  6 Cl px                35     -0.836636  6 Cl px         
-    33     -0.702206  6 Cl pz                37      0.645780  6 Cl pz         
-     7     -0.408147  1 C  px                 9      0.329129  1 C  pz         
-    27     -0.264739  6 Cl px                21      0.248725  4 H  s          
-    23     -0.206343  5 H  s                 29      0.204341  6 Cl pz         
+    32      1.026729  6 Cl py                36     -0.953745  6 Cl py         
+    33     -0.600922  6 Cl pz                37      0.558207  6 Cl pz         
+    31     -0.365537  6 Cl px                35      0.339555  6 Cl px         
+    28     -0.297974  6 Cl py                29      0.174397  6 Cl pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.740061D-01
-              MO Center=  2.8D-01, -1.4D+00,  1.5D-01, r^2= 2.7D+00
+ Vector   25  Occ=0.000000D+00  E= 8.661351D-01
+              MO Center=  1.5D+00, -4.1D+00,  2.0D+00, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.931442  6 Cl pz                37     -0.864191  6 Cl pz         
-    31      0.720350  6 Cl px                35     -0.667279  6 Cl px         
-     9     -0.480619  1 C  pz                 7     -0.344480  1 C  px         
-    29     -0.270447  6 Cl pz                20      0.251078  3 H  s          
-    27     -0.209216  6 Cl px                19      0.203713  3 H  s          
+    33      0.955856  6 Cl pz                37     -0.887985  6 Cl pz         
+    31     -0.747969  6 Cl px                35      0.694859  6 Cl px         
+    32      0.293485  6 Cl py                29     -0.277398  6 Cl pz         
+    36     -0.272646  6 Cl py                27      0.217067  6 Cl px         
 
- Vector   26  Occ=0.000000D+00  E= 8.986331D-01
-              MO Center=  2.2D-01, -9.9D-01,  1.5D-01, r^2= 3.1D+00
+ Vector   26  Occ=0.000000D+00  E= 8.661400D-01
+              MO Center=  1.5D+00, -4.1D+00,  2.0D+00, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.077799  6 Cl py                36     -0.968668  6 Cl py         
-     4     -0.456606  1 C  py                 8      0.348069  1 C  py         
-    28     -0.314386  6 Cl py                 6     -0.267557  1 C  s          
-    20      0.185256  3 H  s                 19      0.166032  3 H  s          
+    31      0.929993  6 Cl px                35     -0.863961  6 Cl px         
+    32      0.642629  6 Cl py                36     -0.596999  6 Cl py         
+    33      0.530343  6 Cl pz                37     -0.492688  6 Cl pz         
+    27     -0.269892  6 Cl px                28     -0.186497  6 Cl py         
+    29     -0.153910  6 Cl pz         
 
- Vector   27  Occ=0.000000D+00  E= 9.610216D-01
-              MO Center= -1.5D-01,  9.3D-01, -1.3D-01, r^2= 2.7D+00
+ Vector   27  Occ=0.000000D+00  E= 8.753416D-01
+              MO Center= -6.7D-02,  1.2D+00, -1.2D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.211544  1 C  pz                 7      0.860697  1 C  px         
-     5     -0.624277  1 C  pz                19     -0.475790  3 H  s          
-     3     -0.467792  1 C  px                37     -0.328523  6 Cl pz         
-    23      0.321916  5 H  s                 33      0.321398  6 Cl pz         
-    21      0.226765  4 H  s                 35     -0.224223  6 Cl px         
+     4      0.755420  1 C  py                19      0.677396  3 H  s          
+     8     -0.618118  1 C  py                20     -0.501641  3 H  s          
+     5      0.449309  1 C  pz                 9     -0.422074  1 C  pz         
 
- Vector   28  Occ=0.000000D+00  E= 9.685496D-01
-              MO Center= -4.9D-02,  8.5D-01,  1.4D-01, r^2= 3.0D+00
+ Vector   28  Occ=0.000000D+00  E= 9.116354D-01
+              MO Center= -3.2D-01,  3.8D-01, -6.7D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.024830  1 C  px                 9     -0.774356  1 C  pz         
-     3     -0.592004  1 C  px                21     -0.483922  4 H  s          
-     5      0.440387  1 C  pz                23      0.426394  5 H  s          
-    35     -0.385129  6 Cl px                31      0.373630  6 Cl px         
-    37      0.280419  6 Cl pz                33     -0.272879  6 Cl pz         
+     3      0.902437  1 C  px                 7     -0.828692  1 C  px         
+     4     -0.439727  1 C  py                 8      0.374745  1 C  py         
+     5      0.364919  1 C  pz                 9     -0.282020  1 C  pz         
+    23     -0.181818  5 H  s          
 
 
  center of mass
  --------------
- x =   0.22667408 y =   0.22786834 z =   0.42522895
+ x =   2.16445827 y =   0.14194699 z =   3.61492829
 
  moments of inertia (a.u.)
  ------------------
-         898.023247620039          92.339246384660           1.199919755544
-          92.339246384660          29.066257194919         -36.890714421714
-           1.199919755544         -36.890714421714         902.474634365918
+        6481.982372513650         -15.581684092298        -287.821401685965
+         -15.581684092298         806.860332993889        -845.005742837261
+        -287.821401685965        -845.005742837261        6009.795564281825
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.24   1.99  0.38  1.50  1.05  1.32
-    2 F    9     9.46   1.98  0.44  2.44  1.55  3.04
-    3 H    1     0.76   0.50  0.26
-    4 H    1     0.78   0.47  0.31
-    5 H    1     0.78   0.47  0.31
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.13
+    1 C    6     5.87   1.99  0.52  0.90  1.41  1.05
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.03   0.01  0.02
+    4 H    1     0.69   0.44  0.25
+    5 H    1     1.41   0.27  1.14
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -136523,19 +94441,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.639551      0.000000      7.316680
-     1   0 1 0      1.854381      0.000000      9.331416
-     1   0 0 1     -0.710332      0.000000     14.005134
+     1   1 0 0     -3.234061      0.000000     70.247305
+     1   0 1 0     -0.554582      0.000000      4.530313
+     1   0 0 1     -8.923657      0.000000    116.394740
 
-     2   2 0 0    -20.476980      0.000000     12.780421
-     2   1 1 0      2.256266      0.000000    -43.127533
-     2   1 0 1     -0.091775      0.000000      2.754822
-     2   0 2 0    -39.571951      0.000000    431.417561
-     2   0 1 1     -0.550108      0.000000     20.092890
-     2   0 0 2    -20.426305      0.000000     14.844690
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -46.098545      0.000000    246.555708
+     2   1 1 0    -17.691294      0.000000     11.216883
+     2   1 0 1    -39.172518      0.000000    406.818876
+     2   0 2 0   -249.674012      0.000000   2809.443178
+     2   0 1 1    -64.628417      0.000000    408.110560
+     2   0 0 2    -89.671567      0.000000    753.532091
 
                               NWChem Gradients Module
                               -----------------------
@@ -136552,2839 +94467,172 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.233098   2.226506   0.032238   -0.009565  -0.026888  -0.021866
-   2 F      -0.144565   4.983457   0.870924    0.021433   0.020924   0.041688
-   3 H       0.810109   1.773971   1.676038   -0.005242   0.036271   0.001547
-   4 H       0.753433   1.761163  -1.738579    0.003567  -0.021393  -0.015061
-   5 H      -2.114970   1.356232  -0.048618   -0.009015  -0.022076  -0.007300
-   6 Cl      0.621634  -3.162947   0.357914   -0.001179   0.013162   0.000991
+   1 C      -0.526268   0.740831  -1.217398    0.027709   0.062161   0.098912
+   2 F       3.059109  13.983384   7.199909    0.000022   0.000072   0.000059
+   3 H       0.743643   5.193846   1.724271   -0.010307  -0.058683  -0.035032
+   4 H       0.615501   1.111554  -3.077770    0.018157   0.007269  -0.033410
+   5 H      -4.375222  -0.528329  -4.424307   -0.035585  -0.010750  -0.030561
+   6 Cl      2.875824  -7.737777   3.804573    0.000003  -0.000069   0.000032
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
- neb: finished bead                     3
- neb: final energy  -595.73381184844652     
- neb: running bead                     4
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.20717208    1.99311760    0.01289176     2.000
-     2    0.09925810    5.07777860    1.30707219     1.720
-     3    0.80596226    1.87782127    1.70092343     1.300
-     4    0.77146438    1.73183723   -1.77720494     1.300
-     5   -2.15145244    1.32503275   -0.05593288     1.300
-     6    0.60549205   -3.03362138    0.34874275     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   168 )     168
-    2 (     24,   387 )     387
-    3 (      8,   108 )     108
-    4 (     10,   152 )     152
-    5 (     14,   145 )     145
-    6 (     28,   490 )     490
- number of -cosmo- surface points =      103
- molecular surface =     89.547 angstrom**2
- molecular volume  =     55.138 angstrom**3
- G(cav/disp)       =      1.308 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     298.1s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     298.1s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 104 long, buffer is 103
-rtdb_seq_get: "cosmo:qrawe" is 104 long, buffer is 103
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.931D+04 #integrals = 1.747D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6849552332  1.93D-02  5.64D-03    292.5
-                 2     -595.6849857369  5.64D-04  2.57D-04    292.6
-                 3     -595.6849866105  8.53D-05  3.40D-05    292.7
-                 4     -595.6849865319  1.13D-05  4.40D-06    292.8
-                 5     -595.6849867588  8.86D-07  5.12D-07    292.8
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6849867588
- (electrostatic) solvation energy =       595.6849867588 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.684986758813
-      One-electron energy =  -1002.197341676594
-      Two-electron energy =    318.903820297809
- Nuclear repulsion energy =     81.026850250554
-             COSMO energy =      6.581684369419
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9780
-    2  -26.0211
-    3  -11.2439
-    4  -10.3671
-    5   -7.8300
-    6   -7.8297
-    7   -7.8297
-    8   -1.4127
-    9   -0.9626
-   10   -0.9207
-   11   -0.6370
-   12   -0.6013
-   13   -0.5031
-   14   -0.4970
-   15   -0.4697
-   16   -0.3676
-   17   -0.3672
-   18   -0.3566
-   19    0.1946
-   20    0.2996
-   21    0.3512
-   22    0.3692
-   23    0.7415
-   24    0.8565
-   25    0.8619
-   26    0.9183
-   27    0.9577
-   28    0.9597
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.412733D+00
-              MO Center=  4.9D-02,  2.6D+00,  6.7D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.798399  2 F  s                 10     -0.249989  2 F  s          
-    11      0.237612  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.625773D-01
-              MO Center=  1.7D-01, -6.7D-01,  1.3D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.446032  6 Cl s                 34      0.438185  6 Cl s          
-    26     -0.370731  6 Cl s                  6      0.338934  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.206910D-01
-              MO Center=  5.4D-02,  1.1D-01,  8.8D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.491642  1 C  s                 34     -0.358311  6 Cl s          
-    30     -0.329212  6 Cl s                 26      0.281188  6 Cl s          
-     2      0.183539  1 C  s                  1     -0.169467  1 C  s          
-    15     -0.152135  2 F  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.369548D-01
-              MO Center= -1.9D-02,  1.3D+00,  2.3D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.315814  1 C  pz                 9      0.234736  1 C  pz         
-    19      0.222945  3 H  s                 17     -0.206842  2 F  py         
-    13     -0.183535  2 F  py                 3      0.180316  1 C  px         
-    20      0.152412  3 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.012791D-01
-              MO Center= -1.8D-01,  1.2D+00, -8.8D-02, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.318654  1 C  px                 7      0.266731  1 C  px         
-    21      0.208023  4 H  s                 23     -0.207698  5 H  s          
-     5     -0.187464  1 C  pz                16      0.165431  2 F  px         
-     9     -0.157247  1 C  pz                12      0.151409  2 F  px         
-    22      0.150789  4 H  s                 24     -0.151137  5 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-5.030646D-01
-              MO Center=  3.9D-02,  2.4D+00,  6.0D-01, r^2= 1.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.496547  2 F  pz                14      0.422544  2 F  pz         
-    16      0.267402  2 F  px                12      0.227900  2 F  px         
-     8     -0.157072  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.970243D-01
-              MO Center=  8.6D-03,  2.4D+00,  5.6D-01, r^2= 1.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.507612  2 F  px                12      0.431999  2 F  px         
-    18     -0.283886  2 F  pz                14     -0.241486  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.697282D-01
-              MO Center=  7.0D-02,  1.9D+00,  5.2D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.481075  2 F  py                13      0.399694  2 F  py         
-     8     -0.178973  1 C  py                 5      0.155334  1 C  pz         
-
- Vector   16  Occ=2.000000D+00  E=-3.675870D-01
-              MO Center=  3.2D-01, -1.6D+00,  1.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.515942  6 Cl pz                33      0.491144  6 Cl pz         
-    35      0.262996  6 Cl px                31      0.250183  6 Cl px         
-    29     -0.234801  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.671986D-01
-              MO Center=  3.2D-01, -1.6D+00,  1.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.516426  6 Cl px                31      0.492031  6 Cl px         
-    37     -0.259070  6 Cl pz                33     -0.246855  6 Cl pz         
-    27     -0.235152  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.565879D-01
-              MO Center=  3.0D-01, -1.2D+00,  2.3D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.563041  6 Cl py                32      0.529093  6 Cl py         
-    28     -0.252895  6 Cl py                17     -0.183342  2 F  py         
-
- Vector   19  Occ=0.000000D+00  E= 1.946260D-01
-              MO Center= -9.7D-02,  1.4D+00,  1.0D-01, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.700436  1 C  py                 4      0.413142  1 C  py         
-    17      0.358695  2 F  py                15     -0.298919  2 F  s          
-    20      0.231886  3 H  s                 13      0.228070  2 F  py         
-    18      0.200082  2 F  pz                 7     -0.161432  1 C  px         
-     6      0.152233  1 C  s                 36      0.152288  6 Cl py         
-
- Vector   20  Occ=0.000000D+00  E= 2.996209D-01
-              MO Center= -2.3D-01,  8.1D-01, -2.5D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.151917  1 C  s                 24     -1.206877  5 H  s          
-    22     -1.200482  4 H  s                 20     -0.774941  3 H  s          
-     8     -0.360690  1 C  py                 9     -0.228746  1 C  pz         
-     1     -0.161345  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.511625D-01
-              MO Center= -3.4D-01,  8.2D-01, -4.5D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.472443  4 H  s                 24     -1.464905  5 H  s          
-     7     -1.175627  1 C  px                 9      0.695557  1 C  pz         
-     3     -0.270656  1 C  px                 5      0.160230  1 C  pz         
-     8     -0.158557  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 3.692068D-01
-              MO Center=  3.1D-01,  9.6D-01,  7.0D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.060086  3 H  s                  9     -1.320539  1 C  pz         
-     7     -0.753006  1 C  px                24     -0.708850  5 H  s          
-    22     -0.703087  4 H  s                  6     -0.512594  1 C  s          
-     5     -0.238025  1 C  pz                 8     -0.205559  1 C  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.415461D-01
-              MO Center=  3.3D-01, -1.7D+00,  1.8D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.748583  6 Cl s                 34     -1.600975  6 Cl s          
-    26     -0.419623  6 Cl s                  6     -0.272147  1 C  s          
-    32     -0.257930  6 Cl py                36      0.249897  6 Cl py         
-     4     -0.203456  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.564842D-01
-              MO Center=  2.4D-01, -1.1D+00,  1.8D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.858183  6 Cl px                35     -0.779914  6 Cl px         
-    33     -0.698498  6 Cl pz                37      0.635201  6 Cl pz         
-     7     -0.477072  1 C  px                 9      0.412171  1 C  pz         
-    21      0.281184  4 H  s                 27     -0.250342  6 Cl px         
-    23     -0.229238  5 H  s                  3      0.209383  1 C  px         
-
- Vector   25  Occ=0.000000D+00  E= 8.618739D-01
-              MO Center=  2.2D-01, -1.1D+00,  9.0D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.878553  6 Cl pz                37     -0.804476  6 Cl pz         
-    31      0.695008  6 Cl px                35     -0.636631  6 Cl px         
-     9     -0.593049  1 C  pz                 7     -0.447385  1 C  px         
-    20      0.283217  3 H  s                 19      0.259437  3 H  s          
-    29     -0.255838  6 Cl pz                 5      0.204424  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 9.182657D-01
-              MO Center=  2.5D-01, -1.1D+00,  1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.135445  6 Cl py                36     -1.058671  6 Cl py         
-    28     -0.328191  6 Cl py                 4     -0.272615  1 C  py         
-     6     -0.216398  1 C  s                 19      0.205003  3 H  s          
-    21      0.196123  4 H  s                 23      0.194087  5 H  s          
-    31     -0.189283  6 Cl px                30      0.183600  6 Cl s          
-
- Vector   27  Occ=0.000000D+00  E= 9.576796D-01
-              MO Center= -2.0D-02,  6.3D-01, -1.4D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.165444  1 C  px                 9      0.826639  1 C  pz         
-     3     -0.638771  1 C  px                35     -0.451131  6 Cl px         
-    23      0.447403  5 H  s                 31      0.434744  6 Cl px         
-     5     -0.406286  1 C  pz                19     -0.364605  3 H  s          
-    37     -0.277208  6 Cl pz                33      0.265952  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.596633D-01
-              MO Center= -1.0D-01,  5.8D-01,  1.4D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.154140  1 C  pz                 7     -0.637713  1 C  px         
-     5     -0.615666  1 C  pz                21      0.513651  4 H  s          
-    37     -0.481209  6 Cl pz                33      0.460361  6 Cl pz         
-     3      0.362629  1 C  px                35      0.337156  6 Cl px         
-    31     -0.318981  6 Cl px                23     -0.255685  5 H  s          
-
-
- center of mass
- --------------
- x =   0.28981466 y =   0.27943081 z =   0.53701226
-
- moments of inertia (a.u.)
- ------------------
-         885.213249925798          65.199919777327           0.799385900082
-          65.199919777327          36.566205424913         -79.095565492662
-           0.799385900082         -79.095565492662         875.941553286119
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.32   1.99  0.41  1.44  1.10  1.39
-    2 F    9     9.52   1.98  0.44  2.43  1.56  3.11
-    3 H    1     0.71   0.49  0.22
-    4 H    1     0.75   0.47  0.27
-    5 H    1     0.75   0.47  0.27
-    6 Cl  17    17.95   2.00  1.96  5.91  1.05  2.94  0.99  3.11
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.733505      0.000000      9.369630
-     1   0 1 0      1.180393      0.000000     11.021841
-     1   0 0 1     -1.026419      0.000000     17.637413
-
-     2   2 0 0    -20.154168      0.000000     12.452222
-     2   1 1 0      1.618226      0.000000    -29.168827
-     2   1 0 1     -0.199747      0.000000      4.861516
-     2   0 2 0    -41.696901      0.000000    420.619409
-     2   0 1 1     -2.238837      0.000000     41.944256
-     2   0 0 2    -20.659178      0.000000     23.499229
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.207172   1.993118   0.012892   -0.007100  -0.049638  -0.024806
-   2 F       0.099258   5.077779   1.307072    0.023469   0.030745   0.048252
-   3 H       0.805962   1.877821   1.700923   -0.007979   0.041417  -0.003942
-   4 H       0.771464   1.731837  -1.777205    0.001553  -0.018211  -0.013342
-   5 H      -2.151452   1.325033  -0.055933   -0.008917  -0.019298  -0.007873
-   6 Cl      0.605492  -3.033621   0.348743   -0.001026   0.014984   0.001711
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     4
- neb: final energy  -595.68498675881278     
- neb: running bead                     5
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.17849030    1.70153140   -0.01011692     2.000
-     2    0.32035082    5.17355603    1.70858781     1.720
-     3    0.78306925    2.04190974    1.69835703     1.300
-     4    0.78295376    1.71449025   -1.79783329     1.300
-     5   -2.17058849    1.30692246   -0.05812106     1.300
-     6    0.58609726   -2.90180062    0.33707234     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   156 )     156
-    2 (     24,   414 )     414
-    3 (      8,    90 )      90
-    4 (     12,   158 )     158
-    5 (     14,   144 )     144
-    6 (     28,   482 )     482
- number of -cosmo- surface points =      105
- molecular surface =     89.081 angstrom**2
- molecular volume  =     54.771 angstrom**3
- G(cav/disp)       =      1.305 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     299.1s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     299.1s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.901D+04 #integrals = 1.760D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6454869107  1.32D-02  4.31D-03    293.4
-                 2     -595.6455093694  6.99D-04  5.47D-04    293.5
-                 3     -595.6455093607  1.11D-04  8.91D-05    293.6
-                 4     -595.6455095982  1.94D-05  1.42D-05    293.7
-                 5     -595.6455094238  2.47D-06  1.56D-06    293.8
-                 6     -595.6455094553  2.89D-07  1.14D-07    293.8
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6455094553
- (electrostatic) solvation energy =       595.6455094553 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.645509455296
-      One-electron energy =  -1001.454708157344
-      Two-electron energy =    318.718872325465
- Nuclear repulsion energy =     80.585995187608
-             COSMO energy =      6.504331188974
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9999
-    2  -25.9194
-    3  -11.2550
-    4  -10.3891
-    5   -7.8522
-    6   -7.8513
-    7   -7.8513
-    8   -1.3275
-    9   -0.9876
-   10   -0.9247
-   11   -0.6342
-   12   -0.6152
-   13   -0.4324
-   14   -0.4298
-   15   -0.4216
-   16   -0.3830
-   17   -0.3827
-   18   -0.3515
-   19    0.1385
-   20    0.2950
-   21    0.3474
-   22    0.3824
-   23    0.7401
-   24    0.8374
-   25    0.8389
-   26    0.9236
-   27    0.9526
-   28    0.9613
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.327505D+00
-              MO Center=  1.7D-01,  2.7D+00,  8.9D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.812678  2 F  s                 10     -0.251402  2 F  s          
-    11      0.233856  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.875849D-01
-              MO Center=  1.7D-01, -7.1D-01,  1.1D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.458446  6 Cl s                 34      0.431730  6 Cl s          
-    26     -0.376632  6 Cl s                  6      0.336470  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.247324D-01
-              MO Center=  3.4D-02,  1.0D-01,  4.7D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.506184  1 C  s                 34     -0.357848  6 Cl s          
-    30     -0.321068  6 Cl s                 26      0.274928  6 Cl s          
-     2      0.195215  1 C  s                  1     -0.175456  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.341860D-01
-              MO Center=  2.0D-02,  1.1D+00,  2.3D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.344774  1 C  pz                 9      0.260998  1 C  pz         
-    19      0.246544  3 H  s                  3      0.194410  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.151817D-01
-              MO Center= -2.1D-01,  8.6D-01, -2.0D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.348123  1 C  px                 7      0.259358  1 C  px         
-    21      0.229371  4 H  s                 23     -0.229969  5 H  s          
-     5     -0.203638  1 C  pz                24     -0.165469  5 H  s          
-    22      0.164508  4 H  s                  9     -0.151829  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.324345D-01
-              MO Center=  1.8D-01,  1.2D+00,  5.6D-01, r^2= 4.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.366060  2 F  pz                14      0.302964  2 F  pz         
-    32      0.298366  6 Cl py                36      0.265823  6 Cl py         
-     8     -0.227652  1 C  py                16      0.194416  2 F  px         
-    17      0.177893  2 F  py                12      0.161026  2 F  px         
-
- Vector   14  Occ=2.000000D+00  E=-4.297631D-01
-              MO Center=  1.6D-01,  2.7D+00,  8.8D-01, r^2= 5.6D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.533954  2 F  px                12      0.439711  2 F  px         
-    18     -0.321607  2 F  pz                14     -0.264789  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.216252D-01
-              MO Center=  1.7D-01,  2.1D+00,  7.5D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.393088  2 F  py                13      0.324995  2 F  py         
-    18     -0.317977  2 F  pz                14     -0.262779  2 F  pz         
-    16     -0.251393  2 F  px                12     -0.207794  2 F  px         
-    36      0.186522  6 Cl py                32      0.183578  6 Cl py         
-     6      0.155753  1 C  s          
-
- Vector   16  Occ=2.000000D+00  E=-3.829846D-01
-              MO Center=  3.1D-01, -1.5D+00,  1.9D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.531312  6 Cl pz                33      0.520124  6 Cl pz         
-    29     -0.247111  6 Cl pz                35      0.205492  6 Cl px         
-    31      0.200581  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.826791D-01
-              MO Center=  3.1D-01, -1.5D+00,  1.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.531758  6 Cl px                31      0.521312  6 Cl px         
-    27     -0.247576  6 Cl px                37     -0.204051  6 Cl pz         
-    33     -0.200191  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.515298D-01
-              MO Center=  2.5D-01,  3.7D-01,  5.0D-01, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.454807  6 Cl py                32      0.408926  6 Cl py         
-    17     -0.386672  2 F  py                13     -0.308449  2 F  py         
-    28     -0.195900  6 Cl py                18     -0.170103  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.384844D-01
-              MO Center= -5.0D-02,  9.2D-01,  8.3D-02, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.715991  1 C  py                 4      0.441014  1 C  py         
-    36      0.284143  6 Cl py                17      0.234513  2 F  py         
-    32      0.184263  6 Cl py                18      0.168374  2 F  pz         
-    15     -0.160865  2 F  s                 13      0.156561  2 F  py         
-
- Vector   20  Occ=0.000000D+00  E= 2.949903D-01
-              MO Center= -3.0D-01,  8.0D-01, -3.5D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.128106  1 C  s                 24     -1.268543  5 H  s          
-    22     -1.254043  4 H  s                 20     -0.571936  3 H  s          
-     9     -0.346823  1 C  pz                 7     -0.197683  1 C  px         
-     1     -0.159866  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.473908D-01
-              MO Center= -3.5D-01,  8.0D-01, -4.9D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.535778  4 H  s                 24     -1.512177  5 H  s          
-     7     -1.218714  1 C  px                 9      0.732456  1 C  pz         
-     3     -0.262927  1 C  px                 8     -0.165849  1 C  py         
-     5      0.157612  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.824359D-01
-              MO Center=  3.7D-01,  1.0D+00,  8.1D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.158966  3 H  s                  9     -1.297641  1 C  pz         
-     7     -0.741866  1 C  px                 6     -0.634757  1 C  s          
-    24     -0.635653  5 H  s                 22     -0.615643  4 H  s          
-     8     -0.245006  1 C  py                 5     -0.219573  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.400770D-01
-              MO Center=  3.5D-01, -1.8D+00,  2.0D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.742470  6 Cl s                 34     -1.612156  6 Cl s          
-    26     -0.413786  6 Cl s                 32     -0.339230  6 Cl py         
-    36      0.304193  6 Cl py                 6     -0.210207  1 C  s          
-     4     -0.157360  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.374032D-01
-              MO Center=  1.6D-01, -9.8D-01,  1.4D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.081895  6 Cl pz                37     -0.968056  6 Cl pz         
-     9     -0.715792  1 C  pz                29     -0.316227  6 Cl pz         
-     5      0.314385  1 C  pz                21     -0.277585  4 H  s          
-    19      0.237874  3 H  s                 22     -0.180231  4 H  s          
-    20      0.165959  3 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.389482D-01
-              MO Center=  2.7D-01, -9.6D-01,  1.2D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.066346  6 Cl px                35     -0.955661  6 Cl px         
-     7     -0.679438  1 C  px                27     -0.311553  6 Cl px         
-     3      0.308065  1 C  px                23     -0.302249  5 H  s          
-    32      0.193042  6 Cl py                24     -0.191473  5 H  s          
-    36     -0.174350  6 Cl py                19      0.163193  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 9.236106D-01
-              MO Center=  1.7D-01, -9.2D-01,  7.5D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36     -1.180882  6 Cl py                32      1.121400  6 Cl py         
-    34     -0.494813  6 Cl s                 30      0.448414  6 Cl s          
-     8     -0.336598  1 C  py                28     -0.317452  6 Cl py         
-    21      0.315077  4 H  s                 23      0.303257  5 H  s          
-     9      0.275934  1 C  pz                 7      0.181206  1 C  px         
-
- Vector   27  Occ=0.000000D+00  E= 9.526354D-01
-              MO Center=  1.0D-01,  3.6D-01,  1.5D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.234152  1 C  px                 3     -0.645597  1 C  px         
-    35     -0.616555  6 Cl px                31      0.559174  6 Cl px         
-     9     -0.531800  1 C  pz                23      0.443080  5 H  s          
-    21     -0.384651  4 H  s                  5      0.278368  1 C  pz         
-    37      0.277375  6 Cl pz                33     -0.252087  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.613317D-01
-              MO Center= -1.0D-01,  2.4D-01, -7.5D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.297484  1 C  pz                 5     -0.665562  1 C  pz         
-    37     -0.605272  6 Cl pz                 7      0.575565  1 C  px         
-    33      0.548372  6 Cl pz                19     -0.421031  3 H  s          
-     3     -0.323444  1 C  px                35     -0.281164  6 Cl px         
-    31      0.261637  6 Cl px                21      0.259246  4 H  s          
-
-
- center of mass
- --------------
- x =   0.34541049 y =   0.32378231 z =   0.63729194
-
- moments of inertia (a.u.)
- ------------------
-         876.937991244145          39.240679710214          -2.190846533413
-          39.240679710214          49.680854610625        -119.601864652173
-          -2.190846533413        -119.601864652173         851.451368775367
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.37   1.99  0.43  1.41  1.13  1.41
-    2 F    9     9.68   1.98  0.43  2.45  1.57  3.24
-    3 H    1     0.66   0.46  0.20
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.72   0.48  0.24
-    6 Cl  17    17.85   2.00  1.96  5.91  1.06  2.94  0.98  3.02
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.846832      0.000000     11.171304
-     1   0 1 0     -0.065097      0.000000     12.503905
-     1   0 0 1     -1.501527      0.000000     20.889221
-
-     2   2 0 0    -19.838569      0.000000     12.892113
-     2   1 1 0      0.423061      0.000000    -15.714068
-     2   1 0 1     -0.525013      0.000000      8.343902
-     2   0 2 0    -44.904331      0.000000    410.226907
-     2   0 1 1     -5.125194      0.000000     63.133568
-     2   0 0 2    -21.509698      0.000000     34.325566
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.178490   1.701531  -0.010117   -0.007128  -0.013277  -0.016932
-   2 F       0.320351   5.173556   1.708588    0.012546   0.009953   0.024368
-   3 H       0.783069   2.041910   1.698357   -0.002957   0.019227  -0.000718
-   4 H       0.782954   1.714490  -1.797833    0.000419  -0.010096  -0.005768
-   5 H      -2.170588   1.306922  -0.058121   -0.003536  -0.011208  -0.003897
-   6 Cl      0.586097  -2.901801   0.337072    0.000656   0.005401   0.002947
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     5
- neb: final energy  -595.64550945529595     
- neb: running bead                     6
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.14779875    1.45751018   -0.01710278     2.000
-     2    0.58568104    5.17980721    2.16172572     1.720
-     3    0.75013457    2.19650132    1.67751244     1.300
-     4    0.78222073    1.70721872   -1.80137326     1.300
-     5   -2.17140489    1.30334357   -0.06029158     1.300
-     6    0.56711879   -2.73273860    0.32351143     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   164 )     164
-    2 (     26,   437 )     437
-    3 (      5,    59 )      59
-    4 (     11,   161 )     161
-    5 (     16,   153 )     153
-    6 (     28,   475 )     475
- number of -cosmo- surface points =      106
- molecular surface =     89.837 angstrom**2
- molecular volume  =     55.288 angstrom**3
- G(cav/disp)       =      1.309 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     300.1s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     300.1s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.910D+04 #integrals = 1.763D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6390361765  2.78D-02  8.44D-03    294.4
-                 2     -595.6391398362  2.05D-03  1.25D-03    294.5
-                 3     -595.6391420335  4.12D-04  2.76D-04    294.6
-                 4     -595.6391422845  8.22D-05  5.59D-05    294.7
-                 5     -595.6391422478  1.60D-05  1.06D-05    294.8
-                 6     -595.6391423094  6.91D-07  4.74D-07    294.8
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6391423094
- (electrostatic) solvation energy =       595.6391423094 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.639142309350
-      One-electron energy =  -1003.064028974048
-      Two-electron energy =    319.538961825319
- Nuclear repulsion energy =     81.432592878540
-             COSMO energy =      6.453331960840
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0341
-    2  -25.8535
-    3  -11.2395
-    4  -10.4239
-    5   -7.8872
-    6   -7.8854
-    7   -7.8854
-    8   -1.2775
-    9   -1.0207
-   10   -0.9171
-   11   -0.6108
-   12   -0.6099
-   13   -0.4381
-   14   -0.4078
-   15   -0.4062
-   16   -0.3815
-   17   -0.3756
-   18   -0.3387
-   19    0.1336
-   20    0.2995
-   21    0.3480
-   22    0.4205
-   23    0.7358
-   24    0.8198
-   25    0.8230
-   26    0.9040
-   27    0.9575
-   28    0.9744
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.277499D+00
-              MO Center=  3.1D-01,  2.7D+00,  1.1D+00, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.818817  2 F  s                 10     -0.251769  2 F  s          
-    11      0.230494  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.020726D+00
-              MO Center=  2.0D-01, -8.9D-01,  1.2D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.498771  6 Cl s                 34      0.448188  6 Cl s          
-    26     -0.404772  6 Cl s                  6      0.293475  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.171280D-01
-              MO Center= -1.5D-02,  3.0D-01, -1.4D-03, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.557762  1 C  s                 34     -0.317830  6 Cl s          
-    30     -0.274608  6 Cl s                 26      0.234549  6 Cl s          
-     2      0.201113  1 C  s                  1     -0.187165  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.107589D-01
-              MO Center=  1.1D-01,  1.0D+00,  1.9D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.376017  1 C  pz                 9      0.304158  1 C  pz         
-    19      0.233466  3 H  s                 21     -0.172645  4 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.099294D-01
-              MO Center= -2.6D-01,  7.5D-01, -1.4D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.377755  1 C  px                 7      0.287088  1 C  px         
-    23     -0.250733  5 H  s                 21      0.193551  4 H  s          
-    24     -0.183564  5 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.380559D-01
-              MO Center=  2.3D-01, -5.1D-01,  2.6D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.461712  6 Cl py                36      0.421185  6 Cl py         
-    28     -0.219631  6 Cl py                 8     -0.200219  1 C  py         
-    17      0.162797  2 F  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.078337D-01
-              MO Center=  3.0D-01, -1.3D+00,  2.0D-01, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.502120  6 Cl pz                37      0.488753  6 Cl pz         
-    31      0.261024  6 Cl px                35      0.253989  6 Cl px         
-    29     -0.236173  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.062042D-01
-              MO Center=  2.9D-01, -1.4D+00,  1.7D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.505284  6 Cl px                35      0.492316  6 Cl px         
-    33     -0.264290  6 Cl pz                37     -0.257605  6 Cl pz         
-    27     -0.237536  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.815110D-01
-              MO Center=  3.1D-01,  2.7D+00,  1.1D+00, r^2= 5.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.547429  2 F  px                12      0.439906  2 F  px         
-    18     -0.317241  2 F  pz                14     -0.255008  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.756436D-01
-              MO Center=  3.1D-01,  2.6D+00,  1.1D+00, r^2= 1.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.480841  2 F  pz                14      0.384850  2 F  pz         
-    16      0.310763  2 F  px                12      0.250020  2 F  px         
-    17     -0.223207  2 F  py                20      0.216467  3 H  s          
-    13     -0.187713  2 F  py                 6     -0.163757  1 C  s          
-
- Vector   18  Occ=2.000000D+00  E=-3.386856D-01
-              MO Center=  2.9D-01,  1.9D+00,  9.0D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.512530  2 F  py                13      0.409966  2 F  py         
-    36     -0.268922  6 Cl py                32     -0.228096  6 Cl py         
-     6      0.226346  1 C  s                 18      0.216883  2 F  pz         
-     9      0.174252  1 C  pz                14      0.171131  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.335565D-01
-              MO Center= -3.1D-04,  4.1D-01,  4.9D-02, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.776586  1 C  py                36      0.461761  6 Cl py         
-     4      0.419859  1 C  py                 6     -0.306453  1 C  s          
-    32      0.251794  6 Cl py                34      0.188524  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 2.995335D-01
-              MO Center= -3.5D-01,  8.0D-01, -4.2D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.071500  1 C  s                 24     -1.330025  5 H  s          
-    22     -1.304393  4 H  s                  9     -0.478863  1 C  pz         
-    20     -0.387836  3 H  s                  7     -0.312067  1 C  px         
-     1     -0.152641  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.480415D-01
-              MO Center= -3.5D-01,  7.9D-01, -4.9D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.547981  4 H  s                 24     -1.517476  5 H  s          
-     7     -1.238972  1 C  px                 9      0.742492  1 C  pz         
-     3     -0.255403  1 C  px                 8     -0.171259  1 C  py         
-     5      0.153029  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 4.204521D-01
-              MO Center=  3.9D-01,  1.1D+00,  8.7D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.179617  3 H  s                  9     -1.207350  1 C  pz         
-     6     -0.814846  1 C  s                  7     -0.660545  1 C  px         
-    24     -0.473887  5 H  s                 22     -0.467265  4 H  s          
-     8     -0.393795  1 C  py                15     -0.297480  2 F  s          
-    17      0.270941  2 F  py                 5     -0.206559  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.358263D-01
-              MO Center=  3.5D-01, -1.8D+00,  1.9D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.720418  6 Cl s                 34     -1.631853  6 Cl s          
-    32     -0.431037  6 Cl py                26     -0.400199  6 Cl s          
-    36      0.344135  6 Cl py                 6     -0.164232  1 C  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.198336D-01
-              MO Center=  2.2D-01, -1.0D+00,  1.5D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.039353  6 Cl pz                37     -0.930365  6 Cl pz         
-     9     -0.479802  1 C  pz                31      0.372834  6 Cl px         
-    35     -0.332242  6 Cl px                29     -0.302893  6 Cl pz         
-     5      0.264898  1 C  pz                19      0.265007  3 H  s          
-    21     -0.172174  4 H  s                  7     -0.164177  1 C  px         
-
- Vector   25  Occ=0.000000D+00  E= 8.229670D-01
-              MO Center=  2.6D-01, -1.0D+00,  1.5D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.030980  6 Cl px                35     -0.925007  6 Cl px         
-     7     -0.489403  1 C  px                33     -0.390527  6 Cl pz         
-    37      0.350883  6 Cl pz                27     -0.300236  6 Cl px         
-    23     -0.255351  5 H  s                  3      0.253228  1 C  px         
-    21      0.219269  4 H  s                  9      0.193255  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 9.039579D-01
-              MO Center=  1.4D-01, -6.8D-01,  5.7D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.312987  6 Cl py                32     -1.051886  6 Cl py         
-    34      0.869187  6 Cl s                  8      0.704677  1 C  py         
-    30     -0.679048  6 Cl s                 21     -0.296175  4 H  s          
-    28      0.291967  6 Cl py                23     -0.286061  5 H  s          
-     9     -0.282773  1 C  pz                 4     -0.236433  1 C  py         
-
- Vector   27  Occ=0.000000D+00  E= 9.575435D-01
-              MO Center=  9.3D-02,  3.4D-01,  1.7D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.265814  1 C  px                 9     -0.650157  1 C  pz         
-     3     -0.645016  1 C  px                35     -0.597677  6 Cl px         
-    31      0.483163  6 Cl px                23      0.453712  5 H  s          
-    21     -0.417981  4 H  s                  5      0.328324  1 C  pz         
-    37      0.312956  6 Cl pz                33     -0.254127  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.743882D-01
-              MO Center= -8.9D-02,  1.9D-01, -1.1D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.279367  1 C  pz                 5     -0.686801  1 C  pz         
-     7      0.634563  1 C  px                37     -0.609793  6 Cl pz         
-    33      0.489277  6 Cl pz                19     -0.423572  3 H  s          
-     3     -0.369219  1 C  px                35     -0.333799  6 Cl px         
-    31      0.270235  6 Cl px                21      0.268062  4 H  s          
-
-
- center of mass
- --------------
- x =   0.41369125 y =   0.37085064 z =   0.75359878
-
- moments of inertia (a.u.)
- ------------------
-         855.766135856040           9.573764809516          -8.971269695992
-           9.573764809516          71.527805777021        -162.770970912567
-          -8.971269695992        -162.770970912567         808.547074206044
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.47   1.99  0.42  1.42  1.18  1.46
-    2 F    9     9.78   1.98  0.42  2.47  1.58  3.34
-    3 H    1     0.64   0.42  0.21
-    4 H    1     0.73   0.48  0.25
-    5 H    1     0.73   0.48  0.25
-    6 Cl  17    17.66   2.00  1.96  5.91  1.08  2.94  0.95  2.83
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.965329      0.000000     13.386307
-     1   0 1 0     -1.384870      0.000000     14.113833
-     1   0 0 1     -1.982463      0.000000     24.668457
-
-     2   2 0 0    -19.876295      0.000000     14.575441
-     2   1 1 0     -1.325459      0.000000     -0.182454
-     2   1 0 1     -1.188213      0.000000     14.509088
-     2   0 2 0    -45.557279      0.000000    390.611183
-     2   0 1 1     -8.305376      0.000000     86.127850
-     2   0 0 2    -23.223691      0.000000     49.901121
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.147799   1.457510  -0.017103   -0.008751   0.017068  -0.013362
-   2 F       0.585681   5.179807   2.161726    0.001317   0.000738   0.002675
-   3 H       0.750135   2.196501   1.677512    0.006007  -0.001210   0.009181
-   4 H       0.782221   1.707219  -1.801373    0.001707  -0.002379  -0.001904
-   5 H      -2.171405   1.303344  -0.060292   -0.002889  -0.004102   0.000038
-   6 Cl      0.567119  -2.732739   0.323511    0.002608  -0.010115   0.003372
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     6
- neb: final energy  -595.63914230935006     
- neb: running bead                     7
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.13575075    1.32164982   -0.01586466     2.000
-     2    0.93305657    5.07060305    2.69739202     1.720
-     3    0.72407809    2.28546431    1.64982474     1.300
-     4    0.76408163    1.68958247   -1.80050770     1.300
-     5   -2.17049662    1.30087991   -0.06250815     1.300
-     6    0.54686930   -2.57841668    0.33457781     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   166 )     166
-    2 (     28,   450 )     450
-    3 (      4,    32 )      32
-    4 (     11,   168 )     168
-    5 (     16,   162 )     162
-    6 (     28,   467 )     467
- number of -cosmo- surface points =      107
- molecular surface =     89.724 angstrom**2
- molecular volume  =     55.216 angstrom**3
- G(cav/disp)       =      1.309 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     301.1s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     301.1s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.892D+04 #integrals = 1.792D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6458051137  2.41D-02  6.94D-03    295.5
-                 2     -595.6458717691  1.76D-03  1.31D-03    295.5
-                 3     -595.6458736550  3.70D-04  2.97D-04    295.6
-                 4     -595.6458745537  7.96D-05  6.48D-05    295.7
-                 5     -595.6458743129  1.26D-05  8.30D-06    295.8
-                 6     -595.6458743165  1.68D-06  9.68D-07    295.9
-                 7     -595.6458743476  1.57D-07  5.65D-08    295.9
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6458743476
- (electrostatic) solvation energy =       595.6458743476 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.645874347558
-      One-electron energy =  -1004.990046850291
-      Two-electron energy =    320.427638581583
- Nuclear repulsion energy =     82.456843801863
-             COSMO energy =      6.459690119287
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0569
-    2  -25.8357
-    3  -11.2202
-    4  -10.4477
-    5   -7.9113
-    6   -7.9088
-    7   -7.9088
-    8   -1.2629
-    9   -1.0486
-   10   -0.9063
-   11   -0.5989
-   12   -0.5909
-   13   -0.4588
-   14   -0.4232
-   15   -0.4208
-   16   -0.3681
-   17   -0.3658
-   18   -0.3338
-   19    0.1490
-   20    0.3061
-   21    0.3494
-   22    0.4616
-   23    0.7331
-   24    0.8135
-   25    0.8162
-   26    0.8822
-   27    0.9621
-   28    0.9842
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.262856D+00
-              MO Center=  4.9D-01,  2.7D+00,  1.4D+00, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.819567  2 F  s                 10     -0.251999  2 F  s          
-    11      0.230051  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.048599D+00
-              MO Center=  2.0D-01, -8.8D-01,  1.2D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.512612  6 Cl s                 34      0.441258  6 Cl s          
-    26     -0.412263  6 Cl s                  6      0.285431  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.063123D-01
-              MO Center= -3.1D-02,  3.3D-01, -1.7D-02, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.585061  1 C  s                 34     -0.310748  6 Cl s          
-    30     -0.263690  6 Cl s                 26      0.222769  6 Cl s          
-     2      0.192826  1 C  s                  1     -0.189059  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-5.988598D-01
-              MO Center= -1.8D-01,  6.6D-01, -2.1D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.327920  1 C  px                 7      0.254993  1 C  px         
-    21      0.226049  4 H  s                 23     -0.219891  5 H  s          
-     5     -0.205120  1 C  pz                22      0.172503  4 H  s          
-    24     -0.168849  5 H  s                  9     -0.160613  1 C  pz         
-
- Vector   12  Occ=2.000000D+00  E=-5.909312D-01
-              MO Center=  6.7D-02,  9.2D-01,  3.0D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.318078  1 C  pz                 9      0.278359  1 C  pz         
-    19      0.230410  3 H  s                  3      0.187788  1 C  px         
-     7      0.163374  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.587779D-01
-              MO Center=  2.1D-01, -7.0D-01,  1.9D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.481758  6 Cl py                36      0.413152  6 Cl py         
-    28     -0.228380  6 Cl py                 8     -0.208354  1 C  py         
-     4     -0.180314  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.231811D-01
-              MO Center=  2.9D-01, -1.2D+00,  2.2D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.504332  6 Cl pz                37      0.474727  6 Cl pz         
-    31      0.269818  6 Cl px                35      0.253870  6 Cl px         
-    29     -0.235437  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.208266D-01
-              MO Center=  2.7D-01, -1.3D+00,  1.6D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.508189  6 Cl px                35      0.479285  6 Cl px         
-    33     -0.274204  6 Cl pz                37     -0.258641  6 Cl pz         
-    27     -0.237082  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.681179D-01
-              MO Center=  4.9D-01,  2.7D+00,  1.4D+00, r^2= 4.5D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.570441  2 F  px                12      0.455378  2 F  px         
-    18     -0.287268  2 F  pz                14     -0.229859  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.657918D-01
-              MO Center=  4.9D-01,  2.6D+00,  1.4D+00, r^2= 6.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.506822  2 F  pz                14      0.401061  2 F  pz         
-    16      0.282727  2 F  px                17     -0.256044  2 F  py         
-    12      0.224630  2 F  px                13     -0.212575  2 F  py         
-    20      0.151793  3 H  s          
-
- Vector   18  Occ=2.000000D+00  E=-3.338048D-01
-              MO Center=  4.2D-01,  2.1D+00,  1.2D+00, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.507581  2 F  py                13      0.410880  2 F  py         
-     6      0.299400  1 C  s                 18      0.242092  2 F  pz         
-     9      0.231670  1 C  pz                20     -0.211051  3 H  s          
-    14      0.194941  2 F  pz                36     -0.170232  6 Cl py         
-     5      0.153887  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.489868D-01
-              MO Center=  3.1D-02,  1.2D-01,  4.6D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.834431  1 C  py                36      0.612506  6 Cl py         
-     6     -0.521488  1 C  s                  4      0.383557  1 C  py         
-    34      0.311069  6 Cl s                 32      0.285826  6 Cl py         
-    30      0.154612  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.060659D-01
-              MO Center= -3.7D-01,  7.9D-01, -4.5D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.010043  1 C  s                 24     -1.363305  5 H  s          
-    22     -1.331981  4 H  s                  9     -0.568573  1 C  pz         
-     7     -0.383963  1 C  px                20     -0.266968  3 H  s          
-     8      0.211080  1 C  py                30      0.152754  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.493897D-01
-              MO Center= -3.4D-01,  7.8D-01, -4.9D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.540938  4 H  s                 24     -1.503869  5 H  s          
-     7     -1.240285  1 C  px                 9      0.748460  1 C  pz         
-     3     -0.249004  1 C  px                 8     -0.169129  1 C  py         
-     5      0.150190  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 4.615728D-01
-              MO Center=  3.9D-01,  1.1D+00,  8.6D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.174894  3 H  s                  9     -1.130049  1 C  pz         
-     6     -0.922523  1 C  s                  7     -0.601905  1 C  px         
-     8     -0.516753  1 C  py                15     -0.378189  2 F  s          
-    24     -0.350151  5 H  s                 22     -0.346711  4 H  s          
-    17      0.336743  2 F  py                 5     -0.200596  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.331306D-01
-              MO Center=  3.5D-01, -1.7D+00,  2.0D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.704680  6 Cl s                 34     -1.663990  6 Cl s          
-    32     -0.482288  6 Cl py                26     -0.388954  6 Cl s          
-    36      0.341710  6 Cl py                 8     -0.180686  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.134670D-01
-              MO Center=  2.5D-01, -1.1D+00,  1.9D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.046853  6 Cl pz                37     -0.951817  6 Cl pz         
-    31      0.428782  6 Cl px                35     -0.386604  6 Cl px         
-     9     -0.303390  1 C  pz                29     -0.303447  6 Cl pz         
-    19      0.240143  3 H  s                 36     -0.217693  6 Cl py         
-     5      0.214742  1 C  pz                32      0.204064  6 Cl py         
-
- Vector   25  Occ=0.000000D+00  E= 8.162449D-01
-              MO Center=  2.5D-01, -1.1D+00,  1.6D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.041213  6 Cl px                35     -0.946629  6 Cl px         
-    33     -0.453589  6 Cl pz                37      0.412835  6 Cl pz         
-     7     -0.347165  1 C  px                27     -0.301708  6 Cl px         
-    23     -0.222765  5 H  s                  3      0.204097  1 C  px         
-    21      0.201986  4 H  s                  9      0.163885  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.821743D-01
-              MO Center=  1.4D-01, -6.8D-01,  8.0D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.431119  6 Cl py                34      1.136448  6 Cl s          
-    32     -1.016692  6 Cl py                 8      0.902515  1 C  py         
-    30     -0.805838  6 Cl s                  4     -0.309441  1 C  py         
-    28      0.280733  6 Cl py                35     -0.272035  6 Cl px         
-     6     -0.237412  1 C  s                 21     -0.232803  4 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.621402D-01
-              MO Center=  7.3D-02,  3.8D-01,  1.6D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.266131  1 C  px                 9     -0.718761  1 C  pz         
-     3     -0.648195  1 C  px                35     -0.564172  6 Cl px         
-    23      0.466120  5 H  s                 21     -0.450938  4 H  s          
-    31      0.402919  6 Cl px                 5      0.366232  1 C  pz         
-    37      0.326038  6 Cl pz                33     -0.234276  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.841720D-01
-              MO Center= -1.1D-01,  2.8D-01, -1.5D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.271134  1 C  pz                 5     -0.706064  1 C  pz         
-     7      0.697895  1 C  px                37     -0.571914  6 Cl pz         
-     3     -0.411206  1 C  px                19     -0.402201  3 H  s          
-    33      0.403785  6 Cl pz                35     -0.331930  6 Cl px         
-    21      0.305166  4 H  s                 23      0.288539  5 H  s          
-
-
- center of mass
- --------------
- x =   0.50054971 y =   0.39637339 z =   0.90650879
-
- moments of inertia (a.u.)
- ------------------
-         832.386900553302         -24.858570624465         -22.889103080085
-         -24.858570624465         107.267195570036        -205.293012191889
-         -22.889103080085        -205.293012191889         756.715928054891
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.60   1.99  0.39  1.46  1.22  1.54
-    2 F    9     9.81   1.98  0.42  2.47  1.57  3.36
-    3 H    1     0.63   0.40  0.23
-    4 H    1     0.74   0.47  0.26
-    5 H    1     0.74   0.47  0.26
-    6 Cl  17    17.49   2.00  1.96  5.91  1.09  2.95  0.92  2.66
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.158923      0.000000     16.197446
-     1   0 1 0     -2.072620      0.000000     15.008169
-     1   0 0 1     -2.437321      0.000000     29.655972
-
-     2   2 0 0    -20.288629      0.000000     18.849209
-     2   1 1 0     -3.124973      0.000000     17.655256
-     2   1 0 1     -2.282720      0.000000     25.729332
-     2   0 2 0    -43.953186      0.000000    364.669966
-     2   0 1 1    -10.824848      0.000000    108.952449
-     2   0 0 2    -25.587397      0.000000     73.355500
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.135751   1.321650  -0.015865   -0.007552   0.013657  -0.011569
-   2 F       0.933057   5.070603   2.697392   -0.001079   0.004014  -0.001708
-   3 H       0.724078   2.285464   1.649825    0.007220  -0.005422   0.010285
-   4 H       0.764082   1.689582  -1.800508    0.002552   0.001181  -0.000520
-   5 H      -2.170497   1.300880  -0.062508   -0.003051  -0.000563   0.001892
-   6 Cl      0.546869  -2.578417   0.334578    0.001911  -0.012867   0.001620
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.40   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.40   |
-                 ----------------------------------------
- neb: finished bead                     7
- neb: final energy  -595.64587434755776     
- neb: running bead                     8
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.12819094    1.27254600   -0.00971693     2.000
-     2    1.34404801    4.85143501    3.31198909     1.720
-     3    0.70791644    2.30962371    1.63045521     1.300
-     4    0.74904453    1.68423326   -1.79872378     1.300
-     5   -2.16204668    1.29937783   -0.07482672     1.300
-     6    0.56087830   -2.44953096    0.38046668     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   180 )     180
-    2 (     29,   474 )     474
-    3 (      4,    11 )      11
-    4 (     11,   169 )     169
-    5 (     16,   162 )     162
-    6 (     28,   463 )     463
- number of -cosmo- surface points =      109
- molecular surface =     91.224 angstrom**2
- molecular volume  =     56.235 angstrom**3
- G(cav/disp)       =      1.316 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     302.2s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     302.2s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.861D+04 #integrals = 1.793D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6511843019  1.32D-02  4.19D-03    296.6
-                 2     -595.6512052693  7.67D-04  6.42D-04    296.6
-                 3     -595.6512056852  1.60D-04  1.36D-04    296.7
-                 4     -595.6512055777  2.94D-05  2.39D-05    296.8
-                 5     -595.6512056497  4.71D-06  3.51D-06    296.9
-                 6     -595.6512055967  2.45D-06  1.41D-06    297.0
-                 7     -595.6512056634  5.90D-07  3.61D-07    297.0
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6512056634
- (electrostatic) solvation energy =       595.6512056634 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.651205663398
-      One-electron energy =  -1005.902999780333
-      Two-electron energy =    320.822314301263
- Nuclear repulsion energy =     82.960181491789
-             COSMO energy =      6.469298323883
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0688
-    2  -25.8260
-    3  -11.2139
-    4  -10.4608
-    5   -7.9245
-    6   -7.9215
-    7   -7.9215
-    8   -1.2520
-    9   -1.0688
-   10   -0.9034
-   11   -0.5964
-   12   -0.5875
-   13   -0.4747
-   14   -0.4303
-   15   -0.4280
-   16   -0.3596
-   17   -0.3590
-   18   -0.3324
-   19    0.1616
-   20    0.3092
-   21    0.3478
-   22    0.4796
-   23    0.7319
-   24    0.8107
-   25    0.8127
-   26    0.8701
-   27    0.9604
-   28    0.9855
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.252041D+00
-              MO Center=  7.1D-01,  2.6D+00,  1.7D+00, r^2= 3.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.821134  2 F  s                 10     -0.252392  2 F  s          
-    11      0.230271  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.068758D+00
-              MO Center=  2.0D-01, -8.1D-01,  1.4D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.513061  6 Cl s                 34      0.426289  6 Cl s          
-    26     -0.410156  6 Cl s                  6      0.296821  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.034465D-01
-              MO Center= -2.5D-02,  3.0D-01, -8.7D-03, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.593854  1 C  s                 34     -0.320280  6 Cl s          
-    30     -0.271653  6 Cl s                 26      0.227067  6 Cl s          
-     1     -0.187644  1 C  s                  2      0.185869  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-5.963776D-01
-              MO Center= -1.7D-01,  6.1D-01, -1.9D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.326623  1 C  px                 7      0.261201  1 C  px         
-    21      0.218050  4 H  s                 23     -0.217728  5 H  s          
-     5     -0.193285  1 C  pz                22      0.167154  4 H  s          
-    24     -0.167516  5 H  s                  9     -0.154934  1 C  pz         
-
- Vector   12  Occ=2.000000D+00  E=-5.874564D-01
-              MO Center=  8.4D-02,  8.2D-01,  2.9D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.319133  1 C  pz                 9      0.286703  1 C  pz         
-    19      0.227049  3 H  s                  3      0.176199  1 C  px         
-     7      0.157508  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.746642D-01
-              MO Center=  2.1D-01, -7.1D-01,  1.7D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.485322  6 Cl py                36      0.391908  6 Cl py         
-    28     -0.229246  6 Cl py                 8     -0.223187  1 C  py         
-     4     -0.207409  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.303445D-01
-              MO Center=  3.0D-01, -1.0D+00,  2.7D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.501746  6 Cl pz                37      0.464223  6 Cl pz         
-    31      0.271489  6 Cl px                35      0.251009  6 Cl px         
-    29     -0.233171  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.280419D-01
-              MO Center=  2.6D-01, -1.2D+00,  1.7D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.505846  6 Cl px                35      0.469354  6 Cl px         
-    33     -0.279986  6 Cl pz                37     -0.259804  6 Cl pz         
-    27     -0.234955  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.596207D-01
-              MO Center=  7.1D-01,  2.6D+00,  1.7D+00, r^2= 4.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.582608  2 F  px                12      0.464018  2 F  px         
-    18     -0.270191  2 F  pz                14     -0.215718  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.590012D-01
-              MO Center=  7.1D-01,  2.6D+00,  1.7D+00, r^2= 4.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.463909  2 F  pz                17     -0.374523  2 F  py         
-    14      0.366762  2 F  pz                13     -0.302207  2 F  py         
-    16      0.237239  2 F  px                12      0.187793  2 F  px         
-
- Vector   18  Occ=2.000000D+00  E=-3.324025D-01
-              MO Center=  6.1D-01,  2.2D+00,  1.5D+00, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.455390  2 F  py                13      0.372289  2 F  py         
-     6      0.319922  1 C  s                 18      0.318951  2 F  pz         
-    20     -0.274513  3 H  s                 14      0.261068  2 F  pz         
-     9      0.237870  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.616285D-01
-              MO Center=  5.4D-02,  1.4D-03,  5.9D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.869632  1 C  py                36      0.713607  6 Cl py         
-     6     -0.687368  1 C  s                 34      0.409739  6 Cl s          
-     4      0.357508  1 C  py                32      0.298890  6 Cl py         
-    30      0.153359  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.091788D-01
-              MO Center= -3.7D-01,  7.8D-01, -4.7D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.968493  1 C  s                 24     -1.375030  5 H  s          
-    22     -1.349698  4 H  s                  9     -0.623216  1 C  pz         
-     7     -0.417434  1 C  px                 8      0.255387  1 C  py         
-    20     -0.198761  3 H  s                 30      0.168378  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.477741D-01
-              MO Center= -3.4D-01,  7.7D-01, -4.8D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.526952  4 H  s                 24     -1.501226  5 H  s          
-     7     -1.240224  1 C  px                 9      0.744240  1 C  pz         
-     3     -0.245778  1 C  px                 8     -0.168993  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.795757D-01
-              MO Center=  3.6D-01,  1.1D+00,  8.3D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.127321  3 H  s                  9     -1.094111  1 C  pz         
-     6     -0.943963  1 C  s                  7     -0.576986  1 C  px         
-     8     -0.549562  1 C  py                15     -0.361588  2 F  s          
-    17      0.301235  2 F  py                24     -0.302686  5 H  s          
-    22     -0.299319  4 H  s                  5     -0.204266  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.318855D-01
-              MO Center=  3.6D-01, -1.6D+00,  2.4D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.698067  6 Cl s                 34     -1.696421  6 Cl s          
-    32     -0.502278  6 Cl py                26     -0.382376  6 Cl s          
-    36      0.321908  6 Cl py                 8     -0.236189  1 C  py         
-    28      0.151771  6 Cl py         
-
- Vector   24  Occ=0.000000D+00  E= 8.106897D-01
-              MO Center=  2.7D-01, -1.1D+00,  2.2D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.054306  6 Cl pz                37     -0.968729  6 Cl pz         
-    31      0.432067  6 Cl px                35     -0.392104  6 Cl px         
-    29     -0.304533  6 Cl pz                36     -0.273387  6 Cl py         
-    32      0.249523  6 Cl py                 9     -0.229469  1 C  pz         
-    19      0.225773  3 H  s                  5      0.182832  1 C  pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.127100D-01
-              MO Center=  2.7D-01, -1.1D+00,  1.8D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.051815  6 Cl px                35     -0.965835  6 Cl px         
-    33     -0.466682  6 Cl pz                37      0.429397  6 Cl pz         
-    27     -0.303782  6 Cl px                 7     -0.277694  1 C  px         
-    23     -0.207163  5 H  s                 21      0.188922  4 H  s          
-     3      0.178449  1 C  px                32      0.163235  6 Cl py         
-
- Vector   26  Occ=0.000000D+00  E= 8.701303D-01
-              MO Center=  1.7D-01, -7.2D-01,  1.1D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.499038  6 Cl py                34      1.281453  6 Cl s          
-    32     -1.003310  6 Cl py                 8      0.980467  1 C  py         
-    30     -0.860232  6 Cl s                 35     -0.327504  6 Cl px         
-     6     -0.316157  1 C  s                  4     -0.313816  1 C  py         
-    28      0.277538  6 Cl py                31      0.235708  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.603825D-01
-              MO Center=  6.4D-02,  4.1D-01,  1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.267732  1 C  px                 9     -0.726640  1 C  pz         
-     3     -0.654958  1 C  px                35     -0.553874  6 Cl px         
-    23      0.476230  5 H  s                 21     -0.462489  4 H  s          
-     5      0.373581  1 C  pz                31      0.362472  6 Cl px         
-    37      0.322286  6 Cl pz                33     -0.212358  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.854580D-01
-              MO Center= -1.2D-01,  3.3D-01, -1.5D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.297556  1 C  pz                 7      0.723558  1 C  px         
-     5     -0.718882  1 C  pz                37     -0.548723  6 Cl pz         
-     3     -0.419554  1 C  px                19     -0.397411  3 H  s          
-    33      0.351422  6 Cl pz                21      0.325129  4 H  s          
-    23      0.311670  5 H  s                 35     -0.311220  6 Cl px         
-
-
- center of mass
- --------------
- x =   0.62181020 y =   0.39305905 z =   1.09964601
-
- moments of inertia (a.u.)
- ------------------
-         811.666933631035         -57.105440543591         -44.842566544318
-         -57.105440543591         160.606379243725        -243.350731751592
-         -44.842566544318        -243.350731751592         700.309005705114
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.69   1.99  0.37  1.49  1.24  1.59
-    2 F    9     9.81   1.98  0.42  2.47  1.57  3.36
-    3 H    1     0.65   0.40  0.25
-    4 H    1     0.74   0.47  0.26
-    5 H    1     0.74   0.47  0.26
-    6 Cl  17    17.38   2.00  1.96  5.91  1.10  2.97  0.90  2.55
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.481474      0.000000     20.157132
-     1   0 1 0     -2.347239      0.000000     14.949400
-     1   0 0 1     -3.010060      0.000000     35.974439
-
-     2   2 0 0    -21.058943      0.000000     27.441378
-     2   1 1 0     -4.847081      0.000000     34.437443
-     2   1 0 1     -3.976842      0.000000     43.667129
-     2   0 2 0    -41.752454      0.000000    333.406854
-     2   0 1 1    -13.117952      0.000000    129.332543
-     2   0 0 2    -28.835446      0.000000    107.084236
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.128191   1.272546  -0.009717   -0.004301   0.003398  -0.007275
-   2 F       1.344048   4.851435   3.311989   -0.000403   0.006954   0.000406
-   3 H       0.707916   2.309624   1.630455    0.004616  -0.004051   0.006490
-   4 H       0.749045   1.684233  -1.798724    0.002024   0.001657  -0.000640
-   5 H      -2.162047   1.299378  -0.074827   -0.002000   0.000148   0.001632
-   6 Cl      0.560878  -2.449531   0.380467    0.000063  -0.008106  -0.000612
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.39   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     8
- neb: final energy  -595.65120566339772     
- neb: running bead                     9
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.12916410    1.27590696   -0.01013158     2.000
-     2    1.76456911    4.58645337    3.95639973     1.720
-     3    0.69106276    2.30915257    1.60573264     1.300
-     4    0.73322671    1.67976577   -1.80496758     1.300
-     5   -2.16002515    1.30365499   -0.09147048     1.300
-     6    0.61616890   -2.34138982    0.47021083     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   192 )     192
-    2 (     29,   494 )     494
-    3 (      0,     0 )       0
-    4 (     11,   169 )     169
-    5 (     16,   161 )     161
-    6 (     28,   459 )     459
- number of -cosmo- surface points =      104
- molecular surface =     92.600 angstrom**2
- molecular volume  =     57.131 angstrom**3
- G(cav/disp)       =      1.323 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     303.3s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     303.3s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 109 long, buffer is 104
-rtdb_seq_get: "cosmo:qrawe" is 109 long, buffer is 104
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.818D+04 #integrals = 1.770D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6523761810  4.85D-03  1.17D-03    297.6
-                 2     -595.6523792620  1.28D-04  1.01D-04    297.7
-                 3     -595.6523788033  2.26D-05  1.69D-05    297.8
-                 4     -595.6523792809  5.18D-06  3.77D-06    297.9
-                 5     -595.6523791037  2.25D-06  1.11D-06    297.9
-                 6     -595.6523791755  6.02D-07  3.55D-07    298.0
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6523791755
- (electrostatic) solvation energy =       595.6523791755 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.652379175501
-      One-electron energy =  -1005.189852950347
-      Two-electron energy =    320.426913815633
- Nuclear repulsion energy =     82.650252052456
-             COSMO energy =      6.460307906757
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0757
-    2  -25.8137
-    3  -11.2186
-    4  -10.4684
-    5   -7.9321
-    6   -7.9289
-    7   -7.9288
-    8   -1.2386
-    9   -1.0821
-   10   -0.9078
-   11   -0.6007
-   12   -0.5948
-   13   -0.4847
-   14   -0.4336
-   15   -0.4325
-   16   -0.3487
-   17   -0.3487
-   18   -0.3296
-   19    0.1654
-   20    0.3091
-   21    0.3444
-   22    0.4619
-   23    0.7303
-   24    0.8090
-   25    0.8096
-   26    0.8643
-   27    0.9547
-   28    0.9783
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.238616D+00
-              MO Center=  9.3D-01,  2.4D+00,  2.1D+00, r^2= 3.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.826050  2 F  s                 10     -0.253043  2 F  s          
-    11      0.230071  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.082144D+00
-              MO Center=  2.2D-01, -7.3D-01,  1.7D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.509261  6 Cl s                 34      0.412423  6 Cl s          
-    26     -0.405504  6 Cl s                  6      0.311339  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.077587D-01
-              MO Center= -8.9D-03,  2.8D-01,  1.1D-02, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.591593  1 C  s                 34     -0.331562  6 Cl s          
-    30     -0.283603  6 Cl s                 26      0.235391  6 Cl s          
-     1     -0.185744  1 C  s                  2      0.182993  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.007429D-01
-              MO Center= -1.6D-01,  5.9D-01, -1.9D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.321667  1 C  px                 7      0.260795  1 C  px         
-    21      0.218073  4 H  s                 23     -0.212317  5 H  s          
-     5     -0.200957  1 C  pz                 9     -0.164050  1 C  pz         
-    22      0.162864  4 H  s                 24     -0.159265  5 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-5.947519D-01
-              MO Center=  5.9D-02,  7.4D-01,  2.4D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.318525  1 C  pz                 9      0.284006  1 C  pz         
-    19      0.230326  3 H  s                  3      0.186309  1 C  px         
-     7      0.165152  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.846882D-01
-              MO Center=  2.2D-01, -6.8D-01,  1.9D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.481051  6 Cl py                36      0.372558  6 Cl py         
-     8     -0.236490  1 C  py                28     -0.226709  6 Cl py         
-     4     -0.225117  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.336306D-01
-              MO Center=  3.2D-01, -1.0D+00,  2.9D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.499549  6 Cl pz                37      0.458381  6 Cl pz         
-    31      0.271582  6 Cl px                35      0.249152  6 Cl px         
-    29     -0.231511  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.324848D-01
-              MO Center=  2.8D-01, -1.1D+00,  2.1D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.502775  6 Cl px                35      0.462239  6 Cl px         
-    33     -0.286150  6 Cl pz                37     -0.263075  6 Cl pz         
-    27     -0.232957  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.487436D-01
-              MO Center=  9.3D-01,  2.4D+00,  2.1D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.593627  2 F  px                12      0.471663  2 F  px         
-    18     -0.249447  2 F  pz                14     -0.198447  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.486533D-01
-              MO Center=  9.3D-01,  2.4D+00,  2.1D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.483715  2 F  py                18     -0.397699  2 F  pz         
-    13      0.385196  2 F  py                14     -0.315174  2 F  pz         
-    16     -0.150592  2 F  px         
-
- Vector   18  Occ=2.000000D+00  E=-3.296018D-01
-              MO Center=  8.4D-01,  2.2D+00,  1.9D+00, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.402559  2 F  pz                17      0.384715  2 F  py         
-    14      0.328743  2 F  pz                20     -0.316253  3 H  s          
-    13      0.313610  2 F  py                 6      0.308310  1 C  s          
-     9      0.213540  1 C  pz                16      0.182570  2 F  px         
-
- Vector   19  Occ=0.000000D+00  E= 1.654249D-01
-              MO Center=  7.3D-02, -3.5D-02,  8.1D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.878660  1 C  py                 6     -0.786221  1 C  s          
-    36      0.761454  6 Cl py                34      0.465418  6 Cl s          
-     4      0.343576  1 C  py                32      0.303647  6 Cl py         
-     7     -0.160114  1 C  px                35     -0.155987  6 Cl px         
-
- Vector   20  Occ=0.000000D+00  E= 3.091205D-01
-              MO Center= -3.7D-01,  7.8D-01, -4.7D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.960342  1 C  s                 24     -1.378194  5 H  s          
-    22     -1.355061  4 H  s                  9     -0.638228  1 C  pz         
-     7     -0.426044  1 C  px                 8      0.264983  1 C  py         
-    20     -0.187964  3 H  s                 30      0.176411  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.443881D-01
-              MO Center= -3.5D-01,  7.7D-01, -4.8D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.523807  4 H  s                 24     -1.500447  5 H  s          
-     7     -1.239646  1 C  px                 9      0.742452  1 C  pz         
-     3     -0.244281  1 C  px                 8     -0.164445  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.618593D-01
-              MO Center=  3.5D-01,  1.2D+00,  8.1D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.050472  3 H  s                  9     -1.082819  1 C  pz         
-     6     -0.909832  1 C  s                  7     -0.570090  1 C  px         
-     8     -0.530621  1 C  py                22     -0.315256  4 H  s          
-    24     -0.314334  5 H  s                 15     -0.271049  2 F  s          
-     5     -0.211464  1 C  pz                17      0.208853  2 F  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.302734D-01
-              MO Center=  4.0D-01, -1.6D+00,  3.0D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34     -1.716110  6 Cl s                 30      1.697052  6 Cl s          
-    32     -0.503877  6 Cl py                26     -0.379728  6 Cl s          
-    36      0.305490  6 Cl py                 8     -0.258898  1 C  py         
-    28      0.152494  6 Cl py         
-
- Vector   24  Occ=0.000000D+00  E= 8.090031D-01
-              MO Center=  3.0D-01, -1.0D+00,  2.5D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.016439  6 Cl pz                37     -0.937778  6 Cl pz         
-    31      0.503193  6 Cl px                35     -0.459257  6 Cl px         
-    36     -0.315929  6 Cl py                32      0.299019  6 Cl py         
-    29     -0.293068  6 Cl pz                19      0.218490  3 H  s          
-     9     -0.210008  1 C  pz                 5      0.159840  1 C  pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.096359D-01
-              MO Center=  2.9D-01, -1.0D+00,  2.2D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.018990  6 Cl px                35     -0.940025  6 Cl px         
-    33     -0.546227  6 Cl pz                37      0.504523  6 Cl pz         
-    27     -0.293861  6 Cl px                 7     -0.252587  1 C  px         
-    23     -0.199306  5 H  s                 21      0.192559  4 H  s          
-     3      0.166889  1 C  px                29      0.157522  6 Cl pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.643131D-01
-              MO Center=  2.1D-01, -7.2D-01,  1.6D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.521453  6 Cl py                34      1.338846  6 Cl s          
-     8      0.998529  1 C  py                32     -0.996707  6 Cl py         
-    30     -0.875701  6 Cl s                 35     -0.364217  6 Cl px         
-     6     -0.349154  1 C  s                  4     -0.307350  1 C  py         
-    28      0.276367  6 Cl py                37     -0.274724  6 Cl pz         
-
- Vector   27  Occ=0.000000D+00  E= 9.547198D-01
-              MO Center=  6.6D-02,  4.3D-01,  1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.266321  1 C  px                 9     -0.732776  1 C  pz         
-     3     -0.654780  1 C  px                35     -0.557091  6 Cl px         
-    23      0.474254  5 H  s                 21     -0.467088  4 H  s          
-     5      0.377641  1 C  pz                31      0.351414  6 Cl px         
-    37      0.324292  6 Cl pz                33     -0.204851  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.782947D-01
-              MO Center= -1.1D-01,  3.6D-01, -1.4D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.336121  1 C  pz                 7      0.743585  1 C  px         
-     5     -0.715953  1 C  pz                37     -0.539404  6 Cl pz         
-    19     -0.433827  3 H  s                  3     -0.410317  1 C  px         
-    33      0.326707  6 Cl pz                21      0.315036  4 H  s          
-    23      0.305237  5 H  s                 35     -0.298901  6 Cl px         
-
-
- center of mass
- --------------
- x =   0.76501944 y =   0.37547710 z =   1.32182170
-
- moments of inertia (a.u.)
- ------------------
-         801.549525380827         -81.523516475792         -73.000419161360
-         -81.523516475792         228.445753990034        -272.408033985542
-         -73.000419161360        -272.408033985542         649.064205028579
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.71   1.99  0.37  1.51  1.24  1.60
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.38
-    3 H    1     0.68   0.42  0.26
-    4 H    1     0.73   0.47  0.26
-    5 H    1     0.73   0.47  0.26
-    6 Cl  17    17.32   2.00  1.96  5.91  1.10  2.97  0.90  2.48
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.897281      0.000000     24.845273
-     1   0 1 0     -2.442834      0.000000     14.422468
-     1   0 0 1     -3.710384      0.000000     43.249687
-
-     2   2 0 0    -22.162867      0.000000     40.258625
-     2   1 1 0     -6.423991      0.000000     47.334951
-     2   1 0 1     -6.293646      0.000000     67.749107
-     2   0 2 0    -39.689816      0.000000    302.136744
-     2   0 1 1    -15.318475      0.000000    145.075641
-     2   0 0 2    -33.095760      0.000000    150.481827
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.129164   1.275907  -0.010132   -0.002678  -0.001670  -0.005788
-   2 F       1.764569   4.586453   3.956400    0.002296   0.007869   0.006239
-   3 H       0.691063   2.309153   1.605733    0.001569  -0.002247   0.001474
-   4 H       0.733227   1.679766  -1.804968    0.000568   0.000251  -0.000665
-   5 H      -2.160025   1.303655  -0.091470   -0.001227  -0.000077   0.000249
-   6 Cl      0.616169  -2.341390   0.470211   -0.000528  -0.004126  -0.001510
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     9
- neb: final energy  -595.65237917550076     
- neb: sum0a,sum0b,sum0,sum0_old=   3.5540342243248535E-002   2.8432476098862920E-002   2.8432476098862920E-002   3.5540342243248535E-002                    1 T  0.10000000000000002     
- neb: imax,Gmax=                  114   7.2605856765099411E-002
-
- neb: Path Energy #                    2
- neb: ----------------------------
- neb:                     1  -595.76264208007558     
- neb:                     2  -595.75818720826965     
- neb:                     3  -595.73381184844652     
- neb:                     4  -595.68498675881278     
- neb:                     5  -595.64550945529595     
- neb:                     6  -595.63914230935006     
- neb:                     7  -595.64587434755776     
- neb:                     8  -595.65120566339772     
- neb:                     9  -595.65237917550076     
- neb:                    10  -595.64653344787507     
-
-
- XYZ FILE for bead_list:bead_list                                         
+ neb: finished bead                    10
+ neb: final energy  -595.04783025341237     
+ neb: sum0=  0.74017854581829179                       180
+
+ neb: Initial Path Energy    
+ neb: -----------------------
+ neb:                     1  -595.65115723259021     
+ neb:                     2  -595.39582571286030     
+ neb:                     3  -595.57049400511755     
+ neb:                     4  -595.56048786253746     
+ neb:                     5  -595.50186216108625     
+ neb:                     6  -595.35351744181412     
+ neb:                     7  -595.23702296930901     
+ neb:                     8  -595.15208333317344     
+ neb:                     9  -595.08766092804854     
+ neb:                    10  -595.04783025341237     
+
+
+ XYZ FILE for bead_list:bead                                              
  ------------------------------------------
                     6
- energy=  -595.76264208007558     
-C          -0.129967    1.217025    0.011417
-F          -0.349175    2.621331   -0.010145
-H           0.429645    0.964579    0.895286
-H           0.422060    0.933614   -0.867230
-H          -1.081276    0.715716    0.024032
-Cl          0.244232   -1.971061   -0.001723
+energy=   -595.651157
+C          -0.242172    0.528714   -0.336648
+F           0.328794    2.985738    1.251552
+H           0.032035    1.308003    0.323185
+H           0.261046    0.507589   -1.282406
+H          -1.287512    0.305184   -0.406538
+Cl          0.443329   -1.154023    0.502493
                     6
- energy=  -595.75818720826965     
-C          -0.128377    1.215709    0.014309
-F          -0.226926    2.625815    0.191167
-H           0.427661    0.942342    0.887170
-H           0.408038    0.930359   -0.888596
-H          -1.094436    0.719382   -0.007163
-Cl          0.311468   -1.806410    0.157490
+energy=   -595.395826
+C          -0.263863    0.556356   -0.376099
+F           0.002423    2.268655    0.847771
+H           0.099667    1.082010    0.240655
+H           0.287746    0.507288   -1.202268
+H          -1.128805    0.401677   -0.098833
+Cl          0.305450   -0.685538    0.362938
                     6
- energy=  -595.73381184844652     
-C          -0.123350    1.178216    0.017060
-F          -0.076500    2.637131    0.460873
-H           0.428691    0.938744    0.886921
-H           0.398699    0.931967   -0.920016
-H          -1.119193    0.717687   -0.025727
-Cl          0.328954   -1.673759    0.189400
+energy=   -595.570494
+C          -0.331426    0.527687   -0.644899
+F           0.228575    2.496636    1.409328
+H          -0.081179    1.361324   -0.034085
+H           0.426965    0.511108   -1.308221
+H          -1.177173    0.385652   -0.054419
+Cl          0.394665   -0.953214    0.623509
                     6
- energy=  -595.68498675881278     
-C          -0.109631    1.054712    0.006822
-F           0.052525    2.687044    0.691673
-H           0.426497    0.993700    0.900090
-H           0.408241    0.916448   -0.940456
-H          -1.138499    0.701177   -0.029598
-Cl          0.320412   -1.605323    0.184547
+energy=   -595.560488
+C          -0.309229    0.491903   -0.620921
+F           0.582800    3.219365    1.780896
+H          -0.153730    1.476735    0.049609
+H           0.420849    0.524861   -1.416096
+H          -1.416113    0.376761   -0.381001
+Cl          0.531221   -1.419824    0.805157
                     6
- energy=  -595.64550945529595     
-C          -0.094453    0.900411   -0.005354
-F           0.169522    2.737727    0.904145
-H           0.414382    1.080532    0.898731
-H           0.414321    0.907269   -0.951372
-H          -1.148626    0.691593   -0.030756
-Cl          0.310149   -1.535566    0.178371
+energy=   -595.501862
+C          -0.272212    0.467990   -0.543313
+F           0.532576    3.931360    1.833884
+H          -0.014720    1.591316    0.221553
+H           0.397198    0.527264   -1.434128
+H          -1.441968    0.211581   -1.023426
+Cl          0.520798   -1.613556    0.788825
                     6
- energy=  -595.63914230935006     
-C          -0.078212    0.771281   -0.009050
-F           0.309929    2.741035    1.143936
-H           0.396954    1.162338    0.887701
-H           0.413933    0.903421   -0.953245
-H          -1.149058    0.689699   -0.031905
-Cl          0.300106   -1.446102    0.171195
+energy=   -595.353517
+C          -0.301583    0.454595   -0.636915
+F           0.831628    4.530463    2.170431
+H           0.121566    1.809288    0.327021
+H           0.397370    0.527238   -1.433723
+H          -1.638692   -0.032252   -1.239992
+Cl          0.799166   -2.120357    0.919795
                     6
- energy=  -595.64587434755776     
-C          -0.071836    0.699387   -0.008395
-F           0.493752    2.683247    1.427398
-H           0.383165    1.209415    0.873049
-H           0.404334    0.894088   -0.952787
-H          -1.148577    0.688396   -0.033078
-Cl          0.289391   -1.364439    0.177051
+energy=   -595.237023
+C          -0.283107    0.405321   -0.646662
+F           1.017213    5.198807    2.595736
+H           0.197702    2.011216    0.499942
+H           0.395468    0.527307   -1.437362
+H          -1.803649   -0.041865   -1.506406
+Cl          1.054908   -2.623386    1.289012
                     6
- energy=  -595.65120566339772     
-C          -0.067836    0.673402   -0.005142
-F           0.711239    2.567268    1.752628
-H           0.374613    1.222200    0.862799
-H           0.396377    0.891258   -0.951843
-H          -1.144105    0.687601   -0.039597
-Cl          0.296804   -1.296235    0.201334
+energy=   -595.152083
+C          -0.281429    0.397628   -0.646715
+F           1.231510    5.855271    3.027751
+H           0.266488    2.227802    0.643636
+H           0.369595    0.548669   -1.494929
+H          -1.974721   -0.101591   -1.790409
+Cl          1.263467   -3.111282    1.648338
                     6
- energy=  -595.65237917550076     
-C          -0.068351    0.675181   -0.005361
-F           0.933769    2.427046    2.093636
-H           0.365695    1.221950    0.849717
-H           0.388007    0.888893   -0.955147
-H          -1.143036    0.689864   -0.048404
-Cl          0.326062   -1.239010    0.248825
+energy=   -595.087661
+C          -0.279716    0.394420   -0.645343
+F           1.425196    6.629883    3.421721
+H           0.330328    2.489321    0.781286
+H           0.347443    0.567809   -1.556342
+H          -2.143333   -0.190092   -2.063043
+Cl          1.390492   -3.603458    1.836728
                     6
- energy=  -595.64653344787507     
-C          -0.070309    0.672750   -0.008802
-F           1.170357    2.324796    2.451155
-H           0.361034    1.219690    0.837745
-H           0.388108    0.888905   -0.955178
-H          -1.143740    0.692089   -0.050320
-Cl          0.362171   -1.189840    0.319491
+energy=   -595.047830
+C          -0.278489    0.392031   -0.644219
+F           1.618810    7.399685    3.810026
+H           0.393519    2.748464    0.912445
+H           0.325709    0.588209   -1.628685
+H          -2.315267   -0.279580   -2.341241
+Cl          1.521820   -4.094653    2.013293
 
-      
-     NEB Method
-     algorithm      =         3 (QN Fixed Point - Damped Verlet)
-     maxiter        =        10
-     nbeads         =        10
-     nhist          =        10
-     natoms         =         6
-     stepsize       = 0.100E+00
-     trust          = 0.100E+00
-     kbeads         = 0.100E+01
-     Gmax tolerance = 0.450E-03
-     Grms tolerance = 0.300E-03
-     Xmax tolerance = 0.180E-03
-     Xrms tolerance = 0.120E-03
-      
-
-     Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
-     ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb    2    -595.676715    -595.645509    -595.762642    -595.639142  0.07261  0.01257  0.00523  0.01816    304.4
-                                                                    
-
- it,converged=                    2 F
- neb: iteration #                    3
+ neb:Path Energy, Path Distance, |G_neb|:  -11023.689253791148        18.516282627348915       0.86033629809411838     
+ neb: iteration #                    1
  neb: using fixed point
- neb: |<s|s>|,<g|s>=   9.5089306287930955E-002  0.15298053344706880     
+ neb: |<s|s>|,<g|s>=   8.6033629809411843E-002  0.74017854581829179     
  neb: taking fixed point step, running internal beads
  neb: running bead                     2
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.49424214    1.04831304   -0.71468118     2.000
+     2    0.00510695    4.31061960    1.59261924     1.720
+     3    0.20259367    2.05741685    0.48313247     1.300
+     4    0.53442413    0.96148632   -2.27852048     1.300
+     5   -2.15612388    0.75866119   -0.20226471     1.300
+     6    0.59046267   -1.32878865    0.69143346     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     17,     0 )       0
+    2 (     24,     0 )       0
+    3 (      4,     0 )       0
+    4 (     13,     0 )       0
+    5 (     12,     0 )       0
+    6 (     24,     0 )       0
+ number of -cosmo- surface points =       94
+ molecular surface =     88.670 angstrom**2
+ molecular volume  =     55.086 angstrom**3
+ G(cav/disp)       =      1.303 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -139393,31 +94641,6 @@ Cl          0.362171   -1.189840    0.319491
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.24409479    2.29170101    0.03151819     2.000
-     2   -0.43175815    4.96272397    0.35691855     1.720
-     3    0.81523134    1.77509700    1.67716431     1.300
-     4    0.77007108    1.76563100   -1.67601892     1.300
-     5   -2.06713370    1.36656644   -0.01179765     1.300
-     6    0.58959888   -3.41483110    0.29861286     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   174 )     174
-    2 (     23,   359 )     359
-    3 (     10,   133 )     133
-    4 (     10,   145 )     145
-    5 (     14,   138 )     138
-    6 (     28,   507 )     507
- number of -cosmo- surface points =      105
- molecular surface =     90.159 angstrom**2
- molecular volume  =     55.636 angstrom**3
- G(cav/disp)       =      1.311 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -139453,7 +94676,7 @@ Cl          0.362171   -1.189840    0.319491
 
 
 
- Forming initial guess at     304.4s
+ Forming initial guess at     296.8s
 
 
  Loading old vectors from job with title :
@@ -139461,7 +94684,7 @@ Cl          0.362171   -1.189840    0.319491
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     304.4s
+ Starting SCF solution at     296.8s
 
 
 
@@ -139475,281 +94698,287 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.820D+04 #integrals = 1.682D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.7584377644  1.62D-02  3.58D-03    298.7
-                 2     -595.7584545300  4.30D-04  1.65D-04    298.7
-                 3     -595.7584540667  6.41D-05  2.52D-05    298.8
-                 4     -595.7584542372  6.70D-06  2.65D-06    298.9
-                 5     -595.7584540452  8.18D-07  2.23D-07    299.0
+                 1     -595.4209457343  9.91D-02  2.42D-02    296.9
+                 2     -595.4213161939  4.76D-03  1.76D-03    296.9
+                 3     -595.4213191724  3.69D-04  2.13D-04    297.1
+                 4     -595.4213192006  5.77D-05  3.33D-05    297.3
+                 5     -595.4213192014  9.06D-06  5.23D-06    297.5
+                 6     -595.4213192050  1.42D-06  8.12D-07    297.7
+                 7     -595.4213192055  2.30D-07  1.31D-07    297.8
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7584540452
- (electrostatic) solvation energy =       595.7584540452 (******** kcal/mol)
+                 sol phase energy =      -595.4213192055
+ (electrostatic) solvation energy =       595.4213192055 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.758454045248
-      One-electron energy =  -1003.166827008787
-      Two-electron energy =    319.018812034265
- Nuclear repulsion energy =     81.848437781986
-             COSMO energy =      6.541123147287
+         Total SCF energy =   -595.421319205545
+      One-electron energy =  -1054.700003269011
+      Two-electron energy =    345.164467259594
+ Nuclear repulsion energy =    107.119695255588
+             COSMO energy =      6.994521548285
 
-        Time for solution =      0.4s
+        Time for solution =      1.0s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9721
-    2  -26.1074
-    3  -11.2216
-    4  -10.3611
-    5   -7.8239
-    6   -7.8239
-    7   -7.8239
-    8   -1.5348
-    9   -0.9471
-   10   -0.9241
-   11   -0.6617
-   12   -0.6529
-   13   -0.6193
-   14   -0.5044
-   15   -0.5027
+    1 -104.0508
+    2  -25.8194
+    3  -11.0827
+    4  -10.4568
+    5   -7.9215
+    6   -7.9155
+    7   -7.9153
+    8   -1.2780
+    9   -1.2071
+   10   -0.8669
+   11   -0.6835
+   12   -0.6439
+   13   -0.5095
+   14   -0.4183
+   15   -0.4095
    16   -0.3625
-   17   -0.3623
-   18   -0.3589
-   19    0.3028
-   20    0.3444
-   21    0.3650
-   22    0.3851
-   23    0.7439
-   24    0.8681
-   25    0.8728
-   26    0.8825
-   27    0.9583
-   28    0.9608
+   17   -0.3600
+   18   -0.2844
+   19    0.3109
+   20    0.3448
+   21    0.3891
+   22    0.5235
+   23    0.7715
+   24    0.8203
+   25    0.8344
+   26    0.8506
+   27    0.9314
+   28    1.0577
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    9  Occ=2.000000D+00  E=-9.471225D-01
-              MO Center=  1.9D-01, -9.9D-01,  1.2D-01, r^2= 2.8D+00
+ Vector    8  Occ=2.000000D+00  E=-1.278006D+00
+              MO Center=  4.8D-03,  2.0D+00,  7.3D-01, r^2= 9.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.476800  6 Cl s                 30      0.472766  6 Cl s          
-    26     -0.395557  6 Cl s                  6      0.286344  1 C  s          
+    15      0.752311  2 F  s                 10     -0.233080  2 F  s          
+    11      0.212779  2 F  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.240622D-01
-              MO Center= -8.3D-03,  4.5D-01,  7.0D-02, r^2= 3.2D+00
+ Vector    9  Occ=2.000000D+00  E=-1.207050D+00
+              MO Center=  5.6D-02,  1.1D-01,  1.5D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.495197  1 C  s                 34     -0.304219  6 Cl s          
-    30     -0.288789  6 Cl s                 26      0.244651  6 Cl s          
-    15     -0.243040  2 F  s                  2      0.181924  1 C  s          
-     1     -0.171593  1 C  s          
+     6      0.442014  1 C  s                 30      0.425812  6 Cl s          
+    26     -0.338415  6 Cl s                 15     -0.278032  2 F  s          
+    34      0.239914  6 Cl s          
 
- Vector   11  Occ=2.000000D+00  E=-6.616652D-01
-              MO Center= -1.8D-01,  1.9D+00,  1.3D-01, r^2= 1.3D+00
+ Vector   10  Occ=2.000000D+00  E=-8.669232D-01
+              MO Center=  1.3D-02,  1.1D-03,  5.4D-02, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.321529  2 F  pz                14      0.298876  2 F  pz         
-    16      0.238258  2 F  px                12      0.220951  2 F  px         
-     5      0.218639  1 C  pz                 9      0.203478  1 C  pz         
+     6      0.562642  1 C  s                 34     -0.505837  6 Cl s          
+    30     -0.385865  6 Cl s                 26      0.311096  6 Cl s          
+     1     -0.162565  1 C  s                  2      0.152847  1 C  s          
 
- Vector   12  Occ=2.000000D+00  E=-6.528684D-01
-              MO Center= -2.0D-01,  2.0D+00,  4.9D-02, r^2= 1.3D+00
+ Vector   11  Occ=2.000000D+00  E=-6.835075D-01
+              MO Center= -2.0D-01,  3.6D-01, -4.0D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.350090  2 F  px                12      0.324823  2 F  px         
-    18     -0.241141  2 F  pz                14     -0.223491  2 F  pz         
-     7      0.214317  1 C  px                 3      0.208334  1 C  px         
+     3      0.300300  1 C  px                 7      0.248218  1 C  px         
+     5     -0.211472  1 C  pz                21      0.210100  4 H  s          
+    23     -0.205148  5 H  s                  9     -0.178678  1 C  pz         
+    31      0.168834  6 Cl px         
 
- Vector   13  Occ=2.000000D+00  E=-6.192898D-01
-              MO Center= -1.8D-01,  2.1D+00,  1.6D-01, r^2= 1.3D+00
+ Vector   12  Occ=2.000000D+00  E=-6.438803D-01
+              MO Center= -1.1D-01,  5.5D-01, -7.5D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.467701  2 F  py                13      0.394364  2 F  py         
-     4     -0.266546  1 C  py                18      0.160181  2 F  pz         
+     5      0.239298  1 C  pz                19      0.213238  3 H  s          
+     4      0.202107  1 C  py                 9      0.194109  1 C  pz         
+    33      0.174306  6 Cl pz                 3      0.161555  1 C  px         
+     8      0.162194  1 C  py                15     -0.155219  2 F  s          
 
- Vector   14  Occ=2.000000D+00  E=-5.044484D-01
-              MO Center= -2.8D-01,  1.7D+00,  1.6D-01, r^2= 1.6D+00
+ Vector   13  Occ=2.000000D+00  E=-5.094866D-01
+              MO Center=  7.5D-02, -7.7D-02,  1.1D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.425983  2 F  px                12      0.357419  2 F  px         
-     3     -0.296572  1 C  px                24      0.233890  5 H  s          
-    23      0.214704  5 H  s                 19     -0.163572  3 H  s          
-     7     -0.158888  1 C  px                20     -0.156522  3 H  s          
+    32      0.411151  6 Cl py                34     -0.253453  6 Cl s          
+    36      0.237182  6 Cl py                 4     -0.228588  1 C  py         
+    33     -0.214485  6 Cl pz                 8     -0.192972  1 C  py         
+    28     -0.190323  6 Cl py                31     -0.154832  6 Cl px         
 
- Vector   15  Occ=2.000000D+00  E=-5.026586D-01
-              MO Center= -1.9D-02,  1.7D+00,  1.2D-02, r^2= 1.6D+00
+ Vector   14  Occ=2.000000D+00  E=-4.183216D-01
+              MO Center=  2.2D-01,  1.5D-02,  4.0D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.414243  2 F  pz                14      0.347580  2 F  pz         
-     5     -0.295682  1 C  pz                22      0.235991  4 H  s          
-    21      0.215061  4 H  s                 19     -0.166498  3 H  s          
-     9     -0.163815  1 C  pz                20     -0.160083  3 H  s          
+    33      0.437138  6 Cl pz                37      0.404391  6 Cl pz         
+    32      0.250316  6 Cl py                36      0.251429  6 Cl py         
+    17      0.211969  2 F  py                29     -0.201202  6 Cl pz         
+    13      0.178534  2 F  py                18      0.167532  2 F  pz         
 
- Vector   16  Occ=2.000000D+00  E=-3.624649D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.6D-01, r^2= 1.3D+00
+ Vector   15  Occ=2.000000D+00  E=-4.095168D-01
+              MO Center=  2.1D-01, -4.8D-01,  2.7D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.580263  6 Cl pz                33      0.549138  6 Cl pz         
-    29     -0.262867  6 Cl pz         
+    31      0.514109  6 Cl px                35      0.494966  6 Cl px         
+    27     -0.236657  6 Cl px                33     -0.229578  6 Cl pz         
+    37     -0.224322  6 Cl pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.623164D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.6D-01, r^2= 1.3D+00
+ Vector   16  Occ=2.000000D+00  E=-3.625391D-01
+              MO Center=  2.7D-03,  2.2D+00,  8.2D-01, r^2= 5.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.581151  6 Cl px                31      0.550305  6 Cl px         
-    27     -0.263390  6 Cl px         
+    18      0.430907  2 F  pz                16     -0.365072  2 F  px         
+    14      0.340312  2 F  pz                17     -0.298028  2 F  py         
+    12     -0.288976  2 F  px                13     -0.236441  2 F  py         
 
- Vector   18  Occ=2.000000D+00  E=-3.589012D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.6D-01, r^2= 1.4D+00
+ Vector   17  Occ=2.000000D+00  E=-3.599663D-01
+              MO Center=  6.7D-03,  2.2D+00,  8.2D-01, r^2= 6.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.575265  6 Cl py                32      0.552385  6 Cl py         
-    28     -0.263545  6 Cl py         
+    16      0.511092  2 F  px                12      0.407806  2 F  px         
+    20      0.317734  3 H  s                 18      0.304979  2 F  pz         
+    14      0.236542  2 F  pz                 6     -0.205709  1 C  s          
+    17     -0.185231  2 F  py                13     -0.159693  2 F  py         
 
- Vector   19  Occ=0.000000D+00  E= 3.027959D-01
-              MO Center= -4.0D-02,  9.9D-01,  9.2D-02, r^2= 2.9D+00
+ Vector   18  Occ=2.000000D+00  E=-2.844248D-01
+              MO Center=  8.1D-03,  1.4D+00,  4.9D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.839965  1 C  s                 20     -1.158295  3 H  s          
-    22     -0.953098  4 H  s                 24     -0.938637  5 H  s          
-     8     -0.893587  1 C  py                15      0.275148  2 F  s          
-     4     -0.213118  1 C  py                 7      0.178346  1 C  px         
-    17     -0.152067  2 F  py         
+    17      0.434135  2 F  py                 6      0.367271  1 C  s          
+    13      0.340691  2 F  py                18      0.304086  2 F  pz         
+    36     -0.255036  6 Cl py                14      0.238253  2 F  pz         
+     9      0.231284  1 C  pz                 4      0.223570  1 C  py         
+    32     -0.222246  6 Cl py                 8      0.210920  1 C  py         
 
- Vector   20  Occ=0.000000D+00  E= 3.443735D-01
-              MO Center= -1.9D-01,  1.0D+00, -2.8D-01, r^2= 2.6D+00
+ Vector   19  Occ=0.000000D+00  E= 3.108723D-01
+              MO Center= -8.5D-02, -4.7D-02, -1.4D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.090362  1 C  s                 22     -1.048070  4 H  s          
-    24     -0.885998  5 H  s                  9     -0.832776  1 C  pz         
-    20      0.760115  3 H  s                  7     -0.451893  1 C  px         
-    15     -0.410242  2 F  s                  8      0.360770  1 C  py         
-    17      0.346348  2 F  py                 5     -0.184045  1 C  pz         
+     6      2.664069  1 C  s                 34     -1.285822  6 Cl s          
+    36     -1.008309  6 Cl py                 8     -0.998425  1 C  py         
+    24     -0.911930  5 H  s                 22     -0.774969  4 H  s          
+    37      0.677705  6 Cl pz                35      0.489784  6 Cl px         
+     9      0.304694  1 C  pz                 4     -0.226305  1 C  py         
 
- Vector   21  Occ=0.000000D+00  E= 3.649569D-01
-              MO Center= -4.0D-01,  8.4D-01, -3.6D-01, r^2= 2.6D+00
+ Vector   20  Occ=0.000000D+00  E= 3.447590D-01
+              MO Center= -1.5D-01,  3.9D-01, -5.9D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.530026  5 H  s                 22      1.406998  4 H  s          
-     7     -1.194291  1 C  px                 9      0.656288  1 C  pz         
-     3     -0.282611  1 C  px                 5      0.156926  1 C  pz         
-    16      0.153803  2 F  px         
+    22      1.365272  4 H  s                  6     -0.949912  1 C  s          
+    24      0.940237  5 H  s                  9      0.932792  1 C  pz         
+    36     -0.651337  6 Cl py                34     -0.641449  6 Cl s          
+     8     -0.563112  1 C  py                 7      0.439782  1 C  px         
+    37      0.296233  6 Cl pz                35      0.283478  6 Cl px         
 
- Vector   22  Occ=0.000000D+00  E= 3.851277D-01
-              MO Center=  2.3D-01,  1.1D+00,  5.9D-01, r^2= 2.2D+00
+ Vector   21  Occ=0.000000D+00  E= 3.891264D-01
+              MO Center= -6.4D-01,  3.4D-01, -6.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.566051  3 H  s                  9     -0.935628  1 C  pz         
-     6     -0.863457  1 C  s                  8     -0.610020  1 C  py         
-    15      0.514440  2 F  s                  7     -0.503519  1 C  px         
-    24     -0.438592  5 H  s                 17     -0.401868  2 F  py         
-    22     -0.370960  4 H  s                  5     -0.203531  1 C  pz         
+    24      2.314240  5 H  s                 22     -1.886578  4 H  s          
+     7      1.658013  1 C  px                 9     -1.175566  1 C  pz         
+     6     -0.411571  1 C  s                 20      0.228892  3 H  s          
+     3      0.211643  1 C  px                37      0.166633  6 Cl pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.438669D-01
-              MO Center=  2.9D-01, -1.7D+00,  1.4D-01, r^2= 2.9D+00
+ Vector   22  Occ=0.000000D+00  E= 5.234698D-01
+              MO Center=  1.4D-01,  6.9D-01,  2.0D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.744124  6 Cl s                 34     -1.608194  6 Cl s          
-    26     -0.416441  6 Cl s                  6     -0.398034  1 C  s          
-     4     -0.262043  1 C  py                32     -0.195351  6 Cl py         
-    20      0.185408  3 H  s                 36      0.176279  6 Cl py         
-     8      0.151605  1 C  py         
+    20      3.036033  3 H  s                  6     -1.852610  1 C  s          
+     9     -1.222087  1 C  pz                 8     -1.032151  1 C  py         
+     7     -0.865795  1 C  px                30     -0.570429  6 Cl s          
+    34      0.571859  6 Cl s                 15     -0.553910  2 F  s          
+    24     -0.508110  5 H  s                 17      0.317875  2 F  py         
 
- Vector   24  Occ=0.000000D+00  E= 8.681188D-01
-              MO Center=  2.5D-01, -1.4D+00,  1.6D-01, r^2= 2.9D+00
+ Vector   23  Occ=0.000000D+00  E= 7.714884D-01
+              MO Center=  4.1D-01, -1.0D+00,  4.4D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.828757  6 Cl pz                31      0.813314  6 Cl px         
-    37      0.765504  6 Cl pz                35     -0.751527  6 Cl px         
-     9      0.369968  1 C  pz                 7     -0.360643  1 C  px         
-    21      0.250239  4 H  s                 29      0.240912  6 Cl pz         
-    27     -0.236401  6 Cl px                23     -0.168913  5 H  s          
+    34      1.147564  6 Cl s                 30     -1.036272  6 Cl s          
+    32      0.846765  6 Cl py                36     -0.712081  6 Cl py         
+     8      0.451496  1 C  py                 6      0.383515  1 C  s          
+    20     -0.348273  3 H  s                 33     -0.328103  6 Cl pz         
+    31     -0.305269  6 Cl px                35      0.253222  6 Cl px         
 
- Vector   25  Occ=0.000000D+00  E= 8.727848D-01
-              MO Center=  2.8D-01, -1.5D+00,  1.4D-01, r^2= 2.8D+00
+ Vector   24  Occ=0.000000D+00  E= 8.202933D-01
+              MO Center=  1.7D-01, -7.5D-01,  1.1D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.847414  6 Cl px                33      0.805318  6 Cl pz         
-    35     -0.784768  6 Cl px                37     -0.746839  6 Cl pz         
-     9     -0.347848  1 C  pz                 7     -0.340598  1 C  px         
-    27     -0.246141  6 Cl px                29     -0.233845  6 Cl pz         
-    23     -0.202237  5 H  s                 19      0.174530  3 H  s          
+    37      1.080742  6 Cl pz                33     -0.948291  6 Cl pz         
+    34     -0.822638  6 Cl s                 35      0.646340  6 Cl px         
+    30      0.567057  6 Cl s                 31     -0.553381  6 Cl px         
+    32     -0.359148  6 Cl py                24      0.293371  5 H  s          
+    29      0.265465  6 Cl pz                22      0.255125  4 H  s          
 
- Vector   26  Occ=0.000000D+00  E= 8.824569D-01
-              MO Center=  1.9D-01, -9.8D-01,  1.1D-01, r^2= 3.6D+00
+ Vector   25  Occ=0.000000D+00  E= 8.344148D-01
+              MO Center=  3.6D-01, -7.1D-01,  3.5D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.026101  6 Cl py                36     -0.922949  6 Cl py         
-     4     -0.501561  1 C  py                 8      0.376296  1 C  py         
-     6     -0.337097  1 C  s                 28     -0.299775  6 Cl py         
-    33      0.236166  6 Cl pz                37     -0.223531  6 Cl pz         
-    20      0.218118  3 H  s                 19      0.175440  3 H  s          
+    35     -1.096748  6 Cl px                31      1.027131  6 Cl px         
+    37      0.706699  6 Cl pz                33     -0.637109  6 Cl pz         
+    24     -0.331093  5 H  s                 22      0.308301  4 H  s          
+    27     -0.290704  6 Cl px                29      0.179100  6 Cl pz         
+     9     -0.154077  1 C  pz                36     -0.150455  6 Cl py         
 
- Vector   27  Occ=0.000000D+00  E= 9.582859D-01
-              MO Center= -1.5D-01,  1.0D+00, -1.1D-01, r^2= 2.6D+00
+ Vector   26  Occ=0.000000D+00  E= 8.506465D-01
+              MO Center= -3.6D-01,  2.0D-01, -3.9D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.194536  1 C  pz                 7      0.800739  1 C  px         
-     5     -0.634899  1 C  pz                19     -0.515476  3 H  s          
-     3     -0.428353  1 C  px                33      0.311317  6 Cl pz         
-    37     -0.312859  6 Cl pz                23      0.303817  5 H  s          
-    21      0.241674  4 H  s                 31      0.192490  6 Cl px         
+    34      1.601160  6 Cl s                 30     -1.168705  6 Cl s          
+    20     -0.749160  3 H  s                  8      0.696167  1 C  py         
+    36      0.697529  6 Cl py                 7      0.599393  1 C  px         
+     9      0.550775  1 C  pz                24     -0.470963  5 H  s          
+    22     -0.450138  4 H  s                 23      0.421269  5 H  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.608115D-01
-              MO Center= -5.4D-02,  9.3D-01,  1.4D-01, r^2= 2.9D+00
+ Vector   27  Occ=0.000000D+00  E= 9.313921D-01
+              MO Center=  3.2D-01,  5.1D-01,  2.0D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.109752  1 C  px                 9     -0.741313  1 C  pz         
-     3     -0.612535  1 C  px                21     -0.476434  4 H  s          
-    23      0.444287  5 H  s                  5      0.414257  1 C  pz         
-    35     -0.348570  6 Cl px                31      0.346115  6 Cl px         
-    37      0.244247  6 Cl pz                33     -0.242898  6 Cl pz         
+    20      1.818440  3 H  s                 34     -1.467147  6 Cl s          
+    36     -1.173739  6 Cl py                30      0.959083  6 Cl s          
+     7      0.765613  1 C  px                32      0.525269  6 Cl py         
+    15     -0.456147  2 F  s                  6     -0.409600  1 C  s          
+    19     -0.401113  3 H  s                  4     -0.394822  1 C  py         
+
+ Vector   28  Occ=0.000000D+00  E= 1.057720D+00
+              MO Center= -7.9D-02,  6.2D-01, -1.2D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     -1.523230  1 C  pz                 7      1.385231  1 C  px         
+    34      1.016591  6 Cl s                 20     -0.888480  3 H  s          
+    22     -0.839670  4 H  s                 24      0.749919  5 H  s          
+     8      0.735078  1 C  py                36      0.717064  6 Cl py         
+     5      0.658462  1 C  pz                21     -0.549570  4 H  s          
 
 
  center of mass
  --------------
- x =   0.13045437 y =   0.10606070 z =   0.25496923
+ x =   0.19399286 y =   0.75105088 z =   0.63554038
 
  moments of inertia (a.u.)
  ------------------
-         952.856365226946         118.798919009329          -0.943698644634
-         118.798919009329          27.543824154155           3.003638495890
-          -0.943698644634           3.003638495890         966.937559949545
+         443.488664548102          43.998245092917          -9.474862960505
+          43.998245092917          66.219642409878         -55.016897610703
+          -9.474862960505         -55.016897610703         412.352357102067
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.19   1.99  0.38  1.54  1.02  1.26
-    2 F    9     9.46   1.98  0.44  2.46  1.55  3.03
-    3 H    1     0.78   0.49  0.29
-    4 H    1     0.79   0.48  0.31
-    5 H    1     0.79   0.49  0.30
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.14
+    1 C    6     7.04   1.99  0.39  1.88  1.23  1.55
+    2 F    9     9.81   1.98  0.42  2.49  1.56  3.35
+    3 H    1     0.55   0.50  0.05
+    4 H    1     0.76   0.51  0.25
+    5 H    1     0.75   0.54  0.20
+    6 Cl  17    17.10   2.00  1.96  5.91  1.11  3.12  0.86  2.15
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -139758,19 +94987,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.496971      0.000000      4.190958
-     1   0 1 0      2.239326      0.000000      5.269888
-     1   0 0 1     -0.422085      0.000000      8.467142
+     1   1 0 0     -0.312142      0.000000      5.699269
+     1   0 1 0     -2.703981      0.000000     26.273612
+     1   0 0 1     -1.618211      0.000000     19.802202
 
-     2   2 0 0    -20.557523      0.000000     13.475539
-     2   1 1 0      2.762929      0.000000    -56.886192
-     2   1 0 1     -0.066957      0.000000      1.660978
-     2   0 2 0    -40.242167      0.000000    459.543164
-     2   0 1 1      0.395837      0.000000     -0.958360
-     2   0 0 2    -20.248653      0.000000      8.290421
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -19.192030      0.000000     12.368395
+     2   1 1 0      0.581818      0.000000    -16.953904
+     2   1 0 1     -0.893001      0.000000      8.449361
+     2   0 2 0    -36.120697      0.000000    209.576268
+     2   0 1 1     -5.006633      0.000000     40.322040
+     2   0 0 2    -21.768732      0.000000     39.485887
 
                               NWChem Gradients Module
                               -----------------------
@@ -139787,42 +95013,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.244095   2.291701   0.031518   -0.009977  -0.001969  -0.009094
-   2 F      -0.431758   4.962724   0.356919    0.010145  -0.000374   0.016192
-   3 H       0.815231   1.775097   1.677164   -0.000332   0.015285   0.001641
-   4 H       0.770071   1.765631  -1.676019    0.001552  -0.010580  -0.005553
-   5 H      -2.067134   1.366566  -0.011798   -0.000720  -0.009426  -0.003550
-   6 Cl      0.589599  -3.414831   0.298613   -0.000668   0.007064   0.000364
+   1 C      -0.494242   1.048313  -0.714681    0.001234   0.028965   0.163964
+   2 F       0.005107   4.310620   1.592619   -0.006705  -0.087261  -0.061856
+   3 H       0.202594   2.057417   0.483132   -0.053949  -0.172666  -0.079163
+   4 H       0.534424   0.961486  -2.278520    0.002425  -0.028755   0.095042
+   5 H      -2.156124   0.758661  -0.202265    0.175942  -0.023504   0.016689
+   6 Cl      0.590463  -1.328789   0.691433   -0.118946   0.283219  -0.134675
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     2
- neb: final energy  -595.75845404524841     
+ neb: final energy  -595.42131920554471     
  neb: running bead                     3
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.62701348    0.99781877   -1.21871488     2.000
+     2    0.44156979    4.72841022    2.68552492     1.720
+     3   -0.15834361    2.58656589   -0.07270595     1.300
+     4    0.81315897    0.96402002   -2.48435122     1.300
+     5   -2.23367760    0.72632905   -0.10663806     1.300
+     6    0.75131878   -1.81355361    1.18934005     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     22,     0 )       0
+    2 (     28,     0 )       0
+    3 (      8,     0 )       0
+    4 (     12,     0 )       0
+    5 (     13,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      109
+ molecular surface =    105.902 angstrom**2
+ molecular volume  =     65.541 angstrom**3
+ G(cav/disp)       =      1.390 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -139831,31 +95083,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.21485948    2.23666522    0.04507855     2.000
-     2   -0.14786751    4.97508068    0.86336536     1.720
-     3    0.80285673    1.75191142    1.67534094     1.300
-     4    0.75142670    1.77332558   -1.73048167     1.300
-     5   -2.11105058    1.36865789   -0.04403034     1.300
-     6    0.62177754   -3.16591241    0.35693043     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     17,   169 )     169
-    2 (     24,   369 )     369
-    3 (      9,   121 )     121
-    4 (      9,   146 )     146
-    5 (     14,   143 )     143
-    6 (     28,   501 )     501
- number of -cosmo- surface points =      101
- molecular surface =     89.653 angstrom**2
- molecular volume  =     55.283 angstrom**3
- G(cav/disp)       =      1.308 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -139891,7 +95118,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at     305.3s
+ Forming initial guess at     298.0s
 
 
  Loading old vectors from job with title :
@@ -139899,461 +95126,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     305.3s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 101
-rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 101
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.907D+04 #integrals = 1.732D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7363397526  4.45D-02  9.55D-03    299.6
-                 2     -595.7364869518  1.31D-03  7.55D-04    299.6
-                 3     -595.7364875073  1.36D-04  4.38D-05    299.7
-                 4     -595.7364874236  1.90D-05  6.15D-06    299.8
-                 5     -595.7364873950  2.89D-06  1.21D-06    299.9
-                 6     -595.7364874667  5.03D-07  1.67D-07    299.9
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7364874667
- (electrostatic) solvation energy =       595.7364874667 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.736487466733
-      One-electron energy =  -1004.686034212314
-      Two-electron energy =    319.897454943695
- Nuclear repulsion energy =     82.456749953581
-             COSMO energy =      6.595341848305
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9721
-    2  -26.0893
-    3  -11.2268
-    4  -10.3611
-    5   -7.8239
-    6   -7.8239
-    7   -7.8238
-    8   -1.4996
-    9   -0.9509
-   10   -0.9196
-   11   -0.6526
-   12   -0.6269
-   13   -0.5849
-   14   -0.5058
-   15   -0.5017
-   16   -0.3628
-   17   -0.3626
-   18   -0.3573
-   19    0.2873
-   20    0.3097
-   21    0.3571
-   22    0.3875
-   23    0.7436
-   24    0.8658
-   25    0.8746
-   26    0.8987
-   27    0.9589
-   28    0.9697
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.499614D+00
-              MO Center= -7.9D-02,  2.5D+00,  4.3D-01, r^2= 4.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.780689  2 F  s                 10     -0.246134  2 F  s          
-    11      0.234621  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.509113D-01
-              MO Center=  2.1D-01, -8.5D-01,  1.5D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.466406  6 Cl s                 34      0.468228  6 Cl s          
-    26     -0.389922  6 Cl s                  6      0.298477  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.195759D-01
-              MO Center=  3.2D-02,  3.9D-01,  1.1D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.500430  1 C  s                 34     -0.318605  6 Cl s          
-    30     -0.297878  6 Cl s                 26      0.253356  6 Cl s          
-    15     -0.218376  2 F  s                  2      0.181477  1 C  s          
-     1     -0.171750  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.525611D-01
-              MO Center= -8.1D-02,  1.8D+00,  2.1D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.260870  1 C  pz                18      0.243355  2 F  pz         
-    17     -0.229597  2 F  py                14      0.226613  2 F  pz         
-     9      0.215566  1 C  pz                13     -0.204460  2 F  py         
-    16      0.165619  2 F  px                19      0.159042  3 H  s          
-    12      0.152710  2 F  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.268676D-01
-              MO Center= -1.4D-01,  1.9D+00,  1.8D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.363363  2 F  px                12      0.333459  2 F  px         
-     7      0.239901  1 C  px                 3      0.229232  1 C  px         
-    18     -0.195014  2 F  pz                14     -0.179142  2 F  pz         
-
- Vector   13  Occ=2.000000D+00  E=-5.849003D-01
-              MO Center= -6.9D-02,  2.2D+00,  3.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.367182  2 F  py                18      0.330291  2 F  pz         
-    13      0.305979  2 F  py                14      0.284820  2 F  pz         
-     4     -0.236536  1 C  py                 8     -0.166005  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-5.058387D-01
-              MO Center= -1.5D-01,  1.7D+00,  5.8D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.343049  2 F  px                12      0.289389  2 F  px         
-    18     -0.265216  2 F  pz                 3     -0.227838  1 C  px         
-    14     -0.224412  2 F  pz                22     -0.225119  4 H  s          
-    24      0.201360  5 H  s                 21     -0.199011  4 H  s          
-     5      0.178900  1 C  pz                23      0.178733  5 H  s          
-
- Vector   15  Occ=2.000000D+00  E=-5.017260D-01
-              MO Center= -3.1D-02,  1.8D+00,  3.9D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.288602  2 F  pz                16      0.280269  2 F  px         
-    17     -0.252244  2 F  py                14      0.246160  2 F  pz         
-    12      0.237173  2 F  px                19     -0.218460  3 H  s          
-     5     -0.212500  1 C  pz                13     -0.208090  2 F  py         
-     3     -0.186837  1 C  px                20     -0.172181  3 H  s          
-
- Vector   16  Occ=2.000000D+00  E=-3.628352D-01
-              MO Center=  3.3D-01, -1.7D+00,  1.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.553211  6 Cl pz                33      0.523386  6 Cl pz         
-    29     -0.250561  6 Cl pz                35      0.167620  6 Cl px         
-    31      0.158667  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.625768D-01
-              MO Center=  3.3D-01, -1.7D+00,  1.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.556953  6 Cl px                31      0.527055  6 Cl px         
-    27     -0.252284  6 Cl px                37     -0.163824  6 Cl pz         
-    33     -0.154950  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.572896D-01
-              MO Center=  3.2D-01, -1.6D+00,  2.0D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.573039  6 Cl py                32      0.547717  6 Cl py         
-    28     -0.261367  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 2.872821D-01
-              MO Center= -2.0D-02,  1.4D+00,  2.3D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.042879  3 H  s                  8      0.911119  1 C  py         
-     6     -0.572599  1 C  s                 15     -0.447315  2 F  s          
-    17      0.368530  2 F  py                 9     -0.341482  1 C  pz         
-     4      0.334617  1 C  py                 7     -0.306559  1 C  px         
-    13      0.202872  2 F  py                24      0.170266  5 H  s          
-
- Vector   20  Occ=0.000000D+00  E= 3.097237D-01
-              MO Center= -3.3D-01,  8.2D-01, -3.9D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.064938  1 C  s                 24     -1.262735  5 H  s          
-    22     -1.247122  4 H  s                 20     -0.436694  3 H  s          
-     9     -0.404016  1 C  pz                 8     -0.261661  1 C  py         
-     7     -0.216829  1 C  px                 1     -0.169038  1 C  s          
-    30      0.162114  6 Cl s                 17      0.154267  2 F  py         
-
- Vector   21  Occ=0.000000D+00  E= 3.570916D-01
-              MO Center= -3.3D-01,  8.6D-01, -4.1D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.426969  5 H  s                 22      1.413642  4 H  s          
-     7     -1.168054  1 C  px                 9      0.613279  1 C  pz         
-     3     -0.285535  1 C  px                 8     -0.159161  1 C  py         
-     5      0.152129  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.874949D-01
-              MO Center=  3.0D-01,  1.0D+00,  6.5D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.863971  3 H  s                  9     -1.231171  1 C  pz         
-     6     -0.737328  1 C  s                 22     -0.657063  4 H  s          
-     7     -0.581071  1 C  px                24     -0.495273  5 H  s          
-     8     -0.383159  1 C  py                15      0.361339  2 F  s          
-    17     -0.310449  2 F  py                 5     -0.250462  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.435598D-01
-              MO Center=  3.1D-01, -1.6D+00,  1.7D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.739260  6 Cl s                 34     -1.597709  6 Cl s          
-    26     -0.416640  6 Cl s                  6     -0.344955  1 C  s          
-     4     -0.252924  1 C  py                32     -0.223430  6 Cl py         
-    36      0.210816  6 Cl py                20      0.192834  3 H  s          
-     8      0.176119  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.658026D-01
-              MO Center=  2.7D-01, -1.3D+00,  1.9D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.942387  6 Cl px                35     -0.866654  6 Cl px         
-    33     -0.655631  6 Cl pz                37      0.602920  6 Cl pz         
-     7     -0.417732  1 C  px                 9      0.304902  1 C  pz         
-    27     -0.274233  6 Cl px                21      0.244028  4 H  s          
-    23     -0.210932  5 H  s                 29      0.190792  6 Cl pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.745785D-01
-              MO Center=  2.7D-01, -1.4D+00,  1.5D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.964527  6 Cl pz                37     -0.895645  6 Cl pz         
-    31      0.676318  6 Cl px                35     -0.626859  6 Cl px         
-     9     -0.501961  1 C  pz                 7     -0.320068  1 C  px         
-    29     -0.279998  6 Cl pz                20      0.262841  3 H  s          
-    19      0.202793  3 H  s                 27     -0.196397  6 Cl px         
-
- Vector   26  Occ=0.000000D+00  E= 8.986544D-01
-              MO Center=  2.2D-01, -9.6D-01,  1.5D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.068012  6 Cl py                36     -0.959697  6 Cl py         
-     4     -0.464588  1 C  py                 8      0.353184  1 C  py         
-    28     -0.311558  6 Cl py                 6     -0.278085  1 C  s          
-    20      0.207151  3 H  s                 19      0.172172  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.589416D-01
-              MO Center= -1.5D-01,  9.4D-01, -1.0D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.273071  1 C  pz                 7      0.781393  1 C  px         
-     5     -0.645250  1 C  pz                19     -0.486275  3 H  s          
-     3     -0.423816  1 C  px                37     -0.342888  6 Cl pz         
-    33      0.336104  6 Cl pz                23      0.290147  5 H  s          
-    21      0.256316  4 H  s                 20     -0.211904  3 H  s          
-
- Vector   28  Occ=0.000000D+00  E= 9.696578D-01
-              MO Center= -1.7D-02,  8.6D-01,  1.3D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.067509  1 C  px                 9     -0.703688  1 C  pz         
-     3     -0.621972  1 C  px                21     -0.471826  4 H  s          
-    23      0.443278  5 H  s                  5      0.396959  1 C  pz         
-    35     -0.397415  6 Cl px                31      0.385385  6 Cl px         
-    37      0.252916  6 Cl pz                33     -0.246195  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.22893167 y =   0.22586266 z =   0.42505718
-
- moments of inertia (a.u.)
- ------------------
-         897.417983392255          92.297730354443           1.355614745976
-          92.297730354443          28.607566801780         -36.479940159576
-           1.355614745976         -36.479940159576         901.976197883578
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.23   1.99  0.38  1.51  1.05  1.31
-    2 F    9     9.46   1.98  0.44  2.44  1.55  3.04
-    3 H    1     0.75   0.50  0.25
-    4 H    1     0.78   0.47  0.31
-    5 H    1     0.79   0.47  0.31
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.13
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.627646      0.000000      7.393486
-     1   0 1 0      1.877897      0.000000      9.269101
-     1   0 0 1     -0.697796      0.000000     14.009406
-
-     2   2 0 0    -20.509196      0.000000     12.711851
-     2   1 1 0      2.274432      0.000000    -43.118920
-     2   1 0 1     -0.091509      0.000000      2.703425
-     2   0 2 0    -39.463862      0.000000    431.257003
-     2   0 1 1     -0.523134      0.000000     19.858665
-     2   0 0 2    -20.412748      0.000000     14.689852
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.214859   2.236665   0.045079    0.001010  -0.026119  -0.015910
-   2 F      -0.147868   4.975081   0.863365    0.019658   0.018739   0.039822
-   3 H       0.802857   1.751911   1.675341   -0.008191   0.037461  -0.003443
-   4 H       0.751427   1.773326  -1.730482    0.001581  -0.020405  -0.013920
-   5 H      -2.111051   1.368658  -0.044030   -0.012910  -0.022820  -0.007536
-   6 Cl      0.621778  -3.165912   0.356930   -0.001148   0.013144   0.000987
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     3
- neb: final energy  -595.73648746673291     
- neb: running bead                     4
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.20122694    1.99604104    0.02390421     2.000
-     2    0.10633947    5.06773555    1.31635379     1.720
-     3    0.80978604    1.86751588    1.70485731     1.300
-     4    0.77158338    1.74161194   -1.77028961     1.300
-     5   -2.14731992    1.33547590   -0.05094784     1.300
-     6    0.60420711   -3.03000718    0.34644637     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   165 )     165
-    2 (     24,   386 )     386
-    3 (      8,   108 )     108
-    4 (     10,   152 )     152
-    5 (     14,   145 )     145
-    6 (     28,   489 )     489
- number of -cosmo- surface points =      103
- molecular surface =     89.170 angstrom**2
- molecular volume  =     54.891 angstrom**3
- G(cav/disp)       =      1.306 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     306.3s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     306.3s
+ Starting SCF solution at     298.0s
 
 
 
@@ -140367,1620 +95140,276 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.932D+04 #integrals = 1.749D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6860574444  1.45D-02  4.11D-03    300.5
-                 2     -595.6860759830  3.29D-04  1.79D-04    300.6
-                 3     -595.6860765008  5.51D-05  2.09D-05    300.7
-                 4     -595.6860765592  6.66D-06  2.53D-06    300.8
-                 5     -595.6860766402  4.68D-07  2.19D-07    300.8
+                 1     -595.5723269014  2.91D-02  8.17D-03    298.0
+                 2     -595.5723729813  1.06D-03  4.67D-04    298.1
+                 3     -595.5723733656  1.61D-04  1.28D-04    298.4
+                 4     -595.5723733733  3.69D-05  3.01D-05    298.6
+                 5     -595.5723733720  8.68D-06  7.09D-06    298.9
+                 6     -595.5723733680  2.06D-06  1.67D-06    299.0
+                 7     -595.5723733758  4.79D-07  3.91D-07    299.1
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6860766402
- (electrostatic) solvation energy =       595.6860766402 (******** kcal/mol)
+                 sol phase energy =      -595.5723733758
+ (electrostatic) solvation energy =       595.5723733758 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.686076640248
-      One-electron energy =  -1002.452082755789
-      Two-electron energy =    319.026862798238
- Nuclear repulsion energy =     81.155603244571
-             COSMO energy =      6.583540072732
+         Total SCF energy =   -595.572373375808
+      One-electron energy =  -1011.737177071039
+      Two-electron energy =    323.786334998543
+ Nuclear repulsion energy =     85.513484118029
+             COSMO energy =      6.864984578660
 
-        Time for solution =      0.4s
+        Time for solution =      1.1s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9778
-    2  -26.0223
-    3  -11.2430
-    4  -10.3669
-    5   -7.8298
-    6   -7.8295
-    7   -7.8295
-    8   -1.4142
-    9   -0.9626
-   10   -0.9207
-   11   -0.6380
-   12   -0.6011
-   13   -0.5043
-   14   -0.4975
-   15   -0.4710
-   16   -0.3675
-   17   -0.3671
-   18   -0.3565
-   19    0.1972
-   20    0.3001
-   21    0.3512
-   22    0.3703
-   23    0.7418
-   24    0.8564
-   25    0.8622
-   26    0.9188
-   27    0.9574
-   28    0.9600
+    1 -104.0574
+    2  -25.8128
+    3  -11.2263
+    4  -10.4490
+    5   -7.9125
+    6   -7.9100
+    7   -7.9098
+    8   -1.2386
+    9   -1.0709
+   10   -0.9353
+   11   -0.6979
+   12   -0.5509
+   13   -0.4440
+   14   -0.4256
+   15   -0.4142
+   16   -0.3489
+   17   -0.3484
+   18   -0.3297
+   19    0.1223
+   20    0.2568
+   21    0.3903
+   22    0.4249
+   23    0.7319
+   24    0.8135
+   25    0.8439
+   26    0.8823
+   27    0.9316
+   28    1.0493
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.414229D+00
-              MO Center=  5.3D-02,  2.6D+00,  6.7D-01, r^2= 4.1D-01
+ Vector    8  Occ=2.000000D+00  E=-1.238606D+00
+              MO Center=  2.3D-01,  2.5D+00,  1.4D+00, r^2= 3.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.797961  2 F  s                 10     -0.249901  2 F  s          
-    11      0.237548  2 F  s          
+    15      0.827033  2 F  s                 10     -0.253035  2 F  s          
+    11      0.229640  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-9.625748D-01
-              MO Center=  1.7D-01, -6.6D-01,  1.3D-01, r^2= 2.4D+00
+ Vector    9  Occ=2.000000D+00  E=-1.070938D+00
+              MO Center=  1.3D-01, -3.7D-01,  2.0D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.444720  6 Cl s                 34      0.436859  6 Cl s          
-    26     -0.369646  6 Cl s                  6      0.340539  1 C  s          
+    30      0.458836  6 Cl s                 34      0.382323  6 Cl s          
+     6      0.378185  1 C  s                 26     -0.368748  6 Cl s          
 
- Vector   10  Occ=2.000000D+00  E=-9.207401D-01
-              MO Center=  5.7D-02,  1.0D-01,  9.2D-02, r^2= 2.8D+00
+ Vector   10  Occ=2.000000D+00  E=-9.352540D-01
+              MO Center= -3.0D-02,  8.2D-02, -1.1D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.490001  1 C  s                 34     -0.359988  6 Cl s          
-    30     -0.330897  6 Cl s                 26      0.282590  6 Cl s          
-     2      0.182907  1 C  s                  1     -0.168959  1 C  s          
-    15     -0.153430  2 F  s          
+     6      0.525342  1 C  s                 34     -0.383461  6 Cl s          
+    30     -0.348457  6 Cl s                 26      0.289522  6 Cl s          
+     2      0.178213  1 C  s                  1     -0.171855  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.380093D-01
-              MO Center= -1.8D-02,  1.3D+00,  2.3D-01, r^2= 1.5D+00
+ Vector   11  Occ=2.000000D+00  E=-6.978680D-01
+              MO Center= -2.7D-01,  4.7D-01, -6.8D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.315682  1 C  pz                 9      0.234151  1 C  pz         
-    19      0.222799  3 H  s                 17     -0.206615  2 F  py         
-    13     -0.183283  2 F  py                 3      0.181017  1 C  px         
-    20      0.151552  3 H  s          
+     3      0.309085  1 C  px                 7      0.277684  1 C  px         
+     5     -0.260668  1 C  pz                21      0.238519  4 H  s          
+     9     -0.236037  1 C  pz                23     -0.204647  5 H  s          
 
- Vector   12  Occ=2.000000D+00  E=-6.011188D-01
-              MO Center= -1.8D-01,  1.2D+00, -7.8D-02, r^2= 1.5D+00
+ Vector   12  Occ=2.000000D+00  E=-5.509244D-01
+              MO Center= -2.1D-01,  5.2D-01, -2.7D-01, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.317109  1 C  px                 7      0.266388  1 C  px         
-    21      0.207107  4 H  s                 23     -0.206536  5 H  s          
-     5     -0.186962  1 C  pz                16      0.169674  2 F  px         
-     9     -0.157385  1 C  pz                12      0.155222  2 F  px         
-    22      0.150064  4 H  s                 24     -0.150250  5 H  s          
+     4      0.307569  1 C  py                 8      0.268564  1 C  py         
+    19      0.231269  3 H  s                 20      0.187932  3 H  s          
+     5      0.169659  1 C  pz                33      0.151778  6 Cl pz         
 
- Vector   13  Occ=2.000000D+00  E=-5.042941D-01
-              MO Center=  4.2D-02,  2.4D+00,  6.1D-01, r^2= 1.1D+00
+ Vector   13  Occ=2.000000D+00  E=-4.440462D-01
+              MO Center=  2.2D-01, -6.6D-01,  3.6D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.494453  2 F  pz                14      0.420850  2 F  pz         
-    16      0.266853  2 F  px                12      0.227498  2 F  px         
-     8     -0.158411  1 C  py         
+    32      0.463565  6 Cl py                36      0.416029  6 Cl py         
+    28     -0.219090  6 Cl py                33     -0.217640  6 Cl pz         
+    37     -0.185709  6 Cl pz                 9      0.161288  1 C  pz         
 
- Vector   14  Occ=2.000000D+00  E=-4.975257D-01
-              MO Center=  1.0D-02,  2.4D+00,  5.6D-01, r^2= 1.1D+00
+ Vector   14  Occ=2.000000D+00  E=-4.255640D-01
+              MO Center=  3.9D-01, -9.2D-01,  6.0D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.505402  2 F  px                12      0.430157  2 F  px         
-    18     -0.284098  2 F  pz                14     -0.241689  2 F  pz         
+    31      0.390345  6 Cl px                33     -0.385854  6 Cl pz         
+    35      0.369988  6 Cl px                37     -0.363002  6 Cl pz         
+    32     -0.198642  6 Cl py                36     -0.189602  6 Cl py         
+    27     -0.182234  6 Cl px                29      0.179983  6 Cl pz         
 
- Vector   15  Occ=2.000000D+00  E=-4.710101D-01
-              MO Center=  7.3D-02,  1.9D+00,  5.3D-01, r^2= 2.2D+00
+ Vector   15  Occ=2.000000D+00  E=-4.142095D-01
+              MO Center=  2.9D-01, -6.5D-01,  5.0D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.480485  2 F  py                13      0.399293  2 F  py         
-     8     -0.177214  1 C  py                 5      0.155326  1 C  pz         
-     4     -0.150433  1 C  py         
+    31      0.409263  6 Cl px                35      0.387922  6 Cl px         
+    33      0.304514  6 Cl pz                37      0.283322  6 Cl pz         
+    32      0.198799  6 Cl py                27     -0.190839  6 Cl px         
+    36      0.190276  6 Cl py         
 
- Vector   16  Occ=2.000000D+00  E=-3.674609D-01
-              MO Center=  3.2D-01, -1.6D+00,  1.8D-01, r^2= 1.3D+00
+ Vector   16  Occ=2.000000D+00  E=-3.489390D-01
+              MO Center=  2.3D-01,  2.5D+00,  1.4D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.511596  6 Cl pz                33      0.486902  6 Cl pz         
-    35      0.271398  6 Cl px                31      0.258122  6 Cl px         
-    29     -0.232785  6 Cl pz         
+    16      0.611040  2 F  px                12      0.484666  2 F  px         
+    18     -0.181544  2 F  pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.670509D-01
-              MO Center=  3.2D-01, -1.6D+00,  1.8D-01, r^2= 1.3D+00
+ Vector   17  Occ=2.000000D+00  E=-3.484047D-01
+              MO Center=  2.3D-01,  2.5D+00,  1.4D+00, r^2= 5.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.512131  6 Cl px                31      0.487853  6 Cl px         
-    37     -0.267294  6 Cl pz                33     -0.254645  6 Cl pz         
-    27     -0.233164  6 Cl px         
+    17      0.519783  2 F  py                13      0.412061  2 F  py         
+    18     -0.332610  2 F  pz                14     -0.264325  2 F  pz         
+    16     -0.180786  2 F  px         
 
- Vector   18  Occ=2.000000D+00  E=-3.565013D-01
-              MO Center=  3.0D-01, -1.2D+00,  2.3D-01, r^2= 2.7D+00
+ Vector   18  Occ=2.000000D+00  E=-3.297323D-01
+              MO Center=  1.8D-01,  2.3D+00,  1.2D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.563391  6 Cl py                32      0.529538  6 Cl py         
-    28     -0.253095  6 Cl py                17     -0.181728  2 F  py         
+    18      0.473869  2 F  pz                14      0.384526  2 F  pz         
+    17      0.337030  2 F  py                20     -0.319303  3 H  s          
+     6      0.283035  1 C  s                 13      0.274610  2 F  py         
+     8      0.214361  1 C  py                 9      0.166017  1 C  pz         
 
- Vector   19  Occ=0.000000D+00  E= 1.972098D-01
-              MO Center= -9.3D-02,  1.4D+00,  1.1D-01, r^2= 1.8D+00
+ Vector   19  Occ=0.000000D+00  E= 1.223281D-01
+              MO Center= -1.8D-01,  2.1D-01, -3.6D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.705341  1 C  py                 4      0.413069  1 C  py         
-    17      0.360283  2 F  py                15     -0.303327  2 F  s          
-    20      0.240432  3 H  s                 13      0.228425  2 F  py         
-    18      0.200799  2 F  pz                 7     -0.161080  1 C  px         
-    36      0.152275  6 Cl py         
+     9     -0.562030  1 C  pz                 8      0.516547  1 C  py         
+    36      0.440659  6 Cl py                 7     -0.407576  1 C  px         
+    37     -0.368389  6 Cl pz                34      0.315990  6 Cl s          
+     6     -0.262906  1 C  s                  4      0.243989  1 C  py         
+     5     -0.231609  1 C  pz                32      0.214790  6 Cl py         
 
- Vector   20  Occ=0.000000D+00  E= 3.000505D-01
-              MO Center= -2.3D-01,  8.1D-01, -2.6D-01, r^2= 3.1D+00
+ Vector   20  Occ=0.000000D+00  E= 2.567781D-01
+              MO Center= -4.5D-01,  3.9D-01, -6.1D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.154738  1 C  s                 24     -1.210644  5 H  s          
-    22     -1.204337  4 H  s                 20     -0.768995  3 H  s          
-     8     -0.356943  1 C  py                 9     -0.237142  1 C  pz         
-     1     -0.161420  1 C  s          
+     6      1.787397  1 C  s                 24     -1.235879  5 H  s          
+    22     -1.102883  4 H  s                  8     -0.336179  1 C  py         
 
- Vector   21  Occ=0.000000D+00  E= 3.512482D-01
-              MO Center= -3.4D-01,  8.2D-01, -4.5D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.902880D-01
+              MO Center= -2.6D-01,  3.9D-01, -8.2D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.471752  4 H  s                 24     -1.464374  5 H  s          
-     7     -1.174369  1 C  px                 9      0.695788  1 C  pz         
-     3     -0.270499  1 C  px                 5      0.160334  1 C  pz         
-     8     -0.158362  1 C  py         
+    22      2.204797  4 H  s                 24     -1.970268  5 H  s          
+     7     -1.560796  1 C  px                 9      1.201603  1 C  pz         
+     3     -0.248823  1 C  px                 6     -0.209071  1 C  s          
+     5      0.180777  1 C  pz         
 
- Vector   22  Occ=0.000000D+00  E= 3.702850D-01
-              MO Center=  3.2D-01,  9.5D-01,  7.1D-01, r^2= 2.5D+00
+ Vector   22  Occ=0.000000D+00  E= 4.248865D-01
+              MO Center= -1.2D-01,  1.2D+00, -9.4D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.075344  3 H  s                  9     -1.325527  1 C  pz         
-     7     -0.758369  1 C  px                24     -0.707273  5 H  s          
-    22     -0.699475  4 H  s                  6     -0.530784  1 C  s          
-     5     -0.237465  1 C  pz                 8     -0.196733  1 C  py         
+    20      1.996423  3 H  s                  6     -1.470093  1 C  s          
+     8     -0.894603  1 C  py                 9     -0.726934  1 C  pz         
+    24      0.255794  5 H  s                 30     -0.247206  6 Cl s          
+    15     -0.239743  2 F  s                 18      0.228304  2 F  pz         
+     4     -0.211598  1 C  py                 7     -0.208064  1 C  px         
 
- Vector   23  Occ=0.000000D+00  E= 7.417866D-01
-              MO Center=  3.3D-01, -1.7D+00,  1.8D-01, r^2= 2.3D+00
+ Vector   23  Occ=0.000000D+00  E= 7.318807D-01
+              MO Center=  5.5D-01, -1.2D+00,  7.9D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.747823  6 Cl s                 34     -1.600270  6 Cl s          
-    26     -0.419439  6 Cl s                  6     -0.273548  1 C  s          
-    32     -0.260118  6 Cl py                36      0.251772  6 Cl py         
-     4     -0.204412  1 C  py         
+    30      1.649221  6 Cl s                 34     -1.582480  6 Cl s          
+    32     -0.405742  6 Cl py                26     -0.380036  6 Cl s          
+    36      0.324431  6 Cl py                20      0.295891  3 H  s          
+    33      0.253927  6 Cl pz                 6     -0.235005  1 C  s          
+    31      0.212164  6 Cl px                37     -0.201966  6 Cl pz         
 
- Vector   24  Occ=0.000000D+00  E= 8.563798D-01
-              MO Center=  2.4D-01, -1.1D+00,  1.8D-01, r^2= 3.0D+00
+ Vector   24  Occ=0.000000D+00  E= 8.135491D-01
+              MO Center=  2.5D-01, -6.5D-01,  3.9D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.868040  6 Cl px                35     -0.788592  6 Cl px         
-    33     -0.684651  6 Cl pz                37      0.622369  6 Cl pz         
-     7     -0.482641  1 C  px                 9      0.403012  1 C  pz         
-    21      0.279771  4 H  s                 27     -0.253240  6 Cl px         
-    23     -0.232522  5 H  s                  3      0.212849  1 C  px         
+    33      0.776531  6 Cl pz                37     -0.725293  6 Cl pz         
+    32      0.634869  6 Cl py                36     -0.557189  6 Cl py         
+    31      0.450406  6 Cl px                35     -0.411589  6 Cl px         
+     9     -0.243920  1 C  pz                 5      0.235313  1 C  pz         
+    19      0.229426  3 H  s                 29     -0.224787  6 Cl pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.622046D-01
-              MO Center=  2.2D-01, -1.1D+00,  9.0D-02, r^2= 2.9D+00
+ Vector   25  Occ=0.000000D+00  E= 8.439392D-01
+              MO Center=  4.0D-01, -9.5D-01,  6.3D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.889210  6 Cl pz                37     -0.814356  6 Cl pz         
-    31      0.682203  6 Cl px                35     -0.625037  6 Cl px         
-     9     -0.605545  1 C  pz                 7     -0.444316  1 C  px         
-    20      0.291658  3 H  s                 19      0.260335  3 H  s          
-    29     -0.258932  6 Cl pz                 5      0.206677  1 C  pz         
+    31      1.023000  6 Cl px                35     -1.015561  6 Cl px         
+    37      0.688248  6 Cl pz                33     -0.677019  6 Cl pz         
+    24     -0.346380  5 H  s                 27     -0.291249  6 Cl px         
+    22      0.222030  4 H  s                 29      0.193056  6 Cl pz         
 
- Vector   26  Occ=0.000000D+00  E= 9.188008D-01
-              MO Center=  2.5D-01, -1.1D+00,  1.6D-01, r^2= 2.6D+00
+ Vector   26  Occ=0.000000D+00  E= 8.823233D-01
+              MO Center=  1.3D-01, -3.2D-01,  2.0D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.134767  6 Cl py                36     -1.057961  6 Cl py         
-    28     -0.327985  6 Cl py                 4     -0.275665  1 C  py         
-     6     -0.217647  1 C  s                 19      0.207351  3 H  s          
-    21      0.193486  4 H  s                 23      0.191694  5 H  s          
-    31     -0.188187  6 Cl px                30      0.185419  6 Cl s          
+    36      1.198984  6 Cl py                34      1.008514  6 Cl s          
+    32     -0.907414  6 Cl py                 9     -0.757292  1 C  pz         
+    30     -0.711543  6 Cl s                  5      0.453481  1 C  pz         
+     8      0.453980  1 C  py                37     -0.445650  6 Cl pz         
+    35     -0.440871  6 Cl px                20     -0.358302  3 H  s          
 
- Vector   27  Occ=0.000000D+00  E= 9.574075D-01
-              MO Center= -4.6D-02,  6.3D-01, -1.5D-01, r^2= 3.1D+00
+ Vector   27  Occ=0.000000D+00  E= 9.315586D-01
+              MO Center= -2.2D-01, -1.5D-02, -4.2D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.086636  1 C  px                 9      0.958799  1 C  pz         
-     3     -0.590691  1 C  px                 5     -0.472219  1 C  pz         
-    23      0.414889  5 H  s                 35     -0.409793  6 Cl px         
-    31      0.395539  6 Cl px                19     -0.385765  3 H  s          
-    37     -0.331129  6 Cl pz                33      0.317537  6 Cl pz         
+     8      1.074533  1 C  py                34      0.791357  6 Cl s          
+    37     -0.771175  6 Cl pz                 4     -0.571826  1 C  py         
+    30     -0.566366  6 Cl s                 33      0.522151  6 Cl pz         
+    35     -0.515654  6 Cl px                19     -0.461497  3 H  s          
+    22     -0.418796  4 H  s                  7      0.374229  1 C  px         
 
- Vector   28  Occ=0.000000D+00  E= 9.599876D-01
-              MO Center= -6.7D-02,  5.8D-01,  1.6D-01, r^2= 3.2D+00
+ Vector   28  Occ=0.000000D+00  E= 1.049307D+00
+              MO Center= -3.5D-01,  5.0D-01, -5.9D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.052060  1 C  pz                 7     -0.763909  1 C  px         
-     5     -0.563712  1 C  pz                21      0.504664  4 H  s          
-    37     -0.447132  6 Cl pz                 3      0.433453  1 C  px         
-    33      0.427560  6 Cl pz                35      0.388347  6 Cl px         
-    31     -0.368262  6 Cl px                23     -0.305751  5 H  s          
+     8     -0.740446  1 C  py                 4      0.696805  1 C  py         
+     7      0.531769  1 C  px                 3     -0.510876  1 C  px         
+     6     -0.506576  1 C  s                  5     -0.466549  1 C  pz         
+    32     -0.394830  6 Cl py                36      0.361042  6 Cl py         
+    30     -0.323902  6 Cl s                 33      0.318216  6 Cl pz         
 
 
  center of mass
  --------------
- x =   0.29226545 y =   0.27915040 z =   0.54055102
+ x =   0.37028883 y =   0.61890278 z =   1.09147154
 
  moments of inertia (a.u.)
  ------------------
-         882.821993987124          64.241307621032           0.852893784808
-          64.241307621032          36.537268067643         -80.224140035494
-           0.852893784808         -80.224140035494         873.247749916923
+         661.860484320581          32.556211222756         -33.278644762530
+          32.556211222756         152.774496003682        -101.943031208179
+         -33.278644762530        -101.943031208179         557.929572085882
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.32   1.99  0.41  1.44  1.10  1.38
-    2 F    9     9.52   1.98  0.44  2.43  1.56  3.11
-    3 H    1     0.71   0.49  0.22
-    4 H    1     0.75   0.47  0.28
-    5 H    1     0.75   0.47  0.28
-    6 Cl  17    17.95   2.00  1.96  5.91  1.05  2.94  0.99  3.11
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.733617      0.000000      9.455264
-     1   0 1 0      1.193417      0.000000     11.020348
-     1   0 0 1     -1.022494      0.000000     17.763818
-
-     2   2 0 0    -20.158532      0.000000     12.412930
-     2   1 1 0      1.596011      0.000000    -28.694230
-     2   1 0 1     -0.199708      0.000000      4.913538
-     2   0 2 0    -41.582086      0.000000    419.422935
-     2   0 1 1     -2.251117      0.000000     42.511835
-     2   0 0 2    -20.668064      0.000000     23.682000
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.201227   1.996041   0.023904   -0.005385  -0.050995  -0.021945
-   2 F       0.106339   5.067736   1.316354    0.023527   0.030337   0.048239
-   3 H       0.809786   1.867516   1.704857   -0.009426   0.042077  -0.006252
-   4 H       0.771583   1.741612  -1.770290    0.001196  -0.017857  -0.013551
-   5 H      -2.147320   1.335476  -0.050948   -0.008876  -0.018826  -0.008247
-   6 Cl      0.604207  -3.030007   0.346446   -0.001036   0.015264   0.001756
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     4
- neb: final energy  -595.68607664024773     
- neb: running bead                     5
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.17350451    1.69243187   -0.00288512     2.000
-     2    0.33003043    5.16867005    1.72337683     1.720
-     3    0.78381926    2.04064598    1.69940510     1.300
-     4    0.78258466    1.72005761   -1.79397775     1.300
-     5   -2.16805779    1.31348366   -0.05569547     1.300
-     6    0.58434847   -2.89389209    0.33429747     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   156 )     156
-    2 (     24,   414 )     414
-    3 (      8,    89 )      89
-    4 (     12,   157 )     157
-    5 (     14,   145 )     145
-    6 (     28,   482 )     482
- number of -cosmo- surface points =      105
- molecular surface =     89.048 angstrom**2
- molecular volume  =     54.756 angstrom**3
- G(cav/disp)       =      1.305 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     307.2s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     307.2s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.901D+04 #integrals = 1.762D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6452351150  1.54D-02  5.34D-03    301.5
-                 2     -595.6452670853  9.23D-04  7.28D-04    301.6
-                 3     -595.6452671308  1.53D-04  1.22D-04    301.7
-                 4     -595.6452674043  2.46D-05  1.83D-05    301.7
-                 5     -595.6452672388  3.00D-06  1.83D-06    301.8
-                 6     -595.6452673346  5.96D-07  2.66D-07    301.9
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6452673346
- (electrostatic) solvation energy =       595.6452673346 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.645267334611
-      One-electron energy =  -1001.670863604015
-      Two-electron energy =    318.827289825806
- Nuclear repulsion energy =     80.693901184432
-             COSMO energy =      6.504405259166
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0009
-    2  -25.9171
-    3  -11.2544
-    4  -10.3901
-    5   -7.8532
-    6   -7.8523
-    7   -7.8523
-    8   -1.3258
-    9   -0.9888
-   10   -0.9248
-   11   -0.6349
-   12   -0.6147
-   13   -0.4322
-   14   -0.4281
-   15   -0.4204
-   16   -0.3837
-   17   -0.3834
-   18   -0.3512
-   19    0.1388
-   20    0.2953
-   21    0.3472
-   22    0.3844
-   23    0.7401
-   24    0.8366
-   25    0.8381
-   26    0.9239
-   27    0.9529
-   28    0.9613
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.325802D+00
-              MO Center=  1.7D-01,  2.7D+00,  9.0D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.812791  2 F  s                 10     -0.251385  2 F  s          
-    11      0.233706  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.887596D-01
-              MO Center=  1.7D-01, -7.1D-01,  1.1D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.459202  6 Cl s                 34      0.431665  6 Cl s          
-    26     -0.377088  6 Cl s                  6      0.335967  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.247864D-01
-              MO Center=  3.4D-02,  1.1D-01,  4.9D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.506981  1 C  s                 34     -0.357481  6 Cl s          
-    30     -0.320416  6 Cl s                 26      0.274365  6 Cl s          
-     2      0.195445  1 C  s                  1     -0.175702  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.349315D-01
-              MO Center=  1.9D-02,  1.1D+00,  2.3D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.344589  1 C  pz                 9      0.260631  1 C  pz         
-    19      0.246933  3 H  s                  3      0.196454  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.146807D-01
-              MO Center= -2.0D-01,  8.6D-01, -2.0D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.347248  1 C  px                 7      0.258699  1 C  px         
-    21      0.229907  4 H  s                 23     -0.229395  5 H  s          
-     5     -0.205034  1 C  pz                22      0.165300  4 H  s          
-    24     -0.165348  5 H  s                  9     -0.152963  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.321535D-01
-              MO Center=  1.8D-01,  1.0D+00,  5.3D-01, r^2= 4.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.341686  2 F  pz                32      0.314962  6 Cl py         
-    14      0.282760  2 F  pz                36      0.282353  6 Cl py         
-     8     -0.229688  1 C  py                17      0.200122  2 F  py         
-    16      0.175565  2 F  px                13      0.165275  2 F  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.280675D-01
-              MO Center=  1.7D-01,  2.7D+00,  8.9D-01, r^2= 5.7D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.534585  2 F  px                12      0.439841  2 F  px         
-    18     -0.321132  2 F  pz                14     -0.264164  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.204430D-01
-              MO Center=  1.7D-01,  2.2D+00,  7.8D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.378205  2 F  py                18     -0.343279  2 F  pz         
-    13      0.312742  2 F  py                14     -0.283406  2 F  pz         
-    16     -0.263865  2 F  px                12     -0.217943  2 F  px         
-    36      0.169669  6 Cl py                32      0.164518  6 Cl py         
-     6      0.163449  1 C  s                 20     -0.156570  3 H  s          
-
- Vector   16  Occ=2.000000D+00  E=-3.836808D-01
-              MO Center=  3.1D-01, -1.5D+00,  1.9D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.529597  6 Cl pz                33      0.519141  6 Cl pz         
-    29     -0.246570  6 Cl pz                35      0.207765  6 Cl px         
-    31      0.203066  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.833755D-01
-              MO Center=  3.0D-01, -1.5D+00,  1.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.530301  6 Cl px                31      0.520594  6 Cl px         
-    27     -0.247160  6 Cl px                37     -0.206458  6 Cl pz         
-    33     -0.202827  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.512292D-01
-              MO Center=  2.5D-01,  4.3D-01,  5.1D-01, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.449982  6 Cl py                32      0.403823  6 Cl py         
-    17     -0.392194  2 F  py                13     -0.312879  2 F  py         
-    28     -0.193452  6 Cl py                18     -0.173150  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.388264D-01
-              MO Center= -4.6D-02,  9.1D-01,  8.5D-02, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.718754  1 C  py                 4      0.441342  1 C  py         
-    36      0.290375  6 Cl py                17      0.231835  2 F  py         
-    32      0.186750  6 Cl py                18      0.167113  2 F  pz         
-    15     -0.159224  2 F  s                 13      0.154733  2 F  py         
-
- Vector   20  Occ=0.000000D+00  E= 2.952643D-01
-              MO Center= -3.0D-01,  8.1D-01, -3.6D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.128022  1 C  s                 24     -1.269802  5 H  s          
-    22     -1.259801  4 H  s                 20     -0.563464  3 H  s          
-     9     -0.356604  1 C  pz                 7     -0.202387  1 C  px         
-     1     -0.159650  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.471650D-01
-              MO Center= -3.5D-01,  8.0D-01, -4.9D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.532097  4 H  s                 24     -1.513109  5 H  s          
-     7     -1.217372  1 C  px                 9      0.732269  1 C  pz         
-     3     -0.262557  1 C  px                 8     -0.165618  1 C  py         
-     5      0.157563  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.843966D-01
-              MO Center=  3.7D-01,  1.0D+00,  8.2D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.176507  3 H  s                  9     -1.301116  1 C  pz         
-     7     -0.746377  1 C  px                 6     -0.655519  1 C  s          
-    24     -0.633841  5 H  s                 22     -0.609551  4 H  s          
-     8     -0.244654  1 C  py                 5     -0.218258  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.401367D-01
-              MO Center=  3.5D-01, -1.8D+00,  1.9D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.741363  6 Cl s                 34     -1.612229  6 Cl s          
-    26     -0.413264  6 Cl s                 32     -0.344164  6 Cl py         
-    36      0.307360  6 Cl py                 6     -0.209036  1 C  s          
-     4     -0.156496  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.366241D-01
-              MO Center=  1.6D-01, -9.8D-01,  1.4D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.081480  6 Cl pz                37     -0.966882  6 Cl pz         
-     9     -0.716132  1 C  pz                 5      0.314725  1 C  pz         
-    29     -0.316130  6 Cl pz                21     -0.275849  4 H  s          
-    19      0.240342  3 H  s                 22     -0.177964  4 H  s          
-    20      0.167992  3 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.381094D-01
-              MO Center=  2.7D-01, -9.5D-01,  1.2D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.066019  6 Cl px                35     -0.954559  6 Cl px         
-     7     -0.677500  1 C  px                27     -0.311485  6 Cl px         
-     3      0.308737  1 C  px                23     -0.302068  5 H  s          
-    32      0.192466  6 Cl py                24     -0.188555  5 H  s          
-    36     -0.173858  6 Cl py                19      0.163015  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 9.238675D-01
-              MO Center=  1.7D-01, -9.1D-01,  7.5D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36     -1.187743  6 Cl py                32      1.120501  6 Cl py         
-    34     -0.512789  6 Cl s                 30      0.461896  6 Cl s          
-     8     -0.354195  1 C  py                28     -0.316870  6 Cl py         
-    21      0.314148  4 H  s                 23      0.303440  5 H  s          
-     9      0.271947  1 C  pz                 7      0.183836  1 C  px         
-
- Vector   27  Occ=0.000000D+00  E= 9.528664D-01
-              MO Center=  1.1D-01,  3.5D-01,  1.5D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.237698  1 C  px                 3     -0.647374  1 C  px         
-    35     -0.621686  6 Cl px                31      0.562092  6 Cl px         
-     9     -0.520889  1 C  pz                23      0.444074  5 H  s          
-    21     -0.383393  4 H  s                  5      0.273756  1 C  pz         
-    37      0.273602  6 Cl pz                33     -0.247847  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.612767D-01
-              MO Center= -9.9D-02,  2.4D-01, -6.7D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.308489  1 C  pz                 5     -0.666926  1 C  pz         
-    37     -0.611652  6 Cl pz                 7      0.570231  1 C  px         
-    33      0.552200  6 Cl pz                19     -0.424184  3 H  s          
-     3     -0.317074  1 C  px                35     -0.278421  6 Cl px         
-    21      0.261295  4 H  s                 31      0.258180  6 Cl px         
-
-
- center of mass
- --------------
- x =   0.34809937 y =   0.32502134 z =   0.64132295
-
- moments of inertia (a.u.)
- ------------------
-         874.512256861912          37.956633389656          -2.290145362372
-          37.956633389656          50.100472621841        -121.272042382481
-          -2.290145362372        -121.272042382481         848.381720302524
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.37   1.99  0.43  1.41  1.13  1.41
-    2 F    9     9.68   1.98  0.43  2.45  1.57  3.25
-    3 H    1     0.66   0.46  0.20
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.72   0.48  0.24
-    6 Cl  17    17.85   2.00  1.96  5.91  1.06  2.94  0.98  3.01
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.849736      0.000000     11.261517
-     1   0 1 0     -0.104460      0.000000     12.550643
-     1   0 0 1     -1.512972      0.000000     21.025870
-
-     2   2 0 0    -19.835544      0.000000     12.893063
-     2   1 1 0      0.363365      0.000000    -15.059326
-     2   1 0 1     -0.538712      0.000000      8.491628
-     2   0 2 0    -44.892502      0.000000    408.838772
-     2   0 1 1     -5.225231      0.000000     64.001629
-     2   0 0 2    -21.551703      0.000000     34.739567
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.173505   1.692432  -0.002885   -0.005470  -0.012454  -0.013185
-   2 F       0.330030   5.168670   1.723377    0.012188   0.009209   0.023545
-   3 H       0.783819   2.040646   1.699405   -0.004282   0.018350  -0.003206
-   4 H       0.782585   1.720058  -1.793978    0.000277  -0.009586  -0.006119
-   5 H      -2.168058   1.313484  -0.055695   -0.003429  -0.010665  -0.004030
-   6 Cl      0.584348  -2.893892   0.334297    0.000716   0.005147   0.002995
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.39   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     5
- neb: final energy  -595.64526733461071     
- neb: running bead                     6
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.14250333    1.43671354   -0.01172209     2.000
-     2    0.60070868    5.17648265    2.18550879     1.720
-     3    0.74555282    2.20394373    1.67185415     1.300
-     4    0.78029762    1.70757444   -1.79939716     1.300
-     5   -2.16896343    1.30546061   -0.06035742     1.300
-     6    0.56445655   -2.71767043    0.32148514     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   162 )     162
-    2 (     26,   438 )     438
-    3 (      5,    59 )      59
-    4 (     11,   164 )     164
-    5 (     16,   154 )     154
-    6 (     28,   473 )     473
- number of -cosmo- surface points =      106
- molecular surface =     89.706 angstrom**2
- molecular volume  =     55.161 angstrom**3
- G(cav/disp)       =      1.309 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     308.3s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     308.3s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.912D+04 #integrals = 1.770D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6396868509  3.35D-02  1.02D-02    302.5
-                 2     -595.6398379320  2.76D-03  1.60D-03    302.6
-                 3     -595.6398422004  5.50D-04  3.76D-04    302.7
-                 4     -595.6398422199  1.13D-04  7.96D-05    302.8
-                 5     -595.6398425287  2.08D-05  1.34D-05    302.8
-                 6     -595.6398425070  1.43D-06  9.80D-07    302.9
-                 7     -595.6398426049  7.21D-07  3.40D-07    303.0
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6398426049
- (electrostatic) solvation energy =       595.6398426049 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.639842604878
-      One-electron energy =  -1003.429397990984
-      Two-electron energy =    319.713821011282
- Nuclear repulsion energy =     81.622863535067
-             COSMO energy =      6.452870839757
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0369
-    2  -25.8509
-    3  -11.2371
-    4  -10.4268
-    5   -7.8902
-    6   -7.8883
-    7   -7.8883
-    8   -1.2755
-    9   -1.0239
-   10   -0.9161
-   11   -0.6094
-   12   -0.6077
-   13   -0.4405
-   14   -0.4098
-   15   -0.4081
-   16   -0.3796
-   17   -0.3740
-   18   -0.3380
-   19    0.1356
-   20    0.3004
-   21    0.3479
-   22    0.4253
-   23    0.7356
-   24    0.8186
-   25    0.8219
-   26    0.9023
-   27    0.9584
-   28    0.9749
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.275475D+00
-              MO Center=  3.2D-01,  2.7D+00,  1.1D+00, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.818904  2 F  s                 10     -0.251770  2 F  s          
-    11      0.230374  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.023925D+00
-              MO Center=  2.0D-01, -8.9D-01,  1.2D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.500890  6 Cl s                 34      0.447907  6 Cl s          
-    26     -0.406043  6 Cl s                  6      0.291696  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.160602D-01
-              MO Center= -1.6D-02,  3.0D-01, -2.9D-04, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.561051  1 C  s                 34     -0.316298  6 Cl s          
-    30     -0.272472  6 Cl s                 26      0.232537  6 Cl s          
-     2      0.200540  1 C  s                  1     -0.187562  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.093911D-01
-              MO Center=  7.2D-02,  9.9D-01,  2.5D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.350539  1 C  pz                 9      0.286709  1 C  pz         
-    19      0.239122  3 H  s                  3      0.163663  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.077324D-01
-              MO Center= -2.2D-01,  7.4D-01, -1.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.354265  1 C  px                 7      0.268390  1 C  px         
-    23     -0.235842  5 H  s                 21      0.218864  4 H  s          
-     5     -0.177185  1 C  pz                24     -0.175021  5 H  s          
-    22      0.162684  4 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.405478D-01
-              MO Center=  2.3D-01, -5.4D-01,  2.5D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.464639  6 Cl py                36      0.421234  6 Cl py         
-    28     -0.220967  6 Cl py                 8     -0.200831  1 C  py         
-    17      0.155359  2 F  py                 4     -0.150490  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.097572D-01
-              MO Center=  3.0D-01, -1.3D+00,  2.0D-01, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.500637  6 Cl pz                37      0.485241  6 Cl pz         
-    31      0.267441  6 Cl px                35      0.259189  6 Cl px         
-    29     -0.235258  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.080534D-01
-              MO Center=  2.9D-01, -1.4D+00,  1.7D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.503518  6 Cl px                35      0.488593  6 Cl px         
-    33     -0.270296  6 Cl pz                37     -0.262331  6 Cl pz         
-    27     -0.236486  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.795623D-01
-              MO Center=  3.1D-01,  2.7D+00,  1.1D+00, r^2= 5.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.548759  2 F  px                12      0.440551  2 F  px         
-    18     -0.316568  2 F  pz                14     -0.254235  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.739850D-01
-              MO Center=  3.1D-01,  2.6D+00,  1.1D+00, r^2= 1.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.485642  2 F  pz                14      0.388196  2 F  pz         
-    16      0.311335  2 F  px                12      0.250186  2 F  px         
-    17     -0.218649  2 F  py                20      0.215199  3 H  s          
-    13     -0.184141  2 F  py                 6     -0.160366  1 C  s          
-
- Vector   18  Occ=2.000000D+00  E=-3.379924D-01
-              MO Center=  2.9D-01,  1.9D+00,  9.2D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.516651  2 F  py                13      0.413619  2 F  py         
-    36     -0.258492  6 Cl py                 6      0.233779  1 C  s          
-    32     -0.218507  6 Cl py                18      0.215332  2 F  pz         
-     9      0.179966  1 C  pz                14      0.170093  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.356275D-01
-              MO Center=  5.2D-03,  3.7D-01,  5.0D-02, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.782105  1 C  py                36      0.479023  6 Cl py         
-     4      0.416882  1 C  py                 6     -0.334971  1 C  s          
-    32      0.256694  6 Cl py                34      0.200920  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.004070D-01
-              MO Center= -3.5D-01,  8.0D-01, -4.3D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.065231  1 C  s                 24     -1.332180  5 H  s          
-    22     -1.309755  4 H  s                  9     -0.492247  1 C  pz         
-    20     -0.375852  3 H  s                  7     -0.320593  1 C  px         
-     1     -0.151611  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.478525D-01
-              MO Center= -3.5D-01,  7.9D-01, -4.9D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.540604  4 H  s                 24     -1.514921  5 H  s          
-     7     -1.236509  1 C  px                 9      0.740227  1 C  pz         
-     3     -0.254774  1 C  px                 8     -0.170413  1 C  py         
-     5      0.152606  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 4.253487D-01
-              MO Center=  4.0D-01,  1.1D+00,  8.7D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.196763  3 H  s                  9     -1.204747  1 C  pz         
-     6     -0.843843  1 C  s                  7     -0.657454  1 C  px         
-    24     -0.461859  5 H  s                 22     -0.453913  4 H  s          
-     8     -0.411360  1 C  py                15     -0.307201  2 F  s          
-    17      0.279119  2 F  py                 5     -0.205151  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.356138D-01
-              MO Center=  3.5D-01, -1.8D+00,  1.9D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.717599  6 Cl s                 34     -1.633886  6 Cl s          
-    32     -0.439617  6 Cl py                26     -0.398682  6 Cl s          
-    36      0.346861  6 Cl py                 6     -0.161527  1 C  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.185943D-01
-              MO Center=  2.3D-01, -1.0D+00,  1.5D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.028073  6 Cl pz                37     -0.920603  6 Cl pz         
-     9     -0.458250  1 C  pz                31      0.405457  6 Cl px         
-    35     -0.361145  6 Cl px                29     -0.299494  6 Cl pz         
-    19      0.266484  3 H  s                  5      0.258301  1 C  pz         
-     7     -0.174085  1 C  px                32      0.169984  6 Cl py         
-
- Vector   25  Occ=0.000000D+00  E= 8.218996D-01
-              MO Center=  2.6D-01, -1.0D+00,  1.5D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.021468  6 Cl px                35     -0.917273  6 Cl px         
-     7     -0.466316  1 C  px                33     -0.425316  6 Cl pz         
-    37      0.382576  6 Cl pz                27     -0.297329  6 Cl px         
-    23     -0.249643  5 H  s                  3      0.246009  1 C  px         
-    21      0.222037  4 H  s                  9      0.199993  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 9.022946D-01
-              MO Center=  1.4D-01, -6.9D-01,  6.1D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.330973  6 Cl py                32     -1.049197  6 Cl py         
-    34      0.909342  6 Cl s                  8      0.734227  1 C  py         
-    30     -0.702702  6 Cl s                 28      0.290795  6 Cl py         
-    21     -0.287090  4 H  s                 23     -0.278168  5 H  s          
-     9     -0.263417  1 C  pz                 4     -0.244608  1 C  py         
-
- Vector   27  Occ=0.000000D+00  E= 9.583636D-01
-              MO Center=  9.4D-02,  3.4D-01,  1.7D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.267446  1 C  px                 3     -0.648095  1 C  px         
-     9     -0.645770  1 C  pz                35     -0.597949  6 Cl px         
-    31      0.477257  6 Cl px                23      0.456807  5 H  s          
-    21     -0.419677  4 H  s                  5      0.327744  1 C  pz         
-    37      0.310059  6 Cl pz                33     -0.248564  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.748765D-01
-              MO Center= -8.9D-02,  2.0D-01, -1.1D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.290501  1 C  pz                 5     -0.690416  1 C  pz         
-     7      0.635814  1 C  px                37     -0.612911  6 Cl pz         
-    33      0.485669  6 Cl pz                19     -0.425334  3 H  s          
-     3     -0.367255  1 C  px                35     -0.330334  6 Cl px         
-    21      0.275093  4 H  s                 31      0.263853  6 Cl px         
-
-
- center of mass
- --------------
- x =   0.41734182 y =   0.37410017 z =   0.76000216
-
- moments of inertia (a.u.)
- ------------------
-         852.612372136397           7.648821278576          -9.398342714510
-           7.648821278576          72.734573517291        -165.101778461469
-          -9.398342714510        -165.101778461469         804.156560709939
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.48   1.99  0.41  1.43  1.19  1.47
-    2 F    9     9.79   1.98  0.42  2.47  1.58  3.34
-    3 H    1     0.64   0.42  0.21
-    4 H    1     0.73   0.48  0.25
-    5 H    1     0.73   0.48  0.25
-    6 Cl  17    17.64   2.00  1.96  5.91  1.08  2.95  0.94  2.81
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.966680      0.000000     13.504007
-     1   0 1 0     -1.478190      0.000000     14.225206
-     1   0 0 1     -2.002941      0.000000     24.876593
-
-     2   2 0 0    -19.889040      0.000000     14.655008
-     2   1 1 0     -1.438256      0.000000      0.823564
-     2   1 0 1     -1.230186      0.000000     14.883908
-     2   0 2 0    -45.473464      0.000000    388.583488
-     2   0 1 1     -8.470630      0.000000     87.398720
-     2   0 0 2    -23.332628      0.000000     50.782428
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.142503   1.436714  -0.011722   -0.006964   0.017541  -0.009476
-   2 F       0.600709   5.176483   2.185509    0.000836   0.000475   0.001813
-   3 H       0.745553   2.203944   1.671854    0.004968  -0.002238   0.007119
-   4 H       0.780298   1.707574  -1.799397    0.001795  -0.001555  -0.002583
-   5 H      -2.168963   1.305461  -0.060357   -0.003250  -0.003366  -0.000100
-   6 Cl      0.564457  -2.717670   0.321485    0.002615  -0.010858   0.003227
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.39   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     6
- neb: final energy  -595.63984260487825     
- neb: running bead                     7
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.13163470    1.30797760   -0.01086776     2.000
-     2    0.95526150    5.05891876    2.73114861     1.720
-     3    0.71891451    2.29260882    1.64309703     1.300
-     4    0.76123455    1.68773373   -1.79929202     1.300
-     5   -2.16773927    1.30085655   -0.06393101     1.300
-     6    0.54548690   -2.56213801    0.33531076     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   164 )     164
-    2 (     28,   453 )     453
-    3 (      4,    30 )      30
-    4 (     11,   169 )     169
-    5 (     16,   162 )     162
-    6 (     28,   467 )     467
- number of -cosmo- surface points =      107
- molecular surface =     89.708 angstrom**2
- molecular volume  =     55.197 angstrom**3
- G(cav/disp)       =      1.309 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     309.4s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     309.4s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.891D+04 #integrals = 1.794D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6465224320  3.16D-02  8.92D-03    303.6
-                 2     -595.6466380407  2.31D-03  1.74D-03    303.7
-                 3     -595.6466414613  4.87D-04  3.96D-04    303.7
-                 4     -595.6466416272  1.04D-04  8.46D-05    303.8
-                 5     -595.6466413776  2.00D-05  1.53D-05    303.9
-                 6     -595.6466414874  9.61D-07  6.43D-07    304.0
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6466414874
- (electrostatic) solvation energy =       595.6466414874 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.646641487447
-      One-electron energy =  -1005.389224206350
-      Two-electron energy =    320.616622958538
- Nuclear repulsion energy =     82.662485769898
-             COSMO energy =      6.463473990467
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0588
-    2  -25.8349
-    3  -11.2182
-    4  -10.4498
-    5   -7.9134
-    6   -7.9108
-    7   -7.9108
-    8   -1.2622
-    9   -1.0517
-   10   -0.9054
-   11   -0.5971
-   12   -0.5904
-   13   -0.4616
-   14   -0.4245
-   15   -0.4220
-   16   -0.3675
-   17   -0.3654
-   18   -0.3336
-   19    0.1519
-   20    0.3067
-   21    0.3490
-   22    0.4663
-   23    0.7331
-   24    0.8128
-   25    0.8158
-   26    0.8806
-   27    0.9625
-   28    0.9846
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.262150D+00
-              MO Center=  5.0D-01,  2.7D+00,  1.4D+00, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.819442  2 F  s                 10     -0.251995  2 F  s          
-    11      0.230057  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.051705D+00
-              MO Center=  2.0D-01, -8.8D-01,  1.2D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.513089  6 Cl s                 34      0.439307  6 Cl s          
-    26     -0.412258  6 Cl s                  6      0.286300  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.053767D-01
-              MO Center= -3.0D-02,  3.2D-01, -1.4D-02, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.586829  1 C  s                 34     -0.311723  6 Cl s          
-    30     -0.264125  6 Cl s                 26      0.222824  6 Cl s          
-     2      0.191689  1 C  s                  1     -0.188898  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-5.970932D-01
-              MO Center= -1.8D-01,  6.5D-01, -2.1D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.327301  1 C  px                 7      0.255882  1 C  px         
-    21      0.224581  4 H  s                 23     -0.219431  5 H  s          
-     5     -0.202892  1 C  pz                22      0.172585  4 H  s          
-    24     -0.169630  5 H  s                  9     -0.159653  1 C  pz         
-
- Vector   12  Occ=2.000000D+00  E=-5.903990D-01
-              MO Center=  7.0D-02,  9.1D-01,  3.0D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.317726  1 C  pz                 9      0.279052  1 C  pz         
-    19      0.229888  3 H  s                  3      0.185497  1 C  px         
-     7      0.161999  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.616250D-01
-              MO Center=  2.1D-01, -7.0D-01,  1.8D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.482176  6 Cl py                36      0.409492  6 Cl py         
-    28     -0.228456  6 Cl py                 8     -0.210128  1 C  py         
-     4     -0.184083  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.244876D-01
-              MO Center=  2.9D-01, -1.1D+00,  2.3D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.503071  6 Cl pz                37      0.472102  6 Cl pz         
-    31      0.272114  6 Cl px                35      0.255218  6 Cl px         
-    29     -0.234682  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.219568D-01
-              MO Center=  2.7D-01, -1.3D+00,  1.6D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.507007  6 Cl px                35      0.476901  6 Cl px         
-    33     -0.276534  6 Cl pz                37     -0.260147  6 Cl pz         
-    27     -0.236361  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.674813D-01
-              MO Center=  5.0D-01,  2.7D+00,  1.4D+00, r^2= 4.5D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.571446  2 F  px                12      0.456072  2 F  px         
-    18     -0.285814  2 F  pz                14     -0.228653  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.653783D-01
-              MO Center=  5.0D-01,  2.6D+00,  1.4D+00, r^2= 6.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.506245  2 F  pz                14      0.400469  2 F  pz         
-    16      0.280748  2 F  px                17     -0.261617  2 F  py         
-    12      0.222951  2 F  px                13     -0.216759  2 F  py         
-
- Vector   18  Occ=2.000000D+00  E=-3.336026D-01
-              MO Center=  4.3D-01,  2.1D+00,  1.2D+00, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.505338  2 F  py                13      0.409530  2 F  py         
-     6      0.303565  1 C  s                 18      0.245520  2 F  pz         
-     9      0.233917  1 C  pz                20     -0.217847  3 H  s          
-    14      0.198069  2 F  pz                36     -0.164197  6 Cl py         
-     5      0.154012  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.518866D-01
-              MO Center=  3.5D-02,  1.0D-01,  4.8D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.840593  1 C  py                36      0.629601  6 Cl py         
-     6     -0.549332  1 C  s                  4      0.380047  1 C  py         
-    34      0.326483  6 Cl s                 32      0.288374  6 Cl py         
-    30      0.155270  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.066802D-01
-              MO Center= -3.7D-01,  7.8D-01, -4.5D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.002173  1 C  s                 24     -1.364697  5 H  s          
-    22     -1.334549  4 H  s                  9     -0.579443  1 C  pz         
-     7     -0.391021  1 C  px                20     -0.257851  3 H  s          
-     8      0.223360  1 C  py                30      0.155596  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.489760D-01
-              MO Center= -3.4D-01,  7.8D-01, -4.8D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.533904  4 H  s                 24     -1.500056  5 H  s          
-     7     -1.237163  1 C  px                 9      0.745863  1 C  pz         
-     3     -0.248568  1 C  px                 8     -0.168137  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.662556D-01
-              MO Center=  3.9D-01,  1.1D+00,  8.6D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.188188  3 H  s                  9     -1.127717  1 C  pz         
-     6     -0.942267  1 C  s                  7     -0.598622  1 C  px         
-     8     -0.534294  1 C  py                15     -0.383773  2 F  s          
-    24     -0.340808  5 H  s                 17      0.338979  2 F  py         
-    22     -0.336989  4 H  s                  5     -0.199893  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.331127D-01
-              MO Center=  3.5D-01, -1.7D+00,  2.1D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.703125  6 Cl s                 34     -1.668728  6 Cl s          
-    32     -0.487398  6 Cl py                26     -0.387720  6 Cl s          
-    36      0.339874  6 Cl py                 8     -0.189968  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.128013D-01
-              MO Center=  2.6D-01, -1.1D+00,  1.9D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.038063  6 Cl pz                37     -0.944859  6 Cl pz         
-    31      0.450269  6 Cl px                35     -0.405896  6 Cl px         
-    29     -0.300757  6 Cl pz                 9     -0.287203  1 C  pz         
-    19      0.240619  3 H  s                 36     -0.231002  6 Cl py         
-    32      0.213781  6 Cl py                 5      0.208852  1 C  pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.157551D-01
-              MO Center=  2.5D-01, -1.1D+00,  1.6D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.034372  6 Cl px                35     -0.942048  6 Cl px         
-    33     -0.477572  6 Cl pz                37      0.435581  6 Cl pz         
-     7     -0.329780  1 C  px                27     -0.299560  6 Cl px         
-    23     -0.218293  5 H  s                 21      0.202191  4 H  s          
-     3      0.197875  1 C  px                 9      0.162405  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.805567D-01
-              MO Center=  1.5D-01, -7.0D-01,  8.2D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.446608  6 Cl py                34      1.167735  6 Cl s          
-    32     -1.015502  6 Cl py                 8      0.918820  1 C  py         
-    30     -0.820796  6 Cl s                  4     -0.308830  1 C  py         
-    35     -0.282113  6 Cl px                28      0.280336  6 Cl py         
-     6     -0.255299  1 C  s                 21     -0.223724  4 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.624947D-01
-              MO Center=  7.2D-02,  3.8D-01,  1.6D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.264585  1 C  px                 9     -0.714127  1 C  pz         
-     3     -0.650658  1 C  px                35     -0.562958  6 Cl px         
-    23      0.469144  5 H  s                 21     -0.452513  4 H  s          
-    31      0.396276  6 Cl px                 5      0.365910  1 C  pz         
-    37      0.323085  6 Cl pz                33     -0.228764  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.846227D-01
-              MO Center= -1.1D-01,  2.8D-01, -1.4D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.278694  1 C  pz                 5     -0.708096  1 C  pz         
-     7      0.699671  1 C  px                37     -0.571281  6 Cl pz         
-     3     -0.410293  1 C  px                19     -0.403741  3 H  s          
-    33      0.397558  6 Cl pz                35     -0.327631  6 Cl px         
-    21      0.309857  4 H  s                 23      0.290973  5 H  s          
-
-
- center of mass
- --------------
- x =   0.50660292 y =   0.39910580 z =   0.91694389
-
- moments of inertia (a.u.)
- ------------------
-         828.814996250857         -27.037282026197         -23.881065448785
-         -27.037282026197         109.710940613944        -207.686131349239
-         -23.881065448785        -207.686131349239         751.272370868263
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.62   1.99  0.39  1.47  1.23  1.55
-    2 F    9     9.81   1.98  0.42  2.47  1.57  3.36
-    3 H    1     0.63   0.40  0.23
-    4 H    1     0.74   0.47  0.26
-    5 H    1     0.74   0.47  0.26
+    1 C    6     6.77   1.99  0.40  1.52  1.18  1.69
+    2 F    9     9.84   1.98  0.42  2.47  1.58  3.39
+    3 H    1     0.69   0.45  0.24
+    4 H    1     0.62   0.47  0.15
+    5 H    1     0.60   0.45  0.15
     6 Cl  17    17.47   2.00  1.96  5.91  1.09  2.96  0.92  2.64
 
        Multipole analysis of the density wrt the origin
@@ -141990,19 +95419,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -1.168745      0.000000     16.393232
-     1   0 1 0     -2.128960      0.000000     15.102987
-     1   0 0 1     -2.464626      0.000000     29.995288
+     1   1 0 0     -1.002696      0.000000     11.405604
+     1   0 1 0     -2.477421      0.000000     21.989108
+     1   0 0 1     -3.324372      0.000000     34.412521
 
-     2   2 0 0    -20.327034      0.000000     19.170548
-     2   1 1 0     -3.239362      0.000000     18.813879
-     2   1 0 1     -2.361482      0.000000     26.548812
-     2   0 2 0    -43.766604      0.000000    361.992862
-     2   0 1 1    -10.968219      0.000000    110.306818
-     2   0 0 2    -25.754346      0.000000     74.985936
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -19.468973      0.000000     19.385505
+     2   1 1 0     -1.405168      0.000000     -9.374084
+     2   1 0 1     -2.606926      0.000000     28.677809
+     2   0 2 0    -40.655897      0.000000    271.254438
+     2   0 1 1    -10.649080      0.000000     67.659712
+     2   0 0 2    -26.301854      0.000000    104.055657
 
                               NWChem Gradients Module
                               -----------------------
@@ -142019,42 +95445,1784 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.131635   1.307978  -0.010868   -0.005719   0.012344  -0.008263
-   2 F       0.955262   5.058919   2.731149   -0.001240   0.003871  -0.001943
-   3 H       0.718915   2.292609   1.643097    0.006183  -0.005387   0.008541
-   4 H       0.761235   1.687734  -1.799292    0.002563   0.001581  -0.001223
-   5 H      -2.167739   1.300857  -0.063931   -0.003405  -0.000165   0.001672
-   6 Cl      0.545487  -2.562138   0.335311    0.001618  -0.012243   0.001216
+   1 C      -0.627013   0.997819  -1.218715   -0.022565  -0.020104  -0.101740
+   2 F       0.441570   4.728410   2.685525    0.001042   0.001882   0.007255
+   3 H      -0.158344   2.586566  -0.072706   -0.023243  -0.025232  -0.022886
+   4 H       0.813159   0.964020  -2.484351   -0.003254   0.020608   0.071655
+   5 H      -2.233678   0.726329  -0.106638    0.063858   0.018486   0.048760
+   6 Cl      0.751319  -1.813554   1.189340   -0.015838   0.004359  -0.003044
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.40   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.40   |
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     3
+ neb: final energy  -595.57237337580762     
+ neb: running bead                     4
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.58705369    0.93754052   -1.16598243     2.000
+     2    1.10173941    6.07005572    3.36338553     1.720
+     3   -0.29124846    2.78361552    0.08927474     1.300
+     4    0.79412603    0.98945993   -2.67621125     1.300
+     5   -2.67194092    0.71218778   -0.71193659     1.300
+     6    1.00275795   -2.67614585    1.51941343     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     23,     0 )       0
+    2 (     31,     0 )       0
+    3 (     15,     0 )       0
+    4 (     12,     0 )       0
+    5 (     15,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      124
+ molecular surface =    118.170 angstrom**2
+ molecular volume  =     71.965 angstrom**3
+ G(cav/disp)       =      1.451 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     299.3s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     299.3s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5625264210  1.98D-02  6.45D-03    299.4
+                 2     -595.5625592516  4.72D-04  2.94D-04    299.5
+                 3     -595.5625593049  5.43D-05  4.23D-05    299.7
+                 4     -595.5625593063  8.95D-06  6.75D-06    300.0
+                 5     -595.5625592987  1.65D-06  1.11D-06    300.1
+                 6     -595.5625592984  3.56D-07  2.48D-07    300.2
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5625592984
+ (electrostatic) solvation energy =       595.5625592984 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.562559298434
+      One-electron energy =   -977.280148340695
+      Two-electron energy =    306.756730912163
+ Nuclear repulsion energy =     68.629461863226
+             COSMO energy =      6.331396266873
+
+        Time for solution =      0.9s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0492
+    2  -25.7704
+    3  -11.3219
+    4  -10.4369
+    5   -7.9001
+    6   -7.8986
+    7   -7.8986
+    8   -1.2080
+    9   -1.0124
+   10   -0.9518
+   11   -0.6764
+   12   -0.5631
+   13   -0.4196
+   14   -0.4146
+   15   -0.4134
+   16   -0.3183
+   17   -0.3182
+   18   -0.3118
+   19    0.0352
+   20    0.2384
+   21    0.2839
+   22    0.3432
+   23    0.7144
+   24    0.8005
+   25    0.8166
+   26    0.8730
+   27    0.9439
+   28    1.0057
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.207969D+00
+              MO Center=  5.8D-01,  3.2D+00,  1.8D+00, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.840201  2 F  s                 10     -0.254265  2 F  s          
+    11      0.226305  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.012372D+00
+              MO Center=  3.4D-01, -9.7D-01,  4.9D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.510316  6 Cl s                 34      0.466231  6 Cl s          
+    26     -0.413130  6 Cl s                  6      0.284937  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.518332D-01
+              MO Center= -1.4D-01,  2.0D-01, -3.2D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.561238  1 C  s                 34     -0.278493  6 Cl s          
+    30     -0.264790  6 Cl s                 26      0.222201  6 Cl s          
+     2      0.206735  1 C  s                  1     -0.188352  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.763688D-01
+              MO Center= -3.3D-01,  4.9D-01, -7.4D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.342050  1 C  px                 7      0.285821  1 C  px         
+     5     -0.237088  1 C  pz                21      0.237907  4 H  s          
+    23     -0.201425  5 H  s                  9     -0.195493  1 C  pz         
+
+ Vector   12  Occ=2.000000D+00  E=-5.630846D-01
+              MO Center= -3.4D-01,  7.1D-01, -4.2D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.291607  1 C  py                 8      0.255537  1 C  py         
+    19      0.245887  3 H  s                  5      0.230520  1 C  pz         
+    20      0.222630  3 H  s                  9      0.194205  1 C  pz         
+     3      0.166722  1 C  px         
+
+ Vector   13  Occ=2.000000D+00  E=-4.196310D-01
+              MO Center=  4.0D-01, -1.1D+00,  5.9D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.443770  6 Cl py                36      0.432374  6 Cl py         
+    33     -0.227292  6 Cl pz                37     -0.221639  6 Cl pz         
+    28     -0.211083  6 Cl py         
+
+ Vector   14  Occ=2.000000D+00  E=-4.145901D-01
+              MO Center=  5.3D-01, -1.4D+00,  8.0D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.470559  6 Cl px                35      0.450555  6 Cl px         
+    33     -0.335649  6 Cl pz                37     -0.321017  6 Cl pz         
+    27     -0.220595  6 Cl px                29      0.157301  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.133872D-01
+              MO Center=  5.2D-01, -1.4D+00,  7.9D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.383802  6 Cl pz                37      0.367965  6 Cl pz         
+    31      0.309627  6 Cl px                32      0.299882  6 Cl py         
+    35      0.296811  6 Cl px                36      0.285193  6 Cl py         
+    29     -0.180160  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.182600D-01
+              MO Center=  5.8D-01,  3.2D+00,  1.8D+00, r^2= 4.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.617371  2 F  px                12      0.482200  2 F  px         
+    18     -0.151153  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.181885D-01
+              MO Center=  5.8D-01,  3.2D+00,  1.8D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.464912  2 F  py                18     -0.452905  2 F  pz         
+    13      0.363147  2 F  py                14     -0.353747  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.117948D-01
+              MO Center=  5.7D-01,  3.2D+00,  1.7D+00, r^2= 6.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.432898  2 F  pz                17      0.426548  2 F  py         
+    14      0.335944  2 F  pz                13      0.331143  2 F  py         
+    20     -0.217750  3 H  s                 16      0.197504  2 F  px         
+     6      0.157793  1 C  s                 12      0.153371  2 F  px         
+
+ Vector   19  Occ=0.000000D+00  E= 3.517500D-02
+              MO Center= -1.2D-01,  9.5D-02, -3.1D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.484875  1 C  py                 9     -0.417193  1 C  pz         
+     6     -0.334654  1 C  s                 36      0.292341  6 Cl py         
+     4      0.281278  1 C  py                 7     -0.269022  1 C  px         
+     5     -0.240512  1 C  pz                37     -0.211687  6 Cl pz         
+    32      0.205179  6 Cl py                 3     -0.154890  1 C  px         
+
+ Vector   20  Occ=0.000000D+00  E= 2.383634D-01
+              MO Center= -6.7D-01,  4.3D-01, -7.9D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.575105  1 C  s                 24     -1.231981  5 H  s          
+    22     -1.011607  4 H  s                  9     -0.370196  1 C  pz         
+     7     -0.339250  1 C  px         
+
+ Vector   21  Occ=0.000000D+00  E= 2.838511D-01
+              MO Center= -1.6D-01,  1.3D+00, -3.6D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.625439  3 H  s                  6     -1.015624  1 C  s          
+     8     -0.806894  1 C  py                 9     -0.491818  1 C  pz         
+     4     -0.243560  1 C  py                 7     -0.235521  1 C  px         
+
+ Vector   22  Occ=0.000000D+00  E= 3.432180D-01
+              MO Center= -3.2D-01,  4.6D-01, -1.1D+00, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.824147  4 H  s                 24     -1.466310  5 H  s          
+     7     -1.323383  1 C  px                 9      0.887635  1 C  pz         
+     3     -0.280325  1 C  px                 6     -0.184089  1 C  s          
+     5      0.182353  1 C  pz                20     -0.161466  3 H  s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.144419D-01
+              MO Center=  5.8D-01, -1.6D+00,  8.6D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.758321  6 Cl s                 34     -1.642773  6 Cl s          
+    26     -0.413360  6 Cl s                 32     -0.235792  6 Cl py         
+    36      0.205644  6 Cl py                 4     -0.175477  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.004606D-01
+              MO Center=  2.5D-01, -8.5D-01,  3.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.815130  6 Cl pz                37     -0.746679  6 Cl pz         
+    32      0.525323  6 Cl py                36     -0.464737  6 Cl py         
+     9     -0.404686  1 C  pz                 5      0.343706  1 C  pz         
+    31      0.329469  6 Cl px                35     -0.303963  6 Cl px         
+     8     -0.237541  1 C  py                29     -0.237252  6 Cl pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.165542D-01
+              MO Center=  4.7D-01, -1.2D+00,  6.7D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.038445  6 Cl px                35     -0.956533  6 Cl px         
+    33     -0.518627  6 Cl pz                37      0.483608  6 Cl pz         
+     7     -0.454683  1 C  px                27     -0.301051  6 Cl px         
+     9      0.271240  1 C  pz                22      0.196291  4 H  s          
+    24     -0.195671  5 H  s                 21      0.192154  4 H  s          
+
+ Vector   26  Occ=0.000000D+00  E= 8.729963D-01
+              MO Center=  1.9D-01, -7.7D-01,  2.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -1.059182  6 Cl py                32      1.013892  6 Cl py         
+     9      0.492327  1 C  pz                21      0.384376  4 H  s          
+    23      0.351330  5 H  s                 34     -0.352542  6 Cl s          
+    30      0.298975  6 Cl s                 28     -0.287657  6 Cl py         
+    35      0.281244  6 Cl px                31     -0.261447  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.438750D-01
+              MO Center= -7.1D-03, -3.9D-01, -1.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -0.716638  6 Cl pz                33      0.690288  6 Cl pz         
+     9      0.592874  1 C  pz                 5     -0.581339  1 C  pz         
+     8      0.499712  1 C  py                35     -0.440057  6 Cl px         
+    31      0.421495  6 Cl px                 3     -0.391610  1 C  px         
+     7      0.389507  1 C  px                19     -0.320350  3 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.005716D+00
+              MO Center= -2.7D-01,  5.2D-01, -6.3D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.122813  1 C  py                 4     -0.893619  1 C  py         
+     9     -0.478663  1 C  pz                 5      0.399626  1 C  pz         
+     7      0.394442  1 C  px                19     -0.363745  3 H  s          
+    34      0.352471  6 Cl s                  6      0.304266  1 C  s          
+    21     -0.286873  4 H  s                 32      0.271181  6 Cl py         
+
+
+ center of mass
+ --------------
+ x =   0.67785775 y =   0.54370280 z =   1.44533353
+
+ moments of inertia (a.u.)
+ ------------------
+        1125.482447939087           0.760129844224         -64.049326187243
+           0.760129844224         214.150761467800        -175.418537536468
+         -64.049326187243        -175.418537536468         988.479636302852
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.42   1.99  0.41  1.36  1.16  1.50
+    2 F    9     9.95   1.98  0.41  2.48  1.60  3.48
+    3 H    1     0.71   0.41  0.30
+    4 H    1     0.63   0.45  0.18
+    5 H    1     0.63   0.42  0.21
+    6 Cl  17    17.66   2.00  1.96  5.91  1.08  2.92  0.95  2.84
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -2.184020      0.000000     21.271154
+     1   0 1 0     -3.194446      0.000000     19.246528
+     1   0 0 1     -4.953891      0.000000     45.805730
+
+     2   2 0 0    -20.146942      0.000000     37.940890
+     2   1 1 0     -5.374311      0.000000      9.338415
+     2   1 0 1     -4.780070      0.000000     63.109404
+     2   0 2 0    -58.455268      0.000000    467.868701
+     2   0 1 1    -18.049496      0.000000    105.153051
+     2   0 0 2    -30.843325      0.000000    156.891773
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.587054   0.937541  -1.165982    0.017142  -0.073213  -0.083208
+   2 F       1.101739   6.070056   3.363386    0.004889   0.010057   0.010831
+   3 H      -0.291248   2.783616   0.089275   -0.017759   0.047072   0.012269
+   4 H       0.794126   0.989460  -2.676211    0.018052   0.023773   0.002669
+   5 H      -2.671941   0.712188  -0.711937   -0.035207   0.027202   0.033583
+   6 Cl      1.002758  -2.676146   1.519413    0.012883  -0.034891   0.023856
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     4
+ neb: final energy  -595.56255929843394     
+ neb: running bead                     5
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.51815968    0.89104353   -1.02959483     2.000
+     2    1.01066831    7.43719119    3.46988423     1.720
+     3   -0.02812618    3.00160407    0.41665774     1.300
+     4    0.75034292    0.99432457   -2.70725057     1.300
+     5   -2.72035711    0.39696019   -1.93184325     1.300
+     6    0.98669708   -3.05260199    1.48999864     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     20,     0 )       0
+    2 (     32,     0 )       0
+    3 (     18,     0 )       0
+    4 (     15,     0 )       0
+    5 (     18,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      131
+ molecular surface =    128.126 angstrom**2
+ molecular volume  =     77.179 angstrom**3
+ G(cav/disp)       =      1.501 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     300.4s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     300.4s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5033135323  1.17D-02  4.36D-03    300.5
+                 2     -595.5033270476  7.58D-04  5.52D-04    300.6
+                 3     -595.5033273064  2.19D-04  1.69D-04    300.9
+                 4     -595.5033273305  6.60D-05  5.16D-05    301.1
+                 5     -595.5033273319  2.00D-05  1.57D-05    301.3
+                 6     -595.5033273337  6.05D-06  4.74D-06    301.5
+                 7     -595.5033273240  1.83D-06  1.44D-06    301.7
+                 8     -595.5033273283  5.75D-07  4.58D-07    301.8
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5033273283
+ (electrostatic) solvation energy =       595.5033273283 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.503327328254
+      One-electron energy =   -963.718096197523
+      Two-electron energy =    300.095077999365
+ Nuclear repulsion energy =     62.152392795883
+             COSMO energy =      5.967298074021
+
+        Time for solution =      1.4s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0532
+    2  -25.7551
+    3  -11.3524
+    4  -10.4406
+    5   -7.9037
+    6   -7.9023
+    7   -7.9023
+    8   -1.1993
+    9   -1.0066
+   10   -0.9247
+   11   -0.5843
+   12   -0.5655
+   13   -0.4186
+   14   -0.4163
+   15   -0.4157
+   16   -0.3086
+   17   -0.3085
+   18   -0.3062
+   19    0.0110
+   20    0.1871
+   21    0.2537
+   22    0.2962
+   23    0.7112
+   24    0.7992
+   25    0.8152
+   26    0.8922
+   27    0.9459
+   28    1.0212
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.199277D+00
+              MO Center=  5.3D-01,  3.9D+00,  1.8D+00, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.842481  2 F  s                 10     -0.254354  2 F  s          
+    11      0.224971  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.006638D+00
+              MO Center=  4.6D-01, -1.4D+00,  6.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.554945  6 Cl s                 34      0.514545  6 Cl s          
+    26     -0.450529  6 Cl s                  6      0.168476  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.247197D-01
+              MO Center= -1.7D-01,  3.8D-01, -6.5D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.618909  1 C  s                  2      0.215831  1 C  s          
+     1     -0.201690  1 C  s                 34     -0.168666  6 Cl s          
+    21      0.164482  4 H  s                 30     -0.156776  6 Cl s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.842912D-01
+              MO Center= -4.5D-01,  4.1D-01, -7.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.369252  1 C  px                 7      0.309347  1 C  px         
+    21      0.223446  4 H  s                 23     -0.197295  5 H  s          
+    24     -0.189924  5 H  s                 22      0.179062  4 H  s          
+     5     -0.164146  1 C  pz         
+
+ Vector   12  Occ=2.000000D+00  E=-5.655258D-01
+              MO Center= -2.4D-01,  8.0D-01, -3.3D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.295409  1 C  pz                 9      0.272375  1 C  pz         
+    20      0.230778  3 H  s                 19      0.221498  3 H  s          
+     4      0.220141  1 C  py                 8      0.216612  1 C  py         
+
+ Vector   13  Occ=2.000000D+00  E=-4.185852D-01
+              MO Center=  4.1D-01, -1.3D+00,  6.1D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.418486  6 Cl pz                37      0.406141  6 Cl pz         
+    32     -0.297129  6 Cl py                36     -0.294010  6 Cl py         
+    29     -0.198023  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.162724D-01
+              MO Center=  5.1D-01, -1.6D+00,  7.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.565509  6 Cl px                35      0.539428  6 Cl px         
+    27     -0.265008  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-4.157157D-01
+              MO Center=  5.0D-01, -1.5D+00,  7.5D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.423108  6 Cl py                36      0.406449  6 Cl py         
+    33      0.375928  6 Cl pz                37      0.355462  6 Cl pz         
+    28     -0.199205  6 Cl py                29     -0.175304  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.085927D-01
+              MO Center=  5.3D-01,  3.9D+00,  1.8D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.606222  2 F  px                12      0.470067  2 F  px         
+    17     -0.202882  2 F  py                13     -0.157430  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.085493D-01
+              MO Center=  5.3D-01,  3.9D+00,  1.8D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.537111  2 F  pz                14      0.416473  2 F  pz         
+    17     -0.301832  2 F  py                13     -0.234154  2 F  py         
+    16     -0.210572  2 F  px                12     -0.163319  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.062252D-01
+              MO Center=  5.3D-01,  3.9D+00,  1.8D+00, r^2= 5.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.538026  2 F  py                13      0.415387  2 F  py         
+    18      0.345208  2 F  pz                14      0.266352  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 1.103775D-02
+              MO Center= -1.1D-01,  1.9D-02, -2.1D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.483636  1 C  s                  8     -0.469537  1 C  py         
+     9      0.334184  1 C  pz                 4     -0.292488  1 C  py         
+    36     -0.285715  6 Cl py                 5      0.214206  1 C  pz         
+    32     -0.215130  6 Cl py                37      0.179549  6 Cl pz         
+    20     -0.174496  3 H  s                  7      0.159198  1 C  px         
+
+ Vector   20  Occ=0.000000D+00  E= 1.870865D-01
+              MO Center= -4.1D-01,  1.0D+00, -2.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.099051  1 C  s                 20     -1.029939  3 H  s          
+    24     -0.709794  5 H  s                  8      0.531429  1 C  py         
+     7     -0.286703  1 C  px                 4      0.211329  1 C  py         
+    22     -0.200377  4 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 2.536824D-01
+              MO Center= -8.9D-01,  5.7D-01, -6.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.284755  5 H  s                 20     -0.786672  3 H  s          
+     7      0.738891  1 C  px                 9      0.571604  1 C  pz         
+     8      0.506599  1 C  py                 6     -0.387869  1 C  s          
+     3      0.243963  1 C  px                 5      0.185834  1 C  pz         
+     4      0.173812  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 2.962060D-01
+              MO Center=  3.4D-01,  5.2D-01, -1.4D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.879349  4 H  s                  6     -1.086247  1 C  s          
+     9      0.841885  1 C  pz                 7     -0.729488  1 C  px         
+     5      0.212733  1 C  pz                 3     -0.192911  1 C  px         
+
+ Vector   23  Occ=0.000000D+00  E= 7.111775D-01
+              MO Center=  5.8D-01, -1.8D+00,  8.7D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.761403  6 Cl s                 34     -1.640800  6 Cl s          
+    26     -0.414863  6 Cl s                 32     -0.230048  6 Cl py         
+    36      0.208595  6 Cl py                 4     -0.174746  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 7.992178D-01
+              MO Center=  3.1D-01, -1.1D+00,  4.6D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.817670  6 Cl px                35     -0.743775  6 Cl px         
+    33     -0.673713  6 Cl pz                37      0.617654  6 Cl pz         
+     7     -0.393060  1 C  px                 9      0.375115  1 C  pz         
+     3      0.309248  1 C  px                21      0.298419  4 H  s          
+     5     -0.261195  1 C  pz                27     -0.237894  6 Cl px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.152108D-01
+              MO Center=  4.5D-01, -1.4D+00,  6.7D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.717476  6 Cl pz                32      0.671612  6 Cl py         
+    37     -0.670940  6 Cl pz                31      0.647910  6 Cl px         
+    36     -0.623818  6 Cl py                35     -0.605803  6 Cl px         
+    29     -0.207504  6 Cl pz                28     -0.194359  6 Cl py         
+     9     -0.191027  1 C  pz                27     -0.187375  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.921610D-01
+              MO Center=  3.9D-01, -1.2D+00,  5.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.969816  6 Cl py                36     -0.971118  6 Cl py         
+    33     -0.524877  6 Cl pz                37      0.522209  6 Cl pz         
+    31     -0.403789  6 Cl px                35      0.405539  6 Cl px         
+    34     -0.351734  6 Cl s                 30      0.340580  6 Cl s          
+    28     -0.276550  6 Cl py                21      0.207183  4 H  s          
+
+ Vector   27  Occ=0.000000D+00  E= 9.458882D-01
+              MO Center= -1.6D-01, -7.3D-02, -6.6D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     -0.906393  1 C  pz                 7      0.863037  1 C  px         
+     5      0.574229  1 C  pz                 3     -0.527159  1 C  px         
+    35     -0.512938  6 Cl px                21     -0.475935  4 H  s          
+    31      0.460291  6 Cl px                37      0.457277  6 Cl pz         
+    33     -0.438585  6 Cl pz                 6      0.258377  1 C  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.021210D+00
+              MO Center= -3.0D-01,  6.6D-01, -6.1D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.721472  1 C  pz                 7      0.708953  1 C  px         
+     8     -0.657730  1 C  py                 4      0.640318  1 C  py         
+     3     -0.586296  1 C  px                34     -0.541409  6 Cl s          
+     5     -0.501078  1 C  pz                30      0.396863  6 Cl s          
+    23      0.356085  5 H  s                 36     -0.327157  6 Cl py         
+
+
+ center of mass
+ --------------
+ x =   0.65911832 y =   0.71993065 z =   1.46998271
+
+ moments of inertia (a.u.)
+ ------------------
+        1542.035641157614           1.223200834715         -60.830626662788
+           1.223200834715         216.068555448000        -244.978755108537
+         -60.830626662788        -244.978755108537        1395.420699078270
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.35   1.99  0.39  1.25  1.22  1.50
+    2 F    9     9.98   1.98  0.41  2.48  1.61  3.50
+    3 H    1     0.68   0.31  0.36
+    4 H    1     0.67   0.45  0.22
+    5 H    1     0.67   0.36  0.31
+    6 Cl  17    17.65   2.00  1.96  5.91  1.09  2.91  0.95  2.84
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -2.039068      0.000000     20.762767
+     1   0 1 0     -4.444293      0.000000     24.779637
+     1   0 0 1     -5.294927      0.000000     46.158930
+
+     2   2 0 0    -20.481413      0.000000     35.318848
+     2   1 1 0     -5.617938      0.000000     13.256483
+     2   1 0 1     -3.329145      0.000000     62.968318
+     2   0 2 0    -78.187662      0.000000    671.138393
+     2   0 1 1    -23.231566      0.000000    147.220802
+     2   0 0 2    -31.226750      0.000000    163.697721
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.518160   0.891044  -1.029595    0.032991  -0.067347   0.015083
+   2 F       1.010668   7.437191   3.469884    0.000799   0.006292   0.004840
+   3 H      -0.028126   3.001604   0.416658    0.022882   0.086515   0.035658
+   4 H       0.750343   0.994325  -2.707251    0.002023   0.019975  -0.028296
+   5 H      -2.720357   0.396960  -1.931843   -0.073421  -0.006921  -0.052502
+   6 Cl      0.986697  -3.052602   1.489999    0.014727  -0.038514   0.025217
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     5
+ neb: final energy  -595.50332732825359     
+ neb: running bead                     6
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.57712927    0.86682692   -1.20222038     2.000
+     2    1.57455559    8.57216419    4.10840775     1.720
+     3    0.22812496    3.41394404    0.61680714     1.300
+     4    0.75276081    0.99456646   -2.71001100     1.300
+     5   -3.09097198   -0.05888861   -2.34227589     1.300
+     6    1.51451893   -4.01561110    1.74203446     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     22,     0 )       0
+    4 (     12,     0 )       0
+    5 (     21,     0 )       0
+    6 (     30,     0 )       0
+ number of -cosmo- surface points =      143
+ molecular surface =    142.642 angstrom**2
+ molecular volume  =     85.717 angstrom**3
+ G(cav/disp)       =      1.573 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     302.0s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     302.0s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.3555140883  1.13D-02  4.10D-03    302.0
+                 2     -595.3555274496  4.34D-04  2.23D-04    302.2
+                 3     -595.3555275050  7.08D-05  3.28D-05    302.4
+                 4     -595.3555275013  1.53D-05  8.06D-06    302.7
+                 5     -595.3555275138  3.95D-06  2.56D-06    302.9
+                 6     -595.3555274987  1.22D-06  8.39D-07    303.0
+                 7     -595.3555275116  4.03D-07  2.68D-07    303.2
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.3555275116
+ (electrostatic) solvation energy =       595.3555275116 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.355527511570
+      One-electron energy =   -944.191287869772
+      Two-electron energy =    290.816347870376
+ Nuclear repulsion energy =     52.060464462952
+             COSMO energy =      5.958948024875
+
+        Time for solution =      1.2s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9964
+    2  -25.7460
+    3  -11.3934
+    4  -10.3851
+    5   -7.8481
+    6   -7.8477
+    7   -7.8476
+    8   -1.1935
+    9   -0.9594
+   10   -0.9298
+   11   -0.5767
+   12   -0.5142
+   13   -0.3795
+   14   -0.3785
+   15   -0.3765
+   16   -0.3025
+   17   -0.3025
+   18   -0.3020
+   19   -0.0286
+   20    0.0667
+   21    0.1605
+   22    0.3017
+   23    0.7107
+   24    0.8264
+   25    0.8311
+   26    0.8531
+   27    0.9016
+   28    0.9922
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.193506D+00
+              MO Center=  8.3D-01,  4.5D+00,  2.2D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843288  2 F  s                 10     -0.254358  2 F  s          
+    11      0.224351  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.594437D-01
+              MO Center=  7.6D-01, -2.0D+00,  8.4D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.547400  6 Cl s                 34      0.545135  6 Cl s          
+    26     -0.455354  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.297952D-01
+              MO Center= -7.4D-02,  3.8D-01, -8.4D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.606188  1 C  s                  2      0.230930  1 C  s          
+    21      0.209223  4 H  s                  1     -0.203141  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.766902D-01
+              MO Center= -5.7D-01,  4.0D-01, -7.5D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.342683  1 C  px                 7      0.292262  1 C  px         
+     6     -0.282385  1 C  s                 21      0.220711  4 H  s          
+     5     -0.215723  1 C  pz                24     -0.192635  5 H  s          
+    22      0.167850  4 H  s                  9     -0.156789  1 C  pz         
+    23     -0.153582  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.142138D-01
+              MO Center= -3.1D-01,  7.9D-01, -4.1D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.287262  1 C  pz                 5      0.267001  1 C  pz         
+    20      0.255383  3 H  s                  8      0.245305  1 C  py         
+     4      0.208358  1 C  py                19      0.180762  3 H  s          
+     7      0.164382  1 C  px                24     -0.154697  5 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-3.794520D-01
+              MO Center=  8.0D-01, -2.1D+00,  9.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.502548  6 Cl px                31      0.489313  6 Cl px         
+    27     -0.232774  6 Cl px                37     -0.216841  6 Cl pz         
+    33     -0.209818  6 Cl pz                36      0.177930  6 Cl py         
+    32      0.171244  6 Cl py         
+
+ Vector   14  Occ=2.000000D+00  E=-3.785227D-01
+              MO Center=  8.0D-01, -2.1D+00,  9.1D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.526054  6 Cl pz                33      0.510734  6 Cl pz         
+    29     -0.243177  6 Cl pz                35      0.175473  6 Cl px         
+    31      0.169306  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.764820D-01
+              MO Center=  7.6D-01, -2.0D+00,  8.7D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.519081  6 Cl py                32      0.497900  6 Cl py         
+    28     -0.237857  6 Cl py                35     -0.215388  6 Cl px         
+    31     -0.206532  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.024608D-01
+              MO Center=  8.3D-01,  4.5D+00,  2.2D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.530014  2 F  px                12      0.409496  2 F  px         
+    17     -0.294977  2 F  py                18      0.239417  2 F  pz         
+    13     -0.227908  2 F  py                14      0.184974  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.024585D-01
+              MO Center=  8.3D-01,  4.5D+00,  2.2D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.493600  2 F  pz                14      0.381361  2 F  pz         
+    16     -0.354551  2 F  px                12     -0.273933  2 F  px         
+    17     -0.236428  2 F  py                13     -0.182673  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.019714D-01
+              MO Center=  8.3D-01,  4.5D+00,  2.2D+00, r^2= 4.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.531099  2 F  py                13      0.410002  2 F  py         
+    18      0.352369  2 F  pz                14      0.272016  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-2.858302D-02
+              MO Center= -2.8D-01,  4.3D-01, -3.9D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.444744  1 C  s                  8     -0.376462  1 C  py         
+    20     -0.349033  3 H  s                  9      0.324012  1 C  pz         
+    24     -0.272314  5 H  s                  4     -0.248794  1 C  py         
+     5      0.229716  1 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 6.667401D-02
+              MO Center= -3.5D-01,  9.7D-01, -3.3D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.687416  3 H  s                  6     -0.526452  1 C  s          
+     8     -0.491829  1 C  py                24      0.427115  5 H  s          
+     4     -0.276120  1 C  py                 7      0.264775  1 C  px         
+    19      0.181713  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 1.604806D-01
+              MO Center= -9.4D-01,  4.2D-01, -8.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.963854  5 H  s                  7      0.541418  1 C  px         
+    20     -0.540520  3 H  s                  9      0.433780  1 C  pz         
+     8      0.388757  1 C  py                 6     -0.301896  1 C  s          
+     3      0.258647  1 C  px                 5      0.198168  1 C  pz         
+     4      0.192406  1 C  py                23      0.164844  5 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 3.017317D-01
+              MO Center=  4.2D-01,  5.2D-01, -1.4D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      2.029868  4 H  s                  6     -1.312782  1 C  s          
+     9      0.810221  1 C  pz                 7     -0.759429  1 C  px         
+     3     -0.198439  1 C  px                 5      0.193009  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.107384D-01
+              MO Center=  6.7D-01, -1.8D+00,  7.1D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.732058  6 Cl s                 34     -1.589718  6 Cl s          
+    26     -0.415437  6 Cl s                  4     -0.279555  1 C  py         
+     5      0.181665  1 C  pz         
+
+ Vector   24  Occ=0.000000D+00  E= 8.263962D-01
+              MO Center=  3.7D-01, -1.2D+00,  4.3D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.802478  6 Cl pz                37     -0.725082  6 Cl pz         
+     7      0.591077  1 C  px                 9     -0.485018  1 C  pz         
+     3     -0.394852  1 C  px                32     -0.384121  6 Cl py         
+    21     -0.378248  4 H  s                 31     -0.377737  6 Cl px         
+    35      0.348267  6 Cl px                36      0.340181  6 Cl py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.310654D-01
+              MO Center=  5.6D-01, -1.5D+00,  5.2D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32     -0.736235  6 Cl py                31      0.669492  6 Cl px         
+    36      0.650655  6 Cl py                35     -0.602683  6 Cl px         
+     9      0.465216  1 C  pz                 5     -0.442112  1 C  pz         
+    30      0.377845  6 Cl s                 34     -0.369125  6 Cl s          
+     4      0.335664  1 C  py                 8     -0.232287  1 C  py         
+
+ Vector   26  Occ=0.000000D+00  E= 8.531496D-01
+              MO Center=  7.6D-01, -2.0D+00,  8.6D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.735706  6 Cl px                32      0.711276  6 Cl py         
+    35     -0.684983  6 Cl px                33      0.660140  6 Cl pz         
+    36     -0.661427  6 Cl py                37     -0.614562  6 Cl pz         
+    27     -0.213310  6 Cl px                28     -0.206278  6 Cl py         
+    29     -0.191398  6 Cl pz                 9     -0.154013  1 C  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.016247D-01
+              MO Center=  1.3D-01, -6.7D-01,  9.9D-02, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.823516  1 C  pz                 7     -0.717901  1 C  px         
+    31     -0.586636  6 Cl px                33      0.570099  6 Cl pz         
+    35      0.568459  6 Cl px                37     -0.546841  6 Cl pz         
+     5     -0.484335  1 C  pz                21      0.458178  4 H  s          
+     3      0.398399  1 C  px                 6     -0.304238  1 C  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.921989D-01
+              MO Center= -4.0D-01,  5.5D-01, -5.1D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.893685  5 H  s                 20     -0.850855  3 H  s          
+     7      0.846069  1 C  px                 8      0.822773  1 C  py         
+     9      0.643651  1 C  pz                 4     -0.581625  1 C  py         
+     3     -0.557458  1 C  px                 5     -0.470534  1 C  pz         
+    19      0.437159  3 H  s                 23     -0.410655  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   1.07004055 y =   0.53951720 z =   1.74042647
+
+ moments of inertia (a.u.)
+ ------------------
+        2210.072491056053           0.351770797054        -100.384097505780
+           0.351770797054         311.040801749890        -346.723726131766
+        -100.384097505780        -346.723726131766        2024.166886738546
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.22   1.99  0.42  1.14  1.27  1.41
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.51
+    3 H    1     0.59   0.20  0.39
+    4 H    1     0.65   0.48  0.17
+    5 H    1     0.61   0.25  0.37
+    6 Cl  17    17.92   2.00  1.96  5.91  1.05  2.92  0.99  3.09
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -3.552057      0.000000     34.344960
+     1   0 1 0     -3.520707      0.000000     18.434672
+     1   0 0 1     -6.983179      0.000000     54.941454
+
+     2   2 0 0    -22.412475      0.000000     73.478343
+     2   1 1 0     -7.287906      0.000000     16.794791
+     2   1 0 1     -6.537188      0.000000    112.575746
+     2   0 2 0   -103.930479      0.000000    952.621220
+     2   0 1 1    -28.805448      0.000000    191.336543
+     2   0 0 2    -36.663090      0.000000    225.383627
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.577129   0.866827  -1.202220    0.071961  -0.081767  -0.012748
+   2 F       1.574556   8.572164   4.108408    0.000321   0.001172   0.000776
+   3 H       0.228125   3.413944   0.616807    0.028937   0.084223   0.040241
+   4 H       0.752761   0.994566  -2.710011   -0.017012   0.016916   0.004240
+   5 H      -3.090972  -0.058889  -2.342276   -0.083777  -0.022569  -0.053610
+   6 Cl      1.514519  -4.015611   1.742034   -0.000430   0.002025   0.021101
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     6
+ neb: final energy  -595.35552751156956     
+ neb: running bead                     7
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.54325957    0.77258515   -1.22208821     2.000
+     2    1.92265198    9.82554154    4.90603000     1.720
+     3    0.37187539    3.79434388    0.94184580     1.300
+     4    0.75003770    0.99512743   -2.71813012     1.300
+     5   -3.40125265   -0.07803832   -2.84195910     1.300
+     6    1.99377517   -4.95813467    2.43634908     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     27,     0 )       0
+    2 (     32,     0 )       0
+    3 (     23,     0 )       0
+    4 (     14,     0 )       0
+    5 (     23,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      151
+ molecular surface =    153.536 angstrom**2
+ molecular volume  =     91.975 angstrom**3
+ G(cav/disp)       =      1.628 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     303.4s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     303.4s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.2395950505  1.02D-02  4.27D-03    303.4
+                 2     -595.2396083823  2.77D-04  1.44D-04    303.6
+                 3     -595.2396084149  9.21D-05  6.87D-05    303.9
+                 4     -595.2396084165  4.38D-05  3.45D-05    304.2
+                 5     -595.2396084236  2.18D-05  1.73D-05    304.4
+                 6     -595.2396084080  5.69D-07  3.25D-07    304.6
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.2396084080
+ (electrostatic) solvation energy =       595.2396084080 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.239608407954
+      One-electron energy =   -929.704578782333
+      Two-electron energy =    283.824441622694
+ Nuclear repulsion energy =     44.586617401359
+             COSMO energy =      6.053911350326
+
+        Time for solution =      1.3s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9802
+    2  -25.7448
+    3  -11.3807
+    4  -10.3696
+    5   -7.8325
+    6   -7.8325
+    7   -7.8325
+    8   -1.1928
+    9   -0.9475
+   10   -0.9155
+   11   -0.5387
+   12   -0.4481
+   13   -0.3696
+   14   -0.3694
+   15   -0.3685
+   16   -0.3017
+   17   -0.3017
+   18   -0.3017
+   19   -0.0633
+   20    0.0392
+   21    0.0947
+   22    0.3098
+   23    0.7231
+   24    0.8307
+   25    0.8560
+   26    0.8649
+   27    0.8855
+   28    0.9865
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.192809D+00
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843395  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224248  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.474567D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 8.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.563763  6 Cl s                 30      0.554850  6 Cl s          
+    26     -0.464987  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.154975D-01
+              MO Center= -4.5D-02,  4.6D-01, -9.6D-01, r^2= 8.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.600588  1 C  s                  2      0.238464  1 C  s          
+    21      0.232244  4 H  s                  1     -0.205006  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.386812D-01
+              MO Center= -5.3D-01,  4.2D-01, -6.7D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.400751  1 C  s                  3     -0.307590  1 C  px         
+     7     -0.264307  1 C  px                 5      0.259713  1 C  pz         
+    21     -0.217839  4 H  s                  9      0.200848  1 C  pz         
+    24      0.182245  5 H  s                 22     -0.180472  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-4.480815D-01
+              MO Center= -4.4D-01,  6.9D-01, -5.2D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.294562  1 C  pz                20      0.268403  3 H  s          
+     5      0.243781  1 C  pz                24     -0.244508  5 H  s          
+     8      0.224511  1 C  py                 7      0.211410  1 C  px         
+     4      0.172891  1 C  py                 3      0.159520  1 C  px         
+    19      0.152203  3 H  s                 23     -0.151443  5 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-3.695731D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.433108  6 Cl pz                33      0.411454  6 Cl pz         
+    35     -0.387054  6 Cl px                31     -0.368481  6 Cl px         
+    29     -0.196796  6 Cl pz                27      0.176159  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-3.694159D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.351683  6 Cl py                32      0.334782  6 Cl py         
+    35      0.331783  6 Cl px                37      0.323028  6 Cl pz         
+    31      0.315791  6 Cl px                33      0.307454  6 Cl pz         
+    28     -0.160052  6 Cl py                27     -0.150978  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.684811D-01
+              MO Center=  1.0D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.461025  6 Cl py                32      0.436921  6 Cl py         
+    35     -0.279489  6 Cl px                31     -0.265488  6 Cl px         
+    37     -0.215256  6 Cl pz                28     -0.209100  6 Cl py         
+    33     -0.203236  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.016978D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.409516  2 F  pz                16      0.379824  2 F  px         
+    17     -0.336877  2 F  py                14      0.316209  2 F  pz         
+    12      0.293283  2 F  px                13     -0.260123  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.016975D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.516852  2 F  px                12      0.399090  2 F  px         
+    18     -0.378543  2 F  pz                14     -0.292295  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.016634D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.544910  2 F  py                13      0.420727  2 F  py         
+    18      0.338305  2 F  pz                14      0.261205  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-6.332691D-02
+              MO Center= -3.6D-01,  9.3D-01, -2.6D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.529349  3 H  s                  6     -0.429697  1 C  s          
+    24      0.372682  5 H  s                  9     -0.225593  1 C  pz         
+     8      0.221938  1 C  py                19      0.209144  3 H  s          
+     5     -0.185118  1 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 3.917376D-02
+              MO Center= -2.3D-01,  7.3D-01, -4.3D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.609825  1 C  py                20     -0.452559  3 H  s          
+     4      0.364928  1 C  py                 7     -0.247461  1 C  px         
+    24     -0.176976  5 H  s                  6      0.172941  1 C  s          
+
+ Vector   21  Occ=0.000000D+00  E= 9.466426D-02
+              MO Center= -9.7D-01,  3.7D-01, -9.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.778066  5 H  s                  7      0.471904  1 C  px         
+     9      0.381526  1 C  pz                20     -0.369862  3 H  s          
+     3      0.277150  1 C  px                 8      0.222263  1 C  py         
+     5      0.214107  1 C  pz                 6     -0.213011  1 C  s          
+    23      0.193400  5 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 3.097824D-01
+              MO Center=  4.3D-01,  5.3D-01, -1.5D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      2.074783  4 H  s                  6     -1.372565  1 C  s          
+     9      0.830178  1 C  pz                 7     -0.727449  1 C  px         
+     5      0.197823  1 C  pz                 3     -0.191899  1 C  px         
+
+ Vector   23  Occ=0.000000D+00  E= 7.231447D-01
+              MO Center=  9.7D-01, -2.4D+00,  1.2D+00, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.806500  6 Cl s                 34     -1.663921  6 Cl s          
+    26     -0.431911  6 Cl s                  4     -0.185148  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.307469D-01
+              MO Center=  7.6D-01, -2.0D+00,  8.9D-01, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.820715  6 Cl py                36     -0.743174  6 Cl py         
+    33     -0.494609  6 Cl pz                37      0.447684  6 Cl pz         
+     4     -0.428212  1 C  py                31     -0.386623  6 Cl px         
+    35      0.350235  6 Cl px                30     -0.339557  6 Cl s          
+     5      0.329912  1 C  pz                 8      0.327644  1 C  py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.559905D-01
+              MO Center=  6.0D-01, -1.6D+00,  6.7D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.728572  6 Cl px                33     -0.712976  6 Cl pz         
+    35     -0.673482  6 Cl px                37      0.659316  6 Cl pz         
+     7     -0.572335  1 C  px                 9      0.553246  1 C  pz         
+    21      0.357719  4 H  s                  3      0.352915  1 C  px         
+     5     -0.294731  1 C  pz                 6     -0.276588  1 C  s          
+
+ Vector   26  Occ=0.000000D+00  E= 8.649362D-01
+              MO Center=  1.0D+00, -2.6D+00,  1.3D+00, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.753424  6 Cl py                33      0.710455  6 Cl pz         
+    36     -0.700172  6 Cl py                31      0.686762  6 Cl px         
+    37     -0.660204  6 Cl pz                35     -0.638189  6 Cl px         
+    28     -0.218619  6 Cl py                29     -0.206154  6 Cl pz         
+    27     -0.199279  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 8.855467D-01
+              MO Center=  1.4D-01, -6.5D-01,  7.3D-02, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     -0.812694  1 C  pz                 7      0.807636  1 C  px         
+    31      0.590568  6 Cl px                35     -0.555437  6 Cl px         
+    21     -0.509811  4 H  s                  3     -0.477437  1 C  px         
+     5      0.435315  1 C  pz                33     -0.415138  6 Cl pz         
+     6      0.388689  1 C  s                 37      0.389786  6 Cl pz         
+
+ Vector   28  Occ=0.000000D+00  E= 9.865129D-01
+              MO Center=  6.8D-02, -4.2D-01, -1.3D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.816873  1 C  py                 8     -0.779212  1 C  py         
+    32      0.514371  6 Cl py                36     -0.513480  6 Cl py         
+    33     -0.352113  6 Cl pz                37      0.351242  6 Cl pz         
+     3     -0.335571  1 C  px                 7      0.305433  1 C  px         
+    30      0.289290  6 Cl s                  9      0.281584  1 C  pz         
+
+
+ center of mass
+ --------------
+ x =   1.41223398 y =   0.39583035 z =   2.30586946
+
+ moments of inertia (a.u.)
+ ------------------
+        3038.058165188901          27.941600082297        -140.410259374996
+          27.941600082297         419.965786720067        -420.190638746204
+        -140.410259374996        -420.190638746204        2793.186128544215
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.19   1.99  0.43  1.08  1.33  1.36
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.52   0.15  0.37
+    4 H    1     0.67   0.50  0.18
+    5 H    1     0.63   0.20  0.44
+    6 Cl  17    17.99   2.00  1.96  5.91  1.04  2.93  1.00  3.15
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -4.472790      0.000000     45.659149
+     1   0 1 0     -3.093466      0.000000     13.488528
+     1   0 0 1     -8.634550      0.000000     73.621432
+
+     2   2 0 0    -24.881875      0.000000    114.886840
+     2   1 1 0     -8.149962      0.000000      1.872522
+     2   1 0 1    -10.825598      0.000000    179.432581
+     2   0 2 0   -134.331606      0.000000   1305.758830
+     2   0 1 1    -35.289161      0.000000    223.909498
+     2   0 0 2    -45.943251      0.000000    342.843753
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.543260   0.772585  -1.222088    0.080049  -0.066720   0.003587
+   2 F       1.922652   9.825542   4.906030    0.000046   0.000140   0.000121
+   3 H       0.371875   3.794344   0.941846    0.019015   0.067319   0.032071
+   4 H       0.750038   0.995127  -2.718130   -0.025324   0.014144   0.015294
+   5 H      -3.401253  -0.078038  -2.841959   -0.074824  -0.012280  -0.053102
+   6 Cl      1.993775  -4.958135   2.436349    0.001038  -0.002605   0.002028
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     7
- neb: final energy  -595.64664148744691     
+ neb: final energy  -595.23960840795439     
  neb: running bead                     8
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.53715843    0.75618493   -1.22355733     2.000
+     2    2.32822584   11.06889990    5.72367198     1.720
+     3    0.50283606    4.20650762    1.21477702     1.300
+     4    0.69884631    1.03589319   -2.82621668     1.300
+     5   -3.72665466   -0.19142440   -3.38018935     1.300
+     6    2.38826781   -5.88201045    3.11585698     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     27,     0 )       0
+    2 (     32,     0 )       0
+    3 (     27,     0 )       0
+    4 (     14,     0 )       0
+    5 (     24,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      156
+ molecular surface =    162.735 angstrom**2
+ molecular volume  =     97.344 angstrom**3
+ G(cav/disp)       =      1.674 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -142063,31 +97231,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.12598264    1.26923851   -0.00633632     2.000
-     2    1.35895168    4.83889539    3.33372154     1.720
-     3    0.70481360    2.31296583    1.62633050     1.300
-     4    0.74714904    1.68292588   -1.79787092     1.300
-     5   -2.16021151    1.29924634   -0.07619770     1.300
-     6    0.56173916   -2.44018062    0.38294742     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   181 )     181
-    2 (     29,   474 )     474
-    3 (      3,    10 )      10
-    4 (     11,   169 )     169
-    5 (     16,   162 )     162
-    6 (     28,   463 )     463
- number of -cosmo- surface points =      108
- molecular surface =     91.270 angstrom**2
- molecular volume  =     56.273 angstrom**3
- G(cav/disp)       =      1.316 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -142123,7 +97266,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at     310.4s
+ Forming initial guess at     304.9s
 
 
  Loading old vectors from job with title :
@@ -142131,7 +97274,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     310.4s
+ Starting SCF solution at     304.9s
 
 
 
@@ -142145,288 +97288,272 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.863D+04 #integrals = 1.794D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6514371838  1.54D-02  5.24D-03    304.6
-                 2     -595.6514654396  8.93D-04  7.42D-04    304.7
-                 3     -595.6514657358  1.86D-04  1.58D-04    304.8
-                 4     -595.6514661577  3.74D-05  3.14D-05    304.9
-                 5     -595.6514656784  7.00D-06  3.83D-06    305.0
-                 6     -595.6514658714  1.85D-06  1.07D-06    305.0
-                 7     -595.6514658793  1.63D-07  9.42D-08    305.1
+                 1     -595.1532865759  4.36D-03  1.45D-03    304.9
+                 2     -595.1532908097  2.14D-04  1.22D-04    305.1
+                 3     -595.1532908213  5.99D-05  3.82D-05    305.4
+                 4     -595.1532908258  2.74D-05  1.78D-05    305.7
+                 5     -595.1532908182  1.33D-05  1.19D-05    305.9
+                 6     -595.1532908132  5.78D-06  4.56D-06    306.2
+                 7     -595.1532908393  2.52D-06  1.97D-06    306.4
+                 8     -595.1532908165  1.32D-06  7.27D-07    306.5
+                 9     -595.1532908157  6.30D-07  5.33D-07    306.7
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6514658793
- (electrostatic) solvation energy =       595.6514658793 (******** kcal/mol)
+                 sol phase energy =      -595.1532908157
+ (electrostatic) solvation energy =       595.1532908157 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.651465879258
-      One-electron energy =  -1006.122345769566
-      Two-electron energy =    320.927781963040
- Nuclear repulsion energy =     83.071945807171
-             COSMO energy =      6.471152120096
+         Total SCF energy =   -595.153290815674
+      One-electron energy =   -918.762509807406
+      Two-electron energy =    278.502074539199
+ Nuclear repulsion energy =     38.979173491899
+             COSMO energy =      6.127970960634
 
-        Time for solution =      0.6s
+        Time for solution =      1.8s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0695
-    2  -25.8256
-    3  -11.2131
-    4  -10.4615
-    5   -7.9252
-    6   -7.9222
-    7   -7.9222
-    8   -1.2516
-    9   -1.0702
-   10   -0.9033
-   11   -0.5958
-   12   -0.5879
-   13   -0.4760
-   14   -0.4307
-   15   -0.4283
-   16   -0.3593
-   17   -0.3587
-   18   -0.3323
-   19    0.1631
-   20    0.3094
-   21    0.3475
-   22    0.4817
-   23    0.7320
-   24    0.8104
-   25    0.8126
-   26    0.8697
-   27    0.9602
-   28    0.9854
+    1 -103.9780
+    2  -25.7450
+    3  -11.3612
+    4  -10.3675
+    5   -7.8305
+    6   -7.8304
+    7   -7.8304
+    8   -1.1931
+    9   -0.9463
+   10   -0.8902
+   11   -0.5069
+   12   -0.3884
+   13   -0.3684
+   14   -0.3684
+   15   -0.3684
+   16   -0.3020
+   17   -0.3020
+   18   -0.3020
+   19   -0.0932
+   20    0.0384
+   21    0.0491
+   22    0.3059
+   23    0.7294
+   24    0.8579
+   25    0.8664
+   26    0.8667
+   27    0.9023
+   28    0.9527
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.251611D+00
-              MO Center=  7.1D-01,  2.5D+00,  1.8D+00, r^2= 3.9D-01
+ Vector    8  Occ=2.000000D+00  E=-1.193090D+00
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 3.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.821137  2 F  s                 10     -0.252396  2 F  s          
-    11      0.230274  2 F  s          
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.070222D+00
-              MO Center=  2.0D-01, -8.1D-01,  1.4D-01, r^2= 1.3D+00
+ Vector    9  Occ=2.000000D+00  E=-9.463070D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 8.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.512899  6 Cl s                 34      0.424938  6 Cl s          
-    26     -0.409857  6 Cl s                  6      0.297945  1 C  s          
+    34      0.565218  6 Cl s                 30      0.554662  6 Cl s          
+    26     -0.465346  6 Cl s          
 
- Vector   10  Occ=2.000000D+00  E=-9.032559D-01
-              MO Center= -2.4D-02,  3.0D-01, -6.5D-03, r^2= 2.0D+00
+ Vector   10  Occ=2.000000D+00  E=-8.902222D-01
+              MO Center= -3.7D-02,  4.6D-01, -9.9D-01, r^2= 8.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.594256  1 C  s                 34     -0.321327  6 Cl s          
-    30     -0.272451  6 Cl s                 26      0.227579  6 Cl s          
-     1     -0.187473  1 C  s                  2      0.185377  1 C  s          
+     6      0.597946  1 C  s                  2      0.241049  1 C  s          
+    21      0.231589  4 H  s                  1     -0.204808  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-5.957558D-01
-              MO Center= -1.7D-01,  6.0D-01, -1.9D-01, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-5.069173D-01
+              MO Center= -4.2D-01,  4.4D-01, -5.8D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.326261  1 C  px                 7      0.261538  1 C  px         
-    21      0.217318  4 H  s                 23     -0.217372  5 H  s          
-     5     -0.192371  1 C  pz                22      0.167023  4 H  s          
-    24     -0.167613  5 H  s                  9     -0.154523  1 C  pz         
+     6      0.471558  1 C  s                  5      0.312327  1 C  pz         
+     3     -0.261749  1 C  px                 9      0.260078  1 C  pz         
+     7     -0.224733  1 C  px                21     -0.217745  4 H  s          
+    22     -0.200394  4 H  s          
 
- Vector   12  Occ=2.000000D+00  E=-5.879110D-01
-              MO Center=  8.5D-02,  8.1D-01,  2.8D-01, r^2= 1.7D+00
+ Vector   12  Occ=2.000000D+00  E=-3.884392D-01
+              MO Center= -6.7D-01,  5.8D-01, -7.4D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.319195  1 C  pz                 9      0.286941  1 C  pz         
-    19      0.227064  3 H  s                  3      0.175411  1 C  px         
-     7      0.156959  1 C  px         
+    24      0.349957  5 H  s                  9     -0.264738  1 C  pz         
+    20     -0.263544  3 H  s                  7     -0.255641  1 C  px         
+     8     -0.211038  1 C  py                 5     -0.195079  1 C  pz         
+     3     -0.188042  1 C  px                23      0.168399  5 H  s          
+     4     -0.151466  1 C  py         
 
- Vector   13  Occ=2.000000D+00  E=-4.759864D-01
-              MO Center=  2.0D-01, -7.1D-01,  1.7D-01, r^2= 2.4D+00
+ Vector   13  Occ=2.000000D+00  E=-3.684288D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.485360  6 Cl py                36      0.389850  6 Cl py         
-    28     -0.229194  6 Cl py                 8     -0.224056  1 C  py         
-     4     -0.208958  1 C  py         
+    35      0.465797  6 Cl px                31      0.441737  6 Cl px         
+    37     -0.347586  6 Cl pz                33     -0.329636  6 Cl pz         
+    27     -0.211362  6 Cl px                29      0.157723  6 Cl pz         
 
- Vector   14  Occ=2.000000D+00  E=-4.307279D-01
-              MO Center=  3.0D-01, -1.0D+00,  2.7D-01, r^2= 2.0D+00
+ Vector   14  Occ=2.000000D+00  E=-3.684164D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.501150  6 Cl pz                37      0.463210  6 Cl pz         
-    31      0.272471  6 Cl px                35      0.251649  6 Cl px         
-    29     -0.232829  6 Cl pz         
+    37      0.408058  6 Cl pz                33      0.386934  6 Cl pz         
+    35      0.326614  6 Cl px                31      0.309719  6 Cl px         
+    36      0.257184  6 Cl py                32      0.244030  6 Cl py         
+    29     -0.185145  6 Cl pz         
 
- Vector   15  Occ=2.000000D+00  E=-4.283334D-01
-              MO Center=  2.6D-01, -1.2D+00,  1.7D-01, r^2= 1.5D+00
+ Vector   15  Occ=2.000000D+00  E=-3.683732D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.505076  6 Cl px                35      0.468271  6 Cl px         
-    33     -0.280890  6 Cl pz                37     -0.260439  6 Cl pz         
-    27     -0.234532  6 Cl px         
+    36      0.520858  6 Cl py                32      0.493598  6 Cl py         
+    28     -0.236214  6 Cl py                37     -0.228197  6 Cl pz         
+    33     -0.216126  6 Cl pz         
 
- Vector   16  Occ=2.000000D+00  E=-3.592542D-01
-              MO Center=  7.2D-01,  2.6D+00,  1.8D+00, r^2= 4.3D-01
+ Vector   16  Occ=2.000000D+00  E=-3.019809D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.583638  2 F  px                12      0.464790  2 F  px         
-    18     -0.268368  2 F  pz                14     -0.214245  2 F  pz         
+    17      0.490143  2 F  py                18      0.388849  2 F  pz         
+    13      0.378444  2 F  py                14      0.300235  2 F  pz         
+    16      0.184473  2 F  px         
 
- Vector   17  Occ=2.000000D+00  E=-3.586791D-01
-              MO Center=  7.2D-01,  2.5D+00,  1.8D+00, r^2= 4.7D-01
+ Vector   17  Occ=2.000000D+00  E=-3.019739D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.461812  2 F  pz                17     -0.379971  2 F  py         
-    14      0.365128  2 F  pz                13     -0.306353  2 F  py         
-    16      0.233074  2 F  px                12      0.184479  2 F  px         
+    18      0.522458  2 F  pz                14      0.403402  2 F  pz         
+    17     -0.347202  2 F  py                13     -0.268083  2 F  py         
+    16     -0.178772  2 F  px         
 
- Vector   18  Occ=2.000000D+00  E=-3.323268D-01
-              MO Center=  6.2D-01,  2.2D+00,  1.5D+00, r^2= 1.9D+00
+ Vector   18  Occ=2.000000D+00  E=-3.019737D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.452409  2 F  py                13      0.370022  2 F  py         
-    18      0.322579  2 F  pz                 6      0.320973  1 C  s          
-    20     -0.277404  3 H  s                 14      0.264168  2 F  pz         
-     9      0.237485  1 C  pz         
+    16      0.599568  2 F  px                12      0.462940  2 F  px         
+    17     -0.254329  2 F  py                13     -0.196373  2 F  py         
 
- Vector   19  Occ=0.000000D+00  E= 1.631188D-01
-              MO Center=  5.6D-02, -6.0D-03,  6.1D-02, r^2= 2.5D+00
+ Vector   19  Occ=0.000000D+00  E=-9.315720D-02
+              MO Center= -3.9D-01,  1.3D+00, -1.6D-01, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.872519  1 C  py                36      0.721465  6 Cl py         
-     6     -0.700827  1 C  s                 34      0.417746  6 Cl s          
-     4      0.355976  1 C  py                32      0.299476  6 Cl py         
-    30      0.153386  6 Cl s          
+    20      0.589635  3 H  s                 24      0.406998  5 H  s          
+     6     -0.310808  1 C  s                 19      0.249637  3 H  s          
+    23      0.154145  5 H  s          
 
- Vector   20  Occ=0.000000D+00  E= 3.094281D-01
-              MO Center= -3.7D-01,  7.8D-01, -4.7D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 3.841841D-02
+              MO Center= -2.3D-01,  6.5D-01, -4.8D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.964611  1 C  s                 24     -1.375226  5 H  s          
-    22     -1.351460  4 H  s                  9     -0.629437  1 C  pz         
-     7     -0.420430  1 C  px                 8      0.258323  1 C  py         
-    20     -0.194121  3 H  s                 30      0.169795  6 Cl s          
+     8      0.660531  1 C  py                 4      0.404577  1 C  py         
+    20     -0.365535  3 H  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.474737D-01
-              MO Center= -3.4D-01,  7.7D-01, -4.8D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 4.909571D-02
+              MO Center= -9.1D-01,  3.2D-01, -1.0D+00, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.523174  4 H  s                 24     -1.499502  5 H  s          
-     7     -1.238425  1 C  px                 9      0.742559  1 C  pz         
-     3     -0.245643  1 C  px                 8     -0.168174  1 C  py         
+    24      0.617008  5 H  s                  7      0.490599  1 C  px         
+     9      0.351645  1 C  pz                 3      0.314885  1 C  px         
+    20     -0.229029  3 H  s                  5      0.220944  1 C  pz         
+    23      0.189027  5 H  s          
 
- Vector   22  Occ=0.000000D+00  E= 4.816875D-01
-              MO Center=  3.6D-01,  1.1D+00,  8.2D-01, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 3.058755D-01
+              MO Center=  3.8D-01,  5.5D-01, -1.5D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.135656  3 H  s                  9     -1.094874  1 C  pz         
-     6     -0.954122  1 C  s                  7     -0.576502  1 C  px         
-     8     -0.557359  1 C  py                15     -0.361807  2 F  s          
-    17      0.299008  2 F  py                24     -0.300114  5 H  s          
-    22     -0.296608  4 H  s                  5     -0.203766  1 C  pz         
+    22      1.983360  4 H  s                  6     -1.293563  1 C  s          
+     9      0.843779  1 C  pz                 7     -0.649090  1 C  px         
+     5      0.218404  1 C  pz                 3     -0.180078  1 C  px         
+     8     -0.155869  1 C  py         
 
- Vector   23  Occ=0.000000D+00  E= 7.319637D-01
-              MO Center=  3.6D-01, -1.6D+00,  2.4D-01, r^2= 2.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.293940D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.697506  6 Cl s                 34     -1.699184  6 Cl s          
-    32     -0.504018  6 Cl py                26     -0.381854  6 Cl s          
-    36      0.320220  6 Cl py                 8     -0.240819  1 C  py         
-    28      0.152347  6 Cl py         
+    30      1.857436  6 Cl s                 34     -1.712931  6 Cl s          
+    26     -0.443461  6 Cl s          
 
- Vector   24  Occ=0.000000D+00  E= 8.104464D-01
-              MO Center=  2.8D-01, -1.1D+00,  2.2D-01, r^2= 2.3D+00
+ Vector   24  Occ=0.000000D+00  E= 8.579456D-01
+              MO Center=  1.1D+00, -2.7D+00,  1.4D+00, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.046620  6 Cl pz                37     -0.961803  6 Cl pz         
-    31      0.447426  6 Cl px                35     -0.405770  6 Cl px         
-    29     -0.302263  6 Cl pz                36     -0.283158  6 Cl py         
-    32      0.256945  6 Cl py                19      0.226792  3 H  s          
-     9     -0.224153  1 C  pz                 5      0.179891  1 C  pz         
+    32      0.924076  6 Cl py                36     -0.854484  6 Cl py         
+    33     -0.565711  6 Cl pz                37      0.523089  6 Cl pz         
+    31     -0.447370  6 Cl px                35      0.413696  6 Cl px         
+     4     -0.273867  1 C  py                28     -0.268565  6 Cl py         
+     9     -0.250999  1 C  pz                 8      0.224952  1 C  py         
 
- Vector   25  Occ=0.000000D+00  E= 8.125982D-01
-              MO Center=  2.7D-01, -1.1D+00,  1.8D-01, r^2= 2.3D+00
+ Vector   25  Occ=0.000000D+00  E= 8.664007D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.045881  6 Cl px                35     -0.961286  6 Cl px         
-    33     -0.483812  6 Cl pz                37      0.445657  6 Cl pz         
-    27     -0.301991  6 Cl px                 7     -0.270591  1 C  px         
-    23     -0.204864  5 H  s                 21      0.189635  4 H  s          
-     3      0.175465  1 C  px                32      0.159716  6 Cl py         
+    31      0.929760  6 Cl px                35     -0.863695  6 Cl px         
+    33     -0.824481  6 Cl pz                37      0.765892  6 Cl pz         
+    27     -0.269828  6 Cl px                29      0.239275  6 Cl pz         
 
- Vector   26  Occ=0.000000D+00  E= 8.696786D-01
-              MO Center=  1.7D-01, -7.3D-01,  1.1D-01, r^2= 3.0D+00
+ Vector   26  Occ=0.000000D+00  E= 8.666729D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.504855  6 Cl py                34      1.294018  6 Cl s          
-    32     -1.002923  6 Cl py                 8      0.984725  1 C  py         
-    30     -0.865946  6 Cl s                 35     -0.333458  6 Cl px         
-     6     -0.323030  1 C  s                  4     -0.311142  1 C  py         
-    28      0.277445  6 Cl py                31      0.239657  6 Cl px         
+    32      0.766848  6 Cl py                33      0.719640  6 Cl pz         
+    36     -0.712455  6 Cl py                31      0.672544  6 Cl px         
+    37     -0.668594  6 Cl pz                35     -0.624838  6 Cl px         
+    28     -0.222539  6 Cl py                29     -0.208840  6 Cl pz         
+    27     -0.195173  6 Cl px         
 
- Vector   27  Occ=0.000000D+00  E= 9.602265D-01
-              MO Center=  6.4D-02,  4.1D-01,  1.6D-01, r^2= 2.6D+00
+ Vector   27  Occ=0.000000D+00  E= 9.023189D-01
+              MO Center= -3.0D-01,  2.6D-01, -4.7D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.265159  1 C  px                 9     -0.724478  1 C  pz         
-     3     -0.655495  1 C  px                35     -0.552892  6 Cl px         
-    23      0.477236  5 H  s                 21     -0.463403  4 H  s          
-     5      0.373684  1 C  pz                31      0.359398  6 Cl px         
-    37      0.321257  6 Cl pz                33     -0.210210  6 Cl pz         
+     9      0.998410  1 C  pz                 7     -0.903232  1 C  px         
+    21      0.596531  4 H  s                  3      0.582120  1 C  px         
+     5     -0.567839  1 C  pz                 6     -0.420971  1 C  s          
+    22      0.278744  4 H  s                 32      0.166257  6 Cl py         
+    31     -0.163101  6 Cl px                36     -0.157267  6 Cl py         
 
- Vector   28  Occ=0.000000D+00  E= 9.854130D-01
-              MO Center= -1.1D-01,  3.4D-01, -1.5D-01, r^2= 2.4D+00
+ Vector   28  Occ=0.000000D+00  E= 9.526845D-01
+              MO Center= -1.3D-01,  5.4D-02, -4.4D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.302315  1 C  pz                 7      0.726389  1 C  px         
-     5     -0.719119  1 C  pz                37     -0.547996  6 Cl pz         
-     3     -0.419310  1 C  px                19     -0.399324  3 H  s          
-    33      0.348374  6 Cl pz                21      0.325664  4 H  s          
-    23      0.311910  5 H  s                 35     -0.309022  6 Cl px         
+     4      0.916992  1 C  py                 8     -0.795690  1 C  py         
+     3     -0.439431  1 C  px                 7      0.405442  1 C  px         
+    32      0.285954  6 Cl py                36     -0.276790  6 Cl py         
+     5     -0.247519  1 C  pz                 9      0.209509  1 C  pz         
+    33     -0.199892  6 Cl pz                37      0.193453  6 Cl pz         
 
 
  center of mass
  --------------
- x =   0.62668855 y =   0.39379779 z =   1.10740819
+ x =   1.72134607 y =   0.27205057 z =   2.86973602
 
  moments of inertia (a.u.)
  ------------------
-         809.240516768801         -58.133423830031         -45.689439020277
-         -58.133423830031         162.574442591499        -244.255171003041
-         -45.689439020277        -244.255171003041         696.628397728975
+        3991.000668576808          35.232030832964        -191.799800732635
+          35.232030832964         548.969105384972        -500.633903430608
+        -191.799800732635        -500.633903430608        3674.479406087595
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.69   1.99  0.37  1.49  1.24  1.59
-    2 F    9     9.81   1.98  0.42  2.47  1.57  3.36
-    3 H    1     0.65   0.40  0.24
-    4 H    1     0.74   0.47  0.26
-    5 H    1     0.74   0.47  0.27
-    6 Cl  17    17.37   2.00  1.96  5.91  1.10  2.97  0.90  2.54
+    1 C    6     6.17   1.99  0.45  1.03  1.38  1.32
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.43   0.11  0.32
+    4 H    1     0.70   0.49  0.21
+    5 H    1     0.70   0.18  0.52
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -142435,19 +97562,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -1.492614      0.000000     20.315986
-     1   0 1 0     -2.362909      0.000000     14.977557
-     1   0 0 1     -3.030824      0.000000     36.227844
+     1   1 0 0     -5.100053      0.000000     55.806663
+     1   0 1 0     -2.746277      0.000000      9.214007
+     1   0 0 1     -9.974167      0.000000     92.149644
 
-     2   2 0 0    -21.094184      0.000000     27.801850
-     2   1 1 0     -4.905981      0.000000     35.001307
-     2   1 0 1     -4.045211      0.000000     44.402655
-     2   0 2 0    -41.621304      0.000000    331.496252
-     2   0 1 1    -13.184388      0.000000    129.886643
-     2   0 0 2    -28.964341      0.000000    108.399660
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -28.314647      0.000000    162.111134
+     2   1 1 0    -10.216465      0.000000     -5.759448
+     2   1 0 1    -16.639253      0.000000    261.615531
+     2   0 2 0   -167.300214      0.000000   1713.087021
+     2   0 1 1    -42.693793      0.000000    255.903160
+     2   0 0 2    -57.438652      0.000000    489.760808
 
                               NWChem Gradients Module
                               -----------------------
@@ -142464,42 +97588,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.125983   1.269239  -0.006336   -0.003066   0.002838  -0.005092
-   2 F       1.358952   4.838895   3.333722   -0.000380   0.006794   0.000455
-   3 H       0.704814   2.312966   1.626330    0.003829  -0.004097   0.005125
-   4 H       0.747149   1.682926  -1.797871    0.001907   0.001658  -0.000960
-   5 H      -2.160212   1.299246  -0.076198   -0.002111   0.000180   0.001382
-   6 Cl      0.561739  -2.440181   0.382947   -0.000179  -0.007372  -0.000909
+   1 C      -0.537158   0.756185  -1.223557    0.055329  -0.047061   0.018047
+   2 F       2.328226  11.068900   5.723672    0.000027   0.000063   0.000069
+   3 H       0.502836   4.206508   1.214777    0.011104   0.048105   0.022553
+   4 H       0.698846   1.035893  -2.826217   -0.007242   0.009608   0.005436
+   5 H      -3.726655  -0.191424  -3.380189   -0.059240  -0.010395  -0.046448
+   6 Cl      2.388268  -5.882010   3.115857    0.000022  -0.000320   0.000343
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     8
- neb: final energy  -595.65146587925847     
+ neb: final energy  -595.15329081567370     
  neb: running bead                     9
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.53262326    0.74655692   -1.22386435     2.000
+     2    2.69345659   12.52956470    6.46656657     1.720
+     3    0.62393330    4.70265672    1.47572812     1.300
+     4    0.65608123    1.07244153   -2.93986759     1.300
+     5   -4.04563616   -0.35817439   -3.89499349     1.300
+     6    2.62780257   -6.81011792    3.47111300     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     29,     0 )       0
+    4 (     15,     0 )       0
+    5 (     28,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      162
+ molecular surface =    168.933 angstrom**2
+ molecular volume  =    100.616 angstrom**3
+ G(cav/disp)       =      1.705 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -142508,31 +97658,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.12799109    1.27675005   -0.00756031     2.000
-     2    1.77391317    4.57500632    3.96894467     1.720
-     3    0.68993117    2.31074356    1.60467223     1.300
-     4    0.73246003    1.67950398   -1.80436093     1.300
-     5   -2.15903781    1.30384132   -0.09190636     1.300
-     6    0.61812209   -2.33602598    0.47384518     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   190 )     190
-    2 (     29,   494 )     494
-    3 (      0,     0 )       0
-    4 (     11,   169 )     169
-    5 (     16,   161 )     161
-    6 (     28,   459 )     459
- number of -cosmo- surface points =      104
- molecular surface =     92.443 angstrom**2
- molecular volume  =     57.027 angstrom**3
- G(cav/disp)       =      1.322 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -142568,7 +97693,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at     311.5s
+ Forming initial guess at     306.9s
 
 
  Loading old vectors from job with title :
@@ -142576,7 +97701,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     311.5s
+ Starting SCF solution at     306.9s
 
 
 
@@ -142589,290 +97714,276 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 104
-rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 104
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.818D+04 #integrals = 1.771D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6524213978  6.49D-03  2.44D-03    305.7
-                 2     -595.6524265793  2.57D-04  2.18D-04    305.8
-                 3     -595.6524272807  5.00D-05  4.20D-05    305.9
-                 4     -595.6524269069  7.12D-06  5.46D-06    305.9
-                 5     -595.6524269586  1.21D-06  7.23D-07    306.0
-                 6     -595.6524269980  2.72D-07  1.15D-07    306.1
+                 1     -595.0884614564  3.84D-03  1.29D-03    306.9
+                 2     -595.0884637262  1.51D-04  1.19D-04    307.1
+                 3     -595.0884637574  1.23D-04  8.56D-05    307.5
+                 4     -595.0884637690  6.39D-05  4.64D-05    307.9
+                 5     -595.0884637716  4.29D-05  3.77D-05    308.2
+                 6     -595.0884637777  2.70D-05  1.78D-05    308.5
+                 7     -595.0884637796  1.53D-05  1.29D-05    308.7
+                 8     -595.0884637775  1.26D-05  8.20D-06    309.0
+                 9     -595.0884637761  7.29D-06  5.71D-06    309.2
+                10     -595.0884637926  6.22D-06  3.70D-06    309.5
+                11     -595.0884637690  3.63D-06  2.58D-06    309.7
+                12     -595.0884637659  3.24D-06  1.63D-06    309.9
+                13     -595.0884637749  1.76D-06  1.41D-06    310.1
+                14     -595.0884637890  9.06D-07  6.72D-07    310.3
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6524269980
- (electrostatic) solvation energy =       595.6524269980 (******** kcal/mol)
+                 sol phase energy =      -595.0884637890
+ (electrostatic) solvation energy =       595.0884637890 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.652426997998
-      One-electron energy =  -1005.302766990752
-      Two-electron energy =    320.482566966495
- Nuclear repulsion energy =     82.706393539358
-             COSMO energy =      6.461379486900
+         Total SCF energy =   -595.088463788956
+      One-electron energy =   -910.301788187425
+      Two-electron energy =    274.343038395097
+ Nuclear repulsion energy =     34.791032237236
+             COSMO energy =      6.079253766136
 
-        Time for solution =      0.5s
+        Time for solution =      3.4s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0758
-    2  -25.8135
-    3  -11.2183
-    4  -10.4685
-    5   -7.9323
-    6   -7.9290
-    7   -7.9290
-    8   -1.2384
-    9   -1.0826
-   10   -0.9077
-   11   -0.6005
-   12   -0.5953
-   13   -0.4851
-   14   -0.4337
-   15   -0.4325
-   16   -0.3486
-   17   -0.3485
-   18   -0.3295
-   19    0.1660
-   20    0.3092
-   21    0.3442
-   22    0.4626
-   23    0.7303
-   24    0.8090
-   25    0.8097
-   26    0.8643
-   27    0.9546
-   28    0.9782
+    1 -103.9778
+    2  -25.7454
+    3  -11.3588
+    4  -10.3674
+    5   -7.8304
+    6   -7.8303
+    7   -7.8303
+    8   -1.1934
+    9   -0.9463
+   10   -0.8769
+   11   -0.4991
+   12   -0.3685
+   13   -0.3684
+   14   -0.3684
+   15   -0.3393
+   16   -0.3023
+   17   -0.3023
+   18   -0.3023
+   19   -0.1122
+   20    0.0125
+   21    0.0363
+   22    0.2923
+   23    0.7299
+   24    0.8656
+   25    0.8667
+   26    0.8667
+   27    0.9199
+   28    0.9230
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.238403D+00
-              MO Center=  9.4D-01,  2.4D+00,  2.1D+00, r^2= 3.8D-01
+ Vector    8  Occ=2.000000D+00  E=-1.193437D+00
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 3.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.826087  2 F  s                 10     -0.253046  2 F  s          
-    11      0.230063  2 F  s          
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.082641D+00
-              MO Center=  2.2D-01, -7.3D-01,  1.7D-01, r^2= 1.3D+00
+ Vector    9  Occ=2.000000D+00  E=-9.463074D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 8.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.509093  6 Cl s                 34      0.411837  6 Cl s          
-    26     -0.405319  6 Cl s                  6      0.311925  1 C  s          
+    34      0.565311  6 Cl s                 30      0.554589  6 Cl s          
+    26     -0.465338  6 Cl s          
 
- Vector   10  Occ=2.000000D+00  E=-9.077334D-01
-              MO Center= -7.8D-03,  2.8D-01,  1.3D-02, r^2= 2.0D+00
+ Vector   10  Occ=2.000000D+00  E=-8.769266D-01
+              MO Center= -4.3D-02,  4.7D-01, -1.0D+00, r^2= 8.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.591604  1 C  s                 34     -0.332095  6 Cl s          
-    30     -0.284029  6 Cl s                 26      0.235695  6 Cl s          
-     1     -0.185665  1 C  s                  2      0.182853  1 C  s          
+     6      0.602850  1 C  s                  2      0.247149  1 C  s          
+    21      0.224446  4 H  s                  1     -0.206325  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.004513D-01
-              MO Center= -1.6D-01,  5.9D-01, -1.9D-01, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-4.990837D-01
+              MO Center= -3.5D-01,  4.2D-01, -5.5D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.321234  1 C  px                 7      0.260650  1 C  px         
-    21      0.217967  4 H  s                 23     -0.211965  5 H  s          
-     5     -0.201129  1 C  pz                 9     -0.164374  1 C  pz         
-    22      0.163006  4 H  s                 24     -0.159189  5 H  s          
+     6      0.498500  1 C  s                  5      0.348480  1 C  pz         
+     9      0.297088  1 C  pz                 3     -0.227311  1 C  px         
+    21     -0.217667  4 H  s                 22     -0.215459  4 H  s          
+     7     -0.190968  1 C  px         
 
- Vector   12  Occ=2.000000D+00  E=-5.952787D-01
-              MO Center=  5.9D-02,  7.4D-01,  2.4D-01, r^2= 1.6D+00
+ Vector   12  Occ=2.000000D+00  E=-3.684629D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.318362  1 C  pz                 9      0.283746  1 C  pz         
-    19      0.230482  3 H  s                  3      0.186632  1 C  px         
-     7      0.165314  1 C  px         
+    36      0.488913  6 Cl py                32      0.463378  6 Cl py         
+    37     -0.309807  6 Cl pz                33     -0.293627  6 Cl pz         
+    28     -0.221746  6 Cl py         
 
- Vector   13  Occ=2.000000D+00  E=-4.850842D-01
-              MO Center=  2.2D-01, -6.8D-01,  1.9D-01, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.684460D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.481039  6 Cl py                36      0.371850  6 Cl py         
-     8     -0.236716  1 C  py                 4     -0.225557  1 C  py         
-    28     -0.226678  6 Cl py         
+    35      0.411577  6 Cl px                31      0.390160  6 Cl px         
+    37     -0.371658  6 Cl pz                33     -0.352327  6 Cl pz         
+    27     -0.186700  6 Cl px                36     -0.178859  6 Cl py         
+    32     -0.169545  6 Cl py                29      0.168595  6 Cl pz         
 
- Vector   14  Occ=2.000000D+00  E=-4.337130D-01
-              MO Center=  3.3D-01, -1.0D+00,  2.9D-01, r^2= 1.9D+00
+ Vector   14  Occ=2.000000D+00  E=-3.684439D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.498902  6 Cl pz                37      0.457681  6 Cl pz         
-    31      0.272832  6 Cl px                35      0.250234  6 Cl px         
-    29     -0.231194  6 Cl pz         
+    35      0.406930  6 Cl px                31      0.385761  6 Cl px         
+    37      0.324678  6 Cl pz                33      0.307786  6 Cl pz         
+    36      0.261731  6 Cl py                32      0.248125  6 Cl py         
+    27     -0.184595  6 Cl px         
 
- Vector   15  Occ=2.000000D+00  E=-4.325048D-01
-              MO Center=  2.9D-01, -1.1D+00,  2.1D-01, r^2= 1.5D+00
+ Vector   15  Occ=2.000000D+00  E=-3.392755D-01
+              MO Center= -1.1D+00,  3.3D-01, -1.2D+00, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.501940  6 Cl px                35      0.461413  6 Cl px         
-    33     -0.287326  6 Cl pz                37     -0.264127  6 Cl pz         
-    27     -0.232551  6 Cl px         
+    24      0.492147  5 H  s                  7     -0.275748  1 C  px         
+     9     -0.237097  1 C  pz                20     -0.202933  3 H  s          
+     3     -0.191694  1 C  px                23      0.189753  5 H  s          
+     8     -0.176801  1 C  py                 5     -0.162306  1 C  pz         
 
- Vector   16  Occ=2.000000D+00  E=-3.485521D-01
-              MO Center=  9.4D-01,  2.4D+00,  2.1D+00, r^2= 4.3D-01
+ Vector   16  Occ=2.000000D+00  E=-3.023294D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.596149  2 F  px                12      0.473632  2 F  px         
-    18     -0.242360  2 F  pz                14     -0.192813  2 F  pz         
+    17      0.514302  2 F  py                13      0.397098  2 F  py         
+    18      0.369398  2 F  pz                14      0.285217  2 F  pz         
+    16      0.156571  2 F  px         
 
- Vector   17  Occ=2.000000D+00  E=-3.484640D-01
-              MO Center=  9.4D-01,  2.4D+00,  2.1D+00, r^2= 4.3D-01
+ Vector   17  Occ=2.000000D+00  E=-3.023210D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.485860  2 F  py                18     -0.399759  2 F  pz         
-    13      0.386845  2 F  py                14     -0.316823  2 F  pz         
+    18      0.488905  2 F  pz                14      0.377494  2 F  pz         
+    16     -0.357354  2 F  px                12     -0.275921  2 F  px         
+    17     -0.242366  2 F  py                13     -0.187136  2 F  py         
 
- Vector   18  Occ=2.000000D+00  E=-3.295308D-01
-              MO Center=  8.5D-01,  2.2D+00,  1.9D+00, r^2= 1.3D+00
+ Vector   18  Occ=2.000000D+00  E=-3.023209D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.404583  2 F  pz                17      0.382179  2 F  py         
-    14      0.330385  2 F  pz                20     -0.317389  3 H  s          
-    13      0.311554  2 F  py                 6      0.308577  1 C  s          
-     9      0.213008  1 C  pz                16      0.184213  2 F  px         
-    12      0.150515  2 F  px         
+    16      0.522738  2 F  px                12      0.403617  2 F  px         
+    17     -0.319729  2 F  py                13     -0.246870  2 F  py         
+    18      0.223584  2 F  pz                14      0.172634  2 F  pz         
 
- Vector   19  Occ=0.000000D+00  E= 1.659862D-01
-              MO Center=  7.4D-02, -3.6D-02,  8.2D-02, r^2= 2.5D+00
+ Vector   19  Occ=0.000000D+00  E=-1.122090D-01
+              MO Center= -1.5D-01,  1.9D+00,  1.9D-01, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.879737  1 C  py                 6     -0.790663  1 C  s          
-    36      0.763957  6 Cl py                34      0.468297  6 Cl s          
-     4      0.343121  1 C  py                32      0.303659  6 Cl py         
-     7     -0.160670  1 C  px                35     -0.156867  6 Cl px         
+    20      0.647672  3 H  s                 24      0.343124  5 H  s          
+    19      0.297991  3 H  s                  6     -0.171365  1 C  s          
 
- Vector   20  Occ=0.000000D+00  E= 3.091722D-01
-              MO Center= -3.7D-01,  7.8D-01, -4.7D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 1.250989D-02
+              MO Center= -8.5D-01,  4.2D-01, -9.8D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.958690  1 C  s                 24     -1.376985  5 H  s          
-    22     -1.356744  4 H  s                  9     -0.641693  1 C  pz         
-     7     -0.426219  1 C  px                 8      0.264636  1 C  py         
-    20     -0.186045  3 H  s                 30      0.176916  6 Cl s          
+    24      0.530175  5 H  s                  7      0.384173  1 C  px         
+     9      0.298642  1 C  pz                20     -0.276734  3 H  s          
+     3      0.268250  1 C  px                 8      0.269299  1 C  py         
+     5      0.206551  1 C  pz                 4      0.186180  1 C  py         
+    23      0.171886  5 H  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.441863D-01
-              MO Center= -3.5D-01,  7.7D-01, -4.8D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.634341D-02
+              MO Center= -2.9D-01,  4.3D-01, -6.3D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.520376  4 H  s                 24     -1.500569  5 H  s          
-     7     -1.238846  1 C  px                 9      0.740751  1 C  pz         
-     3     -0.244346  1 C  px                 8     -0.163764  1 C  py         
+     8      0.608851  1 C  py                 4      0.367187  1 C  py         
+     7     -0.328268  1 C  px                 3     -0.201701  1 C  px         
 
- Vector   22  Occ=0.000000D+00  E= 4.626245D-01
-              MO Center=  3.5D-01,  1.2D+00,  8.1D-01, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 2.923163D-01
+              MO Center=  3.3D-01,  5.6D-01, -1.5D+00, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.056265  3 H  s                  9     -1.084594  1 C  pz         
-     6     -0.915563  1 C  s                  7     -0.570841  1 C  px         
-     8     -0.533468  1 C  py                22     -0.315237  4 H  s          
-    24     -0.314472  5 H  s                 15     -0.270659  2 F  s          
-     5     -0.211053  1 C  pz                17      0.207100  2 F  py         
+    22      1.865757  4 H  s                  6     -1.186775  1 C  s          
+     9      0.834242  1 C  pz                 7     -0.580204  1 C  px         
+     5      0.238946  1 C  pz                 3     -0.172439  1 C  px         
+     8     -0.164312  1 C  py         
 
- Vector   23  Occ=0.000000D+00  E= 7.303303D-01
-              MO Center=  4.0D-01, -1.6D+00,  3.0D-01, r^2= 2.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.299269D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34     -1.716966  6 Cl s                 30      1.696807  6 Cl s          
-    32     -0.504337  6 Cl py                26     -0.379556  6 Cl s          
-    36      0.304918  6 Cl py                 8     -0.260444  1 C  py         
-    28      0.152644  6 Cl py         
+    30      1.861613  6 Cl s                 34     -1.716914  6 Cl s          
+    26     -0.444418  6 Cl s          
 
- Vector   24  Occ=0.000000D+00  E= 8.089930D-01
-              MO Center=  3.0D-01, -1.0D+00,  2.6D-01, r^2= 2.3D+00
+ Vector   24  Occ=0.000000D+00  E= 8.655799D-01
+              MO Center=  1.4D+00, -3.5D+00,  1.8D+00, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.009363  6 Cl pz                37     -0.931142  6 Cl pz         
-    31      0.515035  6 Cl px                35     -0.469938  6 Cl px         
-    36     -0.321024  6 Cl py                32      0.303434  6 Cl py         
-    29     -0.291014  6 Cl pz                19      0.218984  3 H  s          
-     9     -0.208259  1 C  pz                 5      0.157879  1 C  pz         
+    32      0.994752  6 Cl py                36     -0.923633  6 Cl py         
+    33     -0.596928  6 Cl pz                37      0.554250  6 Cl pz         
+    31     -0.433597  6 Cl px                35      0.402600  6 Cl px         
+    28     -0.288734  6 Cl py                29      0.173263  6 Cl pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.096573D-01
-              MO Center=  2.9D-01, -1.0D+00,  2.3D-01, r^2= 2.3D+00
+ Vector   25  Occ=0.000000D+00  E= 8.666607D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.013110  6 Cl px                35     -0.935013  6 Cl px         
-    33     -0.558889  6 Cl pz                37      0.516416  6 Cl pz         
-    27     -0.292139  6 Cl px                 7     -0.249397  1 C  px         
-    23     -0.197888  5 H  s                 21      0.193323  4 H  s          
-     3      0.165359  1 C  px                29      0.161157  6 Cl pz         
+    31      0.910440  6 Cl px                33     -0.847175  6 Cl pz         
+    35     -0.845796  6 Cl px                37      0.787021  6 Cl pz         
+    27     -0.264217  6 Cl px                29      0.245857  6 Cl pz         
 
- Vector   26  Occ=0.000000D+00  E= 8.642544D-01
-              MO Center=  2.1D-01, -7.3D-01,  1.6D-01, r^2= 2.9D+00
+ Vector   26  Occ=0.000000D+00  E= 8.666746D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.522497  6 Cl py                34      1.342575  6 Cl s          
-     8      0.999471  1 C  py                32     -0.996192  6 Cl py         
-    30     -0.877388  6 Cl s                 35     -0.366958  6 Cl px         
-     6     -0.351097  1 C  s                  4     -0.306438  1 C  py         
-    37     -0.279663  6 Cl pz                28      0.276236  6 Cl py         
+    31      0.733927  6 Cl px                32      0.735671  6 Cl py         
+    33      0.692324  6 Cl pz                35     -0.681821  6 Cl px         
+    36     -0.683440  6 Cl py                37     -0.643172  6 Cl pz         
+    27     -0.212991  6 Cl px                28     -0.213498  6 Cl py         
+    29     -0.200918  6 Cl pz         
 
- Vector   27  Occ=0.000000D+00  E= 9.546040D-01
-              MO Center=  6.6D-02,  4.3D-01,  1.6D-01, r^2= 2.6D+00
+ Vector   27  Occ=0.000000D+00  E= 9.198970D-01
+              MO Center= -4.0D-01,  4.3D-01, -4.0D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.265085  1 C  px                 9     -0.730357  1 C  pz         
-     3     -0.655270  1 C  px                35     -0.556904  6 Cl px         
-    23      0.474831  5 H  s                 21     -0.467129  4 H  s          
-     5      0.377180  1 C  pz                31      0.350546  6 Cl px         
-    37      0.323269  6 Cl pz                33     -0.203717  6 Cl pz         
+     9      1.081130  1 C  pz                 7     -0.740570  1 C  px         
+     5     -0.732296  1 C  pz                 3      0.495900  1 C  px         
+    21      0.493638  4 H  s                  6     -0.296829  1 C  s          
+    22      0.266529  4 H  s                 19     -0.227740  3 H  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.781963D-01
-              MO Center= -1.1D-01,  3.6D-01, -1.3D-01, r^2= 2.4D+00
+ Vector   28  Occ=0.000000D+00  E= 9.229899D-01
+              MO Center= -8.0D-02,  1.0D+00, -2.7D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.340317  1 C  pz                 7      0.744302  1 C  px         
-     5     -0.716011  1 C  pz                37     -0.538867  6 Cl pz         
-    19     -0.436264  3 H  s                  3     -0.408976  1 C  px         
-    33      0.325272  6 Cl pz                21      0.314404  4 H  s          
-    23      0.303783  5 H  s                 35     -0.296909  6 Cl px         
+     4      0.860484  1 C  py                 8     -0.741142  1 C  py         
+    19      0.630535  3 H  s                 20     -0.429161  3 H  s          
+     7     -0.315906  1 C  px                21      0.250774  4 H  s          
+     3      0.220291  1 C  px                 6     -0.168620  1 C  s          
 
 
  center of mass
  --------------
- x =   0.76877329 y =   0.37521238 z =   1.32755264
+ x =   1.94060662 y =   0.20753057 z =   3.24895568
 
  moments of inertia (a.u.)
  ------------------
-         799.681586826188         -81.839289010722         -73.585977374488
-         -81.839289010722         229.705606930448        -272.345404263508
-         -73.585977374488        -272.345404263508         646.545641418233
+        5163.322604235980          12.065195637079        -237.572589672239
+          12.065195637079         671.905255858649        -660.435526888922
+        -237.572589672239        -660.435526888922        4771.836581946904
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.71   1.99  0.37  1.51  1.24  1.60
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.38
-    3 H    1     0.68   0.42  0.26
-    4 H    1     0.73   0.47  0.26
-    5 H    1     0.73   0.47  0.26
-    6 Cl  17    17.32   2.00  1.96  5.91  1.10  2.97  0.89  2.48
+    1 C    6     6.10   1.99  0.48  0.97  1.41  1.24
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.22   0.05  0.17
+    4 H    1     0.72   0.47  0.25
+    5 H    1     0.96   0.21  0.75
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -142881,19 +97992,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -1.906237      0.000000     24.968701
-     1   0 1 0     -2.441609      0.000000     14.417204
-     1   0 0 1     -3.724114      0.000000     43.438913
+     1   1 0 0     -4.667129      0.000000     62.952392
+     1   0 1 0     -1.892836      0.000000      6.890343
+     1   0 0 1     -9.945931      0.000000    104.505701
 
-     2   2 0 0    -22.193050      0.000000     40.588422
-     2   1 1 0     -6.447708      0.000000     47.522743
-     2   1 0 1     -6.346990      0.000000     68.333996
-     2   0 2 0    -39.591881      0.000000    300.786257
-     2   0 1 1    -15.333885      0.000000    145.103781
-     2   0 0 2    -33.186864      0.000000    151.429174
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -34.529226      0.000000    201.572296
+     2   1 1 0    -13.480731      0.000000      2.205571
+     2   1 0 1    -24.907106      0.000000    330.481384
+     2   0 2 0   -206.537417      0.000000   2228.068410
+     2   0 1 1    -52.759239      0.000000    327.051654
+     2   0 0 2    -70.548231      0.000000    616.153615
 
                               NWChem Gradients Module
                               -----------------------
@@ -142910,168 +98018,222 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.127991   1.276750  -0.007560   -0.002008  -0.001551  -0.004344
-   2 F       1.773913   4.575006   3.968945    0.002346   0.007743   0.006276
-   3 H       0.689931   2.310744   1.604672    0.001064  -0.002509   0.000599
-   4 H       0.732460   1.679504  -1.804361    0.000532   0.000186  -0.000967
-   5 H      -2.159038   1.303841  -0.091906   -0.001305  -0.000126   0.000073
-   6 Cl      0.618122  -2.336026   0.473845   -0.000629  -0.003743  -0.001637
+   1 C      -0.532623   0.746557  -1.223864    0.040995  -0.011879   0.042870
+   2 F       2.693457  12.529565   6.466567    0.000025   0.000067   0.000062
+   3 H       0.623933   4.702657   1.475728    0.003726   0.017775   0.008384
+   4 H       0.656081   1.072442  -2.939868    0.004308   0.005793  -0.012029
+   5 H      -4.045636  -0.358174  -3.894993   -0.049073  -0.011651  -0.039369
+   6 Cl      2.627803  -6.810118   3.471113    0.000019  -0.000105   0.000082
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.39   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.39   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     9
- neb: final energy  -595.65242699799774     
- neb: sum0a,sum0b,sum0,sum0_old=   2.8432476098862920E-002   1.9768332635531325E-002   1.9768332635531325E-002   2.8432476098862920E-002                    1 T  0.10000000000000002     
- neb: imax,Gmax=                  114   5.2188787693936547E-002
+ neb: final energy  -595.08846378895578     
+ neb: sum0a,sum0b,sum0,sum0_old=  0.74017854581829179       0.55685052164207316       0.55685052164207316       0.74017854581829179                         1 T  0.10000000000000002     
+ neb: imax,Gmax=                   35  0.30151379077048751     
 
- neb: Path Energy #                    3
+ neb: Path Energy #                    1
  neb: ----------------------------
- neb:                     1  -595.76264208007558     
- neb:                     2  -595.75845404524841     
- neb:                     3  -595.73648746673291     
- neb:                     4  -595.68607664024773     
- neb:                     5  -595.64526733461071     
- neb:                     6  -595.63984260487825     
- neb:                     7  -595.64664148744691     
- neb:                     8  -595.65146587925847     
- neb:                     9  -595.65242699799774     
- neb:                    10  -595.64653344787507     
+ neb:                     1  -595.65115723259021     
+ neb:                     2  -595.42131920554471     
+ neb:                     3  -595.57237337580762     
+ neb:                     4  -595.56255929843394     
+ neb:                     5  -595.50332732825359     
+ neb:                     6  -595.35552751156956     
+ neb:                     7  -595.23960840795439     
+ neb:                     8  -595.15329081567370     
+ neb:                     9  -595.08846378895578     
+ neb:                    10  -595.04783025341237     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.595E+03                                                                           *
+ neb:   :                                                                                  *
+ neb:   :                                                                                   
+ neb:   :                                                                          *        
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                 *                 
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                       *                           
+ neb:   :                                                                                   
+ neb:   :                 *                                                                 
+ neb:   :                                                                                   
+ neb:   :                                              *                                    
+ neb:   :                                                                                   
+ neb:   :                                    *                                              
+ neb:   :                           *                                                       
+ neb:   :                                                                                   
+ neb: -0.596E+03 *                                                                          
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.550E+01                            0.100E+02
+ neb:                                            Path
 
-
- XYZ FILE for bead_list:bead_list                                         
+ XYZ FILE for bead_list:bead                                              
  ------------------------------------------
                     6
- energy=  -595.76264208007558     
-C          -0.129967    1.217025    0.011417
-F          -0.349175    2.621331   -0.010145
-H           0.429645    0.964579    0.895286
-H           0.422060    0.933614   -0.867230
-H          -1.081276    0.715716    0.024032
-Cl          0.244232   -1.971061   -0.001723
+energy=   -595.651157
+C          -0.242172    0.528714   -0.336648
+F           0.328794    2.985738    1.251552
+H           0.032035    1.308003    0.323185
+H           0.261046    0.507589   -1.282406
+H          -1.287512    0.305184   -0.406538
+Cl          0.443329   -1.154023    0.502493
                     6
- energy=  -595.75845404524841     
-C          -0.129169    1.212715    0.016679
-F          -0.228476    2.626159    0.188873
-H           0.431402    0.939341    0.887517
-H           0.407504    0.934331   -0.886911
-H          -1.093880    0.723156   -0.006243
-Cl          0.312002   -1.807050    0.158019
+energy=   -595.421319
+C          -0.261542    0.554743   -0.378193
+F           0.002702    2.281081    0.842777
+H           0.107208    1.088738    0.255663
+H           0.282805    0.508796   -1.205741
+H          -1.140971    0.401466   -0.107034
+Cl          0.312459   -0.703164    0.365891
                     6
- energy=  -595.73648746673291     
-C          -0.113699    1.183592    0.023855
-F          -0.078248    2.632698    0.456873
-H           0.424853    0.927071    0.886552
-H           0.397638    0.938403   -0.915731
-H          -1.117119    0.724262   -0.023300
-Cl          0.329030   -1.675328    0.188879
+energy=   -595.572373
+C          -0.331801    0.528023   -0.644916
+F           0.233669    2.502166    1.421118
+H          -0.083792    1.368751   -0.038474
+H           0.430305    0.510137   -1.314662
+H          -1.182011    0.384357   -0.056430
+Cl          0.397581   -0.959691    0.629371
                     6
- energy=  -595.68607664024773     
-C          -0.106485    1.056259    0.012650
-F           0.056272    2.681729    0.696584
-H           0.428520    0.988246    0.902171
-H           0.408304    0.921621   -0.936797
-H          -1.136312    0.706703   -0.026960
-Cl          0.319733   -1.603410    0.183331
+energy=   -595.562559
+C          -0.310655    0.496125   -0.617011
+F           0.583015    3.212134    1.779826
+H          -0.154122    1.473025    0.047242
+H           0.420233    0.523599   -1.416189
+H          -1.413930    0.376873   -0.376740
+Cl          0.530636   -1.416155    0.804039
                     6
- energy=  -595.64526733461071     
-C          -0.091815    0.895596   -0.001527
-F           0.174645    2.735141    0.911971
-H           0.414779    1.079863    0.899286
-H           0.414126    0.910215   -0.949332
-H          -1.147286    0.695065   -0.029473
-Cl          0.309224   -1.531381    0.176903
+energy=   -595.503327
+C          -0.274198    0.471520   -0.544838
+F           0.534822    3.935591    1.836183
+H          -0.014884    1.588380    0.220486
+H           0.397064    0.526174   -1.432615
+H          -1.439550    0.210062   -1.022287
+Cl          0.522137   -1.615367    0.788473
                     6
- energy=  -595.63984260487825     
-C          -0.075409    0.760276   -0.006203
-F           0.317881    2.739276    1.156521
-H           0.394529    1.166276    0.884707
-H           0.412916    0.903609   -0.952200
-H          -1.147766    0.690820   -0.031940
-Cl          0.298697   -1.438129    0.170123
+energy=   -595.355528
+C          -0.305404    0.458705   -0.636187
+F           0.833219    4.536192    2.174075
+H           0.120718    1.806581    0.326400
+H           0.398344    0.526302   -1.434075
+H          -1.635671   -0.031162   -1.239479
+Cl          0.801449   -2.124969    0.921845
                     6
- energy=  -595.64664148744691     
-C          -0.069658    0.692152   -0.005751
-F           0.505502    2.677063    1.445261
-H           0.380433    1.213196    0.869489
-H           0.402828    0.893110   -0.952144
-H          -1.147118    0.688383   -0.033831
-Cl          0.288659   -1.355825    0.177439
+energy=   -595.239608
+C          -0.287480    0.408834   -0.646701
+F           1.017423    5.199451    2.596158
+H           0.196788    2.007880    0.498403
+H           0.396903    0.526599   -1.438372
+H          -1.799865   -0.041296   -1.503899
+Cl          1.055060   -2.623731    1.289260
                     6
- energy=  -595.65146587925847     
-C          -0.066667    0.671652   -0.003353
-F           0.719126    2.560632    1.764129
-H           0.372971    1.223968    0.860617
-H           0.395374    0.890566   -0.951392
-H          -1.143134    0.687531   -0.040322
-Cl          0.297259   -1.291287    0.202647
+energy=   -595.153291
+C          -0.284252    0.400156   -0.647478
+F           1.232044    5.857407    3.028836
+H           0.266089    2.225987    0.642832
+H           0.369813    0.548171   -1.495569
+H          -1.972060   -0.101297   -1.788718
+Cl          1.263816   -3.112625    1.648840
                     6
- energy=  -595.65242699799774     
-C          -0.067730    0.675627   -0.004001
-F           0.938714    2.420988    2.100274
-H           0.365096    1.222792    0.849156
-H           0.387601    0.888755   -0.954826
-H          -1.142513    0.689963   -0.048635
-Cl          0.327096   -1.236171    0.250748
+energy=   -595.088464
+C          -0.281852    0.395061   -0.647641
+F           1.425315    6.630357    3.421958
+H           0.330171    2.488538    0.780921
+H           0.347183    0.567511   -1.555710
+H          -2.140858   -0.189538   -2.061141
+Cl          1.390573   -3.603758    1.836833
                     6
- energy=  -595.64653344787507     
-C          -0.070309    0.672750   -0.008802
-F           1.170357    2.324796    2.451155
-H           0.361034    1.219690    0.837745
-H           0.388108    0.888905   -0.955178
-H          -1.143740    0.692089   -0.050320
-Cl          0.362171   -1.189840    0.319491
+energy=   -595.047830
+C          -0.278489    0.392031   -0.644219
+F           1.618810    7.399685    3.810026
+H           0.393519    2.748464    0.912445
+H           0.325709    0.588209   -1.628685
+H          -2.315267   -0.279580   -2.341241
+Cl          1.521820   -4.094653    2.013293
 
-      
-     NEB Method
-     algorithm      =         3 (QN Fixed Point - Damped Verlet)
-     maxiter        =        10
-     nbeads         =        10
-     nhist          =        10
-     natoms         =         6
-     stepsize       = 0.100E+00
-     trust          = 0.100E+00
-     kbeads         = 0.100E+01
-     Gmax tolerance = 0.450E-03
-     Grms tolerance = 0.300E-03
-     Xmax tolerance = 0.180E-03
-     Xrms tolerance = 0.120E-03
-      
+@neb  
+@neb NEB Method
+@neb algorithm      =         3 (QN Fixed Point - Damped Verlet)
+@neb maxiter        =        10
+@neb nbeads         =        10
+@neb nhist          =        10
+@neb natoms         =         6
+@neb system type    =         0
+@neb stepsize       = 0.100E+00
+@neb trust          = 0.100E+00
+@neb kbeads         = 0.100E+01
+@neb Gmax tolerance = 0.450E-03
+@neb Grms tolerance = 0.300E-03
+@neb Xmax tolerance = 0.180E-03
+@neb Xrms tolerance = 0.120E-03
+@neb First Replica  = frozen
+@neb Last Replica   = frozen
+@neb  
 
-     Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
-     ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb    3    -595.677317    -595.645267    -595.762642    -595.639843  0.05219  0.01048  0.00709  0.03376    312.5
+@neb Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
+@neb ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
+@neb    1    -595.354660    -595.503327    -595.651157    -595.047830  0.30151  0.05562  0.00641  0.00020    310.8
                                                                     
 
- it,converged=                    3 F
- neb: iteration #                    4
+ it,converged=                    1 F
+ neb: iteration #                    2
  neb: using fixed point
- neb: |<s|s>|,<g|s>=   7.0554194532765485E-002   9.6046536616280542E-002
+ neb: |<s|s>|,<g|s>=  0.11494404603849033       0.77294936117297519     
  neb: taking fixed point step, running internal beads
  neb: running bead                     2
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.48992189    1.04611482   -0.71529442     2.000
+     2    0.00171955    4.33441719    1.58251434     1.720
+     3    0.21599673    2.07223751    0.50826591     1.300
+     4    0.52650304    0.96702524   -2.29431303     1.300
+     5   -2.18445045    0.76234579   -0.21755765     1.300
+     6    0.60920142   -1.37691459    0.70259914     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     17,     0 )       0
+    2 (     24,     0 )       0
+    3 (      4,     0 )       0
+    4 (     13,     0 )       0
+    5 (     12,     0 )       0
+    6 (     24,     0 )       0
+ number of -cosmo- surface points =       94
+ molecular surface =     88.929 angstrom**2
+ molecular volume  =     55.199 angstrom**3
+ G(cav/disp)       =      1.305 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -143080,31 +98242,6 @@ Cl          0.362171   -1.189840    0.319491
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.23971054    2.29202214    0.03602887     2.000
-     2   -0.43281287    4.96245005    0.35591021     1.720
-     3    0.81680166    1.76711651    1.67690385     1.300
-     4    0.76904866    1.77157478   -1.67375197     1.300
-     5   -2.06753591    1.37171684   -0.01027747     1.300
-     6    0.59072381   -3.41464499    0.29994307     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   174 )     174
-    2 (     23,   359 )     359
-    3 (     10,   131 )     131
-    4 (     10,   145 )     145
-    5 (     14,   138 )     138
-    6 (     28,   508 )     508
- number of -cosmo- surface points =      105
- molecular surface =     90.175 angstrom**2
- molecular volume  =     55.664 angstrom**3
- G(cav/disp)       =      1.311 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -143140,7 +98277,7 @@ Cl          0.362171   -1.189840    0.319491
 
 
 
- Forming initial guess at     312.6s
+ Forming initial guess at     311.2s
 
 
  Loading old vectors from job with title :
@@ -143148,7 +98285,7 @@ Cl          0.362171   -1.189840    0.319491
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     312.6s
+ Starting SCF solution at     311.2s
 
 
 
@@ -143162,281 +98299,286 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.820D+04 #integrals = 1.682D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.7594699570  1.44D-02  3.55D-03    306.7
-                 2     -595.7594366971  4.09D-03  1.05D-03    306.9
-                 3     -595.7594358517  3.47D-04  1.21D-04    306.9
-                 4     -595.7594350101  5.53D-05  1.94D-05    307.0
-                 5     -595.7594349872  6.82D-06  2.53D-06    307.1
-                 6     -595.7594350430  5.66D-07  1.94D-07    307.2
+                 1     -595.4502962992  1.14D-01  3.03D-02    311.2
+                 2     -595.4508021222  5.69D-03  2.61D-03    311.4
+                 3     -595.4508067885  4.97D-04  3.42D-04    311.5
+                 4     -595.4508068420  7.96D-05  5.44D-05    311.8
+                 5     -595.4508068432  1.28D-05  8.67D-06    312.0
+                 6     -595.4508068392  2.04D-06  1.39D-06    312.1
+                 7     -595.4508068453  3.32D-07  2.15D-07    312.2
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7594350430
- (electrostatic) solvation energy =       595.7594350430 (******** kcal/mol)
+                 sol phase energy =      -595.4508068453
+ (electrostatic) solvation energy =       595.4508068453 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.759435042999
-      One-electron energy =  -1003.185749390016
-      Two-electron energy =    319.032427363833
- Nuclear repulsion energy =     81.862870709809
-             COSMO energy =      6.531016273375
+         Total SCF energy =   -595.450806845299
+      One-electron energy =  -1052.145228225368
+      Two-electron energy =    343.902882744191
+ Nuclear repulsion energy =    105.812861463453
+             COSMO energy =      6.978677172425
 
-        Time for solution =      0.5s
+        Time for solution =      1.0s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9731
-    2  -26.1062
-    3  -11.2195
-    4  -10.3620
-    5   -7.8249
-    6   -7.8249
-    7   -7.8248
-    8   -1.5339
-    9   -0.9474
-   10   -0.9231
-   11   -0.6602
-   12   -0.6517
-   13   -0.6182
-   14   -0.5027
-   15   -0.5016
-   16   -0.3635
-   17   -0.3633
-   18   -0.3597
-   19    0.3050
-   20    0.3467
-   21    0.3659
-   22    0.3876
-   23    0.7431
-   24    0.8673
-   25    0.8722
-   26    0.8826
-   27    0.9594
-   28    0.9629
+    1 -104.0509
+    2  -25.8217
+    3  -11.0885
+    4  -10.4558
+    5   -7.9204
+    6   -7.9146
+    7   -7.9145
+    8   -1.2780
+    9   -1.1947
+   10   -0.8678
+   11   -0.6752
+   12   -0.6379
+   13   -0.5071
+   14   -0.4200
+   15   -0.4110
+   16   -0.3643
+   17   -0.3617
+   18   -0.2855
+   19    0.3059
+   20    0.3415
+   21    0.3881
+   22    0.5197
+   23    0.7704
+   24    0.8230
+   25    0.8351
+   26    0.8592
+   27    0.9347
+   28    1.0485
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    9  Occ=2.000000D+00  E=-9.473821D-01
-              MO Center=  2.1D-01, -1.1D+00,  1.3D-01, r^2= 2.5D+00
+ Vector    8  Occ=2.000000D+00  E=-1.278009D+00
+              MO Center=  3.4D-03,  2.1D+00,  7.5D-01, r^2= 7.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.491208  6 Cl s                 30      0.486287  6 Cl s          
-    26     -0.407058  6 Cl s                  6      0.261804  1 C  s          
+    15      0.769585  2 F  s                 10     -0.238500  2 F  s          
+    11      0.217870  2 F  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.230501D-01
-              MO Center= -2.7D-02,  5.8D-01,  6.5D-02, r^2= 3.0D+00
+ Vector    9  Occ=2.000000D+00  E=-1.194741D+00
+              MO Center=  7.0D-02, -5.4D-03,  1.3D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.508396  1 C  s                 34     -0.280450  6 Cl s          
-    30     -0.265324  6 Cl s                 15     -0.249570  2 F  s          
-    26      0.224989  6 Cl s                  2      0.187018  1 C  s          
-     1     -0.176321  1 C  s          
+     6      0.440859  1 C  s                 30      0.436626  6 Cl s          
+    26     -0.347233  6 Cl s                 34      0.255968  6 Cl s          
+    15     -0.227106  2 F  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.601981D-01
-              MO Center= -1.7D-01,  1.9D+00,  1.3D-01, r^2= 1.3D+00
+ Vector   10  Occ=2.000000D+00  E=-8.677682D-01
+              MO Center=  1.0D-02,  7.4D-03,  3.8D-02, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.330668  2 F  pz                14      0.307326  2 F  pz         
-    16      0.228581  2 F  px                 5      0.222993  1 C  pz         
-    12      0.211702  2 F  px                 9      0.209420  1 C  pz         
+     6      0.565550  1 C  s                 34     -0.494994  6 Cl s          
+    30     -0.380053  6 Cl s                 26      0.307030  6 Cl s          
+     1     -0.164317  1 C  s                  2      0.154459  1 C  s          
 
- Vector   12  Occ=2.000000D+00  E=-6.516998D-01
-              MO Center= -2.1D-01,  2.0D+00,  5.3D-02, r^2= 1.3D+00
+ Vector   11  Occ=2.000000D+00  E=-6.752056D-01
+              MO Center= -2.0D-01,  3.6D-01, -4.1D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.359211  2 F  px                12      0.332915  2 F  px         
-    18     -0.230485  2 F  pz                 7      0.216774  1 C  px         
-    14     -0.213504  2 F  pz                 3      0.211796  1 C  px         
+     3      0.293496  1 C  px                 7      0.242971  1 C  px         
+     5     -0.220541  1 C  pz                21      0.214425  4 H  s          
+    23     -0.201488  5 H  s                  9     -0.186788  1 C  pz         
+    31      0.161937  6 Cl px         
 
- Vector   13  Occ=2.000000D+00  E=-6.182427D-01
-              MO Center= -1.8D-01,  2.1D+00,  1.6D-01, r^2= 1.3D+00
+ Vector   12  Occ=2.000000D+00  E=-6.379237D-01
+              MO Center= -1.2D-01,  5.7D-01, -6.1D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.469062  2 F  py                13      0.395401  2 F  py         
-     4     -0.266592  1 C  py                18      0.156682  2 F  pz         
+     5      0.232950  1 C  pz                19      0.212850  3 H  s          
+     4      0.198124  1 C  py                 9      0.191099  1 C  pz         
+     3      0.171959  1 C  px                33      0.162647  6 Cl pz         
+     8      0.160525  1 C  py                15     -0.155385  2 F  s          
 
- Vector   14  Occ=2.000000D+00  E=-5.026512D-01
-              MO Center= -2.6D-01,  1.7D+00,  1.9D-01, r^2= 1.6D+00
+ Vector   13  Occ=2.000000D+00  E=-5.071130D-01
+              MO Center=  8.7D-02, -9.7D-02,  1.2D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.414729  2 F  px                12      0.347960  2 F  px         
-     3     -0.290916  1 C  px                24      0.229679  5 H  s          
-    23      0.209502  5 H  s                 19     -0.177254  3 H  s          
-    20     -0.166994  3 H  s                  7     -0.155403  1 C  px         
+    32      0.410841  6 Cl py                34     -0.244062  6 Cl s          
+    36      0.243314  6 Cl py                 4     -0.224276  1 C  py         
+    33     -0.213960  6 Cl pz                 8     -0.193220  1 C  py         
+    28     -0.190331  6 Cl py                31     -0.155424  6 Cl px         
 
- Vector   15  Occ=2.000000D+00  E=-5.015911D-01
-              MO Center= -3.5D-02,  1.7D+00, -1.3D-02, r^2= 1.6D+00
+ Vector   14  Occ=2.000000D+00  E=-4.200280D-01
+              MO Center=  2.3D-01, -2.8D-02,  4.1D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.404294  2 F  pz                14      0.339076  2 F  pz         
-     5     -0.288902  1 C  pz                22      0.242034  4 H  s          
-    21      0.220443  4 H  s                  9     -0.159632  1 C  pz         
-    19     -0.152165  3 H  s          
+    33      0.438976  6 Cl pz                37      0.405444  6 Cl pz         
+    32      0.250329  6 Cl py                36      0.250306  6 Cl py         
+    17      0.212915  2 F  py                29     -0.202317  6 Cl pz         
+    13      0.179238  2 F  py                18      0.158433  2 F  pz         
 
- Vector   16  Occ=2.000000D+00  E=-3.635036D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.6D-01, r^2= 1.3D+00
+ Vector   15  Occ=2.000000D+00  E=-4.110486D-01
+              MO Center=  2.2D-01, -5.1D-01,  2.8D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.578180  6 Cl pz                33      0.546882  6 Cl pz         
-    29     -0.261816  6 Cl pz         
+    31      0.512862  6 Cl px                35      0.491931  6 Cl px         
+    27     -0.236352  6 Cl px                33     -0.232713  6 Cl pz         
+    37     -0.226305  6 Cl pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.632928D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.6D-01, r^2= 1.3D+00
+ Vector   16  Occ=2.000000D+00  E=-3.643116D-01
+              MO Center=  8.4D-04,  2.3D+00,  8.2D-01, r^2= 5.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.579605  6 Cl px                31      0.548728  6 Cl px         
-    27     -0.262646  6 Cl px         
+    18      0.430556  2 F  pz                16     -0.372509  2 F  px         
+    14      0.340281  2 F  pz                12     -0.295043  2 F  px         
+    17     -0.289043  2 F  py                13     -0.229554  2 F  py         
 
- Vector   18  Occ=2.000000D+00  E=-3.597005D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.6D-01, r^2= 1.4D+00
+ Vector   17  Occ=2.000000D+00  E=-3.616779D-01
+              MO Center=  4.9D-03,  2.2D+00,  8.1D-01, r^2= 6.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.575609  6 Cl py                32      0.552897  6 Cl py         
-    28     -0.263767  6 Cl py         
+    16      0.505560  2 F  px                12      0.403740  2 F  px         
+    18      0.316969  2 F  pz                20      0.310251  3 H  s          
+    14      0.246431  2 F  pz                 6     -0.198243  1 C  s          
+    17     -0.179557  2 F  py                13     -0.155341  2 F  py         
 
- Vector   19  Occ=0.000000D+00  E= 3.049682D-01
-              MO Center= -5.5D-02,  9.8D-01,  5.8D-02, r^2= 2.9D+00
+ Vector   18  Occ=2.000000D+00  E=-2.855132D-01
+              MO Center=  7.3D-03,  1.4D+00,  4.9D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.853961  1 C  s                 20     -1.113931  3 H  s          
-    22     -0.990636  4 H  s                 24     -0.962550  5 H  s          
-     8     -0.894819  1 C  py                15      0.273791  2 F  s          
-     4     -0.211852  1 C  py                 7      0.161192  1 C  px         
-    17     -0.150250  2 F  py         
+    17      0.439036  2 F  py                 6      0.365934  1 C  s          
+    13      0.344227  2 F  py                18      0.296216  2 F  pz         
+    36     -0.252658  6 Cl py                 9      0.233992  1 C  pz         
+    14      0.231917  2 F  pz                 4      0.222167  1 C  py         
+    32     -0.222943  6 Cl py                 8      0.210640  1 C  py         
 
- Vector   20  Occ=0.000000D+00  E= 3.466661D-01
-              MO Center= -1.9D-01,  1.1D+00, -2.6D-01, r^2= 2.6D+00
+ Vector   19  Occ=0.000000D+00  E= 3.058893D-01
+              MO Center= -6.7D-02, -6.3D-02, -1.1D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.051341  1 C  s                 22     -1.012078  4 H  s          
-    24     -0.870229  5 H  s                  9     -0.822867  1 C  pz         
-    20      0.780373  3 H  s                  7     -0.463605  1 C  px         
-    15     -0.425507  2 F  s                  8      0.394747  1 C  py         
-    17      0.355705  2 F  py                13      0.182988  2 F  py         
+     6      2.455846  1 C  s                 34     -1.258223  6 Cl s          
+     8     -1.031632  1 C  py                36     -1.024576  6 Cl py         
+    24     -0.800125  5 H  s                 37      0.669641  6 Cl pz         
+    22     -0.662971  4 H  s                 35      0.493855  6 Cl px         
+     9      0.349682  1 C  pz                 4     -0.244982  1 C  py         
 
- Vector   21  Occ=0.000000D+00  E= 3.659437D-01
-              MO Center= -3.9D-01,  8.4D-01, -3.6D-01, r^2= 2.6D+00
+ Vector   20  Occ=0.000000D+00  E= 3.414916D-01
+              MO Center= -2.2D-01,  4.2D-01, -6.1D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.529725  5 H  s                 22      1.408454  4 H  s          
-     7     -1.198148  1 C  px                 9      0.646555  1 C  pz         
-     3     -0.284423  1 C  px                 8     -0.155169  1 C  py         
-     5      0.154037  1 C  pz                16      0.154311  2 F  px         
+    22     -1.362719  4 H  s                  6      1.256252  1 C  s          
+    24     -1.084266  5 H  s                  9     -0.838102  1 C  pz         
+    36      0.529167  6 Cl py                34      0.470088  6 Cl s          
+     8      0.467538  1 C  py                 7     -0.459536  1 C  px         
+    30      0.270061  6 Cl s                 37     -0.221688  6 Cl pz         
 
- Vector   22  Occ=0.000000D+00  E= 3.876068D-01
-              MO Center=  2.5D-01,  1.1D+00,  6.1D-01, r^2= 2.2D+00
+ Vector   21  Occ=0.000000D+00  E= 3.881011D-01
+              MO Center= -6.0D-01,  3.6D-01, -6.7D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.594935  3 H  s                  9     -0.957097  1 C  pz         
-     6     -0.890483  1 C  s                  8     -0.581721  1 C  py         
-    15      0.504088  2 F  s                  7     -0.489907  1 C  px         
-    24     -0.398672  5 H  s                 17     -0.395107  2 F  py         
-    22     -0.390308  4 H  s                  5     -0.208092  1 C  pz         
+    24      2.215015  5 H  s                 22     -1.911244  4 H  s          
+     7      1.610350  1 C  px                 9     -1.190518  1 C  pz         
+     6     -0.347750  1 C  s                 20      0.225466  3 H  s          
+     3      0.210438  1 C  px         
 
- Vector   23  Occ=0.000000D+00  E= 7.431078D-01
-              MO Center=  2.9D-01, -1.7D+00,  1.4D-01, r^2= 2.8D+00
+ Vector   22  Occ=0.000000D+00  E= 5.196722D-01
+              MO Center=  1.6D-01,  7.1D-01,  2.3D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.744516  6 Cl s                 34     -1.608920  6 Cl s          
-    26     -0.416444  6 Cl s                  6     -0.398894  1 C  s          
-     4     -0.258661  1 C  py                32     -0.202793  6 Cl py         
-    20      0.187744  3 H  s                 36      0.182031  6 Cl py         
+    20      2.960181  3 H  s                  6     -1.802474  1 C  s          
+     9     -1.225841  1 C  pz                 8     -0.976414  1 C  py         
+     7     -0.852168  1 C  px                34      0.586535  6 Cl s          
+    15     -0.554248  2 F  s                 30     -0.554423  6 Cl s          
+    24     -0.490654  5 H  s                 17      0.321307  2 F  py         
 
- Vector   24  Occ=0.000000D+00  E= 8.672524D-01
-              MO Center=  2.6D-01, -1.5D+00,  1.6D-01, r^2= 2.8D+00
+ Vector   23  Occ=0.000000D+00  E= 7.703702D-01
+              MO Center=  4.3D-01, -1.1D+00,  4.6D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.834750  6 Cl pz                31      0.812742  6 Cl px         
-    37      0.771169  6 Cl pz                35     -0.751052  6 Cl px         
-     9      0.369078  1 C  pz                 7     -0.346956  1 C  px         
-    21      0.245943  4 H  s                 29      0.242645  6 Cl pz         
-    27     -0.236229  6 Cl px                23     -0.163969  5 H  s          
+    34     -1.261654  6 Cl s                 30      1.147033  6 Cl s          
+    32     -0.827105  6 Cl py                36      0.669213  6 Cl py         
+     8     -0.443148  1 C  py                 6     -0.398769  1 C  s          
+    20      0.393257  3 H  s                 33      0.293396  6 Cl pz         
+    31      0.283566  6 Cl px                26     -0.261989  6 Cl s          
 
- Vector   25  Occ=0.000000D+00  E= 8.722016D-01
-              MO Center=  2.8D-01, -1.5D+00,  1.4D-01, r^2= 2.8D+00
+ Vector   24  Occ=0.000000D+00  E= 8.230091D-01
+              MO Center=  2.0D-01, -7.7D-01,  1.5D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.854461  6 Cl px                33      0.804688  6 Cl pz         
-    35     -0.791645  6 Cl px                37     -0.746588  6 Cl pz         
-     9     -0.338670  1 C  pz                 7     -0.329880  1 C  px         
-    27     -0.248159  6 Cl px                29     -0.233635  6 Cl pz         
-    23     -0.197561  5 H  s                 19      0.167910  3 H  s          
+    37      1.068969  6 Cl pz                33     -0.964106  6 Cl pz         
+    34     -0.690308  6 Cl s                 35      0.653000  6 Cl px         
+    31     -0.578427  6 Cl px                30      0.461883  6 Cl s          
+    32     -0.338268  6 Cl py                29      0.271060  6 Cl pz         
+    24      0.250930  5 H  s                 22      0.225409  4 H  s          
 
- Vector   26  Occ=0.000000D+00  E= 8.826046D-01
-              MO Center=  1.9D-01, -9.7D-01,  1.1D-01, r^2= 3.6D+00
+ Vector   25  Occ=0.000000D+00  E= 8.350586D-01
+              MO Center=  3.6D-01, -7.5D-01,  3.7D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.027572  6 Cl py                36     -0.925462  6 Cl py         
-     4     -0.500989  1 C  py                 8      0.373398  1 C  py         
-     6     -0.342266  1 C  s                 28     -0.300107  6 Cl py         
-    33      0.231816  6 Cl pz                20      0.222891  3 H  s          
-    37     -0.219683  6 Cl pz                19      0.174770  3 H  s          
+    35     -1.082577  6 Cl px                31      1.023488  6 Cl px         
+    37      0.712920  6 Cl pz                33     -0.655690  6 Cl pz         
+    24     -0.315128  5 H  s                 22      0.290421  4 H  s          
+    27     -0.289805  6 Cl px                29      0.184756  6 Cl pz         
 
- Vector   27  Occ=0.000000D+00  E= 9.593743D-01
-              MO Center= -2.1D-01,  9.9D-01, -4.1D-02, r^2= 2.6D+00
+ Vector   26  Occ=0.000000D+00  E= 8.591935D-01
+              MO Center= -3.6D-01,  1.9D-01, -4.2D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.371569  1 C  pz                 5     -0.732818  1 C  pz         
-    19     -0.500950  3 H  s                  7      0.415870  1 C  px         
-    21      0.380058  4 H  s                 37     -0.365492  6 Cl pz         
-    33      0.363151  6 Cl pz                 3     -0.214938  1 C  px         
-    20     -0.171147  3 H  s                 23      0.150894  5 H  s          
+    34      1.540109  6 Cl s                 30     -1.127935  6 Cl s          
+    36      0.720113  6 Cl py                20     -0.691602  3 H  s          
+     8      0.676060  1 C  py                 7      0.589694  1 C  px         
+     9      0.558347  1 C  pz                24     -0.453597  5 H  s          
+    35     -0.452976  6 Cl px                22     -0.436301  4 H  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.629417D-01
-              MO Center=  9.2D-03,  9.7D-01,  8.4D-02, r^2= 2.8D+00
+ Vector   27  Occ=0.000000D+00  E= 9.347375D-01
+              MO Center=  3.2D-01,  4.6D-01,  2.1D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.308493  1 C  px                 3     -0.716739  1 C  px         
-    23      0.520848  5 H  s                 21     -0.379336  4 H  s          
-    35     -0.379787  6 Cl px                31      0.376210  6 Cl px         
-     9     -0.331192  1 C  pz                 5      0.193214  1 C  pz         
-     8      0.172026  1 C  py         
+    20      1.735780  3 H  s                 34     -1.490854  6 Cl s          
+    36     -1.217943  6 Cl py                30      0.975918  6 Cl s          
+     7      0.767503  1 C  px                32      0.573443  6 Cl py         
+    15     -0.441702  2 F  s                 19     -0.394102  3 H  s          
+     4     -0.372918  1 C  py                24      0.363261  5 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.048487D+00
+              MO Center= -5.9D-02,  6.0D-01, -1.7D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.442212  1 C  pz                 7     -1.245950  1 C  px         
+    34     -1.030379  6 Cl s                  8     -0.819609  1 C  py         
+    20      0.810208  3 H  s                 22      0.754654  4 H  s          
+    36     -0.729832  6 Cl py                 5     -0.650801  1 C  pz         
+    24     -0.633902  5 H  s                 21      0.553940  4 H  s          
 
 
  center of mass
  --------------
- x =   0.13149882 y =   0.10618094 z =   0.25620189
+ x =   0.20297576 y =   0.73317980 z =   0.63822359
 
  moments of inertia (a.u.)
  ------------------
-         952.748887250408         118.927942658696          -0.945951801124
-         118.927942658696          27.531727983072           3.162318989128
-          -0.945951801124           3.162318989128         966.886376091617
+         453.617332061744          46.322242767881          -9.659341697541
+          46.322242767881          66.643214307639         -53.881709158370
+          -9.659341697541         -53.881709158370         423.276912958152
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.19   1.99  0.38  1.54  1.02  1.26
-    2 F    9     9.46   1.98  0.44  2.46  1.55  3.03
-    3 H    1     0.77   0.49  0.28
-    4 H    1     0.80   0.49  0.31
-    5 H    1     0.79   0.49  0.31
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.14
+    1 C    6     7.03   1.99  0.39  1.84  1.24  1.57
+    2 F    9     9.81   1.98  0.42  2.49  1.56  3.35
+    3 H    1     0.55   0.49  0.05
+    4 H    1     0.76   0.51  0.25
+    5 H    1     0.75   0.54  0.21
+    6 Cl  17    17.12   2.00  1.96  5.91  1.10  3.11  0.86  2.18
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -143445,19 +98587,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.486808      0.000000      4.227040
-     1   0 1 0      2.240678      0.000000      5.275627
-     1   0 0 1     -0.412598      0.000000      8.511272
+     1   1 0 0     -0.323209      0.000000      5.990418
+     1   0 1 0     -2.672331      0.000000     25.680504
+     1   0 0 1     -1.616607      0.000000     19.891443
 
-     2   2 0 0    -20.563753      0.000000     13.496244
-     2   1 1 0      2.788653      0.000000    -56.948010
-     2   1 0 1     -0.057020      0.000000      1.677668
-     2   0 2 0    -40.269695      0.000000    459.512779
-     2   0 1 1      0.415772      0.000000     -1.036221
-     2   0 0 2    -20.242589      0.000000      8.290814
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -19.235688      0.000000     12.844999
+     2   1 1 0      0.603144      0.000000    -17.976488
+     2   1 0 1     -0.866942      0.000000      8.780601
+     2   0 2 0    -36.307341      0.000000    213.691360
+     2   0 1 1     -4.983898      0.000000     39.466428
+     2   0 0 2    -21.757995      0.000000     39.570554
 
                               NWChem Gradients Module
                               -----------------------
@@ -143474,42 +98613,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.239711   2.292022   0.036029    0.092446   0.095223   0.016824
-   2 F      -0.432813   4.962450   0.355910    0.009674  -0.000757   0.015425
-   3 H       0.816802   1.767117   1.676904   -0.095076  -0.077339  -0.023633
-   4 H       0.769049   1.771575  -1.673752   -0.005151  -0.014965  -0.005628
-   5 H      -2.067536   1.371717  -0.010277   -0.001384  -0.009417  -0.003433
-   6 Cl      0.590724  -3.414645   0.299943   -0.000508   0.007255   0.000445
+   1 C      -0.489922   1.046115  -0.715294   -0.000064   0.031674   0.131765
+   2 F       0.001720   4.334417   1.582514   -0.006252  -0.085851  -0.059440
+   3 H       0.215997   2.072238   0.508266   -0.044150  -0.151468  -0.064082
+   4 H       0.526503   0.967025  -2.294313    0.002087  -0.026084   0.089576
+   5 H      -2.184450   0.762346  -0.217558    0.152802  -0.022246   0.019302
+   6 Cl      0.609201  -1.376915   0.702599   -0.104422   0.253974  -0.117121
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.36   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     2
- neb: final energy  -595.75943504299926     
+ neb: final energy  -595.45080684529933     
  neb: running bead                     3
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.62258364    1.00264295   -1.20461940     2.000
+     2    0.44882782    4.73390437    2.70208878     1.720
+     3   -0.16037580    2.59778896   -0.07881422     1.300
+     4    0.81637403    0.95897713   -2.50009247     1.300
+     5   -2.24584854    0.72148350   -0.11579966     1.300
+     6    0.75578068   -1.81869725    1.19690661     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     22,     0 )       0
+    2 (     28,     0 )       0
+    3 (      8,     0 )       0
+    4 (     12,     0 )       0
+    5 (     13,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      109
+ molecular surface =    105.793 angstrom**2
+ molecular volume  =     65.423 angstrom**3
+ G(cav/disp)       =      1.389 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -143518,31 +98683,437 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     312.5s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     312.5s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5763867679  3.20D-02  7.17D-03    312.5
+                 2     -595.5764736446  8.90D-04  5.26D-04    312.7
+                 3     -595.5764739100  7.30D-05  4.73D-05    312.9
+                 4     -595.5764739141  1.49D-05  1.15D-05    313.1
+                 5     -595.5764739113  3.43D-06  2.76D-06    313.3
+                 6     -595.5764739096  8.05D-07  6.63D-07    313.4
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5764739096
+ (electrostatic) solvation energy =       595.5764739096 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.576473909620
+      One-electron energy =  -1011.422464489585
+      Two-electron energy =    323.631827231867
+ Nuclear repulsion energy =     85.344077674378
+             COSMO energy =      6.870085673719
+
+        Time for solution =      1.0s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0577
+    2  -25.8116
+    3  -11.2277
+    4  -10.4493
+    5   -7.9128
+    6   -7.9103
+    7   -7.9101
+    8   -1.2377
+    9   -1.0699
+   10   -0.9346
+   11   -0.6944
+   12   -0.5532
+   13   -0.4444
+   14   -0.4256
+   15   -0.4148
+   16   -0.3481
+   17   -0.3476
+   18   -0.3294
+   19    0.1224
+   20    0.2561
+   21    0.3883
+   22    0.4262
+   23    0.7315
+   24    0.8125
+   25    0.8433
+   26    0.8819
+   27    0.9298
+   28    1.0492
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.237716D+00
+              MO Center=  2.4D-01,  2.5D+00,  1.4D+00, r^2= 3.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.827325  2 F  s                 10     -0.253063  2 F  s          
+    11      0.229574  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.069894D+00
+              MO Center=  1.3D-01, -3.9D-01,  2.1D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.461665  6 Cl s                 34      0.385320  6 Cl s          
+     6      0.374526  1 C  s                 26     -0.370974  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.346374D-01
+              MO Center= -3.8D-02,  9.4D-02, -1.1D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.528583  1 C  s                 34     -0.380014  6 Cl s          
+    30     -0.344900  6 Cl s                 26      0.286660  6 Cl s          
+     2      0.179098  1 C  s                  1     -0.172702  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.943832D-01
+              MO Center= -2.6D-01,  4.7D-01, -6.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.309208  1 C  px                 7      0.278291  1 C  px         
+     5     -0.258990  1 C  pz                21      0.237704  4 H  s          
+     9     -0.235019  1 C  pz                23     -0.204377  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.532409D-01
+              MO Center= -2.1D-01,  5.3D-01, -2.8D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.309829  1 C  py                 8      0.269628  1 C  py         
+    19      0.232931  3 H  s                 20      0.185261  3 H  s          
+     5      0.170915  1 C  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-4.443947D-01
+              MO Center=  2.2D-01, -6.6D-01,  3.6D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.464730  6 Cl py                36      0.416615  6 Cl py         
+    28     -0.219631  6 Cl py                33     -0.214176  6 Cl pz         
+    37     -0.182619  6 Cl pz                 9      0.162111  1 C  pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.256399D-01
+              MO Center=  3.9D-01, -9.2D-01,  6.0D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.390782  6 Cl px                33     -0.388138  6 Cl pz         
+    35      0.370202  6 Cl px                37     -0.365006  6 Cl pz         
+    32     -0.193799  6 Cl py                36     -0.184846  6 Cl py         
+    27     -0.182413  6 Cl px                29      0.181048  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.148478D-01
+              MO Center=  2.9D-01, -6.6D-01,  5.0D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.410283  6 Cl px                35      0.388587  6 Cl px         
+    33      0.305809  6 Cl pz                37      0.284602  6 Cl pz         
+    32      0.200141  6 Cl py                27     -0.191313  6 Cl px         
+    36      0.191360  6 Cl py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.480905D-01
+              MO Center=  2.4D-01,  2.5D+00,  1.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.612715  2 F  px                12      0.485818  2 F  px         
+    18     -0.179021  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.475603D-01
+              MO Center=  2.4D-01,  2.5D+00,  1.4D+00, r^2= 5.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.522841  2 F  py                13      0.414302  2 F  py         
+    18     -0.331505  2 F  pz                14     -0.263393  2 F  pz         
+    16     -0.174522  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.294343D-01
+              MO Center=  1.9D-01,  2.3D+00,  1.2D+00, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.476823  2 F  pz                14      0.386691  2 F  pz         
+    17      0.335439  2 F  py                20     -0.321396  3 H  s          
+     6      0.284317  1 C  s                 13      0.273197  2 F  py         
+     8      0.212995  1 C  py                 9      0.160360  1 C  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 1.224023D-01
+              MO Center= -1.7D-01,  2.0D-01, -3.5D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     -0.562777  1 C  pz                 8      0.515307  1 C  py         
+    36      0.443122  6 Cl py                 7     -0.407937  1 C  px         
+    37     -0.366979  6 Cl pz                34      0.315583  6 Cl s          
+     6     -0.274649  1 C  s                  4      0.243257  1 C  py         
+     5     -0.232529  1 C  pz                32      0.215950  6 Cl py         
+
+ Vector   20  Occ=0.000000D+00  E= 2.560581D-01
+              MO Center= -4.4D-01,  3.9D-01, -6.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.776628  1 C  s                 24     -1.219685  5 H  s          
+    22     -1.110647  4 H  s                  8     -0.335525  1 C  py         
+
+ Vector   21  Occ=0.000000D+00  E= 3.883368D-01
+              MO Center= -3.0D-01,  3.8D-01, -8.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      2.149879  4 H  s                 24     -1.975083  5 H  s          
+     7     -1.544273  1 C  px                 9      1.200491  1 C  pz         
+     3     -0.249406  1 C  px                 5      0.181562  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 4.261709D-01
+              MO Center= -1.2D-01,  1.2D+00, -1.0D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.015802  3 H  s                  6     -1.478088  1 C  s          
+     8     -0.910656  1 C  py                 9     -0.701585  1 C  pz         
+    30     -0.243799  6 Cl s                 15     -0.237517  2 F  s          
+     7     -0.236213  1 C  px                18      0.228040  2 F  pz         
+     4     -0.212742  1 C  py                24      0.211951  5 H  s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.315299D-01
+              MO Center=  5.5D-01, -1.2D+00,  7.9D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.651716  6 Cl s                 34     -1.585736  6 Cl s          
+    32     -0.403140  6 Cl py                26     -0.380504  6 Cl s          
+    36      0.321144  6 Cl py                20      0.295174  3 H  s          
+    33      0.251851  6 Cl pz                 6     -0.230320  1 C  s          
+    31      0.212075  6 Cl px                37     -0.199175  6 Cl pz         
+
+ Vector   24  Occ=0.000000D+00  E= 8.125454D-01
+              MO Center=  2.5D-01, -6.4D-01,  3.9D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.773048  6 Cl pz                37     -0.718350  6 Cl pz         
+    32      0.634751  6 Cl py                36     -0.558549  6 Cl py         
+    31      0.443968  6 Cl px                35     -0.403144  6 Cl px         
+     9     -0.240274  1 C  pz                 5      0.235462  1 C  pz         
+    19      0.235205  3 H  s                 29     -0.223893  6 Cl pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.432558D-01
+              MO Center=  4.0D-01, -9.6D-01,  6.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.019928  6 Cl px                35     -1.008108  6 Cl px         
+    37      0.691900  6 Cl pz                33     -0.679406  6 Cl pz         
+    24     -0.344527  5 H  s                 27     -0.290523  6 Cl px         
+    22      0.217525  4 H  s                 29      0.193768  6 Cl pz         
+    36     -0.150544  6 Cl py         
+
+ Vector   26  Occ=0.000000D+00  E= 8.818510D-01
+              MO Center=  1.3D-01, -3.2D-01,  2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.194611  6 Cl py                34      1.005190  6 Cl s          
+    32     -0.904386  6 Cl py                 9     -0.741471  1 C  pz         
+    30     -0.709088  6 Cl s                  8      0.462325  1 C  py         
+    35     -0.457485  6 Cl px                 5      0.449057  1 C  pz         
+    37     -0.441219  6 Cl pz                20     -0.357585  3 H  s          
+
+ Vector   27  Occ=0.000000D+00  E= 9.297684D-01
+              MO Center= -2.1D-01, -2.4D-02, -4.1D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.076358  1 C  py                34      0.776803  6 Cl s          
+    37     -0.770873  6 Cl pz                 4     -0.567248  1 C  py         
+    30     -0.555718  6 Cl s                 33      0.525517  6 Cl pz         
+    35     -0.519543  6 Cl px                19     -0.460719  3 H  s          
+    22     -0.409031  4 H  s                  7      0.384513  1 C  px         
+
+ Vector   28  Occ=0.000000D+00  E= 1.049161D+00
+              MO Center= -3.4D-01,  5.0D-01, -5.8D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8     -0.741774  1 C  py                 4      0.692989  1 C  py         
+     7      0.546442  1 C  px                 3     -0.515554  1 C  px         
+     6     -0.512183  1 C  s                  5     -0.464407  1 C  pz         
+    32     -0.399626  6 Cl py                36      0.363974  6 Cl py         
+    30     -0.321996  6 Cl s                 33      0.316196  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   0.37515908 y =   0.61866721 z =   1.10186675
+
+ moments of inertia (a.u.)
+ ------------------
+         664.105159005625          32.467195458593         -33.372035778898
+          32.467195458593         153.302363444208        -102.665449590119
+         -33.372035778898        -102.665449590119         559.850194233831
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.76   1.99  0.40  1.52  1.18  1.68
+    2 F    9     9.84   1.98  0.42  2.47  1.58  3.39
+    3 H    1     0.69   0.45  0.24
+    4 H    1     0.63   0.47  0.16
+    5 H    1     0.60   0.45  0.16
+    6 Cl  17    17.47   2.00  1.96  5.91  1.09  2.96  0.92  2.64
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -1.016806      0.000000     11.562370
+     1   0 1 0     -2.499638      0.000000     21.981393
+     1   0 0 1     -3.362568      0.000000     34.743789
+
+     2   2 0 0    -19.458679      0.000000     19.585178
+     2   1 1 0     -1.434668      0.000000     -9.244200
+     2   1 0 1     -2.614359      0.000000     29.024690
+     2   0 2 0    -40.749877      0.000000    272.139310
+     2   0 1 1    -10.751637      0.000000     68.184445
+     2   0 0 2    -26.363562      0.000000    105.042237
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.622584   1.002643  -1.204619   -0.027614  -0.017884  -0.092274
+   2 F       0.448828   4.733904   2.702089    0.001141   0.001691   0.007292
+   3 H      -0.160376   2.597789  -0.078814   -0.023983  -0.025973  -0.024959
+   4 H       0.816374   0.958977  -2.500092    0.004455   0.020743   0.063443
+   5 H      -2.245849   0.721484  -0.115800    0.061195   0.018640   0.048979
+   6 Cl      0.755781  -1.818697   1.196907   -0.015194   0.002783  -0.002481
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     3
+ neb: final energy  -595.57647390962040     
+ neb: running bead                     4
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.20773381    2.24166174    0.05239003     2.000
-     2   -0.14614694    4.96995183    0.86397636     1.720
-     3    0.80064068    1.73407143    1.67851334     1.300
-     4    0.75129174    1.78286113   -1.72474737     1.300
-     5   -2.10555282    1.37956214   -0.04000572     1.300
-     6    0.62162560   -3.16657723    0.35590671     2.050
+     1   -0.58834644    0.95176203   -1.14858458     2.000
+     2    1.09548231    6.07680398    3.35819436     1.720
+     3   -0.28307025    2.77655352    0.09081109     1.300
+     4    0.78865399    0.98411189   -2.67504079     1.300
+     5   -2.66328782    0.70256026   -0.73104642     1.300
+     6    0.99817804   -2.66808167    1.51205913     2.050
  number of segments per atom =         32
- number of   points per atom =        640
+ number of   points per atom =         32
  atom (   nspa,  nppa )
  ----------------------
-    1 (     17,   170 )     170
-    2 (     24,   367 )     367
-    3 (      9,   119 )     119
-    4 (      9,   146 )     146
-    5 (     14,   143 )     143
-    6 (     28,   501 )     501
- number of -cosmo- surface points =      101
- molecular surface =     89.549 angstrom**2
- molecular volume  =     55.240 angstrom**3
- G(cav/disp)       =      1.308 kcal/mol
+    1 (     23,     0 )       0
+    2 (     31,     0 )       0
+    3 (     15,     0 )       0
+    4 (     12,     0 )       0
+    5 (     16,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      125
+ molecular surface =    117.853 angstrom**2
+ molecular volume  =     71.797 angstrom**3
+ G(cav/disp)       =      1.449 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
  ...... end of -cosmo- initialization ......
 
 
@@ -143586,7 +99157,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     313.7s
+ Starting SCF solution at     313.6s
 
 
 
@@ -143599,287 +99170,275 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 101
-rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 101
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.908D+04 #integrals = 1.732D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.7380004375  1.99D-02  5.07D-03    307.8
-                 2     -595.7380287197  2.84D-04  1.01D-04    307.8
-                 3     -595.7380290863  2.86D-05  1.05D-05    307.9
-                 4     -595.7380290132  2.81D-06  1.07D-06    308.0
-                 5     -595.7380291550  7.41D-07  2.16D-07    308.0
+                 1     -595.5672386339  3.46D-02  1.20D-02    313.7
+                 2     -595.5673409507  9.90D-04  4.33D-04    313.8
+                 3     -595.5673412232  1.47D-04  1.01D-04    314.1
+                 4     -595.5673412290  3.20D-05  2.60D-05    314.3
+                 5     -595.5673412299  7.91D-06  6.78D-06    314.5
+                 6     -595.5673412367  2.06D-06  1.79D-06    314.6
+                 7     -595.5673412357  5.46D-07  4.69D-07    314.7
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7380291550
- (electrostatic) solvation energy =       595.7380291550 (******** kcal/mol)
+                 sol phase energy =      -595.5673412357
+ (electrostatic) solvation energy =       595.5673412357 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.738029155004
-      One-electron energy =  -1004.865042184994
-      Two-electron energy =    319.979334353993
- Nuclear repulsion energy =     82.551457225776
-             COSMO energy =      6.596221450220
+         Total SCF energy =   -595.567341235662
+      One-electron energy =   -977.531910951318
+      Two-electron energy =    306.873261875639
+ Nuclear repulsion energy =     68.762112666224
+             COSMO energy =      6.329195173792
 
-        Time for solution =      0.4s
+        Time for solution =      1.1s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9720
-    2  -26.0905
-    3  -11.2260
-    4  -10.3610
-    5   -7.8239
-    6   -7.8238
-    7   -7.8238
-    8   -1.5018
-    9   -0.9510
-   10   -0.9199
-   11   -0.6534
-   12   -0.6283
-   13   -0.5872
-   14   -0.5057
-   15   -0.5024
-   16   -0.3628
-   17   -0.3626
-   18   -0.3573
-   19    0.2899
-   20    0.3110
-   21    0.3575
-   22    0.3888
-   23    0.7439
-   24    0.8656
-   25    0.8749
-   26    0.8989
-   27    0.9581
-   28    0.9695
+    1 -104.0498
+    2  -25.7706
+    3  -11.3203
+    4  -10.4375
+    5   -7.9007
+    6   -7.8992
+    7   -7.8991
+    8   -1.2080
+    9   -1.0133
+   10   -0.9529
+   11   -0.6748
+   12   -0.5692
+   13   -0.4203
+   14   -0.4150
+   15   -0.4139
+   16   -0.3183
+   17   -0.3182
+   18   -0.3119
+   19    0.0358
+   20    0.2418
+   21    0.2896
+   22    0.3418
+   23    0.7145
+   24    0.7989
+   25    0.8158
+   26    0.8737
+   27    0.9422
+   28    1.0040
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    9  Occ=2.000000D+00  E=-9.509586D-01
-              MO Center=  2.1D-01, -8.4D-01,  1.5D-01, r^2= 2.6D+00
+ Vector    8  Occ=2.000000D+00  E=-1.208014D+00
+              MO Center=  5.8D-01,  3.2D+00,  1.8D+00, r^2= 3.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.464751  6 Cl s                 34      0.466582  6 Cl s          
-    26     -0.388547  6 Cl s                  6      0.300806  1 C  s          
+    15      0.840170  2 F  s                 10     -0.254262  2 F  s          
+    11      0.226317  2 F  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.198838D-01
-              MO Center=  3.5D-02,  3.8D-01,  1.1D-01, r^2= 3.0D+00
+ Vector    9  Occ=2.000000D+00  E=-1.013282D+00
+              MO Center=  3.3D-01, -9.5D-01,  4.8D-01, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.498112  1 C  s                 34     -0.321012  6 Cl s          
-    30     -0.300419  6 Cl s                 26      0.255444  6 Cl s          
-    15     -0.219152  2 F  s                  2      0.180793  1 C  s          
-     1     -0.171085  1 C  s          
+    30      0.508027  6 Cl s                 34      0.463371  6 Cl s          
+    26     -0.411105  6 Cl s                  6      0.290093  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.533732D-01
-              MO Center= -7.6D-02,  1.8D+00,  2.1D-01, r^2= 1.5D+00
+ Vector   10  Occ=2.000000D+00  E=-9.528662D-01
+              MO Center= -1.4D-01,  1.9D-01, -3.0D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.262235  1 C  pz                18      0.249448  2 F  pz         
-    14      0.232362  2 F  pz                17     -0.227241  2 F  py         
-     9      0.217978  1 C  pz                13     -0.202567  2 F  py         
-    16      0.163397  2 F  px                19      0.158005  3 H  s          
-    12      0.150690  2 F  px         
+     6      0.558826  1 C  s                 34     -0.282896  6 Cl s          
+    30     -0.269435  6 Cl s                 26      0.225962  6 Cl s          
+     2      0.205970  1 C  s                  1     -0.187557  1 C  s          
 
- Vector   12  Occ=2.000000D+00  E=-6.282570D-01
-              MO Center= -1.4D-01,  1.9D+00,  1.9D-01, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-6.747858D-01
+              MO Center= -3.3D-01,  4.9D-01, -7.4D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.368004  2 F  px                12      0.337863  2 F  px         
-     7      0.240034  1 C  px                 3      0.229495  1 C  px         
-    18     -0.191424  2 F  pz                14     -0.175945  2 F  pz         
+     3      0.343993  1 C  px                 7      0.285601  1 C  px         
+    21      0.237942  4 H  s                  5     -0.234434  1 C  pz         
+    23     -0.202518  5 H  s                  9     -0.192407  1 C  pz         
 
- Vector   13  Occ=2.000000D+00  E=-5.872202D-01
-              MO Center= -6.7D-02,  2.2D+00,  3.6D-01, r^2= 1.3D+00
+ Vector   12  Occ=2.000000D+00  E=-5.691857D-01
+              MO Center= -3.4D-01,  7.2D-01, -4.2D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.373131  2 F  py                18      0.323736  2 F  pz         
-    13      0.311094  2 F  py                14      0.279246  2 F  pz         
-     4     -0.238984  1 C  py                 8     -0.165138  1 C  py         
+     4      0.292127  1 C  py                 8      0.252472  1 C  py         
+    19      0.247950  3 H  s                  5      0.234238  1 C  pz         
+    20      0.217293  3 H  s                  9      0.195553  1 C  pz         
+     3      0.164801  1 C  px         
 
- Vector   14  Occ=2.000000D+00  E=-5.056564D-01
-              MO Center= -1.0D-01,  1.7D+00,  6.3D-02, r^2= 1.7D+00
+ Vector   13  Occ=2.000000D+00  E=-4.202554D-01
+              MO Center=  4.0D-01, -1.1D+00,  5.8D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18     -0.309312  2 F  pz                16      0.290974  2 F  px         
-    14     -0.261984  2 F  pz                12      0.245138  2 F  px         
-    22     -0.232648  4 H  s                  5      0.211188  1 C  pz         
-    21     -0.205813  4 H  s                  3     -0.195704  1 C  px         
-    24      0.179108  5 H  s                 23      0.159468  5 H  s          
+    32      0.441969  6 Cl py                36      0.430145  6 Cl py         
+    33     -0.226189  6 Cl pz                37     -0.220262  6 Cl pz         
+    28     -0.210240  6 Cl py         
 
- Vector   15  Occ=2.000000D+00  E=-5.023838D-01
-              MO Center= -7.3D-02,  1.8D+00,  3.8D-01, r^2= 1.6D+00
+ Vector   14  Occ=2.000000D+00  E=-4.149572D-01
+              MO Center=  5.3D-01, -1.4D+00,  7.9D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.331979  2 F  px                12      0.280617  2 F  px         
-    18      0.246382  2 F  pz                17     -0.225459  2 F  py         
-     3     -0.222261  1 C  px                14      0.210365  2 F  pz         
-    19     -0.211014  3 H  s                 13     -0.185919  2 F  py         
-     5     -0.180858  1 C  pz                20     -0.167892  3 H  s          
+    31      0.473946  6 Cl px                35      0.453441  6 Cl px         
+    33     -0.332727  6 Cl pz                37     -0.318012  6 Cl pz         
+    27     -0.222142  6 Cl px                29      0.155918  6 Cl pz         
 
- Vector   16  Occ=2.000000D+00  E=-3.628061D-01
-              MO Center=  3.3D-01, -1.7D+00,  1.9D-01, r^2= 1.3D+00
+ Vector   15  Occ=2.000000D+00  E=-4.138609D-01
+              MO Center=  5.2D-01, -1.4D+00,  7.8D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.556111  6 Cl pz                33      0.526116  6 Cl pz         
-    29     -0.251870  6 Cl pz                35      0.156964  6 Cl px         
+    33      0.387827  6 Cl pz                37      0.371475  6 Cl pz         
+    31      0.302287  6 Cl px                32      0.303429  6 Cl py         
+    35      0.289534  6 Cl px                36      0.288479  6 Cl py         
+    29     -0.181999  6 Cl pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.625514D-01
-              MO Center=  3.3D-01, -1.7D+00,  1.9D-01, r^2= 1.3D+00
+ Vector   16  Occ=2.000000D+00  E=-3.183108D-01
+              MO Center=  5.8D-01,  3.2D+00,  1.8D+00, r^2= 4.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.560101  6 Cl px                31      0.530002  6 Cl px         
-    27     -0.253698  6 Cl px                37     -0.153347  6 Cl pz         
+    16      0.617884  2 F  px                12      0.482636  2 F  px         
+    18     -0.150799  2 F  pz         
 
- Vector   18  Occ=2.000000D+00  E=-3.573099D-01
-              MO Center=  3.2D-01, -1.6D+00,  2.0D-01, r^2= 1.6D+00
+ Vector   17  Occ=2.000000D+00  E=-3.182406D-01
+              MO Center=  5.8D-01,  3.2D+00,  1.8D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.573045  6 Cl py                32      0.547839  6 Cl py         
-    28     -0.261416  6 Cl py         
+    17      0.463559  2 F  py                18     -0.454211  2 F  pz         
+    13      0.362119  2 F  py                14     -0.354787  2 F  pz         
 
- Vector   19  Occ=0.000000D+00  E= 2.898775D-01
-              MO Center= -8.1D-03,  1.3D+00,  2.4D-01, r^2= 2.1D+00
+ Vector   18  Occ=2.000000D+00  E=-3.119033D-01
+              MO Center=  5.6D-01,  3.2D+00,  1.7D+00, r^2= 6.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.085878  3 H  s                  8      0.934763  1 C  py         
-     6     -0.707193  1 C  s                 15     -0.443874  2 F  s          
-    17      0.357263  2 F  py                 4      0.330002  1 C  py         
-     9     -0.319567  1 C  pz                 7     -0.293183  1 C  px         
-    24      0.246836  5 H  s                 22      0.207210  4 H  s          
+    18      0.431635  2 F  pz                17      0.428557  2 F  py         
+    14      0.334988  2 F  pz                13      0.332738  2 F  py         
+    20     -0.222238  3 H  s                 16      0.195759  2 F  px         
+     6      0.161858  1 C  s                 12      0.152037  2 F  px         
 
- Vector   20  Occ=0.000000D+00  E= 3.110212D-01
-              MO Center= -3.4D-01,  8.4D-01, -4.0D-01, r^2= 2.9D+00
+ Vector   19  Occ=0.000000D+00  E= 3.575398D-02
+              MO Center= -1.2D-01,  1.0D-01, -3.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.024188  1 C  s                 24     -1.258679  5 H  s          
-    22     -1.242050  4 H  s                  9     -0.436538  1 C  pz         
-    20     -0.353172  3 H  s                  7     -0.246691  1 C  px         
-     8     -0.203104  1 C  py                17      0.176923  2 F  py         
-     1     -0.168324  1 C  s                 30      0.166846  6 Cl s          
+     8      0.487874  1 C  py                 9     -0.416494  1 C  pz         
+     6     -0.333036  1 C  s                 36      0.295535  6 Cl py         
+     4      0.282261  1 C  py                 7     -0.268859  1 C  px         
+     5     -0.239583  1 C  pz                37     -0.211329  6 Cl pz         
+    32      0.206762  6 Cl py                 3     -0.154361  1 C  px         
 
- Vector   21  Occ=0.000000D+00  E= 3.574908D-01
-              MO Center= -3.2D-01,  8.7D-01, -4.0D-01, r^2= 2.6D+00
+ Vector   20  Occ=0.000000D+00  E= 2.417541D-01
+              MO Center= -6.3D-01,  4.4D-01, -8.1D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.429817  5 H  s                 22      1.412834  4 H  s          
-     7     -1.173714  1 C  px                 9      0.603043  1 C  pz         
-     3     -0.286466  1 C  px                 8     -0.161966  1 C  py         
+     6      1.623744  1 C  s                 24     -1.226188  5 H  s          
+    22     -1.048158  4 H  s                  9     -0.377804  1 C  pz         
+     7     -0.319430  1 C  px         
 
- Vector   22  Occ=0.000000D+00  E= 3.887640D-01
-              MO Center=  3.1D-01,  9.9D-01,  6.5D-01, r^2= 2.3D+00
+ Vector   21  Occ=0.000000D+00  E= 2.896252D-01
+              MO Center= -1.6D-01,  1.3D+00, -3.0D-02, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.861718  3 H  s                  9     -1.235682  1 C  pz         
-     6     -0.754804  1 C  s                 22     -0.666077  4 H  s          
-     7     -0.561846  1 C  px                24     -0.467241  5 H  s          
-     8     -0.376289  1 C  py                15      0.369679  2 F  s          
-    17     -0.316103  2 F  py                 5     -0.252031  1 C  pz         
+    20      1.657740  3 H  s                  6     -0.984505  1 C  s          
+     8     -0.822672  1 C  py                 9     -0.508218  1 C  pz         
+     7     -0.264225  1 C  px                 4     -0.242187  1 C  py         
 
- Vector   23  Occ=0.000000D+00  E= 7.439057D-01
-              MO Center=  3.1D-01, -1.6D+00,  1.6D-01, r^2= 2.6D+00
+ Vector   22  Occ=0.000000D+00  E= 3.418405D-01
+              MO Center= -3.6D-01,  4.5D-01, -1.1D+00, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.738543  6 Cl s                 34     -1.597616  6 Cl s          
-    26     -0.416342  6 Cl s                  6     -0.349853  1 C  s          
-     4     -0.253474  1 C  py                32     -0.226016  6 Cl py         
-    36      0.212278  6 Cl py                20      0.198696  3 H  s          
-     8      0.175610  1 C  py         
+    22      1.782588  4 H  s                 24     -1.493104  5 H  s          
+     7     -1.325013  1 C  px                 9      0.875110  1 C  pz         
+     3     -0.280096  1 C  px                 5      0.180195  1 C  pz         
+    20     -0.175690  3 H  s          
 
- Vector   24  Occ=0.000000D+00  E= 8.656082D-01
-              MO Center=  2.7D-01, -1.3D+00,  1.9D-01, r^2= 2.9D+00
+ Vector   23  Occ=0.000000D+00  E= 7.145142D-01
+              MO Center=  5.8D-01, -1.6D+00,  8.6D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.957600  6 Cl px                35     -0.880499  6 Cl px         
-    33     -0.629870  6 Cl pz                37      0.579135  6 Cl pz         
-     7     -0.429628  1 C  px                 9      0.290638  1 C  pz         
-    27     -0.278674  6 Cl px                21      0.241724  4 H  s          
-    23     -0.215342  5 H  s                 29      0.183304  6 Cl pz         
+    30      1.757689  6 Cl s                 34     -1.642627  6 Cl s          
+    26     -0.413100  6 Cl s                 32     -0.239683  6 Cl py         
+    36      0.208730  6 Cl py                 4     -0.174388  1 C  py         
 
- Vector   25  Occ=0.000000D+00  E= 8.748826D-01
-              MO Center=  2.7D-01, -1.4D+00,  1.5D-01, r^2= 2.7D+00
+ Vector   24  Occ=0.000000D+00  E= 7.988836D-01
+              MO Center=  2.4D-01, -8.2D-01,  3.4D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.980116  6 Cl pz                37     -0.910426  6 Cl pz         
-    31      0.652179  6 Cl px                35     -0.604537  6 Cl px         
-     9     -0.507369  1 C  pz                 7     -0.308376  1 C  px         
-    29     -0.284500  6 Cl pz                20      0.263205  3 H  s          
-    19      0.200093  3 H  s                 27     -0.189382  6 Cl px         
+    33      0.800709  6 Cl pz                37     -0.731163  6 Cl pz         
+    32      0.523756  6 Cl py                36     -0.463343  6 Cl py         
+     9     -0.402035  1 C  pz                 5      0.343184  1 C  pz         
+    31      0.343612  6 Cl px                35     -0.315299  6 Cl px         
+     8     -0.254124  1 C  py                 4      0.239127  1 C  py         
 
- Vector   26  Occ=0.000000D+00  E= 8.988961D-01
-              MO Center=  2.2D-01, -9.5D-01,  1.4D-01, r^2= 3.2D+00
+ Vector   25  Occ=0.000000D+00  E= 8.158199D-01
+              MO Center=  4.6D-01, -1.2D+00,  6.6D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.063547  6 Cl py                36     -0.956047  6 Cl py         
-     4     -0.468019  1 C  py                 8      0.356943  1 C  py         
-    28     -0.310237  6 Cl py                 6     -0.282928  1 C  s          
-    20      0.218719  3 H  s                 19      0.173372  3 H  s          
+    31      1.029452  6 Cl px                35     -0.947441  6 Cl px         
+    33     -0.532608  6 Cl pz                37      0.496021  6 Cl pz         
+     7     -0.461982  1 C  px                27     -0.298495  6 Cl px         
+     9      0.275534  1 C  pz                21      0.196332  4 H  s          
+    24     -0.196646  5 H  s                 22      0.191227  4 H  s          
 
- Vector   27  Occ=0.000000D+00  E= 9.581484D-01
-              MO Center= -1.3D-01,  9.4D-01, -9.4D-02, r^2= 2.7D+00
+ Vector   26  Occ=0.000000D+00  E= 8.736873D-01
+              MO Center=  1.9D-01, -7.6D-01,  2.5D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.256567  1 C  pz                 7      0.803838  1 C  px         
-     5     -0.632738  1 C  pz                19     -0.488985  3 H  s          
-     3     -0.438227  1 C  px                37     -0.332605  6 Cl pz         
-    33      0.326206  6 Cl pz                23      0.301208  5 H  s          
-    21      0.243663  4 H  s                 35     -0.212239  6 Cl px         
+    36     -1.064639  6 Cl py                32      1.016220  6 Cl py         
+     9      0.484942  1 C  pz                21      0.383032  4 H  s          
+    34     -0.363706  6 Cl s                 23      0.351656  5 H  s          
+    30      0.308409  6 Cl s                 28     -0.288177  6 Cl py         
+    35      0.273715  6 Cl px                 5     -0.255753  1 C  pz         
 
- Vector   28  Occ=0.000000D+00  E= 9.694835D-01
-              MO Center= -1.8D-02,  8.6D-01,  1.4D-01, r^2= 3.0D+00
+ Vector   27  Occ=0.000000D+00  E= 9.422200D-01
+              MO Center=  2.9D-03, -3.9D-01, -1.1D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.041868  1 C  px                 9     -0.742996  1 C  pz         
-     3     -0.608393  1 C  px                21     -0.479676  4 H  s          
-    23      0.433717  5 H  s                  5      0.413244  1 C  pz         
-    35     -0.395295  6 Cl px                31      0.383503  6 Cl px         
-    37      0.259306  6 Cl pz                33     -0.252581  6 Cl pz         
+    37     -0.725651  6 Cl pz                33      0.692731  6 Cl pz         
+     9      0.575207  1 C  pz                 5     -0.558182  1 C  pz         
+     8      0.550843  1 C  py                35     -0.457334  6 Cl px         
+    31      0.433757  6 Cl px                 7      0.407187  1 C  px         
+     3     -0.385340  1 C  px                19     -0.342482  3 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.004042D+00
+              MO Center= -2.7D-01,  5.3D-01, -6.1D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.089389  1 C  py                 4     -0.873939  1 C  py         
+     9     -0.512635  1 C  pz                 5      0.436397  1 C  pz         
+     7      0.389855  1 C  px                19     -0.354567  3 H  s          
+    34      0.333683  6 Cl s                  6      0.308775  1 C  s          
+    21     -0.296131  4 H  s                 32      0.285815  6 Cl py         
 
 
  center of mass
  --------------
- x =   0.23061384 y =   0.22502038 z =   0.42616718
+ x =   0.67375439 y =   0.55180025 z =   1.44296288
 
  moments of inertia (a.u.)
  ------------------
-         896.820882029717          91.979393061641           1.439989688644
-          91.979393061641          28.403044836283         -36.739622241638
-           1.439989688644         -36.739622241638         901.317951619470
+        1123.747596718256           0.921303892824         -63.517106922371
+           0.921303892824         212.478392751477        -175.660206406492
+         -63.517106922371        -175.660206406492         987.935602569758
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.23   1.99  0.38  1.51  1.05  1.30
-    2 F    9     9.46   1.98  0.44  2.44  1.55  3.04
-    3 H    1     0.76   0.50  0.25
-    4 H    1     0.78   0.48  0.31
-    5 H    1     0.79   0.47  0.32
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.13
+    1 C    6     6.42   1.99  0.41  1.37  1.16  1.49
+    2 F    9     9.95   1.98  0.41  2.48  1.60  3.48
+    3 H    1     0.71   0.41  0.30
+    4 H    1     0.64   0.45  0.19
+    5 H    1     0.63   0.43  0.21
+    6 Cl  17    17.65   2.00  1.96  5.91  1.08  2.92  0.95  2.84
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -143888,19 +99447,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.625879      0.000000      7.452289
-     1   0 1 0      1.888828      0.000000      9.244219
-     1   0 0 1     -0.692923      0.000000     14.054302
+     1   1 0 0     -2.165597      0.000000     21.140585
+     1   0 1 0     -3.222345      0.000000     19.507645
+     1   0 0 1     -4.939504      0.000000     45.721971
 
-     2   2 0 0    -20.519622      0.000000     12.659080
-     2   1 1 0      2.267864      0.000000    -42.971260
-     2   1 0 1     -0.093381      0.000000      2.691717
-     2   0 2 0    -39.402613      0.000000    431.005456
-     2   0 1 1     -0.523963      0.000000     19.971316
-     2   0 0 2    -20.410335      0.000000     14.681709
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -20.149051      0.000000     37.610958
+     2   1 1 0     -5.338200      0.000000      9.397781
+     2   1 0 1     -4.708622      0.000000     62.633948
+     2   0 2 0    -58.472707      0.000000    467.971559
+     2   0 1 1    -18.053996      0.000000    105.627670
+     2   0 0 2    -30.779848      0.000000    155.978710
 
                               NWChem Gradients Module
                               -----------------------
@@ -143917,486 +99473,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.207734   2.241662   0.052390    0.003179  -0.025468  -0.014943
-   2 F      -0.146147   4.969952   0.863976    0.018895   0.017653   0.038721
-   3 H       0.800641   1.734071   1.678513   -0.009053   0.036654  -0.004148
-   4 H       0.751292   1.782861  -1.724747    0.000710  -0.019775  -0.013276
-   5 H      -2.105553   1.379562  -0.040006   -0.012596  -0.022259  -0.007361
-   6 Cl      0.621626  -3.166577   0.355907   -0.001136   0.013195   0.001007
+   1 C      -0.588346   0.951762  -1.148585    0.011131  -0.069197  -0.074787
+   2 F       1.095482   6.076804   3.358194    0.004853   0.010096   0.010931
+   3 H      -0.283070   2.776554   0.090811   -0.016968   0.043887   0.009510
+   4 H       0.788654   0.984112  -2.675041    0.020388   0.024368  -0.000687
+   5 H      -2.663288   0.702560  -0.731046   -0.032402   0.026008   0.031346
+   6 Cl      0.998178  -2.668082   1.512059    0.012999  -0.035161   0.023688
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     3
- neb: final energy  -595.73802915500448     
- neb: running bead                     4
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.19697700    1.99943473    0.03205439     2.000
-     2    0.11186719    5.05927818    1.32340306     1.720
-     3    0.81361588    1.85831861    1.70910847     1.300
-     4    0.77182375    1.74966236   -1.76439508     1.300
-     5   -2.14386708    1.34405809   -0.04661483     1.300
-     6    0.60312744   -3.02716202    0.34442730     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   165 )     165
-    2 (     24,   384 )     384
-    3 (      8,   108 )     108
-    4 (     10,   152 )     152
-    5 (     14,   145 )     145
-    6 (     28,   489 )     489
- number of -cosmo- surface points =      103
- molecular surface =     89.054 angstrom**2
- molecular volume  =     54.824 angstrom**3
- G(cav/disp)       =      1.305 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     314.6s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     314.6s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.939D+04 #integrals = 1.751D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6870829810  1.20D-02  3.66D-03    308.7
-                 2     -595.6870967060  2.82D-04  1.37D-04    308.7
-                 3     -595.6870972259  4.38D-05  1.75D-05    308.8
-                 4     -595.6870971383  6.22D-06  2.35D-06    308.9
-                 5     -595.6870972846  5.41D-07  3.26D-07    309.0
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6870972846
- (electrostatic) solvation energy =       595.6870972846 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.687097284563
-      One-electron energy =  -1002.657210512453
-      Two-electron energy =    319.125301773273
- Nuclear repulsion energy =     81.258608130537
-             COSMO energy =      6.586203324080
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9776
-    2  -26.0235
-    3  -11.2422
-    4  -10.3667
-    5   -7.8296
-    6   -7.8293
-    7   -7.8293
-    8   -1.4157
-    9   -0.9625
-   10   -0.9207
-   11   -0.6386
-   12   -0.6012
-   13   -0.5055
-   14   -0.4981
-   15   -0.4721
-   16   -0.3673
-   17   -0.3669
-   18   -0.3564
-   19    0.1994
-   20    0.3004
-   21    0.3515
-   22    0.3708
-   23    0.7420
-   24    0.8563
-   25    0.8626
-   26    0.9192
-   27    0.9573
-   28    0.9602
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.415680D+00
-              MO Center=  5.6D-02,  2.6D+00,  6.8D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.797582  2 F  s                 10     -0.249828  2 F  s          
-    11      0.237502  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.625141D-01
-              MO Center=  1.7D-01, -6.5D-01,  1.3D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.444083  6 Cl s                 34      0.436294  6 Cl s          
-    26     -0.369143  6 Cl s                  6      0.341204  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.207151D-01
-              MO Center=  5.9D-02,  1.0D-01,  9.5D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.489186  1 C  s                 34     -0.360736  6 Cl s          
-    30     -0.331668  6 Cl s                 26      0.283226  6 Cl s          
-     2      0.182512  1 C  s                  1     -0.168690  1 C  s          
-    15     -0.154634  2 F  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.385898D-01
-              MO Center= -1.6D-02,  1.3D+00,  2.4D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.315205  1 C  pz                 9      0.233608  1 C  pz         
-    19      0.222342  3 H  s                 17     -0.207309  2 F  py         
-    13     -0.183866  2 F  py                 3      0.181195  1 C  px         
-    20      0.151084  3 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.011536D-01
-              MO Center= -1.7D-01,  1.2D+00, -6.9D-02, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.315827  1 C  px                 7      0.266122  1 C  px         
-    21      0.206246  4 H  s                 23     -0.205570  5 H  s          
-     5     -0.186393  1 C  pz                16      0.173458  2 F  px         
-    12      0.158638  2 F  px                 9     -0.157373  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-5.055148D-01
-              MO Center=  4.4D-02,  2.4D+00,  6.1D-01, r^2= 1.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.492553  2 F  pz                14      0.419311  2 F  pz         
-    16      0.265927  2 F  px                12      0.226770  2 F  px         
-     8     -0.159686  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.980846D-01
-              MO Center=  1.1D-02,  2.4D+00,  5.6D-01, r^2= 1.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.503519  2 F  px                12      0.428612  2 F  px         
-    18     -0.284011  2 F  pz                14     -0.241646  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.720755D-01
-              MO Center=  7.5D-02,  1.9D+00,  5.4D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.479434  2 F  py                13      0.398462  2 F  py         
-     8     -0.175462  1 C  py                 5      0.155774  1 C  pz         
-     4     -0.150648  1 C  py         
-
- Vector   16  Occ=2.000000D+00  E=-3.673490D-01
-              MO Center=  3.2D-01, -1.6D+00,  1.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.510802  6 Cl pz                33      0.486052  6 Cl pz         
-    35      0.272792  6 Cl px                31      0.259403  6 Cl px         
-    29     -0.232389  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.669351D-01
-              MO Center=  3.2D-01, -1.6D+00,  1.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.511502  6 Cl px                31      0.487148  6 Cl px         
-    37     -0.268613  6 Cl pz                33     -0.255845  6 Cl pz         
-    27     -0.232838  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.564270D-01
-              MO Center=  3.0D-01, -1.2D+00,  2.3D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.563738  6 Cl py                32      0.529982  6 Cl py         
-    28     -0.253295  6 Cl py                17     -0.180227  2 F  py         
-
- Vector   19  Occ=0.000000D+00  E= 1.994160D-01
-              MO Center= -9.0D-02,  1.4D+00,  1.1D-01, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.709341  1 C  py                 4      0.412793  1 C  py         
-    17      0.361638  2 F  py                15     -0.307232  2 F  s          
-    20      0.249080  3 H  s                 13      0.228718  2 F  py         
-    18      0.201490  2 F  pz                 7     -0.161096  1 C  px         
-    36      0.151913  6 Cl py         
-
- Vector   20  Occ=0.000000D+00  E= 3.004009D-01
-              MO Center= -2.3D-01,  8.1D-01, -2.6D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.157794  1 C  s                 22     -1.206444  4 H  s          
-    24     -1.212172  5 H  s                 20     -0.767961  3 H  s          
-     8     -0.354193  1 C  py                 9     -0.240924  1 C  pz         
-     1     -0.161586  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.514730D-01
-              MO Center= -3.4D-01,  8.3D-01, -4.5D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.471559  4 H  s                 24     -1.465184  5 H  s          
-     7     -1.174301  1 C  px                 9      0.695686  1 C  pz         
-     3     -0.270424  1 C  px                 5      0.160311  1 C  pz         
-     8     -0.158377  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 3.708346D-01
-              MO Center=  3.2D-01,  9.5D-01,  7.1D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.080728  3 H  s                  9     -1.328350  1 C  pz         
-     7     -0.761091  1 C  px                24     -0.707639  5 H  s          
-    22     -0.699605  4 H  s                  6     -0.536716  1 C  s          
-     5     -0.237502  1 C  pz                 8     -0.190671  1 C  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.419663D-01
-              MO Center=  3.3D-01, -1.7D+00,  1.8D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.747263  6 Cl s                 34     -1.599746  6 Cl s          
-    26     -0.419306  6 Cl s                  6     -0.274609  1 C  s          
-    32     -0.261587  6 Cl py                36      0.253027  6 Cl py         
-     4     -0.205269  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.563210D-01
-              MO Center=  2.4D-01, -1.1D+00,  1.8D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.874615  6 Cl px                35     -0.794380  6 Cl px         
-    33     -0.675241  6 Cl pz                37      0.613664  6 Cl pz         
-     7     -0.486881  1 C  px                 9      0.396634  1 C  pz         
-    21      0.278769  4 H  s                 27     -0.255174  6 Cl px         
-    23     -0.234737  5 H  s                  3      0.215123  1 C  px         
-
- Vector   25  Occ=0.000000D+00  E= 8.625519D-01
-              MO Center=  2.2D-01, -1.1D+00,  9.0D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.896917  6 Cl pz                37     -0.821616  6 Cl pz         
-    31      0.674045  6 Cl px                35     -0.617724  6 Cl px         
-     9     -0.612126  1 C  pz                 7     -0.441255  1 C  px         
-    20      0.296530  3 H  s                 19      0.260034  3 H  s          
-    29     -0.261162  6 Cl pz                 5      0.207494  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 9.191680D-01
-              MO Center=  2.5D-01, -1.1D+00,  1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.134861  6 Cl py                36     -1.057945  6 Cl py         
-    28     -0.328008  6 Cl py                 4     -0.278289  1 C  py         
-     6     -0.218644  1 C  s                 19      0.207810  3 H  s          
-    21      0.191983  4 H  s                 23      0.190278  5 H  s          
-    30      0.186489  6 Cl s                 31     -0.185291  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.573181D-01
-              MO Center= -5.3D-02,  6.3D-01, -1.5D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.058731  1 C  px                 9      1.001129  1 C  pz         
-     3     -0.572844  1 C  px                 5     -0.492239  1 C  pz         
-    23      0.402845  5 H  s                 35     -0.395023  6 Cl px         
-    19     -0.392828  3 H  s                 31      0.381530  6 Cl px         
-    37     -0.347281  6 Cl pz                33      0.332935  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.602356D-01
-              MO Center= -5.5D-02,  5.8D-01,  1.7D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.015421  1 C  pz                 7     -0.802345  1 C  px         
-     5     -0.544714  1 C  pz                21      0.500454  4 H  s          
-     3      0.454932  1 C  px                37     -0.434582  6 Cl pz         
-    33      0.415469  6 Cl pz                35      0.404610  6 Cl px         
-    31     -0.383949  6 Cl px                23     -0.321496  5 H  s          
-
-
- center of mass
- --------------
- x =   0.29408952 y =   0.27896245 z =   0.54309795
-
- moments of inertia (a.u.)
- ------------------
-         880.892111144220          63.497761722751           0.888398458433
-          63.497761722751          36.525223302421         -81.086529274374
-           0.888398458433         -81.086529274374         871.079796926537
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.32   1.99  0.41  1.45  1.10  1.38
-    2 F    9     9.52   1.98  0.44  2.43  1.56  3.11
-    3 H    1     0.71   0.49  0.22
-    4 H    1     0.75   0.47  0.28
-    5 H    1     0.75   0.47  0.28
-    6 Cl  17    17.95   2.00  1.96  5.91  1.05  2.94  0.99  3.11
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.733705      0.000000      9.519682
-     1   0 1 0      1.206396      0.000000     11.020397
-     1   0 0 1     -1.018470      0.000000     17.856317
-
-     2   2 0 0    -20.162572      0.000000     12.383243
-     2   1 1 0      1.578430      0.000000    -28.326440
-     2   1 0 1     -0.199485      0.000000      4.954687
-     2   0 2 0    -41.479703      0.000000    418.457324
-     2   0 1 1     -2.257281      0.000000     42.945208
-     2   0 0 2    -20.674963      0.000000     23.821753
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.196977   1.999435   0.032054   -0.004731  -0.052007  -0.020943
-   2 F       0.111867   5.059278   1.323403    0.023594   0.030014   0.048290
-   3 H       0.813616   1.858319   1.709108   -0.010012   0.042521  -0.007140
-   4 H       0.771824   1.749662  -1.764395    0.000878  -0.017597  -0.013529
-   5 H      -2.143867   1.344058  -0.046615   -0.008684  -0.018465  -0.008472
-   6 Cl      0.603127  -3.027162   0.344427   -0.001045   0.015532   0.001794
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     4
- neb: final energy  -595.68709728456258     
+ neb: final energy  -595.56734123566218     
  neb: running bead                     5
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.52575821    0.90453987   -1.03424889     2.000
+     2    1.01601523    7.44737047    3.47545280     1.720
+     3   -0.03056153    2.98751095    0.41095282     1.300
+     4    0.75028671    0.99039729   -2.70150886     1.300
+     5   -2.70869502    0.39431162   -1.92493475     1.300
+     6    0.98894982   -3.05439668    1.48747964     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     20,     0 )       0
+    2 (     32,     0 )       0
+    3 (     18,     0 )       0
+    4 (     15,     0 )       0
+    5 (     18,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      131
+ molecular surface =    128.020 angstrom**2
+ molecular volume  =     77.145 angstrom**3
+ G(cav/disp)       =      1.500 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -144405,31 +99543,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.16986109    1.68362261    0.00166784     2.000
-     2    0.33881151    5.16483531    1.73691271     1.720
-     3    0.78477338    2.04038897    1.70106004     1.300
-     4    0.78227577    1.72434697   -1.79062976     1.300
-     5   -2.16602097    1.31866096   -0.05367907     1.300
-     6    0.58275627   -2.88654457    0.33189563     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   157 )     157
-    2 (     24,   414 )     414
-    3 (      8,    89 )      89
-    4 (     12,   159 )     159
-    5 (     14,   145 )     145
-    6 (     28,   482 )     482
- number of -cosmo- surface points =      105
- molecular surface =     89.193 angstrom**2
- molecular volume  =     54.837 angstrom**3
- G(cav/disp)       =      1.306 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -144465,7 +99578,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at     315.5s
+ Forming initial guess at     315.0s
 
 
  Loading old vectors from job with title :
@@ -144473,7 +99586,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     315.5s
+ Starting SCF solution at     315.0s
 
 
 
@@ -144487,293 +99600,275 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.901D+04 #integrals = 1.764D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6449386127  1.38D-02  4.81D-03    309.6
-                 2     -595.6449660686  9.09D-04  7.19D-04    309.7
-                 3     -595.6449661727  1.52D-04  1.21D-04    309.7
-                 4     -595.6449665420  2.59D-05  1.89D-05    309.8
-                 5     -595.6449663207  1.65D-06  1.25D-06    309.9
-                 6     -595.6449664492  1.56D-06  6.53D-07    310.0
-                 7     -595.6449663578  1.03D-06  6.81D-07    310.1
-                 8     -595.6449663184  2.74D-07  9.49D-08    310.2
+                 1     -595.5071788264  2.56D-02  1.01D-02    315.0
+                 2     -595.5072393839  1.26D-03  8.96D-04    315.1
+                 3     -595.5072400763  3.52D-04  2.73D-04    315.4
+                 4     -595.5072401352  1.05D-04  8.22D-05    315.6
+                 5     -595.5072401390  3.13D-05  2.47D-05    315.8
+                 6     -595.5072401370  9.37D-06  7.40D-06    316.0
+                 7     -595.5072401363  2.81D-06  2.22D-06    316.2
+                 8     -595.5072401342  8.43D-07  6.72D-07    316.3
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6449663184
- (electrostatic) solvation energy =       595.6449663184 (******** kcal/mol)
+                 sol phase energy =      -595.5072401342
+ (electrostatic) solvation energy =       595.5072401342 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.644966318442
-      One-electron energy =  -1001.849942405096
-      Two-electron energy =    318.917904799425
- Nuclear repulsion energy =     80.782983612830
-             COSMO energy =      6.504087674400
+         Total SCF energy =   -595.507240134230
+      One-electron energy =   -963.643451412391
+      Two-electron energy =    300.059921403987
+ Nuclear repulsion energy =     62.112217619054
+             COSMO energy =      5.964072255120
 
-        Time for solution =      0.7s
+        Time for solution =      1.4s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0018
-    2  -25.9147
-    3  -11.2538
-    4  -10.3911
-    5   -7.8542
-    6   -7.8533
-    7   -7.8533
-    8   -1.3241
-    9   -0.9899
-   10   -0.9248
-   11   -0.6351
-   12   -0.6145
-   13   -0.4319
-   14   -0.4264
-   15   -0.4191
-   16   -0.3844
-   17   -0.3841
-   18   -0.3509
-   19    0.1390
-   20    0.2955
-   21    0.3472
-   22    0.3858
-   23    0.7402
-   24    0.8359
-   25    0.8374
-   26    0.9239
-   27    0.9530
-   28    0.9614
+    1 -104.0518
+    2  -25.7545
+    3  -11.3522
+    4  -10.4392
+    5   -7.9023
+    6   -7.9009
+    7   -7.9009
+    8   -1.1989
+    9   -1.0057
+   10   -0.9275
+   11   -0.5877
+   12   -0.5702
+   13   -0.4175
+   14   -0.4154
+   15   -0.4149
+   16   -0.3082
+   17   -0.3081
+   18   -0.3059
+   19    0.0112
+   20    0.1890
+   21    0.2570
+   22    0.2963
+   23    0.7113
+   24    0.7993
+   25    0.8155
+   26    0.8910
+   27    0.9434
+   28    1.0175
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.324054D+00
-              MO Center=  1.8D-01,  2.7D+00,  9.1D-01, r^2= 4.1D-01
+ Vector    8  Occ=2.000000D+00  E=-1.198870D+00
+              MO Center=  5.4D-01,  3.9D+00,  1.8D+00, r^2= 3.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.812947  2 F  s                 10     -0.251378  2 F  s          
-    11      0.233564  2 F  s          
+    15      0.842526  2 F  s                 10     -0.254354  2 F  s          
+    11      0.224936  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-9.898620D-01
-              MO Center=  1.7D-01, -7.1D-01,  1.1D-01, r^2= 2.1D+00
+ Vector    9  Occ=2.000000D+00  E=-1.005703D+00
+              MO Center=  4.6D-01, -1.4D+00,  6.6D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.460164  6 Cl s                 34      0.431862  6 Cl s          
-    26     -0.377727  6 Cl s                  6      0.335134  1 C  s          
+    30      0.553045  6 Cl s                 34      0.513411  6 Cl s          
+    26     -0.449183  6 Cl s                  6      0.174295  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.247722D-01
-              MO Center=  3.4D-02,  1.1D-01,  4.9D-02, r^2= 2.5D+00
+ Vector   10  Occ=2.000000D+00  E=-9.275167D-01
+              MO Center= -1.7D-01,  3.8D-01, -6.4D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.508037  1 C  s                 34     -0.356806  6 Cl s          
-    30     -0.319460  6 Cl s                 26      0.273548  6 Cl s          
-     2      0.195730  1 C  s                  1     -0.176014  1 C  s          
+     6      0.616688  1 C  s                  2      0.216060  1 C  s          
+     1     -0.201318  1 C  s                 34     -0.173740  6 Cl s          
+    21      0.163746  4 H  s                 30     -0.161780  6 Cl s          
 
- Vector   11  Occ=2.000000D+00  E=-6.350961D-01
-              MO Center=  2.0D-02,  1.1D+00,  2.3D-01, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-5.877170D-01
+              MO Center= -4.6D-01,  4.1D-01, -7.8D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.344663  1 C  pz                 9      0.260785  1 C  pz         
-    19      0.247144  3 H  s                  3      0.197306  1 C  px         
-     7      0.150504  1 C  px         
+     3      0.374518  1 C  px                 7      0.313026  1 C  px         
+    21      0.220373  4 H  s                 23     -0.203146  5 H  s          
+    24     -0.190773  5 H  s                 22      0.174875  4 H  s          
+     5     -0.152211  1 C  pz         
 
- Vector   12  Occ=2.000000D+00  E=-6.145256D-01
-              MO Center= -2.0D-01,  8.6D-01, -2.0D-01, r^2= 1.2D+00
+ Vector   12  Occ=2.000000D+00  E=-5.702249D-01
+              MO Center= -2.3D-01,  8.1D-01, -3.3D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.346978  1 C  px                 7      0.258333  1 C  px         
-    21      0.230173  4 H  s                 23     -0.229257  5 H  s          
-     5     -0.205574  1 C  pz                22      0.165598  4 H  s          
-    24     -0.165363  5 H  s                  9     -0.153317  1 C  pz         
+     5      0.302250  1 C  pz                 9      0.275871  1 C  pz         
+    20      0.228185  3 H  s                 19      0.224157  3 H  s          
+     4      0.221153  1 C  py                 8      0.215842  1 C  py         
 
- Vector   13  Occ=2.000000D+00  E=-4.318973D-01
-              MO Center=  1.9D-01,  9.0D-01,  5.1D-01, r^2= 4.7D+00
+ Vector   13  Occ=2.000000D+00  E=-4.175466D-01
+              MO Center=  4.1D-01, -1.3D+00,  6.1D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.328448  6 Cl py                18      0.320049  2 F  pz         
-    36      0.295896  6 Cl py                14      0.264838  2 F  pz         
-     8     -0.230260  1 C  py                17      0.216363  2 F  py         
-    13      0.178814  2 F  py                16      0.159803  2 F  px         
-    28     -0.155874  6 Cl py         
+    33      0.414949  6 Cl pz                37      0.403601  6 Cl pz         
+    32     -0.301550  6 Cl py                36     -0.298992  6 Cl py         
+    29     -0.196412  6 Cl pz         
 
- Vector   14  Occ=2.000000D+00  E=-4.263558D-01
-              MO Center=  1.7D-01,  2.7D+00,  9.0D-01, r^2= 5.7D-01
+ Vector   14  Occ=2.000000D+00  E=-4.153747D-01
+              MO Center=  5.1D-01, -1.6D+00,  7.7D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.535074  2 F  px                12      0.439852  2 F  px         
-    18     -0.320916  2 F  pz                14     -0.263756  2 F  pz         
+    31      0.564875  6 Cl px                35      0.539853  6 Cl px         
+    27     -0.264809  6 Cl px         
 
- Vector   15  Occ=2.000000D+00  E=-4.190992D-01
-              MO Center=  1.8D-01,  2.2D+00,  8.0D-01, r^2= 2.2D+00
+ Vector   15  Occ=2.000000D+00  E=-4.148628D-01
+              MO Center=  5.0D-01, -1.6D+00,  7.5D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.364615  2 F  py                18     -0.362543  2 F  pz         
-    13      0.301519  2 F  py                14     -0.299023  2 F  pz         
-    16     -0.272927  2 F  px                12     -0.225254  2 F  px         
-     6      0.168998  1 C  s                 20     -0.165228  3 H  s          
-    36      0.155547  6 Cl py         
+    32      0.420305  6 Cl py                36      0.404534  6 Cl py         
+    33      0.379741  6 Cl pz                37      0.359839  6 Cl pz         
+    28     -0.197935  6 Cl py                29     -0.177191  6 Cl pz         
 
- Vector   16  Occ=2.000000D+00  E=-3.843517D-01
-              MO Center=  3.1D-01, -1.4D+00,  1.9D-01, r^2= 1.5D+00
+ Vector   16  Occ=2.000000D+00  E=-3.081634D-01
+              MO Center=  5.4D-01,  3.9D+00,  1.8D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.529690  6 Cl pz                33      0.519913  6 Cl pz         
-    29     -0.246863  6 Cl pz                35      0.205083  6 Cl px         
-    31      0.200675  6 Cl px         
+    16      0.605003  2 F  px                12      0.469037  2 F  px         
+    17     -0.206146  2 F  py                13     -0.159914  2 F  py         
 
- Vector   17  Occ=2.000000D+00  E=-3.840574D-01
-              MO Center=  3.0D-01, -1.5D+00,  1.7D-01, r^2= 1.3D+00
+ Vector   17  Occ=2.000000D+00  E=-3.081279D-01
+              MO Center=  5.4D-01,  3.9D+00,  1.8D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.530755  6 Cl px                31      0.521727  6 Cl px         
-    27     -0.247626  6 Cl px                37     -0.203980  6 Cl pz         
-    33     -0.200669  6 Cl pz         
+    18      0.536649  2 F  pz                14      0.416036  2 F  pz         
+    17     -0.301059  2 F  py                13     -0.233500  2 F  py         
+    16     -0.213012  2 F  px                12     -0.165175  2 F  px         
 
- Vector   18  Occ=2.000000D+00  E=-3.508535D-01
-              MO Center=  2.5D-01,  4.8D-01,  5.2D-01, r^2= 5.4D+00
+ Vector   18  Occ=2.000000D+00  E=-3.059338D-01
+              MO Center=  5.3D-01,  3.9D+00,  1.8D+00, r^2= 5.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.444912  6 Cl py                17     -0.397796  2 F  py         
-    32      0.398509  6 Cl py                13     -0.317348  2 F  py         
-    28     -0.190899  6 Cl py                18     -0.175989  2 F  pz         
+    17      0.537411  2 F  py                13      0.414885  2 F  py         
+    18      0.345817  2 F  pz                14      0.266823  2 F  pz         
 
- Vector   19  Occ=0.000000D+00  E= 1.389886D-01
-              MO Center= -4.3D-02,  8.9D-01,  8.7D-02, r^2= 2.1D+00
+ Vector   19  Occ=0.000000D+00  E= 1.115967D-02
+              MO Center= -1.1D-01,  3.0D-02, -2.2D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.721184  1 C  py                 4      0.441544  1 C  py         
-    36      0.296294  6 Cl py                17      0.228975  2 F  py         
-    32      0.189092  6 Cl py                18      0.165827  2 F  pz         
-    15     -0.157363  2 F  s                 13      0.152810  2 F  py         
+     8     -0.474769  1 C  py                 6      0.470361  1 C  s          
+     9      0.337977  1 C  pz                 4     -0.295150  1 C  py         
+    36     -0.282869  6 Cl py                 5      0.215541  1 C  pz         
+    32     -0.213448  6 Cl py                37      0.177046  6 Cl pz         
+    20     -0.167583  3 H  s                  7      0.161529  1 C  px         
 
- Vector   20  Occ=0.000000D+00  E= 2.955442D-01
-              MO Center= -3.0D-01,  8.1D-01, -3.6D-01, r^2= 3.1D+00
+ Vector   20  Occ=0.000000D+00  E= 1.889941D-01
+              MO Center= -4.2D-01,  1.0D+00, -2.6D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.129104  1 C  s                 24     -1.272215  5 H  s          
-    22     -1.262731  4 H  s                 20     -0.558413  3 H  s          
-     9     -0.362090  1 C  pz                 7     -0.206799  1 C  px         
-     1     -0.159517  1 C  s          
+     6      1.130071  1 C  s                 20     -1.039006  3 H  s          
+    24     -0.723980  5 H  s                  8      0.521925  1 C  py         
+     7     -0.285203  1 C  px                22     -0.208506  4 H  s          
+     4      0.205354  1 C  py         
 
- Vector   21  Occ=0.000000D+00  E= 3.471694D-01
-              MO Center= -3.5D-01,  8.0D-01, -4.9D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 2.569966D-01
+              MO Center= -8.8D-01,  5.8D-01, -6.4D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.532145  4 H  s                 24     -1.514082  5 H  s          
-     7     -1.217724  1 C  px                 9      0.732554  1 C  pz         
-     3     -0.262209  1 C  px                 8     -0.165556  1 C  py         
-     5      0.157389  1 C  pz         
+    24      1.300073  5 H  s                 20     -0.809362  3 H  s          
+     7      0.742312  1 C  px                 9      0.582739  1 C  pz         
+     8      0.521914  1 C  py                 6     -0.391511  1 C  s          
+     3      0.241051  1 C  px                 5      0.186308  1 C  pz         
+     4      0.175697  1 C  py         
 
- Vector   22  Occ=0.000000D+00  E= 3.857586D-01
-              MO Center=  3.7D-01,  1.0D+00,  8.3D-01, r^2= 2.3D+00
+ Vector   22  Occ=0.000000D+00  E= 2.963318D-01
+              MO Center=  3.4D-01,  5.2D-01, -1.4D+00, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.185173  3 H  s                  9     -1.302772  1 C  pz         
-     7     -0.747888  1 C  px                 6     -0.665558  1 C  s          
-    24     -0.632158  5 H  s                 22     -0.606925  4 H  s          
-     8     -0.244708  1 C  py                 5     -0.217517  1 C  pz         
-    15     -0.152353  2 F  s          
+    22      1.885101  4 H  s                  6     -1.082110  1 C  s          
+     9      0.838137  1 C  pz                 7     -0.742499  1 C  px         
+     5      0.210548  1 C  pz                 3     -0.194991  1 C  px         
+    24     -0.154008  5 H  s          
 
- Vector   23  Occ=0.000000D+00  E= 7.401668D-01
-              MO Center=  3.5D-01, -1.8D+00,  1.9D-01, r^2= 2.1D+00
+ Vector   23  Occ=0.000000D+00  E= 7.113183D-01
+              MO Center=  5.8D-01, -1.8D+00,  8.6D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.740375  6 Cl s                 34     -1.612385  6 Cl s          
-    26     -0.412779  6 Cl s                 32     -0.348649  6 Cl py         
-    36      0.310160  6 Cl py                 6     -0.207738  1 C  s          
-     4     -0.155581  1 C  py         
+    30      1.762667  6 Cl s                 34     -1.641189  6 Cl s          
+    26     -0.415387  6 Cl s                 32     -0.224887  6 Cl py         
+    36      0.204571  6 Cl py                 4     -0.175968  1 C  py         
 
- Vector   24  Occ=0.000000D+00  E= 8.359150D-01
-              MO Center=  1.6D-01, -9.7D-01,  1.4D-01, r^2= 2.8D+00
+ Vector   24  Occ=0.000000D+00  E= 7.992881D-01
+              MO Center=  3.0D-01, -1.1D+00,  4.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.080820  6 Cl pz                37     -0.965639  6 Cl pz         
-     9     -0.714146  1 C  pz                 5      0.314682  1 C  pz         
-    29     -0.315954  6 Cl pz                21     -0.275966  4 H  s          
-    19      0.240320  3 H  s                 22     -0.176352  4 H  s          
-    20      0.166847  3 H  s          
+    31      0.815649  6 Cl px                35     -0.741411  6 Cl px         
+    33     -0.667961  6 Cl pz                37      0.611276  6 Cl pz         
+     7     -0.405950  1 C  px                 9      0.380533  1 C  pz         
+     3      0.313395  1 C  px                21      0.302524  4 H  s          
+     5     -0.263379  1 C  pz                27     -0.237374  6 Cl px         
 
- Vector   25  Occ=0.000000D+00  E= 8.373516D-01
-              MO Center=  2.7D-01, -9.5D-01,  1.2D-01, r^2= 2.8D+00
+ Vector   25  Occ=0.000000D+00  E= 8.155046D-01
+              MO Center=  4.5D-01, -1.4D+00,  6.6D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.065338  6 Cl px                35     -0.953273  6 Cl px         
-     7     -0.675236  1 C  px                27     -0.311305  6 Cl px         
-     3      0.308939  1 C  px                23     -0.301826  5 H  s          
-    32      0.192218  6 Cl py                24     -0.186406  5 H  s          
-    36     -0.173664  6 Cl py                19      0.164475  3 H  s          
+    33      0.719991  6 Cl pz                32      0.670390  6 Cl py         
+    37     -0.672649  6 Cl pz                31      0.643950  6 Cl px         
+    36     -0.622222  6 Cl py                35     -0.601551  6 Cl px         
+    29     -0.208291  6 Cl pz                 9     -0.198200  1 C  pz         
+    28     -0.194055  6 Cl py                27     -0.186282  6 Cl px         
 
- Vector   26  Occ=0.000000D+00  E= 9.239196D-01
-              MO Center=  1.7D-01, -9.0D-01,  7.3D-02, r^2= 3.0D+00
+ Vector   26  Occ=0.000000D+00  E= 8.909552D-01
+              MO Center=  3.9D-01, -1.2D+00,  5.5D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36     -1.193247  6 Cl py                32      1.118579  6 Cl py         
-    34     -0.528847  6 Cl s                 30      0.473542  6 Cl s          
-     8     -0.370080  1 C  py                28     -0.316022  6 Cl py         
-    21      0.314447  4 H  s                 23      0.304163  5 H  s          
-     9      0.275042  1 C  pz                 7      0.188588  1 C  px         
+    32      0.969449  6 Cl py                36     -0.966570  6 Cl py         
+    33     -0.525396  6 Cl pz                37      0.520420  6 Cl pz         
+    31     -0.401371  6 Cl px                35      0.401321  6 Cl px         
+    34     -0.334103  6 Cl s                 30      0.324669  6 Cl s          
+    28     -0.276707  6 Cl py                21      0.206970  4 H  s          
 
- Vector   27  Occ=0.000000D+00  E= 9.529750D-01
-              MO Center=  1.1D-01,  3.5D-01,  1.5D-01, r^2= 3.3D+00
+ Vector   27  Occ=0.000000D+00  E= 9.434273D-01
+              MO Center= -1.6D-01, -8.2D-02, -5.8D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.237952  1 C  px                 3     -0.646560  1 C  px         
-    35     -0.624194  6 Cl px                31      0.562663  6 Cl px         
-     9     -0.521523  1 C  pz                23      0.443965  5 H  s          
-    21     -0.384019  4 H  s                  5      0.274101  1 C  pz         
-    37      0.274874  6 Cl pz                33     -0.248266  6 Cl pz         
+     9     -0.893939  1 C  pz                 7      0.866029  1 C  px         
+     5      0.565918  1 C  pz                 3     -0.526831  1 C  px         
+    35     -0.521165  6 Cl px                21     -0.472828  4 H  s          
+    31      0.471057  6 Cl px                37      0.458953  6 Cl pz         
+    33     -0.440365  6 Cl pz                 6      0.256125  1 C  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.614394D-01
-              MO Center= -9.5D-02,  2.3D-01, -6.3D-02, r^2= 3.2D+00
+ Vector   28  Occ=0.000000D+00  E= 1.017478D+00
+              MO Center= -3.2D-01,  6.8D-01, -6.2D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.311447  1 C  pz                 5     -0.666176  1 C  pz         
-    37     -0.614468  6 Cl pz                 7      0.572219  1 C  px         
-    33      0.552796  6 Cl pz                19     -0.426864  3 H  s          
-     3     -0.316391  1 C  px                35     -0.280770  6 Cl px         
-    21      0.259804  4 H  s                 31      0.259304  6 Cl px         
+     9      0.723727  1 C  pz                 7      0.688034  1 C  px         
+     8     -0.648991  1 C  py                 4      0.639282  1 C  py         
+     3     -0.570565  1 C  px                34     -0.529339  6 Cl s          
+     5     -0.502962  1 C  pz                30      0.389523  6 Cl s          
+    23      0.372588  5 H  s                 36     -0.319251  6 Cl py         
 
 
  center of mass
  --------------
- x =   0.35038335 y =   0.32629181 z =   0.64472747
+ x =   0.66054487 y =   0.72386969 z =   1.46953132
 
  moments of inertia (a.u.)
  ------------------
-         872.412935928567          36.802167043599          -2.406085705175
-          36.802167043599          50.539236363564        -122.765862743149
-          -2.406085705175        -122.765862743149         845.670933851558
+        1545.717235613546           0.988580968757         -61.282082174380
+           0.988580968757         216.948015017297        -246.020275031563
+         -61.282082174380        -246.020275031563        1398.748967087855
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.37   1.99  0.43  1.41  1.13  1.41
-    2 F    9     9.69   1.98  0.43  2.45  1.57  3.25
-    3 H    1     0.66   0.46  0.20
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.72   0.48  0.24
-    6 Cl  17    17.84   2.00  1.96  5.91  1.06  2.94  0.97  3.01
+    1 C    6     6.35   1.99  0.39  1.26  1.21  1.50
+    2 F    9     9.98   1.98  0.41  2.48  1.61  3.50
+    3 H    1     0.68   0.32  0.36
+    4 H    1     0.67   0.45  0.22
+    5 H    1     0.67   0.36  0.31
+    6 Cl  17    17.66   2.00  1.96  5.91  1.09  2.91  0.95  2.85
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -144782,19 +99877,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.852201      0.000000     11.338022
-     1   0 1 0     -0.143504      0.000000     12.597393
-     1   0 0 1     -1.524364      0.000000     21.141198
+     1   1 0 0     -2.059293      0.000000     20.812765
+     1   0 1 0     -4.430799      0.000000     24.901050
+     1   0 0 1     -5.317008      0.000000     46.145245
 
-     2   2 0 0    -19.832426      0.000000     12.899010
-     2   1 1 0      0.308022      0.000000    -14.469413
-     2   1 0 1     -0.552094      0.000000      8.633167
-     2   0 2 0    -44.891207      0.000000    407.609023
-     2   0 1 1     -5.320863      0.000000     64.780498
-     2   0 0 2    -21.591199      0.000000     35.127280
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -20.491345      0.000000     35.476375
+     2   1 1 0     -5.645126      0.000000     13.479104
+     2   1 0 1     -3.369366      0.000000     63.224928
+     2   0 2 0    -78.453645      0.000000    672.739451
+     2   0 1 1    -23.295559      0.000000    147.889881
+     2   0 0 2    -31.276241      0.000000    163.913507
 
                               NWChem Gradients Module
                               -----------------------
@@ -144811,42 +99903,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.169861   1.683623   0.001668   -0.004747  -0.011669  -0.011505
-   2 F       0.338812   5.164835   1.736913    0.011829   0.008514   0.022737
-   3 H       0.784773   2.040389   1.701060   -0.004782   0.017584  -0.004256
-   4 H       0.782276   1.724347  -1.790630    0.000047  -0.009151  -0.005989
-   5 H      -2.166021   1.318661  -0.053679   -0.003130  -0.010162  -0.004040
-   6 Cl      0.582756  -2.886545   0.331896    0.000783   0.004884   0.003054
+   1 C      -0.525758   0.904540  -1.034249    0.031468  -0.064952   0.014274
+   2 F       1.016015   7.447370   3.475453    0.000963   0.006102   0.004517
+   3 H      -0.030562   2.987511   0.410953    0.023211   0.085546   0.035947
+   4 H       0.750287   0.990397  -2.701509    0.001569   0.018996  -0.027555
+   5 H      -2.708695   0.394312  -1.924935   -0.071820  -0.007689  -0.051878
+   6 Cl      0.988950  -3.054397   1.487480    0.014609  -0.038004   0.024695
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     5
- neb: final energy  -595.64496631844190     
+ neb: final energy  -595.50724013422951     
  neb: running bead                     6
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.59041193    0.88097424   -1.20114275     2.000
+     2    1.57878265    8.58737125    4.11808011     1.720
+     3    0.22354831    3.40077063    0.61217647     1.300
+     4    0.75551894    0.99138973   -2.71013751     1.300
+     5   -3.07714944   -0.05416361   -2.33687126     1.300
+     6    1.52008338   -4.02621671    1.74650198     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     22,     0 )       0
+    4 (     12,     0 )       0
+    5 (     21,     0 )       0
+    6 (     30,     0 )       0
+ number of -cosmo- surface points =      143
+ molecular surface =    142.546 angstrom**2
+ molecular volume  =     85.693 angstrom**3
+ G(cav/disp)       =      1.573 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -144855,31 +99973,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.13887637    1.41970127   -0.00886535     2.000
-     2    0.61112469    5.17449860    2.20210817     1.720
-     3    0.74216943    2.21019893    1.66797125     1.300
-     4    0.77872086    1.70745298   -1.79749042     1.300
-     5   -2.16673533    1.30678938   -0.06041672     1.300
-     6    0.56232559   -2.70545933    0.31978519     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   161 )     161
-    2 (     26,   438 )     438
-    3 (      5,    58 )      58
-    4 (     11,   165 )     165
-    5 (     16,   154 )     154
-    6 (     28,   473 )     473
- number of -cosmo- surface points =      106
- molecular surface =     89.628 angstrom**2
- molecular volume  =     55.109 angstrom**3
- G(cav/disp)       =      1.308 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -144915,7 +100008,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at     316.7s
+ Forming initial guess at     316.5s
 
 
  Loading old vectors from job with title :
@@ -144923,7 +100016,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     316.7s
+ Starting SCF solution at     316.5s
 
 
 
@@ -144937,287 +100030,276 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.912D+04 #integrals = 1.774D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6402846085  2.63D-02  7.94D-03    310.8
-                 2     -595.6403795906  2.08D-03  1.37D-03    310.9
-                 3     -595.6403824270  4.26D-04  3.00D-04    310.9
-                 4     -595.6403826039  8.64D-05  6.16D-05    311.0
-                 5     -595.6403825159  1.67D-05  1.16D-05    311.1
-                 6     -595.6403825842  7.59D-07  5.16D-07    311.2
+                 1     -595.3600699729  2.12D-02  9.31D-03    316.6
+                 2     -595.3601168149  7.07D-04  3.73D-04    316.7
+                 3     -595.3601169425  1.05D-04  5.26D-05    317.0
+                 4     -595.3601169467  2.10D-05  1.01D-05    317.2
+                 5     -595.3601169412  5.01D-06  3.11D-06    317.4
+                 6     -595.3601169370  1.40D-06  9.59D-07    317.6
+                 7     -595.3601169466  4.39D-07  2.95D-07    317.7
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6403825842
- (electrostatic) solvation energy =       595.6403825842 (******** kcal/mol)
+                 sol phase energy =      -595.3601169466
+ (electrostatic) solvation energy =       595.3601169466 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.640382584157
-      One-electron energy =  -1003.730385379664
-      Two-electron energy =    319.857901735897
- Nuclear repulsion energy =     81.779624231754
-             COSMO energy =      6.452476827857
+         Total SCF energy =   -595.360116946648
+      One-electron energy =   -943.982491474029
+      Two-electron energy =    290.712002429824
+ Nuclear repulsion energy =     51.954931215335
+             COSMO energy =      5.955440882221
 
-        Time for solution =      0.5s
+        Time for solution =      1.2s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0391
-    2  -25.8489
-    3  -11.2350
-    4  -10.4291
-    5   -7.8925
-    6   -7.8906
-    7   -7.8906
-    8   -1.2739
-    9   -1.0265
-   10   -0.9151
-   11   -0.6079
-   12   -0.6062
-   13   -0.4427
-   14   -0.4113
-   15   -0.4095
-   16   -0.3781
-   17   -0.3727
-   18   -0.3374
-   19    0.1375
-   20    0.3012
-   21    0.3479
-   22    0.4287
-   23    0.7354
-   24    0.8177
-   25    0.8211
-   26    0.9008
-   27    0.9589
-   28    0.9754
+    1 -103.9956
+    2  -25.7459
+    3  -11.3942
+    4  -10.3843
+    5   -7.8473
+    6   -7.8469
+    7   -7.8469
+    8   -1.1934
+    9   -0.9588
+   10   -0.9299
+   11   -0.5782
+   12   -0.5183
+   13   -0.3789
+   14   -0.3779
+   15   -0.3760
+   16   -0.3024
+   17   -0.3024
+   18   -0.3019
+   19   -0.0280
+   20    0.0671
+   21    0.1639
+   22    0.2995
+   23    0.7108
+   24    0.8268
+   25    0.8311
+   26    0.8538
+   27    0.9016
+   28    0.9922
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.273944D+00
-              MO Center=  3.2D-01,  2.7D+00,  1.2D+00, r^2= 4.0D-01
+ Vector    8  Occ=2.000000D+00  E=-1.193413D+00
+              MO Center=  8.4D-01,  4.5D+00,  2.2D+00, r^2= 3.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.818975  2 F  s                 10     -0.251775  2 F  s          
-    11      0.230295  2 F  s          
+    15      0.843297  2 F  s                 10     -0.254357  2 F  s          
+    11      0.224342  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.026546D+00
-              MO Center=  2.0D-01, -8.9D-01,  1.2D-01, r^2= 1.6D+00
+ Vector    9  Occ=2.000000D+00  E=-9.587945D-01
+              MO Center=  7.6D-01, -2.0D+00,  8.4D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.502492  6 Cl s                 34      0.447564  6 Cl s          
-    26     -0.406988  6 Cl s                  6      0.290356  1 C  s          
+    30      0.547089  6 Cl s                 34      0.545234  6 Cl s          
+    26     -0.455220  6 Cl s          
 
- Vector   10  Occ=2.000000D+00  E=-9.151373D-01
-              MO Center= -1.7D-02,  3.1D-01, -5.9D-04, r^2= 2.1D+00
+ Vector   10  Occ=2.000000D+00  E=-9.299145D-01
+              MO Center= -8.3D-02,  3.8D-01, -8.3D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.563564  1 C  s                 34     -0.315220  6 Cl s          
-    30     -0.270895  6 Cl s                 26      0.231025  6 Cl s          
-     2      0.199980  1 C  s                  1     -0.187831  1 C  s          
+     6      0.608583  1 C  s                  2      0.230855  1 C  s          
+    21      0.206382  4 H  s                  1     -0.203427  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.078718D-01
-              MO Center=  7.1D-02,  9.8D-01,  2.5D-01, r^2= 1.5D+00
+ Vector   11  Occ=2.000000D+00  E=-5.782342D-01
+              MO Center= -5.7D-01,  4.0D-01, -7.6D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.348146  1 C  pz                 9      0.286088  1 C  pz         
-    19      0.238694  3 H  s                  3      0.165920  1 C  px         
+     3      0.345988  1 C  px                 7      0.295532  1 C  px         
+     6     -0.273911  1 C  s                 21      0.220814  4 H  s          
+     5     -0.211468  1 C  pz                24     -0.192308  5 H  s          
+    22      0.167773  4 H  s                 23     -0.155845  5 H  s          
+     9     -0.153765  1 C  pz         
 
- Vector   12  Occ=2.000000D+00  E=-6.062073D-01
-              MO Center= -2.1D-01,  7.3D-01, -1.9D-01, r^2= 1.3D+00
+ Vector   12  Occ=2.000000D+00  E=-5.183069D-01
+              MO Center= -3.1D-01,  8.0D-01, -4.1D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.351988  1 C  px                 7      0.267400  1 C  px         
-    23     -0.234485  5 H  s                 21      0.219529  4 H  s          
-     5     -0.179516  1 C  pz                24     -0.174973  5 H  s          
-    22      0.164069  4 H  s          
+     9      0.289247  1 C  pz                 5      0.269678  1 C  pz         
+    20      0.253130  3 H  s                  8      0.245421  1 C  py         
+     4      0.209459  1 C  py                19      0.182089  3 H  s          
+     7      0.160801  1 C  px         
 
- Vector   13  Occ=2.000000D+00  E=-4.426621D-01
-              MO Center=  2.3D-01, -5.6D-01,  2.4D-01, r^2= 3.4D+00
+ Vector   13  Occ=2.000000D+00  E=-3.789245D-01
+              MO Center=  8.0D-01, -2.1D+00,  9.2D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.466688  6 Cl py                36      0.420769  6 Cl py         
-    28     -0.221887  6 Cl py                 8     -0.201490  1 C  py         
-     4     -0.153663  1 C  py         
+    35      0.504639  6 Cl px                31      0.490800  6 Cl px         
+    27     -0.233538  6 Cl px                37     -0.207731  6 Cl pz         
+    33     -0.200789  6 Cl pz                36      0.183803  6 Cl py         
+    32      0.176829  6 Cl py         
 
- Vector   14  Occ=2.000000D+00  E=-4.113059D-01
-              MO Center=  3.0D-01, -1.3D+00,  2.0D-01, r^2= 1.8D+00
+ Vector   14  Occ=2.000000D+00  E=-3.779188D-01
+              MO Center=  8.0D-01, -2.1D+00,  9.2D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.501439  6 Cl pz                37      0.484406  6 Cl pz         
-    31      0.268195  6 Cl px                35      0.259053  6 Cl px         
-    29     -0.235463  6 Cl pz         
+    37      0.531492  6 Cl pz                33      0.515568  6 Cl pz         
+    29     -0.245523  6 Cl pz                35      0.170910  6 Cl px         
+    31      0.164637  6 Cl px         
 
- Vector   15  Occ=2.000000D+00  E=-4.095364D-01
-              MO Center=  2.9D-01, -1.4D+00,  1.6D-01, r^2= 1.4D+00
+ Vector   15  Occ=2.000000D+00  E=-3.759809D-01
+              MO Center=  7.7D-01, -2.0D+00,  8.7D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.504185  6 Cl px                35      0.487664  6 Cl px         
-    33     -0.270861  6 Cl pz                37     -0.262030  6 Cl pz         
-    27     -0.236624  6 Cl px         
+    36      0.521519  6 Cl py                32      0.499984  6 Cl py         
+    28     -0.238866  6 Cl py                35     -0.215101  6 Cl px         
+    31     -0.206088  6 Cl px         
 
- Vector   16  Occ=2.000000D+00  E=-3.780913D-01
-              MO Center=  3.2D-01,  2.7D+00,  1.2D+00, r^2= 5.0D-01
+ Vector   16  Occ=2.000000D+00  E=-3.023620D-01
+              MO Center=  8.4D-01,  4.5D+00,  2.2D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.549493  2 F  px                12      0.440841  2 F  px         
-    18     -0.316299  2 F  pz                14     -0.253852  2 F  pz         
+    16      0.524360  2 F  px                12      0.405105  2 F  px         
+    17     -0.298494  2 F  py                18      0.247415  2 F  pz         
+    13     -0.230613  2 F  py                14      0.191143  2 F  pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.727396D-01
-              MO Center=  3.2D-01,  2.6D+00,  1.1D+00, r^2= 9.8D-01
+ Vector   17  Occ=2.000000D+00  E=-3.023599D-01
+              MO Center=  8.4D-01,  4.5D+00,  2.2D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.489251  2 F  pz                14      0.390720  2 F  pz         
-    16      0.312089  2 F  px                12      0.250578  2 F  px         
-    17     -0.214294  2 F  py                20      0.213213  3 H  s          
-    13     -0.180683  2 F  py                 6     -0.156945  1 C  s          
+    18      0.489995  2 F  pz                14      0.378556  2 F  pz         
+    16     -0.362866  2 F  px                12     -0.280342  2 F  px         
+    17     -0.231295  2 F  py                13     -0.178697  2 F  py         
 
- Vector   18  Occ=2.000000D+00  E=-3.373636D-01
-              MO Center=  3.0D-01,  1.9D+00,  9.3D-01, r^2= 3.0D+00
+ Vector   18  Occ=2.000000D+00  E=-3.019189D-01
+              MO Center=  8.3D-01,  4.5D+00,  2.2D+00, r^2= 4.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.519721  2 F  py                13      0.416336  2 F  py         
-    36     -0.250473  6 Cl py                 6      0.239633  1 C  s          
-    18      0.213402  2 F  pz                32     -0.211197  6 Cl py         
-     9      0.184739  1 C  pz                14      0.168716  2 F  pz         
+    17      0.531438  2 F  py                13      0.410266  2 F  py         
+    18      0.351920  2 F  pz                14      0.271671  2 F  pz         
 
- Vector   19  Occ=0.000000D+00  E= 1.374684D-01
-              MO Center=  9.3D-03,  3.4D-01,  5.0D-02, r^2= 2.4D+00
+ Vector   19  Occ=0.000000D+00  E=-2.803216D-02
+              MO Center= -2.8D-01,  4.3D-01, -4.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.786619  1 C  py                36      0.493166  6 Cl py         
-     4      0.414338  1 C  py                 6     -0.358544  1 C  s          
-    32      0.260443  6 Cl py                34      0.211402  6 Cl s          
-    30      0.150992  6 Cl s          
+     6      0.436591  1 C  s                  8     -0.384653  1 C  py         
+    20     -0.340293  3 H  s                  9      0.329124  1 C  pz         
+    24     -0.264278  5 H  s                  4     -0.253118  1 C  py         
+     5      0.230978  1 C  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.011997D-01
-              MO Center= -3.5D-01,  8.0D-01, -4.3D-01, r^2= 3.0D+00
+ Vector   20  Occ=0.000000D+00  E= 6.714544D-02
+              MO Center= -3.6D-01,  9.9D-01, -3.2D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.061695  1 C  s                 24     -1.334099  5 H  s          
-    22     -1.314250  4 H  s                  9     -0.501445  1 C  pz         
-    20     -0.367903  3 H  s                  7     -0.326675  1 C  px         
-     1     -0.150803  1 C  s          
+    20      0.696116  3 H  s                  6     -0.545463  1 C  s          
+     8     -0.483869  1 C  py                24      0.437523  5 H  s          
+     4     -0.270571  1 C  py                 7      0.261892  1 C  px         
+    19      0.183342  3 H  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.479229D-01
-              MO Center= -3.5D-01,  7.9D-01, -4.9D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 1.639469D-01
+              MO Center= -9.4D-01,  4.3D-01, -8.0D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.536858  4 H  s                 24     -1.514370  5 H  s          
-     7     -1.235927  1 C  px                 9      0.739111  1 C  pz         
-     3     -0.254246  1 C  px                 8     -0.169977  1 C  py         
-     5      0.152165  1 C  pz         
+    24      0.976334  5 H  s                 20     -0.550859  3 H  s          
+     7      0.545025  1 C  px                 9      0.439166  1 C  pz         
+     8      0.398180  1 C  py                 6     -0.307064  1 C  s          
+     3      0.257085  1 C  px                 5      0.198211  1 C  pz         
+     4      0.194460  1 C  py                23      0.163148  5 H  s          
 
- Vector   22  Occ=0.000000D+00  E= 4.287402D-01
-              MO Center=  4.0D-01,  1.1D+00,  8.8D-01, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 2.995088D-01
+              MO Center=  4.1D-01,  5.2D-01, -1.4D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.204311  3 H  s                  9     -1.200801  1 C  pz         
-     6     -0.860195  1 C  s                  7     -0.653385  1 C  px         
-    24     -0.452294  5 H  s                 22     -0.444356  4 H  s          
-     8     -0.424659  1 C  py                15     -0.314205  2 F  s          
-    17      0.285090  2 F  py                 5     -0.204370  1 C  pz         
+    22      2.011134  4 H  s                  6     -1.294844  1 C  s          
+     9      0.801253  1 C  pz                 7     -0.761673  1 C  px         
+     3     -0.200383  1 C  px                 5      0.192324  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.354490D-01
-              MO Center=  3.5D-01, -1.8D+00,  1.9D-01, r^2= 2.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.107631D-01
+              MO Center=  6.7D-01, -1.8D+00,  7.1D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.715408  6 Cl s                 34     -1.635805  6 Cl s          
-    32     -0.446284  6 Cl py                26     -0.397461  6 Cl s          
-    36      0.348602  6 Cl py                 6     -0.159319  1 C  s          
+    30      1.730008  6 Cl s                 34     -1.587742  6 Cl s          
+    26     -0.414991  6 Cl s                  4     -0.281234  1 C  py         
+     5      0.182150  1 C  pz         
 
- Vector   24  Occ=0.000000D+00  E= 8.176784D-01
-              MO Center=  2.3D-01, -1.0D+00,  1.5D-01, r^2= 2.5D+00
+ Vector   24  Occ=0.000000D+00  E= 8.268125D-01
+              MO Center=  4.6D-01, -1.4D+00,  5.6D-01, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.024647  6 Cl pz                37     -0.918055  6 Cl pz         
-     9     -0.442058  1 C  pz                31      0.418059  6 Cl px         
-    35     -0.372352  6 Cl px                29     -0.298390  6 Cl pz         
-    19      0.266076  3 H  s                  5      0.254013  1 C  pz         
-    36     -0.174841  6 Cl py                 7     -0.173851  1 C  px         
+    33      0.790445  6 Cl pz                37     -0.710792  6 Cl pz         
+    32     -0.577641  6 Cl py                 7      0.514675  1 C  px         
+    36      0.510841  6 Cl py                 3     -0.367952  1 C  px         
+    30      0.358284  6 Cl s                 34     -0.346145  6 Cl s          
+     9     -0.327514  1 C  pz                 4      0.322189  1 C  py         
 
- Vector   25  Occ=0.000000D+00  E= 8.210670D-01
-              MO Center=  2.5D-01, -1.0D+00,  1.5D-01, r^2= 2.5D+00
+ Vector   25  Occ=0.000000D+00  E= 8.311129D-01
+              MO Center=  4.7D-01, -1.3D+00,  4.1D-01, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.018899  6 Cl px                35     -0.915656  6 Cl px         
-     7     -0.450820  1 C  px                33     -0.439012  6 Cl pz         
-    37      0.395229  6 Cl pz                27     -0.296468  6 Cl px         
-    23     -0.246342  5 H  s                  3      0.241388  1 C  px         
-    21      0.221912  4 H  s                  9      0.199551  1 C  pz         
+    31      0.752952  6 Cl px                35     -0.680655  6 Cl px         
+    32     -0.594566  6 Cl py                 9      0.578096  1 C  pz         
+    36      0.525410  6 Cl py                 5     -0.479845  1 C  pz         
+     7     -0.335904  1 C  px                30      0.297311  6 Cl s          
+    34     -0.290683  6 Cl s                  4      0.256675  1 C  py         
 
- Vector   26  Occ=0.000000D+00  E= 9.008198D-01
-              MO Center=  1.4D-01, -6.9D-01,  6.2D-02, r^2= 3.3D+00
+ Vector   26  Occ=0.000000D+00  E= 8.537945D-01
+              MO Center=  7.7D-01, -2.0D+00,  8.6D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.345336  6 Cl py                32     -1.046905  6 Cl py         
-    34      0.940865  6 Cl s                  8      0.756386  1 C  py         
-    30     -0.720594  6 Cl s                 28      0.289848  6 Cl py         
-    21     -0.280369  4 H  s                 23     -0.271758  5 H  s          
-     9     -0.252391  1 C  pz                 4     -0.250342  1 C  py         
+    31      0.735783  6 Cl px                32      0.710272  6 Cl py         
+    35     -0.685038  6 Cl px                33      0.662888  6 Cl pz         
+    36     -0.660508  6 Cl py                37     -0.617090  6 Cl pz         
+    27     -0.213337  6 Cl px                28     -0.205989  6 Cl py         
+    29     -0.192199  6 Cl pz                 9     -0.155780  1 C  pz         
 
- Vector   27  Occ=0.000000D+00  E= 9.589245D-01
-              MO Center=  9.4D-02,  3.4D-01,  1.7D-01, r^2= 2.9D+00
+ Vector   27  Occ=0.000000D+00  E= 9.016341D-01
+              MO Center=  1.2D-01, -6.5D-01,  9.2D-02, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.268249  1 C  px                 3     -0.649331  1 C  px         
-     9     -0.646282  1 C  pz                35     -0.597327  6 Cl px         
-    31      0.471731  6 Cl px                23      0.458937  5 H  s          
-    21     -0.421705  4 H  s                  5      0.328642  1 C  pz         
-    37      0.309498  6 Cl pz                33     -0.245483  6 Cl pz         
+     9      0.823278  1 C  pz                 7     -0.720137  1 C  px         
+    31     -0.580159  6 Cl px                33      0.568120  6 Cl pz         
+    35      0.561555  6 Cl px                37     -0.544766  6 Cl pz         
+     5     -0.491827  1 C  pz                21      0.455588  4 H  s          
+     3      0.404273  1 C  px                 6     -0.294219  1 C  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.754249D-01
-              MO Center= -9.0D-02,  2.0D-01, -1.1D-01, r^2= 2.8D+00
+ Vector   28  Occ=0.000000D+00  E= 9.921836D-01
+              MO Center= -4.0D-01,  5.8D-01, -5.0D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.294888  1 C  pz                 5     -0.692292  1 C  pz         
-     7      0.638278  1 C  px                37     -0.613670  6 Cl pz         
-    33      0.481145  6 Cl pz                19     -0.425903  3 H  s          
-     3     -0.367572  1 C  px                35     -0.329242  6 Cl px         
-    21      0.279772  4 H  s                 31      0.259996  6 Cl px         
+    24      0.895835  5 H  s                 20     -0.868011  3 H  s          
+     7      0.850767  1 C  px                 8      0.830233  1 C  py         
+     9      0.645475  1 C  pz                 4     -0.583474  1 C  py         
+     3     -0.557843  1 C  px                 5     -0.467258  1 C  pz         
+    19      0.446057  3 H  s                 23     -0.404929  5 H  s          
 
 
  center of mass
  --------------
- x =   0.41972099 y =   0.37689313 z =   0.76417875
+ x =   1.07189001 y =   0.54062018 z =   1.74555132
 
  moments of inertia (a.u.)
  ------------------
-         850.095252870524           6.261879299730          -9.710954779286
-           6.261879299730          73.609185937404        -166.750591302443
-          -9.710954779286        -166.750591302443         800.742655673570
+        2218.892192715430           0.974999256950        -101.102616136121
+           0.974999256950         312.476044957248        -347.670392978714
+        -101.102616136121        -347.670392978714        2032.896734638755
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.49   1.99  0.41  1.43  1.19  1.47
-    2 F    9     9.79   1.98  0.42  2.47  1.58  3.34
-    3 H    1     0.64   0.42  0.21
-    4 H    1     0.73   0.48  0.25
-    5 H    1     0.73   0.48  0.25
-    6 Cl  17    17.62   2.00  1.96  5.91  1.08  2.95  0.94  2.79
+    1 C    6     6.23   1.99  0.42  1.14  1.27  1.41
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.51
+    3 H    1     0.59   0.21  0.39
+    4 H    1     0.65   0.48  0.17
+    5 H    1     0.61   0.25  0.36
+    6 Cl  17    17.93   2.00  1.96  5.91  1.05  2.92  0.99  3.10
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -145226,19 +100308,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.965977      0.000000     13.580554
-     1   0 1 0     -1.551640      0.000000     14.320328
-     1   0 0 1     -2.016147      0.000000     25.012194
+     1   1 0 0     -3.567771      0.000000     34.409907
+     1   0 1 0     -3.514638      0.000000     18.464499
+     1   0 0 1     -7.004734      0.000000     55.111566
 
-     2   2 0 0    -19.898184      0.000000     14.704515
-     2   1 1 0     -1.520083      0.000000      1.552968
-     2   1 0 1     -1.259477      0.000000     15.145330
-     2   0 2 0    -45.404277      0.000000    387.011978
-     2   0 1 1     -8.588128      0.000000     88.308381
-     2   0 0 2    -23.410407      0.000000     51.399209
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -22.476734      0.000000     73.895250
+     2   1 1 0     -7.301031      0.000000     16.530281
+     2   1 0 1     -6.609377      0.000000    113.181274
+     2   0 2 0   -104.362348      0.000000    956.471383
+     2   0 1 1    -28.918042      0.000000    191.903409
+     2   0 0 2    -36.764967      0.000000    226.318866
 
                               NWChem Gradients Module
                               -----------------------
@@ -145255,42 +100334,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.138876   1.419701  -0.008865   -0.006141   0.017442  -0.007808
-   2 F       0.611125   5.174499   2.202108    0.000486   0.000358   0.001189
-   3 H       0.742169   2.210199   1.667971    0.004550  -0.002766   0.006293
-   4 H       0.778721   1.707453  -1.797490    0.001727  -0.000945  -0.002682
-   5 H      -2.166735   1.306789  -0.060417   -0.003237  -0.002766  -0.000113
-   6 Cl      0.562326  -2.705459   0.319785    0.002615  -0.011323   0.003121
+   1 C      -0.590412   0.880974  -1.201143    0.068184  -0.077227  -0.012365
+   2 F       1.578783   8.587371   4.118080    0.000300   0.001098   0.000728
+   3 H       0.223548   3.400771   0.612176    0.029784   0.084238   0.040616
+   4 H       0.755519   0.991390  -2.710138   -0.014806   0.014313   0.002120
+   5 H      -3.077149  -0.054164  -2.336871   -0.083266  -0.023326  -0.054022
+   6 Cl      1.520083  -4.026217   1.746502   -0.000197   0.000904   0.022923
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.39   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     6
- neb: final energy  -595.64038258415655     
+ neb: final energy  -595.36011694664796     
  neb: running bead                     7
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.55890260    0.78673064   -1.22432615     2.000
+     2    1.92638230    9.83698244    4.91354437     1.720
+     3    0.36880739    3.78370644    0.93738404     1.300
+     4    0.75378722    0.99230941   -2.72099877     1.300
+     5   -3.38826979   -0.07626062   -2.83540375     1.300
+     6    1.99719019   -4.96611342    2.44219225     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     27,     0 )       0
+    2 (     32,     0 )       0
+    3 (     23,     0 )       0
+    4 (     14,     0 )       0
+    5 (     23,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      151
+ molecular surface =    153.446 angstrom**2
+ molecular volume  =     91.946 angstrom**3
+ G(cav/disp)       =      1.627 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -145299,31 +100404,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.12913708    1.29847206   -0.00812852     2.000
-     2    0.96931183    5.05095597    2.75248435     1.720
-     3    0.71523571    2.29789663    1.63841743     1.300
-     4    0.75902530    1.68605903   -1.79801694     1.300
-     5   -2.16529787    1.30059635   -0.06498833     1.300
-     6    0.54455204   -2.55042799    0.33584587     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   166 )     166
-    2 (     28,   453 )     453
-    3 (      4,    29 )      29
-    4 (     11,   169 )     169
-    5 (     16,   160 )     160
-    6 (     28,   465 )     465
- number of -cosmo- surface points =      108
- molecular surface =     89.601 angstrom**2
- molecular volume  =     55.146 angstrom**3
- G(cav/disp)       =      1.308 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -145359,7 +100439,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at     317.8s
+ Forming initial guess at     317.9s
 
 
  Loading old vectors from job with title :
@@ -145367,7 +100447,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     317.8s
+ Starting SCF solution at     317.9s
 
 
 
@@ -145381,288 +100461,277 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.902D+04 #integrals = 1.796D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6470734452  2.14D-02  6.43D-03    311.8
-                 2     -595.6471271262  1.48D-03  1.17D-03    311.9
-                 3     -595.6471285464  3.12D-04  2.53D-04    312.0
-                 4     -595.6471291019  6.58D-05  5.35D-05    312.1
-                 5     -595.6471292635  1.29D-05  1.02D-05    312.1
-                 6     -595.6471292572  1.37D-06  1.05D-06    312.2
-                 7     -595.6471293147  7.64D-07  4.03D-07    312.3
+                 1     -595.2441524302  1.75D-02  6.60D-03    317.9
+                 2     -595.2441953413  4.86D-04  2.54D-04    318.1
+                 3     -595.2441954360  1.43D-04  1.11D-04    318.4
+                 4     -595.2441954489  6.86D-05  5.41D-05    318.7
+                 5     -595.2441954500  3.37D-05  2.67D-05    318.9
+                 6     -595.2441954570  1.66D-05  1.31D-05    319.1
+                 7     -595.2441954444  8.15D-06  6.49D-06    319.3
+                 8     -595.2441954732  4.01D-06  3.20D-06    319.4
+                 9     -595.2441954445  1.97D-06  1.60D-06    319.6
+                10     -595.2441954485  9.74D-07  7.77D-07    319.7
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6471293147
- (electrostatic) solvation energy =       595.6471293147 (******** kcal/mol)
+                 sol phase energy =      -595.2441954485
+ (electrostatic) solvation energy =       595.2441954485 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.647129314719
-      One-electron energy =  -1005.691581663451
-      Two-electron energy =    320.760738353359
- Nuclear repulsion energy =     82.817535487460
-             COSMO energy =      6.466178507913
+         Total SCF energy =   -595.244195448488
+      One-electron energy =   -929.548441168078
+      Two-electron energy =    283.743441884867
+ Nuclear repulsion energy =     44.512571906198
+             COSMO energy =      6.048231928525
 
-        Time for solution =      0.6s
+        Time for solution =      1.8s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0600
-    2  -25.8344
-    3  -11.2166
-    4  -10.4512
-    5   -7.9148
-    6   -7.9122
-    7   -7.9122
-    8   -1.2617
-    9   -1.0539
-   10   -0.9047
-   11   -0.5961
-   12   -0.5899
-   13   -0.4637
-   14   -0.4254
-   15   -0.4227
-   16   -0.3671
-   17   -0.3651
-   18   -0.3334
-   19    0.1541
-   20    0.3073
-   21    0.3489
-   22    0.4694
-   23    0.7331
-   24    0.8124
-   25    0.8154
-   26    0.8795
-   27    0.9626
-   28    0.9849
+    1 -103.9801
+    2  -25.7447
+    3  -11.3820
+    4  -10.3695
+    5   -7.8324
+    6   -7.8323
+    7   -7.8323
+    8   -1.1928
+    9   -0.9474
+   10   -0.9145
+   11   -0.5396
+   12   -0.4510
+   13   -0.3695
+   14   -0.3693
+   15   -0.3684
+   16   -0.3017
+   17   -0.3017
+   18   -0.3016
+   19   -0.0617
+   20    0.0386
+   21    0.0975
+   22    0.3076
+   23    0.7234
+   24    0.8312
+   25    0.8569
+   26    0.8651
+   27    0.8862
+   28    0.9842
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.261686D+00
-              MO Center=  5.1D-01,  2.6D+00,  1.4D+00, r^2= 4.0D-01
+ Vector    8  Occ=2.000000D+00  E=-1.192786D+00
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 3.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.819355  2 F  s                 10     -0.251993  2 F  s          
-    11      0.230062  2 F  s          
+    15      0.843396  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224247  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.053917D+00
-              MO Center=  2.0D-01, -8.7D-01,  1.2D-01, r^2= 1.4D+00
+ Vector    9  Occ=2.000000D+00  E=-9.473553D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 8.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.513331  6 Cl s                 34      0.437845  6 Cl s          
-    26     -0.412189  6 Cl s                  6      0.287027  1 C  s          
+    34      0.563862  6 Cl s                 30      0.554871  6 Cl s          
+    26     -0.465029  6 Cl s          
 
- Vector   10  Occ=2.000000D+00  E=-9.047263D-01
-              MO Center= -3.0D-02,  3.2D-01, -1.3D-02, r^2= 2.0D+00
+ Vector   10  Occ=2.000000D+00  E=-9.145006D-01
+              MO Center= -5.4D-02,  4.6D-01, -9.6D-01, r^2= 8.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.587944  1 C  s                 34     -0.312568  6 Cl s          
-    30     -0.264556  6 Cl s                 26      0.222966  6 Cl s          
-     2      0.190873  1 C  s                  1     -0.188761  1 C  s          
+     6      0.603479  1 C  s                  2      0.238347  1 C  s          
+    21      0.229749  4 H  s                  1     -0.205324  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-5.960655D-01
-              MO Center= -1.7D-01,  6.4D-01, -2.0D-01, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-5.396386D-01
+              MO Center= -5.4D-01,  4.2D-01, -6.8D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.326769  1 C  px                 7      0.256314  1 C  px         
-    21      0.223687  4 H  s                 23     -0.219043  5 H  s          
-     5     -0.201625  1 C  pz                22      0.172546  4 H  s          
-    24     -0.169901  5 H  s                  9     -0.159138  1 C  pz         
+     6      0.393435  1 C  s                  3     -0.311034  1 C  px         
+     7     -0.267758  1 C  px                 5      0.255497  1 C  pz         
+    21     -0.218156  4 H  s                  9      0.197555  1 C  pz         
+    24      0.183672  5 H  s                 22     -0.181159  4 H  s          
 
- Vector   12  Occ=2.000000D+00  E=-5.898746D-01
-              MO Center=  7.2D-02,  9.0D-01,  3.0D-01, r^2= 1.7D+00
+ Vector   12  Occ=2.000000D+00  E=-4.509599D-01
+              MO Center= -4.4D-01,  7.0D-01, -5.2D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.317203  1 C  pz                 9      0.279472  1 C  pz         
-    19      0.229406  3 H  s                  3      0.184104  1 C  px         
-     7      0.161282  1 C  px         
+     9      0.296224  1 C  pz                20      0.267834  3 H  s          
+     5      0.246156  1 C  pz                24     -0.239750  5 H  s          
+     8      0.225286  1 C  py                 7      0.208333  1 C  px         
+     4      0.174079  1 C  py                 3      0.156988  1 C  px         
+    19      0.152988  3 H  s                 23     -0.150727  5 H  s          
 
- Vector   13  Occ=2.000000D+00  E=-4.636607D-01
-              MO Center=  2.1D-01, -7.0D-01,  1.8D-01, r^2= 2.6D+00
+ Vector   13  Occ=2.000000D+00  E=-3.694809D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.482438  6 Cl py                36      0.406842  6 Cl py         
-    28     -0.228492  6 Cl py                 8     -0.211325  1 C  py         
-     4     -0.186664  1 C  py         
+    37      0.432407  6 Cl pz                33      0.410745  6 Cl pz         
+    35     -0.387856  6 Cl px                31     -0.369170  6 Cl px         
+    29     -0.196462  6 Cl pz                27      0.176496  6 Cl px         
 
- Vector   14  Occ=2.000000D+00  E=-4.253736D-01
-              MO Center=  2.9D-01, -1.1D+00,  2.3D-01, r^2= 2.0D+00
+ Vector   14  Occ=2.000000D+00  E=-3.693286D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.500886  6 Cl pz                37      0.469091  6 Cl pz         
-    31      0.275836  6 Cl px                35      0.258185  6 Cl px         
-    29     -0.233549  6 Cl pz         
+    36      0.352171  6 Cl py                32      0.335184  6 Cl py         
+    35      0.330709  6 Cl px                37      0.323707  6 Cl pz         
+    31      0.314711  6 Cl px                33      0.308046  6 Cl pz         
+    28     -0.160251  6 Cl py                27     -0.150468  6 Cl px         
 
- Vector   15  Occ=2.000000D+00  E=-4.227029D-01
-              MO Center=  2.6D-01, -1.3D+00,  1.6D-01, r^2= 1.5D+00
+ Vector   15  Occ=2.000000D+00  E=-3.684336D-01
+              MO Center=  1.0D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.504941  6 Cl px                35      0.474125  6 Cl px         
-    33     -0.280323  6 Cl pz                37     -0.263212  6 Cl pz         
-    27     -0.235283  6 Cl px         
+    36      0.460773  6 Cl py                32      0.436639  6 Cl py         
+    35     -0.279788  6 Cl px                31     -0.265719  6 Cl px         
+    37     -0.215803  6 Cl pz                28     -0.208969  6 Cl py         
+    33     -0.203773  6 Cl pz         
 
- Vector   16  Occ=2.000000D+00  E=-3.670652D-01
-              MO Center=  5.1D-01,  2.7D+00,  1.5D+00, r^2= 4.5D-01
+ Vector   16  Occ=2.000000D+00  E=-3.016741D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.572234  2 F  px                12      0.456630  2 F  px         
-    18     -0.284617  2 F  pz                14     -0.227671  2 F  pz         
+    18      0.412145  2 F  pz                16      0.378977  2 F  px         
+    17     -0.334620  2 F  py                14      0.318238  2 F  pz         
+    12      0.292628  2 F  px                13     -0.258380  2 F  py         
 
- Vector   17  Occ=2.000000D+00  E=-3.650941D-01
-              MO Center=  5.1D-01,  2.6D+00,  1.4D+00, r^2= 6.0D-01
+ Vector   17  Occ=2.000000D+00  E=-3.016738D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.505941  2 F  pz                14      0.400159  2 F  pz         
-    16      0.279139  2 F  px                17     -0.265331  2 F  py         
-    12      0.221611  2 F  px                13     -0.219540  2 F  py         
+    16      0.518001  2 F  px                12      0.399976  2 F  px         
+    18     -0.377089  2 F  pz                14     -0.291171  2 F  pz         
 
- Vector   18  Occ=2.000000D+00  E=-3.333995D-01
-              MO Center=  4.3D-01,  2.1D+00,  1.2D+00, r^2= 2.2D+00
+ Vector   18  Occ=2.000000D+00  E=-3.016440D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.503749  2 F  py                13      0.408536  2 F  py         
-     6      0.306273  1 C  s                 18      0.247684  2 F  pz         
-     9      0.235525  1 C  pz                20     -0.221926  3 H  s          
-    14      0.200042  2 F  pz                36     -0.160280  6 Cl py         
-     5      0.154244  1 C  pz         
+    17      0.546384  2 F  py                13      0.421865  2 F  py         
+    18      0.336737  2 F  pz                14      0.259993  2 F  pz         
 
- Vector   19  Occ=0.000000D+00  E= 1.540795D-01
-              MO Center=  3.8D-02,  8.3D-02,  5.0D-02, r^2= 2.5D+00
+ Vector   19  Occ=0.000000D+00  E=-6.174271D-02
+              MO Center= -3.6D-01,  9.2D-01, -2.6D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.845097  1 C  py                36      0.641738  6 Cl py         
-     6     -0.569274  1 C  s                  4      0.377597  1 C  py         
-    34      0.337697  6 Cl s                 32      0.289941  6 Cl py         
-    30      0.155700  6 Cl s          
+    20      0.528826  3 H  s                  6     -0.432721  1 C  s          
+    24      0.370494  5 H  s                  9     -0.230582  1 C  pz         
+     8      0.224427  1 C  py                19      0.208242  3 H  s          
+     5     -0.187772  1 C  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.072588D-01
-              MO Center= -3.7D-01,  7.8D-01, -4.6D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 3.862398D-02
+              MO Center= -2.4D-01,  7.4D-01, -4.3D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.998160  1 C  s                 24     -1.365849  5 H  s          
-    22     -1.337526  4 H  s                  9     -0.587020  1 C  pz         
-     7     -0.395396  1 C  px                20     -0.251792  3 H  s          
-     8      0.231862  1 C  py                30      0.157754  6 Cl s          
+     8      0.607641  1 C  py                20     -0.454615  3 H  s          
+     4      0.363432  1 C  py                 7     -0.246580  1 C  px         
+    24     -0.184432  5 H  s                  6      0.180932  1 C  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.488998D-01
-              MO Center= -3.4D-01,  7.8D-01, -4.8D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 9.747846D-02
+              MO Center= -9.8D-01,  3.8D-01, -9.4D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.530278  4 H  s                 24     -1.499269  5 H  s          
-     7     -1.236173  1 C  px                 9      0.744562  1 C  pz         
-     3     -0.248200  1 C  px                 8     -0.167512  1 C  py         
+    24      0.786462  5 H  s                  7      0.472056  1 C  px         
+     9      0.384679  1 C  pz                20     -0.374966  3 H  s          
+     3      0.275371  1 C  px                 8      0.229954  1 C  py         
+     6     -0.219052  1 C  s                  5      0.214331  1 C  pz         
+    23      0.192755  5 H  s          
 
- Vector   22  Occ=0.000000D+00  E= 4.694242D-01
-              MO Center=  3.8D-01,  1.1D+00,  8.5D-01, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 3.075895D-01
+              MO Center=  4.3D-01,  5.3D-01, -1.5D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.195167  3 H  s                  9     -1.125284  1 C  pz         
-     6     -0.953266  1 C  s                  7     -0.595808  1 C  px         
-     8     -0.546000  1 C  py                15     -0.387390  2 F  s          
-    17      0.340242  2 F  py                24     -0.334446  5 H  s          
-    22     -0.330551  4 H  s                  5     -0.199479  1 C  pz         
+    22      2.054266  4 H  s                  6     -1.353566  1 C  s          
+     9      0.820515  1 C  pz                 7     -0.730585  1 C  px         
+     5      0.197554  1 C  pz                 3     -0.194471  1 C  px         
 
- Vector   23  Occ=0.000000D+00  E= 7.331278D-01
-              MO Center=  3.5D-01, -1.7D+00,  2.1D-01, r^2= 2.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.234246D-01
+              MO Center=  9.7D-01, -2.4D+00,  1.2D+00, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.702093  6 Cl s                 34     -1.672302  6 Cl s          
-    32     -0.490785  6 Cl py                26     -0.386859  6 Cl s          
-    36      0.338206  6 Cl py                 8     -0.196647  1 C  py         
+    30      1.808555  6 Cl s                 34     -1.665914  6 Cl s          
+    26     -0.432373  6 Cl s                  4     -0.182161  1 C  py         
 
- Vector   24  Occ=0.000000D+00  E= 8.123661D-01
-              MO Center=  2.6D-01, -1.1D+00,  2.0D-01, r^2= 2.4D+00
+ Vector   24  Occ=0.000000D+00  E= 8.312010D-01
+              MO Center=  7.7D-01, -2.0D+00,  8.9D-01, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.029774  6 Cl pz                37     -0.938060  6 Cl pz         
-    31      0.468867  6 Cl px                35     -0.422693  6 Cl px         
-    29     -0.298255  6 Cl pz                 9     -0.275202  1 C  pz         
-    19      0.240716  3 H  s                 36     -0.241588  6 Cl py         
-    32      0.221702  6 Cl py                 5      0.204310  1 C  pz         
+    32      0.821979  6 Cl py                36     -0.744746  6 Cl py         
+    33     -0.500818  6 Cl pz                37      0.453607  6 Cl pz         
+     4     -0.430690  1 C  py                31     -0.382315  6 Cl px         
+    35      0.346495  6 Cl px                30     -0.332655  6 Cl s          
+     8      0.328526  1 C  py                 5      0.323359  1 C  pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.154346D-01
-              MO Center=  2.5D-01, -1.1D+00,  1.6D-01, r^2= 2.4D+00
+ Vector   25  Occ=0.000000D+00  E= 8.569289D-01
+              MO Center=  6.3D-01, -1.7D+00,  7.2D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.027474  6 Cl px                35     -0.936878  6 Cl px         
-    33     -0.497844  6 Cl pz                37      0.454672  6 Cl pz         
-     7     -0.318148  1 C  px                27     -0.297449  6 Cl px         
-    23     -0.214946  5 H  s                 21      0.202798  4 H  s          
-     3      0.193212  1 C  px                 9      0.162737  1 C  pz         
+    31      0.750551  6 Cl px                33     -0.717538  6 Cl pz         
+    35     -0.694139  6 Cl px                37      0.663855  6 Cl pz         
+     7     -0.548710  1 C  px                 9      0.531002  1 C  pz         
+    21      0.342290  4 H  s                  3      0.338658  1 C  px         
+     5     -0.289533  1 C  pz                 6     -0.256098  1 C  s          
 
- Vector   26  Occ=0.000000D+00  E= 8.794680D-01
-              MO Center=  1.5D-01, -7.1D-01,  8.3D-02, r^2= 3.1D+00
+ Vector   26  Occ=0.000000D+00  E= 8.650675D-01
+              MO Center=  1.0D+00, -2.6D+00,  1.3D+00, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.457538  6 Cl py                34      1.189500  6 Cl s          
-    32     -1.014873  6 Cl py                 8      0.928988  1 C  py         
-    30     -0.831066  6 Cl s                  4     -0.307522  1 C  py         
-    35     -0.289215  6 Cl px                28      0.280127  6 Cl py         
-     6     -0.267382  1 C  s                 21     -0.217389  4 H  s          
+    32      0.753971  6 Cl py                33      0.710227  6 Cl pz         
+    36     -0.700674  6 Cl py                31      0.687018  6 Cl px         
+    37     -0.659990  6 Cl pz                35     -0.638426  6 Cl px         
+    28     -0.218778  6 Cl py                29     -0.206088  6 Cl pz         
+    27     -0.199354  6 Cl px         
 
- Vector   27  Occ=0.000000D+00  E= 9.625826D-01
-              MO Center=  7.2D-02,  3.8D-01,  1.6D-01, r^2= 2.7D+00
+ Vector   27  Occ=0.000000D+00  E= 8.862179D-01
+              MO Center=  9.6D-02, -5.6D-01,  2.2D-02, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.263858  1 C  px                 9     -0.711686  1 C  pz         
-     3     -0.651815  1 C  px                35     -0.562264  6 Cl px         
-    23      0.471178  5 H  s                 21     -0.453771  4 H  s          
-    31      0.391765  6 Cl px                 5      0.365586  1 C  pz         
-    37      0.321481  6 Cl pz                33     -0.225287  6 Cl pz         
+     7      0.823580  1 C  px                 9     -0.825303  1 C  pz         
+    31      0.564755  6 Cl px                35     -0.531277  6 Cl px         
+    21     -0.516882  4 H  s                  3     -0.489303  1 C  px         
+     5      0.451032  1 C  pz                33     -0.400859  6 Cl pz         
+     6      0.381841  1 C  s                 37      0.376475  6 Cl pz         
 
- Vector   28  Occ=0.000000D+00  E= 9.849296D-01
-              MO Center= -1.1D-01,  2.8D-01, -1.4D-01, r^2= 2.6D+00
+ Vector   28  Occ=0.000000D+00  E= 9.842193D-01
+              MO Center=  6.7D-02, -4.2D-01, -1.3D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.282372  1 C  pz                 5     -0.709139  1 C  pz         
-     7      0.700569  1 C  px                37     -0.570499  6 Cl pz         
-     3     -0.409915  1 C  px                19     -0.404049  3 H  s          
-    33      0.392930  6 Cl pz                35     -0.324964  6 Cl px         
-    21      0.313289  4 H  s                 23      0.293137  5 H  s          
+     4      0.803721  1 C  py                 8     -0.762107  1 C  py         
+    32      0.518495  6 Cl py                36     -0.516600  6 Cl py         
+    33     -0.350973  6 Cl pz                37      0.349475  6 Cl pz         
+     3     -0.344401  1 C  px                 7      0.320655  1 C  px         
+     5     -0.297757  1 C  pz                 9      0.297453  1 C  pz         
 
 
  center of mass
  --------------
- x =   0.51038228 y =   0.40124403 z =   0.92350175
+ x =   1.41247089 y =   0.39722659 z =   2.31049985
 
  moments of inertia (a.u.)
  ------------------
-         826.176821830446         -28.416404681127         -24.525333254221
-         -28.416404681127         111.278751085172        -209.138796310860
-         -24.525333254221        -209.138796310860         747.437886900285
+        3046.161489855785          28.379461566663        -141.410910382730
+          28.379461566663         421.749877635162        -420.361420782330
+        -141.410910382730        -420.361420782330        2801.154684826195
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.63   1.99  0.39  1.47  1.23  1.56
-    2 F    9     9.81   1.98  0.42  2.47  1.57  3.36
-    3 H    1     0.63   0.40  0.23
-    4 H    1     0.74   0.47  0.26
-    5 H    1     0.74   0.47  0.27
-    6 Cl  17    17.46   2.00  1.96  5.91  1.09  2.96  0.92  2.63
+    1 C    6     6.19   1.99  0.43  1.08  1.33  1.36
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.52   0.15  0.37
+    4 H    1     0.67   0.49  0.18
+    5 H    1     0.63   0.20  0.43
+    6 Cl  17    17.99   2.00  1.96  5.91  1.04  2.93  1.00  3.16
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -145671,19 +100740,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -1.174607      0.000000     16.515332
-     1   0 1 0     -2.166089      0.000000     15.176712
-     1   0 0 1     -2.481243      0.000000     30.208380
+     1   1 0 0     -4.481840      0.000000     45.670583
+     1   0 1 0     -3.106101      0.000000     13.529053
+     1   0 0 1     -8.649157      0.000000     73.774192
 
-     2   2 0 0    -20.351479      0.000000     19.373471
-     2   1 1 0     -3.311162      0.000000     19.554305
-     2   1 0 1     -2.411590      0.000000     27.075327
-     2   0 2 0    -43.636769      0.000000    360.119869
-     2   0 1 1    -11.055415      0.000000    111.148233
-     2   0 0 2    -25.859915      0.000000     76.024899
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -24.951556      0.000000    115.266425
+     2   1 1 0     -8.162077      0.000000      1.701064
+     2   1 0 1    -10.902242      0.000000    180.113612
+     2   0 2 0   -134.721742      0.000000   1309.175413
+     2   0 1 1    -35.387484      0.000000    224.114238
+     2   0 0 2    -46.054908      0.000000    343.995299
 
                               NWChem Gradients Module
                               -----------------------
@@ -145700,42 +100766,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.129137   1.298472  -0.008129   -0.004792   0.011263  -0.006591
-   2 F       0.969312   5.050956   2.752484   -0.001295   0.003804  -0.002022
-   3 H       0.715236   2.297897   1.638417    0.005531  -0.005295   0.007488
-   4 H       0.759025   1.686059  -1.798017    0.002434   0.001778  -0.001357
-   5 H      -2.165298   1.300596  -0.064988   -0.003276   0.000071   0.001541
-   6 Cl      0.544552  -2.550428   0.335846    0.001398  -0.011622   0.000942
+   1 C      -0.558903   0.786731  -1.224326    0.076100  -0.066677   0.007664
+   2 F       1.926382   9.836982   4.913544    0.000044   0.000134   0.000117
+   3 H       0.368807   3.783706   0.937384    0.019862   0.067629   0.032694
+   4 H       0.753787   0.992309  -2.720999   -0.022049   0.014547   0.011446
+   5 H      -3.388270  -0.076261  -2.835404   -0.074976  -0.013143  -0.053853
+   6 Cl      1.997190  -4.966113   2.442192    0.001019  -0.002490   0.001932
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.40   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.40   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     7
- neb: final energy  -595.64712931471877     
+ neb: final energy  -595.24419544848763     
  neb: running bead                     8
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.54987652    0.76568389   -1.22925198     2.000
+     2    2.32941892   11.07368127    5.72609598     1.720
+     3    0.50075927    4.19785269    1.21075506     1.300
+     4    0.70123839    1.03438094   -2.82595478     1.300
+     5   -3.71501629   -0.18964030   -3.37185615     1.300
+     6    2.38904929   -5.88498999    3.11695121     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     27,     0 )       0
+    2 (     32,     0 )       0
+    3 (     27,     0 )       0
+    4 (     14,     0 )       0
+    5 (     24,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      156
+ molecular surface =    162.534 angstrom**2
+ molecular volume  =     97.226 angstrom**3
+ G(cav/disp)       =      1.673 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -145744,477 +100836,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.12471383    1.26690698   -0.00448269     2.000
-     2    1.37204077    4.82787767    3.35276503     1.720
-     3    0.70256480    2.31580397    1.62349745     1.300
-     4    0.74560292    1.68181457   -1.79702254     1.300
-     5   -2.15862475    1.29910986   -0.07726772     1.300
-     6    0.56267581   -2.43252475    0.38533641     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   182 )     182
-    2 (     29,   475 )     475
-    3 (      2,     6 )       6
-    4 (     11,   169 )     169
-    5 (     16,   162 )     162
-    6 (     28,   463 )     463
- number of -cosmo- surface points =      107
- molecular surface =     91.274 angstrom**2
- molecular volume  =     56.301 angstrom**3
- G(cav/disp)       =      1.316 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     318.9s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     318.9s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 107
-rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 107
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.864D+04 #integrals = 1.795D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6516569267  1.19D-02  4.51D-03    312.9
-                 2     -595.6516746834  6.86D-04  5.72D-04    313.0
-                 3     -595.6516751935  1.41D-04  1.20D-04    313.1
-                 4     -595.6516748977  2.57D-05  2.07D-05    313.2
-                 5     -595.6516749695  1.76D-06  1.49D-06    313.2
-                 6     -595.6516750832  9.22D-07  3.94D-07    313.3
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6516750832
- (electrostatic) solvation energy =       595.6516750832 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.651675083206
-      One-electron energy =  -1006.290013868171
-      Two-electron energy =    321.008159480755
- Nuclear repulsion energy =     83.157195035001
-             COSMO energy =      6.472984269210
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0699
-    2  -25.8253
-    3  -11.2125
-    4  -10.4621
-    5   -7.9258
-    6   -7.9227
-    7   -7.9227
-    8   -1.2513
-    9   -1.0714
-   10   -0.9031
-   11   -0.5955
-   12   -0.5881
-   13   -0.4770
-   14   -0.4310
-   15   -0.4286
-   16   -0.3590
-   17   -0.3585
-   18   -0.3323
-   19    0.1643
-   20    0.3097
-   21    0.3474
-   22    0.4830
-   23    0.7320
-   24    0.8103
-   25    0.8125
-   26    0.8693
-   27    0.9600
-   28    0.9854
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.251330D+00
-              MO Center=  7.2D-01,  2.5D+00,  1.8D+00, r^2= 3.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.821152  2 F  s                 10     -0.252401  2 F  s          
-    11      0.230278  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.071354D+00
-              MO Center=  2.0D-01, -8.0D-01,  1.4D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.512739  6 Cl s                 34      0.423864  6 Cl s          
-    26     -0.409601  6 Cl s                  6      0.298870  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.031347D-01
-              MO Center= -2.3D-02,  3.0D-01, -5.2D-03, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.594478  1 C  s                 34     -0.322163  6 Cl s          
-    30     -0.273128  6 Cl s                 26      0.228017  6 Cl s          
-     1     -0.187330  1 C  s                  2      0.184990  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-5.954692D-01
-              MO Center= -1.7D-01,  6.0D-01, -1.9D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.325507  1 C  px                 7      0.261248  1 C  px         
-    21      0.217188  4 H  s                 23     -0.216798  5 H  s          
-     5     -0.192721  1 C  pz                22      0.167061  4 H  s          
-    24     -0.167348  5 H  s                  9     -0.155091  1 C  pz         
-
- Vector   12  Occ=2.000000D+00  E=-5.881305D-01
-              MO Center=  8.4D-02,  8.1D-01,  2.8D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.318559  1 C  pz                 9      0.286680  1 C  pz         
-    19      0.227012  3 H  s                  3      0.175808  1 C  px         
-     7      0.157249  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.769944D-01
-              MO Center=  2.0D-01, -7.0D-01,  1.7D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.485358  6 Cl py                36      0.388212  6 Cl py         
-    28     -0.229139  6 Cl py                 8     -0.224771  1 C  py         
-     4     -0.210154  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.310051D-01
-              MO Center=  3.0D-01, -1.0D+00,  2.7D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.500939  6 Cl pz                37      0.462677  6 Cl pz         
-    31      0.272599  6 Cl px                35      0.251566  6 Cl px         
-    29     -0.232682  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.285592D-01
-              MO Center=  2.6D-01, -1.2D+00,  1.7D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.504792  6 Cl px                35      0.467726  6 Cl px         
-    33     -0.281059  6 Cl pz                37     -0.260446  6 Cl pz         
-    27     -0.234351  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.590243D-01
-              MO Center=  7.3D-01,  2.6D+00,  1.8D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.582413  2 F  px                12      0.463795  2 F  px         
-    18     -0.270911  2 F  pz                14     -0.216231  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.584932D-01
-              MO Center=  7.2D-01,  2.5D+00,  1.8D+00, r^2= 4.7D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.457508  2 F  pz                17     -0.384307  2 F  py         
-    14      0.361730  2 F  pz                13     -0.309648  2 F  py         
-    16      0.234798  2 F  px                12      0.185861  2 F  px         
-
- Vector   18  Occ=2.000000D+00  E=-3.322994D-01
-              MO Center=  6.2D-01,  2.2D+00,  1.5D+00, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.449745  2 F  py                13      0.367963  2 F  py         
-    18      0.325705  2 F  pz                 6      0.321668  1 C  s          
-    20     -0.279425  3 H  s                 14      0.266825  2 F  pz         
-     9      0.237301  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.642646D-01
-              MO Center=  5.8D-02, -1.1D-02,  6.3D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.874806  1 C  py                36      0.727550  6 Cl py         
-     6     -0.711308  1 C  s                 34      0.424068  6 Cl s          
-     4      0.354718  1 C  py                32      0.299860  6 Cl py         
-    30      0.153352  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.097004D-01
-              MO Center= -3.7D-01,  7.7D-01, -4.7D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.962788  1 C  s                 24     -1.375719  5 H  s          
-    22     -1.353485  4 H  s                  9     -0.634019  1 C  pz         
-     7     -0.422397  1 C  px                 8      0.260464  1 C  py         
-    20     -0.190638  3 H  s                 30      0.170933  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.473955D-01
-              MO Center= -3.4D-01,  7.7D-01, -4.8D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.521424  4 H  s                 24     -1.499485  5 H  s          
-     7     -1.238081  1 C  px                 9      0.741499  1 C  pz         
-     3     -0.245561  1 C  px                 8     -0.167754  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.830366D-01
-              MO Center=  3.6D-01,  1.1D+00,  8.2D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.139382  3 H  s                  9     -1.094850  1 C  pz         
-     6     -0.959381  1 C  s                  7     -0.575590  1 C  px         
-     8     -0.562246  1 C  py                15     -0.361586  2 F  s          
-    17      0.296900  2 F  py                24     -0.297908  5 H  s          
-    22     -0.295110  4 H  s                  5     -0.203537  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.320260D-01
-              MO Center=  3.6D-01, -1.6D+00,  2.4D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.697074  6 Cl s                 34     -1.701335  6 Cl s          
-    32     -0.505300  6 Cl py                26     -0.381454  6 Cl s          
-    36      0.318866  6 Cl py                 8     -0.244321  1 C  py         
-    28      0.152773  6 Cl py         
-
- Vector   24  Occ=0.000000D+00  E= 8.103005D-01
-              MO Center=  2.8D-01, -1.1D+00,  2.3D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.044262  6 Cl pz                37     -0.959834  6 Cl pz         
-    31      0.451649  6 Cl px                35     -0.409449  6 Cl px         
-    29     -0.301539  6 Cl pz                36     -0.289134  6 Cl py         
-    32      0.261345  6 Cl py                19      0.226993  3 H  s          
-     9     -0.220789  1 C  pz                 5      0.178111  1 C  pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.125101D-01
-              MO Center=  2.7D-01, -1.1D+00,  1.8D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.044465  6 Cl px                35     -0.960598  6 Cl px         
-    33     -0.489122  6 Cl pz                37      0.450850  6 Cl pz         
-    27     -0.301527  6 Cl px                 7     -0.266333  1 C  px         
-    23     -0.203741  5 H  s                 21      0.189376  4 H  s          
-     3      0.173749  1 C  px                32      0.158775  6 Cl py         
-
- Vector   26  Occ=0.000000D+00  E= 8.693268D-01
-              MO Center=  1.7D-01, -7.4D-01,  1.1D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.509236  6 Cl py                34      1.303386  6 Cl s          
-    32     -1.002693  6 Cl py                 8      0.987542  1 C  py         
-    30     -0.870100  6 Cl s                 35     -0.337661  6 Cl px         
-     6     -0.327927  1 C  s                  4     -0.309088  1 C  py         
-    28      0.277401  6 Cl py                31      0.242313  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.599856D-01
-              MO Center=  6.3D-02,  4.1D-01,  1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.262645  1 C  px                 9     -0.725513  1 C  pz         
-     3     -0.654942  1 C  px                35     -0.551874  6 Cl px         
-    23      0.477543  5 H  s                 21     -0.464633  4 H  s          
-     5      0.374724  1 C  pz                31      0.356913  6 Cl px         
-    37      0.321672  6 Cl pz                33     -0.209393  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.853919D-01
-              MO Center= -1.1D-01,  3.4D-01, -1.4D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.303896  1 C  pz                 7      0.730166  1 C  px         
-     5     -0.718692  1 C  pz                37     -0.546650  6 Cl pz         
-     3     -0.420268  1 C  px                19     -0.399981  3 H  s          
-    33      0.345491  6 Cl pz                21      0.325681  4 H  s          
-    23      0.313366  5 H  s                 35     -0.308288  6 Cl px         
-
-
- center of mass
- --------------
- x =   0.63095616 y =   0.39426194 z =   1.11414099
-
- moments of inertia (a.u.)
- ------------------
-         807.264477919747         -59.002589900213         -46.452342513056
-         -59.002589900213         164.342855531521        -245.013234941683
-         -46.452342513056        -245.013234941683         693.542800262060
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.70   1.99  0.37  1.49  1.24  1.60
-    2 F    9     9.81   1.98  0.42  2.47  1.57  3.36
-    3 H    1     0.65   0.40  0.24
-    4 H    1     0.74   0.47  0.27
-    5 H    1     0.74   0.47  0.27
-    6 Cl  17    17.37   2.00  1.96  5.91  1.10  2.97  0.90  2.53
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.502345      0.000000     20.455116
-     1   0 1 0     -2.373809      0.000000     14.996149
-     1   0 0 1     -3.048923      0.000000     36.447915
-
-     2   2 0 0    -21.124868      0.000000     28.127235
-     2   1 1 0     -4.955148      0.000000     35.476789
-     2   1 0 1     -4.105616      0.000000     45.057997
-     2   0 2 0    -41.508499      0.000000    329.877083
-     2   0 1 1    -13.240105      0.000000    130.348857
-     2   0 0 2    -29.076765      0.000000    109.564655
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.124714   1.266907  -0.004483   -0.002424   0.002308  -0.004051
-   2 F       1.372041   4.827878   3.352765   -0.000298   0.006649   0.000484
-   3 H       0.702565   2.315804   1.623497    0.003303  -0.003981   0.004389
-   4 H       0.745603   1.681815  -1.797023    0.001735   0.001596  -0.000947
-   5 H      -2.158625   1.299110  -0.077268   -0.001954   0.000205   0.001254
-   6 Cl      0.562676  -2.432525   0.385336   -0.000361  -0.006778  -0.001129
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.39   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     8
- neb: final energy  -595.65167508320587     
- neb: running bead                     9
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.12724672    1.27755760   -0.00594770     2.000
-     2    1.77946423    4.56656940    3.97593577     1.720
-     3    0.68931321    2.31224061    1.60436441     1.300
-     4    0.73191313    1.67934698   -1.80368653     1.300
-     5   -2.15818548    1.30400494   -0.09210526     1.300
-     6    0.61949493   -2.33230057    0.47643807     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   190 )     190
-    2 (     29,   494 )     494
-    3 (      0,     0 )       0
-    4 (     11,   169 )     169
-    5 (     16,   161 )     161
-    6 (     28,   459 )     459
- number of -cosmo- surface points =      104
- molecular surface =     92.443 angstrom**2
- molecular volume  =     57.027 angstrom**3
- G(cav/disp)       =      1.322 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -146258,7 +100879,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     319.9s
+ Starting SCF solution at     320.0s
 
 
 
@@ -146271,289 +100892,272 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 107 long, buffer is 104
-rtdb_seq_get: "cosmo:qrawe" is 107 long, buffer is 104
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.818D+04 #integrals = 1.771D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6524668966  3.90D-03  1.55D-03    313.9
-                 2     -595.6524692680  1.44D-04  1.18D-04    314.0
-                 3     -595.6524696050  3.05D-05  2.60D-05    314.1
-                 4     -595.6524696243  1.71D-06  1.02D-06    314.2
-                 5     -595.6524696272  5.58D-07  3.25D-07    314.2
+                 1     -595.1562022534  9.56D-03  2.81D-03    320.0
+                 2     -595.1562247992  3.91D-04  2.14D-04    320.2
+                 3     -595.1562248528  8.68D-05  4.94D-05    320.5
+                 4     -595.1562248590  4.39D-05  2.48D-05    320.8
+                 5     -595.1562248573  1.69D-05  1.48D-05    321.0
+                 6     -595.1562248468  7.54D-06  5.35D-06    321.3
+                 7     -595.1562248755  3.60D-06  2.28D-06    321.5
+                 8     -595.1562248526  1.68D-06  1.51D-06    321.6
+                 9     -595.1562248482  7.53D-07  5.81D-07    321.8
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6524696272
- (electrostatic) solvation energy =       595.6524696272 (******** kcal/mol)
+                 sol phase energy =      -595.1562248482
+ (electrostatic) solvation energy =       595.1562248482 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.652469627226
-      One-electron energy =  -1005.397077174090
-      Two-electron energy =    320.529160942971
- Nuclear repulsion energy =     82.752516270027
-             COSMO energy =      6.462930333865
+         Total SCF energy =   -595.156224848151
+      One-electron energy =   -918.710350295731
+      Two-electron energy =    278.473789212229
+ Nuclear repulsion energy =     38.957790559808
+             COSMO energy =      6.122545675543
 
-        Time for solution =      0.4s
+        Time for solution =      1.9s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0759
-    2  -25.8134
-    3  -11.2181
-    4  -10.4686
-    5   -7.9324
-    6   -7.9291
-    7   -7.9291
-    8   -1.2383
-    9   -1.0829
-   10   -0.9077
-   11   -0.6003
-   12   -0.5956
-   13   -0.4853
-   14   -0.4338
-   15   -0.4325
-   16   -0.3485
-   17   -0.3484
-   18   -0.3295
-   19    0.1664
-   20    0.3093
-   21    0.3441
-   22    0.4632
-   23    0.7304
-   24    0.8090
-   25    0.8097
-   26    0.8642
-   27    0.9545
-   28    0.9782
+    1 -103.9779
+    2  -25.7450
+    3  -11.3618
+    4  -10.3675
+    5   -7.8304
+    6   -7.8304
+    7   -7.8304
+    8   -1.1930
+    9   -0.9463
+   10   -0.8901
+   11   -0.5073
+   12   -0.3905
+   13   -0.3684
+   14   -0.3684
+   15   -0.3683
+   16   -0.3019
+   17   -0.3019
+   18   -0.3019
+   19   -0.0921
+   20    0.0384
+   21    0.0507
+   22    0.3050
+   23    0.7295
+   24    0.8583
+   25    0.8665
+   26    0.8667
+   27    0.9025
+   28    0.9520
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.238346D+00
-              MO Center=  9.4D-01,  2.4D+00,  2.1D+00, r^2= 3.8D-01
+ Vector    8  Occ=2.000000D+00  E=-1.193042D+00
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 3.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.826078  2 F  s                 10     -0.253045  2 F  s          
-    11      0.230062  2 F  s          
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.082941D+00
-              MO Center=  2.2D-01, -7.3D-01,  1.8D-01, r^2= 1.3D+00
+ Vector    9  Occ=2.000000D+00  E=-9.462566D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 8.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.508975  6 Cl s                 34      0.411470  6 Cl s          
-    26     -0.405197  6 Cl s                  6      0.312306  1 C  s          
+    34      0.565221  6 Cl s                 30      0.554659  6 Cl s          
+    26     -0.465346  6 Cl s          
 
- Vector   10  Occ=2.000000D+00  E=-9.077015D-01
-              MO Center= -7.2D-03,  2.8D-01,  1.4D-02, r^2= 2.0D+00
+ Vector   10  Occ=2.000000D+00  E=-8.901045D-01
+              MO Center= -4.2D-02,  4.7D-01, -9.9D-01, r^2= 8.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.591596  1 C  s                 34     -0.332447  6 Cl s          
-    30     -0.284304  6 Cl s                 26      0.235894  6 Cl s          
-     1     -0.185614  1 C  s                  2      0.182759  1 C  s          
+     6      0.598692  1 C  s                  2      0.240871  1 C  s          
+    21      0.230887  4 H  s                  1     -0.204867  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.003039D-01
-              MO Center= -1.5D-01,  5.9D-01, -1.9D-01, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-5.073154D-01
+              MO Center= -4.3D-01,  4.5D-01, -5.9D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.320681  1 C  px                 7      0.260269  1 C  px         
-    21      0.218102  4 H  s                 23     -0.211577  5 H  s          
-     5     -0.201752  1 C  pz                 9     -0.165000  1 C  pz         
-    22      0.163205  4 H  s                 24     -0.159003  5 H  s          
+     6      0.468854  1 C  s                  5      0.309275  1 C  pz         
+     3     -0.264701  1 C  px                 9      0.257312  1 C  pz         
+     7     -0.227507  1 C  px                21     -0.217875  4 H  s          
+    22     -0.200885  4 H  s          
 
- Vector   12  Occ=2.000000D+00  E=-5.955630D-01
-              MO Center=  5.8D-02,  7.4D-01,  2.4D-01, r^2= 1.6D+00
+ Vector   12  Occ=2.000000D+00  E=-3.904930D-01
+              MO Center= -6.7D-01,  5.8D-01, -7.4D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.317895  1 C  pz                 9      0.283329  1 C  pz         
-    19      0.230519  3 H  s                  3      0.187303  1 C  px         
-     7      0.165825  1 C  px         
+    24      0.346628  5 H  s                  9     -0.267559  1 C  pz         
+    20     -0.262638  3 H  s                  7     -0.253598  1 C  px         
+     8     -0.210960  1 C  py                 5     -0.198177  1 C  pz         
+     3     -0.186674  1 C  px                23      0.168065  5 H  s          
+     4     -0.151681  1 C  py         
 
- Vector   13  Occ=2.000000D+00  E=-4.853116D-01
-              MO Center=  2.2D-01, -6.8D-01,  1.9D-01, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.683788D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.481024  6 Cl py                36      0.371417  6 Cl py         
-     8     -0.236829  1 C  py                 4     -0.225798  1 C  py         
-    28     -0.226655  6 Cl py         
+    35      0.469644  6 Cl px                31      0.445377  6 Cl px         
+    37     -0.342229  6 Cl pz                33     -0.324554  6 Cl pz         
+    27     -0.213105  6 Cl px                29      0.155292  6 Cl pz         
 
- Vector   14  Occ=2.000000D+00  E=-4.337541D-01
-              MO Center=  3.3D-01, -1.0D+00,  3.0D-01, r^2= 1.9D+00
+ Vector   14  Occ=2.000000D+00  E=-3.683669D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.498482  6 Cl pz                37      0.457244  6 Cl pz         
-    31      0.273547  6 Cl px                35      0.250860  6 Cl px         
-    29     -0.230991  6 Cl pz         
+    37      0.410730  6 Cl pz                33      0.389465  6 Cl pz         
+    35      0.322048  6 Cl px                31      0.305385  6 Cl px         
+    36      0.258712  6 Cl py                32      0.245471  6 Cl py         
+    29     -0.186356  6 Cl pz         
 
- Vector   15  Occ=2.000000D+00  E=-4.325065D-01
-              MO Center=  2.9D-01, -1.1D+00,  2.1D-01, r^2= 1.5D+00
+ Vector   15  Occ=2.000000D+00  E=-3.683286D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.501438  6 Cl px                35      0.460929  6 Cl px         
-    33     -0.288028  6 Cl pz                37     -0.264758  6 Cl pz         
-    27     -0.232309  6 Cl px         
+    36      0.520077  6 Cl py                32      0.492851  6 Cl py         
+    28     -0.235857  6 Cl py                37     -0.231488  6 Cl pz         
+    33     -0.219250  6 Cl pz         
 
- Vector   16  Occ=2.000000D+00  E=-3.484985D-01
-              MO Center=  9.4D-01,  2.4D+00,  2.1D+00, r^2= 4.3D-01
+ Vector   16  Occ=2.000000D+00  E=-3.019329D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.597306  2 F  px                12      0.474541  2 F  px         
-    18     -0.238762  2 F  pz                14     -0.189956  2 F  pz         
+    17      0.491507  2 F  py                18      0.387609  2 F  pz         
+    13      0.379498  2 F  py                14      0.299277  2 F  pz         
+    16      0.183451  2 F  px         
 
- Vector   17  Occ=2.000000D+00  E=-3.484115D-01
-              MO Center=  9.4D-01,  2.4D+00,  2.1D+00, r^2= 4.3D-01
+ Vector   17  Occ=2.000000D+00  E=-3.019258D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.487235  2 F  py                18     -0.400410  2 F  pz         
-    13      0.387915  2 F  py                14     -0.317351  2 F  pz         
+    18      0.523261  2 F  pz                14      0.404022  2 F  pz         
+    17     -0.345761  2 F  py                13     -0.266970  2 F  py         
+    16     -0.179214  2 F  px         
 
- Vector   18  Occ=2.000000D+00  E=-3.295155D-01
-              MO Center=  8.5D-01,  2.2D+00,  1.9D+00, r^2= 1.3D+00
+ Vector   18  Occ=2.000000D+00  E=-3.019256D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.405822  2 F  pz                17      0.380410  2 F  py         
-    14      0.331410  2 F  pz                20     -0.317969  3 H  s          
-     6      0.308864  1 C  s                 13      0.310141  2 F  py         
-     9      0.212851  1 C  pz                16      0.185262  2 F  px         
-    12      0.151374  2 F  px         
+    16      0.599749  2 F  px                12      0.463080  2 F  px         
+    17     -0.253659  2 F  py                13     -0.195856  2 F  py         
 
- Vector   19  Occ=0.000000D+00  E= 1.663712D-01
-              MO Center=  7.5D-02, -3.6D-02,  8.4D-02, r^2= 2.5D+00
+ Vector   19  Occ=0.000000D+00  E=-9.207793D-02
+              MO Center= -3.8D-01,  1.3D+00, -1.6D-01, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.880485  1 C  py                 6     -0.793388  1 C  s          
-    36      0.765514  6 Cl py                34      0.470130  6 Cl s          
-     4      0.342837  1 C  py                32      0.303627  6 Cl py         
-     7     -0.161066  1 C  px                35     -0.157451  6 Cl px         
+    20      0.590900  3 H  s                 24      0.404819  5 H  s          
+     6     -0.314722  1 C  s                 19      0.249949  3 H  s          
+    23      0.153143  5 H  s          
 
- Vector   20  Occ=0.000000D+00  E= 3.092509D-01
-              MO Center= -3.7D-01,  7.8D-01, -4.7D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 3.840558D-02
+              MO Center= -2.3D-01,  6.4D-01, -4.9D-01, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.958154  1 C  s                 24     -1.376887  5 H  s          
-    22     -1.357726  4 H  s                  9     -0.643794  1 C  pz         
-     7     -0.426712  1 C  px                 8      0.264169  1 C  py         
-    20     -0.184702  3 H  s                 30      0.177286  6 Cl s          
+     8      0.660971  1 C  py                 4      0.403618  1 C  py         
+    20     -0.352412  3 H  s                  7     -0.150953  1 C  px         
 
- Vector   21  Occ=0.000000D+00  E= 3.441236D-01
-              MO Center= -3.5D-01,  7.7D-01, -4.8D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 5.066835D-02
+              MO Center= -9.3D-01,  3.4D-01, -1.0D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.519107  4 H  s                 24     -1.500629  5 H  s          
-     7     -1.238516  1 C  px                 9      0.740025  1 C  pz         
-     3     -0.244336  1 C  px                 8     -0.163488  1 C  py         
+    24      0.628752  5 H  s                  7      0.481629  1 C  px         
+     9      0.355542  1 C  pz                 3      0.309347  1 C  px         
+    20     -0.248894  3 H  s                  5      0.223236  1 C  pz         
+    23      0.191363  5 H  s          
 
- Vector   22  Occ=0.000000D+00  E= 4.632168D-01
-              MO Center=  3.5D-01,  1.2D+00,  8.1D-01, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 3.050316D-01
+              MO Center=  3.8D-01,  5.5D-01, -1.5D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.059690  3 H  s                  9     -1.085723  1 C  pz         
-     6     -0.918682  1 C  s                  7     -0.571174  1 C  px         
-     8     -0.535174  1 C  py                22     -0.315393  4 H  s          
-    24     -0.314480  5 H  s                 15     -0.270900  2 F  s          
-     5     -0.210767  1 C  pz                18      0.208051  2 F  pz         
+    22      1.978203  4 H  s                  6     -1.288842  1 C  s          
+     9      0.838010  1 C  pz                 7     -0.655407  1 C  px         
+     5      0.217330  1 C  pz                 3     -0.182421  1 C  px         
 
- Vector   23  Occ=0.000000D+00  E= 7.303789D-01
-              MO Center=  4.0D-01, -1.6D+00,  3.0D-01, r^2= 2.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.294685D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34     -1.717469  6 Cl s                 30      1.696626  6 Cl s          
-    32     -0.504643  6 Cl py                26     -0.379445  6 Cl s          
-    36      0.304589  6 Cl py                 8     -0.261393  1 C  py         
-    28      0.152743  6 Cl py         
+    30      1.857630  6 Cl s                 34     -1.713117  6 Cl s          
+    26     -0.443506  6 Cl s          
 
- Vector   24  Occ=0.000000D+00  E= 8.090067D-01
-              MO Center=  3.1D-01, -1.0D+00,  2.6D-01, r^2= 2.3D+00
+ Vector   24  Occ=0.000000D+00  E= 8.582752D-01
+              MO Center=  1.1D+00, -2.8D+00,  1.4D+00, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.003573  6 Cl pz                37     -0.925760  6 Cl pz         
-    31      0.524797  6 Cl px                35     -0.478820  6 Cl px         
-    36     -0.324524  6 Cl py                32      0.306547  6 Cl py         
-    29     -0.289335  6 Cl pz                19      0.219179  3 H  s          
-     9     -0.206668  1 C  pz                 5      0.156341  1 C  pz         
+    32      0.925615  6 Cl py                36     -0.856046  6 Cl py         
+    33     -0.568423  6 Cl pz                37      0.525683  6 Cl pz         
+    31     -0.447166  6 Cl px                35      0.413573  6 Cl px         
+     4     -0.271301  1 C  py                28     -0.268999  6 Cl py         
+     9     -0.242822  1 C  pz                 8      0.221796  1 C  py         
 
- Vector   25  Occ=0.000000D+00  E= 8.096781D-01
-              MO Center=  2.9D-01, -1.0D+00,  2.3D-01, r^2= 2.3D+00
+ Vector   25  Occ=0.000000D+00  E= 8.664634D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.008083  6 Cl px                35     -0.930602  6 Cl px         
-    33     -0.569100  6 Cl pz                37      0.525942  6 Cl pz         
-    27     -0.290675  6 Cl px                 7     -0.247394  1 C  px         
-    23     -0.196820  5 H  s                 21      0.194085  4 H  s          
-     3      0.164257  1 C  px                29      0.164092  6 Cl pz         
+    31      0.932666  6 Cl px                35     -0.866398  6 Cl px         
+    33     -0.821512  6 Cl pz                37      0.763137  6 Cl pz         
+    27     -0.270671  6 Cl px                29      0.238413  6 Cl pz         
 
- Vector   26  Occ=0.000000D+00  E= 8.642396D-01
-              MO Center=  2.1D-01, -7.3D-01,  1.6D-01, r^2= 2.9D+00
+ Vector   26  Occ=0.000000D+00  E= 8.667246D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.523147  6 Cl py                34      1.344932  6 Cl s          
-     8      0.999890  1 C  py                32     -0.995886  6 Cl py         
-    30     -0.878481  6 Cl s                 35     -0.368742  6 Cl px         
-     6     -0.352254  1 C  s                  4     -0.305815  1 C  py         
-    37     -0.282668  6 Cl pz                28      0.276158  6 Cl py         
+    32      0.767393  6 Cl py                33      0.721476  6 Cl pz         
+    36     -0.712961  6 Cl py                31      0.669987  6 Cl px         
+    37     -0.670298  6 Cl pz                35     -0.622462  6 Cl px         
+    28     -0.222698  6 Cl py                29     -0.209373  6 Cl pz         
+    27     -0.194431  6 Cl px         
 
- Vector   27  Occ=0.000000D+00  E= 9.544649D-01
-              MO Center=  6.6D-02,  4.3D-01,  1.6D-01, r^2= 2.6D+00
+ Vector   27  Occ=0.000000D+00  E= 9.024520D-01
+              MO Center= -3.1D-01,  2.8D-01, -4.8D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.264178  1 C  px                 9     -0.729192  1 C  pz         
-     3     -0.655336  1 C  px                35     -0.556812  6 Cl px         
-    23      0.475124  5 H  s                 21     -0.467275  4 H  s          
-     5      0.376921  1 C  pz                31      0.350070  6 Cl px         
-    37      0.322852  6 Cl pz                33     -0.203176  6 Cl pz         
+     9     -0.995349  1 C  pz                 7      0.908446  1 C  px         
+    21     -0.596595  4 H  s                  3     -0.583956  1 C  px         
+     5      0.569288  1 C  pz                 6      0.417041  1 C  s          
+    22     -0.277090  4 H  s                 32     -0.158771  6 Cl py         
+    31      0.157903  6 Cl px                36      0.150185  6 Cl py         
 
- Vector   28  Occ=0.000000D+00  E= 9.781874D-01
-              MO Center= -1.1D-01,  3.6D-01, -1.3D-01, r^2= 2.4D+00
+ Vector   28  Occ=0.000000D+00  E= 9.520238D-01
+              MO Center= -1.3D-01,  5.7D-02, -4.4D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.342700  1 C  pz                 7      0.744962  1 C  px         
-     5     -0.716059  1 C  pz                37     -0.538329  6 Cl pz         
-    19     -0.437326  3 H  s                  3     -0.408428  1 C  px         
-    33      0.324208  6 Cl pz                21      0.314172  4 H  s          
-    23      0.303234  5 H  s                 35     -0.295785  6 Cl px         
+     4      0.913027  1 C  py                 8     -0.791596  1 C  py         
+     3     -0.441701  1 C  px                 7      0.410917  1 C  px         
+    32      0.284929  6 Cl py                36     -0.275682  6 Cl py         
+     5     -0.260887  1 C  pz                 9      0.218914  1 C  pz         
+    33     -0.198458  6 Cl pz                37      0.191988  6 Cl pz         
 
 
  center of mass
  --------------
- x =   0.77112267 y =   0.37493975 z =   1.33107500
+ x =   1.72003320 y =   0.27338678 z =   2.87003445
 
  moments of inertia (a.u.)
  ------------------
-         798.145533487584         -81.968288775405         -73.915347547472
-         -81.968288775405         230.374168585703        -272.127378425014
-         -73.915347547472        -272.127378425014         644.694843000783
+        3995.031311709311          35.511870485641        -192.580152402328
+          35.511870485641         550.344009856947        -500.621298820101
+        -192.580152402328        -500.621298820101        3678.390582504295
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.71   1.99  0.37  1.51  1.24  1.60
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.38
-    3 H    1     0.68   0.42  0.26
-    4 H    1     0.73   0.47  0.26
-    5 H    1     0.73   0.47  0.26
-    6 Cl  17    17.32   2.00  1.96  5.91  1.10  2.97  0.89  2.48
+    1 C    6     6.17   1.99  0.45  1.03  1.38  1.32
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.43   0.11  0.32
+    4 H    1     0.70   0.49  0.22
+    5 H    1     0.70   0.18  0.52
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -146562,19 +101166,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -1.911329      0.000000     25.046152
-     1   0 1 0     -2.438853      0.000000     14.410953
-     1   0 0 1     -3.731301      0.000000     43.555756
+     1   1 0 0     -5.102074      0.000000     55.766331
+     1   0 1 0     -2.757691      0.000000      9.254998
+     1   0 0 1     -9.974530      0.000000     92.160467
 
-     2   2 0 0    -22.211209      0.000000     40.788359
-     2   1 1 0     -6.457663      0.000000     47.605319
-     2   1 0 1     -6.377147      0.000000     68.681975
-     2   0 2 0    -39.517306      0.000000    299.815658
-     2   0 1 1    -15.332016      0.000000    145.032098
-     2   0 0 2    -33.236029      0.000000    151.967438
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -28.354018      0.000000    162.222220
+     2   1 1 0    -10.219106      0.000000     -5.849058
+     2   1 0 1    -16.673088      0.000000    261.844388
+     2   0 2 0   -167.490831      0.000000   1714.646080
+     2   0 1 1    -42.748479      0.000000    255.997390
+     2   0 0 2    -57.490446      0.000000    490.142843
 
                               NWChem Gradients Module
                               -----------------------
@@ -146591,46 +101192,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.127247   1.277558  -0.005948   -0.001650  -0.001490  -0.003632
-   2 F       1.779464   4.566569   3.975936    0.002373   0.007652   0.006286
-   3 H       0.689313   2.312241   1.604364    0.000782  -0.002636   0.000126
-   4 H       0.731913   1.679347  -1.803687    0.000456   0.000114  -0.001035
-   5 H      -2.158185   1.304005  -0.092105   -0.001262  -0.000165  -0.000028
-   6 Cl      0.619495  -2.332301   0.476438   -0.000698  -0.003474  -0.001717
+   1 C      -0.549877   0.765684  -1.229252    0.057310  -0.046039   0.021533
+   2 F       2.329419  11.073681   5.726096    0.000027   0.000063   0.000068
+   3 H       0.500759   4.197853   1.210755    0.011665   0.048402   0.022951
+   4 H       0.701238   1.034381  -2.825955   -0.009263   0.008810   0.002147
+   5 H      -3.715016  -0.189640  -3.371856   -0.059763  -0.010919  -0.047039
+   6 Cl      2.389049  -5.884990   3.116951    0.000023  -0.000316   0.000340
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
- neb: finished bead                     9
- neb: final energy  -595.65246962722608     
- neb: sum0a,sum0b,sum0,sum0_old=   1.9768332635531325E-002   4.8910591779441362E-002   4.8910591779441362E-002   1.9768332635531325E-002                    1 F   5.0000000000000010E-002
- neb: sum,sum0,sum0_old=   9.6046536616280542E-002   4.8910591779441362E-002   1.9768332635531325E-002
- neb: |<s|s>|,<g|s>=   1.4059990268677759E-002   9.6046536616280542E-002
- neb: taking fixed point step, running internal beads
- neb: running bead                     2
+ neb: finished bead                     8
+ neb: final energy  -595.15622484815060     
+ neb: running bead                     9
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.54163727    0.74893902   -1.23267932     2.000
+     2    2.69454775   12.53390999    6.46875233     1.720
+     3    0.62349295    4.70037899    1.47471087     1.300
+     4    0.65522317    1.07135862   -2.93810876     1.300
+     5   -4.03604649   -0.35614097   -3.88812565     1.300
+     6    2.62854237   -6.81287755    3.47209568     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     29,     0 )       0
+    4 (     15,     0 )       0
+    5 (     28,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      162
+ molecular surface =    168.776 angstrom**2
+ molecular volume  =    100.530 angstrom**3
+ G(cav/disp)       =      1.704 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -146639,31 +101262,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.24354507    2.29170199    0.03199950     2.000
-     2   -0.43170138    4.96276697    0.35710500     1.720
-     3    0.81522772    1.77427715    1.67707427     1.300
-     4    0.76995230    1.76617371   -1.67584729     1.300
-     5   -2.06718119    1.36704594   -0.01169446     1.300
-     6    0.58972978   -3.41465368    0.29879427     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   174 )     174
-    2 (     23,   359 )     359
-    3 (     10,   133 )     133
-    4 (     10,   145 )     145
-    5 (     14,   138 )     138
-    6 (     28,   507 )     507
- number of -cosmo- surface points =      105
- molecular surface =     90.159 angstrom**2
- molecular volume  =     55.636 angstrom**3
- G(cav/disp)       =      1.311 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -146699,7 +101297,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at     320.9s
+ Forming initial guess at     322.0s
 
 
  Loading old vectors from job with title :
@@ -146707,7 +101305,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     320.9s
+ Starting SCF solution at     322.0s
 
 
 
@@ -146721,938 +101319,43 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.820D+04 #integrals = 1.682D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.7584652475  1.24D-02  2.99D-03    314.9
-                 2     -595.7584843970  1.01D-03  3.79D-04    314.9
-                 3     -595.7584837725  1.58D-04  5.98D-05    315.0
-                 4     -595.7584840925  2.55D-05  9.55D-06    315.1
-                 5     -595.7584840359  3.63D-06  1.35D-06    315.2
-                 6     -595.7584840372  1.48D-07  5.46D-08    315.2
+                 1     -595.0900809451  7.16D-03  2.62D-03    322.0
+                 2     -595.0900898641  3.62D-04  3.12D-04    322.3
+                 3     -595.0900900634  3.31D-04  2.52D-04    322.7
+                 4     -595.0900901208  1.82D-04  1.26D-04    323.1
+                 5     -595.0900901776  1.07D-04  8.13D-05    323.5
+                 6     -595.0900901870  3.71D-05  2.83D-05    323.8
+                 7     -595.0900901898  2.42D-05  1.94D-05    324.1
+                 8     -595.0900901905  1.13D-05  1.03D-05    324.4
+                 9     -595.0900902007  9.11D-06  5.98D-06    324.7
+                10     -595.0900901880  5.20D-06  4.29D-06    324.9
+                11     -595.0900901770  4.13D-06  2.62D-06    325.1
+                12     -595.0900901894  2.43D-06  1.86D-06    325.3
+                13     -595.0900901937  1.97D-06  1.11D-06    325.5
+                14     -595.0900901859  1.17D-06  8.20D-07    325.7
+                15     -595.0900902038  1.02D-06  4.98D-07    325.9
+                16     -595.0900902016  5.32D-07  4.30D-07    326.0
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7584840372
- (electrostatic) solvation energy =       595.7584840372 (******** kcal/mol)
+                 sol phase energy =      -595.0900902016
+ (electrostatic) solvation energy =       595.0900902016 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.758484037160
-      One-electron energy =  -1003.170220301783
-      Two-electron energy =    319.020503649781
- Nuclear repulsion energy =     81.850105027968
-             COSMO energy =      6.541127586874
+         Total SCF energy =   -595.090090201649
+      One-electron energy =   -910.287937163180
+      Two-electron energy =    274.335426140512
+ Nuclear repulsion energy =     34.784239076879
+             COSMO energy =      6.078181744140
 
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9721
-    2  -26.1073
-    3  -11.2216
-    4  -10.3611
-    5   -7.8239
-    6   -7.8239
-    7   -7.8239
-    8   -1.5348
-    9   -0.9471
-   10   -0.9241
-   11   -0.6617
-   12   -0.6529
-   13   -0.6193
-   14   -0.5044
-   15   -0.5027
-   16   -0.3625
-   17   -0.3623
-   18   -0.3589
-   19    0.3028
-   20    0.3445
-   21    0.3649
-   22    0.3851
-   23    0.7439
-   24    0.8681
-   25    0.8728
-   26    0.8825
-   27    0.9582
-   28    0.9608
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    9  Occ=2.000000D+00  E=-9.471325D-01
-              MO Center=  1.9D-01, -9.8D-01,  1.2D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.476676  6 Cl s                 30      0.472649  6 Cl s          
-    26     -0.395458  6 Cl s                  6      0.286541  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.240768D-01
-              MO Center= -7.9D-03,  4.5D-01,  7.0D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.495080  1 C  s                 34     -0.304414  6 Cl s          
-    30     -0.288981  6 Cl s                 26      0.244811  6 Cl s          
-    15     -0.242982  2 F  s                  2      0.181887  1 C  s          
-     1     -0.171556  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.616631D-01
-              MO Center= -1.8D-01,  1.9D+00,  1.3D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.322201  2 F  pz                14      0.299507  2 F  pz         
-    16      0.237373  2 F  px                 5      0.219142  1 C  pz         
-    12      0.220129  2 F  px                 9      0.203994  1 C  pz         
-
- Vector   12  Occ=2.000000D+00  E=-6.528522D-01
-              MO Center= -2.0D-01,  2.0D+00,  5.0D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.350790  2 F  px                12      0.325460  2 F  px         
-    18     -0.240199  2 F  pz                14     -0.222619  2 F  pz         
-     7      0.214621  1 C  px                 3      0.208672  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-6.192815D-01
-              MO Center= -1.8D-01,  2.1D+00,  1.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.467886  2 F  py                13      0.394524  2 F  py         
-     4     -0.266603  1 C  py                18      0.159676  2 F  pz         
-
- Vector   14  Occ=2.000000D+00  E=-5.044458D-01
-              MO Center= -2.7D-01,  1.7D+00,  1.7D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.422650  2 F  px                12      0.354633  2 F  px         
-     3     -0.294011  1 C  px                24      0.231417  5 H  s          
-    23      0.212428  5 H  s                 19     -0.168960  3 H  s          
-    20     -0.161703  3 H  s                  7     -0.157723  1 C  px         
-
- Vector   15  Occ=2.000000D+00  E=-5.027129D-01
-              MO Center= -2.5D-02,  1.7D+00,  1.7D-03, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.410666  2 F  pz                14      0.344573  2 F  pz         
-     5     -0.293042  1 C  pz                22      0.238384  4 H  s          
-    21      0.217301  4 H  s                  9     -0.162043  1 C  pz         
-    19     -0.160932  3 H  s                 20     -0.154743  3 H  s          
-
- Vector   16  Occ=2.000000D+00  E=-3.624677D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.580263  6 Cl pz                33      0.549138  6 Cl pz         
-    29     -0.262867  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.623185D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.581139  6 Cl px                31      0.550295  6 Cl px         
-    27     -0.263385  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.589043D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.6D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.575267  6 Cl py                32      0.552386  6 Cl py         
-    28     -0.263545  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 3.028227D-01
-              MO Center= -4.1D-02,  9.9D-01,  9.1D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.840971  1 C  s                 20     -1.156892  3 H  s          
-    22     -0.953962  4 H  s                 24     -0.940317  5 H  s          
-     8     -0.893727  1 C  py                15      0.275028  2 F  s          
-     4     -0.213085  1 C  py                 7      0.176827  1 C  px         
-    17     -0.151951  2 F  py         
-
- Vector   20  Occ=0.000000D+00  E= 3.444862D-01
-              MO Center= -1.9D-01,  1.0D+00, -2.8D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.088702  1 C  s                 22     -1.045820  4 H  s          
-    24     -0.885916  5 H  s                  9     -0.831902  1 C  pz         
-    20      0.760875  3 H  s                  7     -0.452976  1 C  px         
-    15     -0.411190  2 F  s                  8      0.362749  1 C  py         
-    17      0.346979  2 F  py                 5     -0.183741  1 C  pz         
-
- Vector   21  Occ=0.000000D+00  E= 3.649188D-01
-              MO Center= -4.0D-01,  8.4D-01, -3.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.529002  5 H  s                 22      1.407978  4 H  s          
-     7     -1.194586  1 C  px                 9      0.655687  1 C  pz         
-     3     -0.282661  1 C  px                 5      0.156753  1 C  pz         
-    16      0.153821  2 F  px         
-
- Vector   22  Occ=0.000000D+00  E= 3.851182D-01
-              MO Center=  2.3D-01,  1.1D+00,  5.9D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.568000  3 H  s                  9     -0.937598  1 C  pz         
-     6     -0.864651  1 C  s                  8     -0.608168  1 C  py         
-    15      0.513735  2 F  s                  7     -0.502130  1 C  px         
-    24     -0.435923  5 H  s                 17     -0.401453  2 F  py         
-    22     -0.373397  4 H  s                  5     -0.203932  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.438726D-01
-              MO Center=  2.9D-01, -1.7D+00,  1.4D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.744103  6 Cl s                 34     -1.608182  6 Cl s          
-    26     -0.416434  6 Cl s                  6     -0.398137  1 C  s          
-     4     -0.262049  1 C  py                32     -0.195460  6 Cl py         
-    20      0.185636  3 H  s                 36      0.176366  6 Cl py         
-     8      0.151545  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.680964D-01
-              MO Center=  2.5D-01, -1.4D+00,  1.6D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.826506  6 Cl pz                31      0.815388  6 Cl px         
-    37      0.763410  6 Cl pz                35     -0.753427  6 Cl px         
-     9      0.369281  1 C  pz                 7     -0.361593  1 C  px         
-    21      0.250165  4 H  s                 29      0.240259  6 Cl pz         
-    27     -0.237005  6 Cl px                23     -0.169400  5 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.727967D-01
-              MO Center=  2.8D-01, -1.5D+00,  1.4D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.845416  6 Cl px                33      0.807457  6 Cl pz         
-    35     -0.782927  6 Cl px                37     -0.748837  6 Cl pz         
-     9     -0.349004  1 C  pz                 7     -0.339617  1 C  px         
-    27     -0.245560  6 Cl px                29     -0.234465  6 Cl pz         
-    23     -0.201736  5 H  s                 19      0.174671  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 8.824748D-01
-              MO Center=  1.9D-01, -9.8D-01,  1.1D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.025960  6 Cl py                36     -0.922821  6 Cl py         
-     4     -0.501598  1 C  py                 8      0.376329  1 C  py         
-     6     -0.337312  1 C  s                 28     -0.299734  6 Cl py         
-    33      0.236548  6 Cl pz                37     -0.223893  6 Cl pz         
-    20      0.218561  3 H  s                 19      0.175776  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.582148D-01
-              MO Center= -1.6D-01,  1.0D+00, -1.0D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.202714  1 C  pz                 7      0.788656  1 C  px         
-     5     -0.639077  1 C  pz                19     -0.515980  3 H  s          
-     3     -0.421620  1 C  px                33      0.313979  6 Cl pz         
-    37     -0.315519  6 Cl pz                23      0.298938  5 H  s          
-    21      0.246758  4 H  s                 31      0.188714  6 Cl px         
-
- Vector   28  Occ=0.000000D+00  E= 9.608215D-01
-              MO Center= -5.1D-02,  9.3D-01,  1.4D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.117969  1 C  px                 9     -0.728475  1 C  pz         
-     3     -0.617127  1 C  px                21     -0.473817  4 H  s          
-    23      0.447410  5 H  s                  5      0.407314  1 C  pz         
-    35     -0.350828  6 Cl px                31      0.348356  6 Cl px         
-    37      0.240996  6 Cl pz                33     -0.239670  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.13062949 y =   0.10616560 z =   0.25519895
-
- moments of inertia (a.u.)
- ------------------
-         952.818655114922         118.794537936475          -0.941352477758
-         118.794537936475          27.539641859129           2.997890092184
-          -0.941352477758           2.997890092184         966.900239103310
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.19   1.99  0.38  1.54  1.02  1.26
-    2 F    9     9.46   1.98  0.44  2.46  1.55  3.03
-    3 H    1     0.78   0.49  0.29
-    4 H    1     0.79   0.48  0.31
-    5 H    1     0.79   0.49  0.30
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.14
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.496841      0.000000      4.196822
-     1   0 1 0      2.239041      0.000000      5.273499
-     1   0 0 1     -0.422158      0.000000      8.474977
-
-     2   2 0 0    -20.557845      0.000000     13.476121
-     2   1 1 0      2.763666      0.000000    -56.883609
-     2   1 0 1     -0.066981      0.000000      1.662359
-     2   0 2 0    -40.241721      0.000000    459.526751
-     2   0 1 1      0.396045      0.000000     -0.954912
-     2   0 0 2    -20.248315      0.000000      8.292765
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.243545   2.291702   0.032000   -0.009614  -0.002032  -0.008886
-   2 F      -0.431701   4.962767   0.357105    0.010079  -0.000345   0.016124
-   3 H       0.815228   1.774277   1.677074   -0.000452   0.015267   0.001477
-   4 H       0.769952   1.766174  -1.675847    0.001496  -0.010523  -0.005516
-   5 H      -2.067181   1.367046  -0.011694   -0.000840  -0.009434  -0.003563
-   6 Cl      0.589730  -3.414654   0.298794   -0.000669   0.007067   0.000364
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
-                 ----------------------------------------
- neb: finished bead                     2
- neb: final energy  -595.75848403715963     
- neb: running bead                     3
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.21487223    2.23730518    0.04581545     2.000
-     2   -0.14814683    4.97440017    0.86262798     1.720
-     3    0.80328546    1.75035832    1.67559480     1.300
-     4    0.75140343    1.77425805   -1.72989587     1.300
-     5   -2.11050546    1.36970706   -0.04367270     1.300
-     6    0.62178628   -3.16619345    0.35685208     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     17,   169 )     169
-    2 (     24,   369 )     369
-    3 (      9,   121 )     121
-    4 (      9,   146 )     146
-    5 (     14,   143 )     143
-    6 (     28,   501 )     501
- number of -cosmo- surface points =      101
- molecular surface =     89.653 angstrom**2
- molecular volume  =     55.283 angstrom**3
- G(cav/disp)       =      1.308 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     321.8s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     321.8s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 101
-rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 101
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.907D+04 #integrals = 1.732D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7366675352  1.78D-02  4.41D-03    315.8
-                 2     -595.7366908702  2.58D-04  9.99D-05    315.9
-                 3     -595.7366908278  2.52D-05  8.77D-06    316.0
-                 4     -595.7366908457  3.18D-06  1.25D-06    316.0
-                 5     -595.7366907294  1.11D-06  3.66D-07    316.1
-                 6     -595.7366906643  3.47D-06  1.15D-06    316.2
-                 7     -595.7366906032  2.69D-07  9.82D-08    316.3
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7366906032
- (electrostatic) solvation energy =       595.7366906032 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.736690603166
-      One-electron energy =  -1004.705562282960
-      Two-electron energy =    319.906231068203
- Nuclear repulsion energy =     82.467194352505
-             COSMO energy =      6.595446259085
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9721
-    2  -26.0895
-    3  -11.2267
-    4  -10.3611
-    5   -7.8239
-    6   -7.8238
-    7   -7.8238
-    8   -1.4999
-    9   -0.9509
-   10   -0.9196
-   11   -0.6526
-   12   -0.6271
-   13   -0.5852
-   14   -0.5058
-   15   -0.5018
-   16   -0.3628
-   17   -0.3626
-   18   -0.3573
-   19    0.2876
-   20    0.3099
-   21    0.3572
-   22    0.3876
-   23    0.7436
-   24    0.8658
-   25    0.8746
-   26    0.8987
-   27    0.9589
-   28    0.9696
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.499939D+00
-              MO Center= -7.9D-02,  2.5D+00,  4.3D-01, r^2= 4.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.780620  2 F  s                 10     -0.246115  2 F  s          
-    11      0.234597  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.508957D-01
-              MO Center=  2.1D-01, -8.5D-01,  1.5D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.466396  6 Cl s                 34      0.468234  6 Cl s          
-    26     -0.389918  6 Cl s                  6      0.298449  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.195875D-01
-              MO Center=  3.2D-02,  3.9D-01,  1.1D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.500337  1 C  s                 34     -0.318595  6 Cl s          
-    30     -0.297889  6 Cl s                 26      0.253361  6 Cl s          
-    15     -0.218594  2 F  s                  2      0.181454  1 C  s          
-     1     -0.171729  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.526489D-01
-              MO Center= -8.2D-02,  1.8D+00,  2.1D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.260420  1 C  pz                18      0.243751  2 F  pz         
-    17     -0.229415  2 F  py                14      0.226984  2 F  pz         
-     9      0.215348  1 C  pz                13     -0.204309  2 F  py         
-    16      0.166292  2 F  px                19      0.158797  3 H  s          
-    12      0.153344  2 F  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.270886D-01
-              MO Center= -1.4D-01,  1.9D+00,  1.8D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.363243  2 F  px                12      0.333383  2 F  px         
-     7      0.239627  1 C  px                 3      0.228939  1 C  px         
-    18     -0.195655  2 F  pz                14     -0.179743  2 F  pz         
-
- Vector   13  Occ=2.000000D+00  E=-5.852272D-01
-              MO Center= -6.9D-02,  2.2D+00,  3.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.367874  2 F  py                18      0.329385  2 F  pz         
-    13      0.306573  2 F  py                14      0.284053  2 F  pz         
-     4     -0.236834  1 C  py                 8     -0.165836  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-5.058028D-01
-              MO Center= -1.5D-01,  1.7D+00,  5.7D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.343982  2 F  px                12      0.290161  2 F  px         
-    18     -0.264013  2 F  pz                 3     -0.228713  1 C  px         
-    22     -0.225080  4 H  s                 14     -0.223361  2 F  pz         
-    24      0.201882  5 H  s                 21     -0.199011  4 H  s          
-    23      0.179223  5 H  s                  5      0.178202  1 C  pz         
-
- Vector   15  Occ=2.000000D+00  E=-5.017600D-01
-              MO Center= -3.0D-02,  1.8D+00,  3.9D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.290022  2 F  pz                16      0.278940  2 F  px         
-    17     -0.251713  2 F  py                14      0.247335  2 F  pz         
-    12      0.236042  2 F  px                19     -0.218734  3 H  s          
-     5     -0.213398  1 C  pz                13     -0.207644  2 F  py         
-     3     -0.185952  1 C  px                20     -0.172677  3 H  s          
-
- Vector   16  Occ=2.000000D+00  E=-3.628277D-01
-              MO Center=  3.3D-01, -1.7D+00,  1.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.552943  6 Cl pz                33      0.523129  6 Cl pz         
-    29     -0.250438  6 Cl pz                35      0.168444  6 Cl px         
-    31      0.159446  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.625715D-01
-              MO Center=  3.3D-01, -1.7D+00,  1.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.556717  6 Cl px                31      0.526825  6 Cl px         
-    27     -0.252174  6 Cl px                37     -0.164658  6 Cl pz         
-    33     -0.155737  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.572873D-01
-              MO Center=  3.2D-01, -1.6D+00,  2.0D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.573030  6 Cl py                32      0.547727  6 Cl py         
-    28     -0.261370  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 2.875933D-01
-              MO Center= -1.9D-02,  1.4D+00,  2.3D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.049304  3 H  s                  8      0.913737  1 C  py         
-     6     -0.589422  1 C  s                 15     -0.446804  2 F  s          
-    17      0.367006  2 F  py                 9     -0.339477  1 C  pz         
-     4      0.333942  1 C  py                 7     -0.306000  1 C  px         
-    13      0.201776  2 F  py                24      0.179191  5 H  s          
-
- Vector   20  Occ=0.000000D+00  E= 3.098772D-01
-              MO Center= -3.3D-01,  8.2D-01, -3.9D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.060457  1 C  s                 24     -1.261302  5 H  s          
-    22     -1.247951  4 H  s                 20     -0.426566  3 H  s          
-     9     -0.408668  1 C  pz                 8     -0.254477  1 C  py         
-     7     -0.219021  1 C  px                 1     -0.169005  1 C  s          
-    30      0.162747  6 Cl s                 17      0.157162  2 F  py         
-
- Vector   21  Occ=0.000000D+00  E= 3.571799D-01
-              MO Center= -3.3D-01,  8.6D-01, -4.1D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.428274  5 H  s                 22      1.413425  4 H  s          
-     7     -1.167731  1 C  px                 9      0.614663  1 C  pz         
-     3     -0.285425  1 C  px                 8     -0.159280  1 C  py         
-     5      0.152416  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.875990D-01
-              MO Center=  3.0D-01,  1.0D+00,  6.5D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.862087  3 H  s                  9     -1.228954  1 C  pz         
-     6     -0.738428  1 C  s                 22     -0.653635  4 H  s          
-     7     -0.582195  1 C  px                24     -0.496526  5 H  s          
-     8     -0.384172  1 C  py                15      0.362898  2 F  s          
-    17     -0.311479  2 F  py                 5     -0.250172  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.435965D-01
-              MO Center=  3.1D-01, -1.6D+00,  1.7D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.739193  6 Cl s                 34     -1.597713  6 Cl s          
-    26     -0.416609  6 Cl s                  6     -0.345395  1 C  s          
-     4     -0.253027  1 C  py                32     -0.223661  6 Cl py         
-    36      0.210920  6 Cl py                20      0.193249  3 H  s          
-     8      0.176052  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.657944D-01
-              MO Center=  2.7D-01, -1.3D+00,  1.9D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.942307  6 Cl px                35     -0.866573  6 Cl px         
-    33     -0.655759  6 Cl pz                37      0.603035  6 Cl pz         
-     7     -0.418037  1 C  px                 9      0.304838  1 C  pz         
-    27     -0.274210  6 Cl px                21      0.243983  4 H  s          
-    23     -0.211045  5 H  s                 29      0.190829  6 Cl pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.746112D-01
-              MO Center=  2.7D-01, -1.4D+00,  1.5D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.964325  6 Cl pz                37     -0.895482  6 Cl pz         
-    31      0.676648  6 Cl px                35     -0.627171  6 Cl px         
-     9     -0.500977  1 C  pz                 7     -0.319921  1 C  px         
-    29     -0.279937  6 Cl pz                20      0.262264  3 H  s          
-    19      0.202296  3 H  s                 27     -0.196493  6 Cl px         
-
- Vector   26  Occ=0.000000D+00  E= 8.986573D-01
-              MO Center=  2.2D-01, -9.6D-01,  1.5D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.067802  6 Cl py                36     -0.959563  6 Cl py         
-     4     -0.465092  1 C  py                 8      0.353727  1 C  py         
-    28     -0.311494  6 Cl py                 6     -0.278395  1 C  s          
-    20      0.208095  3 H  s                 19      0.172037  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.589439D-01
-              MO Center= -1.5D-01,  9.4D-01, -1.0D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.270603  1 C  pz                 7      0.785093  1 C  px         
-     5     -0.644077  1 C  pz                19     -0.486532  3 H  s          
-     3     -0.425718  1 C  px                37     -0.341604  6 Cl pz         
-    33      0.334851  6 Cl pz                23      0.291597  5 H  s          
-    21      0.254826  4 H  s                 20     -0.211579  3 H  s          
-
- Vector   28  Occ=0.000000D+00  E= 9.696247D-01
-              MO Center= -1.9D-02,  8.6D-01,  1.3D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.065304  1 C  px                 9     -0.707533  1 C  pz         
-     3     -0.620489  1 C  px                21     -0.472538  4 H  s          
-    23      0.442475  5 H  s                  5      0.399012  1 C  pz         
-    35     -0.396961  6 Cl px                31      0.384991  6 Cl px         
-    37      0.254022  6 Cl pz                33     -0.247291  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.22887085 y =   0.22565039 z =   0.42496007
-
- moments of inertia (a.u.)
- ------------------
-         897.372444648321          92.328303162978           1.357676849442
-          92.328303162978          28.588990012425         -36.429819541530
-           1.357676849442         -36.429819541530         901.953790373947
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.23   1.99  0.38  1.51  1.05  1.31
-    2 F    9     9.46   1.98  0.44  2.44  1.55  3.04
-    3 H    1     0.76   0.50  0.25
-    4 H    1     0.78   0.47  0.31
-    5 H    1     0.79   0.47  0.31
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.13
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.627574      0.000000      7.391995
-     1   0 1 0      1.879722      0.000000      9.262467
-     1   0 0 1     -0.696881      0.000000     14.007056
-
-     2   2 0 0    -20.509686      0.000000     12.711165
-     2   1 1 0      2.274132      0.000000    -43.136263
-     2   1 0 1     -0.091297      0.000000      2.701133
-     2   0 2 0    -39.456193      0.000000    431.244240
-     2   0 1 1     -0.520750      0.000000     19.830654
-     2   0 0 2    -20.413035      0.000000     14.676641
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.214872   2.237305   0.045815    0.000722  -0.025969  -0.015871
-   2 F      -0.148147   4.974400   0.862628    0.019625   0.018551   0.039675
-   3 H       0.803285   1.750358   1.675595   -0.008084   0.037324  -0.003332
-   4 H       0.751403   1.774258  -1.729896    0.001595  -0.020355  -0.013923
-   5 H      -2.110505   1.369707  -0.043673   -0.012714  -0.022694  -0.007536
-   6 Cl      0.621786  -3.166193   0.356852   -0.001145   0.013143   0.000988
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     3
- neb: final energy  -595.73669060316604     
- neb: running bead                     4
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.20076067    1.99643298    0.02481106     2.000
-     2    0.10675295    5.06693606    1.31683467     1.720
-     3    0.81007277    1.86664250    1.70513117     1.300
-     4    0.77160178    1.74235162   -1.76978045     1.300
-     5   -2.14702352    1.33626088   -0.05056922     1.300
-     6    0.60411780   -3.02980297    0.34627221     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   165 )     165
-    2 (     24,   386 )     386
-    3 (      8,   108 )     108
-    4 (     10,   152 )     152
-    5 (     14,   145 )     145
-    6 (     28,   489 )     489
- number of -cosmo- surface points =      103
- molecular surface =     89.170 angstrom**2
- molecular volume  =     54.891 angstrom**3
- G(cav/disp)       =      1.306 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     322.9s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     322.9s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.932D+04 #integrals = 1.749D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6861783886  1.07D-02  3.35D-03    316.9
-                 2     -595.6861886474  2.48D-04  1.25D-04    317.0
-                 3     -595.6861883663  3.84D-05  1.50D-05    317.1
-                 4     -595.6861884734  5.55D-06  2.14D-06    317.1
-                 5     -595.6861883472  5.74D-07  2.80D-07    317.2
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6861883472
- (electrostatic) solvation energy =       595.6861883472 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.686188347215
-      One-electron energy =  -1002.472204907177
-      Two-electron energy =    319.036410513744
- Nuclear repulsion energy =     81.165794781103
-             COSMO energy =      6.583811265115
-
-        Time for solution =      0.4s
+        Time for solution =      4.1s
 
 
              Final eigenvalues
@@ -147660,243 +101363,233 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
               1      
     1 -103.9778
-    2  -26.0224
-    3  -11.2429
-    4  -10.3669
-    5   -7.8298
-    6   -7.8295
-    7   -7.8295
-    8   -1.4144
-    9   -0.9626
-   10   -0.9207
-   11   -0.6381
-   12   -0.6011
-   13   -0.5044
-   14   -0.4976
-   15   -0.4711
-   16   -0.3674
-   17   -0.3670
-   18   -0.3565
-   19    0.1975
-   20    0.3001
-   21    0.3512
-   22    0.3704
-   23    0.7418
-   24    0.8564
-   25    0.8622
-   26    0.9188
-   27    0.9574
-   28    0.9600
+    2  -25.7453
+    3  -11.3582
+    4  -10.3674
+    5   -7.8303
+    6   -7.8303
+    7   -7.8303
+    8   -1.1934
+    9   -0.9463
+   10   -0.8774
+   11   -0.4990
+   12   -0.3685
+   13   -0.3684
+   14   -0.3684
+   15   -0.3403
+   16   -0.3023
+   17   -0.3023
+   18   -0.3023
+   19   -0.1119
+   20    0.0138
+   21    0.0366
+   22    0.2933
+   23    0.7299
+   24    0.8656
+   25    0.8667
+   26    0.8667
+   27    0.9192
+   28    0.9229
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.414395D+00
-              MO Center=  5.3D-02,  2.6D+00,  6.7D-01, r^2= 4.1D-01
+ Vector    8  Occ=2.000000D+00  E=-1.193432D+00
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 3.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.797917  2 F  s                 10     -0.249893  2 F  s          
-    11      0.237543  2 F  s          
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-9.625670D-01
-              MO Center=  1.7D-01, -6.6D-01,  1.3D-01, r^2= 2.5D+00
+ Vector    9  Occ=2.000000D+00  E=-9.462997D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 8.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.444645  6 Cl s                 34      0.436794  6 Cl s          
-    26     -0.369587  6 Cl s                  6      0.340619  1 C  s          
+    34      0.565311  6 Cl s                 30      0.554588  6 Cl s          
+    26     -0.465338  6 Cl s          
 
- Vector   10  Occ=2.000000D+00  E=-9.207418D-01
-              MO Center=  5.8D-02,  1.0D-01,  9.3D-02, r^2= 2.8D+00
+ Vector   10  Occ=2.000000D+00  E=-8.773671D-01
+              MO Center= -4.6D-02,  4.7D-01, -1.0D+00, r^2= 8.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.489903  1 C  s                 34     -0.360074  6 Cl s          
-    30     -0.330989  6 Cl s                 26      0.282665  6 Cl s          
-     2      0.182861  1 C  s                  1     -0.168927  1 C  s          
-    15     -0.153570  2 F  s          
+     6      0.601943  1 C  s                  2      0.246970  1 C  s          
+    21      0.225209  4 H  s                  1     -0.206186  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.380983D-01
-              MO Center= -1.8D-02,  1.3D+00,  2.3D-01, r^2= 1.5D+00
+ Vector   11  Occ=2.000000D+00  E=-4.990327D-01
+              MO Center= -3.6D-01,  4.2D-01, -5.6D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.315652  1 C  pz                 9      0.234098  1 C  pz         
-    19      0.222763  3 H  s                 17     -0.206613  2 F  py         
-    13     -0.183277  2 F  py                 3      0.181057  1 C  px         
-    20      0.151468  3 H  s          
+     6      0.499282  1 C  s                  5      0.347223  1 C  pz         
+     9      0.295809  1 C  pz                 3     -0.229098  1 C  px         
+    21     -0.217642  4 H  s                 22     -0.214982  4 H  s          
+     7     -0.192303  1 C  px         
 
- Vector   12  Occ=2.000000D+00  E=-6.010917D-01
-              MO Center= -1.8D-01,  1.2D+00, -7.7D-02, r^2= 1.5D+00
+ Vector   12  Occ=2.000000D+00  E=-3.684557D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.316933  1 C  px                 7      0.266366  1 C  px         
-    21      0.206990  4 H  s                 23     -0.206400  5 H  s          
-     5     -0.186887  1 C  pz                16      0.170163  2 F  px         
-     9     -0.157397  1 C  pz                12      0.155661  2 F  px         
-    24     -0.150152  5 H  s          
+    36      0.490035  6 Cl py                32      0.464442  6 Cl py         
+    37     -0.307452  6 Cl pz                33     -0.291396  6 Cl pz         
+    28     -0.222256  6 Cl py         
 
- Vector   13  Occ=2.000000D+00  E=-5.044338D-01
-              MO Center=  4.2D-02,  2.4D+00,  6.1D-01, r^2= 1.1D+00
+ Vector   13  Occ=2.000000D+00  E=-3.684385D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.494239  2 F  pz                14      0.420679  2 F  pz         
-    16      0.266772  2 F  px                12      0.227437  2 F  px         
-     8     -0.158543  1 C  py         
+    35      0.409789  6 Cl px                31      0.388465  6 Cl px         
+    37     -0.374679  6 Cl pz                33     -0.355190  6 Cl pz         
+    27     -0.185889  6 Cl px                36     -0.176649  6 Cl py         
+    29      0.169965  6 Cl pz                32     -0.167450  6 Cl py         
 
- Vector   14  Occ=2.000000D+00  E=-4.975882D-01
-              MO Center=  1.0D-02,  2.4D+00,  5.6D-01, r^2= 1.1D+00
+ Vector   14  Occ=2.000000D+00  E=-3.684364D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.505160  2 F  px                12      0.429958  2 F  px         
-    18     -0.284093  2 F  pz                14     -0.241687  2 F  pz         
+    35      0.408298  6 Cl px                31      0.387058  6 Cl px         
+    37      0.323443  6 Cl pz                33      0.306614  6 Cl pz         
+    36      0.261130  6 Cl py                32      0.247554  6 Cl py         
+    27     -0.185215  6 Cl px         
 
- Vector   15  Occ=2.000000D+00  E=-4.711458D-01
-              MO Center=  7.3D-02,  1.9D+00,  5.3D-01, r^2= 2.2D+00
+ Vector   15  Occ=2.000000D+00  E=-3.403238D-01
+              MO Center= -1.1D+00,  3.2D-01, -1.2D+00, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.480397  2 F  py                13      0.399229  2 F  py         
-     8     -0.177029  1 C  py                 5      0.155361  1 C  pz         
-     4     -0.150463  1 C  py         
+    24      0.491433  5 H  s                  7     -0.274455  1 C  px         
+     9     -0.239696  1 C  pz                20     -0.200713  3 H  s          
+     3     -0.190983  1 C  px                23      0.189933  5 H  s          
+     8     -0.175279  1 C  py                 5     -0.164834  1 C  pz         
 
- Vector   16  Occ=2.000000D+00  E=-3.674492D-01
-              MO Center=  3.2D-01, -1.6D+00,  1.8D-01, r^2= 1.3D+00
+ Vector   16  Occ=2.000000D+00  E=-3.023238D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.511528  6 Cl pz                33      0.486827  6 Cl pz         
-    35      0.271527  6 Cl px                31      0.258240  6 Cl px         
-    29     -0.232750  6 Cl pz         
+    17      0.514424  2 F  py                13      0.397193  2 F  py         
+    18      0.369294  2 F  pz                14      0.285136  2 F  pz         
+    16      0.156415  2 F  px         
 
- Vector   17  Occ=2.000000D+00  E=-3.670386D-01
-              MO Center=  3.2D-01, -1.6D+00,  1.8D-01, r^2= 1.3D+00
+ Vector   17  Occ=2.000000D+00  E=-3.023155D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.512073  6 Cl px                31      0.487786  6 Cl px         
-    37     -0.267418  6 Cl pz                33     -0.254756  6 Cl pz         
-    27     -0.233133  6 Cl px         
+    18      0.488110  2 F  pz                14      0.376880  2 F  pz         
+    16     -0.359244  2 F  px                12     -0.277380  2 F  px         
+    17     -0.241173  2 F  py                13     -0.186215  2 F  py         
 
- Vector   18  Occ=2.000000D+00  E=-3.564999D-01
-              MO Center=  3.0D-01, -1.2D+00,  2.3D-01, r^2= 2.6D+00
+ Vector   18  Occ=2.000000D+00  E=-3.023153D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.563444  6 Cl py                32      0.529604  6 Cl py         
-    28     -0.253126  6 Cl py                17     -0.181523  2 F  py         
+    16      0.521488  2 F  px                12      0.402652  2 F  px         
+    17     -0.320434  2 F  py                13     -0.247414  2 F  py         
+    18      0.225485  2 F  pz                14      0.174102  2 F  pz         
 
- Vector   19  Occ=0.000000D+00  E= 1.974525D-01
-              MO Center= -9.2D-02,  1.4D+00,  1.1D-01, r^2= 1.8D+00
+ Vector   19  Occ=0.000000D+00  E=-1.118653D-01
+              MO Center= -1.4D-01,  1.9D+00,  2.0D-01, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.705736  1 C  py                 4      0.413030  1 C  py         
-    17      0.360468  2 F  py                15     -0.303760  2 F  s          
-    20      0.241294  3 H  s                 13      0.228482  2 F  py         
-    18      0.200856  2 F  pz                 7     -0.161118  1 C  px         
-    36      0.152215  6 Cl py         
+    20      0.649761  3 H  s                 24      0.338604  5 H  s          
+    19      0.299364  3 H  s                  6     -0.172297  1 C  s          
 
- Vector   20  Occ=0.000000D+00  E= 3.000778D-01
-              MO Center= -2.3D-01,  8.1D-01, -2.6D-01, r^2= 3.1D+00
+ Vector   20  Occ=0.000000D+00  E= 1.380067D-02
+              MO Center= -8.6D-01,  4.1D-01, -9.9D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.154813  1 C  s                 24     -1.210894  5 H  s          
-    22     -1.204651  4 H  s                 20     -0.768440  3 H  s          
-     8     -0.356811  1 C  py                 9     -0.237889  1 C  pz         
-     1     -0.161421  1 C  s          
+    24      0.534553  5 H  s                  7      0.382471  1 C  px         
+     9      0.299861  1 C  pz                 8      0.272293  1 C  py         
+    20     -0.273610  3 H  s                  3      0.266937  1 C  px         
+     5      0.206725  1 C  pz                 4      0.187670  1 C  py         
+    23      0.172317  5 H  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.512399D-01
-              MO Center= -3.4D-01,  8.2D-01, -4.5D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.657878D-02
+              MO Center= -2.9D-01,  4.3D-01, -6.4D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.471509  4 H  s                 24     -1.464212  5 H  s          
-     7     -1.174174  1 C  px                 9      0.695721  1 C  pz         
-     3     -0.270499  1 C  px                 5      0.160345  1 C  pz         
-     8     -0.158339  1 C  py         
+     8      0.608569  1 C  py                 4      0.366609  1 C  py         
+     7     -0.328078  1 C  px                 3     -0.201630  1 C  px         
 
- Vector   22  Occ=0.000000D+00  E= 3.703751D-01
-              MO Center=  3.2D-01,  9.5D-01,  7.1D-01, r^2= 2.5D+00
+ Vector   22  Occ=0.000000D+00  E= 2.933064D-01
+              MO Center=  3.3D-01,  5.6D-01, -1.5D+00, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.076653  3 H  s                  9     -1.325908  1 C  pz         
-     7     -0.758770  1 C  px                24     -0.706996  5 H  s          
-    22     -0.699065  4 H  s                  6     -0.532582  1 C  s          
-     5     -0.237423  1 C  pz                 8     -0.196039  1 C  py         
+    22      1.873038  4 H  s                  6     -1.193238  1 C  s          
+     9      0.832866  1 C  pz                 7     -0.587259  1 C  px         
+     5      0.237285  1 C  pz                 3     -0.173730  1 C  px         
+     8     -0.163514  1 C  py         
 
- Vector   23  Occ=0.000000D+00  E= 7.418020D-01
-              MO Center=  3.3D-01, -1.7D+00,  1.8D-01, r^2= 2.3D+00
+ Vector   23  Occ=0.000000D+00  E= 7.299363D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.747764  6 Cl s                 34     -1.600214  6 Cl s          
-    26     -0.419425  6 Cl s                  6     -0.273684  1 C  s          
-    32     -0.260232  6 Cl py                36      0.251872  6 Cl py         
-     4     -0.204520  1 C  py         
+    30      1.861626  6 Cl s                 34     -1.716927  6 Cl s          
+    26     -0.444421  6 Cl s          
 
- Vector   24  Occ=0.000000D+00  E= 8.563781D-01
-              MO Center=  2.4D-01, -1.1D+00,  1.8D-01, r^2= 3.0D+00
+ Vector   24  Occ=0.000000D+00  E= 8.656238D-01
+              MO Center=  1.4D+00, -3.5D+00,  1.8D+00, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.868748  6 Cl px                35     -0.789224  6 Cl px         
-    33     -0.683755  6 Cl pz                37      0.621545  6 Cl pz         
-     7     -0.482831  1 C  px                 9      0.402283  1 C  pz         
-    21      0.279626  4 H  s                 27     -0.253447  6 Cl px         
-    23     -0.232710  5 H  s                  3      0.213027  1 C  px         
+    32      0.994508  6 Cl py                36     -0.923423  6 Cl py         
+    33     -0.597356  6 Cl pz                37      0.554658  6 Cl pz         
+    31     -0.434567  6 Cl px                35      0.403508  6 Cl px         
+    28     -0.288662  6 Cl py                29      0.173386  6 Cl pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.622409D-01
-              MO Center=  2.2D-01, -1.1D+00,  9.0D-02, r^2= 2.9D+00
+ Vector   25  Occ=0.000000D+00  E= 8.666684D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.889944  6 Cl pz                37     -0.815052  6 Cl pz         
-    31      0.681370  6 Cl px                35     -0.624295  6 Cl px         
-     9     -0.606421  1 C  pz                 7     -0.444115  1 C  px         
-    20      0.292383  3 H  s                 19      0.260381  3 H  s          
-    29     -0.259144  6 Cl pz                 5      0.206774  1 C  pz         
+    31      0.911116  6 Cl px                33     -0.846600  6 Cl pz         
+    35     -0.846423  6 Cl px                37      0.786487  6 Cl pz         
+    27     -0.264413  6 Cl px                29      0.245691  6 Cl pz         
 
- Vector   26  Occ=0.000000D+00  E= 9.188251D-01
-              MO Center=  2.5D-01, -1.1D+00,  1.6D-01, r^2= 2.6D+00
+ Vector   26  Occ=0.000000D+00  E= 8.666822D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.134648  6 Cl py                36     -1.057789  6 Cl py         
-    28     -0.327954  6 Cl py                 4     -0.276060  1 C  py         
-     6     -0.217763  1 C  s                 19      0.207593  3 H  s          
-    21      0.193184  4 H  s                 23      0.191401  5 H  s          
-    31     -0.188149  6 Cl px                30      0.185363  6 Cl s          
+    32      0.736564  6 Cl py                31      0.732579  6 Cl px         
+    33      0.692808  6 Cl pz                36     -0.684270  6 Cl py         
+    35     -0.680568  6 Cl px                37     -0.643621  6 Cl pz         
+    28     -0.213757  6 Cl py                27     -0.212600  6 Cl px         
+    29     -0.201058  6 Cl pz         
 
- Vector   27  Occ=0.000000D+00  E= 9.573862D-01
-              MO Center= -4.8D-02,  6.3D-01, -1.5D-01, r^2= 3.1D+00
+ Vector   27  Occ=0.000000D+00  E= 9.192455D-01
+              MO Center= -4.1D-01,  4.0D-01, -4.2D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.079832  1 C  px                 9      0.968760  1 C  pz         
-     3     -0.586568  1 C  px                 5     -0.477151  1 C  pz         
-    23      0.412107  5 H  s                 35     -0.406136  6 Cl px         
-    31      0.392065  6 Cl px                19     -0.387241  3 H  s          
-    37     -0.335145  6 Cl pz                33      0.321383  6 Cl pz         
+     9      1.083169  1 C  pz                 7     -0.762526  1 C  px         
+     5     -0.722268  1 C  pz                21      0.510824  4 H  s          
+     3      0.508099  1 C  px                 6     -0.310930  1 C  s          
+    22      0.268391  4 H  s                 19     -0.189401  3 H  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.600303D-01
-              MO Center= -6.5D-02,  5.8D-01,  1.6D-01, r^2= 3.2D+00
+ Vector   28  Occ=0.000000D+00  E= 9.229162D-01
+              MO Center= -7.6D-02,  1.0D+00, -2.5D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.043338  1 C  pz                 7     -0.773455  1 C  px         
-     5     -0.559342  1 C  pz                21      0.503705  4 H  s          
-    37     -0.444075  6 Cl pz                 3      0.438853  1 C  px         
-    33      0.424621  6 Cl pz                35      0.392102  6 Cl px         
-    31     -0.371879  6 Cl px                23     -0.309549  5 H  s          
+     4      0.860686  1 C  py                 8     -0.735325  1 C  py         
+    19      0.647716  3 H  s                 20     -0.441819  3 H  s          
+     7     -0.272138  1 C  px                21      0.224522  4 H  s          
+     3      0.188081  1 C  px                 6     -0.154266  1 C  s          
 
 
  center of mass
  --------------
- x =   0.29242393 y =   0.27911143 z =   0.54076987
+ x =   1.93983533 y =   0.20772335 z =   3.24863358
 
  moments of inertia (a.u.)
  ------------------
-         882.649616517856          64.182249046146           0.858470598973
-          64.182249046146          36.528867294383         -80.289498940202
-           0.858470598973         -80.289498940202         873.060717038663
+        5167.830819766277          12.140732586525        -238.341155060282
+          12.140732586525         673.508488308353        -660.754422281034
+        -238.341155060282        -660.754422281034        4775.722699427517
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.32   1.99  0.41  1.44  1.10  1.38
-    2 F    9     9.52   1.98  0.44  2.43  1.56  3.11
-    3 H    1     0.71   0.49  0.22
-    4 H    1     0.75   0.47  0.28
-    5 H    1     0.75   0.47  0.28
-    6 Cl  17    17.95   2.00  1.96  5.91  1.05  2.94  0.99  3.11
+    1 C    6     6.10   1.99  0.48  0.98  1.41  1.24
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.22   0.05  0.16
+    4 H    1     0.72   0.48  0.25
+    5 H    1     0.96   0.21  0.75
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -147905,19 +101598,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.733550      0.000000      9.460866
-     1   0 1 0      1.194933      0.000000     11.019627
-     1   0 0 1     -1.021938      0.000000     17.771787
+     1   1 0 0     -4.657032      0.000000     62.928996
+     1   0 1 0     -1.881511      0.000000      6.895502
+     1   0 0 1     -9.934251      0.000000    104.496798
 
-     2   2 0 0    -20.159086      0.000000     12.409983
-     2   1 1 0      1.594808      0.000000    -28.665188
-     2   1 0 1     -0.199571      0.000000      4.915802
-     2   0 2 0    -41.571639      0.000000    419.339777
-     2   0 1 1     -2.250692      0.000000     42.544450
-     2   0 0 2    -20.668480      0.000000     23.690703
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -34.580701      0.000000    201.670240
+     2   1 1 0    -13.479668      0.000000      2.160151
+     2   1 0 1    -24.957823      0.000000    330.717619
+     2   0 2 0   -206.619176      0.000000   2229.683871
+     2   0 1 1    -52.782558      0.000000    327.203912
+     2   0 0 2    -70.610014      0.000000    616.587200
 
                               NWChem Gradients Module
                               -----------------------
@@ -147934,2345 +101624,146 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.200761   1.996433   0.024811   -0.005220  -0.051102  -0.021669
-   2 F       0.106753   5.066936   1.316835    0.023530   0.030318   0.048246
-   3 H       0.810073   1.866642   1.705131   -0.009553   0.042136  -0.006460
-   4 H       0.771602   1.742352  -1.769780    0.001180  -0.017838  -0.013595
-   5 H      -2.147024   1.336261  -0.050569   -0.008899  -0.018803  -0.008280
-   6 Cl      0.604118  -3.029803   0.346272   -0.001038   0.015288   0.001758
+   1 C      -0.541637   0.748939  -1.232679    0.042057  -0.011342   0.042045
+   2 F       2.694548  12.533910   6.468752    0.000025   0.000067   0.000062
+   3 H       0.623493   4.700379   1.474711    0.003740   0.017590   0.008264
+   4 H       0.655223   1.071359  -2.938109    0.003794   0.005713  -0.010751
+   5 H      -4.036046  -0.356141  -3.888126   -0.049634  -0.011925  -0.039702
+   6 Cl      2.628542  -6.812878   3.472096    0.000018  -0.000104   0.000081
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     4
- neb: final energy  -595.68618834721497     
- neb: running bead                     5
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.17306735    1.69165769   -0.00228435     2.000
-     2    0.33083835    5.16830978    1.72463514     1.720
-     3    0.78383654    2.04060748    1.69943202     1.300
-     4    0.78256691    1.72046451   -1.79371223     1.300
-     5   -2.16790361    1.31396529   -0.05551894     1.300
-     6    0.58420636   -2.89323266    0.33407964     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   156 )     156
-    2 (     24,   414 )     414
-    3 (      8,    89 )      89
-    4 (     12,   157 )     157
-    5 (     14,   145 )     145
-    6 (     28,   482 )     482
- number of -cosmo- surface points =      105
- molecular surface =     89.048 angstrom**2
- molecular volume  =     54.756 angstrom**3
- G(cav/disp)       =      1.305 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     323.9s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     323.9s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.901D+04 #integrals = 1.762D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6452202779  1.25D-02  4.35D-03    317.8
-                 2     -595.6452399303  8.21D-04  6.56D-04    317.9
-                 3     -595.6452403412  1.37D-04  1.09D-04    318.0
-                 4     -595.6452400279  2.39D-05  1.73D-05    318.1
-                 5     -595.6452402225  1.44D-06  1.08D-06    318.2
-                 6     -595.6452401790  7.18D-07  2.92D-07    318.2
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6452401790
- (electrostatic) solvation energy =       595.6452401790 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.645240179015
-      One-electron energy =  -1001.688003839977
-      Two-electron energy =    318.835904407222
- Nuclear repulsion energy =     80.702472774903
-             COSMO energy =      6.504386478837
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0009
-    2  -25.9169
-    3  -11.2543
-    4  -10.3902
-    5   -7.8533
-    6   -7.8524
-    7   -7.8524
-    8   -1.3257
-    9   -0.9889
-   10   -0.9248
-   11   -0.6350
-   12   -0.6146
-   13   -0.4321
-   14   -0.4279
-   15   -0.4203
-   16   -0.3837
-   17   -0.3834
-   18   -0.3512
-   19    0.1388
-   20    0.2953
-   21    0.3471
-   22    0.3846
-   23    0.7401
-   24    0.8366
-   25    0.8380
-   26    0.9239
-   27    0.9529
-   28    0.9613
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.325655D+00
-              MO Center=  1.7D-01,  2.7D+00,  9.0D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.812802  2 F  s                 10     -0.251384  2 F  s          
-    11      0.233693  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.888586D-01
-              MO Center=  1.7D-01, -7.1D-01,  1.1D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.459266  6 Cl s                 34      0.431657  6 Cl s          
-    26     -0.377126  6 Cl s                  6      0.335929  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.247889D-01
-              MO Center=  3.4D-02,  1.1D-01,  4.9D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.507052  1 C  s                 34     -0.357451  6 Cl s          
-    30     -0.320363  6 Cl s                 26      0.274318  6 Cl s          
-     2      0.195463  1 C  s                  1     -0.175722  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.350028D-01
-              MO Center=  1.9D-02,  1.1D+00,  2.3D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.344614  1 C  pz                 9      0.260632  1 C  pz         
-    19      0.246964  3 H  s                  3      0.196560  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.146247D-01
-              MO Center= -2.0D-01,  8.6D-01, -2.0D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.347202  1 C  px                 7      0.258678  1 C  px         
-    21      0.229923  4 H  s                 23     -0.229365  5 H  s          
-     5     -0.205088  1 C  pz                22      0.165355  4 H  s          
-    24     -0.165367  5 H  s                  9     -0.153015  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.321329D-01
-              MO Center=  1.8D-01,  1.0D+00,  5.3D-01, r^2= 4.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.339709  2 F  pz                32      0.316221  6 Cl py         
-    36      0.283606  6 Cl py                14      0.281122  2 F  pz         
-     8     -0.229796  1 C  py                17      0.201762  2 F  py         
-    16      0.174085  2 F  px                13      0.166642  2 F  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.279214D-01
-              MO Center=  1.7D-01,  2.7D+00,  8.9D-01, r^2= 5.7D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.534630  2 F  px                12      0.439844  2 F  px         
-    18     -0.321105  2 F  pz                14     -0.264122  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.203360D-01
-              MO Center=  1.8D-01,  2.2D+00,  7.8D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.377001  2 F  py                18     -0.345153  2 F  pz         
-    13      0.311750  2 F  py                14     -0.284930  2 F  pz         
-    16     -0.264770  2 F  px                12     -0.218677  2 F  px         
-    36      0.168306  6 Cl py                 6      0.164032  1 C  s          
-    32      0.162987  6 Cl py                20     -0.157450  3 H  s          
-
- Vector   16  Occ=2.000000D+00  E=-3.837385D-01
-              MO Center=  3.1D-01, -1.5D+00,  1.9D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.529432  6 Cl pz                33      0.519041  6 Cl pz         
-    29     -0.246516  6 Cl pz                35      0.207993  6 Cl px         
-    31      0.203313  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.834331D-01
-              MO Center=  3.0D-01, -1.5D+00,  1.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.530159  6 Cl px                31      0.520518  6 Cl px         
-    27     -0.247117  6 Cl px                37     -0.206699  6 Cl pz         
-    33     -0.203088  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.512035D-01
-              MO Center=  2.5D-01,  4.3D-01,  5.1D-01, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.449571  6 Cl py                32      0.403395  6 Cl py         
-    17     -0.392650  2 F  py                13     -0.313244  2 F  py         
-    28     -0.193246  6 Cl py                18     -0.173419  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.388455D-01
-              MO Center= -4.6D-02,  9.0D-01,  8.6D-02, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.718979  1 C  py                 4      0.441366  1 C  py         
-    36      0.290913  6 Cl py                17      0.231592  2 F  py         
-    32      0.186973  6 Cl py                18      0.167002  2 F  pz         
-    15     -0.159070  2 F  s                 13      0.154569  2 F  py         
-
- Vector   20  Occ=0.000000D+00  E= 2.952762D-01
-              MO Center= -3.0D-01,  8.1D-01, -3.6D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.127856  1 C  s                 24     -1.270033  5 H  s          
-    22     -1.260133  4 H  s                 20     -0.562595  3 H  s          
-     9     -0.357445  1 C  pz                 7     -0.202953  1 C  px         
-     1     -0.159627  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.471295D-01
-              MO Center= -3.5D-01,  8.0D-01, -4.9D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.531790  4 H  s                 24     -1.512956  5 H  s          
-     7     -1.217205  1 C  px                 9      0.732173  1 C  pz         
-     3     -0.262539  1 C  px                 8     -0.165587  1 C  py         
-     5      0.157553  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.845748D-01
-              MO Center=  3.7D-01,  1.0D+00,  8.2D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.178174  3 H  s                  9     -1.301478  1 C  pz         
-     7     -0.746644  1 C  px                 6     -0.657620  1 C  s          
-    24     -0.633430  5 H  s                 22     -0.609042  4 H  s          
-     8     -0.244685  1 C  py                 5     -0.218145  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.401450D-01
-              MO Center=  3.5D-01, -1.8D+00,  1.9D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.741279  6 Cl s                 34     -1.612248  6 Cl s          
-    26     -0.413221  6 Cl s                 32     -0.344551  6 Cl py         
-    36      0.307599  6 Cl py                 6     -0.208920  1 C  s          
-     4     -0.156418  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.365590D-01
-              MO Center=  1.6D-01, -9.7D-01,  1.4D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.081584  6 Cl pz                37     -0.966906  6 Cl pz         
-     9     -0.716336  1 C  pz                 5      0.314799  1 C  pz         
-    29     -0.316163  6 Cl pz                21     -0.275355  4 H  s          
-    19      0.240944  3 H  s                 22     -0.177683  4 H  s          
-    20      0.168453  3 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.380424D-01
-              MO Center=  2.7D-01, -9.5D-01,  1.2D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.066164  6 Cl px                35     -0.954626  6 Cl px         
-     7     -0.677271  1 C  px                27     -0.311530  6 Cl px         
-     3      0.308811  1 C  px                23     -0.302064  5 H  s          
-    32      0.192310  6 Cl py                24     -0.188170  5 H  s          
-    36     -0.173730  6 Cl py                19      0.162470  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 9.238901D-01
-              MO Center=  1.7D-01, -9.1D-01,  7.5D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36     -1.188339  6 Cl py                32      1.120438  6 Cl py         
-    34     -0.514287  6 Cl s                 30      0.463007  6 Cl s          
-     8     -0.355730  1 C  py                28     -0.316824  6 Cl py         
-    21      0.314071  4 H  s                 23      0.303392  5 H  s          
-     9      0.271408  1 C  pz                 7      0.183790  1 C  px         
-
- Vector   27  Occ=0.000000D+00  E= 9.528960D-01
-              MO Center=  1.1D-01,  3.5D-01,  1.5D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.238060  1 C  px                 3     -0.647609  1 C  px         
-    35     -0.622076  6 Cl px                31      0.562288  6 Cl px         
-     9     -0.519792  1 C  pz                23      0.444204  5 H  s          
-    21     -0.383237  4 H  s                  5      0.273303  1 C  pz         
-    37      0.273185  6 Cl pz                33     -0.247396  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.612669D-01
-              MO Center= -9.9D-02,  2.4D-01, -6.7D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.309552  1 C  pz                 5     -0.667092  1 C  pz         
-    37     -0.612251  6 Cl pz                 7      0.569686  1 C  px         
-    33      0.552579  6 Cl pz                19     -0.424425  3 H  s          
-     3     -0.316477  1 C  px                35     -0.278101  6 Cl px         
-    21      0.261537  4 H  s                 31      0.257809  6 Cl px         
-
-
- center of mass
- --------------
- x =   0.34832811 y =   0.32513413 z =   0.64167039
-
- moments of inertia (a.u.)
- ------------------
-         874.319745006674          37.849616536784          -2.298560607583
-          37.849616536784          50.136984174258        -121.412905389323
-          -2.298560607583        -121.412905389323         848.134405190642
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.37   1.99  0.43  1.41  1.13  1.41
-    2 F    9     9.68   1.98  0.43  2.45  1.57  3.25
-    3 H    1     0.66   0.46  0.20
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.72   0.48  0.24
-    6 Cl  17    17.85   2.00  1.96  5.91  1.06  2.94  0.98  3.01
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.849962      0.000000     11.269149
-     1   0 1 0     -0.108005      0.000000     12.554816
-     1   0 0 1     -1.514009      0.000000     21.037565
-
-     2   2 0 0    -19.835306      0.000000     12.893467
-     2   1 1 0      0.358296      0.000000    -15.004581
-     2   1 0 1     -0.539941      0.000000      8.504203
-     2   0 2 0    -44.892080      0.000000    408.727169
-     2   0 1 1     -5.233943      0.000000     64.075065
-     2   0 0 2    -21.555376      0.000000     34.775240
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.173067   1.691658  -0.002284   -0.005284  -0.012361  -0.012817
-   2 F       0.330838   5.168310   1.724635    0.012157   0.009145   0.023473
-   3 H       0.783837   2.040607   1.699432   -0.004409   0.018268  -0.003444
-   4 H       0.782567   1.720465  -1.793712    0.000273  -0.009545  -0.006164
-   5 H      -2.167904   1.313965  -0.055519   -0.003457  -0.010627  -0.004047
-   6 Cl      0.584206  -2.893233   0.334080    0.000721   0.005120   0.002998
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.39   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     5
- neb: final energy  -595.64524017901476     
- neb: running bead                     6
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.14207447    1.43510772   -0.01126487     2.000
-     2    0.60179239    5.17628408    2.18724286     1.720
-     3    0.74518341    2.20453146    1.67139553     1.300
-     4    0.78017230    1.70759463   -1.79927884     1.300
-     5   -2.16880080    1.30560511   -0.06036770     1.300
-     6    0.56425457   -2.71651697    0.32132015     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   162 )     162
-    2 (     26,   438 )     438
-    3 (      5,    59 )      59
-    4 (     11,   164 )     164
-    5 (     16,   154 )     154
-    6 (     28,   473 )     473
- number of -cosmo- surface points =      106
- molecular surface =     89.706 angstrom**2
- molecular volume  =     55.161 angstrom**3
- G(cav/disp)       =      1.309 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     324.9s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     324.9s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.912D+04 #integrals = 1.770D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6398250342  2.38D-02  7.12D-03    318.8
-                 2     -595.6398944816  1.89D-03  1.29D-03    318.9
-                 3     -595.6398948934  3.87D-04  2.73D-04    319.0
-                 4     -595.6398949160  7.87D-05  5.57D-05    319.1
-                 5     -595.6398946867  9.63D-06  6.08D-06    319.2
-                 6     -595.6398948492  2.87D-06  1.61D-06    319.2
-                 7     -595.6398947143  7.11D-07  3.18D-07    319.3
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6398947143
- (electrostatic) solvation energy =       595.6398947143 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.639894714327
-      One-electron energy =  -1003.457517117120
-      Two-electron energy =    319.727229153065
- Nuclear repulsion energy =     81.637503045701
-             COSMO energy =      6.452890204027
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0371
-    2  -25.8507
-    3  -11.2369
-    4  -10.4270
-    5   -7.8904
-    6   -7.8885
-    7   -7.8885
-    8   -1.2753
-    9   -1.0242
-   10   -0.9160
-   11   -0.6093
-   12   -0.6075
-   13   -0.4407
-   14   -0.4099
-   15   -0.4082
-   16   -0.3794
-   17   -0.3739
-   18   -0.3379
-   19    0.1358
-   20    0.3005
-   21    0.3478
-   22    0.4257
-   23    0.7356
-   24    0.8185
-   25    0.8218
-   26    0.9022
-   27    0.9584
-   28    0.9749
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.275324D+00
-              MO Center=  3.2D-01,  2.7D+00,  1.1D+00, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.818909  2 F  s                 10     -0.251770  2 F  s          
-    11      0.230366  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.024176D+00
-              MO Center=  2.0D-01, -8.9D-01,  1.2D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.501047  6 Cl s                 34      0.447876  6 Cl s          
-    26     -0.406136  6 Cl s                  6      0.291570  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.159761D-01
-              MO Center= -1.6D-02,  3.0D-01, -1.7D-04, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.561307  1 C  s                 34     -0.316189  6 Cl s          
-    30     -0.272318  6 Cl s                 26      0.232389  6 Cl s          
-     2      0.200489  1 C  s                  1     -0.187590  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.092936D-01
-              MO Center=  7.0D-02,  9.9D-01,  2.5D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.349153  1 C  pz                 9      0.285769  1 C  pz         
-    19      0.239203  3 H  s                  3      0.166229  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.075494D-01
-              MO Center= -2.1D-01,  7.4D-01, -2.0D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.352947  1 C  px                 7      0.267401  1 C  px         
-    23     -0.234999  5 H  s                 21      0.219821  4 H  s          
-     5     -0.179709  1 C  pz                24     -0.174562  5 H  s          
-    22      0.163467  4 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.407468D-01
-              MO Center=  2.3D-01, -5.4D-01,  2.5D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.464841  6 Cl py                36      0.421191  6 Cl py         
-    28     -0.221057  6 Cl py                 8     -0.200904  1 C  py         
-    17      0.154801  2 F  py                 4     -0.150796  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.099071D-01
-              MO Center=  3.0D-01, -1.3D+00,  2.0D-01, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.500681  6 Cl pz                37      0.485125  6 Cl pz         
-    31      0.267607  6 Cl px                35      0.259265  6 Cl px         
-    29     -0.235262  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.081963D-01
-              MO Center=  2.9D-01, -1.4D+00,  1.7D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.503543  6 Cl px                35      0.488461  6 Cl px         
-    33     -0.270433  6 Cl pz                37     -0.262379  6 Cl pz         
-    27     -0.236480  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.794163D-01
-              MO Center=  3.2D-01,  2.7D+00,  1.1D+00, r^2= 5.2D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.548843  2 F  px                12      0.440588  2 F  px         
-    18     -0.316529  2 F  pz                14     -0.254187  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.738618D-01
-              MO Center=  3.1D-01,  2.6D+00,  1.1D+00, r^2= 1.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.485982  2 F  pz                14      0.388431  2 F  pz         
-    16      0.311389  2 F  px                12      0.250208  2 F  px         
-    17     -0.218300  2 F  py                20      0.215077  3 H  s          
-    13     -0.183867  2 F  py                 6     -0.160097  1 C  s          
-
- Vector   18  Occ=2.000000D+00  E=-3.379405D-01
-              MO Center=  2.9D-01,  1.9D+00,  9.2D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.516948  2 F  py                13      0.413886  2 F  py         
-    36     -0.257711  6 Cl py                 6      0.234336  1 C  s          
-    32     -0.217795  6 Cl py                18      0.215207  2 F  pz         
-     9      0.180380  1 C  pz                14      0.170009  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.357887D-01
-              MO Center=  5.6D-03,  3.7D-01,  5.0D-02, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.782526  1 C  py                36      0.480374  6 Cl py         
-     4      0.416643  1 C  py                 6     -0.337198  1 C  s          
-    32      0.257080  6 Cl py                34      0.201905  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.004597D-01
-              MO Center= -3.5D-01,  8.0D-01, -4.3D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.064601  1 C  s                 24     -1.332240  5 H  s          
-    22     -1.310158  4 H  s                  9     -0.493322  1 C  pz         
-    20     -0.374902  3 H  s                  7     -0.321213  1 C  px         
-     1     -0.151528  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.478186D-01
-              MO Center= -3.5D-01,  7.9D-01, -4.9D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.539861  4 H  s                 24     -1.514670  5 H  s          
-     7     -1.236254  1 C  px                 9      0.739987  1 C  pz         
-     3     -0.254735  1 C  px                 8     -0.170327  1 C  py         
-     5      0.152574  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 4.257304D-01
-              MO Center=  4.0D-01,  1.1D+00,  8.7D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.198165  3 H  s                  9     -1.204536  1 C  pz         
-     6     -0.846217  1 C  s                  7     -0.657217  1 C  px         
-    24     -0.460901  5 H  s                 22     -0.452819  4 H  s          
-     8     -0.412802  1 C  py                15     -0.307933  2 F  s          
-    17      0.279727  2 F  py                 5     -0.205039  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.356009D-01
-              MO Center=  3.5D-01, -1.8D+00,  1.9D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.717412  6 Cl s                 34     -1.634093  6 Cl s          
-    32     -0.440223  6 Cl py                26     -0.398570  6 Cl s          
-    36      0.347000  6 Cl py                 6     -0.161287  1 C  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.184956D-01
-              MO Center=  2.3D-01, -1.0D+00,  1.5D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.027321  6 Cl pz                37     -0.919956  6 Cl pz         
-     9     -0.456657  1 C  pz                31      0.407540  6 Cl px         
-    35     -0.362981  6 Cl px                29     -0.299265  6 Cl pz         
-    19      0.266583  3 H  s                  5      0.257832  1 C  pz         
-     7     -0.174629  1 C  px                32      0.170585  6 Cl py         
-
- Vector   25  Occ=0.000000D+00  E= 8.218204D-01
-              MO Center=  2.5D-01, -1.0D+00,  1.5D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.020875  6 Cl px                35     -0.916817  6 Cl px         
-     7     -0.464526  1 C  px                33     -0.427590  6 Cl pz         
-    37      0.384663  6 Cl pz                27     -0.297145  6 Cl px         
-    23     -0.249223  5 H  s                  3      0.245472  1 C  px         
-    21      0.222148  4 H  s                  9      0.200217  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 9.021616D-01
-              MO Center=  1.4D-01, -6.9D-01,  6.1D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.332382  6 Cl py                32     -1.049000  6 Cl py         
-    34      0.912381  6 Cl s                  8      0.736476  1 C  py         
-    30     -0.704441  6 Cl s                 28      0.290709  6 Cl py         
-    21     -0.286380  4 H  s                 23     -0.277533  5 H  s          
-     9     -0.261838  1 C  pz                 4     -0.245198  1 C  py         
-
- Vector   27  Occ=0.000000D+00  E= 9.584362D-01
-              MO Center=  9.4D-02,  3.4D-01,  1.7D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.267584  1 C  px                 3     -0.648395  1 C  px         
-     9     -0.645301  1 C  pz                35     -0.597958  6 Cl px         
-    31      0.476777  6 Cl px                23      0.457073  5 H  s          
-    21     -0.419786  4 H  s                  5      0.327670  1 C  pz         
-    37      0.309754  6 Cl pz                33     -0.248063  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.749102D-01
-              MO Center= -8.9D-02,  2.0D-01, -1.1D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.291416  1 C  pz                 5     -0.690719  1 C  pz         
-     7      0.635836  1 C  px                37     -0.613165  6 Cl pz         
-    33      0.485396  6 Cl pz                19     -0.425484  3 H  s          
-     3     -0.367051  1 C  px                35     -0.330009  6 Cl px         
-    21      0.275646  4 H  s                 31      0.263320  6 Cl px         
-
-
- center of mass
- --------------
- x =   0.41760762 y =   0.37436182 z =   0.76047046
-
- moments of inertia (a.u.)
- ------------------
-         852.377464094422           7.507509001748          -9.428736512758
-           7.507509001748          72.822247765891        -165.275106423642
-          -9.428736512758        -165.275106423642         803.831073617401
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.48   1.99  0.41  1.43  1.19  1.47
-    2 F    9     9.79   1.98  0.42  2.47  1.58  3.34
-    3 H    1     0.64   0.42  0.21
-    4 H    1     0.73   0.48  0.25
-    5 H    1     0.73   0.48  0.25
-    6 Cl  17    17.64   2.00  1.96  5.91  1.08  2.95  0.94  2.81
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.966686      0.000000     13.512567
-     1   0 1 0     -1.485487      0.000000     14.234146
-     1   0 0 1     -2.004386      0.000000     24.891788
-
-     2   2 0 0    -19.889996      0.000000     14.660676
-     2   1 1 0     -1.446631      0.000000      0.897762
-     2   1 0 1     -1.233242      0.000000     14.910880
-     2   0 2 0    -45.466938      0.000000    388.433795
-     2   0 1 1     -8.482835      0.000000     87.493687
-     2   0 0 2    -23.340706      0.000000     50.846848
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.142074   1.435108  -0.011265   -0.006809   0.017574  -0.009135
-   2 F       0.601792   5.176284   2.187243    0.000802   0.000458   0.001752
-   3 H       0.745183   2.204531   1.671396    0.004879  -0.002318   0.006946
-   4 H       0.780172   1.707595  -1.799279    0.001812  -0.001489  -0.002662
-   5 H      -2.168801   1.305605  -0.060368   -0.003299  -0.003311  -0.000115
-   6 Cl      0.564255  -2.716517   0.321320    0.002615  -0.010914   0.003214
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.39   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     6
- neb: final energy  -595.63989471432672     
- neb: running bead                     7
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.13131033    1.30695714   -0.01044410     2.000
-     2    0.95697824    5.05801872    2.73375805     1.720
-     3    0.71851075    2.29314437    1.64256502     1.300
-     4    0.76103138    1.68759468   -1.79922798     1.300
-     5   -2.16755206    1.30084994   -0.06404628     1.300
-     6    0.54538679   -2.56090098    0.33537290     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   166 )     166
-    2 (     28,   453 )     453
-    3 (      4,    30 )      30
-    4 (     11,   169 )     169
-    5 (     16,   162 )     162
-    6 (     28,   466 )     466
- number of -cosmo- surface points =      107
- molecular surface =     89.783 angstrom**2
- molecular volume  =     55.245 angstrom**3
- G(cav/disp)       =      1.309 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     326.0s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     326.0s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.891D+04 #integrals = 1.794D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6466562084  1.91D-02  5.76D-03    319.9
-                 2     -595.6466941467  1.31D-03  1.05D-03    320.0
-                 3     -595.6466941916  2.78D-04  2.26D-04    320.1
-                 4     -595.6466934983  5.85D-05  4.77D-05    320.2
-                 5     -595.6466931793  8.21D-06  6.04D-06    320.2
-                 6     -595.6466933417  1.94D-06  1.15D-06    320.3
-                 7     -595.6466932685  5.57D-07  3.01D-07    320.4
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6466932685
- (electrostatic) solvation energy =       595.6466932685 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.646693268513
-      One-electron energy =  -1005.419321560785
-      Two-electron energy =    320.630897225891
- Nuclear repulsion energy =     82.678009037749
-             COSMO energy =      6.463722028633
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0589
-    2  -25.8348
-    3  -11.2180
-    4  -10.4500
-    5   -7.9136
-    6   -7.9110
-    7   -7.9109
-    8   -1.2621
-    9   -1.0519
-   10   -0.9053
-   11   -0.5970
-   12   -0.5904
-   13   -0.4618
-   14   -0.4246
-   15   -0.4220
-   16   -0.3674
-   17   -0.3653
-   18   -0.3336
-   19    0.1521
-   20    0.3067
-   21    0.3489
-   22    0.4666
-   23    0.7331
-   24    0.8128
-   25    0.8157
-   26    0.8804
-   27    0.9625
-   28    0.9846
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.262092D+00
-              MO Center=  5.0D-01,  2.7D+00,  1.4D+00, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.819433  2 F  s                 10     -0.251995  2 F  s          
-    11      0.230057  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.051940D+00
-              MO Center=  2.0D-01, -8.8D-01,  1.2D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.513117  6 Cl s                 34      0.439138  6 Cl s          
-    26     -0.412248  6 Cl s                  6      0.286396  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.053091D-01
-              MO Center= -3.0D-02,  3.2D-01, -1.4D-02, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.586958  1 C  s                 34     -0.311815  6 Cl s          
-    30     -0.264182  6 Cl s                 26      0.222846  6 Cl s          
-     2      0.191597  1 C  s                  1     -0.188881  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-5.969558D-01
-              MO Center= -1.8D-01,  6.5D-01, -2.1D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.327275  1 C  px                 7      0.255981  1 C  px         
-    21      0.224448  4 H  s                 23     -0.219405  5 H  s          
-     5     -0.202673  1 C  pz                22      0.172589  4 H  s          
-    24     -0.169696  5 H  s                  9     -0.159542  1 C  pz         
-
- Vector   12  Occ=2.000000D+00  E=-5.903756D-01
-              MO Center=  7.0D-02,  9.1D-01,  3.0D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.317731  1 C  pz                 9      0.279144  1 C  pz         
-    19      0.229849  3 H  s                  3      0.185280  1 C  px         
-     7      0.161863  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.618424D-01
-              MO Center=  2.1D-01, -7.0D-01,  1.8D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.482197  6 Cl py                36      0.409190  6 Cl py         
-    28     -0.228457  6 Cl py                 8     -0.210289  1 C  py         
-     4     -0.184379  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.245793D-01
-              MO Center=  2.9D-01, -1.1D+00,  2.3D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.502397  6 Cl pz                37      0.471349  6 Cl pz         
-    31      0.273349  6 Cl px                35      0.256329  6 Cl px         
-    29     -0.234353  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.220319D-01
-              MO Center=  2.7D-01, -1.3D+00,  1.6D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.506343  6 Cl px                35      0.476177  6 Cl px         
-    33     -0.277776  6 Cl pz                37     -0.261243  6 Cl pz         
-    27     -0.236038  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.674296D-01
-              MO Center=  5.0D-01,  2.7D+00,  1.4D+00, r^2= 4.5D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.571522  2 F  px                12      0.456123  2 F  px         
-    18     -0.285704  2 F  pz                14     -0.228562  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.653418D-01
-              MO Center=  5.0D-01,  2.6D+00,  1.4D+00, r^2= 6.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.506187  2 F  pz                14      0.400413  2 F  pz         
-    16      0.280591  2 F  px                17     -0.262065  2 F  py         
-    12      0.222818  2 F  px                13     -0.217095  2 F  py         
-
- Vector   18  Occ=2.000000D+00  E=-3.335868D-01
-              MO Center=  4.3D-01,  2.1D+00,  1.2D+00, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.505164  2 F  py                13      0.409426  2 F  py         
-     6      0.303867  1 C  s                 18      0.245794  2 F  pz         
-     9      0.234064  1 C  pz                20     -0.218370  3 H  s          
-    14      0.198317  2 F  pz                36     -0.163739  6 Cl py         
-     5      0.154002  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.521025D-01
-              MO Center=  3.6D-02,  9.8D-02,  4.8D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.841063  1 C  py                36      0.630918  6 Cl py         
-     6     -0.551438  1 C  s                  4      0.379775  1 C  py         
-    34      0.327672  6 Cl s                 32      0.288577  6 Cl py         
-    30      0.155318  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.067110D-01
-              MO Center= -3.7D-01,  7.8D-01, -4.5D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.001468  1 C  s                 24     -1.364566  5 H  s          
-    22     -1.334892  4 H  s                  9     -0.580387  1 C  pz         
-     7     -0.391398  1 C  px                20     -0.257145  3 H  s          
-     8      0.224287  1 C  py                30      0.155799  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.489241D-01
-              MO Center= -3.4D-01,  7.8D-01, -4.8D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.533089  4 H  s                 24     -1.499882  5 H  s          
-     7     -1.236927  1 C  px                 9      0.745549  1 C  pz         
-     3     -0.248549  1 C  px                 8     -0.168021  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.666223D-01
-              MO Center=  3.9D-01,  1.1D+00,  8.6D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.189289  3 H  s                  9     -1.127542  1 C  pz         
-     6     -0.943865  1 C  s                  7     -0.598392  1 C  px         
-     8     -0.535682  1 C  py                15     -0.384182  2 F  s          
-    17      0.339126  2 F  py                24     -0.340101  5 H  s          
-    22     -0.336224  4 H  s                  5     -0.199847  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.331187D-01
-              MO Center=  3.5D-01, -1.7D+00,  2.1D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.702999  6 Cl s                 34     -1.669086  6 Cl s          
-    32     -0.487791  6 Cl py                26     -0.387624  6 Cl s          
-    36      0.339737  6 Cl py                 8     -0.190672  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.127544D-01
-              MO Center=  2.6D-01, -1.1D+00,  1.9D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.035890  6 Cl pz                37     -0.942948  6 Cl pz         
-    31      0.455056  6 Cl px                35     -0.410235  6 Cl px         
-    29     -0.300117  6 Cl pz                 9     -0.285608  1 C  pz         
-    19      0.240770  3 H  s                 36     -0.232310  6 Cl py         
-    32      0.214841  6 Cl py                 5      0.208179  1 C  pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.157270D-01
-              MO Center=  2.5D-01, -1.1D+00,  1.6D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.032417  6 Cl px                35     -0.940401  6 Cl px         
-    33     -0.482537  6 Cl pz                37      0.440183  6 Cl pz         
-     7     -0.328104  1 C  px                27     -0.298980  6 Cl px         
-    23     -0.217692  5 H  s                 21      0.202613  4 H  s          
-     3      0.197125  1 C  px                 9      0.163158  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.804378D-01
-              MO Center=  1.5D-01, -7.0D-01,  8.2D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.447761  6 Cl py                34      1.170096  6 Cl s          
-    32     -1.015399  6 Cl py                 8      0.920036  1 C  py         
-    30     -0.821912  6 Cl s                  4     -0.308762  1 C  py         
-    35     -0.282944  6 Cl px                28      0.280303  6 Cl py         
-     6     -0.256676  1 C  s                 21     -0.222974  4 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.625251D-01
-              MO Center=  7.2D-02,  3.8D-01,  1.6D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.264460  1 C  px                 9     -0.713648  1 C  pz         
-     3     -0.650895  1 C  px                35     -0.562895  6 Cl px         
-    23      0.469372  5 H  s                 21     -0.452608  4 H  s          
-    31      0.395793  6 Cl px                 5      0.365846  1 C  pz         
-    37      0.322843  6 Cl pz                33     -0.228345  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.846463D-01
-              MO Center= -1.1D-01,  2.8D-01, -1.4D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.279324  1 C  pz                 5     -0.708266  1 C  pz         
-     7      0.699753  1 C  px                37     -0.571299  6 Cl pz         
-     3     -0.410171  1 C  px                19     -0.403881  3 H  s          
-    33      0.397148  6 Cl pz                35     -0.327260  6 Cl px         
-    21      0.310206  4 H  s                 23      0.291101  5 H  s          
-
-
- center of mass
- --------------
- x =   0.50707521 y =   0.39931315 z =   0.91775913
-
- moments of inertia (a.u.)
- ------------------
-         828.546038542495         -27.204181339921         -23.958092081812
-         -27.204181339921         109.900824589545        -207.870192075109
-         -23.958092081812        -207.870192075109         750.859092294889
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.62   1.99  0.39  1.47  1.23  1.55
-    2 F    9     9.81   1.98  0.42  2.47  1.57  3.36
-    3 H    1     0.63   0.40  0.23
-    4 H    1     0.74   0.47  0.26
-    5 H    1     0.74   0.47  0.26
-    6 Cl  17    17.47   2.00  1.96  5.91  1.09  2.96  0.92  2.64
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.169538      0.000000     16.408508
-     1   0 1 0     -2.133379      0.000000     15.110184
-     1   0 0 1     -2.466702      0.000000     30.021788
-
-     2   2 0 0    -20.329997      0.000000     19.196024
-     2   1 1 0     -3.248193      0.000000     18.902738
-     2   1 0 1     -2.367622      0.000000     26.612742
-     2   0 2 0    -43.752265      0.000000    361.789135
-     2   0 1 1    -10.979379      0.000000    110.411086
-     2   0 0 2    -25.767284      0.000000     75.112970
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.131310   1.306957  -0.010444   -0.005570   0.012261  -0.007971
-   2 F       0.956978   5.058019   2.733758   -0.001246   0.003863  -0.001951
-   3 H       0.718511   2.293144   1.642565    0.006091  -0.005400   0.008389
-   4 H       0.761031   1.687595  -1.799228    0.002572   0.001612  -0.001300
-   5 H      -2.167552   1.300850  -0.064046   -0.003442  -0.000140   0.001648
-   6 Cl      0.545387  -2.560901   0.335373    0.001595  -0.012196   0.001185
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.39   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     7
- neb: final energy  -595.64669326851265     
- neb: running bead                     8
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.12581720    1.26901056   -0.00607179     2.000
-     2    1.36009463    4.83792576    3.33538374     1.720
-     3    0.70458271    2.31321671    1.62602553     1.300
-     4    0.74701437    1.68283029   -1.79782264     1.300
-     5   -2.16008804    1.29923574   -0.07630237     1.300
-     6    0.56181165   -2.43948221    0.38314483     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   181 )     181
-    2 (     29,   474 )     474
-    3 (      3,     8 )       8
-    4 (     11,   169 )     169
-    5 (     16,   162 )     162
-    6 (     28,   463 )     463
- number of -cosmo- surface points =      108
- molecular surface =     91.203 angstrom**2
- molecular volume  =     56.244 angstrom**3
- G(cav/disp)       =      1.316 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     327.1s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     327.1s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.863D+04 #integrals = 1.794D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6514699121  1.07D-02  4.09D-03    321.0
-                 2     -595.6514824036  6.21D-04  5.23D-04    321.1
-                 3     -595.6514820592  1.27D-04  1.08D-04    321.2
-                 4     -595.6514819230  2.27D-05  1.87D-05    321.2
-                 5     -595.6514819883  1.76D-06  1.29D-06    321.3
-                 6     -595.6514819293  4.41D-07  2.07D-07    321.4
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6514819293
- (electrostatic) solvation energy =       595.6514819293 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.651481929308
-      One-electron energy =  -1006.137957098676
-      Two-electron energy =    320.935483175949
- Nuclear repulsion energy =     83.080139095988
-             COSMO energy =      6.470852897431
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0695
-    2  -25.8256
-    3  -11.2130
-    4  -10.4616
-    5   -7.9253
-    6   -7.9223
-    7   -7.9222
-    8   -1.2516
-    9   -1.0703
-   10   -0.9032
-   11   -0.5957
-   12   -0.5879
-   13   -0.4761
-   14   -0.4307
-   15   -0.4284
-   16   -0.3592
-   17   -0.3586
-   18   -0.3323
-   19    0.1632
-   20    0.3094
-   21    0.3475
-   22    0.4819
-   23    0.7320
-   24    0.8104
-   25    0.8126
-   26    0.8697
-   27    0.9602
-   28    0.9854
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.251560D+00
-              MO Center=  7.2D-01,  2.5D+00,  1.8D+00, r^2= 3.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.821141  2 F  s                 10     -0.252396  2 F  s          
-    11      0.230273  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.070322D+00
-              MO Center=  2.0D-01, -8.1D-01,  1.4D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.512891  6 Cl s                 34      0.424849  6 Cl s          
-    26     -0.409840  6 Cl s                  6      0.298015  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.032309D-01
-              MO Center= -2.4D-02,  3.0D-01, -6.3D-03, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.594300  1 C  s                 34     -0.321392  6 Cl s          
-    30     -0.272499  6 Cl s                 26      0.227608  6 Cl s          
-     1     -0.187462  1 C  s                  2      0.185341  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-5.956993D-01
-              MO Center= -1.7D-01,  6.0D-01, -1.9D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.326162  1 C  px                 7      0.261489  1 C  px         
-    21      0.217308  4 H  s                 23     -0.217301  5 H  s          
-     5     -0.192417  1 C  pz                22      0.167061  4 H  s          
-    24     -0.167610  5 H  s                  9     -0.154593  1 C  pz         
-
- Vector   12  Occ=2.000000D+00  E=-5.879210D-01
-              MO Center=  8.5D-02,  8.1D-01,  2.8D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.319132  1 C  pz                 9      0.286936  1 C  pz         
-    19      0.227063  3 H  s                  3      0.175479  1 C  px         
-     7      0.157000  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.760754D-01
-              MO Center=  2.0D-01, -7.1D-01,  1.7D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.485367  6 Cl py                36      0.389696  6 Cl py         
-    28     -0.229192  6 Cl py                 8     -0.224127  1 C  py         
-     4     -0.209070  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.307496D-01
-              MO Center=  3.0D-01, -1.0D+00,  2.7D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.501119  6 Cl pz                37      0.463153  6 Cl pz         
-    31      0.272509  6 Cl px                35      0.251667  6 Cl px         
-    29     -0.232811  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.283501D-01
-              MO Center=  2.6D-01, -1.2D+00,  1.7D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.505031  6 Cl px                35      0.468207  6 Cl px         
-    33     -0.280924  6 Cl pz                37     -0.260458  6 Cl pz         
-    27     -0.234507  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.592087D-01
-              MO Center=  7.2D-01,  2.6D+00,  1.8D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.583088  2 F  px                12      0.464349  2 F  px         
-    18     -0.269469  2 F  pz                14     -0.215111  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.586368D-01
-              MO Center=  7.2D-01,  2.5D+00,  1.8D+00, r^2= 4.7D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.460928  2 F  pz                17     -0.380284  2 F  py         
-    14      0.364422  2 F  pz                13     -0.306588  2 F  py         
-    16      0.234347  2 F  px                12      0.185493  2 F  px         
-
- Vector   18  Occ=2.000000D+00  E=-3.323065D-01
-              MO Center=  6.2D-01,  2.2D+00,  1.5D+00, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.452199  2 F  py                13      0.369863  2 F  py         
-    18      0.322861  2 F  pz                 6      0.321039  1 C  s          
-    20     -0.277604  3 H  s                 14      0.264406  2 F  pz         
-     9      0.237443  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.632360D-01
-              MO Center=  5.6D-02, -6.6D-03,  6.1D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.872737  1 C  py                36      0.722044  6 Cl py         
-     6     -0.701855  1 C  s                 34      0.418345  6 Cl s          
-     4      0.355855  1 C  py                32      0.299516  6 Cl py         
-    30      0.153380  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.094462D-01
-              MO Center= -3.7D-01,  7.7D-01, -4.7D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.964188  1 C  s                 24     -1.375093  5 H  s          
-    22     -1.351750  4 H  s                  9     -0.630075  1 C  pz         
-     7     -0.420564  1 C  px                 8      0.258506  1 C  py         
-    20     -0.193579  3 H  s                 30      0.169896  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.474540D-01
-              MO Center= -3.4D-01,  7.7D-01, -4.8D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.522703  4 H  s                 24     -1.499504  5 H  s          
-     7     -1.238339  1 C  px                 9      0.742291  1 C  pz         
-     3     -0.245667  1 C  px                 8     -0.168107  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.819101D-01
-              MO Center=  3.6D-01,  1.1D+00,  8.2D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.136275  3 H  s                  9     -1.094930  1 C  pz         
-     6     -0.955031  1 C  s                  7     -0.576419  1 C  px         
-     8     -0.557929  1 C  py                15     -0.361813  2 F  s          
-    17      0.298818  2 F  py                24     -0.299744  5 H  s          
-    22     -0.296375  4 H  s                  5     -0.203714  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.319748D-01
-              MO Center=  3.6D-01, -1.6D+00,  2.4D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.697480  6 Cl s                 34     -1.699412  6 Cl s          
-    32     -0.504127  6 Cl py                26     -0.381818  6 Cl s          
-    36      0.320068  6 Cl py                 8     -0.241192  1 C  py         
-    28      0.152384  6 Cl py         
-
- Vector   24  Occ=0.000000D+00  E= 8.104358D-01
-              MO Center=  2.8D-01, -1.1D+00,  2.2D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.046553  6 Cl pz                37     -0.961760  6 Cl pz         
-    31      0.447499  6 Cl px                35     -0.405815  6 Cl px         
-    29     -0.302239  6 Cl pz                36     -0.283698  6 Cl py         
-    32      0.257310  6 Cl py                19      0.226798  3 H  s          
-     9     -0.223869  1 C  pz                 5      0.179750  1 C  pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.125949D-01
-              MO Center=  2.7D-01, -1.1D+00,  1.8D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.045915  6 Cl px                35     -0.961390  6 Cl px         
-    33     -0.483994  6 Cl pz                37      0.445860  6 Cl pz         
-    27     -0.301995  6 Cl px                 7     -0.270089  1 C  px         
-    23     -0.204754  5 H  s                 21      0.189553  4 H  s          
-     3      0.175289  1 C  px                32      0.159705  6 Cl py         
-
- Vector   26  Occ=0.000000D+00  E= 8.696512D-01
-              MO Center=  1.7D-01, -7.3D-01,  1.1D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.505279  6 Cl py                34      1.294896  6 Cl s          
-    32     -1.002901  6 Cl py                 8      0.985044  1 C  py         
-    30     -0.866324  6 Cl s                 35     -0.333886  6 Cl px         
-     6     -0.323516  1 C  s                  4     -0.310956  1 C  py         
-    28      0.277440  6 Cl py                31      0.239934  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.602300D-01
-              MO Center=  6.4D-02,  4.1D-01,  1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.264745  1 C  px                 9     -0.724708  1 C  pz         
-     3     -0.655416  1 C  px                35     -0.552683  6 Cl px         
-    23      0.477246  5 H  s                 21     -0.463573  4 H  s          
-     5      0.373899  1 C  pz                31      0.359068  6 Cl px         
-    37      0.321349  6 Cl pz                33     -0.210161  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.854266D-01
-              MO Center= -1.1D-01,  3.4D-01, -1.5D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.302460  1 C  pz                 7      0.726997  1 C  px         
-     5     -0.719056  1 C  pz                37     -0.547807  6 Cl pz         
-     3     -0.419491  1 C  px                19     -0.399434  3 H  s          
-    33      0.348048  6 Cl pz                21      0.325555  4 H  s          
-    23      0.312086  5 H  s                 35     -0.308984  6 Cl px         
-
-
- center of mass
- --------------
- x =   0.62706527 y =   0.39384724 z =   1.10800671
-
- moments of inertia (a.u.)
- ------------------
-         809.057486315354         -58.210991906716         -45.754444863188
-         -58.210991906716         162.725394670406        -244.322873594361
-         -45.754444863188        -244.322873594361         696.349887855278
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.69   1.99  0.37  1.49  1.24  1.59
-    2 F    9     9.81   1.98  0.42  2.47  1.57  3.36
-    3 H    1     0.65   0.40  0.24
-    4 H    1     0.74   0.47  0.26
-    5 H    1     0.74   0.47  0.27
-    6 Cl  17    17.37   2.00  1.96  5.91  1.10  2.97  0.90  2.54
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.493356      0.000000     20.328255
-     1   0 1 0     -2.364033      0.000000     14.979480
-     1   0 0 1     -3.032329      0.000000     36.247385
-
-     2   2 0 0    -21.096999      0.000000     27.829894
-     2   1 1 0     -4.910318      0.000000     35.043837
-     2   1 0 1     -4.050419      0.000000     44.459350
-     2   0 2 0    -41.611687      0.000000    331.351210
-     2   0 1 1    -13.189422      0.000000    129.928129
-     2   0 0 2    -28.974314      0.000000    108.500830
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.125817   1.269011  -0.006072   -0.002966   0.002795  -0.004919
-   2 F       1.360095   4.837926   3.335384   -0.000370   0.006765   0.000449
-   3 H       0.704583   2.313217   1.626026    0.003754  -0.004085   0.005028
-   4 H       0.747014   1.682830  -1.797823    0.001902   0.001659  -0.000991
-   5 H      -2.160088   1.299236  -0.076302   -0.002123   0.000184   0.001366
-   6 Cl      0.561812  -2.439482   0.383145   -0.000198  -0.007319  -0.000932
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     8
- neb: final energy  -595.65148192930803     
- neb: running bead                     9
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.12789335    1.27683393   -0.00734569     2.000
-     2    1.77425932    4.57433944    3.96933923     1.720
-     3    0.68986257    2.31086598    1.60461830     1.300
-     4    0.73241959    1.67949144   -1.80431885     1.300
-     5   -2.15897178    1.30385264   -0.09192546     1.300
-     6    0.61821757   -2.33572598    0.47403382     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   190 )     190
-    2 (     29,   494 )     494
-    3 (      0,     0 )       0
-    4 (     11,   169 )     169
-    5 (     16,   161 )     161
-    6 (     28,   459 )     459
- number of -cosmo- surface points =      104
- molecular surface =     92.443 angstrom**2
- molecular volume  =     57.027 angstrom**3
- G(cav/disp)       =      1.322 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     328.1s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     328.1s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 104
-rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 104
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.818D+04 #integrals = 1.771D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6524303436  3.52D-03  1.44D-03    322.0
-                 2     -595.6524311260  1.27D-04  1.05D-04    322.1
-                 3     -595.6524315351  2.35D-05  1.83D-05    322.2
-                 4     -595.6524310865  4.40D-06  3.42D-06    322.2
-                 5     -595.6524312337  1.71D-06  6.79D-07    322.3
-                 6     -595.6524311771  2.69D-07  1.11D-07    322.3
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6524311771
- (electrostatic) solvation energy =       595.6524311771 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.652431177059
-      One-electron energy =  -1005.312045100992
-      Two-electron energy =    320.487142156840
- Nuclear repulsion energy =     82.710908540943
-             COSMO energy =      6.461563226150
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0758
-    2  -25.8135
-    3  -11.2183
-    4  -10.4685
-    5   -7.9323
-    6   -7.9290
-    7   -7.9290
-    8   -1.2384
-    9   -1.0827
-   10   -0.9077
-   11   -0.6004
-   12   -0.5953
-   13   -0.4851
-   14   -0.4337
-   15   -0.4325
-   16   -0.3486
-   17   -0.3485
-   18   -0.3295
-   19    0.1660
-   20    0.3092
-   21    0.3442
-   22    0.4627
-   23    0.7303
-   24    0.8090
-   25    0.8097
-   26    0.8643
-   27    0.9546
-   28    0.9782
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.238402D+00
-              MO Center=  9.4D-01,  2.4D+00,  2.1D+00, r^2= 3.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.826084  2 F  s                 10     -0.253046  2 F  s          
-    11      0.230063  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.082665D+00
-              MO Center=  2.2D-01, -7.3D-01,  1.7D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.509082  6 Cl s                 34      0.411804  6 Cl s          
-    26     -0.405307  6 Cl s                  6      0.311963  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.077319D-01
-              MO Center= -7.8D-03,  2.8D-01,  1.3D-02, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.591609  1 C  s                 34     -0.332125  6 Cl s          
-    30     -0.284055  6 Cl s                 26      0.235714  6 Cl s          
-     1     -0.185660  1 C  s                  2      0.182843  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.004252D-01
-              MO Center= -1.6D-01,  5.9D-01, -1.9D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.321214  1 C  px                 7      0.260651  1 C  px         
-    21      0.217952  4 H  s                 23     -0.211949  5 H  s          
-     5     -0.201118  1 C  pz                 9     -0.164377  1 C  pz         
-    22      0.163020  4 H  s                 24     -0.159198  5 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-5.953201D-01
-              MO Center=  5.9D-02,  7.4D-01,  2.4D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.318364  1 C  pz                 9      0.283740  1 C  pz         
-    19      0.230494  3 H  s                  3      0.186631  1 C  px         
-     7      0.165308  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.851027D-01
-              MO Center=  2.2D-01, -6.8D-01,  1.9D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.481045  6 Cl py                36      0.371811  6 Cl py         
-     8     -0.236733  1 C  py                 4     -0.225575  1 C  py         
-    28     -0.226679  6 Cl py         
-
- Vector   14  Occ=2.000000D+00  E=-4.337172D-01
-              MO Center=  3.3D-01, -1.0D+00,  2.9D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.498816  6 Cl pz                37      0.457595  6 Cl pz         
-    31      0.273009  6 Cl px                35      0.250391  6 Cl px         
-    29     -0.231154  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.325024D-01
-              MO Center=  2.9D-01, -1.1D+00,  2.1D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.501839  6 Cl px                35      0.461318  6 Cl px         
-    33     -0.287487  6 Cl pz                37     -0.264273  6 Cl pz         
-    27     -0.232504  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.485501D-01
-              MO Center=  9.4D-01,  2.4D+00,  2.1D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.596011  2 F  px                12      0.473523  2 F  px         
-    18     -0.242749  2 F  pz                14     -0.193121  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.484622D-01
-              MO Center=  9.4D-01,  2.4D+00,  2.1D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.486012  2 F  py                18     -0.399412  2 F  pz         
-    13      0.386965  2 F  py                14     -0.316547  2 F  pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.295327D-01
-              MO Center=  8.5D-01,  2.2D+00,  1.9D+00, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.404673  2 F  pz                17      0.382047  2 F  py         
-    14      0.330461  2 F  pz                20     -0.317464  3 H  s          
-    13      0.311451  2 F  py                 6      0.308624  1 C  s          
-     9      0.212995  1 C  pz                16      0.184289  2 F  px         
-    12      0.150578  2 F  px         
-
- Vector   19  Occ=0.000000D+00  E= 1.660161D-01
-              MO Center=  7.5D-02, -3.6D-02,  8.3D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.879809  1 C  py                 6     -0.790858  1 C  s          
-    36      0.764094  6 Cl py                34      0.468451  6 Cl s          
-     4      0.343095  1 C  py                32      0.303669  6 Cl py         
-     7     -0.160694  1 C  px                35     -0.156903  6 Cl px         
-
- Vector   20  Occ=0.000000D+00  E= 3.091693D-01
-              MO Center= -3.7D-01,  7.8D-01, -4.7D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.958538  1 C  s                 24     -1.376892  5 H  s          
-    22     -1.356847  4 H  s                  9     -0.641958  1 C  pz         
-     7     -0.426240  1 C  px                 8      0.264558  1 C  py         
-    20     -0.185873  3 H  s                 30      0.176939  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.441667D-01
-              MO Center= -3.5D-01,  7.7D-01, -4.8D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.520091  4 H  s                 24     -1.500544  5 H  s          
-     7     -1.238761  1 C  px                 9      0.740614  1 C  pz         
-     3     -0.244352  1 C  px                 8     -0.163715  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.627135D-01
-              MO Center=  3.5D-01,  1.2D+00,  8.1D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.056830  3 H  s                  9     -1.084755  1 C  pz         
-     6     -0.916100  1 C  s                  7     -0.570915  1 C  px         
-     8     -0.533710  1 C  py                22     -0.315206  4 H  s          
-    24     -0.314460  5 H  s                 15     -0.270732  2 F  s          
-     5     -0.211014  1 C  pz                17      0.207055  2 F  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.303378D-01
-              MO Center=  4.0D-01, -1.6D+00,  3.0D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34     -1.717033  6 Cl s                 30      1.696808  6 Cl s          
-    32     -0.504343  6 Cl py                26     -0.379550  6 Cl s          
-    36      0.304864  6 Cl py                 8     -0.260555  1 C  py         
-    28      0.152647  6 Cl py         
-
- Vector   24  Occ=0.000000D+00  E= 8.089925D-01
-              MO Center=  3.0D-01, -1.0D+00,  2.6D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.008527  6 Cl pz                37     -0.930351  6 Cl pz         
-    31      0.516436  6 Cl px                35     -0.471203  6 Cl px         
-    36     -0.321482  6 Cl py                32      0.303825  6 Cl py         
-    29     -0.290772  6 Cl pz                19      0.219051  3 H  s          
-     9     -0.208093  1 C  pz                 5      0.157710  1 C  pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.096617D-01
-              MO Center=  2.9D-01, -1.0D+00,  2.3D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.012391  6 Cl px                35     -0.934379  6 Cl px         
-    33     -0.560351  6 Cl pz                37      0.517780  6 Cl pz         
-    27     -0.291930  6 Cl px                 7     -0.249129  1 C  px         
-    23     -0.197741  5 H  s                 21      0.193441  4 H  s          
-     3      0.165217  1 C  px                29      0.161578  6 Cl pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.642538D-01
-              MO Center=  2.1D-01, -7.3D-01,  1.6D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.522517  6 Cl py                34      1.342729  6 Cl s          
-     8      0.999559  1 C  py                32     -0.996136  6 Cl py         
-    30     -0.877434  6 Cl s                 35     -0.367151  6 Cl px         
-     6     -0.351173  1 C  s                  4     -0.306418  1 C  py         
-    37     -0.280014  6 Cl pz                28      0.276221  6 Cl py         
-
- Vector   27  Occ=0.000000D+00  E= 9.545974D-01
-              MO Center=  6.6D-02,  4.3D-01,  1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.264996  1 C  px                 9     -0.730102  1 C  pz         
-     3     -0.655328  1 C  px                35     -0.556901  6 Cl px         
-    23      0.474884  5 H  s                 21     -0.467113  4 H  s          
-     5      0.377117  1 C  pz                31      0.350507  6 Cl px         
-    37      0.323169  6 Cl pz                33     -0.203630  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.781919D-01
-              MO Center= -1.1D-01,  3.6D-01, -1.3D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.340654  1 C  pz                 7      0.744305  1 C  px         
-     5     -0.716035  1 C  pz                37     -0.538859  6 Cl pz         
-    19     -0.436424  3 H  s                  3     -0.408856  1 C  px         
-    33      0.325207  6 Cl pz                21      0.314369  4 H  s          
-    23      0.303647  5 H  s                 35     -0.296750  6 Cl px         
-
-
- center of mass
- --------------
- x =   0.76893338 y =   0.37519715 z =   1.32779378
-
- moments of inertia (a.u.)
- ------------------
-         799.541794435455         -81.843524392930         -73.603237103902
-         -81.843524392930         229.736563426861        -272.317545996260
-         -73.603237103902        -272.317545996260         646.394364071255
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.71   1.99  0.37  1.51  1.24  1.60
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.38
-    3 H    1     0.68   0.42  0.26
-    4 H    1     0.73   0.47  0.26
-    5 H    1     0.73   0.47  0.26
-    6 Cl  17    17.32   2.00  1.96  5.91  1.10  2.97  0.89  2.48
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.906524      0.000000     24.973983
-     1   0 1 0     -2.441489      0.000000     14.416927
-     1   0 0 1     -3.724506      0.000000     43.446928
-
-     2   2 0 0    -22.194214      0.000000     40.600894
-     2   1 1 0     -6.448148      0.000000     47.526303
-     2   1 0 1     -6.348738      0.000000     68.355236
-     2   0 2 0    -39.585767      0.000000    300.709355
-     2   0 1 1    -15.333055      0.000000    145.092910
-     2   0 0 2    -33.189598      0.000000    151.460063
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.127893   1.276834  -0.007346   -0.001953  -0.001526  -0.004220
-   2 F       1.774259   4.574339   3.969339    0.002347   0.007733   0.006274
-   3 H       0.689863   2.310866   1.604618    0.001026  -0.002535   0.000529
-   4 H       0.732420   1.679491  -1.804319    0.000533   0.000183  -0.000997
-   5 H      -2.158972   1.303853  -0.091925   -0.001318  -0.000131   0.000059
-   6 Cl      0.618218  -2.335726   0.474034   -0.000636  -0.003723  -0.001646
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     9
- neb: final energy  -595.65243117705927     
- neb: sum0a,sum0b,sum0,sum0_old=   1.9768332635531325E-002   1.9111191249096115E-002   1.9111191249096115E-002   1.9768332635531325E-002                    2 T   5.0000000000000010E-002
- neb: imax,Gmax=                  114   5.0499537622341599E-002
+ neb: final energy  -595.09009020164865     
+ neb: sum0a,sum0b,sum0,sum0_old=  0.55685052164207316       0.45024023621198367       0.45024023621198367       0.55685052164207316                         1 T  0.10000000000000002     
+ neb: imax,Gmax=                   35  0.26642425865845137     
 
- neb: Path Energy #                    4
+ neb: Path Energy #                    2
  neb: ----------------------------
- neb:                     1  -595.76264208007558     
- neb:                     2  -595.75848403715963     
- neb:                     3  -595.73669060316604     
- neb:                     4  -595.68618834721497     
- neb:                     5  -595.64524017901476     
- neb:                     6  -595.63989471432672     
- neb:                     7  -595.64669326851265     
- neb:                     8  -595.65148192930803     
- neb:                     9  -595.65243117705927     
- neb:                    10  -595.64653344787507     
+ neb:                     1  -595.65115723259021     
+ neb:                     2  -595.45080684529933     
+ neb:                     3  -595.57647390962040     
+ neb:                     4  -595.56734123566218     
+ neb:                     5  -595.50724013422951     
+ neb:                     6  -595.36011694664796     
+ neb:                     7  -595.24419544848763     
+ neb:                     8  -595.15622484815060     
+ neb:                     9  -595.09009020164865     
+ neb:                    10  -595.04783025341237     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.595E+03                                                                           *
+ neb:   :                                                                                  *
+ neb:   :                                                                                   
+ neb:   :                                                                          *        
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                 *                 
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                       *                           
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                 *                                                                 
+ neb:   :                                              *                                    
+ neb:   :                                                                                   
+ neb:   :                                    *                                              
+ neb:   :                           *                                                       
+ neb:   :                                                                                   
+ neb: -0.596E+03 *                                                                          
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.550E+01                            0.100E+02
+ neb:                                            Path
 
-
- XYZ FILE for bead_list:bead_list                                         
+ XYZ FILE for bead_list:bead                                              
  ------------------------------------------
                     6
- energy=  -595.76264208007558     
-C          -0.129967    1.217025    0.011417
-F          -0.349175    2.621331   -0.010145
-H           0.429645    0.964579    0.895286
-H           0.422060    0.933614   -0.867230
-H          -1.081276    0.715716    0.024032
-Cl          0.244232   -1.971061   -0.001723
+energy=   -595.651157
+C          -0.242172    0.528714   -0.336648
+F           0.328794    2.985738    1.251552
+H           0.032035    1.308003    0.323185
+H           0.261046    0.507589   -1.282406
+H          -1.287512    0.305184   -0.406538
+Cl          0.443329   -1.154023    0.502493
                     6
- energy=  -595.75848403715963     
-C          -0.128878    1.212716    0.016933
-F          -0.228446    2.626182    0.188972
-H           0.431400    0.938907    0.887469
-H           0.407441    0.934619   -0.886820
-H          -1.093905    0.723409   -0.006188
-Cl          0.312071   -1.806956    0.158115
+energy=   -595.450807
+C          -0.259255    0.553580   -0.378517
+F           0.000910    2.293674    0.837430
+H           0.114301    1.096580    0.268963
+H           0.278613    0.511728   -1.214098
+H          -1.155961    0.403416   -0.115127
+Cl          0.322375   -0.728632    0.371799
                     6
- energy=  -595.73669060316604     
-C          -0.113705    1.183930    0.024244
-F          -0.078396    2.632338    0.456483
-H           0.425080    0.926249    0.886686
-H           0.397625    0.938897   -0.915421
-H          -1.116831    0.724817   -0.023111
-Cl          0.329035   -1.675477    0.188838
+energy=   -595.576474
+C          -0.329457    0.530576   -0.637457
+F           0.237509    2.505073    1.429883
+H          -0.084867    1.374690   -0.041707
+H           0.432006    0.507469   -1.322991
+H          -1.188451    0.381792   -0.061279
+Cl          0.399942   -0.962413    0.633375
                     6
- energy=  -595.68618834721497     
-C          -0.106238    1.056466    0.013129
-F           0.056491    2.681306    0.696839
-H           0.428672    0.987784    0.902316
-H           0.408314    0.922012   -0.936527
-H          -1.136155    0.707119   -0.026760
-Cl          0.319685   -1.603302    0.183239
+energy=   -595.567341
+C          -0.311339    0.503651   -0.607805
+F           0.579704    3.215705    1.777079
+H          -0.149794    1.469288    0.048055
+H           0.417338    0.520769   -1.415570
+H          -1.409351    0.371779   -0.386853
+Cl          0.528213   -1.411887    0.800147
                     6
- energy=  -595.64524017901476     
-C          -0.091583    0.895186   -0.001209
-F           0.175072    2.734951    0.912637
-H           0.414788    1.079843    0.899300
-H           0.414116    0.910430   -0.949191
-H          -1.147205    0.695320   -0.029379
-Cl          0.309149   -1.531032    0.176787
+energy=   -595.507240
+C          -0.278219    0.478662   -0.547301
+F           0.537652    3.940977    1.839130
+H          -0.016172    1.580922    0.217467
+H           0.397034    0.524095   -1.429576
+H          -1.433379    0.208661   -1.018631
+Cl          0.523329   -1.616316    0.787140
                     6
- energy=  -595.63989471432672     
-C          -0.075183    0.759426   -0.005961
-F           0.318455    2.739170    1.157439
-H           0.394334    1.166587    0.884464
-H           0.412849    0.903620   -0.952137
-H          -1.147680    0.690896   -0.031945
-Cl          0.298591   -1.437518    0.170035
+energy=   -595.360117
+C          -0.312432    0.466191   -0.635617
+F           0.835455    4.544239    2.179193
+H           0.118297    1.799610    0.323950
+H           0.399803    0.524621   -1.434142
+H          -1.628357   -0.028662   -1.236619
+Cl          0.804393   -2.130581    0.924209
                     6
- energy=  -595.64669326851265     
-C          -0.069486    0.691612   -0.005527
-F           0.506411    2.676587    1.446642
-H           0.380219    1.213479    0.869208
-H           0.402720    0.893036   -0.952110
-H          -1.147019    0.688380   -0.033892
-Cl          0.288606   -1.355170    0.177472
+energy=   -595.244195
+C          -0.295758    0.416320   -0.647885
+F           1.019397    5.205505    2.600135
+H           0.195164    2.002250    0.496042
+H           0.398887    0.525107   -1.439890
+H          -1.792994   -0.040355   -1.500430
+Cl          1.056867   -2.627953    1.292352
                     6
- energy=  -595.65148192930803     
-C          -0.066580    0.671531   -0.003213
-F           0.719731    2.560119    1.765008
-H           0.372849    1.224101    0.860455
-H           0.395303    0.890515   -0.951366
-H          -1.143069    0.687526   -0.040377
-Cl          0.297298   -1.290918    0.202751
+energy=   -595.156225
+C          -0.290982    0.405182   -0.650492
+F           1.232675    5.859937    3.030118
+H           0.264990    2.221407    0.640704
+H           0.371079    0.547371   -1.495430
+H          -1.965901   -0.100353   -1.784309
+Cl          1.264230   -3.114201    1.649419
                     6
- energy=  -595.65243117705927     
-C          -0.067678    0.675671   -0.003887
-F           0.938897    2.420635    2.100483
-H           0.365059    1.222857    0.849127
-H           0.387580    0.888748   -0.954804
-H          -1.142478    0.689969   -0.048645
-Cl          0.327147   -1.236012    0.250848
+energy=   -595.090090
+C          -0.286622    0.396321   -0.652306
+F           1.425893    6.632657    3.423115
+H           0.329938    2.487332    0.780383
+H           0.346729    0.566938   -1.554780
+H          -2.135783   -0.188462   -2.057507
+Cl          1.390964   -3.605218    1.837353
                     6
- energy=  -595.64653344787507     
-C          -0.070309    0.672750   -0.008802
-F           1.170357    2.324796    2.451155
-H           0.361034    1.219690    0.837745
-H           0.388108    0.888905   -0.955178
-H          -1.143740    0.692089   -0.050320
-Cl          0.362171   -1.189840    0.319491
+energy=   -595.047830
+C          -0.278489    0.392031   -0.644219
+F           1.618810    7.399685    3.810026
+H           0.393519    2.748464    0.912445
+H           0.325709    0.588209   -1.628685
+H          -2.315267   -0.279580   -2.341241
+Cl          1.521820   -4.094653    2.013293
 
       
      NEB Method
@@ -150281,6 +101772,7 @@ Cl          0.362171   -1.189840    0.319491
      nbeads         =        10
      nhist          =        10
      natoms         =         6
+     system type    =         0
      stepsize       = 0.100E+00
      trust          = 0.100E+00
      kbeads         = 0.100E+01
@@ -150288,38 +101780,66 @@ Cl          0.362171   -1.189840    0.319491
      Grms tolerance = 0.300E-03
      Xmax tolerance = 0.180E-03
      Xrms tolerance = 0.120E-03
+     First Replica  = frozen
+     Last Replica   = frozen
       
 
      Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
      ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb    4    -595.677362    -595.645240    -595.762642    -595.639895  0.05050  0.01030  0.00052  0.00019    329.1
+@neb    2    -595.359977    -595.507240    -595.651157    -595.047830  0.26642  0.05001  0.00857  0.00687    326.8
                                                                     
 
- it,converged=                    4 F
- neb: iteration #                    5
+ it,converged=                    2 F
+ neb: iteration #                    3
  neb: using fixed point
- neb: |<s|s>|,<g|s>=   6.3447959864613337E-002   8.5671652831059181E-002
+ neb: |<s|s>|,<g|s>=  0.18083934134307159        1.0497681612175869     
  neb: taking fixed point step, running internal beads
  neb: running bead                     2
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.48623412    1.03530523   -0.71519436     2.000
+     2   -0.00750446    4.36084733    1.57437260     1.720
+     3    0.22855137    2.09157746    0.52837783     1.300
+     4    0.51967980    0.97671729   -2.31999509     1.300
+     5   -2.21603137    0.77260836   -0.23117499     1.300
+     6    0.63258367   -1.44155373    0.71851480     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     24,     0 )       0
+    3 (      5,     0 )       0
+    4 (     14,     0 )       0
+    5 (     12,     0 )       0
+    6 (     24,     0 )       0
+ number of -cosmo- surface points =       97
+ molecular surface =     89.337 angstrom**2
+ molecular volume  =     55.390 angstrom**3
+ G(cav/disp)       =      1.307 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -150328,31 +101848,6 @@ Cl          0.362171   -1.189840    0.319491
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.24084530    2.29193949    0.03563525     2.000
-     2   -0.43380078    4.96301460    0.35400002     1.720
-     3    0.81654404    1.76648244    1.67723608     1.300
-     4    0.76928306    1.77150942   -1.67365780     1.300
-     5   -2.06638060    1.37219037   -0.01013636     1.300
-     6    0.59055692   -3.41571900    0.29958206     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   175 )     175
-    2 (     23,   359 )     359
-    3 (     10,   132 )     132
-    4 (     10,   145 )     145
-    5 (     14,   138 )     138
-    6 (     28,   508 )     508
- number of -cosmo- surface points =      105
- molecular surface =     90.287 angstrom**2
- molecular volume  =     55.730 angstrom**3
- G(cav/disp)       =      1.311 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -150388,7 +101883,7 @@ Cl          0.362171   -1.189840    0.319491
 
 
 
- Forming initial guess at     329.2s
+ Forming initial guess at     327.2s
 
 
  Loading old vectors from job with title :
@@ -150396,7 +101891,7 @@ Cl          0.362171   -1.189840    0.319491
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     329.2s
+ Starting SCF solution at     327.2s
 
 
 
@@ -150410,283 +101905,286 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.820D+04 #integrals = 1.681D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.7588406524  8.57D-03  3.52D-03    323.0
-                 2     -595.7588458046  7.35D-05  2.45D-05    323.1
-                 3     -595.7588459363  3.06D-06  1.09D-06    323.2
-                 4     -595.7588459077  1.32D-06  5.57D-07    323.2
-                 5     -595.7588459456  1.27D-06  4.55D-07    323.3
-                 6     -595.7588459312  5.18D-07  1.71D-07    323.3
+                 1     -595.4831785358  1.32D-01  3.65D-02    327.2
+                 2     -595.4838194546  6.31D-03  2.97D-03    327.3
+                 3     -595.4838251551  5.48D-04  4.08D-04    327.5
+                 4     -595.4838252221  8.98D-05  6.65D-05    327.7
+                 5     -595.4838252242  1.47D-05  1.08D-05    327.9
+                 6     -595.4838252195  2.41D-06  1.77D-06    328.1
+                 7     -595.4838252260  4.01D-07  2.81D-07    328.2
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7588459312
- (electrostatic) solvation energy =       595.7588459312 (******** kcal/mol)
+                 sol phase energy =      -595.4838252260
+ (electrostatic) solvation energy =       595.4838252260 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.758845931180
-      One-electron energy =  -1003.173160566950
-      Two-electron energy =    319.020571381148
- Nuclear repulsion energy =     81.851837117228
-             COSMO energy =      6.541906137394
+         Total SCF energy =   -595.483825225994
+      One-electron energy =  -1048.981707426023
+      Two-electron energy =    342.337022159896
+ Nuclear repulsion energy =    104.201445848875
+             COSMO energy =      6.959414191258
 
-        Time for solution =      0.5s
+        Time for solution =      1.0s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9722
-    2  -26.1074
-    3  -11.2215
-    4  -10.3611
-    5   -7.8240
-    6   -7.8240
-    7   -7.8239
-    8   -1.5349
-    9   -0.9472
-   10   -0.9243
-   11   -0.6616
-   12   -0.6531
-   13   -0.6195
-   14   -0.5047
-   15   -0.5030
-   16   -0.3625
-   17   -0.3623
-   18   -0.3589
-   19    0.3029
-   20    0.3456
-   21    0.3648
-   22    0.3846
-   23    0.7439
-   24    0.8679
-   25    0.8729
-   26    0.8825
-   27    0.9578
-   28    0.9604
+    1 -104.0514
+    2  -25.8244
+    3  -11.0960
+    4  -10.4549
+    5   -7.9194
+    6   -7.9140
+    7   -7.9139
+    8   -1.2784
+    9   -1.1795
+   10   -0.8693
+   11   -0.6654
+   12   -0.6300
+   13   -0.5050
+   14   -0.4218
+   15   -0.4129
+   16   -0.3663
+   17   -0.3637
+   18   -0.2875
+   19    0.2990
+   20    0.3380
+   21    0.3865
+   22    0.5159
+   23    0.7684
+   24    0.8253
+   25    0.8355
+   26    0.8703
+   27    0.9371
+   28    1.0404
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    9  Occ=2.000000D+00  E=-9.472199D-01
-              MO Center=  1.9D-01, -9.7D-01,  1.2D-01, r^2= 2.8D+00
+ Vector    8  Occ=2.000000D+00  E=-1.278424D+00
+              MO Center= -1.1D-03,  2.2D+00,  7.7D-01, r^2= 6.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.474977  6 Cl s                 30      0.471024  6 Cl s          
-    26     -0.394084  6 Cl s                  6      0.289291  1 C  s          
+    15      0.781835  2 F  s                 10     -0.242317  2 F  s          
+    11      0.221466  2 F  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.243181D-01
-              MO Center= -4.9D-03,  4.4D-01,  7.2D-02, r^2= 3.2D+00
+ Vector    9  Occ=2.000000D+00  E=-1.179513D+00
+              MO Center=  8.7D-02, -1.1D-01,  1.2D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.493444  1 C  s                 34     -0.307049  6 Cl s          
-    30     -0.291629  6 Cl s                 26      0.247017  6 Cl s          
-    15     -0.242250  2 F  s                  2      0.181316  1 C  s          
-     1     -0.171011  1 C  s          
+    30      0.446686  6 Cl s                  6      0.434131  1 C  s          
+    26     -0.355348  6 Cl s                 34      0.274063  6 Cl s          
+    15     -0.182699  2 F  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.616275D-01
-              MO Center= -1.8D-01,  1.9D+00,  1.3D-01, r^2= 1.3D+00
+ Vector   10  Occ=2.000000D+00  E=-8.693442D-01
+              MO Center=  2.4D-03,  2.0D-02,  2.0D-02, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.324274  2 F  pz                14      0.301464  2 F  pz         
-    16      0.236243  2 F  px                 5      0.220078  1 C  pz         
-    12      0.219119  2 F  px                 9      0.205433  1 C  pz         
+     6      0.568700  1 C  s                 34     -0.480239  6 Cl s          
+    30     -0.371863  6 Cl s                 26      0.301160  6 Cl s          
+     1     -0.166440  1 C  s                  2      0.156516  1 C  s          
 
- Vector   12  Occ=2.000000D+00  E=-6.531020D-01
-              MO Center= -2.0D-01,  2.0D+00,  4.9D-02, r^2= 1.3D+00
+ Vector   11  Occ=2.000000D+00  E=-6.654127D-01
+              MO Center= -2.0D-01,  3.7D-01, -4.2D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.351428  2 F  px                12      0.326057  2 F  px         
-    18     -0.238595  2 F  pz                14     -0.221149  2 F  pz         
-     7      0.214854  1 C  px                 3      0.209419  1 C  px         
+     3      0.288352  1 C  px                 7      0.240151  1 C  px         
+     5     -0.226684  1 C  pz                21      0.217065  4 H  s          
+    23     -0.198786  5 H  s                  9     -0.193519  1 C  pz         
+    31      0.154602  6 Cl px         
 
- Vector   13  Occ=2.000000D+00  E=-6.194569D-01
-              MO Center= -1.8D-01,  2.1D+00,  1.6D-01, r^2= 1.3D+00
+ Vector   12  Occ=2.000000D+00  E=-6.300036D-01
+              MO Center= -1.3D-01,  6.0D-01, -5.0D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.469730  2 F  py                13      0.396174  2 F  py         
-     4     -0.267144  1 C  py                18      0.154101  2 F  pz         
+     5      0.227577  1 C  pz                19      0.211724  3 H  s          
+     4      0.194067  1 C  py                 9      0.189761  1 C  pz         
+     3      0.179407  1 C  px                 8      0.159565  1 C  py         
+    15     -0.154729  2 F  s                 33      0.152608  6 Cl pz         
 
- Vector   14  Occ=2.000000D+00  E=-5.047111D-01
-              MO Center= -2.4D-01,  1.7D+00,  2.1D-01, r^2= 1.6D+00
+ Vector   13  Occ=2.000000D+00  E=-5.050033D-01
+              MO Center=  1.0D-01, -1.3D-01,  1.4D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.404172  2 F  px                12      0.339209  2 F  px         
-     3     -0.279629  1 C  px                24      0.218144  5 H  s          
-    23      0.200634  5 H  s                 19     -0.189209  3 H  s          
-    20     -0.181702  3 H  s                 18      0.176523  2 F  pz         
-     7     -0.150488  1 C  px         
+    32      0.411221  6 Cl py                36      0.250641  6 Cl py         
+    34     -0.234310  6 Cl s                  4     -0.219015  1 C  py         
+    33     -0.211839  6 Cl pz                 8     -0.192294  1 C  py         
+    28     -0.190744  6 Cl py                31     -0.156876  6 Cl px         
 
- Vector   15  Occ=2.000000D+00  E=-5.030347D-01
-              MO Center= -5.6D-02,  1.7D+00, -3.8D-02, r^2= 1.6D+00
+ Vector   14  Occ=2.000000D+00  E=-4.218101D-01
+              MO Center=  2.4D-01, -8.1D-02,  4.1D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.391259  2 F  pz                14      0.328268  2 F  pz         
-     5     -0.278566  1 C  pz                22      0.245485  4 H  s          
-    21      0.224178  4 H  s                 16     -0.164229  2 F  px         
-     9     -0.152548  1 C  pz         
+    33      0.438299  6 Cl pz                37      0.404176  6 Cl pz         
+    32      0.251318  6 Cl py                36      0.249895  6 Cl py         
+    17      0.213115  2 F  py                29     -0.202299  6 Cl pz         
+    13      0.179392  2 F  py                31      0.151481  6 Cl px         
 
- Vector   16  Occ=2.000000D+00  E=-3.624818D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.6D-01, r^2= 1.3D+00
+ Vector   15  Occ=2.000000D+00  E=-4.129326D-01
+              MO Center=  2.4D-01, -5.5D-01,  2.9D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.576397  6 Cl pz                33      0.545491  6 Cl pz         
-    29     -0.261120  6 Cl pz         
+    31      0.510078  6 Cl px                35      0.487159  6 Cl px         
+    33     -0.240650  6 Cl pz                27     -0.235374  6 Cl px         
+    37     -0.232487  6 Cl pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.623312D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.6D-01, r^2= 1.3D+00
+ Vector   16  Occ=2.000000D+00  E=-3.663131D-01
+              MO Center= -4.0D-03,  2.3D+00,  8.1D-01, r^2= 5.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.577519  6 Cl px                31      0.546895  6 Cl px         
-    27     -0.261755  6 Cl px         
+    18      0.430032  2 F  pz                16     -0.378821  2 F  px         
+    14      0.340192  2 F  pz                12     -0.300268  2 F  px         
+    17     -0.281739  2 F  py                13     -0.223852  2 F  py         
 
- Vector   18  Occ=2.000000D+00  E=-3.589377D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.6D-01, r^2= 1.4D+00
+ Vector   17  Occ=2.000000D+00  E=-3.636555D-01
+              MO Center=  1.6D-04,  2.2D+00,  8.1D-01, r^2= 6.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.574964  6 Cl py                32      0.552092  6 Cl py         
-    28     -0.263406  6 Cl py         
+    16      0.500890  2 F  px                12      0.400332  2 F  px         
+    18      0.329236  2 F  pz                20      0.298702  3 H  s          
+    14      0.256449  2 F  pz                 6     -0.188147  1 C  s          
+    17     -0.171492  2 F  py         
 
- Vector   19  Occ=0.000000D+00  E= 3.029058D-01
-              MO Center= -4.6D-02,  9.9D-01,  8.3D-02, r^2= 2.9D+00
+ Vector   18  Occ=2.000000D+00  E=-2.875414D-01
+              MO Center=  4.2D-03,  1.4D+00,  4.8D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.848973  1 C  s                 20     -1.146533  3 H  s          
-    22     -0.963611  4 H  s                 24     -0.950053  5 H  s          
-     8     -0.893858  1 C  py                15      0.273700  2 F  s          
-     4     -0.212443  1 C  py                 7      0.169169  1 C  px         
-    17     -0.150702  2 F  py         
+    17      0.443820  2 F  py                 6      0.363961  1 C  s          
+    13      0.347903  2 F  py                18      0.287631  2 F  pz         
+    36     -0.249076  6 Cl py                 9      0.236936  1 C  pz         
+    14      0.225171  2 F  pz                32     -0.222563  6 Cl py         
+     4      0.219940  1 C  py                 8      0.210558  1 C  py         
 
- Vector   20  Occ=0.000000D+00  E= 3.455993D-01
-              MO Center= -1.8D-01,  1.0D+00, -2.7D-01, r^2= 2.6D+00
+ Vector   19  Occ=0.000000D+00  E= 2.989578D-01
+              MO Center= -4.9D-02, -7.1D-02, -8.8D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.075496  1 C  s                 22     -1.043821  4 H  s          
-    24     -0.874739  5 H  s                  9     -0.834620  1 C  pz         
-    20      0.771527  3 H  s                  7     -0.452165  1 C  px         
-    15     -0.416992  2 F  s                  8      0.377013  1 C  py         
-    17      0.350215  2 F  py                 5     -0.183999  1 C  pz         
+     6      2.203167  1 C  s                 34     -1.196642  6 Cl s          
+     8     -1.045766  1 C  py                36     -1.017441  6 Cl py         
+    24     -0.674900  5 H  s                 37      0.649306  6 Cl pz         
+    22     -0.555552  4 H  s                 35      0.487452  6 Cl px         
+     9      0.374258  1 C  pz                 4     -0.262351  1 C  py         
 
- Vector   21  Occ=0.000000D+00  E= 3.648158D-01
-              MO Center= -4.0D-01,  8.4D-01, -3.6D-01, r^2= 2.6D+00
+ Vector   20  Occ=0.000000D+00  E= 3.379585D-01
+              MO Center= -2.7D-01,  4.4D-01, -6.3D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.532743  5 H  s                 22      1.406766  4 H  s          
-     7     -1.198382  1 C  px                 9      0.651574  1 C  pz         
-     3     -0.282945  1 C  px                 5      0.155436  1 C  pz         
-    16      0.153516  2 F  px         
+     6      1.507854  1 C  s                 22     -1.367872  4 H  s          
+    24     -1.179516  5 H  s                  9     -0.758631  1 C  pz         
+     7     -0.457077  1 C  px                36      0.410223  6 Cl py         
+     8      0.378908  1 C  py                34      0.311663  6 Cl s          
+    30      0.267474  6 Cl s                  5     -0.169399  1 C  pz         
 
- Vector   22  Occ=0.000000D+00  E= 3.846129D-01
-              MO Center=  2.3D-01,  1.1D+00,  6.0D-01, r^2= 2.2D+00
+ Vector   21  Occ=0.000000D+00  E= 3.864972D-01
+              MO Center= -5.9D-01,  3.8D-01, -7.0D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.573583  3 H  s                  9     -0.940657  1 C  pz         
-     6     -0.871269  1 C  s                  8     -0.598314  1 C  py         
-    15      0.510128  2 F  s                  7     -0.499809  1 C  px         
-    24     -0.427317  5 H  s                 17     -0.399319  2 F  py         
-    22     -0.374957  4 H  s                  5     -0.204855  1 C  pz         
+    24      2.133322  5 H  s                 22     -1.898956  4 H  s          
+     7      1.565500  1 C  px                 9     -1.189979  1 C  pz         
+     6     -0.316090  1 C  s                 20      0.221863  3 H  s          
+     3      0.210321  1 C  px         
 
- Vector   23  Occ=0.000000D+00  E= 7.439194D-01
-              MO Center=  2.9D-01, -1.7D+00,  1.4D-01, r^2= 2.9D+00
+ Vector   22  Occ=0.000000D+00  E= 5.159314D-01
+              MO Center=  1.7D-01,  7.3D-01,  2.5D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.744006  6 Cl s                 34     -1.608170  6 Cl s          
-    26     -0.416392  6 Cl s                  6     -0.399396  1 C  s          
-     4     -0.262355  1 C  py                32     -0.195410  6 Cl py         
-    20      0.186452  3 H  s                 36      0.176228  6 Cl py         
-     8      0.151213  1 C  py         
+    20      2.879727  3 H  s                  6     -1.759148  1 C  s          
+     9     -1.216068  1 C  pz                 8     -0.923436  1 C  py         
+     7     -0.840369  1 C  px                34      0.600421  6 Cl s          
+    15     -0.555747  2 F  s                 30     -0.538114  6 Cl s          
+    24     -0.469185  5 H  s                 17      0.324725  2 F  py         
 
- Vector   24  Occ=0.000000D+00  E= 8.678757D-01
-              MO Center=  2.5D-01, -1.4D+00,  1.6D-01, r^2= 2.9D+00
+ Vector   23  Occ=0.000000D+00  E= 7.684118D-01
+              MO Center=  4.5D-01, -1.1D+00,  4.7D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.827571  6 Cl px                33     -0.812187  6 Cl pz         
-    35     -0.764539  6 Cl px                37      0.750048  6 Cl pz         
-     7     -0.370139  1 C  px                 9      0.365191  1 C  pz         
-    21      0.250149  4 H  s                 27     -0.240559  6 Cl px         
-    29      0.236108  6 Cl pz                23     -0.173065  5 H  s          
+    34     -1.366305  6 Cl s                 30      1.251531  6 Cl s          
+    32     -0.798886  6 Cl py                36      0.621438  6 Cl py         
+     8     -0.433694  1 C  py                20      0.430317  3 H  s          
+     6     -0.401740  1 C  s                 26     -0.281451  6 Cl s          
+    31      0.260567  6 Cl px                33      0.258562  6 Cl pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.728553D-01
-              MO Center=  2.8D-01, -1.5D+00,  1.4D-01, r^2= 2.8D+00
+ Vector   24  Occ=0.000000D+00  E= 8.253296D-01
+              MO Center=  2.3D-01, -7.9D-01,  2.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.832130  6 Cl px                33      0.818206  6 Cl pz         
-    35     -0.770616  6 Cl px                37     -0.758856  6 Cl pz         
-     9     -0.353322  1 C  pz                 7     -0.333672  1 C  px         
-    27     -0.241700  6 Cl px                29     -0.237581  6 Cl pz         
-    23     -0.199958  5 H  s                 19      0.173834  3 H  s          
+    37     -1.044724  6 Cl pz                33      0.969005  6 Cl pz         
+    35     -0.656434  6 Cl px                31      0.601168  6 Cl px         
+    34      0.559653  6 Cl s                 30     -0.356974  6 Cl s          
+    32      0.324609  6 Cl py                29     -0.273776  6 Cl pz         
+    24     -0.200822  5 H  s                 19      0.190458  3 H  s          
 
- Vector   26  Occ=0.000000D+00  E= 8.824701D-01
-              MO Center=  1.9D-01, -9.8D-01,  1.1D-01, r^2= 3.6D+00
+ Vector   25  Occ=0.000000D+00  E= 8.355103D-01
+              MO Center=  3.6D-01, -7.9D-01,  3.9D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.023524  6 Cl py                36     -0.920715  6 Cl py         
-     4     -0.500641  1 C  py                 8      0.375566  1 C  py         
-     6     -0.338102  1 C  s                 28     -0.299018  6 Cl py         
-    33      0.247283  6 Cl pz                37     -0.233924  6 Cl pz         
-    20      0.222029  3 H  s                 19      0.179288  3 H  s          
+    35     -1.062543  6 Cl px                31      1.018549  6 Cl px         
+    37      0.719513  6 Cl pz                33     -0.676703  6 Cl pz         
+    24     -0.294740  5 H  s                 27     -0.288671  6 Cl px         
+    22      0.267862  4 H  s                 29      0.191202  6 Cl pz         
 
- Vector   27  Occ=0.000000D+00  E= 9.577748D-01
-              MO Center= -1.5D-01,  1.0D+00, -9.8D-02, r^2= 2.6D+00
+ Vector   26  Occ=0.000000D+00  E= 8.702640D-01
+              MO Center= -3.5D-01,  1.6D-01, -4.2D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.209222  1 C  pz                 7      0.777933  1 C  px         
-     5     -0.641584  1 C  pz                19     -0.517434  3 H  s          
-     3     -0.414890  1 C  px                33      0.316224  6 Cl pz         
-    37     -0.317677  6 Cl pz                23      0.294563  5 H  s          
-    21      0.251259  4 H  s                 31      0.185591  6 Cl px         
+    34      1.464970  6 Cl s                 30     -1.076881  6 Cl s          
+    36      0.734040  6 Cl py                 8      0.663501  1 C  py         
+    20     -0.616663  3 H  s                  7      0.585397  1 C  px         
+     9      0.548167  1 C  pz                35     -0.490781  6 Cl px         
+    37     -0.479755  6 Cl pz                23      0.436594  5 H  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.604152D-01
-              MO Center= -4.6D-02,  9.2D-01,  1.4D-01, r^2= 2.9D+00
+ Vector   27  Occ=0.000000D+00  E= 9.370915D-01
+              MO Center=  3.3D-01,  3.7D-01,  2.4D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.124222  1 C  px                 9     -0.717104  1 C  pz         
-     3     -0.620399  1 C  px                21     -0.471186  4 H  s          
-    23      0.449298  5 H  s                  5      0.400619  1 C  pz         
-    35     -0.355296  6 Cl px                31      0.352976  6 Cl px         
-    37      0.239629  6 Cl pz                33     -0.238427  6 Cl pz         
+    20      1.644426  3 H  s                 34     -1.519486  6 Cl s          
+    36     -1.277229  6 Cl py                30      0.993399  6 Cl s          
+     7      0.755920  1 C  px                32      0.639386  6 Cl py         
+    15     -0.422503  2 F  s                 19     -0.377487  3 H  s          
+     3     -0.357214  1 C  px                24      0.338175  5 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.040363D+00
+              MO Center= -4.7D-02,  6.0D-01, -2.6D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.318520  1 C  pz                 7     -1.057792  1 C  px         
+    34     -1.003991  6 Cl s                  8     -0.946698  1 C  py         
+    36     -0.706327  6 Cl py                20      0.678513  3 H  s          
+     5     -0.630363  1 C  pz                22      0.632287  4 H  s          
+    21      0.552251  4 H  s                 24     -0.511500  5 H  s          
 
 
  center of mass
  --------------
- x =   0.13096135 y =   0.10577436 z =   0.25543271
+ x =   0.21255111 y =   0.70638867 z =   0.64378572
 
  moments of inertia (a.u.)
  ------------------
-         953.106370836817         119.051349458059          -0.962115683484
-         119.051349458059          27.546784458105           3.304830673272
-          -0.962115683484           3.304830673272         967.270350221837
+         466.816620189420          49.641476856875          -9.825034962675
+          49.641476856875          67.435913154867         -52.605749379345
+          -9.825034962675         -52.605749379345         437.357801402043
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.19   1.99  0.38  1.54  1.02  1.26
-    2 F    9     9.46   1.98  0.44  2.46  1.55  3.03
-    3 H    1     0.78   0.49  0.28
-    4 H    1     0.79   0.49  0.31
-    5 H    1     0.79   0.49  0.30
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.14
+    1 C    6     7.01   1.99  0.38  1.80  1.25  1.58
+    2 F    9     9.80   1.98  0.42  2.49  1.56  3.35
+    3 H    1     0.54   0.48  0.06
+    4 H    1     0.76   0.50  0.25
+    5 H    1     0.74   0.53  0.22
+    6 Cl  17    17.14   2.00  1.96  5.91  1.10  3.09  0.86  2.22
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -150695,19 +102193,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.496211      0.000000      4.209635
-     1   0 1 0      2.239856      0.000000      5.261728
-     1   0 0 1     -0.419937      0.000000      8.486149
+     1   1 0 0     -0.332701      0.000000      6.301177
+     1   0 1 0     -2.628627      0.000000     24.793947
+     1   0 0 1     -1.619949      0.000000     20.070147
 
-     2   2 0 0    -20.558516      0.000000     13.499033
-     2   1 1 0      2.770598      0.000000    -57.010919
-     2   1 0 1     -0.067172      0.000000      1.677026
-     2   0 2 0    -40.247108      0.000000    459.684474
-     2   0 1 1      0.404096      0.000000     -1.109692
-     2   0 0 2    -20.246268      0.000000      8.275557
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -19.283971      0.000000     13.454902
+     2   1 1 0      0.640719      0.000000    -19.543805
+     2   1 0 1     -0.836568      0.000000      9.134428
+     2   0 2 0    -36.520014      0.000000    218.836955
+     2   0 1 1     -4.978403      0.000000     38.400056
+     2   0 0 2    -21.758089      0.000000     39.868341
 
                               NWChem Gradients Module
                               -----------------------
@@ -150724,42 +102219,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.240845   2.291939   0.035635   -0.008062  -0.002267  -0.007869
-   2 F      -0.433801   4.963015   0.354000    0.009512  -0.000187   0.015305
-   3 H       0.816544   1.766482   1.677236   -0.000720   0.014575   0.000903
-   4 H       0.769283   1.771509  -1.673658    0.000807  -0.010246  -0.005119
-   5 H      -2.066381   1.372190  -0.010136   -0.000854  -0.008921  -0.003588
-   6 Cl      0.590557  -3.415719   0.299582   -0.000683   0.007047   0.000367
+   1 C      -0.486234   1.035305  -0.715194   -0.005577   0.034692   0.103602
+   2 F      -0.007504   4.360847   1.574373   -0.005528  -0.082994  -0.055961
+   3 H       0.228551   2.091577   0.528378   -0.035120  -0.129126  -0.049649
+   4 H       0.519680   0.976717  -2.319995    0.004312  -0.022247   0.078794
+   5 H      -2.216031   0.772608  -0.231175    0.129903  -0.019884   0.020639
+   6 Cl      0.632584  -1.441554   0.718515   -0.087990   0.219559  -0.097425
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.36   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.36   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     2
- neb: final energy  -595.75884593118019     
+ neb: final energy  -595.48382522599354     
  neb: running bead                     3
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.60867843    1.01016984   -1.18148386     2.000
+     2    0.46097796    4.74051655    2.72890731     1.720
+     3   -0.16211568    2.61674394   -0.08681384     1.300
+     4    0.81474037    0.94798634   -2.52148685     1.300
+     5   -2.26513525    0.71116811   -0.13412216     1.300
+     6    0.76121135   -1.81927996    1.20693871     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     22,     0 )       0
+    2 (     28,     0 )       0
+    3 (      8,     0 )       0
+    4 (     12,     0 )       0
+    5 (     13,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      109
+ molecular surface =    105.580 angstrom**2
+ molecular volume  =     65.221 angstrom**3
+ G(cav/disp)       =      1.388 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -150768,31 +102289,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.21402495    2.23934592    0.05312986     2.000
-     2   -0.14671111    4.96952904    0.86311340     1.720
-     3    0.80822240    1.73720082    1.67815270     1.300
-     4    0.75143136    1.78312557   -1.72444339     1.300
-     5   -2.10655923    1.37933906   -0.04005512     1.300
-     6    0.62155344   -3.16683288    0.35581996     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     17,   170 )     170
-    2 (     24,   369 )     369
-    3 (     10,   122 )     122
-    4 (      9,   146 )     146
-    5 (     14,   142 )     142
-    6 (     28,   501 )     501
- number of -cosmo- surface points =      102
- molecular surface =     89.732 angstrom**2
- molecular volume  =     55.335 angstrom**3
- G(cav/disp)       =      1.309 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -150828,7 +102324,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at     330.1s
+ Forming initial guess at     328.4s
 
 
  Loading old vectors from job with title :
@@ -150836,7 +102332,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     330.1s
+ Starting SCF solution at     328.4s
 
 
 
@@ -150849,290 +102345,278 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 102
-rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 102
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.908D+04 #integrals = 1.732D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.7379711050  1.50D-02  3.63D-03    323.9
-                 2     -595.7379864084  1.77D-04  5.24D-05    324.0
-                 3     -595.7379868700  1.50D-05  6.09D-06    324.1
-                 4     -595.7379868609  1.48D-06  5.63D-07    324.1
-                 5     -595.7379868407  3.28D-07  1.49D-07    324.2
+                 1     -595.5826565823  4.75D-02  1.18D-02    328.4
+                 2     -595.5828681404  1.61D-03  8.62D-04    328.6
+                 3     -595.5828689555  2.29D-04  1.80D-04    328.8
+                 4     -595.5828689722  5.25D-05  4.28D-05    329.0
+                 5     -595.5828689770  1.23D-05  1.01D-05    329.3
+                 6     -595.5828689721  2.91D-06  2.38D-06    329.4
+                 7     -595.5828689721  6.84D-07  5.70D-07    329.5
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7379868407
- (electrostatic) solvation energy =       595.7379868407 (******** kcal/mol)
+                 sol phase energy =      -595.5828689721
+ (electrostatic) solvation energy =       595.5828689721 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.737986840696
-      One-electron energy =  -1004.847764078710
-      Two-electron energy =    319.972111803618
- Nuclear repulsion energy =     82.540203508747
-             COSMO energy =      6.597461925649
+         Total SCF energy =   -595.582868972091
+      One-electron energy =  -1011.186319004716
+      Two-electron energy =    323.514418855637
+ Nuclear repulsion energy =     85.211195005723
+             COSMO energy =      6.877836171264
 
-        Time for solution =      0.4s
+        Time for solution =      1.1s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9720
-    2  -26.0903
-    3  -11.2262
-    4  -10.3610
-    5   -7.8238
-    6   -7.8238
-    7   -7.8238
-    8   -1.5015
-    9   -0.9509
-   10   -0.9197
-   11   -0.6531
-   12   -0.6284
-   13   -0.5868
-   14   -0.5058
-   15   -0.5022
-   16   -0.3628
-   17   -0.3625
-   18   -0.3572
-   19    0.2892
-   20    0.3111
-   21    0.3578
-   22    0.3880
-   23    0.7439
-   24    0.8656
-   25    0.8748
-   26    0.8989
-   27    0.9588
-   28    0.9692
+    1 -104.0586
+    2  -25.8099
+    3  -11.2288
+    4  -10.4502
+    5   -7.9138
+    6   -7.9112
+    7   -7.9110
+    8   -1.2364
+    9   -1.0693
+   10   -0.9333
+   11   -0.6893
+   12   -0.5572
+   13   -0.4457
+   14   -0.4261
+   15   -0.4159
+   16   -0.3468
+   17   -0.3463
+   18   -0.3289
+   19    0.1238
+   20    0.2563
+   21    0.3853
+   22    0.4286
+   23    0.7310
+   24    0.8111
+   25    0.8419
+   26    0.8807
+   27    0.9271
+   28    1.0487
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    9  Occ=2.000000D+00  E=-9.508796D-01
-              MO Center=  2.1D-01, -8.4D-01,  1.5D-01, r^2= 2.6D+00
+ Vector    8  Occ=2.000000D+00  E=-1.236370D+00
+              MO Center=  2.4D-01,  2.5D+00,  1.4D+00, r^2= 3.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.465434  6 Cl s                 34      0.467282  6 Cl s          
-    26     -0.389120  6 Cl s                  6      0.299812  1 C  s          
+    15      0.827747  2 F  s                 10     -0.253101  2 F  s          
+    11      0.229470  2 F  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.197429D-01
-              MO Center=  3.2D-02,  3.8D-01,  1.1D-01, r^2= 3.0D+00
+ Vector    9  Occ=2.000000D+00  E=-1.069291D+00
+              MO Center=  1.4D-01, -4.0D-01,  2.3D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.498961  1 C  s                 34     -0.319992  6 Cl s          
-    30     -0.299360  6 Cl s                 26      0.254571  6 Cl s          
-    15     -0.219375  2 F  s                  2      0.181041  1 C  s          
-     1     -0.171332  1 C  s          
+    30      0.466191  6 Cl s                 34      0.389465  6 Cl s          
+    26     -0.374490  6 Cl s                  6      0.368677  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.530868D-01
-              MO Center= -8.4D-02,  1.8D+00,  2.2D-01, r^2= 1.5D+00
+ Vector   10  Occ=2.000000D+00  E=-9.333336D-01
+              MO Center= -4.7D-02,  1.2D-01, -1.2D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.257547  1 C  pz                18      0.244928  2 F  pz         
-    14      0.228086  2 F  pz                17     -0.227756  2 F  py         
-     9      0.213772  1 C  pz                13     -0.202897  2 F  py         
-    16      0.171126  2 F  px                12      0.157908  2 F  px         
-    19      0.157849  3 H  s          
+     6      0.533951  1 C  s                 34     -0.374750  6 Cl s          
+    30     -0.339259  6 Cl s                 26      0.282024  6 Cl s          
+     2      0.180482  1 C  s                  1     -0.174164  1 C  s          
 
- Vector   12  Occ=2.000000D+00  E=-6.284104D-01
-              MO Center= -1.3D-01,  1.9D+00,  1.9D-01, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-6.893005D-01
+              MO Center= -2.6D-01,  4.7D-01, -6.8D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.360764  2 F  px                12      0.331297  2 F  px         
-     7      0.237765  1 C  px                 3      0.227344  1 C  px         
-    18     -0.200507  2 F  pz                14     -0.184250  2 F  pz         
+     3      0.308603  1 C  px                 7      0.277314  1 C  px         
+     5     -0.257495  1 C  pz                21      0.236916  4 H  s          
+     9     -0.233584  1 C  pz                23     -0.203566  5 H  s          
 
- Vector   13  Occ=2.000000D+00  E=-5.868458D-01
-              MO Center= -6.8D-02,  2.2D+00,  3.6D-01, r^2= 1.3D+00
+ Vector   12  Occ=2.000000D+00  E=-5.572032D-01
+              MO Center= -2.1D-01,  5.4D-01, -2.8D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.372085  2 F  py                18      0.323743  2 F  pz         
-    13      0.310182  2 F  py                14      0.279224  2 F  pz         
-     4     -0.238422  1 C  py                 8     -0.165056  1 C  py         
+     4      0.312965  1 C  py                 8      0.271138  1 C  py         
+    19      0.235041  3 H  s                 20      0.180450  3 H  s          
+     5      0.171432  1 C  pz         
 
- Vector   14  Occ=2.000000D+00  E=-5.057768D-01
-              MO Center= -1.6D-01,  1.7D+00,  5.8D-02, r^2= 1.7D+00
+ Vector   13  Occ=2.000000D+00  E=-4.457043D-01
+              MO Center=  2.2D-01, -6.5D-01,  3.6D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.358331  2 F  px                12      0.302233  2 F  px         
-    18     -0.248062  2 F  pz                 3     -0.238779  1 C  px         
-    22     -0.222183  4 H  s                 14     -0.209613  2 F  pz         
-    24      0.207779  5 H  s                 21     -0.196891  4 H  s          
-    23      0.184819  5 H  s                  5      0.167191  1 C  pz         
+    32      0.464460  6 Cl py                36      0.414582  6 Cl py         
+    28     -0.219465  6 Cl py                33     -0.212183  6 Cl pz         
+    37     -0.180317  6 Cl pz                 9      0.163591  1 C  pz         
 
- Vector   15  Occ=2.000000D+00  E=-5.021549D-01
-              MO Center= -1.6D-02,  1.8D+00,  3.9D-01, r^2= 1.6D+00
+ Vector   14  Occ=2.000000D+00  E=-4.260705D-01
+              MO Center=  3.9D-01, -9.2D-01,  6.1D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.306075  2 F  pz                14      0.260764  2 F  pz         
-    16      0.260836  2 F  px                17     -0.251484  2 F  py         
-     5     -0.223361  1 C  pz                12      0.220769  2 F  px         
-    19     -0.220626  3 H  s                 13     -0.207478  2 F  py         
-    20     -0.175739  3 H  s                  3     -0.173048  1 C  px         
+    33     -0.392422  6 Cl pz                31      0.388349  6 Cl px         
+    35      0.367410  6 Cl px                37     -0.368610  6 Cl pz         
+    32     -0.191069  6 Cl py                29      0.183011  6 Cl pz         
+    27     -0.181215  6 Cl px                36     -0.181835  6 Cl py         
 
- Vector   16  Occ=2.000000D+00  E=-3.627692D-01
-              MO Center=  3.3D-01, -1.7D+00,  1.9D-01, r^2= 1.3D+00
+ Vector   15  Occ=2.000000D+00  E=-4.159441D-01
+              MO Center=  3.0D-01, -6.8D-01,  5.1D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.549924  6 Cl pz                33      0.520259  6 Cl pz         
-    29     -0.249066  6 Cl pz                35      0.177660  6 Cl px         
-    31      0.168165  6 Cl px         
+    31      0.414382  6 Cl px                35      0.391905  6 Cl px         
+    33      0.304047  6 Cl pz                37      0.282824  6 Cl pz         
+    32      0.202082  6 Cl py                27     -0.193180  6 Cl px         
+    36      0.192825  6 Cl py         
 
- Vector   17  Occ=2.000000D+00  E=-3.625291D-01
-              MO Center=  3.3D-01, -1.7D+00,  1.9D-01, r^2= 1.3D+00
+ Vector   16  Occ=2.000000D+00  E=-3.467973D-01
+              MO Center=  2.4D-01,  2.5D+00,  1.4D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.553927  6 Cl px                31      0.524149  6 Cl px         
-    27     -0.250898  6 Cl px                37     -0.173879  6 Cl pz         
-    33     -0.164449  6 Cl pz         
+    16      0.614307  2 F  px                12      0.486808  2 F  px         
+    18     -0.176772  2 F  pz         
 
- Vector   18  Occ=2.000000D+00  E=-3.572396D-01
-              MO Center=  3.2D-01, -1.6D+00,  2.0D-01, r^2= 1.6D+00
+ Vector   17  Occ=2.000000D+00  E=-3.462658D-01
+              MO Center=  2.4D-01,  2.5D+00,  1.4D+00, r^2= 5.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.572914  6 Cl py                32      0.547691  6 Cl py         
-    28     -0.261346  6 Cl py         
+    17      0.527384  2 F  py                13      0.417619  2 F  py         
+    18     -0.328152  2 F  pz                14     -0.260645  2 F  pz         
+    16     -0.168005  2 F  px         
 
- Vector   19  Occ=0.000000D+00  E= 2.892473D-01
-              MO Center= -8.5D-03,  1.3D+00,  2.5D-01, r^2= 2.1D+00
+ Vector   18  Occ=2.000000D+00  E=-3.289226D-01
+              MO Center=  2.0D-01,  2.3D+00,  1.3D+00, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.084303  3 H  s                  8      0.930233  1 C  py         
-     6     -0.702379  1 C  s                 15     -0.442193  2 F  s          
-    17      0.356655  2 F  py                 4      0.329920  1 C  py         
-     9     -0.319224  1 C  pz                 7     -0.299426  1 C  px         
-    24      0.241153  5 H  s                 22      0.206349  4 H  s          
+    18      0.481592  2 F  pz                14      0.390202  2 F  pz         
+    17      0.332256  2 F  py                20     -0.323956  3 H  s          
+     6      0.286395  1 C  s                 13      0.270437  2 F  py         
+     8      0.211252  1 C  py                 9      0.151243  1 C  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.110615D-01
-              MO Center= -3.3D-01,  8.4D-01, -4.1D-01, r^2= 2.9D+00
+ Vector   19  Occ=0.000000D+00  E= 1.238493D-01
+              MO Center= -1.6D-01,  1.9D-01, -3.3D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.028023  1 C  s                 22     -1.252401  4 H  s          
-    24     -1.249111  5 H  s                  9     -0.439839  1 C  pz         
-    20     -0.357594  3 H  s                  7     -0.233135  1 C  px         
-     8     -0.201680  1 C  py                17      0.176774  2 F  py         
-     1     -0.168526  1 C  s                 30      0.166779  6 Cl s          
+     9     -0.565159  1 C  pz                 8      0.515423  1 C  py         
+    36      0.450561  6 Cl py                 7     -0.409074  1 C  px         
+    37     -0.368303  6 Cl pz                34      0.319546  6 Cl s          
+     6     -0.301733  1 C  s                  4      0.241977  1 C  py         
+     5     -0.233525  1 C  pz                32      0.218219  6 Cl py         
 
- Vector   21  Occ=0.000000D+00  E= 3.578286D-01
-              MO Center= -3.4D-01,  8.6D-01, -4.0D-01, r^2= 2.6D+00
+ Vector   20  Occ=0.000000D+00  E= 2.563086D-01
+              MO Center= -4.3D-01,  3.9D-01, -6.5D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.438486  5 H  s                 22      1.413836  4 H  s          
-     7     -1.165266  1 C  px                 9      0.627561  1 C  pz         
-     3     -0.284118  1 C  px                 8     -0.159255  1 C  py         
-     5      0.154911  1 C  pz         
+     6      1.767145  1 C  s                 24     -1.210921  5 H  s          
+    22     -1.114820  4 H  s                  8     -0.334966  1 C  py         
 
- Vector   22  Occ=0.000000D+00  E= 3.880324D-01
-              MO Center=  3.0D-01,  1.0D+00,  6.6D-01, r^2= 2.3D+00
+ Vector   21  Occ=0.000000D+00  E= 3.853142D-01
+              MO Center= -3.3D-01,  3.7D-01, -8.1D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.853767  3 H  s                  9     -1.214154  1 C  pz         
-     6     -0.744302  1 C  s                 22     -0.626971  4 H  s          
-     7     -0.596431  1 C  px                24     -0.511368  5 H  s          
-     8     -0.386040  1 C  py                15      0.370099  2 F  s          
-    17     -0.316199  2 F  py                 5     -0.247929  1 C  pz         
+    22      2.094293  4 H  s                 24     -1.956293  5 H  s          
+     7     -1.521131  1 C  px                 9      1.193463  1 C  pz         
+     3     -0.249009  1 C  px                 5      0.181983  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.438597D-01
-              MO Center=  3.1D-01, -1.6D+00,  1.6D-01, r^2= 2.6D+00
+ Vector   22  Occ=0.000000D+00  E= 4.285976D-01
+              MO Center= -1.1D-01,  1.2D+00, -1.1D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.738611  6 Cl s                 34     -1.597536  6 Cl s          
-    26     -0.416389  6 Cl s                  6     -0.347913  1 C  s          
-     4     -0.253819  1 C  py                32     -0.225586  6 Cl py         
-    36      0.212069  6 Cl py                20      0.195663  3 H  s          
-     8      0.175354  1 C  py         
+    20      2.046415  3 H  s                  6     -1.482165  1 C  s          
+     8     -0.936521  1 C  py                 9     -0.679029  1 C  pz         
+     7     -0.255527  1 C  px                30     -0.238829  6 Cl s          
+    15     -0.234484  2 F  s                 18      0.227781  2 F  pz         
+     4     -0.214498  1 C  py                34      0.191076  6 Cl s          
 
- Vector   24  Occ=0.000000D+00  E= 8.655968D-01
-              MO Center=  2.7D-01, -1.3D+00,  1.9D-01, r^2= 2.9D+00
+ Vector   23  Occ=0.000000D+00  E= 7.310431D-01
+              MO Center=  5.6D-01, -1.2D+00,  8.0D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.939288  6 Cl px                35     -0.863561  6 Cl px         
-    33     -0.658758  6 Cl pz                37      0.605653  6 Cl pz         
-     7     -0.421217  1 C  px                 9      0.307635  1 C  pz         
-    27     -0.273352  6 Cl px                21      0.244688  4 H  s          
-    23     -0.212214  5 H  s                 29      0.191714  6 Cl pz         
+    30      1.654581  6 Cl s                 34     -1.591182  6 Cl s          
+    32     -0.400608  6 Cl py                26     -0.380807  6 Cl s          
+    36      0.316377  6 Cl py                20      0.293614  3 H  s          
+    33      0.250305  6 Cl pz                 6     -0.224317  1 C  s          
+    31      0.211663  6 Cl px                37     -0.195585  6 Cl pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.748128D-01
-              MO Center=  2.8D-01, -1.4D+00,  1.5D-01, r^2= 2.7D+00
+ Vector   24  Occ=0.000000D+00  E= 8.110736D-01
+              MO Center=  2.5D-01, -6.2D-01,  3.9D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.960349  6 Cl pz                37     -0.891911  6 Cl pz         
-    31      0.681324  6 Cl px                35     -0.631509  6 Cl px         
-     9     -0.495249  1 C  pz                 7     -0.321527  1 C  px         
-    29     -0.278773  6 Cl pz                20      0.259286  3 H  s          
-    19      0.199109  3 H  s                 27     -0.197849  6 Cl px         
+    33      0.768586  6 Cl pz                37     -0.708770  6 Cl pz         
+    32      0.636020  6 Cl py                36     -0.562265  6 Cl py         
+    31      0.434903  6 Cl px                35     -0.391560  6 Cl px         
+    19      0.242604  3 H  s                  9     -0.236355  1 C  pz         
+     5      0.234472  1 C  pz                29     -0.222751  6 Cl pz         
 
- Vector   26  Occ=0.000000D+00  E= 8.989042D-01
-              MO Center=  2.2D-01, -9.6D-01,  1.5D-01, r^2= 3.2D+00
+ Vector   25  Occ=0.000000D+00  E= 8.418693D-01
+              MO Center=  4.1D-01, -9.6D-01,  6.3D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.066899  6 Cl py                36     -0.959201  6 Cl py         
-     4     -0.467643  1 C  py                 8      0.356081  1 C  py         
-    28     -0.311203  6 Cl py                 6     -0.279974  1 C  s          
-    20      0.214495  3 H  s                 19      0.171490  3 H  s          
+    31      1.015425  6 Cl px                35     -0.997050  6 Cl px         
+    37      0.697573  6 Cl pz                33     -0.682702  6 Cl pz         
+    24     -0.338688  5 H  s                 27     -0.289454  6 Cl px         
+    22      0.212809  4 H  s                 29      0.194743  6 Cl pz         
+    36     -0.171437  6 Cl py                32      0.151828  6 Cl py         
 
- Vector   27  Occ=0.000000D+00  E= 9.588247D-01
-              MO Center= -1.4D-01,  9.5D-01, -9.8D-02, r^2= 2.7D+00
+ Vector   26  Occ=0.000000D+00  E= 8.806960D-01
+              MO Center=  1.3D-01, -3.3D-01,  2.1D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.255760  1 C  pz                 7      0.807430  1 C  px         
-     5     -0.636974  1 C  pz                19     -0.488001  3 H  s          
-     3     -0.435900  1 C  px                37     -0.335344  6 Cl pz         
-    33      0.328730  6 Cl pz                23      0.299762  5 H  s          
-    21      0.246578  4 H  s                 20     -0.209675  3 H  s          
+    36      1.189796  6 Cl py                34      1.011719  6 Cl s          
+    32     -0.897594  6 Cl py                 9     -0.727326  1 C  pz         
+    30     -0.711346  6 Cl s                  8      0.483344  1 C  py         
+    35     -0.485269  6 Cl px                37     -0.445300  6 Cl pz         
+     5      0.441018  1 C  pz                20     -0.356099  3 H  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.691877D-01
-              MO Center= -2.4D-02,  8.5D-01,  1.4D-01, r^2= 3.0D+00
+ Vector   27  Occ=0.000000D+00  E= 9.270961D-01
+              MO Center= -2.1D-01, -3.3D-02, -4.0D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.053675  1 C  px                 9     -0.727218  1 C  pz         
-     3     -0.611440  1 C  px                21     -0.475559  4 H  s          
-    23      0.438005  5 H  s                  5      0.409919  1 C  pz         
-    35     -0.396494  6 Cl px                31      0.384907  6 Cl px         
-    37      0.262110  6 Cl pz                33     -0.255316  6 Cl pz         
+     8      1.075751  1 C  py                37     -0.766440  6 Cl pz         
+    34      0.750433  6 Cl s                  4     -0.559076  1 C  py         
+    30     -0.535029  6 Cl s                 33      0.525501  6 Cl pz         
+    35     -0.522450  6 Cl px                19     -0.458560  3 H  s          
+     7      0.397803  1 C  px                22     -0.390020  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.048667D+00
+              MO Center= -3.3D-01,  5.0D-01, -5.7D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8     -0.748082  1 C  py                 4      0.687850  1 C  py         
+     7      0.561930  1 C  px                 3     -0.520830  1 C  px         
+     6     -0.522647  1 C  s                  5     -0.460596  1 C  pz         
+    32     -0.405679  6 Cl py                36      0.369348  6 Cl py         
+    30     -0.322281  6 Cl s                 33      0.311264  6 Cl pz         
 
 
  center of mass
  --------------
- x =   0.22942574 y =   0.22441789 z =   0.42601270
+ x =   0.38334515 y =   0.62146755 z =   1.11766390
 
  moments of inertia (a.u.)
  ------------------
-         896.680371111127          92.149028751084           1.405441630710
-          92.149028751084          28.466643977501         -36.700852284929
-           1.405441630710         -36.700852284929         901.286497015771
+         666.018530246001          31.997300680304         -33.346976939505
+          31.997300680304         153.895443541553        -104.011791411623
+         -33.346976939505        -104.011791411623         561.070152549240
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.23   1.99  0.38  1.51  1.05  1.30
-    2 F    9     9.46   1.98  0.44  2.44  1.55  3.04
-    3 H    1     0.76   0.50  0.25
-    4 H    1     0.78   0.47  0.31
-    5 H    1     0.79   0.47  0.31
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.13
+    1 C    6     6.75   1.99  0.39  1.51  1.19  1.67
+    2 F    9     9.85   1.98  0.42  2.47  1.58  3.39
+    3 H    1     0.69   0.45  0.24
+    4 H    1     0.63   0.46  0.17
+    5 H    1     0.61   0.45  0.16
+    6 Cl  17    17.47   2.00  1.96  5.91  1.09  2.96  0.92  2.63
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -151141,19 +102625,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.628077      0.000000      7.414953
-     1   0 1 0      1.887611      0.000000      9.225343
-     1   0 0 1     -0.692632      0.000000     14.049393
+     1   1 0 0     -1.036598      0.000000     11.824813
+     1   0 1 0     -2.547189      0.000000     22.073807
+     1   0 0 1     -3.413604      0.000000     35.246798
 
-     2   2 0 0    -20.507216      0.000000     12.691609
-     2   1 1 0      2.264054      0.000000    -43.061190
-     2   1 0 1     -0.089242      0.000000      2.696756
-     2   0 2 0    -39.415494      0.000000    430.944089
-     2   0 1 1     -0.521534      0.000000     19.946420
-     2   0 0 2    -20.416359      0.000000     14.665459
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -19.449165      0.000000     19.806890
+     2   1 1 0     -1.486325      0.000000     -8.827055
+     2   1 0 1     -2.616177      0.000000     29.518582
+     2   0 2 0    -40.855515      0.000000    272.893173
+     2   0 1 1    -10.911399      0.000000     69.226078
+     2   0 0 2    -26.465350      0.000000    106.545180
 
                               NWChem Gradients Module
                               -----------------------
@@ -151170,42 +102651,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.214025   2.239346   0.053130   -0.001443  -0.025924  -0.015434
-   2 F      -0.146711   4.969529   0.863113    0.019446   0.017630   0.038619
-   3 H       0.808222   1.737201   1.678153   -0.007363   0.036375  -0.002759
-   4 H       0.751431   1.783126  -1.724443    0.001623  -0.019778  -0.013827
-   5 H      -2.106559   1.379339  -0.040055   -0.011135  -0.021501  -0.007612
-   6 Cl      0.621553  -3.166833   0.355820   -0.001128   0.013197   0.001014
+   1 C      -0.608678   1.010170  -1.181484   -0.028050  -0.013876  -0.082350
+   2 F       0.460978   4.740517   2.728907    0.001327   0.001300   0.007291
+   3 H      -0.162116   2.616744  -0.086814   -0.025207  -0.027121  -0.028011
+   4 H       0.814740   0.947986  -2.521487    0.011639   0.020738   0.054610
+   5 H      -2.265135   0.711168  -0.134122    0.054977   0.018001   0.050454
+   6 Cl      0.761211  -1.819280   1.206939   -0.014687   0.000958  -0.001995
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     3
- neb: final energy  -595.73798684069607     
+ neb: final energy  -595.58286897209086     
  neb: running bead                     4
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.58577073    0.97565709   -1.12360024     2.000
+     2    1.08680776    6.07878447    3.34928591     1.720
+     3   -0.27163967    2.76425536    0.09314536     1.300
+     4    0.77668189    0.97334303   -2.67055701     1.300
+     5   -2.65064412    0.68875448   -0.75422492     1.300
+     6    0.99027870   -2.65104015    1.49963613     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     23,     0 )       0
+    2 (     31,     0 )       0
+    3 (     15,     0 )       0
+    4 (     12,     0 )       0
+    5 (     16,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      125
+ molecular surface =    117.421 angstrom**2
+ molecular volume  =     71.580 angstrom**3
+ G(cav/disp)       =      1.447 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -151214,31 +102721,436 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     329.7s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     329.8s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5741258775  5.14D-02  1.89D-02    329.8
+                 2     -595.5743482228  1.43D-03  6.73D-04    329.9
+                 3     -595.5743487446  2.01D-04  1.34D-04    330.1
+                 4     -595.5743487568  4.25D-05  3.45D-05    330.4
+                 5     -595.5743487559  1.04D-05  8.99D-06    330.6
+                 6     -595.5743487576  2.72D-06  2.37D-06    330.7
+                 7     -595.5743487501  7.23D-07  6.35D-07    330.8
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5743487501
+ (electrostatic) solvation energy =       595.5743487501 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.574348750062
+      One-electron energy =   -978.061298269545
+      Two-electron energy =    307.123074324110
+ Nuclear repulsion energy =     69.035204612450
+             COSMO energy =      6.328670582923
+
+        Time for solution =      1.1s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0505
+    2  -25.7710
+    3  -11.3174
+    4  -10.4383
+    5   -7.9015
+    6   -7.8999
+    7   -7.8999
+    8   -1.2083
+    9   -1.0148
+   10   -0.9545
+   11   -0.6723
+   12   -0.5785
+   13   -0.4213
+   14   -0.4155
+   15   -0.4146
+   16   -0.3186
+   17   -0.3185
+   18   -0.3122
+   19    0.0371
+   20    0.2466
+   21    0.2994
+   22    0.3402
+   23    0.7147
+   24    0.7964
+   25    0.8148
+   26    0.8747
+   27    0.9393
+   28    1.0013
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.208258D+00
+              MO Center=  5.8D-01,  3.2D+00,  1.8D+00, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.840096  2 F  s                 10     -0.254257  2 F  s          
+    11      0.226349  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.014837D+00
+              MO Center=  3.2D-01, -9.1D-01,  4.6D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.503921  6 Cl s                 34      0.458360  6 Cl s          
+    26     -0.407515  6 Cl s                  6      0.298787  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.544904D-01
+              MO Center= -1.3D-01,  1.7D-01, -2.8D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.554269  1 C  s                 34     -0.290513  6 Cl s          
+    30     -0.277358  6 Cl s                 26      0.232400  6 Cl s          
+     2      0.204654  1 C  s                  1     -0.186167  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.723478D-01
+              MO Center= -3.2D-01,  4.9D-01, -7.4D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.344827  1 C  px                 7      0.283720  1 C  px         
+    21      0.238706  4 H  s                  5     -0.233369  1 C  pz         
+    23     -0.202714  5 H  s                  9     -0.190035  1 C  pz         
+
+ Vector   12  Occ=2.000000D+00  E=-5.785306D-01
+              MO Center= -3.4D-01,  7.2D-01, -4.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.293166  1 C  py                19      0.250540  3 H  s          
+     8      0.247771  1 C  py                 5      0.237227  1 C  pz         
+    20      0.208680  3 H  s                  9      0.194636  1 C  pz         
+     3      0.165114  1 C  px         
+
+ Vector   13  Occ=2.000000D+00  E=-4.212716D-01
+              MO Center=  3.9D-01, -1.1D+00,  5.8D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.440687  6 Cl py                36      0.428103  6 Cl py         
+    33     -0.224192  6 Cl pz                37     -0.217792  6 Cl pz         
+    28     -0.209640  6 Cl py         
+
+ Vector   14  Occ=2.000000D+00  E=-4.155282D-01
+              MO Center=  5.2D-01, -1.4D+00,  7.9D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.475042  6 Cl px                35      0.454009  6 Cl px         
+    33     -0.332630  6 Cl pz                37     -0.317607  6 Cl pz         
+    27     -0.222600  6 Cl px                29      0.155849  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.145757D-01
+              MO Center=  5.1D-01, -1.4D+00,  7.8D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.390269  6 Cl pz                37      0.373345  6 Cl pz         
+    32      0.305173  6 Cl py                31      0.298833  6 Cl px         
+    36      0.289979  6 Cl py                35      0.285903  6 Cl px         
+    29     -0.183085  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.185731D-01
+              MO Center=  5.8D-01,  3.2D+00,  1.8D+00, r^2= 4.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.618527  2 F  px                12      0.483225  2 F  px         
+    18     -0.150375  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.185036D-01
+              MO Center=  5.8D-01,  3.2D+00,  1.8D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.461924  2 F  py                18     -0.455724  2 F  pz         
+    13      0.360911  2 F  py                14     -0.356027  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.122145D-01
+              MO Center=  5.6D-01,  3.2D+00,  1.7D+00, r^2= 6.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.430924  2 F  py                18      0.430049  2 F  pz         
+    13      0.334662  2 F  py                14      0.333828  2 F  pz         
+    20     -0.230204  3 H  s                 16      0.193404  2 F  px         
+     6      0.168713  1 C  s                 12      0.150250  2 F  px         
+
+ Vector   19  Occ=0.000000D+00  E= 3.709757D-02
+              MO Center= -1.2D-01,  1.1D-01, -2.9D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.492589  1 C  py                 9     -0.416483  1 C  pz         
+     6     -0.329608  1 C  s                 36      0.300887  6 Cl py         
+     4      0.283688  1 C  py                 7     -0.268879  1 C  px         
+     5     -0.238423  1 C  pz                37     -0.211184  6 Cl pz         
+    32      0.209174  6 Cl py                 3     -0.153590  1 C  px         
+
+ Vector   20  Occ=0.000000D+00  E= 2.466219D-01
+              MO Center= -6.0D-01,  4.5D-01, -8.2D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.685248  1 C  s                 24     -1.227318  5 H  s          
+    22     -1.082462  4 H  s                  9     -0.381767  1 C  pz         
+     7     -0.302911  1 C  px                20     -0.153591  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 2.993756D-01
+              MO Center= -1.6D-01,  1.3D+00, -2.3D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.709179  3 H  s                  6     -0.953239  1 C  s          
+     8     -0.847951  1 C  py                 9     -0.525606  1 C  pz         
+     7     -0.315541  1 C  px                 4     -0.239554  1 C  py         
+    24     -0.200604  5 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 3.402458D-01
+              MO Center= -3.9D-01,  4.4D-01, -1.1D+00, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.744999  4 H  s                 24     -1.503763  5 H  s          
+     7     -1.316976  1 C  px                 9      0.871550  1 C  pz         
+     3     -0.277029  1 C  px                20     -0.217581  3 H  s          
+     5      0.179710  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.146759D-01
+              MO Center=  5.7D-01, -1.6D+00,  8.6D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.756543  6 Cl s                 34     -1.642359  6 Cl s          
+    26     -0.412638  6 Cl s                 32     -0.246126  6 Cl py         
+    36      0.213721  6 Cl py                 4     -0.171943  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 7.963861D-01
+              MO Center=  2.3D-01, -7.8D-01,  3.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.782791  6 Cl pz                37     -0.710730  6 Cl pz         
+    32      0.521440  6 Cl py                36     -0.461310  6 Cl py         
+     9     -0.406169  1 C  pz                31      0.353856  6 Cl px         
+     5      0.342208  1 C  pz                35     -0.322196  6 Cl px         
+     8     -0.281863  1 C  py                19      0.257387  3 H  s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.147875D-01
+              MO Center=  4.5D-01, -1.2D+00,  6.5D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.018305  6 Cl px                35     -0.935821  6 Cl px         
+    33     -0.544708  6 Cl pz                37      0.506550  6 Cl pz         
+     7     -0.471966  1 C  px                27     -0.295341  6 Cl px         
+     9      0.281977  1 C  pz                21      0.203219  4 H  s          
+    24     -0.195661  5 H  s                  3      0.186036  1 C  px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.747119D-01
+              MO Center=  1.9D-01, -7.5D-01,  2.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -1.070765  6 Cl py                32      1.016449  6 Cl py         
+     9      0.482396  1 C  pz                21      0.381946  4 H  s          
+    34     -0.383837  6 Cl s                 23      0.351146  5 H  s          
+    30      0.324958  6 Cl s                 28     -0.287991  6 Cl py         
+    35      0.272047  6 Cl px                 5     -0.254405  1 C  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.393422D-01
+              MO Center=  1.5D-02, -4.0D-01, -9.3D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.737979  6 Cl pz                33     -0.694255  6 Cl pz         
+     8     -0.634347  1 C  py                 9     -0.553693  1 C  pz         
+     5      0.518861  1 C  pz                35      0.479734  6 Cl px         
+    31     -0.448285  6 Cl px                 7     -0.424625  1 C  px         
+    19      0.376878  3 H  s                  3      0.372854  1 C  px         
+
+ Vector   28  Occ=0.000000D+00  E= 1.001276D+00
+              MO Center= -2.5D-01,  5.3D-01, -5.8D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.015402  1 C  py                 4     -0.830966  1 C  py         
+     9     -0.586407  1 C  pz                 5      0.497112  1 C  pz         
+     7      0.426916  1 C  px                19     -0.329688  3 H  s          
+     6      0.317801  1 C  s                 21     -0.318579  4 H  s          
+    32      0.313496  6 Cl py                34      0.288076  6 Cl s          
+
+
+ center of mass
+ --------------
+ x =   0.66798654 y =   0.56460094 z =   1.43831964
+
+ moments of inertia (a.u.)
+ ------------------
+        1118.301831699286           1.002754359341         -62.597709968499
+           1.002754359341         209.783292770010        -175.713082550795
+         -62.597709968499        -175.713082550795         984.176367375158
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.41   1.99  0.41  1.38  1.16  1.48
+    2 F    9     9.95   1.98  0.41  2.48  1.60  3.48
+    3 H    1     0.71   0.42  0.28
+    4 H    1     0.64   0.45  0.19
+    5 H    1     0.64   0.43  0.21
+    6 Cl  17    17.65   2.00  1.96  5.91  1.08  2.92  0.95  2.84
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -2.138725      0.000000     20.955781
+     1   0 1 0     -3.258142      0.000000     19.921673
+     1   0 0 1     -4.913422      0.000000     45.564149
+
+     2   2 0 0    -20.153560      0.000000     37.063143
+     2   1 1 0     -5.286877      0.000000      9.579050
+     2   1 0 1     -4.605140      0.000000     61.854990
+     2   0 2 0    -58.384671      0.000000    466.815149
+     2   0 1 1    -18.022318      0.000000    106.212302
+     2   0 0 2    -30.674074      0.000000    154.475161
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.585771   0.975657  -1.123600    0.007134  -0.060014  -0.064331
+   2 F       1.086808   6.078784   3.349286    0.004831   0.010201   0.011114
+   3 H      -0.271640   2.764255   0.093145   -0.016675   0.037537   0.004722
+   4 H       0.776682   0.973343  -2.670557    0.021613   0.023888  -0.003399
+   5 H      -2.650644   0.688754  -0.754225   -0.029907   0.023851   0.028559
+   6 Cl      0.990279  -2.651040   1.499636    0.013004  -0.035462   0.023336
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     4
+ neb: final energy  -595.57434875006163     
+ neb: running bead                     5
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.19657521    1.99896152    0.03264306     2.000
-     2    0.11227432    5.05942473    1.32408288     1.720
-     3    0.81336314    1.85855919    1.70876997     1.300
-     4    0.77190071    1.74964187   -1.76452944     1.300
-     5   -2.14401715    1.34402467   -0.04661975     1.300
-     6    0.60307271   -3.02690297    0.34436503     2.050
+     1   -0.54007944    0.92783903   -1.04469046     2.000
+     2    1.03492737    7.48523713    3.49671966     1.720
+     3   -0.03164121    2.96803861    0.40304763     1.300
+     4    0.75072112    0.98379861   -2.69170601     1.300
+     5   -2.69359196    0.38324466   -1.91887727     1.300
+     6    1.00190904   -3.07406235    1.48757826     2.050
  number of segments per atom =         32
- number of   points per atom =        640
+ number of   points per atom =         32
  atom (   nspa,  nppa )
  ----------------------
-    1 (     19,   165 )     165
-    2 (     24,   384 )     384
-    3 (      8,   108 )     108
-    4 (     10,   152 )     152
-    5 (     14,   145 )     145
-    6 (     28,   489 )     489
- number of -cosmo- surface points =      103
- molecular surface =     89.054 angstrom**2
- molecular volume  =     54.824 angstrom**3
- G(cav/disp)       =      1.305 kcal/mol
+    1 (     20,     0 )       0
+    2 (     32,     0 )       0
+    3 (     17,     0 )       0
+    4 (     15,     0 )       0
+    5 (     17,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      129
+ molecular surface =    128.094 angstrom**2
+ molecular volume  =     77.234 angstrom**3
+ G(cav/disp)       =      1.500 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
  ...... end of -cosmo- initialization ......
 
 
@@ -151296,288 +103208,275 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.939D+04 #integrals = 1.751D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6870056676  1.05D-02  3.25D-03    324.8
-                 2     -595.6870160871  2.25D-04  1.06D-04    324.9
-                 3     -595.6870161754  3.43D-05  1.31D-05    325.0
-                 4     -595.6870163402  5.80D-06  2.02D-06    325.1
-                 5     -595.6870163705  1.19D-06  5.76D-07    325.1
-                 6     -595.6870163305  3.83D-07  1.80D-07    325.2
+                 1     -595.5113739605  4.25D-02  1.43D-02    331.1
+                 2     -595.5115574463  3.40D-03  2.48D-03    331.2
+                 3     -595.5115629315  9.62D-04  7.02D-04    331.4
+                 4     -595.5115633853  2.83D-04  2.07D-04    331.6
+                 5     -595.5115634236  8.30D-05  6.07D-05    331.9
+                 6     -595.5115634319  2.44D-05  1.78D-05    332.1
+                 7     -595.5115634240  7.15D-06  5.23D-06    332.3
+                 8     -595.5115634226  2.10D-06  1.54D-06    332.4
+                 9     -595.5115634253  6.29D-07  4.64D-07    332.6
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6870163305
- (electrostatic) solvation energy =       595.6870163305 (******** kcal/mol)
+                 sol phase energy =      -595.5115634253
+ (electrostatic) solvation energy =       595.5115634253 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.687016330511
-      One-electron energy =  -1002.659753664994
-      Two-electron energy =    319.126767614187
- Nuclear repulsion energy =     81.259814914198
-             COSMO energy =      6.586154806099
+         Total SCF energy =   -595.511563425344
+      One-electron energy =   -963.112932608797
+      Two-electron energy =    299.806957791274
+ Nuclear repulsion energy =     61.838537506995
+             COSMO energy =      5.955873885184
 
-        Time for solution =      0.5s
+        Time for solution =      1.5s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9776
-    2  -26.0233
-    3  -11.2423
-    4  -10.3667
-    5   -7.8296
-    6   -7.8293
-    7   -7.8293
-    8   -1.4156
-    9   -0.9626
-   10   -0.9207
-   11   -0.6387
-   12   -0.6010
-   13   -0.5054
-   14   -0.4980
-   15   -0.4721
-   16   -0.3674
-   17   -0.3670
-   18   -0.3564
-   19    0.1994
-   20    0.3004
-   21    0.3514
-   22    0.3710
-   23    0.7420
-   24    0.8563
-   25    0.8625
-   26    0.9192
-   27    0.9573
-   28    0.9603
+    1 -104.0482
+    2  -25.7532
+    3  -11.3532
+    4  -10.4356
+    5   -7.8988
+    6   -7.8974
+    7   -7.8974
+    8   -1.1980
+    9   -1.0031
+   10   -0.9325
+   11   -0.5939
+   12   -0.5780
+   13   -0.4148
+   14   -0.4131
+   15   -0.4126
+   16   -0.3072
+   17   -0.3072
+   18   -0.3053
+   19    0.0102
+   20    0.1903
+   21    0.2614
+   22    0.2963
+   23    0.7115
+   24    0.7998
+   25    0.8167
+   26    0.8878
+   27    0.9386
+   28    1.0112
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.415563D+00
-              MO Center=  5.6D-02,  2.6D+00,  6.8D-01, r^2= 4.1D-01
+ Vector    8  Occ=2.000000D+00  E=-1.197997D+00
+              MO Center=  5.5D-01,  4.0D+00,  1.9D+00, r^2= 3.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.797597  2 F  s                 10     -0.249829  2 F  s          
-    11      0.237498  2 F  s          
+    15      0.842631  2 F  s                 10     -0.254355  2 F  s          
+    11      0.224857  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-9.625559D-01
-              MO Center=  1.7D-01, -6.5D-01,  1.3D-01, r^2= 2.5D+00
+ Vector    9  Occ=2.000000D+00  E=-1.003120D+00
+              MO Center=  4.6D-01, -1.4D+00,  6.4D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.443997  6 Cl s                 34      0.436177  6 Cl s          
-    26     -0.369064  6 Cl s                  6      0.341328  1 C  s          
+    30      0.549142  6 Cl s                 34      0.511620  6 Cl s          
+    26     -0.446558  6 Cl s                  6      0.185093  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.207330D-01
-              MO Center=  6.0D-02,  1.0D-01,  9.6D-02, r^2= 2.9D+00
+ Vector   10  Occ=2.000000D+00  E=-9.324511D-01
+              MO Center= -1.7D-01,  3.6D-01, -6.2D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.489078  1 C  s                 34     -0.360874  6 Cl s          
-    30     -0.331789  6 Cl s                 26      0.283330  6 Cl s          
-     2      0.182500  1 C  s                  1     -0.168665  1 C  s          
-    15     -0.154590  2 F  s          
+     6      0.612336  1 C  s                  2      0.216646  1 C  s          
+     1     -0.200585  1 C  s                 34     -0.182782  6 Cl s          
+    30     -0.170995  6 Cl s                 21      0.162843  4 H  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.387155D-01
-              MO Center= -1.6D-02,  1.3D+00,  2.4D-01, r^2= 1.5D+00
+ Vector   11  Occ=2.000000D+00  E=-5.938591D-01
+              MO Center= -4.9D-01,  4.1D-01, -7.9D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.315406  1 C  pz                 9      0.233663  1 C  pz         
-    19      0.222496  3 H  s                 17     -0.206863  2 F  py         
-    13     -0.183469  2 F  py                 3      0.181338  1 C  px         
-    20      0.150990  3 H  s          
+     3      0.382811  1 C  px                 7      0.319055  1 C  px         
+    21      0.212974  4 H  s                 23     -0.213285  5 H  s          
+    24     -0.192161  5 H  s                 22      0.165881  4 H  s          
 
- Vector   12  Occ=2.000000D+00  E=-6.010410D-01
-              MO Center= -1.7D-01,  1.2D+00, -6.9D-02, r^2= 1.5D+00
+ Vector   12  Occ=2.000000D+00  E=-5.779536D-01
+              MO Center= -2.1D-01,  8.2D-01, -3.4D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.315816  1 C  px                 7      0.266146  1 C  px         
-    21      0.206241  4 H  s                 23     -0.205556  5 H  s          
-     5     -0.186401  1 C  pz                16      0.173390  2 F  px         
-    12      0.158567  2 F  px                 9     -0.157400  1 C  pz         
+     5      0.314202  1 C  pz                 9      0.282193  1 C  pz         
+    19      0.227479  3 H  s                 20      0.223261  3 H  s          
+     4      0.221498  1 C  py                 8      0.213703  1 C  py         
 
- Vector   13  Occ=2.000000D+00  E=-5.054086D-01
-              MO Center=  4.5D-02,  2.4D+00,  6.1D-01, r^2= 1.1D+00
+ Vector   13  Occ=2.000000D+00  E=-4.147915D-01
+              MO Center=  4.3D-01, -1.4D+00,  6.3D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.492655  2 F  pz                14      0.419389  2 F  pz         
-    16      0.266068  2 F  px                12      0.226883  2 F  px         
-     8     -0.159595  1 C  py         
+    33      0.423197  6 Cl pz                37      0.413560  6 Cl pz         
+    32     -0.296735  6 Cl py                36     -0.296191  6 Cl py         
+    29     -0.200361  6 Cl pz         
 
- Vector   14  Occ=2.000000D+00  E=-4.979951D-01
-              MO Center=  1.1D-02,  2.4D+00,  5.6D-01, r^2= 1.1D+00
+ Vector   14  Occ=2.000000D+00  E=-4.130921D-01
+              MO Center=  5.2D-01, -1.6D+00,  7.7D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.503558  2 F  px                12      0.428626  2 F  px         
-    18     -0.284041  2 F  pz                14     -0.241660  2 F  pz         
+    31      0.562784  6 Cl px                35      0.540511  6 Cl px         
+    27     -0.264095  6 Cl px         
 
- Vector   15  Occ=2.000000D+00  E=-4.720717D-01
-              MO Center=  7.5D-02,  1.9D+00,  5.4D-01, r^2= 2.2D+00
+ Vector   15  Occ=2.000000D+00  E=-4.126278D-01
+              MO Center=  5.1D-01, -1.6D+00,  7.5D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.479688  2 F  py                13      0.398688  2 F  py         
-     8     -0.175596  1 C  py                 5      0.155521  1 C  pz         
-     4     -0.150701  1 C  py         
+    32      0.423840  6 Cl py                36      0.410371  6 Cl py         
+    33      0.370529  6 Cl pz                37      0.352483  6 Cl pz         
+    28     -0.199836  6 Cl py                29     -0.173031  6 Cl pz         
 
- Vector   16  Occ=2.000000D+00  E=-3.673670D-01
-              MO Center=  3.2D-01, -1.6D+00,  1.8D-01, r^2= 1.3D+00
+ Vector   16  Occ=2.000000D+00  E=-3.072392D-01
+              MO Center=  5.5D-01,  4.0D+00,  1.9D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.510757  6 Cl pz                33      0.486024  6 Cl pz         
-    35      0.272895  6 Cl px                31      0.259508  6 Cl px         
-    29     -0.232373  6 Cl pz         
+    16      0.602385  2 F  px                12      0.466804  2 F  px         
+    17     -0.212703  2 F  py                13     -0.164896  2 F  py         
 
- Vector   17  Occ=2.000000D+00  E=-3.669515D-01
-              MO Center=  3.2D-01, -1.6D+00,  1.8D-01, r^2= 1.3D+00
+ Vector   17  Occ=2.000000D+00  E=-3.072165D-01
+              MO Center=  5.5D-01,  4.0D+00,  1.9D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.511431  6 Cl px                31      0.487094  6 Cl px         
-    37     -0.268723  6 Cl pz                33     -0.255956  6 Cl pz         
-    27     -0.232810  6 Cl px         
+    18      0.535439  2 F  pz                14      0.414914  2 F  pz         
+    17     -0.299577  2 F  py                13     -0.232225  2 F  py         
+    16     -0.218467  2 F  px                12     -0.169322  2 F  px         
 
- Vector   18  Occ=2.000000D+00  E=-3.564430D-01
-              MO Center=  3.0D-01, -1.2D+00,  2.3D-01, r^2= 2.6D+00
+ Vector   18  Occ=2.000000D+00  E=-3.052981D-01
+              MO Center=  5.4D-01,  3.9D+00,  1.8D+00, r^2= 5.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.563728  6 Cl py                32      0.529954  6 Cl py         
-    28     -0.253283  6 Cl py                17     -0.180368  2 F  py         
+    17      0.536115  2 F  py                13      0.413831  2 F  py         
+    18      0.347295  2 F  pz                14      0.267967  2 F  pz         
 
- Vector   19  Occ=0.000000D+00  E= 1.993537D-01
-              MO Center= -8.9D-02,  1.4D+00,  1.1D-01, r^2= 1.8D+00
+ Vector   19  Occ=0.000000D+00  E= 1.018311D-02
+              MO Center= -1.2D-01,  5.5D-02, -2.4D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.709356  1 C  py                 4      0.412892  1 C  py         
-    17      0.361560  2 F  py                15     -0.307057  2 F  s          
-    20      0.248313  3 H  s                 13      0.228687  2 F  py         
-    18      0.201455  2 F  pz                 7     -0.160908  1 C  px         
-    36      0.152111  6 Cl py         
+     8     -0.482416  1 C  py                 6      0.444162  1 C  s          
+     9      0.344125  1 C  pz                 4     -0.299712  1 C  py         
+    36     -0.274094  6 Cl py                 5      0.218209  1 C  pz         
+    32     -0.208770  6 Cl py                37      0.170063  6 Cl pz         
+     7      0.165313  1 C  px                20     -0.156737  3 H  s          
 
- Vector   20  Occ=0.000000D+00  E= 3.003694D-01
-              MO Center= -2.3D-01,  8.1D-01, -2.6D-01, r^2= 3.1D+00
+ Vector   20  Occ=0.000000D+00  E= 1.903020D-01
+              MO Center= -4.3D-01,  1.0D+00, -2.6D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.157023  1 C  s                 22     -1.206867  4 H  s          
-    24     -1.212613  5 H  s                 20     -0.766038  3 H  s          
-     8     -0.353994  1 C  py                 9     -0.242458  1 C  pz         
-     1     -0.161534  1 C  s          
+     6      1.172428  1 C  s                 20     -1.049303  3 H  s          
+    24     -0.743568  5 H  s                  8      0.502570  1 C  py         
+     7     -0.282061  1 C  px                22     -0.217549  4 H  s          
+     4      0.195226  1 C  py         
 
- Vector   21  Occ=0.000000D+00  E= 3.513591D-01
-              MO Center= -3.4D-01,  8.3D-01, -4.5D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 2.613501D-01
+              MO Center= -8.8D-01,  5.9D-01, -6.4D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.470880  4 H  s                 24     -1.464456  5 H  s          
-     7     -1.173785  1 C  px                 9      0.695469  1 C  pz         
-     3     -0.270435  1 C  px                 5      0.160333  1 C  pz         
-     8     -0.158306  1 C  py         
+    24      1.321532  5 H  s                 20     -0.845877  3 H  s          
+     7      0.744728  1 C  px                 9      0.600552  1 C  pz         
+     8      0.547354  1 C  py                 6     -0.396052  1 C  s          
+     3      0.236371  1 C  px                 5      0.187489  1 C  pz         
+     4      0.179319  1 C  py         
 
- Vector   22  Occ=0.000000D+00  E= 3.709774D-01
-              MO Center=  3.2D-01,  9.5D-01,  7.2D-01, r^2= 2.5D+00
+ Vector   22  Occ=0.000000D+00  E= 2.962876D-01
+              MO Center=  3.4D-01,  5.1D-01, -1.4D+00, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.084143  3 H  s                  9     -1.328979  1 C  pz         
-     7     -0.761648  1 C  px                24     -0.706435  5 H  s          
-    22     -0.698237  4 H  s                  6     -0.541298  1 C  s          
-     5     -0.237309  1 C  pz                 8     -0.189935  1 C  py         
+    22      1.895489  4 H  s                  6     -1.078832  1 C  s          
+     9      0.829489  1 C  pz                 7     -0.764574  1 C  px         
+     5      0.206362  1 C  pz                 3     -0.198613  1 C  px         
+    24     -0.174331  5 H  s          
 
- Vector   23  Occ=0.000000D+00  E= 7.419681D-01
-              MO Center=  3.3D-01, -1.7D+00,  1.8D-01, r^2= 2.3D+00
+ Vector   23  Occ=0.000000D+00  E= 7.114723D-01
+              MO Center=  5.8D-01, -1.7D+00,  8.5D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.747235  6 Cl s                 34     -1.599728  6 Cl s          
-    26     -0.419297  6 Cl s                  6     -0.274586  1 C  s          
-    32     -0.261741  6 Cl py                36      0.253160  6 Cl py         
-     4     -0.205217  1 C  py         
+    30      1.765458  6 Cl s                 34     -1.641585  6 Cl s          
+    26     -0.416664  6 Cl s                 32     -0.210683  6 Cl py         
+    36      0.193646  6 Cl py                 4     -0.180182  1 C  py         
 
- Vector   24  Occ=0.000000D+00  E= 8.563006D-01
-              MO Center=  2.4D-01, -1.1D+00,  1.8D-01, r^2= 3.0D+00
+ Vector   24  Occ=0.000000D+00  E= 7.998201D-01
+              MO Center=  2.9D-01, -1.0D+00,  4.3D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.874672  6 Cl px                35     -0.794420  6 Cl px         
-    33     -0.675342  6 Cl pz                37      0.613746  6 Cl pz         
-     7     -0.486184  1 C  px                 9      0.396440  1 C  pz         
-    21      0.278659  4 H  s                 27     -0.255191  6 Cl px         
-    23     -0.234654  5 H  s                  3      0.215077  1 C  px         
+    31      0.807968  6 Cl px                35     -0.733549  6 Cl px         
+    33     -0.660078  6 Cl pz                37      0.602149  6 Cl pz         
+     7     -0.431626  1 C  px                 9      0.394586  1 C  pz         
+     3      0.321580  1 C  px                21      0.310755  4 H  s          
+     5     -0.269771  1 C  pz                27     -0.235273  6 Cl px         
 
- Vector   25  Occ=0.000000D+00  E= 8.625189D-01
-              MO Center=  2.2D-01, -1.1D+00,  8.9D-02, r^2= 2.9D+00
+ Vector   25  Occ=0.000000D+00  E= 8.166915D-01
+              MO Center=  4.6D-01, -1.4D+00,  6.6D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.896650  6 Cl pz                37     -0.821344  6 Cl pz         
-    31      0.673900  6 Cl px                35     -0.617579  6 Cl px         
-     9     -0.613177  1 C  pz                 7     -0.441863  1 C  px         
-    20      0.297511  3 H  s                 19      0.260416  3 H  s          
-    29     -0.261086  6 Cl pz                 5      0.207680  1 C  pz         
+    33      0.722198  6 Cl pz                37     -0.673557  6 Cl pz         
+    32      0.668216  6 Cl py                31      0.640885  6 Cl px         
+    36     -0.619597  6 Cl py                35     -0.597706  6 Cl px         
+     9     -0.210116  1 C  pz                29     -0.209041  6 Cl pz         
+    28     -0.193515  6 Cl py                27     -0.185494  6 Cl px         
 
- Vector   26  Occ=0.000000D+00  E= 9.192027D-01
-              MO Center=  2.5D-01, -1.1D+00,  1.6D-01, r^2= 2.6D+00
+ Vector   26  Occ=0.000000D+00  E= 8.878265D-01
+              MO Center=  4.0D-01, -1.3D+00,  5.6D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.134531  6 Cl py                36     -1.057688  6 Cl py         
-    28     -0.327909  6 Cl py                 4     -0.278149  1 C  py         
-     6     -0.218491  1 C  s                 19      0.208627  3 H  s          
-    21      0.191682  4 H  s                 23      0.189921  5 H  s          
-    30      0.186717  6 Cl s                 31     -0.186252  6 Cl px         
+    32      0.967602  6 Cl py                36     -0.951984  6 Cl py         
+    33     -0.525302  6 Cl pz                37      0.513194  6 Cl pz         
+    31     -0.397430  6 Cl px                35      0.392082  6 Cl px         
+    34     -0.281804  6 Cl s                 28     -0.276949  6 Cl py         
+    30      0.278021  6 Cl s                  4     -0.202868  1 C  py         
 
- Vector   27  Occ=0.000000D+00  E= 9.572674D-01
-              MO Center= -5.6D-02,  6.3D-01, -1.5D-01, r^2= 3.1D+00
+ Vector   27  Occ=0.000000D+00  E= 9.385642D-01
+              MO Center= -1.5D-01, -1.1D-01, -4.3D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.047795  1 C  px                 9      1.015428  1 C  pz         
-     3     -0.566297  1 C  px                 5     -0.499285  1 C  pz         
-    23      0.398431  5 H  s                 19     -0.394530  3 H  s          
-    35     -0.389261  6 Cl px                31      0.376011  6 Cl px         
-    37     -0.353514  6 Cl pz                33      0.338893  6 Cl pz         
+     9     -0.873780  1 C  pz                 7      0.866344  1 C  px         
+     5      0.552176  1 C  pz                35     -0.535554  6 Cl px         
+     3     -0.523732  1 C  px                31      0.491500  6 Cl px         
+    21     -0.466984  4 H  s                 37      0.462348  6 Cl pz         
+    33     -0.445040  6 Cl pz                 6      0.252133  1 C  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.603016D-01
-              MO Center= -5.1D-02,  5.8D-01,  1.7D-01, r^2= 3.3D+00
+ Vector   28  Occ=0.000000D+00  E= 1.011167D+00
+              MO Center= -3.4D-01,  7.0D-01, -6.4D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.001632  1 C  pz                 7     -0.816502  1 C  px         
-     5     -0.537942  1 C  pz                21      0.498660  4 H  s          
-     3      0.463045  1 C  px                37     -0.429815  6 Cl pz         
-    33      0.410848  6 Cl pz                35      0.409941  6 Cl px         
-    31     -0.389031  6 Cl px                23     -0.326986  5 H  s          
+     9      0.727632  1 C  pz                 7      0.655905  1 C  px         
+     4      0.631320  1 C  py                 8     -0.628206  1 C  py         
+     3     -0.547542  1 C  px                34     -0.512922  6 Cl s          
+     5     -0.503588  1 C  pz                23      0.397956  5 H  s          
+    30      0.384542  6 Cl s                 36     -0.319049  6 Cl py         
 
 
  center of mass
  --------------
- x =   0.29423902 y =   0.27905452 z =   0.54334900
+ x =   0.67004159 y =   0.72783952 z =   1.47373773
 
  moments of inertia (a.u.)
  ------------------
-         880.853576335053          63.441336679122           0.891552811142
-          63.441336679122          36.530682082054         -81.170499867681
-           0.891552811142         -81.170499867681         871.019430158903
+        1562.800717126087           0.576737056775         -62.674939343389
+           0.576737056775         219.967376558984        -249.511985360482
+         -62.674939343389        -249.511985360482        1414.551054028952
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.32   1.99  0.41  1.45  1.10  1.38
-    2 F    9     9.52   1.98  0.44  2.43  1.56  3.11
-    3 H    1     0.71   0.49  0.22
-    4 H    1     0.75   0.47  0.28
-    5 H    1     0.75   0.47  0.28
-    6 Cl  17    17.95   2.00  1.96  5.91  1.05  2.94  0.99  3.11
+    1 C    6     6.34   1.99  0.39  1.27  1.21  1.48
+    2 F    9     9.99   1.98  0.41  2.48  1.61  3.50
+    3 H    1     0.67   0.32  0.34
+    4 H    1     0.67   0.45  0.21
+    5 H    1     0.66   0.37  0.30
+    6 Cl  17    17.68   2.00  1.96  5.91  1.08  2.91  0.95  2.87
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -151586,19 +103485,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.733816      0.000000      9.524500
-     1   0 1 0      1.204805      0.000000     11.023467
-     1   0 0 1     -1.018977      0.000000     17.864431
+     1   1 0 0     -2.119445      0.000000     21.131811
+     1   0 1 0     -4.392947      0.000000     25.010190
+     1   0 0 1     -5.387394      0.000000     46.283629
 
-     2   2 0 0    -20.162124      0.000000     12.382344
-     2   1 1 0      1.576924      0.000000    -28.297189
-     2   1 0 1     -0.199722      0.000000      4.957718
-     2   0 2 0    -41.483914      0.000000    418.433389
-     2   0 1 1     -2.260854      0.000000     42.989178
-     2   0 0 2    -20.675709      0.000000     23.836769
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -20.537246      0.000000     36.274777
+     2   1 1 0     -5.734713      0.000000     13.966967
+     2   1 0 1     -3.491436      0.000000     64.427260
+     2   0 2 0    -79.335355      0.000000    679.995884
+     2   0 1 1    -23.520946      0.000000    149.821478
+     2   0 0 2    -31.456149      0.000000    165.300637
 
                               NWChem Gradients Module
                               -----------------------
@@ -151615,491 +103511,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.196575   1.998962   0.032643   -0.004313  -0.052022  -0.020223
-   2 F       0.112274   5.059425   1.324083    0.023573   0.030006   0.048252
-   3 H       0.813363   1.858559   1.708770   -0.010303   0.042570  -0.007624
-   4 H       0.771901   1.749642  -1.764529    0.000922  -0.017593  -0.013685
-   5 H      -2.144017   1.344025  -0.046620   -0.008834  -0.018489  -0.008511
-   6 Cl      0.603073  -3.026903   0.344365   -0.001046   0.015529   0.001792
+   1 C      -0.540079   0.927839  -1.044690    0.028791  -0.061371   0.012763
+   2 F       1.034927   7.485237   3.496720    0.001150   0.005757   0.004112
+   3 H      -0.031641   2.968039   0.403048    0.024086   0.083867   0.036271
+   4 H       0.750721   0.983799  -2.691706    0.001035   0.017693  -0.025659
+   5 H      -2.693592   0.383245  -1.918877   -0.069314  -0.009287  -0.050961
+   6 Cl      1.001909  -3.074062   1.487578    0.014252  -0.036659   0.023474
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     4
- neb: final energy  -595.68701633051080     
- neb: running bead                     5
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.16965134    1.68467899    0.00223404     2.000
-     2    0.33757347    5.16477521    1.73490277     1.720
-     3    0.78469332    2.03970679    1.70077144     1.300
-     4    0.78235776    1.72439357   -1.79076316     1.300
-     5   -2.16614820    1.31868724   -0.05366672     1.300
-     6    0.58281979   -2.88723601    0.33191248     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   157 )     157
-    2 (     24,   414 )     414
-    3 (      8,    89 )      89
-    4 (     12,   159 )     159
-    5 (     14,   145 )     145
-    6 (     28,   482 )     482
- number of -cosmo- surface points =      105
- molecular surface =     89.193 angstrom**2
- molecular volume  =     54.837 angstrom**3
- G(cav/disp)       =      1.306 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     332.0s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     332.0s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.901D+04 #integrals = 1.764D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6450434700  1.09D-02  3.88D-03    325.8
-                 2     -595.6450605664  6.92D-04  5.49D-04    325.9
-                 3     -595.6450609837  1.15D-04  9.14D-05    326.0
-                 4     -595.6450612183  1.90D-05  1.39D-05    326.1
-                 5     -595.6450610354  3.60D-06  2.00D-06    326.1
-                 6     -595.6450610514  1.45D-06  6.09D-07    326.2
-                 7     -595.6450609687  8.89D-07  5.75D-07    326.3
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6450609687
- (electrostatic) solvation energy =       595.6450609687 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.645060968699
-      One-electron energy =  -1001.848244573701
-      Two-electron energy =    318.916489693096
- Nuclear repulsion energy =     80.782231798093
-             COSMO energy =      6.504462113813
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0017
-    2  -25.9151
-    3  -11.2538
-    4  -10.3910
-    5   -7.8541
-    6   -7.8531
-    7   -7.8531
-    8   -1.3244
-    9   -0.9897
-   10   -0.9248
-   11   -0.6353
-   12   -0.6144
-   13   -0.4320
-   14   -0.4266
-   15   -0.4194
-   16   -0.3843
-   17   -0.3840
-   18   -0.3509
-   19    0.1391
-   20    0.2955
-   21    0.3471
-   22    0.3858
-   23    0.7402
-   24    0.8360
-   25    0.8374
-   26    0.9240
-   27    0.9531
-   28    0.9613
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.324359D+00
-              MO Center=  1.8D-01,  2.7D+00,  9.0D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.812899  2 F  s                 10     -0.251374  2 F  s          
-    11      0.233583  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.897403D-01
-              MO Center=  1.7D-01, -7.1D-01,  1.1D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.460003  6 Cl s                 34      0.431786  6 Cl s          
-    26     -0.377612  6 Cl s                  6      0.335293  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.247748D-01
-              MO Center=  3.4D-02,  1.1D-01,  5.0D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.507854  1 C  s                 34     -0.356956  6 Cl s          
-    30     -0.319633  6 Cl s                 26      0.273696  6 Cl s          
-     2      0.195677  1 C  s                  1     -0.175961  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.352863D-01
-              MO Center=  2.0D-02,  1.1D+00,  2.3D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.344734  1 C  pz                 9      0.260700  1 C  pz         
-    19      0.247170  3 H  s                  3      0.197306  1 C  px         
-     7      0.150426  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.143598D-01
-              MO Center= -2.0D-01,  8.6D-01, -2.0D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.346938  1 C  px                 7      0.258426  1 C  px         
-    21      0.230101  4 H  s                 23     -0.229212  5 H  s          
-     5     -0.205501  1 C  pz                22      0.165654  4 H  s          
-    24     -0.165435  5 H  s                  9     -0.153333  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.320069D-01
-              MO Center=  1.9D-01,  9.2D-01,  5.1D-01, r^2= 4.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.326709  6 Cl py                18      0.322632  2 F  pz         
-    36      0.294100  6 Cl py                14      0.266991  2 F  pz         
-     8     -0.230333  1 C  py                17      0.214853  2 F  py         
-    13      0.177568  2 F  py                16      0.161528  2 F  px         
-    28     -0.155037  6 Cl py         
-
- Vector   14  Occ=2.000000D+00  E=-4.266391D-01
-              MO Center=  1.7D-01,  2.7D+00,  9.0D-01, r^2= 5.7D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.534999  2 F  px                12      0.439854  2 F  px         
-    18     -0.320908  2 F  pz                14     -0.263786  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.193563D-01
-              MO Center=  1.8D-01,  2.2D+00,  8.0D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.366276  2 F  py                18     -0.360452  2 F  pz         
-    13      0.302899  2 F  py                14     -0.297348  2 F  pz         
-    16     -0.272016  2 F  px                12     -0.224534  2 F  px         
-     6      0.168423  1 C  s                 20     -0.164278  3 H  s          
-    36      0.156975  6 Cl py                32      0.150214  6 Cl py         
-
- Vector   16  Occ=2.000000D+00  E=-3.842689D-01
-              MO Center=  3.1D-01, -1.4D+00,  1.9D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.529086  6 Cl pz                33      0.519234  6 Cl pz         
-    29     -0.246550  6 Cl pz                35      0.207026  6 Cl px         
-    31      0.202555  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.839691D-01
-              MO Center=  3.0D-01, -1.5D+00,  1.7D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.530078  6 Cl px                31      0.520975  6 Cl px         
-    27     -0.247278  6 Cl px                37     -0.205874  6 Cl pz         
-    33     -0.202493  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.509336D-01
-              MO Center=  2.5D-01,  4.7D-01,  5.2D-01, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.445795  6 Cl py                32      0.399410  6 Cl py         
-    17     -0.396903  2 F  py                13     -0.316645  2 F  py         
-    28     -0.191331  6 Cl py                18     -0.175533  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.391192D-01
-              MO Center= -4.3D-02,  8.9D-01,  8.7D-02, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.720993  1 C  py                 4      0.441564  1 C  py         
-    36      0.295656  6 Cl py                17      0.229587  2 F  py         
-    32      0.188826  6 Cl py                18      0.166009  2 F  pz         
-    15     -0.157828  2 F  s                 13      0.153199  2 F  py         
-
- Vector   20  Occ=0.000000D+00  E= 2.954973D-01
-              MO Center= -3.0D-01,  8.1D-01, -3.6D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.128396  1 C  s                 24     -1.271921  5 H  s          
-    22     -1.262507  4 H  s                 20     -0.558156  3 H  s          
-     9     -0.362381  1 C  pz                 7     -0.206807  1 C  px         
-     1     -0.159508  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.470682D-01
-              MO Center= -3.5D-01,  8.0D-01, -4.9D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.531091  4 H  s                 24     -1.513155  5 H  s          
-     7     -1.217015  1 C  px                 9      0.732070  1 C  pz         
-     3     -0.262280  1 C  px                 8     -0.165449  1 C  py         
-     5      0.157417  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.857896D-01
-              MO Center=  3.7D-01,  1.0D+00,  8.3D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.187360  3 H  s                  9     -1.303647  1 C  pz         
-     7     -0.748365  1 C  px                 6     -0.668154  1 C  s          
-    24     -0.631860  5 H  s                 22     -0.606782  4 H  s          
-     8     -0.244356  1 C  py                 5     -0.217469  1 C  pz         
-    15     -0.151709  2 F  s          
-
- Vector   23  Occ=0.000000D+00  E= 7.401815D-01
-              MO Center=  3.5D-01, -1.8D+00,  1.9D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.740424  6 Cl s                 34     -1.612309  6 Cl s          
-    26     -0.412819  6 Cl s                 32     -0.348288  6 Cl py         
-    36      0.309968  6 Cl py                 6     -0.207911  1 C  s          
-     4     -0.155759  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.359939D-01
-              MO Center=  1.6D-01, -9.7D-01,  1.4D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.081143  6 Cl pz                37     -0.965957  6 Cl pz         
-     9     -0.715364  1 C  pz                 5      0.314799  1 C  pz         
-    29     -0.316049  6 Cl pz                21     -0.275010  4 H  s          
-    19      0.241477  3 H  s                 22     -0.176276  4 H  s          
-    20      0.168477  3 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.374344D-01
-              MO Center=  2.7D-01, -9.5D-01,  1.2D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.065779  6 Cl px                35     -0.953722  6 Cl px         
-     7     -0.675272  1 C  px                27     -0.311434  6 Cl px         
-     3      0.309004  1 C  px                23     -0.301810  5 H  s          
-    32      0.192022  6 Cl py                24     -0.186108  5 H  s          
-    36     -0.173487  6 Cl py                19      0.163328  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 9.240039D-01
-              MO Center=  1.7D-01, -9.0D-01,  7.4D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36     -1.193148  6 Cl py                32      1.119243  6 Cl py         
-    34     -0.527664  6 Cl s                 30      0.472842  6 Cl s          
-     8     -0.368764  1 C  py                28     -0.316238  6 Cl py         
-    21      0.313950  4 H  s                 23      0.303571  5 H  s          
-     9      0.271723  1 C  pz                 7      0.186321  1 C  px         
-
- Vector   27  Occ=0.000000D+00  E= 9.530565D-01
-              MO Center=  1.1D-01,  3.5D-01,  1.5D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.239190  1 C  px                 3     -0.647739  1 C  px         
-    35     -0.624577  6 Cl px                31      0.563159  6 Cl px         
-     9     -0.517115  1 C  pz                23      0.444512  5 H  s          
-    21     -0.383190  4 H  s                  5      0.272243  1 C  pz         
-    37      0.272769  6 Cl pz                33     -0.246411  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.613398D-01
-              MO Center= -9.6D-02,  2.3D-01, -6.2D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.314283  1 C  pz                 5     -0.667071  1 C  pz         
-    37     -0.615379  6 Cl pz                 7      0.569442  1 C  px         
-    33      0.553840  6 Cl pz                19     -0.426699  3 H  s          
-     3     -0.314443  1 C  px                35     -0.278508  6 Cl px         
-    21      0.261366  4 H  s                 31      0.257387  6 Cl px         
-
-
- center of mass
- --------------
- x =   0.35010927 y =   0.32609964 z =   0.64427502
-
- moments of inertia (a.u.)
- ------------------
-         872.497090000470          36.932391041925          -2.374754686087
-          36.932391041925          50.446436207324        -122.585063182668
-          -2.374754686087        -122.585063182668         845.847146404602
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.37   1.99  0.43  1.41  1.13  1.41
-    2 F    9     9.68   1.98  0.43  2.45  1.57  3.25
-    3 H    1     0.66   0.46  0.20
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.72   0.48  0.24
-    6 Cl  17    17.84   2.00  1.96  5.91  1.06  2.94  0.97  3.01
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.851501      0.000000     11.329093
-     1   0 1 0     -0.137840      0.000000     12.590826
-     1   0 0 1     -1.522024      0.000000     21.126383
-
-     2   2 0 0    -19.832978      0.000000     12.892859
-     2   1 1 0      0.315433      0.000000    -14.536815
-     2   1 0 1     -0.549699      0.000000      8.607025
-     2   0 2 0    -44.883503      0.000000    407.690100
-     2   0 1 1     -5.306486      0.000000     64.685088
-     2   0 0 2    -21.584993      0.000000     35.064175
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.169651   1.684679   0.002234   -0.004373  -0.011822  -0.010922
-   2 F       0.337573   5.164775   1.734903    0.011884   0.008601   0.022858
-   3 H       0.784693   2.039707   1.700771   -0.005056   0.017659  -0.004698
-   4 H       0.782358   1.724394  -1.790763    0.000106  -0.009168  -0.006200
-   5 H      -2.166148   1.318687  -0.053667   -0.003330  -0.010212  -0.004079
-   6 Cl      0.582820  -2.887236   0.331912    0.000770   0.004942   0.003041
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     5
- neb: final energy  -595.64506096869923     
+ neb: final energy  -595.51156342534375     
  neb: running bead                     6
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.61306172    0.90471220   -1.19881957     2.000
+     2    1.58606363    8.61341185    4.13466090     1.720
+     3    0.21380099    3.37485879    0.60224291     1.300
+     4    0.75904083    0.98787126   -2.70886248     1.300
+     5   -3.05050782   -0.04460453   -2.32497076     1.300
+     6    1.52950514   -4.04389203    1.75137674     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     22,     0 )       0
+    4 (     12,     0 )       0
+    5 (     20,     0 )       0
+    6 (     30,     0 )       0
+ number of -cosmo- surface points =      142
+ molecular surface =    142.351 angstrom**2
+ molecular volume  =     85.639 angstrom**3
+ G(cav/disp)       =      1.572 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -152108,31 +103581,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.13841195    1.41861477   -0.00816468     2.000
-     2    0.61228438    5.17456688    2.20410772     1.720
-     3    0.74175669    2.21086466    1.66741770     1.300
-     4    0.77881798    1.70741998   -1.79772476     1.300
-     5   -2.16688096    1.30674147   -0.06045252     1.300
-     6    0.56221783   -2.70460356    0.31968162     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   161 )     161
-    2 (     26,   439 )     439
-    3 (      5,    58 )      58
-    4 (     11,   165 )     165
-    5 (     16,   154 )     154
-    6 (     28,   473 )     473
- number of -cosmo- surface points =      106
- molecular surface =     89.686 angstrom**2
- molecular volume  =     55.142 angstrom**3
- G(cav/disp)       =      1.308 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -152168,7 +103616,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at     333.1s
+ Forming initial guess at     332.8s
 
 
  Loading old vectors from job with title :
@@ -152176,7 +103624,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     333.1s
+ Starting SCF solution at     332.8s
 
 
 
@@ -152190,288 +103638,275 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.912D+04 #integrals = 1.774D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6403362827  2.60D-02  7.78D-03    326.9
-                 2     -595.6404285228  2.04D-03  1.35D-03    326.9
-                 3     -595.6404311636  4.18D-04  2.95D-04    327.0
-                 4     -595.6404312736  8.55D-05  6.11D-05    327.1
-                 5     -595.6404312064  1.60D-05  1.11D-05    327.2
-                 6     -595.6404312046  1.21D-06  9.17D-07    327.3
-                 7     -595.6404312852  7.28D-07  3.26D-07    327.3
+                 1     -595.3680511202  3.86D-02  1.74D-02    332.8
+                 2     -595.3681972627  1.69D-03  7.36D-04    333.0
+                 3     -595.3681982184  1.69D-04  8.65D-05    333.2
+                 4     -595.3681982273  3.42D-05  1.91D-05    333.5
+                 5     -595.3681982144  8.56D-06  5.76D-06    333.7
+                 6     -595.3681982098  2.43D-06  1.76D-06    333.9
+                 7     -595.3681982201  7.54D-07  5.30D-07    334.0
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6404312852
- (electrostatic) solvation energy =       595.6404312852 (******** kcal/mol)
+                 sol phase energy =      -595.3681982201
+ (electrostatic) solvation energy =       595.3681982201 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.640431285210
-      One-electron energy =  -1003.743776845368
-      Two-electron energy =    319.864135107869
- Nuclear repulsion energy =     81.786809813712
-             COSMO energy =      6.452400638576
+         Total SCF energy =   -595.368198220147
+      One-electron energy =   -943.655993749963
+      Two-electron energy =    290.547550728542
+ Nuclear repulsion energy =     51.793757719101
+             COSMO energy =      5.946487082172
 
-        Time for solution =      0.6s
+        Time for solution =      1.2s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0393
-    2  -25.8487
-    3  -11.2349
-    4  -10.4293
-    5   -7.8927
-    6   -7.8908
-    7   -7.8907
-    8   -1.2738
-    9   -1.0267
-   10   -0.9150
-   11   -0.6079
-   12   -0.6059
-   13   -0.4428
-   14   -0.4114
-   15   -0.4096
-   16   -0.3780
-   17   -0.3726
-   18   -0.3374
-   19    0.1376
-   20    0.3012
-   21    0.3478
-   22    0.4292
-   23    0.7354
-   24    0.8176
-   25    0.8210
-   26    0.9007
-   27    0.9591
-   28    0.9755
+    1 -103.9942
+    2  -25.7457
+    3  -11.3956
+    4  -10.3829
+    5   -7.8459
+    6   -7.8456
+    7   -7.8455
+    8   -1.1933
+    9   -0.9575
+   10   -0.9309
+   11   -0.5815
+   12   -0.5264
+   13   -0.3779
+   14   -0.3766
+   15   -0.3746
+   16   -0.3023
+   17   -0.3023
+   18   -0.3019
+   19   -0.0280
+   20    0.0684
+   21    0.1703
+   22    0.2957
+   23    0.7111
+   24    0.8261
+   25    0.8324
+   26    0.8552
+   27    0.9015
+   28    0.9922
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.273827D+00
-              MO Center=  3.2D-01,  2.7D+00,  1.2D+00, r^2= 4.0D-01
+ Vector    8  Occ=2.000000D+00  E=-1.193321D+00
+              MO Center=  8.4D-01,  4.6D+00,  2.2D+00, r^2= 3.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.818981  2 F  s                 10     -0.251776  2 F  s          
-    11      0.230287  2 F  s          
+    15      0.843313  2 F  s                 10     -0.254356  2 F  s          
+    11      0.224327  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.026728D+00
-              MO Center=  2.0D-01, -9.0D-01,  1.2D-01, r^2= 1.6D+00
+ Vector    9  Occ=2.000000D+00  E=-9.575014D-01
+              MO Center=  7.6D-01, -2.0D+00,  8.3D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.502649  6 Cl s                 34      0.447574  6 Cl s          
-    26     -0.407087  6 Cl s                  6      0.290206  1 C  s          
+    30      0.545457  6 Cl s                 34      0.543978  6 Cl s          
+    26     -0.453974  6 Cl s          
 
- Vector   10  Occ=2.000000D+00  E=-9.150423D-01
-              MO Center= -1.7D-02,  3.1D-01, -1.7D-04, r^2= 2.1D+00
+ Vector   10  Occ=2.000000D+00  E=-9.308654D-01
+              MO Center= -9.6D-02,  3.7D-01, -8.1D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.563847  1 C  s                 34     -0.315083  6 Cl s          
-    30     -0.270717  6 Cl s                 26      0.230863  6 Cl s          
-     2      0.199949  1 C  s                  1     -0.187864  1 C  s          
+     6      0.611476  1 C  s                  2      0.230166  1 C  s          
+     1     -0.203505  1 C  s                 21      0.200957  4 H  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.078556D-01
-              MO Center=  6.6D-02,  9.8D-01,  2.5D-01, r^2= 1.5D+00
+ Vector   11  Occ=2.000000D+00  E=-5.815071D-01
+              MO Center= -5.7D-01,  4.0D-01, -7.7D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.344863  1 C  pz                 9      0.283676  1 C  pz         
-    19      0.238912  3 H  s                  3      0.172138  1 C  px         
+     3      0.351858  1 C  px                 7      0.301326  1 C  px         
+     6     -0.258378  1 C  s                 21      0.220817  4 H  s          
+     5     -0.203636  1 C  pz                24     -0.191324  5 H  s          
+    22      0.166977  4 H  s                 23     -0.160156  5 H  s          
 
- Vector   12  Occ=2.000000D+00  E=-6.059456D-01
-              MO Center= -2.1D-01,  7.3D-01, -2.0D-01, r^2= 1.3D+00
+ Vector   12  Occ=2.000000D+00  E=-5.264112D-01
+              MO Center= -3.1D-01,  8.1D-01, -4.0D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.348859  1 C  px                 7      0.264950  1 C  px         
-    23     -0.232448  5 H  s                 21      0.221824  4 H  s          
-     5     -0.185608  1 C  pz                24     -0.173749  5 H  s          
-    22      0.165846  4 H  s          
+     9      0.294063  1 C  pz                 5      0.275132  1 C  pz         
+    20      0.248604  3 H  s                  8      0.244764  1 C  py         
+     4      0.210760  1 C  py                19      0.184502  3 H  s          
+     7      0.154214  1 C  px         
 
- Vector   13  Occ=2.000000D+00  E=-4.428046D-01
-              MO Center=  2.3D-01, -5.6D-01,  2.4D-01, r^2= 3.4D+00
+ Vector   13  Occ=2.000000D+00  E=-3.779174D-01
+              MO Center=  8.1D-01, -2.1D+00,  9.3D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.466841  6 Cl py                36      0.420739  6 Cl py         
-    28     -0.221955  6 Cl py                 8     -0.201533  1 C  py         
-     4     -0.153886  1 C  py         
+    35      0.506967  6 Cl px                31      0.492108  6 Cl px         
+    27     -0.234258  6 Cl px                36      0.197472  6 Cl py         
+    32      0.189722  6 Cl py                37     -0.190348  6 Cl pz         
+    33     -0.183565  6 Cl pz         
 
- Vector   14  Occ=2.000000D+00  E=-4.114166D-01
-              MO Center=  3.0D-01, -1.3D+00,  2.0D-01, r^2= 1.8D+00
+ Vector   14  Occ=2.000000D+00  E=-3.766302D-01
+              MO Center=  8.0D-01, -2.1D+00,  9.2D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.501393  6 Cl pz                37      0.484233  6 Cl pz         
-    31      0.268474  6 Cl px                35      0.259252  6 Cl px         
-    29     -0.235428  6 Cl pz         
+    37      0.541310  6 Cl pz                33      0.523985  6 Cl pz         
+    29     -0.249652  6 Cl pz                35      0.179171  6 Cl px         
+    31      0.171914  6 Cl px         
 
- Vector   15  Occ=2.000000D+00  E=-4.096386D-01
-              MO Center=  2.9D-01, -1.4D+00,  1.6D-01, r^2= 1.4D+00
+ Vector   15  Occ=2.000000D+00  E=-3.745856D-01
+              MO Center=  7.8D-01, -2.1D+00,  8.8D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.504120  6 Cl px                35      0.487477  6 Cl px         
-    33     -0.271097  6 Cl pz                37     -0.262192  6 Cl pz         
-    27     -0.236580  6 Cl px         
+    36      0.530157  6 Cl py                32      0.508858  6 Cl py         
+    28     -0.243016  6 Cl py                35     -0.204134  6 Cl px         
+    31     -0.195441  6 Cl px         
 
- Vector   16  Occ=2.000000D+00  E=-3.779874D-01
-              MO Center=  3.2D-01,  2.7D+00,  1.2D+00, r^2= 5.0D-01
+ Vector   16  Occ=2.000000D+00  E=-3.022609D-01
+              MO Center=  8.4D-01,  4.6D+00,  2.2D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.549648  2 F  px                12      0.440932  2 F  px         
-    18     -0.316115  2 F  pz                14     -0.253689  2 F  pz         
+    16      0.513160  2 F  px                12      0.396419  2 F  px         
+    17     -0.305083  2 F  py                18      0.262463  2 F  pz         
+    13     -0.235682  2 F  py                14      0.202752  2 F  pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.726467D-01
-              MO Center=  3.2D-01,  2.6D+00,  1.1D+00, r^2= 9.7D-01
+ Vector   17  Occ=2.000000D+00  E=-3.022590D-01
+              MO Center=  8.4D-01,  4.6D+00,  2.2D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.489540  2 F  pz                14      0.390919  2 F  pz         
-    16      0.311959  2 F  px                12      0.250455  2 F  px         
-    17     -0.214215  2 F  py                20      0.213116  3 H  s          
-    13     -0.180628  2 F  py                 6     -0.156745  1 C  s          
+    18      0.482724  2 F  pz                16     -0.378506  2 F  px         
+    14      0.372906  2 F  pz                12     -0.292400  2 F  px         
+    17     -0.221373  2 F  py                13     -0.171016  2 F  py         
 
- Vector   18  Occ=2.000000D+00  E=-3.373519D-01
-              MO Center=  3.0D-01,  1.9D+00,  9.4D-01, r^2= 3.0D+00
+ Vector   18  Occ=2.000000D+00  E=-3.018909D-01
+              MO Center=  8.4D-01,  4.6D+00,  2.2D+00, r^2= 4.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.519904  2 F  py                13      0.416520  2 F  py         
-    36     -0.249810  6 Cl py                 6      0.240091  1 C  s          
-    18      0.213448  2 F  pz                32     -0.210597  6 Cl py         
-     9      0.184968  1 C  pz                14      0.168770  2 F  pz         
+    17      0.531991  2 F  py                13      0.410698  2 F  py         
+    18      0.351139  2 F  pz                14      0.271072  2 F  pz         
 
- Vector   19  Occ=0.000000D+00  E= 1.375661D-01
-              MO Center=  9.7D-03,  3.4D-01,  5.1D-02, r^2= 2.4D+00
+ Vector   19  Occ=0.000000D+00  E=-2.796896D-02
+              MO Center= -2.8D-01,  4.3D-01, -4.1D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.786927  1 C  py                36      0.494202  6 Cl py         
-     4      0.414136  1 C  py                 6     -0.360120  1 C  s          
-    32      0.260753  6 Cl py                34      0.212150  6 Cl s          
-    30      0.151080  6 Cl s          
+     6      0.419325  1 C  s                  8     -0.399602  1 C  py         
+     9      0.338063  1 C  pz                20     -0.323633  3 H  s          
+     4     -0.261131  1 C  py                24     -0.247290  5 H  s          
+     5      0.232346  1 C  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.011741D-01
-              MO Center= -3.5D-01,  8.0D-01, -4.3D-01, r^2= 3.0D+00
+ Vector   20  Occ=0.000000D+00  E= 6.835998D-02
+              MO Center= -3.7D-01,  1.0D+00, -3.2D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.060108  1 C  s                 24     -1.333529  5 H  s          
-    22     -1.314479  4 H  s                  9     -0.502793  1 C  pz         
-    20     -0.366597  3 H  s                  7     -0.327060  1 C  px         
-     1     -0.150720  1 C  s          
+    20      0.713454  3 H  s                  6     -0.580855  1 C  s          
+     8     -0.469097  1 C  py                24      0.456143  5 H  s          
+     4     -0.260047  1 C  py                 7      0.256688  1 C  px         
+    19      0.186364  3 H  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.477987D-01
-              MO Center= -3.5D-01,  7.9D-01, -4.9D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 1.703282D-01
+              MO Center= -9.4D-01,  4.3D-01, -7.9D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.535049  4 H  s                 24     -1.513701  5 H  s          
-     7     -1.235218  1 C  px                 9      0.738494  1 C  pz         
-     3     -0.254270  1 C  px                 8     -0.169780  1 C  py         
-     5      0.152160  1 C  pz         
+    24      1.001560  5 H  s                 20     -0.569414  3 H  s          
+     7      0.552587  1 C  px                 9      0.449380  1 C  pz         
+     8      0.415546  1 C  py                 6     -0.318453  1 C  s          
+     3      0.254143  1 C  px                 4      0.197884  1 C  py         
+     5      0.197788  1 C  pz                23      0.160108  5 H  s          
 
- Vector   22  Occ=0.000000D+00  E= 4.291775D-01
-              MO Center=  4.0D-01,  1.1D+00,  8.8D-01, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 2.957024D-01
+              MO Center=  4.1D-01,  5.2D-01, -1.4D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.206613  3 H  s                  9     -1.200744  1 C  pz         
-     6     -0.863795  1 C  s                  7     -0.653392  1 C  px         
-    24     -0.451283  5 H  s                 22     -0.442876  4 H  s          
-     8     -0.426357  1 C  py                15     -0.314892  2 F  s          
-    17      0.285633  2 F  py                 5     -0.204222  1 C  pz         
+    22      1.981299  4 H  s                  6     -1.266205  1 C  s          
+     9      0.786227  1 C  pz                 7     -0.765838  1 C  px         
+     3     -0.203443  1 C  px                 5      0.190579  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.354354D-01
-              MO Center=  3.5D-01, -1.8D+00,  1.9D-01, r^2= 2.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.110868D-01
+              MO Center=  6.7D-01, -1.8D+00,  7.0D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.715278  6 Cl s                 34     -1.635979  6 Cl s          
-    32     -0.446702  6 Cl py                26     -0.397378  6 Cl s          
-    36      0.348668  6 Cl py                 6     -0.159008  1 C  s          
+    30      1.725928  6 Cl s                 34     -1.583854  6 Cl s          
+    26     -0.414081  6 Cl s                  4     -0.284700  1 C  py         
+     5      0.183690  1 C  pz                 8      0.153251  1 C  py         
 
- Vector   24  Occ=0.000000D+00  E= 8.175991D-01
-              MO Center=  2.3D-01, -1.0D+00,  1.5D-01, r^2= 2.5D+00
+ Vector   24  Occ=0.000000D+00  E= 8.261471D-01
+              MO Center=  5.7D-01, -1.7D+00,  6.7D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.023319  6 Cl pz                37     -0.916883  6 Cl pz         
-     9     -0.440531  1 C  pz                31      0.421189  6 Cl px         
-    35     -0.375105  6 Cl px                29     -0.297997  6 Cl pz         
-    19      0.266344  3 H  s                  5      0.253477  1 C  pz         
-    36     -0.176028  6 Cl py                 7     -0.175081  1 C  px         
+    32      0.747825  6 Cl py                33     -0.680433  6 Cl pz         
+    36     -0.660584  6 Cl py                37      0.607282  6 Cl pz         
+    30     -0.458652  6 Cl s                 34      0.443222  6 Cl s          
+     4     -0.392830  1 C  py                 7     -0.368836  1 C  px         
+     3      0.296661  1 C  px                 8      0.265155  1 C  py         
 
- Vector   25  Occ=0.000000D+00  E= 8.210376D-01
-              MO Center=  2.5D-01, -1.0D+00,  1.5D-01, r^2= 2.5D+00
+ Vector   25  Occ=0.000000D+00  E= 8.323833D-01
+              MO Center=  3.6D-01, -1.1D+00,  3.1D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.017914  6 Cl px                35     -0.914921  6 Cl px         
-     7     -0.448570  1 C  px                33     -0.442505  6 Cl pz         
-    37      0.398457  6 Cl pz                27     -0.296167  6 Cl px         
-    23     -0.245711  5 H  s                  3      0.240654  1 C  px         
-    21      0.222070  4 H  s                  9      0.199912  1 C  pz         
+    31      0.775964  6 Cl px                35     -0.704983  6 Cl px         
+     9      0.649984  1 C  pz                 7     -0.488672  1 C  px         
+     5     -0.476117  1 C  pz                33     -0.419701  6 Cl pz         
+    37      0.390114  6 Cl pz                32     -0.346034  6 Cl py         
+    21      0.334992  4 H  s                 36      0.305556  6 Cl py         
 
- Vector   26  Occ=0.000000D+00  E= 9.007150D-01
-              MO Center=  1.4D-01, -6.9D-01,  6.3D-02, r^2= 3.3D+00
+ Vector   26  Occ=0.000000D+00  E= 8.551546D-01
+              MO Center=  7.7D-01, -2.0D+00,  8.7D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.346403  6 Cl py                32     -1.046765  6 Cl py         
-    34      0.943196  6 Cl s                  8      0.758196  1 C  py         
-    30     -0.721932  6 Cl s                 28      0.289787  6 Cl py         
-    21     -0.279641  4 H  s                 23     -0.271198  5 H  s          
-     4     -0.250789  1 C  py                 9     -0.249774  1 C  pz         
+    31      0.733909  6 Cl px                32      0.707860  6 Cl py         
+    35     -0.683408  6 Cl px                33      0.668886  6 Cl pz         
+    36     -0.658188  6 Cl py                37     -0.622744  6 Cl pz         
+    27     -0.212790  6 Cl px                28     -0.205295  6 Cl py         
+    29     -0.193934  6 Cl pz                 9     -0.168278  1 C  pz         
 
- Vector   27  Occ=0.000000D+00  E= 9.590755D-01
-              MO Center=  9.4D-02,  3.4D-01,  1.7D-01, r^2= 2.9D+00
+ Vector   27  Occ=0.000000D+00  E= 9.014802D-01
+              MO Center=  1.0D-01, -6.4D-01,  9.2D-02, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.268527  1 C  px                 3     -0.650078  1 C  px         
-     9     -0.644952  1 C  pz                35     -0.597193  6 Cl px         
-    31      0.471173  6 Cl px                23      0.459294  5 H  s          
-    21     -0.421638  4 H  s                  5      0.328383  1 C  pz         
-    37      0.308637  6 Cl pz                33     -0.244559  6 Cl pz         
+     9      0.817847  1 C  pz                 7     -0.720799  1 C  px         
+    31     -0.571399  6 Cl px                33      0.570706  6 Cl pz         
+    35      0.551893  6 Cl px                37     -0.546919  6 Cl pz         
+     5     -0.500414  1 C  pz                21      0.447964  4 H  s          
+     3      0.412944  1 C  px                 6     -0.277005  1 C  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.754641D-01
-              MO Center= -9.0D-02,  2.0D-01, -1.1D-01, r^2= 2.8D+00
+ Vector   28  Occ=0.000000D+00  E= 9.922192D-01
+              MO Center= -3.9D-01,  6.1D-01, -4.8D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.296561  1 C  pz                 5     -0.692869  1 C  pz         
-     7      0.637959  1 C  px                37     -0.614009  6 Cl pz         
-    33      0.481042  6 Cl pz                19     -0.426188  3 H  s          
-     3     -0.367028  1 C  px                35     -0.328423  6 Cl px         
-    21      0.280386  4 H  s                 31      0.259152  6 Cl px         
+    20     -0.900135  3 H  s                 24      0.896566  5 H  s          
+     7      0.862025  1 C  px                 8      0.842651  1 C  py         
+     9      0.649532  1 C  pz                 4     -0.585567  1 C  py         
+     3     -0.560963  1 C  px                 5     -0.462076  1 C  pz         
+    19      0.462359  3 H  s                 23     -0.390182  5 H  s          
 
 
  center of mass
  --------------
- x =   0.42005976 y =   0.37716526 z =   0.76478672
+ x =   1.07502919 y =   0.54267079 z =   1.75303955
 
  moments of inertia (a.u.)
  ------------------
-         849.998130704327           6.127404785387          -9.741417311968
-           6.127404785387          73.710687410756        -166.950760373957
-          -9.741417311968        -166.950760373957         800.547462389844
+        2233.807014732088           2.026595605887        -102.267850812684
+           2.026595605887         314.863828491126        -349.746023480494
+        -102.267850812684        -349.746023480494        2047.706198314962
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.49   1.99  0.41  1.43  1.19  1.47
-    2 F    9     9.79   1.98  0.42  2.47  1.58  3.34
-    3 H    1     0.64   0.42  0.21
-    4 H    1     0.73   0.48  0.25
-    5 H    1     0.73   0.48  0.25
-    6 Cl  17    17.62   2.00  1.96  5.91  1.08  2.95  0.94  2.79
+    1 C    6     6.24   1.99  0.42  1.14  1.27  1.42
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.51
+    3 H    1     0.59   0.21  0.38
+    4 H    1     0.64   0.47  0.17
+    5 H    1     0.61   0.26  0.35
+    6 Cl  17    17.93   2.00  1.96  5.91  1.05  2.92  0.99  3.10
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -152480,19 +103915,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.966325      0.000000     13.591484
-     1   0 1 0     -1.557739      0.000000     14.329556
-     1   0 0 1     -2.018017      0.000000     25.031809
+     1   1 0 0     -3.591965      0.000000     34.520124
+     1   0 1 0     -3.510556      0.000000     18.520941
+     1   0 0 1     -7.035523      0.000000     55.360845
 
-     2   2 0 0    -19.899311      0.000000     14.714621
-     2   1 1 0     -1.528080      0.000000      1.624981
-     2   1 0 1     -1.262967      0.000000     15.175780
-     2   0 2 0    -45.402313      0.000000    386.923834
-     2   0 1 1     -8.601354      0.000000     88.417793
-     2   0 0 2    -23.419520      0.000000     51.476306
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -22.583300      0.000000     74.592462
+     2   1 1 0     -7.342561      0.000000     16.084744
+     2   1 0 1     -6.728750      0.000000    114.133760
+     2   0 2 0   -105.067388      0.000000    962.998416
+     2   0 1 1    -29.142410      0.000000    193.074062
+     2   0 0 2    -36.926549      0.000000    227.732367
 
                               NWChem Gradients Module
                               -----------------------
@@ -152509,42 +103941,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.138412   1.418615  -0.008165   -0.005849   0.017534  -0.007126
-   2 F       0.612284   5.174567   2.204108    0.000458   0.000339   0.001143
-   3 H       0.741757   2.210865   1.667418    0.004392  -0.002875   0.005992
-   4 H       0.778818   1.707420  -1.797725    0.001837  -0.000872  -0.002957
-   5 H      -2.166881   1.306741  -0.060453   -0.003446  -0.002743  -0.000145
-   6 Cl      0.562218  -2.704604   0.319682    0.002609  -0.011383   0.003094
+   1 C      -0.613062   0.904712  -1.198820    0.065214  -0.065987  -0.026848
+   2 F       1.586064   8.613412   4.134661    0.000266   0.000974   0.000648
+   3 H       0.213801   3.374859   0.602243    0.031151   0.084189   0.041062
+   4 H       0.759041   0.987871  -2.708862   -0.012624   0.001269   0.001060
+   5 H      -3.050508  -0.044605  -2.324971   -0.082320  -0.024546  -0.054689
+   6 Cl      1.529505  -4.043892   1.751377   -0.001687   0.004100   0.038766
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.39   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     6
- neb: final energy  -595.64043128521041     
+ neb: final energy  -595.36819822014706     
  neb: running bead                     7
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.58542150    0.81369108   -1.23210758     2.000
+     2    1.93109520    9.85145951    4.92303548     1.720
+     3    0.36142630    3.76071723    0.92668604     1.300
+     4    0.75846347    0.98638936   -2.72254544     1.300
+     5   -3.36142608   -0.07140188   -2.81900764     1.300
+     6    2.00138298   -4.97598245    2.44939606     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     27,     0 )       0
+    2 (     32,     0 )       0
+    3 (     23,     0 )       0
+    4 (     12,     0 )       0
+    5 (     23,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      149
+ molecular surface =    153.213 angstrom**2
+ molecular volume  =     91.863 angstrom**3
+ G(cav/disp)       =      1.626 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -152553,31 +104011,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.12880035    1.29805499   -0.00749203     2.000
-     2    0.97033411    5.05052184    2.75404675     1.720
-     3    0.71503175    2.29802138    1.63806690     1.300
-     4    0.75908363    1.68613459   -1.79823227     1.300
-     5   -2.16549425    1.30066663   -0.06505004     1.300
-     6    0.54454811   -2.55003233    0.33588670     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   166 )     166
-    2 (     28,   453 )     453
-    3 (      4,    29 )      29
-    4 (     11,   169 )     169
-    5 (     16,   163 )     163
-    6 (     28,   465 )     465
- number of -cosmo- surface points =      108
- molecular surface =     89.700 angstrom**2
- molecular volume  =     55.189 angstrom**3
- G(cav/disp)       =      1.309 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -152635,288 +104068,278 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.902D+04 #integrals = 1.796D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6471092885  2.03D-02  6.03D-03    328.0
-                 2     -595.6471568904  1.38D-03  1.09D-03    328.0
-                 3     -595.6471578094  2.92D-04  2.36D-04    328.1
-                 4     -595.6471584350  6.12D-05  4.99D-05    328.2
-                 5     -595.6471586951  9.30D-06  6.93D-06    328.3
-                 6     -595.6471586044  1.31D-06  7.41D-07    328.4
-                 7     -595.6471586332  2.08D-07  7.71D-08    328.4
+                 1     -595.2531417296  2.94D-02  1.17D-02    334.3
+                 2     -595.2532779582  9.63D-04  6.16D-04    334.4
+                 3     -595.2532783795  3.27D-04  2.56D-04    334.7
+                 4     -595.2532784335  1.54D-04  1.20D-04    335.0
+                 5     -595.2532784436  7.30D-05  5.72D-05    335.2
+                 6     -595.2532784472  3.48D-05  2.72D-05    335.4
+                 7     -595.2532784525  1.65D-05  1.30D-05    335.6
+                 8     -595.2532784390  7.88D-06  6.19D-06    335.8
+                 9     -595.2532784418  3.76D-06  2.95D-06    336.0
+                10     -595.2532784419  1.78D-06  1.42D-06    336.1
+                11     -595.2532784453  8.52D-07  6.86D-07    336.3
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6471586332
- (electrostatic) solvation energy =       595.6471586332 (******** kcal/mol)
+                 sol phase energy =      -595.2532784453
+ (electrostatic) solvation energy =       595.2532784453 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.647158633159
-      One-electron energy =  -1005.698759002360
-      Two-electron energy =    320.764099951536
- Nuclear repulsion energy =     82.821289198414
-             COSMO energy =      6.466211219251
+         Total SCF energy =   -595.253278445338
+      One-electron energy =   -929.345796371558
+      Two-electron energy =    283.633550025186
+ Nuclear repulsion energy =     44.422302682997
+             COSMO energy =      6.036665218038
 
-        Time for solution =      0.6s
+        Time for solution =      2.1s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0601
-    2  -25.8343
-    3  -11.2166
-    4  -10.4513
-    5   -7.9149
-    6   -7.9123
-    7   -7.9122
-    8   -1.2616
-    9   -1.0540
-   10   -0.9047
-   11   -0.5959
-   12   -0.5899
-   13   -0.4638
-   14   -0.4254
-   15   -0.4227
-   16   -0.3670
-   17   -0.3651
-   18   -0.3334
-   19    0.1542
-   20    0.3072
-   21    0.3488
-   22    0.4697
-   23    0.7331
-   24    0.8123
-   25    0.8154
-   26    0.8794
-   27    0.9627
-   28    0.9850
+    1 -103.9799
+    2  -25.7447
+    3  -11.3840
+    4  -10.3693
+    5   -7.8322
+    6   -7.8321
+    7   -7.8321
+    8   -1.1928
+    9   -0.9472
+   10   -0.9142
+   11   -0.5423
+   12   -0.4567
+   13   -0.3693
+   14   -0.3692
+   15   -0.3684
+   16   -0.3017
+   17   -0.3016
+   18   -0.3016
+   19   -0.0584
+   20    0.0376
+   21    0.1032
+   22    0.3050
+   23    0.7239
+   24    0.8319
+   25    0.8580
+   26    0.8653
+   27    0.8864
+   28    0.9802
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.261630D+00
-              MO Center=  5.1D-01,  2.6D+00,  1.4D+00, r^2= 4.0D-01
+ Vector    8  Occ=2.000000D+00  E=-1.192763D+00
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 3.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.819353  2 F  s                 10     -0.251993  2 F  s          
-    11      0.230061  2 F  s          
+    15      0.843397  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224246  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.054015D+00
-              MO Center=  2.0D-01, -8.7D-01,  1.2D-01, r^2= 1.4D+00
+ Vector    9  Occ=2.000000D+00  E=-9.472129D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 8.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.513390  6 Cl s                 34      0.437831  6 Cl s          
-    26     -0.412224  6 Cl s                  6      0.286971  1 C  s          
+    34      0.563975  6 Cl s                 30      0.554858  6 Cl s          
+    26     -0.465058  6 Cl s          
 
- Vector   10  Occ=2.000000D+00  E=-9.046610D-01
-              MO Center= -2.9D-02,  3.2D-01, -1.3D-02, r^2= 2.0D+00
+ Vector   10  Occ=2.000000D+00  E=-9.141681D-01
+              MO Center= -7.0D-02,  4.7D-01, -9.6D-01, r^2= 8.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.588108  1 C  s                 34     -0.312533  6 Cl s          
-    30     -0.264486  6 Cl s                 26      0.222902  6 Cl s          
-     2      0.190849  1 C  s                  1     -0.188771  1 C  s          
+     6      0.607331  1 C  s                  2      0.238189  1 C  s          
+    21      0.226421  4 H  s                  1     -0.205782  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-5.958673D-01
-              MO Center= -1.7D-01,  6.4D-01, -2.0D-01, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-5.423046D-01
+              MO Center= -5.5D-01,  4.2D-01, -7.0D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.326831  1 C  px                 7      0.256521  1 C  px         
-    21      0.223499  4 H  s                 23     -0.219051  5 H  s          
-     5     -0.201280  1 C  pz                22      0.172566  4 H  s          
-    24     -0.170003  5 H  s                  9     -0.158937  1 C  pz         
+     6      0.380651  1 C  s                  3     -0.317849  1 C  px         
+     7     -0.274072  1 C  px                 5      0.246945  1 C  pz         
+    21     -0.218502  4 H  s                  9      0.190163  1 C  pz         
+    24      0.186623  5 H  s                 22     -0.181079  4 H  s          
 
- Vector   12  Occ=2.000000D+00  E=-5.899184D-01
-              MO Center=  7.2D-02,  9.0D-01,  3.0D-01, r^2= 1.7D+00
+ Vector   12  Occ=2.000000D+00  E=-4.567156D-01
+              MO Center= -4.3D-01,  7.2D-01, -5.1D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.317379  1 C  pz                 9      0.279599  1 C  pz         
-    19      0.229422  3 H  s                  3      0.183822  1 C  px         
-     7      0.161062  1 C  px         
+     9      0.299502  1 C  pz                20      0.267063  3 H  s          
+     5      0.251023  1 C  pz                24     -0.229863  5 H  s          
+     8      0.226849  1 C  py                 7      0.201805  1 C  px         
+     4      0.176532  1 C  py                19      0.154736  3 H  s          
+     3      0.151482  1 C  px         
 
- Vector   13  Occ=2.000000D+00  E=-4.637571D-01
-              MO Center=  2.1D-01, -7.0D-01,  1.8D-01, r^2= 2.6D+00
+ Vector   13  Occ=2.000000D+00  E=-3.693494D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.482462  6 Cl py                36      0.406746  6 Cl py         
-    28     -0.228500  6 Cl py                 8     -0.211358  1 C  py         
-     4     -0.186781  1 C  py         
+    37      0.430871  6 Cl pz                33      0.409227  6 Cl pz         
+    35     -0.389735  6 Cl px                31     -0.370837  6 Cl px         
+    29     -0.195741  6 Cl pz                27      0.177306  6 Cl px         
 
- Vector   14  Occ=2.000000D+00  E=-4.254223D-01
-              MO Center=  2.9D-01, -1.1D+00,  2.3D-01, r^2= 2.0D+00
+ Vector   14  Occ=2.000000D+00  E=-3.692063D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.500811  6 Cl pz                37      0.468975  6 Cl pz         
-    31      0.276012  6 Cl px                35      0.258321  6 Cl px         
-    29     -0.233509  6 Cl pz         
+    36      0.352574  6 Cl py                32      0.335467  6 Cl py         
+    35      0.329561  6 Cl px                37      0.324616  6 Cl pz         
+    31      0.313525  6 Cl px                33      0.308820  6 Cl pz         
+    28     -0.160397  6 Cl py         
 
- Vector   15  Occ=2.000000D+00  E=-4.227396D-01
-              MO Center=  2.6D-01, -1.3D+00,  1.6D-01, r^2= 1.5D+00
+ Vector   15  Occ=2.000000D+00  E=-3.683748D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.504838  6 Cl px                35      0.473991  6 Cl px         
-    33     -0.280460  6 Cl pz                37     -0.263322  6 Cl pz         
-    27     -0.235228  6 Cl px         
+    36      0.460777  6 Cl py                32      0.436579  6 Cl py         
+    35     -0.278755  6 Cl px                31     -0.264647  6 Cl px         
+    37     -0.217746  6 Cl pz                28     -0.208945  6 Cl py         
+    33     -0.205652  6 Cl pz         
 
- Vector   16  Occ=2.000000D+00  E=-3.670152D-01
-              MO Center=  5.1D-01,  2.7D+00,  1.5D+00, r^2= 4.5D-01
+ Vector   16  Occ=2.000000D+00  E=-3.016501D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.572266  2 F  px                12      0.456647  2 F  px         
-    18     -0.284578  2 F  pz                14     -0.227636  2 F  pz         
+    18      0.414634  2 F  pz                16      0.381586  2 F  px         
+    17     -0.328528  2 F  py                14      0.320157  2 F  pz         
+    12      0.294640  2 F  px                13     -0.253674  2 F  py         
 
- Vector   17  Occ=2.000000D+00  E=-3.650519D-01
-              MO Center=  5.1D-01,  2.6D+00,  1.4D+00, r^2= 6.0D-01
+ Vector   17  Occ=2.000000D+00  E=-3.016497D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.505869  2 F  pz                14      0.400094  2 F  pz         
-    16      0.279063  2 F  px                17     -0.265631  2 F  py         
-    12      0.221545  2 F  px                13     -0.219768  2 F  py         
+    16      0.517226  2 F  px                12      0.399375  2 F  px         
+    18     -0.377444  2 F  pz                14     -0.291443  2 F  pz         
 
- Vector   18  Occ=2.000000D+00  E=-3.333987D-01
-              MO Center=  4.3D-01,  2.1D+00,  1.2D+00, r^2= 2.2D+00
+ Vector   18  Occ=2.000000D+00  E=-3.016265D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.503687  2 F  py                13      0.408513  2 F  py         
-     6      0.306430  1 C  s                 18      0.247898  2 F  pz         
-     9      0.235467  1 C  pz                20     -0.222313  3 H  s          
-    14      0.200231  2 F  pz                36     -0.160026  6 Cl py         
-     5      0.154147  1 C  pz         
+    17      0.549586  2 F  py                13      0.424338  2 F  py         
+    18      0.333271  2 F  pz                14      0.257318  2 F  pz         
 
- Vector   19  Occ=0.000000D+00  E= 1.541570D-01
-              MO Center=  3.8D-02,  8.2D-02,  5.0D-02, r^2= 2.5D+00
+ Vector   19  Occ=0.000000D+00  E=-5.840933D-02
+              MO Center= -3.6D-01,  9.1D-01, -2.7D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.845237  1 C  py                36      0.642278  6 Cl py         
-     6     -0.570205  1 C  s                  4      0.377491  1 C  py         
-    34      0.338166  6 Cl s                 32      0.290032  6 Cl py         
-    30      0.155727  6 Cl s          
+    20      0.526844  3 H  s                  6     -0.438648  1 C  s          
+    24      0.365429  5 H  s                  9     -0.241405  1 C  pz         
+     8      0.230518  1 C  py                19      0.205945  3 H  s          
+     5     -0.193616  1 C  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.072155D-01
-              MO Center= -3.7D-01,  7.8D-01, -4.6D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 3.761486D-02
+              MO Center= -2.6D-01,  7.6D-01, -4.4D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.996752  1 C  s                 24     -1.364526  5 H  s          
-    22     -1.338081  4 H  s                  9     -0.588093  1 C  pz         
-     7     -0.394963  1 C  px                20     -0.251187  3 H  s          
-     8      0.232324  1 C  py                30      0.157793  6 Cl s          
+     8      0.602968  1 C  py                20     -0.461242  3 H  s          
+     4      0.360392  1 C  py                 7     -0.243930  1 C  px         
+     6      0.197962  1 C  s                 24     -0.198193  5 H  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.487817D-01
-              MO Center= -3.4D-01,  7.8D-01, -4.8D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 1.031938D-01
+              MO Center= -9.9D-01,  3.8D-01, -9.4D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.528135  4 H  s                 24     -1.499155  5 H  s          
-     7     -1.235675  1 C  px                 9      0.743689  1 C  pz         
-     3     -0.248269  1 C  px                 8     -0.167221  1 C  py         
+    24      0.804529  5 H  s                  7      0.473708  1 C  px         
+     9      0.390789  1 C  pz                20     -0.383807  3 H  s          
+     3      0.272426  1 C  px                 8      0.243823  1 C  py         
+     6     -0.232641  1 C  s                  5      0.214410  1 C  pz         
+    23      0.191466  5 H  s          
 
- Vector   22  Occ=0.000000D+00  E= 4.697284D-01
-              MO Center=  3.8D-01,  1.1D+00,  8.6D-01, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 3.049737D-01
+              MO Center=  4.2D-01,  5.2D-01, -1.5D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.196827  3 H  s                  9     -1.125415  1 C  pz         
-     6     -0.955442  1 C  s                  7     -0.595944  1 C  px         
-     8     -0.547077  1 C  py                15     -0.387605  2 F  s          
-    17      0.340288  2 F  py                24     -0.334055  5 H  s          
-    22     -0.329831  4 H  s                  5     -0.199414  1 C  pz         
+    22      2.031095  4 H  s                  6     -1.331527  1 C  s          
+     9      0.805531  1 C  pz                 7     -0.739946  1 C  px         
+     3     -0.198663  1 C  px                 5      0.195885  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.331149D-01
-              MO Center=  3.5D-01, -1.7D+00,  2.1D-01, r^2= 2.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.238587D-01
+              MO Center=  9.8D-01, -2.4D+00,  1.2D+00, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.702068  6 Cl s                 34     -1.672494  6 Cl s          
-    32     -0.490920  6 Cl py                26     -0.386823  6 Cl s          
-    36      0.338100  6 Cl py                 8     -0.197006  1 C  py         
+    30      1.811810  6 Cl s                 34     -1.669071  6 Cl s          
+    26     -0.433105  6 Cl s                  4     -0.177228  1 C  py         
 
- Vector   24  Occ=0.000000D+00  E= 8.123223D-01
-              MO Center=  2.6D-01, -1.1D+00,  2.0D-01, r^2= 2.4D+00
+ Vector   24  Occ=0.000000D+00  E= 8.318850D-01
+              MO Center=  7.6D-01, -2.0D+00,  8.9D-01, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.028962  6 Cl pz                37     -0.937328  6 Cl pz         
-    31      0.470422  6 Cl px                35     -0.424058  6 Cl px         
-    29     -0.298017  6 Cl pz                 9     -0.274609  1 C  pz         
-    36     -0.242444  6 Cl py                19      0.240884  3 H  s          
-    32      0.222328  6 Cl py                 5      0.204045  1 C  pz         
+    32      0.822847  6 Cl py                36     -0.746187  6 Cl py         
+    33     -0.508459  6 Cl pz                37      0.460986  6 Cl pz         
+     4     -0.434569  1 C  py                31     -0.376797  6 Cl px         
+    35      0.341750  6 Cl px                 8      0.330745  1 C  py         
+    30     -0.321614  6 Cl s                  5      0.314953  1 C  pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.154219D-01
-              MO Center=  2.5D-01, -1.1D+00,  1.6D-01, r^2= 2.4D+00
+ Vector   25  Occ=0.000000D+00  E= 8.579754D-01
+              MO Center=  6.6D-01, -1.8D+00,  7.6D-01, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.026918  6 Cl px                35     -0.936512  6 Cl px         
-    33     -0.499629  6 Cl pz                37      0.456388  6 Cl pz         
-     7     -0.316884  1 C  px                27     -0.297278  6 Cl px         
-    23     -0.214586  5 H  s                 21      0.202763  4 H  s          
-     3      0.192809  1 C  px                 9      0.162451  1 C  pz         
+    31      0.771969  6 Cl px                33     -0.718890  6 Cl pz         
+    35     -0.714323  6 Cl px                37      0.665445  6 Cl pz         
+     7     -0.527270  1 C  px                 9      0.510523  1 C  pz         
+    21      0.327546  4 H  s                  3      0.323888  1 C  px         
+     5     -0.286990  1 C  pz                 6     -0.235021  1 C  s          
 
- Vector   26  Occ=0.000000D+00  E= 8.794052D-01
-              MO Center=  1.5D-01, -7.1D-01,  8.3D-02, r^2= 3.1D+00
+ Vector   26  Occ=0.000000D+00  E= 8.652612D-01
+              MO Center=  1.0D+00, -2.6D+00,  1.3D+00, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.457994  6 Cl py                34      1.190504  6 Cl s          
-    32     -1.014798  6 Cl py                 8      0.929597  1 C  py         
-    30     -0.831557  6 Cl s                  4     -0.307420  1 C  py         
-    35     -0.289788  6 Cl px                28      0.280103  6 Cl py         
-     6     -0.268351  1 C  s                 21     -0.216985  4 H  s          
+    32      0.754965  6 Cl py                33      0.709667  6 Cl pz         
+    36     -0.701590  6 Cl py                31      0.687514  6 Cl px         
+    37     -0.659466  6 Cl pz                35     -0.638882  6 Cl px         
+    28     -0.219068  6 Cl py                29     -0.205927  6 Cl pz         
+    27     -0.199498  6 Cl px         
 
- Vector   27  Occ=0.000000D+00  E= 9.627160D-01
-              MO Center=  7.2D-02,  3.9D-01,  1.6D-01, r^2= 2.7D+00
+ Vector   27  Occ=0.000000D+00  E= 8.863884D-01
+              MO Center=  4.6D-02, -4.7D-01, -2.7D-02, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.263568  1 C  px                 9     -0.711069  1 C  pz         
-     3     -0.652243  1 C  px                35     -0.561960  6 Cl px         
-    23      0.471302  5 H  s                 21     -0.453769  4 H  s          
-    31      0.391281  6 Cl px                 5      0.365684  1 C  pz         
-    37      0.321083  6 Cl pz                33     -0.224853  6 Cl pz         
+     7      0.839035  1 C  px                 9     -0.835320  1 C  pz         
+    31      0.537983  6 Cl px                21     -0.521288  4 H  s          
+    35     -0.506014  6 Cl px                 3     -0.499335  1 C  px         
+     5      0.469280  1 C  pz                33     -0.390739  6 Cl pz         
+     6      0.370316  1 C  s                 37      0.366964  6 Cl pz         
 
- Vector   28  Occ=0.000000D+00  E= 9.849847D-01
-              MO Center= -1.1D-01,  2.9D-01, -1.4D-01, r^2= 2.6D+00
+ Vector   28  Occ=0.000000D+00  E= 9.801983D-01
+              MO Center=  6.3D-02, -4.2D-01, -1.2D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.283284  1 C  pz                 5     -0.709358  1 C  pz         
-     7      0.700886  1 C  px                37     -0.570502  6 Cl pz         
-     3     -0.409802  1 C  px                19     -0.404547  3 H  s          
-    33      0.392723  6 Cl pz                35     -0.324568  6 Cl px         
-    21      0.313237  4 H  s                 23      0.292864  5 H  s          
+     4      0.789064  1 C  py                 8     -0.742296  1 C  py         
+    32      0.523066  6 Cl py                36     -0.519488  6 Cl py         
+     3     -0.351760  1 C  px                33     -0.349747  6 Cl pz         
+    37      0.347188  6 Cl pz                 7      0.336927  1 C  px         
+     5     -0.320023  1 C  pz                 9      0.311177  1 C  pz         
 
 
  center of mass
  --------------
- x =   0.51071537 y =   0.40125644 z =   0.92405423
+ x =   1.41163390 y =   0.40054905 z =   2.31547199
 
  moments of inertia (a.u.)
  ------------------
-         826.103772666093         -28.509982246179         -24.565907366803
-         -28.509982246179         111.385917379677        -209.259690943094
-         -24.565907366803        -209.259690943094         747.285004598708
+        3056.698711434568          29.181648144747        -142.997629418194
+          29.181648144747         424.571244327633        -420.191180359289
+        -142.997629418194        -420.191180359289        2811.426477309491
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.63   1.99  0.39  1.47  1.23  1.56
-    2 F    9     9.81   1.98  0.42  2.47  1.57  3.36
-    3 H    1     0.63   0.40  0.23
-    4 H    1     0.74   0.47  0.26
-    5 H    1     0.74   0.47  0.27
-    6 Cl  17    17.46   2.00  1.96  5.91  1.09  2.96  0.92  2.63
+    1 C    6     6.19   1.99  0.43  1.08  1.32  1.36
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.52   0.15  0.37
+    4 H    1     0.67   0.49  0.18
+    5 H    1     0.63   0.20  0.42
+    6 Cl  17    17.99   2.00  1.96  5.91  1.04  2.93  1.00  3.16
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -152925,19 +104348,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -1.175463      0.000000     16.526144
-     1   0 1 0     -2.167995      0.000000     15.177300
-     1   0 0 1     -2.482758      0.000000     30.226327
+     1   1 0 0     -4.494062      0.000000     45.649302
+     1   0 1 0     -3.132871      0.000000     13.629285
+     1   0 0 1     -8.669277      0.000000     73.939540
 
-     2   2 0 0    -20.353181      0.000000     19.391370
-     2   1 1 0     -3.316584      0.000000     19.603133
-     2   1 0 1     -2.415281      0.000000     27.113436
-     2   0 2 0    -43.632240      0.000000    360.040607
-     2   0 1 1    -11.062712      0.000000    111.212778
-     2   0 0 2    -25.868268      0.000000     76.102370
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -25.064105      0.000000    115.717624
+     2   1 1 0     -8.180103      0.000000      1.405825
+     2   1 0 1    -11.024908      0.000000    180.972381
+     2   0 2 0   -135.284488      0.000000   1313.481730
+     2   0 1 1    -35.534634      0.000000    224.278648
+     2   0 0 2    -46.207066      0.000000    345.445042
 
                               NWChem Gradients Module
                               -----------------------
@@ -152954,42 +104374,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.128800   1.298055  -0.007492   -0.004540   0.011236  -0.006062
-   2 F       0.970334   5.050522   2.754047   -0.001295   0.003789  -0.002022
-   3 H       0.715032   2.298021   1.638067    0.005414  -0.005339   0.007272
-   4 H       0.759084   1.686135  -1.798232    0.002522   0.001837  -0.001606
-   5 H      -2.165494   1.300667  -0.065050   -0.003484   0.000086   0.001502
-   6 Cl      0.544548  -2.550032   0.335887    0.001383  -0.011610   0.000916
+   1 C      -0.585421   0.813691  -1.232108    0.071930  -0.066107   0.011374
+   2 F       1.931095   9.851460   4.923035    0.000042   0.000124   0.000111
+   3 H       0.361426   3.760717   0.926686    0.021460   0.068326   0.034038
+   4 H       0.758463   0.986389  -2.722545   -0.018985   0.014724   0.007862
+   5 H      -3.361426  -0.071402  -2.819008   -0.075420  -0.014814  -0.055123
+   6 Cl      2.001383  -4.975982   2.449396    0.000973  -0.002252   0.001739
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.39   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     7
- neb: final energy  -595.64715863315939     
+ neb: final energy  -595.25327844533751     
  neb: running bead                     8
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.57556395    0.78276013   -1.24280790     2.000
+     2    2.33458261   11.09435048    5.73659307     1.720
+     3    0.49726387    4.18513265    1.20484326     1.300
+     4    0.70690750    1.03238299   -2.82391700     1.300
+     5   -3.69482738   -0.18704888   -3.35948222     1.300
+     6    2.39243364   -5.89801598    3.12184950     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     27,     0 )       0
+    2 (     32,     0 )       0
+    3 (     27,     0 )       0
+    4 (     14,     0 )       0
+    5 (     24,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      156
+ molecular surface =    162.114 angstrom**2
+ molecular volume  =     96.977 angstrom**3
+ G(cav/disp)       =      1.671 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -152998,31 +104444,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.12464929    1.26722040   -0.00420872     2.000
-     2    1.36994873    4.82899409    3.34971746     1.720
-     3    0.70268318    2.31559979    1.62347297     1.300
-     4    0.74573296    1.68186994   -1.79718652     1.300
-     5   -2.15881100    1.29910186   -0.07725079     1.300
-     6    0.56259370   -2.43317206    0.38509718     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   182 )     182
-    2 (     29,   475 )     475
-    3 (      2,     6 )       6
-    4 (     11,   169 )     169
-    5 (     16,   162 )     162
-    6 (     28,   463 )     463
- number of -cosmo- surface points =      107
- molecular surface =     91.274 angstrom**2
- molecular volume  =     56.301 angstrom**3
- G(cav/disp)       =      1.316 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -153058,7 +104479,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at     335.3s
+ Forming initial guess at     336.5s
 
 
  Loading old vectors from job with title :
@@ -153066,7 +104487,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     335.3s
+ Starting SCF solution at     336.5s
 
 
 
@@ -153079,290 +104500,271 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 107
-rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 107
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.864D+04 #integrals = 1.795D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6516497682  9.72D-03  3.48D-03    329.0
-                 2     -595.6516618808  5.57D-04  4.64D-04    329.1
-                 3     -595.6516621443  1.15D-04  9.81D-05    329.2
-                 4     -595.6516618505  2.13D-05  1.70D-05    329.3
-                 5     -595.6516619214  1.45D-06  1.22D-06    329.3
-                 6     -595.6516620096  7.38D-07  3.20D-07    329.4
+                 1     -595.1614016730  1.85D-02  5.71D-03    336.5
+                 2     -595.1614822126  6.65D-04  4.45D-04    336.7
+                 3     -595.1614823897  1.01D-04  6.11D-05    337.0
+                 4     -595.1614823976  4.61D-05  4.05D-05    337.3
+                 5     -595.1614823969  1.81D-05  1.43D-05    337.5
+                 6     -595.1614823955  8.08D-06  5.28D-06    337.8
+                 7     -595.1614823854  4.00D-06  3.54D-06    338.0
+                 8     -595.1614824128  1.54D-06  1.28D-06    338.1
+                 9     -595.1614824113  7.20D-07  4.69D-07    338.3
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6516620096
- (electrostatic) solvation energy =       595.6516620096 (******** kcal/mol)
+                 sol phase energy =      -595.1614824113
+ (electrostatic) solvation energy =       595.1614824113 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.651662009584
-      One-electron energy =  -1006.287093578135
-      Two-electron energy =    321.006996021289
- Nuclear repulsion energy =     83.155318961316
-             COSMO energy =      6.473116585945
+         Total SCF energy =   -595.161482411315
+      One-electron energy =   -918.537888675363
+      Two-electron energy =    278.383485921227
+ Nuclear repulsion energy =     38.881409069303
+             COSMO energy =      6.111511273519
 
-        Time for solution =      0.5s
+        Time for solution =      1.8s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0699
-    2  -25.8254
-    3  -11.2125
-    4  -10.4620
-    5   -7.9257
-    6   -7.9227
-    7   -7.9227
-    8   -1.2514
-    9   -1.0712
-   10   -0.9031
-   11   -0.5954
-   12   -0.5882
-   13   -0.4769
-   14   -0.4310
-   15   -0.4285
-   16   -0.3591
-   17   -0.3585
-   18   -0.3323
-   19    0.1642
-   20    0.3096
-   21    0.3473
-   22    0.4832
-   23    0.7320
-   24    0.8103
-   25    0.8125
-   26    0.8694
-   27    0.9601
-   28    0.9854
+    1 -103.9779
+    2  -25.7449
+    3  -11.3626
+    4  -10.3674
+    5   -7.8303
+    6   -7.8303
+    7   -7.8303
+    8   -1.1930
+    9   -0.9462
+   10   -0.8898
+   11   -0.5080
+   12   -0.3940
+   13   -0.3683
+   14   -0.3683
+   15   -0.3683
+   16   -0.3019
+   17   -0.3019
+   18   -0.3019
+   19   -0.0902
+   20    0.0382
+   21    0.0539
+   22    0.3040
+   23    0.7296
+   24    0.8590
+   25    0.8665
+   26    0.8668
+   27    0.9027
+   28    0.9507
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.251382D+00
-              MO Center=  7.2D-01,  2.5D+00,  1.8D+00, r^2= 3.9D-01
+ Vector    8  Occ=2.000000D+00  E=-1.193003D+00
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 3.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.821134  2 F  s                 10     -0.252398  2 F  s          
-    11      0.230276  2 F  s          
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.071248D+00
-              MO Center=  2.0D-01, -8.0D-01,  1.4D-01, r^2= 1.3D+00
+ Vector    9  Occ=2.000000D+00  E=-9.462075D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 8.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.512756  6 Cl s                 34      0.423965  6 Cl s          
-    26     -0.409627  6 Cl s                  6      0.298789  1 C  s          
+    34      0.565229  6 Cl s                 30      0.554653  6 Cl s          
+    26     -0.465345  6 Cl s          
 
- Vector   10  Occ=2.000000D+00  E=-9.031342D-01
-              MO Center= -2.3D-02,  3.0D-01, -5.0D-03, r^2= 2.0D+00
+ Vector   10  Occ=2.000000D+00  E=-8.897991D-01
+              MO Center= -5.2D-02,  4.7D-01, -9.9D-01, r^2= 8.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.594498  1 C  s                 34     -0.322085  6 Cl s          
-    30     -0.273058  6 Cl s                 26      0.227972  6 Cl s          
-     1     -0.187345  1 C  s                  2      0.185025  1 C  s          
+     6      0.600135  1 C  s                  2      0.240607  1 C  s          
+    21      0.229658  4 H  s                  1     -0.204999  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-5.953981D-01
-              MO Center= -1.7D-01,  6.0D-01, -1.9D-01, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-5.080073D-01
+              MO Center= -4.5D-01,  4.5D-01, -6.0D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.325824  1 C  px                 7      0.261542  1 C  px         
-    21      0.216976  4 H  s                 23     -0.217006  5 H  s          
-     5     -0.192130  1 C  pz                22      0.166984  4 H  s          
-    24     -0.167560  5 H  s                  9     -0.154571  1 C  pz         
+     6      0.463446  1 C  s                  5      0.302805  1 C  pz         
+     3     -0.270999  1 C  px                 9      0.251525  1 C  pz         
+     7     -0.233376  1 C  px                21     -0.218079  4 H  s          
+    22     -0.201197  4 H  s          
 
- Vector   12  Occ=2.000000D+00  E=-5.882018D-01
-              MO Center=  8.5D-02,  8.1D-01,  2.8D-01, r^2= 1.7D+00
+ Vector   12  Occ=2.000000D+00  E=-3.939975D-01
+              MO Center= -6.6D-01,  5.9D-01, -7.3D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.318952  1 C  pz                 9      0.286943  1 C  pz         
-    19      0.227055  3 H  s                  3      0.175243  1 C  px         
-     7      0.156766  1 C  px         
+    24      0.340810  5 H  s                  9     -0.273961  1 C  pz         
+    20     -0.261185  3 H  s                  7     -0.248474  1 C  px         
+     8     -0.210276  1 C  py                 5     -0.205017  1 C  pz         
+     3     -0.182869  1 C  px                23      0.167465  5 H  s          
+     4     -0.151628  1 C  py         
 
- Vector   13  Occ=2.000000D+00  E=-4.769047D-01
-              MO Center=  2.0D-01, -7.0D-01,  1.7D-01, r^2= 2.4D+00
+ Vector   13  Occ=2.000000D+00  E=-3.683308D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.485370  6 Cl py                36      0.388369  6 Cl py         
-    28     -0.229149  6 Cl py                 8     -0.224679  1 C  py         
-     4     -0.210011  1 C  py         
+    35      0.475308  6 Cl px                31      0.450730  6 Cl px         
+    37     -0.333709  6 Cl pz                33     -0.316471  6 Cl pz         
+    27     -0.215668  6 Cl px                29      0.151425  6 Cl pz         
 
- Vector   14  Occ=2.000000D+00  E=-4.309832D-01
-              MO Center=  3.0D-01, -1.0D+00,  2.7D-01, r^2= 2.0D+00
+ Vector   14  Occ=2.000000D+00  E=-3.683198D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.500792  6 Cl pz                37      0.462571  6 Cl pz         
-    31      0.272964  6 Cl px                35      0.251918  6 Cl px         
-    29     -0.232619  6 Cl pz         
+    37      0.417415  6 Cl pz                33      0.395792  6 Cl pz         
+    35      0.317633  6 Cl px                31      0.301188  6 Cl px         
+    36      0.253468  6 Cl py                32      0.240486  6 Cl py         
+    29     -0.189385  6 Cl pz         
 
- Vector   15  Occ=2.000000D+00  E=-4.285253D-01
-              MO Center=  2.6D-01, -1.2D+00,  1.7D-01, r^2= 1.5D+00
+ Vector   15  Occ=2.000000D+00  E=-3.682907D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.504616  6 Cl px                35      0.467597  6 Cl px         
-    33     -0.281359  6 Cl pz                37     -0.260741  6 Cl pz         
-    27     -0.234273  6 Cl px         
+    36      0.522347  6 Cl py                32      0.495000  6 Cl py         
+    28     -0.236886  6 Cl py                37     -0.231995  6 Cl pz         
+    33     -0.219739  6 Cl pz         
 
- Vector   16  Occ=2.000000D+00  E=-3.590623D-01
-              MO Center=  7.2D-01,  2.6D+00,  1.8D+00, r^2= 4.3D-01
+ Vector   16  Occ=2.000000D+00  E=-3.018937D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.582326  2 F  px                12      0.463726  2 F  px         
-    18     -0.271055  2 F  pz                14     -0.216348  2 F  pz         
+    17      0.493664  2 F  py                18      0.385891  2 F  pz         
+    13      0.381163  2 F  py                14      0.297950  2 F  pz         
+    16      0.181272  2 F  px         
 
- Vector   17  Occ=2.000000D+00  E=-3.585267D-01
-              MO Center=  7.2D-01,  2.5D+00,  1.8D+00, r^2= 4.7D-01
+ Vector   17  Occ=2.000000D+00  E=-3.018864D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.457766  2 F  pz                17     -0.383717  2 F  py         
-    14      0.361924  2 F  pz                13     -0.309202  2 F  py         
-    16      0.235214  2 F  px                12      0.186188  2 F  px         
+    18      0.523919  2 F  pz                14      0.404530  2 F  pz         
+    17     -0.341431  2 F  py                13     -0.263626  2 F  py         
+    16     -0.185487  2 F  px         
 
- Vector   18  Occ=2.000000D+00  E=-3.323171D-01
-              MO Center=  6.2D-01,  2.2D+00,  1.5D+00, r^2= 1.8D+00
+ Vector   18  Occ=2.000000D+00  E=-3.018862D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.450081  2 F  py                13      0.368235  2 F  py         
-    18      0.325337  2 F  pz                 6      0.321700  1 C  s          
-    20     -0.279305  3 H  s                 14      0.266516  2 F  pz         
-     9      0.237283  1 C  pz         
+    16      0.598503  2 F  px                12      0.462118  2 F  px         
+    17     -0.255333  2 F  py                13     -0.197148  2 F  py         
 
- Vector   19  Occ=0.000000D+00  E= 1.641754D-01
-              MO Center=  5.7D-02, -1.1D-02,  6.3D-02, r^2= 2.5D+00
+ Vector   19  Occ=0.000000D+00  E=-9.022486D-02
+              MO Center= -3.7D-01,  1.3D+00, -1.4D-01, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.874658  1 C  py                36      0.727020  6 Cl py         
-     6     -0.710248  1 C  s                 34      0.423499  6 Cl s          
-     4      0.354852  1 C  py                32      0.299830  6 Cl py         
-    30      0.153364  6 Cl s          
+    20      0.594403  3 H  s                 24      0.399687  5 H  s          
+     6     -0.320902  1 C  s                 19      0.251138  3 H  s          
+    23      0.150757  5 H  s          
 
- Vector   20  Occ=0.000000D+00  E= 3.096449D-01
-              MO Center= -3.7D-01,  7.7D-01, -4.7D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 3.818780D-02
+              MO Center= -2.4D-01,  6.2D-01, -5.0D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.962419  1 C  s                 24     -1.375171  5 H  s          
-    22     -1.353446  4 H  s                  9     -0.634105  1 C  pz         
-     7     -0.422063  1 C  px                 8      0.260087  1 C  py         
-    20     -0.190728  3 H  s                 30      0.170822  6 Cl s          
+     8      0.659026  1 C  py                 4      0.400917  1 C  py         
+    20     -0.332776  3 H  s                  7     -0.178987  1 C  px         
 
- Vector   21  Occ=0.000000D+00  E= 3.473394D-01
-              MO Center= -3.4D-01,  7.7D-01, -4.8D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 5.388115D-02
+              MO Center= -9.5D-01,  3.5D-01, -1.0D+00, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.520591  4 H  s                 24     -1.499323  5 H  s          
-     7     -1.237790  1 C  px                 9      0.741173  1 C  pz         
-     3     -0.245612  1 C  px                 8     -0.167604  1 C  py         
+    24      0.645378  5 H  s                  7      0.467780  1 C  px         
+     9      0.361008  1 C  pz                 3      0.300325  1 C  px         
+    20     -0.271130  3 H  s                  5      0.225672  1 C  pz         
+    23      0.193616  5 H  s          
 
- Vector   22  Occ=0.000000D+00  E= 4.831603D-01
-              MO Center=  3.6D-01,  1.1D+00,  8.2D-01, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 3.039934D-01
+              MO Center=  3.8D-01,  5.5D-01, -1.5D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.140917  3 H  s                  9     -1.095329  1 C  pz         
-     6     -0.960539  1 C  s                  7     -0.576067  1 C  px         
-     8     -0.562507  1 C  py                15     -0.362001  2 F  s          
-    17      0.297313  2 F  py                24     -0.298207  5 H  s          
-    22     -0.295040  4 H  s                  5     -0.203446  1 C  pz         
+    22      1.969991  4 H  s                  6     -1.281300  1 C  s          
+     9      0.825436  1 C  pz                 7     -0.669566  1 C  px         
+     5      0.214603  1 C  pz                 3     -0.186992  1 C  px         
 
- Vector   23  Occ=0.000000D+00  E= 7.320269D-01
-              MO Center=  3.6D-01, -1.6D+00,  2.4D-01, r^2= 2.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.295719D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.697103  6 Cl s                 34     -1.701142  6 Cl s          
-    32     -0.505207  6 Cl py                26     -0.381486  6 Cl s          
-    36      0.318999  6 Cl py                 8     -0.244096  1 C  py         
-    28      0.152741  6 Cl py         
+    30      1.858066  6 Cl s                 34     -1.713534  6 Cl s          
+    26     -0.443605  6 Cl s          
 
- Vector   24  Occ=0.000000D+00  E= 8.103039D-01
-              MO Center=  2.8D-01, -1.1D+00,  2.3D-01, r^2= 2.3D+00
+ Vector   24  Occ=0.000000D+00  E= 8.589635D-01
+              MO Center=  1.1D+00, -2.8D+00,  1.4D+00, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.043739  6 Cl pz                37     -0.959267  6 Cl pz         
-    31      0.452531  6 Cl px                35     -0.410200  6 Cl px         
-    29     -0.301394  6 Cl pz                36     -0.289256  6 Cl py         
-    32      0.261416  6 Cl py                19      0.227219  3 H  s          
-     9     -0.221136  1 C  pz                 5      0.178202  1 C  pz         
+    32      0.929060  6 Cl py                36     -0.859547  6 Cl py         
+    33     -0.574018  6 Cl pz                37      0.531055  6 Cl pz         
+    31     -0.447141  6 Cl px                35      0.413698  6 Cl px         
+    28     -0.269970  6 Cl py                 4     -0.264312  1 C  py         
+     9     -0.226485  1 C  pz                 8      0.214375  1 C  py         
 
- Vector   25  Occ=0.000000D+00  E= 8.125326D-01
-              MO Center=  2.7D-01, -1.1D+00,  1.8D-01, r^2= 2.3D+00
+ Vector   25  Occ=0.000000D+00  E= 8.665414D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.044062  6 Cl px                35     -0.960227  6 Cl px         
-    33     -0.490042  6 Cl pz                37      0.451705  6 Cl pz         
-    27     -0.301413  6 Cl px                 7     -0.266308  1 C  px         
-    23     -0.203694  5 H  s                 21      0.189470  4 H  s          
-     3      0.173746  1 C  px                32      0.158490  6 Cl py         
+    31      0.938139  6 Cl px                35     -0.871489  6 Cl px         
+    33     -0.816032  6 Cl pz                37      0.758055  6 Cl pz         
+    27     -0.272259  6 Cl px                29      0.236823  6 Cl pz         
 
- Vector   26  Occ=0.000000D+00  E= 8.693659D-01
-              MO Center=  1.7D-01, -7.4D-01,  1.1D-01, r^2= 3.0D+00
+ Vector   26  Occ=0.000000D+00  E= 8.667765D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.508757  6 Cl py                34      1.302616  6 Cl s          
-    32     -1.002602  6 Cl py                 8      0.987453  1 C  py         
-    30     -0.869781  6 Cl s                 35     -0.337487  6 Cl px         
-     6     -0.327544  1 C  s                  4     -0.309291  1 C  py         
-    28      0.277372  6 Cl py                31      0.242261  6 Cl px         
+    32      0.768535  6 Cl py                33      0.724741  6 Cl pz         
+    36     -0.714018  6 Cl py                37     -0.673329  6 Cl pz         
+    31      0.665219  6 Cl px                35     -0.618029  6 Cl px         
+    28     -0.223029  6 Cl py                29     -0.210321  6 Cl pz         
+    27     -0.193047  6 Cl px         
 
- Vector   27  Occ=0.000000D+00  E= 9.600521D-01
-              MO Center=  6.3D-02,  4.1D-01,  1.6D-01, r^2= 2.6D+00
+ Vector   27  Occ=0.000000D+00  E= 9.026957D-01
+              MO Center= -3.4D-01,  3.0D-01, -4.9D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.262444  1 C  px                 9     -0.725146  1 C  pz         
-     3     -0.655074  1 C  px                35     -0.551813  6 Cl px         
-    23      0.477544  5 H  s                 21     -0.464525  4 H  s          
-     5      0.374764  1 C  pz                31      0.357003  6 Cl px         
-    37      0.321513  6 Cl pz                33     -0.209372  6 Cl pz         
+     9     -0.990095  1 C  pz                 7      0.918080  1 C  px         
+    21     -0.596428  4 H  s                  3     -0.585814  1 C  px         
+     5      0.573415  1 C  pz                 6      0.410373  1 C  s          
+    22     -0.274768  4 H  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.853999D-01
-              MO Center= -1.1D-01,  3.4D-01, -1.4D-01, r^2= 2.4D+00
+ Vector   28  Occ=0.000000D+00  E= 9.506521D-01
+              MO Center= -1.5D-01,  6.9D-02, -4.6D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.304236  1 C  pz                 7      0.730278  1 C  px         
-     5     -0.718727  1 C  pz                37     -0.546807  6 Cl pz         
-     3     -0.420151  1 C  px                19     -0.400339  3 H  s          
-    33      0.345759  6 Cl pz                21      0.325418  4 H  s          
-    23      0.313028  5 H  s                 35     -0.308256  6 Cl px         
+     4      0.907835  1 C  py                 8     -0.785379  1 C  py         
+     3     -0.444080  1 C  px                 7      0.419553  1 C  px         
+     5     -0.281917  1 C  pz                32      0.279908  6 Cl py         
+    36     -0.270591  6 Cl py                 9      0.233059  1 C  pz         
+    33     -0.193912  6 Cl pz                37      0.187433  6 Cl pz         
 
 
  center of mass
  --------------
- x =   0.63035058 y =   0.39429350 z =   1.11322565
+ x =   1.71902925 y =   0.27526923 z =   2.87317417
 
  moments of inertia (a.u.)
  ------------------
-         807.333097104214         -58.849789660559         -46.319690954068
-         -58.849789660559         164.030949001433        -244.842263006304
-         -46.319690954068        -244.842263006304         693.806255784785
+        4011.639695198038          35.883468360824        -194.548513465315
+          35.883468360824         554.209068699868        -501.796945389956
+        -194.548513465315        -501.796945389956        3694.058503197973
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.69   1.99  0.37  1.49  1.24  1.60
-    2 F    9     9.81   1.98  0.42  2.47  1.57  3.36
-    3 H    1     0.65   0.40  0.24
-    4 H    1     0.74   0.47  0.27
-    5 H    1     0.74   0.47  0.27
-    6 Cl  17    17.37   2.00  1.96  5.91  1.10  2.97  0.90  2.53
+    1 C    6     6.18   1.99  0.45  1.03  1.38  1.33
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.42   0.11  0.32
+    4 H    1     0.70   0.49  0.22
+    5 H    1     0.70   0.18  0.52
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -153371,19 +104773,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -1.500650      0.000000     20.435341
-     1   0 1 0     -2.372812      0.000000     14.996916
-     1   0 0 1     -3.046095      0.000000     36.417892
+     1   1 0 0     -5.102307      0.000000     55.738576
+     1   0 1 0     -2.774919      0.000000      9.309910
+     1   0 0 1     -9.978411      0.000000     92.265376
 
-     2   2 0 0    -21.120205      0.000000     28.075105
-     2   1 1 0     -4.946942      0.000000     35.397280
-     2   1 0 1     -4.095715      0.000000     44.954059
-     2   0 2 0    -41.519469      0.000000    330.031642
-     2   0 1 1    -13.229638      0.000000    130.257084
-     2   0 0 2    -29.059064      0.000000    109.378178
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -28.471263      0.000000    162.742424
+     2   1 1 0    -10.247689      0.000000     -5.975445
+     2   1 0 1    -16.800940      0.000000    262.810332
+     2   0 2 0   -168.157775      0.000000   1721.426004
+     2   0 1 1    -42.934592      0.000000    256.696286
+     2   0 0 2    -57.682789      0.000000    491.837258
 
                               NWChem Gradients Module
                               -----------------------
@@ -153400,42 +104799,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.124649   1.267220  -0.004209   -0.002340   0.002447  -0.003782
-   2 F       1.369949   4.828994   3.349717   -0.000309   0.006620   0.000457
-   3 H       0.702683   2.315600   1.623473    0.003268  -0.004055   0.004292
-   4 H       0.745733   1.681870  -1.797187    0.001787   0.001617  -0.001076
-   5 H      -2.158811   1.299102  -0.077251   -0.002056   0.000197   0.001232
-   6 Cl      0.562594  -2.433172   0.385097   -0.000350  -0.006826  -0.001123
+   1 C      -0.575564   0.782760  -1.242808    0.056712  -0.045389   0.023650
+   2 F       2.334583  11.094350   5.736593    0.000027   0.000062   0.000068
+   3 H       0.497264   4.185133   1.204843    0.012734   0.048675   0.023611
+   4 H       0.706908   1.032383  -2.823917   -0.008686   0.008936   0.000441
+   5 H      -3.694827  -0.187049  -3.359482   -0.060814  -0.011978  -0.048099
+   6 Cl      2.392434  -5.898016   3.121849    0.000026  -0.000306   0.000329
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.39   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     8
- neb: final energy  -595.65166200958413     
+ neb: final energy  -595.16148241131475     
  neb: running bead                     9
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.55976350    0.75299240   -1.24878280     2.000
+     2    2.69591837   12.53937255    6.47149617     1.720
+     3    0.62241173    4.69526708    1.47240682     1.300
+     4    0.65410436    1.06928481   -2.93561628     1.300
+     5   -4.01662449   -0.35168419   -3.87370982     1.300
+     6    2.62947152   -6.81633943    3.47332286     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     29,     0 )       0
+    4 (     15,     0 )       0
+    5 (     27,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      161
+ molecular surface =    168.462 angstrom**2
+ molecular volume  =    100.353 angstrom**3
+ G(cav/disp)       =      1.702 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -153444,31 +104869,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.12713522    1.27770078   -0.00569012     2.000
-     2    1.78045480    4.56583758    3.97742343     1.720
-     3    0.68926808    2.31224107    1.60428899     1.300
-     4    0.73192714    1.67936879   -1.80378388     1.300
-     5   -2.15823599    1.30402542   -0.09213918     1.300
-     6    0.61958344   -2.33213043    0.47661243     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   190 )     190
-    2 (     29,   494 )     494
-    3 (      0,     0 )       0
-    4 (     11,   169 )     169
-    5 (     16,   161 )     161
-    6 (     28,   459 )     459
- number of -cosmo- surface points =      104
- molecular surface =     92.443 angstrom**2
- molecular volume  =     57.027 angstrom**3
- G(cav/disp)       =      1.322 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -153504,7 +104904,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at     336.3s
+ Forming initial guess at     338.5s
 
 
  Loading old vectors from job with title :
@@ -153512,7 +104912,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     336.3s
+ Starting SCF solution at     338.5s
 
 
 
@@ -153525,289 +104925,275 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 107 long, buffer is 104
-rtdb_seq_get: "cosmo:qrawe" is 107 long, buffer is 104
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.818D+04 #integrals = 1.771D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6524633232  3.96D-03  1.65D-03    330.0
-                 2     -595.6524654593  1.39D-04  1.16D-04    330.1
-                 3     -595.6524656950  3.13D-05  2.67D-05    330.2
-                 4     -595.6524657509  1.16D-06  7.19D-07    330.3
-                 5     -595.6524657343  4.54D-07  1.55D-07    330.3
+                 1     -595.0933095461  1.27D-02  5.17D-03    338.5
+                 2     -595.0933406337  6.64D-04  5.23D-04    338.7
+                 3     -595.0933412165  5.10D-04  3.64D-04    339.1
+                 4     -595.0933414104  2.60D-04  1.76D-04    339.4
+                 5     -595.0933414726  1.64D-04  1.43D-04    339.8
+                 6     -595.0933415369  8.93D-05  6.02D-05    340.2
+                 7     -595.0933415450  2.30D-05  2.04D-05    340.5
+                 8     -595.0933415446  1.13D-05  9.08D-06    340.7
+                 9     -595.0933415449  5.04D-06  4.67D-06    341.0
+                10     -595.0933415310  3.65D-06  3.00D-06    341.3
+                11     -595.0933415396  1.61D-06  1.34D-06    341.5
+                12     -595.0933415483  1.31D-06  7.59D-07    341.7
+                13     -595.0933415573  8.41D-07  5.25D-07    341.9
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6524657343
- (electrostatic) solvation energy =       595.6524657343 (******** kcal/mol)
+                 sol phase energy =      -595.0933415573
+ (electrostatic) solvation energy =       595.0933415573 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.652465734306
-      One-electron energy =  -1005.393236565427
-      Two-electron energy =    320.527238784152
- Nuclear repulsion energy =     82.750696463848
-             COSMO energy =      6.462835583122
+         Total SCF energy =   -595.093341557277
+      One-electron energy =   -910.273347333142
+      Two-electron energy =    274.327320091134
+ Nuclear repulsion energy =     34.775943419346
+             COSMO energy =      6.076742265385
 
-        Time for solution =      0.4s
+        Time for solution =      3.4s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0759
-    2  -25.8134
-    3  -11.2181
-    4  -10.4686
-    5   -7.9324
-    6   -7.9291
-    7   -7.9291
-    8   -1.2383
-    9   -1.0830
-   10   -0.9077
-   11   -0.6003
-   12   -0.5956
-   13   -0.4853
-   14   -0.4338
-   15   -0.4325
-   16   -0.3485
-   17   -0.3484
-   18   -0.3295
-   19    0.1664
-   20    0.3092
-   21    0.3441
-   22    0.4632
-   23    0.7304
-   24    0.8090
-   25    0.8097
-   26    0.8642
-   27    0.9545
-   28    0.9782
+    1 -103.9778
+    2  -25.7453
+    3  -11.3569
+    4  -10.3674
+    5   -7.8303
+    6   -7.8303
+    7   -7.8303
+    8   -1.1934
+    9   -0.9463
+   10   -0.8778
+   11   -0.4988
+   12   -0.3684
+   13   -0.3684
+   14   -0.3684
+   15   -0.3424
+   16   -0.3023
+   17   -0.3023
+   18   -0.3023
+   19   -0.1112
+   20    0.0164
+   21    0.0371
+   22    0.2948
+   23    0.7300
+   24    0.8657
+   25    0.8667
+   26    0.8667
+   27    0.9185
+   28    0.9229
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.238307D+00
-              MO Center=  9.4D-01,  2.4D+00,  2.1D+00, r^2= 3.8D-01
+ Vector    8  Occ=2.000000D+00  E=-1.193421D+00
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 3.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.826090  2 F  s                 10     -0.253046  2 F  s          
-    11      0.230060  2 F  s          
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.082956D+00
-              MO Center=  2.2D-01, -7.3D-01,  1.8D-01, r^2= 1.3D+00
+ Vector    9  Occ=2.000000D+00  E=-9.462856D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 8.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.508972  6 Cl s                 34      0.411457  6 Cl s          
-    26     -0.405193  6 Cl s                  6      0.312321  1 C  s          
+    34      0.565311  6 Cl s                 30      0.554588  6 Cl s          
+    26     -0.465337  6 Cl s          
 
- Vector   10  Occ=2.000000D+00  E=-9.077086D-01
-              MO Center= -7.1D-03,  2.8D-01,  1.4D-02, r^2= 2.0D+00
+ Vector   10  Occ=2.000000D+00  E=-8.777660D-01
+              MO Center= -5.1D-02,  4.7D-01, -1.0D+00, r^2= 8.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.591608  1 C  s                 34     -0.332457  6 Cl s          
-    30     -0.284315  6 Cl s                 26      0.235902  6 Cl s          
-     1     -0.185613  1 C  s                  2      0.182760  1 C  s          
+     6      0.600736  1 C  s                  2      0.246603  1 C  s          
+    21      0.226210  4 H  s                  1     -0.205984  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.002621D-01
-              MO Center= -1.5D-01,  5.9D-01, -1.9D-01, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-4.987536D-01
+              MO Center= -3.7D-01,  4.2D-01, -5.7D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.320732  1 C  px                 7      0.260348  1 C  px         
-    21      0.218034  4 H  s                 23     -0.211599  5 H  s          
-     5     -0.201614  1 C  pz                 9     -0.164902  1 C  pz         
-    22      0.163198  4 H  s                 24     -0.159051  5 H  s          
+     6      0.500034  1 C  s                  5      0.344552  1 C  pz         
+     9      0.293326  1 C  pz                 3     -0.232593  1 C  px         
+    21     -0.217649  4 H  s                 22     -0.214454  4 H  s          
+     7     -0.195092  1 C  px         
 
- Vector   12  Occ=2.000000D+00  E=-5.956297D-01
-              MO Center=  5.8D-02,  7.4D-01,  2.4D-01, r^2= 1.6D+00
+ Vector   12  Occ=2.000000D+00  E=-3.684422D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.318002  1 C  pz                 9      0.283390  1 C  pz         
-    19      0.230559  3 H  s                  3      0.187194  1 C  px         
-     7      0.165720  1 C  px         
+    36      0.491961  6 Cl py                32      0.466268  6 Cl py         
+    37     -0.303240  6 Cl pz                33     -0.287403  6 Cl pz         
+    28     -0.223129  6 Cl py         
 
- Vector   13  Occ=2.000000D+00  E=-4.853218D-01
-              MO Center=  2.2D-01, -6.8D-01,  1.9D-01, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.684246D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.481036  6 Cl py                36      0.371415  6 Cl py         
-     8     -0.236839  1 C  py                 4     -0.225811  1 C  py         
-    28     -0.226661  6 Cl py         
+    35      0.406479  6 Cl px                31      0.385326  6 Cl px         
+    37     -0.380097  6 Cl pz                33     -0.360324  6 Cl pz         
+    27     -0.184387  6 Cl px                29      0.172422  6 Cl pz         
+    36     -0.172681  6 Cl py                32     -0.163689  6 Cl py         
 
- Vector   14  Occ=2.000000D+00  E=-4.337630D-01
-              MO Center=  3.3D-01, -1.0D+00,  3.0D-01, r^2= 1.9D+00
+ Vector   14  Occ=2.000000D+00  E=-3.684224D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.498354  6 Cl pz                37      0.457118  6 Cl pz         
-    31      0.273838  6 Cl px                35      0.251122  6 Cl px         
-    29     -0.230931  6 Cl pz         
+    35      0.410772  6 Cl px                31      0.389402  6 Cl px         
+    37      0.321090  6 Cl pz                33      0.304383  6 Cl pz         
+    36      0.260155  6 Cl py                32      0.246629  6 Cl py         
+    27     -0.186337  6 Cl px         
 
- Vector   15  Occ=2.000000D+00  E=-4.325085D-01
-              MO Center=  2.9D-01, -1.1D+00,  2.1D-01, r^2= 1.5D+00
+ Vector   15  Occ=2.000000D+00  E=-3.424396D-01
+              MO Center= -1.1D+00,  3.2D-01, -1.2D+00, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.501280  6 Cl px                35      0.460780  6 Cl px         
-    33     -0.288291  6 Cl pz                37     -0.264998  6 Cl pz         
-    27     -0.232235  6 Cl px         
+    24      0.489433  5 H  s                  7     -0.271777  1 C  px         
+     9     -0.244837  1 C  pz                20     -0.196865  3 H  s          
+     3     -0.189507  1 C  px                23      0.190193  5 H  s          
+     8     -0.172575  1 C  py                 5     -0.169873  1 C  pz         
 
- Vector   16  Occ=2.000000D+00  E=-3.484647D-01
-              MO Center=  9.4D-01,  2.4D+00,  2.1D+00, r^2= 4.3D-01
+ Vector   16  Occ=2.000000D+00  E=-3.023130D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.597454  2 F  px                12      0.474653  2 F  px         
-    18     -0.238298  2 F  pz                14     -0.189585  2 F  pz         
+    17      0.514610  2 F  py                13      0.397336  2 F  py         
+    18      0.369132  2 F  pz                14      0.285010  2 F  pz         
+    16      0.156188  2 F  px         
 
- Vector   17  Occ=2.000000D+00  E=-3.483779D-01
-              MO Center=  9.4D-01,  2.4D+00,  2.1D+00, r^2= 4.3D-01
+ Vector   17  Occ=2.000000D+00  E=-3.023046D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.487404  2 F  py                18     -0.400496  2 F  pz         
-    13      0.388042  2 F  py                14     -0.317420  2 F  pz         
+    18      0.486907  2 F  pz                14      0.375952  2 F  pz         
+    16     -0.362071  2 F  px                12     -0.279563  2 F  px         
+    17     -0.239369  2 F  py                13     -0.184822  2 F  py         
 
- Vector   18  Occ=2.000000D+00  E=-3.295039D-01
-              MO Center=  8.5D-01,  2.2D+00,  1.9D+00, r^2= 1.3D+00
+ Vector   18  Occ=2.000000D+00  E=-3.023044D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.406014  2 F  pz                17      0.380225  2 F  py         
-    14      0.331560  2 F  pz                20     -0.318114  3 H  s          
-     6      0.308852  1 C  s                 13      0.309985  2 F  py         
-     9      0.212752  1 C  pz                16      0.185402  2 F  px         
-    12      0.151485  2 F  px         
+    16      0.519597  2 F  px                12      0.401193  2 F  px         
+    17     -0.321487  2 F  py                13     -0.248227  2 F  py         
+    18      0.228334  2 F  pz                14      0.176301  2 F  pz         
 
- Vector   19  Occ=0.000000D+00  E= 1.663595D-01
-              MO Center=  7.5D-02, -3.6D-02,  8.4D-02, r^2= 2.5D+00
+ Vector   19  Occ=0.000000D+00  E=-1.112011D-01
+              MO Center= -1.1D-01,  1.9D+00,  2.3D-01, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.880475  1 C  py                 6     -0.793437  1 C  s          
-    36      0.765548  6 Cl py                34      0.470159  6 Cl s          
-     4      0.342829  1 C  py                32      0.303644  6 Cl py         
-     7     -0.161086  1 C  px                35     -0.157449  6 Cl px         
+    20      0.653542  3 H  s                 24      0.330270  5 H  s          
+    19      0.301815  3 H  s                  6     -0.174166  1 C  s          
 
- Vector   20  Occ=0.000000D+00  E= 3.092184D-01
-              MO Center= -3.7D-01,  7.8D-01, -4.8D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 1.644954D-02
+              MO Center= -8.8D-01,  4.0D-01, -1.0D+00, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.957756  1 C  s                 24     -1.376522  5 H  s          
-    22     -1.357766  4 H  s                  9     -0.644041  1 C  pz         
-     7     -0.426586  1 C  px                 8      0.264043  1 C  py         
-    20     -0.184584  3 H  s                 30      0.177273  6 Cl s          
+    24      0.542813  5 H  s                  7      0.378148  1 C  px         
+     9      0.301878  1 C  pz                 8      0.279999  1 C  py         
+    20     -0.268148  3 H  s                  3      0.263681  1 C  px         
+     5      0.206788  1 C  pz                 4      0.191677  1 C  py         
+    23      0.173062  5 H  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.440679D-01
-              MO Center= -3.5D-01,  7.7D-01, -4.8D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.710656D-02
+              MO Center= -3.1D-01,  4.3D-01, -6.5D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.518452  4 H  s                 24     -1.500508  5 H  s          
-     7     -1.238303  1 C  px                 9      0.739743  1 C  pz         
-     3     -0.244365  1 C  px                 8     -0.163386  1 C  py         
+     8      0.607029  1 C  py                 4      0.364810  1 C  py         
+     7     -0.328992  1 C  px                 3     -0.202329  1 C  px         
 
- Vector   22  Occ=0.000000D+00  E= 4.632398D-01
-              MO Center=  3.5D-01,  1.2D+00,  8.1D-01, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 2.947989D-01
+              MO Center=  3.3D-01,  5.6D-01, -1.5D+00, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.060229  3 H  s                  9     -1.085875  1 C  pz         
-     6     -0.919279  1 C  s                  7     -0.571296  1 C  px         
-     8     -0.535371  1 C  py                22     -0.315365  4 H  s          
-    24     -0.314548  5 H  s                 15     -0.270727  2 F  s          
-     5     -0.210752  1 C  pz                18      0.208077  2 F  pz         
+    22      1.883246  4 H  s                  6     -1.202308  1 C  s          
+     9      0.828976  1 C  pz                 7     -0.600190  1 C  px         
+     5      0.234265  1 C  pz                 3     -0.176379  1 C  px         
+     8     -0.161838  1 C  py         
 
- Vector   23  Occ=0.000000D+00  E= 7.303732D-01
-              MO Center=  4.0D-01, -1.6D+00,  3.0D-01, r^2= 2.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.299533D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34     -1.717485  6 Cl s                 30      1.696630  6 Cl s          
-    32     -0.504628  6 Cl py                26     -0.379444  6 Cl s          
-    36      0.304569  6 Cl py                 8     -0.261431  1 C  py         
-    28      0.152738  6 Cl py         
+    30      1.861647  6 Cl s                 34     -1.716947  6 Cl s          
+    26     -0.444425  6 Cl s          
 
- Vector   24  Occ=0.000000D+00  E= 8.089977D-01
-              MO Center=  3.1D-01, -1.0D+00,  2.6D-01, r^2= 2.3D+00
+ Vector   24  Occ=0.000000D+00  E= 8.657006D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.002618  6 Cl pz                37     -0.924846  6 Cl pz         
-    31      0.526331  6 Cl px                35     -0.480199  6 Cl px         
-    36     -0.324987  6 Cl py                32      0.306946  6 Cl py         
-    29     -0.289060  6 Cl pz                19      0.219280  3 H  s          
-     9     -0.206576  1 C  pz                 5      0.156186  1 C  pz         
+    32      0.993930  6 Cl py                36     -0.922915  6 Cl py         
+    33     -0.598453  6 Cl pz                37      0.555693  6 Cl pz         
+    31     -0.436198  6 Cl px                35      0.405034  6 Cl px         
+    28     -0.288491  6 Cl py                29      0.173703  6 Cl pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.096782D-01
-              MO Center=  2.9D-01, -1.0D+00,  2.3D-01, r^2= 2.3D+00
+ Vector   25  Occ=0.000000D+00  E= 8.666827D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.007282  6 Cl px                35     -0.929907  6 Cl px         
-    33     -0.570713  6 Cl pz                37      0.527455  6 Cl pz         
-    27     -0.290443  6 Cl px                 7     -0.247032  1 C  px         
-    23     -0.196641  5 H  s                 21      0.194190  4 H  s          
-     3      0.164098  1 C  px                29      0.164556  6 Cl pz         
+    31      0.912662  6 Cl px                33     -0.845199  6 Cl pz         
+    35     -0.847860  6 Cl px                37      0.785186  6 Cl pz         
+    27     -0.264862  6 Cl px                29      0.245284  6 Cl pz         
 
- Vector   26  Occ=0.000000D+00  E= 8.642281D-01
-              MO Center=  2.1D-01, -7.3D-01,  1.6D-01, r^2= 2.9D+00
+ Vector   26  Occ=0.000000D+00  E= 8.666962D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.523032  6 Cl py                34      1.344908  6 Cl s          
-     8      1.000009  1 C  py                32     -0.995777  6 Cl py         
-    30     -0.878439  6 Cl s                 35     -0.368912  6 Cl px         
-     6     -0.352287  1 C  s                  4     -0.305874  1 C  py         
-    37     -0.283043  6 Cl pz                28      0.276129  6 Cl py         
+    32      0.738355  6 Cl py                31      0.729806  6 Cl px         
+    33      0.693834  6 Cl pz                36     -0.685933  6 Cl py         
+    35     -0.677992  6 Cl px                37     -0.644574  6 Cl pz         
+    28     -0.214277  6 Cl py                27     -0.211795  6 Cl px         
+    29     -0.201356  6 Cl pz         
 
- Vector   27  Occ=0.000000D+00  E= 9.544858D-01
-              MO Center=  6.6D-02,  4.3D-01,  1.6D-01, r^2= 2.6D+00
+ Vector   27  Occ=0.000000D+00  E= 9.184695D-01
+              MO Center= -4.2D-01,  3.9D-01, -4.5D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.264166  1 C  px                 9     -0.728680  1 C  pz         
-     3     -0.655544  1 C  px                35     -0.556797  6 Cl px         
-    23      0.475210  5 H  s                 21     -0.467169  4 H  s          
-     5      0.376801  1 C  pz                31      0.350031  6 Cl px         
-    37      0.322612  6 Cl pz                33     -0.203005  6 Cl pz         
+     9      1.079616  1 C  pz                 7     -0.784676  1 C  px         
+     5     -0.709125  1 C  pz                21      0.526786  4 H  s          
+     3      0.518274  1 C  px                 6     -0.325347  1 C  s          
+    22      0.269472  4 H  s                 19     -0.153065  3 H  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.781729D-01
-              MO Center= -1.1D-01,  3.6D-01, -1.3D-01, r^2= 2.4D+00
+ Vector   28  Occ=0.000000D+00  E= 9.229217D-01
+              MO Center= -7.6D-02,  1.1D+00, -2.3D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.343268  1 C  pz                 7      0.744799  1 C  px         
-     5     -0.716121  1 C  pz                37     -0.538381  6 Cl pz         
-    19     -0.437695  3 H  s                  3     -0.408136  1 C  px         
-    33      0.324206  6 Cl pz                21      0.314069  4 H  s          
-    23      0.302877  5 H  s                 35     -0.295503  6 Cl px         
+     4      0.855801  1 C  py                 8     -0.725414  1 C  py         
+    19      0.665665  3 H  s                 20     -0.456300  3 H  s          
+     7     -0.231987  1 C  px                21      0.202573  4 H  s          
+     5      0.178146  1 C  pz                 3      0.156582  1 C  px         
 
 
  center of mass
  --------------
- x =   0.77145851 y =   0.37484999 z =   1.33161482
+ x =   1.93778249 y =   0.20813807 z =   3.24742355
 
  moments of inertia (a.u.)
  ------------------
-         798.131484712407         -82.023346802743         -73.985627791602
-         -82.023346802743         230.540606014895        -272.187554822196
-         -73.985627791602        -272.187554822196         644.584208319689
+        5173.948005018860          12.326325164549        -239.741386057767
+          12.326325164549         676.308045172104        -661.053280619752
+        -239.741386057767        -661.053280619752        4780.919319780333
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.71   1.99  0.37  1.51  1.24  1.60
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.38
-    3 H    1     0.68   0.42  0.26
-    4 H    1     0.73   0.47  0.26
-    5 H    1     0.73   0.47  0.26
-    6 Cl  17    17.32   2.00  1.96  5.91  1.10  2.97  0.89  2.48
+    1 C    6     6.10   1.99  0.48  0.98  1.41  1.24
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.21   0.05  0.16
+    4 H    1     0.72   0.48  0.25
+    5 H    1     0.96   0.21  0.75
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -153816,19 +105202,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -1.912374      0.000000     25.057160
-     1   0 1 0     -2.438784      0.000000     14.408161
-     1   0 0 1     -3.733023      0.000000     43.573447
+     1   1 0 0     -4.642570      0.000000     62.865592
+     1   0 1 0     -1.864011      0.000000      6.907405
+     1   0 0 1     -9.915103      0.000000    104.460338
 
-     2   2 0 0    -22.214415      0.000000     40.821966
-     2   1 1 0     -6.461121      0.000000     47.633158
-     2   1 0 1     -6.383283      0.000000     68.743469
-     2   0 2 0    -39.512346      0.000000    299.744341
-     2   0 1 1    -15.336652      0.000000    145.063055
-     2   0 0 2    -33.247230      0.000000    152.076847
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -34.653070      0.000000    201.780364
+     2   1 1 0    -13.471237      0.000000      2.054237
+     2   1 0 1    -25.023432      0.000000    331.030309
+     2   0 2 0   -206.703993      0.000000   2231.699560
+     2   0 1 1    -52.806300      0.000000    327.350316
+     2   0 0 2    -70.691068      0.000000    617.158086
 
                               NWChem Gradients Module
                               -----------------------
@@ -153845,121 +105228,146 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.127135   1.277701  -0.005690   -0.001563  -0.001448  -0.003422
-   2 F       1.780455   4.565838   3.977423    0.002379   0.007648   0.006295
-   3 H       0.689268   2.312241   1.604289    0.000731  -0.002673   0.000031
-   4 H       0.731927   1.679369  -1.803784    0.000483   0.000122  -0.001130
-   5 H      -2.158236   1.304025  -0.092139   -0.001329  -0.000172  -0.000049
-   6 Cl      0.619583  -2.332130   0.476612   -0.000701  -0.003476  -0.001725
+   1 C      -0.559764   0.752992  -1.248783    0.043699  -0.010477   0.041022
+   2 F       2.695918  12.539373   6.471496    0.000025   0.000067   0.000062
+   3 H       0.622412   4.695267   1.472407    0.003785   0.017301   0.008067
+   4 H       0.654104   1.069285  -2.935616    0.003193   0.005658  -0.008869
+   5 H      -4.016624  -0.351684  -3.873710   -0.050721  -0.012447  -0.040362
+   6 Cl      2.629472  -6.816339   3.473323    0.000018  -0.000102   0.000079
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     9
- neb: final energy  -595.65246573430613     
- neb: sum0a,sum0b,sum0,sum0_old=   1.9111191249096115E-002   1.5861780299357087E-002   1.5861780299357087E-002   1.9111191249096115E-002                    1 T  0.10000000000000002     
- neb: imax,Gmax=                  114   4.2552247999569200E-002
+ neb: final energy  -595.09334155727720     
+ neb: sum0a,sum0b,sum0,sum0_old=  0.45024023621198367       0.33381348227634983       0.33381348227634983       0.45024023621198367                         1 T  0.10000000000000002     
+ neb: imax,Gmax=                   35  0.22847529751550610     
 
- neb: Path Energy #                    5
+ neb: Path Energy #                    3
  neb: ----------------------------
- neb:                     1  -595.76264208007558     
- neb:                     2  -595.75884593118019     
- neb:                     3  -595.73798684069607     
- neb:                     4  -595.68701633051080     
- neb:                     5  -595.64506096869923     
- neb:                     6  -595.64043128521041     
- neb:                     7  -595.64715863315939     
- neb:                     8  -595.65166200958413     
- neb:                     9  -595.65246573430613     
- neb:                    10  -595.64653344787507     
+ neb:                     1  -595.65115723259021     
+ neb:                     2  -595.48382522599354     
+ neb:                     3  -595.58286897209086     
+ neb:                     4  -595.57434875006163     
+ neb:                     5  -595.51156342534375     
+ neb:                     6  -595.36819822014706     
+ neb:                     7  -595.25327844533751     
+ neb:                     8  -595.16148241131475     
+ neb:                     9  -595.09334155727720     
+ neb:                    10  -595.04783025341237     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.595E+03                                                                           *
+ neb:   :                                                                                  *
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                          *        
+ neb:   :                                                                                   
+ neb:   :                                                                 *                 
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                       *                           
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                 *                                                                 
+ neb:   :                                              *                                    
+ neb:   :                                                                                   
+ neb:   :                           *        *                                              
+ neb:   :                                                                                   
+ neb: -0.596E+03 *                                                                          
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.550E+01                            0.100E+02
+ neb:                                            Path
 
-
- XYZ FILE for bead_list:bead_list                                         
+ XYZ FILE for bead_list:bead                                              
  ------------------------------------------
                     6
- energy=  -595.76264208007558     
-C          -0.129967    1.217025    0.011417
-F          -0.349175    2.621331   -0.010145
-H           0.429645    0.964579    0.895286
-H           0.422060    0.933614   -0.867230
-H          -1.081276    0.715716    0.024032
-Cl          0.244232   -1.971061   -0.001723
+energy=   -595.651157
+C          -0.242172    0.528714   -0.336648
+F           0.328794    2.985738    1.251552
+H           0.032035    1.308003    0.323185
+H           0.261046    0.507589   -1.282406
+H          -1.287512    0.305184   -0.406538
+Cl          0.443329   -1.154023    0.502493
                     6
- energy=  -595.75884593118019     
-C          -0.127450    1.212842    0.018857
-F          -0.229557    2.626313    0.187329
-H           0.432096    0.934782    0.887555
-H           0.407087    0.937442   -0.885661
-H          -1.093481    0.726132   -0.005364
-Cl          0.312509   -1.807520    0.158532
+energy=   -595.483825
+C          -0.257304    0.547860   -0.378464
+F          -0.003971    2.307660    0.833122
+H           0.120944    1.106815    0.279605
+H           0.275003    0.516856   -1.227688
+H          -1.172673    0.408847   -0.122332
+Cl          0.334749   -0.762837    0.380222
                     6
- energy=  -595.73798684069607     
-C          -0.113257    1.185010    0.028115
-F          -0.077636    2.629760    0.456740
-H           0.427693    0.919287    0.888040
-H           0.397640    0.943589   -0.912536
-H          -1.114743    0.729915   -0.021196
-Cl          0.328912   -1.675815    0.188292
+energy=   -595.582869
+C          -0.322099    0.534559   -0.625214
+F           0.243939    2.508572    1.444075
+H          -0.085788    1.384721   -0.045940
+H           0.431142    0.501653   -1.334313
+H          -1.198657    0.376334   -0.070974
+Cl          0.402816   -0.962721    0.638684
                     6
- energy=  -595.68701633051080     
-C          -0.104023    1.057804    0.017274
-F           0.059413    2.677331    0.700674
-H           0.430413    0.983507    0.904242
-H           0.408472    0.925870   -0.933748
-H          -1.134565    0.711227   -0.024670
-Cl          0.319132   -1.601767    0.182230
+energy=   -595.574349
+C          -0.309976    0.516295   -0.594583
+F           0.575114    3.216753    1.772365
+H          -0.143745    1.462780    0.049290
+H           0.411002    0.515071   -1.413197
+H          -1.402660    0.364473   -0.399118
+Cl          0.524033   -1.402869    0.793573
                     6
- energy=  -595.64506096869923     
-C          -0.089776    0.891493    0.001182
-F           0.178636    2.733080    0.918071
-H           0.415242    1.079366    0.900009
-H           0.414006    0.912509   -0.947631
-H          -1.146276    0.697819   -0.028399
-Cl          0.308415   -1.527859    0.175640
+energy=   -595.511563
+C          -0.285798    0.490991   -0.552826
+F           0.547660    3.961015    1.850384
+H          -0.016744    1.570618    0.213284
+H           0.397264    0.520604   -1.424389
+H          -1.425387    0.202804   -1.015426
+Cl          0.530187   -1.626723    0.787192
                     6
- energy=  -595.64043128521041     
-C          -0.073244    0.750698   -0.004321
-F           0.324007    2.738262    1.166363
-H           0.392521    1.169939    0.882359
-H           0.412133    0.903527   -0.951315
-H          -1.146664    0.691498   -0.031990
-Cl          0.297513   -1.431214    0.169168
+energy=   -595.368198
+C          -0.324418    0.478753   -0.634388
+F           0.839308    4.558019    2.187967
+H           0.113139    1.785898    0.318693
+H           0.401667    0.522759   -1.433468
+H          -1.614259   -0.023604   -1.230321
+Cl          0.809379   -2.139935    0.926788
                     6
- energy=  -595.64715863315939     
-C          -0.068158    0.686901   -0.003965
-F           0.513478    2.672620    1.457378
-H           0.378378    1.216060    0.866827
-H           0.401690    0.892264   -0.951583
-H          -1.145930    0.688283   -0.034423
-Cl          0.288162   -1.349418    0.177744
+energy=   -595.253278
+C          -0.309792    0.430587   -0.652003
+F           1.021891    5.213166    2.605157
+H           0.191258    1.990085    0.490381
+H           0.401361    0.521975   -1.440708
+H          -1.778789   -0.037784   -1.491754
+Cl          1.059086   -2.633175    1.296164
                     6
- energy=  -595.65166200958413     
-C          -0.065962    0.670584   -0.002227
-F           0.724945    2.555393    1.772593
-H           0.371844    1.225362    0.859105
-H           0.394625    0.890007   -0.951030
-H          -1.142393    0.687455   -0.040879
-Cl          0.297712   -1.287579    0.203785
+energy=   -595.161482
+C          -0.304575    0.414219   -0.657665
+F           1.235407    5.870875    3.035673
+H           0.263141    2.214676    0.637575
+H           0.374079    0.546313   -1.494352
+H          -1.955218   -0.098982   -1.777761
+Cl          1.266021   -3.121094    1.652011
                     6
- energy=  -595.65246573430613     
-C          -0.067277    0.676130   -0.003011
-F           0.942176    2.416136    2.104761
-H           0.364745    1.223585    0.848953
-H           0.387319    0.888683   -0.954521
-H          -1.142089    0.690060   -0.048758
-Cl          0.327869   -1.234110    0.252212
+energy=   -595.093342
+C          -0.296214    0.398466   -0.660827
+F           1.426618    6.635548    3.424567
+H           0.329366    2.484627    0.779164
+H           0.346137    0.565841   -1.553461
+H          -2.125505   -0.186103   -2.049878
+Cl          1.391456   -3.607050    1.838003
                     6
- energy=  -595.64653344787507     
-C          -0.070309    0.672750   -0.008802
-F           1.170357    2.324796    2.451155
-H           0.361034    1.219690    0.837745
-H           0.388108    0.888905   -0.955178
-H          -1.143740    0.692089   -0.050320
-Cl          0.362171   -1.189840    0.319491
+energy=   -595.047830
+C          -0.278489    0.392031   -0.644219
+F           1.618810    7.399685    3.810026
+H           0.393519    2.748464    0.912445
+H           0.325709    0.588209   -1.628685
+H          -2.315267   -0.279580   -2.341241
+Cl          1.521820   -4.094653    2.013293
 
       
      NEB Method
@@ -153968,6 +105376,7 @@ Cl          0.362171   -1.189840    0.319491
      nbeads         =        10
      nhist          =        10
      natoms         =         6
+     system type    =         0
      stepsize       = 0.100E+00
      trust          = 0.100E+00
      kbeads         = 0.100E+01
@@ -153975,476 +105384,66 @@ Cl          0.362171   -1.189840    0.319491
      Grms tolerance = 0.300E-03
      Xmax tolerance = 0.180E-03
      Xrms tolerance = 0.120E-03
+     First Replica  = frozen
+     Last Replica   = frozen
       
 
      Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
      ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb    5    -595.677792    -595.645061    -595.762642    -595.640431  0.04255  0.00939  0.00473  0.01433    337.2
+@neb    3    -595.367433    -595.511563    -595.651157    -595.047830  0.22848  0.04306  0.01348  0.00123    342.8
                                                                     
 
- it,converged=                    5 F
- neb: iteration #                    6
+ it,converged=                    3 F
+ neb: iteration #                    4
  neb: using fixed point
- neb: |<s|s>|,<g|s>=   7.6315643383400661E-002   9.3912160455751778E-002
+ neb: |<s|s>|,<g|s>=  0.28177539372386207        1.4191108295376686     
  neb: taking fixed point step, running internal beads
  neb: running bead                     2
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.23838285    2.29195194    0.04005082     2.000
-     2   -0.43378664    4.96320044    0.35458755     1.720
-     3    0.81855040    1.75605960    1.67793049     1.300
-     4    0.76888589    1.77879037   -1.67132124     1.300
-     5   -2.06547845    1.37897069   -0.00822652     1.300
-     6    0.59201275   -3.41505350    0.30130009     2.050
+     1   -0.47977356    1.01000543   -0.72379140     2.000
+     2   -0.02257207    4.39739408    1.57097702     1.720
+     3    0.24309297    2.12229496    0.54752829     1.300
+     4    0.51142984    0.99177406   -2.35569382     1.300
+     5   -2.25815477    0.79048174   -0.24376619     1.300
+     6    0.66405120   -1.53346992    0.74223951     2.050
  number of segments per atom =         32
- number of   points per atom =        640
+ number of   points per atom =         32
  atom (   nspa,  nppa )
  ----------------------
-    1 (     20,   174 )     174
-    2 (     23,   359 )     359
-    3 (     10,   130 )     130
-    4 (     10,   145 )     145
-    5 (     14,   139 )     139
-    6 (     28,   508 )     508
- number of -cosmo- surface points =      105
- molecular surface =     90.175 angstrom**2
- molecular volume  =     55.664 angstrom**3
+    1 (     18,     0 )       0
+    2 (     24,     0 )       0
+    3 (      5,     0 )       0
+    4 (     14,     0 )       0
+    5 (     13,     0 )       0
+    6 (     24,     0 )       0
+ number of -cosmo- surface points =       98
+ molecular surface =     90.188 angstrom**2
+ molecular volume  =     55.839 angstrom**3
  G(cav/disp)       =      1.311 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     337.3s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     337.3s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.820D+04 #integrals = 1.681D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7591734319  8.30D-03  3.06D-03    331.0
-                 2     -595.7591767601  7.75D-05  2.53D-05    331.1
-                 3     -595.7591769447  6.10D-06  2.36D-06    331.1
-                 4     -595.7591768380  4.34D-07  1.72D-07    331.2
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7591768380
- (electrostatic) solvation energy =       595.7591768380 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.759176837971
-      One-electron energy =  -1003.195326545353
-      Two-electron energy =    319.031029257084
- Nuclear repulsion energy =     81.862653042873
-             COSMO energy =      6.542467407424
-
-        Time for solution =      0.3s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9722
-    2  -26.1073
-    3  -11.2213
-    4  -10.3611
-    5   -7.8240
-    6   -7.8240
-    7   -7.8239
-    8   -1.5348
-    9   -0.9473
-   10   -0.9245
-   11   -0.6615
-   12   -0.6533
-   13   -0.6195
-   14   -0.5050
-   15   -0.5032
-   16   -0.3625
-   17   -0.3623
-   18   -0.3590
-   19    0.3030
-   20    0.3467
-   21    0.3648
-   22    0.3841
-   23    0.7440
-   24    0.8676
-   25    0.8729
-   26    0.8826
-   27    0.9574
-   28    0.9601
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    9  Occ=2.000000D+00  E=-9.473035D-01
-              MO Center=  1.9D-01, -9.6D-01,  1.3D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.473576  6 Cl s                 30      0.469684  6 Cl s          
-    26     -0.392953  6 Cl s                  6      0.291524  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.244893D-01
-              MO Center= -2.5D-03,  4.2D-01,  7.3D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.492118  1 C  s                 34     -0.309206  6 Cl s          
-    30     -0.293778  6 Cl s                 26      0.248812  6 Cl s          
-    15     -0.241635  2 F  s                  2      0.180861  1 C  s          
-     1     -0.170573  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.614659D-01
-              MO Center= -1.8D-01,  1.9D+00,  1.4D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.324545  2 F  pz                14      0.301728  2 F  pz         
-    16      0.237467  2 F  px                 5      0.219816  1 C  pz         
-    12      0.220295  2 F  px                 9      0.205740  1 C  pz         
-
- Vector   12  Occ=2.000000D+00  E=-6.533154D-01
-              MO Center= -2.0D-01,  2.0D+00,  5.0D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.350050  2 F  px                12      0.324783  2 F  px         
-    18     -0.239604  2 F  pz                14     -0.222086  2 F  pz         
-     7      0.214090  1 C  px                 3      0.209290  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-6.194968D-01
-              MO Center= -1.8D-01,  2.1D+00,  1.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.471384  2 F  py                13      0.397638  2 F  py         
-     4     -0.267589  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-5.050145D-01
-              MO Center= -2.3D-01,  1.7D+00,  2.3D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.392484  2 F  px                12      0.329483  2 F  px         
-     3     -0.270367  1 C  px                24      0.209995  5 H  s          
-    18      0.203537  2 F  pz                19     -0.197691  3 H  s          
-    23      0.193562  5 H  s                 20     -0.190500  3 H  s          
-    14      0.171440  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-5.032358D-01
-              MO Center= -7.3D-02,  1.7D+00, -5.2D-02, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.379209  2 F  pz                14      0.318153  2 F  pz         
-     5     -0.269375  1 C  pz                22      0.246977  4 H  s          
-    21      0.226036  4 H  s                 16     -0.191914  2 F  px         
-    12     -0.160667  2 F  px         
-
- Vector   16  Occ=2.000000D+00  E=-3.624909D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.574427  6 Cl pz                33      0.543638  6 Cl pz         
-    29     -0.260232  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.623453D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.575683  6 Cl px                31      0.545160  6 Cl px         
-    27     -0.260925  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.589524D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.6D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.574962  6 Cl py                32      0.552082  6 Cl py         
-    28     -0.263402  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 3.029851D-01
-              MO Center= -4.9D-02,  9.9D-01,  7.6D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.854455  1 C  s                 20     -1.137025  3 H  s          
-    22     -0.971703  4 H  s                 24     -0.957438  5 H  s          
-     8     -0.894131  1 C  py                15      0.272946  2 F  s          
-     4     -0.212091  1 C  py                 7      0.162800  1 C  px         
-    17     -0.150077  2 F  py         
-
- Vector   20  Occ=0.000000D+00  E= 3.467146D-01
-              MO Center= -1.7D-01,  1.0D+00, -2.7D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.066541  1 C  s                 22     -1.043710  4 H  s          
-    24     -0.866526  5 H  s                  9     -0.836684  1 C  pz         
-    20      0.779990  3 H  s                  7     -0.451013  1 C  px         
-    15     -0.421758  2 F  s                  8      0.390145  1 C  py         
-    17      0.352693  2 F  py                 5     -0.184122  1 C  pz         
-
- Vector   21  Occ=0.000000D+00  E= 3.648337D-01
-              MO Center= -4.0D-01,  8.4D-01, -3.5D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.536906  5 H  s                 22      1.406581  4 H  s          
-     7     -1.200619  1 C  px                 9      0.651703  1 C  pz         
-     3     -0.282691  1 C  px                 5      0.155043  1 C  pz         
-    16      0.152832  2 F  px         
-
- Vector   22  Occ=0.000000D+00  E= 3.840921D-01
-              MO Center=  2.4D-01,  1.1D+00,  6.0D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.577377  3 H  s                  9     -0.940160  1 C  pz         
-     6     -0.876661  1 C  s                  8     -0.588036  1 C  py         
-    15      0.506434  2 F  s                  7     -0.503355  1 C  px         
-    24     -0.425602  5 H  s                 17     -0.397260  2 F  py         
-    22     -0.368850  4 H  s                  5     -0.205140  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.439805D-01
-              MO Center=  2.9D-01, -1.7D+00,  1.4D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.743819  6 Cl s                 34     -1.608073  6 Cl s          
-    26     -0.416330  6 Cl s                  6     -0.400332  1 C  s          
-     4     -0.262608  1 C  py                32     -0.196072  6 Cl py         
-    20      0.187361  3 H  s                 36      0.176705  6 Cl py         
-     8      0.150893  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.676375D-01
-              MO Center=  2.6D-01, -1.4D+00,  1.7D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.839018  6 Cl px                33     -0.798696  6 Cl pz         
-    35     -0.774929  6 Cl px                37      0.737435  6 Cl pz         
-     7     -0.378769  1 C  px                 9      0.361423  1 C  pz         
-    21      0.249775  4 H  s                 27     -0.243901  6 Cl px         
-    29      0.232199  6 Cl pz                23     -0.176962  5 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.729002D-01
-              MO Center=  2.8D-01, -1.5D+00,  1.4D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.826885  6 Cl pz                31      0.818527  6 Cl px         
-    37     -0.766927  6 Cl pz                35     -0.757959  6 Cl px         
-     9     -0.355907  1 C  pz                 7     -0.327457  1 C  px         
-    29     -0.240100  6 Cl pz                27     -0.237753  6 Cl px         
-    23     -0.198904  5 H  s                  8     -0.173022  1 C  py         
-
- Vector   26  Occ=0.000000D+00  E= 8.826294D-01
-              MO Center=  1.9D-01, -9.8D-01,  1.1D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.020604  6 Cl py                36     -0.918276  6 Cl py         
-     4     -0.498823  1 C  py                 8      0.374092  1 C  py         
-     6     -0.337843  1 C  s                 28     -0.298151  6 Cl py         
-    33      0.260711  6 Cl pz                37     -0.246534  6 Cl pz         
-    20      0.226415  3 H  s                 19      0.183167  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.574455D-01
-              MO Center= -1.5D-01,  1.0D+00, -9.4D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.202104  1 C  pz                 7      0.787857  1 C  px         
-     5     -0.637234  1 C  pz                19     -0.518161  3 H  s          
-     3     -0.419365  1 C  px                33      0.313705  6 Cl pz         
-    37     -0.315117  6 Cl pz                23      0.298637  5 H  s          
-    21      0.247494  4 H  s                 31      0.188680  6 Cl px         
-
- Vector   28  Occ=0.000000D+00  E= 9.600929D-01
-              MO Center= -4.5D-02,  9.1D-01,  1.5D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.117250  1 C  px                 9     -0.727225  1 C  pz         
-     3     -0.615883  1 C  px                21     -0.472750  4 H  s          
-    23      0.446079  5 H  s                  5      0.405538  1 C  pz         
-    35     -0.356819  6 Cl px                31      0.354637  6 Cl px         
-    33     -0.243091  6 Cl pz                37      0.244233  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.13216814 y =   0.10621817 z =   0.25730551
-
- moments of inertia (a.u.)
- ------------------
-         952.960702716699         119.169783171560          -0.960724948582
-         119.169783171560          27.545825824100           3.368369877933
-          -0.960724948582           3.368369877933         967.171311061431
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.19   1.99  0.38  1.54  1.02  1.26
-    2 F    9     9.46   1.98  0.44  2.46  1.55  3.03
-    3 H    1     0.78   0.49  0.28
-    4 H    1     0.79   0.49  0.31
-    5 H    1     0.79   0.49  0.30
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.14
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.496689      0.000000      4.251798
-     1   0 1 0      2.238747      0.000000      5.278427
-     1   0 0 1     -0.420111      0.000000      8.552077
-
-     2   2 0 0    -20.558234      0.000000     13.520052
-     2   1 1 0      2.774501      0.000000    -57.067865
-     2   1 0 1     -0.068267      0.000000      1.696134
-     2   0 2 0    -40.245360      0.000000    459.631927
-     2   0 1 1      0.406932      0.000000     -1.140210
-     2   0 0 2    -20.245742      0.000000      8.293338
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.238383   2.291952   0.040051   -0.007318  -0.002811  -0.007079
-   2 F      -0.433787   4.963200   0.354588    0.008994  -0.000017   0.014457
-   3 H       0.818550   1.756060   1.677930   -0.000762   0.013784   0.000655
-   4 H       0.768886   1.778790  -1.671321    0.000290  -0.009794  -0.004816
-   5 H      -2.065478   1.378971  -0.008227   -0.000527  -0.008221  -0.003589
-   6 Cl      0.592013  -3.415053   0.301300   -0.000676   0.007059   0.000372
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.36   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
-                 ----------------------------------------
- neb: finished bead                     2
- neb: final energy  -595.75917683797093     
- neb: running bead                     3
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -154453,31 +105452,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.21037857    2.24170909    0.06298749     2.000
-     2   -0.14429971    4.96356149    0.86537115     1.720
-     3    0.81439003    1.72100403    1.68085968     1.300
-     4    0.75137906    1.79455406   -1.71710605     1.300
-     5   -2.10307067    1.39105979   -0.03509633     1.300
-     6    0.62115323   -3.16744593    0.35433651     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     17,   169 )     169
-    2 (     24,   368 )     368
-    3 (     10,   121 )     121
-    4 (      9,   146 )     146
-    5 (     14,   143 )     143
-    6 (     28,   501 )     501
- number of -cosmo- surface points =      102
- molecular surface =     89.595 angstrom**2
- molecular volume  =     55.249 angstrom**3
- G(cav/disp)       =      1.308 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -154513,7 +105487,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at     338.1s
+ Forming initial guess at     343.3s
 
 
  Loading old vectors from job with title :
@@ -154521,454 +105495,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     338.1s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 102
-rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 102
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.908D+04 #integrals = 1.733D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7394408361  1.73D-02  4.34D-03    331.8
-                 2     -595.7394618873  1.94D-04  6.99D-05    331.9
-                 3     -595.7394620939  1.29D-05  5.81D-06    331.9
-                 4     -595.7394622473  1.54D-06  6.12D-07    332.0
-                 5     -595.7394621862  8.07D-07  2.45D-07    332.1
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7394621862
- (electrostatic) solvation energy =       595.7394621862 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.739462186190
-      One-electron energy =  -1005.021989889327
-      Two-electron energy =    320.053682802803
- Nuclear repulsion energy =     82.630686432987
-             COSMO energy =      6.598158467347
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9719
-    2  -26.0910
-    3  -11.2255
-    4  -10.3609
-    5   -7.8238
-    6   -7.8237
-    7   -7.8237
-    8   -1.5033
-    9   -0.9509
-   10   -0.9199
-   11   -0.6536
-   12   -0.6297
-   13   -0.5886
-   14   -0.5055
-   15   -0.5027
-   16   -0.3627
-   17   -0.3625
-   18   -0.3572
-   19    0.2913
-   20    0.3126
-   21    0.3584
-   22    0.3888
-   23    0.7442
-   24    0.8653
-   25    0.8751
-   26    0.8992
-   27    0.9586
-   28    0.9690
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    9  Occ=2.000000D+00  E=-9.508708D-01
-              MO Center=  2.1D-01, -8.4D-01,  1.5D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.464706  6 Cl s                 34      0.466588  6 Cl s          
-    26     -0.388524  6 Cl s                  6      0.300669  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.198794D-01
-              MO Center=  3.3D-02,  3.8D-01,  1.1D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.497643  1 C  s                 34     -0.321010  6 Cl s          
-    30     -0.300451  6 Cl s                 26      0.255465  6 Cl s          
-    15     -0.220551  2 F  s                  2      0.180723  1 C  s          
-     1     -0.171001  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.536475D-01
-              MO Center= -8.4D-02,  1.8D+00,  2.2D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.255732  1 C  pz                18      0.247457  2 F  pz         
-    14      0.230466  2 F  pz                17     -0.224945  2 F  py         
-     9      0.213231  1 C  pz                13     -0.200501  2 F  py         
-    16      0.174668  2 F  px                12      0.161275  2 F  px         
-    19      0.157049  3 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.297228D-01
-              MO Center= -1.3D-01,  1.9D+00,  1.9D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.359909  2 F  px                12      0.330704  2 F  px         
-     7      0.236197  1 C  px                 3      0.226102  1 C  px         
-    18     -0.203301  2 F  pz                14     -0.186905  2 F  pz         
-
- Vector   13  Occ=2.000000D+00  E=-5.886429D-01
-              MO Center= -6.6D-02,  2.2D+00,  3.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.377398  2 F  py                18      0.317257  2 F  pz         
-    13      0.314738  2 F  py                14      0.273667  2 F  pz         
-     4     -0.240446  1 C  py                 8     -0.164266  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-5.054870D-01
-              MO Center= -1.6D-01,  1.7D+00,  6.0D-02, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.364787  2 F  px                12      0.307577  2 F  px         
-     3     -0.243985  1 C  px                18     -0.239328  2 F  pz         
-    22     -0.220610  4 H  s                 24      0.210833  5 H  s          
-    14     -0.202044  2 F  pz                21     -0.195920  4 H  s          
-    23      0.187848  5 H  s                  5      0.161600  1 C  pz         
-
- Vector   15  Occ=2.000000D+00  E=-5.027057D-01
-              MO Center= -8.4D-03,  1.8D+00,  3.9D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.316139  2 F  pz                14      0.269123  2 F  pz         
-    16      0.252100  2 F  px                17     -0.247176  2 F  py         
-     5     -0.228282  1 C  pz                19     -0.221478  3 H  s          
-    12      0.213382  2 F  px                13     -0.203974  2 F  py         
-    20     -0.178001  3 H  s                  3     -0.166162  1 C  px         
-
- Vector   16  Occ=2.000000D+00  E=-3.627342D-01
-              MO Center=  3.3D-01, -1.7D+00,  1.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.548923  6 Cl pz                33      0.519291  6 Cl pz         
-    29     -0.248606  6 Cl pz                35      0.180220  6 Cl px         
-    31      0.170587  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.625062D-01
-              MO Center=  3.3D-01, -1.7D+00,  1.9D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.553162  6 Cl px                31      0.523384  6 Cl px         
-    27     -0.250536  6 Cl px                37     -0.176462  6 Cl pz         
-    33     -0.166876  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.572172D-01
-              MO Center=  3.2D-01, -1.6D+00,  2.0D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.572809  6 Cl py                32      0.547672  6 Cl py         
-    28     -0.261329  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 2.912719D-01
-              MO Center=  2.3D-03,  1.3D+00,  2.6D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.121129  3 H  s                  8      0.948055  1 C  py         
-     6     -0.847768  1 C  s                 15     -0.434254  2 F  s          
-    17      0.342059  2 F  py                 4      0.323830  1 C  py         
-    24      0.324695  5 H  s                 22      0.291406  4 H  s          
-     9     -0.288758  1 C  pz                 7     -0.285847  1 C  px         
-
- Vector   20  Occ=0.000000D+00  E= 3.126173D-01
-              MO Center= -3.3D-01,  8.7D-01, -4.2D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.972848  1 C  s                 22     -1.244895  4 H  s          
-    24     -1.234595  5 H  s                  9     -0.475959  1 C  pz         
-    20     -0.261995  3 H  s                  7     -0.259381  1 C  px         
-    17      0.201268  2 F  py                15     -0.172868  2 F  s          
-    30      0.171119  6 Cl s                  1     -0.166973  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.583693D-01
-              MO Center= -3.4D-01,  8.7D-01, -4.0D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.442183  5 H  s                 22      1.417937  4 H  s          
-     7     -1.164209  1 C  px                 9      0.635971  1 C  pz         
-     3     -0.283205  1 C  px                 8     -0.158072  1 C  py         
-     5      0.156386  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.888196D-01
-              MO Center=  3.0D-01,  9.9D-01,  6.6D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.848333  3 H  s                  9     -1.202985  1 C  pz         
-     6     -0.757710  1 C  s                  7     -0.603629  1 C  px         
-    22     -0.606173  4 H  s                 24     -0.513721  5 H  s          
-     8     -0.384094  1 C  py                15      0.377883  2 F  s          
-    17     -0.321404  2 F  py                 5     -0.246343  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.441693D-01
-              MO Center=  3.1D-01, -1.6D+00,  1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.737867  6 Cl s                 34     -1.597313  6 Cl s          
-    26     -0.416107  6 Cl s                  6     -0.351052  1 C  s          
-     4     -0.254612  1 C  py                32     -0.228269  6 Cl py         
-    36      0.213727  6 Cl py                20      0.199333  3 H  s          
-     8      0.173857  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.653251D-01
-              MO Center=  2.7D-01, -1.3D+00,  1.9D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.936363  6 Cl px                35     -0.860606  6 Cl px         
-    33     -0.661443  6 Cl pz                37      0.607948  6 Cl pz         
-     7     -0.422748  1 C  px                 9      0.311460  1 C  pz         
-    27     -0.272523  6 Cl px                21      0.245537  4 H  s          
-    23     -0.212716  5 H  s                 29      0.192511  6 Cl pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.750614D-01
-              MO Center=  2.8D-01, -1.4D+00,  1.5D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.955980  6 Cl pz                37     -0.888065  6 Cl pz         
-    31      0.686313  6 Cl px                35     -0.636201  6 Cl px         
-     9     -0.490103  1 C  pz                 7     -0.321392  1 C  px         
-    29     -0.277490  6 Cl pz                20      0.257544  3 H  s          
-    27     -0.199291  6 Cl px                19      0.195429  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 8.992472D-01
-              MO Center=  2.2D-01, -9.5D-01,  1.5D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.064824  6 Cl py                36     -0.957882  6 Cl py         
-     4     -0.470455  1 C  py                 8      0.357991  1 C  py         
-    28     -0.310563  6 Cl py                 6     -0.282376  1 C  s          
-    20      0.223069  3 H  s                 19      0.171682  3 H  s          
-    33      0.154851  6 Cl pz                37     -0.151820  6 Cl pz         
-
- Vector   27  Occ=0.000000D+00  E= 9.586337D-01
-              MO Center= -1.4D-01,  9.5D-01, -9.0D-02, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.260617  1 C  pz                 7      0.802973  1 C  px         
-     5     -0.639361  1 C  pz                19     -0.490924  3 H  s          
-     3     -0.430434  1 C  px                37     -0.335543  6 Cl pz         
-    33      0.328951  6 Cl pz                23      0.296394  5 H  s          
-    21      0.250366  4 H  s                 20     -0.209206  3 H  s          
-
- Vector   28  Occ=0.000000D+00  E= 9.690239D-01
-              MO Center= -2.0D-02,  8.5D-01,  1.5D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.062312  1 C  px                 9     -0.714982  1 C  pz         
-     3     -0.613914  1 C  px                21     -0.472458  4 H  s          
-    23      0.440856  5 H  s                  5      0.403966  1 C  pz         
-    35     -0.400278  6 Cl px                31      0.388889  6 Cl px         
-    37      0.262023  6 Cl pz                33     -0.255359  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.23066146 y =   0.22297644 z =   0.42781630
-
- moments of inertia (a.u.)
- ------------------
-         895.807191511260          91.792099055127           1.489223972627
-          91.792099055127          28.301465827195         -37.231075969784
-           1.489223972627         -37.231075969784         900.391872006347
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.23   1.99  0.38  1.51  1.05  1.30
-    2 F    9     9.46   1.98  0.44  2.45  1.55  3.04
-    3 H    1     0.76   0.50  0.26
-    4 H    1     0.78   0.48  0.31
-    5 H    1     0.79   0.47  0.31
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.13
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.627388      0.000000      7.461334
-     1   0 1 0      1.897078      0.000000      9.182345
-     1   0 0 1     -0.687584      0.000000     14.118643
-
-     2   2 0 0    -20.505735      0.000000     12.662797
-     2   1 1 0      2.253452      0.000000    -42.898325
-     2   1 0 1     -0.086502      0.000000      2.690779
-     2   0 2 0    -39.366061      0.000000    430.557502
-     2   0 1 1     -0.526312      0.000000     20.187800
-     2   0 0 2    -20.420403      0.000000     14.673008
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.210379   2.241709   0.062987   -0.001953  -0.025907  -0.014424
-   2 F      -0.144300   4.963561   0.865371    0.019011   0.016492   0.037333
-   3 H       0.814390   1.721004   1.680860   -0.007000   0.035520  -0.002761
-   4 H       0.751379   1.794554  -1.717106    0.001364  -0.018989  -0.013440
-   5 H      -2.103071   1.391060  -0.035096   -0.010310  -0.020390  -0.007753
-   6 Cl      0.621153  -3.167446   0.354337   -0.001113   0.013275   0.001046
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
-                 ----------------------------------------
- neb: finished bead                     3
- neb: final energy  -595.73946218618983     
- neb: running bead                     4
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.19161039    2.00116980    0.04170561     2.000
-     2    0.12037483    5.05032793    1.33521857     1.720
-     3    0.81798532    1.84863992    1.71422317     1.300
-     4    0.77249766    1.75878585   -1.75776603     1.300
-     5   -2.14026708    1.35378632   -0.04138708     1.300
-     6    0.60157383   -3.02246818    0.34169446     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   165 )     165
-    2 (     24,   384 )     384
-    3 (      8,   106 )     106
-    4 (     10,   152 )     152
-    5 (     14,   145 )     145
-    6 (     28,   490 )     490
- number of -cosmo- surface points =      103
- molecular surface =     89.070 angstrom**2
- molecular volume  =     54.852 angstrom**3
- G(cav/disp)       =      1.305 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     339.0s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     339.0s
+ Starting SCF solution at     343.3s
 
 
 
@@ -154982,1623 +105509,286 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.939D+04 #integrals = 1.752D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6878256041  1.11D-02  4.36D-03    332.7
-                 2     -595.6878384231  2.05D-04  1.02D-04    332.8
-                 3     -595.6878385442  3.46D-05  1.32D-05    332.8
-                 4     -595.6878387703  3.63D-06  1.38D-06    332.9
-                 5     -595.6878388213  1.47D-06  5.42D-07    333.0
-                 6     -595.6878387228  6.54D-07  2.51D-07    333.0
+                 1     -595.5226338197  1.77D-01  5.00D-02    343.4
+                 2     -595.5238045625  8.43D-03  3.59D-03    343.5
+                 3     -595.5238138765  6.86D-04  5.00D-04    343.6
+                 4     -595.5238139837  1.17D-04  8.71D-05    343.9
+                 5     -595.5238139868  1.98D-05  1.47D-05    344.1
+                 6     -595.5238139806  3.35D-06  2.50D-06    344.3
+                 7     -595.5238139891  5.75D-07  4.09D-07    344.4
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6878387228
- (electrostatic) solvation energy =       595.6878387228 (******** kcal/mol)
+                 sol phase energy =      -595.5238139891
+ (electrostatic) solvation energy =       595.5238139891 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.687838722842
-      One-electron energy =  -1002.886400507842
-      Two-electron energy =    319.236881762228
- Nuclear repulsion energy =     81.372425202546
-             COSMO energy =      6.589254820226
+         Total SCF energy =   -595.523813989131
+      One-electron energy =  -1044.609102258992
+      Two-electron energy =    340.165705640117
+ Nuclear repulsion energy =    101.987253486856
+             COSMO energy =      6.932329142887
 
-        Time for solution =      0.5s
+        Time for solution =      1.1s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9775
-    2  -26.0241
-    3  -11.2416
-    4  -10.3666
-    5   -7.8295
-    6   -7.8292
-    7   -7.8292
-    8   -1.4166
-    9   -0.9626
-   10   -0.9207
-   11   -0.6393
-   12   -0.6011
-   13   -0.5063
-   14   -0.4983
-   15   -0.4729
-   16   -0.3673
-   17   -0.3669
-   18   -0.3564
-   19    0.2013
-   20    0.3007
-   21    0.3516
-   22    0.3715
-   23    0.7422
-   24    0.8561
-   25    0.8628
-   26    0.9198
-   27    0.9572
-   28    0.9605
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.416645D+00
-              MO Center=  6.0D-02,  2.6D+00,  6.8D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.797270  2 F  s                 10     -0.249762  2 F  s          
-    11      0.237444  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.626114D-01
-              MO Center=  1.7D-01, -6.5D-01,  1.3D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.443410  6 Cl s                 34      0.435604  6 Cl s          
-    26     -0.368592  6 Cl s                  6      0.341931  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.207011D-01
-              MO Center=  6.1D-02,  1.0D-01,  9.9D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.488350  1 C  s                 34     -0.361627  6 Cl s          
-    30     -0.332496  6 Cl s                 26      0.283925  6 Cl s          
-     2      0.182166  1 C  s                  1     -0.168432  1 C  s          
-    15     -0.155647  2 F  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.392580D-01
-              MO Center= -1.4D-02,  1.3D+00,  2.4D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.315125  1 C  pz                 9      0.233261  1 C  pz         
-    19      0.222218  3 H  s                 17     -0.207372  2 F  py         
-    13     -0.183899  2 F  py                 3      0.181601  1 C  px         
-    20      0.150585  3 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.011443D-01
-              MO Center= -1.7D-01,  1.2D+00, -6.0D-02, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.314866  1 C  px                 7      0.265871  1 C  px         
-    21      0.205605  4 H  s                 23     -0.204852  5 H  s          
-     5     -0.185961  1 C  pz                16      0.176219  2 F  px         
-    12      0.161126  2 F  px                 9     -0.157346  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-5.062983D-01
-              MO Center=  4.8D-02,  2.4D+00,  6.1D-01, r^2= 1.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.490990  2 F  pz                14      0.418024  2 F  pz         
-    16      0.265249  2 F  px                12      0.226226  2 F  px         
-     8     -0.160779  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.983347D-01
-              MO Center=  1.4D-02,  2.4D+00,  5.6D-01, r^2= 1.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.502128  2 F  px                12      0.427429  2 F  px         
-    18     -0.284009  2 F  pz                14     -0.241647  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.729040D-01
-              MO Center=  7.9D-02,  1.9D+00,  5.4D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.478844  2 F  py                13      0.398024  2 F  py         
-     8     -0.174113  1 C  py                 5      0.155564  1 C  pz         
-     4     -0.150967  1 C  py                19      0.150566  3 H  s          
-
- Vector   16  Occ=2.000000D+00  E=-3.673217D-01
-              MO Center=  3.2D-01, -1.6D+00,  1.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.518330  6 Cl pz                33      0.493147  6 Cl pz         
-    35      0.257711  6 Cl px                31      0.245038  6 Cl px         
-    29     -0.235788  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.669032D-01
-              MO Center=  3.2D-01, -1.6D+00,  1.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.519330  6 Cl px                31      0.494533  6 Cl px         
-    37     -0.253479  6 Cl pz                33     -0.241377  6 Cl pz         
-    27     -0.236375  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.563535D-01
-              MO Center=  3.0D-01, -1.2D+00,  2.3D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.563845  6 Cl py                32      0.530119  6 Cl py         
-    28     -0.253349  6 Cl py                17     -0.179633  2 F  py         
-
- Vector   19  Occ=0.000000D+00  E= 2.013436D-01
-              MO Center= -8.6D-02,  1.4D+00,  1.2D-01, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.713671  1 C  py                 4      0.412860  1 C  py         
-    17      0.362404  2 F  py                15     -0.310445  2 F  s          
-    20      0.256113  3 H  s                 13      0.228691  2 F  py         
-    18      0.202258  2 F  pz                 7     -0.160240  1 C  px         
-    36      0.152345  6 Cl py         
-
- Vector   20  Occ=0.000000D+00  E= 3.007053D-01
-              MO Center= -2.3D-01,  8.2D-01, -2.6D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.160368  1 C  s                 22     -1.209345  4 H  s          
-    24     -1.214142  5 H  s                 20     -0.764409  3 H  s          
-     8     -0.349358  1 C  py                 9     -0.246670  1 C  pz         
-     1     -0.161743  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.516068D-01
-              MO Center= -3.4D-01,  8.3D-01, -4.4D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.471353  4 H  s                 24     -1.465872  5 H  s          
-     7     -1.174076  1 C  px                 9      0.695895  1 C  pz         
-     3     -0.270278  1 C  px                 5      0.160299  1 C  pz         
-     8     -0.158372  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 3.715056D-01
-              MO Center=  3.2D-01,  9.5D-01,  7.2D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.089304  3 H  s                  9     -1.331781  1 C  pz         
-     7     -0.764764  1 C  px                24     -0.707352  5 H  s          
-    22     -0.698474  4 H  s                  6     -0.546068  1 C  s          
-     5     -0.237290  1 C  pz                 8     -0.182691  1 C  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.421669D-01
-              MO Center=  3.3D-01, -1.7D+00,  1.8D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.746630  6 Cl s                 34     -1.599199  6 Cl s          
-    26     -0.419140  6 Cl s                  6     -0.275297  1 C  s          
-    32     -0.263835  6 Cl py                36      0.254923  6 Cl py         
-     4     -0.205796  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.561247D-01
-              MO Center=  2.4D-01, -1.0D+00,  1.8D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.879013  6 Cl px                35     -0.798065  6 Cl px         
-    33     -0.668239  6 Cl pz                37      0.607075  6 Cl pz         
-     7     -0.489767  1 C  px                 9      0.391996  1 C  pz         
-    21      0.278084  4 H  s                 27     -0.256480  6 Cl px         
-    23     -0.236485  5 H  s                  3      0.217203  1 C  px         
-
- Vector   25  Occ=0.000000D+00  E= 8.627952D-01
-              MO Center=  2.2D-01, -1.1D+00,  8.9D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.902360  6 Cl pz                37     -0.826724  6 Cl pz         
-    31      0.668166  6 Cl px                 9     -0.618539  1 C  pz         
-    35     -0.612430  6 Cl px                 7     -0.440281  1 C  px         
-    20      0.302138  3 H  s                 29     -0.262738  6 Cl pz         
-    19      0.259904  3 H  s                  5      0.208132  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 9.197715D-01
-              MO Center=  2.5D-01, -1.1D+00,  1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.135261  6 Cl py                36     -1.058886  6 Cl py         
-    28     -0.328073  6 Cl py                 4     -0.279333  1 C  py         
-     6     -0.218891  1 C  s                 19      0.208834  3 H  s          
-    21      0.190844  4 H  s                 23      0.189239  5 H  s          
-    30      0.189849  6 Cl s                 31     -0.182594  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.571982D-01
-              MO Center= -6.0D-02,  6.3D-01, -1.5D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.043501  1 C  pz                 7      1.029074  1 C  px         
-     3     -0.553558  1 C  px                 5     -0.511679  1 C  pz         
-    19     -0.399474  3 H  s                 23      0.389669  5 H  s          
-    35     -0.379780  6 Cl px                31      0.366958  6 Cl px         
-    37     -0.364046  6 Cl pz                33      0.348795  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.605120D-01
-              MO Center= -4.2D-02,  5.7D-01,  1.7D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.976295  1 C  pz                 7     -0.840734  1 C  px         
-     5     -0.524427  1 C  pz                21      0.495224  4 H  s          
-     3      0.476292  1 C  px                35      0.421097  6 Cl px         
-    37     -0.421578  6 Cl pz                33      0.402790  6 Cl pz         
-    31     -0.399694  6 Cl px                23     -0.337106  5 H  s          
-
-
- center of mass
- --------------
- x =   0.29670457 y =   0.27931269 z =   0.54689310
-
- moments of inertia (a.u.)
- ------------------
-         878.520479363850          62.377627303982           0.915210223889
-          62.377627303982          36.606418567715         -82.481784239719
-           0.915210223889         -82.481784239719         868.293303255638
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.32   1.99  0.41  1.45  1.10  1.38
-    2 F    9     9.52   1.98  0.44  2.43  1.56  3.10
-    3 H    1     0.71   0.49  0.22
-    4 H    1     0.75   0.47  0.28
-    5 H    1     0.75   0.47  0.28
-    6 Cl  17    17.95   2.00  1.96  5.91  1.05  2.94  0.99  3.11
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.734551      0.000000      9.610682
-     1   0 1 0      1.213589      0.000000     11.039223
-     1   0 0 1     -1.016580      0.000000     17.991077
-
-     2   2 0 0    -20.164310      0.000000     12.349442
-     2   1 1 0      1.550395      0.000000    -27.765966
-     2   1 0 1     -0.200734      0.000000      5.025937
-     2   0 2 0    -41.382490      0.000000    417.224264
-     2   0 1 1     -2.283894      0.000000     43.654872
-     2   0 0 2    -20.687040      0.000000     24.070566
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.191610   2.001170   0.041706   -0.003779  -0.053068  -0.019446
-   2 F       0.120375   5.050328   1.335219    0.023641   0.029536   0.048246
-   3 H       0.817985   1.848640   1.714223   -0.010791   0.042972  -0.008348
-   4 H       0.772498   1.758786  -1.757766    0.000552  -0.017256  -0.013575
-   5 H      -2.140267   1.353786  -0.041387   -0.008570  -0.018035  -0.008725
-   6 Cl      0.601574  -3.022468   0.341694   -0.001053   0.015852   0.001848
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     4
- neb: final energy  -595.68783872284189     
- neb: running bead                     5
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.16555167    1.67327770    0.00683720     2.000
-     2    0.34806137    5.16054634    1.75130307     1.720
-     3    0.78578873    2.04012251    1.70289300     1.300
-     4    0.78211514    1.72899054   -1.78694010     1.300
-     5   -2.16390504    1.32437681   -0.05134736     1.300
-     6    0.58078928   -2.87790653    0.32894660     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   156 )     156
-    2 (     24,   414 )     414
-    3 (      8,    88 )      88
-    4 (     12,   161 )     161
-    5 (     14,   147 )     147
-    6 (     28,   482 )     482
- number of -cosmo- surface points =      105
- molecular surface =     89.214 angstrom**2
- molecular volume  =     54.828 angstrom**3
- G(cav/disp)       =      1.306 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     340.0s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     340.0s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.906D+04 #integrals = 1.766D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6445990841  1.76D-02  6.05D-03    333.7
-                 2     -595.6446435984  1.18D-03  9.33D-04    333.7
-                 3     -595.6446440876  2.02D-04  1.61D-04    333.8
-                 4     -595.6446439802  3.36D-05  2.61D-05    333.9
-                 5     -595.6446439658  2.55D-06  1.32D-06    334.0
-                 6     -595.6446440230  6.43D-07  2.80D-07    334.0
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6446440230
- (electrostatic) solvation energy =       595.6446440230 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.644644022983
-      One-electron energy =  -1002.063884779882
-      Two-electron energy =    319.025890386738
- Nuclear repulsion energy =     80.889486129386
-             COSMO energy =      6.503864240776
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0029
-    2  -25.9120
-    3  -11.2532
-    4  -10.3922
-    5   -7.8554
-    6   -7.8544
-    7   -7.8544
-    8   -1.3221
-    9   -0.9912
-   10   -0.9247
-   11   -0.6352
-   12   -0.6143
-   13   -0.4318
-   14   -0.4244
-   15   -0.4175
-   16   -0.3851
-   17   -0.3849
-   18   -0.3504
-   19    0.1393
-   20    0.2958
-   21    0.3471
-   22    0.3873
-   23    0.7402
-   24    0.8351
-   25    0.8365
-   26    0.9240
-   27    0.9532
-   28    0.9617
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.322077D+00
-              MO Center=  1.8D-01,  2.7D+00,  9.1D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.813118  2 F  s                 10     -0.251368  2 F  s          
-    11      0.233403  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.911552D-01
-              MO Center=  1.7D-01, -7.2D-01,  1.1D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.461394  6 Cl s                 34      0.432190  6 Cl s          
-    26     -0.378560  6 Cl s                  6      0.334002  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.247035D-01
-              MO Center=  3.3D-02,  1.2D-01,  5.0D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.509402  1 C  s                 34     -0.355884  6 Cl s          
-    30     -0.318193  6 Cl s                 26      0.272469  6 Cl s          
-     2      0.196074  1 C  s                  1     -0.176408  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.352344D-01
-              MO Center=  2.1D-02,  1.1D+00,  2.4D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.344869  1 C  pz                 9      0.261058  1 C  pz         
-    19      0.247354  3 H  s                  3      0.197973  1 C  px         
-     7      0.151048  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.142518D-01
-              MO Center= -2.0D-01,  8.5D-01, -2.0D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.346752  1 C  px                 7      0.258065  1 C  px         
-    21      0.230339  4 H  s                 23     -0.229159  5 H  s          
-     5     -0.205911  1 C  pz                22      0.165897  4 H  s          
-    24     -0.165537  5 H  s                  9     -0.153530  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.317720D-01
-              MO Center=  1.9D-01,  7.7D-01,  4.9D-01, r^2= 4.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.341345  6 Cl py                36      0.308838  6 Cl py         
-    18      0.297847  2 F  pz                14      0.246486  2 F  pz         
-     8     -0.229988  1 C  py                17      0.230255  2 F  py         
-    13      0.190441  2 F  py                28     -0.162093  6 Cl py         
-
- Vector   14  Occ=2.000000D+00  E=-4.244173D-01
-              MO Center=  1.8D-01,  2.7D+00,  9.1D-01, r^2= 5.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.535592  2 F  px                12      0.439837  2 F  px         
-    18     -0.320646  2 F  pz                14     -0.263273  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.175077D-01
-              MO Center=  1.8D-01,  2.3D+00,  8.2D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18     -0.379820  2 F  pz                17      0.350467  2 F  py         
-    14     -0.312947  2 F  pz                13      0.289825  2 F  py         
-    16     -0.280660  2 F  px                12     -0.231435  2 F  px         
-     6      0.173808  1 C  s                 20     -0.173405  3 H  s          
-
- Vector   16  Occ=2.000000D+00  E=-3.851354D-01
-              MO Center=  3.0D-01, -1.4D+00,  1.9D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.530319  6 Cl pz                33      0.521344  6 Cl pz         
-    29     -0.247455  6 Cl pz                35      0.200123  6 Cl px         
-    31      0.196075  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.848566D-01
-              MO Center=  3.0D-01, -1.5D+00,  1.7D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.531896  6 Cl px                31      0.523668  6 Cl px         
-    27     -0.248461  6 Cl px                37     -0.199327  6 Cl pz         
-    33     -0.196422  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.504100D-01
-              MO Center=  2.5D-01,  5.5D-01,  5.4D-01, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36     -0.439063  6 Cl py                17      0.404140  2 F  py         
-    32     -0.392382  6 Cl py                13      0.322409  2 F  py         
-    28      0.187955  6 Cl py                18      0.179040  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.392557D-01
-              MO Center= -4.0D-02,  8.7D-01,  8.8D-02, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.723972  1 C  py                 4      0.441724  1 C  py         
-    36      0.303317  6 Cl py                17      0.225808  2 F  py         
-    32      0.191841  6 Cl py                18      0.164281  2 F  pz         
-    15     -0.155297  2 F  s                 13      0.150674  2 F  py         
-
- Vector   20  Occ=0.000000D+00  E= 2.958141D-01
-              MO Center= -3.0D-01,  8.1D-01, -3.6D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.129735  1 C  s                 24     -1.275739  5 H  s          
-    22     -1.264720  4 H  s                 20     -0.552645  3 H  s          
-     9     -0.367711  1 C  pz                 7     -0.212737  1 C  px         
-     1     -0.159352  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.471117D-01
-              MO Center= -3.5D-01,  8.1D-01, -4.8D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.532599  4 H  s                 24     -1.513772  5 H  s          
-     7     -1.217873  1 C  px                 9      0.732619  1 C  pz         
-     3     -0.261864  1 C  px                 8     -0.165375  1 C  py         
-     5      0.157170  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.873109D-01
-              MO Center=  3.8D-01,  1.0D+00,  8.4D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.195087  3 H  s                  9     -1.304823  1 C  pz         
-     7     -0.748901  1 C  px                 6     -0.677600  1 C  s          
-    24     -0.629254  5 H  s                 22     -0.604302  4 H  s          
-     8     -0.245014  1 C  py                 5     -0.216746  1 C  pz         
-    15     -0.157509  2 F  s          
-
- Vector   23  Occ=0.000000D+00  E= 7.402039D-01
-              MO Center=  3.5D-01, -1.8D+00,  1.9D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.739159  6 Cl s                 34     -1.612549  6 Cl s          
-    26     -0.412192  6 Cl s                 32     -0.353927  6 Cl py         
-    36      0.313423  6 Cl py                 6     -0.206078  1 C  s          
-     4     -0.154544  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.351166D-01
-              MO Center=  1.6D-01, -9.7D-01,  1.4D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.081136  6 Cl pz                37     -0.965197  6 Cl pz         
-     9     -0.712196  1 C  pz                 5      0.314648  1 C  pz         
-    29     -0.316061  6 Cl pz                21     -0.274040  4 H  s          
-    19      0.242380  3 H  s                 22     -0.173847  4 H  s          
-    20      0.166909  3 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.365055D-01
-              MO Center=  2.7D-01, -9.5D-01,  1.2D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.065750  6 Cl px                35     -0.952914  6 Cl px         
-     7     -0.671874  1 C  px                27     -0.311442  6 Cl px         
-     3      0.309106  1 C  px                23     -0.301561  5 H  s          
-    32      0.191270  6 Cl py                24     -0.183012  5 H  s          
-    36     -0.172913  6 Cl py                19      0.163046  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 9.239595D-01
-              MO Center=  1.7D-01, -8.9D-01,  7.2D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36     -1.199896  6 Cl py                32      1.116366  6 Cl py         
-    34     -0.547905  6 Cl s                 30      0.487260  6 Cl s          
-     8     -0.388762  1 C  py                21      0.314620  4 H  s          
-    28     -0.315041  6 Cl py                23      0.304490  5 H  s          
-     9      0.277573  1 C  pz                 7      0.192690  1 C  px         
-
- Vector   27  Occ=0.000000D+00  E= 9.531827D-01
-              MO Center=  1.1D-01,  3.4D-01,  1.5D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.239034  1 C  px                 3     -0.646277  1 C  px         
-    35     -0.626794  6 Cl px                31      0.562894  6 Cl px         
-     9     -0.521075  1 C  pz                23      0.444238  5 H  s          
-    21     -0.384482  4 H  s                 37      0.275487  6 Cl pz         
-     5      0.273956  1 C  pz                33     -0.247900  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.616515D-01
-              MO Center= -9.2D-02,  2.2D-01, -5.9D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.315803  1 C  pz                 5     -0.665832  1 C  pz         
-    37     -0.617872  6 Cl pz                 7      0.573455  1 C  px         
-    33      0.553496  6 Cl pz                19     -0.429821  3 H  s          
-     3     -0.315081  1 C  px                35     -0.282734  6 Cl px         
-    21      0.258756  4 H  s                 31      0.259857  6 Cl px         
-
-
- center of mass
- --------------
- x =   0.35272651 y =   0.32783712 z =   0.64820935
-
- moments of inertia (a.u.)
- ------------------
-         869.942380864658          35.536049549672          -2.525805489647
-          35.536049549672          51.009209984102        -124.392495509803
-          -2.525805489647        -124.392495509803         842.533978356824
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.37   1.99  0.43  1.41  1.13  1.41
-    2 F    9     9.69   1.98  0.43  2.45  1.57  3.25
-    3 H    1     0.66   0.46  0.20
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.72   0.48  0.24
-    6 Cl  17    17.84   2.00  1.96  5.91  1.06  2.94  0.97  3.00
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.854081      0.000000     11.416659
-     1   0 1 0     -0.189308      0.000000     12.653662
-     1   0 0 1     -1.536504      0.000000     21.259449
-
-     2   2 0 0    -19.829082      0.000000     12.900793
-     2   1 1 0      0.247001      0.000000    -13.821626
-     2   1 0 1     -0.566624      0.000000      8.778716
-     2   0 2 0    -44.887468      0.000000    406.185660
-     2   0 1 1     -5.427039      0.000000     65.630755
-     2   0 0 2    -21.634393      0.000000     35.538978
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.165552   1.673278   0.006837   -0.003708  -0.010798  -0.009488
-   2 F       0.348061   5.160546   1.751303    0.011413   0.007738   0.021818
-   3 H       0.785789   2.040123   1.702893   -0.005367   0.016698  -0.005480
-   4 H       0.782115   1.728991  -1.786940   -0.000189  -0.008655  -0.005926
-   5 H      -2.163905   1.324377  -0.051347   -0.003007  -0.009567  -0.004043
-   6 Cl      0.580789  -2.877907   0.328947    0.000858   0.004585   0.003119
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.39   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     5
- neb: final energy  -595.64464402298256     
- neb: running bead                     6
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.13451477    1.39944580   -0.00539310     2.000
-     2    0.62168994    5.17325442    2.21926663     1.720
-     3    0.73788663    2.21795004    1.66302532     1.300
-     4    0.77713786    1.70682340   -1.79544954     1.300
-     5   -2.16421064    1.30779386   -0.06054867     1.300
-     6    0.55979336   -2.69072998    0.31758951     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   159 )     159
-    2 (     26,   441 )     441
-    3 (      5,    57 )      57
-    4 (     11,   167 )     167
-    5 (     16,   157 )     157
-    6 (     28,   472 )     472
- number of -cosmo- surface points =      106
- molecular surface =     89.695 angstrom**2
- molecular volume  =     55.105 angstrom**3
- G(cav/disp)       =      1.308 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     341.0s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     341.0s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.910D+04 #integrals = 1.777D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6409649418  2.90D-02  8.63D-03    334.7
-                 2     -595.6410773844  2.42D-03  1.50D-03    334.7
-                 3     -595.6410804196  4.97D-04  3.56D-04    334.8
-                 4     -595.6410807278  1.04D-04  7.60D-05    334.9
-                 5     -595.6410810056  1.98D-05  1.33D-05    335.0
-                 6     -595.6410810446  8.01D-07  5.95D-07    335.1
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6410810446
- (electrostatic) solvation energy =       595.6410810446 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.641081044571
-      One-electron energy =  -1004.099410784818
-      Two-electron energy =    320.034670609910
- Nuclear repulsion energy =     81.971646744791
-             COSMO energy =      6.452012385546
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0417
-    2  -25.8468
-    3  -11.2325
-    4  -10.4318
-    5   -7.8953
-    6   -7.8933
-    7   -7.8932
-    8   -1.2723
-    9   -1.0297
-   10   -0.9139
-   11   -0.6060
-   12   -0.6042
-   13   -0.4453
-   14   -0.4131
-   15   -0.4112
-   16   -0.3765
-   17   -0.3715
-   18   -0.3367
-   19    0.1399
-   20    0.3022
-   21    0.3480
-   22    0.4327
-   23    0.7353
-   24    0.8167
-   25    0.8202
-   26    0.8991
-   27    0.9597
-   28    0.9762
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.272312D+00
-              MO Center=  3.3D-01,  2.7D+00,  1.2D+00, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.819055  2 F  s                 10     -0.251783  2 F  s          
-    11      0.230210  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.029682D+00
-              MO Center=  2.0D-01, -9.0D-01,  1.2D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.504312  6 Cl s                 34      0.447007  6 Cl s          
-    26     -0.408036  6 Cl s                  6      0.288898  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.138952D-01
-              MO Center= -1.8D-02,  3.1D-01, -6.9D-04, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.566552  1 C  s                 34     -0.314122  6 Cl s          
-    30     -0.269151  6 Cl s                 26      0.229329  6 Cl s          
-     2      0.199225  1 C  s                  1     -0.188107  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.059746D-01
-              MO Center=  6.9D-02,  9.8D-01,  2.5D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.344900  1 C  pz                 9      0.285074  1 C  pz         
-    19      0.238126  3 H  s                  3      0.168952  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.042153D-01
-              MO Center= -2.1D-01,  7.2D-01, -2.0D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.348953  1 C  px                 7      0.266105  1 C  px         
-    23     -0.232609  5 H  s                 21      0.220367  4 H  s          
-     5     -0.182651  1 C  pz                24     -0.174720  5 H  s          
-    22      0.165799  4 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.452821D-01
-              MO Center=  2.2D-01, -5.9D-01,  2.3D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.468738  6 Cl py                36      0.419606  6 Cl py         
-    28     -0.222789  6 Cl py                 8     -0.202435  1 C  py         
-     4     -0.157515  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.130975D-01
-              MO Center=  3.0D-01, -1.3D+00,  2.0D-01, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.502298  6 Cl pz                37      0.483335  6 Cl pz         
-    31      0.268733  6 Cl px                35      0.258535  6 Cl px         
-    29     -0.235663  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.112251D-01
-              MO Center=  2.8D-01, -1.4D+00,  1.6D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.504984  6 Cl px                35      0.486582  6 Cl px         
-    33     -0.271236  6 Cl pz                37     -0.261404  6 Cl pz         
-    27     -0.236791  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.765304D-01
-              MO Center=  3.3D-01,  2.7D+00,  1.2D+00, r^2= 4.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.549901  2 F  px                12      0.440840  2 F  px         
-    18     -0.316495  2 F  pz                14     -0.253821  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.714543D-01
-              MO Center=  3.3D-01,  2.6D+00,  1.1D+00, r^2= 9.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.492982  2 F  pz                14      0.393291  2 F  pz         
-    16      0.313493  2 F  px                12      0.251467  2 F  px         
-    20      0.210238  3 H  s                 17     -0.208858  2 F  py         
-    13     -0.176339  2 F  py                 6     -0.152524  1 C  s          
-
- Vector   18  Occ=2.000000D+00  E=-3.366866D-01
-              MO Center=  3.0D-01,  2.0D+00,  9.5D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.523025  2 F  py                13      0.419298  2 F  py         
-     6      0.246223  1 C  s                 36     -0.241450  6 Cl py         
-    18      0.210716  2 F  pz                32     -0.203043  6 Cl py         
-     9      0.190059  1 C  pz                14      0.166774  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.399075D-01
-              MO Center=  1.4D-02,  3.0D-01,  5.1D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.792058  1 C  py                36      0.510391  6 Cl py         
-     4      0.411195  1 C  py                 6     -0.387151  1 C  s          
-    32      0.264745  6 Cl py                34      0.224464  6 Cl s          
-    30      0.152559  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.021600D-01
-              MO Center= -3.4D-01,  8.0D-01, -4.3D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.056577  1 C  s                 24     -1.334941  5 H  s          
-    22     -1.319783  4 H  s                  9     -0.512385  1 C  pz         
-    20     -0.359114  3 H  s                  7     -0.332927  1 C  px         
-     8      0.158215  1 C  py         
-
- Vector   21  Occ=0.000000D+00  E= 3.480013D-01
-              MO Center= -3.5D-01,  7.9D-01, -4.8D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.530884  4 H  s                 24     -1.513849  5 H  s          
-     7     -1.235093  1 C  px                 9      0.737136  1 C  pz         
-     3     -0.253646  1 C  px                 8     -0.169299  1 C  py         
-     5      0.151601  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 4.326893D-01
-              MO Center=  4.0D-01,  1.1D+00,  8.8D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.212694  3 H  s                  9     -1.195643  1 C  pz         
-     6     -0.879076  1 C  s                  7     -0.648155  1 C  px         
-     8     -0.441345  1 C  py                24     -0.440851  5 H  s          
-    22     -0.432867  4 H  s                 15     -0.322007  2 F  s          
-    17      0.291625  2 F  py                 5     -0.203553  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.353007D-01
-              MO Center=  3.5D-01, -1.8D+00,  1.9D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.712774  6 Cl s                 34     -1.638300  6 Cl s          
-    32     -0.454092  6 Cl py                26     -0.395982  6 Cl s          
-    36      0.350301  6 Cl py                 6     -0.156453  1 C  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.166722D-01
-              MO Center=  2.3D-01, -1.0D+00,  1.6D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.020074  6 Cl pz                37     -0.914705  6 Cl pz         
-    31      0.433846  6 Cl px                 9     -0.422058  1 C  pz         
-    35     -0.386429  6 Cl px                29     -0.296925  6 Cl pz         
-    19      0.265493  3 H  s                  5      0.248631  1 C  pz         
-    36     -0.182220  6 Cl py                32      0.178921  6 Cl py         
-
- Vector   25  Occ=0.000000D+00  E= 8.202089D-01
-              MO Center=  2.5D-01, -1.0D+00,  1.5D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.015500  6 Cl px                35     -0.913635  6 Cl px         
-    33     -0.456309  6 Cl pz                 7     -0.431456  1 C  px         
-    37      0.411320  6 Cl pz                27     -0.295330  6 Cl px         
-    23     -0.242005  5 H  s                  3      0.235417  1 C  px         
-    21      0.221540  4 H  s                  9      0.198466  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.990574D-01
-              MO Center=  1.4D-01, -7.0D-01,  6.4D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.362861  6 Cl py                32     -1.044354  6 Cl py         
-    34      0.978763  6 Cl s                  8      0.781741  1 C  py         
-    30     -0.741750  6 Cl s                 28      0.288798  6 Cl py         
-    21     -0.271922  4 H  s                 23     -0.263697  5 H  s          
-     4     -0.255940  1 C  py                 9     -0.238522  1 C  pz         
-
- Vector   27  Occ=0.000000D+00  E= 9.597343D-01
-              MO Center=  9.4D-02,  3.4D-01,  1.6D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.269217  1 C  px                 3     -0.651246  1 C  px         
-     9     -0.646585  1 C  pz                35     -0.596018  6 Cl px         
-    31      0.464438  6 Cl px                23      0.461562  5 H  s          
-    21     -0.424134  4 H  s                  5      0.329818  1 C  pz         
-    37      0.308380  6 Cl pz                33     -0.241314  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.761592D-01
-              MO Center= -9.0D-02,  2.1D-01, -1.1D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.299839  1 C  pz                 5     -0.694565  1 C  pz         
-     7      0.640978  1 C  px                37     -0.614114  6 Cl pz         
-    33      0.475215  6 Cl pz                19     -0.426621  3 H  s          
-     3     -0.367958  1 C  px                35     -0.327555  6 Cl px         
-    21      0.285392  4 H  s                 31      0.255083  6 Cl px         
-
-
- center of mass
- --------------
- x =   0.42205675 y =   0.38061182 z =   0.76835045
-
- moments of inertia (a.u.)
- ------------------
-         847.153455319320           4.777907859707         -10.027368910453
-           4.777907859707          74.514137588094        -168.517499253014
-         -10.027368910453        -168.517499253014         796.852392429656
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.51   1.99  0.41  1.44  1.19  1.48
-    2 F    9     9.79   1.98  0.42  2.47  1.58  3.34
-    3 H    1     0.64   0.42  0.21
-    4 H    1     0.73   0.48  0.25
-    5 H    1     0.73   0.48  0.25
-    6 Cl  17    17.60   2.00  1.96  5.91  1.08  2.95  0.94  2.77
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.963856      0.000000     13.655422
-     1   0 1 0     -1.638705      0.000000     14.446122
-     1   0 0 1     -2.029313      0.000000     25.147090
-
-     2   2 0 0    -19.907469      0.000000     14.746545
-     2   1 1 0     -1.609010      0.000000      2.342360
-     2   1 0 1     -1.289987      0.000000     15.406803
-     2   0 2 0    -45.327786      0.000000    385.237090
-     2   0 1 1     -8.716053      0.000000     89.299691
-     2   0 0 2    -23.493548      0.000000     52.034105
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.134515   1.399446  -0.005393   -0.005060   0.017117  -0.005709
-   2 F       0.621690   5.173254   2.219267    0.000104   0.000209   0.000502
-   3 H       0.737887   2.217950   1.663025    0.004051  -0.003253   0.005350
-   4 H       0.777138   1.706823  -1.795450    0.001717  -0.000245  -0.002957
-   5 H      -2.164211   1.307794  -0.060549   -0.003380  -0.002083  -0.000139
-   6 Cl      0.559793  -2.690730   0.317590    0.002568  -0.011745   0.002953
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.39   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     6
- neb: final energy  -595.64108104457148     
- neb: running bead                     7
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.12634932    1.28828066   -0.00499003     2.000
-     2    0.98431024    5.04203841    2.77524375     1.720
-     3    0.71112423    2.30381046    1.63313893     1.300
-     4    0.75669631    1.68409873   -1.79673811     1.300
-     5   -2.16280861    1.30023614   -0.06625025     1.300
-     6    0.54369514   -2.53753791    0.33658182     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   166 )     166
-    2 (     28,   454 )     454
-    3 (      4,    27 )      27
-    4 (     11,   170 )     170
-    5 (     16,   162 )     162
-    6 (     28,   464 )     464
- number of -cosmo- surface points =      108
- molecular surface =     89.610 angstrom**2
- molecular volume  =     55.137 angstrom**3
- G(cav/disp)       =      1.308 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     342.1s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     342.1s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.906D+04 #integrals = 1.798D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6475723290  2.22D-02  6.84D-03    335.7
-                 2     -595.6476295084  1.60D-03  1.22D-03    335.8
-                 3     -595.6476311350  3.36D-04  2.73D-04    335.8
-                 4     -595.6476312907  7.10D-05  5.78D-05    335.9
-                 5     -595.6476316290  1.04D-05  7.60D-06    336.0
-                 6     -595.6476315504  1.58D-06  1.02D-06    336.1
-                 7     -595.6476315744  2.29D-07  1.07D-07    336.1
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6476315744
- (electrostatic) solvation energy =       595.6476315744 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.647631574393
-      One-electron energy =  -1006.029662703258
-      Two-electron energy =    320.922209009207
- Nuclear repulsion energy =     82.990917152286
-             COSMO energy =      6.468904967372
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0614
-    2  -25.8339
-    3  -11.2149
-    4  -10.4527
-    5   -7.9163
-    6   -7.9136
+    1 -104.0525
+    2  -25.8285
+    3  -11.1066
+    4  -10.4543
+    5   -7.9187
+    6   -7.9137
     7   -7.9136
-    8   -1.2612
-    9   -1.0563
-   10   -0.9040
-   11   -0.5949
-   12   -0.5894
-   13   -0.4659
-   14   -0.4263
-   15   -0.4235
-   16   -0.3667
-   17   -0.3648
-   18   -0.3332
-   19    0.1566
-   20    0.3079
-   21    0.3488
-   22    0.4728
-   23    0.7332
-   24    0.8119
-   25    0.8151
-   26    0.8783
-   27    0.9627
-   28    0.9853
+    8   -1.2796
+    9   -1.1598
+   10   -0.8712
+   11   -0.6541
+   12   -0.6177
+   13   -0.5025
+   14   -0.4240
+   15   -0.4153
+   16   -0.3693
+   17   -0.3667
+   18   -0.2907
+   19    0.2881
+   20    0.3341
+   21    0.3844
+   22    0.5107
+   23    0.7650
+   24    0.8270
+   25    0.8354
+   26    0.8865
+   27    0.9386
+   28    1.0305
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.261234D+00
-              MO Center=  5.2D-01,  2.6D+00,  1.5D+00, r^2= 4.0D-01
+ Vector    8  Occ=2.000000D+00  E=-1.279646D+00
+              MO Center= -8.4D-03,  2.2D+00,  7.9D-01, r^2= 5.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.819244  2 F  s                 10     -0.251988  2 F  s          
-    11      0.230070  2 F  s          
+    15      0.791446  2 F  s                 10     -0.245266  2 F  s          
+    11      0.224275  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.056320D+00
-              MO Center=  2.0D-01, -8.7D-01,  1.2D-01, r^2= 1.4D+00
+ Vector    9  Occ=2.000000D+00  E=-1.159754D+00
+              MO Center=  1.1D-01, -2.1D-01,  1.3D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.513565  6 Cl s                 34      0.436189  6 Cl s          
-    26     -0.412090  6 Cl s                  6      0.287867  1 C  s          
+    30      0.458319  6 Cl s                  6      0.419085  1 C  s          
+    26     -0.364687  6 Cl s                 34      0.297596  6 Cl s          
 
- Vector   10  Occ=2.000000D+00  E=-9.039796D-01
-              MO Center= -2.9D-02,  3.2D-01, -1.2D-02, r^2= 2.0D+00
+ Vector   10  Occ=2.000000D+00  E=-8.712372D-01
+              MO Center= -8.8D-03,  4.0D-02, -1.1D-02, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.589137  1 C  s                 34     -0.313560  6 Cl s          
-    30     -0.265063  6 Cl s                 26      0.223153  6 Cl s          
-     2      0.189975  1 C  s                  1     -0.188597  1 C  s          
+     6      0.573363  1 C  s                 34     -0.459368  6 Cl s          
+    30     -0.359128  6 Cl s                 26      0.291924  6 Cl s          
+     1     -0.169378  1 C  s                  2      0.159305  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-5.949030D-01
-              MO Center= -1.7D-01,  6.3D-01, -2.0D-01, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-6.541315D-01
+              MO Center= -1.9D-01,  3.7D-01, -4.4D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.325746  1 C  px                 7      0.256485  1 C  px         
-    21      0.222885  4 H  s                 23     -0.218302  5 H  s          
-     5     -0.200880  1 C  pz                22      0.172648  4 H  s          
-    24     -0.169953  5 H  s                  9     -0.159165  1 C  pz         
+     3      0.277522  1 C  px                 5     -0.239760  1 C  pz         
+     7      0.233480  1 C  px                21      0.222215  4 H  s          
+     9     -0.207251  1 C  pz                23     -0.192581  5 H  s          
 
- Vector   12  Occ=2.000000D+00  E=-5.893536D-01
-              MO Center=  7.3D-02,  9.0D-01,  3.0D-01, r^2= 1.7D+00
+ Vector   12  Occ=2.000000D+00  E=-6.177298D-01
+              MO Center= -1.4D-01,  6.2D-01, -3.0D-02, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.316142  1 C  pz                 9      0.279511  1 C  pz         
-    19      0.228880  3 H  s                  3      0.183247  1 C  px         
-     7      0.160966  1 C  px         
+     5      0.214036  1 C  pz                19      0.208664  3 H  s          
+     3      0.192742  1 C  px                 4      0.188855  1 C  py         
+     9      0.182538  1 C  pz                 7      0.165174  1 C  px         
+     8      0.159136  1 C  py                15     -0.152082  2 F  s          
+    17     -0.152183  2 F  py         
 
- Vector   13  Occ=2.000000D+00  E=-4.658865D-01
-              MO Center=  2.1D-01, -7.0D-01,  1.8D-01, r^2= 2.6D+00
+ Vector   13  Occ=2.000000D+00  E=-5.025397D-01
+              MO Center=  1.2D-01, -1.9D-01,  1.6D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.482672  6 Cl py                36      0.403815  6 Cl py         
-    28     -0.228502  6 Cl py                 8     -0.212601  1 C  py         
-     4     -0.189425  1 C  py         
+    32      0.411163  6 Cl py                36      0.259822  6 Cl py         
+    34     -0.221748  6 Cl s                  4     -0.211832  1 C  py         
+    33     -0.212511  6 Cl pz                28     -0.191085  6 Cl py         
+     8     -0.189922  1 C  py                31     -0.155672  6 Cl px         
 
- Vector   14  Occ=2.000000D+00  E=-4.262815D-01
-              MO Center=  2.9D-01, -1.1D+00,  2.3D-01, r^2= 2.0D+00
+ Vector   14  Occ=2.000000D+00  E=-4.239563D-01
+              MO Center=  2.6D-01, -1.5D-01,  4.2D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.500092  6 Cl pz                37      0.467361  6 Cl pz         
-    31      0.276832  6 Cl px                35      0.258541  6 Cl px         
-    29     -0.233059  6 Cl pz         
+    33      0.442839  6 Cl pz                37      0.407943  6 Cl pz         
+    32      0.252103  6 Cl py                36      0.248608  6 Cl py         
+    17      0.212248  2 F  py                29     -0.204754  6 Cl pz         
+    13      0.178702  2 F  py         
 
- Vector   15  Occ=2.000000D+00  E=-4.234652D-01
-              MO Center=  2.6D-01, -1.2D+00,  1.6D-01, r^2= 1.5D+00
+ Vector   15  Occ=2.000000D+00  E=-4.153119D-01
+              MO Center=  2.5D-01, -6.0D-01,  3.1D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.504241  6 Cl px                35      0.472622  6 Cl px         
-    33     -0.281383  6 Cl pz                37     -0.263736  6 Cl pz         
-    27     -0.234835  6 Cl px         
+    31      0.511861  6 Cl px                35      0.485973  6 Cl px         
+    27     -0.236547  6 Cl px                33     -0.236710  6 Cl pz         
+    37     -0.227452  6 Cl pz         
 
- Vector   16  Occ=2.000000D+00  E=-3.666633D-01
-              MO Center=  5.2D-01,  2.7D+00,  1.5D+00, r^2= 4.5D-01
+ Vector   16  Occ=2.000000D+00  E=-3.693420D-01
+              MO Center= -1.2D-02,  2.3D+00,  8.1D-01, r^2= 5.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.572163  2 F  px                12      0.456509  2 F  px         
-    18     -0.284960  2 F  pz                14     -0.227904  2 F  pz         
+    18      0.429517  2 F  pz                16     -0.383137  2 F  px         
+    14      0.340287  2 F  pz                12     -0.304043  2 F  px         
+    17     -0.277391  2 F  py                13     -0.220505  2 F  py         
 
- Vector   17  Occ=2.000000D+00  E=-3.648157D-01
-              MO Center=  5.2D-01,  2.6D+00,  1.5D+00, r^2= 5.9D-01
+ Vector   17  Occ=2.000000D+00  E=-3.666882D-01
+              MO Center= -7.5D-03,  2.2D+00,  8.1D-01, r^2= 6.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.504502  2 F  pz                14      0.398954  2 F  pz         
-    16      0.279210  2 F  px                17     -0.269367  2 F  py         
-    12      0.221624  2 F  px                13     -0.222564  2 F  py         
+    16      0.497736  2 F  px                12      0.398142  2 F  px         
+    18      0.342172  2 F  pz                20      0.277016  3 H  s          
+    14      0.267006  2 F  pz                 6     -0.169974  1 C  s          
+    17     -0.158640  2 F  py         
 
- Vector   18  Occ=2.000000D+00  E=-3.331987D-01
-              MO Center=  4.4D-01,  2.1D+00,  1.2D+00, r^2= 2.2D+00
+ Vector   18  Occ=2.000000D+00  E=-2.907472D-01
+              MO Center= -1.5D-03,  1.4D+00,  4.7D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.501845  2 F  py                13      0.407304  2 F  py         
-     6      0.309144  1 C  s                 18      0.250181  2 F  pz         
-     9      0.237188  1 C  pz                20     -0.226207  3 H  s          
-    14      0.202308  2 F  pz                36     -0.156144  6 Cl py         
-     5      0.154494  1 C  pz         
+    17      0.446489  2 F  py                 6      0.360558  1 C  s          
+    13      0.350054  2 F  py                18      0.276606  2 F  pz         
+    36     -0.244673  6 Cl py                 9      0.242503  1 C  pz         
+    32     -0.221498  6 Cl py                 4      0.217871  1 C  py         
+    14      0.216636  2 F  pz                 8      0.213572  1 C  py         
 
- Vector   19  Occ=0.000000D+00  E= 1.565616D-01
-              MO Center=  4.1D-02,  6.5D-02,  5.1D-02, r^2= 2.5D+00
+ Vector   19  Occ=0.000000D+00  E= 2.881149D-01
+              MO Center= -3.2D-02, -7.6D-02, -8.2D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.850106  1 C  py                36      0.655179  6 Cl py         
-     6     -0.591462  1 C  s                  4      0.374906  1 C  py         
-    34      0.350283  6 Cl s                 32      0.291524  6 Cl py         
-    30      0.156135  6 Cl s          
+     6      1.894912  1 C  s                 34     -1.091029  6 Cl s          
+     8     -1.037108  1 C  py                36     -0.979556  6 Cl py         
+    37      0.616119  6 Cl pz                24     -0.536857  5 H  s          
+    35      0.466534  6 Cl px                22     -0.447844  4 H  s          
+     9      0.383818  1 C  pz                 4     -0.278495  1 C  py         
 
- Vector   20  Occ=0.000000D+00  E= 3.078603D-01
-              MO Center= -3.7D-01,  7.8D-01, -4.6D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 3.340929D-01
+              MO Center= -3.6D-01,  4.6D-01, -6.3D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.993142  1 C  s                 24     -1.366185  5 H  s          
-    22     -1.341021  4 H  s                  9     -0.595533  1 C  pz         
-     7     -0.399630  1 C  px                20     -0.245367  3 H  s          
-     8      0.241088  1 C  py                30      0.160101  6 Cl s          
+     6      1.715892  1 C  s                 22     -1.336254  4 H  s          
+    24     -1.282499  5 H  s                  9     -0.661470  1 C  pz         
+     7     -0.474880  1 C  px                 8      0.301151  1 C  py         
+    36      0.294888  6 Cl py                30      0.256205  6 Cl s          
+    34      0.168046  6 Cl s                  5     -0.159038  1 C  pz         
 
- Vector   21  Occ=0.000000D+00  E= 3.487794D-01
-              MO Center= -3.4D-01,  7.8D-01, -4.8D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.843642D-01
+              MO Center= -5.4D-01,  4.0D-01, -7.5D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.525430  4 H  s                 24     -1.498495  5 H  s          
-     7     -1.235065  1 C  px                 9      0.742601  1 C  pz         
-     3     -0.247866  1 C  px                 8     -0.166719  1 C  py         
+    24     -2.012743  5 H  s                 22      1.915600  4 H  s          
+     7     -1.509215  1 C  px                 9      1.200666  1 C  pz         
+     6      0.221718  1 C  s                  3     -0.209060  1 C  px         
+    20     -0.204856  3 H  s                  5      0.156345  1 C  pz         
+    35      0.151456  6 Cl px         
 
- Vector   22  Occ=0.000000D+00  E= 4.728302D-01
-              MO Center=  3.8D-01,  1.1D+00,  8.5D-01, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 5.107474D-01
+              MO Center=  1.8D-01,  7.5D-01,  2.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.203084  3 H  s                  9     -1.122683  1 C  pz         
-     6     -0.965312  1 C  s                  7     -0.592611  1 C  px         
-     8     -0.559090  1 C  py                15     -0.391280  2 F  s          
-    17      0.341442  2 F  py                24     -0.327420  5 H  s          
-    22     -0.323756  4 H  s                  5     -0.199074  1 C  pz         
+    20      2.757227  3 H  s                  6     -1.692774  1 C  s          
+     9     -1.191351  1 C  pz                 8     -0.861027  1 C  py         
+     7     -0.801087  1 C  px                34      0.606780  6 Cl s          
+    15     -0.557953  2 F  s                 30     -0.516234  6 Cl s          
+    24     -0.414970  5 H  s                 17      0.330490  2 F  py         
 
- Vector   23  Occ=0.000000D+00  E= 7.331631D-01
-              MO Center=  3.5D-01, -1.7D+00,  2.1D-01, r^2= 2.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.650423D-01
+              MO Center=  4.6D-01, -1.2D+00,  4.7D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.701003  6 Cl s                 34     -1.676409  6 Cl s          
-    32     -0.494503  6 Cl py                26     -0.385919  6 Cl s          
-    36      0.336232  6 Cl py                 8     -0.204065  1 C  py         
+    34     -1.464369  6 Cl s                 30      1.354898  6 Cl s          
+    32     -0.758501  6 Cl py                36      0.566029  6 Cl py         
+    20      0.450282  3 H  s                  8     -0.418703  1 C  py         
+     6     -0.382625  1 C  s                 26     -0.301522  6 Cl s          
+    31      0.235102  6 Cl px                33      0.225026  6 Cl pz         
 
- Vector   24  Occ=0.000000D+00  E= 8.119265D-01
-              MO Center=  2.6D-01, -1.1D+00,  2.0D-01, r^2= 2.4D+00
+ Vector   24  Occ=0.000000D+00  E= 8.270315D-01
+              MO Center=  2.6D-01, -8.2D-01,  2.5D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.024494  6 Cl pz                37     -0.934101  6 Cl pz         
-    31      0.480870  6 Cl px                35     -0.433524  6 Cl px         
-    29     -0.296616  6 Cl pz                 9     -0.263541  1 C  pz         
-    36     -0.251400  6 Cl py                19      0.240556  3 H  s          
-    32      0.228532  6 Cl py                 5      0.200066  1 C  pz         
+    37     -1.013059  6 Cl pz                33      0.964459  6 Cl pz         
+    35     -0.659761  6 Cl px                31      0.621246  6 Cl px         
+    34      0.437304  6 Cl s                 32      0.318213  6 Cl py         
+    29     -0.273987  6 Cl pz                30     -0.256812  6 Cl s          
+     6     -0.221483  1 C  s                  9     -0.197451  1 C  pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.151139D-01
-              MO Center=  2.5D-01, -1.1D+00,  1.6D-01, r^2= 2.4D+00
+ Vector   25  Occ=0.000000D+00  E= 8.353627D-01
+              MO Center=  3.8D-01, -8.4D-01,  4.1D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.023627  6 Cl px                35     -0.934672  6 Cl px         
-    33     -0.511575  6 Cl pz                37      0.467921  6 Cl pz         
-     7     -0.306148  1 C  px                27     -0.296208  6 Cl px         
-    23     -0.211868  5 H  s                 21      0.202188  4 H  s          
-     3      0.188735  1 C  px                 9      0.160341  1 C  pz         
+    35     -1.032131  6 Cl px                31      1.011330  6 Cl px         
+    37      0.726766  6 Cl pz                33     -0.699055  6 Cl pz         
+    27     -0.287169  6 Cl px                24     -0.261178  5 H  s          
+    22      0.241295  4 H  s                 29      0.198129  6 Cl pz         
 
- Vector   26  Occ=0.000000D+00  E= 8.783070D-01
-              MO Center=  1.5D-01, -7.2D-01,  8.4D-02, r^2= 3.1D+00
+ Vector   26  Occ=0.000000D+00  E= 8.865019D-01
+              MO Center= -3.1D-01,  7.6D-02, -3.8D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.469575  6 Cl py                34      1.213101  6 Cl s          
-    32     -1.014440  6 Cl py                 8      0.939385  1 C  py         
-    30     -0.842097  6 Cl s                  4     -0.305471  1 C  py         
-    35     -0.296813  6 Cl px                 6     -0.280983  1 C  s          
-    28      0.279983  6 Cl py                31      0.220075  6 Cl px         
+    34      1.409112  6 Cl s                 30     -1.037186  6 Cl s          
+    36      0.772424  6 Cl py                 8      0.664264  1 C  py         
+     7      0.550191  1 C  px                37     -0.550805  6 Cl pz         
+    20     -0.541523  3 H  s                 35     -0.537784  6 Cl px         
+     9      0.520386  1 C  pz                32     -0.452447  6 Cl py         
 
- Vector   27  Occ=0.000000D+00  E= 9.627339D-01
-              MO Center=  7.1D-02,  3.9D-01,  1.6D-01, r^2= 2.7D+00
+ Vector   27  Occ=0.000000D+00  E= 9.386351D-01
+              MO Center=  3.1D-01,  2.4D-01,  2.6D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.262220  1 C  px                 9     -0.710243  1 C  pz         
-     3     -0.652834  1 C  px                35     -0.560826  6 Cl px         
-    23      0.473100  5 H  s                 21     -0.455476  4 H  s          
-    31      0.386277  6 Cl px                 5      0.366038  1 C  pz         
-    37      0.320146  6 Cl pz                33     -0.221726  6 Cl pz         
+    34     -1.521882  6 Cl s                 20      1.498634  3 H  s          
+    36     -1.340055  6 Cl py                30      0.982344  6 Cl s          
+     7      0.731601  1 C  px                32      0.721153  6 Cl py         
+    15     -0.389109  2 F  s                  3     -0.378968  1 C  px         
+    19     -0.343274  3 H  s                 24      0.280127  5 H  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.853200D-01
-              MO Center= -1.1D-01,  2.9D-01, -1.4D-01, r^2= 2.5D+00
+ Vector   28  Occ=0.000000D+00  E= 1.030475D+00
+              MO Center= -5.8D-02,  6.6D-01, -3.9D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.285613  1 C  pz                 5     -0.709903  1 C  pz         
-     7      0.702970  1 C  px                37     -0.569045  6 Cl pz         
-     3     -0.410230  1 C  px                19     -0.404537  3 H  s          
-    33      0.387396  6 Cl pz                35     -0.322438  6 Cl px         
-    21      0.316391  4 H  s                 23      0.295817  5 H  s          
+     9     -1.148171  1 C  pz                 8      1.048328  1 C  py         
+     7      0.873957  1 C  px                34      0.815124  6 Cl s          
+     4     -0.636997  1 C  py                 5      0.574599  1 C  pz         
+    36      0.558563  6 Cl py                21     -0.547235  4 H  s          
+    22     -0.492193  4 H  s                 20     -0.424521  3 H  s          
 
 
  center of mass
  --------------
- x =   0.51450532 y =   0.40360169 z =   0.93061121
+ x =   0.22495188 y =   0.66639307 z =   0.65295483
 
  moments of inertia (a.u.)
  ------------------
-         823.221695240553         -29.864766733457         -25.216309614290
-         -29.864766733457         112.958083898016        -210.641629055146
-         -25.216309614290        -210.641629055146         743.210753433291
+         486.347679782586          54.419507901739         -10.070125807906
+          54.419507901739          69.142550271367         -51.273581190333
+         -10.070125807906         -51.273581190333         457.531214584088
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.64   1.99  0.38  1.47  1.23  1.56
-    2 F    9     9.81   1.98  0.42  2.47  1.57  3.36
-    3 H    1     0.63   0.40  0.23
-    4 H    1     0.74   0.47  0.27
-    5 H    1     0.74   0.47  0.27
-    6 Cl  17    17.45   2.00  1.96  5.91  1.09  2.96  0.91  2.62
+    1 C    6     6.99   1.99  0.38  1.76  1.26  1.61
+    2 F    9     9.80   1.98  0.42  2.49  1.56  3.35
+    3 H    1     0.54   0.47  0.07
+    4 H    1     0.76   0.50  0.26
+    5 H    1     0.74   0.52  0.23
+    6 Cl  17    17.17   2.00  1.96  5.91  1.10  3.08  0.86  2.26
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -156607,19 +105797,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -1.180979      0.000000     16.648526
-     1   0 1 0     -2.205210      0.000000     15.258030
-     1   0 0 1     -2.499022      0.000000     30.439295
+     1   1 0 0     -0.339486      0.000000      6.703448
+     1   0 1 0     -2.565711      0.000000     23.472141
+     1   0 0 1     -1.628645      0.000000     20.362185
 
-     2   2 0 0    -20.377854      0.000000     19.596888
-     2   1 1 0     -3.387128      0.000000     20.336215
-     2   1 0 1     -2.465413      0.000000     27.645121
-     2   0 2 0    -43.493602      0.000000    358.056387
-     2   0 1 1    -11.146435      0.000000    112.028301
-     2   0 0 2    -25.973573      0.000000     77.143634
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -19.352318      0.000000     14.301987
+     2   1 1 0      0.701486      0.000000    -21.873804
+     2   1 0 1     -0.806611      0.000000      9.622230
+     2   0 2 0    -36.808227      0.000000    226.242961
+     2   0 1 1     -5.001961      0.000000     37.071220
+     2   0 0 2    -21.778748      0.000000     40.629097
 
                               NWChem Gradients Module
                               -----------------------
@@ -156636,1499 +105823,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.126349   1.288281  -0.004990   -0.003641   0.010008  -0.004625
-   2 F       0.984310   5.042038   2.775244   -0.001332   0.003681  -0.002167
-   3 H       0.711124   2.303810   1.633139    0.004776  -0.005141   0.006379
-   4 H       0.756696   1.684099  -1.796738    0.002325   0.001985  -0.001581
-   5 H      -2.162809   1.300236  -0.066250   -0.003250   0.000318   0.001389
-   6 Cl      0.543695  -2.537538   0.336582    0.001123  -0.010851   0.000605
+   1 C      -0.479774   1.010005  -0.723791   -0.008845   0.031613   0.064050
+   2 F      -0.022572   4.397394   1.570977   -0.004651  -0.076258  -0.050310
+   3 H       0.243093   2.122295   0.547528   -0.022878  -0.099724  -0.030032
+   4 H       0.511430   0.991774  -2.355694    0.005419  -0.016348   0.068144
+   5 H      -2.258155   0.790482  -0.243766    0.099512  -0.016476   0.022598
+   6 Cl      0.664051  -1.533470   0.742240   -0.068558   0.177194  -0.074450
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.39   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     7
- neb: final energy  -595.64763157439324     
- neb: running bead                     8
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.12357405    1.26528499   -0.00256854     2.000
-     2    1.38388530    4.81653824    3.37004064     1.720
-     3    0.70053476    2.31874312    1.62065418     1.300
-     4    0.74411299    1.68063521   -1.79631137     1.300
-     5   -2.15719957    1.29891447   -0.07844622     1.300
-     6    0.56386397   -2.42499423    0.38803715     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   182 )     182
-    2 (     29,   475 )     475
-    3 (      2,     6 )       6
-    4 (     11,   169 )     169
-    5 (     16,   162 )     162
-    6 (     28,   463 )     463
- number of -cosmo- surface points =      107
- molecular surface =     91.274 angstrom**2
- molecular volume  =     56.301 angstrom**3
- G(cav/disp)       =      1.316 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     343.2s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     343.2s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 107
-rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 107
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.864D+04 #integrals = 1.795D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6518364387  1.21D-02  4.78D-03    336.8
-                 2     -595.6518545538  6.66D-04  5.57D-04    336.8
-                 3     -595.6518551761  1.37D-04  1.17D-04    336.9
-                 4     -595.6518548560  2.48D-05  1.99D-05    337.0
-                 5     -595.6518549051  1.61D-06  1.31D-06    337.1
-                 6     -595.6518550117  8.60D-07  3.98D-07    337.1
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6518550117
- (electrostatic) solvation energy =       595.6518550117 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.651855011722
-      One-electron energy =  -1006.463923161417
-      Two-electron energy =    321.092160832116
- Nuclear repulsion energy =     83.244938552611
-             COSMO energy =      6.474968764969
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0703
-    2  -25.8251
-    3  -11.2119
-    4  -10.4625
-    5   -7.9263
-    6   -7.9232
-    7   -7.9231
-    8   -1.2511
-    9   -1.0724
-   10   -0.9030
-   11   -0.5952
-   12   -0.5884
-   13   -0.4779
-   14   -0.4312
-   15   -0.4287
-   16   -0.3588
-   17   -0.3583
-   18   -0.3323
-   19    0.1653
-   20    0.3099
-   21    0.3473
-   22    0.4844
-   23    0.7321
-   24    0.8102
-   25    0.8125
-   26    0.8690
-   27    0.9598
-   28    0.9854
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.251105D+00
-              MO Center=  7.3D-01,  2.5D+00,  1.8D+00, r^2= 3.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.821139  2 F  s                 10     -0.252402  2 F  s          
-    11      0.230282  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.072373D+00
-              MO Center=  2.0D-01, -8.0D-01,  1.4D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.512560  6 Cl s                 34      0.422848  6 Cl s          
-    26     -0.409344  6 Cl s                  6      0.299775  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.030113D-01
-              MO Center= -2.2D-02,  3.0D-01, -3.8D-03, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.594661  1 C  s                 34     -0.322993  6 Cl s          
-    30     -0.273790  6 Cl s                 26      0.228457  6 Cl s          
-     1     -0.187194  1 C  s                  2      0.184638  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-5.951749D-01
-              MO Center= -1.7D-01,  5.9D-01, -1.9D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.325568  1 C  px                 7      0.261666  1 C  px         
-    21      0.216552  4 H  s                 23     -0.216768  5 H  s          
-     5     -0.191643  1 C  pz                22      0.166761  4 H  s          
-    24     -0.167466  5 H  s                  9     -0.154354  1 C  pz         
-
- Vector   12  Occ=2.000000D+00  E=-5.884268D-01
-              MO Center=  8.5D-02,  8.0D-01,  2.8D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.318815  1 C  pz                 9      0.287024  1 C  pz         
-    19      0.226977  3 H  s                  3      0.174745  1 C  px         
-     7      0.156459  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.778801D-01
-              MO Center=  2.0D-01, -7.0D-01,  1.7D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.485357  6 Cl py                36      0.386740  6 Cl py         
-    28     -0.229088  6 Cl py                 8     -0.225370  1 C  py         
-     4     -0.211196  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.312356D-01
-              MO Center=  3.1D-01, -1.0D+00,  2.7D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.500305  6 Cl pz                37      0.461794  6 Cl pz         
-    31      0.273522  6 Cl px                35      0.252245  6 Cl px         
-    29     -0.232345  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.287282D-01
-              MO Center=  2.6D-01, -1.2D+00,  1.7D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.504078  6 Cl px                35      0.466833  6 Cl px         
-    33     -0.281989  6 Cl pz                37     -0.261178  6 Cl pz         
-    27     -0.233976  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.588270D-01
-              MO Center=  7.3D-01,  2.5D+00,  1.8D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.582524  2 F  px                12      0.463869  2 F  px         
-    18     -0.270835  2 F  pz                14     -0.216157  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.583497D-01
-              MO Center=  7.3D-01,  2.5D+00,  1.8D+00, r^2= 4.7D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.454781  2 F  pz                17     -0.388778  2 F  py         
-    14      0.359586  2 F  pz                13     -0.313066  2 F  py         
-    16      0.233020  2 F  px                12      0.184449  2 F  px         
-
- Vector   18  Occ=2.000000D+00  E=-3.322738D-01
-              MO Center=  6.3D-01,  2.2D+00,  1.5D+00, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.446982  2 F  py                13      0.365820  2 F  py         
-    18      0.328707  2 F  pz                 6      0.322425  1 C  s          
-    20     -0.281308  3 H  s                 14      0.269377  2 F  pz         
-     9      0.237127  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.653469D-01
-              MO Center=  5.9D-02, -1.6D-02,  6.4D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.876995  1 C  py                36      0.733061  6 Cl py         
-     6     -0.720640  1 C  s                 34      0.429872  6 Cl s          
-     4      0.353609  1 C  py                32      0.300159  6 Cl py         
-    30      0.153314  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.099423D-01
-              MO Center= -3.7D-01,  7.7D-01, -4.7D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.961129  1 C  s                 24     -1.376387  5 H  s          
-    22     -1.355044  4 H  s                  9     -0.638282  1 C  pz         
-     7     -0.424415  1 C  px                 8      0.261848  1 C  py         
-    20     -0.187450  3 H  s                 30      0.171992  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.473090D-01
-              MO Center= -3.4D-01,  7.7D-01, -4.8D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.519870  4 H  s                 24     -1.499105  5 H  s          
-     7     -1.237453  1 C  px                 9      0.740795  1 C  pz         
-     3     -0.245415  1 C  px                 8     -0.167132  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.844189D-01
-              MO Center=  3.6D-01,  1.1D+00,  8.2D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.144253  3 H  s                  9     -1.095162  1 C  pz         
-     6     -0.965034  1 C  s                  7     -0.575432  1 C  px         
-     8     -0.567157  1 C  py                15     -0.361839  2 F  s          
-    24     -0.296738  5 H  s                 17      0.295069  2 F  py         
-    22     -0.293448  4 H  s                  5     -0.203125  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.321082D-01
-              MO Center=  3.7D-01, -1.6D+00,  2.4D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.696665  6 Cl s                 34     -1.703288  6 Cl s          
-    32     -0.506441  6 Cl py                26     -0.381089  6 Cl s          
-    36      0.317618  6 Cl py                 8     -0.247553  1 C  py         
-    28      0.153151  6 Cl py         
-
- Vector   24  Occ=0.000000D+00  E= 8.101883D-01
-              MO Center=  2.8D-01, -1.1D+00,  2.3D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.040097  6 Cl pz                37     -0.956122  6 Cl pz         
-    31      0.459353  6 Cl px                35     -0.416274  6 Cl px         
-    29     -0.300300  6 Cl pz                36     -0.295672  6 Cl py         
-    32      0.266354  6 Cl py                19      0.227416  3 H  s          
-     9     -0.217490  1 C  pz                 5      0.176103  1 C  pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.124616D-01
-              MO Center=  2.7D-01, -1.1D+00,  1.8D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.041419  6 Cl px                35     -0.958391  6 Cl px         
-    33     -0.497968  6 Cl pz                37      0.459304  6 Cl pz         
-    27     -0.300597  6 Cl px                 7     -0.262242  1 C  px         
-    23     -0.202450  5 H  s                 21      0.189498  4 H  s          
-     3      0.171901  1 C  px                32      0.156824  6 Cl py         
-
- Vector   26  Occ=0.000000D+00  E= 8.690426D-01
-              MO Center=  1.7D-01, -7.4D-01,  1.2D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.513001  6 Cl py                34      1.311788  6 Cl s          
-    32     -1.002371  6 Cl py                 8      0.989897  1 C  py         
-    30     -0.873815  6 Cl s                 35     -0.341667  6 Cl px         
-     6     -0.332350  1 C  s                  4     -0.307150  1 C  py         
-    28      0.277329  6 Cl py                31      0.244858  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.597589D-01
-              MO Center=  6.3D-02,  4.2D-01,  1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.260672  1 C  px                 9     -0.725206  1 C  pz         
-     3     -0.654678  1 C  px                35     -0.551170  6 Cl px         
-    23      0.478021  5 H  s                 21     -0.465558  4 H  s          
-     5      0.375255  1 C  pz                31      0.354807  6 Cl px         
-    37      0.321480  6 Cl pz                33     -0.208270  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.853737D-01
-              MO Center= -1.1D-01,  3.4D-01, -1.4D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.306209  1 C  pz                 7      0.733069  1 C  px         
-     5     -0.718546  1 C  pz                37     -0.545559  6 Cl pz         
-     3     -0.420687  1 C  px                19     -0.400773  3 H  s          
-    33      0.342925  6 Cl pz                21      0.325910  4 H  s          
-    23      0.314189  5 H  s                 35     -0.307167  6 Cl px         
-
-
- center of mass
- --------------
- x =   0.63498775 y =   0.39469700 z =   1.12055177
-
- moments of inertia (a.u.)
- ------------------
-         805.123185193286         -59.725508713128         -47.136991675486
-         -59.725508713128         165.922312235620        -245.565347637216
-         -47.136991675486        -245.565347637216         690.422350592136
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.70   1.99  0.37  1.50  1.24  1.60
-    2 F    9     9.81   1.98  0.42  2.47  1.57  3.36
-    3 H    1     0.65   0.40  0.24
-    4 H    1     0.74   0.47  0.27
-    5 H    1     0.74   0.47  0.27
-    6 Cl  17    17.36   2.00  1.96  5.91  1.10  2.97  0.90  2.53
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.511530      0.000000     20.586659
-     1   0 1 0     -2.382007      0.000000     15.013945
-     1   0 0 1     -3.065412      0.000000     36.657483
-
-     2   2 0 0    -21.153080      0.000000     28.430857
-     2   1 1 0     -4.997273      0.000000     35.879378
-     2   1 0 1     -4.160533      0.000000     45.663145
-     2   0 2 0    -41.393254      0.000000    328.255475
-     2   0 1 1    -13.284448      0.000000    130.708116
-     2   0 0 2    -29.178893      0.000000    110.633751
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.123574   1.265285  -0.002569   -0.001818   0.001916  -0.002893
-   2 F       1.383885   4.816538   3.370041   -0.000253   0.006533   0.000545
-   3 H       0.700535   2.318743   1.620654    0.002840  -0.003985   0.003553
-   4 H       0.744113   1.680635  -1.796311    0.001590   0.001520  -0.000968
-   5 H      -2.157200   1.298914  -0.078446   -0.001823   0.000198   0.001104
-   6 Cl      0.563864  -2.424994   0.388037   -0.000535  -0.006182  -0.001341
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     8
- neb: final energy  -595.65185501172175     
- neb: running bead                     9
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.12641628    1.27879054   -0.00405654     2.000
-     2    1.78566925    4.55626616    3.98353847     1.720
-     3    0.68881319    2.31420769    1.60441712     1.300
-     4    0.73141147    1.67929219   -1.80293764     1.300
-     5   -2.15725893    1.30426530   -0.09223259     1.300
-     6    0.62107676   -2.32824210    0.47946616     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   190 )     190
-    2 (     29,   492 )     492
-    3 (      0,     0 )       0
-    4 (     11,   168 )     168
-    5 (     16,   159 )     159
-    6 (     28,   459 )     459
- number of -cosmo- surface points =      104
- molecular surface =     92.228 angstrom**2
- molecular volume  =     56.917 angstrom**3
- G(cav/disp)       =      1.321 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     344.2s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     344.2s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 107 long, buffer is 104
-rtdb_seq_get: "cosmo:qrawe" is 107 long, buffer is 104
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.818D+04 #integrals = 1.772D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6524885307  3.90D-03  1.55D-03    337.8
-                 2     -595.6524907277  1.34D-04  9.80D-05    337.8
-                 3     -595.6524904851  2.18D-05  1.60D-05    337.9
-                 4     -595.6524909987  5.69D-06  3.94D-06    338.0
-                 5     -595.6524907772  2.65D-06  1.27D-06    338.1
-                 6     -595.6524908907  7.18D-07  2.92D-07    338.1
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6524908907
- (electrostatic) solvation energy =       595.6524908907 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.652490890714
-      One-electron energy =  -1005.504263642647
-      Two-electron energy =    320.582167873613
- Nuclear repulsion energy =     82.804354758148
-             COSMO energy =      6.465250120172
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0759
-    2  -25.8134
-    3  -11.2179
-    4  -10.4687
-    5   -7.9325
-    6   -7.9292
-    7   -7.9291
-    8   -1.2383
-    9   -1.0832
-   10   -0.9077
-   11   -0.6002
-   12   -0.5959
-   13   -0.4855
-   14   -0.4338
-   15   -0.4325
-   16   -0.3484
-   17   -0.3483
-   18   -0.3295
-   19    0.1667
-   20    0.3093
-   21    0.3440
-   22    0.4639
-   23    0.7304
-   24    0.8090
-   25    0.8097
-   26    0.8642
-   27    0.9543
-   28    0.9782
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.238270D+00
-              MO Center=  9.4D-01,  2.4D+00,  2.1D+00, r^2= 3.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.826048  2 F  s                 10     -0.253041  2 F  s          
-    11      0.230064  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.083244D+00
-              MO Center=  2.2D-01, -7.2D-01,  1.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.508858  6 Cl s                 34      0.411120  6 Cl s          
-    26     -0.405079  6 Cl s                  6      0.312677  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.076775D-01
-              MO Center= -6.6D-03,  2.8D-01,  1.5D-02, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.591605  1 C  s                 34     -0.332798  6 Cl s          
-    30     -0.284568  6 Cl s                 26      0.236087  6 Cl s          
-     1     -0.185565  1 C  s                  2      0.182664  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.001687D-01
-              MO Center= -1.5D-01,  5.9D-01, -1.9D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.320234  1 C  px                 7      0.259980  1 C  px         
-    21      0.218162  4 H  s                 23     -0.211263  5 H  s          
-     5     -0.202152  1 C  pz                 9     -0.165479  1 C  pz         
-    22      0.163351  4 H  s                 24     -0.158928  5 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-5.958705D-01
-              MO Center=  5.8D-02,  7.4D-01,  2.4D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.317548  1 C  pz                 9      0.283043  1 C  pz         
-    19      0.230540  3 H  s                  3      0.187754  1 C  px         
-     7      0.166161  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.855333D-01
-              MO Center=  2.2D-01, -6.7D-01,  1.9D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.481007  6 Cl py                36      0.371022  6 Cl py         
-     8     -0.236924  1 C  py                 4     -0.226009  1 C  py         
-    28     -0.226633  6 Cl py         
-
- Vector   14  Occ=2.000000D+00  E=-4.338105D-01
-              MO Center=  3.3D-01, -1.0D+00,  3.0D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.497876  6 Cl pz                37      0.456643  6 Cl pz         
-    31      0.274578  6 Cl px                35      0.251779  6 Cl px         
-    29     -0.230702  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.325210D-01
-              MO Center=  2.9D-01, -1.1D+00,  2.1D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.500752  6 Cl px                35      0.460289  6 Cl px         
-    33     -0.289042  6 Cl pz                37     -0.265683  6 Cl pz         
-    27     -0.231983  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.484319D-01
-              MO Center=  9.4D-01,  2.4D+00,  2.1D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.583446  2 F  px                12      0.463559  2 F  px         
-    18     -0.273146  2 F  pz                14     -0.217196  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.483188D-01
-              MO Center=  9.4D-01,  2.4D+00,  2.1D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.490633  2 F  py                13      0.390624  2 F  py         
-    18     -0.375793  2 F  pz                14     -0.297795  2 F  pz         
-    16     -0.181417  2 F  px         
-
- Vector   18  Occ=2.000000D+00  E=-3.294752D-01
-              MO Center=  8.6D-01,  2.2D+00,  1.9D+00, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.407336  2 F  pz                17      0.378121  2 F  py         
-    14      0.332672  2 F  pz                20     -0.318603  3 H  s          
-     6      0.309278  1 C  s                 13      0.308313  2 F  py         
-     9      0.212769  1 C  pz                16      0.186578  2 F  px         
-    12      0.152458  2 F  px         
-
- Vector   19  Occ=0.000000D+00  E= 1.667233D-01
-              MO Center=  7.6D-02, -3.6D-02,  8.5D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.881231  1 C  py                 6     -0.795923  1 C  s          
-    36      0.766975  6 Cl py                34      0.471881  6 Cl s          
-     4      0.342567  1 C  py                32      0.303576  6 Cl py         
-     7     -0.161473  1 C  px                35     -0.158035  6 Cl px         
-
- Vector   20  Occ=0.000000D+00  E= 3.092802D-01
-              MO Center= -3.7D-01,  7.8D-01, -4.8D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.957392  1 C  s                 24     -1.376768  5 H  s          
-    22     -1.358751  4 H  s                  9     -0.646216  1 C  pz         
-     7     -0.427243  1 C  px                 8      0.263328  1 C  py         
-    20     -0.182966  3 H  s                 30      0.177631  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.440180D-01
-              MO Center= -3.5D-01,  7.7D-01, -4.8D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.517595  4 H  s                 24     -1.500666  5 H  s          
-     7     -1.238111  1 C  px                 9      0.739190  1 C  pz         
-     3     -0.244334  1 C  px                 8     -0.163153  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.639237D-01
-              MO Center=  3.5D-01,  1.2D+00,  8.1D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.063282  3 H  s                  9     -1.086832  1 C  pz         
-     6     -0.922013  1 C  s                  7     -0.571513  1 C  px         
-     8     -0.536935  1 C  py                22     -0.315416  4 H  s          
-    24     -0.314443  5 H  s                 15     -0.271445  2 F  s          
-     5     -0.210424  1 C  pz                18      0.209134  2 F  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.304063D-01
-              MO Center=  4.0D-01, -1.6D+00,  3.0D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34     -1.717904  6 Cl s                 30      1.696426  6 Cl s          
-    32     -0.504931  6 Cl py                26     -0.379335  6 Cl s          
-    36      0.304298  6 Cl py                 8     -0.262288  1 C  py         
-    28      0.152835  6 Cl py         
-
- Vector   24  Occ=0.000000D+00  E= 8.090117D-01
-              MO Center=  3.1D-01, -1.0D+00,  2.6D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.997966  6 Cl pz                37     -0.920554  6 Cl pz         
-    31      0.533996  6 Cl px                35     -0.487184  6 Cl px         
-    36     -0.328142  6 Cl py                32      0.309739  6 Cl py         
-    29     -0.287708  6 Cl pz                19      0.219318  3 H  s          
-     9     -0.205075  1 C  pz                 5      0.154768  1 C  pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.096815D-01
-              MO Center=  2.9D-01, -1.0D+00,  2.3D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.003215  6 Cl px                35     -0.926328  6 Cl px         
-    33     -0.578748  6 Cl pz                37      0.534942  6 Cl pz         
-    27     -0.289258  6 Cl px                 7     -0.245482  1 C  px         
-    23     -0.195824  5 H  s                 21      0.194781  4 H  s          
-    29      0.166865  6 Cl pz                 3      0.163222  1 C  px         
-
- Vector   26  Occ=0.000000D+00  E= 8.642109D-01
-              MO Center=  2.1D-01, -7.3D-01,  1.6D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.523599  6 Cl py                34      1.347104  6 Cl s          
-     8      1.000235  1 C  py                32     -0.995485  6 Cl py         
-    30     -0.879483  6 Cl s                 35     -0.370588  6 Cl px         
-     6     -0.353395  1 C  s                  4     -0.305252  1 C  py         
-    37     -0.285886  6 Cl pz                28      0.276054  6 Cl py         
-
- Vector   27  Occ=0.000000D+00  E= 9.542763D-01
-              MO Center=  6.6D-02,  4.3D-01,  1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.263045  1 C  px                 9     -0.727989  1 C  pz         
-     3     -0.655358  1 C  px                35     -0.556716  6 Cl px         
-    23      0.475445  5 H  s                 21     -0.467384  4 H  s          
-     5      0.376747  1 C  pz                31      0.349639  6 Cl px         
-    37      0.322464  6 Cl pz                33     -0.202685  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.782164D-01
-              MO Center= -1.1D-01,  3.6D-01, -1.3D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.345257  1 C  pz                 7      0.745854  1 C  px         
-     5     -0.716204  1 C  pz                37     -0.537595  6 Cl pz         
-    19     -0.438298  3 H  s                  3     -0.407978  1 C  px         
-    33      0.322981  6 Cl pz                21      0.313886  4 H  s          
-    23      0.302718  5 H  s                 35     -0.294589  6 Cl px         
-
-
- center of mass
- --------------
- x =   0.77377650 y =   0.37440576 z =   1.33504222
-
- moments of inertia (a.u.)
- ------------------
-         796.291860781052         -82.086899521235         -74.276557101629
-         -82.086899521235         231.090625169821        -271.808266290209
-         -74.276557101629        -271.808266290209         642.520817966581
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.71   1.99  0.37  1.51  1.24  1.60
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.38
-    3 H    1     0.68   0.42  0.26
-    4 H    1     0.73   0.47  0.26
-    5 H    1     0.73   0.47  0.26
-    6 Cl  17    17.31   2.00  1.96  5.91  1.10  2.97  0.89  2.48
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.916758      0.000000     25.133796
-     1   0 1 0     -2.433791      0.000000     14.396788
-     1   0 0 1     -3.738767      0.000000     43.687679
-
-     2   2 0 0    -22.231901      0.000000     41.014129
-     2   1 1 0     -6.465830      0.000000     47.680282
-     2   1 0 1     -6.409878      0.000000     69.070390
-     2   0 2 0    -39.425565      0.000000    298.676662
-     2   0 1 1    -15.323314      0.000000    144.907102
-     2   0 0 2    -33.288170      0.000000    152.558646
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.126416   1.278791  -0.004057   -0.001297  -0.001411  -0.002870
-   2 F       1.785669   4.556266   3.983538    0.002406   0.007554   0.006305
-   3 H       0.688813   2.314208   1.604417    0.000489  -0.002761  -0.000360
-   4 H       0.731411   1.679292  -1.802938    0.000392   0.000036  -0.001142
-   5 H      -2.157259   1.304265  -0.092233   -0.001219  -0.000214  -0.000133
-   6 Cl      0.621077  -2.328242   0.479466   -0.000770  -0.003204  -0.001800
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     9
- neb: final energy  -595.65249089071358     
- neb: sum0a,sum0b,sum0,sum0_old=   1.5861780299357087E-002   1.2313809398950659E-002   1.2313809398950659E-002   1.5861780299357087E-002                    1 T  0.10000000000000002     
- neb: imax,Gmax=                  114   3.7622207402576248E-002
-
- neb: Path Energy #                    6
- neb: ----------------------------
- neb:                     1  -595.76264208007558     
- neb:                     2  -595.75917683797093     
- neb:                     3  -595.73946218618983     
- neb:                     4  -595.68783872284189     
- neb:                     5  -595.64464402298256     
- neb:                     6  -595.64108104457148     
- neb:                     7  -595.64763157439324     
- neb:                     8  -595.65185501172175     
- neb:                     9  -595.65249089071358     
- neb:                    10  -595.64653344787507     
-
-
- XYZ FILE for bead_list:bead_list                                         
- ------------------------------------------
-                    6
- energy=  -595.76264208007558     
-C          -0.129967    1.217025    0.011417
-F          -0.349175    2.621331   -0.010145
-H           0.429645    0.964579    0.895286
-H           0.422060    0.933614   -0.867230
-H          -1.081276    0.715716    0.024032
-Cl          0.244232   -1.971061   -0.001723
-                    6
- energy=  -595.75917683797093     
-C          -0.126147    1.212848    0.021194
-F          -0.229550    2.626412    0.187640
-H           0.433158    0.929266    0.887922
-H           0.406877    0.941295   -0.884425
-H          -1.093004    0.729720   -0.004353
-Cl          0.313280   -1.807168    0.159441
-                    6
- energy=  -595.73946218618983     
-C          -0.111328    1.186261    0.033332
-F          -0.076360    2.626603    0.457935
-H           0.430956    0.910716    0.889472
-H           0.397613    0.949637   -0.908653
-H          -1.112897    0.736117   -0.018572
-Cl          0.328700   -1.676140    0.187507
-                    6
- energy=  -595.68783872284189     
-C          -0.101396    1.058973    0.022070
-F           0.063700    2.672517    0.706567
-H           0.432859    0.978258    0.907127
-H           0.408788    0.930709   -0.930169
-H          -1.132580    0.716393   -0.021901
-Cl          0.318339   -1.599421    0.180817
-                    6
- energy=  -595.64464402298256     
-C          -0.087606    0.885460    0.003618
-F           0.184186    2.730842    0.926749
-H           0.415821    1.079586    0.901132
-H           0.413877    0.914942   -0.945608
-H          -1.145089    0.700830   -0.027172
-Cl          0.307340   -1.522922    0.174071
-                    6
- energy=  -595.64108104457148     
-C          -0.071182    0.740555   -0.002854
-F           0.328984    2.737567    1.174385
-H           0.390473    1.173688    0.880035
-H           0.411243    0.903212   -0.950111
-H          -1.145250    0.692054   -0.032041
-Cl          0.296230   -1.423872    0.168061
-                    6
- energy=  -595.64763157439324     
-C          -0.066861    0.681728   -0.002641
-F           0.520874    2.668131    1.468595
-H           0.376311    1.219124    0.864220
-H           0.400426    0.891186   -0.950792
-H          -1.144509    0.688055   -0.035058
-Cl          0.287711   -1.342807    0.178111
-                    6
- energy=  -595.65185501172175     
-C          -0.065393    0.669560   -0.001359
-F           0.732320    2.548801    1.783348
-H           0.370707    1.227026    0.857613
-H           0.393767    0.889353   -0.950567
-H          -1.141540    0.687356   -0.041512
-Cl          0.298384   -1.283251    0.205340
-                    6
- energy=  -595.65249089071358     
-C          -0.066897    0.676707   -0.002147
-F           0.944935    2.411071    2.107997
-H           0.364504    1.224625    0.849021
-H           0.387046    0.888643   -0.954073
-H          -1.141572    0.690187   -0.048807
-Cl          0.328660   -1.232052    0.253722
-                    6
- energy=  -595.64653344787507     
-C          -0.070309    0.672750   -0.008802
-F           1.170357    2.324796    2.451155
-H           0.361034    1.219690    0.837745
-H           0.388108    0.888905   -0.955178
-H          -1.143740    0.692089   -0.050320
-Cl          0.362171   -1.189840    0.319491
-
-      
-     NEB Method
-     algorithm      =         3 (QN Fixed Point - Damped Verlet)
-     maxiter        =        10
-     nbeads         =        10
-     nhist          =        10
-     natoms         =         6
-     stepsize       = 0.100E+00
-     trust          = 0.100E+00
-     kbeads         = 0.100E+01
-     Gmax tolerance = 0.450E-03
-     Grms tolerance = 0.300E-03
-     Xmax tolerance = 0.180E-03
-     Xrms tolerance = 0.120E-03
-      
-
-     Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
-     ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb    6    -595.678304    -595.644644    -595.762642    -595.641081  0.03762  0.00827  0.00569  0.02120    345.2
-                                                                    
-
- it,converged=                    6 F
- neb: iteration #                    7
- neb: using fixed point
- neb: |<s|s>|,<g|s>=   8.1249002417474028E-002   8.8550129348875073E-002
- neb: taking fixed point step, running internal beads
- neb: running bead                     2
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.23482277    2.29285767    0.04523389     2.000
-     2   -0.43343126    4.96313514    0.35584817     1.720
-     3    0.82029813    1.74390516    1.67857380     1.300
-     4    0.76876633    1.78717154   -1.66862911     1.300
-     5   -2.06490443    1.38641547   -0.00590779     1.300
-     6    0.59365032   -3.41437012    0.30318135     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   172 )     172
-    2 (     23,   359 )     359
-    3 (     10,   129 )     129
-    4 (     11,   147 )     147
-    5 (     14,   140 )     140
-    6 (     28,   508 )     508
- number of -cosmo- surface points =      106
- molecular surface =     90.085 angstrom**2
- molecular volume  =     55.588 angstrom**3
- G(cav/disp)       =      1.310 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     345.2s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     345.2s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.820D+04 #integrals = 1.681D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7595087972  9.57D-03  3.51D-03    338.8
-                 2     -595.7595154863  9.76D-05  4.09D-05    338.9
-                 3     -595.7595156603  8.18D-06  3.05D-06    338.9
-                 4     -595.7595157011  8.38D-07  3.65D-07    339.0
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7595157011
- (electrostatic) solvation energy =       595.7595157011 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.759515701117
-      One-electron energy =  -1003.229670936530
-      Two-electron energy =    319.045892183766
- Nuclear repulsion energy =     81.879385530115
-             COSMO energy =      6.544877521533
-
-        Time for solution =      0.3s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9722
-    2  -26.1074
-    3  -11.2212
-    4  -10.3611
-    5   -7.8240
-    6   -7.8240
-    7   -7.8240
-    8   -1.5351
-    9   -0.9474
-   10   -0.9247
-   11   -0.6615
-   12   -0.6537
-   13   -0.6199
-   14   -0.5054
-   15   -0.5035
-   16   -0.3625
-   17   -0.3624
-   18   -0.3590
-   19    0.3030
-   20    0.3480
-   21    0.3646
-   22    0.3835
-   23    0.7441
-   24    0.8674
-   25    0.8730
-   26    0.8828
-   27    0.9569
-   28    0.9598
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    9  Occ=2.000000D+00  E=-9.474171D-01
-              MO Center=  1.9D-01, -9.4D-01,  1.3D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.471688  6 Cl s                 30      0.467878  6 Cl s          
-    26     -0.391427  6 Cl s                  6      0.294456  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.247236D-01
-              MO Center=  1.1D-03,  4.1D-01,  7.5D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.490249  1 C  s                 34     -0.312073  6 Cl s          
-    30     -0.296647  6 Cl s                 26      0.251204  6 Cl s          
-    15     -0.240940  2 F  s                  2      0.180212  1 C  s          
-     1     -0.169952  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.615142D-01
-              MO Center= -1.7D-01,  1.9D+00,  1.4D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.327105  2 F  pz                14      0.304149  2 F  pz         
-    16      0.235920  2 F  px                 5      0.220833  1 C  pz         
-    12      0.218913  2 F  px                 9      0.207367  1 C  pz         
-
- Vector   12  Occ=2.000000D+00  E=-6.537332D-01
-              MO Center= -2.0D-01,  2.0D+00,  5.1D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.351105  2 F  px                12      0.325773  2 F  px         
-    18     -0.237585  2 F  pz                14     -0.220241  2 F  pz         
-     7      0.214368  1 C  px                 3      0.210153  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-6.198742D-01
-              MO Center= -1.8D-01,  2.1D+00,  1.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.473117  2 F  py                13      0.399210  2 F  py         
-     4     -0.268257  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-5.053526D-01
-              MO Center= -1.9D-01,  1.7D+00,  2.5D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.364827  2 F  px                12      0.306331  2 F  px         
-     3     -0.250040  1 C  px                18      0.251265  2 F  pz         
-    14      0.211509  2 F  pz                19     -0.211274  3 H  s          
-    20     -0.204534  3 H  s                 24      0.192637  5 H  s          
-    23      0.177937  5 H  s                  5     -0.173633  1 C  pz         
-
- Vector   15  Occ=2.000000D+00  E=-5.034818D-01
-              MO Center= -1.1D-01,  1.7D+00, -7.3D-02, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.350952  2 F  pz                14      0.294406  2 F  pz         
-     5     -0.248993  1 C  pz                22      0.246984  4 H  s          
-    16     -0.240690  2 F  px                21      0.226431  4 H  s          
-    12     -0.201606  2 F  px                 3      0.174145  1 C  px         
-    24     -0.150148  5 H  s          
-
- Vector   16  Occ=2.000000D+00  E=-3.625097D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.570848  6 Cl pz                33      0.540264  6 Cl pz         
-    29     -0.258615  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.623539D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.572399  6 Cl px                31      0.542088  6 Cl px         
-    27     -0.259451  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.589880D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.6D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.574692  6 Cl py                32      0.551807  6 Cl py         
-    28     -0.263272  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 3.029972D-01
-              MO Center= -5.4D-02,  9.8D-01,  6.8D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.862720  1 C  s                 20     -1.125496  3 H  s          
-    22     -0.982004  4 H  s                 24     -0.968016  5 H  s          
-     8     -0.893981  1 C  py                15      0.271258  2 F  s          
-     4     -0.211226  1 C  py                 7      0.153601  1 C  px         
-
- Vector   20  Occ=0.000000D+00  E= 3.479533D-01
-              MO Center= -1.7D-01,  1.1D+00, -2.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.049315  1 C  s                 22     -1.042166  4 H  s          
-    24     -0.854000  5 H  s                  9     -0.840820  1 C  pz         
-    20      0.795463  3 H  s                  7     -0.450281  1 C  px         
-    15     -0.427424  2 F  s                  8      0.406835  1 C  py         
-    17      0.355161  2 F  py                 5     -0.184701  1 C  pz         
-
- Vector   21  Occ=0.000000D+00  E= 3.646196D-01
-              MO Center= -4.0D-01,  8.5D-01, -3.5D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.540630  5 H  s                 22      1.404897  4 H  s          
-     7     -1.204785  1 C  px                 9      0.647121  1 C  pz         
-     3     -0.283040  1 C  px                 5      0.153638  1 C  pz         
-    16      0.152601  2 F  px         
-
- Vector   22  Occ=0.000000D+00  E= 3.835496D-01
-              MO Center=  2.4D-01,  1.1D+00,  6.1D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.580221  3 H  s                  9     -0.941515  1 C  pz         
-     6     -0.886184  1 C  s                  8     -0.576540  1 C  py         
-    15      0.503824  2 F  s                  7     -0.499967  1 C  px         
-    24     -0.414122  5 H  s                 17     -0.395930  2 F  py         
-    22     -0.367419  4 H  s                  5     -0.205928  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.440799D-01
-              MO Center=  2.9D-01, -1.7D+00,  1.4D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.743653  6 Cl s                 34     -1.608049  6 Cl s          
-    26     -0.416259  6 Cl s                  6     -0.401655  1 C  s          
-     4     -0.262819  1 C  py                32     -0.196651  6 Cl py         
-    20      0.188889  3 H  s                 36      0.177047  6 Cl py         
-     8      0.150372  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.673792D-01
-              MO Center=  2.6D-01, -1.4D+00,  1.7D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.849683  6 Cl px                33     -0.784895  6 Cl pz         
-    35     -0.784603  6 Cl px                37      0.724532  6 Cl pz         
-     7     -0.386982  1 C  px                 9      0.357473  1 C  pz         
-    21      0.249807  4 H  s                 27     -0.247017  6 Cl px         
-    29      0.228201  6 Cl pz                23     -0.180240  5 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.729665D-01
-              MO Center=  2.8D-01, -1.5D+00,  1.4D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.833877  6 Cl pz                31      0.805492  6 Cl px         
-    37     -0.773457  6 Cl pz                35     -0.745842  6 Cl px         
-     9     -0.357946  1 C  pz                 7     -0.320425  1 C  px         
-    29     -0.242126  6 Cl pz                27     -0.233968  6 Cl px         
-    23     -0.197899  5 H  s                 32     -0.184898  6 Cl py         
-
- Vector   26  Occ=0.000000D+00  E= 8.828010D-01
-              MO Center=  1.9D-01, -9.8D-01,  1.1D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.016334  6 Cl py                36     -0.914682  6 Cl py         
-     4     -0.496786  1 C  py                 8      0.372679  1 C  py         
-     6     -0.337946  1 C  s                 28     -0.296886  6 Cl py         
-    33      0.278561  6 Cl pz                37     -0.263288  6 Cl pz         
-    20      0.232215  3 H  s                 19      0.187964  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.569426D-01
-              MO Center= -1.5D-01,  1.0D+00, -8.7D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.207244  1 C  pz                 7      0.778274  1 C  px         
-     5     -0.639306  1 C  pz                19     -0.519529  3 H  s          
-     3     -0.413541  1 C  px                33      0.315267  6 Cl pz         
-    37     -0.316603  6 Cl pz                23      0.294961  5 H  s          
-    21      0.251522  4 H  s                 31      0.185858  6 Cl px         
-
- Vector   28  Occ=0.000000D+00  E= 9.598428D-01
-              MO Center= -4.0D-02,  9.1D-01,  1.5D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.122816  1 C  px                 9     -0.717802  1 C  pz         
-     3     -0.618692  1 C  px                21     -0.470317  4 H  s          
-    23      0.447425  5 H  s                  5      0.399818  1 C  pz         
-    35     -0.361301  6 Cl px                31      0.359231  6 Cl px         
-    33     -0.242313  6 Cl pz                37      0.243359  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.13374743 y =   0.10675774 z =   0.25959032
-
- moments of inertia (a.u.)
- ------------------
-         952.808773442794         119.253670849934          -0.947978120443
-         119.253670849934          27.532677700621           3.376235794781
-          -0.947978120443           3.376235794781         967.058857761929
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.19   1.99  0.38  1.54  1.02  1.26
-    2 F    9     9.46   1.98  0.44  2.46  1.55  3.03
-    3 H    1     0.78   0.49  0.28
-    4 H    1     0.79   0.49  0.31
-    5 H    1     0.79   0.49  0.30
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.14
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.497497      0.000000      4.306398
-     1   0 1 0      2.238746      0.000000      5.298562
-     1   0 0 1     -0.420072      0.000000      8.632157
-
-     2   2 0 0    -20.559434      0.000000     13.540487
-     2   1 1 0      2.777756      0.000000    -57.107481
-     2   1 0 1     -0.069822      0.000000      1.714214
-     2   0 2 0    -40.233988      0.000000    459.579603
-     2   0 1 1      0.409512      0.000000     -1.143598
-     2   0 0 2    -20.246414      0.000000      8.316518
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.234823   2.292858   0.045234   -0.006089  -0.003064  -0.006001
-   2 F      -0.433431   4.963135   0.355848    0.008379  -0.000122   0.013486
-   3 H       0.820298   1.743905   1.678574   -0.000864   0.012941   0.000194
-   4 H       0.768766   1.787172  -1.668629   -0.000067  -0.009114  -0.004509
-   5 H      -2.064904   1.386415  -0.005908   -0.000662  -0.007695  -0.003575
-   6 Cl      0.593650  -3.414370   0.303181   -0.000697   0.007053   0.000405
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.36   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.36   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     2
- neb: final energy  -595.75951570111670     
+ neb: final energy  -595.52381398913133     
  neb: running bead                     3
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.58529688    1.02013884   -1.14520097     2.000
+     2    0.47977750    4.74996019    2.76744515     1.720
+     3   -0.16071393    2.64771418   -0.09216485     1.300
+     4    0.80564235    0.92849023   -2.55054581     1.300
+     5   -2.29346491    0.69325619   -0.16857995     1.300
+     6    0.76897455   -1.81421690    1.22004727     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     22,     0 )       0
+    2 (     28,     0 )       0
+    3 (      8,     0 )       0
+    4 (     12,     0 )       0
+    5 (     14,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      110
+ molecular surface =    105.421 angstrom**2
+ molecular volume  =     65.033 angstrom**3
+ G(cav/disp)       =      1.387 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -158137,31 +105893,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.20632888    2.24313343    0.07353029     2.000
-     2   -0.13942524    4.95755090    0.87189340     1.720
-     3    0.82177646    1.70378568    1.68457082     1.300
-     4    0.75174374    1.80706283   -1.70906920     1.300
-     5   -2.09956788    1.40374557   -0.02918755     1.300
-     6    0.62049844   -3.16717536    0.35243505     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     17,   167 )     167
-    2 (     24,   367 )     367
-    3 (     10,   121 )     121
-    4 (      9,   146 )     146
-    5 (     14,   143 )     143
-    6 (     28,   501 )     501
- number of -cosmo- surface points =      102
- molecular surface =     89.380 angstrom**2
- molecular volume  =     55.111 angstrom**3
- G(cav/disp)       =      1.307 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -158197,7 +105928,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at     346.1s
+ Forming initial guess at     344.7s
 
 
  Loading old vectors from job with title :
@@ -158205,7 +105936,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     346.1s
+ Starting SCF solution at     344.7s
 
 
 
@@ -158218,293 +105949,280 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 102
-rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 102
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.897D+04 #integrals = 1.734D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.7407372644  1.59D-02  4.20D-03    339.6
-                 2     -595.7407562542  1.60D-04  5.56D-05    339.7
-                 3     -595.7407563547  8.44D-06  3.49D-06    339.7
-                 4     -595.7407565122  2.14D-06  9.23D-07    339.8
-                 5     -595.7407564109  1.11D-06  3.95D-07    339.9
-                 6     -595.7407564150  1.27D-06  4.54D-07    340.0
-                 7     -595.7407564240  5.59D-07  1.85D-07    340.1
+                 1     -595.5919431810  6.83D-02  1.83D-02    344.8
+                 2     -595.5923858209  4.06D-03  1.74D-03    344.9
+                 3     -595.5923901174  5.10D-04  4.12D-04    345.1
+                 4     -595.5923901979  1.18D-04  9.78D-05    345.3
+                 5     -595.5923902014  2.77D-05  2.30D-05    345.6
+                 6     -595.5923902051  6.51D-06  5.39D-06    345.7
+                 7     -595.5923902076  1.52D-06  1.26D-06    345.9
+                 8     -595.5923902010  3.52D-07  2.91D-07    346.0
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7407564240
- (electrostatic) solvation energy =       595.7407564240 (******** kcal/mol)
+                 sol phase energy =      -595.5923902010
+ (electrostatic) solvation energy =       595.5923902010 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.740756423962
-      One-electron energy =  -1005.191496781163
-      Two-electron energy =    320.134056795454
- Nuclear repulsion energy =     82.717265263499
-             COSMO energy =      6.599418298247
+         Total SCF energy =   -595.592390200986
+      One-electron energy =  -1011.019433029078
+      Two-electron energy =    323.428487960446
+ Nuclear repulsion energy =     85.111160569172
+             COSMO energy =      6.887394298475
 
-        Time for solution =      0.6s
+        Time for solution =      1.3s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9719
-    2  -26.0915
-    3  -11.2248
-    4  -10.3609
-    5   -7.8237
-    6   -7.8237
-    7   -7.8237
-    8   -1.5047
-    9   -0.9509
-   10   -0.9200
-   11   -0.6540
-   12   -0.6309
-   13   -0.5900
-   14   -0.5053
-   15   -0.5031
-   16   -0.3627
-   17   -0.3625
-   18   -0.3572
-   19    0.2927
-   20    0.3143
-   21    0.3589
-   22    0.3894
-   23    0.7445
-   24    0.8650
-   25    0.8753
-   26    0.8997
-   27    0.9585
-   28    0.9688
+    1 -104.0603
+    2  -25.8079
+    3  -11.2297
+    4  -10.4520
+    5   -7.9155
+    6   -7.9129
+    7   -7.9127
+    8   -1.2348
+    9   -1.0692
+   10   -0.9307
+   11   -0.6814
+   12   -0.5627
+   13   -0.4484
+   14   -0.4269
+   15   -0.4177
+   16   -0.3453
+   17   -0.3447
+   18   -0.3283
+   19    0.1271
+   20    0.2582
+   21    0.3807
+   22    0.4315
+   23    0.7304
+   24    0.8093
+   25    0.8394
+   26    0.8787
+   27    0.9245
+   28    1.0478
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    9  Occ=2.000000D+00  E=-9.508970D-01
-              MO Center=  2.1D-01, -8.3D-01,  1.5D-01, r^2= 2.6D+00
+ Vector    8  Occ=2.000000D+00  E=-1.234803D+00
+              MO Center=  2.5D-01,  2.5D+00,  1.5D+00, r^2= 3.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.463994  6 Cl s                 34      0.465895  6 Cl s          
-    26     -0.387939  6 Cl s                  6      0.301541  1 C  s          
+    15      0.828272  2 F  s                 10     -0.253149  2 F  s          
+    11      0.229340  2 F  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.199911D-01
-              MO Center=  3.5D-02,  3.8D-01,  1.2D-01, r^2= 3.0D+00
+ Vector    9  Occ=2.000000D+00  E=-1.069239D+00
+              MO Center=  1.6D-01, -4.3D-01,  2.6D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.496470  1 C  s                 34     -0.322028  6 Cl s          
-    30     -0.301506  6 Cl s                 26      0.256336  6 Cl s          
-    15     -0.221505  2 F  s                  2      0.180436  1 C  s          
-     1     -0.170703  1 C  s          
+    30      0.473166  6 Cl s                 34      0.395337  6 Cl s          
+    26     -0.379876  6 Cl s                  6      0.359277  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.540298D-01
-              MO Center= -8.3D-02,  1.8D+00,  2.3D-01, r^2= 1.5D+00
+ Vector   10  Occ=2.000000D+00  E=-9.306832D-01
+              MO Center= -5.8D-02,  1.5D-01, -1.3D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.253919  1 C  pz                18      0.248961  2 F  pz         
-    14      0.231899  2 F  pz                17     -0.222608  2 F  py         
-     9      0.212560  1 C  pz                13     -0.198522  2 F  py         
-    16      0.178195  2 F  px                12      0.164628  2 F  px         
-    19      0.156470  3 H  s          
+     6      0.542595  1 C  s                 34     -0.366864  6 Cl s          
+    30     -0.330433  6 Cl s                 26      0.274713  6 Cl s          
+     2      0.182417  1 C  s                  1     -0.176465  1 C  s          
 
- Vector   12  Occ=2.000000D+00  E=-6.308914D-01
-              MO Center= -1.3D-01,  1.9D+00,  1.9D-01, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-6.813830D-01
+              MO Center= -2.5D-01,  4.7D-01, -6.7D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.358199  2 F  px                12      0.329308  2 F  px         
-     7      0.234734  1 C  px                 3      0.225151  1 C  px         
-    18     -0.206068  2 F  pz                14     -0.189531  2 F  pz         
+     3      0.307702  1 C  px                 7      0.274214  1 C  px         
+     5     -0.255270  1 C  pz                21      0.235872  4 H  s          
+     9     -0.230158  1 C  pz                23     -0.202637  5 H  s          
 
- Vector   13  Occ=2.000000D+00  E=-5.900423D-01
-              MO Center= -6.3D-02,  2.2D+00,  3.7D-01, r^2= 1.3D+00
+ Vector   12  Occ=2.000000D+00  E=-5.627474D-01
+              MO Center= -2.1D-01,  5.5D-01, -2.8D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.381618  2 F  py                13      0.318358  2 F  py         
-    18      0.311849  2 F  pz                14      0.269017  2 F  pz         
-     4     -0.242083  1 C  py                 8     -0.163676  1 C  py         
+     4      0.316135  1 C  py                 8      0.272850  1 C  py         
+    19      0.237287  3 H  s                 20      0.173756  3 H  s          
+     5      0.171810  1 C  pz         
 
- Vector   14  Occ=2.000000D+00  E=-5.053454D-01
-              MO Center= -1.7D-01,  1.7D+00,  6.9D-02, r^2= 1.7D+00
+ Vector   13  Occ=2.000000D+00  E=-4.483914D-01
+              MO Center=  2.2D-01, -6.4D-01,  3.6D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.379942  2 F  px                12      0.320334  2 F  px         
-     3     -0.254043  1 C  px                18     -0.219034  2 F  pz         
-    24      0.216890  5 H  s                 22     -0.215217  4 H  s          
-    23      0.193577  5 H  s                 21     -0.191615  4 H  s          
-    14     -0.184679  2 F  pz         
+    32      0.462214  6 Cl py                36      0.409054  6 Cl py         
+    28     -0.218335  6 Cl py                33     -0.212197  6 Cl pz         
+    37     -0.179105  6 Cl pz                 9      0.165609  1 C  pz         
 
- Vector   15  Occ=2.000000D+00  E=-5.031204D-01
-              MO Center=  7.5D-03,  1.8D+00,  3.9D-01, r^2= 1.6D+00
+ Vector   14  Occ=2.000000D+00  E=-4.269471D-01
+              MO Center=  4.0D-01, -9.2D-01,  6.1D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.333024  2 F  pz                14      0.283243  2 F  pz         
-    17     -0.245988  2 F  py                 5     -0.238080  1 C  pz         
-    16      0.229921  2 F  px                19     -0.222070  3 H  s          
-    13     -0.203077  2 F  py                12      0.194678  2 F  px         
-    20     -0.179980  3 H  s                  3     -0.150232  1 C  px         
+    33     -0.398081  6 Cl pz                31      0.384814  6 Cl px         
+    37     -0.373123  6 Cl pz                35      0.363178  6 Cl px         
+    32     -0.188052  6 Cl py                29      0.185567  6 Cl pz         
+    27     -0.179453  6 Cl px                36     -0.178258  6 Cl py         
 
- Vector   16  Occ=2.000000D+00  E=-3.627145D-01
-              MO Center=  3.3D-01, -1.7D+00,  1.9D-01, r^2= 1.3D+00
+ Vector   15  Occ=2.000000D+00  E=-4.177192D-01
+              MO Center=  3.1D-01, -7.0D-01,  5.3D-01, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.547696  6 Cl pz                33      0.518111  6 Cl pz         
-    29     -0.248043  6 Cl pz                35      0.183231  6 Cl px         
-    31      0.173437  6 Cl px         
+    31      0.419908  6 Cl px                35      0.396121  6 Cl px         
+    33      0.299542  6 Cl pz                37      0.278259  6 Cl pz         
+    32      0.207892  6 Cl py                36      0.197706  6 Cl py         
+    27     -0.195656  6 Cl px         
 
- Vector   17  Occ=2.000000D+00  E=-3.624994D-01
-              MO Center=  3.3D-01, -1.7D+00,  1.9D-01, r^2= 1.3D+00
+ Vector   16  Occ=2.000000D+00  E=-3.452769D-01
+              MO Center=  2.5D-01,  2.5D+00,  1.5D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.552240  6 Cl px                31      0.522470  6 Cl px         
-    27     -0.250103  6 Cl px                37     -0.179485  6 Cl pz         
-    33     -0.169718  6 Cl pz         
+    16      0.616037  2 F  px                12      0.487838  2 F  px         
+    18     -0.174413  2 F  pz         
 
- Vector   18  Occ=2.000000D+00  E=-3.571833D-01
-              MO Center=  3.2D-01, -1.6D+00,  1.9D-01, r^2= 1.6D+00
+ Vector   17  Occ=2.000000D+00  E=-3.447415D-01
+              MO Center=  2.5D-01,  2.5D+00,  1.5D+00, r^2= 4.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.572631  6 Cl py                32      0.547552  6 Cl py         
-    28     -0.261264  6 Cl py         
+    17      0.533520  2 F  py                13      0.422125  2 F  py         
+    18     -0.322713  2 F  pz                14     -0.256226  2 F  pz         
+    16     -0.160158  2 F  px         
 
- Vector   19  Occ=0.000000D+00  E= 2.927461D-01
-              MO Center=  9.5D-03,  1.3D+00,  2.7D-01, r^2= 2.2D+00
+ Vector   18  Occ=2.000000D+00  E=-3.282652D-01
+              MO Center=  2.1D-01,  2.3D+00,  1.3D+00, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.146010  3 H  s                  6     -0.976692  1 C  s          
-     8      0.959502  1 C  py                15     -0.424398  2 F  s          
-    24      0.400905  5 H  s                 22      0.369251  4 H  s          
-    17      0.327069  2 F  py                 4      0.317220  1 C  py         
-     7     -0.270386  1 C  px                 9     -0.256008  1 C  pz         
+    18      0.487851  2 F  pz                14      0.394777  2 F  pz         
+    17      0.327192  2 F  py                20     -0.325184  3 H  s          
+     6      0.287982  1 C  s                 13      0.266096  2 F  py         
+     8      0.209514  1 C  py         
 
- Vector   20  Occ=0.000000D+00  E= 3.142581D-01
-              MO Center= -3.3D-01,  9.0D-01, -4.2D-01, r^2= 2.8D+00
+ Vector   19  Occ=0.000000D+00  E= 1.271339D-01
+              MO Center= -1.4D-01,  1.8D-01, -3.0D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.913811  1 C  s                 22     -1.233327  4 H  s          
-    24     -1.216672  5 H  s                  9     -0.506982  1 C  pz         
-     7     -0.282718  1 C  px                17      0.222552  2 F  py         
-    15     -0.202848  2 F  s                 30      0.174312  6 Cl s          
-    20     -0.171581  3 H  s                  1     -0.164745  1 C  s          
+     9     -0.567779  1 C  pz                 8      0.518884  1 C  py         
+    36      0.464336  6 Cl py                 7     -0.410406  1 C  px         
+    37     -0.373172  6 Cl pz                 6     -0.350125  1 C  s          
+    34      0.329357  6 Cl s                  4      0.240469  1 C  py         
+     5     -0.234092  1 C  pz                32      0.221741  6 Cl py         
 
- Vector   21  Occ=0.000000D+00  E= 3.589143D-01
-              MO Center= -3.4D-01,  8.7D-01, -4.0D-01, r^2= 2.6D+00
+ Vector   20  Occ=0.000000D+00  E= 2.582417D-01
+              MO Center= -4.3D-01,  3.9D-01, -6.7D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.446498  5 H  s                 22      1.422661  4 H  s          
-     7     -1.163769  1 C  px                 9      0.644537  1 C  pz         
-     3     -0.282184  1 C  px                 5      0.157822  1 C  pz         
-     8     -0.156746  1 C  py         
+     6      1.760558  1 C  s                 24     -1.208816  5 H  s          
+    22     -1.121372  4 H  s                  8     -0.332451  1 C  py         
+     9     -0.181680  1 C  pz                 7     -0.175656  1 C  px         
 
- Vector   22  Occ=0.000000D+00  E= 3.893711D-01
-              MO Center=  3.0D-01,  9.9D-01,  6.7D-01, r^2= 2.3D+00
+ Vector   21  Occ=0.000000D+00  E= 3.806707D-01
+              MO Center= -3.7D-01,  3.6D-01, -8.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.842181  3 H  s                  9     -1.192107  1 C  pz         
-     6     -0.767985  1 C  s                  7     -0.611642  1 C  px         
-    22     -0.586014  4 H  s                 24     -0.517060  5 H  s          
-    15      0.384221  2 F  s                  8     -0.380454  1 C  py         
-    17     -0.325686  2 F  py                 5     -0.244906  1 C  pz         
+    22      2.021855  4 H  s                 24     -1.914200  5 H  s          
+     7     -1.487342  1 C  px                 9      1.174517  1 C  pz         
+     3     -0.247694  1 C  px                 5      0.181768  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.444609D-01
-              MO Center=  3.1D-01, -1.6D+00,  1.6D-01, r^2= 2.6D+00
+ Vector   22  Occ=0.000000D+00  E= 4.314721D-01
+              MO Center= -1.0D-01,  1.3D+00, -1.1D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.737124  6 Cl s                 34     -1.597044  6 Cl s          
-    26     -0.415835  6 Cl s                  6     -0.353535  1 C  s          
-     4     -0.255276  1 C  py                32     -0.231062  6 Cl py         
-    36      0.215557  6 Cl py                20      0.202283  3 H  s          
-     8      0.172282  1 C  py         
+    20      2.080672  3 H  s                  6     -1.472713  1 C  s          
+     8     -0.971221  1 C  py                 9     -0.654020  1 C  pz         
+     7     -0.268607  1 C  px                15     -0.230880  2 F  s          
+    30     -0.230265  6 Cl s                 18      0.227660  2 F  pz         
+     4     -0.217454  1 C  py                34      0.181157  6 Cl s          
 
- Vector   24  Occ=0.000000D+00  E= 8.649936D-01
-              MO Center=  2.7D-01, -1.3D+00,  1.9D-01, r^2= 2.9D+00
+ Vector   23  Occ=0.000000D+00  E= 7.303886D-01
+              MO Center=  5.6D-01, -1.2D+00,  8.0D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.932930  6 Cl px                35     -0.857127  6 Cl px         
-    33     -0.664268  6 Cl pz                37      0.610327  6 Cl pz         
-     7     -0.425027  1 C  px                 9      0.316016  1 C  pz         
-    27     -0.271551  6 Cl px                21      0.246663  4 H  s          
-    23     -0.213399  5 H  s                 29      0.193352  6 Cl pz         
+    30      1.658587  6 Cl s                 34     -1.600449  6 Cl s          
+    32     -0.397850  6 Cl py                26     -0.381005  6 Cl s          
+    36      0.309150  6 Cl py                20      0.286251  3 H  s          
+    33      0.249857  6 Cl pz                 6     -0.214238  1 C  s          
+    31      0.211250  6 Cl px                37     -0.191055  6 Cl pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.752635D-01
-              MO Center=  2.8D-01, -1.4D+00,  1.5D-01, r^2= 2.7D+00
+ Vector   24  Occ=0.000000D+00  E= 8.093454D-01
+              MO Center=  2.5D-01, -6.0D-01,  3.9D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.950923  6 Cl pz                37     -0.883538  6 Cl pz         
-    31      0.691245  6 Cl px                35     -0.640811  6 Cl px         
-     9     -0.484840  1 C  pz                 7     -0.321513  1 C  px         
-    29     -0.276009  6 Cl pz                20      0.255323  3 H  s          
-    27     -0.200719  6 Cl px                19      0.191709  3 H  s          
+    33      0.765296  6 Cl pz                37     -0.698815  6 Cl pz         
+    32      0.643163  6 Cl py                36     -0.573684  6 Cl py         
+    31      0.421145  6 Cl px                35     -0.375215  6 Cl px         
+    19      0.249267  3 H  s                  5      0.229914  1 C  pz         
+     9     -0.227282  1 C  pz                29     -0.221946  6 Cl pz         
 
- Vector   26  Occ=0.000000D+00  E= 8.997140D-01
-              MO Center=  2.2D-01, -9.5D-01,  1.5D-01, r^2= 3.2D+00
+ Vector   25  Occ=0.000000D+00  E= 8.393823D-01
+              MO Center=  4.2D-01, -9.5D-01,  6.3D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.062853  6 Cl py                36     -0.956770  6 Cl py         
-     4     -0.472446  1 C  py                 8      0.359211  1 C  py         
-    28     -0.309941  6 Cl py                 6     -0.283915  1 C  s          
-    20      0.230848  3 H  s                 19      0.171439  3 H  s          
-    33      0.171904  6 Cl pz                37     -0.168106  6 Cl pz         
+    31      1.008755  6 Cl px                35     -0.980355  6 Cl px         
+    37      0.704713  6 Cl pz                33     -0.686134  6 Cl pz         
+    24     -0.325584  5 H  s                 27     -0.287880  6 Cl px         
+    22      0.205008  4 H  s                 36     -0.200326  6 Cl py         
+    29      0.195773  6 Cl pz                32      0.172245  6 Cl py         
 
- Vector   27  Occ=0.000000D+00  E= 9.585474D-01
-              MO Center= -1.4D-01,  9.6D-01, -8.2D-02, r^2= 2.7D+00
+ Vector   26  Occ=0.000000D+00  E= 8.787257D-01
+              MO Center=  1.3D-01, -3.4D-01,  2.3D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.265167  1 C  pz                 7      0.798335  1 C  px         
-     5     -0.642024  1 C  pz                19     -0.493390  3 H  s          
-     3     -0.425041  1 C  px                37     -0.336027  6 Cl pz         
-    33      0.329382  6 Cl pz                23      0.292936  5 H  s          
-    21      0.254501  4 H  s                 20     -0.208396  3 H  s          
+    36      1.180883  6 Cl py                34      1.036929  6 Cl s          
+    32     -0.881242  6 Cl py                30     -0.723818  6 Cl s          
+     9     -0.710538  1 C  pz                35     -0.533831  6 Cl px         
+     8      0.525180  1 C  py                37     -0.468236  6 Cl pz         
+     5      0.426350  1 C  pz                31      0.389945  6 Cl px         
 
- Vector   28  Occ=0.000000D+00  E= 9.687797D-01
-              MO Center= -1.6D-02,  8.4D-01,  1.5D-01, r^2= 3.0D+00
+ Vector   27  Occ=0.000000D+00  E= 9.245070D-01
+              MO Center= -2.0D-01, -3.5D-02, -3.9D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.071743  1 C  px                 9     -0.701931  1 C  pz         
-     3     -0.616289  1 C  px                21     -0.469069  4 H  s          
-    23      0.443685  5 H  s                 35     -0.404693  6 Cl px         
-     5      0.397559  1 C  pz                31      0.393482  6 Cl px         
-    37      0.262459  6 Cl pz                33     -0.255907  6 Cl pz         
+     8      1.065724  1 C  py                37     -0.748970  6 Cl pz         
+    34      0.699170  6 Cl s                  4     -0.546112  1 C  py         
+    33      0.515210  6 Cl pz                35     -0.517595  6 Cl px         
+    30     -0.495047  6 Cl s                 19     -0.453562  3 H  s          
+     7      0.423317  1 C  px                22     -0.361149  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.047770D+00
+              MO Center= -3.2D-01,  5.0D-01, -5.5D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.764000  1 C  py                 4     -0.684269  1 C  py         
+     7     -0.589919  1 C  px                 6      0.536119  1 C  s          
+     3      0.528707  1 C  px                 5      0.448392  1 C  pz         
+    32      0.412335  6 Cl py                36     -0.376526  6 Cl py         
+    30      0.322606  6 Cl s                 33     -0.300142  6 Cl pz         
 
 
  center of mass
  --------------
- x =   0.23254068 y =   0.22182267 z =   0.43074030
+ x =   0.39599760 y =   0.62827431 z =   1.14022544
 
  moments of inertia (a.u.)
  ------------------
-         894.744915807232          91.156351244379           1.592733419223
-          91.156351244379          28.161156234543         -38.212778704476
-           1.592733419223         -38.212778704476         899.195680538282
+         667.605248799365          31.095599848156         -33.258463484468
+          31.095599848156         154.515599932951        -106.144923227567
+         -33.258463484468        -106.144923227567         561.738610254932
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.23   1.99  0.38  1.51  1.04  1.30
-    2 F    9     9.46   1.98  0.44  2.45  1.55  3.04
-    3 H    1     0.76   0.50  0.26
-    4 H    1     0.79   0.48  0.31
-    5 H    1     0.79   0.48  0.31
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.13
+    1 C    6     6.73   1.99  0.39  1.51  1.19  1.65
+    2 F    9     9.85   1.98  0.42  2.47  1.58  3.40
+    3 H    1     0.69   0.46  0.23
+    4 H    1     0.64   0.46  0.18
+    5 H    1     0.63   0.45  0.18
+    6 Cl  17    17.45   2.00  1.96  5.91  1.09  2.96  0.92  2.62
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -158513,19 +106231,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.627361      0.000000      7.529625
-     1   0 1 0      1.904244      0.000000      9.149372
-     1   0 0 1     -0.683886      0.000000     14.225932
+     1   1 0 0     -1.061018      0.000000     12.230247
+     1   0 1 0     -2.623355      0.000000     22.298248
+     1   0 0 1     -3.475275      0.000000     35.965314
 
-     2   2 0 0    -20.501839      0.000000     12.624316
-     2   1 1 0      2.236890      0.000000    -42.595354
-     2   1 0 1     -0.084027      0.000000      2.693388
-     2   0 2 0    -39.320262      0.000000    430.051542
-     2   0 1 1     -0.542590      0.000000     20.656712
-     2   0 0 2    -20.426257      0.000000     14.745349
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -19.451490      0.000000     20.114454
+     2   1 1 0     -1.565242      0.000000     -8.056113
+     2   1 0 1     -2.611107      0.000000     30.267283
+     2   0 2 0    -40.971592      0.000000    273.609795
+     2   0 1 1    -11.132893      0.000000     70.940336
+     2   0 0 2    -26.622858      0.000000    108.644644
 
                               NWChem Gradients Module
                               -----------------------
@@ -158542,42 +106257,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.206329   2.243133   0.073530   -0.002797  -0.026146  -0.013977
-   2 F      -0.139425   4.957551   0.871893    0.018606   0.015489   0.036131
-   3 H       0.821776   1.703786   1.684571   -0.006389   0.034588  -0.002413
-   4 H       0.751744   1.807063  -1.709069    0.001088  -0.018131  -0.012952
-   5 H      -2.099568   1.403746  -0.029188   -0.009412  -0.019192  -0.007880
-   6 Cl      0.620498  -3.167175   0.352435   -0.001096   0.013391   0.001090
+   1 C      -0.585297   1.020139  -1.145201   -0.025509  -0.008747  -0.070117
+   2 F       0.479778   4.749960   2.767445    0.001553   0.000751   0.007300
+   3 H      -0.160714   2.647714  -0.092165   -0.026047  -0.027014  -0.031004
+   4 H       0.805642   0.928490  -2.550546    0.018996   0.019994   0.043425
+   5 H      -2.293465   0.693256  -0.168580    0.045186   0.016149   0.051981
+   6 Cl      0.768975  -1.814217   1.220047   -0.014179  -0.001133  -0.001586
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     3
- neb: final energy  -595.74075642396247     
+ neb: final energy  -595.59239020098619     
  neb: running bead                     4
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.57954088    1.00770883   -1.08813503     2.000
+     2    1.07708760    6.09649725    3.33972185     1.720
+     3   -0.25318922    2.75023500    0.10267225     1.300
+     4    0.75657223    0.95625475   -2.66342985     1.300
+     5   -2.63414780    0.66656467   -0.79886433     1.300
+     6    0.97888807   -2.62994058    1.48146101     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     23,     0 )       0
+    2 (     31,     0 )       0
+    3 (     15,     0 )       0
+    4 (     13,     0 )       0
+    5 (     16,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      126
+ molecular surface =    117.069 angstrom**2
+ molecular volume  =     71.430 angstrom**3
+ G(cav/disp)       =      1.445 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -158586,31 +106327,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.18595663    2.00175715    0.05153661     2.000
-     2    0.13084133    5.04101030    1.35027543     1.720
-     3    0.82305795    1.83864941    1.72041619     1.300
-     4    0.77343065    1.76859218   -1.75048360     1.300
-     5   -2.13641937    1.36427501   -0.03551233     1.300
-     6    0.59968795   -3.01645171    0.33844270     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   166 )     166
-    2 (     24,   384 )     384
-    3 (      8,   106 )     106
-    4 (     11,   153 )     153
-    5 (     14,   143 )     143
-    6 (     28,   489 )     489
- number of -cosmo- surface points =      104
- molecular surface =     89.033 angstrom**2
- molecular volume  =     54.834 angstrom**3
- G(cav/disp)       =      1.305 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -158646,7 +106362,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at     347.1s
+ Forming initial guess at     346.2s
 
 
  Loading old vectors from job with title :
@@ -158654,7 +106370,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     347.1s
+ Starting SCF solution at     346.2s
 
 
 
@@ -158668,287 +106384,276 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.943D+04 #integrals = 1.754D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6883330703  1.02D-02  4.82D-03    340.7
-                 2     -595.6883450854  1.81D-04  6.81D-05    340.7
-                 3     -595.6883455325  2.19D-05  8.71D-06    340.8
-                 4     -595.6883454530  2.98D-06  1.14D-06    340.9
-                 5     -595.6883455562  6.46D-07  3.07D-07    341.0
+                 1     -595.5827012257  6.79D-02  2.56D-02    346.3
+                 2     -595.5830861099  4.80D-03  1.73D-03    346.3
+                 3     -595.5830908309  4.50D-04  2.39D-04    346.5
+                 4     -595.5830908808  7.95D-05  5.46D-05    346.8
+                 5     -595.5830908834  1.72D-05  1.41D-05    347.0
+                 6     -595.5830908824  4.27D-06  3.69D-06    347.1
+                 7     -595.5830908872  1.11D-06  9.72D-07    347.3
+                 8     -595.5830908855  3.00D-07  2.59D-07    347.4
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6883455562
- (electrostatic) solvation energy =       595.6883455562 (******** kcal/mol)
+                 sol phase energy =      -595.5830908855
+ (electrostatic) solvation energy =       595.5830908855 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.688345556165
-      One-electron energy =  -1003.125320654685
-      Two-electron energy =    319.355283120559
- Nuclear repulsion energy =     81.491025118414
-             COSMO energy =      6.590666859547
+         Total SCF energy =   -595.583090885511
+      One-electron energy =   -978.657273534298
+      Two-electron energy =    307.401066904098
+ Nuclear repulsion energy =     69.349560549442
+             COSMO energy =      6.323555195247
 
-        Time for solution =      0.4s
+        Time for solution =      1.2s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9774
-    2  -26.0244
-    3  -11.2409
-    4  -10.3665
-    5   -7.8294
-    6   -7.8291
-    7   -7.8291
-    8   -1.4172
-    9   -0.9627
-   10   -0.9206
-   11   -0.6398
-   12   -0.6012
-   13   -0.5067
-   14   -0.4984
-   15   -0.4734
-   16   -0.3673
-   17   -0.3669
-   18   -0.3562
-   19    0.2030
-   20    0.3010
-   21    0.3518
-   22    0.3721
-   23    0.7424
-   24    0.8559
-   25    0.8631
-   26    0.9206
-   27    0.9572
-   28    0.9607
+    1 -104.0517
+    2  -25.7715
+    3  -11.3136
+    4  -10.4395
+    5   -7.9027
+    6   -7.9011
+    7   -7.9011
+    8   -1.2086
+    9   -1.0170
+   10   -0.9563
+   11   -0.6676
+   12   -0.5916
+   13   -0.4228
+   14   -0.4164
+   15   -0.4157
+   16   -0.3189
+   17   -0.3189
+   18   -0.3127
+   19    0.0390
+   20    0.2536
+   21    0.3117
+   22    0.3377
+   23    0.7149
+   24    0.7933
+   25    0.8128
+   26    0.8765
+   27    0.9353
+   28    0.9976
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.417229D+00
-              MO Center=  6.5D-02,  2.6D+00,  6.9D-01, r^2= 4.1D-01
+ Vector    8  Occ=2.000000D+00  E=-1.208610D+00
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 3.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.797027  2 F  s                 10     -0.249706  2 F  s          
-    11      0.237380  2 F  s          
+    15      0.840027  2 F  s                 10     -0.254252  2 F  s          
+    11      0.226377  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-9.627342D-01
-              MO Center=  1.7D-01, -6.4D-01,  1.3D-01, r^2= 2.5D+00
+ Vector    9  Occ=2.000000D+00  E=-1.017020D+00
+              MO Center=  3.0D-01, -8.7D-01,  4.3D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.442656  6 Cl s                 34      0.434752  6 Cl s          
-    26     -0.367956  6 Cl s                  6      0.342827  1 C  s          
+    30      0.499365  6 Cl s                 34      0.452599  6 Cl s          
+    26     -0.403497  6 Cl s                  6      0.308212  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.206234D-01
-              MO Center=  6.4D-02,  9.8D-02,  1.0D-01, r^2= 2.9D+00
+ Vector   10  Occ=2.000000D+00  E=-9.562621D-01
+              MO Center= -1.2D-01,  1.5D-01, -2.4D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.487450  1 C  s                 34     -0.362696  6 Cl s          
-    30     -0.333444  6 Cl s                 26      0.284734  6 Cl s          
-     2      0.181828  1 C  s                  1     -0.168158  1 C  s          
-    15     -0.156410  2 F  s          
+     6      0.549305  1 C  s                 34     -0.298816  6 Cl s          
+    30     -0.285919  6 Cl s                 26      0.239345  6 Cl s          
+     2      0.203293  1 C  s                  1     -0.184708  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.397784D-01
-              MO Center= -1.2D-02,  1.3D+00,  2.4D-01, r^2= 1.5D+00
+ Vector   11  Occ=2.000000D+00  E=-6.675807D-01
+              MO Center= -3.2D-01,  5.0D-01, -7.4D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.315106  1 C  pz                 9      0.233009  1 C  pz         
-    19      0.222207  3 H  s                 17     -0.207492  2 F  py         
-    13     -0.183990  2 F  py                 3      0.182091  1 C  px         
-    20      0.150157  3 H  s          
+     3      0.346048  1 C  px                 7      0.280730  1 C  px         
+    21      0.239743  4 H  s                  5     -0.231786  1 C  pz         
+    23     -0.202901  5 H  s                  9     -0.186520  1 C  pz         
 
- Vector   12  Occ=2.000000D+00  E=-6.012242D-01
-              MO Center= -1.7D-01,  1.2D+00, -5.3D-02, r^2= 1.5D+00
+ Vector   12  Occ=2.000000D+00  E=-5.915534D-01
+              MO Center= -3.4D-01,  7.3D-01, -4.2D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.314264  1 C  px                 7      0.265567  1 C  px         
-    21      0.205282  4 H  s                 23     -0.204433  5 H  s          
-     5     -0.185783  1 C  pz                16      0.177852  2 F  px         
-    12      0.162601  2 F  px                 9     -0.157308  1 C  pz         
+     4      0.293503  1 C  py                19      0.253503  3 H  s          
+     5      0.241562  1 C  pz                 8      0.240921  1 C  py         
+    20      0.197443  3 H  s                  9      0.193724  1 C  pz         
+     3      0.165712  1 C  px                23     -0.152849  5 H  s          
 
- Vector   13  Occ=2.000000D+00  E=-5.067476D-01
-              MO Center=  5.3D-02,  2.4D+00,  6.2D-01, r^2= 1.2D+00
+ Vector   13  Occ=2.000000D+00  E=-4.228335D-01
+              MO Center=  3.9D-01, -1.1D+00,  5.7D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.489714  2 F  pz                14      0.416945  2 F  pz         
-    16      0.264795  2 F  px                12      0.225848  2 F  px         
-     8     -0.161732  1 C  py         
+    32      0.438794  6 Cl py                36      0.425119  6 Cl py         
+    33     -0.221862  6 Cl pz                37     -0.214783  6 Cl pz         
+    28     -0.208756  6 Cl py         
 
- Vector   14  Occ=2.000000D+00  E=-4.983856D-01
-              MO Center=  1.8D-02,  2.4D+00,  5.6D-01, r^2= 1.1D+00
+ Vector   14  Occ=2.000000D+00  E=-4.164198D-01
+              MO Center=  5.1D-01, -1.4D+00,  7.8D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.501239  2 F  px                12      0.426640  2 F  px         
-    18     -0.284151  2 F  pz                14     -0.241751  2 F  pz         
+    31      0.477098  6 Cl px                35      0.455287  6 Cl px         
+    33     -0.331432  6 Cl pz                37     -0.316001  6 Cl pz         
+    27     -0.223485  6 Cl px                29      0.155249  6 Cl pz         
 
- Vector   15  Occ=2.000000D+00  E=-4.734283D-01
-              MO Center=  8.3D-02,  1.9D+00,  5.5D-01, r^2= 2.2D+00
+ Vector   15  Occ=2.000000D+00  E=-4.156744D-01
+              MO Center=  5.1D-01, -1.4D+00,  7.7D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.478470  2 F  py                13      0.397742  2 F  py         
-     8     -0.173055  1 C  py                 5      0.155109  1 C  pz         
-     4     -0.151317  1 C  py                19      0.150815  3 H  s          
+    33      0.394282  6 Cl pz                37      0.376528  6 Cl pz         
+    32      0.307301  6 Cl py                31      0.293239  6 Cl px         
+    36      0.291767  6 Cl py                35      0.280110  6 Cl px         
+    29     -0.184883  6 Cl pz         
 
- Vector   16  Occ=2.000000D+00  E=-3.672582D-01
-              MO Center=  3.2D-01, -1.6D+00,  1.8D-01, r^2= 1.3D+00
+ Vector   16  Occ=2.000000D+00  E=-3.189382D-01
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 4.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.533054  6 Cl pz                33      0.507110  6 Cl pz         
-    29     -0.242468  6 Cl pz                35      0.224326  6 Cl px         
-    31      0.213286  6 Cl px         
+    16      0.619402  2 F  px                12      0.483992  2 F  px         
+    18     -0.150776  2 F  pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.668560D-01
-              MO Center=  3.1D-01, -1.6D+00,  1.8D-01, r^2= 1.3D+00
+ Vector   17  Occ=2.000000D+00  E=-3.188733D-01
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.534728  6 Cl px                31      0.509114  6 Cl px         
-    27     -0.243354  6 Cl px                37     -0.220154  6 Cl pz         
-    33     -0.209574  6 Cl pz         
+    17      0.458502  2 F  py                18     -0.458881  2 F  pz         
+    13      0.358304  2 F  py                14     -0.358543  2 F  pz         
 
- Vector   18  Occ=2.000000D+00  E=-3.561820D-01
-              MO Center=  3.0D-01, -1.2D+00,  2.3D-01, r^2= 2.6D+00
+ Vector   18  Occ=2.000000D+00  E=-3.126801D-01
+              MO Center=  5.5D-01,  3.2D+00,  1.7D+00, r^2= 6.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.563746  6 Cl py                32      0.530000  6 Cl py         
-    28     -0.253281  6 Cl py                17     -0.179667  2 F  py         
+    17      0.435740  2 F  py                18      0.426487  2 F  pz         
+    13      0.338482  2 F  py                14      0.331118  2 F  pz         
+    20     -0.239924  3 H  s                 16      0.189976  2 F  px         
+     6      0.176856  1 C  s          
 
- Vector   19  Occ=0.000000D+00  E= 2.030123D-01
-              MO Center= -8.1D-02,  1.3D+00,  1.3D-01, r^2= 1.8D+00
+ Vector   19  Occ=0.000000D+00  E= 3.901570D-02
+              MO Center= -1.2D-01,  1.2D-01, -2.7D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.718056  1 C  py                 4      0.413144  1 C  py         
-    17      0.362624  2 F  py                15     -0.313043  2 F  s          
-    20      0.262073  3 H  s                 13      0.228369  2 F  py         
-    18      0.203112  2 F  pz                 7     -0.158733  1 C  px         
-    36      0.153335  6 Cl py         
+     8      0.499602  1 C  py                 9     -0.415943  1 C  pz         
+     6     -0.327074  1 C  s                 36      0.308614  6 Cl py         
+     4      0.286082  1 C  py                 7     -0.267210  1 C  px         
+     5     -0.236655  1 C  pz                32      0.212648  6 Cl py         
+    37     -0.210807  6 Cl pz                 3     -0.151663  1 C  px         
 
- Vector   20  Occ=0.000000D+00  E= 3.010270D-01
-              MO Center= -2.3D-01,  8.2D-01, -2.6D-01, r^2= 3.1D+00
+ Vector   20  Occ=0.000000D+00  E= 2.536292D-01
+              MO Center= -5.7D-01,  4.6D-01, -8.3D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.163327  1 C  s                 22     -1.211959  4 H  s          
-    24     -1.216794  5 H  s                 20     -0.760484  3 H  s          
-     8     -0.343029  1 C  py                 9     -0.252083  1 C  pz         
-     1     -0.161939  1 C  s          
+     6      1.765196  1 C  s                 24     -1.233734  5 H  s          
+    22     -1.118568  4 H  s                  9     -0.387302  1 C  pz         
+     7     -0.286530  1 C  px                20     -0.245769  3 H  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.518307D-01
-              MO Center= -3.4D-01,  8.4D-01, -4.4D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.117289D-01
+              MO Center= -1.7D-01,  1.3D+00, -1.8D-02, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.472495  4 H  s                 24     -1.467231  5 H  s          
-     7     -1.174684  1 C  px                 9      0.696420  1 C  pz         
-     3     -0.270086  1 C  px                 5      0.160215  1 C  pz         
-     8     -0.158352  1 C  py         
+    20      1.765434  3 H  s                  6     -0.902183  1 C  s          
+     8     -0.881248  1 C  py                 9     -0.531598  1 C  pz         
+     7     -0.414703  1 C  px                24     -0.371349  5 H  s          
+     4     -0.235622  1 C  py         
 
- Vector   22  Occ=0.000000D+00  E= 3.721393D-01
-              MO Center=  3.3D-01,  9.4D-01,  7.3D-01, r^2= 2.4D+00
+ Vector   22  Occ=0.000000D+00  E= 3.377293D-01
+              MO Center= -3.9D-01,  4.4D-01, -1.0D+00, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.096171  3 H  s                  9     -1.334949  1 C  pz         
-     7     -0.768084  1 C  px                24     -0.707311  5 H  s          
-    22     -0.698171  4 H  s                  6     -0.552568  1 C  s          
-     5     -0.237124  1 C  pz                 8     -0.174040  1 C  py         
+    22      1.699257  4 H  s                 24     -1.483694  5 H  s          
+     7     -1.286329  1 C  px                 9      0.877387  1 C  pz         
+    20     -0.318833  3 H  s                  3     -0.269471  1 C  px         
+     5      0.182351  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.424370D-01
-              MO Center=  3.3D-01, -1.7D+00,  1.7D-01, r^2= 2.3D+00
+ Vector   23  Occ=0.000000D+00  E= 7.148779D-01
+              MO Center=  5.7D-01, -1.6D+00,  8.5D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.745879  6 Cl s                 34     -1.598561  6 Cl s          
-    26     -0.418938  6 Cl s                  6     -0.275492  1 C  s          
-    32     -0.267036  6 Cl py                36      0.257619  6 Cl py         
-     4     -0.206006  1 C  py         
+    30      1.755249  6 Cl s                 34     -1.642357  6 Cl s          
+    26     -0.412043  6 Cl s                 32     -0.254980  6 Cl py         
+    36      0.220545  6 Cl py                 4     -0.167138  1 C  py         
 
- Vector   24  Occ=0.000000D+00  E= 8.558882D-01
-              MO Center=  2.4D-01, -1.0D+00,  1.8D-01, r^2= 3.0D+00
+ Vector   24  Occ=0.000000D+00  E= 7.932903D-01
+              MO Center=  2.2D-01, -7.4D-01,  3.1D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.881571  6 Cl px                35     -0.799963  6 Cl px         
-    33     -0.663032  6 Cl pz                37      0.602048  6 Cl pz         
-     7     -0.492753  1 C  px                 9      0.389199  1 C  pz         
-    21      0.277863  4 H  s                 27     -0.257258  6 Cl px         
-    23     -0.238083  5 H  s                  3      0.219313  1 C  px         
+    33      0.764130  6 Cl pz                37     -0.688069  6 Cl pz         
+    32      0.523895  6 Cl py                36     -0.464291  6 Cl py         
+     9     -0.416239  1 C  pz                31      0.357899  6 Cl px         
+     5      0.338254  1 C  pz                 8     -0.321551  1 C  py         
+    35     -0.322592  6 Cl px                19      0.280954  3 H  s          
 
- Vector   25  Occ=0.000000D+00  E= 8.630640D-01
-              MO Center=  2.2D-01, -1.1D+00,  8.9D-02, r^2= 2.9D+00
+ Vector   25  Occ=0.000000D+00  E= 8.127915D-01
+              MO Center=  4.4D-01, -1.1D+00,  6.2D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.906163  6 Cl pz                37     -0.830270  6 Cl pz         
-    31      0.664304  6 Cl px                 9     -0.623702  1 C  pz         
-    35     -0.608928  6 Cl px                 7     -0.440463  1 C  px         
-    20      0.306790  3 H  s                 29     -0.263839  6 Cl pz         
-    19      0.259501  3 H  s                  5      0.208705  1 C  pz         
+    31      1.004584  6 Cl px                35     -0.920783  6 Cl px         
+    33     -0.549720  6 Cl pz                37      0.509638  6 Cl pz         
+     7     -0.488754  1 C  px                27     -0.291516  6 Cl px         
+     9      0.288778  1 C  pz                21      0.213575  4 H  s          
+     3      0.201541  1 C  px                24     -0.187307  5 H  s          
 
- Vector   26  Occ=0.000000D+00  E= 9.206290D-01
-              MO Center=  2.5D-01, -1.1D+00,  1.6D-01, r^2= 2.6D+00
+ Vector   26  Occ=0.000000D+00  E= 8.764930D-01
+              MO Center=  1.9D-01, -7.3D-01,  2.5D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.136409  6 Cl py                36     -1.061104  6 Cl py         
-    28     -0.328315  6 Cl py                 4     -0.278949  1 C  py         
-     6     -0.218617  1 C  s                 19      0.209380  3 H  s          
-    30      0.195598  6 Cl s                 21      0.190686  4 H  s          
-    23      0.188970  5 H  s                 31     -0.178218  6 Cl px         
+    36     -1.075921  6 Cl py                32      1.011768  6 Cl py         
+     9      0.481209  1 C  pz                34     -0.419909  6 Cl s          
+    21      0.379366  4 H  s                 30      0.354947  6 Cl s          
+    23      0.349708  5 H  s                 28     -0.286246  6 Cl py         
+    35      0.280459  6 Cl px                31     -0.255595  6 Cl px         
 
- Vector   27  Occ=0.000000D+00  E= 9.571712D-01
-              MO Center= -6.1D-02,  6.3D-01, -1.4D-01, r^2= 3.1D+00
+ Vector   27  Occ=0.000000D+00  E= 9.352994D-01
+              MO Center=  2.2D-02, -3.8D-01, -9.1D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.065683  1 C  pz                 7      1.014653  1 C  px         
-     3     -0.543072  1 C  px                 5     -0.520704  1 C  pz         
-    19     -0.403394  3 H  s                 23      0.382353  5 H  s          
-    35     -0.373284  6 Cl px                37     -0.372906  6 Cl pz         
-    31      0.360684  6 Cl px                33      0.356991  6 Cl pz         
+    37     -0.743864  6 Cl pz                 8      0.731363  1 C  py         
+    33      0.687864  6 Cl pz                 9      0.548185  1 C  pz         
+    35     -0.495278  6 Cl px                 5     -0.474157  1 C  pz         
+    31      0.455365  6 Cl px                 7      0.440357  1 C  px         
+    19     -0.414141  3 H  s                  3     -0.353209  1 C  px         
 
- Vector   28  Occ=0.000000D+00  E= 9.607369D-01
-              MO Center= -3.5D-02,  5.7D-01,  1.8D-01, r^2= 3.3D+00
+ Vector   28  Occ=0.000000D+00  E= 9.976478D-01
+              MO Center= -1.7D-01,  4.7D-01, -4.6D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.956198  1 C  pz                 7     -0.859054  1 C  px         
-     5     -0.513388  1 C  pz                21      0.492131  4 H  s          
-     3      0.486080  1 C  px                35      0.430482  6 Cl px         
-    37     -0.415703  6 Cl pz                31     -0.408523  6 Cl px         
-    33      0.396889  6 Cl pz                23     -0.344825  5 H  s          
+     8      0.834292  1 C  py                 9     -0.769312  1 C  pz         
+     4     -0.713233  1 C  py                 7      0.688351  1 C  px         
+     5      0.585526  1 C  pz                21     -0.384358  4 H  s          
+    24      0.335704  5 H  s                 32      0.333840  6 Cl py         
+     6      0.298690  1 C  s                 22     -0.289823  4 H  s          
 
 
  center of mass
  --------------
- x =   0.29975824 y =   0.28004905 z =   0.55138385
+ x =   0.66083669 y =   0.58496958 z =   1.43223351
 
  moments of inertia (a.u.)
  ------------------
-         875.846680511937          61.017542602350           0.925083820726
-          61.017542602350          36.775964693912         -84.221687556937
-           0.925083820726         -84.221687556937         865.075391726340
+        1114.695876454231           0.692167479628         -61.385169017873
+           0.692167479628         206.226389066376        -176.796346597679
+         -61.385169017873        -176.796346597679         982.638730298279
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.32   1.99  0.41  1.45  1.10  1.38
-    2 F    9     9.52   1.98  0.44  2.43  1.56  3.10
-    3 H    1     0.71   0.50  0.22
-    4 H    1     0.75   0.47  0.28
-    5 H    1     0.75   0.47  0.28
-    6 Cl  17    17.95   2.00  1.96  5.91  1.05  2.94  0.99  3.11
+    1 C    6     6.40   1.99  0.41  1.39  1.16  1.46
+    2 F    9     9.95   1.98  0.41  2.48  1.60  3.47
+    3 H    1     0.71   0.44  0.27
+    4 H    1     0.65   0.45  0.20
+    5 H    1     0.65   0.44  0.21
+    6 Cl  17    17.64   2.00  1.96  5.91  1.08  2.92  0.95  2.83
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -158957,19 +106662,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.735661      0.000000      9.716596
-     1   0 1 0      1.216700      0.000000     11.071473
-     1   0 0 1     -1.016165      0.000000     18.149645
+     1   1 0 0     -2.103630      0.000000     20.726876
+     1   0 1 0     -3.322413      0.000000     20.578793
+     1   0 0 1     -4.881669      0.000000     45.353902
 
-     2   2 0 0    -20.164387      0.000000     12.315097
-     2   1 1 0      1.515229      0.000000    -27.082558
-     2   1 0 1     -0.202902      0.000000      5.120859
-     2   0 2 0    -41.291271      0.000000    415.800725
-     2   0 1 1     -2.325200      0.000000     44.543423
-     2   0 0 2    -20.702609      0.000000     24.397655
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -20.170088      0.000000     36.321278
+     2   1 1 0     -5.242814      0.000000     10.100323
+     2   1 0 1     -4.462212      0.000000     60.874660
+     2   0 2 0    -58.454253      0.000000    467.102881
+     2   0 1 1    -18.040977      0.000000    107.634642
+     2   0 0 2    -30.547486      0.000000    152.540844
 
                               NWChem Gradients Module
                               -----------------------
@@ -158986,42 +106688,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.185957   2.001757   0.051537   -0.003177  -0.054098  -0.018549
-   2 F       0.130841   5.041010   1.350275    0.023685   0.028914   0.048157
-   3 H       0.823058   1.838649   1.720416   -0.011312   0.043363  -0.009134
-   4 H       0.773431   1.768592  -1.750484    0.000156  -0.016851  -0.013456
-   5 H      -2.136419   1.364275  -0.035512   -0.008306  -0.017516  -0.008941
-   6 Cl      0.599688  -3.016452   0.338443   -0.001045   0.016189   0.001924
+   1 C      -0.579541   1.007709  -1.088135    0.004033  -0.045907  -0.049248
+   2 F       1.077088   6.096497   3.339722    0.004753   0.010299   0.011307
+   3 H      -0.253189   2.750235   0.102672   -0.016160   0.028465  -0.002000
+   4 H       0.756572   0.956255  -2.663430    0.022054   0.022804  -0.006812
+   5 H      -2.634148   0.666565  -0.798864   -0.027681   0.020192   0.023950
+   6 Cl      0.978888  -2.629941   1.481461    0.013000  -0.035853   0.022803
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.39   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     4
- neb: final energy  -595.68834555616502     
+ neb: final energy  -595.58309088551084     
  neb: running bead                     5
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.56118913    0.96465649   -1.05795234     2.000
+     2    1.05766552    7.53141112    3.52277867     1.720
+     3   -0.03834495    2.93030432    0.38657752     1.300
+     4    0.75164340    0.97373026   -2.67711710     1.300
+     5   -2.66420503    0.37344897   -1.90299679     1.300
+     6    1.01584848   -3.09351113    1.48497760     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     21,     0 )       0
+    2 (     32,     0 )       0
+    3 (     17,     0 )       0
+    4 (     14,     0 )       0
+    5 (     17,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      129
+ molecular surface =    127.867 angstrom**2
+ molecular volume  =     77.177 angstrom**3
+ G(cav/disp)       =      1.499 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -159030,31 +106758,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.16140914    1.66283890    0.01178320     2.000
-     2    0.35667629    5.15598875    1.76442390     1.720
-     3    0.78739288    2.03913527    1.70563288     1.300
-     4    0.78201528    1.73397542   -1.78272760     1.300
-     5   -2.16152863    1.33048781   -0.04873675     1.300
-     6    0.57862630   -2.86904137    0.32563827     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   156 )     156
-    2 (     24,   414 )     414
-    3 (      8,    88 )      88
-    4 (     12,   161 )     161
-    5 (     15,   147 )     147
-    6 (     28,   482 )     482
- number of -cosmo- surface points =      106
- molecular surface =     89.214 angstrom**2
- molecular volume  =     54.828 angstrom**3
- G(cav/disp)       =      1.306 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -159090,7 +106793,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at     348.1s
+ Forming initial guess at     347.6s
 
 
  Loading old vectors from job with title :
@@ -159098,7 +106801,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     348.1s
+ Starting SCF solution at     347.6s
 
 
 
@@ -159112,289 +106815,277 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.910D+04 #integrals = 1.768D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6443869849  1.54D-02  5.43D-03    341.6
-                 2     -595.6444207646  1.04D-03  8.23D-04    341.7
-                 3     -595.6444211539  1.78D-04  1.42D-04    341.7
-                 4     -595.6444215460  2.92D-05  2.18D-05    341.8
-                 5     -595.6444213780  3.15D-06  1.95D-06    341.9
-                 6     -595.6444214587  8.30D-07  3.31D-07    342.0
+                 1     -595.5196860140  7.08D-02  2.31D-02    347.7
+                 2     -595.5201662979  4.68D-03  3.09D-03    347.8
+                 3     -595.5201764426  1.25D-03  8.36D-04    348.0
+                 4     -595.5201772115  3.56D-04  2.38D-04    348.2
+                 5     -595.5201772736  1.01D-04  6.77D-05    348.5
+                 6     -595.5201772746  2.87D-05  1.92D-05    348.7
+                 7     -595.5201772814  8.15D-06  5.45D-06    348.9
+                 8     -595.5201772781  2.31D-06  1.56D-06    349.0
+                 9     -595.5201772848  6.55D-07  4.42D-07    349.1
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6444214587
- (electrostatic) solvation energy =       595.6444214587 (******** kcal/mol)
+                 sol phase energy =      -595.5201772848
+ (electrostatic) solvation energy =       595.5201772848 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.644421458695
-      One-electron energy =  -1002.292011713630
-      Two-electron energy =    319.140800028751
- Nuclear repulsion energy =     81.002664463907
-             COSMO energy =      6.504125762276
+         Total SCF energy =   -595.520177284776
+      One-electron energy =   -962.581537419147
+      Two-electron energy =    299.552729048167
+ Nuclear repulsion energy =     61.565241302579
+             COSMO energy =      5.943389783626
 
-        Time for solution =      0.5s
+        Time for solution =      1.5s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0041
-    2  -25.9094
-    3  -11.2525
-    4  -10.3934
-    5   -7.8566
-    6   -7.8555
-    7   -7.8555
-    8   -1.3202
-    9   -0.9925
-   10   -0.9246
-   11   -0.6351
-   12   -0.6140
-   13   -0.4318
-   14   -0.4226
-   15   -0.4159
-   16   -0.3859
-   17   -0.3857
-   18   -0.3499
-   19    0.1397
-   20    0.2961
-   21    0.3472
-   22    0.3886
-   23    0.7403
-   24    0.8343
-   25    0.8357
-   26    0.9240
-   27    0.9534
-   28    0.9620
+    1 -104.0435
+    2  -25.7516
+    3  -11.3535
+    4  -10.4310
+    5   -7.8942
+    6   -7.8929
+    7   -7.8929
+    8   -1.1969
+    9   -1.0001
+   10   -0.9399
+   11   -0.6037
+   12   -0.5904
+   13   -0.4113
+   14   -0.4101
+   15   -0.4097
+   16   -0.3060
+   17   -0.3060
+   18   -0.3045
+   19    0.0094
+   20    0.1952
+   21    0.2697
+   22    0.2960
+   23    0.7116
+   24    0.8004
+   25    0.8180
+   26    0.8834
+   27    0.9319
+   28    1.0015
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.320193D+00
-              MO Center=  1.9D-01,  2.7D+00,  9.2D-01, r^2= 4.1D-01
+ Vector    8  Occ=2.000000D+00  E=-1.196856D+00
+              MO Center=  5.6D-01,  4.0D+00,  1.9D+00, r^2= 3.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.813284  2 F  s                 10     -0.251360  2 F  s          
-    11      0.233247  2 F  s          
+    15      0.842764  2 F  s                 10     -0.254355  2 F  s          
+    11      0.224755  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-9.924549D-01
-              MO Center=  1.7D-01, -7.2D-01,  1.1D-01, r^2= 2.0D+00
+ Vector    9  Occ=2.000000D+00  E=-1.000079D+00
+              MO Center=  4.4D-01, -1.4D+00,  6.1D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.462740  6 Cl s                 34      0.432633  6 Cl s          
-    26     -0.379493  6 Cl s                  6      0.332671  1 C  s          
+    30      0.541118  6 Cl s                 34      0.506137  6 Cl s          
+    26     -0.440653  6 Cl s                  6      0.207561  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.245651D-01
-              MO Center=  3.3D-02,  1.3D-01,  5.0D-02, r^2= 2.5D+00
+ Vector   10  Occ=2.000000D+00  E=-9.398984D-01
+              MO Center= -1.6D-01,  3.2D-01, -5.9D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.510904  1 C  s                 34     -0.354814  6 Cl s          
-    30     -0.316747  6 Cl s                 26      0.271241  6 Cl s          
-     2      0.196425  1 C  s                  1     -0.176834  1 C  s          
+     6      0.603363  1 C  s                  2      0.216592  1 C  s          
+    34     -0.202025  6 Cl s                  1     -0.198678  1 C  s          
+    30     -0.190640  6 Cl s                 26      0.160664  6 Cl s          
+    21      0.159631  4 H  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.351351D-01
-              MO Center=  2.3D-02,  1.1D+00,  2.4D-01, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-6.036536D-01
+              MO Center= -5.3D-01,  4.2D-01, -7.8D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.345172  1 C  pz                 9      0.261497  1 C  pz         
-    19      0.247491  3 H  s                  3      0.198191  1 C  px         
-     7      0.151311  1 C  px         
+     3      0.390915  1 C  px                 7      0.325736  1 C  px         
+    23     -0.231999  5 H  s                 24     -0.193825  5 H  s          
+    21      0.188277  4 H  s          
 
- Vector   12  Occ=2.000000D+00  E=-6.140297D-01
-              MO Center= -2.0D-01,  8.5D-01, -2.0D-01, r^2= 1.2D+00
+ Vector   12  Occ=2.000000D+00  E=-5.904241D-01
+              MO Center= -1.7D-01,  8.3D-01, -3.7D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.346773  1 C  px                 7      0.257953  1 C  px         
-    21      0.230368  4 H  s                 23     -0.229218  5 H  s          
-     5     -0.205835  1 C  pz                22      0.166044  4 H  s          
-    24     -0.165685  5 H  s                  9     -0.153449  1 C  pz         
+     5      0.334522  1 C  pz                 9      0.291291  1 C  pz         
+    19      0.228049  3 H  s                  4      0.213437  1 C  py         
+    20      0.210681  3 H  s                  8      0.201282  1 C  py         
+    21     -0.161902  4 H  s          
 
- Vector   13  Occ=2.000000D+00  E=-4.318231D-01
-              MO Center=  1.9D-01,  6.6D-01,  4.7D-01, r^2= 4.8D+00
+ Vector   13  Occ=2.000000D+00  E=-4.113470D-01
+              MO Center=  4.4D-01, -1.4D+00,  6.4D-01, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.351870  6 Cl py                36      0.319338  6 Cl py         
-    18      0.278644  2 F  pz                17      0.239957  2 F  py         
-    14      0.230651  2 F  pz                 8     -0.229138  1 C  py         
-    13      0.198612  2 F  py                28     -0.167172  6 Cl py         
+    33      0.426606  6 Cl pz                37      0.419498  6 Cl pz         
+    36     -0.298340  6 Cl py                32     -0.296620  6 Cl py         
+    29     -0.202088  6 Cl pz         
 
- Vector   14  Occ=2.000000D+00  E=-4.225740D-01
-              MO Center=  1.8D-01,  2.7D+00,  9.1D-01, r^2= 5.8D-01
+ Vector   14  Occ=2.000000D+00  E=-4.101056D-01
+              MO Center=  5.3D-01, -1.6D+00,  7.8D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.535950  2 F  px                12      0.439694  2 F  px         
-    18     -0.320588  2 F  pz                14     -0.262972  2 F  pz         
+    31      0.560004  6 Cl px                35      0.541283  6 Cl px         
+    27     -0.263127  6 Cl px         
 
- Vector   15  Occ=2.000000D+00  E=-4.159284D-01
-              MO Center=  1.9D-01,  2.3D+00,  8.4D-01, r^2= 1.9D+00
+ Vector   15  Occ=2.000000D+00  E=-4.097206D-01
+              MO Center=  5.2D-01, -1.6D+00,  7.5D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.392748  2 F  pz                17     -0.338121  2 F  py         
-    14      0.323284  2 F  pz                16      0.286116  2 F  px         
-    13     -0.279594  2 F  py                12      0.235735  2 F  px         
-    20      0.179699  3 H  s                  6     -0.177066  1 C  s          
+    32      0.423968  6 Cl py                36      0.413484  6 Cl py         
+    33      0.366320  6 Cl pz                37      0.350535  6 Cl pz         
+    28     -0.200154  6 Cl py                29     -0.171305  6 Cl pz         
 
- Vector   16  Occ=2.000000D+00  E=-3.859168D-01
-              MO Center=  3.0D-01, -1.4D+00,  1.9D-01, r^2= 1.6D+00
+ Vector   16  Occ=2.000000D+00  E=-3.060425D-01
+              MO Center=  5.6D-01,  4.0D+00,  1.9D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.532305  6 Cl pz                33      0.524120  6 Cl pz         
-    29     -0.248684  6 Cl pz                35      0.190668  6 Cl px         
-    31      0.187025  6 Cl px         
+    16      0.593314  2 F  px                12      0.459508  2 F  px         
+    17     -0.227216  2 F  py                13     -0.176015  2 F  py         
 
- Vector   17  Occ=2.000000D+00  E=-3.856610D-01
-              MO Center=  3.0D-01, -1.5D+00,  1.7D-01, r^2= 1.4D+00
+ Vector   17  Occ=2.000000D+00  E=-3.060283D-01
+              MO Center=  5.6D-01,  4.0D+00,  1.9D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.534541  6 Cl px                31      0.527095  6 Cl px         
-    27     -0.250000  6 Cl px                37     -0.190306  6 Cl pz         
-    33     -0.187862  6 Cl pz         
+    18      0.531222  2 F  pz                14      0.411406  2 F  pz         
+    17     -0.290630  2 F  py                16     -0.240251  2 F  px         
+    13     -0.225141  2 F  py                12     -0.186088  2 F  px         
 
- Vector   18  Occ=2.000000D+00  E=-3.499415D-01
-              MO Center=  2.5D-01,  6.1D-01,  5.5D-01, r^2= 5.3D+00
+ Vector   18  Occ=2.000000D+00  E=-3.044551D-01
+              MO Center=  5.6D-01,  4.0D+00,  1.9D+00, r^2= 4.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36     -0.433323  6 Cl py                17      0.410291  2 F  py         
-    32     -0.386381  6 Cl py                13      0.327302  2 F  py         
-    28      0.185066  6 Cl py                18      0.181643  2 F  pz         
+    17      0.535620  2 F  py                13      0.413408  2 F  py         
+    18      0.347591  2 F  pz                14      0.268199  2 F  pz         
 
- Vector   19  Occ=0.000000D+00  E= 1.396931D-01
-              MO Center= -3.6D-02,  8.5D-01,  8.9D-02, r^2= 2.1D+00
+ Vector   19  Occ=0.000000D+00  E= 9.419696D-03
+              MO Center= -1.4D-01,  9.4D-02, -2.7D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.726744  1 C  py                 4      0.441859  1 C  py         
-    36      0.310462  6 Cl py                17      0.222855  2 F  py         
-    32      0.194561  6 Cl py                18      0.162678  2 F  pz         
-    15     -0.153433  2 F  s          
+     8      0.494618  1 C  py                 6     -0.403590  1 C  s          
+     9     -0.353191  1 C  pz                 4      0.306364  1 C  py         
+    36      0.262872  6 Cl py                 5     -0.221635  1 C  pz         
+    32      0.202517  6 Cl py                 7     -0.170913  1 C  px         
+    37     -0.161036  6 Cl pz         
 
- Vector   20  Occ=0.000000D+00  E= 2.961499D-01
-              MO Center= -3.0D-01,  8.2D-01, -3.6D-01, r^2= 3.0D+00
+ Vector   20  Occ=0.000000D+00  E= 1.951939D-01
+              MO Center= -4.5D-01,  1.0D+00, -2.8D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.131411  1 C  s                 24     -1.277636  5 H  s          
-    22     -1.267513  4 H  s                 20     -0.549208  3 H  s          
-     9     -0.372251  1 C  pz                 7     -0.216765  1 C  px         
-     1     -0.159232  1 C  s          
+     6      1.253699  1 C  s                 20     -1.069444  3 H  s          
+    24     -0.784768  5 H  s                  8      0.470867  1 C  py         
+     7     -0.279363  1 C  px                22     -0.237173  4 H  s          
+     4      0.177626  1 C  py         
 
- Vector   21  Occ=0.000000D+00  E= 3.471799D-01
-              MO Center= -3.5D-01,  8.1D-01, -4.8D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 2.697309D-01
+              MO Center= -8.7D-01,  6.2D-01, -6.2D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.532927  4 H  s                 24     -1.515092  5 H  s          
-     7     -1.218675  1 C  px                 9      0.732882  1 C  pz         
-     3     -0.261437  1 C  px                 8     -0.165308  1 C  py         
-     5      0.156896  1 C  pz         
+    24      1.357634  5 H  s                 20     -0.917172  3 H  s          
+     7      0.748376  1 C  px                 9      0.635772  1 C  pz         
+     8      0.592652  1 C  py                 6     -0.399067  1 C  s          
+     3      0.227514  1 C  px                 5      0.189865  1 C  pz         
+     4      0.184704  1 C  py                22      0.161467  4 H  s          
 
- Vector   22  Occ=0.000000D+00  E= 3.886159D-01
-              MO Center=  3.8D-01,  1.0D+00,  8.4D-01, r^2= 2.3D+00
+ Vector   22  Occ=0.000000D+00  E= 2.959595D-01
+              MO Center=  3.4D-01,  5.1D-01, -1.4D+00, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.201430  3 H  s                  9     -1.306129  1 C  pz         
-     7     -0.749802  1 C  px                 6     -0.684616  1 C  s          
-    24     -0.628008  5 H  s                 22     -0.602824  4 H  s          
-     8     -0.244807  1 C  py                 5     -0.216176  1 C  pz         
-    15     -0.162069  2 F  s          
+    22      1.904655  4 H  s                  6     -1.060477  1 C  s          
+     9      0.813229  1 C  pz                 7     -0.800989  1 C  px         
+    24     -0.215385  5 H  s                  3     -0.204896  1 C  px         
+     5      0.199815  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.402510D-01
-              MO Center=  3.5D-01, -1.8D+00,  1.9D-01, r^2= 2.1D+00
+ Vector   23  Occ=0.000000D+00  E= 7.116432D-01
+              MO Center=  5.8D-01, -1.7D+00,  8.3D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.737861  6 Cl s                 34     -1.612683  6 Cl s          
-    26     -0.411577  6 Cl s                 32     -0.359359  6 Cl py         
-    36      0.316759  6 Cl py                 6     -0.204361  1 C  s          
-     4     -0.153576  1 C  py         
+    30      1.768530  6 Cl s                 34     -1.641705  6 Cl s          
+    26     -0.418176  6 Cl s                 32     -0.191367  6 Cl py         
+     4     -0.185297  1 C  py                36      0.178569  6 Cl py         
 
- Vector   24  Occ=0.000000D+00  E= 8.343487D-01
-              MO Center=  1.6D-01, -9.7D-01,  1.4D-01, r^2= 2.8D+00
+ Vector   24  Occ=0.000000D+00  E= 8.004204D-01
+              MO Center=  2.6D-01, -9.8D-01,  4.1D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.080293  6 Cl pz                37     -0.963764  6 Cl pz         
-     9     -0.707938  1 C  pz                29     -0.315825  6 Cl pz         
-     5      0.314075  1 C  pz                21     -0.275212  4 H  s          
-    19      0.240728  3 H  s                 22     -0.171883  4 H  s          
-    20      0.163946  3 H  s          
+    31      0.798504  6 Cl px                35     -0.723882  6 Cl px         
+    33     -0.644454  6 Cl pz                37      0.585085  6 Cl pz         
+     7     -0.469987  1 C  px                 9      0.410034  1 C  pz         
+     3      0.334349  1 C  px                21      0.321079  4 H  s          
+     5     -0.277565  1 C  pz                27     -0.232692  6 Cl px         
 
- Vector   25  Occ=0.000000D+00  E= 8.356824D-01
-              MO Center=  2.7D-01, -9.5D-01,  1.2D-01, r^2= 2.8D+00
+ Vector   25  Occ=0.000000D+00  E= 8.179739D-01
+              MO Center=  4.6D-01, -1.4D+00,  6.5D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.064903  6 Cl px                35     -0.951453  6 Cl px         
-     7     -0.667933  1 C  px                27     -0.311209  6 Cl px         
-     3      0.308728  1 C  px                23     -0.300865  5 H  s          
-    32      0.191313  6 Cl py                24     -0.180399  5 H  s          
-    36     -0.173005  6 Cl py                19      0.166190  3 H  s          
+    33      0.725879  6 Cl pz                37     -0.675154  6 Cl pz         
+    32      0.664885  6 Cl py                31      0.633379  6 Cl px         
+    36     -0.615573  6 Cl py                35     -0.589164  6 Cl px         
+     9     -0.231271  1 C  pz                29     -0.210277  6 Cl pz         
+    28     -0.192679  6 Cl py                 8     -0.187216  1 C  py         
 
- Vector   26  Occ=0.000000D+00  E= 9.239630D-01
-              MO Center=  1.7D-01, -8.7D-01,  7.0D-02, r^2= 3.1D+00
+ Vector   26  Occ=0.000000D+00  E= 8.834070D-01
+              MO Center=  4.0D-01, -1.3D+00,  5.6D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36     -1.206551  6 Cl py                32      1.113855  6 Cl py         
-    34     -0.567244  6 Cl s                 30      0.500998  6 Cl s          
-     8     -0.407221  1 C  py                21      0.314918  4 H  s          
-    28     -0.313971  6 Cl py                23      0.304664  5 H  s          
-     9      0.282176  1 C  pz                 7      0.197565  1 C  px         
+    32      0.963948  6 Cl py                36     -0.934146  6 Cl py         
+    33     -0.530899  6 Cl pz                37      0.511052  6 Cl pz         
+    31     -0.386138  6 Cl px                35      0.374863  6 Cl px         
+    28     -0.276818  6 Cl py                30      0.218548  6 Cl s          
+     4     -0.216329  1 C  py                34     -0.217142  6 Cl s          
 
- Vector   27  Occ=0.000000D+00  E= 9.533690D-01
-              MO Center=  1.1D-01,  3.4D-01,  1.6D-01, r^2= 3.3D+00
+ Vector   27  Occ=0.000000D+00  E= 9.319164D-01
+              MO Center= -1.4D-01, -1.4D-01, -1.6D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.236857  1 C  px                 3     -0.643890  1 C  px         
-    35     -0.627556  6 Cl px                31      0.561364  6 Cl px         
-     9     -0.529212  1 C  pz                23      0.443585  5 H  s          
-    21     -0.386520  4 H  s                 37      0.280336  6 Cl pz         
-     5      0.277899  1 C  pz                33     -0.251334  6 Cl pz         
+     7      0.871814  1 C  px                 9     -0.832103  1 C  pz         
+    35     -0.559506  6 Cl px                 3     -0.525508  1 C  px         
+     5      0.524273  1 C  pz                31      0.524343  6 Cl px         
+    37      0.466329  6 Cl pz                21     -0.453466  4 H  s          
+    33     -0.449384  6 Cl pz                 6      0.238312  1 C  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.619752D-01
-              MO Center= -8.8D-02,  2.1D-01, -5.6D-02, r^2= 3.1D+00
+ Vector   28  Occ=0.000000D+00  E= 1.001534D+00
+              MO Center= -3.8D-01,  7.3D-01, -6.7D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.315853  1 C  pz                 5     -0.663776  1 C  pz         
-    37     -0.618945  6 Cl pz                 7      0.582197  1 C  px         
-    33      0.551946  6 Cl pz                19     -0.433003  3 H  s          
-     3     -0.318115  1 C  px                35     -0.288612  6 Cl px         
-    31      0.263778  6 Cl px                20     -0.254010  3 H  s          
+     9      0.743778  1 C  pz                 4      0.627512  1 C  py         
+     8     -0.607034  1 C  py                 7      0.591647  1 C  px         
+     5     -0.514264  1 C  pz                 3     -0.501795  1 C  px         
+    34     -0.487777  6 Cl s                 23      0.422921  5 H  s          
+    30      0.373311  6 Cl s                 19      0.318684  3 H  s          
 
 
  center of mass
  --------------
- x =   0.35477974 y =   0.32940747 z =   0.65114563
+ x =   0.68004161 y =   0.73625936 z =   1.47749336
 
  moments of inertia (a.u.)
  ------------------
-         867.340642981462          34.310603616280          -2.639215902536
-          34.310603616280          51.444946399948        -125.926388042851
-          -2.639215902536        -125.926388042851         839.302907025333
+        1582.523980611659          -0.027495558043         -64.409834030755
+          -0.027495558043         223.667235349552        -253.918355937678
+         -64.409834030755        -253.918355937678        1432.730953780170
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.37   1.99  0.43  1.41  1.13  1.41
-    2 F    9     9.69   1.98  0.43  2.45  1.57  3.26
-    3 H    1     0.66   0.46  0.20
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.72   0.48  0.24
-    6 Cl  17    17.83   2.00  1.96  5.91  1.06  2.94  0.97  2.99
+    1 C    6     6.33   1.99  0.40  1.28  1.21  1.46
+    2 F    9     9.99   1.98  0.41  2.48  1.61  3.51
+    3 H    1     0.66   0.34  0.32
+    4 H    1     0.66   0.46  0.21
+    5 H    1     0.65   0.38  0.28
+    6 Cl  17    17.71   2.00  1.96  5.91  1.08  2.91  0.96  2.89
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -159403,19 +107094,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.855425      0.000000     11.486158
-     1   0 1 0     -0.234690      0.000000     12.710827
-     1   0 0 1     -1.547011      0.000000     21.360533
+     1   1 0 0     -2.194597      0.000000     21.470372
+     1   0 1 0     -4.345355      0.000000     25.258433
+     1   0 0 1     -5.473866      0.000000     46.408377
 
-     2   2 0 0    -19.825075      0.000000     12.896763
-     2   1 1 0      0.187497      0.000000    -13.195253
-     2   1 0 1     -0.579541      0.000000      8.909960
-     2   0 2 0    -44.877997      0.000000    404.716893
-     2   0 1 1     -5.527930      0.000000     66.433092
-     2   0 0 2    -21.674677      0.000000     35.911920
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -20.598271      0.000000     37.165051
+     2   1 1 0     -5.853477      0.000000     14.644732
+     2   1 0 1     -3.654707      0.000000     65.783183
+     2   0 2 0    -80.438792      0.000000    688.443840
+     2   0 1 1    -23.814718      0.000000    152.380904
+     2   0 0 2    -31.677892      0.000000    166.830793
 
                               NWChem Gradients Module
                               -----------------------
@@ -159432,42 +107120,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.161409   1.662839   0.011783   -0.003120  -0.010133  -0.008152
-   2 F       0.356676   5.155989   1.764424    0.011070   0.006992   0.020895
-   3 H       0.787393   2.039135   1.705633   -0.005674   0.015907  -0.006182
-   4 H       0.782015   1.733975  -1.782728   -0.000479  -0.008150  -0.005688
-   5 H      -2.161529   1.330488  -0.048737   -0.002729  -0.008943  -0.004066
-   6 Cl      0.578626  -2.869041   0.325638    0.000933   0.004327   0.003193
+   1 C      -0.561189   0.964656  -1.057952    0.023249  -0.055737   0.011001
+   2 F       1.057666   7.531411   3.522779    0.001182   0.005282   0.003712
+   3 H      -0.038345   2.930304   0.386578    0.025184   0.080362   0.035813
+   4 H       0.751643   0.973730  -2.677117    0.000812   0.016135  -0.023304
+   5 H      -2.664205   0.373449  -1.902997   -0.064153  -0.011214  -0.049035
+   6 Cl      1.015848  -3.093511   1.484978    0.013726  -0.034828   0.021812
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     5
- neb: final energy  -595.64442145869509     
+ neb: final energy  -595.52017728477551     
  neb: running bead                     6
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.65014706    0.93522768   -1.18014678     2.000
+     2    1.60210526    8.67071679    4.17116340     1.720
+     3    0.19829019    3.33606661    0.58899411     1.300
+     4    0.76400316    0.99391477   -2.70718302     1.300
+     5   -3.01012722   -0.02824385   -2.31001895     1.300
+     6    1.55235198   -4.08851517    1.75192474     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     21,     0 )       0
+    4 (     12,     0 )       0
+    5 (     19,     0 )       0
+    6 (     30,     0 )       0
+ number of -cosmo- surface points =      140
+ molecular surface =    142.269 angstrom**2
+ molecular volume  =     85.668 angstrom**3
+ G(cav/disp)       =      1.571 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -159476,31 +107190,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.13028301    1.37689754   -0.00276769     2.000
-     2    0.63299042    5.17206118    2.23764978     1.720
-     3    0.73329086    2.22684028    1.65789488     1.300
-     4    0.77530117    1.70556545   -1.79300551     1.300
-     5   -2.16123794    1.30841081   -0.06077049     1.300
-     6    0.55697737   -2.67400634    0.31522092     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   158 )     158
-    2 (     26,   441 )     441
-    3 (      5,    55 )      55
-    4 (     11,   169 )     169
-    5 (     16,   161 )     161
-    6 (     28,   472 )     472
- number of -cosmo- surface points =      106
- molecular surface =     89.749 angstrom**2
- molecular volume  =     55.110 angstrom**3
- G(cav/disp)       =      1.309 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -159536,7 +107225,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at     349.1s
+ Forming initial guess at     349.3s
 
 
  Loading old vectors from job with title :
@@ -159544,7 +107233,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     349.1s
+ Starting SCF solution at     349.3s
 
 
 
@@ -159558,288 +107247,300 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.913D+04 #integrals = 1.781D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6416497906  3.47D-02  9.93D-03    342.6
-                 2     -595.6418069113  2.88D-03  1.84D-03    342.7
-                 3     -595.6418113496  5.96D-04  4.36D-04    342.7
-                 4     -595.6418113607  1.25D-04  9.32D-05    342.8
-                 5     -595.6418114501  2.29D-05  1.57D-05    342.9
-                 6     -595.6418114935  2.10D-06  1.05D-06    343.0
-                 7     -595.6418115959  8.25D-07  3.93D-07    343.0
+                 1     -595.3028562814  7.69D-01  2.98D-01    349.4
+  Setting level-shift to   2.11 to force positive preconditioner
+                 2     -595.3488197876  1.50D-01  4.22D-02    349.5
+                 3     -595.3516161034  1.44D-01  4.67D-02    349.6
+                 4     -595.3526991612  4.95D-02  2.07D-02    349.8
+                 5     -595.3530860224  4.74D-02  1.65D-02    350.0
+                 6     -595.3532297419  1.68D-02  8.74D-03    350.2
+                 7     -595.3532808308  1.54D-02  5.66D-03    350.4
+                 8     -595.3532992015  5.70D-03  3.48D-03    350.6
+                 9     -595.3533055354  4.99D-03  2.07D-03    350.8
+                10     -595.3533078692  2.06D-03  1.39D-03    351.1
+                11     -595.3533087185  1.69D-03  7.65D-04    351.4
+                12     -595.3533089630  1.62D-03  8.08D-04    351.6
+                13     -595.3533092143  2.73D-04  1.31D-04    351.9
+                14     -595.3533092397  1.12D-04  7.91D-05    352.1
+                15     -595.3533092422  8.99D-05  4.28D-05    352.4
+                16     -595.3533091841  4.98D-05  3.51D-05    352.7
+                17     -595.3533092428  3.98D-05  1.89D-05    353.0
+                18     -595.3533092476  2.21D-05  1.54D-05    353.2
+                19     -595.3533092427  1.76D-05  8.31D-06    353.5
+                20     -595.3533090490  1.75D-05  1.04D-05    353.7
+                21     -595.3533092420  1.25D-05  5.64D-06    354.0
+                22     -595.3533092090  3.85D-06  2.88D-06    354.2
+                23     -595.3533093799  9.91D-06  4.24D-06    354.4
+                24     -595.3533092661  4.62D-06  2.82D-06    354.6
+                25     -595.3533092436  2.35D-06  1.09D-06    354.8
+                26     -595.3533092790  4.79D-07  2.63D-07    355.0
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6418115959
- (electrostatic) solvation energy =       595.6418115959 (******** kcal/mol)
+                 sol phase energy =      -595.3533092790
+ (electrostatic) solvation energy =       595.3533092790 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.641811595920
-      One-electron energy =  -1004.521139595421
-      Two-electron energy =    320.236423355218
- Nuclear repulsion energy =     82.190723350681
-             COSMO energy =      6.452181293602
+         Total SCF energy =   -595.353309278987
+      One-electron energy =   -942.664895427078
+      Two-electron energy =    289.971329439898
+ Nuclear repulsion energy =     51.457732916763
+             COSMO energy =      5.882523791431
 
-        Time for solution =      0.6s
+        Time for solution =      5.7s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0446
-    2  -25.8446
-    3  -11.2297
-    4  -10.4349
-    5   -7.8983
-    6   -7.8962
-    7   -7.8962
-    8   -1.2706
-    9   -1.0333
-   10   -0.9125
-   11   -0.6036
-   12   -0.6022
-   13   -0.4484
-   14   -0.4151
-   15   -0.4131
-   16   -0.3749
-   17   -0.3701
-   18   -0.3359
-   19    0.1428
-   20    0.3033
-   21    0.3482
-   22    0.4366
-   23    0.7351
-   24    0.8157
-   25    0.8193
-   26    0.8969
-   27    0.9605
-   28    0.9771
+    1 -104.0014
+    2  -25.7456
+    3  -11.4044
+    4  -10.3885
+    5   -7.8517
+    6   -7.8511
+    7   -7.8500
+    8   -1.1933
+    9   -0.9595
+   10   -0.9445
+   11   -0.6024
+   12   -0.5676
+   13   -0.3778
+   14   -0.3720
+   15   -0.3451
+   16   -0.3022
+   17   -0.3022
+   18   -0.3018
+   19   -0.0742
+   20    0.0586
+   21    0.1699
+   22    0.2636
+   23    0.7132
+   24    0.8102
+   25    0.8238
+   26    0.8600
+   27    0.9014
+   28    0.9769
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.270608D+00
-              MO Center=  3.3D-01,  2.7D+00,  1.2D+00, r^2= 4.0D-01
+ Vector    8  Occ=2.000000D+00  E=-1.193290D+00
+              MO Center=  8.5D-01,  4.6D+00,  2.2D+00, r^2= 3.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.819126  2 F  s                 10     -0.251794  2 F  s          
-    11      0.230135  2 F  s          
+    15      0.843320  2 F  s                 10     -0.254357  2 F  s          
+    11      0.224324  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.033277D+00
-              MO Center=  2.0D-01, -9.0D-01,  1.2D-01, r^2= 1.5D+00
+ Vector    9  Occ=2.000000D+00  E=-9.594519D-01
+              MO Center=  1.9D-01, -4.3D-01, -2.2D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.506161  6 Cl s                 34      0.446159  6 Cl s          
-    26     -0.409060  6 Cl s                  6      0.287515  1 C  s          
+     6      0.523294  1 C  s                 30      0.336637  6 Cl s          
+    34      0.321265  6 Cl s                 26     -0.275813  6 Cl s          
+     2      0.181500  1 C  s                  1     -0.169639  1 C  s          
+    21      0.151985  4 H  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.124628D-01
-              MO Center= -1.9D-02,  3.2D-01, -1.6D-03, r^2= 2.1D+00
+ Vector   10  Occ=2.000000D+00  E=-9.445135D-01
+              MO Center=  4.9D-01, -1.2D+00,  2.9D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.569694  1 C  s                 34     -0.313207  6 Cl s          
-    30     -0.267489  6 Cl s                 26      0.227657  6 Cl s          
-     2      0.198258  1 C  s                  1     -0.188337  1 C  s          
+    30      0.461478  6 Cl s                 34      0.444210  6 Cl s          
+     6     -0.380287  1 C  s                 26     -0.378862  6 Cl s          
 
- Vector   11  Occ=2.000000D+00  E=-6.035629D-01
-              MO Center=  7.7D-02,  9.7D-01,  2.5D-01, r^2= 1.5D+00
+ Vector   11  Occ=2.000000D+00  E=-6.023636D-01
+              MO Center= -4.2D-01,  5.1D-01, -6.7D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.346599  1 C  pz                 9      0.288097  1 C  pz         
-    19      0.236883  3 H  s                  3      0.161303  1 C  px         
+     3      0.308854  1 C  px                 6     -0.270525  1 C  s          
+     5     -0.265833  1 C  pz                 9     -0.254648  1 C  pz         
+     7      0.245848  1 C  px                21      0.233861  4 H  s          
+    22      0.181395  4 H  s          
 
- Vector   12  Occ=2.000000D+00  E=-6.022414D-01
-              MO Center= -2.1D-01,  7.1D-01, -1.9D-01, r^2= 1.3D+00
+ Vector   12  Occ=2.000000D+00  E=-5.675746D-01
+              MO Center= -4.6D-01,  6.5D-01, -5.4D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.350684  1 C  px                 7      0.268960  1 C  px         
-    23     -0.233835  5 H  s                 21      0.217129  4 H  s          
-    24     -0.176559  5 H  s                  5     -0.175429  1 C  pz         
-    22      0.164632  4 H  s          
+     9      0.299193  1 C  pz                 7      0.256005  1 C  px         
+     5      0.226184  1 C  pz                 8      0.219834  1 C  py         
+     3      0.207262  1 C  px                20      0.191323  3 H  s          
+     4      0.189453  1 C  py                23     -0.170418  5 H  s          
+    19      0.161649  3 H  s                 24     -0.151917  5 H  s          
 
- Vector   13  Occ=2.000000D+00  E=-4.483531D-01
-              MO Center=  2.2D-01, -6.1D-01,  2.2D-01, r^2= 3.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.778172D-01
+              MO Center=  8.2D-01, -2.2D+00,  9.3D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.470730  6 Cl py                36      0.417765  6 Cl py         
-    28     -0.223644  6 Cl py                 8     -0.203637  1 C  py         
-     4     -0.161915  1 C  py         
+    35      0.511971  6 Cl px                31      0.504640  6 Cl px         
+    27     -0.239400  6 Cl px                36      0.203230  6 Cl py         
+    32      0.194296  6 Cl py                37     -0.157718  6 Cl pz         
+    33     -0.152993  6 Cl pz         
 
- Vector   14  Occ=2.000000D+00  E=-4.150868D-01
-              MO Center=  2.9D-01, -1.3D+00,  2.0D-01, r^2= 1.8D+00
+ Vector   14  Occ=2.000000D+00  E=-3.720057D-01
+              MO Center=  7.9D-01, -2.1D+00,  8.8D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.502697  6 Cl pz                37      0.481635  6 Cl pz         
-    31      0.269826  6 Cl px                35      0.258450  6 Cl px         
-    29     -0.235626  6 Cl pz         
+    37      0.525607  6 Cl pz                33      0.517947  6 Cl pz         
+    29     -0.245851  6 Cl pz                35      0.190187  6 Cl px         
+    31      0.179143  6 Cl px         
 
- Vector   15  Occ=2.000000D+00  E=-4.131013D-01
-              MO Center=  2.8D-01, -1.4D+00,  1.6D-01, r^2= 1.4D+00
+ Vector   15  Occ=2.000000D+00  E=-3.450769D-01
+              MO Center=  7.3D-01, -1.9D+00,  8.2D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.505388  6 Cl px                35      0.484985  6 Cl px         
-    33     -0.272262  6 Cl pz                37     -0.261320  6 Cl pz         
-    27     -0.236753  6 Cl px         
+    32      0.500065  6 Cl py                36      0.494340  6 Cl py         
+    28     -0.236317  6 Cl py                33      0.161709  6 Cl pz         
+    35     -0.157385  6 Cl px                31     -0.155576  6 Cl px         
 
- Vector   16  Occ=2.000000D+00  E=-3.749087D-01
-              MO Center=  3.3D-01,  2.7D+00,  1.2D+00, r^2= 4.9D-01
+ Vector   16  Occ=2.000000D+00  E=-3.022280D-01
+              MO Center=  8.5D-01,  4.6D+00,  2.2D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.550724  2 F  px                12      0.441180  2 F  px         
-    18     -0.315988  2 F  pz                14     -0.253238  2 F  pz         
+    16      0.482008  2 F  px                12      0.372344  2 F  px         
+    17     -0.324219  2 F  py                18      0.296405  2 F  pz         
+    13     -0.250456  2 F  py                14      0.228968  2 F  pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.701165D-01
-              MO Center=  3.3D-01,  2.6D+00,  1.2D+00, r^2= 8.8D-01
+ Vector   17  Occ=2.000000D+00  E=-3.022254D-01
+              MO Center=  8.5D-01,  4.6D+00,  2.2D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.497337  2 F  pz                14      0.396376  2 F  pz         
-    16      0.314143  2 F  px                12      0.251748  2 F  px         
-    20      0.206141  3 H  s                 17     -0.202999  2 F  py         
-    13     -0.171634  2 F  py         
+    18      0.461460  2 F  pz                16     -0.416463  2 F  px         
+    14      0.356472  2 F  pz                12     -0.321714  2 F  px         
+    17     -0.197273  2 F  py                13     -0.152394  2 F  py         
 
- Vector   18  Occ=2.000000D+00  E=-3.358838D-01
-              MO Center=  3.0D-01,  2.0D+00,  9.6D-01, r^2= 2.8D+00
+ Vector   18  Occ=2.000000D+00  E=-3.018431D-01
+              MO Center=  8.5D-01,  4.6D+00,  2.2D+00, r^2= 4.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.526169  2 F  py                13      0.422150  2 F  py         
-     6      0.253413  1 C  s                 36     -0.231791  6 Cl py         
-    18      0.207460  2 F  pz                 9      0.196054  1 C  pz         
-    32     -0.194412  6 Cl py                14      0.164410  2 F  pz         
+    17      0.530136  2 F  py                13      0.409273  2 F  py         
+    18      0.352708  2 F  pz                14      0.272292  2 F  pz         
 
- Vector   19  Occ=0.000000D+00  E= 1.428138D-01
-              MO Center=  1.9D-02,  2.6D-01,  5.1D-02, r^2= 2.4D+00
+ Vector   19  Occ=0.000000D+00  E=-7.423081D-02
+              MO Center= -1.7D-01,  3.1D-01, -2.9D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.798343  1 C  py                36      0.530013  6 Cl py         
-     6     -0.419654  1 C  s                  4      0.407504  1 C  py         
-    32      0.269252  6 Cl py                34      0.239830  6 Cl s          
-    30      0.154186  6 Cl s          
+     8      0.412282  1 C  py                 9     -0.348727  1 C  pz         
+     6     -0.318730  1 C  s                 20      0.315261  3 H  s          
+     4      0.269356  1 C  py                 5     -0.200778  1 C  pz         
+    32      0.186345  6 Cl py                 7     -0.176028  1 C  px         
+    36      0.169998  6 Cl py                24      0.154245  5 H  s          
 
- Vector   20  Occ=0.000000D+00  E= 3.032662D-01
-              MO Center= -3.4D-01,  8.0D-01, -4.4D-01, r^2= 3.0D+00
+ Vector   20  Occ=0.000000D+00  E= 5.856440D-02
+              MO Center= -3.9D-01,  1.0D+00, -2.9D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.051816  1 C  s                 24     -1.336761  5 H  s          
-    22     -1.325310  4 H  s                  9     -0.523051  1 C  pz         
-    20     -0.350546  3 H  s                  7     -0.339910  1 C  px         
-     8      0.179686  1 C  py         
+    20      0.746325  3 H  s                  6     -0.646810  1 C  s          
+    24      0.474367  5 H  s                  8     -0.448016  1 C  py         
+     4     -0.238893  1 C  py                 7      0.230024  1 C  px         
+    19      0.196573  3 H  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.482274D-01
-              MO Center= -3.5D-01,  7.9D-01, -4.8D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 1.698666D-01
+              MO Center= -1.0D+00,  4.0D-01, -8.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.526587  4 H  s                 24     -1.513646  5 H  s          
-     7     -1.234974  1 C  px                 9      0.735919  1 C  pz         
-     3     -0.252897  1 C  px                 8     -0.168700  1 C  py         
-     5      0.150978  1 C  pz         
+    24      1.061881  5 H  s                 20     -0.574452  3 H  s          
+     7      0.570368  1 C  px                 8      0.454154  1 C  py         
+     9      0.444031  1 C  pz                 6     -0.349265  1 C  s          
+     3      0.241359  1 C  px                 4      0.206258  1 C  py         
+     5      0.172519  1 C  pz                23      0.166494  5 H  s          
 
- Vector   22  Occ=0.000000D+00  E= 4.365567D-01
-              MO Center=  4.0D-01,  1.1D+00,  8.8D-01, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 2.635872D-01
+              MO Center=  3.9D-01,  5.2D-01, -1.4D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.216983  3 H  s                  9     -1.188122  1 C  pz         
-     6     -0.894515  1 C  s                  7     -0.641159  1 C  px         
-     8     -0.459267  1 C  py                24     -0.428254  5 H  s          
-    22     -0.420540  4 H  s                 15     -0.330091  2 F  s          
-    17      0.298487  2 F  py                 5     -0.202904  1 C  pz         
+    22      1.919223  4 H  s                  6     -1.211210  1 C  s          
+     9      0.770728  1 C  pz                 7     -0.763001  1 C  px         
+     3     -0.208957  1 C  px                 5      0.180589  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.351215D-01
-              MO Center=  3.5D-01, -1.8D+00,  1.9D-01, r^2= 2.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.131589D-01
+              MO Center=  6.4D-01, -1.8D+00,  5.4D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.709973  6 Cl s                 34     -1.641547  6 Cl s          
-    32     -0.462444  6 Cl py                26     -0.394338  6 Cl s          
-    36      0.351509  6 Cl py                 6     -0.153182  1 C  s          
+    30      1.657666  6 Cl s                 34     -1.523566  6 Cl s          
+    26     -0.396872  6 Cl s                  4     -0.328527  1 C  py         
+     5      0.236963  1 C  pz                 8      0.187043  1 C  py         
+    33     -0.164437  6 Cl pz                 3      0.151627  1 C  px         
 
- Vector   24  Occ=0.000000D+00  E= 8.156513D-01
-              MO Center=  2.4D-01, -1.0D+00,  1.6D-01, r^2= 2.5D+00
+ Vector   24  Occ=0.000000D+00  E= 8.102126D-01
+              MO Center=  5.2D-01, -1.5D+00,  5.5D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.016895  6 Cl pz                37     -0.913019  6 Cl pz         
-    31      0.447802  6 Cl px                 9     -0.399294  1 C  pz         
-    35     -0.399074  6 Cl px                29     -0.295832  6 Cl pz         
-    19      0.263877  3 H  s                  5      0.242630  1 C  pz         
-    36     -0.189455  6 Cl py                32      0.183541  6 Cl py         
+    32      0.757977  6 Cl py                36     -0.653096  6 Cl py         
+    30     -0.592299  6 Cl s                 34      0.574209  6 Cl s          
+     5      0.464217  1 C  pz                 4     -0.410611  1 C  py         
+     9     -0.402011  1 C  pz                33     -0.384053  6 Cl pz         
+    31     -0.344018  6 Cl px                37      0.331336  6 Cl pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.192624D-01
-              MO Center=  2.5D-01, -1.0D+00,  1.5D-01, r^2= 2.5D+00
+ Vector   25  Occ=0.000000D+00  E= 8.238134D-01
+              MO Center=  7.0D-02, -6.3D-01,  9.2D-02, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.013227  6 Cl px                35     -0.912846  6 Cl px         
-    33     -0.471466  6 Cl pz                37      0.425585  6 Cl pz         
-     7     -0.411302  1 C  px                27     -0.294497  6 Cl px         
-    23     -0.237577  5 H  s                  3      0.228983  1 C  px         
-    21      0.220429  4 H  s                  9      0.195722  1 C  pz         
+     9      0.762450  1 C  pz                 7     -0.666197  1 C  px         
+    33     -0.550071  6 Cl pz                31      0.539009  6 Cl px         
+    37      0.501337  6 Cl pz                35     -0.492432  6 Cl px         
+     5     -0.486213  1 C  pz                21      0.461324  4 H  s          
+     3      0.421560  1 C  px                 6     -0.252608  1 C  s          
 
- Vector   26  Occ=0.000000D+00  E= 8.969249D-01
-              MO Center=  1.4D-01, -7.1D-01,  6.6D-02, r^2= 3.2D+00
+ Vector   26  Occ=0.000000D+00  E= 8.599939D-01
+              MO Center=  7.1D-01, -1.8D+00,  7.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.382640  6 Cl py                32     -1.041772  6 Cl py         
-    34      1.020329  6 Cl s                  8      0.808022  1 C  py         
-    30     -0.764161  6 Cl s                 28      0.287749  6 Cl py         
-    21     -0.262637  4 H  s                  4     -0.260945  1 C  py         
-    23     -0.254619  5 H  s                 35     -0.240531  6 Cl px         
+    31      0.917942  6 Cl px                35     -0.861637  6 Cl px         
+    32      0.503424  6 Cl py                33      0.493275  6 Cl pz         
+    36     -0.469777  6 Cl py                37     -0.462620  6 Cl pz         
+     9     -0.451861  1 C  pz                 5      0.329702  1 C  pz         
+    27     -0.265510  6 Cl px                 8     -0.163134  1 C  py         
 
- Vector   27  Occ=0.000000D+00  E= 9.605023D-01
-              MO Center=  9.4D-02,  3.4D-01,  1.6D-01, r^2= 2.9D+00
+ Vector   27  Occ=0.000000D+00  E= 9.013718D-01
+              MO Center=  4.1D-01, -1.3D+00,  5.0D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.270504  1 C  px                 3     -0.652876  1 C  px         
-     9     -0.648501  1 C  pz                35     -0.594277  6 Cl px         
-    23      0.464373  5 H  s                 31      0.455964  6 Cl px         
-    21     -0.427126  4 H  s                  5      0.331412  1 C  pz         
-    37      0.307718  6 Cl pz                33     -0.237058  6 Cl pz         
+    33      0.855376  6 Cl pz                37     -0.826581  6 Cl pz         
+     7     -0.637226  1 C  px                 9      0.499881  1 C  pz         
+    31     -0.443211  6 Cl px                35      0.425234  6 Cl px         
+     3      0.416359  1 C  px                21      0.325861  4 H  s          
+    32      0.326071  6 Cl py                36     -0.307596  6 Cl py         
 
- Vector   28  Occ=0.000000D+00  E= 9.771028D-01
-              MO Center= -9.0D-02,  2.1D-01, -1.1D-01, r^2= 2.8D+00
+ Vector   28  Occ=0.000000D+00  E= 9.769162D-01
+              MO Center= -2.9D-01,  6.3D-01, -3.7D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.302574  1 C  pz                 5     -0.696774  1 C  pz         
-     7      0.643678  1 C  px                37     -0.613345  6 Cl pz         
-    33      0.467376  6 Cl pz                19     -0.426665  3 H  s          
-     3     -0.369197  1 C  px                35     -0.326073  6 Cl px         
-    21      0.291543  4 H  s                 31      0.249851  6 Cl px         
+    20     -0.951198  3 H  s                  7      0.935640  1 C  px         
+     8      0.836379  1 C  py                24      0.838251  5 H  s          
+     3     -0.613042  1 C  px                 9      0.608782  1 C  pz         
+     4     -0.572465  1 C  py                19      0.487130  3 H  s          
+     5     -0.419568  1 C  pz                23     -0.302434  5 H  s          
 
 
  center of mass
  --------------
- x =   0.42442683 y =   0.38495837 z =   0.77262636
+ x =   1.08501218 y =   0.54090174 z =   1.76666652
 
  moments of inertia (a.u.)
  ------------------
-         843.861271314476           3.179382943526         -10.386313305661
-           3.179382943526          75.522373153955        -170.391145957917
-         -10.386313305661        -170.391145957917         792.521759614798
+        2267.758917874461           4.294798427110        -104.064058429109
+           4.294798427110         319.016798867758        -356.803590973228
+        -104.064058429109        -356.803590973228        2082.030762641363
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.52   1.99  0.41  1.44  1.20  1.49
-    2 F    9     9.80   1.98  0.42  2.47  1.58  3.35
-    3 H    1     0.64   0.42  0.22
-    4 H    1     0.73   0.48  0.26
-    5 H    1     0.73   0.48  0.26
-    6 Cl  17    17.58   2.00  1.96  5.91  1.08  2.95  0.93  2.75
+    1 C    6     6.47   1.99  0.40  1.16  1.31  1.61
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.51
+    3 H    1     0.52   0.20  0.32
+    4 H    1     0.66   0.46  0.20
+    5 H    1     0.57   0.26  0.31
+    6 Cl  17    17.78   2.00  1.96  5.91  1.07  2.89  0.96  2.98
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -159848,19 +107549,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.960979      0.000000     13.731185
-     1   0 1 0     -1.732939      0.000000     14.592645
-     1   0 0 1     -2.042509      0.000000     25.285116
+     1   1 0 0     -3.427674      0.000000     34.860215
+     1   0 1 0     -4.021207      0.000000     18.444797
+     1   0 0 1     -6.696754      0.000000     55.814103
 
-     2   2 0 0    -19.918194      0.000000     14.791495
-     2   1 1 0     -1.704041      0.000000      3.196793
-     2   1 0 1     -1.322855      0.000000     15.691506
-     2   0 2 0    -45.234584      0.000000    383.262011
-     2   0 1 1     -8.849299      0.000000     90.361409
-     2   0 0 2    -23.582544      0.000000     52.720104
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -22.216650      0.000000     76.287248
+     2   1 1 0     -8.388490      0.000000     14.984428
+     2   1 0 1     -6.355315      0.000000    115.982611
+     2   0 2 0   -103.397507      0.000000    978.169134
+     2   0 1 1    -30.629666      0.000000    196.452906
+     2   0 0 2    -36.777827      0.000000    230.132942
 
                               NWChem Gradients Module
                               -----------------------
@@ -159877,42 +107575,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.130283   1.376898  -0.002768   -0.004385   0.016246  -0.004552
-   2 F       0.632990   5.172061   2.237650   -0.000307   0.000181  -0.000165
-   3 H       0.733291   2.226840   1.657895    0.003877  -0.003529   0.004970
-   4 H       0.775301   1.705565  -1.793006    0.001622   0.000463  -0.002928
-   5 H      -2.161238   1.308411  -0.060770   -0.003299  -0.001359  -0.000085
-   6 Cl      0.556977  -2.674006   0.315221    0.002492  -0.012002   0.002759
+   1 C      -0.650147   0.935228  -1.180147    0.382426   2.792524  -4.574895
+   2 F       1.602105   8.670717   4.171163    0.000234   0.000882   0.000552
+   3 H       0.198290   3.336067   0.588994    0.030159   0.076184   0.038833
+   4 H       0.764003   0.993915  -2.707183   -0.511755  -2.295176   0.700806
+   5 H      -3.010127  -0.028244  -2.310019   -0.080309  -0.029090  -0.054149
+   6 Cl      1.552352  -4.088515   1.751925    0.179244  -0.545324   3.888852
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.39   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     6
- neb: final energy  -595.64181159592033     
+ neb: final energy  -595.35330927898656     
  neb: running bead                     7
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.62757000    0.85774237   -1.24692222     2.000
+     2    1.94211730    9.88544552    4.94524337     1.720
+     3    0.34897689    3.72518198    0.90994173     1.300
+     4    0.76456486    0.97698451   -2.72427741     1.300
+     5   -3.31882877   -0.06289906   -2.79488649     1.300
+     6    2.01145299   -4.99990495    2.46677238     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     28,     0 )       0
+    2 (     32,     0 )       0
+    3 (     23,     0 )       0
+    4 (     12,     0 )       0
+    5 (     21,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      148
+ molecular surface =    153.064 angstrom**2
+ molecular volume  =     91.878 angstrom**3
+ G(cav/disp)       =      1.625 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -159921,2382 +107645,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.12404818    1.27842365   -0.00274887     2.000
-     2    0.99934075    5.03261110    2.79808948     1.720
-     3    0.70702837    2.31010235    1.62795146     1.300
-     4    0.75415844    1.68168087   -1.79520175     1.300
-     5   -2.15999245    1.29956763   -0.06760712     1.300
-     6    0.54295801   -2.52413152    0.33759057     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   165 )     165
-    2 (     28,   455 )     455
-    3 (      4,    23 )      23
-    4 (     11,   169 )     169
-    5 (     16,   162 )     162
-    6 (     28,   463 )     463
- number of -cosmo- surface points =      108
- molecular surface =     89.341 angstrom**2
- molecular volume  =     54.990 angstrom**3
- G(cav/disp)       =      1.307 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     350.2s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     350.2s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42388
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.915D+04 #integrals = 1.799D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6480487512  2.34D-02  7.17D-03    343.7
-                 2     -595.6481118969  1.67D-03  1.27D-03    343.7
-                 3     -595.6481135974  3.46D-04  2.82D-04    343.8
-                 4     -595.6481137621  7.35D-05  5.99D-05    343.9
-                 5     -595.6481140744  1.40D-05  1.10D-05    344.0
-                 6     -595.6481140720  1.46D-06  1.10D-06    344.1
-                 7     -595.6481141298  7.45D-07  4.08D-07    344.1
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6481141298
- (electrostatic) solvation energy =       595.6481141298 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.648114129832
-      One-electron energy =  -1006.381476974254
-      Two-electron energy =    321.090780225733
- Nuclear repulsion energy =     83.171287141562
-             COSMO energy =      6.471295477127
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0626
-    2  -25.8335
-    3  -11.2132
-    4  -10.4541
-    5   -7.9177
-    6   -7.9150
-    7   -7.9149
-    8   -1.2609
-    9   -1.0587
-   10   -0.9032
-   11   -0.5940
-   12   -0.5887
-   13   -0.4681
-   14   -0.4271
-   15   -0.4241
-   16   -0.3664
-   17   -0.3646
-   18   -0.3330
-   19    0.1592
-   20    0.3086
-   21    0.3488
-   22    0.4761
-   23    0.7333
-   24    0.8116
-   25    0.8149
-   26    0.8772
-   27    0.9627
-   28    0.9857
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.260887D+00
-              MO Center=  5.3D-01,  2.6D+00,  1.5D+00, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.819134  2 F  s                 10     -0.251983  2 F  s          
-    11      0.230081  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.058704D+00
-              MO Center=  2.0D-01, -8.6D-01,  1.2D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.513684  6 Cl s                 34      0.434376  6 Cl s          
-    26     -0.411896  6 Cl s                  6      0.288935  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.032498D-01
-              MO Center= -2.8D-02,  3.2D-01, -1.1D-02, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.590128  1 C  s                 34     -0.314745  6 Cl s          
-    30     -0.265777  6 Cl s                 26      0.223503  6 Cl s          
-     1     -0.188391  1 C  s                  2      0.189044  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-5.939951D-01
-              MO Center= -1.7D-01,  6.3D-01, -2.0D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.324980  1 C  px                 7      0.256746  1 C  px         
-    21      0.222015  4 H  s                 23     -0.217761  5 H  s          
-     5     -0.199833  1 C  pz                22      0.172516  4 H  s          
-    24     -0.169971  5 H  s                  9     -0.158813  1 C  pz         
-
- Vector   12  Occ=2.000000D+00  E=-5.887145D-01
-              MO Center=  7.5D-02,  8.9D-01,  3.0D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.315190  1 C  pz                 9      0.279665  1 C  pz         
-    19      0.228275  3 H  s                  3      0.181943  1 C  px         
-     7      0.160422  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.680854D-01
-              MO Center=  2.0D-01, -7.0D-01,  1.7D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.482863  6 Cl py                36      0.400651  6 Cl py         
-    28     -0.228487  6 Cl py                 8     -0.213901  1 C  py         
-     4     -0.192133  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.270966D-01
-              MO Center=  2.9D-01, -1.1D+00,  2.4D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.499239  6 Cl pz                37      0.465605  6 Cl pz         
-    31      0.277692  6 Cl px                35      0.258785  6 Cl px         
-    29     -0.232544  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.241451D-01
-              MO Center=  2.6D-01, -1.2D+00,  1.6D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.503540  6 Cl px                35      0.471171  6 Cl px         
-    33     -0.282373  6 Cl pz                37     -0.264214  6 Cl pz         
-    27     -0.234390  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.663640D-01
-              MO Center=  5.3D-01,  2.7D+00,  1.5D+00, r^2= 4.5D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.572906  2 F  px                12      0.457038  2 F  px         
-    18     -0.283865  2 F  pz                14     -0.227002  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.646348D-01
-              MO Center=  5.3D-01,  2.6D+00,  1.5D+00, r^2= 5.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.503723  2 F  pz                14      0.398295  2 F  pz         
-    16      0.277469  2 F  px                17     -0.273887  2 F  py         
-    13     -0.225959  2 F  py                12      0.220190  2 F  px         
-
- Vector   18  Occ=2.000000D+00  E=-3.330163D-01
-              MO Center=  4.5D-01,  2.1D+00,  1.2D+00, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.499671  2 F  py                13      0.405831  2 F  py         
-     6      0.311833  1 C  s                 18      0.252682  2 F  pz         
-     9      0.238928  1 C  pz                20     -0.229962  3 H  s          
-    14      0.204559  2 F  pz                 5      0.154925  1 C  pz         
-    36     -0.152190  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 1.591590D-01
-              MO Center=  4.4D-02,  4.8D-02,  5.3D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.855346  1 C  py                36      0.668843  6 Cl py         
-     6     -0.614030  1 C  s                  4      0.372143  1 C  py         
-    34      0.363333  6 Cl s                 32      0.292933  6 Cl py         
-    30      0.156487  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.085598D-01
-              MO Center= -3.7D-01,  7.8D-01, -4.6D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.989505  1 C  s                 24     -1.367969  5 H  s          
-    22     -1.344306  4 H  s                  9     -0.603315  1 C  pz         
-     7     -0.404407  1 C  px                 8      0.249807  1 C  py         
-    20     -0.239125  3 H  s                 30      0.162528  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.488421D-01
-              MO Center= -3.4D-01,  7.8D-01, -4.8D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.523184  4 H  s                 24     -1.498248  5 H  s          
-     7     -1.234681  1 C  px                 9      0.741959  1 C  pz         
-     3     -0.247394  1 C  px                 8     -0.166032  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.760542D-01
-              MO Center=  3.8D-01,  1.1D+00,  8.5D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.208467  3 H  s                  9     -1.119281  1 C  pz         
-     6     -0.974401  1 C  s                  7     -0.589094  1 C  px         
-     8     -0.571338  1 C  py                15     -0.394924  2 F  s          
-    17      0.342345  2 F  py                24     -0.320840  5 H  s          
-    22     -0.317077  4 H  s                  5     -0.198637  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.332634D-01
-              MO Center=  3.5D-01, -1.7D+00,  2.1D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.699927  6 Cl s                 34     -1.680701  6 Cl s          
-    32     -0.498126  6 Cl py                26     -0.384979  6 Cl s          
-    36      0.334024  6 Cl py                 8     -0.211569  1 C  py         
-    28      0.150307  6 Cl py         
-
- Vector   24  Occ=0.000000D+00  E= 8.116017D-01
-              MO Center=  2.7D-01, -1.1D+00,  2.0D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.020253  6 Cl pz                37     -0.931173  6 Cl pz         
-    31      0.490560  6 Cl px                35     -0.442331  6 Cl px         
-    29     -0.295275  6 Cl pz                36     -0.261088  6 Cl py         
-     9     -0.252095  1 C  pz                19      0.240016  3 H  s          
-    32      0.235228  6 Cl py                 5      0.195889  1 C  pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.148538D-01
-              MO Center=  2.5D-01, -1.1D+00,  1.6D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.020630  6 Cl px                35     -0.933179  6 Cl px         
-    33     -0.522848  6 Cl pz                37      0.478896  6 Cl pz         
-     7     -0.295538  1 C  px                27     -0.295219  6 Cl px         
-    23     -0.209145  5 H  s                 21      0.201378  4 H  s          
-     3      0.184560  1 C  px                 9      0.157803  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.772121D-01
-              MO Center=  1.5D-01, -7.4D-01,  8.5D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.481458  6 Cl py                34      1.236295  6 Cl s          
-    32     -1.014117  6 Cl py                 8      0.948720  1 C  py         
-    30     -0.852737  6 Cl s                  4     -0.303008  1 C  py         
-    35     -0.304102  6 Cl px                 6     -0.294006  1 C  s          
-    28      0.279888  6 Cl py                31      0.224438  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.626989D-01
-              MO Center=  7.0D-02,  3.9D-01,  1.6D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.261568  1 C  px                 9     -0.708591  1 C  pz         
-     3     -0.653578  1 C  px                35     -0.559837  6 Cl px         
-    23      0.475125  5 H  s                 21     -0.457136  4 H  s          
-    31      0.381166  6 Cl px                 5      0.365866  1 C  pz         
-    37      0.318753  6 Cl pz                33     -0.218173  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.857132D-01
-              MO Center= -1.0D-01,  2.9D-01, -1.3D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.287961  1 C  pz                 5     -0.710689  1 C  pz         
-     7      0.704057  1 C  px                37     -0.567385  6 Cl pz         
-     3     -0.410364  1 C  px                19     -0.404063  3 H  s          
-    33      0.381689  6 Cl pz                21      0.320117  4 H  s          
-    35     -0.319776  6 Cl px                23      0.298675  5 H  s          
-
-
- center of mass
- --------------
- x =   0.51861523 y =   0.40613317 z =   0.93773033
-
- moments of inertia (a.u.)
- ------------------
-         820.121137672234         -31.284720444406         -25.929045986662
-         -31.284720444406         114.677187268104        -212.074138101968
-         -25.929045986662        -212.074138101968         738.824281221904
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.65   1.99  0.38  1.48  1.23  1.57
-    2 F    9     9.81   1.98  0.42  2.47  1.57  3.36
-    3 H    1     0.63   0.40  0.23
-    4 H    1     0.74   0.47  0.27
-    5 H    1     0.74   0.47  0.27
-    6 Cl  17    17.43   2.00  1.96  5.91  1.09  2.96  0.91  2.60
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.187404      0.000000     16.781258
-     1   0 1 0     -2.242845      0.000000     15.345157
-     1   0 0 1     -2.516454      0.000000     30.670494
-
-     2   2 0 0    -20.404380      0.000000     19.826334
-     2   1 1 0     -3.461426      0.000000     21.108173
-     2   1 0 1     -2.519856      0.000000     28.227479
-     2   0 2 0    -43.345402      0.000000    355.915351
-     2   0 1 1    -11.233516      0.000000    112.882007
-     2   0 0 2    -26.086962      0.000000     78.278780
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.124048   1.278424  -0.002749   -0.002837   0.008645  -0.003353
-   2 F       0.999341   5.032611   2.798089   -0.001410   0.003537  -0.002240
-   3 H       0.707028   2.310102   1.627951    0.004235  -0.004851   0.005472
-   4 H       0.754158   1.681681  -1.795202    0.002102   0.002096  -0.001432
-   5 H      -2.159992   1.299568  -0.067607   -0.002921   0.000529   0.001292
-   6 Cl      0.542958  -2.524132   0.337591    0.000832  -0.009956   0.000262
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.40   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.40   |
-                 ----------------------------------------
- neb: finished bead                     7
- neb: final energy  -595.64811412983215     
- neb: running bead                     8
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.12264066    1.26390138   -0.00112551     2.000
-     2    1.39374008    4.80557295    3.38409480     1.720
-     3    0.69848001    2.32212760    1.61809813     1.300
-     4    0.74261360    1.67936067   -1.79545997     1.300
-     5   -2.15565976    1.29871787   -0.07956065     1.300
-     6    0.56511203   -2.41778154    0.39075530     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   182 )     182
-    2 (     29,   475 )     475
-    3 (      2,     6 )       6
-    4 (     11,   169 )     169
-    5 (     16,   162 )     162
-    6 (     28,   463 )     463
- number of -cosmo- surface points =      107
- molecular surface =     91.274 angstrom**2
- molecular volume  =     56.301 angstrom**3
- G(cav/disp)       =      1.316 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     351.3s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     351.3s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 107
-rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 107
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42386
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.867D+04 #integrals = 1.797D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6519998267  9.93D-03  3.68D-03    344.8
-                 2     -595.6520118197  5.28D-04  4.37D-04    344.8
-                 3     -595.6520119563  1.06D-04  8.87D-05    344.9
-                 4     -595.6520120028  2.03D-05  1.69D-05    345.0
-                 5     -595.6520120428  1.65D-06  1.33D-06    345.1
-                 6     -595.6520121182  7.64D-07  3.36D-07    345.1
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6520121182
- (electrostatic) solvation energy =       595.6520121182 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.652012118200
-      One-electron energy =  -1006.648602026931
-      Two-electron energy =    321.181864580722
- Nuclear repulsion energy =     83.337509688794
-             COSMO energy =      6.477215639215
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0706
-    2  -25.8250
-    3  -11.2112
-    4  -10.4629
-    5   -7.9266
-    6   -7.9236
-    7   -7.9235
-    8   -1.2510
-    9   -1.0733
-   10   -0.9029
-   11   -0.5950
-   12   -0.5886
-   13   -0.4787
-   14   -0.4314
-   15   -0.4289
-   16   -0.3587
-   17   -0.3583
-   18   -0.3323
-   19    0.1664
-   20    0.3102
-   21    0.3473
-   22    0.4858
-   23    0.7322
-   24    0.8101
-   25    0.8124
-   26    0.8688
-   27    0.9595
-   28    0.9854
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.250990D+00
-              MO Center=  7.3D-01,  2.5D+00,  1.8D+00, r^2= 3.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.821093  2 F  s                 10     -0.252399  2 F  s          
-    11      0.230288  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.073295D+00
-              MO Center=  2.0D-01, -7.9D-01,  1.4D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.512380  6 Cl s                 34      0.421910  6 Cl s          
-    26     -0.409100  6 Cl s                  6      0.300607  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.028737D-01
-              MO Center= -2.1D-02,  3.0D-01, -2.8D-03, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.594777  1 C  s                 34     -0.323787  6 Cl s          
-    30     -0.274400  6 Cl s                 26      0.228868  6 Cl s          
-     1     -0.187064  1 C  s                  2      0.184310  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-5.949679D-01
-              MO Center= -1.7D-01,  5.9D-01, -1.9D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.325083  1 C  px                 7      0.261508  1 C  px         
-    21      0.216371  4 H  s                 23     -0.216410  5 H  s          
-     5     -0.191692  1 C  pz                22      0.166716  4 H  s          
-    24     -0.167288  5 H  s                  9     -0.154562  1 C  pz         
-
- Vector   12  Occ=2.000000D+00  E=-5.886196D-01
-              MO Center=  8.5D-02,  8.0D-01,  2.8D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.318339  1 C  pz                 9      0.286822  1 C  pz         
-    19      0.226883  3 H  s                  3      0.174746  1 C  px         
-     7      0.156542  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.786812D-01
-              MO Center=  2.0D-01, -7.0D-01,  1.7D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.485350  6 Cl py                36      0.385397  6 Cl py         
-    28     -0.229039  6 Cl py                 8     -0.225831  1 C  py         
-     4     -0.212084  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.314307D-01
-              MO Center=  3.1D-01, -1.0D+00,  2.7D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.499913  6 Cl pz                37      0.461184  6 Cl pz         
-    31      0.273892  6 Cl px                35      0.252440  6 Cl px         
-    29     -0.232126  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.288638D-01
-              MO Center=  2.6D-01, -1.1D+00,  1.7D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.503651  6 Cl px                35      0.466251  6 Cl px         
-    33     -0.282407  6 Cl pz                37     -0.261463  6 Cl pz         
-    27     -0.233740  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.587300D-01
-              MO Center=  7.4D-01,  2.5D+00,  1.8D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.582793  2 F  px                12      0.464071  2 F  px         
-    18     -0.270416  2 F  pz                14     -0.215814  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.582780D-01
-              MO Center=  7.4D-01,  2.5D+00,  1.8D+00, r^2= 4.7D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.452529  2 F  pz                17     -0.392708  2 F  py         
-    14      0.357828  2 F  pz                13     -0.316089  2 F  py         
-    16      0.231017  2 F  px                12      0.182864  2 F  px         
-
- Vector   18  Occ=2.000000D+00  E=-3.322518D-01
-              MO Center=  6.3D-01,  2.2D+00,  1.5D+00, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.444400  2 F  py                13      0.363815  2 F  py         
-    18      0.331282  2 F  pz                 6      0.323201  1 C  s          
-    20     -0.282711  3 H  s                 14      0.271566  2 F  pz         
-     9      0.237180  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.664262D-01
-              MO Center=  6.0D-02, -2.0D-02,  6.5D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.879070  1 C  py                36      0.738151  6 Cl py         
-     6     -0.729441  1 C  s                 34      0.435306  6 Cl s          
-     4      0.352602  1 C  py                32      0.300346  6 Cl py         
-    30      0.153291  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.102370D-01
-              MO Center= -3.7D-01,  7.7D-01, -4.7D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.960310  1 C  s                 24     -1.377580  5 H  s          
-    22     -1.356685  4 H  s                  9     -0.642159  1 C  pz         
-     7     -0.426502  1 C  px                 8      0.263029  1 C  py         
-    20     -0.184490  3 H  s                 30      0.173050  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.473328D-01
-              MO Center= -3.4D-01,  7.7D-01, -4.7D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.519478  4 H  s                 24     -1.499150  5 H  s          
-     7     -1.237335  1 C  px                 9      0.740506  1 C  pz         
-     3     -0.245233  1 C  px                 8     -0.166691  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.857838D-01
-              MO Center=  3.6D-01,  1.1D+00,  8.2D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.148404  3 H  s                  9     -1.095348  1 C  pz         
-     6     -0.969512  1 C  s                  7     -0.574888  1 C  px         
-     8     -0.571704  1 C  py                15     -0.362619  2 F  s          
-    24     -0.295365  5 H  s                 17      0.293634  2 F  py         
-    22     -0.292197  4 H  s                  5     -0.202719  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.322050D-01
-              MO Center=  3.7D-01, -1.6D+00,  2.5D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34     -1.705050  6 Cl s                 30      1.696227  6 Cl s          
-    32     -0.507564  6 Cl py                26     -0.380741  6 Cl s          
-    36      0.316516  6 Cl py                 8     -0.250524  1 C  py         
-    28      0.153520  6 Cl py         
-
- Vector   24  Occ=0.000000D+00  E= 8.101119D-01
-              MO Center=  2.8D-01, -1.1D+00,  2.3D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.036711  6 Cl pz                37     -0.953141  6 Cl pz         
-    31      0.465495  6 Cl px                35     -0.421720  6 Cl px         
-    36     -0.301487  6 Cl py                29     -0.299288  6 Cl pz         
-    32      0.270805  6 Cl py                19      0.227641  3 H  s          
-     9     -0.214386  1 C  pz                 5      0.174257  1 C  pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.124281D-01
-              MO Center=  2.7D-01, -1.1D+00,  1.8D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.038943  6 Cl px                35     -0.956608  6 Cl px         
-    33     -0.505093  6 Cl pz                37      0.466110  6 Cl pz         
-    27     -0.299838  6 Cl px                 7     -0.258879  1 C  px         
-    23     -0.201383  5 H  s                 21      0.189561  4 H  s          
-     3      0.170317  1 C  px                32      0.155252  6 Cl py         
-
- Vector   26  Occ=0.000000D+00  E= 8.688272D-01
-              MO Center=  1.8D-01, -7.5D-01,  1.2D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.516578  6 Cl py                34      1.319723  6 Cl s          
-    32     -1.002184  6 Cl py                 8      0.991704  1 C  py         
-    30     -0.877439  6 Cl s                 35     -0.345389  6 Cl px         
-     6     -0.336386  1 C  s                  4     -0.305069  1 C  py         
-    28      0.277291  6 Cl py                31      0.247196  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.594747D-01
-              MO Center=  6.2D-02,  4.2D-01,  1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.258808  1 C  px                 9     -0.725549  1 C  pz         
-     3     -0.654097  1 C  px                35     -0.550540  6 Cl px         
-    23      0.478346  5 H  s                 21     -0.466609  4 H  s          
-     5      0.375774  1 C  pz                31      0.352928  6 Cl px         
-    37      0.321601  6 Cl pz                33     -0.207439  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.853871D-01
-              MO Center= -1.1D-01,  3.4D-01, -1.4D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.307628  1 C  pz                 7      0.735745  1 C  px         
-     5     -0.718265  1 C  pz                37     -0.544308  6 Cl pz         
-     3     -0.421358  1 C  px                19     -0.400933  3 H  s          
-    33      0.340389  6 Cl pz                21      0.326290  4 H  s          
-    23      0.315400  5 H  s                 35     -0.306338  6 Cl px         
-
-
- center of mass
- --------------
- x =   0.63846704 y =   0.39512056 z =   1.12600949
-
- moments of inertia (a.u.)
- ------------------
-         802.863369448036         -60.272973637105         -47.699698610933
-         -60.272973637105         167.191560755717        -245.856728699864
-         -47.699698610933        -245.856728699864         687.391366525317
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.70   1.99  0.37  1.50  1.25  1.60
-    2 F    9     9.81   1.98  0.42  2.47  1.57  3.36
-    3 H    1     0.65   0.40  0.24
-    4 H    1     0.74   0.47  0.27
-    5 H    1     0.74   0.47  0.27
-    6 Cl  17    17.36   2.00  1.96  5.91  1.10  2.97  0.90  2.52
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.518922      0.000000     20.700155
-     1   0 1 0     -2.387522      0.000000     15.031485
-     1   0 0 1     -3.078305      0.000000     36.836018
-
-     2   2 0 0    -21.177056      0.000000     28.688043
-     2   1 1 0     -5.029245      0.000000     36.191528
-     2   1 0 1     -4.205522      0.000000     46.172096
-     2   0 2 0    -41.279605      0.000000    326.702008
-     2   0 1 1    -13.312136      0.000000    130.932037
-     2   0 0 2    -29.261076      0.000000    111.512859
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.122641   1.263901  -0.001126   -0.001311   0.001513  -0.002086
-   2 F       1.393740   4.805573   3.384095   -0.000240   0.006409   0.000553
-   3 H       0.698480   2.322128   1.618098    0.002430  -0.003945   0.002875
-   4 H       0.742614   1.679361  -1.795460    0.001385   0.001406  -0.000801
-   5 H      -2.155660   1.298718  -0.079561   -0.001562   0.000193   0.000997
-   6 Cl      0.565112  -2.417782   0.390755   -0.000702  -0.005576  -0.001537
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.39   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     8
- neb: final energy  -595.65201211819965     
- neb: running bead                     9
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.12573652    1.28016640   -0.00241114     2.000
-     2    1.79339446    4.54402368    3.99317895     1.720
-     3    0.68839375    2.31649536    1.60474924     1.300
-     4    0.73085401    1.67928724   -1.80202806     1.300
-     5   -2.15624673    1.30460571   -0.09233800     1.300
-     6    0.62314393   -2.32351525    0.48327731     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   190 )     190
-    2 (     29,   492 )     492
-    3 (      0,     0 )       0
-    4 (     11,   168 )     168
-    5 (     16,   159 )     159
-    6 (     28,   459 )     459
- number of -cosmo- surface points =      104
- molecular surface =     92.228 angstrom**2
- molecular volume  =     56.917 angstrom**3
- G(cav/disp)       =      1.321 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     352.3s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     352.3s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 107 long, buffer is 104
-rtdb_seq_get: "cosmo:qrawe" is 107 long, buffer is 104
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42386
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.818D+04 #integrals = 1.773D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6525396104  4.43D-03  2.18D-03    345.8
-                 2     -595.6525422273  1.44D-04  1.18D-04    345.8
-                 3     -595.6525420414  2.49D-05  1.90D-05    345.9
-                 4     -595.6525423061  1.20D-06  1.02D-06    346.0
-                 5     -595.6525424117  9.11D-07  4.69D-07    346.1
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6525424117
- (electrostatic) solvation energy =       595.6525424117 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.652542411683
-      One-electron energy =  -1005.619582775121
-      Two-electron energy =    320.639362386968
- Nuclear repulsion energy =     82.860134686500
-             COSMO energy =      6.467543289970
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0760
-    2  -25.8133
-    3  -11.2176
-    4  -10.4688
-    5   -7.9325
-    6   -7.9292
-    7   -7.9292
-    8   -1.2382
-    9   -1.0835
-   10   -0.9076
-   11   -0.6001
-   12   -0.5961
-   13   -0.4857
-   14   -0.4338
-   15   -0.4325
-   16   -0.3484
-   17   -0.3483
-   18   -0.3295
-   19    0.1671
-   20    0.3094
-   21    0.3440
-   22    0.4645
-   23    0.7305
-   24    0.8091
-   25    0.8097
-   26    0.8642
-   27    0.9541
-   28    0.9783
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.238248D+00
-              MO Center=  9.5D-01,  2.4D+00,  2.1D+00, r^2= 3.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.826027  2 F  s                 10     -0.253039  2 F  s          
-    11      0.230067  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.083540D+00
-              MO Center=  2.2D-01, -7.2D-01,  1.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.508733  6 Cl s                 34      0.410746  6 Cl s          
-    26     -0.404954  6 Cl s                  6      0.313062  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.076096D-01
-              MO Center= -5.9D-03,  2.8D-01,  1.6D-02, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.591585  1 C  s                 34     -0.333174  6 Cl s          
-    30     -0.284849  6 Cl s                 26      0.236291  6 Cl s          
-     1     -0.185511  1 C  s                  2      0.182561  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.000597D-01
-              MO Center= -1.5D-01,  5.9D-01, -1.9D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.319556  1 C  px                 7      0.259451  1 C  px         
-    21      0.218399  4 H  s                 23     -0.210802  5 H  s          
-     5     -0.203016  1 C  pz                 9     -0.166300  1 C  pz         
-    22      0.163587  4 H  s                 24     -0.158658  5 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-5.960831D-01
-              MO Center=  5.7D-02,  7.4D-01,  2.4D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.316867  1 C  pz                 9      0.282503  1 C  pz         
-    19      0.230502  3 H  s                  3      0.188629  1 C  px         
-     7      0.166862  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.857390D-01
-              MO Center=  2.2D-01, -6.7D-01,  1.9D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.480922  6 Cl py                36      0.370535  6 Cl py         
-     8     -0.237040  1 C  py                 4     -0.226254  1 C  py         
-    28     -0.226577  6 Cl py         
-
- Vector   14  Occ=2.000000D+00  E=-4.338316D-01
-              MO Center=  3.3D-01, -1.0D+00,  3.0D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.497443  6 Cl pz                37      0.456207  6 Cl pz         
-    31      0.275109  6 Cl px                35      0.252247  6 Cl px         
-    29     -0.230493  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.325121D-01
-              MO Center=  2.9D-01, -1.1D+00,  2.2D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.500294  6 Cl px                35      0.459855  6 Cl px         
-    33     -0.289654  6 Cl pz                37     -0.266237  6 Cl pz         
-    27     -0.231762  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.484121D-01
-              MO Center=  9.5D-01,  2.4D+00,  2.1D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.584922  2 F  px                12      0.464728  2 F  px         
-    18     -0.270047  2 F  pz                14     -0.214737  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.483004D-01
-              MO Center=  9.5D-01,  2.4D+00,  2.1D+00, r^2= 4.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.493062  2 F  py                13      0.392533  2 F  py         
-    18     -0.375795  2 F  pz                14     -0.297816  2 F  pz         
-    16     -0.174720  2 F  px         
-
- Vector   18  Occ=2.000000D+00  E=-3.294722D-01
-              MO Center=  8.6D-01,  2.2D+00,  1.9D+00, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.408987  2 F  pz                17      0.375579  2 F  py         
-    14      0.334040  2 F  pz                20     -0.319061  3 H  s          
-     6      0.309581  1 C  s                 13      0.306279  2 F  py         
-     9      0.212700  1 C  pz                16      0.188002  2 F  px         
-    12      0.153626  2 F  px         
-
- Vector   19  Occ=0.000000D+00  E= 1.671452D-01
-              MO Center=  7.7D-02, -3.5D-02,  8.6D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.882006  1 C  py                 6     -0.798857  1 C  s          
-    36      0.768536  6 Cl py                34      0.473833  6 Cl s          
-     4      0.342244  1 C  py                32      0.303478  6 Cl py         
-     7     -0.162044  1 C  px                35     -0.158819  6 Cl px         
-
- Vector   20  Occ=0.000000D+00  E= 3.093994D-01
-              MO Center= -3.7D-01,  7.8D-01, -4.8D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.957209  1 C  s                 24     -1.376818  5 H  s          
-    22     -1.359973  4 H  s                  9     -0.648368  1 C  pz         
-     7     -0.427676  1 C  px                 8      0.262634  1 C  py         
-    20     -0.181550  3 H  s                 30      0.178048  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.440116D-01
-              MO Center= -3.5D-01,  7.7D-01, -4.8D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.516665  4 H  s                 24     -1.501159  5 H  s          
-     7     -1.238093  1 C  px                 9      0.738560  1 C  pz         
-     3     -0.244309  1 C  px                 8     -0.162909  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.644704D-01
-              MO Center=  3.5D-01,  1.2D+00,  8.1D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.065538  3 H  s                  9     -1.087709  1 C  pz         
-     6     -0.923885  1 C  s                  7     -0.571676  1 C  px         
-     8     -0.538198  1 C  py                22     -0.315814  4 H  s          
-    24     -0.314585  5 H  s                 15     -0.271805  2 F  s          
-     5     -0.210147  1 C  pz                18      0.210302  2 F  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.304646D-01
-              MO Center=  4.0D-01, -1.6D+00,  3.1D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34     -1.718375  6 Cl s                 30      1.696208  6 Cl s          
-    32     -0.505229  6 Cl py                26     -0.379217  6 Cl s          
-    36      0.303975  6 Cl py                 8     -0.263169  1 C  py         
-    28      0.152930  6 Cl py         
-
- Vector   24  Occ=0.000000D+00  E= 8.090711D-01
-              MO Center=  3.1D-01, -1.0D+00,  2.6D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.991371  6 Cl pz                37     -0.914539  6 Cl pz         
-    31      0.544949  6 Cl px                35     -0.497264  6 Cl px         
-    36     -0.331667  6 Cl py                32      0.313091  6 Cl py         
-    29     -0.285792  6 Cl pz                19      0.219158  3 H  s          
-     9     -0.202877  1 C  pz                27     -0.157186  6 Cl px         
-
- Vector   25  Occ=0.000000D+00  E= 8.097114D-01
-              MO Center=  2.9D-01, -1.0D+00,  2.3D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.997304  6 Cl px                35     -0.921084  6 Cl px         
-    33     -0.590060  6 Cl pz                37      0.545463  6 Cl pz         
-    27     -0.287541  6 Cl px                 7     -0.243509  1 C  px         
-    21      0.195635  4 H  s                 23     -0.194652  5 H  s          
-    29      0.170118  6 Cl pz                 3      0.162023  1 C  px         
-
- Vector   26  Occ=0.000000D+00  E= 8.642102D-01
-              MO Center=  2.1D-01, -7.3D-01,  1.7D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.524217  6 Cl py                34      1.349454  6 Cl s          
-     8      1.000306  1 C  py                32     -0.995205  6 Cl py         
-    30     -0.880561  6 Cl s                 35     -0.372370  6 Cl px         
-     6     -0.354717  1 C  s                  4     -0.304575  1 C  py         
-    37     -0.288860  6 Cl pz                28      0.275986  6 Cl py         
-
- Vector   27  Occ=0.000000D+00  E= 9.540954D-01
-              MO Center=  6.6D-02,  4.4D-01,  1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.262215  1 C  px                 9     -0.727045  1 C  pz         
-     3     -0.655271  1 C  px                35     -0.556699  6 Cl px         
-    23      0.475713  5 H  s                 21     -0.467589  4 H  s          
-     5      0.376481  1 C  pz                31      0.349225  6 Cl px         
-    37      0.322152  6 Cl pz                33     -0.202211  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.783061D-01
-              MO Center= -1.0D-01,  3.6D-01, -1.3D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.347563  1 C  pz                 7      0.746593  1 C  px         
-     5     -0.716426  1 C  pz                37     -0.536675  6 Cl pz         
-    19     -0.438950  3 H  s                  3     -0.407631  1 C  px         
-    33      0.321544  6 Cl pz                21      0.313870  4 H  s          
-    23      0.302476  5 H  s                 35     -0.293439  6 Cl px         
-
-
- center of mass
- --------------
- x =   0.77707036 y =   0.37370797 z =   1.33993150
-
- moments of inertia (a.u.)
- ------------------
-         794.180789622931         -82.234121229240         -74.740734586140
-         -82.234121229240         232.030191956268        -271.452868951552
-         -74.740734586140        -271.452868951552         639.980066315877
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.71   1.99  0.37  1.51  1.24  1.60
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.38
-    3 H    1     0.68   0.42  0.26
-    4 H    1     0.73   0.47  0.26
-    5 H    1     0.73   0.47  0.26
-    6 Cl  17    17.31   2.00  1.96  5.91  1.10  2.97  0.89  2.48
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.923829      0.000000     25.242579
-     1   0 1 0     -2.427542      0.000000     14.377841
-     1   0 0 1     -3.748271      0.000000     43.850241
-
-     2   2 0 0    -22.257251      0.000000     41.299907
-     2   1 1 0     -6.476876      0.000000     47.772148
-     2   1 0 1     -6.451518      0.000000     69.560280
-     2   0 2 0    -39.318185      0.000000    297.332762
-     2   0 1 1    -15.315500      0.000000    144.768847
-     2   0 0 2    -33.354892      0.000000    153.310858
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.125737   1.280166  -0.002411   -0.001074  -0.001437  -0.002410
-   2 F       1.793394   4.544024   3.993179    0.002446   0.007448   0.006329
-   3 H       0.688394   2.316495   1.604749    0.000271  -0.002791  -0.000691
-   4 H       0.730854   1.679287  -1.802028    0.000282  -0.000064  -0.001129
-   5 H      -2.156247   1.304606  -0.092338   -0.001087  -0.000258  -0.000224
-   6 Cl      0.623144  -2.323515   0.483277   -0.000838  -0.002897  -0.001875
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     9
- neb: final energy  -595.65254241168316     
- neb: sum0a,sum0b,sum0,sum0_old=   1.2313809398950659E-002   9.8081706282245572E-003   9.8081706282245572E-003   1.2313809398950659E-002                    1 T  0.10000000000000002     
- neb: imax,Gmax=                  114   2.6778707861233434E-002
-
- neb: Path Energy #                    7
- neb: ----------------------------
- neb:                     1  -595.76264208007558     
- neb:                     2  -595.75951570111670     
- neb:                     3  -595.74075642396247     
- neb:                     4  -595.68834555616502     
- neb:                     5  -595.64442145869509     
- neb:                     6  -595.64181159592033     
- neb:                     7  -595.64811412983215     
- neb:                     8  -595.65201211819965     
- neb:                     9  -595.65254241168316     
- neb:                    10  -595.64653344787507     
-
-
- XYZ FILE for bead_list:bead_list                                         
- ------------------------------------------
-                    6
- energy=  -595.76264208007558     
-C          -0.129967    1.217025    0.011417
-F          -0.349175    2.621331   -0.010145
-H           0.429645    0.964579    0.895286
-H           0.422060    0.933614   -0.867230
-H          -1.081276    0.715716    0.024032
-Cl          0.244232   -1.971061   -0.001723
-                    6
- energy=  -595.75951570111670     
-C          -0.124263    1.213328    0.023937
-F          -0.229362    2.626377    0.188307
-H           0.434083    0.922835    0.888263
-H           0.406813    0.945730   -0.883000
-H          -1.092700    0.733659   -0.003126
-Cl          0.314146   -1.806806    0.160437
-                    6
- energy=  -595.74075642396247     
-C          -0.109184    1.187015    0.038911
-F          -0.073781    2.623422    0.461386
-H           0.434865    0.901604    0.891436
-H           0.397805    0.956256   -0.904400
-H          -1.111043    0.742830   -0.015445
-Cl          0.328354   -1.675996    0.186501
-                    6
- energy=  -595.68834555616502     
-C          -0.098404    1.059284    0.027272
-F           0.069238    2.667587    0.714535
-H           0.435543    0.972971    0.910405
-H           0.409282    0.935898   -0.926316
-H          -1.130544    0.721943   -0.018792
-Cl          0.317341   -1.596237    0.179096
-                    6
- energy=  -595.64442145869509     
-C          -0.085414    0.879936    0.006235
-F           0.188745    2.728431    0.933693
-H           0.416670    1.079063    0.902582
-H           0.413824    0.917580   -0.943378
-H          -1.143831    0.704064   -0.025790
-Cl          0.306196   -1.518231    0.172320
-                    6
- energy=  -595.64181159592033     
-C          -0.068943    0.728623   -0.001465
-F           0.334964    2.736936    1.184113
-H           0.388041    1.178393    0.877320
-H           0.410272    0.902546   -0.948817
-H          -1.143677    0.692381   -0.032158
-Cl          0.294740   -1.415023    0.166808
-                    6
- energy=  -595.64811412983215     
-C          -0.065643    0.676512   -0.001455
-F           0.528828    2.663142    1.480685
-H           0.374143    1.222453    0.861474
-H           0.399083    0.889907   -0.949979
-H          -1.143018    0.687701   -0.035776
-Cl          0.287321   -1.335712    0.178645
-                    6
- energy=  -595.65201211819965     
-C          -0.064899    0.668828   -0.000596
-F           0.737535    2.542999    1.790785
-H           0.369620    1.228817    0.856260
-H           0.392974    0.888679   -0.950116
-H          -1.140726    0.687252   -0.042102
-Cl          0.299044   -1.279434    0.206779
-                    6
- energy=  -595.65254241168316     
-C          -0.066537    0.677435   -0.001276
-F           0.949023    2.404593    2.113098
-H           0.364282    1.225836    0.849196
-H           0.386751    0.888640   -0.953592
-H          -1.141036    0.690367   -0.048863
-Cl          0.329753   -1.229551    0.255739
-                    6
- energy=  -595.64653344787507     
-C          -0.070309    0.672750   -0.008802
-F           1.170357    2.324796    2.451155
-H           0.361034    1.219690    0.837745
-H           0.388108    0.888905   -0.955178
-H          -1.143740    0.692089   -0.050320
-Cl          0.362171   -1.189840    0.319491
-
-      
-     NEB Method
-     algorithm      =         3 (QN Fixed Point - Damped Verlet)
-     maxiter        =        10
-     nbeads         =        10
-     nhist          =        10
-     natoms         =         6
-     stepsize       = 0.100E+00
-     trust          = 0.100E+00
-     kbeads         = 0.100E+01
-     Gmax tolerance = 0.450E-03
-     Grms tolerance = 0.300E-03
-     Xmax tolerance = 0.180E-03
-     Xrms tolerance = 0.120E-03
-      
-
-     Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
-     ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb    7    -595.678851    -595.644421    -595.762642    -595.641812  0.02678  0.00738  0.00606  0.01405    353.3
-                                                                    
-
- it,converged=                    7 F
- neb: iteration #                    8
- neb: using fixed point
- neb: |<s|s>|,<g|s>=   7.9648817668975150E-002   7.7602652943220496E-002
- neb: taking fixed point step, running internal beads
- neb: running bead                     2
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.23208716    2.29332657    0.05023140     2.000
-     2   -0.43235433    4.96316556    0.35835014     1.720
-     3    0.82279923    1.73177465    1.67960563     1.300
-     4    0.76881935    1.79580432   -1.66579850     1.300
-     5   -2.06419493    1.39419365   -0.00338446     1.300
-     6    0.59536687   -3.41349939    0.30508408     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   172 )     172
-    2 (     22,   358 )     358
-    3 (     10,   129 )     129
-    4 (     11,   149 )     149
-    5 (     14,   140 )     140
-    6 (     28,   508 )     508
- number of -cosmo- surface points =      105
- molecular surface =     90.093 angstrom**2
- molecular volume  =     55.583 angstrom**3
- G(cav/disp)       =      1.310 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     353.3s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     353.3s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42386
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.820D+04 #integrals = 1.681D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7596168721  9.20D-03  3.01D-03    346.7
-                 2     -595.7596220648  2.86D-04  1.08D-04    346.8
-                 3     -595.7596224987  4.22D-05  1.76D-05    346.9
-                 4     -595.7596224827  4.25D-06  1.84D-06    347.0
-                 5     -595.7596223476  5.24D-07  2.34D-07    347.0
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7596223476
- (electrostatic) solvation energy =       595.7596223476 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.759622347558
-      One-electron energy =  -1003.268656659092
-      Two-electron energy =    319.059673712487
- Nuclear repulsion energy =     81.893217986358
-             COSMO energy =      6.556142612688
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9722
-    2  -26.1079
-    3  -11.2217
-    4  -10.3612
-    5   -7.8240
-    6   -7.8240
-    7   -7.8240
-    8   -1.5356
-    9   -0.9477
-   10   -0.9253
-   11   -0.6621
-   12   -0.6545
-   13   -0.6204
-   14   -0.5063
-   15   -0.5040
-   16   -0.3625
-   17   -0.3624
-   18   -0.3590
-   19    0.3025
-   20    0.3488
-   21    0.3644
-   22    0.3825
-   23    0.7441
-   24    0.8671
-   25    0.8729
-   26    0.8829
-   27    0.9561
-   28    0.9592
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    9  Occ=2.000000D+00  E=-9.476590D-01
-              MO Center=  1.9D-01, -9.0D-01,  1.3D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.466952  6 Cl s                 30      0.463376  6 Cl s          
-    26     -0.387615  6 Cl s                  6      0.301764  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.252695D-01
-              MO Center=  8.3D-03,  3.7D-01,  7.8D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.485757  1 C  s                 34     -0.319106  6 Cl s          
-    30     -0.303631  6 Cl s                 26      0.257045  6 Cl s          
-    15     -0.239131  2 F  s                  2      0.178560  1 C  s          
-     1     -0.168390  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.620524D-01
-              MO Center= -1.7D-01,  1.9D+00,  1.5D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.326743  2 F  pz                14      0.303829  2 F  pz         
-    16      0.237478  2 F  px                 5      0.220379  1 C  pz         
-    12      0.220438  2 F  px                 9      0.207464  1 C  pz         
-
- Vector   12  Occ=2.000000D+00  E=-6.544659D-01
-              MO Center= -2.0D-01,  2.0D+00,  5.2D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.349283  2 F  px                12      0.324144  2 F  px         
-    18     -0.239169  2 F  pz                14     -0.221748  2 F  pz         
-     7      0.213527  1 C  px                 3      0.209822  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-6.204255D-01
-              MO Center= -1.8D-01,  2.1D+00,  1.6D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.474729  2 F  py                13      0.400652  2 F  py         
-     4     -0.268863  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-5.062918D-01
-              MO Center= -1.7D-01,  1.7D+00,  2.6D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.344630  2 F  px                12      0.289462  2 F  px         
-    18      0.280056  2 F  pz                 3     -0.234574  1 C  px         
-    14      0.235729  2 F  pz                19     -0.217987  3 H  s          
-    20     -0.212333  3 H  s                  5     -0.192658  1 C  pz         
-    24      0.179356  5 H  s                 23      0.166518  5 H  s          
-
- Vector   15  Occ=2.000000D+00  E=-5.040355D-01
-              MO Center= -1.3D-01,  1.7D+00, -8.0D-02, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.330179  2 F  pz                14      0.276985  2 F  pz         
-    16     -0.270013  2 F  px                22      0.244190  4 H  s          
-     5     -0.233869  1 C  pz                12     -0.226259  2 F  px         
-    21      0.224670  4 H  s                  3      0.194023  1 C  px         
-    24     -0.164435  5 H  s                 23     -0.152560  5 H  s          
-
- Vector   16  Occ=2.000000D+00  E=-3.625251D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.568080  6 Cl pz                33      0.537668  6 Cl pz         
-    29     -0.257370  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.623713D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.569739  6 Cl px                31      0.539593  6 Cl px         
-    27     -0.258254  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.590263D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.6D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.574650  6 Cl py                32      0.551747  6 Cl py         
-    28     -0.263246  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 3.025434D-01
-              MO Center= -5.5D-02,  9.8D-01,  6.7D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.863170  1 C  s                 20     -1.121669  3 H  s          
-    22     -0.983274  4 H  s                 24     -0.971047  5 H  s          
-     8     -0.895557  1 C  py                15      0.272032  2 F  s          
-     4     -0.211318  1 C  py         
-
- Vector   20  Occ=0.000000D+00  E= 3.488173D-01
-              MO Center= -1.6D-01,  1.1D+00, -2.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.048024  1 C  s                 22     -1.051847  4 H  s          
-     9     -0.845570  1 C  pz                24     -0.846663  5 H  s          
-    20      0.800610  3 H  s                  7     -0.445210  1 C  px         
-    15     -0.429931  2 F  s                  8      0.415659  1 C  py         
-    17      0.355823  2 F  py                 5     -0.185874  1 C  pz         
-
- Vector   21  Occ=0.000000D+00  E= 3.643598D-01
-              MO Center= -4.1D-01,  8.5D-01, -3.5D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.546753  5 H  s                 22     -1.401962  4 H  s          
-     7      1.208824  1 C  px                 9     -0.644064  1 C  pz         
-     3      0.283083  1 C  px                 5     -0.152594  1 C  pz         
-    16     -0.152050  2 F  px         
-
- Vector   22  Occ=0.000000D+00  E= 3.824525D-01
-              MO Center=  2.4D-01,  1.1D+00,  6.1D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.579160  3 H  s                  9     -0.939168  1 C  pz         
-     6     -0.890877  1 C  s                  8     -0.567408  1 C  py         
-     7     -0.501219  1 C  px                15      0.501591  2 F  s          
-    24     -0.410463  5 H  s                 17     -0.395027  2 F  py         
-    22     -0.361161  4 H  s                  5     -0.206252  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.440975D-01
-              MO Center=  2.9D-01, -1.7D+00,  1.4D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.743342  6 Cl s                 34     -1.607798  6 Cl s          
-    26     -0.416177  6 Cl s                  6     -0.402088  1 C  s          
-     4     -0.263507  1 C  py                32     -0.196773  6 Cl py         
-    20      0.189195  3 H  s                 36      0.177121  6 Cl py         
-     8      0.150663  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.670819D-01
-              MO Center=  2.6D-01, -1.4D+00,  1.7D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.857425  6 Cl px                35     -0.791530  6 Cl px         
-    33     -0.773807  6 Cl pz                37      0.714111  6 Cl pz         
-     7     -0.395537  1 C  px                 9      0.355783  1 C  pz         
-    21      0.250241  4 H  s                 27     -0.249286  6 Cl px         
-    29      0.224993  6 Cl pz                23     -0.183756  5 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.729407D-01
-              MO Center=  2.8D-01, -1.5D+00,  1.4D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.836462  6 Cl pz                31      0.793582  6 Cl px         
-    37     -0.775808  6 Cl pz                35     -0.734669  6 Cl px         
-     9     -0.359433  1 C  pz                 7     -0.315699  1 C  px         
-    29     -0.242880  6 Cl pz                27     -0.230519  6 Cl px         
-    32     -0.207613  6 Cl py                23     -0.198330  5 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 8.828570D-01
-              MO Center=  1.9D-01, -9.9D-01,  1.1D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.011307  6 Cl py                36     -0.910238  6 Cl py         
-     4     -0.494100  1 C  py                 8      0.371344  1 C  py         
-     6     -0.335775  1 C  s                 33      0.297680  6 Cl pz         
-    28     -0.295413  6 Cl py                37     -0.281208  6 Cl pz         
-    20      0.236431  3 H  s                 19      0.192772  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.560623D-01
-              MO Center= -1.4D-01,  1.0D+00, -8.4D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.192021  1 C  pz                 7      0.798317  1 C  px         
-     5     -0.630885  1 C  pz                19     -0.520260  3 H  s          
-     3     -0.423926  1 C  px                33      0.311767  6 Cl pz         
-    37     -0.312933  6 Cl pz                23      0.302495  5 H  s          
-    21      0.242652  4 H  s                 31      0.193812  6 Cl px         
-
- Vector   28  Occ=0.000000D+00  E= 9.592412D-01
-              MO Center= -4.1D-02,  9.0D-01,  1.6D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.108327  1 C  px                 9     -0.739403  1 C  pz         
-     3     -0.610290  1 C  px                21     -0.473766  4 H  s          
-    23      0.440639  5 H  s                  5      0.410840  1 C  pz         
-    35     -0.361941  6 Cl px                31      0.360109  6 Cl px         
-    33     -0.250695  6 Cl pz                37      0.251639  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.13543754 y =   0.10735154 z =   0.26220625
-
- moments of inertia (a.u.)
- ------------------
-         952.614055522702         119.297300261851          -0.927311523888
-         119.297300261851          27.520821548343           3.274843110127
-          -0.927311523888           3.274843110127         966.892424209830
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.19   1.99  0.38  1.54  1.02  1.26
-    2 F    9     9.46   1.98  0.44  2.46  1.55  3.03
-    3 H    1     0.78   0.50  0.29
-    4 H    1     0.79   0.49  0.31
-    5 H    1     0.79   0.49  0.30
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.14
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.501258      0.000000      4.364948
-     1   0 1 0      2.237427      0.000000      5.320732
-     1   0 0 1     -0.424352      0.000000      8.723392
-
-     2   2 0 0    -20.555986      0.000000     13.560391
-     2   1 1 0      2.774588      0.000000    -57.127296
-     2   1 0 1     -0.074296      0.000000      1.731738
-     2   0 2 0    -40.225456      0.000000    459.504552
-     2   0 1 1      0.401954      0.000000     -1.093200
-     2   0 0 2    -20.249241      0.000000      8.349141
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.232087   2.293327   0.050231   -0.005087  -0.003310  -0.005104
-   2 F      -0.432354   4.963166   0.358350    0.007463  -0.000868   0.012196
-   3 H       0.822799   1.731775   1.679606   -0.000435   0.012843   0.000386
-   4 H       0.768819   1.795804  -1.665798   -0.000765  -0.008718  -0.004279
-   5 H      -2.064195   1.394194  -0.003384   -0.000478  -0.006988  -0.003613
-   6 Cl      0.595367  -3.413499   0.305084   -0.000698   0.007041   0.000414
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
-                 ----------------------------------------
- neb: finished bead                     2
- neb: final energy  -595.75962234755843     
- neb: running bead                     3
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.20123753    2.24504678    0.08464571     2.000
-     2   -0.13350795    4.95139597    0.88029381     1.720
-     3    0.82895569    1.68642352    1.68845436     1.300
-     4    0.75236425    1.81963934   -1.70091743     1.300
-     5   -2.09629868    1.41635587   -0.02275976     1.300
-     6    0.61969876   -3.16653954    0.35026282     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     17,   164 )     164
-    2 (     24,   365 )     365
-    3 (     10,   120 )     120
-    4 (      9,   148 )     148
-    5 (     14,   145 )     145
-    6 (     28,   501 )     501
- number of -cosmo- surface points =      102
- molecular surface =     89.128 angstrom**2
- molecular volume  =     54.931 angstrom**3
- G(cav/disp)       =      1.306 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     354.2s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     354.2s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 102
-rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 102
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42386
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.897D+04 #integrals = 1.735D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7419315958  1.59D-02  4.17D-03    347.6
-                 2     -595.7419510028  1.58D-04  6.19D-05    347.7
-                 3     -595.7419511365  1.41D-05  6.12D-06    347.8
-                 4     -595.7419512876  1.97D-06  7.22D-07    347.8
-                 5     -595.7419513013  1.10D-06  4.96D-07    347.9
-                 6     -595.7419512102  5.25D-07  1.68D-07    348.0
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7419512102
- (electrostatic) solvation energy =       595.7419512102 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.741951210166
-      One-electron energy =  -1005.365439645621
-      Two-electron energy =    320.216571356527
- Nuclear repulsion energy =     82.806190635452
-             COSMO energy =      6.600726443476
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9719
-    2  -26.0921
-    3  -11.2243
-    4  -10.3609
-    5   -7.8237
-    6   -7.8237
-    7   -7.8236
-    8   -1.5062
-    9   -0.9509
-   10   -0.9200
-   11   -0.6545
-   12   -0.6320
-   13   -0.5915
-   14   -0.5051
-   15   -0.5035
-   16   -0.3627
-   17   -0.3625
-   18   -0.3572
-   19    0.2941
-   20    0.3160
-   21    0.3593
-   22    0.3900
-   23    0.7448
-   24    0.8647
-   25    0.8755
-   26    0.9002
-   27    0.9585
-   28    0.9687
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    9  Occ=2.000000D+00  E=-9.509124D-01
-              MO Center=  2.1D-01, -8.3D-01,  1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.463634  6 Cl s                 34      0.465579  6 Cl s          
-    26     -0.387654  6 Cl s                  6      0.301801  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.200487D-01
-              MO Center=  3.6D-02,  3.7D-01,  1.2D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.495614  1 C  s                 34     -0.322500  6 Cl s          
-    30     -0.302013  6 Cl s                 26      0.256749  6 Cl s          
-    15     -0.222667  2 F  s                  2      0.180270  1 C  s          
-     1     -0.170516  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.544666D-01
-              MO Center= -8.1D-02,  1.8D+00,  2.4D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.252532  1 C  pz                18      0.250955  2 F  pz         
-    14      0.233791  2 F  pz                17     -0.220300  2 F  py         
-     9      0.212229  1 C  pz                13     -0.196579  2 F  py         
-    16      0.180965  2 F  px                12      0.167268  2 F  px         
-    19      0.155846  3 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.320020D-01
-              MO Center= -1.2D-01,  1.9D+00,  2.0D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.357584  2 F  px                12      0.328887  2 F  px         
-     7      0.233459  1 C  px                 3      0.224225  1 C  px         
-    18     -0.207951  2 F  pz                14     -0.191344  2 F  pz         
-
- Vector   13  Occ=2.000000D+00  E=-5.915074D-01
-              MO Center= -6.0D-02,  2.2D+00,  3.7D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.385607  2 F  py                13      0.321784  2 F  py         
-    18      0.306727  2 F  pz                14      0.264609  2 F  pz         
-     4     -0.243736  1 C  py                 8     -0.163056  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-5.050853D-01
-              MO Center= -1.8D-01,  1.7D+00,  8.2D-02, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.394846  2 F  px                12      0.332839  2 F  px         
-     3     -0.264295  1 C  px                24      0.223078  5 H  s          
-    22     -0.208017  4 H  s                 23      0.199380  5 H  s          
-    18     -0.194694  2 F  pz                21     -0.185625  4 H  s          
-    14     -0.163896  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-5.035131D-01
-              MO Center=  2.4D-02,  1.8D+00,  3.8D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.349906  2 F  pz                14      0.297347  2 F  pz         
-     5     -0.247975  1 C  pz                17     -0.244208  2 F  py         
-    19     -0.221680  3 H  s                 16      0.203683  2 F  px         
-    13     -0.201708  2 F  py                20     -0.181152  3 H  s          
-    12      0.172544  2 F  px         
-
- Vector   16  Occ=2.000000D+00  E=-3.627033D-01
-              MO Center=  3.3D-01, -1.7D+00,  1.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.547394  6 Cl pz                33      0.517805  6 Cl pz         
-    29     -0.247899  6 Cl pz                35      0.183372  6 Cl px         
-    31      0.173570  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.624988D-01
-              MO Center=  3.2D-01, -1.7D+00,  1.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.552249  6 Cl px                31      0.522437  6 Cl px         
-    27     -0.250092  6 Cl px                37     -0.179650  6 Cl pz         
-    33     -0.169855  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.571571D-01
-              MO Center=  3.2D-01, -1.6D+00,  1.9D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.572452  6 Cl py                32      0.547428  6 Cl py         
-    28     -0.261198  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 2.941130D-01
-              MO Center=  1.4D-02,  1.2D+00,  2.7D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20     -1.164319  3 H  s                  6      1.097798  1 C  s          
-     8     -0.966679  1 C  py                24     -0.474314  5 H  s          
-    22     -0.443480  4 H  s                 15      0.413116  2 F  s          
-    17     -0.311172  2 F  py                 4     -0.309589  1 C  py         
-     7      0.252734  1 C  px                 9      0.221914  1 C  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.159763D-01
-              MO Center= -3.3D-01,  9.3D-01, -4.2D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.846720  1 C  s                 22     -1.216118  4 H  s          
-    24     -1.195998  5 H  s                  9     -0.535161  1 C  pz         
-     7     -0.306523  1 C  px                17      0.241707  2 F  py         
-    15     -0.231057  2 F  s                 30      0.176593  6 Cl s          
-     1     -0.161779  1 C  s                 18      0.151977  2 F  pz         
-
- Vector   21  Occ=0.000000D+00  E= 3.593323D-01
-              MO Center= -3.4D-01,  8.8D-01, -3.9D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.448529  5 H  s                 22      1.426888  4 H  s          
-     7     -1.163870  1 C  px                 9      0.649961  1 C  pz         
-     3     -0.281488  1 C  px                 5      0.158682  1 C  pz         
-     8     -0.155502  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 3.900459D-01
-              MO Center=  3.0D-01,  9.8D-01,  6.7D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.836590  3 H  s                  9     -1.183202  1 C  pz         
-     6     -0.781001  1 C  s                  7     -0.615368  1 C  px         
-    22     -0.569632  4 H  s                 24     -0.514206  5 H  s          
-    15      0.390885  2 F  s                  8     -0.376014  1 C  py         
-    17     -0.330179  2 F  py                 5     -0.243899  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.447653D-01
-              MO Center=  3.1D-01, -1.6D+00,  1.6D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.736399  6 Cl s                 34     -1.596826  6 Cl s          
-    26     -0.415559  6 Cl s                  6     -0.356027  1 C  s          
-     4     -0.255750  1 C  py                32     -0.234036  6 Cl py         
-    36      0.217498  6 Cl py                20      0.205555  3 H  s          
-     8      0.170545  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.646821D-01
-              MO Center=  2.7D-01, -1.3D+00,  1.9D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.930992  6 Cl px                35     -0.855059  6 Cl px         
-    33     -0.665294  6 Cl pz                37      0.611069  6 Cl pz         
-     7     -0.426787  1 C  px                 9      0.319055  1 C  pz         
-    27     -0.271011  6 Cl px                21      0.247375  4 H  s          
-    23     -0.213951  5 H  s                 29      0.193668  6 Cl pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.754861D-01
-              MO Center=  2.8D-01, -1.4D+00,  1.5D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.947313  6 Cl pz                37     -0.880403  6 Cl pz         
-    31      0.694149  6 Cl px                35     -0.643580  6 Cl px         
-     9     -0.480047  1 C  pz                 7     -0.320056  1 C  px         
-    29     -0.274946  6 Cl pz                20      0.253641  3 H  s          
-    27     -0.201555  6 Cl px                19      0.188032  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 9.002232D-01
-              MO Center=  2.1D-01, -9.4D-01,  1.5D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.060313  6 Cl py                36     -0.955185  6 Cl py         
-     4     -0.474401  1 C  py                 8      0.360422  1 C  py         
-    28     -0.309151  6 Cl py                 6     -0.285612  1 C  s          
-    20      0.238900  3 H  s                 33      0.188153  6 Cl pz         
-    37     -0.183653  6 Cl pz                19      0.171295  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.585181D-01
-              MO Center= -1.4D-01,  9.7D-01, -7.2D-02, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.273394  1 C  pz                 7      0.788534  1 C  px         
-     5     -0.646183  1 C  pz                19     -0.496123  3 H  s          
-     3     -0.417111  1 C  px                37     -0.337026  6 Cl pz         
-    33      0.330290  6 Cl pz                23      0.287318  5 H  s          
-    21      0.260524  4 H  s                 20     -0.207980  3 H  s          
-
- Vector   28  Occ=0.000000D+00  E= 9.687332D-01
-              MO Center= -9.6D-03,  8.3D-01,  1.6D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.083974  1 C  px                 9     -0.684098  1 C  pz         
-     3     -0.620832  1 C  px                21     -0.464809  4 H  s          
-    23      0.447515  5 H  s                 35     -0.409108  6 Cl px         
-    31      0.397987  6 Cl px                 5      0.388550  1 C  pz         
-    37      0.260911  6 Cl pz                33     -0.254481  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.23481210 y =   0.22089713 z =   0.43415563
-
- moments of inertia (a.u.)
- ------------------
-         893.627627405175          90.381941234906           1.711259613452
-          90.381941234906          28.025132488817         -39.405221677098
-           1.711259613452         -39.405221677098         897.885532206007
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.22   1.99  0.38  1.52  1.04  1.29
-    2 F    9     9.46   1.98  0.44  2.45  1.55  3.04
-    3 H    1     0.76   0.50  0.26
-    4 H    1     0.79   0.48  0.31
-    5 H    1     0.79   0.48  0.31
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.13
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.627285      0.000000      7.610903
-     1   0 1 0      1.911415      0.000000      9.124091
-     1   0 0 1     -0.680564      0.000000     14.349764
-
-     2   2 0 0    -20.499170      0.000000     12.579538
-     2   1 1 0      2.218508      0.000000    -42.221396
-     2   1 0 1     -0.081888      0.000000      2.697693
-     2   0 2 0    -39.270174      0.000000    429.508020
-     2   0 1 1     -0.562960      0.000000     21.233450
-     2   0 0 2    -20.433236      0.000000     14.847389
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.201238   2.245047   0.084646   -0.002977  -0.026065  -0.013306
-   2 F      -0.133508   4.951396   0.880294    0.018170   0.014339   0.034945
-   3 H       0.828956   1.686424   1.688454   -0.005969   0.033739  -0.002244
-   4 H       0.752364   1.819639  -1.700917    0.000790  -0.017334  -0.012526
-   5 H      -2.096299   1.416356  -0.022760   -0.008932  -0.018199  -0.008006
-   6 Cl      0.619699  -3.166540   0.350263   -0.001082   0.013520   0.001136
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     3
- neb: final energy  -595.74195121016612     
- neb: running bead                     4
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.18029736    2.00258271    0.06140738     2.000
-     2    0.14130007    5.03174935    1.36532064     1.720
-     3    0.82837128    1.82827716    1.72695218     1.300
-     4    0.77458379    1.77835880   -1.74310269     1.300
-     5   -2.13264207    1.37473366   -0.02942974     1.300
-     6    0.59767466   -3.01026234    0.33492867     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   167 )     167
-    2 (     24,   384 )     384
-    3 (      8,   105 )     105
-    4 (     11,   153 )     153
-    5 (     14,   143 )     143
-    6 (     28,   489 )     489
- number of -cosmo- surface points =      104
- molecular surface =     89.079 angstrom**2
- molecular volume  =     54.872 angstrom**3
- G(cav/disp)       =      1.305 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -162354,286 +107702,278 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42386
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.943D+04 #integrals = 1.756D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6888715278  1.03D-02  4.92D-03    348.6
-                 2     -595.6888840870  1.56D-04  6.94D-05    348.7
-                 3     -595.6888843116  2.01D-05  7.83D-06    348.8
-                 4     -595.6888842180  3.51D-06  1.42D-06    348.8
-                 5     -595.6888843192  6.09D-07  3.01D-07    348.9
+                 1     -595.2677890747  4.70D-02  1.93D-02    355.2
+                 2     -595.2680978513  1.56D-03  1.18D-03    355.4
+                 3     -595.2680990739  5.77D-04  4.56D-04    355.7
+                 4     -595.2680992398  2.57D-04  2.01D-04    355.9
+                 5     -595.2680992730  1.16D-04  9.00D-05    356.2
+                 6     -595.2680992813  5.27D-05  4.06D-05    356.4
+                 7     -595.2680992817  2.39D-05  1.84D-05    356.6
+                 8     -595.2680992639  1.08D-05  8.35D-06    356.8
+                 9     -595.2680992613  4.92D-06  3.79D-06    357.0
+                10     -595.2680992602  2.22D-06  1.74D-06    357.1
+                11     -595.2680992584  1.02D-06  8.25D-07    357.3
+                12     -595.2680992634  4.68D-07  3.70D-07    357.4
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6888843192
- (electrostatic) solvation energy =       595.6888843192 (******** kcal/mol)
+                 sol phase energy =      -595.2680992634
+ (electrostatic) solvation energy =       595.2680992634 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.688884319203
-      One-electron energy =  -1003.364987816023
-      Two-electron energy =    319.473483625203
- Nuclear repulsion energy =     81.609200933109
-             COSMO energy =      6.593418938508
+         Total SCF energy =   -595.268099263425
+      One-electron energy =   -928.925117231837
+      Two-electron energy =    283.407095465457
+ Nuclear repulsion energy =     44.231134265237
+             COSMO energy =      6.018788237717
 
-        Time for solution =      0.4s
+        Time for solution =      2.2s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9773
-    2  -26.0247
-    3  -11.2403
-    4  -10.3665
-    5   -7.8294
-    6   -7.8291
-    7   -7.8291
-    8   -1.4179
-    9   -0.9629
-   10   -0.9205
-   11   -0.6403
-   12   -0.6013
-   13   -0.5073
-   14   -0.4985
-   15   -0.4740
-   16   -0.3672
-   17   -0.3668
-   18   -0.3561
-   19    0.2047
-   20    0.3013
-   21    0.3520
-   22    0.3726
-   23    0.7427
-   24    0.8557
-   25    0.8633
-   26    0.9215
-   27    0.9572
-   28    0.9610
+    1 -103.9799
+    2  -25.7451
+    3  -11.3865
+    4  -10.3693
+    5   -7.8322
+    6   -7.8322
+    7   -7.8322
+    8   -1.1931
+    9   -0.9474
+   10   -0.9126
+   11   -0.5460
+   12   -0.4652
+   13   -0.3695
+   14   -0.3694
+   15   -0.3687
+   16   -0.3020
+   17   -0.3020
+   18   -0.3020
+   19   -0.0530
+   20    0.0365
+   21    0.1130
+   22    0.3035
+   23    0.7243
+   24    0.8331
+   25    0.8596
+   26    0.8652
+   27    0.8873
+   28    0.9737
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.417866D+00
-              MO Center=  7.1D-02,  2.6D+00,  7.0D-01, r^2= 4.2D-01
+ Vector    8  Occ=2.000000D+00  E=-1.193148D+00
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 3.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.796779  2 F  s                 10     -0.249650  2 F  s          
-    11      0.237319  2 F  s          
+    15      0.843398  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224245  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-9.628808D-01
-              MO Center=  1.7D-01, -6.3D-01,  1.3D-01, r^2= 2.5D+00
+ Vector    9  Occ=2.000000D+00  E=-9.473790D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 8.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.442114  6 Cl s                 34      0.434143  6 Cl s          
-    26     -0.367505  6 Cl s                  6      0.343400  1 C  s          
+    34      0.564214  6 Cl s                 30      0.554866  6 Cl s          
+    26     -0.465137  6 Cl s          
 
- Vector   10  Occ=2.000000D+00  E=-9.205403D-01
-              MO Center=  6.5D-02,  9.6D-02,  1.0D-01, r^2= 2.9D+00
+ Vector   10  Occ=2.000000D+00  E=-9.125891D-01
+              MO Center= -9.8D-02,  4.8D-01, -9.6D-01, r^2= 8.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.486813  1 C  s                 34     -0.363477  6 Cl s          
-    30     -0.334100  6 Cl s                 26      0.285299  6 Cl s          
-     2      0.181557  1 C  s                  1     -0.167959  1 C  s          
-    15     -0.157243  2 F  s          
+     6      0.614578  1 C  s                  2      0.238312  1 C  s          
+    21      0.220680  4 H  s                  1     -0.206750  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.402540D-01
-              MO Center= -8.7D-03,  1.3D+00,  2.5D-01, r^2= 1.5D+00
+ Vector   11  Occ=2.000000D+00  E=-5.460395D-01
+              MO Center= -5.8D-01,  4.3D-01, -7.4D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.315046  1 C  pz                 9      0.232769  1 C  pz         
-    19      0.222138  3 H  s                 17     -0.207690  2 F  py         
-    13     -0.184155  2 F  py                 3      0.182455  1 C  px         
+     6     -0.355891  1 C  s                  3      0.329449  1 C  px         
+     7      0.285451  1 C  px                 5     -0.232692  1 C  pz         
+    21      0.218819  4 H  s                 24     -0.191748  5 H  s          
+     9     -0.178257  1 C  pz                22      0.177561  4 H  s          
 
- Vector   12  Occ=2.000000D+00  E=-6.013109D-01
-              MO Center= -1.6D-01,  1.2D+00, -4.5D-02, r^2= 1.5D+00
+ Vector   12  Occ=2.000000D+00  E=-4.652340D-01
+              MO Center= -4.1D-01,  7.6D-01, -4.9D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.313654  1 C  px                 7      0.265311  1 C  px         
-    21      0.204882  4 H  s                 23     -0.203996  5 H  s          
-     5     -0.185500  1 C  pz                16      0.179639  2 F  px         
-    12      0.164217  2 F  px                 9     -0.157233  1 C  pz         
+     9      0.305011  1 C  pz                20      0.267743  3 H  s          
+     5      0.259350  1 C  pz                 8      0.228024  1 C  py         
+    24     -0.214204  5 H  s                  7      0.188904  1 C  px         
+     4      0.179826  1 C  py                19      0.158074  3 H  s          
 
- Vector   13  Occ=2.000000D+00  E=-5.072519D-01
-              MO Center=  5.8D-02,  2.4D+00,  6.3D-01, r^2= 1.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.695310D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.488417  2 F  pz                14      0.415852  2 F  pz         
-    16      0.264102  2 F  px                12      0.225269  2 F  px         
-     8     -0.162742  1 C  py         
+    37      0.429482  6 Cl pz                33      0.407855  6 Cl pz         
+    35     -0.392439  6 Cl px                31     -0.373170  6 Cl px         
+    29     -0.195091  6 Cl pz                27      0.178447  6 Cl px         
 
- Vector   14  Occ=2.000000D+00  E=-4.984692D-01
-              MO Center=  2.2D-02,  2.4D+00,  5.7D-01, r^2= 1.1D+00
+ Vector   14  Occ=2.000000D+00  E=-3.694117D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.500358  2 F  px                12      0.425864  2 F  px         
-    18     -0.284131  2 F  pz                14     -0.241722  2 F  pz         
+    36      0.349569  6 Cl py                35      0.336729  6 Cl px         
+    32      0.332439  6 Cl py                31      0.320158  6 Cl px         
+    37      0.320797  6 Cl pz                33      0.305010  6 Cl pz         
+    28     -0.158967  6 Cl py                27     -0.153102  6 Cl px         
 
- Vector   15  Occ=2.000000D+00  E=-4.739989D-01
-              MO Center=  8.8D-02,  1.9D+00,  5.6D-01, r^2= 2.2D+00
+ Vector   15  Occ=2.000000D+00  E=-3.686794D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.477963  2 F  py                13      0.397353  2 F  py         
-     8     -0.171917  1 C  py                 5      0.154672  1 C  pz         
-     4     -0.151621  1 C  py                19      0.151098  3 H  s          
+    36      0.464283  6 Cl py                32      0.439862  6 Cl py         
+    35     -0.266545  6 Cl px                31     -0.252876  6 Cl px         
+    37     -0.226355  6 Cl pz                33     -0.213939  6 Cl pz         
+    28     -0.210518  6 Cl py         
 
- Vector   16  Occ=2.000000D+00  E=-3.672358D-01
-              MO Center=  3.1D-01, -1.6D+00,  1.8D-01, r^2= 1.3D+00
+ Vector   16  Occ=2.000000D+00  E=-3.020341D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.532049  6 Cl pz                33      0.506119  6 Cl pz         
-    29     -0.241998  6 Cl pz                35      0.226358  6 Cl px         
-    31      0.215207  6 Cl px         
+    18      0.415311  2 F  pz                16      0.398165  2 F  px         
+    14      0.320677  2 F  pz                12      0.307439  2 F  px         
+    17     -0.307317  2 F  py                13     -0.237295  2 F  py         
 
- Vector   17  Occ=2.000000D+00  E=-3.668295D-01
-              MO Center=  3.1D-01, -1.6D+00,  1.8D-01, r^2= 1.3D+00
+ Vector   17  Occ=2.000000D+00  E=-3.020338D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.533940  6 Cl px                31      0.508316  6 Cl px         
-    27     -0.242977  6 Cl px                37     -0.222121  6 Cl pz         
-    33     -0.211425  6 Cl pz         
+    16      0.507638  2 F  px                12      0.391968  2 F  px         
+    18     -0.386635  2 F  pz                14     -0.298537  2 F  pz         
 
- Vector   18  Occ=2.000000D+00  E=-3.560548D-01
-              MO Center=  3.0D-01, -1.2D+00,  2.3D-01, r^2= 2.6D+00
+ Vector   18  Occ=2.000000D+00  E=-3.020197D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.563720  6 Cl py                32      0.529922  6 Cl py         
-    28     -0.253235  6 Cl py                17     -0.179746  2 F  py         
+    17      0.559224  2 F  py                13      0.431781  2 F  py         
+    18      0.321699  2 F  pz                14      0.248383  2 F  pz         
 
- Vector   19  Occ=0.000000D+00  E= 2.046750D-01
-              MO Center= -7.7D-02,  1.3D+00,  1.3D-01, r^2= 1.8D+00
+ Vector   19  Occ=0.000000D+00  E=-5.297505D-02
+              MO Center= -3.5D-01,  9.0D-01, -2.7D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.722441  1 C  py                 4      0.413367  1 C  py         
-    17      0.362857  2 F  py                15     -0.315684  2 F  s          
-    20      0.268583  3 H  s                 13      0.228054  2 F  py         
-    18      0.203965  2 F  pz                 7     -0.157302  1 C  px         
-    36      0.154276  6 Cl py         
+    20      0.525272  3 H  s                  6     -0.446763  1 C  s          
+    24      0.357865  5 H  s                  9     -0.259513  1 C  pz         
+     8      0.238658  1 C  py                 5     -0.202912  1 C  pz         
+    19      0.202470  3 H  s                  4      0.152815  1 C  py         
 
- Vector   20  Occ=0.000000D+00  E= 3.012997D-01
-              MO Center= -2.3D-01,  8.2D-01, -2.6D-01, r^2= 3.1D+00
+ Vector   20  Occ=0.000000D+00  E= 3.650709D-02
+              MO Center= -2.8D-01,  7.9D-01, -4.4D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.166246  1 C  s                 22     -1.213827  4 H  s          
-    24     -1.218730  5 H  s                 20     -0.758042  3 H  s          
-     8     -0.336615  1 C  py                 9     -0.256281  1 C  pz         
-     1     -0.162175  1 C  s          
+     8      0.595319  1 C  py                20     -0.470030  3 H  s          
+     4      0.356189  1 C  py                 7     -0.239961  1 C  px         
+     6      0.223768  1 C  s                 24     -0.218381  5 H  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.520338D-01
-              MO Center= -3.4D-01,  8.4D-01, -4.4D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 1.129961D-01
+              MO Center= -1.0D+00,  3.9D-01, -9.5D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.473366  4 H  s                 24     -1.468432  5 H  s          
-     7     -1.175319  1 C  px                 9      0.696623  1 C  pz         
-     3     -0.269931  1 C  px                 5      0.160110  1 C  pz         
-     8     -0.158307  1 C  py         
+    24      0.835044  5 H  s                  7      0.478201  1 C  px         
+     9      0.401290  1 C  pz                20     -0.397416  3 H  s          
+     3      0.268094  1 C  px                 8      0.266551  1 C  py         
+     6     -0.255842  1 C  s                  5      0.214651  1 C  pz         
+    23      0.188544  5 H  s                  4      0.158196  1 C  py         
 
- Vector   22  Occ=0.000000D+00  E= 3.726208D-01
-              MO Center=  3.3D-01,  9.4D-01,  7.3D-01, r^2= 2.4D+00
+ Vector   22  Occ=0.000000D+00  E= 3.035341D-01
+              MO Center=  4.2D-01,  5.2D-01, -1.5D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.101309  3 H  s                  9     -1.337932  1 C  pz         
-     7     -0.770911  1 C  px                24     -0.707742  5 H  s          
-    22     -0.698960  4 H  s                  6     -0.556763  1 C  s          
-     5     -0.237116  1 C  pz                 8     -0.165588  1 C  py         
+    22      1.997335  4 H  s                  6     -1.299924  1 C  s          
+     9      0.781882  1 C  pz                 7     -0.754999  1 C  px         
+     3     -0.203844  1 C  px                 5      0.191413  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.426852D-01
-              MO Center=  3.3D-01, -1.7D+00,  1.7D-01, r^2= 2.3D+00
+ Vector   23  Occ=0.000000D+00  E= 7.242736D-01
+              MO Center=  9.9D-01, -2.5D+00,  1.2D+00, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.745156  6 Cl s                 34     -1.597953  6 Cl s          
-    26     -0.418742  6 Cl s                  6     -0.275646  1 C  s          
-    32     -0.270005  6 Cl py                36      0.260114  6 Cl py         
-     4     -0.206225  1 C  py         
+    30      1.818173  6 Cl s                 34     -1.675217  6 Cl s          
+    26     -0.434543  6 Cl s                  4     -0.166523  1 C  py         
 
- Vector   24  Occ=0.000000D+00  E= 8.556735D-01
-              MO Center=  2.4D-01, -1.0D+00,  1.8D-01, r^2= 3.0D+00
+ Vector   24  Occ=0.000000D+00  E= 8.331384D-01
+              MO Center=  7.6D-01, -2.0D+00,  8.9D-01, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.886150  6 Cl px                35     -0.803745  6 Cl px         
-    33     -0.655136  6 Cl pz                37      0.594597  6 Cl pz         
-     7     -0.496793  1 C  px                 9      0.384510  1 C  pz         
-    21      0.277245  4 H  s                 27     -0.258622  6 Cl px         
-    23     -0.240067  5 H  s                  3      0.221746  1 C  px         
+    32      0.825492  6 Cl py                36     -0.749926  6 Cl py         
+    33     -0.515813  6 Cl pz                37      0.468539  6 Cl pz         
+     4     -0.436684  1 C  py                31     -0.374645  6 Cl px         
+    35      0.340371  6 Cl px                 8      0.332843  1 C  py         
+     5      0.306236  1 C  pz                30     -0.297742  6 Cl s          
 
- Vector   25  Occ=0.000000D+00  E= 8.633002D-01
-              MO Center=  2.2D-01, -1.1D+00,  8.8D-02, r^2= 2.9D+00
+ Vector   25  Occ=0.000000D+00  E= 8.596191D-01
+              MO Center=  7.4D-01, -2.0D+00,  8.8D-01, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.912031  6 Cl pz                37     -0.835726  6 Cl pz         
-    31      0.657965  6 Cl px                 9     -0.629137  1 C  pz         
-    35     -0.603190  6 Cl px                 7     -0.438370  1 C  px         
-    20      0.311277  3 H  s                 29     -0.265539  6 Cl pz         
-    19      0.258944  3 H  s                  5      0.209442  1 C  pz         
+    31      0.814525  6 Cl px                35     -0.754484  6 Cl px         
+    33     -0.735992  6 Cl pz                37      0.681918  6 Cl pz         
+     7     -0.468900  1 C  px                 9      0.449767  1 C  pz         
+     3      0.287808  1 C  px                21      0.286579  4 H  s          
+     5     -0.263940  1 C  pz                27     -0.236588  6 Cl px         
 
- Vector   26  Occ=0.000000D+00  E= 9.214553D-01
-              MO Center=  2.4D-01, -1.1D+00,  1.6D-01, r^2= 2.6D+00
+ Vector   26  Occ=0.000000D+00  E= 8.651842D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.137612  6 Cl py                36     -1.063447  6 Cl py         
-    28     -0.328569  6 Cl py                 4     -0.278447  1 C  py         
-     6     -0.218114  1 C  s                 19      0.209298  3 H  s          
-    30      0.201286  6 Cl s                 21      0.190805  4 H  s          
-    23      0.188983  5 H  s                 34     -0.179330  6 Cl s          
+    32      0.756923  6 Cl py                33      0.711672  6 Cl pz         
+    36     -0.703388  6 Cl py                31      0.685116  6 Cl px         
+    37     -0.661316  6 Cl pz                35     -0.636640  6 Cl px         
+    28     -0.219639  6 Cl py                29     -0.206511  6 Cl pz         
+    27     -0.198805  6 Cl px         
 
- Vector   27  Occ=0.000000D+00  E= 9.571645D-01
-              MO Center= -6.2D-02,  6.3D-01, -1.3D-01, r^2= 3.1D+00
+ Vector   27  Occ=0.000000D+00  E= 8.873352D-01
+              MO Center= -6.8D-02, -2.6D-01, -1.4D-01, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.086018  1 C  pz                 7      1.001524  1 C  px         
-     3     -0.533543  1 C  px                 5     -0.528936  1 C  pz         
-    19     -0.407235  3 H  s                 37     -0.380486  6 Cl pz         
-    23      0.375405  5 H  s                 35     -0.366803  6 Cl px         
-    33      0.363908  6 Cl pz                31      0.354393  6 Cl px         
+     7      0.876264  1 C  px                 9     -0.860986  1 C  pz         
+    21     -0.531238  4 H  s                  3     -0.524766  1 C  px         
+     5      0.505172  1 C  pz                31      0.477148  6 Cl px         
+    35     -0.448931  6 Cl px                 6      0.356274  1 C  s          
+    33     -0.347041  6 Cl pz                37      0.326066  6 Cl pz         
 
- Vector   28  Occ=0.000000D+00  E= 9.609830D-01
-              MO Center= -2.7D-02,  5.7D-01,  1.8D-01, r^2= 3.3D+00
+ Vector   28  Occ=0.000000D+00  E= 9.737046D-01
+              MO Center=  5.0D-02, -4.1D-01, -1.2D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9     -0.937268  1 C  pz                 7      0.875694  1 C  px         
-     5      0.503118  1 C  pz                 3     -0.494887  1 C  px         
-    21     -0.489089  4 H  s                 35     -0.438984  6 Cl px         
-    31      0.416471  6 Cl px                37      0.410167  6 Cl pz         
-    33     -0.391311  6 Cl pz                23      0.351837  5 H  s          
+     4      0.774011  1 C  py                 8     -0.719008  1 C  py         
+    32      0.523817  6 Cl py                36     -0.517673  6 Cl py         
+     3     -0.363690  1 C  px                 7      0.362567  1 C  px         
+    33     -0.345849  6 Cl pz                 5     -0.343691  1 C  pz         
+    37      0.341679  6 Cl pz                 9      0.319728  1 C  pz         
 
 
  center of mass
  --------------
- x =   0.30275186 y =   0.28092350 z =   0.55575485
+ x =   1.41297161 y =   0.40491240 z =   2.32790058
 
  moments of inertia (a.u.)
  ------------------
-         873.170634820678          59.647402255897           0.931510761343
-          59.647402255897          36.960122738440         -85.983368192725
-           0.931510761343         -85.983368192725         861.844902531996
+        3081.592939786904          30.597612999135        -146.004865285040
+          30.597612999135         430.313898566768        -420.507924630442
+        -146.004865285040        -420.507924630442        2835.159286401663
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.32   1.99  0.41  1.45  1.10  1.38
-    2 F    9     9.52   1.98  0.44  2.43  1.56  3.10
-    3 H    1     0.71   0.50  0.22
-    4 H    1     0.75   0.47  0.28
-    5 H    1     0.75   0.47  0.28
-    6 Cl  17    17.95   2.00  1.96  5.91  1.05  2.94  0.99  3.11
+    1 C    6     6.19   1.99  0.43  1.09  1.32  1.37
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.53   0.15  0.38
+    4 H    1     0.66   0.48  0.18
+    5 H    1     0.63   0.21  0.42
+    6 Cl  17    17.99   2.00  1.96  5.91  1.04  2.93  1.00  3.16
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -162642,19 +107982,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.736795      0.000000      9.820699
-     1   0 1 0      1.219946      0.000000     11.108150
-     1   0 0 1     -1.015596      0.000000     18.304537
+     1   1 0 0     -4.511910      0.000000     45.703049
+     1   0 1 0     -3.181274      0.000000     13.756347
+     1   0 0 1     -8.724413      0.000000     74.351565
 
-     2   2 0 0    -20.164631      0.000000     12.281730
-     2   1 1 0      1.479870      0.000000    -26.392996
-     2   1 0 1     -0.205490      0.000000      5.216024
-     2   0 2 0    -41.197257      0.000000    414.372138
-     2   0 1 1     -2.366087      0.000000     45.444634
-     2   0 0 2    -20.718508      0.000000     24.728179
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -25.289280      0.000000    116.811443
+     2   1 1 0     -8.235869      0.000000      0.843961
+     2   1 0 1    -11.300705      0.000000    182.994325
+     2   0 2 0   -136.508313      0.000000   1323.731907
+     2   0 1 1    -35.852292      0.000000    224.788428
+     2   0 0 2    -46.532236      0.000000    348.933271
 
                               NWChem Gradients Module
                               -----------------------
@@ -162671,1384 +108008,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.180297   2.002583   0.061407   -0.002669  -0.055098  -0.017862
-   2 F       0.141300   5.031749   1.365321    0.023728   0.028331   0.048076
-   3 H       0.828371   1.828277   1.726952   -0.011704   0.043695  -0.009713
-   4 H       0.774584   1.778359  -1.743103   -0.000206  -0.016462  -0.013350
-   5 H      -2.132642   1.374734  -0.029430   -0.008100  -0.017029  -0.009146
-   6 Cl      0.597675  -3.010262   0.334929   -0.001048   0.016563   0.001996
+   1 C      -0.627570   0.857742  -1.246922    0.096290  -0.050814  -0.017246
+   2 F       1.942117   9.885446   4.945243    0.000038   0.000107   0.000101
+   3 H       0.348977   3.725182   0.909942    0.024091   0.069449   0.036176
+   4 H       0.764565   0.976985  -2.724277   -0.045344   0.000442   0.036766
+   5 H      -3.318829  -0.062899  -2.794886   -0.075832  -0.017680  -0.056947
+   6 Cl      2.011453  -4.999905   2.466772    0.000758  -0.001505   0.001151
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.39   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     4
- neb: final energy  -595.68888431920311     
- neb: running bead                     5
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.15704795    1.64964172    0.01645389     2.000
-     2    0.36715059    5.15182351    1.78088047     1.720
-     3    0.78856442    2.03978715    1.70805704     1.300
-     4    0.78199981    1.73850176   -1.77861661     1.300
-     5   -2.15917534    1.33618348   -0.04616050     1.300
-     6    0.57615145   -2.85824717    0.32206342     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   155 )     155
-    2 (     24,   415 )     415
-    3 (      8,    88 )      88
-    4 (     12,   161 )     161
-    5 (     16,   147 )     147
-    6 (     28,   482 )     482
- number of -cosmo- surface points =      107
- molecular surface =     89.193 angstrom**2
- molecular volume  =     54.809 angstrom**3
- G(cav/disp)       =      1.306 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     356.2s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     356.2s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42386
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.906D+04 #integrals = 1.771D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6439685449  1.98D-02  6.75D-03    349.5
-                 2     -595.6440246258  1.37D-03  1.08D-03    349.6
-                 3     -595.6440253167  2.36D-04  1.88D-04    349.7
-                 4     -595.6440255669  4.08D-05  3.17D-05    349.8
-                 5     -595.6440254211  2.25D-06  1.40D-06    349.9
-                 6     -595.6440255879  1.16D-06  5.54D-07    349.9
-                 7     -595.6440254689  1.51D-06  9.90D-07    350.0
-                 8     -595.6440255972  8.44D-07  3.85D-07    350.0
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6440255972
- (electrostatic) solvation energy =       595.6440255972 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.644025597217
-      One-electron energy =  -1002.541448614488
-      Two-electron energy =    319.267254280957
- Nuclear repulsion energy =     81.127147817990
-             COSMO energy =      6.503020918323
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0056
-    2  -25.9059
-    3  -11.2517
-    4  -10.3949
-    5   -7.8581
-    6   -7.8570
-    7   -7.8570
-    8   -1.3176
-    9   -0.9941
-   10   -0.9244
-   11   -0.6348
-   12   -0.6138
-   13   -0.4319
-   14   -0.4201
-   15   -0.4137
-   16   -0.3869
-   17   -0.3867
-   18   -0.3493
-   19    0.1400
-   20    0.2965
-   21    0.3473
-   22    0.3902
-   23    0.7403
-   24    0.8334
-   25    0.8347
-   26    0.9238
-   27    0.9536
-   28    0.9624
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.317637D+00
-              MO Center=  1.9D-01,  2.7D+00,  9.3D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.813535  2 F  s                 10     -0.251357  2 F  s          
-    11      0.233051  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.941037D-01
-              MO Center=  1.7D-01, -7.3D-01,  1.1D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.464570  6 Cl s                 34      0.433303  6 Cl s          
-    26     -0.380773  6 Cl s                  6      0.330836  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.243500D-01
-              MO Center=  3.1D-02,  1.4D-01,  5.0D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.512996  1 C  s                 34     -0.353283  6 Cl s          
-    30     -0.314753  6 Cl s                 26      0.269544  6 Cl s          
-     2      0.196893  1 C  s                  1     -0.177411  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.347990D-01
-              MO Center=  2.5D-02,  1.1D+00,  2.4D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.345404  1 C  pz                 9      0.262097  1 C  pz         
-    19      0.247595  3 H  s                  3      0.198446  1 C  px         
-     7      0.151746  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.137640D-01
-              MO Center= -2.0D-01,  8.4D-01, -1.9D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.346719  1 C  px                 7      0.257764  1 C  px         
-    21      0.230436  4 H  s                 23     -0.229252  5 H  s          
-     5     -0.205839  1 C  pz                22      0.166281  4 H  s          
-    24     -0.165869  5 H  s                  9     -0.153389  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.318763D-01
-              MO Center=  2.0D-01,  5.4D-01,  4.5D-01, r^2= 4.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.363484  6 Cl py                36      0.330912  6 Cl py         
-    18      0.258085  2 F  pz                17      0.247234  2 F  py         
-     8     -0.227506  1 C  py                14      0.213711  2 F  pz         
-    13      0.204805  2 F  py                28     -0.172774  6 Cl py         
-
- Vector   14  Occ=2.000000D+00  E=-4.200951D-01
-              MO Center=  1.9D-01,  2.7D+00,  9.2D-01, r^2= 6.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.536454  2 F  px                12      0.439545  2 F  px         
-    18     -0.320294  2 F  pz                14     -0.262397  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.137351D-01
-              MO Center=  1.9D-01,  2.4D+00,  8.6D-01, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.404510  2 F  pz                14      0.332544  2 F  pz         
-    17     -0.324785  2 F  py                16      0.290595  2 F  px         
-    13     -0.268531  2 F  py                12      0.239157  2 F  px         
-    20      0.186383  3 H  s                  6     -0.180002  1 C  s          
-
- Vector   16  Occ=2.000000D+00  E=-3.869084D-01
-              MO Center=  3.0D-01, -1.4D+00,  1.9D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.538363  6 Cl pz                33      0.531201  6 Cl pz         
-    29     -0.251922  6 Cl pz                35      0.165265  6 Cl px         
-    31      0.162258  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.866964D-01
-              MO Center=  3.0D-01, -1.5D+00,  1.7D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.541710  6 Cl px                31      0.535249  6 Cl px         
-    27     -0.253755  6 Cl px                37     -0.165834  6 Cl pz         
-    33     -0.164129  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.492896D-01
-              MO Center=  2.5D-01,  7.0D-01,  5.7D-01, r^2= 5.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36     -0.425536  6 Cl py                17      0.418216  2 F  py         
-    32     -0.378297  6 Cl py                13      0.333610  2 F  py         
-    18      0.185040  2 F  pz                28      0.181176  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 1.400143D-01
-              MO Center= -3.3D-02,  8.2D-01,  9.0D-02, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.729980  1 C  py                 4      0.441853  1 C  py         
-    36      0.319532  6 Cl py                17      0.218714  2 F  py         
-    32      0.198043  6 Cl py                18      0.160536  2 F  pz         
-    15     -0.150635  2 F  s          
-
- Vector   20  Occ=0.000000D+00  E= 2.965223D-01
-              MO Center= -3.0D-01,  8.2D-01, -3.6D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.132465  1 C  s                 24     -1.280085  5 H  s          
-    22     -1.270838  4 H  s                 20     -0.543933  3 H  s          
-     9     -0.377979  1 C  pz                 7     -0.221817  1 C  px         
-     1     -0.159035  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.472544D-01
-              MO Center= -3.5D-01,  8.1D-01, -4.8D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.533241  4 H  s                 24     -1.516540  5 H  s          
-     7     -1.219718  1 C  px                 9      0.733081  1 C  pz         
-     3     -0.260985  1 C  px                 8     -0.165250  1 C  py         
-     5      0.156574  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.902439D-01
-              MO Center=  3.8D-01,  1.0D+00,  8.5D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.207996  3 H  s                  9     -1.306602  1 C  pz         
-     7     -0.749800  1 C  px                 6     -0.693563  1 C  s          
-    24     -0.625040  5 H  s                 22     -0.599973  4 H  s          
-     8     -0.246216  1 C  py                 5     -0.215469  1 C  pz         
-    15     -0.168229  2 F  s          
-
- Vector   23  Occ=0.000000D+00  E= 7.402744D-01
-              MO Center=  3.5D-01, -1.8D+00,  1.9D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.736295  6 Cl s                 34     -1.612973  6 Cl s          
-    26     -0.410811  6 Cl s                 32     -0.365833  6 Cl py         
-    36      0.320598  6 Cl py                 6     -0.202114  1 C  s          
-     4     -0.152242  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.334031D-01
-              MO Center=  1.6D-01, -9.7D-01,  1.4D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.081571  6 Cl pz                37     -0.964158  6 Cl pz         
-     9     -0.703561  1 C  pz                29     -0.316202  6 Cl pz         
-     5      0.313681  1 C  pz                21     -0.272188  4 H  s          
-    19      0.243453  3 H  s                 22     -0.168232  4 H  s          
-    20      0.162690  3 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.346996D-01
-              MO Center=  2.7D-01, -9.4D-01,  1.2D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.066331  6 Cl px                35     -0.951987  6 Cl px         
-     7     -0.662652  1 C  px                27     -0.311631  6 Cl px         
-     3      0.308446  1 C  px                23     -0.300444  5 H  s          
-    32      0.189874  6 Cl py                24     -0.175974  5 H  s          
-    36     -0.171933  6 Cl py                19      0.162733  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 9.237954D-01
-              MO Center=  1.6D-01, -8.6D-01,  6.7D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36     -1.214689  6 Cl py                32      1.110494  6 Cl py         
-    34     -0.590873  6 Cl s                 30      0.517432  6 Cl s          
-     8     -0.429891  1 C  py                21      0.315176  4 H  s          
-    28     -0.312586  6 Cl py                23      0.304758  5 H  s          
-     9      0.287572  1 C  pz                 7      0.203355  1 C  px         
-
- Vector   27  Occ=0.000000D+00  E= 9.536130D-01
-              MO Center=  1.1D-01,  3.3D-01,  1.6D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.236288  1 C  px                 3     -0.642192  1 C  px         
-    35     -0.628611  6 Cl px                31      0.559442  6 Cl px         
-     9     -0.536114  1 C  pz                23      0.443402  5 H  s          
-    21     -0.388412  4 H  s                 37      0.284168  6 Cl pz         
-     5      0.281034  1 C  pz                33     -0.253520  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.623993D-01
-              MO Center= -8.3D-02,  2.0D-01, -5.4D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.316456  1 C  pz                 5     -0.662413  1 C  pz         
-    37     -0.620781  6 Cl pz                 7      0.588700  1 C  px         
-    33      0.550410  6 Cl pz                19     -0.436134  3 H  s          
-     3     -0.320223  1 C  px                35     -0.294092  6 Cl px         
-    31      0.266952  6 Cl px                20     -0.254801  3 H  s          
-
-
- center of mass
- --------------
- x =   0.35721954 y =   0.33159502 z =   0.65481092
-
- moments of inertia (a.u.)
- ------------------
-         864.464761262696          32.848109744590          -2.798278325502
-          32.848109744590          52.036271859432        -127.794530256294
-          -2.798278325502        -127.794530256294         835.634053618887
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.38   1.99  0.43  1.41  1.14  1.41
-    2 F    9     9.70   1.98  0.43  2.45  1.57  3.26
-    3 H    1     0.66   0.46  0.20
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.72   0.48  0.24
-    6 Cl  17    17.82   2.00  1.96  5.91  1.06  2.94  0.97  2.99
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.857306      0.000000     11.568031
-     1   0 1 0     -0.295151      0.000000     12.788532
-     1   0 0 1     -1.561664      0.000000     21.485006
-
-     2   2 0 0    -19.820222      0.000000     12.899734
-     2   1 1 0      0.113169      0.000000    -12.443340
-     2   1 0 1     -0.597332      0.000000      9.079335
-     2   0 2 0    -44.881782      0.000000    403.050789
-     2   0 1 1     -5.657699      0.000000     67.417034
-     2   0 0 2    -21.727847      0.000000     36.391831
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.157048   1.649642   0.016454   -0.002505  -0.008946  -0.006772
-   2 F       0.367151   5.151824   1.780880    0.010515   0.006071   0.019732
-   3 H       0.788564   2.039787   1.708057   -0.005854   0.014832  -0.006748
-   4 H       0.782000   1.738502  -1.778617   -0.000745  -0.007594  -0.005413
-   5 H      -2.159175   1.336183  -0.046161   -0.002440  -0.008284  -0.004074
-   6 Cl      0.576151  -2.858247   0.322063    0.001029   0.003919   0.003276
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     5
- neb: final energy  -595.64402559721691     
- neb: running bead                     6
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.12628542    1.35594730   -0.00020794     2.000
-     2    0.64156372    5.17140427    2.25161079     1.720
-     3    0.72875148    2.23482921    1.65272630     1.300
-     4    0.77356509    1.70396420   -1.79051070     1.300
-     5   -2.15820564    1.30867146   -0.06101543     1.300
-     6    0.55425667   -2.65804375    0.31282037     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   158 )     158
-    2 (     26,   442 )     442
-    3 (      5,    53 )      53
-    4 (     11,   168 )     168
-    5 (     16,   161 )     161
-    6 (     28,   469 )     469
- number of -cosmo- surface points =      106
- molecular surface =     89.460 angstrom**2
- molecular volume  =     54.931 angstrom**3
- G(cav/disp)       =      1.307 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     357.3s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     357.3s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 107 long, buffer is 106
-rtdb_seq_get: "cosmo:qrawe" is 107 long, buffer is 106
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42386
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.913D+04 #integrals = 1.786D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6423557708  3.20D-02  9.09D-03    350.6
-                 2     -595.6424886579  2.70D-03  1.80D-03    350.7
-                 3     -595.6424929164  5.65D-04  4.20D-04    350.8
-                 4     -595.6424927068  1.20D-04  9.04D-05    350.9
-                 5     -595.6424928857  2.19D-05  1.51D-05    351.0
-                 6     -595.6424928805  1.57D-06  1.21D-06    351.0
-                 7     -595.6424930069  1.17D-06  5.51D-07    351.1
-                 8     -595.6424930037  1.25D-06  6.22D-07    351.2
-                 9     -595.6424929933  6.01D-07  3.15D-07    351.3
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6424929933
- (electrostatic) solvation energy =       595.6424929933 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.642492993321
-      One-electron energy =  -1004.947004376079
-      Two-electron energy =    320.440058744139
- Nuclear repulsion energy =     82.410928803548
-             COSMO energy =      6.453523835072
-
-        Time for solution =      0.8s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0472
-    2  -25.8429
-    3  -11.2271
-    4  -10.4376
-    5   -7.9011
-    6   -7.8989
-    7   -7.8989
-    8   -1.2693
-    9   -1.0367
-   10   -0.9111
-   11   -0.6014
-   12   -0.6004
-   13   -0.4514
-   14   -0.4169
-   15   -0.4148
-   16   -0.3736
-   17   -0.3691
-   18   -0.3352
-   19    0.1458
-   20    0.3043
-   21    0.3484
-   22    0.4400
-   23    0.7350
-   24    0.8148
-   25    0.8185
-   26    0.8949
-   27    0.9612
-   28    0.9779
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.269250D+00
-              MO Center=  3.4D-01,  2.7D+00,  1.2D+00, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.819173  2 F  s                 10     -0.251803  2 F  s          
-    11      0.230075  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.036705D+00
-              MO Center=  2.0D-01, -9.0D-01,  1.2D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.507624  6 Cl s                 34      0.444980  6 Cl s          
-    26     -0.409787  6 Cl s                  6      0.286750  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.111248D-01
-              MO Center= -2.0D-02,  3.2D-01, -2.2D-03, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.572370  1 C  s                 34     -0.312837  6 Cl s          
-    30     -0.266420  6 Cl s                 26      0.226476  6 Cl s          
-     2      0.197211  1 C  s                  1     -0.188442  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.013942D-01
-              MO Center=  8.7D-02,  9.6D-01,  2.4D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.349788  1 C  pz                 9      0.292257  1 C  pz         
-    19      0.235366  3 H  s                  3      0.150181  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.004129D-01
-              MO Center= -2.1D-01,  6.9D-01, -1.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.353760  1 C  px                 7      0.272968  1 C  px         
-    23     -0.235907  5 H  s                 21      0.212447  4 H  s          
-    24     -0.178975  5 H  s                  5     -0.164787  1 C  pz         
-    22      0.162309  4 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.513764D-01
-              MO Center=  2.2D-01, -6.2D-01,  2.1D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.472166  6 Cl py                36      0.415290  6 Cl py         
-    28     -0.224229  6 Cl py                 8     -0.205067  1 C  py         
-     4     -0.166143  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.168800D-01
-              MO Center=  2.9D-01, -1.2D+00,  2.0D-01, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.503234  6 Cl pz                37      0.480241  6 Cl pz         
-    31      0.270074  6 Cl px                35      0.257627  6 Cl px         
-    29     -0.235669  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.147533D-01
-              MO Center=  2.8D-01, -1.3D+00,  1.6D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.506021  6 Cl px                35      0.483743  6 Cl px         
-    33     -0.272507  6 Cl pz                37     -0.260577  6 Cl pz         
-    27     -0.236835  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.736167D-01
-              MO Center=  3.4D-01,  2.7D+00,  1.2D+00, r^2= 4.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.551365  2 F  px                12      0.441429  2 F  px         
-    18     -0.315560  2 F  pz                14     -0.252752  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.690842D-01
-              MO Center=  3.4D-01,  2.6D+00,  1.2D+00, r^2= 8.5D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.501041  2 F  pz                14      0.399008  2 F  pz         
-    16      0.314710  2 F  px                12      0.252001  2 F  px         
-    20      0.202041  3 H  s                 17     -0.197683  2 F  py         
-    13     -0.167346  2 F  py         
-
- Vector   18  Occ=2.000000D+00  E=-3.352179D-01
-              MO Center=  3.1D-01,  2.0D+00,  9.7D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.528649  2 F  py                13      0.424441  2 F  py         
-     6      0.259547  1 C  s                 36     -0.223497  6 Cl py         
-    18      0.204269  2 F  pz                 9      0.201206  1 C  pz         
-    32     -0.187100  6 Cl py                14      0.162079  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.457662D-01
-              MO Center=  2.4D-02,  2.3D-01,  5.1D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.804455  1 C  py                36      0.548922  6 Cl py         
-     6     -0.450862  1 C  s                  4      0.403928  1 C  py         
-    32      0.273252  6 Cl py                34      0.255049  6 Cl s          
-    30      0.155626  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.042958D-01
-              MO Center= -3.4D-01,  8.0D-01, -4.4D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.047096  1 C  s                 24     -1.338817  5 H  s          
-    22     -1.329791  4 H  s                  9     -0.532565  1 C  pz         
-     7     -0.346653  1 C  px                20     -0.343030  3 H  s          
-     8      0.199511  1 C  py         
-
- Vector   21  Occ=0.000000D+00  E= 3.484092D-01
-              MO Center= -3.5D-01,  7.9D-01, -4.8D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.522917  4 H  s                 24     -1.512834  5 H  s          
-     7     -1.234670  1 C  px                 9      0.734821  1 C  pz         
-     3     -0.252227  1 C  px                 8     -0.168111  1 C  py         
-     5      0.150396  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 4.400162D-01
-              MO Center=  3.9D-01,  1.1D+00,  8.7D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.220897  3 H  s                  9     -1.181091  1 C  pz         
-     6     -0.908523  1 C  s                  7     -0.634438  1 C  px         
-     8     -0.476353  1 C  py                24     -0.416428  5 H  s          
-    22     -0.409195  4 H  s                 15     -0.337043  2 F  s          
-    17      0.304245  2 F  py                 5     -0.202304  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.350137D-01
-              MO Center=  3.5D-01, -1.7D+00,  1.9D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.707373  6 Cl s                 34     -1.644934  6 Cl s          
-    32     -0.470066  6 Cl py                26     -0.392780  6 Cl s          
-    36      0.352121  6 Cl py                 6     -0.150049  1 C  s          
-
- Vector   24  Occ=0.000000D+00  E= 8.147656D-01
-              MO Center=  2.4D-01, -1.1D+00,  1.7D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.014165  6 Cl pz                37     -0.911734  6 Cl pz         
-    31      0.459679  6 Cl px                35     -0.409877  6 Cl px         
-     9     -0.378630  1 C  pz                29     -0.294877  6 Cl pz         
-    19      0.262352  3 H  s                  5      0.237217  1 C  pz         
-    36     -0.196375  6 Cl py                32      0.187757  6 Cl py         
-
- Vector   25  Occ=0.000000D+00  E= 8.185011D-01
-              MO Center=  2.5D-01, -1.1D+00,  1.5D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.011392  6 Cl px                35     -0.912511  6 Cl px         
-    33     -0.484545  6 Cl pz                37      0.438049  6 Cl pz         
-     7     -0.392693  1 C  px                27     -0.293794  6 Cl px         
-    23     -0.233535  5 H  s                  3      0.222953  1 C  px         
-    21      0.219088  4 H  s                  9      0.192208  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.949219D-01
-              MO Center=  1.5D-01, -7.2D-01,  6.8D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.401652  6 Cl py                34      1.059403  6 Cl s          
-    32     -1.039711  6 Cl py                 8      0.831171  1 C  py         
-    30     -0.784762  6 Cl s                 28      0.286907  6 Cl py         
-     4     -0.264207  1 C  py                21     -0.253487  4 H  s          
-    35     -0.248620  6 Cl px                23     -0.246000  5 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.611879D-01
-              MO Center=  9.3D-02,  3.5D-01,  1.6D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.270912  1 C  px                 3     -0.654125  1 C  px         
-     9     -0.651003  1 C  pz                35     -0.592399  6 Cl px         
-    23      0.466903  5 H  s                 31      0.447718  6 Cl px         
-    21     -0.430180  4 H  s                  5      0.333340  1 C  pz         
-    37      0.307403  6 Cl pz                33     -0.233217  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.778862D-01
-              MO Center= -9.0D-02,  2.1D-01, -1.1D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.304100  1 C  pz                 5     -0.698354  1 C  pz         
-     7      0.646786  1 C  px                37     -0.612337  6 Cl pz         
-    33      0.459767  6 Cl pz                19     -0.426725  3 H  s          
-     3     -0.370693  1 C  px                35     -0.325063  6 Cl px         
-    21      0.296891  4 H  s                 23      0.245467  5 H  s          
-
-
- center of mass
- --------------
- x =   0.42605664 y =   0.38932143 z =   0.77565674
-
- moments of inertia (a.u.)
- ------------------
-         840.654846933244           1.860038137681         -10.658515074132
-           1.860038137681          76.281695719766        -171.870877267423
-         -10.658515074132        -171.870877267423         788.498690166839
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.54   1.99  0.40  1.45  1.20  1.50
-    2 F    9     9.80   1.98  0.42  2.47  1.58  3.35
-    3 H    1     0.63   0.42  0.22
-    4 H    1     0.73   0.48  0.26
-    5 H    1     0.73   0.48  0.26
-    6 Cl  17    17.56   2.00  1.96  5.91  1.08  2.95  0.93  2.73
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.956119      0.000000     13.782835
-     1   0 1 0     -1.819787      0.000000     14.739043
-     1   0 0 1     -2.051256      0.000000     25.382396
-
-     2   2 0 0    -19.926739      0.000000     14.809865
-     2   1 1 0     -1.782203      0.000000      3.909976
-     2   1 0 1     -1.348049      0.000000     15.899665
-     2   0 2 0    -45.145159      0.000000    381.441276
-     2   0 1 1     -8.956571      0.000000     91.221627
-     2   0 0 2    -23.652436      0.000000     53.232478
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.126285   1.355947  -0.000208   -0.003749   0.015219  -0.003479
-   2 F       0.641564   5.171404   2.251611   -0.000599   0.000132  -0.000722
-   3 H       0.728751   2.234829   1.652726    0.003663  -0.003649   0.004593
-   4 H       0.773565   1.703964  -1.790511    0.001504   0.001060  -0.002892
-   5 H      -2.158206   1.308671  -0.061015   -0.003203  -0.000718  -0.000063
-   6 Cl      0.554257  -2.658044   0.312820    0.002384  -0.012044   0.002562
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.39   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     6
- neb: final energy  -595.64249299332062     
- neb: running bead                     7
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.12203918    1.26971560   -0.00083924     2.000
-     2    1.01187984    5.02414357    2.81712691     1.720
-     3    0.70313263    2.31597603    1.62307892     1.300
-     4    0.75181328    1.67922800   -1.79383798     1.300
-     5   -2.15736447    1.29878514   -0.06894648     1.300
-     6    0.54241870   -2.51182271    0.33863441     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   166 )     166
-    2 (     28,   456 )     456
-    3 (      4,    18 )      18
-    4 (     11,   169 )     169
-    5 (     16,   162 )     162
-    6 (     28,   463 )     463
- number of -cosmo- surface points =      108
- molecular surface =     89.312 angstrom**2
- molecular volume  =     55.003 angstrom**3
- G(cav/disp)       =      1.307 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     358.6s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     358.6s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42386
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.920D+04 #integrals = 1.801D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6484619358  2.09D-02  6.55D-03    351.9
-                 2     -595.6485119323  1.41D-03  1.12D-03    352.0
-                 3     -595.6485132524  2.95D-04  2.40D-04    352.1
-                 4     -595.6485135783  6.18D-05  5.03D-05    352.2
-                 5     -595.6485138693  9.19D-06  6.78D-06    352.3
-                 6     -595.6485137868  1.36D-06  8.52D-07    352.3
-                 7     -595.6485138162  1.67D-07  6.86D-08    352.4
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6485138162
- (electrostatic) solvation energy =       595.6485138162 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.648513816188
-      One-electron energy =  -1006.715767520789
-      Two-electron energy =    321.251253619715
- Nuclear repulsion energy =     83.342023454395
-             COSMO energy =      6.473976630491
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0637
-    2  -25.8332
-    3  -11.2115
-    4  -10.4553
-    5   -7.9190
-    6   -7.9162
-    7   -7.9161
-    8   -1.2606
-    9   -1.0609
-   10   -0.9026
-   11   -0.5932
-   12   -0.5882
-   13   -0.4701
-   14   -0.4278
-   15   -0.4247
-   16   -0.3661
-   17   -0.3645
-   18   -0.3329
-   19    0.1616
-   20    0.3092
-   21    0.3489
-   22    0.4789
-   23    0.7334
-   24    0.8113
-   25    0.8146
-   26    0.8762
-   27    0.9626
-   28    0.9861
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.260626D+00
-              MO Center=  5.3D-01,  2.6D+00,  1.5D+00, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.819025  2 F  s                 10     -0.251977  2 F  s          
-    11      0.230091  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.060881D+00
-              MO Center=  2.0D-01, -8.5D-01,  1.3D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.513740  6 Cl s                 34      0.432671  6 Cl s          
-    26     -0.411683  6 Cl s                  6      0.289971  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.025955D-01
-              MO Center= -2.7D-02,  3.1D-01, -1.0D-02, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.590973  1 C  s                 34     -0.315905  6 Cl s          
-    30     -0.266490  6 Cl s                 26      0.223875  6 Cl s          
-     1     -0.188189  1 C  s                  2      0.188195  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-5.932305D-01
-              MO Center= -1.7D-01,  6.2D-01, -2.0D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.324063  1 C  px                 7      0.256763  1 C  px         
-    21      0.221340  4 H  s                 23     -0.217122  5 H  s          
-     5     -0.199246  1 C  pz                22      0.172443  4 H  s          
-    24     -0.169844  5 H  s                  9     -0.158801  1 C  pz         
-
- Vector   12  Occ=2.000000D+00  E=-5.881667D-01
-              MO Center=  7.7D-02,  8.8D-01,  3.0D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.314046  1 C  pz                 9      0.279597  1 C  pz         
-    19      0.227701  3 H  s                  3      0.181110  1 C  px         
-     7      0.160214  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.700967D-01
-              MO Center=  2.0D-01, -7.0D-01,  1.7D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.483010  6 Cl py                36      0.397698  6 Cl py         
-    28     -0.228458  6 Cl py                 8     -0.215059  1 C  py         
-     4     -0.194516  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.278101D-01
-              MO Center=  2.9D-01, -1.1D+00,  2.4D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.498582  6 Cl pz                37      0.464179  6 Cl pz         
-    31      0.278090  6 Cl px                35      0.258675  6 Cl px         
-    29     -0.232136  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.247203D-01
-              MO Center=  2.6D-01, -1.2D+00,  1.6D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.503044  6 Cl px                35      0.470028  6 Cl px         
-    33     -0.282901  6 Cl pz                37     -0.264327  6 Cl pz         
-    27     -0.234055  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.661381D-01
-              MO Center=  5.3D-01,  2.7D+00,  1.5D+00, r^2= 4.5D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.573554  2 F  px                12      0.457506  2 F  px         
-    18     -0.282895  2 F  pz                14     -0.226207  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.645063D-01
-              MO Center=  5.3D-01,  2.6D+00,  1.5D+00, r^2= 5.7D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.502962  2 F  pz                14      0.397665  2 F  pz         
-    17     -0.277915  2 F  py                16      0.275870  2 F  px         
-    13     -0.228987  2 F  py                12      0.218882  2 F  px         
-
- Vector   18  Occ=2.000000D+00  E=-3.328538D-01
-              MO Center=  4.5D-01,  2.1D+00,  1.2D+00, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.497659  2 F  py                13      0.404446  2 F  py         
-     6      0.314153  1 C  s                 18      0.254864  2 F  pz         
-     9      0.240447  1 C  pz                20     -0.233039  3 H  s          
-    14      0.206519  2 F  pz                 5      0.155356  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.615829D-01
-              MO Center=  4.7D-02,  3.3D-02,  5.4D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.860231  1 C  py                36      0.681345  6 Cl py         
-     6     -0.634784  1 C  s                 34      0.375477  6 Cl s          
-     4      0.369640  1 C  py                32      0.294067  6 Cl py         
-    30      0.156750  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.091973D-01
-              MO Center= -3.7D-01,  7.8D-01, -4.6D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.986275  1 C  s                 24     -1.369526  5 H  s          
-    22     -1.347391  4 H  s                  9     -0.610389  1 C  pz         
-     7     -0.408621  1 C  px                 8      0.257468  1 C  py         
-    20     -0.233563  3 H  s                 30      0.164777  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.489208D-01
-              MO Center= -3.4D-01,  7.7D-01, -4.7D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.521266  4 H  s                 24     -1.498312  5 H  s          
-     7     -1.234515  1 C  px                 9      0.741361  1 C  pz         
-     3     -0.246979  1 C  px                 8     -0.165377  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.789419D-01
-              MO Center=  3.8D-01,  1.1D+00,  8.5D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.213268  3 H  s                  9     -1.116197  1 C  pz         
-     6     -0.982217  1 C  s                  7     -0.585769  1 C  px         
-     8     -0.582492  1 C  py                15     -0.398188  2 F  s          
-    17      0.343027  2 F  py                24     -0.314921  5 H  s          
-    22     -0.311261  4 H  s                  5     -0.198212  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.333694D-01
-              MO Center=  3.5D-01, -1.7D+00,  2.1D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.699060  6 Cl s                 34     -1.684874  6 Cl s          
-    32     -0.501249  6 Cl py                26     -0.384143  6 Cl s          
-    36      0.331704  6 Cl py                 8     -0.218545  1 C  py         
-    28      0.151341  6 Cl py         
-
- Vector   24  Occ=0.000000D+00  E= 8.113125D-01
-              MO Center=  2.7D-01, -1.1D+00,  2.1D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.016706  6 Cl pz                37     -0.928792  6 Cl pz         
-    31      0.498499  6 Cl px                35     -0.449553  6 Cl px         
-    29     -0.294146  6 Cl pz                36     -0.269825  6 Cl py         
-     9     -0.242010  1 C  pz                32      0.241169  6 Cl py         
-    19      0.239458  3 H  s                  5      0.192156  1 C  pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.146426D-01
-              MO Center=  2.5D-01, -1.1D+00,  1.6D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.018218  6 Cl px                35     -0.932134  6 Cl px         
-    33     -0.532242  6 Cl pz                37      0.488131  6 Cl pz         
-    27     -0.294409  6 Cl px                 7     -0.286208  1 C  px         
-    23     -0.206724  5 H  s                 21      0.200476  4 H  s          
-     3      0.180807  1 C  px                 9      0.155224  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.762445D-01
-              MO Center=  1.6D-01, -7.5D-01,  8.7D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.492242  6 Cl py                34      1.256986  6 Cl s          
-    32     -1.014051  6 Cl py                 8      0.956300  1 C  py         
-    30     -0.862110  6 Cl s                 35     -0.310821  6 Cl px         
-     6     -0.305901  1 C  s                  4     -0.300179  1 C  py         
-    28      0.279875  6 Cl py                31      0.228474  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.626377D-01
-              MO Center=  7.0D-02,  3.9D-01,  1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.261035  1 C  px                 9     -0.707082  1 C  pz         
-     3     -0.654187  1 C  px                35     -0.558853  6 Cl px         
-    23      0.476975  5 H  s                 21     -0.458681  4 H  s          
-    31      0.376452  6 Cl px                 5      0.365628  1 C  pz         
-    37      0.317419  6 Cl pz                33     -0.214887  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.860625D-01
-              MO Center= -1.0D-01,  3.0D-01, -1.3D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.289839  1 C  pz                 5     -0.711346  1 C  pz         
-     7      0.704880  1 C  px                37     -0.565676  6 Cl pz         
-     3     -0.410489  1 C  px                19     -0.403399  3 H  s          
-    33      0.376363  6 Cl pz                21      0.323551  4 H  s          
-    35     -0.317259  6 Cl px                23      0.301283  5 H  s          
-
-
- center of mass
- --------------
- x =   0.52209150 y =   0.40856419 z =   0.94376320
-
- moments of inertia (a.u.)
- ------------------
-         817.201532471619         -32.454903037504         -26.528129157468
-         -32.454903037504         116.111482741672        -213.200137827717
-         -26.528129157468        -213.200137827717         734.835565664617
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.66   1.99  0.38  1.48  1.24  1.57
-    2 F    9     9.81   1.98  0.42  2.47  1.57  3.36
-    3 H    1     0.63   0.40  0.23
-    4 H    1     0.74   0.47  0.27
-    5 H    1     0.74   0.47  0.27
-    6 Cl  17    17.42   2.00  1.96  5.91  1.09  2.96  0.91  2.59
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.192453      0.000000     16.893383
-     1   0 1 0     -2.275445      0.000000     15.428589
-     1   0 0 1     -2.530609      0.000000     30.866186
-
-     2   2 0 0    -20.426875      0.000000     20.020016
-     2   1 1 0     -3.522886      0.000000     21.751874
-     2   1 0 1     -2.565502      0.000000     28.719899
-     2   0 2 0    -43.211942      0.000000    353.978935
-     2   0 1 1    -11.303270      0.000000    113.573636
-     2   0 0 2    -26.181639      0.000000     79.232279
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.122039   1.269716  -0.000839   -0.002126   0.007341  -0.002270
-   2 F       1.011880   5.024144   2.817127   -0.001470   0.003372  -0.002295
-   3 H       0.703133   2.315976   1.623079    0.003742  -0.004553   0.004668
-   4 H       0.751813   1.679228  -1.793838    0.001882   0.002161  -0.001251
-   5 H      -2.157364   1.298785  -0.068946   -0.002575   0.000700   0.001211
-   6 Cl      0.542419  -2.511823   0.338634    0.000546  -0.009022  -0.000062
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.40   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.41   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     7
- neb: final energy  -595.64851381618826     
+ neb: final energy  -595.26809926342526     
  neb: running bead                     8
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.61669620    0.81133059   -1.26524052     2.000
+     2    2.33925520   11.11306738    5.74608717     1.720
+     3    0.48927681    4.15838609    1.19165872     1.300
+     4    0.71490932    1.02797874   -2.81988516     1.300
+     5   -3.65670577   -0.18004881   -3.33237195     1.300
+     6    2.39549174   -5.90973824    3.12619569     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     27,     0 )       0
+    2 (     32,     0 )       0
+    3 (     27,     0 )       0
+    4 (     14,     0 )       0
+    5 (     23,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      155
+ molecular surface =    161.191 angstrom**2
+ molecular volume  =     96.432 angstrom**3
+ G(cav/disp)       =      1.666 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -164057,31 +108078,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.12189185    1.26283524    0.00009389     2.000
-     2    1.40564217    4.79299527    3.40109843     1.720
-     3    0.69650047    2.32570078    1.61576204     1.300
-     4    0.74115404    1.67811954   -1.79477192     1.300
-     5   -2.15427224    1.29853223   -0.08073446     1.300
-     6    0.56668720   -2.41021766    0.39403107     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   183 )     183
-    2 (     29,   473 )     473
-    3 (      2,     3 )       3
-    4 (     11,   169 )     169
-    5 (     16,   162 )     162
-    6 (     28,   463 )     463
- number of -cosmo- surface points =      107
- molecular surface =     91.136 angstrom**2
- molecular volume  =     56.244 angstrom**3
- G(cav/disp)       =      1.316 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -164117,7 +108113,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at     359.7s
+ Forming initial guess at     357.6s
 
 
  Loading old vectors from job with title :
@@ -164125,7 +108121,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     359.7s
+ Starting SCF solution at     357.6s
 
 
 
@@ -164138,290 +108134,271 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 107
-rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 107
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42386
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.867D+04 #integrals = 1.798D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6521055743  1.03D-02  4.23D-03    353.0
-                 2     -595.6521190705  4.98D-04  4.09D-04    353.1
-                 3     -595.6521191172  9.98D-05  8.28D-05    353.2
-                 4     -595.6521188878  1.86D-05  1.49D-05    353.3
-                 5     -595.6521188614  1.91D-06  1.19D-06    353.3
-                 6     -595.6521189416  6.42D-07  3.99D-07    353.4
+                 1     -595.1710747267  3.15D-02  9.34D-03    357.6
+                 2     -595.1713002698  1.12D-03  7.29D-04    357.8
+                 3     -595.1713007954  2.05D-04  1.43D-04    358.1
+                 4     -595.1713008229  1.05D-04  4.74D-05    358.5
+                 5     -595.1713008296  3.53D-05  2.79D-05    358.7
+                 6     -595.1713008321  1.37D-05  8.86D-06    359.0
+                 7     -595.1713008152  6.51D-06  5.78D-06    359.2
+                 8     -595.1713008470  2.28D-06  1.74D-06    359.4
+                 9     -595.1713008251  1.00D-06  5.58D-07    359.5
+                10     -595.1713008285  4.17D-07  3.76D-07    359.7
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6521189416
- (electrostatic) solvation energy =       595.6521189416 (******** kcal/mol)
+                 sol phase energy =      -595.1713008285
+ (electrostatic) solvation energy =       595.1713008285 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.652118941588
-      One-electron energy =  -1006.822817913191
-      Two-electron energy =    321.267340801990
- Nuclear repulsion energy =     83.425756037669
-             COSMO energy =      6.477602131943
+         Total SCF energy =   -595.171300828515
+      One-electron energy =   -918.357514004422
+      Two-electron energy =    278.283996582698
+ Nuclear repulsion energy =     38.808494312395
+             COSMO energy =      6.093722280814
 
-        Time for solution =      0.5s
+        Time for solution =      2.1s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0709
-    2  -25.8247
-    3  -11.2105
-    4  -10.4633
-    5   -7.9270
-    6   -7.9239
-    7   -7.9239
-    8   -1.2507
-    9   -1.0742
-   10   -0.9027
-   11   -0.5948
-   12   -0.5887
-   13   -0.4794
-   14   -0.4316
-   15   -0.4290
-   16   -0.3585
-   17   -0.3580
-   18   -0.3321
-   19    0.1675
-   20    0.3105
-   21    0.3474
-   22    0.4871
-   23    0.7323
-   24    0.8101
-   25    0.8124
-   26    0.8686
-   27    0.9592
-   28    0.9854
+    1 -103.9778
+    2  -25.7449
+    3  -11.3643
+    4  -10.3674
+    5   -7.8303
+    6   -7.8303
+    7   -7.8303
+    8   -1.1930
+    9   -0.9462
+   10   -0.8895
+   11   -0.5097
+   12   -0.4005
+   13   -0.3683
+   14   -0.3683
+   15   -0.3683
+   16   -0.3019
+   17   -0.3019
+   18   -0.3019
+   19   -0.0869
+   20    0.0375
+   21    0.0601
+   22    0.3027
+   23    0.7297
+   24    0.8598
+   25    0.8666
+   26    0.8668
+   27    0.9029
+   28    0.9484
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.250701D+00
-              MO Center=  7.4D-01,  2.5D+00,  1.8D+00, r^2= 3.9D-01
+ Vector    8  Occ=2.000000D+00  E=-1.192994D+00
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 3.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.821064  2 F  s                 10     -0.252398  2 F  s          
-    11      0.230296  2 F  s          
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.074206D+00
-              MO Center=  2.0D-01, -7.9D-01,  1.5D-01, r^2= 1.3D+00
+ Vector    9  Occ=2.000000D+00  E=-9.461896D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 8.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.512211  6 Cl s                 34      0.421003  6 Cl s          
-    26     -0.408871  6 Cl s                  6      0.301387  1 C  s          
+    34      0.565239  6 Cl s                 30      0.554645  6 Cl s          
+    26     -0.465344  6 Cl s          
 
- Vector   10  Occ=2.000000D+00  E=-9.027024D-01
-              MO Center= -2.0D-02,  3.0D-01, -2.0D-03, r^2= 2.0D+00
+ Vector   10  Occ=2.000000D+00  E=-8.895449D-01
+              MO Center= -7.0D-02,  4.8D-01, -1.0D+00, r^2= 8.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.594912  1 C  s                 34     -0.324576  6 Cl s          
-    30     -0.274969  6 Cl s                 26      0.229252  6 Cl s          
-     1     -0.186943  1 C  s                  2      0.183994  1 C  s          
+     6      0.602820  1 C  s                  2      0.240198  1 C  s          
+    21      0.227533  4 H  s                  1     -0.205269  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-5.947932D-01
-              MO Center= -1.6D-01,  5.9D-01, -1.9D-01, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-5.096509D-01
+              MO Center= -4.9D-01,  4.6D-01, -6.4D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.324584  1 C  px                 7      0.261309  1 C  px         
-    21      0.216214  4 H  s                 23     -0.216050  5 H  s          
-     5     -0.191780  1 C  pz                22      0.166686  4 H  s          
-    24     -0.167099  5 H  s                  9     -0.154787  1 C  pz         
+     6      0.452583  1 C  s                  5      0.291262  1 C  pz         
+     3     -0.281655  1 C  px                 7     -0.243429  1 C  px         
+     9      0.241065  1 C  pz                21     -0.218389  4 H  s          
+    22     -0.200842  4 H  s                 24      0.151554  5 H  s          
 
- Vector   12  Occ=2.000000D+00  E=-5.887154D-01
-              MO Center=  8.5D-02,  8.0D-01,  2.8D-01, r^2= 1.7D+00
+ Vector   12  Occ=2.000000D+00  E=-4.005029D-01
+              MO Center= -6.5D-01,  6.1D-01, -7.2D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.317858  1 C  pz                 9      0.286700  1 C  pz         
-    19      0.226744  3 H  s                  3      0.174803  1 C  px         
-     7      0.156719  1 C  px         
+    24      0.329324  5 H  s                  9     -0.284294  1 C  pz         
+    20     -0.259719  3 H  s                  7     -0.238901  1 C  px         
+     5     -0.216406  1 C  pz                 8     -0.209763  1 C  py         
+     3     -0.175655  1 C  px                23      0.166073  5 H  s          
+     4     -0.152233  1 C  py         
 
- Vector   13  Occ=2.000000D+00  E=-4.794444D-01
-              MO Center=  2.0D-01, -6.9D-01,  1.7D-01, r^2= 2.3D+00
+ Vector   13  Occ=2.000000D+00  E=-3.683144D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.485352  6 Cl py                36      0.384130  6 Cl py         
-    28     -0.228995  6 Cl py                 8     -0.226260  1 C  py         
-     4     -0.212995  1 C  py         
+    35      0.481961  6 Cl px                31      0.457012  6 Cl px         
+    37     -0.320402  6 Cl pz                33     -0.303852  6 Cl pz         
+    27     -0.218676  6 Cl px         
 
- Vector   14  Occ=2.000000D+00  E=-4.316057D-01
-              MO Center=  3.1D-01, -1.0D+00,  2.8D-01, r^2= 2.1D+00
+ Vector   14  Occ=2.000000D+00  E=-3.683044D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.499496  6 Cl pz                37      0.460584  6 Cl pz         
-    31      0.274212  6 Cl px                35      0.252609  6 Cl px         
-    29     -0.231898  6 Cl pz         
+    37      0.429717  6 Cl pz                33      0.407436  6 Cl pz         
+    35      0.317838  6 Cl px                31      0.301364  6 Cl px         
+    36      0.231783  6 Cl py                32      0.219917  6 Cl py         
+    29     -0.194959  6 Cl pz         
 
- Vector   15  Occ=2.000000D+00  E=-4.289989D-01
-              MO Center=  2.6D-01, -1.1D+00,  1.8D-01, r^2= 1.5D+00
+ Vector   15  Occ=2.000000D+00  E=-3.682866D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.503205  6 Cl px                35      0.465676  6 Cl px         
-    33     -0.282831  6 Cl pz                37     -0.261765  6 Cl pz         
-    27     -0.233498  6 Cl px         
+    36      0.530212  6 Cl py                32      0.502459  6 Cl py         
+    28     -0.240455  6 Cl py                37     -0.228295  6 Cl pz         
+    33     -0.216245  6 Cl pz         
 
- Vector   16  Occ=2.000000D+00  E=-3.584881D-01
-              MO Center=  7.4D-01,  2.5D+00,  1.8D+00, r^2= 4.3D-01
+ Vector   16  Occ=2.000000D+00  E=-3.018847D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.588558  2 F  px                12      0.468607  2 F  px         
-    18     -0.258787  2 F  pz                14     -0.206605  2 F  pz         
+    17      0.495571  2 F  py                13      0.382635  2 F  py         
+    18      0.384487  2 F  pz                14      0.296866  2 F  pz         
+    16      0.179038  2 F  px         
 
- Vector   17  Occ=2.000000D+00  E=-3.580230D-01
-              MO Center=  7.4D-01,  2.5D+00,  1.8D+00, r^2= 4.7D-01
+ Vector   17  Occ=2.000000D+00  E=-3.018773D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.456143  2 F  pz                17     -0.398175  2 F  py         
-    14      0.360782  2 F  pz                13     -0.320318  2 F  py         
-    16      0.214142  2 F  px                12      0.169440  2 F  px         
+    18      0.523052  2 F  pz                14      0.403860  2 F  pz         
+    17     -0.332157  2 F  py                13     -0.256466  2 F  py         
+    16     -0.203861  2 F  px                12     -0.157405  2 F  px         
 
- Vector   18  Occ=2.000000D+00  E=-3.321045D-01
-              MO Center=  6.4D-01,  2.2D+00,  1.5D+00, r^2= 1.8D+00
+ Vector   18  Occ=2.000000D+00  E=-3.018771D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.441150  2 F  py                13      0.361253  2 F  py         
-    18      0.334616  2 F  pz                 6      0.323947  1 C  s          
-    20     -0.284206  3 H  s                 14      0.274385  2 F  pz         
-     9      0.237174  1 C  pz         
+    16      0.593176  2 F  px                12      0.458005  2 F  px         
+    17     -0.263731  2 F  py                13     -0.203633  2 F  py         
 
- Vector   19  Occ=0.000000D+00  E= 1.675103D-01
-              MO Center=  6.1D-02, -2.3D-02,  6.7D-02, r^2= 2.5D+00
+ Vector   19  Occ=0.000000D+00  E=-8.687083D-02
+              MO Center= -3.5D-01,  1.3D+00, -1.2D-01, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.881064  1 C  py                36      0.743126  6 Cl py         
-     6     -0.738419  1 C  s                 34      0.440703  6 Cl s          
-     4      0.351609  1 C  py                32      0.300458  6 Cl py         
-    30      0.153256  6 Cl s          
+    20      0.599636  3 H  s                 24      0.391500  5 H  s          
+     6     -0.332465  1 C  s                 19      0.252477  3 H  s          
 
- Vector   20  Occ=0.000000D+00  E= 3.105243D-01
-              MO Center= -3.7D-01,  7.7D-01, -4.7D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 3.753727D-02
+              MO Center= -2.6D-01,  6.1D-01, -5.3D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.959254  1 C  s                 24     -1.378691  5 H  s          
-    22     -1.358355  4 H  s                  9     -0.646084  1 C  pz         
-     7     -0.428515  1 C  px                 8      0.263998  1 C  py         
-    20     -0.181214  3 H  s                 30      0.174115  6 Cl s          
+     8      0.653733  1 C  py                 4      0.396263  1 C  py         
+    20     -0.311914  3 H  s                  7     -0.202993  1 C  px         
 
- Vector   21  Occ=0.000000D+00  E= 3.473668D-01
-              MO Center= -3.4D-01,  7.7D-01, -4.7D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 6.011467D-02
+              MO Center= -9.8D-01,  3.7D-01, -1.0D+00, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.519134  4 H  s                 24     -1.499413  5 H  s          
-     7     -1.237360  1 C  px                 9      0.740256  1 C  pz         
-     3     -0.245065  1 C  px                 8     -0.166235  1 C  py         
+    24      0.669447  5 H  s                  7      0.452042  1 C  px         
+     9      0.367749  1 C  pz                20     -0.291675  3 H  s          
+     3      0.288734  1 C  px                 5      0.227109  1 C  pz         
+    23      0.195259  5 H  s          
 
- Vector   22  Occ=0.000000D+00  E= 4.871351D-01
-              MO Center=  3.6D-01,  1.1D+00,  8.2D-01, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 3.026605D-01
+              MO Center=  3.8D-01,  5.4D-01, -1.5D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.151276  3 H  s                  9     -1.095128  1 C  pz         
-     6     -0.973204  1 C  s                  7     -0.574200  1 C  px         
-     8     -0.575714  1 C  py                15     -0.363067  2 F  s          
-    24     -0.293928  5 H  s                 17      0.291779  2 F  py         
-    22     -0.290836  4 H  s                  5     -0.202302  1 C  pz         
+    22      1.957716  4 H  s                  6     -1.269993  1 C  s          
+     9      0.805045  1 C  pz                 7     -0.692012  1 C  px         
+     5      0.209723  1 C  pz                 3     -0.194036  1 C  px         
 
- Vector   23  Occ=0.000000D+00  E= 7.322918D-01
-              MO Center=  3.7D-01, -1.6D+00,  2.5D-01, r^2= 2.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.296574D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34     -1.706742  6 Cl s                 30      1.695757  6 Cl s          
-    32     -0.508666  6 Cl py                26     -0.380392  6 Cl s          
-    36      0.315441  6 Cl py                 8     -0.253391  1 C  py         
-    28      0.153881  6 Cl py         
+    30      1.858599  6 Cl s                 34     -1.714044  6 Cl s          
+    26     -0.443726  6 Cl s          
 
- Vector   24  Occ=0.000000D+00  E= 8.100564D-01
-              MO Center=  2.8D-01, -1.1D+00,  2.3D-01, r^2= 2.3D+00
+ Vector   24  Occ=0.000000D+00  E= 8.597876D-01
+              MO Center=  1.1D+00, -2.8D+00,  1.5D+00, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.033656  6 Cl pz                37     -0.950530  6 Cl pz         
-    31      0.471133  6 Cl px                35     -0.426769  6 Cl px         
-    36     -0.306973  6 Cl py                29     -0.298370  6 Cl pz         
-    32      0.275118  6 Cl py                19      0.227577  3 H  s          
-     9     -0.211161  1 C  pz                 5      0.172315  1 C  pz         
+    32      0.933001  6 Cl py                36     -0.863588  6 Cl py         
+    33     -0.581897  6 Cl pz                37      0.538596  6 Cl pz         
+    31     -0.446588  6 Cl px                35      0.413371  6 Cl px         
+    28     -0.271077  6 Cl py                 4     -0.254937  1 C  py         
+     8      0.204423  1 C  py                 9     -0.203822  1 C  pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.123913D-01
-              MO Center=  2.7D-01, -1.1D+00,  1.9D-01, r^2= 2.3D+00
+ Vector   25  Occ=0.000000D+00  E= 8.665960D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.036714  6 Cl px                35     -0.955062  6 Cl px         
-    33     -0.511643  6 Cl pz                37      0.472384  6 Cl pz         
-    27     -0.299152  6 Cl px                 7     -0.255618  1 C  px         
-    23     -0.200340  5 H  s                 21      0.189506  4 H  s          
-     3      0.168735  1 C  px                32      0.153755  6 Cl py         
+    31      0.945482  6 Cl px                35     -0.878320  6 Cl px         
+    33     -0.808450  6 Cl pz                37      0.751020  6 Cl pz         
+    27     -0.274389  6 Cl px                29      0.234621  6 Cl pz         
 
- Vector   26  Occ=0.000000D+00  E= 8.686224D-01
-              MO Center=  1.8D-01, -7.5D-01,  1.2D-01, r^2= 3.0D+00
+ Vector   26  Occ=0.000000D+00  E= 8.667985D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.520081  6 Cl py                34      1.327467  6 Cl s          
-    32     -1.002072  6 Cl py                 8      0.993112  1 C  py         
-    30     -0.880999  6 Cl s                 35     -0.348931  6 Cl px         
-     6     -0.340502  1 C  s                  4     -0.302837  1 C  py         
-    28      0.277274  6 Cl py                31      0.249333  6 Cl px         
+    32      0.770359  6 Cl py                33      0.728750  6 Cl pz         
+    36     -0.715709  6 Cl py                37     -0.677049  6 Cl pz         
+    31      0.658800  6 Cl px                35     -0.612063  6 Cl px         
+    28     -0.223559  6 Cl py                29     -0.211484  6 Cl pz         
+    27     -0.191185  6 Cl px         
 
- Vector   27  Occ=0.000000D+00  E= 9.592104D-01
-              MO Center=  6.2D-02,  4.2D-01,  1.6D-01, r^2= 2.6D+00
+ Vector   27  Occ=0.000000D+00  E= 9.029261D-01
+              MO Center= -3.8D-01,  3.4D-01, -5.2D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.257243  1 C  px                 9     -0.725900  1 C  pz         
-     3     -0.653578  1 C  px                35     -0.549919  6 Cl px         
-    23      0.478711  5 H  s                 21     -0.467631  4 H  s          
-     5      0.376216  1 C  pz                31      0.351045  6 Cl px         
-    37      0.321603  6 Cl pz                33     -0.206512  6 Cl pz         
+     9     -0.980576  1 C  pz                 7      0.933187  1 C  px         
+    21     -0.594856  4 H  s                  3     -0.589179  1 C  px         
+     5      0.579582  1 C  pz                 6      0.399267  1 C  s          
+    22     -0.271509  4 H  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.854470D-01
-              MO Center= -1.1D-01,  3.5D-01, -1.4D-01, r^2= 2.4D+00
+ Vector   28  Occ=0.000000D+00  E= 9.483875D-01
+              MO Center= -1.7D-01,  8.8D-02, -4.7D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.309039  1 C  pz                 7      0.738179  1 C  px         
-     5     -0.718183  1 C  pz                37     -0.542823  6 Cl pz         
-     3     -0.422024  1 C  px                19     -0.400794  3 H  s          
-    33      0.337648  6 Cl pz                21      0.326816  4 H  s          
-    23      0.316644  5 H  s                 35     -0.305382  6 Cl px         
+     4      0.897390  1 C  py                 8     -0.773921  1 C  py         
+     3     -0.446755  1 C  px                 7      0.433094  1 C  px         
+     5     -0.315555  1 C  pz                32      0.273745  6 Cl py         
+    36     -0.264286  6 Cl py                 9      0.256417  1 C  pz         
+    33     -0.188171  6 Cl pz                37      0.181650  6 Cl pz         
 
 
  center of mass
  --------------
- x =   0.64264326 y =   0.39533674 z =   1.13252313
+ x =   1.71526872 y =   0.27909849 z =   2.87435202
 
  moments of inertia (a.u.)
  ------------------
-         800.517593971805         -60.926626436200         -48.391143396404
-         -60.926626436200         168.761524448851        -246.249964297598
-         -48.391143396404        -246.249964297598         684.101698332639
+        4027.531276728132          36.733684663460        -197.298046151626
+          36.733684663460         559.327781621077        -502.137601648168
+        -197.298046151626        -502.137601648168        3709.086337534496
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.71   1.99  0.37  1.50  1.25  1.60
-    2 F    9     9.81   1.98  0.42  2.47  1.57  3.36
-    3 H    1     0.65   0.40  0.24
-    4 H    1     0.74   0.47  0.27
-    5 H    1     0.74   0.47  0.27
-    6 Cl  17    17.35   2.00  1.96  5.91  1.10  2.97  0.90  2.52
+    1 C    6     6.18   1.99  0.45  1.03  1.37  1.34
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.43   0.11  0.32
+    4 H    1     0.70   0.48  0.22
+    5 H    1     0.70   0.19  0.51
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -164430,19 +108407,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -1.528267      0.000000     20.836493
-     1   0 1 0     -2.391047      0.000000     15.042621
-     1   0 0 1     -3.093887      0.000000     37.049233
+     1   1 0 0     -5.102130      0.000000     55.623960
+     1   0 1 0     -2.811252      0.000000      9.426356
+     1   0 0 1     -9.982784      0.000000     92.308070
 
-     2   2 0 0    -21.206416      0.000000     29.006210
-     2   1 1 0     -5.066879      0.000000     36.558484
-     2   1 0 1     -4.260472      0.000000     46.791548
-     2   0 2 0    -41.153505      0.000000    324.990441
-     2   0 1 1    -13.346175      0.000000    131.209939
-     2   0 0 2    -29.361072      0.000000    112.585074
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -28.626665      0.000000    163.205375
+     2   1 1 0    -10.270475      0.000000     -6.271857
+     2   1 0 1    -16.960069      0.000000    263.717477
+     2   0 2 0   -168.879262      0.000000   1727.558378
+     2   0 1 1    -43.148813      0.000000    257.132330
+     2   0 0 2    -57.887270      0.000000    493.381859
 
                               NWChem Gradients Module
                               -----------------------
@@ -164459,42 +108433,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.121892   1.262835   0.000094   -0.000901   0.001021  -0.001424
-   2 F       1.405642   4.792995   3.401098   -0.000188   0.006279   0.000636
-   3 H       0.696500   2.325701   1.615762    0.002052  -0.003829   0.002241
-   4 H       0.741154   1.678120  -1.794772    0.001193   0.001288  -0.000630
-   5 H      -2.154272   1.298532  -0.080734   -0.001289   0.000184   0.000906
-   6 Cl      0.566687  -2.410218   0.394031   -0.000867  -0.004943  -0.001728
+   1 C      -0.616696   0.811331  -1.265241    0.055440  -0.045095   0.024997
+   2 F       2.339255  11.113067   5.746087    0.000027   0.000060   0.000066
+   3 H       0.489277   4.158386   1.191659    0.014579   0.049292   0.024929
+   4 H       0.714909   1.027979  -2.819885   -0.007468   0.009836  -0.000400
+   5 H      -3.656706  -0.180049  -3.332372   -0.062609  -0.013801  -0.049907
+   6 Cl      2.395492  -5.909738   3.126196    0.000031  -0.000292   0.000314
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.39   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     8
- neb: final energy  -595.65211894158779     
+ neb: final energy  -595.17130082851509     
  neb: running bead                     9
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.59083346    0.75900172   -1.27475338     2.000
+     2    2.70139540   12.56117034    6.48247234     1.720
+     3    0.62163867    4.69135150    1.47093384     1.300
+     4    0.65223396    1.06620960   -2.93398643     1.300
+     5   -3.98654969   -0.34539902   -3.85399566     1.300
+     6    2.63318576   -6.83021064    3.47828123     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     29,     0 )       0
+    4 (     15,     0 )       0
+    5 (     27,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      161
+ molecular surface =    167.975 angstrom**2
+ molecular volume  =    100.063 angstrom**3
+ G(cav/disp)       =      1.700 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -164503,31 +108503,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.12503777    1.28160986   -0.00074257     2.000
-     2    1.79800912    4.53321807    3.99793397     1.720
-     3    0.68814928    2.31896573    1.60539726     1.300
-     4    0.73045166    1.67937346   -1.80106758     1.300
-     5   -2.15529708    1.30495399   -0.09228632     1.300
-     6    0.62487714   -2.31952405    0.48654869     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   190 )     190
-    2 (     29,   492 )     492
-    3 (      0,     0 )       0
-    4 (     11,   168 )     168
-    5 (     16,   159 )     159
-    6 (     28,   459 )     459
- number of -cosmo- surface points =      104
- molecular surface =     92.228 angstrom**2
- molecular volume  =     56.917 angstrom**3
- G(cav/disp)       =      1.321 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -164563,7 +108538,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at     360.8s
+ Forming initial guess at     359.9s
 
 
  Loading old vectors from job with title :
@@ -164571,7 +108546,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     360.8s
+ Starting SCF solution at     359.9s
 
 
 
@@ -164584,290 +108559,277 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 107 long, buffer is 104
-rtdb_seq_get: "cosmo:qrawe" is 107 long, buffer is 104
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42386
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.818D+04 #integrals = 1.775D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6526134956  4.15D-03  1.58D-03    354.0
-                 2     -595.6526160939  1.19D-04  6.44D-05    354.1
-                 3     -595.6526156695  1.93D-05  1.20D-05    354.2
-                 4     -595.6526158663  1.52D-06  9.15D-07    354.3
-                 5     -595.6526159715  6.16D-07  3.20D-07    354.3
+                 1     -595.0983200449  1.91D-02  8.42D-03    359.9
+                 2     -595.0983964479  1.27D-03  1.09D-03    360.1
+                 3     -595.0983988521  1.04D-03  8.11D-04    360.4
+                 4     -595.0983994174  5.60D-04  4.04D-04    360.7
+                 5     -595.0983998816  2.75D-04  1.97D-04    361.0
+                 6     -595.0983999317  9.77D-05  7.70D-05    361.4
+                 7     -595.0983999455  6.19D-05  5.08D-05    361.7
+                 8     -595.0983999502  2.49D-05  2.28D-05    361.9
+                 9     -595.0983999449  1.87D-05  1.23D-05    362.2
+                10     -595.0983999474  9.53D-06  7.47D-06    362.5
+                11     -595.0983999593  7.38D-06  3.83D-06    362.8
+                12     -595.0983999428  4.18D-06  2.59D-06    363.0
+                13     -595.0983999533  2.35D-06  1.92D-06    363.2
+                14     -595.0983999543  1.26D-06  6.99D-07    363.4
+                15     -595.0983999607  7.48D-07  4.65D-07    363.6
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6526159715
- (electrostatic) solvation energy =       595.6526159715 (******** kcal/mol)
+                 sol phase energy =      -595.0983999607
+ (electrostatic) solvation energy =       595.0983999607 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.652615971497
-      One-electron energy =  -1005.748222163455
-      Two-electron energy =    320.703371337400
- Nuclear repulsion energy =     82.921674948797
-             COSMO energy =      6.470559905760
+         Total SCF energy =   -595.098399960669
+      One-electron energy =   -910.180249220801
+      Two-electron energy =    274.280374594340
+ Nuclear repulsion energy =     34.726753447488
+             COSMO energy =      6.074721218304
 
-        Time for solution =      0.4s
+        Time for solution =      3.7s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0759
-    2  -25.8135
-    3  -11.2173
-    4  -10.4688
-    5   -7.9325
-    6   -7.9292
-    7   -7.9292
-    8   -1.2384
-    9   -1.0837
-   10   -0.9075
-   11   -0.5999
-   12   -0.5962
-   13   -0.4859
-   14   -0.4338
-   15   -0.4325
-   16   -0.3485
-   17   -0.3484
-   18   -0.3295
-   19    0.1675
-   20    0.3095
-   21    0.3440
-   22    0.4653
-   23    0.7305
-   24    0.8091
-   25    0.8098
-   26    0.8642
-   27    0.9540
-   28    0.9785
+    1 -103.9778
+    2  -25.7453
+    3  -11.3550
+    4  -10.3674
+    5   -7.8303
+    6   -7.8303
+    7   -7.8303
+    8   -1.1934
+    9   -0.9463
+   10   -0.8778
+   11   -0.4981
+   12   -0.3684
+   13   -0.3684
+   14   -0.3684
+   15   -0.3457
+   16   -0.3023
+   17   -0.3023
+   18   -0.3023
+   19   -0.1102
+   20    0.0208
+   21    0.0380
+   22    0.2965
+   23    0.7300
+   24    0.8658
+   25    0.8667
+   26    0.8667
+   27    0.9179
+   28    0.9226
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.238372D+00
-              MO Center=  9.5D-01,  2.4D+00,  2.1D+00, r^2= 3.8D-01
+ Vector    8  Occ=2.000000D+00  E=-1.193406D+00
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 3.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.825949  2 F  s                 10     -0.253030  2 F  s          
-    11      0.230075  2 F  s          
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.083724D+00
-              MO Center=  2.2D-01, -7.2D-01,  1.8D-01, r^2= 1.3D+00
+ Vector    9  Occ=2.000000D+00  E=-9.462637D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 8.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.508651  6 Cl s                 34      0.410498  6 Cl s          
-    26     -0.404877  6 Cl s                  6      0.313321  1 C  s          
+    34      0.565312  6 Cl s                 30      0.554587  6 Cl s          
+    26     -0.465337  6 Cl s          
 
- Vector   10  Occ=2.000000D+00  E=-9.074919D-01
-              MO Center= -5.4D-03,  2.8D-01,  1.7D-02, r^2= 2.0D+00
+ Vector   10  Occ=2.000000D+00  E=-8.777962D-01
+              MO Center= -6.1D-02,  4.7D-01, -1.0D+00, r^2= 8.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.591619  1 C  s                 34     -0.333441  6 Cl s          
-    30     -0.285020  6 Cl s                 26      0.236416  6 Cl s          
-     1     -0.185477  1 C  s                  2      0.182476  1 C  s          
+     6      0.599524  1 C  s                  2      0.246039  1 C  s          
+    21      0.227163  4 H  s                  1     -0.205757  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-5.999021D-01
-              MO Center= -1.5D-01,  5.9D-01, -1.9D-01, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-4.981101D-01
+              MO Center= -4.0D-01,  4.2D-01, -5.9D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.318790  1 C  px                 7      0.258822  1 C  px         
-    21      0.218698  4 H  s                 23     -0.210303  5 H  s          
-     5     -0.204010  1 C  pz                 9     -0.167223  1 C  pz         
-    22      0.163911  4 H  s                 24     -0.158405  5 H  s          
+     6      0.500267  1 C  s                  5      0.339953  1 C  pz         
+     9      0.289292  1 C  pz                 3     -0.238203  1 C  px         
+    21     -0.217738  4 H  s                 22     -0.214204  4 H  s          
+     7     -0.199770  1 C  px         
 
- Vector   12  Occ=2.000000D+00  E=-5.962130D-01
-              MO Center=  5.7D-02,  7.4D-01,  2.5D-01, r^2= 1.6D+00
+ Vector   12  Occ=2.000000D+00  E=-3.684214D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.316050  1 C  pz                 9      0.281886  1 C  pz         
-    19      0.230412  3 H  s                  3      0.189609  1 C  px         
-     7      0.167669  1 C  px         
+    36      0.494640  6 Cl py                32      0.468808  6 Cl py         
+    37     -0.296971  6 Cl pz                33     -0.281461  6 Cl pz         
+    28     -0.224345  6 Cl py         
 
- Vector   13  Occ=2.000000D+00  E=-4.858553D-01
-              MO Center=  2.2D-01, -6.7D-01,  1.9D-01, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.684031D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.480885  6 Cl py                36      0.370218  6 Cl py         
-     8     -0.237056  1 C  py                 4     -0.226365  1 C  py         
-    28     -0.226548  6 Cl py         
+    35      0.399824  6 Cl px                37     -0.389280  6 Cl pz         
+    31      0.379016  6 Cl px                33     -0.369026  6 Cl pz         
+    27     -0.181368  6 Cl px                29      0.176587  6 Cl pz         
+    36     -0.167694  6 Cl py                32     -0.158962  6 Cl py         
 
- Vector   14  Occ=2.000000D+00  E=-4.338273D-01
-              MO Center=  3.3D-01, -1.0D+00,  3.0D-01, r^2= 1.9D+00
+ Vector   14  Occ=2.000000D+00  E=-3.684008D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.497125  6 Cl pz                37      0.455900  6 Cl pz         
-    31      0.275468  6 Cl px                35      0.252568  6 Cl px         
-    29     -0.230342  6 Cl pz         
+    35      0.415920  6 Cl px                31      0.394280  6 Cl px         
+    37      0.315906  6 Cl pz                33      0.299467  6 Cl pz         
+    36      0.258318  6 Cl py                32      0.244886  6 Cl py         
+    27     -0.188672  6 Cl px         
 
- Vector   15  Occ=2.000000D+00  E=-4.324675D-01
-              MO Center=  2.9D-01, -1.1D+00,  2.2D-01, r^2= 1.5D+00
+ Vector   15  Occ=2.000000D+00  E=-3.456738D-01
+              MO Center= -1.1D+00,  3.1D-01, -1.2D+00, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.499954  6 Cl px                35      0.459558  6 Cl px         
-    33     -0.290051  6 Cl pz                37     -0.266611  6 Cl pz         
-    27     -0.231599  6 Cl px         
+    24      0.486707  5 H  s                  7     -0.266938  1 C  px         
+     9     -0.253308  1 C  pz                20     -0.190085  3 H  s          
+    23      0.190677  5 H  s                  3     -0.186670  1 C  px         
+     5     -0.178260  1 C  pz                 8     -0.168013  1 C  py         
 
- Vector   16  Occ=2.000000D+00  E=-3.485195D-01
-              MO Center=  9.5D-01,  2.4D+00,  2.1D+00, r^2= 4.3D-01
+ Vector   16  Occ=2.000000D+00  E=-3.022977D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.585725  2 F  px                12      0.465379  2 F  px         
-    18     -0.268274  2 F  pz                14     -0.213337  2 F  pz         
+    17      0.514994  2 F  py                13      0.397633  2 F  py         
+    18      0.368776  2 F  pz                14      0.284736  2 F  pz         
+    16      0.155760  2 F  px         
 
- Vector   17  Occ=2.000000D+00  E=-3.484084D-01
-              MO Center=  9.5D-01,  2.4D+00,  2.1D+00, r^2= 4.3D-01
+ Vector   17  Occ=2.000000D+00  E=-3.022893D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.494844  2 F  py                13      0.393953  2 F  py         
-    18     -0.375381  2 F  pz                14     -0.297504  2 F  pz         
-    16     -0.170490  2 F  px         
+    18      0.484877  2 F  pz                14      0.374384  2 F  pz         
+    16     -0.366798  2 F  px                12     -0.283213  2 F  px         
+    17     -0.236272  2 F  py                13     -0.182430  2 F  py         
 
- Vector   18  Occ=2.000000D+00  E=-3.295343D-01
-              MO Center=  8.6D-01,  2.2D+00,  1.9D+00, r^2= 1.3D+00
+ Vector   18  Occ=2.000000D+00  E=-3.022891D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.410083  2 F  pz                17      0.373510  2 F  py         
-    14      0.334995  2 F  pz                20     -0.319289  3 H  s          
-     6      0.310105  1 C  s                 13      0.304663  2 F  py         
-     9      0.212916  1 C  pz                16      0.189027  2 F  px         
-    12      0.154486  2 F  px         
+    16      0.516400  2 F  px                12      0.398724  2 F  px         
+    17     -0.323158  2 F  py                13     -0.249517  2 F  py         
+    18      0.233176  2 F  pz                14      0.180040  2 F  pz         
 
- Vector   19  Occ=0.000000D+00  E= 1.675285D-01
-              MO Center=  7.7D-02, -3.5D-02,  8.7D-02, r^2= 2.5D+00
+ Vector   19  Occ=0.000000D+00  E=-1.101851D-01
+              MO Center= -7.4D-02,  1.9D+00,  2.7D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.882711  1 C  py                 6     -0.801000  1 C  s          
-    36      0.769728  6 Cl py                34      0.475340  6 Cl s          
-     4      0.342004  1 C  py                32      0.303353  6 Cl py         
-     7     -0.162466  1 C  px                35     -0.159408  6 Cl px         
+    20      0.659874  3 H  s                 24      0.315869  5 H  s          
+    19      0.306044  3 H  s                  6     -0.175821  1 C  s          
 
- Vector   20  Occ=0.000000D+00  E= 3.095203D-01
-              MO Center= -3.7D-01,  7.8D-01, -4.8D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 2.082160D-02
+              MO Center= -9.0D-01,  3.8D-01, -1.0D+00, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.956880  1 C  s                 24     -1.376936  5 H  s          
-    22     -1.361069  4 H  s                  9     -0.650498  1 C  pz         
-     7     -0.428195  1 C  px                 8      0.261723  1 C  py         
-    20     -0.179900  3 H  s                 30      0.178387  6 Cl s          
+    24      0.555003  5 H  s                  7      0.368858  1 C  px         
+     9      0.304075  1 C  pz                 8      0.297002  1 C  py         
+    20     -0.259152  3 H  s                  3      0.256922  1 C  px         
+     5      0.206116  1 C  pz                 4      0.200771  1 C  py         
+    23      0.173674  5 H  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.440312D-01
-              MO Center= -3.5D-01,  7.7D-01, -4.8D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.798123D-02
+              MO Center= -3.3D-01,  4.3D-01, -6.7D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.515844  4 H  s                 24     -1.501488  5 H  s          
-     7     -1.238023  1 C  px                 9      0.737995  1 C  pz         
-     3     -0.244288  1 C  px                 8     -0.162725  1 C  py         
+     8      0.602103  1 C  py                 4      0.360316  1 C  py         
+     7     -0.333107  1 C  px                 3     -0.205251  1 C  px         
 
- Vector   22  Occ=0.000000D+00  E= 4.652830D-01
-              MO Center=  3.5D-01,  1.2D+00,  8.1D-01, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 2.965397D-01
+              MO Center=  3.3D-01,  5.6D-01, -1.5D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.068290  3 H  s                  9     -1.088585  1 C  pz         
-     6     -0.926144  1 C  s                  7     -0.571821  1 C  px         
-     8     -0.539554  1 C  py                22     -0.315908  4 H  s          
-    24     -0.314430  5 H  s                 15     -0.273116  2 F  s          
-    18      0.211581  2 F  pz                 5     -0.209806  1 C  pz         
+    22      1.893901  4 H  s                  6     -1.211752  1 C  s          
+     9      0.820565  1 C  pz                 7     -0.620027  1 C  px         
+     5      0.229651  1 C  pz                 3     -0.180916  1 C  px         
+     8     -0.158878  1 C  py         
 
- Vector   23  Occ=0.000000D+00  E= 7.305371D-01
-              MO Center=  4.0D-01, -1.6D+00,  3.1D-01, r^2= 2.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.299806D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34     -1.718663  6 Cl s                 30      1.695977  6 Cl s          
-    32     -0.505519  6 Cl py                26     -0.379116  6 Cl s          
-    36      0.303797  6 Cl py                 8     -0.263886  1 C  py         
-    28      0.153020  6 Cl py         
+    30      1.861687  6 Cl s                 34     -1.716985  6 Cl s          
+    26     -0.444435  6 Cl s          
 
- Vector   24  Occ=0.000000D+00  E= 8.091477D-01
-              MO Center=  3.1D-01, -1.0D+00,  2.6D-01, r^2= 2.3D+00
+ Vector   24  Occ=0.000000D+00  E= 8.658376D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.985975  6 Cl pz                37     -0.909612  6 Cl pz         
-    31      0.553690  6 Cl px                35     -0.505291  6 Cl px         
-    36     -0.334757  6 Cl py                32      0.315921  6 Cl py         
-    29     -0.284225  6 Cl pz                19      0.219020  3 H  s          
-     9     -0.200957  1 C  pz                27     -0.159701  6 Cl px         
+    32      0.993298  6 Cl py                36     -0.922379  6 Cl py         
+    33     -0.600698  6 Cl pz                37      0.557809  6 Cl pz         
+    31     -0.437924  6 Cl px                35      0.406659  6 Cl px         
+    28     -0.288303  6 Cl py                29      0.174351  6 Cl pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.097682D-01
-              MO Center=  2.9D-01, -1.0D+00,  2.3D-01, r^2= 2.3D+00
+ Vector   25  Occ=0.000000D+00  E= 8.667053D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.992484  6 Cl px                35     -0.916813  6 Cl px         
-    33     -0.599116  6 Cl pz                37      0.553891  6 Cl pz         
-    27     -0.286141  6 Cl px                 7     -0.241836  1 C  px         
-    21      0.196282  4 H  s                 23     -0.193670  5 H  s          
-    29      0.172722  6 Cl pz                 3      0.161024  1 C  px         
+    31      0.914771  6 Cl px                35     -0.849819  6 Cl px         
+    33     -0.843158  6 Cl pz                37      0.783289  6 Cl pz         
+    27     -0.265474  6 Cl px                29      0.244692  6 Cl pz         
 
- Vector   26  Occ=0.000000D+00  E= 8.642486D-01
-              MO Center=  2.1D-01, -7.3D-01,  1.7D-01, r^2= 2.9D+00
+ Vector   26  Occ=0.000000D+00  E= 8.667178D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.524569  6 Cl py                34      1.351298  6 Cl s          
-     8      1.000321  1 C  py                32     -0.994893  6 Cl py         
-    30     -0.881460  6 Cl s                 35     -0.373936  6 Cl px         
-     6     -0.355738  1 C  s                  4     -0.304014  1 C  py         
-    37     -0.291460  6 Cl pz                28      0.275905  6 Cl py         
+    32      0.740765  6 Cl py                31      0.726395  6 Cl px         
+    33      0.694855  6 Cl pz                36     -0.688171  6 Cl py         
+    35     -0.674823  6 Cl px                37     -0.645522  6 Cl pz         
+    28     -0.214976  6 Cl py                27     -0.210806  6 Cl px         
+    29     -0.201652  6 Cl pz         
 
- Vector   27  Occ=0.000000D+00  E= 9.539741D-01
-              MO Center=  6.7D-02,  4.4D-01,  1.6D-01, r^2= 2.6D+00
+ Vector   27  Occ=0.000000D+00  E= 9.179266D-01
+              MO Center= -4.3D-01,  3.9D-01, -4.7D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.261304  1 C  px                 9     -0.726231  1 C  pz         
-     3     -0.655164  1 C  px                35     -0.556575  6 Cl px         
-    23      0.475952  5 H  s                 21     -0.467812  4 H  s          
-     5      0.376278  1 C  pz                31      0.348834  6 Cl px         
-    37      0.321885  6 Cl pz                33     -0.201829  6 Cl pz         
+     9      1.072743  1 C  pz                 7     -0.799199  1 C  px         
+     5     -0.702476  1 C  pz                21      0.533408  4 H  s          
+     3      0.521103  1 C  px                 6     -0.333064  1 C  s          
+    22      0.269846  4 H  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.784917D-01
-              MO Center= -1.0D-01,  3.6D-01, -1.2D-01, r^2= 2.4D+00
+ Vector   28  Occ=0.000000D+00  E= 9.225854D-01
+              MO Center= -7.6D-02,  1.1D+00, -2.2D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.349510  1 C  pz                 7      0.747372  1 C  px         
-     5     -0.716752  1 C  pz                37     -0.535744  6 Cl pz         
-    19     -0.439145  3 H  s                  3     -0.407543  1 C  px         
-    33      0.320229  6 Cl pz                21      0.313947  4 H  s          
-    23      0.302422  5 H  s                 35     -0.292440  6 Cl px         
+     4      0.843907  1 C  py                 8     -0.713183  1 C  py         
+    19      0.683202  3 H  s                 20     -0.473386  3 H  s          
+     7     -0.231383  1 C  px                21      0.206783  4 H  s          
+     5      0.186239  1 C  pz                 3      0.151153  1 C  px         
 
 
  center of mass
  --------------
- x =   0.77934559 y =   0.37304886 z =   1.34321354
+ x =   1.93616987 y =   0.20814480 z =   3.24873238
 
  moments of inertia (a.u.)
  ------------------
-         791.984223943115         -82.196140463750         -74.965994892721
-         -82.196140463750         232.393058017288        -270.853831343467
-         -74.965994892721        -270.853831343467         637.698698518653
+        5194.961818918540          12.412563003453        -242.529892578579
+          12.412563003453         682.106101116819        -663.103386765910
+        -242.529892578579        -663.103386765910        4799.853324568345
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.71   1.99  0.37  1.51  1.24  1.60
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.38
-    3 H    1     0.68   0.42  0.26
-    4 H    1     0.73   0.47  0.26
-    5 H    1     0.73   0.47  0.26
-    6 Cl  17    17.31   2.00  1.96  5.91  1.10  2.97  0.89  2.48
+    1 C    6     6.11   1.99  0.48  0.98  1.41  1.25
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.20   0.05  0.15
+    4 H    1     0.72   0.48  0.24
+    5 H    1     0.97   0.22  0.75
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -164876,19 +108838,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -1.927623      0.000000     25.318071
-     1   0 1 0     -2.420054      0.000000     14.360006
-     1   0 0 1     -3.752090      0.000000     43.960321
+     1   1 0 0     -4.617814      0.000000     62.819039
+     1   0 1 0     -1.829341      0.000000      6.903125
+     1   0 0 1     -9.884026      0.000000    104.507463
 
-     2   2 0 0    -22.273021      0.000000     41.479767
-     2   1 1 0     -6.475166      0.000000     47.765243
-     2   1 0 1     -6.473086      0.000000     69.852081
-     2   0 2 0    -39.220135      0.000000    296.169801
-     2   0 1 1    -15.288239      0.000000    144.498071
-     2   0 0 2    -33.384693      0.000000    153.705353
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -34.823591      0.000000    202.349104
+     2   1 1 0    -13.489565      0.000000      1.943595
+     2   1 0 1    -25.202412      0.000000    332.191709
+     2   0 2 0   -207.220291      0.000000   2239.848603
+     2   0 1 1    -52.940498      0.000000    328.269614
+     2   0 0 2    -70.943698      0.000000    619.250697
 
                               NWChem Gradients Module
                               -----------------------
@@ -164905,168 +108864,74 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.125038   1.281610  -0.000743   -0.000855  -0.001434  -0.001983
-   2 F       1.798009   4.533218   3.997934    0.002457   0.007332   0.006307
-   3 H       0.688149   2.318966   1.605397    0.000091  -0.002815  -0.000962
-   4 H       0.730452   1.679373  -1.801068    0.000190  -0.000150  -0.001119
-   5 H      -2.155297   1.304954  -0.092286   -0.000983  -0.000299  -0.000302
-   6 Cl      0.624877  -2.319524   0.486549   -0.000900  -0.002635  -0.001942
+   1 C      -0.590833   0.759002  -1.274753    0.045686  -0.008930   0.040100
+   2 F       2.701395  12.561170   6.482472    0.000025   0.000067   0.000062
+   3 H       0.621639   4.691352   1.470934    0.003794   0.016603   0.007618
+   4 H       0.652234   1.066210  -2.933986    0.002895   0.005683  -0.006458
+   5 H      -3.986550  -0.345399  -3.853996   -0.052417  -0.013326  -0.041399
+   6 Cl      2.633186  -6.830211   3.478281    0.000018  -0.000098   0.000076
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     9
- neb: final energy  -595.65261597149743     
- neb: sum0a,sum0b,sum0,sum0_old=   9.8081706282245572E-003   7.5855374819913035E-003   7.5855374819913035E-003   9.8081706282245572E-003                    1 T  0.10000000000000002     
- neb: imax,Gmax=                   92   2.2853266401522777E-002
-
- neb: Path Energy #                    8
- neb: ----------------------------
- neb:                     1  -595.76264208007558     
- neb:                     2  -595.75962234755843     
- neb:                     3  -595.74195121016612     
- neb:                     4  -595.68888431920311     
- neb:                     5  -595.64402559721691     
- neb:                     6  -595.64249299332062     
- neb:                     7  -595.64851381618826     
- neb:                     8  -595.65211894158779     
- neb:                     9  -595.65261597149743     
- neb:                    10  -595.64653344787507     
-
-
- XYZ FILE for bead_list:bead_list                                         
- ------------------------------------------
-                    6
- energy=  -595.76264208007558     
-C          -0.129967    1.217025    0.011417
-F          -0.349175    2.621331   -0.010145
-H           0.429645    0.964579    0.895286
-H           0.422060    0.933614   -0.867230
-H          -1.081276    0.715716    0.024032
-Cl          0.244232   -1.971061   -0.001723
-                    6
- energy=  -595.75962234755843     
-C          -0.122815    1.213576    0.026581
-F          -0.228792    2.626393    0.189631
-H           0.435406    0.916415    0.888809
-H           0.406842    0.950298   -0.881502
-H          -1.092324    0.737775   -0.001791
-Cl          0.315054   -1.806345    0.161443
-                    6
- energy=  -595.74195121016612     
-C          -0.106490    1.188027    0.044793
-F          -0.070649    2.620165    0.465831
-H           0.438664    0.892417    0.893491
-H           0.398134    0.962911   -0.900086
-H          -1.109313    0.749503   -0.012044
-Cl          0.327930   -1.675660    0.185351
-                    6
- energy=  -595.68888431920311     
-C          -0.095409    1.059721    0.032495
-F           0.074773    2.662686    0.722496
-H           0.438355    0.967482    0.913863
-H           0.409892    0.941067   -0.922410
-H          -1.128545    0.727477   -0.015574
-Cl          0.316276   -1.592962    0.177237
-                    6
- energy=  -595.64402559721691     
-C          -0.083106    0.872952    0.008707
-F           0.194288    2.726227    0.942401
-H           0.417290    1.079408    0.903864
-H           0.413816    0.919975   -0.941203
-H          -1.142586    0.707078   -0.024427
-Cl          0.304886   -1.512519    0.170429
-                    6
- energy=  -595.64249299332062     
-C          -0.066827    0.717536   -0.000110
-F           0.339501    2.736588    1.191501
-H           0.385639    1.182620    0.874585
-H           0.409353    0.901699   -0.947497
-H          -1.142073    0.692519   -0.032288
-Cl          0.293300   -1.406576    0.165537
-                    6
- energy=  -595.64851381618826     
-C          -0.064580    0.671904   -0.000444
-F           0.535464    2.658661    1.490759
-H           0.372082    1.225561    0.858896
-H           0.397842    0.888609   -0.949258
-H          -1.141628    0.687287   -0.036485
-Cl          0.287036   -1.329199    0.179198
-                    6
- energy=  -595.65211894158779     
-C          -0.064502    0.668263    0.000050
-F           0.743834    2.536343    1.799783
-H           0.368572    1.230707    0.855024
-H           0.392202    0.888022   -0.949752
-H          -1.139991    0.687153   -0.042723
-Cl          0.299878   -1.275432    0.208512
-                    6
- energy=  -595.65261597149743     
-C          -0.066167    0.678198   -0.000393
-F           0.951465    2.398875    2.115615
-H           0.364153    1.227143    0.849539
-H           0.386538    0.888686   -0.953084
-H          -1.140534    0.690552   -0.048836
-Cl          0.330671   -1.227439    0.257470
-                    6
- energy=  -595.64653344787507     
-C          -0.070309    0.672750   -0.008802
-F           1.170357    2.324796    2.451155
-H           0.361034    1.219690    0.837745
-H           0.388108    0.888905   -0.955178
-H          -1.143740    0.692089   -0.050320
-Cl          0.362171   -1.189840    0.319491
-
-      
-     NEB Method
-     algorithm      =         3 (QN Fixed Point - Damped Verlet)
-     maxiter        =        10
-     nbeads         =        10
-     nhist          =        10
-     natoms         =         6
-     stepsize       = 0.100E+00
-     trust          = 0.100E+00
-     kbeads         = 0.100E+01
-     Gmax tolerance = 0.450E-03
-     Grms tolerance = 0.300E-03
-     Xmax tolerance = 0.180E-03
-     Xrms tolerance = 0.120E-03
-      
-
-     Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
-     ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb    8    -595.679370    -595.644026    -595.762642    -595.642493  0.02285  0.00649  0.00594  0.01904    361.7
-                                                                    
-
- it,converged=                    8 F
- neb: iteration #                    9
- neb: using fixed point
- neb: |<s|s>|,<g|s>=   7.3570371302569659E-002   6.3516536120983402E-002
+ neb: final energy  -595.09839996066853     
+ neb: sum0a,sum0b,sum0,sum0_old=  0.33381348227634983        47.637529599101327        47.637529599101327       0.33381348227634983                         1 F   5.0000000000000010E-002
+ neb: |<s|s>|,<g|s>=  0.28177539372386207        1.4191108295376686     
+ neb: s=g and itm reset to 0
+ neb: sum,sum0,sum0_old=   1.4191108295376686        47.637529599101327       0.33381348227634983     
+ neb: |<s|s>|,<g|s>=   5.7776594073755315E-002  0.33381348227634983     
  neb: taking fixed point step, running internal beads
  neb: running bead                     2
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.48491669    1.03359837   -0.71655107     2.000
+     2   -0.00794551    4.36781971    1.57205473     1.720
+     3    0.23247758    2.09579714    0.53580798     1.300
+     4    0.51714904    0.97796647   -2.32288936     1.300
+     5   -2.22311785    0.77319638   -0.23529912     1.300
+     6    0.63692971   -1.45297750    0.72076545     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     24,     0 )       0
+    3 (      5,     0 )       0
+    4 (     14,     0 )       0
+    5 (     13,     0 )       0
+    6 (     24,     0 )       0
+ number of -cosmo- surface points =       98
+ molecular surface =     89.421 angstrom**2
+ molecular volume  =     55.432 angstrom**3
+ G(cav/disp)       =      1.307 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -165075,31 +108940,6 @@ Cl          0.362171   -1.189840    0.319491
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.22923231    2.29431024    0.05505325     2.000
-     2   -0.43039579    4.96373321    0.36211203     1.720
-     3    0.82453164    1.71899225    1.68027203     1.300
-     4    0.76934946    1.80438323   -1.66293634     1.300
-     5   -2.06366939    1.40163814   -0.00071673     1.300
-     6    0.59707494   -3.41253051    0.30696419     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   172 )     172
-    2 (     22,   358 )     358
-    3 (     10,   129 )     129
-    4 (     11,   148 )     148
-    5 (     14,   140 )     140
-    6 (     28,   508 )     508
- number of -cosmo- surface points =      105
- molecular surface =     90.060 angstrom**2
- molecular volume  =     55.569 angstrom**3
- G(cav/disp)       =      1.310 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -165135,7 +108975,7 @@ Cl          0.362171   -1.189840    0.319491
 
 
 
- Forming initial guess at     361.8s
+ Forming initial guess at     364.3s
 
 
  Loading old vectors from job with title :
@@ -165143,7 +108983,7 @@ Cl          0.362171   -1.189840    0.319491
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     361.8s
+ Starting SCF solution at     364.3s
 
 
 
@@ -165157,282 +108997,286 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42386
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.830D+04 #integrals = 1.682D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.7598775174  8.46D-03  2.63D-03    355.0
-                 2     -595.7598826247  9.15D-05  3.16D-05    355.1
-                 3     -595.7598827608  8.19D-06  3.08D-06    355.2
-                 4     -595.7598827139  1.70D-06  7.31D-07    355.2
-                 5     -595.7598827594  4.10D-07  1.26D-07    355.3
+                 1     -595.4889817269  1.47D-01  4.06D-02    364.4
+                 2     -595.4898157646  6.92D-03  2.99D-03    364.5
+                 3     -595.4898218335  5.23D-04  3.78D-04    364.6
+                 4     -595.4898218934  8.66D-05  6.38D-05    364.8
+                 5     -595.4898218950  1.43D-05  1.05D-05    365.0
+                 6     -595.4898218995  2.36D-06  1.73D-06    365.2
+                 7     -595.4898218931  3.94D-07  2.75D-07    365.3
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7598827594
- (electrostatic) solvation energy =       595.7598827594 (******** kcal/mol)
+                 sol phase energy =      -595.4898218931
+ (electrostatic) solvation energy =       595.4898218931 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.759882759376
-      One-electron energy =  -1003.287499736301
-      Two-electron energy =    319.068402794000
- Nuclear repulsion energy =     81.902816578765
-             COSMO energy =      6.556397604160
+         Total SCF energy =   -595.489821893073
+      One-electron energy =  -1048.377078523175
+      Two-electron energy =    342.037253631875
+ Nuclear repulsion energy =    103.894622056633
+             COSMO energy =      6.955380941595
 
-        Time for solution =      0.4s
+        Time for solution =      1.0s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9722
-    2  -26.1079
-    3  -11.2216
-    4  -10.3612
-    5   -7.8240
-    6   -7.8240
-    7   -7.8240
-    8   -1.5357
-    9   -0.9477
-   10   -0.9254
-   11   -0.6619
-   12   -0.6548
-   13   -0.6206
-   14   -0.5065
-   15   -0.5042
-   16   -0.3625
-   17   -0.3624
-   18   -0.3590
-   19    0.3026
-   20    0.3498
-   21    0.3643
-   22    0.3819
-   23    0.7442
-   24    0.8669
-   25    0.8730
-   26    0.8831
-   27    0.9557
-   28    0.9591
+    1 -104.0514
+    2  -25.8252
+    3  -11.0974
+    4  -10.4547
+    5   -7.9192
+    6   -7.9138
+    7   -7.9137
+    8   -1.2787
+    9   -1.1768
+   10   -0.8693
+   11   -0.6638
+   12   -0.6284
+   13   -0.5045
+   14   -0.4222
+   15   -0.4132
+   16   -0.3669
+   17   -0.3642
+   18   -0.2877
+   19    0.2976
+   20    0.3375
+   21    0.3863
+   22    0.5146
+   23    0.7679
+   24    0.8258
+   25    0.8356
+   26    0.8727
+   27    0.9379
+   28    1.0379
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    9  Occ=2.000000D+00  E=-9.477122D-01
-              MO Center=  1.9D-01, -8.9D-01,  1.3D-01, r^2= 2.9D+00
+ Vector    8  Occ=2.000000D+00  E=-1.278719D+00
+              MO Center= -1.2D-03,  2.2D+00,  7.7D-01, r^2= 6.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.465715  6 Cl s                 30      0.462181  6 Cl s          
-    26     -0.386609  6 Cl s                  6      0.303649  1 C  s          
+    15      0.783637  2 F  s                 10     -0.242878  2 F  s          
+    11      0.222008  2 F  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.253818D-01
-              MO Center=  1.1D-02,  3.6D-01,  8.0D-02, r^2= 3.3D+00
+ Vector    9  Occ=2.000000D+00  E=-1.176802D+00
+              MO Center=  9.1D-02, -1.2D-01,  1.2D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.484590  1 C  s                 34     -0.320907  6 Cl s          
-    30     -0.305442  6 Cl s                 26      0.258552  6 Cl s          
-    15     -0.238588  2 F  s                  2      0.178130  1 C  s          
-     1     -0.167989  1 C  s          
+    30      0.448385  6 Cl s                  6      0.432032  1 C  s          
+    26     -0.356746  6 Cl s                 34      0.277384  6 Cl s          
+    15     -0.175432  2 F  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.618709D-01
-              MO Center= -1.7D-01,  1.9D+00,  1.5D-01, r^2= 1.3D+00
+ Vector   10  Occ=2.000000D+00  E=-8.693356D-01
+              MO Center=  1.7D-03,  2.1D-02,  1.4D-02, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.328074  2 F  pz                14      0.305073  2 F  pz         
-    16      0.237558  2 F  px                 5      0.220413  1 C  pz         
-    12      0.220545  2 F  px                 9      0.208155  1 C  pz         
+     6      0.569428  1 C  s                 34     -0.477770  6 Cl s          
+    30     -0.370220  6 Cl s                 26      0.299999  6 Cl s          
+     1     -0.166862  1 C  s                  2      0.156884  1 C  s          
 
- Vector   12  Occ=2.000000D+00  E=-6.547509D-01
-              MO Center= -2.0D-01,  2.0D+00,  5.4D-02, r^2= 1.3D+00
+ Vector   11  Occ=2.000000D+00  E=-6.638419D-01
+              MO Center= -2.0D-01,  3.7D-01, -4.3D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.349028  2 F  px                12      0.323924  2 F  px         
-    18     -0.238832  2 F  pz                14     -0.221450  2 F  pz         
-     7      0.213311  1 C  px                 3      0.210101  1 C  px         
+     3      0.285564  1 C  px                 7      0.237832  1 C  px         
+     5     -0.230251  1 C  pz                21      0.218627  4 H  s          
+     9     -0.196604  1 C  pz                23     -0.197139  5 H  s          
+    31      0.152580  6 Cl px         
 
- Vector   13  Occ=2.000000D+00  E=-6.206044D-01
-              MO Center= -1.8D-01,  2.1D+00,  1.6D-01, r^2= 1.4D+00
+ Vector   12  Occ=2.000000D+00  E=-6.284331D-01
+              MO Center= -1.3D-01,  6.0D-01, -4.4D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.476009  2 F  py                13      0.401804  2 F  py         
-     4     -0.269316  1 C  py                15      0.150285  2 F  s          
+     5      0.224484  1 C  pz                19      0.211227  3 H  s          
+     4      0.192822  1 C  py                 9      0.187738  1 C  pz         
+     3      0.183113  1 C  px                 8      0.158971  1 C  py         
+    15     -0.154483  2 F  s                  7      0.153410  1 C  px         
 
- Vector   14  Occ=2.000000D+00  E=-5.064791D-01
-              MO Center= -1.6D-01,  1.7D+00,  2.6D-01, r^2= 1.6D+00
+ Vector   13  Occ=2.000000D+00  E=-5.044808D-01
+              MO Center=  1.1D-01, -1.4D-01,  1.4D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.335681  2 F  px                18      0.290997  2 F  pz         
-    12      0.281975  2 F  px                14      0.244907  2 F  pz         
-     3     -0.228146  1 C  px                19     -0.220062  3 H  s          
-    20     -0.215183  3 H  s                  5     -0.199997  1 C  pz         
-    24      0.174256  5 H  s                 23      0.162119  5 H  s          
+    32      0.410801  6 Cl py                36      0.251768  6 Cl py         
+    34     -0.232168  6 Cl s                  4     -0.218067  1 C  py         
+    33     -0.212460  6 Cl pz                 8     -0.192336  1 C  py         
+    28     -0.190592  6 Cl py                31     -0.156649  6 Cl px         
 
- Vector   15  Occ=2.000000D+00  E=-5.041907D-01
-              MO Center= -1.4D-01,  1.7D+00, -8.0D-02, r^2= 1.6D+00
+ Vector   14  Occ=2.000000D+00  E=-4.221652D-01
+              MO Center=  2.4D-01, -8.9D-02,  4.1D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.321547  2 F  pz                16     -0.281434  2 F  px         
-    14      0.269753  2 F  pz                22      0.242591  4 H  s          
-    12     -0.235870  2 F  px                 5     -0.227410  1 C  pz         
-    21      0.223581  4 H  s                  3      0.201366  1 C  px         
-    24     -0.169510  5 H  s                 23     -0.157550  5 H  s          
+    33      0.439511  6 Cl pz                37      0.405242  6 Cl pz         
+    32      0.251047  6 Cl py                36      0.249414  6 Cl py         
+    17      0.213675  2 F  py                29     -0.202916  6 Cl pz         
+    13      0.179830  2 F  py         
 
- Vector   16  Occ=2.000000D+00  E=-3.625115D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.6D-01, r^2= 1.3D+00
+ Vector   15  Occ=2.000000D+00  E=-4.132119D-01
+              MO Center=  2.4D-01, -5.5D-01,  2.9D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.564065  6 Cl pz                33      0.533874  6 Cl pz         
-    29     -0.255554  6 Cl pz         
+    31      0.510566  6 Cl px                35      0.487247  6 Cl px         
+    33     -0.239148  6 Cl pz                27     -0.235651  6 Cl px         
+    37     -0.230944  6 Cl pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.623584D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.6D-01, r^2= 1.3D+00
+ Vector   16  Occ=2.000000D+00  E=-3.668872D-01
+              MO Center= -4.2D-03,  2.3D+00,  8.1D-01, r^2= 5.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.565897  6 Cl px                31      0.535964  6 Cl px         
-    27     -0.256516  6 Cl px         
+    18      0.429770  2 F  pz                16     -0.380594  2 F  px         
+    14      0.340068  2 F  pz                12     -0.301737  2 F  px         
+    17     -0.279695  2 F  py                13     -0.222306  2 F  py         
 
- Vector   18  Occ=2.000000D+00  E=-3.590136D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.6D-01, r^2= 1.4D+00
+ Vector   17  Occ=2.000000D+00  E=-3.642091D-01
+              MO Center= -1.0D-04,  2.2D+00,  8.1D-01, r^2= 6.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.574561  6 Cl py                32      0.551655  6 Cl py         
-    28     -0.263202  6 Cl py         
+    16      0.499472  2 F  px                12      0.399292  2 F  px         
+    18      0.332160  2 F  pz                20      0.296061  3 H  s          
+    14      0.258893  2 F  pz                 6     -0.185633  1 C  s          
+    17     -0.169801  2 F  py         
 
- Vector   19  Occ=0.000000D+00  E= 3.026296D-01
-              MO Center= -5.9D-02,  9.8D-01,  6.0D-02, r^2= 2.9D+00
+ Vector   18  Occ=2.000000D+00  E=-2.877491D-01
+              MO Center=  4.1D-03,  1.4D+00,  4.8D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.868307  1 C  s                 20     -1.111358  3 H  s          
-    22     -0.991997  4 H  s                 24     -0.978680  5 H  s          
-     8     -0.895823  1 C  py                15      0.271132  2 F  s          
-     4     -0.210805  1 C  py         
+    17      0.444382  2 F  py                 6      0.363495  1 C  s          
+    13      0.348229  2 F  py                18      0.285258  2 F  pz         
+    36     -0.249022  6 Cl py                 9      0.238162  1 C  pz         
+    14      0.223258  2 F  pz                32     -0.223091  6 Cl py         
+     4      0.219930  1 C  py                 8      0.211090  1 C  py         
 
- Vector   20  Occ=0.000000D+00  E= 3.498323D-01
-              MO Center= -1.5D-01,  1.1D+00, -2.6D-01, r^2= 2.6D+00
+ Vector   19  Occ=0.000000D+00  E= 2.975561D-01
+              MO Center= -4.6D-02, -7.2D-02, -8.6D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22     -1.049987  4 H  s                  6      1.036848  1 C  s          
-     9     -0.846382  1 C  pz                24     -0.837545  5 H  s          
-    20      0.810211  3 H  s                  7     -0.444010  1 C  px         
-    15     -0.434761  2 F  s                  8      0.430199  1 C  py         
-    17      0.358061  2 F  py                 5     -0.185814  1 C  pz         
+     6      2.155971  1 C  s                 34     -1.183792  6 Cl s          
+     8     -1.047508  1 C  py                36     -1.014509  6 Cl py         
+    24     -0.652931  5 H  s                 37      0.644907  6 Cl pz         
+    22     -0.536192  4 H  s                 35      0.485400  6 Cl px         
+     9      0.378731  1 C  pz                 4     -0.265263  1 C  py         
 
- Vector   21  Occ=0.000000D+00  E= 3.643448D-01
-              MO Center= -4.1D-01,  8.5D-01, -3.4D-01, r^2= 2.6D+00
+ Vector   20  Occ=0.000000D+00  E= 3.375368D-01
+              MO Center= -2.9D-01,  4.4D-01, -6.3D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.549728  5 H  s                 22     -1.401871  4 H  s          
-     7      1.211126  1 C  px                 9     -0.643439  1 C  pz         
-     3      0.283026  1 C  px                 5     -0.152052  1 C  pz         
-    16     -0.151578  2 F  px         
+     6      1.553591  1 C  s                 22     -1.358899  4 H  s          
+    24     -1.207490  5 H  s                  9     -0.737382  1 C  pz         
+     7     -0.465151  1 C  px                36      0.389380  6 Cl py         
+     8      0.362989  1 C  py                34      0.284653  6 Cl s          
+    30      0.267318  6 Cl s                  5     -0.166671  1 C  pz         
 
- Vector   22  Occ=0.000000D+00  E= 3.819463D-01
-              MO Center=  2.5D-01,  1.1D+00,  6.2D-01, r^2= 2.2D+00
+ Vector   21  Occ=0.000000D+00  E= 3.862985D-01
+              MO Center= -5.7D-01,  3.8D-01, -7.1D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.581428  3 H  s                  9     -0.938963  1 C  pz         
-     6     -0.897215  1 C  s                  8     -0.555816  1 C  py         
-     7     -0.502461  1 C  px                15      0.498318  2 F  s          
-    24     -0.405462  5 H  s                 17     -0.393345  2 F  py         
-    22     -0.356089  4 H  s                  5     -0.206840  1 C  pz         
+    24      2.105566  5 H  s                 22     -1.912620  4 H  s          
+     7      1.555107  1 C  px                 9     -1.194293  1 C  pz         
+     6     -0.285272  1 C  s                 20      0.217244  3 H  s          
+     3      0.209781  1 C  px         
 
- Vector   23  Occ=0.000000D+00  E= 7.441990D-01
-              MO Center=  2.9D-01, -1.7D+00,  1.4D-01, r^2= 2.9D+00
+ Vector   22  Occ=0.000000D+00  E= 5.146222D-01
+              MO Center=  1.7D-01,  7.3D-01,  2.5D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.743217  6 Cl s                 34     -1.607794  6 Cl s          
-    26     -0.416122  6 Cl s                  6     -0.402880  1 C  s          
-     4     -0.263555  1 C  py                32     -0.197544  6 Cl py         
-    20      0.190681  3 H  s                 36      0.177642  6 Cl py         
-     8      0.150644  1 C  py         
+    20      2.854801  3 H  s                  6     -1.738365  1 C  s          
+     9     -1.215047  1 C  pz                 8     -0.909652  1 C  py         
+     7     -0.832090  1 C  px                34      0.600056  6 Cl s          
+    15     -0.555356  2 F  s                 30     -0.532987  6 Cl s          
+    24     -0.461585  5 H  s                 17      0.325879  2 F  py         
 
- Vector   24  Occ=0.000000D+00  E= 8.668831D-01
-              MO Center=  2.6D-01, -1.4D+00,  1.7D-01, r^2= 2.9D+00
+ Vector   23  Occ=0.000000D+00  E= 7.679446D-01
+              MO Center=  4.5D-01, -1.2D+00,  4.7D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.864676  6 Cl px                35     -0.798068  6 Cl px         
-    33     -0.763893  6 Cl pz                37      0.704825  6 Cl pz         
-     7     -0.401795  1 C  px                 9      0.353021  1 C  pz         
-    27     -0.251408  6 Cl px                21      0.250128  4 H  s          
-    29      0.222122  6 Cl pz                23     -0.186073  5 H  s          
+    34     -1.381727  6 Cl s                 30      1.267877  6 Cl s          
+    32     -0.793261  6 Cl py                36      0.613216  6 Cl py         
+     8     -0.429192  1 C  py                20      0.429870  3 H  s          
+     6     -0.397400  1 C  s                 26     -0.284637  6 Cl s          
+    31      0.256611  6 Cl px                33      0.253330  6 Cl pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.729876D-01
-              MO Center=  2.8D-01, -1.4D+00,  1.5D-01, r^2= 2.9D+00
+ Vector   24  Occ=0.000000D+00  E= 8.258316D-01
+              MO Center=  2.3D-01, -7.9D-01,  2.1D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.838452  6 Cl pz                31      0.783272  6 Cl px         
-    37     -0.777650  6 Cl pz                35     -0.725031  6 Cl px         
-     9     -0.358792  1 C  pz                 7     -0.309564  1 C  px         
-    29     -0.243458  6 Cl pz                27     -0.227530  6 Cl px         
-    32     -0.228126  6 Cl py                23     -0.198230  5 H  s          
+    37     -1.042375  6 Cl pz                33      0.969654  6 Cl pz         
+    35     -0.659297  6 Cl px                31      0.605411  6 Cl px         
+    34      0.544042  6 Cl s                 30     -0.344079  6 Cl s          
+    32      0.322340  6 Cl py                29     -0.274130  6 Cl pz         
+     6     -0.193894  1 C  s                 24     -0.194211  5 H  s          
 
- Vector   26  Occ=0.000000D+00  E= 8.831105D-01
-              MO Center=  1.9D-01, -9.9D-01,  1.2D-01, r^2= 3.6D+00
+ Vector   25  Occ=0.000000D+00  E= 8.355599D-01
+              MO Center=  3.7D-01, -7.9D-01,  3.9D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.006232  6 Cl py                36     -0.905973  6 Cl py         
-     4     -0.491250  1 C  py                 8      0.370203  1 C  py         
-     6     -0.334809  1 C  s                 33      0.316457  6 Cl pz         
-    37     -0.298871  6 Cl pz                28     -0.293910  6 Cl py         
-    20      0.242153  3 H  s                 19      0.197005  3 H  s          
+    35     -1.057865  6 Cl px                31      1.017401  6 Cl px         
+    37      0.721591  6 Cl pz                33     -0.680297  6 Cl pz         
+    24     -0.289189  5 H  s                 27     -0.288424  6 Cl px         
+    22      0.265725  4 H  s                 29      0.192282  6 Cl pz         
 
- Vector   27  Occ=0.000000D+00  E= 9.556914D-01
-              MO Center= -1.4D-01,  1.0D+00, -7.9D-02, r^2= 2.6D+00
+ Vector   26  Occ=0.000000D+00  E= 8.726518D-01
+              MO Center= -3.4D-01,  1.5D-01, -4.2D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.190498  1 C  pz                 7      0.796877  1 C  px         
-     5     -0.630463  1 C  pz                19     -0.520897  3 H  s          
-     3     -0.422978  1 C  px                33      0.311396  6 Cl pz         
-    37     -0.312515  6 Cl pz                23      0.302469  5 H  s          
-    21      0.243292  4 H  s                 31      0.193693  6 Cl px         
+    34      1.457651  6 Cl s                 30     -1.071652  6 Cl s          
+    36      0.741977  6 Cl py                 8      0.661849  1 C  py         
+    20     -0.608488  3 H  s                  7      0.577052  1 C  px         
+     9      0.549773  1 C  pz                35     -0.495650  6 Cl px         
+    37     -0.486237  6 Cl pz                23      0.436086  5 H  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.590986D-01
-              MO Center= -3.8D-02,  8.9D-01,  1.6D-01, r^2= 3.0D+00
+ Vector   27  Occ=0.000000D+00  E= 9.379269D-01
+              MO Center=  3.3D-01,  3.6D-01,  2.4D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.109066  1 C  px                 9     -0.739090  1 C  pz         
-     3     -0.609988  1 C  px                21     -0.473316  4 H  s          
-    23      0.440095  5 H  s                  5      0.409953  1 C  pz         
-    31      0.362690  6 Cl px                35     -0.364424  6 Cl px         
-    33     -0.251868  6 Cl pz                37      0.252751  6 Cl pz         
+    20      1.618732  3 H  s                 34     -1.521439  6 Cl s          
+    36     -1.286597  6 Cl py                30      0.992644  6 Cl s          
+     7      0.758429  1 C  px                32      0.650352  6 Cl py         
+    15     -0.417486  2 F  s                 19     -0.374420  3 H  s          
+     3     -0.362646  1 C  px                24      0.332013  5 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.037924D+00
+              MO Center= -4.5D-02,  6.0D-01, -2.7D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.306530  1 C  pz                 7     -1.047194  1 C  px         
+    34     -0.975193  6 Cl s                  8     -0.946744  1 C  py         
+    36     -0.688218  6 Cl py                20      0.640968  3 H  s          
+     5     -0.625123  1 C  pz                22      0.620605  4 H  s          
+    21      0.555112  4 H  s                  4      0.502099  1 C  py         
 
 
  center of mass
  --------------
- x =   0.13737993 y =   0.10821739 z =   0.26512436
+ x =   0.21477852 y =   0.70231001 z =   0.64405824
 
  moments of inertia (a.u.)
  ------------------
-         952.523070787852         119.262388336676          -0.892289805282
-         119.262388336676          27.493394445658           3.060282851319
-          -0.892289805282           3.060282851319         966.805406434952
+         469.501619700956          50.173815359821          -9.884268847960
+          50.173815359821          67.576108091674         -52.395161943498
+          -9.884268847960         -52.395161943498         440.188461892493
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.19   1.99  0.38  1.54  1.02  1.26
-    2 F    9     9.46   1.98  0.44  2.46  1.55  3.03
-    3 H    1     0.78   0.49  0.29
-    4 H    1     0.79   0.49  0.31
-    5 H    1     0.79   0.49  0.30
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.14
+    1 C    6     7.01   1.99  0.38  1.80  1.25  1.59
+    2 F    9     9.80   1.98  0.42  2.49  1.56  3.35
+    3 H    1     0.54   0.48  0.06
+    4 H    1     0.76   0.50  0.25
+    5 H    1     0.74   0.53  0.22
+    6 Cl  17    17.14   2.00  1.96  5.91  1.10  3.09  0.86  2.22
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -165441,19 +109285,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.502730      0.000000      4.431530
-     1   0 1 0      2.236474      0.000000      5.351455
-     1   0 0 1     -0.425392      0.000000      8.824338
+     1   1 0 0     -0.334864      0.000000      6.373304
+     1   0 1 0     -2.621026      0.000000     24.658310
+     1   0 0 1     -1.618512      0.000000     20.079818
 
-     2   2 0 0    -20.556210      0.000000     13.573406
-     2   1 1 0      2.775162      0.000000    -57.107982
-     2   1 0 1     -0.076360      0.000000      1.744925
-     2   0 2 0    -40.218931      0.000000    459.477503
-     2   0 1 1      0.399387      0.000000     -0.986421
-     2   0 0 2    -20.251234      0.000000      8.388842
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -19.295395      0.000000     13.571726
+     2   1 1 0      0.646600      0.000000    -19.778079
+     2   1 0 1     -0.830993      0.000000      9.223077
+     2   0 2 0    -36.571249      0.000000    219.946653
+     2   0 1 1     -4.971782      0.000000     38.220261
+     2   0 0 2    -21.754425      0.000000     39.892696
 
                               NWChem Gradients Module
                               -----------------------
@@ -165470,42 +109311,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.229232   2.294310   0.055053   -0.003770  -0.003166  -0.004477
-   2 F      -0.430396   4.963733   0.362112    0.006973  -0.000770   0.011366
-   3 H       0.824532   1.718992   1.680272   -0.000431   0.011919   0.000234
-   4 H       0.769349   1.804383  -1.662936   -0.001671  -0.008553  -0.004037
-   5 H      -2.063669   1.401638  -0.000717   -0.000397  -0.006490  -0.003513
-   6 Cl      0.597075  -3.412531   0.306964   -0.000703   0.007060   0.000427
+   1 C      -0.484917   1.033598  -0.716551   -0.005137   0.033155   0.094627
+   2 F      -0.007946   4.367820   1.572055   -0.005474  -0.082187  -0.055200
+   3 H       0.232478   2.095797   0.535808   -0.032139  -0.123750  -0.045108
+   4 H       0.517149   0.977966  -2.322889    0.003573  -0.021644   0.078684
+   5 H      -2.223118   0.773196  -0.235299    0.124472  -0.019649   0.021210
+   6 Cl      0.636930  -1.452977   0.720765   -0.085296   0.214075  -0.094212
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.36   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.36   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     2
- neb: final energy  -595.75988275937630     
+ neb: final energy  -595.48982189307287     
  neb: running bead                     3
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.60797400    1.01070080   -1.18003947     2.000
+     2    0.46393820    4.74331867    2.73554203     1.720
+     3   -0.16317367    2.62121661   -0.08888835     1.300
+     4    0.81584918    0.94679562   -2.52545923     1.300
+     5   -2.26836081    0.70990084   -0.13639160     1.300
+     6    0.76280521   -1.82193124    1.21001455     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     22,     0 )       0
+    2 (     28,     0 )       0
+    3 (      8,     0 )       0
+    4 (     12,     0 )       0
+    5 (     13,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      109
+ molecular surface =    105.612 angstrom**2
+ molecular volume  =     65.229 angstrom**3
+ G(cav/disp)       =      1.388 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -165514,31 +109381,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.19638052    2.24710406    0.09537107     2.000
-     2   -0.12732526    4.94560206    0.88928659     1.720
-     3    0.83596231    1.66987312    1.69242536     1.300
-     4    0.75326064    1.83164011   -1.69300613     1.300
-     5   -2.09307416    1.42835288   -0.01620029     1.300
-     6    0.61882083   -3.16583789    0.34795730     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     17,   165 )     165
-    2 (     24,   365 )     365
-    3 (     10,   119 )     119
-    4 (      9,   148 )     148
-    5 (     14,   145 )     145
-    6 (     28,   501 )     501
- number of -cosmo- surface points =      102
- molecular surface =     89.173 angstrom**2
- molecular volume  =     54.969 angstrom**3
- G(cav/disp)       =      1.306 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -165574,7 +109416,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at     362.6s
+ Forming initial guess at     365.5s
 
 
  Loading old vectors from job with title :
@@ -165582,7 +109424,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     362.6s
+ Starting SCF solution at     365.5s
 
 
 
@@ -165595,289 +109437,279 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 102
-rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 102
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42386
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.900D+04 #integrals = 1.736D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.7429872028  1.50D-02  3.90D-03    355.9
-                 2     -595.7430048621  1.53D-04  6.25D-05    355.9
-                 3     -595.7430050055  1.40D-05  5.83D-06    356.0
-                 4     -595.7430051439  1.45D-06  5.35D-07    356.1
-                 5     -595.7430050580  9.16D-07  3.97D-07    356.1
+                 1     -595.5831770102  6.23D-02  1.68D-02    365.5
+                 2     -595.5835582016  4.19D-03  2.05D-03    365.6
+                 3     -595.5835625298  5.51D-04  4.48D-04    365.8
+                 4     -595.5835626287  1.29D-04  1.06D-04    366.1
+                 5     -595.5835626341  3.05D-05  2.51D-05    366.3
+                 6     -595.5835626369  7.20D-06  5.91D-06    366.5
+                 7     -595.5835626275  1.70D-06  1.39D-06    366.6
+                 8     -595.5835626356  3.95D-07  3.25D-07    366.8
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7430050580
- (electrostatic) solvation energy =       595.7430050580 (******** kcal/mol)
+                 sol phase energy =      -595.5835626356
+ (electrostatic) solvation energy =       595.5835626356 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.743005057997
-      One-electron energy =  -1005.527468756384
-      Two-electron energy =    320.293325829441
- Nuclear repulsion energy =     82.888940949666
-             COSMO energy =      6.602196919279
+         Total SCF energy =   -595.583562635614
+      One-electron energy =  -1011.005309509774
+      Two-electron energy =    323.425202377794
+ Nuclear repulsion energy =     85.118284633642
+             COSMO energy =      6.878259862724
 
-        Time for solution =      0.4s
+        Time for solution =      1.3s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9718
-    2  -26.0926
-    3  -11.2238
-    4  -10.3608
-    5   -7.8237
-    6   -7.8236
-    7   -7.8236
-    8   -1.5076
-    9   -0.9509
-   10   -0.9201
-   11   -0.6549
-   12   -0.6331
-   13   -0.5929
-   14   -0.5049
-   15   -0.5038
-   16   -0.3627
-   17   -0.3625
-   18   -0.3571
-   19    0.2952
-   20    0.3177
-   21    0.3597
-   22    0.3906
-   23    0.7451
-   24    0.8644
-   25    0.8757
-   26    0.9007
-   27    0.9585
-   28    0.9687
+    1 -104.0587
+    2  -25.8097
+    3  -11.2295
+    4  -10.4502
+    5   -7.9138
+    6   -7.9112
+    7   -7.9110
+    8   -1.2362
+    9   -1.0688
+   10   -0.9332
+   11   -0.6886
+   12   -0.5574
+   13   -0.4456
+   14   -0.4260
+   15   -0.4160
+   16   -0.3466
+   17   -0.3461
+   18   -0.3288
+   19    0.1234
+   20    0.2559
+   21    0.3848
+   22    0.4279
+   23    0.7309
+   24    0.8109
+   25    0.8417
+   26    0.8805
+   27    0.9272
+   28    1.0487
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    9  Occ=2.000000D+00  E=-9.509104D-01
-              MO Center=  2.1D-01, -8.2D-01,  1.6D-01, r^2= 2.6D+00
+ Vector    8  Occ=2.000000D+00  E=-1.236157D+00
+              MO Center=  2.4D-01,  2.5D+00,  1.4D+00, r^2= 3.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.463243  6 Cl s                 34      0.465225  6 Cl s          
-    26     -0.387341  6 Cl s                  6      0.302135  1 C  s          
+    15      0.827870  2 F  s                 10     -0.253116  2 F  s          
+    11      0.229455  2 F  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.200906D-01
-              MO Center=  3.8D-02,  3.7D-01,  1.2D-01, r^2= 3.1D+00
+ Vector    9  Occ=2.000000D+00  E=-1.068782D+00
+              MO Center=  1.4D-01, -4.1D-01,  2.4D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.494766  1 C  s                 34     -0.323023  6 Cl s          
-    30     -0.302568  6 Cl s                 26      0.257203  6 Cl s          
-    15     -0.223740  2 F  s                  2      0.180084  1 C  s          
-     1     -0.170317  1 C  s          
+    30      0.466981  6 Cl s                 34      0.390488  6 Cl s          
+    26     -0.375130  6 Cl s                  6      0.367362  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.548986D-01
-              MO Center= -7.9D-02,  1.8D+00,  2.5D-01, r^2= 1.4D+00
+ Vector   10  Occ=2.000000D+00  E=-9.332211D-01
+              MO Center= -4.8D-02,  1.2D-01, -1.2D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.252699  2 F  pz                 5      0.251025  1 C  pz         
-    14      0.235451  2 F  pz                17     -0.218332  2 F  py         
-     9      0.211804  1 C  pz                13     -0.194937  2 F  py         
-    16      0.183738  2 F  px                12      0.169914  2 F  px         
-    19      0.155164  3 H  s          
+     6      0.534727  1 C  s                 34     -0.373644  6 Cl s          
+    30     -0.338168  6 Cl s                 26      0.281170  6 Cl s          
+     2      0.180763  1 C  s                  1     -0.174404  1 C  s          
 
- Vector   12  Occ=2.000000D+00  E=-6.330917D-01
-              MO Center= -1.2D-01,  1.9D+00,  2.0D-01, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-6.885559D-01
+              MO Center= -2.6D-01,  4.7D-01, -6.8D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.356884  2 F  px                12      0.328385  2 F  px         
-     7      0.232197  1 C  px                 3      0.223264  1 C  px         
-    18     -0.209928  2 F  pz                14     -0.193238  2 F  pz         
+     3      0.308705  1 C  px                 7      0.277467  1 C  px         
+     5     -0.257129  1 C  pz                21      0.236709  4 H  s          
+     9     -0.233329  1 C  pz                23     -0.203556  5 H  s          
 
- Vector   13  Occ=2.000000D+00  E=-5.929309D-01
-              MO Center= -5.7D-02,  2.2D+00,  3.7D-01, r^2= 1.4D+00
+ Vector   12  Occ=2.000000D+00  E=-5.574201D-01
+              MO Center= -2.1D-01,  5.4D-01, -2.8D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.389033  2 F  py                13      0.324737  2 F  py         
-    18      0.302116  2 F  pz                14      0.260640  2 F  pz         
-     4     -0.245235  1 C  py                 8     -0.162431  1 C  py         
+     4      0.313474  1 C  py                 8      0.271560  1 C  py         
+    19      0.235297  3 H  s                 20      0.180369  3 H  s          
+     5      0.171503  1 C  pz         
 
- Vector   14  Occ=2.000000D+00  E=-5.049019D-01
-              MO Center= -2.0D-01,  1.7D+00,  1.1D-01, r^2= 1.7D+00
+ Vector   13  Occ=2.000000D+00  E=-4.456248D-01
+              MO Center=  2.2D-01, -6.5D-01,  3.6D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.418539  2 F  px                12      0.352816  2 F  px         
-     3     -0.279956  1 C  px                24      0.231971  5 H  s          
-    23      0.207550  5 H  s                 22     -0.190861  4 H  s          
-    21     -0.170716  4 H  s          
+    32      0.464792  6 Cl py                36      0.415082  6 Cl py         
+    28     -0.219628  6 Cl py                33     -0.211374  6 Cl pz         
+    37     -0.179759  6 Cl pz                 9      0.163480  1 C  pz         
 
- Vector   15  Occ=2.000000D+00  E=-5.037981D-01
-              MO Center=  4.7D-02,  1.8D+00,  3.5D-01, r^2= 1.6D+00
+ Vector   14  Occ=2.000000D+00  E=-4.260487D-01
+              MO Center=  3.9D-01, -9.3D-01,  6.1D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.374744  2 F  pz                14      0.318092  2 F  pz         
-     5     -0.263604  1 C  pz                17     -0.242649  2 F  py         
-    19     -0.217641  3 H  s                 13     -0.200561  2 F  py         
-    20     -0.179283  3 H  s                  9     -0.153189  1 C  pz         
+    33     -0.392656  6 Cl pz                31      0.388543  6 Cl px         
+    35      0.367580  6 Cl px                37     -0.368826  6 Cl pz         
+    32     -0.190214  6 Cl py                29      0.183124  6 Cl pz         
+    27     -0.181306  6 Cl px                36     -0.181017  6 Cl py         
 
- Vector   16  Occ=2.000000D+00  E=-3.626710D-01
-              MO Center=  3.3D-01, -1.7D+00,  1.8D-01, r^2= 1.3D+00
+ Vector   15  Occ=2.000000D+00  E=-4.160395D-01
+              MO Center=  3.0D-01, -6.9D-01,  5.2D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.547148  6 Cl pz                33      0.517556  6 Cl pz         
-    29     -0.247782  6 Cl pz                35      0.183276  6 Cl px         
-    31      0.173481  6 Cl px         
+    31      0.414419  6 Cl px                35      0.391913  6 Cl px         
+    33      0.304612  6 Cl pz                37      0.283406  6 Cl pz         
+    32      0.201984  6 Cl py                27     -0.193205  6 Cl px         
+    36      0.192681  6 Cl py         
 
- Vector   17  Occ=2.000000D+00  E=-3.624773D-01
-              MO Center=  3.2D-01, -1.7D+00,  1.8D-01, r^2= 1.3D+00
+ Vector   16  Occ=2.000000D+00  E=-3.466036D-01
+              MO Center=  2.5D-01,  2.5D+00,  1.4D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.552332  6 Cl px                31      0.522479  6 Cl px         
-    27     -0.250116  6 Cl px                37     -0.179581  6 Cl pz         
-    33     -0.169771  6 Cl pz         
+    16      0.615115  2 F  px                12      0.487412  2 F  px         
+    18     -0.175465  2 F  pz         
 
- Vector   18  Occ=2.000000D+00  E=-3.571091D-01
-              MO Center=  3.2D-01, -1.6D+00,  1.9D-01, r^2= 1.6D+00
+ Vector   17  Occ=2.000000D+00  E=-3.460750D-01
+              MO Center=  2.5D-01,  2.5D+00,  1.4D+00, r^2= 5.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.572250  6 Cl py                32      0.547276  6 Cl py         
-    28     -0.261119  6 Cl py         
+    17      0.528556  2 F  py                13      0.418512  2 F  py         
+    18     -0.328049  2 F  pz                14     -0.260550  2 F  pz         
+    16     -0.164657  2 F  px         
 
- Vector   19  Occ=0.000000D+00  E= 2.951917D-01
-              MO Center=  1.6D-02,  1.2D+00,  2.7D-01, r^2= 2.4D+00
+ Vector   18  Occ=2.000000D+00  E=-3.288440D-01
+              MO Center=  2.0D-01,  2.3D+00,  1.3D+00, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.200391  1 C  s                 20     -1.175659  3 H  s          
-     8     -0.969460  1 C  py                24     -0.537587  5 H  s          
-    22     -0.507710  4 H  s                 15      0.401656  2 F  s          
-     4     -0.301827  1 C  py                17     -0.296012  2 F  py         
-     7      0.235857  1 C  px                 9      0.190006  1 C  pz         
+    18      0.482452  2 F  pz                14      0.390774  2 F  pz         
+    17      0.331593  2 F  py                20     -0.323737  3 H  s          
+     6      0.285809  1 C  s                 13      0.269821  2 F  py         
+     8      0.210934  1 C  py         
 
- Vector   20  Occ=0.000000D+00  E= 3.176536D-01
-              MO Center= -3.3D-01,  9.5D-01, -4.1D-01, r^2= 2.7D+00
+ Vector   19  Occ=0.000000D+00  E= 1.234346D-01
+              MO Center= -1.6D-01,  1.9D-01, -3.3D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.780842  1 C  s                 22     -1.198403  4 H  s          
-    24     -1.174197  5 H  s                  9     -0.559253  1 C  pz         
-     7     -0.326669  1 C  px                17      0.257217  2 F  py         
-    15     -0.255121  2 F  s                 30      0.177887  6 Cl s          
-     1     -0.158517  1 C  s                 18      0.158856  2 F  pz         
+     9     -0.564867  1 C  pz                 8      0.514183  1 C  py         
+    36      0.449935  6 Cl py                 7     -0.408946  1 C  px         
+    37     -0.367341  6 Cl pz                34      0.318100  6 Cl s          
+     6     -0.302713  1 C  s                  4      0.241676  1 C  py         
+     5     -0.233961  1 C  pz                32      0.218345  6 Cl py         
 
- Vector   21  Occ=0.000000D+00  E= 3.596877D-01
-              MO Center= -3.4D-01,  8.8D-01, -3.9D-01, r^2= 2.6D+00
+ Vector   20  Occ=0.000000D+00  E= 2.559226D-01
+              MO Center= -4.3D-01,  3.9D-01, -6.6D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.450844  5 H  s                 22      1.430159  4 H  s          
-     7     -1.163867  1 C  px                 9      0.655043  1 C  pz         
-     3     -0.280860  1 C  px                 5      0.159512  1 C  pz         
-     8     -0.154305  1 C  py         
+     6      1.762846  1 C  s                 24     -1.207340  5 H  s          
+    22     -1.115085  4 H  s                  8     -0.334581  1 C  py         
 
- Vector   22  Occ=0.000000D+00  E= 3.906492D-01
-              MO Center=  3.0D-01,  9.8D-01,  6.8D-01, r^2= 2.3D+00
+ Vector   21  Occ=0.000000D+00  E= 3.848160D-01
+              MO Center= -3.3D-01,  3.7D-01, -8.1D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.829737  3 H  s                  9     -1.173837  1 C  pz         
-     6     -0.793097  1 C  s                  7     -0.618742  1 C  px         
-    22     -0.553180  4 H  s                 24     -0.511431  5 H  s          
-    15      0.397560  2 F  s                  8     -0.372439  1 C  py         
-    17     -0.334655  2 F  py                 5     -0.242850  1 C  pz         
+    22      2.083375  4 H  s                 24     -1.953684  5 H  s          
+     7     -1.517074  1 C  px                 9      1.190686  1 C  pz         
+     3     -0.249308  1 C  px                 5      0.182152  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.450775D-01
-              MO Center=  3.1D-01, -1.6D+00,  1.6D-01, r^2= 2.7D+00
+ Vector   22  Occ=0.000000D+00  E= 4.279186D-01
+              MO Center= -1.1D-01,  1.2D+00, -1.1D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.735732  6 Cl s                 34     -1.596649  6 Cl s          
-    26     -0.415301  6 Cl s                  6     -0.358263  1 C  s          
-     4     -0.256127  1 C  py                32     -0.236803  6 Cl py         
-    36      0.219284  6 Cl py                20      0.208496  3 H  s          
-     8      0.168948  1 C  py         
+    20      2.045150  3 H  s                  6     -1.479406  1 C  s          
+     8     -0.938128  1 C  py                 9     -0.673537  1 C  pz         
+     7     -0.257197  1 C  px                30     -0.236633  6 Cl s          
+    15     -0.232948  2 F  s                 18      0.227310  2 F  pz         
+     4     -0.215187  1 C  py                34      0.188848  6 Cl s          
 
- Vector   24  Occ=0.000000D+00  E= 8.644168D-01
-              MO Center=  2.7D-01, -1.3D+00,  1.9D-01, r^2= 2.9D+00
+ Vector   23  Occ=0.000000D+00  E= 7.308689D-01
+              MO Center=  5.6D-01, -1.2D+00,  8.0D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.929286  6 Cl px                35     -0.853228  6 Cl px         
-    33     -0.666083  6 Cl pz                37      0.611609  6 Cl pz         
-     7     -0.428594  1 C  px                 9      0.321633  1 C  pz         
-    27     -0.270537  6 Cl px                21      0.248013  4 H  s          
-    23     -0.214525  5 H  s                 29      0.193913  6 Cl pz         
+    30      1.655870  6 Cl s                 34     -1.592348  6 Cl s          
+    32     -0.399011  6 Cl py                26     -0.381125  6 Cl s          
+    36      0.314870  6 Cl py                20      0.291154  3 H  s          
+    33      0.249574  6 Cl pz                 6     -0.221652  1 C  s          
+    31      0.211276  6 Cl px                37     -0.194856  6 Cl pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.757040D-01
-              MO Center=  2.8D-01, -1.4D+00,  1.5D-01, r^2= 2.7D+00
+ Vector   24  Occ=0.000000D+00  E= 8.108816D-01
+              MO Center=  2.5D-01, -6.2D-01,  3.9D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.943833  6 Cl pz                37     -0.877367  6 Cl pz         
-    31      0.696377  6 Cl px                35     -0.645712  6 Cl px         
-     9     -0.475395  1 C  pz                 7     -0.318626  1 C  px         
-    29     -0.273922  6 Cl pz                20      0.251634  3 H  s          
-    27     -0.202196  6 Cl px                19      0.184668  3 H  s          
+    33      0.767623  6 Cl pz                37     -0.707128  6 Cl pz         
+    32      0.637045  6 Cl py                36     -0.563818  6 Cl py         
+    31      0.433637  6 Cl px                35     -0.389949  6 Cl px         
+    19      0.243373  3 H  s                  5      0.234360  1 C  pz         
+     9     -0.235406  1 C  pz                29     -0.222496  6 Cl pz         
 
- Vector   26  Occ=0.000000D+00  E= 9.007332D-01
-              MO Center=  2.1D-01, -9.4D-01,  1.5D-01, r^2= 3.2D+00
+ Vector   25  Occ=0.000000D+00  E= 8.417198D-01
+              MO Center=  4.1D-01, -9.6D-01,  6.3D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.057619  6 Cl py                36     -0.953453  6 Cl py         
-     4     -0.476184  1 C  py                 8      0.361737  1 C  py         
-    28     -0.308317  6 Cl py                 6     -0.286980  1 C  s          
-    20      0.246261  3 H  s                 33      0.203275  6 Cl pz         
-    37     -0.198139  6 Cl pz                19      0.170900  3 H  s          
+    31      1.014432  6 Cl px                35     -0.994903  6 Cl px         
+    37      0.698506  6 Cl pz                33     -0.683471  6 Cl pz         
+    24     -0.338084  5 H  s                 27     -0.289217  6 Cl px         
+    22      0.211621  4 H  s                 29      0.194973  6 Cl pz         
+    36     -0.174699  6 Cl py                32      0.154326  6 Cl py         
 
- Vector   27  Occ=0.000000D+00  E= 9.585066D-01
-              MO Center= -1.4D-01,  9.8D-01, -6.4D-02, r^2= 2.6D+00
+ Vector   26  Occ=0.000000D+00  E= 8.805188D-01
+              MO Center=  1.3D-01, -3.3D-01,  2.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.279234  1 C  pz                 7      0.781006  1 C  px         
-     5     -0.649449  1 C  pz                19     -0.498390  3 H  s          
-     3     -0.410857  1 C  px                37     -0.337401  6 Cl pz         
-    33      0.330589  6 Cl pz                23      0.282850  5 H  s          
-    21      0.265308  4 H  s                 20     -0.207139  3 H  s          
+    36      1.186867  6 Cl py                34      1.008539  6 Cl s          
+    32     -0.896108  6 Cl py                 9     -0.724008  1 C  pz         
+    30     -0.709421  6 Cl s                 35     -0.489687  6 Cl px         
+     8      0.485318  1 C  py                37     -0.445632  6 Cl pz         
+     5      0.439987  1 C  pz                20     -0.352828  3 H  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.686924D-01
-              MO Center= -4.3D-03,  8.3D-01,  1.6D-01, r^2= 3.0D+00
+ Vector   27  Occ=0.000000D+00  E= 9.271584D-01
+              MO Center= -2.1D-01, -3.5D-02, -4.0D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.094046  1 C  px                 9     -0.669625  1 C  pz         
-     3     -0.624287  1 C  px                21     -0.461197  4 H  s          
-    23      0.450505  5 H  s                 35     -0.412785  6 Cl px         
-    31      0.401767  6 Cl px                 5      0.381329  1 C  pz         
-    37      0.260049  6 Cl pz                33     -0.253720  6 Cl pz         
+     8      1.074994  1 C  py                37     -0.764848  6 Cl pz         
+    34      0.744880  6 Cl s                  4     -0.558454  1 C  py         
+    30     -0.531473  6 Cl s                 33      0.525350  6 Cl pz         
+    35     -0.521941  6 Cl px                19     -0.458323  3 H  s          
+     7      0.399907  1 C  px                22     -0.387282  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.048719D+00
+              MO Center= -3.3D-01,  5.0D-01, -5.6D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8     -0.748329  1 C  py                 4      0.687332  1 C  py         
+     7      0.565986  1 C  px                 3     -0.522101  1 C  px         
+     6     -0.521538  1 C  s                  5     -0.459873  1 C  pz         
+    32     -0.407215  6 Cl py                36      0.369665  6 Cl py         
+    30     -0.320338  6 Cl s                 33      0.310953  6 Cl pz         
 
 
  center of mass
  --------------
- x =   0.23707703 y =   0.22012389 z =   0.43759838
+ x =   0.38504434 y =   0.62101714 z =   1.12117972
 
  moments of inertia (a.u.)
  ------------------
-         892.588208227603          89.581784179468           1.828921402140
-          89.581784179468          27.907425357933         -40.660997881152
-           1.828921402140         -40.660997881152         896.631679431071
+         667.317964187966          31.937199613930         -33.463275257780
+          31.937199613930         154.334908128226        -104.333094933927
+         -33.463275257780        -104.333094933927         562.037128516559
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.22   1.99  0.38  1.52  1.04  1.29
-    2 F    9     9.47   1.98  0.44  2.45  1.55  3.04
-    3 H    1     0.76   0.50  0.26
-    4 H    1     0.79   0.48  0.31
-    5 H    1     0.79   0.48  0.31
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.13
+    1 C    6     6.75   1.99  0.39  1.51  1.19  1.67
+    2 F    9     9.85   1.98  0.42  2.47  1.58  3.39
+    3 H    1     0.69   0.45  0.24
+    4 H    1     0.63   0.46  0.17
+    5 H    1     0.61   0.45  0.16
+    6 Cl  17    17.47   2.00  1.96  5.91  1.09  2.96  0.92  2.63
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -165886,19 +109718,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.627215      0.000000      7.691892
-     1   0 1 0      1.918143      0.000000      9.103665
-     1   0 0 1     -0.677266      0.000000     14.474299
+     1   1 0 0     -1.042302      0.000000     11.879603
+     1   0 1 0     -2.550308      0.000000     22.059155
+     1   0 0 1     -3.427047      0.000000     35.359150
 
-     2   2 0 0    -20.496724      0.000000     12.534458
-     2   1 1 0      2.199716      0.000000    -41.833490
-     2   1 0 1     -0.080090      0.000000      2.702500
-     2   0 2 0    -39.221360      0.000000    428.994254
-     2   0 1 1     -0.584212      0.000000     21.843590
-     2   0 0 2    -20.440666      0.000000     14.961148
-
-
- Parallel integral file used       5 records with       0 large values
+     2   2 0 0    -19.449000      0.000000     19.884459
+     2   1 1 0     -1.499197      0.000000     -8.773237
+     2   1 0 1     -2.624676      0.000000     29.681290
+     2   0 2 0    -40.894908      0.000000    273.322271
+     2   0 1 1    -10.950738      0.000000     69.425437
+     2   0 0 2    -26.497248      0.000000    106.998418
 
                               NWChem Gradients Module
                               -----------------------
@@ -165915,42 +109744,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.196381   2.247104   0.095371   -0.003330  -0.025803  -0.012821
-   2 F      -0.127325   4.945602   0.889287    0.017772   0.013177   0.033828
-   3 H       0.835962   1.669873   1.692425   -0.005470   0.032875  -0.001928
-   4 H       0.753261   1.831640  -1.693006    0.000557  -0.016612  -0.012161
-   5 H      -2.093074   1.428353  -0.016200   -0.008460  -0.017279  -0.008101
-   6 Cl      0.618821  -3.165838   0.347957   -0.001069   0.013642   0.001183
+   1 C      -0.607974   1.010701  -1.180039   -0.028651  -0.014125  -0.081212
+   2 F       0.463938   4.743319   2.735542    0.001416   0.001354   0.007417
+   3 H      -0.163174   2.621217  -0.088888   -0.025185  -0.026485  -0.027985
+   4 H       0.815849   0.946796  -2.525459    0.012945   0.020798   0.052909
+   5 H      -2.268361   0.709901  -0.136392    0.053904   0.018030   0.050615
+   6 Cl      0.762805  -1.821931   1.210015   -0.014430   0.000430  -0.001744
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     3
- neb: final energy  -595.74300505799749     
+ neb: final energy  -595.58356263561416     
  neb: running bead                     4
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.58617849    0.97871270   -1.12047442     2.000
+     2    1.08653163    6.07661345    3.34848796     1.720
+     3   -0.27104138    2.76214445    0.09255960     1.300
+     4    0.77563381    0.97213411   -2.67034378     1.300
+     5   -2.64904913    0.68788463   -0.75434671     1.300
+     6    0.98958382   -2.64870653    1.49844037     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     23,     0 )       0
+    2 (     31,     0 )       0
+    3 (     15,     0 )       0
+    4 (     12,     0 )       0
+    5 (     16,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      125
+ molecular surface =    117.374 angstrom**2
+ molecular volume  =     71.557 angstrom**3
+ G(cav/disp)       =      1.447 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -165959,31 +109814,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.17495274    2.00195619    0.07042437     2.000
-     2    0.15200329    5.02364878    1.38109800     1.720
-     3    0.83333059    1.81922668    1.73322816     1.300
-     4    0.77587816    1.78720729   -1.73624683     1.300
-     5   -2.12922562    1.38426711   -0.02363316     1.300
-     6    0.59556299   -3.00357476    0.33130794     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   166 )     166
-    2 (     24,   385 )     385
-    3 (      8,   105 )     105
-    4 (     11,   153 )     153
-    5 (     14,   142 )     142
-    6 (     28,   489 )     489
- number of -cosmo- surface points =      104
- molecular surface =     89.025 angstrom**2
- molecular volume  =     54.838 angstrom**3
- G(cav/disp)       =      1.305 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -166019,7 +109849,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at     363.5s
+ Forming initial guess at     367.0s
 
 
  Loading old vectors from job with title :
@@ -166027,7 +109857,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     363.5s
+ Starting SCF solution at     367.0s
 
 
 
@@ -166041,286 +109871,276 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42386
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.947D+04 #integrals = 1.758D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6891130376  8.72D-03  4.56D-03    356.8
-                 2     -595.6891229578  1.49D-04  5.05D-05    356.8
-                 3     -595.6891232277  1.23D-05  5.97D-06    356.9
-                 4     -595.6891231857  1.82D-06  6.93D-07    357.0
-                 5     -595.6891232169  4.24D-07  2.18D-07    357.0
+                 1     -595.5747751668  6.16D-02  2.39D-02    367.0
+                 2     -595.5750967068  1.85D-03  7.41D-04    367.1
+                 3     -595.5750977234  2.66D-04  2.00D-04    367.4
+                 4     -595.5750977510  6.10D-05  5.18D-05    367.6
+                 5     -595.5750977521  1.55D-05  1.36D-05    367.8
+                 6     -595.5750977528  4.10D-06  3.59D-06    368.0
+                 7     -595.5750977537  1.09D-06  9.49D-07    368.1
+                 8     -595.5750977496  2.88D-07  2.51D-07    368.2
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6891232169
- (electrostatic) solvation energy =       595.6891232169 (******** kcal/mol)
+                 sol phase energy =      -595.5750977496
+ (electrostatic) solvation energy =       595.5750977496 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.689123216938
-      One-electron energy =  -1003.584071897578
-      Two-electron energy =    319.582696251166
- Nuclear repulsion energy =     81.716438445916
-             COSMO energy =      6.595813983558
+         Total SCF energy =   -595.575097749613
+      One-electron energy =   -978.140686519403
+      Two-electron energy =    307.161239674666
+ Nuclear repulsion energy =     69.074803891259
+             COSMO energy =      6.329545203865
 
-        Time for solution =      0.4s
+        Time for solution =      1.3s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9773
-    2  -26.0246
-    3  -11.2399
-    4  -10.3665
-    5   -7.8294
-    6   -7.8291
-    7   -7.8291
-    8   -1.4180
-    9   -0.9631
-   10   -0.9205
-   11   -0.6406
-   12   -0.6014
-   13   -0.5073
-   14   -0.4983
-   15   -0.4743
-   16   -0.3673
-   17   -0.3669
-   18   -0.3559
-   19    0.2058
-   20    0.3015
-   21    0.3522
-   22    0.3730
-   23    0.7429
-   24    0.8554
-   25    0.8634
-   26    0.9224
-   27    0.9572
-   28    0.9612
+    1 -104.0506
+    2  -25.7710
+    3  -11.3171
+    4  -10.4383
+    5   -7.9015
+    6   -7.9000
+    7   -7.9000
+    8   -1.2083
+    9   -1.0150
+   10   -0.9547
+   11   -0.6721
+   12   -0.5797
+   13   -0.4214
+   14   -0.4156
+   15   -0.4146
+   16   -0.3186
+   17   -0.3185
+   18   -0.3123
+   19    0.0373
+   20    0.2470
+   21    0.3008
+   22    0.3400
+   23    0.7147
+   24    0.7960
+   25    0.8148
+   26    0.8749
+   27    0.9388
+   28    1.0010
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.418017D+00
-              MO Center=  7.6D-02,  2.6D+00,  7.1D-01, r^2= 4.2D-01
+ Vector    8  Occ=2.000000D+00  E=-1.208289D+00
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 3.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.796631  2 F  s                 10     -0.249612  2 F  s          
-    11      0.237261  2 F  s          
+    15      0.840086  2 F  s                 10     -0.254256  2 F  s          
+    11      0.226353  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-9.631156D-01
-              MO Center=  1.7D-01, -6.2D-01,  1.3D-01, r^2= 2.5D+00
+ Vector    9  Occ=2.000000D+00  E=-1.015007D+00
+              MO Center=  3.1D-01, -9.1D-01,  4.5D-01, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.441607  6 Cl s                 34      0.433504  6 Cl s          
-    26     -0.367068  6 Cl s                  6      0.343981  1 C  s          
+    30      0.503242  6 Cl s                 34      0.457594  6 Cl s          
+    26     -0.406937  6 Cl s                  6      0.300143  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.204651D-01
-              MO Center=  6.7D-02,  9.5D-02,  1.1D-01, r^2= 2.9D+00
+ Vector   10  Occ=2.000000D+00  E=-9.547315D-01
+              MO Center= -1.3D-01,  1.7D-01, -2.7D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.486253  1 C  s                 34     -0.364276  6 Cl s          
-    30     -0.334730  6 Cl s                 26      0.285850  6 Cl s          
-     2      0.181355  1 C  s                  1     -0.167793  1 C  s          
-    15     -0.157747  2 F  s          
+     6      0.553495  1 C  s                 34     -0.291699  6 Cl s          
+    30     -0.278594  6 Cl s                 26      0.233408  6 Cl s          
+     2      0.204429  1 C  s                  1     -0.185928  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.406442D-01
-              MO Center= -5.8D-03,  1.3D+00,  2.5D-01, r^2= 1.5D+00
+ Vector   11  Occ=2.000000D+00  E=-6.720506D-01
+              MO Center= -3.2D-01,  4.9D-01, -7.4D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.315191  1 C  pz                 9      0.232673  1 C  pz         
-    19      0.222301  3 H  s                 17     -0.207523  2 F  py         
-    13     -0.184003  2 F  py                 3      0.182947  1 C  px         
+     3      0.344877  1 C  px                 7      0.283639  1 C  px         
+    21      0.238739  4 H  s                  5     -0.233227  1 C  pz         
+    23     -0.202729  5 H  s                  9     -0.189894  1 C  pz         
 
- Vector   12  Occ=2.000000D+00  E=-6.013995D-01
-              MO Center= -1.6D-01,  1.2D+00, -4.0D-02, r^2= 1.5D+00
+ Vector   12  Occ=2.000000D+00  E=-5.797021D-01
+              MO Center= -3.4D-01,  7.2D-01, -4.2D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.313455  1 C  px                 7      0.265078  1 C  px         
-    21      0.204819  4 H  s                 23     -0.203878  5 H  s          
-     5     -0.185483  1 C  pz                16      0.180140  2 F  px         
-    12      0.164674  2 F  px                 9     -0.157206  1 C  pz         
+     4      0.293486  1 C  py                19      0.250909  3 H  s          
+     8      0.247266  1 C  py                 5      0.237495  1 C  pz         
+    20      0.207577  3 H  s                  9      0.194415  1 C  pz         
+     3      0.165112  1 C  px         
 
- Vector   13  Occ=2.000000D+00  E=-5.073386D-01
-              MO Center=  6.3D-02,  2.4D+00,  6.3D-01, r^2= 1.2D+00
+ Vector   13  Occ=2.000000D+00  E=-4.213509D-01
+              MO Center=  3.9D-01, -1.1D+00,  5.8D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.487609  2 F  pz                14      0.415143  2 F  pz         
-    16      0.263781  2 F  px                12      0.224983  2 F  px         
-     8     -0.163475  1 C  py         
+    32      0.440983  6 Cl py                36      0.428322  6 Cl py         
+    33     -0.223230  6 Cl pz                37     -0.216818  6 Cl pz         
+    28     -0.209780  6 Cl py         
 
- Vector   14  Occ=2.000000D+00  E=-4.983335D-01
-              MO Center=  2.7D-02,  2.4D+00,  5.7D-01, r^2= 1.1D+00
+ Vector   14  Occ=2.000000D+00  E=-4.155661D-01
+              MO Center=  5.2D-01, -1.4D+00,  7.9D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.500069  2 F  px                12      0.425562  2 F  px         
-    18     -0.284281  2 F  pz                14     -0.241819  2 F  pz         
+    31      0.475158  6 Cl px                35      0.454093  6 Cl px         
+    33     -0.332642  6 Cl pz                37     -0.317604  6 Cl pz         
+    27     -0.222650  6 Cl px                29      0.155855  6 Cl pz         
 
- Vector   15  Occ=2.000000D+00  E=-4.742701D-01
-              MO Center=  9.2D-02,  1.9D+00,  5.6D-01, r^2= 2.2D+00
+ Vector   15  Occ=2.000000D+00  E=-4.146300D-01
+              MO Center=  5.1D-01, -1.4D+00,  7.8D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.477880  2 F  py                13      0.397311  2 F  py         
-     8     -0.171270  1 C  py                 5      0.153870  1 C  pz         
-     4     -0.151937  1 C  py                19      0.150874  3 H  s          
+    33      0.390948  6 Cl pz                37      0.373966  6 Cl pz         
+    32      0.304789  6 Cl py                31      0.298426  6 Cl px         
+    36      0.289602  6 Cl py                35      0.285495  6 Cl px         
+    29     -0.183401  6 Cl pz         
 
- Vector   16  Occ=2.000000D+00  E=-3.672634D-01
-              MO Center=  3.1D-01, -1.6D+00,  1.8D-01, r^2= 1.3D+00
+ Vector   16  Occ=2.000000D+00  E=-3.186068D-01
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 4.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.531109  6 Cl pz                33      0.505226  6 Cl pz         
-    29     -0.241571  6 Cl pz                35      0.228202  6 Cl px         
-    31      0.216963  6 Cl px         
+    16      0.618545  2 F  px                12      0.483250  2 F  px         
+    18     -0.150348  2 F  pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.668527D-01
-              MO Center=  3.1D-01, -1.6D+00,  1.7D-01, r^2= 1.3D+00
+ Vector   17  Occ=2.000000D+00  E=-3.185373D-01
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.533193  6 Cl px                31      0.507597  6 Cl px         
-    27     -0.242633  6 Cl px                37     -0.223907  6 Cl pz         
-    33     -0.213120  6 Cl pz         
+    17      0.461949  2 F  py                18     -0.455688  2 F  pz         
+    13      0.360938  2 F  py                14     -0.356008  2 F  pz         
 
- Vector   18  Occ=2.000000D+00  E=-3.559318D-01
-              MO Center=  3.0D-01, -1.2D+00,  2.3D-01, r^2= 2.6D+00
+ Vector   18  Occ=2.000000D+00  E=-3.122543D-01
+              MO Center=  5.6D-01,  3.2D+00,  1.7D+00, r^2= 6.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.563546  6 Cl py                32      0.529633  6 Cl py         
-    28     -0.253092  6 Cl py                17     -0.180522  2 F  py         
+    17      0.430900  2 F  py                18      0.430071  2 F  pz         
+    13      0.334656  2 F  py                14      0.333856  2 F  pz         
+    20     -0.231364  3 H  s                 16      0.193317  2 F  px         
+     6      0.169689  1 C  s                 12      0.150188  2 F  px         
 
- Vector   19  Occ=0.000000D+00  E= 2.058230D-01
-              MO Center= -7.3D-02,  1.3D+00,  1.4D-01, r^2= 1.8D+00
+ Vector   19  Occ=0.000000D+00  E= 3.725959D-02
+              MO Center= -1.2D-01,  1.1D-01, -2.9D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.726212  1 C  py                 4      0.413802  1 C  py         
-    17      0.362595  2 F  py                15     -0.317301  2 F  s          
-    20      0.272757  3 H  s                 13      0.227555  2 F  py         
-    18      0.204703  2 F  pz                 7     -0.155412  1 C  px         
-    36      0.155707  6 Cl py         
+     8      0.493012  1 C  py                 9     -0.416621  1 C  pz         
+     6     -0.328823  1 C  s                 36      0.301413  6 Cl py         
+     4      0.283790  1 C  py                 7     -0.269158  1 C  px         
+     5     -0.238335  1 C  pz                37     -0.211075  6 Cl pz         
+    32      0.209394  6 Cl py                 3     -0.153650  1 C  px         
 
- Vector   20  Occ=0.000000D+00  E= 3.015154D-01
-              MO Center= -2.3D-01,  8.3D-01, -2.5D-01, r^2= 3.1D+00
+ Vector   20  Occ=0.000000D+00  E= 2.469921D-01
+              MO Center= -5.9D-01,  4.5D-01, -8.2D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.168851  1 C  s                 22     -1.215441  4 H  s          
-    24     -1.220713  5 H  s                 20     -0.755274  3 H  s          
-     8     -0.329587  1 C  py                 9     -0.260137  1 C  pz         
-     1     -0.162393  1 C  s          
+     6      1.690057  1 C  s                 24     -1.225089  5 H  s          
+    22     -1.087430  4 H  s                  9     -0.383183  1 C  pz         
+     7     -0.299459  1 C  px                20     -0.158720  3 H  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.522021D-01
-              MO Center= -3.4D-01,  8.5D-01, -4.3D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.007601D-01
+              MO Center= -1.6D-01,  1.3D+00, -2.2D-02, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.474716  4 H  s                 24     -1.469663  5 H  s          
-     7     -1.176084  1 C  px                 9      0.697176  1 C  pz         
-     3     -0.269724  1 C  px                 5      0.160021  1 C  pz         
-     8     -0.158247  1 C  py         
+    20      1.717149  3 H  s                  6     -0.953902  1 C  s          
+     8     -0.851518  1 C  py                 9     -0.526913  1 C  pz         
+     7     -0.321845  1 C  px                 4     -0.239127  1 C  py         
+    24     -0.210509  5 H  s          
 
- Vector   22  Occ=0.000000D+00  E= 3.730327D-01
-              MO Center=  3.4D-01,  9.3D-01,  7.4D-01, r^2= 2.4D+00
+ Vector   22  Occ=0.000000D+00  E= 3.400418D-01
+              MO Center= -3.9D-01,  4.4D-01, -1.0D+00, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.106285  3 H  s                  9     -1.340623  1 C  pz         
-     7     -0.773741  1 C  px                24     -0.708444  5 H  s          
-    22     -0.699576  4 H  s                  6     -0.560113  1 C  s          
-     5     -0.236999  1 C  pz                 8     -0.157460  1 C  py         
+    22      1.737690  4 H  s                 24     -1.507692  5 H  s          
+     7     -1.316085  1 C  px                 9      0.871062  1 C  pz         
+     3     -0.276775  1 C  px                20     -0.223599  3 H  s          
+     5      0.179686  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.429223D-01
-              MO Center=  3.3D-01, -1.7D+00,  1.7D-01, r^2= 2.3D+00
+ Vector   23  Occ=0.000000D+00  E= 7.147035D-01
+              MO Center=  5.7D-01, -1.6D+00,  8.6D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.744465  6 Cl s                 34     -1.597397  6 Cl s          
-    26     -0.418544  6 Cl s                  6     -0.275453  1 C  s          
-    32     -0.273209  6 Cl py                36      0.262800  6 Cl py         
-     4     -0.206120  1 C  py         
+    30      1.756396  6 Cl s                 34     -1.642278  6 Cl s          
+    26     -0.412589  6 Cl s                 32     -0.246806  6 Cl py         
+    36      0.214268  6 Cl py                 4     -0.171744  1 C  py         
 
- Vector   24  Occ=0.000000D+00  E= 8.554111D-01
-              MO Center=  2.4D-01, -1.0D+00,  1.8D-01, r^2= 3.0D+00
+ Vector   24  Occ=0.000000D+00  E= 7.960467D-01
+              MO Center=  2.3D-01, -7.8D-01,  3.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.889439  6 Cl px                35     -0.806317  6 Cl px         
-    33     -0.648697  6 Cl pz                37      0.588448  6 Cl pz         
-     7     -0.500447  1 C  px                 9      0.381114  1 C  pz         
-    21      0.276887  4 H  s                 27     -0.259610  6 Cl px         
-    23     -0.241806  5 H  s                  3      0.224017  1 C  px         
+    33      0.778913  6 Cl pz                37     -0.706580  6 Cl pz         
+    32      0.521408  6 Cl py                36     -0.461345  6 Cl py         
+     9     -0.405705  1 C  pz                31      0.357004  6 Cl px         
+     5      0.341778  1 C  pz                35     -0.324636  6 Cl px         
+     8     -0.286532  1 C  py                19      0.260335  3 H  s          
 
- Vector   25  Occ=0.000000D+00  E= 8.634284D-01
-              MO Center=  2.2D-01, -1.1D+00,  8.7D-02, r^2= 2.9D+00
+ Vector   25  Occ=0.000000D+00  E= 8.147599D-01
+              MO Center=  4.5D-01, -1.2D+00,  6.4D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.916426  6 Cl pz                37     -0.839742  6 Cl pz         
-    31      0.652899  6 Cl px                 9     -0.633867  1 C  pz         
-    35     -0.598555  6 Cl px                 7     -0.437107  1 C  px         
-    20      0.315131  3 H  s                 29     -0.266817  6 Cl pz         
-    19      0.258567  3 H  s                  5      0.210262  1 C  pz         
+    31      1.016310  6 Cl px                35     -0.933929  6 Cl px         
+    33     -0.548500  6 Cl pz                37      0.510014  6 Cl pz         
+     7     -0.471961  1 C  px                27     -0.294765  6 Cl px         
+     9      0.282736  1 C  pz                21      0.203819  4 H  s          
+    24     -0.195888  5 H  s                  3      0.186026  1 C  px         
 
- Vector   26  Occ=0.000000D+00  E= 9.223584D-01
-              MO Center=  2.4D-01, -1.1D+00,  1.5D-01, r^2= 2.5D+00
+ Vector   26  Occ=0.000000D+00  E= 8.748666D-01
+              MO Center=  1.9D-01, -7.5D-01,  2.5D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.139084  6 Cl py                36     -1.066493  6 Cl py         
-    28     -0.328873  6 Cl py                 4     -0.276543  1 C  py         
-     6     -0.217119  1 C  s                 19      0.209006  3 H  s          
-    30      0.208249  6 Cl s                 21      0.191585  4 H  s          
-    23      0.189664  5 H  s                 34     -0.186604  6 Cl s          
+    36     -1.071558  6 Cl py                32      1.016677  6 Cl py         
+     9      0.480640  1 C  pz                34     -0.385924  6 Cl s          
+    21      0.381623  4 H  s                 23      0.351186  5 H  s          
+    30      0.326714  6 Cl s                 28     -0.288032  6 Cl py         
+    35      0.270948  6 Cl px                 5     -0.254044  1 C  pz         
 
- Vector   27  Occ=0.000000D+00  E= 9.571600D-01
-              MO Center= -6.2D-02,  6.3D-01, -1.3D-01, r^2= 3.0D+00
+ Vector   27  Occ=0.000000D+00  E= 9.388196D-01
+              MO Center=  1.7D-02, -4.0D-01, -9.1D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.100628  1 C  pz                 7      0.992723  1 C  px         
-     5     -0.534387  1 C  pz                 3     -0.526656  1 C  px         
-    19     -0.410196  3 H  s                 37     -0.386273  6 Cl pz         
-    23      0.370086  5 H  s                 33      0.369042  6 Cl pz         
-    35     -0.362997  6 Cl px                31      0.350609  6 Cl px         
+    37      0.739133  6 Cl pz                33     -0.694130  6 Cl pz         
+     8     -0.645419  1 C  py                 9     -0.549197  1 C  pz         
+     5      0.512522  1 C  pz                35      0.483494  6 Cl px         
+    31     -0.451000  6 Cl px                 7     -0.427434  1 C  px         
+    19      0.381397  3 H  s                  3      0.371288  1 C  px         
 
- Vector   28  Occ=0.000000D+00  E= 9.611593D-01
-              MO Center= -2.1D-02,  5.6D-01,  1.9D-01, r^2= 3.3D+00
+ Vector   28  Occ=0.000000D+00  E= 1.000996D+00
+              MO Center= -2.5D-01,  5.3D-01, -5.7D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9     -0.923813  1 C  pz                 7      0.887193  1 C  px         
-     3     -0.500674  1 C  px                 5      0.495586  1 C  pz         
-    21     -0.486625  4 H  s                 35     -0.445653  6 Cl px         
-    31      0.422573  6 Cl px                37      0.406876  6 Cl pz         
-    33     -0.387832  6 Cl pz                23      0.356667  5 H  s          
+     8      1.007152  1 C  py                 4     -0.826261  1 C  py         
+     9     -0.592558  1 C  pz                 5      0.504711  1 C  pz         
+     7      0.421321  1 C  px                19     -0.326514  3 H  s          
+     6      0.319065  1 C  s                 21     -0.319789  4 H  s          
+    32      0.315906  6 Cl py                34      0.283991  6 Cl s          
 
 
  center of mass
  --------------
- x =   0.30569984 y =   0.28210983 z =   0.56010923
+ x =   0.66750410 y =   0.56565619 z =   1.43803029
 
  moments of inertia (a.u.)
  ------------------
-         870.581047942994          58.243408699731           0.923866505272
-          58.243408699731          37.196224414269         -87.823962118954
-           0.923866505272         -87.823962118954         858.660515319683
+        1117.087305101023           0.986658428568         -62.532874863209
+           0.986658428568         209.508754525614        -175.620247954213
+         -62.532874863209        -175.620247954213         983.196757003310
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.31   1.99  0.41  1.45  1.09  1.38
-    2 F    9     9.52   1.98  0.44  2.43  1.56  3.10
-    3 H    1     0.71   0.50  0.22
-    4 H    1     0.75   0.47  0.28
-    5 H    1     0.75   0.48  0.28
-    6 Cl  17    17.95   2.00  1.96  5.91  1.05  2.94  0.99  3.11
+    1 C    6     6.41   1.99  0.41  1.38  1.16  1.47
+    2 F    9     9.95   1.98  0.41  2.48  1.60  3.47
+    3 H    1     0.71   0.43  0.28
+    4 H    1     0.64   0.45  0.20
+    5 H    1     0.64   0.43  0.21
+    6 Cl  17    17.65   2.00  1.96  5.91  1.08  2.92  0.95  2.83
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -166329,19 +110149,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.738092      0.000000      9.922867
-     1   0 1 0      1.218136      0.000000     11.154506
-     1   0 0 1     -1.016578      0.000000     18.458011
+     1   1 0 0     -2.136826      0.000000     20.940182
+     1   0 1 0     -3.259074      0.000000     19.955949
+     1   0 0 1     -4.910963      0.000000     45.554901
 
-     2   2 0 0    -20.163082      0.000000     12.251444
-     2   1 1 0      1.442776      0.000000    -25.683636
-     2   1 0 1     -0.208831      0.000000      5.317364
-     2   0 2 0    -41.122522      0.000000    412.965128
-     2   0 1 1     -2.415260      0.000000     46.389829
-     2   0 0 2    -20.735483      0.000000     25.081838
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -20.155009      0.000000     37.026817
+     2   1 1 0     -5.283289      0.000000      9.603826
+     2   1 0 1     -4.599304      0.000000     61.795086
+     2   0 2 0    -58.347409      0.000000    466.388009
+     2   0 1 1    -18.012100      0.000000    106.216505
+     2   0 0 2    -30.663866      0.000000    154.322965
 
                               NWChem Gradients Module
                               -----------------------
@@ -166358,42 +110175,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.174953   2.001956   0.070424   -0.002257  -0.055977  -0.017290
-   2 F       0.152003   5.023649   1.381098    0.023746   0.027741   0.047943
-   3 H       0.833331   1.819227   1.733228   -0.012027   0.043932  -0.010198
-   4 H       0.775878   1.787207  -1.736247   -0.000541  -0.016074  -0.013212
-   5 H      -2.129226   1.384267  -0.023633   -0.007874  -0.016547  -0.009313
-   6 Cl      0.595563  -3.003575   0.331308   -0.001048   0.016926   0.002071
+   1 C      -0.586178   0.978713  -1.120474    0.006336  -0.058675  -0.062640
+   2 F       1.086532   6.076613   3.348488    0.004833   0.010211   0.011130
+   3 H      -0.271041   2.762144   0.092560   -0.016784   0.036435   0.003924
+   4 H       0.775634   0.972134  -2.670344    0.022060   0.023798  -0.003995
+   5 H      -2.649049   0.687885  -0.754347   -0.029443   0.023706   0.028316
+   6 Cl      0.989584  -2.648707   1.498440    0.012998  -0.035476   0.023266
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     4
- neb: final energy  -595.68912321693767     
+ neb: final energy  -595.57509774961261     
  neb: running bead                     5
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.54175013    0.93083435   -1.04581674     2.000
+     2    1.03661532    7.48852217    3.49853438     1.720
+     3   -0.03206821    2.96513363    0.40186495     1.300
+     4    0.75069573    0.98292687   -2.69047740     1.300
+     5   -2.69125660    0.38235405   -1.91761530     1.300
+     6    1.00286731   -3.07530083    1.48724000     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     20,     0 )       0
+    2 (     32,     0 )       0
+    3 (     17,     0 )       0
+    4 (     15,     0 )       0
+    5 (     17,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      129
+ molecular surface =    128.076 angstrom**2
+ molecular volume  =     77.229 angstrom**3
+ G(cav/disp)       =      1.500 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -166402,31 +110245,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.15320700    1.63800922    0.02057665     2.000
-     2    0.37544199    5.14812693    1.79376868     1.720
-     3    0.78996164    2.03970984    1.71071618     1.300
-     4    0.78215147    1.74268098   -1.77466314     1.300
-     5   -2.15697548    1.34143665   -0.04357042     1.300
-     6    0.57378381   -2.84862940    0.31855119     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   154 )     154
-    2 (     25,   419 )     419
-    3 (      8,    88 )      88
-    4 (     12,   161 )     161
-    5 (     16,   147 )     147
-    6 (     28,   482 )     482
- number of -cosmo- surface points =      108
- molecular surface =     89.347 angstrom**2
- molecular volume  =     54.890 angstrom**3
- G(cav/disp)       =      1.307 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -166462,7 +110280,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at     364.5s
+ Forming initial guess at     368.4s
 
 
  Loading old vectors from job with title :
@@ -166470,7 +110288,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     364.5s
+ Starting SCF solution at     368.4s
 
 
 
@@ -166484,1627 +110302,275 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42386
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.912D+04 #integrals = 1.774D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6437289867  1.70D-02  5.97D-03    357.7
-                 2     -595.6437713865  1.22D-03  9.53D-04    357.7
-                 3     -595.6437718724  2.11D-04  1.67D-04    357.8
-                 4     -595.6437726078  3.69D-05  2.74D-05    357.9
-                 5     -595.6437723342  5.84D-06  4.19D-06    358.0
-                 6     -595.6437721651  2.08D-06  6.68D-07    358.1
-                 7     -595.6437722070  2.63D-07  1.71D-07    358.1
+                 1     -595.5118626151  6.55D-02  2.09D-02    368.5
+                 2     -595.5122728942  4.37D-03  3.36D-03    368.6
+                 3     -595.5122818727  1.19D-03  9.52D-04    368.8
+                 4     -595.5122825663  3.48D-04  2.80D-04    369.0
+                 5     -595.5122826263  1.02D-04  8.23D-05    369.3
+                 6     -595.5122826325  2.97D-05  2.41D-05    369.5
+                 7     -595.5122826331  8.70D-06  7.06D-06    369.7
+                 8     -595.5122826370  2.54D-06  2.07D-06    369.8
+                 9     -595.5122826338  7.59D-07  6.21D-07    369.9
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6437722070
- (electrostatic) solvation energy =       595.6437722070 (******** kcal/mol)
+                 sol phase energy =      -595.5122826338
+ (electrostatic) solvation energy =       595.5122826338 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.643772206976
-      One-electron energy =  -1002.774740031743
-      Two-electron energy =    319.384392344848
- Nuclear repulsion energy =     81.242710388829
-             COSMO energy =      6.503865091090
+         Total SCF energy =   -595.512282633820
+      One-electron energy =   -963.076951796178
+      Two-electron energy =    299.789836587134
+ Nuclear repulsion energy =     61.819839798634
+             COSMO energy =      5.954992776590
 
-        Time for solution =      0.6s
+        Time for solution =      1.5s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0069
-    2  -25.9031
-    3  -11.2510
-    4  -10.3963
-    5   -7.8594
-    6   -7.8583
-    7   -7.8583
-    8   -1.3156
-    9   -0.9956
-   10   -0.9241
-   11   -0.6344
-   12   -0.6136
-   13   -0.4321
-   14   -0.4181
-   15   -0.4120
-   16   -0.3878
-   17   -0.3876
-   18   -0.3487
-   19    0.1404
-   20    0.2968
-   21    0.3473
-   22    0.3915
-   23    0.7403
-   24    0.8326
-   25    0.8339
-   26    0.9236
-   27    0.9538
-   28    0.9628
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.315583D+00
-              MO Center=  2.0D-01,  2.7D+00,  9.4D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.813742  2 F  s                 10     -0.251354  2 F  s          
-    11      0.232885  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.955866D-01
-              MO Center=  1.7D-01, -7.4D-01,  1.1D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.466092  6 Cl s                 34      0.433772  6 Cl s          
-    26     -0.381820  6 Cl s                  6      0.329377  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.241484D-01
-              MO Center=  3.0D-02,  1.5D-01,  4.9D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.514781  1 C  s                 34     -0.352046  6 Cl s          
-    30     -0.313129  6 Cl s                 26      0.268149  6 Cl s          
-     2      0.197216  1 C  s                  1     -0.177874  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.344163D-01
-              MO Center=  2.7D-02,  1.0D+00,  2.4D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.345584  1 C  pz                 9      0.262662  1 C  pz         
-    19      0.247639  3 H  s                  3      0.198527  1 C  px         
-     7      0.152051  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.135709D-01
-              MO Center= -2.0D-01,  8.4D-01, -1.9D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.346702  1 C  px                 7      0.257687  1 C  px         
-    21      0.230435  4 H  s                 23     -0.229306  5 H  s          
-     5     -0.205714  1 C  pz                22      0.166423  4 H  s          
-    24     -0.166020  5 H  s                  9     -0.153269  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.321457D-01
-              MO Center=  2.0D-01,  4.6D-01,  4.3D-01, r^2= 4.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.371757  6 Cl py                36      0.338957  6 Cl py         
-    17      0.250649  2 F  py                18      0.243407  2 F  pz         
-     8     -0.226175  1 C  py                13      0.207801  2 F  py         
-    14      0.201648  2 F  pz                28     -0.176762  6 Cl py         
-
- Vector   14  Occ=2.000000D+00  E=-4.181062D-01
-              MO Center=  1.9D-01,  2.7D+00,  9.3D-01, r^2= 6.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.536335  2 F  px                12      0.438976  2 F  px         
-    18     -0.320651  2 F  pz                14     -0.262403  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.119602D-01
-              MO Center=  2.0D-01,  2.4D+00,  8.7D-01, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.410912  2 F  pz                14      0.337449  2 F  pz         
-    17     -0.314907  2 F  py                16      0.293664  2 F  px         
-    13     -0.260314  2 F  py                12      0.241459  2 F  px         
-    20      0.190819  3 H  s                  6     -0.181455  1 C  s          
-
- Vector   16  Occ=2.000000D+00  E=-3.877667D-01
-              MO Center=  3.0D-01, -1.4D+00,  1.9D-01, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.548377  6 Cl pz                33      0.542135  6 Cl pz         
-    29     -0.256992  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.876034D-01
-              MO Center=  3.0D-01, -1.5D+00,  1.7D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.552873  6 Cl px                31      0.547234  6 Cl px         
-    27     -0.259338  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.487414D-01
-              MO Center=  2.5D-01,  7.7D-01,  5.8D-01, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.424712  2 F  py                36     -0.419036  6 Cl py         
-    32     -0.371579  6 Cl py                13      0.338773  2 F  py         
-    18      0.187486  2 F  pz                28      0.177938  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 1.403743D-01
-              MO Center= -2.9D-02,  8.0D-01,  9.0D-02, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.732837  1 C  py                 4      0.441750  1 C  py         
-    36      0.327716  6 Cl py                17      0.215358  2 F  py         
-    32      0.201119  6 Cl py                18      0.158622  2 F  pz         
-
- Vector   20  Occ=0.000000D+00  E= 2.968379D-01
-              MO Center= -3.0D-01,  8.2D-01, -3.6D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.133746  1 C  s                 24     -1.281867  5 H  s          
-    22     -1.273237  4 H  s                 20     -0.540871  3 H  s          
-     9     -0.381819  1 C  pz                 7     -0.225687  1 C  px         
-     1     -0.158881  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.473289D-01
-              MO Center= -3.5D-01,  8.1D-01, -4.8D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.533612  4 H  s                 24     -1.517961  5 H  s          
-     7     -1.220914  1 C  px                 9      0.733067  1 C  pz         
-     3     -0.260599  1 C  px                 8     -0.165230  1 C  py         
-     5      0.156247  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.914627D-01
-              MO Center=  3.9D-01,  1.0D+00,  8.5D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.211844  3 H  s                  9     -1.306850  1 C  pz         
-     7     -0.749401  1 C  px                 6     -0.698887  1 C  s          
-    24     -0.622819  5 H  s                 22     -0.598530  4 H  s          
-     8     -0.247032  1 C  py                 5     -0.215030  1 C  pz         
-    15     -0.173058  2 F  s          
-
- Vector   23  Occ=0.000000D+00  E= 7.403082D-01
-              MO Center=  3.5D-01, -1.8D+00,  1.9D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.734851  6 Cl s                 34     -1.613223  6 Cl s          
-    26     -0.410112  6 Cl s                 32     -0.371555  6 Cl py         
-    36      0.323943  6 Cl py                 6     -0.200059  1 C  s          
-     4     -0.151155  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.326021D-01
-              MO Center=  1.6D-01, -9.7D-01,  1.4D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.082315  6 Cl pz                37     -0.964201  6 Cl pz         
-     9     -0.698800  1 C  pz                29     -0.316419  6 Cl pz         
-     5      0.313132  1 C  pz                21     -0.270488  4 H  s          
-    19      0.244689  3 H  s                 22     -0.165064  4 H  s          
-    20      0.160541  3 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.338579D-01
-              MO Center=  2.7D-01, -9.4D-01,  1.2D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.067142  6 Cl px                35     -0.952077  6 Cl px         
-     7     -0.657716  1 C  px                27     -0.311870  6 Cl px         
-     3      0.308048  1 C  px                23     -0.300001  5 H  s          
-    32      0.188777  6 Cl py                24     -0.172144  5 H  s          
-    36     -0.171117  6 Cl py                19      0.161009  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 9.235900D-01
-              MO Center=  1.6D-01, -8.4D-01,  6.5D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.221970  6 Cl py                32     -1.107394  6 Cl py         
-    34      0.611812  6 Cl s                 30     -0.531756  6 Cl s          
-     8      0.449674  1 C  py                21     -0.315293  4 H  s          
-    28      0.311329  6 Cl py                23     -0.304652  5 H  s          
-     9     -0.292776  1 C  pz                 7     -0.208544  1 C  px         
-
- Vector   27  Occ=0.000000D+00  E= 9.537999D-01
-              MO Center=  1.1D-01,  3.3D-01,  1.6D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.235490  1 C  px                 3     -0.640507  1 C  px         
-    35     -0.629366  6 Cl px                31      0.557542  6 Cl px         
-     9     -0.543157  1 C  pz                23      0.443161  5 H  s          
-    21     -0.390204  4 H  s                 37      0.288011  6 Cl pz         
-     5      0.284171  1 C  pz                33     -0.255811  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.627802D-01
-              MO Center= -7.9D-02,  1.9D-01, -5.2D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.316103  1 C  pz                 5     -0.661055  1 C  pz         
-    37     -0.621978  6 Cl pz                 7      0.594911  1 C  px         
-    33      0.548592  6 Cl pz                19     -0.438763  3 H  s          
-     3     -0.322529  1 C  px                35     -0.299320  6 Cl px         
-    31      0.270008  6 Cl px                20     -0.255107  3 H  s          
-
-
- center of mass
- --------------
- x =   0.35902557 y =   0.33356531 z =   0.65743134
-
- moments of inertia (a.u.)
- ------------------
-         861.857199490786          31.628107809347          -2.921919102623
-          31.628107809347          52.503350667469        -129.325658926111
-          -2.921919102623        -129.325658926111         832.381647703699
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.38   1.99  0.43  1.41  1.14  1.41
-    2 F    9     9.70   1.98  0.43  2.46  1.57  3.27
-    3 H    1     0.66   0.46  0.20
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.72   0.48  0.24
-    6 Cl  17    17.81   2.00  1.96  5.91  1.06  2.94  0.97  2.98
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.857840      0.000000     11.629198
-     1   0 1 0     -0.348608      0.000000     12.858325
-     1   0 0 1     -1.572595      0.000000     21.575231
-
-     2   2 0 0    -19.815568      0.000000     12.894662
-     2   1 1 0      0.050932      0.000000    -11.815889
-     2   1 0 1     -0.611261      0.000000      9.206767
-     2   0 2 0    -44.878923      0.000000    401.573870
-     2   0 1 1     -5.764967      0.000000     68.225031
-     2   0 0 2    -21.770378      0.000000     36.763945
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.153207   1.638009   0.020577   -0.002109  -0.008015  -0.005874
-   2 F       0.375442   5.148127   1.793769    0.010036   0.005265   0.018755
-   3 H       0.789962   2.039710   1.710716   -0.005885   0.013978  -0.007002
-   4 H       0.782151   1.742681  -1.774663   -0.000982  -0.007092  -0.005124
-   5 H      -2.156975   1.341437  -0.043570   -0.002178  -0.007705  -0.004112
-   6 Cl      0.573784  -2.848629   0.318551    0.001117   0.003569   0.003357
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.39   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     5
- neb: final energy  -595.64377220697634     
- neb: running bead                     6
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.12255791    1.33579165    0.00194908     2.000
-     2    0.64958818    5.17113959    2.26483366     1.720
-     3    0.72417833    2.24281517    1.64751091     1.300
-     4    0.77195171    1.70192286   -1.78813493     1.300
-     5   -2.15527707    1.30843696   -0.06132219     1.300
-     6    0.55162815   -2.64223711    0.31050471     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   157 )     157
-    2 (     26,   442 )     442
-    3 (      5,    53 )      53
-    4 (     11,   168 )     168
-    5 (     16,   162 )     162
-    6 (     28,   468 )     468
- number of -cosmo- surface points =      105
- molecular surface =     89.332 angstrom**2
- molecular volume  =     54.837 angstrom**3
- G(cav/disp)       =      1.307 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     365.6s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     365.6s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 105
-rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 105
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42386
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.915D+04 #integrals = 1.789D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6429550077  3.12D-02  9.03D-03    358.7
-                 2     -595.6430805373  2.63D-03  1.79D-03    358.8
-                 3     -595.6430844066  5.52D-04  4.16D-04    358.9
-                 4     -595.6430844421  1.17D-04  8.95D-05    359.0
-                 5     -595.6430846129  2.14D-05  1.48D-05    359.1
-                 6     -595.6430846119  1.53D-06  1.16D-06    359.1
-                 7     -595.6430847261  1.02D-06  4.74D-07    359.2
-                 8     -595.6430847394  1.18D-06  6.25D-07    359.3
-                 9     -595.6430847353  5.26D-07  2.34D-07    359.4
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6430847353
- (electrostatic) solvation energy =       595.6430847353 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.643084735315
-      One-electron energy =  -1005.370200812069
-      Two-electron energy =    320.641760049647
- Nuclear repulsion energy =     82.629443872745
-             COSMO energy =      6.455912154361
-
-        Time for solution =      0.8s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0497
-    2  -25.8414
-    3  -11.2246
-    4  -10.4403
-    5   -7.9038
-    6   -7.9015
-    7   -7.9015
-    8   -1.2680
-    9   -1.0402
-   10   -0.9098
-   11   -0.5993
-   12   -0.5988
-   13   -0.4545
-   14   -0.4186
-   15   -0.4164
-   16   -0.3724
-   17   -0.3681
-   18   -0.3346
-   19    0.1488
-   20    0.3052
-   21    0.3484
-   22    0.4432
-   23    0.7349
-   24    0.8139
-   25    0.8178
-   26    0.8928
-   27    0.9618
-   28    0.9786
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.267993D+00
-              MO Center=  3.4D-01,  2.7D+00,  1.2D+00, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.819207  2 F  s                 10     -0.251812  2 F  s          
-    11      0.230029  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.040168D+00
-              MO Center=  2.0D-01, -9.0D-01,  1.2D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.508877  6 Cl s                 34      0.443593  6 Cl s          
-    26     -0.410353  6 Cl s                  6      0.286278  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.098480D-01
-              MO Center= -2.0D-02,  3.2D-01, -3.0D-03, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.574797  1 C  s                 34     -0.312795  6 Cl s          
-    30     -0.265673  6 Cl s                 26      0.225555  6 Cl s          
-     2      0.196104  1 C  s                  1     -0.188473  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-5.992812D-01
-              MO Center=  1.1D-01,  9.4D-01,  2.3D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.357945  1 C  pz                 9      0.300233  1 C  pz         
-    19      0.232359  3 H  s                 21     -0.154555  4 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-5.987871D-01
-              MO Center= -2.3D-01,  6.8D-01, -1.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.361205  1 C  px                 7      0.280785  1 C  px         
-    23     -0.240844  5 H  s                 21      0.202153  4 H  s          
-    24     -0.183555  5 H  s                 22      0.155806  4 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.544632D-01
-              MO Center=  2.2D-01, -6.4D-01,  2.0D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.473385  6 Cl py                36      0.412464  6 Cl py         
-    28     -0.224702  6 Cl py                 8     -0.206577  1 C  py         
-     4     -0.170341  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.186253D-01
-              MO Center=  2.9D-01, -1.2D+00,  2.0D-01, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.502703  6 Cl pz                37      0.477899  6 Cl pz         
-    31      0.271931  6 Cl px                35      0.258390  6 Cl px         
-    29     -0.235218  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.163642D-01
-              MO Center=  2.8D-01, -1.3D+00,  1.5D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.505602  6 Cl px                35      0.481621  6 Cl px         
-    33     -0.274402  6 Cl pz                37     -0.261446  6 Cl pz         
-    27     -0.236432  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.724295D-01
-              MO Center=  3.4D-01,  2.7D+00,  1.2D+00, r^2= 4.8D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.552129  2 F  px                12      0.441813  2 F  px         
-    18     -0.314853  2 F  pz                14     -0.252064  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.681383D-01
-              MO Center=  3.4D-01,  2.6D+00,  1.2D+00, r^2= 8.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.504529  2 F  pz                14      0.401513  2 F  pz         
-    16      0.314857  2 F  px                12      0.251944  2 F  px         
-    20      0.197714  3 H  s                 17     -0.193023  2 F  py         
-    13     -0.163570  2 F  py         
-
- Vector   18  Occ=2.000000D+00  E=-3.345646D-01
-              MO Center=  3.1D-01,  2.1D+00,  9.8D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.530644  2 F  py                13      0.426338  2 F  py         
-     6      0.265343  1 C  s                 36     -0.215696  6 Cl py         
-     9      0.206052  1 C  pz                18      0.201296  2 F  pz         
-    32     -0.180292  6 Cl py                14      0.159921  2 F  pz         
-    20     -0.156129  3 H  s          
-
- Vector   19  Occ=0.000000D+00  E= 1.487524D-01
-              MO Center=  2.8D-02,  1.9D-01,  5.1D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.810623  1 C  py                36      0.567753  6 Cl py         
-     6     -0.482005  1 C  s                  4      0.400329  1 C  py         
-    32      0.276927  6 Cl py                34      0.270639  6 Cl s          
-    30      0.156897  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.051621D-01
-              MO Center= -3.5D-01,  8.0D-01, -4.4D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.041766  1 C  s                 24     -1.345127  5 H  s          
-    22     -1.329647  4 H  s                  9     -0.539737  1 C  pz         
-     7     -0.356839  1 C  px                20     -0.335255  3 H  s          
-     8      0.217851  1 C  py         
-
- Vector   21  Occ=0.000000D+00  E= 3.484491D-01
-              MO Center= -3.4D-01,  7.9D-01, -4.7D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.523374  4 H  s                 24     -1.508142  5 H  s          
-     7     -1.233590  1 C  px                 9      0.735171  1 C  pz         
-     3     -0.251468  1 C  px                 8     -0.168149  1 C  py         
-     5      0.150096  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 4.432450D-01
-              MO Center=  3.9D-01,  1.1D+00,  8.7D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.223440  3 H  s                  9     -1.173613  1 C  pz         
-     6     -0.921316  1 C  s                  7     -0.627005  1 C  px         
-     8     -0.493237  1 C  py                24     -0.403914  5 H  s          
-    22     -0.397998  4 H  s                 15     -0.343473  2 F  s          
-    17      0.309571  2 F  py                 5     -0.201756  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.348878D-01
-              MO Center=  3.5D-01, -1.7D+00,  1.9D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.705085  6 Cl s                 34     -1.648837  6 Cl s          
-    32     -0.477059  6 Cl py                26     -0.391291  6 Cl s          
-    36      0.351939  6 Cl py                 8     -0.153480  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.139316D-01
-              MO Center=  2.5D-01, -1.1D+00,  1.7D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.011193  6 Cl pz                37     -0.910388  6 Cl pz         
-    31      0.471881  6 Cl px                35     -0.421082  6 Cl px         
-     9     -0.358186  1 C  pz                29     -0.293845  6 Cl pz         
-    19      0.260560  3 H  s                  5      0.231764  1 C  pz         
-    36     -0.203225  6 Cl py                32      0.191844  6 Cl py         
-
- Vector   25  Occ=0.000000D+00  E= 8.177587D-01
-              MO Center=  2.5D-01, -1.1D+00,  1.5D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.009407  6 Cl px                35     -0.912186  6 Cl px         
-    33     -0.497822  6 Cl pz                37      0.450763  6 Cl pz         
-     7     -0.374561  1 C  px                27     -0.293044  6 Cl px         
-    23     -0.229505  5 H  s                  3      0.216757  1 C  px         
-    21      0.217624  4 H  s                  9      0.188582  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.928451D-01
-              MO Center=  1.5D-01, -7.4D-01,  7.0D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.420551  6 Cl py                34      1.096848  6 Cl s          
-    32     -1.038195  6 Cl py                 8      0.852144  1 C  py         
-    30     -0.803853  6 Cl s                 28      0.286267  6 Cl py         
-     4     -0.266211  1 C  py                35     -0.256110  6 Cl px         
-    21     -0.244485  4 H  s                 23     -0.237347  5 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.618111D-01
-              MO Center=  9.2D-02,  3.5D-01,  1.6D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.271594  1 C  px                 3     -0.655479  1 C  px         
-     9     -0.653094  1 C  pz                35     -0.590383  6 Cl px         
-    23      0.469588  5 H  s                 31      0.439382  6 Cl px         
-    21     -0.433092  4 H  s                  5      0.334949  1 C  pz         
-    37      0.306718  6 Cl pz                33     -0.229081  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.786169D-01
-              MO Center= -9.0D-02,  2.2D-01, -1.1D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.304980  1 C  pz                 5     -0.699986  1 C  pz         
-     7      0.648980  1 C  px                37     -0.610963  6 Cl pz         
-    33      0.451949  6 Cl pz                19     -0.426375  3 H  s          
-     3     -0.372052  1 C  px                35     -0.323674  6 Cl px         
-    21      0.302292  4 H  s                 23      0.251359  5 H  s          
-
-
- center of mass
- --------------
- x =   0.42753484 y =   0.39383795 z =   0.77845349
-
- moments of inertia (a.u.)
- ------------------
-         837.564917202372           0.612775886254         -10.920585223650
-           0.612775886254          77.015180786470        -173.271304066572
-         -10.920585223650        -173.271304066572         784.625409673004
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.55   1.99  0.40  1.45  1.20  1.51
-    2 F    9     9.80   1.98  0.42  2.47  1.58  3.35
-    3 H    1     0.63   0.42  0.22
-    4 H    1     0.74   0.48  0.26
-    5 H    1     0.74   0.48  0.26
-    6 Cl  17    17.54   2.00  1.96  5.91  1.09  2.95  0.93  2.71
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.950019      0.000000     13.829478
-     1   0 1 0     -1.902444      0.000000     14.890150
-     1   0 0 1     -2.058821      0.000000     25.471831
-
-     2   2 0 0    -19.936893      0.000000     14.826360
-     2   1 1 0     -1.854152      0.000000      4.589635
-     2   1 0 1     -1.372047      0.000000     16.096167
-     2   0 2 0    -45.055264      0.000000    379.695055
-     2   0 1 1     -9.055630      0.000000     92.045859
-     2   0 0 2    -23.717729      0.000000     53.719770
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.122558   1.335792   0.001949   -0.003034   0.013842  -0.002569
-   2 F       0.649588   5.171140   2.264834   -0.000884   0.000155  -0.001179
-   3 H       0.724178   2.242815   1.647511    0.003535  -0.003663   0.004355
-   4 H       0.771952   1.701923  -1.788135    0.001400   0.001585  -0.002809
-   5 H      -2.155277   1.308437  -0.061322   -0.003270  -0.000038  -0.000144
-   6 Cl      0.551628  -2.642237   0.310505    0.002252  -0.011880   0.002346
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.39   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     6
- neb: final energy  -595.64308473531537     
- neb: running bead                     7
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.12041995    1.26239818    0.00061384     2.000
-     2    1.02252851    5.01659908    2.83324776     1.720
-     3    0.69958928    2.32130151    1.61875216     1.300
-     4    0.74973366    1.67684321   -1.79272912     1.300
-     5   -2.15508555    1.29793505   -0.07023111     1.300
-     6    0.54211098   -2.50092361    0.33976789     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   167 )     167
-    2 (     28,   458 )     458
-    3 (      4,    17 )      17
-    4 (     11,   169 )     169
-    5 (     16,   162 )     162
-    6 (     28,   463 )     463
- number of -cosmo- surface points =      108
- molecular surface =     89.473 angstrom**2
- molecular volume  =     55.108 angstrom**3
- G(cav/disp)       =      1.307 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     366.9s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     366.9s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42386
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.919D+04 #integrals = 1.803D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6489089323  1.83D-02  5.58D-03    360.0
-                 2     -595.6489477708  1.28D-03  1.03D-03    360.1
-                 3     -595.6489491861  2.67D-04  2.19D-04    360.2
-                 4     -595.6489493178  5.61D-05  4.59D-05    360.3
-                 5     -595.6489496606  8.58D-06  6.29D-06    360.4
-                 6     -595.6489495545  1.44D-06  7.37D-07    360.4
-                 7     -595.6489495854  1.59D-07  7.83D-08    360.5
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6489495854
- (electrostatic) solvation energy =       595.6489495854 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.648949585362
-      One-electron energy =  -1007.020110270417
-      Two-electron energy =    321.395035021202
- Nuclear repulsion energy =     83.494272857973
-             COSMO energy =      6.481852805879
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0646
-    2  -25.8333
-    3  -11.2102
-    4  -10.4564
-    5   -7.9201
-    6   -7.9172
-    7   -7.9172
-    8   -1.2608
-    9   -1.0628
-   10   -0.9021
-   11   -0.5927
-   12   -0.5879
-   13   -0.4719
-   14   -0.4285
-   15   -0.4252
-   16   -0.3663
-   17   -0.3648
-   18   -0.3330
-   19    0.1636
-   20    0.3097
-   21    0.3490
-   22    0.4811
-   23    0.7335
-   24    0.8110
-   25    0.8145
-   26    0.8753
-   27    0.9625
-   28    0.9863
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.260790D+00
-              MO Center=  5.4D-01,  2.6D+00,  1.5D+00, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.818918  2 F  s                 10     -0.251970  2 F  s          
-    11      0.230098  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.062827D+00
-              MO Center=  2.0D-01, -8.5D-01,  1.3D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.513720  6 Cl s                 34      0.431067  6 Cl s          
-    26     -0.411432  6 Cl s                  6      0.291071  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.021445D-01
-              MO Center= -2.7D-02,  3.1D-01, -9.7D-03, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.591638  1 C  s                 34     -0.316977  6 Cl s          
-    30     -0.267276  6 Cl s                 26      0.224312  6 Cl s          
-     1     -0.187983  1 C  s                  2      0.187418  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-5.927055D-01
-              MO Center= -1.6D-01,  6.1D-01, -2.0D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.322866  1 C  px                 7      0.256457  1 C  px         
-    21      0.221003  4 H  s                 23     -0.216275  5 H  s          
-     5     -0.199483  1 C  pz                22      0.172425  4 H  s          
-    24     -0.169448  5 H  s                  9     -0.159494  1 C  pz         
-
- Vector   12  Occ=2.000000D+00  E=-5.878759D-01
-              MO Center=  7.8D-02,  8.7D-01,  3.0D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.312477  1 C  pz                 9      0.278983  1 C  pz         
-    19      0.227206  3 H  s                  3      0.181080  1 C  px         
-     7      0.160471  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.719203D-01
-              MO Center=  2.0D-01, -6.9D-01,  1.7D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.483023  6 Cl py                36      0.394848  6 Cl py         
-    28     -0.228374  6 Cl py                 8     -0.216225  1 C  py         
-     4     -0.196511  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.284505D-01
-              MO Center=  2.9D-01, -1.1D+00,  2.4D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.497895  6 Cl pz                37      0.462803  6 Cl pz         
-    31      0.278538  6 Cl px                35      0.258653  6 Cl px         
-    29     -0.231725  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.252200D-01
-              MO Center=  2.6D-01, -1.2D+00,  1.5D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.502539  6 Cl px                35      0.468953  6 Cl px         
-    33     -0.283465  6 Cl pz                37     -0.264517  6 Cl pz         
-    27     -0.233727  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.662944D-01
-              MO Center=  5.4D-01,  2.6D+00,  1.5D+00, r^2= 4.5D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.580103  2 F  px                12      0.462667  2 F  px         
-    18     -0.270674  2 F  pz                14     -0.216556  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.647955D-01
-              MO Center=  5.4D-01,  2.6D+00,  1.5D+00, r^2= 5.6D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.508569  2 F  pz                14      0.402120  2 F  pz         
-    17     -0.282319  2 F  py                16      0.261670  2 F  px         
-    13     -0.232327  2 F  py                12      0.207491  2 F  px         
-
- Vector   18  Occ=2.000000D+00  E=-3.330085D-01
-              MO Center=  4.5D-01,  2.1D+00,  1.2D+00, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.495920  2 F  py                13      0.403253  2 F  py         
-     6      0.316035  1 C  s                 18      0.256448  2 F  pz         
-     9      0.241820  1 C  pz                20     -0.235467  3 H  s          
-    14      0.207957  2 F  pz                 5      0.155849  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.635908D-01
-              MO Center=  4.9D-02,  2.0D-02,  5.5D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.864706  1 C  py                36      0.692432  6 Cl py         
-     6     -0.652497  1 C  s                 34      0.386382  6 Cl s          
-     4      0.367333  1 C  py                32      0.295059  6 Cl py         
-    30      0.156862  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.097016D-01
-              MO Center= -3.7D-01,  7.8D-01, -4.6D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.983984  1 C  s                 24     -1.371490  5 H  s          
-    22     -1.349431  4 H  s                  9     -0.615916  1 C  pz         
-     7     -0.412554  1 C  px                 8      0.263710  1 C  py         
-    20     -0.229353  3 H  s                 30      0.166659  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.489643D-01
-              MO Center= -3.4D-01,  7.7D-01, -4.7D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.520441  4 H  s                 24     -1.497969  5 H  s          
-     7     -1.234388  1 C  px                 9      0.741182  1 C  pz         
-     3     -0.246577  1 C  px                 8     -0.164905  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.811270D-01
-              MO Center=  3.8D-01,  1.1D+00,  8.4D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.217107  3 H  s                  9     -1.113570  1 C  pz         
-     6     -0.988001  1 C  s                  8     -0.592051  1 C  py         
-     7     -0.582810  1 C  px                15     -0.400979  2 F  s          
-    17      0.343478  2 F  py                24     -0.310140  5 H  s          
-    22     -0.306779  4 H  s                  5     -0.197947  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.334507D-01
-              MO Center=  3.5D-01, -1.7D+00,  2.1D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.698476  6 Cl s                 34     -1.688838  6 Cl s          
-    32     -0.503698  6 Cl py                26     -0.383445  6 Cl s          
-    36      0.329308  6 Cl py                 8     -0.224785  1 C  py         
-    28      0.152161  6 Cl py         
-
- Vector   24  Occ=0.000000D+00  E= 8.110490D-01
-              MO Center=  2.7D-01, -1.1D+00,  2.1D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.013625  6 Cl pz                37     -0.926708  6 Cl pz         
-    31      0.504872  6 Cl px                35     -0.455342  6 Cl px         
-    29     -0.293165  6 Cl pz                36     -0.277890  6 Cl py         
-    32      0.246662  6 Cl py                19      0.239109  3 H  s          
-     9     -0.233545  1 C  pz                 5      0.188984  1 C  pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.144520D-01
-              MO Center=  2.5D-01, -1.1D+00,  1.6D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.016225  6 Cl px                35     -0.931344  6 Cl px         
-    33     -0.539923  6 Cl pz                37      0.495723  6 Cl pz         
-    27     -0.293735  6 Cl px                 7     -0.278552  1 C  px         
-    23     -0.204745  5 H  s                 21      0.199628  4 H  s          
-     3      0.177676  1 C  px                29      0.156056  6 Cl pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.753388D-01
-              MO Center=  1.6D-01, -7.6D-01,  8.8D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.501230  6 Cl py                34      1.274244  6 Cl s          
-    32     -1.013880  6 Cl py                 8      0.962466  1 C  py         
-    30     -0.869577  6 Cl s                  6     -0.315889  1 C  s          
-    35     -0.316532  6 Cl px                 4     -0.297833  1 C  py         
-    28      0.279849  6 Cl py                31      0.231891  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.624566D-01
-              MO Center=  6.9D-02,  3.9D-01,  1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.260341  1 C  px                 9     -0.706343  1 C  pz         
-     3     -0.654565  1 C  px                35     -0.558088  6 Cl px         
-    23      0.478460  5 H  s                 21     -0.460052  4 H  s          
-    31      0.372475  6 Cl px                 5      0.365621  1 C  pz         
-    37      0.316478  6 Cl pz                33     -0.212197  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.862993D-01
-              MO Center= -1.0D-01,  3.0D-01, -1.3D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.291010  1 C  pz                 5     -0.711729  1 C  pz         
-     7      0.705798  1 C  px                37     -0.564031  6 Cl pz         
-     3     -0.410762  1 C  px                19     -0.402711  3 H  s          
-    33      0.371660  6 Cl pz                21      0.326385  4 H  s          
-    35     -0.315208  6 Cl px                23      0.303703  5 H  s          
-
-
- center of mass
- --------------
- x =   0.52510071 y =   0.41076874 z =   0.94896399
-
- moments of inertia (a.u.)
- ------------------
-         814.579839520956         -33.423959435084         -27.040994193063
-         -33.423959435084         117.331553526454        -214.097033500996
-         -27.040994193063        -214.097033500996         731.313260201273
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.67   1.99  0.38  1.48  1.24  1.58
-    2 F    9     9.81   1.98  0.42  2.47  1.57  3.36
-    3 H    1     0.63   0.40  0.23
-    4 H    1     0.74   0.47  0.27
-    5 H    1     0.74   0.47  0.27
-    6 Cl  17    17.41   2.00  1.96  5.91  1.10  2.96  0.91  2.58
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.196597      0.000000     16.990361
-     1   0 1 0     -2.304731      0.000000     15.504159
-     1   0 0 1     -2.543033      0.000000     31.034759
-
-     2   2 0 0    -20.445332      0.000000     20.189040
-     2   1 1 0     -3.574592      0.000000     22.290187
-     2   1 0 1     -2.604680      0.000000     29.144255
-     2   0 2 0    -43.093573      0.000000    352.271693
-     2   0 1 1    -11.361792      0.000000    114.138923
-     2   0 0 2    -26.261397      0.000000     80.047324
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.120420   1.262398   0.000614   -0.001797   0.006205  -0.001597
-   2 F       1.022529   5.016599   2.833248   -0.001297   0.003145  -0.002234
-   3 H       0.699589   2.321302   1.618752    0.003342  -0.004164   0.004083
-   4 H       0.749734   1.676843  -1.792729    0.001677   0.002175  -0.001050
-   5 H      -2.155086   1.297935  -0.070231   -0.002221   0.000832   0.001159
-   6 Cl      0.542111  -2.500924   0.339768    0.000295  -0.008194  -0.000362
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.40   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.40   |
-                 ----------------------------------------
- neb: finished bead                     7
- neb: final energy  -595.64894958536206     
- neb: running bead                     8
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.12134161    1.26220989    0.00102651     2.000
-     2    1.41405189    4.78243721    3.41285982     1.720
-     3    0.69479507    2.32913401    1.61388364     1.300
-     4    0.73993724    1.67699779   -1.79426168     1.300
-     5   -2.15315481    1.29837240   -0.08175933     1.300
-     6    0.56816417   -2.40399338    0.39695613     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   184 )     184
-    2 (     29,   473 )     473
-    3 (      2,     2 )       2
-    4 (     11,   169 )     169
-    5 (     16,   162 )     162
-    6 (     28,   461 )     461
- number of -cosmo- surface points =      107
- molecular surface =     91.017 angstrom**2
- molecular volume  =     56.169 angstrom**3
- G(cav/disp)       =      1.315 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     368.0s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     368.0s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 107
-rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 107
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42386
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.864D+04 #integrals = 1.799D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6522278505  8.18D-03  3.23D-03    361.1
-                 2     -595.6522360433  3.98D-04  3.23D-04    361.2
-                 3     -595.6522363604  7.81D-05  6.45D-05    361.3
-                 4     -595.6522361160  1.11D-05  7.86D-06    361.4
-                 5     -595.6522362156  2.28D-06  1.85D-06    361.4
-                 6     -595.6522362871  6.62D-07  3.45D-07    361.5
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6522362871
- (electrostatic) solvation energy =       595.6522362871 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.652236287131
-      One-electron energy =  -1006.982851578684
-      Two-electron energy =    321.345894706756
- Nuclear repulsion energy =     83.505850363335
-             COSMO energy =      6.478870221462
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0711
-    2  -25.8247
-    3  -11.2100
-    4  -10.4635
-    5   -7.9273
-    6   -7.9241
-    7   -7.9241
-    8   -1.2507
-    9   -1.0749
-   10   -0.9025
+    1 -104.0478
+    2  -25.7531
+    3  -11.3532
+    4  -10.4353
+    5   -7.8984
+    6   -7.8971
+    7   -7.8971
+    8   -1.1979
+    9   -1.0029
+   10   -0.9331
    11   -0.5946
-   12   -0.5888
-   13   -0.4800
-   14   -0.4317
-   15   -0.4291
-   16   -0.3585
-   17   -0.3580
-   18   -0.3321
-   19    0.1684
-   20    0.3108
-   21    0.3474
-   22    0.4884
-   23    0.7324
-   24    0.8101
-   25    0.8124
-   26    0.8685
-   27    0.9590
-   28    0.9856
+   12   -0.5790
+   13   -0.4145
+   14   -0.4129
+   15   -0.4124
+   16   -0.3071
+   17   -0.3071
+   18   -0.3052
+   19    0.0102
+   20    0.1907
+   21    0.2620
+   22    0.2963
+   23    0.7115
+   24    0.7999
+   25    0.8168
+   26    0.8875
+   27    0.9380
+   28    1.0104
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.250657D+00
-              MO Center=  7.4D-01,  2.5D+00,  1.8D+00, r^2= 3.9D-01
+ Vector    8  Occ=2.000000D+00  E=-1.197908D+00
+              MO Center=  5.5D-01,  4.0D+00,  1.9D+00, r^2= 3.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.821006  2 F  s                 10     -0.252393  2 F  s          
-    11      0.230302  2 F  s          
+    15      0.842642  2 F  s                 10     -0.254355  2 F  s          
+    11      0.224849  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.074868D+00
-              MO Center=  2.0D-01, -7.8D-01,  1.5D-01, r^2= 1.3D+00
+ Vector    9  Occ=2.000000D+00  E=-1.002877D+00
+              MO Center=  4.6D-01, -1.4D+00,  6.4D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.512078  6 Cl s                 34      0.420290  6 Cl s          
-    26     -0.408691  6 Cl s                  6      0.302016  1 C  s          
+    30      0.548592  6 Cl s                 34      0.511272  6 Cl s          
+    26     -0.446162  6 Cl s                  6      0.186677  1 C  s          
 
- Vector   10  Occ=2.000000D+00  E=-9.025311D-01
-              MO Center= -2.0D-02,  3.0D-01, -1.4D-03, r^2= 2.0D+00
+ Vector   10  Occ=2.000000D+00  E=-9.330566D-01
+              MO Center= -1.7D-01,  3.6D-01, -6.2D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.595008  1 C  s                 34     -0.325179  6 Cl s          
-    30     -0.275419  6 Cl s                 26      0.229553  6 Cl s          
-     1     -0.186844  1 C  s                  2      0.183735  1 C  s          
+     6      0.611709  1 C  s                  2      0.216673  1 C  s          
+     1     -0.200463  1 C  s                 34     -0.184146  6 Cl s          
+    30     -0.172372  6 Cl s                 21      0.162658  4 H  s          
 
- Vector   11  Occ=2.000000D+00  E=-5.946254D-01
-              MO Center= -1.6D-01,  5.9D-01, -1.9D-01, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-5.946239D-01
+              MO Center= -4.9D-01,  4.1D-01, -7.9D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.324150  1 C  px                 7      0.261115  1 C  px         
-    21      0.216115  4 H  s                 23     -0.215748  5 H  s          
-     5     -0.191908  1 C  pz                22      0.166682  4 H  s          
-    24     -0.166946  5 H  s                  9     -0.155010  1 C  pz         
+     3      0.383772  1 C  px                 7      0.319763  1 C  px         
+    23     -0.214669  5 H  s                 21      0.211755  4 H  s          
+    24     -0.192332  5 H  s                 22      0.164559  4 H  s          
 
- Vector   12  Occ=2.000000D+00  E=-5.887770D-01
-              MO Center=  8.5D-02,  7.9D-01,  2.8D-01, r^2= 1.7D+00
+ Vector   12  Occ=2.000000D+00  E=-5.789624D-01
+              MO Center= -2.0D-01,  8.2D-01, -3.4D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.317364  1 C  pz                 9      0.286473  1 C  pz         
-    19      0.226612  3 H  s                  3      0.174852  1 C  px         
-     7      0.156839  1 C  px         
+     5      0.315776  1 C  pz                 9      0.282968  1 C  pz         
+    19      0.227835  3 H  s                 20      0.222506  3 H  s          
+     4      0.221365  1 C  py                 8      0.213208  1 C  py         
 
- Vector   13  Occ=2.000000D+00  E=-4.800139D-01
-              MO Center=  2.0D-01, -6.9D-01,  1.7D-01, r^2= 2.3D+00
+ Vector   13  Occ=2.000000D+00  E=-4.145206D-01
+              MO Center=  4.3D-01, -1.4D+00,  6.3D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.485329  6 Cl py                36      0.383098  6 Cl py         
-    28     -0.228949  6 Cl py                 8     -0.226575  1 C  py         
-     4     -0.213630  1 C  py         
+    33      0.423216  6 Cl pz                37      0.413789  6 Cl pz         
+    32     -0.296997  6 Cl py                36     -0.296625  6 Cl py         
+    29     -0.200380  6 Cl pz         
 
- Vector   14  Occ=2.000000D+00  E=-4.317024D-01
-              MO Center=  3.1D-01, -1.0D+00,  2.8D-01, r^2= 2.1D+00
+ Vector   14  Occ=2.000000D+00  E=-4.128575D-01
+              MO Center=  5.2D-01, -1.6D+00,  7.7D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.498832  6 Cl pz                37      0.459782  6 Cl pz         
-    31      0.275037  6 Cl px                35      0.253263  6 Cl px         
-    29     -0.231562  6 Cl pz         
+    31      0.562590  6 Cl px                35      0.540596  6 Cl px         
+    27     -0.264031  6 Cl px         
 
- Vector   15  Occ=2.000000D+00  E=-4.290586D-01
-              MO Center=  2.6D-01, -1.1D+00,  1.8D-01, r^2= 1.5D+00
+ Vector   15  Occ=2.000000D+00  E=-4.124005D-01
+              MO Center=  5.1D-01, -1.6D+00,  7.5D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.502528  6 Cl px                35      0.464948  6 Cl px         
-    33     -0.283726  6 Cl pz                37     -0.262525  6 Cl pz         
-    27     -0.233158  6 Cl px         
+    32      0.423693  6 Cl py                36      0.410456  6 Cl py         
+    33      0.370490  6 Cl pz                37      0.352617  6 Cl pz         
+    28     -0.199786  6 Cl py                29     -0.173034  6 Cl pz         
 
- Vector   16  Occ=2.000000D+00  E=-3.584503D-01
-              MO Center=  7.5D-01,  2.5D+00,  1.8D+00, r^2= 4.3D-01
+ Vector   16  Occ=2.000000D+00  E=-3.071459D-01
+              MO Center=  5.5D-01,  4.0D+00,  1.9D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.589327  2 F  px                12      0.469209  2 F  px         
-    18     -0.257214  2 F  pz                14     -0.205353  2 F  pz         
+    16      0.601926  2 F  px                12      0.466428  2 F  px         
+    17     -0.213569  2 F  py                13     -0.165557  2 F  py         
 
- Vector   17  Occ=2.000000D+00  E=-3.579998D-01
-              MO Center=  7.5D-01,  2.5D+00,  1.8D+00, r^2= 4.6D-01
+ Vector   17  Occ=2.000000D+00  E=-3.071240D-01
+              MO Center=  5.5D-01,  4.0D+00,  1.9D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.454824  2 F  pz                17     -0.401619  2 F  py         
-    14      0.359767  2 F  pz                13     -0.322979  2 F  py         
-    16      0.210650  2 F  px                12      0.166669  2 F  px         
+    18      0.535232  2 F  pz                14      0.414735  2 F  pz         
+    17     -0.299166  2 F  py                13     -0.231895  2 F  py         
+    16     -0.219572  2 F  px                12     -0.170169  2 F  px         
 
- Vector   18  Occ=2.000000D+00  E=-3.320785D-01
-              MO Center=  6.4D-01,  2.2D+00,  1.5D+00, r^2= 1.8D+00
+ Vector   18  Occ=2.000000D+00  E=-3.052337D-01
+              MO Center=  5.4D-01,  3.9D+00,  1.8D+00, r^2= 5.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.438759  2 F  py                13      0.359384  2 F  py         
-    18      0.336775  2 F  pz                 6      0.324616  1 C  s          
-    20     -0.285108  3 H  s                 14      0.276215  2 F  pz         
-     9      0.237319  1 C  pz         
+    17      0.536042  2 F  py                13      0.413771  2 F  py         
+    18      0.347370  2 F  pz                14      0.268025  2 F  pz         
 
- Vector   19  Occ=0.000000D+00  E= 1.684007D-01
-              MO Center=  6.2D-02, -2.6D-02,  6.8D-02, r^2= 2.5D+00
+ Vector   19  Occ=0.000000D+00  E= 1.015047D-02
+              MO Center= -1.3D-01,  5.8D-02, -2.5D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.882720  1 C  py                 6     -0.745371  1 C  s          
-    36      0.747062  6 Cl py                34      0.445009  6 Cl s          
-     4      0.350786  1 C  py                32      0.300505  6 Cl py         
-    30      0.153221  6 Cl s          
+     8     -0.483455  1 C  py                 6      0.440973  1 C  s          
+     9      0.344904  1 C  pz                 4     -0.300267  1 C  py         
+    36     -0.273253  6 Cl py                 5      0.218503  1 C  pz         
+    32     -0.208294  6 Cl py                37      0.169375  6 Cl pz         
+     7      0.165791  1 C  px                20     -0.155239  3 H  s          
 
- Vector   20  Occ=0.000000D+00  E= 3.107851D-01
-              MO Center= -3.7D-01,  7.7D-01, -4.7D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 1.906560D-01
+              MO Center= -4.3D-01,  1.0D+00, -2.7D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.958559  1 C  s                 24     -1.379756  5 H  s          
-    22     -1.359689  4 H  s                  9     -0.649303  1 C  pz         
-     7     -0.430225  1 C  px                 8      0.264458  1 C  py         
-    20     -0.178519  3 H  s                 30      0.174935  6 Cl s          
+     6      1.178760  1 C  s                 20     -1.050917  3 H  s          
+    24     -0.746655  5 H  s                  8      0.500116  1 C  py         
+     7     -0.281795  1 C  px                22     -0.219076  4 H  s          
+     4      0.193855  1 C  py         
 
- Vector   21  Occ=0.000000D+00  E= 3.474376D-01
-              MO Center= -3.4D-01,  7.7D-01, -4.7D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 2.620138D-01
+              MO Center= -8.8D-01,  5.9D-01, -6.4D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.519060  4 H  s                 24     -1.499626  5 H  s          
-     7     -1.237429  1 C  px                 9      0.740150  1 C  pz         
-     3     -0.244919  1 C  px                 8     -0.165820  1 C  py         
+    24      1.324525  5 H  s                 20     -0.851170  3 H  s          
+     7      0.745260  1 C  px                 9      0.603015  1 C  pz         
+     8      0.550859  1 C  py                 6     -0.396341  1 C  s          
+     3      0.235739  1 C  px                 5      0.187610  1 C  pz         
+     4      0.179760  1 C  py         
 
- Vector   22  Occ=0.000000D+00  E= 4.883582D-01
-              MO Center=  3.6D-01,  1.2D+00,  8.2D-01, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 2.963022D-01
+              MO Center=  3.4D-01,  5.1D-01, -1.4D+00, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.154063  3 H  s                  9     -1.095001  1 C  pz         
-     6     -0.976256  1 C  s                  8     -0.579138  1 C  py         
-     7     -0.573602  1 C  px                15     -0.364033  2 F  s          
-    24     -0.292762  5 H  s                 17      0.290556  2 F  py         
-    22     -0.289785  4 H  s                  5     -0.201915  1 C  pz         
+    22      1.896673  4 H  s                  6     -1.077937  1 C  s          
+     9      0.828525  1 C  pz                 7     -0.767350  1 C  px         
+     5      0.205874  1 C  pz                 3     -0.199041  1 C  px         
+    24     -0.177127  5 H  s          
 
- Vector   23  Occ=0.000000D+00  E= 7.323987D-01
-              MO Center=  3.7D-01, -1.6D+00,  2.5D-01, r^2= 2.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.114940D-01
+              MO Center=  5.8D-01, -1.7D+00,  8.5D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34     -1.707995  6 Cl s                 30      1.695314  6 Cl s          
-    32     -0.509566  6 Cl py                26     -0.380105  6 Cl s          
-    36      0.314648  6 Cl py                 8     -0.255660  1 C  py         
-    28      0.154175  6 Cl py         
+    30      1.765725  6 Cl s                 34     -1.641622  6 Cl s          
+    26     -0.416788  6 Cl s                 32     -0.209241  6 Cl py         
+    36      0.192523  6 Cl py                 4     -0.180555  1 C  py         
 
- Vector   24  Occ=0.000000D+00  E= 8.100735D-01
-              MO Center=  2.9D-01, -1.1D+00,  2.3D-01, r^2= 2.3D+00
+ Vector   24  Occ=0.000000D+00  E= 7.998571D-01
+              MO Center=  2.9D-01, -1.0D+00,  4.3D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.029823  6 Cl pz                37     -0.947143  6 Cl pz         
-    31      0.477989  6 Cl px                35     -0.432926  6 Cl px         
-    36     -0.312517  6 Cl py                29     -0.297234  6 Cl pz         
-    32      0.279565  6 Cl py                19      0.227634  3 H  s          
-     9     -0.208166  1 C  pz                 5      0.170481  1 C  pz         
+    31      0.807200  6 Cl px                35     -0.732746  6 Cl px         
+    33     -0.658878  6 Cl pz                37      0.600815  6 Cl pz         
+     7     -0.434696  1 C  px                 9      0.395991  1 C  pz         
+     3      0.322573  1 C  px                21      0.311692  4 H  s          
+     5     -0.270409  1 C  pz                27     -0.235065  6 Cl px         
 
- Vector   25  Occ=0.000000D+00  E= 8.124031D-01
-              MO Center=  2.7D-01, -1.1D+00,  1.9D-01, r^2= 2.3D+00
+ Vector   25  Occ=0.000000D+00  E= 8.167933D-01
+              MO Center=  4.6D-01, -1.4D+00,  6.6D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.033761  6 Cl px                35     -0.952760  6 Cl px         
-    33     -0.519351  6 Cl pz                37      0.479670  6 Cl pz         
-    27     -0.298266  6 Cl px                 7     -0.252919  1 C  px         
-    23     -0.199340  5 H  s                 21      0.189710  4 H  s          
-     3      0.167309  1 C  px                32      0.151762  6 Cl py         
+    33      0.722545  6 Cl pz                37     -0.673737  6 Cl pz         
+    32      0.667942  6 Cl py                31      0.640294  6 Cl px         
+    36     -0.619263  6 Cl py                35     -0.597034  6 Cl px         
+     9     -0.211709  1 C  pz                29     -0.209155  6 Cl pz         
+    28     -0.193446  6 Cl py                27     -0.185335  6 Cl px         
 
- Vector   26  Occ=0.000000D+00  E= 8.685075D-01
-              MO Center=  1.8D-01, -7.6D-01,  1.2D-01, r^2= 2.9D+00
+ Vector   26  Occ=0.000000D+00  E= 8.874964D-01
+              MO Center=  4.0D-01, -1.3D+00,  5.6D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.522511  6 Cl py                34      1.333544  6 Cl s          
-    32     -1.001737  6 Cl py                 8      0.994163  1 C  py         
-    30     -0.883821  6 Cl s                 35     -0.351952  6 Cl px         
-     6     -0.343583  1 C  s                  4     -0.301142  1 C  py         
-    28      0.277193  6 Cl py                37     -0.255011  6 Cl pz         
+    32      0.967398  6 Cl py                36     -0.950668  6 Cl py         
+    33     -0.525522  6 Cl pz                37      0.512804  6 Cl pz         
+    31     -0.396758  6 Cl px                35      0.390942  6 Cl px         
+    28     -0.276961  6 Cl py                34     -0.276895  6 Cl s          
+    30      0.273540  6 Cl s                  4     -0.203826  1 C  py         
 
- Vector   27  Occ=0.000000D+00  E= 9.590052D-01
-              MO Center=  6.2D-02,  4.2D-01,  1.6D-01, r^2= 2.6D+00
+ Vector   27  Occ=0.000000D+00  E= 9.380082D-01
+              MO Center= -1.5D-01, -1.1D-01, -4.1D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.256022  1 C  px                 9     -0.726012  1 C  pz         
-     3     -0.653143  1 C  px                35     -0.549451  6 Cl px         
-    23      0.479021  5 H  s                 21     -0.468458  4 H  s          
-     5      0.376463  1 C  pz                31      0.349597  6 Cl px         
-    37      0.321522  6 Cl pz                33     -0.205729  6 Cl pz         
+     7      0.866746  1 C  px                 9     -0.870785  1 C  pz         
+     5      0.550146  1 C  pz                35     -0.537429  6 Cl px         
+     3     -0.523667  1 C  px                31      0.494047  6 Cl px         
+    21     -0.466084  4 H  s                 37      0.462802  6 Cl pz         
+    33     -0.445545  6 Cl pz                 6      0.251392  1 C  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.855693D-01
-              MO Center= -1.1D-01,  3.5D-01, -1.4D-01, r^2= 2.4D+00
+ Vector   28  Occ=0.000000D+00  E= 1.010372D+00
+              MO Center= -3.5D-01,  7.0D-01, -6.4D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.310151  1 C  pz                 7      0.739923  1 C  px         
-     5     -0.718188  1 C  pz                37     -0.541537  6 Cl pz         
-     3     -0.422530  1 C  px                19     -0.400499  3 H  s          
-    33      0.335394  6 Cl pz                21      0.327354  4 H  s          
-    23      0.317667  5 H  s                 35     -0.304528  6 Cl px         
+     9      0.728428  1 C  pz                 7      0.651079  1 C  px         
+     4      0.631109  1 C  py                 8     -0.626506  1 C  py         
+     3     -0.544081  1 C  px                34     -0.510750  6 Cl s          
+     5     -0.504118  1 C  pz                23      0.400418  5 H  s          
+    30      0.383483  6 Cl s                 36     -0.318147  6 Cl py         
 
 
  center of mass
  --------------
- x =   0.64577706 y =   0.39550682 z =   1.13737180
+ x =   0.67072904 y =   0.72856921 z =   1.47388922
 
  moments of inertia (a.u.)
  ------------------
-         798.369100255189         -61.321471576055         -48.867362520573
-         -61.321471576055         169.817798404257        -246.347522331153
-         -48.867362520573        -246.347522331153         681.336718378046
+        1564.166189415075           0.523354578036         -62.805083042120
+           0.523354578036         220.237333112025        -249.829491294637
+         -62.805083042120        -249.829491294637        1415.804619138889
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.71   1.99  0.37  1.50  1.25  1.60
-    2 F    9     9.81   1.98  0.42  2.47  1.57  3.36
-    3 H    1     0.65   0.40  0.24
-    4 H    1     0.74   0.47  0.27
-    5 H    1     0.74   0.47  0.27
-    6 Cl  17    17.35   2.00  1.96  5.91  1.10  2.97  0.90  2.52
+    1 C    6     6.34   1.99  0.39  1.27  1.21  1.48
+    2 F    9     9.99   1.98  0.41  2.48  1.61  3.50
+    3 H    1     0.67   0.33  0.34
+    4 H    1     0.66   0.45  0.21
+    5 H    1     0.66   0.37  0.29
+    6 Cl  17    17.68   2.00  1.96  5.91  1.08  2.91  0.95  2.87
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -168113,19 +110579,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -1.534692      0.000000     20.938786
-     1   0 1 0     -2.392769      0.000000     15.051811
-     1   0 0 1     -3.104438      0.000000     37.208014
+     1   1 0 0     -2.125138      0.000000     21.155152
+     1   0 1 0     -4.389120      0.000000     25.032006
+     1   0 0 1     -5.393811      0.000000     46.288761
 
-     2   2 0 0    -21.227651      0.000000     29.238329
-     2   1 1 0     -5.090448      0.000000     36.788456
-     2   1 0 1     -4.298688      0.000000     47.236735
-     2   0 2 0    -41.046927      0.000000    323.573483
-     2   0 1 1    -13.361411      0.000000    131.324930
-     2   0 0 2    -29.429375      0.000000    113.337957
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -20.541458      0.000000     36.337164
+     2   1 1 0     -5.743123      0.000000     14.022535
+     2   1 0 1     -3.503287      0.000000     64.522889
+     2   0 2 0    -79.415328      0.000000    680.581830
+     2   0 1 1    -23.541015      0.000000    150.009534
+     2   0 0 2    -31.471651      0.000000    165.399502
 
                               NWChem Gradients Module
                               -----------------------
@@ -168142,42 +110605,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.121342   1.262210   0.001027   -0.000572   0.000670  -0.000900
-   2 F       1.414052   4.782437   3.412860   -0.000168   0.006114   0.000664
-   3 H       0.694795   2.329134   1.613884    0.001750  -0.003701   0.001748
-   4 H       0.739937   1.676998  -1.794262    0.001034   0.001184  -0.000463
-   5 H      -2.153155   1.298372  -0.081759   -0.001045   0.000176   0.000839
-   6 Cl      0.568164  -2.403993   0.396956   -0.000999  -0.004442  -0.001888
+   1 C      -0.541750   0.930834  -1.045817    0.028405  -0.060892   0.012544
+   2 F       1.036615   7.488522   3.498534    0.001159   0.005730   0.004088
+   3 H      -0.032068   2.965134   0.401865    0.024185   0.083600   0.036266
+   4 H       0.750696   0.982927  -2.690477    0.000974   0.017543  -0.025424
+   5 H      -2.691257   0.382354  -1.917615   -0.068936  -0.009464  -0.050817
+   6 Cl      1.002867  -3.075301   1.487240    0.014213  -0.036517   0.023343
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.39   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
- neb: finished bead                     8
- neb: final energy  -595.65223628713056     
- neb: running bead                     9
+ neb: finished bead                     5
+ neb: final energy  -595.51228263382006     
+ neb: running bead                     6
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.61621114    0.90764508   -1.19761121     2.000
+     2    1.58743946    8.61834767    4.13780257     1.720
+     3    0.21283781    3.37220285    0.60149606     1.300
+     4    0.75966970    0.98780184   -2.70897058     1.300
+     5   -3.04764360   -0.04348512   -2.32422537     1.300
+     6    1.53148933   -4.04784977    1.75224876     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     22,     0 )       0
+    4 (     12,     0 )       0
+    5 (     20,     0 )       0
+    6 (     30,     0 )       0
+ number of -cosmo- surface points =      142
+ molecular surface =    142.353 angstrom**2
+ molecular volume  =     85.646 angstrom**3
+ G(cav/disp)       =      1.572 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -168186,31 +110675,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.12445849    1.28315214    0.00075027     2.000
-     2    1.80337957    4.52188804    4.00382992     1.720
-     3    0.68800246    2.32140218    1.60619329     1.300
-     4    0.73011690    1.67955068   -1.80015577     1.300
-     5   -2.15444663    1.30535503   -0.09219374     1.300
-     6    0.62680692   -2.31552969    0.49010589     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   189 )     189
-    2 (     29,   491 )     491
-    3 (      0,     0 )       0
-    4 (     11,   168 )     168
-    5 (     16,   159 )     159
-    6 (     28,   459 )     459
- number of -cosmo- surface points =      104
- molecular surface =     92.091 angstrom**2
- molecular volume  =     56.831 angstrom**3
- G(cav/disp)       =      1.320 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -168246,7 +110710,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at     369.0s
+ Forming initial guess at     370.1s
 
 
  Loading old vectors from job with title :
@@ -168254,7 +110718,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     369.0s
+ Starting SCF solution at     370.2s
 
 
 
@@ -168267,290 +110731,278 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 107 long, buffer is 104
-rtdb_seq_get: "cosmo:qrawe" is 107 long, buffer is 104
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42386
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.819D+04 #integrals = 1.776D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6526633709  3.95D-03  1.70D-03    362.1
-                 2     -595.6526652349  1.04D-04  5.15D-05    362.2
-                 3     -595.6526651346  1.43D-05  7.45D-06    362.3
-                 4     -595.6526653344  1.50D-06  1.14D-06    362.3
-                 5     -595.6526654000  8.90D-07  7.32D-07    362.5
+                 1     -595.3518130237  2.60D-01  1.10D-01    370.2
+                 2     -595.3655737600  1.41D-01  4.98D-02    370.3
+                 3     -595.3689015824  9.80D-03  4.97D-03    370.4
+                 4     -595.3689226149  7.36D-04  3.67D-04    370.6
+                 5     -595.3689228055  1.25D-04  6.77D-05    370.8
+                 6     -595.3689228126  2.96D-05  2.04D-05    371.1
+                 7     -595.3689228101  8.46D-06  6.22D-06    371.3
+                 8     -595.3689228041  2.59D-06  1.92D-06    371.4
+                 9     -595.3689228149  8.12D-07  5.76D-07    371.6
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6526654000
- (electrostatic) solvation energy =       595.6526654000 (******** kcal/mol)
+                 sol phase energy =      -595.3689228149
+ (electrostatic) solvation energy =       595.3689228149 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.652665399959
-      One-electron energy =  -1005.866730940153
-      Two-electron energy =    320.762688384138
- Nuclear repulsion energy =     82.978449328960
-             COSMO energy =      6.472927827097
+         Total SCF energy =   -595.368922814942
+      One-electron energy =   -943.589363076534
+      Two-electron energy =    290.514891848496
+ Nuclear repulsion energy =     51.760213014050
+             COSMO energy =      5.945335399046
 
-        Time for solution =      0.5s
+        Time for solution =      1.4s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0759
-    2  -25.8135
-    3  -11.2170
-    4  -10.4688
-    5   -7.9325
-    6   -7.9292
-    7   -7.9292
-    8   -1.2384
-    9   -1.0839
-   10   -0.9074
-   11   -0.5998
-   12   -0.5963
-   13   -0.4859
-   14   -0.4338
-   15   -0.4324
-   16   -0.3486
-   17   -0.3485
-   18   -0.3295
-   19    0.1679
-   20    0.3096
-   21    0.3441
-   22    0.4660
-   23    0.7306
-   24    0.8092
-   25    0.8098
-   26    0.8643
-   27    0.9539
-   28    0.9787
+    1 -103.9940
+    2  -25.7457
+    3  -11.3958
+    4  -10.3826
+    5   -7.8456
+    6   -7.8453
+    7   -7.8452
+    8   -1.1933
+    9   -0.9572
+   10   -0.9308
+   11   -0.5818
+   12   -0.5275
+   13   -0.3777
+   14   -0.3764
+   15   -0.3743
+   16   -0.3023
+   17   -0.3023
+   18   -0.3019
+   19   -0.0282
+   20    0.0684
+   21    0.1710
+   22    0.2950
+   23    0.7112
+   24    0.8260
+   25    0.8327
+   26    0.8554
+   27    0.9016
+   28    0.9922
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.238432D+00
-              MO Center=  9.5D-01,  2.4D+00,  2.1D+00, r^2= 3.8D-01
+ Vector    8  Occ=2.000000D+00  E=-1.193334D+00
+              MO Center=  8.4D-01,  4.6D+00,  2.2D+00, r^2= 3.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.825883  2 F  s                 10     -0.253023  2 F  s          
-    11      0.230082  2 F  s          
+    15      0.843315  2 F  s                 10     -0.254356  2 F  s          
+    11      0.224325  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.083884D+00
-              MO Center=  2.2D-01, -7.2D-01,  1.8D-01, r^2= 1.3D+00
+ Vector    9  Occ=2.000000D+00  E=-9.572432D-01
+              MO Center=  7.6D-01, -2.0D+00,  8.3D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.508580  6 Cl s                 34      0.410284  6 Cl s          
-    26     -0.404811  6 Cl s                  6      0.313539  1 C  s          
+    30      0.545300  6 Cl s                 34      0.543849  6 Cl s          
+    26     -0.453852  6 Cl s          
 
- Vector   10  Occ=2.000000D+00  E=-9.073708D-01
-              MO Center= -5.0D-03,  2.8D-01,  1.8D-02, r^2= 2.0D+00
+ Vector   10  Occ=2.000000D+00  E=-9.308453D-01
+              MO Center= -9.8D-02,  3.7D-01, -8.1D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.591651  1 C  s                 34     -0.333686  6 Cl s          
-    30     -0.285163  6 Cl s                 26      0.236522  6 Cl s          
-     1     -0.185448  1 C  s                  2      0.182402  1 C  s          
+     6      0.612166  1 C  s                  2      0.230068  1 C  s          
+     1     -0.203558  1 C  s                 21      0.200032  4 H  s          
 
- Vector   11  Occ=2.000000D+00  E=-5.997737D-01
-              MO Center= -1.5D-01,  5.9D-01, -1.9D-01, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-5.817504D-01
+              MO Center= -5.7D-01,  4.0D-01, -7.7D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.318138  1 C  px                 7      0.258273  1 C  px         
-    21      0.218953  4 H  s                 23     -0.209882  5 H  s          
-     5     -0.204850  1 C  pz                 9     -0.167992  1 C  pz         
-    22      0.164190  4 H  s                 24     -0.158192  5 H  s          
+     3      0.352478  1 C  px                 7      0.302102  1 C  px         
+     6     -0.256181  1 C  s                 21      0.220831  4 H  s          
+     5     -0.202870  1 C  pz                24     -0.191100  5 H  s          
+    22      0.166913  4 H  s                 23     -0.160509  5 H  s          
 
- Vector   12  Occ=2.000000D+00  E=-5.962944D-01
-              MO Center=  5.6D-02,  7.4D-01,  2.5D-01, r^2= 1.6D+00
+ Vector   12  Occ=2.000000D+00  E=-5.275069D-01
+              MO Center= -3.1D-01,  8.1D-01, -4.0D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.315344  1 C  pz                 9      0.281383  1 C  pz         
-    19      0.230307  3 H  s                  3      0.190435  1 C  px         
-     7      0.168366  1 C  px         
+     9      0.294956  1 C  pz                 5      0.275802  1 C  pz         
+    20      0.247911  3 H  s                  8      0.244448  1 C  py         
+     4      0.210707  1 C  py                19      0.184714  3 H  s          
+     7      0.153637  1 C  px         
 
- Vector   13  Occ=2.000000D+00  E=-4.859450D-01
-              MO Center=  2.2D-01, -6.7D-01,  2.0D-01, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.777359D-01
+              MO Center=  8.1D-01, -2.1D+00,  9.3D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.480814  6 Cl py                36      0.369924  6 Cl py         
-     8     -0.237064  1 C  py                 4     -0.226474  1 C  py         
-    28     -0.226504  6 Cl py         
+    35      0.507134  6 Cl px                31      0.492100  6 Cl px         
+    27     -0.234272  6 Cl px                36      0.199548  6 Cl py         
+    32      0.191648  6 Cl py                37     -0.188032  6 Cl pz         
+    33     -0.181253  6 Cl pz         
 
- Vector   14  Occ=2.000000D+00  E=-4.338149D-01
-              MO Center=  3.3D-01, -1.0D+00,  3.0D-01, r^2= 1.9D+00
+ Vector   14  Occ=2.000000D+00  E=-3.763861D-01
+              MO Center=  8.0D-01, -2.1D+00,  9.1D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.496712  6 Cl pz                37      0.455520  6 Cl pz         
-    31      0.275903  6 Cl px                35      0.252970  6 Cl px         
-    29     -0.230147  6 Cl pz         
+    37      0.541639  6 Cl pz                33      0.524072  6 Cl pz         
+    29     -0.249719  6 Cl pz                35      0.182835  6 Cl px         
+    31      0.175308  6 Cl px         
 
- Vector   15  Occ=2.000000D+00  E=-4.324274D-01
-              MO Center=  2.9D-01, -1.1D+00,  2.2D-01, r^2= 1.5D+00
+ Vector   15  Occ=2.000000D+00  E=-3.742546D-01
+              MO Center=  7.8D-01, -2.1D+00,  8.9D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.499552  6 Cl px                35      0.459211  6 Cl px         
-    33     -0.290574  6 Cl pz                37     -0.267102  6 Cl pz         
-    27     -0.231410  6 Cl px         
+    36      0.531075  6 Cl py                32      0.509991  6 Cl py         
+    28     -0.243526  6 Cl py                35     -0.200699  6 Cl px         
+    31     -0.192157  6 Cl px         
 
- Vector   16  Occ=2.000000D+00  E=-3.485729D-01
-              MO Center=  9.5D-01,  2.4D+00,  2.1D+00, r^2= 4.3D-01
+ Vector   16  Occ=2.000000D+00  E=-3.022723D-01
+              MO Center=  8.4D-01,  4.6D+00,  2.2D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.589357  2 F  px                12      0.468264  2 F  px         
-    18     -0.259826  2 F  pz                14     -0.206645  2 F  pz         
+    16      0.511751  2 F  px                12      0.395326  2 F  px         
+    17     -0.305868  2 F  py                18      0.264302  2 F  pz         
+    13     -0.236286  2 F  py                14      0.204170  2 F  pz         
 
- Vector   17  Occ=2.000000D+00  E=-3.484501D-01
-              MO Center=  9.5D-01,  2.4D+00,  2.1D+00, r^2= 4.3D-01
+ Vector   17  Occ=2.000000D+00  E=-3.022704D-01
+              MO Center=  8.4D-01,  4.6D+00,  2.2D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.496718  2 F  py                13      0.395443  2 F  py         
-    18     -0.379308  2 F  pz                14     -0.300650  2 F  pz         
-    16     -0.155664  2 F  px         
+    18      0.481800  2 F  pz                16     -0.380405  2 F  px         
+    14      0.372189  2 F  pz                12     -0.293864  2 F  px         
+    17     -0.220134  2 F  py                13     -0.170057  2 F  py         
 
- Vector   18  Occ=2.000000D+00  E=-3.295458D-01
-              MO Center=  8.6D-01,  2.2D+00,  1.9D+00, r^2= 1.3D+00
+ Vector   18  Occ=2.000000D+00  E=-3.019111D-01
+              MO Center=  8.4D-01,  4.6D+00,  2.2D+00, r^2= 4.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.411456  2 F  pz                17      0.371116  2 F  py         
-    14      0.336167  2 F  pz                20     -0.319469  3 H  s          
-     6      0.310540  1 C  s                 13      0.302771  2 F  py         
-     9      0.213085  1 C  pz                16      0.190174  2 F  px         
-    12      0.155442  2 F  px         
+    17      0.532063  2 F  py                13      0.410754  2 F  py         
+    18      0.351037  2 F  pz                14      0.270994  2 F  pz         
 
- Vector   19  Occ=0.000000D+00  E= 1.678805D-01
-              MO Center=  7.8D-02, -3.4D-02,  8.9D-02, r^2= 2.5D+00
+ Vector   19  Occ=0.000000D+00  E=-2.823526D-02
+              MO Center= -2.8D-01,  4.3D-01, -4.1D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.883324  1 C  py                 6     -0.802988  1 C  s          
-    36      0.770745  6 Cl py                34      0.476693  6 Cl s          
-     4      0.341790  1 C  py                32      0.303202  6 Cl py         
-     7     -0.162910  1 C  px                35     -0.160037  6 Cl px         
+     6      0.417080  1 C  s                  8     -0.401077  1 C  py         
+     9      0.339020  1 C  pz                20     -0.322271  3 H  s          
+     4     -0.261916  1 C  py                24     -0.245222  5 H  s          
+     5      0.232235  1 C  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.096351D-01
-              MO Center= -3.7D-01,  7.8D-01, -4.8D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 6.840575D-02
+              MO Center= -3.7D-01,  1.0D+00, -3.2D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.956605  1 C  s                 24     -1.377106  5 H  s          
-    22     -1.362030  4 H  s                  9     -0.652367  1 C  pz         
-     7     -0.428669  1 C  px                 8      0.260826  1 C  py         
-    20     -0.178374  3 H  s                 30      0.178697  6 Cl s          
+    20      0.714945  3 H  s                  6     -0.584521  1 C  s          
+     8     -0.467448  1 C  py                24      0.458410  5 H  s          
+     4     -0.258881  1 C  py                 7      0.256331  1 C  px         
+    19      0.186618  3 H  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.440625D-01
-              MO Center= -3.5D-01,  7.7D-01, -4.8D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 1.710024D-01
+              MO Center= -9.4D-01,  4.4D-01, -7.9D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.515233  4 H  s                 24     -1.501860  5 H  s          
-     7     -1.238039  1 C  px                 9      0.737519  1 C  pz         
-     3     -0.244271  1 C  px                 8     -0.162589  1 C  py         
+    24      1.004279  5 H  s                 20     -0.571886  3 H  s          
+     7      0.553356  1 C  px                 9      0.450561  1 C  pz         
+     8      0.417835  1 C  py                 6     -0.319222  1 C  s          
+     3      0.253708  1 C  px                 4      0.198419  1 C  py         
+     5      0.197692  1 C  pz                23      0.159762  5 H  s          
 
- Vector   22  Occ=0.000000D+00  E= 4.659933D-01
-              MO Center=  3.5D-01,  1.2D+00,  8.1D-01, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 2.950276D-01
+              MO Center=  4.1D-01,  5.2D-01, -1.4D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.070238  3 H  s                  9     -1.089269  1 C  pz         
-     6     -0.927774  1 C  s                  7     -0.571910  1 C  px         
-     8     -0.540511  1 C  py                22     -0.316059  4 H  s          
-    24     -0.314323  5 H  s                 15     -0.274205  2 F  s          
-    18      0.212829  2 F  pz                 5     -0.209504  1 C  pz         
+    22      1.975446  4 H  s                  6     -1.260999  1 C  s          
+     9      0.784008  1 C  pz                 7     -0.765454  1 C  px         
+     3     -0.203781  1 C  px                 5      0.190399  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.305996D-01
-              MO Center=  4.1D-01, -1.6D+00,  3.1D-01, r^2= 2.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.111918D-01
+              MO Center=  6.7D-01, -1.8D+00,  7.0D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34     -1.718878  6 Cl s                 30      1.695748  6 Cl s          
-    32     -0.505776  6 Cl py                26     -0.379022  6 Cl s          
-    36      0.303664  6 Cl py                 8     -0.264474  1 C  py         
-    28      0.153099  6 Cl py         
+    30      1.725247  6 Cl s                 34     -1.583212  6 Cl s          
+    26     -0.413926  6 Cl s                  4     -0.285307  1 C  py         
+     5      0.184124  1 C  pz                 8      0.154132  1 C  py         
 
- Vector   24  Occ=0.000000D+00  E= 8.092327D-01
-              MO Center=  3.1D-01, -1.0D+00,  2.6D-01, r^2= 2.3D+00
+ Vector   24  Occ=0.000000D+00  E= 8.259911D-01
+              MO Center=  5.8D-01, -1.7D+00,  6.7D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.978299  6 Cl pz                37     -0.902624  6 Cl pz         
-    31      0.566129  6 Cl px                35     -0.516790  6 Cl px         
-    36     -0.337868  6 Cl py                32      0.318996  6 Cl py         
-    29     -0.282000  6 Cl pz                19      0.218701  3 H  s          
-     9     -0.198412  1 C  pz                27     -0.163281  6 Cl px         
+    32      0.761448  6 Cl py                36     -0.672491  6 Cl py         
+    33     -0.661800  6 Cl pz                37      0.590020  6 Cl pz         
+    30     -0.467514  6 Cl s                 34      0.451739  6 Cl s          
+     4     -0.398276  1 C  py                 7     -0.348304  1 C  px         
+     3      0.285953  1 C  px                 8      0.269793  1 C  py         
 
- Vector   25  Occ=0.000000D+00  E= 8.098186D-01
-              MO Center=  2.9D-01, -1.0D+00,  2.4D-01, r^2= 2.3D+00
+ Vector   25  Occ=0.000000D+00  E= 8.327180D-01
+              MO Center=  3.5D-01, -1.1D+00,  3.1D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.985466  6 Cl px                35     -0.910512  6 Cl px         
-    33     -0.611766  6 Cl pz                37      0.565627  6 Cl pz         
-    27     -0.284109  6 Cl px                 7     -0.239861  1 C  px         
-    21      0.197259  4 H  s                 23     -0.192331  5 H  s          
-    29      0.176363  6 Cl pz                 3      0.159720  1 C  px         
+    31      0.774004  6 Cl px                35     -0.703676  6 Cl px         
+     9      0.652225  1 C  pz                 7     -0.501863  1 C  px         
+     5     -0.471890  1 C  pz                33     -0.446622  6 Cl pz         
+    37      0.414222  6 Cl pz                21      0.341917  4 H  s          
+    32     -0.312296  6 Cl py                 3      0.278855  1 C  px         
 
- Vector   26  Occ=0.000000D+00  E= 8.642882D-01
-              MO Center=  2.1D-01, -7.3D-01,  1.7D-01, r^2= 2.9D+00
+ Vector   26  Occ=0.000000D+00  E= 8.554184D-01
+              MO Center=  7.7D-01, -2.0D+00,  8.7D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.524885  6 Cl py                34      1.352932  6 Cl s          
-     8      1.000173  1 C  py                32     -0.994657  6 Cl py         
-    30     -0.882268  6 Cl s                 35     -0.375279  6 Cl px         
-     6     -0.356722  1 C  s                  4     -0.303478  1 C  py         
-    37     -0.293682  6 Cl pz                28      0.275846  6 Cl py         
+    31      0.733212  6 Cl px                32      0.707081  6 Cl py         
+    35     -0.682795  6 Cl px                33      0.670336  6 Cl pz         
+    36     -0.657441  6 Cl py                37     -0.624119  6 Cl pz         
+    27     -0.212586  6 Cl px                28     -0.205070  6 Cl py         
+    29     -0.194352  6 Cl pz                 9     -0.171861  1 C  pz         
 
- Vector   27  Occ=0.000000D+00  E= 9.538712D-01
-              MO Center=  6.7D-02,  4.4D-01,  1.7D-01, r^2= 2.6D+00
+ Vector   27  Occ=0.000000D+00  E= 9.015878D-01
+              MO Center=  1.0D-01, -6.4D-01,  9.2D-02, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.260592  1 C  px                 9     -0.725559  1 C  pz         
-     3     -0.655056  1 C  px                35     -0.556492  6 Cl px         
-    23      0.476175  5 H  s                 21     -0.468021  4 H  s          
-     5      0.376074  1 C  pz                31      0.348502  6 Cl px         
-    37      0.321633  6 Cl pz                33     -0.201469  6 Cl pz         
+     9      0.817114  1 C  pz                 7     -0.721325  1 C  px         
+    31     -0.569294  6 Cl px                33      0.570766  6 Cl pz         
+    35      0.549707  6 Cl px                37     -0.546969  6 Cl pz         
+     5     -0.501760  1 C  pz                21      0.446762  4 H  s          
+     3      0.415165  1 C  px                 6     -0.273967  1 C  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.786835D-01
-              MO Center= -1.0D-01,  3.7D-01, -1.2D-01, r^2= 2.4D+00
+ Vector   28  Occ=0.000000D+00  E= 9.921513D-01
+              MO Center= -3.9D-01,  6.2D-01, -4.8D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.351250  1 C  pz                 7      0.748019  1 C  px         
-     5     -0.717120  1 C  pz                37     -0.534774  6 Cl pz         
-    19     -0.439234  3 H  s                  3     -0.407483  1 C  px         
-    33      0.318922  6 Cl pz                21      0.314073  4 H  s          
-    23      0.302420  5 H  s                 35     -0.291521  6 Cl px         
+    20     -0.904038  3 H  s                 24      0.896714  5 H  s          
+     7      0.863919  1 C  px                 8      0.843302  1 C  py         
+     9      0.650342  1 C  pz                 4     -0.585026  1 C  py         
+     3     -0.561933  1 C  px                19      0.464451  3 H  s          
+     5     -0.461594  1 C  pz                23     -0.388367  5 H  s          
 
 
  center of mass
  --------------
- x =   0.78190877 y =   0.37226573 z =   1.34692612
+ x =   1.07590293 y =   0.54251064 z =   1.75455527
 
  moments of inertia (a.u.)
  ------------------
-         789.816470003234         -82.185547850694         -75.247987186351
-         -82.185547850694         232.890774132007        -270.287014443798
-         -75.247987186351        -270.287014443798         635.372640810092
+        2236.795484397896           2.228677329355        -102.445539486471
+           2.228677329355         315.254157936751        -350.209208686797
+        -102.445539486471        -350.209208686797        2050.694503744722
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.71   1.99  0.37  1.51  1.24  1.60
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.38
-    3 H    1     0.68   0.42  0.26
-    4 H    1     0.73   0.47  0.26
-    5 H    1     0.73   0.47  0.26
-    6 Cl  17    17.31   2.00  1.96  5.91  1.10  2.97  0.89  2.47
+    1 C    6     6.24   1.99  0.42  1.14  1.27  1.42
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.51
+    3 H    1     0.59   0.21  0.38
+    4 H    1     0.64   0.47  0.17
+    5 H    1     0.61   0.26  0.35
+    6 Cl  17    17.93   2.00  1.96  5.91  1.05  2.92  0.99  3.10
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -168559,19 +111011,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -1.932270      0.000000     25.403056
-     1   0 1 0     -2.411808      0.000000     14.338208
-     1   0 0 1     -3.757133      0.000000     44.084615
+     1   1 0 0     -3.596121      0.000000     34.549871
+     1   0 1 0     -3.509260      0.000000     18.514073
+     1   0 0 1     -7.041065      0.000000     55.411085
 
-     2   2 0 0    -22.291324      0.000000     41.689676
-     2   1 1 0     -6.475460      0.000000     47.771380
-     2   1 0 1     -6.499551      0.000000     70.195063
-     2   0 2 0    -39.119120      0.000000    294.968392
-     2   0 1 1    -15.263824      0.000000    144.241904
-     2   0 0 2    -33.423135      0.000000    154.188272
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -22.598562      0.000000     74.741316
+     2   1 1 0     -7.349025      0.000000     15.987745
+     2   1 0 1     -6.746134      0.000000    114.318352
+     2   0 2 0   -105.190091      0.000000    964.322054
+     2   0 1 1    -29.183082      0.000000    193.302389
+     2   0 0 2    -36.953121      0.000000    227.997056
 
                               NWChem Gradients Module
                               -----------------------
@@ -168588,168 +111037,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.124458   1.283152   0.000750   -0.000715  -0.001479  -0.001698
-   2 F       1.803380   4.521888   4.003830    0.002486   0.007244   0.006319
-   3 H       0.688002   2.321402   1.606193   -0.000050  -0.002813  -0.001163
-   4 H       0.730117   1.679551  -1.800156    0.000103  -0.000230  -0.001095
-   5 H      -2.154447   1.305355  -0.092194   -0.000872  -0.000335  -0.000367
-   6 Cl      0.626807  -2.315530   0.490106   -0.000952  -0.002387  -0.001996
+   1 C      -0.616211   0.907645  -1.197611    0.065444  -0.061717  -0.032825
+   2 F       1.587439   8.618348   4.137803    0.000262   0.000958   0.000638
+   3 H       0.212838   3.372203   0.601496    0.031300   0.084136   0.041036
+   4 H       0.759670   0.987802  -2.708971   -0.012791  -0.003581   0.001669
+   5 H      -3.047644  -0.043485  -2.324225   -0.082149  -0.024684  -0.054819
+   6 Cl      1.531489  -4.047850   1.752249   -0.002065   0.004888   0.044302
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
- neb: finished bead                     9
- neb: final energy  -595.65266539995866     
- neb: sum0a,sum0b,sum0,sum0_old=   7.5855374819913035E-003   6.0715335211565958E-003   6.0715335211565958E-003   7.5855374819913035E-003                    1 T  0.10000000000000002     
- neb: imax,Gmax=                   44   1.9670703974971230E-002
-
- neb: Path Energy #                    9
- neb: ----------------------------
- neb:                     1  -595.76264208007558     
- neb:                     2  -595.75988275937630     
- neb:                     3  -595.74300505799749     
- neb:                     4  -595.68912321693767     
- neb:                     5  -595.64377220697634     
- neb:                     6  -595.64308473531537     
- neb:                     7  -595.64894958536206     
- neb:                     8  -595.65223628713056     
- neb:                     9  -595.65266539995866     
- neb:                    10  -595.64653344787507     
-
-
- XYZ FILE for bead_list:bead_list                                         
- ------------------------------------------
-                    6
- energy=  -595.76264208007558     
-C          -0.129967    1.217025    0.011417
-F          -0.349175    2.621331   -0.010145
-H           0.429645    0.964579    0.895286
-H           0.422060    0.933614   -0.867230
-H          -1.081276    0.715716    0.024032
-Cl          0.244232   -1.971061   -0.001723
-                    6
- energy=  -595.75988275937630     
-C          -0.121304    1.214096    0.029133
-F          -0.227756    2.626693    0.191621
-H           0.436323    0.909651    0.889161
-H           0.407122    0.954838   -0.879988
-H          -1.092046    0.741715   -0.000379
-Cl          0.315958   -1.805833    0.162438
-                    6
- energy=  -595.74300505799749     
-C          -0.103920    1.189116    0.050468
-F          -0.067378    2.617099    0.470590
-H           0.442372    0.883658    0.895593
-H           0.398608    0.969262   -0.895900
-H          -1.107607    0.755851   -0.008573
-Cl          0.327466   -1.675289    0.184131
-                    6
- energy=  -595.68912321693767     
-C          -0.092581    1.059389    0.037267
-F           0.080437    2.658399    0.730845
-H           0.440979    0.962693    0.917184
-H           0.410577    0.945749   -0.918782
-H          -1.126737    0.732522   -0.012506
-Cl          0.315158   -1.589423    0.175321
-                    6
- energy=  -595.64377220697634     
-C          -0.081074    0.866797    0.010889
-F           0.198675    2.724270    0.949221
-H           0.418030    1.079368    0.905272
-H           0.413897    0.922187   -0.939111
-H          -1.141422    0.709857   -0.023056
-Cl          0.303633   -1.507429    0.168570
-                    6
- energy=  -595.64308473531537     
-C          -0.064855    0.706870    0.001031
-F           0.343747    2.736448    1.198498
-H           0.383219    1.186846    0.871825
-H           0.408499    0.900618   -0.946240
-H          -1.140523    0.692395   -0.032450
-Cl          0.291909   -1.398211    0.164312
-                    6
- energy=  -595.64894958536206     
-C          -0.063723    0.668032    0.000325
-F           0.541099    2.654669    1.499290
-H           0.370207    1.228379    0.856606
-H           0.396742    0.887347   -0.948671
-H          -1.140422    0.686837   -0.037165
-Cl          0.286873   -1.323431    0.179797
-                    6
- energy=  -595.65223628713056     
-C          -0.064211    0.667932    0.000543
-F           0.748284    2.530756    1.806007
-H           0.367670    1.232524    0.854030
-H           0.391558    0.887429   -0.949482
-H          -1.139400    0.687069   -0.043265
-Cl          0.300659   -1.272138    0.210060
-                    6
- energy=  -595.65266539995866     
-C          -0.065861    0.679015    0.000397
-F           0.954307    2.392879    2.118735
-H           0.364075    1.228433    0.849961
-H           0.386361    0.888780   -0.952601
-H          -1.140084    0.690764   -0.048787
-Cl          0.331692   -1.225325    0.259353
-                    6
- energy=  -595.64653344787507     
-C          -0.070309    0.672750   -0.008802
-F           1.170357    2.324796    2.451155
-H           0.361034    1.219690    0.837745
-H           0.388108    0.888905   -0.955178
-H          -1.143740    0.692089   -0.050320
-Cl          0.362171   -1.189840    0.319491
-
-      
-     NEB Method
-     algorithm      =         3 (QN Fixed Point - Damped Verlet)
-     maxiter        =        10
-     nbeads         =        10
-     nhist          =        10
-     natoms         =         6
-     stepsize       = 0.100E+00
-     trust          = 0.100E+00
-     kbeads         = 0.100E+01
-     Gmax tolerance = 0.450E-03
-     Grms tolerance = 0.300E-03
-     Xmax tolerance = 0.180E-03
-     Xrms tolerance = 0.120E-03
-      
-
-     Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
-     ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb    9    -595.679877    -595.643772    -595.762642    -595.643085  0.01967  0.00581  0.00548  0.02016    370.0
-                                                                    
-
- it,converged=                    9 F
- neb: iteration #                   10
- neb: using fixed point
- neb: |<s|s>|,<g|s>=   6.7354784189977701E-002   5.2110203459919548E-002
- neb: taking fixed point step, running internal beads
- neb: running bead                     2
+ neb: finished bead                     6
+ neb: final energy  -595.36892281494181     
+ neb: running bead                     7
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.58900362    0.81695127   -1.23269188     2.000
+     2    1.93168214    9.85326772    4.92421758     1.720
+     3    0.36055159    3.75792050    0.92539022     1.300
+     4    0.75933745    0.98572032   -2.72308653     1.300
+     5   -3.35814179   -0.07083001   -2.81704047     1.300
+     6    2.00190520   -4.97721584    2.45029077     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     27,     0 )       0
+    2 (     32,     0 )       0
+    3 (     23,     0 )       0
+    4 (     12,     0 )       0
+    5 (     23,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      149
+ molecular surface =    153.182 angstrom**2
+ molecular volume  =     91.849 angstrom**3
+ G(cav/disp)       =      1.626 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -168758,917 +111107,6 @@ Cl          0.362171   -1.189840    0.319491
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.22726594    2.29504559    0.05962564     2.000
-     2   -0.42857830    4.96416988    0.36563063     1.720
-     3    0.82636027    1.70705078    1.68096210     1.300
-     4    0.77066533    1.81296077   -1.66004151     1.300
-     5   -2.06320823    1.40874058    0.00199181     1.300
-     6    0.59863938   -3.41210710    0.30854975     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   171 )     171
-    2 (     22,   358 )     358
-    3 (     10,   129 )     129
-    4 (     11,   148 )     148
-    5 (     14,   140 )     140
-    6 (     28,   508 )     508
- number of -cosmo- surface points =      105
- molecular surface =     89.981 angstrom**2
- molecular volume  =     55.517 angstrom**3
- G(cav/disp)       =      1.310 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     370.0s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     370.0s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42386
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.830D+04 #integrals = 1.682D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7600685496  7.93D-03  2.36D-03    363.1
-                 2     -595.7600726240  1.27D-04  4.50D-05    363.2
-                 3     -595.7600725270  1.71D-05  6.86D-06    363.3
-                 4     -595.7600726963  1.94D-06  7.01D-07    363.4
-                 5     -595.7600725746  5.22D-07  2.11D-07    363.4
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7600725746
- (electrostatic) solvation energy =       595.7600725746 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.760072574629
-      One-electron energy =  -1003.298852907551
-      Two-electron energy =    319.073258501321
- Nuclear repulsion energy =     81.908444520513
-             COSMO energy =      6.557077311088
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9721
-    2  -26.1080
-    3  -11.2216
-    4  -10.3611
-    5   -7.8239
-    6   -7.8239
-    7   -7.8239
-    8   -1.5358
-    9   -0.9477
-   10   -0.9255
-   11   -0.6617
-   12   -0.6551
-   13   -0.6208
-   14   -0.5067
-   15   -0.5044
-   16   -0.3624
-   17   -0.3623
-   18   -0.3590
-   19    0.3026
-   20    0.3506
-   21    0.3643
-   22    0.3813
-   23    0.7443
-   24    0.8667
-   25    0.8730
-   26    0.8833
-   27    0.9553
-   28    0.9589
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    9  Occ=2.000000D+00  E=-9.477497D-01
-              MO Center=  1.8D-01, -8.7D-01,  1.3D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.463491  6 Cl s                 30      0.460054  6 Cl s          
-    26     -0.384812  6 Cl s                  6      0.306996  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.255408D-01
-              MO Center=  1.4D-02,  3.4D-01,  8.2D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.482505  1 C  s                 34     -0.324102  6 Cl s          
-    30     -0.308637  6 Cl s                 26      0.261217  6 Cl s          
-    15     -0.237626  2 F  s                  2      0.177346  1 C  s          
-     1     -0.167259  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.617406D-01
-              MO Center= -1.7D-01,  1.9D+00,  1.5D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.327231  2 F  pz                14      0.304285  2 F  pz         
-    16      0.240583  2 F  px                12      0.223409  2 F  px         
-     5      0.219004  1 C  pz                 9      0.207362  1 C  pz         
-
- Vector   12  Occ=2.000000D+00  E=-6.551457D-01
-              MO Center= -2.0D-01,  2.0D+00,  5.4D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.346221  2 F  px                12      0.321388  2 F  px         
-    18     -0.241550  2 F  pz                14     -0.223988  2 F  pz         
-     7      0.212037  1 C  px                 3      0.209260  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-6.208008D-01
-              MO Center= -1.8D-01,  2.1D+00,  1.6D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.477177  2 F  py                13      0.402865  2 F  py         
-     4     -0.269732  1 C  py                15      0.150678  2 F  s          
-
- Vector   14  Occ=2.000000D+00  E=-5.067128D-01
-              MO Center= -1.6D-01,  1.7D+00,  2.6D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.341272  2 F  px                12      0.286689  2 F  px         
-    18      0.284935  2 F  pz                14      0.239806  2 F  pz         
-     3     -0.231862  1 C  px                19     -0.218296  3 H  s          
-    20     -0.214231  3 H  s                  5     -0.195498  1 C  pz         
-    24      0.177551  5 H  s                 23      0.165630  5 H  s          
-
- Vector   15  Occ=2.000000D+00  E=-5.044499D-01
-              MO Center= -1.3D-01,  1.7D+00, -7.6D-02, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.327701  2 F  pz                14      0.274963  2 F  pz         
-    16     -0.275621  2 F  px                22      0.243240  4 H  s          
-     5     -0.231103  1 C  pz                12     -0.231025  2 F  px         
-    21      0.224374  4 H  s                  3      0.196591  1 C  px         
-    24     -0.165185  5 H  s                 23     -0.153936  5 H  s          
-
- Vector   16  Occ=2.000000D+00  E=-3.624349D-01
-              MO Center=  3.2D-01, -1.8D+00,  1.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.557171  6 Cl pz                33      0.527371  6 Cl pz         
-    29     -0.252438  6 Cl pz                35     -0.157098  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.622858D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.6D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.559239  6 Cl px                31      0.529678  6 Cl px         
-    27     -0.253506  6 Cl px                37      0.159732  6 Cl pz         
-    33      0.151350  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.589527D-01
-              MO Center=  3.1D-01, -1.8D+00,  1.6D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.574375  6 Cl py                32      0.551456  6 Cl py         
-    28     -0.263108  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 3.025585D-01
-              MO Center= -6.0D-02,  9.8D-01,  5.3D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.872531  1 C  s                 20     -1.100958  3 H  s          
-    22     -1.002353  4 H  s                 24     -0.983547  5 H  s          
-     8     -0.895269  1 C  py                15      0.270224  2 F  s          
-     4     -0.210266  1 C  py         
-
- Vector   20  Occ=0.000000D+00  E= 3.506190D-01
-              MO Center= -1.4D-01,  1.1D+00, -2.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22     -1.058087  4 H  s                  6      1.024421  1 C  s          
-     9     -0.852454  1 C  pz                20      0.820738  3 H  s          
-    24     -0.818710  5 H  s                  8      0.444132  1 C  py         
-    15     -0.438300  2 F  s                  7     -0.434842  1 C  px         
-    17      0.359233  2 F  py                 5     -0.187135  1 C  pz         
-
- Vector   21  Occ=0.000000D+00  E= 3.642806D-01
-              MO Center= -4.2D-01,  8.5D-01, -3.3D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.559209  5 H  s                 22     -1.394009  4 H  s          
-     7      1.214111  1 C  px                 9     -0.641472  1 C  pz         
-     3      0.283121  1 C  px                 5     -0.151321  1 C  pz         
-    16     -0.150869  2 F  px         
-
- Vector   22  Occ=0.000000D+00  E= 3.813287D-01
-              MO Center=  2.5D-01,  1.1D+00,  6.2D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.581978  3 H  s                  9     -0.933488  1 C  pz         
-     6     -0.903664  1 C  s                  8     -0.546341  1 C  py         
-     7     -0.509852  1 C  px                15      0.495595  2 F  s          
-    24     -0.408300  5 H  s                 17     -0.391988  2 F  py         
-    22     -0.341325  4 H  s                  5     -0.206310  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.443350D-01
-              MO Center=  2.9D-01, -1.7D+00,  1.4D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.743061  6 Cl s                 34     -1.607733  6 Cl s          
-    26     -0.416066  6 Cl s                  6     -0.403504  1 C  s          
-     4     -0.263891  1 C  py                32     -0.197706  6 Cl py         
-    20      0.191927  3 H  s                 36      0.177681  6 Cl py         
-     8      0.150868  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.667353D-01
-              MO Center=  2.6D-01, -1.4D+00,  1.7D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.868905  6 Cl px                35     -0.801814  6 Cl px         
-    33     -0.757115  6 Cl pz                37      0.698430  6 Cl pz         
-     7     -0.407605  1 C  px                 9      0.351724  1 C  pz         
-    27     -0.252651  6 Cl px                21      0.250534  4 H  s          
-    29      0.220163  6 Cl pz                23     -0.187978  5 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.730322D-01
-              MO Center=  2.8D-01, -1.4D+00,  1.5D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.836541  6 Cl pz                31      0.775236  6 Cl px         
-    37     -0.775819  6 Cl pz                35     -0.717453  6 Cl px         
-     9     -0.356803  1 C  pz                 7     -0.305686  1 C  px         
-    32     -0.249665  6 Cl py                29     -0.242908  6 Cl pz         
-    27     -0.225206  6 Cl px                36      0.217404  6 Cl py         
-
- Vector   26  Occ=0.000000D+00  E= 8.833329D-01
-              MO Center=  1.9D-01, -1.0D+00,  1.2D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.000546  6 Cl py                36     -0.901099  6 Cl py         
-     4     -0.487992  1 C  py                 8      0.368884  1 C  py         
-    33      0.335524  6 Cl pz                 6     -0.333053  1 C  s          
-    37     -0.316780  6 Cl pz                28     -0.292233  6 Cl py         
-    20      0.247390  3 H  s                 19      0.201188  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.552615D-01
-              MO Center= -1.3D-01,  1.0D+00, -7.7D-02, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.171116  1 C  pz                 7      0.820219  1 C  px         
-     5     -0.620952  1 C  pz                19     -0.520293  3 H  s          
-     3     -0.435523  1 C  px                23      0.312161  5 H  s          
-    33      0.306149  6 Cl pz                37     -0.307177  6 Cl pz         
-    21      0.233252  4 H  s                 31      0.202308  6 Cl px         
-
- Vector   28  Occ=0.000000D+00  E= 9.588614D-01
-              MO Center= -4.1D-02,  8.8D-01,  1.6D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.092652  1 C  px                 9     -0.764571  1 C  pz         
-     3     -0.600127  1 C  px                21     -0.478067  4 H  s          
-    23      0.432658  5 H  s                  5      0.423032  1 C  pz         
-    31      0.361264  6 Cl px                35     -0.362826  6 Cl px         
-    33     -0.260224  6 Cl pz                37      0.261059  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.13906807 y =   0.10873476 z =   0.26778420
-
- moments of inertia (a.u.)
- ------------------
-         952.531216949941         119.249648302580          -0.856642065803
-         119.249648302580          27.473269080600           2.837360043570
-          -0.856642065803           2.837360043570         966.825581489384
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.19   1.99  0.38  1.54  1.02  1.26
-    2 F    9     9.46   1.98  0.44  2.46  1.55  3.02
-    3 H    1     0.78   0.49  0.29
-    4 H    1     0.79   0.49  0.31
-    5 H    1     0.79   0.49  0.30
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.14
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.505093      0.000000      4.489887
-     1   0 1 0      2.236004      0.000000      5.370734
-     1   0 0 1     -0.425592      0.000000      8.916688
-
-     2   2 0 0    -20.554630      0.000000     13.588913
-     2   1 1 0      2.773868      0.000000    -57.100603
-     2   1 0 1     -0.078174      0.000000      1.754087
-     2   0 2 0    -40.213977      0.000000    459.497721
-     2   0 1 1      0.397475      0.000000     -0.878443
-     2   0 0 2    -20.254117      0.000000      8.424329
-
-
- Parallel integral file used       5 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.227266   2.295046   0.059626   -0.000681  -0.001773  -0.003597
-   2 F      -0.428578   4.964170   0.365631    0.006562  -0.000681   0.010575
-   3 H       0.826360   1.707051   1.680962   -0.000275   0.011024   0.000186
-   4 H       0.770665   1.812961  -1.660042   -0.004762  -0.009731  -0.004243
-   5 H      -2.063208   1.408741   0.001992   -0.000122  -0.005897  -0.003368
-   6 Cl      0.598639  -3.412107   0.308550   -0.000722   0.007057   0.000447
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.36   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
-                 ----------------------------------------
- neb: finished bead                     2
- neb: final energy  -595.76007257462925     
- neb: running bead                     3
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.19139143    2.24883494    0.10563054     2.000
-     2   -0.12042694    4.94041554    0.89968054     1.720
-     3    0.84236455    1.65447116    1.69642583     1.300
-     4    0.75439045    1.84284772   -1.68547579     1.300
-     5   -2.08996044    1.43955071   -0.00961723     1.300
-     6    0.61782785   -3.16471685    0.34549619     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     17,   167 )     167
-    2 (     24,   365 )     365
-    3 (     10,   119 )     119
-    4 (      9,   148 )     148
-    5 (     14,   146 )     146
-    6 (     28,   501 )     501
- number of -cosmo- surface points =      102
- molecular surface =     89.363 angstrom**2
- molecular volume  =     55.088 angstrom**3
- G(cav/disp)       =      1.307 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     370.9s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     370.9s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 105 long, buffer is 102
-rtdb_seq_get: "cosmo:qrawe" is 105 long, buffer is 102
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42386
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.904D+04 #integrals = 1.737D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.7438493671  1.32D-02  3.75D-03    364.0
-                 2     -595.7438639224  1.41D-04  6.02D-05    364.1
-                 3     -595.7438640922  1.26D-05  5.21D-06    364.2
-                 4     -595.7438642376  2.82D-06  9.22D-07    364.2
-                 5     -595.7438641179  6.78D-07  2.54D-07    364.3
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.7438641179
- (electrostatic) solvation energy =       595.7438641179 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.743864117861
-      One-electron energy =  -1005.673462918972
-      Two-electron energy =    320.362913234533
- Nuclear repulsion energy =     82.963137221152
-             COSMO energy =      6.603548345427
-
-        Time for solution =      0.4s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -103.9718
-    2  -26.0931
-    3  -11.2234
-    4  -10.3608
-    5   -7.8236
-    6   -7.8236
-    7   -7.8236
-    8   -1.5088
-    9   -0.9509
-   10   -0.9201
-   11   -0.6552
-   12   -0.6340
-   13   -0.5941
-   14   -0.5048
-   15   -0.5040
-   16   -0.3626
-   17   -0.3625
-   18   -0.3571
-   19    0.2960
-   20    0.3192
-   21    0.3600
-   22    0.3912
-   23    0.7454
-   24    0.8642
-   25    0.8759
-   26    0.9013
-   27    0.9585
-   28    0.9687
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    9  Occ=2.000000D+00  E=-9.509213D-01
-              MO Center=  2.1D-01, -8.2D-01,  1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.462924  6 Cl s                 34      0.464936  6 Cl s          
-    26     -0.387086  6 Cl s                  6      0.302386  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.201121D-01
-              MO Center=  3.9D-02,  3.7D-01,  1.2D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.494070  1 C  s                 34     -0.323452  6 Cl s          
-    30     -0.303014  6 Cl s                 26      0.257570  6 Cl s          
-    15     -0.224640  2 F  s                  2      0.179938  1 C  s          
-     1     -0.170157  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.552424D-01
-              MO Center= -7.7D-02,  1.8D+00,  2.5D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.254125  2 F  pz                 5      0.249857  1 C  pz         
-    14      0.236812  2 F  pz                17     -0.216711  2 F  py         
-     9      0.211535  1 C  pz                13     -0.193595  2 F  py         
-    16      0.185895  2 F  px                12      0.171975  2 F  px         
-    19      0.154644  3 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-6.339885D-01
-              MO Center= -1.1D-01,  1.9D+00,  2.1D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.356363  2 F  px                12      0.328015  2 F  px         
-     7      0.231166  1 C  px                 3      0.222533  1 C  px         
-    18     -0.211404  2 F  pz                14     -0.194656  2 F  pz         
-
- Vector   13  Occ=2.000000D+00  E=-5.940890D-01
-              MO Center= -5.4D-02,  2.1D+00,  3.8D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.391759  2 F  py                13      0.327090  2 F  py         
-    18      0.298345  2 F  pz                14      0.257381  2 F  pz         
-     4     -0.246458  1 C  py                 8     -0.161931  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-5.047913D-01
-              MO Center= -2.1D-01,  1.7D+00,  1.8D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.440695  2 F  px                12      0.371577  2 F  px         
-     3     -0.293873  1 C  px                24      0.237445  5 H  s          
-    23      0.212602  5 H  s                 22     -0.156282  4 H  s          
-     7     -0.153012  1 C  px         
-
- Vector   15  Occ=2.000000D+00  E=-5.039846D-01
-              MO Center=  6.3D-02,  1.8D+00,  3.0D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.398236  2 F  pz                14      0.337593  2 F  pz         
-     5     -0.278248  1 C  pz                17     -0.235031  2 F  py         
-    19     -0.202938  3 H  s                 13     -0.194469  2 F  py         
-    22      0.179496  4 H  s                 20     -0.168351  3 H  s          
-    21      0.159794  4 H  s                  9     -0.158315  1 C  pz         
-
- Vector   16  Occ=2.000000D+00  E=-3.626471D-01
-              MO Center=  3.2D-01, -1.7D+00,  1.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.547034  6 Cl pz                33      0.517434  6 Cl pz         
-    29     -0.247726  6 Cl pz                35      0.182799  6 Cl px         
-    31      0.173032  6 Cl px         
-
- Vector   17  Occ=2.000000D+00  E=-3.624627D-01
-              MO Center=  3.2D-01, -1.7D+00,  1.8D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.552535  6 Cl px                31      0.522638  6 Cl px         
-    27     -0.250196  6 Cl px                37     -0.179142  6 Cl pz         
-    33     -0.169341  6 Cl pz         
-
- Vector   18  Occ=2.000000D+00  E=-3.570628D-01
-              MO Center=  3.2D-01, -1.6D+00,  1.9D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.572055  6 Cl py                32      0.547115  6 Cl py         
-    28     -0.261036  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 2.959995D-01
-              MO Center=  1.6D-02,  1.2D+00,  2.6D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.279196  1 C  s                 20     -1.180674  3 H  s          
-     8     -0.969556  1 C  py                24     -0.587391  5 H  s          
-    22     -0.558131  4 H  s                 15      0.391666  2 F  s          
-     4     -0.295097  1 C  py                17     -0.283338  2 F  py         
-     7      0.220647  1 C  px                 9      0.162307  1 C  pz         
-
- Vector   20  Occ=0.000000D+00  E= 3.191826D-01
-              MO Center= -3.2D-01,  9.8D-01, -4.0D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.723998  1 C  s                 22     -1.182168  4 H  s          
-    24     -1.155158  5 H  s                  9     -0.577632  1 C  pz         
-     7     -0.342834  1 C  px                15     -0.273831  2 F  s          
-    17      0.268604  2 F  py                30      0.178463  6 Cl s          
-    18      0.164172  2 F  pz                 1     -0.155478  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.599812D-01
-              MO Center= -3.4D-01,  8.9D-01, -3.9D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.452713  5 H  s                 22      1.432989  4 H  s          
-     7     -1.164186  1 C  px                 9      0.658810  1 C  pz         
-     3     -0.280367  1 C  px                 5      0.160066  1 C  pz         
-     8     -0.153342  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 3.911778D-01
-              MO Center=  3.1D-01,  9.8D-01,  6.8D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.824169  3 H  s                  9     -1.166385  1 C  pz         
-     6     -0.804058  1 C  s                  7     -0.620878  1 C  px         
-    22     -0.539819  4 H  s                 24     -0.507506  5 H  s          
-    15      0.403022  2 F  s                  8     -0.368054  1 C  py         
-    17     -0.338331  2 F  py                 5     -0.242106  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.453613D-01
-              MO Center=  3.1D-01, -1.6D+00,  1.5D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.735132  6 Cl s                 34     -1.596486  6 Cl s          
-    26     -0.415069  6 Cl s                  6     -0.360146  1 C  s          
-     4     -0.256352  1 C  py                32     -0.239405  6 Cl py         
-    36      0.221002  6 Cl py                20      0.211106  3 H  s          
-     8      0.167528  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.641702D-01
-              MO Center=  2.7D-01, -1.2D+00,  1.9D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.928376  6 Cl px                35     -0.852148  6 Cl px         
-    33     -0.665847  6 Cl pz                37      0.611219  6 Cl pz         
-     7     -0.430524  1 C  px                 9      0.323386  1 C  pz         
-    27     -0.270293  6 Cl px                21      0.248470  4 H  s          
-    23     -0.215169  5 H  s                 29      0.193859  6 Cl pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.758951D-01
-              MO Center=  2.8D-01, -1.4D+00,  1.6D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.941297  6 Cl pz                37     -0.875195  6 Cl pz         
-    31      0.697237  6 Cl px                35     -0.646575  6 Cl px         
-     9     -0.471737  1 C  pz                 7     -0.317038  1 C  px         
-    29     -0.273173  6 Cl pz                20      0.250104  3 H  s          
-    27     -0.202440  6 Cl px                19      0.181798  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 9.012554D-01
-              MO Center=  2.1D-01, -9.3D-01,  1.5D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.055055  6 Cl py                36     -0.951810  6 Cl py         
-     4     -0.477574  1 C  py                 8      0.362842  1 C  py         
-    28     -0.307521  6 Cl py                 6     -0.288118  1 C  s          
-    20      0.252794  3 H  s                 33      0.216505  6 Cl pz         
-    37     -0.210842  6 Cl pz                19      0.170435  3 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.584985D-01
-              MO Center= -1.4D-01,  9.9D-01, -5.6D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.283947  1 C  pz                 7      0.774668  1 C  px         
-     5     -0.651970  1 C  pz                19     -0.500331  3 H  s          
-     3     -0.405670  1 C  px                37     -0.337497  6 Cl pz         
-    33      0.330598  6 Cl pz                23      0.279103  5 H  s          
-    21      0.269244  4 H  s                 20     -0.206309  3 H  s          
-
- Vector   28  Occ=0.000000D+00  E= 9.686898D-01
-              MO Center=  6.2D-04,  8.2D-01,  1.6D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.102249  1 C  px                 9     -0.657816  1 C  pz         
-     3     -0.627025  1 C  px                21     -0.458163  4 H  s          
-    23      0.452857  5 H  s                 35     -0.415979  6 Cl px         
-    31      0.405020  6 Cl px                 5      0.375325  1 C  pz         
-    37      0.259430  6 Cl pz                33     -0.253170  6 Cl pz         
-
-
- center of mass
- --------------
- x =   0.23949666 y =   0.21966724 z =   0.44126228
-
- moments of inertia (a.u.)
- ------------------
-         891.579449508440          88.697055330397           1.948652578704
-          88.697055330397          27.812690825874         -42.056684016935
-           1.948652578704         -42.056684016935         895.360131148338
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.22   1.99  0.38  1.52  1.04  1.29
-    2 F    9     9.47   1.98  0.44  2.45  1.55  3.04
-    3 H    1     0.76   0.50  0.26
-    4 H    1     0.79   0.48  0.31
-    5 H    1     0.79   0.48  0.31
-    6 Cl  17    17.98   2.00  1.96  5.91  1.04  2.94  1.00  3.13
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.627231      0.000000      7.777677
-     1   0 1 0      1.923228      0.000000      9.093433
-     1   0 0 1     -0.674766      0.000000     14.605676
-
-     2   2 0 0    -20.494272      0.000000     12.486017
-     2   1 1 0      2.179836      0.000000    -41.401041
-     2   1 0 1     -0.078801      0.000000      2.709961
-     2   0 2 0    -39.177420      0.000000    428.480928
-     2   0 1 1     -0.609526      0.000000     22.527444
-     2   0 0 2    -20.448243      0.000000     15.099804
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.191391   2.248835   0.105631   -0.003525  -0.025605  -0.012414
-   2 F      -0.120427   4.940416   0.899681    0.017412   0.012168   0.032858
-   3 H       0.842365   1.654471   1.696426   -0.005069   0.032114  -0.001663
-   4 H       0.754390   1.842848  -1.685476    0.000334  -0.015967  -0.011839
-   5 H      -2.089960   1.439551  -0.009617   -0.008097  -0.016482  -0.008171
-   6 Cl      0.617828  -3.164717   0.345496   -0.001056   0.013772   0.001230
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.07   |       0.38   |
-                 ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
-                 ----------------------------------------
- neb: finished bead                     3
- neb: final energy  -595.74386411786054     
- neb: running bead                     4
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.17001370    2.00180086    0.07885464     2.000
-     2    0.16164461    5.01612027    1.39524464     1.720
-     3    0.83812169    1.81040396    1.73930498     1.300
-     4    0.77726444    1.79534983   -1.72975573     1.300
-     5   -2.12605252    1.39306355   -0.01805021     1.300
-     6    0.59348790   -2.99731805    0.32768238     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   166 )     166
-    2 (     24,   385 )     385
-    3 (      8,   105 )     105
-    4 (     11,   153 )     153
-    5 (     14,   142 )     142
-    6 (     28,   489 )     489
- number of -cosmo- surface points =      104
- molecular surface =     89.025 angstrom**2
- molecular volume  =     54.838 angstrom**3
- G(cav/disp)       =      1.305 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -169726,286 +111164,279 @@ F-CH3-Cl- NEB calculations
 
      COSMO solvation phase
 
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42386
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.951D+04 #integrals = 1.760D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6894045384  8.19D-03  4.27D-03    364.9
-                 2     -595.6894133741  1.26D-04  4.10D-05    365.0
-                 3     -595.6894136294  1.07D-05  5.33D-06    365.0
-                 4     -595.6894135209  1.37D-06  4.63D-07    365.1
-                 5     -595.6894136301  5.48D-07  1.84D-07    365.2
+                 1     -595.2541526525  4.30D-02  1.77D-02    371.8
+                 2     -595.2544127516  1.45D-03  1.06D-03    372.0
+                 3     -595.2544138619  5.58D-04  4.46D-04    372.2
+                 4     -595.2544140236  2.59D-04  2.06D-04    372.5
+                 5     -595.2544140609  1.22D-04  9.66D-05    372.7
+                 6     -595.2544140697  5.80D-05  4.56D-05    373.0
+                 7     -595.2544140726  2.75D-05  2.16D-05    373.2
+                 8     -595.2544140677  1.30D-05  1.02D-05    373.4
+                 9     -595.2544140801  6.19D-06  4.86D-06    373.6
+                10     -595.2544140830  2.93D-06  2.30D-06    373.8
+                11     -595.2544140818  1.40D-06  1.11D-06    373.9
+                12     -595.2544140752  6.62D-07  5.29D-07    374.0
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6894136301
- (electrostatic) solvation energy =       595.6894136301 (******** kcal/mol)
+                 sol phase energy =      -595.2544140752
+ (electrostatic) solvation energy =       595.2544140752 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.689413630119
-      One-electron energy =  -1003.789046298100
-      Two-electron energy =    319.684733596798
- Nuclear repulsion energy =     81.816887814987
-             COSMO energy =      6.598011256196
+         Total SCF energy =   -595.254414075249
+      One-electron energy =   -929.318821085197
+      Two-electron energy =    283.619144806121
+ Nuclear repulsion energy =     44.409930727360
+             COSMO energy =      6.035331476467
 
-        Time for solution =      0.4s
+        Time for solution =      2.3s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -103.9773
-    2  -26.0246
-    3  -11.2394
-    4  -10.3664
-    5   -7.8293
-    6   -7.8290
-    7   -7.8290
-    8   -1.4183
-    9   -0.9633
-   10   -0.9204
-   11   -0.6409
-   12   -0.6015
-   13   -0.5075
-   14   -0.4983
-   15   -0.4746
-   16   -0.3673
-   17   -0.3669
-   18   -0.3558
-   19    0.2070
-   20    0.3017
-   21    0.3524
-   22    0.3734
-   23    0.7431
-   24    0.8552
-   25    0.8636
-   26    0.9232
-   27    0.9572
-   28    0.9614
+    1 -103.9798
+    2  -25.7447
+    3  -11.3843
+    4  -10.3692
+    5   -7.8322
+    6   -7.8321
+    7   -7.8321
+    8   -1.1928
+    9   -0.9472
+   10   -0.9139
+   11   -0.5426
+   12   -0.4574
+   13   -0.3693
+   14   -0.3692
+   15   -0.3684
+   16   -0.3017
+   17   -0.3017
+   18   -0.3016
+   19   -0.0580
+   20    0.0375
+   21    0.1039
+   22    0.3045
+   23    0.7239
+   24    0.8320
+   25    0.8582
+   26    0.8653
+   27    0.8866
+   28    0.9797
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.418260D+00
-              MO Center=  8.1D-02,  2.6D+00,  7.1D-01, r^2= 4.2D-01
+ Vector    8  Occ=2.000000D+00  E=-1.192768D+00
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 3.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.796478  2 F  s                 10     -0.249575  2 F  s          
-    11      0.237211  2 F  s          
+    15      0.843397  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224246  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-9.633028D-01
-              MO Center=  1.7D-01, -6.2D-01,  1.3D-01, r^2= 2.5D+00
+ Vector    9  Occ=2.000000D+00  E=-9.472033D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 8.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.441298  6 Cl s                 34      0.433102  6 Cl s          
-    26     -0.366805  6 Cl s                  6      0.344279  1 C  s          
+    34      0.563994  6 Cl s                 30      0.554862  6 Cl s          
+    26     -0.465066  6 Cl s          
 
- Vector   10  Occ=2.000000D+00  E=-9.203567D-01
-              MO Center=  6.8D-02,  9.5D-02,  1.1D-01, r^2= 2.9D+00
+ Vector   10  Occ=2.000000D+00  E=-9.139428D-01
+              MO Center= -7.2D-02,  4.7D-01, -9.6D-01, r^2= 8.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.485921  1 C  s                 34     -0.364794  6 Cl s          
-    30     -0.335093  6 Cl s                 26      0.286175  6 Cl s          
-     2      0.181210  1 C  s                  1     -0.167692  1 C  s          
-    15     -0.158309  2 F  s          
+     6      0.608023  1 C  s                  2      0.238168  1 C  s          
+    21      0.225814  4 H  s                  1     -0.205863  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-6.409392D-01
-              MO Center= -3.0D-03,  1.3D+00,  2.6D-01, r^2= 1.5D+00
+ Vector   11  Occ=2.000000D+00  E=-5.425517D-01
+              MO Center= -5.6D-01,  4.3D-01, -7.0D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.315221  1 C  pz                 9      0.232558  1 C  pz         
-    19      0.222352  3 H  s                 17     -0.207522  2 F  py         
-     3      0.183310  1 C  px                13     -0.184001  2 F  py         
+     6      0.378706  1 C  s                  3     -0.318709  1 C  px         
+     7     -0.274954  1 C  px                 5      0.245841  1 C  pz         
+    21     -0.218561  4 H  s                  9      0.189279  1 C  pz         
+    24      0.186987  5 H  s                 22     -0.181145  4 H  s          
 
- Vector   12  Occ=2.000000D+00  E=-6.014634D-01
-              MO Center= -1.6D-01,  1.2D+00, -3.4D-02, r^2= 1.5D+00
+ Vector   12  Occ=2.000000D+00  E=-4.574184D-01
+              MO Center= -4.3D-01,  7.2D-01, -5.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.313174  1 C  px                 7      0.264872  1 C  px         
-    21      0.204665  4 H  s                 23     -0.203691  5 H  s          
-     5     -0.185383  1 C  pz                16      0.180921  2 F  px         
-    12      0.165382  2 F  px                 9     -0.157148  1 C  pz         
+     9      0.299927  1 C  pz                20      0.267002  3 H  s          
+     5      0.251652  1 C  pz                24     -0.228631  5 H  s          
+     8      0.227010  1 C  py                 7      0.200908  1 C  px         
+     4      0.176818  1 C  py                19      0.154968  3 H  s          
+     3      0.150710  1 C  px         
 
- Vector   13  Occ=2.000000D+00  E=-5.075158D-01
-              MO Center=  6.8D-02,  2.4D+00,  6.4D-01, r^2= 1.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.693414D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.486741  2 F  pz                14      0.414390  2 F  pz         
-    16      0.263278  2 F  px                12      0.224547  2 F  px         
-     8     -0.164243  1 C  py         
+    37      0.430694  6 Cl pz                33      0.409052  6 Cl pz         
+    35     -0.389975  6 Cl px                31     -0.371049  6 Cl px         
+    29     -0.195659  6 Cl pz                27      0.177409  6 Cl px         
 
- Vector   14  Occ=2.000000D+00  E=-4.982541D-01
-              MO Center=  3.2D-02,  2.4D+00,  5.8D-01, r^2= 1.1D+00
+ Vector   14  Occ=2.000000D+00  E=-3.691996D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.499697  2 F  px                12      0.425203  2 F  px         
-    18     -0.284304  2 F  pz                14     -0.241817  2 F  pz         
+    36      0.352563  6 Cl py                32      0.335445  6 Cl py         
+    35      0.329577  6 Cl px                37      0.324632  6 Cl pz         
+    31      0.313529  6 Cl px                33      0.308824  6 Cl pz         
+    28     -0.160388  6 Cl py         
 
- Vector   15  Occ=2.000000D+00  E=-4.745801D-01
-              MO Center=  9.6D-02,  1.9D+00,  5.7D-01, r^2= 2.2D+00
+ Vector   15  Occ=2.000000D+00  E=-3.683752D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.477619  2 F  py                13      0.397119  2 F  py         
-     8     -0.170508  1 C  py                 5      0.153263  1 C  pz         
-     4     -0.152172  1 C  py                19      0.150812  3 H  s          
+    36      0.460840  6 Cl py                32      0.436633  6 Cl py         
+    35     -0.278428  6 Cl px                31     -0.264325  6 Cl px         
+    37     -0.218100  6 Cl pz                28     -0.208971  6 Cl py         
+    33     -0.205994  6 Cl pz         
 
- Vector   16  Occ=2.000000D+00  E=-3.672759D-01
-              MO Center=  3.1D-01, -1.6D+00,  1.8D-01, r^2= 1.3D+00
+ Vector   16  Occ=2.000000D+00  E=-3.016554D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.530157  6 Cl pz                33      0.504313  6 Cl pz         
-    29     -0.241135  6 Cl pz                35      0.230061  6 Cl px         
-    31      0.218730  6 Cl px         
+    18      0.414943  2 F  pz                16      0.382031  2 F  px         
+    17     -0.327619  2 F  py                14      0.320396  2 F  pz         
+    12      0.294984  2 F  px                13     -0.252972  2 F  py         
 
- Vector   17  Occ=2.000000D+00  E=-3.668615D-01
-              MO Center=  3.1D-01, -1.6D+00,  1.7D-01, r^2= 1.3D+00
+ Vector   17  Occ=2.000000D+00  E=-3.016551D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.532435  6 Cl px                31      0.506858  6 Cl px         
-    27     -0.242281  6 Cl px                37     -0.225708  6 Cl pz         
-    33     -0.214825  6 Cl pz         
+    16      0.517057  2 F  px                12      0.399244  2 F  px         
+    18     -0.377562  2 F  pz                14     -0.291534  2 F  pz         
 
- Vector   18  Occ=2.000000D+00  E=-3.558117D-01
-              MO Center=  3.0D-01, -1.2D+00,  2.3D-01, r^2= 2.6D+00
+ Vector   18  Occ=2.000000D+00  E=-3.016325D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.563412  6 Cl py                32      0.529401  6 Cl py         
-    28     -0.252975  6 Cl py                17     -0.181086  2 F  py         
+    17      0.550051  2 F  py                13      0.424696  2 F  py         
+    18      0.332753  2 F  pz                14      0.256918  2 F  pz         
 
- Vector   19  Occ=0.000000D+00  E= 2.069898D-01
-              MO Center= -6.9D-02,  1.3D+00,  1.5D-01, r^2= 1.8D+00
+ Vector   19  Occ=0.000000D+00  E=-5.801283D-02
+              MO Center= -3.6D-01,  9.1D-01, -2.7D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.729748  1 C  py                 4      0.414115  1 C  py         
-    17      0.362454  2 F  py                15     -0.318990  2 F  s          
-    20      0.277345  3 H  s                 13      0.227134  2 F  py         
-    18      0.205380  2 F  pz                36      0.156922  6 Cl py         
-     7     -0.153782  1 C  px         
+    20      0.526637  3 H  s                  6     -0.439326  1 C  s          
+    24      0.364845  5 H  s                  9     -0.242684  1 C  pz         
+     8      0.231219  1 C  py                19      0.205674  3 H  s          
+     5     -0.194276  1 C  pz         
 
- Vector   20  Occ=0.000000D+00  E= 3.017051D-01
-              MO Center= -2.3D-01,  8.3D-01, -2.5D-01, r^2= 3.1D+00
+ Vector   20  Occ=0.000000D+00  E= 3.750560D-02
+              MO Center= -2.6D-01,  7.6D-01, -4.4D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.171079  1 C  s                 22     -1.216710  4 H  s          
-    24     -1.222117  5 H  s                 20     -0.753257  3 H  s          
-     8     -0.323316  1 C  py                 9     -0.263222  1 C  pz         
-     1     -0.162610  1 C  s          
+     8      0.602385  1 C  py                20     -0.462012  3 H  s          
+     4      0.360027  1 C  py                 7     -0.243601  1 C  px         
+     6      0.200016  1 C  s                 24     -0.199850  5 H  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.523612D-01
-              MO Center= -3.4D-01,  8.5D-01, -4.3D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 1.039336D-01
+              MO Center= -9.9D-01,  3.8D-01, -9.4D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.475677  4 H  s                 24     -1.470706  5 H  s          
-     7     -1.176729  1 C  px                 9      0.697523  1 C  pz         
-     3     -0.269568  1 C  px                 5      0.159939  1 C  pz         
-     8     -0.158158  1 C  py         
+    24      0.806814  5 H  s                  7      0.473960  1 C  px         
+     9      0.391614  1 C  pz                20     -0.384930  3 H  s          
+     3      0.272061  1 C  px                 8      0.245560  1 C  py         
+     6     -0.234323  1 C  s                  5      0.214448  1 C  pz         
+    23      0.191277  5 H  s                  4      0.150315  1 C  py         
 
- Vector   22  Occ=0.000000D+00  E= 3.733647D-01
-              MO Center=  3.4D-01,  9.3D-01,  7.4D-01, r^2= 2.4D+00
+ Vector   22  Occ=0.000000D+00  E= 3.045125D-01
+              MO Center=  4.2D-01,  5.2D-01, -1.5D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.109704  3 H  s                  9     -1.342775  1 C  pz         
-     7     -0.776047  1 C  px                24     -0.709168  5 H  s          
-    22     -0.700401  4 H  s                  6     -0.562196  1 C  s          
-     5     -0.236993  1 C  pz                 8     -0.150062  1 C  py         
+    22      2.026460  4 H  s                  6     -1.327229  1 C  s          
+     9      0.803236  1 C  pz                 7     -0.740640  1 C  px         
+     3     -0.199227  1 C  px                 5      0.195751  1 C  pz         
 
- Vector   23  Occ=0.000000D+00  E= 7.431499D-01
-              MO Center=  3.2D-01, -1.7D+00,  1.7D-01, r^2= 2.3D+00
+ Vector   23  Occ=0.000000D+00  E= 7.239032D-01
+              MO Center=  9.8D-01, -2.4D+00,  1.2D+00, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.743798  6 Cl s                 34     -1.596853  6 Cl s          
-    26     -0.418357  6 Cl s                  6     -0.275239  1 C  s          
-    32     -0.276172  6 Cl py                36      0.265283  6 Cl py         
-     4     -0.206056  1 C  py         
+    30      1.812202  6 Cl s                 34     -1.669451  6 Cl s          
+    26     -0.433194  6 Cl s                  4     -0.176612  1 C  py         
 
- Vector   24  Occ=0.000000D+00  E= 8.552100D-01
-              MO Center=  2.4D-01, -1.0D+00,  1.8D-01, r^2= 3.0D+00
+ Vector   24  Occ=0.000000D+00  E= 8.319648D-01
+              MO Center=  7.6D-01, -2.0D+00,  8.9D-01, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.892468  6 Cl px                35     -0.808717  6 Cl px         
-    33     -0.643051  6 Cl pz                37      0.583072  6 Cl pz         
-     7     -0.503425  1 C  px                 9      0.377801  1 C  pz         
-    21      0.276437  4 H  s                 27     -0.260519  6 Cl px         
-    23     -0.243237  5 H  s                  3      0.225879  1 C  px         
+    32      0.822962  6 Cl py                36     -0.746371  6 Cl py         
+    33     -0.509347  6 Cl pz                37      0.461847  6 Cl pz         
+     4     -0.434983  1 C  py                31     -0.376178  6 Cl px         
+    35      0.341220  6 Cl px                 8      0.331005  1 C  py         
+    30     -0.320244  6 Cl s                  5      0.313785  1 C  pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.635936D-01
-              MO Center=  2.2D-01, -1.1D+00,  8.6D-02, r^2= 2.9D+00
+ Vector   25  Occ=0.000000D+00  E= 8.581661D-01
+              MO Center=  6.7D-01, -1.8D+00,  7.7D-01, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.920490  6 Cl pz                37     -0.843501  6 Cl pz         
-    31      0.648555  6 Cl px                 9     -0.637427  1 C  pz         
-    35     -0.594610  6 Cl px                 7     -0.435583  1 C  px         
-    20      0.318407  3 H  s                 29     -0.267996  6 Cl pz         
-    19      0.257958  3 H  s                  5      0.210736  1 C  pz         
+    31      0.776842  6 Cl px                33     -0.720668  6 Cl pz         
+    35     -0.718907  6 Cl px                37      0.667157  6 Cl pz         
+     7     -0.520810  1 C  px                 9      0.504201  1 C  pz         
+    21      0.323261  4 H  s                  3      0.320115  1 C  px         
+     5     -0.284825  1 C  pz                 6     -0.230187  1 C  s          
 
- Vector   26  Occ=0.000000D+00  E= 9.232026D-01
-              MO Center=  2.4D-01, -1.1D+00,  1.5D-01, r^2= 2.5D+00
+ Vector   26  Occ=0.000000D+00  E= 8.652764D-01
+              MO Center=  1.0D+00, -2.6D+00,  1.3D+00, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.140462  6 Cl py                36     -1.069326  6 Cl py         
-    28     -0.329158  6 Cl py                 4     -0.274922  1 C  py         
-     6     -0.216095  1 C  s                 30      0.214678  6 Cl s          
-    19      0.208384  3 H  s                 34     -0.193324  6 Cl s          
-    21      0.192360  4 H  s                 23      0.190331  5 H  s          
+    32      0.755087  6 Cl py                33      0.709646  6 Cl pz         
+    36     -0.701702  6 Cl py                31      0.687521  6 Cl px         
+    37     -0.659447  6 Cl pz                35     -0.638888  6 Cl px         
+    28     -0.219104  6 Cl py                29     -0.205921  6 Cl pz         
+    27     -0.199501  6 Cl px         
 
- Vector   27  Occ=0.000000D+00  E= 9.572065D-01
-              MO Center= -6.2D-02,  6.4D-01, -1.2D-01, r^2= 3.0D+00
+ Vector   27  Occ=0.000000D+00  E= 8.865963D-01
+              MO Center=  3.4D-02, -4.5D-01, -3.9D-02, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.112670  1 C  pz                 7      0.985735  1 C  px         
-     5     -0.538817  1 C  pz                 3     -0.521116  1 C  px         
-    19     -0.412902  3 H  s                 37     -0.390650  6 Cl pz         
-    33      0.372825  6 Cl pz                23      0.365589  5 H  s          
-    35     -0.359771  6 Cl px                31      0.347380  6 Cl px         
+     7      0.842862  1 C  px                 9     -0.838379  1 C  pz         
+    31      0.531293  6 Cl px                21     -0.522792  4 H  s          
+     3     -0.502265  1 C  px                35     -0.499767  6 Cl px         
+     5      0.473128  1 C  pz                33     -0.386507  6 Cl pz         
+     6      0.368674  1 C  s                 37      0.363024  6 Cl pz         
 
- Vector   28  Occ=0.000000D+00  E= 9.613713D-01
-              MO Center= -1.6D-02,  5.6D-01,  1.9D-01, r^2= 3.3D+00
+ Vector   28  Occ=0.000000D+00  E= 9.797208D-01
+              MO Center=  6.2D-02, -4.2D-01, -1.2D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9     -0.912781  1 C  pz                 7      0.896527  1 C  px         
-     3     -0.505335  1 C  px                 5      0.489426  1 C  pz         
-    21     -0.484618  4 H  s                 35     -0.450997  6 Cl px         
-    31      0.427405  6 Cl px                37      0.403987  6 Cl pz         
-    33     -0.384754  6 Cl pz                23      0.360616  5 H  s          
+     4      0.787689  1 C  py                 8     -0.740373  1 C  py         
+    32      0.523473  6 Cl py                36     -0.519700  6 Cl py         
+     3     -0.352254  1 C  px                33     -0.349554  6 Cl pz         
+    37      0.346872  6 Cl pz                 7      0.338354  1 C  px         
+     5     -0.322259  1 C  pz                 9      0.312388  1 C  pz         
 
 
  center of mass
  --------------
- x =   0.30829871 y =   0.28329950 z =   0.56389870
+ x =   1.41148512 y =   0.40094662 z =   2.31615128
 
  moments of inertia (a.u.)
  ------------------
-         868.182240101044          56.959679623848           0.916661326823
-          56.959679623848          37.415724829190         -89.510208894599
-           0.916661326823         -89.510208894599         855.716741288711
+        3057.988164469526          29.281417735914        -143.197891437857
+          29.281417735914         424.909388422052        -420.176005831485
+        -143.197891437857        -420.176005831485        2812.725980864805
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.31   1.99  0.41  1.45  1.09  1.37
-    2 F    9     9.52   1.98  0.44  2.43  1.56  3.10
-    3 H    1     0.71   0.50  0.22
-    4 H    1     0.75   0.48  0.28
-    5 H    1     0.75   0.48  0.28
-    6 Cl  17    17.95   2.00  1.96  5.91  1.05  2.94  0.99  3.11
+    1 C    6     6.19   1.99  0.43  1.08  1.32  1.37
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.52   0.15  0.37
+    4 H    1     0.67   0.49  0.18
+    5 H    1     0.63   0.20  0.42
+    6 Cl  17    17.99   2.00  1.96  5.91  1.04  2.93  1.00  3.16
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -170014,19 +111445,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -0.739028      0.000000     10.013347
-     1   0 1 0      1.217296      0.000000     11.200298
-     1   0 0 1     -1.016625      0.000000     18.592429
+     1   1 0 0     -4.495413      0.000000     45.645253
+     1   0 1 0     -3.136085      0.000000     13.641259
+     1   0 0 1     -8.671863      0.000000     73.962013
 
-     2   2 0 0    -20.162045      0.000000     12.223150
-     2   1 1 0      1.408976      0.000000    -25.034292
-     2   1 0 1     -0.211686      0.000000      5.407097
-     2   0 2 0    -41.049585      0.000000    411.664436
-     2   0 1 1     -2.458837      0.000000     47.256864
-     2   0 0 2    -20.750878      0.000000     25.400627
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -25.078693      0.000000    115.777437
+     2   1 1 0     -8.182225      0.000000      1.368041
+     2   1 0 1    -11.040489      0.000000    181.079746
+     2   0 2 0   -135.354606      0.000000   1314.020565
+     2   0 1 1    -35.553032      0.000000    224.301642
+     2   0 0 2    -46.225951      0.000000    345.622431
 
                               NWChem Gradients Module
                               -----------------------
@@ -170043,1377 +111471,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.170014   2.001801   0.078855   -0.001958  -0.056770  -0.016921
-   2 F       0.161645   5.016120   1.395245    0.023765   0.027236   0.047833
-   3 H       0.838122   1.810404   1.739305   -0.012226   0.044122  -0.010483
-   4 H       0.777264   1.795350  -1.729756   -0.000823  -0.015736  -0.013111
-   5 H      -2.126053   1.393064  -0.018050   -0.007708  -0.016132  -0.009460
-   6 Cl      0.593488  -2.997318   0.327682   -0.001049   0.017280   0.002143
+   1 C      -0.589004   0.816951  -1.232692    0.071317  -0.066014   0.011908
+   2 F       1.931682   9.853268   4.924218    0.000041   0.000122   0.000110
+   3 H       0.360552   3.757921   0.925390    0.021669   0.068409   0.034189
+   4 H       0.759337   0.985720  -2.723087   -0.018546   0.014723   0.007372
+   5 H      -3.358142  -0.070830  -2.817040   -0.075446  -0.015022  -0.055290
+   6 Cl      2.001905  -4.977216   2.450291    0.000965  -0.002218   0.001711
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.38   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.38   |
-                 ----------------------------------------
- neb: finished bead                     4
- neb: final energy  -595.68941363011879     
- neb: running bead                     5
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.14956628    1.62598796    0.02433002     2.000
-     2    0.38345746    5.14509618    1.80629838     1.720
-     3    0.79103569    2.04020024    1.71297984     1.300
-     4    0.78240048    1.74624346   -1.77101726     1.300
-     5   -2.15493498    1.34603872   -0.04107229     1.300
-     6    0.57138680   -2.83883288    0.31506275     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   153 )     153
-    2 (     25,   419 )     419
-    3 (      8,    85 )      85
-    4 (     12,   162 )     162
-    5 (     16,   147 )     147
-    6 (     28,   482 )     482
- number of -cosmo- surface points =      108
- molecular surface =     89.202 angstrom**2
- molecular volume  =     54.809 angstrom**3
- G(cav/disp)       =      1.306 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     372.7s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     372.7s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42386
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.913D+04 #integrals = 1.777D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6434360904  1.75D-02  6.02D-03    365.8
-                 2     -595.6434807495  1.26D-03  9.80D-04    365.9
-                 3     -595.6434817031  2.19D-04  1.73D-04    365.9
-                 4     -595.6434815700  3.98D-05  3.08D-05    366.0
-                 5     -595.6434816386  2.20D-06  9.69D-07    366.1
-                 6     -595.6434817167  8.22D-07  3.98D-07    366.2
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6434817167
- (electrostatic) solvation energy =       595.6434817167 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.643481716720
-      One-electron energy =  -1003.003610100464
-      Two-electron energy =    319.499498143156
- Nuclear repulsion energy =     81.356926777630
-             COSMO energy =      6.503703462958
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0083
-    2  -25.9001
-    3  -11.2503
-    4  -10.3977
-    5   -7.8609
-    6   -7.8598
-    7   -7.8598
-    8   -1.3134
-    9   -0.9971
-   10   -0.9239
-   11   -0.6339
-   12   -0.6133
-   13   -0.4325
-   14   -0.4160
-   15   -0.4101
-   16   -0.3887
-   17   -0.3886
-   18   -0.3481
-   19    0.1408
-   20    0.2971
-   21    0.3474
-   22    0.3927
-   23    0.7403
-   24    0.8318
-   25    0.8330
-   26    0.9233
-   27    0.9540
-   28    0.9632
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.313369D+00
-              MO Center=  2.0D-01,  2.7D+00,  9.4D-01, r^2= 4.1D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.813964  2 F  s                 10     -0.251354  2 F  s          
-    11      0.232721  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-9.971495D-01
-              MO Center=  1.8D-01, -7.4D-01,  1.1D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.467775  6 Cl s                 34      0.434362  6 Cl s          
-    26     -0.382993  6 Cl s                  6      0.327672  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.239063D-01
-              MO Center=  2.8D-02,  1.6D-01,  4.9D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.516738  1 C  s                 34     -0.350621  6 Cl s          
-    30     -0.311284  6 Cl s                 26      0.266567  6 Cl s          
-     2      0.197574  1 C  s                  1     -0.178384  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-6.339107D-01
-              MO Center=  2.8D-02,  1.0D+00,  2.4D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.345445  1 C  pz                 9      0.263030  1 C  pz         
-    19      0.247660  3 H  s                  3      0.199070  1 C  px         
-     7      0.152695  1 C  px         
-
- Vector   12  Occ=2.000000D+00  E=-6.133403D-01
-              MO Center= -1.9D-01,  8.4D-01, -1.9D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.346334  1 C  px                 7      0.257301  1 C  px         
-    21      0.230611  4 H  s                 23     -0.229161  5 H  s          
-     5     -0.206096  1 C  pz                22      0.166675  4 H  s          
-    24     -0.166237  5 H  s                  9     -0.153591  1 C  pz         
-
- Vector   13  Occ=2.000000D+00  E=-4.324661D-01
-              MO Center=  2.0D-01,  3.7D-01,  4.2D-01, r^2= 4.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.379649  6 Cl py                36      0.346577  6 Cl py         
-    17      0.252062  2 F  py                18      0.229832  2 F  pz         
-     8     -0.224697  1 C  py                13      0.209149  2 F  py         
-    14      0.190515  2 F  pz                28     -0.180564  6 Cl py         
-
- Vector   14  Occ=2.000000D+00  E=-4.159694D-01
-              MO Center=  2.0D-01,  2.7D+00,  9.4D-01, r^2= 6.4D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.536617  2 F  px                12      0.438730  2 F  px         
-    18     -0.320242  2 F  pz                14     -0.261787  2 F  pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.100541D-01
-              MO Center=  2.0D-01,  2.4D+00,  8.7D-01, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.415627  2 F  pz                14      0.340965  2 F  pz         
-    17     -0.305802  2 F  py                16      0.294480  2 F  px         
-    13     -0.252727  2 F  py                12      0.241898  2 F  px         
-    20      0.194509  3 H  s                  6     -0.182193  1 C  s          
-
- Vector   16  Occ=2.000000D+00  E=-3.886725D-01
-              MO Center=  3.0D-01, -1.3D+00,  1.9D-01, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.557613  6 Cl pz                33      0.552492  6 Cl pz         
-    29     -0.261766  6 Cl pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.885647D-01
-              MO Center=  3.0D-01, -1.4D+00,  1.8D-01, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.562767  6 Cl px                31      0.557855  6 Cl px         
-    27     -0.264285  6 Cl px         
-
- Vector   18  Occ=2.000000D+00  E=-3.481341D-01
-              MO Center=  2.4D-01,  8.4D-01,  6.0D-01, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.431465  2 F  py                36     -0.412055  6 Cl py         
-    32     -0.364370  6 Cl py                13      0.344146  2 F  py         
-    18      0.189907  2 F  pz                28      0.174464  6 Cl py         
-
- Vector   19  Occ=0.000000D+00  E= 1.407517D-01
-              MO Center= -2.6D-02,  7.7D-01,  9.0D-02, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.735647  1 C  py                 4      0.441567  1 C  py         
-    36      0.336205  6 Cl py                17      0.211884  2 F  py         
-    32      0.204280  6 Cl py                18      0.156581  2 F  pz         
-     6     -0.151643  1 C  s          
-
- Vector   20  Occ=0.000000D+00  E= 2.971049D-01
-              MO Center= -3.0D-01,  8.2D-01, -3.6D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.134311  1 C  s                 24     -1.285887  5 H  s          
-    22     -1.273823  4 H  s                 20     -0.536577  3 H  s          
-     9     -0.385351  1 C  pz                 7     -0.231518  1 C  px         
-     1     -0.158680  1 C  s          
-
- Vector   21  Occ=0.000000D+00  E= 3.473550D-01
-              MO Center= -3.5D-01,  8.2D-01, -4.8D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.535268  4 H  s                 24     -1.517715  5 H  s          
-     7     -1.221910  1 C  px                 9      0.733171  1 C  pz         
-     3     -0.260224  1 C  px                 8     -0.165216  1 C  py         
-     5      0.155987  1 C  pz         
-
- Vector   22  Occ=0.000000D+00  E= 3.927396D-01
-              MO Center=  3.9D-01,  1.0D+00,  8.5D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.215647  3 H  s                  9     -1.306681  1 C  pz         
-     7     -0.748227  1 C  px                 6     -0.705594  1 C  s          
-    24     -0.619137  5 H  s                 22     -0.596347  4 H  s          
-     8     -0.248528  1 C  py                 5     -0.214565  1 C  pz         
-    15     -0.178037  2 F  s                 17      0.150774  2 F  py         
-
- Vector   23  Occ=0.000000D+00  E= 7.402987D-01
-              MO Center=  3.5D-01, -1.8D+00,  1.9D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.733338  6 Cl s                 34     -1.613506  6 Cl s          
-    26     -0.409379  6 Cl s                 32     -0.377372  6 Cl py         
-    36      0.327268  6 Cl py                 6     -0.197925  1 C  s          
-     4     -0.150034  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.317793D-01
-              MO Center=  1.6D-01, -9.7D-01,  1.3D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.083892  6 Cl pz                37     -0.965051  6 Cl pz         
-     9     -0.693776  1 C  pz                29     -0.316872  6 Cl pz         
-     5      0.312404  1 C  pz                21     -0.265950  4 H  s          
-    19      0.248456  3 H  s                 22     -0.161038  4 H  s          
-    20      0.159625  3 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 8.330068D-01
-              MO Center=  2.7D-01, -9.4D-01,  1.2D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.068907  6 Cl px                35     -0.953112  6 Cl px         
-     7     -0.651777  1 C  px                27     -0.312378  6 Cl px         
-     3      0.307414  1 C  px                23     -0.299605  5 H  s          
-    32      0.186617  6 Cl py                36     -0.169394  6 Cl py         
-    24     -0.167345  5 H  s                 19      0.155013  3 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 9.232842D-01
-              MO Center=  1.6D-01, -8.3D-01,  6.4D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.229756  6 Cl py                32     -1.104400  6 Cl py         
-    34      0.633386  6 Cl s                 30     -0.546347  6 Cl s          
-     8      0.469617  1 C  py                21     -0.314733  4 H  s          
-    28      0.310100  6 Cl py                23     -0.304463  5 H  s          
-     9     -0.296311  1 C  pz                 7     -0.213775  1 C  px         
-
- Vector   27  Occ=0.000000D+00  E= 9.540243D-01
-              MO Center=  1.1D-01,  3.2D-01,  1.6D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.236018  1 C  px                 3     -0.639586  1 C  px         
-    35     -0.630244  6 Cl px                31      0.555561  6 Cl px         
-     9     -0.548316  1 C  pz                23      0.443310  5 H  s          
-    21     -0.391801  4 H  s                 37      0.290486  6 Cl pz         
-     5      0.286394  1 C  pz                33     -0.256756  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.631754D-01
-              MO Center= -7.7D-02,  1.9D-01, -5.0D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.316843  1 C  pz                 5     -0.660552  1 C  pz         
-    37     -0.623489  6 Cl pz                 7      0.598864  1 C  px         
-    33      0.546881  6 Cl pz                19     -0.441040  3 H  s          
-     3     -0.323755  1 C  px                35     -0.303255  6 Cl px         
-    31      0.271799  6 Cl px                20     -0.255304  3 H  s          
-
-
- center of mass
- --------------
- x =   0.36070027 y =   0.33573170 z =   0.65988923
-
- moments of inertia (a.u.)
- ------------------
-         859.325169677223          30.432412426286          -3.047563148772
-          30.432412426286          52.972675296034        -130.826370189999
-          -3.047563148772        -130.826370189999         829.213152638639
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.38   1.99  0.43  1.41  1.14  1.41
-    2 F    9     9.71   1.98  0.43  2.46  1.57  3.27
-    3 H    1     0.66   0.46  0.20
-    4 H    1     0.72   0.48  0.24
-    5 H    1     0.72   0.48  0.24
-    6 Cl  17    17.81   2.00  1.96  5.91  1.06  2.94  0.97  2.97
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.857559      0.000000     11.685796
-     1   0 1 0     -0.404431      0.000000     12.934117
-     1   0 0 1     -1.583716      0.000000     21.659623
-
-     2   2 0 0    -19.812071      0.000000     12.889419
-     2   1 1 0     -0.010535      0.000000    -11.198539
-     2   1 0 1     -0.625598      0.000000      9.330191
-     2   0 2 0    -44.880201      0.000000    400.137283
-     2   0 1 1     -5.873197      0.000000     69.021503
-     2   0 0 2    -21.813034      0.000000     37.127963
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.149566   1.625988   0.024330   -0.001620  -0.006996  -0.004642
-   2 F       0.383457   5.145096   1.806298    0.009569   0.004541   0.017775
-   3 H       0.791036   2.040200   1.712980   -0.005865   0.013071  -0.007219
-   4 H       0.782400   1.746243  -1.771017   -0.001151  -0.006610  -0.004892
-   5 H      -2.154935   1.346039  -0.041072   -0.002140  -0.007206  -0.004448
-   6 Cl      0.571387  -2.838833   0.315063    0.001207   0.003200   0.003427
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.39   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     5
- neb: final energy  -595.64348171672043     
- neb: running bead                     6
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.11944379    1.31866037    0.00382327     2.000
-     2    0.65533663    5.17112321    2.27429852     1.720
-     3    0.71997345    2.24944142    1.64262699     1.300
-     4    0.77053122    1.69975402   -1.78583292     1.300
-     5   -2.15232294    1.30785523   -0.06146955     1.300
-     6    0.54925690   -2.62810226    0.30834150     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     19,   153 )     153
-    2 (     26,   442 )     442
-    3 (      5,    48 )      48
-    4 (     11,   169 )     169
-    5 (     16,   163 )     163
-    6 (     28,   466 )     466
- number of -cosmo- surface points =      105
- molecular surface =     88.753 angstrom**2
- molecular volume  =     54.471 angstrom**3
- G(cav/disp)       =      1.304 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     373.8s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     373.8s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 105
-rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 105
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42386
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.916D+04 #integrals = 1.792D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6434905762  2.67D-02  8.13D-03    366.8
-                 2     -595.6435811137  2.23D-03  1.56D-03    366.9
-                 3     -595.6435840523  4.70D-04  3.58D-04    366.9
-                 4     -595.6435841155  9.99D-05  7.73D-05    367.0
-                 5     -595.6435842423  1.88D-05  1.31D-05    367.1
-                 6     -595.6435842853  8.31D-07  6.00D-07    367.2
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6435842853
- (electrostatic) solvation energy =       595.6435842853 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.643584285294
-      One-electron energy =  -1005.761936661367
-      Two-electron energy =    320.829857028767
- Nuclear repulsion energy =     82.832216103193
-             COSMO energy =      6.456279244114
-
-        Time for solution =      0.5s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0517
-    2  -25.8401
-    3  -11.2223
-    4  -10.4425
-    5   -7.9060
-    6   -7.9036
-    7   -7.9036
-    8   -1.2670
-    9   -1.0432
-   10   -0.9087
-   11   -0.5975
-   12   -0.5974
-   13   -0.4572
-   14   -0.4200
-   15   -0.4176
-   16   -0.3715
-   17   -0.3674
-   18   -0.3340
-   19    0.1516
-   20    0.3060
-   21    0.3486
-   22    0.4461
-   23    0.7349
-   24    0.8133
-   25    0.8172
-   26    0.8911
-   27    0.9623
-   28    0.9792
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.266976D+00
-              MO Center=  3.5D-01,  2.7D+00,  1.2D+00, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.819228  2 F  s                 10     -0.251819  2 F  s          
-    11      0.229994  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.043157D+00
-              MO Center=  2.0D-01, -8.9D-01,  1.1D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.509785  6 Cl s                 34      0.442155  6 Cl s          
-    26     -0.410700  6 Cl s                  6      0.286187  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.086879D-01
-              MO Center= -2.1D-02,  3.2D-01, -3.5D-03, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.576712  1 C  s                 34     -0.313091  6 Cl s          
-    30     -0.265319  6 Cl s                 26      0.224995  6 Cl s          
-     2      0.195088  1 C  s                  1     -0.188438  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-5.975000D-01
-              MO Center=  1.1D-01,  8.4D-01, -4.2D-02, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.375192  1 C  pz                 9      0.309067  1 C  pz         
-    21     -0.239121  4 H  s                 22     -0.178705  4 H  s          
-    19      0.172454  3 H  s          
-
- Vector   12  Occ=2.000000D+00  E=-5.973508D-01
-              MO Center= -2.3D-01,  7.7D-01,  1.1D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.369533  1 C  px                 7      0.295766  1 C  px         
-    23     -0.244897  5 H  s                 24     -0.183983  5 H  s          
-    19      0.159175  3 H  s          
-
- Vector   13  Occ=2.000000D+00  E=-4.571633D-01
-              MO Center=  2.1D-01, -6.4D-01,  2.0D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.474263  6 Cl py                36      0.409664  6 Cl py         
-    28     -0.225019  6 Cl py                 8     -0.207940  1 C  py         
-     4     -0.173973  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.200179D-01
-              MO Center=  2.9D-01, -1.2D+00,  2.0D-01, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.501335  6 Cl pz                37      0.475074  6 Cl pz         
-    31      0.274851  6 Cl px                35      0.260337  6 Cl px         
-    29     -0.234407  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.176286D-01
-              MO Center=  2.7D-01, -1.3D+00,  1.5D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.504375  6 Cl px                35      0.479052  6 Cl px         
-    33     -0.277387  6 Cl pz                37     -0.263488  6 Cl pz         
-    27     -0.235685  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.714700D-01
-              MO Center=  3.4D-01,  2.7D+00,  1.2D+00, r^2= 4.7D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.552591  2 F  px                12      0.442002  2 F  px         
-    18     -0.314494  2 F  pz                14     -0.251678  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.673756D-01
-              MO Center=  3.4D-01,  2.6D+00,  1.2D+00, r^2= 7.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.507173  2 F  pz                14      0.403408  2 F  pz         
-    16      0.315195  2 F  px                12      0.252079  2 F  px         
-    20      0.193884  3 H  s                 17     -0.189164  2 F  py         
-    13     -0.160431  2 F  py         
-
- Vector   18  Occ=2.000000D+00  E=-3.339870D-01
-              MO Center=  3.1D-01,  2.1D+00,  9.9D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.532106  2 F  py                13      0.427755  2 F  py         
-     6      0.269953  1 C  s                  9      0.209903  1 C  pz         
-    36     -0.209401  6 Cl py                18      0.198717  2 F  pz         
-    32     -0.174852  6 Cl py                20     -0.161952  3 H  s          
-    14      0.158040  2 F  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.516192D-01
-              MO Center=  3.2D-02,  1.6D-01,  5.1D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.816239  1 C  py                36      0.584454  6 Cl py         
-     6     -0.509444  1 C  s                  4      0.397174  1 C  py         
-    34      0.284820  6 Cl s                 32      0.279830  6 Cl py         
-    30      0.157950  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.060027D-01
-              MO Center= -3.5D-01,  8.0D-01, -4.4D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.037394  1 C  s                 24     -1.348276  5 H  s          
-    22     -1.332204  4 H  s                  9     -0.547226  1 C  pz         
-     7     -0.363492  1 C  px                20     -0.328583  3 H  s          
-     8      0.233505  1 C  py                30      0.151768  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.486079D-01
-              MO Center= -3.4D-01,  7.9D-01, -4.7D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.521783  4 H  s                 24     -1.506909  5 H  s          
-     7     -1.233504  1 C  px                 9      0.734701  1 C  pz         
-     3     -0.250879  1 C  px                 8     -0.167902  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.460568D-01
-              MO Center=  3.9D-01,  1.1D+00,  8.7D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.225873  3 H  s                  9     -1.167104  1 C  pz         
-     6     -0.932269  1 C  s                  7     -0.620671  1 C  px         
-     8     -0.508072  1 C  py                24     -0.393265  5 H  s          
-    22     -0.388227  4 H  s                 15     -0.348658  2 F  s          
-    17      0.313758  2 F  py                 5     -0.201289  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.348576D-01
-              MO Center=  3.5D-01, -1.7D+00,  1.9D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.703082  6 Cl s                 34     -1.652451  6 Cl s          
-    32     -0.483081  6 Cl py                26     -0.389984  6 Cl s          
-    36      0.351475  6 Cl py                 8     -0.161392  1 C  py         
-
- Vector   24  Occ=0.000000D+00  E= 8.133304D-01
-              MO Center=  2.5D-01, -1.1D+00,  1.7D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.007031  6 Cl pz                37     -0.907861  6 Cl pz         
-    31      0.485310  6 Cl px                35     -0.433413  6 Cl px         
-     9     -0.340213  1 C  pz                29     -0.292486  6 Cl pz         
-    19      0.259036  3 H  s                  5      0.226612  1 C  pz         
-    36     -0.209851  6 Cl py                32      0.195907  6 Cl py         
-
- Vector   25  Occ=0.000000D+00  E= 8.172445D-01
-              MO Center=  2.5D-01, -1.1D+00,  1.5D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.006183  6 Cl px                35     -0.910638  6 Cl px         
-    33     -0.512194  6 Cl pz                37      0.464448  6 Cl pz         
-     7     -0.358795  1 C  px                27     -0.291953  6 Cl px         
-    23     -0.225680  5 H  s                 21      0.216629  4 H  s          
-     3      0.210935  1 C  px                 9      0.186144  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.911172D-01
-              MO Center=  1.5D-01, -7.5D-01,  7.1D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.437211  6 Cl py                34      1.129459  6 Cl s          
-    32     -1.037175  6 Cl py                 8      0.869070  1 C  py         
-    30     -0.820250  6 Cl s                 28      0.285824  6 Cl py         
-     4     -0.266908  1 C  py                35     -0.262778  6 Cl px         
-     6     -0.235567  1 C  s                 21     -0.236435  4 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 9.623083D-01
-              MO Center=  9.1D-02,  3.5D-01,  1.6D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.272608  1 C  px                 3     -0.656747  1 C  px         
-     9     -0.654028  1 C  pz                35     -0.588737  6 Cl px         
-    23      0.472130  5 H  s                 21     -0.435466  4 H  s          
-    31      0.432143  6 Cl px                 5      0.335829  1 C  pz         
-    37      0.305674  6 Cl pz                33     -0.225108  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.792325D-01
-              MO Center= -9.0D-02,  2.2D-01, -1.1D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.305717  1 C  pz                 5     -0.701331  1 C  pz         
-     7      0.649941  1 C  px                37     -0.609698  6 Cl pz         
-    33      0.445056  6 Cl pz                19     -0.426046  3 H  s          
-     3     -0.372780  1 C  px                35     -0.321975  6 Cl px         
-    21      0.307306  4 H  s                 23      0.256157  5 H  s          
-
-
- center of mass
- --------------
- x =   0.42841856 y =   0.39807474 z =   0.78024956
-
- moments of inertia (a.u.)
- ------------------
-         834.752463795470          -0.363922450687         -11.109274044398
-          -0.363922450687          77.535946491206        -174.312747393323
-         -11.109274044398        -174.312747393323         781.229879185494
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.57   1.99  0.40  1.45  1.21  1.52
-    2 F    9     9.80   1.98  0.42  2.47  1.58  3.35
-    3 H    1     0.63   0.41  0.22
-    4 H    1     0.74   0.48  0.26
-    5 H    1     0.74   0.48  0.26
-    6 Cl  17    17.52   2.00  1.96  5.91  1.09  2.95  0.92  2.69
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -0.944257      0.000000     13.856916
-     1   0 1 0     -1.972128      0.000000     15.031383
-     1   0 0 1     -2.063295      0.000000     25.528756
-
-     2   2 0 0    -19.943905      0.000000     14.823983
-     2   1 1 0     -1.910466      0.000000      5.129172
-     2   1 0 1     -1.389253      0.000000     16.229148
-     2   0 2 0    -44.979224      0.000000    378.175129
-     2   0 1 1     -9.130441      0.000000     92.679473
-     2   0 0 2    -23.766270      0.000000     54.059459
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.119444   1.318660   0.003823   -0.002551   0.012554  -0.001945
-   2 F       0.655337   5.171123   2.274299   -0.001074   0.000135  -0.001523
-   3 H       0.719973   2.249441   1.642627    0.003347  -0.003588   0.004098
-   4 H       0.770531   1.699754  -1.785833    0.001301   0.001998  -0.002686
-   5 H      -2.152323   1.307855  -0.061470   -0.003115   0.000450  -0.000055
-   6 Cl      0.549257  -2.628102   0.308342    0.002093  -0.011550   0.002110
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.39   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
-                 ----------------------------------------
- neb: finished bead                     6
- neb: final energy  -595.64358428529363     
- neb: running bead                     7
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
- -lineq- algorithm             =   1
- -bem- low  level              =   2
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-    6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.11887590    1.25606421    0.00188043     2.000
-     2    1.03187880    5.00978193    2.84760040     1.720
-     3    0.69632304    2.32612994    1.61478637     1.300
-     4    0.74788475    1.67455434   -1.79187488     1.300
-     5   -2.15315445    1.29704480   -0.07147049     1.300
-     6    0.54198075   -2.49105486    0.34100622     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   168 )     168
-    2 (     28,   459 )     459
-    3 (      4,    14 )      14
-    4 (     11,   169 )     169
-    5 (     16,   162 )     162
-    6 (     28,   463 )     463
- number of -cosmo- surface points =      108
- molecular surface =     89.510 angstrom**2
- molecular volume  =     55.150 angstrom**3
- G(cav/disp)       =      1.308 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-
-  ao basis        = "ao basis"
-  functions       =    37
-  atoms           =     6
-  closed shells   =    18
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./neb-fch3cl.movecs
-  output vectors  = ./neb-fch3cl.movecs
-  use symmetry    = F
-  symmetry adapt  = F
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- C                           3-21g                   5        9   3s2p
- F                           3-21g                   5        9   3s2p
- H                           3-21g                   2        2   2s
- Cl                          3-21g                   7       13   4s3p
-
-
-
- Forming initial guess at     374.8s
-
-
- Loading old vectors from job with title :
-
-F-CH3-Cl- NEB calculations
-
-
- Starting SCF solution at     374.8s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-06
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-08
- ----------------------------------------------
-
-     COSMO solvation phase
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42386
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.920D+04 #integrals = 1.805D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -595.6492530914  1.63D-02  5.01D-03    367.8
-                 2     -595.6492838015  1.11D-03  8.94D-04    367.9
-                 3     -595.6492852672  2.32D-04  1.89D-04    368.0
-                 4     -595.6492855087  4.59D-05  3.72D-05    368.1
-                 5     -595.6492850915  8.15D-06  5.25D-06    368.1
-                 6     -595.6492851977  1.60D-06  1.04D-06    368.2
-                 7     -595.6492852275  3.07D-07  1.43D-07    368.3
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6492852275
- (electrostatic) solvation energy =       595.6492852275 (******** kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -595.649285227467
-      One-electron energy =  -1007.293833161682
-      Two-electron energy =    321.525290554817
- Nuclear repulsion energy =     83.631893950028
-             COSMO energy =      6.487363429369
-
-        Time for solution =      0.6s
-
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1 -104.0654
-    2  -25.8334
-    3  -11.2090
-    4  -10.4573
-    5   -7.9210
-    6   -7.9181
-    7   -7.9181
-    8   -1.2608
-    9   -1.0646
-   10   -0.9017
-   11   -0.5922
-   12   -0.5876
-   13   -0.4735
-   14   -0.4290
-   15   -0.4256
-   16   -0.3663
-   17   -0.3650
-   18   -0.3331
-   19    0.1654
-   20    0.3101
-   21    0.3490
-   22    0.4832
-   23    0.7335
-   24    0.8108
-   25    0.8143
-   26    0.8746
-   27    0.9624
-   28    0.9865
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    8  Occ=2.000000D+00  E=-1.260838D+00
-              MO Center=  5.4D-01,  2.6D+00,  1.5D+00, r^2= 4.0D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.818827  2 F  s                 10     -0.251964  2 F  s          
-    11      0.230105  2 F  s          
-
- Vector    9  Occ=2.000000D+00  E=-1.064555D+00
-              MO Center=  2.0D-01, -8.4D-01,  1.3D-01, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.513694  6 Cl s                 34      0.429626  6 Cl s          
-    26     -0.411207  6 Cl s                  6      0.292039  1 C  s          
-
- Vector   10  Occ=2.000000D+00  E=-9.016999D-01
-              MO Center= -2.6D-02,  3.1D-01, -9.1D-03, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.592244  1 C  s                 34     -0.317961  6 Cl s          
-    30     -0.267965  6 Cl s                 26      0.224697  6 Cl s          
-     1     -0.187799  1 C  s                  2      0.186734  1 C  s          
-
- Vector   11  Occ=2.000000D+00  E=-5.922126D-01
-              MO Center= -1.6D-01,  6.0D-01, -2.0D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.320542  1 C  px                 7      0.255063  1 C  px         
-    21      0.221405  4 H  s                 23     -0.214700  5 H  s          
-     5     -0.201765  1 C  pz                22      0.172919  4 H  s          
-    24     -0.168547  5 H  s                  9     -0.161963  1 C  pz         
-
- Vector   12  Occ=2.000000D+00  E=-5.875934D-01
-              MO Center=  7.6D-02,  8.7D-01,  3.0D-01, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.309741  1 C  pz                 9      0.277439  1 C  pz         
-    19      0.226715  3 H  s                  3      0.183205  1 C  px         
-     7      0.162384  1 C  px         
-
- Vector   13  Occ=2.000000D+00  E=-4.735287D-01
-              MO Center=  2.0D-01, -6.9D-01,  1.7D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.483063  6 Cl py                36      0.392336  6 Cl py         
-    28     -0.228311  6 Cl py                 8     -0.217211  1 C  py         
-     4     -0.198268  1 C  py         
-
- Vector   14  Occ=2.000000D+00  E=-4.289853D-01
-              MO Center=  2.9D-01, -1.1D+00,  2.4D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.497467  6 Cl pz                37      0.461786  6 Cl pz         
-    31      0.278534  6 Cl px                35      0.258275  6 Cl px         
-    29     -0.231447  6 Cl pz         
-
- Vector   15  Occ=2.000000D+00  E=-4.256276D-01
-              MO Center=  2.6D-01, -1.2D+00,  1.5D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.502253  6 Cl px                35      0.468186  6 Cl px         
-    33     -0.283580  6 Cl pz                37     -0.264346  6 Cl pz         
-    27     -0.233512  6 Cl px         
-
- Vector   16  Occ=2.000000D+00  E=-3.663421D-01
-              MO Center=  5.4D-01,  2.6D+00,  1.5D+00, r^2= 4.5D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.585199  2 F  px                12      0.466676  2 F  px         
-    18     -0.260590  2 F  pz                14     -0.208589  2 F  pz         
-
- Vector   17  Occ=2.000000D+00  E=-3.649512D-01
-              MO Center=  5.4D-01,  2.6D+00,  1.5D+00, r^2= 5.5D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.512718  2 F  pz                14      0.405419  2 F  pz         
-    17     -0.286205  2 F  py                16      0.249911  2 F  px         
-    13     -0.235266  2 F  py                12      0.198066  2 F  px         
-
- Vector   18  Occ=2.000000D+00  E=-3.330639D-01
-              MO Center=  4.6D-01,  2.1D+00,  1.2D+00, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.494293  2 F  py                13      0.402124  2 F  py         
-     6      0.317677  1 C  s                 18      0.258074  2 F  pz         
-     9      0.242967  1 C  pz                20     -0.237573  3 H  s          
-    14      0.209412  2 F  pz                 5      0.156237  1 C  pz         
-
- Vector   19  Occ=0.000000D+00  E= 1.654474D-01
-              MO Center=  5.1D-02,  9.0D-03,  5.6D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.868757  1 C  py                36      0.702383  6 Cl py         
-     6     -0.668590  1 C  s                 34      0.396293  6 Cl s          
-     4      0.365289  1 C  py                32      0.295836  6 Cl py         
-    30      0.156939  6 Cl s          
-
- Vector   20  Occ=0.000000D+00  E= 3.101433D-01
-              MO Center= -3.7D-01,  7.7D-01, -4.6D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.981435  1 C  s                 24     -1.373401  5 H  s          
-    22     -1.350884  4 H  s                  9     -0.620897  1 C  pz         
-     7     -0.416410  1 C  px                 8      0.268980  1 C  py         
-    20     -0.225226  3 H  s                 30      0.168354  6 Cl s          
-
- Vector   21  Occ=0.000000D+00  E= 3.489952D-01
-              MO Center= -3.4D-01,  7.7D-01, -4.7D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.519983  4 H  s                 24     -1.497056  5 H  s          
-     7     -1.234107  1 C  px                 9      0.740984  1 C  pz         
-     3     -0.246260  1 C  px                 8     -0.164650  1 C  py         
-
- Vector   22  Occ=0.000000D+00  E= 4.832058D-01
-              MO Center=  3.7D-01,  1.1D+00,  8.4D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.220644  3 H  s                  9     -1.111337  1 C  pz         
-     6     -0.993422  1 C  s                  8     -0.600684  1 C  py         
-     7     -0.579835  1 C  px                15     -0.403403  2 F  s          
-    17      0.343754  2 F  py                24     -0.305328  5 H  s          
-    22     -0.303039  4 H  s                  5     -0.197728  1 C  pz         
-
- Vector   23  Occ=0.000000D+00  E= 7.335385D-01
-              MO Center=  3.5D-01, -1.7D+00,  2.1D-01, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.697989  6 Cl s                 34     -1.692513  6 Cl s          
-    32     -0.505817  6 Cl py                26     -0.382827  6 Cl s          
-    36      0.327009  6 Cl py                 8     -0.230472  1 C  py         
-    28      0.152873  6 Cl py         
-
- Vector   24  Occ=0.000000D+00  E= 8.108351D-01
-              MO Center=  2.7D-01, -1.1D+00,  2.1D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.011474  6 Cl pz                37     -0.925389  6 Cl pz         
-    31      0.509270  6 Cl px                35     -0.459341  6 Cl px         
-    29     -0.292464  6 Cl pz                36     -0.285188  6 Cl py         
-    32      0.251579  6 Cl py                19      0.238721  3 H  s          
-     9     -0.226313  1 C  pz                 5      0.186244  1 C  pz         
-
- Vector   25  Occ=0.000000D+00  E= 8.143091D-01
-              MO Center=  2.5D-01, -1.1D+00,  1.6D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.015117  6 Cl px                35     -0.931311  6 Cl px         
-    33     -0.545520  6 Cl pz                37      0.501368  6 Cl pz         
-    27     -0.293326  6 Cl px                 7     -0.271622  1 C  px         
-    23     -0.202967  5 H  s                 21      0.198657  4 H  s          
-     3      0.174872  1 C  px                29      0.157626  6 Cl pz         
-
- Vector   26  Occ=0.000000D+00  E= 8.745629D-01
-              MO Center=  1.6D-01, -7.7D-01,  8.9D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.509176  6 Cl py                34      1.289473  6 Cl s          
-    32     -1.013808  6 Cl py                 8      0.967408  1 C  py         
-    30     -0.876142  6 Cl s                  6     -0.324995  1 C  s          
-    35     -0.321863  6 Cl px                 4     -0.295342  1 C  py         
-    28      0.279852  6 Cl py                31      0.235137  6 Cl px         
-
- Vector   27  Occ=0.000000D+00  E= 9.623548D-01
-              MO Center=  6.9D-02,  4.0D-01,  1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.258768  1 C  px                 9     -0.707373  1 C  pz         
-     3     -0.654490  1 C  px                35     -0.556713  6 Cl px         
-    23      0.479438  5 H  s                 21     -0.461715  4 H  s          
-    31      0.368396  6 Cl px                 5      0.366462  1 C  pz         
-    37      0.316327  6 Cl pz                33     -0.210223  6 Cl pz         
-
- Vector   28  Occ=0.000000D+00  E= 9.865465D-01
-              MO Center= -1.0D-01,  3.1D-01, -1.3D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.291239  1 C  pz                 5     -0.711645  1 C  pz         
-     7      0.708182  1 C  px                37     -0.561996  6 Cl pz         
-     3     -0.411894  1 C  px                19     -0.401980  3 H  s          
-    33      0.367061  6 Cl pz                21      0.328295  4 H  s          
-    35     -0.313852  6 Cl px                23      0.306446  5 H  s          
-
-
- center of mass
- --------------
- x =   0.52783160 y =   0.41281595 z =   0.95370077
-
- moments of inertia (a.u.)
- ------------------
-         812.204300541886         -34.255732704551         -27.492932766524
-         -34.255732704551         118.413921863085        -214.858230697973
-         -27.492932766524        -214.858230697973         728.138204618295
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 C    6     6.68   1.99  0.38  1.49  1.24  1.58
-    2 F    9     9.81   1.98  0.42  2.47  1.57  3.36
-    3 H    1     0.63   0.40  0.23
-    4 H    1     0.74   0.47  0.27
-    5 H    1     0.74   0.47  0.27
-    6 Cl  17    17.40   2.00  1.96  5.91  1.10  2.97  0.91  2.57
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     35.000000
-
-     1   1 0 0     -1.200153      0.000000     17.078380
-     1   0 1 0     -2.329720      0.000000     15.574219
-     1   0 0 1     -2.554144      0.000000     31.188233
-
-     2   2 0 0    -20.462022      0.000000     20.341658
-     2   1 1 0     -3.618866      0.000000     22.757105
-     2   1 0 1     -2.639418      0.000000     29.524169
-     2   0 2 0    -42.988813      0.000000    350.735780
-     2   0 1 1    -11.412654      0.000000    114.628887
-     2   0 0 2    -26.332652      0.000000     80.779781
-
-
- Parallel integral file used       6 records with       0 large values
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-                            F-CH3-Cl- NEB calculations
-
-
-  wavefunction    =   RHF     
-
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -0.118876   1.256064   0.001880   -0.001333   0.005150  -0.000946
-   2 F       1.031879   5.009782   2.847600   -0.001118   0.002973  -0.002206
-   3 H       0.696323   2.326130   1.614786    0.002895  -0.003859   0.003560
-   4 H       0.747885   1.674554  -1.791875    0.001488   0.002169  -0.000881
-   5 H      -2.153154   1.297045  -0.071470   -0.001984   0.000940   0.001114
-   6 Cl      0.541981  -2.491055   0.341006    0.000052  -0.007372  -0.000641
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.08   |       0.40   |
-                 ----------------------------------------
-                 |  WALL  |       0.08   |       0.41   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     7
- neb: final energy  -595.64928522746709     
+ neb: final energy  -595.25441407524863     
  neb: running bead                     8
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.57838448    0.78500118   -1.24399609     2.000
+     2    2.33492622   11.09572693    5.73729130     1.720
+     3    0.49674664    4.18318590    1.20391813     1.300
+     4    0.70729137    1.03197140   -2.82404571     1.300
+     5   -3.69209389   -0.18660716   -3.35756819     1.300
+     6    2.39265863   -5.89887739    3.12216859     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     27,     0 )       0
+    2 (     32,     0 )       0
+    3 (     27,     0 )       0
+    4 (     14,     0 )       0
+    5 (     24,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      156
+ molecular surface =    162.056 angstrom**2
+ molecular volume  =     96.942 angstrom**3
+ G(cav/disp)       =      1.670 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -171422,31 +111541,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.12095249    1.26192336    0.00173588     2.000
-     2    1.42126597    4.77262754    3.42280286     1.720
-     3    0.69329806    2.33242381    1.61235391     1.300
-     4    0.73888719    1.67598926   -1.79393055     1.300
-     5   -2.15227698    1.29823709   -0.08271075     1.300
-     6    0.56966999   -2.39847426    0.39983823     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     21,   184 )     184
-    2 (     29,   473 )     473
-    3 (      1,     1 )       1
-    4 (     11,   169 )     169
-    5 (     16,   161 )     161
-    6 (     28,   461 )     461
- number of -cosmo- surface points =      106
- molecular surface =     90.950 angstrom**2
- molecular volume  =     56.140 angstrom**3
- G(cav/disp)       =      1.315 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -171482,7 +111576,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at     375.9s
+ Forming initial guess at     374.3s
 
 
  Loading old vectors from job with title :
@@ -171490,7 +111584,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     375.9s
+ Starting SCF solution at     374.3s
 
 
 
@@ -171503,290 +111597,272 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 108 long, buffer is 106
-rtdb_seq_get: "cosmo:qrawe" is 108 long, buffer is 106
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42386
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.864D+04 #integrals = 1.800D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6523150835  7.11D-03  2.87D-03    368.9
-                 2     -595.6523210964  3.25D-04  2.53D-04    369.0
-                 3     -595.6523215275  6.27D-05  4.98D-05    369.1
-                 4     -595.6523216861  7.12D-06  5.55D-06    369.1
-                 5     -595.6523215406  2.79D-06  1.71D-06    369.2
-                 6     -595.6523216529  7.58D-07  3.24D-07    369.3
+                 1     -595.1619724872  2.94D-02  8.92D-03    374.3
+                 2     -595.1621672344  9.54D-04  7.02D-04    374.5
+                 3     -595.1621676772  1.87D-04  1.40D-04    374.8
+                 4     -595.1621677058  9.24D-05  4.94D-05    375.1
+                 5     -595.1621677115  3.92D-05  3.31D-05    375.4
+                 6     -595.1621677099  1.52D-05  1.19D-05    375.6
+                 7     -595.1621677283  7.15D-06  4.25D-06    375.9
+                 8     -595.1621676980  3.30D-06  2.84D-06    376.0
+                 9     -595.1621677230  1.27D-06  1.04D-06    376.2
+                10     -595.1621677225  6.06D-07  3.74D-07    376.4
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6523216529
- (electrostatic) solvation energy =       595.6523216529 (******** kcal/mol)
+                 sol phase energy =      -595.1621677225
+ (electrostatic) solvation energy =       595.1621677225 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.652321652876
-      One-electron energy =  -1007.127005359617
-      Two-electron energy =    321.417178826349
- Nuclear repulsion energy =     83.577936873209
-             COSMO energy =      6.479568007183
+         Total SCF energy =   -595.162167722502
+      One-electron energy =   -918.524187166184
+      Two-electron energy =    278.376061592720
+ Nuclear repulsion energy =     38.875715703541
+             COSMO energy =      6.110242147419
 
-        Time for solution =      0.5s
+        Time for solution =      2.1s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0712
-    2  -25.8246
-    3  -11.2094
-    4  -10.4637
-    5   -7.9275
-    6   -7.9243
-    7   -7.9243
-    8   -1.2506
-    9   -1.0754
-   10   -0.9024
-   11   -0.5945
-   12   -0.5888
-   13   -0.4805
-   14   -0.4318
-   15   -0.4291
-   16   -0.3584
-   17   -0.3579
-   18   -0.3320
-   19    0.1692
-   20    0.3110
-   21    0.3475
-   22    0.4896
-   23    0.7325
-   24    0.8101
-   25    0.8124
-   26    0.8684
-   27    0.9589
-   28    0.9857
+    1 -103.9779
+    2  -25.7449
+    3  -11.3627
+    4  -10.3674
+    5   -7.8303
+    6   -7.8303
+    7   -7.8303
+    8   -1.1930
+    9   -0.9462
+   10   -0.8897
+   11   -0.5081
+   12   -0.3945
+   13   -0.3683
+   14   -0.3683
+   15   -0.3683
+   16   -0.3019
+   17   -0.3019
+   18   -0.3019
+   19   -0.0900
+   20    0.0382
+   21    0.0543
+   22    0.3038
+   23    0.7296
+   24    0.8590
+   25    0.8665
+   26    0.8668
+   27    0.9028
+   28    0.9505
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.250600D+00
-              MO Center=  7.5D-01,  2.5D+00,  1.8D+00, r^2= 3.9D-01
+ Vector    8  Occ=2.000000D+00  E=-1.193000D+00
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 3.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.820946  2 F  s                 10     -0.252387  2 F  s          
-    11      0.230307  2 F  s          
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.075409D+00
-              MO Center=  2.0D-01, -7.8D-01,  1.5D-01, r^2= 1.3D+00
+ Vector    9  Occ=2.000000D+00  E=-9.462038D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 8.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.511975  6 Cl s                 34      0.419728  6 Cl s          
-    26     -0.408554  6 Cl s                  6      0.302498  1 C  s          
+    34      0.565230  6 Cl s                 30      0.554653  6 Cl s          
+    26     -0.465345  6 Cl s          
 
- Vector   10  Occ=2.000000D+00  E=-9.023506D-01
-              MO Center= -1.9D-02,  2.9D-01, -9.0D-04, r^2= 2.0D+00
+ Vector   10  Occ=2.000000D+00  E=-8.897297D-01
+              MO Center= -5.4D-02,  4.7D-01, -9.9D-01, r^2= 8.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.595125  1 C  s                 34     -0.325664  6 Cl s          
-    30     -0.275759  6 Cl s                 26      0.229778  6 Cl s          
-     1     -0.186768  1 C  s                  2      0.183519  1 C  s          
+     6      0.600388  1 C  s                  2      0.240576  1 C  s          
+    21      0.229448  4 H  s                  1     -0.205024  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-5.944722D-01
-              MO Center= -1.6D-01,  5.8D-01, -1.9D-01, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-5.080954D-01
+              MO Center= -4.5D-01,  4.5D-01, -6.1D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.323663  1 C  px                 7      0.260817  1 C  px         
-    21      0.216107  4 H  s                 23     -0.215427  5 H  s          
-     5     -0.192213  1 C  pz                22      0.166755  4 H  s          
-    24     -0.166797  5 H  s                  9     -0.155373  1 C  pz         
+     6      0.462661  1 C  s                  5      0.302142  1 C  pz         
+     3     -0.271628  1 C  px                 9      0.250961  1 C  pz         
+     7     -0.233985  1 C  px                21     -0.218110  4 H  s          
+    22     -0.201243  4 H  s          
 
- Vector   12  Occ=2.000000D+00  E=-5.887720D-01
-              MO Center=  8.5D-02,  7.9D-01,  2.8D-01, r^2= 1.7D+00
+ Vector   12  Occ=2.000000D+00  E=-3.944623D-01
+              MO Center= -6.6D-01,  5.9D-01, -7.3D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.316792  1 C  pz                 9      0.286218  1 C  pz         
-    19      0.226460  3 H  s                  3      0.175083  1 C  px         
-     7      0.157137  1 C  px         
+    24      0.340079  5 H  s                  9     -0.274492  1 C  pz         
+    20     -0.261012  3 H  s                  7     -0.247996  1 C  px         
+     8     -0.210283  1 C  py                 5     -0.205624  1 C  pz         
+     3     -0.182554  1 C  px                23      0.167393  5 H  s          
+     4     -0.151707  1 C  py         
 
- Vector   13  Occ=2.000000D+00  E=-4.804664D-01
-              MO Center=  2.0D-01, -6.9D-01,  1.7D-01, r^2= 2.3D+00
+ Vector   13  Occ=2.000000D+00  E=-3.683272D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.485311  6 Cl py                36      0.382257  6 Cl py         
-    28     -0.228911  6 Cl py                 8     -0.226808  1 C  py         
-     4     -0.214122  1 C  py         
+    35      0.475968  6 Cl px                31      0.451354  6 Cl px         
+    37     -0.332626  6 Cl pz                33     -0.315443  6 Cl pz         
+    27     -0.215967  6 Cl px                29      0.150933  6 Cl pz         
 
- Vector   14  Occ=2.000000D+00  E=-4.317790D-01
-              MO Center=  3.1D-01, -1.0D+00,  2.8D-01, r^2= 2.1D+00
+ Vector   14  Occ=2.000000D+00  E=-3.683163D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.498454  6 Cl pz                37      0.459314  6 Cl pz         
-    31      0.275307  6 Cl px                35      0.253443  6 Cl px         
-    29     -0.231366  6 Cl pz         
+    37      0.418188  6 Cl pz                33      0.396524  6 Cl pz         
+    35      0.317248  6 Cl px                31      0.300822  6 Cl px         
+    36      0.252679  6 Cl py                32      0.239736  6 Cl py         
+    29     -0.189735  6 Cl pz         
 
- Vector   15  Occ=2.000000D+00  E=-4.290967D-01
-              MO Center=  2.6D-01, -1.1D+00,  1.8D-01, r^2= 1.5D+00
+ Vector   15  Occ=2.000000D+00  E=-3.682882D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.502159  6 Cl px                35      0.464530  6 Cl px         
-    33     -0.284088  6 Cl pz                37     -0.262816  6 Cl pz         
-    27     -0.232967  6 Cl px         
+    36      0.522648  6 Cl py                32      0.495285  6 Cl py         
+    28     -0.237023  6 Cl py                37     -0.232160  6 Cl pz         
+    33     -0.219896  6 Cl pz         
 
- Vector   16  Occ=2.000000D+00  E=-3.583962D-01
-              MO Center=  7.5D-01,  2.5D+00,  1.8D+00, r^2= 4.3D-01
+ Vector   16  Occ=2.000000D+00  E=-3.018906D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.590656  2 F  px                12      0.470253  2 F  px         
-    18     -0.254376  2 F  pz                14     -0.203102  2 F  pz         
+    17      0.493836  2 F  py                18      0.385756  2 F  pz         
+    13      0.381296  2 F  py                14      0.297846  2 F  pz         
+    16      0.181089  2 F  px         
 
- Vector   17  Occ=2.000000D+00  E=-3.579495D-01
-              MO Center=  7.5D-01,  2.5D+00,  1.8D+00, r^2= 4.6D-01
+ Vector   17  Occ=2.000000D+00  E=-3.018833D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.454521  2 F  pz                17     -0.404616  2 F  py         
-    14      0.359559  2 F  pz                13     -0.325302  2 F  py         
-    16      0.205643  2 F  px                12      0.162690  2 F  px         
+    18      0.523937  2 F  pz                14      0.404544  2 F  pz         
+    17     -0.340940  2 F  py                13     -0.263247  2 F  py         
+    16     -0.186335  2 F  px         
 
- Vector   18  Occ=2.000000D+00  E=-3.320109D-01
-              MO Center=  6.4D-01,  2.1D+00,  1.5D+00, r^2= 1.8D+00
+ Vector   18  Occ=2.000000D+00  E=-3.018831D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.436675  2 F  py                13      0.357760  2 F  py         
-    18      0.338562  2 F  pz                 6      0.325228  1 C  s          
-    20     -0.285785  3 H  s                 14      0.277728  2 F  pz         
-     9      0.237495  1 C  pz         
+    16      0.598295  2 F  px                12      0.461957  2 F  px         
+    17     -0.255654  2 F  py                13     -0.197396  2 F  py         
 
- Vector   19  Occ=0.000000D+00  E= 1.691703D-01
-              MO Center=  6.3D-02, -2.7D-02,  6.9D-02, r^2= 2.5D+00
+ Vector   19  Occ=0.000000D+00  E=-8.998480D-02
+              MO Center= -3.7D-01,  1.3D+00, -1.4D-01, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.884119  1 C  py                 6     -0.751268  1 C  s          
-    36      0.750306  6 Cl py                34      0.448628  6 Cl s          
-     4      0.350091  1 C  py                32      0.300493  6 Cl py         
-    30      0.153174  6 Cl s          
+    20      0.594688  3 H  s                 24      0.399226  5 H  s          
+     6     -0.321763  1 C  s                 19      0.251196  3 H  s          
+    23      0.150537  5 H  s          
 
- Vector   20  Occ=0.000000D+00  E= 3.110137D-01
-              MO Center= -3.7D-01,  7.7D-01, -4.7D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 3.815512D-02
+              MO Center= -2.4D-01,  6.2D-01, -5.1D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.957791  1 C  s                 24     -1.380741  5 H  s          
-    22     -1.360806  4 H  s                  9     -0.652189  1 C  pz         
-     7     -0.431782  1 C  px                 8      0.264571  1 C  py         
-    20     -0.175861  3 H  s                 30      0.175642  6 Cl s          
+     8      0.658612  1 C  py                 4      0.400511  1 C  py         
+    20     -0.330864  3 H  s                  7     -0.181751  1 C  px         
 
- Vector   21  Occ=0.000000D+00  E= 3.475163D-01
-              MO Center= -3.4D-01,  7.7D-01, -4.7D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 5.428468D-02
+              MO Center= -9.5D-01,  3.5D-01, -1.0D+00, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.519088  4 H  s                 24     -1.499809  5 H  s          
-     7     -1.237518  1 C  px                 9      0.740091  1 C  pz         
-     3     -0.244802  1 C  px                 8     -0.165440  1 C  py         
+    24      0.647083  5 H  s                  7      0.466361  1 C  px         
+     9      0.361396  1 C  pz                 3      0.299355  1 C  px         
+    20     -0.273506  3 H  s                  5      0.225790  1 C  pz         
+    23      0.193790  5 H  s          
 
- Vector   22  Occ=0.000000D+00  E= 4.895676D-01
-              MO Center=  3.6D-01,  1.2D+00,  8.2D-01, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 3.038249D-01
+              MO Center=  3.8D-01,  5.5D-01, -1.5D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.156343  3 H  s                  9     -1.094834  1 C  pz         
-     6     -0.978871  1 C  s                  8     -0.581963  1 C  py         
-     7     -0.573013  1 C  px                15     -0.365109  2 F  s          
-    24     -0.291613  5 H  s                 17      0.289530  2 F  py         
-    22     -0.288785  4 H  s                  5     -0.201480  1 C  pz         
+    22      1.968526  4 H  s                  6     -1.279976  1 C  s          
+     9      0.824143  1 C  pz                 7     -0.670746  1 C  px         
+     5      0.214389  1 C  pz                 3     -0.187446  1 C  px         
 
- Vector   23  Occ=0.000000D+00  E= 7.324950D-01
-              MO Center=  3.7D-01, -1.6D+00,  2.5D-01, r^2= 2.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.295806D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34     -1.709059  6 Cl s                 30      1.694950  6 Cl s          
-    32     -0.510307  6 Cl py                26     -0.379867  6 Cl s          
-    36      0.313972  6 Cl py                 8     -0.257599  1 C  py         
-    28      0.154416  6 Cl py         
+    30      1.858106  6 Cl s                 34     -1.713572  6 Cl s          
+    26     -0.443614  6 Cl s          
 
- Vector   24  Occ=0.000000D+00  E= 8.100950D-01
-              MO Center=  2.9D-01, -1.1D+00,  2.4D-01, r^2= 2.3D+00
+ Vector   24  Occ=0.000000D+00  E= 8.590272D-01
+              MO Center=  1.1D+00, -2.8D+00,  1.4D+00, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.027295  6 Cl pz                37     -0.944975  6 Cl pz         
-    31      0.482590  6 Cl px                35     -0.437080  6 Cl px         
-    36     -0.316543  6 Cl py                29     -0.296479  6 Cl pz         
-    32      0.282826  6 Cl py                19      0.227496  3 H  s          
-     9     -0.205691  1 C  pz                 5      0.168955  1 C  pz         
+    32      0.929414  6 Cl py                36     -0.859904  6 Cl py         
+    33     -0.574629  6 Cl pz                37      0.531639  6 Cl pz         
+    31     -0.447022  6 Cl px                35      0.413602  6 Cl px         
+    28     -0.270070  6 Cl py                 4     -0.263677  1 C  py         
+     9     -0.224611  1 C  pz                 8      0.213647  1 C  py         
 
- Vector   25  Occ=0.000000D+00  E= 8.124241D-01
-              MO Center=  2.7D-01, -1.1D+00,  1.9D-01, r^2= 2.3D+00
+ Vector   25  Occ=0.000000D+00  E= 8.665482D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.031826  6 Cl px                35     -0.951328  6 Cl px         
-    33     -0.524596  6 Cl pz                37      0.484662  6 Cl pz         
-    27     -0.297680  6 Cl px                 7     -0.250741  1 C  px         
-    23     -0.198580  5 H  s                 21      0.189717  4 H  s          
-     3      0.166168  1 C  px                29      0.151341  6 Cl pz         
+    31      0.938661  6 Cl px                35     -0.871975  6 Cl px         
+    33     -0.815513  6 Cl pz                37      0.757573  6 Cl pz         
+    27     -0.272410  6 Cl px                29      0.236672  6 Cl pz         
 
- Vector   26  Occ=0.000000D+00  E= 8.684188D-01
-              MO Center=  1.8D-01, -7.6D-01,  1.2D-01, r^2= 2.9D+00
+ Vector   26  Occ=0.000000D+00  E= 8.667805D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.524571  6 Cl py                34      1.338519  6 Cl s          
-    32     -1.001552  6 Cl py                 8      0.994887  1 C  py         
-    30     -0.886115  6 Cl s                 35     -0.354439  6 Cl px         
-     6     -0.346187  1 C  s                  4     -0.299644  1 C  py         
-    28      0.277152  6 Cl py                37     -0.259302  6 Cl pz         
+    32      0.768610  6 Cl py                33      0.724972  6 Cl pz         
+    36     -0.714087  6 Cl py                37     -0.673543  6 Cl pz         
+    31      0.664888  6 Cl px                35     -0.617721  6 Cl px         
+    28     -0.223051  6 Cl py                29     -0.210388  6 Cl pz         
+    27     -0.192951  6 Cl px         
 
- Vector   27  Occ=0.000000D+00  E= 9.588553D-01
-              MO Center=  6.1D-02,  4.2D-01,  1.6D-01, r^2= 2.6D+00
+ Vector   27  Occ=0.000000D+00  E= 9.027801D-01
+              MO Center= -3.4D-01,  3.1D-01, -5.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.255044  1 C  px                 9     -0.726081  1 C  pz         
-     3     -0.652771  1 C  px                35     -0.549036  6 Cl px         
-    23      0.479312  5 H  s                 21     -0.469182  4 H  s          
-     5      0.376633  1 C  pz                31      0.348363  6 Cl px         
-    37      0.321377  6 Cl pz                33     -0.205006  6 Cl pz         
+     9     -0.989485  1 C  pz                 7      0.919017  1 C  px         
+    21     -0.596205  4 H  s                  3     -0.586261  1 C  px         
+     5      0.573984  1 C  pz                 6      0.409190  1 C  s          
+    22     -0.274347  4 H  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.857287D-01
-              MO Center= -1.1D-01,  3.5D-01, -1.3D-01, r^2= 2.4D+00
+ Vector   28  Occ=0.000000D+00  E= 9.504888D-01
+              MO Center= -1.5D-01,  7.1D-02, -4.6D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.311108  1 C  pz                 7      0.741287  1 C  px         
-     5     -0.718326  1 C  pz                37     -0.540272  6 Cl pz         
-     3     -0.422988  1 C  px                19     -0.400019  3 H  s          
-    33      0.333333  6 Cl pz                21      0.327906  4 H  s          
-    23      0.318580  5 H  s                 35     -0.303714  6 Cl px         
+     4      0.906939  1 C  py                 8     -0.784460  1 C  py         
+     3     -0.444467  1 C  px                 7      0.420674  1 C  px         
+     5     -0.284664  1 C  pz                32      0.279574  6 Cl py         
+    36     -0.270242  6 Cl py                 9      0.234991  1 C  pz         
+    33     -0.193529  6 Cl pz                37      0.187045  6 Cl pz         
 
 
  center of mass
  --------------
- x =   0.64857019 y =   0.39558442 z =   1.14166268
+ x =   1.71878530 y =   0.27557346 z =   2.87333407
 
  moments of inertia (a.u.)
  ------------------
-         796.351175203838         -61.619737087145         -49.270350756132
-         -61.619737087145         170.699208045828        -246.338365152969
-         -49.270350756132        -246.338365152969         678.818366942525
+        4012.767947489518          35.947161313488        -194.729247864277
+          35.947161313488         554.533259663392        -501.819243580897
+        -194.729247864277        -501.819243580897        3695.152014901473
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.71   1.99  0.37  1.50  1.25  1.60
-    2 F    9     9.81   1.98  0.42  2.47  1.57  3.36
-    3 H    1     0.65   0.40  0.24
-    4 H    1     0.74   0.47  0.27
-    5 H    1     0.74   0.47  0.27
-    6 Cl  17    17.35   2.00  1.96  5.91  1.10  2.97  0.90  2.51
+    1 C    6     6.18   1.99  0.45  1.03  1.38  1.33
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.43   0.11  0.32
+    4 H    1     0.70   0.49  0.22
+    5 H    1     0.70   0.18  0.52
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -171795,19 +111871,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -1.540126      0.000000     21.029977
-     1   0 1 0     -2.392621      0.000000     15.057776
-     1   0 0 1     -3.112931      0.000000     37.348604
+     1   1 0 0     -5.102604      0.000000     55.731170
+     1   0 1 0     -2.777730      0.000000      9.319184
+     1   0 0 1     -9.978928      0.000000     92.270815
 
-     2   2 0 0    -21.246301      0.000000     29.443569
-     2   1 1 0     -5.108552      0.000000     36.966268
-     2   1 0 1     -4.331121      0.000000     47.623695
-     2   0 2 0    -40.948730      0.000000    322.286566
-     2   0 1 1    -13.369496      0.000000    131.378689
-     2   0 0 2    -29.486657      0.000000    113.982746
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -28.482137      0.000000    162.774532
+     2   1 1 0    -10.249453      0.000000     -5.996000
+     2   1 0 1    -16.811251      0.000000    262.874313
+     2   0 2 0   -168.211217      0.000000   1721.877423
+     2   0 1 1    -42.950140      0.000000    256.730027
+     2   0 0 2    -57.696714      0.000000    491.946602
 
                               NWChem Gradients Module
                               -----------------------
@@ -171824,42 +111897,68 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.120952   1.261923   0.001736   -0.000308   0.000352  -0.000484
-   2 F       1.421266   4.772628   3.422803   -0.000140   0.005896   0.000724
-   3 H       0.693298   2.332424   1.612354    0.001488  -0.003511   0.001303
-   4 H       0.738887   1.675989  -1.793931    0.000901   0.001086  -0.000311
-   5 H      -2.152277   1.298237  -0.082711   -0.000830   0.000170   0.000790
-   6 Cl      0.569670  -2.398474   0.399838   -0.001110  -0.003993  -0.002022
+   1 C      -0.578384   0.785001  -1.243996    0.056501  -0.045371   0.023933
+   2 F       2.334926  11.095727   5.737291    0.000027   0.000062   0.000067
+   3 H       0.496747   4.183186   1.203918    0.012862   0.048735   0.023710
+   4 H       0.707291   1.031971  -2.824046   -0.008495   0.008983   0.000198
+   5 H      -3.692094  -0.186607  -3.357568   -0.060921  -0.012103  -0.048236
+   6 Cl      2.392659  -5.898877   3.122169    0.000026  -0.000305   0.000328
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.08   |       0.39   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.08   |       0.39   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     8
- neb: final energy  -595.65232165287580     
+ neb: final energy  -595.16216772250232     
  neb: running bead                     9
+ in cosmo_initialize ...
 
  solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
+ solvname_short: unkn    
+ solvname_long:  unknown                            
  dielec:       78.4000
- dielecinf:     1.7769
 
           ---------------
           -cosmo- solvent
           ---------------
- Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps+1/2)    =   0.98099
- surface charge correction     = scale
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.56191977    0.75350584   -1.25080702     2.000
+     2    2.69622818   12.54060592    6.47211689     1.720
+     3    0.62232632    4.69482902    1.47221919     1.300
+     4    0.65391163    1.06903812   -2.93529460     1.300
+     5   -4.01439558   -0.35121312   -3.87216327     1.300
+     6    2.62968159   -6.81712349    3.47360259     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     29,     0 )       0
+    4 (     15,     0 )       0
+    5 (     27,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      161
+ molecular surface =    168.425 angstrom**2
+ molecular volume  =    100.332 angstrom**3
+ G(cav/disp)       =      1.702 kcal/mol
  -lineq- algorithm             =   1
  -bem- low  level              =   2
- -bem- high level              =   4
  -bem- from -octahedral-
- solvent radius (ang.)         =   0.500
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
  atomic radii = 
  --------------
     1  6.000  2.000
@@ -171868,31 +111967,6 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     4  1.000  1.300
     5  1.000  1.300
     6 17.000  2.050
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.12390622    1.28470681    0.00217737     2.000
-     2    1.80714983    4.51158791    4.00729926     1.720
-     3    0.68796414    2.32383406    1.60712933     1.300
-     4    0.72989531    1.67979426   -1.79926637     1.300
-     5   -2.15369400    1.30576048   -0.09201293     1.300
-     6    0.62854209   -2.31207356    0.49332665     2.050
- number of segments per atom =         32
- number of   points per atom =        640
- atom (   nspa,  nppa )
- ----------------------
-    1 (     20,   191 )     191
-    2 (     29,   491 )     491
-    3 (      0,     0 )       0
-    4 (     11,   168 )     168
-    5 (     16,   157 )     157
-    6 (     28,   458 )     458
- number of -cosmo- surface points =      104
- molecular surface =     92.099 angstrom**2
- molecular volume  =     56.851 angstrom**3
- G(cav/disp)       =      1.320 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -171928,7 +112002,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
- Forming initial guess at     376.9s
+ Forming initial guess at     376.6s
 
 
  Loading old vectors from job with title :
@@ -171936,7 +112010,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 F-CH3-Cl- NEB calculations
 
 
- Starting SCF solution at     376.9s
+ Starting SCF solution at     376.6s
 
 
 
@@ -171949,290 +112023,278 @@ F-CH3-Cl- NEB calculations
  ----------------------------------------------
 
      COSMO solvation phase
-rtdb_seq_get: "cosmo:qrawn" is 106 long, buffer is 104
-rtdb_seq_get: "cosmo:qrawe" is 106 long, buffer is 104
-
- Integral file          = ./neb-fch3cl.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   =  42386
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 2.819D+04 #integrals = 1.777D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -595.6527331913  3.92D-03  1.65D-03    369.9
-                 2     -595.6527352581  1.02D-04  4.48D-05    370.0
-                 3     -595.6527354401  1.20D-05  5.52D-06    370.0
-                 4     -595.6527355055  2.37D-06  1.85D-06    370.1
-                 5     -595.6527355974  5.93D-07  3.28D-07    370.2
+                 1     -595.0936528899  1.76D-02  7.89D-03    376.6
+                 2     -595.0937174152  1.12D-03  9.31D-04    376.8
+                 3     -595.0937192596  9.32D-04  7.23D-04    377.2
+                 4     -595.0937197185  5.19D-04  3.70D-04    377.5
+                 5     -595.0937201667  2.72D-04  2.04D-04    377.9
+                 6     -595.0937202177  9.58D-05  7.26D-05    378.3
+                 7     -595.0937202298  6.05D-05  5.01D-05    378.6
+                 8     -595.0937202324  2.60D-05  2.40D-05    378.9
+                 9     -595.0937202361  2.03D-05  1.30D-05    379.2
+                10     -595.0937202325  1.10D-05  8.95D-06    379.4
+                11     -595.0937202213  8.60D-06  5.17D-06    379.7
+                12     -595.0937202353  4.88D-06  3.49D-06    379.9
+                13     -595.0937202458  3.98D-06  2.01D-06    380.1
+                14     -595.0937202407  2.31D-06  1.40D-06    380.3
+                15     -595.0937202325  1.30D-06  1.08D-06    380.4
+                16     -595.0937202235  8.11D-07  4.70D-07    380.6
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =         0.0000000000
-                 sol phase energy =      -595.6527355974
- (electrostatic) solvation energy =       595.6527355974 (******** kcal/mol)
+                 sol phase energy =      -595.0937202235
+ (electrostatic) solvation energy =       595.0937202235 (******** kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -595.652735597367
-      One-electron energy =  -1005.985643702682
-      Two-electron energy =    320.821990113126
- Nuclear repulsion energy =     83.034775416626
-             COSMO energy =      6.476142575563
+         Total SCF energy =   -595.093720223454
+      One-electron energy =   -910.268956956351
+      Two-electron energy =    274.325018111112
+ Nuclear repulsion energy =     34.773663763176
+             COSMO energy =      6.076554858609
 
-        Time for solution =      0.4s
+        Time for solution =      4.1s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.0759
-    2  -25.8137
-    3  -11.2168
-    4  -10.4687
-    5   -7.9325
-    6   -7.9292
-    7   -7.9291
-    8   -1.2386
-    9   -1.0840
-   10   -0.9073
-   11   -0.5997
-   12   -0.5964
-   13   -0.4860
-   14   -0.4338
-   15   -0.4324
-   16   -0.3487
-   17   -0.3486
-   18   -0.3296
-   19    0.1682
-   20    0.3097
-   21    0.3441
-   22    0.4667
-   23    0.7307
-   24    0.8093
-   25    0.8099
-   26    0.8643
-   27    0.9538
-   28    0.9789
+    1 -103.9778
+    2  -25.7453
+    3  -11.3568
+    4  -10.3674
+    5   -7.8303
+    6   -7.8303
+    7   -7.8303
+    8   -1.1934
+    9   -0.9463
+   10   -0.8778
+   11   -0.4987
+   12   -0.3684
+   13   -0.3684
+   14   -0.3684
+   15   -0.3427
+   16   -0.3023
+   17   -0.3023
+   18   -0.3023
+   19   -0.1111
+   20    0.0168
+   21    0.0372
+   22    0.2950
+   23    0.7300
+   24    0.8657
+   25    0.8667
+   26    0.8667
+   27    0.9183
+   28    0.9229
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    8  Occ=2.000000D+00  E=-1.238601D+00
-              MO Center=  9.5D-01,  2.4D+00,  2.1D+00, r^2= 3.8D-01
+ Vector    8  Occ=2.000000D+00  E=-1.193420D+00
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 3.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.825792  2 F  s                 10     -0.253013  2 F  s          
-    11      0.230092  2 F  s          
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
 
- Vector    9  Occ=2.000000D+00  E=-1.083977D+00
-              MO Center=  2.2D-01, -7.2D-01,  1.8D-01, r^2= 1.3D+00
+ Vector    9  Occ=2.000000D+00  E=-9.462838D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 8.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.508522  6 Cl s                 34      0.410123  6 Cl s          
-    26     -0.404759  6 Cl s                  6      0.313722  1 C  s          
+    34      0.565311  6 Cl s                 30      0.554588  6 Cl s          
+    26     -0.465337  6 Cl s          
 
- Vector   10  Occ=2.000000D+00  E=-9.072513D-01
-              MO Center= -4.6D-03,  2.8D-01,  1.9D-02, r^2= 2.0D+00
+ Vector   10  Occ=2.000000D+00  E=-8.778348D-01
+              MO Center= -5.2D-02,  4.7D-01, -1.0D+00, r^2= 8.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.591687  1 C  s                 34     -0.333875  6 Cl s          
-    30     -0.285274  6 Cl s                 26      0.236605  6 Cl s          
-     1     -0.185425  1 C  s                  2      0.182335  1 C  s          
+     6      0.600564  1 C  s                  2      0.246560  1 C  s          
+    21      0.226353  4 H  s                  1     -0.205957  1 C  s          
 
- Vector   11  Occ=2.000000D+00  E=-5.996504D-01
-              MO Center= -1.5D-01,  5.9D-01, -1.8D-01, r^2= 1.4D+00
+ Vector   11  Occ=2.000000D+00  E=-4.987279D-01
+              MO Center= -3.8D-01,  4.2D-01, -5.7D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.317665  1 C  px                 7      0.257878  1 C  px         
-    21      0.219124  4 H  s                 23     -0.209586  5 H  s          
-     5     -0.205406  1 C  pz                 9     -0.168543  1 C  pz         
-    22      0.164369  4 H  s                 24     -0.158113  5 H  s          
+     6      0.500158  1 C  s                  5      0.344230  1 C  pz         
+     9      0.293016  1 C  pz                 3     -0.233013  1 C  px         
+    21     -0.217647  4 H  s                 22     -0.214374  4 H  s          
+     7     -0.195420  1 C  px         
 
- Vector   12  Occ=2.000000D+00  E=-5.963578D-01
-              MO Center=  5.6D-02,  7.4D-01,  2.5D-01, r^2= 1.6D+00
+ Vector   12  Occ=2.000000D+00  E=-3.684404D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.314809  1 C  pz                 9      0.281033  1 C  pz         
-    19      0.230198  3 H  s                  3      0.190948  1 C  px         
-     7      0.168793  1 C  px         
+    36      0.492182  6 Cl py                32      0.466477  6 Cl py         
+    37     -0.302745  6 Cl pz                33     -0.286934  6 Cl pz         
+    28     -0.223229  6 Cl py         
 
- Vector   13  Occ=2.000000D+00  E=-4.859855D-01
-              MO Center=  2.2D-01, -6.7D-01,  2.0D-01, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.684228D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.480754  6 Cl py                36      0.369705  6 Cl py         
-     8     -0.237049  1 C  py                 4     -0.226511  1 C  py         
-    28     -0.226469  6 Cl py         
+    35      0.406009  6 Cl px                31      0.384880  6 Cl px         
+    37     -0.380788  6 Cl pz                33     -0.360979  6 Cl pz         
+    27     -0.184174  6 Cl px                29      0.172736  6 Cl pz         
+    36     -0.172264  6 Cl py                32     -0.163294  6 Cl py         
 
- Vector   14  Occ=2.000000D+00  E=-4.337910D-01
-              MO Center=  3.3D-01, -1.0D+00,  3.1D-01, r^2= 1.9D+00
+ Vector   14  Occ=2.000000D+00  E=-3.684206D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.495578  6 Cl pz                37      0.454477  6 Cl pz         
-    31      0.277609  6 Cl px                35      0.254548  6 Cl px         
-    29     -0.229621  6 Cl pz         
+    35      0.411136  6 Cl px                31      0.389747  6 Cl px         
+    37      0.320737  6 Cl pz                33      0.304049  6 Cl pz         
+    36      0.260013  6 Cl py                32      0.246495  6 Cl py         
+    27     -0.186502  6 Cl px         
 
- Vector   15  Occ=2.000000D+00  E=-4.323670D-01
-              MO Center=  2.9D-01, -1.1D+00,  2.2D-01, r^2= 1.5D+00
+ Vector   15  Occ=2.000000D+00  E=-3.426825D-01
+              MO Center= -1.1D+00,  3.2D-01, -1.2D+00, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.498471  6 Cl px                35      0.458247  6 Cl px         
-    33     -0.292351  6 Cl pz                37     -0.268734  6 Cl pz         
-    27     -0.230907  6 Cl px         
+    24      0.489224  5 H  s                  7     -0.271437  1 C  px         
+     9     -0.245460  1 C  pz                20     -0.196381  3 H  s          
+     3     -0.189311  1 C  px                23      0.190227  5 H  s          
+     8     -0.172244  1 C  py                 5     -0.170483  1 C  pz         
 
- Vector   16  Occ=2.000000D+00  E=-3.487210D-01
-              MO Center=  9.6D-01,  2.4D+00,  2.1D+00, r^2= 4.3D-01
+ Vector   16  Occ=2.000000D+00  E=-3.023116D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.589720  2 F  px                12      0.468572  2 F  px         
-    18     -0.258842  2 F  pz                14     -0.205873  2 F  pz         
+    17      0.514640  2 F  py                13      0.397359  2 F  py         
+    18      0.369104  2 F  pz                14      0.284989  2 F  pz         
+    16      0.156154  2 F  px         
 
- Vector   17  Occ=2.000000D+00  E=-3.485984D-01
-              MO Center=  9.6D-01,  2.4D+00,  2.1D+00, r^2= 4.3D-01
+ Vector   17  Occ=2.000000D+00  E=-3.023032D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.498231  2 F  py                13      0.396657  2 F  py         
-    18     -0.378490  2 F  pz                14     -0.300017  2 F  pz         
-    16     -0.152735  2 F  px         
+    18      0.486788  2 F  pz                14      0.375859  2 F  pz         
+    16     -0.362356  2 F  px                12     -0.279783  2 F  px         
+    17     -0.239181  2 F  py                13     -0.184677  2 F  py         
 
- Vector   18  Occ=2.000000D+00  E=-3.296266D-01
-              MO Center=  8.6D-01,  2.2D+00,  1.9D+00, r^2= 1.3D+00
+ Vector   18  Occ=2.000000D+00  E=-3.023030D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.412367  2 F  pz                17      0.369197  2 F  py         
-    14      0.336978  2 F  pz                20     -0.319547  3 H  s          
-     6      0.311067  1 C  s                 13      0.301280  2 F  py         
-     9      0.213404  1 C  pz                16      0.191059  2 F  px         
-    12      0.156193  2 F  px         
+    16      0.519409  2 F  px                12      0.401047  2 F  px         
+    17     -0.321578  2 F  py                13     -0.248298  2 F  py         
+    18      0.228632  2 F  pz                14      0.176532  2 F  pz         
 
- Vector   19  Occ=0.000000D+00  E= 1.681696D-01
-              MO Center=  7.8D-02, -3.3D-02,  9.0D-02, r^2= 2.6D+00
+ Vector   19  Occ=0.000000D+00  E=-1.111231D-01
+              MO Center= -1.1D-01,  1.9D+00,  2.3D-01, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8     -0.883840  1 C  py                 6      0.804407  1 C  s          
-    36     -0.771495  6 Cl py                34     -0.477720  6 Cl s          
-     4     -0.341616  1 C  py                32     -0.303070  6 Cl py         
-     7      0.163248  1 C  px                35      0.160545  6 Cl px         
+    20      0.654005  3 H  s                 24      0.329238  5 H  s          
+    19      0.302119  3 H  s                  6     -0.174347  1 C  s          
 
- Vector   20  Occ=0.000000D+00  E= 3.097255D-01
-              MO Center= -3.7D-01,  7.8D-01, -4.8D-01, r^2= 2.9D+00
+ Vector   20  Occ=0.000000D+00  E= 1.676441D-02
+              MO Center= -8.8D-01,  4.0D-01, -1.0D+00, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.956257  1 C  s                 24     -1.377939  5 H  s          
-    22     -1.362207  4 H  s                  9     -0.653804  1 C  pz         
-     7     -0.429659  1 C  px                 8      0.259757  1 C  py         
-    30      0.178913  6 Cl s                 20     -0.176828  3 H  s          
+    24      0.543763  5 H  s                  7      0.377583  1 C  px         
+     9      0.302092  1 C  pz                 8      0.281026  1 C  py         
+    20     -0.267480  3 H  s                  3      0.263261  1 C  px         
+     5      0.206775  1 C  pz                 4      0.192217  1 C  py         
+    23      0.173133  5 H  s          
 
- Vector   21  Occ=0.000000D+00  E= 3.440919D-01
-              MO Center= -3.5D-01,  7.7D-01, -4.8D-01, r^2= 2.7D+00
+ Vector   21  Occ=0.000000D+00  E= 3.716782D-02
+              MO Center= -3.1D-01,  4.3D-01, -6.5D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.515318  4 H  s                 24     -1.501492  5 H  s          
-     7     -1.237827  1 C  px                 9      0.737422  1 C  pz         
-     3     -0.244222  1 C  px                 8     -0.162560  1 C  py         
+     8      0.606791  1 C  py                 4      0.364560  1 C  py         
+     7     -0.329159  1 C  px                 3     -0.202452  1 C  px         
 
- Vector   22  Occ=0.000000D+00  E= 4.667430D-01
-              MO Center=  3.5D-01,  1.2D+00,  8.1D-01, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 2.949981D-01
+              MO Center=  3.3D-01,  5.6D-01, -1.5D+00, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.072302  3 H  s                  9     -1.089923  1 C  pz         
-     6     -0.929463  1 C  s                  7     -0.572016  1 C  px         
-     8     -0.541420  1 C  py                22     -0.316048  4 H  s          
-    24     -0.314133  5 H  s                 15     -0.275699  2 F  s          
-    18      0.214096  2 F  pz                 5     -0.209170  1 C  pz         
+    22      1.884666  4 H  s                  6     -1.203568  1 C  s          
+     9      0.828543  1 C  pz                 7     -0.601787  1 C  px         
+     5      0.233888  1 C  pz                 3     -0.176689  1 C  px         
+     8     -0.161640  1 C  py         
 
- Vector   23  Occ=0.000000D+00  E= 7.306707D-01
-              MO Center=  4.1D-01, -1.6D+00,  3.1D-01, r^2= 2.0D+00
+ Vector   23  Occ=0.000000D+00  E= 7.299556D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34     -1.718975  6 Cl s                 30      1.695527  6 Cl s          
-    32     -0.506008  6 Cl py                26     -0.378944  6 Cl s          
-    36      0.303628  6 Cl py                 8     -0.264922  1 C  py         
-    28      0.153169  6 Cl py         
+    30      1.861650  6 Cl s                 34     -1.716950  6 Cl s          
+    26     -0.444426  6 Cl s          
 
- Vector   24  Occ=0.000000D+00  E= 8.093207D-01
-              MO Center=  3.1D-01, -1.0D+00,  2.7D-01, r^2= 2.3D+00
+ Vector   24  Occ=0.000000D+00  E= 8.657107D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.965726  6 Cl pz                37     -0.891078  6 Cl pz         
-    31      0.585808  6 Cl px                35     -0.534972  6 Cl px         
-    36     -0.341600  6 Cl py                32      0.322757  6 Cl py         
-    29     -0.278366  6 Cl pz                19      0.218362  3 H  s          
-     9     -0.194829  1 C  pz                27     -0.168951  6 Cl px         
+    32      0.993880  6 Cl py                36     -0.922871  6 Cl py         
+    33     -0.598573  6 Cl pz                37      0.555807  6 Cl pz         
+    31     -0.436383  6 Cl px                35      0.405207  6 Cl px         
+    28     -0.288476  6 Cl py                29      0.173737  6 Cl pz         
 
- Vector   25  Occ=0.000000D+00  E= 8.098873D-01
-              MO Center=  2.9D-01, -1.0D+00,  2.4D-01, r^2= 2.3D+00
+ Vector   25  Occ=0.000000D+00  E= 8.666846D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.973944  6 Cl px                35     -0.900085  6 Cl px         
-    33     -0.631478  6 Cl pz                37      0.583849  6 Cl pz         
-    27     -0.280780  6 Cl px                 7     -0.237223  1 C  px         
-    21      0.198895  4 H  s                 23     -0.190279  5 H  s          
-    29      0.182041  6 Cl pz                 3      0.157827  1 C  px         
+    31      0.912847  6 Cl px                33     -0.845032  6 Cl pz         
+    35     -0.848031  6 Cl px                37      0.785031  6 Cl pz         
+    27     -0.264916  6 Cl px                29      0.245236  6 Cl pz         
 
- Vector   26  Occ=0.000000D+00  E= 8.643433D-01
-              MO Center=  2.1D-01, -7.3D-01,  1.7D-01, r^2= 2.9D+00
+ Vector   26  Occ=0.000000D+00  E= 8.666980D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.524982  6 Cl py                34      1.354124  6 Cl s          
-     8      1.000059  1 C  py                32     -0.994389  6 Cl py         
-    30     -0.882863  6 Cl s                 35     -0.376278  6 Cl px         
-     6     -0.357426  1 C  s                  4     -0.303113  1 C  py         
-    37     -0.295719  6 Cl pz                28      0.275777  6 Cl py         
+    32      0.738550  6 Cl py                31      0.729482  6 Cl px         
+    33      0.693968  6 Cl pz                36     -0.686115  6 Cl py         
+    35     -0.677691  6 Cl px                37     -0.644698  6 Cl pz         
+    28     -0.214333  6 Cl py                27     -0.211701  6 Cl px         
+    29     -0.201395  6 Cl pz         
 
- Vector   27  Occ=0.000000D+00  E= 9.537758D-01
-              MO Center=  6.7D-02,  4.4D-01,  1.7D-01, r^2= 2.6D+00
+ Vector   27  Occ=0.000000D+00  E= 9.183494D-01
+              MO Center= -4.2D-01,  3.9D-01, -4.5D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.259627  1 C  px                 9     -0.725413  1 C  pz         
-     3     -0.654794  1 C  px                35     -0.556344  6 Cl px         
-    23      0.476296  5 H  s                 21     -0.468255  4 H  s          
-     5      0.376169  1 C  pz                31      0.348229  6 Cl px         
-    37      0.321664  6 Cl pz                33     -0.201361  6 Cl pz         
+     9      1.079054  1 C  pz                 7     -0.787062  1 C  px         
+     5     -0.707490  1 C  pz                21      0.528582  4 H  s          
+     3      0.519214  1 C  px                 6     -0.327098  1 C  s          
+    22      0.269590  4 H  s          
 
- Vector   28  Occ=0.000000D+00  E= 9.788905D-01
-              MO Center= -1.0D-01,  3.7D-01, -1.2D-01, r^2= 2.4D+00
+ Vector   28  Occ=0.000000D+00  E= 9.229075D-01
+              MO Center= -7.6D-02,  1.1D+00, -2.3D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.352454  1 C  pz                 7      0.749037  1 C  px         
-     5     -0.717392  1 C  pz                37     -0.533818  6 Cl pz         
-    19     -0.439150  3 H  s                  3     -0.407727  1 C  px         
-    33      0.317761  6 Cl pz                21      0.314006  4 H  s          
-    23      0.302631  5 H  s                 35     -0.290921  6 Cl px         
+     4      0.854936  1 C  py                 8     -0.724058  1 C  py         
+    19      0.667674  3 H  s                 20     -0.457978  3 H  s          
+     7     -0.227814  1 C  px                21      0.200235  4 H  s          
+     5      0.182242  1 C  pz                 3      0.153335  1 C  px         
 
 
  center of mass
  --------------
- x =   0.78392976 y =   0.37149652 z =   1.34979151
+ x =   1.93762773 y =   0.20816649 z =   3.24740872
 
  moments of inertia (a.u.)
  ------------------
-         787.695629247940         -82.088676124404         -75.410709683469
-         -82.088676124404         233.107455420049        -269.627168179308
-         -75.410709683469        -269.627168179308         633.257462713980
+        5175.186353172020          12.339781435925        -239.930705758329
+          12.339781435925         676.703834765742        -661.155898807856
+        -239.930705758329        -661.155898807856        4782.006622517120
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.71   1.99  0.37  1.51  1.24  1.60
-    2 F    9     9.83   1.98  0.42  2.47  1.58  3.38
-    3 H    1     0.68   0.42  0.26
-    4 H    1     0.73   0.47  0.26
-    5 H    1     0.73   0.47  0.26
-    6 Cl  17    17.31   2.00  1.96  5.91  1.10  2.97  0.89  2.47
+    1 C    6     6.10   1.99  0.48  0.98  1.41  1.24
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.21   0.05  0.16
+    4 H    1     0.72   0.48  0.25
+    5 H    1     0.96   0.21  0.75
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -172241,19 +112303,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     35.000000
 
-     1   1 0 0     -1.935046      0.000000     25.470292
-     1   0 1 0     -2.403429      0.000000     14.316670
-     1   0 0 1     -3.759542      0.000000     44.181161
+     1   1 0 0     -4.640697      0.000000     62.860964
+     1   0 1 0     -1.861671      0.000000      6.908043
+     1   0 0 1     -9.912842      0.000000    104.460215
 
-     2   2 0 0    -22.304614      0.000000     41.844779
-     2   1 1 0     -6.469769      0.000000     47.730514
-     2   1 0 1     -6.515928      0.000000     70.436334
-     2   0 2 0    -39.025482      0.000000    293.896213
-     2   0 1 1    -15.231501      0.000000    143.932160
-     2   0 0 2    -33.443009      0.000000    154.492055
-
-
- Parallel integral file used       6 records with       0 large values
+     2   2 0 0    -34.664173      0.000000    201.810433
+     2   1 1 0    -13.471649      0.000000      2.044546
+     2   1 0 1    -25.034791      0.000000    331.096997
+     2   0 2 0   -206.731231      0.000000   2232.159346
+     2   0 1 1    -52.813627      0.000000    327.397672
+     2   0 0 2    -70.706177      0.000000    617.279369
 
                               NWChem Gradients Module
                               -----------------------
@@ -172270,121 +112329,146 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -0.123906   1.284707   0.002177   -0.000585  -0.001473  -0.001433
-   2 F       1.807150   4.511588   4.007299    0.002492   0.007137   0.006292
-   3 H       0.687964   2.323834   1.607129   -0.000165  -0.002801  -0.001320
-   4 H       0.729895   1.679794  -1.799266    0.000034  -0.000299  -0.001076
-   5 H      -2.153694   1.305760  -0.092013   -0.000783  -0.000370  -0.000420
-   6 Cl      0.628542  -2.312074   0.493327   -0.000992  -0.002194  -0.002044
+   1 C      -0.561920   0.753506  -1.250807    0.043920  -0.010355   0.040861
+   2 F       2.696228  12.540606   6.472117    0.000025   0.000067   0.000062
+   3 H       0.622326   4.694829   1.472219    0.003788   0.017258   0.008039
+   4 H       0.653912   1.069038  -2.935295    0.003097   0.005643  -0.008604
+   5 H      -4.014396  -0.351213  -3.872163   -0.050849  -0.012512  -0.040437
+   6 Cl      2.629682  -6.817123   3.473603    0.000018  -0.000102   0.000079
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.07   |       0.37   |
+                 |  CPU   |       0.01   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.07   |       0.37   |
+                 |  WALL  |       0.01   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     9
- neb: final energy  -595.65273559736681     
- neb: sum0a,sum0b,sum0,sum0_old=   6.0715335211565958E-003   5.0148904426797281E-003   5.0148904426797281E-003   6.0715335211565958E-003                    1 T  0.10000000000000002     
- neb: imax,Gmax=                   44   1.8935419139221563E-002
+ neb: final energy  -595.09372022345428     
+ neb: sum0a,sum0b,sum0,sum0_old=  0.33381348227634983       0.30757437623716039       0.30757437623716039       0.33381348227634983                         2 T   5.0000000000000010E-002
+ neb: imax,Gmax=                   35  0.22135039840460874     
 
- neb: Path Energy #                   10
+ neb: Path Energy #                    4
  neb: ----------------------------
- neb:                     1  -595.76264208007558     
- neb:                     2  -595.76007257462925     
- neb:                     3  -595.74386411786054     
- neb:                     4  -595.68941363011879     
- neb:                     5  -595.64348171672043     
- neb:                     6  -595.64358428529363     
- neb:                     7  -595.64928522746709     
- neb:                     8  -595.65232165287580     
- neb:                     9  -595.65273559736681     
- neb:                    10  -595.64653344787507     
+ neb:                     1  -595.65115723259021     
+ neb:                     2  -595.48982189307287     
+ neb:                     3  -595.58356263561416     
+ neb:                     4  -595.57509774961261     
+ neb:                     5  -595.51228263382006     
+ neb:                     6  -595.36892281494181     
+ neb:                     7  -595.25441407524863     
+ neb:                     8  -595.16216772250232     
+ neb:                     9  -595.09372022345428     
+ neb:                    10  -595.04783025341237     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.595E+03                                                                           *
+ neb:   :                                                                                  *
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                          *        
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                 *                 
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                       *                           
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                 *                                                                 
+ neb:   :                                              *                                    
+ neb:   :                                                                                   
+ neb:   :                           *        *                                              
+ neb:   :                                                                                   
+ neb: -0.596E+03 *                                                                          
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.550E+01                            0.100E+02
+ neb:                                            Path
 
-
- XYZ FILE for bead_list:bead_list                                         
+ XYZ FILE for bead_list:bead                                              
  ------------------------------------------
                     6
- energy=  -595.76264208007558     
-C          -0.129967    1.217025    0.011417
-F          -0.349175    2.621331   -0.010145
-H           0.429645    0.964579    0.895286
-H           0.422060    0.933614   -0.867230
-H          -1.081276    0.715716    0.024032
-Cl          0.244232   -1.971061   -0.001723
+energy=   -595.651157
+C          -0.242172    0.528714   -0.336648
+F           0.328794    2.985738    1.251552
+H           0.032035    1.308003    0.323185
+H           0.261046    0.507589   -1.282406
+H          -1.287512    0.305184   -0.406538
+Cl          0.443329   -1.154023    0.502493
                     6
- energy=  -595.76007257462925     
-C          -0.120264    1.214485    0.031553
-F          -0.226794    2.626925    0.193483
-H           0.437291    0.903332    0.889526
-H           0.407818    0.959377   -0.878456
-H          -1.091802    0.745473    0.001054
-Cl          0.316786   -1.805609    0.163277
+energy=   -595.489822
+C          -0.256607    0.546956   -0.379182
+F          -0.004205    2.311350    0.831895
+H           0.123022    1.109048    0.283537
+H           0.273663    0.517517   -1.229220
+H          -1.176423    0.409158   -0.124515
+Cl          0.337049   -0.768882    0.381413
                     6
- energy=  -595.74386411786054     
-C          -0.101280    1.190032    0.055897
-F          -0.063727    2.614354    0.476090
-H           0.445760    0.875508    0.897710
-H           0.399206    0.975193   -0.891915
-H          -1.105959    0.761777   -0.005089
-Cl          0.326940   -1.674695    0.182829
+energy=   -595.583563
+C          -0.321726    0.534840   -0.624450
+F           0.245505    2.510055    1.447586
+H          -0.086348    1.387088   -0.047038
+H           0.431729    0.501022   -1.336415
+H          -1.200364    0.375663   -0.072175
+Cl          0.403659   -0.964124    0.640312
                     6
- energy=  -595.68941363011879     
-C          -0.089967    1.059307    0.041728
-F           0.085539    2.654415    0.738331
-H           0.443515    0.958024    0.920400
-H           0.411310    0.950058   -0.915347
-H          -1.125058    0.737177   -0.009552
-Cl          0.314060   -1.586112    0.173402
+energy=   -595.575098
+C          -0.310192    0.517912   -0.592929
+F           0.574968    3.215604    1.771943
+H          -0.143429    1.461663    0.048980
+H           0.410448    0.514431   -1.413085
+H          -1.401816    0.364013   -0.399183
+Cl          0.523665   -1.401635    0.792940
                     6
- energy=  -595.64348171672043     
-C          -0.079147    0.860435    0.012875
-F           0.202917    2.722667    0.955852
-H           0.418598    1.079627    0.906470
-H           0.414028    0.924072   -0.937182
-H          -1.140342    0.712293   -0.021735
-Cl          0.302365   -1.502245    0.166724
+energy=   -595.512283
+C          -0.286682    0.492576   -0.553422
+F           0.548553    3.962754    1.851344
+H          -0.016970    1.569081    0.212658
+H           0.397251    0.520142   -1.423739
+H          -1.424151    0.202333   -1.014758
+Cl          0.530694   -1.627378    0.787013
                     6
- energy=  -595.64358428529363     
-C          -0.063207    0.697805    0.002023
-F           0.346789    2.736439    1.203506
-H           0.380993    1.190353    0.869240
-H           0.407747    0.899471   -0.945022
-H          -1.138960    0.692087   -0.032528
-Cl          0.290654   -1.390731    0.163167
+energy=   -595.368923
+C          -0.326085    0.480305   -0.633748
+F           0.840036    4.560631    2.189630
+H           0.112629    1.784492    0.318298
+H           0.402000    0.522722   -1.433525
+H          -1.612743   -0.023011   -1.229927
+Cl          0.810429   -2.142029    0.927250
                     6
- energy=  -595.64928522746709     
-C          -0.062906    0.664680    0.000995
-F           0.546047    2.651061    1.506885
-H           0.368478    1.230934    0.854508
-H           0.395763    0.886136   -0.948219
-H          -1.139400    0.686366   -0.037821
-Cl          0.286804   -1.318209    0.180453
+energy=   -595.254414
+C          -0.311687    0.432312   -0.652312
+F           1.022202    5.214123    2.605783
+H           0.190796    1.988605    0.489695
+H           0.401824    0.521621   -1.440995
+H          -1.777051   -0.037482   -1.490713
+Cl          1.059362   -2.633828    1.296638
                     6
- energy=  -595.65232165287580     
-C          -0.064005    0.667781    0.000919
-F           0.752101    2.525565    1.811269
-H           0.366877    1.234265    0.853221
-H           0.391002    0.886895   -0.949307
-H          -1.138935    0.686997   -0.043769
-Cl          0.301456   -1.269217    0.211585
+energy=   -595.162168
+C          -0.306068    0.415405   -0.658294
+F           1.235589    5.871603    3.036043
+H           0.262867    2.213646    0.637086
+H           0.374282    0.546096   -1.494420
+H          -1.953771   -0.098748   -1.776748
+Cl          1.266140   -3.121550    1.652180
                     6
- energy=  -595.65273559736681     
-C          -0.065568    0.679837    0.001152
-F           0.956302    2.387429    2.120571
-H           0.364055    1.229720    0.850456
-H           0.386244    0.888908   -0.952130
-H          -1.139685    0.690978   -0.048691
-Cl          0.332610   -1.223496    0.261057
+energy=   -595.093720
+C          -0.297355    0.398738   -0.661898
+F           1.426782    6.636200    3.424895
+H           0.329321    2.484396    0.779065
+H           0.346035    0.565710   -1.553290
+H          -2.124326   -0.185854   -2.049060
+Cl          1.391567   -3.607465    1.838151
                     6
- energy=  -595.64653344787507     
-C          -0.070309    0.672750   -0.008802
-F           1.170357    2.324796    2.451155
-H           0.361034    1.219690    0.837745
-H           0.388108    0.888905   -0.955178
-H          -1.143740    0.692089   -0.050320
-Cl          0.362171   -1.189840    0.319491
+energy=   -595.047830
+C          -0.278489    0.392031   -0.644219
+F           1.618810    7.399685    3.810026
+H           0.393519    2.748464    0.912445
+H           0.325709    0.588209   -1.628685
+H          -2.315267   -0.279580   -2.341241
+Cl          1.521820   -4.094653    2.013293
 
       
      NEB Method
@@ -172393,6 +112477,7 @@ Cl          0.362171   -1.189840    0.319491
      nbeads         =        10
      nhist          =        10
      natoms         =         6
+     system type    =         0
      stepsize       = 0.100E+00
      trust          = 0.100E+00
      kbeads         = 0.100E+01
@@ -172400,18 +112485,55859 @@ Cl          0.362171   -1.189840    0.319491
      Grms tolerance = 0.300E-03
      Xmax tolerance = 0.180E-03
      Xrms tolerance = 0.120E-03
+     First Replica  = frozen
+     Last Replica   = frozen
       
 
      Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
      ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb   10    -595.680334    -595.643482    -595.762642    -595.643482  0.01894  0.00528  0.00502  0.01713    377.8
+@neb    4    -595.368503    -595.512283    -595.651157    -595.047830  0.22135  0.04134  0.00215  0.00028    381.2
                                                                     
 
+ it,converged=                    4 F
+ neb: iteration #                    5
+ neb: using fixed point
+ neb: |<s|s>|,<g|s>=   5.5459388406036390E-002  0.30757437623716039     
+ neb: taking fixed point step, running internal beads
+ neb: running bead                     2
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.48252887    1.03032158   -0.71913029     2.000
+     2   -0.00883171    4.38096259    1.56809383     1.720
+     3    0.23968168    2.10403055    0.54933457     1.300
+     4    0.51257471    0.98040432   -2.32881262     1.300
+     5   -2.23660033    0.77447496   -0.24293247     1.300
+     6    0.64533543   -1.47511254    0.72537944     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     24,     0 )       0
+    3 (      5,     0 )       0
+    4 (     14,     0 )       0
+    5 (     13,     0 )       0
+    6 (     24,     0 )       0
+ number of -cosmo- surface points =       98
+ molecular surface =     89.597 angstrom**2
+ molecular volume  =     55.521 angstrom**3
+ G(cav/disp)       =      1.308 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     381.6s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     381.6s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5007191252  5.20D-02  1.21D-02    381.7
+                 2     -595.5008276191  2.62D-03  1.05D-03    381.7
+                 3     -595.5008285542  2.30D-04  1.56D-04    381.9
+                 4     -595.5008285650  3.83D-05  2.63D-05    382.2
+                 5     -595.5008285664  6.37D-06  4.39D-06    382.4
+                 6     -595.5008285697  1.06D-06  7.22D-07    382.5
+                 7     -595.5008285546  1.71D-07  1.18D-07    382.6
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5008285546
+ (electrostatic) solvation energy =       595.5008285546 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.500828554635
+      One-electron energy =  -1047.215068139293
+      Two-electron energy =    341.460912540172
+ Nuclear repulsion energy =    103.305549657973
+             COSMO energy =      6.947777386512
+
+        Time for solution =      1.0s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0515
+    2  -25.8266
+    3  -11.1002
+    4  -10.4544
+    5   -7.9189
+    6   -7.9136
+    7   -7.9135
+    8   -1.2793
+    9   -1.1716
+   10   -0.8694
+   11   -0.6609
+   12   -0.6254
+   13   -0.5035
+   14   -0.4228
+   15   -0.4137
+   16   -0.3680
+   17   -0.3653
+   18   -0.2882
+   19    0.2947
+   20    0.3367
+   21    0.3859
+   22    0.5122
+   23    0.7670
+   24    0.8267
+   25    0.8356
+   26    0.8773
+   27    0.9393
+   28    1.0335
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.279318D+00
+              MO Center= -1.5D-03,  2.2D+00,  7.8D-01, r^2= 5.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.786644  2 F  s                 10     -0.243811  2 F  s          
+    11      0.222914  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.171584D+00
+              MO Center=  9.8D-02, -1.5D-01,  1.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.451486  6 Cl s                  6      0.427768  1 C  s          
+    26     -0.359304  6 Cl s                 34      0.283738  6 Cl s          
+    15     -0.162696  2 F  s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.693766D-01
+              MO Center=  2.3D-04,  2.4D-02,  3.9D-03, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.570729  1 C  s                 34     -0.472894  6 Cl s          
+    30     -0.367001  6 Cl s                 26      0.297721  6 Cl s          
+     1     -0.167673  1 C  s                  2      0.157612  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.608700D-01
+              MO Center= -1.9D-01,  3.7D-01, -4.3D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.280411  1 C  px                 5     -0.236577  1 C  pz         
+     7      0.233497  1 C  px                21      0.221329  4 H  s          
+     9     -0.202105  1 C  pz                23     -0.194117  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-6.254171D-01
+              MO Center= -1.4D-01,  6.1D-01, -3.6D-02, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.218717  1 C  pz                19      0.210165  3 H  s          
+     3      0.189677  1 C  px                 4      0.190451  1 C  py         
+     9      0.183955  1 C  pz                 7      0.160396  1 C  px         
+     8      0.157849  1 C  py                15     -0.153936  2 F  s          
+
+ Vector   13  Occ=2.000000D+00  E=-5.034541D-01
+              MO Center=  1.1D-01, -1.4D-01,  1.5D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.410075  6 Cl py                36      0.254053  6 Cl py         
+    34     -0.227980  6 Cl s                  4     -0.216179  1 C  py         
+    33     -0.213487  6 Cl pz                 8     -0.192317  1 C  py         
+    28     -0.190345  6 Cl py                31     -0.156145  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-4.228175D-01
+              MO Center=  2.5D-01, -1.1D-01,  4.2D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.441629  6 Cl pz                37      0.407111  6 Cl pz         
+    32      0.250604  6 Cl py                36      0.248569  6 Cl py         
+    17      0.214476  2 F  py                29     -0.204003  6 Cl pz         
+    13      0.180440  2 F  py         
+
+ Vector   15  Occ=2.000000D+00  E=-4.137375D-01
+              MO Center=  2.4D-01, -5.6D-01,  3.0D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.511377  6 Cl px                35      0.487329  6 Cl px         
+    27     -0.236125  6 Cl px                33     -0.236655  6 Cl pz         
+    37     -0.228350  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.679770D-01
+              MO Center= -4.8D-03,  2.3D+00,  8.1D-01, r^2= 5.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.429207  2 F  pz                16     -0.383823  2 F  px         
+    14      0.339783  2 F  pz                12     -0.304421  2 F  px         
+    17     -0.276046  2 F  py                13     -0.219540  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.652620D-01
+              MO Center= -6.1D-04,  2.2D+00,  8.1D-01, r^2= 6.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.496856  2 F  px                12      0.397373  2 F  px         
+    18      0.337486  2 F  pz                20      0.291039  3 H  s          
+    14      0.263348  2 F  pz                 6     -0.180967  1 C  s          
+    17     -0.166664  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-2.882159D-01
+              MO Center=  4.0D-03,  1.4D+00,  4.7D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.445354  2 F  py                 6      0.362600  1 C  s          
+    13      0.348797  2 F  py                18      0.280922  2 F  pz         
+    36     -0.248831  6 Cl py                 9      0.240363  1 C  pz         
+    32     -0.223984  6 Cl py                 4      0.219830  1 C  py         
+    14      0.219776  2 F  pz                 8      0.212020  1 C  py         
+
+ Vector   19  Occ=0.000000D+00  E= 2.947177D-01
+              MO Center= -4.2D-02, -7.2D-02, -8.3D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.065993  1 C  s                 34     -1.157108  6 Cl s          
+     8     -1.049227  1 C  py                36     -1.006884  6 Cl py         
+    37      0.635701  6 Cl pz                24     -0.611902  5 H  s          
+    22     -0.501303  4 H  s                 35      0.480539  6 Cl px         
+     9      0.385176  1 C  pz                 4     -0.270547  1 C  py         
+
+ Vector   20  Occ=0.000000D+00  E= 3.366680D-01
+              MO Center= -3.3D-01,  4.5D-01, -6.2D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.631905  1 C  s                 22     -1.341492  4 H  s          
+    24     -1.255403  5 H  s                  9     -0.698859  1 C  pz         
+     7     -0.479027  1 C  px                36      0.351481  6 Cl py         
+     8      0.333835  1 C  py                30      0.266277  6 Cl s          
+    34      0.236351  6 Cl s                  5     -0.161617  1 C  pz         
+
+ Vector   21  Occ=0.000000D+00  E= 3.859147D-01
+              MO Center= -5.4D-01,  3.9D-01, -7.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24     -2.054140  5 H  s                 22      1.935854  4 H  s          
+     7     -1.535588  1 C  px                 9      1.200684  1 C  pz         
+     6      0.228240  1 C  s                  3     -0.208846  1 C  px         
+    20     -0.208005  3 H  s                  5      0.152989  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 5.122249D-01
+              MO Center=  1.8D-01,  7.4D-01,  2.6D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.809605  3 H  s                  6     -1.700853  1 C  s          
+     9     -1.212806  1 C  pz                 8     -0.884592  1 C  py         
+     7     -0.816687  1 C  px                34      0.598761  6 Cl s          
+    15     -0.554717  2 F  s                 30     -0.523257  6 Cl s          
+    24     -0.447003  5 H  s                 17      0.328026  2 F  py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.670096D-01
+              MO Center=  4.6D-01, -1.2D+00,  4.7D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -1.408803  6 Cl s                 30      1.297297  6 Cl s          
+    32     -0.782251  6 Cl py                36      0.598050  6 Cl py         
+    20      0.428249  3 H  s                  8     -0.420589  1 C  py         
+     6     -0.388892  1 C  s                 26     -0.290443  6 Cl s          
+    31      0.249486  6 Cl px                33      0.244049  6 Cl pz         
+
+ Vector   24  Occ=0.000000D+00  E= 8.267311D-01
+              MO Center=  2.4D-01, -8.1D-01,  2.2D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -1.036763  6 Cl pz                33      0.969742  6 Cl pz         
+    35     -0.664710  6 Cl px                31      0.613485  6 Cl px         
+    34      0.515225  6 Cl s                 30     -0.320236  6 Cl s          
+    32      0.319214  6 Cl py                29     -0.274485  6 Cl pz         
+     6     -0.204476  1 C  s                 19      0.189659  3 H  s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.356309D-01
+              MO Center=  3.7D-01, -8.0D-01,  3.9D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35     -1.048722  6 Cl px                31      1.014838  6 Cl px         
+    37      0.725657  6 Cl pz                33     -0.687549  6 Cl pz         
+    27     -0.287848  6 Cl px                24     -0.278824  5 H  s          
+    22      0.261299  4 H  s                 29      0.194467  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.773048D-01
+              MO Center= -3.4D-01,  1.3D-01, -4.1D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.445843  6 Cl s                 30     -1.062983  6 Cl s          
+    36      0.757645  6 Cl py                 8      0.660597  1 C  py         
+    20     -0.593873  3 H  s                  7      0.560720  1 C  px         
+     9      0.551765  1 C  pz                35     -0.504790  6 Cl px         
+    37     -0.499662  6 Cl pz                23      0.434435  5 H  s          
+
+ Vector   27  Occ=0.000000D+00  E= 9.392999D-01
+              MO Center=  3.2D-01,  3.2D-01,  2.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.570113  3 H  s                 34     -1.524970  6 Cl s          
+    36     -1.304557  6 Cl py                30      0.990403  6 Cl s          
+     7      0.760912  1 C  px                32      0.671491  6 Cl py         
+    15     -0.407545  2 F  s                  3     -0.372666  1 C  px         
+    19     -0.367193  3 H  s                 24      0.318721  5 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.033507D+00
+              MO Center= -4.2D-02,  6.2D-01, -3.0D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.283898  1 C  pz                 7     -1.031142  1 C  px         
+     8     -0.945115  1 C  py                34     -0.913163  6 Cl s          
+    36     -0.647506  6 Cl py                 5     -0.614466  1 C  pz         
+    22      0.598282  4 H  s                 20      0.566332  3 H  s          
+    21      0.560695  4 H  s                  4      0.522529  1 C  py         
+
+
+ center of mass
+ --------------
+ x =   0.21905183 y =   0.69431442 z =   0.64485710
+
+ moments of inertia (a.u.)
+ ------------------
+         474.700161832608          51.213220520908         -10.002108316137
+          51.213220520908          67.873625064586         -51.990726143953
+         -10.002108316137         -51.990726143953         445.651180925213
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     7.00   1.99  0.38  1.78  1.25  1.59
+    2 F    9     9.80   1.98  0.42  2.49  1.56  3.35
+    3 H    1     0.54   0.47  0.07
+    4 H    1     0.76   0.51  0.25
+    5 H    1     0.74   0.52  0.22
+    6 Cl  17    17.15   2.00  1.96  5.91  1.10  3.09  0.86  2.24
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.339224      0.000000      6.511700
+     1   0 1 0     -2.605916      0.000000     24.392589
+     1   0 0 1     -1.616623      0.000000     20.107103
+
+     2   2 0 0    -19.317217      0.000000     13.800051
+     2   1 1 0      0.657889      0.000000    -20.239566
+     2   1 0 1     -0.820733      0.000000      9.396606
+     2   0 2 0    -36.668452      0.000000    222.084092
+     2   0 1 1     -4.960699      0.000000     37.876447
+     2   0 0 2    -21.749057      0.000000     39.962288
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.482529   1.030322  -0.719130   -0.004282   0.030651   0.078619
+   2 F      -0.008832   4.380963   1.568094   -0.005378  -0.080577  -0.053751
+   3 H       0.239682   2.104031   0.549335   -0.026893  -0.114108  -0.037089
+   4 H       0.512575   0.980404  -2.328813    0.002347  -0.020468   0.078215
+   5 H      -2.236600   0.774475  -0.242932    0.114437  -0.019129   0.022182
+   6 Cl      0.645335  -1.475113   0.725379   -0.080230   0.203631  -0.088176
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     2
+ neb: final energy  -595.50082855463529     
+ neb: running bead                     3
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.60637978    1.01184269   -1.17672621     2.000
+     2    0.46933915    4.74838788    2.74759230     1.720
+     3   -0.16490981    2.62951312   -0.09247422     1.300
+     4    0.81765146    0.94441273   -2.53301351     1.300
+     5   -2.27458689    0.70741269   -0.14100066     1.300
+     6    0.76578424   -1.82663002    1.21559711     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     22,     0 )       0
+    2 (     28,     0 )       0
+    3 (      8,     0 )       0
+    4 (     12,     0 )       0
+    5 (     13,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      109
+ molecular surface =    105.664 angstrom**2
+ molecular volume  =     65.237 angstrom**3
+ G(cav/disp)       =      1.388 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     382.8s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     382.8s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5849136685  1.52D-02  3.65D-03    382.9
+                 2     -595.5849288863  2.46D-04  8.93D-05    383.0
+                 3     -595.5849289009  2.86D-05  2.07D-05    383.3
+                 4     -595.5849288977  5.89D-06  4.77D-06    383.5
+                 5     -595.5849289001  1.34D-06  1.10D-06    383.6
+                 6     -595.5849289044  3.21D-07  2.59D-07    383.7
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5849289044
+ (electrostatic) solvation energy =       595.5849289044 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.584928904402
+      One-electron energy =  -1010.685551764490
+      Two-electron energy =    323.267584904544
+ Nuclear repulsion energy =     84.953913676655
+             COSMO energy =      6.879124278888
+
+        Time for solution =      0.9s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0588
+    2  -25.8092
+    3  -11.2308
+    4  -10.4503
+    5   -7.9138
+    6   -7.9112
+    7   -7.9111
+    8   -1.2358
+    9   -1.0679
+   10   -0.9330
+   11   -0.6871
+   12   -0.5579
+   13   -0.4455
+   14   -0.4260
+   15   -0.4162
+   16   -0.3462
+   17   -0.3457
+   18   -0.3287
+   19    0.1228
+   20    0.2553
+   21    0.3838
+   22    0.4268
+   23    0.7306
+   24    0.8105
+   25    0.8414
+   26    0.8802
+   27    0.9272
+   28    1.0488
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.235762D+00
+              MO Center=  2.5D-01,  2.5D+00,  1.4D+00, r^2= 3.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.828088  2 F  s                 10     -0.253141  2 F  s          
+    11      0.229425  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.067885D+00
+              MO Center=  1.5D-01, -4.2D-01,  2.4D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.468502  6 Cl s                 34      0.392404  6 Cl s          
+    26     -0.376360  6 Cl s                  6      0.364866  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.329673D-01
+              MO Center= -5.2D-02,  1.2D-01, -1.2D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.536260  1 C  s                 34     -0.371535  6 Cl s          
+    30     -0.336068  6 Cl s                 26      0.279517  6 Cl s          
+     2      0.181293  1 C  s                  1     -0.174871  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.870805D-01
+              MO Center= -2.6D-01,  4.7D-01, -6.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.308885  1 C  px                 7      0.277695  1 C  px         
+     5     -0.256413  1 C  pz                21      0.236306  4 H  s          
+     9     -0.232790  1 C  pz                23     -0.203542  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.578998D-01
+              MO Center= -2.1D-01,  5.4D-01, -2.9D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.314392  1 C  py                 8      0.272299  1 C  py         
+    19      0.235782  3 H  s                 20      0.180096  3 H  s          
+     5      0.171688  1 C  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-4.455295D-01
+              MO Center=  2.2D-01, -6.6D-01,  3.7D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.465342  6 Cl py                36      0.415875  6 Cl py         
+    28     -0.219898  6 Cl py                33     -0.209929  6 Cl pz         
+    37     -0.178736  6 Cl pz                 9      0.163321  1 C  pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.260228D-01
+              MO Center=  4.0D-01, -9.3D-01,  6.1D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.393138  6 Cl pz                31      0.388903  6 Cl px         
+    35      0.367882  6 Cl px                37     -0.369262  6 Cl pz         
+    32     -0.188536  6 Cl py                29      0.183355  6 Cl pz         
+    27     -0.181474  6 Cl px                36     -0.179402  6 Cl py         
+
+ Vector   15  Occ=2.000000D+00  E=-4.162390D-01
+              MO Center=  3.1D-01, -6.9D-01,  5.2D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.414509  6 Cl px                35      0.391933  6 Cl px         
+    33      0.305575  6 Cl pz                37      0.284398  6 Cl pz         
+    32      0.201993  6 Cl py                27     -0.193258  6 Cl px         
+    36      0.192592  6 Cl py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.462420D-01
+              MO Center=  2.5D-01,  2.5D+00,  1.5D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.616471  2 F  px                12      0.488416  2 F  px         
+    18     -0.173222  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.457185D-01
+              MO Center=  2.5D-01,  2.5D+00,  1.4D+00, r^2= 5.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.530607  2 F  py                13      0.420067  2 F  py         
+    18     -0.327764  2 F  pz                14     -0.260296  2 F  pz         
+    16     -0.158842  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.286939D-01
+              MO Center=  2.0D-01,  2.3D+00,  1.3D+00, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.484024  2 F  pz                14      0.391824  2 F  pz         
+    17      0.330377  2 F  py                20     -0.323357  3 H  s          
+     6      0.284814  1 C  s                 13      0.268697  2 F  py         
+     8      0.210340  1 C  py         
+
+ Vector   19  Occ=0.000000D+00  E= 1.227705D-01
+              MO Center= -1.6D-01,  1.9D-01, -3.3D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.564335  1 C  pz                 8     -0.512155  1 C  py         
+    36     -0.449082  6 Cl py                 7      0.408725  1 C  px         
+    37      0.365712  6 Cl pz                34     -0.315728  6 Cl s          
+     6      0.305356  1 C  s                  4     -0.241159  1 C  py         
+     5      0.234709  1 C  pz                32     -0.218629  6 Cl py         
+
+ Vector   20  Occ=0.000000D+00  E= 2.552740D-01
+              MO Center= -4.3D-01,  3.9D-01, -6.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.755127  1 C  s                 24     -1.200809  5 H  s          
+    22     -1.115814  4 H  s                  8     -0.333759  1 C  py         
+
+ Vector   21  Occ=0.000000D+00  E= 3.838486D-01
+              MO Center= -3.5D-01,  3.7D-01, -8.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      2.062461  4 H  s                 24     -1.948651  5 H  s          
+     7     -1.509335  1 C  px                 9      1.185370  1 C  pz         
+     3     -0.249815  1 C  px                 5      0.182439  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 4.268196D-01
+              MO Center= -1.1D-01,  1.2D+00, -1.1D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.043635  3 H  s                  6     -1.474407  1 C  s          
+     8     -0.941532  1 C  py                 9     -0.663458  1 C  pz         
+     7     -0.260609  1 C  px                30     -0.232705  6 Cl s          
+    15     -0.230272  2 F  s                 18      0.226484  2 F  pz         
+     4     -0.216404  1 C  py                34      0.184845  6 Cl s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.305580D-01
+              MO Center=  5.6D-01, -1.2D+00,  8.0D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.658157  6 Cl s                 34     -1.594497  6 Cl s          
+    32     -0.396225  6 Cl py                26     -0.381675  6 Cl s          
+    36      0.312174  6 Cl py                20      0.286772  3 H  s          
+    33      0.248299  6 Cl pz                 6     -0.216886  1 C  s          
+    31      0.210591  6 Cl px                37     -0.193521  6 Cl pz         
+
+ Vector   24  Occ=0.000000D+00  E= 8.105145D-01
+              MO Center=  2.5D-01, -6.2D-01,  3.9D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.765884  6 Cl pz                37     -0.704104  6 Cl pz         
+    32      0.638945  6 Cl py                36     -0.566704  6 Cl py         
+    31      0.431210  6 Cl px                35     -0.386884  6 Cl px         
+    19      0.244825  3 H  s                  5      0.234083  1 C  pz         
+     9     -0.233520  1 C  pz                29     -0.222038  6 Cl pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.414053D-01
+              MO Center=  4.1D-01, -9.6D-01,  6.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.012543  6 Cl px                35     -0.990826  6 Cl px         
+    37      0.700235  6 Cl pz                33     -0.684880  6 Cl pz         
+    24     -0.336688  5 H  s                 27     -0.288766  6 Cl px         
+    22      0.209213  4 H  s                 29      0.195397  6 Cl pz         
+    36     -0.180769  6 Cl py                32      0.158947  6 Cl py         
+
+ Vector   26  Occ=0.000000D+00  E= 8.801879D-01
+              MO Center=  1.2D-01, -3.3D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.181589  6 Cl py                34      1.003420  6 Cl s          
+    32     -0.893195  6 Cl py                 9     -0.717587  1 C  pz         
+    30     -0.706306  6 Cl s                 35     -0.498049  6 Cl px         
+     8      0.489378  1 C  py                37     -0.446524  6 Cl pz         
+     5      0.437869  1 C  pz                31      0.361596  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.272329D-01
+              MO Center= -2.0D-01, -3.8D-02, -3.9D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.073520  1 C  py                37     -0.761784  6 Cl pz         
+    34      0.734428  6 Cl s                  4     -0.557098  1 C  py         
+    30     -0.524672  6 Cl s                 33      0.524928  6 Cl pz         
+    35     -0.521059  6 Cl px                19     -0.457783  3 H  s          
+     7      0.404162  1 C  px                22     -0.382046  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.048792D+00
+              MO Center= -3.3D-01,  4.9D-01, -5.6D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8     -0.749152  1 C  py                 4      0.686438  1 C  py         
+     7      0.573576  1 C  px                 3     -0.524471  1 C  px         
+     6     -0.519902  1 C  s                  5     -0.458306  1 C  pz         
+    32     -0.409960  6 Cl py                36      0.370265  6 Cl py         
+    30     -0.316830  6 Cl s                 33      0.310097  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   0.38822890 y =   0.62028009 z =   1.12767390
+
+ moments of inertia (a.u.)
+ ------------------
+         669.626204681040          31.831546314134         -33.661366731837
+          31.831546314134         155.096817140285        -104.917064185583
+         -33.661366731837        -104.917064185583         563.771309750842
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.74   1.99  0.39  1.51  1.19  1.66
+    2 F    9     9.85   1.98  0.42  2.47  1.58  3.39
+    3 H    1     0.69   0.45  0.24
+    4 H    1     0.63   0.46  0.17
+    5 H    1     0.61   0.45  0.17
+    6 Cl  17    17.47   2.00  1.96  5.91  1.09  2.96  0.92  2.64
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -1.052614      0.000000     11.982260
+     1   0 1 0     -2.556855      0.000000     22.035175
+     1   0 0 1     -3.451446      0.000000     35.566636
+
+     2   2 0 0    -19.448808      0.000000     20.027420
+     2   1 1 0     -1.522482      0.000000     -8.674107
+     2   1 0 1     -2.639291      0.000000     29.977124
+     2   0 2 0    -40.965992      0.000000    274.096142
+     2   0 1 1    -11.022353      0.000000     69.793032
+     2   0 0 2    -26.555017      0.000000    107.816566
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.606380   1.011843  -1.176726   -0.029693  -0.014458  -0.078927
+   2 F       0.469339   4.748388   2.747592    0.001572   0.001435   0.007631
+   3 H      -0.164910   2.629513  -0.092474   -0.025159  -0.025384  -0.028003
+   4 H       0.817651   0.944413  -2.533014    0.015374   0.020891   0.049699
+   5 H      -2.274587   0.707413  -0.141001    0.051870   0.018041   0.050893
+   6 Cl      0.765784  -1.826630   1.215597   -0.013964  -0.000525  -0.001293
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     3
+ neb: final energy  -595.58492890440232     
+ neb: running bead                     4
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.58687762    0.98465239   -1.11432476     2.000
+     2    1.08600134    6.07339069    3.34705316     1.720
+     3   -0.26967344    2.75819383    0.09170552     1.300
+     4    0.77346980    0.96973464   -2.66988940     1.300
+     5   -2.64597549    0.68594081   -0.75545393     1.300
+     6    0.98822338   -2.64441474    1.49607549     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     23,     0 )       0
+    2 (     31,     0 )       0
+    3 (     15,     0 )       0
+    4 (     12,     0 )       0
+    5 (     16,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      125
+ molecular surface =    117.293 angstrom**2
+ molecular volume  =     71.520 angstrom**3
+ G(cav/disp)       =      1.446 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     384.0s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     384.0s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5765173741  1.37D-02  4.99D-03    384.0
+                 2     -595.5765325725  2.12D-04  1.24D-04    384.1
+                 3     -595.5765325809  3.07D-05  1.66D-05    384.4
+                 4     -595.5765325802  5.67D-06  4.16D-06    384.5
+                 5     -595.5765325807  1.27D-06  1.06D-06    384.7
+                 6     -595.5765325811  3.28D-07  2.83D-07    384.8
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5765325811
+ (electrostatic) solvation energy =       595.5765325811 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.576532581088
+      One-electron energy =   -978.285164611482
+      Two-electron energy =    307.230501087304
+ Nuclear repulsion energy =     69.147212424672
+             COSMO energy =      6.330918518417
+
+        Time for solution =      0.8s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0506
+    2  -25.7711
+    3  -11.3164
+    4  -10.4384
+    5   -7.9016
+    6   -7.9001
+    7   -7.9000
+    8   -1.2083
+    9   -1.0153
+   10   -0.9552
+   11   -0.6714
+   12   -0.5820
+   13   -0.4215
+   14   -0.4156
+   15   -0.4147
+   16   -0.3187
+   17   -0.3186
+   18   -0.3123
+   19    0.0376
+   20    0.2478
+   21    0.3034
+   22    0.3396
+   23    0.7148
+   24    0.7954
+   25    0.8147
+   26    0.8752
+   27    0.9378
+   28    1.0005
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.208344D+00
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.840068  2 F  s                 10     -0.254255  2 F  s          
+    11      0.226360  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.015338D+00
+              MO Center=  3.1D-01, -9.0D-01,  4.5D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.501935  6 Cl s                 34      0.456118  6 Cl s          
+    26     -0.405823  6 Cl s                  6      0.302734  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.551966D-01
+              MO Center= -1.3D-01,  1.6D-01, -2.6D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.552003  1 C  s                 34     -0.293959  6 Cl s          
+    30     -0.280956  6 Cl s                 26      0.235334  6 Cl s          
+     2      0.204003  1 C  s                  1     -0.185470  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.714304D-01
+              MO Center= -3.2D-01,  4.9D-01, -7.4D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.345049  1 C  px                 7      0.283491  1 C  px         
+    21      0.238777  4 H  s                  5     -0.232856  1 C  pz         
+    23     -0.202809  5 H  s                  9     -0.189517  1 C  pz         
+
+ Vector   12  Occ=2.000000D+00  E=-5.820120D-01
+              MO Center= -3.4D-01,  7.2D-01, -4.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.294051  1 C  py                19      0.251621  3 H  s          
+     8      0.246244  1 C  py                 5      0.238126  1 C  pz         
+    20      0.205451  3 H  s                  9      0.194085  1 C  pz         
+     3      0.165010  1 C  px         
+
+ Vector   13  Occ=2.000000D+00  E=-4.215087D-01
+              MO Center=  3.9D-01, -1.1D+00,  5.8D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.441476  6 Cl py                36      0.428668  6 Cl py         
+    33     -0.221458  6 Cl pz                37     -0.215020  6 Cl pz         
+    28     -0.210012  6 Cl py         
+
+ Vector   14  Occ=2.000000D+00  E=-4.156426D-01
+              MO Center=  5.2D-01, -1.4D+00,  7.9D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.475552  6 Cl px                35      0.454416  6 Cl px         
+    33     -0.332428  6 Cl pz                37     -0.317369  6 Cl pz         
+    27     -0.222827  6 Cl px                29      0.155754  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.147397D-01
+              MO Center=  5.1D-01, -1.4D+00,  7.8D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.392410  6 Cl pz                37      0.375306  6 Cl pz         
+    32      0.304161  6 Cl py                31      0.297331  6 Cl px         
+    36      0.288982  6 Cl py                35      0.284412  6 Cl px         
+    29     -0.184081  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.186672D-01
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 4.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.618591  2 F  px                12      0.483305  2 F  px         
+    18     -0.150326  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.185977D-01
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.461923  2 F  py                18     -0.455693  2 F  pz         
+    13      0.360932  2 F  py                14     -0.356025  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.123294D-01
+              MO Center=  5.6D-01,  3.2D+00,  1.7D+00, r^2= 6.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.430958  2 F  py                18      0.430032  2 F  pz         
+    13      0.334723  2 F  py                14      0.333846  2 F  pz         
+    20     -0.233555  3 H  s                 16      0.193117  2 F  px         
+     6      0.171534  1 C  s                 12      0.150043  2 F  px         
+
+ Vector   19  Occ=0.000000D+00  E= 3.756041D-02
+              MO Center= -1.2D-01,  1.1D-01, -2.8D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.493866  1 C  py                 9     -0.416833  1 C  pz         
+     6     -0.327375  1 C  s                 36      0.302435  6 Cl py         
+     4      0.284020  1 C  py                 7     -0.269607  1 C  px         
+     5     -0.238150  1 C  pz                32      0.209827  6 Cl py         
+    37     -0.210836  6 Cl pz                 3     -0.153724  1 C  px         
+
+ Vector   20  Occ=0.000000D+00  E= 2.477597D-01
+              MO Center= -5.8D-01,  4.5D-01, -8.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.699682  1 C  s                 24     -1.220920  5 H  s          
+    22     -1.097088  4 H  s                  9     -0.386067  1 C  pz         
+     7     -0.292805  1 C  px                20     -0.169067  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.033964D-01
+              MO Center= -1.6D-01,  1.3D+00, -2.1D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.732314  3 H  s                  6     -0.954414  1 C  s          
+     8     -0.858432  1 C  py                 9     -0.529264  1 C  pz         
+     7     -0.334736  1 C  px                 4     -0.238302  1 C  py         
+    24     -0.230898  5 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 3.396288D-01
+              MO Center= -4.0D-01,  4.4D-01, -1.0D+00, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.723419  4 H  s                 24     -1.514660  5 H  s          
+     7     -1.313995  1 C  px                 9      0.870036  1 C  pz         
+     3     -0.276216  1 C  px                20     -0.236112  3 H  s          
+     5      0.179651  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.147540D-01
+              MO Center=  5.7D-01, -1.6D+00,  8.5D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.756121  6 Cl s                 34     -1.642131  6 Cl s          
+    26     -0.412498  6 Cl s                 32     -0.248122  6 Cl py         
+    36      0.215329  6 Cl py                 4     -0.171330  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 7.953845D-01
+              MO Center=  2.2D-01, -7.7D-01,  3.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.771680  6 Cl pz                37     -0.698793  6 Cl pz         
+    32      0.521317  6 Cl py                36     -0.461394  6 Cl py         
+     9     -0.405104  1 C  pz                31      0.362452  6 Cl px         
+     5      0.340943  1 C  pz                35     -0.328765  6 Cl px         
+     8     -0.295634  1 C  py                19      0.265968  3 H  s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.146783D-01
+              MO Center=  4.5D-01, -1.2D+00,  6.4D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.012553  6 Cl px                35     -0.930339  6 Cl px         
+    33     -0.555160  6 Cl pz                37      0.516057  6 Cl pz         
+     7     -0.472274  1 C  px                27     -0.293683  6 Cl px         
+     9      0.284092  1 C  pz                21      0.204983  4 H  s          
+    24     -0.196110  5 H  s                  3      0.186321  1 C  px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.751768D-01
+              MO Center=  1.9D-01, -7.4D-01,  2.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -1.073050  6 Cl py                32      1.017053  6 Cl py         
+     9      0.477257  1 C  pz                34     -0.390115  6 Cl s          
+    21      0.380940  4 H  s                 23      0.351281  5 H  s          
+    30      0.330260  6 Cl s                 28     -0.288091  6 Cl py         
+    35      0.268978  6 Cl px                 5     -0.253173  1 C  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.377891D-01
+              MO Center=  2.1D-02, -4.0D-01, -8.6D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.741169  6 Cl pz                33     -0.693806  6 Cl pz         
+     8     -0.666008  1 C  py                 9     -0.541318  1 C  pz         
+     5      0.500573  1 C  pz                35      0.490256  6 Cl px         
+    31     -0.455853  6 Cl px                 7     -0.432300  1 C  px         
+    19      0.389684  3 H  s                  3      0.367994  1 C  px         
+
+ Vector   28  Occ=0.000000D+00  E= 1.000479D+00
+              MO Center= -2.5D-01,  5.3D-01, -5.7D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.990560  1 C  py                 4     -0.816696  1 C  py         
+     9     -0.605323  1 C  pz                 5      0.519157  1 C  pz         
+     7      0.413784  1 C  px                 6      0.321058  1 C  s          
+    21     -0.322577  4 H  s                 19     -0.319973  3 H  s          
+    32      0.320245  6 Cl py                34      0.275772  6 Cl s          
+
+
+ center of mass
+ --------------
+ x =   0.66658018 y =   0.56785604 z =   1.43748415
+
+ moments of inertia (a.u.)
+ ------------------
+        1114.999906235827           0.946999606643         -62.406551400284
+           0.946999606643         208.979485277296        -175.494064306133
+         -62.406551400284        -175.494064306133         981.555375949259
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.41   1.99  0.41  1.38  1.16  1.47
+    2 F    9     9.95   1.98  0.41  2.48  1.60  3.47
+    3 H    1     0.71   0.43  0.28
+    4 H    1     0.64   0.45  0.20
+    5 H    1     0.64   0.43  0.21
+    6 Cl  17    17.65   2.00  1.96  5.91  1.08  2.92  0.95  2.83
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -2.133144      0.000000     20.910365
+     1   0 1 0     -3.261872      0.000000     20.027249
+     1   0 0 1     -4.906498      0.000000     45.537175
+
+     2   2 0 0    -20.158085      0.000000     36.955260
+     2   1 1 0     -5.276982      0.000000      9.659805
+     2   1 0 1     -4.587180      0.000000     61.680840
+     2   0 2 0    -58.287839      0.000000    465.690244
+     2   0 1 1    -17.996125      0.000000    106.257830
+     2   0 0 2    -30.644820      0.000000    154.032744
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.586878   0.984652  -1.114325    0.004827  -0.056041  -0.059295
+   2 F       1.086001   6.073391   3.347053    0.004833   0.010228   0.011158
+   3 H      -0.269673   2.758194   0.091706   -0.016971   0.034291   0.002365
+   4 H       0.773470   0.969735  -2.669889    0.022887   0.023631  -0.005148
+   5 H      -2.645975   0.685941  -0.755454   -0.028564   0.023394   0.027789
+   6 Cl      0.988223  -2.644415   1.496075    0.012988  -0.035503   0.023130
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     4
+ neb: final energy  -595.57653258108849     
+ neb: running bead                     5
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.54505727    0.93677823   -1.04802254     2.000
+     2    1.03995166    7.49503030    3.50213215     1.720
+     3   -0.03295181    2.95932490    0.39948953     1.300
+     4    0.75065461    0.98120309   -2.68805087     1.300
+     5   -2.68659663    0.38063153   -1.91508198     1.300
+     6    1.00475913   -3.07774452    1.48656663     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     21,     0 )       0
+    2 (     32,     0 )       0
+    3 (     17,     0 )       0
+    4 (     14,     0 )       0
+    5 (     17,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      129
+ molecular surface =    128.038 angstrom**2
+ molecular volume  =     77.218 angstrom**3
+ G(cav/disp)       =      1.500 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     385.0s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     385.0s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5136946941  1.11D-02  3.55D-03    385.0
+                 2     -595.5137064773  6.23D-04  4.50D-04    385.2
+                 3     -595.5137066525  1.72D-04  1.32D-04    385.4
+                 4     -595.5137066661  4.99D-05  3.88D-05    385.7
+                 5     -595.5137066644  1.45D-05  1.13D-05    385.8
+                 6     -595.5137066646  4.23D-06  3.30D-06    386.0
+                 7     -595.5137066622  1.23D-06  9.69D-07    386.2
+                 8     -595.5137066603  3.59D-07  2.73D-07    386.3
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5137066603
+ (electrostatic) solvation energy =       595.5137066603 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.513706660266
+      One-electron energy =   -963.006217296728
+      Two-electron energy =    299.756156118044
+ Nuclear repulsion energy =     61.783133514774
+             COSMO energy =      5.953221003644
+
+        Time for solution =      1.3s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0471
+    2  -25.7528
+    3  -11.3532
+    4  -10.4346
+    5   -7.8977
+    6   -7.8964
+    7   -7.8963
+    8   -1.1977
+    9   -1.0024
+   10   -0.9343
+   11   -0.5961
+   12   -0.5810
+   13   -0.4140
+   14   -0.4124
+   15   -0.4120
+   16   -0.3070
+   17   -0.3069
+   18   -0.3051
+   19    0.0101
+   20    0.1914
+   21    0.2633
+   22    0.2963
+   23    0.7115
+   24    0.7999
+   25    0.8170
+   26    0.8868
+   27    0.9369
+   28    1.0088
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.197734D+00
+              MO Center=  5.5D-01,  4.0D+00,  1.9D+00, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.842662  2 F  s                 10     -0.254355  2 F  s          
+    11      0.224834  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.002402D+00
+              MO Center=  4.5D-01, -1.4D+00,  6.4D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.547460  6 Cl s                 34      0.510535  6 Cl s          
+    26     -0.445340  6 Cl s                  6      0.189924  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.342510D-01
+              MO Center= -1.7D-01,  3.5D-01, -6.2D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.610417  1 C  s                  2      0.216710  1 C  s          
+     1     -0.200208  1 C  s                 34     -0.186945  6 Cl s          
+    30     -0.175203  6 Cl s                 21      0.162264  4 H  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.961436D-01
+              MO Center= -5.0D-01,  4.1D-01, -7.9D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.385592  1 C  px                 7      0.321124  1 C  px         
+    23     -0.217477  5 H  s                 21      0.209070  4 H  s          
+    24     -0.192673  5 H  s                 22      0.161752  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.809604D-01
+              MO Center= -2.0D-01,  8.3D-01, -3.4D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.318941  1 C  pz                 9      0.284507  1 C  pz         
+    19      0.228446  3 H  s                  4      0.220925  1 C  py         
+    20      0.220926  3 H  s                  8      0.212052  1 C  py         
+
+ Vector   13  Occ=2.000000D+00  E=-4.139876D-01
+              MO Center=  4.3D-01, -1.4D+00,  6.3D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.423275  6 Cl pz                37      0.414262  6 Cl pz         
+    32     -0.297481  6 Cl py                36     -0.297447  6 Cl py         
+    29     -0.200428  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.123948D-01
+              MO Center=  5.2D-01, -1.6D+00,  7.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.562198  6 Cl px                35      0.540753  6 Cl px         
+    27     -0.263899  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-4.119518D-01
+              MO Center=  5.1D-01, -1.6D+00,  7.5D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.423411  6 Cl py                36      0.410632  6 Cl py         
+    33      0.370387  6 Cl pz                37      0.352856  6 Cl pz         
+    28     -0.199690  6 Cl py                29     -0.173026  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.069628D-01
+              MO Center=  5.5D-01,  4.0D+00,  1.9D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.600895  2 F  px                12      0.465589  2 F  px         
+    17     -0.215420  2 F  py                13     -0.166972  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.069426D-01
+              MO Center=  5.5D-01,  4.0D+00,  1.9D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.534767  2 F  pz                14      0.414339  2 F  pz         
+    17     -0.298198  2 F  py                13     -0.231121  2 F  py         
+    16     -0.222080  2 F  px                12     -0.172097  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.051067D-01
+              MO Center=  5.5D-01,  3.9D+00,  1.8D+00, r^2= 5.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.535924  2 F  py                13      0.413672  2 F  py         
+    18      0.347481  2 F  pz                14      0.268111  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 1.008484D-02
+              MO Center= -1.3D-01,  6.4D-02, -2.5D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.485498  1 C  py                 6     -0.434620  1 C  s          
+     9     -0.346433  1 C  pz                 4      0.301353  1 C  py         
+    36      0.271588  6 Cl py                 5     -0.219077  1 C  pz         
+    32      0.207350  6 Cl py                37     -0.168014  6 Cl pz         
+     7     -0.166727  1 C  px                20      0.152256  3 H  s          
+
+ Vector   20  Occ=0.000000D+00  E= 1.913795D-01
+              MO Center= -4.4D-01,  1.0D+00, -2.7D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.191406  1 C  s                 20     -1.054111  3 H  s          
+    24     -0.752877  5 H  s                  8      0.495187  1 C  py         
+     7     -0.281290  1 C  px                22     -0.222129  4 H  s          
+     4      0.191112  1 C  py         
+
+ Vector   21  Occ=0.000000D+00  E= 2.633382D-01
+              MO Center= -8.8D-01,  6.0D-01, -6.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.330444  5 H  s                 20     -0.861858  3 H  s          
+     7      0.746275  1 C  px                 9      0.608005  1 C  pz         
+     8      0.557881  1 C  py                 6     -0.396828  1 C  s          
+     3      0.234467  1 C  px                 5      0.187864  1 C  pz         
+     4      0.180629  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 2.963233D-01
+              MO Center=  3.4D-01,  5.1D-01, -1.4D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.898904  4 H  s                  6     -1.075988  1 C  s          
+     9      0.826541  1 C  pz                 7     -0.772876  1 C  px         
+     5      0.204902  1 C  pz                 3     -0.199900  1 C  px         
+    24     -0.182796  5 H  s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.115345D-01
+              MO Center=  5.8D-01, -1.7D+00,  8.4D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.766241  6 Cl s                 34     -1.641684  6 Cl s          
+    26     -0.417030  6 Cl s                 32     -0.206374  6 Cl py         
+    36      0.190287  6 Cl py                 4     -0.181291  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 7.999307D-01
+              MO Center=  2.8D-01, -1.0D+00,  4.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.805678  6 Cl px                35     -0.731159  6 Cl px         
+    33     -0.656459  6 Cl pz                37      0.598139  6 Cl pz         
+     7     -0.440791  1 C  px                 9      0.398713  1 C  pz         
+     3      0.324553  1 C  px                21      0.313515  4 H  s          
+     5     -0.271662  1 C  pz                27     -0.234652  6 Cl px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.169929D-01
+              MO Center=  4.6D-01, -1.4D+00,  6.5D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.723218  6 Cl pz                37     -0.674080  6 Cl pz         
+    32      0.667404  6 Cl py                31      0.639115  6 Cl px         
+    36     -0.618607  6 Cl py                35     -0.595693  6 Cl px         
+     9     -0.214904  1 C  pz                29     -0.209377  6 Cl pz         
+    28     -0.193311  6 Cl py                27     -0.185016  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.868391D-01
+              MO Center=  4.0D-01, -1.3D+00,  5.6D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.966967  6 Cl py                36     -0.948066  6 Cl py         
+    33     -0.526052  6 Cl pz                37      0.512147  6 Cl pz         
+    31     -0.395339  6 Cl px                35      0.388609  6 Cl px         
+    28     -0.276976  6 Cl py                34     -0.267212  6 Cl s          
+    30      0.264679  6 Cl s                  4     -0.205668  1 C  py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.369159D-01
+              MO Center= -1.5D-01, -1.1D-01, -3.7D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.867568  1 C  px                 9     -0.864688  1 C  pz         
+     5      0.546017  1 C  pz                35     -0.541177  6 Cl px         
+     3     -0.523623  1 C  px                31      0.499134  6 Cl px         
+    21     -0.464218  4 H  s                 37      0.463677  6 Cl pz         
+    33     -0.446504  6 Cl pz                 6      0.249785  1 C  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.008802D+00
+              MO Center= -3.5D-01,  7.1D-01, -6.5D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.730183  1 C  pz                 7      0.641331  1 C  px         
+     4      0.630766  1 C  py                 8     -0.623256  1 C  py         
+     3     -0.537118  1 C  px                 5     -0.505311  1 C  pz         
+    34     -0.506507  6 Cl s                 23      0.404981  5 H  s          
+    30      0.381417  6 Cl s                 36     -0.316392  6 Cl py         
+
+
+ center of mass
+ --------------
+ x =   0.67208601 y =   0.73002144 z =   1.47419274
+
+ moments of inertia (a.u.)
+ ------------------
+        1566.869584613547           0.418110270784         -63.062327500438
+           0.418110270784         220.771245272012        -250.459335484392
+         -63.062327500438        -250.459335484392        1418.287292073899
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.34   1.99  0.39  1.27  1.21  1.48
+    2 F    9     9.99   1.98  0.41  2.48  1.61  3.50
+    3 H    1     0.67   0.33  0.34
+    4 H    1     0.66   0.45  0.21
+    5 H    1     0.66   0.37  0.29
+    6 Cl  17    17.69   2.00  1.96  5.91  1.08  2.91  0.95  2.87
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -2.136370      0.000000     21.201233
+     1   0 1 0     -4.381590      0.000000     25.075445
+     1   0 0 1     -5.406460      0.000000     46.299044
+
+     2   2 0 0    -20.549922      0.000000     36.460585
+     2   1 1 0     -5.759899      0.000000     14.132400
+     2   1 0 1     -3.526825      0.000000     64.711822
+     2   0 2 0    -79.573574      0.000000    681.742570
+     2   0 1 1    -23.581003      0.000000    150.382817
+     2   0 0 2    -31.502332      0.000000    165.595188
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.545057   0.936778  -1.048023    0.027625  -0.059956   0.012129
+   2 F       1.039952   7.495030   3.502132    0.001175   0.005677   0.004044
+   3 H      -0.032952   2.959325   0.399490    0.024371   0.083064   0.036239
+   4 H       0.750655   0.981203  -2.688051    0.000863   0.017261  -0.024970
+   5 H      -2.686597   0.380632  -1.915082   -0.068169  -0.009808  -0.050525
+   6 Cl      1.004759  -3.077745   1.486567    0.014134  -0.036237   0.023084
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     5
+ neb: final energy  -595.51370666026605     
+ neb: running bead                     6
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.62254336    0.91310959   -1.19460222     2.000
+     2    1.59009758    8.62788137    4.14387099     1.720
+     3    0.21085959    3.36679691    0.59991811     1.300
+     4    0.76094625    0.98814369   -2.70924756     1.300
+     5   -3.04184986   -0.04122994   -2.32258624     1.300
+     6    1.53536400   -4.05558543    1.75326162     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     22,     0 )       0
+    4 (     12,     0 )       0
+    5 (     20,     0 )       0
+    6 (     30,     0 )       0
+ number of -cosmo- surface points =      142
+ molecular surface =    142.355 angstrom**2
+ molecular volume  =     85.658 angstrom**3
+ G(cav/disp)       =      1.572 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     386.5s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     386.5s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.3703862317  1.12D-02  4.05D-03    386.5
+                 2     -595.3703976350  3.39D-04  1.82D-04    386.7
+                 3     -595.3703976653  4.86D-05  2.34D-05    386.9
+                 4     -595.3703976657  9.90D-06  5.84D-06    387.2
+                 5     -595.3703976559  2.52D-06  1.74D-06    387.3
+                 6     -595.3703976747  7.31D-07  5.02D-07    387.5
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.3703976747
+ (electrostatic) solvation energy =       595.3703976747 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.370397674729
+      One-electron energy =   -943.462981907128
+      Two-electron energy =    290.453040278849
+ Nuclear repulsion energy =     51.696897059847
+             COSMO energy =      5.942646893704
+
+        Time for solution =      1.0s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9935
+    2  -25.7457
+    3  -11.3962
+    4  -10.3822
+    5   -7.8452
+    6   -7.8449
+    7   -7.8447
+    8   -1.1934
+    9   -0.9568
+   10   -0.9306
+   11   -0.5821
+   12   -0.5296
+   13   -0.3774
+   14   -0.3759
+   15   -0.3736
+   16   -0.3023
+   17   -0.3023
+   18   -0.3020
+   19   -0.0287
+   20    0.0686
+   21    0.1724
+   22    0.2938
+   23    0.7114
+   24    0.8257
+   25    0.8335
+   26    0.8559
+   27    0.9020
+   28    0.9921
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.193388D+00
+              MO Center=  8.4D-01,  4.6D+00,  2.2D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843319  2 F  s                 10     -0.254356  2 F  s          
+    11      0.224321  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.567557D-01
+              MO Center=  7.6D-01, -2.0D+00,  8.3D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.545215  6 Cl s                 34      0.543820  6 Cl s          
+    26     -0.453797  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.306161D-01
+              MO Center= -1.0D-01,  3.7D-01, -8.0D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.613960  1 C  s                  2      0.229965  1 C  s          
+     1     -0.203766  1 C  s                 21      0.198097  4 H  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.820688D-01
+              MO Center= -5.7D-01,  4.0D-01, -7.8D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.353824  1 C  px                 7      0.303905  1 C  px         
+     6     -0.251196  1 C  s                 21      0.220778  4 H  s          
+     5     -0.201124  1 C  pz                24     -0.190808  5 H  s          
+    22      0.166585  4 H  s                 23     -0.161333  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.296216D-01
+              MO Center= -3.1D-01,  8.1D-01, -4.0D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.296929  1 C  pz                 5      0.277397  1 C  pz         
+    20      0.246751  3 H  s                  8      0.243620  1 C  py         
+     4      0.210479  1 C  py                19      0.185203  3 H  s          
+     7      0.152029  1 C  px         
+
+ Vector   13  Occ=2.000000D+00  E=-3.774084D-01
+              MO Center=  8.1D-01, -2.1D+00,  9.3D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.507503  6 Cl px                31      0.492120  6 Cl px         
+    27     -0.234316  6 Cl px                36      0.202473  6 Cl py         
+    32      0.194329  6 Cl py                37     -0.184483  6 Cl pz         
+    33     -0.177697  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-3.759487D-01
+              MO Center=  8.0D-01, -2.1D+00,  9.1D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.541011  6 Cl pz                33      0.523047  6 Cl pz         
+    29     -0.249276  6 Cl pz                35      0.189237  6 Cl px         
+    31      0.181232  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.736174D-01
+              MO Center=  7.8D-01, -2.1D+00,  8.9D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.531715  6 Cl py                32      0.511081  6 Cl py         
+    28     -0.243989  6 Cl py                35     -0.194239  6 Cl px         
+    31     -0.185982  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.023243D-01
+              MO Center=  8.4D-01,  4.6D+00,  2.2D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.509561  2 F  px                12      0.393626  2 F  px         
+    17     -0.307044  2 F  py                18      0.267168  2 F  pz         
+    13     -0.237190  2 F  py                14      0.206380  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.023224D-01
+              MO Center=  8.4D-01,  4.6D+00,  2.2D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.480388  2 F  pz                16     -0.383327  2 F  px         
+    14      0.371090  2 F  pz                12     -0.296115  2 F  px         
+    17     -0.218160  2 F  py                13     -0.168528  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.019798D-01
+              MO Center=  8.4D-01,  4.6D+00,  2.2D+00, r^2= 4.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.532215  2 F  py                13      0.410873  2 F  py         
+    18      0.350820  2 F  pz                14      0.270827  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-2.873985D-02
+              MO Center= -2.8D-01,  4.3D-01, -4.1D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.413026  1 C  s                  8     -0.403686  1 C  py         
+     9      0.340773  1 C  pz                20     -0.319964  3 H  s          
+     4     -0.263329  1 C  py                24     -0.241408  5 H  s          
+     5      0.231901  1 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 6.858774D-02
+              MO Center= -3.8D-01,  1.0D+00, -3.2D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.717694  3 H  s                  6     -0.591399  1 C  s          
+     8     -0.464433  1 C  py                24      0.462942  5 H  s          
+     4     -0.256743  1 C  py                 7      0.255987  1 C  px         
+    19      0.186984  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 1.724229D-01
+              MO Center= -9.4D-01,  4.4D-01, -7.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.009724  5 H  s                 20     -0.576988  3 H  s          
+     7      0.554950  1 C  px                 9      0.453083  1 C  pz         
+     8      0.422466  1 C  py                 6     -0.320653  1 C  s          
+     3      0.252824  1 C  px                 4      0.199509  1 C  py         
+     5      0.197576  1 C  pz                23      0.158993  5 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 2.937988D-01
+              MO Center=  4.0D-01,  5.2D-01, -1.4D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.962854  4 H  s                  6     -1.249979  1 C  s          
+     9      0.779458  1 C  pz                 7     -0.764240  1 C  px         
+     3     -0.204347  1 C  px                 5      0.190008  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.113984D-01
+              MO Center=  6.7D-01, -1.8D+00,  7.0D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.724100  6 Cl s                 34     -1.582135  6 Cl s          
+    26     -0.413664  6 Cl s                  4     -0.286334  1 C  py         
+     5      0.184960  1 C  pz                 8      0.155675  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.256936D-01
+              MO Center=  6.0D-01, -1.7D+00,  6.8D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.781180  6 Cl py                36     -0.689681  6 Cl py         
+    33     -0.628202  6 Cl pz                37      0.559001  6 Cl pz         
+    30     -0.480669  6 Cl s                 34      0.464352  6 Cl s          
+     4     -0.406090  1 C  py                 7     -0.311961  1 C  px         
+     8      0.276584  1 C  py                 3      0.266777  1 C  px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.334753D-01
+              MO Center=  3.4D-01, -1.1D+00,  3.1D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.770160  6 Cl px                35     -0.701087  6 Cl px         
+     9      0.650917  1 C  pz                 7     -0.520287  1 C  px         
+    33     -0.490678  6 Cl pz                 5     -0.462120  1 C  pz         
+    37      0.453703  6 Cl pz                21      0.350534  4 H  s          
+     3      0.297308  1 C  px                32     -0.253240  6 Cl py         
+
+ Vector   26  Occ=0.000000D+00  E= 8.559048D-01
+              MO Center=  7.7D-01, -2.0D+00,  8.7D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.731223  6 Cl px                32      0.705471  6 Cl py         
+    35     -0.681011  6 Cl px                33      0.673850  6 Cl pz         
+    36     -0.655898  6 Cl py                37     -0.627437  6 Cl pz         
+    27     -0.212005  6 Cl px                28     -0.204605  6 Cl py         
+    29     -0.195367  6 Cl pz                 9     -0.178903  1 C  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.019559D-01
+              MO Center=  9.4D-02, -6.2D-01,  8.8D-02, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.816814  1 C  pz                 7     -0.723528  1 C  px         
+    33      0.569162  6 Cl pz                31     -0.564202  6 Cl px         
+    35      0.544574  6 Cl px                37     -0.545485  6 Cl pz         
+     5     -0.505407  1 C  pz                21      0.444647  4 H  s          
+     3      0.420659  1 C  px                 6     -0.267891  1 C  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.921094D-01
+              MO Center= -3.9D-01,  6.3D-01, -4.7D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20     -0.912054  3 H  s                 24      0.897012  5 H  s          
+     7      0.867734  1 C  px                 8      0.844206  1 C  py         
+     9      0.652304  1 C  pz                 4     -0.583508  1 C  py         
+     3     -0.563986  1 C  px                19      0.468898  3 H  s          
+     5     -0.460873  1 C  pz                23     -0.384725  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   1.07757182 y =   0.54212452 z =   1.75725997
+
+ moments of inertia (a.u.)
+ ------------------
+        2242.552508564676           2.626282306484        -102.771223853319
+           2.626282306484         315.971099042997        -351.220567009273
+        -102.771223853319        -351.220567009273        2056.510064067868
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.24   1.99  0.41  1.14  1.28  1.42
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.51
+    3 H    1     0.58   0.21  0.37
+    4 H    1     0.64   0.47  0.17
+    5 H    1     0.60   0.26  0.35
+    6 Cl  17    17.93   2.00  1.96  5.91  1.05  2.92  0.99  3.10
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -3.603540      0.000000     34.606762
+     1   0 1 0     -3.507361      0.000000     18.498348
+     1   0 0 1     -7.051950      0.000000     55.500757
+
+     2   2 0 0    -22.629701      0.000000     75.032230
+     2   1 1 0     -7.361619      0.000000     15.793521
+     2   1 0 1     -6.780645      0.000000    114.656660
+     2   0 2 0   -105.430900      0.000000    966.891240
+     2   0 1 1    -29.265829      0.000000    193.790528
+     2   0 0 2    -37.001605      0.000000    228.458526
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.622543   0.913110  -1.194602    0.067508  -0.042502  -0.048490
+   2 F       1.590098   8.627881   4.143871    0.000253   0.000926   0.000617
+   3 H       0.210860   3.366797   0.599918    0.031604   0.084049   0.040933
+   4 H       0.760946   0.988144  -2.709248   -0.015431  -0.022134   0.006058
+   5 H      -3.041850  -0.041230  -2.322586   -0.081791  -0.024932  -0.055113
+   6 Cl      1.535364  -4.055585   1.753262   -0.002144   0.004594   0.055995
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     6
+ neb: final energy  -595.37039767472891     
+ neb: running bead                     7
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.59610212    0.82345288   -1.23391796     2.000
+     2    1.93293784    9.85713724    4.92674683     1.720
+     3    0.35881024    3.75240825    0.92284154     1.300
+     4    0.76102943    0.98439253   -2.72413918     1.300
+     5   -3.35164051   -0.06968950   -2.81320026     1.300
+     6    2.00302948   -4.97987358    2.45221879     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     27,     0 )       0
+    2 (     32,     0 )       0
+    3 (     23,     0 )       0
+    4 (     12,     0 )       0
+    5 (     22,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      148
+ molecular surface =    153.124 angstrom**2
+ molecular volume  =     91.826 angstrom**3
+ G(cav/disp)       =      1.626 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     387.7s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     387.7s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.2566564389  8.15D-03  3.13D-03    387.7
+                 2     -595.2566651923  2.03D-04  1.37D-04    387.9
+                 3     -595.2566652098  7.73D-05  5.99D-05    388.2
+                 4     -595.2566652114  3.59D-05  2.79D-05    388.4
+                 5     -595.2566652168  1.68D-05  1.31D-05    388.6
+                 6     -595.2566652027  7.92D-06  6.19D-06    388.8
+                 7     -595.2566652048  3.73D-06  2.92D-06    389.0
+                 8     -595.2566652052  1.75D-06  1.39D-06    389.1
+                 9     -595.2566652085  8.27D-07  6.62D-07    389.2
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.2566652085
+ (electrostatic) solvation energy =       595.2566652085 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.256665208509
+      One-electron energy =   -929.262756762060
+      Two-electron energy =    283.589233944716
+ Nuclear repulsion energy =     44.384155099459
+             COSMO energy =      6.032702509376
+
+        Time for solution =      1.6s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9798
+    2  -25.7447
+    3  -11.3848
+    4  -10.3692
+    5   -7.8321
+    6   -7.8321
+    7   -7.8321
+    8   -1.1928
+    9   -0.9472
+   10   -0.9135
+   11   -0.5430
+   12   -0.4588
+   13   -0.3693
+   14   -0.3692
+   15   -0.3684
+   16   -0.3017
+   17   -0.3017
+   18   -0.3017
+   19   -0.0572
+   20    0.0373
+   21    0.1054
+   22    0.3037
+   23    0.7240
+   24    0.8321
+   25    0.8585
+   26    0.8653
+   27    0.8870
+   28    0.9788
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.192789D+00
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843397  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224246  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.471932D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 8.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.564032  6 Cl s                 30      0.554870  6 Cl s          
+    26     -0.465081  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.134786D-01
+              MO Center= -7.7D-02,  4.7D-01, -9.6D-01, r^2= 8.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.609410  1 C  s                  2      0.238136  1 C  s          
+    21      0.224605  4 H  s                  1     -0.206028  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.430293D-01
+              MO Center= -5.6D-01,  4.3D-01, -7.1D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.374758  1 C  s                  3     -0.320428  1 C  px         
+     7     -0.276729  1 C  px                 5      0.243640  1 C  pz         
+    21     -0.218669  4 H  s                  9      0.187523  1 C  pz         
+    24      0.187721  5 H  s                 22     -0.181199  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-4.587966D-01
+              MO Center= -4.3D-01,  7.3D-01, -5.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.300779  1 C  pz                20      0.266920  3 H  s          
+     5      0.252912  1 C  pz                 8      0.227297  1 C  py         
+    24     -0.226198  5 H  s                  7      0.199076  1 C  px         
+     4      0.177367  1 C  py                19      0.155439  3 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-3.693342D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.430373  6 Cl pz                33      0.408737  6 Cl pz         
+    35     -0.390439  6 Cl px                31     -0.371460  6 Cl px         
+    29     -0.195509  6 Cl pz                27      0.177609  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-3.691951D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.352474  6 Cl py                32      0.335336  6 Cl py         
+    35      0.329799  6 Cl px                37      0.324546  6 Cl pz         
+    31      0.313717  6 Cl px                33      0.308719  6 Cl pz         
+    28     -0.160338  6 Cl py                27     -0.150006  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.683847D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.461037  6 Cl py                32      0.436809  6 Cl py         
+    35     -0.277569  6 Cl px                31     -0.263486  6 Cl px         
+    37     -0.218914  6 Cl pz                28     -0.209056  6 Cl py         
+    33     -0.206780  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.016759D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.415548  2 F  pz                16      0.383081  2 F  px         
+    17     -0.325620  2 F  py                14      0.320862  2 F  pz         
+    12      0.295794  2 F  px                13     -0.251429  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.016755D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.516620  2 F  px                12      0.398906  2 F  px         
+    18     -0.377900  2 F  pz                14     -0.291795  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.016544D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.551058  2 F  py                13      0.425475  2 F  py         
+    18      0.331614  2 F  pz                14      0.256038  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-5.722537D-02
+              MO Center= -3.6D-01,  9.1D-01, -2.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.526273  3 H  s                  6     -0.440642  1 C  s          
+    24      0.363697  5 H  s                  9     -0.245234  1 C  pz         
+     8      0.232567  1 C  py                19      0.205146  3 H  s          
+     5     -0.195583  1 C  pz                 4      0.150552  1 C  py         
+
+ Vector   20  Occ=0.000000D+00  E= 3.729978D-02
+              MO Center= -2.6D-01,  7.7D-01, -4.4D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.601226  1 C  py                20     -0.463481  3 H  s          
+     4      0.359320  1 C  py                 7     -0.242958  1 C  px         
+     6      0.204051  1 C  s                 24     -0.203093  5 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 1.054145D-01
+              MO Center= -9.9D-01,  3.8D-01, -9.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.811377  5 H  s                  7      0.474497  1 C  px         
+     9      0.393264  1 C  pz                20     -0.387147  3 H  s          
+     3      0.271345  1 C  px                 8      0.249022  1 C  py         
+     6     -0.237689  1 C  s                  5      0.214527  1 C  pz         
+    23      0.190882  5 H  s                  4      0.151653  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 3.036612D-01
+              MO Center=  4.2D-01,  5.2D-01, -1.5D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      2.017412  4 H  s                  6     -1.318852  1 C  s          
+     9      0.798712  1 C  pz                 7     -0.742023  1 C  px         
+     3     -0.200310  1 C  px                 5      0.195441  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.239860D-01
+              MO Center=  9.8D-01, -2.4D+00,  1.2D+00, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.813012  6 Cl s                 34     -1.670234  6 Cl s          
+    26     -0.433376  6 Cl s                  4     -0.175320  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.321264D-01
+              MO Center=  7.6D-01, -2.0D+00,  8.9D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.823204  6 Cl py                36     -0.746756  6 Cl py         
+    33     -0.510937  6 Cl pz                37      0.463402  6 Cl pz         
+     4     -0.435706  1 C  py                31     -0.375147  6 Cl px         
+    35      0.340351  6 Cl px                 8      0.331497  1 C  py         
+    30     -0.317370  6 Cl s                  5      0.311654  1 C  pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.585372D-01
+              MO Center=  6.8D-01, -1.8D+00,  8.0D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.786452  6 Cl px                33     -0.724491  6 Cl pz         
+    35     -0.727953  6 Cl px                37      0.670827  6 Cl pz         
+     7     -0.507549  1 C  px                 9      0.491100  1 C  pz         
+    21      0.314425  4 H  s                  3      0.312387  1 C  px         
+     5     -0.280057  1 C  pz                27     -0.228483  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.652980D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.755339  6 Cl py                33      0.709676  6 Cl pz         
+    36     -0.701934  6 Cl py                31      0.687462  6 Cl px         
+    37     -0.659473  6 Cl pz                35     -0.638832  6 Cl px         
+    28     -0.219177  6 Cl py                29     -0.205930  6 Cl pz         
+    27     -0.199484  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 8.870262D-01
+              MO Center=  9.5D-03, -4.1D-01, -6.5D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.850563  1 C  px                 9     -0.844492  1 C  pz         
+    21     -0.525700  4 H  s                 31      0.517709  6 Cl px         
+     3     -0.508191  1 C  px                35     -0.487083  6 Cl px         
+     5      0.480811  1 C  pz                33     -0.377525  6 Cl pz         
+     6      0.365440  1 C  s                 37      0.354657  6 Cl pz         
+
+ Vector   28  Occ=0.000000D+00  E= 9.787683D-01
+              MO Center=  6.0D-02, -4.2D-01, -1.2D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.785091  1 C  py                 8     -0.736666  1 C  py         
+    32      0.524148  6 Cl py                36     -0.519987  6 Cl py         
+     3     -0.353324  1 C  px                33     -0.349125  6 Cl pz         
+    37      0.346201  6 Cl pz                 7      0.341284  1 C  px         
+     5     -0.326483  1 C  pz                 9      0.314545  1 C  pz         
+
+
+ center of mass
+ --------------
+ x =   1.41126033 y =   0.40171269 z =   2.31761525
+
+ moments of inertia (a.u.)
+ ------------------
+        3060.755009718118          29.482799435928        -143.607355143365
+          29.482799435928         425.612537434766        -420.161225134815
+        -143.607355143365        -420.161225134815        2815.493160869926
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.19   1.99  0.43  1.08  1.32  1.37
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.52   0.15  0.37
+    4 H    1     0.67   0.48  0.18
+    5 H    1     0.63   0.20  0.42
+    6 Cl  17    17.99   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -4.498046      0.000000     45.639528
+     1   0 1 0     -3.142552      0.000000     13.664213
+     1   0 0 1     -8.677531      0.000000     74.010435
+
+     2   2 0 0    -25.108834      0.000000    115.905830
+     2   1 1 0     -8.187067      0.000000      1.290888
+     2   1 0 1    -11.073452      0.000000    181.309647
+     2   0 2 0   -135.501881      0.000000   1315.176687
+     2   0 1 1    -35.591545      0.000000    224.353871
+     2   0 0 2    -46.265632      0.000000    346.004906
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.596102   0.823453  -1.233918    0.070499  -0.065749   0.012507
+   2 F       1.932938   9.857137   4.926747    0.000041   0.000120   0.000109
+   3 H       0.358810   3.752408   0.922842    0.022084   0.068572   0.034488
+   4 H       0.761029   0.984393  -2.724139   -0.018079   0.014639   0.006863
+   5 H      -3.351641  -0.069690  -2.813200   -0.075492  -0.015441  -0.055617
+   6 Cl      2.003029  -4.979874   2.452219    0.000948  -0.002141   0.001649
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     7
+ neb: final energy  -595.25666520850882     
+ neb: running bead                     8
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.58400217    0.78947634   -1.24640281     2.000
+     2    2.33563382   11.09856132    5.73872918     1.720
+     3    0.49570732    4.17931829    1.20207463     1.300
+     4    0.70803595    1.03114599   -2.82428418     1.300
+     5   -3.68663544   -0.18572045   -3.35375626     1.300
+     6    2.39312196   -5.90065209    3.12282669     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     27,     0 )       0
+    2 (     32,     0 )       0
+    3 (     27,     0 )       0
+    4 (     14,     0 )       0
+    5 (     23,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      155
+ molecular surface =    161.937 angstrom**2
+ molecular volume  =     96.871 angstrom**3
+ G(cav/disp)       =      1.670 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     389.4s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     389.5s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.1635324747  4.37D-03  1.32D-03    389.5
+                 2     -595.1635367947  1.40D-04  6.91D-05    389.7
+                 3     -595.1635368045  3.53D-05  2.64D-05    390.0
+                 4     -595.1635368044  1.66D-05  9.70D-06    390.3
+                 5     -595.1635367934  7.27D-06  6.36D-06    390.5
+                 6     -595.1635368246  2.77D-06  2.17D-06    390.7
+                 7     -595.1635368002  1.21D-06  7.92D-07    390.9
+                 8     -595.1635368154  5.93D-07  5.28D-07    391.0
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.1635368154
+ (electrostatic) solvation energy =       595.1635368154 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.163536815404
+      One-electron energy =   -918.496448624784
+      Two-electron energy =    278.361025966927
+ Nuclear repulsion energy =     38.864170702462
+             COSMO energy =      6.107715139992
+
+        Time for solution =      1.6s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9778
+    2  -25.7449
+    3  -11.3630
+    4  -10.3674
+    5   -7.8303
+    6   -7.8303
+    7   -7.8303
+    8   -1.1930
+    9   -0.9462
+   10   -0.8896
+   11   -0.5083
+   12   -0.3954
+   13   -0.3683
+   14   -0.3683
+   15   -0.3683
+   16   -0.3019
+   17   -0.3019
+   18   -0.3019
+   19   -0.0895
+   20    0.0381
+   21    0.0551
+   22    0.3035
+   23    0.7296
+   24    0.8592
+   25    0.8666
+   26    0.8668
+   27    0.9029
+   28    0.9502
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.192994D+00
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.461973D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 8.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.565232  6 Cl s                 30      0.554651  6 Cl s          
+    26     -0.465345  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.895983D-01
+              MO Center= -5.6D-02,  4.7D-01, -1.0D+00, r^2= 8.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.600889  1 C  s                  2      0.240514  1 C  s          
+    21      0.229035  4 H  s                  1     -0.205074  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.082765D-01
+              MO Center= -4.6D-01,  4.5D-01, -6.1D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.461086  1 C  s                  5      0.300809  1 C  pz         
+     3     -0.272887  1 C  px                 9      0.249820  1 C  pz         
+     7     -0.235202  1 C  px                21     -0.218171  4 H  s          
+    22     -0.201320  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-3.953906D-01
+              MO Center= -6.6D-01,  5.9D-01, -7.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.338614  5 H  s                  9     -0.275556  1 C  pz         
+    20     -0.260677  3 H  s                  7     -0.247025  1 C  px         
+     8     -0.210299  1 C  py                 5     -0.206842  1 C  pz         
+     3     -0.181907  1 C  px                23      0.167247  5 H  s          
+     4     -0.151867  1 C  py         
+
+ Vector   13  Occ=2.000000D+00  E=-3.683209D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.477253  6 Cl px                31      0.452568  6 Cl px         
+    37     -0.330454  6 Cl pz                33     -0.313384  6 Cl pz         
+    27     -0.216548  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-3.683101D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.419820  6 Cl pz                33      0.398069  6 Cl pz         
+    35      0.316620  6 Cl px                31      0.300223  6 Cl px         
+    36      0.250763  6 Cl py                32      0.237918  6 Cl py         
+    29     -0.190475  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-3.682839D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.523380  6 Cl py                32      0.495978  6 Cl py         
+    28     -0.237354  6 Cl py                37     -0.232322  6 Cl pz         
+    33     -0.220051  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.018852D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.494172  2 F  py                18      0.385494  2 F  pz         
+    13      0.381556  2 F  py                14      0.297644  2 F  pz         
+    16      0.180728  2 F  px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.018779D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.523961  2 F  pz                14      0.404562  2 F  pz         
+    17     -0.339954  2 F  py                13     -0.262486  2 F  py         
+    16     -0.188061  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.018777D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.597864  2 F  px                12      0.461625  2 F  px         
+    17     -0.256316  2 F  py                13     -0.197907  2 F  py         
+
+ Vector   19  Occ=0.000000D+00  E=-8.950631D-02
+              MO Center= -3.7D-01,  1.3D+00, -1.4D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.595268  3 H  s                 24      0.398301  5 H  s          
+     6     -0.323473  1 C  s                 19      0.251314  3 H  s          
+    23      0.150095  5 H  s          
+
+ Vector   20  Occ=0.000000D+00  E= 3.808286D-02
+              MO Center= -2.4D-01,  6.2D-01, -5.1D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.657760  1 C  py                 4      0.399711  1 C  py         
+    20     -0.327281  3 H  s                  7     -0.186732  1 C  px         
+
+ Vector   21  Occ=0.000000D+00  E= 5.509908D-02
+              MO Center= -9.6D-01,  3.6D-01, -1.0D+00, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.650379  5 H  s                  7      0.463693  1 C  px         
+     9      0.362130  1 C  pz                 3      0.297503  1 C  px         
+    20     -0.277848  3 H  s                  5      0.225980  1 C  pz         
+    23      0.194091  5 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 3.034982D-01
+              MO Center=  3.8D-01,  5.5D-01, -1.5D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.965668  4 H  s                  6     -1.277392  1 C  s          
+     9      0.821567  1 C  pz                 7     -0.673105  1 C  px         
+     5      0.213952  1 C  pz                 3     -0.188346  1 C  px         
+
+ Vector   23  Occ=0.000000D+00  E= 7.295971D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.858185  6 Cl s                 34     -1.713648  6 Cl s          
+    26     -0.443632  6 Cl s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.591527D-01
+              MO Center=  1.1D+00, -2.8D+00,  1.4D+00, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.930108  6 Cl py                36     -0.860604  6 Cl py         
+    33     -0.575824  6 Cl pz                37      0.532782  6 Cl pz         
+    31     -0.446791  6 Cl px                35      0.413415  6 Cl px         
+    28     -0.270266  6 Cl py                 4     -0.262396  1 C  py         
+     9     -0.220939  1 C  pz                 8      0.212201  1 C  py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.665610D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.939678  6 Cl px                35     -0.872921  6 Cl px         
+    33     -0.814499  6 Cl pz                37      0.756633  6 Cl pz         
+    27     -0.272705  6 Cl px                29      0.236377  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.667877D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.768758  6 Cl py                33      0.725423  6 Cl pz         
+    36     -0.714224  6 Cl py                37     -0.673962  6 Cl pz         
+    31      0.664240  6 Cl px                35     -0.617119  6 Cl px         
+    28     -0.223094  6 Cl py                29     -0.210519  6 Cl pz         
+    27     -0.192763  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.029420D-01
+              MO Center= -3.5D-01,  3.1D-01, -5.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     -0.988265  1 C  pz                 7      0.920867  1 C  px         
+    21     -0.595748  4 H  s                  3     -0.587132  1 C  px         
+     5      0.575102  1 C  pz                 6      0.406864  1 C  s          
+    22     -0.273536  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.501597D-01
+              MO Center= -1.5D-01,  7.3D-02, -4.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.905180  1 C  py                 8     -0.782647  1 C  py         
+     3     -0.445191  1 C  px                 7      0.422865  1 C  px         
+     5     -0.290020  1 C  pz                32      0.278868  6 Cl py         
+    36     -0.269508  6 Cl py                 9      0.238747  1 C  pz         
+    33     -0.192747  6 Cl pz                37      0.186254  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   1.71831332 y =   0.27617724 z =   2.87367025
+
+ moments of inertia (a.u.)
+ ------------------
+        4015.089227517432          36.073653563865        -195.093169811346
+          36.073653563865         555.190246567425        -501.872053327877
+        -195.093169811346        -501.872053327877        3697.396385951834
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.18   1.99  0.45  1.03  1.37  1.33
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.43   0.11  0.32
+    4 H    1     0.70   0.48  0.22
+    5 H    1     0.70   0.18  0.51
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -5.103209      0.000000     55.716873
+     1   0 1 0     -2.783369      0.000000      9.337568
+     1   0 0 1     -9.980046      0.000000     92.282234
+
+     2   2 0 0    -28.504080      0.000000    162.840897
+     2   1 1 0    -10.253251      0.000000     -6.036931
+     2   1 0 1    -16.832336      0.000000    263.005988
+     2   0 2 0   -168.320554      0.000000   1722.807480
+     2   0 1 1    -42.981899      0.000000    256.801035
+     2   0 0 2    -57.725143      0.000000    492.172270
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.584002   0.789476  -1.246403    0.056087  -0.045328   0.024466
+   2 F       2.335634  11.098561   5.738729    0.000027   0.000061   0.000067
+   3 H       0.495707   4.179318   1.202075    0.013117   0.048850   0.023907
+   4 H       0.708036   1.031146  -2.824284   -0.008125   0.009076  -0.000257
+   5 H      -3.686635  -0.185720  -3.353756   -0.061133  -0.012356  -0.048509
+   6 Cl      2.393122  -5.900652   3.122827    0.000027  -0.000303   0.000326
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     8
+ neb: final energy  -595.16353681540375     
+ neb: running bead                     9
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.56625201    0.75452010   -1.25483706     2.000
+     2    2.69683441   12.54301947    6.47333151     1.720
+     3    0.62215105    4.69394029    1.47183809     1.300
+     4    0.65353749    1.06854512   -2.93467317     1.300
+     5   -4.00991601   -0.35025908   -3.86904574     1.300
+     6    2.63009266   -6.81865771    3.47414986     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     29,     0 )       0
+    4 (     15,     0 )       0
+    5 (     27,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      161
+ molecular surface =    168.351 angstrom**2
+ molecular volume  =    100.290 angstrom**3
+ G(cav/disp)       =      1.702 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     391.2s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     391.2s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.0944792501  3.13D-03  1.26D-03    391.3
+                 2     -595.0944810644  1.62D-04  1.36D-04    391.5
+                 3     -595.0944811037  1.24D-04  9.22D-05    391.9
+                 4     -595.0944811171  5.99D-05  4.60D-05    392.2
+                 5     -595.0944811181  4.06D-05  3.53D-05    392.5
+                 6     -595.0944811223  2.26D-05  1.53D-05    392.8
+                 7     -595.0944811249  1.17D-05  9.70D-06    393.0
+                 8     -595.0944811357  9.39D-06  5.39D-06    393.3
+                 9     -595.0944811237  5.27D-06  3.71D-06    393.5
+                10     -595.0944811108  4.41D-06  2.07D-06    393.7
+                11     -595.0944811153  2.27D-06  1.76D-06    393.9
+                12     -595.0944811212  1.06D-06  7.77D-07    394.1
+                13     -595.0944811345  8.63D-07  4.89D-07    394.3
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.0944811345
+ (electrostatic) solvation energy =       595.0944811345 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.094481134487
+      One-electron energy =   -910.260451242756
+      Two-electron energy =    274.320573633050
+ Nuclear repulsion energy =     34.769181410160
+             COSMO energy =      6.076215065058
+
+        Time for solution =      3.1s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9778
+    2  -25.7453
+    3  -11.3564
+    4  -10.3674
+    5   -7.8303
+    6   -7.8303
+    7   -7.8303
+    8   -1.1934
+    9   -0.9463
+   10   -0.8780
+   11   -0.4987
+   12   -0.3684
+   13   -0.3684
+   14   -0.3684
+   15   -0.3432
+   16   -0.3023
+   17   -0.3023
+   18   -0.3023
+   19   -0.1110
+   20    0.0174
+   21    0.0373
+   22    0.2954
+   23    0.7300
+   24    0.8657
+   25    0.8667
+   26    0.8667
+   27    0.9181
+   28    0.9229
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.193417D+00
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.462801D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 8.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.565312  6 Cl s                 30      0.554588  6 Cl s          
+    26     -0.465337  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.779588D-01
+              MO Center= -5.3D-02,  4.7D-01, -1.0D+00, r^2= 8.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.600232  1 C  s                  2      0.246472  1 C  s          
+    21      0.226627  4 H  s                  1     -0.205904  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-4.986700D-01
+              MO Center= -3.8D-01,  4.2D-01, -5.7D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.500383  1 C  s                  5      0.343573  1 C  pz         
+     9      0.292389  1 C  pz                 3     -0.233858  1 C  px         
+    21     -0.217646  4 H  s                 22     -0.214227  4 H  s          
+     7     -0.196086  1 C  px         
+
+ Vector   12  Occ=2.000000D+00  E=-3.684368D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.492585  6 Cl py                32      0.466859  6 Cl py         
+    37     -0.301808  6 Cl pz                33     -0.286046  6 Cl pz         
+    28     -0.223412  6 Cl py         
+
+ Vector   13  Occ=2.000000D+00  E=-3.684191D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.405203  6 Cl px                31      0.384116  6 Cl px         
+    37     -0.382046  6 Cl pz                33     -0.362171  6 Cl pz         
+    27     -0.183808  6 Cl px                29      0.173306  6 Cl pz         
+    36     -0.171375  6 Cl py                32     -0.162451  6 Cl py         
+
+ Vector   14  Occ=2.000000D+00  E=-3.684169D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.411726  6 Cl px                31      0.390306  6 Cl px         
+    37      0.320125  6 Cl pz                33      0.303468  6 Cl pz         
+    36      0.259836  6 Cl py                32      0.246326  6 Cl py         
+    27     -0.186770  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.431703D-01
+              MO Center= -1.1D+00,  3.2D-01, -1.2D+00, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.488770  5 H  s                  7     -0.270747  1 C  px         
+     9     -0.246713  1 C  pz                20     -0.195447  3 H  s          
+    23      0.190290  5 H  s                  3     -0.188910  1 C  px         
+     5     -0.171713  1 C  pz                 8     -0.171600  1 C  py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.023087D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.514692  2 F  py                13      0.397399  2 F  py         
+    18      0.369057  2 F  pz                14      0.284953  2 F  pz         
+    16      0.156094  2 F  px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.023003D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.486486  2 F  pz                14      0.375626  2 F  pz         
+    16     -0.363062  2 F  px                12     -0.280328  2 F  px         
+    17     -0.238724  2 F  py                13     -0.184324  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.023002D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.518934  2 F  px                12      0.400680  2 F  px         
+    17     -0.321835  2 F  py                13     -0.248495  2 F  py         
+    18      0.229350  2 F  pz                14      0.177086  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-1.109669D-01
+              MO Center= -1.0D-01,  1.9D+00,  2.4D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.654912  3 H  s                 24      0.327205  5 H  s          
+    19      0.302714  3 H  s                  6     -0.174714  1 C  s          
+
+ Vector   20  Occ=0.000000D+00  E= 1.740019D-02
+              MO Center= -8.8D-01,  3.9D-01, -1.0D+00, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.545638  5 H  s                  7      0.376378  1 C  px         
+     9      0.302491  1 C  pz                 8      0.283210  1 C  py         
+    20     -0.266183  3 H  s                  3      0.262371  1 C  px         
+     5      0.206726  1 C  pz                 4      0.193372  1 C  py         
+    23      0.173267  5 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.729465D-02
+              MO Center= -3.1D-01,  4.3D-01, -6.6D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.606244  1 C  py                 4      0.364010  1 C  py         
+     7     -0.329576  1 C  px                 3     -0.202752  1 C  px         
+
+ Vector   22  Occ=0.000000D+00  E= 2.953862D-01
+              MO Center=  3.3D-01,  5.6D-01, -1.5D+00, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.887406  4 H  s                  6     -1.206000  1 C  s          
+     9      0.827640  1 C  pz                 7     -0.604966  1 C  px         
+     5      0.233135  1 C  pz                 3     -0.177313  1 C  px         
+     8     -0.161237  1 C  py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.299601D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.861656  6 Cl s                 34     -1.716955  6 Cl s          
+    26     -0.444427  6 Cl s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.657308D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.993771  6 Cl py                36     -0.922778  6 Cl py         
+    33     -0.598824  6 Cl pz                37      0.556045  6 Cl pz         
+    31     -0.436748  6 Cl px                35      0.405550  6 Cl px         
+    28     -0.288444  6 Cl py                29      0.173810  6 Cl pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.666884D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.913239  6 Cl px                33     -0.844673  6 Cl pz         
+    35     -0.848396  6 Cl px                37      0.784697  6 Cl pz         
+    27     -0.265030  6 Cl px                29      0.245131  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.667017D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.738949  6 Cl py                31      0.728805  6 Cl px         
+    33      0.694256  6 Cl pz                36     -0.686485  6 Cl py         
+    35     -0.677062  6 Cl px                37     -0.644966  6 Cl pz         
+    28     -0.214449  6 Cl py                27     -0.211505  6 Cl px         
+    29     -0.201479  6 Cl pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.181238D-01
+              MO Center= -4.2D-01,  3.8D-01, -4.6D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.077848  1 C  pz                 7     -0.791524  1 C  px         
+     5     -0.704382  1 C  pz                21      0.531880  4 H  s          
+     3      0.520899  1 C  px                 6     -0.330370  1 C  s          
+    22      0.269794  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.228850D-01
+              MO Center= -7.6D-02,  1.1D+00, -2.3D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.853161  1 C  py                 8     -0.721420  1 C  py         
+    19      0.671436  3 H  s                 20     -0.461161  3 H  s          
+     7     -0.220331  1 C  px                21      0.196095  4 H  s          
+     5      0.189644  1 C  pz         
+
+
+ center of mass
+ --------------
+ x =   1.93730690 y =   0.20822365 z =   3.24736867
+
+ moments of inertia (a.u.)
+ ------------------
+        5177.616334098608          12.367435556742        -240.308322655139
+          12.367435556742         677.490715080767        -661.355497462029
+        -240.308322655139        -661.355497462029        4784.140122561960
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.10   1.99  0.48  0.98  1.41  1.25
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.21   0.05  0.16
+    4 H    1     0.72   0.48  0.24
+    5 H    1     0.96   0.21  0.75
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -4.637303      0.000000     62.851345
+     1   0 1 0     -1.857299      0.000000      6.909341
+     1   0 0 1     -9.908636      0.000000    104.459628
+
+     2   2 0 0    -34.684940      0.000000    201.869286
+     2   1 1 0    -13.472403      0.000000      2.024784
+     2   1 0 1    -25.056024      0.000000    331.227901
+     2   0 2 0   -206.785316      0.000000   2233.058967
+     2   0 1 1    -52.828066      0.000000    327.489709
+     2   0 0 2    -70.734943      0.000000    617.517206
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.566252   0.754520  -1.254837    0.044353  -0.010118   0.040549
+   2 F       2.696834  12.543019   6.473332    0.000025   0.000067   0.000062
+   3 H       0.622151   4.693940   1.471838    0.003795   0.017176   0.007986
+   4 H       0.653537   1.068545  -2.934673    0.002913   0.005616  -0.008088
+   5 H      -4.009916  -0.350259  -3.869046   -0.051105  -0.012640  -0.040588
+   6 Cl      2.630093  -6.818658   3.474150    0.000018  -0.000101   0.000079
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     9
+ neb: final energy  -595.09448113448741     
+ neb: sum0a,sum0b,sum0,sum0_old=  0.30757437623716039       0.26745811898394267       0.26745811898394267       0.30757437623716039                         1 T  0.10000000000000002     
+ neb: imax,Gmax=                   35  0.20836181828375738     
+
+ neb: Path Energy #                    5
+ neb: ----------------------------
+ neb:                     1  -595.65115723259021     
+ neb:                     2  -595.50082855463529     
+ neb:                     3  -595.58492890440232     
+ neb:                     4  -595.57653258108849     
+ neb:                     5  -595.51370666026605     
+ neb:                     6  -595.37039767472891     
+ neb:                     7  -595.25666520850882     
+ neb:                     8  -595.16353681540375     
+ neb:                     9  -595.09448113448741     
+ neb:                    10  -595.04783025341237     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.595E+03                                                                           *
+ neb:   :                                                                                  *
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                          *        
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                 *                 
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                       *                           
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                 *                                                                 
+ neb:   :                                              *                                    
+ neb:   :                                                                                   
+ neb:   :                           *        *                                              
+ neb:   :                                                                                   
+ neb: -0.596E+03 *                                                                          
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.550E+01                            0.100E+02
+ neb:                                            Path
+
+ XYZ FILE for bead_list:bead                                              
+ ------------------------------------------
+                    6
+energy=   -595.651157
+C          -0.242172    0.528714   -0.336648
+F           0.328794    2.985738    1.251552
+H           0.032035    1.308003    0.323185
+H           0.261046    0.507589   -1.282406
+H          -1.287512    0.305184   -0.406538
+Cl          0.443329   -1.154023    0.502493
+                    6
+energy=   -595.500829
+C          -0.255343    0.545222   -0.380547
+F          -0.004674    2.318305    0.829799
+H           0.126834    1.113405    0.290695
+H           0.271243    0.518807   -1.232354
+H          -1.183557    0.409834   -0.128554
+Cl          0.341497   -0.780596    0.383854
+                    6
+energy=   -595.584929
+C          -0.320882    0.535444   -0.622696
+F           0.248363    2.512738    1.453963
+H          -0.087266    1.391478   -0.048935
+H           0.432682    0.499761   -1.340412
+H          -1.203659    0.374347   -0.074614
+Cl          0.405235   -0.966611    0.643266
+                    6
+energy=   -595.576533
+C          -0.310562    0.521055   -0.589675
+F           0.574687    3.213899    1.771184
+H          -0.142705    1.459573    0.048528
+H           0.409302    0.513161   -1.412844
+H          -1.400189    0.362984   -0.399769
+Cl          0.522945   -1.399363    0.791689
+                    6
+energy=   -595.513707
+C          -0.288432    0.495721   -0.554589
+F           0.550318    3.966198    1.853248
+H          -0.017437    1.566007    0.211401
+H           0.397229    0.519230   -1.422455
+H          -1.421685    0.201421   -1.013417
+Cl          0.531695   -1.628672    0.786657
+                    6
+energy=   -595.370398
+C          -0.329436    0.483197   -0.632156
+F           0.841443    4.565676    2.192841
+H           0.111582    1.781631    0.317463
+H           0.402675    0.522903   -1.433671
+H          -1.609677   -0.021818   -1.229059
+Cl          0.812479   -2.146123    0.927786
+                    6
+energy=   -595.256665
+C          -0.315444    0.435752   -0.652961
+F           1.022866    5.216170    2.607121
+H           0.189874    1.985688    0.488347
+H           0.402719    0.520918   -1.441552
+H          -1.773611   -0.036878   -1.488681
+Cl          1.059957   -2.635235    1.297658
+                    6
+energy=   -595.163537
+C          -0.309041    0.417773   -0.659568
+F           1.235964    5.873103    3.036803
+H           0.262317    2.211599    0.636110
+H           0.374676    0.545659   -1.494546
+H          -1.950883   -0.098279   -1.774731
+Cl          1.266385   -3.122489    1.652528
+                    6
+energy=   -595.094481
+C          -0.299648    0.399275   -0.664031
+F           1.427103    6.637477    3.425538
+H           0.329228    2.483925    0.778863
+H           0.345837    0.565450   -1.552962
+H          -2.121955   -0.185349   -2.047410
+Cl          1.391785   -3.608277    1.838440
+                    6
+energy=   -595.047830
+C          -0.278489    0.392031   -0.644219
+F           1.618810    7.399685    3.810026
+H           0.393519    2.748464    0.912445
+H           0.325709    0.588209   -1.628685
+H          -2.315267   -0.279580   -2.341241
+Cl          1.521820   -4.094653    2.013293
+
+      
+     NEB Method
+     algorithm      =         3 (QN Fixed Point - Damped Verlet)
+     maxiter        =        10
+     nbeads         =        10
+     nhist          =        10
+     natoms         =         6
+     system type    =         0
+     stepsize       = 0.100E+00
+     trust          = 0.100E+00
+     kbeads         = 0.100E+01
+     Gmax tolerance = 0.450E-03
+     Grms tolerance = 0.300E-03
+     Xmax tolerance = 0.180E-03
+     Xrms tolerance = 0.120E-03
+     First Replica  = frozen
+     Last Replica   = frozen
+      
+
+     Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
+     ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
+@neb    5    -595.370539    -595.513707    -595.651157    -595.047830  0.20836  0.03855  0.00413  0.00055    395.1
+                                                                    
+
+ it,converged=                    5 F
+ neb: iteration #                    6
+ neb: using fixed point
+ neb: |<s|s>|,<g|s>=  0.20049710201116394       0.99218701218658456     
+ neb: taking fixed point step, running internal beads
+ neb: running bead                     2
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.47838585    1.01920485   -0.72716119     2.000
+     2   -0.01197322    4.41883387    1.56887995     1.720
+     3    0.25463896    2.13524616    0.57474684     1.300
+     4    0.50488015    0.98920148   -2.35771360     1.300
+     5   -2.27777516    0.78214518   -0.26109810     1.300
+     6    0.67452211   -1.55302244    0.74823018     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     24,     0 )       0
+    3 (      5,     0 )       0
+    4 (     14,     0 )       0
+    5 (     13,     0 )       0
+    6 (     24,     0 )       0
+ number of -cosmo- surface points =       98
+ molecular surface =     90.398 angstrom**2
+ molecular volume  =     55.948 angstrom**3
+ G(cav/disp)       =      1.312 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     395.7s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     395.7s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5330925984  1.59D-01  4.07D-02    395.7
+                 2     -595.5341147255  8.19D-03  3.82D-03    395.8
+                 3     -595.5341241352  7.60D-04  5.67D-04    396.0
+                 4     -595.5341242680  1.32D-04  1.00D-04    396.2
+                 5     -595.5341242721  2.27D-05  1.72D-05    396.4
+                 6     -595.5341242712  3.91D-06  2.96D-06    396.6
+                 7     -595.5341242722  6.63D-07  4.96D-07    396.7
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5341242722
+ (electrostatic) solvation energy =       595.5341242722 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.534124272189
+      One-electron energy =  -1043.201914407921
+      Two-electron energy =    339.468298407708
+ Nuclear repulsion energy =    101.276004595451
+             COSMO energy =      6.923487132573
+
+        Time for solution =      1.0s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0522
+    2  -25.8307
+    3  -11.1105
+    4  -10.4535
+    5   -7.9179
+    6   -7.9130
+    7   -7.9129
+    8   -1.2809
+    9   -1.1534
+   10   -0.8708
+   11   -0.6509
+   12   -0.6155
+   13   -0.4996
+   14   -0.4246
+   15   -0.4156
+   16   -0.3710
+   17   -0.3683
+   18   -0.2913
+   19    0.2830
+   20    0.3324
+   21    0.3842
+   22    0.5078
+   23    0.7636
+   24    0.8286
+   25    0.8356
+   26    0.8930
+   27    0.9404
+   28    1.0236
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.280948D+00
+              MO Center= -2.9D-03,  2.2D+00,  7.9D-01, r^2= 5.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.793599  2 F  s                 10     -0.245944  2 F  s          
+    11      0.224983  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.153426D+00
+              MO Center=  1.2D-01, -2.4D-01,  1.3D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.460817  6 Cl s                  6      0.412853  1 C  s          
+    26     -0.367078  6 Cl s                 34      0.305571  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.708304D-01
+              MO Center= -8.5D-03,  4.1D-02, -2.5D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.574442  1 C  s                 34     -0.454379  6 Cl s          
+    30     -0.355673  6 Cl s                 26      0.289662  6 Cl s          
+     1     -0.170412  1 C  s                  2      0.160394  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.508976D-01
+              MO Center= -1.9D-01,  3.8D-01, -4.5D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.269912  1 C  px                 5     -0.248519  1 C  pz         
+    21      0.226342  4 H  s                  7      0.224918  1 C  px         
+     9     -0.213202  1 C  pz                23     -0.188348  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-6.155278D-01
+              MO Center= -1.5D-01,  6.4D-01, -1.8D-02, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      0.207433  3 H  s                  5      0.206177  1 C  pz         
+     3      0.202078  1 C  px                 4      0.185244  1 C  py         
+     9      0.176572  1 C  pz                 7      0.174494  1 C  px         
+     8      0.156433  1 C  py                17     -0.155200  2 F  py         
+    15     -0.152143  2 F  s          
+
+ Vector   13  Occ=2.000000D+00  E=-4.996061D-01
+              MO Center=  1.3D-01, -1.8D-01,  1.7D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.409671  6 Cl py                36      0.264282  6 Cl py         
+    33     -0.213615  6 Cl pz                34     -0.212858  6 Cl s          
+     4     -0.208535  1 C  py                 8     -0.190502  1 C  py         
+    28     -0.190553  6 Cl py                31     -0.154322  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-4.245930D-01
+              MO Center=  2.7D-01, -1.7D-01,  4.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.445724  6 Cl pz                37      0.410819  6 Cl pz         
+    32      0.250990  6 Cl py                36      0.247299  6 Cl py         
+    17      0.211795  2 F  py                29     -0.206258  6 Cl pz         
+    13      0.178104  2 F  py         
+
+ Vector   15  Occ=2.000000D+00  E=-4.156045D-01
+              MO Center=  2.6D-01, -6.1D-01,  3.1D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.512535  6 Cl px                35      0.486343  6 Cl px         
+    27     -0.237008  6 Cl px                33     -0.234968  6 Cl pz         
+    37     -0.225733  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.709994D-01
+              MO Center= -6.4D-03,  2.3D+00,  8.1D-01, r^2= 5.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18     -0.426000  2 F  pz                16      0.392477  2 F  px         
+    14     -0.337728  2 F  pz                12      0.311679  2 F  px         
+    17      0.269115  2 F  py                13      0.214166  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.682644D-01
+              MO Center= -2.2D-03,  2.3D+00,  8.1D-01, r^2= 6.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.490238  2 F  px                12      0.392424  2 F  px         
+    18      0.350781  2 F  pz                14      0.274257  2 F  pz         
+    20      0.273700  3 H  s                  6     -0.167290  1 C  s          
+    17     -0.160731  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-2.912706D-01
+              MO Center=  2.4D-03,  1.4D+00,  4.6D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.447392  2 F  py                 6      0.359959  1 C  s          
+    13      0.350376  2 F  py                18      0.272006  2 F  pz         
+     9      0.244241  1 C  pz                36     -0.245262  6 Cl py         
+    32     -0.223659  6 Cl py                 4      0.217884  1 C  py         
+     8      0.213796  1 C  py                14      0.212855  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 2.829922D-01
+              MO Center= -2.9D-02, -6.5D-02, -8.1D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.759536  1 C  s                 34     -1.048290  6 Cl s          
+     8     -1.039942  1 C  py                36     -0.963241  6 Cl py         
+    37      0.598666  6 Cl pz                24     -0.478729  5 H  s          
+    35      0.456118  6 Cl px                 9      0.393796  1 C  pz         
+    22     -0.395468  4 H  s                  4     -0.286143  1 C  py         
+
+ Vector   20  Occ=0.000000D+00  E= 3.324297D-01
+              MO Center= -4.1D-01,  4.6D-01, -6.2D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.817708  1 C  s                 24     -1.344696  5 H  s          
+    22     -1.309218  4 H  s                  9     -0.606877  1 C  pz         
+     7     -0.490225  1 C  px                30      0.253970  6 Cl s          
+     8      0.240841  1 C  py                36      0.238106  6 Cl py         
+    20     -0.171968  3 H  s                  5     -0.150405  1 C  pz         
+
+ Vector   21  Occ=0.000000D+00  E= 3.842123D-01
+              MO Center= -5.0D-01,  4.0D-01, -7.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.951754  4 H  s                 24     -1.932880  5 H  s          
+     7     -1.480980  1 C  px                 9      1.198513  1 C  pz         
+     3     -0.208410  1 C  px                20     -0.186096  3 H  s          
+     5      0.160611  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 5.078046D-01
+              MO Center=  1.9D-01,  7.7D-01,  2.8D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.704470  3 H  s                  6     -1.628387  1 C  s          
+     9     -1.198050  1 C  pz                 8     -0.827178  1 C  py         
+     7     -0.780090  1 C  px                34      0.594153  6 Cl s          
+    15     -0.556818  2 F  s                 30     -0.498659  6 Cl s          
+    24     -0.401387  5 H  s                 17      0.334380  2 F  py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.635663D-01
+              MO Center=  4.7D-01, -1.2D+00,  4.8D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -1.476024  6 Cl s                 30      1.379176  6 Cl s          
+    32     -0.744480  6 Cl py                36      0.555430  6 Cl py         
+    20      0.431740  3 H  s                  8     -0.396254  1 C  py         
+     6     -0.370163  1 C  s                 26     -0.307211  6 Cl s          
+    31      0.229994  6 Cl px                33      0.220102  6 Cl pz         
+
+ Vector   24  Occ=0.000000D+00  E= 8.286489D-01
+              MO Center=  2.6D-01, -8.3D-01,  2.6D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -1.006155  6 Cl pz                33      0.960611  6 Cl pz         
+    35     -0.670552  6 Cl px                31      0.631743  6 Cl px         
+    34      0.419161  6 Cl s                 32      0.322355  6 Cl py         
+    29     -0.273154  6 Cl pz                30     -0.241190  6 Cl s          
+     6     -0.225266  1 C  s                  9     -0.219144  1 C  pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.356106D-01
+              MO Center=  3.8D-01, -8.5D-01,  4.1D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35     -1.020320  6 Cl px                31      1.006463  6 Cl px         
+    37      0.733429  6 Cl pz                33     -0.709015  6 Cl pz         
+    27     -0.285968  6 Cl px                24     -0.249089  5 H  s          
+    22      0.239280  4 H  s                 29      0.201120  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.930290D-01
+              MO Center= -2.9D-01,  4.6D-02, -3.6D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.416610  6 Cl s                 30     -1.037386  6 Cl s          
+    36      0.802828  6 Cl py                 8      0.684540  1 C  py         
+    37     -0.564554  6 Cl pz                35     -0.545299  6 Cl px         
+    20     -0.537661  3 H  s                  9      0.526383  1 C  pz         
+     7      0.521943  1 C  px                32     -0.477501  6 Cl py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.403851D-01
+              MO Center=  3.0D-01,  1.9D-01,  2.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -1.529056  6 Cl s                 20      1.424532  3 H  s          
+    36     -1.358547  6 Cl py                30      0.976052  6 Cl s          
+     7      0.738751  1 C  px                32      0.741001  6 Cl py         
+     3     -0.394815  1 C  px                15     -0.372499  2 F  s          
+    19     -0.326137  3 H  s                  8     -0.274490  1 C  py         
+
+ Vector   28  Occ=0.000000D+00  E= 1.023578D+00
+              MO Center= -4.5D-02,  7.0D-01, -4.0D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.177945  1 C  pz                 7     -0.960777  1 C  px         
+     8     -0.955929  1 C  py                34     -0.659940  6 Cl s          
+     4      0.611196  1 C  py                 5     -0.572522  1 C  pz         
+    21      0.571291  4 H  s                 22      0.495965  4 H  s          
+    36     -0.458742  6 Cl py                24     -0.436759  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.23320561 y =   0.66401657 z =   0.65494258
+
+ moments of inertia (a.u.)
+ ------------------
+         492.644059306985          54.915149173035         -10.475999164136
+          54.915149173035          69.553301379476         -50.857674584836
+         -10.475999164136         -50.857674584836         464.007046045435
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.98   1.99  0.38  1.74  1.26  1.61
+    2 F    9     9.80   1.98  0.42  2.48  1.56  3.35
+    3 H    1     0.54   0.46  0.08
+    4 H    1     0.76   0.50  0.25
+    5 H    1     0.75   0.51  0.23
+    6 Cl  17    17.18   2.00  1.96  5.91  1.10  3.07  0.87  2.28
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.358429      0.000000      6.970546
+     1   0 1 0     -2.548886      0.000000     23.389945
+     1   0 0 1     -1.632836      0.000000     20.432801
+
+     2   2 0 0    -19.384599      0.000000     14.617074
+     2   1 1 0      0.687104      0.000000    -21.948329
+     2   1 0 1     -0.800855      0.000000     10.048696
+     2   0 2 0    -36.967211      0.000000    229.118991
+     2   0 1 1     -4.982644      0.000000     36.883267
+     2   0 0 2    -21.781208      0.000000     40.799781
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.478386   1.019205  -0.727161   -0.005299   0.029187   0.043713
+   2 F      -0.011973   4.418834   1.568880   -0.005062  -0.074388  -0.048983
+   3 H       0.254639   2.135246   0.574747   -0.015886  -0.089533  -0.020086
+   4 H       0.504880   0.989201  -2.357714    0.002780  -0.015849   0.069831
+   5 H      -2.277775   0.782145  -0.261098    0.087050  -0.016222   0.024049
+   6 Cl      0.674522  -1.553022   0.748230   -0.063582   0.166805  -0.068524
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     2
+ neb: final energy  -595.53412427218871     
+ neb: running bead                     3
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.59504760    1.01843025   -1.15291907     2.000
+     2    0.48018729    4.75782007    2.77029309     1.720
+     3   -0.16311469    2.64997843   -0.09400929     1.300
+     4    0.81517116    0.93420462   -2.55596116     1.300
+     5   -2.29611796    0.69787706   -0.16269021     1.300
+     6    0.77380609   -1.83295332    1.22613812     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     22,     0 )       0
+    2 (     28,     0 )       0
+    3 (      8,     0 )       0
+    4 (     12,     0 )       0
+    5 (     14,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      110
+ molecular surface =    105.630 angstrom**2
+ molecular volume  =     65.148 angstrom**3
+ G(cav/disp)       =      1.388 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     396.9s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     396.9s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5909870443  4.56D-02  1.13D-02    397.0
+                 2     -595.5911664477  1.27D-03  6.79D-04    397.1
+                 3     -595.5911669452  1.81D-04  1.46D-04    397.4
+                 4     -595.5911669559  4.23D-05  3.47D-05    397.6
+                 5     -595.5911669550  9.99D-06  8.22D-06    397.8
+                 6     -595.5911669655  2.35D-06  1.93D-06    398.0
+                 7     -595.5911669556  5.61D-07  4.70D-07    398.1
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5911669556
+ (electrostatic) solvation energy =       595.5911669556 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.591166955598
+      One-electron energy =  -1010.279341012513
+      Two-electron energy =    323.065789541876
+ Nuclear repulsion energy =     84.737421616835
+             COSMO energy =      6.884962898204
+
+        Time for solution =      1.2s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0596
+    2  -25.8081
+    3  -11.2325
+    4  -10.4511
+    5   -7.9146
+    6   -7.9120
+    7   -7.9119
+    8   -1.2349
+    9   -1.0667
+   10   -0.9313
+   11   -0.6811
+   12   -0.5611
+   13   -0.4466
+   14   -0.4263
+   15   -0.4174
+   16   -0.3454
+   17   -0.3449
+   18   -0.3284
+   19    0.1237
+   20    0.2555
+   21    0.3805
+   22    0.4282
+   23    0.7300
+   24    0.8093
+   25    0.8398
+   26    0.8792
+   27    0.9261
+   28    1.0486
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.234929D+00
+              MO Center=  2.5D-01,  2.5D+00,  1.5D+00, r^2= 3.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.828402  2 F  s                 10     -0.253172  2 F  s          
+    11      0.229352  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.066686D+00
+              MO Center=  1.6D-01, -4.4D-01,  2.6D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.473661  6 Cl s                 34      0.397606  6 Cl s          
+    26     -0.380434  6 Cl s                  6      0.357455  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.313032D-01
+              MO Center= -6.3D-02,  1.5D-01, -1.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.542390  1 C  s                 34     -0.365139  6 Cl s          
+    30     -0.329208  6 Cl s                 26      0.273951  6 Cl s          
+     2      0.182803  1 C  s                  1     -0.176529  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.811316D-01
+              MO Center= -2.6D-01,  4.7D-01, -6.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.309032  1 C  px                 7      0.276788  1 C  px         
+     5     -0.253881  1 C  pz                21      0.235014  4 H  s          
+     9     -0.230017  1 C  pz                23     -0.203461  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.610565D-01
+              MO Center= -2.1D-01,  5.6D-01, -2.9D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.316113  1 C  py                 8      0.273140  1 C  py         
+    19      0.237349  3 H  s                 20      0.176428  3 H  s          
+     5      0.173497  1 C  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-4.466376D-01
+              MO Center=  2.2D-01, -6.5D-01,  3.7D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.464921  6 Cl py                36      0.414257  6 Cl py         
+    28     -0.219688  6 Cl py                33     -0.208088  6 Cl pz         
+    37     -0.176891  6 Cl pz                 9      0.163979  1 C  pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.263417D-01
+              MO Center=  4.0D-01, -9.3D-01,  6.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.395936  6 Cl pz                31      0.389287  6 Cl px         
+    37     -0.371554  6 Cl pz                35      0.367806  6 Cl px         
+    29      0.184635  6 Cl pz                32     -0.182525  6 Cl py         
+    27     -0.181601  6 Cl px                36     -0.173402  6 Cl py         
+
+ Vector   15  Occ=2.000000D+00  E=-4.173731D-01
+              MO Center=  3.2D-01, -7.1D-01,  5.3D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.415788  6 Cl px                35      0.392562  6 Cl px         
+    33      0.305519  6 Cl pz                37      0.284328  6 Cl pz         
+    32      0.206895  6 Cl py                36      0.196884  6 Cl py         
+    27     -0.193827  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.454318D-01
+              MO Center=  2.5D-01,  2.5D+00,  1.5D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.618239  2 F  px                12      0.489621  2 F  px         
+    18     -0.170162  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.449169D-01
+              MO Center=  2.5D-01,  2.5D+00,  1.5D+00, r^2= 4.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.534226  2 F  py                13      0.422728  2 F  py         
+    18     -0.325973  2 F  pz                14     -0.258817  2 F  pz         
+    16     -0.151014  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.283854D-01
+              MO Center=  2.1D-01,  2.3D+00,  1.3D+00, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.487422  2 F  pz                14      0.394275  2 F  pz         
+    17      0.327832  2 F  py                20     -0.323792  3 H  s          
+     6      0.285254  1 C  s                 13      0.266489  2 F  py         
+     8      0.209169  1 C  py         
+
+ Vector   19  Occ=0.000000D+00  E= 1.237097D-01
+              MO Center= -1.4D-01,  1.8D-01, -3.1D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     -0.563195  1 C  pz                 8      0.513968  1 C  py         
+    36      0.454680  6 Cl py                 7     -0.408453  1 C  px         
+    37     -0.365403  6 Cl pz                 6     -0.331796  1 C  s          
+    34      0.317371  6 Cl s                  4      0.240919  1 C  py         
+     5     -0.235081  1 C  pz                32      0.220607  6 Cl py         
+
+ Vector   20  Occ=0.000000D+00  E= 2.554895D-01
+              MO Center= -4.2D-01,  3.9D-01, -6.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.742263  1 C  s                 24     -1.188318  5 H  s          
+    22     -1.123346  4 H  s                  8     -0.329615  1 C  py         
+     9     -0.181470  1 C  pz                 7     -0.159740  1 C  px         
+
+ Vector   21  Occ=0.000000D+00  E= 3.804627D-01
+              MO Center= -3.8D-01,  3.6D-01, -8.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.994699  4 H  s                 24     -1.929991  5 H  s          
+     7     -1.484458  1 C  px                 9      1.168885  1 C  pz         
+     3     -0.249900  1 C  px                 5      0.182465  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 4.282393D-01
+              MO Center= -1.0D-01,  1.3D+00, -1.1D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.061135  3 H  s                  6     -1.466600  1 C  s          
+     8     -0.960625  1 C  py                 9     -0.641425  1 C  pz         
+     7     -0.277079  1 C  px                15     -0.228114  2 F  s          
+    18      0.226327  2 F  pz                30     -0.226050  6 Cl s          
+     4     -0.218181  1 C  py                34      0.177932  6 Cl s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.300022D-01
+              MO Center=  5.6D-01, -1.2D+00,  8.0D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.662196  6 Cl s                 34     -1.600691  6 Cl s          
+    32     -0.392798  6 Cl py                26     -0.382296  6 Cl s          
+    36      0.306867  6 Cl py                20      0.280079  3 H  s          
+    33      0.246715  6 Cl pz                31      0.209701  6 Cl px         
+     6     -0.208481  1 C  s                 37     -0.190023  6 Cl pz         
+
+ Vector   24  Occ=0.000000D+00  E= 8.092833D-01
+              MO Center=  2.5D-01, -6.1D-01,  3.9D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.762669  6 Cl pz                37     -0.696571  6 Cl pz         
+    32      0.643373  6 Cl py                36     -0.573961  6 Cl py         
+    31      0.422604  6 Cl px                35     -0.376388  6 Cl px         
+    19      0.249545  3 H  s                  5      0.231902  1 C  pz         
+     9     -0.226333  1 C  pz                 4      0.222212  1 C  py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.397980D-01
+              MO Center=  4.2D-01, -9.6D-01,  6.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.007250  6 Cl px                35     -0.978215  6 Cl px         
+    37      0.704940  6 Cl pz                33     -0.688049  6 Cl pz         
+    24     -0.327638  5 H  s                 27     -0.287530  6 Cl px         
+    22      0.200899  4 H  s                 36     -0.199366  6 Cl py         
+    29      0.196357  6 Cl pz                32      0.172367  6 Cl py         
+
+ Vector   26  Occ=0.000000D+00  E= 8.791593D-01
+              MO Center=  1.2D-01, -3.4D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.172532  6 Cl py                34      1.009572  6 Cl s          
+    32     -0.882977  6 Cl py                30     -0.709326  6 Cl s          
+     9     -0.696695  1 C  pz                35     -0.526511  6 Cl px         
+     8      0.512959  1 C  py                37     -0.455769  6 Cl pz         
+     5      0.428112  1 C  pz                31      0.388791  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.261064D-01
+              MO Center= -2.0D-01, -4.3D-02, -3.9D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.067456  1 C  py                37     -0.750481  6 Cl pz         
+    34      0.700098  6 Cl s                  4     -0.549202  1 C  py         
+    33      0.520310  6 Cl pz                35     -0.519863  6 Cl px         
+    30     -0.499562  6 Cl s                 19     -0.454625  3 H  s          
+     7      0.423201  1 C  px                22     -0.363398  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.048585D+00
+              MO Center= -3.2D-01,  4.9D-01, -5.4D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.757904  1 C  py                 4     -0.685192  1 C  py         
+     7     -0.598242  1 C  px                 3      0.531324  1 C  px         
+     6      0.525943  1 C  s                  5      0.447980  1 C  pz         
+    32      0.416051  6 Cl py                36     -0.374279  6 Cl py         
+    30      0.312839  6 Cl s                 33     -0.302854  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   0.39692875 y =   0.62082880 z =   1.14273444
+
+ moments of inertia (a.u.)
+ ------------------
+         672.708278167409          31.749772831463         -33.682493210764
+          31.749772831463         155.564082969613        -106.011661888357
+         -33.682493210764        -106.011661888357         566.561006509514
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.73   1.99  0.39  1.50  1.19  1.65
+    2 F    9     9.85   1.98  0.42  2.47  1.58  3.40
+    3 H    1     0.69   0.46  0.24
+    4 H    1     0.64   0.46  0.18
+    5 H    1     0.62   0.45  0.17
+    6 Cl  17    17.47   2.00  1.96  5.91  1.09  2.96  0.92  2.63
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -1.071476      0.000000     12.262042
+     1   0 1 0     -2.592577      0.000000     22.052816
+     1   0 0 1     -3.496714      0.000000     36.046811
+
+     2   2 0 0    -19.449194      0.000000     20.342166
+     2   1 1 0     -1.563541      0.000000     -8.459364
+     2   1 0 1     -2.640007      0.000000     30.523414
+     2   0 2 0    -41.087506      0.000000    275.452228
+     2   0 1 1    -11.157350      0.000000     70.622831
+     2   0 0 2    -26.648842      0.000000    109.172342
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.595048   1.018430  -1.152919   -0.031039  -0.011901  -0.068930
+   2 F       0.480187   4.757820   2.770293    0.001648   0.001213   0.007682
+   3 H      -0.163115   2.649978  -0.094009   -0.025338  -0.024533  -0.029602
+   4 H       0.815171   0.934205  -2.555961    0.022160   0.020644   0.040000
+   5 H      -2.296118   0.697877  -0.162690    0.045542   0.017195   0.051308
+   6 Cl      0.773806  -1.832953   1.226138   -0.012974  -0.002618  -0.000458
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     3
+ neb: final energy  -595.59116695559840     
+ neb: running bead                     4
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.58704744    1.00584753   -1.09092838     2.000
+     2    1.08427149    6.08591888    3.34468386     1.720
+     3   -0.25977369    2.74775459    0.09569581     1.300
+     4    0.76249009    0.95983451   -2.66702515     1.300
+     5   -2.63546146    0.67283606   -0.78027153     1.300
+     6    0.98308602   -2.63478532    1.48650775     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     23,     0 )       0
+    2 (     31,     0 )       0
+    3 (     15,     0 )       0
+    4 (     13,     0 )       0
+    5 (     16,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      126
+ molecular surface =    117.166 angstrom**2
+ molecular volume  =     71.483 angstrom**3
+ G(cav/disp)       =      1.446 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     398.3s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     398.3s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5814676522  4.62D-02  1.78D-02    398.3
+                 2     -595.5816446426  1.15D-03  5.59D-04    398.5
+                 3     -595.5816449552  1.30D-04  7.37D-05    398.7
+                 4     -595.5816449595  2.26D-05  1.50D-05    398.9
+                 5     -595.5816449574  4.79D-06  3.87D-06    399.1
+                 6     -595.5816449689  1.17D-06  1.01D-06    399.3
+                 7     -595.5816449598  3.03D-07  2.60D-07    399.4
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5816449598
+ (electrostatic) solvation energy =       595.5816449598 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.581644959763
+      One-electron energy =   -978.560993513232
+      Two-electron energy =    307.357648511781
+ Nuclear repulsion energy =     69.294112707678
+             COSMO energy =      6.327587334010
+
+        Time for solution =      1.1s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0511
+    2  -25.7712
+    3  -11.3144
+    4  -10.4389
+    5   -7.9021
+    6   -7.9005
+    7   -7.9005
+    8   -1.2084
+    9   -1.0165
+   10   -0.9567
+   11   -0.6685
+   12   -0.5909
+   13   -0.4222
+   14   -0.4160
+   15   -0.4152
+   16   -0.3187
+   17   -0.3187
+   18   -0.3125
+   19    0.0383
+   20    0.2517
+   21    0.3114
+   22    0.3377
+   23    0.7149
+   24    0.7932
+   25    0.8137
+   26    0.8764
+   27    0.9345
+   28    0.9985
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.208418D+00
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.840058  2 F  s                 10     -0.254253  2 F  s          
+    11      0.226360  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.016472D+00
+              MO Center=  3.0D-01, -8.7D-01,  4.3D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.498019  6 Cl s                 34      0.451657  6 Cl s          
+    26     -0.402474  6 Cl s                  6      0.310451  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.566864D-01
+              MO Center= -1.3D-01,  1.5D-01, -2.3D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.547622  1 C  s                 34     -0.300578  6 Cl s          
+    30     -0.287951  6 Cl s                 26      0.241015  6 Cl s          
+     2      0.202871  1 C  s                  1     -0.184179  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.684581D-01
+              MO Center= -3.2D-01,  5.0D-01, -7.4D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.347185  1 C  px                 7      0.282958  1 C  px         
+    21      0.238605  4 H  s                  5     -0.229779  1 C  pz         
+    23     -0.204041  5 H  s                  9     -0.186076  1 C  pz         
+
+ Vector   12  Occ=2.000000D+00  E=-5.909176D-01
+              MO Center= -3.4D-01,  7.2D-01, -4.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.294724  1 C  py                19      0.254034  3 H  s          
+     5      0.242619  1 C  pz                 8      0.241769  1 C  py         
+    20      0.198186  3 H  s                  9      0.194892  1 C  pz         
+     3      0.162878  1 C  px                23     -0.150843  5 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-4.221596D-01
+              MO Center=  3.9D-01, -1.1D+00,  5.7D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.441219  6 Cl py                36      0.427999  6 Cl py         
+    33     -0.217768  6 Cl pz                37     -0.211173  6 Cl pz         
+    28     -0.209902  6 Cl py         
+
+ Vector   14  Occ=2.000000D+00  E=-4.159928D-01
+              MO Center=  5.2D-01, -1.4D+00,  7.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.479887  6 Cl px                35      0.458309  6 Cl px         
+    33     -0.327488  6 Cl pz                37     -0.312503  6 Cl pz         
+    27     -0.224826  6 Cl px                29      0.153432  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.152361D-01
+              MO Center=  5.1D-01, -1.4D+00,  7.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.399661  6 Cl pz                37      0.381980  6 Cl pz         
+    32      0.304723  6 Cl py                36      0.289465  6 Cl py         
+    31      0.287927  6 Cl px                35      0.275265  6 Cl px         
+    29     -0.187445  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.187376D-01
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 4.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.618975  2 F  px                12      0.483613  2 F  px         
+    18     -0.150765  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.186726D-01
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.459898  2 F  py                18     -0.457619  2 F  pz         
+    13      0.359358  2 F  py                14     -0.357526  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.125215D-01
+              MO Center=  5.6D-01,  3.2D+00,  1.7D+00, r^2= 6.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.433781  2 F  py                18      0.427915  2 F  pz         
+    13      0.336929  2 F  py                14      0.332202  2 F  pz         
+    20     -0.239455  3 H  s                 16      0.191667  2 F  px         
+     6      0.176499  1 C  s          
+
+ Vector   19  Occ=0.000000D+00  E= 3.831090D-02
+              MO Center= -1.2D-01,  1.2D-01, -2.7D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.497792  1 C  py                 9     -0.416357  1 C  pz         
+     6     -0.323830  1 C  s                 36      0.306081  6 Cl py         
+     4      0.285575  1 C  py                 7     -0.269032  1 C  px         
+     5     -0.237158  1 C  pz                32      0.211580  6 Cl py         
+    37     -0.209472  6 Cl pz                 3     -0.152916  1 C  px         
+
+ Vector   20  Occ=0.000000D+00  E= 2.517117D-01
+              MO Center= -5.4D-01,  4.6D-01, -8.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.746748  1 C  s                 24     -1.212582  5 H  s          
+    22     -1.130772  4 H  s                  9     -0.395787  1 C  pz         
+     7     -0.271262  1 C  px                20     -0.222922  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.114278D-01
+              MO Center= -1.7D-01,  1.3D+00, -1.6D-02, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.775922  3 H  s                  6     -0.928386  1 C  s          
+     8     -0.881588  1 C  py                 9     -0.538979  1 C  pz         
+     7     -0.390267  1 C  px                24     -0.327981  5 H  s          
+     4     -0.235589  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 3.377432D-01
+              MO Center= -4.3D-01,  4.4D-01, -1.0D+00, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.675596  4 H  s                 24     -1.523123  5 H  s          
+     7     -1.300445  1 C  px                 9      0.863588  1 C  pz         
+    20     -0.289258  3 H  s                  3     -0.273103  1 C  px         
+     5      0.179478  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.148520D-01
+              MO Center=  5.7D-01, -1.6D+00,  8.5D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.755530  6 Cl s                 34     -1.641950  6 Cl s          
+    26     -0.412264  6 Cl s                 32     -0.252495  6 Cl py         
+    36      0.218905  6 Cl py                 4     -0.169156  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 7.931985D-01
+              MO Center=  2.2D-01, -7.3D-01,  3.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.752963  6 Cl pz                37     -0.677779  6 Cl pz         
+    32      0.521952  6 Cl py                36     -0.462578  6 Cl py         
+     9     -0.408062  1 C  pz                31      0.372244  6 Cl px         
+     5      0.337988  1 C  pz                35     -0.335036  6 Cl px         
+     8     -0.325952  1 C  py                19      0.283213  3 H  s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.136767D-01
+              MO Center=  4.4D-01, -1.1D+00,  6.3D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.000974  6 Cl px                35     -0.918521  6 Cl px         
+    33     -0.566445  6 Cl pz                37      0.525393  6 Cl pz         
+     7     -0.481607  1 C  px                27     -0.290410  6 Cl px         
+     9      0.288489  1 C  pz                21      0.210567  4 H  s          
+     3      0.194399  1 C  px                24     -0.192757  5 H  s          
+
+ Vector   26  Occ=0.000000D+00  E= 8.764272D-01
+              MO Center=  1.9D-01, -7.4D-01,  2.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -1.077144  6 Cl py                32      1.016882  6 Cl py         
+     9      0.467243  1 C  pz                34     -0.407894  6 Cl s          
+    21      0.377759  4 H  s                 23      0.351569  5 H  s          
+    30      0.345680  6 Cl s                 28     -0.287854  6 Cl py         
+    35      0.266876  6 Cl px                 5     -0.246448  1 C  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.344618D-01
+              MO Center=  2.8D-02, -4.0D-01, -7.8D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -0.744935  6 Cl pz                 8      0.724698  1 C  py         
+    33      0.691131  6 Cl pz                 9      0.532714  1 C  pz         
+    35     -0.503755  6 Cl px                 5     -0.469237  1 C  pz         
+    31      0.464567  6 Cl px                 7      0.444355  1 C  px         
+    19     -0.412488  3 H  s                  3     -0.354728  1 C  px         
+
+ Vector   28  Occ=0.000000D+00  E= 9.984751D-01
+              MO Center= -2.2D-01,  5.1D-01, -5.2D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.906941  1 C  py                 4     -0.763919  1 C  py         
+     9     -0.691778  1 C  pz                 5      0.572877  1 C  pz         
+     7      0.501147  1 C  px                21     -0.351869  4 H  s          
+    32      0.329786  6 Cl py                 6      0.314515  1 C  s          
+    19     -0.286825  3 H  s                 24      0.277860  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.66360816 y =   0.57938485 z =   1.43578924
+
+ moments of inertia (a.u.)
+ ------------------
+        1114.056488167017           0.591140960561         -61.949389794664
+           0.591140960561         207.192407622766        -176.358095750890
+         -61.949389794664        -176.358095750890         981.941892718709
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.40   1.99  0.41  1.39  1.16  1.46
+    2 F    9     9.95   1.98  0.41  2.48  1.60  3.47
+    3 H    1     0.71   0.44  0.27
+    4 H    1     0.65   0.44  0.20
+    5 H    1     0.65   0.44  0.21
+    6 Cl  17    17.65   2.00  1.96  5.91  1.08  2.92  0.95  2.83
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -2.119920      0.000000     20.815876
+     1   0 1 0     -3.296201      0.000000     20.397430
+     1   0 0 1     -4.897082      0.000000     45.475615
+
+     2   2 0 0    -20.176478      0.000000     36.672869
+     2   1 1 0     -5.271374      0.000000     10.057300
+     2   1 0 1     -4.524685      0.000000     61.322609
+     2   0 2 0    -58.381909      0.000000    466.355791
+     2   0 1 1    -18.033392      0.000000    107.210788
+     2   0 0 2    -30.595435      0.000000    153.118934
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.587047   1.005848  -1.090928    0.000307  -0.046961  -0.047341
+   2 F       1.084271   6.085919   3.344684    0.004761   0.010220   0.011207
+   3 H      -0.259774   2.747755   0.095696   -0.016739   0.027672  -0.002572
+   4 H       0.762490   0.959835  -2.667025    0.024611   0.023287  -0.008774
+   5 H      -2.635461   0.672836  -0.780272   -0.025955   0.021459   0.024787
+   6 Cl      0.983086  -2.634785   1.486508    0.013016  -0.035676   0.022692
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     4
+ neb: final energy  -595.58164495976291     
+ neb: running bead                     5
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.55845263    0.96115751   -1.05637887     2.000
+     2    1.05368512    7.52223960    3.51724528     1.720
+     3   -0.03737805    2.93456304    0.38911908     1.300
+     4    0.75072882    0.97431253   -2.67839767     1.300
+     5   -2.66703591    0.37445743   -1.90417436     1.300
+     6    1.01263111   -3.08807190    1.48386647     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     21,     0 )       0
+    2 (     32,     0 )       0
+    3 (     17,     0 )       0
+    4 (     14,     0 )       0
+    5 (     17,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      129
+ molecular surface =    127.861 angstrom**2
+ molecular volume  =     77.165 angstrom**3
+ G(cav/disp)       =      1.499 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     399.6s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     399.6s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5193089851  4.62D-02  1.48D-02    399.6
+                 2     -595.5195114576  2.98D-03  2.15D-03    399.7
+                 3     -595.5195155621  7.96D-04  5.90D-04    400.0
+                 4     -595.5195158692  2.27D-04  1.69D-04    400.2
+                 5     -595.5195158931  6.45D-05  4.82D-05    400.4
+                 6     -595.5195158943  1.84D-05  1.37D-05    400.6
+                 7     -595.5195158989  5.24D-06  3.91D-06    400.8
+                 8     -595.5195158931  1.49D-06  1.12D-06    400.9
+                 9     -595.5195158890  4.24D-07  3.10D-07    401.0
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5195158890
+ (electrostatic) solvation energy =       595.5195158890 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.519515889011
+      One-electron energy =   -962.716344996713
+      Two-electron energy =    299.617719995090
+ Nuclear repulsion energy =     61.633578840068
+             COSMO energy =      5.945530272544
+
+        Time for solution =      1.5s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0441
+    2  -25.7518
+    3  -11.3532
+    4  -10.4317
+    5   -7.8948
+    6   -7.8935
+    7   -7.8935
+    8   -1.1970
+    9   -1.0005
+   10   -0.9391
+   11   -0.6024
+   12   -0.5891
+   13   -0.4119
+   14   -0.4105
+   15   -0.4101
+   16   -0.3062
+   17   -0.3062
+   18   -0.3046
+   19    0.0098
+   20    0.1947
+   21    0.2689
+   22    0.2962
+   23    0.7117
+   24    0.8003
+   25    0.8178
+   26    0.8841
+   27    0.9326
+   28    1.0025
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.197036D+00
+              MO Center=  5.6D-01,  4.0D+00,  1.9D+00, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.842742  2 F  s                 10     -0.254355  2 F  s          
+    11      0.224772  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.000549D+00
+              MO Center=  4.4D-01, -1.4D+00,  6.1D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.542133  6 Cl s                 34      0.506763  6 Cl s          
+    26     -0.441384  6 Cl s                  6      0.204877  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.390585D-01
+              MO Center= -1.6D-01,  3.3D-01, -5.9D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.604401  1 C  s                  2      0.216602  1 C  s          
+     1     -0.198915  1 C  s                 34     -0.199833  6 Cl s          
+    30     -0.188321  6 Cl s                 21      0.160177  4 H  s          
+    26      0.158742  6 Cl s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.024417D-01
+              MO Center= -5.3D-01,  4.2D-01, -7.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.390731  1 C  px                 7      0.325358  1 C  px         
+    23     -0.229670  5 H  s                 21      0.192843  4 H  s          
+    24     -0.193761  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.891222D-01
+              MO Center= -1.7D-01,  8.3D-01, -3.6D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.332101  1 C  pz                 9      0.290313  1 C  pz         
+    19      0.228768  3 H  s                  4      0.215573  1 C  py         
+    20      0.212607  3 H  s                  8      0.203821  1 C  py         
+    21     -0.156050  4 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-4.118554D-01
+              MO Center=  4.4D-01, -1.4D+00,  6.4D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.423296  6 Cl pz                37      0.415940  6 Cl pz         
+    32     -0.299514  6 Cl py                36     -0.300830  6 Cl py         
+    29     -0.200521  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.105278D-01
+              MO Center=  5.3D-01, -1.6D+00,  7.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.560521  6 Cl px                35      0.541291  6 Cl px         
+    27     -0.263320  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-4.101393D-01
+              MO Center=  5.2D-01, -1.6D+00,  7.5D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.422049  6 Cl py                36      0.411111  6 Cl py         
+    33      0.370202  6 Cl pz                37      0.354057  6 Cl pz         
+    28     -0.199195  6 Cl py                29     -0.173107  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.062311D-01
+              MO Center=  5.6D-01,  4.0D+00,  1.9D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.594891  2 F  px                12      0.460774  2 F  px         
+    17     -0.224827  2 F  py                13     -0.174185  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.062159D-01
+              MO Center=  5.6D-01,  4.0D+00,  1.9D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.532020  2 F  pz                14      0.412064  2 F  pz         
+    17     -0.292103  2 F  py                16     -0.236598  2 F  px         
+    13     -0.226306  2 F  py                12     -0.183277  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.045911D-01
+              MO Center=  5.5D-01,  4.0D+00,  1.9D+00, r^2= 4.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.535742  2 F  py                13      0.413507  2 F  py         
+    18      0.347476  2 F  pz                14      0.268109  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 9.764746D-03
+              MO Center= -1.4D-01,  8.9D-02, -2.7D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.493574  1 C  py                 6     -0.408278  1 C  s          
+     9     -0.352395  1 C  pz                 4      0.305647  1 C  py         
+    36      0.264737  6 Cl py                 5     -0.221273  1 C  pz         
+    32      0.203468  6 Cl py                 7     -0.170401  1 C  px         
+    37     -0.162415  6 Cl pz         
+
+ Vector   20  Occ=0.000000D+00  E= 1.947173D-01
+              MO Center= -4.5D-01,  1.0D+00, -2.8D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.245185  1 C  s                 20     -1.067040  3 H  s          
+    24     -0.780554  5 H  s                  8      0.474053  1 C  py         
+     7     -0.279874  1 C  px                22     -0.235297  4 H  s          
+     4      0.179464  1 C  py         
+
+ Vector   21  Occ=0.000000D+00  E= 2.688925D-01
+              MO Center= -8.7D-01,  6.1D-01, -6.2D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.353982  5 H  s                 20     -0.909322  3 H  s          
+     7      0.749716  1 C  px                 9      0.630097  1 C  pz         
+     8      0.587967  1 C  py                 6     -0.396472  1 C  s          
+     3      0.228929  1 C  px                 5      0.189113  1 C  pz         
+     4      0.184187  1 C  py                22      0.154425  4 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 2.962309D-01
+              MO Center=  3.4D-01,  5.1D-01, -1.4D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.905717  4 H  s                  6     -1.064796  1 C  s          
+     9      0.817336  1 C  pz                 7     -0.795549  1 C  px         
+    24     -0.207803  5 H  s                  3     -0.203578  1 C  px         
+     5      0.200916  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.116624D-01
+              MO Center=  5.8D-01, -1.7D+00,  8.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.768146  6 Cl s                 34     -1.641772  6 Cl s          
+    26     -0.417965  6 Cl s                 32     -0.194453  6 Cl py         
+     4     -0.184282  1 C  py                36      0.180965  6 Cl py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.002547D-01
+              MO Center=  2.6D-01, -9.9D-01,  4.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.799505  6 Cl px                35     -0.724818  6 Cl px         
+    33     -0.646106  6 Cl pz                37      0.586843  6 Cl pz         
+     7     -0.465608  1 C  px                 9      0.408735  1 C  pz         
+     3      0.332807  1 C  px                21      0.320320  4 H  s          
+     5     -0.276595  1 C  pz                27     -0.232968  6 Cl px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.177737D-01
+              MO Center=  4.6D-01, -1.4D+00,  6.5D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.725609  6 Cl pz                37     -0.675117  6 Cl pz         
+    32      0.665280  6 Cl py                31      0.634176  6 Cl px         
+    36     -0.616037  6 Cl py                35     -0.590088  6 Cl px         
+     9     -0.228602  1 C  pz                29     -0.210178  6 Cl pz         
+    28     -0.192778  6 Cl py                 8     -0.184395  1 C  py         
+
+ Vector   26  Occ=0.000000D+00  E= 8.841024D-01
+              MO Center=  4.0D-01, -1.3D+00,  5.6D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.964710  6 Cl py                36     -0.937302  6 Cl py         
+    33     -0.529868  6 Cl pz                37      0.511341  6 Cl pz         
+    31     -0.388079  6 Cl px                35      0.377796  6 Cl px         
+    28     -0.276885  6 Cl py                30      0.228417  6 Cl s          
+    34     -0.227938  6 Cl s                  4     -0.212635  1 C  py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.326105D-01
+              MO Center= -1.4D-01, -1.4D-01, -1.9D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.871240  1 C  px                 9     -0.837280  1 C  pz         
+    35     -0.556916  6 Cl px                 3     -0.524871  1 C  px         
+     5      0.527482  1 C  pz                31      0.520500  6 Cl px         
+    37      0.466576  6 Cl pz                21     -0.455317  4 H  s          
+    33     -0.449534  6 Cl pz                 6      0.240866  1 C  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.002539D+00
+              MO Center= -3.8D-01,  7.3D-01, -6.7D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.739693  1 C  pz                 4      0.630549  1 C  py         
+     8     -0.612117  1 C  py                 7      0.598122  1 C  px         
+     5     -0.512110  1 C  pz                 3     -0.506710  1 C  px         
+    34     -0.490178  6 Cl s                 23      0.419504  5 H  s          
+    30      0.373606  6 Cl s                 19      0.316367  3 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.67775013 y =   0.73596754 z =   1.47568131
+
+ moments of inertia (a.u.)
+ ------------------
+        1578.188314972506           0.001359197620         -64.109647471390
+           0.001359197620         222.958238588597        -253.104479359607
+         -64.109647471390        -253.104479359607        1428.711800238858
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.33   1.99  0.40  1.28  1.21  1.46
+    2 F    9     9.99   1.98  0.41  2.48  1.61  3.51
+    3 H    1     0.66   0.33  0.32
+    4 H    1     0.66   0.46  0.21
+    5 H    1     0.65   0.37  0.28
+    6 Cl  17    17.70   2.00  1.96  5.91  1.08  2.91  0.95  2.89
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -2.182224      0.000000     21.393494
+     1   0 1 0     -4.351535      0.000000     25.253212
+     1   0 0 1     -5.458083      0.000000     46.349211
+
+     2   2 0 0    -20.586939      0.000000     36.973729
+     2   1 1 0     -5.831954      0.000000     14.576826
+     2   1 0 1     -3.625643      0.000000     65.491812
+     2   0 2 0    -80.231013      0.000000    686.616102
+     2   0 1 1    -23.752692      0.000000    151.946375
+     2   0 0 2    -31.630318      0.000000    166.417470
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.558453   0.961158  -1.056379    0.024112  -0.056131   0.010813
+   2 F       1.053685   7.522240   3.517245    0.001191   0.005398   0.003813
+   3 H      -0.037378   2.934563   0.389119    0.025052   0.080702   0.035938
+   4 H       0.750729   0.974313  -2.678398    0.000604   0.016214  -0.023345
+   5 H      -2.667036   0.374457  -1.904174   -0.064755  -0.011097  -0.049250
+   6 Cl      1.012631  -3.088072   1.483866    0.013796  -0.035086   0.022030
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     5
+ neb: final energy  -595.51951588901125     
+ neb: running bead                     6
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.65292368    0.91114665   -1.16052226     2.000
+     2    1.59958659    8.66185019    4.16549819     1.720
+     3    0.20112852    3.34147507    0.59139498     1.300
+     4    0.77009509    1.01471737   -2.71641965     1.300
+     5   -3.01556771   -0.03111721   -2.31222260     1.300
+     6    1.54938412   -4.08305603    1.73803846     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     21,     0 )       0
+    4 (     14,     0 )       0
+    5 (     20,     0 )       0
+    6 (     30,     0 )       0
+ number of -cosmo- surface points =      143
+ molecular surface =    142.404 angstrom**2
+ molecular volume  =     85.697 angstrom**3
+ G(cav/disp)       =      1.572 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     401.3s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     401.3s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.3756726678  6.78D-02  2.68D-02    401.3
+                 2     -595.3760969375  5.35D-03  2.99D-03    401.4
+                 3     -595.3761036411  6.36D-04  4.09D-04    401.6
+                 4     -595.3761037314  1.02D-04  6.26D-05    401.8
+                 5     -595.3761037358  1.69D-05  9.81D-06    402.1
+                 6     -595.3761037370  2.88D-06  1.55D-06    402.2
+                 7     -595.3761037325  5.22D-07  2.51D-07    402.3
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.3761037325
+ (electrostatic) solvation energy =       595.3761037325 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.376103732538
+      One-electron energy =   -943.119246149134
+      Two-electron energy =    290.281552202126
+ Nuclear repulsion energy =     51.529065913350
+             COSMO energy =      5.932524301121
+
+        Time for solution =      1.1s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9938
+    2  -25.7449
+    3  -11.3983
+    4  -10.3825
+    5   -7.8455
+    6   -7.8452
+    7   -7.8451
+    8   -1.1926
+    9   -0.9572
+   10   -0.9262
+   11   -0.5801
+   12   -0.5330
+   13   -0.3776
+   14   -0.3765
+   15   -0.3751
+   16   -0.3015
+   17   -0.3015
+   18   -0.3013
+   19   -0.0275
+   20    0.0723
+   21    0.1807
+   22    0.2802
+   23    0.7107
+   24    0.8257
+   25    0.8375
+   26    0.8551
+   27    0.9088
+   28    0.9946
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.192618D+00
+              MO Center=  8.5D-01,  4.6D+00,  2.2D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843334  2 F  s                 10     -0.254356  2 F  s          
+    11      0.224307  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.571560D-01
+              MO Center=  7.8D-01, -2.1D+00,  8.5D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.549623  6 Cl s                 34      0.548916  6 Cl s          
+    26     -0.457674  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.262265D-01
+              MO Center= -1.5D-01,  4.2D-01, -8.1D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.625317  1 C  s                  2      0.230755  1 C  s          
+     1     -0.205931  1 C  s                 21      0.188987  4 H  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.800698D-01
+              MO Center= -5.9D-01,  3.8D-01, -8.1D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.362894  1 C  px                 7      0.317555  1 C  px         
+     6     -0.223313  1 C  s                 21      0.215916  4 H  s          
+    24     -0.197077  5 H  s                  5     -0.173596  1 C  pz         
+    22      0.173650  4 H  s                 23     -0.172490  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.330445D-01
+              MO Center= -2.8D-01,  8.4D-01, -3.6D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.306522  1 C  pz                 5      0.294300  1 C  pz         
+    20      0.247713  3 H  s                  8      0.242921  1 C  py         
+     4      0.209661  1 C  py                19      0.189596  3 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-3.776035D-01
+              MO Center=  8.2D-01, -2.2D+00,  9.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.511383  6 Cl px                31      0.496205  6 Cl px         
+    27     -0.236232  6 Cl px                37     -0.190614  6 Cl pz         
+    36      0.185655  6 Cl py                33     -0.184043  6 Cl pz         
+    32      0.178735  6 Cl py         
+
+ Vector   14  Occ=2.000000D+00  E=-3.765495D-01
+              MO Center=  8.2D-01, -2.2D+00,  9.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.518893  6 Cl pz                33      0.503854  6 Cl pz         
+    29     -0.239866  6 Cl pz                36      0.220473  6 Cl py         
+    32      0.216908  6 Cl py         
+
+ Vector   15  Occ=2.000000D+00  E=-3.750619D-01
+              MO Center=  7.8D-01, -2.1D+00,  8.7D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.492448  6 Cl py                32      0.469433  6 Cl py         
+    35     -0.237768  6 Cl px                31     -0.227238  6 Cl px         
+    28     -0.224543  6 Cl py                37     -0.155362  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.015451D-01
+              MO Center=  8.5D-01,  4.6D+00,  2.2D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.495133  2 F  px                12      0.382449  2 F  px         
+    17     -0.314004  2 F  py                18      0.285623  2 F  pz         
+    13     -0.242546  2 F  py                14      0.220618  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.015435D-01
+              MO Center=  8.5D-01,  4.6D+00,  2.2D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.470555  2 F  pz                16     -0.401951  2 F  px         
+    14      0.363465  2 F  pz                12     -0.310476  2 F  px         
+    17     -0.205787  2 F  py                13     -0.158957  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.012674D-01
+              MO Center=  8.5D-01,  4.6D+00,  2.2D+00, r^2= 4.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.533144  2 F  py                13      0.411596  2 F  py         
+    18      0.349670  2 F  pz                14      0.269945  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-2.752734D-02
+              MO Center= -3.0D-01,  4.1D-01, -4.1D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.415503  1 C  s                  8     -0.411924  1 C  py         
+     9      0.333343  1 C  pz                20     -0.304434  3 H  s          
+     4     -0.268420  1 C  py                24     -0.239521  5 H  s          
+     5      0.229925  1 C  pz                 7      0.152314  1 C  px         
+
+ Vector   20  Occ=0.000000D+00  E= 7.229412D-02
+              MO Center= -3.8D-01,  1.0D+00, -3.0D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.735551  3 H  s                  6     -0.612568  1 C  s          
+    24      0.470342  5 H  s                  8     -0.461685  1 C  py         
+     4     -0.251197  1 C  py                 7      0.251903  1 C  px         
+    19      0.189069  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 1.806769D-01
+              MO Center= -9.5D-01,  4.4D-01, -7.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.037962  5 H  s                 20     -0.591610  3 H  s          
+     7      0.559819  1 C  px                 9      0.476814  1 C  pz         
+     8      0.428034  1 C  py                 6     -0.342368  1 C  s          
+     3      0.249945  1 C  px                 5      0.203696  1 C  pz         
+     4      0.197558  1 C  py                23      0.155150  5 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 2.801798D-01
+              MO Center=  3.8D-01,  5.3D-01, -1.4D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.865446  4 H  s                  6     -1.160441  1 C  s          
+     7     -0.746463  1 C  px                 9      0.745925  1 C  pz         
+     3     -0.212775  1 C  px                 5      0.195527  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.107138D-01
+              MO Center=  6.7D-01, -1.8D+00,  7.0D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.724494  6 Cl s                 34     -1.582535  6 Cl s          
+    26     -0.413759  6 Cl s                  4     -0.287577  1 C  py         
+     5      0.180939  1 C  pz                 8      0.157051  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.257162D-01
+              MO Center=  6.2D-01, -1.7D+00,  6.9D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.804223  6 Cl py                36     -0.710607  6 Cl py         
+    33     -0.573182  6 Cl pz                37      0.509241  6 Cl pz         
+    30     -0.493787  6 Cl s                 34      0.476811  6 Cl s          
+     4     -0.417883  1 C  py                 8      0.287608  1 C  py         
+    31     -0.247249  6 Cl px                 7     -0.243540  1 C  px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.374788D-01
+              MO Center=  4.2D-01, -1.3D+00,  4.3D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.789094  6 Cl px                35     -0.722267  6 Cl px         
+    33     -0.608157  6 Cl pz                 9      0.564300  1 C  pz         
+    37      0.561364  6 Cl pz                 7     -0.477829  1 C  px         
+     5     -0.405201  1 C  pz                21      0.315031  4 H  s          
+     3      0.296698  1 C  px                27     -0.229901  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.551487D-01
+              MO Center=  7.8D-01, -2.1D+00,  8.6D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.727350  6 Cl px                32      0.709186  6 Cl py         
+    33      0.678216  6 Cl pz                35     -0.676985  6 Cl px         
+    36     -0.659663  6 Cl py                37     -0.631163  6 Cl pz         
+    27     -0.210913  6 Cl px                28     -0.205672  6 Cl py         
+    29     -0.196665  6 Cl pz                 9     -0.153087  1 C  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.088416D-01
+              MO Center= -3.3D-02, -4.1D-01, -1.7D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.863374  1 C  pz                 7     -0.755767  1 C  px         
+     5     -0.563345  1 C  pz                31     -0.507037  6 Cl px         
+    33      0.508097  6 Cl pz                35      0.491737  6 Cl px         
+    37     -0.489309  6 Cl pz                 3      0.464732  1 C  px         
+    21      0.451804  4 H  s                  6     -0.239017  1 C  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.945664D-01
+              MO Center= -3.8D-01,  6.5D-01, -4.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20     -0.943764  3 H  s                 24      0.897091  5 H  s          
+     7      0.881122  1 C  px                 8      0.861261  1 C  py         
+     9      0.646786  1 C  pz                 4     -0.588431  1 C  py         
+     3     -0.568417  1 C  px                19      0.487120  3 H  s          
+     5     -0.447112  1 C  pz                23     -0.368844  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   1.08238232 y =   0.53737947 z =   1.76134939
+
+ moments of inertia (a.u.)
+ ------------------
+        2261.301061559564           3.698604262945        -103.359018420443
+           3.698604262945         317.236582352220        -358.619686571599
+        -103.359018420443        -358.619686571599        2077.363425023060
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.24   1.99  0.41  1.14  1.28  1.42
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.51
+    3 H    1     0.58   0.21  0.37
+    4 H    1     0.65   0.45  0.20
+    5 H    1     0.60   0.27  0.33
+    6 Cl  17    17.93   2.00  1.96  5.91  1.05  2.92  0.99  3.10
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -3.637796      0.000000     34.773923
+     1   0 1 0     -3.508403      0.000000     18.336654
+     1   0 0 1     -7.049729      0.000000     55.635757
+
+     2   2 0 0    -22.770761      0.000000     76.123148
+     2   1 1 0     -7.404350      0.000000     15.130513
+     2   1 0 1     -6.879288      0.000000    115.292895
+     2   0 2 0   -106.370859      0.000000    975.838934
+     2   0 1 1    -29.631348      0.000000    197.034896
+     2   0 0 2    -37.235740      0.000000    228.671526
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.652924   0.911147  -1.160522    0.034815  -0.066331   0.024036
+   2 F       1.599587   8.661850   4.165498    0.000219   0.000799   0.000539
+   3 H       0.201129   3.341475   0.591395    0.033531   0.085031   0.039698
+   4 H       0.770095   1.014717  -2.716420    0.005955   0.019405  -0.020679
+   5 H      -3.015568  -0.031117  -2.312223   -0.079763  -0.023837  -0.057311
+   6 Cl      1.549384  -4.083056   1.738038    0.005243  -0.015066   0.013718
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     6
+ neb: final energy  -595.37610373253767     
+ neb: running bead                     7
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.62552484    0.85092556   -1.24013740     2.000
+     2    1.94020452    9.87956080    4.94138846     1.720
+     3    0.35138939    3.73042980    0.91275160     1.300
+     4    0.76741515    0.97901109   -2.72842160     1.300
+     5   -3.32509929   -0.06474327   -2.79867787     1.300
+     6    2.00968860   -4.99568515    2.46368333     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     27,     0 )       0
+    2 (     32,     0 )       0
+    3 (     23,     0 )       0
+    4 (     12,     0 )       0
+    5 (     21,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      147
+ molecular surface =    152.995 angstrom**2
+ molecular volume  =     91.803 angstrom**3
+ G(cav/disp)       =      1.625 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     402.6s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     402.6s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.2673979561  3.76D-02  1.50D-02    402.6
+                 2     -595.2675641746  3.61D-03  1.62D-03    402.7
+                 3     -595.2675688440  1.01D-03  6.13D-04    402.9
+                 4     -595.2675692436  3.69D-04  2.69D-04    403.2
+                 5     -595.2675693059  1.56D-04  1.21D-04    403.5
+                 6     -595.2675693172  7.02D-05  5.50D-05    403.7
+                 7     -595.2675693205  3.22D-05  2.53D-05    403.9
+                 8     -595.2675693194  1.48D-05  1.16D-05    404.2
+                 9     -595.2675692952  6.82D-06  5.35D-06    404.3
+                10     -595.2675693149  3.15D-06  2.46D-06    404.5
+                11     -595.2675692864  1.45D-06  1.15D-06    404.7
+                12     -595.2675692880  6.73D-07  5.36D-07    404.8
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.2675692880
+ (electrostatic) solvation energy =       595.2675692880 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.267569287981
+      One-electron energy =   -928.961270802533
+      Two-electron energy =    283.422786347822
+ Nuclear repulsion energy =     44.248243440454
+             COSMO energy =      6.022671726276
+
+        Time for solution =      2.2s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9809
+    2  -25.7462
+    3  -11.3852
+    4  -10.3703
+    5   -7.8332
+    6   -7.8332
+    7   -7.8332
+    8   -1.1942
+    9   -0.9484
+   10   -0.9073
+   11   -0.5428
+   12   -0.4628
+   13   -0.3706
+   14   -0.3705
+   15   -0.3697
+   16   -0.3031
+   17   -0.3031
+   18   -0.3031
+   19   -0.0540
+   20    0.0384
+   21    0.1126
+   22    0.3079
+   23    0.7232
+   24    0.8325
+   25    0.8596
+   26    0.8641
+   27    0.8913
+   28    0.9758
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.194221D+00
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843398  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224245  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.484154D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 8.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.564317  6 Cl s                 30      0.554975  6 Cl s          
+    26     -0.465226  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.072774D-01
+              MO Center= -1.0D-01,  4.8D-01, -9.5D-01, r^2= 8.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.619600  1 C  s                  2      0.239099  1 C  s          
+    21      0.217822  4 H  s                  1     -0.207498  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.428232D-01
+              MO Center= -5.7D-01,  4.3D-01, -7.4D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6     -0.346090  1 C  s                  3      0.329673  1 C  px         
+     7      0.287965  1 C  px                 5     -0.235485  1 C  pz         
+    21      0.218906  4 H  s                 24     -0.192894  5 H  s          
+     9     -0.182807  1 C  pz                22      0.171803  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-4.627935D-01
+              MO Center= -4.2D-01,  7.6D-01, -4.8D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.304854  1 C  pz                20      0.272208  3 H  s          
+     5      0.259429  1 C  pz                 8      0.223874  1 C  py         
+    24     -0.217960  5 H  s                  7      0.187197  1 C  px         
+     4      0.177141  1 C  py                19      0.158643  3 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-3.705822D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.441103  6 Cl pz                33      0.418945  6 Cl pz         
+    35     -0.379650  6 Cl px                31     -0.361000  6 Cl px         
+    29     -0.200390  6 Cl pz                27      0.172629  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-3.704640D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.354854  6 Cl px                36      0.346775  6 Cl py         
+    31      0.337379  6 Cl px                32      0.329766  6 Cl py         
+    37      0.303855  6 Cl pz                33      0.288898  6 Cl pz         
+    27     -0.161338  6 Cl px                28     -0.157691  6 Cl py         
+
+ Vector   15  Occ=2.000000D+00  E=-3.696856D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.466568  6 Cl py                32      0.442141  6 Cl py         
+    35     -0.261499  6 Cl px                31     -0.248098  6 Cl px         
+    37     -0.227318  6 Cl pz                33     -0.214936  6 Cl pz         
+    28     -0.211597  6 Cl py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.031071D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.424027  2 F  px                18      0.394557  2 F  pz         
+    12      0.327408  2 F  px                14      0.304653  2 F  pz         
+    17     -0.299980  2 F  py                13     -0.231629  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.031068D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.485674  2 F  px                18     -0.409542  2 F  pz         
+    12      0.375009  2 F  px                14     -0.316224  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.030916D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.560007  2 F  py                13      0.432385  2 F  py         
+    18      0.319468  2 F  pz                14      0.246661  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-5.396720D-02
+              MO Center= -3.6D-01,  9.1D-01, -2.6D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.530722  3 H  s                  6     -0.446416  1 C  s          
+    24      0.362424  5 H  s                  9     -0.256688  1 C  pz         
+     8      0.230803  1 C  py                19      0.204117  3 H  s          
+     5     -0.200810  1 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 3.841374D-02
+              MO Center= -2.9D-01,  7.7D-01, -4.5D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.597270  1 C  py                20     -0.458419  3 H  s          
+     4      0.358628  1 C  py                 7     -0.246453  1 C  px         
+    24     -0.218534  5 H  s                  6      0.214179  1 C  s          
+
+ Vector   21  Occ=0.000000D+00  E= 1.126178D-01
+              MO Center= -9.9D-01,  3.9D-01, -9.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.828513  5 H  s                  7      0.477568  1 C  px         
+     9      0.400818  1 C  pz                20     -0.398872  3 H  s          
+     3      0.267881  1 C  px                 8      0.269008  1 C  py         
+     6     -0.249720  1 C  s                  5      0.215612  1 C  pz         
+    23      0.187188  5 H  s                  4      0.160221  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 3.078981D-01
+              MO Center=  4.2D-01,  5.2D-01, -1.5D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.982103  4 H  s                  6     -1.289062  1 C  s          
+     9      0.782050  1 C  pz                 7     -0.748165  1 C  px         
+     3     -0.200569  1 C  px                 5      0.189852  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.232398D-01
+              MO Center=  9.9D-01, -2.5D+00,  1.2D+00, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.818369  6 Cl s                 34     -1.675381  6 Cl s          
+    26     -0.434594  6 Cl s                  4     -0.165743  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.325232D-01
+              MO Center=  7.7D-01, -2.0D+00,  8.9D-01, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.829271  6 Cl py                36     -0.753486  6 Cl py         
+    33     -0.511782  6 Cl pz                37      0.464931  6 Cl pz         
+     4     -0.430024  1 C  py                31     -0.381400  6 Cl px         
+    35      0.346584  6 Cl px                 8      0.326727  1 C  py         
+     5      0.311143  1 C  pz                30     -0.294903  6 Cl s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.596370D-01
+              MO Center=  8.3D-01, -2.1D+00,  1.0D+00, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.848611  6 Cl px                35     -0.786534  6 Cl px         
+    33     -0.762698  6 Cl pz                37      0.707037  6 Cl pz         
+     7     -0.400708  1 C  px                 9      0.376904  1 C  pz         
+     3      0.251837  1 C  px                27     -0.246443  6 Cl px         
+    21      0.239709  4 H  s                  5     -0.222995  1 C  pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.641340D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.756551  6 Cl py                33      0.719404  6 Cl pz         
+    36     -0.703034  6 Cl py                31      0.677447  6 Cl px         
+    37     -0.668491  6 Cl pz                35     -0.629505  6 Cl px         
+    28     -0.219532  6 Cl py                29     -0.208756  6 Cl pz         
+    27     -0.196581  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 8.913271D-01
+              MO Center= -1.6D-01, -8.7D-02, -2.4D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.909853  1 C  px                 9     -0.886982  1 C  pz         
+     3     -0.554063  1 C  px                21     -0.539924  4 H  s          
+     5      0.527120  1 C  pz                31      0.422780  6 Cl px         
+    35     -0.398894  6 Cl px                 6      0.355153  1 C  s          
+    33     -0.276344  6 Cl pz                22     -0.267161  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.757903D-01
+              MO Center=  4.0D-02, -3.9D-01, -1.4D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.760433  1 C  py                 8     -0.701844  1 C  py         
+    32      0.519111  6 Cl py                36     -0.513974  6 Cl py         
+     7      0.399363  1 C  px                 3     -0.391710  1 C  px         
+     5     -0.351970  1 C  pz                33     -0.340649  6 Cl pz         
+    37      0.337174  6 Cl pz                 9      0.330462  1 C  pz         
+
+
+ center of mass
+ --------------
+ x =   1.41189158 y =   0.40432438 z =   2.32637856
+
+ moments of inertia (a.u.)
+ ------------------
+        3076.923848417210          30.387187882676        -145.576503979405
+          30.387187882676         429.231424216257        -420.454471216084
+        -145.576503979405        -420.454471216084        2831.249952829514
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.19   1.99  0.43  1.08  1.32  1.37
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.54   0.15  0.38
+    4 H    1     0.65   0.47  0.17
+    5 H    1     0.63   0.21  0.42
+    6 Cl  17    17.99   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -4.488237      0.000000     45.667103
+     1   0 1 0     -3.194319      0.000000     13.739651
+     1   0 0 1     -8.740442      0.000000     74.299940
+
+     2   2 0 0    -25.308856      0.000000    116.656336
+     2   1 1 0     -8.225101      0.000000      0.922970
+     2   1 0 1    -11.323526      0.000000    182.643956
+     2   0 2 0   -136.411098      0.000000   1321.941493
+     2   0 1 1    -35.834759      0.000000    224.719771
+     2   0 0 2    -46.446883      0.000000    348.279026
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.625525   0.850926  -1.240137    0.275203  -0.024898  -0.210858
+   2 F       1.940205   9.879561   4.941388    0.000038   0.000109   0.000102
+   3 H       0.351389   3.730430   0.912752    0.023965   0.069536   0.035610
+   4 H       0.767415   0.979011  -2.728422   -0.224309  -0.025724   0.230839
+   5 H      -3.325099  -0.064743  -2.798678   -0.075703  -0.017372  -0.056918
+   6 Cl      2.009689  -4.995685   2.463683    0.000806  -0.001650   0.001227
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     7
+ neb: final energy  -595.26756928798147     
+ neb: running bead                     8
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.60763614    0.80859493   -1.25757868     2.000
+     2    2.33927301   11.11313436    5.74612487     1.720
+     3    0.49109974    4.16337419    1.19432227     1.300
+     4    0.71062961    1.02752379   -2.82485142     1.300
+     5   -3.66332501   -0.18181233   -3.33777735     1.300
+     6    2.39550524   -5.90980170    3.12623845     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     27,     0 )       0
+    2 (     32,     0 )       0
+    3 (     27,     0 )       0
+    4 (     14,     0 )       0
+    5 (     23,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      155
+ molecular surface =    161.390 angstrom**2
+ molecular volume  =     96.547 angstrom**3
+ G(cav/disp)       =      1.667 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     405.0s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     405.0s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.1693045717  1.83D-02  5.53D-03    405.0
+                 2     -595.1693805409  6.55D-04  4.14D-04    405.2
+                 3     -595.1693807293  1.51D-04  1.19D-04    405.5
+                 4     -595.1693807505  6.90D-05  3.71D-05    405.9
+                 5     -595.1693807494  2.90D-05  2.42D-05    406.1
+                 6     -595.1693807520  1.03D-05  7.86D-06    406.3
+                 7     -595.1693807663  4.91D-06  2.50D-06    406.5
+                 8     -595.1693807447  1.92D-06  1.60D-06    406.7
+                 9     -595.1693807451  7.52D-07  5.30D-07    406.8
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.1693807451
+ (electrostatic) solvation energy =       595.1693807451 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.169380745087
+      One-electron energy =   -918.366615811777
+      Two-electron energy =    278.290708888049
+ Nuclear repulsion energy =     38.809569295190
+             COSMO energy =      6.096956883451
+
+        Time for solution =      1.9s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9778
+    2  -25.7449
+    3  -11.3642
+    4  -10.3674
+    5   -7.8303
+    6   -7.8303
+    7   -7.8303
+    8   -1.1930
+    9   -0.9462
+   10   -0.8892
+   11   -0.5092
+   12   -0.3993
+   13   -0.3683
+   14   -0.3683
+   15   -0.3683
+   16   -0.3019
+   17   -0.3019
+   18   -0.3019
+   19   -0.0875
+   20    0.0377
+   21    0.0587
+   22    0.3024
+   23    0.7297
+   24    0.8597
+   25    0.8666
+   26    0.8668
+   27    0.9034
+   28    0.9487
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.192986D+00
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.461840D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 8.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.565238  6 Cl s                 30      0.554646  6 Cl s          
+    26     -0.465345  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.892304D-01
+              MO Center= -6.7D-02,  4.8D-01, -1.0D+00, r^2= 8.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.602826  1 C  s                  2      0.240270  1 C  s          
+    21      0.227470  4 H  s                  1     -0.205271  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.091583D-01
+              MO Center= -4.8D-01,  4.6D-01, -6.3D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.454398  1 C  s                  5      0.294950  1 C  pz         
+     3     -0.278345  1 C  px                 9      0.244698  1 C  pz         
+     7     -0.240431  1 C  px                21     -0.218402  4 H  s          
+    22     -0.201344  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-3.993286D-01
+              MO Center= -6.5D-01,  6.1D-01, -7.2D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.332253  5 H  s                  9     -0.280201  1 C  pz         
+    20     -0.259456  3 H  s                  7     -0.242572  1 C  px         
+     5     -0.212159  1 C  pz                 8     -0.210379  1 C  py         
+     3     -0.178824  1 C  px                23      0.166582  5 H  s          
+     4     -0.152571  1 C  py         
+
+ Vector   13  Occ=2.000000D+00  E=-3.683086D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.482039  6 Cl px                31      0.457089  6 Cl px         
+    37     -0.321067  6 Cl pz                33     -0.304482  6 Cl pz         
+    27     -0.218713  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-3.682984D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.428731  6 Cl pz                33      0.406504  6 Cl pz         
+    35      0.316356  6 Cl px                31      0.299961  6 Cl px         
+    36      0.235597  6 Cl py                32      0.223534  6 Cl py         
+    29     -0.194513  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-3.682795D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.528995  6 Cl py                32      0.501304  6 Cl py         
+    28     -0.239902  6 Cl py                37     -0.229211  6 Cl pz         
+    33     -0.217110  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.018775D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.495390  2 F  py                18      0.384580  2 F  pz         
+    13      0.382495  2 F  py                14      0.296938  2 F  pz         
+    16      0.179340  2 F  px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.018701D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.523559  2 F  pz                14      0.404252  2 F  pz         
+    17     -0.334574  2 F  py                13     -0.258332  2 F  py         
+    16     -0.198537  2 F  px                12     -0.153295  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.018699D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.594888  2 F  px                12      0.459326  2 F  px         
+    17     -0.261004  2 F  py                13     -0.201527  2 F  py         
+
+ Vector   19  Occ=0.000000D+00  E=-8.748237D-02
+              MO Center= -3.5D-01,  1.3D+00, -1.3D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.597934  3 H  s                 24      0.394209  5 H  s          
+     6     -0.330613  1 C  s                 19      0.251872  3 H  s          
+
+ Vector   20  Occ=0.000000D+00  E= 3.769372D-02
+              MO Center= -2.6D-01,  6.1D-01, -5.3D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.654137  1 C  py                 4      0.396632  1 C  py         
+    20     -0.314852  3 H  s                  7     -0.201646  1 C  px         
+
+ Vector   21  Occ=0.000000D+00  E= 5.869046D-02
+              MO Center= -9.7D-01,  3.7D-01, -1.0D+00, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.663587  5 H  s                  7      0.454568  1 C  px         
+     9      0.364979  1 C  pz                 3      0.290762  1 C  px         
+    20     -0.291520  3 H  s                  5      0.226337  1 C  pz         
+    23      0.194908  5 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 3.023938D-01
+              MO Center=  3.8D-01,  5.4D-01, -1.5D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.955621  4 H  s                  6     -1.268287  1 C  s          
+     9      0.810939  1 C  pz                 7     -0.683531  1 C  px         
+     5      0.211829  1 C  pz                 3     -0.192047  1 C  px         
+
+ Vector   23  Occ=0.000000D+00  E= 7.296530D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.858521  6 Cl s                 34     -1.713970  6 Cl s          
+    26     -0.443709  6 Cl s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.596746D-01
+              MO Center=  1.1D+00, -2.8D+00,  1.5D+00, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.932963  6 Cl py                36     -0.863496  6 Cl py         
+    33     -0.580503  6 Cl pz                37      0.537269  6 Cl pz         
+    31     -0.446080  6 Cl px                35      0.412874  6 Cl px         
+    28     -0.271071  6 Cl py                 4     -0.256533  1 C  py         
+     8      0.205987  1 C  py                 9     -0.206524  1 C  pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.665994D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.943567  6 Cl px                35     -0.876541  6 Cl px         
+    33     -0.810618  6 Cl pz                37      0.753034  6 Cl pz         
+    27     -0.273833  6 Cl px                29      0.235250  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.668034D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.769356  6 Cl py                33      0.727207  6 Cl pz         
+    36     -0.714778  6 Cl py                37     -0.675617  6 Cl pz         
+    31      0.661657  6 Cl px                35     -0.614718  6 Cl px         
+    28     -0.223268  6 Cl py                29     -0.211037  6 Cl pz         
+    27     -0.192014  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.034005D-01
+              MO Center= -3.7D-01,  3.4D-01, -5.1D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     -0.983153  1 C  pz                 7      0.928560  1 C  px         
+    21     -0.593879  4 H  s                  3     -0.590213  1 C  px         
+     5      0.579343  1 C  pz                 6      0.398238  1 C  s          
+    22     -0.270835  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.487205D-01
+              MO Center= -1.7D-01,  8.5D-02, -4.7D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.898191  1 C  py                 8     -0.775284  1 C  py         
+     3     -0.447815  1 C  px                 7      0.431859  1 C  px         
+     5     -0.310977  1 C  pz                32      0.275016  6 Cl py         
+    36     -0.265563  6 Cl py                 9      0.253146  1 C  pz         
+    33     -0.188969  6 Cl pz                37      0.182454  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   1.71672375 y =   0.27864939 z =   2.87560414
+
+ moments of inertia (a.u.)
+ ------------------
+        4026.951339486292          36.588664323158        -196.730760151936
+          36.588664323158         558.258394029028        -502.338195144680
+        -196.730760151936        -502.338195144680        3708.717190851709
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.18   1.99  0.45  1.03  1.37  1.34
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.43   0.11  0.32
+    4 H    1     0.70   0.48  0.22
+    5 H    1     0.70   0.18  0.51
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -5.106176      0.000000     55.669634
+     1   0 1 0     -2.808019      0.000000      9.412236
+     1   0 0 1     -9.986989      0.000000     92.347399
+
+     2   2 0 0    -28.604193      0.000000    163.184808
+     2   1 1 0    -10.276972      0.000000     -6.205569
+     2   1 0 1    -16.935036      0.000000    263.678816
+     2   0 2 0   -168.860176      0.000000   1727.599152
+     2   0 1 1    -43.137332      0.000000    257.209909
+     2   0 0 2    -57.864172      0.000000    493.344770
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.607636   0.808595  -1.257579    0.054860  -0.045057   0.025890
+   2 F       2.339273  11.113134   5.746125    0.000027   0.000060   0.000066
+   3 H       0.491100   4.163374   1.194322    0.014201   0.049284   0.024759
+   4 H       0.710630   1.027524  -2.824851   -0.007085   0.009472  -0.001388
+   5 H      -3.663325  -0.181812  -3.337777   -0.062032  -0.013466  -0.049642
+   6 Cl      2.395505  -5.909802   3.126238    0.000029  -0.000294   0.000316
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     8
+ neb: final energy  -595.16938074508676     
+ neb: running bead                     9
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.58548228    0.75856499   -1.27175323     2.000
+     2    2.69915525   12.55226063    6.47798081     1.720
+     3    0.62129348    4.68984364    1.47007565     1.300
+     4    0.65221017    1.06643014   -2.93259460     1.300
+     5   -3.99003892   -0.34584652   -3.85501428     1.300
+     6    2.63166633   -6.82453003    3.47624291     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     29,     0 )       0
+    4 (     15,     0 )       0
+    5 (     27,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      161
+ molecular surface =    168.023 angstrom**2
+ molecular volume  =    100.098 angstrom**3
+ G(cav/disp)       =      1.700 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     407.0s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     407.1s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.0978088499  1.29D-02  5.50D-03    407.1
+                 2     -595.0978417526  6.96D-04  5.49D-04    407.3
+                 3     -595.0978422226  4.16D-04  3.84D-04    407.6
+                 4     -595.0978425082  2.87D-04  1.97D-04    408.0
+                 5     -595.0978426478  1.32D-04  9.85D-05    408.4
+                 6     -595.0978426599  4.18D-05  2.99D-05    408.7
+                 7     -595.0978426611  2.19D-05  1.98D-05    409.0
+                 8     -595.0978426676  1.49D-05  1.08D-05    409.3
+                 9     -595.0978426846  7.25D-06  6.42D-06    409.5
+                10     -595.0978426436  3.96D-06  3.17D-06    409.7
+                11     -595.0978426609  1.78D-06  1.55D-06    409.9
+                12     -595.0978426655  1.31D-06  8.24D-07    410.1
+                13     -595.0978426762  8.30D-07  5.22D-07    410.3
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.0978426762
+ (electrostatic) solvation energy =       595.0978426762 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.097842676226
+      One-electron energy =   -910.228203878018
+      Two-electron energy =    274.303965796248
+ Nuclear repulsion energy =     34.751243232442
+             COSMO energy =      6.075152173102
+
+        Time for solution =      3.2s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9778
+    2  -25.7453
+    3  -11.3551
+    4  -10.3674
+    5   -7.8303
+    6   -7.8303
+    7   -7.8303
+    8   -1.1934
+    9   -0.9463
+   10   -0.8782
+   11   -0.4983
+   12   -0.3684
+   13   -0.3684
+   14   -0.3684
+   15   -0.3453
+   16   -0.3023
+   17   -0.3023
+   18   -0.3023
+   19   -0.1103
+   20    0.0203
+   21    0.0379
+   22    0.2968
+   23    0.7300
+   24    0.8658
+   25    0.8667
+   26    0.8667
+   27    0.9175
+   28    0.9228
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.193404D+00
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.462637D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 8.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.565312  6 Cl s                 30      0.554587  6 Cl s          
+    26     -0.465337  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.782066D-01
+              MO Center= -5.9D-02,  4.7D-01, -1.0D+00, r^2= 8.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.599143  1 C  s                  2      0.246078  1 C  s          
+    21      0.227510  4 H  s                  1     -0.205716  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-4.983103D-01
+              MO Center= -3.9D-01,  4.2D-01, -5.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.500863  1 C  s                  5      0.340544  1 C  pz         
+     9      0.289629  1 C  pz                 3     -0.237539  1 C  px         
+    21     -0.217675  4 H  s                 22     -0.213857  4 H  s          
+     7     -0.199107  1 C  px         
+
+ Vector   12  Occ=2.000000D+00  E=-3.684212D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.494251  6 Cl py                32      0.468439  6 Cl py         
+    37     -0.297880  6 Cl pz                33     -0.282322  6 Cl pz         
+    28     -0.224168  6 Cl py         
+
+ Vector   13  Occ=2.000000D+00  E=-3.684030D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.401545  6 Cl px                37     -0.387412  6 Cl pz         
+    31      0.380648  6 Cl px                33     -0.367256  6 Cl pz         
+    27     -0.182149  6 Cl px                29      0.175740  6 Cl pz         
+    36     -0.167905  6 Cl py                32     -0.159162  6 Cl py         
+
+ Vector   14  Occ=2.000000D+00  E=-3.684007D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.414445  6 Cl px                31      0.392882  6 Cl px         
+    37      0.317343  6 Cl pz                33      0.300830  6 Cl pz         
+    36      0.258927  6 Cl py                32      0.245463  6 Cl py         
+    27     -0.188002  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.453304D-01
+              MO Center= -1.1D+00,  3.2D-01, -1.2D+00, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.486418  5 H  s                  7     -0.267602  1 C  px         
+     9     -0.252236  1 C  pz                20     -0.191657  3 H  s          
+    23      0.190505  5 H  s                  3     -0.187070  1 C  px         
+     5     -0.177162  1 C  pz                 8     -0.168966  1 C  py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.022957D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.514901  2 F  py                13      0.397560  2 F  py         
+    18      0.368862  2 F  pz                14      0.284802  2 F  pz         
+    16      0.155867  2 F  px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.022873D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.485407  2 F  pz                14      0.374793  2 F  pz         
+    16     -0.365584  2 F  px                12     -0.282275  2 F  px         
+    17     -0.237066  2 F  py                13     -0.183044  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.022872D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.517229  2 F  px                12      0.399364  2 F  px         
+    17     -0.322725  2 F  py                13     -0.249183  2 F  py         
+    18      0.231936  2 F  pz                14      0.179083  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-1.102934D-01
+              MO Center= -8.2D-02,  1.9D+00,  2.7D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.658684  3 H  s                 24      0.318622  5 H  s          
+    19      0.305168  3 H  s                  6     -0.176281  1 C  s          
+
+ Vector   20  Occ=0.000000D+00  E= 2.025684D-02
+              MO Center= -9.0D-01,  3.8D-01, -1.0D+00, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.553312  5 H  s                  7      0.369906  1 C  px         
+     9      0.303677  1 C  pz                 8      0.294959  1 C  py         
+    20     -0.261069  3 H  s                  3      0.257679  1 C  px         
+     5      0.206134  1 C  pz                 4      0.199717  1 C  py         
+    23      0.173675  5 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.789418D-02
+              MO Center= -3.3D-01,  4.3D-01, -6.7D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.602614  1 C  py                 4      0.360787  1 C  py         
+     7     -0.332821  1 C  px                 3     -0.205008  1 C  px         
+
+ Vector   22  Occ=0.000000D+00  E= 2.967878D-01
+              MO Center=  3.4D-01,  5.6D-01, -1.5D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.896749  4 H  s                  6     -1.214289  1 C  s          
+     9      0.822913  1 C  pz                 7     -0.618253  1 C  px         
+     5      0.229993  1 C  pz                 3     -0.180124  1 C  px         
+     8     -0.159415  1 C  py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.299795D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.861679  6 Cl s                 34     -1.716977  6 Cl s          
+    26     -0.444433  6 Cl s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.658136D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.993262  6 Cl py                36     -0.922335  6 Cl py         
+    33     -0.600090  6 Cl pz                37      0.557238  6 Cl pz         
+    31     -0.438106  6 Cl px                35      0.406824  6 Cl px         
+    28     -0.288293  6 Cl py                29      0.174175  6 Cl pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.667050D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.915070  6 Cl px                35     -0.850096  6 Cl px         
+    33     -0.842946  6 Cl pz                37      0.783093  6 Cl pz         
+    27     -0.265561  6 Cl px                29      0.244630  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.667179D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.740668  6 Cl py                31      0.725836  6 Cl px         
+    33      0.695541  6 Cl pz                36     -0.688082  6 Cl py         
+    35     -0.674303  6 Cl px                37     -0.646159  6 Cl pz         
+    28     -0.214948  6 Cl py                27     -0.210643  6 Cl px         
+    29     -0.201851  6 Cl pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.174850D-01
+              MO Center= -4.3D-01,  3.8D-01, -4.8D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.072236  1 C  pz                 7     -0.806207  1 C  px         
+     5     -0.694657  1 C  pz                21      0.541377  4 H  s          
+     3      0.525657  1 C  px                 6     -0.340221  1 C  s          
+    22      0.270243  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.228363D-01
+              MO Center= -7.7D-02,  1.1D+00, -2.2D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.845391  1 C  py                 8     -0.711661  1 C  py         
+    19      0.684513  3 H  s                 20     -0.472815  3 H  s          
+     5      0.209177  1 C  pz                 7     -0.202304  1 C  px         
+    21      0.187288  4 H  s          
+
+
+ center of mass
+ --------------
+ x =   1.93565724 y =   0.20846926 z =   3.24697713
+
+ moments of inertia (a.u.)
+ ------------------
+        5187.058100691865          12.501974500986        -241.915235422850
+          12.501974500986         680.775930638120        -662.095522930897
+        -241.915235422850        -662.095522930897        4792.438581560327
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.11   1.99  0.48  0.98  1.41  1.25
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.20   0.05  0.15
+    4 H    1     0.72   0.48  0.24
+    5 H    1     0.97   0.22  0.75
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -4.625737      0.000000     62.801296
+     1   0 1 0     -1.840828      0.000000      6.915152
+     1   0 0 1     -9.892572      0.000000    104.449904
+
+     2   2 0 0    -34.760386      0.000000    202.093833
+     2   1 1 0    -13.473305      0.000000      1.930930
+     2   1 0 1    -25.131195      0.000000    331.736848
+     2   0 2 0   -206.992105      0.000000   2236.498836
+     2   0 1 1    -52.881922      0.000000    327.828436
+     2   0 0 2    -70.841461      0.000000    618.437126
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.585482   0.758565  -1.271753    0.045937  -0.009195   0.039482
+   2 F       2.699155  12.552261   6.477981    0.000025   0.000067   0.000062
+   3 H       0.621293   4.689844   1.470076    0.003833   0.016851   0.007771
+   4 H       0.652210   1.066430  -2.932595    0.002399   0.005571  -0.006142
+   5 H      -3.990039  -0.345847  -3.855014   -0.052213  -0.013195  -0.041250
+   6 Cl      2.631666  -6.824530   3.476243    0.000018  -0.000099   0.000077
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     9
+ neb: final energy  -595.09784267622570     
+ neb: sum0a,sum0b,sum0,sum0_old=  0.26745811898394267       0.41762091620748809       0.41762091620748809       0.26745811898394267                         1 F   5.0000000000000010E-002
+ neb: |<s|s>|,<g|s>=  0.20049710201116394       0.99218701218658456     
+ neb: s=g and itm reset to 0
+ neb: sum,sum0,sum0_old=  0.99218701218658456       0.41762091620748809       0.26745811898394267     
+ neb: |<s|s>|,<g|s>=   5.1716353214814235E-002  0.26745811898394267     
+ neb: taking fixed point step, running internal beads
+ neb: running bead                     2
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.48156154    1.02879463   -0.72030576     2.000
+     2   -0.00924963    4.38684030    1.56677057     1.720
+     3    0.24269038    2.10798782    0.55488562     1.300
+     4    0.51073052    0.98155967   -2.33189625     1.300
+     5   -2.24271532    0.77519317   -0.24620555     1.300
+     6    0.64927701   -1.48553063    0.72779388     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     24,     0 )       0
+    3 (      5,     0 )       0
+    4 (     14,     0 )       0
+    5 (     13,     0 )       0
+    6 (     24,     0 )       0
+ number of -cosmo- surface points =       98
+ molecular surface =     89.687 angstrom**2
+ molecular volume  =     55.567 angstrom**3
+ G(cav/disp)       =      1.308 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     410.9s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     410.9s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5049970254  1.33D-01  3.38D-02    410.9
+                 2     -595.5057364867  6.80D-03  3.26D-03    411.0
+                 3     -595.5057428100  6.09D-04  4.56D-04    411.2
+                 4     -595.5057428908  1.02D-04  7.64D-05    411.4
+                 5     -595.5057428931  1.71D-05  1.27D-05    411.6
+                 6     -595.5057428983  2.85D-06  2.13D-06    411.8
+                 7     -595.5057428909  4.82D-07  3.44D-07    411.9
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5057428909
+ (electrostatic) solvation energy =       595.5057428909 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.505742890910
+      One-electron energy =  -1046.671567079426
+      Two-electron energy =    341.191238112644
+ Nuclear repulsion energy =    103.030278730360
+             COSMO energy =      6.944307345511
+
+        Time for solution =      1.0s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0516
+    2  -25.8273
+    3  -11.1015
+    4  -10.4542
+    5   -7.9187
+    6   -7.9135
+    7   -7.9134
+    8   -1.2796
+    9   -1.1691
+   10   -0.8694
+   11   -0.6595
+   12   -0.6240
+   13   -0.5030
+   14   -0.4231
+   15   -0.4140
+   16   -0.3685
+   17   -0.3657
+   18   -0.2885
+   19    0.2933
+   20    0.3362
+   21    0.3857
+   22    0.5112
+   23    0.7666
+   24    0.8271
+   25    0.8357
+   26    0.8795
+   27    0.9398
+   28    1.0316
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.279589D+00
+              MO Center= -1.7D-03,  2.2D+00,  7.8D-01, r^2= 5.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.787864  2 F  s                 10     -0.244189  2 F  s          
+    11      0.223281  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.169136D+00
+              MO Center=  1.0D-01, -1.6D-01,  1.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.452862  6 Cl s                  6      0.425735  1 C  s          
+    26     -0.360443  6 Cl s                 34      0.286700  6 Cl s          
+    15     -0.157277  2 F  s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.694484D-01
+              MO Center= -5.8D-04,  2.6D-02, -6.5D-04, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.571289  1 C  s                 34     -0.470539  6 Cl s          
+    30     -0.365482  6 Cl s                 26      0.296644  6 Cl s          
+     1     -0.168050  1 C  s                  2      0.157963  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.594987D-01
+              MO Center= -1.9D-01,  3.7D-01, -4.4D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.278259  1 C  px                 5     -0.239123  1 C  pz         
+     7      0.231681  1 C  px                21      0.222395  4 H  s          
+     9     -0.204351  1 C  pz                23     -0.192872  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-6.240185D-01
+              MO Center= -1.4D-01,  6.1D-01, -3.2D-02, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.216272  1 C  pz                19      0.209666  3 H  s          
+     3      0.192317  1 C  px                 4      0.189432  1 C  py         
+     9      0.182376  1 C  pz                 7      0.163245  1 C  px         
+     8      0.157399  1 C  py                15     -0.153663  2 F  s          
+
+ Vector   13  Occ=2.000000D+00  E=-5.029621D-01
+              MO Center=  1.1D-01, -1.5D-01,  1.5D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.409815  6 Cl py                36      0.255214  6 Cl py         
+    34     -0.225990  6 Cl s                  4     -0.215250  1 C  py         
+    33     -0.213834  6 Cl pz                 8     -0.192237  1 C  py         
+    28     -0.190270  6 Cl py                31     -0.155892  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-4.231031D-01
+              MO Center=  2.5D-01, -1.1D-01,  4.2D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.442478  6 Cl pz                37      0.407864  6 Cl pz         
+    32      0.250471  6 Cl py                36      0.248241  6 Cl py         
+    17      0.214633  2 F  py                29     -0.204446  6 Cl pz         
+    13      0.180548  2 F  py         
+
+ Vector   15  Occ=2.000000D+00  E=-4.139837D-01
+              MO Center=  2.4D-01, -5.7D-01,  3.0D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.511682  6 Cl px                35      0.487310  6 Cl px         
+    27     -0.236312  6 Cl px                33     -0.235774  6 Cl pz         
+    37     -0.227400  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.684614D-01
+              MO Center= -5.0D-03,  2.3D+00,  8.1D-01, r^2= 5.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.428891  2 F  pz                16     -0.385229  2 F  px         
+    14      0.339606  2 F  pz                12     -0.305594  2 F  px         
+    17     -0.274560  2 F  py                13     -0.218409  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.657328D-01
+              MO Center= -8.4D-04,  2.2D+00,  8.0D-01, r^2= 6.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.495722  2 F  px                12      0.396538  2 F  px         
+    18      0.339771  2 F  pz                20      0.288698  3 H  s          
+    14      0.265253  2 F  pz                 6     -0.178890  1 C  s          
+    17     -0.165366  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-2.884914D-01
+              MO Center=  3.8D-03,  1.4D+00,  4.7D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.445748  2 F  py                 6      0.362195  1 C  s          
+    13      0.349040  2 F  py                18      0.279118  2 F  pz         
+    36     -0.248634  6 Cl py                 9      0.241251  1 C  pz         
+    32     -0.224275  6 Cl py                 4      0.219719  1 C  py         
+    14      0.218337  2 F  pz                 8      0.212392  1 C  py         
+
+ Vector   19  Occ=0.000000D+00  E= 2.933111D-01
+              MO Center= -4.0D-02, -7.2D-02, -8.2D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.024022  1 C  s                 34     -1.143777  6 Cl s          
+     8     -1.049323  1 C  py                36     -1.002470  6 Cl py         
+    37      0.631120  6 Cl pz                24     -0.593063  5 H  s          
+    22     -0.485775  4 H  s                 35      0.477878  6 Cl px         
+     9      0.387420  1 C  pz                 4     -0.272896  1 C  py         
+
+ Vector   20  Occ=0.000000D+00  E= 3.362097D-01
+              MO Center= -3.5D-01,  4.5D-01, -6.2D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.664411  1 C  s                 22     -1.334163  4 H  s          
+    24     -1.274468  5 H  s                  9     -0.682434  1 C  pz         
+     7     -0.484079  1 C  px                36      0.334550  6 Cl py         
+     8      0.320580  1 C  py                30      0.265390  6 Cl s          
+    34      0.215197  6 Cl s                  5     -0.159467  1 C  pz         
+
+ Vector   21  Occ=0.000000D+00  E= 3.857261D-01
+              MO Center= -5.3D-01,  3.9D-01, -7.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24     -2.032113  5 H  s                 22      1.944229  4 H  s          
+     7     -1.526919  1 C  px                 9      1.202569  1 C  pz         
+     3     -0.208506  1 C  px                 6      0.204612  1 C  s          
+    20     -0.203882  3 H  s                  5      0.154376  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 5.112382D-01
+              MO Center=  1.8D-01,  7.5D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.790516  3 H  s                  6     -1.685502  1 C  s          
+     9     -1.211516  1 C  pz                 8     -0.874008  1 C  py         
+     7     -0.810088  1 C  px                34      0.598070  6 Cl s          
+    15     -0.554564  2 F  s                 30     -0.518999  6 Cl s          
+    24     -0.440340  5 H  s                 17      0.328981  2 F  py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.665592D-01
+              MO Center=  4.6D-01, -1.2D+00,  4.7D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -1.420237  6 Cl s                 30      1.310129  6 Cl s          
+    32     -0.777066  6 Cl py                36      0.591354  6 Cl py         
+    20      0.427661  3 H  s                  8     -0.416746  1 C  py         
+     6     -0.385240  1 C  s                 26     -0.293005  6 Cl s          
+    31      0.246391  6 Cl px                33      0.240079  6 Cl pz         
+
+ Vector   24  Occ=0.000000D+00  E= 8.271084D-01
+              MO Center=  2.4D-01, -8.1D-01,  2.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -1.033500  6 Cl pz                33      0.969234  6 Cl pz         
+    35     -0.666909  6 Cl px                31      0.617061  6 Cl px         
+    34      0.501877  6 Cl s                 32      0.318435  6 Cl py         
+    30     -0.309206  6 Cl s                 29     -0.274500  6 Cl pz         
+     6     -0.208601  1 C  s                 19      0.189534  3 H  s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.356534D-01
+              MO Center=  3.7D-01, -8.1D-01,  4.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35     -1.044468  6 Cl px                31      1.013532  6 Cl px         
+    37      0.727469  6 Cl pz                33     -0.691001  6 Cl pz         
+    27     -0.287547  6 Cl px                24     -0.274222  5 H  s          
+    22      0.258971  4 H  s                 29      0.195512  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.794838D-01
+              MO Center= -3.3D-01,  1.2D-01, -4.0D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.441072  6 Cl s                 30     -1.059319  6 Cl s          
+    36      0.764756  6 Cl py                 8      0.661090  1 C  py         
+    20     -0.587005  3 H  s                  7      0.553507  1 C  px         
+     9      0.551588  1 C  pz                35     -0.509284  6 Cl px         
+    37     -0.506848  6 Cl pz                23      0.433458  5 H  s          
+
+ Vector   27  Occ=0.000000D+00  E= 9.397947D-01
+              MO Center=  3.2D-01,  3.0D-01,  2.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.548303  3 H  s                 34     -1.526564  6 Cl s          
+    36     -1.312859  6 Cl py                30      0.989153  6 Cl s          
+     7      0.760615  1 C  px                32      0.681375  6 Cl py         
+    15     -0.402838  2 F  s                  3     -0.376878  1 C  px         
+    19     -0.363107  3 H  s                 24      0.311969  5 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.031646D+00
+              MO Center= -4.1D-02,  6.3D-01, -3.1D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.272496  1 C  pz                 7     -1.023841  1 C  px         
+     8     -0.944963  1 C  py                34     -0.882127  6 Cl s          
+    36     -0.626184  6 Cl py                 5     -0.609216  1 C  pz         
+    22      0.587072  4 H  s                 21      0.563037  4 H  s          
+     4      0.532805  1 C  py                20      0.531105  3 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.22103051 y =   0.69047204 z =   0.64550027
+
+ moments of inertia (a.u.)
+ ------------------
+         477.136595124462          51.704574000169         -10.059956917413
+          51.704574000169          68.037311247537         -51.810319987584
+         -10.059956917413         -51.810319987584         448.192891703370
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     7.00   1.99  0.38  1.78  1.26  1.60
+    2 F    9     9.80   1.98  0.42  2.49  1.56  3.35
+    3 H    1     0.54   0.47  0.07
+    4 H    1     0.76   0.51  0.25
+    5 H    1     0.75   0.52  0.22
+    6 Cl  17    17.16   2.00  1.96  5.91  1.10  3.08  0.86  2.24
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.341420      0.000000      6.575799
+     1   0 1 0     -2.598637      0.000000     24.265050
+     1   0 0 1     -1.616576      0.000000     20.128380
+
+     2   2 0 0    -19.327155      0.000000     13.908226
+     2   1 1 0      0.662843      0.000000    -20.460249
+     2   1 0 1     -0.816479      0.000000      9.479842
+     2   0 2 0    -36.712568      0.000000    223.073439
+     2   0 1 1     -4.957652      0.000000     37.722488
+     2   0 0 2    -21.748373      0.000000     40.016855
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.481562   1.028795  -0.720306   -0.004001   0.029804   0.071979
+   2 F      -0.009250   4.386840   1.566771   -0.005336  -0.079789  -0.053081
+   3 H       0.242690   2.107988   0.554886   -0.024752  -0.110002  -0.033800
+   4 H       0.510731   0.981560  -2.331896    0.001950  -0.019899   0.077746
+   5 H      -2.242715   0.775193  -0.246206    0.110041  -0.018839   0.022565
+   6 Cl      0.649277  -1.485531   0.727794   -0.077902   0.198725  -0.085408
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     2
+ neb: final energy  -595.50574289091014     
+ neb: running bead                     3
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.60541931    1.01247447   -1.17472067     2.000
+     2    0.47158136    4.75046484    2.75253978     1.720
+     3   -0.16543655    2.63309705   -0.09375473     1.300
+     4    0.81817560    0.94322432   -2.53643525     1.300
+     5   -2.27750318    0.70621304   -0.14337077     1.300
+     6    0.76709586   -1.82846633    1.21789003     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     22,     0 )       0
+    2 (     28,     0 )       0
+    3 (      8,     0 )       0
+    4 (     12,     0 )       0
+    5 (     13,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      109
+ molecular surface =    105.679 angstrom**2
+ molecular volume  =     65.235 angstrom**3
+ G(cav/disp)       =      1.388 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     412.1s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     412.1s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5854793735  3.94D-02  9.93D-03    412.1
+                 2     -595.5856176175  1.12D-03  6.44D-04    412.3
+                 3     -595.5856180097  1.74D-04  1.41D-04    412.5
+                 4     -595.5856180212  4.09D-05  3.36D-05    412.8
+                 5     -595.5856180178  9.68D-06  7.95D-06    413.0
+                 6     -595.5856180140  2.28D-06  1.87D-06    413.2
+                 7     -595.5856180227  5.46D-07  4.55D-07    413.3
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5856180227
+ (electrostatic) solvation energy =       595.5856180227 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.585618022714
+      One-electron energy =  -1010.561745473252
+      Two-electron energy =    323.206513437974
+ Nuclear repulsion energy =     84.889997113772
+             COSMO energy =      6.879616898792
+
+        Time for solution =      1.2s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0588
+    2  -25.8090
+    3  -11.2313
+    4  -10.4503
+    5   -7.9138
+    6   -7.9113
+    7   -7.9111
+    8   -1.2356
+    9   -1.0675
+   10   -0.9328
+   11   -0.6864
+   12   -0.5582
+   13   -0.4455
+   14   -0.4260
+   15   -0.4163
+   16   -0.3461
+   17   -0.3456
+   18   -0.3286
+   19    0.1226
+   20    0.2551
+   21    0.3834
+   22    0.4265
+   23    0.7304
+   24    0.8103
+   25    0.8412
+   26    0.8800
+   27    0.9272
+   28    1.0488
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.235595D+00
+              MO Center=  2.5D-01,  2.5D+00,  1.4D+00, r^2= 3.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.828173  2 F  s                 10     -0.253151  2 F  s          
+    11      0.229412  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.067536D+00
+              MO Center=  1.5D-01, -4.2D-01,  2.4D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.469212  6 Cl s                 34      0.393251  6 Cl s          
+    26     -0.376931  6 Cl s                  6      0.363740  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.328186D-01
+              MO Center= -5.4D-02,  1.3D-01, -1.2D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.537009  1 C  s                 34     -0.370577  6 Cl s          
+    30     -0.335097  6 Cl s                 26      0.278746  6 Cl s          
+     2      0.181530  1 C  s                  1     -0.175092  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.863624D-01
+              MO Center= -2.6D-01,  4.7D-01, -6.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.308953  1 C  px                 7      0.277741  1 C  px         
+     5     -0.256076  1 C  pz                21      0.236120  4 H  s          
+     9     -0.232506  1 C  pz                23     -0.203534  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.581786D-01
+              MO Center= -2.1D-01,  5.5D-01, -2.9D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.314767  1 C  py                 8      0.272581  1 C  py         
+    19      0.236005  3 H  s                 20      0.179868  3 H  s          
+     5      0.171817  1 C  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-4.455369D-01
+              MO Center=  2.2D-01, -6.6D-01,  3.7D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.465513  6 Cl py                36      0.416084  6 Cl py         
+    28     -0.219982  6 Cl py                33     -0.209374  6 Cl pz         
+    37     -0.178322  6 Cl pz                 9      0.163294  1 C  pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.260253D-01
+              MO Center=  4.0D-01, -9.3D-01,  6.1D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.393398  6 Cl pz                31      0.389049  6 Cl px         
+    35      0.367991  6 Cl px                37     -0.369490  6 Cl pz         
+    32     -0.187738  6 Cl py                29      0.183478  6 Cl pz         
+    27     -0.181540  6 Cl px                36     -0.178627  6 Cl py         
+
+ Vector   15  Occ=2.000000D+00  E=-4.163481D-01
+              MO Center=  3.1D-01, -7.0D-01,  5.2D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.414581  6 Cl px                35      0.391957  6 Cl px         
+    33      0.305905  6 Cl pz                37      0.284737  6 Cl pz         
+    32      0.202183  6 Cl py                27     -0.193294  6 Cl px         
+    36      0.192727  6 Cl py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.460872D-01
+              MO Center=  2.5D-01,  2.5D+00,  1.5D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.616974  2 F  px                12      0.488782  2 F  px         
+    18     -0.172374  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.455658D-01
+              MO Center=  2.5D-01,  2.5D+00,  1.5D+00, r^2= 5.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.531419  2 F  py                13      0.420680  2 F  py         
+    18     -0.327586  2 F  pz                14     -0.260143  2 F  pz         
+    16     -0.156623  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.286292D-01
+              MO Center=  2.0D-01,  2.3D+00,  1.3D+00, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.484683  2 F  pz                14      0.392270  2 F  pz         
+    17      0.329870  2 F  py                20     -0.323236  3 H  s          
+     6      0.284488  1 C  s                 13      0.268232  2 F  py         
+     8      0.210091  1 C  py         
+
+ Vector   19  Occ=0.000000D+00  E= 1.225799D-01
+              MO Center= -1.6D-01,  1.9D-01, -3.2D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.564117  1 C  pz                 8     -0.511533  1 C  py         
+    36     -0.448998  6 Cl py                 7      0.408642  1 C  px         
+    37      0.365149  6 Cl pz                34     -0.314984  6 Cl s          
+     6      0.307240  1 C  s                  4     -0.240974  1 C  py         
+     5      0.234978  1 C  pz                32     -0.218798  6 Cl py         
+
+ Vector   20  Occ=0.000000D+00  E= 2.550608D-01
+              MO Center= -4.2D-01,  3.9D-01, -6.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.752048  1 C  s                 24     -1.198126  5 H  s          
+    22     -1.116345  4 H  s                  8     -0.333320  1 C  py         
+     9     -0.152182  1 C  pz         
+
+ Vector   21  Occ=0.000000D+00  E= 3.833951D-01
+              MO Center= -3.5D-01,  3.7D-01, -8.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      2.052877  4 H  s                 24     -1.946296  5 H  s          
+     7     -1.505805  1 C  px                 9      1.182988  1 C  pz         
+     3     -0.249988  1 C  px                 5      0.182538  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 4.264953D-01
+              MO Center= -1.1D-01,  1.2D+00, -1.1D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.043742  3 H  s                  6     -1.472390  1 C  s          
+     8     -0.943387  1 C  py                 9     -0.659186  1 C  pz         
+     7     -0.262407  1 C  px                30     -0.231129  6 Cl s          
+    15     -0.229280  2 F  s                 18      0.226189  2 F  pz         
+     4     -0.216881  1 C  py                34      0.183235  6 Cl s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.304325D-01
+              MO Center=  5.6D-01, -1.2D+00,  8.0D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.659073  6 Cl s                 34     -1.595444  6 Cl s          
+    32     -0.395159  6 Cl py                26     -0.381883  6 Cl s          
+    36      0.311073  6 Cl py                20      0.285039  3 H  s          
+    33      0.247807  6 Cl pz                 6     -0.214966  1 C  s          
+    31      0.210325  6 Cl px                37     -0.192941  6 Cl pz         
+
+ Vector   24  Occ=0.000000D+00  E= 8.103446D-01
+              MO Center=  2.5D-01, -6.2D-01,  3.9D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.765182  6 Cl pz                37     -0.702812  6 Cl pz         
+    32      0.639743  6 Cl py                36     -0.567936  6 Cl py         
+    31      0.430069  6 Cl px                35     -0.385462  6 Cl px         
+    19      0.245487  3 H  s                  5      0.233914  1 C  pz         
+     9     -0.232616  1 C  pz                29     -0.221855  6 Cl pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.412386D-01
+              MO Center=  4.2D-01, -9.6D-01,  6.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.011702  6 Cl px                35     -0.988977  6 Cl px         
+    37      0.700990  6 Cl pz                33     -0.685471  6 Cl pz         
+    24     -0.335880  5 H  s                 27     -0.288566  6 Cl px         
+    22      0.208071  4 H  s                 29      0.195575  6 Cl pz         
+    36     -0.183510  6 Cl py                32      0.161011  6 Cl py         
+
+ Vector   26  Occ=0.000000D+00  E= 8.800382D-01
+              MO Center=  1.2D-01, -3.3D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.179460  6 Cl py                34      1.001875  6 Cl s          
+    32     -0.891830  6 Cl py                 9     -0.714623  1 C  pz         
+    30     -0.705337  6 Cl s                 35     -0.501899  6 Cl px         
+     8      0.491566  1 C  py                37     -0.447117  6 Cl pz         
+     5      0.436792  1 C  pz                31      0.365684  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.272189D-01
+              MO Center= -2.0D-01, -3.9D-02, -3.9D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.072807  1 C  py                37     -0.760360  6 Cl pz         
+    34      0.729696  6 Cl s                  4     -0.556338  1 C  py         
+    33      0.524633  6 Cl pz                30     -0.521495  6 Cl s          
+    35     -0.520737  6 Cl px                19     -0.457473  3 H  s          
+     7      0.406310  1 C  px                22     -0.379606  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.048808D+00
+              MO Center= -3.3D-01,  4.9D-01, -5.6D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8     -0.749786  1 C  py                 4      0.686105  1 C  py         
+     7      0.576950  1 C  px                 3     -0.525495  1 C  px         
+     6     -0.519579  1 C  s                  5     -0.457415  1 C  pz         
+    32     -0.411108  6 Cl py                36      0.370606  6 Cl py         
+    30     -0.315475  6 Cl s                 33      0.309527  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   0.38963559 y =   0.62004864 z =   1.13044404
+
+ moments of inertia (a.u.)
+ ------------------
+         670.528268647174          31.792405282803         -33.729917771961
+          31.792405282803         155.374519768277        -105.156816081170
+         -33.729917771961        -105.156816081170         564.466370856069
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.74   1.99  0.39  1.51  1.19  1.66
+    2 F    9     9.85   1.98  0.42  2.47  1.58  3.39
+    3 H    1     0.69   0.45  0.24
+    4 H    1     0.63   0.46  0.17
+    5 H    1     0.62   0.45  0.17
+    6 Cl  17    17.47   2.00  1.96  5.91  1.09  2.96  0.92  2.64
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -1.056834      0.000000     12.027582
+     1   0 1 0     -2.560406      0.000000     22.027637
+     1   0 0 1     -3.461455      0.000000     35.655104
+
+     2   2 0 0    -19.448749      0.000000     20.087910
+     2   1 1 0     -1.531943      0.000000     -8.632395
+     2   1 0 1     -2.644349      0.000000     30.098451
+     2   0 2 0    -40.994780      0.000000    274.410397
+     2   0 1 1    -11.051807      0.000000     69.948994
+     2   0 0 2    -26.578259      0.000000    108.146292
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.605419   1.012474  -1.174721   -0.030097  -0.014485  -0.077786
+   2 F       0.471581   4.750465   2.752540    0.001627   0.001453   0.007705
+   3 H      -0.165437   2.633097  -0.093755   -0.025155  -0.024974  -0.028066
+   4 H       0.818176   0.943224  -2.536435    0.016446   0.020915   0.048254
+   5 H      -2.277503   0.706213  -0.143371    0.050949   0.018014   0.051001
+   6 Cl      0.767096  -1.828466   1.217890   -0.013770  -0.000923  -0.001108
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     3
+ neb: final energy  -595.58561802271390     
+ neb: running bead                     4
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.58712253    0.98745857   -1.11136604     2.000
+     2    1.08575676    6.07275071    3.34647633     1.720
+     3   -0.26884283    2.75646175    0.09156053     1.300
+     4    0.77232776    0.96855187   -2.66962908     1.300
+     5   -2.64454003    0.68479588   -0.75674350     1.300
+     6    0.98757026   -2.64259593    1.49491674     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     23,     0 )       0
+    2 (     31,     0 )       0
+    3 (     15,     0 )       0
+    4 (     12,     0 )       0
+    5 (     16,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      125
+ molecular surface =    117.260 angstrom**2
+ molecular volume  =     71.505 angstrom**3
+ G(cav/disp)       =      1.446 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     413.6s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     413.6s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5770741241  4.01D-02  1.57D-02    413.7
+                 2     -595.5772076562  1.00D-03  4.67D-04    413.8
+                 3     -595.5772079069  1.12D-04  6.33D-05    414.1
+                 4     -595.5772079066  1.99D-05  1.38D-05    414.3
+                 5     -595.5772079132  4.32D-06  3.55D-06    414.5
+                 6     -595.5772079154  1.06D-06  9.19D-07    414.7
+                 7     -595.5772079075  2.85D-07  2.46D-07    414.8
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5772079075
+ (electrostatic) solvation energy =       595.5772079075 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.577207907504
+      One-electron energy =   -978.344717047209
+      Two-electron energy =    307.258858933370
+ Nuclear repulsion energy =     69.177387151643
+             COSMO energy =      6.331263054692
+
+        Time for solution =      1.2s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0507
+    2  -25.7712
+    3  -11.3161
+    4  -10.4385
+    5   -7.9017
+    6   -7.9001
+    7   -7.9001
+    8   -1.2084
+    9   -1.0155
+   10   -0.9554
+   11   -0.6711
+   12   -0.5831
+   13   -0.4216
+   14   -0.4157
+   15   -0.4148
+   16   -0.3187
+   17   -0.3186
+   18   -0.3124
+   19    0.0377
+   20    0.2482
+   21    0.3046
+   22    0.3394
+   23    0.7148
+   24    0.7951
+   25    0.8146
+   26    0.8753
+   27    0.9373
+   28    1.0002
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.208366D+00
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.840061  2 F  s                 10     -0.254254  2 F  s          
+    11      0.226363  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.015494D+00
+              MO Center=  3.1D-01, -8.9D-01,  4.5D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.501338  6 Cl s                 34      0.455445  6 Cl s          
+    26     -0.405315  6 Cl s                  6      0.303910  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.554118D-01
+              MO Center= -1.3D-01,  1.6D-01, -2.6D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.551324  1 C  s                 34     -0.294980  6 Cl s          
+    30     -0.282027  6 Cl s                 26      0.236206  6 Cl s          
+     2      0.203815  1 C  s                  1     -0.185264  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.711109D-01
+              MO Center= -3.2D-01,  4.9D-01, -7.4D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.345188  1 C  px                 7      0.283421  1 C  px         
+    21      0.238783  4 H  s                  5     -0.232615  1 C  pz         
+    23     -0.202884  5 H  s                  9     -0.189259  1 C  pz         
+
+ Vector   12  Occ=2.000000D+00  E=-5.831281D-01
+              MO Center= -3.4D-01,  7.2D-01, -4.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.294267  1 C  py                19      0.251952  3 H  s          
+     8      0.245728  1 C  py                 5      0.238508  1 C  pz         
+    20      0.204459  3 H  s                  9      0.194005  1 C  pz         
+     3      0.164897  1 C  px         
+
+ Vector   13  Occ=2.000000D+00  E=-4.215868D-01
+              MO Center=  3.9D-01, -1.1D+00,  5.8D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.441629  6 Cl py                36      0.428757  6 Cl py         
+    33     -0.220721  6 Cl pz                37     -0.214269  6 Cl pz         
+    28     -0.210085  6 Cl py         
+
+ Vector   14  Occ=2.000000D+00  E=-4.156819D-01
+              MO Center=  5.2D-01, -1.4D+00,  7.9D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.475852  6 Cl px                35      0.454675  6 Cl px         
+    33     -0.332169  6 Cl pz                37     -0.317105  6 Cl pz         
+    27     -0.222964  6 Cl px                29      0.155633  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.147958D-01
+              MO Center=  5.1D-01, -1.4D+00,  7.8D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.393177  6 Cl pz                37      0.376011  6 Cl pz         
+    32      0.303977  6 Cl py                31      0.296606  6 Cl px         
+    36      0.288797  6 Cl py                35      0.283700  6 Cl px         
+    29     -0.184437  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.186904D-01
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 4.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.618621  2 F  px                12      0.483335  2 F  px         
+    18     -0.150335  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.186211D-01
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.461842  2 F  py                18     -0.455764  2 F  pz         
+    13      0.360873  2 F  py                14     -0.356086  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.123620D-01
+              MO Center=  5.6D-01,  3.2D+00,  1.7D+00, r^2= 6.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.431081  2 F  py                18      0.429942  2 F  pz         
+    13      0.334827  2 F  py                14      0.333783  2 F  pz         
+    20     -0.234523  3 H  s                 16      0.192996  2 F  px         
+     6      0.172352  1 C  s          
+
+ Vector   19  Occ=0.000000D+00  E= 3.769028D-02
+              MO Center= -1.2D-01,  1.1D-01, -2.8D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.494302  1 C  py                 9     -0.416887  1 C  pz         
+     6     -0.326752  1 C  s                 36      0.302919  6 Cl py         
+     4      0.284156  1 C  py                 7     -0.269739  1 C  px         
+     5     -0.238050  1 C  pz                32      0.210040  6 Cl py         
+    37     -0.210705  6 Cl pz                 3     -0.153719  1 C  px         
+
+ Vector   20  Occ=0.000000D+00  E= 2.481694D-01
+              MO Center= -5.7D-01,  4.5D-01, -8.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.704676  1 C  s                 24     -1.219189  5 H  s          
+    22     -1.101649  4 H  s                  9     -0.387440  1 C  pz         
+     7     -0.289742  1 C  px                20     -0.174520  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.045911D-01
+              MO Center= -1.6D-01,  1.3D+00, -2.0D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.739133  3 H  s                  6     -0.953713  1 C  s          
+     8     -0.861649  1 C  py                 9     -0.530394  1 C  pz         
+     7     -0.341188  1 C  px                24     -0.241402  5 H  s          
+     4     -0.237921  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 3.394205D-01
+              MO Center= -4.1D-01,  4.4D-01, -1.0D+00, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.716763  4 H  s                 24     -1.517405  5 H  s          
+     7     -1.312799  1 C  px                 9      0.869448  1 C  pz         
+     3     -0.275910  1 C  px                20     -0.242369  3 H  s          
+     5      0.179630  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.147747D-01
+              MO Center=  5.7D-01, -1.6D+00,  8.5D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.756003  6 Cl s                 34     -1.642072  6 Cl s          
+    26     -0.412458  6 Cl s                 32     -0.248736  6 Cl py         
+    36      0.215825  6 Cl py                 4     -0.171113  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 7.950748D-01
+              MO Center=  2.2D-01, -7.6D-01,  3.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.768529  6 Cl pz                37     -0.695365  6 Cl pz         
+    32      0.521272  6 Cl py                36     -0.461419  6 Cl py         
+     9     -0.405031  1 C  pz                31      0.364604  6 Cl px         
+     5      0.340558  1 C  pz                35     -0.330341  6 Cl px         
+     8     -0.299868  1 C  py                19      0.268528  3 H  s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.146141D-01
+              MO Center=  4.5D-01, -1.2D+00,  6.4D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.010858  6 Cl px                35     -0.928692  6 Cl px         
+    33     -0.557804  6 Cl pz                37      0.518422  6 Cl pz         
+     7     -0.472729  1 C  px                27     -0.293197  6 Cl px         
+     9      0.284700  1 C  pz                21      0.205572  4 H  s          
+    24     -0.196068  5 H  s                  3      0.186720  1 C  px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.753278D-01
+              MO Center=  1.9D-01, -7.4D-01,  2.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -1.073718  6 Cl py                32      1.017185  6 Cl py         
+     9      0.475739  1 C  pz                34     -0.392185  6 Cl s          
+    21      0.380591  4 H  s                 23      0.351329  5 H  s          
+    30      0.332024  6 Cl s                 28     -0.288105  6 Cl py         
+    35      0.268205  6 Cl px                 5     -0.252641  1 C  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.373078D-01
+              MO Center=  2.2D-02, -4.0D-01, -8.4D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -0.742006  6 Cl pz                33      0.693608  6 Cl pz         
+     8      0.675123  1 C  py                 9      0.538276  1 C  pz         
+     5     -0.495303  1 C  pz                35     -0.493062  6 Cl px         
+    31      0.457836  6 Cl px                 7      0.434319  1 C  px         
+    19     -0.393304  3 H  s                  3     -0.366339  1 C  px         
+
+ Vector   28  Occ=0.000000D+00  E= 1.000238D+00
+              MO Center= -2.5D-01,  5.3D-01, -5.6D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.982185  1 C  py                 4     -0.811774  1 C  py         
+     9     -0.612341  1 C  pz                 5      0.525894  1 C  pz         
+     7      0.413450  1 C  px                21     -0.324397  4 H  s          
+     6      0.321634  1 C  s                 32      0.322124  6 Cl py         
+    19     -0.316639  3 H  s                 34      0.271574  6 Cl s          
+
+
+ center of mass
+ --------------
+ x =   0.66615561 y =   0.56903048 z =   1.43723545
+
+ moments of inertia (a.u.)
+ ------------------
+        1114.253027307116           0.920435484402         -62.346616218290
+           0.920435484402         208.733163444687        -175.482730489653
+         -62.346616218290        -175.482730489653         981.009595185673
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.41   1.99  0.41  1.38  1.16  1.47
+    2 F    9     9.95   1.98  0.41  2.48  1.60  3.47
+    3 H    1     0.71   0.43  0.28
+    4 H    1     0.64   0.45  0.20
+    5 H    1     0.64   0.43  0.21
+    6 Cl  17    17.65   2.00  1.96  5.91  1.08  2.92  0.95  2.83
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -2.131397      0.000000     20.896715
+     1   0 1 0     -3.264108      0.000000     20.065186
+     1   0 0 1     -4.904627      0.000000     45.528863
+
+     2   2 0 0    -20.159796      0.000000     36.920461
+     2   1 1 0     -5.274622      0.000000      9.693495
+     2   1 0 1     -4.580728      0.000000     61.628677
+     2   0 2 0    -58.270944      0.000000    465.476602
+     2   0 1 1    -17.992046      0.000000    106.306940
+     2   0 0 2    -30.636492      0.000000    153.900098
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.587123   0.987459  -1.111366    0.004144  -0.054798  -0.057704
+   2 F       1.085757   6.072751   3.346476    0.004830   0.010233   0.011170
+   3 H      -0.268843   2.756462   0.091561   -0.017028   0.033307   0.001646
+   4 H       0.772328   0.968552  -2.669629    0.023235   0.023558  -0.005677
+   5 H      -2.644540   0.684796  -0.756744   -0.028167   0.023219   0.027497
+   6 Cl      0.987570  -2.642596   1.494917    0.012986  -0.035519   0.023067
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     4
+ neb: final energy  -595.57720790750409     
+ neb: running bead                     5
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.54667828    0.93970281   -1.04908248     2.000
+     2    1.04159505    7.49825146    3.50391546     1.720
+     3   -0.03341603    2.95643241    0.39829770     1.300
+     4    0.75064329    0.98036153   -2.68686794     1.300
+     5   -2.68428733    0.37981672   -1.91381651     1.300
+     6    1.00569410   -3.07895807    1.48623758     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     21,     0 )       0
+    2 (     32,     0 )       0
+    3 (     17,     0 )       0
+    4 (     14,     0 )       0
+    5 (     17,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      129
+ molecular surface =    128.018 angstrom**2
+ molecular volume  =     77.213 angstrom**3
+ G(cav/disp)       =      1.500 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     415.2s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     415.2s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5142452360  4.08D-02  1.32D-02    415.2
+                 2     -595.5144030306  2.64D-03  2.01D-03    415.4
+                 3     -595.5144062867  7.15D-04  5.66D-04    415.6
+                 4     -595.5144065416  2.07D-04  1.65D-04    415.8
+                 5     -595.5144065631  5.99D-05  4.81D-05    416.1
+                 6     -595.5144065683  1.74D-05  1.40D-05    416.3
+                 7     -595.5144065631  5.06D-06  4.06D-06    416.5
+                 8     -595.5144065696  1.47D-06  1.19D-06    416.6
+                 9     -595.5144065737  4.25D-07  3.34D-07    416.8
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5144065737
+ (electrostatic) solvation energy =       595.5144065737 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.514406573673
+      One-electron energy =   -962.971419208779
+      Two-electron energy =    299.739574871175
+ Nuclear repulsion energy =     61.765104670903
+             COSMO energy =      5.952333093028
+
+        Time for solution =      1.6s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0467
+    2  -25.7527
+    3  -11.3532
+    4  -10.4342
+    5   -7.8974
+    6   -7.8960
+    7   -7.8960
+    8   -1.1976
+    9   -1.0022
+   10   -0.9348
+   11   -0.5969
+   12   -0.5819
+   13   -0.4137
+   14   -0.4122
+   15   -0.4117
+   16   -0.3069
+   17   -0.3069
+   18   -0.3050
+   19    0.0101
+   20    0.1917
+   21    0.2640
+   22    0.2963
+   23    0.7116
+   24    0.8000
+   25    0.8171
+   26    0.8865
+   27    0.9364
+   28    1.0080
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.197649D+00
+              MO Center=  5.5D-01,  4.0D+00,  1.9D+00, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.842672  2 F  s                 10     -0.254355  2 F  s          
+    11      0.224826  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.002171D+00
+              MO Center=  4.5D-01, -1.4D+00,  6.3D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.546881  6 Cl s                 34      0.510148  6 Cl s          
+    26     -0.444917  6 Cl s                  6      0.191575  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.348355D-01
+              MO Center= -1.7D-01,  3.5D-01, -6.1D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.609759  1 C  s                  2      0.216720  1 C  s          
+     1     -0.200074  1 C  s                 34     -0.188369  6 Cl s          
+    30     -0.176646  6 Cl s                 21      0.162054  4 H  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.968922D-01
+              MO Center= -5.0D-01,  4.1D-01, -7.9D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.386435  1 C  px                 7      0.321770  1 C  px         
+    23     -0.218890  5 H  s                 21      0.207599  4 H  s          
+    24     -0.192840  5 H  s                 22      0.160268  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.819443D-01
+              MO Center= -2.0D-01,  8.3D-01, -3.4D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.320522  1 C  pz                 9      0.285262  1 C  pz         
+    19      0.228692  3 H  s                  4      0.220612  1 C  py         
+    20      0.220100  3 H  s                  8      0.211386  1 C  py         
+
+ Vector   13  Occ=2.000000D+00  E=-4.137271D-01
+              MO Center=  4.3D-01, -1.4D+00,  6.3D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.423285  6 Cl pz                37      0.414474  6 Cl pz         
+    32     -0.297733  6 Cl py                36     -0.297864  6 Cl py         
+    29     -0.200443  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.121679D-01
+              MO Center=  5.3D-01, -1.6D+00,  7.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.562004  6 Cl px                35      0.540828  6 Cl px         
+    27     -0.263833  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-4.117319D-01
+              MO Center=  5.1D-01, -1.6D+00,  7.5D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.423258  6 Cl py                36      0.410702  6 Cl py         
+    33      0.370358  6 Cl pz                37      0.352995  6 Cl pz         
+    28     -0.199635  6 Cl py                29     -0.173033  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.068733D-01
+              MO Center=  5.5D-01,  4.0D+00,  1.9D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.600323  2 F  px                12      0.465126  2 F  px         
+    17     -0.216401  2 F  py                13     -0.167723  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.068538D-01
+              MO Center=  5.5D-01,  4.0D+00,  1.9D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.534509  2 F  pz                14      0.414122  2 F  pz         
+    17     -0.297642  2 F  py                13     -0.230678  2 F  py         
+    16     -0.223477  2 F  px                12     -0.173172  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.050443D-01
+              MO Center=  5.5D-01,  4.0D+00,  1.8D+00, r^2= 5.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.535878  2 F  py                13      0.413633  2 F  py         
+    18      0.347517  2 F  pz                14      0.268139  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 1.005080D-02
+              MO Center= -1.3D-01,  6.7D-02, -2.5D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.486493  1 C  py                 6     -0.431483  1 C  s          
+     9     -0.347174  1 C  pz                 4      0.301883  1 C  py         
+    36      0.270768  6 Cl py                 5     -0.219354  1 C  pz         
+    32      0.206884  6 Cl py                 7     -0.167182  1 C  px         
+    37     -0.167343  6 Cl pz                20      0.150782  3 H  s          
+
+ Vector   20  Occ=0.000000D+00  E= 1.917488D-01
+              MO Center= -4.4D-01,  1.0D+00, -2.7D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.197696  1 C  s                 20     -1.055678  3 H  s          
+    24     -0.756015  5 H  s                  8      0.492730  1 C  py         
+     7     -0.281065  1 C  px                22     -0.223653  4 H  s          
+     4      0.189748  1 C  py         
+
+ Vector   21  Occ=0.000000D+00  E= 2.639942D-01
+              MO Center= -8.8D-01,  6.0D-01, -6.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.333333  5 H  s                 20     -0.867243  3 H  s          
+     7      0.746754  1 C  px                 9      0.610511  1 C  pz         
+     8      0.561382  1 C  py                 6     -0.396979  1 C  s          
+     3      0.233831  1 C  px                 5      0.187994  1 C  pz         
+     4      0.181057  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 2.963269D-01
+              MO Center=  3.4D-01,  5.1D-01, -1.4D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.899919  4 H  s                  6     -1.074918  1 C  s          
+     9      0.825533  1 C  pz                 7     -0.775589  1 C  px         
+     5      0.204425  1 C  pz                 3     -0.200327  1 C  px         
+    24     -0.185636  5 H  s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.115533D-01
+              MO Center=  5.8D-01, -1.7D+00,  8.4D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.766487  6 Cl s                 34     -1.641708  6 Cl s          
+    26     -0.417146  6 Cl s                 32     -0.204958  6 Cl py         
+    36      0.189181  6 Cl py                 4     -0.181652  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 7.999679D-01
+              MO Center=  2.8D-01, -1.0D+00,  4.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.804932  6 Cl px                35     -0.730385  6 Cl px         
+    33     -0.655254  6 Cl pz                37      0.596811  6 Cl pz         
+     7     -0.443785  1 C  px                 9      0.400012  1 C  pz         
+     3      0.325532  1 C  px                21      0.314389  4 H  s          
+     5     -0.272271  1 C  pz                27     -0.234449  6 Cl px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.170899D-01
+              MO Center=  4.6D-01, -1.4D+00,  6.5D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.723538  6 Cl pz                37     -0.674236  6 Cl pz         
+    32      0.667141  6 Cl py                31      0.638531  6 Cl px         
+    36     -0.618287  6 Cl py                35     -0.595029  6 Cl px         
+     9     -0.216497  1 C  pz                29     -0.209482  6 Cl pz         
+    28     -0.193245  6 Cl py                27     -0.184859  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.865144D-01
+              MO Center=  4.0D-01, -1.3D+00,  5.6D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.966739  6 Cl py                36     -0.946784  6 Cl py         
+    33     -0.526370  6 Cl pz                37      0.511890  6 Cl pz         
+    31     -0.394590  6 Cl px                35      0.387418  6 Cl px         
+    28     -0.276979  6 Cl py                34     -0.262463  6 Cl s          
+    30      0.260321  6 Cl s                  4     -0.206554  1 C  py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.363851D-01
+              MO Center= -1.5D-01, -1.2D-01, -3.5D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.867988  1 C  px                 9     -0.861604  1 C  pz         
+     5      0.543931  1 C  pz                35     -0.543035  6 Cl px         
+     3     -0.523656  1 C  px                31      0.501656  6 Cl px         
+    21     -0.463257  4 H  s                 37      0.464083  6 Cl pz         
+    33     -0.446944  6 Cl pz                 6      0.248912  1 C  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.008036D+00
+              MO Center= -3.6D-01,  7.1D-01, -6.5D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.731136  1 C  pz                 7      0.636425  1 C  px         
+     4      0.630638  1 C  py                 8     -0.621732  1 C  py         
+     3     -0.533628  1 C  px                 5     -0.505970  1 C  pz         
+    34     -0.504460  6 Cl s                 23      0.407074  5 H  s          
+    30      0.380425  6 Cl s                 36     -0.315555  6 Cl py         
+
+
+ center of mass
+ --------------
+ x =   0.67275730 y =   0.73073561 z =   1.47435103
+
+ moments of inertia (a.u.)
+ ------------------
+        1568.208126841474           0.366873106170         -63.188608090523
+           0.366873106170         221.033817142429        -250.771482313097
+         -63.188608090523        -250.771482313097        1419.517639276517
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.34   1.99  0.39  1.27  1.21  1.48
+    2 F    9     9.99   1.98  0.41  2.48  1.61  3.51
+    3 H    1     0.66   0.33  0.34
+    4 H    1     0.66   0.45  0.21
+    5 H    1     0.66   0.37  0.29
+    6 Cl  17    17.69   2.00  1.96  5.91  1.08  2.91  0.95  2.88
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -2.141893      0.000000     21.224025
+     1   0 1 0     -4.377907      0.000000     25.096803
+     1   0 0 1     -5.412679      0.000000     46.304396
+
+     2   2 0 0    -20.554170      0.000000     36.521556
+     2   1 1 0     -5.768266      0.000000     14.186227
+     2   1 0 1     -3.538492      0.000000     64.804964
+     2   0 2 0    -79.651770      0.000000    682.317792
+     2   0 1 1    -23.600953      0.000000    150.567663
+     2   0 0 2    -31.517512      0.000000    165.692187
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.546678   0.939703  -1.049082    0.027231  -0.059495   0.011935
+   2 F       1.041595   7.498251   3.503915    0.001181   0.005650   0.004023
+   3 H      -0.033416   2.956432   0.398298    0.024460   0.082793   0.036217
+   4 H       0.750643   0.980362  -2.686868    0.000815   0.017124  -0.024753
+   5 H      -2.684287   0.379817  -1.913817   -0.067782  -0.009973  -0.050379
+   6 Cl      1.005694  -3.078958   1.486238    0.014095  -0.036099   0.022957
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     5
+ neb: final energy  -595.51440657367277     
+ neb: running bead                     6
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.62582094    0.91490292   -1.19232321     2.000
+     2    1.59135354    8.63238366    4.14673700     1.720
+     3    0.20982684    3.36402134    0.59906637     1.300
+     4    0.76171809    0.98923650   -2.70960555     1.300
+     5   -3.03890663   -0.04008862   -2.32164601     1.300
+     6    1.53720170   -4.05923522    1.75304820     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     22,     0 )       0
+    4 (     12,     0 )       0
+    5 (     20,     0 )       0
+    6 (     30,     0 )       0
+ number of -cosmo- surface points =      142
+ molecular surface =    142.355 angstrom**2
+ molecular volume  =     85.662 angstrom**3
+ G(cav/disp)       =      1.572 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     417.1s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     417.1s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.3710623861  6.29D-02  2.44D-02    417.2
+                 2     -595.3714465996  2.70D-03  1.57D-03    417.3
+                 3     -595.3714485867  4.13D-04  2.55D-04    417.5
+                 4     -595.3714486210  7.21D-05  4.32D-05    417.8
+                 5     -595.3714486201  1.35D-05  7.44D-06    418.0
+                 6     -595.3714486346  2.91D-06  1.65D-06    418.1
+                 7     -595.3714486294  7.08D-07  4.64D-07    418.2
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.3714486294
+ (electrostatic) solvation energy =       595.3714486294 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.371448629361
+      One-electron energy =   -943.407251541405
+      Two-electron energy =    290.425790180038
+ Nuclear repulsion energy =     51.669128377117
+             COSMO energy =      5.940884354888
+
+        Time for solution =      1.2s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9934
+    2  -25.7458
+    3  -11.3960
+    4  -10.3821
+    5   -7.8451
+    6   -7.8448
+    7   -7.8447
+    8   -1.1935
+    9   -0.9567
+   10   -0.9298
+   11   -0.5817
+   12   -0.5301
+   13   -0.3774
+   14   -0.3760
+   15   -0.3737
+   16   -0.3024
+   17   -0.3024
+   18   -0.3021
+   19   -0.0284
+   20    0.0690
+   21    0.1734
+   22    0.2939
+   23    0.7114
+   24    0.8257
+   25    0.8340
+   26    0.8559
+   27    0.9025
+   28    0.9925
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.193504D+00
+              MO Center=  8.4D-01,  4.6D+00,  2.2D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843321  2 F  s                 10     -0.254356  2 F  s          
+    11      0.224319  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.567052D-01
+              MO Center=  7.7D-01, -2.0D+00,  8.4D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.546202  6 Cl s                 34      0.544997  6 Cl s          
+    26     -0.454676  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.297786D-01
+              MO Center= -1.1D-01,  3.8D-01, -8.1D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.616388  1 C  s                  2      0.230430  1 C  s          
+     1     -0.204313  1 C  s                 21      0.197168  4 H  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.816681D-01
+              MO Center= -5.7D-01,  4.0D-01, -7.8D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.355025  1 C  px                 7      0.305698  1 C  px         
+     6     -0.246842  1 C  s                 21      0.220455  4 H  s          
+     5     -0.199245  1 C  pz                24     -0.191422  5 H  s          
+    22      0.165656  4 H  s                 23     -0.162318  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.300785D-01
+              MO Center= -3.1D-01,  8.2D-01, -3.9D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.298094  1 C  pz                 5      0.279061  1 C  pz         
+    20      0.247257  3 H  s                  8      0.242822  1 C  py         
+     4      0.210211  1 C  py                19      0.185754  3 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-3.774200D-01
+              MO Center=  8.1D-01, -2.1D+00,  9.3D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.507966  6 Cl px                31      0.492412  6 Cl px         
+    27     -0.234471  6 Cl px                36      0.201647  6 Cl py         
+    32      0.193534  6 Cl py                37     -0.184361  6 Cl pz         
+    33     -0.177572  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-3.759784D-01
+              MO Center=  8.0D-01, -2.1D+00,  9.1D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.541384  6 Cl pz                33      0.523327  6 Cl pz         
+    29     -0.249417  6 Cl pz                35      0.188381  6 Cl px         
+    31      0.180380  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.736723D-01
+              MO Center=  7.8D-01, -2.1D+00,  8.9D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.532144  6 Cl py                32      0.511363  6 Cl py         
+    28     -0.244135  6 Cl py                35     -0.194145  6 Cl px         
+    31     -0.185827  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.024388D-01
+              MO Center=  8.4D-01,  4.6D+00,  2.2D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.509934  2 F  px                12      0.393909  2 F  px         
+    17     -0.306738  2 F  py                18      0.266814  2 F  pz         
+    13     -0.236951  2 F  py                14      0.206104  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.024369D-01
+              MO Center=  8.4D-01,  4.6D+00,  2.2D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.480713  2 F  pz                16     -0.382841  2 F  px         
+    14      0.371337  2 F  pz                12     -0.295736  2 F  px         
+    17     -0.218306  2 F  py                13     -0.168639  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.021035D-01
+              MO Center=  8.4D-01,  4.6D+00,  2.2D+00, r^2= 4.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.532340  2 F  py                13      0.410970  2 F  py         
+    18      0.350652  2 F  pz                14      0.270699  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-2.844808D-02
+              MO Center= -2.9D-01,  4.3D-01, -4.1D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.412901  1 C  s                  8     -0.404038  1 C  py         
+     9      0.341289  1 C  pz                20     -0.319929  3 H  s          
+     4     -0.263559  1 C  py                24     -0.241085  5 H  s          
+     5      0.231789  1 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 6.899031D-02
+              MO Center= -3.8D-01,  1.0D+00, -3.2D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.718300  3 H  s                  6     -0.593296  1 C  s          
+     8     -0.463792  1 C  py                24      0.465002  5 H  s          
+     4     -0.256382  1 C  py                 7      0.256841  1 C  px         
+    19      0.186751  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 1.734303D-01
+              MO Center= -9.4D-01,  4.4D-01, -7.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.012352  5 H  s                 20     -0.579699  3 H  s          
+     7      0.555852  1 C  px                 9      0.454898  1 C  pz         
+     8      0.424644  1 C  py                 6     -0.321386  1 C  s          
+     3      0.252423  1 C  px                 4      0.200042  1 C  py         
+     5      0.197949  1 C  pz                23      0.158303  5 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 2.939104D-01
+              MO Center=  4.0D-01,  5.2D-01, -1.4D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.954967  4 H  s                  6     -1.243427  1 C  s          
+     9      0.776856  1 C  pz                 7     -0.763039  1 C  px         
+     3     -0.204337  1 C  px                 5      0.189669  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.113666D-01
+              MO Center=  6.7D-01, -1.8D+00,  7.0D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.724573  6 Cl s                 34     -1.582592  6 Cl s          
+    26     -0.413775  6 Cl s                  4     -0.285854  1 C  py         
+     5      0.184878  1 C  pz                 8      0.155521  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.257028D-01
+              MO Center=  6.1D-01, -1.7D+00,  6.9D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.790482  6 Cl py                36     -0.698006  6 Cl py         
+    33     -0.611097  6 Cl pz                37      0.543401  6 Cl pz         
+    30     -0.483495  6 Cl s                 34      0.467100  6 Cl s          
+     4     -0.408814  1 C  py                 7     -0.290593  1 C  px         
+     8      0.278690  1 C  py                 3      0.255269  1 C  px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.340226D-01
+              MO Center=  3.4D-01, -1.1D+00,  3.2D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.770431  6 Cl px                35     -0.702010  6 Cl px         
+     9      0.641768  1 C  pz                 7     -0.524227  1 C  px         
+    33     -0.517547  6 Cl pz                37      0.477967  6 Cl pz         
+     5     -0.451830  1 C  pz                21      0.350360  4 H  s          
+     3      0.304353  1 C  px                27     -0.224739  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.558977D-01
+              MO Center=  7.8D-01, -2.0D+00,  8.7D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.728723  6 Cl px                32      0.705512  6 Cl py         
+    33      0.677169  6 Cl pz                35     -0.678652  6 Cl px         
+    36     -0.655931  6 Cl py                37     -0.630500  6 Cl pz         
+    27     -0.211284  6 Cl px                28     -0.204619  6 Cl py         
+    29     -0.196333  6 Cl pz                 9     -0.178072  1 C  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.025497D-01
+              MO Center=  8.0D-02, -6.0D-01,  7.5D-02, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.821708  1 C  pz                 7     -0.729360  1 C  px         
+    31     -0.559060  6 Cl px                33      0.560692  6 Cl pz         
+    35      0.539769  6 Cl px                37     -0.537558  6 Cl pz         
+     5     -0.511164  1 C  pz                21      0.445585  4 H  s          
+     3      0.426751  1 C  px                 6     -0.265688  1 C  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.925089D-01
+              MO Center= -3.8D-01,  6.3D-01, -4.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20     -0.916504  3 H  s                 24      0.897588  5 H  s          
+     7      0.868297  1 C  px                 8      0.844434  1 C  py         
+     9      0.654312  1 C  pz                 4     -0.582498  1 C  py         
+     3     -0.564062  1 C  px                19      0.471847  3 H  s          
+     5     -0.461279  1 C  pz                23     -0.383703  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   1.07831823 y =   0.54181841 z =   1.75833349
+
+ moments of inertia (a.u.)
+ ------------------
+        2245.206185589670           2.801731223291        -102.904505491803
+           2.801731223291         316.261375259498        -351.837252360756
+        -102.904505491803        -351.837252360756        2059.261770215288
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.24   1.99  0.41  1.14  1.28  1.42
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.51
+    3 H    1     0.58   0.21  0.37
+    4 H    1     0.64   0.46  0.17
+    5 H    1     0.61   0.26  0.35
+    6 Cl  17    17.93   2.00  1.96  5.91  1.05  2.92  0.99  3.10
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -3.605738      0.000000     34.632323
+     1   0 1 0     -3.506847      0.000000     18.487041
+     1   0 0 1     -7.060712      0.000000     55.536328
+
+     2   2 0 0    -22.652803      0.000000     75.171575
+     2   1 1 0     -7.362768      0.000000     15.702707
+     2   1 0 1     -6.805848      0.000000    114.795824
+     2   0 2 0   -105.573749      0.000000    968.097189
+     2   0 1 1    -29.306151      0.000000    194.076170
+     2   0 0 2    -37.023320      0.000000    228.623566
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.625821   0.914903  -1.192323    0.077566  -0.001079  -0.061572
+   2 F       1.591354   8.632384   4.146737    0.000248   0.000909   0.000606
+   3 H       0.209827   3.364021   0.599066    0.031822   0.084118   0.040834
+   4 H       0.761718   0.989236  -2.709606   -0.027278  -0.059923   0.021902
+   5 H      -3.038907  -0.040089  -2.321646   -0.081610  -0.024990  -0.055338
+   6 Cl      1.537202  -4.059235   1.753048   -0.000747   0.000965   0.053567
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     6
+ neb: final energy  -595.37144862936123     
+ neb: running bead                     7
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.59960612    0.82668148   -1.23456496     2.000
+     2    1.93363343    9.85928185    4.92814807     1.720
+     3    0.35794320    3.74971921    0.92160086     1.300
+     4    0.76184159    0.98374159   -2.72465583     1.300
+     5   -3.34844624   -0.06911848   -2.81135588     1.300
+     6    2.00365788   -4.98136165    2.45329809     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     27,     0 )       0
+    2 (     32,     0 )       0
+    3 (     23,     0 )       0
+    4 (     12,     0 )       0
+    5 (     22,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      148
+ molecular surface =    153.100 angstrom**2
+ molecular volume  =     91.817 angstrom**3
+ G(cav/disp)       =      1.626 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     418.4s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     418.4s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.2576285340  3.44D-02  1.35D-02    418.5
+                 2     -595.2577724211  3.22D-03  1.51D-03    418.6
+                 3     -595.2577758023  8.92D-04  5.74D-04    418.9
+                 4     -595.2577761361  3.33D-04  2.54D-04    419.1
+                 5     -595.2577761892  1.47D-04  1.15D-04    419.4
+                 6     -595.2577762016  6.80D-05  5.33D-05    419.6
+                 7     -595.2577762046  3.18D-05  2.48D-05    419.8
+                 8     -595.2577762097  1.49D-05  1.16D-05    420.1
+                 9     -595.2577762168  6.98D-06  5.44D-06    420.2
+                10     -595.2577762158  3.28D-06  2.56D-06    420.4
+                11     -595.2577762132  1.53D-06  1.21D-06    420.6
+                12     -595.2577762104  7.21D-07  5.75D-07    420.7
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.2577762104
+ (electrostatic) solvation energy =       595.2577762104 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.257776210438
+      One-electron energy =   -929.232879475429
+      Two-electron energy =    283.573331748889
+ Nuclear repulsion energy =     44.370355679329
+             COSMO energy =      6.031415836773
+
+        Time for solution =      2.2s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9798
+    2  -25.7448
+    3  -11.3851
+    4  -10.3692
+    5   -7.8321
+    6   -7.8321
+    7   -7.8321
+    8   -1.1928
+    9   -0.9472
+   10   -0.9132
+   11   -0.5433
+   12   -0.4595
+   13   -0.3693
+   14   -0.3692
+   15   -0.3684
+   16   -0.3017
+   17   -0.3017
+   18   -0.3017
+   19   -0.0568
+   20    0.0372
+   21    0.1062
+   22    0.3033
+   23    0.7240
+   24    0.8322
+   25    0.8587
+   26    0.8653
+   27    0.8873
+   28    0.9783
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.192806D+00
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843397  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224246  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.471943D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 8.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.564052  6 Cl s                 30      0.554874  6 Cl s          
+    26     -0.465090  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.132333D-01
+              MO Center= -8.0D-02,  4.7D-01, -9.6D-01, r^2= 8.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.610110  1 C  s                  2      0.238126  1 C  s          
+    21      0.224004  4 H  s                  1     -0.206113  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.432546D-01
+              MO Center= -5.6D-01,  4.3D-01, -7.1D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.372746  1 C  s                  3     -0.321288  1 C  px         
+     7     -0.277626  1 C  px                 5      0.242549  1 C  pz         
+    21     -0.218719  4 H  s                 24      0.188092  5 H  s          
+     9      0.186659  1 C  pz                22     -0.181171  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-4.594648D-01
+              MO Center= -4.3D-01,  7.3D-01, -5.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.301204  1 C  pz                20      0.266912  3 H  s          
+     5      0.253543  1 C  pz                 8      0.227414  1 C  py         
+    24     -0.225003  5 H  s                  7      0.198138  1 C  px         
+     4      0.177626  1 C  py                19      0.155679  3 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-3.693369D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.430245  6 Cl pz                33      0.408611  6 Cl pz         
+    35     -0.390650  6 Cl px                31     -0.371644  6 Cl px         
+    29     -0.195449  6 Cl pz                27      0.177699  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-3.691992D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.352382  6 Cl py                32      0.335236  6 Cl py         
+    35      0.330047  6 Cl px                37      0.324417  6 Cl pz         
+    31      0.313939  6 Cl px                33      0.308583  6 Cl pz         
+    28     -0.160292  6 Cl py                27     -0.150114  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.683958D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.461184  6 Cl py                32      0.436944  6 Cl py         
+    35     -0.277006  6 Cl px                31     -0.262939  6 Cl px         
+    37     -0.219385  6 Cl pz                28     -0.209121  6 Cl py         
+    33     -0.207235  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.016931D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.415777  2 F  pz                16      0.383794  2 F  px         
+    17     -0.324488  2 F  py                14      0.321039  2 F  pz         
+    12      0.296344  2 F  px                13     -0.250554  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.016927D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.516274  2 F  px                12      0.398639  2 F  px         
+    18     -0.378206  2 F  pz                14     -0.292031  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.016723D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.551612  2 F  py                13      0.425902  2 F  py         
+    18      0.330977  2 F  pz                14      0.255547  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-5.683696D-02
+              MO Center= -3.5D-01,  9.1D-01, -2.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.526127  3 H  s                  6     -0.441277  1 C  s          
+    24      0.363146  5 H  s                  9     -0.246500  1 C  pz         
+     8      0.233195  1 C  py                19      0.204893  3 H  s          
+     5     -0.196227  1 C  pz                 4      0.150806  1 C  py         
+
+ Vector   20  Occ=0.000000D+00  E= 3.720642D-02
+              MO Center= -2.7D-01,  7.7D-01, -4.4D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.600657  1 C  py                20     -0.464155  3 H  s          
+     4      0.358985  1 C  py                 7     -0.242655  1 C  px         
+     6      0.206006  1 C  s                 24     -0.204672  5 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 1.061522D-01
+              MO Center= -9.9D-01,  3.8D-01, -9.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.813637  5 H  s                  7      0.474779  1 C  px         
+     9      0.394086  1 C  pz                20     -0.388238  3 H  s          
+     3      0.270994  1 C  px                 8      0.250746  1 C  py         
+     6     -0.239358  1 C  s                  5      0.214570  1 C  pz         
+    23      0.190674  5 H  s                  4      0.152316  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 3.032850D-01
+              MO Center=  4.2D-01,  5.2D-01, -1.5D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      2.013017  4 H  s                  6     -1.314797  1 C  s          
+     9      0.796494  1 C  pz                 7     -0.742711  1 C  px         
+     3     -0.200819  1 C  px                 5      0.195259  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.240231D-01
+              MO Center=  9.8D-01, -2.4D+00,  1.2D+00, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.813439  6 Cl s                 34     -1.670646  6 Cl s          
+    26     -0.433472  6 Cl s                  4     -0.174628  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.322095D-01
+              MO Center=  7.6D-01, -2.0D+00,  8.9D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.823346  6 Cl py                36     -0.746972  6 Cl py         
+    33     -0.511637  6 Cl pz                37      0.464096  6 Cl pz         
+     4     -0.436000  1 C  py                31     -0.374753  6 Cl px         
+    35      0.340030  6 Cl px                 8      0.331717  1 C  py         
+    30     -0.315830  6 Cl s                  5      0.310705  1 C  pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.587176D-01
+              MO Center=  6.9D-01, -1.8D+00,  8.1D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.791229  6 Cl px                35     -0.732452  6 Cl px         
+    33     -0.726571  6 Cl pz                37      0.672818  6 Cl pz         
+     7     -0.500683  1 C  px                 9      0.484240  1 C  pz         
+     3      0.308398  1 C  px                21      0.309824  4 H  s          
+     5     -0.277400  1 C  pz                27     -0.229864  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.653028D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.755471  6 Cl py                33      0.709744  6 Cl pz         
+    36     -0.702054  6 Cl py                31      0.687376  6 Cl px         
+    37     -0.659535  6 Cl pz                35     -0.638751  6 Cl px         
+    28     -0.219216  6 Cl py                29     -0.205950  6 Cl pz         
+    27     -0.199459  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 8.872502D-01
+              MO Center= -2.8D-03, -3.8D-01, -7.8D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.854487  1 C  px                 9     -0.847575  1 C  pz         
+    21     -0.527117  4 H  s                  3     -0.511221  1 C  px         
+    31      0.510770  6 Cl px                 5      0.484661  1 C  pz         
+    35     -0.480603  6 Cl px                33     -0.372673  6 Cl pz         
+     6      0.363870  1 C  s                 37      0.350135  6 Cl pz         
+
+ Vector   28  Occ=0.000000D+00  E= 9.782924D-01
+              MO Center=  6.0D-02, -4.2D-01, -1.2D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.783826  1 C  py                 8     -0.734825  1 C  py         
+    32      0.524404  6 Cl py                36     -0.520051  6 Cl py         
+     3     -0.353978  1 C  px                33     -0.348876  6 Cl pz         
+    37      0.345832  6 Cl pz                 7      0.342891  1 C  px         
+     5     -0.328514  1 C  pz                 9      0.315536  1 C  pz         
+
+
+ center of mass
+ --------------
+ x =   1.41120678 y =   0.40207014 z =   2.31843690
+
+ moments of inertia (a.u.)
+ ------------------
+        3062.293021402108          29.584712531926        -143.819389213718
+          29.584712531926         425.985365198178        -420.166986641733
+        -143.819389213718        -420.166986641733        2817.016138647520
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.19   1.99  0.43  1.08  1.32  1.37
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.52   0.15  0.37
+    4 H    1     0.67   0.48  0.18
+    5 H    1     0.63   0.21  0.42
+    6 Cl  17    17.99   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -4.499370      0.000000     45.638587
+     1   0 1 0     -3.145855      0.000000     13.674820
+     1   0 0 1     -8.680792      0.000000     74.037599
+
+     2   2 0 0    -25.124571      0.000000    115.977190
+     2   1 1 0     -8.189974      0.000000      1.251058
+     2   1 0 1    -11.091240      0.000000    181.437092
+     2   0 2 0   -135.581479      0.000000   1315.819667
+     2   0 1 1    -35.612253      0.000000    224.385154
+     2   0 0 2    -46.287019      0.000000    346.218929
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.599606   0.826681  -1.234565    0.070419  -0.065557   0.012436
+   2 F       1.933633   9.859282   4.928148    0.000040   0.000119   0.000108
+   3 H       0.357943   3.749719   0.921601    0.022289   0.068653   0.034636
+   4 H       0.761842   0.983742  -2.724656   -0.018176   0.014534   0.006979
+   5 H      -3.348446  -0.069118  -2.811356   -0.075511  -0.015650  -0.055774
+   6 Cl      2.003658  -4.981362   2.453298    0.000937  -0.002099   0.001615
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     7
+ neb: final energy  -595.25777621043801     
+ neb: running bead                     8
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.58678802    0.79170630   -1.24763491     2.000
+     2    2.33600905   11.10006420    5.73949169     1.720
+     3    0.49518328    4.17741234    1.20116055     1.300
+     4    0.70838540    1.03073116   -2.82438642     1.300
+     5   -3.68391584   -0.18527420   -3.35186803     1.300
+     6    2.39336768   -5.90159401    3.12317667     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     27,     0 )       0
+    2 (     32,     0 )       0
+    3 (     27,     0 )       0
+    4 (     14,     0 )       0
+    5 (     23,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      155
+ molecular surface =    161.876 angstrom**2
+ molecular volume  =     96.835 angstrom**3
+ G(cav/disp)       =      1.669 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     420.9s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     420.9s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.1641593611  1.61D-02  5.04D-03    420.9
+                 2     -595.1642183064  5.45D-04  3.70D-04    421.1
+                 3     -595.1642184496  1.33D-04  1.07D-04    421.4
+                 4     -595.1642184669  6.02D-05  3.65D-05    421.8
+                 5     -595.1642184716  2.84D-05  2.43D-05    422.0
+                 6     -595.1642184677  1.04D-05  8.48D-06    422.2
+                 7     -595.1642184792  4.56D-06  2.95D-06    422.4
+                 8     -595.1642184783  2.24D-06  1.95D-06    422.6
+                 9     -595.1642184760  8.24D-07  6.84D-07    422.8
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.1642184760
+ (electrostatic) solvation energy =       595.1642184760 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.164218476023
+      One-electron energy =   -918.482213062407
+      Two-electron energy =    278.353313222607
+ Nuclear repulsion energy =     38.858223077999
+             COSMO energy =      6.106458285778
+
+        Time for solution =      1.9s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9778
+    2  -25.7449
+    3  -11.3632
+    4  -10.3674
+    5   -7.8303
+    6   -7.8303
+    7   -7.8303
+    8   -1.1930
+    9   -0.9462
+   10   -0.8895
+   11   -0.5084
+   12   -0.3959
+   13   -0.3683
+   14   -0.3683
+   15   -0.3683
+   16   -0.3019
+   17   -0.3019
+   18   -0.3019
+   19   -0.0893
+   20    0.0380
+   21    0.0555
+   22    0.3033
+   23    0.7296
+   24    0.8592
+   25    0.8666
+   26    0.8668
+   27    0.9030
+   28    0.9500
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.192992D+00
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.461944D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 8.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.565232  6 Cl s                 30      0.554651  6 Cl s          
+    26     -0.465345  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.895407D-01
+              MO Center= -5.7D-02,  4.7D-01, -1.0D+00, r^2= 8.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.601130  1 C  s                  2      0.240484  1 C  s          
+    21      0.228837  4 H  s                  1     -0.205098  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.083707D-01
+              MO Center= -4.6D-01,  4.6D-01, -6.1D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.460305  1 C  s                  5      0.300139  1 C  pz         
+     3     -0.273518  1 C  px                 9      0.249243  1 C  pz         
+     7     -0.235810  1 C  px                21     -0.218200  4 H  s          
+    22     -0.201349  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-3.958523D-01
+              MO Center= -6.6D-01,  6.0D-01, -7.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.337878  5 H  s                  9     -0.276089  1 C  pz         
+    20     -0.260519  3 H  s                  7     -0.246531  1 C  px         
+     8     -0.210308  1 C  py                 5     -0.207452  1 C  pz         
+     3     -0.181574  1 C  px                23      0.167172  5 H  s          
+     4     -0.151948  1 C  py         
+
+ Vector   13  Occ=2.000000D+00  E=-3.683181D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.477879  6 Cl px                31      0.453160  6 Cl px         
+    37     -0.329361  6 Cl pz                33     -0.312347  6 Cl pz         
+    27     -0.216831  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-3.683074D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.420698  6 Cl pz                33      0.398900  6 Cl pz         
+    35      0.316378  6 Cl px                31      0.299993  6 Cl px         
+    36      0.249598  6 Cl py                32      0.236813  6 Cl py         
+    29     -0.190872  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-3.682821D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.523827  6 Cl py                32      0.496402  6 Cl py         
+    28     -0.237557  6 Cl py                37     -0.232288  6 Cl pz         
+    33     -0.220021  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.018828D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.494329  2 F  py                18      0.385374  2 F  pz         
+    13      0.381676  2 F  py                14      0.297551  2 F  pz         
+    16      0.180558  2 F  px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.018755D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.523959  2 F  pz                14      0.404560  2 F  pz         
+    17     -0.339441  2 F  py                13     -0.262090  2 F  py         
+    16     -0.188992  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.018753D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.597622  2 F  px                12      0.461438  2 F  px         
+    17     -0.256694  2 F  py                13     -0.198199  2 F  py         
+
+ Vector   19  Occ=0.000000D+00  E=-8.926840D-02
+              MO Center= -3.6D-01,  1.3D+00, -1.4D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.595562  3 H  s                 24      0.397836  5 H  s          
+     6     -0.324321  1 C  s                 19      0.251374  3 H  s          
+
+ Vector   20  Occ=0.000000D+00  E= 3.804349D-02
+              MO Center= -2.4D-01,  6.1D-01, -5.1D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.657329  1 C  py                 4      0.399322  1 C  py         
+    20     -0.325608  3 H  s                  7     -0.188962  1 C  px         
+
+ Vector   21  Occ=0.000000D+00  E= 5.550873D-02
+              MO Center= -9.6D-01,  3.6D-01, -1.0D+00, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.651979  5 H  s                  7      0.462447  1 C  px         
+     9      0.362480  1 C  pz                 3      0.296622  1 C  px         
+    20     -0.279819  3 H  s                  5      0.226055  1 C  pz         
+    23      0.194221  5 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 3.033455D-01
+              MO Center=  3.8D-01,  5.5D-01, -1.5D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.964326  4 H  s                  6     -1.276178  1 C  s          
+     9      0.820299  1 C  pz                 7     -0.674294  1 C  px         
+     5      0.213725  1 C  pz                 3     -0.188790  1 C  px         
+
+ Vector   23  Occ=0.000000D+00  E= 7.296050D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.858224  6 Cl s                 34     -1.713686  6 Cl s          
+    26     -0.443641  6 Cl s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.592149D-01
+              MO Center=  1.1D+00, -2.8D+00,  1.4D+00, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.930449  6 Cl py                36     -0.860949  6 Cl py         
+    33     -0.576404  6 Cl pz                37      0.533337  6 Cl pz         
+    31     -0.446686  6 Cl px                35      0.413332  6 Cl px         
+    28     -0.270362  6 Cl py                 4     -0.261745  1 C  py         
+     9     -0.219158  1 C  pz                 8      0.211480  1 C  py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.665670D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.940169  6 Cl px                35     -0.873378  6 Cl px         
+    33     -0.814009  6 Cl pz                37      0.756178  6 Cl pz         
+    27     -0.272848  6 Cl px                29      0.236235  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.667909D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.768830  6 Cl py                33      0.725645  6 Cl pz         
+    36     -0.714292  6 Cl py                37     -0.674167  6 Cl pz         
+    31      0.663922  6 Cl px                35     -0.616823  6 Cl px         
+    28     -0.223115  6 Cl py                29     -0.210583  6 Cl pz         
+    27     -0.192671  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.030135D-01
+              MO Center= -3.5D-01,  3.2D-01, -5.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     -0.987660  1 C  pz                 7      0.921783  1 C  px         
+    21     -0.595525  4 H  s                  3     -0.587543  1 C  px         
+     5      0.575636  1 C  pz                 6      0.405756  1 C  s          
+    22     -0.273161  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.499941D-01
+              MO Center= -1.5D-01,  7.4D-02, -4.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.904322  1 C  py                 8     -0.781758  1 C  py         
+     3     -0.445530  1 C  px                 7      0.423937  1 C  px         
+     5     -0.292623  1 C  pz                32      0.278488  6 Cl py         
+    36     -0.269114  6 Cl py                 9      0.240563  1 C  pz         
+    33     -0.192342  6 Cl pz                37      0.185845  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   1.71809381 y =   0.27647416 z =   2.87385605
+
+ moments of inertia (a.u.)
+ ------------------
+        4016.317228324304          36.135733100786        -195.277521569886
+          36.135733100786         555.527159969048        -501.907211061857
+        -195.277521569886        -501.907211061857        3698.578243385642
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.18   1.99  0.45  1.03  1.37  1.33
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.43   0.11  0.32
+    4 H    1     0.70   0.48  0.22
+    5 H    1     0.70   0.18  0.51
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -5.103548      0.000000     55.710257
+     1   0 1 0     -2.786216      0.000000      9.346587
+     1   0 0 1     -9.980699      0.000000     92.288525
+
+     2   2 0 0    -28.515175      0.000000    162.876168
+     2   1 1 0    -10.255422      0.000000     -6.057089
+     2   1 0 1    -16.843233      0.000000    263.075636
+     2   0 2 0   -168.377755      0.000000   1723.300929
+     2   0 1 1    -42.998460      0.000000    256.840296
+     2   0 0 2    -57.739904      0.000000    492.292358
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.586788   0.791706  -1.247635    0.055895  -0.045304   0.024705
+   2 F       2.336009  11.100064   5.739492    0.000027   0.000061   0.000067
+   3 H       0.495183   4.177412   1.201161    0.013244   0.048905   0.024005
+   4 H       0.708385   1.030731  -2.824386   -0.007955   0.009122  -0.000459
+   5 H      -3.683916  -0.185274  -3.351868   -0.061238  -0.012482  -0.048643
+   6 Cl      2.393368  -5.901594   3.123177    0.000027  -0.000302   0.000325
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     8
+ neb: final energy  -595.16421847602294     
+ neb: running bead                     9
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.56843729    0.75501491   -1.25683418     2.000
+     2    2.69712661   12.54418284    6.47391693     1.720
+     3    0.62205972    4.69348642    1.47164325     1.300
+     4    0.65336102    1.06829914   -2.93438468     1.300
+     5   -4.00765668   -0.34977131   -3.86746609     1.300
+     6    2.63029080   -6.81939716    3.47441357     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     29,     0 )       0
+    4 (     15,     0 )       0
+    5 (     27,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      161
+ molecular surface =    168.314 angstrom**2
+ molecular volume  =    100.268 angstrom**3
+ G(cav/disp)       =      1.702 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     423.0s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     423.0s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.0948379606  1.14D-02  4.91D-03    423.0
+                 2     -595.0948634904  5.98D-04  4.51D-04    423.2
+                 3     -595.0948638386  3.47D-04  3.22D-04    423.6
+                 4     -595.0948640405  2.47D-04  1.72D-04    423.9
+                 5     -595.0948641499  1.22D-04  9.19D-05    424.3
+                 6     -595.0948641579  3.97D-05  2.89D-05    424.6
+                 7     -595.0948641578  2.17D-05  1.97D-05    424.9
+                 8     -595.0948641598  1.51D-05  1.08D-05    425.2
+                 9     -595.0948641584  5.99D-06  5.43D-06    425.4
+                10     -595.0948641475  4.30D-06  3.28D-06    425.7
+                11     -595.0948641688  2.13D-06  1.89D-06    425.8
+                12     -595.0948641506  1.60D-06  9.93D-07    426.0
+                13     -595.0948641462  9.77D-07  6.97D-07    426.2
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.0948641462
+ (electrostatic) solvation energy =       595.0948641462 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.094864146246
+      One-electron energy =   -910.256346939751
+      Two-electron energy =    274.318435670386
+ Nuclear repulsion energy =     34.766992715455
+             COSMO energy =      6.076054407665
+
+        Time for solution =      3.2s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9778
+    2  -25.7453
+    3  -11.3563
+    4  -10.3674
+    5   -7.8303
+    6   -7.8303
+    7   -7.8303
+    8   -1.1934
+    9   -0.9463
+   10   -0.8780
+   11   -0.4986
+   12   -0.3684
+   13   -0.3684
+   14   -0.3684
+   15   -0.3434
+   16   -0.3023
+   17   -0.3023
+   18   -0.3023
+   19   -0.1109
+   20    0.0177
+   21    0.0374
+   22    0.2956
+   23    0.7300
+   24    0.8657
+   25    0.8667
+   26    0.8667
+   27    0.9180
+   28    0.9229
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.193415D+00
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.462782D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 8.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.565312  6 Cl s                 30      0.554588  6 Cl s          
+    26     -0.465337  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.780110D-01
+              MO Center= -5.4D-02,  4.7D-01, -1.0D+00, r^2= 8.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.600079  1 C  s                  2      0.246428  1 C  s          
+    21      0.226753  4 H  s                  1     -0.205879  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-4.986377D-01
+              MO Center= -3.8D-01,  4.2D-01, -5.7D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.500477  1 C  s                  5      0.343239  1 C  pz         
+     9      0.292075  1 C  pz                 3     -0.234280  1 C  px         
+    21     -0.217646  4 H  s                 22     -0.214163  4 H  s          
+     7     -0.196424  1 C  px         
+
+ Vector   12  Occ=2.000000D+00  E=-3.684351D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.492793  6 Cl py                32      0.467057  6 Cl py         
+    37     -0.301332  6 Cl pz                33     -0.285595  6 Cl pz         
+    28     -0.223507  6 Cl py         
+
+ Vector   13  Occ=2.000000D+00  E=-3.684173D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.404736  6 Cl px                31      0.383674  6 Cl px         
+    37     -0.382716  6 Cl pz                33     -0.362806  6 Cl pz         
+    27     -0.183596  6 Cl px                29      0.173610  6 Cl pz         
+    36     -0.170983  6 Cl py                32     -0.162079  6 Cl py         
+
+ Vector   14  Occ=2.000000D+00  E=-3.684151D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.412087  6 Cl px                31      0.390648  6 Cl px         
+    37      0.319772  6 Cl pz                33      0.303133  6 Cl pz         
+    36      0.259698  6 Cl py                32      0.246196  6 Cl py         
+    27     -0.186934  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.434162D-01
+              MO Center= -1.1D+00,  3.2D-01, -1.2D+00, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.488535  5 H  s                  7     -0.270396  1 C  px         
+     9     -0.247343  1 C  pz                20     -0.194982  3 H  s          
+    23      0.190320  5 H  s                  3     -0.188706  1 C  px         
+     5     -0.172332  1 C  pz                 8     -0.171280  1 C  py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.023073D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.514718  2 F  py                13      0.397419  2 F  py         
+    18      0.369035  2 F  pz                14      0.284936  2 F  pz         
+    16      0.156061  2 F  px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.022989D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.486318  2 F  pz                14      0.375496  2 F  pz         
+    16     -0.363450  2 F  px                12     -0.280628  2 F  px         
+    17     -0.238475  2 F  py                13     -0.184132  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.022987D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.518672  2 F  px                12      0.400478  2 F  px         
+    17     -0.321977  2 F  py                13     -0.248606  2 F  py         
+    18      0.229742  2 F  pz                14      0.177389  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-1.108889D-01
+              MO Center= -1.0D-01,  1.9D+00,  2.4D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.655364  3 H  s                 24      0.326189  5 H  s          
+    19      0.303009  3 H  s                  6     -0.174895  1 C  s          
+
+ Vector   20  Occ=0.000000D+00  E= 1.772197D-02
+              MO Center= -8.9D-01,  3.9D-01, -1.0D+00, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.546566  5 H  s                  7      0.375741  1 C  px         
+     9      0.302676  1 C  pz                 8      0.284368  1 C  py         
+    20     -0.265545  3 H  s                  3      0.261903  1 C  px         
+     5      0.206692  1 C  pz                 4      0.193988  1 C  py         
+    23      0.173328  5 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.735924D-02
+              MO Center= -3.1D-01,  4.3D-01, -6.6D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.605935  1 C  py                 4      0.363712  1 C  py         
+     7     -0.329825  1 C  px                 3     -0.202929  1 C  px         
+
+ Vector   22  Occ=0.000000D+00  E= 2.955701D-01
+              MO Center=  3.3D-01,  5.6D-01, -1.5D+00, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.888686  4 H  s                  6     -1.207136  1 C  s          
+     9      0.827158  1 C  pz                 7     -0.606540  1 C  px         
+     5      0.232763  1 C  pz                 3     -0.177630  1 C  px         
+     8     -0.161033  1 C  py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.299623D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.861659  6 Cl s                 34     -1.716958  6 Cl s          
+    26     -0.444428  6 Cl s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.657407D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.993717  6 Cl py                36     -0.922731  6 Cl py         
+    33     -0.598956  6 Cl pz                37      0.556169  6 Cl pz         
+    31     -0.436922  6 Cl px                35      0.405713  6 Cl px         
+    28     -0.288428  6 Cl py                29      0.173848  6 Cl pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.666903D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.913426  6 Cl px                33     -0.844501  6 Cl pz         
+    35     -0.848569  6 Cl px                37      0.784537  6 Cl pz         
+    27     -0.265084  6 Cl px                29      0.245082  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.667036D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.739145  6 Cl py                31      0.728484  6 Cl px         
+    33      0.694386  6 Cl pz                36     -0.686667  6 Cl py         
+    35     -0.676763  6 Cl px                37     -0.645086  6 Cl pz         
+    28     -0.214506  6 Cl py                27     -0.211412  6 Cl px         
+    29     -0.201516  6 Cl pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.180225D-01
+              MO Center= -4.2D-01,  3.8D-01, -4.6D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.077222  1 C  pz                 7     -0.793546  1 C  px         
+     5     -0.702980  1 C  pz                21      0.533319  4 H  s          
+     3      0.521619  1 C  px                 6     -0.331828  1 C  s          
+    22      0.269879  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.228746D-01
+              MO Center= -7.6D-02,  1.1D+00, -2.3D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.852260  1 C  py                 8     -0.720166  1 C  py         
+    19      0.673176  3 H  s                 20     -0.462662  3 H  s          
+     7     -0.217218  1 C  px                21      0.194428  4 H  s          
+     5      0.192784  1 C  pz         
+
+
+ center of mass
+ --------------
+ x =   1.93713679 y =   0.20825219 z =   3.24734062
+
+ moments of inertia (a.u.)
+ ------------------
+        5178.792673827167          12.381815256893        -240.496236284740
+          12.381815256893         677.879967346750        -661.450819431074
+        -240.496236284740        -661.450819431074        4785.173238774461
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.11   1.99  0.48  0.98  1.41  1.25
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.21   0.05  0.16
+    4 H    1     0.72   0.48  0.24
+    5 H    1     0.96   0.21  0.75
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -4.635651      0.000000     62.846223
+     1   0 1 0     -1.855140      0.000000      6.909998
+     1   0 0 1     -9.906541      0.000000    104.459070
+
+     2   2 0 0    -34.695050      0.000000    201.897609
+     2   1 1 0    -13.472682      0.000000      2.014591
+     2   1 0 1    -25.066272      0.000000    331.291271
+     2   0 2 0   -206.811134      0.000000   2233.492430
+     2   0 1 1    -52.834927      0.000000    327.533571
+     2   0 0 2    -70.748882      0.000000    617.632182
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.568437   0.755015  -1.256834    0.044560  -0.010002   0.040405
+   2 F       2.697127  12.544183   6.473917    0.000025   0.000067   0.000062
+   3 H       0.622060   4.693486   1.471643    0.003799   0.017135   0.007960
+   4 H       0.653361   1.068299  -2.934385    0.002831   0.005605  -0.007842
+   5 H      -4.007657  -0.349771  -3.867466   -0.051233  -0.012704  -0.040664
+   6 Cl      2.630291  -6.819397   3.474414    0.000018  -0.000101   0.000079
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     9
+ neb: final energy  -595.09486414624553     
+ neb: sum0a,sum0b,sum0,sum0_old=  0.26745811898394267       0.25788024695018308       0.25788024695018308       0.26745811898394267                         2 T   5.0000000000000010E-002
+ neb: imax,Gmax=                   35  0.20257662325669673     
+
+ neb: Path Energy #                    6
+ neb: ----------------------------
+ neb:                     1  -595.65115723259021     
+ neb:                     2  -595.50574289091014     
+ neb:                     3  -595.58561802271390     
+ neb:                     4  -595.57720790750409     
+ neb:                     5  -595.51440657367277     
+ neb:                     6  -595.37144862936123     
+ neb:                     7  -595.25777621043801     
+ neb:                     8  -595.16421847602294     
+ neb:                     9  -595.09486414624553     
+ neb:                    10  -595.04783025341237     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.595E+03                                                                           *
+ neb:   :                                                                                  *
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                          *        
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                 *                 
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                       *                           
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                 *                                                                 
+ neb:   :                                              *                                    
+ neb:   :                                                                                   
+ neb:   :                           *        *                                              
+ neb:   :                                                                                   
+ neb: -0.596E+03 *                                                                          
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.550E+01                            0.100E+02
+ neb:                                            Path
+
+ XYZ FILE for bead_list:bead                                              
+ ------------------------------------------
+                    6
+energy=   -595.651157
+C          -0.242172    0.528714   -0.336648
+F           0.328794    2.985738    1.251552
+H           0.032035    1.308003    0.323185
+H           0.261046    0.507589   -1.282406
+H          -1.287512    0.305184   -0.406538
+Cl          0.443329   -1.154023    0.502493
+                    6
+energy=   -595.505743
+C          -0.254831    0.544414   -0.381169
+F          -0.004895    2.321415    0.829099
+H           0.128426    1.115499    0.293633
+H           0.270267    0.519419   -1.233986
+H          -1.186793    0.410214   -0.130286
+Cl          0.343582   -0.786109    0.385132
+                    6
+energy=   -595.585618
+C          -0.320374    0.535778   -0.621635
+F           0.249550    2.513837    1.456581
+H          -0.087545    1.393374   -0.049613
+H           0.432960    0.499133   -1.342223
+H          -1.205202    0.373712   -0.075869
+Cl          0.405929   -0.967582    0.644479
+                    6
+energy=   -595.577208
+C          -0.310692    0.522540   -0.588109
+F           0.574558    3.213560    1.770878
+H          -0.142265    1.458656    0.048452
+H           0.408698    0.512535   -1.412706
+H          -1.399430    0.362378   -0.400451
+Cl          0.522599   -1.398401    0.791076
+                    6
+energy=   -595.514407
+C          -0.289290    0.497269   -0.555150
+F           0.551188    3.967902    1.854191
+H          -0.017683    1.564476    0.210770
+H           0.397223    0.518785   -1.421829
+H          -1.420463    0.200990   -1.012748
+Cl          0.532190   -1.629314    0.786483
+                    6
+energy=   -595.371449
+C          -0.331170    0.484146   -0.630950
+F           0.842108    4.568059    2.194358
+H           0.111036    1.780163    0.317012
+H           0.403084    0.523481   -1.433861
+H          -1.608119   -0.021214   -1.228562
+Cl          0.813452   -2.148054    0.927673
+                    6
+energy=   -595.257776
+C          -0.317298    0.437461   -0.653303
+F           1.023234    5.217305    2.607863
+H           0.189415    1.984265    0.487690
+H           0.403149    0.520573   -1.441825
+H          -1.771921   -0.036576   -1.487705
+Cl          1.060290   -2.636022    1.298229
+                    6
+energy=   -595.164218
+C          -0.310515    0.418953   -0.660220
+F           1.236162    5.873899    3.037207
+H           0.262040    2.210591    0.635627
+H           0.374861    0.545439   -1.494600
+H          -1.949444   -0.098043   -1.773731
+Cl          1.266515   -3.122988    1.652713
+                    6
+energy=   -595.094864
+C          -0.300804    0.399537   -0.665088
+F           1.427257    6.638093    3.425848
+H           0.329180    2.483685    0.778760
+H           0.345744    0.565319   -1.552809
+H          -2.120760   -0.185091   -2.046574
+Cl          1.391889   -3.608668    1.838580
+                    6
+energy=   -595.047830
+C          -0.278489    0.392031   -0.644219
+F           1.618810    7.399685    3.810026
+H           0.393519    2.748464    0.912445
+H           0.325709    0.588209   -1.628685
+H          -2.315267   -0.279580   -2.341241
+Cl          1.521820   -4.094653    2.013293
+
+      
+     NEB Method
+     algorithm      =         3 (QN Fixed Point - Damped Verlet)
+     maxiter        =        10
+     nbeads         =        10
+     nhist          =        10
+     natoms         =         6
+     system type    =         0
+     stepsize       = 0.100E+00
+     trust          = 0.100E+00
+     kbeads         = 0.100E+01
+     Gmax tolerance = 0.450E-03
+     Grms tolerance = 0.300E-03
+     Xmax tolerance = 0.180E-03
+     Xrms tolerance = 0.120E-03
+     First Replica  = frozen
+     Last Replica   = frozen
+      
+
+     Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
+     ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
+@neb    6    -595.371524    -595.514407    -595.651157    -595.047830  0.20258  0.03785  0.00193  0.00026    426.8
+                                                                    
+
+ it,converged=                    6 F
+ neb: iteration #                    7
+ neb: using fixed point
+ neb: |<s|s>|,<g|s>=   5.0781910849256463E-002  0.25788024695018308     
+ neb: taking fixed point step, running internal beads
+ neb: running bead                     2
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.47980739    1.02581450   -0.72255555     2.000
+     2   -0.01004498    4.39804089    1.56469296     1.720
+     3    0.24821048    2.11577299    0.56497982     1.300
+     4    0.50740221    0.98380706   -2.33814595     1.300
+     5   -2.25440894    0.77668125   -0.25231265     1.300
+     6    0.65692608   -1.50578829    0.73269478     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     24,     0 )       0
+    3 (      5,     0 )       0
+    4 (     14,     0 )       0
+    5 (     13,     0 )       0
+    6 (     24,     0 )       0
+ number of -cosmo- surface points =       98
+ molecular surface =     89.873 angstrom**2
+ molecular volume  =     55.664 angstrom**3
+ G(cav/disp)       =      1.309 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     427.3s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     427.3s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5147957857  4.42D-02  1.01D-02    427.3
+                 2     -595.5148757763  9.22D-04  6.20D-04    427.5
+                 3     -595.5148759527  1.38D-04  1.04D-04    427.7
+                 4     -595.5148759574  2.33D-05  1.74D-05    427.9
+                 5     -595.5148759568  3.93D-06  2.94D-06    428.1
+                 6     -595.5148759579  6.54D-07  4.80D-07    428.2
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5148759579
+ (electrostatic) solvation energy =       595.5148759579 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.514875957868
+      One-electron energy =  -1045.621383855459
+      Two-electron energy =    340.669961118029
+ Nuclear repulsion energy =    102.498847062805
+             COSMO energy =      6.937699716757
+
+        Time for solution =      0.9s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0517
+    2  -25.8285
+    3  -11.1041
+    4  -10.4540
+    5   -7.9184
+    6   -7.9133
+    7   -7.9132
+    8   -1.2801
+    9   -1.1644
+   10   -0.8696
+   11   -0.6569
+   12   -0.6213
+   13   -0.5020
+   14   -0.4236
+   15   -0.4144
+   16   -0.3694
+   17   -0.3666
+   18   -0.2891
+   19    0.2905
+   20    0.3353
+   21    0.3853
+   22    0.5094
+   23    0.7657
+   24    0.8278
+   25    0.8357
+   26    0.8837
+   27    0.9405
+   28    1.0283
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.280123D+00
+              MO Center= -2.0D-03,  2.2D+00,  7.8D-01, r^2= 5.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.789963  2 F  s                 10     -0.244835  2 F  s          
+    11      0.223913  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.164423D+00
+              MO Center=  1.1D-01, -1.9D-01,  1.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.455436  6 Cl s                  6      0.421670  1 C  s          
+    26     -0.362578  6 Cl s                 34      0.292404  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.696234D-01
+              MO Center= -2.3D-03,  2.9D-02, -9.4D-03, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.572328  1 C  s                 34     -0.465904  6 Cl s          
+    30     -0.362498  6 Cl s                 26      0.294526  6 Cl s          
+     1     -0.168780  1 C  s                  2      0.158657  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.568825D-01
+              MO Center= -1.9D-01,  3.8D-01, -4.4D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.274304  1 C  px                 5     -0.243659  1 C  pz         
+     7      0.228325  1 C  px                21      0.224259  4 H  s          
+     9     -0.208377  1 C  pz                23     -0.190600  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-6.213342D-01
+              MO Center= -1.5D-01,  6.2D-01, -2.6D-02, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.211739  1 C  pz                19      0.208674  3 H  s          
+     3      0.197015  1 C  px                 4      0.187520  1 C  py         
+     9      0.179454  1 C  pz                 7      0.168352  1 C  px         
+     8      0.156578  1 C  py                15     -0.153104  2 F  s          
+    17     -0.150658  2 F  py         
+
+ Vector   13  Occ=2.000000D+00  E=-5.019982D-01
+              MO Center=  1.2D-01, -1.6D-01,  1.6D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.409375  6 Cl py                36      0.257536  6 Cl py         
+    34     -0.222111  6 Cl s                  4     -0.213412  1 C  py         
+    33     -0.214383  6 Cl pz                 8     -0.192009  1 C  py         
+    28     -0.190159  6 Cl py                31     -0.155367  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-4.236300D-01
+              MO Center=  2.6D-01, -1.3D-01,  4.2D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.443983  6 Cl pz                37      0.409209  6 Cl pz         
+    32      0.250272  6 Cl py                36      0.247666  6 Cl py         
+    17      0.214737  2 F  py                29     -0.205238  6 Cl pz         
+    13      0.180590  2 F  py         
+
+ Vector   15  Occ=2.000000D+00  E=-4.144500D-01
+              MO Center=  2.5D-01, -5.8D-01,  3.0D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.512201  6 Cl px                35      0.487233  6 Cl px         
+    27     -0.236642  6 Cl px                33     -0.234334  6 Cl pz         
+    37     -0.225811  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.693837D-01
+              MO Center= -5.4D-03,  2.3D+00,  8.1D-01, r^2= 5.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.428254  2 F  pz                16     -0.387801  2 F  px         
+    14      0.339242  2 F  pz                12     -0.307747  2 F  px         
+    17     -0.271908  2 F  py                13     -0.216387  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.666321D-01
+              MO Center= -1.3D-03,  2.2D+00,  8.0D-01, r^2= 6.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.493638  2 F  px                12      0.395002  2 F  px         
+    18      0.343955  2 F  pz                20      0.284183  3 H  s          
+    14      0.268738  2 F  pz                 6     -0.174976  1 C  s          
+    17     -0.162971  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-2.890786D-01
+              MO Center=  3.6D-03,  1.4D+00,  4.7D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.446426  2 F  py                 6      0.361417  1 C  s          
+    13      0.349465  2 F  py                18      0.275815  2 F  pz         
+    36     -0.248187  6 Cl py                 9      0.242848  1 C  pz         
+    32     -0.224736  6 Cl py                 4      0.219450  1 C  py         
+    14      0.215714  2 F  pz                 8      0.213059  1 C  py         
+
+ Vector   19  Occ=0.000000D+00  E= 2.904848D-01
+              MO Center= -3.6D-02, -7.0D-02, -8.1D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.944399  1 C  s                 34     -1.116914  6 Cl s          
+     8     -1.048343  1 C  py                36     -0.992647  6 Cl py         
+    37      0.621831  6 Cl pz                24     -0.558050  5 H  s          
+    35      0.472174  6 Cl px                22     -0.457571  4 H  s          
+     9      0.390345  1 C  pz                 4     -0.277179  1 C  py         
+
+ Vector   20  Occ=0.000000D+00  E= 3.352914D-01
+              MO Center= -3.7D-01,  4.5D-01, -6.1D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.720230  1 C  s                 22     -1.320271  4 H  s          
+    24     -1.307120  5 H  s                  9     -0.652790  1 C  pz         
+     7     -0.492666  1 C  px                36      0.303764  6 Cl py         
+     8      0.296342  1 C  py                30      0.263192  6 Cl s          
+    34      0.177334  6 Cl s                 20     -0.158444  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.853484D-01
+              MO Center= -5.1D-01,  3.9D-01, -7.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24     -1.991327  5 H  s                 22      1.958034  4 H  s          
+     7     -1.510623  1 C  px                 9      1.204905  1 C  pz         
+     3     -0.207953  1 C  px                20     -0.195878  3 H  s          
+     6      0.161283  1 C  s                  5      0.156878  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 5.094404D-01
+              MO Center=  1.8D-01,  7.6D-01,  2.8D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.755534  3 H  s                  6     -1.657569  1 C  s          
+     9     -1.208710  1 C  pz                 8     -0.854738  1 C  py         
+     7     -0.797691  1 C  px                34      0.596282  6 Cl s          
+    15     -0.554375  2 F  s                 30     -0.510923  6 Cl s          
+    24     -0.427502  5 H  s                 17      0.330798  2 F  py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.656669D-01
+              MO Center=  4.6D-01, -1.2D+00,  4.7D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -1.440606  6 Cl s                 30      1.333517  6 Cl s          
+    32     -0.766983  6 Cl py                36      0.578903  6 Cl py         
+    20      0.426080  3 H  s                  8     -0.409440  1 C  py         
+     6     -0.378092  1 C  s                 26     -0.297730  6 Cl s          
+    31      0.240757  6 Cl px                33      0.232975  6 Cl pz         
+
+ Vector   24  Occ=0.000000D+00  E= 8.277735D-01
+              MO Center=  2.5D-01, -8.2D-01,  2.4D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -1.026682  6 Cl pz                33      0.967562  6 Cl pz         
+    35     -0.670993  6 Cl px                31      0.623723  6 Cl px         
+    34      0.477445  6 Cl s                 32      0.317629  6 Cl py         
+    30     -0.288983  6 Cl s                 29     -0.274332  6 Cl pz         
+     6     -0.215227  1 C  s                  9     -0.189568  1 C  pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.356717D-01
+              MO Center=  3.8D-01, -8.2D-01,  4.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35     -1.036210  6 Cl px                31      1.010853  6 Cl px         
+    37      0.730835  6 Cl pz                33     -0.697662  6 Cl pz         
+    27     -0.286921  6 Cl px                24     -0.265532  5 H  s          
+    22      0.254261  4 H  s                 29      0.197538  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.837181D-01
+              MO Center= -3.2D-01,  1.0D-01, -3.9D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.434124  6 Cl s                 30     -1.053606  6 Cl s          
+    36      0.779487  6 Cl py                 8      0.663878  1 C  py         
+    20     -0.575173  3 H  s                  9      0.550056  1 C  pz         
+     7      0.539314  1 C  px                37     -0.520985  6 Cl pz         
+    35     -0.517918  6 Cl px                32     -0.449781  6 Cl py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.405366D-01
+              MO Center=  3.1D-01,  2.7D-01,  2.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -1.527860  6 Cl s                 20      1.505849  3 H  s          
+    36     -1.327816  6 Cl py                30      0.985082  6 Cl s          
+     7      0.758234  1 C  px                32      0.699919  6 Cl py         
+    15     -0.393384  2 F  s                  3     -0.384671  1 C  px         
+    19     -0.354137  3 H  s                 24      0.297534  5 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.028307D+00
+              MO Center= -3.9D-02,  6.4D-01, -3.3D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.250850  1 C  pz                 7     -1.013635  1 C  px         
+     8     -0.942251  1 C  py                34     -0.816421  6 Cl s          
+     5     -0.598621  1 C  pz                36     -0.579866  6 Cl py         
+    21      0.567641  4 H  s                 22      0.565655  4 H  s          
+     4      0.551813  1 C  py                20      0.461526  3 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.22485483 y =   0.68293850 z =   0.64698786
+
+ moments of inertia (a.u.)
+ ------------------
+         481.882112444842          52.663184104787         -10.175351337061
+          52.663184104787          68.378295351614         -51.469222308703
+         -10.175351337061         -51.469222308703         453.125642160748
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.99   1.99  0.38  1.76  1.26  1.60
+    2 F    9     9.80   1.98  0.42  2.49  1.56  3.35
+    3 H    1     0.54   0.47  0.07
+    4 H    1     0.76   0.51  0.25
+    5 H    1     0.75   0.52  0.23
+    6 Cl  17    17.16   2.00  1.96  5.91  1.10  3.08  0.86  2.25
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.345853      0.000000      6.699698
+     1   0 1 0     -2.584281      0.000000     24.015115
+     1   0 0 1     -1.617266      0.000000     20.177236
+
+     2   2 0 0    -19.346185      0.000000     14.120006
+     2   1 1 0      0.672243      0.000000    -20.893636
+     2   1 0 1     -0.808722      0.000000      9.643886
+     2   0 2 0    -36.797234      0.000000    224.992024
+     2   0 1 1     -4.953521      0.000000     37.430308
+     2   0 0 2    -21.748632      0.000000     40.142994
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.479807   1.025814  -0.722556   -0.003499   0.028393   0.060048
+   2 F      -0.010045   4.398041   1.564693   -0.005262  -0.078216  -0.051791
+   3 H       0.248210   2.115773   0.564980   -0.020930  -0.102517  -0.027922
+   4 H       0.507402   0.983807  -2.338146    0.001337  -0.018786   0.076627
+   5 H      -2.254409   0.776681  -0.252313    0.101859  -0.018232   0.023225
+   6 Cl      0.656926  -1.505788   0.732695   -0.073506   0.189357  -0.080187
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     2
+ neb: final energy  -595.51487595786830     
+ neb: running bead                     3
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.60337296    1.01377325   -1.17047979     2.000
+     2    0.47572871    4.75429260    2.76163239     1.720
+     3   -0.16623172    2.63984603   -0.09591900     1.300
+     4    0.81892204    0.94085103   -2.54298760     1.300
+     5   -2.28317831    0.70384878   -0.14816862     1.300
+     6    0.76958714   -1.83176089    1.22210367     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     22,     0 )       0
+    2 (     28,     0 )       0
+    3 (      8,     0 )       0
+    4 (     12,     0 )       0
+    5 (     13,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      109
+ molecular surface =    105.704 angstrom**2
+ molecular volume  =     65.231 angstrom**3
+ G(cav/disp)       =      1.389 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     428.4s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     428.4s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5869673511  1.27D-02  2.99D-03    428.4
+                 2     -595.5869789920  1.72D-04  7.36D-05    428.6
+                 3     -595.5869789953  1.06D-05  7.16D-06    428.8
+                 4     -595.5869790002  1.10D-06  7.43D-07    429.0
+                 5     -595.5869790112  1.39D-07  7.11D-08    429.1
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5869790112
+ (electrostatic) solvation energy =       595.5869790112 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.586979011234
+      One-electron energy =  -1010.340519341079
+      Two-electron energy =    323.097326382796
+ Nuclear repulsion energy =     84.775592286383
+             COSMO energy =      6.880621660666
+
+        Time for solution =      0.7s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0590
+    2  -25.8086
+    3  -11.2322
+    4  -10.4504
+    5   -7.9139
+    6   -7.9114
+    7   -7.9112
+    8   -1.2353
+    9   -1.0669
+   10   -0.9325
+   11   -0.6849
+   12   -0.5588
+   13   -0.4456
+   14   -0.4260
+   15   -0.4166
+   16   -0.3458
+   17   -0.3453
+   18   -0.3285
+   19    0.1223
+   20    0.2547
+   21    0.3825
+   22    0.4260
+   23    0.7302
+   24    0.8100
+   25    0.8409
+   26    0.8798
+   27    0.9272
+   28    1.0488
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.235289D+00
+              MO Center=  2.5D-01,  2.5D+00,  1.5D+00, r^2= 3.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.828327  2 F  s                 10     -0.253168  2 F  s          
+    11      0.229388  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.066915D+00
+              MO Center=  1.5D-01, -4.3D-01,  2.5D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.470590  6 Cl s                 34      0.394858  6 Cl s          
+    26     -0.378037  6 Cl s                  6      0.361573  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.325043D-01
+              MO Center= -5.7D-02,  1.3D-01, -1.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.538490  1 C  s                 34     -0.368729  6 Cl s          
+    30     -0.333209  6 Cl s                 26      0.277243  6 Cl s          
+     2      0.181983  1 C  s                  1     -0.175524  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.849385D-01
+              MO Center= -2.6D-01,  4.7D-01, -6.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.309074  1 C  px                 7      0.277776  1 C  px         
+     5     -0.255418  1 C  pz                21      0.235760  4 H  s          
+     9     -0.231919  1 C  pz                23     -0.203523  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.587566D-01
+              MO Center= -2.1D-01,  5.5D-01, -2.9D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.315444  1 C  py                 8      0.273074  1 C  py         
+    19      0.236426  3 H  s                 20      0.179356  3 H  s          
+     5      0.172098  1 C  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-4.455926D-01
+              MO Center=  2.2D-01, -6.6D-01,  3.7D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.465773  6 Cl py                36      0.416366  6 Cl py         
+    28     -0.220109  6 Cl py                33     -0.208391  6 Cl pz         
+    37     -0.177574  6 Cl pz                 9      0.163273  1 C  pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.260431D-01
+              MO Center=  4.0D-01, -9.3D-01,  6.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.393927  6 Cl pz                31      0.389311  6 Cl px         
+    35      0.368174  6 Cl px                37     -0.369944  6 Cl pz         
+    32     -0.186185  6 Cl py                29      0.183725  6 Cl pz         
+    27     -0.181657  6 Cl px                36     -0.177112  6 Cl py         
+
+ Vector   15  Occ=2.000000D+00  E=-4.165722D-01
+              MO Center=  3.1D-01, -7.0D-01,  5.3D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.414738  6 Cl px                35      0.392012  6 Cl px         
+    33      0.306448  6 Cl pz                37      0.285295  6 Cl pz         
+    32      0.202692  6 Cl py                27     -0.193370  6 Cl px         
+    36      0.193122  6 Cl py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.458005D-01
+              MO Center=  2.5D-01,  2.5D+00,  1.5D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.617843  2 F  px                12      0.489411  2 F  px         
+    18     -0.170882  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.452828D-01
+              MO Center=  2.5D-01,  2.5D+00,  1.5D+00, r^2= 4.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.532876  2 F  py                13      0.421774  2 F  py         
+    18     -0.327204  2 F  pz                14     -0.259816  2 F  pz         
+    16     -0.152692  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.285090D-01
+              MO Center=  2.1D-01,  2.3D+00,  1.3D+00, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.485899  2 F  pz                14      0.393096  2 F  pz         
+    17      0.328928  2 F  py                20     -0.323022  3 H  s          
+     6      0.283939  1 C  s                 13      0.267375  2 F  py         
+     8      0.209629  1 C  py         
+
+ Vector   19  Occ=0.000000D+00  E= 1.222991D-01
+              MO Center= -1.5D-01,  1.9D-01, -3.2D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.563690  1 C  pz                 8     -0.510579  1 C  py         
+    36     -0.449065  6 Cl py                 7      0.408486  1 C  px         
+    37      0.364207  6 Cl pz                34     -0.313810  6 Cl s          
+     6      0.311411  1 C  s                  4     -0.240663  1 C  py         
+     5      0.235433  1 C  pz                32     -0.219153  6 Cl py         
+
+ Vector   20  Occ=0.000000D+00  E= 2.547197D-01
+              MO Center= -4.2D-01,  3.9D-01, -6.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.746454  1 C  s                 24     -1.193276  5 H  s          
+    22     -1.117454  4 H  s                  8     -0.332400  1 C  py         
+     9     -0.159415  1 C  pz         
+
+ Vector   21  Occ=0.000000D+00  E= 3.825097D-01
+              MO Center= -3.6D-01,  3.7D-01, -8.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      2.034500  4 H  s                 24     -1.941515  5 H  s          
+     7     -1.499002  1 C  px                 9      1.178295  1 C  pz         
+     3     -0.250275  1 C  px                 5      0.182698  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 4.259997D-01
+              MO Center= -1.1D-01,  1.3D+00, -1.1D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.044491  3 H  s                  6     -1.468596  1 C  s          
+     8     -0.947154  1 C  py                 9     -0.651346  1 C  pz         
+     7     -0.265847  1 C  px                15     -0.227548  2 F  s          
+    30     -0.228253  6 Cl s                 18      0.225679  2 F  pz         
+     4     -0.217740  1 C  py                34      0.180277  6 Cl s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.302033D-01
+              MO Center=  5.6D-01, -1.2D+00,  8.0D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.660736  6 Cl s                 34     -1.597236  6 Cl s          
+    32     -0.393276  6 Cl py                26     -0.382250  6 Cl s          
+    36      0.309061  6 Cl py                20      0.281870  3 H  s          
+    33      0.246948  6 Cl pz                 6     -0.211465  1 C  s          
+    31      0.209841  6 Cl px                37     -0.191866  6 Cl pz         
+
+ Vector   24  Occ=0.000000D+00  E= 8.100176D-01
+              MO Center=  2.5D-01, -6.2D-01,  3.9D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.763903  6 Cl pz                37     -0.700406  6 Cl pz         
+    32      0.641274  6 Cl py                36     -0.570293  6 Cl py         
+    31      0.427874  6 Cl px                35     -0.382742  6 Cl px         
+    19      0.246735  3 H  s                  5      0.233536  1 C  pz         
+     9     -0.230830  1 C  pz                29     -0.221521  6 Cl pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.408944D-01
+              MO Center=  4.2D-01, -9.6D-01,  6.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.010096  6 Cl px                35     -0.985433  6 Cl px         
+    37      0.702395  6 Cl pz                33     -0.686565  6 Cl pz         
+    24     -0.334123  5 H  s                 27     -0.288184  6 Cl px         
+    22      0.205792  4 H  s                 29      0.195904  6 Cl pz         
+    36     -0.188633  6 Cl py                32      0.164834  6 Cl py         
+
+ Vector   26  Occ=0.000000D+00  E= 8.797511D-01
+              MO Center=  1.2D-01, -3.4D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.175558  6 Cl py                34      0.999585  6 Cl s          
+    32     -0.889129  6 Cl py                 9     -0.708903  1 C  pz         
+    30     -0.703877  6 Cl s                 35     -0.509273  6 Cl px         
+     8      0.496063  1 C  py                37     -0.448554  6 Cl pz         
+     5      0.434603  1 C  pz                31      0.373417  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.271698D-01
+              MO Center= -2.0D-01, -4.1D-02, -3.9D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.071366  1 C  py                37     -0.757518  6 Cl pz         
+    34      0.720561  6 Cl s                  4     -0.554764  1 C  py         
+    33      0.523910  6 Cl pz                35     -0.520122  6 Cl px         
+    30     -0.515285  6 Cl s                 19     -0.456818  3 H  s          
+     7      0.410612  1 C  px                22     -0.374854  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.048825D+00
+              MO Center= -3.3D-01,  4.9D-01, -5.5D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8     -0.751245  1 C  py                 4      0.685538  1 C  py         
+     7      0.583481  1 C  px                 3     -0.527464  1 C  px         
+     6     -0.519249  1 C  s                  5     -0.455502  1 C  pz         
+    32     -0.413206  6 Cl py                36      0.371277  6 Cl py         
+    30     -0.313012  6 Cl s                 33      0.308245  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   0.39231273 y =   0.61968811 z =   1.13562389
+
+ moments of inertia (a.u.)
+ ------------------
+         672.149847542462          31.723853479854         -33.844914383699
+          31.723853479854         155.854788640873        -105.598396589210
+         -33.844914383699        -105.598396589210         565.731656969899
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.73   1.99  0.39  1.51  1.19  1.66
+    2 F    9     9.85   1.98  0.42  2.47  1.58  3.40
+    3 H    1     0.69   0.45  0.24
+    4 H    1     0.63   0.46  0.18
+    5 H    1     0.62   0.45  0.17
+    6 Cl  17    17.47   2.00  1.96  5.91  1.09  2.96  0.92  2.64
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -1.064547      0.000000     12.113814
+     1   0 1 0     -2.567640      0.000000     22.015883
+     1   0 0 1     -3.479789      0.000000     35.820500
+
+     2   2 0 0    -19.448838      0.000000     20.200878
+     2   1 1 0     -1.549266      0.000000     -8.554567
+     2   1 0 1     -2.652905      0.000000     30.321997
+     2   0 2 0    -41.047344      0.000000    274.986406
+     2   0 1 1    -11.106012      0.000000     70.240568
+     2   0 0 2    -26.620783      0.000000    108.747734
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.603373   1.013773  -1.170480   -0.030759  -0.014449  -0.075545
+   2 F       0.475729   4.754293   2.761632    0.001721   0.001477   0.007828
+   3 H      -0.166232   2.639846  -0.095919   -0.025151  -0.024247  -0.028222
+   4 H       0.818922   0.940851  -2.542988    0.018432   0.020949   0.045519
+   5 H      -2.283178   0.703849  -0.148169    0.049167   0.017927   0.051192
+   6 Cl      0.769587  -1.831761   1.222104   -0.013409  -0.001657  -0.000771
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     3
+ neb: final energy  -595.58697901123412     
+ neb: running bead                     4
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.58752463    0.99292374   -1.10557543     2.000
+     2    1.08528465    6.07218614    3.34542719     1.720
+     3   -0.26707661    2.75319305    0.09149087     1.300
+     4    0.76999630    0.96620038   -2.66907147     1.300
+     5   -2.64174880    0.68238584   -0.75984794     1.300
+     6    0.98628533   -2.63920013    1.49261813     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     23,     0 )       0
+    2 (     31,     0 )       0
+    3 (     15,     0 )       0
+    4 (     12,     0 )       0
+    5 (     16,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      125
+ molecular surface =    117.204 angstrom**2
+ molecular volume  =     71.482 angstrom**3
+ G(cav/disp)       =      1.446 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     429.3s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     429.3s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5784921266  1.23D-02  4.64D-03    429.3
+                 2     -595.5785044129  1.96D-04  1.09D-04    429.5
+                 3     -595.5785044214  2.89D-05  1.65D-05    429.7
+                 4     -595.5785044270  5.55D-06  4.20D-06    429.9
+                 5     -595.5785044195  1.28D-06  1.09D-06    430.1
+                 6     -595.5785044230  3.35D-07  2.89D-07    430.2
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5785044230
+ (electrostatic) solvation energy =       595.5785044230 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.578504423048
+      One-electron energy =   -978.454285020672
+      Two-electron energy =    307.310878273725
+ Nuclear repulsion energy =     69.233185409378
+             COSMO energy =      6.331716914521
+
+        Time for solution =      0.9s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0508
+    2  -25.7712
+    3  -11.3155
+    4  -10.4386
+    5   -7.9018
+    6   -7.9002
+    7   -7.9002
+    8   -1.2084
+    9   -1.0158
+   10   -0.9558
+   11   -0.6705
+   12   -0.5853
+   13   -0.4217
+   14   -0.4158
+   15   -0.4149
+   16   -0.3187
+   17   -0.3187
+   18   -0.3124
+   19    0.0379
+   20    0.2490
+   21    0.3069
+   22    0.3390
+   23    0.7148
+   24    0.7945
+   25    0.8145
+   26    0.8756
+   27    0.9364
+   28    0.9998
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.208407D+00
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.840050  2 F  s                 10     -0.254253  2 F  s          
+    11      0.226367  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.015797D+00
+              MO Center=  3.0D-01, -8.8D-01,  4.4D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.500186  6 Cl s                 34      0.454143  6 Cl s          
+    26     -0.404332  6 Cl s                  6      0.306167  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.558267D-01
+              MO Center= -1.3D-01,  1.6D-01, -2.5D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.550009  1 C  s                 34     -0.296937  6 Cl s          
+    30     -0.284083  6 Cl s                 26      0.237880  6 Cl s          
+     2      0.203455  1 C  s                  1     -0.184869  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.704598D-01
+              MO Center= -3.2D-01,  4.9D-01, -7.4D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.345512  1 C  px                 7      0.283290  1 C  px         
+    21      0.238775  4 H  s                  5     -0.232082  1 C  pz         
+    23     -0.203066  5 H  s                  9     -0.188691  1 C  pz         
+
+ Vector   12  Occ=2.000000D+00  E=-5.853224D-01
+              MO Center= -3.4D-01,  7.2D-01, -4.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.294648  1 C  py                19      0.252590  3 H  s          
+     8      0.244700  1 C  py                 5      0.239327  1 C  pz         
+    20      0.202543  3 H  s                  9      0.193914  1 C  pz         
+     3      0.164604  1 C  px                23     -0.150024  5 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-4.217413D-01
+              MO Center=  3.9D-01, -1.1D+00,  5.7D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.441877  6 Cl py                36      0.428881  6 Cl py         
+    33     -0.219356  6 Cl pz                37     -0.212874  6 Cl pz         
+    28     -0.210203  6 Cl py         
+
+ Vector   14  Occ=2.000000D+00  E=-4.157601D-01
+              MO Center=  5.2D-01, -1.4D+00,  7.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.476553  6 Cl px                35      0.455291  6 Cl px         
+    33     -0.331489  6 Cl pz                37     -0.316425  6 Cl pz         
+    27     -0.223284  6 Cl px                29      0.155313  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.149074D-01
+              MO Center=  5.1D-01, -1.4D+00,  7.8D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.394773  6 Cl pz                37      0.377480  6 Cl pz         
+    32      0.303682  6 Cl py                31      0.294983  6 Cl px         
+    36      0.288500  6 Cl py                35      0.282113  6 Cl px         
+    29     -0.185179  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.187334D-01
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 4.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.618686  2 F  px                12      0.483397  2 F  px         
+    18     -0.150375  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.186645D-01
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.461628  2 F  py                18     -0.455956  2 F  pz         
+    13      0.360716  2 F  py                14     -0.356243  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.124250D-01
+              MO Center=  5.6D-01,  3.2D+00,  1.7D+00, r^2= 6.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.431397  2 F  py                18      0.429709  2 F  pz         
+    13      0.335085  2 F  py                14      0.333614  2 F  pz         
+    20     -0.236364  3 H  s                 16      0.192736  2 F  px         
+     6      0.173903  1 C  s          
+
+ Vector   19  Occ=0.000000D+00  E= 3.793663D-02
+              MO Center= -1.2D-01,  1.2D-01, -2.8D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.495174  1 C  py                 9     -0.416960  1 C  pz         
+     6     -0.325580  1 C  s                 36      0.303859  6 Cl py         
+     4      0.284443  1 C  py                 7     -0.269933  1 C  px         
+     5     -0.237848  1 C  pz                32      0.210458  6 Cl py         
+    37     -0.210433  6 Cl pz                 3     -0.153679  1 C  px         
+
+ Vector   20  Occ=0.000000D+00  E= 2.489996D-01
+              MO Center= -5.6D-01,  4.5D-01, -8.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.714567  1 C  s                 24     -1.215972  5 H  s          
+    22     -1.110445  4 H  s                  9     -0.390162  1 C  pz         
+     7     -0.283852  1 C  px                20     -0.185367  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.068763D-01
+              MO Center= -1.6D-01,  1.3D+00, -1.9D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.752078  3 H  s                  6     -0.951773  1 C  s          
+     8     -0.867880  1 C  py                 9     -0.532310  1 C  pz         
+     7     -0.354438  1 C  px                24     -0.262941  5 H  s          
+     4     -0.237178  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 3.390068D-01
+              MO Center= -4.2D-01,  4.4D-01, -1.0D+00, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.703878  4 H  s                 24     -1.522066  5 H  s          
+     7     -1.310096  1 C  px                 9      0.868398  1 C  pz         
+     3     -0.275239  1 C  px                20     -0.255503  3 H  s          
+     5      0.179627  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.148130D-01
+              MO Center=  5.7D-01, -1.6D+00,  8.5D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.755785  6 Cl s                 34     -1.641965  6 Cl s          
+    26     -0.412382  6 Cl s                 32     -0.249922  6 Cl py         
+    36      0.216787  6 Cl py                 4     -0.170661  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 7.944733D-01
+              MO Center=  2.2D-01, -7.5D-01,  3.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.762624  6 Cl pz                37     -0.688902  6 Cl pz         
+    32      0.521204  6 Cl py                36     -0.461491  6 Cl py         
+     9     -0.405124  1 C  pz                31      0.368344  6 Cl px         
+     5      0.339795  1 C  pz                35     -0.333000  6 Cl px         
+     8     -0.308134  1 C  py                19      0.273433  3 H  s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.144694D-01
+              MO Center=  4.5D-01, -1.2D+00,  6.4D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.007647  6 Cl px                35     -0.925551  6 Cl px         
+    33     -0.562455  6 Cl pz                37      0.522544  6 Cl pz         
+     7     -0.473848  1 C  px                27     -0.292278  6 Cl px         
+     9      0.285821  1 C  pz                21      0.206727  4 H  s          
+    24     -0.195831  5 H  s                  3      0.187718  1 C  px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.756277D-01
+              MO Center=  1.9D-01, -7.4D-01,  2.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -1.074959  6 Cl py                32      1.017362  6 Cl py         
+     9      0.472821  1 C  pz                34     -0.396340  6 Cl s          
+    21      0.379868  4 H  s                 23      0.351433  5 H  s          
+    30      0.335573  6 Cl s                 28     -0.288109  6 Cl py         
+    35      0.266878  6 Cl px                 5     -0.251475  1 C  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.363665D-01
+              MO Center=  2.5D-02, -4.0D-01, -8.1D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -0.743465  6 Cl pz                 8      0.692173  1 C  py         
+    33      0.693148  6 Cl pz                 9      0.533080  1 C  pz         
+    35     -0.498087  6 Cl px                 5     -0.485385  1 C  pz         
+    31      0.461353  6 Cl px                 7      0.437855  1 C  px         
+    19     -0.399987  3 H  s                  3     -0.362976  1 C  px         
+
+ Vector   28  Occ=0.000000D+00  E= 9.997859D-01
+              MO Center= -2.4D-01,  5.3D-01, -5.6D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.965159  1 C  py                 4     -0.801660  1 C  py         
+     9     -0.627164  1 C  pz                 5      0.538925  1 C  pz         
+     7      0.416328  1 C  px                21     -0.328467  4 H  s          
+    32      0.325476  6 Cl py                 6      0.322264  1 C  s          
+    19     -0.309767  3 H  s                 34      0.263073  6 Cl s          
+
+
+ center of mass
+ --------------
+ x =   0.66533689 y =   0.57142951 z =   1.43675044
+
+ moments of inertia (a.u.)
+ ------------------
+        1112.980956394126           0.861933887019         -62.229525016905
+           0.861933887019         208.256757413321        -175.498893753928
+         -62.229525016905        -175.498893753928         980.120457438873
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.41   1.99  0.41  1.38  1.16  1.47
+    2 F    9     9.95   1.98  0.41  2.48  1.60  3.47
+    3 H    1     0.71   0.43  0.27
+    4 H    1     0.64   0.45  0.20
+    5 H    1     0.64   0.44  0.21
+    6 Cl  17    17.65   2.00  1.96  5.91  1.08  2.92  0.95  2.83
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -2.128007      0.000000     20.870436
+     1   0 1 0     -3.269105      0.000000     20.142595
+     1   0 0 1     -4.901186      0.000000     45.512472
+
+     2   2 0 0    -20.163327      0.000000     36.851656
+     2   1 1 0     -5.270492      0.000000      9.765142
+     2   1 0 1     -4.567637      0.000000     61.528206
+     2   0 2 0    -58.246751      0.000000    465.149066
+     2   0 1 1    -17.986697      0.000000    106.426117
+     2   0 0 2    -30.620779      0.000000    153.644863
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.587525   0.992924  -1.105575    0.002859  -0.052374  -0.054583
+   2 F       1.085285   6.072186   3.345427    0.004823   0.010241   0.011191
+   3 H      -0.267077   2.753193   0.091491   -0.017124   0.031385   0.000240
+   4 H       0.769996   0.966200  -2.669071    0.023870   0.023443  -0.006688
+   5 H      -2.641749   0.682386  -0.759848   -0.027411   0.022855   0.026896
+   6 Cl      0.986285  -2.639200   1.492618    0.012982  -0.035550   0.022945
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     4
+ neb: final energy  -595.57850442304823     
+ neb: running bead                     5
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.54989149    0.94549871   -1.05116300     2.000
+     2    1.04488140    7.50470963    3.50749391     1.720
+     3   -0.03435578    2.95067709    0.39591923     1.300
+     4    0.75063037    0.97870411   -2.68453348     1.300
+     5   -2.67970514    0.37821377   -1.91130410     1.300
+     6    1.00757603   -3.08141859    1.48559415     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     21,     0 )       0
+    2 (     32,     0 )       0
+    3 (     17,     0 )       0
+    4 (     14,     0 )       0
+    5 (     17,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      129
+ molecular surface =    127.978 angstrom**2
+ molecular volume  =     77.201 angstrom**3
+ G(cav/disp)       =      1.500 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     430.4s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     430.4s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5157699770  1.09D-02  3.47D-03    430.4
+                 2     -595.5157813435  6.05D-04  4.36D-04    430.6
+                 3     -595.5157815066  1.66D-04  1.28D-04    430.8
+                 4     -595.5157815191  4.77D-05  3.71D-05    431.1
+                 5     -595.5157815195  1.38D-05  1.07D-05    431.2
+                 6     -595.5157815198  3.98D-06  3.10D-06    431.4
+                 7     -595.5157815176  1.15D-06  9.04D-07    431.6
+                 8     -595.5157815156  3.32D-07  2.53D-07    431.7
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5157815156
+ (electrostatic) solvation energy =       595.5157815156 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.515781515608
+      One-electron energy =   -962.901478137578
+      Two-electron energy =    299.706224950013
+ Nuclear repulsion energy =     61.728929664987
+             COSMO energy =      5.950542006971
+
+        Time for solution =      1.3s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0460
+    2  -25.7525
+    3  -11.3532
+    4  -10.4335
+    5   -7.8967
+    6   -7.8953
+    7   -7.8953
+    8   -1.1975
+    9   -1.0017
+   10   -0.9360
+   11   -0.5984
+   12   -0.5839
+   13   -0.4132
+   14   -0.4117
+   15   -0.4113
+   16   -0.3067
+   17   -0.3067
+   18   -0.3049
+   19    0.0100
+   20    0.1925
+   21    0.2653
+   22    0.2963
+   23    0.7116
+   24    0.8000
+   25    0.8173
+   26    0.8859
+   27    0.9353
+   28    1.0065
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.197481D+00
+              MO Center=  5.5D-01,  4.0D+00,  1.9D+00, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.842691  2 F  s                 10     -0.254355  2 F  s          
+    11      0.224811  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.001718D+00
+              MO Center=  4.5D-01, -1.4D+00,  6.3D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.545688  6 Cl s                 34      0.509334  6 Cl s          
+    26     -0.444040  6 Cl s                  6      0.194957  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.359880D-01
+              MO Center= -1.7D-01,  3.5D-01, -6.1D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.608405  1 C  s                  2      0.216724  1 C  s          
+     1     -0.199793  1 C  s                 34     -0.191284  6 Cl s          
+    30     -0.179606  6 Cl s                 21      0.161613  4 H  s          
+    26      0.151467  6 Cl s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.983814D-01
+              MO Center= -5.1D-01,  4.1D-01, -7.9D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.387970  1 C  px                 7      0.322970  1 C  px         
+    23     -0.221736  5 H  s                 21      0.204366  4 H  s          
+    24     -0.193154  5 H  s                 22      0.157105  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.838865D-01
+              MO Center= -1.9D-01,  8.3D-01, -3.4D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.323669  1 C  pz                 9      0.286736  1 C  pz         
+    19      0.229045  3 H  s                  4      0.219774  1 C  py         
+    20      0.218357  3 H  s                  8      0.209857  1 C  py         
+
+ Vector   13  Occ=2.000000D+00  E=-4.132116D-01
+              MO Center=  4.3D-01, -1.4D+00,  6.3D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.423375  6 Cl pz                37      0.414961  6 Cl pz         
+    32     -0.298154  6 Cl py                36     -0.298613  6 Cl py         
+    29     -0.200505  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.117183D-01
+              MO Center=  5.3D-01, -1.6D+00,  7.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.561609  6 Cl px                35      0.540967  6 Cl px         
+    27     -0.263698  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-4.112953D-01
+              MO Center=  5.1D-01, -1.6D+00,  7.5D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.422995  6 Cl py                36      0.410884  6 Cl py         
+    33      0.370218  6 Cl pz                37      0.353188  6 Cl pz         
+    28     -0.199547  6 Cl py                29     -0.173007  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.066970D-01
+              MO Center=  5.5D-01,  4.0D+00,  1.9D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.599060  2 F  px                12      0.464108  2 F  px         
+    17     -0.218484  2 F  py                13     -0.169319  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.066789D-01
+              MO Center=  5.5D-01,  4.0D+00,  1.9D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.533938  2 F  pz                14      0.413644  2 F  pz         
+    17     -0.296384  2 F  py                13     -0.229681  2 F  py         
+    16     -0.226564  2 F  px                12     -0.175547  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.049206D-01
+              MO Center=  5.5D-01,  4.0D+00,  1.8D+00, r^2= 5.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.535809  2 F  py                13      0.413573  2 F  py         
+    18      0.347555  2 F  pz                14      0.268169  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 9.978145D-03
+              MO Center= -1.3D-01,  7.3D-02, -2.6D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.488442  1 C  py                 6     -0.425235  1 C  s          
+     9     -0.348625  1 C  pz                 4      0.302920  1 C  py         
+    36      0.269130  6 Cl py                 5     -0.219895  1 C  pz         
+    32      0.205956  6 Cl py                 7     -0.168074  1 C  px         
+    37     -0.166006  6 Cl pz         
+
+ Vector   20  Occ=0.000000D+00  E= 1.924917D-01
+              MO Center= -4.4D-01,  1.0D+00, -2.7D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.210193  1 C  s                 20     -1.058753  3 H  s          
+    24     -0.762305  5 H  s                  8      0.487795  1 C  py         
+     7     -0.280641  1 C  px                22     -0.226674  4 H  s          
+     4      0.187027  1 C  py         
+
+ Vector   21  Occ=0.000000D+00  E= 2.652963D-01
+              MO Center= -8.8D-01,  6.0D-01, -6.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.339018  5 H  s                 20     -0.878080  3 H  s          
+     7      0.747640  1 C  px                 9      0.615579  1 C  pz         
+     8      0.568378  1 C  py                 6     -0.397207  1 C  s          
+     3      0.232552  1 C  px                 5      0.188270  1 C  pz         
+     4      0.181902  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 2.963255D-01
+              MO Center=  3.4D-01,  5.1D-01, -1.4D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.901817  4 H  s                  6     -1.072647  1 C  s          
+     9      0.823448  1 C  pz                 7     -0.780990  1 C  px         
+     5      0.203473  1 C  pz                 3     -0.201185  1 C  px         
+    24     -0.191388  5 H  s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.115877D-01
+              MO Center=  5.8D-01, -1.7D+00,  8.4D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.766963  6 Cl s                 34     -1.641745  6 Cl s          
+    26     -0.417376  6 Cl s                 32     -0.202125  6 Cl py         
+    36      0.186968  6 Cl py                 4     -0.182372  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.000435D-01
+              MO Center=  2.8D-01, -1.0D+00,  4.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.803440  6 Cl px                35     -0.728843  6 Cl px         
+    33     -0.652839  6 Cl pz                37      0.594159  6 Cl pz         
+     7     -0.449731  1 C  px                 9      0.402542  1 C  pz         
+     3      0.327485  1 C  px                21      0.316091  4 H  s          
+     5     -0.273477  1 C  pz                27     -0.234042  6 Cl px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.172828D-01
+              MO Center=  4.6D-01, -1.4D+00,  6.5D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.724149  6 Cl pz                37     -0.674526  6 Cl pz         
+    32      0.666625  6 Cl py                31      0.637379  6 Cl px         
+    36     -0.617662  6 Cl py                35     -0.593719  6 Cl px         
+     9     -0.219682  1 C  pz                29     -0.209685  6 Cl pz         
+    28     -0.193115  6 Cl py                27     -0.184548  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.858647D-01
+              MO Center=  4.0D-01, -1.3D+00,  5.6D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.966256  6 Cl py                36     -0.944225  6 Cl py         
+    33     -0.527082  6 Cl pz                37      0.511471  6 Cl pz         
+    31     -0.393026  6 Cl px                35      0.384984  6 Cl px         
+    28     -0.276975  6 Cl py                34     -0.253020  6 Cl s          
+    30      0.251636  6 Cl s                  4     -0.208302  1 C  py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.353401D-01
+              MO Center= -1.4D-01, -1.2D-01, -3.1D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.868816  1 C  px                 9     -0.855351  1 C  pz         
+    35     -0.546742  6 Cl px                 5      0.539702  1 C  pz         
+     3     -0.523786  1 C  px                31      0.506691  6 Cl px         
+    37      0.464864  6 Cl pz                21     -0.461273  4 H  s          
+    33     -0.447783  6 Cl pz                 6      0.247055  1 C  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.006527D+00
+              MO Center= -3.6D-01,  7.2D-01, -6.5D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.733171  1 C  pz                 4      0.630429  1 C  py         
+     7      0.626548  1 C  px                 8     -0.618802  1 C  py         
+     3     -0.526636  1 C  px                 5     -0.507386  1 C  pz         
+    34     -0.500471  6 Cl s                 23      0.410947  5 H  s          
+    30      0.378512  6 Cl s                 36     -0.313972  6 Cl py         
+
+
+ center of mass
+ --------------
+ x =   0.67411029 y =   0.73214331 z =   1.47468450
+
+ moments of inertia (a.u.)
+ ------------------
+        1570.899411301732           0.265771356740         -63.440482141023
+           0.265771356740         221.558577465559        -251.397912030173
+         -63.440482141023        -251.397912030173        1421.993352916433
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.34   1.99  0.39  1.27  1.21  1.47
+    2 F    9     9.99   1.98  0.41  2.48  1.61  3.51
+    3 H    1     0.66   0.33  0.33
+    4 H    1     0.66   0.45  0.21
+    5 H    1     0.66   0.37  0.29
+    6 Cl  17    17.69   2.00  1.96  5.91  1.08  2.91  0.95  2.88
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -2.152886      0.000000     21.269946
+     1   0 1 0     -4.370607      0.000000     25.138858
+     1   0 0 1     -5.425055      0.000000     46.315649
+
+     2   2 0 0    -20.562808      0.000000     36.644285
+     2   1 1 0     -5.785109      0.000000     14.293045
+     2   1 0 1     -3.561848      0.000000     64.991861
+     2   0 2 0    -79.808096      0.000000    683.474597
+     2   0 1 1    -23.641122      0.000000    150.937718
+     2   0 0 2    -31.547896      0.000000    165.887669
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.549891   0.945499  -1.051163    0.026433  -0.058585   0.011569
+   2 F       1.044881   7.504710   3.507494    0.001189   0.005593   0.003978
+   3 H      -0.034356   2.950677   0.395919    0.024634   0.082248   0.036164
+   4 H       0.750630   0.978704  -2.684533    0.000729   0.016862  -0.024331
+   5 H      -2.679705   0.378214  -1.911304   -0.067000  -0.010296  -0.050084
+   6 Cl      1.007576  -3.081419   1.485594    0.014015  -0.035824   0.022704
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     5
+ neb: final energy  -595.51578151560761     
+ neb: running bead                     6
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.63338940    0.91437781   -1.18646914     2.000
+     2    1.59378473    8.64109632    4.15228333     1.720
+     3    0.20770748    3.35837706    0.59729729     1.300
+     4    0.76444680    0.99518936   -2.71190379     1.300
+     5   -3.03296674   -0.03779796   -2.31962612     1.300
+     6    1.54062346   -4.06594836    1.75271611     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     22,     0 )       0
+    4 (     12,     0 )       0
+    5 (     20,     0 )       0
+    6 (     30,     0 )       0
+ number of -cosmo- surface points =      142
+ molecular surface =    142.356 angstrom**2
+ molecular volume  =     85.665 angstrom**3
+ G(cav/disp)       =      1.572 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     431.9s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     431.9s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.3707543840  2.78D-02  1.32D-02    431.9
+                 2     -595.3708994164  2.70D-03  1.57D-03    432.1
+                 3     -595.3709010233  4.29D-04  2.32D-04    432.3
+                 4     -595.3709010785  8.70D-05  5.73D-05    432.5
+                 5     -595.3709010745  2.26D-05  1.67D-05    432.7
+                 6     -595.3709010849  6.61D-06  5.01D-06    432.9
+                 7     -595.3709010747  2.02D-06  1.50D-06    433.1
+                 8     -595.3709010700  6.29D-07  4.46D-07    433.2
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.3709010700
+ (electrostatic) solvation energy =       595.3709010700 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.370901070032
+      One-electron energy =   -943.300792476343
+      Two-electron energy =    290.372944282858
+ Nuclear repulsion energy =     51.617775573536
+             COSMO energy =      5.939171549918
+
+        Time for solution =      1.3s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9930
+    2  -25.7445
+    3  -11.3990
+    4  -10.3816
+    5   -7.8446
+    6   -7.8443
+    7   -7.8442
+    8   -1.1922
+    9   -0.9562
+   10   -0.9329
+   11   -0.5842
+   12   -0.5329
+   13   -0.3766
+   14   -0.3750
+   15   -0.3731
+   16   -0.3011
+   17   -0.3011
+   18   -0.3008
+   19   -0.0301
+   20    0.0686
+   21    0.1741
+   22    0.2832
+   23    0.7117
+   24    0.8250
+   25    0.8344
+   26    0.8566
+   27    0.9024
+   28    0.9911
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.192213D+00
+              MO Center=  8.4D-01,  4.6D+00,  2.2D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843324  2 F  s                 10     -0.254356  2 F  s          
+    11      0.224317  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.562007D-01
+              MO Center=  7.5D-01, -2.0D+00,  8.1D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.541232  6 Cl s                 34      0.539445  6 Cl s          
+    26     -0.450362  6 Cl s                  6      0.161508  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.329044D-01
+              MO Center= -9.4D-02,  3.3D-01, -7.8D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.608544  1 C  s                  2      0.227377  1 C  s          
+     1     -0.201943  1 C  s                 21      0.195067  4 H  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.841913D-01
+              MO Center= -5.8D-01,  4.0D-01, -7.8D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.355246  1 C  px                 7      0.304840  1 C  px         
+     6     -0.252917  1 C  s                 21      0.220364  4 H  s          
+     5     -0.193569  1 C  pz                24     -0.190435  5 H  s          
+    22      0.176295  4 H  s                 23     -0.163736  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.329460D-01
+              MO Center= -3.0D-01,  8.2D-01, -3.9D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.298688  1 C  pz                 5      0.280105  1 C  pz         
+     8      0.247977  1 C  py                20      0.242351  3 H  s          
+     4      0.212476  1 C  py                19      0.185781  3 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-3.766208D-01
+              MO Center=  8.1D-01, -2.1D+00,  9.3D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.510218  6 Cl px                31      0.495079  6 Cl px         
+    27     -0.235691  6 Cl px                36      0.202565  6 Cl py         
+    32      0.194621  6 Cl py                37     -0.176189  6 Cl pz         
+    33     -0.169741  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-3.749560D-01
+              MO Center=  8.1D-01, -2.1D+00,  9.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.545981  6 Cl pz                33      0.529126  6 Cl pz         
+    29     -0.252031  6 Cl pz                35      0.159416  6 Cl px         
+    31      0.152890  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.731106D-01
+              MO Center=  7.8D-01, -2.1D+00,  8.8D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.527016  6 Cl py                32      0.505119  6 Cl py         
+    28     -0.241304  6 Cl py                35     -0.212393  6 Cl px         
+    31     -0.203267  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.011462D-01
+              MO Center=  8.4D-01,  4.6D+00,  2.2D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.497373  2 F  px                12      0.384201  2 F  px         
+    17     -0.313531  2 F  py                18      0.282196  2 F  pz         
+    13     -0.242194  2 F  py                14      0.217983  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.011443D-01
+              MO Center=  8.4D-01,  4.6D+00,  2.2D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.471846  2 F  pz                16     -0.399068  2 F  px         
+    14      0.364482  2 F  pz                12     -0.308266  2 F  px         
+    17     -0.208377  2 F  py                13     -0.160966  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.008234D-01
+              MO Center=  8.4D-01,  4.6D+00,  2.2D+00, r^2= 4.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.532375  2 F  py                13      0.410998  2 F  py         
+    18      0.350668  2 F  pz                14      0.270712  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-3.006772D-02
+              MO Center= -2.9D-01,  4.1D-01, -4.2D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8     -0.412780  1 C  py                 6      0.406523  1 C  s          
+     9      0.337491  1 C  pz                20     -0.304333  3 H  s          
+     4     -0.268183  1 C  py                24     -0.234893  5 H  s          
+     5      0.231752  1 C  pz                 7      0.152111  1 C  px         
+
+ Vector   20  Occ=0.000000D+00  E= 6.855000D-02
+              MO Center= -3.7D-01,  1.0D+00, -3.0D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.730919  3 H  s                  6     -0.607110  1 C  s          
+    24      0.462858  5 H  s                  8     -0.459579  1 C  py         
+     4     -0.250838  1 C  py                 7      0.246068  1 C  px         
+    19      0.190780  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 1.741045D-01
+              MO Center= -9.5D-01,  4.3D-01, -8.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.021588  5 H  s                 20     -0.578639  3 H  s          
+     7      0.555871  1 C  px                 9      0.460889  1 C  pz         
+     8      0.421233  1 C  py                 6     -0.332654  1 C  s          
+     3      0.252194  1 C  px                 5      0.198810  1 C  pz         
+     4      0.196900  1 C  py                23      0.159481  5 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 2.831692D-01
+              MO Center=  3.9D-01,  5.2D-01, -1.4D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.931629  4 H  s                  6     -1.217167  1 C  s          
+     9      0.766648  1 C  pz                 7     -0.760852  1 C  px         
+     3     -0.210754  1 C  px                 5      0.194544  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.116762D-01
+              MO Center=  6.7D-01, -1.8D+00,  6.9D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.719588  6 Cl s                 34     -1.577840  6 Cl s          
+    26     -0.412627  6 Cl s                  4     -0.291657  1 C  py         
+     5      0.184247  1 C  pz                 8      0.160725  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.249991D-01
+              MO Center=  5.9D-01, -1.7D+00,  6.7D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.769090  6 Cl py                36     -0.678278  6 Cl py         
+    33     -0.632357  6 Cl pz                37      0.562427  6 Cl pz         
+    30     -0.494521  6 Cl s                 34      0.477166  6 Cl s          
+     4     -0.411146  1 C  py                 7     -0.329332  1 C  px         
+     8      0.283860  1 C  py                 3      0.277850  1 C  px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.343913D-01
+              MO Center=  3.5D-01, -1.1D+00,  3.2D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.770646  6 Cl px                35     -0.701649  6 Cl px         
+     9      0.647860  1 C  pz                 7     -0.505604  1 C  px         
+    33     -0.479900  6 Cl pz                 5     -0.468493  1 C  pz         
+    37      0.444167  6 Cl pz                21      0.346203  4 H  s          
+     3      0.288980  1 C  px                32     -0.280787  6 Cl py         
+
+ Vector   26  Occ=0.000000D+00  E= 8.565757D-01
+              MO Center=  7.8D-01, -2.0D+00,  8.7D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.736983  6 Cl px                32      0.706695  6 Cl py         
+    35     -0.686329  6 Cl px                33      0.665631  6 Cl pz         
+    36     -0.657258  6 Cl py                37     -0.619739  6 Cl pz         
+    27     -0.213675  6 Cl px                28     -0.204944  6 Cl py         
+    29     -0.192984  6 Cl pz                 9     -0.176329  1 C  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.023799D-01
+              MO Center=  9.1D-02, -6.3D-01,  9.2D-02, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.817451  1 C  pz                 7     -0.711254  1 C  px         
+    33      0.580833  6 Cl pz                31     -0.555650  6 Cl px         
+    37     -0.556643  6 Cl pz                35      0.536138  6 Cl px         
+     5     -0.513526  1 C  pz                21      0.443014  4 H  s          
+     3      0.417176  1 C  px                 6     -0.255316  1 C  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.910776D-01
+              MO Center= -3.8D-01,  6.3D-01, -4.6D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20     -0.918814  3 H  s                 24      0.895240  5 H  s          
+     7      0.878379  1 C  px                 8      0.856690  1 C  py         
+     9      0.640336  1 C  pz                 4     -0.591552  1 C  py         
+     3     -0.568354  1 C  px                19      0.469530  3 H  s          
+     5     -0.448848  1 C  pz                23     -0.375557  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   1.07950133 y =   0.54076166 z =   1.76068082
+
+ moments of inertia (a.u.)
+ ------------------
+        2250.111437633455           3.039495035973        -103.170357781995
+           3.039495035973         316.779716416052        -353.148833908944
+        -103.170357781995        -353.148833908944        2064.489855978076
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.25   1.99  0.41  1.14  1.28  1.43
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.51
+    3 H    1     0.57   0.21  0.36
+    4 H    1     0.66   0.46  0.19
+    5 H    1     0.60   0.26  0.34
+    6 Cl  17    17.93   2.00  1.96  5.91  1.05  2.92  0.99  3.10
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -3.628877      0.000000     34.673513
+     1   0 1 0     -3.502952      0.000000     18.450780
+     1   0 0 1     -7.028452      0.000000     55.613677
+
+     2   2 0 0    -22.641043      0.000000     75.444700
+     2   1 1 0     -7.396897      0.000000     15.556830
+     2   1 0 1     -6.771289      0.000000    115.060584
+     2   0 2 0   -105.667919      0.000000    970.346872
+     2   0 1 1    -29.380019      0.000000    194.658300
+     2   0 0 2    -37.134166      0.000000    228.935452
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.633389   0.914378  -1.186469    0.105698   0.009428  -0.086595
+   2 F       1.593785   8.641096   4.152283    0.000242   0.000883   0.000590
+   3 H       0.207707   3.358377   0.597297    0.032113   0.084044   0.040971
+   4 H       0.764447   0.995189  -2.711904   -0.059051  -0.060943   0.056645
+   5 H      -3.032967  -0.037798  -2.319626   -0.081089  -0.024581  -0.055439
+   6 Cl      1.540623  -4.065948   1.752716    0.002087  -0.008832   0.043827
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     6
+ neb: final energy  -595.37090107003189     
+ neb: running bead                     7
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.60660216    0.83311204   -1.23585535     2.000
+     2    1.93506887    9.86370882    4.93103984     1.720
+     3    0.35620523    3.74438397    0.91913738     1.300
+     4    0.76346792    0.98245634   -2.72571056     1.300
+     5   -3.34209532   -0.06796902   -2.80771212     1.300
+     6    2.00495832   -4.98444388    2.45553308     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     27,     0 )       0
+    2 (     32,     0 )       0
+    3 (     23,     0 )       0
+    4 (     12,     0 )       0
+    5 (     22,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      148
+ molecular surface =    153.054 angstrom**2
+ molecular volume  =     91.802 angstrom**3
+ G(cav/disp)       =      1.625 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     433.4s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     433.4s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.2600046745  8.01D-03  3.16D-03    433.4
+                 2     -595.2600126157  2.00D-04  1.54D-04    433.6
+                 3     -595.2600126350  8.31D-05  6.61D-05    433.9
+                 4     -595.2600126360  3.83D-05  3.01D-05    434.2
+                 5     -595.2600126292  1.78D-05  1.39D-05    434.4
+                 6     -595.2600126362  8.30D-06  6.48D-06    434.6
+                 7     -595.2600126500  3.85D-06  3.01D-06    434.8
+                 8     -595.2600126276  1.79D-06  1.42D-06    434.9
+                 9     -595.2600126316  8.37D-07  6.68D-07    435.0
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.2600126316
+ (electrostatic) solvation energy =       595.2600126316 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.260012631604
+      One-electron energy =   -929.171712405463
+      Two-electron energy =    283.540693171321
+ Nuclear repulsion energy =     44.342122248424
+             COSMO energy =      6.028884354114
+
+        Time for solution =      1.6s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9798
+    2  -25.7448
+    3  -11.3855
+    4  -10.3692
+    5   -7.8321
+    6   -7.8321
+    7   -7.8321
+    8   -1.1929
+    9   -0.9472
+   10   -0.9127
+   11   -0.5437
+   12   -0.4608
+   13   -0.3694
+   14   -0.3692
+   15   -0.3684
+   16   -0.3018
+   17   -0.3018
+   18   -0.3017
+   19   -0.0561
+   20    0.0371
+   21    0.1076
+   22    0.3027
+   23    0.7241
+   24    0.8324
+   25    0.8591
+   26    0.8653
+   27    0.8878
+   28    0.9774
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.192866D+00
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843397  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224245  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.472209D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 8.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.564094  6 Cl s                 30      0.554883  6 Cl s          
+    26     -0.465108  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.126526D-01
+              MO Center= -8.5D-02,  4.7D-01, -9.6D-01, r^2= 8.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.611600  1 C  s                  2      0.238128  1 C  s          
+    21      0.222755  4 H  s                  1     -0.206300  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.436556D-01
+              MO Center= -5.6D-01,  4.3D-01, -7.2D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.368466  1 C  s                  3     -0.323040  1 C  px         
+     7     -0.279494  1 C  px                 5      0.240379  1 C  pz         
+    21     -0.218812  4 H  s                 24      0.188869  5 H  s          
+     9      0.184976  1 C  pz                22     -0.180942  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-4.607617D-01
+              MO Center= -4.2D-01,  7.4D-01, -5.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.302067  1 C  pz                20      0.267001  3 H  s          
+     5      0.254831  1 C  pz                 8      0.227561  1 C  py         
+    24     -0.222653  5 H  s                  7      0.196164  1 C  px         
+     4      0.178093  1 C  py                19      0.156183  3 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-3.693667D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.430165  6 Cl pz                33      0.408527  6 Cl pz         
+    35     -0.390919  6 Cl px                31     -0.371865  6 Cl px         
+    29     -0.195410  6 Cl pz                27      0.177808  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-3.692323D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.352087  6 Cl py                32      0.334930  6 Cl py         
+    35      0.330997  6 Cl px                37      0.323813  6 Cl pz         
+    31      0.314817  6 Cl px                33      0.307984  6 Cl pz         
+    28     -0.160148  6 Cl py                27     -0.150536  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.684421D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.461596  6 Cl py                32      0.437329  6 Cl py         
+    35     -0.275550  6 Cl px                31     -0.261531  6 Cl px         
+    37     -0.220485  6 Cl pz                28     -0.209306  6 Cl py         
+    33     -0.208296  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.017530D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.415975  2 F  pz                16      0.385776  2 F  px         
+    14      0.321192  2 F  pz                17     -0.321873  2 F  py         
+    12      0.297875  2 F  px                13     -0.248535  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.017527D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.515182  2 F  px                12      0.397795  2 F  px         
+    18     -0.379256  2 F  pz                14     -0.292841  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.017336D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.552844  2 F  py                13      0.426853  2 F  py         
+    18      0.329525  2 F  pz                14      0.254426  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-5.606426D-02
+              MO Center= -3.5D-01,  9.1D-01, -2.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.525948  3 H  s                  6     -0.442525  1 C  s          
+    24      0.362106  5 H  s                  9     -0.249033  1 C  pz         
+     8      0.234317  1 C  py                19      0.204411  3 H  s          
+     5     -0.197496  1 C  pz                 4      0.151231  1 C  py         
+
+ Vector   20  Occ=0.000000D+00  E= 3.705830D-02
+              MO Center= -2.7D-01,  7.7D-01, -4.4D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.599534  1 C  py                20     -0.465311  3 H  s          
+     4      0.358360  1 C  py                 7     -0.242147  1 C  px         
+     6      0.209782  1 C  s                 24     -0.207821  5 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 1.076495D-01
+              MO Center= -9.9D-01,  3.8D-01, -9.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.818144  5 H  s                  7      0.475385  1 C  px         
+     9      0.395753  1 C  pz                20     -0.390445  3 H  s          
+     3      0.270294  1 C  px                 8      0.254271  1 C  py         
+     6     -0.242679  1 C  s                  5      0.214669  1 C  pz         
+    23      0.190217  5 H  s                  4      0.153675  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 3.026651D-01
+              MO Center=  4.2D-01,  5.2D-01, -1.5D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      2.004176  4 H  s                  6     -1.306694  1 C  s          
+     9      0.792075  1 C  pz                 7     -0.744032  1 C  px         
+     3     -0.201758  1 C  px                 5      0.194820  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.240761D-01
+              MO Center=  9.8D-01, -2.5D+00,  1.2D+00, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.814324  6 Cl s                 34     -1.671502  6 Cl s          
+    26     -0.433672  6 Cl s                  4     -0.173162  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.323706D-01
+              MO Center=  7.6D-01, -2.0D+00,  8.9D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.823712  6 Cl py                36     -0.747488  6 Cl py         
+    33     -0.512832  6 Cl pz                37      0.465303  6 Cl pz         
+     4     -0.436395  1 C  py                31     -0.374252  6 Cl px         
+    35      0.339652  6 Cl px                 8      0.332037  1 C  py         
+    30     -0.312554  6 Cl s                  5      0.309052  1 C  pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.590717D-01
+              MO Center=  7.1D-01, -1.9D+00,  8.4D-01, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.801263  6 Cl px                35     -0.741904  6 Cl px         
+    33     -0.731426  6 Cl pz                37      0.677450  6 Cl pz         
+     7     -0.485553  1 C  px                 9      0.468931  1 C  pz         
+     3      0.299670  1 C  px                21      0.299620  4 H  s          
+     5     -0.271052  1 C  pz                27     -0.232764  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.652879D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.755738  6 Cl py                33      0.710060  6 Cl pz         
+    36     -0.702300  6 Cl py                31      0.687018  6 Cl px         
+    37     -0.659827  6 Cl pz                35     -0.638416  6 Cl px         
+    28     -0.219294  6 Cl py                29     -0.206042  6 Cl pz         
+    27     -0.199355  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 8.877670D-01
+              MO Center= -2.9D-02, -3.3D-01, -1.1D-01, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.862984  1 C  px                 9     -0.854201  1 C  pz         
+    21     -0.530038  4 H  s                  3     -0.517829  1 C  px         
+    31      0.495801  6 Cl px                 5      0.492753  1 C  pz         
+    35     -0.466639  6 Cl px                 6      0.360773  1 C  s          
+    33     -0.361372  6 Cl pz                37      0.339603  6 Cl pz         
+
+ Vector   28  Occ=0.000000D+00  E= 9.773645D-01
+              MO Center=  5.8D-02, -4.2D-01, -1.2D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.781215  1 C  py                 8     -0.730993  1 C  py         
+    32      0.524731  6 Cl py                36     -0.520010  6 Cl py         
+     3     -0.355804  1 C  px                 7      0.346777  1 C  px         
+    33     -0.348263  6 Cl pz                37      0.344989  6 Cl pz         
+     5     -0.332523  1 C  pz                 9      0.317458  1 C  pz         
+
+
+ center of mass
+ --------------
+ x =   1.41113549 y =   0.40276554 z =   2.32014346
+
+ moments of inertia (a.u.)
+ ------------------
+        3065.470449037563          29.789824875525        -144.248613227192
+          29.789824875525         426.744751172311        -420.187300550789
+        -144.248613227192        -420.187300550789        2820.156913707918
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.19   1.99  0.43  1.08  1.32  1.37
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.53   0.15  0.37
+    4 H    1     0.66   0.48  0.18
+    5 H    1     0.63   0.21  0.42
+    6 Cl  17    17.99   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -4.501587      0.000000     45.637876
+     1   0 1 0     -3.152814      0.000000     13.695377
+     1   0 0 1     -8.688027      0.000000     74.094004
+
+     2   2 0 0    -25.157533      0.000000    116.125171
+     2   1 1 0     -8.196226      0.000000      1.170161
+     2   1 0 1    -11.129142      0.000000    181.700306
+     2   0 2 0   -135.746321      0.000000   1317.149044
+     2   0 1 1    -35.655248      0.000000    224.451047
+     2   0 0 2    -46.330358      0.000000    346.661901
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.606602   0.833112  -1.235855    0.071638  -0.064931   0.010766
+   2 F       1.935069   9.863709   4.931040    0.000040   0.000117   0.000106
+   3 H       0.356205   3.744384   0.919137    0.022703   0.068818   0.034926
+   4 H       0.763468   0.982456  -2.725711   -0.019753   0.014074   0.008748
+   5 H      -3.342095  -0.067969  -2.807712   -0.075541  -0.016072  -0.056085
+   6 Cl      2.004958  -4.984444   2.455533    0.000913  -0.002006   0.001539
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     7
+ neb: final energy  -595.26001263160401     
+ neb: running bead                     8
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.59233807    0.79615787   -1.25012514     2.000
+     2    2.33678182   11.10315920    5.74106209     1.720
+     3    0.49413130    4.17363005    1.19934086     1.300
+     4    0.70906273    1.02989963   -2.82457676     1.300
+     5   -3.67848723   -0.18437919   -3.34811089     1.300
+     6    2.39387373   -5.90353468    3.12389842     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     27,     0 )       0
+    2 (     32,     0 )       0
+    3 (     27,     0 )       0
+    4 (     14,     0 )       0
+    5 (     23,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      155
+ molecular surface =    161.752 angstrom**2
+ molecular volume  =     96.762 angstrom**3
+ G(cav/disp)       =      1.669 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     435.2s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     435.2s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.1655757809  4.31D-03  1.31D-03    435.3
+                 2     -595.1655799758  1.35D-04  6.80D-05    435.5
+                 3     -595.1655799855  3.48D-05  2.65D-05    435.8
+                 4     -595.1655799852  1.61D-05  9.32D-06    436.1
+                 5     -595.1655799749  7.00D-06  6.08D-06    436.3
+                 6     -595.1655800042  2.59D-06  2.02D-06    436.5
+                 7     -595.1655799814  1.13D-06  7.12D-07    436.6
+                 8     -595.1655799950  5.35D-07  4.74D-07    436.7
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.1655799950
+ (electrostatic) solvation energy =       595.1655799950 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.165579994996
+      One-electron energy =   -918.453335941618
+      Two-electron energy =    278.337667201405
+ Nuclear repulsion energy =     38.846135744511
+             COSMO energy =      6.103953000707
+
+        Time for solution =      1.5s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9778
+    2  -25.7449
+    3  -11.3634
+    4  -10.3674
+    5   -7.8303
+    6   -7.8303
+    7   -7.8303
+    8   -1.1930
+    9   -0.9462
+   10   -0.8894
+   11   -0.5086
+   12   -0.3968
+   13   -0.3683
+   14   -0.3683
+   15   -0.3683
+   16   -0.3019
+   17   -0.3019
+   18   -0.3019
+   19   -0.0888
+   20    0.0380
+   21    0.0563
+   22    0.3030
+   23    0.7296
+   24    0.8593
+   25    0.8666
+   26    0.8668
+   27    0.9032
+   28    0.9497
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.192988D+00
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.461894D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 8.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.565234  6 Cl s                 30      0.554650  6 Cl s          
+    26     -0.465345  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.894301D-01
+              MO Center= -6.0D-02,  4.7D-01, -1.0D+00, r^2= 8.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.601609  1 C  s                  2      0.240424  1 C  s          
+    21      0.228445  4 H  s                  1     -0.205147  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.085633D-01
+              MO Center= -4.6D-01,  4.6D-01, -6.2D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.458736  1 C  s                  5      0.298792  1 C  pz         
+     3     -0.274779  1 C  px                 9      0.248079  1 C  pz         
+     7     -0.237024  1 C  px                21     -0.218258  4 H  s          
+    22     -0.201394  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-3.967733D-01
+              MO Center= -6.6D-01,  6.0D-01, -7.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.336407  5 H  s                  9     -0.277159  1 C  pz         
+    20     -0.260211  3 H  s                  7     -0.245527  1 C  px         
+     8     -0.210327  1 C  py                 5     -0.208677  1 C  pz         
+     3     -0.180891  1 C  px                23      0.167022  5 H  s          
+     4     -0.152111  1 C  py         
+
+ Vector   13  Occ=2.000000D+00  E=-3.683134D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.479076  6 Cl px                31      0.454291  6 Cl px         
+    37     -0.327188  6 Cl pz                33     -0.310286  6 Cl pz         
+    27     -0.217373  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-3.683028D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.422546  6 Cl pz                33      0.400649  6 Cl pz         
+    35      0.316057  6 Cl px                31      0.299686  6 Cl px         
+    36      0.246877  6 Cl py                32      0.234231  6 Cl py         
+    29     -0.191710  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-3.682793D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.524861  6 Cl py                32      0.497382  6 Cl py         
+    28     -0.238026  6 Cl py                37     -0.232010  6 Cl pz         
+    33     -0.219759  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.018792D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.494632  2 F  py                18      0.385142  2 F  pz         
+    13      0.381910  2 F  py                14      0.297372  2 F  pz         
+    16      0.180221  2 F  px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.018718D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.523917  2 F  pz                14      0.404528  2 F  pz         
+    17     -0.338303  2 F  py                13     -0.261212  2 F  py         
+    16     -0.191136  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.018716D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.597042  2 F  px                12      0.460990  2 F  px         
+    17     -0.257611  2 F  py                13     -0.198907  2 F  py         
+
+ Vector   19  Occ=0.000000D+00  E=-8.879488D-02
+              MO Center= -3.6D-01,  1.3D+00, -1.4D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.596161  3 H  s                 24      0.396901  5 H  s          
+     6     -0.326001  1 C  s                 19      0.251498  3 H  s          
+
+ Vector   20  Occ=0.000000D+00  E= 3.795968D-02
+              MO Center= -2.5D-01,  6.1D-01, -5.2D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.656465  1 C  py                 4      0.398563  1 C  py         
+    20     -0.322460  3 H  s                  7     -0.192989  1 C  px         
+
+ Vector   21  Occ=0.000000D+00  E= 5.633445D-02
+              MO Center= -9.6D-01,  3.6D-01, -1.0D+00, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.655107  5 H  s                  7      0.460107  1 C  px         
+     9      0.363158  1 C  pz                 3      0.294941  1 C  px         
+    20     -0.283433  3 H  s                  5      0.226173  1 C  pz         
+    23      0.194448  5 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 3.030497D-01
+              MO Center=  3.8D-01,  5.4D-01, -1.5D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.961698  4 H  s                  6     -1.273800  1 C  s          
+     9      0.817770  1 C  pz                 7     -0.676669  1 C  px         
+     5      0.213262  1 C  pz                 3     -0.189670  1 C  px         
+
+ Vector   23  Occ=0.000000D+00  E= 7.296198D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.858303  6 Cl s                 34     -1.713761  6 Cl s          
+    26     -0.443659  6 Cl s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.593377D-01
+              MO Center=  1.1D+00, -2.8D+00,  1.5D+00, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.931121  6 Cl py                36     -0.861629  6 Cl py         
+    33     -0.577541  6 Cl pz                37      0.534425  6 Cl pz         
+    31     -0.446484  6 Cl px                35      0.413171  6 Cl px         
+    28     -0.270552  6 Cl py                 4     -0.260429  1 C  py         
+     9     -0.215660  1 C  pz                 8      0.210044  1 C  py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.665779D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.941126  6 Cl px                35     -0.874269  6 Cl px         
+    33     -0.813054  6 Cl pz                37      0.755293  6 Cl pz         
+    27     -0.273125  6 Cl px                29      0.235958  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.667964D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.768973  6 Cl py                33      0.726075  6 Cl pz         
+    36     -0.714424  6 Cl py                37     -0.674567  6 Cl pz         
+    31      0.663301  6 Cl px                35     -0.616246  6 Cl px         
+    28     -0.223157  6 Cl py                29     -0.210708  6 Cl pz         
+    27     -0.192491  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.031521D-01
+              MO Center= -3.6D-01,  3.2D-01, -5.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     -0.986449  1 C  pz                 7      0.923588  1 C  px         
+    21     -0.595066  4 H  s                  3     -0.588342  1 C  px         
+     5      0.576695  1 C  pz                 6      0.403569  1 C  s          
+    22     -0.272434  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.496615D-01
+              MO Center= -1.6D-01,  7.7D-02, -4.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.902640  1 C  py                 8     -0.780005  1 C  py         
+     3     -0.446173  1 C  px                 7      0.426048  1 C  px         
+     5     -0.297694  1 C  pz                32      0.277688  6 Cl py         
+    36     -0.268289  6 Cl py                 9      0.244085  1 C  pz         
+    33     -0.191515  6 Cl pz                37      0.185011  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   1.71767159 y =   0.27706276 z =   2.87424671
+
+ moments of inertia (a.u.)
+ ------------------
+        4018.843582778709          36.258857535159        -195.648893444292
+          36.258857535159         556.209951771307        -501.986619487912
+        -195.648893444292        -501.986619487912        3701.004947004334
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.18   1.99  0.45  1.03  1.37  1.33
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.43   0.11  0.32
+    4 H    1     0.70   0.48  0.22
+    5 H    1     0.70   0.18  0.51
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -5.104192      0.000000     55.697568
+     1   0 1 0     -2.791882      0.000000      9.364441
+     1   0 0 1     -9.982053      0.000000     92.301734
+
+     2   2 0 0    -28.537724      0.000000    162.949069
+     2   1 1 0    -10.260043      0.000000     -6.097183
+     2   1 0 1    -16.865644      0.000000    263.218991
+     2   0 2 0   -168.494647      0.000000   1724.317648
+     2   0 1 1    -43.032263      0.000000    256.922727
+     2   0 0 2    -57.770164      0.000000    492.540124
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.592338   0.796158  -1.250125    0.055529  -0.045250   0.025145
+   2 F       2.336782  11.103159   5.741062    0.000027   0.000061   0.000067
+   3 H       0.494131   4.173630   1.199341    0.013498   0.049012   0.024203
+   4 H       0.709063   1.029900  -2.824577   -0.007634   0.009215  -0.000827
+   5 H      -3.678487  -0.184379  -3.348111   -0.061447  -0.012738  -0.048911
+   6 Cl      2.393874  -5.903535   3.123898    0.000028  -0.000300   0.000323
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     8
+ neb: final energy  -595.16557999499571     
+ neb: running bead                     9
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.57282570    0.75599238   -1.26081148     2.000
+     2    2.69770445   12.54648347    6.47507460     1.720
+     3    0.62187479    4.69257510    1.47125230     1.300
+     4    0.65301723    1.06780795   -2.93383036     1.300
+     5   -4.00312268   -0.34878713   -3.86429241     1.300
+     6    2.63068261   -6.82085942    3.47493502     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     29,     0 )       0
+    4 (     15,     0 )       0
+    5 (     27,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      161
+ molecular surface =    168.239 angstrom**2
+ molecular volume  =    100.225 angstrom**3
+ G(cav/disp)       =      1.701 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     437.0s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     437.0s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.0956310583  3.06D-03  1.27D-03    437.0
+                 2     -595.0956328417  1.59D-04  1.30D-04    437.2
+                 3     -595.0956328780  1.19D-04  8.98D-05    437.6
+                 4     -595.0956328901  5.67D-05  4.24D-05    437.9
+                 5     -595.0956328913  3.66D-05  3.20D-05    438.2
+                 6     -595.0956328965  2.06D-05  1.44D-05    438.5
+                 7     -595.0956328967  1.04D-05  8.44D-06    438.8
+                 8     -595.0956329053  8.45D-06  4.60D-06    439.0
+                 9     -595.0956328853  4.76D-06  3.14D-06    439.2
+                10     -595.0956328832  2.88D-06  2.39D-06    439.4
+                11     -595.0956328977  1.57D-06  9.44D-07    439.6
+                12     -595.0956328915  9.13D-07  6.40D-07    439.8
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.0956328915
+ (electrostatic) solvation energy =       595.0956328915 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.095632891470
+      One-electron energy =   -910.248279099798
+      Two-electron energy =    274.314251654745
+ Nuclear repulsion energy =     34.762627467958
+             COSMO energy =      6.075767085625
+
+        Time for solution =      2.9s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9778
+    2  -25.7453
+    3  -11.3560
+    4  -10.3674
+    5   -7.8303
+    6   -7.8303
+    7   -7.8303
+    8   -1.1934
+    9   -0.9463
+   10   -0.8781
+   11   -0.4986
+   12   -0.3684
+   13   -0.3684
+   14   -0.3684
+   15   -0.3439
+   16   -0.3023
+   17   -0.3023
+   18   -0.3023
+   19   -0.1107
+   20    0.0184
+   21    0.0375
+   22    0.2959
+   23    0.7300
+   24    0.8658
+   25    0.8667
+   26    0.8667
+   27    0.9178
+   28    0.9229
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.193412D+00
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.462745D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 8.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.565312  6 Cl s                 30      0.554588  6 Cl s          
+    26     -0.465337  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.781024D-01
+              MO Center= -5.5D-02,  4.7D-01, -1.0D+00, r^2= 8.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.599786  1 C  s                  2      0.246339  1 C  s          
+    21      0.226994  4 H  s                  1     -0.205831  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-4.985669D-01
+              MO Center= -3.8D-01,  4.2D-01, -5.7D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.500647  1 C  s                  5      0.342558  1 C  pz         
+     9      0.291440  1 C  pz                 3     -0.235130  1 C  px         
+    21     -0.217648  4 H  s                 22     -0.214045  4 H  s          
+     7     -0.197107  1 C  px         
+
+ Vector   12  Occ=2.000000D+00  E=-3.684315D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.493197  6 Cl py                32      0.467440  6 Cl py         
+    37     -0.300398  6 Cl pz                33     -0.284710  6 Cl pz         
+    28     -0.223690  6 Cl py         
+
+ Vector   13  Occ=2.000000D+00  E=-3.684136D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.403890  6 Cl px                31      0.382871  6 Cl px         
+    37     -0.383976  6 Cl pz                33     -0.364000  6 Cl pz         
+    27     -0.183213  6 Cl px                29      0.174182  6 Cl pz         
+    36     -0.170157  6 Cl py                32     -0.161297  6 Cl py         
+
+ Vector   14  Occ=2.000000D+00  E=-3.684113D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.412721  6 Cl px                31      0.391248  6 Cl px         
+    37      0.319139  6 Cl pz                33      0.302533  6 Cl pz         
+    36      0.259471  6 Cl py                32      0.245980  6 Cl py         
+    27     -0.187221  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.439094D-01
+              MO Center= -1.1D+00,  3.2D-01, -1.2D+00, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.488030  5 H  s                  7     -0.269684  1 C  px         
+     9     -0.248610  1 C  pz                20     -0.194084  3 H  s          
+    23      0.190375  5 H  s                  3     -0.188291  1 C  px         
+     5     -0.173579  1 C  pz                 8     -0.170658  1 C  py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.023043D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.514768  2 F  py                13      0.397458  2 F  py         
+    18      0.368987  2 F  pz                14      0.284899  2 F  pz         
+    16      0.156008  2 F  px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.022959D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.486077  2 F  pz                14      0.375311  2 F  pz         
+    16     -0.364017  2 F  px                12     -0.281065  2 F  px         
+    17     -0.238100  2 F  py                13     -0.183843  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.022958D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.518290  2 F  px                12      0.400183  2 F  px         
+    17     -0.322174  2 F  py                13     -0.248758  2 F  py         
+    18      0.230327  2 F  pz                14      0.177840  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-1.107330D-01
+              MO Center= -9.6D-02,  1.9D+00,  2.5D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.656250  3 H  s                 24      0.324187  5 H  s          
+    19      0.303587  3 H  s                  6     -0.175259  1 C  s          
+
+ Vector   20  Occ=0.000000D+00  E= 1.837073D-02
+              MO Center= -8.9D-01,  3.9D-01, -1.0D+00, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.548388  5 H  s                  7      0.374385  1 C  px         
+     9      0.303012  1 C  pz                 8      0.286828  1 C  py         
+    20     -0.264311  3 H  s                  3      0.260912  1 C  px         
+     5      0.206598  1 C  pz                 4      0.195306  1 C  py         
+    23      0.173442  5 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.749252D-02
+              MO Center= -3.2D-01,  4.3D-01, -6.6D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.605238  1 C  py                 4      0.363062  1 C  py         
+     7     -0.330416  1 C  px                 3     -0.203345  1 C  px         
+
+ Vector   22  Occ=0.000000D+00  E= 2.959280D-01
+              MO Center=  3.3D-01,  5.6D-01, -1.5D+00, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.891152  4 H  s                  6     -1.209323  1 C  s          
+     9      0.826161  1 C  pz                 7     -0.609671  1 C  px         
+     5      0.232022  1 C  pz                 3     -0.178266  1 C  px         
+     8     -0.160620  1 C  py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.299668D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.861664  6 Cl s                 34     -1.716963  6 Cl s          
+    26     -0.444429  6 Cl s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.657603D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.993606  6 Cl py                36     -0.922635  6 Cl py         
+    33     -0.599226  6 Cl pz                37      0.556424  6 Cl pz         
+    31     -0.437260  6 Cl px                35      0.406030  6 Cl px         
+    28     -0.288395  6 Cl py                29      0.173926  6 Cl pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.666941D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.913836  6 Cl px                35     -0.848950  6 Cl px         
+    33     -0.844120  6 Cl pz                37      0.784183  6 Cl pz         
+    27     -0.265203  6 Cl px                29      0.244971  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.667073D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.739541  6 Cl py                31      0.727800  6 Cl px         
+    33      0.694683  6 Cl pz                36     -0.687035  6 Cl py         
+    35     -0.676128  6 Cl px                37     -0.645362  6 Cl pz         
+    28     -0.214621  6 Cl py                27     -0.211213  6 Cl px         
+    29     -0.201602  6 Cl pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.178341D-01
+              MO Center= -4.2D-01,  3.8D-01, -4.7D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.075929  1 C  pz                 7     -0.797380  1 C  px         
+     5     -0.700317  1 C  pz                21      0.535990  4 H  s          
+     3      0.522937  1 C  px                 6     -0.334565  1 C  s          
+    22      0.270028  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.228587D-01
+              MO Center= -7.6D-02,  1.1D+00, -2.2D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.850441  1 C  py                 8     -0.717722  1 C  py         
+    19      0.676483  3 H  s                 20     -0.465544  3 H  s          
+     7     -0.211628  1 C  px                 5      0.198514  1 C  pz         
+    21      0.191482  4 H  s          
+
+
+ center of mass
+ --------------
+ x =   1.93678971 y =   0.20830846 z =   3.24728067
+
+ moments of inertia (a.u.)
+ ------------------
+        5181.121927492833          12.410863892314        -240.871893074301
+          12.410863892314         678.656217471950        -661.639020404144
+        -240.871893074301        -661.639020404144        4787.219998858116
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.11   1.99  0.48  0.98  1.41  1.25
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.21   0.05  0.16
+    4 H    1     0.72   0.48  0.24
+    5 H    1     0.96   0.21  0.75
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -4.632692      0.000000     62.835760
+     1   0 1 0     -1.851116      0.000000      6.911291
+     1   0 0 1     -9.902670      0.000000    104.457827
+
+     2   2 0 0    -34.713954      0.000000    201.953757
+     2   1 1 0    -13.473248      0.000000      1.993980
+     2   1 0 1    -25.085450      0.000000    331.416888
+     2   0 2 0   -206.863168      0.000000   2234.349596
+     2   0 1 1    -52.848650      0.000000    327.620039
+     2   0 0 2    -70.775567      0.000000    617.859840
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.572826   0.755992  -1.260811    0.044963  -0.009776   0.040126
+   2 F       2.697704  12.546483   6.475075    0.000025   0.000067   0.000062
+   3 H       0.621875   4.692575   1.471252    0.003807   0.017057   0.007909
+   4 H       0.653017   1.067808  -2.933830    0.002675   0.005585  -0.007360
+   5 H      -4.003123  -0.348787  -3.864292   -0.051488  -0.012833  -0.040815
+   6 Cl      2.630683  -6.820859   3.474935    0.000018  -0.000100   0.000078
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     9
+ neb: final energy  -595.09563289146979     
+ neb: sum0a,sum0b,sum0,sum0_old=  0.25788024695018308       0.24818889705997960       0.24818889705997960       0.25788024695018308                         1 T  0.10000000000000002     
+ neb: imax,Gmax=                   35  0.19183918288798701     
+
+ neb: Path Energy #                    7
+ neb: ----------------------------
+ neb:                     1  -595.65115723259021     
+ neb:                     2  -595.51487595786830     
+ neb:                     3  -595.58697901123412     
+ neb:                     4  -595.57850442304823     
+ neb:                     5  -595.51578151560761     
+ neb:                     6  -595.37090107003189     
+ neb:                     7  -595.26001263160401     
+ neb:                     8  -595.16557999499571     
+ neb:                     9  -595.09563289146979     
+ neb:                    10  -595.04783025341237     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.595E+03                                                                           *
+ neb:   :                                                                                   
+ neb:   :                                                                                  *
+ neb:   :                                                                                   
+ neb:   :                                                                          *        
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                 *                 
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                       *                           
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                 *                            *                                    
+ neb:   :                                                                                   
+ neb:   :                           *        *                                              
+ neb:   :                                                                                   
+ neb: -0.596E+03 *                                                                          
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.550E+01                            0.100E+02
+ neb:                                            Path
+
+ XYZ FILE for bead_list:bead                                              
+ ------------------------------------------
+                    6
+energy=   -595.651157
+C          -0.242172    0.528714   -0.336648
+F           0.328794    2.985738    1.251552
+H           0.032035    1.308003    0.323185
+H           0.261046    0.507589   -1.282406
+H          -1.287512    0.305184   -0.406538
+Cl          0.443329   -1.154023    0.502493
+                    6
+energy=   -595.514876
+C          -0.253903    0.542837   -0.382360
+F          -0.005316    2.327342    0.828000
+H           0.131347    1.119618    0.298974
+H           0.268506    0.520608   -1.237293
+H          -1.192981    0.411002   -0.133518
+Cl          0.347630   -0.796829    0.387725
+                    6
+energy=   -595.586979
+C          -0.319291    0.536465   -0.619391
+F           0.251745    2.515862    1.461392
+H          -0.087966    1.396946   -0.050758
+H           0.433355    0.497877   -1.345691
+H          -1.208205    0.372461   -0.078407
+Cl          0.407248   -0.969326    0.646709
+                    6
+energy=   -595.578504
+C          -0.310905    0.525432   -0.585045
+F           0.574308    3.213261    1.770323
+H          -0.141331    1.456926    0.048415
+H           0.407464    0.511291   -1.412411
+H          -1.397953    0.361103   -0.402094
+Cl          0.521920   -1.396604    0.789859
+                    6
+energy=   -595.515782
+C          -0.290990    0.500336   -0.556251
+F           0.552927    3.971320    1.856085
+H          -0.018180    1.561430    0.209511
+H           0.397216    0.517908   -1.420593
+H          -1.418038    0.200142   -1.011418
+Cl          0.533186   -1.630616    0.786142
+                    6
+energy=   -595.370901
+C          -0.335175    0.483868   -0.627852
+F           0.843394    4.572669    2.197293
+H           0.109914    1.777176    0.316076
+H           0.404528    0.526631   -1.435077
+H          -1.604976   -0.020002   -1.227493
+Cl          0.815262   -2.151606    0.927497
+                    6
+energy=   -595.260013
+C          -0.321000    0.440864   -0.653986
+F           1.023994    5.219648    2.609393
+H           0.188496    1.981442    0.486386
+H           0.404010    0.519893   -1.442383
+H          -1.768560   -0.035968   -1.485777
+Cl          1.060978   -2.637653    1.299412
+                    6
+energy=   -595.165580
+C          -0.313452    0.421308   -0.661537
+F           1.236571    5.875536    3.038038
+H           0.261483    2.208589    0.634664
+H           0.375220    0.544999   -1.494701
+H          -1.946571   -0.097569   -1.771743
+Cl          1.266783   -3.124015    1.653095
+                    6
+energy=   -595.095633
+C          -0.303126    0.400054   -0.667192
+F           1.427563    6.639310    3.426461
+H           0.329082    2.483203    0.778553
+H           0.345562    0.565059   -1.552516
+H          -2.118360   -0.184570   -2.044895
+Cl          1.392097   -3.609442    1.838856
+                    6
+energy=   -595.047830
+C          -0.278489    0.392031   -0.644219
+F           1.618810    7.399685    3.810026
+H           0.393519    2.748464    0.912445
+H           0.325709    0.588209   -1.628685
+H          -2.315267   -0.279580   -2.341241
+Cl          1.521820   -4.094653    2.013293
+
+      
+     NEB Method
+     algorithm      =         3 (QN Fixed Point - Damped Verlet)
+     maxiter        =        10
+     nbeads         =        10
+     nhist          =        10
+     natoms         =         6
+     system type    =         0
+     stepsize       = 0.100E+00
+     trust          = 0.100E+00
+     kbeads         = 0.100E+01
+     Gmax tolerance = 0.450E-03
+     Grms tolerance = 0.300E-03
+     Xmax tolerance = 0.180E-03
+     Xrms tolerance = 0.120E-03
+     First Replica  = frozen
+     Last Replica   = frozen
+      
+
+     Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
+     ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
+@neb    7    -595.373114    -595.515782    -595.651157    -595.047830  0.19184  0.03713  0.00379  0.00052    440.4
+                                                                    
+
+ it,converged=                    7 F
+ neb: iteration #                    8
+ neb: using fixed point
+ neb: |<s|s>|,<g|s>=   1.4048132833959712        6.9960813484925026     
+ neb: s=g and itm reset to 0
+ neb: sum,sum0,sum0_old=   6.9960813484925026       0.24818889705997960       0.24818889705997960     
+ neb: |<s|s>|,<g|s>=   4.9818560503087563E-002  0.24818889705997960     
+ neb: taking fixed point step, running internal beads
+ neb: running bead                     2
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.47837966    1.02295861   -0.72462769     2.000
+     2   -0.01072761    4.40826862    1.56371000     1.720
+     3    0.25281416    2.12334999    0.57323007     1.300
+     4    0.50472732    0.98592414   -2.34453609     1.300
+     5   -2.26511859    0.77824185   -0.25763949     1.300
+     6    0.66414136   -1.52497221    0.73772862     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     24,     0 )       0
+    3 (      5,     0 )       0
+    4 (     14,     0 )       0
+    5 (     13,     0 )       0
+    6 (     24,     0 )       0
+ number of -cosmo- surface points =       98
+ molecular surface =     90.065 angstrom**2
+ molecular volume  =     55.765 angstrom**3
+ G(cav/disp)       =      1.310 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     440.7s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     440.7s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5229880893  4.01D-02  9.45D-03    440.8
+                 2     -595.5230545099  8.50D-04  5.87D-04    440.9
+                 3     -595.5230546622  1.29D-04  9.89D-05    441.1
+                 4     -595.5230546665  2.19D-05  1.67D-05    441.3
+                 5     -595.5230546657  3.73D-06  2.83D-06    441.5
+                 6     -595.5230546666  6.25D-07  4.66D-07    441.6
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5230546666
+ (electrostatic) solvation energy =       595.5230546666 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.523054666619
+      One-electron energy =  -1044.632872275727
+      Two-electron energy =    340.179044841693
+ Nuclear repulsion energy =    101.999168391999
+             COSMO energy =      6.931604375415
+
+        Time for solution =      0.9s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0519
+    2  -25.8296
+    3  -11.1066
+    4  -10.4537
+    5   -7.9182
+    6   -7.9131
+    7   -7.9130
+    8   -1.2806
+    9   -1.1600
+   10   -0.8699
+   11   -0.6545
+   12   -0.6188
+   13   -0.5011
+   14   -0.4241
+   15   -0.4149
+   16   -0.3702
+   17   -0.3674
+   18   -0.2897
+   19    0.2877
+   20    0.3344
+   21    0.3850
+   22    0.5080
+   23    0.7648
+   24    0.8283
+   25    0.8357
+   26    0.8877
+   27    0.9409
+   28    1.0256
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.280608D+00
+              MO Center= -2.2D-03,  2.2D+00,  7.8D-01, r^2= 5.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.791666  2 F  s                 10     -0.245358  2 F  s          
+    11      0.224424  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.160014D+00
+              MO Center=  1.1D-01, -2.1D-01,  1.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.457765  6 Cl s                  6      0.417761  1 C  s          
+    26     -0.364514  6 Cl s                 34      0.297746  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.698571D-01
+              MO Center= -4.1D-03,  3.3D-02, -1.7D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.573262  1 C  s                 34     -0.461434  6 Cl s          
+    30     -0.359648  6 Cl s                 26      0.292498  6 Cl s          
+     1     -0.169463  1 C  s                  2      0.159329  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.544583D-01
+              MO Center= -1.9D-01,  3.8D-01, -4.5D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.271012  1 C  px                 5     -0.247302  1 C  pz         
+     7      0.225528  1 C  px                21      0.225728  4 H  s          
+     9     -0.211660  1 C  pz                23     -0.188735  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-6.188464D-01
+              MO Center= -1.5D-01,  6.2D-01, -2.1D-02, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.207897  1 C  pz                19      0.207770  3 H  s          
+     3      0.200782  1 C  px                 4      0.185891  1 C  py         
+     9      0.177022  1 C  pz                 7      0.172516  1 C  px         
+     8      0.155948  1 C  py                15     -0.152562  2 F  s          
+    17     -0.152595  2 F  py         
+
+ Vector   13  Occ=2.000000D+00  E=-5.010773D-01
+              MO Center=  1.2D-01, -1.7D-01,  1.6D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.409081  6 Cl py                36      0.259847  6 Cl py         
+    34     -0.218432  6 Cl s                 33     -0.214704  6 Cl pz         
+     4     -0.211621  1 C  py                 8     -0.191683  1 C  py         
+    28     -0.190116  6 Cl py                31     -0.154849  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-4.240895D-01
+              MO Center=  2.6D-01, -1.4D-01,  4.2D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.445197  6 Cl pz                37      0.410309  6 Cl pz         
+    32      0.250201  6 Cl py                36      0.247227  6 Cl py         
+    17      0.214503  2 F  py                29     -0.205888  6 Cl pz         
+    13      0.180359  2 F  py         
+
+ Vector   15  Occ=2.000000D+00  E=-4.148837D-01
+              MO Center=  2.5D-01, -5.9D-01,  3.1D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.512598  6 Cl px                35      0.487101  6 Cl px         
+    27     -0.236909  6 Cl px                33     -0.233383  6 Cl pz         
+    37     -0.224690  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.702118D-01
+              MO Center= -5.8D-03,  2.3D+00,  8.1D-01, r^2= 5.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18     -0.427595  2 F  pz                16      0.390029  2 F  px         
+    14     -0.338849  2 F  pz                12      0.309619  2 F  px         
+    17      0.269777  2 F  py                13      0.214755  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.674459D-01
+              MO Center= -1.6D-03,  2.3D+00,  8.0D-01, r^2= 6.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.491851  2 F  px                12      0.393679  2 F  px         
+    18      0.347538  2 F  pz                20      0.279899  3 H  s          
+    14      0.271712  2 F  pz                 6     -0.171427  1 C  s          
+    17     -0.161002  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-2.897278D-01
+              MO Center=  3.4D-03,  1.4D+00,  4.6D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.446949  2 F  py                 6      0.360709  1 C  s          
+    13      0.349819  2 F  py                18      0.273063  2 F  pz         
+    36     -0.247603  6 Cl py                 9      0.244131  1 C  pz         
+    32     -0.224966  6 Cl py                 4      0.219106  1 C  py         
+     8      0.213618  1 C  py                14      0.213549  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 2.876851D-01
+              MO Center= -3.3D-02, -6.9D-02, -8.1D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.871270  1 C  s                 34     -1.090526  6 Cl s          
+     8     -1.046101  1 C  py                36     -0.982012  6 Cl py         
+    37      0.612691  6 Cl pz                24     -0.526664  5 H  s          
+    35      0.466216  6 Cl px                22     -0.432915  4 H  s          
+     9      0.391715  1 C  pz                 4     -0.280917  1 C  py         
+
+ Vector   20  Occ=0.000000D+00  E= 3.343660D-01
+              MO Center= -4.0D-01,  4.5D-01, -6.1D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.764838  1 C  s                 24     -1.332314  5 H  s          
+    22     -1.308508  4 H  s                  9     -0.628007  1 C  pz         
+     7     -0.498704  1 C  px                36      0.276966  6 Cl py         
+     8      0.274966  1 C  py                30      0.260515  6 Cl s          
+    20     -0.167677  3 H  s                  5     -0.152213  1 C  pz         
+
+ Vector   21  Occ=0.000000D+00  E= 3.849646D-01
+              MO Center= -5.0D-01,  4.0D-01, -7.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.967053  4 H  s                 24     -1.956322  5 H  s          
+     7     -1.496110  1 C  px                 9      1.205381  1 C  pz         
+     3     -0.207613  1 C  px                20     -0.188760  3 H  s          
+     5      0.158972  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 5.079746D-01
+              MO Center=  1.9D-01,  7.6D-01,  2.8D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.725695  3 H  s                  6     -1.634469  1 C  s          
+     9     -1.205535  1 C  pz                 8     -0.838581  1 C  py         
+     7     -0.786823  1 C  px                34      0.594276  6 Cl s          
+    15     -0.554431  2 F  s                 30     -0.503783  6 Cl s          
+    24     -0.415624  5 H  s                 17      0.332465  2 F  py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.648068D-01
+              MO Center=  4.6D-01, -1.2D+00,  4.8D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -1.457730  6 Cl s                 30      1.353866  6 Cl s          
+    32     -0.757494  6 Cl py                36      0.567868  6 Cl py         
+    20      0.424645  3 H  s                  8     -0.402907  1 C  py         
+     6     -0.371679  1 C  s                 26     -0.301901  6 Cl s          
+    31      0.235880  6 Cl px                33      0.226978  6 Cl pz         
+
+ Vector   24  Occ=0.000000D+00  E= 8.283044D-01
+              MO Center=  2.6D-01, -8.3D-01,  2.5D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -1.019712  6 Cl pz                33      0.965312  6 Cl pz         
+    35     -0.674151  6 Cl px                31      0.629329  6 Cl px         
+    34      0.455717  6 Cl s                 32      0.317753  6 Cl py         
+    29     -0.273980  6 Cl pz                30     -0.270996  6 Cl s          
+     6     -0.220011  1 C  s                  9     -0.201556  1 C  pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.356566D-01
+              MO Center=  3.8D-01, -8.3D-01,  4.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35     -1.028623  6 Cl px                31      1.008335  6 Cl px         
+    37      0.733512  6 Cl pz                33     -0.703603  6 Cl pz         
+    27     -0.286332  6 Cl px                24     -0.257725  5 H  s          
+    22      0.249428  4 H  s                 29      0.199360  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.876875D-01
+              MO Center= -3.1D-01,  8.0D-02, -3.8D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.430412  6 Cl s                 30     -1.049847  6 Cl s          
+    36      0.794545  6 Cl py                 8      0.669096  1 C  py         
+    20     -0.565606  3 H  s                  9      0.546347  1 C  pz         
+    37     -0.534954  6 Cl pz                 7      0.526149  1 C  px         
+    35     -0.526363  6 Cl px                32     -0.464702  6 Cl py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.409281D-01
+              MO Center=  3.0D-01,  2.4D-01,  2.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -1.525947  6 Cl s                 20      1.465694  3 H  s          
+    36     -1.339783  6 Cl py                30      0.978801  6 Cl s          
+     7      0.753764  1 C  px                32      0.716224  6 Cl py         
+     3     -0.391394  1 C  px                15     -0.384088  2 F  s          
+    19     -0.344424  3 H  s                 24      0.282390  5 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.025573D+00
+              MO Center= -3.8D-02,  6.6D-01, -3.6D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.229878  1 C  pz                 7     -1.006575  1 C  px         
+     8     -0.938037  1 C  py                34     -0.749226  6 Cl s          
+     5     -0.588196  1 C  pz                 4      0.569305  1 C  py         
+    21      0.571690  4 H  s                 22      0.544940  4 H  s          
+    36     -0.530897  6 Cl py                24     -0.454012  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.22844407 y =   0.67569902 z =   0.64885758
+
+ moments of inertia (a.u.)
+ ------------------
+         486.385414347541          53.570582658449         -10.289530549911
+          53.570582658449          68.743198391026         -51.172342645397
+         -10.289530549911         -51.172342645397         457.770642959689
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.99   1.99  0.38  1.75  1.26  1.61
+    2 F    9     9.80   1.98  0.42  2.48  1.56  3.35
+    3 H    1     0.54   0.46  0.08
+    4 H    1     0.76   0.51  0.25
+    5 H    1     0.75   0.52  0.23
+    6 Cl  17    17.17   2.00  1.96  5.91  1.10  3.08  0.86  2.26
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.350340      0.000000      6.816000
+     1   0 1 0     -2.570539      0.000000     23.775158
+     1   0 0 1     -1.619388      0.000000     20.238065
+
+     2   2 0 0    -19.363623      0.000000     14.321969
+     2   1 1 0      0.680393      0.000000    -21.307712
+     2   1 0 1     -0.802395      0.000000      9.803316
+     2   0 2 0    -36.875723      0.000000    226.794662
+     2   0 1 1     -4.953602      0.000000     37.171560
+     2   0 0 2    -21.752092      0.000000     40.301173
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.478380   1.022959  -0.724628   -0.003213   0.027420   0.050168
+   2 F      -0.010728   4.408269   1.563710   -0.005199  -0.076658  -0.050580
+   3 H       0.252814   2.123350   0.573230   -0.017788  -0.096078  -0.023088
+   4 H       0.504727   0.985924  -2.344536    0.001036  -0.017710   0.075183
+   5 H      -2.265119   0.778242  -0.257639    0.094650  -0.017592   0.023742
+   6 Cl      0.664141  -1.524972   0.737729   -0.069484   0.180618  -0.075425
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     2
+ neb: final energy  -595.52305466661915     
+ neb: running bead                     3
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.60111102    1.01512118   -1.16587004     2.000
+     2    0.47928472    4.75756356    2.76931378     1.720
+     3   -0.16656769    2.64586493   -0.09736960     1.300
+     4    0.81912381    0.93848872   -2.54900859     1.300
+     5   -2.28856926    0.70155208   -0.15307208     1.300
+     6    0.77185190   -1.83441002    1.22566659     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     22,     0 )       0
+    2 (     28,     0 )       0
+    3 (      8,     0 )       0
+    4 (     12,     0 )       0
+    5 (     13,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      109
+ molecular surface =    105.721 angstrom**2
+ molecular volume  =     65.223 angstrom**3
+ G(cav/disp)       =      1.389 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     441.8s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     441.8s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5883210621  1.15D-02  2.79D-03    441.9
+                 2     -595.5883313218  1.57D-04  7.05D-05    442.0
+                 3     -595.5883313283  1.48D-05  9.65D-06    442.3
+                 4     -595.5883313270  3.05D-06  2.36D-06    442.4
+                 5     -595.5883313238  7.03D-07  5.75D-07    442.5
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5883313238
+ (electrostatic) solvation energy =       595.5883313238 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.588331323847
+      One-electron energy =  -1010.164560258677
+      Two-electron energy =    323.010345577721
+ Nuclear repulsion energy =     84.684193109747
+             COSMO energy =      6.881690247363
+
+        Time for solution =      0.7s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0591
+    2  -25.8083
+    3  -11.2329
+    4  -10.4505
+    5   -7.9141
+    6   -7.9115
+    7   -7.9114
+    8   -1.2350
+    9   -1.0664
+   10   -0.9322
+   11   -0.6835
+   12   -0.5594
+   13   -0.4457
+   14   -0.4261
+   15   -0.4168
+   16   -0.3456
+   17   -0.3450
+   18   -0.3284
+   19    0.1222
+   20    0.2545
+   21    0.3817
+   22    0.4258
+   23    0.7300
+   24    0.8097
+   25    0.8405
+   26    0.8795
+   27    0.9271
+   28    1.0488
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.235030D+00
+              MO Center=  2.5D-01,  2.5D+00,  1.5D+00, r^2= 3.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.828451  2 F  s                 10     -0.253181  2 F  s          
+    11      0.229366  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.066423D+00
+              MO Center=  1.6D-01, -4.3D-01,  2.6D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.471894  6 Cl s                 34      0.396317  6 Cl s          
+    26     -0.379079  6 Cl s                  6      0.359562  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.321642D-01
+              MO Center= -6.0D-02,  1.4D-01, -1.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.539937  1 C  s                 34     -0.367011  6 Cl s          
+    30     -0.331428  6 Cl s                 26      0.275816  6 Cl s          
+     2      0.182398  1 C  s                  1     -0.175937  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.835479D-01
+              MO Center= -2.6D-01,  4.7D-01, -6.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.309166  1 C  px                 7      0.277709  1 C  px         
+     5     -0.254796  1 C  pz                21      0.235427  4 H  s          
+     9     -0.231311  1 C  pz                23     -0.203513  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.593682D-01
+              MO Center= -2.1D-01,  5.5D-01, -2.9D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.315996  1 C  py                 8      0.273449  1 C  py         
+    19      0.236809  3 H  s                 20      0.178751  3 H  s          
+     5      0.172419  1 C  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-4.457184D-01
+              MO Center=  2.3D-01, -6.6D-01,  3.7D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.465888  6 Cl py                36      0.416404  6 Cl py         
+    28     -0.220166  6 Cl py                33     -0.207648  6 Cl pz         
+    37     -0.176980  6 Cl pz                 9      0.163303  1 C  pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.260824D-01
+              MO Center=  4.0D-01, -9.3D-01,  6.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.394473  6 Cl pz                31      0.389514  6 Cl px         
+    37     -0.370404  6 Cl pz                35      0.368289  6 Cl px         
+    29      0.183979  6 Cl pz                32     -0.184722  6 Cl py         
+    27     -0.181744  6 Cl px                36     -0.175675  6 Cl py         
+
+ Vector   15  Occ=2.000000D+00  E=-4.168072D-01
+              MO Center=  3.1D-01, -7.1D-01,  5.3D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.414929  6 Cl px                35      0.392088  6 Cl px         
+    33      0.306781  6 Cl pz                37      0.285636  6 Cl pz         
+    32      0.203433  6 Cl py                27     -0.193459  6 Cl px         
+    36      0.193739  6 Cl py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.455558D-01
+              MO Center=  2.5D-01,  2.5D+00,  1.5D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.618515  2 F  px                12      0.489889  2 F  px         
+    18     -0.169703  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.450413D-01
+              MO Center=  2.5D-01,  2.5D+00,  1.5D+00, r^2= 4.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.534072  2 F  py                13      0.422667  2 F  py         
+    18     -0.326807  2 F  pz                14     -0.259482  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.284080D-01
+              MO Center=  2.1D-01,  2.3D+00,  1.3D+00, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.486940  2 F  pz                14      0.393811  2 F  pz         
+    17      0.328118  2 F  py                20     -0.322874  3 H  s          
+     6      0.283586  1 C  s                 13      0.266646  2 F  py         
+     8      0.209237  1 C  py         
+
+ Vector   19  Occ=0.000000D+00  E= 1.221907D-01
+              MO Center= -1.5D-01,  1.9D-01, -3.2D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.563285  1 C  pz                 8     -0.510129  1 C  py         
+    36     -0.449539  6 Cl py                 7      0.408344  1 C  px         
+    37      0.363580  6 Cl pz                 6      0.316249  1 C  s          
+    34     -0.313174  6 Cl s                  4     -0.240455  1 C  py         
+     5      0.235747  1 C  pz                32     -0.219538  6 Cl py         
+
+ Vector   20  Occ=0.000000D+00  E= 2.545323D-01
+              MO Center= -4.2D-01,  3.9D-01, -6.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.741884  1 C  s                 24     -1.189368  5 H  s          
+    22     -1.118649  4 H  s                  8     -0.331427  1 C  py         
+     9     -0.166627  1 C  pz                 7     -0.152048  1 C  px         
+
+ Vector   21  Occ=0.000000D+00  E= 3.816685D-01
+              MO Center= -3.7D-01,  3.6D-01, -8.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      2.017607  4 H  s                 24     -1.936645  5 H  s          
+     7     -1.492675  1 C  px                 9      1.173832  1 C  pz         
+     3     -0.250457  1 C  px                 5      0.182796  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 4.257679D-01
+              MO Center= -1.1D-01,  1.3D+00, -1.1D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.046134  3 H  s                  6     -1.465250  1 C  s          
+     8     -0.950998  1 C  py                 9     -0.644696  1 C  pz         
+     7     -0.269075  1 C  px                15     -0.226252  2 F  s          
+    18      0.225320  2 F  pz                30     -0.225848  6 Cl s          
+     4     -0.218438  1 C  py                34      0.177780  6 Cl s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.300101D-01
+              MO Center=  5.6D-01, -1.2D+00,  8.0D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.662125  6 Cl s                 34     -1.598875  6 Cl s          
+    32     -0.391800  6 Cl py                26     -0.382534  6 Cl s          
+    36      0.307354  6 Cl py                20      0.279214  3 H  s          
+    33      0.246291  6 Cl pz                 6     -0.208533  1 C  s          
+    31      0.209440  6 Cl px                37     -0.190918  6 Cl pz         
+
+ Vector   24  Occ=0.000000D+00  E= 8.097127D-01
+              MO Center=  2.5D-01, -6.1D-01,  3.9D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.762853  6 Cl pz                37     -0.698312  6 Cl pz         
+    32      0.642662  6 Cl py                36     -0.572435  6 Cl py         
+    31      0.425811  6 Cl px                35     -0.380215  6 Cl px         
+    19      0.247853  3 H  s                  5      0.233104  1 C  pz         
+     9     -0.229114  1 C  pz                 4      0.221251  1 C  py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.405366D-01
+              MO Center=  4.2D-01, -9.6D-01,  6.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.008644  6 Cl px                35     -0.982164  6 Cl px         
+    37      0.703627  6 Cl pz                33     -0.687497  6 Cl pz         
+    24     -0.332186  5 H  s                 27     -0.287842  6 Cl px         
+    22      0.203618  4 H  s                 29      0.196186  6 Cl pz         
+    36     -0.193237  6 Cl py                32      0.168216  6 Cl py         
+
+ Vector   26  Occ=0.000000D+00  E= 8.794811D-01
+              MO Center=  1.2D-01, -3.4D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.172280  6 Cl py                34      0.998601  6 Cl s          
+    32     -0.886522  6 Cl py                 9     -0.703607  1 C  pz         
+    30     -0.703182  6 Cl s                 35     -0.516146  6 Cl px         
+     8      0.500795  1 C  py                37     -0.450336  6 Cl pz         
+     5      0.432388  1 C  pz                31      0.380442  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.270773D-01
+              MO Center= -2.0D-01, -4.3D-02, -3.9D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.069888  1 C  py                37     -0.754711  6 Cl pz         
+    34      0.711969  6 Cl s                  4     -0.553111  1 C  py         
+    33      0.522988  6 Cl pz                35     -0.519571  6 Cl px         
+    30     -0.509310  6 Cl s                 19     -0.456114  3 H  s          
+     7      0.414904  1 C  px                22     -0.370312  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.048821D+00
+              MO Center= -3.3D-01,  4.9D-01, -5.5D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8     -0.752988  1 C  py                 4      0.685145  1 C  py         
+     7      0.589617  1 C  px                 3     -0.529268  1 C  px         
+     6     -0.519450  1 C  s                  5     -0.453373  1 C  pz         
+    32     -0.415007  6 Cl py                36      0.371983  6 Cl py         
+    30     -0.311036  6 Cl s                 33      0.306771  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   0.39475261 y =   0.61950043 z =   1.14016610
+
+ moments of inertia (a.u.)
+ ------------------
+         673.456154872350          31.673042751469         -33.921400054872
+          31.673042751469         156.203878328633        -105.973118340149
+         -33.921400054872        -105.973118340149         566.782274543008
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.73   1.99  0.39  1.50  1.19  1.66
+    2 F    9     9.85   1.98  0.42  2.47  1.58  3.40
+    3 H    1     0.69   0.45  0.24
+    4 H    1     0.64   0.46  0.18
+    5 H    1     0.62   0.45  0.17
+    6 Cl  17    17.47   2.00  1.96  5.91  1.09  2.96  0.92  2.64
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -1.071026      0.000000     12.192366
+     1   0 1 0     -2.575101      0.000000     22.009734
+     1   0 0 1     -3.495181      0.000000     35.965486
+
+     2   2 0 0    -19.449195      0.000000     20.299530
+     2   1 1 0     -1.563774      0.000000     -8.486862
+     2   1 0 1     -2.658582      0.000000     30.511656
+     2   0 2 0    -41.091209      0.000000    275.472085
+     2   0 1 1    -11.151855      0.000000     70.496074
+     2   0 0 2    -26.656056      0.000000    109.246160
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.601111   1.015121  -1.165870   -0.031188  -0.014262  -0.073393
+   2 F       0.479285   4.757564   2.769314    0.001784   0.001478   0.007911
+   3 H      -0.166568   2.645865  -0.097370   -0.025150  -0.023677  -0.028425
+   4 H       0.819124   0.938489  -2.549009    0.020159   0.020962   0.043051
+   5 H      -2.288569   0.701552  -0.153072    0.047493   0.017791   0.051342
+   6 Cl      0.771852  -1.834410   1.225667   -0.013098  -0.002293  -0.000487
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     3
+ neb: final energy  -595.58833132384655     
+ neb: running bead                     4
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.58776837    0.99810783   -1.10005008     2.000
+     2    1.08484688    6.07287092    3.34456378     1.720
+     3   -0.26513179    2.75028036    0.09181675     1.300
+     4    0.76758174    0.96387294   -2.66843711     1.300
+     5   -2.63909943    0.67977455   -0.76384691     1.300
+     6    0.98504080   -2.63623008    1.49035492     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     23,     0 )       0
+    2 (     31,     0 )       0
+    3 (     15,     0 )       0
+    4 (     12,     0 )       0
+    5 (     16,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      125
+ molecular surface =    117.161 angstrom**2
+ molecular volume  =     71.466 angstrom**3
+ G(cav/disp)       =      1.446 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     442.8s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     442.8s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5797083643  1.15D-02  4.40D-03    442.8
+                 2     -595.5797191190  1.86D-04  1.00D-04    442.9
+                 3     -595.5797191274  2.73D-05  1.60D-05    443.2
+                 4     -595.5797191249  5.31D-06  4.08D-06    443.4
+                 5     -595.5797191236  1.24D-06  1.04D-06    443.5
+                 6     -595.5797191278  3.21D-07  2.78D-07    443.6
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5797191278
+ (electrostatic) solvation energy =       595.5797191278 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.579719127829
+      One-electron energy =   -978.546817684904
+      Two-electron energy =    307.354510250522
+ Nuclear repulsion energy =     69.280844584199
+             COSMO energy =      6.331743722354
+
+        Time for solution =      0.9s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0509
+    2  -25.7713
+    3  -11.3150
+    4  -10.4387
+    5   -7.9019
+    6   -7.9003
+    7   -7.9003
+    8   -1.2084
+    9   -1.0161
+   10   -0.9562
+   11   -0.6698
+   12   -0.5874
+   13   -0.4219
+   14   -0.4158
+   15   -0.4150
+   16   -0.3188
+   17   -0.3187
+   18   -0.3125
+   19    0.0382
+   20    0.2499
+   21    0.3090
+   22    0.3386
+   23    0.7148
+   24    0.7939
+   25    0.8143
+   26    0.8759
+   27    0.9355
+   28    0.9994
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.208441D+00
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.840041  2 F  s                 10     -0.254252  2 F  s          
+    11      0.226369  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.016085D+00
+              MO Center=  3.0D-01, -8.7D-01,  4.4D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.499119  6 Cl s                 34      0.452938  6 Cl s          
+    26     -0.403423  6 Cl s                  6      0.308239  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.562112D-01
+              MO Center= -1.3D-01,  1.5D-01, -2.4D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.548794  1 C  s                 34     -0.298732  6 Cl s          
+    30     -0.285971  6 Cl s                 26      0.239416  6 Cl s          
+     2      0.203133  1 C  s                  1     -0.184509  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.698048D-01
+              MO Center= -3.2D-01,  4.9D-01, -7.4D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.345901  1 C  px                 7      0.283163  1 C  px         
+    21      0.238749  4 H  s                  5     -0.231486  1 C  pz         
+    23     -0.203293  5 H  s                  9     -0.188046  1 C  pz         
+
+ Vector   12  Occ=2.000000D+00  E=-5.874348D-01
+              MO Center= -3.4D-01,  7.2D-01, -4.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.294936  1 C  py                19      0.253182  3 H  s          
+     8      0.243686  1 C  py                 5      0.240219  1 C  pz         
+    20      0.200751  3 H  s                  9      0.193932  1 C  pz         
+     3      0.164231  1 C  px                23     -0.150475  5 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-4.218928D-01
+              MO Center=  3.9D-01, -1.1D+00,  5.7D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.442011  6 Cl py                36      0.428905  6 Cl py         
+    33     -0.218204  6 Cl pz                37     -0.211691  6 Cl pz         
+    28     -0.210268  6 Cl py         
+
+ Vector   14  Occ=2.000000D+00  E=-4.158382D-01
+              MO Center=  5.2D-01, -1.4D+00,  7.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.477381  6 Cl px                35      0.456030  6 Cl px         
+    33     -0.330597  6 Cl pz                37     -0.315542  6 Cl pz         
+    27     -0.223665  6 Cl px                29      0.154894  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.150184D-01
+              MO Center=  5.1D-01, -1.4D+00,  7.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.396408  6 Cl pz                37      0.378987  6 Cl pz         
+    32      0.303531  6 Cl py                31      0.293142  6 Cl px         
+    36      0.288343  6 Cl py                35      0.280319  6 Cl px         
+    29     -0.185939  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.187694D-01
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 4.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.618759  2 F  px                12      0.483463  2 F  px         
+    18     -0.150439  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.187011D-01
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.461323  2 F  py                18     -0.456239  2 F  pz         
+    13      0.360484  2 F  py                14     -0.356469  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.124830D-01
+              MO Center=  5.6D-01,  3.2D+00,  1.7D+00, r^2= 6.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.431832  2 F  py                18      0.429383  2 F  pz         
+    13      0.335434  2 F  py                14      0.333368  2 F  pz         
+    20     -0.238016  3 H  s                 16      0.192450  2 F  px         
+     6      0.175292  1 C  s          
+
+ Vector   19  Occ=0.000000D+00  E= 3.815898D-02
+              MO Center= -1.2D-01,  1.2D-01, -2.8D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.496050  1 C  py                 9     -0.416979  1 C  pz         
+     6     -0.324528  1 C  s                 36      0.304750  6 Cl py         
+     4      0.284755  1 C  py                 7     -0.270006  1 C  px         
+     5     -0.237644  1 C  pz                32      0.210861  6 Cl py         
+    37     -0.210151  6 Cl pz                 3     -0.153585  1 C  px         
+
+ Vector   20  Occ=0.000000D+00  E= 2.498518D-01
+              MO Center= -5.5D-01,  4.6D-01, -8.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.724482  1 C  s                 24     -1.213333  5 H  s          
+    22     -1.118615  4 H  s                  9     -0.392692  1 C  pz         
+     7     -0.278458  1 C  px                20     -0.196327  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.089661D-01
+              MO Center= -1.7D-01,  1.3D+00, -1.8D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.763679  3 H  s                  6     -0.948605  1 C  s          
+     8     -0.873689  1 C  py                 9     -0.533813  1 C  pz         
+     7     -0.368022  1 C  px                24     -0.285174  5 H  s          
+     4     -0.236476  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 3.386031D-01
+              MO Center= -4.3D-01,  4.4D-01, -1.0D+00, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.691994  4 H  s                 24     -1.525288  5 H  s          
+     7     -1.306980  1 C  px                 9      0.867563  1 C  pz         
+     3     -0.274484  1 C  px                20     -0.269260  3 H  s          
+     5      0.179684  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.148453D-01
+              MO Center=  5.7D-01, -1.6D+00,  8.5D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.755598  6 Cl s                 34     -1.641883  6 Cl s          
+    26     -0.412315  6 Cl s                 32     -0.251028  6 Cl py         
+    36      0.217686  6 Cl py                 4     -0.170185  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 7.939116D-01
+              MO Center=  2.2D-01, -7.4D-01,  3.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.757444  6 Cl pz                37     -0.683168  6 Cl pz         
+    32      0.521188  6 Cl py                36     -0.461609  6 Cl py         
+     9     -0.405581  1 C  pz                31      0.371239  6 Cl px         
+     5      0.339064  1 C  pz                35     -0.334942  6 Cl px         
+     8     -0.315903  1 C  py                19      0.277924  3 H  s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.142965D-01
+              MO Center=  4.5D-01, -1.2D+00,  6.4D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.004741  6 Cl px                35     -0.922664  6 Cl px         
+    33     -0.566087  6 Cl pz                37      0.525695  6 Cl pz         
+     7     -0.475351  1 C  px                27     -0.291450  6 Cl px         
+     9      0.286847  1 C  pz                21      0.207880  4 H  s          
+    24     -0.195378  5 H  s                  3      0.189042  1 C  px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.759176D-01
+              MO Center=  1.9D-01, -7.4D-01,  2.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -1.076033  6 Cl py                32      1.017402  6 Cl py         
+     9      0.470188  1 C  pz                34     -0.400461  6 Cl s          
+    21      0.379134  4 H  s                 23      0.351533  5 H  s          
+    30      0.339106  6 Cl s                 28     -0.288076  6 Cl py         
+    35      0.265956  6 Cl px                 5     -0.250176  1 C  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.354855D-01
+              MO Center=  2.7D-02, -4.0D-01, -7.8D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -0.744603  6 Cl pz                 8      0.707330  1 C  py         
+    33      0.692602  6 Cl pz                 9      0.529344  1 C  pz         
+    35     -0.502172  6 Cl px                 5     -0.476625  1 C  pz         
+    31      0.464142  6 Cl px                 7      0.440755  1 C  px         
+    19     -0.405828  3 H  s                  3     -0.359658  1 C  px         
+
+ Vector   28  Occ=0.000000D+00  E= 9.993640D-01
+              MO Center= -2.4D-01,  5.2D-01, -5.5D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.947508  1 C  py                 4     -0.790957  1 C  py         
+     9     -0.643732  1 C  pz                 5      0.551363  1 C  pz         
+     7      0.426036  1 C  px                21     -0.333463  4 H  s          
+    32      0.328235  6 Cl py                 6      0.321978  1 C  s          
+    19     -0.302589  3 H  s                 34      0.254269  6 Cl s          
+
+
+ center of mass
+ --------------
+ x =   0.66457498 y =   0.57391049 z =   1.43628221
+
+ moments of inertia (a.u.)
+ ------------------
+        1112.098147500468           0.793552559485         -62.117928284108
+           0.793552559485         207.810914631725        -175.583250237188
+         -62.117928284108        -175.583250237188         979.584728839225
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.41   1.99  0.41  1.39  1.16  1.46
+    2 F    9     9.95   1.98  0.41  2.48  1.60  3.47
+    3 H    1     0.71   0.44  0.27
+    4 H    1     0.65   0.44  0.20
+    5 H    1     0.65   0.44  0.21
+    6 Cl  17    17.65   2.00  1.96  5.91  1.08  2.92  0.95  2.83
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -2.124797      0.000000     20.846056
+     1   0 1 0     -3.275046      0.000000     20.222502
+     1   0 0 1     -4.898247      0.000000     45.496340
+
+     2   2 0 0    -20.167069      0.000000     36.784378
+     2   1 1 0     -5.267454      0.000000      9.844449
+     2   1 0 1     -4.554245      0.000000     61.434812
+     2   0 2 0    -58.239267      0.000000    464.995407
+     2   0 1 1    -17.986303      0.000000    106.581755
+     2   0 0 2    -30.606729      0.000000    153.407754
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.587768   0.998108  -1.100050    0.001720  -0.050100  -0.051637
+   2 F       1.084847   6.072871   3.344564    0.004812   0.010246   0.011208
+   3 H      -0.265132   2.750280   0.091817   -0.017176   0.029590  -0.001072
+   4 H       0.767582   0.963873  -2.668437    0.024387   0.023380  -0.007599
+   5 H      -2.639099   0.679775  -0.763847   -0.026722   0.022465   0.026270
+   6 Cl      0.985041  -2.636230   1.490355    0.012980  -0.035580   0.022830
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     4
+ neb: final energy  -595.57971912782864     
+ neb: running bead                     5
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.55305445    0.95116350   -1.05316203     2.000
+     2    1.04817871    7.51122279    3.51110909     1.720
+     3   -0.03531265    2.94498963    0.39355610     1.300
+     4    0.75064345    0.97712051   -2.68227070     1.300
+     5   -2.67520373    0.37665420   -1.90883693     1.300
+     6    1.00949203   -3.08396362    1.48498622     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     21,     0 )       0
+    2 (     32,     0 )       0
+    3 (     17,     0 )       0
+    4 (     14,     0 )       0
+    5 (     17,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      129
+ molecular surface =    127.939 angstrom**2
+ molecular volume  =     77.189 angstrom**3
+ G(cav/disp)       =      1.500 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     443.8s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     443.8s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5170991923  1.07D-02  3.44D-03    443.9
+                 2     -595.5171102083  5.94D-04  4.29D-04    444.0
+                 3     -595.5171103671  1.62D-04  1.25D-04    444.3
+                 4     -595.5171103781  4.64D-05  3.61D-05    444.5
+                 5     -595.5171103784  1.33D-05  1.04D-05    444.7
+                 6     -595.5171103787  3.83D-06  2.99D-06    444.8
+                 7     -595.5171103766  1.10D-06  8.66D-07    445.0
+                 8     -595.5171103746  3.17D-07  2.41D-07    445.1
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5171103746
+ (electrostatic) solvation energy =       595.5171103746 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.517110374619
+      One-electron energy =   -962.830332659606
+      Two-electron energy =    299.672262173447
+ Nuclear repulsion energy =     61.692231846395
+             COSMO energy =      5.948728265145
+
+        Time for solution =      1.3s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0453
+    2  -25.7522
+    3  -11.3533
+    4  -10.4328
+    5   -7.8960
+    6   -7.8947
+    7   -7.8946
+    8   -1.1973
+    9   -1.0013
+   10   -0.9371
+   11   -0.5999
+   12   -0.5858
+   13   -0.4127
+   14   -0.4113
+   15   -0.4109
+   16   -0.3065
+   17   -0.3065
+   18   -0.3048
+   19    0.0099
+   20    0.1932
+   21    0.2666
+   22    0.2963
+   23    0.7116
+   24    0.8001
+   25    0.8175
+   26    0.8852
+   27    0.9343
+   28    1.0051
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.197316D+00
+              MO Center=  5.5D-01,  4.0D+00,  1.9D+00, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.842710  2 F  s                 10     -0.254355  2 F  s          
+    11      0.224797  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.001275D+00
+              MO Center=  4.5D-01, -1.4D+00,  6.2D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.544456  6 Cl s                 34      0.508473  6 Cl s          
+    26     -0.443128  6 Cl s                  6      0.198415  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.371093D-01
+              MO Center= -1.6D-01,  3.4D-01, -6.0D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.607014  1 C  s                  2      0.216706  1 C  s          
+     1     -0.199496  1 C  s                 34     -0.194262  6 Cl s          
+    30     -0.182637  6 Cl s                 21      0.161142  4 H  s          
+    26      0.154000  6 Cl s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.998513D-01
+              MO Center= -5.1D-01,  4.1D-01, -7.9D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.389253  1 C  px                 7      0.324018  1 C  px         
+    23     -0.224588  5 H  s                 21      0.200703  4 H  s          
+    24     -0.193431  5 H  s                 22      0.153659  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.857781D-01
+              MO Center= -1.8D-01,  8.3D-01, -3.5D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.326771  1 C  pz                 9      0.288139  1 C  pz         
+    19      0.229178  3 H  s                  4      0.218609  1 C  py         
+    20      0.216483  3 H  s                  8      0.208029  1 C  py         
+
+ Vector   13  Occ=2.000000D+00  E=-4.127052D-01
+              MO Center=  4.3D-01, -1.4D+00,  6.3D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.423556  6 Cl pz                37      0.415528  6 Cl pz         
+    32     -0.298466  6 Cl py                36     -0.299249  6 Cl py         
+    29     -0.200609  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.112757D-01
+              MO Center=  5.3D-01, -1.6D+00,  7.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.561207  6 Cl px                35      0.541091  6 Cl px         
+    27     -0.263559  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-4.108650D-01
+              MO Center=  5.2D-01, -1.6D+00,  7.5D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.422790  6 Cl py                36      0.411116  6 Cl py         
+    33      0.369971  6 Cl pz                37      0.353273  6 Cl pz         
+    28     -0.199487  6 Cl py                29     -0.172930  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.065244D-01
+              MO Center=  5.5D-01,  4.0D+00,  1.9D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.597649  2 F  px                12      0.462976  2 F  px         
+    17     -0.220707  2 F  py                13     -0.171024  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.065075D-01
+              MO Center=  5.5D-01,  4.0D+00,  1.9D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.533296  2 F  pz                14      0.413112  2 F  pz         
+    17     -0.294947  2 F  py                16     -0.229993  2 F  px         
+    13     -0.228546  2 F  py                12     -0.178188  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.047988D-01
+              MO Center=  5.5D-01,  4.0D+00,  1.8D+00, r^2= 5.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.535768  2 F  py                13      0.413535  2 F  py         
+    18      0.347552  2 F  pz                14      0.268167  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 9.896083D-03
+              MO Center= -1.3D-01,  7.9D-02, -2.6D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.490319  1 C  py                 6     -0.419074  1 C  s          
+     9     -0.350016  1 C  pz                 4      0.303922  1 C  py         
+    36      0.267499  6 Cl py                 5     -0.220412  1 C  pz         
+    32      0.205034  6 Cl py                 7     -0.168940  1 C  px         
+    37     -0.164680  6 Cl pz         
+
+ Vector   20  Occ=0.000000D+00  E= 1.932350D-01
+              MO Center= -4.4D-01,  1.0D+00, -2.7D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.222488  1 C  s                 20     -1.061736  3 H  s          
+    24     -0.768565  5 H  s                  8      0.482885  1 C  py         
+     7     -0.280251  1 C  px                22     -0.229634  4 H  s          
+     4      0.184339  1 C  py         
+
+ Vector   21  Occ=0.000000D+00  E= 2.665762D-01
+              MO Center= -8.7D-01,  6.1D-01, -6.2D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.344539  5 H  s                 20     -0.888926  3 H  s          
+     7      0.748388  1 C  px                 9      0.620730  1 C  pz         
+     8      0.575309  1 C  py                 6     -0.397390  1 C  s          
+     3      0.231261  1 C  px                 5      0.188575  1 C  pz         
+     4      0.182725  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 2.963053D-01
+              MO Center=  3.4D-01,  5.1D-01, -1.4D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.903456  4 H  s                  6     -1.070150  1 C  s          
+     9      0.821238  1 C  pz                 7     -0.786339  1 C  px         
+     3     -0.202058  1 C  px                 5      0.202522  1 C  pz         
+    24     -0.197257  5 H  s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.116178D-01
+              MO Center=  5.8D-01, -1.7D+00,  8.4D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.767414  6 Cl s                 34     -1.641764  6 Cl s          
+    26     -0.417597  6 Cl s                 32     -0.199303  6 Cl py         
+    36      0.184763  6 Cl py                 4     -0.183090  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.001226D-01
+              MO Center=  2.7D-01, -1.0D+00,  4.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.801973  6 Cl px                35     -0.727338  6 Cl px         
+    33     -0.650436  6 Cl pz                37      0.591535  6 Cl pz         
+     7     -0.455562  1 C  px                 9      0.404936  1 C  pz         
+     3      0.329419  1 C  px                21      0.317704  4 H  s          
+     5     -0.274655  1 C  pz                27     -0.233642  6 Cl px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.174735D-01
+              MO Center=  4.6D-01, -1.4D+00,  6.5D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.724723  6 Cl pz                37     -0.674785  6 Cl pz         
+    32      0.666125  6 Cl py                31      0.636249  6 Cl px         
+    36     -0.617059  6 Cl py                35     -0.592434  6 Cl px         
+     9     -0.222852  1 C  pz                29     -0.209877  6 Cl pz         
+    28     -0.192989  6 Cl py                27     -0.184243  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.852182D-01
+              MO Center=  4.0D-01, -1.3D+00,  5.6D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.965738  6 Cl py                36     -0.941675  6 Cl py         
+    33     -0.527907  6 Cl pz                37      0.511191  6 Cl pz         
+    31     -0.391363  6 Cl px                35      0.382471  6 Cl px         
+    28     -0.276959  6 Cl py                30      0.243018  6 Cl s          
+    34     -0.243676  6 Cl s                  4     -0.210038  1 C  py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.343284D-01
+              MO Center= -1.4D-01, -1.3D-01, -2.7D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.869631  1 C  px                 9     -0.849018  1 C  pz         
+    35     -0.550406  6 Cl px                 5      0.535429  1 C  pz         
+     3     -0.524023  1 C  px                31      0.511678  6 Cl px         
+    37      0.465567  6 Cl pz                21     -0.459217  4 H  s          
+    33     -0.448530  6 Cl pz                 6      0.245038  1 C  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.005064D+00
+              MO Center= -3.7D-01,  7.2D-01, -6.6D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.735410  1 C  pz                 4      0.630236  1 C  py         
+     7      0.616651  1 C  px                 8     -0.615996  1 C  py         
+     3     -0.519667  1 C  px                 5     -0.508944  1 C  pz         
+    34     -0.496653  6 Cl s                 23      0.414415  5 H  s          
+    30      0.376717  6 Cl s                 19      0.311969  3 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.67549125 y =   0.73350321 z =   1.47505876
+
+ moments of inertia (a.u.)
+ ------------------
+        1573.629100663007           0.166765295551         -63.691550171317
+           0.166765295551         222.083515030906        -252.030769266237
+         -63.691550171317        -252.030769266237        1424.508776731977
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.34   1.99  0.40  1.28  1.21  1.47
+    2 F    9     9.99   1.98  0.41  2.48  1.61  3.51
+    3 H    1     0.66   0.33  0.33
+    4 H    1     0.66   0.45  0.21
+    5 H    1     0.66   0.37  0.28
+    6 Cl  17    17.70   2.00  1.96  5.91  1.08  2.91  0.95  2.88
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -2.163817      0.000000     21.316773
+     1   0 1 0     -4.363450      0.000000     25.179369
+     1   0 0 1     -5.437358      0.000000     46.328224
+
+     2   2 0 0    -20.571672      0.000000     36.769011
+     2   1 1 0     -5.802205      0.000000     14.398486
+     2   1 0 1     -3.585286      0.000000     65.180755
+     2   0 2 0    -79.964890      0.000000    684.648217
+     2   0 1 1    -23.681959      0.000000    151.309334
+     2   0 0 2    -31.578487      0.000000    166.087135
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.553054   0.951163  -1.053162    0.025618  -0.057701   0.011249
+   2 F       1.048179   7.511223   3.511109    0.001193   0.005530   0.003927
+   3 H      -0.035313   2.944990   0.393556    0.024801   0.081705   0.036099
+   4 H       0.750643   0.977121  -2.682271    0.000665   0.016618  -0.023941
+   5 H      -2.675204   0.376654  -1.908837   -0.066212  -0.010602  -0.049790
+   6 Cl      1.009492  -3.083964   1.484986    0.013935  -0.035551   0.022456
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     5
+ neb: final energy  -595.51711037461860     
+ neb: running bead                     6
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.64377394    0.91287291   -1.17815120     2.000
+     2    1.59612121    8.64946468    4.15761087     1.720
+     3    0.20552330    3.35264259    0.59542634     1.300
+     4    0.77034508    1.00119556   -2.71766382     1.300
+     5   -3.02699600   -0.03554852   -2.31745830     1.300
+     6    1.54362651   -4.07141834    1.75319470     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     22,     0 )       0
+    4 (     12,     0 )       0
+    5 (     20,     0 )       0
+    6 (     30,     0 )       0
+ number of -cosmo- surface points =      142
+ molecular surface =    142.357 angstrom**2
+ molecular volume  =     85.658 angstrom**3
+ G(cav/disp)       =      1.572 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     445.3s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     445.3s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.3731914084  2.51D-02  1.03D-02    445.4
+                 2     -595.3732494204  1.12D-03  5.05D-04    445.5
+                 3     -595.3732497717  1.81D-04  1.05D-04    445.7
+                 4     -595.3732497830  4.07D-05  2.86D-05    446.0
+                 5     -595.3732497899  1.12D-05  8.34D-06    446.2
+                 6     -595.3732498133  3.35D-06  2.48D-06    446.3
+                 7     -595.3732498001  1.03D-06  7.24D-07    446.5
+                 8     -595.3732497957  3.62D-07  2.45D-07    446.5
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.3732497957
+ (electrostatic) solvation energy =       595.3732497957 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.373249795704
+      One-electron energy =   -943.194882703933
+      Two-electron energy =    290.322102220302
+ Nuclear repulsion energy =     51.562419158806
+             COSMO energy =      5.937111529121
+
+        Time for solution =      1.2s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9932
+    2  -25.7450
+    3  -11.3984
+    4  -10.3819
+    5   -7.8449
+    6   -7.8446
+    7   -7.8445
+    8   -1.1927
+    9   -0.9565
+   10   -0.9285
+   11   -0.5817
+   12   -0.5324
+   13   -0.3771
+   14   -0.3756
+   15   -0.3739
+   16   -0.3016
+   17   -0.3016
+   18   -0.3013
+   19   -0.0287
+   20    0.0699
+   21    0.1771
+   22    0.2829
+   23    0.7113
+   24    0.8255
+   25    0.8364
+   26    0.8560
+   27    0.9059
+   28    0.9929
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.192674D+00
+              MO Center=  8.4D-01,  4.6D+00,  2.2D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843328  2 F  s                 10     -0.254356  2 F  s          
+    11      0.224313  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.564673D-01
+              MO Center=  7.7D-01, -2.0D+00,  8.5D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.547283  6 Cl s                 34      0.546177  6 Cl s          
+    26     -0.455604  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.285417D-01
+              MO Center= -1.3D-01,  3.9D-01, -8.1D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.620137  1 C  s                  2      0.230021  1 C  s          
+     1     -0.204812  1 C  s                 21      0.192051  4 H  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.816881D-01
+              MO Center= -5.8D-01,  3.9D-01, -8.0D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.359681  1 C  px                 7      0.312273  1 C  px         
+     6     -0.235492  1 C  s                 21      0.218179  4 H  s          
+    24     -0.194091  5 H  s                  5     -0.183858  1 C  pz         
+    22      0.173113  4 H  s                 23     -0.168185  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.323897D-01
+              MO Center= -2.9D-01,  8.3D-01, -3.8D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.303692  1 C  pz                 5      0.287652  1 C  pz         
+    20      0.246294  3 H  s                  8      0.244463  1 C  py         
+     4      0.210509  1 C  py                19      0.187587  3 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-3.770677D-01
+              MO Center=  8.2D-01, -2.2D+00,  9.3D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.511234  6 Cl px                31      0.495810  6 Cl px         
+    27     -0.236067  6 Cl px                36      0.197346  6 Cl py         
+    32      0.189716  6 Cl py                37     -0.179468  6 Cl pz         
+    33     -0.173005  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-3.756175D-01
+              MO Center=  8.1D-01, -2.1D+00,  9.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.543733  6 Cl pz                33      0.526945  6 Cl pz         
+    29     -0.250985  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-3.739209D-01
+              MO Center=  7.8D-01, -2.1D+00,  8.8D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.523635  6 Cl py                32      0.501143  6 Cl py         
+    28     -0.239482  6 Cl py                35     -0.217717  6 Cl px         
+    31     -0.208150  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.016048D-01
+              MO Center=  8.4D-01,  4.6D+00,  2.2D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.499716  2 F  px                12      0.386002  2 F  px         
+    17     -0.312032  2 F  py                18      0.279721  2 F  pz         
+    13     -0.241031  2 F  py                14      0.216066  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.016030D-01
+              MO Center=  8.4D-01,  4.6D+00,  2.2D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.473644  2 F  pz                16     -0.396164  2 F  px         
+    14      0.365863  2 F  pz                12     -0.306016  2 F  px         
+    17     -0.209855  2 F  py                13     -0.162104  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.012998D-01
+              MO Center=  8.4D-01,  4.6D+00,  2.2D+00, r^2= 4.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.532691  2 F  py                13      0.411243  2 F  py         
+    18      0.350245  2 F  pz                14      0.270386  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-2.870300D-02
+              MO Center= -2.9D-01,  4.2D-01, -4.1D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.411231  1 C  s                  8     -0.410494  1 C  py         
+     9      0.337033  1 C  pz                20     -0.308442  3 H  s          
+     4     -0.267097  1 C  py                24     -0.237602  5 H  s          
+     5      0.231109  1 C  pz                 7      0.151105  1 C  px         
+
+ Vector   20  Occ=0.000000D+00  E= 6.989421D-02
+              MO Center= -3.8D-01,  1.0D+00, -3.0D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.730889  3 H  s                  6     -0.605369  1 C  s          
+     8     -0.462098  1 C  py                24      0.464016  5 H  s          
+     4     -0.252843  1 C  py                 7      0.249032  1 C  px         
+    19      0.189647  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 1.770801D-01
+              MO Center= -9.5D-01,  4.3D-01, -8.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.030169  5 H  s                 20     -0.581497  3 H  s          
+     7      0.557620  1 C  px                 9      0.467668  1 C  pz         
+     8      0.423912  1 C  py                 6     -0.340449  1 C  s          
+     3      0.251047  1 C  px                 5      0.200885  1 C  pz         
+     4      0.197298  1 C  py                23      0.157523  5 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 2.829325D-01
+              MO Center=  3.9D-01,  5.3D-01, -1.4D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.896009  4 H  s                  6     -1.186705  1 C  s          
+     7     -0.754772  1 C  px                 9      0.754666  1 C  pz         
+     3     -0.211502  1 C  px                 5      0.193868  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.113060D-01
+              MO Center=  6.7D-01, -1.8D+00,  7.0D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.722581  6 Cl s                 34     -1.580700  6 Cl s          
+    26     -0.413320  6 Cl s                  4     -0.288692  1 C  py         
+     5      0.183665  1 C  pz                 8      0.158340  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.254564D-01
+              MO Center=  6.1D-01, -1.7D+00,  6.9D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.795394  6 Cl py                36     -0.702187  6 Cl py         
+    33     -0.589470  6 Cl pz                37      0.523601  6 Cl pz         
+    30     -0.495969  6 Cl s                 34      0.478840  6 Cl s          
+     4     -0.416545  1 C  py                 8      0.286882  1 C  py         
+     7     -0.265720  1 C  px                 3      0.243983  1 C  px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.364093D-01
+              MO Center=  3.8D-01, -1.2D+00,  3.8D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.782721  6 Cl px                35     -0.715079  6 Cl px         
+     9      0.601409  1 C  pz                33     -0.564672  6 Cl pz         
+    37      0.521307  6 Cl pz                 7     -0.499976  1 C  px         
+     5     -0.429074  1 C  pz                21      0.333161  4 H  s          
+     3      0.301355  1 C  px                27     -0.228163  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.560095D-01
+              MO Center=  7.8D-01, -2.1D+00,  8.7D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.726688  6 Cl px                32      0.709154  6 Cl py         
+    33      0.676664  6 Cl pz                35     -0.676592  6 Cl px         
+    36     -0.659526  6 Cl py                37     -0.629891  6 Cl pz         
+    27     -0.210705  6 Cl px                28     -0.205664  6 Cl py         
+    29     -0.196197  6 Cl pz                 9     -0.168366  1 C  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.059410D-01
+              MO Center=  2.1D-02, -5.0D-01,  2.6D-02, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.844372  1 C  pz                 7     -0.739086  1 C  px         
+     5     -0.541683  1 C  pz                33      0.537874  6 Cl pz         
+    31     -0.528962  6 Cl px                37     -0.516761  6 Cl pz         
+    35      0.511744  6 Cl px                21      0.449639  4 H  s          
+     3      0.444669  1 C  px                 6     -0.246469  1 C  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.928608D-01
+              MO Center= -3.8D-01,  6.4D-01, -4.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20     -0.929827  3 H  s                 24      0.896485  5 H  s          
+     7      0.879518  1 C  px                 8      0.857946  1 C  py         
+     9      0.642691  1 C  pz                 4     -0.590044  1 C  py         
+     3     -0.567981  1 C  px                19      0.478557  3 H  s          
+     5     -0.448115  1 C  pz                23     -0.373207  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   1.08000211 y =   0.54006865 z =   1.76375746
+
+ moments of inertia (a.u.)
+ ------------------
+        2254.343474664057           3.198861614538        -103.476773566914
+           3.198861614538         317.236269524721        -354.325797180546
+        -103.476773566914        -354.325797180546        2069.308896227335
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.24   1.99  0.41  1.14  1.28  1.43
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.51
+    3 H    1     0.58   0.21  0.37
+    4 H    1     0.65   0.46  0.19
+    5 H    1     0.60   0.26  0.34
+    6 Cl  17    17.93   2.00  1.96  5.91  1.05  2.92  0.99  3.10
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -3.628386      0.000000     34.692970
+     1   0 1 0     -3.503943      0.000000     18.426597
+     1   0 0 1     -7.053581      0.000000     55.714205
+
+     2   2 0 0    -22.701681      0.000000     75.720779
+     2   1 1 0     -7.392517      0.000000     15.451423
+     2   1 0 1     -6.841322      0.000000    115.325731
+     2   0 2 0   -105.972310      0.000000    972.362646
+     2   0 1 1    -29.456532      0.000000    195.208868
+     2   0 0 2    -37.178727      0.000000    229.263395
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.643774   0.912873  -1.178151    0.043408  -0.065423  -0.001648
+   2 F       1.596121   8.649465   4.157611    0.000232   0.000849   0.000569
+   3 H       0.205523   3.352643   0.595426    0.032770   0.084355   0.040407
+   4 H       0.770345   1.001196  -2.717664    0.000009   0.016908  -0.013676
+   5 H      -3.026996  -0.035549  -2.317458   -0.080606  -0.024391  -0.056175
+   6 Cl      1.543627  -4.071418   1.753195    0.004187  -0.012298   0.030522
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     6
+ neb: final energy  -595.37324979570394     
+ neb: running bead                     7
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.61371235    0.83946612   -1.23698559     2.000
+     2    1.93657590    9.86835930    4.93407607     1.720
+     3    0.35445377    3.73911677    0.91669878     1.300
+     4    0.76523861    0.98122738   -2.72695727     1.300
+     5   -3.33580653   -0.06679968   -2.80413627     1.300
+     6    2.00632986   -4.98770043    2.45789318     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     27,     0 )       0
+    2 (     32,     0 )       0
+    3 (     23,     0 )       0
+    4 (     12,     0 )       0
+    5 (     21,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      147
+ molecular surface =    153.011 angstrom**2
+ molecular volume  =     91.787 angstrom**3
+ G(cav/disp)       =      1.625 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     446.8s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     446.8s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.2623289389  8.37D-03  3.53D-03    446.8
+                 2     -595.2623366894  3.18D-04  2.04D-04    447.0
+                 3     -595.2623367359  1.14D-04  8.61D-05    447.3
+                 4     -595.2623367399  4.90D-05  3.84D-05    447.5
+                 5     -595.2623367396  2.23D-05  1.75D-05    447.8
+                 6     -595.2623367395  1.02D-05  8.03D-06    447.9
+                 7     -595.2623367408  4.76D-06  3.71D-06    448.1
+                 8     -595.2623367311  2.19D-06  1.73D-06    448.3
+                 9     -595.2623367359  1.02D-06  8.11D-07    448.4
+                10     -595.2623367335  4.83D-07  3.99D-07    448.5
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.2623367335
+ (electrostatic) solvation energy =       595.2623367335 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.262336733522
+      One-electron energy =   -929.107072632013
+      Two-electron energy =    283.505926508891
+ Nuclear repulsion energy =     44.312349140127
+             COSMO energy =      6.026460249473
+
+        Time for solution =      1.7s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9799
+    2  -25.7450
+    3  -11.3859
+    4  -10.3693
+    5   -7.8322
+    6   -7.8322
+    7   -7.8322
+    8   -1.1930
+    9   -0.9473
+   10   -0.9117
+   11   -0.5439
+   12   -0.4619
+   13   -0.3695
+   14   -0.3693
+   15   -0.3686
+   16   -0.3019
+   17   -0.3019
+   18   -0.3019
+   19   -0.0553
+   20    0.0370
+   21    0.1092
+   22    0.3024
+   23    0.7241
+   24    0.8325
+   25    0.8594
+   26    0.8652
+   27    0.8885
+   28    0.9765
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.193010D+00
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843398  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224245  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.473271D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 8.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.564146  6 Cl s                 30      0.554901  6 Cl s          
+    26     -0.465134  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.117220D-01
+              MO Center= -9.0D-02,  4.7D-01, -9.6D-01, r^2= 8.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.613464  1 C  s                  2      0.238193  1 C  s          
+    21      0.221302  4 H  s                  1     -0.206546  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.438800D-01
+              MO Center= -5.7D-01,  4.3D-01, -7.2D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.363273  1 C  s                  3     -0.324922  1 C  px         
+     7     -0.281642  1 C  px                 5      0.238250  1 C  pz         
+    21     -0.218901  4 H  s                 24      0.189776  5 H  s          
+     9      0.183468  1 C  pz                22     -0.180188  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-4.619488D-01
+              MO Center= -4.2D-01,  7.4D-01, -4.9D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.302976  1 C  pz                20      0.267440  3 H  s          
+     5      0.256212  1 C  pz                 8      0.227413  1 C  py         
+    24     -0.220414  5 H  s                  7      0.193898  1 C  px         
+     4      0.178397  1 C  py                19      0.156768  3 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-3.694769D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.430788  6 Cl pz                33      0.409116  6 Cl pz         
+    35     -0.390514  6 Cl px                31     -0.371442  6 Cl px         
+    29     -0.195692  6 Cl pz                27      0.177610  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-3.693463D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.351500  6 Cl py                32      0.334344  6 Cl py         
+    35      0.333401  6 Cl px                37      0.322029  6 Cl pz         
+    31      0.317074  6 Cl px                33      0.306260  6 Cl pz         
+    28     -0.159870  6 Cl py                27     -0.151618  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.685674D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.462312  6 Cl py                32      0.438011  6 Cl py         
+    35     -0.273281  6 Cl px                31     -0.259350  6 Cl px         
+    37     -0.221928  6 Cl pz                28     -0.209631  6 Cl py         
+    33     -0.209691  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.018968D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.415044  2 F  pz                16      0.389720  2 F  px         
+    14      0.320472  2 F  pz                17     -0.318306  2 F  py         
+    12      0.300919  2 F  px                13     -0.245781  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.018965D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.512631  2 F  px                12      0.395825  2 F  px         
+    18     -0.381915  2 F  pz                14     -0.294894  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.018787D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.554366  2 F  py                13      0.428029  2 F  py         
+    18      0.327624  2 F  pz                14      0.252958  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-5.530451D-02
+              MO Center= -3.5D-01,  9.1D-01, -2.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.526142  3 H  s                  6     -0.443776  1 C  s          
+    24      0.361295  5 H  s                  9     -0.251571  1 C  pz         
+     8      0.234973  1 C  py                19      0.204007  3 H  s          
+     5     -0.198715  1 C  pz                 4      0.151370  1 C  py         
+
+ Vector   20  Occ=0.000000D+00  E= 3.703948D-02
+              MO Center= -2.8D-01,  7.7D-01, -4.4D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.598476  1 C  py                20     -0.465784  3 H  s          
+     4      0.357881  1 C  py                 7     -0.242022  1 C  px         
+     6      0.213123  1 C  s                 24     -0.211075  5 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 1.092192D-01
+              MO Center= -9.9D-01,  3.8D-01, -9.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.822552  5 H  s                  7      0.476055  1 C  px         
+     9      0.397494  1 C  pz                20     -0.392816  3 H  s          
+     3      0.269565  1 C  px                 8      0.258129  1 C  py         
+     6     -0.245870  1 C  s                  5      0.214830  1 C  pz         
+    23      0.189626  5 H  s                  4      0.155208  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 3.024240D-01
+              MO Center=  4.2D-01,  5.2D-01, -1.5D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.994556  4 H  s                  6     -1.298080  1 C  s          
+     9      0.787571  1 C  pz                 7     -0.745113  1 C  px         
+     3     -0.202471  1 C  px                 5      0.194173  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.240581D-01
+              MO Center=  9.8D-01, -2.5D+00,  1.2D+00, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.815310  6 Cl s                 34     -1.672452  6 Cl s          
+    26     -0.433896  6 Cl s                  4     -0.171470  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.325092D-01
+              MO Center=  7.6D-01, -2.0D+00,  8.9D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.824391  6 Cl py                36     -0.748317  6 Cl py         
+    33     -0.513617  6 Cl pz                37      0.466153  6 Cl pz         
+     4     -0.436236  1 C  py                31     -0.374446  6 Cl px         
+    35      0.339920  6 Cl px                 8      0.331931  1 C  py         
+     5      0.307930  1 C  pz                30     -0.308709  6 Cl s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.594258D-01
+              MO Center=  7.4D-01, -2.0D+00,  8.8D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.813612  6 Cl px                35     -0.753538  6 Cl px         
+    33     -0.738511  6 Cl pz                37      0.684175  6 Cl pz         
+     7     -0.465386  1 C  px                 9      0.448061  1 C  pz         
+     3      0.288234  1 C  px                21      0.285856  4 H  s          
+     5     -0.261424  1 C  pz                27     -0.236332  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.651937D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.756014  6 Cl py                33      0.710975  6 Cl pz         
+    36     -0.702552  6 Cl py                31      0.686055  6 Cl px         
+    37     -0.660674  6 Cl pz                35     -0.637518  6 Cl px         
+    28     -0.219374  6 Cl py                29     -0.206308  6 Cl pz         
+    27     -0.199076  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 8.885396D-01
+              MO Center= -6.3D-02, -2.7D-01, -1.4D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.874048  1 C  px                 9     -0.862723  1 C  pz         
+    21     -0.533523  4 H  s                  3     -0.526572  1 C  px         
+     5      0.502488  1 C  pz                31      0.476776  6 Cl px         
+    35     -0.448929  6 Cl px                 6      0.357689  1 C  s          
+    33     -0.344636  6 Cl pz                37      0.324006  6 Cl pz         
+
+ Vector   28  Occ=0.000000D+00  E= 9.765159D-01
+              MO Center=  5.5D-02, -4.2D-01, -1.2D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.777828  1 C  py                 8     -0.726080  1 C  py         
+    32      0.524612  6 Cl py                36     -0.519571  6 Cl py         
+     3     -0.359655  1 C  px                 7      0.353370  1 C  px         
+    33     -0.347248  6 Cl pz                37      0.343780  6 Cl pz         
+     5     -0.336994  1 C  pz                 9      0.319835  1 C  pz         
+
+
+ center of mass
+ --------------
+ x =   1.41110110 y =   0.40342294 z =   2.32197762
+
+ moments of inertia (a.u.)
+ ------------------
+        3068.800866460406          29.996820762126        -144.687432833331
+          29.996820762126         427.520750120869        -420.223572347075
+        -144.687432833331        -420.223572347075        2823.457733729522
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.19   1.99  0.43  1.08  1.32  1.37
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.53   0.15  0.38
+    4 H    1     0.66   0.48  0.18
+    5 H    1     0.63   0.21  0.42
+    6 Cl  17    17.99   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -4.502395      0.000000     45.638402
+     1   0 1 0     -3.161179      0.000000     13.714667
+     1   0 0 1     -8.697439      0.000000     74.154560
+
+     2   2 0 0    -25.194805      0.000000    116.282737
+     2   1 1 0     -8.203265      0.000000      1.086815
+     2   1 0 1    -11.173283      0.000000    181.976902
+     2   0 2 0   -135.924658      0.000000   1318.548766
+     2   0 1 1    -35.702251      0.000000    224.522876
+     2   0 0 2    -46.373430      0.000000    347.127634
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.613712   0.839466  -1.236986    0.078769  -0.063383   0.002627
+   2 F       1.936576   9.868359   4.934076    0.000039   0.000114   0.000105
+   3 H       0.354454   3.739117   0.916699    0.023127   0.069001   0.035198
+   4 H       0.765239   0.981227  -2.726957   -0.027256   0.012669   0.017019
+   5 H      -3.335807  -0.066800  -2.804136   -0.075565  -0.016500  -0.056400
+   6 Cl      2.006330  -4.987700   2.457893    0.000885  -0.001900   0.001452
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     7
+ neb: final energy  -595.26233673352203     
+ neb: running bead                     8
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.59784667    0.80059168   -1.25266387     2.000
+     2    2.33759830   11.10642892    5.74272134     1.720
+     3    0.49307144    4.16990667    1.19753774     1.300
+     4    0.70969893    1.02906421   -2.82474207     1.300
+     5   -3.67307931   -0.18347858   -3.34439138     1.300
+     6    2.39440843   -5.90558664    3.12466286     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     27,     0 )       0
+    2 (     32,     0 )       0
+    3 (     27,     0 )       0
+    4 (     14,     0 )       0
+    5 (     23,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      155
+ molecular surface =    161.626 angstrom**2
+ molecular volume  =     96.687 angstrom**3
+ G(cav/disp)       =      1.668 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     448.7s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     448.7s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.1669325102  4.27D-03  1.31D-03    448.7
+                 2     -595.1669366226  1.32D-04  6.72D-05    449.0
+                 3     -595.1669366325  3.51D-05  2.72D-05    449.3
+                 4     -595.1669366321  1.58D-05  9.27D-06    449.5
+                 5     -595.1669366222  6.97D-06  6.04D-06    449.7
+                 6     -595.1669366506  2.52D-06  1.98D-06    449.9
+                 7     -595.1669366293  1.08D-06  6.75D-07    450.1
+                 8     -595.1669366409  5.13D-07  4.51D-07    450.2
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.1669366409
+ (electrostatic) solvation energy =       595.1669366409 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.166936640851
+      One-electron energy =   -918.423668087713
+      Two-electron energy =    278.321598762338
+ Nuclear repulsion energy =     38.833666876355
+             COSMO energy =      6.101465808169
+
+        Time for solution =      1.5s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9778
+    2  -25.7449
+    3  -11.3637
+    4  -10.3674
+    5   -7.8303
+    6   -7.8303
+    7   -7.8303
+    8   -1.1930
+    9   -0.9462
+   10   -0.8893
+   11   -0.5088
+   12   -0.3977
+   13   -0.3683
+   14   -0.3683
+   15   -0.3683
+   16   -0.3019
+   17   -0.3019
+   18   -0.3019
+   19   -0.0883
+   20    0.0379
+   21    0.0572
+   22    0.3028
+   23    0.7296
+   24    0.8595
+   25    0.8666
+   26    0.8668
+   27    0.9033
+   28    0.9493
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.192986D+00
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.461860D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 8.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.565235  6 Cl s                 30      0.554649  6 Cl s          
+    26     -0.465345  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.893298D-01
+              MO Center= -6.3D-02,  4.8D-01, -1.0D+00, r^2= 8.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.602078  1 C  s                  2      0.240367  1 C  s          
+    21      0.228064  4 H  s                  1     -0.205194  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.087623D-01
+              MO Center= -4.7D-01,  4.6D-01, -6.2D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.457164  1 C  s                  5      0.297435  1 C  pz         
+     3     -0.276042  1 C  px                 9      0.246900  1 C  pz         
+     7     -0.238240  1 C  px                21     -0.218314  4 H  s          
+    22     -0.201417  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-3.976888D-01
+              MO Center= -6.6D-01,  6.0D-01, -7.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.334931  5 H  s                  9     -0.278231  1 C  pz         
+    20     -0.259924  3 H  s                  7     -0.244501  1 C  px         
+     5     -0.209905  1 C  pz                 8     -0.210348  1 C  py         
+     3     -0.180183  1 C  px                23      0.166869  5 H  s          
+     4     -0.152276  1 C  py         
+
+ Vector   13  Occ=2.000000D+00  E=-3.683101D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.480212  6 Cl px                31      0.455364  6 Cl px         
+    37     -0.325001  6 Cl pz                33     -0.308213  6 Cl pz         
+    27     -0.217887  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-3.682997D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.424567  6 Cl pz                33      0.402563  6 Cl pz         
+    35      0.315951  6 Cl px                31      0.299583  6 Cl px         
+    36      0.243530  6 Cl py                32      0.231057  6 Cl py         
+    29     -0.192626  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-3.682779D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.526115  6 Cl py                32      0.498571  6 Cl py         
+    28     -0.238595  6 Cl py                37     -0.231397  6 Cl pz         
+    33     -0.219179  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.018770D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.494916  2 F  py                18      0.384928  2 F  pz         
+    13      0.382130  2 F  py                14      0.297207  2 F  pz         
+    16      0.179900  2 F  px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.018696D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.523837  2 F  pz                14      0.404466  2 F  pz         
+    17     -0.337091  2 F  py                13     -0.260276  2 F  py         
+    16     -0.193483  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.018694D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.596382  2 F  px                12      0.460480  2 F  px         
+    17     -0.258652  2 F  py                13     -0.199711  2 F  py         
+
+ Vector   19  Occ=0.000000D+00  E=-8.832518D-02
+              MO Center= -3.6D-01,  1.3D+00, -1.3D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.596772  3 H  s                 24      0.395962  5 H  s          
+     6     -0.327660  1 C  s                 19      0.251624  3 H  s          
+
+ Vector   20  Occ=0.000000D+00  E= 3.786979D-02
+              MO Center= -2.5D-01,  6.1D-01, -5.2D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.655613  1 C  py                 4      0.397839  1 C  py         
+    20     -0.319562  3 H  s                  7     -0.196485  1 C  px         
+
+ Vector   21  Occ=0.000000D+00  E= 5.716675D-02
+              MO Center= -9.7D-01,  3.7D-01, -1.0D+00, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.658159  5 H  s                  7      0.457968  1 C  px         
+     9      0.363814  1 C  pz                 3      0.293364  1 C  px         
+    20     -0.286642  3 H  s                  5      0.226256  1 C  pz         
+    23      0.194637  5 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 3.027733D-01
+              MO Center=  3.8D-01,  5.4D-01, -1.5D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.959198  4 H  s                  6     -1.271536  1 C  s          
+     9      0.815266  1 C  pz                 7     -0.679048  1 C  px         
+     5      0.212783  1 C  pz                 3     -0.190536  1 C  px         
+
+ Vector   23  Occ=0.000000D+00  E= 7.296331D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.858380  6 Cl s                 34     -1.713835  6 Cl s          
+    26     -0.443676  6 Cl s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.594583D-01
+              MO Center=  1.1D+00, -2.8D+00,  1.5D+00, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.931783  6 Cl py                36     -0.862298  6 Cl py         
+    33     -0.578643  6 Cl pz                37      0.535481  6 Cl pz         
+    31     -0.446299  6 Cl px                35      0.413028  6 Cl px         
+    28     -0.270738  6 Cl py                 4     -0.259088  1 C  py         
+     9     -0.212264  1 C  pz                 8      0.208612  1 C  py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.665873D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.942047  6 Cl px                35     -0.875126  6 Cl px         
+    33     -0.812136  6 Cl pz                37      0.754441  6 Cl pz         
+    27     -0.273392  6 Cl px                29      0.235691  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.668004D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.769112  6 Cl py                33      0.726491  6 Cl pz         
+    36     -0.714553  6 Cl py                37     -0.674953  6 Cl pz         
+    31      0.662699  6 Cl px                35     -0.615686  6 Cl px         
+    28     -0.223197  6 Cl py                29     -0.210829  6 Cl pz         
+    27     -0.192316  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.032790D-01
+              MO Center= -3.6D-01,  3.3D-01, -5.1D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     -0.985245  1 C  pz                 7      0.925360  1 C  px         
+    21     -0.594598  4 H  s                  3     -0.589099  1 C  px         
+     5      0.577726  1 C  pz                 6      0.401452  1 C  s          
+    22     -0.271755  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.493276D-01
+              MO Center= -1.6D-01,  7.9D-02, -4.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.901003  1 C  py                 8     -0.778287  1 C  py         
+     3     -0.446780  1 C  px                 7      0.428128  1 C  px         
+     5     -0.302580  1 C  pz                32      0.276825  6 Cl py         
+    36     -0.267403  6 Cl py                 9      0.247452  1 C  pz         
+    33     -0.190656  6 Cl pz                37      0.184147  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   1.71728211 y =   0.27764086 z =   2.87467510
+
+ moments of inertia (a.u.)
+ ------------------
+        4021.506918034233          36.379679392748        -196.025257555368
+          36.379679392748         556.909625709900        -502.083994068093
+        -196.025257555368        -502.083994068093        3703.554206108641
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.18   1.99  0.45  1.03  1.37  1.33
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.43   0.11  0.32
+    4 H    1     0.70   0.48  0.22
+    5 H    1     0.70   0.18  0.51
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -5.104878      0.000000     55.685939
+     1   0 1 0     -2.797594      0.000000      9.381930
+     1   0 0 1     -9.983591      0.000000     92.316182
+
+     2   2 0 0    -28.560633      0.000000    163.026379
+     2   1 1 0    -10.265224      0.000000     -6.136713
+     2   1 0 1    -16.888895      0.000000    263.370181
+     2   0 2 0   -168.616720      0.000000   1725.392521
+     2   0 1 1    -43.067462      0.000000    257.012864
+     2   0 0 2    -57.801599      0.000000    492.802660
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.597847   0.800592  -1.252664    0.055205  -0.045190   0.025519
+   2 F       2.337598  11.106429   5.742721    0.000027   0.000061   0.000067
+   3 H       0.493071   4.169907   1.197538    0.013750   0.049114   0.024400
+   4 H       0.709699   1.029064  -2.824742   -0.007356   0.009308  -0.001132
+   5 H      -3.673079  -0.183479  -3.344391   -0.061654  -0.012994  -0.049174
+   6 Cl      2.394408  -5.905587   3.124663    0.000028  -0.000298   0.000321
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     8
+ neb: final energy  -595.16693664085119     
+ neb: running bead                     9
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.57724850    0.75694605   -1.26475545     2.000
+     2    2.69827291   12.54874678    6.47621344     1.720
+     3    0.62168649    4.69166131    1.47086113     1.300
+     4    0.65269044    1.06731852   -2.93332180     1.300
+     5   -3.99856167   -0.34778749   -3.86109558     1.300
+     6    2.63106806   -6.82229793    3.47544796     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     29,     0 )       0
+    4 (     15,     0 )       0
+    5 (     27,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      161
+ molecular surface =    168.163 angstrom**2
+ molecular volume  =    100.181 angstrom**3
+ G(cav/disp)       =      1.701 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     450.4s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     450.4s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.0964037838  3.02D-03  1.27D-03    450.5
+                 2     -595.0964055531  1.59D-04  1.28D-04    450.7
+                 3     -595.0964055841  1.17D-04  8.91D-05    451.1
+                 4     -595.0964055957  5.53D-05  4.08D-05    451.4
+                 5     -595.0964055957  3.48D-05  3.04D-05    451.7
+                 6     -595.0964056007  1.96D-05  1.39D-05    452.0
+                 7     -595.0964055980  9.77D-06  7.82D-06    452.2
+                 8     -595.0964056100  7.98D-06  4.31D-06    452.5
+                 9     -595.0964055919  4.52D-06  2.85D-06    452.7
+                10     -595.0964055875  2.59D-06  2.14D-06    452.9
+                11     -595.0964056026  1.43D-06  8.20D-07    453.1
+                12     -595.0964056167  8.61D-07  5.69D-07    453.3
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.0964056167
+ (electrostatic) solvation energy =       595.0964056167 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.096405616686
+      One-electron energy =   -910.240300461216
+      Two-electron energy =    274.310137354828
+ Nuclear repulsion energy =     34.758250271120
+             COSMO energy =      6.075507218582
+
+        Time for solution =      2.9s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9778
+    2  -25.7453
+    3  -11.3557
+    4  -10.3674
+    5   -7.8303
+    6   -7.8303
+    7   -7.8303
+    8   -1.1934
+    9   -0.9463
+   10   -0.8782
+   11   -0.4985
+   12   -0.3684
+   13   -0.3684
+   14   -0.3684
+   15   -0.3444
+   16   -0.3023
+   17   -0.3023
+   18   -0.3023
+   19   -0.1106
+   20    0.0190
+   21    0.0376
+   22    0.2963
+   23    0.7300
+   24    0.8658
+   25    0.8667
+   26    0.8667
+   27    0.9177
+   28    0.9228
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.193409D+00
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.462706D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 8.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.565312  6 Cl s                 30      0.554587  6 Cl s          
+    26     -0.465337  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.781735D-01
+              MO Center= -5.6D-02,  4.7D-01, -1.0D+00, r^2= 8.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.599517  1 C  s                  2      0.246248  1 C  s          
+    21      0.227213  4 H  s                  1     -0.205785  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-4.984886D-01
+              MO Center= -3.9D-01,  4.2D-01, -5.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.500781  1 C  s                  5      0.341864  1 C  pz         
+     9      0.290801  1 C  pz                 3     -0.235981  1 C  px         
+    21     -0.217653  4 H  s                 22     -0.213947  4 H  s          
+     7     -0.197800  1 C  px         
+
+ Vector   12  Occ=2.000000D+00  E=-3.684278D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.493575  6 Cl py                32      0.467798  6 Cl py         
+    37     -0.299502  6 Cl pz                33     -0.283860  6 Cl pz         
+    28     -0.223862  6 Cl py         
+
+ Vector   13  Occ=2.000000D+00  E=-3.684098D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.403063  6 Cl px                37     -0.385200  6 Cl pz         
+    31      0.382087  6 Cl px                33     -0.365160  6 Cl pz         
+    27     -0.182837  6 Cl px                29      0.174737  6 Cl pz         
+    36     -0.169350  6 Cl py                32     -0.160532  6 Cl py         
+
+ Vector   14  Occ=2.000000D+00  E=-3.684076D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.413331  6 Cl px                31      0.391827  6 Cl px         
+    37      0.318506  6 Cl pz                33      0.301933  6 Cl pz         
+    36      0.259278  6 Cl py                32      0.245797  6 Cl py         
+    27     -0.187497  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.444052D-01
+              MO Center= -1.1D+00,  3.2D-01, -1.2D+00, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.487502  5 H  s                  7     -0.268959  1 C  px         
+     9     -0.249884  1 C  pz                20     -0.193200  3 H  s          
+    23      0.190427  5 H  s                  3     -0.187865  1 C  px         
+     5     -0.174835  1 C  pz                 8     -0.170045  1 C  py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.023013D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.514816  2 F  py                13      0.397495  2 F  py         
+    18      0.368943  2 F  pz                14      0.284865  2 F  pz         
+    16      0.155955  2 F  px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.022929D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.485800  2 F  pz                14      0.375096  2 F  pz         
+    16     -0.364662  2 F  px                12     -0.281564  2 F  px         
+    17     -0.237680  2 F  py                13     -0.183517  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.022928D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.517852  2 F  px                12      0.399845  2 F  px         
+    17     -0.322409  2 F  py                13     -0.248939  2 F  py         
+    18      0.230983  2 F  pz                14      0.178347  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-1.105775D-01
+              MO Center= -9.1D-02,  1.9D+00,  2.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.657126  3 H  s                 24      0.322196  5 H  s          
+    19      0.304158  3 H  s                  6     -0.175616  1 C  s          
+
+ Vector   20  Occ=0.000000D+00  E= 1.902713D-02
+              MO Center= -8.9D-01,  3.9D-01, -1.0D+00, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.550171  5 H  s                  7      0.372927  1 C  px         
+     9      0.303302  1 C  pz                 8      0.289479  1 C  py         
+    20     -0.263113  3 H  s                  3      0.259852  1 C  px         
+     5      0.206472  1 C  pz                 4      0.196735  1 C  py         
+    23      0.173540  5 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.762930D-02
+              MO Center= -3.2D-01,  4.3D-01, -6.6D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.604436  1 C  py                 4      0.362341  1 C  py         
+     7     -0.331126  1 C  px                 3     -0.203840  1 C  px         
+
+ Vector   22  Occ=0.000000D+00  E= 2.962659D-01
+              MO Center=  3.3D-01,  5.6D-01, -1.5D+00, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.893439  4 H  s                  6     -1.211352  1 C  s          
+     9      0.825103  1 C  pz                 7     -0.612769  1 C  px         
+     5      0.231288  1 C  pz                 3     -0.178911  1 C  px         
+     8     -0.160201  1 C  py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.299713D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.861670  6 Cl s                 34     -1.716968  6 Cl s          
+    26     -0.444431  6 Cl s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.657797D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.993491  6 Cl py                36     -0.922536  6 Cl py         
+    33     -0.599511  6 Cl pz                37      0.556693  6 Cl pz         
+    31     -0.437581  6 Cl px                35      0.406331  6 Cl px         
+    28     -0.288361  6 Cl py                29      0.174008  6 Cl pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.666980D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.914250  6 Cl px                35     -0.849335  6 Cl px         
+    33     -0.843731  6 Cl pz                37      0.783822  6 Cl pz         
+    27     -0.265323  6 Cl px                29      0.244858  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.667111D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.739936  6 Cl py                31      0.727121  6 Cl px         
+    33      0.694974  6 Cl pz                36     -0.687402  6 Cl py         
+    35     -0.675498  6 Cl px                37     -0.645633  6 Cl pz         
+    28     -0.214735  6 Cl py                27     -0.211016  6 Cl px         
+    29     -0.201687  6 Cl pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.176694D-01
+              MO Center= -4.3D-01,  3.8D-01, -4.7D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.074614  1 C  pz                 7     -0.800878  1 C  px         
+     5     -0.697931  1 C  pz                21      0.538315  4 H  s          
+     3      0.524069  1 C  px                 6     -0.336993  1 C  s          
+    22      0.270149  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.228444D-01
+              MO Center= -7.7D-02,  1.1D+00, -2.2D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.848604  1 C  py                 8     -0.715392  1 C  py         
+    19      0.679569  3 H  s                 20     -0.468284  3 H  s          
+     7     -0.207121  1 C  px                 5      0.203339  1 C  pz         
+    21      0.189211  4 H  s          
+
+
+ center of mass
+ --------------
+ x =   1.93643144 y =   0.20836258 z =   3.24721669
+
+ moments of inertia (a.u.)
+ ------------------
+        5183.416681278857          12.440207768576        -241.247412549724
+          12.440207768576         679.428768515313        -661.824098569127
+        -241.247412549724        -661.824098569127        4789.239250139679
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.11   1.99  0.48  0.98  1.41  1.25
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.20   0.05  0.15
+    4 H    1     0.72   0.48  0.24
+    5 H    1     0.97   0.21  0.75
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -4.629928      0.000000     62.824937
+     1   0 1 0     -1.847228      0.000000      6.912525
+     1   0 0 1     -9.898932      0.000000    104.456447
+
+     2   2 0 0    -34.732101      0.000000    202.009205
+     2   1 1 0    -13.473758      0.000000      1.973023
+     2   1 0 1    -25.103788      0.000000    331.540865
+     2   0 2 0   -206.914614      0.000000   2235.192759
+     2   0 1 1    -52.862105      0.000000    327.704784
+     2   0 0 2    -70.801487      0.000000    618.084127
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.577248   0.756946  -1.264755    0.045347  -0.009556   0.039864
+   2 F       2.698273  12.548747   6.476213    0.000025   0.000067   0.000062
+   3 H       0.621686   4.691661   1.470861    0.003815   0.016980   0.007858
+   4 H       0.652690   1.067319  -2.933322    0.002539   0.005570  -0.006895
+   5 H      -3.998562  -0.347787  -3.861096   -0.051744  -0.012961  -0.040967
+   6 Cl      2.631068  -6.822298   3.475448    0.000018  -0.000100   0.000078
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     9
+ neb: final energy  -595.09640561668584     
+ neb: sum0a,sum0b,sum0,sum0_old=  0.24818889705997960       0.21006617926805987       0.21006617926805987       0.24818889705997960                         1 T  0.10000000000000002     
+ neb: imax,Gmax=                   35  0.18219410530604885     
+
+ neb: Path Energy #                    8
+ neb: ----------------------------
+ neb:                     1  -595.65115723259021     
+ neb:                     2  -595.52305466661915     
+ neb:                     3  -595.58833132384655     
+ neb:                     4  -595.57971912782864     
+ neb:                     5  -595.51711037461860     
+ neb:                     6  -595.37324979570394     
+ neb:                     7  -595.26233673352203     
+ neb:                     8  -595.16693664085119     
+ neb:                     9  -595.09640561668584     
+ neb:                    10  -595.04783025341237     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.595E+03                                                                           *
+ neb:   :                                                                                   
+ neb:   :                                                                                  *
+ neb:   :                                                                                   
+ neb:   :                                                                          *        
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                 *                 
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                       *                           
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                 *                            *                                    
+ neb:   :                                                                                   
+ neb:   :                           *        *                                              
+ neb:   :                                                                                   
+ neb: -0.596E+03 *                                                                          
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.550E+01                            0.100E+02
+ neb:                                            Path
+
+ XYZ FILE for bead_list:bead                                              
+ ------------------------------------------
+                    6
+energy=   -595.651157
+C          -0.242172    0.528714   -0.336648
+F           0.328794    2.985738    1.251552
+H           0.032035    1.308003    0.323185
+H           0.261046    0.507589   -1.282406
+H          -1.287512    0.305184   -0.406538
+Cl          0.443329   -1.154023    0.502493
+                    6
+energy=   -595.523055
+C          -0.253148    0.541326   -0.383456
+F          -0.005677    2.332754    0.827479
+H           0.133783    1.123628    0.303340
+H           0.267090    0.521728   -1.240675
+H          -1.198649    0.411828   -0.136337
+Cl          0.351448   -0.806980    0.390389
+                    6
+energy=   -595.588331
+C          -0.318094    0.537179   -0.616952
+F           0.253626    2.517593    1.465457
+H          -0.088144    1.400131   -0.051526
+H           0.433461    0.496627   -1.348877
+H          -1.211058    0.371245   -0.081002
+Cl          0.408446   -0.970728    0.648595
+                    6
+energy=   -595.579719
+C          -0.311034    0.528176   -0.582121
+F           0.574076    3.213624    1.769866
+H          -0.140302    1.455385    0.048587
+H           0.406187    0.510059   -1.412076
+H          -1.396551    0.359721   -0.404210
+Cl          0.521261   -1.395032    0.788662
+                    6
+energy=   -595.517110
+C          -0.292664    0.503334   -0.557309
+F           0.554672    3.974766    1.857998
+H          -0.018687    1.558421    0.208261
+H           0.397223    0.517070   -1.419396
+H          -1.415656    0.199317   -1.010113
+Cl          0.534200   -1.631963    0.785821
+                    6
+energy=   -595.373250
+C          -0.340670    0.483071   -0.623451
+F           0.844631    4.577098    2.200112
+H           0.108758    1.774141    0.315086
+H           0.407649    0.529810   -1.438125
+H          -1.601817   -0.018811   -1.226346
+Cl          0.816852   -2.154501    0.927750
+                    6
+energy=   -595.262337
+C          -0.324762    0.444226   -0.654584
+F           1.024791    5.222109    2.611000
+H           0.187569    1.978655    0.485096
+H           0.404947    0.519243   -1.443043
+H          -1.765232   -0.035349   -1.483884
+Cl          1.061704   -2.639376    1.300661
+                    6
+energy=   -595.166937
+C          -0.316367    0.423655   -0.662881
+F           1.237003    5.877267    3.038916
+H           0.260922    2.206619    0.633709
+H           0.375556    0.544557   -1.494789
+H          -1.943709   -0.097093   -1.769775
+Cl          1.267066   -3.125101    1.653500
+                    6
+energy=   -595.096406
+C          -0.305467    0.400558   -0.669279
+F           1.427864    6.640508    3.427063
+H           0.328982    2.482719    0.778346
+H           0.345389    0.564800   -1.552246
+H          -2.115947   -0.184041   -2.043203
+Cl          1.392301   -3.610203    1.839127
+                    6
+energy=   -595.047830
+C          -0.278489    0.392031   -0.644219
+F           1.618810    7.399685    3.810026
+H           0.393519    2.748464    0.912445
+H           0.325709    0.588209   -1.628685
+H          -2.315267   -0.279580   -2.341241
+Cl          1.521820   -4.094653    2.013293
+
+      
+     NEB Method
+     algorithm      =         3 (QN Fixed Point - Damped Verlet)
+     maxiter        =        10
+     nbeads         =        10
+     nhist          =        10
+     natoms         =         6
+     system type    =         0
+     stepsize       = 0.100E+00
+     trust          = 0.100E+00
+     kbeads         = 0.100E+01
+     Gmax tolerance = 0.450E-03
+     Grms tolerance = 0.300E-03
+     Xmax tolerance = 0.180E-03
+     Xrms tolerance = 0.120E-03
+     First Replica  = frozen
+     Last Replica   = frozen
+      
+
+     Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
+     ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
+@neb    8    -595.374924    -595.517110    -595.651157    -595.047830  0.18219  0.03416  0.00371  0.00051    453.9
+                                                                    
+
+ it,converged=                    8 F
+ neb: iteration #                    9
+ neb: using fixed point
+ neb: |<s|s>|,<g|s>=   4.5832977130889054E-002  0.21006617926805987     
+ neb: taking fixed point step, running internal beads
+ neb: running bead                     2
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.47720948    1.02018923   -0.72654775     2.000
+     2   -0.01127707    4.41771420    1.56369130     1.720
+     3    0.25663960    2.13076112    0.57993082     1.300
+     4    0.50258469    0.98791045   -2.35100826     1.300
+     5   -2.27497913    0.77983544   -0.26233638     1.300
+     6    0.67096731   -1.54319162    0.74285145     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     24,     0 )       0
+    3 (      5,     0 )       0
+    4 (     14,     0 )       0
+    5 (     13,     0 )       0
+    6 (     24,     0 )       0
+ number of -cosmo- surface points =       98
+ molecular surface =     90.259 angstrom**2
+ molecular volume  =     55.868 angstrom**3
+ G(cav/disp)       =      1.311 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     454.2s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     454.2s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5303882595  3.67D-02  8.85D-03    454.2
+                 2     -595.5304442850  7.86D-04  5.53D-04    454.4
+                 3     -595.5304444161  1.20D-04  9.34D-05    454.6
+                 4     -595.5304444200  2.06D-05  1.59D-05    454.8
+                 5     -595.5304444191  3.53D-06  2.71D-06    455.0
+                 6     -595.5304444199  5.96D-07  4.50D-07    455.1
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5304444199
+ (electrostatic) solvation energy =       595.5304444199 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.530444419922
+      One-electron energy =  -1043.698504378536
+      Two-electron energy =    339.714783490376
+ Nuclear repulsion energy =    101.527341959230
+             COSMO energy =      6.925934509009
+
+        Time for solution =      0.9s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0521
+    2  -25.8306
+    3  -11.1090
+    4  -10.4536
+    5   -7.9179
+    6   -7.9130
+    7   -7.9129
+    8   -1.2810
+    9   -1.1559
+   10   -0.8701
+   11   -0.6522
+   12   -0.6165
+   13   -0.5002
+   14   -0.4245
+   15   -0.4153
+   16   -0.3710
+   17   -0.3682
+   18   -0.2904
+   19    0.2849
+   20    0.3334
+   21    0.3846
+   22    0.5068
+   23    0.7640
+   24    0.8287
+   25    0.8356
+   26    0.8914
+   27    0.9410
+   28    1.0234
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.281043D+00
+              MO Center= -2.4D-03,  2.2D+00,  7.8D-01, r^2= 5.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.793078  2 F  s                 10     -0.245788  2 F  s          
+    11      0.224846  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.155885D+00
+              MO Center=  1.2D-01, -2.3D-01,  1.3D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.459902  6 Cl s                  6      0.414010  1 C  s          
+    26     -0.366294  6 Cl s                 34      0.302768  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.701313D-01
+              MO Center= -6.1D-03,  3.7D-02, -2.5D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.574127  1 C  s                 34     -0.457128  6 Cl s          
+    30     -0.356917  6 Cl s                 26      0.290550  6 Cl s          
+     1     -0.170107  1 C  s                  2      0.159978  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.521999D-01
+              MO Center= -1.9D-01,  3.8D-01, -4.5D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.268275  1 C  px                 5     -0.250244  1 C  pz         
+    21      0.226899  4 H  s                  7      0.223206  1 C  px         
+     9     -0.214357  1 C  pz                23     -0.187206  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-6.165367D-01
+              MO Center= -1.5D-01,  6.3D-01, -1.6D-02, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      0.206964  3 H  s                  3      0.203817  1 C  px         
+     5      0.204637  1 C  pz                 4      0.184516  1 C  py         
+     7      0.175934  1 C  px                 9      0.175005  1 C  pz         
+     8      0.155490  1 C  py                17     -0.154372  2 F  py         
+    15     -0.152044  2 F  s          
+
+ Vector   13  Occ=2.000000D+00  E=-5.001993D-01
+              MO Center=  1.2D-01, -1.7D-01,  1.7D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.408904  6 Cl py                36      0.262126  6 Cl py         
+    33     -0.214852  6 Cl pz                34     -0.214948  6 Cl s          
+     4     -0.209884  1 C  py                 8     -0.191282  1 C  py         
+    28     -0.190125  6 Cl py                31     -0.154345  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-4.244924D-01
+              MO Center=  2.7D-01, -1.6D-01,  4.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.446188  6 Cl pz                37      0.411224  6 Cl pz         
+    32      0.250232  6 Cl py                36      0.246895  6 Cl py         
+    17      0.214006  2 F  py                29     -0.206429  6 Cl pz         
+    13      0.179916  2 F  py         
+
+ Vector   15  Occ=2.000000D+00  E=-4.152886D-01
+              MO Center=  2.6D-01, -6.0D-01,  3.1D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.512912  6 Cl px                35      0.486941  6 Cl px         
+    27     -0.237132  6 Cl px                33     -0.232788  6 Cl pz         
+    37     -0.223912  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.709573D-01
+              MO Center= -6.1D-03,  2.3D+00,  8.1D-01, r^2= 5.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18     -0.426929  2 F  pz                16      0.391969  2 F  px         
+    14     -0.338441  2 F  pz                12      0.311256  2 F  px         
+    17      0.268075  2 F  py                13      0.213445  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.681853D-01
+              MO Center= -1.9D-03,  2.3D+00,  8.0D-01, r^2= 6.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.490322  2 F  px                12      0.392541  2 F  px         
+    18      0.350621  2 F  pz                20      0.275792  3 H  s          
+    14      0.274260  2 F  pz                 6     -0.168162  1 C  s          
+    17     -0.159405  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-2.904254D-01
+              MO Center=  3.1D-03,  1.4D+00,  4.6D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.447344  2 F  py                 6      0.360061  1 C  s          
+    13      0.350115  2 F  py                18      0.270772  2 F  pz         
+    36     -0.246909  6 Cl py                 9      0.245154  1 C  pz         
+    32     -0.225002  6 Cl py                 4      0.218709  1 C  py         
+     8      0.214106  1 C  py                14      0.211767  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 2.849247D-01
+              MO Center= -3.1D-02, -6.7D-02, -8.2D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.804242  1 C  s                 34     -1.064905  6 Cl s          
+     8     -1.042915  1 C  py                36     -0.970929  6 Cl py         
+    37      0.603803  6 Cl pz                24     -0.498582  5 H  s          
+    35      0.460165  6 Cl px                22     -0.411278  4 H  s          
+     9      0.391955  1 C  pz                 4     -0.284183  1 C  py         
+
+ Vector   20  Occ=0.000000D+00  E= 3.334475D-01
+              MO Center= -4.2D-01,  4.6D-01, -6.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.800462  1 C  s                 24     -1.351712  5 H  s          
+    22     -1.298569  4 H  s                  9     -0.607320  1 C  pz         
+     7     -0.502842  1 C  px                30      0.257530  6 Cl s          
+     8      0.256159  1 C  py                36      0.253649  6 Cl py         
+    20     -0.174652  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.845711D-01
+              MO Center= -4.9D-01,  4.0D-01, -8.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.972304  4 H  s                 24     -1.926128  5 H  s          
+     7     -1.483101  1 C  px                 9      1.204503  1 C  pz         
+     3     -0.207449  1 C  px                20     -0.182492  3 H  s          
+     5      0.160748  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 5.067935D-01
+              MO Center=  1.9D-01,  7.7D-01,  2.9D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.700012  3 H  s                  6     -1.615258  1 C  s          
+     9     -1.202036  1 C  pz                 8     -0.825052  1 C  py         
+     7     -0.777180  1 C  px                34      0.592110  6 Cl s          
+    15     -0.554689  2 F  s                 30     -0.497453  6 Cl s          
+    24     -0.404569  5 H  s                 17      0.334021  2 F  py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.639799D-01
+              MO Center=  4.7D-01, -1.2D+00,  4.8D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -1.472310  6 Cl s                 30      1.371747  6 Cl s          
+    32     -0.748564  6 Cl py                36      0.557999  6 Cl py         
+    20      0.423383  3 H  s                  8     -0.397072  1 C  py         
+     6     -0.365880  1 C  s                 26     -0.305617  6 Cl s          
+    31      0.231619  6 Cl px                33      0.221885  6 Cl pz         
+
+ Vector   24  Occ=0.000000D+00  E= 8.287180D-01
+              MO Center=  2.6D-01, -8.4D-01,  2.5D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -1.012970  6 Cl pz                33      0.962862  6 Cl pz         
+    35     -0.676321  6 Cl px                31      0.633792  6 Cl px         
+    34      0.436446  6 Cl s                 32      0.318482  6 Cl py         
+    29     -0.273551  6 Cl pz                30     -0.255048  6 Cl s          
+     6     -0.223407  1 C  s                  9     -0.212151  1 C  pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.356096D-01
+              MO Center=  3.8D-01, -8.4D-01,  4.1D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35     -1.021787  6 Cl px                31      1.006139  6 Cl px         
+    37      0.735351  6 Cl pz                33     -0.708623  6 Cl pz         
+    27     -0.285829  6 Cl px                24     -0.250661  5 H  s          
+    22      0.244503  4 H  s                 29      0.200920  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.914023D-01
+              MO Center= -2.9D-01,  5.8D-02, -3.6D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.430145  6 Cl s                 30     -1.048168  6 Cl s          
+    36      0.810689  6 Cl py                 8      0.676612  1 C  py         
+    20     -0.558717  3 H  s                 37     -0.548481  6 Cl pz         
+     9      0.540560  1 C  pz                35     -0.534700  6 Cl px         
+     7      0.513589  1 C  px                32     -0.479751  6 Cl py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.410224D-01
+              MO Center=  2.9D-01,  2.1D-01,  2.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -1.519620  6 Cl s                 20      1.426771  3 H  s          
+    36     -1.348026  6 Cl py                30      0.969603  6 Cl s          
+     7      0.748154  1 C  px                32      0.729868  6 Cl py         
+     3     -0.397421  1 C  px                15     -0.374863  2 F  s          
+    19     -0.334358  3 H  s                 24      0.266584  5 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.023363D+00
+              MO Center= -3.7D-02,  6.8D-01, -3.8D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.209623  1 C  pz                 7     -1.001935  1 C  px         
+     8     -0.932100  1 C  py                34     -0.681606  6 Cl s          
+     4      0.585018  1 C  py                 5     -0.578065  1 C  pz         
+    21      0.575220  4 H  s                 22      0.525002  4 H  s          
+    36     -0.480347  6 Cl py                24     -0.448386  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.23183666 y =   0.66874422 z =   0.65104977
+
+ moments of inertia (a.u.)
+ ------------------
+         490.681257365379          54.429206478815         -10.402444607817
+          54.429206478815          69.127703301006         -50.919115106930
+         -10.402444607817         -50.919115106930         462.167323003296
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.98   1.99  0.38  1.74  1.26  1.61
+    2 F    9     9.80   1.98  0.42  2.48  1.56  3.35
+    3 H    1     0.54   0.46  0.08
+    4 H    1     0.76   0.50  0.25
+    5 H    1     0.75   0.51  0.23
+    6 Cl  17    17.18   2.00  1.96  5.91  1.10  3.07  0.87  2.27
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.354867      0.000000      6.925939
+     1   0 1 0     -2.557472      0.000000     23.544813
+     1   0 0 1     -1.622726      0.000000     20.308996
+
+     2   2 0 0    -19.379651      0.000000     14.514854
+     2   1 1 0      0.687349      0.000000    -21.702526
+     2   1 0 1     -0.797308      0.000000      9.958944
+     2   0 2 0    -36.949294      0.000000    228.499245
+     2   0 1 1     -4.957487      0.000000     36.944547
+     2   0 0 2    -21.758310      0.000000     40.486865
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.477209   1.020189  -0.726548   -0.003107   0.026732   0.041935
+   2 F      -0.011277   4.417714   1.563691   -0.005148  -0.075115  -0.049433
+   3 H       0.256640   2.130761   0.579931   -0.015178  -0.090470  -0.019080
+   4 H       0.502585   0.987910  -2.351008    0.000980  -0.016670   0.073494
+   5 H      -2.274979   0.779835  -0.262336    0.088246  -0.016930   0.024154
+   6 Cl      0.670967  -1.543192   0.742851   -0.065793   0.172452  -0.071069
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     2
+ neb: final energy  -595.53044441992199     
+ neb: running bead                     3
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.59869341    1.01648894   -1.16103795     2.000
+     2    0.48240963    4.76044618    2.77595048     1.720
+     3   -0.16655892    2.65134106   -0.09826938     1.300
+     4    0.81889083    0.93613699   -2.55459017     1.300
+     5   -2.29372250    0.69931178   -0.15806726     1.300
+     6    0.77394901   -1.83658749    1.22874587     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     22,     0 )       0
+    2 (     28,     0 )       0
+    3 (      8,     0 )       0
+    4 (     12,     0 )       0
+    5 (     14,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      110
+ molecular surface =    105.735 angstrom**2
+ molecular volume  =     65.215 angstrom**3
+ G(cav/disp)       =      1.389 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     455.3s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     455.3s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5896598282  1.08D-02  2.63D-03    455.3
+                 2     -595.5896691229  1.57D-04  6.71D-05    455.5
+                 3     -595.5896691293  2.12D-05  1.63D-05    455.7
+                 4     -595.5896691319  4.85D-06  3.92D-06    455.9
+                 5     -595.5896691258  1.13D-06  9.24D-07    456.0
+                 6     -595.5896691278  2.69D-07  2.16D-07    456.2
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5896691278
+ (electrostatic) solvation energy =       595.5896691278 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.589669127830
+      One-electron energy =  -1010.021324321978
+      Two-electron energy =    322.939390029194
+ Nuclear repulsion energy =     84.609470196955
+             COSMO energy =      6.882794967999
+
+        Time for solution =      0.9s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0593
+    2  -25.8080
+    3  -11.2335
+    4  -10.4507
+    5   -7.9142
+    6   -7.9116
+    7   -7.9115
+    8   -1.2348
+    9   -1.0660
+   10   -0.9318
+   11   -0.6822
+   12   -0.5600
+   13   -0.4459
+   14   -0.4261
+   15   -0.4170
+   16   -0.3453
+   17   -0.3448
+   18   -0.3283
+   19    0.1222
+   20    0.2545
+   21    0.3809
+   22    0.4257
+   23    0.7298
+   24    0.8094
+   25    0.8402
+   26    0.8792
+   27    0.9270
+   28    1.0488
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.234810D+00
+              MO Center=  2.5D-01,  2.5D+00,  1.5D+00, r^2= 3.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.828552  2 F  s                 10     -0.253192  2 F  s          
+    11      0.229347  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.066026D+00
+              MO Center=  1.6D-01, -4.4D-01,  2.6D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.473136  6 Cl s                 34      0.397660  6 Cl s          
+    26     -0.380069  6 Cl s                  6      0.357669  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.318073D-01
+              MO Center= -6.2D-02,  1.4D-01, -1.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.541349  1 C  s                 34     -0.365394  6 Cl s          
+    30     -0.329732  6 Cl s                 26      0.274450  6 Cl s          
+     2      0.182783  1 C  s                  1     -0.176335  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.821892D-01
+              MO Center= -2.6D-01,  4.7D-01, -6.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.309238  1 C  px                 7      0.277560  1 C  px         
+     5     -0.254209  1 C  pz                21      0.235117  4 H  s          
+     9     -0.230685  1 C  pz                23     -0.203505  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.599958D-01
+              MO Center= -2.1D-01,  5.6D-01, -2.9D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.316447  1 C  py                 8      0.273733  1 C  py         
+    19      0.237158  3 H  s                 20      0.178093  3 H  s          
+     5      0.172763  1 C  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-4.458954D-01
+              MO Center=  2.3D-01, -6.6D-01,  3.7D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.465889  6 Cl py                36      0.416264  6 Cl py         
+    28     -0.220167  6 Cl py                33     -0.207093  6 Cl pz         
+    37     -0.176510  6 Cl pz                 9      0.163362  1 C  pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.261381D-01
+              MO Center=  4.0D-01, -9.3D-01,  6.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.395029  6 Cl pz                31      0.389666  6 Cl px         
+    37     -0.370865  6 Cl pz                35      0.368347  6 Cl px         
+    29      0.184235  6 Cl pz                32     -0.183345  6 Cl py         
+    27     -0.181806  6 Cl px                36     -0.174312  6 Cl py         
+
+ Vector   15  Occ=2.000000D+00  E=-4.170494D-01
+              MO Center=  3.1D-01, -7.1D-01,  5.3D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.415146  6 Cl px                35      0.392179  6 Cl px         
+    33      0.306952  6 Cl pz                37      0.285811  6 Cl pz         
+    32      0.204336  6 Cl py                27     -0.193558  6 Cl px         
+    36      0.194514  6 Cl py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.453464D-01
+              MO Center=  2.6D-01,  2.5D+00,  1.5D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.619058  2 F  px                12      0.490271  2 F  px         
+    18     -0.168733  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.448346D-01
+              MO Center=  2.6D-01,  2.5D+00,  1.5D+00, r^2= 4.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.535083  2 F  py                13      0.423419  2 F  py         
+    18     -0.326419  2 F  pz                14     -0.259156  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.283241D-01
+              MO Center=  2.1D-01,  2.3D+00,  1.3D+00, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.487846  2 F  pz                14      0.394440  2 F  pz         
+    17      0.327410  2 F  py                20     -0.322765  3 H  s          
+     6      0.283366  1 C  s                 13      0.266015  2 F  py         
+     8      0.208901  1 C  py         
+
+ Vector   19  Occ=0.000000D+00  E= 1.222038D-01
+              MO Center= -1.5D-01,  1.9D-01, -3.1D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.562882  1 C  pz                 8     -0.510048  1 C  py         
+    36     -0.450296  6 Cl py                 7      0.408201  1 C  px         
+    37      0.363180  6 Cl pz                 6      0.321540  1 C  s          
+    34     -0.312920  6 Cl s                  4     -0.240326  1 C  py         
+     5      0.235953  1 C  pz                32     -0.219941  6 Cl py         
+
+ Vector   20  Occ=0.000000D+00  E= 2.544659D-01
+              MO Center= -4.2D-01,  3.9D-01, -6.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.738100  1 C  s                 24     -1.186264  5 H  s          
+    22     -1.119849  4 H  s                  8     -0.330412  1 C  py         
+     9     -0.173749  1 C  pz                 7     -0.154622  1 C  px         
+
+ Vector   21  Occ=0.000000D+00  E= 3.808643D-01
+              MO Center= -3.8D-01,  3.6D-01, -8.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      2.002006  4 H  s                 24     -1.931591  5 H  s          
+     7     -1.486726  1 C  px                 9      1.169501  1 C  pz         
+     3     -0.250562  1 C  px                 5      0.182846  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 4.257159D-01
+              MO Center= -1.1D-01,  1.3D+00, -1.1D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.048326  3 H  s                  6     -1.462160  1 C  s          
+     8     -0.954838  1 C  py                 9     -0.639011  1 C  pz         
+     7     -0.272007  1 C  px                15     -0.225273  2 F  s          
+    18      0.225073  2 F  pz                30     -0.223778  6 Cl s          
+     4     -0.219022  1 C  py                34      0.175606  6 Cl s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.298419D-01
+              MO Center=  5.6D-01, -1.2D+00,  8.0D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.663318  6 Cl s                 34     -1.600406  6 Cl s          
+    32     -0.390616  6 Cl py                26     -0.382760  6 Cl s          
+    36      0.305866  6 Cl py                20      0.276901  3 H  s          
+    33      0.245788  6 Cl pz                31      0.209092  6 Cl px         
+     6     -0.206014  1 C  s                 37     -0.190071  6 Cl pz         
+
+ Vector   24  Occ=0.000000D+00  E= 8.094264D-01
+              MO Center=  2.5D-01, -6.1D-01,  3.9D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.761979  6 Cl pz                37     -0.696463  6 Cl pz         
+    32      0.643971  6 Cl py                36     -0.574446  6 Cl py         
+    31      0.423862  6 Cl px                35     -0.377853  6 Cl px         
+    19      0.248855  3 H  s                  5      0.232626  1 C  pz         
+     9     -0.227463  1 C  pz                 4      0.222260  1 C  py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.401688D-01
+              MO Center=  4.2D-01, -9.6D-01,  6.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.007319  6 Cl px                35     -0.979117  6 Cl px         
+    37      0.704712  6 Cl pz                33     -0.688300  6 Cl pz         
+    24     -0.330109  5 H  s                 27     -0.287532  6 Cl px         
+    22      0.201546  4 H  s                 29      0.196430  6 Cl pz         
+    36     -0.197394  6 Cl py                32      0.171218  6 Cl py         
+
+ Vector   26  Occ=0.000000D+00  E= 8.792226D-01
+              MO Center=  1.2D-01, -3.4D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.169449  6 Cl py                34      0.998566  6 Cl s          
+    32     -0.883979  6 Cl py                30     -0.703044  6 Cl s          
+     9     -0.698685  1 C  pz                35     -0.522611  6 Cl px         
+     8      0.505697  1 C  py                37     -0.452433  6 Cl pz         
+     5      0.430156  1 C  pz                31      0.386906  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.269633D-01
+              MO Center= -2.0D-01, -4.4D-02, -3.9D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.068348  1 C  py                37     -0.751889  6 Cl pz         
+    34      0.703744  6 Cl s                  4     -0.551411  1 C  py         
+    33      0.521884  6 Cl pz                35     -0.519025  6 Cl px         
+    30     -0.503493  6 Cl s                 19     -0.455378  3 H  s          
+     7      0.419170  1 C  px                22     -0.365924  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.048806D+00
+              MO Center= -3.2D-01,  4.9D-01, -5.5D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.754935  1 C  py                 4     -0.684892  1 C  py         
+     7     -0.595550  1 C  px                 3      0.530976  1 C  px         
+     6      0.519983  1 C  s                  5      0.451045  1 C  pz         
+    32      0.416581  6 Cl py                36     -0.372701  6 Cl py         
+    30      0.309398  6 Cl s                 33     -0.305150  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   0.39701804 y =   0.61944137 z =   1.14422728
+
+ moments of inertia (a.u.)
+ ------------------
+         674.535904401714          31.634734116037         -33.970362174417
+          31.634734116037         156.458134112792        -106.299473097958
+         -33.970362174417        -106.299473097958         567.678382781677
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.73   1.99  0.39  1.50  1.19  1.65
+    2 F    9     9.85   1.98  0.42  2.47  1.58  3.40
+    3 H    1     0.69   0.45  0.24
+    4 H    1     0.64   0.46  0.18
+    5 H    1     0.62   0.45  0.17
+    6 Cl  17    17.47   2.00  1.96  5.91  1.09  2.96  0.92  2.64
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -1.076583      0.000000     12.265269
+     1   0 1 0     -2.582670      0.000000     22.007752
+     1   0 0 1     -3.508361      0.000000     36.095080
+
+     2   2 0 0    -19.449857      0.000000     20.387511
+     2   1 1 0     -1.576235      0.000000     -8.426289
+     2   1 0 1     -2.662153      0.000000     30.676714
+     2   0 2 0    -41.128722      0.000000    275.893040
+     2   0 1 1    -11.191497      0.000000     70.725354
+     2   0 0 2    -26.686009      0.000000    109.668617
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.598693   1.016489  -1.161038   -0.031407  -0.013982  -0.071356
+   2 F       0.482410   4.760446   2.775950    0.001826   0.001466   0.007968
+   3 H      -0.166559   2.651341  -0.098269   -0.025146  -0.023208  -0.028649
+   4 H       0.818891   0.936137  -2.554590    0.021650   0.020962   0.040818
+   5 H      -2.293722   0.699312  -0.158067    0.045898   0.017618   0.051461
+   6 Cl      0.773949  -1.836587   1.228746   -0.012821  -0.002856  -0.000242
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     3
+ neb: final energy  -595.58966912782989     
+ neb: running bead                     4
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.58788068    1.00303736   -1.09479503     2.000
+     2    1.08444180    6.07449043    3.34384411     1.720
+     3   -0.26306107    2.74766278    0.09245917     1.300
+     4    0.76510386    0.96156225   -2.66772660     1.300
+     5   -2.63656486    0.67702819   -0.76848069     1.300
+     6    0.98383063   -2.63358323    1.48812257     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     23,     0 )       0
+    2 (     31,     0 )       0
+    3 (     15,     0 )       0
+    4 (     13,     0 )       0
+    5 (     16,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      126
+ molecular surface =    117.129 angstrom**2
+ molecular volume  =     71.457 angstrom**3
+ G(cav/disp)       =      1.446 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     456.4s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     456.4s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5808504117  1.08D-02  4.17D-03    456.4
+                 2     -595.5808598831  1.75D-04  9.26D-05    456.6
+                 3     -595.5808598917  2.55D-05  1.49D-05    456.8
+                 4     -595.5808598922  4.97D-06  3.82D-06    457.0
+                 5     -595.5808598878  1.16D-06  9.84D-07    457.1
+                 6     -595.5808598921  3.02D-07  2.62D-07    457.2
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5808598921
+ (electrostatic) solvation energy =       595.5808598921 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.580859892077
+      One-electron energy =   -978.626109327789
+      Two-electron energy =    307.391644490190
+ Nuclear repulsion energy =     69.322145912504
+             COSMO energy =      6.331459033017
+
+        Time for solution =      0.9s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0510
+    2  -25.7713
+    3  -11.3145
+    4  -10.4387
+    5   -7.9020
+    6   -7.9004
+    7   -7.9004
+    8   -1.2085
+    9   -1.0164
+   10   -0.9566
+   11   -0.6692
+   12   -0.5895
+   13   -0.4220
+   14   -0.4159
+   15   -0.4151
+   16   -0.3188
+   17   -0.3187
+   18   -0.3125
+   19    0.0384
+   20    0.2507
+   21    0.3109
+   22    0.3382
+   23    0.7149
+   24    0.7934
+   25    0.8141
+   26    0.8762
+   27    0.9347
+   28    0.9990
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.208473D+00
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.840036  2 F  s                 10     -0.254252  2 F  s          
+    11      0.226371  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.016359D+00
+              MO Center=  3.0D-01, -8.7D-01,  4.3D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.498126  6 Cl s                 34      0.451817  6 Cl s          
+    26     -0.402576  6 Cl s                  6      0.310150  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.565677D-01
+              MO Center= -1.3D-01,  1.5D-01, -2.4D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.547665  1 C  s                 34     -0.300389  6 Cl s          
+    30     -0.287714  6 Cl s                 26      0.240833  6 Cl s          
+     2      0.202841  1 C  s                  1     -0.184180  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.691541D-01
+              MO Center= -3.2D-01,  5.0D-01, -7.4D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.346331  1 C  px                 7      0.283038  1 C  px         
+    21      0.238710  4 H  s                  5     -0.230856  1 C  pz         
+    23     -0.203549  5 H  s                  9     -0.187356  1 C  pz         
+
+ Vector   12  Occ=2.000000D+00  E=-5.894646D-01
+              MO Center= -3.4D-01,  7.2D-01, -4.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.295149  1 C  py                19      0.253730  3 H  s          
+     8      0.242693  1 C  py                 5      0.241151  1 C  pz         
+    20      0.199068  3 H  s                  9      0.194025  1 C  pz         
+     3      0.163806  1 C  px                23     -0.150866  5 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-4.220409D-01
+              MO Center=  3.9D-01, -1.1D+00,  5.7D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.442062  6 Cl py                36      0.428856  6 Cl py         
+    33     -0.217229  6 Cl pz                28     -0.210294  6 Cl py         
+    37     -0.210683  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.159154D-01
+              MO Center=  5.2D-01, -1.4D+00,  7.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.478291  6 Cl px                35      0.456849  6 Cl px         
+    33     -0.329552  6 Cl pz                37     -0.314514  6 Cl pz         
+    27     -0.224085  6 Cl px                29      0.154404  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.151276D-01
+              MO Center=  5.1D-01, -1.4D+00,  7.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.398052  6 Cl pz                37      0.380505  6 Cl pz         
+    32      0.303481  6 Cl py                31      0.291160  6 Cl px         
+    36      0.288285  6 Cl py                35      0.278393  6 Cl px         
+    29     -0.186703  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.188013D-01
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 4.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.618837  2 F  px                12      0.483530  2 F  px         
+    18     -0.150518  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.187339D-01
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.460948  2 F  py                18     -0.456592  2 F  pz         
+    13      0.360195  2 F  py                14     -0.356747  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.125380D-01
+              MO Center=  5.6D-01,  3.2D+00,  1.7D+00, r^2= 6.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.432359  2 F  py                18      0.428986  2 F  pz         
+    13      0.335850  2 F  py                14      0.333064  2 F  pz         
+    20     -0.239509  3 H  s                 16      0.192146  2 F  px         
+     6      0.176542  1 C  s          
+
+ Vector   19  Occ=0.000000D+00  E= 3.836466D-02
+              MO Center= -1.2D-01,  1.2D-01, -2.8D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.496925  1 C  py                 9     -0.416965  1 C  pz         
+     6     -0.323560  1 C  s                 36      0.305595  6 Cl py         
+     4      0.285084  1 C  py                 7     -0.269985  1 C  px         
+     5     -0.237444  1 C  pz                32      0.211246  6 Cl py         
+    37     -0.209863  6 Cl pz                 3     -0.153449  1 C  px         
+
+ Vector   20  Occ=0.000000D+00  E= 2.507144D-01
+              MO Center= -5.5D-01,  4.6D-01, -8.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.734343  1 C  s                 24     -1.211228  5 H  s          
+    22     -1.126143  4 H  s                  9     -0.394983  1 C  pz         
+     7     -0.273543  1 C  px                20     -0.207295  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.108864D-01
+              MO Center= -1.7D-01,  1.3D+00, -1.7D-02, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.774019  3 H  s                  6     -0.944439  1 C  s          
+     8     -0.879099  1 C  py                 9     -0.534800  1 C  pz         
+     7     -0.382048  1 C  px                24     -0.308128  5 H  s          
+     4     -0.235807  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 3.382143D-01
+              MO Center= -4.3D-01,  4.4D-01, -1.0D+00, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.681114  4 H  s                 24     -1.527126  5 H  s          
+     7     -1.303424  1 C  px                 9      0.867092  1 C  pz         
+    20     -0.283831  3 H  s                  3     -0.273636  1 C  px         
+     5      0.179825  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.148727D-01
+              MO Center=  5.7D-01, -1.6D+00,  8.5D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.755437  6 Cl s                 34     -1.641820  6 Cl s          
+    26     -0.412255  6 Cl s                 32     -0.252062  6 Cl py         
+    36      0.218526  6 Cl py                 4     -0.169686  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 7.933887D-01
+              MO Center=  2.2D-01, -7.3D-01,  3.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.752886  6 Cl pz                37     -0.678063  6 Cl pz         
+    32      0.521243  6 Cl py                36     -0.461793  6 Cl py         
+     9     -0.406336  1 C  pz                31      0.373462  6 Cl px         
+     5      0.338353  1 C  pz                35     -0.336321  6 Cl px         
+     8     -0.323220  1 C  py                19      0.282049  3 H  s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.141035D-01
+              MO Center=  4.4D-01, -1.1D+00,  6.3D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.002098  6 Cl px                35     -0.919999  6 Cl px         
+    33     -0.568895  6 Cl pz                37      0.528062  6 Cl pz         
+     7     -0.477144  1 C  px                27     -0.290700  6 Cl px         
+     9      0.287805  1 C  pz                21      0.209030  4 H  s          
+    24     -0.194761  5 H  s                  3      0.190605  1 C  px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.761965D-01
+              MO Center=  1.9D-01, -7.4D-01,  2.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -1.076945  6 Cl py                32      1.017304  6 Cl py         
+     9      0.467812  1 C  pz                34     -0.404548  6 Cl s          
+    21      0.378396  4 H  s                 23      0.351622  5 H  s          
+    30      0.342615  6 Cl s                 28     -0.288005  6 Cl py         
+    35      0.265412  6 Cl px                 5     -0.248781  1 C  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.346633D-01
+              MO Center=  2.9D-02, -4.0D-01, -7.6D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -0.745457  6 Cl pz                 8      0.720896  1 C  py         
+    33      0.691968  6 Cl pz                 9      0.526853  1 C  pz         
+    35     -0.505455  6 Cl px                 5     -0.468880  1 C  pz         
+    31      0.466306  6 Cl px                 7      0.443167  1 C  px         
+    19     -0.410970  3 H  s                  3     -0.356428  1 C  px         
+
+ Vector   28  Occ=0.000000D+00  E= 9.989622D-01
+              MO Center= -2.3D-01,  5.2D-01, -5.4D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.928821  1 C  py                 4     -0.779366  1 C  py         
+     9     -0.662434  1 C  pz                 5      0.563450  1 C  pz         
+     7      0.442882  1 C  px                21     -0.339490  4 H  s          
+    32      0.330392  6 Cl py                 6      0.320696  1 C  s          
+    19     -0.294970  3 H  s                 24      0.258855  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.66386158 y =   0.57644337 z =   1.43581865
+
+ moments of inertia (a.u.)
+ ------------------
+        1111.511697473675           0.716903367556         -62.011419082691
+           0.716903367556         207.392406367365        -175.719653833911
+         -62.011419082691        -175.719653833911         979.313881848905
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.41   1.99  0.41  1.39  1.16  1.46
+    2 F    9     9.95   1.98  0.41  2.48  1.60  3.47
+    3 H    1     0.71   0.44  0.27
+    4 H    1     0.65   0.44  0.20
+    5 H    1     0.65   0.44  0.21
+    6 Cl  17    17.65   2.00  1.96  5.91  1.08  2.92  0.95  2.83
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -2.121758      0.000000     20.823291
+     1   0 1 0     -3.281616      0.000000     20.303976
+     1   0 0 1     -4.895712      0.000000     45.480162
+
+     2   2 0 0    -20.170977      0.000000     36.718494
+     2   1 1 0     -5.265287      0.000000      9.929750
+     2   1 0 1     -4.540763      0.000000     61.347260
+     2   0 2 0    -58.244388      0.000000    464.971960
+     2   0 1 1    -17.989589      0.000000    106.764589
+     2   0 0 2    -30.594003      0.000000    153.185624
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.587881   1.003037  -1.094795    0.000722  -0.047980  -0.048877
+   2 F       1.084442   6.074490   3.343844    0.004800   0.010248   0.011223
+   3 H      -0.263061   2.747663   0.092459   -0.017196   0.027906  -0.002299
+   4 H       0.765104   0.961562  -2.667727    0.024790   0.023377  -0.008403
+   5 H      -2.636565   0.677028  -0.768481   -0.026094   0.022056   0.025634
+   6 Cl      0.983831  -2.633583   1.488123    0.012978  -0.035608   0.022721
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     4
+ neb: final energy  -595.58085989207711     
+ neb: running bead                     5
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.55618662    0.95669283   -1.05507274     2.000
+     2    1.05150421    7.51782562    3.51478078     1.720
+     3   -0.03627864    2.93938197    0.39121530     1.300
+     4    0.75070085    0.97561001   -2.68009906     1.300
+     5   -2.67079420    0.37512301   -1.90642687     1.300
+     6    1.01145649   -3.08661644    1.48442681     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     21,     0 )       0
+    2 (     32,     0 )       0
+    3 (     17,     0 )       0
+    4 (     14,     0 )       0
+    5 (     17,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      129
+ molecular surface =    127.900 angstrom**2
+ molecular volume  =     77.178 angstrom**3
+ G(cav/disp)       =      1.500 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     457.4s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     457.5s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5183785610  1.05D-02  3.39D-03    457.5
+                 2     -595.5183892235  5.85D-04  4.22D-04    457.6
+                 3     -595.5183893776  1.59D-04  1.22D-04    457.9
+                 4     -595.5183893883  4.52D-05  3.52D-05    458.1
+                 5     -595.5183893886  1.29D-05  1.01D-05    458.3
+                 6     -595.5183893889  3.70D-06  2.88D-06    458.5
+                 7     -595.5183893868  1.06D-06  8.31D-07    458.7
+                 8     -595.5183893849  3.02D-07  2.30D-07    458.8
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5183893849
+ (electrostatic) solvation energy =       595.5183893849 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.518389384898
+      One-electron energy =   -962.757239617353
+      Two-electron energy =    299.637332728478
+ Nuclear repulsion energy =     61.654622411097
+             COSMO energy =      5.946895092879
+
+        Time for solution =      1.3s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0446
+    2  -25.7520
+    3  -11.3533
+    4  -10.4322
+    5   -7.8953
+    6   -7.8940
+    7   -7.8940
+    8   -1.1972
+    9   -1.0008
+   10   -0.9382
+   11   -0.6013
+   12   -0.5876
+   13   -0.4122
+   14   -0.4108
+   15   -0.4104
+   16   -0.3064
+   17   -0.3063
+   18   -0.3047
+   19    0.0098
+   20    0.1940
+   21    0.2678
+   22    0.2963
+   23    0.7116
+   24    0.8002
+   25    0.8177
+   26    0.8846
+   27    0.9334
+   28    1.0036
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.197155D+00
+              MO Center=  5.6D-01,  4.0D+00,  1.9D+00, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.842729  2 F  s                 10     -0.254355  2 F  s          
+    11      0.224782  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.000842D+00
+              MO Center=  4.5D-01, -1.4D+00,  6.2D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.543187  6 Cl s                 34      0.507568  6 Cl s          
+    26     -0.442184  6 Cl s                  6      0.201935  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.381959D-01
+              MO Center= -1.6D-01,  3.3D-01, -6.0D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.605591  1 C  s                  2      0.216666  1 C  s          
+     1     -0.199184  1 C  s                 34     -0.197290  6 Cl s          
+    30     -0.185728  6 Cl s                 21      0.160636  4 H  s          
+    26      0.156580  6 Cl s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.013025D-01
+              MO Center= -5.2D-01,  4.1D-01, -7.8D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.390222  1 C  px                 7      0.324870  1 C  px         
+    23     -0.227429  5 H  s                 21      0.196535  4 H  s          
+    24     -0.193651  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.876126D-01
+              MO Center= -1.8D-01,  8.3D-01, -3.5D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.329795  1 C  pz                 9      0.289442  1 C  pz         
+    19      0.229042  3 H  s                  4      0.217056  1 C  py         
+    20      0.214447  3 H  s                  8      0.205849  1 C  py         
+    21     -0.150907  4 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-4.122066D-01
+              MO Center=  4.4D-01, -1.4D+00,  6.3D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.423864  6 Cl pz                37      0.416210  6 Cl pz         
+    32     -0.298631  6 Cl py                36     -0.299737  6 Cl py         
+    29     -0.200773  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.108395D-01
+              MO Center=  5.3D-01, -1.6D+00,  7.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.560795  6 Cl px                35      0.541197  6 Cl px         
+    27     -0.263415  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-4.104402D-01
+              MO Center=  5.2D-01, -1.6D+00,  7.5D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.422665  6 Cl py                36      0.411424  6 Cl py         
+    33      0.369578  6 Cl pz                37      0.353209  6 Cl pz         
+    28     -0.199464  6 Cl py                29     -0.172783  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.063555D-01
+              MO Center=  5.6D-01,  4.0D+00,  1.9D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.596115  2 F  px                12      0.461749  2 F  px         
+    17     -0.223031  2 F  py                13     -0.172806  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.063395D-01
+              MO Center=  5.6D-01,  4.0D+00,  1.9D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.532590  2 F  pz                14      0.412530  2 F  pz         
+    17     -0.293368  2 F  py                16     -0.233686  2 F  px         
+    13     -0.227301  2 F  py                12     -0.181033  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.046789D-01
+              MO Center=  5.5D-01,  4.0D+00,  1.8D+00, r^2= 5.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.535747  2 F  py                13      0.413514  2 F  py         
+    18      0.347518  2 F  pz                14      0.268141  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 9.803168D-03
+              MO Center= -1.4D-01,  8.4D-02, -2.6D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.492120  1 C  py                 6     -0.413008  1 C  s          
+     9     -0.351346  1 C  pz                 4      0.304890  1 C  py         
+    36      0.265871  6 Cl py                 5     -0.220907  1 C  pz         
+    32      0.204117  6 Cl py                 7     -0.169779  1 C  px         
+    37     -0.163360  6 Cl pz         
+
+ Vector   20  Occ=0.000000D+00  E= 1.939733D-01
+              MO Center= -4.5D-01,  1.0D+00, -2.8D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.234555  1 C  s                 20     -1.064625  3 H  s          
+    24     -0.774771  5 H  s                  8      0.478008  1 C  py         
+     7     -0.279881  1 C  px                22     -0.232525  4 H  s          
+     4      0.181689  1 C  py         
+
+ Vector   21  Occ=0.000000D+00  E= 2.678333D-01
+              MO Center= -8.7D-01,  6.1D-01, -6.2D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.349895  5 H  s                 20     -0.899761  3 H  s          
+     7      0.748956  1 C  px                 9      0.626002  1 C  pz         
+     8      0.582166  1 C  py                 6     -0.397605  1 C  s          
+     3      0.229949  1 C  px                 5      0.188919  1 C  pz         
+     4      0.183525  1 C  py                22      0.151858  4 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 2.962584D-01
+              MO Center=  3.4D-01,  5.1D-01, -1.4D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.904758  4 H  s                  6     -1.067355  1 C  s          
+     9      0.818842  1 C  pz                 7     -0.791662  1 C  px         
+     3     -0.202962  1 C  px                24     -0.203312  5 H  s          
+     5      0.201566  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.116435D-01
+              MO Center=  5.8D-01, -1.7D+00,  8.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.767841  6 Cl s                 34     -1.641766  6 Cl s          
+    26     -0.417812  6 Cl s                 32     -0.196486  6 Cl py         
+     4     -0.183808  1 C  py                36      0.182560  6 Cl py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.002085D-01
+              MO Center=  2.7D-01, -9.9D-01,  4.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.800561  6 Cl px                35     -0.725898  6 Cl px         
+    33     -0.648048  6 Cl pz                37      0.588942  6 Cl pz         
+     7     -0.461254  1 C  px                 9      0.407157  1 C  pz         
+     3      0.331326  1 C  px                21      0.319206  4 H  s          
+     5     -0.275792  1 C  pz                27     -0.233256  6 Cl px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.176627D-01
+              MO Center=  4.6D-01, -1.4D+00,  6.5D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.725272  6 Cl pz                37     -0.675027  6 Cl pz         
+    32      0.665643  6 Cl py                31      0.635127  6 Cl px         
+    36     -0.616480  6 Cl py                35     -0.591161  6 Cl px         
+     9     -0.226008  1 C  pz                29     -0.210061  6 Cl pz         
+    28     -0.192868  6 Cl py                27     -0.183939  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.845731D-01
+              MO Center=  4.0D-01, -1.3D+00,  5.6D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.965180  6 Cl py                36     -0.939122  6 Cl py         
+    33     -0.528854  6 Cl pz                37      0.511054  6 Cl pz         
+    31     -0.389585  6 Cl px                35      0.379862  6 Cl px         
+    28     -0.276929  6 Cl py                30      0.234437  6 Cl s          
+    34     -0.234395  6 Cl s                  4     -0.211782  1 C  py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.333548D-01
+              MO Center= -1.4D-01, -1.3D-01, -2.2D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.870452  1 C  px                 9     -0.842599  1 C  pz         
+    35     -0.554013  6 Cl px                 5      0.531119  1 C  pz         
+     3     -0.524395  1 C  px                31      0.516601  6 Cl px         
+    37      0.466156  6 Cl pz                21     -0.457082  4 H  s          
+    33     -0.449149  6 Cl pz                 6      0.242830  1 C  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.003645D+00
+              MO Center= -3.7D-01,  7.3D-01, -6.6D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.737859  1 C  pz                 4      0.630039  1 C  py         
+     8     -0.613291  1 C  py                 7      0.606717  1 C  px         
+     3     -0.512705  1 C  px                 5     -0.510645  1 C  pz         
+    34     -0.492998  6 Cl s                 23      0.417514  5 H  s          
+    30      0.375037  6 Cl s                 19      0.314557  3 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.67690907 y =   0.73481225 z =   1.47548671
+
+ moments of inertia (a.u.)
+ ------------------
+        1576.413791458401           0.069479455756         -63.943239582349
+           0.069479455756         222.611186979116        -252.672443333303
+         -63.943239582349        -252.672443333303        1427.080373047619
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.33   1.99  0.40  1.28  1.21  1.47
+    2 F    9     9.99   1.98  0.41  2.48  1.61  3.51
+    3 H    1     0.66   0.33  0.33
+    4 H    1     0.66   0.46  0.21
+    5 H    1     0.65   0.37  0.28
+    6 Cl  17    17.70   2.00  1.96  5.91  1.08  2.91  0.95  2.89
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -2.174726      0.000000     21.364807
+     1   0 1 0     -4.356426      0.000000     25.218223
+     1   0 0 1     -5.449640      0.000000     46.342536
+
+     2   2 0 0    -20.580805      0.000000     36.896773
+     2   1 1 0     -5.819626      0.000000     14.502877
+     2   1 0 1     -3.608897      0.000000     65.373057
+     2   0 2 0    -80.122855      0.000000    685.845802
+     2   0 1 1    -23.723652      0.000000    151.683797
+     2   0 0 2    -31.609458      0.000000    166.292560
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.556187   0.956693  -1.055073    0.024775  -0.056842   0.010988
+   2 F       1.051504   7.517826   3.514781    0.001193   0.005459   0.003867
+   3 H      -0.036279   2.939382   0.391215    0.024963   0.081166   0.036026
+   4 H       0.750701   0.975610  -2.680099    0.000632   0.016392  -0.023595
+   5 H      -2.670794   0.375123  -1.906427   -0.065418  -0.010894  -0.049497
+   6 Cl      1.011456  -3.086616   1.484427    0.013855  -0.035280   0.022211
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     5
+ neb: final energy  -595.51838938489834     
+ neb: running bead                     6
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.64791891    0.91893712   -1.17836959     2.000
+     2    1.59831545    8.65731876    4.16261124     1.720
+     3    0.20321634    3.34672431    0.59347815     1.300
+     4    0.77031089    0.99937467   -2.71635677     1.300
+     5   -3.02094678   -0.03331300   -2.31501065     1.300
+     6    1.54622155   -4.07615650    1.75473236     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     21,     0 )       0
+    4 (     12,     0 )       0
+    5 (     20,     0 )       0
+    6 (     30,     0 )       0
+ number of -cosmo- surface points =      141
+ molecular surface =    142.318 angstrom**2
+ molecular volume  =     85.651 angstrom**3
+ G(cav/disp)       =      1.572 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     459.0s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     459.0s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.3742934574  1.21D-02  4.57D-03    459.1
+                 2     -595.3743138226  5.98D-04  2.87D-04    459.2
+                 3     -595.3743138988  8.10D-05  4.69D-05    459.5
+                 4     -595.3743138997  1.84D-05  1.33D-05    459.8
+                 5     -595.3743138949  5.15D-06  3.87D-06    460.0
+                 6     -595.3743138921  1.54D-06  1.13D-06    460.1
+                 7     -595.3743138928  4.75D-07  3.35D-07    460.2
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.3743138928
+ (electrostatic) solvation energy =       595.3743138928 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.374313892843
+      One-electron energy =   -943.107888590371
+      Two-electron energy =    290.279058380098
+ Nuclear repulsion energy =     51.521314465031
+             COSMO energy =      5.933201852398
+
+        Time for solution =      1.2s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9926
+    2  -25.7450
+    3  -11.3989
+    4  -10.3812
+    5   -7.8442
+    6   -7.8439
+    7   -7.8438
+    8   -1.1927
+    9   -0.9557
+   10   -0.9298
+   11   -0.5831
+   12   -0.5354
+   13   -0.3765
+   14   -0.3748
+   15   -0.3727
+   16   -0.3016
+   17   -0.3016
+   18   -0.3014
+   19   -0.0301
+   20    0.0698
+   21    0.1780
+   22    0.2820
+   23    0.7118
+   24    0.8249
+   25    0.8367
+   26    0.8569
+   27    0.9052
+   28    0.9923
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.192718D+00
+              MO Center=  8.5D-01,  4.6D+00,  2.2D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843331  2 F  s                 10     -0.254356  2 F  s          
+    11      0.224310  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.557031D-01
+              MO Center=  7.7D-01, -2.0D+00,  8.3D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.545338  6 Cl s                 34      0.543954  6 Cl s          
+    26     -0.453899  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.297687D-01
+              MO Center= -1.3D-01,  3.8D-01, -7.9D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.618885  1 C  s                  2      0.229118  1 C  s          
+     1     -0.204223  1 C  s                 21      0.190571  4 H  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.831008D-01
+              MO Center= -5.8D-01,  3.9D-01, -8.0D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.360351  1 C  px                 7      0.312729  1 C  px         
+     6     -0.233469  1 C  s                 21      0.218428  4 H  s          
+    24     -0.192705  5 H  s                  5     -0.183770  1 C  pz         
+    22      0.172529  4 H  s                 23     -0.168352  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.353503D-01
+              MO Center= -2.9D-01,  8.3D-01, -3.8D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.305750  1 C  pz                 5      0.288163  1 C  pz         
+     8      0.243587  1 C  py                20      0.243920  3 H  s          
+     4      0.210156  1 C  py                19      0.187648  3 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-3.765161D-01
+              MO Center=  8.2D-01, -2.2D+00,  9.3D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.511239  6 Cl px                31      0.495422  6 Cl px         
+    27     -0.235921  6 Cl px                36      0.202959  6 Cl py         
+    32      0.194867  6 Cl py                37     -0.173888  6 Cl pz         
+    33     -0.167409  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-3.747713D-01
+              MO Center=  8.1D-01, -2.1D+00,  9.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.545851  6 Cl pz                33      0.528179  6 Cl pz         
+    29     -0.251669  6 Cl pz                35      0.173161  6 Cl px         
+    31      0.165742  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.726502D-01
+              MO Center=  7.9D-01, -2.1D+00,  8.9D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.531248  6 Cl py                32      0.509949  6 Cl py         
+    28     -0.243517  6 Cl py                35     -0.199739  6 Cl px         
+    31     -0.191046  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.016465D-01
+              MO Center=  8.5D-01,  4.6D+00,  2.2D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.496899  2 F  px                12      0.383820  2 F  px         
+    17     -0.313513  2 F  py                18      0.283074  2 F  pz         
+    13     -0.242172  2 F  py                14      0.218653  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.016447D-01
+              MO Center=  8.5D-01,  4.6D+00,  2.2D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.471762  2 F  pz                16     -0.399656  2 F  px         
+    14      0.364404  2 F  pz                12     -0.308709  2 F  px         
+    17     -0.207472  2 F  py                13     -0.160261  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.013534D-01
+              MO Center=  8.5D-01,  4.6D+00,  2.2D+00, r^2= 4.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.532767  2 F  py                13      0.411303  2 F  py         
+    18      0.350103  2 F  pz                14      0.270278  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-3.006343D-02
+              MO Center= -2.9D-01,  4.2D-01, -4.1D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8     -0.413908  1 C  py                 6      0.404184  1 C  s          
+     9      0.339821  1 C  pz                20     -0.305391  3 H  s          
+     4     -0.268909  1 C  py                 5      0.230678  1 C  pz         
+    24     -0.231201  5 H  s                  7      0.153359  1 C  px         
+
+ Vector   20  Occ=0.000000D+00  E= 6.977370D-02
+              MO Center= -3.8D-01,  1.0D+00, -3.0D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.734631  3 H  s                  6     -0.613847  1 C  s          
+    24      0.468422  5 H  s                  8     -0.458237  1 C  py         
+     4     -0.250097  1 C  py                 7      0.247682  1 C  px         
+    19      0.190407  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 1.780025D-01
+              MO Center= -9.6D-01,  4.3D-01, -8.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.036277  5 H  s                 20     -0.585648  3 H  s          
+     7      0.559424  1 C  px                 9      0.468958  1 C  pz         
+     8      0.428817  1 C  py                 6     -0.342758  1 C  s          
+     3      0.250146  1 C  px                 5      0.199817  1 C  pz         
+     4      0.198427  1 C  py                23      0.157198  5 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 2.820277D-01
+              MO Center=  3.9D-01,  5.3D-01, -1.4D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.893849  4 H  s                  6     -1.184695  1 C  s          
+     7     -0.756362  1 C  px                 9      0.752882  1 C  pz         
+     3     -0.211775  1 C  px                 5      0.192831  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.118077D-01
+              MO Center=  6.7D-01, -1.8D+00,  6.9D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.720244  6 Cl s                 34     -1.578495  6 Cl s          
+    26     -0.412780  6 Cl s                  4     -0.290835  1 C  py         
+     5      0.185525  1 C  pz                 8      0.160809  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.249479D-01
+              MO Center=  6.2D-01, -1.7D+00,  6.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.797636  6 Cl py                36     -0.703565  6 Cl py         
+    33     -0.575785  6 Cl pz                37      0.510742  6 Cl pz         
+    30     -0.504068  6 Cl s                 34      0.486473  6 Cl s          
+     4     -0.419012  1 C  py                 8      0.289693  1 C  py         
+     7     -0.258486  1 C  px                 3      0.240103  1 C  px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.366720D-01
+              MO Center=  3.6D-01, -1.2D+00,  3.7D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.779100  6 Cl px                35     -0.711755  6 Cl px         
+     9      0.611232  1 C  pz                33     -0.562526  6 Cl pz         
+    37      0.518958  6 Cl pz                 7     -0.512948  1 C  px         
+     5     -0.433512  1 C  pz                21      0.340452  4 H  s          
+     3      0.310637  1 C  px                27     -0.227112  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.568826D-01
+              MO Center=  7.8D-01, -2.0D+00,  8.7D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.723733  6 Cl px                32      0.706517  6 Cl py         
+    33      0.680401  6 Cl pz                35     -0.674044  6 Cl px         
+    36     -0.656969  6 Cl py                37     -0.633527  6 Cl pz         
+    27     -0.209833  6 Cl px                28     -0.204902  6 Cl py         
+    29     -0.197265  6 Cl pz                 9     -0.184854  1 C  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.052363D-01
+              MO Center=  3.5D-02, -5.3D-01,  4.6D-02, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.834358  1 C  pz                 7     -0.732915  1 C  px         
+    33      0.550345  6 Cl pz                 5     -0.535985  1 C  pz         
+    31     -0.532562  6 Cl px                37     -0.528394  6 Cl pz         
+    35      0.514521  6 Cl px                 3      0.442551  1 C  px         
+    21      0.443551  4 H  s                  6     -0.242373  1 C  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.923193D-01
+              MO Center= -3.7D-01,  6.5D-01, -4.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20     -0.937204  3 H  s                 24      0.894557  5 H  s          
+     7      0.885338  1 C  px                 8      0.857856  1 C  py         
+     9      0.644824  1 C  pz                 4     -0.587853  1 C  py         
+     3     -0.571833  1 C  px                19      0.482131  3 H  s          
+     5     -0.447933  1 C  pz                23     -0.366775  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   1.08125488 y =   0.54080427 z =   1.76590223
+
+ moments of inertia (a.u.)
+ ------------------
+        2258.752533372487           3.437035930851        -103.769775225686
+           3.437035930851         317.931411966291        -354.992154008489
+        -103.769775225686        -354.992154008489        2073.529077105005
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.25   1.99  0.41  1.14  1.28  1.43
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.51
+    3 H    1     0.58   0.21  0.36
+    4 H    1     0.65   0.46  0.19
+    5 H    1     0.60   0.26  0.33
+    6 Cl  17    17.93   2.00  1.96  5.91  1.05  2.92  0.99  3.10
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -3.633087      0.000000     34.735672
+     1   0 1 0     -3.506692      0.000000     18.447617
+     1   0 0 1     -7.058941      0.000000     55.785844
+
+     2   2 0 0    -22.716346      0.000000     75.914717
+     2   1 1 0     -7.420235      0.000000     15.367435
+     2   1 0 1     -6.862481      0.000000    115.605594
+     2   0 2 0   -106.117456      0.000000    974.265489
+     2   0 1 1    -29.534886      0.000000    195.591473
+     2   0 0 2    -37.212272      0.000000    229.711861
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.647919   0.918937  -1.178370    0.042077  -0.062249  -0.025957
+   2 F       1.598315   8.657319   4.162611    0.000226   0.000825   0.000553
+   3 H       0.203216   3.346724   0.593478    0.032862   0.084077   0.040392
+   4 H       0.770311   0.999375  -2.716357    0.000471   0.015596  -0.013828
+   5 H      -3.020947  -0.033313  -2.315011   -0.080341  -0.024746  -0.056236
+   6 Cl      1.546222  -4.076156   1.754732    0.004706  -0.013503   0.055077
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     6
+ neb: final energy  -595.37431389284336     
+ neb: running bead                     7
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.62152772    0.84565370   -1.23730904     2.000
+     2    1.93812674    9.87314789    4.93720072     1.720
+     3    0.35267846    3.73388688    0.91426778     1.300
+     4    0.76774883    0.98014597   -2.72903827     1.300
+     5   -3.32955764   -0.06560202   -2.80059083     1.300
+     6    2.00774594   -4.99106905    2.46033309     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     27,     0 )       0
+    2 (     32,     0 )       0
+    3 (     23,     0 )       0
+    4 (     12,     0 )       0
+    5 (     21,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      147
+ molecular surface =    152.957 angstrom**2
+ molecular volume  =     91.763 angstrom**3
+ G(cav/disp)       =      1.625 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     460.5s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     460.5s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.2654767601  1.42D-02  5.63D-03    460.5
+                 2     -595.2655052004  1.95D-03  9.64D-04    460.7
+                 3     -595.2655063049  5.08D-04  2.62D-04    460.9
+                 4     -595.2655063983  1.66D-04  1.15D-04    461.1
+                 5     -595.2655064083  6.69D-05  5.12D-05    461.4
+                 6     -595.2655064109  2.97D-05  2.33D-05    461.6
+                 7     -595.2655064103  1.36D-05  1.07D-05    461.8
+                 8     -595.2655063906  6.24D-06  4.90D-06    462.0
+                 9     -595.2655063822  2.87D-06  2.28D-06    462.1
+                10     -595.2655063816  1.34D-06  1.07D-06    462.3
+                11     -595.2655063866  6.21D-07  4.92D-07    462.4
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.2655063866
+ (electrostatic) solvation energy =       595.2655063866 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.265506386562
+      One-electron energy =   -929.031826199532
+      Two-electron energy =    283.462462382796
+ Nuclear repulsion energy =     44.279356733946
+             COSMO energy =      6.024500696228
+
+        Time for solution =      1.9s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9805
+    2  -25.7457
+    3  -11.3856
+    4  -10.3700
+    5   -7.8329
+    6   -7.8329
+    7   -7.8329
+    8   -1.1938
+    9   -0.9480
+   10   -0.9084
+   11   -0.5429
+   12   -0.4624
+   13   -0.3702
+   14   -0.3701
+   15   -0.3693
+   16   -0.3027
+   17   -0.3027
+   18   -0.3027
+   19   -0.0546
+   20    0.0380
+   21    0.1113
+   22    0.3053
+   23    0.7235
+   24    0.8324
+   25    0.8597
+   26    0.8645
+   27    0.8909
+   28    0.9763
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.193781D+00
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843398  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224245  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.480252D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 8.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.564262  6 Cl s                 30      0.554964  6 Cl s          
+    26     -0.465203  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.083882D-01
+              MO Center= -1.0D-01,  4.8D-01, -9.5D-01, r^2= 8.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.617887  1 C  s                  2      0.238748  1 C  s          
+    21      0.218572  4 H  s                  1     -0.207205  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.429319D-01
+              MO Center= -5.7D-01,  4.3D-01, -7.3D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6     -0.351746  1 C  s                  3      0.327823  1 C  px         
+     7      0.285767  1 C  px                 5     -0.236599  1 C  pz         
+    21      0.218975  4 H  s                 24     -0.191708  5 H  s          
+     9     -0.183323  1 C  pz                22      0.175356  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-4.624100D-01
+              MO Center= -4.2D-01,  7.5D-01, -4.9D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.304158  1 C  pz                20      0.270466  3 H  s          
+     5      0.258238  1 C  pz                 8      0.225088  1 C  py         
+    24     -0.219026  5 H  s                  7      0.189708  1 C  px         
+     4      0.177509  1 C  py                19      0.157939  3 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-3.701866D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.437357  6 Cl pz                33      0.415380  6 Cl pz         
+    35     -0.383847  6 Cl px                31     -0.365038  6 Cl px         
+    29     -0.198686  6 Cl pz                27      0.174554  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-3.700632D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.348946  6 Cl py                35      0.346544  6 Cl px         
+    32      0.331865  6 Cl py                31      0.329519  6 Cl px         
+    37      0.310816  6 Cl pz                33      0.295553  6 Cl pz         
+    28     -0.158690  6 Cl py                27     -0.157575  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.692799D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.464836  6 Cl py                32      0.440466  6 Cl py         
+    35     -0.266389  6 Cl px                31     -0.252770  6 Cl px         
+    37     -0.225087  6 Cl pz                33     -0.212770  6 Cl pz         
+    28     -0.210799  6 Cl py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.026677D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.409865  2 F  px                18      0.403084  2 F  pz         
+    12      0.316474  2 F  px                14      0.311237  2 F  pz         
+    17     -0.308213  2 F  py                13     -0.237987  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.026674D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.497178  2 F  px                18     -0.398214  2 F  pz         
+    12      0.383892  2 F  px                14     -0.307478  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.026510D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.557455  2 F  py                13      0.430414  2 F  py         
+    18      0.323121  2 F  pz                14      0.249481  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-5.458740D-02
+              MO Center= -3.6D-01,  9.1D-01, -2.6D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.529079  3 H  s                  6     -0.445372  1 C  s          
+    24      0.362182  5 H  s                  9     -0.254350  1 C  pz         
+     8      0.232158  1 C  py                19      0.204146  3 H  s          
+     5     -0.199748  1 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 3.798224D-02
+              MO Center= -2.8D-01,  7.7D-01, -4.5D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.597837  1 C  py                20     -0.460955  3 H  s          
+     4      0.358423  1 C  py                 7     -0.244988  1 C  px         
+    24     -0.215760  5 H  s                  6      0.213440  1 C  s          
+
+ Vector   21  Occ=0.000000D+00  E= 1.113111D-01
+              MO Center= -9.9D-01,  3.9D-01, -9.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.825959  5 H  s                  7      0.476936  1 C  px         
+     9      0.399644  1 C  pz                20     -0.396699  3 H  s          
+     3      0.268498  1 C  px                 8      0.264873  1 C  py         
+     6     -0.247892  1 C  s                  5      0.215414  1 C  pz         
+    23      0.188079  5 H  s                  4      0.158351  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 3.052710D-01
+              MO Center=  4.2D-01,  5.2D-01, -1.5D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.981312  4 H  s                  6     -1.287615  1 C  s          
+     9      0.783007  1 C  pz                 7     -0.745391  1 C  px         
+     3     -0.201440  1 C  px                 5      0.191838  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.235056D-01
+              MO Center=  9.9D-01, -2.5D+00,  1.2D+00, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.816996  6 Cl s                 34     -1.674064  6 Cl s          
+    26     -0.434282  6 Cl s                  4     -0.168295  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.324414D-01
+              MO Center=  7.7D-01, -2.0D+00,  8.9D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.827408  6 Cl py                36     -0.751466  6 Cl py         
+    33     -0.512345  6 Cl pz                37      0.465244  6 Cl pz         
+     4     -0.432332  1 C  py                31     -0.378731  6 Cl px         
+    35      0.344004  6 Cl px                 8      0.328582  1 C  py         
+     5      0.309768  1 C  pz                30     -0.300970  6 Cl s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.596903D-01
+              MO Center=  8.1D-01, -2.1D+00,  9.7D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.840588  6 Cl px                35     -0.778951  6 Cl px         
+    33     -0.757338  6 Cl pz                37      0.701955  6 Cl pz         
+     7     -0.415517  1 C  px                 9      0.394144  1 C  pz         
+     3      0.260625  1 C  px                21      0.250833  4 H  s          
+    27     -0.244127  6 Cl px                 5     -0.232775  1 C  pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.645090D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.756285  6 Cl py                33      0.716371  6 Cl pz         
+    36     -0.702793  6 Cl py                31      0.680588  6 Cl px         
+    37     -0.665679  6 Cl pz                35     -0.632429  6 Cl px         
+    28     -0.219454  6 Cl py                29     -0.207875  6 Cl pz         
+    27     -0.197491  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 8.909100D-01
+              MO Center= -1.4D-01, -1.3D-01, -2.2D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.900749  1 C  px                 9     -0.881943  1 C  pz         
+     3     -0.548052  1 C  px                21     -0.539517  4 H  s          
+     5      0.521756  1 C  pz                31      0.434484  6 Cl px         
+    35     -0.409777  6 Cl px                 6      0.354638  1 C  s          
+    33     -0.294461  6 Cl pz                37      0.277219  6 Cl pz         
+
+ Vector   28  Occ=0.000000D+00  E= 9.762725D-01
+              MO Center=  4.5D-02, -4.0D-01, -1.3D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.766403  1 C  py                 8     -0.710499  1 C  py         
+    32      0.521612  6 Cl py                36     -0.516598  6 Cl py         
+     7      0.382552  1 C  px                 3     -0.380127  1 C  px         
+     5     -0.347003  1 C  pz                33     -0.343155  6 Cl pz         
+    37      0.339743  6 Cl pz                 9      0.327669  1 C  pz         
+
+
+ center of mass
+ --------------
+ x =   1.41098857 y =   0.40403572 z =   2.32400439
+
+ moments of inertia (a.u.)
+ ------------------
+        3072.174138912729          30.205972319811        -145.139458901789
+          30.205972319811         428.284588150684        -420.276707402809
+        -145.139458901789        -420.276707402809        2826.889820954871
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.19   1.99  0.43  1.08  1.32  1.37
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.53   0.15  0.38
+    4 H    1     0.65   0.48  0.18
+    5 H    1     0.63   0.21  0.42
+    6 Cl  17    17.99   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -4.491880      0.000000     45.636525
+     1   0 1 0     -3.181162      0.000000     13.732510
+     1   0 0 1     -8.721428      0.000000     74.221253
+
+     2   2 0 0    -25.261032      0.000000    116.452316
+     2   1 1 0     -8.212407      0.000000      0.999341
+     2   1 0 1    -11.256901      0.000000    182.261677
+     2   0 2 0   -136.166759      0.000000   1319.992220
+     2   0 1 1    -35.770170      0.000000    224.601277
+     2   0 0 2    -46.400991      0.000000    347.601067
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.621528   0.845654  -1.237309    0.173935  -0.051296  -0.101055
+   2 F       1.938127   9.873148   4.937201    0.000038   0.000111   0.000103
+   3 H       0.352678   3.733887   0.914268    0.023646   0.069335   0.035379
+   4 H       0.767749   0.980146  -2.729038   -0.122859   0.000615   0.120995
+   5 H      -3.329558  -0.065602  -2.800591   -0.075609  -0.016991  -0.056751
+   6 Cl      2.007746  -4.991069   2.460333    0.000849  -0.001774   0.001328
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     7
+ neb: final energy  -595.26550638656204     
+ neb: running bead                     8
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.60331806    0.80500661   -1.25524461     2.000
+     2    2.33845570   11.10986223    5.74446377     1.720
+     3    0.49200314    4.16623946    1.19574951     1.300
+     4    0.71029858    1.02822463   -2.82488779     1.300
+     5   -3.66769003   -0.18257095   -3.34070608     1.300
+     6    2.39496994   -5.90774282    3.12546731     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     27,     0 )       0
+    2 (     32,     0 )       0
+    3 (     27,     0 )       0
+    4 (     14,     0 )       0
+    5 (     23,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      155
+ molecular surface =    161.496 angstrom**2
+ molecular volume  =     96.610 angstrom**3
+ G(cav/disp)       =      1.667 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     462.7s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     462.7s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.1682854508  4.24D-03  1.29D-03    462.7
+                 2     -595.1682894829  1.29D-04  6.65D-05    463.0
+                 3     -595.1682894929  3.51D-05  2.76D-05    463.3
+                 4     -595.1682895025  1.55D-05  9.09D-06    463.5
+                 5     -595.1682894825  6.87D-06  5.92D-06    463.7
+                 6     -595.1682895104  2.44D-06  1.91D-06    463.9
+                 7     -595.1682894899  1.05D-06  6.33D-07    464.1
+                 8     -595.1682895006  4.85D-07  4.23D-07    464.2
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.1682895006
+ (electrostatic) solvation energy =       595.1682895006 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.168289500565
+      One-electron energy =   -918.393244340938
+      Two-electron energy =    278.305124460675
+ Nuclear repulsion energy =     38.820834842858
+             COSMO energy =      6.098995536840
+
+        Time for solution =      1.5s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9778
+    2  -25.7449
+    3  -11.3640
+    4  -10.3674
+    5   -7.8303
+    6   -7.8303
+    7   -7.8303
+    8   -1.1930
+    9   -0.9462
+   10   -0.8892
+   11   -0.5090
+   12   -0.3986
+   13   -0.3683
+   14   -0.3683
+   15   -0.3683
+   16   -0.3019
+   17   -0.3019
+   18   -0.3019
+   19   -0.0879
+   20    0.0378
+   21    0.0580
+   22    0.3025
+   23    0.7296
+   24    0.8596
+   25    0.8666
+   26    0.8668
+   27    0.9034
+   28    0.9490
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.192986D+00
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.461844D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 8.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.565237  6 Cl s                 30      0.554647  6 Cl s          
+    26     -0.465345  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.892360D-01
+              MO Center= -6.5D-02,  4.8D-01, -1.0D+00, r^2= 8.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.602540  1 C  s                  2      0.240312  1 C  s          
+    21      0.227691  4 H  s                  1     -0.205242  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.089665D-01
+              MO Center= -4.7D-01,  4.6D-01, -6.2D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.455583  1 C  s                  5      0.296069  1 C  pz         
+     3     -0.277307  1 C  px                 9      0.245708  1 C  pz         
+     7     -0.239457  1 C  px                21     -0.218368  4 H  s          
+    22     -0.201417  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-3.985989D-01
+              MO Center= -6.5D-01,  6.0D-01, -7.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.333452  5 H  s                  9     -0.279305  1 C  pz         
+    20     -0.259658  3 H  s                  7     -0.243452  1 C  px         
+     5     -0.211137  1 C  pz                 8     -0.210368  1 C  py         
+     3     -0.179450  1 C  px                23      0.166712  5 H  s          
+     4     -0.152442  1 C  py         
+
+ Vector   13  Occ=2.000000D+00  E=-3.683088D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.481262  6 Cl px                31      0.456356  6 Cl px         
+    37     -0.322817  6 Cl pz                33     -0.306142  6 Cl pz         
+    27     -0.218362  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-3.682985D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.426768  6 Cl pz                33      0.404647  6 Cl pz         
+    35      0.316079  6 Cl px                31      0.299701  6 Cl px         
+    36      0.239492  6 Cl py                32      0.227227  6 Cl py         
+    29     -0.193623  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-3.682783D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.527594  6 Cl py                32      0.499974  6 Cl py         
+    28     -0.239266  6 Cl py                37     -0.230407  6 Cl pz         
+    33     -0.218243  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.018767D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.495181  2 F  py                18      0.384731  2 F  pz         
+    13      0.382334  2 F  py                14      0.297055  2 F  pz         
+    16      0.179590  2 F  px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.018693D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.523708  2 F  pz                14      0.404367  2 F  pz         
+    17     -0.335773  2 F  py                13     -0.259258  2 F  py         
+    16     -0.196105  2 F  px                12     -0.151417  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.018691D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.595618  2 F  px                12      0.459891  2 F  px         
+    17     -0.259857  2 F  py                13     -0.200641  2 F  py         
+
+ Vector   19  Occ=0.000000D+00  E=-8.785963D-02
+              MO Center= -3.6D-01,  1.3D+00, -1.3D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.597396  3 H  s                 24      0.395017  5 H  s          
+     6     -0.329298  1 C  s                 19      0.251753  3 H  s          
+
+ Vector   20  Occ=0.000000D+00  E= 3.777542D-02
+              MO Center= -2.5D-01,  6.1D-01, -5.2D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.654779  1 C  py                 4      0.397151  1 C  py         
+    20     -0.316881  3 H  s                  7     -0.199526  1 C  px         
+
+ Vector   21  Occ=0.000000D+00  E= 5.800574D-02
+              MO Center= -9.7D-01,  3.7D-01, -1.0D+00, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.661157  5 H  s                  7      0.456011  1 C  px         
+     9      0.364459  1 C  pz                 3      0.291884  1 C  px         
+    20     -0.289501  3 H  s                  5      0.226313  1 C  pz         
+    23      0.194795  5 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 3.025159D-01
+              MO Center=  3.8D-01,  5.4D-01, -1.5D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.956800  4 H  s                  6     -1.269365  1 C  s          
+     9      0.812783  1 C  pz                 7     -0.681426  1 C  px         
+     5      0.212289  1 C  pz                 3     -0.191389  1 C  px         
+
+ Vector   23  Occ=0.000000D+00  E= 7.296444D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.858457  6 Cl s                 34     -1.713908  6 Cl s          
+    26     -0.443694  6 Cl s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.595764D-01
+              MO Center=  1.1D+00, -2.8D+00,  1.5D+00, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.932435  6 Cl py                36     -0.862959  6 Cl py         
+    33     -0.579714  6 Cl pz                37      0.536508  6 Cl pz         
+    31     -0.446134  6 Cl px                35      0.412901  6 Cl px         
+    28     -0.270922  6 Cl py                 4     -0.257721  1 C  py         
+     9     -0.208958  1 C  pz                 8      0.207180  1 C  py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.665947D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.942932  6 Cl px                35     -0.875950  6 Cl px         
+    33     -0.811255  6 Cl pz                37      0.753624  6 Cl pz         
+    27     -0.273649  6 Cl px                29      0.235435  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.668025D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.769248  6 Cl py                33      0.726892  6 Cl pz         
+    36     -0.714678  6 Cl py                37     -0.675325  6 Cl pz         
+    31      0.662116  6 Cl px                35     -0.615144  6 Cl px         
+    28     -0.223237  6 Cl py                29     -0.210945  6 Cl pz         
+    27     -0.192147  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.033982D-01
+              MO Center= -3.7D-01,  3.3D-01, -5.1D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     -0.984047  1 C  pz                 7      0.927093  1 C  px         
+    21     -0.594111  4 H  s                  3     -0.589816  1 C  px         
+     5      0.578743  1 C  pz                 6      0.399387  1 C  s          
+    22     -0.271118  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.489935D-01
+              MO Center= -1.6D-01,  8.2D-02, -4.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.899407  1 C  py                 8     -0.776600  1 C  py         
+     3     -0.447373  1 C  px                 7      0.430202  1 C  px         
+     5     -0.307284  1 C  pz                32      0.275898  6 Cl py         
+    36     -0.266457  6 Cl py                 9      0.250660  1 C  pz         
+    33     -0.189767  6 Cl pz                37      0.183253  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   1.71692303 y =   0.27820877 z =   2.87513936
+
+ moments of inertia (a.u.)
+ ------------------
+        4024.298420849848          36.498328733948        -196.406314868330
+          36.498328733948         557.624975208289        -502.198298603395
+        -196.406314868330        -502.198298603395        3706.218513822035
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.18   1.99  0.45  1.03  1.37  1.33
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.43   0.11  0.32
+    4 H    1     0.70   0.48  0.22
+    5 H    1     0.70   0.18  0.51
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -5.105580      0.000000     55.675294
+     1   0 1 0     -2.803343      0.000000      9.399065
+     1   0 0 1     -9.985297      0.000000     92.331806
+
+     2   2 0 0    -28.583961      0.000000    163.107850
+     2   1 1 0    -10.270940      0.000000     -6.175732
+     2   1 0 1    -16.913018      0.000000    263.528714
+     2   0 2 0   -168.743643      0.000000   1726.521922
+     2   0 1 1    -43.103981      0.000000    257.110234
+     2   0 0 2    -57.834173      0.000000    493.079016
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.603318   0.805007  -1.255245    0.054935  -0.045127   0.025819
+   2 F       2.338456  11.109862   5.744464    0.000027   0.000061   0.000067
+   3 H       0.492003   4.166239   1.195750    0.014001   0.049212   0.024597
+   4 H       0.710299   1.028225  -2.824888   -0.007132   0.009405  -0.001366
+   5 H      -3.667690  -0.182571  -3.340706   -0.061860  -0.013253  -0.049436
+   6 Cl      2.394970  -5.907743   3.125467    0.000029  -0.000296   0.000318
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     8
+ neb: final energy  -595.16828950056549     
+ neb: running bead                     9
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.58170293    0.75787632   -1.26866730     2.000
+     2    2.69883838   12.55099824    6.47734632     1.720
+     3    0.62149695    4.69075376    1.47047419     1.300
+     4    0.65237797    1.06683112   -2.93285964     1.300
+     5   -3.99398013   -0.34677554   -3.85788538     1.300
+     6    2.63145149   -6.82372894    3.47595824     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     29,     0 )       0
+    4 (     15,     0 )       0
+    5 (     27,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      161
+ molecular surface =    168.087 angstrom**2
+ molecular volume  =    100.136 angstrom**3
+ G(cav/disp)       =      1.700 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     464.5s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     464.5s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.0971795288  2.98D-03  1.28D-03    464.6
+                 2     -595.0971812768  1.58D-04  1.25D-04    464.8
+                 3     -595.0971813001  9.31D-05  8.60D-05    465.2
+                 4     -595.0971813134  6.46D-05  4.51D-05    465.5
+                 5     -595.0971813205  2.41D-05  2.18D-05    465.9
+                 6     -595.0971813221  1.87D-05  1.34D-05    466.2
+                 7     -595.0971813203  9.16D-06  7.20D-06    466.5
+                 8     -595.0971813321  7.57D-06  4.10D-06    466.7
+                 9     -595.0971813147  4.08D-06  3.08D-06    466.9
+                10     -595.0971813126  1.68D-06  1.34D-06    467.2
+                11     -595.0971813187  1.29D-06  7.08D-07    467.4
+                12     -595.0971813370  7.43D-07  4.92D-07    467.6
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.0971813370
+ (electrostatic) solvation energy =       595.0971813370 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.097181336992
+      One-electron energy =   -910.232299188169
+      Two-electron energy =    274.306037640109
+ Nuclear repulsion energy =     34.753801848419
+             COSMO energy =      6.075278362650
+
+        Time for solution =      3.1s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9778
+    2  -25.7453
+    3  -11.3554
+    4  -10.3674
+    5   -7.8303
+    6   -7.8303
+    7   -7.8303
+    8   -1.1934
+    9   -0.9463
+   10   -0.8782
+   11   -0.4984
+   12   -0.3684
+   13   -0.3684
+   14   -0.3684
+   15   -0.3449
+   16   -0.3023
+   17   -0.3023
+   18   -0.3023
+   19   -0.1104
+   20    0.0197
+   21    0.0378
+   22    0.2966
+   23    0.7300
+   24    0.8658
+   25    0.8667
+   26    0.8667
+   27    0.9175
+   28    0.9228
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.193406D+00
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.462668D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 8.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.565312  6 Cl s                 30      0.554587  6 Cl s          
+    26     -0.465337  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.782250D-01
+              MO Center= -5.8D-02,  4.7D-01, -1.0D+00, r^2= 8.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.599271  1 C  s                  2      0.246156  1 C  s          
+    21      0.227411  4 H  s                  1     -0.205742  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-4.984032D-01
+              MO Center= -3.9D-01,  4.2D-01, -5.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.500882  1 C  s                  5      0.341155  1 C  pz         
+     9      0.290158  1 C  pz                 3     -0.236832  1 C  px         
+    21     -0.217661  4 H  s                 22     -0.213869  4 H  s          
+     7     -0.198502  1 C  px         
+
+ Vector   12  Occ=2.000000D+00  E=-3.684241D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.493946  6 Cl py                32      0.468150  6 Cl py         
+    37     -0.298613  6 Cl pz                33     -0.283017  6 Cl pz         
+    28     -0.224030  6 Cl py         
+
+ Vector   13  Occ=2.000000D+00  E=-3.684060D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.402218  6 Cl px                37     -0.386427  6 Cl pz         
+    31      0.381286  6 Cl px                33     -0.366322  6 Cl pz         
+    27     -0.182454  6 Cl px                29      0.175293  6 Cl pz         
+    36     -0.168564  6 Cl py                32     -0.159787  6 Cl py         
+
+ Vector   14  Occ=2.000000D+00  E=-3.684037D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.413955  6 Cl px                31      0.392418  6 Cl px         
+    37      0.317854  6 Cl pz                33      0.301315  6 Cl pz         
+    36      0.259082  6 Cl py                32      0.245611  6 Cl py         
+    27     -0.187781  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.449028D-01
+              MO Center= -1.1D+00,  3.2D-01, -1.2D+00, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.486947  5 H  s                  7     -0.268221  1 C  px         
+     9     -0.251165  1 C  pz                20     -0.192332  3 H  s          
+    23      0.190474  5 H  s                  3     -0.187430  1 C  px         
+     5     -0.176100  1 C  pz                 8     -0.169444  1 C  py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.022982D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.514865  2 F  py                13      0.397533  2 F  py         
+    18      0.368897  2 F  pz                14      0.284829  2 F  pz         
+    16      0.155904  2 F  px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.022898D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.485545  2 F  pz                14      0.374900  2 F  pz         
+    16     -0.365256  2 F  px                12     -0.282022  2 F  px         
+    17     -0.237288  2 F  py                13     -0.183215  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.022897D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.517449  2 F  px                12      0.399534  2 F  px         
+    17     -0.322619  2 F  py                13     -0.249101  2 F  py         
+    18      0.231591  2 F  pz                14      0.178816  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-1.104225D-01
+              MO Center= -8.6D-02,  1.9D+00,  2.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.657991  3 H  s                 24      0.320218  5 H  s          
+    19      0.304722  3 H  s                  6     -0.175966  1 C  s          
+
+ Vector   20  Occ=0.000000D+00  E= 1.969020D-02
+              MO Center= -9.0D-01,  3.8D-01, -1.0D+00, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.551906  5 H  s                  7      0.371353  1 C  px         
+     9      0.303538  1 C  pz                 8      0.292338  1 C  py         
+    20     -0.261955  3 H  s                  3      0.258717  1 C  px         
+     5      0.206309  1 C  pz                 4      0.198285  1 C  py         
+    23      0.173620  5 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.776971D-02
+              MO Center= -3.3D-01,  4.3D-01, -6.7D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.603517  1 C  py                 4      0.361543  1 C  py         
+     7     -0.331963  1 C  px                 3     -0.204419  1 C  px         
+
+ Vector   22  Occ=0.000000D+00  E= 2.965841D-01
+              MO Center=  3.3D-01,  5.6D-01, -1.5D+00, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.895553  4 H  s                  6     -1.213227  1 C  s          
+     9      0.823988  1 C  pz                 7     -0.615832  1 C  px         
+     5      0.230562  1 C  pz                 3     -0.179562  1 C  px         
+     8     -0.159776  1 C  py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.299759D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.861675  6 Cl s                 34     -1.716973  6 Cl s          
+    26     -0.444432  6 Cl s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.657989D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.993377  6 Cl py                36     -0.922436  6 Cl py         
+    33     -0.599807  6 Cl pz                37      0.556972  6 Cl pz         
+    31     -0.437882  6 Cl px                35      0.406614  6 Cl px         
+    28     -0.288327  6 Cl py                29      0.174094  6 Cl pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.667019D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.914682  6 Cl px                35     -0.849736  6 Cl px         
+    33     -0.843321  6 Cl pz                37      0.783441  6 Cl pz         
+    27     -0.265449  6 Cl px                29      0.244739  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.667149D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.740328  6 Cl py                31      0.726430  6 Cl px         
+    33      0.695281  6 Cl pz                36     -0.687766  6 Cl py         
+    35     -0.674856  6 Cl px                37     -0.645918  6 Cl pz         
+    28     -0.214849  6 Cl py                27     -0.210816  6 Cl px         
+    29     -0.201776  6 Cl pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.175280D-01
+              MO Center= -4.3D-01,  3.8D-01, -4.8D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.073293  1 C  pz                 7     -0.804099  1 C  px         
+     5     -0.695796  1 C  pz                21      0.540348  4 H  s          
+     3      0.525055  1 C  px                 6     -0.339145  1 C  s          
+    22      0.270244  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.228315D-01
+              MO Center= -7.7D-02,  1.1D+00, -2.2D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.846758  1 C  py                 8     -0.713161  1 C  py         
+    19      0.682477  3 H  s                 20     -0.470908  3 H  s          
+     5      0.207417  1 C  pz                 7     -0.203540  1 C  px         
+    21      0.187510  4 H  s          
+
+
+ center of mass
+ --------------
+ x =   1.93606631 y =   0.20841346 z =   3.24715488
+
+ moments of inertia (a.u.)
+ ------------------
+        5185.698874873162          12.469412213607        -241.623549383318
+          12.469412213607         680.199861025864        -662.009068923414
+        -241.623549383318        -662.009068923414        4791.251329282690
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.11   1.99  0.48  0.98  1.41  1.25
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.20   0.05  0.15
+    4 H    1     0.72   0.48  0.24
+    5 H    1     0.97   0.22  0.75
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -4.627391      0.000000     62.813898
+     1   0 1 0     -1.843497      0.000000      6.913659
+     1   0 0 1     -9.895364      0.000000    104.455132
+
+     2   2 0 0    -34.749464      0.000000    202.064688
+     2   1 1 0    -13.474287      0.000000      1.951871
+     2   1 0 1    -25.121308      0.000000    331.664466
+     2   0 2 0   -206.966341      0.000000   2236.031526
+     2   0 1 1    -52.875514      0.000000    327.789144
+     2   0 0 2    -70.826767      0.000000    618.307335
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.581703   0.757876  -1.268667    0.045708  -0.009343   0.039614
+   2 F       2.698838  12.550998   6.477346    0.000025   0.000067   0.000062
+   3 H       0.621497   4.690754   1.470474    0.003824   0.016904   0.007808
+   4 H       0.652378   1.066831  -2.932860    0.002425   0.005561  -0.006442
+   5 H      -3.993980  -0.346776  -3.857885   -0.052000  -0.013090  -0.041119
+   6 Cl      2.631451  -6.823729   3.475958    0.000018  -0.000099   0.000077
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     9
+ neb: final energy  -595.09718133699153     
+ neb: reducing timestep=   5.0000000000000010E-002
+ neb: sum0a,sum0b,sum0,sum0_old=  0.21006617926805987       0.26035105521336754       0.26035105521336754       0.21006617926805987                         1 F   5.0000000000000010E-002
+ neb: |<s|s>|,<g|s>=   4.5832977130889054E-002  0.21006617926805987     
+ neb: s=g and itm reset to 0
+ neb: sum,sum0,sum0_old=  0.21006617926805987       0.26035105521336754       0.21006617926805987     
+ neb: |<s|s>|,<g|s>=   4.5832977130889054E-002  0.21006617926805987     
+ neb: taking fixed point step, running internal beads
+ neb: running bead                     2
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.47779457    1.02157392   -0.72558772     2.000
+     2   -0.01100234    4.41299141    1.56370065     1.720
+     3    0.25472688    2.12705556    0.57658044     1.300
+     4    0.50365601    0.98691729   -2.34777218     1.300
+     5   -2.27004886    0.77903864   -0.25998793     1.300
+     6    0.66755433   -1.53408191    0.74029003     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     24,     0 )       0
+    3 (      5,     0 )       0
+    4 (     14,     0 )       0
+    5 (     13,     0 )       0
+    6 (     24,     0 )       0
+ number of -cosmo- surface points =       98
+ molecular surface =     90.161 angstrom**2
+ molecular volume  =     55.816 angstrom**3
+ G(cav/disp)       =      1.311 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     468.4s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     468.4s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5267833893  1.82D-02  4.41D-03    468.5
+                 2     -595.5267972921  3.90D-04  2.74D-04    468.6
+                 3     -595.5267973255  5.93D-05  4.60D-05    468.8
+                 4     -595.5267973248  1.01D-05  7.78D-06    469.1
+                 5     -595.5267973288  1.72D-06  1.31D-06    469.2
+                 6     -595.5267973241  2.99D-07  2.17D-07    469.3
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5267973241
+ (electrostatic) solvation energy =       595.5267973241 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.526797324081
+      One-electron energy =  -1044.164637803599
+      Two-electron energy =    339.946414015572
+ Nuclear repulsion energy =    101.762672050031
+             COSMO energy =      6.928754413915
+
+        Time for solution =      0.9s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0520
+    2  -25.8301
+    3  -11.1078
+    4  -10.4536
+    5   -7.9181
+    6   -7.9131
+    7   -7.9130
+    8   -1.2808
+    9   -1.1579
+   10   -0.8700
+   11   -0.6533
+   12   -0.6177
+   13   -0.5006
+   14   -0.4243
+   15   -0.4151
+   16   -0.3706
+   17   -0.3678
+   18   -0.2901
+   19    0.2863
+   20    0.3339
+   21    0.3848
+   22    0.5074
+   23    0.7644
+   24    0.8285
+   25    0.8356
+   26    0.8895
+   27    0.9410
+   28    1.0244
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.280821D+00
+              MO Center= -2.3D-03,  2.2D+00,  7.8D-01, r^2= 5.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.792393  2 F  s                 10     -0.245580  2 F  s          
+    11      0.224641  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.157940D+00
+              MO Center=  1.2D-01, -2.2D-01,  1.3D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.458839  6 Cl s                  6      0.415904  1 C  s          
+    26     -0.365409  6 Cl s                 34      0.300263  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.699967D-01
+              MO Center= -5.1D-03,  3.5D-02, -2.1D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.573696  1 C  s                 34     -0.459281  6 Cl s          
+    30     -0.358288  6 Cl s                 26      0.291529  6 Cl s          
+     1     -0.169785  1 C  s                  2      0.159653  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.533230D-01
+              MO Center= -1.9D-01,  3.8D-01, -4.5D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.269644  1 C  px                 5     -0.248783  1 C  pz         
+    21      0.226321  4 H  s                  7      0.224371  1 C  px         
+     9     -0.213019  1 C  pz                23     -0.187971  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-6.176868D-01
+              MO Center= -1.5D-01,  6.3D-01, -1.8D-02, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      0.207371  3 H  s                  5      0.206269  1 C  pz         
+     3      0.202309  1 C  px                 4      0.185206  1 C  py         
+     9      0.176020  1 C  pz                 7      0.174237  1 C  px         
+     8      0.155723  1 C  py                17     -0.153485  2 F  py         
+    15     -0.152304  2 F  s          
+
+ Vector   13  Occ=2.000000D+00  E=-5.006392D-01
+              MO Center=  1.2D-01, -1.7D-01,  1.6D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.408993  6 Cl py                36      0.260987  6 Cl py         
+    34     -0.216691  6 Cl s                 33     -0.214782  6 Cl pz         
+     4     -0.210753  1 C  py                 8     -0.191485  1 C  py         
+    28     -0.190120  6 Cl py                31     -0.154603  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-4.242934D-01
+              MO Center=  2.6D-01, -1.5D-01,  4.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.445696  6 Cl pz                37      0.410769  6 Cl pz         
+    32      0.250219  6 Cl py                36      0.247061  6 Cl py         
+    17      0.214258  2 F  py                29     -0.206161  6 Cl pz         
+    13      0.180141  2 F  py         
+
+ Vector   15  Occ=2.000000D+00  E=-4.150888D-01
+              MO Center=  2.5D-01, -6.0D-01,  3.1D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.512757  6 Cl px                35      0.487020  6 Cl px         
+    27     -0.237022  6 Cl px                33     -0.233080  6 Cl pz         
+    37     -0.224294  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.705832D-01
+              MO Center= -6.0D-03,  2.3D+00,  8.1D-01, r^2= 5.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18     -0.427257  2 F  pz                16      0.391015  2 F  px         
+    14     -0.338641  2 F  pz                12      0.310450  2 F  px         
+    17      0.268917  2 F  py                13      0.214092  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.678142D-01
+              MO Center= -1.8D-03,  2.3D+00,  8.0D-01, r^2= 6.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.491078  2 F  px                12      0.393103  2 F  px         
+    18      0.349097  2 F  pz                20      0.277837  3 H  s          
+    14      0.272999  2 F  pz                 6     -0.169786  1 C  s          
+    17     -0.160209  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-2.900766D-01
+              MO Center=  3.2D-03,  1.4D+00,  4.6D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.447154  2 F  py                 6      0.360385  1 C  s          
+    13      0.349973  2 F  py                18      0.271916  2 F  pz         
+    36     -0.247248  6 Cl py                 9      0.244643  1 C  pz         
+    32     -0.224982  6 Cl py                 4      0.218906  1 C  py         
+     8      0.213863  1 C  py                14      0.212657  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 2.863121D-01
+              MO Center= -3.2D-02, -6.8D-02, -8.2D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.837345  1 C  s                 34     -1.077749  6 Cl s          
+     8     -1.044615  1 C  py                36     -0.976568  6 Cl py         
+    37      0.608275  6 Cl pz                24     -0.512339  5 H  s          
+    35      0.463226  6 Cl px                22     -0.421833  4 H  s          
+     9      0.391982  1 C  pz                 4     -0.282583  1 C  py         
+
+ Vector   20  Occ=0.000000D+00  E= 3.339044D-01
+              MO Center= -4.1D-01,  4.6D-01, -6.1D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.783409  1 C  s                 24     -1.342298  5 H  s          
+    22     -1.303618  4 H  s                  9     -0.617485  1 C  pz         
+     7     -0.500756  1 C  px                 8      0.265311  1 C  py         
+    36      0.265011  6 Cl py                30      0.259047  6 Cl s          
+    20     -0.171279  3 H  s                  5     -0.150822  1 C  pz         
+
+ Vector   21  Occ=0.000000D+00  E= 3.847689D-01
+              MO Center= -4.9D-01,  4.0D-01, -7.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.969735  4 H  s                 24     -1.941184  5 H  s          
+     7     -1.489583  1 C  px                 9      1.205013  1 C  pz         
+     3     -0.207526  1 C  px                20     -0.185660  3 H  s          
+     5      0.159868  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 5.073842D-01
+              MO Center=  1.9D-01,  7.7D-01,  2.9D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.712784  3 H  s                  6     -1.624873  1 C  s          
+     9     -1.203807  1 C  pz                 8     -0.831758  1 C  py         
+     7     -0.782025  1 C  px                34      0.593283  6 Cl s          
+    15     -0.554564  2 F  s                 30     -0.500637  6 Cl s          
+    24     -0.410106  5 H  s                 17      0.333243  2 F  py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.643947D-01
+              MO Center=  4.7D-01, -1.2D+00,  4.8D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -1.465172  6 Cl s                 30      1.362950  6 Cl s          
+    32     -0.753026  6 Cl py                36      0.562892  6 Cl py         
+    20      0.424133  3 H  s                  8     -0.399992  1 C  py         
+     6     -0.368846  1 C  s                 26     -0.303782  6 Cl s          
+    31      0.233715  6 Cl px                33      0.224374  6 Cl pz         
+
+ Vector   24  Occ=0.000000D+00  E= 8.285181D-01
+              MO Center=  2.6D-01, -8.3D-01,  2.5D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -1.016303  6 Cl pz                33      0.964108  6 Cl pz         
+    35     -0.675247  6 Cl px                31      0.631611  6 Cl px         
+    34      0.445803  6 Cl s                 32      0.318103  6 Cl py         
+    29     -0.273773  6 Cl pz                30     -0.262800  6 Cl s          
+     6     -0.221841  1 C  s                  9     -0.206964  1 C  pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.356370D-01
+              MO Center=  3.8D-01, -8.4D-01,  4.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35     -1.025189  6 Cl px                31      1.007230  6 Cl px         
+    37      0.734480  6 Cl pz                33     -0.706164  6 Cl pz         
+    27     -0.286079  6 Cl px                24     -0.254186  5 H  s          
+    22      0.246967  4 H  s                 29      0.200154  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.895457D-01
+              MO Center= -3.0D-01,  6.9D-02, -3.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.429714  6 Cl s                 30     -1.048657  6 Cl s          
+    36      0.802173  6 Cl py                 8      0.672574  1 C  py         
+    20     -0.561679  3 H  s                  9      0.543582  1 C  pz         
+    37     -0.541824  6 Cl pz                35     -0.530568  6 Cl px         
+     7      0.520080  1 C  px                32     -0.471982  6 Cl py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.409998D-01
+              MO Center=  3.0D-01,  2.2D-01,  2.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -1.523519  6 Cl s                 20      1.446581  3 H  s          
+    36     -1.344382  6 Cl py                30      0.974759  6 Cl s          
+     7      0.751033  1 C  px                32      0.723339  6 Cl py         
+     3     -0.394375  1 C  px                15     -0.379555  2 F  s          
+    19     -0.339455  3 H  s                 24      0.274738  5 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.024438D+00
+              MO Center= -3.7D-02,  6.7D-01, -3.7D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.219518  1 C  pz                 7     -1.003473  1 C  px         
+     8     -0.935738  1 C  py                34     -0.716114  6 Cl s          
+     5     -0.583166  1 C  pz                 4      0.577538  1 C  py         
+    21      0.573417  4 H  s                 22      0.534746  4 H  s          
+    36     -0.506213  6 Cl py                24     -0.450810  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.23014037 y =   0.67222162 z =   0.64995368
+
+ moments of inertia (a.u.)
+ ------------------
+         488.530620901502          53.999182039307         -10.345795223468
+          53.999182039307          68.935022120421         -51.046259368723
+         -10.345795223468         -51.046259368723         459.966209352404
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.98   1.99  0.38  1.75  1.26  1.61
+    2 F    9     9.80   1.98  0.42  2.48  1.56  3.35
+    3 H    1     0.54   0.46  0.08
+    4 H    1     0.76   0.50  0.25
+    5 H    1     0.75   0.51  0.23
+    6 Cl  17    17.18   2.00  1.96  5.91  1.10  3.07  0.86  2.27
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.352594      0.000000      6.870969
+     1   0 1 0     -2.564036      0.000000     23.659985
+     1   0 0 1     -1.621048      0.000000     20.273530
+
+     2   2 0 0    -19.371634      0.000000     14.418182
+     2   1 1 0      0.683835      0.000000    -21.504576
+     2   1 0 1     -0.799846      0.000000      9.880963
+     2   0 2 0    -36.912502      0.000000    227.645315
+     2   0 1 1     -4.955607      0.000000     37.058436
+     2   0 0 2    -21.755213      0.000000     40.393874
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.477795   1.021574  -0.725588   -0.003174   0.027084   0.046002
+   2 F      -0.011002   4.412991   1.563701   -0.005173  -0.075888  -0.050005
+   3 H       0.254727   2.127056   0.576580   -0.016468  -0.093244  -0.021060
+   4 H       0.503656   0.986917  -2.347772    0.001006  -0.017187   0.074337
+   5 H      -2.270049   0.779039  -0.259988    0.091429  -0.017261   0.023952
+   6 Cl      0.667554  -1.534082   0.740290   -0.067620   0.176497  -0.073225
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     2
+ neb: final energy  -595.52679732408137     
+ neb: running bead                     3
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.59990221    1.01580506   -1.16345400     2.000
+     2    0.48084718    4.75900487    2.77263213     1.720
+     3   -0.16656330    2.64860299   -0.09781949     1.300
+     4    0.81900732    0.93731285   -2.55179938     1.300
+     5   -2.29114588    0.70043193   -0.15556967     1.300
+     6    0.77290046   -1.83549876    1.22720623     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     22,     0 )       0
+    2 (     28,     0 )       0
+    3 (      8,     0 )       0
+    4 (     12,     0 )       0
+    5 (     13,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      109
+ molecular surface =    105.727 angstrom**2
+ molecular volume  =     65.218 angstrom**3
+ G(cav/disp)       =      1.389 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     469.5s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     469.5s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5890022660  5.37D-03  1.32D-03    469.6
+                 2     -595.5890045832  7.07D-05  3.37D-05    469.8
+                 3     -595.5890045860  1.08D-05  8.32D-06    470.0
+                 4     -595.5890045763  2.47D-06  2.00D-06    470.1
+                 5     -595.5890045876  5.91D-07  4.92D-07    470.2
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5890045876
+ (electrostatic) solvation energy =       595.5890045876 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.589004587560
+      One-electron energy =  -1010.092977854528
+      Two-electron energy =    322.974886940515
+ Nuclear repulsion energy =     84.646842551782
+             COSMO energy =      6.882243774672
+
+        Time for solution =      0.7s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0592
+    2  -25.8082
+    3  -11.2332
+    4  -10.4506
+    5   -7.9141
+    6   -7.9116
+    7   -7.9114
+    8   -1.2349
+    9   -1.0662
+   10   -0.9320
+   11   -0.6829
+   12   -0.5597
+   13   -0.4458
+   14   -0.4261
+   15   -0.4169
+   16   -0.3455
+   17   -0.3449
+   18   -0.3284
+   19    0.1222
+   20    0.2545
+   21    0.3813
+   22    0.4257
+   23    0.7299
+   24    0.8096
+   25    0.8404
+   26    0.8794
+   27    0.9270
+   28    1.0488
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.234919D+00
+              MO Center=  2.5D-01,  2.5D+00,  1.5D+00, r^2= 3.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.828501  2 F  s                 10     -0.253186  2 F  s          
+    11      0.229356  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.066224D+00
+              MO Center=  1.6D-01, -4.3D-01,  2.6D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.472515  6 Cl s                 34      0.396988  6 Cl s          
+    26     -0.379574  6 Cl s                  6      0.358617  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.319864D-01
+              MO Center= -6.1D-02,  1.4D-01, -1.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.540643  1 C  s                 34     -0.366203  6 Cl s          
+    30     -0.330582  6 Cl s                 26      0.275134  6 Cl s          
+     2      0.182591  1 C  s                  1     -0.176136  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.828717D-01
+              MO Center= -2.6D-01,  4.7D-01, -6.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.309202  1 C  px                 7      0.277636  1 C  px         
+     5     -0.254504  1 C  pz                21      0.235273  4 H  s          
+     9     -0.231001  1 C  pz                23     -0.203508  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.596830D-01
+              MO Center= -2.1D-01,  5.5D-01, -2.9D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.316223  1 C  py                 8      0.273592  1 C  py         
+    19      0.236985  3 H  s                 20      0.178421  3 H  s          
+     5      0.172591  1 C  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-4.458067D-01
+              MO Center=  2.3D-01, -6.6D-01,  3.7D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.465887  6 Cl py                36      0.416332  6 Cl py         
+    28     -0.220166  6 Cl py                33     -0.207374  6 Cl pz         
+    37     -0.176748  6 Cl pz                 9      0.163334  1 C  pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.261100D-01
+              MO Center=  4.0D-01, -9.3D-01,  6.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.394751  6 Cl pz                31      0.389591  6 Cl px         
+    37     -0.370635  6 Cl pz                35      0.368319  6 Cl px         
+    29      0.184107  6 Cl pz                32     -0.184034  6 Cl py         
+    27     -0.181775  6 Cl px                36     -0.174994  6 Cl py         
+
+ Vector   15  Occ=2.000000D+00  E=-4.169284D-01
+              MO Center=  3.1D-01, -7.1D-01,  5.3D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.415039  6 Cl px                35      0.392134  6 Cl px         
+    33      0.306866  6 Cl pz                37      0.285723  6 Cl pz         
+    32      0.203889  6 Cl py                27     -0.193509  6 Cl px         
+    36      0.194130  6 Cl py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.454504D-01
+              MO Center=  2.5D-01,  2.5D+00,  1.5D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.618788  2 F  px                12      0.490081  2 F  px         
+    18     -0.169218  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.449373D-01
+              MO Center=  2.6D-01,  2.5D+00,  1.5D+00, r^2= 4.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.534579  2 F  py                13      0.423044  2 F  py         
+    18     -0.326613  2 F  pz                14     -0.259319  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.283656D-01
+              MO Center=  2.1D-01,  2.3D+00,  1.3D+00, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.487394  2 F  pz                14      0.394126  2 F  pz         
+    17      0.327765  2 F  py                20     -0.322823  3 H  s          
+     6      0.283481  1 C  s                 13      0.266332  2 F  py         
+     8      0.209069  1 C  py         
+
+ Vector   19  Occ=0.000000D+00  E= 1.221979D-01
+              MO Center= -1.5D-01,  1.9D-01, -3.1D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.563089  1 C  pz                 8     -0.510090  1 C  py         
+    36     -0.449920  6 Cl py                 7      0.408274  1 C  px         
+    37      0.363381  6 Cl pz                 6      0.318896  1 C  s          
+    34     -0.313049  6 Cl s                  4     -0.240390  1 C  py         
+     5      0.235851  1 C  pz                32     -0.219740  6 Cl py         
+
+ Vector   20  Occ=0.000000D+00  E= 2.544993D-01
+              MO Center= -4.2D-01,  3.9D-01, -6.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.740006  1 C  s                 24     -1.187807  5 H  s          
+    22     -1.119266  4 H  s                  8     -0.330923  1 C  py         
+     9     -0.170198  1 C  pz                 7     -0.153332  1 C  px         
+
+ Vector   21  Occ=0.000000D+00  E= 3.812674D-01
+              MO Center= -3.7D-01,  3.6D-01, -8.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      2.009810  4 H  s                 24     -1.934159  5 H  s          
+     7     -1.489710  1 C  px                 9      1.171701  1 C  pz         
+     3     -0.250509  1 C  px                 5      0.182822  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 4.257433D-01
+              MO Center= -1.1D-01,  1.3D+00, -1.1D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.047238  3 H  s                  6     -1.463719  1 C  s          
+     8     -0.952921  1 C  py                 9     -0.641832  1 C  pz         
+     7     -0.270576  1 C  px                15     -0.225763  2 F  s          
+    18      0.225198  2 F  pz                30     -0.224815  6 Cl s          
+     4     -0.218730  1 C  py                34      0.176699  6 Cl s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.299260D-01
+              MO Center=  5.6D-01, -1.2D+00,  8.0D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.662722  6 Cl s                 34     -1.599642  6 Cl s          
+    32     -0.391206  6 Cl py                26     -0.382647  6 Cl s          
+    36      0.306608  6 Cl py                20      0.278065  3 H  s          
+    33      0.246035  6 Cl pz                31      0.209267  6 Cl px         
+     6     -0.207276  1 C  s                 37     -0.190490  6 Cl pz         
+
+ Vector   24  Occ=0.000000D+00  E= 8.095692D-01
+              MO Center=  2.5D-01, -6.1D-01,  3.9D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.762418  6 Cl pz                37     -0.697388  6 Cl pz         
+    32      0.643303  6 Cl py                36     -0.573427  6 Cl py         
+    31      0.424831  6 Cl px                35     -0.379027  6 Cl px         
+    19      0.248358  3 H  s                  5      0.232871  1 C  pz         
+     9     -0.228294  1 C  pz                 4      0.221760  1 C  py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.403537D-01
+              MO Center=  4.2D-01, -9.6D-01,  6.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.007982  6 Cl px                35     -0.980638  6 Cl px         
+    37      0.704173  6 Cl pz                33     -0.687899  6 Cl pz         
+    24     -0.331164  5 H  s                 27     -0.287687  6 Cl px         
+    22      0.202598  4 H  s                 29      0.196308  6 Cl pz         
+    36     -0.195348  6 Cl py                32      0.169745  6 Cl py         
+
+ Vector   26  Occ=0.000000D+00  E= 8.793514D-01
+              MO Center=  1.2D-01, -3.4D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.170869  6 Cl py                34      0.998563  6 Cl s          
+    32     -0.885261  6 Cl py                 9     -0.701151  1 C  pz         
+    30     -0.703097  6 Cl s                 35     -0.519392  6 Cl px         
+     8      0.503239  1 C  py                37     -0.451345  6 Cl pz         
+     5      0.431281  1 C  pz                31      0.383688  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.270173D-01
+              MO Center= -2.0D-01, -4.4D-02, -3.9D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.069123  1 C  py                37     -0.753320  6 Cl pz         
+    34      0.707874  6 Cl s                  4     -0.552261  1 C  py         
+    33      0.522454  6 Cl pz                35     -0.519312  6 Cl px         
+    30     -0.506413  6 Cl s                 19     -0.455747  3 H  s          
+     7      0.417036  1 C  px                22     -0.368123  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.048813D+00
+              MO Center= -3.3D-01,  4.9D-01, -5.5D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.753957  1 C  py                 4     -0.685020  1 C  py         
+     7     -0.592537  1 C  px                 3      0.530103  1 C  px         
+     6      0.519726  1 C  s                  5      0.452225  1 C  pz         
+    32      0.415803  6 Cl py                36     -0.372355  6 Cl py         
+    30      0.310231  6 Cl s                 33     -0.305972  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   0.39588533 y =   0.61947090 z =   1.14219669
+
+ moments of inertia (a.u.)
+ ------------------
+         673.995840943689          31.653906584146         -33.945842985307
+          31.653906584146         156.330893661824        -106.136234621487
+         -33.945842985307        -106.136234621487         567.230211431092
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.73   1.99  0.39  1.50  1.19  1.66
+    2 F    9     9.85   1.98  0.42  2.47  1.58  3.40
+    3 H    1     0.69   0.45  0.24
+    4 H    1     0.64   0.46  0.18
+    5 H    1     0.62   0.45  0.17
+    6 Cl  17    17.47   2.00  1.96  5.91  1.09  2.96  0.92  2.64
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -1.073814      0.000000     12.228817
+     1   0 1 0     -2.578905      0.000000     22.008743
+     1   0 0 1     -3.501776      0.000000     36.030283
+
+     2   2 0 0    -19.449484      0.000000     20.343465
+     2   1 1 0     -1.570009      0.000000     -8.456584
+     2   1 0 1     -2.660336      0.000000     30.594087
+     2   0 2 0    -41.109976      0.000000    275.682511
+     2   0 1 1    -11.171668      0.000000     70.610685
+     2   0 0 2    -26.670981      0.000000    109.457200
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.599902   1.015805  -1.163454   -0.031310  -0.014121  -0.072370
+   2 F       0.480847   4.759005   2.772632    0.001805   0.001471   0.007940
+   3 H      -0.166563   2.648603  -0.097819   -0.025148  -0.023442  -0.028537
+   4 H       0.819007   0.937313  -2.551799    0.020915   0.020960   0.041929
+   5 H      -2.291146   0.700432  -0.155570    0.046698   0.017707   0.051403
+   6 Cl      0.772900  -1.835499   1.227206   -0.012959  -0.002575  -0.000364
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     3
+ neb: final energy  -595.58900458756034     
+ neb: running bead                     4
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.58782453    1.00057260   -1.09742255     2.000
+     2    1.08464434    6.07368067    3.34420395     1.720
+     3   -0.26409643    2.74897157    0.09213796     1.300
+     4    0.76634280    0.96271760   -2.66808185     1.300
+     5   -2.63783215    0.67840137   -0.76616380     1.300
+     6    0.98443571   -2.63490666    1.48923874     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     23,     0 )       0
+    2 (     31,     0 )       0
+    3 (     15,     0 )       0
+    4 (     12,     0 )       0
+    5 (     16,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      125
+ molecular surface =    117.144 angstrom**2
+ molecular volume  =     71.461 angstrom**3
+ G(cav/disp)       =      1.446 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     470.4s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     470.4s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5802912967  5.38D-03  2.09D-03    470.5
+                 2     -595.5802936584  8.53D-05  4.78D-05    470.7
+                 3     -595.5802936609  1.31D-05  7.56D-06    470.9
+                 4     -595.5802936605  2.54D-06  1.95D-06    471.0
+                 5     -595.5802936635  5.90D-07  5.06D-07    471.1
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5802936635
+ (electrostatic) solvation energy =       595.5802936635 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.580293663452
+      One-electron energy =   -978.586467847467
+      Two-electron energy =    307.373076126592
+ Nuclear repulsion energy =     69.301503901993
+             COSMO energy =      6.331594155431
+
+        Time for solution =      0.7s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0509
+    2  -25.7713
+    3  -11.3147
+    4  -10.4387
+    5   -7.9019
+    6   -7.9004
+    7   -7.9003
+    8   -1.2085
+    9   -1.0162
+   10   -0.9564
+   11   -0.6695
+   12   -0.5884
+   13   -0.4220
+   14   -0.4159
+   15   -0.4151
+   16   -0.3188
+   17   -0.3187
+   18   -0.3125
+   19    0.0383
+   20    0.2503
+   21    0.3099
+   22    0.3384
+   23    0.7149
+   24    0.7937
+   25    0.8142
+   26    0.8761
+   27    0.9351
+   28    0.9992
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.208457D+00
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.840039  2 F  s                 10     -0.254252  2 F  s          
+    11      0.226370  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.016222D+00
+              MO Center=  3.0D-01, -8.7D-01,  4.3D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.498623  6 Cl s                 34      0.452378  6 Cl s          
+    26     -0.403000  6 Cl s                  6      0.309195  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.563899D-01
+              MO Center= -1.3D-01,  1.5D-01, -2.4D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.548231  1 C  s                 34     -0.299561  6 Cl s          
+    30     -0.286843  6 Cl s                 26      0.240125  6 Cl s          
+     2      0.202987  1 C  s                  1     -0.184345  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.694826D-01
+              MO Center= -3.2D-01,  5.0D-01, -7.4D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.346113  1 C  px                 7      0.283098  1 C  px         
+    21      0.238733  4 H  s                  5     -0.231176  1 C  pz         
+    23     -0.203418  5 H  s                  9     -0.187703  1 C  pz         
+
+ Vector   12  Occ=2.000000D+00  E=-5.884491D-01
+              MO Center= -3.4D-01,  7.2D-01, -4.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.295043  1 C  py                19      0.253457  3 H  s          
+     8      0.243189  1 C  py                 5      0.240681  1 C  pz         
+    20      0.199908  3 H  s                  9      0.193975  1 C  pz         
+     3      0.164025  1 C  px                23     -0.150676  5 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-4.219670D-01
+              MO Center=  3.9D-01, -1.1D+00,  5.7D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.442033  6 Cl py                36      0.428877  6 Cl py         
+    33     -0.217721  6 Cl pz                28     -0.210280  6 Cl py         
+    37     -0.211191  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.158770D-01
+              MO Center=  5.2D-01, -1.4D+00,  7.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.477826  6 Cl px                35      0.456430  6 Cl px         
+    33     -0.330092  6 Cl pz                37     -0.315044  6 Cl pz         
+    27     -0.223870  6 Cl px                29      0.154657  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.150732D-01
+              MO Center=  5.1D-01, -1.4D+00,  7.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.397215  6 Cl pz                37      0.379731  6 Cl pz         
+    32      0.303513  6 Cl py                31      0.292169  6 Cl px         
+    36      0.288320  6 Cl py                35      0.279372  6 Cl px         
+    29     -0.186314  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.187848D-01
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 4.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.618798  2 F  px                12      0.483496  2 F  px         
+    18     -0.150478  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.187170D-01
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.461136  2 F  py                18     -0.456416  2 F  pz         
+    13      0.360340  2 F  py                14     -0.356608  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.125100D-01
+              MO Center=  5.6D-01,  3.2D+00,  1.7D+00, r^2= 6.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.432095  2 F  py                18      0.429185  2 F  pz         
+    13      0.335642  2 F  py                14      0.333216  2 F  pz         
+    20     -0.238762  3 H  s                 16      0.192298  2 F  px         
+     6      0.175917  1 C  s          
+
+ Vector   19  Occ=0.000000D+00  E= 3.826139D-02
+              MO Center= -1.2D-01,  1.2D-01, -2.8D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.496489  1 C  py                 9     -0.416971  1 C  pz         
+     6     -0.324044  1 C  s                 36      0.305174  6 Cl py         
+     4      0.284919  1 C  py                 7     -0.269996  1 C  px         
+     5     -0.237544  1 C  pz                32      0.211054  6 Cl py         
+    37     -0.210008  6 Cl pz                 3     -0.153517  1 C  px         
+
+ Vector   20  Occ=0.000000D+00  E= 2.502849D-01
+              MO Center= -5.5D-01,  4.6D-01, -8.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.729459  1 C  s                 24     -1.212296  5 H  s          
+    22     -1.122396  4 H  s                  9     -0.393826  1 C  pz         
+     7     -0.276003  1 C  px                20     -0.201856  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.099264D-01
+              MO Center= -1.7D-01,  1.3D+00, -1.7D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.768878  3 H  s                  6     -0.946498  1 C  s          
+     8     -0.876393  1 C  py                 9     -0.534406  1 C  pz         
+     7     -0.374894  1 C  px                24     -0.296496  5 H  s          
+     4     -0.236144  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 3.384090D-01
+              MO Center= -4.3D-01,  4.4D-01, -1.0D+00, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.686573  4 H  s                 24     -1.526286  5 H  s          
+     7     -1.305275  1 C  px                 9      0.867273  1 C  pz         
+    20     -0.276320  3 H  s                  3     -0.274073  1 C  px         
+     5      0.179740  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.148589D-01
+              MO Center=  5.7D-01, -1.6D+00,  8.5D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.755517  6 Cl s                 34     -1.641851  6 Cl s          
+    26     -0.412285  6 Cl s                 32     -0.251546  6 Cl py         
+    36      0.218107  6 Cl py                 4     -0.169938  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 7.936501D-01
+              MO Center=  2.2D-01, -7.4D-01,  3.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.755164  6 Cl pz                37     -0.680616  6 Cl pz         
+    32      0.521206  6 Cl py                36     -0.461691  6 Cl py         
+     9     -0.405946  1 C  pz                31      0.372372  6 Cl px         
+     5      0.338715  1 C  pz                35     -0.335652  6 Cl px         
+     8     -0.319541  1 C  py                19      0.279985  3 H  s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.142000D-01
+              MO Center=  4.4D-01, -1.1D+00,  6.3D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.003414  6 Cl px                35     -0.921326  6 Cl px         
+    33     -0.567510  6 Cl pz                37      0.526897  6 Cl pz         
+     7     -0.476254  1 C  px                27     -0.291074  6 Cl px         
+     9      0.287338  1 C  pz                21      0.208461  4 H  s          
+    24     -0.195082  5 H  s                  3      0.189819  1 C  px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.760561D-01
+              MO Center=  1.9D-01, -7.4D-01,  2.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -1.076498  6 Cl py                32      1.017364  6 Cl py         
+     9      0.469016  1 C  pz                34     -0.402490  6 Cl s          
+    21      0.378772  4 H  s                 23      0.351575  5 H  s          
+    30      0.340847  6 Cl s                 28     -0.288043  6 Cl py         
+    35      0.265672  6 Cl px                 5     -0.249493  1 C  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.350761D-01
+              MO Center=  2.8D-02, -4.0D-01, -7.7D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -0.745048  6 Cl pz                 8      0.714165  1 C  py         
+    33      0.692294  6 Cl pz                 9      0.528042  1 C  pz         
+    35     -0.503849  6 Cl px                 5     -0.472733  1 C  pz         
+    31      0.465252  6 Cl px                 7      0.441998  1 C  px         
+    19     -0.408429  3 H  s                  3     -0.358057  1 C  px         
+
+ Vector   28  Occ=0.000000D+00  E= 9.991603D-01
+              MO Center= -2.4D-01,  5.2D-01, -5.4D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.938312  1 C  py                 4     -0.785278  1 C  py         
+     9     -0.652894  1 C  pz                 5      0.557387  1 C  pz         
+     7      0.434016  1 C  px                21     -0.336404  4 H  s          
+    32      0.329381  6 Cl py                 6      0.321427  1 C  s          
+    19     -0.298852  3 H  s                 24      0.255580  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.66421828 y =   0.57517693 z =   1.43605043
+
+ moments of inertia (a.u.)
+ ------------------
+        1111.804750755497           0.755224673019         -62.064659223439
+           0.755224673019         207.601520604237        -175.651408891336
+         -62.064659223439        -175.651408891336         979.449255331343
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.41   1.99  0.41  1.39  1.16  1.46
+    2 F    9     9.95   1.98  0.41  2.48  1.60  3.47
+    3 H    1     0.71   0.44  0.27
+    4 H    1     0.65   0.44  0.20
+    5 H    1     0.65   0.44  0.21
+    6 Cl  17    17.65   2.00  1.96  5.91  1.08  2.92  0.95  2.83
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -2.123272      0.000000     20.834673
+     1   0 1 0     -3.278354      0.000000     20.263239
+     1   0 0 1     -4.896967      0.000000     45.488251
+
+     2   2 0 0    -20.169022      0.000000     36.751425
+     2   1 1 0     -5.266379      0.000000      9.887117
+     2   1 0 1     -4.547484      0.000000     61.391028
+     2   0 2 0    -58.241794      0.000000    464.983606
+     2   0 1 1    -17.987960      0.000000    106.673159
+     2   0 0 2    -30.600360      0.000000    153.296620
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.587825   1.000573  -1.097423    0.001216  -0.049038  -0.050261
+   2 F       1.084644   6.073681   3.344204    0.004806   0.010247   0.011216
+   3 H      -0.264096   2.748972   0.092138   -0.017184   0.028755  -0.001681
+   4 H       0.766343   0.962718  -2.668082    0.024590   0.023370  -0.008003
+   5 H      -2.637832   0.678401  -0.766164   -0.026407   0.022261   0.025952
+   6 Cl      0.984436  -2.634907   1.489239    0.012979  -0.035595   0.022776
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     4
+ neb: final energy  -595.58029366345170     
+ neb: running bead                     5
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.55462053    0.95392816   -1.05411739     2.000
+     2    1.04984146    7.51452421    3.51294493     1.720
+     3   -0.03579564    2.94218580    0.39238570     1.300
+     4    0.75067215    0.97636526   -2.68118488     1.300
+     5   -2.67299897    0.37588860   -1.90763190     1.300
+     6    1.01047426   -3.08529003    1.48470651     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     21,     0 )       0
+    2 (     32,     0 )       0
+    3 (     17,     0 )       0
+    4 (     14,     0 )       0
+    5 (     17,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      129
+ molecular surface =    127.920 angstrom**2
+ molecular volume  =     77.184 angstrom**3
+ G(cav/disp)       =      1.500 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     471.3s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     471.4s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5177489733  5.27D-03  1.69D-03    471.4
+                 2     -595.5177516437  2.92D-04  2.10D-04    471.6
+                 3     -595.5177516801  7.93D-05  6.13D-05    471.8
+                 4     -595.5177516869  2.26D-05  1.77D-05    472.0
+                 5     -595.5177516813  6.46D-06  5.09D-06    472.2
+                 6     -595.5177516885  1.85D-06  1.47D-06    472.3
+                 7     -595.5177516850  5.42D-07  4.33D-07    472.4
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5177516850
+ (electrostatic) solvation energy =       595.5177516850 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.517751684957
+      One-electron energy =   -962.793760733243
+      Two-electron energy =    299.654787956440
+ Nuclear repulsion energy =     61.673408271903
+             COSMO energy =      5.947812819942
+
+        Time for solution =      1.1s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0450
+    2  -25.7521
+    3  -11.3533
+    4  -10.4325
+    5   -7.8956
+    6   -7.8943
+    7   -7.8943
+    8   -1.1972
+    9   -1.0011
+   10   -0.9377
+   11   -0.6006
+   12   -0.5867
+   13   -0.4125
+   14   -0.4111
+   15   -0.4107
+   16   -0.3064
+   17   -0.3064
+   18   -0.3047
+   19    0.0098
+   20    0.1936
+   21    0.2672
+   22    0.2963
+   23    0.7116
+   24    0.8002
+   25    0.8176
+   26    0.8849
+   27    0.9338
+   28    1.0044
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.197235D+00
+              MO Center=  5.6D-01,  4.0D+00,  1.9D+00, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.842719  2 F  s                 10     -0.254355  2 F  s          
+    11      0.224789  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.001058D+00
+              MO Center=  4.5D-01, -1.4D+00,  6.2D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.543830  6 Cl s                 34      0.508030  6 Cl s          
+    26     -0.442663  6 Cl s                  6      0.200156  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.376538D-01
+              MO Center= -1.6D-01,  3.4D-01, -6.0D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.606312  1 C  s                  2      0.216689  1 C  s          
+     1     -0.199343  1 C  s                 34     -0.195760  6 Cl s          
+    30     -0.184165  6 Cl s                 21      0.160892  4 H  s          
+    26      0.155276  6 Cl s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.005749D-01
+              MO Center= -5.2D-01,  4.1D-01, -7.8D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.389780  1 C  px                 7      0.324474  1 C  px         
+    23     -0.226012  5 H  s                 21      0.198681  4 H  s          
+    24     -0.193554  5 H  s                 22      0.151814  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.866986D-01
+              MO Center= -1.8D-01,  8.3D-01, -3.5D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.328298  1 C  pz                 9      0.288809  1 C  pz         
+    19      0.229144  3 H  s                  4      0.217880  1 C  py         
+    20      0.215490  3 H  s                  8      0.206983  1 C  py         
+
+ Vector   13  Occ=2.000000D+00  E=-4.124555D-01
+              MO Center=  4.3D-01, -1.4D+00,  6.3D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.423695  6 Cl pz                37      0.415854  6 Cl pz         
+    32     -0.298566  6 Cl py                36     -0.299510  6 Cl py         
+    29     -0.200684  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.110574D-01
+              MO Center=  5.3D-01, -1.6D+00,  7.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.561002  6 Cl px                35      0.541145  6 Cl px         
+    27     -0.263487  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-4.106524D-01
+              MO Center=  5.2D-01, -1.6D+00,  7.5D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.422716  6 Cl py                36      0.411259  6 Cl py         
+    33      0.369793  6 Cl pz                37      0.353259  6 Cl pz         
+    28     -0.199470  6 Cl py                29     -0.172865  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.064394D-01
+              MO Center=  5.6D-01,  4.0D+00,  1.9D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.596896  2 F  px                12      0.462374  2 F  px         
+    17     -0.221858  2 F  py                13     -0.171907  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.064230D-01
+              MO Center=  5.6D-01,  4.0D+00,  1.9D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.532951  2 F  pz                14      0.412827  2 F  pz         
+    17     -0.294174  2 F  py                16     -0.231810  2 F  px         
+    13     -0.227936  2 F  py                12     -0.179588  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.047385D-01
+              MO Center=  5.5D-01,  4.0D+00,  1.8D+00, r^2= 5.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.535755  2 F  py                13      0.413523  2 F  py         
+    18      0.347538  2 F  pz                14      0.268157  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 9.849741D-03
+              MO Center= -1.4D-01,  8.2D-02, -2.6D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.491223  1 C  py                 6     -0.416045  1 C  s          
+     9     -0.350683  1 C  pz                 4      0.304408  1 C  py         
+    36      0.266686  6 Cl py                 5     -0.220660  1 C  pz         
+    32      0.204576  6 Cl py                 7     -0.169361  1 C  px         
+    37     -0.164020  6 Cl pz         
+
+ Vector   20  Occ=0.000000D+00  E= 1.936032D-01
+              MO Center= -4.5D-01,  1.0D+00, -2.8D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.228524  1 C  s                 20     -1.063185  3 H  s          
+    24     -0.771665  5 H  s                  8      0.480456  1 C  py         
+     7     -0.280066  1 C  px                22     -0.231081  4 H  s          
+     4      0.183015  1 C  py         
+
+ Vector   21  Occ=0.000000D+00  E= 2.672047D-01
+              MO Center= -8.7D-01,  6.1D-01, -6.2D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.347221  5 H  s                 20     -0.894327  3 H  s          
+     7      0.748687  1 C  px                 9      0.623346  1 C  pz         
+     8      0.578732  1 C  py                 6     -0.397490  1 C  s          
+     3      0.230609  1 C  px                 5      0.188743  1 C  pz         
+     4      0.183127  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 2.962821D-01
+              MO Center=  3.4D-01,  5.1D-01, -1.4D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.904119  4 H  s                  6     -1.068771  1 C  s          
+     9      0.820057  1 C  pz                 7     -0.788988  1 C  px         
+     3     -0.202507  1 C  px                 5      0.202048  1 C  pz         
+    24     -0.200254  5 H  s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.116310D-01
+              MO Center=  5.8D-01, -1.7D+00,  8.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.767630  6 Cl s                 34     -1.641767  6 Cl s          
+    26     -0.417705  6 Cl s                 32     -0.197897  6 Cl py         
+     4     -0.183450  1 C  py                36      0.183664  6 Cl py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.001656D-01
+              MO Center=  2.7D-01, -1.0D+00,  4.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.801270  6 Cl px                35     -0.726620  6 Cl px         
+    33     -0.649247  6 Cl pz                37      0.590242  6 Cl pz         
+     7     -0.458405  1 C  px                 9      0.406051  1 C  pz         
+     3      0.330370  1 C  px                21      0.318458  4 H  s          
+     5     -0.275223  1 C  pz                27     -0.233450  6 Cl px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.175680D-01
+              MO Center=  4.6D-01, -1.4D+00,  6.5D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.725001  6 Cl pz                37     -0.674909  6 Cl pz         
+    32      0.665882  6 Cl py                31      0.635686  6 Cl px         
+    36     -0.616767  6 Cl py                35     -0.591795  6 Cl px         
+     9     -0.224427  1 C  pz                29     -0.209970  6 Cl pz         
+    28     -0.192928  6 Cl py                27     -0.184091  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.848962D-01
+              MO Center=  4.0D-01, -1.3D+00,  5.6D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.965463  6 Cl py                36     -0.940398  6 Cl py         
+    33     -0.528370  6 Cl pz                37      0.511110  6 Cl pz         
+    31     -0.390484  6 Cl px                35      0.381175  6 Cl px         
+    28     -0.276945  6 Cl py                30      0.238728  6 Cl s          
+    34     -0.239032  6 Cl s                  4     -0.210916  1 C  py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.338410D-01
+              MO Center= -1.4D-01, -1.3D-01, -2.5D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.870046  1 C  px                 9     -0.845829  1 C  pz         
+    35     -0.552208  6 Cl px                 5      0.533288  1 C  pz         
+     3     -0.524204  1 C  px                31      0.514137  6 Cl px         
+    37      0.465861  6 Cl pz                21     -0.458161  4 H  s          
+    33     -0.448840  6 Cl pz                 6      0.243949  1 C  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.004353D+00
+              MO Center= -3.7D-01,  7.3D-01, -6.6D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.736618  1 C  pz                 4      0.630130  1 C  py         
+     7      0.611702  1 C  px                 8     -0.614633  1 C  py         
+     3     -0.516193  1 C  px                 5     -0.509780  1 C  pz         
+    34     -0.494818  6 Cl s                 23      0.416005  5 H  s          
+    30      0.375874  6 Cl s                 19      0.313283  3 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.67620016 y =   0.73415773 z =   1.47527274
+
+ moments of inertia (a.u.)
+ ------------------
+        1575.021027621903           0.118096781005         -63.817335722805
+           0.118096781005         222.347186255207        -252.351517985267
+         -63.817335722805        -252.351517985267        1425.794148885903
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.34   1.99  0.40  1.28  1.21  1.47
+    2 F    9     9.99   1.98  0.41  2.48  1.61  3.51
+    3 H    1     0.66   0.33  0.33
+    4 H    1     0.66   0.45  0.21
+    5 H    1     0.65   0.37  0.28
+    6 Cl  17    17.70   2.00  1.96  5.91  1.08  2.91  0.95  2.88
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -2.169276      0.000000     21.340790
+     1   0 1 0     -4.359938      0.000000     25.198796
+     1   0 0 1     -5.443506      0.000000     46.335380
+
+     2   2 0 0    -20.576221      0.000000     36.832831
+     2   1 1 0     -5.810908      0.000000     14.450681
+     2   1 0 1     -3.597087      0.000000     65.276871
+     2   0 2 0    -80.043909      0.000000    685.246826
+     2   0 1 1    -23.702797      0.000000    151.496519
+     2   0 0 2    -31.593984      0.000000    166.189806
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.554621   0.953928  -1.054117    0.025199  -0.057271   0.011118
+   2 F       1.049841   7.514524   3.512945    0.001193   0.005495   0.003898
+   3 H      -0.035796   2.942186   0.392386    0.024882   0.081436   0.036062
+   4 H       0.750672   0.976365  -2.681185    0.000647   0.016504  -0.023768
+   5 H      -2.672999   0.375889  -1.907632   -0.065817  -0.010749  -0.049644
+   6 Cl      1.010474  -3.085290   1.484707    0.013895  -0.035416   0.022333
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     5
+ neb: final energy  -595.51775168495749     
+ neb: running bead                     6
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.64584642    0.91590502   -1.17826040     2.000
+     2    1.59721833    8.65339172    4.16011106     1.720
+     3    0.20436982    3.34968345    0.59445224     1.300
+     4    0.77032798    1.00028512   -2.71701030     1.300
+     5   -3.02397139   -0.03443076   -2.31623447     1.300
+     6    1.54492403   -4.07378742    1.75396353     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     22,     0 )       0
+    4 (     12,     0 )       0
+    5 (     20,     0 )       0
+    6 (     30,     0 )       0
+ number of -cosmo- surface points =      142
+ molecular surface =    142.338 angstrom**2
+ molecular volume  =     85.654 angstrom**3
+ G(cav/disp)       =      1.572 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     472.7s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     472.7s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.3738531921  6.62D-03  2.57D-03    472.7
+                 2     -595.3738598261  3.41D-04  1.59D-04    472.9
+                 3     -595.3738598499  4.70D-05  2.74D-05    473.1
+                 4     -595.3738598511  1.04D-05  7.52D-06    473.4
+                 5     -595.3738598652  2.93D-06  2.19D-06    473.5
+                 6     -595.3738598603  8.74D-07  6.20D-07    473.7
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.3738598603
+ (electrostatic) solvation energy =       595.3738598603 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.373859860306
+      One-electron energy =   -943.151505066209
+      Two-electron energy =    290.300585517550
+ Nuclear repulsion energy =     51.541847192756
+             COSMO energy =      5.935212495597
+
+        Time for solution =      1.0s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9929
+    2  -25.7450
+    3  -11.3986
+    4  -10.3816
+    5   -7.8446
+    6   -7.8443
+    7   -7.8442
+    8   -1.1927
+    9   -0.9561
+   10   -0.9291
+   11   -0.5823
+   12   -0.5337
+   13   -0.3768
+   14   -0.3752
+   15   -0.3734
+   16   -0.3016
+   17   -0.3016
+   18   -0.3013
+   19   -0.0292
+   20    0.0699
+   21    0.1776
+   22    0.2825
+   23    0.7115
+   24    0.8252
+   25    0.8366
+   26    0.8564
+   27    0.9056
+   28    0.9927
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.192688D+00
+              MO Center=  8.5D-01,  4.6D+00,  2.2D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843329  2 F  s                 10     -0.254356  2 F  s          
+    11      0.224311  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.561302D-01
+              MO Center=  7.7D-01, -2.0D+00,  8.4D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.546493  6 Cl s                 34      0.545293  6 Cl s          
+    26     -0.454918  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.290903D-01
+              MO Center= -1.3D-01,  3.9D-01, -8.0D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.619674  1 C  s                  2      0.229662  1 C  s          
+     1     -0.204583  1 C  s                 21      0.191399  4 H  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.823360D-01
+              MO Center= -5.8D-01,  3.9D-01, -8.0D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.360077  1 C  px                 7      0.312567  1 C  px         
+     6     -0.234407  1 C  s                 21      0.218260  4 H  s          
+    24     -0.193519  5 H  s                  5     -0.183611  1 C  pz         
+    22      0.172840  4 H  s                 23     -0.168361  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.337429D-01
+              MO Center= -2.9D-01,  8.3D-01, -3.8D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.304572  1 C  pz                 5      0.287962  1 C  pz         
+     8      0.244129  1 C  py                20      0.245238  3 H  s          
+     4      0.210423  1 C  py                19      0.187671  3 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-3.768210D-01
+              MO Center=  8.2D-01, -2.2D+00,  9.3D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.511311  6 Cl px                31      0.495701  6 Cl px         
+    27     -0.236034  6 Cl px                36      0.200111  6 Cl py         
+    32      0.192273  6 Cl py                37     -0.176521  6 Cl pz         
+    33     -0.170065  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-3.752372D-01
+              MO Center=  8.1D-01, -2.1D+00,  9.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.546197  6 Cl pz                33      0.528976  6 Cl pz         
+    29     -0.251994  6 Cl pz                35      0.159803  6 Cl px         
+    31      0.153163  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.733987D-01
+              MO Center=  7.8D-01, -2.1D+00,  8.8D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.528382  6 Cl py                32      0.506298  6 Cl py         
+    28     -0.241875  6 Cl py                35     -0.210168  6 Cl px         
+    31     -0.200952  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.016177D-01
+              MO Center=  8.5D-01,  4.6D+00,  2.2D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.498309  2 F  px                12      0.384912  2 F  px         
+    17     -0.312762  2 F  py                18      0.281417  2 F  pz         
+    13     -0.241593  2 F  py                14      0.217374  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.016160D-01
+              MO Center=  8.5D-01,  4.6D+00,  2.2D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.472703  2 F  pz                16     -0.397919  2 F  px         
+    14      0.365133  2 F  pz                12     -0.307370  2 F  px         
+    17     -0.208658  2 F  py                13     -0.161178  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.013191D-01
+              MO Center=  8.4D-01,  4.6D+00,  2.2D+00, r^2= 4.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.532740  2 F  py                13      0.411282  2 F  py         
+    18      0.350163  2 F  pz                14      0.270324  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-2.921805D-02
+              MO Center= -2.9D-01,  4.2D-01, -4.1D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8     -0.412230  1 C  py                 6      0.407997  1 C  s          
+     9      0.338350  1 C  pz                20     -0.306747  3 H  s          
+     4     -0.268015  1 C  py                24     -0.234680  5 H  s          
+     5      0.230999  1 C  pz                 7      0.152125  1 C  px         
+
+ Vector   20  Occ=0.000000D+00  E= 6.988552D-02
+              MO Center= -3.8D-01,  1.0D+00, -3.0D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.732786  3 H  s                  6     -0.609624  1 C  s          
+    24      0.466232  5 H  s                  8     -0.460158  1 C  py         
+     4     -0.251468  1 C  py                 7      0.248367  1 C  px         
+    19      0.190016  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 1.775925D-01
+              MO Center= -9.6D-01,  4.3D-01, -8.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.033135  5 H  s                 20     -0.583662  3 H  s          
+     7      0.558509  1 C  px                 9      0.468426  1 C  pz         
+     8      0.426289  1 C  py                 6     -0.341537  1 C  s          
+     3      0.250631  1 C  px                 5      0.200459  1 C  pz         
+     4      0.197826  1 C  py                23      0.157313  5 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 2.825269D-01
+              MO Center=  3.9D-01,  5.3D-01, -1.4D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.894919  4 H  s                  6     -1.185650  1 C  s          
+     7     -0.755581  1 C  px                 9      0.753741  1 C  pz         
+     3     -0.211663  1 C  px                 5      0.193409  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.115181D-01
+              MO Center=  6.7D-01, -1.8D+00,  7.0D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.721597  6 Cl s                 34     -1.579771  6 Cl s          
+    26     -0.413093  6 Cl s                  4     -0.289596  1 C  py         
+     5      0.184403  1 C  pz                 8      0.159446  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.252254D-01
+              MO Center=  6.1D-01, -1.7D+00,  6.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.796584  6 Cl py                36     -0.702997  6 Cl py         
+    33     -0.583097  6 Cl pz                37      0.517630  6 Cl pz         
+    30     -0.499676  6 Cl s                 34      0.482318  6 Cl s          
+     4     -0.417682  1 C  py                 8      0.288247  1 C  py         
+     7     -0.262445  1 C  px                 3      0.242190  1 C  px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.365535D-01
+              MO Center=  3.8D-01, -1.2D+00,  3.8D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.781203  6 Cl px                35     -0.713708  6 Cl px         
+     9      0.605378  1 C  pz                33     -0.564350  6 Cl pz         
+    37      0.520841  6 Cl pz                 7     -0.505641  1 C  px         
+     5     -0.430727  1 C  pz                21      0.336273  4 H  s          
+     3      0.305443  1 C  px                27     -0.227721  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.563902D-01
+              MO Center=  7.8D-01, -2.1D+00,  8.7D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.725277  6 Cl px                32      0.708164  6 Cl py         
+    33      0.678468  6 Cl pz                35     -0.675358  6 Cl px         
+    36     -0.658564  6 Cl py                37     -0.631631  6 Cl pz         
+    27     -0.210290  6 Cl px                28     -0.205378  6 Cl py         
+    29     -0.196715  6 Cl pz                 9     -0.175039  1 C  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.056184D-01
+              MO Center=  2.6D-02, -5.1D-01,  3.4D-02, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.840257  1 C  pz                 7     -0.736575  1 C  px         
+    33      0.542941  6 Cl pz                 5     -0.539510  1 C  pz         
+    31     -0.530483  6 Cl px                37     -0.521467  6 Cl pz         
+    35      0.512894  6 Cl px                21      0.447036  4 H  s          
+     3      0.443863  1 C  px                 6     -0.244691  1 C  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.926586D-01
+              MO Center= -3.8D-01,  6.4D-01, -4.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20     -0.933507  3 H  s                 24      0.895666  5 H  s          
+     7      0.881980  1 C  px                 8      0.858242  1 C  py         
+     9      0.643759  1 C  pz                 4     -0.589270  1 C  py         
+     3     -0.569527  1 C  px                19      0.480324  3 H  s          
+     5     -0.447995  1 C  pz                23     -0.370258  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   1.08062849 y =   0.54043646 z =   1.76482985
+
+ moments of inertia (a.u.)
+ ------------------
+        2256.547339730100           3.317838695009        -103.623226175361
+           3.317838695009         317.583660844563        -354.658880255931
+        -103.623226175361        -354.658880255931        2071.418268731159
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.25   1.99  0.41  1.14  1.28  1.43
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.51
+    3 H    1     0.58   0.21  0.37
+    4 H    1     0.65   0.46  0.19
+    5 H    1     0.60   0.26  0.34
+    6 Cl  17    17.93   2.00  1.96  5.91  1.05  2.92  0.99  3.10
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -3.631021      0.000000     34.714321
+     1   0 1 0     -3.504935      0.000000     18.437107
+     1   0 0 1     -7.056667      0.000000     55.750025
+
+     2   2 0 0    -22.710454      0.000000     75.817673
+     2   1 1 0     -7.404752      0.000000     15.409473
+     2   1 0 1     -6.853255      0.000000    115.465615
+     2   0 2 0   -106.051794      0.000000    973.313767
+     2   0 1 1    -29.493946      0.000000    195.400112
+     2   0 0 2    -37.197243      0.000000    229.487559
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.645846   0.915905  -1.178260    0.042785  -0.064121  -0.010269
+   2 F       1.597218   8.653392   4.160111    0.000229   0.000836   0.000561
+   3 H       0.204370   3.349683   0.594452    0.032838   0.084246   0.040422
+   4 H       0.770328   1.000285  -2.717010    0.000264   0.016339  -0.013810
+   5 H      -3.023971  -0.034431  -2.316234   -0.080476  -0.024561  -0.056213
+   6 Cl      1.544924  -4.073787   1.753964    0.004360  -0.012739   0.039309
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     6
+ neb: final energy  -595.37385986030574     
+ neb: running bead                     7
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.61762004    0.84255991   -1.23714732     2.000
+     2    1.93735132    9.87075359    4.93563840     1.720
+     3    0.35356611    3.73650182    0.91548328     1.300
+     4    0.76649372    0.98068668   -2.72799777     1.300
+     5   -3.33268208   -0.06620085   -2.80236355     1.300
+     6    2.00703790   -4.98938474    2.45911314     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     27,     0 )       0
+    2 (     32,     0 )       0
+    3 (     23,     0 )       0
+    4 (     12,     0 )       0
+    5 (     21,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      147
+ molecular surface =    152.984 angstrom**2
+ molecular volume  =     91.775 angstrom**3
+ G(cav/disp)       =      1.625 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     473.9s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     473.9s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.2636711147  9.21D-03  3.68D-03    473.9
+                 2     -595.2636855374  1.38D-03  6.83D-04    474.1
+                 3     -595.2636860828  3.42D-04  1.81D-04    474.3
+                 4     -595.2636861254  1.11D-04  7.79D-05    474.6
+                 5     -595.2636861296  4.49D-05  3.46D-05    474.8
+                 6     -595.2636861315  2.00D-05  1.57D-05    475.1
+                 7     -595.2636861366  9.15D-06  7.17D-06    475.2
+                 8     -595.2636861332  4.25D-06  3.30D-06    475.4
+                 9     -595.2636861431  1.95D-06  1.54D-06    475.6
+                10     -595.2636861387  9.01D-07  7.18D-07    475.7
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.2636861387
+ (electrostatic) solvation energy =       595.2636861387 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.263686138676
+      One-electron energy =   -929.070888544946
+      Two-electron energy =    283.485979518974
+ Nuclear repulsion energy =     44.295836535272
+             COSMO energy =      6.025386352025
+
+        Time for solution =      1.8s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9801
+    2  -25.7452
+    3  -11.3859
+    4  -10.3695
+    5   -7.8324
+    6   -7.8324
+    7   -7.8324
+    8   -1.1932
+    9   -0.9475
+   10   -0.9106
+   11   -0.5437
+   12   -0.4624
+   13   -0.3697
+   14   -0.3695
+   15   -0.3688
+   16   -0.3021
+   17   -0.3021
+   18   -0.3021
+   19   -0.0549
+   20    0.0372
+   21    0.1101
+   22    0.3029
+   23    0.7239
+   24    0.8325
+   25    0.8596
+   26    0.8650
+   27    0.8894
+   28    0.9762
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.193220D+00
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843398  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224245  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.475101D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 8.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.564190  6 Cl s                 30      0.554923  6 Cl s          
+    26     -0.465159  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.106323D-01
+              MO Center= -9.4D-02,  4.8D-01, -9.5D-01, r^2= 8.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.615075  1 C  s                  2      0.238330  1 C  s          
+    21      0.220183  4 H  s                  1     -0.206773  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.436914D-01
+              MO Center= -5.7D-01,  4.3D-01, -7.3D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.359105  1 C  s                  3     -0.326098  1 C  px         
+     7     -0.283206  1 C  px                 5      0.237261  1 C  pz         
+    21     -0.218953  4 H  s                 24      0.190457  5 H  s          
+     9      0.183024  1 C  pz                22     -0.178994  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-4.623867D-01
+              MO Center= -4.2D-01,  7.5D-01, -4.9D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.303509  1 C  pz                20      0.268227  3 H  s          
+     5      0.257065  1 C  pz                 8      0.226855  1 C  py         
+    24     -0.219468  5 H  s                  7      0.192309  1 C  px         
+     4      0.178282  1 C  py                19      0.157193  3 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-3.696637D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.432374  6 Cl pz                33      0.410627  6 Cl pz         
+    35     -0.389029  6 Cl px                31     -0.370005  6 Cl px         
+    29     -0.196414  6 Cl pz                27      0.176925  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-3.695358D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.350804  6 Cl py                35      0.336933  6 Cl px         
+    32      0.333663  6 Cl py                31      0.320413  6 Cl px         
+    37      0.319130  6 Cl pz                33      0.303486  6 Cl pz         
+    28     -0.159547  6 Cl py                27     -0.153217  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.687591D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.463079  6 Cl py                32      0.438752  6 Cl py         
+    35     -0.271099  6 Cl px                31     -0.257262  6 Cl px         
+    37     -0.223053  6 Cl pz                28     -0.209985  6 Cl py         
+    33     -0.210784  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.021064D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.412517  2 F  pz                16      0.394897  2 F  px         
+    14      0.318521  2 F  pz                17     -0.315195  2 F  py         
+    12      0.304917  2 F  px                13     -0.243378  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.021061D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.508886  2 F  px                12      0.392933  2 F  px         
+    18     -0.385942  2 F  pz                14     -0.298003  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.020890D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.555482  2 F  py                13      0.428891  2 F  py         
+    18      0.326093  2 F  pz                14      0.251776  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-5.494320D-02
+              MO Center= -3.5D-01,  9.1D-01, -2.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.526857  3 H  s                  6     -0.444471  1 C  s          
+    24      0.361276  5 H  s                  9     -0.252852  1 C  pz         
+     8      0.234522  1 C  py                19      0.203934  3 H  s          
+     5     -0.199251  1 C  pz                 4      0.150963  1 C  py         
+
+ Vector   20  Occ=0.000000D+00  E= 3.724459D-02
+              MO Center= -2.8D-01,  7.7D-01, -4.4D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.598052  1 C  py                20     -0.464849  3 H  s          
+     4      0.357873  1 C  py                 7     -0.242636  1 C  px         
+     6      0.214105  1 C  s                 24     -0.213010  5 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 1.101318D-01
+              MO Center= -9.9D-01,  3.9D-01, -9.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.824563  5 H  s                  7      0.476442  1 C  px         
+     9      0.398494  1 C  pz                20     -0.394352  3 H  s          
+     3      0.269120  1 C  px                 8      0.260697  1 C  py         
+     6     -0.247208  1 C  s                  5      0.215020  1 C  pz         
+    23      0.189114  5 H  s                  4      0.156325  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 3.028665D-01
+              MO Center=  4.2D-01,  5.2D-01, -1.5D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.987882  4 H  s                  6     -1.292413  1 C  s          
+     9      0.785036  1 C  pz                 7     -0.745211  1 C  px         
+     3     -0.202493  1 C  px                 5      0.193540  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.239312D-01
+              MO Center=  9.8D-01, -2.5D+00,  1.2D+00, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.815954  6 Cl s                 34     -1.673069  6 Cl s          
+    26     -0.434042  6 Cl s                  4     -0.170302  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.325329D-01
+              MO Center=  7.6D-01, -2.0D+00,  8.9D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.825254  6 Cl py                36     -0.749250  6 Cl py         
+    33     -0.513545  6 Cl pz                37      0.466180  6 Cl pz         
+     4     -0.435326  1 C  py                31     -0.375462  6 Cl px         
+    35      0.340910  6 Cl px                 8      0.331163  1 C  py         
+     5      0.307992  1 C  pz                30     -0.305941  6 Cl s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.596188D-01
+              MO Center=  7.7D-01, -2.0D+00,  9.1D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.824120  6 Cl px                35     -0.763435  6 Cl px         
+    33     -0.745541  6 Cl pz                37      0.690820  6 Cl pz         
+     7     -0.446704  1 C  px                 9      0.428279  1 C  pz         
+     3      0.277882  1 C  px                21      0.272947  4 H  s          
+     5     -0.251376  1 C  pz                27     -0.239369  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.650167D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.756154  6 Cl py                33      0.712418  6 Cl pz         
+    36     -0.702678  6 Cl py                31      0.684584  6 Cl px         
+    37     -0.662012  6 Cl pz                35     -0.636149  6 Cl px         
+    28     -0.219415  6 Cl py                29     -0.206727  6 Cl pz         
+    27     -0.198650  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 8.893833D-01
+              MO Center= -9.1D-02, -2.1D-01, -1.7D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.884029  1 C  px                 9     -0.870283  1 C  pz         
+     3     -0.534666  1 C  px                21     -0.536322  4 H  s          
+     5      0.510318  1 C  pz                31      0.460241  6 Cl px         
+    35     -0.433594  6 Cl px                 6      0.355942  1 C  s          
+    33     -0.327281  6 Cl pz                37      0.307836  6 Cl pz         
+
+ Vector   28  Occ=0.000000D+00  E= 9.762256D-01
+              MO Center=  5.2D-02, -4.1D-01, -1.2D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.774426  1 C  py                 8     -0.721352  1 C  py         
+    32      0.523955  6 Cl py                36     -0.518831  6 Cl py         
+     3     -0.365152  1 C  px                 7      0.361512  1 C  px         
+    33     -0.346066  6 Cl pz                37      0.342557  6 Cl pz         
+     5     -0.340483  1 C  pz                 9      0.322287  1 C  pz         
+
+
+ center of mass
+ --------------
+ x =   1.41104483 y =   0.40372933 z =   2.32299101
+
+ moments of inertia (a.u.)
+ ------------------
+        3070.487145015967          30.101249766594        -144.913375775503
+          30.101249766594         427.902411313007        -420.250163246981
+        -144.913375775503        -420.250163246981        2825.173229102951
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.19   1.99  0.43  1.08  1.32  1.37
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.53   0.15  0.38
+    4 H    1     0.66   0.48  0.18
+    5 H    1     0.63   0.21  0.42
+    6 Cl  17    17.99   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -4.500337      0.000000     45.637464
+     1   0 1 0     -3.167803      0.000000     13.723589
+     1   0 0 1     -8.705343      0.000000     74.187907
+
+     2   2 0 0    -25.220134      0.000000    116.367409
+     2   1 1 0     -8.207231      0.000000      1.043151
+     2   1 0 1    -11.204210      0.000000    182.119255
+     2   0 2 0   -136.028664      0.000000   1319.270328
+     2   0 1 1    -35.730588      0.000000    224.562076
+     2   0 0 2    -46.392073      0.000000    347.364297
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.617620   0.842560  -1.237147    0.095626  -0.060980  -0.015915
+   2 F       1.937351   9.870754   4.935638    0.000039   0.000113   0.000104
+   3 H       0.353566   3.736502   0.915483    0.023365   0.069125   0.035306
+   4 H       0.766494   0.980687  -2.727998   -0.044330   0.010311   0.035679
+   5 H      -3.332682  -0.066201  -2.802364   -0.075570  -0.016727  -0.056572
+   6 Cl      2.007038  -4.989385   2.459113    0.000869  -0.001841   0.001397
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     7
+ neb: final energy  -595.26368613867578     
+ neb: running bead                     8
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.60058237    0.80279915   -1.25395424     2.000
+     2    2.33802700   11.10814557    5.74359256     1.720
+     3    0.49253729    4.16807306    1.19664363     1.300
+     4    0.70999876    1.02864442   -2.82481493     1.300
+     5   -3.67038467   -0.18302477   -3.34254873     1.300
+     6    2.39468919   -5.90666473    3.12506509     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     27,     0 )       0
+    2 (     32,     0 )       0
+    3 (     27,     0 )       0
+    4 (     14,     0 )       0
+    5 (     23,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      155
+ molecular surface =    161.561 angstrom**2
+ molecular volume  =     96.648 angstrom**3
+ G(cav/disp)       =      1.668 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     475.9s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     475.9s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.1676115004  2.12D-03  6.49D-04    475.9
+                 2     -595.1676125050  6.34D-05  3.33D-05    476.2
+                 3     -595.1676125074  1.75D-05  1.39D-05    476.4
+                 4     -595.1676125026  7.75D-06  4.61D-06    476.7
+                 5     -595.1676124945  3.49D-06  3.00D-06    476.8
+                 6     -595.1676125189  1.26D-06  1.01D-06    477.0
+                 7     -595.1676125181  6.07D-07  3.33D-07    477.2
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.1676125181
+ (electrostatic) solvation energy =       595.1676125181 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.167612518073
+      One-electron energy =   -918.408457558998
+      Two-electron energy =    278.313365686949
+ Nuclear repulsion energy =     38.827250255040
+             COSMO energy =      6.100229098937
+
+        Time for solution =      1.3s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9778
+    2  -25.7449
+    3  -11.3638
+    4  -10.3674
+    5   -7.8303
+    6   -7.8303
+    7   -7.8303
+    8   -1.1930
+    9   -0.9462
+   10   -0.8893
+   11   -0.5089
+   12   -0.3981
+   13   -0.3683
+   14   -0.3683
+   15   -0.3683
+   16   -0.3019
+   17   -0.3019
+   18   -0.3019
+   19   -0.0881
+   20    0.0378
+   21    0.0576
+   22    0.3026
+   23    0.7296
+   24    0.8595
+   25    0.8666
+   26    0.8668
+   27    0.9033
+   28    0.9492
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.192986D+00
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.461849D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 8.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.565236  6 Cl s                 30      0.554648  6 Cl s          
+    26     -0.465345  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.892839D-01
+              MO Center= -6.4D-02,  4.8D-01, -1.0D+00, r^2= 8.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.602307  1 C  s                  2      0.240339  1 C  s          
+    21      0.227879  4 H  s                  1     -0.205218  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.088642D-01
+              MO Center= -4.7D-01,  4.6D-01, -6.2D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.456379  1 C  s                  5      0.296753  1 C  pz         
+     3     -0.276674  1 C  px                 9      0.246305  1 C  pz         
+     7     -0.238847  1 C  px                21     -0.218341  4 H  s          
+    22     -0.201418  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-3.981439D-01
+              MO Center= -6.5D-01,  6.0D-01, -7.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.334192  5 H  s                  9     -0.278768  1 C  pz         
+    20     -0.259790  3 H  s                  7     -0.243980  1 C  px         
+     5     -0.210521  1 C  pz                 8     -0.210358  1 C  py         
+     3     -0.179820  1 C  px                23      0.166790  5 H  s          
+     4     -0.152359  1 C  py         
+
+ Vector   13  Occ=2.000000D+00  E=-3.683092D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.480749  6 Cl px                31      0.455871  6 Cl px         
+    37     -0.323910  6 Cl pz                33     -0.307178  6 Cl pz         
+    27     -0.218130  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-3.682988D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.425651  6 Cl pz                33      0.403589  6 Cl pz         
+    35      0.315984  6 Cl px                31      0.299613  6 Cl px         
+    36      0.241592  6 Cl py                32      0.229218  6 Cl py         
+    29     -0.193117  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-3.682778D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.526832  6 Cl py                32      0.499251  6 Cl py         
+    28     -0.238920  6 Cl py                37     -0.230938  6 Cl pz         
+    33     -0.218745  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.018766D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.495044  2 F  py                18      0.384833  2 F  pz         
+    13      0.382229  2 F  py                14      0.297134  2 F  pz         
+    16      0.179749  2 F  px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.018692D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.523771  2 F  pz                14      0.404415  2 F  pz         
+    17     -0.336432  2 F  py                13     -0.259767  2 F  py         
+    16     -0.194803  2 F  px                12     -0.150412  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.018690D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.595998  2 F  px                12      0.460183  2 F  px         
+    17     -0.259264  2 F  py                13     -0.200184  2 F  py         
+
+ Vector   19  Occ=0.000000D+00  E=-8.809214D-02
+              MO Center= -3.6D-01,  1.3D+00, -1.3D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.597083  3 H  s                 24      0.395489  5 H  s          
+     6     -0.328481  1 C  s                 19      0.251688  3 H  s          
+
+ Vector   20  Occ=0.000000D+00  E= 3.782307D-02
+              MO Center= -2.5D-01,  6.1D-01, -5.2D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.655195  1 C  py                 4      0.397491  1 C  py         
+    20     -0.318198  3 H  s                  7     -0.198054  1 C  px         
+
+ Vector   21  Occ=0.000000D+00  E= 5.758496D-02
+              MO Center= -9.7D-01,  3.7D-01, -1.0D+00, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.659664  5 H  s                  7      0.456969  1 C  px         
+     9      0.364137  1 C  pz                 3      0.292614  1 C  px         
+    20     -0.288107  3 H  s                  5      0.226287  1 C  pz         
+    23      0.194720  5 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 3.026441D-01
+              MO Center=  3.8D-01,  5.4D-01, -1.5D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.958006  4 H  s                  6     -1.270456  1 C  s          
+     9      0.814028  1 C  pz                 7     -0.680240  1 C  px         
+     5      0.212537  1 C  pz                 3     -0.190963  1 C  px         
+
+ Vector   23  Occ=0.000000D+00  E= 7.296391D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.858419  6 Cl s                 34     -1.713872  6 Cl s          
+    26     -0.443685  6 Cl s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.595179D-01
+              MO Center=  1.1D+00, -2.8D+00,  1.5D+00, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.932110  6 Cl py                36     -0.862630  6 Cl py         
+    33     -0.579181  6 Cl pz                37      0.535997  6 Cl pz         
+    31     -0.446216  6 Cl px                35      0.412964  6 Cl px         
+    28     -0.270831  6 Cl py                 4     -0.258406  1 C  py         
+     9     -0.210606  1 C  pz                 8      0.207895  1 C  py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.665913D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.942493  6 Cl px                35     -0.875541  6 Cl px         
+    33     -0.811692  6 Cl pz                37      0.754030  6 Cl pz         
+    27     -0.273522  6 Cl px                29      0.235562  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.668018D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.769181  6 Cl py                33      0.726694  6 Cl pz         
+    36     -0.714616  6 Cl py                37     -0.675141  6 Cl pz         
+    31      0.662405  6 Cl px                35     -0.615412  6 Cl px         
+    28     -0.223217  6 Cl py                29     -0.210888  6 Cl pz         
+    27     -0.192231  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.033371D-01
+              MO Center= -3.6D-01,  3.3D-01, -5.1D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     -0.984648  1 C  pz                 7      0.926233  1 C  px         
+    21     -0.594362  4 H  s                  3     -0.589458  1 C  px         
+     5      0.578230  1 C  pz                 6      0.400427  1 C  s          
+    22     -0.271437  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.491605D-01
+              MO Center= -1.6D-01,  8.1D-02, -4.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.900203  1 C  py                 8     -0.777442  1 C  py         
+     3     -0.447077  1 C  px                 7      0.429163  1 C  px         
+     5     -0.304951  1 C  pz                32      0.276366  6 Cl py         
+    36     -0.266934  6 Cl py                 9      0.249074  1 C  pz         
+    33     -0.190213  6 Cl pz                37      0.183701  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   1.71710257 y =   0.27792482 z =   2.87490723
+
+ moments of inertia (a.u.)
+ ------------------
+        4022.902475552212          36.438940602733        -196.215724467663
+          36.438940602733         557.267158356884        -502.141169288756
+        -196.215724467663        -502.141169288756        3704.886105120501
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.18   1.99  0.45  1.03  1.37  1.33
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.43   0.11  0.32
+    4 H    1     0.70   0.48  0.22
+    5 H    1     0.70   0.18  0.51
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -5.105239      0.000000     55.680616
+     1   0 1 0     -2.800466      0.000000      9.390497
+     1   0 0 1     -9.984442      0.000000     92.323994
+
+     2   2 0 0    -28.572266      0.000000    163.067059
+     2   1 1 0    -10.268076      0.000000     -6.156190
+     2   1 0 1    -16.900911      0.000000    263.449416
+     2   0 2 0   -168.680143      0.000000   1725.957142
+     2   0 1 1    -43.085710      0.000000    257.061558
+     2   0 0 2    -57.817871      0.000000    492.940814
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.600582   0.802799  -1.253954    0.055065  -0.045158   0.025677
+   2 F       2.338027  11.108146   5.743593    0.000027   0.000061   0.000067
+   3 H       0.492537   4.168073   1.196644    0.013875   0.049163   0.024499
+   4 H       0.709999   1.028644  -2.824815   -0.007238   0.009355  -0.001256
+   5 H      -3.670385  -0.183025  -3.342549   -0.061757  -0.013123  -0.049305
+   6 Cl      2.394689  -5.906665   3.125065    0.000029  -0.000297   0.000319
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     8
+ neb: final energy  -595.16761251807259     
+ neb: running bead                     9
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.57947571    0.75741118   -1.26671138     2.000
+     2    2.69855564   12.54987251    6.47677988     1.720
+     3    0.62159172    4.69120754    1.47066766     1.300
+     4    0.65253421    1.06707482   -2.93309072     1.300
+     5   -3.99627090   -0.34728152   -3.85949048     1.300
+     6    2.63125978   -6.82301343    3.47570310     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     29,     0 )       0
+    4 (     15,     0 )       0
+    5 (     27,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      161
+ molecular surface =    168.125 angstrom**2
+ molecular volume  =    100.159 angstrom**3
+ G(cav/disp)       =      1.701 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     477.4s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     477.4s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.0967927869  1.49D-03  6.40D-04    477.5
+                 2     -595.0967932250  7.78D-05  6.11D-05    477.7
+                 3     -595.0967932305  4.50D-05  4.16D-05    478.0
+                 4     -595.0967932325  3.14D-05  2.20D-05    478.3
+                 5     -595.0967932367  1.19D-05  1.07D-05    478.6
+                 6     -595.0967932349  9.19D-06  6.63D-06    478.9
+                 7     -595.0967932338  4.55D-06  3.61D-06    479.1
+                 8     -595.0967932499  3.74D-06  2.10D-06    479.3
+                 9     -595.0967932423  2.03D-06  1.53D-06    479.4
+                10     -595.0967932363  8.61D-07  6.60D-07    479.7
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.0967932363
+ (electrostatic) solvation energy =       595.0967932363 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.096793236292
+      One-electron energy =   -910.236279998114
+      Two-electron energy =    274.308074909033
+ Nuclear repulsion energy =     34.756025929071
+             COSMO energy =      6.075385923719
+
+        Time for solution =      2.3s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9778
+    2  -25.7453
+    3  -11.3555
+    4  -10.3674
+    5   -7.8303
+    6   -7.8303
+    7   -7.8303
+    8   -1.1934
+    9   -0.9463
+   10   -0.8782
+   11   -0.4984
+   12   -0.3684
+   13   -0.3684
+   14   -0.3684
+   15   -0.3447
+   16   -0.3023
+   17   -0.3023
+   18   -0.3023
+   19   -0.1105
+   20    0.0194
+   21    0.0377
+   22    0.2964
+   23    0.7300
+   24    0.8658
+   25    0.8667
+   26    0.8667
+   27    0.9176
+   28    0.9228
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.193408D+00
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.462687D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 8.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.565312  6 Cl s                 30      0.554587  6 Cl s          
+    26     -0.465337  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.782001D-01
+              MO Center= -5.7D-02,  4.7D-01, -1.0D+00, r^2= 8.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.599393  1 C  s                  2      0.246202  1 C  s          
+    21      0.227312  4 H  s                  1     -0.205764  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-4.984465D-01
+              MO Center= -3.9D-01,  4.2D-01, -5.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.500832  1 C  s                  5      0.341512  1 C  pz         
+     9      0.290481  1 C  pz                 3     -0.236406  1 C  px         
+    21     -0.217657  4 H  s                 22     -0.213907  4 H  s          
+     7     -0.198149  1 C  px         
+
+ Vector   12  Occ=2.000000D+00  E=-3.684260D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.493757  6 Cl py                32      0.467971  6 Cl py         
+    37     -0.299058  6 Cl pz                33     -0.283439  6 Cl pz         
+    28     -0.223944  6 Cl py         
+
+ Vector   13  Occ=2.000000D+00  E=-3.684079D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.402665  6 Cl px                37     -0.385802  6 Cl pz         
+    31      0.381710  6 Cl px                33     -0.365730  6 Cl pz         
+    27     -0.182657  6 Cl px                29      0.175010  6 Cl pz         
+    36     -0.168927  6 Cl py                32     -0.160131  6 Cl py         
+
+ Vector   14  Occ=2.000000D+00  E=-3.684057D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.413615  6 Cl px                31      0.392096  6 Cl px         
+    37      0.318195  6 Cl pz                33      0.301638  6 Cl pz         
+    36      0.259207  6 Cl py                32      0.245729  6 Cl py         
+    27     -0.187626  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.446540D-01
+              MO Center= -1.1D+00,  3.2D-01, -1.2D+00, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.487232  5 H  s                  7     -0.268592  1 C  px         
+     9     -0.250523  1 C  pz                20     -0.192758  3 H  s          
+    23      0.190452  5 H  s                  3     -0.187649  1 C  px         
+     5     -0.175466  1 C  pz                 8     -0.169740  1 C  py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.022998D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.514841  2 F  py                13      0.397515  2 F  py         
+    18      0.368919  2 F  pz                14      0.284847  2 F  pz         
+    16      0.155928  2 F  px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.022914D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.485653  2 F  pz                14      0.374983  2 F  pz         
+    16     -0.365002  2 F  px                12     -0.281826  2 F  px         
+    17     -0.237457  2 F  py                13     -0.183346  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.022913D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.517621  2 F  px                12      0.399667  2 F  px         
+    17     -0.322532  2 F  py                13     -0.249034  2 F  py         
+    18      0.231328  2 F  pz                14      0.178614  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-1.105000D-01
+              MO Center= -8.8D-02,  1.9D+00,  2.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.657562  3 H  s                 24      0.321199  5 H  s          
+    19      0.304443  3 H  s                  6     -0.175790  1 C  s          
+
+ Vector   20  Occ=0.000000D+00  E= 1.935818D-02
+              MO Center= -8.9D-01,  3.8D-01, -1.0D+00, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.551047  5 H  s                  7      0.372158  1 C  px         
+     9      0.303428  1 C  pz                 8      0.290878  1 C  py         
+    20     -0.262524  3 H  s                  3      0.259297  1 C  px         
+     5      0.206396  1 C  pz                 4      0.197492  1 C  py         
+    23      0.173582  5 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.769877D-02
+              MO Center= -3.2D-01,  4.3D-01, -6.7D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.603994  1 C  py                 4      0.361954  1 C  py         
+     7     -0.331524  1 C  px                 3     -0.204116  1 C  px         
+
+ Vector   22  Occ=0.000000D+00  E= 2.964253D-01
+              MO Center=  3.3D-01,  5.6D-01, -1.5D+00, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.894498  4 H  s                  6     -1.212292  1 C  s          
+     9      0.824548  1 C  pz                 7     -0.614301  1 C  px         
+     5      0.230926  1 C  pz                 3     -0.179236  1 C  px         
+     8     -0.159989  1 C  py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.299736D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.861672  6 Cl s                 34     -1.716971  6 Cl s          
+    26     -0.444431  6 Cl s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.657893D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.993433  6 Cl py                36     -0.922485  6 Cl py         
+    33     -0.599659  6 Cl pz                37      0.556832  6 Cl pz         
+    31     -0.437734  6 Cl px                35      0.406474  6 Cl px         
+    28     -0.288344  6 Cl py                29      0.174051  6 Cl pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.666999D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.914462  6 Cl px                35     -0.849532  6 Cl px         
+    33     -0.843530  6 Cl pz                37      0.783635  6 Cl pz         
+    27     -0.265385  6 Cl px                29      0.244800  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.667129D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.740133  6 Cl py                31      0.726780  6 Cl px         
+    33      0.695122  6 Cl pz                36     -0.687584  6 Cl py         
+    35     -0.675181  6 Cl px                37     -0.645771  6 Cl pz         
+    28     -0.214792  6 Cl py                27     -0.210917  6 Cl px         
+    29     -0.201730  6 Cl pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.175979D-01
+              MO Center= -4.3D-01,  3.8D-01, -4.7D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.073960  1 C  pz                 7     -0.802489  1 C  px         
+     5     -0.696867  1 C  pz                21      0.539333  4 H  s          
+     3      0.524562  1 C  px                 6     -0.338070  1 C  s          
+    22      0.270198  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.228370D-01
+              MO Center= -7.7D-02,  1.1D+00, -2.2D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.847683  1 C  py                 8     -0.714276  1 C  py         
+    19      0.681032  3 H  s                 20     -0.469605  3 H  s          
+     5      0.205376  1 C  pz                 7     -0.205326  1 C  px         
+    21      0.188364  4 H  s          
+
+
+ center of mass
+ --------------
+ x =   1.93624887 y =   0.20838802 z =   3.24718578
+
+ moments of inertia (a.u.)
+ ------------------
+        5184.557676118813          12.454800380129        -241.435420639674
+          12.454800380129         679.814192515915        -661.916588028139
+        -241.435420639674        -661.916588028139        4790.245179303000
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.11   1.99  0.48  0.98  1.41  1.25
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.20   0.05  0.15
+    4 H    1     0.72   0.48  0.24
+    5 H    1     0.97   0.21  0.75
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -4.628581      0.000000     62.819418
+     1   0 1 0     -1.845293      0.000000      6.913092
+     1   0 0 1     -9.897069      0.000000    104.455790
+
+     2   2 0 0    -34.741071      0.000000    202.036910
+     2   1 1 0    -13.474001      0.000000      1.962452
+     2   1 0 1    -25.112818      0.000000    331.602633
+     2   0 2 0   -206.940187      0.000000   2235.612120
+     2   0 1 1    -52.868749      0.000000    327.746966
+     2   0 0 2    -70.814356      0.000000    618.195701
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.579476   0.757411  -1.266711    0.045528  -0.009448   0.039742
+   2 F       2.698556  12.549873   6.476780    0.000025   0.000067   0.000062
+   3 H       0.621592   4.691208   1.470668    0.003819   0.016941   0.007833
+   4 H       0.652534   1.067075  -2.933091    0.002481   0.005565  -0.006671
+   5 H      -3.996271  -0.347282  -3.859490   -0.051872  -0.013026  -0.041043
+   6 Cl      2.631260  -6.823013   3.475703    0.000018  -0.000100   0.000078
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     9
+ neb: final energy  -595.09679323629166     
+ neb: sum0a,sum0b,sum0,sum0_old=  0.21006617926805987       0.20884579607414477       0.20884579607414477       0.21006617926805987                         2 T   5.0000000000000010E-002
+ neb: imax,Gmax=                   35  0.17775352834862793     
+
+ neb: Path Energy #                    9
+ neb: ----------------------------
+ neb:                     1  -595.65115723259021     
+ neb:                     2  -595.52679732408137     
+ neb:                     3  -595.58900458756034     
+ neb:                     4  -595.58029366345170     
+ neb:                     5  -595.51775168495749     
+ neb:                     6  -595.37385986030574     
+ neb:                     7  -595.26368613867578     
+ neb:                     8  -595.16761251807259     
+ neb:                     9  -595.09679323629166     
+ neb:                    10  -595.04783025341237     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.595E+03                                                                           *
+ neb:   :                                                                                   
+ neb:   :                                                                                  *
+ neb:   :                                                                                   
+ neb:   :                                                                          *        
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                 *                 
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                       *                           
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                 *                            *                                    
+ neb:   :                                                                                   
+ neb:   :                           *        *                                              
+ neb:   :                                                                                   
+ neb: -0.596E+03 *                                                                          
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.550E+01                            0.100E+02
+ neb:                                            Path
+
+ XYZ FILE for bead_list:bead                                              
+ ------------------------------------------
+                    6
+energy=   -595.651157
+C          -0.242172    0.528714   -0.336648
+F           0.328794    2.985738    1.251552
+H           0.032035    1.308003    0.323185
+H           0.261046    0.507589   -1.282406
+H          -1.287512    0.305184   -0.406538
+Cl          0.443329   -1.154023    0.502493
+                    6
+energy=   -595.526797
+C          -0.252838    0.540593   -0.383964
+F          -0.005822    2.335254    0.827474
+H           0.134796    1.125589    0.305113
+H           0.266523    0.522254   -1.242387
+H          -1.201258    0.412249   -0.137580
+Cl          0.353254   -0.811801    0.391744
+                    6
+energy=   -595.589005
+C          -0.317454    0.537541   -0.615673
+F           0.254453    2.518356    1.467213
+H          -0.088141    1.401580   -0.051764
+H           0.433400    0.496004   -1.350354
+H          -1.212422    0.370652   -0.082324
+Cl          0.409001   -0.971304    0.649409
+                    6
+energy=   -595.580294
+C          -0.311063    0.529480   -0.580731
+F           0.573969    3.214052    1.769676
+H          -0.139754    1.454693    0.048757
+H           0.405531    0.509448   -1.411888
+H          -1.395880    0.358994   -0.405436
+Cl          0.520941   -1.394332    0.788071
+                    6
+energy=   -595.517752
+C          -0.293492    0.504797   -0.557815
+F           0.555552    3.976513    1.858970
+H          -0.018942    1.556937    0.207641
+H           0.397238    0.516670   -1.418821
+H          -1.414490    0.198912   -1.009475
+Cl          0.534720   -1.632665    0.785673
+                    6
+energy=   -595.373860
+C          -0.341767    0.484676   -0.623508
+F           0.845211    4.579176    2.201435
+H           0.108148    1.772575    0.314570
+H           0.407640    0.529328   -1.437779
+H          -1.600216   -0.018220   -1.225698
+Cl          0.817538   -2.155755    0.928157
+                    6
+energy=   -595.263686
+C          -0.326830    0.445863   -0.654670
+F           1.025202    5.223376    2.611826
+H           0.187099    1.977271    0.484453
+H           0.405611    0.518957   -1.443594
+H          -1.763579   -0.035032   -1.482946
+Cl          1.062078   -2.640268    1.301306
+                    6
+energy=   -595.167613
+C          -0.317814    0.424823   -0.663564
+F           1.237230    5.878175    3.039377
+H           0.260639    2.205648    0.633236
+H           0.375715    0.544335   -1.494827
+H          -1.942283   -0.096852   -1.768800
+Cl          1.267214   -3.125671    1.653713
+                    6
+energy=   -595.096793
+C          -0.306645    0.400805   -0.670315
+F           1.428014    6.641104    3.427363
+H           0.328932    2.482479    0.778244
+H           0.345306    0.564671   -1.552124
+H          -2.114735   -0.183773   -2.042354
+Cl          1.392402   -3.610582    1.839262
+                    6
+energy=   -595.047830
+C          -0.278489    0.392031   -0.644219
+F           1.618810    7.399685    3.810026
+H           0.393519    2.748464    0.912445
+H           0.325709    0.588209   -1.628685
+H          -2.315267   -0.279580   -2.341241
+Cl          1.521820   -4.094653    2.013293
+
+      
+     NEB Method
+     algorithm      =         3 (QN Fixed Point - Damped Verlet)
+     maxiter        =        10
+     nbeads         =        10
+     nhist          =        10
+     natoms         =         6
+     system type    =         0
+     stepsize       = 0.500E-01
+     trust          = 0.100E+00
+     kbeads         = 0.100E+01
+     Gmax tolerance = 0.450E-03
+     Grms tolerance = 0.300E-03
+     Xmax tolerance = 0.180E-03
+     Xrms tolerance = 0.120E-03
+     First Replica  = frozen
+     Last Replica   = frozen
+      
+
+     Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
+     ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
+@neb    9    -595.375742    -595.517752    -595.651157    -595.047830  0.17775  0.03406  0.00171  0.00026    480.3
+                                                                    
+
+ it,converged=                    9 F
+ neb: iteration #                   10
+ neb: using fixed point
+ neb: |<s|s>|,<g|s>=   4.5699649459721763E-002  0.20884579607414477     
+ neb: taking fixed point step, running internal beads
+ neb: running bead                     2
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.47725972    1.02020420   -0.72651457     2.000
+     2   -0.01124323    4.41755091    1.56390157     1.720
+     3    0.25647267    2.13072436    0.57960108     1.300
+     4    0.50269362    0.98787836   -2.35101609     1.300
+     5   -2.27479227    0.77983738   -0.26220611     1.300
+     6    0.67087786   -1.54296959    0.74286364     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     24,     0 )       0
+    3 (      5,     0 )       0
+    4 (     14,     0 )       0
+    5 (     13,     0 )       0
+    6 (     24,     0 )       0
+ number of -cosmo- surface points =       98
+ molecular surface =     90.258 angstrom**2
+ molecular volume  =     55.868 angstrom**3
+ G(cav/disp)       =      1.311 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     480.6s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     480.6s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5303525401  1.77D-02  4.30D-03    480.7
+                 2     -595.5303655390  3.77D-04  2.67D-04    480.8
+                 3     -595.5303655674  5.77D-05  4.49D-05    481.0
+                 4     -595.5303655695  9.85D-06  7.63D-06    481.3
+                 5     -595.5303655657  1.69D-06  1.29D-06    481.4
+                 6     -595.5303655703  2.94D-07  2.14D-07    481.5
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5303655703
+ (electrostatic) solvation energy =       595.5303655703 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.530365570297
+      One-electron energy =  -1043.708777643352
+      Two-electron energy =    339.719873720675
+ Nuclear repulsion energy =    101.532540195595
+             COSMO energy =      6.925998156785
+
+        Time for solution =      0.9s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0521
+    2  -25.8306
+    3  -11.1090
+    4  -10.4536
+    5   -7.9180
+    6   -7.9130
+    7   -7.9129
+    8   -1.2810
+    9   -1.1559
+   10   -0.8701
+   11   -0.6522
+   12   -0.6166
+   13   -0.5002
+   14   -0.4245
+   15   -0.4153
+   16   -0.3709
+   17   -0.3682
+   18   -0.2904
+   19    0.2850
+   20    0.3334
+   21    0.3846
+   22    0.5069
+   23    0.7640
+   24    0.8287
+   25    0.8356
+   26    0.8913
+   27    0.9410
+   28    1.0234
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.281023D+00
+              MO Center= -2.4D-03,  2.2D+00,  7.8D-01, r^2= 5.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.793061  2 F  s                 10     -0.245783  2 F  s          
+    11      0.224840  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.155933D+00
+              MO Center=  1.2D-01, -2.3D-01,  1.3D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.459873  6 Cl s                  6      0.414082  1 C  s          
+    26     -0.366269  6 Cl s                 34      0.302705  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.701431D-01
+              MO Center= -6.1D-03,  3.7D-02, -2.4D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.574118  1 C  s                 34     -0.457169  6 Cl s          
+    30     -0.356956  6 Cl s                 26      0.290577  6 Cl s          
+     1     -0.170099  1 C  s                  2      0.159971  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.522254D-01
+              MO Center= -1.9D-01,  3.8D-01, -4.5D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.268392  1 C  px                 5     -0.250121  1 C  pz         
+    21      0.226853  4 H  s                  7      0.223314  1 C  px         
+     9     -0.214257  1 C  pz                23     -0.187276  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-6.165680D-01
+              MO Center= -1.5D-01,  6.3D-01, -1.6D-02, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      0.206996  3 H  s                  5      0.204764  1 C  pz         
+     3      0.203688  1 C  px                 4      0.184577  1 C  py         
+     7      0.175806  1 C  px                 9      0.175104  1 C  pz         
+     8      0.155537  1 C  py                17     -0.154339  2 F  py         
+    15     -0.152051  2 F  s          
+
+ Vector   13  Occ=2.000000D+00  E=-5.002121D-01
+              MO Center=  1.2D-01, -1.7D-01,  1.7D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.408928  6 Cl py                36      0.262114  6 Cl py         
+    33     -0.214828  6 Cl pz                34     -0.214998  6 Cl s          
+     4     -0.209900  1 C  py                 8     -0.191273  1 C  py         
+    28     -0.190136  6 Cl py                31     -0.154358  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-4.244851D-01
+              MO Center=  2.7D-01, -1.6D-01,  4.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.446152  6 Cl pz                37      0.411191  6 Cl pz         
+    32      0.250257  6 Cl py                36      0.246917  6 Cl py         
+    17      0.213961  2 F  py                29     -0.206411  6 Cl pz         
+    13      0.179881  2 F  py         
+
+ Vector   15  Occ=2.000000D+00  E=-4.152873D-01
+              MO Center=  2.6D-01, -6.0D-01,  3.1D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.512902  6 Cl px                35      0.486935  6 Cl px         
+    27     -0.237127  6 Cl px                33     -0.232843  6 Cl pz         
+    37     -0.223962  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.709363D-01
+              MO Center= -6.1D-03,  2.3D+00,  8.1D-01, r^2= 5.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18     -0.426920  2 F  pz                16      0.391937  2 F  px         
+    14     -0.338431  2 F  pz                12      0.311228  2 F  px         
+    17      0.268149  2 F  py                13      0.213499  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.681662D-01
+              MO Center= -1.9D-03,  2.3D+00,  8.0D-01, r^2= 6.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.490363  2 F  px                12      0.392569  2 F  px         
+    18      0.350547  2 F  pz                20      0.275811  3 H  s          
+    14      0.274193  2 F  pz                 6     -0.168203  1 C  s          
+    17     -0.159495  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-2.904347D-01
+              MO Center=  3.1D-03,  1.4D+00,  4.6D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.447331  2 F  py                 6      0.360075  1 C  s          
+    13      0.350114  2 F  py                18      0.270868  2 F  pz         
+    36     -0.246871  6 Cl py                 9      0.245102  1 C  pz         
+    32     -0.224956  6 Cl py                 4      0.218697  1 C  py         
+     8      0.214096  1 C  py                14      0.211847  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 2.849508D-01
+              MO Center= -3.1D-02, -6.7D-02, -8.2D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.804881  1 C  s                 34     -1.065190  6 Cl s          
+     8     -1.042932  1 C  py                36     -0.971053  6 Cl py         
+    37      0.603928  6 Cl pz                24     -0.498795  5 H  s          
+    35      0.460231  6 Cl px                22     -0.411444  4 H  s          
+     9      0.392009  1 C  pz                 4     -0.284141  1 C  py         
+
+ Vector   20  Occ=0.000000D+00  E= 3.334471D-01
+              MO Center= -4.2D-01,  4.6D-01, -6.1D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.800012  1 C  s                 24     -1.351084  5 H  s          
+    22     -1.299094  4 H  s                  9     -0.607853  1 C  pz         
+     7     -0.502453  1 C  px                 8      0.256267  1 C  py         
+    30      0.257524  6 Cl s                 36      0.253860  6 Cl py         
+    20     -0.174403  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.845708D-01
+              MO Center= -4.9D-01,  4.0D-01, -8.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.971664  4 H  s                 24     -1.927056  5 H  s          
+     7     -1.483379  1 C  px                 9      1.204384  1 C  pz         
+     3     -0.207475  1 C  px                20     -0.182744  3 H  s          
+     5      0.160699  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 5.068552D-01
+              MO Center=  1.9D-01,  7.7D-01,  2.9D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.700746  3 H  s                  6     -1.616077  1 C  s          
+     9     -1.202010  1 C  pz                 8     -0.825505  1 C  py         
+     7     -0.777474  1 C  px                34      0.592249  6 Cl s          
+    15     -0.554739  2 F  s                 30     -0.497666  6 Cl s          
+    24     -0.404764  5 H  s                 17      0.333997  2 F  py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.639905D-01
+              MO Center=  4.7D-01, -1.2D+00,  4.8D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -1.472074  6 Cl s                 30      1.371494  6 Cl s          
+    32     -0.748688  6 Cl py                36      0.558168  6 Cl py         
+    20      0.423643  3 H  s                  8     -0.397233  1 C  py         
+     6     -0.366131  1 C  s                 26     -0.305563  6 Cl s          
+    31      0.231685  6 Cl px                33      0.221967  6 Cl pz         
+
+ Vector   24  Occ=0.000000D+00  E= 8.287053D-01
+              MO Center=  2.6D-01, -8.3D-01,  2.5D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -1.013001  6 Cl pz                33      0.962899  6 Cl pz         
+    35     -0.676102  6 Cl px                31      0.633607  6 Cl px         
+    34      0.436477  6 Cl s                 32      0.318561  6 Cl py         
+    29     -0.273560  6 Cl pz                30     -0.255093  6 Cl s          
+     6     -0.223379  1 C  s                  9     -0.212038  1 C  pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.356095D-01
+              MO Center=  3.8D-01, -8.4D-01,  4.1D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35     -1.021945  6 Cl px                31      1.006222  6 Cl px         
+    37      0.735230  6 Cl pz                33     -0.708481  6 Cl pz         
+    27     -0.285851  6 Cl px                24     -0.250807  5 H  s          
+    22      0.244492  4 H  s                 29      0.200878  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.913437D-01
+              MO Center= -2.9D-01,  5.8D-02, -3.6D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.429912  6 Cl s                 30     -1.048010  6 Cl s          
+    36      0.810187  6 Cl py                 8      0.676594  1 C  py         
+    20     -0.558493  3 H  s                 37     -0.548536  6 Cl pz         
+     9      0.540344  1 C  pz                35     -0.534742  6 Cl px         
+     7      0.514077  1 C  px                32     -0.479377  6 Cl py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.410069D-01
+              MO Center=  2.9D-01,  2.1D-01,  2.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -1.519861  6 Cl s                 20      1.427626  3 H  s          
+    36     -1.347983  6 Cl py                30      0.969908  6 Cl s          
+     7      0.748163  1 C  px                32      0.729750  6 Cl py         
+     3     -0.397248  1 C  px                15     -0.375028  2 F  s          
+    19     -0.334456  3 H  s                 24      0.266922  5 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.023419D+00
+              MO Center= -3.7D-02,  6.8D-01, -3.8D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.209382  1 C  pz                 7     -1.000944  1 C  px         
+     8     -0.932945  1 C  py                34     -0.682986  6 Cl s          
+     4      0.585277  1 C  py                 5     -0.578223  1 C  pz         
+    21      0.575035  4 H  s                 22      0.524787  4 H  s          
+    36     -0.481256  6 Cl py                24     -0.448177  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.23179379 y =   0.66881342 z =   0.65111659
+
+ moments of inertia (a.u.)
+ ------------------
+         490.629778243205          54.416257903521         -10.401679758187
+          54.416257903521          69.130734220653         -50.930545744069
+         -10.401679758187         -50.930545744069         462.106617446658
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.98   1.99  0.38  1.74  1.26  1.61
+    2 F    9     9.80   1.98  0.42  2.48  1.56  3.35
+    3 H    1     0.54   0.46  0.08
+    4 H    1     0.76   0.50  0.25
+    5 H    1     0.75   0.51  0.23
+    6 Cl  17    17.18   2.00  1.96  5.91  1.10  3.07  0.87  2.27
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.354851      0.000000      6.924550
+     1   0 1 0     -2.557709      0.000000     23.547141
+     1   0 0 1     -1.622960      0.000000     20.311088
+
+     2   2 0 0    -19.379330      0.000000     14.512268
+     2   1 1 0      0.687002      0.000000    -21.696768
+     2   1 0 1     -0.797563      0.000000      9.957746
+     2   0 2 0    -36.948247      0.000000    228.474578
+     2   0 1 1     -4.958448      0.000000     36.952676
+     2   0 0 2    -21.758921      0.000000     40.492389
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.477260   1.020204  -0.726515   -0.003167   0.026795   0.042180
+   2 F      -0.011243   4.417551   1.563902   -0.005148  -0.075121  -0.049444
+   3 H       0.256473   2.130724   0.579601   -0.015258  -0.090585  -0.019204
+   4 H       0.502694   0.987878  -2.351016    0.001026  -0.016674   0.073445
+   5 H      -2.274792   0.779837  -0.262206    0.088380  -0.016928   0.024142
+   6 Cl      0.670878  -1.542970   0.742864   -0.065832   0.172512  -0.071118
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     2
+ neb: final energy  -595.53036557029691     
+ neb: running bead                     3
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.59866608    1.01648947   -1.16100792     2.000
+     2    0.48233360    4.76038135    2.77576097     1.720
+     3   -0.16649564    2.65124018   -0.09816460     1.300
+     4    0.81880403    0.93613890   -2.55449847     1.300
+     5   -2.29367127    0.69932314   -0.15808806     1.300
+     6    0.77391759   -1.83650069    1.22865668     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     22,     0 )       0
+    2 (     28,     0 )       0
+    3 (      8,     0 )       0
+    4 (     12,     0 )       0
+    5 (     14,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      110
+ molecular surface =    105.733 angstrom**2
+ molecular volume  =     65.214 angstrom**3
+ G(cav/disp)       =      1.389 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     481.7s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     481.7s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5896702486  5.24D-03  1.28D-03    481.8
+                 2     -595.5896724835  7.37D-05  3.89D-05    481.9
+                 3     -595.5896724840  1.22D-05  9.55D-06    482.2
+                 4     -595.5896724819  2.81D-06  2.28D-06    482.3
+                 5     -595.5896724816  6.63D-07  5.51D-07    482.5
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5896724816
+ (electrostatic) solvation energy =       595.5896724816 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.589672481620
+      One-electron energy =  -1010.027267796205
+      Two-electron energy =    322.942300118917
+ Nuclear repulsion energy =     84.612494678335
+             COSMO energy =      6.882800517332
+
+        Time for solution =      0.7s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0593
+    2  -25.8080
+    3  -11.2335
+    4  -10.4507
+    5   -7.9142
+    6   -7.9116
+    7   -7.9115
+    8   -1.2348
+    9   -1.0660
+   10   -0.9318
+   11   -0.6822
+   12   -0.5600
+   13   -0.4459
+   14   -0.4261
+   15   -0.4171
+   16   -0.3454
+   17   -0.3448
+   18   -0.3283
+   19    0.1222
+   20    0.2545
+   21    0.3809
+   22    0.4257
+   23    0.7298
+   24    0.8094
+   25    0.8402
+   26    0.8792
+   27    0.9270
+   28    1.0488
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.234816D+00
+              MO Center=  2.5D-01,  2.5D+00,  1.5D+00, r^2= 3.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.828548  2 F  s                 10     -0.253191  2 F  s          
+    11      0.229347  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.066043D+00
+              MO Center=  1.6D-01, -4.4D-01,  2.6D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.473123  6 Cl s                 34      0.397636  6 Cl s          
+    26     -0.380058  6 Cl s                  6      0.357698  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.318063D-01
+              MO Center= -6.2D-02,  1.4D-01, -1.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.541340  1 C  s                 34     -0.365417  6 Cl s          
+    30     -0.329754  6 Cl s                 26      0.274466  6 Cl s          
+     2      0.182778  1 C  s                  1     -0.176332  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.822035D-01
+              MO Center= -2.6D-01,  4.7D-01, -6.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.309234  1 C  px                 7      0.277546  1 C  px         
+     5     -0.254220  1 C  pz                21      0.235125  4 H  s          
+     9     -0.230687  1 C  pz                23     -0.203504  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.599994D-01
+              MO Center= -2.1D-01,  5.6D-01, -2.9D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.316431  1 C  py                 8      0.273719  1 C  py         
+    19      0.237154  3 H  s                 20      0.178083  3 H  s          
+     5      0.172767  1 C  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-4.459041D-01
+              MO Center=  2.3D-01, -6.6D-01,  3.7D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.465865  6 Cl py                36      0.416226  6 Cl py         
+    28     -0.220155  6 Cl py                33     -0.207138  6 Cl pz         
+    37     -0.176542  6 Cl pz                 9      0.163368  1 C  pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.261405D-01
+              MO Center=  4.0D-01, -9.3D-01,  6.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.395030  6 Cl pz                31      0.389657  6 Cl px         
+    37     -0.370864  6 Cl pz                35      0.368337  6 Cl px         
+    29      0.184235  6 Cl pz                32     -0.183365  6 Cl py         
+    27     -0.181802  6 Cl px                36     -0.174330  6 Cl py         
+
+ Vector   15  Occ=2.000000D+00  E=-4.170507D-01
+              MO Center=  3.1D-01, -7.1D-01,  5.3D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.415153  6 Cl px                35      0.392184  6 Cl px         
+    33      0.306920  6 Cl pz                37      0.285779  6 Cl pz         
+    32      0.204375  6 Cl py                36      0.194550  6 Cl py         
+    27     -0.193561  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.453520D-01
+              MO Center=  2.6D-01,  2.5D+00,  1.5D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.619038  2 F  px                12      0.490256  2 F  px         
+    18     -0.168768  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.448402D-01
+              MO Center=  2.6D-01,  2.5D+00,  1.5D+00, r^2= 4.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.535053  2 F  py                13      0.423395  2 F  py         
+    18     -0.326423  2 F  pz                14     -0.259160  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.283269D-01
+              MO Center=  2.1D-01,  2.3D+00,  1.3D+00, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.487821  2 F  pz                14      0.394424  2 F  pz         
+    17      0.327430  2 F  py                20     -0.322777  3 H  s          
+     6      0.283397  1 C  s                 13      0.266035  2 F  py         
+     8      0.208912  1 C  py         
+
+ Vector   19  Occ=0.000000D+00  E= 1.222260D-01
+              MO Center= -1.5D-01,  1.9D-01, -3.1D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.562890  1 C  pz                 8     -0.510117  1 C  py         
+    36     -0.450347  6 Cl py                 7      0.408202  1 C  px         
+    37      0.363223  6 Cl pz                 6      0.321616  1 C  s          
+    34     -0.312991  6 Cl s                  4     -0.240340  1 C  py         
+     5      0.235936  1 C  pz                32     -0.219944  6 Cl py         
+
+ Vector   20  Occ=0.000000D+00  E= 2.544900D-01
+              MO Center= -4.2D-01,  3.9D-01, -6.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.738280  1 C  s                 24     -1.186419  5 H  s          
+    22     -1.119874  4 H  s                  8     -0.330412  1 C  py         
+     9     -0.173737  1 C  pz                 7     -0.154703  1 C  px         
+
+ Vector   21  Occ=0.000000D+00  E= 3.808739D-01
+              MO Center= -3.8D-01,  3.6D-01, -8.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      2.002293  4 H  s                 24     -1.931616  5 H  s          
+     7     -1.486823  1 C  px                 9      1.169587  1 C  pz         
+     3     -0.250546  1 C  px                 5      0.182838  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 4.257481D-01
+              MO Center= -1.1D-01,  1.3D+00, -1.1D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.048419  3 H  s                  6     -1.462217  1 C  s          
+     8     -0.954831  1 C  py                 9     -0.639163  1 C  pz         
+     7     -0.271993  1 C  px                15     -0.225330  2 F  s          
+    18      0.225094  2 F  pz                30     -0.223840  6 Cl s          
+     4     -0.219002  1 C  py                34      0.175673  6 Cl s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.298466D-01
+              MO Center=  5.6D-01, -1.2D+00,  8.0D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.663284  6 Cl s                 34     -1.600388  6 Cl s          
+    32     -0.390665  6 Cl py                26     -0.382750  6 Cl s          
+    36      0.305902  6 Cl py                20      0.276971  3 H  s          
+    33      0.245807  6 Cl pz                31      0.209102  6 Cl px         
+     6     -0.206093  1 C  s                 37     -0.190083  6 Cl pz         
+
+ Vector   24  Occ=0.000000D+00  E= 8.094296D-01
+              MO Center=  2.5D-01, -6.1D-01,  3.9D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.762018  6 Cl pz                37     -0.696512  6 Cl pz         
+    32      0.643933  6 Cl py                36     -0.574397  6 Cl py         
+    31      0.423875  6 Cl px                35     -0.377874  6 Cl px         
+    19      0.248837  3 H  s                  5      0.232630  1 C  pz         
+     9     -0.227491  1 C  pz                 4      0.222231  1 C  py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.401693D-01
+              MO Center=  4.2D-01, -9.6D-01,  6.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.007346  6 Cl px                35     -0.979158  6 Cl px         
+    37      0.704688  6 Cl pz                33     -0.688274  6 Cl pz         
+    24     -0.330113  5 H  s                 27     -0.287538  6 Cl px         
+    22      0.201599  4 H  s                 29      0.196423  6 Cl pz         
+    36     -0.197362  6 Cl py                32      0.171192  6 Cl py         
+
+ Vector   26  Occ=0.000000D+00  E= 8.792235D-01
+              MO Center=  1.2D-01, -3.4D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.169538  6 Cl py                34      0.998695  6 Cl s          
+    32     -0.884012  6 Cl py                30     -0.703112  6 Cl s          
+     9     -0.698776  1 C  pz                35     -0.522550  6 Cl px         
+     8      0.505710  1 C  py                37     -0.452423  6 Cl pz         
+     5      0.430171  1 C  pz                31      0.386819  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.269554D-01
+              MO Center= -2.0D-01, -4.4D-02, -3.9D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.068342  1 C  py                37     -0.751919  6 Cl pz         
+    34      0.703845  6 Cl s                  4     -0.551404  1 C  py         
+    33      0.521880  6 Cl pz                35     -0.519046  6 Cl px         
+    30     -0.503547  6 Cl s                 19     -0.455372  3 H  s          
+     7      0.419159  1 C  px                22     -0.365963  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.048803D+00
+              MO Center= -3.2D-01,  4.9D-01, -5.5D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.754963  1 C  py                 4     -0.684924  1 C  py         
+     7     -0.595438  1 C  px                 3      0.530925  1 C  px         
+     6      0.520053  1 C  s                  5      0.451032  1 C  pz         
+    32      0.416554  6 Cl py                36     -0.372724  6 Cl py         
+    30      0.309483  6 Cl s                 33     -0.305145  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   0.39698634 y =   0.61946633 z =   1.14413768
+
+ moments of inertia (a.u.)
+ ------------------
+         674.495558716074          31.636721720624         -33.965527563564
+          31.636721720624         156.441153119863        -106.290945377029
+         -33.965527563564        -106.290945377029         567.650715405937
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.73   1.99  0.39  1.50  1.19  1.65
+    2 F    9     9.85   1.98  0.42  2.47  1.58  3.40
+    3 H    1     0.69   0.45  0.24
+    4 H    1     0.64   0.46  0.18
+    5 H    1     0.62   0.45  0.17
+    6 Cl  17    17.47   2.00  1.96  5.91  1.09  2.96  0.92  2.64
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -1.076438      0.000000     12.264242
+     1   0 1 0     -2.582708      0.000000     22.008559
+     1   0 0 1     -3.507970      0.000000     36.092214
+
+     2   2 0 0    -19.449856      0.000000     20.385430
+     2   1 1 0     -1.575882      0.000000     -8.427426
+     2   1 0 1     -2.661718      0.000000     30.672177
+     2   0 2 0    -41.127624      0.000000    275.881555
+     2   0 1 1    -11.190357      0.000000     70.720745
+     2   0 0 2    -26.684963      0.000000    109.654521
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.598666   1.016489  -1.161008   -0.031386  -0.013966  -0.071379
+   2 F       0.482334   4.760381   2.775761    0.001822   0.001463   0.007963
+   3 H      -0.166496   2.651240  -0.098165   -0.025146  -0.023225  -0.028651
+   4 H       0.818804   0.936139  -2.554498    0.021618   0.020956   0.040859
+   5 H      -2.293671   0.699323  -0.158088    0.045918   0.017615   0.051456
+   6 Cl      0.773918  -1.836501   1.228657   -0.012827  -0.002843  -0.000248
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     3
+ neb: final energy  -595.58967248162014     
+ neb: running bead                     4
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.58785312    1.00297948   -1.09486107     2.000
+     2    1.08444954    6.07466722    3.34387238     1.720
+     3   -0.26303905    2.74772507    0.09252354     1.300
+     4    0.76509205    0.96156496   -2.66770876     1.300
+     5   -2.63658880    0.67700627   -0.76859347     1.300
+     6    0.98383797   -2.63364538    1.48812944     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     23,     0 )       0
+    2 (     31,     0 )       0
+    3 (     15,     0 )       0
+    4 (     13,     0 )       0
+    5 (     16,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      126
+ molecular surface =    117.130 angstrom**2
+ molecular volume  =     71.457 angstrom**3
+ G(cav/disp)       =      1.446 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     482.7s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     482.7s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5808489052  5.22D-03  2.03D-03    482.7
+                 2     -595.5808511353  8.33D-05  4.66D-05    482.9
+                 3     -595.5808511380  1.29D-05  7.46D-06    483.1
+                 4     -595.5808511412  2.50D-06  1.92D-06    483.3
+                 5     -595.5808511383  5.82D-07  5.00D-07    483.4
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5808511383
+ (electrostatic) solvation energy =       595.5808511383 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.580851138298
+      One-electron energy =   -978.623516476898
+      Two-electron energy =    307.390372206614
+ Nuclear repulsion energy =     69.320904808979
+             COSMO energy =      6.331388323007
+
+        Time for solution =      0.7s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0510
+    2  -25.7713
+    3  -11.3145
+    4  -10.4387
+    5   -7.9020
+    6   -7.9004
+    7   -7.9004
+    8   -1.2085
+    9   -1.0164
+   10   -0.9566
+   11   -0.6692
+   12   -0.5894
+   13   -0.4220
+   14   -0.4159
+   15   -0.4151
+   16   -0.3188
+   17   -0.3187
+   18   -0.3125
+   19    0.0384
+   20    0.2507
+   21    0.3108
+   22    0.3382
+   23    0.7149
+   24    0.7934
+   25    0.8141
+   26    0.8762
+   27    0.9347
+   28    0.9990
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.208471D+00
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.840036  2 F  s                 10     -0.254252  2 F  s          
+    11      0.226371  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.016356D+00
+              MO Center=  3.0D-01, -8.7D-01,  4.3D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.498142  6 Cl s                 34      0.451835  6 Cl s          
+    26     -0.402590  6 Cl s                  6      0.310119  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.565623D-01
+              MO Center= -1.3D-01,  1.5D-01, -2.4D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.547685  1 C  s                 34     -0.300362  6 Cl s          
+    30     -0.287685  6 Cl s                 26      0.240810  6 Cl s          
+     2      0.202848  1 C  s                  1     -0.184187  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.691629D-01
+              MO Center= -3.2D-01,  5.0D-01, -7.4D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.346332  1 C  px                 7      0.283032  1 C  px         
+    21      0.238715  4 H  s                  5     -0.230863  1 C  pz         
+    23     -0.203549  5 H  s                  9     -0.187354  1 C  pz         
+
+ Vector   12  Occ=2.000000D+00  E=-5.894435D-01
+              MO Center= -3.4D-01,  7.2D-01, -4.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.295134  1 C  py                19      0.253722  3 H  s          
+     8      0.242699  1 C  py                 5      0.241148  1 C  pz         
+    20      0.199091  3 H  s                  9      0.194032  1 C  pz         
+     3      0.163812  1 C  px                23     -0.150864  5 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-4.220401D-01
+              MO Center=  3.9D-01, -1.1D+00,  5.7D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.442038  6 Cl py                36      0.428834  6 Cl py         
+    33     -0.217277  6 Cl pz                28     -0.210283  6 Cl py         
+    37     -0.210730  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.159152D-01
+              MO Center=  5.2D-01, -1.4D+00,  7.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.478284  6 Cl px                35      0.456843  6 Cl px         
+    33     -0.329558  6 Cl pz                37     -0.314520  6 Cl pz         
+    27     -0.224082  6 Cl px                29      0.154406  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.151272D-01
+              MO Center=  5.1D-01, -1.4D+00,  7.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.398019  6 Cl pz                37      0.380473  6 Cl pz         
+    32      0.303514  6 Cl py                31      0.291172  6 Cl px         
+    36      0.288317  6 Cl py                35      0.278404  6 Cl px         
+    29     -0.186687  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.187998D-01
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 4.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.618838  2 F  px                12      0.483530  2 F  px         
+    18     -0.150522  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.187323D-01
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.460935  2 F  py                18     -0.456605  2 F  pz         
+    13      0.360185  2 F  py                14     -0.356757  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.125367D-01
+              MO Center=  5.6D-01,  3.2D+00,  1.7D+00, r^2= 6.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.432375  2 F  py                18      0.428973  2 F  pz         
+    13      0.335862  2 F  py                14      0.333053  2 F  pz         
+    20     -0.239473  3 H  s                 16      0.192143  2 F  px         
+     6      0.176511  1 C  s          
+
+ Vector   19  Occ=0.000000D+00  E= 3.836094D-02
+              MO Center= -1.2D-01,  1.2D-01, -2.8D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.496926  1 C  py                 9     -0.416958  1 C  pz         
+     6     -0.323575  1 C  s                 36      0.305587  6 Cl py         
+     4      0.285087  1 C  py                 7     -0.269968  1 C  px         
+     5     -0.237445  1 C  pz                32      0.211243  6 Cl py         
+    37     -0.209865  6 Cl pz                 3     -0.153442  1 C  px         
+
+ Vector   20  Occ=0.000000D+00  E= 2.507184D-01
+              MO Center= -5.5D-01,  4.6D-01, -8.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.734405  1 C  s                 24     -1.211379  5 H  s          
+    22     -1.126018  4 H  s                  9     -0.394898  1 C  pz         
+     7     -0.273662  1 C  px                20     -0.207363  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.108495D-01
+              MO Center= -1.7D-01,  1.3D+00, -1.7D-02, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.773786  3 H  s                  6     -0.944193  1 C  s          
+     8     -0.879005  1 C  py                 9     -0.534856  1 C  pz         
+     7     -0.381890  1 C  px                24     -0.307995  5 H  s          
+     4     -0.235818  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 3.382192D-01
+              MO Center= -4.3D-01,  4.4D-01, -1.0D+00, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.681393  4 H  s                 24     -1.526957  5 H  s          
+     7     -1.303458  1 C  px                 9      0.867094  1 C  pz         
+    20     -0.283608  3 H  s                  3     -0.273638  1 C  px         
+     5      0.179821  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.148718D-01
+              MO Center=  5.7D-01, -1.6D+00,  8.5D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.755441  6 Cl s                 34     -1.641824  6 Cl s          
+    26     -0.412257  6 Cl s                 32     -0.252047  6 Cl py         
+    36      0.218514  6 Cl py                 4     -0.169686  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 7.933979D-01
+              MO Center=  2.2D-01, -7.3D-01,  3.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.753017  6 Cl pz                37     -0.678199  6 Cl pz         
+    32      0.521241  6 Cl py                36     -0.461789  6 Cl py         
+     9     -0.406375  1 C  pz                31      0.373365  6 Cl px         
+     5      0.338370  1 C  pz                35     -0.336246  6 Cl px         
+     8     -0.323080  1 C  py                19      0.281965  3 H  s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.141002D-01
+              MO Center=  4.4D-01, -1.1D+00,  6.3D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.002145  6 Cl px                35     -0.920038  6 Cl px         
+    33     -0.568761  6 Cl pz                37      0.527936  6 Cl pz         
+     7     -0.477211  1 C  px                27     -0.290714  6 Cl px         
+     9      0.287816  1 C  pz                21      0.209041  4 H  s          
+    24     -0.194754  5 H  s                  3      0.190642  1 C  px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.761918D-01
+              MO Center=  1.9D-01, -7.4D-01,  2.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -1.076924  6 Cl py                32      1.017292  6 Cl py         
+     9      0.467902  1 C  pz                34     -0.404509  6 Cl s          
+    21      0.378411  4 H  s                 23      0.351614  5 H  s          
+    30      0.342580  6 Cl s                 28     -0.288002  6 Cl py         
+    35      0.265475  6 Cl px                 5     -0.248791  1 C  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.346802D-01
+              MO Center=  2.9D-02, -4.0D-01, -7.6D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -0.745429  6 Cl pz                 8      0.720655  1 C  py         
+    33      0.691964  6 Cl pz                 9      0.527006  1 C  pz         
+    35     -0.505352  6 Cl px                 5     -0.469061  1 C  pz         
+    31      0.466226  6 Cl px                 7      0.443140  1 C  px         
+    19     -0.410880  3 H  s                  3     -0.356481  1 C  px         
+
+ Vector   28  Occ=0.000000D+00  E= 9.989601D-01
+              MO Center= -2.3D-01,  5.2D-01, -5.4D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.928791  1 C  py                 4     -0.779329  1 C  py         
+     9     -0.662630  1 C  pz                 5      0.563357  1 C  pz         
+     7      0.443779  1 C  px                21     -0.339611  4 H  s          
+    32      0.330377  6 Cl py                 6      0.320617  1 C  s          
+    19     -0.294981  3 H  s                 24      0.259143  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.66387203 y =   0.57645111 z =   1.43581799
+
+ moments of inertia (a.u.)
+ ------------------
+        1111.568525643857           0.715134972819         -62.012560105524
+           0.715134972819         207.398246717334        -175.729639129064
+         -62.012560105524        -175.729639129064         979.364021592463
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.41   1.99  0.41  1.39  1.16  1.46
+    2 F    9     9.95   1.98  0.41  2.48  1.60  3.47
+    3 H    1     0.71   0.44  0.27
+    4 H    1     0.65   0.44  0.20
+    5 H    1     0.65   0.44  0.21
+    6 Cl  17    17.65   2.00  1.96  5.91  1.08  2.92  0.95  2.83
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -2.121791      0.000000     20.823637
+     1   0 1 0     -3.281754      0.000000     20.304207
+     1   0 0 1     -4.895777      0.000000     45.480107
+
+     2   2 0 0    -20.171009      0.000000     36.718793
+     2   1 1 0     -5.265474      0.000000      9.930977
+     2   1 0 1     -4.540740      0.000000     61.348468
+     2   0 2 0    -58.246752      0.000000    464.996477
+     2   0 1 1    -17.990298      0.000000    106.769691
+     2   0 0 2    -30.594261      0.000000    153.188631
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.587853   1.002979  -1.094861    0.000746  -0.048013  -0.048930
+   2 F       1.084450   6.074667   3.343872    0.004799   0.010248   0.011223
+   3 H      -0.263039   2.747725   0.092524   -0.017186   0.027944  -0.002270
+   4 H       0.765092   0.961565  -2.667709    0.024768   0.023376  -0.008379
+   5 H      -2.636589   0.677006  -0.768593   -0.026106   0.022054   0.025634
+   6 Cl      0.983838  -2.633645   1.488129    0.012979  -0.035608   0.022723
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     4
+ neb: final energy  -595.58085113829816     
+ neb: running bead                     5
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.55616822    0.95667179   -1.05506485     2.000
+     2    1.05150834    7.51784167    3.51479132     1.720
+     3   -0.03628221    2.93939934    0.39121994     1.300
+     4    0.75070178    0.97561550   -2.68010950     1.300
+     5   -2.67081516    0.37513181   -1.90643852     1.300
+     6    1.01146526   -3.08663719    1.48443916     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     21,     0 )       0
+    2 (     32,     0 )       0
+    3 (     17,     0 )       0
+    4 (     14,     0 )       0
+    5 (     17,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      129
+ molecular surface =    127.901 angstrom**2
+ molecular volume  =     77.178 angstrom**3
+ G(cav/disp)       =      1.500 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     483.6s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     483.6s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5183800443  5.23D-03  1.68D-03    483.6
+                 2     -595.5183826759  2.90D-04  2.07D-04    483.8
+                 3     -595.5183827147  7.86D-05  6.03D-05    484.0
+                 4     -595.5183827140  2.23D-05  1.74D-05    484.3
+                 5     -595.5183827199  6.37D-06  4.98D-06    484.4
+                 6     -595.5183827129  1.82D-06  1.43D-06    484.6
+                 7     -595.5183827164  5.32D-07  4.22D-07    484.7
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5183827164
+ (electrostatic) solvation energy =       595.5183827164 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.518382716411
+      One-electron energy =   -962.756829216072
+      Two-electron energy =    299.637130330147
+ Nuclear repulsion energy =     61.654422653752
+             COSMO energy =      5.946893515761
+
+        Time for solution =      1.1s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0446
+    2  -25.7520
+    3  -11.3533
+    4  -10.4322
+    5   -7.8953
+    6   -7.8940
+    7   -7.8940
+    8   -1.1972
+    9   -1.0008
+   10   -0.9382
+   11   -0.6013
+   12   -0.5876
+   13   -0.4122
+   14   -0.4108
+   15   -0.4104
+   16   -0.3064
+   17   -0.3063
+   18   -0.3047
+   19    0.0098
+   20    0.1940
+   21    0.2678
+   22    0.2963
+   23    0.7116
+   24    0.8002
+   25    0.8177
+   26    0.8846
+   27    0.9334
+   28    1.0037
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.197155D+00
+              MO Center=  5.6D-01,  4.0D+00,  1.9D+00, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.842729  2 F  s                 10     -0.254355  2 F  s          
+    11      0.224782  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.000842D+00
+              MO Center=  4.5D-01, -1.4D+00,  6.2D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.543192  6 Cl s                 34      0.507573  6 Cl s          
+    26     -0.442188  6 Cl s                  6      0.201922  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.381928D-01
+              MO Center= -1.6D-01,  3.3D-01, -6.0D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.605596  1 C  s                  2      0.216666  1 C  s          
+     1     -0.199186  1 C  s                 34     -0.197278  6 Cl s          
+    30     -0.185716  6 Cl s                 21      0.160638  4 H  s          
+    26      0.156570  6 Cl s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.012966D-01
+              MO Center= -5.2D-01,  4.1D-01, -7.8D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.390219  1 C  px                 7      0.324867  1 C  px         
+    23     -0.227414  5 H  s                 21      0.196559  4 H  s          
+    24     -0.193649  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.876078D-01
+              MO Center= -1.8D-01,  8.3D-01, -3.5D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.329780  1 C  pz                 9      0.289434  1 C  pz         
+    19      0.229045  3 H  s                  4      0.217068  1 C  py         
+    20      0.214454  3 H  s                  8      0.205862  1 C  py         
+    21     -0.150872  4 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-4.122074D-01
+              MO Center=  4.4D-01, -1.4D+00,  6.3D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.423886  6 Cl pz                37      0.416231  6 Cl pz         
+    32     -0.298611  6 Cl py                36     -0.299716  6 Cl py         
+    29     -0.200783  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.108403D-01
+              MO Center=  5.3D-01, -1.6D+00,  7.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.560796  6 Cl px                35      0.541196  6 Cl px         
+    27     -0.263415  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-4.104410D-01
+              MO Center=  5.2D-01, -1.6D+00,  7.5D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.422679  6 Cl py                36      0.411438  6 Cl py         
+    33      0.369552  6 Cl pz                37      0.353183  6 Cl pz         
+    28     -0.199471  6 Cl py                29     -0.172771  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.063554D-01
+              MO Center=  5.6D-01,  4.0D+00,  1.9D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.596117  2 F  px                12      0.461751  2 F  px         
+    17     -0.223029  2 F  py                13     -0.172805  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.063395D-01
+              MO Center=  5.6D-01,  4.0D+00,  1.9D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.532591  2 F  pz                14      0.412531  2 F  pz         
+    17     -0.293370  2 F  py                16     -0.233680  2 F  px         
+    13     -0.227303  2 F  py                12     -0.181028  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.046788D-01
+              MO Center=  5.5D-01,  4.0D+00,  1.8D+00, r^2= 5.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.535746  2 F  py                13      0.413514  2 F  py         
+    18      0.347518  2 F  pz                14      0.268142  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 9.801202D-03
+              MO Center= -1.4D-01,  8.4D-02, -2.6D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.492112  1 C  py                 6     -0.413028  1 C  s          
+     9     -0.351339  1 C  pz                 4      0.304887  1 C  py         
+    36      0.265873  6 Cl py                 5     -0.220905  1 C  pz         
+    32      0.204119  6 Cl py                 7     -0.169774  1 C  px         
+    37     -0.163362  6 Cl pz         
+
+ Vector   20  Occ=0.000000D+00  E= 1.939707D-01
+              MO Center= -4.5D-01,  1.0D+00, -2.8D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.234518  1 C  s                 20     -1.064607  3 H  s          
+    24     -0.774765  5 H  s                  8      0.478021  1 C  py         
+     7     -0.279894  1 C  px                22     -0.232519  4 H  s          
+     4      0.181696  1 C  py         
+
+ Vector   21  Occ=0.000000D+00  E= 2.678267D-01
+              MO Center= -8.7D-01,  6.1D-01, -6.2D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.349853  5 H  s                 20     -0.899739  3 H  s          
+     7      0.748960  1 C  px                 9      0.625966  1 C  pz         
+     8      0.582146  1 C  py                 6     -0.397548  1 C  s          
+     3      0.229957  1 C  px                 5      0.188914  1 C  pz         
+     4      0.183525  1 C  py                22      0.151798  4 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 2.962583D-01
+              MO Center=  3.4D-01,  5.1D-01, -1.4D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.904758  4 H  s                  6     -1.067374  1 C  s          
+     9      0.818868  1 C  pz                 7     -0.791623  1 C  px         
+     3     -0.202954  1 C  px                24     -0.203258  5 H  s          
+     5      0.201574  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.116430D-01
+              MO Center=  5.8D-01, -1.7D+00,  8.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.767841  6 Cl s                 34     -1.641766  6 Cl s          
+    26     -0.417812  6 Cl s                 32     -0.196489  6 Cl py         
+     4     -0.183809  1 C  py                36      0.182562  6 Cl py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.002085D-01
+              MO Center=  2.7D-01, -9.9D-01,  4.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.800557  6 Cl px                35     -0.725895  6 Cl px         
+    33     -0.648065  6 Cl pz                37      0.588959  6 Cl pz         
+     7     -0.461233  1 C  px                 9      0.407160  1 C  pz         
+     3      0.331319  1 C  px                21      0.319203  4 H  s          
+     5     -0.275792  1 C  pz                27     -0.233255  6 Cl px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.176625D-01
+              MO Center=  4.6D-01, -1.4D+00,  6.5D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.725261  6 Cl pz                37     -0.675017  6 Cl pz         
+    32      0.665645  6 Cl py                31      0.635140  6 Cl px         
+    36     -0.616482  6 Cl py                35     -0.591174  6 Cl px         
+     9     -0.225994  1 C  pz                29     -0.210057  6 Cl pz         
+    28     -0.192869  6 Cl py                27     -0.183943  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.845737D-01
+              MO Center=  4.0D-01, -1.3D+00,  5.6D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.965178  6 Cl py                36     -0.939120  6 Cl py         
+    33     -0.528849  6 Cl pz                37      0.511048  6 Cl pz         
+    31     -0.389597  6 Cl px                35      0.379873  6 Cl px         
+    28     -0.276929  6 Cl py                30      0.234440  6 Cl s          
+    34     -0.234397  6 Cl s                  4     -0.211794  1 C  py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.333575D-01
+              MO Center= -1.4D-01, -1.3D-01, -2.3D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.870439  1 C  px                 9     -0.842630  1 C  pz         
+    35     -0.553998  6 Cl px                 5      0.531137  1 C  pz         
+     3     -0.524389  1 C  px                31      0.516584  6 Cl px         
+    37      0.466156  6 Cl pz                21     -0.457092  4 H  s          
+    33     -0.449151  6 Cl pz                 6      0.242841  1 C  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.003652D+00
+              MO Center= -3.7D-01,  7.3D-01, -6.6D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.737835  1 C  pz                 4      0.630038  1 C  py         
+     8     -0.613311  1 C  py                 7      0.606753  1 C  px         
+     3     -0.512732  1 C  px                 5     -0.510625  1 C  pz         
+    34     -0.493021  6 Cl s                 23      0.417509  5 H  s          
+    30      0.375058  6 Cl s                 19      0.314560  3 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.67691751 y =   0.73480296 z =   1.47549699
+
+ moments of inertia (a.u.)
+ ------------------
+        1576.423938728710           0.069929679391         -63.943053098322
+           0.069929679391         222.611555760304        -252.673368063433
+         -63.943053098322        -252.673368063433        1427.089884230534
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.33   1.99  0.40  1.28  1.21  1.47
+    2 F    9     9.99   1.98  0.41  2.48  1.61  3.51
+    3 H    1     0.66   0.33  0.33
+    4 H    1     0.66   0.46  0.21
+    5 H    1     0.65   0.37  0.28
+    6 Cl  17    17.70   2.00  1.96  5.91  1.08  2.91  0.95  2.89
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -2.174726      0.000000     21.365080
+     1   0 1 0     -4.356452      0.000000     25.217920
+     1   0 0 1     -5.449648      0.000000     46.342870
+
+     2   2 0 0    -20.580824      0.000000     36.897143
+     2   1 1 0     -5.819678      0.000000     14.502630
+     2   1 0 1     -3.608923      0.000000     65.373637
+     2   0 2 0    -80.123113      0.000000    685.850030
+     2   0 1 1    -23.723783      0.000000    151.684000
+     2   0 0 2    -31.609543      0.000000    166.293855
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.556168   0.956672  -1.055065    0.024781  -0.056846   0.010991
+   2 F       1.051508   7.517842   3.514791    0.001193   0.005458   0.003867
+   3 H      -0.036282   2.939399   0.391220    0.024962   0.081168   0.036026
+   4 H       0.750702   0.975616  -2.680110    0.000631   0.016393  -0.023597
+   5 H      -2.670815   0.375132  -1.906439   -0.065422  -0.010893  -0.049498
+   6 Cl      1.011465  -3.086637   1.484439    0.013855  -0.035281   0.022211
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     5
+ neb: final energy  -595.51838271641145     
+ neb: running bead                     6
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.64789286    0.91886987   -1.17794059     2.000
+     2    1.59832534    8.65735290    4.16263314     1.720
+     3    0.20321854    3.34674312    0.59348679     1.300
+     4    0.77030216    0.99940373   -2.71635594     1.300
+     5   -3.02096274   -0.03330716   -2.31502234     1.300
+     6    1.54622559   -4.07616120    1.75431680     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     21,     0 )       0
+    4 (     12,     0 )       0
+    5 (     20,     0 )       0
+    6 (     30,     0 )       0
+ number of -cosmo- surface points =      141
+ molecular surface =    142.320 angstrom**2
+ molecular volume  =     85.651 angstrom**3
+ G(cav/disp)       =      1.572 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     484.9s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     484.9s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.3744068153  5.65D-03  2.09D-03    485.0
+                 2     -595.3744111606  2.65D-04  1.17D-04    485.2
+                 3     -595.3744111787  3.69D-05  2.09D-05    485.4
+                 4     -595.3744111784  8.10D-06  5.75D-06    485.6
+                 5     -595.3744111690  2.23D-06  1.65D-06    485.8
+                 6     -595.3744111739  6.72D-07  4.80D-07    485.9
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.3744111739
+ (electrostatic) solvation energy =       595.3744111739 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.374411173925
+      One-electron energy =   -943.109739638301
+      Two-electron energy =    290.279900728864
+ Nuclear repulsion energy =     51.522226250397
+             COSMO energy =      5.933201485116
+
+        Time for solution =      1.0s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9926
+    2  -25.7450
+    3  -11.3988
+    4  -10.3813
+    5   -7.8443
+    6   -7.8440
+    7   -7.8439
+    8   -1.1927
+    9   -0.9558
+   10   -0.9296
+   11   -0.5829
+   12   -0.5352
+   13   -0.3766
+   14   -0.3749
+   15   -0.3728
+   16   -0.3016
+   17   -0.3016
+   18   -0.3013
+   19   -0.0298
+   20    0.0699
+   21    0.1781
+   22    0.2820
+   23    0.7117
+   24    0.8250
+   25    0.8367
+   26    0.8568
+   27    0.9053
+   28    0.9924
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.192706D+00
+              MO Center=  8.5D-01,  4.6D+00,  2.2D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843331  2 F  s                 10     -0.254356  2 F  s          
+    11      0.224310  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.557814D-01
+              MO Center=  7.7D-01, -2.0D+00,  8.4D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.545601  6 Cl s                 34      0.544277  6 Cl s          
+    26     -0.454137  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.296232D-01
+              MO Center= -1.3D-01,  3.8D-01, -7.9D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.619152  1 C  s                  2      0.229242  1 C  s          
+     1     -0.204318  1 C  s                 21      0.190646  4 H  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.829467D-01
+              MO Center= -5.8D-01,  3.9D-01, -8.0D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.360410  1 C  px                 7      0.312833  1 C  px         
+     6     -0.233324  1 C  s                 21      0.218370  4 H  s          
+    24     -0.192889  5 H  s                  5     -0.183522  1 C  pz         
+    22      0.172617  4 H  s                 23     -0.168450  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.351643D-01
+              MO Center= -2.9D-01,  8.3D-01, -3.8D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.305496  1 C  pz                 5      0.288212  1 C  pz         
+     8      0.243739  1 C  py                20      0.244105  3 H  s          
+     4      0.210293  1 C  py                19      0.187732  3 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-3.765688D-01
+              MO Center=  8.2D-01, -2.2D+00,  9.3D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.511343  6 Cl px                31      0.495551  6 Cl px         
+    27     -0.235980  6 Cl px                36      0.202343  6 Cl py         
+    32      0.194308  6 Cl py                37     -0.174236  6 Cl pz         
+    33     -0.167768  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-3.748554D-01
+              MO Center=  8.1D-01, -2.1D+00,  9.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.546332  6 Cl pz                33      0.528756  6 Cl pz         
+    29     -0.251930  6 Cl pz                35      0.169796  6 Cl px         
+    31      0.162568  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.728170D-01
+              MO Center=  7.9D-01, -2.1D+00,  8.9D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.530884  6 Cl py                32      0.509356  6 Cl py         
+    28     -0.243260  6 Cl py                35     -0.202323  6 Cl px         
+    31     -0.193491  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.016351D-01
+              MO Center=  8.5D-01,  4.6D+00,  2.2D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.497010  2 F  px                12      0.383906  2 F  px         
+    17     -0.313431  2 F  py                18      0.282969  2 F  pz         
+    13     -0.242108  2 F  py                14      0.218572  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.016334D-01
+              MO Center=  8.5D-01,  4.6D+00,  2.2D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.471839  2 F  pz                16     -0.399525  2 F  px         
+    14      0.364463  2 F  pz                12     -0.308608  2 F  px         
+    17     -0.207549  2 F  py                13     -0.160320  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.013425D-01
+              MO Center=  8.5D-01,  4.6D+00,  2.2D+00, r^2= 4.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.532785  2 F  py                13      0.411317  2 F  py         
+    18      0.350084  2 F  pz                14      0.270263  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-2.982835D-02
+              MO Center= -2.9D-01,  4.2D-01, -4.1D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8     -0.413868  1 C  py                 6      0.404746  1 C  s          
+     9      0.339621  1 C  pz                20     -0.305200  3 H  s          
+     4     -0.268894  1 C  py                 5      0.230791  1 C  pz         
+    24     -0.231735  5 H  s                  7      0.153160  1 C  px         
+
+ Vector   20  Occ=0.000000D+00  E= 6.987381D-02
+              MO Center= -3.8D-01,  1.0D+00, -3.0D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.734561  3 H  s                  6     -0.613828  1 C  s          
+    24      0.468572  5 H  s                  8     -0.458256  1 C  py         
+     4     -0.250099  1 C  py                 7      0.247827  1 C  px         
+    19      0.190340  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 1.780783D-01
+              MO Center= -9.6D-01,  4.3D-01, -8.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.035937  5 H  s                 20     -0.586021  3 H  s          
+     7      0.559407  1 C  px                 9      0.469116  1 C  pz         
+     8      0.428778  1 C  py                 6     -0.342229  1 C  s          
+     3      0.250205  1 C  px                 5      0.199996  1 C  pz         
+     4      0.198407  1 C  py                23      0.157105  5 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 2.820479D-01
+              MO Center=  3.9D-01,  5.3D-01, -1.4D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.893352  4 H  s                  6     -1.184272  1 C  s          
+     7     -0.756053  1 C  px                 9      0.752853  1 C  pz         
+     3     -0.211781  1 C  px                 5      0.192987  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.117466D-01
+              MO Center=  6.7D-01, -1.8D+00,  6.9D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.720536  6 Cl s                 34     -1.578770  6 Cl s          
+    26     -0.412848  6 Cl s                  4     -0.290580  1 C  py         
+     5      0.185217  1 C  pz                 8      0.160594  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.249941D-01
+              MO Center=  6.2D-01, -1.7D+00,  6.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.797650  6 Cl py                36     -0.703663  6 Cl py         
+    33     -0.576644  6 Cl pz                37      0.511579  6 Cl pz         
+    30     -0.503356  6 Cl s                 34      0.485787  6 Cl s          
+     4     -0.418834  1 C  py                 8      0.289574  1 C  py         
+     7     -0.258920  1 C  px                 3      0.240322  1 C  px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.367000D-01
+              MO Center=  3.7D-01, -1.2D+00,  3.7D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.779683  6 Cl px                35     -0.712333  6 Cl px         
+     9      0.609319  1 C  pz                33     -0.563837  6 Cl pz         
+    37      0.520200  6 Cl pz                 7     -0.511170  1 C  px         
+     5     -0.432452  1 C  pz                21      0.339288  4 H  s          
+     3      0.309603  1 C  px                27     -0.227278  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.567871D-01
+              MO Center=  7.8D-01, -2.0D+00,  8.7D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.723952  6 Cl px                32      0.706874  6 Cl py         
+    33      0.680234  6 Cl pz                35     -0.674214  6 Cl px         
+    36     -0.657318  6 Cl py                37     -0.633345  6 Cl pz         
+    27     -0.209899  6 Cl px                28     -0.205005  6 Cl py         
+    29     -0.197220  6 Cl pz                 9     -0.182481  1 C  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.053378D-01
+              MO Center=  3.2D-02, -5.2D-01,  4.3D-02, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.835893  1 C  pz                 7     -0.733985  1 C  px         
+    33      0.548299  6 Cl pz                 5     -0.537205  1 C  pz         
+    31     -0.531781  6 Cl px                37     -0.526470  6 Cl pz         
+    35      0.513841  6 Cl px                 3      0.443259  1 C  px         
+    21      0.444214  4 H  s                  6     -0.242636  1 C  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.924304D-01
+              MO Center= -3.7D-01,  6.5D-01, -4.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20     -0.937199  3 H  s                 24      0.894848  5 H  s          
+     7      0.884658  1 C  px                 8      0.858164  1 C  py         
+     9      0.645000  1 C  pz                 4     -0.588119  1 C  py         
+     3     -0.571344  1 C  px                19      0.482109  3 H  s          
+     5     -0.447973  1 C  pz                23     -0.367274  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   1.08126385 y =   0.54080038 z =   1.76577222
+
+ moments of inertia (a.u.)
+ ------------------
+        2258.736175540409           3.434429747099        -103.754002781953
+           3.434429747099         317.902869071124        -355.068354799152
+        -103.754002781953        -355.068354799152        2073.540018006681
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.25   1.99  0.41  1.14  1.28  1.43
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.51
+    3 H    1     0.58   0.21  0.36
+    4 H    1     0.65   0.46  0.19
+    5 H    1     0.60   0.26  0.33
+    6 Cl  17    17.93   2.00  1.96  5.91  1.05  2.92  0.99  3.10
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -3.633431      0.000000     34.735964
+     1   0 1 0     -3.506499      0.000000     18.447495
+     1   0 0 1     -7.059054      0.000000     55.781549
+
+     2   2 0 0    -22.718571      0.000000     75.915095
+     2   1 1 0     -7.418375      0.000000     15.368706
+     2   1 0 1     -6.863654      0.000000    115.593725
+     2   0 2 0   -106.127832      0.000000    974.270903
+     2   0 1 1    -29.534581      0.000000    195.625903
+     2   0 0 2    -37.213799      0.000000    229.682707
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.647893   0.918870  -1.177941    0.041849  -0.062055  -0.021397
+   2 F       1.598325   8.657353   4.162633    0.000225   0.000824   0.000553
+   3 H       0.203219   3.346743   0.593487    0.032893   0.084129   0.040408
+   4 H       0.770302   0.999404  -2.716356    0.000566   0.015693  -0.013995
+   5 H      -3.020963  -0.033307  -2.315022   -0.080330  -0.024728  -0.056268
+   6 Cl      1.546226  -4.076161   1.754317    0.004797  -0.013863   0.050699
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     6
+ neb: final energy  -595.37441117392518     
+ neb: running bead                     7
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.62236804    0.84553115   -1.23638443     2.000
+     2    1.93813287    9.87316760    4.93721310     1.720
+     3    0.35266960    3.73388951    0.91426777     1.300
+     4    0.76859974    0.98026492   -2.72997106     1.300
+     5   -3.32956396   -0.06559294   -2.80059126     1.300
+     6    2.00775249   -4.99108637    2.46034550     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     27,     0 )       0
+    2 (     32,     0 )       0
+    3 (     23,     0 )       0
+    4 (     12,     0 )       0
+    5 (     21,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      147
+ molecular surface =    152.942 angstrom**2
+ molecular volume  =     91.750 angstrom**3
+ G(cav/disp)       =      1.625 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     486.2s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     486.2s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.2664756414  1.93D-02  8.34D-03    486.2
+                 2     -595.2665525246  3.75D-03  1.91D-03    486.3
+                 3     -595.2665564529  9.81D-04  4.37D-04    486.5
+                 4     -595.2665567617  3.03D-04  1.86D-04    486.8
+                 5     -595.2665567951  1.14D-04  8.37D-05    487.0
+                 6     -595.2665568031  4.92D-05  3.82D-05    487.4
+                 7     -595.2665568055  2.24D-05  1.76D-05    487.6
+                 8     -595.2665568045  1.03D-05  8.16D-06    487.8
+                 9     -595.2665568068  4.77D-06  3.77D-06    487.9
+                10     -595.2665567735  2.21D-06  1.77D-06    488.1
+                11     -595.2665567756  1.03D-06  8.31D-07    488.3
+                12     -595.2665567718  4.98D-07  4.14D-07    488.4
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.2665567718
+ (electrostatic) solvation energy =       595.2665567718 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.266556771833
+      One-electron energy =   -929.020276595266
+      Two-electron energy =    283.452433850929
+ Nuclear repulsion energy =     44.276211151402
+             COSMO energy =      6.025074821103
+
+        Time for solution =      2.2s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9812
+    2  -25.7465
+    3  -11.3848
+    4  -10.3707
+    5   -7.8336
+    6   -7.8335
+    7   -7.8335
+    8   -1.1945
+    9   -0.9487
+   10   -0.9055
+   11   -0.5415
+   12   -0.4616
+   13   -0.3709
+   14   -0.3708
+   15   -0.3700
+   16   -0.3034
+   17   -0.3034
+   18   -0.3034
+   19   -0.0547
+   20    0.0392
+   21    0.1119
+   22    0.3090
+   23    0.7229
+   24    0.8322
+   25    0.8595
+   26    0.8638
+   27    0.8928
+   28    0.9770
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.194542D+00
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843398  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224245  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.487427D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 8.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.564326  6 Cl s                 30      0.555007  6 Cl s          
+    26     -0.465245  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.055313D-01
+              MO Center= -1.0D-01,  4.8D-01, -9.5D-01, r^2= 8.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.620895  1 C  s                  2      0.239333  1 C  s          
+    21      0.217059  4 H  s                  1     -0.207690  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.415438D-01
+              MO Center= -5.7D-01,  4.2D-01, -7.3D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6     -0.344216  1 C  s                  3      0.329042  1 C  px         
+     7      0.288097  1 C  px                 5     -0.237195  1 C  pz         
+    21      0.218952  4 H  s                 24     -0.192957  5 H  s          
+     9     -0.184966  1 C  pz                22      0.170472  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-4.615552D-01
+              MO Center= -4.2D-01,  7.5D-01, -4.8D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.304470  1 C  pz                20      0.273595  3 H  s          
+     5      0.259004  1 C  pz                 8      0.222438  1 C  py         
+    24     -0.220060  5 H  s                  7      0.187433  1 C  px         
+     4      0.176057  1 C  py                19      0.158643  3 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-3.709135D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.444622  6 Cl pz                33      0.422311  6 Cl pz         
+    35     -0.375458  6 Cl px                31     -0.357030  6 Cl px         
+    29     -0.201998  6 Cl pz                27      0.170729  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-3.707935D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.359519  6 Cl px                36      0.346277  6 Cl py         
+    31      0.341827  6 Cl px                32      0.329301  6 Cl py         
+    37      0.298875  6 Cl pz                33      0.284176  6 Cl pz         
+    27     -0.163464  6 Cl px                28     -0.157467  6 Cl py         
+
+ Vector   15  Occ=2.000000D+00  E=-3.699902D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.466845  6 Cl py                32      0.442444  6 Cl py         
+    35     -0.261139  6 Cl px                31     -0.247776  6 Cl px         
+    37     -0.227011  6 Cl pz                33     -0.214664  6 Cl pz         
+    28     -0.211738  6 Cl py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.034288D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.433481  2 F  px                18      0.384982  2 F  pz         
+    12      0.334708  2 F  px                17     -0.298907  2 F  py         
+    14      0.297259  2 F  pz                13     -0.230801  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.034285D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.476770  2 F  px                18     -0.418007  2 F  pz         
+    12      0.368135  2 F  px                14     -0.322761  2 F  pz         
+    17      0.153043  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.034122D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.559183  2 F  py                13      0.431749  2 F  py         
+    18      0.320184  2 F  pz                14      0.247214  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-5.465021D-02
+              MO Center= -3.6D-01,  9.2D-01, -2.6D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.532279  3 H  s                  6     -0.445803  1 C  s          
+    24      0.364220  5 H  s                  9     -0.254658  1 C  pz         
+     8      0.228029  1 C  py                19      0.204757  3 H  s          
+     5     -0.199552  1 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 3.915489D-02
+              MO Center= -2.9D-01,  7.6D-01, -4.6D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.598205  1 C  py                20     -0.454471  3 H  s          
+     4      0.359573  1 C  py                 7     -0.248779  1 C  px         
+    24     -0.217742  5 H  s                  6      0.209956  1 C  s          
+
+ Vector   21  Occ=0.000000D+00  E= 1.119339D-01
+              MO Center= -9.9D-01,  3.9D-01, -9.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.824622  5 H  s                  7      0.477055  1 C  px         
+     9      0.400108  1 C  pz                20     -0.398609  3 H  s          
+     3      0.268028  1 C  px                 8      0.268510  1 C  py         
+     6     -0.246427  1 C  s                  5      0.215937  1 C  pz         
+    23      0.186924  5 H  s                  4      0.160417  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 3.090134D-01
+              MO Center=  4.2D-01,  5.2D-01, -1.5D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.977183  4 H  s                  6     -1.285568  1 C  s          
+     9      0.783016  1 C  pz                 7     -0.744593  1 C  px         
+     3     -0.199326  1 C  px                 5      0.189777  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.228569D-01
+              MO Center=  9.9D-01, -2.5D+00,  1.2D+00, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.817825  6 Cl s                 34     -1.674847  6 Cl s          
+    26     -0.434474  6 Cl s                  4     -0.166558  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.321719D-01
+              MO Center=  7.7D-01, -2.0D+00,  9.0D-01, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.830080  6 Cl py                36     -0.754125  6 Cl py         
+    33     -0.510150  6 Cl pz                37      0.463380  6 Cl pz         
+     4     -0.428039  1 C  py                31     -0.383243  6 Cl px         
+    35      0.348221  6 Cl px                 8      0.324798  1 C  py         
+     5      0.312697  1 C  pz                30     -0.296393  6 Cl s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.595164D-01
+              MO Center=  8.5D-01, -2.2D+00,  1.0D+00, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.856393  6 Cl px                35     -0.793843  6 Cl px         
+    33     -0.768362  6 Cl pz                37      0.712363  6 Cl pz         
+     7     -0.383290  1 C  px                 9      0.358430  1 C  pz         
+    27     -0.248694  6 Cl px                 3      0.242977  1 C  px         
+    21      0.227876  4 H  s                 29      0.223123  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.637937D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.756239  6 Cl py                33      0.721835  6 Cl pz         
+    36     -0.702742  6 Cl py                31      0.675061  6 Cl px         
+    37     -0.670748  6 Cl pz                35     -0.627286  6 Cl px         
+    28     -0.219442  6 Cl py                29     -0.209461  6 Cl pz         
+    27     -0.195888  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 8.928188D-01
+              MO Center= -1.8D-01, -5.0D-02, -2.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.916753  1 C  px                 9     -0.892295  1 C  pz         
+     3     -0.561443  1 C  px                21     -0.540863  4 H  s          
+     5      0.531775  1 C  pz                31      0.409757  6 Cl px         
+    35     -0.387011  6 Cl px                 6      0.353683  1 C  s          
+    22     -0.268279  4 H  s                 33     -0.257781  6 Cl pz         
+
+ Vector   28  Occ=0.000000D+00  E= 9.770071D-01
+              MO Center=  3.7D-02, -3.9D-01, -1.4D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.755473  1 C  py                 8     -0.696294  1 C  py         
+    32      0.518031  6 Cl py                36     -0.513432  6 Cl py         
+     7      0.410595  1 C  px                 3     -0.400691  1 C  px         
+     5     -0.354244  1 C  pz                33     -0.339249  6 Cl pz         
+     9      0.334895  1 C  pz                37      0.336134  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   1.41085962 y =   0.40401296 z =   2.32416128
+
+ moments of inertia (a.u.)
+ ------------------
+        3072.118450211330          30.207388330557        -145.149847537161
+          30.207388330557         428.256794120068        -420.286429011026
+        -145.149847537161        -420.286429011026        2826.942668953458
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.19   1.99  0.43  1.08  1.32  1.37
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.54   0.15  0.38
+    4 H    1     0.64   0.47  0.17
+    5 H    1     0.63   0.21  0.42
+    6 Cl  17    17.99   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -4.478255      0.000000     45.632485
+     1   0 1 0     -3.195528      0.000000     13.731789
+     1   0 0 1     -8.738842      0.000000     74.226190
+
+     2   2 0 0    -25.295773      0.000000    116.460592
+     2   1 1 0     -8.214633      0.000000      0.996140
+     2   1 0 1    -11.303633      0.000000    182.262621
+     2   0 2 0   -136.241143      0.000000   1319.997670
+     2   0 1 1    -35.794452      0.000000    224.605815
+     2   0 0 2    -46.381373      0.000000    347.594576
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.622368   0.845531  -1.236384    0.349831  -0.037573  -0.291473
+   2 F       1.938133   9.873168   4.937213    0.000038   0.000110   0.000103
+   3 H       0.352670   3.733890   0.914268    0.023760   0.069516   0.035271
+   4 H       0.768600   0.980265  -2.729971   -0.298825  -0.013226   0.311595
+   5 H      -3.329564  -0.065593  -2.800591   -0.075645  -0.017058  -0.056807
+   6 Cl      2.007752  -4.991086   2.460345    0.000841  -0.001769   0.001311
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     7
+ neb: final energy  -595.26655677183328     
+ neb: running bead                     8
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.60330990    0.80500177   -1.25525361     2.000
+     2    2.33846494   11.10989919    5.74448256     1.720
+     3    0.49200077    4.16625231    1.19575257     1.300
+     4    0.71029066    1.02822348   -2.82488405     1.300
+     5   -3.66769388   -0.18256873   -3.34071333     1.300
+     6    2.39497600   -5.90776638    3.12547635     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     27,     0 )       0
+    2 (     32,     0 )       0
+    3 (     27,     0 )       0
+    4 (     14,     0 )       0
+    5 (     23,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      155
+ molecular surface =    161.496 angstrom**2
+ molecular volume  =     96.610 angstrom**3
+ G(cav/disp)       =      1.667 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     488.7s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     488.8s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.1682867414  2.11D-03  6.45D-04    488.8
+                 2     -595.1682877418  6.35D-05  3.32D-05    489.0
+                 3     -595.1682877450  1.71D-05  1.34D-05    489.3
+                 4     -595.1682877495  7.61D-06  4.41D-06    489.5
+                 5     -595.1682877573  3.33D-06  2.85D-06    489.8
+                 6     -595.1682877341  1.21D-06  9.47D-07    490.0
+                 7     -595.1682877349  5.95D-07  3.11D-07    490.2
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.1682877349
+ (electrostatic) solvation energy =       595.1682877349 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.168287734945
+      One-electron energy =   -918.393069650596
+      Two-electron energy =    278.305036588070
+ Nuclear repulsion energy =     38.820751073267
+             COSMO energy =      6.098994254314
+
+        Time for solution =      1.4s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9778
+    2  -25.7449
+    3  -11.3640
+    4  -10.3674
+    5   -7.8303
+    6   -7.8303
+    7   -7.8303
+    8   -1.1930
+    9   -0.9462
+   10   -0.8892
+   11   -0.5090
+   12   -0.3986
+   13   -0.3683
+   14   -0.3683
+   15   -0.3683
+   16   -0.3019
+   17   -0.3019
+   18   -0.3019
+   19   -0.0879
+   20    0.0378
+   21    0.0580
+   22    0.3025
+   23    0.7296
+   24    0.8596
+   25    0.8666
+   26    0.8668
+   27    0.9034
+   28    0.9490
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.192986D+00
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.461844D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 8.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.565237  6 Cl s                 30      0.554647  6 Cl s          
+    26     -0.465345  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.892389D-01
+              MO Center= -6.5D-02,  4.8D-01, -1.0D+00, r^2= 8.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.602536  1 C  s                  2      0.240312  1 C  s          
+    21      0.227695  4 H  s                  1     -0.205241  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.089672D-01
+              MO Center= -4.7D-01,  4.6D-01, -6.2D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.455590  1 C  s                  5      0.296070  1 C  pz         
+     3     -0.277306  1 C  px                 9      0.245707  1 C  pz         
+     7     -0.239455  1 C  px                21     -0.218368  4 H  s          
+    22     -0.201415  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-3.985976D-01
+              MO Center= -6.5D-01,  6.0D-01, -7.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.333454  5 H  s                  9     -0.279306  1 C  pz         
+    20     -0.259658  3 H  s                  7     -0.243453  1 C  px         
+     5     -0.211137  1 C  pz                 8     -0.210367  1 C  py         
+     3     -0.179450  1 C  px                23      0.166712  5 H  s          
+     4     -0.152441  1 C  py         
+
+ Vector   13  Occ=2.000000D+00  E=-3.683088D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.481267  6 Cl px                31      0.456361  6 Cl px         
+    37     -0.322810  6 Cl pz                33     -0.306135  6 Cl pz         
+    27     -0.218364  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-3.682985D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.426783  6 Cl pz                33      0.404660  6 Cl pz         
+    35      0.316075  6 Cl px                31      0.299697  6 Cl px         
+    36      0.239472  6 Cl py                32      0.227208  6 Cl py         
+    29     -0.193630  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-3.682783D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.527603  6 Cl py                32      0.499983  6 Cl py         
+    28     -0.239270  6 Cl py                37     -0.230391  6 Cl pz         
+    33     -0.218228  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.018767D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.495183  2 F  py                18      0.384730  2 F  pz         
+    13      0.382336  2 F  py                14      0.297054  2 F  pz         
+    16      0.179588  2 F  px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.018693D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.523709  2 F  pz                14      0.404368  2 F  pz         
+    17     -0.335774  2 F  py                13     -0.259258  2 F  py         
+    16     -0.196101  2 F  px                12     -0.151414  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.018691D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.595620  2 F  px                12      0.459892  2 F  px         
+    17     -0.259853  2 F  py                13     -0.200638  2 F  py         
+
+ Vector   19  Occ=0.000000D+00  E=-8.786021D-02
+              MO Center= -3.6D-01,  1.3D+00, -1.3D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.597398  3 H  s                 24      0.395014  5 H  s          
+     6     -0.329296  1 C  s                 19      0.251754  3 H  s          
+
+ Vector   20  Occ=0.000000D+00  E= 3.777537D-02
+              MO Center= -2.5D-01,  6.1D-01, -5.2D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.654782  1 C  py                 4      0.397153  1 C  py         
+    20     -0.316884  3 H  s                  7     -0.199517  1 C  px         
+
+ Vector   21  Occ=0.000000D+00  E= 5.800503D-02
+              MO Center= -9.7D-01,  3.7D-01, -1.0D+00, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.661157  5 H  s                  7      0.456015  1 C  px         
+     9      0.364458  1 C  pz                 3      0.291887  1 C  px         
+    20     -0.289491  3 H  s                  5      0.226313  1 C  pz         
+    23      0.194795  5 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 3.025193D-01
+              MO Center=  3.8D-01,  5.4D-01, -1.5D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.956833  4 H  s                  6     -1.269394  1 C  s          
+     9      0.812792  1 C  pz                 7     -0.681431  1 C  px         
+     5      0.212287  1 C  pz                 3     -0.191387  1 C  px         
+
+ Vector   23  Occ=0.000000D+00  E= 7.296445D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.858457  6 Cl s                 34     -1.713908  6 Cl s          
+    26     -0.443694  6 Cl s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.595767D-01
+              MO Center=  1.1D+00, -2.8D+00,  1.5D+00, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.932436  6 Cl py                36     -0.862960  6 Cl py         
+    33     -0.579711  6 Cl pz                37      0.536505  6 Cl pz         
+    31     -0.446137  6 Cl px                35      0.412905  6 Cl px         
+    28     -0.270923  6 Cl py                 4     -0.257717  1 C  py         
+     9     -0.208967  1 C  pz                 8      0.207177  1 C  py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.665947D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.942929  6 Cl px                35     -0.875948  6 Cl px         
+    33     -0.811258  6 Cl pz                37      0.753627  6 Cl pz         
+    27     -0.273648  6 Cl px                29      0.235436  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.668026D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.769248  6 Cl py                33      0.726892  6 Cl pz         
+    36     -0.714678  6 Cl py                37     -0.675325  6 Cl pz         
+    31      0.662116  6 Cl px                35     -0.615144  6 Cl px         
+    28     -0.223237  6 Cl py                29     -0.210945  6 Cl pz         
+    27     -0.192147  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.033942D-01
+              MO Center= -3.7D-01,  3.3D-01, -5.1D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     -0.984052  1 C  pz                 7      0.927095  1 C  px         
+    21     -0.594119  4 H  s                  3     -0.589807  1 C  px         
+     5      0.578733  1 C  pz                 6      0.399410  1 C  s          
+    22     -0.271127  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.489935D-01
+              MO Center= -1.6D-01,  8.3D-02, -4.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.899413  1 C  py                 8     -0.776605  1 C  py         
+     3     -0.447371  1 C  px                 7      0.430200  1 C  px         
+     5     -0.307277  1 C  pz                32      0.275891  6 Cl py         
+    36     -0.266450  6 Cl py                 9      0.250654  1 C  pz         
+    33     -0.189763  6 Cl pz                37      0.183249  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   1.71692986 y =   0.27820637 z =   2.87514755
+
+ moments of inertia (a.u.)
+ ------------------
+        4024.326993793346          36.497712475767        -196.407259157892
+          36.497712475767         557.628226211771        -502.202190519098
+        -196.407259157892        -502.202190519098        3706.244064498425
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.18   1.99  0.45  1.03  1.37  1.33
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.43   0.11  0.32
+    4 H    1     0.70   0.48  0.22
+    5 H    1     0.70   0.18  0.51
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -5.105581      0.000000     55.675515
+     1   0 1 0     -2.803329      0.000000      9.398982
+     1   0 0 1     -9.985310      0.000000     92.332075
+
+     2   2 0 0    -28.584069      0.000000    163.108688
+     2   1 1 0    -10.271044      0.000000     -6.175560
+     2   1 0 1    -16.913193      0.000000    263.530312
+     2   0 2 0   -168.744597      0.000000   1726.534101
+     2   0 1 1    -43.104239      0.000000    257.111887
+     2   0 0 2    -57.834460      0.000000    493.082090
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.603310   0.805002  -1.255254    0.054940  -0.045126   0.025814
+   2 F       2.338465  11.109899   5.744483    0.000027   0.000061   0.000067
+   3 H       0.492001   4.166252   1.195753    0.014000   0.049211   0.024597
+   4 H       0.710291   1.028223  -2.824884   -0.007136   0.009404  -0.001361
+   5 H      -3.667694  -0.182569  -3.340713   -0.061860  -0.013253  -0.049435
+   6 Cl      2.394976  -5.907766   3.125476    0.000029  -0.000296   0.000318
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     8
+ neb: final energy  -595.16828773494512     
+ neb: running bead                     9
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.58171016    0.75787053   -1.26865955     2.000
+     2    2.69883883   12.55100000    6.47734721     1.720
+     3    0.62149705    4.69075699    1.47047609     1.300
+     4    0.65238092    1.06683165   -2.93287131     1.300
+     5   -3.99397624   -0.34677306   -3.85788387     1.300
+     6    2.63145179   -6.82373008    3.47595865     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     29,     0 )       0
+    4 (     15,     0 )       0
+    5 (     27,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      161
+ molecular surface =    168.088 angstrom**2
+ molecular volume  =    100.136 angstrom**3
+ G(cav/disp)       =      1.700 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     490.5s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     490.5s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.0971809892  1.48D-03  6.39D-04    490.5
+                 2     -595.0971814209  7.85D-05  6.20D-05    490.8
+                 3     -595.0971814271  4.57D-05  4.22D-05    491.2
+                 4     -595.0971814321  3.17D-05  2.22D-05    491.5
+                 5     -595.0971814306  1.19D-05  1.07D-05    491.8
+                 6     -595.0971814330  9.17D-06  6.63D-06    492.1
+                 7     -595.0971814344  4.52D-06  3.58D-06    492.3
+                 8     -595.0971814184  3.71D-06  2.08D-06    492.5
+                 9     -595.0971814258  2.00D-06  1.50D-06    492.7
+                10     -595.0971814319  8.43D-07  6.42D-07    492.9
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.0971814319
+ (electrostatic) solvation energy =       595.0971814319 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.097181431890
+      One-electron energy =   -910.232250665196
+      Two-electron energy =    274.306016840311
+ Nuclear repulsion energy =     34.753773212140
+             COSMO energy =      6.075279180856
+
+        Time for solution =      2.4s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9778
+    2  -25.7453
+    3  -11.3554
+    4  -10.3674
+    5   -7.8303
+    6   -7.8303
+    7   -7.8303
+    8   -1.1934
+    9   -0.9463
+   10   -0.8782
+   11   -0.4984
+   12   -0.3684
+   13   -0.3684
+   14   -0.3684
+   15   -0.3449
+   16   -0.3023
+   17   -0.3023
+   18   -0.3023
+   19   -0.1104
+   20    0.0197
+   21    0.0378
+   22    0.2966
+   23    0.7300
+   24    0.8658
+   25    0.8667
+   26    0.8667
+   27    0.9175
+   28    0.9228
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.193406D+00
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.462668D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 8.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.565312  6 Cl s                 30      0.554587  6 Cl s          
+    26     -0.465337  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.782213D-01
+              MO Center= -5.8D-02,  4.7D-01, -1.0D+00, r^2= 8.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.599276  1 C  s                  2      0.246156  1 C  s          
+    21      0.227407  4 H  s                  1     -0.205743  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-4.984020D-01
+              MO Center= -3.9D-01,  4.2D-01, -5.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.500876  1 C  s                  5      0.341155  1 C  pz         
+     9      0.290159  1 C  pz                 3     -0.236831  1 C  px         
+    21     -0.217661  4 H  s                 22     -0.213872  4 H  s          
+     7     -0.198502  1 C  px         
+
+ Vector   12  Occ=2.000000D+00  E=-3.684242D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.493952  6 Cl py                32      0.468156  6 Cl py         
+    37     -0.298602  6 Cl pz                33     -0.283007  6 Cl pz         
+    28     -0.224033  6 Cl py         
+
+ Vector   13  Occ=2.000000D+00  E=-3.684060D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.402216  6 Cl px                37     -0.386434  6 Cl pz         
+    31      0.381284  6 Cl px                33     -0.366329  6 Cl pz         
+    27     -0.182453  6 Cl px                29      0.175296  6 Cl pz         
+    36     -0.168553  6 Cl py                32     -0.159777  6 Cl py         
+
+ Vector   14  Occ=2.000000D+00  E=-3.684038D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.413956  6 Cl px                31      0.392419  6 Cl px         
+    37      0.317857  6 Cl pz                33      0.301317  6 Cl pz         
+    36      0.259077  6 Cl py                32      0.245606  6 Cl py         
+    27     -0.187781  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.449030D-01
+              MO Center= -1.1D+00,  3.2D-01, -1.2D+00, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.486949  5 H  s                  7     -0.268221  1 C  px         
+     9     -0.251165  1 C  pz                20     -0.192330  3 H  s          
+    23      0.190475  5 H  s                  3     -0.187431  1 C  px         
+     5     -0.176100  1 C  pz                 8     -0.169442  1 C  py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.022982D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.514865  2 F  py                13      0.397533  2 F  py         
+    18      0.368896  2 F  pz                14      0.284829  2 F  pz         
+    16      0.155904  2 F  px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.022898D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.485562  2 F  pz                14      0.374913  2 F  pz         
+    16     -0.365217  2 F  px                12     -0.281992  2 F  px         
+    17     -0.237312  2 F  py                13     -0.183233  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.022897D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.517477  2 F  px                12      0.399555  2 F  px         
+    17     -0.322602  2 F  py                13     -0.249088  2 F  py         
+    18      0.231555  2 F  pz                14      0.178789  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-1.104226D-01
+              MO Center= -8.6D-02,  1.9D+00,  2.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.657992  3 H  s                 24      0.320215  5 H  s          
+    19      0.304723  3 H  s                  6     -0.175964  1 C  s          
+
+ Vector   20  Occ=0.000000D+00  E= 1.969058D-02
+              MO Center= -9.0D-01,  3.8D-01, -1.0D+00, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.551907  5 H  s                  7      0.371354  1 C  px         
+     9      0.303538  1 C  pz                 8      0.292339  1 C  py         
+    20     -0.261952  3 H  s                  3      0.258717  1 C  px         
+     5      0.206309  1 C  pz                 4      0.198285  1 C  py         
+    23      0.173620  5 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.776979D-02
+              MO Center= -3.3D-01,  4.3D-01, -6.7D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.603517  1 C  py                 4      0.361543  1 C  py         
+     7     -0.331963  1 C  px                 3     -0.204420  1 C  px         
+
+ Vector   22  Occ=0.000000D+00  E= 2.965802D-01
+              MO Center=  3.3D-01,  5.6D-01, -1.5D+00, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.895517  4 H  s                  6     -1.213195  1 C  s          
+     9      0.823979  1 C  pz                 7     -0.615823  1 C  px         
+     5      0.230565  1 C  pz                 3     -0.179563  1 C  px         
+     8     -0.159776  1 C  py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.299758D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.861675  6 Cl s                 34     -1.716973  6 Cl s          
+    26     -0.444432  6 Cl s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.657989D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.993377  6 Cl py                36     -0.922436  6 Cl py         
+    33     -0.599809  6 Cl pz                37      0.556974  6 Cl pz         
+    31     -0.437880  6 Cl px                35      0.406611  6 Cl px         
+    28     -0.288327  6 Cl py                29      0.174094  6 Cl pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.667018D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.914679  6 Cl px                35     -0.849734  6 Cl px         
+    33     -0.843323  6 Cl pz                37      0.783443  6 Cl pz         
+    27     -0.265448  6 Cl px                29      0.244740  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.667148D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.740327  6 Cl py                31      0.726436  6 Cl px         
+    33      0.695276  6 Cl pz                36     -0.687765  6 Cl py         
+    35     -0.674861  6 Cl px                37     -0.645914  6 Cl pz         
+    28     -0.214849  6 Cl py                27     -0.210817  6 Cl px         
+    29     -0.201775  6 Cl pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.175326D-01
+              MO Center= -4.3D-01,  3.8D-01, -4.8D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.073303  1 C  pz                 7     -0.804048  1 C  px         
+     5     -0.695852  1 C  pz                21      0.540294  4 H  s          
+     3      0.525031  1 C  px                 6     -0.339091  1 C  s          
+    22      0.270240  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.228310D-01
+              MO Center= -7.7D-02,  1.1D+00, -2.2D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.846766  1 C  py                 8     -0.713186  1 C  py         
+    19      0.682454  3 H  s                 20     -0.470896  3 H  s          
+     5      0.207273  1 C  pz                 7     -0.203705  1 C  px         
+    21      0.187622  4 H  s          
+
+
+ center of mass
+ --------------
+ x =   1.93606543 y =   0.20841246 z =   3.24715656
+
+ moments of inertia (a.u.)
+ ------------------
+        5185.699600795124          12.469276393760        -241.623716990148
+          12.469276393760         680.199664102544        -662.009609016937
+        -241.623716990148        -662.009609016937        4791.253072291052
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.11   1.99  0.48  0.98  1.41  1.25
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.20   0.05  0.15
+    4 H    1     0.72   0.48  0.24
+    5 H    1     0.97   0.22  0.75
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -4.627376      0.000000     62.813871
+     1   0 1 0     -1.843471      0.000000      6.913627
+     1   0 0 1     -9.895339      0.000000    104.455186
+
+     2   2 0 0    -34.749549      0.000000    202.064760
+     2   1 1 0    -13.474288      0.000000      1.951860
+     2   1 0 1    -25.121373      0.000000    331.664542
+     2   0 2 0   -206.966287      0.000000   2236.032163
+     2   0 1 1    -52.875489      0.000000    327.789300
+     2   0 0 2    -70.826847      0.000000    618.307432
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.581710   0.757871  -1.268660    0.045704  -0.009343   0.039620
+   2 F       2.698839  12.551000   6.477347    0.000025   0.000067   0.000062
+   3 H       0.621497   4.690757   1.470476    0.003824   0.016904   0.007808
+   4 H       0.652381   1.066832  -2.932871    0.002429   0.005562  -0.006448
+   5 H      -3.993976  -0.346773  -3.857884   -0.052000  -0.013090  -0.041119
+   6 Cl      2.631452  -6.823730   3.475959    0.000018  -0.000099   0.000077
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     9
+ neb: final energy  -595.09718143189014     
+ neb: sum0a,sum0b,sum0,sum0_old=  0.20884579607414477       0.58275376558326442       0.58275376558326442       0.20884579607414477                         1 F   2.5000000000000005E-002
+ neb: |<s|s>|,<g|s>=   4.5699649459721763E-002  0.20884579607414477     
+ neb: s=g and itm reset to 0
+ neb: sum,sum0,sum0_old=  0.20884579607414477       0.58275376558326442       0.20884579607414477     
+ neb: |<s|s>|,<g|s>=   4.5699649459721763E-002  0.20884579607414477     
+ neb: taking fixed point step, running internal beads
+ neb: running bead                     2
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.47752714    1.02088906   -0.72605115     2.000
+     2   -0.01112279    4.41527116    1.56380111     1.720
+     3    0.25559977    2.12888996    0.57809076     1.300
+     4    0.50317481    0.98739783   -2.34939413     1.300
+     5   -2.27242056    0.77943801   -0.26109702     1.300
+     6    0.66921610   -1.53852575    0.74157684     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     24,     0 )       0
+    3 (      5,     0 )       0
+    4 (     14,     0 )       0
+    5 (     13,     0 )       0
+    6 (     24,     0 )       0
+ number of -cosmo- surface points =       98
+ molecular surface =     90.209 angstrom**2
+ molecular volume  =     55.842 angstrom**3
+ G(cav/disp)       =      1.311 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     493.5s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     493.5s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5285893887  8.80D-03  2.16D-03    493.5
+                 2     -595.5285926296  1.48D-04  1.12D-04    493.7
+                 3     -595.5285926354  2.48D-05  1.93D-05    493.9
+                 4     -595.5285926357  4.23D-06  3.27D-06    494.1
+                 5     -595.5285926312  7.24D-07  5.51D-07    494.2
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5285926312
+ (electrostatic) solvation energy =       595.5285926312 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.528592631213
+      One-electron energy =  -1043.936457380705
+      Two-electron energy =    339.833024638460
+ Nuclear repulsion energy =    101.647467268684
+             COSMO energy =      6.927372842349
+
+        Time for solution =      0.7s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0520
+    2  -25.8304
+    3  -11.1084
+    4  -10.4536
+    5   -7.9180
+    6   -7.9130
+    7   -7.9129
+    8   -1.2809
+    9   -1.1569
+   10   -0.8701
+   11   -0.6528
+   12   -0.6171
+   13   -0.5004
+   14   -0.4244
+   15   -0.4152
+   16   -0.3708
+   17   -0.3680
+   18   -0.2903
+   19    0.2856
+   20    0.3337
+   21    0.3847
+   22    0.5071
+   23    0.7642
+   24    0.8286
+   25    0.8356
+   26    0.8904
+   27    0.9410
+   28    1.0239
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.280921D+00
+              MO Center= -2.4D-03,  2.2D+00,  7.8D-01, r^2= 5.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.792732  2 F  s                 10     -0.245683  2 F  s          
+    11      0.224742  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.156934D+00
+              MO Center=  1.2D-01, -2.2D-01,  1.3D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.459358  6 Cl s                  6      0.414998  1 C  s          
+    26     -0.365840  6 Cl s                 34      0.301485  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.700705D-01
+              MO Center= -5.6D-03,  3.6D-02, -2.3D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.573907  1 C  s                 34     -0.458225  6 Cl s          
+    30     -0.357624  6 Cl s                 26      0.291054  6 Cl s          
+     1     -0.169942  1 C  s                  2      0.159812  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.527728D-01
+              MO Center= -1.9D-01,  3.8D-01, -4.5D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.269018  1 C  px                 5     -0.249454  1 C  pz         
+    21      0.226588  4 H  s                  7      0.223844  1 C  px         
+     9     -0.213640  1 C  pz                23     -0.187624  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-6.171263D-01
+              MO Center= -1.5D-01,  6.3D-01, -1.7D-02, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      0.207185  3 H  s                  5      0.205517  1 C  pz         
+     3      0.203001  1 C  px                 4      0.184892  1 C  py         
+     7      0.175024  1 C  px                 9      0.175564  1 C  pz         
+     8      0.155631  1 C  py                17     -0.153912  2 F  py         
+    15     -0.152177  2 F  s          
+
+ Vector   13  Occ=2.000000D+00  E=-5.004259D-01
+              MO Center=  1.2D-01, -1.7D-01,  1.6D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.408961  6 Cl py                36      0.261551  6 Cl py         
+    33     -0.214806  6 Cl pz                34     -0.215844  6 Cl s          
+     4     -0.210327  1 C  py                 8     -0.191379  1 C  py         
+    28     -0.190128  6 Cl py                31     -0.154482  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-4.243898D-01
+              MO Center=  2.6D-01, -1.6D-01,  4.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.445925  6 Cl pz                37      0.410980  6 Cl pz         
+    32      0.250238  6 Cl py                36      0.246989  6 Cl py         
+    17      0.214110  2 F  py                29     -0.206287  6 Cl pz         
+    13      0.180012  2 F  py         
+
+ Vector   15  Occ=2.000000D+00  E=-4.151887D-01
+              MO Center=  2.5D-01, -6.0D-01,  3.1D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.512830  6 Cl px                35      0.486977  6 Cl px         
+    27     -0.237075  6 Cl px                33     -0.232960  6 Cl pz         
+    37     -0.224126  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.707594D-01
+              MO Center= -6.0D-03,  2.3D+00,  8.1D-01, r^2= 5.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18     -0.427087  2 F  pz                16      0.391480  2 F  px         
+    14     -0.338535  2 F  pz                12      0.310842  2 F  px         
+    17      0.268531  2 F  py                13      0.213794  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.679899D-01
+              MO Center= -1.8D-03,  2.3D+00,  8.0D-01, r^2= 6.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.490718  2 F  px                12      0.392834  2 F  px         
+    18      0.349826  2 F  pz                20      0.276822  3 H  s          
+    14      0.273599  2 F  pz                 6     -0.168992  1 C  s          
+    17     -0.159853  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-2.902557D-01
+              MO Center=  3.2D-03,  1.4D+00,  4.6D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.447244  2 F  py                 6      0.360230  1 C  s          
+    13      0.350045  2 F  py                18      0.271392  2 F  pz         
+    36     -0.247058  6 Cl py                 9      0.244873  1 C  pz         
+    32     -0.224968  6 Cl py                 4      0.218802  1 C  py         
+     8      0.213980  1 C  py                14      0.212252  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 2.856332D-01
+              MO Center= -3.2D-02, -6.7D-02, -8.2D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.821014  1 C  s                 34     -1.071476  6 Cl s          
+     8     -1.043798  1 C  py                36     -0.973832  6 Cl py         
+    37      0.606108  6 Cl pz                24     -0.505499  5 H  s          
+    35      0.461737  6 Cl px                22     -0.416577  4 H  s          
+     9      0.392029  1 C  pz                 4     -0.283370  1 C  py         
+
+ Vector   20  Occ=0.000000D+00  E= 3.336751D-01
+              MO Center= -4.1D-01,  4.6D-01, -6.1D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.791886  1 C  s                 24     -1.346756  5 H  s          
+    22     -1.301375  4 H  s                  9     -0.612627  1 C  pz         
+     7     -0.501600  1 C  px                 8      0.260730  1 C  py         
+    30      0.258291  6 Cl s                 36      0.259365  6 Cl py         
+    20     -0.172867  3 H  s                  5     -0.150183  1 C  pz         
+
+ Vector   21  Occ=0.000000D+00  E= 3.846701D-01
+              MO Center= -4.9D-01,  4.0D-01, -8.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.970712  4 H  s                 24     -1.934111  5 H  s          
+     7     -1.486476  1 C  px                 9      1.204714  1 C  pz         
+     3     -0.207499  1 C  px                20     -0.184209  3 H  s          
+     5      0.160285  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 5.071197D-01
+              MO Center=  1.9D-01,  7.7D-01,  2.9D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.706750  3 H  s                  6     -1.620478  1 C  s          
+     9     -1.202914  1 C  pz                 8     -0.828618  1 C  py         
+     7     -0.779755  1 C  px                34      0.592787  6 Cl s          
+    15     -0.554652  2 F  s                 30     -0.499156  6 Cl s          
+    24     -0.407437  5 H  s                 17      0.333620  2 F  py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.641929D-01
+              MO Center=  4.7D-01, -1.2D+00,  4.8D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -1.468658  6 Cl s                 30      1.367255  6 Cl s          
+    32     -0.750856  6 Cl py                36      0.560520  6 Cl py         
+    20      0.423916  3 H  s                  8     -0.398613  1 C  py         
+     6     -0.367504  1 C  s                 26     -0.304678  6 Cl s          
+    31      0.232692  6 Cl px                33      0.223157  6 Cl pz         
+
+ Vector   24  Occ=0.000000D+00  E= 8.286134D-01
+              MO Center=  2.6D-01, -8.3D-01,  2.5D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -1.014641  6 Cl pz                33      0.963506  6 Cl pz         
+    35     -0.675679  6 Cl px                31      0.632623  6 Cl px         
+    34      0.441074  6 Cl s                 32      0.318329  6 Cl py         
+    29     -0.273668  6 Cl pz                30     -0.258894  6 Cl s          
+     6     -0.222640  1 C  s                  9     -0.209527  1 C  pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.356242D-01
+              MO Center=  3.8D-01, -8.4D-01,  4.1D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35     -1.023562  6 Cl px                31      1.006723  6 Cl px         
+    37      0.734869  6 Cl pz                33     -0.707337  6 Cl pz         
+    27     -0.285964  6 Cl px                24     -0.252495  5 H  s          
+    22      0.245730  4 H  s                 29      0.200520  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.904450D-01
+              MO Center= -3.0D-01,  6.4D-02, -3.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.429674  6 Cl s                 30     -1.048248  6 Cl s          
+    36      0.806068  6 Cl py                 8      0.674515  1 C  py         
+    20     -0.559967  3 H  s                 37     -0.545206  6 Cl pz         
+     9      0.541996  1 C  pz                35     -0.532663  6 Cl px         
+     7      0.517131  1 C  px                32     -0.475618  6 Cl py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.410091D-01
+              MO Center=  3.0D-01,  2.1D-01,  2.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -1.521875  6 Cl s                 20      1.437190  3 H  s          
+    36     -1.346304  6 Cl py                30      0.972473  6 Cl s          
+     7      0.749610  1 C  px                32      0.726619  6 Cl py         
+     3     -0.395801  1 C  px                15     -0.377310  2 F  s          
+    19     -0.336968  3 H  s                 24      0.270890  5 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.023921D+00
+              MO Center= -3.7D-02,  6.8D-01, -3.7D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.214395  1 C  pz                 7     -1.002029  1 C  px         
+     8     -0.934501  1 C  py                34     -0.699709  6 Cl s          
+     4      0.581498  1 C  py                 5     -0.580702  1 C  pz         
+    21      0.574218  4 H  s                 22      0.529714  4 H  s          
+    36     -0.493870  6 Cl py                24     -0.449404  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.23096708 y =   0.67051752 z =   0.65053513
+
+ moments of inertia (a.u.)
+ ------------------
+         489.579557673879          54.207551945857         -10.373692829189
+          54.207551945857          69.032777416005         -50.988524440143
+         -10.373692829189         -50.988524440143         461.035757820919
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.98   1.99  0.38  1.74  1.26  1.61
+    2 F    9     9.80   1.98  0.42  2.48  1.56  3.35
+    3 H    1     0.54   0.46  0.08
+    4 H    1     0.76   0.50  0.25
+    5 H    1     0.75   0.51  0.23
+    6 Cl  17    17.18   2.00  1.96  5.91  1.10  3.07  0.87  2.27
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.353721      0.000000      6.897760
+     1   0 1 0     -2.560879      0.000000     23.603563
+     1   0 0 1     -1.622002      0.000000     20.292309
+
+     2   2 0 0    -19.375481      0.000000     14.465171
+     2   1 1 0      0.685411      0.000000    -21.600543
+     2   1 0 1     -0.798704      0.000000      9.919314
+     2   0 2 0    -36.930373      0.000000    228.059558
+     2   0 1 1     -4.957042      0.000000     37.005647
+     2   0 0 2    -21.757069      0.000000     40.443096
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.477527   1.020889  -0.726051   -0.003174   0.026942   0.044079
+   2 F      -0.011123   4.415271   1.563801   -0.005160  -0.075505  -0.049724
+   3 H       0.255600   2.128890   0.578091   -0.015860  -0.091908  -0.020127
+   4 H       0.503175   0.987398  -2.349394    0.001016  -0.016930   0.073890
+   5 H      -2.272421   0.779438  -0.261097    0.089900  -0.017095   0.024048
+   6 Cl      0.669216  -1.538526   0.741577   -0.066722   0.174496  -0.072166
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     2
+ neb: final energy  -595.52859263121309     
+ neb: running bead                     3
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.59928415    1.01614726   -1.16223096     2.000
+     2    0.48159039    4.75969311    2.77419655     1.720
+     3   -0.16652947    2.64992159   -0.09799204     1.300
+     4    0.81890567    0.93672588   -2.55314893     1.300
+     5   -2.29240857    0.69987753   -0.15682886     1.300
+     6    0.77340902   -1.83599972    1.22793146     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     22,     0 )       0
+    2 (     28,     0 )       0
+    3 (      8,     0 )       0
+    4 (     12,     0 )       0
+    5 (     13,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      109
+ molecular surface =    105.730 angstrom**2
+ molecular volume  =     65.216 angstrom**3
+ G(cav/disp)       =      1.389 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     494.4s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     494.4s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5893390014  2.62D-03  6.41D-04    494.4
+                 2     -595.5893395607  3.67D-05  1.92D-05    494.6
+                 3     -595.5893395591  5.98D-06  4.70D-06    494.8
+                 4     -595.5893395647  1.38D-06  1.13D-06    495.0
+                 5     -595.5893395618  3.28D-07  2.63D-07    495.1
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5893395618
+ (electrostatic) solvation energy =       595.5893395618 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.589339561768
+      One-electron energy =  -1010.060132765729
+      Two-electron energy =    322.958598672470
+ Nuclear repulsion energy =     84.629671965522
+             COSMO energy =      6.882522565969
+
+        Time for solution =      0.7s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0593
+    2  -25.8081
+    3  -11.2334
+    4  -10.4506
+    5   -7.9142
+    6   -7.9116
+    7   -7.9115
+    8   -1.2349
+    9   -1.0661
+   10   -0.9319
+   11   -0.6825
+   12   -0.5598
+   13   -0.4459
+   14   -0.4261
+   15   -0.4170
+   16   -0.3454
+   17   -0.3449
+   18   -0.3283
+   19    0.1222
+   20    0.2545
+   21    0.3811
+   22    0.4257
+   23    0.7299
+   24    0.8095
+   25    0.8403
+   26    0.8793
+   27    0.9270
+   28    1.0488
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.234867D+00
+              MO Center=  2.5D-01,  2.5D+00,  1.5D+00, r^2= 3.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.828525  2 F  s                 10     -0.253189  2 F  s          
+    11      0.229352  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.066133D+00
+              MO Center=  1.6D-01, -4.4D-01,  2.6D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.472819  6 Cl s                 34      0.397312  6 Cl s          
+    26     -0.379816  6 Cl s                  6      0.358158  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.318965D-01
+              MO Center= -6.2D-02,  1.4D-01, -1.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.540992  1 C  s                 34     -0.365811  6 Cl s          
+    30     -0.330168  6 Cl s                 26      0.274801  6 Cl s          
+     2      0.182684  1 C  s                  1     -0.176234  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.825384D-01
+              MO Center= -2.6D-01,  4.7D-01, -6.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.309217  1 C  px                 7      0.277591  1 C  px         
+     5     -0.254363  1 C  pz                21      0.235199  4 H  s          
+     9     -0.230845  1 C  pz                23     -0.203506  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.598414D-01
+              MO Center= -2.1D-01,  5.5D-01, -2.9D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.316328  1 C  py                 8      0.273656  1 C  py         
+    19      0.237069  3 H  s                 20      0.178251  3 H  s          
+     5      0.172679  1 C  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-4.458554D-01
+              MO Center=  2.3D-01, -6.6D-01,  3.7D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.465876  6 Cl py                36      0.416278  6 Cl py         
+    28     -0.220161  6 Cl py                33     -0.207257  6 Cl pz         
+    37     -0.176646  6 Cl pz                 9      0.163352  1 C  pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.261252D-01
+              MO Center=  4.0D-01, -9.3D-01,  6.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.394890  6 Cl pz                31      0.389625  6 Cl px         
+    37     -0.370749  6 Cl pz                35      0.368328  6 Cl px         
+    29      0.184171  6 Cl pz                32     -0.183700  6 Cl py         
+    27     -0.181789  6 Cl px                36     -0.174662  6 Cl py         
+
+ Vector   15  Occ=2.000000D+00  E=-4.169896D-01
+              MO Center=  3.1D-01, -7.1D-01,  5.3D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.415096  6 Cl px                35      0.392159  6 Cl px         
+    33      0.306893  6 Cl pz                37      0.285751  6 Cl pz         
+    32      0.204133  6 Cl py                27     -0.193535  6 Cl px         
+    36      0.194341  6 Cl py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.454010D-01
+              MO Center=  2.5D-01,  2.5D+00,  1.5D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.618913  2 F  px                12      0.490169  2 F  px         
+    18     -0.168994  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.448886D-01
+              MO Center=  2.6D-01,  2.5D+00,  1.5D+00, r^2= 4.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.534816  2 F  py                13      0.423220  2 F  py         
+    18     -0.326518  2 F  pz                14     -0.259240  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.283461D-01
+              MO Center=  2.1D-01,  2.3D+00,  1.3D+00, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.487608  2 F  pz                14      0.394275  2 F  pz         
+    17      0.327598  2 F  py                20     -0.322801  3 H  s          
+     6      0.283440  1 C  s                 13      0.266183  2 F  py         
+     8      0.208991  1 C  py         
+
+ Vector   19  Occ=0.000000D+00  E= 1.222121D-01
+              MO Center= -1.5D-01,  1.9D-01, -3.1D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.562991  1 C  pz                 8     -0.510103  1 C  py         
+    36     -0.450134  6 Cl py                 7      0.408239  1 C  px         
+    37      0.363303  6 Cl pz                 6      0.320256  1 C  s          
+    34     -0.313021  6 Cl s                  4     -0.240365  1 C  py         
+     5      0.235893  1 C  pz                32     -0.219842  6 Cl py         
+
+ Vector   20  Occ=0.000000D+00  E= 2.544947D-01
+              MO Center= -4.2D-01,  3.9D-01, -6.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.739146  1 C  s                 24     -1.187111  5 H  s          
+    22     -1.119574  4 H  s                  8     -0.330669  1 C  py         
+     9     -0.171970  1 C  pz                 7     -0.154017  1 C  px         
+
+ Vector   21  Occ=0.000000D+00  E= 3.810709D-01
+              MO Center= -3.7D-01,  3.6D-01, -8.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      2.006053  4 H  s                 24     -1.932898  5 H  s          
+     7     -1.488269  1 C  px                 9      1.170653  1 C  pz         
+     3     -0.250527  1 C  px                 5      0.182830  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 4.257460D-01
+              MO Center= -1.1D-01,  1.3D+00, -1.1D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.047831  3 H  s                  6     -1.462971  1 C  s          
+     8     -0.953877  1 C  py                 9     -0.640492  1 C  pz         
+     7     -0.271293  1 C  px                15     -0.225547  2 F  s          
+    18      0.225147  2 F  pz                30     -0.224328  6 Cl s          
+     4     -0.218866  1 C  py                34      0.176188  6 Cl s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.298863D-01
+              MO Center=  5.6D-01, -1.2D+00,  8.0D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.663003  6 Cl s                 34     -1.600015  6 Cl s          
+    32     -0.390935  6 Cl py                26     -0.382699  6 Cl s          
+    36      0.306255  6 Cl py                20      0.277520  3 H  s          
+    33      0.245920  6 Cl pz                31      0.209184  6 Cl px         
+     6     -0.206685  1 C  s                 37     -0.190286  6 Cl pz         
+
+ Vector   24  Occ=0.000000D+00  E= 8.094993D-01
+              MO Center=  2.5D-01, -6.1D-01,  3.9D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.762219  6 Cl pz                37     -0.696950  6 Cl pz         
+    32      0.643615  6 Cl py                36     -0.573908  6 Cl py         
+    31      0.424351  6 Cl px                35     -0.378449  6 Cl px         
+    19      0.248598  3 H  s                  5      0.232752  1 C  pz         
+     9     -0.227894  1 C  pz                 4      0.221996  1 C  py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.402617D-01
+              MO Center=  4.2D-01, -9.6D-01,  6.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.007664  6 Cl px                35     -0.979898  6 Cl px         
+    37      0.704431  6 Cl pz                33     -0.688087  6 Cl pz         
+    24     -0.330642  5 H  s                 27     -0.287613  6 Cl px         
+    22      0.202103  4 H  s                 29      0.196365  6 Cl pz         
+    36     -0.196363  6 Cl py                32      0.170475  6 Cl py         
+
+ Vector   26  Occ=0.000000D+00  E= 8.792873D-01
+              MO Center=  1.2D-01, -3.4D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.170205  6 Cl py                34      0.998624  6 Cl s          
+    32     -0.884639  6 Cl py                 9     -0.699965  1 C  pz         
+    30     -0.703100  6 Cl s                 35     -0.520974  6 Cl px         
+     8      0.504473  1 C  py                37     -0.451874  6 Cl pz         
+     5      0.430728  1 C  pz                31      0.385256  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.269856D-01
+              MO Center= -2.0D-01, -4.4D-02, -3.9D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.068734  1 C  py                37     -0.752624  6 Cl pz         
+    34      0.705864  6 Cl s                  4     -0.551832  1 C  py         
+    33      0.522171  6 Cl pz                35     -0.519183  6 Cl px         
+    30     -0.504984  6 Cl s                 19     -0.455560  3 H  s          
+     7      0.418097  1 C  px                22     -0.367045  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.048808D+00
+              MO Center= -3.2D-01,  4.9D-01, -5.5D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.754459  1 C  py                 4     -0.684973  1 C  py         
+     7     -0.593976  1 C  px                 3      0.530509  1 C  px         
+     6      0.519892  1 C  s                  5      0.451633  1 C  pz         
+    32      0.416181  6 Cl py                36     -0.372542  6 Cl py         
+    30      0.309861  6 Cl s                 33     -0.305562  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   0.39643583 y =   0.61946861 z =   1.14316719
+
+ moments of inertia (a.u.)
+ ------------------
+         674.245656918122          31.645318396461         -33.955676341011
+          31.645318396461         156.385997235446        -106.213575800441
+         -33.955676341011        -106.213575800441         567.440436996381
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.73   1.99  0.39  1.50  1.19  1.65
+    2 F    9     9.85   1.98  0.42  2.47  1.58  3.40
+    3 H    1     0.69   0.45  0.24
+    4 H    1     0.64   0.46  0.18
+    5 H    1     0.62   0.45  0.17
+    6 Cl  17    17.47   2.00  1.96  5.91  1.09  2.96  0.92  2.64
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -1.075129      0.000000     12.246530
+     1   0 1 0     -2.580812      0.000000     22.008651
+     1   0 0 1     -3.504874      0.000000     36.061248
+
+     2   2 0 0    -19.449660      0.000000     20.364434
+     2   1 1 0     -1.572947      0.000000     -8.442008
+     2   1 0 1     -2.661019      0.000000     30.633109
+     2   0 2 0    -41.118803      0.000000    275.782021
+     2   0 1 1    -11.181011      0.000000     70.665707
+     2   0 0 2    -26.677959      0.000000    109.555817
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.599284   1.016147  -1.162231   -0.031351  -0.014043  -0.071874
+   2 F       0.481590   4.759693   2.774197    0.001814   0.001467   0.007951
+   3 H      -0.166529   2.649922  -0.097992   -0.025147  -0.023334  -0.028594
+   4 H       0.818906   0.936726  -2.553149    0.021269   0.020958   0.041393
+   5 H      -2.292409   0.699878  -0.156829    0.046309   0.017661   0.051430
+   6 Cl      0.773409  -1.836000   1.227931   -0.012893  -0.002709  -0.000306
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     3
+ neb: final energy  -595.58933956176804     
+ neb: running bead                     4
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.58783882    1.00177604   -1.09614181     2.000
+     2    1.08454694    6.07417395    3.34403816     1.720
+     3   -0.26356774    2.74834832    0.09233075     1.300
+     4    0.76571742    0.96214128   -2.66789531     1.300
+     5   -2.63721047    0.67770382   -0.76737863     1.300
+     6    0.98413684   -2.63427602    1.48868409     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     23,     0 )       0
+    2 (     31,     0 )       0
+    3 (     15,     0 )       0
+    4 (     12,     0 )       0
+    5 (     16,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      125
+ molecular surface =    117.137 angstrom**2
+ molecular volume  =     71.459 angstrom**3
+ G(cav/disp)       =      1.446 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     495.3s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     495.3s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5805728230  2.61D-03  1.02D-03    495.3
+                 2     -595.5805733814  4.15D-05  2.32D-05    495.5
+                 3     -595.5805733812  6.39D-06  3.68D-06    495.7
+                 4     -595.5805733766  1.23D-06  9.45D-07    495.8
+                 5     -595.5805733870  2.90D-07  2.43D-07    495.9
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5805733870
+ (electrostatic) solvation energy =       595.5805733870 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.580573386991
+      One-electron energy =   -978.604993635635
+      Two-electron energy =    307.381723891297
+ Nuclear repulsion energy =     69.311206821600
+             COSMO energy =      6.331489535747
+
+        Time for solution =      0.7s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0509
+    2  -25.7713
+    3  -11.3146
+    4  -10.4387
+    5   -7.9019
+    6   -7.9004
+    7   -7.9004
+    8   -1.2085
+    9   -1.0163
+   10   -0.9565
+   11   -0.6693
+   12   -0.5889
+   13   -0.4220
+   14   -0.4159
+   15   -0.4151
+   16   -0.3188
+   17   -0.3187
+   18   -0.3125
+   19    0.0383
+   20    0.2505
+   21    0.3104
+   22    0.3383
+   23    0.7149
+   24    0.7935
+   25    0.8142
+   26    0.8761
+   27    0.9349
+   28    0.9991
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.208464D+00
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.840037  2 F  s                 10     -0.254252  2 F  s          
+    11      0.226371  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.016289D+00
+              MO Center=  3.0D-01, -8.7D-01,  4.3D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.498383  6 Cl s                 34      0.452107  6 Cl s          
+    26     -0.402795  6 Cl s                  6      0.309658  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.564762D-01
+              MO Center= -1.3D-01,  1.5D-01, -2.4D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.547958  1 C  s                 34     -0.299962  6 Cl s          
+    30     -0.287265  6 Cl s                 26      0.240467  6 Cl s          
+     2      0.202917  1 C  s                  1     -0.184266  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.693235D-01
+              MO Center= -3.2D-01,  5.0D-01, -7.4D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.346222  1 C  px                 7      0.283064  1 C  px         
+    21      0.238724  4 H  s                  5     -0.231021  1 C  pz         
+    23     -0.203483  5 H  s                  9     -0.187529  1 C  pz         
+
+ Vector   12  Occ=2.000000D+00  E=-5.889462D-01
+              MO Center= -3.4D-01,  7.2D-01, -4.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.295089  1 C  py                19      0.253589  3 H  s          
+     8      0.242944  1 C  py                 5      0.240914  1 C  pz         
+    20      0.199500  3 H  s                  9      0.194003  1 C  pz         
+     3      0.163921  1 C  px                23     -0.150771  5 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-4.220036D-01
+              MO Center=  3.9D-01, -1.1D+00,  5.7D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.442035  6 Cl py                36      0.428855  6 Cl py         
+    33     -0.217500  6 Cl pz                28     -0.210281  6 Cl py         
+    37     -0.210962  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.158962D-01
+              MO Center=  5.2D-01, -1.4D+00,  7.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.478053  6 Cl px                35      0.456634  6 Cl px         
+    33     -0.329829  6 Cl pz                37     -0.314786  6 Cl pz         
+    27     -0.223975  6 Cl px                29      0.154534  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.151003D-01
+              MO Center=  5.1D-01, -1.4D+00,  7.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.397613  6 Cl pz                37      0.380099  6 Cl pz         
+    32      0.303515  6 Cl py                31      0.291675  6 Cl px         
+    36      0.288320  6 Cl py                35      0.278892  6 Cl px         
+    29     -0.186499  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.187922D-01
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 4.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.618818  2 F  px                12      0.483513  2 F  px         
+    18     -0.150500  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.187245D-01
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.461035  2 F  py                18     -0.456510  2 F  pz         
+    13      0.360262  2 F  py                14     -0.356682  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.125232D-01
+              MO Center=  5.6D-01,  3.2D+00,  1.7D+00, r^2= 6.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.432235  2 F  py                18      0.429079  2 F  pz         
+    13      0.335752  2 F  py                14      0.333135  2 F  pz         
+    20     -0.239117  3 H  s                 16      0.192220  2 F  px         
+     6      0.176214  1 C  s          
+
+ Vector   19  Occ=0.000000D+00  E= 3.831105D-02
+              MO Center= -1.2D-01,  1.2D-01, -2.8D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.496707  1 C  py                 9     -0.416964  1 C  pz         
+     6     -0.323810  1 C  s                 36      0.305381  6 Cl py         
+     4      0.285003  1 C  py                 7     -0.269982  1 C  px         
+     5     -0.237494  1 C  pz                32      0.211149  6 Cl py         
+    37     -0.209937  6 Cl pz                 3     -0.153480  1 C  px         
+
+ Vector   20  Occ=0.000000D+00  E= 2.505020D-01
+              MO Center= -5.5D-01,  4.6D-01, -8.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.731943  1 C  s                 24     -1.211841  5 H  s          
+    22     -1.124211  4 H  s                  9     -0.394360  1 C  pz         
+     7     -0.274833  1 C  px                20     -0.204620  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.103880D-01
+              MO Center= -1.7D-01,  1.3D+00, -1.7D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.771340  3 H  s                  6     -0.945341  1 C  s          
+     8     -0.877699  1 C  py                 9     -0.534656  1 C  pz         
+     7     -0.378357  1 C  px                24     -0.302207  5 H  s          
+     4     -0.235981  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 3.383142D-01
+              MO Center= -4.3D-01,  4.4D-01, -1.0D+00, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.683988  4 H  s                 24     -1.526642  5 H  s          
+     7     -1.304385  1 C  px                 9      0.867170  1 C  pz         
+    20     -0.279908  3 H  s                  3     -0.273859  1 C  px         
+     5      0.179777  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.148653D-01
+              MO Center=  5.7D-01, -1.6D+00,  8.5D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.755479  6 Cl s                 34     -1.641837  6 Cl s          
+    26     -0.412271  6 Cl s                 32     -0.251797  6 Cl py         
+    36      0.218311  6 Cl py                 4     -0.169812  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 7.935240D-01
+              MO Center=  2.2D-01, -7.3D-01,  3.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.754090  6 Cl pz                37     -0.679407  6 Cl pz         
+    32      0.521221  6 Cl py                36     -0.461737  6 Cl py         
+     9     -0.406158  1 C  pz                31      0.372873  6 Cl px         
+     5      0.338544  1 C  pz                35     -0.335954  6 Cl px         
+     8     -0.321306  1 C  py                19      0.280975  3 H  s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.141501D-01
+              MO Center=  4.4D-01, -1.1D+00,  6.3D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.002778  6 Cl px                35     -0.920681  6 Cl px         
+    33     -0.568140  6 Cl pz                37      0.527421  6 Cl pz         
+     7     -0.476734  1 C  px                27     -0.290894  6 Cl px         
+     9      0.287580  1 C  pz                21      0.208753  4 H  s          
+    24     -0.194922  5 H  s                  3      0.190230  1 C  px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.761236D-01
+              MO Center=  1.9D-01, -7.4D-01,  2.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -1.076713  6 Cl py                32      1.017331  6 Cl py         
+     9      0.468463  1 C  pz                34     -0.403496  6 Cl s          
+    21      0.378594  4 H  s                 23      0.351594  5 H  s          
+    30      0.341710  6 Cl s                 28     -0.288023  6 Cl py         
+    35      0.265570  6 Cl px                 5     -0.249145  1 C  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.348785D-01
+              MO Center=  2.8D-02, -4.0D-01, -7.6D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -0.745243  6 Cl pz                 8      0.717422  1 C  py         
+    33      0.692131  6 Cl pz                 9      0.527510  1 C  pz         
+    35     -0.504609  6 Cl px                 5     -0.470892  1 C  pz         
+    31      0.465746  6 Cl px                 7      0.442577  1 C  px         
+    19     -0.409661  3 H  s                  3     -0.357272  1 C  px         
+
+ Vector   28  Occ=0.000000D+00  E= 9.990596D-01
+              MO Center= -2.3D-01,  5.2D-01, -5.4D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.933594  1 C  py                 4     -0.782337  1 C  py         
+     9     -0.657709  1 C  pz                 5      0.560365  1 C  pz         
+     7      0.438774  1 C  px                21     -0.337987  4 H  s          
+    32      0.329897  6 Cl py                 6      0.321047  1 C  s          
+    19     -0.296937  3 H  s                 24      0.257324  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.66404516 y =   0.57581402 z =   1.43593421
+
+ moments of inertia (a.u.)
+ ------------------
+        1111.686597484723           0.735179316341         -62.038605944892
+           0.735179316341         207.499849765505        -175.690513566832
+         -62.038605944892        -175.690513566832         979.406627034725
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.41   1.99  0.41  1.39  1.16  1.46
+    2 F    9     9.95   1.98  0.41  2.48  1.60  3.47
+    3 H    1     0.71   0.44  0.27
+    4 H    1     0.65   0.44  0.20
+    5 H    1     0.65   0.44  0.21
+    6 Cl  17    17.65   2.00  1.96  5.91  1.08  2.92  0.95  2.83
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -2.122530      0.000000     20.829155
+     1   0 1 0     -3.280060      0.000000     20.283723
+     1   0 0 1     -4.896368      0.000000     45.484179
+
+     2   2 0 0    -20.170015      0.000000     36.735106
+     2   1 1 0     -5.265929      0.000000      9.909051
+     2   1 0 1     -4.544107      0.000000     61.369746
+     2   0 2 0    -58.244263      0.000000    464.990023
+     2   0 1 1    -17.989133      0.000000    106.721422
+     2   0 0 2    -30.597309      0.000000    153.242608
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.587839   1.001776  -1.096142    0.000980  -0.048525  -0.049596
+   2 F       1.084547   6.074174   3.344038    0.004803   0.010247   0.011219
+   3 H      -0.263568   2.748348   0.092331   -0.017185   0.028351  -0.001974
+   4 H       0.765717   0.962141  -2.667895    0.024680   0.023371  -0.008192
+   5 H      -2.637210   0.677704  -0.767379   -0.026256   0.022158   0.025793
+   6 Cl      0.984137  -2.634276   1.488684    0.012979  -0.035602   0.022749
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     4
+ neb: final energy  -595.58057338699132     
+ neb: running bead                     5
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.55539438    0.95529997   -1.05459112     2.000
+     2    1.05067490    7.51618294    3.51386813     1.720
+     3   -0.03603893    2.94079257    0.39180282     1.300
+     4    0.75068697    0.97599038   -2.68064719     1.300
+     5   -2.67190706    0.37551021   -1.90703521     1.300
+     6    1.01096976   -3.08596361    1.48457284     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     21,     0 )       0
+    2 (     32,     0 )       0
+    3 (     17,     0 )       0
+    4 (     14,     0 )       0
+    5 (     17,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      129
+ molecular surface =    127.910 angstrom**2
+ molecular volume  =     77.181 angstrom**3
+ G(cav/disp)       =      1.500 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     496.2s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     496.2s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5180669711  2.61D-03  8.41D-04    496.2
+                 2     -595.5180676309  1.45D-04  1.04D-04    496.4
+                 3     -595.5180676345  3.94D-05  3.04D-05    496.6
+                 4     -595.5180676415  1.12D-05  8.77D-06    496.8
+                 5     -595.5180676412  3.20D-06  2.53D-06    496.9
+                 6     -595.5180676430  9.20D-07  7.36D-07    497.0
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5180676430
+ (electrostatic) solvation energy =       595.5180676430 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.518067643039
+      One-electron energy =   -962.775291715385
+      Two-electron energy =    299.645959435246
+ Nuclear repulsion energy =     61.663910734126
+             COSMO energy =      5.947353902974
+
+        Time for solution =      0.9s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0448
+    2  -25.7521
+    3  -11.3533
+    4  -10.4323
+    5   -7.8955
+    6   -7.8942
+    7   -7.8941
+    8   -1.1972
+    9   -1.0009
+   10   -0.9379
+   11   -0.6009
+   12   -0.5872
+   13   -0.4123
+   14   -0.4109
+   15   -0.4105
+   16   -0.3064
+   17   -0.3064
+   18   -0.3047
+   19    0.0098
+   20    0.1938
+   21    0.2675
+   22    0.2963
+   23    0.7116
+   24    0.8002
+   25    0.8176
+   26    0.8847
+   27    0.9336
+   28    1.0040
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.197195D+00
+              MO Center=  5.6D-01,  4.0D+00,  1.9D+00, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.842724  2 F  s                 10     -0.254355  2 F  s          
+    11      0.224786  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.000950D+00
+              MO Center=  4.5D-01, -1.4D+00,  6.2D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.543513  6 Cl s                 34      0.507803  6 Cl s          
+    26     -0.442427  6 Cl s                  6      0.201035  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.379236D-01
+              MO Center= -1.6D-01,  3.3D-01, -6.0D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.605956  1 C  s                  2      0.216678  1 C  s          
+     1     -0.199265  1 C  s                 34     -0.196515  6 Cl s          
+    30     -0.184937  6 Cl s                 21      0.160766  4 H  s          
+    26      0.155920  6 Cl s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.009353D-01
+              MO Center= -5.2D-01,  4.1D-01, -7.8D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.390010  1 C  px                 7      0.324678  1 C  px         
+    23     -0.226714  5 H  s                 21      0.197636  4 H  s          
+    24     -0.193604  5 H  s                 22      0.150869  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.871541D-01
+              MO Center= -1.8D-01,  8.3D-01, -3.5D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.329043  1 C  pz                 9      0.289127  1 C  pz         
+    19      0.229104  3 H  s                  4      0.217486  1 C  py         
+    20      0.214978  3 H  s                  8      0.206434  1 C  py         
+
+ Vector   13  Occ=2.000000D+00  E=-4.123313D-01
+              MO Center=  4.4D-01, -1.4D+00,  6.3D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.423779  6 Cl pz                37      0.416032  6 Cl pz         
+    32     -0.298601  6 Cl py                36     -0.299625  6 Cl py         
+    29     -0.200728  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.109487D-01
+              MO Center=  5.3D-01, -1.6D+00,  7.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.560900  6 Cl px                35      0.541172  6 Cl px         
+    27     -0.263452  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-4.105466D-01
+              MO Center=  5.2D-01, -1.6D+00,  7.5D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.422691  6 Cl py                36      0.411342  6 Cl py         
+    33      0.369686  6 Cl pz                37      0.353235  6 Cl pz         
+    28     -0.199467  6 Cl py                29     -0.172824  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.063973D-01
+              MO Center=  5.6D-01,  4.0D+00,  1.9D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.596510  2 F  px                12      0.462065  2 F  px         
+    17     -0.222441  2 F  py                13     -0.172354  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.063811D-01
+              MO Center=  5.6D-01,  4.0D+00,  1.9D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.532773  2 F  pz                14      0.412681  2 F  pz         
+    17     -0.293776  2 F  py                16     -0.232739  2 F  px         
+    13     -0.227622  2 F  py                12     -0.180303  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.047086D-01
+              MO Center=  5.5D-01,  4.0D+00,  1.8D+00, r^2= 5.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.535750  2 F  py                13      0.413518  2 F  py         
+    18      0.347529  2 F  pz                14      0.268150  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 9.825510D-03
+              MO Center= -1.4D-01,  8.3D-02, -2.6D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.491668  1 C  py                 6     -0.414537  1 C  s          
+     9     -0.351012  1 C  pz                 4      0.304648  1 C  py         
+    36      0.266279  6 Cl py                 5     -0.220783  1 C  pz         
+    32      0.204347  6 Cl py                 7     -0.169568  1 C  px         
+    37     -0.163691  6 Cl pz         
+
+ Vector   20  Occ=0.000000D+00  E= 1.937866D-01
+              MO Center= -4.5D-01,  1.0D+00, -2.8D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.231522  1 C  s                 20     -1.063897  3 H  s          
+    24     -0.773214  5 H  s                  8      0.479241  1 C  py         
+     7     -0.279980  1 C  px                22     -0.231800  4 H  s          
+     4      0.182356  1 C  py         
+
+ Vector   21  Occ=0.000000D+00  E= 2.675156D-01
+              MO Center= -8.7D-01,  6.1D-01, -6.2D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.348538  5 H  s                 20     -0.897029  3 H  s          
+     7      0.748827  1 C  px                 9      0.624651  1 C  pz         
+     8      0.580438  1 C  py                 6     -0.397517  1 C  s          
+     3      0.230284  1 C  px                 5      0.188828  1 C  pz         
+     4      0.183326  1 C  py                22      0.150743  4 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 2.962702D-01
+              MO Center=  3.4D-01,  5.1D-01, -1.4D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.904441  4 H  s                  6     -1.068077  1 C  s          
+     9      0.819467  1 C  pz                 7     -0.790302  1 C  px         
+     3     -0.202729  1 C  px                 5      0.201812  1 C  pz         
+    24     -0.201748  5 H  s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.116372D-01
+              MO Center=  5.8D-01, -1.7D+00,  8.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.767736  6 Cl s                 34     -1.641767  6 Cl s          
+    26     -0.417759  6 Cl s                 32     -0.197193  6 Cl py         
+     4     -0.183630  1 C  py                36      0.183113  6 Cl py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.001871D-01
+              MO Center=  2.7D-01, -1.0D+00,  4.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.800914  6 Cl px                35     -0.726258  6 Cl px         
+    33     -0.648657  6 Cl pz                37      0.589602  6 Cl pz         
+     7     -0.459819  1 C  px                 9      0.406607  1 C  pz         
+     3      0.330845  1 C  px                21      0.318832  4 H  s          
+     5     -0.275508  1 C  pz                27     -0.233353  6 Cl px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.176153D-01
+              MO Center=  4.6D-01, -1.4D+00,  6.5D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.725132  6 Cl pz                37     -0.674964  6 Cl pz         
+    32      0.665763  6 Cl py                31      0.635413  6 Cl px         
+    36     -0.616624  6 Cl py                35     -0.591484  6 Cl px         
+     9     -0.225210  1 C  pz                29     -0.210014  6 Cl pz         
+    28     -0.192898  6 Cl py                27     -0.184017  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.847351D-01
+              MO Center=  4.0D-01, -1.3D+00,  5.6D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.965322  6 Cl py                36     -0.939759  6 Cl py         
+    33     -0.528607  6 Cl pz                37      0.511075  6 Cl pz         
+    31     -0.390043  6 Cl px                35      0.380526  6 Cl px         
+    28     -0.276937  6 Cl py                30      0.236584  6 Cl s          
+    34     -0.236713  6 Cl s                  4     -0.211357  1 C  py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.335991D-01
+              MO Center= -1.4D-01, -1.3D-01, -2.4D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.870244  1 C  px                 9     -0.844234  1 C  pz         
+    35     -0.553103  6 Cl px                 5      0.532215  1 C  pz         
+     3     -0.524295  1 C  px                31      0.515360  6 Cl px         
+    37      0.466009  6 Cl pz                21     -0.457629  4 H  s          
+    33     -0.448996  6 Cl pz                 6      0.243399  1 C  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.004002D+00
+              MO Center= -3.7D-01,  7.3D-01, -6.6D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.737222  1 C  pz                 4      0.630082  1 C  py         
+     8     -0.613969  1 C  py                 7      0.609232  1 C  px         
+     3     -0.514465  1 C  px                 5     -0.510199  1 C  pz         
+    34     -0.493918  6 Cl s                 23      0.416767  5 H  s          
+    30      0.375465  6 Cl s                 19      0.313927  3 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.67655884 y =   0.73448034 z =   1.47538486
+
+ moments of inertia (a.u.)
+ ------------------
+        1575.722377757943           0.094007021015         -63.880179676848
+           0.094007021015         222.479330018175        -252.512420689084
+         -63.880179676848        -252.512420689084        1426.441909421879
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.33   1.99  0.40  1.28  1.21  1.47
+    2 F    9     9.99   1.98  0.41  2.48  1.61  3.51
+    3 H    1     0.66   0.33  0.33
+    4 H    1     0.66   0.46  0.21
+    5 H    1     0.65   0.37  0.28
+    6 Cl  17    17.70   2.00  1.96  5.91  1.08  2.91  0.95  2.89
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -2.172004      0.000000     21.352935
+     1   0 1 0     -4.358190      0.000000     25.208358
+     1   0 0 1     -5.446581      0.000000     46.339125
+
+     2   2 0 0    -20.578519      0.000000     36.864972
+     2   1 1 0     -5.815287      0.000000     14.476655
+     2   1 0 1     -3.603005      0.000000     65.325245
+     2   0 2 0    -80.083530      0.000000    685.548382
+     2   0 1 1    -23.713282      0.000000    151.590248
+     2   0 0 2    -31.601768      0.000000    166.241820
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.555394   0.955300  -1.054591    0.024991  -0.057059   0.011054
+   2 F       1.050675   7.516183   3.513868    0.001193   0.005477   0.003883
+   3 H      -0.036039   2.940793   0.391803    0.024922   0.081302   0.036044
+   4 H       0.750687   0.975990  -2.680647    0.000639   0.016448  -0.023682
+   5 H      -2.671907   0.375510  -1.907035   -0.065620  -0.010821  -0.049571
+   6 Cl      1.010970  -3.085964   1.484573    0.013875  -0.035348   0.022272
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     5
+ neb: final energy  -595.51806764303888     
+ neb: running bead                     6
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.64686964    0.91738745   -1.17810049     2.000
+     2    1.59777183    8.65537231    4.16137210     1.720
+     3    0.20379418    3.34821329    0.59396952     1.300
+     4    0.77031507    0.99984442   -2.71668312     1.300
+     5   -3.02246706   -0.03386896   -2.31562840     1.300
+     6    1.54557481   -4.07497431    1.75414016     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     21,     0 )       0
+    4 (     12,     0 )       0
+    5 (     20,     0 )       0
+    6 (     30,     0 )       0
+ number of -cosmo- surface points =      141
+ molecular surface =    142.329 angstrom**2
+ molecular volume  =     85.653 angstrom**3
+ G(cav/disp)       =      1.572 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     497.2s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     497.3s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.3741501611  2.93D-03  1.10D-03    497.3
+                 2     -595.3741513590  1.41D-04  6.29D-05    497.5
+                 3     -595.3741513649  1.94D-05  1.12D-05    497.8
+                 4     -595.3741513707  4.24D-06  3.03D-06    498.0
+                 5     -595.3741513756  1.17D-06  8.58D-07    498.1
+                 6     -595.3741513841  3.41D-07  2.40D-07    498.2
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.3741513841
+ (electrostatic) solvation energy =       595.3741513841 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.374151384053
+      One-electron energy =   -943.130653749915
+      Two-electron energy =    290.290245935940
+ Nuclear repulsion energy =     51.532032311674
+             COSMO energy =      5.934224118249
+
+        Time for solution =      1.0s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9928
+    2  -25.7450
+    3  -11.3987
+    4  -10.3814
+    5   -7.8445
+    6   -7.8441
+    7   -7.8440
+    8   -1.1927
+    9   -0.9560
+   10   -0.9293
+   11   -0.5826
+   12   -0.5344
+   13   -0.3767
+   14   -0.3751
+   15   -0.3731
+   16   -0.3016
+   17   -0.3016
+   18   -0.3013
+   19   -0.0295
+   20    0.0699
+   21    0.1778
+   22    0.2823
+   23    0.7116
+   24    0.8251
+   25    0.8366
+   26    0.8566
+   27    0.9055
+   28    0.9926
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.192696D+00
+              MO Center=  8.5D-01,  4.6D+00,  2.2D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843330  2 F  s                 10     -0.254356  2 F  s          
+    11      0.224311  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.559649D-01
+              MO Center=  7.7D-01, -2.0D+00,  8.4D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.546086  6 Cl s                 34      0.544833  6 Cl s          
+    26     -0.454562  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.293436D-01
+              MO Center= -1.3D-01,  3.8D-01, -8.0D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.619448  1 C  s                  2      0.229472  1 C  s          
+     1     -0.204464  1 C  s                 21      0.191040  4 H  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.826297D-01
+              MO Center= -5.8D-01,  3.9D-01, -8.0D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.360256  1 C  px                 7      0.312713  1 C  px         
+     6     -0.233851  1 C  s                 21      0.218306  4 H  s          
+    24     -0.193228  5 H  s                  5     -0.183526  1 C  pz         
+    22      0.172732  4 H  s                 23     -0.168424  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.344281D-01
+              MO Center= -2.9D-01,  8.3D-01, -3.8D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.305004  1 C  pz                 5      0.288098  1 C  pz         
+     8      0.243954  1 C  py                20      0.244698  3 H  s          
+     4      0.210376  1 C  py                19      0.187712  3 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-3.767009D-01
+              MO Center=  8.2D-01, -2.2D+00,  9.3D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.511338  6 Cl px                31      0.495640  6 Cl px         
+    27     -0.236013  6 Cl px                36      0.201221  6 Cl py         
+    32      0.193288  6 Cl py                37     -0.175353  6 Cl pz         
+    33     -0.168893  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-3.750550D-01
+              MO Center=  8.1D-01, -2.1D+00,  9.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.546530  6 Cl pz                33      0.529132  6 Cl pz         
+    29     -0.252088  6 Cl pz                35      0.164566  6 Cl px         
+    31      0.157646  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.731309D-01
+              MO Center=  7.8D-01, -2.1D+00,  8.9D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.529822  6 Cl py                32      0.507979  6 Cl py         
+    28     -0.242643  6 Cl py                35     -0.206500  6 Cl px         
+    31     -0.197460  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.016249D-01
+              MO Center=  8.5D-01,  4.6D+00,  2.2D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.497656  2 F  px                12      0.384406  2 F  px         
+    17     -0.313096  2 F  py                18      0.282201  2 F  pz         
+    13     -0.241850  2 F  py                14      0.217979  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.016232D-01
+              MO Center=  8.5D-01,  4.6D+00,  2.2D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.472269  2 F  pz                16     -0.398729  2 F  px         
+    14      0.364796  2 F  pz                12     -0.307993  2 F  px         
+    17     -0.208100  2 F  py                13     -0.160746  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.013294D-01
+              MO Center=  8.4D-01,  4.6D+00,  2.2D+00, r^2= 4.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.532765  2 F  py                13      0.411301  2 F  py         
+    18      0.350122  2 F  pz                14      0.270292  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-2.949010D-02
+              MO Center= -2.9D-01,  4.2D-01, -4.1D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8     -0.413055  1 C  py                 6      0.406429  1 C  s          
+     9      0.338970  1 C  pz                20     -0.305941  3 H  s          
+     4     -0.268457  1 C  py                24     -0.233263  5 H  s          
+     5      0.230916  1 C  pz                 7      0.152621  1 C  px         
+
+ Vector   20  Occ=0.000000D+00  E= 6.988998D-02
+              MO Center= -3.8D-01,  1.0D+00, -3.0D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.733678  3 H  s                  6     -0.611729  1 C  s          
+    24      0.467406  5 H  s                  8     -0.459205  1 C  py         
+     4     -0.250783  1 C  py                 7      0.248099  1 C  px         
+    19      0.190175  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 1.778456D-01
+              MO Center= -9.6D-01,  4.3D-01, -8.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.034518  5 H  s                 20     -0.584859  3 H  s          
+     7      0.558955  1 C  px                 9      0.468793  1 C  pz         
+     8      0.427519  1 C  py                 6     -0.341870  1 C  s          
+     3      0.250424  1 C  px                 5      0.200249  1 C  pz         
+     4      0.198110  1 C  py                23      0.157199  5 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 2.822970D-01
+              MO Center=  3.9D-01,  5.3D-01, -1.4D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.894134  4 H  s                  6     -1.184951  1 C  s          
+     7     -0.755820  1 C  px                 9      0.753290  1 C  pz         
+     3     -0.211727  1 C  px                 5      0.193209  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.116244D-01
+              MO Center=  6.7D-01, -1.8D+00,  7.0D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.721103  6 Cl s                 34     -1.579305  6 Cl s          
+    26     -0.412979  6 Cl s                  4     -0.290055  1 C  py         
+     5      0.184772  1 C  pz                 8      0.159994  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.251143D-01
+              MO Center=  6.1D-01, -1.7D+00,  6.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.797137  6 Cl py                36     -0.703360  6 Cl py         
+    33     -0.579956  6 Cl pz                37      0.514689  6 Cl pz         
+    30     -0.501450  6 Cl s                 34      0.483988  6 Cl s          
+     4     -0.418238  1 C  py                 8      0.288902  1 C  py         
+     7     -0.260743  1 C  px                 3      0.241281  1 C  px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.366292D-01
+              MO Center=  3.7D-01, -1.2D+00,  3.8D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.780501  6 Cl px                35     -0.713078  6 Cl px         
+     9      0.607160  1 C  pz                33     -0.564254  6 Cl pz         
+    37      0.520671  6 Cl pz                 7     -0.508245  1 C  px         
+     5     -0.431474  1 C  pz                21      0.337676  4 H  s          
+     3      0.307415  1 C  px                27     -0.227516  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.565773D-01
+              MO Center=  7.8D-01, -2.1D+00,  8.7D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.724625  6 Cl px                32      0.707586  6 Cl py         
+    33      0.679341  6 Cl pz                35     -0.674792  6 Cl px         
+    36     -0.658006  6 Cl py                37     -0.632475  6 Cl pz         
+    27     -0.210098  6 Cl px                28     -0.205211  6 Cl py         
+    29     -0.196965  6 Cl pz                 9     -0.178446  1 C  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.054841D-01
+              MO Center=  2.9D-02, -5.2D-01,  3.8D-02, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.838255  1 C  pz                 7     -0.735396  1 C  px         
+    33      0.545383  6 Cl pz                 5     -0.538494  1 C  pz         
+    31     -0.531076  6 Cl px                37     -0.523744  6 Cl pz         
+    35      0.513320  6 Cl px                 3      0.443613  1 C  px         
+    21      0.445714  4 H  s                  6     -0.243718  1 C  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.925582D-01
+              MO Center= -3.7D-01,  6.5D-01, -4.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20     -0.935352  3 H  s                 24      0.895287  5 H  s          
+     7      0.883229  1 C  px                 8      0.858271  1 C  py         
+     9      0.644379  1 C  pz                 4     -0.588759  1 C  py         
+     3     -0.570359  1 C  px                19      0.481213  3 H  s          
+     5     -0.447978  1 C  pz                23     -0.368820  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   1.08094617 y =   0.54061842 z =   1.76530103
+
+ moments of inertia (a.u.)
+ ------------------
+        2257.641590064074           3.376107558615        -103.688608293978
+           3.376107558615         317.743219106249        -354.863579565470
+        -103.688608293978        -354.863579565470        2072.478963957106
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.25   1.99  0.41  1.14  1.28  1.43
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.51
+    3 H    1     0.58   0.21  0.36
+    4 H    1     0.65   0.46  0.19
+    5 H    1     0.60   0.26  0.33
+    6 Cl  17    17.93   2.00  1.96  5.91  1.05  2.92  0.99  3.10
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -3.632283      0.000000     34.725143
+     1   0 1 0     -3.505638      0.000000     18.442301
+     1   0 0 1     -7.057943      0.000000     55.765787
+
+     2   2 0 0    -22.714803      0.000000     75.866365
+     2   1 1 0     -7.411236      0.000000     15.389100
+     2   1 0 1     -6.858728      0.000000    115.529661
+     2   0 2 0   -106.091197      0.000000    973.792260
+     2   0 1 1    -29.513909      0.000000    195.512986
+     2   0 0 2    -37.205868      0.000000    229.585117
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.646870   0.917387  -1.178100    0.042338  -0.063188  -0.015105
+   2 F       1.597772   8.655372   4.161372    0.000227   0.000830   0.000557
+   3 H       0.203794   3.348213   0.593970    0.032869   0.084194   0.040420
+   4 H       0.770315   0.999844  -2.716683    0.000422   0.016036  -0.013916
+   5 H      -3.022467  -0.033869  -2.315628   -0.080403  -0.024643  -0.056242
+   6 Cl      1.545575  -4.074974   1.754140    0.004547  -0.013229   0.044286
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     6
+ neb: final energy  -595.37415138405254     
+ neb: running bead                     7
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.61999404    0.84404553   -1.23676588     2.000
+     2    1.93774210    9.87196060    4.93642575     1.720
+     3    0.35311786    3.73519567    0.91487552     1.300
+     4    0.76754673    0.98047580   -2.72898441     1.300
+     5   -3.33112302   -0.06589690   -2.80147740     1.300
+     6    2.00739519   -4.99023555    2.45972932     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     27,     0 )       0
+    2 (     32,     0 )       0
+    3 (     23,     0 )       0
+    4 (     12,     0 )       0
+    5 (     21,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      147
+ molecular surface =    152.963 angstrom**2
+ molecular volume  =     91.762 angstrom**3
+ G(cav/disp)       =      1.625 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     498.5s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     498.5s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.2646402571  1.44D-02  6.57D-03    498.5
+                 2     -595.2646857279  2.58D-03  1.29D-03    498.6
+                 3     -595.2646875707  6.26D-04  2.92D-04    498.9
+                 4     -595.2646877015  1.92D-04  1.27D-04    499.1
+                 5     -595.2646877178  7.42D-05  5.61D-05    499.4
+                 6     -595.2646877196  3.25D-05  2.54D-05    499.6
+                 7     -595.2646877210  1.48D-05  1.16D-05    499.9
+                 8     -595.2646877402  6.82D-06  5.33D-06    500.0
+                 9     -595.2646877162  3.15D-06  2.45D-06    500.2
+                10     -595.2646877446  1.45D-06  1.15D-06    500.4
+                11     -595.2646877426  6.76D-07  5.36D-07    500.5
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.2646877426
+ (electrostatic) solvation energy =       595.2646877426 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.264687742637
+      One-electron energy =   -929.048277289573
+      Two-electron energy =    283.472538395742
+ Nuclear repulsion energy =     44.286015572761
+             COSMO energy =      6.025035578433
+
+        Time for solution =      2.0s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9804
+    2  -25.7455
+    3  -11.3857
+    4  -10.3698
+    5   -7.8327
+    6   -7.8327
+    7   -7.8327
+    8   -1.1936
+    9   -0.9478
+   10   -0.9091
+   11   -0.5431
+   12   -0.4623
+   13   -0.3700
+   14   -0.3699
+   15   -0.3691
+   16   -0.3024
+   17   -0.3024
+   18   -0.3024
+   19   -0.0548
+   20    0.0377
+   21    0.1108
+   22    0.3042
+   23    0.7237
+   24    0.8325
+   25    0.8597
+   26    0.8647
+   27    0.8905
+   28    0.9763
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.193559D+00
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843398  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224245  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.478223D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 8.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.564236  6 Cl s                 30      0.554952  6 Cl s          
+    26     -0.465188  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.091259D-01
+              MO Center= -9.8D-02,  4.8D-01, -9.5D-01, r^2= 8.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.616913  1 C  s                  2      0.238577  1 C  s          
+    21      0.219073  4 H  s                  1     -0.207048  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.431338D-01
+              MO Center= -5.7D-01,  4.3D-01, -7.3D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6     -0.354549  1 C  s                  3      0.327074  1 C  px         
+     7      0.284758  1 C  px                 5     -0.236933  1 C  pz         
+    21      0.218984  4 H  s                 24     -0.191183  5 H  s          
+     9     -0.183325  1 C  pz                22      0.176939  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-4.623448D-01
+              MO Center= -4.2D-01,  7.5D-01, -4.9D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.303885  1 C  pz                20      0.269580  3 H  s          
+     5      0.257741  1 C  pz                 8      0.225759  1 C  py         
+    24     -0.219307  5 H  s                  7      0.190791  1 C  px         
+     4      0.177777  1 C  py                19      0.157625  3 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-3.699808D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.435390  6 Cl pz                33      0.413505  6 Cl pz         
+    35     -0.385942  6 Cl px                31     -0.367047  6 Cl px         
+    29     -0.197789  6 Cl pz                27      0.175513  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-3.698555D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.349754  6 Cl py                35      0.342661  6 Cl px         
+    32      0.332647  6 Cl py                31      0.325841  6 Cl px         
+    37      0.314172  6 Cl pz                33      0.298756  6 Cl pz         
+    28     -0.159063  6 Cl py                27     -0.155815  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.690738D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.464113  6 Cl py                32      0.439762  6 Cl py         
+    35     -0.268351  6 Cl px                31     -0.254642  6 Cl px         
+    37     -0.224230  6 Cl pz                33     -0.211934  6 Cl pz         
+    28     -0.210465  6 Cl py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.024456D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.407160  2 F  pz                16      0.403444  2 F  px         
+    14      0.314384  2 F  pz                12      0.311516  2 F  px         
+    17     -0.311312  2 F  py                13     -0.240380  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.024453D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.502270  2 F  px                18     -0.392980  2 F  pz         
+    12      0.387824  2 F  px                14     -0.303437  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.024286D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.556583  2 F  py                13      0.429741  2 F  py         
+    18      0.324416  2 F  pz                14      0.250481  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-5.478394D-02
+              MO Center= -3.5D-01,  9.1D-01, -2.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.528245  3 H  s                  6     -0.444957  1 C  s          
+    24      0.361909  5 H  s                  9     -0.253561  1 C  pz         
+     8      0.232989  1 C  py                19      0.204106  3 H  s          
+     5     -0.199433  1 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 3.770877D-02
+              MO Center= -2.8D-01,  7.7D-01, -4.5D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.597994  1 C  py                20     -0.462372  3 H  s          
+     4      0.358246  1 C  py                 7     -0.244107  1 C  px         
+    24     -0.214561  5 H  s                  6      0.213476  1 C  s          
+
+ Vector   21  Occ=0.000000D+00  E= 1.107914D-01
+              MO Center= -9.9D-01,  3.9D-01, -9.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.825191  5 H  s                  7      0.476694  1 C  px         
+     9      0.399166  1 C  pz                20     -0.395726  3 H  s          
+     3      0.268757  1 C  px                 8      0.263100  1 C  py         
+     6     -0.247420  1 C  s                  5      0.215286  1 C  pz         
+    23      0.188498  5 H  s                  4      0.157511  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 3.041548D-01
+              MO Center=  4.2D-01,  5.2D-01, -1.5D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.982454  4 H  s                  6     -1.288227  1 C  s          
+     9      0.783560  1 C  pz                 7     -0.744804  1 C  px         
+     3     -0.201892  1 C  px                 5      0.192637  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.236679D-01
+              MO Center=  9.8D-01, -2.5D+00,  1.2D+00, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.816534  6 Cl s                 34     -1.673621  6 Cl s          
+    26     -0.434176  6 Cl s                  4     -0.169176  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.324649D-01
+              MO Center=  7.6D-01, -2.0D+00,  8.9D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.826557  6 Cl py                36     -0.750579  6 Cl py         
+    33     -0.512794  6 Cl pz                37      0.465585  6 Cl pz         
+     4     -0.433499  1 C  py                31     -0.377432  6 Cl px         
+    35      0.342770  6 Cl px                 8      0.329575  1 C  py         
+     5      0.309019  1 C  pz                30     -0.303129  6 Cl s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.597017D-01
+              MO Center=  7.9D-01, -2.1D+00,  9.5D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.835439  6 Cl px                35     -0.774096  6 Cl px         
+    33     -0.753694  6 Cl pz                37      0.698513  6 Cl pz         
+     7     -0.425269  1 C  px                 9      0.405088  1 C  pz         
+     3      0.266132  1 C  px                21      0.257918  4 H  s          
+    27     -0.242640  6 Cl px                 5     -0.238851  1 C  pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.647079D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.756218  6 Cl py                33      0.714821  6 Cl pz         
+    36     -0.702734  6 Cl py                31      0.682163  6 Cl px         
+    37     -0.664241  6 Cl pz                35     -0.633895  6 Cl px         
+    28     -0.219434  6 Cl py                29     -0.207425  6 Cl pz         
+    27     -0.197948  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 8.904730D-01
+              MO Center= -1.2D-01, -1.6D-01, -2.1D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.895278  1 C  px                 9     -0.878439  1 C  pz         
+     3     -0.543914  1 C  px                21     -0.538839  4 H  s          
+     5      0.518235  1 C  pz                31      0.442344  6 Cl px         
+    35     -0.417048  6 Cl px                 6      0.354815  1 C  s          
+    33     -0.305412  6 Cl pz                37      0.287449  6 Cl pz         
+
+ Vector   28  Occ=0.000000D+00  E= 9.763061D-01
+              MO Center=  4.8D-02, -4.1D-01, -1.3D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.769560  1 C  py                 8     -0.714821  1 C  py         
+    32      0.522611  6 Cl py                36     -0.517575  6 Cl py         
+     3     -0.374179  1 C  px                 7      0.374130  1 C  px         
+     5     -0.344501  1 C  pz                33     -0.344312  6 Cl pz         
+    37      0.340875  6 Cl pz                 9      0.325779  1 C  pz         
+
+
+ center of mass
+ --------------
+ x =   1.41095223 y =   0.40387114 z =   2.32357614
+
+ moments of inertia (a.u.)
+ ------------------
+        3071.302712343727          30.154276806754        -145.031604620469
+          30.154276806754         428.079519218942        -420.268294050425
+        -145.031604620469        -420.268294050425        2826.057790908184
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.19   1.99  0.43  1.08  1.32  1.37
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.53   0.15  0.38
+    4 H    1     0.66   0.48  0.18
+    5 H    1     0.63   0.21  0.42
+    6 Cl  17    17.99   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -4.495065      0.000000     45.634975
+     1   0 1 0     -3.175428      0.000000     13.727689
+     1   0 0 1     -8.714634      0.000000     74.207049
+
+     2   2 0 0    -25.243781      0.000000    116.413959
+     2   1 1 0     -8.209770      0.000000      1.019666
+     2   1 0 1    -11.234218      0.000000    182.190936
+     2   0 2 0   -136.103421      0.000000   1319.633959
+     2   0 1 1    -35.752282      0.000000    224.583941
+     2   0 0 2    -46.395431      0.000000    347.479422
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.619994   0.844046  -1.236766    0.136711  -0.056701  -0.060620
+   2 F       1.937742   9.871961   4.936426    0.000039   0.000112   0.000104
+   3 H       0.353118   3.735196   0.914876    0.023524   0.069243   0.035322
+   4 H       0.767547   0.980476  -2.728984   -0.085556   0.006015   0.080517
+   5 H      -3.331123  -0.065897  -2.801477   -0.075577  -0.016862  -0.056681
+   6 Cl      2.007395  -4.990236   2.459729    0.000859  -0.001807   0.001359
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     7
+ neb: final energy  -595.26468774263685     
+ neb: running bead                     8
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.60194613    0.80390046   -1.25460393     2.000
+     2    2.33824597   11.10902238    5.74403756     1.720
+     3    0.49226903    4.16716269    1.19619810     1.300
+     4    0.71014471    1.02843395   -2.82484949     1.300
+     5   -3.66903927   -0.18279675   -3.34163103     1.300
+     6    2.39483259   -5.90721555    3.12527072     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     27,     0 )       0
+    2 (     32,     0 )       0
+    3 (     27,     0 )       0
+    4 (     14,     0 )       0
+    5 (     23,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      155
+ molecular surface =    161.529 angstrom**2
+ molecular volume  =     96.629 angstrom**3
+ G(cav/disp)       =      1.668 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     500.7s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     500.7s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.1679497319  1.06D-03  3.23D-04    500.7
+                 2     -595.1679499810  3.15D-05  1.65D-05    501.0
+                 3     -595.1679499820  8.49D-06  6.67D-06    501.2
+                 4     -595.1679499660  3.81D-06  2.22D-06    501.5
+                 5     -595.1679499879  1.65D-06  1.42D-06    501.6
+                 6     -595.1679499906  6.40D-07  4.71D-07    501.8
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.1679499906
+ (electrostatic) solvation energy =       595.1679499906 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.167949990573
+      One-electron energy =   -918.400763933886
+      Two-electron energy =    278.309202104804
+ Nuclear repulsion energy =     38.824000498631
+             COSMO energy =      6.099611339879
+
+        Time for solution =      1.1s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9778
+    2  -25.7449
+    3  -11.3639
+    4  -10.3674
+    5   -7.8303
+    6   -7.8303
+    7   -7.8303
+    8   -1.1930
+    9   -0.9462
+   10   -0.8893
+   11   -0.5089
+   12   -0.3984
+   13   -0.3683
+   14   -0.3683
+   15   -0.3683
+   16   -0.3019
+   17   -0.3019
+   18   -0.3019
+   19   -0.0880
+   20    0.0378
+   21    0.0578
+   22    0.3026
+   23    0.7296
+   24    0.8595
+   25    0.8666
+   26    0.8668
+   27    0.9034
+   28    0.9491
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.192985D+00
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.461846D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 8.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.565236  6 Cl s                 30      0.554648  6 Cl s          
+    26     -0.465345  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.892617D-01
+              MO Center= -6.4D-02,  4.8D-01, -1.0D+00, r^2= 8.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.602421  1 C  s                  2      0.240325  1 C  s          
+    21      0.227787  4 H  s                  1     -0.205229  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.089157D-01
+              MO Center= -4.7D-01,  4.6D-01, -6.2D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.455985  1 C  s                  5      0.296412  1 C  pz         
+     3     -0.276990  1 C  px                 9      0.246006  1 C  pz         
+     7     -0.239151  1 C  px                21     -0.218354  4 H  s          
+    22     -0.201417  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-3.983708D-01
+              MO Center= -6.5D-01,  6.0D-01, -7.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.333823  5 H  s                  9     -0.279037  1 C  pz         
+    20     -0.259724  3 H  s                  7     -0.243717  1 C  px         
+     5     -0.210829  1 C  pz                 8     -0.210363  1 C  py         
+     3     -0.179636  1 C  px                23      0.166751  5 H  s          
+     4     -0.152400  1 C  py         
+
+ Vector   13  Occ=2.000000D+00  E=-3.683089D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.481018  6 Cl px                31      0.456125  6 Cl px         
+    37     -0.323350  6 Cl pz                33     -0.306647  6 Cl pz         
+    27     -0.218251  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-3.682986D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.426223  6 Cl pz                33      0.404131  6 Cl pz         
+    35      0.316016  6 Cl px                31      0.299642  6 Cl px         
+    36      0.240541  6 Cl py                32      0.228222  6 Cl py         
+    29     -0.193376  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-3.682780D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.527216  6 Cl py                32      0.499616  6 Cl py         
+    28     -0.239095  6 Cl py                37     -0.230668  6 Cl pz         
+    33     -0.218490  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.018766D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.495110  2 F  py                18      0.384784  2 F  pz         
+    13      0.382280  2 F  py                14      0.297096  2 F  pz         
+    16      0.179672  2 F  px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.018692D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.523737  2 F  pz                14      0.404389  2 F  pz         
+    17     -0.336094  2 F  py                13     -0.259506  2 F  py         
+    16     -0.195479  2 F  px                12     -0.150934  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.018690D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.595800  2 F  px                12      0.460031  2 F  px         
+    17     -0.259577  2 F  py                13     -0.200425  2 F  py         
+
+ Vector   19  Occ=0.000000D+00  E=-8.797607D-02
+              MO Center= -3.6D-01,  1.3D+00, -1.3D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.597240  3 H  s                 24      0.395252  5 H  s          
+     6     -0.328889  1 C  s                 19      0.251721  3 H  s          
+
+ Vector   20  Occ=0.000000D+00  E= 3.779929D-02
+              MO Center= -2.5D-01,  6.1D-01, -5.2D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.654988  1 C  py                 4      0.397321  1 C  py         
+    20     -0.317536  3 H  s                  7     -0.198796  1 C  px         
+
+ Vector   21  Occ=0.000000D+00  E= 5.779466D-02
+              MO Center= -9.7D-01,  3.7D-01, -1.0D+00, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.660411  5 H  s                  7      0.456488  1 C  px         
+     9      0.364298  1 C  pz                 3      0.292248  1 C  px         
+    20     -0.288807  3 H  s                  5      0.226301  1 C  pz         
+    23      0.194758  5 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 3.025816D-01
+              MO Center=  3.8D-01,  5.4D-01, -1.5D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.957421  4 H  s                  6     -1.269926  1 C  s          
+     9      0.813411  1 C  pz                 7     -0.680836  1 C  px         
+     5      0.212413  1 C  pz                 3     -0.191175  1 C  px         
+
+ Vector   23  Occ=0.000000D+00  E= 7.296419D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.858438  6 Cl s                 34     -1.713890  6 Cl s          
+    26     -0.443690  6 Cl s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.595474D-01
+              MO Center=  1.1D+00, -2.8D+00,  1.5D+00, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.932273  6 Cl py                36     -0.862795  6 Cl py         
+    33     -0.579446  6 Cl pz                37      0.536252  6 Cl pz         
+    31     -0.446177  6 Cl px                35      0.412935  6 Cl px         
+    28     -0.270877  6 Cl py                 4     -0.258062  1 C  py         
+     9     -0.209785  1 C  pz                 8      0.207536  1 C  py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.665931D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.942712  6 Cl px                35     -0.875745  6 Cl px         
+    33     -0.811474  6 Cl pz                37      0.753827  6 Cl pz         
+    27     -0.273585  6 Cl px                29      0.235499  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.668022D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.769215  6 Cl py                33      0.726794  6 Cl pz         
+    36     -0.714647  6 Cl py                37     -0.675234  6 Cl pz         
+    31      0.662259  6 Cl px                35     -0.615277  6 Cl px         
+    28     -0.223227  6 Cl py                29     -0.210917  6 Cl pz         
+    27     -0.192189  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.033653D-01
+              MO Center= -3.6D-01,  3.3D-01, -5.1D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     -0.984350  1 C  pz                 7      0.926665  1 C  px         
+    21     -0.594243  4 H  s                  3     -0.589633  1 C  px         
+     5      0.578481  1 C  pz                 6      0.399921  1 C  s          
+    22     -0.271282  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.490770D-01
+              MO Center= -1.6D-01,  8.2D-02, -4.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.899808  1 C  py                 8     -0.777023  1 C  py         
+     3     -0.447224  1 C  px                 7      0.429681  1 C  px         
+     5     -0.306119  1 C  pz                32      0.276130  6 Cl py         
+    36     -0.266694  6 Cl py                 9      0.249868  1 C  pz         
+    33     -0.189988  6 Cl pz                37      0.183475  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   1.71701621 y =   0.27806559 z =   2.87502739
+
+ moments of inertia (a.u.)
+ ------------------
+        4023.614684977630          36.468310764511        -196.311476222536
+          36.468310764511         557.447656572353        -502.171685577970
+        -196.311476222536        -502.171685577970        3705.565020122087
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.18   1.99  0.45  1.03  1.37  1.33
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.43   0.11  0.32
+    4 H    1     0.70   0.48  0.22
+    5 H    1     0.70   0.18  0.51
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -5.105417      0.000000     55.678065
+     1   0 1 0     -2.801902      0.000000      9.394740
+     1   0 0 1     -9.984879      0.000000     92.328034
+
+     2   2 0 0    -28.578147      0.000000    163.087860
+     2   1 1 0    -10.269560      0.000000     -6.165867
+     2   1 0 1    -16.907028      0.000000    263.489856
+     2   0 2 0   -168.712380      0.000000   1726.245601
+     2   0 1 1    -43.094975      0.000000    257.086724
+     2   0 0 2    -57.826153      0.000000    493.011446
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.601946   0.803900  -1.254604    0.055001  -0.045142   0.025747
+   2 F       2.338246  11.109022   5.744038    0.000027   0.000061   0.000067
+   3 H       0.492269   4.167163   1.196198    0.013938   0.049187   0.024548
+   4 H       0.710145   1.028434  -2.824849   -0.007186   0.009379  -0.001311
+   5 H      -3.669039  -0.182797  -3.341631   -0.061809  -0.013188  -0.049370
+   6 Cl      2.394833  -5.907216   3.125271    0.000029  -0.000297   0.000319
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     8
+ neb: final energy  -595.16794999057299     
+ neb: running bead                     9
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.58059294    0.75764085   -1.26768546     2.000
+     2    2.69869723   12.55043625    6.47706355     1.720
+     3    0.62154438    4.69098226    1.47057188     1.300
+     4    0.65245756    1.06695323   -2.93298101     1.300
+     5   -3.99512357   -0.34702729   -3.85868718     1.300
+     6    2.63135578   -6.82337175    3.47583088     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     29,     0 )       0
+    4 (     15,     0 )       0
+    5 (     27,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      161
+ molecular surface =    168.107 angstrom**2
+ molecular volume  =    100.147 angstrom**3
+ G(cav/disp)       =      1.701 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     502.0s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     502.0s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.0969871658  7.41D-04  3.20D-04    502.0
+                 2     -595.0969872768  3.89D-05  3.04D-05    502.3
+                 3     -595.0969872755  2.24D-05  2.06D-05    502.6
+                 4     -595.0969872864  1.55D-05  1.09D-05    502.9
+                 5     -595.0969872858  5.86D-06  5.29D-06    503.2
+                 6     -595.0969872849  4.54D-06  3.32D-06    503.4
+                 7     -595.0969872787  2.26D-06  1.79D-06    503.6
+                 8     -595.0969872730  1.80D-06  1.05D-06    503.8
+                 9     -595.0969872606  9.96D-07  7.51D-07    503.9
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.0969872606
+ (electrostatic) solvation energy =       595.0969872606 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.096987260612
+      One-electron energy =   -910.234255605017
+      Two-electron energy =    274.307039458466
+ Nuclear repulsion energy =     34.754899539693
+             COSMO energy =      6.075329346247
+
+        Time for solution =      2.0s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9778
+    2  -25.7453
+    3  -11.3554
+    4  -10.3674
+    5   -7.8303
+    6   -7.8303
+    7   -7.8303
+    8   -1.1934
+    9   -0.9463
+   10   -0.8782
+   11   -0.4984
+   12   -0.3684
+   13   -0.3684
+   14   -0.3684
+   15   -0.3448
+   16   -0.3023
+   17   -0.3023
+   18   -0.3023
+   19   -0.1105
+   20    0.0195
+   21    0.0377
+   22    0.2965
+   23    0.7300
+   24    0.8658
+   25    0.8667
+   26    0.8667
+   27    0.9176
+   28    0.9228
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.193407D+00
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.462678D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 8.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.565312  6 Cl s                 30      0.554587  6 Cl s          
+    26     -0.465337  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.782112D-01
+              MO Center= -5.7D-02,  4.7D-01, -1.0D+00, r^2= 8.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.599334  1 C  s                  2      0.246180  1 C  s          
+    21      0.227360  4 H  s                  1     -0.205753  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-4.984247D-01
+              MO Center= -3.9D-01,  4.2D-01, -5.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.500854  1 C  s                  5      0.341334  1 C  pz         
+     9      0.290321  1 C  pz                 3     -0.236618  1 C  px         
+    21     -0.217659  4 H  s                 22     -0.213889  4 H  s          
+     7     -0.198325  1 C  px         
+
+ Vector   12  Occ=2.000000D+00  E=-3.684251D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.493860  6 Cl py                32      0.468069  6 Cl py         
+    37     -0.298822  6 Cl pz                33     -0.283216  6 Cl pz         
+    28     -0.223991  6 Cl py         
+
+ Vector   13  Occ=2.000000D+00  E=-3.684070D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.402434  6 Cl px                37     -0.386124  6 Cl pz         
+    31      0.381491  6 Cl px                33     -0.366035  6 Cl pz         
+    27     -0.182552  6 Cl px                29      0.175156  6 Cl pz         
+    36     -0.168741  6 Cl py                32     -0.159955  6 Cl py         
+
+ Vector   14  Occ=2.000000D+00  E=-3.684047D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.413793  6 Cl px                31      0.392264  6 Cl px         
+    37      0.318026  6 Cl pz                33      0.301478  6 Cl pz         
+    36      0.259130  6 Cl py                32      0.245657  6 Cl py         
+    27     -0.187707  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.447785D-01
+              MO Center= -1.1D+00,  3.2D-01, -1.2D+00, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.487094  5 H  s                  7     -0.268407  1 C  px         
+     9     -0.250843  1 C  pz                20     -0.192541  3 H  s          
+    23      0.190464  5 H  s                  3     -0.187540  1 C  px         
+     5     -0.175783  1 C  pz                 8     -0.169590  1 C  py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.022990D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.514854  2 F  py                13      0.397524  2 F  py         
+    18      0.368907  2 F  pz                14      0.284837  2 F  pz         
+    16      0.155915  2 F  px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.022906D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.485603  2 F  pz                14      0.374945  2 F  pz         
+    16     -0.365120  2 F  px                12     -0.281917  2 F  px         
+    17     -0.237378  2 F  py                13     -0.183285  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.022905D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.517542  2 F  px                12      0.399605  2 F  px         
+    17     -0.322571  2 F  py                13     -0.249064  2 F  py         
+    18      0.231452  2 F  pz                14      0.178709  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-1.104613D-01
+              MO Center= -8.7D-02,  1.9D+00,  2.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.657779  3 H  s                 24      0.320703  5 H  s          
+    19      0.304584  3 H  s                  6     -0.175876  1 C  s          
+
+ Vector   20  Occ=0.000000D+00  E= 1.952426D-02
+              MO Center= -9.0D-01,  3.8D-01, -1.0D+00, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.551480  5 H  s                  7      0.371761  1 C  px         
+     9      0.303486  1 C  pz                 8      0.291600  1 C  py         
+    20     -0.262235  3 H  s                  3      0.259011  1 C  px         
+     5      0.206354  1 C  pz                 4      0.197884  1 C  py         
+    23      0.173601  5 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.773388D-02
+              MO Center= -3.2D-01,  4.3D-01, -6.7D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.603760  1 C  py                 4      0.361752  1 C  py         
+     7     -0.331738  1 C  px                 3     -0.204265  1 C  px         
+
+ Vector   22  Occ=0.000000D+00  E= 2.965027D-01
+              MO Center=  3.3D-01,  5.6D-01, -1.5D+00, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.895008  4 H  s                  6     -1.212744  1 C  s          
+     9      0.824264  1 C  pz                 7     -0.615062  1 C  px         
+     5      0.230745  1 C  pz                 3     -0.179400  1 C  px         
+     8     -0.159883  1 C  py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.299747D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.861674  6 Cl s                 34     -1.716972  6 Cl s          
+    26     -0.444432  6 Cl s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.657940D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.993405  6 Cl py                36     -0.922461  6 Cl py         
+    33     -0.599734  6 Cl pz                37      0.556903  6 Cl pz         
+    31     -0.437807  6 Cl px                35      0.406543  6 Cl px         
+    28     -0.288335  6 Cl py                29      0.174072  6 Cl pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.667008D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.914569  6 Cl px                35     -0.849631  6 Cl px         
+    33     -0.843428  6 Cl pz                37      0.783540  6 Cl pz         
+    27     -0.265416  6 Cl px                29      0.244770  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.667139D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.740230  6 Cl py                31      0.726610  6 Cl px         
+    33      0.695198  6 Cl pz                36     -0.687674  6 Cl py         
+    35     -0.675022  6 Cl px                37     -0.645841  6 Cl pz         
+    28     -0.214821  6 Cl py                27     -0.210868  6 Cl px         
+    29     -0.201752  6 Cl pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.175648D-01
+              MO Center= -4.3D-01,  3.8D-01, -4.8D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.073634  1 C  pz                 7     -0.803267  1 C  px         
+     5     -0.696362  1 C  pz                21      0.539812  4 H  s          
+     3      0.524795  1 C  px                 6     -0.338580  1 C  s          
+    22      0.270220  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.228334D-01
+              MO Center= -7.7D-02,  1.1D+00, -2.2D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.847224  1 C  py                 8     -0.713731  1 C  py         
+    19      0.681746  3 H  s                 20     -0.470253  3 H  s          
+     5      0.206318  1 C  pz                 7     -0.204521  1 C  px         
+    21      0.187998  4 H  s          
+
+
+ center of mass
+ --------------
+ x =   1.93615715 y =   0.20840024 z =   3.24717117
+
+ moments of inertia (a.u.)
+ ------------------
+        5185.128613032651          12.462036012703        -241.529553731066
+          12.462036012703         680.006897730501        -661.963099543698
+        -241.529553731066        -661.963099543698        4790.749098079625
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.11   1.99  0.48  0.98  1.41  1.25
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.20   0.05  0.15
+    4 H    1     0.72   0.48  0.24
+    5 H    1     0.97   0.21  0.75
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -4.627941      0.000000     62.816644
+     1   0 1 0     -1.844349      0.000000      6.913360
+     1   0 0 1     -9.896167      0.000000    104.455488
+
+     2   2 0 0    -34.745447      0.000000    202.050826
+     2   1 1 0    -13.474139      0.000000      1.957157
+     2   1 0 1    -25.117226      0.000000    331.633579
+     2   0 2 0   -206.953106      0.000000   2235.822136
+     2   0 1 1    -52.872095      0.000000    327.768133
+     2   0 0 2    -70.820714      0.000000    618.251559
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.580593   0.757641  -1.267685    0.045616  -0.009395   0.039682
+   2 F       2.698697  12.550436   6.477064    0.000025   0.000067   0.000062
+   3 H       0.621544   4.690982   1.470572    0.003821   0.016922   0.007820
+   4 H       0.652458   1.066953  -2.932981    0.002455   0.005563  -0.006560
+   5 H      -3.995124  -0.347027  -3.858687   -0.051936  -0.013058  -0.041081
+   6 Cl      2.631356  -6.823372   3.475831    0.000018  -0.000099   0.000077
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     9
+ neb: final energy  -595.09698726061151     
+ neb: sum0a,sum0b,sum0,sum0_old=  0.20884579607414477       0.22913107161066215       0.22913107161066215       0.20884579607414477                         2 F   1.2500000000000002E-002
+ neb: |<s|s>|,<g|s>=   4.5699649459721763E-002  0.20884579607414477     
+ neb: s=g and itm reset to 0
+ neb: sum,sum0,sum0_old=  0.20884579607414477       0.22913107161066215       0.20884579607414477     
+ neb: |<s|s>|,<g|s>=   4.5699649459721763E-002  0.20884579607414477     
+ neb: taking fixed point step, running internal beads
+ neb: running bead                     2
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.47766085    1.02123149   -0.72581944     2.000
+     2   -0.01106256    4.41413129    1.56375088     1.720
+     3    0.25516333    2.12797276    0.57733560     1.300
+     4    0.50341541    0.98715756   -2.34858315     1.300
+     5   -2.27123471    0.77923833   -0.26054248     1.300
+     6    0.66838522   -1.53630383    0.74093344     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     24,     0 )       0
+    3 (      5,     0 )       0
+    4 (     14,     0 )       0
+    5 (     13,     0 )       0
+    6 (     24,     0 )       0
+ number of -cosmo- surface points =       98
+ molecular surface =     90.185 angstrom**2
+ molecular volume  =     55.829 angstrom**3
+ G(cav/disp)       =      1.311 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     504.5s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     504.5s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5276969744  4.41D-03  1.08D-03    504.6
+                 2     -595.5276977881  7.41D-05  5.63D-05    504.7
+                 3     -595.5276977887  1.24D-05  9.67D-06    504.9
+                 4     -595.5276977923  2.11D-06  1.64D-06    505.1
+                 5     -595.5276977874  3.66D-07  2.71D-07    505.2
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5276977874
+ (electrostatic) solvation energy =       595.5276977874 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.527697787358
+      One-electron energy =  -1044.050484696568
+      Two-electron energy =    339.889689336937
+ Nuclear repulsion energy =    101.705034880132
+             COSMO energy =      6.928062692140
+
+        Time for solution =      0.7s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0520
+    2  -25.8302
+    3  -11.1081
+    4  -10.4536
+    5   -7.9180
+    6   -7.9131
+    7   -7.9129
+    8   -1.2809
+    9   -1.1574
+   10   -0.8700
+   11   -0.6530
+   12   -0.6174
+   13   -0.5005
+   14   -0.4243
+   15   -0.4151
+   16   -0.3707
+   17   -0.3679
+   18   -0.2902
+   19    0.2860
+   20    0.3338
+   21    0.3847
+   22    0.5073
+   23    0.7643
+   24    0.8286
+   25    0.8356
+   26    0.8900
+   27    0.9410
+   28    1.0242
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.280871D+00
+              MO Center= -2.3D-03,  2.2D+00,  7.8D-01, r^2= 5.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.792564  2 F  s                 10     -0.245632  2 F  s          
+    11      0.224692  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.157437D+00
+              MO Center=  1.2D-01, -2.2D-01,  1.3D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.459099  6 Cl s                  6      0.415452  1 C  s          
+    26     -0.365624  6 Cl s                 34      0.300874  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.700337D-01
+              MO Center= -5.4D-03,  3.6D-02, -2.2D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.573802  1 C  s                 34     -0.458753  6 Cl s          
+    30     -0.357956  6 Cl s                 26      0.291292  6 Cl s          
+     1     -0.169864  1 C  s                  2      0.159732  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.530475D-01
+              MO Center= -1.9D-01,  3.8D-01, -4.5D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.269331  1 C  px                 5     -0.249119  1 C  pz         
+    21      0.226455  4 H  s                  7      0.224108  1 C  px         
+     9     -0.213330  1 C  pz                23     -0.187797  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-6.174063D-01
+              MO Center= -1.5D-01,  6.3D-01, -1.8D-02, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      0.207278  3 H  s                  5      0.205893  1 C  pz         
+     3      0.202655  1 C  px                 4      0.185049  1 C  py         
+     9      0.175793  1 C  pz                 7      0.174632  1 C  px         
+     8      0.155677  1 C  py                17     -0.153699  2 F  py         
+    15     -0.152241  2 F  s          
+
+ Vector   13  Occ=2.000000D+00  E=-5.005326D-01
+              MO Center=  1.2D-01, -1.7D-01,  1.6D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.408977  6 Cl py                36      0.261269  6 Cl py         
+    34     -0.216268  6 Cl s                 33     -0.214794  6 Cl pz         
+     4     -0.210540  1 C  py                 8     -0.191432  1 C  py         
+    28     -0.190124  6 Cl py                31     -0.154542  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-4.243417D-01
+              MO Center=  2.6D-01, -1.5D-01,  4.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.445811  6 Cl pz                37      0.410875  6 Cl pz         
+    32      0.250228  6 Cl py                36      0.247025  6 Cl py         
+    17      0.214184  2 F  py                29     -0.206224  6 Cl pz         
+    13      0.180076  2 F  py         
+
+ Vector   15  Occ=2.000000D+00  E=-4.151389D-01
+              MO Center=  2.5D-01, -6.0D-01,  3.1D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.512794  6 Cl px                35      0.486998  6 Cl px         
+    27     -0.237048  6 Cl px                33     -0.233019  6 Cl pz         
+    37     -0.224210  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.706712D-01
+              MO Center= -6.0D-03,  2.3D+00,  8.1D-01, r^2= 5.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18     -0.427172  2 F  pz                16      0.391248  2 F  px         
+    14     -0.338587  2 F  pz                12      0.310647  2 F  px         
+    17      0.268723  2 F  py                13      0.213943  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.679020D-01
+              MO Center= -1.8D-03,  2.3D+00,  8.0D-01, r^2= 6.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.490898  2 F  px                12      0.392968  2 F  px         
+    18      0.349462  2 F  pz                20      0.277329  3 H  s          
+    14      0.273299  2 F  pz                 6     -0.169388  1 C  s          
+    17     -0.160031  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-2.901661D-01
+              MO Center=  3.2D-03,  1.4D+00,  4.6D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.447199  2 F  py                 6      0.360308  1 C  s          
+    13      0.350009  2 F  py                18      0.271654  2 F  pz         
+    36     -0.247152  6 Cl py                 9      0.244758  1 C  pz         
+    32     -0.224975  6 Cl py                 4      0.218854  1 C  py         
+     8      0.213922  1 C  py                14      0.212454  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 2.859731D-01
+              MO Center= -3.2D-02, -6.8D-02, -8.2D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.829155  1 C  s                 34     -1.074615  6 Cl s          
+     8     -1.044213  1 C  py                36     -0.975206  6 Cl py         
+    37      0.607193  6 Cl pz                24     -0.508902  5 H  s          
+    35      0.462484  6 Cl px                22     -0.419189  4 H  s          
+     9      0.392014  1 C  pz                 4     -0.282978  1 C  py         
+
+ Vector   20  Occ=0.000000D+00  E= 3.337896D-01
+              MO Center= -4.1D-01,  4.6D-01, -6.1D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.787692  1 C  s                 24     -1.344544  5 H  s          
+    22     -1.302501  4 H  s                  9     -0.615046  1 C  pz         
+     7     -0.501177  1 C  px                 8      0.263005  1 C  py         
+    36      0.262170  6 Cl py                30      0.258670  6 Cl s          
+    20     -0.172080  3 H  s                  5     -0.150502  1 C  pz         
+
+ Vector   21  Occ=0.000000D+00  E= 3.847196D-01
+              MO Center= -4.9D-01,  4.0D-01, -7.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.970227  4 H  s                 24     -1.937645  5 H  s          
+     7     -1.488029  1 C  px                 9      1.204868  1 C  pz         
+     3     -0.207512  1 C  px                20     -0.184936  3 H  s          
+     5      0.160077  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 5.072520D-01
+              MO Center=  1.9D-01,  7.7D-01,  2.9D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.709763  3 H  s                  6     -1.622676  1 C  s          
+     9     -1.203362  1 C  pz                 8     -0.830185  1 C  py         
+     7     -0.780892  1 C  px                34      0.593040  6 Cl s          
+    15     -0.554609  2 F  s                 30     -0.499897  6 Cl s          
+    24     -0.408772  5 H  s                 17      0.333431  2 F  py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.642939D-01
+              MO Center=  4.7D-01, -1.2D+00,  4.8D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -1.466924  6 Cl s                 30      1.365111  6 Cl s          
+    32     -0.751941  6 Cl py                36      0.561704  6 Cl py         
+    20      0.424031  3 H  s                  8     -0.399302  1 C  py         
+     6     -0.368179  1 C  s                 26     -0.304232  6 Cl s          
+    31      0.233202  6 Cl px                33      0.223762  6 Cl pz         
+
+ Vector   24  Occ=0.000000D+00  E= 8.285661D-01
+              MO Center=  2.6D-01, -8.3D-01,  2.5D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -1.015469  6 Cl pz                33      0.963808  6 Cl pz         
+    35     -0.675464  6 Cl px                31      0.632120  6 Cl px         
+    34      0.443422  6 Cl s                 32      0.318216  6 Cl py         
+    29     -0.273721  6 Cl pz                30     -0.260834  6 Cl s          
+     6     -0.222248  1 C  s                  9     -0.208252  1 C  pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.356308D-01
+              MO Center=  3.8D-01, -8.4D-01,  4.1D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35     -1.024374  6 Cl px                31      1.006976  6 Cl px         
+    37      0.734678  6 Cl pz                33     -0.706754  6 Cl pz         
+    27     -0.286021  6 Cl px                24     -0.253340  5 H  s          
+    22      0.246348  4 H  s                 29      0.200338  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.899954D-01
+              MO Center= -3.0D-01,  6.7D-02, -3.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.429661  6 Cl s                 30     -1.048432  6 Cl s          
+    36      0.804094  6 Cl py                 8      0.673528  1 C  py         
+    20     -0.560794  3 H  s                  9      0.542797  1 C  pz         
+    37     -0.543522  6 Cl pz                35     -0.531617  6 Cl px         
+     7      0.518618  1 C  px                32     -0.473785  6 Cl py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.410059D-01
+              MO Center=  3.0D-01,  2.2D-01,  2.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -1.522741  6 Cl s                 20      1.441906  3 H  s          
+    36     -1.345372  6 Cl py                30      0.973649  6 Cl s          
+     7      0.750325  1 C  px                32      0.724996  6 Cl py         
+     3     -0.395086  1 C  px                15     -0.378437  2 F  s          
+    19     -0.338215  3 H  s                 24      0.272829  5 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.024178D+00
+              MO Center= -3.7D-02,  6.7D-01, -3.7D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.216942  1 C  pz                 7     -1.002705  1 C  px         
+     8     -0.935160  1 C  py                34     -0.707952  6 Cl s          
+     4      0.579541  1 C  py                 5     -0.581935  1 C  pz         
+    21      0.573815  4 H  s                 22      0.532217  4 H  s          
+    36     -0.500076  6 Cl py                24     -0.450084  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.23055372 y =   0.67136957 z =   0.65024441
+
+ moments of inertia (a.u.)
+ ------------------
+         489.054928813072          54.103324986193         -10.359732860919
+          54.103324986193          68.983874579580         -51.017422375370
+         -10.359732860919         -51.017422375370         460.500819692009
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.98   1.99  0.38  1.75  1.26  1.61
+    2 F    9     9.80   1.98  0.42  2.48  1.56  3.35
+    3 H    1     0.54   0.46  0.08
+    4 H    1     0.76   0.50  0.25
+    5 H    1     0.75   0.51  0.23
+    6 Cl  17    17.18   2.00  1.96  5.91  1.10  3.07  0.86  2.27
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.353156      0.000000      6.884364
+     1   0 1 0     -2.562460      0.000000     23.631774
+     1   0 0 1     -1.621524      0.000000     20.282920
+
+     2   2 0 0    -19.373557      0.000000     14.441663
+     2   1 1 0      0.684620      0.000000    -21.552528
+     2   1 0 1     -0.799275      0.000000      9.900129
+     2   0 2 0    -36.921436      0.000000    227.852339
+     2   0 1 1     -4.956328      0.000000     37.032064
+     2   0 0 2    -21.756142      0.000000     40.418476
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.477661   1.021231  -0.725819   -0.003175   0.027013   0.045037
+   2 F      -0.011063   4.414131   1.563751   -0.005166  -0.075697  -0.049865
+   3 H       0.255163   2.127973   0.577336   -0.016163  -0.092575  -0.020592
+   4 H       0.503415   0.987158  -2.348583    0.001011  -0.017058   0.074113
+   5 H      -2.271235   0.779238  -0.260542    0.090663  -0.017178   0.024000
+   6 Cl      0.668385  -1.536304   0.740933   -0.067170   0.175494  -0.072694
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     2
+ neb: final energy  -595.52769778735842     
+ neb: running bead                     3
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.59959318    1.01597616   -1.16284248     2.000
+     2    0.48121878    4.75934899    2.77341434     1.720
+     3   -0.16654639    2.64926229   -0.09790576     1.300
+     4    0.81895650    0.93701936   -2.55247416     1.300
+     5   -2.29177723    0.70015473   -0.15619927     1.300
+     6    0.77315474   -1.83574924    1.22756884     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     22,     0 )       0
+    2 (     28,     0 )       0
+    3 (      8,     0 )       0
+    4 (     12,     0 )       0
+    5 (     13,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      109
+ molecular surface =    105.728 angstrom**2
+ molecular volume  =     65.217 angstrom**3
+ G(cav/disp)       =      1.389 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     505.4s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     505.4s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5891721896  1.31D-03  3.20D-04    505.4
+                 2     -595.5891723300  1.88D-05  1.00D-05    505.7
+                 3     -595.5891723302  3.15D-06  2.48D-06    505.8
+                 4     -595.5891723324  7.29D-07  6.04D-07    505.9
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5891723324
+ (electrostatic) solvation energy =       595.5891723324 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.589172332393
+      One-electron energy =  -1010.076557377828
+      Two-electron energy =    322.966743782651
+ Nuclear repulsion energy =     84.638258098593
+             COSMO energy =      6.882383164190
+
+        Time for solution =      0.6s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0592
+    2  -25.8081
+    3  -11.2333
+    4  -10.4506
+    5   -7.9141
+    6   -7.9116
+    7   -7.9115
+    8   -1.2349
+    9   -1.0662
+   10   -0.9319
+   11   -0.6827
+   12   -0.5598
+   13   -0.4458
+   14   -0.4261
+   15   -0.4170
+   16   -0.3454
+   17   -0.3449
+   18   -0.3284
+   19    0.1222
+   20    0.2545
+   21    0.3812
+   22    0.4257
+   23    0.7299
+   24    0.8095
+   25    0.8403
+   26    0.8793
+   27    0.9270
+   28    1.0488
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.234893D+00
+              MO Center=  2.5D-01,  2.5D+00,  1.5D+00, r^2= 3.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.828513  2 F  s                 10     -0.253188  2 F  s          
+    11      0.229354  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.066178D+00
+              MO Center=  1.6D-01, -4.4D-01,  2.6D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.472667  6 Cl s                 34      0.397150  6 Cl s          
+    26     -0.379695  6 Cl s                  6      0.358388  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.319415D-01
+              MO Center= -6.1D-02,  1.4D-01, -1.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.540817  1 C  s                 34     -0.366007  6 Cl s          
+    30     -0.330375  6 Cl s                 26      0.274967  6 Cl s          
+     2      0.182638  1 C  s                  1     -0.176185  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.827052D-01
+              MO Center= -2.6D-01,  4.7D-01, -6.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.309209  1 C  px                 7      0.277614  1 C  px         
+     5     -0.254434  1 C  pz                21      0.235236  4 H  s          
+     9     -0.230923  1 C  pz                23     -0.203507  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.597623D-01
+              MO Center= -2.1D-01,  5.5D-01, -2.9D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.316276  1 C  py                 8      0.273624  1 C  py         
+    19      0.237027  3 H  s                 20      0.178336  3 H  s          
+     5      0.172635  1 C  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-4.458310D-01
+              MO Center=  2.3D-01, -6.6D-01,  3.7D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.465881  6 Cl py                36      0.416305  6 Cl py         
+    28     -0.220163  6 Cl py                33     -0.207315  6 Cl pz         
+    37     -0.176697  6 Cl pz                 9      0.163343  1 C  pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.261176D-01
+              MO Center=  4.0D-01, -9.3D-01,  6.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.394821  6 Cl pz                31      0.389608  6 Cl px         
+    37     -0.370692  6 Cl pz                35      0.368324  6 Cl px         
+    29      0.184139  6 Cl pz                32     -0.183867  6 Cl py         
+    27     -0.181782  6 Cl px                36     -0.174828  6 Cl py         
+
+ Vector   15  Occ=2.000000D+00  E=-4.169590D-01
+              MO Center=  3.1D-01, -7.1D-01,  5.3D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.415068  6 Cl px                35      0.392147  6 Cl px         
+    33      0.306879  6 Cl pz                37      0.285737  6 Cl pz         
+    32      0.204011  6 Cl py                27     -0.193522  6 Cl px         
+    36      0.194236  6 Cl py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.454257D-01
+              MO Center=  2.5D-01,  2.5D+00,  1.5D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.618850  2 F  px                12      0.490125  2 F  px         
+    18     -0.169106  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.449129D-01
+              MO Center=  2.6D-01,  2.5D+00,  1.5D+00, r^2= 4.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.534698  2 F  py                13      0.423132  2 F  py         
+    18     -0.326566  2 F  pz                14     -0.259279  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.283558D-01
+              MO Center=  2.1D-01,  2.3D+00,  1.3D+00, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.487501  2 F  pz                14      0.394201  2 F  pz         
+    17      0.327681  2 F  py                20     -0.322812  3 H  s          
+     6      0.283461  1 C  s                 13      0.266257  2 F  py         
+     8      0.209030  1 C  py         
+
+ Vector   19  Occ=0.000000D+00  E= 1.222051D-01
+              MO Center= -1.5D-01,  1.9D-01, -3.1D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.563040  1 C  pz                 8     -0.510097  1 C  py         
+    36     -0.450027  6 Cl py                 7      0.408257  1 C  px         
+    37      0.363342  6 Cl pz                 6      0.319576  1 C  s          
+    34     -0.313035  6 Cl s                  4     -0.240377  1 C  py         
+     5      0.235872  1 C  pz                32     -0.219791  6 Cl py         
+
+ Vector   20  Occ=0.000000D+00  E= 2.544970D-01
+              MO Center= -4.2D-01,  3.9D-01, -6.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.739577  1 C  s                 24     -1.187459  5 H  s          
+    22     -1.119421  4 H  s                  8     -0.330796  1 C  py         
+     9     -0.171085  1 C  pz                 7     -0.153674  1 C  px         
+
+ Vector   21  Occ=0.000000D+00  E= 3.811692D-01
+              MO Center= -3.7D-01,  3.6D-01, -8.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      2.007932  4 H  s                 24     -1.933531  5 H  s          
+     7     -1.488990  1 C  px                 9      1.171179  1 C  pz         
+     3     -0.250518  1 C  px                 5      0.182826  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 4.257448D-01
+              MO Center= -1.1D-01,  1.3D+00, -1.1D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.047535  3 H  s                  6     -1.463346  1 C  s          
+     8     -0.953399  1 C  py                 9     -0.641161  1 C  pz         
+     7     -0.270937  1 C  px                15     -0.225655  2 F  s          
+    18      0.225172  2 F  pz                30     -0.224571  6 Cl s          
+     4     -0.218798  1 C  py                34      0.176444  6 Cl s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.299062D-01
+              MO Center=  5.6D-01, -1.2D+00,  8.0D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.662863  6 Cl s                 34     -1.599828  6 Cl s          
+    32     -0.391070  6 Cl py                26     -0.382673  6 Cl s          
+    36      0.306432  6 Cl py                20      0.277793  3 H  s          
+    33      0.245977  6 Cl pz                31      0.209226  6 Cl px         
+     6     -0.206980  1 C  s                 37     -0.190388  6 Cl pz         
+
+ Vector   24  Occ=0.000000D+00  E= 8.095342D-01
+              MO Center=  2.5D-01, -6.1D-01,  3.9D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.762319  6 Cl pz                37     -0.697169  6 Cl pz         
+    32      0.643458  6 Cl py                36     -0.573667  6 Cl py         
+    31      0.424591  6 Cl px                35     -0.378737  6 Cl px         
+    19      0.248478  3 H  s                  5      0.232812  1 C  pz         
+     9     -0.228094  1 C  pz                 4      0.221878  1 C  py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.403078D-01
+              MO Center=  4.2D-01, -9.6D-01,  6.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.007823  6 Cl px                35     -0.980268  6 Cl px         
+    37      0.704302  6 Cl pz                33     -0.687993  6 Cl pz         
+    24     -0.330904  5 H  s                 27     -0.287650  6 Cl px         
+    22      0.202351  4 H  s                 29      0.196337  6 Cl pz         
+    36     -0.195857  6 Cl py                32      0.170112  6 Cl py         
+
+ Vector   26  Occ=0.000000D+00  E= 8.793193D-01
+              MO Center=  1.2D-01, -3.4D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.170537  6 Cl py                34      0.998592  6 Cl s          
+    32     -0.884951  6 Cl py                 9     -0.700558  1 C  pz         
+    30     -0.703098  6 Cl s                 35     -0.520184  6 Cl px         
+     8      0.503856  1 C  py                37     -0.451607  6 Cl pz         
+     5      0.431005  1 C  pz                31      0.384473  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.270012D-01
+              MO Center= -2.0D-01, -4.4D-02, -3.9D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.068929  1 C  py                37     -0.752973  6 Cl pz         
+    34      0.706870  6 Cl s                  4     -0.552046  1 C  py         
+    33      0.522313  6 Cl pz                35     -0.519248  6 Cl px         
+    30     -0.505699  6 Cl s                 19     -0.455653  3 H  s          
+     7      0.417566  1 C  px                22     -0.367584  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.048811D+00
+              MO Center= -3.3D-01,  4.9D-01, -5.5D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.754208  1 C  py                 4     -0.684997  1 C  py         
+     7     -0.593253  1 C  px                 3      0.530305  1 C  px         
+     6      0.519810  1 C  s                  5      0.451930  1 C  pz         
+    32      0.415993  6 Cl py                36     -0.372449  6 Cl py         
+    30      0.310047  6 Cl s                 33     -0.305768  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   0.39616058 y =   0.61946976 z =   1.14268194
+
+ moments of inertia (a.u.)
+ ------------------
+         674.120738202966          31.649613551322         -33.950757429803
+          31.649613551322         156.358438909785        -106.174901661260
+         -33.950757429803        -106.174901661260         567.335317608203
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.73   1.99  0.39  1.50  1.19  1.66
+    2 F    9     9.85   1.98  0.42  2.47  1.58  3.40
+    3 H    1     0.69   0.45  0.24
+    4 H    1     0.64   0.46  0.18
+    5 H    1     0.62   0.45  0.17
+    6 Cl  17    17.47   2.00  1.96  5.91  1.09  2.96  0.92  2.64
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -1.074472      0.000000     12.237673
+     1   0 1 0     -2.579861      0.000000     22.008697
+     1   0 0 1     -3.503325      0.000000     36.045765
+
+     2   2 0 0    -19.449570      0.000000     20.353946
+     2   1 1 0     -1.571478      0.000000     -8.449297
+     2   1 0 1     -2.660675      0.000000     30.613592
+     2   0 2 0    -41.114389      0.000000    275.732263
+     2   0 1 1    -11.176339      0.000000     70.638194
+     2   0 0 2    -26.674467      0.000000    109.506497
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.599593   1.015976  -1.162842   -0.031332  -0.014082  -0.072122
+   2 F       0.481219   4.759349   2.773414    0.001809   0.001469   0.007946
+   3 H      -0.166546   2.649262  -0.097906   -0.025148  -0.023388  -0.028566
+   4 H       0.818956   0.937019  -2.552474    0.021092   0.020959   0.041661
+   5 H      -2.291777   0.700155  -0.156199    0.046503   0.017684   0.051416
+   6 Cl      0.773155  -1.835749   1.227569   -0.012926  -0.002642  -0.000335
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     3
+ neb: final energy  -595.58917233239310     
+ neb: running bead                     4
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.58783167    1.00117432   -1.09678218     2.000
+     2    1.08459564    6.07392731    3.34412106     1.720
+     3   -0.26383208    2.74865995    0.09223435     1.300
+     4    0.76603011    0.96242944   -2.66798858     1.300
+     5   -2.63752131    0.67805259   -0.76677122     1.300
+     6    0.98428628   -2.63459134    1.48896142     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     23,     0 )       0
+    2 (     31,     0 )       0
+    3 (     15,     0 )       0
+    4 (     12,     0 )       0
+    5 (     16,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      125
+ molecular surface =    117.140 angstrom**2
+ molecular volume  =     71.460 angstrom**3
+ G(cav/disp)       =      1.446 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     506.2s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     506.2s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5804336236  1.30D-03  5.08D-04    506.2
+                 2     -595.5804337700  2.11D-05  1.19D-05    506.4
+                 3     -595.5804337634  3.29D-06  1.91D-06    506.6
+                 4     -595.5804337647  6.46D-07  5.18D-07    506.7
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5804337647
+ (electrostatic) solvation energy =       595.5804337647 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.580433764690
+      One-electron energy =   -978.595730747370
+      Two-electron energy =    307.377399737906
+ Nuclear repulsion energy =     69.306355977985
+             COSMO energy =      6.331541266788
+
+        Time for solution =      0.5s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0509
+    2  -25.7713
+    3  -11.3146
+    4  -10.4387
+    5   -7.9019
+    6   -7.9004
+    7   -7.9004
+    8   -1.2085
+    9   -1.0163
+   10   -0.9564
+   11   -0.6694
+   12   -0.5887
+   13   -0.4220
+   14   -0.4159
+   15   -0.4151
+   16   -0.3188
+   17   -0.3187
+   18   -0.3125
+   19    0.0383
+   20    0.2504
+   21    0.3102
+   22    0.3384
+   23    0.7149
+   24    0.7936
+   25    0.8142
+   26    0.8761
+   27    0.9350
+   28    0.9991
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.208460D+00
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.840038  2 F  s                 10     -0.254252  2 F  s          
+    11      0.226370  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.016256D+00
+              MO Center=  3.0D-01, -8.7D-01,  4.3D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.498503  6 Cl s                 34      0.452242  6 Cl s          
+    26     -0.402898  6 Cl s                  6      0.309426  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.564331D-01
+              MO Center= -1.3D-01,  1.5D-01, -2.4D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.548095  1 C  s                 34     -0.299762  6 Cl s          
+    30     -0.287054  6 Cl s                 26      0.240296  6 Cl s          
+     2      0.202952  1 C  s                  1     -0.184305  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.694033D-01
+              MO Center= -3.2D-01,  5.0D-01, -7.4D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.346167  1 C  px                 7      0.283081  1 C  px         
+    21      0.238729  4 H  s                  5     -0.231099  1 C  pz         
+    23     -0.203450  5 H  s                  9     -0.187616  1 C  pz         
+
+ Vector   12  Occ=2.000000D+00  E=-5.886976D-01
+              MO Center= -3.4D-01,  7.2D-01, -4.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.295066  1 C  py                19      0.253523  3 H  s          
+     8      0.243067  1 C  py                 5      0.240797  1 C  pz         
+    20      0.199704  3 H  s                  9      0.193989  1 C  pz         
+     3      0.163973  1 C  px                23     -0.150724  5 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-4.219853D-01
+              MO Center=  3.9D-01, -1.1D+00,  5.7D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.442034  6 Cl py                36      0.428865  6 Cl py         
+    33     -0.217611  6 Cl pz                28     -0.210280  6 Cl py         
+    37     -0.211076  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.158866D-01
+              MO Center=  5.2D-01, -1.4D+00,  7.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.477939  6 Cl px                35      0.456531  6 Cl px         
+    33     -0.329961  6 Cl pz                37     -0.314916  6 Cl pz         
+    27     -0.223922  6 Cl px                29      0.154596  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.150868D-01
+              MO Center=  5.1D-01, -1.4D+00,  7.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.397413  6 Cl pz                37      0.379914  6 Cl pz         
+    32      0.303514  6 Cl py                31      0.291923  6 Cl px         
+    36      0.288321  6 Cl py                35      0.279133  6 Cl px         
+    29     -0.186406  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.187885D-01
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 4.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.618808  2 F  px                12      0.483505  2 F  px         
+    18     -0.150489  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.187207D-01
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.461086  2 F  py                18     -0.456463  2 F  pz         
+    13      0.360301  2 F  py                14     -0.356645  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.125166D-01
+              MO Center=  5.6D-01,  3.2D+00,  1.7D+00, r^2= 6.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.432165  2 F  py                18      0.429132  2 F  pz         
+    13      0.335697  2 F  py                14      0.333175  2 F  pz         
+    20     -0.238939  3 H  s                 16      0.192259  2 F  px         
+     6      0.176066  1 C  s          
+
+ Vector   19  Occ=0.000000D+00  E= 3.828619D-02
+              MO Center= -1.2D-01,  1.2D-01, -2.8D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.496598  1 C  py                 9     -0.416967  1 C  pz         
+     6     -0.323927  1 C  s                 36      0.305277  6 Cl py         
+     4      0.284961  1 C  py                 7     -0.269989  1 C  px         
+     5     -0.237519  1 C  pz                32      0.211102  6 Cl py         
+    37     -0.209973  6 Cl pz                 3     -0.153498  1 C  px         
+
+ Vector   20  Occ=0.000000D+00  E= 2.503936D-01
+              MO Center= -5.5D-01,  4.6D-01, -8.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.730703  1 C  s                 24     -1.212069  5 H  s          
+    22     -1.123305  4 H  s                  9     -0.394092  1 C  pz         
+     7     -0.275418  1 C  px                20     -0.203241  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.101572D-01
+              MO Center= -1.7D-01,  1.3D+00, -1.7D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.770111  3 H  s                  6     -0.945918  1 C  s          
+     8     -0.877046  1 C  py                 9     -0.534537  1 C  pz         
+     7     -0.376617  1 C  px                24     -0.299342  5 H  s          
+     4     -0.236063  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 3.383616D-01
+              MO Center= -4.3D-01,  4.4D-01, -1.0D+00, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.685282  4 H  s                 24     -1.526469  5 H  s          
+     7     -1.304834  1 C  px                 9      0.867218  1 C  pz         
+    20     -0.278100  3 H  s                  3     -0.273967  1 C  px         
+     5      0.179757  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.148621D-01
+              MO Center=  5.7D-01, -1.6D+00,  8.5D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.755498  6 Cl s                 34     -1.641844  6 Cl s          
+    26     -0.412278  6 Cl s                 32     -0.251672  6 Cl py         
+    36      0.218209  6 Cl py                 4     -0.169875  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 7.935870D-01
+              MO Center=  2.2D-01, -7.4D-01,  3.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.754627  6 Cl pz                37     -0.680011  6 Cl pz         
+    32      0.521213  6 Cl py                36     -0.461713  6 Cl py         
+     9     -0.406051  1 C  pz                31      0.372624  6 Cl px         
+     5      0.338630  1 C  pz                35     -0.335804  6 Cl px         
+     8     -0.320422  1 C  py                19      0.280480  3 H  s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.141750D-01
+              MO Center=  4.4D-01, -1.1D+00,  6.3D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.003096  6 Cl px                35     -0.921003  6 Cl px         
+    33     -0.567826  6 Cl pz                37      0.527160  6 Cl pz         
+     7     -0.476494  1 C  px                27     -0.290984  6 Cl px         
+     9      0.287460  1 C  pz                21      0.208607  4 H  s          
+    24     -0.195003  5 H  s                  3      0.190024  1 C  px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.760898D-01
+              MO Center=  1.9D-01, -7.4D-01,  2.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -1.076606  6 Cl py                32      1.017348  6 Cl py         
+     9      0.468741  1 C  pz                34     -0.402992  6 Cl s          
+    21      0.378684  4 H  s                 23      0.351584  5 H  s          
+    30      0.341278  6 Cl s                 28     -0.288034  6 Cl py         
+    35      0.265620  6 Cl px                 5     -0.249320  1 C  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.349774D-01
+              MO Center=  2.8D-02, -4.0D-01, -7.7D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -0.745147  6 Cl pz                 8      0.715797  1 C  py         
+    33      0.692213  6 Cl pz                 9      0.527773  1 C  pz         
+    35     -0.504231  6 Cl px                 5     -0.471811  1 C  pz         
+    31      0.465500  6 Cl px                 7      0.442290  1 C  px         
+    19     -0.409047  3 H  s                  3     -0.357665  1 C  px         
+
+ Vector   28  Occ=0.000000D+00  E= 9.991098D-01
+              MO Center= -2.4D-01,  5.2D-01, -5.4D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.935963  1 C  py                 4     -0.783816  1 C  py         
+     9     -0.655288  1 C  pz                 5      0.558874  1 C  pz         
+     7      0.436365  1 C  px                21     -0.337191  4 H  s          
+    32      0.329643  6 Cl py                 6      0.321243  1 C  s          
+    19     -0.297899  3 H  s                 24      0.256443  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.66413172 y =   0.57549548 z =   1.43599232
+
+ moments of inertia (a.u.)
+ ------------------
+        1111.745663941372           0.745201868036         -62.051631654269
+           0.745201868036         207.550676711050        -175.670958618242
+         -62.051631654269        -175.670958618242         979.427938326239
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.41   1.99  0.41  1.39  1.16  1.46
+    2 F    9     9.95   1.98  0.41  2.48  1.60  3.47
+    3 H    1     0.71   0.44  0.27
+    4 H    1     0.65   0.44  0.20
+    5 H    1     0.65   0.44  0.21
+    6 Cl  17    17.65   2.00  1.96  5.91  1.08  2.92  0.95  2.83
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -2.122900      0.000000     20.831914
+     1   0 1 0     -3.279209      0.000000     20.273481
+     1   0 0 1     -4.896666      0.000000     45.486215
+
+     2   2 0 0    -20.169518      0.000000     36.743265
+     2   1 1 0     -5.266155      0.000000      9.898085
+     2   1 0 1     -4.545794      0.000000     61.380386
+     2   0 2 0    -58.243025      0.000000    464.986810
+     2   0 1 1    -17.988548      0.000000    106.697289
+     2   0 0 2    -30.598834      0.000000    153.269610
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.587832   1.001174  -1.096782    0.001097  -0.048781  -0.049929
+   2 F       1.084596   6.073927   3.344121    0.004804   0.010247   0.011217
+   3 H      -0.263832   2.748660   0.092234   -0.017184   0.028553  -0.001827
+   4 H       0.766030   0.962429  -2.667989    0.024635   0.023370  -0.008097
+   5 H      -2.637521   0.678053  -0.766771   -0.026332   0.022209   0.025873
+   6 Cl      0.984286  -2.634591   1.488961    0.012979  -0.035598   0.022763
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     4
+ neb: final energy  -595.58043376469016     
+ neb: running bead                     5
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.55500746    0.95461407   -1.05435425     2.000
+     2    1.05025818    7.51535357    3.51340653     1.720
+     3   -0.03591729    2.94148919    0.39209426     1.300
+     4    0.75067956    0.97617782   -2.68091604     1.300
+     5   -2.67245302    0.37569940   -1.90733355     1.300
+     6    1.01072201   -3.08562682    1.48463967     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     21,     0 )       0
+    2 (     32,     0 )       0
+    3 (     17,     0 )       0
+    4 (     14,     0 )       0
+    5 (     17,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      129
+ molecular surface =    127.915 angstrom**2
+ molecular volume  =     77.182 angstrom**3
+ G(cav/disp)       =      1.500 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     506.9s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     506.9s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5179096038  1.31D-03  4.21D-04    506.9
+                 2     -595.5179097704  7.31D-05  5.25D-05    507.2
+                 3     -595.5179097744  2.00D-05  1.54D-05    507.4
+                 4     -595.5179097697  5.68D-06  4.44D-06    507.6
+                 5     -595.5179097756  1.62D-06  1.28D-06    507.7
+                 6     -595.5179097804  4.64D-07  3.58D-07    507.8
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5179097804
+ (electrostatic) solvation energy =       595.5179097804 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.517909780356
+      One-electron energy =   -962.784523082642
+      Two-electron energy =    299.650371903311
+ Nuclear repulsion energy =     61.668658319329
+             COSMO energy =      5.947583079647
+
+        Time for solution =      0.9s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0449
+    2  -25.7521
+    3  -11.3533
+    4  -10.4324
+    5   -7.8956
+    6   -7.8942
+    7   -7.8942
+    8   -1.1972
+    9   -1.0010
+   10   -0.9378
+   11   -0.6008
+   12   -0.5869
+   13   -0.4124
+   14   -0.4110
+   15   -0.4106
+   16   -0.3064
+   17   -0.3064
+   18   -0.3047
+   19    0.0098
+   20    0.1937
+   21    0.2674
+   22    0.2963
+   23    0.7116
+   24    0.8002
+   25    0.8176
+   26    0.8848
+   27    0.9337
+   28    1.0042
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.197215D+00
+              MO Center=  5.6D-01,  4.0D+00,  1.9D+00, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.842722  2 F  s                 10     -0.254355  2 F  s          
+    11      0.224788  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.001004D+00
+              MO Center=  4.5D-01, -1.4D+00,  6.2D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.543672  6 Cl s                 34      0.507917  6 Cl s          
+    26     -0.442546  6 Cl s                  6      0.200594  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.377887D-01
+              MO Center= -1.6D-01,  3.4D-01, -6.0D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.606135  1 C  s                  2      0.216684  1 C  s          
+     1     -0.199304  1 C  s                 34     -0.196136  6 Cl s          
+    30     -0.184550  6 Cl s                 21      0.160829  4 H  s          
+    26      0.155597  6 Cl s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.007550D-01
+              MO Center= -5.2D-01,  4.1D-01, -7.8D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.389898  1 C  px                 7      0.324578  1 C  px         
+    23     -0.226363  5 H  s                 21      0.198162  4 H  s          
+    24     -0.193580  5 H  s                 22      0.151344  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.869265D-01
+              MO Center= -1.8D-01,  8.3D-01, -3.5D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.328672  1 C  pz                 9      0.288969  1 C  pz         
+    19      0.229126  3 H  s                  4      0.217686  1 C  py         
+    20      0.215236  3 H  s                  8      0.206711  1 C  py         
+
+ Vector   13  Occ=2.000000D+00  E=-4.123934D-01
+              MO Center=  4.4D-01, -1.4D+00,  6.3D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.423739  6 Cl pz                37      0.415945  6 Cl pz         
+    32     -0.298581  6 Cl py                36     -0.299566  6 Cl py         
+    29     -0.200707  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.110030D-01
+              MO Center=  5.3D-01, -1.6D+00,  7.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.560951  6 Cl px                35      0.541158  6 Cl px         
+    27     -0.263469  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-4.105995D-01
+              MO Center=  5.2D-01, -1.6D+00,  7.5D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.422705  6 Cl py                36      0.411302  6 Cl py         
+    33      0.369736  6 Cl pz                37      0.353244  6 Cl pz         
+    28     -0.199469  6 Cl py                29     -0.172843  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.064184D-01
+              MO Center=  5.6D-01,  4.0D+00,  1.9D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.596704  2 F  px                12      0.462220  2 F  px         
+    17     -0.222150  2 F  py                13     -0.172130  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.064021D-01
+              MO Center=  5.6D-01,  4.0D+00,  1.9D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.532862  2 F  pz                14      0.412754  2 F  pz         
+    17     -0.293975  2 F  py                16     -0.232273  2 F  px         
+    13     -0.227780  2 F  py                12     -0.179945  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.047236D-01
+              MO Center=  5.5D-01,  4.0D+00,  1.8D+00, r^2= 5.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.535752  2 F  py                13      0.413520  2 F  py         
+    18      0.347534  2 F  pz                14      0.268153  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 9.837644D-03
+              MO Center= -1.4D-01,  8.2D-02, -2.6D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.491446  1 C  py                 6     -0.415291  1 C  s          
+     9     -0.350847  1 C  pz                 4      0.304528  1 C  py         
+    36      0.266483  6 Cl py                 5     -0.220722  1 C  pz         
+    32      0.204462  6 Cl py                 7     -0.169464  1 C  px         
+    37     -0.163855  6 Cl pz         
+
+ Vector   20  Occ=0.000000D+00  E= 1.936949D-01
+              MO Center= -4.5D-01,  1.0D+00, -2.8D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.230023  1 C  s                 20     -1.063542  3 H  s          
+    24     -0.772439  5 H  s                  8      0.479849  1 C  py         
+     7     -0.280023  1 C  px                22     -0.231441  4 H  s          
+     4      0.182686  1 C  py         
+
+ Vector   21  Occ=0.000000D+00  E= 2.673601D-01
+              MO Center= -8.7D-01,  6.1D-01, -6.2D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.347880  5 H  s                 20     -0.895677  3 H  s          
+     7      0.748758  1 C  px                 9      0.623997  1 C  pz         
+     8      0.579585  1 C  py                 6     -0.397503  1 C  s          
+     3      0.230446  1 C  px                 5      0.188785  1 C  pz         
+     4      0.183227  1 C  py                22      0.150223  4 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 2.962762D-01
+              MO Center=  3.4D-01,  5.1D-01, -1.4D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.904281  4 H  s                  6     -1.068425  1 C  s          
+     9      0.819763  1 C  pz                 7     -0.789645  1 C  px         
+     3     -0.202618  1 C  px                 5      0.201930  1 C  pz         
+    24     -0.200999  5 H  s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.116341D-01
+              MO Center=  5.8D-01, -1.7D+00,  8.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.767683  6 Cl s                 34     -1.641767  6 Cl s          
+    26     -0.417732  6 Cl s                 32     -0.197545  6 Cl py         
+     4     -0.183540  1 C  py                36      0.183389  6 Cl py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.001763D-01
+              MO Center=  2.7D-01, -1.0D+00,  4.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.801092  6 Cl px                35     -0.726439  6 Cl px         
+    33     -0.648953  6 Cl pz                37      0.589922  6 Cl pz         
+     7     -0.459112  1 C  px                 9      0.406329  1 C  pz         
+     3      0.330607  1 C  px                21      0.318645  4 H  s          
+     5     -0.275365  1 C  pz                27     -0.233401  6 Cl px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.175916D-01
+              MO Center=  4.6D-01, -1.4D+00,  6.5D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.725067  6 Cl pz                37     -0.674937  6 Cl pz         
+    32      0.665823  6 Cl py                31      0.635549  6 Cl px         
+    36     -0.616696  6 Cl py                35     -0.591640  6 Cl px         
+     9     -0.224818  1 C  pz                29     -0.209992  6 Cl pz         
+    28     -0.192913  6 Cl py                27     -0.184054  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.848157D-01
+              MO Center=  4.0D-01, -1.3D+00,  5.6D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.965393  6 Cl py                36     -0.940079  6 Cl py         
+    33     -0.528488  6 Cl pz                37      0.511092  6 Cl pz         
+    31     -0.390264  6 Cl px                35      0.380851  6 Cl px         
+    28     -0.276941  6 Cl py                30      0.237656  6 Cl s          
+    34     -0.237872  6 Cl s                  4     -0.211137  1 C  py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.337200D-01
+              MO Center= -1.4D-01, -1.3D-01, -2.4D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.870145  1 C  px                 9     -0.845033  1 C  pz         
+    35     -0.552655  6 Cl px                 5      0.532752  1 C  pz         
+     3     -0.524249  1 C  px                31      0.514748  6 Cl px         
+    37      0.465934  6 Cl pz                21     -0.457896  4 H  s          
+    33     -0.448918  6 Cl pz                 6      0.243675  1 C  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.004177D+00
+              MO Center= -3.7D-01,  7.3D-01, -6.6D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.736919  1 C  pz                 4      0.630106  1 C  py         
+     8     -0.614300  1 C  py                 7      0.610469  1 C  px         
+     3     -0.515329  1 C  px                 5     -0.509989  1 C  pz         
+    34     -0.494368  6 Cl s                 23      0.416388  5 H  s          
+    30      0.375669  6 Cl s                 19      0.313606  3 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.67637950 y =   0.73431904 z =   1.47532880
+
+ moments of inertia (a.u.)
+ ------------------
+        1575.371676335582           0.106050348714         -63.848754016398
+           0.106050348714         222.413247889296        -252.431963753359
+         -63.848754016398        -252.431963753359        1426.118002369806
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.33   1.99  0.40  1.28  1.21  1.47
+    2 F    9     9.99   1.98  0.41  2.48  1.61  3.51
+    3 H    1     0.66   0.33  0.33
+    4 H    1     0.66   0.45  0.21
+    5 H    1     0.65   0.37  0.28
+    6 Cl  17    17.70   2.00  1.96  5.91  1.08  2.91  0.95  2.89
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -2.170640      0.000000     21.346862
+     1   0 1 0     -4.359066      0.000000     25.203577
+     1   0 0 1     -5.445043      0.000000     46.337252
+
+     2   2 0 0    -20.577368      0.000000     36.848898
+     2   1 1 0     -5.813099      0.000000     14.463668
+     2   1 0 1     -3.600046      0.000000     65.301056
+     2   0 2 0    -80.063717      0.000000    685.397593
+     2   0 1 1    -23.708041      0.000000    151.543381
+     2   0 0 2    -31.597876      0.000000    166.215811
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.555007   0.954614  -1.054354    0.025095  -0.057165   0.011086
+   2 F       1.050258   7.515354   3.513407    0.001193   0.005486   0.003891
+   3 H      -0.035917   2.941489   0.392094    0.024902   0.081369   0.036053
+   4 H       0.750680   0.976178  -2.680916    0.000643   0.016476  -0.023725
+   5 H      -2.672453   0.375699  -1.907334   -0.065719  -0.010785  -0.049608
+   6 Cl      1.010722  -3.085627   1.484640    0.013885  -0.035382   0.022303
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     5
+ neb: final energy  -595.51790978035615     
+ neb: running bead                     6
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.64635803    0.91664623   -1.17818044     2.000
+     2    1.59749508    8.65438201    4.16074158     1.720
+     3    0.20408200    3.34894837    0.59421088     1.300
+     4    0.77032153    1.00006477   -2.71684671     1.300
+     5   -3.02321923   -0.03414986   -2.31593144     1.300
+     6    1.54524942   -4.07438086    1.75405184     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     22,     0 )       0
+    4 (     12,     0 )       0
+    5 (     20,     0 )       0
+    6 (     30,     0 )       0
+ number of -cosmo- surface points =      142
+ molecular surface =    142.333 angstrom**2
+ molecular volume  =     85.653 angstrom**3
+ G(cav/disp)       =      1.572 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     508.0s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     508.0s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.3740088567  1.38D-03  5.06D-04    508.1
+                 2     -595.3740091044  6.42D-05  2.78D-05    508.3
+                 3     -595.3740091068  9.09D-06  5.12D-06    508.5
+                 4     -595.3740091306  2.02D-06  1.39D-06    508.7
+                 5     -595.3740091135  5.66D-07  3.95D-07    508.8
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.3740091135
+ (electrostatic) solvation energy =       595.3740091135 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.374009113517
+      One-electron energy =   -943.141086397695
+      Two-electron energy =    290.295416222575
+ Nuclear repulsion energy =     51.536938649707
+             COSMO energy =      5.934722411896
+
+        Time for solution =      0.8s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9929
+    2  -25.7450
+    3  -11.3986
+    4  -10.3815
+    5   -7.8445
+    6   -7.8442
+    7   -7.8441
+    8   -1.1927
+    9   -0.9560
+   10   -0.9292
+   11   -0.5825
+   12   -0.5341
+   13   -0.3768
+   14   -0.3751
+   15   -0.3733
+   16   -0.3016
+   17   -0.3016
+   18   -0.3013
+   19   -0.0293
+   20    0.0699
+   21    0.1777
+   22    0.2824
+   23    0.7116
+   24    0.8252
+   25    0.8366
+   26    0.8565
+   27    0.9056
+   28    0.9926
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.192691D+00
+              MO Center=  8.5D-01,  4.6D+00,  2.2D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843330  2 F  s                 10     -0.254356  2 F  s          
+    11      0.224311  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.560496D-01
+              MO Center=  7.7D-01, -2.0D+00,  8.4D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.546298  6 Cl s                 34      0.545073  6 Cl s          
+    26     -0.454747  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.292141D-01
+              MO Center= -1.3D-01,  3.8D-01, -8.0D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.619569  1 C  s                  2      0.229571  1 C  s          
+     1     -0.204527  1 C  s                 21      0.191224  4 H  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.824803D-01
+              MO Center= -5.8D-01,  3.9D-01, -8.0D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.360169  1 C  px                 7      0.312642  1 C  px         
+     6     -0.234126  1 C  s                 21      0.218281  4 H  s          
+    24     -0.193379  5 H  s                  5     -0.183560  1 C  pz         
+    22      0.172786  4 H  s                 23     -0.168397  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.340799D-01
+              MO Center= -2.9D-01,  8.3D-01, -3.8D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.304781  1 C  pz                 5      0.288032  1 C  pz         
+     8      0.244046  1 C  py                20      0.244974  3 H  s          
+     4      0.210403  1 C  py                19      0.187694  3 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-3.767623D-01
+              MO Center=  8.2D-01, -2.2D+00,  9.3D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.511327  6 Cl px                31      0.495674  6 Cl px         
+    27     -0.236025  6 Cl px                36      0.200664  6 Cl py         
+    32      0.192780  6 Cl py                37     -0.175931  6 Cl pz         
+    33     -0.169474  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-3.751481D-01
+              MO Center=  8.1D-01, -2.1D+00,  9.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.546422  6 Cl pz                33      0.529113  6 Cl pz         
+    29     -0.252069  6 Cl pz                35      0.162124  6 Cl px         
+    31      0.155347  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.732699D-01
+              MO Center=  7.8D-01, -2.1D+00,  8.9D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.529141  6 Cl py                32      0.507170  6 Cl py         
+    28     -0.242274  6 Cl py                35     -0.208396  6 Cl px         
+    31     -0.199264  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.016210D-01
+              MO Center=  8.5D-01,  4.6D+00,  2.2D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.497986  2 F  px                12      0.384661  2 F  px         
+    17     -0.312927  2 F  py                18      0.281807  2 F  pz         
+    13     -0.241720  2 F  py                14      0.217675  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.016192D-01
+              MO Center=  8.5D-01,  4.6D+00,  2.2D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.472488  2 F  pz                16     -0.398321  2 F  px         
+    14      0.364966  2 F  pz                12     -0.307679  2 F  px         
+    17     -0.208381  2 F  py                13     -0.160964  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.013239D-01
+              MO Center=  8.4D-01,  4.6D+00,  2.2D+00, r^2= 4.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.532753  2 F  py                13      0.411292  2 F  py         
+    18      0.350142  2 F  pz                14      0.270308  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-2.934681D-02
+              MO Center= -2.9D-01,  4.2D-01, -4.1D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8     -0.412644  1 C  py                 6      0.407226  1 C  s          
+     9      0.338657  1 C  pz                20     -0.306337  3 H  s          
+     4     -0.268236  1 C  py                24     -0.233984  5 H  s          
+     5      0.230962  1 C  pz                 7      0.152368  1 C  px         
+
+ Vector   20  Occ=0.000000D+00  E= 6.989000D-02
+              MO Center= -3.8D-01,  1.0D+00, -3.0D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.733233  3 H  s                  6     -0.610677  1 C  s          
+    24      0.466820  5 H  s                  8     -0.459681  1 C  py         
+     4     -0.251126  1 C  py                 7      0.248234  1 C  px         
+    19      0.190095  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 1.777213D-01
+              MO Center= -9.6D-01,  4.3D-01, -8.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.033823  5 H  s                 20     -0.584264  3 H  s          
+     7      0.558732  1 C  px                 9      0.468614  1 C  pz         
+     8      0.426901  1 C  py                 6     -0.341701  1 C  s          
+     3      0.250529  1 C  px                 5      0.200358  1 C  pz         
+     4      0.197967  1 C  py                23      0.157254  5 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 2.824141D-01
+              MO Center=  3.9D-01,  5.3D-01, -1.4D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.894526  4 H  s                  6     -1.185299  1 C  s          
+     7     -0.755701  1 C  px                 9      0.753514  1 C  pz         
+     3     -0.211696  1 C  px                 5      0.193311  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.115695D-01
+              MO Center=  6.7D-01, -1.8D+00,  7.0D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.721358  6 Cl s                 34     -1.579546  6 Cl s          
+    26     -0.413038  6 Cl s                  4     -0.289818  1 C  py         
+     5      0.184579  1 C  pz                 8      0.159715  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.251708D-01
+              MO Center=  6.1D-01, -1.7D+00,  6.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.796865  6 Cl py                36     -0.703185  6 Cl py         
+    33     -0.581544  6 Cl pz                37      0.516177  6 Cl pz         
+    30     -0.500549  6 Cl s                 34      0.483139  6 Cl s          
+     4     -0.417955  1 C  py                 8      0.288573  1 C  py         
+     7     -0.261606  1 C  px                 3      0.241740  1 C  px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.365919D-01
+              MO Center=  3.7D-01, -1.2D+00,  3.8D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.780864  6 Cl px                35     -0.713405  6 Cl px         
+     9      0.606228  1 C  pz                33     -0.564339  6 Cl pz         
+    37      0.520791  6 Cl pz                 7     -0.506908  1 C  px         
+     5     -0.431075  1 C  pz                21      0.336952  4 H  s          
+     3      0.306406  1 C  px                27     -0.227621  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.564812D-01
+              MO Center=  7.8D-01, -2.1D+00,  8.7D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.724954  6 Cl px                32      0.707889  6 Cl py         
+    33      0.678901  6 Cl pz                35     -0.675077  6 Cl px         
+    36     -0.658298  6 Cl py                37     -0.632049  6 Cl pz         
+    27     -0.210195  6 Cl px                28     -0.205299  6 Cl py         
+    29     -0.196839  6 Cl pz                 9     -0.176673  1 C  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.055526D-01
+              MO Center=  2.7D-02, -5.1D-01,  3.6D-02, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.839295  1 C  pz                 7     -0.736011  1 C  px         
+    33      0.544110  6 Cl pz                 5     -0.539032  1 C  pz         
+    31     -0.530767  6 Cl px                37     -0.522556  6 Cl pz         
+    35      0.513096  6 Cl px                21      0.446395  4 H  s          
+     3      0.443750  1 C  px                 6     -0.244216  1 C  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.926114D-01
+              MO Center= -3.8D-01,  6.5D-01, -4.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20     -0.934429  3 H  s                 24      0.895483  5 H  s          
+     7      0.882584  1 C  px                 8      0.858272  1 C  py         
+     9      0.644069  1 C  pz                 4     -0.589029  1 C  py         
+     3     -0.569926  1 C  px                19      0.480768  3 H  s          
+     5     -0.447985  1 C  pz                23     -0.369551  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   1.08078733 y =   0.54052744 z =   1.76506544
+
+ moments of inertia (a.u.)
+ ------------------
+        2257.094423004292           3.346966461202        -103.655915688500
+           3.346966461202         317.663428512508        -354.761220420183
+        -103.655915688500        -354.761220420183        2071.948571491180
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.25   1.99  0.41  1.14  1.28  1.43
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.51
+    3 H    1     0.58   0.21  0.37
+    4 H    1     0.65   0.46  0.19
+    5 H    1     0.60   0.26  0.34
+    6 Cl  17    17.93   2.00  1.96  5.91  1.05  2.92  0.99  3.10
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -3.631664      0.000000     34.719732
+     1   0 1 0     -3.505270      0.000000     18.439704
+     1   0 0 1     -7.057324      0.000000     55.757906
+
+     2   2 0 0    -22.712691      0.000000     75.842014
+     2   1 1 0     -7.407923      0.000000     15.399289
+     2   1 0 1     -6.856051      0.000000    115.497636
+     2   0 2 0   -106.071800      0.000000    973.552995
+     2   0 1 1    -29.503850      0.000000    195.456544
+     2   0 0 2    -37.201631      0.000000    229.536334
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.646358   0.916646  -1.178180    0.042565  -0.063675  -0.012534
+   2 F       1.597495   8.654382   4.160742    0.000228   0.000833   0.000559
+   3 H       0.204082   3.348948   0.594211    0.032855   0.084221   0.040421
+   4 H       0.770322   1.000065  -2.716847    0.000345   0.016192  -0.013866
+   5 H      -3.023219  -0.034150  -2.315931   -0.080440  -0.024602  -0.056228
+   6 Cl      1.545249  -4.074381   1.754052    0.004447  -0.012969   0.041647
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     6
+ neb: final energy  -595.37400911351688     
+ neb: running bead                     7
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.61880704    0.84330272   -1.23695660     2.000
+     2    1.93754671    9.87135710    4.93603207     1.720
+     3    0.35334199    3.73584874    0.91517940     1.300
+     4    0.76702022    0.98058124   -2.72849109     1.300
+     5   -3.33190255   -0.06604887   -2.80192048     1.300
+     6    2.00721655   -4.98981015    2.45942123     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     27,     0 )       0
+    2 (     32,     0 )       0
+    3 (     23,     0 )       0
+    4 (     12,     0 )       0
+    5 (     21,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      147
+ molecular surface =    152.973 angstrom**2
+ molecular volume  =     91.769 angstrom**3
+ G(cav/disp)       =      1.625 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     509.0s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     509.0s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.2641401994  3.33D-03  1.27D-03    509.1
+                 2     -595.2641421023  5.02D-04  2.52D-04    509.2
+                 3     -595.2641421767  1.24D-04  6.21D-05    509.5
+                 4     -595.2641421796  3.90D-05  2.68D-05    509.7
+                 5     -595.2641421815  1.55D-05  1.19D-05    510.0
+                 6     -595.2641421831  6.85D-06  5.39D-06    510.1
+                 7     -595.2641421990  3.12D-06  2.45D-06    510.3
+                 8     -595.2641421985  1.44D-06  1.15D-06    510.5
+                 9     -595.2641421934  6.68D-07  5.30D-07    510.6
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.2641421934
+ (electrostatic) solvation energy =       595.2641421934 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.264142193435
+      One-electron energy =   -929.059861113997
+      Two-electron energy =    283.479602012053
+ Nuclear repulsion energy =     44.290923985628
+             COSMO energy =      6.025192922880
+
+        Time for solution =      1.6s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9802
+    2  -25.7453
+    3  -11.3859
+    4  -10.3696
+    5   -7.8325
+    6   -7.8325
+    7   -7.8325
+    8   -1.1934
+    9   -0.9476
+   10   -0.9100
+   11   -0.5435
+   12   -0.4624
+   13   -0.3698
+   14   -0.3697
+   15   -0.3689
+   16   -0.3022
+   17   -0.3022
+   18   -0.3022
+   19   -0.0549
+   20    0.0374
+   21    0.1104
+   22    0.3033
+   23    0.7238
+   24    0.8325
+   25    0.8597
+   26    0.8649
+   27    0.8899
+   28    0.9762
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.193356D+00
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843398  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224245  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.476347D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 8.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.564210  6 Cl s                 30      0.554936  6 Cl s          
+    26     -0.465172  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.099885D-01
+              MO Center= -9.6D-02,  4.8D-01, -9.5D-01, r^2= 8.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.615881  1 C  s                  2      0.238426  1 C  s          
+    21      0.219674  4 H  s                  1     -0.206891  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.434666D-01
+              MO Center= -5.7D-01,  4.3D-01, -7.3D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6     -0.357128  1 C  s                  3      0.326533  1 C  px         
+     7      0.283888  1 C  px                 5     -0.237065  1 C  pz         
+    21      0.218971  4 H  s                 24     -0.190766  5 H  s          
+     9     -0.183104  1 C  pz                22      0.178197  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-4.624049D-01
+              MO Center= -4.2D-01,  7.5D-01, -4.9D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.303686  1 C  pz                20      0.268765  3 H  s          
+     5      0.257373  1 C  pz                 8      0.226422  1 C  py         
+    24     -0.219339  5 H  s                  7      0.191645  1 C  px         
+     4      0.178092  1 C  py                19      0.157378  3 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-3.697903D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.433560  6 Cl pz                33      0.411759  6 Cl pz         
+    35     -0.387839  6 Cl px                31     -0.368863  6 Cl px         
+    29     -0.196955  6 Cl pz                27      0.176380  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-3.696636D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.350389  6 Cl py                35      0.339222  6 Cl px         
+    32      0.333261  6 Cl py                31      0.322582  6 Cl px         
+    37      0.317166  6 Cl pz                33      0.301611  6 Cl pz         
+    28     -0.159355  6 Cl py                27     -0.154255  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.688852D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.463503  6 Cl py                32      0.439166  6 Cl py         
+    35     -0.269962  6 Cl px                31     -0.256177  6 Cl px         
+    37     -0.223556  6 Cl pz                33     -0.211275  6 Cl pz         
+    28     -0.210181  6 Cl py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.022426D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.410521  2 F  pz                16      0.398216  2 F  px         
+    14      0.316980  2 F  pz                17     -0.313622  2 F  py         
+    12      0.307479  2 F  px                13     -0.242163  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.022423D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.506357  2 F  px                12      0.390980  2 F  px         
+    18     -0.388658  2 F  pz                14     -0.300100  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.022253D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.555955  2 F  py                13      0.429256  2 F  py         
+    18      0.325385  2 F  pz                14      0.251230  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-5.486277D-02
+              MO Center= -3.5D-01,  9.1D-01, -2.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.527409  3 H  s                  6     -0.444694  1 C  s          
+    24      0.361505  5 H  s                  9     -0.253186  1 C  pz         
+     8      0.233937  1 C  py                19      0.203993  3 H  s          
+     5     -0.199346  1 C  pz                 4      0.150573  1 C  py         
+
+ Vector   20  Occ=0.000000D+00  E= 3.742586D-02
+              MO Center= -2.8D-01,  7.7D-01, -4.4D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.598004  1 C  py                20     -0.463893  3 H  s          
+     4      0.358007  1 C  py                 7     -0.243206  1 C  px         
+     6      0.213945  1 C  s                 24     -0.213705  5 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 1.104365D-01
+              MO Center= -9.9D-01,  3.9D-01, -9.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.824937  5 H  s                  7      0.476560  1 C  px         
+     9      0.398816  1 C  pz                20     -0.394961  3 H  s          
+     3      0.268956  1 C  px                 8      0.261744  1 C  py         
+     6     -0.247378  1 C  s                  5      0.215134  1 C  pz         
+    23      0.188856  5 H  s                  4      0.156830  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 3.033252D-01
+              MO Center=  4.2D-01,  5.2D-01, -1.5D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.985157  4 H  s                  6     -1.290237  1 C  s          
+     9      0.784249  1 C  pz                 7     -0.744998  1 C  px         
+     3     -0.202295  1 C  px                 5      0.193190  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.238279D-01
+              MO Center=  9.8D-01, -2.5D+00,  1.2D+00, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.816205  6 Cl s                 34     -1.673309  6 Cl s          
+    26     -0.434100  6 Cl s                  4     -0.169819  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.325100D-01
+              MO Center=  7.6D-01, -2.0D+00,  8.9D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.825784  6 Cl py                36     -0.749793  6 Cl py         
+    33     -0.513275  6 Cl pz                37      0.465972  6 Cl pz         
+     4     -0.434608  1 C  py                31     -0.376236  6 Cl px         
+    35      0.341644  6 Cl px                 8      0.330540  1 C  py         
+     5      0.308348  1 C  pz                30     -0.304744  6 Cl s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.596724D-01
+              MO Center=  7.8D-01, -2.0D+00,  9.3D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.829234  6 Cl px                35     -0.768252  6 Cl px         
+    33     -0.749197  6 Cl pz                37      0.694270  6 Cl pz         
+     7     -0.437136  1 C  px                 9      0.418006  1 C  pz         
+     3      0.272644  1 C  px                21      0.266280  4 H  s          
+     5     -0.245901  1 C  pz                27     -0.240847  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.648937D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.756187  6 Cl py                33      0.713380  6 Cl pz         
+    36     -0.702707  6 Cl py                31      0.683615  6 Cl px         
+    37     -0.662904  6 Cl pz                35     -0.635247  6 Cl px         
+    28     -0.219425  6 Cl py                29     -0.207006  6 Cl pz         
+    27     -0.198369  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 8.898630D-01
+              MO Center= -1.1D-01, -1.9D-01, -1.9D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.889042  1 C  px                 9     -0.874000  1 C  pz         
+     3     -0.538806  1 C  px                21     -0.537562  4 H  s          
+     5      0.513950  1 C  pz                31      0.452133  6 Cl px         
+    35     -0.426095  6 Cl px                 6      0.355349  1 C  s          
+    33     -0.317780  6 Cl pz                37      0.298982  6 Cl pz         
+
+ Vector   28  Occ=0.000000D+00  E= 9.762339D-01
+              MO Center=  5.0D-02, -4.1D-01, -1.2D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.772450  1 C  py                 8     -0.718688  1 C  py         
+    32      0.523441  6 Cl py                36     -0.518343  6 Cl py         
+     3     -0.368752  1 C  px                 7      0.366577  1 C  px         
+    33     -0.345354  6 Cl pz                 5     -0.342191  1 C  pz         
+    37      0.341868  6 Cl pz                 9      0.323739  1 C  pz         
+
+
+ center of mass
+ --------------
+ x =   1.41099853 y =   0.40380024 z =   2.32328357
+
+ moments of inertia (a.u.)
+ ------------------
+        3070.894907362367          30.127752726219        -144.972488439020
+          30.127752726219         427.990944391576        -420.259228129059
+        -144.972488439020        -420.259228129059        2825.615470475562
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.19   1.99  0.43  1.08  1.32  1.37
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.53   0.15  0.38
+    4 H    1     0.66   0.48  0.18
+    5 H    1     0.63   0.21  0.42
+    6 Cl  17    17.99   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -4.498306      0.000000     45.636219
+     1   0 1 0     -3.170971      0.000000     13.725639
+     1   0 0 1     -8.709211      0.000000     74.197478
+
+     2   2 0 0    -25.230478      0.000000    116.390674
+     2   1 1 0     -8.208385      0.000000      1.031414
+     2   1 0 1    -11.217151      0.000000    182.155095
+     2   0 2 0   -136.062783      0.000000   1319.452133
+     2   0 1 1    -35.740368      0.000000    224.573007
+     2   0 0 2    -46.394670      0.000000    347.421856
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.618807   0.843303  -1.236957    0.110057  -0.059405  -0.031646
+   2 F       1.937547   9.871357   4.936032    0.000039   0.000113   0.000104
+   3 H       0.353342   3.735849   0.915179    0.023441   0.069176   0.035317
+   4 H       0.767020   0.980581  -2.728491   -0.058831   0.008733   0.051471
+   5 H      -3.331903  -0.066049  -2.801920   -0.075570  -0.016791  -0.056626
+   6 Cl      2.007217  -4.989810   2.459421    0.000864  -0.001825   0.001379
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     7
+ neb: final energy  -595.26414219343530     
+ neb: running bead                     8
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.60126425    0.80334980   -1.25427908     2.000
+     2    2.33813648   11.10858398    5.74381506     1.720
+     3    0.49240316    4.16761788    1.19642086     1.300
+     4    0.71007173    1.02853918   -2.82483221     1.300
+     5   -3.66971197   -0.18291076   -3.34208988     1.300
+     6    2.39476089   -5.90694014    3.12516790     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     27,     0 )       0
+    2 (     32,     0 )       0
+    3 (     27,     0 )       0
+    4 (     14,     0 )       0
+    5 (     23,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      155
+ molecular surface =    161.545 angstrom**2
+ molecular volume  =     96.639 angstrom**3
+ G(cav/disp)       =      1.668 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     510.8s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     510.8s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.1677811473  5.28D-04  1.62D-04    510.8
+                 2     -595.1677812137  1.59D-05  8.25D-06    511.1
+                 3     -595.1677812206  4.44D-06  3.53D-06    511.4
+                 4     -595.1677811974  1.98D-06  1.19D-06    511.6
+                 5     -595.1677812161  8.87D-07  7.68D-07    511.7
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.1677812161
+ (electrostatic) solvation energy =       595.1677812161 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.167781216080
+      One-electron energy =   -918.404611975935
+      Two-electron energy =    278.311284770566
+ Nuclear repulsion energy =     38.825625335729
+             COSMO energy =      6.099920653559
+
+        Time for solution =      0.9s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9778
+    2  -25.7449
+    3  -11.3639
+    4  -10.3674
+    5   -7.8303
+    6   -7.8303
+    7   -7.8303
+    8   -1.1930
+    9   -0.9462
+   10   -0.8893
+   11   -0.5089
+   12   -0.3983
+   13   -0.3683
+   14   -0.3683
+   15   -0.3683
+   16   -0.3019
+   17   -0.3019
+   18   -0.3019
+   19   -0.0880
+   20    0.0378
+   21    0.0577
+   22    0.3026
+   23    0.7296
+   24    0.8595
+   25    0.8666
+   26    0.8668
+   27    0.9034
+   28    0.9491
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.192985D+00
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.461847D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 8.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.565236  6 Cl s                 30      0.554648  6 Cl s          
+    26     -0.465345  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.892729D-01
+              MO Center= -6.4D-02,  4.8D-01, -1.0D+00, r^2= 8.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.602364  1 C  s                  2      0.240332  1 C  s          
+    21      0.227833  4 H  s                  1     -0.205224  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.088900D-01
+              MO Center= -4.7D-01,  4.6D-01, -6.2D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.456182  1 C  s                  5      0.296582  1 C  pz         
+     3     -0.276832  1 C  px                 9      0.246155  1 C  pz         
+     7     -0.238999  1 C  px                21     -0.218348  4 H  s          
+    22     -0.201418  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-3.982573D-01
+              MO Center= -6.5D-01,  6.0D-01, -7.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.334007  5 H  s                  9     -0.278902  1 C  pz         
+    20     -0.259757  3 H  s                  7     -0.243848  1 C  px         
+     5     -0.210675  1 C  pz                 8     -0.210360  1 C  py         
+     3     -0.179728  1 C  px                23      0.166771  5 H  s          
+     4     -0.152380  1 C  py         
+
+ Vector   13  Occ=2.000000D+00  E=-3.683090D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.480883  6 Cl px                31      0.455998  6 Cl px         
+    37     -0.323631  6 Cl pz                33     -0.306914  6 Cl pz         
+    27     -0.218191  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-3.682987D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.425936  6 Cl pz                33      0.403859  6 Cl pz         
+    35      0.315999  6 Cl px                31      0.299627  6 Cl px         
+    36      0.241070  6 Cl py                32      0.228724  6 Cl py         
+    29     -0.193246  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-3.682779D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.527024  6 Cl py                32      0.499433  6 Cl py         
+    28     -0.239007  6 Cl py                37     -0.230803  6 Cl pz         
+    33     -0.218617  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.018766D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.495075  2 F  py                18      0.384811  2 F  pz         
+    13      0.382253  2 F  py                14      0.297117  2 F  pz         
+    16      0.179711  2 F  px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.018692D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.523752  2 F  pz                14      0.404400  2 F  pz         
+    17     -0.336261  2 F  py                13     -0.259635  2 F  py         
+    16     -0.195151  2 F  px                12     -0.150680  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.018690D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.595896  2 F  px                12      0.460105  2 F  px         
+    17     -0.259427  2 F  py                13     -0.200309  2 F  py         
+
+ Vector   19  Occ=0.000000D+00  E=-8.803407D-02
+              MO Center= -3.6D-01,  1.3D+00, -1.3D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.597161  3 H  s                 24      0.395371  5 H  s          
+     6     -0.328685  1 C  s                 19      0.251704  3 H  s          
+
+ Vector   20  Occ=0.000000D+00  E= 3.781121D-02
+              MO Center= -2.5D-01,  6.1D-01, -5.2D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.655091  1 C  py                 4      0.397406  1 C  py         
+    20     -0.317866  3 H  s                  7     -0.198428  1 C  px         
+
+ Vector   21  Occ=0.000000D+00  E= 5.768971D-02
+              MO Center= -9.7D-01,  3.7D-01, -1.0D+00, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.660038  5 H  s                  7      0.456727  1 C  px         
+     9      0.364218  1 C  pz                 3      0.292430  1 C  px         
+    20     -0.288460  3 H  s                  5      0.226294  1 C  pz         
+    23      0.194739  5 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 3.026128D-01
+              MO Center=  3.8D-01,  5.4D-01, -1.5D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.957714  4 H  s                  6     -1.270192  1 C  s          
+     9      0.813719  1 C  pz                 7     -0.680538  1 C  px         
+     5      0.212475  1 C  pz                 3     -0.191069  1 C  px         
+
+ Vector   23  Occ=0.000000D+00  E= 7.296405D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.858428  6 Cl s                 34     -1.713881  6 Cl s          
+    26     -0.443687  6 Cl s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.595327D-01
+              MO Center=  1.1D+00, -2.8D+00,  1.5D+00, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.932192  6 Cl py                36     -0.862713  6 Cl py         
+    33     -0.579314  6 Cl pz                37      0.536124  6 Cl pz         
+    31     -0.446197  6 Cl px                35      0.412950  6 Cl px         
+    28     -0.270854  6 Cl py                 4     -0.258234  1 C  py         
+     9     -0.210195  1 C  pz                 8      0.207715  1 C  py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.665922D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.942603  6 Cl px                35     -0.875643  6 Cl px         
+    33     -0.811582  6 Cl pz                37      0.753928  6 Cl pz         
+    27     -0.273554  6 Cl px                29      0.235530  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.668020D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.769198  6 Cl py                33      0.726744  6 Cl pz         
+    36     -0.714631  6 Cl py                37     -0.675188  6 Cl pz         
+    31      0.662332  6 Cl px                35     -0.615344  6 Cl px         
+    28     -0.223222  6 Cl py                29     -0.210902  6 Cl pz         
+    27     -0.192210  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.033511D-01
+              MO Center= -3.6D-01,  3.3D-01, -5.1D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     -0.984499  1 C  pz                 7      0.926449  1 C  px         
+    21     -0.594303  4 H  s                  3     -0.589545  1 C  px         
+     5      0.578355  1 C  pz                 6      0.400174  1 C  s          
+    22     -0.271359  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.491188D-01
+              MO Center= -1.6D-01,  8.1D-02, -4.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.900005  1 C  py                 8     -0.777233  1 C  py         
+     3     -0.447150  1 C  px                 7      0.429422  1 C  px         
+     5     -0.305537  1 C  pz                32      0.276248  6 Cl py         
+    36     -0.266814  6 Cl py                 9      0.249472  1 C  pz         
+    33     -0.190101  6 Cl pz                37      0.183588  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   1.71705939 y =   0.27799520 z =   2.87496731
+
+ moments of inertia (a.u.)
+ ------------------
+        4023.258567841133          36.453621739937        -196.263596447540
+          36.453621739937         557.357398536625        -502.156428851874
+        -196.263596447540        -502.156428851874        3705.225546449450
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.18   1.99  0.45  1.03  1.37  1.33
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.43   0.11  0.32
+    4 H    1     0.70   0.48  0.22
+    5 H    1     0.70   0.18  0.51
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -5.105333      0.000000     55.679341
+     1   0 1 0     -2.801189      0.000000      9.392619
+     1   0 0 1     -9.984666      0.000000     92.326014
+
+     2   2 0 0    -28.575189      0.000000    163.077456
+     2   1 1 0    -10.268820      0.000000     -6.161026
+     2   1 0 1    -16.903952      0.000000    263.469634
+     2   0 2 0   -168.696278      0.000000   1726.101367
+     2   0 1 1    -43.090347      0.000000    257.074141
+     2   0 0 2    -57.821998      0.000000    492.976129
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.601264   0.803350  -1.254279    0.055032  -0.045150   0.025712
+   2 F       2.338136  11.108584   5.743815    0.000027   0.000061   0.000067
+   3 H       0.492403   4.167618   1.196421    0.013907   0.049175   0.024523
+   4 H       0.710072   1.028539  -2.824832   -0.007212   0.009367  -0.001284
+   5 H      -3.669712  -0.182911  -3.342090   -0.061783  -0.013156  -0.049338
+   6 Cl      2.394761  -5.906940   3.125168    0.000029  -0.000297   0.000319
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     8
+ neb: final energy  -595.16778121608047     
+ neb: running bead                     9
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.58003432    0.75752602   -1.26719842     2.000
+     2    2.69862644   12.55015438    6.47692171     1.720
+     3    0.62156805    4.69109490    1.47061977     1.300
+     4    0.65249588    1.06701403   -2.93303587     1.300
+     5   -3.99569724   -0.34715440   -3.85908883     1.300
+     6    2.63130778   -6.82319259    3.47576699     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     29,     0 )       0
+    4 (     15,     0 )       0
+    5 (     27,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      161
+ molecular surface =    168.116 angstrom**2
+ molecular volume  =    100.153 angstrom**3
+ G(cav/disp)       =      1.701 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     511.9s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     511.9s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.0968902132  3.71D-04  1.60D-04    512.0
+                 2     -595.0968902419  2.00D-05  1.62D-05    512.3
+                 3     -595.0968902410  1.45D-05  1.12D-05    512.6
+                 4     -595.0968902564  6.79D-06  5.14D-06    512.8
+                 5     -595.0968902593  4.30D-06  3.76D-06    513.0
+                 6     -595.0968902374  2.40D-06  1.68D-06    513.3
+                 7     -595.0968902467  1.18D-06  9.34D-07    513.4
+                 8     -595.0968902288  9.70D-07  5.22D-07    513.6
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.0968902288
+ (electrostatic) solvation energy =       595.0968902288 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.096890228751
+      One-electron energy =   -910.235268067617
+      Two-electron energy =    274.307557153776
+ Nuclear repulsion energy =     34.755462726653
+             COSMO energy =      6.075357958437
+
+        Time for solution =      1.7s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9778
+    2  -25.7453
+    3  -11.3555
+    4  -10.3674
+    5   -7.8303
+    6   -7.8303
+    7   -7.8303
+    8   -1.1934
+    9   -0.9463
+   10   -0.8782
+   11   -0.4984
+   12   -0.3684
+   13   -0.3684
+   14   -0.3684
+   15   -0.3447
+   16   -0.3023
+   17   -0.3023
+   18   -0.3023
+   19   -0.1105
+   20    0.0194
+   21    0.0377
+   22    0.2965
+   23    0.7300
+   24    0.8658
+   25    0.8667
+   26    0.8667
+   27    0.9176
+   28    0.9228
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.193407D+00
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.462683D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 8.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.565312  6 Cl s                 30      0.554587  6 Cl s          
+    26     -0.465337  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.782057D-01
+              MO Center= -5.7D-02,  4.7D-01, -1.0D+00, r^2= 8.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.599364  1 C  s                  2      0.246191  1 C  s          
+    21      0.227336  4 H  s                  1     -0.205759  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-4.984356D-01
+              MO Center= -3.9D-01,  4.2D-01, -5.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.500843  1 C  s                  5      0.341423  1 C  pz         
+     9      0.290401  1 C  pz                 3     -0.236512  1 C  px         
+    21     -0.217658  4 H  s                 22     -0.213898  4 H  s          
+     7     -0.198237  1 C  px         
+
+ Vector   12  Occ=2.000000D+00  E=-3.684256D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.493815  6 Cl py                32      0.468026  6 Cl py         
+    37     -0.298937  6 Cl pz                33     -0.283325  6 Cl pz         
+    28     -0.223970  6 Cl py         
+
+ Vector   13  Occ=2.000000D+00  E=-3.684075D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.402506  6 Cl px                37     -0.385990  6 Cl pz         
+    31      0.381559  6 Cl px                33     -0.365909  6 Cl pz         
+    27     -0.182585  6 Cl px                29      0.175095  6 Cl pz         
+    36     -0.168876  6 Cl py                32     -0.160082  6 Cl py         
+
+ Vector   14  Occ=2.000000D+00  E=-3.684052D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.413751  6 Cl px                31      0.392225  6 Cl px         
+    37      0.318080  6 Cl pz                33      0.301529  6 Cl pz         
+    36      0.259130  6 Cl py                32      0.245656  6 Cl py         
+    27     -0.187688  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.447162D-01
+              MO Center= -1.1D+00,  3.2D-01, -1.2D+00, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.487163  5 H  s                  7     -0.268499  1 C  px         
+     9     -0.250683  1 C  pz                20     -0.192650  3 H  s          
+    23      0.190458  5 H  s                  3     -0.187595  1 C  px         
+     5     -0.175624  1 C  pz                 8     -0.169665  1 C  py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.022994D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.514849  2 F  py                13      0.397520  2 F  py         
+    18      0.368912  2 F  pz                14      0.284841  2 F  pz         
+    16      0.155921  2 F  px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.022910D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.485651  2 F  pz                14      0.374981  2 F  pz         
+    16     -0.365012  2 F  px                12     -0.281834  2 F  px         
+    17     -0.237447  2 F  py                13     -0.183338  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.022908D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.517616  2 F  px                12      0.399663  2 F  px         
+    17     -0.322528  2 F  py                13     -0.249031  2 F  py         
+    18      0.231345  2 F  pz                14      0.178627  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-1.104807D-01
+              MO Center= -8.8D-02,  1.9D+00,  2.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.657670  3 H  s                 24      0.320952  5 H  s          
+    19      0.304514  3 H  s                  6     -0.175833  1 C  s          
+
+ Vector   20  Occ=0.000000D+00  E= 1.944115D-02
+              MO Center= -8.9D-01,  3.8D-01, -1.0D+00, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.551263  5 H  s                  7      0.371960  1 C  px         
+     9      0.303457  1 C  pz                 8      0.291239  1 C  py         
+    20     -0.262380  3 H  s                  3      0.259154  1 C  px         
+     5      0.206375  1 C  pz                 4      0.197688  1 C  py         
+    23      0.173592  5 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.771629D-02
+              MO Center= -3.2D-01,  4.3D-01, -6.7D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.603877  1 C  py                 4      0.361853  1 C  py         
+     7     -0.331632  1 C  px                 3     -0.204191  1 C  px         
+
+ Vector   22  Occ=0.000000D+00  E= 2.964640D-01
+              MO Center=  3.3D-01,  5.6D-01, -1.5D+00, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.894753  4 H  s                  6     -1.212519  1 C  s          
+     9      0.824406  1 C  pz                 7     -0.614681  1 C  px         
+     5      0.230835  1 C  pz                 3     -0.179318  1 C  px         
+     8     -0.159936  1 C  py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.299741D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.861673  6 Cl s                 34     -1.716972  6 Cl s          
+    26     -0.444431  6 Cl s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.657917D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.993420  6 Cl py                36     -0.922474  6 Cl py         
+    33     -0.599696  6 Cl pz                37      0.556867  6 Cl pz         
+    31     -0.437769  6 Cl px                35      0.406508  6 Cl px         
+    28     -0.288340  6 Cl py                29      0.174062  6 Cl pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.667004D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.914511  6 Cl px                35     -0.849577  6 Cl px         
+    33     -0.843484  6 Cl pz                37      0.783592  6 Cl pz         
+    27     -0.265399  6 Cl px                29      0.244786  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.667134D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.740180  6 Cl py                31      0.726701  6 Cl px         
+    33      0.695155  6 Cl pz                36     -0.687628  6 Cl py         
+    35     -0.675107  6 Cl px                37     -0.645801  6 Cl pz         
+    28     -0.214806  6 Cl py                27     -0.210894  6 Cl px         
+    29     -0.201739  6 Cl pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.175813D-01
+              MO Center= -4.3D-01,  3.8D-01, -4.8D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.073797  1 C  pz                 7     -0.802879  1 C  px         
+     5     -0.696614  1 C  pz                21      0.539573  4 H  s          
+     3      0.524679  1 C  px                 6     -0.338326  1 C  s          
+    22      0.270209  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.228352D-01
+              MO Center= -7.7D-02,  1.1D+00, -2.2D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.847455  1 C  py                 8     -0.714004  1 C  py         
+    19      0.681389  3 H  s                 20     -0.469929  3 H  s          
+     5      0.205849  1 C  pz                 7     -0.204919  1 C  px         
+    21      0.188179  4 H  s          
+
+
+ center of mass
+ --------------
+ x =   1.93620301 y =   0.20839413 z =   3.24717848
+
+ moments of inertia (a.u.)
+ ------------------
+        5184.843138219652          12.458417602855        -241.482483414409
+          12.458417602855         679.910537478526        -661.939844041209
+        -241.482483414409        -661.939844041209        4790.497131761962
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.11   1.99  0.48  0.98  1.41  1.25
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.20   0.05  0.15
+    4 H    1     0.72   0.48  0.24
+    5 H    1     0.97   0.21  0.75
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -4.628265      0.000000     62.818031
+     1   0 1 0     -1.844825      0.000000      6.913226
+     1   0 0 1     -9.896623      0.000000    104.455639
+
+     2   2 0 0    -34.743245      0.000000    202.043866
+     2   1 1 0    -13.474074      0.000000      1.959804
+     2   1 0 1    -25.115009      0.000000    331.618104
+     2   0 2 0   -206.946665      0.000000   2235.717127
+     2   0 1 1    -52.870429      0.000000    327.757550
+     2   0 0 2    -70.817523      0.000000    618.223628
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.580034   0.757526  -1.267198    0.045572  -0.009422   0.039712
+   2 F       2.698626  12.550154   6.476922    0.000025   0.000067   0.000062
+   3 H       0.621568   4.691095   1.470620    0.003820   0.016932   0.007826
+   4 H       0.652496   1.067014  -2.933036    0.002468   0.005564  -0.006616
+   5 H      -3.995697  -0.347154  -3.859089   -0.051904  -0.013042  -0.041062
+   6 Cl      2.631308  -6.823193   3.475767    0.000018  -0.000100   0.000078
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     9
+ neb: final energy  -595.09689022875125     
+ neb: reducing timestep=   2.5000000000000005E-002
+ neb: sum0a,sum0b,sum0,sum0_old=  0.20884579607414477       0.21384381407104602       0.21384381407104602       0.20884579607414477                         3 F   6.2500000000000012E-003
+ neb: |<s|s>|,<g|s>=   4.5699649459721763E-002  0.20884579607414477     
+ neb: s=g and itm reset to 0
+ neb: sum,sum0,sum0_old=  0.20884579607414477       0.21384381407104602       0.20884579607414477     
+ neb: |<s|s>|,<g|s>=   4.5699649459721763E-002  0.20884579607414477     
+ neb: taking fixed point step, running internal beads
+ neb: running bead                     2
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.47772771    1.02140270   -0.72570358     2.000
+     2   -0.01103245    4.41356135    1.56372577     1.720
+     3    0.25494510    2.12751416    0.57695802     1.300
+     4    0.50353571    0.98703743   -2.34817766     1.300
+     5   -2.27064179    0.77913849   -0.26026521     1.300
+     6    0.66796977   -1.53519287    0.74061174     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     24,     0 )       0
+    3 (      5,     0 )       0
+    4 (     14,     0 )       0
+    5 (     13,     0 )       0
+    6 (     24,     0 )       0
+ number of -cosmo- surface points =       98
+ molecular surface =     90.173 angstrom**2
+ molecular volume  =     55.823 angstrom**3
+ G(cav/disp)       =      1.311 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     514.2s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     514.2s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5272480568  2.21D-03  5.38D-04    514.3
+                 2     -595.5272482619  3.54D-05  2.72D-05    514.4
+                 3     -595.5272482616  5.88D-06  4.56D-06    514.6
+                 4     -595.5272482551  9.92D-07  7.63D-07    514.8
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5272482551
+ (electrostatic) solvation energy =       595.5272482551 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.527248255142
+      One-electron energy =  -1044.107545828412
+      Two-electron energy =    339.918044367460
+ Nuclear repulsion energy =    101.733844762045
+             COSMO energy =      6.928408443764
+
+        Time for solution =      0.5s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0520
+    2  -25.8302
+    3  -11.1080
+    4  -10.4536
+    5   -7.9180
+    6   -7.9131
+    7   -7.9130
+    8   -1.2808
+    9   -1.1577
+   10   -0.8700
+   11   -0.6532
+   12   -0.6175
+   13   -0.5006
+   14   -0.4243
+   15   -0.4151
+   16   -0.3706
+   17   -0.3679
+   18   -0.2901
+   19    0.2861
+   20    0.3338
+   21    0.3847
+   22    0.5073
+   23    0.7643
+   24    0.8285
+   25    0.8356
+   26    0.8898
+   27    0.9410
+   28    1.0243
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.280846D+00
+              MO Center= -2.3D-03,  2.2D+00,  7.8D-01, r^2= 5.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.792479  2 F  s                 10     -0.245606  2 F  s          
+    11      0.224667  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.157688D+00
+              MO Center=  1.2D-01, -2.2D-01,  1.3D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.458969  6 Cl s                  6      0.415678  1 C  s          
+    26     -0.365517  6 Cl s                 34      0.300569  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.700153D-01
+              MO Center= -5.3D-03,  3.6D-02, -2.1D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.573749  1 C  s                 34     -0.459017  6 Cl s          
+    30     -0.358123  6 Cl s                 26      0.291410  6 Cl s          
+     1     -0.169825  1 C  s                  2      0.159693  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.531852D-01
+              MO Center= -1.9D-01,  3.8D-01, -4.5D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.269488  1 C  px                 5     -0.248951  1 C  pz         
+    21      0.226388  4 H  s                  7      0.224240  1 C  px         
+     9     -0.213174  1 C  pz                23     -0.187884  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-6.175465D-01
+              MO Center= -1.5D-01,  6.3D-01, -1.8D-02, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      0.207325  3 H  s                  5      0.206082  1 C  pz         
+     3      0.202483  1 C  px                 4      0.185128  1 C  py         
+     9      0.175907  1 C  pz                 7      0.174435  1 C  px         
+     8      0.155700  1 C  py                17     -0.153592  2 F  py         
+    15     -0.152272  2 F  s          
+
+ Vector   13  Occ=2.000000D+00  E=-5.005859D-01
+              MO Center=  1.2D-01, -1.7D-01,  1.6D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.408985  6 Cl py                36      0.261128  6 Cl py         
+    34     -0.216479  6 Cl s                 33     -0.214788  6 Cl pz         
+     4     -0.210647  1 C  py                 8     -0.191458  1 C  py         
+    28     -0.190122  6 Cl py                31     -0.154573  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-4.243176D-01
+              MO Center=  2.6D-01, -1.5D-01,  4.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.445754  6 Cl pz                37      0.410822  6 Cl pz         
+    32      0.250223  6 Cl py                36      0.247043  6 Cl py         
+    17      0.214221  2 F  py                29     -0.206192  6 Cl pz         
+    13      0.180109  2 F  py         
+
+ Vector   15  Occ=2.000000D+00  E=-4.151139D-01
+              MO Center=  2.5D-01, -6.0D-01,  3.1D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.512775  6 Cl px                35      0.487009  6 Cl px         
+    27     -0.237035  6 Cl px                33     -0.233050  6 Cl pz         
+    37     -0.224252  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.706272D-01
+              MO Center= -6.0D-03,  2.3D+00,  8.1D-01, r^2= 5.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18     -0.427214  2 F  pz                16      0.391132  2 F  px         
+    14     -0.338614  2 F  pz                12      0.310549  2 F  px         
+    17      0.268820  2 F  py                13      0.214017  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.678581D-01
+              MO Center= -1.8D-03,  2.3D+00,  8.0D-01, r^2= 6.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.490987  2 F  px                12      0.393035  2 F  px         
+    18      0.349280  2 F  pz                20      0.277583  3 H  s          
+    14      0.273149  2 F  pz                 6     -0.169587  1 C  s          
+    17     -0.160120  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-2.901214D-01
+              MO Center=  3.2D-03,  1.4D+00,  4.6D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.447177  2 F  py                 6      0.360347  1 C  s          
+    13      0.349991  2 F  py                18      0.271785  2 F  pz         
+    36     -0.247200  6 Cl py                 9      0.244701  1 C  pz         
+    32     -0.224978  6 Cl py                 4      0.218880  1 C  py         
+     8      0.213892  1 C  py                14      0.212556  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 2.861427D-01
+              MO Center= -3.2D-02, -6.8D-02, -8.2D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.833244  1 C  s                 34     -1.076182  6 Cl s          
+     8     -1.044415  1 C  py                36     -0.975888  6 Cl py         
+    37      0.607734  6 Cl pz                24     -0.510616  5 H  s          
+    35      0.462855  6 Cl px                22     -0.420508  4 H  s          
+     9      0.392000  1 C  pz                 4     -0.282781  1 C  py         
+
+ Vector   20  Occ=0.000000D+00  E= 3.338469D-01
+              MO Center= -4.1D-01,  4.6D-01, -6.1D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.785561  1 C  s                 24     -1.343425  5 H  s          
+    22     -1.303061  4 H  s                  9     -0.616263  1 C  pz         
+     7     -0.500966  1 C  px                 8      0.264155  1 C  py         
+    36      0.263586  6 Cl py                30      0.258859  6 Cl s          
+    20     -0.171681  3 H  s                  5     -0.150662  1 C  pz         
+
+ Vector   21  Occ=0.000000D+00  E= 3.847442D-01
+              MO Center= -4.9D-01,  4.0D-01, -7.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.969982  4 H  s                 24     -1.939414  5 H  s          
+     7     -1.488806  1 C  px                 9      1.204941  1 C  pz         
+     3     -0.207519  1 C  px                20     -0.185298  3 H  s          
+     5      0.159973  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 5.073181D-01
+              MO Center=  1.9D-01,  7.7D-01,  2.9D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.711273  3 H  s                  6     -1.623775  1 C  s          
+     9     -1.203585  1 C  pz                 8     -0.830970  1 C  py         
+     7     -0.781459  1 C  px                34      0.593163  6 Cl s          
+    15     -0.554587  2 F  s                 30     -0.500267  6 Cl s          
+    24     -0.409439  5 H  s                 17      0.333337  2 F  py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.643443D-01
+              MO Center=  4.7D-01, -1.2D+00,  4.8D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -1.466050  6 Cl s                 30      1.364032  6 Cl s          
+    32     -0.752484  6 Cl py                36      0.562297  6 Cl py         
+    20      0.424084  3 H  s                  8     -0.399647  1 C  py         
+     6     -0.368513  1 C  s                 26     -0.304007  6 Cl s          
+    31      0.233458  6 Cl px                33      0.224067  6 Cl pz         
+
+ Vector   24  Occ=0.000000D+00  E= 8.285422D-01
+              MO Center=  2.6D-01, -8.3D-01,  2.5D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -1.015886  6 Cl pz                33      0.963958  6 Cl pz         
+    35     -0.675355  6 Cl px                31      0.631866  6 Cl px         
+    34      0.444608  6 Cl s                 32      0.318159  6 Cl py         
+    29     -0.273747  6 Cl pz                30     -0.261813  6 Cl s          
+     6     -0.222047  1 C  s                  9     -0.207610  1 C  pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.356340D-01
+              MO Center=  3.8D-01, -8.4D-01,  4.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35     -1.024781  6 Cl px                31      1.007103  6 Cl px         
+    37      0.734580  6 Cl pz                33     -0.706460  6 Cl pz         
+    27     -0.286050  6 Cl px                24     -0.253763  5 H  s          
+    22      0.246658  4 H  s                 29      0.200246  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.897706D-01
+              MO Center= -3.0D-01,  6.8D-02, -3.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.429679  6 Cl s                 30     -1.048539  6 Cl s          
+    36      0.803127  6 Cl py                 8      0.673046  1 C  py         
+    20     -0.561229  3 H  s                  9      0.543192  1 C  pz         
+    37     -0.542675  6 Cl pz                35     -0.531093  6 Cl px         
+     7      0.519353  1 C  px                32     -0.472879  6 Cl py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.410031D-01
+              MO Center=  3.0D-01,  2.2D-01,  2.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -1.523141  6 Cl s                 20      1.444249  3 H  s          
+    36     -1.344884  6 Cl py                30      0.974213  6 Cl s          
+     7      0.750680  1 C  px                32      0.724172  6 Cl py         
+     3     -0.394729  1 C  px                15     -0.378997  2 F  s          
+    19     -0.338836  3 H  s                 24      0.273787  5 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.024308D+00
+              MO Center= -3.7D-02,  6.7D-01, -3.7D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.218227  1 C  pz                 7     -1.003078  1 C  px         
+     8     -0.935459  1 C  py                34     -0.712043  6 Cl s          
+     5     -0.582551  1 C  pz                 4      0.578545  1 C  py         
+    21      0.573616  4 H  s                 22      0.533478  4 H  s          
+    36     -0.503153  6 Cl py                24     -0.450441  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.23034705 y =   0.67179560 z =   0.65009904
+
+ moments of inertia (a.u.)
+ ------------------
+         488.792734738632          54.051243011152         -10.352761250841
+          54.051243011152          68.959442052842         -51.031848489780
+         -10.352761250841         -51.031848489780         460.233473548543
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.98   1.99  0.38  1.75  1.26  1.61
+    2 F    9     9.80   1.98  0.42  2.48  1.56  3.35
+    3 H    1     0.54   0.46  0.08
+    4 H    1     0.76   0.50  0.25
+    5 H    1     0.75   0.51  0.23
+    6 Cl  17    17.18   2.00  1.96  5.91  1.10  3.07  0.86  2.27
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.352876      0.000000      6.877667
+     1   0 1 0     -2.563247      0.000000     23.645880
+     1   0 0 1     -1.621287      0.000000     20.278225
+
+     2   2 0 0    -19.372596      0.000000     14.429919
+     2   1 1 0      0.684228      0.000000    -21.528544
+     2   1 0 1     -0.799561      0.000000      9.890543
+     2   0 2 0    -36.916970      0.000000    227.748803
+     2   0 1 1     -4.955968      0.000000     37.045256
+     2   0 0 2    -21.755677      0.000000     40.406173
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.477728   1.021403  -0.725704   -0.003175   0.027048   0.045519
+   2 F      -0.011032   4.413561   1.563726   -0.005169  -0.075792  -0.049935
+   3 H       0.254945   2.127514   0.576958   -0.016316  -0.092909  -0.020826
+   4 H       0.503536   0.987037  -2.348178    0.001009  -0.017123   0.074225
+   5 H      -2.270642   0.779138  -0.260265    0.091046  -0.017219   0.023976
+   6 Cl      0.667970  -1.535193   0.740612   -0.067395   0.175995  -0.072959
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     2
+ neb: final energy  -595.52724825514213     
+ neb: running bead                     3
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.59974770    1.01589061   -1.16314824     2.000
+     2    0.48103298    4.75917693    2.77302324     1.720
+     3   -0.16655485    2.64893264   -0.09786262     1.300
+     4    0.81898191    0.93716611   -2.55213677     1.300
+     5   -2.29146155    0.70029333   -0.15588447     1.300
+     6    0.77302760   -1.83562400    1.22738754     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     22,     0 )       0
+    2 (     28,     0 )       0
+    3 (      8,     0 )       0
+    4 (     12,     0 )       0
+    5 (     13,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      109
+ molecular surface =    105.728 angstrom**2
+ molecular volume  =     65.218 angstrom**3
+ G(cav/disp)       =      1.389 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     515.0s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     515.0s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5890884866  6.54D-04  1.60D-04    515.0
+                 2     -595.5890885247  9.49D-06  5.17D-06    515.3
+                 3     -595.5890885164  1.62D-06  1.29D-06    515.4
+                 4     -595.5890885227  3.76D-07  3.08D-07    515.5
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5890885227
+ (electrostatic) solvation energy =       595.5890885227 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.589088522741
+      One-electron energy =  -1010.084769011342
+      Two-electron energy =    322.970816193570
+ Nuclear repulsion energy =     84.642550535463
+             COSMO energy =      6.882313759568
+
+        Time for solution =      0.6s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0592
+    2  -25.8081
+    3  -11.2333
+    4  -10.4506
+    5   -7.9141
+    6   -7.9116
+    7   -7.9114
+    8   -1.2349
+    9   -1.0662
+   10   -0.9320
+   11   -0.6828
+   12   -0.5597
+   13   -0.4458
+   14   -0.4261
+   15   -0.4169
+   16   -0.3454
+   17   -0.3449
+   18   -0.3284
+   19    0.1222
+   20    0.2545
+   21    0.3812
+   22    0.4257
+   23    0.7299
+   24    0.8096
+   25    0.8403
+   26    0.8793
+   27    0.9270
+   28    1.0488
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.234906D+00
+              MO Center=  2.5D-01,  2.5D+00,  1.5D+00, r^2= 3.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.828507  2 F  s                 10     -0.253187  2 F  s          
+    11      0.229355  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.066201D+00
+              MO Center=  1.6D-01, -4.4D-01,  2.6D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.472591  6 Cl s                 34      0.397069  6 Cl s          
+    26     -0.379635  6 Cl s                  6      0.358503  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.319640D-01
+              MO Center= -6.1D-02,  1.4D-01, -1.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.540730  1 C  s                 34     -0.366105  6 Cl s          
+    30     -0.330479  6 Cl s                 26      0.275051  6 Cl s          
+     2      0.182614  1 C  s                  1     -0.176161  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.827886D-01
+              MO Center= -2.6D-01,  4.7D-01, -6.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.309206  1 C  px                 7      0.277625  1 C  px         
+     5     -0.254469  1 C  pz                21      0.235255  4 H  s          
+     9     -0.230962  1 C  pz                23     -0.203507  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.597227D-01
+              MO Center= -2.1D-01,  5.5D-01, -2.9D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.316249  1 C  py                 8      0.273609  1 C  py         
+    19      0.237006  3 H  s                 20      0.178378  3 H  s          
+     5      0.172613  1 C  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-4.458188D-01
+              MO Center=  2.3D-01, -6.6D-01,  3.7D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.465884  6 Cl py                36      0.416318  6 Cl py         
+    28     -0.220165  6 Cl py                33     -0.207345  6 Cl pz         
+    37     -0.176722  6 Cl pz                 9      0.163339  1 C  pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.261137D-01
+              MO Center=  4.0D-01, -9.3D-01,  6.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.394786  6 Cl pz                31      0.389599  6 Cl px         
+    37     -0.370663  6 Cl pz                35      0.368321  6 Cl px         
+    29      0.184123  6 Cl pz                32     -0.183951  6 Cl py         
+    27     -0.181779  6 Cl px                36     -0.174911  6 Cl py         
+
+ Vector   15  Occ=2.000000D+00  E=-4.169437D-01
+              MO Center=  3.1D-01, -7.1D-01,  5.3D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.415053  6 Cl px                35      0.392141  6 Cl px         
+    33      0.306873  6 Cl pz                37      0.285730  6 Cl pz         
+    32      0.203950  6 Cl py                27     -0.193516  6 Cl px         
+    36      0.194183  6 Cl py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.454380D-01
+              MO Center=  2.5D-01,  2.5D+00,  1.5D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.618819  2 F  px                12      0.490103  2 F  px         
+    18     -0.169162  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.449251D-01
+              MO Center=  2.6D-01,  2.5D+00,  1.5D+00, r^2= 4.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.534639  2 F  py                13      0.423088  2 F  py         
+    18     -0.326589  2 F  pz                14     -0.259299  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.283607D-01
+              MO Center=  2.1D-01,  2.3D+00,  1.3D+00, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.487447  2 F  pz                14      0.394164  2 F  pz         
+    17      0.327723  2 F  py                20     -0.322818  3 H  s          
+     6      0.283471  1 C  s                 13      0.266295  2 F  py         
+     8      0.209050  1 C  py         
+
+ Vector   19  Occ=0.000000D+00  E= 1.222015D-01
+              MO Center= -1.5D-01,  1.9D-01, -3.1D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.563065  1 C  pz                 8     -0.510093  1 C  py         
+    36     -0.449973  6 Cl py                 7      0.408266  1 C  px         
+    37      0.363362  6 Cl pz                 6      0.319236  1 C  s          
+    34     -0.313042  6 Cl s                  4     -0.240383  1 C  py         
+     5      0.235862  1 C  pz                32     -0.219766  6 Cl py         
+
+ Vector   20  Occ=0.000000D+00  E= 2.544981D-01
+              MO Center= -4.2D-01,  3.9D-01, -6.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.739791  1 C  s                 24     -1.187633  5 H  s          
+    22     -1.119344  4 H  s                  8     -0.330860  1 C  py         
+     9     -0.170642  1 C  pz                 7     -0.153503  1 C  px         
+
+ Vector   21  Occ=0.000000D+00  E= 3.812183D-01
+              MO Center= -3.7D-01,  3.6D-01, -8.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      2.008871  4 H  s                 24     -1.933845  5 H  s          
+     7     -1.489350  1 C  px                 9      1.171441  1 C  pz         
+     3     -0.250513  1 C  px                 5      0.182824  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 4.257441D-01
+              MO Center= -1.1D-01,  1.3D+00, -1.1D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.047387  3 H  s                  6     -1.463532  1 C  s          
+     8     -0.953160  1 C  py                 9     -0.641496  1 C  pz         
+     7     -0.270757  1 C  px                15     -0.225709  2 F  s          
+    18      0.225185  2 F  pz                30     -0.224693  6 Cl s          
+     4     -0.218764  1 C  py                34      0.176572  6 Cl s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.299161D-01
+              MO Center=  5.6D-01, -1.2D+00,  8.0D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.662792  6 Cl s                 34     -1.599735  6 Cl s          
+    32     -0.391138  6 Cl py                26     -0.382660  6 Cl s          
+    36      0.306520  6 Cl py                20      0.277929  3 H  s          
+    33      0.246006  6 Cl pz                31      0.209246  6 Cl px         
+     6     -0.207128  1 C  s                 37     -0.190439  6 Cl pz         
+
+ Vector   24  Occ=0.000000D+00  E= 8.095517D-01
+              MO Center=  2.5D-01, -6.1D-01,  3.9D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.762369  6 Cl pz                37     -0.697278  6 Cl pz         
+    32      0.643381  6 Cl py                36     -0.573546  6 Cl py         
+    31      0.424710  6 Cl px                35     -0.378882  6 Cl px         
+    19      0.248418  3 H  s                  5      0.232842  1 C  pz         
+     9     -0.228194  1 C  pz                 4      0.221819  1 C  py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.403308D-01
+              MO Center=  4.2D-01, -9.6D-01,  6.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.007902  6 Cl px                35     -0.980453  6 Cl px         
+    37      0.704238  6 Cl pz                33     -0.687946  6 Cl pz         
+    24     -0.331034  5 H  s                 27     -0.287668  6 Cl px         
+    22      0.202475  4 H  s                 29      0.196323  6 Cl pz         
+    36     -0.195603  6 Cl py                32      0.169929  6 Cl py         
+
+ Vector   26  Occ=0.000000D+00  E= 8.793353D-01
+              MO Center=  1.2D-01, -3.4D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.170704  6 Cl py                34      0.998577  6 Cl s          
+    32     -0.885106  6 Cl py                 9     -0.700855  1 C  pz         
+    30     -0.703097  6 Cl s                 35     -0.519788  6 Cl px         
+     8      0.503547  1 C  py                37     -0.451475  6 Cl pz         
+     5      0.431143  1 C  pz                31      0.384080  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.270092D-01
+              MO Center= -2.0D-01, -4.4D-02, -3.9D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.069026  1 C  py                37     -0.753147  6 Cl pz         
+    34      0.707372  6 Cl s                  4     -0.552154  1 C  py         
+    33      0.522384  6 Cl pz                35     -0.519280  6 Cl px         
+    30     -0.506057  6 Cl s                 19     -0.455700  3 H  s          
+     7      0.417301  1 C  px                22     -0.367854  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.048812D+00
+              MO Center= -3.3D-01,  4.9D-01, -5.5D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.754082  1 C  py                 4     -0.685008  1 C  py         
+     7     -0.592894  1 C  px                 3      0.530204  1 C  px         
+     6      0.519768  1 C  s                  5      0.452078  1 C  pz         
+    32      0.415898  6 Cl py                36     -0.372402  6 Cl py         
+    30      0.310139  6 Cl s                 33     -0.305870  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   0.39602295 y =   0.61947033 z =   1.14243932
+
+ moments of inertia (a.u.)
+ ------------------
+         674.058286891342          31.651760332989         -33.948299649216
+          31.651760332989         156.344664651092        -106.155567253947
+         -33.948299649216        -106.155567253947         567.282762868264
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.73   1.99  0.39  1.50  1.19  1.66
+    2 F    9     9.85   1.98  0.42  2.47  1.58  3.40
+    3 H    1     0.69   0.45  0.24
+    4 H    1     0.64   0.46  0.18
+    5 H    1     0.62   0.45  0.17
+    6 Cl  17    17.47   2.00  1.96  5.91  1.09  2.96  0.92  2.64
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -1.074144      0.000000     12.233245
+     1   0 1 0     -2.579382      0.000000     22.008720
+     1   0 0 1     -3.502551      0.000000     36.038024
+
+     2   2 0 0    -19.449526      0.000000     20.348705
+     2   1 1 0     -1.570743      0.000000     -8.452941
+     2   1 0 1     -2.660505      0.000000     30.603838
+     2   0 2 0    -41.112184      0.000000    275.707386
+     2   0 1 1    -11.174003      0.000000     70.624439
+     2   0 0 2    -26.672723      0.000000    109.481846
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.599748   1.015891  -1.163148   -0.031321  -0.014101  -0.072246
+   2 F       0.481033   4.759177   2.773023    0.001807   0.001470   0.007943
+   3 H      -0.166555   2.648933  -0.097863   -0.025148  -0.023415  -0.028552
+   4 H       0.818982   0.937166  -2.552137    0.021004   0.020959   0.041795
+   5 H      -2.291462   0.700293  -0.155884    0.046601   0.017695   0.051409
+   6 Cl      0.773028  -1.835624   1.227388   -0.012942  -0.002609  -0.000349
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     3
+ neb: final energy  -595.58908852274101     
+ neb: running bead                     4
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.58782810    1.00087346   -1.09710237     2.000
+     2    1.08461999    6.07380399    3.34416250     1.720
+     3   -0.26396425    2.74881576    0.09218616     1.300
+     4    0.76618645    0.96257352   -2.66803522     1.300
+     5   -2.63767673    0.67822698   -0.76646751     1.300
+     6    0.98436100   -2.63474900    1.48910008     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     23,     0 )       0
+    2 (     31,     0 )       0
+    3 (     15,     0 )       0
+    4 (     12,     0 )       0
+    5 (     16,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      125
+ molecular surface =    117.142 angstrom**2
+ molecular volume  =     71.461 angstrom**3
+ G(cav/disp)       =      1.446 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     515.7s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     515.7s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5803637428  6.52D-04  2.54D-04    515.8
+                 2     -595.5803637779  1.06D-05  5.96D-06    516.0
+                 3     -595.5803637756  1.67D-06  9.76D-07    516.1
+                 4     -595.5803637871  3.35D-07  2.68D-07    516.2
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5803637871
+ (electrostatic) solvation energy =       595.5803637871 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.580363787084
+      One-electron energy =   -978.591100389484
+      Two-electron energy =    307.375238705415
+ Nuclear repulsion energy =     69.303930093993
+             COSMO energy =      6.331567802991
+
+        Time for solution =      0.5s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0509
+    2  -25.7713
+    3  -11.3147
+    4  -10.4387
+    5   -7.9019
+    6   -7.9004
+    7   -7.9003
+    8   -1.2085
+    9   -1.0162
+   10   -0.9564
+   11   -0.6694
+   12   -0.5886
+   13   -0.4220
+   14   -0.4159
+   15   -0.4151
+   16   -0.3188
+   17   -0.3187
+   18   -0.3125
+   19    0.0383
+   20    0.2503
+   21    0.3100
+   22    0.3384
+   23    0.7149
+   24    0.7936
+   25    0.8142
+   26    0.8761
+   27    0.9350
+   28    0.9991
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.208458D+00
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.840038  2 F  s                 10     -0.254252  2 F  s          
+    11      0.226370  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.016239D+00
+              MO Center=  3.0D-01, -8.7D-01,  4.3D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.498563  6 Cl s                 34      0.452310  6 Cl s          
+    26     -0.402949  6 Cl s                  6      0.309311  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.564116D-01
+              MO Center= -1.3D-01,  1.5D-01, -2.4D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.548162  1 C  s                 34     -0.299662  6 Cl s          
+    30     -0.286949  6 Cl s                 26      0.240211  6 Cl s          
+     2      0.202969  1 C  s                  1     -0.184325  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.694431D-01
+              MO Center= -3.2D-01,  5.0D-01, -7.4D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.346140  1 C  px                 7      0.283089  1 C  px         
+    21      0.238731  4 H  s                  5     -0.231138  1 C  pz         
+    23     -0.203434  5 H  s                  9     -0.187660  1 C  pz         
+
+ Vector   12  Occ=2.000000D+00  E=-5.885734D-01
+              MO Center= -3.4D-01,  7.2D-01, -4.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.295054  1 C  py                19      0.253490  3 H  s          
+     8      0.243128  1 C  py                 5      0.240739  1 C  pz         
+    20      0.199806  3 H  s                  9      0.193982  1 C  pz         
+     3      0.164000  1 C  px                23     -0.150700  5 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-4.219761D-01
+              MO Center=  3.9D-01, -1.1D+00,  5.7D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.442033  6 Cl py                36      0.428871  6 Cl py         
+    33     -0.217666  6 Cl pz                28     -0.210280  6 Cl py         
+    37     -0.211134  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.158818D-01
+              MO Center=  5.2D-01, -1.4D+00,  7.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.477882  6 Cl px                35      0.456480  6 Cl px         
+    33     -0.330027  6 Cl pz                37     -0.314980  6 Cl pz         
+    27     -0.223896  6 Cl px                29      0.154626  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.150800D-01
+              MO Center=  5.1D-01, -1.4D+00,  7.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.397314  6 Cl pz                37      0.379822  6 Cl pz         
+    32      0.303514  6 Cl py                31      0.292046  6 Cl px         
+    36      0.288321  6 Cl py                35      0.279253  6 Cl px         
+    29     -0.186360  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.187867D-01
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 4.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.618803  2 F  px                12      0.483500  2 F  px         
+    18     -0.150484  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.187188D-01
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.461111  2 F  py                18     -0.456439  2 F  pz         
+    13      0.360321  2 F  py                14     -0.356627  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.125133D-01
+              MO Center=  5.6D-01,  3.2D+00,  1.7D+00, r^2= 6.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.432130  2 F  py                18      0.429158  2 F  pz         
+    13      0.335669  2 F  py                14      0.333196  2 F  pz         
+    20     -0.238850  3 H  s                 16      0.192279  2 F  px         
+     6      0.175991  1 C  s          
+
+ Vector   19  Occ=0.000000D+00  E= 3.827378D-02
+              MO Center= -1.2D-01,  1.2D-01, -2.8D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.496543  1 C  py                 9     -0.416969  1 C  pz         
+     6     -0.323986  1 C  s                 36      0.305226  6 Cl py         
+     4      0.284940  1 C  py                 7     -0.269992  1 C  px         
+     5     -0.237531  1 C  pz                32      0.211078  6 Cl py         
+    37     -0.209991  6 Cl pz                 3     -0.153508  1 C  px         
+
+ Vector   20  Occ=0.000000D+00  E= 2.503392D-01
+              MO Center= -5.5D-01,  4.6D-01, -8.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.730082  1 C  s                 24     -1.212183  5 H  s          
+    22     -1.122850  4 H  s                  9     -0.393959  1 C  pz         
+     7     -0.275711  1 C  px                20     -0.202549  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.100418D-01
+              MO Center= -1.7D-01,  1.3D+00, -1.7D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.769495  3 H  s                  6     -0.946208  1 C  s          
+     8     -0.876720  1 C  py                 9     -0.534473  1 C  pz         
+     7     -0.375753  1 C  px                24     -0.297917  5 H  s          
+     4     -0.236103  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 3.383853D-01
+              MO Center= -4.3D-01,  4.4D-01, -1.0D+00, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.685928  4 H  s                 24     -1.526378  5 H  s          
+     7     -1.305055  1 C  px                 9      0.867245  1 C  pz         
+    20     -0.277207  3 H  s                  3     -0.274020  1 C  px         
+     5      0.179748  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.148605D-01
+              MO Center=  5.7D-01, -1.6D+00,  8.5D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.755507  6 Cl s                 34     -1.641848  6 Cl s          
+    26     -0.412281  6 Cl s                 32     -0.251609  6 Cl py         
+    36      0.218158  6 Cl py                 4     -0.169907  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 7.936186D-01
+              MO Center=  2.2D-01, -7.4D-01,  3.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.754895  6 Cl pz                37     -0.680313  6 Cl pz         
+    32      0.521209  6 Cl py                36     -0.461702  6 Cl py         
+     9     -0.405999  1 C  pz                31      0.372498  6 Cl px         
+     5      0.338673  1 C  pz                35     -0.335728  6 Cl px         
+     8     -0.319982  1 C  py                19      0.280232  3 H  s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.141875D-01
+              MO Center=  4.4D-01, -1.1D+00,  6.3D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.003255  6 Cl px                35     -0.921165  6 Cl px         
+    33     -0.567668  6 Cl pz                37      0.527029  6 Cl pz         
+     7     -0.476374  1 C  px                27     -0.291029  6 Cl px         
+     9      0.287399  1 C  pz                21      0.208535  4 H  s          
+    24     -0.195043  5 H  s                  3      0.189922  1 C  px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.760729D-01
+              MO Center=  1.9D-01, -7.4D-01,  2.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -1.076552  6 Cl py                32      1.017356  6 Cl py         
+     9      0.468879  1 C  pz                34     -0.402740  6 Cl s          
+    21      0.378728  4 H  s                 23      0.351580  5 H  s          
+    30      0.341062  6 Cl s                 28     -0.288039  6 Cl py         
+    35      0.265646  6 Cl px                 5     -0.249406  1 C  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.350267D-01
+              MO Center=  2.8D-02, -4.0D-01, -7.7D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -0.745098  6 Cl pz                 8      0.714981  1 C  py         
+    33      0.692254  6 Cl pz                 9      0.527906  1 C  pz         
+    35     -0.504041  6 Cl px                 5     -0.472271  1 C  pz         
+    31      0.465377  6 Cl px                 7      0.442144  1 C  px         
+    19     -0.408738  3 H  s                  3     -0.357861  1 C  px         
+
+ Vector   28  Occ=0.000000D+00  E= 9.991350D-01
+              MO Center= -2.4D-01,  5.2D-01, -5.4D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.937140  1 C  py                 4     -0.784549  1 C  py         
+     9     -0.654088  1 C  pz                 5      0.558130  1 C  pz         
+     7      0.435183  1 C  px                21     -0.336796  4 H  s          
+    32      0.329514  6 Cl py                 6      0.321337  1 C  s          
+    19     -0.298377  3 H  s                 24      0.256009  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.66417500 y =   0.57533620 z =   1.43602137
+
+ moments of inertia (a.u.)
+ ------------------
+        1111.775204803750           0.750213238866         -62.058145206379
+           0.750213238866         207.576096539189        -175.661183102079
+         -62.058145206379        -175.661183102079         979.438596114593
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.41   1.99  0.41  1.39  1.16  1.46
+    2 F    9     9.95   1.98  0.41  2.48  1.60  3.47
+    3 H    1     0.71   0.44  0.27
+    4 H    1     0.65   0.44  0.20
+    5 H    1     0.65   0.44  0.21
+    6 Cl  17    17.65   2.00  1.96  5.91  1.08  2.92  0.95  2.83
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -2.123087      0.000000     20.833294
+     1   0 1 0     -3.278780      0.000000     20.268360
+     1   0 0 1     -4.896817      0.000000     45.487233
+
+     2   2 0 0    -20.169270      0.000000     36.747345
+     2   1 1 0     -5.266266      0.000000      9.892602
+     2   1 0 1     -4.546639      0.000000     61.385707
+     2   0 2 0    -58.242413      0.000000    464.985207
+     2   0 1 1    -17.988253      0.000000    106.685224
+     2   0 0 2    -30.599597      0.000000    153.283114
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.587828   1.000873  -1.097102    0.001157  -0.048909  -0.050095
+   2 F       1.084620   6.073804   3.344163    0.004805   0.010247   0.011217
+   3 H      -0.263964   2.748816   0.092186   -0.017184   0.028654  -0.001754
+   4 H       0.766186   0.962574  -2.668035    0.024613   0.023370  -0.008050
+   5 H      -2.637677   0.678227  -0.766468   -0.026370   0.022235   0.025913
+   6 Cl      0.984361  -2.634749   1.489100    0.012979  -0.035596   0.022769
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     4
+ neb: final energy  -595.58036378708402     
+ neb: running bead                     5
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.55481399    0.95427111   -1.05423582     2.000
+     2    1.05004982    7.51493889    3.51317573     1.720
+     3   -0.03585647    2.94183749    0.39223998     1.300
+     4    0.75067586    0.97627154   -2.68105046     1.300
+     5   -2.67272599    0.37579400   -1.90748273     1.300
+     6    1.01059813   -3.08545843    1.48467309     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     21,     0 )       0
+    2 (     32,     0 )       0
+    3 (     17,     0 )       0
+    4 (     14,     0 )       0
+    5 (     17,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      129
+ molecular surface =    127.917 angstrom**2
+ molecular volume  =     77.183 angstrom**3
+ G(cav/disp)       =      1.500 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     516.5s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     516.5s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5178307128  6.54D-04  2.10D-04    516.5
+                 2     -595.5178307513  3.66D-05  2.63D-05    516.8
+                 3     -595.5178307561  1.00D-05  7.72D-06    516.9
+                 4     -595.5178307564  2.85D-06  2.24D-06    517.1
+                 5     -595.5178307478  8.14D-07  6.45D-07    517.2
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5178307478
+ (electrostatic) solvation energy =       595.5178307478 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.517830747760
+      One-electron energy =   -962.789142812492
+      Two-electron energy =    299.652580922974
+ Nuclear repulsion energy =     61.671032999506
+             COSMO energy =      5.947698142252
+
+        Time for solution =      0.7s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0449
+    2  -25.7521
+    3  -11.3533
+    4  -10.4324
+    5   -7.8956
+    6   -7.8943
+    7   -7.8943
+    8   -1.1972
+    9   -1.0010
+   10   -0.9377
+   11   -0.6007
+   12   -0.5868
+   13   -0.4124
+   14   -0.4110
+   15   -0.4106
+   16   -0.3064
+   17   -0.3064
+   18   -0.3047
+   19    0.0098
+   20    0.1936
+   21    0.2673
+   22    0.2963
+   23    0.7116
+   24    0.8002
+   25    0.8176
+   26    0.8849
+   27    0.9338
+   28    1.0043
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.197225D+00
+              MO Center=  5.6D-01,  4.0D+00,  1.9D+00, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.842720  2 F  s                 10     -0.254355  2 F  s          
+    11      0.224788  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.001030D+00
+              MO Center=  4.5D-01, -1.4D+00,  6.2D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.543751  6 Cl s                 34      0.507973  6 Cl s          
+    26     -0.442605  6 Cl s                  6      0.200375  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.377213D-01
+              MO Center= -1.6D-01,  3.4D-01, -6.0D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.606223  1 C  s                  2      0.216687  1 C  s          
+     1     -0.199324  1 C  s                 34     -0.195948  6 Cl s          
+    30     -0.184357  6 Cl s                 21      0.160861  4 H  s          
+    26      0.155436  6 Cl s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.006650D-01
+              MO Center= -5.2D-01,  4.1D-01, -7.8D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.389839  1 C  px                 7      0.324527  1 C  px         
+    23     -0.226188  5 H  s                 21      0.198422  4 H  s          
+    24     -0.193567  5 H  s                 22      0.151579  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.868126D-01
+              MO Center= -1.8D-01,  8.3D-01, -3.5D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.328485  1 C  pz                 9      0.288889  1 C  pz         
+    19      0.229136  3 H  s                  4      0.217784  1 C  py         
+    20      0.215363  3 H  s                  8      0.206848  1 C  py         
+
+ Vector   13  Occ=2.000000D+00  E=-4.124245D-01
+              MO Center=  4.3D-01, -1.4D+00,  6.3D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.423713  6 Cl pz                37      0.415897  6 Cl pz         
+    32     -0.298577  6 Cl py                36     -0.299542  6 Cl py         
+    29     -0.200694  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.110302D-01
+              MO Center=  5.3D-01, -1.6D+00,  7.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.560977  6 Cl px                35      0.541152  6 Cl px         
+    27     -0.263479  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-4.106259D-01
+              MO Center=  5.2D-01, -1.6D+00,  7.5D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.422709  6 Cl py                36      0.411279  6 Cl py         
+    33      0.369768  6 Cl pz                37      0.353256  6 Cl pz         
+    28     -0.199469  6 Cl py                29     -0.172856  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.064289D-01
+              MO Center=  5.6D-01,  4.0D+00,  1.9D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.596801  2 F  px                12      0.462297  2 F  px         
+    17     -0.222004  2 F  py                13     -0.172018  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.064125D-01
+              MO Center=  5.6D-01,  4.0D+00,  1.9D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.532907  2 F  pz                14      0.412791  2 F  pz         
+    17     -0.294075  2 F  py                16     -0.232041  2 F  px         
+    13     -0.227858  2 F  py                12     -0.179765  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.047310D-01
+              MO Center=  5.5D-01,  4.0D+00,  1.8D+00, r^2= 5.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.535754  2 F  py                13      0.413522  2 F  py         
+    18      0.347536  2 F  pz                14      0.268155  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 9.843691D-03
+              MO Center= -1.4D-01,  8.2D-02, -2.6D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.491334  1 C  py                 6     -0.415668  1 C  s          
+     9     -0.350765  1 C  pz                 4      0.304468  1 C  py         
+    36      0.266584  6 Cl py                 5     -0.220691  1 C  pz         
+    32      0.204519  6 Cl py                 7     -0.169412  1 C  px         
+    37     -0.163938  6 Cl pz         
+
+ Vector   20  Occ=0.000000D+00  E= 1.936490D-01
+              MO Center= -4.5D-01,  1.0D+00, -2.8D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.229274  1 C  s                 20     -1.063363  3 H  s          
+    24     -0.772052  5 H  s                  8      0.480152  1 C  py         
+     7     -0.280045  1 C  px                22     -0.231261  4 H  s          
+     4      0.182850  1 C  py         
+
+ Vector   21  Occ=0.000000D+00  E= 2.672824D-01
+              MO Center= -8.7D-01,  6.1D-01, -6.2D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.347551  5 H  s                 20     -0.895002  3 H  s          
+     7      0.748723  1 C  px                 9      0.623671  1 C  pz         
+     8      0.579159  1 C  py                 6     -0.397497  1 C  s          
+     3      0.230528  1 C  px                 5      0.188764  1 C  pz         
+     4      0.183177  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 2.962791D-01
+              MO Center=  3.4D-01,  5.1D-01, -1.4D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.904200  4 H  s                  6     -1.068598  1 C  s          
+     9      0.819911  1 C  pz                 7     -0.789316  1 C  px         
+     3     -0.202562  1 C  px                 5      0.201989  1 C  pz         
+    24     -0.200626  5 H  s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.116326D-01
+              MO Center=  5.8D-01, -1.7D+00,  8.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.767657  6 Cl s                 34     -1.641767  6 Cl s          
+    26     -0.417719  6 Cl s                 32     -0.197721  6 Cl py         
+     4     -0.183495  1 C  py                36      0.183526  6 Cl py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.001710D-01
+              MO Center=  2.7D-01, -1.0D+00,  4.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.801181  6 Cl px                35     -0.726530  6 Cl px         
+    33     -0.649100  6 Cl pz                37      0.590082  6 Cl pz         
+     7     -0.458758  1 C  px                 9      0.406191  1 C  pz         
+     3      0.330489  1 C  px                21      0.318552  4 H  s          
+     5     -0.275294  1 C  pz                27     -0.233426  6 Cl px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.175798D-01
+              MO Center=  4.6D-01, -1.4D+00,  6.5D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.725034  6 Cl pz                37     -0.674923  6 Cl pz         
+    32      0.665852  6 Cl py                31      0.635618  6 Cl px         
+    36     -0.616731  6 Cl py                35     -0.591718  6 Cl px         
+     9     -0.224623  1 C  pz                29     -0.209981  6 Cl pz         
+    28     -0.192921  6 Cl py                27     -0.184072  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.848559D-01
+              MO Center=  4.0D-01, -1.3D+00,  5.6D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.965428  6 Cl py                36     -0.940239  6 Cl py         
+    33     -0.528429  6 Cl pz                37      0.511100  6 Cl pz         
+    31     -0.390375  6 Cl px                35      0.381013  6 Cl px         
+    28     -0.276943  6 Cl py                30      0.238192  6 Cl s          
+    34     -0.238452  6 Cl s                  4     -0.211027  1 C  py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.337805D-01
+              MO Center= -1.4D-01, -1.3D-01, -2.4D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.870096  1 C  px                 9     -0.845431  1 C  pz         
+    35     -0.552432  6 Cl px                 5      0.533020  1 C  pz         
+     3     -0.524227  1 C  px                31      0.514442  6 Cl px         
+    37      0.465898  6 Cl pz                21     -0.458029  4 H  s          
+    33     -0.448879  6 Cl pz                 6      0.243812  1 C  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.004265D+00
+              MO Center= -3.7D-01,  7.3D-01, -6.6D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.736768  1 C  pz                 4      0.630118  1 C  py         
+     8     -0.614466  1 C  py                 7      0.611086  1 C  px         
+     3     -0.515762  1 C  px                 5     -0.509884  1 C  pz         
+    34     -0.494593  6 Cl s                 23      0.416197  5 H  s          
+    30      0.375771  6 Cl s                 19      0.313445  3 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.67628983 y =   0.73423838 z =   1.47530077
+
+ moments of inertia (a.u.)
+ ------------------
+        1575.196345390157           0.112073176786         -63.833043948744
+           0.112073176786         222.380214510403        -252.391739473359
+         -63.833043948744        -252.391739473359        1425.956068931833
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.34   1.99  0.40  1.28  1.21  1.47
+    2 F    9     9.99   1.98  0.41  2.48  1.61  3.51
+    3 H    1     0.66   0.33  0.33
+    4 H    1     0.66   0.45  0.21
+    5 H    1     0.65   0.37  0.28
+    6 Cl  17    17.70   2.00  1.96  5.91  1.08  2.91  0.95  2.88
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -2.169959      0.000000     21.343826
+     1   0 1 0     -4.359500      0.000000     25.201187
+     1   0 0 1     -5.444275      0.000000     46.336316
+
+     2   2 0 0    -20.576794      0.000000     36.840863
+     2   1 1 0     -5.812002      0.000000     14.457174
+     2   1 0 1     -3.598567      0.000000     65.288963
+     2   0 2 0    -80.053818      0.000000    685.322207
+     2   0 1 1    -23.705416      0.000000    151.519949
+     2   0 0 2    -31.595931      0.000000    166.202808
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.554814   0.954271  -1.054236    0.025147  -0.057218   0.011102
+   2 F       1.050050   7.514939   3.513176    0.001193   0.005491   0.003895
+   3 H      -0.035856   2.941837   0.392240    0.024892   0.081403   0.036058
+   4 H       0.750676   0.976272  -2.681050    0.000645   0.016490  -0.023746
+   5 H      -2.672726   0.375794  -1.907483   -0.065768  -0.010767  -0.049626
+   6 Cl      1.010598  -3.085458   1.484673    0.013890  -0.035399   0.022318
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     5
+ neb: final energy  -595.51783074776017     
+ neb: running bead                     6
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.64610223    0.91627563   -1.17822042     2.000
+     2    1.59735671    8.65388686    4.16042632     1.720
+     3    0.20422591    3.34931591    0.59433156     1.300
+     4    0.77032476    1.00017494   -2.71692850     1.300
+     5   -3.02359531   -0.03429031   -2.31608296     1.300
+     6    1.54508672   -4.07408414    1.75400769     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     22,     0 )       0
+    4 (     12,     0 )       0
+    5 (     20,     0 )       0
+    6 (     30,     0 )       0
+ number of -cosmo- surface points =      142
+ molecular surface =    142.335 angstrom**2
+ molecular volume  =     85.654 angstrom**3
+ G(cav/disp)       =      1.572 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     517.4s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     517.4s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.3739352380  6.70D-04  2.44D-04    517.4
+                 2     -595.3739353021  3.09D-05  1.37D-05    517.7
+                 3     -595.3739353089  4.42D-06  2.46D-06    517.9
+                 4     -595.3739353233  9.81D-07  6.54D-07    518.1
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.3739353233
+ (electrostatic) solvation energy =       595.3739353233 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.373935323282
+      One-electron energy =   -943.146297764930
+      Two-electron energy =    290.298001436403
+ Nuclear repulsion energy =     51.539392645600
+             COSMO energy =      5.934968359645
+
+        Time for solution =      0.7s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9929
+    2  -25.7450
+    3  -11.3986
+    4  -10.3816
+    5   -7.8446
+    6   -7.8443
+    7   -7.8441
+    8   -1.1927
+    9   -0.9561
+   10   -0.9292
+   11   -0.5824
+   12   -0.5339
+   13   -0.3768
+   14   -0.3752
+   15   -0.3733
+   16   -0.3016
+   17   -0.3016
+   18   -0.3013
+   19   -0.0293
+   20    0.0699
+   21    0.1777
+   22    0.2825
+   23    0.7115
+   24    0.8252
+   25    0.8366
+   26    0.8564
+   27    0.9056
+   28    0.9926
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.192690D+00
+              MO Center=  8.5D-01,  4.6D+00,  2.2D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843329  2 F  s                 10     -0.254356  2 F  s          
+    11      0.224311  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.560904D-01
+              MO Center=  7.7D-01, -2.0D+00,  8.4D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.546397  6 Cl s                 34      0.545186  6 Cl s          
+    26     -0.454834  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.291515D-01
+              MO Center= -1.3D-01,  3.9D-01, -8.0D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.619623  1 C  s                  2      0.229618  1 C  s          
+     1     -0.204555  1 C  s                 21      0.191312  4 H  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.824075D-01
+              MO Center= -5.8D-01,  3.9D-01, -8.0D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.360124  1 C  px                 7      0.312605  1 C  px         
+     6     -0.234266  1 C  s                 21      0.218270  4 H  s          
+    24     -0.193450  5 H  s                  5     -0.183584  1 C  pz         
+    22      0.172813  4 H  s                 23     -0.168380  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.339101D-01
+              MO Center= -2.9D-01,  8.3D-01, -3.8D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.304675  1 C  pz                 5      0.287998  1 C  pz         
+     8      0.244088  1 C  py                20      0.245107  3 H  s          
+     4      0.210414  1 C  py                19      0.187683  3 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-3.767920D-01
+              MO Center=  8.2D-01, -2.2D+00,  9.3D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.511320  6 Cl px                31      0.495689  6 Cl px         
+    27     -0.236030  6 Cl px                36      0.200387  6 Cl py         
+    32      0.192526  6 Cl py                37     -0.176225  6 Cl pz         
+    33     -0.169768  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-3.751931D-01
+              MO Center=  8.1D-01, -2.1D+00,  9.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.546323  6 Cl pz                33      0.529059  6 Cl pz         
+    29     -0.252038  6 Cl pz                35      0.160948  6 Cl px         
+    31      0.154240  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.733355D-01
+              MO Center=  7.8D-01, -2.1D+00,  8.9D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.528770  6 Cl py                32      0.506741  6 Cl py         
+    28     -0.242078  6 Cl py                35     -0.209297  6 Cl px         
+    31     -0.200122  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.016193D-01
+              MO Center=  8.5D-01,  4.6D+00,  2.2D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.498155  2 F  px                12      0.384792  2 F  px         
+    17     -0.312840  2 F  py                18      0.281603  2 F  pz         
+    13     -0.241653  2 F  py                14      0.217518  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.016175D-01
+              MO Center=  8.5D-01,  4.6D+00,  2.2D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.472601  2 F  pz                16     -0.398111  2 F  px         
+    14      0.365054  2 F  pz                12     -0.307517  2 F  px         
+    17     -0.208525  2 F  py                13     -0.161075  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.013214D-01
+              MO Center=  8.4D-01,  4.6D+00,  2.2D+00, r^2= 4.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.532746  2 F  py                13      0.411287  2 F  py         
+    18      0.350152  2 F  pz                14      0.270316  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-2.928066D-02
+              MO Center= -2.9D-01,  4.2D-01, -4.1D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8     -0.412437  1 C  py                 6      0.407614  1 C  s          
+     9      0.338502  1 C  pz                20     -0.306541  3 H  s          
+     4     -0.268126  1 C  py                24     -0.234335  5 H  s          
+     5      0.230981  1 C  pz                 7      0.152245  1 C  px         
+
+ Vector   20  Occ=0.000000D+00  E= 6.988833D-02
+              MO Center= -3.8D-01,  1.0D+00, -3.0D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.733010  3 H  s                  6     -0.610151  1 C  s          
+    24      0.466526  5 H  s                  8     -0.459920  1 C  py         
+     4     -0.251297  1 C  py                 7      0.248301  1 C  px         
+    19      0.190055  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 1.776575D-01
+              MO Center= -9.6D-01,  4.3D-01, -8.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.033478  5 H  s                 20     -0.583964  3 H  s          
+     7      0.558620  1 C  px                 9      0.468521  1 C  pz         
+     8      0.426594  1 C  py                 6     -0.341618  1 C  s          
+     3      0.250580  1 C  px                 5      0.200409  1 C  pz         
+     4      0.197896  1 C  py                23      0.157283  5 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 2.824710D-01
+              MO Center=  3.9D-01,  5.3D-01, -1.4D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.894723  4 H  s                  6     -1.185474  1 C  s          
+     7     -0.755641  1 C  px                 9      0.753627  1 C  pz         
+     3     -0.211680  1 C  px                 5      0.193361  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.115434D-01
+              MO Center=  6.7D-01, -1.8D+00,  7.0D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.721479  6 Cl s                 34     -1.579660  6 Cl s          
+    26     -0.413066  6 Cl s                  4     -0.289705  1 C  py         
+     5      0.184489  1 C  pz                 8      0.159579  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.251984D-01
+              MO Center=  6.1D-01, -1.7D+00,  6.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.796726  6 Cl py                36     -0.703093  6 Cl py         
+    33     -0.582325  6 Cl pz                37      0.516908  6 Cl pz         
+    30     -0.500109  6 Cl s                 34      0.482725  6 Cl s          
+     4     -0.417817  1 C  py                 8      0.288410  1 C  py         
+     7     -0.262029  1 C  px                 3      0.241966  1 C  px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.365728D-01
+              MO Center=  3.7D-01, -1.2D+00,  3.8D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.781036  6 Cl px                35     -0.713559  6 Cl px         
+     9      0.605793  1 C  pz                33     -0.564353  6 Cl pz         
+    37      0.520825  6 Cl pz                 7     -0.506266  1 C  px         
+     5     -0.430895  1 C  pz                21      0.336607  4 H  s          
+     3      0.305919  1 C  px                27     -0.227672  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.564351D-01
+              MO Center=  7.8D-01, -2.1D+00,  8.7D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.725116  6 Cl px                32      0.708030  6 Cl py         
+    33      0.678684  6 Cl pz                35     -0.675218  6 Cl px         
+    36     -0.658434  6 Cl py                37     -0.631839  6 Cl pz         
+    27     -0.210242  6 Cl px                28     -0.205339  6 Cl py         
+    29     -0.196776  6 Cl pz                 9     -0.175840  1 C  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.055858D-01
+              MO Center=  2.7D-02, -5.1D-01,  3.5D-02, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.839786  1 C  pz                 7     -0.736299  1 C  px         
+    33      0.543514  6 Cl pz                 5     -0.539278  1 C  pz         
+    31     -0.530621  6 Cl px                37     -0.522000  6 Cl pz         
+    35      0.512993  6 Cl px                21      0.446720  4 H  s          
+     3      0.443809  1 C  px                 6     -0.244457  1 C  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.926357D-01
+              MO Center= -3.8D-01,  6.5D-01, -4.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20     -0.933968  3 H  s                 24      0.895576  5 H  s          
+     7      0.882277  1 C  px                 8      0.858260  1 C  py         
+     9      0.643913  1 C  pz                 4     -0.589153  1 C  py         
+     3     -0.569722  1 C  px                19      0.480546  3 H  s          
+     5     -0.447990  1 C  pz                23     -0.369907  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   1.08070791 y =   0.54048195 z =   1.76494764
+
+ moments of inertia (a.u.)
+ ------------------
+        2256.820870893997           3.332400911703        -103.639570545388
+           3.332400911703         317.623541812811        -354.710047965428
+        -103.639570545388        -354.710047965428        2071.683408897931
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.25   1.99  0.41  1.14  1.28  1.43
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.51
+    3 H    1     0.58   0.21  0.37
+    4 H    1     0.65   0.46  0.19
+    5 H    1     0.60   0.26  0.34
+    6 Cl  17    17.93   2.00  1.96  5.91  1.05  2.92  0.99  3.10
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -3.631346      0.000000     34.717027
+     1   0 1 0     -3.505097      0.000000     18.438406
+     1   0 0 1     -7.056999      0.000000     55.753965
+
+     2   2 0 0    -22.711587      0.000000     75.829842
+     2   1 1 0     -7.406321      0.000000     15.404382
+     2   1 0 1     -6.854666      0.000000    115.481625
+     2   0 2 0   -106.061865      0.000000    973.433377
+     2   0 1 1    -29.498879      0.000000    195.428326
+     2   0 0 2    -37.199456      0.000000    229.511945
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.646102   0.916276  -1.178220    0.042676  -0.063903  -0.011366
+   2 F       1.597357   8.653887   4.160426    0.000228   0.000835   0.000560
+   3 H       0.204226   3.349316   0.594332    0.032846   0.084234   0.040422
+   4 H       0.770325   1.000175  -2.716929    0.000305   0.016266  -0.013839
+   5 H      -3.023595  -0.034290  -2.316083   -0.080458  -0.024582  -0.056221
+   6 Cl      1.545087  -4.074084   1.754008    0.004402  -0.012851   0.040443
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     6
+ neb: final energy  -595.37393532328156     
+ neb: running bead                     7
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.61821354    0.84293131   -1.23705196     2.000
+     2    1.93744901    9.87105534    4.93583524     1.720
+     3    0.35345405    3.73617528    0.91533134     1.300
+     4    0.76675697    0.98063396   -2.72824443     1.300
+     5   -3.33229232   -0.06612486   -2.80214201     1.300
+     6    2.00712722   -4.98959744    2.45926718     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     27,     0 )       0
+    2 (     32,     0 )       0
+    3 (     23,     0 )       0
+    4 (     12,     0 )       0
+    5 (     21,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      147
+ molecular surface =    152.979 angstrom**2
+ molecular volume  =     91.772 angstrom**3
+ G(cav/disp)       =      1.625 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     518.3s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     518.3s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.2639057046  1.34D-03  5.43D-04    518.3
+                 2     -595.2639059731  1.78D-04  8.87D-05    518.5
+                 3     -595.2639059828  4.45D-05  2.32D-05    518.8
+                 4     -595.2639059853  1.43D-05  1.00D-05    519.0
+                 5     -595.2639059865  5.76D-06  4.46D-06    519.2
+                 6     -595.2639059995  2.54D-06  2.03D-06    519.3
+                 7     -595.2639059999  1.17D-06  9.38D-07    519.5
+                 8     -595.2639059964  5.44D-07  4.33D-07    519.6
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.2639059964
+ (electrostatic) solvation energy =       595.2639059964 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.263905996369
+      One-electron energy =   -929.065425490181
+      Two-electron energy =    283.482853445158
+ Nuclear repulsion energy =     44.293379743261
+             COSMO energy =      6.025286305392
+
+        Time for solution =      1.3s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9801
+    2  -25.7452
+    3  -11.3859
+    4  -10.3695
+    5   -7.8324
+    6   -7.8324
+    7   -7.8324
+    8   -1.1933
+    9   -0.9476
+   10   -0.9103
+   11   -0.5436
+   12   -0.4624
+   13   -0.3697
+   14   -0.3696
+   15   -0.3688
+   16   -0.3022
+   17   -0.3022
+   18   -0.3022
+   19   -0.0549
+   20    0.0373
+   21    0.1103
+   22    0.3031
+   23    0.7239
+   24    0.8325
+   25    0.8596
+   26    0.8650
+   27    0.8896
+   28    0.9762
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.193282D+00
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843398  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224245  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.475666D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 8.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.564199  6 Cl s                 30      0.554929  6 Cl s          
+    26     -0.465165  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.103305D-01
+              MO Center= -9.5D-02,  4.8D-01, -9.5D-01, r^2= 8.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.615457  1 C  s                  2      0.238373  1 C  s          
+    21      0.219937  4 H  s                  1     -0.206829  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.435889D-01
+              MO Center= -5.7D-01,  4.3D-01, -7.3D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6     -0.358172  1 C  s                  3      0.326306  1 C  px         
+     7      0.283530  1 C  px                 5     -0.237157  1 C  pz         
+    21      0.218962  4 H  s                 24     -0.190602  5 H  s          
+     9     -0.183051  1 C  pz                22      0.178638  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-4.624030D-01
+              MO Center= -4.2D-01,  7.5D-01, -4.9D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.303596  1 C  pz                20      0.268471  3 H  s          
+     5      0.257213  1 C  pz                 8      0.226660  1 C  py         
+    24     -0.219395  5 H  s                  7      0.191994  1 C  px         
+     4      0.178199  1 C  py                19      0.157280  3 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-3.697211D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.432908  6 Cl pz                33      0.411136  6 Cl pz         
+    35     -0.388497  6 Cl px                31     -0.369495  6 Cl px         
+    29     -0.196657  6 Cl pz                27      0.176682  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-3.695938D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.350616  6 Cl py                35      0.337972  6 Cl px         
+    32      0.333481  6 Cl py                31      0.321397  6 Cl px         
+    37      0.318242  6 Cl pz                33      0.302637  6 Cl pz         
+    28     -0.159460  6 Cl py                27     -0.153688  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.688164D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.463274  6 Cl py                32      0.438942  6 Cl py         
+    35     -0.270574  6 Cl px                31     -0.256761  6 Cl px         
+    37     -0.223289  6 Cl pz                28     -0.210075  6 Cl py         
+    33     -0.211014  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.021684D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.411640  2 F  pz                16      0.396384  2 F  px         
+    14      0.317843  2 F  pz                17     -0.314474  2 F  py         
+    12      0.306065  2 F  px                13     -0.242821  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.021681D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.507760  2 F  px                12      0.392063  2 F  px         
+    18     -0.387156  2 F  pz                14     -0.298940  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.021510D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.555704  2 F  py                13      0.429062  2 F  py         
+    18      0.325763  2 F  pz                14      0.251521  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-5.490287D-02
+              MO Center= -3.5D-01,  9.1D-01, -2.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.527107  3 H  s                  6     -0.444579  1 C  s          
+    24      0.361374  5 H  s                  9     -0.253015  1 C  pz         
+     8      0.234263  1 C  py                19      0.203959  3 H  s          
+     5     -0.199299  1 C  pz                 4      0.150789  1 C  py         
+
+ Vector   20  Occ=0.000000D+00  E= 3.732592D-02
+              MO Center= -2.8D-01,  7.7D-01, -4.4D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.598025  1 C  py                20     -0.464422  3 H  s          
+     4      0.357930  1 C  py                 7     -0.242890  1 C  px         
+     6      0.214053  1 C  s                 24     -0.213343  5 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 1.102796D-01
+              MO Center= -9.9D-01,  3.9D-01, -9.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.824761  5 H  s                  7      0.476499  1 C  px         
+     9      0.398652  1 C  pz                20     -0.394642  3 H  s          
+     3      0.269041  1 C  px                 8      0.261192  1 C  py         
+     6     -0.247305  1 C  s                  5      0.215073  1 C  pz         
+    23      0.188994  5 H  s                  4      0.156562  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 3.030618D-01
+              MO Center=  4.2D-01,  5.2D-01, -1.5D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.986517  4 H  s                  6     -1.291309  1 C  s          
+     9      0.784634  1 C  pz                 7     -0.745103  1 C  px         
+     3     -0.202413  1 C  px                 5      0.193383  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.238847D-01
+              MO Center=  9.8D-01, -2.5D+00,  1.2D+00, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.816072  6 Cl s                 34     -1.673182  6 Cl s          
+    26     -0.434070  6 Cl s                  4     -0.170075  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.325235D-01
+              MO Center=  7.6D-01, -2.0D+00,  8.9D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.825497  6 Cl py                36     -0.749499  6 Cl py         
+    33     -0.513429  6 Cl pz                37      0.466093  6 Cl pz         
+     4     -0.435003  1 C  py                31     -0.375810  6 Cl px         
+    35      0.341240  6 Cl px                 8      0.330883  1 C  py         
+     5      0.308140  1 C  pz                30     -0.305381  6 Cl s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.596478D-01
+              MO Center=  7.7D-01, -2.0D+00,  9.2D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.826576  6 Cl px                35     -0.765748  6 Cl px         
+    33     -0.747288  6 Cl pz                37      0.692469  6 Cl pz         
+     7     -0.442134  1 C  px                 9      0.423389  1 C  pz         
+     3      0.275381  1 C  px                21      0.269772  4 H  s          
+     5     -0.248785  1 C  pz                27     -0.240079  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.649610D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.756170  6 Cl py                33      0.712855  6 Cl pz         
+    36     -0.702693  6 Cl py                31      0.684144  6 Cl px         
+    37     -0.662417  6 Cl pz                35     -0.635739  6 Cl px         
+    28     -0.219420  6 Cl py                29     -0.206854  6 Cl pz         
+    27     -0.198522  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 8.896112D-01
+              MO Center= -9.8D-02, -2.0D-01, -1.8D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.886420  1 C  px                 9     -0.872073  1 C  pz         
+     3     -0.536645  1 C  px                21     -0.536937  4 H  s          
+     5      0.512073  1 C  pz                31      0.456344  6 Cl px         
+    35     -0.429989  6 Cl px                 6      0.355639  1 C  s          
+    33     -0.322797  6 Cl pz                37      0.303658  6 Cl pz         
+
+ Vector   28  Occ=0.000000D+00  E= 9.762239D-01
+              MO Center=  5.1D-02, -4.1D-01, -1.2D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.773521  1 C  py                 8     -0.720129  1 C  py         
+    32      0.523727  6 Cl py                36     -0.518612  6 Cl py         
+     3     -0.366784  1 C  px                 7      0.363816  1 C  px         
+    33     -0.345740  6 Cl pz                 5     -0.341282  1 C  pz         
+    37      0.342240  6 Cl pz                 9      0.322959  1 C  pz         
+
+
+ center of mass
+ --------------
+ x =   1.41102168 y =   0.40376478 z =   2.32313729
+
+ moments of inertia (a.u.)
+ ------------------
+        3070.691020859797          30.114498606293        -144.942931667520
+          30.114498606293         427.946672633692        -420.254695558109
+        -144.942931667520        -420.254695558109        2825.394339906755
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.19   1.99  0.43  1.08  1.32  1.37
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.53   0.15  0.38
+    4 H    1     0.66   0.48  0.18
+    5 H    1     0.63   0.21  0.42
+    6 Cl  17    17.99   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -4.499431      0.000000     45.636841
+     1   0 1 0     -3.169267      0.000000     13.724614
+     1   0 0 1     -8.707133      0.000000     74.192692
+
+     2   2 0 0    -25.225038      0.000000    116.379039
+     2   1 1 0     -8.207786      0.000000      1.037284
+     2   1 0 1    -11.210304      0.000000    182.137175
+     2   0 2 0   -136.045121      0.000000   1319.361228
+     2   0 1 1    -35.735281      0.000000    224.567541
+     2   0 0 2    -46.393543      0.000000    347.393076
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.618214   0.842931  -1.237052    0.101843  -0.060287  -0.022697
+   2 F       1.937449   9.871055   4.935835    0.000039   0.000113   0.000104
+   3 H       0.353454   3.736175   0.915331    0.023402   0.069149   0.035312
+   4 H       0.766757   0.980634  -2.728244   -0.050582   0.009617   0.042491
+   5 H      -3.332292  -0.066125  -2.802142   -0.075569  -0.016759  -0.056599
+   6 Cl      2.007127  -4.989597   2.459267    0.000867  -0.001833   0.001389
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     7
+ neb: final energy  -595.26390599636943     
+ neb: running bead                     8
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.60092331    0.80307448   -1.25411666     2.000
+     2    2.33808174   11.10836478    5.74370381     1.720
+     3    0.49247023    4.16784547    1.19653224     1.300
+     4    0.71003524    1.02859180   -2.82482357     1.300
+     5   -3.67004832   -0.18296776   -3.34231931     1.300
+     6    2.39472504   -5.90680244    3.12511649     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     27,     0 )       0
+    2 (     32,     0 )       0
+    3 (     27,     0 )       0
+    4 (     14,     0 )       0
+    5 (     23,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      155
+ molecular surface =    161.553 angstrom**2
+ molecular volume  =     96.644 angstrom**3
+ G(cav/disp)       =      1.668 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     519.8s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     519.8s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.1676968346  2.64D-04  8.10D-05    519.9
+                 2     -595.1676968481  8.10D-06  4.11D-06    520.2
+                 3     -595.1676968531  2.43D-06  2.00D-06    520.4
+                 4     -595.1676968535  9.67D-07  6.57D-07    520.6
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.1676968535
+ (electrostatic) solvation energy =       595.1676968535 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.167696853532
+      One-electron energy =   -918.406535515570
+      Two-electron energy =    278.312325544378
+ Nuclear repulsion energy =     38.826437785142
+             COSMO energy =      6.100075332518
+
+        Time for solution =      0.8s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9778
+    2  -25.7449
+    3  -11.3638
+    4  -10.3674
+    5   -7.8303
+    6   -7.8303
+    7   -7.8303
+    8   -1.1930
+    9   -0.9462
+   10   -0.8893
+   11   -0.5089
+   12   -0.3982
+   13   -0.3683
+   14   -0.3683
+   15   -0.3683
+   16   -0.3019
+   17   -0.3019
+   18   -0.3019
+   19   -0.0881
+   20    0.0378
+   21    0.0576
+   22    0.3026
+   23    0.7296
+   24    0.8595
+   25    0.8666
+   26    0.8668
+   27    0.9033
+   28    0.9491
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.192985D+00
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.461848D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 8.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.565236  6 Cl s                 30      0.554648  6 Cl s          
+    26     -0.465345  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.892784D-01
+              MO Center= -6.4D-02,  4.8D-01, -1.0D+00, r^2= 8.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.602336  1 C  s                  2      0.240336  1 C  s          
+    21      0.227856  4 H  s                  1     -0.205221  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.088771D-01
+              MO Center= -4.7D-01,  4.6D-01, -6.2D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.456280  1 C  s                  5      0.296668  1 C  pz         
+     3     -0.276753  1 C  px                 9      0.246230  1 C  pz         
+     7     -0.238923  1 C  px                21     -0.218344  4 H  s          
+    22     -0.201418  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-3.982006D-01
+              MO Center= -6.5D-01,  6.0D-01, -7.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.334099  5 H  s                  9     -0.278835  1 C  pz         
+    20     -0.259774  3 H  s                  7     -0.243914  1 C  px         
+     5     -0.210598  1 C  pz                 8     -0.210359  1 C  py         
+     3     -0.179774  1 C  px                23      0.166781  5 H  s          
+     4     -0.152369  1 C  py         
+
+ Vector   13  Occ=2.000000D+00  E=-3.683091D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.480807  6 Cl px                31      0.455926  6 Cl px         
+    37     -0.323784  6 Cl pz                33     -0.307059  6 Cl pz         
+    27     -0.218156  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-3.682988D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.425780  6 Cl pz                33      0.403711  6 Cl pz         
+    35      0.316001  6 Cl px                31      0.299629  6 Cl px         
+    36      0.241344  6 Cl py                32      0.228983  6 Cl py         
+    29     -0.193175  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-3.682779D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.526922  6 Cl py                32      0.499337  6 Cl py         
+    28     -0.238961  6 Cl py                37     -0.230877  6 Cl pz         
+    33     -0.218688  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.018765D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.495064  2 F  py                18      0.384818  2 F  pz         
+    13      0.382244  2 F  py                14      0.297122  2 F  pz         
+    16      0.179728  2 F  px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.018692D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.523770  2 F  pz                14      0.404415  2 F  pz         
+    17     -0.336371  2 F  py                13     -0.259719  2 F  py         
+    16     -0.194912  2 F  px                12     -0.150496  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.018690D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.595969  2 F  px                12      0.460161  2 F  px         
+    17     -0.259307  2 F  py                13     -0.200216  2 F  py         
+
+ Vector   19  Occ=0.000000D+00  E=-8.806311D-02
+              MO Center= -3.6D-01,  1.3D+00, -1.3D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.597122  3 H  s                 24      0.395431  5 H  s          
+     6     -0.328583  1 C  s                 19      0.251696  3 H  s          
+
+ Vector   20  Occ=0.000000D+00  E= 3.781713D-02
+              MO Center= -2.5D-01,  6.1D-01, -5.2D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.655143  1 C  py                 4      0.397449  1 C  py         
+    20     -0.318032  3 H  s                  7     -0.198241  1 C  px         
+
+ Vector   21  Occ=0.000000D+00  E= 5.763732D-02
+              MO Center= -9.7D-01,  3.7D-01, -1.0D+00, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.659851  5 H  s                  7      0.456848  1 C  px         
+     9      0.364178  1 C  pz                 3      0.292522  1 C  px         
+    20     -0.288284  3 H  s                  5      0.226291  1 C  pz         
+    23      0.194729  5 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 3.026284D-01
+              MO Center=  3.8D-01,  5.4D-01, -1.5D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.957860  4 H  s                  6     -1.270324  1 C  s          
+     9      0.813874  1 C  pz                 7     -0.680389  1 C  px         
+     5      0.212506  1 C  pz                 3     -0.191016  1 C  px         
+
+ Vector   23  Occ=0.000000D+00  E= 7.296398D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.858423  6 Cl s                 34     -1.713876  6 Cl s          
+    26     -0.443686  6 Cl s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.595253D-01
+              MO Center=  1.1D+00, -2.8D+00,  1.5D+00, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.932151  6 Cl py                36     -0.862671  6 Cl py         
+    33     -0.579247  6 Cl pz                37      0.536061  6 Cl pz         
+    31     -0.446206  6 Cl px                35      0.412957  6 Cl px         
+    28     -0.270842  6 Cl py                 4     -0.258320  1 C  py         
+     9     -0.210400  1 C  pz                 8      0.207805  1 C  py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.665917D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.942547  6 Cl px                35     -0.875592  6 Cl px         
+    33     -0.811637  6 Cl pz                37      0.753979  6 Cl pz         
+    27     -0.273538  6 Cl px                29      0.235546  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.668019D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.769189  6 Cl py                33      0.726719  6 Cl pz         
+    36     -0.714623  6 Cl py                37     -0.675164  6 Cl pz         
+    31      0.662369  6 Cl px                35     -0.615379  6 Cl px         
+    28     -0.223220  6 Cl py                29     -0.210895  6 Cl pz         
+    27     -0.192220  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.033441D-01
+              MO Center= -3.6D-01,  3.3D-01, -5.1D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     -0.984573  1 C  pz                 7      0.926341  1 C  px         
+    21     -0.594333  4 H  s                  3     -0.589501  1 C  px         
+     5      0.578293  1 C  pz                 6      0.400301  1 C  s          
+    22     -0.271398  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.491396D-01
+              MO Center= -1.6D-01,  8.1D-02, -4.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.900104  1 C  py                 8     -0.777337  1 C  py         
+     3     -0.447113  1 C  px                 7      0.429292  1 C  px         
+     5     -0.305244  1 C  pz                32      0.276307  6 Cl py         
+    36     -0.266874  6 Cl py                 9      0.249273  1 C  pz         
+    33     -0.190157  6 Cl pz                37      0.183645  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   1.71708098 y =   0.27796001 z =   2.87493727
+
+ moments of inertia (a.u.)
+ ------------------
+        4023.080518590725          36.446280185414        -196.239659483211
+          36.446280185414         557.312276214756        -502.148799424943
+        -196.239659483211        -502.148799424943        3705.055821742016
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.18   1.99  0.45  1.03  1.37  1.33
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.43   0.11  0.32
+    4 H    1     0.70   0.48  0.22
+    5 H    1     0.70   0.18  0.51
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -5.105287      0.000000     55.679979
+     1   0 1 0     -2.800828      0.000000      9.391558
+     1   0 0 1     -9.984556      0.000000     92.325004
+
+     2   2 0 0    -28.573722      0.000000    163.072257
+     2   1 1 0    -10.268449      0.000000     -6.158607
+     2   1 0 1    -16.902427      0.000000    263.459524
+     2   0 2 0   -168.688215      0.000000   1726.029253
+     2   0 1 1    -43.088031      0.000000    257.067850
+     2   0 0 2    -57.819930      0.000000    492.958471
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.600923   0.803074  -1.254117    0.055049  -0.045154   0.025695
+   2 F       2.338082  11.108365   5.743704    0.000027   0.000061   0.000067
+   3 H       0.492470   4.167845   1.196532    0.013891   0.049169   0.024511
+   4 H       0.710035   1.028592  -2.824824   -0.007225   0.009361  -0.001270
+   5 H      -3.670048  -0.182968  -3.342319   -0.061770  -0.013140  -0.049321
+   6 Cl      2.394725  -5.906802   3.125116    0.000029  -0.000297   0.000319
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     8
+ neb: final energy  -595.16769685353222     
+ neb: running bead                     9
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.57975502    0.75746860   -1.26695490     2.000
+     2    2.69859104   12.55001344    6.47685080     1.720
+     3    0.62157989    4.69115122    1.47064372     1.300
+     4    0.65251505    1.06704443   -2.93306329     1.300
+     5   -3.99598407   -0.34721796   -3.85928965     1.300
+     6    2.63128378   -6.82310301    3.47573504     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     29,     0 )       0
+    4 (     15,     0 )       0
+    5 (     27,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      161
+ molecular surface =    168.121 angstrom**2
+ molecular volume  =    100.156 angstrom**3
+ G(cav/disp)       =      1.701 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     520.8s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     520.8s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.0968417276  1.85D-04  7.99D-05    520.8
+                 2     -595.0968417341  1.01D-05  8.24D-06    521.1
+                 3     -595.0968417350  7.33D-06  5.67D-06    521.4
+                 4     -595.0968417341  3.45D-06  2.64D-06    521.6
+                 5     -595.0968417304  2.19D-06  1.92D-06    521.8
+                 6     -595.0968417325  1.26D-06  8.90D-07    522.0
+                 7     -595.0968417209  6.97D-07  4.92D-07    522.1
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.0968417209
+ (electrostatic) solvation energy =       595.0968417209 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.096841720931
+      One-electron energy =   -910.235775653842
+      Two-electron energy =    274.307817211826
+ Nuclear repulsion energy =     34.755744325930
+             COSMO energy =      6.075372395155
+
+        Time for solution =      1.4s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9778
+    2  -25.7453
+    3  -11.3555
+    4  -10.3674
+    5   -7.8303
+    6   -7.8303
+    7   -7.8303
+    8   -1.1934
+    9   -0.9463
+   10   -0.8782
+   11   -0.4984
+   12   -0.3684
+   13   -0.3684
+   14   -0.3684
+   15   -0.3447
+   16   -0.3023
+   17   -0.3023
+   18   -0.3023
+   19   -0.1105
+   20    0.0194
+   21    0.0377
+   22    0.2964
+   23    0.7300
+   24    0.8658
+   25    0.8667
+   26    0.8667
+   27    0.9176
+   28    0.9228
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.193408D+00
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.462685D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 8.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.565312  6 Cl s                 30      0.554587  6 Cl s          
+    26     -0.465337  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.782028D-01
+              MO Center= -5.7D-02,  4.7D-01, -1.0D+00, r^2= 8.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.599379  1 C  s                  2      0.246197  1 C  s          
+    21      0.227324  4 H  s                  1     -0.205761  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-4.984410D-01
+              MO Center= -3.9D-01,  4.2D-01, -5.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.500838  1 C  s                  5      0.341467  1 C  pz         
+     9      0.290441  1 C  pz                 3     -0.236459  1 C  px         
+    21     -0.217657  4 H  s                 22     -0.213902  4 H  s          
+     7     -0.198193  1 C  px         
+
+ Vector   12  Occ=2.000000D+00  E=-3.684258D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.493783  6 Cl py                32      0.467995  6 Cl py         
+    37     -0.298997  6 Cl pz                33     -0.283381  6 Cl pz         
+    28     -0.223956  6 Cl py         
+
+ Vector   13  Occ=2.000000D+00  E=-3.684077D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.402616  6 Cl px                37     -0.385879  6 Cl pz         
+    31      0.381663  6 Cl px                33     -0.365803  6 Cl pz         
+    27     -0.182634  6 Cl px                29      0.175044  6 Cl pz         
+    36     -0.168869  6 Cl py                32     -0.160076  6 Cl py         
+
+ Vector   14  Occ=2.000000D+00  E=-3.684055D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.413650  6 Cl px                31      0.392129  6 Cl px         
+    37      0.318159  6 Cl pz                33      0.301604  6 Cl pz         
+    36      0.259195  6 Cl py                32      0.245718  6 Cl py         
+    27     -0.187642  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.446851D-01
+              MO Center= -1.1D+00,  3.2D-01, -1.2D+00, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.487197  5 H  s                  7     -0.268546  1 C  px         
+     9     -0.250603  1 C  pz                20     -0.192704  3 H  s          
+    23      0.190455  5 H  s                  3     -0.187622  1 C  px         
+     5     -0.175545  1 C  pz                 8     -0.169703  1 C  py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.022996D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.514846  2 F  py                13      0.397518  2 F  py         
+    18      0.368915  2 F  pz                14      0.284843  2 F  pz         
+    16      0.155923  2 F  px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.022912D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.485662  2 F  pz                14      0.374990  2 F  pz         
+    16     -0.364985  2 F  px                12     -0.281813  2 F  px         
+    17     -0.237466  2 F  py                13     -0.183352  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.022910D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.517634  2 F  px                12      0.399677  2 F  px         
+    17     -0.322519  2 F  py                13     -0.249024  2 F  py         
+    18      0.231317  2 F  pz                14      0.178605  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-1.104903D-01
+              MO Center= -8.8D-02,  1.9D+00,  2.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.657616  3 H  s                 24      0.321076  5 H  s          
+    19      0.304478  3 H  s                  6     -0.175812  1 C  s          
+
+ Vector   20  Occ=0.000000D+00  E= 1.939966D-02
+              MO Center= -8.9D-01,  3.8D-01, -1.0D+00, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.551155  5 H  s                  7      0.372059  1 C  px         
+     9      0.303443  1 C  pz                 8      0.291058  1 C  py         
+    20     -0.262452  3 H  s                  3      0.259225  1 C  px         
+     5      0.206385  1 C  pz                 4      0.197589  1 C  py         
+    23      0.173587  5 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.770762D-02
+              MO Center= -3.2D-01,  4.3D-01, -6.7D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.603936  1 C  py                 4      0.361904  1 C  py         
+     7     -0.331578  1 C  px                 3     -0.204153  1 C  px         
+
+ Vector   22  Occ=0.000000D+00  E= 2.964447D-01
+              MO Center=  3.3D-01,  5.6D-01, -1.5D+00, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.894626  4 H  s                  6     -1.212406  1 C  s          
+     9      0.824477  1 C  pz                 7     -0.614491  1 C  px         
+     5      0.230880  1 C  pz                 3     -0.179277  1 C  px         
+     8     -0.159963  1 C  py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.299738D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.861673  6 Cl s                 34     -1.716971  6 Cl s          
+    26     -0.444431  6 Cl s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.657905D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.993427  6 Cl py                36     -0.922479  6 Cl py         
+    33     -0.599677  6 Cl pz                37      0.556850  6 Cl pz         
+    31     -0.437752  6 Cl px                35      0.406491  6 Cl px         
+    28     -0.288342  6 Cl py                29      0.174056  6 Cl pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.667001D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.914489  6 Cl px                35     -0.849557  6 Cl px         
+    33     -0.843505  6 Cl pz                37      0.783611  6 Cl pz         
+    27     -0.265392  6 Cl px                29      0.244792  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.667132D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.740157  6 Cl py                31      0.726737  6 Cl px         
+    33      0.695142  6 Cl pz                36     -0.687607  6 Cl py         
+    35     -0.675141  6 Cl px                37     -0.645789  6 Cl pz         
+    28     -0.214799  6 Cl py                27     -0.210905  6 Cl px         
+    29     -0.201736  6 Cl pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.175897D-01
+              MO Center= -4.3D-01,  3.8D-01, -4.7D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.073878  1 C  pz                 7     -0.802684  1 C  px         
+     5     -0.696740  1 C  pz                21      0.539454  4 H  s          
+     3      0.524621  1 C  px                 6     -0.338198  1 C  s          
+    22      0.270203  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.228362D-01
+              MO Center= -7.7D-02,  1.1D+00, -2.2D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.847569  1 C  py                 8     -0.714140  1 C  py         
+    19      0.681211  3 H  s                 20     -0.469767  3 H  s          
+     5      0.205614  1 C  pz                 7     -0.205120  1 C  px         
+    21      0.188270  4 H  s          
+
+
+ center of mass
+ --------------
+ x =   1.93622594 y =   0.20839108 z =   3.24718213
+
+ moments of inertia (a.u.)
+ ------------------
+        5184.700405580214          12.456608843102        -241.458951084301
+          12.456608843102         679.862363086050        -661.928216098497
+        -241.458951084301        -661.928216098497        4790.371153800144
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.11   1.99  0.48  0.98  1.41  1.25
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.20   0.05  0.15
+    4 H    1     0.72   0.48  0.24
+    5 H    1     0.97   0.21  0.75
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -4.628427      0.000000     62.818724
+     1   0 1 0     -1.845062      0.000000      6.913159
+     1   0 0 1     -9.896849      0.000000    104.455714
+
+     2   2 0 0    -34.742142      0.000000    202.040387
+     2   1 1 0    -13.474036      0.000000      1.961128
+     2   1 0 1    -25.113898      0.000000    331.610368
+     2   0 2 0   -206.943436      0.000000   2235.664623
+     2   0 1 1    -52.869589      0.000000    327.752258
+     2   0 0 2    -70.815926      0.000000    618.209664
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.579755   0.757469  -1.266955    0.045550  -0.009435   0.039727
+   2 F       2.698591  12.550013   6.476851    0.000025   0.000067   0.000062
+   3 H       0.621580   4.691151   1.470644    0.003820   0.016937   0.007829
+   4 H       0.652515   1.067044  -2.933063    0.002475   0.005565  -0.006643
+   5 H      -3.995984  -0.347218  -3.859290   -0.051888  -0.013034  -0.041053
+   6 Cl      2.631284  -6.823103   3.475735    0.000018  -0.000100   0.000078
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     9
+ neb: final energy  -595.09684172093137     
+ neb: sum0a,sum0b,sum0,sum0_old=  0.20884579607414477       0.21067015221776925       0.21067015221776925       0.20884579607414477                         4 F   3.1250000000000006E-003
+ neb: |<s|s>|,<g|s>=   4.5699649459721763E-002  0.20884579607414477     
+ neb: s=g and itm reset to 0
+ neb: sum,sum0,sum0_old=  0.20884579607414477       0.21067015221776925       0.20884579607414477     
+ neb: |<s|s>|,<g|s>=   4.5699649459721763E-002  0.20884579607414477     
+ neb: taking fixed point step, running internal beads
+ neb: running bead                     2
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.47776114    1.02148831   -0.72564565     2.000
+     2   -0.01101740    4.41327638    1.56371321     1.720
+     3    0.25483599    2.12728486    0.57676923     1.300
+     4    0.50359586    0.98697736   -2.34797492     1.300
+     5   -2.27034532    0.77908857   -0.26012657     1.300
+     6    0.66776205   -1.53463739    0.74045088     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     24,     0 )       0
+    3 (      5,     0 )       0
+    4 (     14,     0 )       0
+    5 (     13,     0 )       0
+    6 (     24,     0 )       0
+ number of -cosmo- surface points =       98
+ molecular surface =     90.167 angstrom**2
+ molecular volume  =     55.819 angstrom**3
+ G(cav/disp)       =      1.311 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     522.7s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     522.8s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5270229185  1.11D-03  2.69D-04    522.8
+                 2     -595.5270229702  1.78D-05  1.37D-05    523.0
+                 3     -595.5270229699  2.97D-06  2.31D-06    523.1
+                 4     -595.5270229696  4.95D-07  3.77D-07    523.2
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5270229696
+ (electrostatic) solvation energy =       595.5270229696 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.527022969619
+      One-electron energy =  -1044.136087671461
+      Two-electron energy =    339.932227245935
+ Nuclear repulsion energy =    101.748256229249
+             COSMO energy =      6.928581226657
+
+        Time for solution =      0.5s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0520
+    2  -25.8301
+    3  -11.1079
+    4  -10.4536
+    5   -7.9180
+    6   -7.9131
+    7   -7.9130
+    8   -1.2808
+    9   -1.1578
+   10   -0.8700
+   11   -0.6533
+   12   -0.6176
+   13   -0.5006
+   14   -0.4243
+   15   -0.4151
+   16   -0.3706
+   17   -0.3678
+   18   -0.2901
+   19    0.2862
+   20    0.3339
+   21    0.3848
+   22    0.5074
+   23    0.7644
+   24    0.8285
+   25    0.8356
+   26    0.8897
+   27    0.9410
+   28    1.0244
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.280833D+00
+              MO Center= -2.3D-03,  2.2D+00,  7.8D-01, r^2= 5.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.792436  2 F  s                 10     -0.245593  2 F  s          
+    11      0.224654  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.157814D+00
+              MO Center=  1.2D-01, -2.2D-01,  1.3D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.458904  6 Cl s                  6      0.415791  1 C  s          
+    26     -0.365463  6 Cl s                 34      0.300416  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.700060D-01
+              MO Center= -5.2D-03,  3.5D-02, -2.1D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.573723  1 C  s                 34     -0.459149  6 Cl s          
+    30     -0.358205  6 Cl s                 26      0.291470  6 Cl s          
+     1     -0.169805  1 C  s                  2      0.159673  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.532540D-01
+              MO Center= -1.9D-01,  3.8D-01, -4.5D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.269566  1 C  px                 5     -0.248867  1 C  pz         
+    21      0.226354  4 H  s                  7      0.224306  1 C  px         
+     9     -0.213097  1 C  pz                23     -0.187928  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-6.176166D-01
+              MO Center= -1.5D-01,  6.3D-01, -1.8D-02, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      0.207348  3 H  s                  5      0.206175  1 C  pz         
+     3      0.202396  1 C  px                 4      0.185167  1 C  py         
+     9      0.175964  1 C  pz                 7      0.174336  1 C  px         
+     8      0.155712  1 C  py                17     -0.153539  2 F  py         
+    15     -0.152288  2 F  s          
+
+ Vector   13  Occ=2.000000D+00  E=-5.006126D-01
+              MO Center=  1.2D-01, -1.7D-01,  1.6D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.408989  6 Cl py                36      0.261058  6 Cl py         
+    34     -0.216585  6 Cl s                 33     -0.214785  6 Cl pz         
+     4     -0.210700  1 C  py                 8     -0.191472  1 C  py         
+    28     -0.190121  6 Cl py                31     -0.154588  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-4.243055D-01
+              MO Center=  2.6D-01, -1.5D-01,  4.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.445725  6 Cl pz                37      0.410795  6 Cl pz         
+    32      0.250221  6 Cl py                36      0.247052  6 Cl py         
+    17      0.214239  2 F  py                29     -0.206177  6 Cl pz         
+    13      0.180125  2 F  py         
+
+ Vector   15  Occ=2.000000D+00  E=-4.151014D-01
+              MO Center=  2.5D-01, -6.0D-01,  3.1D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.512766  6 Cl px                35      0.487014  6 Cl px         
+    27     -0.237029  6 Cl px                33     -0.233065  6 Cl pz         
+    37     -0.224273  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.706052D-01
+              MO Center= -6.0D-03,  2.3D+00,  8.1D-01, r^2= 5.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18     -0.427236  2 F  pz                16      0.391073  2 F  px         
+    14     -0.338627  2 F  pz                12      0.310499  2 F  px         
+    17      0.268868  2 F  py                13      0.214055  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.678362D-01
+              MO Center= -1.8D-03,  2.3D+00,  8.0D-01, r^2= 6.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.491033  2 F  px                12      0.393069  2 F  px         
+    18      0.349188  2 F  pz                20      0.277710  3 H  s          
+    14      0.273074  2 F  pz                 6     -0.169686  1 C  s          
+    17     -0.160165  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-2.900990D-01
+              MO Center=  3.2D-03,  1.4D+00,  4.6D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.447165  2 F  py                 6      0.360366  1 C  s          
+    13      0.349982  2 F  py                18      0.271850  2 F  pz         
+    36     -0.247224  6 Cl py                 9      0.244672  1 C  pz         
+    32     -0.224980  6 Cl py                 4      0.218893  1 C  py         
+     8      0.213878  1 C  py                14      0.212606  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 2.862275D-01
+              MO Center= -3.2D-02, -6.8D-02, -8.2D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.835293  1 C  s                 34     -1.076966  6 Cl s          
+     8     -1.044516  1 C  py                36     -0.976229  6 Cl py         
+    37      0.608004  6 Cl pz                24     -0.511476  5 H  s          
+    35      0.463041  6 Cl px                22     -0.421169  4 H  s          
+     9      0.391991  1 C  pz                 4     -0.282682  1 C  py         
+
+ Vector   20  Occ=0.000000D+00  E= 3.338757D-01
+              MO Center= -4.1D-01,  4.6D-01, -6.1D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.784488  1 C  s                 24     -1.342863  5 H  s          
+    22     -1.303340  4 H  s                  9     -0.616873  1 C  pz         
+     7     -0.500861  1 C  px                 8      0.264732  1 C  py         
+    36      0.264297  6 Cl py                30      0.258953  6 Cl s          
+    20     -0.171481  3 H  s                  5     -0.150742  1 C  pz         
+
+ Vector   21  Occ=0.000000D+00  E= 3.847566D-01
+              MO Center= -4.9D-01,  4.0D-01, -7.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.969859  4 H  s                 24     -1.940299  5 H  s          
+     7     -1.489194  1 C  px                 9      1.204978  1 C  pz         
+     3     -0.207522  1 C  px                20     -0.185479  3 H  s          
+     5      0.159920  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 5.073512D-01
+              MO Center=  1.9D-01,  7.7D-01,  2.9D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.712028  3 H  s                  6     -1.624324  1 C  s          
+     9     -1.203696  1 C  pz                 8     -0.831364  1 C  py         
+     7     -0.781742  1 C  px                34      0.593223  6 Cl s          
+    15     -0.554575  2 F  s                 30     -0.500452  6 Cl s          
+    24     -0.409773  5 H  s                 17      0.333290  2 F  py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.643695D-01
+              MO Center=  4.7D-01, -1.2D+00,  4.8D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -1.465612  6 Cl s                 30      1.363492  6 Cl s          
+    32     -0.752755  6 Cl py                36      0.562594  6 Cl py         
+    20      0.424109  3 H  s                  8     -0.399819  1 C  py         
+     6     -0.368680  1 C  s                 26     -0.303895  6 Cl s          
+    31      0.233587  6 Cl px                33      0.224220  6 Cl pz         
+
+ Vector   24  Occ=0.000000D+00  E= 8.285302D-01
+              MO Center=  2.6D-01, -8.3D-01,  2.5D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -1.016094  6 Cl pz                33      0.964033  6 Cl pz         
+    35     -0.675301  6 Cl px                31      0.631739  6 Cl px         
+    34      0.445205  6 Cl s                 32      0.318131  6 Cl py         
+    29     -0.273760  6 Cl pz                30     -0.262306  6 Cl s          
+     6     -0.221945  1 C  s                  9     -0.207287  1 C  pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.356355D-01
+              MO Center=  3.8D-01, -8.4D-01,  4.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35     -1.024985  6 Cl px                31      1.007166  6 Cl px         
+    37      0.734530  6 Cl pz                33     -0.706313  6 Cl pz         
+    27     -0.286064  6 Cl px                24     -0.253974  5 H  s          
+    22      0.246812  4 H  s                 29      0.200200  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.896582D-01
+              MO Center= -3.0D-01,  6.9D-02, -3.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.429695  6 Cl s                 30     -1.048597  6 Cl s          
+    36      0.802648  6 Cl py                 8      0.672809  1 C  py         
+    20     -0.561452  3 H  s                  9      0.543387  1 C  pz         
+    37     -0.542250  6 Cl pz                35     -0.530831  6 Cl px         
+     7      0.519717  1 C  px                32     -0.472430  6 Cl py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.410015D-01
+              MO Center=  3.0D-01,  2.2D-01,  2.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -1.523333  6 Cl s                 20      1.445416  3 H  s          
+    36     -1.344635  6 Cl py                30      0.974488  6 Cl s          
+     7      0.750857  1 C  px                32      0.723756  6 Cl py         
+     3     -0.394552  1 C  px                15     -0.379276  2 F  s          
+    19     -0.339145  3 H  s                 24      0.274264  5 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.024373D+00
+              MO Center= -3.7D-02,  6.7D-01, -3.7D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.218871  1 C  pz                 7     -1.003273  1 C  px         
+     8     -0.935601  1 C  py                34     -0.714081  6 Cl s          
+     5     -0.582858  1 C  pz                 4      0.578043  1 C  py         
+    21      0.573516  4 H  s                 22      0.534111  4 H  s          
+    36     -0.504685  6 Cl py                24     -0.450624  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.23024371 y =   0.67200861 z =   0.65002636
+
+ moments of inertia (a.u.)
+ ------------------
+         488.661667790403          54.025209899830         -10.349277539317
+          54.025209899830          68.947230512342         -51.039055833685
+         -10.349277539317         -51.039055833685         460.099831207058
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.98   1.99  0.38  1.75  1.26  1.61
+    2 F    9     9.80   1.98  0.42  2.48  1.56  3.35
+    3 H    1     0.54   0.46  0.08
+    4 H    1     0.76   0.50  0.25
+    5 H    1     0.75   0.51  0.23
+    6 Cl  17    17.18   2.00  1.96  5.91  1.10  3.07  0.86  2.27
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.352734      0.000000      6.874318
+     1   0 1 0     -2.563642      0.000000     23.652932
+     1   0 0 1     -1.621167      0.000000     20.275878
+
+     2   2 0 0    -19.372114      0.000000     14.424049
+     2   1 1 0      0.684031      0.000000    -21.516558
+     2   1 0 1     -0.799703      0.000000      9.885753
+     2   0 2 0    -36.914736      0.000000    227.697053
+     2   0 1 1     -4.955788      0.000000     37.051847
+     2   0 0 2    -21.755446      0.000000     40.400023
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.477761   1.021488  -0.725646   -0.003174   0.027066   0.045760
+   2 F      -0.011017   4.413276   1.563713   -0.005171  -0.075840  -0.049970
+   3 H       0.254836   2.127285   0.576769   -0.016392  -0.093077  -0.020943
+   4 H       0.503596   0.986977  -2.347975    0.001008  -0.017155   0.074281
+   5 H      -2.270345   0.779089  -0.260127    0.091237  -0.017240   0.023964
+   6 Cl      0.667762  -1.534637   0.740451   -0.067507   0.176246  -0.073092
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     2
+ neb: final energy  -595.52702296961945     
+ neb: running bead                     3
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.59982496    1.01584783   -1.16330112     2.000
+     2    0.48094008    4.75909090    2.77282768     1.720
+     3   -0.16655907    2.64876782   -0.09784105     1.300
+     4    0.81899462    0.93723948   -2.55196808     1.300
+     5   -2.29130371    0.70036263   -0.15572707     1.300
+     6    0.77296403   -1.83556138    1.22729688     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     22,     0 )       0
+    2 (     28,     0 )       0
+    3 (      8,     0 )       0
+    4 (     12,     0 )       0
+    5 (     13,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      109
+ molecular surface =    105.727 angstrom**2
+ molecular volume  =     65.218 angstrom**3
+ G(cav/disp)       =      1.389 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     523.5s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     523.5s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5890465607  3.27D-04  8.01D-05    523.5
+                 2     -595.5890465710  4.75D-06  2.59D-06    523.8
+                 3     -595.5890465742  8.11D-07  6.51D-07    523.9
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5890465742
+ (electrostatic) solvation energy =       595.5890465742 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.589046574208
+      One-electron energy =  -1010.088872962411
+      Two-electron energy =    322.972851145684
+ Nuclear repulsion energy =     84.644696596228
+             COSMO energy =      6.882278646292
+
+        Time for solution =      0.5s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0592
+    2  -25.8081
+    3  -11.2332
+    4  -10.4506
+    5   -7.9141
+    6   -7.9116
+    7   -7.9114
+    8   -1.2349
+    9   -1.0662
+   10   -0.9320
+   11   -0.6828
+   12   -0.5597
+   13   -0.4458
+   14   -0.4261
+   15   -0.4169
+   16   -0.3454
+   17   -0.3449
+   18   -0.3284
+   19    0.1222
+   20    0.2545
+   21    0.3812
+   22    0.4257
+   23    0.7299
+   24    0.8096
+   25    0.8403
+   26    0.8793
+   27    0.9270
+   28    1.0488
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.234913D+00
+              MO Center=  2.5D-01,  2.5D+00,  1.5D+00, r^2= 3.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.828504  2 F  s                 10     -0.253187  2 F  s          
+    11      0.229356  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.066212D+00
+              MO Center=  1.6D-01, -4.4D-01,  2.6D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.472553  6 Cl s                 34      0.397029  6 Cl s          
+    26     -0.379605  6 Cl s                  6      0.358560  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.319752D-01
+              MO Center= -6.1D-02,  1.4D-01, -1.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.540687  1 C  s                 34     -0.366154  6 Cl s          
+    30     -0.330530  6 Cl s                 26      0.275092  6 Cl s          
+     2      0.182603  1 C  s                  1     -0.176148  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.828301D-01
+              MO Center= -2.6D-01,  4.7D-01, -6.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.309204  1 C  px                 7      0.277630  1 C  px         
+     5     -0.254487  1 C  pz                21      0.235264  4 H  s          
+     9     -0.230981  1 C  pz                23     -0.203508  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.597028D-01
+              MO Center= -2.1D-01,  5.5D-01, -2.9D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.316236  1 C  py                 8      0.273600  1 C  py         
+    19      0.236995  3 H  s                 20      0.178400  3 H  s          
+     5      0.172602  1 C  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-4.458128D-01
+              MO Center=  2.3D-01, -6.6D-01,  3.7D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.465886  6 Cl py                36      0.416325  6 Cl py         
+    28     -0.220165  6 Cl py                33     -0.207359  6 Cl pz         
+    37     -0.176735  6 Cl pz                 9      0.163336  1 C  pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.261119D-01
+              MO Center=  4.0D-01, -9.3D-01,  6.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.394769  6 Cl pz                31      0.389595  6 Cl px         
+    37     -0.370649  6 Cl pz                35      0.368320  6 Cl px         
+    29      0.184115  6 Cl pz                32     -0.183993  6 Cl py         
+    27     -0.181777  6 Cl px                36     -0.174952  6 Cl py         
+
+ Vector   15  Occ=2.000000D+00  E=-4.169361D-01
+              MO Center=  3.1D-01, -7.1D-01,  5.3D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.415046  6 Cl px                35      0.392137  6 Cl px         
+    33      0.306869  6 Cl pz                37      0.285727  6 Cl pz         
+    32      0.203919  6 Cl py                27     -0.193512  6 Cl px         
+    36      0.194157  6 Cl py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.454442D-01
+              MO Center=  2.5D-01,  2.5D+00,  1.5D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.618803  2 F  px                12      0.490092  2 F  px         
+    18     -0.169190  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.449312D-01
+              MO Center=  2.6D-01,  2.5D+00,  1.5D+00, r^2= 4.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.534609  2 F  py                13      0.423066  2 F  py         
+    18     -0.326601  2 F  pz                14     -0.259309  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.283632D-01
+              MO Center=  2.1D-01,  2.3D+00,  1.3D+00, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.487421  2 F  pz                14      0.394145  2 F  pz         
+    17      0.327744  2 F  py                20     -0.322821  3 H  s          
+     6      0.283476  1 C  s                 13      0.266313  2 F  py         
+     8      0.209059  1 C  py         
+
+ Vector   19  Occ=0.000000D+00  E= 1.221997D-01
+              MO Center= -1.5D-01,  1.9D-01, -3.1D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.563077  1 C  pz                 8     -0.510091  1 C  py         
+    36     -0.449947  6 Cl py                 7      0.408270  1 C  px         
+    37      0.363372  6 Cl pz                 6      0.319066  1 C  s          
+    34     -0.313046  6 Cl s                  4     -0.240386  1 C  py         
+     5      0.235856  1 C  pz                32     -0.219753  6 Cl py         
+
+ Vector   20  Occ=0.000000D+00  E= 2.544987D-01
+              MO Center= -4.2D-01,  3.9D-01, -6.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.739899  1 C  s                 24     -1.187720  5 H  s          
+    22     -1.119305  4 H  s                  8     -0.330892  1 C  py         
+     9     -0.170420  1 C  pz                 7     -0.153417  1 C  px         
+
+ Vector   21  Occ=0.000000D+00  E= 3.812429D-01
+              MO Center= -3.7D-01,  3.6D-01, -8.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      2.009341  4 H  s                 24     -1.934002  5 H  s          
+     7     -1.489530  1 C  px                 9      1.171571  1 C  pz         
+     3     -0.250511  1 C  px                 5      0.182823  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 4.257437D-01
+              MO Center= -1.1D-01,  1.3D+00, -1.1D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.047313  3 H  s                  6     -1.463626  1 C  s          
+     8     -0.953041  1 C  py                 9     -0.641664  1 C  pz         
+     7     -0.270667  1 C  px                15     -0.225736  2 F  s          
+    18      0.225192  2 F  pz                30     -0.224754  6 Cl s          
+     4     -0.218747  1 C  py                34      0.176636  6 Cl s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.299211D-01
+              MO Center=  5.6D-01, -1.2D+00,  8.0D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.662757  6 Cl s                 34     -1.599688  6 Cl s          
+    32     -0.391172  6 Cl py                26     -0.382654  6 Cl s          
+    36      0.306564  6 Cl py                20      0.277997  3 H  s          
+    33      0.246020  6 Cl pz                31      0.209256  6 Cl px         
+     6     -0.207202  1 C  s                 37     -0.190465  6 Cl pz         
+
+ Vector   24  Occ=0.000000D+00  E= 8.095604D-01
+              MO Center=  2.5D-01, -6.1D-01,  3.9D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.762394  6 Cl pz                37     -0.697333  6 Cl pz         
+    32      0.643342  6 Cl py                36     -0.573487  6 Cl py         
+    31      0.424771  6 Cl px                35     -0.378955  6 Cl px         
+    19      0.248388  3 H  s                  5      0.232856  1 C  pz         
+     9     -0.228244  1 C  pz                 4      0.221790  1 C  py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.403423D-01
+              MO Center=  4.2D-01, -9.6D-01,  6.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.007942  6 Cl px                35     -0.980545  6 Cl px         
+    37      0.704205  6 Cl pz                33     -0.687922  6 Cl pz         
+    24     -0.331099  5 H  s                 27     -0.287678  6 Cl px         
+    22      0.202537  4 H  s                 29      0.196315  6 Cl pz         
+    36     -0.195476  6 Cl py                32      0.169837  6 Cl py         
+
+ Vector   26  Occ=0.000000D+00  E= 8.793433D-01
+              MO Center=  1.2D-01, -3.4D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.170786  6 Cl py                34      0.998570  6 Cl s          
+    32     -0.885184  6 Cl py                 9     -0.701003  1 C  pz         
+    30     -0.703097  6 Cl s                 35     -0.519590  6 Cl px         
+     8      0.503393  1 C  py                37     -0.451410  6 Cl pz         
+     5      0.431212  1 C  pz                31      0.383884  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.270132D-01
+              MO Center= -2.0D-01, -4.4D-02, -3.9D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.069074  1 C  py                37     -0.753233  6 Cl pz         
+    34      0.707623  6 Cl s                  4     -0.552207  1 C  py         
+    33      0.522419  6 Cl pz                35     -0.519296  6 Cl px         
+    30     -0.506235  6 Cl s                 19     -0.455723  3 H  s          
+     7      0.417168  1 C  px                22     -0.367988  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.048813D+00
+              MO Center= -3.3D-01,  4.9D-01, -5.5D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.754020  1 C  py                 4     -0.685014  1 C  py         
+     7     -0.592715  1 C  px                 3      0.530153  1 C  px         
+     6      0.519747  1 C  s                  5      0.452151  1 C  pz         
+    32      0.415851  6 Cl py                36     -0.372378  6 Cl py         
+    30      0.310185  6 Cl s                 33     -0.305921  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   0.39595414 y =   0.61947061 z =   1.14231800
+
+ moments of inertia (a.u.)
+ ------------------
+         674.027063247019          31.652833524881         -33.947071177676
+          31.652833524881         156.337778747780        -106.145900715861
+         -33.947071177676        -106.145900715861         567.256486736832
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.73   1.99  0.39  1.50  1.19  1.66
+    2 F    9     9.85   1.98  0.42  2.47  1.58  3.40
+    3 H    1     0.69   0.45  0.24
+    4 H    1     0.64   0.46  0.18
+    5 H    1     0.62   0.45  0.17
+    6 Cl  17    17.47   2.00  1.96  5.91  1.09  2.96  0.92  2.64
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -1.073979      0.000000     12.231031
+     1   0 1 0     -2.579145      0.000000     22.008732
+     1   0 0 1     -3.502163      0.000000     36.034153
+
+     2   2 0 0    -19.449505      0.000000     20.346084
+     2   1 1 0     -1.570376      0.000000     -8.454763
+     2   1 0 1     -2.660420      0.000000     30.598962
+     2   0 2 0    -41.111080      0.000000    275.694948
+     2   0 1 1    -11.172836      0.000000     70.617562
+     2   0 0 2    -26.671852      0.000000    109.469522
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.599825   1.015848  -1.163301   -0.031316  -0.014111  -0.072308
+   2 F       0.480940   4.759091   2.772828    0.001806   0.001471   0.007941
+   3 H      -0.166559   2.648768  -0.097841   -0.025148  -0.023429  -0.028545
+   4 H       0.818995   0.937239  -2.551968    0.020959   0.020960   0.041862
+   5 H      -2.291304   0.700363  -0.155727    0.046649   0.017701   0.051406
+   6 Cl      0.772964  -1.835561   1.227297   -0.012951  -0.002592  -0.000356
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     3
+ neb: final energy  -595.58904657420806     
+ neb: running bead                     4
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.58782631    1.00072303   -1.09726246     2.000
+     2    1.08463217    6.07374233    3.34418322     1.720
+     3   -0.26403034    2.74889366    0.09216206     1.300
+     4    0.76626463    0.96264556   -2.66805854     1.300
+     5   -2.63775444    0.67831418   -0.76631566     1.300
+     6    0.98439835   -2.63482783    1.48916941     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     23,     0 )       0
+    2 (     31,     0 )       0
+    3 (     15,     0 )       0
+    4 (     12,     0 )       0
+    5 (     16,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      125
+ molecular surface =    117.143 angstrom**2
+ molecular volume  =     71.461 angstrom**3
+ G(cav/disp)       =      1.446 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     524.2s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     524.2s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5803287261  3.26D-04  1.27D-04    524.2
+                 2     -595.5803287376  5.30D-06  2.97D-06    524.5
+                 3     -595.5803287361  8.52D-07  5.34D-07    524.6
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5803287361
+ (electrostatic) solvation energy =       595.5803287361 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.580328736081
+      One-electron energy =   -978.588783482435
+      Two-electron energy =    307.374156945148
+ Nuclear repulsion energy =     69.302717036489
+             COSMO energy =      6.331580764717
+
+        Time for solution =      0.4s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0509
+    2  -25.7713
+    3  -11.3147
+    4  -10.4387
+    5   -7.9019
+    6   -7.9004
+    7   -7.9003
+    8   -1.2085
+    9   -1.0162
+   10   -0.9564
+   11   -0.6695
+   12   -0.5885
+   13   -0.4220
+   14   -0.4159
+   15   -0.4151
+   16   -0.3188
+   17   -0.3187
+   18   -0.3125
+   19    0.0383
+   20    0.2503
+   21    0.3100
+   22    0.3384
+   23    0.7149
+   24    0.7936
+   25    0.8142
+   26    0.8761
+   27    0.9351
+   28    0.9991
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.208457D+00
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.840038  2 F  s                 10     -0.254252  2 F  s          
+    11      0.226370  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.016230D+00
+              MO Center=  3.0D-01, -8.7D-01,  4.3D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.498593  6 Cl s                 34      0.452344  6 Cl s          
+    26     -0.402975  6 Cl s                  6      0.309253  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.564007D-01
+              MO Center= -1.3D-01,  1.5D-01, -2.4D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.548197  1 C  s                 34     -0.299611  6 Cl s          
+    30     -0.286896  6 Cl s                 26      0.240168  6 Cl s          
+     2      0.202978  1 C  s                  1     -0.184335  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.694628D-01
+              MO Center= -3.2D-01,  5.0D-01, -7.4D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.346127  1 C  px                 7      0.283093  1 C  px         
+    21      0.238732  4 H  s                  5     -0.231157  1 C  pz         
+    23     -0.203426  5 H  s                  9     -0.187681  1 C  pz         
+
+ Vector   12  Occ=2.000000D+00  E=-5.885112D-01
+              MO Center= -3.4D-01,  7.2D-01, -4.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.295048  1 C  py                19      0.253473  3 H  s          
+     8      0.243159  1 C  py                 5      0.240710  1 C  pz         
+    20      0.199857  3 H  s                  9      0.193979  1 C  pz         
+     3      0.164012  1 C  px                23     -0.150688  5 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-4.219715D-01
+              MO Center=  3.9D-01, -1.1D+00,  5.7D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.442033  6 Cl py                36      0.428874  6 Cl py         
+    33     -0.217694  6 Cl pz                28     -0.210280  6 Cl py         
+    37     -0.211162  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.158794D-01
+              MO Center=  5.2D-01, -1.4D+00,  7.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.477854  6 Cl px                35      0.456455  6 Cl px         
+    33     -0.330060  6 Cl pz                37     -0.315012  6 Cl pz         
+    27     -0.223883  6 Cl px                29      0.154642  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.150766D-01
+              MO Center=  5.1D-01, -1.4D+00,  7.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.397265  6 Cl pz                37      0.379777  6 Cl pz         
+    32      0.303513  6 Cl py                31      0.292107  6 Cl px         
+    36      0.288320  6 Cl py                35      0.279313  6 Cl px         
+    29     -0.186337  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.187857D-01
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 4.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.618801  2 F  px                12      0.483498  2 F  px         
+    18     -0.150481  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.187179D-01
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.461123  2 F  py                18     -0.456427  2 F  pz         
+    13      0.360330  2 F  py                14     -0.356617  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.125117D-01
+              MO Center=  5.6D-01,  3.2D+00,  1.7D+00, r^2= 6.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.432113  2 F  py                18      0.429172  2 F  pz         
+    13      0.335656  2 F  py                14      0.333206  2 F  pz         
+    20     -0.238806  3 H  s                 16      0.192288  2 F  px         
+     6      0.175954  1 C  s          
+
+ Vector   19  Occ=0.000000D+00  E= 3.826759D-02
+              MO Center= -1.2D-01,  1.2D-01, -2.8D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.496516  1 C  py                 9     -0.416970  1 C  pz         
+     6     -0.324015  1 C  s                 36      0.305200  6 Cl py         
+     4      0.284930  1 C  py                 7     -0.269994  1 C  px         
+     5     -0.237537  1 C  pz                32      0.211066  6 Cl py         
+    37     -0.209999  6 Cl pz                 3     -0.153513  1 C  px         
+
+ Vector   20  Occ=0.000000D+00  E= 2.503121D-01
+              MO Center= -5.5D-01,  4.6D-01, -8.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.729770  1 C  s                 24     -1.212239  5 H  s          
+    22     -1.122623  4 H  s                  9     -0.393892  1 C  pz         
+     7     -0.275857  1 C  px                20     -0.202203  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.099841D-01
+              MO Center= -1.7D-01,  1.3D+00, -1.7D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.769186  3 H  s                  6     -0.946353  1 C  s          
+     8     -0.876557  1 C  py                 9     -0.534440  1 C  pz         
+     7     -0.375323  1 C  px                24     -0.297206  5 H  s          
+     4     -0.236123  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 3.383972D-01
+              MO Center= -4.3D-01,  4.4D-01, -1.0D+00, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.686251  4 H  s                 24     -1.526332  5 H  s          
+     7     -1.305165  1 C  px                 9      0.867259  1 C  pz         
+    20     -0.276762  3 H  s                  3     -0.274047  1 C  px         
+     5      0.179744  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.148597D-01
+              MO Center=  5.7D-01, -1.6D+00,  8.5D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.755512  6 Cl s                 34     -1.641849  6 Cl s          
+    26     -0.412283  6 Cl s                 32     -0.251578  6 Cl py         
+    36      0.218132  6 Cl py                 4     -0.169922  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 7.936344D-01
+              MO Center=  2.2D-01, -7.4D-01,  3.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.755030  6 Cl pz                37     -0.680465  6 Cl pz         
+    32      0.521207  6 Cl py                36     -0.461696  6 Cl py         
+     9     -0.405972  1 C  pz                31      0.372435  6 Cl px         
+     5      0.338694  1 C  pz                35     -0.335690  6 Cl px         
+     8     -0.319761  1 C  py                19      0.280109  3 H  s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.141937D-01
+              MO Center=  4.4D-01, -1.1D+00,  6.3D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.003334  6 Cl px                35     -0.921246  6 Cl px         
+    33     -0.567589  6 Cl pz                37      0.526963  6 Cl pz         
+     7     -0.476314  1 C  px                27     -0.291051  6 Cl px         
+     9      0.287369  1 C  pz                21      0.208498  4 H  s          
+    24     -0.195063  5 H  s                  3      0.189871  1 C  px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.760645D-01
+              MO Center=  1.9D-01, -7.4D-01,  2.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -1.076525  6 Cl py                32      1.017360  6 Cl py         
+     9      0.468947  1 C  pz                34     -0.402615  6 Cl s          
+    21      0.378750  4 H  s                 23      0.351577  5 H  s          
+    30      0.340955  6 Cl s                 28     -0.288041  6 Cl py         
+    35      0.265659  6 Cl px                 5     -0.249449  1 C  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.350514D-01
+              MO Center=  2.8D-02, -4.0D-01, -7.7D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -0.745073  6 Cl pz                 8      0.714573  1 C  py         
+    33      0.692274  6 Cl pz                 9      0.527974  1 C  pz         
+    35     -0.503945  6 Cl px                 5     -0.472502  1 C  pz         
+    31      0.465314  6 Cl px                 7      0.442071  1 C  px         
+    19     -0.408584  3 H  s                  3     -0.357959  1 C  px         
+
+ Vector   28  Occ=0.000000D+00  E= 9.991476D-01
+              MO Center= -2.4D-01,  5.2D-01, -5.4D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.937727  1 C  py                 4     -0.784914  1 C  py         
+     9     -0.653490  1 C  pz                 5      0.557758  1 C  pz         
+     7      0.434597  1 C  px                21     -0.336600  4 H  s          
+    32      0.329448  6 Cl py                 6      0.321382  1 C  s          
+    19     -0.298615  3 H  s                 24      0.255794  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.66419664 y =   0.57525657 z =   1.43603590
+
+ moments of inertia (a.u.)
+ ------------------
+        1111.789977143452           0.752718948027         -62.061402156791
+           0.752718948027         207.588808042099        -175.656295833530
+         -62.061402156791        -175.656295833530         979.443925544418
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.41   1.99  0.41  1.39  1.16  1.46
+    2 F    9     9.95   1.98  0.41  2.48  1.60  3.47
+    3 H    1     0.71   0.44  0.27
+    4 H    1     0.65   0.44  0.20
+    5 H    1     0.65   0.44  0.21
+    6 Cl  17    17.65   2.00  1.96  5.91  1.08  2.92  0.95  2.83
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -2.123179      0.000000     20.833983
+     1   0 1 0     -3.278567      0.000000     20.265800
+     1   0 0 1     -4.896891      0.000000     45.487742
+
+     2   2 0 0    -20.169147      0.000000     36.749385
+     2   1 1 0     -5.266323      0.000000      9.889859
+     2   1 0 1     -4.547061      0.000000     61.388367
+     2   0 2 0    -58.242100      0.000000    464.984406
+     2   0 1 1    -17.988107      0.000000    106.679191
+     2   0 0 2    -30.599979      0.000000    153.289866
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.587826   1.000723  -1.097262    0.001186  -0.048974  -0.050178
+   2 F       1.084632   6.073742   3.344183    0.004805   0.010247   0.011216
+   3 H      -0.264030   2.748894   0.092162   -0.017184   0.028704  -0.001717
+   4 H       0.766265   0.962646  -2.668059    0.024602   0.023370  -0.008026
+   5 H      -2.637754   0.678314  -0.766316   -0.026389   0.022248   0.025933
+   6 Cl      0.984398  -2.634828   1.489169    0.012979  -0.035596   0.022773
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     4
+ neb: final energy  -595.58032873608067     
+ neb: running bead                     5
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.55471726    0.95409964   -1.05417660     2.000
+     2    1.04994564    7.51473155    3.51306033     1.720
+     3   -0.03582606    2.94201165    0.39231284     1.300
+     4    0.75067401    0.97631840   -2.68111767     1.300
+     5   -2.67286248    0.37584130   -1.90755731     1.300
+     6    1.01053620   -3.08537423    1.48468980     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     21,     0 )       0
+    2 (     32,     0 )       0
+    3 (     17,     0 )       0
+    4 (     14,     0 )       0
+    5 (     17,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      129
+ molecular surface =    127.918 angstrom**2
+ molecular volume  =     77.183 angstrom**3
+ G(cav/disp)       =      1.500 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     524.9s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     524.9s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5177912157  3.27D-04  1.05D-04    525.0
+                 2     -595.5177912295  1.84D-05  1.33D-05    525.2
+                 3     -595.5177912251  5.06D-06  3.90D-06    525.4
+                 4     -595.5177912296  1.44D-06  1.13D-06    525.6
+                 5     -595.5177912341  4.11D-07  3.16D-07    525.7
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5177912341
+ (electrostatic) solvation energy =       595.5177912341 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.517791234116
+      One-electron energy =   -962.791450408583
+      Two-electron energy =    299.653683390675
+ Nuclear repulsion energy =     61.672220561653
+             COSMO energy =      5.947755222139
+
+        Time for solution =      0.8s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0449
+    2  -25.7521
+    3  -11.3533
+    4  -10.4325
+    5   -7.8956
+    6   -7.8943
+    7   -7.8943
+    8   -1.1972
+    9   -1.0010
+   10   -0.9377
+   11   -0.6006
+   12   -0.5868
+   13   -0.4124
+   14   -0.4110
+   15   -0.4106
+   16   -0.3064
+   17   -0.3064
+   18   -0.3047
+   19    0.0098
+   20    0.1936
+   21    0.2672
+   22    0.2963
+   23    0.7116
+   24    0.8002
+   25    0.8176
+   26    0.8849
+   27    0.9338
+   28    1.0043
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.197230D+00
+              MO Center=  5.6D-01,  4.0D+00,  1.9D+00, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.842720  2 F  s                 10     -0.254355  2 F  s          
+    11      0.224789  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.001044D+00
+              MO Center=  4.5D-01, -1.4D+00,  6.2D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.543791  6 Cl s                 34      0.508002  6 Cl s          
+    26     -0.442634  6 Cl s                  6      0.200265  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.376875D-01
+              MO Center= -1.6D-01,  3.4D-01, -6.0D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.606268  1 C  s                  2      0.216688  1 C  s          
+     1     -0.199334  1 C  s                 34     -0.195853  6 Cl s          
+    30     -0.184261  6 Cl s                 21      0.160876  4 H  s          
+    26      0.155356  6 Cl s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.006199D-01
+              MO Center= -5.2D-01,  4.1D-01, -7.8D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.389810  1 C  px                 7      0.324500  1 C  px         
+    23     -0.226100  5 H  s                 21      0.198552  4 H  s          
+    24     -0.193560  5 H  s                 22      0.151697  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.867555D-01
+              MO Center= -1.8D-01,  8.3D-01, -3.5D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.328392  1 C  pz                 9      0.288849  1 C  pz         
+    19      0.229140  3 H  s                  4      0.217832  1 C  py         
+    20      0.215427  3 H  s                  8      0.206916  1 C  py         
+
+ Vector   13  Occ=2.000000D+00  E=-4.124400D-01
+              MO Center=  4.3D-01, -1.4D+00,  6.3D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.423707  6 Cl pz                37      0.415878  6 Cl pz         
+    32     -0.298569  6 Cl py                36     -0.299523  6 Cl py         
+    29     -0.200690  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.110438D-01
+              MO Center=  5.3D-01, -1.6D+00,  7.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.560989  6 Cl px                35      0.541148  6 Cl px         
+    27     -0.263483  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-4.106392D-01
+              MO Center=  5.2D-01, -1.6D+00,  7.5D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.422714  6 Cl py                36      0.411271  6 Cl py         
+    33      0.369777  6 Cl pz                37      0.353254  6 Cl pz         
+    28     -0.199470  6 Cl py                29     -0.172859  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.064342D-01
+              MO Center=  5.6D-01,  4.0D+00,  1.9D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.596848  2 F  px                12      0.462335  2 F  px         
+    17     -0.221931  2 F  py                13     -0.171963  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.064178D-01
+              MO Center=  5.6D-01,  4.0D+00,  1.9D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.532929  2 F  pz                14      0.412809  2 F  pz         
+    17     -0.294124  2 F  py                16     -0.231926  2 F  px         
+    13     -0.227897  2 F  py                12     -0.179677  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.047348D-01
+              MO Center=  5.5D-01,  4.0D+00,  1.8D+00, r^2= 5.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.535754  2 F  py                13      0.413522  2 F  py         
+    18      0.347537  2 F  pz                14      0.268156  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 9.846729D-03
+              MO Center= -1.4D-01,  8.2D-02, -2.6D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.491278  1 C  py                 6     -0.415857  1 C  s          
+     9     -0.350724  1 C  pz                 4      0.304438  1 C  py         
+    36      0.266635  6 Cl py                 5     -0.220676  1 C  pz         
+    32      0.204547  6 Cl py                 7     -0.169387  1 C  px         
+    37     -0.163979  6 Cl pz         
+
+ Vector   20  Occ=0.000000D+00  E= 1.936261D-01
+              MO Center= -4.5D-01,  1.0D+00, -2.8D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.228899  1 C  s                 20     -1.063275  3 H  s          
+    24     -0.771858  5 H  s                  8      0.480304  1 C  py         
+     7     -0.280056  1 C  px                22     -0.231171  4 H  s          
+     4      0.182933  1 C  py         
+
+ Vector   21  Occ=0.000000D+00  E= 2.672435D-01
+              MO Center= -8.7D-01,  6.1D-01, -6.2D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.347386  5 H  s                 20     -0.894665  3 H  s          
+     7      0.748705  1 C  px                 9      0.623508  1 C  pz         
+     8      0.578945  1 C  py                 6     -0.397494  1 C  s          
+     3      0.230568  1 C  px                 5      0.188754  1 C  pz         
+     4      0.183152  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 2.962806D-01
+              MO Center=  3.4D-01,  5.1D-01, -1.4D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.904159  4 H  s                  6     -1.068685  1 C  s          
+     9      0.819984  1 C  pz                 7     -0.789152  1 C  px         
+     3     -0.202535  1 C  px                 5      0.202018  1 C  pz         
+    24     -0.200440  5 H  s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.116318D-01
+              MO Center=  5.8D-01, -1.7D+00,  8.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.767643  6 Cl s                 34     -1.641767  6 Cl s          
+    26     -0.417712  6 Cl s                 32     -0.197809  6 Cl py         
+     4     -0.183472  1 C  py                36      0.183595  6 Cl py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.001683D-01
+              MO Center=  2.7D-01, -1.0D+00,  4.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.801226  6 Cl px                35     -0.726575  6 Cl px         
+    33     -0.649174  6 Cl pz                37      0.590163  6 Cl pz         
+     7     -0.458581  1 C  px                 9      0.406121  1 C  pz         
+     3      0.330430  1 C  px                21      0.318505  4 H  s          
+     5     -0.275259  1 C  pz                27     -0.233438  6 Cl px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.175739D-01
+              MO Center=  4.6D-01, -1.4D+00,  6.5D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.725018  6 Cl pz                37     -0.674916  6 Cl pz         
+    32      0.665867  6 Cl py                31      0.635652  6 Cl px         
+    36     -0.616749  6 Cl py                35     -0.591757  6 Cl px         
+     9     -0.224525  1 C  pz                29     -0.209975  6 Cl pz         
+    28     -0.192925  6 Cl py                27     -0.184081  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.848760D-01
+              MO Center=  4.0D-01, -1.3D+00,  5.6D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.965446  6 Cl py                36     -0.940319  6 Cl py         
+    33     -0.528400  6 Cl pz                37      0.511105  6 Cl pz         
+    31     -0.390430  6 Cl px                35      0.381094  6 Cl px         
+    28     -0.276944  6 Cl py                30      0.238460  6 Cl s          
+    34     -0.238742  6 Cl s                  4     -0.210972  1 C  py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.338107D-01
+              MO Center= -1.4D-01, -1.3D-01, -2.4D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.870071  1 C  px                 9     -0.845630  1 C  pz         
+    35     -0.552319  6 Cl px                 5      0.533154  1 C  pz         
+     3     -0.524216  1 C  px                31      0.514289  6 Cl px         
+    37      0.465879  6 Cl pz                21     -0.458095  4 H  s          
+    33     -0.448859  6 Cl pz                 6      0.243880  1 C  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.004309D+00
+              MO Center= -3.7D-01,  7.3D-01, -6.6D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.736693  1 C  pz                 4      0.630124  1 C  py         
+     8     -0.614549  1 C  py                 7      0.611394  1 C  px         
+     3     -0.515978  1 C  px                 5     -0.509832  1 C  pz         
+    34     -0.494706  6 Cl s                 23      0.416101  5 H  s          
+    30      0.375822  6 Cl s                 19      0.313364  3 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.67624500 y =   0.73419806 z =   1.47528675
+
+ moments of inertia (a.u.)
+ ------------------
+        1575.108684858884           0.115084881877         -63.825189605560
+           0.115084881877         222.363699742342        -252.371628380324
+         -63.825189605560        -252.371628380324        1425.875107234863
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.34   1.99  0.40  1.28  1.21  1.47
+    2 F    9     9.99   1.98  0.41  2.48  1.61  3.51
+    3 H    1     0.66   0.33  0.33
+    4 H    1     0.66   0.45  0.21
+    5 H    1     0.65   0.37  0.28
+    6 Cl  17    17.70   2.00  1.96  5.91  1.08  2.91  0.95  2.88
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -2.169617      0.000000     21.342308
+     1   0 1 0     -4.359721      0.000000     25.199991
+     1   0 0 1     -5.443889      0.000000     46.335848
+
+     2   2 0 0    -20.576507      0.000000     36.836847
+     2   1 1 0     -5.811456      0.000000     14.453928
+     2   1 0 1     -3.597827      0.000000     65.282917
+     2   0 2 0    -80.048859      0.000000    685.284516
+     2   0 1 1    -23.704108      0.000000    151.508234
+     2   0 0 2    -31.594957      0.000000    166.196307
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.554717   0.954100  -1.054177    0.025173  -0.057245   0.011110
+   2 F       1.049946   7.514732   3.513060    0.001193   0.005493   0.003896
+   3 H      -0.035826   2.942012   0.392313    0.024887   0.081419   0.036060
+   4 H       0.750674   0.976318  -2.681118    0.000646   0.016497  -0.023757
+   5 H      -2.672862   0.375841  -1.907557   -0.065792  -0.010758  -0.049635
+   6 Cl      1.010536  -3.085374   1.484690    0.013893  -0.035407   0.022325
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     5
+ neb: final energy  -595.51779123411620     
+ neb: running bead                     6
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.64597432    0.91609032   -1.17824041     2.000
+     2    1.59728752    8.65363929    4.16026869     1.720
+     3    0.20429787    3.34949968    0.59439190     1.300
+     4    0.77032637    1.00023003   -2.71696940     1.300
+     5   -3.02378335   -0.03436053   -2.31615871     1.300
+     6    1.54500538   -4.07393578    1.75398561     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     22,     0 )       0
+    4 (     12,     0 )       0
+    5 (     20,     0 )       0
+    6 (     30,     0 )       0
+ number of -cosmo- surface points =      142
+ molecular surface =    142.336 angstrom**2
+ molecular volume  =     85.654 angstrom**3
+ G(cav/disp)       =      1.572 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     525.9s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     525.9s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.3738977514  3.31D-04  1.20D-04    526.0
+                 2     -595.3738977757  1.52D-05  6.79D-06    526.2
+                 3     -595.3738977883  2.24D-06  1.21D-06    526.4
+                 4     -595.3738977768  5.15D-07  3.32D-07    526.5
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.3738977768
+ (electrostatic) solvation energy =       595.3738977768 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.373897776783
+      One-electron energy =   -943.148901786671
+      Two-electron energy =    290.299293450788
+ Nuclear repulsion energy =     51.540619850270
+             COSMO energy =      5.935090708831
+
+        Time for solution =      0.6s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9929
+    2  -25.7450
+    3  -11.3986
+    4  -10.3816
+    5   -7.8446
+    6   -7.8443
+    7   -7.8442
+    8   -1.1927
+    9   -0.9561
+   10   -0.9291
+   11   -0.5824
+   12   -0.5338
+   13   -0.3768
+   14   -0.3752
+   15   -0.3734
+   16   -0.3016
+   17   -0.3016
+   18   -0.3013
+   19   -0.0292
+   20    0.0699
+   21    0.1776
+   22    0.2825
+   23    0.7115
+   24    0.8252
+   25    0.8366
+   26    0.8564
+   27    0.9056
+   28    0.9926
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.192689D+00
+              MO Center=  8.5D-01,  4.6D+00,  2.2D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843329  2 F  s                 10     -0.254356  2 F  s          
+    11      0.224311  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.561104D-01
+              MO Center=  7.7D-01, -2.0D+00,  8.4D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.546446  6 Cl s                 34      0.545240  6 Cl s          
+    26     -0.454876  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.291208D-01
+              MO Center= -1.3D-01,  3.9D-01, -8.0D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.619649  1 C  s                  2      0.229640  1 C  s          
+     1     -0.204569  1 C  s                 21      0.191356  4 H  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.823717D-01
+              MO Center= -5.8D-01,  3.9D-01, -8.0D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.360100  1 C  px                 7      0.312586  1 C  px         
+     6     -0.234337  1 C  s                 21      0.218265  4 H  s          
+    24     -0.193485  5 H  s                  5     -0.183597  1 C  pz         
+    22      0.172826  4 H  s                 23     -0.168371  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.338262D-01
+              MO Center= -2.9D-01,  8.3D-01, -3.8D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.304623  1 C  pz                 5      0.287980  1 C  pz         
+     8      0.244109  1 C  py                20      0.245173  3 H  s          
+     4      0.210418  1 C  py                19      0.187678  3 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-3.768066D-01
+              MO Center=  8.2D-01, -2.2D+00,  9.3D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.511316  6 Cl px                31      0.495695  6 Cl px         
+    27     -0.236032  6 Cl px                36      0.200249  6 Cl py         
+    32      0.192399  6 Cl py                37     -0.176373  6 Cl pz         
+    33     -0.169916  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-3.752152D-01
+              MO Center=  8.1D-01, -2.1D+00,  9.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.546263  6 Cl pz                33      0.529021  6 Cl pz         
+    29     -0.252018  6 Cl pz                35      0.160371  6 Cl px         
+    31      0.153698  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.733674D-01
+              MO Center=  7.8D-01, -2.1D+00,  8.9D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.528578  6 Cl py                32      0.506521  6 Cl py         
+    28     -0.241977  6 Cl py                35     -0.209736  6 Cl px         
+    31     -0.200541  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.016185D-01
+              MO Center=  8.5D-01,  4.6D+00,  2.2D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.498224  2 F  px                12      0.384846  2 F  px         
+    17     -0.312805  2 F  py                18      0.281520  2 F  pz         
+    13     -0.241626  2 F  py                14      0.217454  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.016167D-01
+              MO Center=  8.5D-01,  4.6D+00,  2.2D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.472646  2 F  pz                16     -0.398026  2 F  px         
+    14      0.365089  2 F  pz                12     -0.307451  2 F  px         
+    17     -0.208585  2 F  py                13     -0.161122  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.013202D-01
+              MO Center=  8.4D-01,  4.6D+00,  2.2D+00, r^2= 4.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.532743  2 F  py                13      0.411284  2 F  py         
+    18      0.350158  2 F  pz                14      0.270320  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-2.924897D-02
+              MO Center= -2.9D-01,  4.2D-01, -4.1D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8     -0.412334  1 C  py                 6      0.407806  1 C  s          
+     9      0.338426  1 C  pz                20     -0.306643  3 H  s          
+     4     -0.268070  1 C  py                24     -0.234508  5 H  s          
+     5      0.230990  1 C  pz                 7      0.152185  1 C  px         
+
+ Vector   20  Occ=0.000000D+00  E= 6.988704D-02
+              MO Center= -3.8D-01,  1.0D+00, -3.0D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.732898  3 H  s                  6     -0.609887  1 C  s          
+    24      0.466379  5 H  s                  8     -0.460039  1 C  py         
+     4     -0.251382  1 C  py                 7      0.248334  1 C  px         
+    19      0.190035  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 1.776251D-01
+              MO Center= -9.6D-01,  4.3D-01, -8.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.033307  5 H  s                 20     -0.583813  3 H  s          
+     7      0.558565  1 C  px                 9      0.468474  1 C  pz         
+     8      0.426441  1 C  py                 6     -0.341577  1 C  s          
+     3      0.250606  1 C  px                 5      0.200434  1 C  pz         
+     4      0.197861  1 C  py                23      0.157298  5 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 2.824991D-01
+              MO Center=  3.9D-01,  5.3D-01, -1.4D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.894821  4 H  s                  6     -1.185562  1 C  s          
+     7     -0.755611  1 C  px                 9      0.753684  1 C  pz         
+     3     -0.211672  1 C  px                 5      0.193385  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.115306D-01
+              MO Center=  6.7D-01, -1.8D+00,  7.0D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.721538  6 Cl s                 34     -1.579716  6 Cl s          
+    26     -0.413080  6 Cl s                  4     -0.289651  1 C  py         
+     5      0.184446  1 C  pz                 8      0.159512  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.252120D-01
+              MO Center=  6.1D-01, -1.7D+00,  6.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.796655  6 Cl py                36     -0.703045  6 Cl py         
+    33     -0.582712  6 Cl pz                37      0.517270  6 Cl pz         
+    30     -0.499892  6 Cl s                 34      0.482521  6 Cl s          
+     4     -0.417749  1 C  py                 8      0.288328  1 C  py         
+     7     -0.262238  1 C  px                 3      0.242079  1 C  px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.365632D-01
+              MO Center=  3.8D-01, -1.2D+00,  3.8D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.781120  6 Cl px                35     -0.713634  6 Cl px         
+     9      0.605583  1 C  pz                33     -0.564353  6 Cl pz         
+    37      0.520835  6 Cl pz                 7     -0.505952  1 C  px         
+     5     -0.430810  1 C  pz                21      0.336439  4 H  s          
+     3      0.305680  1 C  px                27     -0.227696  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.564125D-01
+              MO Center=  7.8D-01, -2.1D+00,  8.7D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.725197  6 Cl px                32      0.708097  6 Cl py         
+    33      0.678576  6 Cl pz                35     -0.675288  6 Cl px         
+    36     -0.658500  6 Cl py                37     -0.631735  6 Cl pz         
+    27     -0.210266  6 Cl px                28     -0.205359  6 Cl py         
+    29     -0.196745  6 Cl pz                 9     -0.175435  1 C  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.056022D-01
+              MO Center=  2.6D-02, -5.1D-01,  3.5D-02, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.840024  1 C  pz                 7     -0.736439  1 C  px         
+    33      0.543225  6 Cl pz                 5     -0.539396  1 C  pz         
+    31     -0.530552  6 Cl px                37     -0.521731  6 Cl pz         
+    35      0.512943  6 Cl px                21      0.446879  4 H  s          
+     3      0.443837  1 C  px                 6     -0.244575  1 C  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.926473D-01
+              MO Center= -3.8D-01,  6.5D-01, -4.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20     -0.933737  3 H  s                 24      0.895622  5 H  s          
+     7      0.882127  1 C  px                 8      0.858252  1 C  py         
+     9      0.643836  1 C  pz                 4     -0.589212  1 C  py         
+     3     -0.569624  1 C  px                19      0.480435  3 H  s          
+     5     -0.447992  1 C  pz                23     -0.370083  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   1.08066820 y =   0.54045920 z =   1.76488874
+
+ moments of inertia (a.u.)
+ ------------------
+        2256.684102693750           3.325119386756        -103.631398263739
+           3.325119386756         317.603600612256        -354.684463517522
+        -103.631398263739        -354.684463517522        2071.550836011236
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.25   1.99  0.41  1.14  1.28  1.43
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.51
+    3 H    1     0.58   0.21  0.37
+    4 H    1     0.65   0.46  0.19
+    5 H    1     0.60   0.26  0.34
+    6 Cl  17    17.93   2.00  1.96  5.91  1.05  2.92  0.99  3.10
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -3.631185      0.000000     34.715674
+     1   0 1 0     -3.505017      0.000000     18.437756
+     1   0 0 1     -7.056836      0.000000     55.751995
+
+     2   2 0 0    -22.711021      0.000000     75.823757
+     2   1 1 0     -7.405533      0.000000     15.406928
+     2   1 0 1     -6.853962      0.000000    115.473620
+     2   0 2 0   -106.056852      0.000000    973.373571
+     2   0 1 1    -29.496409      0.000000    195.414219
+     2   0 0 2    -37.198352      0.000000    229.499752
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.645974   0.916090  -1.178240    0.042731  -0.064013  -0.010809
+   2 F       1.597288   8.653639   4.160269    0.000229   0.000836   0.000561
+   3 H       0.204298   3.349500   0.594392    0.032842   0.084240   0.040422
+   4 H       0.770326   1.000230  -2.716969    0.000285   0.016303  -0.013824
+   5 H      -3.023783  -0.034361  -2.316159   -0.080467  -0.024571  -0.056217
+   6 Cl      1.545005  -4.073936   1.753986    0.004381  -0.012794   0.039868
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     6
+ neb: final energy  -595.37389777678300     
+ neb: running bead                     7
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.61791679    0.84274561   -1.23709964     2.000
+     2    1.93740017    9.87090447    4.93573682     1.720
+     3    0.35351008    3.73633855    0.91540731     1.300
+     4    0.76662535    0.98066032   -2.72812110     1.300
+     5   -3.33248720   -0.06616286   -2.80225278     1.300
+     6    2.00708256   -4.98949109    2.45919016     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     27,     0 )       0
+    2 (     32,     0 )       0
+    3 (     23,     0 )       0
+    4 (     12,     0 )       0
+    5 (     21,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      147
+ molecular surface =    152.981 angstrom**2
+ molecular volume  =     91.773 angstrom**3
+ G(cav/disp)       =      1.625 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     526.8s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     526.8s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.2637942250  6.21D-04  2.63D-04    526.8
+                 2     -595.2637942755  7.66D-05  3.78D-05    527.0
+                 3     -595.2637942808  1.92D-05  1.02D-05    527.2
+                 4     -595.2637942814  6.24D-06  4.44D-06    527.4
+                 5     -595.2637942941  2.50D-06  1.95D-06    527.6
+                 6     -595.2637942977  1.13D-06  9.07D-07    527.7
+                 7     -595.2637942955  5.23D-07  4.17D-07    527.9
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.2637942955
+ (electrostatic) solvation energy =       595.2637942955 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.263794295534
+      One-electron energy =   -929.068167904848
+      Two-electron energy =    283.484430070308
+ Nuclear repulsion energy =     44.294608009958
+             COSMO energy =      6.025335529049
+
+        Time for solution =      1.1s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9801
+    2  -25.7452
+    3  -11.3859
+    4  -10.3695
+    5   -7.8324
+    6   -7.8324
+    7   -7.8324
+    8   -1.1932
+    9   -0.9475
+   10   -0.9105
+   11   -0.5436
+   12   -0.4624
+   13   -0.3697
+   14   -0.3696
+   15   -0.3688
+   16   -0.3021
+   17   -0.3021
+   18   -0.3021
+   19   -0.0549
+   20    0.0373
+   21    0.1102
+   22    0.3030
+   23    0.7239
+   24    0.8325
+   25    0.8596
+   26    0.8650
+   27    0.8895
+   28    0.9762
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.193249D+00
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843398  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224245  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.475371D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 8.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.564194  6 Cl s                 30      0.554926  6 Cl s          
+    26     -0.465162  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.104858D-01
+              MO Center= -9.5D-02,  4.8D-01, -9.5D-01, r^2= 8.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.615262  1 C  s                  2      0.238350  1 C  s          
+    21      0.220062  4 H  s                  1     -0.206800  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.436423D-01
+              MO Center= -5.7D-01,  4.3D-01, -7.3D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6     -0.358651  1 C  s                  3      0.326200  1 C  px         
+     7      0.283364  1 C  px                 5     -0.237208  1 C  pz         
+    21      0.218958  4 H  s                 24     -0.190527  5 H  s          
+     9     -0.183035  1 C  pz                22      0.178825  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-4.623964D-01
+              MO Center= -4.2D-01,  7.5D-01, -4.9D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.303552  1 C  pz                20      0.268343  3 H  s          
+     5      0.257138  1 C  pz                 8      0.226762  1 C  py         
+    24     -0.219430  5 H  s                  7      0.192156  1 C  px         
+     4      0.178243  1 C  py                19      0.157235  3 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-3.696911D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.432628  6 Cl pz                33      0.410869  6 Cl pz         
+    35     -0.388777  6 Cl px                31     -0.369763  6 Cl px         
+    29     -0.196530  6 Cl pz                27      0.176810  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-3.695635D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.350715  6 Cl py                35      0.337430  6 Cl px         
+    32      0.333576  6 Cl py                31      0.320883  6 Cl px         
+    37      0.318706  6 Cl pz                33      0.303081  6 Cl pz         
+    28     -0.159505  6 Cl py                27     -0.153442  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.687865D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.463172  6 Cl py                32      0.438843  6 Cl py         
+    35     -0.270846  6 Cl px                31     -0.257021  6 Cl px         
+    37     -0.223168  6 Cl pz                28     -0.210028  6 Cl py         
+    33     -0.210895  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.021361D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.412107  2 F  pz                16      0.395601  2 F  px         
+    14      0.318204  2 F  pz                17     -0.314849  2 F  py         
+    12      0.305460  2 F  px                13     -0.243111  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.021358D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.508355  2 F  px                12      0.392523  2 F  px         
+    18     -0.386515  2 F  pz                14     -0.298445  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.021187D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.555590  2 F  py                13      0.428974  2 F  py         
+    18      0.325933  2 F  pz                14      0.251652  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-5.492301D-02
+              MO Center= -3.5D-01,  9.1D-01, -2.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.526976  3 H  s                  6     -0.444524  1 C  s          
+    24      0.361322  5 H  s                  9     -0.252933  1 C  pz         
+     8      0.234400  1 C  py                19      0.203946  3 H  s          
+     5     -0.199275  1 C  pz                 4      0.150881  1 C  py         
+
+ Vector   20  Occ=0.000000D+00  E= 3.728323D-02
+              MO Center= -2.8D-01,  7.7D-01, -4.4D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.598038  1 C  py                20     -0.464647  3 H  s          
+     4      0.357899  1 C  py                 7     -0.242757  1 C  px         
+     6      0.214085  1 C  s                 24     -0.213174  5 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 1.102047D-01
+              MO Center= -9.9D-01,  3.9D-01, -9.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.824665  5 H  s                  7      0.476470  1 C  px         
+     9      0.398572  1 C  pz                20     -0.394494  3 H  s          
+     3      0.269081  1 C  px                 8      0.260939  1 C  py         
+     6     -0.247259  1 C  s                  5      0.215046  1 C  pz         
+    23      0.189056  5 H  s                  4      0.156440  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 3.029568D-01
+              MO Center=  4.2D-01,  5.2D-01, -1.5D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.987199  4 H  s                  6     -1.291858  1 C  s          
+     9      0.784833  1 C  pz                 7     -0.745156  1 C  px         
+     3     -0.202457  1 C  px                 5      0.193466  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.239091D-01
+              MO Center=  9.8D-01, -2.5D+00,  1.2D+00, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.816012  6 Cl s                 34     -1.673124  6 Cl s          
+    26     -0.434056  6 Cl s                  4     -0.170192  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.325286D-01
+              MO Center=  7.6D-01, -2.0D+00,  8.9D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.825371  6 Cl py                36     -0.749369  6 Cl py         
+    33     -0.513492  6 Cl pz                37      0.466140  6 Cl pz         
+     4     -0.435172  1 C  py                31     -0.375627  6 Cl px         
+    35      0.341067  6 Cl px                 8      0.331030  1 C  py         
+     5      0.308060  1 C  pz                30     -0.305670  6 Cl s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.596338D-01
+              MO Center=  7.7D-01, -2.0D+00,  9.2D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.825326  6 Cl px                35     -0.764571  6 Cl px         
+    33     -0.746397  6 Cl pz                37      0.691628  6 Cl pz         
+     7     -0.444466  1 C  px                 9      0.425888  1 C  pz         
+     3      0.276657  1 C  px                21      0.271394  4 H  s          
+     5     -0.250113  1 C  pz                27     -0.239717  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.649901D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.756162  6 Cl py                33      0.712627  6 Cl pz         
+    36     -0.702685  6 Cl py                31      0.684374  6 Cl px         
+    37     -0.662206  6 Cl pz                35     -0.635953  6 Cl px         
+    28     -0.219418  6 Cl py                29     -0.206788  6 Cl pz         
+    27     -0.198589  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 8.894946D-01
+              MO Center= -9.5D-02, -2.1D-01, -1.8D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.885199  1 C  px                 9     -0.871163  1 C  pz         
+     3     -0.535636  1 C  px                21     -0.536629  4 H  s          
+     5      0.511182  1 C  pz                31      0.458327  6 Cl px         
+    35     -0.431823  6 Cl px                 6      0.355789  1 C  s          
+    33     -0.325098  6 Cl pz                37      0.305801  6 Cl pz         
+
+ Vector   28  Occ=0.000000D+00  E= 9.762234D-01
+              MO Center=  5.1D-02, -4.1D-01, -1.2D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.773991  1 C  py                 8     -0.720764  1 C  py         
+    32      0.523847  6 Cl py                36     -0.518727  6 Cl py         
+     3     -0.365931  1 C  px                 7      0.362614  1 C  px         
+    33     -0.345909  6 Cl pz                 5     -0.340870  1 C  pz         
+    37      0.342404  6 Cl pz                 9      0.322611  1 C  pz         
+
+
+ center of mass
+ --------------
+ x =   1.41103326 y =   0.40374705 z =   2.32306415
+
+ moments of inertia (a.u.)
+ ------------------
+        3070.589081605540          30.107873526415        -144.928153611576
+          30.107873526415         427.924540668699        -420.252429370068
+        -144.928153611576        -420.252429370068        2825.283782034227
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.19   1.99  0.43  1.08  1.32  1.37
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.53   0.15  0.38
+    4 H    1     0.66   0.48  0.18
+    5 H    1     0.63   0.21  0.42
+    6 Cl  17    17.99   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -4.499907      0.000000     45.637153
+     1   0 1 0     -3.168508      0.000000     13.724101
+     1   0 0 1     -8.706206      0.000000     74.190300
+
+     2   2 0 0    -25.222530      0.000000    116.373223
+     2   1 1 0     -8.207504      0.000000      1.040217
+     2   1 0 1    -11.207178      0.000000    182.128215
+     2   0 2 0   -136.036757      0.000000   1319.315777
+     2   0 1 1    -35.732891      0.000000    224.564809
+     2   0 0 2    -46.392847      0.000000    347.378686
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.617917   0.842746  -1.237100    0.098527  -0.060653  -0.019081
+   2 F       1.937400   9.870904   4.935737    0.000039   0.000113   0.000104
+   3 H       0.353510   3.736339   0.915407    0.023384   0.069136   0.035309
+   4 H       0.766625   0.980660  -2.728121   -0.047248   0.009984   0.038860
+   5 H      -3.332487  -0.066163  -2.802253   -0.075569  -0.016743  -0.056585
+   6 Cl      2.007083  -4.989491   2.459190    0.000868  -0.001837   0.001393
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     7
+ neb: final energy  -595.26379429553356     
+ neb: running bead                     8
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.60075284    0.80293681   -1.25403545     2.000
+     2    2.33805437   11.10825518    5.74364818     1.720
+     3    0.49250376    4.16795927    1.19658793     1.300
+     4    0.71001700    1.02861811   -2.82481925     1.300
+     5   -3.67021649   -0.18299627   -3.34243402     1.300
+     6    2.39470711   -5.90673358    3.12509079     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     27,     0 )       0
+    2 (     32,     0 )       0
+    3 (     27,     0 )       0
+    4 (     14,     0 )       0
+    5 (     23,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      155
+ molecular surface =    161.557 angstrom**2
+ molecular volume  =     96.646 angstrom**3
+ G(cav/disp)       =      1.668 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     528.1s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     528.1s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.1676546733  1.32D-04  4.08D-05    528.1
+                 2     -595.1676546762  4.08D-06  2.01D-06    528.4
+                 3     -595.1676546693  1.31D-06  1.09D-06    528.6
+                 4     -595.1676546856  6.26D-07  3.72D-07    528.7
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.1676546856
+ (electrostatic) solvation energy =       595.1676546856 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.167654685622
+      One-electron energy =   -918.407496033719
+      Two-electron energy =    278.312845452814
+ Nuclear repulsion energy =     38.826844017534
+             COSMO energy =      6.100151877748
+
+        Time for solution =      0.7s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9778
+    2  -25.7449
+    3  -11.3638
+    4  -10.3674
+    5   -7.8303
+    6   -7.8303
+    7   -7.8303
+    8   -1.1930
+    9   -0.9462
+   10   -0.8893
+   11   -0.5089
+   12   -0.3982
+   13   -0.3683
+   14   -0.3683
+   15   -0.3683
+   16   -0.3019
+   17   -0.3019
+   18   -0.3019
+   19   -0.0881
+   20    0.0378
+   21    0.0576
+   22    0.3026
+   23    0.7296
+   24    0.8595
+   25    0.8666
+   26    0.8668
+   27    0.9033
+   28    0.9492
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.192986D+00
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.461849D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 8.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.565236  6 Cl s                 30      0.554648  6 Cl s          
+    26     -0.465345  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.892812D-01
+              MO Center= -6.4D-02,  4.8D-01, -1.0D+00, r^2= 8.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.602321  1 C  s                  2      0.240337  1 C  s          
+    21      0.227867  4 H  s                  1     -0.205219  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.088707D-01
+              MO Center= -4.7D-01,  4.6D-01, -6.2D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.456330  1 C  s                  5      0.296710  1 C  pz         
+     3     -0.276714  1 C  px                 9      0.246267  1 C  pz         
+     7     -0.238885  1 C  px                21     -0.218343  4 H  s          
+    22     -0.201418  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-3.981722D-01
+              MO Center= -6.5D-01,  6.0D-01, -7.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.334146  5 H  s                  9     -0.278802  1 C  pz         
+    20     -0.259781  3 H  s                  7     -0.243947  1 C  px         
+     5     -0.210559  1 C  pz                 8     -0.210359  1 C  py         
+     3     -0.179797  1 C  px                23      0.166786  5 H  s          
+     4     -0.152364  1 C  py         
+
+ Vector   13  Occ=2.000000D+00  E=-3.683091D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.480783  6 Cl px                31      0.455903  6 Cl px         
+    37     -0.323839  6 Cl pz                33     -0.307111  6 Cl pz         
+    27     -0.218145  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-3.682988D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.425724  6 Cl pz                33      0.403658  6 Cl pz         
+    35      0.315988  6 Cl px                31      0.299617  6 Cl px         
+    36      0.241458  6 Cl py                32      0.229091  6 Cl py         
+    29     -0.193150  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-3.682778D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.526881  6 Cl py                32      0.499298  6 Cl py         
+    28     -0.238943  6 Cl py                37     -0.230902  6 Cl pz         
+    33     -0.218711  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.018766D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.495051  2 F  py                18      0.384829  2 F  pz         
+    13      0.382234  2 F  py                14      0.297130  2 F  pz         
+    16      0.179740  2 F  px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.018692D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.523764  2 F  pz                14      0.404410  2 F  pz         
+    17     -0.336382  2 F  py                13     -0.259728  2 F  py         
+    16     -0.194910  2 F  px                12     -0.150494  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.018690D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.595965  2 F  px                12      0.460159  2 F  px         
+    17     -0.259317  2 F  py                13     -0.200224  2 F  py         
+
+ Vector   19  Occ=0.000000D+00  E=-8.807761D-02
+              MO Center= -3.6D-01,  1.3D+00, -1.3D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.597102  3 H  s                 24      0.395460  5 H  s          
+     6     -0.328532  1 C  s                 19      0.251692  3 H  s          
+
+ Vector   20  Occ=0.000000D+00  E= 3.782010D-02
+              MO Center= -2.5D-01,  6.1D-01, -5.2D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.655169  1 C  py                 4      0.397470  1 C  py         
+    20     -0.318115  3 H  s                  7     -0.198147  1 C  px         
+
+ Vector   21  Occ=0.000000D+00  E= 5.761115D-02
+              MO Center= -9.7D-01,  3.7D-01, -1.0D+00, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.659757  5 H  s                  7      0.456909  1 C  px         
+     9      0.364158  1 C  pz                 3      0.292568  1 C  px         
+    20     -0.288195  3 H  s                  5      0.226289  1 C  pz         
+    23      0.194724  5 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 3.026363D-01
+              MO Center=  3.8D-01,  5.4D-01, -1.5D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.957933  4 H  s                  6     -1.270390  1 C  s          
+     9      0.813951  1 C  pz                 7     -0.680314  1 C  px         
+     5      0.212521  1 C  pz                 3     -0.190990  1 C  px         
+
+ Vector   23  Occ=0.000000D+00  E= 7.296394D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.858421  6 Cl s                 34     -1.713874  6 Cl s          
+    26     -0.443686  6 Cl s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.595216D-01
+              MO Center=  1.1D+00, -2.8D+00,  1.5D+00, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.932130  6 Cl py                36     -0.862651  6 Cl py         
+    33     -0.579214  6 Cl pz                37      0.536029  6 Cl pz         
+    31     -0.446211  6 Cl px                35      0.412961  6 Cl px         
+    28     -0.270837  6 Cl py                 4     -0.258363  1 C  py         
+     9     -0.210503  1 C  pz                 8      0.207850  1 C  py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.665915D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.942520  6 Cl px                35     -0.875567  6 Cl px         
+    33     -0.811665  6 Cl pz                37      0.754004  6 Cl pz         
+    27     -0.273530  6 Cl px                29      0.235554  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.668018D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.769185  6 Cl py                33      0.726706  6 Cl pz         
+    36     -0.714620  6 Cl py                37     -0.675152  6 Cl pz         
+    31      0.662386  6 Cl px                35     -0.615396  6 Cl px         
+    28     -0.223218  6 Cl py                29     -0.210891  6 Cl pz         
+    27     -0.192226  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.033406D-01
+              MO Center= -3.6D-01,  3.3D-01, -5.1D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     -0.984610  1 C  pz                 7      0.926287  1 C  px         
+    21     -0.594348  4 H  s                  3     -0.589480  1 C  px         
+     5      0.578261  1 C  pz                 6      0.400364  1 C  s          
+    22     -0.271417  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.491501D-01
+              MO Center= -1.6D-01,  8.1D-02, -4.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.900154  1 C  py                 8     -0.777390  1 C  py         
+     3     -0.447095  1 C  px                 7      0.429228  1 C  px         
+     5     -0.305098  1 C  pz                32      0.276336  6 Cl py         
+    36     -0.266904  6 Cl py                 9      0.249174  1 C  pz         
+    33     -0.190185  6 Cl pz                37      0.183673  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   1.71709177 y =   0.27794241 z =   2.87492225
+
+ moments of inertia (a.u.)
+ ------------------
+        4022.991496294982          36.442610147593        -196.227691731840
+          36.442610147593         557.289716727820        -502.144984445506
+        -196.227691731840        -502.144984445506        3704.970962420517
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.18   1.99  0.45  1.03  1.37  1.33
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.43   0.11  0.32
+    4 H    1     0.70   0.48  0.22
+    5 H    1     0.70   0.18  0.51
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -5.105261      0.000000     55.680297
+     1   0 1 0     -2.800646      0.000000      9.391028
+     1   0 0 1     -9.984497      0.000000     92.324499
+
+     2   2 0 0    -28.572999      0.000000    163.069658
+     2   1 1 0    -10.268262      0.000000     -6.157398
+     2   1 0 1    -16.901673      0.000000    263.454470
+     2   0 2 0   -168.684173      0.000000   1725.993198
+     2   0 1 1    -43.086869      0.000000    257.064704
+     2   0 0 2    -57.818904      0.000000    492.949643
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.600753   0.802937  -1.254035    0.055057  -0.045156   0.025686
+   2 F       2.338054  11.108255   5.743648    0.000027   0.000061   0.000067
+   3 H       0.492504   4.167959   1.196588    0.013883   0.049166   0.024505
+   4 H       0.710017   1.028618  -2.824819   -0.007232   0.009358  -0.001263
+   5 H      -3.670216  -0.182996  -3.342434   -0.061764  -0.013131  -0.049313
+   6 Cl      2.394707  -5.906734   3.125091    0.000029  -0.000297   0.000319
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     8
+ neb: final energy  -595.16765468562198     
+ neb: running bead                     9
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.57961536    0.75743989   -1.26683314     2.000
+     2    2.69857334   12.54994298    6.47681534     1.720
+     3    0.62158580    4.69117938    1.47065569     1.300
+     4    0.65252463    1.06705963   -2.93307701     1.300
+     5   -3.99612749   -0.34724974   -3.85939007     1.300
+     6    2.63127178   -6.82305822    3.47571907     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     29,     0 )       0
+    4 (     15,     0 )       0
+    5 (     27,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      161
+ molecular surface =    168.123 angstrom**2
+ molecular volume  =    100.157 angstrom**3
+ G(cav/disp)       =      1.701 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     528.9s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     528.9s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.0968174837  9.26D-05  4.00D-05    529.0
+                 2     -595.0968174839  5.19D-06  4.30D-06    529.2
+                 3     -595.0968174845  3.82D-06  2.98D-06    529.4
+                 4     -595.0968174896  1.79D-06  1.40D-06    529.7
+                 5     -595.0968174818  1.15D-06  1.01D-06    529.8
+                 6     -595.0968174737  6.90D-07  4.69D-07    530.0
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.0968174737
+ (electrostatic) solvation energy =       595.0968174737 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.096817473730
+      One-electron energy =   -910.236027534696
+      Two-electron energy =    274.307945609403
+ Nuclear repulsion energy =     34.755885127018
+             COSMO energy =      6.075379324546
+
+        Time for solution =      1.1s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9778
+    2  -25.7453
+    3  -11.3555
+    4  -10.3674
+    5   -7.8303
+    6   -7.8303
+    7   -7.8303
+    8   -1.1934
+    9   -0.9463
+   10   -0.8782
+   11   -0.4984
+   12   -0.3684
+   13   -0.3684
+   14   -0.3684
+   15   -0.3447
+   16   -0.3023
+   17   -0.3023
+   18   -0.3023
+   19   -0.1105
+   20    0.0194
+   21    0.0377
+   22    0.2964
+   23    0.7300
+   24    0.8658
+   25    0.8667
+   26    0.8667
+   27    0.9176
+   28    0.9228
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.193408D+00
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.462686D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 8.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.565312  6 Cl s                 30      0.554587  6 Cl s          
+    26     -0.465337  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.782015D-01
+              MO Center= -5.7D-02,  4.7D-01, -1.0D+00, r^2= 8.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.599386  1 C  s                  2      0.246200  1 C  s          
+    21      0.227318  4 H  s                  1     -0.205762  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-4.984438D-01
+              MO Center= -3.9D-01,  4.2D-01, -5.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.500835  1 C  s                  5      0.341489  1 C  pz         
+     9      0.290461  1 C  pz                 3     -0.236432  1 C  px         
+    21     -0.217657  4 H  s                 22     -0.213905  4 H  s          
+     7     -0.198171  1 C  px         
+
+ Vector   12  Occ=2.000000D+00  E=-3.684259D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.493780  6 Cl py                32      0.467992  6 Cl py         
+    37     -0.299017  6 Cl pz                33     -0.283400  6 Cl pz         
+    28     -0.223954  6 Cl py         
+
+ Vector   13  Occ=2.000000D+00  E=-3.684078D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.402614  6 Cl px                37     -0.385858  6 Cl pz         
+    31      0.381662  6 Cl px                33     -0.365784  6 Cl pz         
+    27     -0.182634  6 Cl px                29      0.175035  6 Cl pz         
+    36     -0.168919  6 Cl py                32     -0.160123  6 Cl py         
+
+ Vector   14  Occ=2.000000D+00  E=-3.684056D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.413661  6 Cl px                31      0.392140  6 Cl px         
+    37      0.318165  6 Cl pz                33      0.301610  6 Cl pz         
+    36      0.259169  6 Cl py                32      0.245693  6 Cl py         
+    27     -0.187647  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.446695D-01
+              MO Center= -1.1D+00,  3.2D-01, -1.2D+00, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.487214  5 H  s                  7     -0.268568  1 C  px         
+     9     -0.250563  1 C  pz                20     -0.192732  3 H  s          
+    23      0.190453  5 H  s                  3     -0.187636  1 C  px         
+     5     -0.175506  1 C  pz                 8     -0.169722  1 C  py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.022997D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.514844  2 F  py                13      0.397516  2 F  py         
+    18      0.368917  2 F  pz                14      0.284844  2 F  pz         
+    16      0.155926  2 F  px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.022913D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.485672  2 F  pz                14      0.374998  2 F  pz         
+    16     -0.364961  2 F  px                12     -0.281794  2 F  px         
+    17     -0.237481  2 F  py                13     -0.183364  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.022911D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.517651  2 F  px                12      0.399690  2 F  px         
+    17     -0.322511  2 F  py                13     -0.249017  2 F  py         
+    18      0.231292  2 F  pz                14      0.178586  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-1.104952D-01
+              MO Center= -8.8D-02,  1.9D+00,  2.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.657589  3 H  s                 24      0.321138  5 H  s          
+    19      0.304460  3 H  s                  6     -0.175801  1 C  s          
+
+ Vector   20  Occ=0.000000D+00  E= 1.937888D-02
+              MO Center= -8.9D-01,  3.8D-01, -1.0D+00, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.551101  5 H  s                  7      0.372109  1 C  px         
+     9      0.303435  1 C  pz                 8      0.290968  1 C  py         
+    20     -0.262488  3 H  s                  3      0.259261  1 C  px         
+     5      0.206390  1 C  pz                 4      0.197541  1 C  py         
+    23      0.173584  5 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.770313D-02
+              MO Center= -3.2D-01,  4.3D-01, -6.7D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.603965  1 C  py                 4      0.361929  1 C  py         
+     7     -0.331551  1 C  px                 3     -0.204135  1 C  px         
+
+ Vector   22  Occ=0.000000D+00  E= 2.964349D-01
+              MO Center=  3.3D-01,  5.6D-01, -1.5D+00, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.894562  4 H  s                  6     -1.212349  1 C  s          
+     9      0.824512  1 C  pz                 7     -0.614396  1 C  px         
+     5      0.230903  1 C  pz                 3     -0.179256  1 C  px         
+     8     -0.159976  1 C  py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.299737D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.861672  6 Cl s                 34     -1.716971  6 Cl s          
+    26     -0.444431  6 Cl s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.657899D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.993431  6 Cl py                36     -0.922483  6 Cl py         
+    33     -0.599668  6 Cl pz                37      0.556841  6 Cl pz         
+    31     -0.437742  6 Cl px                35      0.406482  6 Cl px         
+    28     -0.288343  6 Cl py                29      0.174053  6 Cl pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.667000D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.914474  6 Cl px                35     -0.849543  6 Cl px         
+    33     -0.843519  6 Cl pz                37      0.783624  6 Cl pz         
+    27     -0.265388  6 Cl px                29      0.244796  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.667130D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.740144  6 Cl py                31      0.726761  6 Cl px         
+    33      0.695131  6 Cl pz                36     -0.687594  6 Cl py         
+    35     -0.675163  6 Cl px                37     -0.645779  6 Cl pz         
+    28     -0.214796  6 Cl py                27     -0.210912  6 Cl px         
+    29     -0.201732  6 Cl pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.175937D-01
+              MO Center= -4.3D-01,  3.8D-01, -4.7D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.073919  1 C  pz                 7     -0.802587  1 C  px         
+     5     -0.696803  1 C  pz                21      0.539394  4 H  s          
+     3      0.524592  1 C  px                 6     -0.338135  1 C  s          
+    22      0.270201  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.228366D-01
+              MO Center= -7.7D-02,  1.1D+00, -2.2D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.847627  1 C  py                 8     -0.714209  1 C  py         
+    19      0.681121  3 H  s                 20     -0.469685  3 H  s          
+     5      0.205497  1 C  pz                 7     -0.205220  1 C  px         
+    21      0.188315  4 H  s          
+
+
+ center of mass
+ --------------
+ x =   1.93623741 y =   0.20838955 z =   3.24718395
+
+ moments of inertia (a.u.)
+ ------------------
+        5184.629040452258          12.455704574518        -241.447185626303
+          12.455704574518         679.838277323190        -661.922402079274
+        -241.447185626303        -661.922402079274        4790.308166118488
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.11   1.99  0.48  0.98  1.41  1.25
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.20   0.05  0.15
+    4 H    1     0.72   0.48  0.24
+    5 H    1     0.97   0.21  0.75
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -4.628508      0.000000     62.819071
+     1   0 1 0     -1.845183      0.000000      6.913126
+     1   0 0 1     -9.896965      0.000000    104.455752
+
+     2   2 0 0    -34.741592      0.000000    202.038649
+     2   1 1 0    -13.474023      0.000000      1.961790
+     2   1 0 1    -25.113345      0.000000    331.606501
+     2   0 2 0   -206.941837      0.000000   2235.638372
+     2   0 1 1    -52.869178      0.000000    327.749612
+     2   0 0 2    -70.815129      0.000000    618.202683
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.579615   0.757440  -1.266833    0.045539  -0.009442   0.039734
+   2 F       2.698573  12.549943   6.476815    0.000025   0.000067   0.000062
+   3 H       0.621586   4.691179   1.470656    0.003819   0.016939   0.007831
+   4 H       0.652525   1.067060  -2.933077    0.002478   0.005565  -0.006657
+   5 H      -3.996127  -0.347250  -3.859390   -0.051880  -0.013030  -0.041048
+   6 Cl      2.631272  -6.823058   3.475719    0.000018  -0.000100   0.000078
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     9
+ neb: final energy  -595.09681747372952     
+ neb: sum0a,sum0b,sum0,sum0_old=  0.20884579607414477       0.20962952412969732       0.20962952412969732       0.20884579607414477                         5 F   1.5625000000000003E-003
+ neb: |<s|s>|,<g|s>=   4.5699649459721763E-002  0.20884579607414477     
+ neb: s=g and itm reset to 0
+ neb: sum,sum0,sum0_old=  0.20884579607414477       0.20962952412969732       0.20884579607414477     
+ neb: |<s|s>|,<g|s>=   4.5699649459721763E-002  0.20884579607414477     
+ neb: taking fixed point step, running internal beads
+ neb: running bead                     2
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.47777785    1.02153112   -0.72561669     2.000
+     2   -0.01100987    4.41313390    1.56370693     1.720
+     3    0.25478143    2.12717021    0.57667484     1.300
+     4    0.50362593    0.98694733   -2.34787355     1.300
+     5   -2.27019709    0.77906361   -0.26005725     1.300
+     6    0.66765819   -1.53435965    0.74037046     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     24,     0 )       0
+    3 (      5,     0 )       0
+    4 (     14,     0 )       0
+    5 (     13,     0 )       0
+    6 (     24,     0 )       0
+ number of -cosmo- surface points =       98
+ molecular surface =     90.164 angstrom**2
+ molecular volume  =     55.818 angstrom**3
+ G(cav/disp)       =      1.311 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     530.6s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     530.6s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5269101795  5.53D-04  1.35D-04    530.7
+                 2     -595.5269101923  8.86D-06  6.82D-06    530.9
+                 3     -595.5269101948  1.47D-06  1.14D-06    531.0
+                 4     -595.5269101909  2.55D-07  1.89D-07    531.1
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5269101909
+ (electrostatic) solvation energy =       595.5269101909 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.526910190852
+      One-electron energy =  -1044.150361725392
+      Two-electron energy =    339.939320097606
+ Nuclear repulsion energy =    101.755463595314
+             COSMO energy =      6.928667841620
+
+        Time for solution =      0.5s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0520
+    2  -25.8301
+    3  -11.1079
+    4  -10.4536
+    5   -7.9180
+    6   -7.9131
+    7   -7.9130
+    8   -1.2808
+    9   -1.1579
+   10   -0.8700
+   11   -0.6533
+   12   -0.6177
+   13   -0.5006
+   14   -0.4243
+   15   -0.4151
+   16   -0.3706
+   17   -0.3678
+   18   -0.2901
+   19    0.2863
+   20    0.3339
+   21    0.3848
+   22    0.5074
+   23    0.7644
+   24    0.8285
+   25    0.8356
+   26    0.8896
+   27    0.9410
+   28    1.0244
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.280827D+00
+              MO Center= -2.3D-03,  2.2D+00,  7.8D-01, r^2= 5.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.792415  2 F  s                 10     -0.245586  2 F  s          
+    11      0.224648  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.157877D+00
+              MO Center=  1.2D-01, -2.2D-01,  1.3D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.458872  6 Cl s                  6      0.415848  1 C  s          
+    26     -0.365436  6 Cl s                 34      0.300339  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.700013D-01
+              MO Center= -5.2D-03,  3.5D-02, -2.1D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.573709  1 C  s                 34     -0.459215  6 Cl s          
+    30     -0.358247  6 Cl s                 26      0.291499  6 Cl s          
+     1     -0.169795  1 C  s                  2      0.159663  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.532885D-01
+              MO Center= -1.9D-01,  3.8D-01, -4.5D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.269605  1 C  px                 5     -0.248825  1 C  pz         
+    21      0.226338  4 H  s                  7      0.224338  1 C  px         
+     9     -0.213058  1 C  pz                23     -0.187949  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-6.176517D-01
+              MO Center= -1.5D-01,  6.3D-01, -1.8D-02, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      0.207360  3 H  s                  5      0.206222  1 C  pz         
+     3      0.202353  1 C  px                 4      0.185187  1 C  py         
+     9      0.175992  1 C  pz                 7      0.174287  1 C  px         
+     8      0.155717  1 C  py                17     -0.153512  2 F  py         
+    15     -0.152296  2 F  s          
+
+ Vector   13  Occ=2.000000D+00  E=-5.006259D-01
+              MO Center=  1.2D-01, -1.7D-01,  1.6D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.408991  6 Cl py                36      0.261022  6 Cl py         
+    34     -0.216638  6 Cl s                 33     -0.214784  6 Cl pz         
+     4     -0.210726  1 C  py                 8     -0.191478  1 C  py         
+    28     -0.190121  6 Cl py                31     -0.154595  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-4.242995D-01
+              MO Center=  2.6D-01, -1.5D-01,  4.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.445711  6 Cl pz                37      0.410782  6 Cl pz         
+    32      0.250220  6 Cl py                36      0.247056  6 Cl py         
+    17      0.214249  2 F  py                29     -0.206169  6 Cl pz         
+    13      0.180133  2 F  py         
+
+ Vector   15  Occ=2.000000D+00  E=-4.150951D-01
+              MO Center=  2.5D-01, -6.0D-01,  3.1D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.512762  6 Cl px                35      0.487017  6 Cl px         
+    27     -0.237025  6 Cl px                33     -0.233072  6 Cl pz         
+    37     -0.224283  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.705941D-01
+              MO Center= -6.0D-03,  2.3D+00,  8.1D-01, r^2= 5.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18     -0.427246  2 F  pz                16      0.391044  2 F  px         
+    14     -0.338634  2 F  pz                12      0.310475  2 F  px         
+    17      0.268893  2 F  py                13      0.214074  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.678252D-01
+              MO Center= -1.8D-03,  2.3D+00,  8.0D-01, r^2= 6.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.491055  2 F  px                12      0.393086  2 F  px         
+    18      0.349142  2 F  pz                20      0.277773  3 H  s          
+    14      0.273036  2 F  pz                 6     -0.169736  1 C  s          
+    17     -0.160187  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-2.900878D-01
+              MO Center=  3.2D-03,  1.4D+00,  4.6D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.447160  2 F  py                 6      0.360376  1 C  s          
+    13      0.349978  2 F  py                18      0.271883  2 F  pz         
+    36     -0.247236  6 Cl py                 9      0.244658  1 C  pz         
+    32     -0.224981  6 Cl py                 4      0.218900  1 C  py         
+     8      0.213871  1 C  py                14      0.212632  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 2.862698D-01
+              MO Center= -3.2D-02, -6.8D-02, -8.2D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.836318  1 C  s                 34     -1.077358  6 Cl s          
+     8     -1.044565  1 C  py                36     -0.976399  6 Cl py         
+    37      0.608140  6 Cl pz                24     -0.511907  5 H  s          
+    35      0.463134  6 Cl px                22     -0.421501  4 H  s          
+     9      0.391987  1 C  pz                 4     -0.282632  1 C  py         
+
+ Vector   20  Occ=0.000000D+00  E= 3.338900D-01
+              MO Center= -4.1D-01,  4.6D-01, -6.1D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.783949  1 C  s                 24     -1.342581  5 H  s          
+    22     -1.303479  4 H  s                  9     -0.617179  1 C  pz         
+     7     -0.500809  1 C  px                 8      0.265021  1 C  py         
+    36      0.264654  6 Cl py                30      0.259000  6 Cl s          
+    20     -0.171380  3 H  s                  5     -0.150782  1 C  pz         
+
+ Vector   21  Occ=0.000000D+00  E= 3.847627D-01
+              MO Center= -4.9D-01,  4.0D-01, -7.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.969797  4 H  s                 24     -1.940742  5 H  s          
+     7     -1.489389  1 C  px                 9      1.204996  1 C  pz         
+     3     -0.207524  1 C  px                20     -0.185569  3 H  s          
+     5      0.159894  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 5.073677D-01
+              MO Center=  1.9D-01,  7.7D-01,  2.9D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.712406  3 H  s                  6     -1.624598  1 C  s          
+     9     -1.203751  1 C  pz                 8     -0.831561  1 C  py         
+     7     -0.781883  1 C  px                34      0.593253  6 Cl s          
+    15     -0.554570  2 F  s                 30     -0.500545  6 Cl s          
+    24     -0.409939  5 H  s                 17      0.333266  2 F  py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.643821D-01
+              MO Center=  4.7D-01, -1.2D+00,  4.8D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -1.465392  6 Cl s                 30      1.363221  6 Cl s          
+    32     -0.752891  6 Cl py                36      0.562743  6 Cl py         
+    20      0.424121  3 H  s                  8     -0.399906  1 C  py         
+     6     -0.368763  1 C  s                 26     -0.303839  6 Cl s          
+    31      0.233651  6 Cl px                33      0.224297  6 Cl pz         
+
+ Vector   24  Occ=0.000000D+00  E= 8.285241D-01
+              MO Center=  2.6D-01, -8.3D-01,  2.5D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -1.016199  6 Cl pz                33      0.964070  6 Cl pz         
+    35     -0.675274  6 Cl px                31      0.631675  6 Cl px         
+    34      0.445503  6 Cl s                 32      0.318117  6 Cl py         
+    29     -0.273767  6 Cl pz                30     -0.262553  6 Cl s          
+     6     -0.221893  1 C  s                  9     -0.207125  1 C  pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.356362D-01
+              MO Center=  3.8D-01, -8.4D-01,  4.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35     -1.025087  6 Cl px                31      1.007198  6 Cl px         
+    37      0.734505  6 Cl pz                33     -0.706239  6 Cl pz         
+    27     -0.286071  6 Cl px                24     -0.254080  5 H  s          
+    22      0.246890  4 H  s                 29      0.200177  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.896019D-01
+              MO Center= -3.0D-01,  6.9D-02, -3.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.429704  6 Cl s                 30     -1.048627  6 Cl s          
+    36      0.802410  6 Cl py                 8      0.672691  1 C  py         
+    20     -0.561565  3 H  s                  9      0.543485  1 C  pz         
+    37     -0.542037  6 Cl pz                35     -0.530699  6 Cl px         
+     7      0.519899  1 C  px                32     -0.472205  6 Cl py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.410007D-01
+              MO Center=  3.0D-01,  2.2D-01,  2.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -1.523426  6 Cl s                 20      1.445999  3 H  s          
+    36     -1.344509  6 Cl py                30      0.974624  6 Cl s          
+     7      0.750945  1 C  px                32      0.723548  6 Cl py         
+     3     -0.394463  1 C  px                15     -0.379415  2 F  s          
+    19     -0.339300  3 H  s                 24      0.274501  5 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.024405D+00
+              MO Center= -3.7D-02,  6.7D-01, -3.7D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.219194  1 C  pz                 7     -1.003372  1 C  px         
+     8     -0.935670  1 C  py                34     -0.715098  6 Cl s          
+     5     -0.583012  1 C  pz                 4      0.577791  1 C  py         
+    21      0.573467  4 H  s                 22      0.534429  4 H  s          
+    36     -0.505450  6 Cl py                24     -0.450716  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.23019204 y =   0.67211512 z =   0.64999002
+
+ moments of inertia (a.u.)
+ ------------------
+         488.596141838537          54.012195313219         -10.347536206933
+          54.012195313219          68.941125922809         -51.042658077312
+         -10.347536206933         -51.042658077312         460.033017718877
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.98   1.99  0.38  1.75  1.26  1.61
+    2 F    9     9.80   1.98  0.42  2.48  1.56  3.35
+    3 H    1     0.54   0.46  0.08
+    4 H    1     0.76   0.50  0.25
+    5 H    1     0.75   0.51  0.23
+    6 Cl  17    17.18   2.00  1.96  5.91  1.10  3.07  0.86  2.27
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.352664      0.000000      6.872644
+     1   0 1 0     -2.563839      0.000000     23.656459
+     1   0 0 1     -1.621107      0.000000     20.274704
+
+     2   2 0 0    -19.371874      0.000000     14.421115
+     2   1 1 0      0.683933      0.000000    -21.510567
+     2   1 0 1     -0.799775      0.000000      9.883358
+     2   0 2 0    -36.913618      0.000000    227.671183
+     2   0 1 1     -4.955698      0.000000     37.055142
+     2   0 0 2    -21.755330      0.000000     40.396949
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.477778   1.021531  -0.725617   -0.003174   0.027075   0.045881
+   2 F      -0.011010   4.413134   1.563707   -0.005172  -0.075864  -0.049988
+   3 H       0.254781   2.127170   0.576675   -0.016430  -0.093160  -0.021002
+   4 H       0.503626   0.986947  -2.347874    0.001007  -0.017171   0.074309
+   5 H      -2.270197   0.779064  -0.260057    0.091333  -0.017251   0.023958
+   6 Cl      0.667658  -1.534360   0.740370   -0.067564   0.176372  -0.073158
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     2
+ neb: final energy  -595.52691019085228     
+ neb: running bead                     3
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.59986359    1.01582645   -1.16337756     2.000
+     2    0.48089363    4.75904789    2.77272991     1.720
+     3   -0.16656119    2.64868541   -0.09783027     1.300
+     4    0.81900097    0.93727617   -2.55188373     1.300
+     5   -2.29122480    0.70039728   -0.15564837     1.300
+     6    0.77293224   -1.83553007    1.22725156     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     22,     0 )       0
+    2 (     28,     0 )       0
+    3 (      8,     0 )       0
+    4 (     12,     0 )       0
+    5 (     13,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      109
+ molecular surface =    105.727 angstrom**2
+ molecular volume  =     65.218 angstrom**3
+ G(cav/disp)       =      1.389 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     531.3s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     531.3s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5890255791  1.64D-04  4.02D-05    531.4
+                 2     -595.5890255825  2.48D-06  1.41D-06    531.6
+                 3     -595.5890255810  4.40D-07  3.49D-07    531.8
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5890255810
+ (electrostatic) solvation energy =       595.5890255810 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.589025580964
+      One-electron energy =  -1010.090925942743
+      Two-electron energy =    322.973869394959
+ Nuclear repulsion energy =     84.645769587160
+             COSMO energy =      6.882261379659
+
+        Time for solution =      0.4s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0592
+    2  -25.8081
+    3  -11.2332
+    4  -10.4506
+    5   -7.9141
+    6   -7.9116
+    7   -7.9114
+    8   -1.2349
+    9   -1.0662
+   10   -0.9320
+   11   -0.6829
+   12   -0.5597
+   13   -0.4458
+   14   -0.4261
+   15   -0.4169
+   16   -0.3454
+   17   -0.3449
+   18   -0.3284
+   19    0.1222
+   20    0.2545
+   21    0.3813
+   22    0.4257
+   23    0.7299
+   24    0.8096
+   25    0.8403
+   26    0.8793
+   27    0.9270
+   28    1.0488
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.234916D+00
+              MO Center=  2.5D-01,  2.5D+00,  1.5D+00, r^2= 3.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.828503  2 F  s                 10     -0.253187  2 F  s          
+    11      0.229356  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.066218D+00
+              MO Center=  1.6D-01, -4.3D-01,  2.6D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.472534  6 Cl s                 34      0.397008  6 Cl s          
+    26     -0.379589  6 Cl s                  6      0.358589  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.319808D-01
+              MO Center= -6.1D-02,  1.4D-01, -1.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.540665  1 C  s                 34     -0.366179  6 Cl s          
+    30     -0.330556  6 Cl s                 26      0.275113  6 Cl s          
+     2      0.182597  1 C  s                  1     -0.176142  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.828510D-01
+              MO Center= -2.6D-01,  4.7D-01, -6.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.309203  1 C  px                 7      0.277633  1 C  px         
+     5     -0.254496  1 C  pz                21      0.235268  4 H  s          
+     9     -0.230991  1 C  pz                23     -0.203508  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.596929D-01
+              MO Center= -2.1D-01,  5.5D-01, -2.9D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.316230  1 C  py                 8      0.273596  1 C  py         
+    19      0.236990  3 H  s                 20      0.178410  3 H  s          
+     5      0.172596  1 C  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-4.458097D-01
+              MO Center=  2.3D-01, -6.6D-01,  3.7D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.465886  6 Cl py                36      0.416328  6 Cl py         
+    28     -0.220166  6 Cl py                33     -0.207367  6 Cl pz         
+    37     -0.176741  6 Cl pz                 9      0.163335  1 C  pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.261109D-01
+              MO Center=  4.0D-01, -9.3D-01,  6.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.394760  6 Cl pz                31      0.389593  6 Cl px         
+    37     -0.370642  6 Cl pz                35      0.368319  6 Cl px         
+    29      0.184111  6 Cl pz                32     -0.184014  6 Cl py         
+    27     -0.181776  6 Cl px                36     -0.174973  6 Cl py         
+
+ Vector   15  Occ=2.000000D+00  E=-4.169323D-01
+              MO Center=  3.1D-01, -7.1D-01,  5.3D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.415043  6 Cl px                35      0.392136  6 Cl px         
+    33      0.306867  6 Cl pz                37      0.285725  6 Cl pz         
+    32      0.203904  6 Cl py                27     -0.193511  6 Cl px         
+    36      0.194144  6 Cl py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.454473D-01
+              MO Center=  2.5D-01,  2.5D+00,  1.5D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.618796  2 F  px                12      0.490086  2 F  px         
+    18     -0.169204  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.449342D-01
+              MO Center=  2.6D-01,  2.5D+00,  1.5D+00, r^2= 4.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.534594  2 F  py                13      0.423055  2 F  py         
+    18     -0.326607  2 F  pz                14     -0.259314  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.283644D-01
+              MO Center=  2.1D-01,  2.3D+00,  1.3D+00, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.487407  2 F  pz                14      0.394136  2 F  pz         
+    17      0.327754  2 F  py                20     -0.322822  3 H  s          
+     6      0.283478  1 C  s                 13      0.266322  2 F  py         
+     8      0.209064  1 C  py         
+
+ Vector   19  Occ=0.000000D+00  E= 1.221988D-01
+              MO Center= -1.5D-01,  1.9D-01, -3.1D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.563083  1 C  pz                 8     -0.510091  1 C  py         
+    36     -0.449933  6 Cl py                 7      0.408272  1 C  px         
+    37      0.363377  6 Cl pz                 6      0.318981  1 C  s          
+    34     -0.313047  6 Cl s                  4     -0.240388  1 C  py         
+     5      0.235854  1 C  pz                32     -0.219746  6 Cl py         
+
+ Vector   20  Occ=0.000000D+00  E= 2.544990D-01
+              MO Center= -4.2D-01,  3.9D-01, -6.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.739952  1 C  s                 24     -1.187764  5 H  s          
+    22     -1.119285  4 H  s                  8     -0.330907  1 C  py         
+     9     -0.170309  1 C  pz                 7     -0.153375  1 C  px         
+
+ Vector   21  Occ=0.000000D+00  E= 3.812551D-01
+              MO Center= -3.7D-01,  3.6D-01, -8.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      2.009576  4 H  s                 24     -1.934080  5 H  s          
+     7     -1.489620  1 C  px                 9      1.171636  1 C  pz         
+     3     -0.250510  1 C  px                 5      0.182822  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 4.257435D-01
+              MO Center= -1.1D-01,  1.3D+00, -1.1D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.047275  3 H  s                  6     -1.463672  1 C  s          
+     8     -0.952981  1 C  py                 9     -0.641748  1 C  pz         
+     7     -0.270621  1 C  px                15     -0.225750  2 F  s          
+    18      0.225195  2 F  pz                30     -0.224784  6 Cl s          
+     4     -0.218738  1 C  py                34      0.176667  6 Cl s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.299236D-01
+              MO Center=  5.6D-01, -1.2D+00,  8.0D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.662740  6 Cl s                 34     -1.599665  6 Cl s          
+    32     -0.391189  6 Cl py                26     -0.382651  6 Cl s          
+    36      0.306586  6 Cl py                20      0.278031  3 H  s          
+    33      0.246027  6 Cl pz                31      0.209261  6 Cl px         
+     6     -0.207239  1 C  s                 37     -0.190477  6 Cl pz         
+
+ Vector   24  Occ=0.000000D+00  E= 8.095648D-01
+              MO Center=  2.5D-01, -6.1D-01,  3.9D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.762406  6 Cl pz                37     -0.697360  6 Cl pz         
+    32      0.643323  6 Cl py                36     -0.573456  6 Cl py         
+    31      0.424801  6 Cl px                35     -0.378991  6 Cl px         
+    19      0.248373  3 H  s                  5      0.232864  1 C  pz         
+     9     -0.228269  1 C  pz                 4      0.221775  1 C  py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.403480D-01
+              MO Center=  4.2D-01, -9.6D-01,  6.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.007962  6 Cl px                35     -0.980592  6 Cl px         
+    37      0.704189  6 Cl pz                33     -0.687911  6 Cl pz         
+    24     -0.331131  5 H  s                 27     -0.287682  6 Cl px         
+    22      0.202567  4 H  s                 29      0.196312  6 Cl pz         
+    36     -0.195412  6 Cl py                32      0.169791  6 Cl py         
+
+ Vector   26  Occ=0.000000D+00  E= 8.793473D-01
+              MO Center=  1.2D-01, -3.4D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.170828  6 Cl py                34      0.998566  6 Cl s          
+    32     -0.885223  6 Cl py                 9     -0.701077  1 C  pz         
+    30     -0.703097  6 Cl s                 35     -0.519491  6 Cl px         
+     8      0.503316  1 C  py                37     -0.451377  6 Cl pz         
+     5      0.431247  1 C  pz                31      0.383786  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.270152D-01
+              MO Center= -2.0D-01, -4.4D-02, -3.9D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.069099  1 C  py                37     -0.753276  6 Cl pz         
+    34      0.707748  6 Cl s                  4     -0.552234  1 C  py         
+    33      0.522436  6 Cl pz                35     -0.519304  6 Cl px         
+    30     -0.506324  6 Cl s                 19     -0.455735  3 H  s          
+     7      0.417102  1 C  px                22     -0.368056  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.048813D+00
+              MO Center= -3.3D-01,  4.9D-01, -5.5D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.753988  1 C  py                 4     -0.685017  1 C  py         
+     7     -0.592626  1 C  px                 3      0.530128  1 C  px         
+     6      0.519737  1 C  s                  5      0.452188  1 C  pz         
+    32      0.415827  6 Cl py                36     -0.372367  6 Cl py         
+    30      0.310208  6 Cl s                 33     -0.305947  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   0.39591974 y =   0.61947076 z =   1.14225735
+
+ moments of inertia (a.u.)
+ ------------------
+         674.011451927730          31.653370071092         -33.946457046595
+          31.653370071092         156.334336102632        -106.141067613210
+         -33.946457046595        -106.141067613210         567.243348980751
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.73   1.99  0.39  1.50  1.19  1.66
+    2 F    9     9.85   1.98  0.42  2.47  1.58  3.40
+    3 H    1     0.69   0.45  0.24
+    4 H    1     0.64   0.46  0.18
+    5 H    1     0.62   0.45  0.17
+    6 Cl  17    17.47   2.00  1.96  5.91  1.09  2.96  0.92  2.64
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -1.073897      0.000000     12.229924
+     1   0 1 0     -2.579024      0.000000     22.008737
+     1   0 0 1     -3.501970      0.000000     36.032218
+
+     2   2 0 0    -19.449495      0.000000     20.344775
+     2   1 1 0     -1.570192      0.000000     -8.455674
+     2   1 0 1     -2.660378      0.000000     30.596524
+     2   0 2 0    -41.110529      0.000000    275.688729
+     2   0 1 1    -11.172252      0.000000     70.614123
+     2   0 0 2    -26.671416      0.000000    109.463361
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.599864   1.015826  -1.163378   -0.031313  -0.014116  -0.072339
+   2 F       0.480894   4.759048   2.772730    0.001806   0.001471   0.007940
+   3 H      -0.166561   2.648685  -0.097830   -0.025148  -0.023436  -0.028541
+   4 H       0.819001   0.937276  -2.551884    0.020937   0.020960   0.041896
+   5 H      -2.291225   0.700397  -0.155648    0.046674   0.017704   0.051404
+   6 Cl      0.772932  -1.835530   1.227252   -0.012955  -0.002584  -0.000360
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     3
+ neb: final energy  -595.58902558096440     
+ neb: running bead                     4
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.58782542    1.00064781   -1.09734251     2.000
+     2    1.08463825    6.07371150    3.34419358     1.720
+     3   -0.26406338    2.74893262    0.09215001     1.300
+     4    0.76630371    0.96268158   -2.66807019     1.300
+     5   -2.63779329    0.67835777   -0.76623973     1.300
+     6    0.98441703   -2.63486724    1.48920408     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     23,     0 )       0
+    2 (     31,     0 )       0
+    3 (     15,     0 )       0
+    4 (     12,     0 )       0
+    5 (     16,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      125
+ molecular surface =    117.144 angstrom**2
+ molecular volume  =     71.461 angstrom**3
+ G(cav/disp)       =      1.446 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     532.0s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     532.0s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5803112008  1.63D-04  6.34D-05    532.0
+                 2     -595.5803111993  2.77D-06  1.53D-06    532.2
+                 3     -595.5803111938  4.44D-07  3.01D-07    532.3
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5803111938
+ (electrostatic) solvation energy =       595.5803111938 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.580311193812
+      One-electron energy =   -978.587626450287
+      Two-electron energy =    307.373617238187
+ Nuclear repulsion energy =     69.302110478864
+             COSMO energy =      6.331587539424
+
+        Time for solution =      0.4s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0509
+    2  -25.7713
+    3  -11.3147
+    4  -10.4387
+    5   -7.9019
+    6   -7.9004
+    7   -7.9003
+    8   -1.2085
+    9   -1.0162
+   10   -0.9564
+   11   -0.6695
+   12   -0.5885
+   13   -0.4220
+   14   -0.4159
+   15   -0.4151
+   16   -0.3188
+   17   -0.3187
+   18   -0.3125
+   19    0.0383
+   20    0.2503
+   21    0.3100
+   22    0.3384
+   23    0.7149
+   24    0.7936
+   25    0.8142
+   26    0.8761
+   27    0.9351
+   28    0.9992
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.208457D+00
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.840038  2 F  s                 10     -0.254252  2 F  s          
+    11      0.226370  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.016226D+00
+              MO Center=  3.0D-01, -8.7D-01,  4.3D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.498608  6 Cl s                 34      0.452361  6 Cl s          
+    26     -0.402987  6 Cl s                  6      0.309225  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.563954D-01
+              MO Center= -1.3D-01,  1.5D-01, -2.4D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.548213  1 C  s                 34     -0.299587  6 Cl s          
+    30     -0.286870  6 Cl s                 26      0.240146  6 Cl s          
+     2      0.202983  1 C  s                  1     -0.184340  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.694728D-01
+              MO Center= -3.2D-01,  5.0D-01, -7.4D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.346120  1 C  px                 7      0.283095  1 C  px         
+    21      0.238732  4 H  s                  5     -0.231167  1 C  pz         
+    23     -0.203422  5 H  s                  9     -0.187692  1 C  pz         
+
+ Vector   12  Occ=2.000000D+00  E=-5.884802D-01
+              MO Center= -3.4D-01,  7.2D-01, -4.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.295046  1 C  py                19      0.253465  3 H  s          
+     8      0.243174  1 C  py                 5      0.240696  1 C  pz         
+    20      0.199883  3 H  s                  9      0.193977  1 C  pz         
+     3      0.164019  1 C  px                23     -0.150682  5 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-4.219692D-01
+              MO Center=  3.9D-01, -1.1D+00,  5.7D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.442033  6 Cl py                36      0.428875  6 Cl py         
+    33     -0.217708  6 Cl pz                28     -0.210280  6 Cl py         
+    37     -0.211177  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.158782D-01
+              MO Center=  5.2D-01, -1.4D+00,  7.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.477840  6 Cl px                35      0.456442  6 Cl px         
+    33     -0.330076  6 Cl pz                37     -0.315028  6 Cl pz         
+    27     -0.223877  6 Cl px                29      0.154649  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.150749D-01
+              MO Center=  5.1D-01, -1.4D+00,  7.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.397240  6 Cl pz                37      0.379754  6 Cl pz         
+    32      0.303513  6 Cl py                31      0.292138  6 Cl px         
+    36      0.288321  6 Cl py                35      0.279343  6 Cl px         
+    29     -0.186325  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.187853D-01
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 4.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.618799  2 F  px                12      0.483497  2 F  px         
+    18     -0.150480  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.187174D-01
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.461130  2 F  py                18     -0.456422  2 F  pz         
+    13      0.360335  2 F  py                14     -0.356613  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.125108D-01
+              MO Center=  5.6D-01,  3.2D+00,  1.7D+00, r^2= 6.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.432104  2 F  py                18      0.429178  2 F  pz         
+    13      0.335649  2 F  py                14      0.333211  2 F  pz         
+    20     -0.238784  3 H  s                 16      0.192293  2 F  px         
+     6      0.175936  1 C  s          
+
+ Vector   19  Occ=0.000000D+00  E= 3.826449D-02
+              MO Center= -1.2D-01,  1.2D-01, -2.8D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.496502  1 C  py                 9     -0.416970  1 C  pz         
+     6     -0.324029  1 C  s                 36      0.305187  6 Cl py         
+     4      0.284924  1 C  py                 7     -0.269995  1 C  px         
+     5     -0.237541  1 C  pz                32      0.211060  6 Cl py         
+    37     -0.210004  6 Cl pz                 3     -0.153515  1 C  px         
+
+ Vector   20  Occ=0.000000D+00  E= 2.502984D-01
+              MO Center= -5.5D-01,  4.6D-01, -8.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.729614  1 C  s                 24     -1.212267  5 H  s          
+    22     -1.122509  4 H  s                  9     -0.393859  1 C  pz         
+     7     -0.275930  1 C  px                20     -0.202029  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.099552D-01
+              MO Center= -1.7D-01,  1.3D+00, -1.7D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.769032  3 H  s                  6     -0.946426  1 C  s          
+     8     -0.876475  1 C  py                 9     -0.534423  1 C  pz         
+     7     -0.375108  1 C  px                24     -0.296851  5 H  s          
+     4     -0.236134  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 3.384031D-01
+              MO Center= -4.3D-01,  4.4D-01, -1.0D+00, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.686412  4 H  s                 24     -1.526309  5 H  s          
+     7     -1.305220  1 C  px                 9      0.867266  1 C  pz         
+    20     -0.276541  3 H  s                  3     -0.274060  1 C  px         
+     5      0.179742  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.148593D-01
+              MO Center=  5.7D-01, -1.6D+00,  8.5D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.755514  6 Cl s                 34     -1.641850  6 Cl s          
+    26     -0.412284  6 Cl s                 32     -0.251562  6 Cl py         
+    36      0.218120  6 Cl py                 4     -0.169930  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 7.936423D-01
+              MO Center=  2.2D-01, -7.4D-01,  3.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.755097  6 Cl pz                37     -0.680540  6 Cl pz         
+    32      0.521206  6 Cl py                36     -0.461693  6 Cl py         
+     9     -0.405959  1 C  pz                31      0.372403  6 Cl px         
+     5      0.338704  1 C  pz                35     -0.335671  6 Cl px         
+     8     -0.319651  1 C  py                19      0.280047  3 H  s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.141969D-01
+              MO Center=  4.4D-01, -1.1D+00,  6.3D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.003374  6 Cl px                35     -0.921286  6 Cl px         
+    33     -0.567550  6 Cl pz                37      0.526930  6 Cl pz         
+     7     -0.476284  1 C  px                27     -0.291062  6 Cl px         
+     9      0.287353  1 C  pz                21      0.208480  4 H  s          
+    24     -0.195073  5 H  s                  3      0.189845  1 C  px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.760603D-01
+              MO Center=  1.9D-01, -7.4D-01,  2.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -1.076511  6 Cl py                32      1.017362  6 Cl py         
+     9      0.468982  1 C  pz                34     -0.402552  6 Cl s          
+    21      0.378761  4 H  s                 23      0.351576  5 H  s          
+    30      0.340901  6 Cl s                 28     -0.288042  6 Cl py         
+    35      0.265665  6 Cl px                 5     -0.249471  1 C  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.350637D-01
+              MO Center=  2.8D-02, -4.0D-01, -7.7D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -0.745061  6 Cl pz                 8      0.714369  1 C  py         
+    33      0.692284  6 Cl pz                 9      0.528008  1 C  pz         
+    35     -0.503897  6 Cl px                 5     -0.472617  1 C  pz         
+    31      0.465283  6 Cl px                 7      0.442034  1 C  px         
+    19     -0.408506  3 H  s                  3     -0.358008  1 C  px         
+
+ Vector   28  Occ=0.000000D+00  E= 9.991539D-01
+              MO Center= -2.4D-01,  5.2D-01, -5.4D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.938020  1 C  py                 4     -0.785096  1 C  py         
+     9     -0.653192  1 C  pz                 5      0.557572  1 C  pz         
+     7      0.434306  1 C  px                21     -0.336502  4 H  s          
+    32      0.329415  6 Cl py                 6      0.321405  1 C  s          
+    19     -0.298733  3 H  s                 24      0.255687  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.66420746 y =   0.57521675 z =   1.43604316
+
+ moments of inertia (a.u.)
+ ------------------
+        1111.797363790432           0.753971808545         -62.063030675585
+           0.753971808545         207.595164190764        -175.653852321639
+         -62.063030675585        -175.653852321639         979.446590393243
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.41   1.99  0.41  1.39  1.16  1.46
+    2 F    9     9.95   1.98  0.41  2.48  1.60  3.47
+    3 H    1     0.71   0.44  0.27
+    4 H    1     0.65   0.44  0.20
+    5 H    1     0.65   0.44  0.21
+    6 Cl  17    17.65   2.00  1.96  5.91  1.08  2.92  0.95  2.83
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -2.123226      0.000000     20.834328
+     1   0 1 0     -3.278459      0.000000     20.264519
+     1   0 0 1     -4.896930      0.000000     45.487997
+
+     2   2 0 0    -20.169084      0.000000     36.750405
+     2   1 1 0     -5.266350      0.000000      9.888488
+     2   1 0 1     -4.547273      0.000000     61.389698
+     2   0 2 0    -58.241950      0.000000    464.984006
+     2   0 1 1    -17.988032      0.000000    106.676175
+     2   0 0 2    -30.600170      0.000000    153.293243
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.587825   1.000648  -1.097343    0.001201  -0.049006  -0.050219
+   2 F       1.084638   6.073712   3.344194    0.004806   0.010247   0.011216
+   3 H      -0.264063   2.748933   0.092150   -0.017184   0.028730  -0.001699
+   4 H       0.766304   0.962682  -2.668070    0.024596   0.023370  -0.008015
+   5 H      -2.637793   0.678358  -0.766240   -0.026398   0.022255   0.025942
+   6 Cl      0.984417  -2.634867   1.489204    0.012979  -0.035595   0.022774
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     4
+ neb: final energy  -595.58031119381224     
+ neb: running bead                     5
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.55466890    0.95401390   -1.05414699     2.000
+     2    1.04989355    7.51462788    3.51300263     1.720
+     3   -0.03581085    2.94209872    0.39234927     1.300
+     4    0.75067308    0.97634183   -2.68115128     1.300
+     5   -2.67293072    0.37586495   -1.90759461     1.300
+     6    1.01050523   -3.08533213    1.48469816     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     21,     0 )       0
+    2 (     32,     0 )       0
+    3 (     17,     0 )       0
+    4 (     14,     0 )       0
+    5 (     17,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      129
+ molecular surface =    127.919 angstrom**2
+ molecular volume  =     77.184 angstrom**3
+ G(cav/disp)       =      1.500 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     532.6s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     532.6s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5177714536  1.63D-04  5.26D-05    532.6
+                 2     -595.5177714566  9.23D-06  6.65D-06    532.9
+                 3     -595.5177714574  2.53D-06  1.96D-06    533.0
+                 4     -595.5177714501  7.20D-07  5.67D-07    533.1
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5177714501
+ (electrostatic) solvation energy =       595.5177714501 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.517771450117
+      One-electron energy =   -962.792606607052
+      Two-electron energy =    299.654236598334
+ Nuclear repulsion energy =     61.672814398262
+             COSMO energy =      5.947784160339
+
+        Time for solution =      0.6s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0450
+    2  -25.7521
+    3  -11.3533
+    4  -10.4325
+    5   -7.8956
+    6   -7.8943
+    7   -7.8943
+    8   -1.1972
+    9   -1.0011
+   10   -0.9377
+   11   -0.6006
+   12   -0.5867
+   13   -0.4124
+   14   -0.4111
+   15   -0.4106
+   16   -0.3064
+   17   -0.3064
+   18   -0.3047
+   19    0.0098
+   20    0.1936
+   21    0.2672
+   22    0.2963
+   23    0.7116
+   24    0.8002
+   25    0.8176
+   26    0.8849
+   27    0.9338
+   28    1.0043
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.197232D+00
+              MO Center=  5.6D-01,  4.0D+00,  1.9D+00, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.842720  2 F  s                 10     -0.254355  2 F  s          
+    11      0.224789  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.001051D+00
+              MO Center=  4.5D-01, -1.4D+00,  6.2D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.543810  6 Cl s                 34      0.508015  6 Cl s          
+    26     -0.442649  6 Cl s                  6      0.200211  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.376707D-01
+              MO Center= -1.6D-01,  3.4D-01, -6.0D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.606290  1 C  s                  2      0.216688  1 C  s          
+     1     -0.199338  1 C  s                 34     -0.195807  6 Cl s          
+    30     -0.184213  6 Cl s                 21      0.160884  4 H  s          
+    26      0.155316  6 Cl s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.005974D-01
+              MO Center= -5.2D-01,  4.1D-01, -7.8D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.389795  1 C  px                 7      0.324487  1 C  px         
+    23     -0.226056  5 H  s                 21      0.198616  4 H  s          
+    24     -0.193557  5 H  s                 22      0.151755  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.867271D-01
+              MO Center= -1.8D-01,  8.3D-01, -3.5D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.328345  1 C  pz                 9      0.288829  1 C  pz         
+    19      0.229142  3 H  s                  4      0.217856  1 C  py         
+    20      0.215458  3 H  s                  8      0.206950  1 C  py         
+
+ Vector   13  Occ=2.000000D+00  E=-4.124478D-01
+              MO Center=  4.3D-01, -1.4D+00,  6.3D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.423698  6 Cl pz                37      0.415864  6 Cl pz         
+    32     -0.298570  6 Cl py                36     -0.299519  6 Cl py         
+    29     -0.200686  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.110505D-01
+              MO Center=  5.3D-01, -1.6D+00,  7.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.560996  6 Cl px                35      0.541147  6 Cl px         
+    27     -0.263485  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-4.106458D-01
+              MO Center=  5.2D-01, -1.6D+00,  7.5D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.422714  6 Cl py                36      0.411264  6 Cl py         
+    33      0.369788  6 Cl pz                37      0.353260  6 Cl pz         
+    28     -0.199470  6 Cl py                29     -0.172863  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.064368D-01
+              MO Center=  5.6D-01,  4.0D+00,  1.9D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.596873  2 F  px                12      0.462355  2 F  px         
+    17     -0.221895  2 F  py                13     -0.171935  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.064204D-01
+              MO Center=  5.6D-01,  4.0D+00,  1.9D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.532940  2 F  pz                14      0.412818  2 F  pz         
+    17     -0.294149  2 F  py                16     -0.231868  2 F  px         
+    13     -0.227916  2 F  py                12     -0.179632  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.047366D-01
+              MO Center=  5.5D-01,  4.0D+00,  1.8D+00, r^2= 5.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.535755  2 F  py                13      0.413523  2 F  py         
+    18      0.347538  2 F  pz                14      0.268156  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 9.848233D-03
+              MO Center= -1.4D-01,  8.2D-02, -2.6D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.491251  1 C  py                 6     -0.415951  1 C  s          
+     9     -0.350704  1 C  pz                 4      0.304423  1 C  py         
+    36      0.266660  6 Cl py                 5     -0.220668  1 C  pz         
+    32      0.204562  6 Cl py                 7     -0.169374  1 C  px         
+    37     -0.163999  6 Cl pz         
+
+ Vector   20  Occ=0.000000D+00  E= 1.936146D-01
+              MO Center= -4.5D-01,  1.0D+00, -2.8D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.228711  1 C  s                 20     -1.063230  3 H  s          
+    24     -0.771762  5 H  s                  8      0.480380  1 C  py         
+     7     -0.280061  1 C  px                22     -0.231126  4 H  s          
+     4      0.182974  1 C  py         
+
+ Vector   21  Occ=0.000000D+00  E= 2.672241D-01
+              MO Center= -8.7D-01,  6.1D-01, -6.2D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.347304  5 H  s                 20     -0.894496  3 H  s          
+     7      0.748696  1 C  px                 9      0.623427  1 C  pz         
+     8      0.578839  1 C  py                 6     -0.397492  1 C  s          
+     3      0.230588  1 C  px                 5      0.188748  1 C  pz         
+     4      0.183139  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 2.962813D-01
+              MO Center=  3.4D-01,  5.1D-01, -1.4D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.904139  4 H  s                  6     -1.068728  1 C  s          
+     9      0.820021  1 C  pz                 7     -0.789070  1 C  px         
+     3     -0.202521  1 C  px                 5      0.202033  1 C  pz         
+    24     -0.200346  5 H  s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.116314D-01
+              MO Center=  5.8D-01, -1.7D+00,  8.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.767637  6 Cl s                 34     -1.641767  6 Cl s          
+    26     -0.417709  6 Cl s                 32     -0.197853  6 Cl py         
+     4     -0.183461  1 C  py                36      0.183629  6 Cl py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.001669D-01
+              MO Center=  2.7D-01, -1.0D+00,  4.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.801248  6 Cl px                35     -0.726597  6 Cl px         
+    33     -0.649210  6 Cl pz                37      0.590202  6 Cl pz         
+     7     -0.458493  1 C  px                 9      0.406086  1 C  pz         
+     3      0.330400  1 C  px                21      0.318482  4 H  s          
+     5     -0.275241  1 C  pz                27     -0.233444  6 Cl px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.175710D-01
+              MO Center=  4.6D-01, -1.4D+00,  6.5D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.725009  6 Cl pz                37     -0.674913  6 Cl pz         
+    32      0.665875  6 Cl py                31      0.635669  6 Cl px         
+    36     -0.616758  6 Cl py                35     -0.591776  6 Cl px         
+     9     -0.224476  1 C  pz                29     -0.209972  6 Cl pz         
+    28     -0.192926  6 Cl py                27     -0.184086  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.848861D-01
+              MO Center=  4.0D-01, -1.3D+00,  5.6D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.965455  6 Cl py                36     -0.940358  6 Cl py         
+    33     -0.528385  6 Cl pz                37      0.511107  6 Cl pz         
+    31     -0.390457  6 Cl px                35      0.381134  6 Cl px         
+    28     -0.276945  6 Cl py                30      0.238594  6 Cl s          
+    34     -0.238887  6 Cl s                  4     -0.210944  1 C  py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.338258D-01
+              MO Center= -1.4D-01, -1.3D-01, -2.4D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.870058  1 C  px                 9     -0.845730  1 C  pz         
+    35     -0.552264  6 Cl px                 5      0.533221  1 C  pz         
+     3     -0.524210  1 C  px                31      0.514213  6 Cl px         
+    37      0.465870  6 Cl pz                21     -0.458128  4 H  s          
+    33     -0.448850  6 Cl pz                 6      0.243915  1 C  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.004331D+00
+              MO Center= -3.7D-01,  7.3D-01, -6.6D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.736656  1 C  pz                 4      0.630127  1 C  py         
+     7      0.611548  1 C  px                 8     -0.614591  1 C  py         
+     3     -0.516085  1 C  px                 5     -0.509806  1 C  pz         
+    34     -0.494762  6 Cl s                 23      0.416053  5 H  s          
+    30      0.375848  6 Cl s                 19      0.313324  3 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.67622258 y =   0.73417789 z =   1.47527974
+
+ moments of inertia (a.u.)
+ ------------------
+        1575.064855828607           0.116590807186         -63.821262606629
+           0.116590807186         222.355442838659        -252.361573095549
+         -63.821262606629        -252.361573095549        1425.834627641881
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.34   1.99  0.40  1.28  1.21  1.47
+    2 F    9     9.99   1.98  0.41  2.48  1.61  3.51
+    3 H    1     0.66   0.33  0.33
+    4 H    1     0.66   0.45  0.21
+    5 H    1     0.65   0.37  0.28
+    6 Cl  17    17.70   2.00  1.96  5.91  1.08  2.91  0.95  2.88
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -2.169447      0.000000     21.341549
+     1   0 1 0     -4.359827      0.000000     25.199394
+     1   0 0 1     -5.443698      0.000000     46.335614
+
+     2   2 0 0    -20.576364      0.000000     36.834839
+     2   1 1 0     -5.811181      0.000000     14.452304
+     2   1 0 1     -3.597457      0.000000     65.279894
+     2   0 2 0    -80.046388      0.000000    685.265671
+     2   0 1 1    -23.703451      0.000000    151.502377
+     2   0 0 2    -31.594471      0.000000    166.193057
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.554669   0.954014  -1.054147    0.025186  -0.057258   0.011114
+   2 F       1.049894   7.514628   3.513003    0.001193   0.005494   0.003897
+   3 H      -0.035811   2.942099   0.392349    0.024885   0.081428   0.036061
+   4 H       0.750673   0.976342  -2.681151    0.000647   0.016501  -0.023762
+   5 H      -2.672931   0.375865  -1.907595   -0.065805  -0.010753  -0.049640
+   6 Cl      1.010505  -3.085332   1.484698    0.013894  -0.035411   0.022329
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     5
+ neb: final energy  -595.51777145011727     
+ neb: running bead                     6
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.64591037    0.91599767   -1.17825040     2.000
+     2    1.59725292    8.65351550    4.16018987     1.720
+     3    0.20433384    3.34959156    0.59442207     1.300
+     4    0.77032718    1.00025757   -2.71698985     1.300
+     5   -3.02387737   -0.03439565   -2.31619659     1.300
+     6    1.54496470   -4.07386160    1.75397457     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     22,     0 )       0
+    4 (     12,     0 )       0
+    5 (     20,     0 )       0
+    6 (     30,     0 )       0
+ number of -cosmo- surface points =      142
+ molecular surface =    142.337 angstrom**2
+ molecular volume  =     85.654 angstrom**3
+ G(cav/disp)       =      1.572 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     533.4s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     533.4s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.3738788545  1.64D-04  5.96D-05    533.5
+                 2     -595.3738788623  7.55D-06  3.38D-06    533.8
+                 3     -595.3738788841  1.15D-06  6.19D-07    533.9
+                 4     -595.3738788645  2.66D-07  1.59D-07    534.0
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.3738788645
+ (electrostatic) solvation energy =       595.3738788645 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.373878864523
+      One-electron energy =   -943.150203462687
+      Two-electron energy =    290.299939332898
+ Nuclear repulsion energy =     51.541233504286
+             COSMO energy =      5.935151760980
+
+        Time for solution =      0.7s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9929
+    2  -25.7450
+    3  -11.3986
+    4  -10.3816
+    5   -7.8446
+    6   -7.8443
+    7   -7.8442
+    8   -1.1927
+    9   -0.9561
+   10   -0.9291
+   11   -0.5824
+   12   -0.5338
+   13   -0.3768
+   14   -0.3752
+   15   -0.3734
+   16   -0.3016
+   17   -0.3016
+   18   -0.3013
+   19   -0.0292
+   20    0.0699
+   21    0.1776
+   22    0.2825
+   23    0.7115
+   24    0.8252
+   25    0.8366
+   26    0.8564
+   27    0.9056
+   28    0.9927
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.192688D+00
+              MO Center=  8.5D-01,  4.6D+00,  2.2D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843329  2 F  s                 10     -0.254356  2 F  s          
+    11      0.224311  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.561203D-01
+              MO Center=  7.7D-01, -2.0D+00,  8.4D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.546470  6 Cl s                 34      0.545267  6 Cl s          
+    26     -0.454897  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.291055D-01
+              MO Center= -1.3D-01,  3.9D-01, -8.0D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.619662  1 C  s                  2      0.229651  1 C  s          
+     1     -0.204576  1 C  s                 21      0.191377  4 H  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.823538D-01
+              MO Center= -5.8D-01,  3.9D-01, -8.0D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.360089  1 C  px                 7      0.312576  1 C  px         
+     6     -0.234372  1 C  s                 21      0.218263  4 H  s          
+    24     -0.193502  5 H  s                  5     -0.183604  1 C  pz         
+    22      0.172833  4 H  s                 23     -0.168366  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.337845D-01
+              MO Center= -2.9D-01,  8.3D-01, -3.8D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.304597  1 C  pz                 5      0.287971  1 C  pz         
+     8      0.244119  1 C  py                20      0.245206  3 H  s          
+     4      0.210420  1 C  py                19      0.187675  3 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-3.768138D-01
+              MO Center=  8.2D-01, -2.2D+00,  9.3D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.511313  6 Cl px                31      0.495699  6 Cl px         
+    27     -0.236033  6 Cl px                36      0.200180  6 Cl py         
+    32      0.192336  6 Cl py                37     -0.176447  6 Cl pz         
+    33     -0.169991  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-3.752262D-01
+              MO Center=  8.1D-01, -2.1D+00,  9.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.546231  6 Cl pz                33      0.528999  6 Cl pz         
+    29     -0.252007  6 Cl pz                35      0.160086  6 Cl px         
+    31      0.153429  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.733831D-01
+              MO Center=  7.8D-01, -2.1D+00,  8.9D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.528481  6 Cl py                32      0.506410  6 Cl py         
+    28     -0.241926  6 Cl py                35     -0.209953  6 Cl px         
+    31     -0.200747  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.016181D-01
+              MO Center=  8.5D-01,  4.6D+00,  2.2D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.498275  2 F  px                12      0.384886  2 F  px         
+    17     -0.312779  2 F  py                18      0.281458  2 F  pz         
+    13     -0.241606  2 F  py                14      0.217406  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.016163D-01
+              MO Center=  8.5D-01,  4.6D+00,  2.2D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.472681  2 F  pz                16     -0.397961  2 F  px         
+    14      0.365116  2 F  pz                12     -0.307402  2 F  px         
+    17     -0.208628  2 F  py                13     -0.161155  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.013196D-01
+              MO Center=  8.4D-01,  4.6D+00,  2.2D+00, r^2= 4.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.532741  2 F  py                13      0.411283  2 F  py         
+    18      0.350160  2 F  pz                14      0.270322  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-2.923343D-02
+              MO Center= -2.9D-01,  4.2D-01, -4.1D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8     -0.412282  1 C  py                 6      0.407902  1 C  s          
+     9      0.338388  1 C  pz                20     -0.306695  3 H  s          
+     4     -0.268042  1 C  py                24     -0.234594  5 H  s          
+     5      0.230994  1 C  pz                 7      0.152154  1 C  px         
+
+ Vector   20  Occ=0.000000D+00  E= 6.988631D-02
+              MO Center= -3.8D-01,  1.0D+00, -3.0D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.732842  3 H  s                  6     -0.609756  1 C  s          
+    24      0.466306  5 H  s                  8     -0.460099  1 C  py         
+     4     -0.251425  1 C  py                 7      0.248350  1 C  px         
+    19      0.190025  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 1.776088D-01
+              MO Center= -9.6D-01,  4.3D-01, -8.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.033221  5 H  s                 20     -0.583738  3 H  s          
+     7      0.558537  1 C  px                 9      0.468450  1 C  pz         
+     8      0.426365  1 C  py                 6     -0.341557  1 C  s          
+     3      0.250618  1 C  px                 5      0.200447  1 C  pz         
+     4      0.197844  1 C  py                23      0.157305  5 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 2.825130D-01
+              MO Center=  3.9D-01,  5.3D-01, -1.4D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.894870  4 H  s                  6     -1.185606  1 C  s          
+     7     -0.755596  1 C  px                 9      0.753712  1 C  pz         
+     3     -0.211667  1 C  px                 5      0.193397  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.115243D-01
+              MO Center=  6.7D-01, -1.8D+00,  7.0D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.721567  6 Cl s                 34     -1.579743  6 Cl s          
+    26     -0.413087  6 Cl s                  4     -0.289623  1 C  py         
+     5      0.184425  1 C  pz                 8      0.159479  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.252187D-01
+              MO Center=  6.1D-01, -1.7D+00,  6.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.796619  6 Cl py                36     -0.703021  6 Cl py         
+    33     -0.582904  6 Cl pz                37      0.517450  6 Cl pz         
+    30     -0.499784  6 Cl s                 34      0.482420  6 Cl s          
+     4     -0.417715  1 C  py                 8      0.288288  1 C  py         
+     7     -0.262342  1 C  px                 3      0.242135  1 C  px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.365583D-01
+              MO Center=  3.8D-01, -1.2D+00,  3.8D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.781162  6 Cl px                35     -0.713671  6 Cl px         
+     9      0.605480  1 C  pz                33     -0.564352  6 Cl pz         
+    37      0.520838  6 Cl pz                 7     -0.505796  1 C  px         
+     5     -0.430768  1 C  pz                21      0.336356  4 H  s          
+     3      0.305561  1 C  px                27     -0.227708  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.564013D-01
+              MO Center=  7.8D-01, -2.1D+00,  8.7D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.725237  6 Cl px                32      0.708131  6 Cl py         
+    33      0.678522  6 Cl pz                35     -0.675323  6 Cl px         
+    36     -0.658532  6 Cl py                37     -0.631683  6 Cl pz         
+    27     -0.210278  6 Cl px                28     -0.205368  6 Cl py         
+    29     -0.196730  6 Cl pz                 9     -0.175236  1 C  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.056103D-01
+              MO Center=  2.6D-02, -5.1D-01,  3.5D-02, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.840141  1 C  pz                 7     -0.736507  1 C  px         
+    33      0.543082  6 Cl pz                 5     -0.539453  1 C  pz         
+    31     -0.530517  6 Cl px                37     -0.521599  6 Cl pz         
+    35      0.512919  6 Cl px                21      0.446958  4 H  s          
+     3      0.443850  1 C  px                 6     -0.244633  1 C  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.926530D-01
+              MO Center= -3.8D-01,  6.4D-01, -4.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20     -0.933622  3 H  s                 24      0.895644  5 H  s          
+     7      0.882053  1 C  px                 8      0.858247  1 C  py         
+     9      0.643797  1 C  pz                 4     -0.589241  1 C  py         
+     3     -0.569575  1 C  px                19      0.480379  3 H  s          
+     5     -0.447994  1 C  pz                23     -0.370171  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   1.08064835 y =   0.54044783 z =   1.76485929
+
+ moments of inertia (a.u.)
+ ------------------
+        2256.615720557350           3.321478936732        -103.627312195391
+           3.321478936732         317.593630549302        -354.671671738437
+        -103.627312195391        -354.671671738437        2071.484551670370
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.25   1.99  0.41  1.14  1.28  1.43
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.51
+    3 H    1     0.58   0.21  0.37
+    4 H    1     0.65   0.46  0.19
+    5 H    1     0.60   0.26  0.34
+    6 Cl  17    17.93   2.00  1.96  5.91  1.05  2.92  0.99  3.10
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -3.631104      0.000000     34.714998
+     1   0 1 0     -3.504978      0.000000     18.437432
+     1   0 0 1     -7.056753      0.000000     55.751010
+
+     2   2 0 0    -22.710735      0.000000     75.820715
+     2   1 1 0     -7.405142      0.000000     15.408201
+     2   1 0 1     -6.853607      0.000000    115.469617
+     2   0 2 0   -106.054332      0.000000    973.343669
+     2   0 1 1    -29.495177      0.000000    195.407165
+     2   0 0 2    -37.197796      0.000000    229.493655
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.645910   0.915998  -1.178250    0.042758  -0.064067  -0.010537
+   2 F       1.597253   8.653516   4.160190    0.000229   0.000836   0.000561
+   3 H       0.204334   3.349592   0.594422    0.032840   0.084243   0.040422
+   4 H       0.770327   1.000258  -2.716990    0.000274   0.016321  -0.013817
+   5 H      -3.023877  -0.034396  -2.316197   -0.080471  -0.024566  -0.056215
+   6 Cl      1.544965  -4.073862   1.753975    0.004370  -0.012766   0.039586
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     6
+ neb: final energy  -595.37387886452257     
+ neb: running bead                     7
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.61776841    0.84265276   -1.23712348     2.000
+     2    1.93737574    9.87082903    4.93568761     1.720
+     3    0.35353810    3.73642019    0.91544529     1.300
+     4    0.76655953    0.98067350   -2.72805943     1.300
+     5   -3.33258464   -0.06618185   -2.80230816     1.300
+     6    2.00706023   -4.98943792    2.45915165     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     27,     0 )       0
+    2 (     32,     0 )       0
+    3 (     23,     0 )       0
+    4 (     12,     0 )       0
+    5 (     21,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      147
+ molecular surface =    152.983 angstrom**2
+ molecular volume  =     91.774 angstrom**3
+ G(cav/disp)       =      1.625 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     534.3s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     534.3s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.2637397727  3.00D-04  1.30D-04    534.3
+                 2     -595.2637397880  3.57D-05  1.75D-05    534.6
+                 3     -595.2637397905  9.00D-06  4.87D-06    534.8
+                 4     -595.2637398089  2.88D-06  2.12D-06    535.0
+                 5     -595.2637397901  1.25D-06  9.39D-07    535.1
+                 6     -595.2637397968  5.41D-07  4.40D-07    535.2
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.2637397968
+ (electrostatic) solvation energy =       595.2637397968 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.263739796759
+      One-electron energy =   -929.069530498081
+      Two-electron energy =    283.485207832875
+ Nuclear repulsion energy =     44.295222240286
+             COSMO energy =      6.025360628161
+
+        Time for solution =      1.0s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9801
+    2  -25.7452
+    3  -11.3859
+    4  -10.3695
+    5   -7.8324
+    6   -7.8324
+    7   -7.8324
+    8   -1.1932
+    9   -0.9475
+   10   -0.9106
+   11   -0.5437
+   12   -0.4624
+   13   -0.3697
+   14   -0.3695
+   15   -0.3688
+   16   -0.3021
+   17   -0.3021
+   18   -0.3021
+   19   -0.0549
+   20    0.0373
+   21    0.1102
+   22    0.3029
+   23    0.7239
+   24    0.8325
+   25    0.8596
+   26    0.8650
+   27    0.8894
+   28    0.9762
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.193234D+00
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843398  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224245  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.475233D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 8.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.564192  6 Cl s                 30      0.554925  6 Cl s          
+    26     -0.465160  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.105601D-01
+              MO Center= -9.4D-02,  4.8D-01, -9.5D-01, r^2= 8.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.615167  1 C  s                  2      0.238340  1 C  s          
+    21      0.220123  4 H  s                  1     -0.206786  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.436674D-01
+              MO Center= -5.7D-01,  4.3D-01, -7.3D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.358881  1 C  s                  3     -0.326148  1 C  px         
+     7     -0.283284  1 C  px                 5      0.237234  1 C  pz         
+    21     -0.218955  4 H  s                 24      0.190492  5 H  s          
+     9      0.183029  1 C  pz                22     -0.178912  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-4.623919D-01
+              MO Center= -4.2D-01,  7.5D-01, -4.9D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.303530  1 C  pz                20      0.268284  3 H  s          
+     5      0.257101  1 C  pz                 8      0.226809  1 C  py         
+    24     -0.219448  5 H  s                  7      0.192233  1 C  px         
+     4      0.178263  1 C  py                19      0.157213  3 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-3.696771D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.432498  6 Cl pz                33      0.410745  6 Cl pz         
+    35     -0.388906  6 Cl px                31     -0.369887  6 Cl px         
+    29     -0.196470  6 Cl pz                27      0.176869  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-3.695494D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.350760  6 Cl py                35      0.337175  6 Cl px         
+    32      0.333620  6 Cl py                31      0.320643  6 Cl px         
+    37      0.318923  6 Cl pz                33      0.303288  6 Cl pz         
+    28     -0.159527  6 Cl py                27     -0.153327  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.687725D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.463125  6 Cl py                32      0.438797  6 Cl py         
+    35     -0.270975  6 Cl px                31     -0.257144  6 Cl px         
+    37     -0.223110  6 Cl pz                28     -0.210006  6 Cl py         
+    33     -0.210839  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.021209D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.412332  2 F  pz                16      0.395221  2 F  px         
+    14      0.318378  2 F  pz                17     -0.315031  2 F  py         
+    12      0.305166  2 F  px                13     -0.243252  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.021206D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.508642  2 F  px                12      0.392745  2 F  px         
+    18     -0.386206  2 F  pz                14     -0.298207  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.021035D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.555535  2 F  py                13      0.428931  2 F  py         
+    18      0.326015  2 F  pz                14      0.251716  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-5.493311D-02
+              MO Center= -3.5D-01,  9.1D-01, -2.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.526915  3 H  s                  6     -0.444497  1 C  s          
+    24      0.361298  5 H  s                  9     -0.252892  1 C  pz         
+     8      0.234463  1 C  py                19      0.203940  3 H  s          
+     5     -0.199263  1 C  pz                 4      0.150923  1 C  py         
+
+ Vector   20  Occ=0.000000D+00  E= 3.726342D-02
+              MO Center= -2.8D-01,  7.7D-01, -4.4D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.598045  1 C  py                20     -0.464750  3 H  s          
+     4      0.357885  1 C  py                 7     -0.242695  1 C  px         
+     6      0.214096  1 C  s                 24     -0.213091  5 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 1.101681D-01
+              MO Center= -9.9D-01,  3.9D-01, -9.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.824615  5 H  s                  7      0.476456  1 C  px         
+     9      0.398533  1 C  pz                20     -0.394422  3 H  s          
+     3      0.269101  1 C  px                 8      0.260816  1 C  py         
+     6     -0.247235  1 C  s                  5      0.215033  1 C  pz         
+    23      0.189086  5 H  s                  4      0.156382  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 3.029099D-01
+              MO Center=  4.2D-01,  5.2D-01, -1.5D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.987541  4 H  s                  6     -1.292135  1 C  s          
+     9      0.784934  1 C  pz                 7     -0.745183  1 C  px         
+     3     -0.202476  1 C  px                 5      0.193504  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.239204D-01
+              MO Center=  9.8D-01, -2.5D+00,  1.2D+00, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.815982  6 Cl s                 34     -1.673096  6 Cl s          
+    26     -0.434049  6 Cl s                  4     -0.170248  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.325309D-01
+              MO Center=  7.6D-01, -2.0D+00,  8.9D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.825311  6 Cl py                36     -0.749308  6 Cl py         
+    33     -0.513519  6 Cl pz                37      0.466161  6 Cl pz         
+     4     -0.435251  1 C  py                31     -0.375542  6 Cl px         
+    35      0.340987  6 Cl px                 8      0.331098  1 C  py         
+     5      0.308024  1 C  pz                30     -0.305808  6 Cl s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.596264D-01
+              MO Center=  7.7D-01, -2.0D+00,  9.2D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.824718  6 Cl px                35     -0.763998  6 Cl px         
+    33     -0.745964  6 Cl pz                37      0.691220  6 Cl pz         
+     7     -0.445596  1 C  px                 9      0.427097  1 C  pz         
+     3      0.277276  1 C  px                21      0.272179  4 H  s          
+     5     -0.250752  1 C  pz                27     -0.239541  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.650037D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.756158  6 Cl py                33      0.712520  6 Cl pz         
+    36     -0.702682  6 Cl py                31      0.684481  6 Cl px         
+    37     -0.662107  6 Cl pz                35     -0.636053  6 Cl px         
+    28     -0.219417  6 Cl py                29     -0.206757  6 Cl pz         
+    27     -0.198620  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 8.894383D-01
+              MO Center= -9.3D-02, -2.1D-01, -1.7D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.884608  1 C  px                 9     -0.870720  1 C  pz         
+     3     -0.535146  1 C  px                21     -0.536475  4 H  s          
+     5      0.510747  1 C  pz                31      0.459292  6 Cl px         
+    35     -0.432716  6 Cl px                 6      0.355866  1 C  s          
+    33     -0.326203  6 Cl pz                37      0.306832  6 Cl pz         
+
+ Vector   28  Occ=0.000000D+00  E= 9.762242D-01
+              MO Center=  5.2D-02, -4.1D-01, -1.2D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.774213  1 C  py                 8     -0.721064  1 C  py         
+    32      0.523903  6 Cl py                36     -0.518781  6 Cl py         
+     3     -0.365533  1 C  px                 7      0.362051  1 C  px         
+    33     -0.345989  6 Cl pz                37      0.342482  6 Cl pz         
+     5     -0.340674  1 C  pz                 9      0.322446  1 C  pz         
+
+
+ center of mass
+ --------------
+ x =   1.41103905 y =   0.40373819 z =   2.32302758
+
+ moments of inertia (a.u.)
+ ------------------
+        3070.538112977668          30.104561481497        -144.920764666056
+          30.104561481497         427.913475664690        -420.251296300405
+        -144.920764666056        -420.251296300405        2825.228504950933
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.19   1.99  0.43  1.08  1.32  1.37
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.53   0.15  0.38
+    4 H    1     0.66   0.48  0.18
+    5 H    1     0.63   0.21  0.42
+    6 Cl  17    17.99   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -4.500127      0.000000     45.637308
+     1   0 1 0     -3.168148      0.000000     13.723845
+     1   0 0 1     -8.705766      0.000000     74.189103
+
+     2   2 0 0    -25.221321      0.000000    116.370316
+     2   1 1 0     -8.207366      0.000000      1.041684
+     2   1 0 1    -11.205677      0.000000    182.123735
+     2   0 2 0   -136.032676      0.000000   1319.293052
+     2   0 1 1    -35.731729      0.000000    224.563442
+     2   0 0 2    -46.392472      0.000000    347.371492
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.617768   0.842653  -1.237123    0.097029  -0.060821  -0.017446
+   2 F       1.937376   9.870829   4.935688    0.000039   0.000113   0.000104
+   3 H       0.353538   3.736420   0.915445    0.023374   0.069130   0.035308
+   4 H       0.766560   0.980673  -2.728059   -0.045741   0.010152   0.037218
+   5 H      -3.332585  -0.066182  -2.802308   -0.075569  -0.016735  -0.056579
+   6 Cl      2.007060  -4.989438   2.459152    0.000868  -0.001839   0.001395
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     7
+ neb: final energy  -595.26373979675895     
+ neb: running bead                     8
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.60066760    0.80286798   -1.25399485     2.000
+     2    2.33804068   11.10820038    5.74362037     1.720
+     3    0.49252053    4.16801616    1.19661578     1.300
+     4    0.71000788    1.02863127   -2.82481709     1.300
+     5   -3.67030058   -0.18301052   -3.34249137     1.300
+     6    2.39469815   -5.90669916    3.12507794     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     27,     0 )       0
+    2 (     32,     0 )       0
+    3 (     27,     0 )       0
+    4 (     14,     0 )       0
+    5 (     23,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      155
+ molecular surface =    161.559 angstrom**2
+ molecular volume  =     96.647 angstrom**3
+ G(cav/disp)       =      1.668 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     535.6s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     535.6s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.1676335912  6.61D-05  2.04D-05    535.7
+                 2     -595.1676335922  2.07D-06  1.00D-06    535.9
+                 3     -595.1676336045  6.94D-07  5.88D-07    536.1
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.1676336045
+ (electrostatic) solvation energy =       595.1676336045 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.167633604515
+      One-electron energy =   -918.407976561798
+      Two-electron energy =    278.313105293304
+ Nuclear repulsion energy =     38.827047135648
+             COSMO energy =      6.100190528331
+
+        Time for solution =      0.5s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9778
+    2  -25.7449
+    3  -11.3638
+    4  -10.3674
+    5   -7.8303
+    6   -7.8303
+    7   -7.8303
+    8   -1.1930
+    9   -0.9462
+   10   -0.8893
+   11   -0.5089
+   12   -0.3982
+   13   -0.3683
+   14   -0.3683
+   15   -0.3683
+   16   -0.3019
+   17   -0.3019
+   18   -0.3019
+   19   -0.0881
+   20    0.0378
+   21    0.0576
+   22    0.3026
+   23    0.7296
+   24    0.8595
+   25    0.8666
+   26    0.8668
+   27    0.9033
+   28    0.9492
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.192986D+00
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.461849D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 8.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.565236  6 Cl s                 30      0.554648  6 Cl s          
+    26     -0.465345  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.892826D-01
+              MO Center= -6.4D-02,  4.8D-01, -1.0D+00, r^2= 8.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.602314  1 C  s                  2      0.240338  1 C  s          
+    21      0.227873  4 H  s                  1     -0.205218  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.088675D-01
+              MO Center= -4.7D-01,  4.6D-01, -6.2D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.456354  1 C  s                  5      0.296732  1 C  pz         
+     3     -0.276694  1 C  px                 9      0.246286  1 C  pz         
+     7     -0.238866  1 C  px                21     -0.218342  4 H  s          
+    22     -0.201419  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-3.981581D-01
+              MO Center= -6.5D-01,  6.0D-01, -7.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.334168  5 H  s                  9     -0.278785  1 C  pz         
+    20     -0.259786  3 H  s                  7     -0.243963  1 C  px         
+     5     -0.210540  1 C  pz                 8     -0.210358  1 C  py         
+     3     -0.179808  1 C  px                23      0.166788  5 H  s          
+     4     -0.152362  1 C  py         
+
+ Vector   13  Occ=2.000000D+00  E=-3.683091D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.480777  6 Cl px                31      0.455898  6 Cl px         
+    37     -0.323856  6 Cl pz                33     -0.307127  6 Cl pz         
+    27     -0.218143  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-3.682988D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.425702  6 Cl pz                33      0.403638  6 Cl pz         
+    35      0.315976  6 Cl px                31      0.299605  6 Cl px         
+    36      0.241513  6 Cl py                32      0.229144  6 Cl py         
+    29     -0.193140  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-3.682778D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.526861  6 Cl py                32      0.499279  6 Cl py         
+    28     -0.238934  6 Cl py                37     -0.230918  6 Cl pz         
+    33     -0.218727  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.018766D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.495052  2 F  py                18      0.384826  2 F  pz         
+    13      0.382235  2 F  py                14      0.297128  2 F  pz         
+    16      0.179744  2 F  px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.018692D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.523774  2 F  pz                14      0.404418  2 F  pz         
+    17     -0.336416  2 F  py                13     -0.259754  2 F  py         
+    16     -0.194824  2 F  px                12     -0.150428  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.018690D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.595993  2 F  px                12      0.460180  2 F  px         
+    17     -0.259271  2 F  py                13     -0.200189  2 F  py         
+
+ Vector   19  Occ=0.000000D+00  E=-8.808485D-02
+              MO Center= -3.6D-01,  1.3D+00, -1.3D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.597092  3 H  s                 24      0.395475  5 H  s          
+     6     -0.328507  1 C  s                 19      0.251690  3 H  s          
+
+ Vector   20  Occ=0.000000D+00  E= 3.782154D-02
+              MO Center= -2.5D-01,  6.1D-01, -5.2D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.655182  1 C  py                 4      0.397481  1 C  py         
+    20     -0.318157  3 H  s                  7     -0.198100  1 C  px         
+
+ Vector   21  Occ=0.000000D+00  E= 5.759802D-02
+              MO Center= -9.7D-01,  3.7D-01, -1.0D+00, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.659710  5 H  s                  7      0.456939  1 C  px         
+     9      0.364147  1 C  pz                 3      0.292591  1 C  px         
+    20     -0.288151  3 H  s                  5      0.226288  1 C  pz         
+    23      0.194722  5 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 3.026402D-01
+              MO Center=  3.8D-01,  5.4D-01, -1.5D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.957969  4 H  s                  6     -1.270423  1 C  s          
+     9      0.813989  1 C  pz                 7     -0.680277  1 C  px         
+     5      0.212529  1 C  pz                 3     -0.190976  1 C  px         
+
+ Vector   23  Occ=0.000000D+00  E= 7.296392D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.858420  6 Cl s                 34     -1.713873  6 Cl s          
+    26     -0.443685  6 Cl s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.595197D-01
+              MO Center=  1.1D+00, -2.8D+00,  1.5D+00, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.932120  6 Cl py                36     -0.862640  6 Cl py         
+    33     -0.579197  6 Cl pz                37      0.536013  6 Cl pz         
+    31     -0.446214  6 Cl px                35      0.412963  6 Cl px         
+    28     -0.270834  6 Cl py                 4     -0.258384  1 C  py         
+     9     -0.210554  1 C  pz                 8      0.207872  1 C  py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.665914D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.942506  6 Cl px                35     -0.875554  6 Cl px         
+    33     -0.811678  6 Cl pz                37      0.754017  6 Cl pz         
+    27     -0.273526  6 Cl px                29      0.235558  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.668018D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.769183  6 Cl py                33      0.726700  6 Cl pz         
+    36     -0.714618  6 Cl py                37     -0.675147  6 Cl pz         
+    31      0.662395  6 Cl px                35     -0.615404  6 Cl px         
+    28     -0.223218  6 Cl py                29     -0.210890  6 Cl pz         
+    27     -0.192228  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.033389D-01
+              MO Center= -3.6D-01,  3.3D-01, -5.1D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     -0.984629  1 C  pz                 7      0.926260  1 C  px         
+    21     -0.594355  4 H  s                  3     -0.589469  1 C  px         
+     5      0.578246  1 C  pz                 6      0.400396  1 C  s          
+    22     -0.271427  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.491553D-01
+              MO Center= -1.6D-01,  8.1D-02, -4.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.900179  1 C  py                 8     -0.777416  1 C  py         
+     3     -0.447086  1 C  px                 7      0.429195  1 C  px         
+     5     -0.305025  1 C  pz                32      0.276351  6 Cl py         
+    36     -0.266919  6 Cl py                 9      0.249124  1 C  pz         
+    33     -0.190199  6 Cl pz                37      0.183687  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   1.71709717 y =   0.27793361 z =   2.87491474
+
+ moments of inertia (a.u.)
+ ------------------
+        4022.946985729476          36.440775313543        -196.221708038852
+          36.440775313543         557.278437402852        -502.143076889295
+        -196.221708038852        -502.143076889295        3704.928533517824
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.18   1.99  0.45  1.03  1.37  1.33
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.43   0.11  0.32
+    4 H    1     0.70   0.48  0.22
+    5 H    1     0.70   0.18  0.51
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -5.105254      0.000000     55.680457
+     1   0 1 0     -2.800560      0.000000      9.390762
+     1   0 0 1     -9.984472      0.000000     92.324246
+
+     2   2 0 0    -28.572623      0.000000    163.068358
+     2   1 1 0    -10.268169      0.000000     -6.156794
+     2   1 0 1    -16.901282      0.000000    263.451943
+     2   0 2 0   -168.682174      0.000000   1725.975170
+     2   0 1 1    -43.086291      0.000000    257.063131
+     2   0 0 2    -57.818382      0.000000    492.945228
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.600668   0.802868  -1.253995    0.055061  -0.045158   0.025681
+   2 F       2.338041  11.108200   5.743620    0.000027   0.000061   0.000067
+   3 H       0.492521   4.168016   1.196616    0.013879   0.049165   0.024502
+   4 H       0.710008   1.028631  -2.824817   -0.007235   0.009357  -0.001260
+   5 H      -3.670301  -0.183011  -3.342491   -0.061760  -0.013127  -0.049309
+   6 Cl      2.394698  -5.906699   3.125078    0.000029  -0.000297   0.000319
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     8
+ neb: final energy  -595.16763360451489     
+ neb: running bead                     9
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.57954554    0.75742554   -1.26677226     2.000
+     2    2.69856449   12.54990774    6.47679761     1.720
+     3    0.62158876    4.69119346    1.47066168     1.300
+     4    0.65252942    1.06706722   -2.93308386     1.300
+     5   -3.99619919   -0.34726563   -3.85944027     1.300
+     6    2.63126578   -6.82303583    3.47571109     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     29,     0 )       0
+    4 (     15,     0 )       0
+    5 (     27,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      161
+ molecular surface =    168.124 angstrom**2
+ molecular volume  =    100.158 angstrom**3
+ G(cav/disp)       =      1.701 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     536.3s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     536.3s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.0968053590  4.63D-05  2.00D-05    536.4
+                 2     -595.0968053706  2.65D-06  2.28D-06    536.7
+                 3     -595.0968053615  1.95D-06  1.49D-06    536.9
+                 4     -595.0968053655  9.33D-07  7.46D-07    537.0
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.0968053655
+ (electrostatic) solvation energy =       595.0968053655 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.096805365531
+      One-electron energy =   -910.236153834114
+      Two-electron energy =    274.308010510276
+ Nuclear repulsion energy =     34.755955527924
+             COSMO energy =      6.075382430384
+
+        Time for solution =      0.7s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9778
+    2  -25.7453
+    3  -11.3555
+    4  -10.3674
+    5   -7.8303
+    6   -7.8303
+    7   -7.8303
+    8   -1.1934
+    9   -0.9463
+   10   -0.8782
+   11   -0.4984
+   12   -0.3684
+   13   -0.3684
+   14   -0.3684
+   15   -0.3447
+   16   -0.3023
+   17   -0.3023
+   18   -0.3023
+   19   -0.1105
+   20    0.0194
+   21    0.0377
+   22    0.2964
+   23    0.7300
+   24    0.8658
+   25    0.8667
+   26    0.8667
+   27    0.9176
+   28    0.9228
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.193408D+00
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.462687D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 8.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.565312  6 Cl s                 30      0.554587  6 Cl s          
+    26     -0.465337  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.782008D-01
+              MO Center= -5.7D-02,  4.7D-01, -1.0D+00, r^2= 8.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.599390  1 C  s                  2      0.246201  1 C  s          
+    21      0.227315  4 H  s                  1     -0.205763  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-4.984451D-01
+              MO Center= -3.9D-01,  4.2D-01, -5.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.500834  1 C  s                  5      0.341501  1 C  pz         
+     9      0.290472  1 C  pz                 3     -0.236419  1 C  px         
+    21     -0.217657  4 H  s                 22     -0.213906  4 H  s          
+     7     -0.198160  1 C  px         
+
+ Vector   12  Occ=2.000000D+00  E=-3.684260D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.493772  6 Cl py                32      0.467985  6 Cl py         
+    37     -0.299029  6 Cl pz                33     -0.283412  6 Cl pz         
+    28     -0.223951  6 Cl py         
+
+ Vector   13  Occ=2.000000D+00  E=-3.684079D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.402649  6 Cl px                37     -0.385828  6 Cl pz         
+    31      0.381695  6 Cl px                33     -0.365755  6 Cl pz         
+    27     -0.182650  6 Cl px                29      0.175022  6 Cl pz         
+    36     -0.168906  6 Cl py                32     -0.160110  6 Cl py         
+
+ Vector   14  Occ=2.000000D+00  E=-3.684056D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.413628  6 Cl px                31      0.392108  6 Cl px         
+    37      0.318190  6 Cl pz                33      0.301633  6 Cl pz         
+    36      0.259193  6 Cl py                32      0.245716  6 Cl py         
+    27     -0.187632  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.446617D-01
+              MO Center= -1.1D+00,  3.2D-01, -1.2D+00, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.487223  5 H  s                  7     -0.268580  1 C  px         
+     9     -0.250543  1 C  pz                20     -0.192744  3 H  s          
+    23      0.190453  5 H  s                  3     -0.187643  1 C  px         
+     5     -0.175486  1 C  pz                 8     -0.169731  1 C  py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.022998D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.514843  2 F  py                13      0.397516  2 F  py         
+    18      0.368919  2 F  pz                14      0.284846  2 F  pz         
+    16      0.155924  2 F  px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.022914D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.485691  2 F  pz                14      0.375012  2 F  pz         
+    16     -0.364917  2 F  px                12     -0.281760  2 F  px         
+    17     -0.237512  2 F  py                13     -0.183388  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.022912D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.517683  2 F  px                12      0.399714  2 F  px         
+    17     -0.322490  2 F  py                13     -0.249001  2 F  py         
+    18      0.231250  2 F  pz                14      0.178553  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-1.104975D-01
+              MO Center= -8.8D-02,  1.9D+00,  2.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.657576  3 H  s                 24      0.321168  5 H  s          
+    19      0.304452  3 H  s                  6     -0.175795  1 C  s          
+
+ Vector   20  Occ=0.000000D+00  E= 1.936855D-02
+              MO Center= -8.9D-01,  3.8D-01, -1.0D+00, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.551074  5 H  s                  7      0.372133  1 C  px         
+     9      0.303432  1 C  pz                 8      0.290923  1 C  py         
+    20     -0.262506  3 H  s                  3      0.259279  1 C  px         
+     5      0.206393  1 C  pz                 4      0.197516  1 C  py         
+    23      0.173583  5 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.770100D-02
+              MO Center= -3.2D-01,  4.3D-01, -6.7D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.603979  1 C  py                 4      0.361942  1 C  py         
+     7     -0.331538  1 C  px                 3     -0.204125  1 C  px         
+
+ Vector   22  Occ=0.000000D+00  E= 2.964301D-01
+              MO Center=  3.3D-01,  5.6D-01, -1.5D+00, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.894530  4 H  s                  6     -1.212321  1 C  s          
+     9      0.824530  1 C  pz                 7     -0.614348  1 C  px         
+     5      0.230914  1 C  pz                 3     -0.179246  1 C  px         
+     8     -0.159983  1 C  py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.299736D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.861672  6 Cl s                 34     -1.716971  6 Cl s          
+    26     -0.444431  6 Cl s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.657896D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.993432  6 Cl py                36     -0.922484  6 Cl py         
+    33     -0.599663  6 Cl pz                37      0.556836  6 Cl pz         
+    31     -0.437738  6 Cl px                35      0.406478  6 Cl px         
+    28     -0.288343  6 Cl py                29      0.174052  6 Cl pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.666999D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.914469  6 Cl px                35     -0.849538  6 Cl px         
+    33     -0.843524  6 Cl pz                37      0.783629  6 Cl pz         
+    27     -0.265387  6 Cl px                29      0.244798  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.667130D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.740138  6 Cl py                31      0.726770  6 Cl px         
+    33      0.695128  6 Cl pz                36     -0.687589  6 Cl py         
+    35     -0.675171  6 Cl px                37     -0.645775  6 Cl pz         
+    28     -0.214794  6 Cl py                27     -0.210914  6 Cl px         
+    29     -0.201731  6 Cl pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.175958D-01
+              MO Center= -4.3D-01,  3.8D-01, -4.7D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.073940  1 C  pz                 7     -0.802537  1 C  px         
+     5     -0.696836  1 C  pz                21      0.539363  4 H  s          
+     3      0.524576  1 C  px                 6     -0.338102  1 C  s          
+    22      0.270199  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.228368D-01
+              MO Center= -7.7D-02,  1.1D+00, -2.2D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.847654  1 C  py                 8     -0.714242  1 C  py         
+    19      0.681077  3 H  s                 20     -0.469646  3 H  s          
+     5      0.205434  1 C  pz                 7     -0.205276  1 C  px         
+    21      0.188341  4 H  s          
+
+
+ center of mass
+ --------------
+ x =   1.93624314 y =   0.20838879 z =   3.24718487
+
+ moments of inertia (a.u.)
+ ------------------
+        5184.593358186222          12.455252468049        -241.441303074067
+          12.455252468049         679.826234800105        -661.919495057695
+        -241.441303074067        -661.919495057695        4790.276672602473
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.11   1.99  0.48  0.98  1.41  1.25
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.20   0.05  0.15
+    4 H    1     0.72   0.48  0.24
+    5 H    1     0.97   0.21  0.75
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -4.628539      0.000000     62.819244
+     1   0 1 0     -1.845232      0.000000      6.913109
+     1   0 0 1     -9.897011      0.000000    104.455771
+
+     2   2 0 0    -34.741348      0.000000    202.037779
+     2   1 1 0    -13.474008      0.000000      1.962121
+     2   1 0 1    -25.113097      0.000000    331.604567
+     2   0 2 0   -206.940985      0.000000   2235.625246
+     2   0 1 1    -52.868956      0.000000    327.748289
+     2   0 0 2    -70.814756      0.000000    618.199192
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.579546   0.757426  -1.266772    0.045534  -0.009445   0.039738
+   2 F       2.698564  12.549908   6.476798    0.000025   0.000067   0.000062
+   3 H       0.621589   4.691193   1.470662    0.003819   0.016940   0.007832
+   4 H       0.652529   1.067067  -2.933084    0.002480   0.005565  -0.006664
+   5 H      -3.996199  -0.347266  -3.859440   -0.051876  -0.013028  -0.041046
+   6 Cl      2.631266  -6.823036   3.475711    0.000018  -0.000100   0.000078
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     9
+ neb: final energy  -595.09680536553094     
+ neb: reducing timestep=   1.2500000000000002E-002
+ neb: sum0a,sum0b,sum0,sum0_old=  0.20884579607414477       0.20920920609220611       0.20920920609220611       0.20884579607414477                         6 F   7.8125000000000015E-004
+ neb: |<s|s>|,<g|s>=   4.5699649459721763E-002  0.20884579607414477     
+ neb: s=g and itm reset to 0
+ neb: sum,sum0,sum0_old=  0.20884579607414477       0.20920920609220611       0.20884579607414477     
+ neb: |<s|s>|,<g|s>=   4.5699649459721763E-002  0.20884579607414477     
+ neb: taking fixed point step, running internal beads
+ neb: running bead                     2
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.47778621    1.02155252   -0.72560220     2.000
+     2   -0.01100611    4.41306265    1.56370379     1.720
+     3    0.25475416    2.12711288    0.57662764     1.300
+     4    0.50364097    0.98693231   -2.34782286     1.300
+     5   -2.27012298    0.77905113   -0.26002259     1.300
+     6    0.66760626   -1.53422078    0.74033025     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     24,     0 )       0
+    3 (      5,     0 )       0
+    4 (     14,     0 )       0
+    5 (     13,     0 )       0
+    6 (     24,     0 )       0
+ number of -cosmo- surface points =       98
+ molecular surface =     90.163 angstrom**2
+ molecular volume  =     55.817 angstrom**3
+ G(cav/disp)       =      1.311 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     537.9s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     537.9s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5268537666  2.77D-04  6.74D-05    537.9
+                 2     -595.5268537696  4.43D-06  3.42D-06    538.2
+                 3     -595.5268537648  7.38D-07  5.67D-07    538.3
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5268537648
+ (electrostatic) solvation energy =       595.5268537648 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.526853764815
+      One-electron energy =  -1044.157499697403
+      Two-electron energy =    339.942867028594
+ Nuclear repulsion energy =    101.759067686575
+             COSMO energy =      6.928711217420
+
+        Time for solution =      0.4s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0520
+    2  -25.8301
+    3  -11.1078
+    4  -10.4536
+    5   -7.9181
+    6   -7.9131
+    7   -7.9130
+    8   -1.2808
+    9   -1.1579
+   10   -0.8700
+   11   -0.6533
+   12   -0.6177
+   13   -0.5006
+   14   -0.4243
+   15   -0.4151
+   16   -0.3706
+   17   -0.3678
+   18   -0.2901
+   19    0.2863
+   20    0.3339
+   21    0.3848
+   22    0.5074
+   23    0.7644
+   24    0.8285
+   25    0.8356
+   26    0.8896
+   27    0.9410
+   28    1.0244
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.280824D+00
+              MO Center= -2.3D-03,  2.2D+00,  7.8D-01, r^2= 5.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.792404  2 F  s                 10     -0.245583  2 F  s          
+    11      0.224644  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.157909D+00
+              MO Center=  1.2D-01, -2.2D-01,  1.3D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.458855  6 Cl s                  6      0.415876  1 C  s          
+    26     -0.365422  6 Cl s                 34      0.300301  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.699990D-01
+              MO Center= -5.1D-03,  3.5D-02, -2.1D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.573703  1 C  s                 34     -0.459248  6 Cl s          
+    30     -0.358268  6 Cl s                 26      0.291514  6 Cl s          
+     1     -0.169790  1 C  s                  2      0.159658  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.533058D-01
+              MO Center= -1.9D-01,  3.8D-01, -4.5D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.269625  1 C  px                 5     -0.248804  1 C  pz         
+    21      0.226329  4 H  s                  7      0.224355  1 C  px         
+     9     -0.213038  1 C  pz                23     -0.187960  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-6.176693D-01
+              MO Center= -1.5D-01,  6.3D-01, -1.8D-02, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      0.207366  3 H  s                  5      0.206246  1 C  pz         
+     3      0.202331  1 C  px                 4      0.185196  1 C  py         
+     9      0.176006  1 C  pz                 7      0.174262  1 C  px         
+     8      0.155720  1 C  py                17     -0.153499  2 F  py         
+    15     -0.152300  2 F  s          
+
+ Vector   13  Occ=2.000000D+00  E=-5.006326D-01
+              MO Center=  1.2D-01, -1.7D-01,  1.6D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.408992  6 Cl py                36      0.261005  6 Cl py         
+    34     -0.216665  6 Cl s                 33     -0.214783  6 Cl pz         
+     4     -0.210740  1 C  py                 8     -0.191481  1 C  py         
+    28     -0.190121  6 Cl py                31     -0.154599  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-4.242964D-01
+              MO Center=  2.6D-01, -1.5D-01,  4.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.445703  6 Cl pz                37      0.410775  6 Cl pz         
+    32      0.250219  6 Cl py                36      0.247059  6 Cl py         
+    17      0.214253  2 F  py                29     -0.206165  6 Cl pz         
+    13      0.180137  2 F  py         
+
+ Vector   15  Occ=2.000000D+00  E=-4.150920D-01
+              MO Center=  2.5D-01, -6.0D-01,  3.1D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.512759  6 Cl px                35      0.487018  6 Cl px         
+    27     -0.237024  6 Cl px                33     -0.233076  6 Cl pz         
+    37     -0.224289  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.705887D-01
+              MO Center= -6.0D-03,  2.3D+00,  8.1D-01, r^2= 5.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18     -0.427252  2 F  pz                16      0.391030  2 F  px         
+    14     -0.338637  2 F  pz                12      0.310462  2 F  px         
+    17      0.268905  2 F  py                13      0.214083  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.678197D-01
+              MO Center= -1.8D-03,  2.3D+00,  8.0D-01, r^2= 6.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.491066  2 F  px                12      0.393094  2 F  px         
+    18      0.349120  2 F  pz                20      0.277805  3 H  s          
+    14      0.273017  2 F  pz                 6     -0.169761  1 C  s          
+    17     -0.160198  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-2.900822D-01
+              MO Center=  3.2D-03,  1.4D+00,  4.6D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.447157  2 F  py                 6      0.360380  1 C  s          
+    13      0.349975  2 F  py                18      0.271900  2 F  pz         
+    36     -0.247242  6 Cl py                 9      0.244651  1 C  pz         
+    32     -0.224981  6 Cl py                 4      0.218903  1 C  py         
+     8      0.213867  1 C  py                14      0.212644  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 2.862910D-01
+              MO Center= -3.2D-02, -6.8D-02, -8.2D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.836832  1 C  s                 34     -1.077553  6 Cl s          
+     8     -1.044590  1 C  py                36     -0.976483  6 Cl py         
+    37      0.608207  6 Cl pz                24     -0.512123  5 H  s          
+    35      0.463180  6 Cl px                22     -0.421667  4 H  s          
+     9      0.391984  1 C  pz                 4     -0.282608  1 C  py         
+
+ Vector   20  Occ=0.000000D+00  E= 3.338972D-01
+              MO Center= -4.1D-01,  4.6D-01, -6.1D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.783679  1 C  s                 24     -1.342440  5 H  s          
+    22     -1.303549  4 H  s                  9     -0.617332  1 C  pz         
+     7     -0.500783  1 C  px                 8      0.265166  1 C  py         
+    36      0.264832  6 Cl py                30      0.259023  6 Cl s          
+    20     -0.171329  3 H  s                  5     -0.150802  1 C  pz         
+
+ Vector   21  Occ=0.000000D+00  E= 3.847658D-01
+              MO Center= -4.9D-01,  4.0D-01, -7.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.969766  4 H  s                 24     -1.940963  5 H  s          
+     7     -1.489486  1 C  px                 9      1.205004  1 C  pz         
+     3     -0.207525  1 C  px                20     -0.185614  3 H  s          
+     5      0.159881  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 5.073759D-01
+              MO Center=  1.9D-01,  7.7D-01,  2.9D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.712595  3 H  s                  6     -1.624736  1 C  s          
+     9     -1.203779  1 C  pz                 8     -0.831659  1 C  py         
+     7     -0.781954  1 C  px                34      0.593268  6 Cl s          
+    15     -0.554567  2 F  s                 30     -0.500591  6 Cl s          
+    24     -0.410022  5 H  s                 17      0.333254  2 F  py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.643884D-01
+              MO Center=  4.7D-01, -1.2D+00,  4.8D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -1.465282  6 Cl s                 30      1.363085  6 Cl s          
+    32     -0.752959  6 Cl py                36      0.562817  6 Cl py         
+    20      0.424127  3 H  s                  8     -0.399949  1 C  py         
+     6     -0.368804  1 C  s                 26     -0.303810  6 Cl s          
+    31      0.233683  6 Cl px                33      0.224335  6 Cl pz         
+
+ Vector   24  Occ=0.000000D+00  E= 8.285211D-01
+              MO Center=  2.6D-01, -8.3D-01,  2.5D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -1.016251  6 Cl pz                33      0.964089  6 Cl pz         
+    35     -0.675260  6 Cl px                31      0.631643  6 Cl px         
+    34      0.445653  6 Cl s                 32      0.318110  6 Cl py         
+    29     -0.273770  6 Cl pz                30     -0.262676  6 Cl s          
+     6     -0.221867  1 C  s                  9     -0.207045  1 C  pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.356366D-01
+              MO Center=  3.8D-01, -8.4D-01,  4.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35     -1.025138  6 Cl px                31      1.007214  6 Cl px         
+    37      0.734493  6 Cl pz                33     -0.706202  6 Cl pz         
+    27     -0.286075  6 Cl px                24     -0.254133  5 H  s          
+    22      0.246928  4 H  s                 29      0.200166  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.895738D-01
+              MO Center= -3.0D-01,  6.9D-02, -3.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.429709  6 Cl s                 30     -1.048642  6 Cl s          
+    36      0.802291  6 Cl py                 8      0.672632  1 C  py         
+    20     -0.561622  3 H  s                  9      0.543534  1 C  pz         
+    37     -0.541931  6 Cl pz                35     -0.530634  6 Cl px         
+     7      0.519990  1 C  px                32     -0.472093  6 Cl py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.410002D-01
+              MO Center=  3.0D-01,  2.2D-01,  2.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -1.523473  6 Cl s                 20      1.446290  3 H  s          
+    36     -1.344446  6 Cl py                30      0.974692  6 Cl s          
+     7      0.750989  1 C  px                32      0.723443  6 Cl py         
+     3     -0.394419  1 C  px                15     -0.379485  2 F  s          
+    19     -0.339377  3 H  s                 24      0.274620  5 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.024422D+00
+              MO Center= -3.7D-02,  6.7D-01, -3.7D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.219356  1 C  pz                 7     -1.003423  1 C  px         
+     8     -0.935704  1 C  py                34     -0.715606  6 Cl s          
+     5     -0.583089  1 C  pz                 4      0.577664  1 C  py         
+    21      0.573442  4 H  s                 22      0.534587  4 H  s          
+    36     -0.505832  6 Cl py                24     -0.450763  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.23016620 y =   0.67216837 z =   0.64997185
+
+ moments of inertia (a.u.)
+ ------------------
+         488.563380743165          54.005688512175         -10.346665671586
+          54.005688512175          68.938073923222         -51.044458842044
+         -10.346665671586         -51.044458842044         459.999612895427
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.98   1.99  0.38  1.75  1.26  1.61
+    2 F    9     9.80   1.98  0.42  2.48  1.56  3.35
+    3 H    1     0.54   0.46  0.08
+    4 H    1     0.76   0.50  0.25
+    5 H    1     0.75   0.51  0.23
+    6 Cl  17    17.18   2.00  1.96  5.91  1.10  3.07  0.86  2.27
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.352629      0.000000      6.871806
+     1   0 1 0     -2.563936      0.000000     23.658222
+     1   0 0 1     -1.621078      0.000000     20.274117
+
+     2   2 0 0    -19.371754      0.000000     14.419649
+     2   1 1 0      0.683884      0.000000    -21.507571
+     2   1 0 1     -0.799811      0.000000      9.882160
+     2   0 2 0    -36.913061      0.000000    227.658248
+     2   0 1 1     -4.955652      0.000000     37.056789
+     2   0 0 2    -21.755271      0.000000     40.395411
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.477786   1.021553  -0.725602   -0.003174   0.027079   0.045941
+   2 F      -0.011006   4.413063   1.563704   -0.005172  -0.075876  -0.049996
+   3 H       0.254754   2.127113   0.576628   -0.016449  -0.093202  -0.021031
+   4 H       0.503641   0.986932  -2.347823    0.001007  -0.017179   0.074323
+   5 H      -2.270123   0.779051  -0.260023    0.091381  -0.017256   0.023955
+   6 Cl      0.667606  -1.534221   0.740330   -0.067592   0.176434  -0.073192
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     2
+ neb: final energy  -595.52685376481497     
+ neb: running bead                     3
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.59988290    1.01581575   -1.16341578     2.000
+     2    0.48087040    4.75902638    2.77268102     1.720
+     3   -0.16656225    2.64864420   -0.09782488     1.300
+     4    0.81900415    0.93729451   -2.55184156     1.300
+     5   -2.29118534    0.70041460   -0.15560902     1.300
+     6    0.77291635   -1.83551441    1.22722889     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     22,     0 )       0
+    2 (     28,     0 )       0
+    3 (      8,     0 )       0
+    4 (     12,     0 )       0
+    5 (     13,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      109
+ molecular surface =    105.727 angstrom**2
+ molecular volume  =     65.218 angstrom**3
+ G(cav/disp)       =      1.389 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     538.5s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     538.5s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5890150836  8.18D-05  2.01D-05    538.5
+                 2     -595.5890150867  1.24D-06  7.13D-07    538.7
+                 3     -595.5890150847  2.15D-07  1.70D-07    538.9
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5890150847
+ (electrostatic) solvation energy =       595.5890150847 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.589015084667
+      One-electron energy =  -1010.091952557111
+      Two-electron energy =    322.974378684952
+ Nuclear repulsion energy =     84.646306072760
+             COSMO energy =      6.882252714731
+
+        Time for solution =      0.4s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0592
+    2  -25.8082
+    3  -11.2332
+    4  -10.4506
+    5   -7.9141
+    6   -7.9116
+    7   -7.9114
+    8   -1.2349
+    9   -1.0662
+   10   -0.9320
+   11   -0.6829
+   12   -0.5597
+   13   -0.4458
+   14   -0.4261
+   15   -0.4169
+   16   -0.3454
+   17   -0.3449
+   18   -0.3284
+   19    0.1222
+   20    0.2545
+   21    0.3813
+   22    0.4257
+   23    0.7299
+   24    0.8096
+   25    0.8404
+   26    0.8793
+   27    0.9270
+   28    1.0488
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.234917D+00
+              MO Center=  2.5D-01,  2.5D+00,  1.5D+00, r^2= 3.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.828502  2 F  s                 10     -0.253186  2 F  s          
+    11      0.229356  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.066221D+00
+              MO Center=  1.6D-01, -4.3D-01,  2.6D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.472524  6 Cl s                 34      0.396998  6 Cl s          
+    26     -0.379582  6 Cl s                  6      0.358603  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.319836D-01
+              MO Center= -6.1D-02,  1.4D-01, -1.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.540654  1 C  s                 34     -0.366191  6 Cl s          
+    30     -0.330569  6 Cl s                 26      0.275124  6 Cl s          
+     2      0.182594  1 C  s                  1     -0.176139  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.828614D-01
+              MO Center= -2.6D-01,  4.7D-01, -6.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.309202  1 C  px                 7      0.277634  1 C  px         
+     5     -0.254500  1 C  pz                21      0.235271  4 H  s          
+     9     -0.230996  1 C  pz                23     -0.203508  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.596880D-01
+              MO Center= -2.1D-01,  5.5D-01, -2.9D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.316227  1 C  py                 8      0.273594  1 C  py         
+    19      0.236987  3 H  s                 20      0.178415  3 H  s          
+     5      0.172594  1 C  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-4.458082D-01
+              MO Center=  2.3D-01, -6.6D-01,  3.7D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.465887  6 Cl py                36      0.416330  6 Cl py         
+    28     -0.220166  6 Cl py                33     -0.207370  6 Cl pz         
+    37     -0.176745  6 Cl pz                 9      0.163335  1 C  pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.261104D-01
+              MO Center=  4.0D-01, -9.3D-01,  6.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.394755  6 Cl pz                31      0.389592  6 Cl px         
+    37     -0.370638  6 Cl pz                35      0.368319  6 Cl px         
+    29      0.184109  6 Cl pz                32     -0.184024  6 Cl py         
+    27     -0.181776  6 Cl px                36     -0.174983  6 Cl py         
+
+ Vector   15  Occ=2.000000D+00  E=-4.169303D-01
+              MO Center=  3.1D-01, -7.1D-01,  5.3D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.415041  6 Cl px                35      0.392135  6 Cl px         
+    33      0.306867  6 Cl pz                37      0.285724  6 Cl pz         
+    32      0.203897  6 Cl py                27     -0.193510  6 Cl px         
+    36      0.194137  6 Cl py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.454488D-01
+              MO Center=  2.5D-01,  2.5D+00,  1.5D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.618792  2 F  px                12      0.490084  2 F  px         
+    18     -0.169211  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.449357D-01
+              MO Center=  2.6D-01,  2.5D+00,  1.5D+00, r^2= 4.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.534587  2 F  py                13      0.423050  2 F  py         
+    18     -0.326610  2 F  pz                14     -0.259316  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.283650D-01
+              MO Center=  2.1D-01,  2.3D+00,  1.3D+00, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.487401  2 F  pz                14      0.394131  2 F  pz         
+    17      0.327760  2 F  py                20     -0.322823  3 H  s          
+     6      0.283480  1 C  s                 13      0.266327  2 F  py         
+     8      0.209067  1 C  py         
+
+ Vector   19  Occ=0.000000D+00  E= 1.221984D-01
+              MO Center= -1.5D-01,  1.9D-01, -3.1D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.563086  1 C  pz                 8     -0.510090  1 C  py         
+    36     -0.449926  6 Cl py                 7      0.408273  1 C  px         
+    37      0.363379  6 Cl pz                 6      0.318938  1 C  s          
+    34     -0.313048  6 Cl s                  4     -0.240389  1 C  py         
+     5      0.235852  1 C  pz                32     -0.219743  6 Cl py         
+
+ Vector   20  Occ=0.000000D+00  E= 2.544991D-01
+              MO Center= -4.2D-01,  3.9D-01, -6.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.739979  1 C  s                 24     -1.187786  5 H  s          
+    22     -1.119276  4 H  s                  8     -0.330915  1 C  py         
+     9     -0.170254  1 C  pz                 7     -0.153353  1 C  px         
+
+ Vector   21  Occ=0.000000D+00  E= 3.812612D-01
+              MO Center= -3.7D-01,  3.6D-01, -8.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      2.009693  4 H  s                 24     -1.934119  5 H  s          
+     7     -1.489665  1 C  px                 9      1.171669  1 C  pz         
+     3     -0.250509  1 C  px                 5      0.182822  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 4.257434D-01
+              MO Center= -1.1D-01,  1.3D+00, -1.1D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.047257  3 H  s                  6     -1.463696  1 C  s          
+     8     -0.952951  1 C  py                 9     -0.641790  1 C  pz         
+     7     -0.270599  1 C  px                15     -0.225757  2 F  s          
+    18      0.225196  2 F  pz                30     -0.224800  6 Cl s          
+     4     -0.218734  1 C  py                34      0.176683  6 Cl s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.299248D-01
+              MO Center=  5.6D-01, -1.2D+00,  8.0D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.662731  6 Cl s                 34     -1.599653  6 Cl s          
+    32     -0.391198  6 Cl py                26     -0.382649  6 Cl s          
+    36      0.306597  6 Cl py                20      0.278048  3 H  s          
+    33      0.246031  6 Cl pz                31      0.209264  6 Cl px         
+     6     -0.207257  1 C  s                 37     -0.190484  6 Cl pz         
+
+ Vector   24  Occ=0.000000D+00  E= 8.095670D-01
+              MO Center=  2.5D-01, -6.1D-01,  3.9D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.762412  6 Cl pz                37     -0.697374  6 Cl pz         
+    32      0.643313  6 Cl py                36     -0.573441  6 Cl py         
+    31      0.424816  6 Cl px                35     -0.379009  6 Cl px         
+    19      0.248366  3 H  s                  5      0.232868  1 C  pz         
+     9     -0.228282  1 C  pz                 4      0.221767  1 C  py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.403509D-01
+              MO Center=  4.2D-01, -9.6D-01,  6.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.007972  6 Cl px                35     -0.980615  6 Cl px         
+    37      0.704181  6 Cl pz                33     -0.687905  6 Cl pz         
+    24     -0.331147  5 H  s                 27     -0.287684  6 Cl px         
+    22      0.202583  4 H  s                 29      0.196310  6 Cl pz         
+    36     -0.195380  6 Cl py                32      0.169768  6 Cl py         
+
+ Vector   26  Occ=0.000000D+00  E= 8.793494D-01
+              MO Center=  1.2D-01, -3.4D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.170849  6 Cl py                34      0.998564  6 Cl s          
+    32     -0.885242  6 Cl py                 9     -0.701114  1 C  pz         
+    30     -0.703097  6 Cl s                 35     -0.519441  6 Cl px         
+     8      0.503278  1 C  py                37     -0.451361  6 Cl pz         
+     5      0.431264  1 C  pz                31      0.383737  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.270162D-01
+              MO Center= -2.0D-01, -4.4D-02, -3.9D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.069111  1 C  py                37     -0.753298  6 Cl pz         
+    34      0.707811  6 Cl s                  4     -0.552247  1 C  py         
+    33      0.522445  6 Cl pz                35     -0.519308  6 Cl px         
+    30     -0.506369  6 Cl s                 19     -0.455741  3 H  s          
+     7      0.417069  1 C  px                22     -0.368089  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.048813D+00
+              MO Center= -3.3D-01,  4.9D-01, -5.5D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.753972  1 C  py                 4     -0.685019  1 C  py         
+     7     -0.592582  1 C  px                 3      0.530115  1 C  px         
+     6      0.519732  1 C  s                  5      0.452207  1 C  pz         
+    32      0.415815  6 Cl py                36     -0.372361  6 Cl py         
+    30      0.310220  6 Cl s                 33     -0.305960  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   0.39590253 y =   0.61947083 z =   1.14222702
+
+ moments of inertia (a.u.)
+ ------------------
+         674.003646393803          31.653638331763         -33.946150007227
+          31.653638331763         156.332614856686        -106.138651103482
+         -33.946150007227        -106.138651103482         567.236780180119
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.73   1.99  0.39  1.50  1.19  1.66
+    2 F    9     9.85   1.98  0.42  2.47  1.58  3.40
+    3 H    1     0.69   0.45  0.24
+    4 H    1     0.64   0.46  0.18
+    5 H    1     0.62   0.45  0.17
+    6 Cl  17    17.47   2.00  1.96  5.91  1.09  2.96  0.92  2.64
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -1.073856      0.000000     12.229371
+     1   0 1 0     -2.578964      0.000000     22.008740
+     1   0 0 1     -3.501874      0.000000     36.031250
+
+     2   2 0 0    -19.449490      0.000000     20.344120
+     2   1 1 0     -1.570100      0.000000     -8.456129
+     2   1 0 1     -2.660357      0.000000     30.595305
+     2   0 2 0    -41.110254      0.000000    275.685620
+     2   0 1 1    -11.171959      0.000000     70.612404
+     2   0 0 2    -26.671199      0.000000    109.460280
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.599883   1.015816  -1.163416   -0.031312  -0.014118  -0.072355
+   2 F       0.480870   4.759026   2.772681    0.001805   0.001471   0.007940
+   3 H      -0.166562   2.648644  -0.097825   -0.025148  -0.023439  -0.028539
+   4 H       0.819004   0.937295  -2.551842    0.020926   0.020960   0.041912
+   5 H      -2.291185   0.700415  -0.155609    0.046686   0.017705   0.051403
+   6 Cl      0.772916  -1.835514   1.227229   -0.012957  -0.002579  -0.000362
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     3
+ neb: final energy  -595.58901508466727     
+ neb: running bead                     4
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.58782497    1.00061021   -1.09738253     2.000
+     2    1.08464130    6.07369609    3.34419877     1.720
+     3   -0.26407990    2.74895209    0.09214398     1.300
+     4    0.76632326    0.96269959   -2.66807602     1.300
+     5   -2.63781272    0.67837957   -0.76620176     1.300
+     6    0.98442637   -2.63488695    1.48922141     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     23,     0 )       0
+    2 (     31,     0 )       0
+    3 (     15,     0 )       0
+    4 (     12,     0 )       0
+    5 (     16,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      125
+ molecular surface =    117.144 angstrom**2
+ molecular volume  =     71.461 angstrom**3
+ G(cav/disp)       =      1.446 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     539.2s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     539.2s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5803024298  8.16D-05  3.17D-05    539.3
+                 2     -595.5803024311  1.40D-06  7.88D-07    539.5
+                 3     -595.5803024421  2.26D-07  1.47D-07    539.6
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5803024421
+ (electrostatic) solvation energy =       595.5803024421 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.580302442119
+      One-electron energy =   -978.587048100319
+      Two-electron energy =    307.373347445203
+ Nuclear repulsion energy =     69.301807192834
+             COSMO energy =      6.331591020163
+
+        Time for solution =      0.4s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0509
+    2  -25.7713
+    3  -11.3147
+    4  -10.4387
+    5   -7.9019
+    6   -7.9004
+    7   -7.9003
+    8   -1.2085
+    9   -1.0162
+   10   -0.9564
+   11   -0.6695
+   12   -0.5885
+   13   -0.4220
+   14   -0.4159
+   15   -0.4151
+   16   -0.3188
+   17   -0.3187
+   18   -0.3125
+   19    0.0383
+   20    0.2503
+   21    0.3099
+   22    0.3384
+   23    0.7149
+   24    0.7936
+   25    0.8142
+   26    0.8761
+   27    0.9351
+   28    0.9992
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.208457D+00
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.840039  2 F  s                 10     -0.254252  2 F  s          
+    11      0.226370  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.016224D+00
+              MO Center=  3.0D-01, -8.7D-01,  4.3D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.498615  6 Cl s                 34      0.452369  6 Cl s          
+    26     -0.402994  6 Cl s                  6      0.309210  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.563927D-01
+              MO Center= -1.3D-01,  1.5D-01, -2.4D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.548222  1 C  s                 34     -0.299574  6 Cl s          
+    30     -0.286857  6 Cl s                 26      0.240136  6 Cl s          
+     2      0.202985  1 C  s                  1     -0.184342  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.694778D-01
+              MO Center= -3.2D-01,  5.0D-01, -7.4D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.346117  1 C  px                 7      0.283097  1 C  px         
+    21      0.238732  4 H  s                  5     -0.231172  1 C  pz         
+    23     -0.203420  5 H  s                  9     -0.187698  1 C  pz         
+
+ Vector   12  Occ=2.000000D+00  E=-5.884647D-01
+              MO Center= -3.4D-01,  7.2D-01, -4.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.295044  1 C  py                19      0.253461  3 H  s          
+     8      0.243182  1 C  py                 5      0.240688  1 C  pz         
+    20      0.199896  3 H  s                  9      0.193976  1 C  pz         
+     3      0.164022  1 C  px                23     -0.150679  5 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-4.219681D-01
+              MO Center=  3.9D-01, -1.1D+00,  5.7D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.442033  6 Cl py                36      0.428876  6 Cl py         
+    33     -0.217715  6 Cl pz                28     -0.210280  6 Cl py         
+    37     -0.211184  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.158776D-01
+              MO Center=  5.2D-01, -1.4D+00,  7.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.477833  6 Cl px                35      0.456436  6 Cl px         
+    33     -0.330084  6 Cl pz                37     -0.315036  6 Cl pz         
+    27     -0.223874  6 Cl px                29      0.154653  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.150740D-01
+              MO Center=  5.1D-01, -1.4D+00,  7.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.397227  6 Cl pz                37      0.379742  6 Cl pz         
+    32      0.303514  6 Cl py                31      0.292153  6 Cl px         
+    36      0.288321  6 Cl py                35      0.279358  6 Cl px         
+    29     -0.186319  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.187851D-01
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 4.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.618799  2 F  px                12      0.483497  2 F  px         
+    18     -0.150479  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.187172D-01
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.461133  2 F  py                18     -0.456419  2 F  pz         
+    13      0.360338  2 F  py                14     -0.356610  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.125105D-01
+              MO Center=  5.6D-01,  3.2D+00,  1.7D+00, r^2= 6.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.432100  2 F  py                18      0.429181  2 F  pz         
+    13      0.335645  2 F  py                14      0.333214  2 F  pz         
+    20     -0.238773  3 H  s                 16      0.192296  2 F  px         
+     6      0.175926  1 C  s          
+
+ Vector   19  Occ=0.000000D+00  E= 3.826294D-02
+              MO Center= -1.2D-01,  1.2D-01, -2.8D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.496496  1 C  py                 9     -0.416970  1 C  pz         
+     6     -0.324037  1 C  s                 36      0.305180  6 Cl py         
+     4      0.284922  1 C  py                 7     -0.269995  1 C  px         
+     5     -0.237542  1 C  pz                32      0.211057  6 Cl py         
+    37     -0.210006  6 Cl pz                 3     -0.153516  1 C  px         
+
+ Vector   20  Occ=0.000000D+00  E= 2.502916D-01
+              MO Center= -5.5D-01,  4.6D-01, -8.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.729537  1 C  s                 24     -1.212282  5 H  s          
+    22     -1.122453  4 H  s                  9     -0.393843  1 C  pz         
+     7     -0.275967  1 C  px                20     -0.201943  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.099408D-01
+              MO Center= -1.7D-01,  1.3D+00, -1.7D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.768955  3 H  s                  6     -0.946462  1 C  s          
+     8     -0.876434  1 C  py                 9     -0.534414  1 C  pz         
+     7     -0.375001  1 C  px                24     -0.296673  5 H  s          
+     4     -0.236139  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 3.384060D-01
+              MO Center= -4.3D-01,  4.4D-01, -1.0D+00, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.686493  4 H  s                 24     -1.526297  5 H  s          
+     7     -1.305247  1 C  px                 9      0.867270  1 C  pz         
+    20     -0.276430  3 H  s                  3     -0.274066  1 C  px         
+     5      0.179741  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.148592D-01
+              MO Center=  5.7D-01, -1.6D+00,  8.5D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.755515  6 Cl s                 34     -1.641851  6 Cl s          
+    26     -0.412285  6 Cl s                 32     -0.251554  6 Cl py         
+    36      0.218113  6 Cl py                 4     -0.169934  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 7.936462D-01
+              MO Center=  2.2D-01, -7.4D-01,  3.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.755130  6 Cl pz                37     -0.680578  6 Cl pz         
+    32      0.521206  6 Cl py                36     -0.461692  6 Cl py         
+     9     -0.405953  1 C  pz                31      0.372388  6 Cl px         
+     5      0.338710  1 C  pz                35     -0.335661  6 Cl px         
+     8     -0.319597  1 C  py                19      0.280016  3 H  s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.141985D-01
+              MO Center=  4.4D-01, -1.1D+00,  6.3D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.003394  6 Cl px                35     -0.921306  6 Cl px         
+    33     -0.567530  6 Cl pz                37      0.526914  6 Cl pz         
+     7     -0.476269  1 C  px                27     -0.291068  6 Cl px         
+     9      0.287346  1 C  pz                21      0.208471  4 H  s          
+    24     -0.195078  5 H  s                  3      0.189832  1 C  px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.760582D-01
+              MO Center=  1.9D-01, -7.4D-01,  2.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -1.076505  6 Cl py                32      1.017363  6 Cl py         
+     9      0.468999  1 C  pz                34     -0.402521  6 Cl s          
+    21      0.378767  4 H  s                 23      0.351576  5 H  s          
+    30      0.340874  6 Cl s                 28     -0.288043  6 Cl py         
+    35      0.265668  6 Cl px                 5     -0.249482  1 C  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.350699D-01
+              MO Center=  2.8D-02, -4.0D-01, -7.7D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -0.745055  6 Cl pz                 8      0.714267  1 C  py         
+    33      0.692289  6 Cl pz                 9      0.528025  1 C  pz         
+    35     -0.503873  6 Cl px                 5     -0.472675  1 C  pz         
+    31      0.465268  6 Cl px                 7      0.442016  1 C  px         
+    19     -0.408468  3 H  s                  3     -0.358032  1 C  px         
+
+ Vector   28  Occ=0.000000D+00  E= 9.991571D-01
+              MO Center= -2.4D-01,  5.2D-01, -5.4D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.938166  1 C  py                 4     -0.785187  1 C  py         
+     9     -0.653043  1 C  pz                 5      0.557479  1 C  pz         
+     7      0.434160  1 C  px                21     -0.336453  4 H  s          
+    32      0.329398  6 Cl py                 6      0.321416  1 C  s          
+    19     -0.298793  3 H  s                 24      0.255633  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.66421287 y =   0.57519684 z =   1.43604679
+
+ moments of inertia (a.u.)
+ ------------------
+        1111.801057233204           0.754598240287         -62.063844945880
+           0.754598240287         207.598342364400        -175.652630596289
+         -62.063844945880        -175.652630596289         979.447922851134
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.41   1.99  0.41  1.39  1.16  1.46
+    2 F    9     9.95   1.98  0.41  2.48  1.60  3.47
+    3 H    1     0.71   0.44  0.27
+    4 H    1     0.65   0.44  0.20
+    5 H    1     0.65   0.44  0.21
+    6 Cl  17    17.65   2.00  1.96  5.91  1.08  2.92  0.95  2.83
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -2.123250      0.000000     20.834501
+     1   0 1 0     -3.278405      0.000000     20.263879
+     1   0 0 1     -4.896949      0.000000     45.488124
+
+     2   2 0 0    -20.169053      0.000000     36.750915
+     2   1 1 0     -5.266364      0.000000      9.887803
+     2   1 0 1     -4.547379      0.000000     61.390363
+     2   0 2 0    -58.241876      0.000000    464.983806
+     2   0 1 1    -17.987995      0.000000    106.674667
+     2   0 0 2    -30.600265      0.000000    153.294931
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.587825   1.000610  -1.097383    0.001209  -0.049022  -0.050240
+   2 F       1.084641   6.073696   3.344199    0.004806   0.010247   0.011216
+   3 H      -0.264080   2.748952   0.092144   -0.017184   0.028742  -0.001690
+   4 H       0.766323   0.962700  -2.668076    0.024593   0.023370  -0.008009
+   5 H      -2.637813   0.678380  -0.766202   -0.026403   0.022258   0.025947
+   6 Cl      0.984426  -2.634887   1.489221    0.012979  -0.035595   0.022775
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     4
+ neb: final energy  -595.58030244211943     
+ neb: running bead                     5
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.55464472    0.95397103   -1.05413219     2.000
+     2    1.04986750    7.51457604    3.51297378     1.720
+     3   -0.03580325    2.94214226    0.39236749     1.300
+     4    0.75067262    0.97635355   -2.68116808     1.300
+     5   -2.67296484    0.37587678   -1.90761325     1.300
+     6    1.01048974   -3.08531108    1.48470234     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     21,     0 )       0
+    2 (     32,     0 )       0
+    3 (     17,     0 )       0
+    4 (     14,     0 )       0
+    5 (     17,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      129
+ molecular surface =    127.919 angstrom**2
+ molecular volume  =     77.184 angstrom**3
+ G(cav/disp)       =      1.500 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     539.8s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     539.8s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5177615696  8.18D-05  2.63D-05    539.9
+                 2     -595.5177615703  4.76D-06  3.43D-06    540.1
+                 3     -595.5177615728  1.30D-06  1.01D-06    540.2
+                 4     -595.5177615777  3.69D-07  2.84D-07    540.3
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5177615777
+ (electrostatic) solvation energy =       595.5177615777 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.517761577741
+      One-electron energy =   -962.793182448629
+      Two-electron energy =    299.654511298106
+ Nuclear repulsion energy =     61.673111330453
+             COSMO energy =      5.947798242328
+
+        Time for solution =      0.5s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0450
+    2  -25.7521
+    3  -11.3533
+    4  -10.4325
+    5   -7.8956
+    6   -7.8943
+    7   -7.8943
+    8   -1.1972
+    9   -1.0011
+   10   -0.9377
+   11   -0.6006
+   12   -0.5867
+   13   -0.4125
+   14   -0.4111
+   15   -0.4106
+   16   -0.3064
+   17   -0.3064
+   18   -0.3047
+   19    0.0098
+   20    0.1936
+   21    0.2672
+   22    0.2963
+   23    0.7116
+   24    0.8002
+   25    0.8176
+   26    0.8849
+   27    0.9338
+   28    1.0043
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.197234D+00
+              MO Center=  5.6D-01,  4.0D+00,  1.9D+00, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.842719  2 F  s                 10     -0.254355  2 F  s          
+    11      0.224789  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.001054D+00
+              MO Center=  4.5D-01, -1.4D+00,  6.2D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.543820  6 Cl s                 34      0.508023  6 Cl s          
+    26     -0.442656  6 Cl s                  6      0.200183  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.376622D-01
+              MO Center= -1.6D-01,  3.4D-01, -6.0D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.606301  1 C  s                  2      0.216689  1 C  s          
+     1     -0.199341  1 C  s                 34     -0.195783  6 Cl s          
+    30     -0.184189  6 Cl s                 21      0.160888  4 H  s          
+    26      0.155296  6 Cl s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.005861D-01
+              MO Center= -5.2D-01,  4.1D-01, -7.8D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.389787  1 C  px                 7      0.324481  1 C  px         
+    23     -0.226034  5 H  s                 21      0.198649  4 H  s          
+    24     -0.193555  5 H  s                 22      0.151785  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.867128D-01
+              MO Center= -1.8D-01,  8.3D-01, -3.5D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.328322  1 C  pz                 9      0.288819  1 C  pz         
+    19      0.229143  3 H  s                  4      0.217868  1 C  py         
+    20      0.215474  3 H  s                  8      0.206966  1 C  py         
+
+ Vector   13  Occ=2.000000D+00  E=-4.124517D-01
+              MO Center=  4.3D-01, -1.4D+00,  6.3D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.423699  6 Cl pz                37      0.415862  6 Cl pz         
+    32     -0.298565  6 Cl py                36     -0.299512  6 Cl py         
+    29     -0.200686  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.110540D-01
+              MO Center=  5.3D-01, -1.6D+00,  7.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.560999  6 Cl px                35      0.541146  6 Cl px         
+    27     -0.263486  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-4.106492D-01
+              MO Center=  5.2D-01, -1.6D+00,  7.5D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.422716  6 Cl py                36      0.411263  6 Cl py         
+    33      0.369787  6 Cl pz                37      0.353256  6 Cl pz         
+    28     -0.199471  6 Cl py                29     -0.172863  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.064381D-01
+              MO Center=  5.6D-01,  4.0D+00,  1.9D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.596884  2 F  px                12      0.462364  2 F  px         
+    17     -0.221877  2 F  py                13     -0.171921  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.064217D-01
+              MO Center=  5.6D-01,  4.0D+00,  1.9D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.532945  2 F  pz                14      0.412822  2 F  pz         
+    17     -0.294161  2 F  py                16     -0.231840  2 F  px         
+    13     -0.227926  2 F  py                12     -0.179610  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.047376D-01
+              MO Center=  5.5D-01,  4.0D+00,  1.8D+00, r^2= 5.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.535755  2 F  py                13      0.413523  2 F  py         
+    18      0.347538  2 F  pz                14      0.268156  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 9.848998D-03
+              MO Center= -1.4D-01,  8.2D-02, -2.6D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.491237  1 C  py                 6     -0.415998  1 C  s          
+     9     -0.350693  1 C  pz                 4      0.304416  1 C  py         
+    36      0.266673  6 Cl py                 5     -0.220664  1 C  pz         
+    32      0.204569  6 Cl py                 7     -0.169367  1 C  px         
+    37     -0.164010  6 Cl pz         
+
+ Vector   20  Occ=0.000000D+00  E= 1.936089D-01
+              MO Center= -4.5D-01,  1.0D+00, -2.8D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.228618  1 C  s                 20     -1.063208  3 H  s          
+    24     -0.771713  5 H  s                  8      0.480418  1 C  py         
+     7     -0.280064  1 C  px                22     -0.231103  4 H  s          
+     4      0.182995  1 C  py         
+
+ Vector   21  Occ=0.000000D+00  E= 2.672144D-01
+              MO Center= -8.7D-01,  6.1D-01, -6.2D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.347263  5 H  s                 20     -0.894412  3 H  s          
+     7      0.748691  1 C  px                 9      0.623386  1 C  pz         
+     8      0.578786  1 C  py                 6     -0.397491  1 C  s          
+     3      0.230599  1 C  px                 5      0.188746  1 C  pz         
+     4      0.183133  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 2.962817D-01
+              MO Center=  3.4D-01,  5.1D-01, -1.4D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.904129  4 H  s                  6     -1.068749  1 C  s          
+     9      0.820039  1 C  pz                 7     -0.789029  1 C  px         
+     3     -0.202514  1 C  px                 5      0.202040  1 C  pz         
+    24     -0.200300  5 H  s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.116312D-01
+              MO Center=  5.8D-01, -1.7D+00,  8.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.767633  6 Cl s                 34     -1.641767  6 Cl s          
+    26     -0.417707  6 Cl s                 32     -0.197875  6 Cl py         
+     4     -0.183455  1 C  py                36      0.183647  6 Cl py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.001663D-01
+              MO Center=  2.7D-01, -1.0D+00,  4.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.801259  6 Cl px                35     -0.726609  6 Cl px         
+    33     -0.649229  6 Cl pz                37      0.590223  6 Cl pz         
+     7     -0.458449  1 C  px                 9      0.406069  1 C  pz         
+     3      0.330385  1 C  px                21      0.318470  4 H  s          
+     5     -0.275232  1 C  pz                27     -0.233447  6 Cl px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.175695D-01
+              MO Center=  4.6D-01, -1.4D+00,  6.5D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.725005  6 Cl pz                37     -0.674911  6 Cl pz         
+    32      0.665879  6 Cl py                31      0.635678  6 Cl px         
+    36     -0.616763  6 Cl py                35     -0.591786  6 Cl px         
+     9     -0.224451  1 C  pz                29     -0.209971  6 Cl pz         
+    28     -0.192927  6 Cl py                27     -0.184088  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.848911D-01
+              MO Center=  4.0D-01, -1.3D+00,  5.6D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.965459  6 Cl py                36     -0.940378  6 Cl py         
+    33     -0.528378  6 Cl pz                37      0.511108  6 Cl pz         
+    31     -0.390471  6 Cl px                35      0.381155  6 Cl px         
+    28     -0.276945  6 Cl py                30      0.238661  6 Cl s          
+    34     -0.238959  6 Cl s                  4     -0.210930  1 C  py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.338334D-01
+              MO Center= -1.4D-01, -1.3D-01, -2.5D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.870052  1 C  px                 9     -0.845779  1 C  pz         
+    35     -0.552236  6 Cl px                 5      0.533254  1 C  pz         
+     3     -0.524207  1 C  px                31      0.514175  6 Cl px         
+    37      0.465865  6 Cl pz                21     -0.458145  4 H  s          
+    33     -0.448845  6 Cl pz                 6      0.243932  1 C  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.004342D+00
+              MO Center= -3.7D-01,  7.3D-01, -6.6D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.736637  1 C  pz                 4      0.630129  1 C  py         
+     7      0.611625  1 C  px                 8     -0.614612  1 C  py         
+     3     -0.516139  1 C  px                 5     -0.509793  1 C  pz         
+    34     -0.494790  6 Cl s                 23      0.416029  5 H  s          
+    30      0.375861  6 Cl s                 19      0.313303  3 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.67621137 y =   0.73416781 z =   1.47527624
+
+ moments of inertia (a.u.)
+ ------------------
+        1575.042941622308           0.117343788032         -63.819299150328
+           0.117343788032         222.351314506904        -252.356545518596
+         -63.819299150328        -252.356545518596        1425.814388159267
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.34   1.99  0.40  1.28  1.21  1.47
+    2 F    9     9.99   1.98  0.41  2.48  1.61  3.51
+    3 H    1     0.66   0.33  0.33
+    4 H    1     0.66   0.45  0.21
+    5 H    1     0.65   0.37  0.28
+    6 Cl  17    17.70   2.00  1.96  5.91  1.08  2.91  0.95  2.88
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -2.169361      0.000000     21.341169
+     1   0 1 0     -4.359884      0.000000     25.199095
+     1   0 0 1     -5.443601      0.000000     46.335497
+
+     2   2 0 0    -20.576292      0.000000     36.833835
+     2   1 1 0     -5.811046      0.000000     14.451493
+     2   1 0 1     -3.597272      0.000000     65.278382
+     2   0 2 0    -80.045144      0.000000    685.256249
+     2   0 1 1    -23.703126      0.000000    151.499448
+     2   0 0 2    -31.594227      0.000000    166.191432
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.554645   0.953971  -1.054132    0.025192  -0.057265   0.011116
+   2 F       1.049868   7.514576   3.512974    0.001193   0.005495   0.003898
+   3 H      -0.035803   2.942142   0.392367    0.024883   0.081432   0.036062
+   4 H       0.750673   0.976354  -2.681168    0.000647   0.016502  -0.023765
+   5 H      -2.672965   0.375877  -1.907613   -0.065811  -0.010751  -0.049642
+   6 Cl      1.010490  -3.085311   1.484702    0.013895  -0.035413   0.022331
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     5
+ neb: final energy  -595.51776157774134     
+ neb: running bead                     6
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.64587840    0.91595134   -1.17825540     2.000
+     2    1.59723563    8.65345361    4.16015046     1.720
+     3    0.20435183    3.34963750    0.59443716     1.300
+     4    0.77032758    1.00027134   -2.71700007     1.300
+     5   -3.02392438   -0.03441320   -2.31621553     1.300
+     6    1.54494437   -4.07382451    1.75396905     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     22,     0 )       0
+    4 (     12,     0 )       0
+    5 (     20,     0 )       0
+    6 (     30,     0 )       0
+ number of -cosmo- surface points =      142
+ molecular surface =    142.337 angstrom**2
+ molecular volume  =     85.654 angstrom**3
+ G(cav/disp)       =      1.572 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     540.6s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     540.6s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.3738693672  8.19D-05  2.97D-05    540.6
+                 2     -595.3738693682  3.75D-06  1.68D-06    540.8
+                 3     -595.3738693698  5.68D-07  2.90D-07    540.9
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.3738693698
+ (electrostatic) solvation energy =       595.3738693698 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.373869369777
+      One-electron energy =   -943.150855133369
+      Two-electron energy =    290.300263091657
+ Nuclear repulsion energy =     51.541540344214
+             COSMO energy =      5.935182327721
+
+        Time for solution =      0.4s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9929
+    2  -25.7450
+    3  -11.3986
+    4  -10.3816
+    5   -7.8446
+    6   -7.8443
+    7   -7.8442
+    8   -1.1927
+    9   -0.9561
+   10   -0.9291
+   11   -0.5823
+   12   -0.5338
+   13   -0.3768
+   14   -0.3752
+   15   -0.3734
+   16   -0.3016
+   17   -0.3016
+   18   -0.3013
+   19   -0.0292
+   20    0.0699
+   21    0.1776
+   22    0.2825
+   23    0.7115
+   24    0.8252
+   25    0.8366
+   26    0.8564
+   27    0.9056
+   28    0.9927
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.192688D+00
+              MO Center=  8.5D-01,  4.6D+00,  2.2D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843329  2 F  s                 10     -0.254356  2 F  s          
+    11      0.224311  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.561252D-01
+              MO Center=  7.7D-01, -2.0D+00,  8.4D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.546481  6 Cl s                 34      0.545280  6 Cl s          
+    26     -0.454908  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.290979D-01
+              MO Center= -1.3D-01,  3.9D-01, -8.0D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.619668  1 C  s                  2      0.229657  1 C  s          
+     1     -0.204580  1 C  s                 21      0.191388  4 H  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.823449D-01
+              MO Center= -5.8D-01,  3.9D-01, -8.0D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.360083  1 C  px                 7      0.312572  1 C  px         
+     6     -0.234390  1 C  s                 21      0.218261  4 H  s          
+    24     -0.193510  5 H  s                  5     -0.183607  1 C  pz         
+    22      0.172836  4 H  s                 23     -0.168364  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.337637D-01
+              MO Center= -2.9D-01,  8.3D-01, -3.8D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.304584  1 C  pz                 5      0.287966  1 C  pz         
+     8      0.244124  1 C  py                20      0.245222  3 H  s          
+     4      0.210422  1 C  py                19      0.187673  3 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-3.768174D-01
+              MO Center=  8.2D-01, -2.2D+00,  9.3D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.511312  6 Cl px                31      0.495700  6 Cl px         
+    27     -0.236033  6 Cl px                36      0.200146  6 Cl py         
+    32      0.192304  6 Cl py                37     -0.176484  6 Cl pz         
+    33     -0.170028  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-3.752317D-01
+              MO Center=  8.1D-01, -2.1D+00,  9.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.546214  6 Cl pz                33      0.528988  6 Cl pz         
+    29     -0.252001  6 Cl pz                35      0.159944  6 Cl px         
+    31      0.153296  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.733909D-01
+              MO Center=  7.8D-01, -2.1D+00,  8.8D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.528432  6 Cl py                32      0.506354  6 Cl py         
+    28     -0.241900  6 Cl py                35     -0.210060  6 Cl px         
+    31     -0.200849  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.016179D-01
+              MO Center=  8.5D-01,  4.6D+00,  2.2D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.498284  2 F  px                12      0.384892  2 F  px         
+    17     -0.312774  2 F  py                18      0.281447  2 F  pz         
+    13     -0.241603  2 F  py                14      0.217398  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.016162D-01
+              MO Center=  8.5D-01,  4.6D+00,  2.2D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.472686  2 F  pz                16     -0.397951  2 F  px         
+    14      0.365120  2 F  pz                12     -0.307394  2 F  px         
+    17     -0.208636  2 F  py                13     -0.161162  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.013194D-01
+              MO Center=  8.4D-01,  4.6D+00,  2.2D+00, r^2= 4.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.532741  2 F  py                13      0.411282  2 F  py         
+    18      0.350161  2 F  pz                14      0.270323  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-2.922571D-02
+              MO Center= -2.9D-01,  4.2D-01, -4.1D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8     -0.412256  1 C  py                 6      0.407949  1 C  s          
+     9      0.338369  1 C  pz                20     -0.306721  3 H  s          
+     4     -0.268029  1 C  py                24     -0.234637  5 H  s          
+     5      0.230996  1 C  pz                 7      0.152139  1 C  px         
+
+ Vector   20  Occ=0.000000D+00  E= 6.988593D-02
+              MO Center= -3.8D-01,  1.0D+00, -3.0D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.732814  3 H  s                  6     -0.609690  1 C  s          
+    24      0.466269  5 H  s                  8     -0.460128  1 C  py         
+     4     -0.251446  1 C  py                 7      0.248359  1 C  px         
+    19      0.190020  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 1.776007D-01
+              MO Center= -9.6D-01,  4.3D-01, -8.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.033178  5 H  s                 20     -0.583700  3 H  s          
+     7      0.558523  1 C  px                 9      0.468438  1 C  pz         
+     8      0.426327  1 C  py                 6     -0.341547  1 C  s          
+     3      0.250624  1 C  px                 5      0.200453  1 C  pz         
+     4      0.197835  1 C  py                23      0.157309  5 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 2.825199D-01
+              MO Center=  3.9D-01,  5.3D-01, -1.4D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.894895  4 H  s                  6     -1.185628  1 C  s          
+     7     -0.755588  1 C  px                 9      0.753727  1 C  pz         
+     3     -0.211665  1 C  px                 5      0.193403  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.115212D-01
+              MO Center=  6.7D-01, -1.8D+00,  7.0D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.721582  6 Cl s                 34     -1.579757  6 Cl s          
+    26     -0.413090  6 Cl s                  4     -0.289610  1 C  py         
+     5      0.184414  1 C  pz                 8      0.159463  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.252221D-01
+              MO Center=  6.1D-01, -1.7D+00,  6.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.796602  6 Cl py                36     -0.703009  6 Cl py         
+    33     -0.583001  6 Cl pz                37      0.517540  6 Cl pz         
+    30     -0.499730  6 Cl s                 34      0.482369  6 Cl s          
+     4     -0.417698  1 C  py                 8      0.288267  1 C  py         
+     7     -0.262394  1 C  px                 3      0.242163  1 C  px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.365559D-01
+              MO Center=  3.8D-01, -1.2D+00,  3.8D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.781182  6 Cl px                35     -0.713690  6 Cl px         
+     9      0.605429  1 C  pz                33     -0.564351  6 Cl pz         
+    37      0.520840  6 Cl pz                 7     -0.505718  1 C  px         
+     5     -0.430748  1 C  pz                21      0.336314  4 H  s          
+     3      0.305502  1 C  px                27     -0.227715  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.563957D-01
+              MO Center=  7.8D-01, -2.1D+00,  8.7D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.725257  6 Cl px                32      0.708147  6 Cl py         
+    33      0.678495  6 Cl pz                35     -0.675340  6 Cl px         
+    36     -0.658548  6 Cl py                37     -0.631657  6 Cl pz         
+    27     -0.210284  6 Cl px                28     -0.205373  6 Cl py         
+    29     -0.196722  6 Cl pz                 9     -0.175137  1 C  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.056144D-01
+              MO Center=  2.6D-02, -5.1D-01,  3.5D-02, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.840199  1 C  pz                 7     -0.736541  1 C  px         
+    33      0.543012  6 Cl pz                 5     -0.539482  1 C  pz         
+    31     -0.530500  6 Cl px                37     -0.521533  6 Cl pz         
+    35      0.512906  6 Cl px                21      0.446997  4 H  s          
+     3      0.443857  1 C  px                 6     -0.244662  1 C  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.926558D-01
+              MO Center= -3.8D-01,  6.4D-01, -4.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20     -0.933565  3 H  s                 24      0.895655  5 H  s          
+     7      0.882016  1 C  px                 8      0.858245  1 C  py         
+     9      0.643778  1 C  pz                 4     -0.589255  1 C  py         
+     3     -0.569551  1 C  px                19      0.480352  3 H  s          
+     5     -0.447994  1 C  pz                23     -0.370215  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   1.08063842 y =   0.54044215 z =   1.76484457
+
+ moments of inertia (a.u.)
+ ------------------
+        2256.581529980082           3.319658789833        -103.625269179336
+           3.319658789833         317.588645652156        -354.665275960112
+        -103.625269179336        -354.665275960112        2071.451410025558
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.25   1.99  0.41  1.14  1.28  1.43
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.51
+    3 H    1     0.58   0.21  0.37
+    4 H    1     0.65   0.46  0.19
+    5 H    1     0.60   0.26  0.34
+    6 Cl  17    17.93   2.00  1.96  5.91  1.05  2.92  0.99  3.10
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -3.631063      0.000000     34.714660
+     1   0 1 0     -3.504956      0.000000     18.437270
+     1   0 0 1     -7.056711      0.000000     55.750517
+
+     2   2 0 0    -22.710592      0.000000     75.819194
+     2   1 1 0     -7.404947      0.000000     15.408837
+     2   1 0 1     -6.853429      0.000000    115.467616
+     2   0 2 0   -106.053064      0.000000    973.328718
+     2   0 1 1    -29.494561      0.000000    195.403638
+     2   0 0 2    -37.197519      0.000000    229.490607
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.645878   0.915951  -1.178255    0.042772  -0.064094  -0.010403
+   2 F       1.597236   8.653454   4.160150    0.000229   0.000836   0.000561
+   3 H       0.204352   3.349638   0.594437    0.032839   0.084244   0.040422
+   4 H       0.770328   1.000271  -2.717000    0.000269   0.016330  -0.013813
+   5 H      -3.023924  -0.034413  -2.316216   -0.080473  -0.024564  -0.056214
+   6 Cl      1.544944  -4.073825   1.753969    0.004365  -0.012753   0.039447
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     6
+ neb: final energy  -595.37386936977748     
+ neb: running bead                     7
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.61769422    0.84260633   -1.23713540     2.000
+     2    1.93736353    9.87079131    4.93566300     1.720
+     3    0.35355211    3.73646101    0.91546428     1.300
+     4    0.76652663    0.98068009   -2.72802860     1.300
+     5   -3.33263336   -0.06619135   -2.80233586     1.300
+     6    2.00704906   -4.98941133    2.45913239     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     27,     0 )       0
+    2 (     32,     0 )       0
+    3 (     23,     0 )       0
+    4 (     12,     0 )       0
+    5 (     21,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      147
+ molecular surface =    152.983 angstrom**2
+ molecular volume  =     91.774 angstrom**3
+ G(cav/disp)       =      1.625 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     541.1s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     541.1s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.2637128660  1.48D-04  6.46D-05    541.2
+                 2     -595.2637128600  1.73D-05  8.42D-06    541.4
+                 3     -595.2637128609  4.39D-06  2.42D-06    541.5
+                 4     -595.2637128664  1.41D-06  1.05D-06    541.7
+                 5     -595.2637128753  5.98D-07  4.87D-07    541.8
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.2637128753
+ (electrostatic) solvation energy =       595.2637128753 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.263712875290
+      One-electron energy =   -929.070209784585
+      Two-electron energy =    283.485594209414
+ Nuclear repulsion energy =     44.295529379697
+             COSMO energy =      6.025373320184
+
+        Time for solution =      0.7s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9801
+    2  -25.7452
+    3  -11.3859
+    4  -10.3695
+    5   -7.8324
+    6   -7.8324
+    7   -7.8324
+    8   -1.1932
+    9   -0.9475
+   10   -0.9106
+   11   -0.5437
+   12   -0.4624
+   13   -0.3697
+   14   -0.3695
+   15   -0.3688
+   16   -0.3021
+   17   -0.3021
+   18   -0.3021
+   19   -0.0549
+   20    0.0373
+   21    0.1101
+   22    0.3029
+   23    0.7239
+   24    0.8325
+   25    0.8596
+   26    0.8650
+   27    0.8894
+   28    0.9762
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.193227D+00
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843398  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224245  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.475166D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 8.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.564191  6 Cl s                 30      0.554924  6 Cl s          
+    26     -0.465159  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.105964D-01
+              MO Center= -9.4D-02,  4.8D-01, -9.5D-01, r^2= 8.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.615121  1 C  s                  2      0.238335  1 C  s          
+    21      0.220153  4 H  s                  1     -0.206780  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.436795D-01
+              MO Center= -5.7D-01,  4.3D-01, -7.3D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.358994  1 C  s                  3     -0.326123  1 C  px         
+     7     -0.283245  1 C  px                 5      0.237248  1 C  pz         
+    21     -0.218954  4 H  s                 24      0.190475  5 H  s          
+     9      0.183026  1 C  pz                22     -0.178953  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-4.623894D-01
+              MO Center= -4.2D-01,  7.5D-01, -4.9D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.303520  1 C  pz                20      0.268255  3 H  s          
+     5      0.257083  1 C  pz                 8      0.226832  1 C  py         
+    24     -0.219458  5 H  s                  7      0.192271  1 C  px         
+     4      0.178273  1 C  py                19      0.157203  3 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-3.696703D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.432435  6 Cl pz                33      0.410685  6 Cl pz         
+    35     -0.388969  6 Cl px                31     -0.369947  6 Cl px         
+    29     -0.196442  6 Cl pz                27      0.176897  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-3.695425D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.350782  6 Cl py                35      0.337053  6 Cl px         
+    32      0.333642  6 Cl py                31      0.320527  6 Cl px         
+    37      0.319028  6 Cl pz                33      0.303388  6 Cl pz         
+    28     -0.159537  6 Cl py                27     -0.153272  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.687657D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.463101  6 Cl py                32      0.438774  6 Cl py         
+    35     -0.271037  6 Cl px                31     -0.257203  6 Cl px         
+    37     -0.223081  6 Cl pz                28     -0.209995  6 Cl py         
+    33     -0.210811  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.021136D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.412423  2 F  pz                16      0.395060  2 F  px         
+    14      0.318448  2 F  pz                17     -0.315113  2 F  py         
+    12      0.305043  2 F  px                13     -0.243314  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.021133D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.508763  2 F  px                12      0.392838  2 F  px         
+    18     -0.386076  2 F  pz                14     -0.298106  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.020962D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.555508  2 F  py                13      0.428911  2 F  py         
+    18      0.326054  2 F  pz                14      0.251746  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-5.493816D-02
+              MO Center= -3.5D-01,  9.1D-01, -2.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.526886  3 H  s                  6     -0.444484  1 C  s          
+    24      0.361287  5 H  s                  9     -0.252872  1 C  pz         
+     8      0.234493  1 C  py                19      0.203937  3 H  s          
+     5     -0.199257  1 C  pz                 4      0.150943  1 C  py         
+
+ Vector   20  Occ=0.000000D+00  E= 3.725389D-02
+              MO Center= -2.8D-01,  7.7D-01, -4.4D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.598048  1 C  py                20     -0.464800  3 H  s          
+     4      0.357879  1 C  py                 7     -0.242665  1 C  px         
+     6      0.214101  1 C  s                 24     -0.213051  5 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 1.101499D-01
+              MO Center= -9.9D-01,  3.9D-01, -9.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.824589  5 H  s                  7      0.476449  1 C  px         
+     9      0.398513  1 C  pz                20     -0.394387  3 H  s          
+     3      0.269110  1 C  px                 8      0.260756  1 C  py         
+     6     -0.247222  1 C  s                  5      0.215027  1 C  pz         
+    23      0.189100  5 H  s                  4      0.156353  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 3.028878D-01
+              MO Center=  4.2D-01,  5.2D-01, -1.5D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.987711  4 H  s                  6     -1.292274  1 C  s          
+     9      0.784985  1 C  pz                 7     -0.745197  1 C  px         
+     3     -0.202485  1 C  px                 5      0.193522  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.239258D-01
+              MO Center=  9.8D-01, -2.5D+00,  1.2D+00, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.815968  6 Cl s                 34     -1.673083  6 Cl s          
+    26     -0.434046  6 Cl s                  4     -0.170275  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.325319D-01
+              MO Center=  7.6D-01, -2.0D+00,  8.9D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.825283  6 Cl py                36     -0.749279  6 Cl py         
+    33     -0.513532  6 Cl pz                37      0.466170  6 Cl pz         
+     4     -0.435289  1 C  py                31     -0.375502  6 Cl px         
+    35      0.340948  6 Cl px                 8      0.331131  1 C  py         
+     5      0.308008  1 C  pz                30     -0.305875  6 Cl s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.596226D-01
+              MO Center=  7.7D-01, -2.0D+00,  9.2D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.824417  6 Cl px                35     -0.763715  6 Cl px         
+    33     -0.745752  6 Cl pz                37      0.691019  6 Cl pz         
+     7     -0.446153  1 C  px                 9      0.427691  1 C  pz         
+     3      0.277580  1 C  px                21      0.272565  4 H  s          
+     5     -0.251066  1 C  pz                27     -0.239455  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.650103D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.756156  6 Cl py                33      0.712469  6 Cl pz         
+    36     -0.702680  6 Cl py                31      0.684533  6 Cl px         
+    37     -0.662059  6 Cl pz                35     -0.636101  6 Cl px         
+    28     -0.219416  6 Cl py                29     -0.206742  6 Cl pz         
+    27     -0.198635  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 8.894107D-01
+              MO Center= -9.2D-02, -2.1D-01, -1.7D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.884317  1 C  px                 9     -0.870501  1 C  pz         
+     3     -0.534905  1 C  px                21     -0.536399  4 H  s          
+     5      0.510531  1 C  pz                31      0.459769  6 Cl px         
+    35     -0.433157  6 Cl px                 6      0.355904  1 C  s          
+    33     -0.326745  6 Cl pz                37      0.307337  6 Cl pz         
+
+ Vector   28  Occ=0.000000D+00  E= 9.762248D-01
+              MO Center=  5.2D-02, -4.1D-01, -1.2D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.774321  1 C  py                 8     -0.721209  1 C  py         
+    32      0.523929  6 Cl py                36     -0.518806  6 Cl py         
+     3     -0.365340  1 C  px                 7      0.361779  1 C  px         
+    33     -0.346028  6 Cl pz                37      0.342520  6 Cl pz         
+     5     -0.340578  1 C  pz                 9      0.322366  1 C  pz         
+
+
+ center of mass
+ --------------
+ x =   1.41104194 y =   0.40373376 z =   2.32300929
+
+ moments of inertia (a.u.)
+ ------------------
+        3070.512628913546          30.102905582794        -144.917070213908
+          30.102905582794         427.907943407308        -420.250729771663
+        -144.917070213908        -420.250729771663        2825.200866872528
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.19   1.99  0.43  1.08  1.32  1.37
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.53   0.15  0.38
+    4 H    1     0.66   0.48  0.18
+    5 H    1     0.63   0.21  0.42
+    6 Cl  17    17.99   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -4.500232      0.000000     45.637386
+     1   0 1 0     -3.167973      0.000000     13.723717
+     1   0 0 1     -8.705552      0.000000     74.188505
+
+     2   2 0 0    -25.220727      0.000000    116.368862
+     2   1 1 0     -8.207298      0.000000      1.042417
+     2   1 0 1    -11.204942      0.000000    182.121495
+     2   0 2 0   -136.030660      0.000000   1319.281690
+     2   0 1 1    -35.731156      0.000000    224.562759
+     2   0 0 2    -46.392276      0.000000    347.367895
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.617694   0.842606  -1.237135    0.096317  -0.060902  -0.016669
+   2 F       1.937364   9.870791   4.935663    0.000039   0.000113   0.000104
+   3 H       0.353552   3.736461   0.915464    0.023370   0.069127   0.035307
+   4 H       0.766527   0.980680  -2.728029   -0.045024   0.010233   0.036437
+   5 H      -3.332633  -0.066191  -2.802336   -0.075569  -0.016731  -0.056575
+   6 Cl      2.007049  -4.989411   2.459132    0.000869  -0.001840   0.001396
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     7
+ neb: final energy  -595.26371287529014     
+ neb: running bead                     8
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.60062499    0.80283356   -1.25397454     2.000
+     2    2.33803384   11.10817297    5.74360646     1.720
+     3    0.49252891    4.16804461    1.19662970     1.300
+     4    0.71000332    1.02863784   -2.82481601     1.300
+     5   -3.67034262   -0.18301764   -3.34252005     1.300
+     6    2.39469367   -5.90668194    3.12507151     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     27,     0 )       0
+    2 (     32,     0 )       0
+    3 (     27,     0 )       0
+    4 (     14,     0 )       0
+    5 (     23,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      155
+ molecular surface =    161.560 angstrom**2
+ molecular volume  =     96.648 angstrom**3
+ G(cav/disp)       =      1.668 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     542.0s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     542.0s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.1676230499  3.30D-05  9.98D-06    542.1
+                 2     -595.1676230460  1.23D-06  6.91D-07    542.3
+                 3     -595.1676230577  5.38D-07  4.62D-07    542.4
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.1676230577
+ (electrostatic) solvation energy =       595.1676230577 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.167623057718
+      One-electron energy =   -918.408216853901
+      Two-electron energy =    278.313235379142
+ Nuclear repulsion energy =     38.827148695184
+             COSMO energy =      6.100209721857
+
+        Time for solution =      0.4s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9778
+    2  -25.7449
+    3  -11.3638
+    4  -10.3674
+    5   -7.8303
+    6   -7.8303
+    7   -7.8303
+    8   -1.1930
+    9   -0.9462
+   10   -0.8893
+   11   -0.5089
+   12   -0.3982
+   13   -0.3683
+   14   -0.3683
+   15   -0.3683
+   16   -0.3019
+   17   -0.3019
+   18   -0.3019
+   19   -0.0881
+   20    0.0378
+   21    0.0576
+   22    0.3026
+   23    0.7296
+   24    0.8595
+   25    0.8666
+   26    0.8668
+   27    0.9033
+   28    0.9492
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.192986D+00
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.461849D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 8.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.565236  6 Cl s                 30      0.554648  6 Cl s          
+    26     -0.465345  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.892832D-01
+              MO Center= -6.4D-02,  4.8D-01, -1.0D+00, r^2= 8.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.602311  1 C  s                  2      0.240339  1 C  s          
+    21      0.227876  4 H  s                  1     -0.205218  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.088659D-01
+              MO Center= -4.7D-01,  4.6D-01, -6.2D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.456367  1 C  s                  5      0.296742  1 C  pz         
+     3     -0.276684  1 C  px                 9      0.246295  1 C  pz         
+     7     -0.238857  1 C  px                21     -0.218341  4 H  s          
+    22     -0.201419  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-3.981510D-01
+              MO Center= -6.5D-01,  6.0D-01, -7.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.334180  5 H  s                  9     -0.278776  1 C  pz         
+    20     -0.259788  3 H  s                  7     -0.243972  1 C  px         
+     5     -0.210530  1 C  pz                 8     -0.210358  1 C  py         
+     3     -0.179814  1 C  px                23      0.166789  5 H  s          
+     4     -0.152360  1 C  py         
+
+ Vector   13  Occ=2.000000D+00  E=-3.683091D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.480764  6 Cl px                31      0.455886  6 Cl px         
+    37     -0.323882  6 Cl pz                33     -0.307151  6 Cl pz         
+    27     -0.218137  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-3.682988D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.425679  6 Cl pz                33      0.403615  6 Cl pz         
+    35      0.315979  6 Cl px                31      0.299608  6 Cl px         
+    36      0.241550  6 Cl py                32      0.229179  6 Cl py         
+    29     -0.193130  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-3.682778D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.526847  6 Cl py                32      0.499266  6 Cl py         
+    28     -0.238927  6 Cl py                37     -0.230926  6 Cl pz         
+    33     -0.218734  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.018766D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.495049  2 F  py                18      0.384829  2 F  pz         
+    13      0.382232  2 F  py                14      0.297130  2 F  pz         
+    16      0.179746  2 F  px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.018692D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.523773  2 F  pz                14      0.404417  2 F  pz         
+    17     -0.336424  2 F  py                13     -0.259761  2 F  py         
+    16     -0.194811  2 F  px                12     -0.150418  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.018690D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.595996  2 F  px                12      0.460182  2 F  px         
+    17     -0.259265  2 F  py                13     -0.200185  2 F  py         
+
+ Vector   19  Occ=0.000000D+00  E=-8.808849D-02
+              MO Center= -3.6D-01,  1.3D+00, -1.3D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.597087  3 H  s                 24      0.395482  5 H  s          
+     6     -0.328494  1 C  s                 19      0.251689  3 H  s          
+
+ Vector   20  Occ=0.000000D+00  E= 3.782229D-02
+              MO Center= -2.5D-01,  6.1D-01, -5.2D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.655188  1 C  py                 4      0.397486  1 C  py         
+    20     -0.318177  3 H  s                  7     -0.198077  1 C  px         
+
+ Vector   21  Occ=0.000000D+00  E= 5.759149D-02
+              MO Center= -9.7D-01,  3.7D-01, -1.0D+00, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.659687  5 H  s                  7      0.456954  1 C  px         
+     9      0.364142  1 C  pz                 3      0.292603  1 C  px         
+    20     -0.288129  3 H  s                  5      0.226288  1 C  pz         
+    23      0.194721  5 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 3.026422D-01
+              MO Center=  3.8D-01,  5.4D-01, -1.5D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.957987  4 H  s                  6     -1.270440  1 C  s          
+     9      0.814008  1 C  pz                 7     -0.680258  1 C  px         
+     5      0.212533  1 C  pz                 3     -0.190970  1 C  px         
+
+ Vector   23  Occ=0.000000D+00  E= 7.296391D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.858419  6 Cl s                 34     -1.713872  6 Cl s          
+    26     -0.443685  6 Cl s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.595188D-01
+              MO Center=  1.1D+00, -2.8D+00,  1.5D+00, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.932115  6 Cl py                36     -0.862635  6 Cl py         
+    33     -0.579189  6 Cl pz                37      0.536005  6 Cl pz         
+    31     -0.446215  6 Cl px                35      0.412964  6 Cl px         
+    28     -0.270832  6 Cl py                 4     -0.258395  1 C  py         
+     9     -0.210580  1 C  pz                 8      0.207883  1 C  py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.665913D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.942500  6 Cl px                35     -0.875548  6 Cl px         
+    33     -0.811685  6 Cl pz                37      0.754023  6 Cl pz         
+    27     -0.273524  6 Cl px                29      0.235560  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.668018D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.769182  6 Cl py                33      0.726697  6 Cl pz         
+    36     -0.714617  6 Cl py                37     -0.675144  6 Cl pz         
+    31      0.662400  6 Cl px                35     -0.615408  6 Cl px         
+    28     -0.223218  6 Cl py                29     -0.210889  6 Cl pz         
+    27     -0.192229  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.033380D-01
+              MO Center= -3.6D-01,  3.3D-01, -5.1D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     -0.984638  1 C  pz                 7      0.926246  1 C  px         
+    21     -0.594358  4 H  s                  3     -0.589463  1 C  px         
+     5      0.578238  1 C  pz                 6      0.400411  1 C  s          
+    22     -0.271432  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.491579D-01
+              MO Center= -1.6D-01,  8.1D-02, -4.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.900191  1 C  py                 8     -0.777429  1 C  py         
+     3     -0.447081  1 C  px                 7      0.429179  1 C  px         
+     5     -0.304988  1 C  pz                32      0.276359  6 Cl py         
+    36     -0.266927  6 Cl py                 9      0.249099  1 C  pz         
+    33     -0.190206  6 Cl pz                37      0.183694  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   1.71709987 y =   0.27792922 z =   2.87491099
+
+ moments of inertia (a.u.)
+ ------------------
+        4022.924730592314          36.439857942733        -196.218716238033
+          36.439857942733         557.272797844993        -502.142123094567
+        -196.218716238033        -502.142123094567        3704.907319255992
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.18   1.99  0.45  1.03  1.37  1.33
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.43   0.11  0.32
+    4 H    1     0.70   0.48  0.22
+    5 H    1     0.70   0.18  0.51
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -5.105246      0.000000     55.680537
+     1   0 1 0     -2.800514      0.000000      9.390630
+     1   0 0 1     -9.984457      0.000000     92.324120
+
+     2   2 0 0    -28.572445      0.000000    163.067709
+     2   1 1 0    -10.268122      0.000000     -6.156492
+     2   1 0 1    -16.901096      0.000000    263.450679
+     2   0 2 0   -168.681160      0.000000   1725.966156
+     2   0 1 1    -43.086000      0.000000    257.062344
+     2   0 0 2    -57.818127      0.000000    492.943021
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.600625   0.802834  -1.253975    0.055063  -0.045158   0.025679
+   2 F       2.338034  11.108173   5.743606    0.000027   0.000061   0.000067
+   3 H       0.492529   4.168045   1.196630    0.013877   0.049164   0.024500
+   4 H       0.710003   1.028638  -2.824816   -0.007237   0.009356  -0.001258
+   5 H      -3.670343  -0.183018  -3.342520   -0.061759  -0.013125  -0.049307
+   6 Cl      2.394694  -5.906682   3.125072    0.000029  -0.000297   0.000319
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     8
+ neb: final energy  -595.16762305771783     
+ neb: running bead                     9
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.57951063    0.75741836   -1.26674182     2.000
+     2    2.69856007   12.54989013    6.47678875     1.720
+     3    0.62159024    4.69120050    1.47066467     1.300
+     4    0.65253181    1.06707102   -2.93308729     1.300
+     5   -3.99623505   -0.34727357   -3.85946538     1.300
+     6    2.63126278   -6.82302463    3.47570709     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     29,     0 )       0
+    4 (     15,     0 )       0
+    5 (     27,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      161
+ molecular surface =    168.125 angstrom**2
+ molecular volume  =    100.158 angstrom**3
+ G(cav/disp)       =      1.701 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     542.6s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     542.6s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.0967992972  2.32D-05  9.95D-06    542.7
+                 2     -595.0967992941  1.69D-06  1.53D-06    542.9
+                 3     -595.0967992982  1.26D-06  9.35D-07    543.1
+                 4     -595.0967992843  6.61D-07  5.06D-07    543.2
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.0967992843
+ (electrostatic) solvation energy =       595.0967992843 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.096799284272
+      One-electron energy =   -910.236218168868
+      Two-electron energy =    274.308043437067
+ Nuclear repulsion energy =     34.755990728467
+             COSMO energy =      6.075384719062
+
+        Time for solution =      0.6s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9778
+    2  -25.7453
+    3  -11.3555
+    4  -10.3674
+    5   -7.8303
+    6   -7.8303
+    7   -7.8303
+    8   -1.1934
+    9   -0.9463
+   10   -0.8782
+   11   -0.4984
+   12   -0.3684
+   13   -0.3684
+   14   -0.3684
+   15   -0.3447
+   16   -0.3023
+   17   -0.3023
+   18   -0.3023
+   19   -0.1105
+   20    0.0194
+   21    0.0377
+   22    0.2964
+   23    0.7300
+   24    0.8658
+   25    0.8667
+   26    0.8667
+   27    0.9176
+   28    0.9228
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.193408D+00
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.462687D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 8.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.565312  6 Cl s                 30      0.554587  6 Cl s          
+    26     -0.465337  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.782004D-01
+              MO Center= -5.7D-02,  4.7D-01, -1.0D+00, r^2= 8.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.599392  1 C  s                  2      0.246202  1 C  s          
+    21      0.227314  4 H  s                  1     -0.205763  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-4.984458D-01
+              MO Center= -3.9D-01,  4.2D-01, -5.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.500833  1 C  s                  5      0.341506  1 C  pz         
+     9      0.290476  1 C  pz                 3     -0.236412  1 C  px         
+    21     -0.217657  4 H  s                 22     -0.213906  4 H  s          
+     7     -0.198155  1 C  px         
+
+ Vector   12  Occ=2.000000D+00  E=-3.684260D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.493770  6 Cl py                32      0.467983  6 Cl py         
+    37     -0.299033  6 Cl pz                33     -0.283416  6 Cl pz         
+    28     -0.223950  6 Cl py         
+
+ Vector   13  Occ=2.000000D+00  E=-3.684079D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.402650  6 Cl px                37     -0.385824  6 Cl pz         
+    31      0.381696  6 Cl px                33     -0.365751  6 Cl pz         
+    27     -0.182650  6 Cl px                29      0.175020  6 Cl pz         
+    36     -0.168911  6 Cl py                32     -0.160116  6 Cl py         
+
+ Vector   14  Occ=2.000000D+00  E=-3.684057D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.413627  6 Cl px                31      0.392108  6 Cl px         
+    37      0.318191  6 Cl pz                33      0.301634  6 Cl pz         
+    36      0.259192  6 Cl py                32      0.245715  6 Cl py         
+    27     -0.187632  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.446578D-01
+              MO Center= -1.1D+00,  3.2D-01, -1.2D+00, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.487227  5 H  s                  7     -0.268586  1 C  px         
+     9     -0.250533  1 C  pz                20     -0.192752  3 H  s          
+    23      0.190452  5 H  s                  3     -0.187646  1 C  px         
+     5     -0.175476  1 C  pz                 8     -0.169736  1 C  py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.022998D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.514844  2 F  py                13      0.397516  2 F  py         
+    18      0.368917  2 F  pz                14      0.284845  2 F  pz         
+    16      0.155925  2 F  px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.022913D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.485699  2 F  pz                14      0.375019  2 F  pz         
+    16     -0.364900  2 F  px                12     -0.281747  2 F  px         
+    17     -0.237520  2 F  py                13     -0.183394  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.022912D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.517694  2 F  px                12      0.399723  2 F  px         
+    17     -0.322482  2 F  py                13     -0.248995  2 F  py         
+    18      0.231235  2 F  pz                14      0.178541  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-1.104988D-01
+              MO Center= -8.8D-02,  1.9D+00,  2.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.657569  3 H  s                 24      0.321184  5 H  s          
+    19      0.304447  3 H  s                  6     -0.175793  1 C  s          
+
+ Vector   20  Occ=0.000000D+00  E= 1.936334D-02
+              MO Center= -8.9D-01,  3.8D-01, -1.0D+00, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.551061  5 H  s                  7      0.372145  1 C  px         
+     9      0.303430  1 C  pz                 8      0.290902  1 C  py         
+    20     -0.262516  3 H  s                  3      0.259287  1 C  px         
+     5      0.206394  1 C  pz                 4      0.197505  1 C  py         
+    23      0.173582  5 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.769991D-02
+              MO Center= -3.2D-01,  4.3D-01, -6.7D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.603986  1 C  py                 4      0.361948  1 C  py         
+     7     -0.331532  1 C  px                 3     -0.204121  1 C  px         
+
+ Vector   22  Occ=0.000000D+00  E= 2.964277D-01
+              MO Center=  3.3D-01,  5.6D-01, -1.5D+00, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.894514  4 H  s                  6     -1.212307  1 C  s          
+     9      0.824539  1 C  pz                 7     -0.614324  1 C  px         
+     5      0.230920  1 C  pz                 3     -0.179241  1 C  px         
+     8     -0.159986  1 C  py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.299736D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.861672  6 Cl s                 34     -1.716971  6 Cl s          
+    26     -0.444431  6 Cl s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.657894D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.993433  6 Cl py                36     -0.922485  6 Cl py         
+    33     -0.599660  6 Cl pz                37      0.556834  6 Cl pz         
+    31     -0.437736  6 Cl px                35      0.406476  6 Cl px         
+    28     -0.288344  6 Cl py                29      0.174051  6 Cl pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.666999D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.914464  6 Cl px                35     -0.849533  6 Cl px         
+    33     -0.843529  6 Cl pz                37      0.783634  6 Cl pz         
+    27     -0.265385  6 Cl px                29      0.244799  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.667129D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.740135  6 Cl py                31      0.726777  6 Cl px         
+    33      0.695124  6 Cl pz                36     -0.687586  6 Cl py         
+    35     -0.675178  6 Cl px                37     -0.645772  6 Cl pz         
+    28     -0.214793  6 Cl py                27     -0.210916  6 Cl px         
+    29     -0.201730  6 Cl pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.175969D-01
+              MO Center= -4.3D-01,  3.8D-01, -4.7D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.073950  1 C  pz                 7     -0.802514  1 C  px         
+     5     -0.696851  1 C  pz                21      0.539349  4 H  s          
+     3      0.524570  1 C  px                 6     -0.338087  1 C  s          
+    22      0.270199  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.228369D-01
+              MO Center= -7.7D-02,  1.1D+00, -2.2D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.847669  1 C  py                 8     -0.714259  1 C  py         
+    19      0.681055  3 H  s                 20     -0.469625  3 H  s          
+     5      0.205407  1 C  pz                 7     -0.205298  1 C  px         
+    21      0.188350  4 H  s          
+
+
+ center of mass
+ --------------
+ x =   1.93624601 y =   0.20838840 z =   3.24718532
+
+ moments of inertia (a.u.)
+ ------------------
+        5184.575517127689          12.455026421771        -241.438361842140
+          12.455026421771         679.820213628148        -661.918041543915
+        -241.438361842140        -661.918041543915        4790.260925925669
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.11   1.99  0.48  0.98  1.41  1.25
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.20   0.05  0.15
+    4 H    1     0.72   0.48  0.24
+    5 H    1     0.97   0.21  0.75
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -4.628566      0.000000     62.819331
+     1   0 1 0     -1.845268      0.000000      6.913101
+     1   0 0 1     -9.897046      0.000000    104.455780
+
+     2   2 0 0    -34.741187      0.000000    202.037345
+     2   1 1 0    -13.474008      0.000000      1.962286
+     2   1 0 1    -25.112936      0.000000    331.603600
+     2   0 2 0   -206.940611      0.000000   2235.618683
+     2   0 1 1    -52.868858      0.000000    327.747627
+     2   0 0 2    -70.814537      0.000000    618.197446
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.579511   0.757418  -1.266742    0.045531  -0.009447   0.039740
+   2 F       2.698560  12.549890   6.476789    0.000025   0.000067   0.000062
+   3 H       0.621590   4.691200   1.470665    0.003819   0.016941   0.007832
+   4 H       0.652532   1.067071  -2.933087    0.002481   0.005565  -0.006667
+   5 H      -3.996235  -0.347274  -3.859465   -0.051874  -0.013027  -0.041045
+   6 Cl      2.631263  -6.823025   3.475707    0.000018  -0.000100   0.000078
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     9
+ neb: final energy  -595.09679928427192     
+ neb: sum0a,sum0b,sum0,sum0_old=  0.20884579607414477       0.20902105701756951       0.20902105701756951       0.20884579607414477                         7 F   3.9062500000000008E-004
+ neb: |<s|s>|,<g|s>=   4.5699649459721763E-002  0.20884579607414477     
+ neb: s=g and itm reset to 0
+ neb: sum,sum0,sum0_old=  0.20884579607414477       0.20902105701756951       0.20884579607414477     
+ neb: |<s|s>|,<g|s>=   4.5699649459721763E-002  0.20884579607414477     
+ neb: taking fixed point step, running internal beads
+ neb: running bead                     2
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.47779039    1.02156322   -0.72559496     2.000
+     2   -0.01100422    4.41302703    1.56370222     1.720
+     3    0.25474052    2.12708422    0.57660404     1.300
+     4    0.50364849    0.98692480   -2.34779752     1.300
+     5   -2.27008592    0.77904489   -0.26000526     1.300
+     6    0.66758030   -1.53415135    0.74031014     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     24,     0 )       0
+    3 (      5,     0 )       0
+    4 (     14,     0 )       0
+    5 (     13,     0 )       0
+    6 (     24,     0 )       0
+ number of -cosmo- surface points =       98
+ molecular surface =     90.162 angstrom**2
+ molecular volume  =     55.816 angstrom**3
+ G(cav/disp)       =      1.311 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     543.8s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     543.8s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5268255502  1.38D-04  3.37D-05    543.9
+                 2     -595.5268255509  2.32D-06  1.79D-06    544.1
+                 3     -595.5268255508  3.80D-07  2.90D-07    544.2
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5268255508
+ (electrostatic) solvation energy =       595.5268255508 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.526825550775
+      One-electron energy =  -1044.161068456283
+      Two-electron energy =    339.944640402182
+ Nuclear repulsion energy =    101.760869834276
+             COSMO energy =      6.928732669050
+
+        Time for solution =      0.4s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0520
+    2  -25.8301
+    3  -11.1078
+    4  -10.4536
+    5   -7.9181
+    6   -7.9131
+    7   -7.9130
+    8   -1.2808
+    9   -1.1579
+   10   -0.8700
+   11   -0.6533
+   12   -0.6177
+   13   -0.5006
+   14   -0.4243
+   15   -0.4151
+   16   -0.3706
+   17   -0.3678
+   18   -0.2901
+   19    0.2863
+   20    0.3339
+   21    0.3848
+   22    0.5074
+   23    0.7644
+   24    0.8285
+   25    0.8356
+   26    0.8896
+   27    0.9410
+   28    1.0244
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.280822D+00
+              MO Center= -2.3D-03,  2.2D+00,  7.8D-01, r^2= 5.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.792399  2 F  s                 10     -0.245581  2 F  s          
+    11      0.224643  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.157925D+00
+              MO Center=  1.2D-01, -2.2D-01,  1.3D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.458847  6 Cl s                  6      0.415890  1 C  s          
+    26     -0.365415  6 Cl s                 34      0.300282  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.699978D-01
+              MO Center= -5.1D-03,  3.5D-02, -2.1D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.573699  1 C  s                 34     -0.459265  6 Cl s          
+    30     -0.358278  6 Cl s                 26      0.291521  6 Cl s          
+     1     -0.169788  1 C  s                  2      0.159655  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.533143D-01
+              MO Center= -1.9D-01,  3.8D-01, -4.5D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.269635  1 C  px                 5     -0.248793  1 C  pz         
+    21      0.226325  4 H  s                  7      0.224363  1 C  px         
+     9     -0.213028  1 C  pz                23     -0.187965  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-6.176781D-01
+              MO Center= -1.5D-01,  6.3D-01, -1.8D-02, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      0.207369  3 H  s                  5      0.206258  1 C  pz         
+     3      0.202320  1 C  px                 4      0.185201  1 C  py         
+     9      0.176013  1 C  pz                 7      0.174250  1 C  px         
+     8      0.155722  1 C  py                17     -0.153492  2 F  py         
+    15     -0.152302  2 F  s          
+
+ Vector   13  Occ=2.000000D+00  E=-5.006359D-01
+              MO Center=  1.2D-01, -1.7D-01,  1.6D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.408992  6 Cl py                36      0.260996  6 Cl py         
+    34     -0.216678  6 Cl s                 33     -0.214782  6 Cl pz         
+     4     -0.210746  1 C  py                 8     -0.191483  1 C  py         
+    28     -0.190121  6 Cl py                31     -0.154601  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-4.242949D-01
+              MO Center=  2.6D-01, -1.5D-01,  4.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.445700  6 Cl pz                37      0.410772  6 Cl pz         
+    32      0.250219  6 Cl py                36      0.247060  6 Cl py         
+    17      0.214256  2 F  py                29     -0.206163  6 Cl pz         
+    13      0.180139  2 F  py         
+
+ Vector   15  Occ=2.000000D+00  E=-4.150904D-01
+              MO Center=  2.5D-01, -6.0D-01,  3.1D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.512758  6 Cl px                35      0.487019  6 Cl px         
+    27     -0.237023  6 Cl px                33     -0.233078  6 Cl pz         
+    37     -0.224291  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.705859D-01
+              MO Center= -6.0D-03,  2.3D+00,  8.1D-01, r^2= 5.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18     -0.427254  2 F  pz                16      0.391022  2 F  px         
+    14     -0.338639  2 F  pz                12      0.310456  2 F  px         
+    17      0.268911  2 F  py                13      0.214088  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.678170D-01
+              MO Center= -1.8D-03,  2.3D+00,  8.0D-01, r^2= 6.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.491072  2 F  px                12      0.393099  2 F  px         
+    18      0.349108  2 F  pz                20      0.277821  3 H  s          
+    14      0.273008  2 F  pz                 6     -0.169773  1 C  s          
+    17     -0.160203  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-2.900794D-01
+              MO Center=  3.2D-03,  1.4D+00,  4.6D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.447155  2 F  py                 6      0.360383  1 C  s          
+    13      0.349974  2 F  py                18      0.271908  2 F  pz         
+    36     -0.247245  6 Cl py                 9      0.244647  1 C  pz         
+    32     -0.224981  6 Cl py                 4      0.218905  1 C  py         
+     8      0.213865  1 C  py                14      0.212651  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 2.863016D-01
+              MO Center= -3.2D-02, -6.8D-02, -8.2D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.837088  1 C  s                 34     -1.077651  6 Cl s          
+     8     -1.044603  1 C  py                36     -0.976526  6 Cl py         
+    37      0.608241  6 Cl pz                24     -0.512231  5 H  s          
+    35      0.463203  6 Cl px                22     -0.421750  4 H  s          
+     9      0.391983  1 C  pz                 4     -0.282595  1 C  py         
+
+ Vector   20  Occ=0.000000D+00  E= 3.339008D-01
+              MO Center= -4.1D-01,  4.6D-01, -6.1D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.783544  1 C  s                 24     -1.342369  5 H  s          
+    22     -1.303584  4 H  s                  9     -0.617409  1 C  pz         
+     7     -0.500770  1 C  px                 8      0.265239  1 C  py         
+    36      0.264921  6 Cl py                30      0.259035  6 Cl s          
+    20     -0.171304  3 H  s                  5     -0.150812  1 C  pz         
+
+ Vector   21  Occ=0.000000D+00  E= 3.847674D-01
+              MO Center= -4.9D-01,  4.0D-01, -7.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.969751  4 H  s                 24     -1.941074  5 H  s          
+     7     -1.489535  1 C  px                 9      1.205009  1 C  pz         
+     3     -0.207525  1 C  px                20     -0.185637  3 H  s          
+     5      0.159874  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 5.073801D-01
+              MO Center=  1.9D-01,  7.7D-01,  2.9D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.712690  3 H  s                  6     -1.624804  1 C  s          
+     9     -1.203793  1 C  pz                 8     -0.831709  1 C  py         
+     7     -0.781990  1 C  px                34      0.593275  6 Cl s          
+    15     -0.554566  2 F  s                 30     -0.500614  6 Cl s          
+    24     -0.410064  5 H  s                 17      0.333248  2 F  py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.643915D-01
+              MO Center=  4.7D-01, -1.2D+00,  4.8D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -1.465227  6 Cl s                 30      1.363018  6 Cl s          
+    32     -0.752992  6 Cl py                36      0.562854  6 Cl py         
+    20      0.424130  3 H  s                  8     -0.399970  1 C  py         
+     6     -0.368825  1 C  s                 26     -0.303796  6 Cl s          
+    31      0.233699  6 Cl px                33      0.224355  6 Cl pz         
+
+ Vector   24  Occ=0.000000D+00  E= 8.285196D-01
+              MO Center=  2.6D-01, -8.3D-01,  2.5D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -1.016277  6 Cl pz                33      0.964098  6 Cl pz         
+    35     -0.675253  6 Cl px                31      0.631627  6 Cl px         
+    34      0.445728  6 Cl s                 32      0.318107  6 Cl py         
+    29     -0.273772  6 Cl pz                30     -0.262738  6 Cl s          
+     6     -0.221854  1 C  s                  9     -0.207004  1 C  pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.356368D-01
+              MO Center=  3.8D-01, -8.4D-01,  4.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35     -1.025163  6 Cl px                31      1.007222  6 Cl px         
+    37      0.734487  6 Cl pz                33     -0.706183  6 Cl pz         
+    27     -0.286077  6 Cl px                24     -0.254159  5 H  s          
+    22      0.246948  4 H  s                 29      0.200160  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.895598D-01
+              MO Center= -3.0D-01,  6.9D-02, -3.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.429712  6 Cl s                 30     -1.048649  6 Cl s          
+    36      0.802232  6 Cl py                 8      0.672603  1 C  py         
+    20     -0.561651  3 H  s                  9      0.543558  1 C  pz         
+    37     -0.541877  6 Cl pz                35     -0.530601  6 Cl px         
+     7      0.520035  1 C  px                32     -0.472037  6 Cl py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.410000D-01
+              MO Center=  3.0D-01,  2.2D-01,  2.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -1.523496  6 Cl s                 20      1.446435  3 H  s          
+    36     -1.344414  6 Cl py                30      0.974726  6 Cl s          
+     7      0.751011  1 C  px                32      0.723391  6 Cl py         
+     3     -0.394397  1 C  px                15     -0.379520  2 F  s          
+    19     -0.339416  3 H  s                 24      0.274679  5 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.024430D+00
+              MO Center= -3.7D-02,  6.7D-01, -3.7D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.219437  1 C  pz                 7     -1.003448  1 C  px         
+     8     -0.935721  1 C  py                34     -0.715860  6 Cl s          
+     5     -0.583127  1 C  pz                 4      0.577601  1 C  py         
+    21      0.573430  4 H  s                 22      0.534667  4 H  s          
+    36     -0.506022  6 Cl py                24     -0.450786  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.23015329 y =   0.67219499 z =   0.64996276
+
+ moments of inertia (a.u.)
+ ------------------
+         488.547000665620          54.002435234719         -10.346230436623
+          54.002435234719          68.936547997223         -51.045359135140
+         -10.346230436623         -51.045359135140         459.982910963862
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.98   1.99  0.38  1.75  1.26  1.61
+    2 F    9     9.80   1.98  0.42  2.48  1.56  3.35
+    3 H    1     0.54   0.46  0.08
+    4 H    1     0.76   0.50  0.25
+    5 H    1     0.75   0.51  0.23
+    6 Cl  17    17.18   2.00  1.96  5.91  1.10  3.07  0.86  2.27
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.352611      0.000000      6.871388
+     1   0 1 0     -2.563987      0.000000     23.659104
+     1   0 0 1     -1.621063      0.000000     20.273824
+
+     2   2 0 0    -19.371694      0.000000     14.418915
+     2   1 1 0      0.683859      0.000000    -21.506074
+     2   1 0 1     -0.799829      0.000000      9.881562
+     2   0 2 0    -36.912781      0.000000    227.651782
+     2   0 1 1     -4.955630      0.000000     37.057612
+     2   0 0 2    -21.755242      0.000000     40.394643
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.477790   1.021563  -0.725595   -0.003174   0.027081   0.045971
+   2 F      -0.011004   4.413027   1.563702   -0.005172  -0.075882  -0.050001
+   3 H       0.254741   2.127084   0.576604   -0.016459  -0.093223  -0.021046
+   4 H       0.503648   0.986925  -2.347798    0.001007  -0.017183   0.074330
+   5 H      -2.270086   0.779045  -0.260005    0.091405  -0.017258   0.023954
+   6 Cl      0.667580  -1.534151   0.740310   -0.067606   0.176466  -0.073208
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     2
+ neb: final energy  -595.52682555077536     
+ neb: running bead                     3
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.59989256    1.01581040   -1.16343489     2.000
+     2    0.48085879    4.75901562    2.77265658     1.720
+     3   -0.16656277    2.64862360   -0.09782218     1.300
+     4    0.81900573    0.93730368   -2.55182047     1.300
+     5   -2.29116561    0.70042327   -0.15558935     1.300
+     6    0.77290840   -1.83550658    1.22721756     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     22,     0 )       0
+    2 (     28,     0 )       0
+    3 (      8,     0 )       0
+    4 (     12,     0 )       0
+    5 (     13,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      109
+ molecular surface =    105.727 angstrom**2
+ molecular volume  =     65.218 angstrom**3
+ G(cav/disp)       =      1.389 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     544.4s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     544.4s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5890098349  4.09D-05  1.00D-05    544.5
+                 2     -595.5890098282  6.12D-07  3.35D-07    544.7
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5890098282
+ (electrostatic) solvation energy =       595.5890098282 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.589009828193
+      One-electron energy =  -1010.092464794025
+      Two-electron energy =    322.974632412468
+ Nuclear repulsion energy =     84.646574313093
+             COSMO energy =      6.882248240271
+
+        Time for solution =      0.3s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0592
+    2  -25.8082
+    3  -11.2332
+    4  -10.4506
+    5   -7.9141
+    6   -7.9116
+    7   -7.9114
+    8   -1.2349
+    9   -1.0662
+   10   -0.9320
+   11   -0.6829
+   12   -0.5597
+   13   -0.4458
+   14   -0.4261
+   15   -0.4169
+   16   -0.3454
+   17   -0.3449
+   18   -0.3284
+   19    0.1222
+   20    0.2545
+   21    0.3813
+   22    0.4257
+   23    0.7299
+   24    0.8096
+   25    0.8404
+   26    0.8794
+   27    0.9270
+   28    1.0488
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.234918D+00
+              MO Center=  2.5D-01,  2.5D+00,  1.5D+00, r^2= 3.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.828502  2 F  s                 10     -0.253186  2 F  s          
+    11      0.229356  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.066222D+00
+              MO Center=  1.6D-01, -4.3D-01,  2.6D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.472520  6 Cl s                 34      0.396993  6 Cl s          
+    26     -0.379578  6 Cl s                  6      0.358610  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.319850D-01
+              MO Center= -6.1D-02,  1.4D-01, -1.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.540648  1 C  s                 34     -0.366197  6 Cl s          
+    30     -0.330575  6 Cl s                 26      0.275129  6 Cl s          
+     2      0.182592  1 C  s                  1     -0.176138  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.828666D-01
+              MO Center= -2.6D-01,  4.7D-01, -6.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.309202  1 C  px                 7      0.277635  1 C  px         
+     5     -0.254502  1 C  pz                21      0.235272  4 H  s          
+     9     -0.230998  1 C  pz                23     -0.203508  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.596855D-01
+              MO Center= -2.1D-01,  5.5D-01, -2.9D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.316225  1 C  py                 8      0.273593  1 C  py         
+    19      0.236986  3 H  s                 20      0.178418  3 H  s          
+     5      0.172592  1 C  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-4.458075D-01
+              MO Center=  2.3D-01, -6.6D-01,  3.7D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.465887  6 Cl py                36      0.416331  6 Cl py         
+    28     -0.220166  6 Cl py                33     -0.207372  6 Cl pz         
+    37     -0.176746  6 Cl pz                 9      0.163334  1 C  pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.261102D-01
+              MO Center=  4.0D-01, -9.3D-01,  6.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.394753  6 Cl pz                31      0.389592  6 Cl px         
+    37     -0.370636  6 Cl pz                35      0.368319  6 Cl px         
+    29      0.184108  6 Cl pz                32     -0.184029  6 Cl py         
+    27     -0.181775  6 Cl px                36     -0.174989  6 Cl py         
+
+ Vector   15  Occ=2.000000D+00  E=-4.169294D-01
+              MO Center=  3.1D-01, -7.1D-01,  5.3D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.415040  6 Cl px                35      0.392135  6 Cl px         
+    33      0.306866  6 Cl pz                37      0.285724  6 Cl pz         
+    32      0.203893  6 Cl py                27     -0.193510  6 Cl px         
+    36      0.194134  6 Cl py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.454496D-01
+              MO Center=  2.5D-01,  2.5D+00,  1.5D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.618790  2 F  px                12      0.490082  2 F  px         
+    18     -0.169215  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.449365D-01
+              MO Center=  2.6D-01,  2.5D+00,  1.5D+00, r^2= 4.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.534583  2 F  py                13      0.423047  2 F  py         
+    18     -0.326611  2 F  pz                14     -0.259318  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.283653D-01
+              MO Center=  2.1D-01,  2.3D+00,  1.3D+00, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.487397  2 F  pz                14      0.394129  2 F  pz         
+    17      0.327762  2 F  py                20     -0.322823  3 H  s          
+     6      0.283480  1 C  s                 13      0.266329  2 F  py         
+     8      0.209068  1 C  py         
+
+ Vector   19  Occ=0.000000D+00  E= 1.221981D-01
+              MO Center= -1.5D-01,  1.9D-01, -3.1D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.563088  1 C  pz                 8     -0.510090  1 C  py         
+    36     -0.449923  6 Cl py                 7      0.408274  1 C  px         
+    37      0.363380  6 Cl pz                 6      0.318917  1 C  s          
+    34     -0.313049  6 Cl s                  4     -0.240389  1 C  py         
+     5      0.235852  1 C  pz                32     -0.219742  6 Cl py         
+
+ Vector   20  Occ=0.000000D+00  E= 2.544992D-01
+              MO Center= -4.2D-01,  3.9D-01, -6.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.739992  1 C  s                 24     -1.187797  5 H  s          
+    22     -1.119271  4 H  s                  8     -0.330919  1 C  py         
+     9     -0.170226  1 C  pz                 7     -0.153343  1 C  px         
+
+ Vector   21  Occ=0.000000D+00  E= 3.812643D-01
+              MO Center= -3.7D-01,  3.6D-01, -8.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      2.009752  4 H  s                 24     -1.934139  5 H  s          
+     7     -1.489688  1 C  px                 9      1.171685  1 C  pz         
+     3     -0.250509  1 C  px                 5      0.182822  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 4.257434D-01
+              MO Center= -1.1D-01,  1.3D+00, -1.1D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.047248  3 H  s                  6     -1.463707  1 C  s          
+     8     -0.952936  1 C  py                 9     -0.641811  1 C  pz         
+     7     -0.270587  1 C  px                15     -0.225760  2 F  s          
+    18      0.225197  2 F  pz                30     -0.224807  6 Cl s          
+     4     -0.218732  1 C  py                34      0.176691  6 Cl s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.299254D-01
+              MO Center=  5.6D-01, -1.2D+00,  8.0D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.662726  6 Cl s                 34     -1.599648  6 Cl s          
+    32     -0.391202  6 Cl py                26     -0.382648  6 Cl s          
+    36      0.306603  6 Cl py                20      0.278056  3 H  s          
+    33      0.246033  6 Cl pz                31      0.209265  6 Cl px         
+     6     -0.207266  1 C  s                 37     -0.190487  6 Cl pz         
+
+ Vector   24  Occ=0.000000D+00  E= 8.095680D-01
+              MO Center=  2.5D-01, -6.1D-01,  3.9D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.762415  6 Cl pz                37     -0.697381  6 Cl pz         
+    32      0.643308  6 Cl py                36     -0.573434  6 Cl py         
+    31      0.424823  6 Cl px                35     -0.379018  6 Cl px         
+    19      0.248362  3 H  s                  5      0.232869  1 C  pz         
+     9     -0.228288  1 C  pz                 4      0.221764  1 C  py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.403523D-01
+              MO Center=  4.2D-01, -9.6D-01,  6.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.007977  6 Cl px                35     -0.980626  6 Cl px         
+    37      0.704177  6 Cl pz                33     -0.687902  6 Cl pz         
+    24     -0.331155  5 H  s                 27     -0.287686  6 Cl px         
+    22      0.202590  4 H  s                 29      0.196309  6 Cl pz         
+    36     -0.195364  6 Cl py                32      0.169757  6 Cl py         
+
+ Vector   26  Occ=0.000000D+00  E= 8.793503D-01
+              MO Center=  1.2D-01, -3.4D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.170859  6 Cl py                34      0.998563  6 Cl s          
+    32     -0.885252  6 Cl py                 9     -0.701132  1 C  pz         
+    30     -0.703097  6 Cl s                 35     -0.519417  6 Cl px         
+     8      0.503259  1 C  py                37     -0.451353  6 Cl pz         
+     5      0.431272  1 C  pz                31      0.383712  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.270167D-01
+              MO Center= -2.0D-01, -4.4D-02, -3.9D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.069117  1 C  py                37     -0.753309  6 Cl pz         
+    34      0.707842  6 Cl s                  4     -0.552254  1 C  py         
+    33      0.522449  6 Cl pz                35     -0.519310  6 Cl px         
+    30     -0.506391  6 Cl s                 19     -0.455744  3 H  s          
+     7      0.417052  1 C  px                22     -0.368106  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.048813D+00
+              MO Center= -3.3D-01,  4.9D-01, -5.5D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.753965  1 C  py                 4     -0.685019  1 C  py         
+     7     -0.592559  1 C  px                 3      0.530109  1 C  px         
+     6      0.519729  1 C  s                  5      0.452216  1 C  pz         
+    32      0.415809  6 Cl py                36     -0.372358  6 Cl py         
+    30      0.310226  6 Cl s                 33     -0.305966  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   0.39589393 y =   0.61947086 z =   1.14221186
+
+ moments of inertia (a.u.)
+ ------------------
+         673.999743658270          31.653772458991         -33.945996494086
+          31.653772458991         156.331754252869        -106.137442859018
+         -33.945996494086        -106.137442859018         567.233495799155
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.73   1.99  0.39  1.50  1.19  1.66
+    2 F    9     9.85   1.98  0.42  2.47  1.58  3.40
+    3 H    1     0.69   0.45  0.24
+    4 H    1     0.64   0.46  0.18
+    5 H    1     0.62   0.45  0.17
+    6 Cl  17    17.47   2.00  1.96  5.91  1.09  2.96  0.92  2.64
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -1.073835      0.000000     12.229094
+     1   0 1 0     -2.578935      0.000000     22.008742
+     1   0 0 1     -3.501825      0.000000     36.030766
+
+     2   2 0 0    -19.449487      0.000000     20.343792
+     2   1 1 0     -1.570054      0.000000     -8.456357
+     2   1 0 1     -2.660346      0.000000     30.594696
+     2   0 2 0    -41.110117      0.000000    275.684065
+     2   0 1 1    -11.171814      0.000000     70.611544
+     2   0 0 2    -26.671090      0.000000    109.458740
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.599893   1.015810  -1.163435   -0.031311  -0.014119  -0.072363
+   2 F       0.480859   4.759016   2.772657    0.001805   0.001471   0.007940
+   3 H      -0.166563   2.648624  -0.097822   -0.025148  -0.023441  -0.028538
+   4 H       0.819006   0.937304  -2.551820    0.020920   0.020960   0.041921
+   5 H      -2.291166   0.700423  -0.155589    0.046692   0.017706   0.051403
+   6 Cl      0.772908  -1.835507   1.227218   -0.012958  -0.002577  -0.000363
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     3
+ neb: final energy  -595.58900982819330     
+ neb: running bead                     4
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.58782475    1.00059140   -1.09740254     2.000
+     2    1.08464282    6.07368838    3.34420136     1.720
+     3   -0.26408817    2.74896183    0.09214097     1.300
+     4    0.76633303    0.96270859   -2.66807894     1.300
+     5   -2.63782243    0.67839047   -0.76618278     1.300
+     6    0.98443104   -2.63489680    1.48923007     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     23,     0 )       0
+    2 (     31,     0 )       0
+    3 (     15,     0 )       0
+    4 (     12,     0 )       0
+    5 (     16,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      125
+ molecular surface =    117.144 angstrom**2
+ molecular volume  =     71.461 angstrom**3
+ G(cav/disp)       =      1.446 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     544.9s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     544.9s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5802980502  4.08D-05  1.58D-05    544.9
+                 2     -595.5802980557  6.96D-07  3.64D-07    545.1
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5802980557
+ (electrostatic) solvation energy =       595.5802980557 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.580298055691
+      One-electron energy =   -978.586757933045
+      Two-electron energy =    307.373211752944
+ Nuclear repulsion energy =     69.301655548015
+             COSMO energy =      6.331592576394
+
+        Time for solution =      0.2s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0509
+    2  -25.7713
+    3  -11.3147
+    4  -10.4387
+    5   -7.9019
+    6   -7.9004
+    7   -7.9003
+    8   -1.2085
+    9   -1.0162
+   10   -0.9564
+   11   -0.6695
+   12   -0.5885
+   13   -0.4220
+   14   -0.4159
+   15   -0.4151
+   16   -0.3188
+   17   -0.3187
+   18   -0.3125
+   19    0.0383
+   20    0.2503
+   21    0.3099
+   22    0.3384
+   23    0.7149
+   24    0.7936
+   25    0.8142
+   26    0.8761
+   27    0.9351
+   28    0.9992
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.208457D+00
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.840039  2 F  s                 10     -0.254252  2 F  s          
+    11      0.226370  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.016223D+00
+              MO Center=  3.0D-01, -8.7D-01,  4.3D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.498619  6 Cl s                 34      0.452374  6 Cl s          
+    26     -0.402997  6 Cl s                  6      0.309203  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.563913D-01
+              MO Center= -1.3D-01,  1.5D-01, -2.4D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.548226  1 C  s                 34     -0.299568  6 Cl s          
+    30     -0.286850  6 Cl s                 26      0.240130  6 Cl s          
+     2      0.202986  1 C  s                  1     -0.184344  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.694802D-01
+              MO Center= -3.2D-01,  5.0D-01, -7.4D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.346115  1 C  px                 7      0.283097  1 C  px         
+    21      0.238732  4 H  s                  5     -0.231174  1 C  pz         
+    23     -0.203419  5 H  s                  9     -0.187700  1 C  pz         
+
+ Vector   12  Occ=2.000000D+00  E=-5.884569D-01
+              MO Center= -3.4D-01,  7.2D-01, -4.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.295043  1 C  py                19      0.253459  3 H  s          
+     8      0.243185  1 C  py                 5      0.240685  1 C  pz         
+    20      0.199902  3 H  s                  9      0.193976  1 C  pz         
+     3      0.164024  1 C  px                23     -0.150677  5 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-4.219675D-01
+              MO Center=  3.9D-01, -1.1D+00,  5.7D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.442033  6 Cl py                36      0.428876  6 Cl py         
+    33     -0.217718  6 Cl pz                28     -0.210280  6 Cl py         
+    37     -0.211188  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.158773D-01
+              MO Center=  5.2D-01, -1.4D+00,  7.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.477830  6 Cl px                35      0.456433  6 Cl px         
+    33     -0.330088  6 Cl pz                37     -0.315040  6 Cl pz         
+    27     -0.223872  6 Cl px                29      0.154655  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.150736D-01
+              MO Center=  5.1D-01, -1.4D+00,  7.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.397221  6 Cl pz                37      0.379737  6 Cl pz         
+    32      0.303513  6 Cl py                31      0.292161  6 Cl px         
+    36      0.288321  6 Cl py                35      0.279365  6 Cl px         
+    29     -0.186316  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.187850D-01
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 4.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.618798  2 F  px                12      0.483496  2 F  px         
+    18     -0.150478  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.187171D-01
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.461134  2 F  py                18     -0.456417  2 F  pz         
+    13      0.360339  2 F  py                14     -0.356609  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.125102D-01
+              MO Center=  5.6D-01,  3.2D+00,  1.7D+00, r^2= 6.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.432097  2 F  py                18      0.429183  2 F  pz         
+    13      0.335644  2 F  py                14      0.333215  2 F  pz         
+    20     -0.238767  3 H  s                 16      0.192297  2 F  px         
+     6      0.175922  1 C  s          
+
+ Vector   19  Occ=0.000000D+00  E= 3.826217D-02
+              MO Center= -1.2D-01,  1.2D-01, -2.8D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.496492  1 C  py                 9     -0.416971  1 C  pz         
+     6     -0.324040  1 C  s                 36      0.305177  6 Cl py         
+     4      0.284921  1 C  py                 7     -0.269996  1 C  px         
+     5     -0.237543  1 C  pz                32      0.211056  6 Cl py         
+    37     -0.210007  6 Cl pz                 3     -0.153517  1 C  px         
+
+ Vector   20  Occ=0.000000D+00  E= 2.502882D-01
+              MO Center= -5.5D-01,  4.6D-01, -8.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.729498  1 C  s                 24     -1.212289  5 H  s          
+    22     -1.122424  4 H  s                  9     -0.393834  1 C  pz         
+     7     -0.275985  1 C  px                20     -0.201899  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.099336D-01
+              MO Center= -1.7D-01,  1.3D+00, -1.7D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.768916  3 H  s                  6     -0.946480  1 C  s          
+     8     -0.876414  1 C  py                 9     -0.534410  1 C  pz         
+     7     -0.374947  1 C  px                24     -0.296585  5 H  s          
+     4     -0.236141  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 3.384075D-01
+              MO Center= -4.3D-01,  4.4D-01, -1.0D+00, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.686533  4 H  s                 24     -1.526291  5 H  s          
+     7     -1.305261  1 C  px                 9      0.867271  1 C  pz         
+    20     -0.276375  3 H  s                  3     -0.274070  1 C  px         
+     5      0.179740  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.148590D-01
+              MO Center=  5.7D-01, -1.6D+00,  8.5D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.755516  6 Cl s                 34     -1.641851  6 Cl s          
+    26     -0.412285  6 Cl s                 32     -0.251550  6 Cl py         
+    36      0.218110  6 Cl py                 4     -0.169936  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 7.936482D-01
+              MO Center=  2.2D-01, -7.4D-01,  3.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.755147  6 Cl pz                37     -0.680597  6 Cl pz         
+    32      0.521206  6 Cl py                36     -0.461691  6 Cl py         
+     9     -0.405950  1 C  pz                31      0.372380  6 Cl px         
+     5      0.338712  1 C  pz                35     -0.335657  6 Cl px         
+     8     -0.319569  1 C  py                19      0.280000  3 H  s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.141992D-01
+              MO Center=  4.4D-01, -1.1D+00,  6.3D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.003404  6 Cl px                35     -0.921316  6 Cl px         
+    33     -0.567520  6 Cl pz                37      0.526905  6 Cl pz         
+     7     -0.476261  1 C  px                27     -0.291071  6 Cl px         
+     9      0.287342  1 C  pz                21      0.208466  4 H  s          
+    24     -0.195080  5 H  s                  3      0.189826  1 C  px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.760571D-01
+              MO Center=  1.9D-01, -7.4D-01,  2.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -1.076501  6 Cl py                32      1.017363  6 Cl py         
+     9      0.469008  1 C  pz                34     -0.402505  6 Cl s          
+    21      0.378770  4 H  s                 23      0.351575  5 H  s          
+    30      0.340860  6 Cl s                 28     -0.288043  6 Cl py         
+    35      0.265670  6 Cl px                 5     -0.249487  1 C  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.350730D-01
+              MO Center=  2.8D-02, -4.0D-01, -7.7D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -0.745051  6 Cl pz                 8      0.714216  1 C  py         
+    33      0.692291  6 Cl pz                 9      0.528033  1 C  pz         
+    35     -0.503861  6 Cl px                 5     -0.472704  1 C  pz         
+    31      0.465260  6 Cl px                 7      0.442007  1 C  px         
+    19     -0.408448  3 H  s                  3     -0.358045  1 C  px         
+
+ Vector   28  Occ=0.000000D+00  E= 9.991587D-01
+              MO Center= -2.4D-01,  5.2D-01, -5.4D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.938239  1 C  py                 4     -0.785233  1 C  py         
+     9     -0.652968  1 C  pz                 5      0.557433  1 C  pz         
+     7      0.434088  1 C  px                21     -0.336428  4 H  s          
+    32      0.329390  6 Cl py                 6      0.321422  1 C  s          
+    19     -0.298822  3 H  s                 24      0.255606  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.66421558 y =   0.57518689 z =   1.43604861
+
+ moments of inertia (a.u.)
+ ------------------
+        1111.802903984410           0.754911456530         -62.064252083751
+           0.754911456530         207.599931476043        -175.652019741263
+         -62.064252083751        -175.652019741263         979.448589088449
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.41   1.99  0.41  1.39  1.16  1.46
+    2 F    9     9.95   1.98  0.41  2.48  1.60  3.47
+    3 H    1     0.71   0.44  0.27
+    4 H    1     0.65   0.44  0.20
+    5 H    1     0.65   0.44  0.21
+    6 Cl  17    17.65   2.00  1.96  5.91  1.08  2.92  0.95  2.83
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -2.123261      0.000000     20.834587
+     1   0 1 0     -3.278379      0.000000     20.263559
+     1   0 0 1     -4.896958      0.000000     45.488187
+
+     2   2 0 0    -20.169038      0.000000     36.751170
+     2   1 1 0     -5.266371      0.000000      9.887460
+     2   1 0 1     -4.547432      0.000000     61.390695
+     2   0 2 0    -58.241833      0.000000    464.983706
+     2   0 1 1    -17.987976      0.000000    106.673913
+     2   0 0 2    -30.600314      0.000000    153.295775
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.587825   1.000591  -1.097403    0.001212  -0.049030  -0.050250
+   2 F       1.084643   6.073688   3.344201    0.004806   0.010247   0.011216
+   3 H      -0.264088   2.748962   0.092141   -0.017184   0.028748  -0.001685
+   4 H       0.766333   0.962709  -2.668079    0.024592   0.023370  -0.008006
+   5 H      -2.637822   0.678390  -0.766183   -0.026405   0.022259   0.025950
+   6 Cl      0.984431  -2.634897   1.489230    0.012979  -0.035595   0.022776
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     4
+ neb: final energy  -595.58029805569129     
+ neb: running bead                     5
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.55463263    0.95394960   -1.05412479     2.000
+     2    1.04985448    7.51455012    3.51295936     1.720
+     3   -0.03579945    2.94216403    0.39237660     1.300
+     4    0.75067238    0.97635940   -2.68117648     1.300
+     5   -2.67298191    0.37588269   -1.90762258     1.300
+     6    1.01048200   -3.08530055    1.48470443     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     21,     0 )       0
+    2 (     32,     0 )       0
+    3 (     17,     0 )       0
+    4 (     14,     0 )       0
+    5 (     17,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      129
+ molecular surface =    127.919 angstrom**2
+ molecular volume  =     77.184 angstrom**3
+ G(cav/disp)       =      1.500 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     545.3s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     545.3s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5177566267  4.09D-05  1.31D-05    545.4
+                 2     -595.5177566276  2.38D-06  1.72D-06    545.6
+                 3     -595.5177566214  6.54D-07  5.06D-07    545.7
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5177566214
+ (electrostatic) solvation energy =       595.5177566214 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.517756621407
+      One-electron energy =   -962.793472477236
+      Two-electron energy =    299.654650406380
+ Nuclear repulsion energy =     61.673259800021
+             COSMO energy =      5.947805649430
+
+        Time for solution =      0.4s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0450
+    2  -25.7521
+    3  -11.3533
+    4  -10.4325
+    5   -7.8956
+    6   -7.8943
+    7   -7.8943
+    8   -1.1972
+    9   -1.0011
+   10   -0.9377
+   11   -0.6006
+   12   -0.5867
+   13   -0.4125
+   14   -0.4111
+   15   -0.4107
+   16   -0.3064
+   17   -0.3064
+   18   -0.3047
+   19    0.0098
+   20    0.1936
+   21    0.2672
+   22    0.2963
+   23    0.7116
+   24    0.8002
+   25    0.8176
+   26    0.8849
+   27    0.9338
+   28    1.0043
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.197234D+00
+              MO Center=  5.6D-01,  4.0D+00,  1.9D+00, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.842719  2 F  s                 10     -0.254355  2 F  s          
+    11      0.224789  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.001056D+00
+              MO Center=  4.5D-01, -1.4D+00,  6.2D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.543825  6 Cl s                 34      0.508026  6 Cl s          
+    26     -0.442660  6 Cl s                  6      0.200170  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.376580D-01
+              MO Center= -1.6D-01,  3.4D-01, -6.0D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.606306  1 C  s                  2      0.216689  1 C  s          
+     1     -0.199342  1 C  s                 34     -0.195771  6 Cl s          
+    30     -0.184177  6 Cl s                 21      0.160890  4 H  s          
+    26      0.155286  6 Cl s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.005806D-01
+              MO Center= -5.2D-01,  4.1D-01, -7.8D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.389784  1 C  px                 7      0.324477  1 C  px         
+    23     -0.226023  5 H  s                 21      0.198665  4 H  s          
+    24     -0.193554  5 H  s                 22      0.151799  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.867057D-01
+              MO Center= -1.8D-01,  8.3D-01, -3.5D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.328310  1 C  pz                 9      0.288814  1 C  pz         
+    19      0.229144  3 H  s                  4      0.217874  1 C  py         
+    20      0.215482  3 H  s                  8      0.206975  1 C  py         
+
+ Vector   13  Occ=2.000000D+00  E=-4.124536D-01
+              MO Center=  4.3D-01, -1.4D+00,  6.3D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.423695  6 Cl pz                37      0.415856  6 Cl pz         
+    32     -0.298568  6 Cl py                36     -0.299513  6 Cl py         
+    29     -0.200684  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.110556D-01
+              MO Center=  5.3D-01, -1.6D+00,  7.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.561001  6 Cl px                35      0.541146  6 Cl px         
+    27     -0.263487  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-4.106508D-01
+              MO Center=  5.2D-01, -1.6D+00,  7.5D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.422715  6 Cl py                36      0.411260  6 Cl py         
+    33      0.369792  6 Cl pz                37      0.353260  6 Cl pz         
+    28     -0.199470  6 Cl py                29     -0.172865  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.064388D-01
+              MO Center=  5.6D-01,  4.0D+00,  1.9D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.596890  2 F  px                12      0.462369  2 F  px         
+    17     -0.221867  2 F  py                13     -0.171914  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.064223D-01
+              MO Center=  5.6D-01,  4.0D+00,  1.9D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.532948  2 F  pz                14      0.412825  2 F  pz         
+    17     -0.294167  2 F  py                16     -0.231825  2 F  px         
+    13     -0.227931  2 F  py                12     -0.179599  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.047381D-01
+              MO Center=  5.5D-01,  4.0D+00,  1.8D+00, r^2= 5.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.535755  2 F  py                13      0.413523  2 F  py         
+    18      0.347538  2 F  pz                14      0.268157  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 9.849369D-03
+              MO Center= -1.4D-01,  8.2D-02, -2.6D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.491230  1 C  py                 6     -0.416021  1 C  s          
+     9     -0.350688  1 C  pz                 4      0.304412  1 C  py         
+    36      0.266679  6 Cl py                 5     -0.220662  1 C  pz         
+    32      0.204572  6 Cl py                 7     -0.169364  1 C  px         
+    37     -0.164015  6 Cl pz         
+
+ Vector   20  Occ=0.000000D+00  E= 1.936060D-01
+              MO Center= -4.5D-01,  1.0D+00, -2.8D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.228571  1 C  s                 20     -1.063196  3 H  s          
+    24     -0.771689  5 H  s                  8      0.480437  1 C  py         
+     7     -0.280065  1 C  px                22     -0.231092  4 H  s          
+     4      0.183005  1 C  py         
+
+ Vector   21  Occ=0.000000D+00  E= 2.672095D-01
+              MO Center= -8.7D-01,  6.1D-01, -6.2D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.347242  5 H  s                 20     -0.894370  3 H  s          
+     7      0.748689  1 C  px                 9      0.623366  1 C  pz         
+     8      0.578759  1 C  py                 6     -0.397491  1 C  s          
+     3      0.230604  1 C  px                 5      0.188744  1 C  pz         
+     4      0.183130  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 2.962819D-01
+              MO Center=  3.4D-01,  5.1D-01, -1.4D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.904124  4 H  s                  6     -1.068760  1 C  s          
+     9      0.820048  1 C  pz                 7     -0.789009  1 C  px         
+     3     -0.202510  1 C  px                 5      0.202044  1 C  pz         
+    24     -0.200277  5 H  s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.116311D-01
+              MO Center=  5.8D-01, -1.7D+00,  8.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.767632  6 Cl s                 34     -1.641767  6 Cl s          
+    26     -0.417706  6 Cl s                 32     -0.197886  6 Cl py         
+     4     -0.183452  1 C  py                36      0.183655  6 Cl py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.001659D-01
+              MO Center=  2.7D-01, -1.0D+00,  4.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.801265  6 Cl px                35     -0.726614  6 Cl px         
+    33     -0.649238  6 Cl pz                37      0.590232  6 Cl pz         
+     7     -0.458427  1 C  px                 9      0.406060  1 C  pz         
+     3      0.330378  1 C  px                21      0.318464  4 H  s          
+     5     -0.275228  1 C  pz                27     -0.233449  6 Cl px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.175688D-01
+              MO Center=  4.6D-01, -1.4D+00,  6.5D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.725003  6 Cl pz                37     -0.674910  6 Cl pz         
+    32      0.665880  6 Cl py                31      0.635682  6 Cl px         
+    36     -0.616765  6 Cl py                35     -0.591791  6 Cl px         
+     9     -0.224439  1 C  pz                29     -0.209970  6 Cl pz         
+    28     -0.192928  6 Cl py                27     -0.184089  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.848937D-01
+              MO Center=  4.0D-01, -1.3D+00,  5.6D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.965461  6 Cl py                36     -0.940388  6 Cl py         
+    33     -0.528374  6 Cl pz                37      0.511109  6 Cl pz         
+    31     -0.390478  6 Cl px                35      0.381165  6 Cl px         
+    28     -0.276945  6 Cl py                30      0.238694  6 Cl s          
+    34     -0.238995  6 Cl s                  4     -0.210923  1 C  py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.338372D-01
+              MO Center= -1.4D-01, -1.3D-01, -2.5D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.870049  1 C  px                 9     -0.845804  1 C  pz         
+    35     -0.552222  6 Cl px                 5      0.533271  1 C  pz         
+     3     -0.524206  1 C  px                31      0.514156  6 Cl px         
+    37      0.465863  6 Cl pz                21     -0.458153  4 H  s          
+    33     -0.448842  6 Cl pz                 6      0.243940  1 C  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.004347D+00
+              MO Center= -3.7D-01,  7.3D-01, -6.6D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.736628  1 C  pz                 4      0.630129  1 C  py         
+     7      0.611664  1 C  px                 8     -0.614622  1 C  py         
+     3     -0.516166  1 C  px                 5     -0.509787  1 C  pz         
+    34     -0.494804  6 Cl s                 23      0.416017  5 H  s          
+    30      0.375867  6 Cl s                 19      0.313293  3 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.67620577 y =   0.73416277 z =   1.47527449
+
+ moments of inertia (a.u.)
+ ------------------
+        1575.031984596369           0.117720283002         -63.818317432969
+           0.117720283002         222.349250371048        -252.354031746479
+         -63.818317432969        -252.354031746479        1425.804268496428
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.34   1.99  0.40  1.28  1.21  1.47
+    2 F    9     9.99   1.98  0.41  2.48  1.61  3.51
+    3 H    1     0.66   0.33  0.33
+    4 H    1     0.66   0.45  0.21
+    5 H    1     0.65   0.37  0.28
+    6 Cl  17    17.70   2.00  1.96  5.91  1.08  2.91  0.95  2.88
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -2.169319      0.000000     21.340980
+     1   0 1 0     -4.359910      0.000000     25.198945
+     1   0 0 1     -5.443554      0.000000     46.335438
+
+     2   2 0 0    -20.576256      0.000000     36.833333
+     2   1 1 0     -5.810976      0.000000     14.451087
+     2   1 0 1     -3.597180      0.000000     65.277626
+     2   0 2 0    -80.044529      0.000000    685.251538
+     2   0 1 1    -23.702959      0.000000    151.497984
+     2   0 0 2    -31.594106      0.000000    166.190619
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.554633   0.953950  -1.054125    0.025196  -0.057268   0.011117
+   2 F       1.049854   7.514550   3.512959    0.001193   0.005495   0.003898
+   3 H      -0.035799   2.942164   0.392377    0.024883   0.081434   0.036062
+   4 H       0.750672   0.976359  -2.681176    0.000647   0.016503  -0.023766
+   5 H      -2.672982   0.375883  -1.907623   -0.065814  -0.010750  -0.049643
+   6 Cl      1.010482  -3.085301   1.484704    0.013895  -0.035414   0.022332
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     5
+ neb: final energy  -595.51775662140653     
+ neb: running bead                     6
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.64586241    0.91592818   -1.17825790     2.000
+     2    1.59722698    8.65342266    4.16013076     1.720
+     3    0.20436083    3.34966048    0.59444470     1.300
+     4    0.77032778    1.00027823   -2.71700518     1.300
+     5   -3.02394789   -0.03442198   -2.31622500     1.300
+     6    1.54493420   -4.07380596    1.75396629     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     22,     0 )       0
+    4 (     12,     0 )       0
+    5 (     20,     0 )       0
+    6 (     30,     0 )       0
+ number of -cosmo- surface points =      142
+ molecular surface =    142.337 angstrom**2
+ molecular volume  =     85.654 angstrom**3
+ G(cav/disp)       =      1.572 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     545.9s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     545.9s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.3738646068  4.11D-05  1.50D-05    546.0
+                 2     -595.3738646125  1.94D-06  8.65D-07    546.2
+                 3     -595.3738646047  3.04D-07  1.62D-07    546.3
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.3738646047
+ (electrostatic) solvation energy =       595.3738646047 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.373864604677
+      One-electron energy =   -943.151179863666
+      Two-electron energy =    290.300424103996
+ Nuclear repulsion energy =     51.541693767408
+             COSMO energy =      5.935197387585
+
+        Time for solution =      0.4s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9929
+    2  -25.7450
+    3  -11.3986
+    4  -10.3816
+    5   -7.8446
+    6   -7.8443
+    7   -7.8442
+    8   -1.1927
+    9   -0.9561
+   10   -0.9291
+   11   -0.5823
+   12   -0.5338
+   13   -0.3768
+   14   -0.3752
+   15   -0.3734
+   16   -0.3016
+   17   -0.3016
+   18   -0.3013
+   19   -0.0292
+   20    0.0699
+   21    0.1776
+   22    0.2825
+   23    0.7115
+   24    0.8252
+   25    0.8366
+   26    0.8564
+   27    0.9056
+   28    0.9927
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.192688D+00
+              MO Center=  8.5D-01,  4.6D+00,  2.2D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843329  2 F  s                 10     -0.254356  2 F  s          
+    11      0.224311  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.561277D-01
+              MO Center=  7.7D-01, -2.0D+00,  8.4D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.546487  6 Cl s                 34      0.545287  6 Cl s          
+    26     -0.454913  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.290941D-01
+              MO Center= -1.3D-01,  3.9D-01, -8.0D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.619671  1 C  s                  2      0.229659  1 C  s          
+     1     -0.204581  1 C  s                 21      0.191393  4 H  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.823405D-01
+              MO Center= -5.8D-01,  3.9D-01, -8.0D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.360080  1 C  px                 7      0.312569  1 C  px         
+     6     -0.234399  1 C  s                 21      0.218261  4 H  s          
+    24     -0.193514  5 H  s                  5     -0.183609  1 C  pz         
+    22      0.172838  4 H  s                 23     -0.168363  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.337533D-01
+              MO Center= -2.9D-01,  8.3D-01, -3.8D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.304578  1 C  pz                 5      0.287964  1 C  pz         
+     8      0.244126  1 C  py                20      0.245230  3 H  s          
+     4      0.210422  1 C  py                19      0.187672  3 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-3.768192D-01
+              MO Center=  8.2D-01, -2.2D+00,  9.3D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.511312  6 Cl px                31      0.495701  6 Cl px         
+    27     -0.236034  6 Cl px                36      0.200128  6 Cl py         
+    32      0.192288  6 Cl py                37     -0.176502  6 Cl pz         
+    33     -0.170046  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-3.752344D-01
+              MO Center=  8.1D-01, -2.1D+00,  9.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.546205  6 Cl pz                33      0.528982  6 Cl pz         
+    29     -0.251998  6 Cl pz                35      0.159873  6 Cl px         
+    31      0.153229  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.733948D-01
+              MO Center=  7.8D-01, -2.1D+00,  8.8D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.528407  6 Cl py                32      0.506326  6 Cl py         
+    28     -0.241888  6 Cl py                35     -0.210114  6 Cl px         
+    31     -0.200900  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.016178D-01
+              MO Center=  8.5D-01,  4.6D+00,  2.2D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.498301  2 F  px                12      0.384906  2 F  px         
+    17     -0.312765  2 F  py                18      0.281427  2 F  pz         
+    13     -0.241596  2 F  py                14      0.217382  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.016161D-01
+              MO Center=  8.5D-01,  4.6D+00,  2.2D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.472698  2 F  pz                16     -0.397929  2 F  px         
+    14      0.365129  2 F  pz                12     -0.307377  2 F  px         
+    17     -0.208651  2 F  py                13     -0.161173  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.013192D-01
+              MO Center=  8.4D-01,  4.6D+00,  2.2D+00, r^2= 4.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.532740  2 F  py                13      0.411282  2 F  py         
+    18      0.350162  2 F  pz                14      0.270323  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-2.922189D-02
+              MO Center= -2.9D-01,  4.2D-01, -4.1D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8     -0.412243  1 C  py                 6      0.407973  1 C  s          
+     9      0.338359  1 C  pz                20     -0.306734  3 H  s          
+     4     -0.268022  1 C  py                24     -0.234659  5 H  s          
+     5      0.230998  1 C  pz                 7      0.152132  1 C  px         
+
+ Vector   20  Occ=0.000000D+00  E= 6.988573D-02
+              MO Center= -3.8D-01,  1.0D+00, -3.0D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.732800  3 H  s                  6     -0.609657  1 C  s          
+    24      0.466251  5 H  s                  8     -0.460143  1 C  py         
+     4     -0.251457  1 C  py                 7      0.248363  1 C  px         
+    19      0.190018  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 1.775966D-01
+              MO Center= -9.6D-01,  4.3D-01, -8.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.033157  5 H  s                 20     -0.583681  3 H  s          
+     7      0.558516  1 C  px                 9      0.468432  1 C  pz         
+     8      0.426308  1 C  py                 6     -0.341542  1 C  s          
+     3      0.250628  1 C  px                 5      0.200456  1 C  pz         
+     4      0.197830  1 C  py                23      0.157311  5 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 2.825234D-01
+              MO Center=  3.9D-01,  5.3D-01, -1.4D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.894907  4 H  s                  6     -1.185639  1 C  s          
+     7     -0.755584  1 C  px                 9      0.753734  1 C  pz         
+     3     -0.211664  1 C  px                 5      0.193406  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.115197D-01
+              MO Center=  6.7D-01, -1.8D+00,  7.0D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.721589  6 Cl s                 34     -1.579764  6 Cl s          
+    26     -0.413092  6 Cl s                  4     -0.289603  1 C  py         
+     5      0.184409  1 C  pz                 8      0.159455  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.252238D-01
+              MO Center=  6.1D-01, -1.7D+00,  6.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.796593  6 Cl py                36     -0.703003  6 Cl py         
+    33     -0.583049  6 Cl pz                37      0.517585  6 Cl pz         
+    30     -0.499703  6 Cl s                 34      0.482344  6 Cl s          
+     4     -0.417690  1 C  py                 8      0.288257  1 C  py         
+     7     -0.262420  1 C  px                 3      0.242177  1 C  px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.365547D-01
+              MO Center=  3.8D-01, -1.2D+00,  3.8D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.781193  6 Cl px                35     -0.713699  6 Cl px         
+     9      0.605404  1 C  pz                33     -0.564350  6 Cl pz         
+    37      0.520840  6 Cl pz                 7     -0.505680  1 C  px         
+     5     -0.430737  1 C  pz                21      0.336294  4 H  s          
+     3      0.305472  1 C  px                27     -0.227718  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.563930D-01
+              MO Center=  7.8D-01, -2.1D+00,  8.7D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.725266  6 Cl px                32      0.708156  6 Cl py         
+    33      0.678481  6 Cl pz                35     -0.675349  6 Cl px         
+    36     -0.658556  6 Cl py                37     -0.631644  6 Cl pz         
+    27     -0.210287  6 Cl px                28     -0.205376  6 Cl py         
+    29     -0.196718  6 Cl pz                 9     -0.175088  1 C  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.056164D-01
+              MO Center=  2.6D-02, -5.1D-01,  3.5D-02, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.840228  1 C  pz                 7     -0.736558  1 C  px         
+    33      0.542977  6 Cl pz                 5     -0.539496  1 C  pz         
+    31     -0.530491  6 Cl px                37     -0.521500  6 Cl pz         
+    35      0.512900  6 Cl px                21      0.447016  4 H  s          
+     3      0.443860  1 C  px                 6     -0.244677  1 C  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.926572D-01
+              MO Center= -3.8D-01,  6.4D-01, -4.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20     -0.933536  3 H  s                 24      0.895661  5 H  s          
+     7      0.881998  1 C  px                 8      0.858243  1 C  py         
+     9      0.643768  1 C  pz                 4     -0.589263  1 C  py         
+     3     -0.569539  1 C  px                19      0.480338  3 H  s          
+     5     -0.447995  1 C  pz                23     -0.370236  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   1.08063346 y =   0.54043930 z =   1.76483721
+
+ moments of inertia (a.u.)
+ ------------------
+        2256.564434814180           3.318748735912        -103.624247675838
+           3.318748735912         317.586153237165        -354.662078098754
+        -103.624247675838        -354.662078098754        2071.434839334557
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.25   1.99  0.41  1.14  1.28  1.43
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.51
+    3 H    1     0.58   0.21  0.37
+    4 H    1     0.65   0.46  0.19
+    5 H    1     0.60   0.26  0.34
+    6 Cl  17    17.93   2.00  1.96  5.91  1.05  2.92  0.99  3.10
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -3.631043      0.000000     34.714490
+     1   0 1 0     -3.504947      0.000000     18.437188
+     1   0 0 1     -7.056690      0.000000     55.750271
+
+     2   2 0 0    -22.710520      0.000000     75.818433
+     2   1 1 0     -7.404850      0.000000     15.409155
+     2   1 0 1     -6.853340      0.000000    115.466615
+     2   0 2 0   -106.052434      0.000000    973.321243
+     2   0 1 1    -29.494255      0.000000    195.401875
+     2   0 0 2    -37.197379      0.000000    229.489083
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.645862   0.915928  -1.178258    0.042778  -0.064107  -0.010336
+   2 F       1.597227   8.653423   4.160131    0.000229   0.000836   0.000561
+   3 H       0.204361   3.349660   0.594445    0.032838   0.084245   0.040422
+   4 H       0.770328   1.000278  -2.717005    0.000267   0.016334  -0.013812
+   5 H      -3.023948  -0.034422  -2.316225   -0.080474  -0.024563  -0.056214
+   6 Cl      1.544934  -4.073806   1.753966    0.004362  -0.012746   0.039378
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     6
+ neb: final energy  -595.37386460467667     
+ neb: running bead                     7
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.61765713    0.84258312   -1.23714136     2.000
+     2    1.93735743    9.87077245    4.93565070     1.720
+     3    0.35355911    3.73648141    0.91547378     1.300
+     4    0.76651017    0.98068338   -2.72801318     1.300
+     5   -3.33265772   -0.06619610   -2.80234970     1.300
+     6    2.00704348   -4.98939803    2.45912276     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     27,     0 )       0
+    2 (     32,     0 )       0
+    3 (     23,     0 )       0
+    4 (     12,     0 )       0
+    5 (     21,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      147
+ molecular surface =    152.984 angstrom**2
+ molecular volume  =     91.775 angstrom**3
+ G(cav/disp)       =      1.625 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     546.5s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     546.5s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.2636994730  7.35D-05  3.22D-05    546.5
+                 2     -595.2636994716  8.57D-06  4.15D-06    546.8
+                 3     -595.2636994710  2.21D-06  1.25D-06    546.9
+                 4     -595.2636994810  7.21D-07  5.51D-07    547.0
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.2636994810
+ (electrostatic) solvation energy =       595.2636994810 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.263699481027
+      One-electron energy =   -929.070548597414
+      Two-electron energy =    283.485786554148
+ Nuclear repulsion energy =     44.295682955464
+             COSMO energy =      6.025379606776
+
+        Time for solution =      0.5s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9801
+    2  -25.7452
+    3  -11.3859
+    4  -10.3695
+    5   -7.8324
+    6   -7.8324
+    7   -7.8324
+    8   -1.1932
+    9   -0.9475
+   10   -0.9106
+   11   -0.5437
+   12   -0.4624
+   13   -0.3697
+   14   -0.3695
+   15   -0.3688
+   16   -0.3021
+   17   -0.3021
+   18   -0.3021
+   19   -0.0549
+   20    0.0372
+   21    0.1101
+   22    0.3029
+   23    0.7239
+   24    0.8325
+   25    0.8596
+   26    0.8650
+   27    0.8894
+   28    0.9762
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.193223D+00
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843398  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224245  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.475133D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 8.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.564190  6 Cl s                 30      0.554923  6 Cl s          
+    26     -0.465159  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.106145D-01
+              MO Center= -9.4D-02,  4.8D-01, -9.5D-01, r^2= 8.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.615098  1 C  s                  2      0.238332  1 C  s          
+    21      0.220168  4 H  s                  1     -0.206776  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.436855D-01
+              MO Center= -5.7D-01,  4.3D-01, -7.3D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.359050  1 C  s                  3     -0.326110  1 C  px         
+     7     -0.283226  1 C  px                 5      0.237254  1 C  pz         
+    21     -0.218954  4 H  s                 24      0.190466  5 H  s          
+     9      0.183025  1 C  pz                22     -0.178974  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-4.623881D-01
+              MO Center= -4.2D-01,  7.5D-01, -4.9D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.303514  1 C  pz                20      0.268241  3 H  s          
+     5      0.257074  1 C  pz                 8      0.226844  1 C  py         
+    24     -0.219463  5 H  s                  7      0.192290  1 C  px         
+     4      0.178277  1 C  py                19      0.157198  3 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-3.696670D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.432404  6 Cl pz                33      0.410656  6 Cl pz         
+    35     -0.388999  6 Cl px                31     -0.369976  6 Cl px         
+    29     -0.196428  6 Cl pz                27      0.176911  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-3.695392D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.350793  6 Cl py                35      0.336992  6 Cl px         
+    32      0.333652  6 Cl py                31      0.320469  6 Cl px         
+    37      0.319079  6 Cl pz                33      0.303437  6 Cl pz         
+    28     -0.159542  6 Cl py                27     -0.153244  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.687624D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.463090  6 Cl py                32      0.438763  6 Cl py         
+    35     -0.271069  6 Cl px                31     -0.257233  6 Cl px         
+    37     -0.223067  6 Cl pz                28     -0.209990  6 Cl py         
+    33     -0.210797  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.021100D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.412491  2 F  pz                16      0.394950  2 F  px         
+    14      0.318501  2 F  pz                17     -0.315163  2 F  py         
+    12      0.304957  2 F  px                13     -0.243353  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.021097D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.508847  2 F  px                12      0.392903  2 F  px         
+    18     -0.385986  2 F  pz                14     -0.298037  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.020926D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.555494  2 F  py                13      0.428900  2 F  py         
+    18      0.326074  2 F  pz                14      0.251761  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-5.494069D-02
+              MO Center= -3.5D-01,  9.1D-01, -2.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.526871  3 H  s                  6     -0.444477  1 C  s          
+    24      0.361281  5 H  s                  9     -0.252862  1 C  pz         
+     8      0.234508  1 C  py                19      0.203936  3 H  s          
+     5     -0.199254  1 C  pz                 4      0.150954  1 C  py         
+
+ Vector   20  Occ=0.000000D+00  E= 3.724919D-02
+              MO Center= -2.8D-01,  7.7D-01, -4.4D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.598050  1 C  py                20     -0.464825  3 H  s          
+     4      0.357876  1 C  py                 7     -0.242650  1 C  px         
+     6      0.214103  1 C  s                 24     -0.213030  5 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 1.101409D-01
+              MO Center= -9.9D-01,  3.9D-01, -9.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.824576  5 H  s                  7      0.476446  1 C  px         
+     9      0.398504  1 C  pz                20     -0.394369  3 H  s          
+     3      0.269115  1 C  px                 8      0.260727  1 C  py         
+     6     -0.247215  1 C  s                  5      0.215023  1 C  pz         
+    23      0.189107  5 H  s                  4      0.156339  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 3.028770D-01
+              MO Center=  4.2D-01,  5.2D-01, -1.5D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.987797  4 H  s                  6     -1.292343  1 C  s          
+     9      0.785010  1 C  pz                 7     -0.745204  1 C  px         
+     3     -0.202489  1 C  px                 5      0.193531  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.239285D-01
+              MO Center=  9.8D-01, -2.5D+00,  1.2D+00, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.815961  6 Cl s                 34     -1.673076  6 Cl s          
+    26     -0.434044  6 Cl s                  4     -0.170289  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.325324D-01
+              MO Center=  7.6D-01, -2.0D+00,  8.9D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.825268  6 Cl py                36     -0.749264  6 Cl py         
+    33     -0.513539  6 Cl pz                37      0.466175  6 Cl pz         
+     4     -0.435307  1 C  py                31     -0.375481  6 Cl px         
+    35      0.340929  6 Cl px                 8      0.331147  1 C  py         
+     5      0.308000  1 C  pz                30     -0.305908  6 Cl s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.596207D-01
+              MO Center=  7.7D-01, -2.0D+00,  9.1D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.824268  6 Cl px                35     -0.763575  6 Cl px         
+    33     -0.745646  6 Cl pz                37      0.690919  6 Cl pz         
+     7     -0.446429  1 C  px                 9      0.427986  1 C  pz         
+     3      0.277732  1 C  px                21      0.272757  4 H  s          
+     5     -0.251221  1 C  pz                27     -0.239412  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.650135D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.756155  6 Cl py                33      0.712444  6 Cl pz         
+    36     -0.702679  6 Cl py                31      0.684559  6 Cl px         
+    37     -0.662035  6 Cl pz                35     -0.636125  6 Cl px         
+    28     -0.219416  6 Cl py                29     -0.206734  6 Cl pz         
+    27     -0.198643  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 8.893969D-01
+              MO Center= -9.2D-02, -2.1D-01, -1.7D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.884172  1 C  px                 9     -0.870392  1 C  pz         
+     3     -0.534786  1 C  px                21     -0.536360  4 H  s          
+     5      0.510424  1 C  pz                31      0.460006  6 Cl px         
+    35     -0.433377  6 Cl px                 6      0.355923  1 C  s          
+    33     -0.327014  6 Cl pz                37      0.307587  6 Cl pz         
+
+ Vector   28  Occ=0.000000D+00  E= 9.762251D-01
+              MO Center=  5.2D-02, -4.1D-01, -1.2D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.774374  1 C  py                 8     -0.721281  1 C  py         
+    32      0.523943  6 Cl py                36     -0.518819  6 Cl py         
+     3     -0.365245  1 C  px                 7      0.361644  1 C  px         
+    33     -0.346047  6 Cl pz                37      0.342538  6 Cl pz         
+     5     -0.340530  1 C  pz                 9      0.322326  1 C  pz         
+
+
+ center of mass
+ --------------
+ x =   1.41104339 y =   0.40373154 z =   2.32300015
+
+ moments of inertia (a.u.)
+ ------------------
+        3070.499886943939          30.102077664381        -144.915222992988
+          30.102077664381         427.905177339772        -420.250446508815
+        -144.915222992988        -420.250446508815        2825.187047949135
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.19   1.99  0.43  1.08  1.32  1.37
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.53   0.15  0.38
+    4 H    1     0.66   0.48  0.18
+    5 H    1     0.63   0.21  0.42
+    6 Cl  17    17.99   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -4.500283      0.000000     45.637425
+     1   0 1 0     -3.167887      0.000000     13.723653
+     1   0 0 1     -8.705447      0.000000     74.188206
+
+     2   2 0 0    -25.220433      0.000000    116.368136
+     2   1 1 0     -8.207264      0.000000      1.042784
+     2   1 0 1    -11.204579      0.000000    182.120375
+     2   0 2 0   -136.029660      0.000000   1319.276009
+     2   0 1 1    -35.730872      0.000000    224.562418
+     2   0 0 2    -46.392177      0.000000    347.366096
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.617657   0.842583  -1.237141    0.095969  -0.060941  -0.016289
+   2 F       1.937357   9.870772   4.935651    0.000039   0.000113   0.000104
+   3 H       0.353559   3.736481   0.915474    0.023368   0.069126   0.035306
+   4 H       0.766510   0.980683  -2.728013   -0.044674   0.010272   0.036055
+   5 H      -3.332658  -0.066196  -2.802350   -0.075570  -0.016729  -0.056574
+   6 Cl      2.007043  -4.989398   2.459123    0.000869  -0.001841   0.001397
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     7
+ neb: final energy  -595.26369948102672     
+ neb: running bead                     8
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.60060368    0.80281636   -1.25396439     2.000
+     2    2.33803042   11.10815927    5.74359951     1.720
+     3    0.49253310    4.16805884    1.19663666     1.300
+     4    0.71000104    1.02864113   -2.82481547     1.300
+     5   -3.67036364   -0.18302121   -3.34253439     1.300
+     6    2.39469143   -5.90667334    3.12506830     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     27,     0 )       0
+    2 (     32,     0 )       0
+    3 (     27,     0 )       0
+    4 (     14,     0 )       0
+    5 (     23,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      155
+ molecular surface =    161.561 angstrom**2
+ molecular volume  =     96.648 angstrom**3
+ G(cav/disp)       =      1.668 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     547.2s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     547.2s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.1676177788  1.65D-05  4.98D-06    547.3
+                 2     -595.1676177918  6.91D-07  4.59D-07    547.5
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.1676177918
+ (electrostatic) solvation energy =       595.1676177918 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.167617791759
+      One-electron energy =   -918.408336824554
+      Two-electron energy =    278.313300277319
+ Nuclear repulsion energy =     38.827199475072
+             COSMO energy =      6.100219280404
+
+        Time for solution =      0.2s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9778
+    2  -25.7449
+    3  -11.3638
+    4  -10.3674
+    5   -7.8303
+    6   -7.8303
+    7   -7.8303
+    8   -1.1930
+    9   -0.9462
+   10   -0.8893
+   11   -0.5089
+   12   -0.3981
+   13   -0.3683
+   14   -0.3683
+   15   -0.3683
+   16   -0.3019
+   17   -0.3019
+   18   -0.3019
+   19   -0.0881
+   20    0.0378
+   21    0.0576
+   22    0.3026
+   23    0.7296
+   24    0.8595
+   25    0.8666
+   26    0.8668
+   27    0.9033
+   28    0.9492
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.192985D+00
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.461849D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 8.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.565236  6 Cl s                 30      0.554648  6 Cl s          
+    26     -0.465345  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.892836D-01
+              MO Center= -6.4D-02,  4.8D-01, -1.0D+00, r^2= 8.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.602309  1 C  s                  2      0.240339  1 C  s          
+    21      0.227877  4 H  s                  1     -0.205218  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.088650D-01
+              MO Center= -4.7D-01,  4.6D-01, -6.2D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.456373  1 C  s                  5      0.296748  1 C  pz         
+     3     -0.276679  1 C  px                 9      0.246300  1 C  pz         
+     7     -0.238852  1 C  px                21     -0.218341  4 H  s          
+    22     -0.201419  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-3.981474D-01
+              MO Center= -6.5D-01,  6.0D-01, -7.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.334186  5 H  s                  9     -0.278772  1 C  pz         
+    20     -0.259789  3 H  s                  7     -0.243976  1 C  px         
+     5     -0.210525  1 C  pz                 8     -0.210358  1 C  py         
+     3     -0.179817  1 C  px                23      0.166790  5 H  s          
+     4     -0.152360  1 C  py         
+
+ Vector   13  Occ=2.000000D+00  E=-3.683092D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.480762  6 Cl px                31      0.455884  6 Cl px         
+    37     -0.323883  6 Cl pz                33     -0.307153  6 Cl pz         
+    27     -0.218136  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-3.682989D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.425670  6 Cl pz                33      0.403607  6 Cl pz         
+    35      0.315980  6 Cl px                31      0.299609  6 Cl px         
+    36      0.241563  6 Cl py                32      0.229191  6 Cl py         
+    29     -0.193126  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-3.682778D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.526841  6 Cl py                32      0.499260  6 Cl py         
+    28     -0.238924  6 Cl py                37     -0.230939  6 Cl pz         
+    33     -0.218746  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.018766D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.495052  2 F  py                18      0.384827  2 F  pz         
+    13      0.382235  2 F  py                14      0.297129  2 F  pz         
+    16      0.179741  2 F  px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.018692D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.523788  2 F  pz                14      0.404429  2 F  pz         
+    17     -0.336489  2 F  py                13     -0.259811  2 F  py         
+    16     -0.194659  2 F  px                12     -0.150301  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.018690D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.596047  2 F  px                12      0.460222  2 F  px         
+    17     -0.259176  2 F  py                13     -0.200116  2 F  py         
+
+ Vector   19  Occ=0.000000D+00  E=-8.809028D-02
+              MO Center= -3.6D-01,  1.3D+00, -1.3D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.597085  3 H  s                 24      0.395486  5 H  s          
+     6     -0.328487  1 C  s                 19      0.251689  3 H  s          
+
+ Vector   20  Occ=0.000000D+00  E= 3.782265D-02
+              MO Center= -2.5D-01,  6.1D-01, -5.2D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.655191  1 C  py                 4      0.397489  1 C  py         
+    20     -0.318188  3 H  s                  7     -0.198065  1 C  px         
+
+ Vector   21  Occ=0.000000D+00  E= 5.758822D-02
+              MO Center= -9.7D-01,  3.7D-01, -1.0D+00, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.659675  5 H  s                  7      0.456962  1 C  px         
+     9      0.364140  1 C  pz                 3      0.292608  1 C  px         
+    20     -0.288118  3 H  s                  5      0.226288  1 C  pz         
+    23      0.194720  5 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 3.026431D-01
+              MO Center=  3.8D-01,  5.4D-01, -1.5D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.957996  4 H  s                  6     -1.270448  1 C  s          
+     9      0.814018  1 C  pz                 7     -0.680249  1 C  px         
+     5      0.212535  1 C  pz                 3     -0.190966  1 C  px         
+
+ Vector   23  Occ=0.000000D+00  E= 7.296391D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.858419  6 Cl s                 34     -1.713872  6 Cl s          
+    26     -0.443685  6 Cl s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.595183D-01
+              MO Center=  1.1D+00, -2.8D+00,  1.5D+00, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.932113  6 Cl py                36     -0.862633  6 Cl py         
+    33     -0.579185  6 Cl pz                37      0.536001  6 Cl pz         
+    31     -0.446216  6 Cl px                35      0.412964  6 Cl px         
+    28     -0.270831  6 Cl py                 4     -0.258400  1 C  py         
+     9     -0.210593  1 C  pz                 8      0.207889  1 C  py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.665913D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.942495  6 Cl px                35     -0.875543  6 Cl px         
+    33     -0.811690  6 Cl pz                37      0.754028  6 Cl pz         
+    27     -0.273522  6 Cl px                29      0.235562  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.668018D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.769181  6 Cl py                33      0.726694  6 Cl pz         
+    36     -0.714616  6 Cl py                37     -0.675141  6 Cl pz         
+    31      0.662404  6 Cl px                35     -0.615411  6 Cl px         
+    28     -0.223217  6 Cl py                29     -0.210888  6 Cl pz         
+    27     -0.192231  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.033375D-01
+              MO Center= -3.6D-01,  3.3D-01, -5.1D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     -0.984643  1 C  pz                 7      0.926240  1 C  px         
+    21     -0.594360  4 H  s                  3     -0.589460  1 C  px         
+     5      0.578234  1 C  pz                 6      0.400419  1 C  s          
+    22     -0.271434  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.491592D-01
+              MO Center= -1.6D-01,  8.1D-02, -4.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.900197  1 C  py                 8     -0.777436  1 C  py         
+     3     -0.447079  1 C  px                 7      0.429171  1 C  px         
+     5     -0.304970  1 C  pz                32      0.276362  6 Cl py         
+    36     -0.266931  6 Cl py                 9      0.249086  1 C  pz         
+    33     -0.190210  6 Cl pz                37      0.183698  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   1.71710122 y =   0.27792702 z =   2.87490911
+
+ moments of inertia (a.u.)
+ ------------------
+        4022.913603060130          36.439399268882        -196.217220349042
+          36.439399268882         557.269978092219        -502.141646193046
+        -196.217220349042        -502.141646193046        3704.896712172454
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.18   1.99  0.45  1.03  1.37  1.33
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.43   0.11  0.32
+    4 H    1     0.70   0.48  0.22
+    5 H    1     0.70   0.18  0.51
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -5.105244      0.000000     55.680576
+     1   0 1 0     -2.800492      0.000000      9.390564
+     1   0 0 1     -9.984449      0.000000     92.324057
+
+     2   2 0 0    -28.572353      0.000000    163.067384
+     2   1 1 0    -10.268098      0.000000     -6.156341
+     2   1 0 1    -16.901001      0.000000    263.450047
+     2   0 2 0   -168.680657      0.000000   1725.961649
+     2   0 1 1    -43.085855      0.000000    257.061951
+     2   0 0 2    -57.817998      0.000000    492.941918
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.600604   0.802816  -1.253964    0.055064  -0.045158   0.025678
+   2 F       2.338030  11.108159   5.743600    0.000027   0.000061   0.000067
+   3 H       0.492533   4.168059   1.196637    0.013876   0.049164   0.024500
+   4 H       0.710001   1.028641  -2.824815   -0.007238   0.009356  -0.001257
+   5 H      -3.670364  -0.183021  -3.342534   -0.061758  -0.013124  -0.049306
+   6 Cl      2.394691  -5.906673   3.125068    0.000029  -0.000297   0.000319
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     8
+ neb: final energy  -595.16761779175863     
+ neb: running bead                     9
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.57949317    0.75741477   -1.26672660     2.000
+     2    2.69855786   12.54988132    6.47678432     1.720
+     3    0.62159098    4.69120402    1.47066617     1.300
+     4    0.65253301    1.06707292   -2.93308901     1.300
+     5   -3.99625297   -0.34727755   -3.85947793     1.300
+     6    2.63126128   -6.82301903    3.47570510     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     29,     0 )       0
+    4 (     15,     0 )       0
+    5 (     27,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      161
+ molecular surface =    168.125 angstrom**2
+ molecular volume  =    100.158 angstrom**3
+ G(cav/disp)       =      1.701 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     547.7s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     547.7s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.0967962654  1.16D-05  5.04D-06    547.7
+                 2     -595.0967962658  9.61D-07  8.85D-07    547.9
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.0967962658
+ (electrostatic) solvation energy =       595.0967962658 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.096796265797
+      One-electron energy =   -910.236249532754
+      Two-electron energy =    274.308059584790
+ Nuclear repulsion energy =     34.756008328762
+             COSMO energy =      6.075385353405
+
+        Time for solution =      0.2s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9778
+    2  -25.7453
+    3  -11.3555
+    4  -10.3674
+    5   -7.8303
+    6   -7.8303
+    7   -7.8303
+    8   -1.1934
+    9   -0.9463
+   10   -0.8782
+   11   -0.4984
+   12   -0.3684
+   13   -0.3684
+   14   -0.3684
+   15   -0.3447
+   16   -0.3023
+   17   -0.3023
+   18   -0.3023
+   19   -0.1105
+   20    0.0194
+   21    0.0377
+   22    0.2964
+   23    0.7300
+   24    0.8658
+   25    0.8667
+   26    0.8667
+   27    0.9176
+   28    0.9228
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.193408D+00
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.462687D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 8.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.565312  6 Cl s                 30      0.554587  6 Cl s          
+    26     -0.465337  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.782002D-01
+              MO Center= -5.7D-02,  4.7D-01, -1.0D+00, r^2= 8.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.599392  1 C  s                  2      0.246202  1 C  s          
+    21      0.227313  4 H  s                  1     -0.205764  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-4.984461D-01
+              MO Center= -3.9D-01,  4.2D-01, -5.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.500833  1 C  s                  5      0.341509  1 C  pz         
+     9      0.290479  1 C  pz                 3     -0.236409  1 C  px         
+    21     -0.217657  4 H  s                 22     -0.213907  4 H  s          
+     7     -0.198152  1 C  px         
+
+ Vector   12  Occ=2.000000D+00  E=-3.684260D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.493767  6 Cl py                32      0.467980  6 Cl py         
+    37     -0.299040  6 Cl pz                33     -0.283422  6 Cl pz         
+    28     -0.223949  6 Cl py         
+
+ Vector   13  Occ=2.000000D+00  E=-3.684079D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.402652  6 Cl px                37     -0.385820  6 Cl pz         
+    31      0.381697  6 Cl px                33     -0.365747  6 Cl pz         
+    27     -0.182651  6 Cl px                29      0.175018  6 Cl pz         
+    36     -0.168918  6 Cl py                32     -0.160122  6 Cl py         
+
+ Vector   14  Occ=2.000000D+00  E=-3.684057D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.413627  6 Cl px                31      0.392107  6 Cl px         
+    37      0.318190  6 Cl pz                33      0.301634  6 Cl pz         
+    36      0.259194  6 Cl py                32      0.245717  6 Cl py         
+    27     -0.187632  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.446559D-01
+              MO Center= -1.1D+00,  3.2D-01, -1.2D+00, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.487230  5 H  s                  7     -0.268589  1 C  px         
+     9     -0.250528  1 C  pz                20     -0.192754  3 H  s          
+    23      0.190452  5 H  s                  3     -0.187648  1 C  px         
+     5     -0.175471  1 C  pz                 8     -0.169738  1 C  py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.022998D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.514844  2 F  py                13      0.397516  2 F  py         
+    18      0.368917  2 F  pz                14      0.284845  2 F  pz         
+    16      0.155926  2 F  px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.022914D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.485688  2 F  pz                14      0.375010  2 F  pz         
+    16     -0.364927  2 F  px                12     -0.281768  2 F  px         
+    17     -0.237503  2 F  py                13     -0.183381  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.022912D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.517675  2 F  px                12      0.399708  2 F  px         
+    17     -0.322495  2 F  py                13     -0.249006  2 F  py         
+    18      0.231260  2 F  pz                14      0.178561  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-1.104994D-01
+              MO Center= -8.8D-02,  1.9D+00,  2.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.657566  3 H  s                 24      0.321191  5 H  s          
+    19      0.304446  3 H  s                  6     -0.175791  1 C  s          
+
+ Vector   20  Occ=0.000000D+00  E= 1.936079D-02
+              MO Center= -8.9D-01,  3.8D-01, -1.0D+00, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.551054  5 H  s                  7      0.372152  1 C  px         
+     9      0.303429  1 C  pz                 8      0.290889  1 C  py         
+    20     -0.262519  3 H  s                  3      0.259292  1 C  px         
+     5      0.206395  1 C  pz                 4      0.197498  1 C  py         
+    23      0.173582  5 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.769939D-02
+              MO Center= -3.2D-01,  4.3D-01, -6.7D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.603991  1 C  py                 4      0.361951  1 C  py         
+     7     -0.331527  1 C  px                 3     -0.204118  1 C  px         
+
+ Vector   22  Occ=0.000000D+00  E= 2.964265D-01
+              MO Center=  3.3D-01,  5.6D-01, -1.5D+00, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.894506  4 H  s                  6     -1.212299  1 C  s          
+     9      0.824543  1 C  pz                 7     -0.614313  1 C  px         
+     5      0.230923  1 C  pz                 3     -0.179239  1 C  px         
+     8     -0.159988  1 C  py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.299736D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.861672  6 Cl s                 34     -1.716971  6 Cl s          
+    26     -0.444431  6 Cl s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.657893D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.993433  6 Cl py                36     -0.922485  6 Cl py         
+    33     -0.599659  6 Cl pz                37      0.556833  6 Cl pz         
+    31     -0.437735  6 Cl px                35      0.406475  6 Cl px         
+    28     -0.288344  6 Cl py                29      0.174051  6 Cl pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.666999D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.914461  6 Cl px                35     -0.849531  6 Cl px         
+    33     -0.843532  6 Cl pz                37      0.783636  6 Cl pz         
+    27     -0.265384  6 Cl px                29      0.244800  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.667129D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.740133  6 Cl py                31      0.726781  6 Cl px         
+    33      0.695121  6 Cl pz                36     -0.687585  6 Cl py         
+    35     -0.675181  6 Cl px                37     -0.645769  6 Cl pz         
+    28     -0.214793  6 Cl py                27     -0.210918  6 Cl px         
+    29     -0.201730  6 Cl pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.175974D-01
+              MO Center= -4.3D-01,  3.8D-01, -4.7D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.073955  1 C  pz                 7     -0.802500  1 C  px         
+     5     -0.696860  1 C  pz                21      0.539340  4 H  s          
+     3      0.524565  1 C  px                 6     -0.338078  1 C  s          
+    22      0.270198  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.228369D-01
+              MO Center= -7.7D-02,  1.1D+00, -2.2D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.847675  1 C  py                 8     -0.714267  1 C  py         
+    19      0.681044  3 H  s                 20     -0.469616  3 H  s          
+     5      0.205388  1 C  pz                 7     -0.205317  1 C  px         
+    21      0.188360  4 H  s          
+
+
+ center of mass
+ --------------
+ x =   1.93624744 y =   0.20838821 z =   3.24718555
+
+ moments of inertia (a.u.)
+ ------------------
+        5184.566596617044          12.454913400370        -241.436891237225
+          12.454913400370         679.817203064566        -661.917314786276
+        -241.436891237225        -661.917314786276        4790.253052607568
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.11   1.99  0.48  0.98  1.41  1.25
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.20   0.05  0.15
+    4 H    1     0.72   0.48  0.24
+    5 H    1     0.97   0.21  0.75
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -4.628567      0.000000     62.819374
+     1   0 1 0     -1.845272      0.000000      6.913096
+     1   0 0 1     -9.897049      0.000000    104.455785
+
+     2   2 0 0    -34.741150      0.000000    202.037127
+     2   1 1 0    -13.474002      0.000000      1.962369
+     2   1 0 1    -25.112897      0.000000    331.603117
+     2   0 2 0   -206.940361      0.000000   2235.615402
+     2   0 1 1    -52.868794      0.000000    327.747297
+     2   0 0 2    -70.814466      0.000000    618.196574
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.579493   0.757415  -1.266727    0.045530  -0.009447   0.039741
+   2 F       2.698558  12.549881   6.476784    0.000025   0.000067   0.000062
+   3 H       0.621591   4.691204   1.470666    0.003819   0.016941   0.007832
+   4 H       0.652533   1.067073  -2.933089    0.002481   0.005565  -0.006669
+   5 H      -3.996253  -0.347278  -3.859478   -0.051873  -0.013026  -0.041044
+   6 Cl      2.631261  -6.823019   3.475705    0.000018  -0.000100   0.000078
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     9
+ neb: final energy  -595.09679626579657     
+ neb: sum0a,sum0b,sum0,sum0_old=  0.20884579607414477       0.20893184429794881       0.20893184429794881       0.20884579607414477                         8 F   1.9531250000000004E-004
+ neb: |<s|s>|,<g|s>=   4.5699649459721763E-002  0.20884579607414477     
+ neb: s=g and itm reset to 0
+ neb: sum,sum0,sum0_old=  0.20884579607414477       0.20893184429794881       0.20884579607414477     
+ neb: |<s|s>|,<g|s>=   4.5699649459721763E-002  0.20884579607414477     
+ neb: taking fixed point step, running internal beads
+ neb: running bead                     2
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.47779248    1.02156857   -0.72559134     2.000
+     2   -0.01100328    4.41300922    1.56370144     1.720
+     3    0.25473370    2.12706989    0.57659224     1.300
+     4    0.50365225    0.98692105   -2.34778485     1.300
+     5   -2.27006739    0.77904177   -0.25999660     1.300
+     6    0.66756732   -1.53411663    0.74030009     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     18,     0 )       0
+    2 (     24,     0 )       0
+    3 (      5,     0 )       0
+    4 (     14,     0 )       0
+    5 (     13,     0 )       0
+    6 (     24,     0 )       0
+ number of -cosmo- surface points =       98
+ molecular surface =     90.162 angstrom**2
+ molecular volume  =     55.816 angstrom**3
+ G(cav/disp)       =      1.311 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     548.5s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     548.5s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5268114390  6.92D-05  1.69D-05    548.5
+                 2     -595.5268114427  1.16D-06  8.97D-07    548.7
+                 3     -595.5268114381  2.02D-07  1.50D-07    548.8
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5268114381
+ (electrostatic) solvation energy =       595.5268114381 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.526811438138
+      One-electron energy =  -1044.162853105916
+      Two-electron energy =    339.945527151122
+ Nuclear repulsion energy =    101.761770933647
+             COSMO energy =      6.928743583010
+
+        Time for solution =      0.3s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0520
+    2  -25.8301
+    3  -11.1078
+    4  -10.4536
+    5   -7.9181
+    6   -7.9131
+    7   -7.9130
+    8   -1.2808
+    9   -1.1579
+   10   -0.8700
+   11   -0.6533
+   12   -0.6177
+   13   -0.5006
+   14   -0.4243
+   15   -0.4151
+   16   -0.3706
+   17   -0.3678
+   18   -0.2901
+   19    0.2863
+   20    0.3339
+   21    0.3848
+   22    0.5074
+   23    0.7644
+   24    0.8285
+   25    0.8356
+   26    0.8896
+   27    0.9410
+   28    1.0244
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.280822D+00
+              MO Center= -2.3D-03,  2.2D+00,  7.8D-01, r^2= 5.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.792396  2 F  s                 10     -0.245581  2 F  s          
+    11      0.224642  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.157932D+00
+              MO Center=  1.2D-01, -2.2D-01,  1.3D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.458843  6 Cl s                  6      0.415897  1 C  s          
+    26     -0.365412  6 Cl s                 34      0.300272  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.699972D-01
+              MO Center= -5.1D-03,  3.5D-02, -2.1D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.573698  1 C  s                 34     -0.459273  6 Cl s          
+    30     -0.358283  6 Cl s                 26      0.291525  6 Cl s          
+     1     -0.169787  1 C  s                  2      0.159654  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.533186D-01
+              MO Center= -1.9D-01,  3.8D-01, -4.5D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.269639  1 C  px                 5     -0.248788  1 C  pz         
+    21      0.226323  4 H  s                  7      0.224367  1 C  px         
+     9     -0.213023  1 C  pz                23     -0.187968  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-6.176824D-01
+              MO Center= -1.5D-01,  6.3D-01, -1.8D-02, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      0.207370  3 H  s                  5      0.206264  1 C  pz         
+     3      0.202315  1 C  px                 4      0.185204  1 C  py         
+     9      0.176017  1 C  pz                 7      0.174244  1 C  px         
+     8      0.155722  1 C  py                17     -0.153489  2 F  py         
+    15     -0.152303  2 F  s          
+
+ Vector   13  Occ=2.000000D+00  E=-5.006376D-01
+              MO Center=  1.2D-01, -1.7D-01,  1.6D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.408993  6 Cl py                36      0.260991  6 Cl py         
+    34     -0.216685  6 Cl s                 33     -0.214782  6 Cl pz         
+     4     -0.210750  1 C  py                 8     -0.191484  1 C  py         
+    28     -0.190121  6 Cl py                31     -0.154602  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-4.242942D-01
+              MO Center=  2.6D-01, -1.5D-01,  4.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.445698  6 Cl pz                37      0.410770  6 Cl pz         
+    32      0.250219  6 Cl py                36      0.247060  6 Cl py         
+    17      0.214257  2 F  py                29     -0.206162  6 Cl pz         
+    13      0.180140  2 F  py         
+
+ Vector   15  Occ=2.000000D+00  E=-4.150896D-01
+              MO Center=  2.5D-01, -6.0D-01,  3.1D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.512758  6 Cl px                35      0.487019  6 Cl px         
+    27     -0.237022  6 Cl px                33     -0.233079  6 Cl pz         
+    37     -0.224292  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.705845D-01
+              MO Center= -6.0D-03,  2.3D+00,  8.1D-01, r^2= 5.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18     -0.427256  2 F  pz                16      0.391019  2 F  px         
+    14     -0.338640  2 F  pz                12      0.310453  2 F  px         
+    17      0.268914  2 F  py                13      0.214090  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.678156D-01
+              MO Center= -1.8D-03,  2.3D+00,  8.0D-01, r^2= 6.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.491075  2 F  px                12      0.393101  2 F  px         
+    18      0.349102  2 F  pz                20      0.277829  3 H  s          
+    14      0.273003  2 F  pz                 6     -0.169779  1 C  s          
+    17     -0.160206  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-2.900780D-01
+              MO Center=  3.2D-03,  1.4D+00,  4.6D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.447155  2 F  py                 6      0.360384  1 C  s          
+    13      0.349974  2 F  py                18      0.271912  2 F  pz         
+    36     -0.247247  6 Cl py                 9      0.244645  1 C  pz         
+    32     -0.224982  6 Cl py                 4      0.218906  1 C  py         
+     8      0.213864  1 C  py                14      0.212654  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 2.863069D-01
+              MO Center= -3.2D-02, -6.8D-02, -8.2D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.837216  1 C  s                 34     -1.077700  6 Cl s          
+     8     -1.044609  1 C  py                36     -0.976547  6 Cl py         
+    37      0.608258  6 Cl pz                24     -0.512285  5 H  s          
+    35      0.463215  6 Cl px                22     -0.421792  4 H  s          
+     9      0.391982  1 C  pz                 4     -0.282589  1 C  py         
+
+ Vector   20  Occ=0.000000D+00  E= 3.339026D-01
+              MO Center= -4.1D-01,  4.6D-01, -6.1D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.783477  1 C  s                 24     -1.342334  5 H  s          
+    22     -1.303601  4 H  s                  9     -0.617447  1 C  pz         
+     7     -0.500763  1 C  px                 8      0.265275  1 C  py         
+    36      0.264966  6 Cl py                30      0.259041  6 Cl s          
+    20     -0.171292  3 H  s                  5     -0.150817  1 C  pz         
+
+ Vector   21  Occ=0.000000D+00  E= 3.847681D-01
+              MO Center= -4.9D-01,  4.0D-01, -7.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.969743  4 H  s                 24     -1.941129  5 H  s          
+     7     -1.489559  1 C  px                 9      1.205011  1 C  pz         
+     3     -0.207526  1 C  px                20     -0.185648  3 H  s          
+     5      0.159871  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 5.073822D-01
+              MO Center=  1.9D-01,  7.7D-01,  2.9D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.712737  3 H  s                  6     -1.624839  1 C  s          
+     9     -1.203800  1 C  pz                 8     -0.831733  1 C  py         
+     7     -0.782007  1 C  px                34      0.593279  6 Cl s          
+    15     -0.554565  2 F  s                 30     -0.500625  6 Cl s          
+    24     -0.410085  5 H  s                 17      0.333246  2 F  py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.643931D-01
+              MO Center=  4.7D-01, -1.2D+00,  4.8D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -1.465200  6 Cl s                 30      1.362984  6 Cl s          
+    32     -0.753009  6 Cl py                36      0.562873  6 Cl py         
+    20      0.424131  3 H  s                  8     -0.399981  1 C  py         
+     6     -0.368835  1 C  s                 26     -0.303789  6 Cl s          
+    31      0.233707  6 Cl px                33      0.224364  6 Cl pz         
+
+ Vector   24  Occ=0.000000D+00  E= 8.285188D-01
+              MO Center=  2.6D-01, -8.3D-01,  2.5D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -1.016290  6 Cl pz                33      0.964103  6 Cl pz         
+    35     -0.675250  6 Cl px                31      0.631619  6 Cl px         
+    34      0.445765  6 Cl s                 32      0.318105  6 Cl py         
+    29     -0.273772  6 Cl pz                30     -0.262769  6 Cl s          
+     6     -0.221848  1 C  s                  9     -0.206984  1 C  pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.356369D-01
+              MO Center=  3.8D-01, -8.4D-01,  4.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35     -1.025176  6 Cl px                31      1.007226  6 Cl px         
+    37      0.734483  6 Cl pz                33     -0.706174  6 Cl pz         
+    27     -0.286078  6 Cl px                24     -0.254173  5 H  s          
+    22      0.246957  4 H  s                 29      0.200157  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.895527D-01
+              MO Center= -3.0D-01,  6.9D-02, -3.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.429713  6 Cl s                 30     -1.048653  6 Cl s          
+    36      0.802203  6 Cl py                 8      0.672589  1 C  py         
+    20     -0.561665  3 H  s                  9      0.543570  1 C  pz         
+    37     -0.541851  6 Cl pz                35     -0.530584  6 Cl px         
+     7      0.520058  1 C  px                32     -0.472010  6 Cl py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.409999D-01
+              MO Center=  3.0D-01,  2.2D-01,  2.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -1.523507  6 Cl s                 20      1.446508  3 H  s          
+    36     -1.344398  6 Cl py                30      0.974742  6 Cl s          
+     7      0.751022  1 C  px                32      0.723365  6 Cl py         
+     3     -0.394386  1 C  px                15     -0.379537  2 F  s          
+    19     -0.339435  3 H  s                 24      0.274709  5 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.024434D+00
+              MO Center= -3.7D-02,  6.7D-01, -3.7D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.219477  1 C  pz                 7     -1.003461  1 C  px         
+     8     -0.935730  1 C  py                34     -0.715987  6 Cl s          
+     5     -0.583146  1 C  pz                 4      0.577570  1 C  py         
+    21      0.573423  4 H  s                 22      0.534707  4 H  s          
+    36     -0.506118  6 Cl py                24     -0.450798  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.23014683 y =   0.67220831 z =   0.64995822
+
+ moments of inertia (a.u.)
+ ------------------
+         488.538810744383          54.000808626758         -10.346012827320
+          54.000808626758          68.935785052672         -51.045809259371
+         -10.346012827320         -51.045809259371         459.974560118120
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.98   1.99  0.38  1.75  1.26  1.61
+    2 F    9     9.80   1.98  0.42  2.48  1.56  3.35
+    3 H    1     0.54   0.46  0.08
+    4 H    1     0.76   0.50  0.25
+    5 H    1     0.75   0.51  0.23
+    6 Cl  17    17.18   2.00  1.96  5.91  1.10  3.07  0.86  2.27
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -0.352602      0.000000      6.871179
+     1   0 1 0     -2.564012      0.000000     23.659544
+     1   0 0 1     -1.621055      0.000000     20.273677
+
+     2   2 0 0    -19.371664      0.000000     14.418548
+     2   1 1 0      0.683847      0.000000    -21.505325
+     2   1 0 1     -0.799837      0.000000      9.881262
+     2   0 2 0    -36.912641      0.000000    227.648548
+     2   0 1 1     -4.955619      0.000000     37.058024
+     2   0 0 2    -21.755228      0.000000     40.394259
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.477792   1.021569  -0.725591   -0.003174   0.027082   0.045986
+   2 F      -0.011003   4.413009   1.563701   -0.005172  -0.075885  -0.050003
+   3 H       0.254734   2.127070   0.576592   -0.016464  -0.093234  -0.021053
+   4 H       0.503652   0.986921  -2.347785    0.001007  -0.017185   0.074333
+   5 H      -2.270067   0.779042  -0.259997    0.091417  -0.017260   0.023953
+   6 Cl      0.667567  -1.534117   0.740300   -0.067613   0.176481  -0.073217
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     2
+ neb: final energy  -595.52681143813777     
+ neb: running bead                     3
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.59989739    1.01580773   -1.16344444     2.000
+     2    0.48085298    4.75901025    2.77264435     1.720
+     3   -0.16656304    2.64861329   -0.09782083     1.300
+     4    0.81900653    0.93730827   -2.55180993     1.300
+     5   -2.29115574    0.70042760   -0.15557951     1.300
+     6    0.77290443   -1.83550267    1.22721190     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     22,     0 )       0
+    2 (     28,     0 )       0
+    3 (      8,     0 )       0
+    4 (     12,     0 )       0
+    5 (     13,     0 )       0
+    6 (     26,     0 )       0
+ number of -cosmo- surface points =      109
+ molecular surface =    105.727 angstrom**2
+ molecular volume  =     65.218 angstrom**3
+ G(cav/disp)       =      1.389 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     549.0s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     549.0s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5890072102  2.05D-05  5.22D-06    549.1
+                 2     -595.5890072203  3.75D-07  2.34D-07    549.3
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5890072203
+ (electrostatic) solvation energy =       595.5890072203 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.589007220261
+      One-electron energy =  -1010.092721898297
+      Two-electron energy =    322.974760015274
+ Nuclear repulsion energy =     84.646708432643
+             COSMO energy =      6.882246230119
+
+        Time for solution =      0.2s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0592
+    2  -25.8082
+    3  -11.2332
+    4  -10.4506
+    5   -7.9141
+    6   -7.9116
+    7   -7.9114
+    8   -1.2349
+    9   -1.0662
+   10   -0.9320
+   11   -0.6829
+   12   -0.5597
+   13   -0.4458
+   14   -0.4261
+   15   -0.4169
+   16   -0.3455
+   17   -0.3449
+   18   -0.3284
+   19    0.1222
+   20    0.2545
+   21    0.3813
+   22    0.4257
+   23    0.7299
+   24    0.8096
+   25    0.8404
+   26    0.8794
+   27    0.9270
+   28    1.0488
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.234919D+00
+              MO Center=  2.5D-01,  2.5D+00,  1.5D+00, r^2= 3.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.828502  2 F  s                 10     -0.253186  2 F  s          
+    11      0.229356  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.066223D+00
+              MO Center=  1.6D-01, -4.3D-01,  2.6D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.472517  6 Cl s                 34      0.396991  6 Cl s          
+    26     -0.379576  6 Cl s                  6      0.358614  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.319857D-01
+              MO Center= -6.1D-02,  1.4D-01, -1.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.540646  1 C  s                 34     -0.366200  6 Cl s          
+    30     -0.330579  6 Cl s                 26      0.275132  6 Cl s          
+     2      0.182592  1 C  s                  1     -0.176137  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.828692D-01
+              MO Center= -2.6D-01,  4.7D-01, -6.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.309202  1 C  px                 7      0.277635  1 C  px         
+     5     -0.254503  1 C  pz                21      0.235272  4 H  s          
+     9     -0.230999  1 C  pz                23     -0.203508  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.596843D-01
+              MO Center= -2.1D-01,  5.5D-01, -2.9D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.316224  1 C  py                 8      0.273593  1 C  py         
+    19      0.236985  3 H  s                 20      0.178420  3 H  s          
+     5      0.172592  1 C  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-4.458071D-01
+              MO Center=  2.3D-01, -6.6D-01,  3.7D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.465887  6 Cl py                36      0.416331  6 Cl py         
+    28     -0.220166  6 Cl py                33     -0.207373  6 Cl pz         
+    37     -0.176747  6 Cl pz                 9      0.163334  1 C  pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.261101D-01
+              MO Center=  4.0D-01, -9.3D-01,  6.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.394752  6 Cl pz                31      0.389591  6 Cl px         
+    37     -0.370636  6 Cl pz                35      0.368319  6 Cl px         
+    29      0.184107  6 Cl pz                32     -0.184032  6 Cl py         
+    27     -0.181775  6 Cl px                36     -0.174991  6 Cl py         
+
+ Vector   15  Occ=2.000000D+00  E=-4.169289D-01
+              MO Center=  3.1D-01, -7.1D-01,  5.3D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.415040  6 Cl px                35      0.392135  6 Cl px         
+    33      0.306866  6 Cl pz                37      0.285723  6 Cl pz         
+    32      0.203891  6 Cl py                27     -0.193509  6 Cl px         
+    36      0.194132  6 Cl py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.454500D-01
+              MO Center=  2.5D-01,  2.5D+00,  1.5D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.618789  2 F  px                12      0.490082  2 F  px         
+    18     -0.169216  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.449369D-01
+              MO Center=  2.6D-01,  2.5D+00,  1.5D+00, r^2= 4.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.534581  2 F  py                13      0.423046  2 F  py         
+    18     -0.326612  2 F  pz                14     -0.259318  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.283655D-01
+              MO Center=  2.1D-01,  2.3D+00,  1.3D+00, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.487396  2 F  pz                14      0.394127  2 F  pz         
+    17      0.327763  2 F  py                20     -0.322823  3 H  s          
+     6      0.283481  1 C  s                 13      0.266330  2 F  py         
+     8      0.209069  1 C  py         
+
+ Vector   19  Occ=0.000000D+00  E= 1.221980D-01
+              MO Center= -1.5D-01,  1.9D-01, -3.1D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.563088  1 C  pz                 8     -0.510090  1 C  py         
+    36     -0.449921  6 Cl py                 7      0.408274  1 C  px         
+    37      0.363381  6 Cl pz                 6      0.318906  1 C  s          
+    34     -0.313049  6 Cl s                  4     -0.240389  1 C  py         
+     5      0.235851  1 C  pz                32     -0.219741  6 Cl py         
+
+ Vector   20  Occ=0.000000D+00  E= 2.544992D-01
+              MO Center= -4.2D-01,  3.9D-01, -6.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.739999  1 C  s                 24     -1.187802  5 H  s          
+    22     -1.119268  4 H  s                  8     -0.330921  1 C  py         
+     9     -0.170212  1 C  pz                 7     -0.153337  1 C  px         
+
+ Vector   21  Occ=0.000000D+00  E= 3.812658D-01
+              MO Center= -3.7D-01,  3.6D-01, -8.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      2.009781  4 H  s                 24     -1.934149  5 H  s          
+     7     -1.489699  1 C  px                 9      1.171693  1 C  pz         
+     3     -0.250509  1 C  px                 5      0.182822  1 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 4.257433D-01
+              MO Center= -1.1D-01,  1.3D+00, -1.1D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      2.047243  3 H  s                  6     -1.463713  1 C  s          
+     8     -0.952929  1 C  py                 9     -0.641821  1 C  pz         
+     7     -0.270582  1 C  px                15     -0.225762  2 F  s          
+    18      0.225198  2 F  pz                30     -0.224811  6 Cl s          
+     4     -0.218731  1 C  py                34      0.176695  6 Cl s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.299257D-01
+              MO Center=  5.6D-01, -1.2D+00,  8.0D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.662724  6 Cl s                 34     -1.599645  6 Cl s          
+    32     -0.391204  6 Cl py                26     -0.382648  6 Cl s          
+    36      0.306606  6 Cl py                20      0.278060  3 H  s          
+    33      0.246034  6 Cl pz                31      0.209266  6 Cl px         
+     6     -0.207271  1 C  s                 37     -0.190489  6 Cl pz         
+
+ Vector   24  Occ=0.000000D+00  E= 8.095686D-01
+              MO Center=  2.5D-01, -6.1D-01,  3.9D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.762417  6 Cl pz                37     -0.697384  6 Cl pz         
+    32      0.643306  6 Cl py                36     -0.573430  6 Cl py         
+    31      0.424827  6 Cl px                35     -0.379022  6 Cl px         
+    19      0.248360  3 H  s                  5      0.232870  1 C  pz         
+     9     -0.228291  1 C  pz                 4      0.221762  1 C  py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.403530D-01
+              MO Center=  4.2D-01, -9.6D-01,  6.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.007979  6 Cl px                35     -0.980632  6 Cl px         
+    37      0.704175  6 Cl pz                33     -0.687900  6 Cl pz         
+    24     -0.331159  5 H  s                 27     -0.287686  6 Cl px         
+    22      0.202594  4 H  s                 29      0.196309  6 Cl pz         
+    36     -0.195356  6 Cl py                32      0.169751  6 Cl py         
+
+ Vector   26  Occ=0.000000D+00  E= 8.793509D-01
+              MO Center=  1.2D-01, -3.4D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.170864  6 Cl py                34      0.998563  6 Cl s          
+    32     -0.885257  6 Cl py                 9     -0.701142  1 C  pz         
+    30     -0.703097  6 Cl s                 35     -0.519404  6 Cl px         
+     8      0.503249  1 C  py                37     -0.451349  6 Cl pz         
+     5      0.431277  1 C  pz                31      0.383700  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.270170D-01
+              MO Center= -2.0D-01, -4.4D-02, -3.9D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.069120  1 C  py                37     -0.753314  6 Cl pz         
+    34      0.707858  6 Cl s                  4     -0.552257  1 C  py         
+    33      0.522452  6 Cl pz                35     -0.519311  6 Cl px         
+    30     -0.506402  6 Cl s                 19     -0.455745  3 H  s          
+     7      0.417044  1 C  px                22     -0.368114  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.048813D+00
+              MO Center= -3.3D-01,  4.9D-01, -5.5D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.753961  1 C  py                 4     -0.685020  1 C  py         
+     7     -0.592548  1 C  px                 3      0.530106  1 C  px         
+     6      0.519728  1 C  s                  5      0.452220  1 C  pz         
+    32      0.415806  6 Cl py                36     -0.372356  6 Cl py         
+    30      0.310228  6 Cl s                 33     -0.305969  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   0.39588963 y =   0.61947088 z =   1.14220427
+
+ moments of inertia (a.u.)
+ ------------------
+         673.997792298360          31.653839521827         -33.945919739151
+          31.653839521827         156.331323955750        -106.136838739386
+         -33.945919739151        -106.136838739386         567.231853613511
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.73   1.99  0.39  1.50  1.19  1.66
+    2 F    9     9.85   1.98  0.42  2.47  1.58  3.40
+    3 H    1     0.69   0.45  0.24
+    4 H    1     0.64   0.46  0.18
+    5 H    1     0.62   0.45  0.17
+    6 Cl  17    17.47   2.00  1.96  5.91  1.09  2.96  0.92  2.64
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -1.073825      0.000000     12.228956
+     1   0 1 0     -2.578919      0.000000     22.008742
+     1   0 0 1     -3.501801      0.000000     36.030525
+
+     2   2 0 0    -19.449486      0.000000     20.343628
+     2   1 1 0     -1.570031      0.000000     -8.456471
+     2   1 0 1     -2.660341      0.000000     30.594391
+     2   0 2 0    -41.110048      0.000000    275.683288
+     2   0 1 1    -11.171741      0.000000     70.611114
+     2   0 0 2    -26.671036      0.000000    109.457970
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.599897   1.015808  -1.163444   -0.031311  -0.014120  -0.072366
+   2 F       0.480853   4.759010   2.772644    0.001805   0.001471   0.007940
+   3 H      -0.166563   2.648613  -0.097821   -0.025148  -0.023441  -0.028538
+   4 H       0.819007   0.937308  -2.551810    0.020917   0.020960   0.041925
+   5 H      -2.291156   0.700428  -0.155580    0.046695   0.017706   0.051403
+   6 Cl      0.772904  -1.835503   1.227212   -0.012958  -0.002576  -0.000363
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     3
+ neb: final energy  -595.58900722026146     
+ neb: running bead                     4
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.58782464    1.00058200   -1.09741255     2.000
+     2    1.08464358    6.07368453    3.34420265     1.720
+     3   -0.26409230    2.74896670    0.09213946     1.300
+     4    0.76633791    0.96271309   -2.66808040     1.300
+     5   -2.63782729    0.67839592   -0.76617329     1.300
+     6    0.98443338   -2.63490173    1.48923441     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     23,     0 )       0
+    2 (     31,     0 )       0
+    3 (     15,     0 )       0
+    4 (     12,     0 )       0
+    5 (     16,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      125
+ molecular surface =    117.144 angstrom**2
+ molecular volume  =     71.461 angstrom**3
+ G(cav/disp)       =      1.446 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     549.5s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     549.5s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5802958609  2.04D-05  7.87D-06    549.5
+                 2     -595.5802958590  4.25D-07  2.13D-07    549.7
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5802958590
+ (electrostatic) solvation energy =       595.5802958590 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.580295859041
+      One-electron energy =   -978.586613625165
+      Two-electron energy =    307.373144562637
+ Nuclear repulsion energy =     69.301579725154
+             COSMO energy =      6.331593478333
+
+        Time for solution =      0.2s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0509
+    2  -25.7713
+    3  -11.3147
+    4  -10.4387
+    5   -7.9019
+    6   -7.9004
+    7   -7.9003
+    8   -1.2085
+    9   -1.0162
+   10   -0.9564
+   11   -0.6695
+   12   -0.5885
+   13   -0.4220
+   14   -0.4159
+   15   -0.4151
+   16   -0.3188
+   17   -0.3187
+   18   -0.3125
+   19    0.0383
+   20    0.2503
+   21    0.3099
+   22    0.3384
+   23    0.7149
+   24    0.7936
+   25    0.8142
+   26    0.8761
+   27    0.9351
+   28    0.9992
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.208457D+00
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.840039  2 F  s                 10     -0.254252  2 F  s          
+    11      0.226370  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.016223D+00
+              MO Center=  3.0D-01, -8.7D-01,  4.3D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.498621  6 Cl s                 34      0.452376  6 Cl s          
+    26     -0.402998  6 Cl s                  6      0.309199  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.563906D-01
+              MO Center= -1.3D-01,  1.5D-01, -2.4D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.548228  1 C  s                 34     -0.299565  6 Cl s          
+    30     -0.286847  6 Cl s                 26      0.240128  6 Cl s          
+     2      0.202986  1 C  s                  1     -0.184344  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.694815D-01
+              MO Center= -3.2D-01,  5.0D-01, -7.4D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.346114  1 C  px                 7      0.283097  1 C  px         
+    21      0.238732  4 H  s                  5     -0.231175  1 C  pz         
+    23     -0.203419  5 H  s                  9     -0.187702  1 C  pz         
+
+ Vector   12  Occ=2.000000D+00  E=-5.884530D-01
+              MO Center= -3.4D-01,  7.2D-01, -4.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.295043  1 C  py                19      0.253458  3 H  s          
+     8      0.243187  1 C  py                 5      0.240683  1 C  pz         
+    20      0.199905  3 H  s                  9      0.193976  1 C  pz         
+     3      0.164025  1 C  px                23     -0.150677  5 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-4.219672D-01
+              MO Center=  3.9D-01, -1.1D+00,  5.7D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.442033  6 Cl py                36      0.428876  6 Cl py         
+    33     -0.217720  6 Cl pz                28     -0.210280  6 Cl py         
+    37     -0.211190  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.158771D-01
+              MO Center=  5.2D-01, -1.4D+00,  7.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.477828  6 Cl px                35      0.456431  6 Cl px         
+    33     -0.330090  6 Cl pz                37     -0.315042  6 Cl pz         
+    27     -0.223871  6 Cl px                29      0.154656  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-4.150734D-01
+              MO Center=  5.1D-01, -1.4D+00,  7.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.397218  6 Cl pz                37      0.379734  6 Cl pz         
+    32      0.303513  6 Cl py                31      0.292165  6 Cl px         
+    36      0.288321  6 Cl py                35      0.279369  6 Cl px         
+    29     -0.186315  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.187849D-01
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 4.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.618798  2 F  px                12      0.483496  2 F  px         
+    18     -0.150478  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.187170D-01
+              MO Center=  5.7D-01,  3.2D+00,  1.8D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.461135  2 F  py                18     -0.456416  2 F  pz         
+    13      0.360339  2 F  py                14     -0.356609  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.125101D-01
+              MO Center=  5.6D-01,  3.2D+00,  1.7D+00, r^2= 6.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.432096  2 F  py                18      0.429184  2 F  pz         
+    13      0.335643  2 F  py                14      0.333215  2 F  pz         
+    20     -0.238764  3 H  s                 16      0.192297  2 F  px         
+     6      0.175919  1 C  s          
+
+ Vector   19  Occ=0.000000D+00  E= 3.826178D-02
+              MO Center= -1.2D-01,  1.2D-01, -2.8D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.496490  1 C  py                 9     -0.416971  1 C  pz         
+     6     -0.324042  1 C  s                 36      0.305175  6 Cl py         
+     4      0.284920  1 C  py                 7     -0.269996  1 C  px         
+     5     -0.237543  1 C  pz                32      0.211055  6 Cl py         
+    37     -0.210008  6 Cl pz                 3     -0.153517  1 C  px         
+
+ Vector   20  Occ=0.000000D+00  E= 2.502865D-01
+              MO Center= -5.5D-01,  4.6D-01, -8.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.729478  1 C  s                 24     -1.212292  5 H  s          
+    22     -1.122410  4 H  s                  9     -0.393830  1 C  pz         
+     7     -0.275994  1 C  px                20     -0.201878  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.099300D-01
+              MO Center= -1.7D-01,  1.3D+00, -1.7D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.768897  3 H  s                  6     -0.946489  1 C  s          
+     8     -0.876403  1 C  py                 9     -0.534408  1 C  pz         
+     7     -0.374921  1 C  px                24     -0.296540  5 H  s          
+     4     -0.236142  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 3.384082D-01
+              MO Center= -4.3D-01,  4.4D-01, -1.0D+00, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.686553  4 H  s                 24     -1.526289  5 H  s          
+     7     -1.305268  1 C  px                 9      0.867272  1 C  pz         
+    20     -0.276347  3 H  s                  3     -0.274071  1 C  px         
+     5      0.179740  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.148590D-01
+              MO Center=  5.7D-01, -1.6D+00,  8.5D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.755516  6 Cl s                 34     -1.641851  6 Cl s          
+    26     -0.412285  6 Cl s                 32     -0.251548  6 Cl py         
+    36      0.218108  6 Cl py                 4     -0.169937  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 7.936492D-01
+              MO Center=  2.2D-01, -7.4D-01,  3.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.755155  6 Cl pz                37     -0.680606  6 Cl pz         
+    32      0.521206  6 Cl py                36     -0.461691  6 Cl py         
+     9     -0.405948  1 C  pz                31      0.372376  6 Cl px         
+     5      0.338714  1 C  pz                35     -0.335654  6 Cl px         
+     8     -0.319555  1 C  py                19      0.279993  3 H  s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.141996D-01
+              MO Center=  4.4D-01, -1.1D+00,  6.3D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.003409  6 Cl px                35     -0.921321  6 Cl px         
+    33     -0.567515  6 Cl pz                37      0.526901  6 Cl pz         
+     7     -0.476258  1 C  px                27     -0.291072  6 Cl px         
+     9      0.287340  1 C  pz                21      0.208464  4 H  s          
+    24     -0.195081  5 H  s                  3      0.189823  1 C  px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.760566D-01
+              MO Center=  1.9D-01, -7.4D-01,  2.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -1.076500  6 Cl py                32      1.017364  6 Cl py         
+     9      0.469012  1 C  pz                34     -0.402497  6 Cl s          
+    21      0.378771  4 H  s                 23      0.351575  5 H  s          
+    30      0.340854  6 Cl s                 28     -0.288043  6 Cl py         
+    35      0.265671  6 Cl px                 5     -0.249490  1 C  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.350745D-01
+              MO Center=  2.8D-02, -4.0D-01, -7.7D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -0.745050  6 Cl pz                 8      0.714190  1 C  py         
+    33      0.692293  6 Cl pz                 9      0.528038  1 C  pz         
+    35     -0.503855  6 Cl px                 5     -0.472718  1 C  pz         
+    31      0.465256  6 Cl px                 7      0.442002  1 C  px         
+    19     -0.408439  3 H  s                  3     -0.358051  1 C  px         
+
+ Vector   28  Occ=0.000000D+00  E= 9.991594D-01
+              MO Center= -2.4D-01,  5.2D-01, -5.4D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.938275  1 C  py                 4     -0.785255  1 C  py         
+     9     -0.652931  1 C  pz                 5      0.557410  1 C  pz         
+     7      0.434052  1 C  px                21     -0.336416  4 H  s          
+    32      0.329386  6 Cl py                 6      0.321425  1 C  s          
+    19     -0.298837  3 H  s                 24      0.255593  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.66421693 y =   0.57518191 z =   1.43604952
+
+ moments of inertia (a.u.)
+ ------------------
+        1111.803827367468           0.755068064743         -62.064455653368
+           0.755068064743         207.600726038071        -175.651714315662
+         -62.064455653368        -175.651714315662         979.448922209198
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.41   1.99  0.41  1.39  1.16  1.46
+    2 F    9     9.95   1.98  0.41  2.48  1.60  3.47
+    3 H    1     0.71   0.44  0.27
+    4 H    1     0.65   0.44  0.20
+    5 H    1     0.65   0.44  0.21
+    6 Cl  17    17.65   2.00  1.96  5.91  1.08  2.92  0.95  2.83
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -2.123267      0.000000     20.834630
+     1   0 1 0     -3.278365      0.000000     20.263399
+     1   0 0 1     -4.896963      0.000000     45.488219
+
+     2   2 0 0    -20.169030      0.000000     36.751298
+     2   1 1 0     -5.266374      0.000000      9.887289
+     2   1 0 1     -4.547459      0.000000     61.390862
+     2   0 2 0    -58.241816      0.000000    464.983656
+     2   0 1 1    -17.987967      0.000000    106.673536
+     2   0 0 2    -30.600337      0.000000    153.296197
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.587825   1.000582  -1.097413    0.001214  -0.049034  -0.050255
+   2 F       1.084644   6.073685   3.344203    0.004806   0.010247   0.011216
+   3 H      -0.264092   2.748967   0.092139   -0.017184   0.028752  -0.001683
+   4 H       0.766338   0.962713  -2.668080    0.024591   0.023370  -0.008004
+   5 H      -2.637827   0.678396  -0.766173   -0.026406   0.022260   0.025951
+   6 Cl      0.984433  -2.634902   1.489234    0.012979  -0.035595   0.022776
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     4
+ neb: final energy  -595.58029585904080     
+ neb: running bead                     5
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.55462658    0.95393888   -1.05412109     2.000
+     2    1.04984797    7.51453717    3.51295215     1.720
+     3   -0.03579755    2.94217492    0.39238115     1.300
+     4    0.75067227    0.97636233   -2.68118068     1.300
+     5   -2.67299044    0.37588565   -1.90762724     1.300
+     6    1.01047813   -3.08529529    1.48470547     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     21,     0 )       0
+    2 (     32,     0 )       0
+    3 (     17,     0 )       0
+    4 (     14,     0 )       0
+    5 (     17,     0 )       0
+    6 (     28,     0 )       0
+ number of -cosmo- surface points =      129
+ molecular surface =    127.919 angstrom**2
+ molecular volume  =     77.184 angstrom**3
+ G(cav/disp)       =      1.500 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     549.9s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     549.9s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.5177541556  2.05D-05  6.57D-06    550.0
+                 2     -595.5177541560  1.32D-06  9.63D-07    550.1
+                 3     -595.5177541618  3.61D-07  2.76D-07    550.2
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.5177541618
+ (electrostatic) solvation energy =       595.5177541618 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.517754161835
+      One-electron energy =   -962.793615501398
+      Two-electron energy =    299.654718300429
+ Nuclear repulsion energy =     61.673334035672
+             COSMO energy =      5.947809003461
+
+        Time for solution =      0.3s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -104.0450
+    2  -25.7521
+    3  -11.3533
+    4  -10.4325
+    5   -7.8956
+    6   -7.8943
+    7   -7.8943
+    8   -1.1972
+    9   -1.0011
+   10   -0.9377
+   11   -0.6006
+   12   -0.5867
+   13   -0.4125
+   14   -0.4111
+   15   -0.4107
+   16   -0.3064
+   17   -0.3064
+   18   -0.3047
+   19    0.0098
+   20    0.1936
+   21    0.2672
+   22    0.2963
+   23    0.7116
+   24    0.8002
+   25    0.8176
+   26    0.8849
+   27    0.9338
+   28    1.0043
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.197235D+00
+              MO Center=  5.6D-01,  4.0D+00,  1.9D+00, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.842719  2 F  s                 10     -0.254355  2 F  s          
+    11      0.224789  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.001057D+00
+              MO Center=  4.5D-01, -1.4D+00,  6.2D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.543828  6 Cl s                 34      0.508028  6 Cl s          
+    26     -0.442662  6 Cl s                  6      0.200163  1 C  s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.376558D-01
+              MO Center= -1.6D-01,  3.4D-01, -6.0D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.606309  1 C  s                  2      0.216689  1 C  s          
+     1     -0.199343  1 C  s                 34     -0.195765  6 Cl s          
+    30     -0.184171  6 Cl s                 21      0.160891  4 H  s          
+    26      0.155281  6 Cl s          
+
+ Vector   11  Occ=2.000000D+00  E=-6.005777D-01
+              MO Center= -5.2D-01,  4.1D-01, -7.8D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.389782  1 C  px                 7      0.324476  1 C  px         
+    23     -0.226017  5 H  s                 21      0.198673  4 H  s          
+    24     -0.193554  5 H  s                 22      0.151806  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.867021D-01
+              MO Center= -1.8D-01,  8.3D-01, -3.5D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.328304  1 C  pz                 9      0.288811  1 C  pz         
+    19      0.229144  3 H  s                  4      0.217877  1 C  py         
+    20      0.215486  3 H  s                  8      0.206979  1 C  py         
+
+ Vector   13  Occ=2.000000D+00  E=-4.124546D-01
+              MO Center=  4.3D-01, -1.4D+00,  6.3D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.423697  6 Cl pz                37      0.415858  6 Cl pz         
+    32     -0.298564  6 Cl py                36     -0.299510  6 Cl py         
+    29     -0.200685  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-4.110565D-01
+              MO Center=  5.3D-01, -1.6D+00,  7.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.561001  6 Cl px                35      0.541145  6 Cl px         
+    27     -0.263487  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-4.106516D-01
+              MO Center=  5.2D-01, -1.6D+00,  7.5D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.422717  6 Cl py                36      0.411261  6 Cl py         
+    33      0.369790  6 Cl pz                37      0.353257  6 Cl pz         
+    28     -0.199471  6 Cl py                29     -0.172864  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.064391D-01
+              MO Center=  5.6D-01,  4.0D+00,  1.9D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.596893  2 F  px                12      0.462371  2 F  px         
+    17     -0.221863  2 F  py                13     -0.171911  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.064227D-01
+              MO Center=  5.6D-01,  4.0D+00,  1.9D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.532949  2 F  pz                14      0.412826  2 F  pz         
+    17     -0.294170  2 F  py                16     -0.231818  2 F  px         
+    13     -0.227933  2 F  py                12     -0.179594  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.047383D-01
+              MO Center=  5.5D-01,  4.0D+00,  1.8D+00, r^2= 5.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.535755  2 F  py                13      0.413523  2 F  py         
+    18      0.347538  2 F  pz                14      0.268157  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 9.849565D-03
+              MO Center= -1.4D-01,  8.2D-02, -2.6D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.491226  1 C  py                 6     -0.416033  1 C  s          
+     9     -0.350685  1 C  pz                 4      0.304410  1 C  py         
+    36      0.266683  6 Cl py                 5     -0.220661  1 C  pz         
+    32      0.204574  6 Cl py                 7     -0.169362  1 C  px         
+    37     -0.164017  6 Cl pz         
+
+ Vector   20  Occ=0.000000D+00  E= 1.936046D-01
+              MO Center= -4.5D-01,  1.0D+00, -2.8D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.228548  1 C  s                 20     -1.063191  3 H  s          
+    24     -0.771677  5 H  s                  8      0.480446  1 C  py         
+     7     -0.280066  1 C  px                22     -0.231087  4 H  s          
+     4      0.183010  1 C  py         
+
+ Vector   21  Occ=0.000000D+00  E= 2.672071D-01
+              MO Center= -8.7D-01,  6.1D-01, -6.2D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.347232  5 H  s                 20     -0.894348  3 H  s          
+     7      0.748688  1 C  px                 9      0.623356  1 C  pz         
+     8      0.578746  1 C  py                 6     -0.397491  1 C  s          
+     3      0.230606  1 C  px                 5      0.188744  1 C  pz         
+     4      0.183128  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 2.962820D-01
+              MO Center=  3.4D-01,  5.1D-01, -1.4D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.904121  4 H  s                  6     -1.068765  1 C  s          
+     9      0.820053  1 C  pz                 7     -0.788999  1 C  px         
+     3     -0.202509  1 C  px                 5      0.202046  1 C  pz         
+    24     -0.200265  5 H  s          
+
+ Vector   23  Occ=0.000000D+00  E= 7.116311D-01
+              MO Center=  5.8D-01, -1.7D+00,  8.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.767631  6 Cl s                 34     -1.641767  6 Cl s          
+    26     -0.417706  6 Cl s                 32     -0.197891  6 Cl py         
+     4     -0.183451  1 C  py                36      0.183660  6 Cl py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.001658D-01
+              MO Center=  2.7D-01, -1.0D+00,  4.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.801267  6 Cl px                35     -0.726617  6 Cl px         
+    33     -0.649243  6 Cl pz                37      0.590238  6 Cl pz         
+     7     -0.458416  1 C  px                 9      0.406056  1 C  pz         
+     3      0.330374  1 C  px                21      0.318461  4 H  s          
+     5     -0.275225  1 C  pz                27     -0.233449  6 Cl px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.175684D-01
+              MO Center=  4.6D-01, -1.4D+00,  6.5D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.725002  6 Cl pz                37     -0.674910  6 Cl pz         
+    32      0.665881  6 Cl py                31      0.635684  6 Cl px         
+    36     -0.616766  6 Cl py                35     -0.591793  6 Cl px         
+     9     -0.224433  1 C  pz                29     -0.209970  6 Cl pz         
+    28     -0.192928  6 Cl py                27     -0.184090  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.848949D-01
+              MO Center=  4.0D-01, -1.3D+00,  5.6D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.965462  6 Cl py                36     -0.940393  6 Cl py         
+    33     -0.528372  6 Cl pz                37      0.511109  6 Cl pz         
+    31     -0.390481  6 Cl px                35      0.381170  6 Cl px         
+    28     -0.276945  6 Cl py                30      0.238711  6 Cl s          
+    34     -0.239014  6 Cl s                  4     -0.210920  1 C  py         
+
+ Vector   27  Occ=0.000000D+00  E= 9.338391D-01
+              MO Center= -1.4D-01, -1.3D-01, -2.5D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.870048  1 C  px                 9     -0.845817  1 C  pz         
+    35     -0.552215  6 Cl px                 5      0.533279  1 C  pz         
+     3     -0.524205  1 C  px                31      0.514146  6 Cl px         
+    37      0.465862  6 Cl pz                21     -0.458157  4 H  s          
+    33     -0.448841  6 Cl pz                 6      0.243945  1 C  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.004350D+00
+              MO Center= -3.7D-01,  7.3D-01, -6.6D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.736623  1 C  pz                 4      0.630130  1 C  py         
+     7      0.611683  1 C  px                 8     -0.614627  1 C  py         
+     3     -0.516180  1 C  px                 5     -0.509783  1 C  pz         
+    34     -0.494811  6 Cl s                 23      0.416011  5 H  s          
+    30      0.375870  6 Cl s                 19      0.313288  3 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.67620297 y =   0.73416025 z =   1.47527361
+
+ moments of inertia (a.u.)
+ ------------------
+        1575.026506102702           0.117908531625         -63.817826576988
+           0.117908531625         222.348218310625        -252.352774864510
+         -63.817826576988        -252.352774864510        1425.799208684627
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.34   1.99  0.40  1.28  1.21  1.47
+    2 F    9     9.99   1.98  0.41  2.48  1.61  3.51
+    3 H    1     0.66   0.33  0.33
+    4 H    1     0.66   0.45  0.21
+    5 H    1     0.65   0.37  0.28
+    6 Cl  17    17.70   2.00  1.96  5.91  1.08  2.91  0.95  2.88
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -2.169297      0.000000     21.340885
+     1   0 1 0     -4.359925      0.000000     25.198871
+     1   0 0 1     -5.443529      0.000000     46.335409
+
+     2   2 0 0    -20.576238      0.000000     36.833082
+     2   1 1 0     -5.810943      0.000000     14.450884
+     2   1 0 1     -3.597133      0.000000     65.277249
+     2   0 2 0    -80.044216      0.000000    685.249182
+     2   0 1 1    -23.702880      0.000000    151.497252
+     2   0 0 2    -31.594045      0.000000    166.190213
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.554627   0.953939  -1.054121    0.025197  -0.057270   0.011117
+   2 F       1.049848   7.514537   3.512952    0.001193   0.005495   0.003898
+   3 H      -0.035798   2.942175   0.392381    0.024882   0.081435   0.036062
+   4 H       0.750672   0.976362  -2.681181    0.000647   0.016504  -0.023767
+   5 H      -2.672990   0.375886  -1.907627   -0.065815  -0.010749  -0.049644
+   6 Cl      1.010478  -3.085295   1.484705    0.013895  -0.035415   0.022333
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     5
+ neb: final energy  -595.51775416183534     
+ neb: running bead                     6
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.64585441    0.91591660   -1.17825915     2.000
+     2    1.59722266    8.65340719    4.16012091     1.720
+     3    0.20436532    3.34967196    0.59444847     1.300
+     4    0.77032788    1.00028167   -2.71700774     1.300
+     5   -3.02395964   -0.03442637   -2.31622974     1.300
+     6    1.54492911   -4.07379669    1.75396491     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     22,     0 )       0
+    4 (     12,     0 )       0
+    5 (     20,     0 )       0
+    6 (     30,     0 )       0
+ number of -cosmo- surface points =      142
+ molecular surface =    142.338 angstrom**2
+ molecular volume  =     85.654 angstrom**3
+ G(cav/disp)       =      1.572 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     550.5s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     550.5s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.3738622264  2.05D-05  7.52D-06    550.5
+                 2     -595.3738622304  9.74D-07  4.36D-07    550.7
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.3738622304
+ (electrostatic) solvation energy =       595.3738622304 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.373862230369
+      One-electron energy =   -943.151344211576
+      Two-electron energy =    290.300506138893
+ Nuclear repulsion energy =     51.541770479813
+             COSMO energy =      5.935205362502
+
+        Time for solution =      0.2s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9929
+    2  -25.7450
+    3  -11.3986
+    4  -10.3816
+    5   -7.8446
+    6   -7.8443
+    7   -7.8442
+    8   -1.1927
+    9   -0.9561
+   10   -0.9291
+   11   -0.5823
+   12   -0.5337
+   13   -0.3768
+   14   -0.3752
+   15   -0.3734
+   16   -0.3016
+   17   -0.3016
+   18   -0.3013
+   19   -0.0292
+   20    0.0699
+   21    0.1776
+   22    0.2825
+   23    0.7115
+   24    0.8252
+   25    0.8366
+   26    0.8564
+   27    0.9056
+   28    0.9927
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.192688D+00
+              MO Center=  8.5D-01,  4.6D+00,  2.2D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843329  2 F  s                 10     -0.254356  2 F  s          
+    11      0.224311  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.561289D-01
+              MO Center=  7.7D-01, -2.0D+00,  8.4D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.546490  6 Cl s                 34      0.545290  6 Cl s          
+    26     -0.454915  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.290922D-01
+              MO Center= -1.3D-01,  3.9D-01, -8.0D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.619673  1 C  s                  2      0.229661  1 C  s          
+     1     -0.204582  1 C  s                 21      0.191396  4 H  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.823382D-01
+              MO Center= -5.8D-01,  3.9D-01, -8.0D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.360079  1 C  px                 7      0.312568  1 C  px         
+     6     -0.234403  1 C  s                 21      0.218261  4 H  s          
+    24     -0.193516  5 H  s                  5     -0.183610  1 C  pz         
+    22      0.172839  4 H  s                 23     -0.168362  5 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-5.337481D-01
+              MO Center= -2.9D-01,  8.3D-01, -3.8D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.304575  1 C  pz                 5      0.287963  1 C  pz         
+     8      0.244127  1 C  py                20      0.245234  3 H  s          
+     4      0.210422  1 C  py                19      0.187672  3 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-3.768201D-01
+              MO Center=  8.2D-01, -2.2D+00,  9.3D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.511311  6 Cl px                31      0.495701  6 Cl px         
+    27     -0.236034  6 Cl px                36      0.200120  6 Cl py         
+    32      0.192281  6 Cl py                37     -0.176511  6 Cl pz         
+    33     -0.170055  6 Cl pz         
+
+ Vector   14  Occ=2.000000D+00  E=-3.752358D-01
+              MO Center=  8.1D-01, -2.1D+00,  9.2D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.546201  6 Cl pz                33      0.528979  6 Cl pz         
+    29     -0.251996  6 Cl pz                35      0.159838  6 Cl px         
+    31      0.153196  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.733968D-01
+              MO Center=  7.8D-01, -2.1D+00,  8.8D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.528395  6 Cl py                32      0.506312  6 Cl py         
+    28     -0.241881  6 Cl py                35     -0.210141  6 Cl px         
+    31     -0.200926  6 Cl px         
+
+ Vector   16  Occ=2.000000D+00  E=-3.016178D-01
+              MO Center=  8.5D-01,  4.6D+00,  2.2D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.498291  2 F  px                12      0.384898  2 F  px         
+    17     -0.312770  2 F  py                18      0.281439  2 F  pz         
+    13     -0.241600  2 F  py                14      0.217391  2 F  pz         
+
+ Vector   17  Occ=2.000000D+00  E=-3.016160D-01
+              MO Center=  8.5D-01,  4.6D+00,  2.2D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.472691  2 F  pz                16     -0.397942  2 F  px         
+    14      0.365124  2 F  pz                12     -0.307387  2 F  px         
+    17     -0.208643  2 F  py                13     -0.161166  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.013191D-01
+              MO Center=  8.4D-01,  4.6D+00,  2.2D+00, r^2= 4.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.532741  2 F  py                13      0.411282  2 F  py         
+    18      0.350162  2 F  pz                14      0.270323  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-2.921992D-02
+              MO Center= -2.9D-01,  4.2D-01, -4.1D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8     -0.412237  1 C  py                 6      0.407985  1 C  s          
+     9      0.338354  1 C  pz                20     -0.306741  3 H  s          
+     4     -0.268018  1 C  py                24     -0.234669  5 H  s          
+     5      0.230998  1 C  pz                 7      0.152128  1 C  px         
+
+ Vector   20  Occ=0.000000D+00  E= 6.988565D-02
+              MO Center= -3.8D-01,  1.0D+00, -3.0D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.732793  3 H  s                  6     -0.609640  1 C  s          
+    24      0.466242  5 H  s                  8     -0.460151  1 C  py         
+     4     -0.251462  1 C  py                 7      0.248365  1 C  px         
+    19      0.190017  3 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 1.775946D-01
+              MO Center= -9.6D-01,  4.3D-01, -8.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.033146  5 H  s                 20     -0.583672  3 H  s          
+     7      0.558513  1 C  px                 9      0.468429  1 C  pz         
+     8      0.426298  1 C  py                 6     -0.341539  1 C  s          
+     3      0.250629  1 C  px                 5      0.200457  1 C  pz         
+     4      0.197828  1 C  py                23      0.157312  5 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 2.825252D-01
+              MO Center=  3.9D-01,  5.3D-01, -1.4D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.894913  4 H  s                  6     -1.185645  1 C  s          
+     7     -0.755583  1 C  px                 9      0.753737  1 C  pz         
+     3     -0.211664  1 C  px                 5      0.193407  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.115189D-01
+              MO Center=  6.7D-01, -1.8D+00,  7.0D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.721593  6 Cl s                 34     -1.579768  6 Cl s          
+    26     -0.413092  6 Cl s                  4     -0.289600  1 C  py         
+     5      0.184406  1 C  pz                 8      0.159450  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.252246D-01
+              MO Center=  6.1D-01, -1.7D+00,  6.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.796588  6 Cl py                36     -0.703000  6 Cl py         
+    33     -0.583073  6 Cl pz                37      0.517608  6 Cl pz         
+    30     -0.499689  6 Cl s                 34      0.482331  6 Cl s          
+     4     -0.417686  1 C  py                 8      0.288252  1 C  py         
+     7     -0.262433  1 C  px                 3      0.242184  1 C  px         
+
+ Vector   25  Occ=0.000000D+00  E= 8.365541D-01
+              MO Center=  3.8D-01, -1.2D+00,  3.8D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.781198  6 Cl px                35     -0.713704  6 Cl px         
+     9      0.605391  1 C  pz                33     -0.564349  6 Cl pz         
+    37      0.520840  6 Cl pz                 7     -0.505660  1 C  px         
+     5     -0.430732  1 C  pz                21      0.336283  4 H  s          
+     3      0.305457  1 C  px                27     -0.227719  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.563916D-01
+              MO Center=  7.8D-01, -2.1D+00,  8.7D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.725271  6 Cl px                32      0.708160  6 Cl py         
+    33      0.678475  6 Cl pz                35     -0.675353  6 Cl px         
+    36     -0.658560  6 Cl py                37     -0.631638  6 Cl pz         
+    27     -0.210288  6 Cl px                28     -0.205377  6 Cl py         
+    29     -0.196716  6 Cl pz                 9     -0.175064  1 C  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.056174D-01
+              MO Center=  2.6D-02, -5.1D-01,  3.4D-02, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.840243  1 C  pz                 7     -0.736567  1 C  px         
+    33      0.542959  6 Cl pz                 5     -0.539503  1 C  pz         
+    31     -0.530487  6 Cl px                37     -0.521484  6 Cl pz         
+    35      0.512897  6 Cl px                21      0.447026  4 H  s          
+     3      0.443862  1 C  px                 6     -0.244684  1 C  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.926579D-01
+              MO Center= -3.8D-01,  6.4D-01, -4.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20     -0.933521  3 H  s                 24      0.895664  5 H  s          
+     7      0.881989  1 C  px                 8      0.858243  1 C  py         
+     9      0.643763  1 C  pz                 4     -0.589266  1 C  py         
+     3     -0.569533  1 C  px                19      0.480331  3 H  s          
+     5     -0.447995  1 C  pz                23     -0.370247  5 H  s          
+
+
+ center of mass
+ --------------
+ x =   1.08063097 y =   0.54043788 z =   1.76483353
+
+ moments of inertia (a.u.)
+ ------------------
+        2256.555887261912           3.318293713833        -103.623736925222
+           3.318293713833         317.584907038066        -354.660479175026
+        -103.623736925222        -354.660479175026        2071.426554021908
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.25   1.99  0.41  1.14  1.28  1.43
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.51
+    3 H    1     0.58   0.21  0.37
+    4 H    1     0.65   0.46  0.19
+    5 H    1     0.60   0.26  0.34
+    6 Cl  17    17.93   2.00  1.96  5.91  1.05  2.92  0.99  3.10
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -3.631033      0.000000     34.714406
+     1   0 1 0     -3.504941      0.000000     18.437148
+     1   0 0 1     -7.056679      0.000000     55.750148
+
+     2   2 0 0    -22.710482      0.000000     75.818053
+     2   1 1 0     -7.404802      0.000000     15.409314
+     2   1 0 1     -6.853293      0.000000    115.466115
+     2   0 2 0   -106.052111      0.000000    973.317505
+     2   0 1 1    -29.494101      0.000000    195.400993
+     2   0 0 2    -37.197308      0.000000    229.488321
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.645854   0.915917  -1.178259    0.042782  -0.064114  -0.010303
+   2 F       1.597223   8.653407   4.160121    0.000229   0.000836   0.000561
+   3 H       0.204365   3.349672   0.594448    0.032838   0.084245   0.040422
+   4 H       0.770328   1.000282  -2.717008    0.000265   0.016336  -0.013811
+   5 H      -3.023960  -0.034426  -2.316230   -0.080475  -0.024562  -0.056213
+   6 Cl      1.544929  -4.073797   1.753965    0.004361  -0.012742   0.039344
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     6
+ neb: final energy  -595.37386223036879     
+ neb: running bead                     7
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.61763858    0.84257151   -1.23714434     2.000
+     2    1.93735437    9.87076302    4.93564455     1.720
+     3    0.35356261    3.73649162    0.91547853     1.300
+     4    0.76650195    0.98068503   -2.72800548     1.300
+     5   -3.33266990   -0.06619848   -2.80235663     1.300
+     6    2.00704069   -4.98939139    2.45911795     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     27,     0 )       0
+    2 (     32,     0 )       0
+    3 (     23,     0 )       0
+    4 (     12,     0 )       0
+    5 (     21,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      147
+ molecular surface =    152.984 angstrom**2
+ molecular volume  =     91.775 angstrom**3
+ G(cav/disp)       =      1.625 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     550.9s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     550.9s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.2636927980  3.68D-05  1.61D-05    550.9
+                 2     -595.2636927950  4.36D-06  2.08D-06    551.1
+                 3     -595.2636927992  1.09D-06  6.68D-07    551.2
+                 4     -595.2636928117  3.93D-07  3.07D-07    551.3
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.2636928117
+ (electrostatic) solvation energy =       595.2636928117 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.263692811701
+      One-electron energy =   -929.070718370140
+      Two-electron energy =    283.485883020996
+ Nuclear repulsion energy =     44.295759744863
+             COSMO energy =      6.025382792579
+
+        Time for solution =      0.5s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9801
+    2  -25.7452
+    3  -11.3859
+    4  -10.3695
+    5   -7.8324
+    6   -7.8324
+    7   -7.8324
+    8   -1.1932
+    9   -0.9475
+   10   -0.9106
+   11   -0.5437
+   12   -0.4624
+   13   -0.3697
+   14   -0.3695
+   15   -0.3688
+   16   -0.3021
+   17   -0.3021
+   18   -0.3021
+   19   -0.0549
+   20    0.0372
+   21    0.1101
+   22    0.3029
+   23    0.7239
+   24    0.8325
+   25    0.8596
+   26    0.8650
+   27    0.8894
+   28    0.9762
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.193222D+00
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843398  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224245  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.475117D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 8.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.564190  6 Cl s                 30      0.554923  6 Cl s          
+    26     -0.465159  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-9.106234D-01
+              MO Center= -9.4D-02,  4.8D-01, -9.5D-01, r^2= 8.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.615087  1 C  s                  2      0.238331  1 C  s          
+    21      0.220176  4 H  s                  1     -0.206775  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.436884D-01
+              MO Center= -5.7D-01,  4.3D-01, -7.3D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.359077  1 C  s                  3     -0.326104  1 C  px         
+     7     -0.283216  1 C  px                 5      0.237258  1 C  pz         
+    21     -0.218953  4 H  s                 24      0.190462  5 H  s          
+     9      0.183025  1 C  pz                22     -0.178984  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-4.623874D-01
+              MO Center= -4.2D-01,  7.5D-01, -4.9D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.303512  1 C  pz                20      0.268234  3 H  s          
+     5      0.257069  1 C  pz                 8      0.226849  1 C  py         
+    24     -0.219466  5 H  s                  7      0.192300  1 C  px         
+     4      0.178280  1 C  py                19      0.157195  3 H  s          
+
+ Vector   13  Occ=2.000000D+00  E=-3.696653D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.432389  6 Cl pz                33      0.410641  6 Cl pz         
+    35     -0.389014  6 Cl px                31     -0.369991  6 Cl px         
+    29     -0.196421  6 Cl pz                27      0.176918  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-3.695375D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.350799  6 Cl py                35      0.336962  6 Cl px         
+    32      0.333658  6 Cl py                31      0.320441  6 Cl px         
+    37      0.319105  6 Cl pz                33      0.303461  6 Cl pz         
+    28     -0.159544  6 Cl py                27     -0.153230  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.687607D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.463084  6 Cl py                32      0.438758  6 Cl py         
+    35     -0.271084  6 Cl px                31     -0.257248  6 Cl px         
+    37     -0.223060  6 Cl pz                28     -0.209987  6 Cl py         
+    33     -0.210790  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.021082D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.412503  2 F  pz                16      0.394926  2 F  px         
+    14      0.318510  2 F  pz                17     -0.315177  2 F  py         
+    12      0.304939  2 F  px                13     -0.243364  2 F  py         
+
+ Vector   17  Occ=2.000000D+00  E=-3.021079D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.508865  2 F  px                12      0.392916  2 F  px         
+    18     -0.385966  2 F  pz                14     -0.298022  2 F  pz         
+
+ Vector   18  Occ=2.000000D+00  E=-3.020908D-01
+              MO Center=  1.0D+00,  5.2D+00,  2.6D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.555489  2 F  py                13      0.428896  2 F  py         
+    18      0.326083  2 F  pz                14      0.251768  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-5.494195D-02
+              MO Center= -3.5D-01,  9.1D-01, -2.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.526865  3 H  s                  6     -0.444474  1 C  s          
+    24      0.361278  5 H  s                  9     -0.252857  1 C  pz         
+     8      0.234515  1 C  py                19      0.203935  3 H  s          
+     5     -0.199253  1 C  pz                 4      0.150958  1 C  py         
+
+ Vector   20  Occ=0.000000D+00  E= 3.724690D-02
+              MO Center= -2.8D-01,  7.7D-01, -4.4D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.598051  1 C  py                20     -0.464836  3 H  s          
+     4      0.357874  1 C  py                 7     -0.242643  1 C  px         
+     6      0.214104  1 C  s                 24     -0.213020  5 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 1.101364D-01
+              MO Center= -9.9D-01,  3.9D-01, -9.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.824570  5 H  s                  7      0.476444  1 C  px         
+     9      0.398499  1 C  pz                20     -0.394361  3 H  s          
+     3      0.269118  1 C  px                 8      0.260712  1 C  py         
+     6     -0.247212  1 C  s                  5      0.215022  1 C  pz         
+    23      0.189111  5 H  s                  4      0.156332  1 C  py         
+
+ Vector   22  Occ=0.000000D+00  E= 3.028718D-01
+              MO Center=  4.2D-01,  5.2D-01, -1.5D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.987839  4 H  s                  6     -1.292378  1 C  s          
+     9      0.785023  1 C  pz                 7     -0.745207  1 C  px         
+     3     -0.202491  1 C  px                 5      0.193535  1 C  pz         
+
+ Vector   23  Occ=0.000000D+00  E= 7.239298D-01
+              MO Center=  9.8D-01, -2.5D+00,  1.2D+00, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.815957  6 Cl s                 34     -1.673072  6 Cl s          
+    26     -0.434043  6 Cl s                  4     -0.170295  1 C  py         
+
+ Vector   24  Occ=0.000000D+00  E= 8.325327D-01
+              MO Center=  7.6D-01, -2.0D+00,  8.9D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.825261  6 Cl py                36     -0.749257  6 Cl py         
+    33     -0.513542  6 Cl pz                37      0.466177  6 Cl pz         
+     4     -0.435317  1 C  py                31     -0.375472  6 Cl px         
+    35      0.340920  6 Cl px                 8      0.331155  1 C  py         
+     5      0.307996  1 C  pz                30     -0.305925  6 Cl s          
+
+ Vector   25  Occ=0.000000D+00  E= 8.596198D-01
+              MO Center=  7.7D-01, -2.0D+00,  9.1D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.824194  6 Cl px                35     -0.763505  6 Cl px         
+    33     -0.745593  6 Cl pz                37      0.690870  6 Cl pz         
+     7     -0.446567  1 C  px                 9      0.428133  1 C  pz         
+     3      0.277807  1 C  px                21      0.272852  4 H  s          
+     5     -0.251299  1 C  pz                27     -0.239390  6 Cl px         
+
+ Vector   26  Occ=0.000000D+00  E= 8.650151D-01
+              MO Center=  1.1D+00, -2.6D+00,  1.3D+00, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.756154  6 Cl py                33      0.712431  6 Cl pz         
+    36     -0.702678  6 Cl py                31      0.684572  6 Cl px         
+    37     -0.662024  6 Cl pz                35     -0.636137  6 Cl px         
+    28     -0.219415  6 Cl py                29     -0.206731  6 Cl pz         
+    27     -0.198646  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 8.893901D-01
+              MO Center= -9.1D-02, -2.1D-01, -1.7D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.884101  1 C  px                 9     -0.870338  1 C  pz         
+     3     -0.534726  1 C  px                21     -0.536341  4 H  s          
+     5      0.510371  1 C  pz                31      0.460123  6 Cl px         
+    35     -0.433485  6 Cl px                 6      0.355933  1 C  s          
+    33     -0.327148  6 Cl pz                37      0.307711  6 Cl pz         
+
+ Vector   28  Occ=0.000000D+00  E= 9.762254D-01
+              MO Center=  5.2D-02, -4.1D-01, -1.2D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.774400  1 C  py                 8     -0.721316  1 C  py         
+    32      0.523949  6 Cl py                36     -0.518825  6 Cl py         
+     3     -0.365198  1 C  px                 7      0.361578  1 C  px         
+    33     -0.346056  6 Cl pz                37      0.342547  6 Cl pz         
+     5     -0.340507  1 C  pz                 9      0.322306  1 C  pz         
+
+
+ center of mass
+ --------------
+ x =   1.41104411 y =   0.40373044 z =   2.32299558
+
+ moments of inertia (a.u.)
+ ------------------
+        3070.493515974749          30.101663712909        -144.914299383816
+          30.101663712909         427.903794321293        -420.250304877771
+        -144.914299383816        -420.250304877771        2825.180138516393
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.19   1.99  0.43  1.08  1.32  1.37
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.53   0.15  0.38
+    4 H    1     0.66   0.48  0.18
+    5 H    1     0.63   0.21  0.42
+    6 Cl  17    17.99   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -4.500308      0.000000     45.637444
+     1   0 1 0     -3.167842      0.000000     13.723621
+     1   0 0 1     -8.705393      0.000000     74.188056
+
+     2   2 0 0    -25.220290      0.000000    116.367772
+     2   1 1 0     -8.207246      0.000000      1.042967
+     2   1 0 1    -11.204400      0.000000    182.119815
+     2   0 2 0   -136.029151      0.000000   1319.273168
+     2   0 1 1    -35.730727      0.000000    224.562247
+     2   0 0 2    -46.392130      0.000000    347.365197
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.617639   0.842572  -1.237144    0.095797  -0.060961  -0.016101
+   2 F       1.937354   9.870763   4.935645    0.000039   0.000113   0.000104
+   3 H       0.353563   3.736492   0.915479    0.023366   0.069125   0.035306
+   4 H       0.766502   0.980685  -2.728005   -0.044502   0.010291   0.035867
+   5 H      -3.332670  -0.066198  -2.802357   -0.075570  -0.016728  -0.056573
+   6 Cl      2.007041  -4.989391   2.459118    0.000869  -0.001841   0.001397
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     7
+ neb: final energy  -595.26369281170139     
+ neb: running bead                     8
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.60059302    0.80280775   -1.25395932     2.000
+     2    2.33802871   11.10815242    5.74359603     1.720
+     3    0.49253520    4.16806595    1.19664014     1.300
+     4    0.70999990    1.02864278   -2.82481520     1.300
+     5   -3.67037416   -0.18302299   -3.34254156     1.300
+     6    2.39469031   -5.90666903    3.12506669     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     27,     0 )       0
+    2 (     32,     0 )       0
+    3 (     27,     0 )       0
+    4 (     14,     0 )       0
+    5 (     23,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      155
+ molecular surface =    161.561 angstrom**2
+ molecular volume  =     96.648 angstrom**3
+ G(cav/disp)       =      1.668 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     551.6s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     551.6s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.1676151435  8.29D-06  2.46D-06    551.6
+                 2     -595.1676151307  4.94D-07  3.60D-07    551.8
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.1676151307
+ (electrostatic) solvation energy =       595.1676151307 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.167615130700
+      One-electron energy =   -918.408396894417
+      Two-electron energy =    278.313332740669
+ Nuclear repulsion energy =     38.827224865046
+             COSMO energy =      6.100224158002
+
+        Time for solution =      0.2s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9778
+    2  -25.7449
+    3  -11.3638
+    4  -10.3674
+    5   -7.8303
+    6   -7.8303
+    7   -7.8303
+    8   -1.1930
+    9   -0.9462
+   10   -0.8893
+   11   -0.5089
+   12   -0.3981
+   13   -0.3683
+   14   -0.3683
+   15   -0.3683
+   16   -0.3019
+   17   -0.3019
+   18   -0.3019
+   19   -0.0881
+   20    0.0378
+   21    0.0576
+   22    0.3026
+   23    0.7296
+   24    0.8595
+   25    0.8666
+   26    0.8668
+   27    0.9033
+   28    0.9492
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.192985D+00
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.461849D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 8.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.565236  6 Cl s                 30      0.554648  6 Cl s          
+    26     -0.465345  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.892838D-01
+              MO Center= -6.4D-02,  4.8D-01, -1.0D+00, r^2= 8.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.602308  1 C  s                  2      0.240339  1 C  s          
+    21      0.227878  4 H  s                  1     -0.205218  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-5.088647D-01
+              MO Center= -4.7D-01,  4.6D-01, -6.2D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.456376  1 C  s                  5      0.296750  1 C  pz         
+     3     -0.276677  1 C  px                 9      0.246302  1 C  pz         
+     7     -0.238850  1 C  px                21     -0.218341  4 H  s          
+    22     -0.201419  4 H  s          
+
+ Vector   12  Occ=2.000000D+00  E=-3.981457D-01
+              MO Center= -6.5D-01,  6.0D-01, -7.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.334189  5 H  s                  9     -0.278770  1 C  pz         
+    20     -0.259789  3 H  s                  7     -0.243978  1 C  px         
+     5     -0.210523  1 C  pz                 8     -0.210358  1 C  py         
+     3     -0.179818  1 C  px                23      0.166790  5 H  s          
+     4     -0.152359  1 C  py         
+
+ Vector   13  Occ=2.000000D+00  E=-3.683092D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.480768  6 Cl px                31      0.455890  6 Cl px         
+    37     -0.323875  6 Cl pz                33     -0.307145  6 Cl pz         
+    27     -0.218139  6 Cl px         
+
+ Vector   14  Occ=2.000000D+00  E=-3.682989D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.425674  6 Cl pz                33      0.403611  6 Cl pz         
+    35      0.315970  6 Cl px                31      0.299599  6 Cl px         
+    36      0.241571  6 Cl py                32      0.229198  6 Cl py         
+    29     -0.193127  6 Cl pz         
+
+ Vector   15  Occ=2.000000D+00  E=-3.682779D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.526838  6 Cl py                32      0.499257  6 Cl py         
+    28     -0.238923  6 Cl py                37     -0.230944  6 Cl pz         
+    33     -0.218751  6 Cl pz         
+
+ Vector   16  Occ=2.000000D+00  E=-3.018765D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.495055  2 F  py                18      0.384825  2 F  pz         
+    13      0.382237  2 F  py                14      0.297127  2 F  pz         
+    16      0.179738  2 F  px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.018692D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.523793  2 F  pz                14      0.404432  2 F  pz         
+    17     -0.336502  2 F  py                13     -0.259821  2 F  py         
+    16     -0.194624  2 F  px                12     -0.150274  2 F  px         
+
+ Vector   18  Occ=2.000000D+00  E=-3.018690D-01
+              MO Center=  1.2D+00,  5.9D+00,  3.0D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.596060  2 F  px                12      0.460231  2 F  px         
+    17     -0.259153  2 F  py                13     -0.200098  2 F  py         
+
+ Vector   19  Occ=0.000000D+00  E=-8.809123D-02
+              MO Center= -3.6D-01,  1.3D+00, -1.3D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.597084  3 H  s                 24      0.395488  5 H  s          
+     6     -0.328484  1 C  s                 19      0.251688  3 H  s          
+
+ Vector   20  Occ=0.000000D+00  E= 3.782282D-02
+              MO Center= -2.5D-01,  6.1D-01, -5.2D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.655193  1 C  py                 4      0.397490  1 C  py         
+    20     -0.318193  3 H  s                  7     -0.198059  1 C  px         
+
+ Vector   21  Occ=0.000000D+00  E= 5.758657D-02
+              MO Center= -9.7D-01,  3.7D-01, -1.0D+00, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.659669  5 H  s                  7      0.456966  1 C  px         
+     9      0.364139  1 C  pz                 3      0.292611  1 C  px         
+    20     -0.288112  3 H  s                  5      0.226287  1 C  pz         
+    23      0.194720  5 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 3.026436D-01
+              MO Center=  3.8D-01,  5.4D-01, -1.5D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.958001  4 H  s                  6     -1.270452  1 C  s          
+     9      0.814023  1 C  pz                 7     -0.680244  1 C  px         
+     5      0.212536  1 C  pz                 3     -0.190965  1 C  px         
+
+ Vector   23  Occ=0.000000D+00  E= 7.296391D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.858419  6 Cl s                 34     -1.713872  6 Cl s          
+    26     -0.443685  6 Cl s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.595181D-01
+              MO Center=  1.1D+00, -2.8D+00,  1.5D+00, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.932111  6 Cl py                36     -0.862631  6 Cl py         
+    33     -0.579183  6 Cl pz                37      0.535999  6 Cl pz         
+    31     -0.446216  6 Cl px                35      0.412964  6 Cl px         
+    28     -0.270831  6 Cl py                 4     -0.258403  1 C  py         
+     9     -0.210599  1 C  pz                 8      0.207892  1 C  py         
+
+ Vector   25  Occ=0.000000D+00  E= 8.665913D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.6D+00, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.942494  6 Cl px                35     -0.875542  6 Cl px         
+    33     -0.811691  6 Cl pz                37      0.754029  6 Cl pz         
+    27     -0.273522  6 Cl px                29      0.235562  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.668017D-01
+              MO Center=  1.3D+00, -3.1D+00,  1.7D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.769181  6 Cl py                33      0.726694  6 Cl pz         
+    36     -0.714616  6 Cl py                37     -0.675141  6 Cl pz         
+    31      0.662404  6 Cl px                35     -0.615412  6 Cl px         
+    28     -0.223217  6 Cl py                29     -0.210888  6 Cl pz         
+    27     -0.192231  6 Cl px         
+
+ Vector   27  Occ=0.000000D+00  E= 9.033373D-01
+              MO Center= -3.6D-01,  3.3D-01, -5.1D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     -0.984645  1 C  pz                 7      0.926236  1 C  px         
+    21     -0.594361  4 H  s                  3     -0.589459  1 C  px         
+     5      0.578232  1 C  pz                 6      0.400423  1 C  s          
+    22     -0.271436  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.491598D-01
+              MO Center= -1.6D-01,  8.1D-02, -4.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.900200  1 C  py                 8     -0.777439  1 C  py         
+     3     -0.447078  1 C  px                 7      0.429167  1 C  px         
+     5     -0.304961  1 C  pz                32      0.276364  6 Cl py         
+    36     -0.266933  6 Cl py                 9      0.249080  1 C  pz         
+    33     -0.190212  6 Cl pz                37      0.183699  6 Cl pz         
+
+
+ center of mass
+ --------------
+ x =   1.71710189 y =   0.27792592 z =   2.87490817
+
+ moments of inertia (a.u.)
+ ------------------
+        4022.908039303138          36.439169934845        -196.216472407401
+          36.439169934845         557.268568222372        -502.141407741247
+        -196.216472407401        -502.141407741247        3704.891408642528
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.18   1.99  0.45  1.03  1.37  1.33
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.43   0.11  0.32
+    4 H    1     0.70   0.48  0.22
+    5 H    1     0.70   0.18  0.51
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -5.105241      0.000000     55.680596
+     1   0 1 0     -2.800479      0.000000      9.390530
+     1   0 0 1     -9.984445      0.000000     92.324026
+
+     2   2 0 0    -28.572311      0.000000    163.067222
+     2   1 1 0    -10.268087      0.000000     -6.156265
+     2   1 0 1    -16.900956      0.000000    263.449732
+     2   0 2 0   -168.680400      0.000000   1725.959396
+     2   0 1 1    -43.085782      0.000000    257.061754
+     2   0 0 2    -57.817936      0.000000    492.941366
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.600593   0.802808  -1.253959    0.055064  -0.045158   0.025677
+   2 F       2.338029  11.108152   5.743596    0.000027   0.000061   0.000067
+   3 H       0.492535   4.168066   1.196640    0.013876   0.049163   0.024499
+   4 H       0.710000   1.028643  -2.824815   -0.007238   0.009356  -0.001257
+   5 H      -3.670374  -0.183023  -3.342542   -0.061758  -0.013124  -0.049306
+   6 Cl      2.394690  -5.906669   3.125067    0.000029  -0.000297   0.000319
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     8
+ neb: final energy  -595.16761513070026     
+ neb: running bead                     9
+ in cosmo_initialize ...
+
+ solvent parameters
+ solvname_short: unkn    
+ solvname_long:  unknown                            
+ dielec:       78.4000
+
+          ---------------
+          -cosmo- solvent
+          ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
+ dielectric constant -eps-     =  78.40
+ screen = (eps-1)/(eps    )    =   0.98724
+ surface charge correction     = lagrangian
+
+ solvent accessible surface
+ --------------------------
+
+ ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
+     1   -0.57948444    0.75741298   -1.26671899     2.000
+     2    2.69855675   12.54987691    6.47678210     1.720
+     3    0.62159135    4.69120578    1.47066691     1.300
+     4    0.65253361    1.06707387   -2.93308986     1.300
+     5   -3.99626194   -0.34727953   -3.85948420     1.300
+     6    2.63126053   -6.82301623    3.47570410     2.050
+ number of segments per atom =         32
+ number of   points per atom =         32
+ atom (   nspa,  nppa )
+ ----------------------
+    1 (     26,     0 )       0
+    2 (     32,     0 )       0
+    3 (     29,     0 )       0
+    4 (     15,     0 )       0
+    5 (     27,     0 )       0
+    6 (     32,     0 )       0
+ number of -cosmo- surface points =      161
+ molecular surface =    168.125 angstrom**2
+ molecular volume  =    100.158 angstrom**3
+ G(cav/disp)       =      1.701 kcal/mol
+ -lineq- algorithm             =   1
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
+    6 17.000  2.050
+ ...... end of -cosmo- initialization ......
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+
+  ao basis        = "ao basis"
+  functions       =    37
+  atoms           =     6
+  closed shells   =    18
+  open shells     =     0
+  charge          =  -1.00
+  wavefunction    = RHF 
+  input vectors   = ./neb-fch3cl.movecs
+  output vectors  = ./neb-fch3cl.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21g                   5        9   3s2p
+ F                           3-21g                   5        9   3s2p
+ H                           3-21g                   2        2   2s
+ Cl                          3-21g                   7       13   4s3p
+
+
+
+ Forming initial guess at     552.0s
+
+
+ Loading old vectors from job with title :
+
+F-CH3-Cl- NEB calculations
+
+
+ Starting SCF solution at     552.0s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-06
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-08
+ ----------------------------------------------
+
+     COSMO solvation phase
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1     -595.0967947499  5.95D-06  2.53D-06    552.0
+                 2     -595.0967947540  9.42D-07  8.76D-07    552.2
+ 
+                  COSMO solvation results
+                  -----------------------
+ 
+                 gas phase energy =         0.0000000000
+                 sol phase energy =      -595.0967947540
+ (electrostatic) solvation energy =       595.0967947540 (******** kcal/mol)
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =   -595.096794753980
+      One-electron energy =   -910.236264237621
+      Two-electron energy =    274.308066971954
+ Nuclear repulsion energy =     34.756017128915
+             COSMO energy =      6.075385382772
+
+        Time for solution =      0.2s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1 -103.9778
+    2  -25.7453
+    3  -11.3555
+    4  -10.3674
+    5   -7.8303
+    6   -7.8303
+    7   -7.8303
+    8   -1.1934
+    9   -0.9463
+   10   -0.8782
+   11   -0.4984
+   12   -0.3684
+   13   -0.3684
+   14   -0.3684
+   15   -0.3447
+   16   -0.3023
+   17   -0.3023
+   18   -0.3023
+   19   -0.1105
+   20    0.0194
+   21    0.0377
+   22    0.2964
+   23    0.7300
+   24    0.8658
+   25    0.8667
+   26    0.8667
+   27    0.9176
+   28    0.9228
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    8  Occ=2.000000D+00  E=-1.193408D+00
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 3.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.843402  2 F  s                 10     -0.254353  2 F  s          
+    11      0.224240  2 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-9.462687D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 8.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.565312  6 Cl s                 30      0.554587  6 Cl s          
+    26     -0.465337  6 Cl s          
+
+ Vector   10  Occ=2.000000D+00  E=-8.782002D-01
+              MO Center= -5.7D-02,  4.7D-01, -1.0D+00, r^2= 8.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.599393  1 C  s                  2      0.246202  1 C  s          
+    21      0.227313  4 H  s                  1     -0.205764  1 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-4.984463D-01
+              MO Center= -3.9D-01,  4.2D-01, -5.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.500832  1 C  s                  5      0.341510  1 C  pz         
+     9      0.290480  1 C  pz                 3     -0.236407  1 C  px         
+    21     -0.217657  4 H  s                 22     -0.213907  4 H  s          
+     7     -0.198151  1 C  px         
+
+ Vector   12  Occ=2.000000D+00  E=-3.684260D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.493763  6 Cl py                32      0.467977  6 Cl py         
+    37     -0.299048  6 Cl pz                33     -0.283430  6 Cl pz         
+    28     -0.223947  6 Cl py         
+
+ Vector   13  Occ=2.000000D+00  E=-3.684079D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.402652  6 Cl px                37     -0.385814  6 Cl pz         
+    31      0.381698  6 Cl px                33     -0.365742  6 Cl pz         
+    27     -0.182651  6 Cl px                29      0.175015  6 Cl pz         
+    36     -0.168929  6 Cl py                32     -0.160133  6 Cl py         
+
+ Vector   14  Occ=2.000000D+00  E=-3.684057D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.413628  6 Cl px                31      0.392108  6 Cl px         
+    37      0.318189  6 Cl pz                33      0.301632  6 Cl pz         
+    36      0.259194  6 Cl py                32      0.245717  6 Cl py         
+    27     -0.187632  6 Cl px         
+
+ Vector   15  Occ=2.000000D+00  E=-3.446549D-01
+              MO Center= -1.1D+00,  3.2D-01, -1.2D+00, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.487231  5 H  s                  7     -0.268590  1 C  px         
+     9     -0.250526  1 C  pz                20     -0.192756  3 H  s          
+    23      0.190452  5 H  s                  3     -0.187649  1 C  px         
+     5     -0.175469  1 C  pz                 8     -0.169739  1 C  py         
+
+ Vector   16  Occ=2.000000D+00  E=-3.022998D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.514843  2 F  py                13      0.397516  2 F  py         
+    18      0.368918  2 F  pz                14      0.284845  2 F  pz         
+    16      0.155926  2 F  px         
+
+ Vector   17  Occ=2.000000D+00  E=-3.022914D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.485682  2 F  pz                14      0.375005  2 F  pz         
+    16     -0.364939  2 F  px                12     -0.281777  2 F  px         
+    17     -0.237496  2 F  py                13     -0.183376  2 F  py         
+
+ Vector   18  Occ=2.000000D+00  E=-3.022913D-01
+              MO Center=  1.4D+00,  6.6D+00,  3.4D+00, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.517666  2 F  px                12      0.399701  2 F  px         
+    17     -0.322501  2 F  py                13     -0.249010  2 F  py         
+    18      0.231270  2 F  pz                14      0.178569  2 F  pz         
+
+ Vector   19  Occ=0.000000D+00  E=-1.104997D-01
+              MO Center= -8.8D-02,  1.9D+00,  2.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.657564  3 H  s                 24      0.321195  5 H  s          
+    19      0.304445  3 H  s                  6     -0.175790  1 C  s          
+
+ Vector   20  Occ=0.000000D+00  E= 1.935949D-02
+              MO Center= -8.9D-01,  3.8D-01, -1.0D+00, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.551051  5 H  s                  7      0.372155  1 C  px         
+     9      0.303429  1 C  pz                 8      0.290884  1 C  py         
+    20     -0.262522  3 H  s                  3      0.259295  1 C  px         
+     5      0.206395  1 C  pz                 4      0.197495  1 C  py         
+    23      0.173582  5 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 3.769907D-02
+              MO Center= -3.2D-01,  4.3D-01, -6.7D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.603992  1 C  py                 4      0.361953  1 C  py         
+     7     -0.331526  1 C  px                 3     -0.204117  1 C  px         
+
+ Vector   22  Occ=0.000000D+00  E= 2.964259D-01
+              MO Center=  3.3D-01,  5.6D-01, -1.5D+00, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.894502  4 H  s                  6     -1.212296  1 C  s          
+     9      0.824545  1 C  pz                 7     -0.614307  1 C  px         
+     5      0.230924  1 C  pz                 3     -0.179237  1 C  px         
+     8     -0.159988  1 C  py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.299736D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.861672  6 Cl s                 34     -1.716971  6 Cl s          
+    26     -0.444431  6 Cl s          
+
+ Vector   24  Occ=0.000000D+00  E= 8.657893D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.993433  6 Cl py                36     -0.922485  6 Cl py         
+    33     -0.599659  6 Cl pz                37      0.556833  6 Cl pz         
+    31     -0.437734  6 Cl px                35      0.406475  6 Cl px         
+    28     -0.288344  6 Cl py                29      0.174051  6 Cl pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.666999D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.914461  6 Cl px                35     -0.849531  6 Cl px         
+    33     -0.843532  6 Cl pz                37      0.783636  6 Cl pz         
+    27     -0.265384  6 Cl px                29      0.244800  6 Cl pz         
+
+ Vector   26  Occ=0.000000D+00  E= 8.667129D-01
+              MO Center=  1.4D+00, -3.6D+00,  1.8D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.740133  6 Cl py                31      0.726781  6 Cl px         
+    33      0.695121  6 Cl pz                36     -0.687585  6 Cl py         
+    35     -0.675181  6 Cl px                37     -0.645769  6 Cl pz         
+    28     -0.214793  6 Cl py                27     -0.210918  6 Cl px         
+    29     -0.201730  6 Cl pz         
+
+ Vector   27  Occ=0.000000D+00  E= 9.175977D-01
+              MO Center= -4.3D-01,  3.8D-01, -4.7D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.073958  1 C  pz                 7     -0.802494  1 C  px         
+     5     -0.696864  1 C  pz                21      0.539336  4 H  s          
+     3      0.524563  1 C  px                 6     -0.338074  1 C  s          
+    22      0.270198  4 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 9.228369D-01
+              MO Center= -7.7D-02,  1.1D+00, -2.2D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.847679  1 C  py                 8     -0.714272  1 C  py         
+    19      0.681039  3 H  s                 20     -0.469611  3 H  s          
+     5      0.205381  1 C  pz                 7     -0.205323  1 C  px         
+    21      0.188363  4 H  s          
+
+
+ center of mass
+ --------------
+ x =   1.93624816 y =   0.20838812 z =   3.24718567
+
+ moments of inertia (a.u.)
+ ------------------
+        5184.562136366378          12.454856890105        -241.436155937529
+          12.454856890105         679.815697788374        -661.916951407270
+        -241.436155937529        -661.916951407270        4790.249115953592
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 C    6     6.11   1.99  0.48  0.98  1.41  1.25
+    2 F    9    10.00   1.98  0.41  2.48  1.61  3.52
+    3 H    1     0.20   0.05  0.15
+    4 H    1     0.72   0.48  0.24
+    5 H    1     0.97   0.21  0.75
+    6 Cl  17    18.00   2.00  1.96  5.91  1.04  2.93  1.00  3.16
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -1.000000      0.000000     35.000000
+
+     1   1 0 0     -4.628571      0.000000     62.819396
+     1   0 1 0     -1.845279      0.000000      6.913094
+     1   0 0 1     -9.897055      0.000000    104.455787
+
+     2   2 0 0    -34.741123      0.000000    202.037019
+     2   1 1 0    -13.474001      0.000000      1.962410
+     2   1 0 1    -25.112869      0.000000    331.602875
+     2   0 2 0   -206.940258      0.000000   2235.613761
+     2   0 1 1    -52.868769      0.000000    327.747131
+     2   0 0 2    -70.814422      0.000000    618.196137
+
+                              NWChem Gradients Module
+                              -----------------------
+
+
+                            F-CH3-Cl- NEB calculations
+
+
+  wavefunction    =   RHF     
+
+
+
+                         RHF ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -0.579484   0.757413  -1.266719    0.045529  -0.009448   0.039741
+   2 F       2.698557  12.549877   6.476782    0.000025   0.000067   0.000062
+   3 H       0.621591   4.691206   1.470667    0.003819   0.016941   0.007832
+   4 H       0.652534   1.067074  -2.933090    0.002481   0.005565  -0.006670
+   5 H      -3.996262  -0.347280  -3.859484   -0.051873  -0.013026  -0.041044
+   6 Cl      2.631261  -6.823016   3.475704    0.000018  -0.000100   0.000078
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     9
+ neb: final energy  -595.09679475398036     
+ neb: reducing timestep=   6.2500000000000012E-003
+ neb: sum0a,sum0b,sum0,sum0_old=  0.20884579607414477       0.20888861579881096       0.20888861579881096       0.20884579607414477                         9 F   9.7656250000000019E-005
+ neb: imax,Gmax=                   35  0.17773683817196193     
+ neb: switching to damped Verlet, time_step=   3.1250000000000006E-003
+
+ neb: Path Energy #                   10
+ neb: ----------------------------
+ neb:                     1  -595.65115723259021     
+ neb:                     2  -595.52681143813777     
+ neb:                     3  -595.58900722026146     
+ neb:                     4  -595.58029585904080     
+ neb:                     5  -595.51775416183534     
+ neb:                     6  -595.37386223036879     
+ neb:                     7  -595.26369281170139     
+ neb:                     8  -595.16761513070026     
+ neb:                     9  -595.09679475398036     
+ neb:                    10  -595.04783025341237     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.595E+03                                                                           *
+ neb:   :                                                                                   
+ neb:   :                                                                                  *
+ neb:   :                                                                                   
+ neb:   :                                                                          *        
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                 *                 
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                       *                           
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                 *                            *                                    
+ neb:   :                                                                                   
+ neb:   :                           *        *                                              
+ neb:   :                                                                                   
+ neb: -0.596E+03 *                                                                          
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.550E+01                            0.100E+02
+ neb:                                            Path
+
+ XYZ FILE for bead_list:bead                                              
+ ------------------------------------------
+                    6
+energy=   -595.651157
+C          -0.242172    0.528714   -0.336648
+F           0.328794    2.985738    1.251552
+H           0.032035    1.308003    0.323185
+H           0.261046    0.507589   -1.282406
+H          -1.287512    0.305184   -0.406538
+Cl          0.443329   -1.154023    0.502493
+                    6
+energy=   -595.526811
+C          -0.252837    0.540591   -0.383966
+F          -0.005823    2.335263    0.827475
+H           0.134799    1.125596    0.305119
+H           0.266521    0.522256   -1.242394
+H          -1.201267    0.412251   -0.137584
+Cl          0.353261   -0.811819    0.391750
+                    6
+energy=   -595.589007
+C          -0.317452    0.537542   -0.615668
+F           0.254456    2.518359    1.467220
+H          -0.088141    1.401585   -0.051765
+H           0.433399    0.496002   -1.350359
+H          -1.212427    0.370650   -0.082329
+Cl          0.409003   -0.971306    0.649412
+                    6
+energy=   -595.580296
+C          -0.311063    0.529485   -0.580725
+F           0.573968    3.214054    1.769675
+H          -0.139752    1.454690    0.048758
+H           0.405528    0.509446   -1.411887
+H          -1.395878    0.358992   -0.405441
+Cl          0.520940   -1.394329    0.788069
+                    6
+energy=   -595.517754
+C          -0.293496    0.504803   -0.557817
+F           0.555555    3.976520    1.858973
+H          -0.018943    1.556931    0.207639
+H           0.397238    0.516668   -1.418819
+H          -1.414485    0.198910   -1.009472
+Cl          0.534722   -1.632667    0.785672
+                    6
+energy=   -595.373862
+C          -0.341771    0.484682   -0.623508
+F           0.845213    4.579184    2.201440
+H           0.108145    1.772569    0.314568
+H           0.407640    0.529326   -1.437778
+H          -1.600210   -0.018218   -1.225696
+Cl          0.817541   -2.155760    0.928158
+                    6
+energy=   -595.263693
+C          -0.326840    0.445869   -0.654668
+F           1.025203    5.223381    2.611830
+H           0.187097    1.977265    0.484450
+H           0.405615    0.518956   -1.443598
+H          -1.763572   -0.035031   -1.482943
+Cl          1.062080   -2.640271    1.301309
+                    6
+energy=   -595.167615
+C          -0.317820    0.424827   -0.663566
+F           1.237231    5.878179    3.039379
+H           0.260638    2.205645    0.633234
+H           0.375716    0.544334   -1.494827
+H          -1.942278   -0.096852   -1.768796
+Cl          1.267215   -3.125673    1.653713
+                    6
+energy=   -595.096795
+C          -0.306650    0.400806   -0.670319
+F           1.428014    6.641106    3.427364
+H           0.328932    2.482478    0.778243
+H           0.345306    0.564671   -1.552124
+H          -2.114730   -0.183772   -2.042350
+Cl          1.392403   -3.610583    1.839263
+                    6
+energy=   -595.047830
+C          -0.278489    0.392031   -0.644219
+F           1.618810    7.399685    3.810026
+H           0.393519    2.748464    0.912445
+H           0.325709    0.588209   -1.628685
+H          -2.315267   -0.279580   -2.341241
+Cl          1.521820   -4.094653    2.013293
+
+      
+     NEB Method
+     algorithm      =         3 (QN Fixed Point - Damped Verlet)
+     maxiter        =        10
+     nbeads         =        10
+     nhist          =        10
+     natoms         =         6
+     system type    =         0
+     stepsize       = 0.313E-02
+     trust          = 0.100E+00
+     kbeads         = 0.100E+01
+     Gmax tolerance = 0.450E-03
+     Grms tolerance = 0.300E-03
+     Xmax tolerance = 0.180E-03
+     Xrms tolerance = 0.120E-03
+     First Replica  = frozen
+     Last Replica   = frozen
+      
+
+     Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
+     ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
+@neb   10    -595.375745    -595.517754    -595.651157    -595.047830  0.17774  0.03407  0.00001  0.00000    552.8
+                                                       ok       ok  
+
  it,converged=                   10 F
 @neb   NEB calculation not converged
 @neb  Try increasing number of steps or...Try increasing the number of beads.
+@neb
+@neb                                          Final NEB Path Energy
+@neb Energy (au)
+@neb -0.595E+03                                                                           *
+@neb   :                                                                                   
+@neb   :                                                                                  *
+@neb   :                                                                                   
+@neb   :                                                                          *        
+@neb   :                                                                                   
+@neb   :                                                                                   
+@neb   :                                                                 *                 
+@neb   :                                                                                   
+@neb   :                                                                                   
+@neb   :                                                       *                           
+@neb   :                                                                                   
+@neb   :                                                                                   
+@neb   :                                                                                   
+@neb   :                                                                                   
+@neb   :                 *                            *                                    
+@neb   :                                                                                   
+@neb   :                           *        *                                              
+@neb   :                                                                                   
+@neb -0.596E+03 *                                                                          
+@neb            |....................................|....................................|
+@neb       0.100E+01                            0.550E+01                            0.100E+02
+@neb                                            Path
 
- Task  times  cpu:       96.5s     wall:       98.3s
+ Task  times  cpu:      263.7s     wall:      263.7s
 
 
                                 NWChem Input Module
@@ -172423,17 +168349,6 @@ Cl          0.362171   -1.189840    0.319491
   No active global arrays
 
 
-
-                         GA Statistics for process    0
-                         ------------------------------
-
-       create   destroy   get      put      acc     scatter   gather  read&inc
-calls: 1.91e+05 1.91e+05 1.28e+07 4.98e+05 7.65e+05    0        0     4.18e+05 
-number of processes/call -7.07e+11 -4.07e+12 1.71e+12 0.00e+00 0.00e+00
-bytes total:             1.82e+09 8.50e+08 3.83e+08 0.00e+00 0.00e+00 3.34e+06
-bytes remote:            1.34e+08 2.53e+07 4.12e+07 0.00e+00 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 129720 bytes
-
 MA_summarize_allocated_blocks: starting scan ...
 MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
 MA usage statistics:
@@ -172444,9 +168359,9 @@ MA usage statistics:
 	current number of blocks	         0	         0
 	maximum number of blocks	        32	        40
 	current total bytes		         0	         0
-	maximum total bytes		   2161960	  22510024
-	maximum total K-bytes		      2162	     22511
-	maximum total M-bytes		         3	        23
+	maximum total bytes		     80136	  22510056
+	maximum total K-bytes		        81	     22511
+	maximum total M-bytes		         1	        23
 
 
                                      CITATION
@@ -172454,33 +168369,769 @@ MA usage statistics:
                 Please cite the following reference when publishing
                            results obtained with NWChem:
 
-                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
-              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
-                        E. Apra, T.L. Windus, W.A. de Jong
-                 "NWChem: a comprehensive and scalable open-source
-                  solution for large scale molecular simulations"
-                      Comput. Phys. Commun. 181, 1477 (2010)
-                           doi:10.1016/j.cpc.2010.04.018
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
 
                                       AUTHORS
                                       -------
-          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
-       T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
-        J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
-    S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa,
-      Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov,
-            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
-   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
-        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
-      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
-    M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
-      Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
-      G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall,
-      J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt,
-      P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall,
-    D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson,
-     J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
-      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
-      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
+  E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
+       A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
+   H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
+    K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
+     M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
+     S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
+      V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
+        J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
+        A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
+     D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
+     B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis,
+     A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
+   H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
+    K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
+   H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
+   A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
+   R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
+   K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
+                               A. T. Wong, Z. Zhang.
 
- Total times  cpu:      370.7s     wall:      377.9s
+ Total times  cpu:      553.5s     wall:      553.5s
+[1723371837.973207] [t153:113931:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.079988] [t153:113931:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.950376] [t153:113931:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.950567] [t153:113931:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.029383] [t153:113931:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.839383] [t155:182134:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371837.919943] [t155:182134:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.978864] [t155:182134:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.979065] [t155:182134:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.051221] [t155:182134:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371839.574827] [t154:80600:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371839.665944] [t154:80600:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.961874] [t154:80600:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.962062] [t154:80600:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.027315] [t154:80600:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371838.038778] [t156:149232:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.142009] [t156:149232:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.959470] [t156:149232:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.959654] [t156:149232:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.034784] [t156:149232:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.866510] [t153:113914:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371837.952616] [t153:113914:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.931526] [t153:113914:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.931683] [t153:113914:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.024657] [t153:113914:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.970469] [t153:113934:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.088141] [t153:113934:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.930765] [t153:113934:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.930937] [t153:113934:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.023857] [t153:113934:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.890972] [t155:182153:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371837.976151] [t155:182153:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.961217] [t155:182153:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.961406] [t155:182153:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.035054] [t155:182153:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371839.586293] [t155:182930:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371839.676071] [t155:182930:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.961201] [t155:182930:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.961387] [t155:182930:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.035081] [t155:182930:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.975458] [t153:113919:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.096467] [t153:113919:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.930563] [t153:113919:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.930734] [t153:113919:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.024537] [t153:113919:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.920934] [t154:79798:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.017735] [t154:79798:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.984293] [t154:79798:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.984479] [t154:79798:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.051396] [t154:79798:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.921578] [t154:79795:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.005317] [t154:79795:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.961468] [t154:79795:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.961684] [t154:79795:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.027037] [t154:79795:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.987495] [t156:149166:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.077924] [t156:149166:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.981320] [t156:149166:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.981477] [t156:149166:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.043400] [t156:149166:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.893637] [t153:113894:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371837.976977] [t153:113894:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.936654] [t153:113894:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.936811] [t153:113894:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.024787] [t153:113894:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.831205] [t155:182183:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371837.913470] [t155:182183:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.961280] [t155:182183:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.961475] [t155:182183:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.034449] [t155:182183:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371839.595536] [t155:182920:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371839.708813] [t155:182920:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.965532] [t155:182920:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.965720] [t155:182920:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.034786] [t155:182920:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371839.595545] [t155:182935:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371839.709857] [t155:182935:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.965729] [t155:182935:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.965922] [t155:182935:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.047576] [t155:182935:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371839.478846] [t153:114687:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371839.563507] [t153:114687:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.934967] [t153:114687:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.935155] [t153:114687:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.024114] [t153:114687:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371839.537608] [t153:114686:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371839.637535] [t153:114686:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.934524] [t153:114686:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.934709] [t153:114686:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.024057] [t153:114686:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371839.596183] [t155:182918:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371839.706791] [t155:182918:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.965131] [t155:182918:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.965314] [t155:182918:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.047389] [t155:182918:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.976523] [t153:114032:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.075407] [t153:114032:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.930848] [t153:114032:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.931030] [t153:114032:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.023771] [t153:114032:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.976525] [t153:114041:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.085436] [t153:114041:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.950319] [t153:114041:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.950513] [t153:114041:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.028564] [t153:114041:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371839.591512] [t155:182929:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371839.703952] [t155:182929:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.964836] [t155:182929:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.965019] [t155:182929:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.035499] [t155:182929:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.988278] [t154:79815:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.089314] [t154:79815:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.961872] [t154:79815:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.962034] [t154:79815:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.027362] [t154:79815:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.994280] [t154:79903:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.107672] [t154:79903:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.961248] [t154:79903:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.961414] [t154:79903:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.026274] [t154:79903:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.974801] [t153:114033:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.072834] [t153:114033:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.938980] [t153:114033:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.939157] [t153:114033:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.024304] [t153:114033:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.901558] [t153:113868:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371837.994251] [t153:113868:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.934971] [t153:113868:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.935130] [t153:113868:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.024888] [t153:113868:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.881143] [t153:113874:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371837.968892] [t153:113874:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.931117] [t153:113874:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.931282] [t153:113874:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.024609] [t153:113874:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371839.591710] [t155:182928:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371839.702277] [t155:182928:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.965410] [t155:182928:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.965596] [t155:182928:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.047464] [t155:182928:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371839.568773] [t155:182922:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371839.670848] [t155:182922:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.965639] [t155:182922:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.965832] [t155:182922:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.047425] [t155:182922:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.881020] [t153:113890:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371837.972487] [t153:113890:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.930526] [t153:113890:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.930706] [t153:113890:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.024510] [t153:113890:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.961126] [t153:113921:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.057295] [t153:113921:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.946563] [t153:113921:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.946718] [t153:113921:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.029358] [t153:113921:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.977119] [t153:113896:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.091269] [t153:113896:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.934588] [t153:113896:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.934781] [t153:113896:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.024034] [t153:113896:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371839.533996] [t153:114685:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371839.632268] [t153:114685:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.932204] [t153:114685:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.932383] [t153:114685:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.023927] [t153:114685:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.770758] [t155:182185:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371837.854996] [t155:182185:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.965073] [t155:182185:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.965271] [t155:182185:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.047354] [t155:182185:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.972855] [t153:114044:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.092251] [t153:114044:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.934575] [t153:114044:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.934763] [t153:114044:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.024003] [t153:114044:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.881296] [t153:113871:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371837.970169] [t153:113871:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.931159] [t153:113871:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.931321] [t153:113871:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.024538] [t153:113871:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371838.013116] [t156:149161:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.109004] [t156:149161:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.959558] [t156:149161:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.959747] [t156:149161:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.035371] [t156:149161:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371838.024635] [t156:149162:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.116687] [t156:149162:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.959442] [t156:149162:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.959619] [t156:149162:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.001416] [t156:149162:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.836708] [t155:182182:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371837.919031] [t155:182182:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.968295] [t155:182182:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.968497] [t155:182182:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.047560] [t155:182182:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.920589] [t155:182133:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.032172] [t155:182133:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.964584] [t155:182133:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.964739] [t155:182133:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.034961] [t155:182133:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.833664] [t153:113867:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371837.934153] [t153:113867:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.939568] [t153:113867:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.939729] [t153:113867:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.024908] [t153:113867:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.929128] [t154:79796:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.034578] [t154:79796:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.961575] [t154:79796:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.961803] [t154:79796:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.027045] [t154:79796:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371839.537007] [t153:114683:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371839.638864] [t153:114683:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.934600] [t153:114683:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.934754] [t153:114683:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.024742] [t153:114683:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.902350] [t153:113907:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.010389] [t153:113907:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.934311] [t153:113907:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.934484] [t153:113907:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.024858] [t153:113907:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.810275] [t155:182181:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371837.892622] [t155:182181:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.967449] [t155:182181:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.967648] [t155:182181:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.047533] [t155:182181:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.932168] [t155:182228:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.043330] [t155:182228:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.964568] [t155:182228:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.964726] [t155:182228:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.035608] [t155:182228:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371839.535137] [t153:114691:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371839.631164] [t153:114691:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.938535] [t153:114691:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.938689] [t153:114691:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.024930] [t153:114691:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.977192] [t153:113929:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.094874] [t153:113929:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.930633] [t153:113929:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.930809] [t153:113929:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.023828] [t153:113929:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.935131] [t155:182227:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.050142] [t155:182227:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.960936] [t155:182227:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.961100] [t155:182227:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.034829] [t155:182227:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371839.536502] [t153:114684:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371839.638501] [t153:114684:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.934959] [t153:114684:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.935112] [t153:114684:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.024886] [t153:114684:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.932350] [t155:182232:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.041037] [t155:182232:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.961009] [t155:182232:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.961182] [t155:182232:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.034943] [t155:182232:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.976721] [t153:113879:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.094648] [t153:113879:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.940611] [t153:113879:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.940780] [t153:113879:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.024373] [t153:113879:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.749910] [t154:79771:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371837.844263] [t154:79771:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.961346] [t154:79771:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.961538] [t154:79771:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.027265] [t154:79771:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.973728] [t153:114042:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.065850] [t153:114042:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.935031] [t153:114042:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.935198] [t153:114042:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.024229] [t153:114042:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.938352] [t155:182230:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.058637] [t155:182230:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.964937] [t155:182230:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.965096] [t155:182230:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.048517] [t155:182230:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371839.595821] [t155:182937:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371839.709871] [t155:182937:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.961417] [t155:182937:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.961620] [t155:182937:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.034432] [t155:182937:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371839.589269] [t155:182921:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371839.684587] [t155:182921:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.960836] [t155:182921:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.960990] [t155:182921:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.005851] [t155:182921:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.936072] [t155:182226:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.052698] [t155:182226:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.964968] [t155:182226:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.965143] [t155:182226:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.048481] [t155:182226:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.937842] [t155:182233:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.056980] [t155:182233:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.960925] [t155:182233:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.961085] [t155:182233:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.035059] [t155:182233:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371839.589165] [t155:182925:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371839.685674] [t155:182925:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.966291] [t155:182925:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.966444] [t155:182925:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.048644] [t155:182925:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.994790] [t154:79821:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.106284] [t154:79821:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.961157] [t154:79821:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.961325] [t154:79821:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.025453] [t154:79821:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.933517] [t153:113918:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.014309] [t153:113918:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.948323] [t153:113918:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.948494] [t153:113918:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.024946] [t153:113918:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371838.043698] [t156:149226:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.153427] [t156:149226:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.959229] [t156:149226:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.959398] [t156:149226:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.035353] [t156:149226:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.970594] [t153:113920:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.093836] [t153:113920:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.940179] [t153:113920:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.940351] [t153:113920:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.024346] [t153:113920:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371839.528175] [t153:114689:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371839.623627] [t153:114689:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.936568] [t153:114689:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.936734] [t153:114689:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.024209] [t153:114689:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.994196] [t154:79819:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.114914] [t154:79819:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.961108] [t154:79819:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.961273] [t154:79819:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.024972] [t154:79819:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371839.528243] [t153:114692:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371839.622669] [t153:114692:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.935958] [t153:114692:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.936122] [t153:114692:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.024279] [t153:114692:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371839.530284] [t153:114688:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371839.625780] [t153:114688:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.931433] [t153:114688:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.931627] [t153:114688:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.023893] [t153:114688:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.933677] [t155:182234:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.046944] [t155:182234:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.960952] [t155:182234:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.961112] [t155:182234:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.018497] [t155:182234:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371839.529406] [t153:114690:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371839.625480] [t153:114690:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.934469] [t153:114690:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.934644] [t153:114690:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.024143] [t153:114690:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.835590] [t155:182184:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371837.917435] [t155:182184:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.963110] [t155:182184:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.963286] [t155:182184:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.034927] [t155:182184:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.991390] [t154:79902:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.117237] [t154:79902:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.961031] [t154:79902:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.961208] [t154:79902:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.001580] [t154:79902:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371839.536949] [t153:114697:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371839.639924] [t153:114697:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.934578] [t153:114697:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.934730] [t153:114697:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.024820] [t153:114697:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.934484] [t155:182222:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.051578] [t155:182222:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.978683] [t155:182222:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.978838] [t155:182222:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.048727] [t155:182222:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371839.592293] [t155:182919:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371839.701252] [t155:182919:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.964857] [t155:182919:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.965041] [t155:182919:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.034972] [t155:182919:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.996088] [t154:79820:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.111292] [t154:79820:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.961609] [t154:79820:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.961796] [t154:79820:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.026300] [t154:79820:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.937671] [t155:182231:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.057087] [t155:182231:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.965016] [t155:182231:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.965184] [t155:182231:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.049533] [t155:182231:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.933531] [t153:113908:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.013197] [t153:113908:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.934233] [t153:113908:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.934389] [t153:113908:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.024738] [t153:113908:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.890973] [t153:113909:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371837.975101] [t153:113909:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.938246] [t153:113909:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.938405] [t153:113909:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.024920] [t153:113909:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.923060] [t155:182132:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.029878] [t155:182132:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.967254] [t155:182132:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.967412] [t155:182132:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.048711] [t155:182132:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371838.036225] [t156:149237:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.135732] [t156:149237:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.959472] [t156:149237:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.959663] [t156:149237:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.001808] [t156:149237:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.937717] [t155:182187:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.057443] [t155:182187:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.977646] [t155:182187:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.977805] [t155:182187:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.051553] [t155:182187:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.924495] [t155:182131:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.031865] [t155:182131:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.965487] [t155:182131:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.965646] [t155:182131:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.049157] [t155:182131:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.984745] [t154:79816:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.080992] [t154:79816:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.961569] [t154:79816:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.961747] [t154:79816:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.026645] [t154:79816:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371839.563361] [t154:80603:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371839.654611] [t154:80603:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.962272] [t154:80603:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.962473] [t154:80603:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.027352] [t154:80603:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.937638] [t155:182139:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.054952] [t155:182139:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.960974] [t155:182139:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.961132] [t155:182139:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.035030] [t155:182139:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.919493] [t155:182216:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.023151] [t155:182216:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.964985] [t155:182216:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.965150] [t155:182216:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.048581] [t155:182216:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.859535] [t155:182140:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371837.945356] [t155:182140:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.974181] [t155:182140:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.974355] [t155:182140:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.048199] [t155:182140:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.993035] [t154:79823:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.112517] [t154:79823:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.962224] [t154:79823:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.962383] [t154:79823:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.027456] [t154:79823:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.921310] [t155:182186:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.028207] [t155:182186:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.965233] [t155:182186:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.965391] [t155:182186:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.018508] [t155:182186:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.840070] [t154:79758:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371837.929979] [t154:79758:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.961857] [t154:79758:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.962049] [t154:79758:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.027332] [t154:79758:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371839.573013] [t154:80598:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371839.664340] [t154:80598:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.961577] [t154:80598:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.961757] [t154:80598:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.026670] [t154:80598:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.996786] [t154:79818:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.117362] [t154:79818:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.961044] [t154:79818:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.961208] [t154:79818:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.001270] [t154:79818:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371839.596276] [t155:182936:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371839.711011] [t155:182936:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.970336] [t155:182936:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.970525] [t155:182936:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.048242] [t155:182936:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.984085] [t154:79811:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.083056] [t154:79811:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.980275] [t154:79811:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.980433] [t154:79811:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.051370] [t154:79811:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371839.580073] [t154:80607:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371839.680556] [t154:80607:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.963656] [t154:80607:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.963813] [t154:80607:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.019129] [t154:80607:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371839.580167] [t154:80606:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371839.680599] [t154:80606:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.961072] [t154:80606:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.961225] [t154:80606:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.024621] [t154:80606:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.996269] [t154:79817:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.114776] [t154:79817:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.961134] [t154:79817:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.961297] [t154:79817:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.025485] [t154:79817:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.978817] [t154:79804:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.092477] [t154:79804:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.961763] [t154:79804:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.961995] [t154:79804:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.026785] [t154:79804:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371839.571368] [t154:80604:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371839.664033] [t154:80604:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.970179] [t154:80604:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.970362] [t154:80604:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.027612] [t154:80604:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.996127] [t154:79910:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.113271] [t154:79910:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.983846] [t154:79910:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.984017] [t154:79910:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.051769] [t154:79910:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.925949] [t154:79801:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.029761] [t154:79801:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.961354] [t154:79801:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.961534] [t154:79801:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.027284] [t154:79801:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371839.437929] [t156:149943:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371839.522527] [t156:149943:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.963515] [t156:149943:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.963708] [t156:149943:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.035257] [t156:149943:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.991122] [t154:79785:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.095550] [t154:79785:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.971309] [t154:79785:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.971464] [t154:79785:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.041509] [t154:79785:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.991855] [t154:79812:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.115966] [t154:79812:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.961243] [t154:79812:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.961399] [t154:79812:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.025920] [t154:79812:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371839.577738] [t154:80601:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371839.674485] [t154:80601:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.976818] [t154:80601:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.977011] [t154:80601:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.040936] [t154:80601:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371839.578811] [t154:80602:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371839.678705] [t154:80602:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.981082] [t154:80602:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.981289] [t154:80602:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.041469] [t154:80602:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.990303] [t154:79770:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.094040] [t154:79770:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.961185] [t154:79770:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.961356] [t154:79770:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.001284] [t154:79770:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.958427] [t154:79799:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.037454] [t154:79799:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.962200] [t154:79799:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.962393] [t154:79799:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.027310] [t154:79799:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.912210] [t154:79797:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371837.990195] [t154:79797:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.962889] [t154:79797:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.963064] [t154:79797:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.027363] [t154:79797:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.927959] [t154:79803:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.033070] [t154:79803:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.961340] [t154:79803:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.961524] [t154:79803:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.027276] [t154:79803:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371841.807285] [t154:79803:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[3]: tag(dc_mlx5/mlx5_0:1); 
+[1723371838.047953] [t156:149169:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.154678] [t156:149169:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.963946] [t156:149169:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.964133] [t156:149169:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.001445] [t156:149169:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.987246] [t156:149221:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.078872] [t156:149221:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.963662] [t156:149221:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.963824] [t156:149221:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.037998] [t156:149221:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371839.567103] [t154:80599:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371839.656113] [t154:80599:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.981812] [t154:80599:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.982014] [t154:80599:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.050063] [t154:80599:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371838.026863] [t156:149171:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.130629] [t156:149171:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.959639] [t156:149171:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.959831] [t156:149171:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.035400] [t156:149171:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.830762] [t154:79757:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371837.911519] [t154:79757:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.961275] [t154:79757:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.961465] [t154:79757:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.027066] [t154:79757:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371838.038558] [t156:149240:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.147736] [t156:149240:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.981276] [t156:149240:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.981461] [t156:149240:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.047436] [t156:149240:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371838.039484] [t156:149242:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.151567] [t156:149242:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.963645] [t156:149242:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.963847] [t156:149242:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.035437] [t156:149242:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371839.571799] [t156:149947:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371839.658054] [t156:149947:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.964039] [t156:149947:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.964242] [t156:149947:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.041043] [t156:149947:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371838.038484] [t156:149236:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.149400] [t156:149236:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.963876] [t156:149236:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.964059] [t156:149236:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.036137] [t156:149236:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371838.040669] [t156:149238:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.151109] [t156:149238:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.964003] [t156:149238:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.964190] [t156:149238:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.038952] [t156:149238:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.940223] [t156:149220:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.019889] [t156:149220:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.963612] [t156:149220:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.963771] [t156:149220:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.036137] [t156:149220:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371839.577752] [t154:80605:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371839.677611] [t154:80605:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.961293] [t154:80605:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.961470] [t154:80605:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.027072] [t154:80605:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371838.035103] [t156:149233:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.134579] [t156:149233:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.964011] [t156:149233:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.964204] [t156:149233:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.038863] [t156:149233:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.755718] [t156:149157:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371837.852174] [t156:149157:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.963647] [t156:149157:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.963809] [t156:149157:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.037964] [t156:149157:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371838.037434] [t156:149163:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.154244] [t156:149163:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.968031] [t156:149163:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.968222] [t156:149163:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.042279] [t156:149163:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371839.511340] [t156:149956:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371839.604835] [t156:149956:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.973434] [t156:149956:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.973601] [t156:149956:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.047454] [t156:149956:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371839.574545] [t156:149948:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371839.686416] [t156:149948:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.963684] [t156:149948:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.963843] [t156:149948:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.039311] [t156:149948:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371839.574549] [t156:149954:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371839.675125] [t156:149954:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.966248] [t156:149954:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.966415] [t156:149954:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.040673] [t156:149954:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.982714] [t156:149223:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.073242] [t156:149223:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.959305] [t156:149223:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.959471] [t156:149223:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.035372] [t156:149223:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371841.807417] [t156:149223:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[3]: tag(dc_mlx5/mlx5_0:1); 
+[1723371838.031989] [t156:149241:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.126329] [t156:149241:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.964176] [t156:149241:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.964366] [t156:149241:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.039792] [t156:149241:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371838.034525] [t156:149235:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.128066] [t156:149235:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.964306] [t156:149235:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.964508] [t156:149235:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.039715] [t156:149235:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371838.002098] [t156:149219:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.095656] [t156:149219:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.959197] [t156:149219:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.959371] [t156:149219:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.035075] [t156:149219:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371839.573865] [t156:149942:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371839.686763] [t156:149942:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.959273] [t156:149942:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.959425] [t156:149942:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.035407] [t156:149942:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371839.573803] [t156:149945:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371839.689057] [t156:149945:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.965761] [t156:149945:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.965919] [t156:149945:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.038080] [t156:149945:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371839.572691] [t156:149944:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371839.683860] [t156:149944:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.963713] [t156:149944:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.963874] [t156:149944:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.035216] [t156:149944:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371839.514763] [t156:149958:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371839.606350] [t156:149958:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.959246] [t156:149958:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.959411] [t156:149958:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.034776] [t156:149958:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371839.573174] [t156:149946:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371839.688049] [t156:149946:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.973671] [t156:149946:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.973825] [t156:149946:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.043320] [t156:149946:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371839.573193] [t156:149959:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371839.686651] [t156:149959:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.965672] [t156:149959:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.965832] [t156:149959:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.038560] [t156:149959:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.980146] [t156:149218:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.071323] [t156:149218:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.982059] [t156:149218:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.982212] [t156:149218:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.041146] [t156:149218:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.864431] [t156:149158:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371837.948324] [t156:149158:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.963941] [t156:149158:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.964101] [t156:149158:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.038932] [t156:149158:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371837.990035] [t156:149224:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371838.077243] [t156:149224:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.963584] [t156:149224:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.963742] [t156:149224:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.035431] [t156:149224:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723371839.574877] [t156:149957:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723371839.689548] [t156:149957:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723371839.966948] [t156:149957:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723371839.967102] [t156:149957:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723371840.040251] [t156:149957:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
diff --git a/QA/tests/neb-isobutene/neb-isobutene.out b/QA/tests/neb-isobutene/neb-isobutene.out
index 5f5b48b4c5..06f2c34aeb 100644
--- a/QA/tests/neb-isobutene/neb-isobutene.out
+++ b/QA/tests/neb-isobutene/neb-isobutene.out
@@ -1,4 +1,10 @@
- argument  1 = neb-isobutene.nw
+[1723372398.893449] [t153:116151:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372398.983353] [t153:116151:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.798034] [t153:116151:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.798250] [t153:116151:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.871619] [t153:116151:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+ argument  1 = /tahoma/edo/actions-runner/_work/nwchem/nwchem-dev.10335779727.229.ompi41x/QA/tests/neb-isobutene/neb-isobutene.nw
+  NWChem w/ OpenMP: maximum threads =    1
 
 
 
@@ -81,6 +87,7 @@ string
   freeze1 .true.
   freezeN .true.
   nhist 5
+  reset
 end
 task dft string ignore
 
@@ -97,7 +104,7 @@ task dft neb ignore
                                          
 
 
-             Northwest Computational Chemistry Package (NWChem) 6.1.1
+             Northwest Computational Chemistry Package (NWChem) 7.2.1
              --------------------------------------------------------
 
 
@@ -105,7 +112,7 @@ task dft neb ignore
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
 
-                              Copyright (c) 1994-2012
+                              Copyright (c) 1994-2022
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
 
@@ -130,20 +137,21 @@ task dft neb ignore
            Job information
            ---------------
 
-    hostname        = WE24397
-    program         = nwchem
-    date            = Mon Mar 18 11:36:57 2013
+    hostname        = t153.emsl.pnl.gov
+    program         = /opt/nwchem/bin/nwchem
+    date            = Sun Aug 11 03:33:22 2024
 
-    compiled        = Mon_Mar_18_10:23:39_2013
-    source          = /Users/bylaska/nwchem-releases/nwchem
-    nwchem branch   = Development
-    nwchem revision = 23824
-    ga revision     = 10153
-    input           = neb-isobutene.nw
+    compiled        = Sun_Aug_11_01:20:04_2024
+    source          = /nwchem
+    nwchem branch   = 7.2.1
+    nwchem revision = v7.2.0-beta1-1135-g56a11b4944
+    ga revision     = v5.8.2-165-gb9c55c74
+    use scalapack   = T
+    input           = /tahoma/edo/actions-runner/_work/nwchem/nwchem-dev.10335779727.229.ompi41x/QA/tests/neb-isobutene/neb-isobutene.nw
     prefix          = neb-isobutene.
     data base       = ./neb-isobutene.db
     status          = startup
-    nproc           =        4
+    nproc           =      140
     time left       =     -1s
 
 
@@ -151,10 +159,10 @@ task dft neb ignore
            Memory information
            ------------------
 
-    heap     =   13107201 doubles =    100.0 Mbytes
-    stack    =   13107201 doubles =    100.0 Mbytes
-    global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
-    total    =   52428802 doubles =    400.0 Mbytes
+    heap     =    142647228 doubles =     1088.3 Mbytes
+    stack    =    142647233 doubles =     1088.3 Mbytes
+    global   =     81512704 doubles =      621.9 Mbytes (distinct from heap & stack)
+    total    =    366807165 doubles =     2798.5 Mbytes
     verify   = yes
     hardfail = no 
 
@@ -163,7 +171,7 @@ task dft neb ignore
            ---------------------
 
   0 permanent = .
-  0 scratch   = .
+  0 scratch   = /big_scratch
 
 
 
@@ -174,6 +182,9 @@ task dft neb ignore
 
                     Isobutene rearrangement - NEB calculations
                     ------------------------------------------
+  library name resolved from: environment
+  library file name is: </cluster/apps/nwchem/nwchem/src/basis/libraries/>
+  
 
 
  Summary of "ao basis" -> "" (cartesian)
@@ -191,6 +202,8 @@ task dft neb ignore
           ------
           auto-z
           ------
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
 
                              Geometry "geometry" -> ""
@@ -242,7 +255,7 @@ task dft neb ignore
     3 Stretch                  1     4                       1.09397
     4 Stretch                  1     5                       1.09834
     5 Stretch                  2     6                       1.51700
-    6 Stretch                  2    10                       1.33450
+    6 Stretch                  2    10                       1.33451
     7 Stretch                  6     7                       1.09834
     8 Stretch                  6     8                       1.09397
     9 Stretch                  6     9                       1.09834
@@ -360,6 +373,8 @@ task dft neb ignore
           ------
           auto-z
           ------
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
 
                          Geometry "endgeom" -> "        "
@@ -532,29 +547,31 @@ task dft neb ignore
                     Isobutene rearrangement - NEB calculations
 
 
- NEW NEB CHAIN, INITIALIZING
+ neb: NEW NEB CHAIN, INITIALIZING
   - Generating initial path by linear interpolation
     + number images =    5
-    + neb_start (geometry) geometry -->
- neb_end (endgeom) geometry
+    + neb_start (geometry) geometry --> neb_end (endgeom) geometry
   - Imposing neb_end (endgeom) geometry onto neb_start (geometry) geometry
     + initial rmsq =   2.091541
     + imposed rmsq =   1.861568
 
- maximum gradient threshold         (gmax) =   0.000450
- rms gradient threshold             (grms) =   0.000300
- maximum cartesian step threshold   (xmax) =   0.000180
- rms cartesian step threshold       (xrms) =   0.000120
+neb: maximum gradient threshold         (gmax) =   0.000450
+neb: rms gradient threshold             (grms) =   0.000300
+neb: maximum cartesian step threshold   (xmax) =   0.000180
+neb: rms cartesian step threshold       (xrms) =   0.000120
 
- step size                      (stepsize) =   0.010000
- fixed trust radius                (trust) =   0.100000
- maximum number of steps         (maxiter) =    5
- number of images in path         (nbeads) =    5
- number of histories               (nhist) =   10
- number of atoms                           =   12
- NEB spring constant in a.u.      (kbeads) =   0.001000
- NEB algorithm                 (algorithm) =    0 (Fixed Point                   )
- NEB movecs filename                       = neb-isobutene.movecs                                                            
+neb: step size                      (stepsize) =   0.010000
+neb: fixed trust radius                (trust) =   0.100000
+neb: maximum number of steps         (maxiter) =    5
+neb: number of images in path         (nbeads) =    5
+neb: number of histories               (nhist) =   10
+neb: number of atoms                           =   12
+neb: system type                               =    0
+neb: NEB spring constant in a.u.      (kbeads) =   0.001000
+neb: NEB algorithm                 (algorithm) =    3 (QN Fixed Point - Damped Verlet)
+neb: NEB movecs filename                       = neb-isobutene.movecs                                                            
+neb: First Replica = frozen
+neb: Last Replica  = frozen
 
 
  neb: Calculating Initial Path Energy
@@ -598,6 +615,16 @@ task dft neb ignore
 
 
 
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+
+
  Summary of "ao basis" -> "ao basis" (cartesian)
  ------------------------------------------------------------------------------
        Tag                 Description            Shells   Functions and Types
@@ -622,9 +649,9 @@ task dft neb ignore
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -653,7 +680,7 @@ task dft neb ignore
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -665,16 +692,12 @@ task dft neb ignore
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
       Superposition of Atomic Density Guess
       -------------------------------------
@@ -690,77 +713,96 @@ task dft neb ignore
  HOMO         =      -0.278406
  LUMO         =       0.048690
 
-   Time after variat. SCF:      0.2
-   Time prior to 1st pass:      0.2
+   Time after variat. SCF:      2.1
+   Time prior to 1st pass:      2.1
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 172937
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.906D+05 #integrals = 8.738D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =    922190
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12226574
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.61            85606916
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3313094148 -2.76D+02  9.95D-03  3.81D-01     0.7
- d= 0,ls=0.0,diis     2   -156.3627312524 -3.14D-02  7.96D-03  8.03D-02     1.0
- d= 0,ls=0.0,diis     3   -156.3579965861  4.73D-03  4.66D-03  1.13D-01     1.3
- d= 0,ls=0.0,diis     4   -156.3732192155 -1.52D-02  2.30D-04  1.78D-04     1.6
- d= 0,ls=0.0,diis     5   -156.3732390022 -1.98D-05  1.13D-04  3.05D-05     1.9
+ d= 0,ls=0.0,diis     1   -156.3313092203 -2.76D+02  9.95D-03  3.81D-01     2.2
+ d= 0,ls=0.0,diis     2   -156.3627310055 -3.14D-02  7.96D-03  8.03D-02     2.2
+ d= 0,ls=0.0,diis     3   -156.3579964340  4.73D-03  4.66D-03  1.13D-01     2.3
+ d= 0,ls=0.0,diis     4   -156.3732190380 -1.52D-02  2.30D-04  1.78D-04     2.3
+ d= 0,ls=0.0,diis     5   -156.3732388212 -1.98D-05  1.13D-04  3.05D-05     2.3
   Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3732431832 -4.18D-06  1.49D-05  2.04D-07     2.2
- d= 0,ls=0.0,diis     7   -156.3732432164 -3.32D-08  3.90D-06  5.56D-09     2.5
+ d= 0,ls=0.0,diis     6   -156.3732430016 -4.18D-06  1.48D-05  2.04D-07     2.4
+ d= 0,ls=0.0,diis     7   -156.3732430348 -3.32D-08  3.90D-06  5.56D-09     2.4
 
 
-         Total DFT energy =     -156.373243216418
-      One electron energy =     -444.503404336501
-           Coulomb energy =      193.516806863347
-    Exchange-Corr. energy =      -24.588177052891
+         Total DFT energy =     -156.373243034757
+      One electron energy =     -444.503406132000
+           Coulomb energy =      193.516808682382
+    Exchange-Corr. energy =      -24.588176894765
  Nuclear repulsion energy =      119.201531309626
 
- Numeric. integr. density =       31.999996997628
+ Numeric. integr. density =       31.999996997287
 
-     Total iterative time =      2.3s
+     Total iterative time =      0.3s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
+ Vector    1  Occ=2.000000D+00  E=-1.013012D+01
+              MO Center=  5.2D-03,  1.3D-01,  1.9D-03, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985518   2 C  s                11      0.109937   2 C  s         
+    15     -0.094795   2 C  s                45      0.033127  10 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011319D+01
+              MO Center= -2.7D-02, -6.8D-01, -1.0D-02, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.697643   1 C  s                25     -0.697649   6 C  s         
+     2      0.081151   1 C  s                26     -0.081151   6 C  s         
+     6     -0.072216   1 C  s                30      0.072217   6 C  s         
+    16     -0.025819   2 C  px        
+
+ Vector    3  Occ=2.000000D+00  E=-1.011269D+01
+              MO Center= -2.7D-02, -6.8D-01, -1.0D-02, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.696815   1 C  s                25      0.696809   6 C  s         
+     2      0.077930   1 C  s                26      0.077930   6 C  s         
+     6     -0.061184   1 C  s                30     -0.061183   6 C  s         
+    10      0.028179   2 C  s         
+
  Vector    4  Occ=2.000000D+00  E=-1.010165D+01
               MO Center=  5.8D-02,  1.5D+00,  2.1D-02, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985099  10 C  s         
+    40      0.985099  10 C  s                41      0.106434  10 C  s         
+    45     -0.080915  10 C  s                15      0.025170   2 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.026566D-01
+ Vector    5  Occ=2.000000D+00  E=-8.026565D-01
               MO Center=  2.4D-03,  6.0D-02,  8.8D-04, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     15      0.333155   2 C  s                 6      0.239406   1 C  s         
-    30      0.239406   6 C  s                45      0.199211  10 C  s         
+    30      0.239406   6 C  s                45      0.199210  10 C  s         
     11      0.171770   2 C  s                10     -0.162039   2 C  s         
+    41      0.113922  10 C  s                40     -0.103190  10 C  s         
+     1     -0.099513   1 C  s                25     -0.099513   6 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.902452D-01
+ Vector    6  Occ=2.000000D+00  E=-6.902451D-01
               MO Center= -2.5D-02, -6.2D-01, -9.1D-03, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.461694   1 C  s                30     -0.461694   6 C  s         
+     6      0.461693   1 C  s                30     -0.461693   6 C  s         
      1     -0.151368   1 C  s                25      0.151368   6 C  s         
+     2      0.143107   1 C  s                26     -0.143107   6 C  s         
+    12     -0.142103   2 C  px               21      0.093281   4 H  s         
+    36     -0.093281   8 H  s                19      0.084707   3 H  s         
 
  Vector    7  Occ=2.000000D+00  E=-6.783660D-01
               MO Center=  1.5D-02,  3.8D-01,  5.6D-03, r^2= 2.8D+00
@@ -769,39 +811,48 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     45      0.416773  10 C  s                 6     -0.292834   1 C  s         
     30     -0.292834   6 C  s                13      0.195960   2 C  py        
     41      0.172649  10 C  s                40     -0.163781  10 C  s         
+     1      0.095769   1 C  s                25      0.095769   6 C  s         
+    49      0.094882  11 H  s                51      0.094882  12 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.206209D-01
+ Vector    8  Occ=2.000000D+00  E=-5.206207D-01
               MO Center=  1.9D-02,  4.8D-01,  7.0D-03, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.464192   2 C  s                45     -0.283506  10 C  s         
+    15      0.464190   2 C  s                45     -0.283506  10 C  s         
     43     -0.213954  10 C  py                6     -0.185792   1 C  s         
-    30     -0.185792   6 C  s         
+    30     -0.185792   6 C  s                 3      0.146500   1 C  px        
+    27     -0.140540   6 C  px               11      0.138913   2 C  s         
+    10     -0.134608   2 C  s                49     -0.126487  11 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.517936D-01
+ Vector    9  Occ=2.000000D+00  E=-4.517935D-01
               MO Center=  1.8D-02,  4.6D-01,  6.7D-03, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     42      0.273618  10 C  px               12      0.209014   2 C  px        
     28      0.176597   6 C  py               46      0.176844  10 C  px        
-     4     -0.172383   1 C  py               16      0.151829   2 C  px        
+     4     -0.172383   1 C  py               16      0.151828   2 C  px        
+    49     -0.143813  11 H  s                51      0.143813  12 H  s         
+    32      0.115841   6 C  py               50     -0.116357  11 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.432452D-01
+ Vector   10  Occ=2.000000D+00  E=-4.432451D-01
               MO Center=  5.3D-03,  1.3D-01,  2.0D-03, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     13      0.235271   2 C  py               43     -0.218630  10 C  py        
     27      0.202516   6 C  px                3     -0.194031   1 C  px        
-    17      0.155643   2 C  py               21      0.150684   4 H  s         
-    36      0.150684   8 H  s         
+    17      0.155642   2 C  py               21      0.150684   4 H  s         
+    36      0.150684   8 H  s                31      0.141754   6 C  px        
+     7     -0.135132   1 C  px               47     -0.127272  10 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.296024D-01
+ Vector   11  Occ=2.000000D+00  E=-4.296023D-01
               MO Center= -3.1D-02, -7.8D-01, -1.2D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.250874   1 C  pz               29      0.250871   6 C  pz        
      9      0.185102   1 C  pz               33      0.185099   6 C  pz        
-    14      0.159009   2 C  pz        
+    14      0.159009   2 C  pz               19     -0.137183   3 H  s         
+    23      0.137086   5 H  s                34      0.137143   7 H  s         
+    38     -0.137126   9 H  s                20     -0.126644   3 H  s         
 
  Vector   12  Occ=2.000000D+00  E=-3.842980D-01
               MO Center= -3.9D-02, -9.8D-01, -1.4D-02, r^2= 2.9D+00
@@ -811,170 +862,407 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      9      0.223248   1 C  pz               33     -0.223244   6 C  pz        
     19     -0.161641   3 H  s                23      0.161465   5 H  s         
     34     -0.161586   7 H  s                38      0.161520   9 H  s         
+    20     -0.146942   3 H  s                24      0.146765   5 H  s         
 
  Vector   13  Occ=2.000000D+00  E=-3.691808D-01
               MO Center= -7.9D-04, -2.0D-02, -1.2D-04, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.202257   1 C  py               42      0.199676  10 C  px        
+     4      0.202256   1 C  py               42      0.199675  10 C  px        
     28     -0.190515   6 C  py               21      0.174331   4 H  s         
-    36     -0.174331   8 H  s                22      0.164859   4 H  s         
-    37     -0.164859   8 H  s                27     -0.160188   6 C  px        
-     8      0.158910   1 C  py        
+    36     -0.174331   8 H  s                22      0.164860   4 H  s         
+    37     -0.164860   8 H  s                27     -0.160188   6 C  px        
+     8      0.158909   1 C  py               32     -0.149625   6 C  py        
 
- Vector   14  Occ=2.000000D+00  E=-3.646683D-01
+ Vector   14  Occ=2.000000D+00  E=-3.646681D-01
               MO Center= -7.5D-03, -1.9D-01, -2.6D-03, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     13      0.275646   2 C  py               43     -0.247637  10 C  py        
     28     -0.232995   6 C  py                4     -0.231134   1 C  py        
      8     -0.188481   1 C  py               32     -0.188887   6 C  py        
-    17      0.173370   2 C  py        
+    17      0.173371   2 C  py               47     -0.136404  10 C  py        
+    20      0.109166   3 H  s                24      0.109380   5 H  s         
 
  Vector   15  Occ=2.000000D+00  E=-3.344744D-01
               MO Center=  1.1D-02,  2.7D-01,  4.0D-03, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     12      0.293019   2 C  px                3     -0.242671   1 C  px        
-    27     -0.235243   6 C  px               16      0.202498   2 C  px        
-     7     -0.192683   1 C  px               31     -0.187363   6 C  px        
-    42     -0.185408  10 C  px               46     -0.157746  10 C  px        
+    27     -0.235242   6 C  px               16      0.202498   2 C  px        
+     7     -0.192683   1 C  px               31     -0.187362   6 C  px        
+    42     -0.185408  10 C  px               46     -0.157747  10 C  px        
     50      0.153449  11 H  s                52     -0.153449  12 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.417056D-01
+ Vector   16  Occ=2.000000D+00  E=-2.417055D-01
               MO Center=  2.5D-02,  6.3D-01,  9.2D-03, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     48      0.377680  10 C  pz               44      0.348768  10 C  pz        
     18      0.311076   2 C  pz               14      0.309002   2 C  pz        
+    20      0.125168   3 H  s                24     -0.125108   5 H  s         
+    35     -0.125144   7 H  s                39      0.125133   9 H  s         
+     5     -0.083225   1 C  pz               29     -0.083225   6 C  pz        
 
- Vector   17  Occ=0.000000D+00  E= 3.568653D-02
+ Vector   17  Occ=0.000000D+00  E= 3.568670D-02
               MO Center=  2.2D-02,  5.6D-01,  8.2D-03, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.639317  10 C  pz               18      0.616686   2 C  pz        
+    48     -0.639317  10 C  pz               18      0.616687   2 C  pz        
     14      0.374315   2 C  pz               44     -0.343149  10 C  pz        
-    20      0.260014   3 H  s                24     -0.259729   5 H  s         
-    35     -0.259920   7 H  s                39      0.259823   9 H  s         
+    20      0.260013   3 H  s                24     -0.259728   5 H  s         
+    35     -0.259919   7 H  s                39      0.259822   9 H  s         
+     9      0.104701   1 C  pz               33      0.104690   6 C  pz        
 
- Vector   18  Occ=0.000000D+00  E= 1.199218D-01
+ Vector   18  Occ=0.000000D+00  E= 1.199227D-01
               MO Center= -1.2D-02, -3.1D-01, -4.5D-03, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.236311   1 C  s                30      1.236311   6 C  s         
-    22     -0.695914   4 H  s                37     -0.695914   8 H  s         
-    45      0.662110  10 C  s                20     -0.620549   3 H  s         
-    24     -0.620743   5 H  s                35     -0.620615   7 H  s         
-    39     -0.620677   9 H  s                50     -0.526011  11 H  s         
+     6      1.236309   1 C  s                30      1.236309   6 C  s         
+    22     -0.695920   4 H  s                37     -0.695920   8 H  s         
+    45      0.662116  10 C  s                20     -0.620546   3 H  s         
+    24     -0.620739   5 H  s                35     -0.620611   7 H  s         
+    39     -0.620673   9 H  s                50     -0.526011  11 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.580381D-01
+ Vector   19  Occ=0.000000D+00  E= 1.580386D-01
               MO Center= -1.6D-02, -4.1D-01, -5.7D-03, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22     -0.780462   4 H  s                37     -0.780462   8 H  s         
-     8      0.757918   1 C  py               32      0.733624   6 C  py        
-    20      0.660857   3 H  s                24      0.660533   5 H  s         
-    35      0.661294   7 H  s                39      0.660096   9 H  s         
-    47      0.471413  10 C  py               50     -0.453286  11 H  s         
+    22     -0.780451   4 H  s                37     -0.780451   8 H  s         
+     8      0.757916   1 C  py               32      0.733622   6 C  py        
+    20      0.660860   3 H  s                24      0.660536   5 H  s         
+    35      0.661298   7 H  s                39      0.660100   9 H  s         
+    47      0.471418  10 C  py               50     -0.453295  11 H  s         
 
  Vector   20  Occ=0.000000D+00  E= 1.658959D-01
               MO Center=  2.7D-02,  6.7D-01,  9.8D-03, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     50      0.956481  11 H  s                52     -0.956481  12 H  s         
-    46      0.824679  10 C  px               31      0.559374   6 C  px        
-     7      0.545494   1 C  px                6      0.536761   1 C  s         
-    30     -0.536762   6 C  s                22      0.515783   4 H  s         
-    37     -0.515782   8 H  s                16      0.399296   2 C  px        
+    46      0.824680  10 C  px               31      0.559380   6 C  px        
+     7      0.545499   1 C  px                6      0.536741   1 C  s         
+    30     -0.536742   6 C  s                22      0.515795   4 H  s         
+    37     -0.515794   8 H  s                16      0.399293   2 C  px        
 
- Vector   21  Occ=0.000000D+00  E= 1.828990D-01
+ Vector   21  Occ=0.000000D+00  E= 1.828992D-01
               MO Center= -3.1D-02, -7.8D-01, -1.2D-02, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.639316   1 C  s                30     -1.639314   6 C  s         
-    22     -0.812080   4 H  s                37      0.812078   8 H  s         
+     6      1.639325   1 C  s                30     -1.639323   6 C  s         
+    22     -0.812081   4 H  s                37      0.812080   8 H  s         
     20     -0.757958   3 H  s                24     -0.756716   5 H  s         
     35      0.757291   7 H  s                39      0.757382   9 H  s         
-     7     -0.330914   1 C  px               31     -0.317467   6 C  px        
+     7     -0.330909   1 C  px               31     -0.317462   6 C  px        
 
- Vector   22  Occ=0.000000D+00  E= 1.945025D-01
+ Vector   22  Occ=0.000000D+00  E= 1.945026D-01
               MO Center=  5.2D-02,  1.3D+00,  1.8D-02, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.849438  10 C  s                50     -1.092248  11 H  s         
-    52     -1.092236  12 H  s                 6     -0.819531   1 C  s         
-    30     -0.819535   6 C  s                22      0.718984   4 H  s         
-    37      0.718988   8 H  s                17     -0.467950   2 C  py        
-    47      0.363544  10 C  py                8     -0.242836   1 C  py        
+    45      1.849439  10 C  s                50     -1.092245  11 H  s         
+    52     -1.092233  12 H  s                 6     -0.819526   1 C  s         
+    30     -0.819530   6 C  s                22      0.718990   4 H  s         
+    37      0.718994   8 H  s                17     -0.467953   2 C  py        
+    47      0.363537  10 C  py                8     -0.242842   1 C  py        
 
- Vector   23  Occ=0.000000D+00  E= 1.975997D-01
+ Vector   23  Occ=0.000000D+00  E= 1.976004D-01
               MO Center= -4.4D-02, -1.1D+00, -1.5D-02, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.977956   1 C  pz               33      0.977904   6 C  pz        
-    20      0.937378   3 H  s                24     -0.937994   5 H  s         
-    35     -0.937668   7 H  s                39      0.937737   9 H  s         
-    18     -0.572115   2 C  pz                5      0.280205   1 C  pz        
-    29      0.280181   6 C  pz               48      0.239506  10 C  pz        
+     9      0.977955   1 C  pz               33      0.977904   6 C  pz        
+    20      0.937377   3 H  s                24     -0.937993   5 H  s         
+    35     -0.937668   7 H  s                39      0.937736   9 H  s         
+    18     -0.572115   2 C  pz                5      0.280206   1 C  pz        
+    29      0.280182   6 C  pz               48      0.239505  10 C  pz        
 
- Vector   24  Occ=0.000000D+00  E= 2.036181D-01
+ Vector   24  Occ=0.000000D+00  E= 2.036195D-01
               MO Center= -4.8D-02, -1.2D+00, -1.8D-02, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.991582   3 H  s                24     -0.992544   5 H  s         
-    35      0.991872   7 H  s                39     -0.992244   9 H  s         
-     9      0.940369   1 C  pz               33     -0.940371   6 C  pz        
-     5      0.243732   1 C  pz               29     -0.243729   6 C  pz        
+    20      0.991581   3 H  s                24     -0.992544   5 H  s         
+    35      0.991871   7 H  s                39     -0.992243   9 H  s         
+     9      0.940368   1 C  pz               33     -0.940370   6 C  pz        
+     5      0.243733   1 C  pz               29     -0.243729   6 C  pz        
+     7      0.092617   1 C  px               31     -0.092764   6 C  px        
 
- Vector   25  Occ=0.000000D+00  E= 2.354610D-01
+ Vector   25  Occ=0.000000D+00  E= 2.354614D-01
               MO Center=  8.4D-03,  2.1D-01,  3.3D-03, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.052055   4 H  s                37     -1.052055   8 H  s         
+    22      1.052046   4 H  s                37     -1.052046   8 H  s         
      8     -0.881437   1 C  py               32      0.858598   6 C  py        
-    50     -0.748910  11 H  s                52      0.748910  12 H  s         
-    46     -0.634516  10 C  px               20     -0.491755   3 H  s         
-    24     -0.491167   5 H  s                35      0.492207   7 H  s         
+    50     -0.748914  11 H  s                52      0.748915  12 H  s         
+    46     -0.634520  10 C  px               20     -0.491759   3 H  s         
+    24     -0.491170   5 H  s                35      0.492211   7 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.484677D-01
+ Vector   26  Occ=0.000000D+00  E= 2.484682D-01
               MO Center= -1.4D-02, -3.6D-01, -5.2D-03, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.837194   2 C  s                 6     -1.078608   1 C  s         
-    30     -1.078608   6 C  s                 7     -1.022478   1 C  px        
-    31      0.989264   6 C  px               17     -0.709746   2 C  py        
-    45     -0.702447  10 C  s                32     -0.453601   6 C  py        
-     8     -0.376054   1 C  py               47      0.363803  10 C  py        
+    15      2.837200   2 C  s                 6     -1.078608   1 C  s         
+    30     -1.078607   6 C  s                 7     -1.022476   1 C  px        
+    31      0.989262   6 C  px               17     -0.709739   2 C  py        
+    45     -0.702452  10 C  s                32     -0.453601   6 C  py        
+     8     -0.376054   1 C  py               47      0.363810  10 C  py        
 
- Vector   27  Occ=0.000000D+00  E= 3.447339D-01
+ Vector   27  Occ=0.000000D+00  E= 3.447342D-01
               MO Center=  9.0D-03,  2.2D-01,  3.3D-03, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.336437   2 C  px               46     -1.471719  10 C  px        
-     6      1.121766   1 C  s                30     -1.121767   6 C  s         
-    50     -1.105568  11 H  s                52      1.105568  12 H  s         
-    32     -0.997817   6 C  py                7      0.981943   1 C  px        
-     8      0.925098   1 C  py               31      0.905047   6 C  px        
+    16      2.336435   2 C  px               46     -1.471718  10 C  px        
+     6      1.121765   1 C  s                30     -1.121765   6 C  s         
+    50     -1.105567  11 H  s                52      1.105567  12 H  s         
+    32     -0.997817   6 C  py                7      0.981942   1 C  px        
+     8      0.925098   1 C  py               31      0.905046   6 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 4.363933D-01
+ Vector   28  Occ=0.000000D+00  E= 4.363943D-01
               MO Center=  4.7D-02,  1.2D+00,  1.7D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.065904   2 C  py               47      2.878341  10 C  py        
-    45     -2.848963  10 C  s                15      2.338625   2 C  s         
-    31     -0.876405   6 C  px                7      0.842930   1 C  px        
-    22      0.642757   4 H  s                37      0.642758   8 H  s         
+    17      3.065897   2 C  py               47      2.878338  10 C  py        
+    45     -2.848956  10 C  s                15      2.338622   2 C  s         
+    31     -0.876403   6 C  px                7      0.842928   1 C  px        
+    22      0.642758   4 H  s                37      0.642759   8 H  s         
      8     -0.451520   1 C  py               50     -0.432786  11 H  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.483991D-01
+ Vector   29  Occ=0.000000D+00  E= 6.483988D-01
               MO Center= -2.2D-02, -5.4D-01, -7.9D-03, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31     -0.561326   6 C  px                7      0.528149   1 C  px        
-    27      0.458407   6 C  px                3     -0.435881   1 C  px        
-     8     -0.435499   1 C  py               32     -0.393513   6 C  py        
+    31     -0.561319   6 C  px                7      0.528143   1 C  px        
+    27      0.458402   6 C  px                3     -0.435876   1 C  px        
+     8     -0.435500   1 C  py               32     -0.393515   6 C  py        
     21      0.361264   4 H  s                36      0.361264   8 H  s         
-    43     -0.347729  10 C  py                4      0.298663   1 C  py        
+    43     -0.347735  10 C  py                4      0.298663   1 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.927537D-01
+              MO Center= -3.6D-03, -8.9D-02, -1.3D-03, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.788277  10 C  px               32     -0.782759   6 C  py        
+     8      0.746908   1 C  py               16      0.508731   2 C  px        
+     7      0.495990   1 C  px               28      0.462873   6 C  py        
+     4     -0.436957   1 C  py               31      0.434836   6 C  px        
+    42      0.380522  10 C  px                3     -0.354408   1 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.018751D-01
+              MO Center=  1.4D-02,  3.5D-01,  5.0D-03, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44     -0.624408  10 C  pz                9      0.589252   1 C  pz        
+    33      0.589160   6 C  pz               48      0.568745  10 C  pz        
+    14     -0.562288   2 C  pz                5     -0.312317   1 C  pz        
+    29     -0.312269   6 C  pz               19      0.236862   3 H  s         
+    23     -0.236282   5 H  s                34     -0.236865   7 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.101754D-01
+              MO Center= -9.3D-03, -2.3D-01, -3.3D-03, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.095196   2 C  py                7      0.927991   1 C  px        
+    31     -0.898519   6 C  px               15     -0.722365   2 C  s         
+     3     -0.535567   1 C  px               45     -0.520700  10 C  s         
+    43      0.516169  10 C  py               27      0.506272   6 C  px        
+    32      0.403054   6 C  py               28     -0.385963   6 C  py        
+
+ Vector   33  Occ=0.000000D+00  E= 7.681682D-01
+              MO Center= -2.0D-02, -5.1D-01, -7.3D-03, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.039811   1 C  pz               33     -1.039855   6 C  pz        
+     5     -0.606798   1 C  pz               29      0.606830   6 C  pz        
+    19      0.321159   3 H  s                23     -0.320798   5 H  s         
+    34      0.321006   7 H  s                38     -0.320950   9 H  s         
+     7      0.103324   1 C  px               31     -0.102853   6 C  px        
+
+ Vector   34  Occ=0.000000D+00  E= 8.129291D-01
+              MO Center=  3.2D-02,  7.9D-01,  1.2D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.982769  10 C  pz               44     -0.854798  10 C  pz        
+    18     -0.587728   2 C  pz               14      0.492762   2 C  pz        
+    19     -0.242746   3 H  s                23      0.242662   5 H  s         
+    34      0.242660   7 H  s                38     -0.242749   9 H  s         
+     9     -0.212129   1 C  pz               33     -0.212125   6 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.423198D-01
+              MO Center= -5.2D-03, -1.3D-01, -1.8D-03, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.333523   2 C  px                7      0.852389   1 C  px        
+    31      0.823051   6 C  px               12     -0.776344   2 C  px        
+    32     -0.399328   6 C  py               21      0.397001   4 H  s         
+    36     -0.397001   8 H  s                 8      0.334749   1 C  py        
+     3     -0.329702   1 C  px               27     -0.321638   6 C  px        
+
+ Vector   36  Occ=0.000000D+00  E= 8.486012D-01
+              MO Center=  6.1D-02,  1.5D+00,  2.2D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.797447  10 C  py               49     -0.649305  11 H  s         
+    51     -0.649306  12 H  s                43     -0.569045  10 C  py        
+    45      0.532730  10 C  s                13     -0.464565   2 C  py        
+    32      0.386037   6 C  py                8      0.383736   1 C  py        
+    28     -0.177669   6 C  py                4     -0.172610   1 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 9.012689D-01
+              MO Center= -8.6D-03, -2.1D-01, -3.0D-03, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.190356   2 C  py               45     -1.466182  10 C  s         
+     8     -1.093392   1 C  py               32     -1.051147   6 C  py        
+     6      0.795431   1 C  s                30      0.795430   6 C  s         
+    22      0.606183   4 H  s                37      0.606183   8 H  s         
+    31     -0.591156   6 C  px                4      0.505009   1 C  py        
+
+ Vector   38  Occ=0.000000D+00  E= 9.301838D-01
+              MO Center= -9.7D-03, -2.4D-01, -3.7D-03, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.467549   1 C  pz               18     -1.462524   2 C  pz        
+    33      1.467674   6 C  pz               14      0.661429   2 C  pz        
+     5     -0.607605   1 C  pz               29     -0.607631   6 C  pz        
+    20      0.549574   3 H  s                24     -0.549956   5 H  s         
+    35     -0.550055   7 H  s                39      0.549475   9 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.717045D-01
+              MO Center= -3.1D-02, -7.7D-01, -1.1D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.177193   2 C  py               45     -0.770526  10 C  s         
+    19      0.490184   3 H  s                23      0.490160   5 H  s         
+    34      0.490176   7 H  s                38      0.490168   9 H  s         
+    13     -0.458099   2 C  py               47      0.424875  10 C  py        
+    31     -0.410926   6 C  px               20     -0.389614   3 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.940770D-01
+              MO Center=  1.5D-03,  3.7D-02,  5.1D-04, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.359266   2 C  px                8      1.249422   1 C  py        
+    32     -1.204350   6 C  py               22     -0.773116   4 H  s         
+    37      0.773116   8 H  s                46     -0.773457  10 C  px        
+     6      0.703475   1 C  s                30     -0.703475   6 C  s         
+    50     -0.695289  11 H  s                52      0.695289  12 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043954D+00
+              MO Center= -3.9D-02, -9.8D-01, -1.4D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.783119   2 C  pz               20      0.646628   3 H  s         
+    24     -0.648520   5 H  s                35     -0.646457   7 H  s         
+    39      0.648690   9 H  s                19     -0.565884   3 H  s         
+    23      0.566069   5 H  s                34      0.565817   7 H  s         
+    38     -0.566136   9 H  s                14     -0.447302   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053013D+00
+              MO Center=  4.3D-02,  1.1D+00,  1.6D-02, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.863390  10 C  px               50      1.315236  11 H  s         
+    52     -1.315237  12 H  s                42     -0.929371  10 C  px        
+     8      0.721674   1 C  py               32     -0.696128   6 C  py        
+    22     -0.493735   4 H  s                37      0.493734   8 H  s         
+    49     -0.399960  11 H  s                51      0.399960  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.076831D+00
+              MO Center= -5.2D-02, -1.3D+00, -2.0D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.960575   3 H  s                24     -0.960134   5 H  s         
+    35      0.960006   7 H  s                39     -0.960705   9 H  s         
+     9      0.691794   1 C  pz               33     -0.691876   6 C  pz        
+    19     -0.585412   3 H  s                23      0.584392   5 H  s         
+    34     -0.584601   7 H  s                38      0.585205   9 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.085552D+00
+              MO Center= -6.9D-03, -1.7D-01, -1.9D-03, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      0.763759   4 H  s                36     -0.763759   8 H  s         
+    46     -0.732968  10 C  px               16     -0.678432   2 C  px        
+    22     -0.572498   4 H  s                37      0.572498   8 H  s         
+     8     -0.491006   1 C  py               32      0.485501   6 C  py        
+    42      0.355343  10 C  px               23     -0.291538   5 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.110010D+00
+              MO Center=  1.1D-02,  2.8D-01,  4.2D-03, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      0.942708   4 H  s                37      0.942708   8 H  s         
+    47      0.780117  10 C  py               21     -0.764196   4 H  s         
+    36     -0.764196   8 H  s                50     -0.622653  11 H  s         
+    52     -0.622654  12 H  s                43     -0.490244  10 C  py        
+    45      0.406520  10 C  s                27      0.357711   6 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.143155D+00
+              MO Center= -3.6D-02, -9.0D-01, -1.3D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.987768   6 C  px                7      0.979390   1 C  px        
+    22      0.822381   4 H  s                37     -0.822381   8 H  s         
+     6     -0.541390   1 C  s                30      0.541391   6 C  s         
+     3     -0.503201   1 C  px               27     -0.500630   6 C  px        
+    19     -0.479164   3 H  s                23     -0.479761   5 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167230D+00
+              MO Center=  9.7D-03,  2.4D-01,  3.6D-03, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.318679   2 C  py               47      1.690502  10 C  py        
+    45     -1.651560  10 C  s                13     -0.808352   2 C  py        
+    50     -0.731836  11 H  s                52     -0.731836  12 H  s         
+    31     -0.725466   6 C  px                7      0.720828   1 C  px        
+    15      0.721834   2 C  s                 6      0.667107   1 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.423011D+00
+              MO Center=  2.0D-02,  5.0D-01,  7.3D-03, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      2.277850  10 C  s                41     -1.249030  10 C  s         
+    11     -0.929924   2 C  s                17     -0.934240   2 C  py        
+    15      0.902997   2 C  s                50     -0.608794  11 H  s         
+    52     -0.608794  12 H  s                 2     -0.542070   1 C  s         
+    26     -0.542070   6 C  s                 6      0.515968   1 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.516268D+00
+              MO Center=  2.9D-02,  7.1D-01,  1.0D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      4.006545   2 C  px               46     -2.793886  10 C  px        
+     6      1.379585   1 C  s                30     -1.379584   6 C  s         
+    32     -0.830168   6 C  py               12     -0.823673   2 C  px        
+     8      0.802478   1 C  py               50     -0.731860  11 H  s         
+    52      0.731859  12 H  s                49     -0.653325  11 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.743792D+00
+              MO Center=  1.8D-02,  4.4D-01,  6.5D-03, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      3.751898  10 C  s                17     -1.994574   2 C  py        
+     6     -1.887542   1 C  s                30     -1.887542   6 C  s         
+    15     -1.828816   2 C  s                41     -1.316008  10 C  s         
+    47     -1.191359  10 C  py                2      0.937522   1 C  s         
+    26      0.937522   6 C  s                11      0.728921   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.912792D+00
+              MO Center= -1.9D-03, -4.7D-02, -6.2D-04, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.924913   2 C  s                 6     -2.694593   1 C  s         
+    30     -2.694592   6 C  s                45     -2.158713  10 C  s         
+    11     -1.618863   2 C  s                 2      0.962703   1 C  s         
+    26      0.962702   6 C  s                47      0.696708  10 C  py        
+    32     -0.536787   6 C  py                8     -0.510964   1 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.030876D+00
+              MO Center= -2.8D-02, -7.0D-01, -1.0D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.052645   1 C  s                30     -4.052645   6 C  s         
+    16      2.908317   2 C  px                2     -1.489560   1 C  s         
+    26      1.489560   6 C  s                46     -1.109902  10 C  px        
+     7      0.729553   1 C  px               31      0.693884   6 C  px        
+    32     -0.473413   6 C  py               20     -0.466139   3 H  s         
 
 
  center of mass
@@ -985,7 +1273,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  ------------------
          201.196423322045           0.342063825592          19.037135197264
            0.342063825592         216.739320386373          -3.315896106285
-          19.037135197264          -3.315896106285         391.522915830328
+          19.037135197264          -3.315896106285         391.522915830327
 
      Multipole analysis of the density
      ---------------------------------
@@ -995,18 +1283,79 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
      1   1 0 0     -0.007882     -0.003941     -0.003941      0.000000
-     1   0 1 0     -0.197001     -0.098500     -0.098500     -0.000000
+     1   0 1 0     -0.197003     -0.098501     -0.098501      0.000000
      1   0 0 1     -0.002911     -0.001455     -0.001455     -0.000000
 
-     2   2 0 0    -18.855830    -76.172902    -76.172902    133.489973
-     2   1 1 0     -0.006488      0.150941      0.150941     -0.308371
-     2   1 0 1     -0.201925      5.955277      5.955277    -12.112479
-     2   0 2 0    -19.092108    -70.214168    -70.214168    121.336229
-     2   0 1 1      0.034136     -1.021120     -1.021120      2.076375
-     2   0 0 2    -20.874036    -16.642308    -16.642308     12.410579
+     2   2 0 0    -18.855832    -76.172903    -76.172903    133.489973
+     2   1 1 0     -0.006488      0.150942      0.150942     -0.308371
+     2   1 0 1     -0.201924      5.955277      5.955277    -12.112479
+     2   0 2 0    -19.092105    -70.214167    -70.214167    121.336229
+     2   0 1 1      0.034135     -1.021120     -1.021120      2.076375
+     2   0 0 2    -20.874030    -16.642305    -16.642305     12.410579
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -1043,12 +1392,12 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.01   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.01   |
                  ----------------------------------------
  neb: finished bead                     1
- neb: final energy  -156.37324321641793     
+ neb: final energy  -156.37324303475660     
  neb: running bead                     2
 
                                  NWChem DFT Module
@@ -1058,6 +1407,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -1074,9 +1433,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -1105,7 +1464,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -1117,304 +1476,564 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:      3.2
-   Time prior to 1st pass:      3.2
+   Time after variat. SCF:      2.8
+   Time prior to 1st pass:      2.8
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 216101
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.948D+05 #integrals = 8.850D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1152451
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12226574
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.61            85606916
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2392740939 -2.77D+02  1.24D-02  2.57D-01     3.7
- d= 0,ls=0.0,diis     2   -156.2910562072 -5.18D-02  4.35D-03  1.54D-02     4.1
- d= 0,ls=0.0,diis     3   -156.2906101460  4.46D-04  2.16D-03  2.13D-02     4.4
- d= 0,ls=0.0,diis     4   -156.2933971608 -2.79D-03  3.63D-04  2.84D-04     4.7
- d= 0,ls=0.0,diis     5   -156.2934181047 -2.09D-05  1.90D-04  1.18D-04     5.0
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2934346027 -1.65D-05  2.99D-05  1.40D-06     5.3
- d= 0,ls=0.0,diis     7   -156.2934348414 -2.39D-07  6.60D-06  2.21D-08     5.6
+ d= 0,ls=0.0,diis     1   -156.2392739889 -2.77D+02  1.24D-02  2.57D-01     2.8
+ d= 0,ls=0.0,diis     2   -156.2910560858 -5.18D-02  4.35D-03  1.54D-02     2.9
+ d= 0,ls=0.0,diis     3   -156.2906100222  4.46D-04  2.16D-03  2.13D-02     2.9
+ d= 0,ls=0.0,diis     4   -156.2933970533 -2.79D-03  3.63D-04  2.84D-04     3.0
+ d= 0,ls=0.0,diis     5   -156.2934179966 -2.09D-05  1.90D-04  1.18D-04     3.0
+ d= 0,ls=0.0,diis     6   -156.2934344951 -1.65D-05  2.99D-05  1.40D-06     3.0
+ d= 0,ls=0.0,diis     7   -156.2934347337 -2.39D-07  4.61D-06  2.21D-08     3.1
 
 
-         Total DFT energy =     -156.293434841404
-      One electron energy =     -448.283697771620
-           Coulomb energy =      195.395879269898
-    Exchange-Corr. energy =      -24.593162506846
+         Total DFT energy =     -156.293434733731
+      One electron energy =     -448.283698859154
+           Coulomb energy =      195.395880440482
+    Exchange-Corr. energy =      -24.593162482223
  Nuclear repulsion energy =      121.187546167164
 
- Numeric. integr. density =       31.999976918418
+ Numeric. integr. density =       31.999976918375
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.3s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.008380D+01
+ Vector    1  Occ=2.000000D+00  E=-1.013205D+01
+              MO Center=  1.2D+00, -7.0D-01,  6.4D-02, r^2= 7.3D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.975194   6 C  s                10     -0.145922   2 C  s         
+    26      0.109982   6 C  s                30     -0.090311   6 C  s         
+    15      0.030829   2 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.013008D+01
+              MO Center=  7.4D-02,  3.5D-02,  2.6D-02, r^2= 7.4D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.975079   2 C  s                25      0.146037   6 C  s         
+    11      0.110283   2 C  s                15     -0.095355   2 C  s         
+    45      0.031808  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011149D+01
+              MO Center= -1.3D+00, -6.9D-01,  1.3D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.986052   1 C  s                 2      0.112756   1 C  s         
+     6     -0.096027   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.008383D+01
               MO Center=  9.5D-02,  1.4D+00, -1.6D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985433  10 C  s         
+    40      0.985433  10 C  s                41      0.106844  10 C  s         
+    45     -0.081519  10 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.251269D-01
+ Vector    5  Occ=2.000000D+00  E=-8.251277D-01
               MO Center=  1.9D-01, -9.9D-02, -1.8D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.363452   2 C  s                30      0.260944   6 C  s         
-     6      0.192374   1 C  s                11      0.169007   2 C  s         
-    10     -0.167127   2 C  s                45      0.154554  10 C  s         
+    15      0.363457   2 C  s                30      0.260920   6 C  s         
+     6      0.192384   1 C  s                11      0.169007   2 C  s         
+    10     -0.167128   2 C  s                45      0.154565  10 C  s         
+    25     -0.116630   6 C  s                26      0.116275   6 C  s         
+    41      0.096581  10 C  s                 2      0.089216   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.997834D-01
+ Vector    6  Occ=2.000000D+00  E=-6.997837D-01
               MO Center= -5.0D-01, -5.9D-01,  9.2D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.539943   1 C  s                30     -0.354447   6 C  s         
-     1     -0.177243   1 C  s                 2      0.167540   1 C  s         
-    12     -0.159911   2 C  px        
+     6      0.539965   1 C  s                30     -0.354402   6 C  s         
+     1     -0.177249   1 C  s                 2      0.167546   1 C  s         
+    12     -0.159908   2 C  px               25      0.118163   6 C  s         
+    26     -0.113183   6 C  s                21      0.107064   4 H  s         
+    19      0.103967   3 H  s                23      0.100624   5 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.715221D-01
+ Vector    7  Occ=2.000000D+00  E=-6.715244D-01
               MO Center=  2.3D-01,  4.9D-01, -9.7D-03, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.422414  10 C  s                30     -0.329393   6 C  s         
+    45      0.422417  10 C  s                30     -0.329433   6 C  s         
     13      0.208996   2 C  py               41      0.179741  10 C  s         
-    40     -0.172545  10 C  s                 6     -0.167624   1 C  s         
+    40     -0.172543  10 C  s                 6     -0.167557   1 C  s         
+    25      0.108488   6 C  s                15      0.106168   2 C  s         
+    26     -0.106402   6 C  s                49      0.104479  11 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.250545D-01
+ Vector    8  Occ=2.000000D+00  E=-5.250513D-01
               MO Center=  4.0D-01,  3.7D-02,  9.1D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.455402   2 C  s                30     -0.272107   6 C  s         
-    45     -0.251514  10 C  s                27     -0.190640   6 C  px        
-     6     -0.172458   1 C  s                43     -0.159770  10 C  py        
+    15      0.455413   2 C  s                30     -0.272125   6 C  s         
+    45     -0.251515  10 C  s                27     -0.190619   6 C  px        
+     6     -0.172457   1 C  s                43     -0.159788  10 C  py        
+     3      0.140926   1 C  px               34     -0.120953   7 H  s         
+    36     -0.120020   8 H  s                10     -0.118894   2 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.696123D-01
+ Vector    9  Occ=2.000000D+00  E=-4.696103D-01
               MO Center=  3.1D-01, -3.9D-01,  4.4D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.207207   6 C  pz               34      0.172610   7 H  s         
-    28     -0.164395   6 C  py               12     -0.158947   2 C  px        
-    33      0.156586   6 C  pz        
+    29      0.207201   6 C  pz               34      0.172601   7 H  s         
+    28     -0.164369   6 C  py               12     -0.158948   2 C  px        
+    33      0.156580   6 C  pz               42     -0.147208  10 C  px        
+     3      0.129126   1 C  px               16     -0.123395   2 C  px        
+    35      0.122732   7 H  s                 4      0.117414   1 C  py        
 
- Vector   10  Occ=2.000000D+00  E=-4.506233D-01
-              MO Center=  1.2D-01,  3.1D-01,  1.7D-02, r^2= 3.3D+00
+ Vector   10  Occ=2.000000D+00  E=-4.506230D-01
+              MO Center=  1.1D-01,  3.1D-01,  1.7D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.240724  10 C  py               13      0.223943   2 C  py        
-    27      0.204065   6 C  px               45     -0.188673  10 C  s         
-    17      0.166404   2 C  py                4      0.157338   1 C  py        
+    43     -0.240729  10 C  py               13      0.223955   2 C  py        
+    27      0.204057   6 C  px               45     -0.188665  10 C  s         
+    17      0.166415   2 C  py                4      0.157318   1 C  py        
+    36      0.140270   8 H  s                31      0.132863   6 C  px        
+     3     -0.127514   1 C  px               21      0.127786   4 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.306656D-01
-              MO Center= -4.1D-01, -1.7D-01,  3.7D-02, r^2= 3.0D+00
+ Vector   11  Occ=2.000000D+00  E=-4.306693D-01
+              MO Center= -4.1D-01, -1.7D-01,  3.8D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.247177   1 C  pz                9      0.182980   1 C  pz        
-    42      0.178194  10 C  px               23      0.169629   5 H  s         
+     5      0.247174   1 C  pz                9      0.182979   1 C  pz        
+    42      0.178208  10 C  px               23      0.169635   5 H  s         
+    24      0.144946   5 H  s                12      0.144083   2 C  px        
+    49     -0.124282  11 H  s                14      0.122431   2 C  pz        
+    39     -0.119933   9 H  s                46      0.117205  10 C  px        
 
- Vector   12  Occ=2.000000D+00  E=-3.940507D-01
+ Vector   12  Occ=2.000000D+00  E=-3.940536D-01
               MO Center= -4.1D-01, -3.2D-01, -8.4D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.244178   1 C  pz                9      0.194221   1 C  pz        
-    19     -0.191486   3 H  s                29     -0.186247   6 C  pz        
-    20     -0.173358   3 H  s                33     -0.166942   6 C  pz        
+     5      0.244179   1 C  pz                9      0.194221   1 C  pz        
+    19     -0.191487   3 H  s                29     -0.186254   6 C  pz        
+    20     -0.173361   3 H  s                33     -0.166949   6 C  pz        
+    43      0.149432  10 C  py                4      0.128686   1 C  py        
+    42     -0.127127  10 C  px               13     -0.124616   2 C  py        
 
- Vector   13  Occ=2.000000D+00  E=-3.725493D-01
+ Vector   13  Occ=2.000000D+00  E=-3.725485D-01
               MO Center= -5.0D-01, -3.0D-01,  1.9D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4     -0.226373   1 C  py               21     -0.213351   4 H  s         
-     3      0.206285   1 C  px               22     -0.201372   4 H  s         
-    27      0.201519   6 C  px                8     -0.183590   1 C  py        
-     7      0.168244   1 C  px        
+     4     -0.226381   1 C  py               21     -0.213331   4 H  s         
+     3      0.206245   1 C  px               22     -0.201351   4 H  s         
+    27      0.201509   6 C  px                8     -0.183597   1 C  py        
+     7      0.168216   1 C  px               23      0.144841   5 H  s         
+    36      0.144124   8 H  s                37      0.143073   8 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.462064D-01
+ Vector   14  Occ=2.000000D+00  E=-3.462073D-01
               MO Center=  8.9D-02,  1.7D-01,  1.2D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.213845   1 C  px               12     -0.195609   2 C  px        
-    52      0.190895  12 H  s                42      0.185149  10 C  px        
-     4      0.177689   1 C  py               13     -0.175479   2 C  py        
-    51      0.165033  12 H  s                 7      0.162970   1 C  px        
-    37      0.157039   8 H  s                46      0.151353  10 C  px        
+     3      0.213868   1 C  px               12     -0.195629   2 C  px        
+    52      0.190879  12 H  s                42      0.185135  10 C  px        
+     4      0.177668   1 C  py               13     -0.175460   2 C  py        
+    51      0.165020  12 H  s                 7      0.162989   1 C  px        
+    37      0.157061   8 H  s                46      0.151347  10 C  px        
 
- Vector   15  Occ=2.000000D+00  E=-3.311244D-01
+ Vector   15  Occ=2.000000D+00  E=-3.311239D-01
               MO Center=  4.0D-01, -1.0D-01, -8.9D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.272311   6 C  py               32      0.210811   6 C  py        
-    39     -0.197931   9 H  s                12      0.167376   2 C  px        
-    14      0.152987   2 C  pz        
+    28      0.272321   6 C  py               32      0.210821   6 C  py        
+    39     -0.197943   9 H  s                12      0.167376   2 C  px        
+    14      0.152989   2 C  pz               50      0.144949  11 H  s         
+    35     -0.135884   7 H  s                42     -0.134104  10 C  px        
+    18      0.131075   2 C  pz               49      0.131023  11 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.093959D-01
+ Vector   16  Occ=2.000000D+00  E=-2.094011D-01
               MO Center=  2.5D-01,  5.1D-01, -2.1D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.389817  10 C  pz               44      0.345266  10 C  pz        
-    18      0.293205   2 C  pz               14      0.249460   2 C  pz        
-    39      0.234713   9 H  s                33     -0.171430   6 C  pz        
+    48      0.389819  10 C  pz               44      0.345272  10 C  pz        
+    18      0.293197   2 C  pz               14      0.249453   2 C  pz        
+    39      0.234726   9 H  s                33     -0.171422   6 C  pz        
+    29     -0.148309   6 C  pz               32     -0.127005   6 C  py        
+    38      0.119962   9 H  s                28     -0.117913   6 C  py        
 
- Vector   17  Occ=0.000000D+00  E= 4.215017D-02
+ Vector   17  Occ=0.000000D+00  E= 4.214487D-02
               MO Center=  3.8D-02,  3.6D-01, -2.7D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.662719   2 C  pz               48     -0.591047  10 C  pz        
-    39      0.542990   9 H  s                20      0.419749   3 H  s         
-    14      0.377554   2 C  pz               44     -0.293334  10 C  pz        
-    35     -0.153889   7 H  s                45      0.151847  10 C  s         
+    18      0.662693   2 C  pz               48     -0.591008  10 C  pz        
+    39      0.543181   9 H  s                20      0.419781   3 H  s         
+    14      0.377543   2 C  pz               44     -0.293317  10 C  pz        
+    35     -0.153806   7 H  s                45      0.151822  10 C  s         
+     9      0.142691   1 C  pz                6     -0.139537   1 C  s         
 
- Vector   18  Occ=0.000000D+00  E= 5.175928D-02
+ Vector   18  Occ=0.000000D+00  E= 5.175558D-02
               MO Center=  8.7D-01, -7.5D-01, -5.5D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.025200   9 H  s                30     -0.882575   6 C  s         
-    33      0.535820   6 C  pz               35      0.428959   7 H  s         
-    32      0.391143   6 C  py                6     -0.290683   1 C  s         
-    24      0.248871   5 H  s                29      0.240651   6 C  pz        
-    45     -0.241367  10 C  s                20      0.178063   3 H  s         
+    39      1.025106   9 H  s                30     -0.882582   6 C  s         
+    33      0.535845   6 C  pz               35      0.428935   7 H  s         
+    32      0.391116   6 C  py                6     -0.290648   1 C  s         
+    24      0.248890   5 H  s                29      0.240662   6 C  pz        
+    45     -0.241398  10 C  s                20      0.177979   3 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.349890D-01
+ Vector   19  Occ=0.000000D+00  E= 1.349912D-01
               MO Center=  1.1D-01,  9.9D-02,  1.0D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.312180   1 C  s                37     -1.019610   8 H  s         
-    22     -0.919319   4 H  s                30      0.684032   6 C  s         
-    52     -0.663670  12 H  s                45      0.571079  10 C  s         
-    31      0.566357   6 C  px               24     -0.539600   5 H  s         
-    47      0.518000  10 C  py               50     -0.449882  11 H  s         
+     6      1.312319   1 C  s                37     -1.019478   8 H  s         
+    22     -0.919396   4 H  s                30      0.683901   6 C  s         
+    52     -0.663671  12 H  s                45      0.571123  10 C  s         
+    31      0.566305   6 C  px               24     -0.539653   5 H  s         
+    47      0.518004  10 C  py               50     -0.449930  11 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.683633D-01
+ Vector   20  Occ=0.000000D+00  E= 1.683659D-01
               MO Center=  4.2D-01, -6.7D-01,  3.3D-01, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.079343   7 H  s                24      0.901368   5 H  s         
-    37     -0.857282   8 H  s                33     -0.748656   6 C  pz        
-     8      0.641924   1 C  py               32      0.584718   6 C  py        
-     6     -0.573412   1 C  s                20      0.461968   3 H  s         
-    50      0.427090  11 H  s                39     -0.418978   9 H  s         
+    35      1.079101   7 H  s                24      0.901569   5 H  s         
+    37     -0.857368   8 H  s                33     -0.748528   6 C  pz        
+     8      0.642057   1 C  py               32      0.584690   6 C  py        
+     6     -0.573611   1 C  s                20      0.462113   3 H  s         
+    50      0.426985  11 H  s                39     -0.418943   9 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.725842D-01
-              MO Center= -8.5D-01,  1.8D-01,  2.9D-01, r^2= 4.9D+00
+ Vector   21  Occ=0.000000D+00  E= 1.725823D-01
+              MO Center= -8.5D-01,  1.9D-01,  2.9D-01, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.025797   5 H  s                22      0.978311   4 H  s         
-    50      0.909953  11 H  s                 7      0.737359   1 C  px        
-    46      0.683530  10 C  px               52     -0.678148  12 H  s         
-     8     -0.591117   1 C  py                6      0.418960   1 C  s         
-    31      0.301303   6 C  px                9      0.279150   1 C  pz        
+    24     -1.025738   5 H  s                22      0.978245   4 H  s         
+    50      0.910013  11 H  s                 7      0.737382   1 C  px        
+    46      0.683561  10 C  px               52     -0.678181  12 H  s         
+     8     -0.591054   1 C  py                6      0.419059   1 C  s         
+    31      0.301313   6 C  px                9      0.279098   1 C  pz        
 
- Vector   22  Occ=0.000000D+00  E= 1.846363D-01
+ Vector   22  Occ=0.000000D+00  E= 1.846384D-01
               MO Center=  1.5D-02, -8.8D-01,  1.8D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.689631   1 C  s                30     -1.234776   6 C  s         
-    35      1.227239   7 H  s                20     -0.992934   3 H  s         
-    22     -0.661967   4 H  s                37      0.616377   8 H  s         
-    33     -0.604018   6 C  pz               24     -0.536716   5 H  s         
-    45     -0.337511  10 C  s                31     -0.333961   6 C  px        
+     6      1.689546   1 C  s                30     -1.234511   6 C  s         
+    35      1.227272   7 H  s                20     -0.993084   3 H  s         
+    22     -0.661924   4 H  s                37      0.616173   8 H  s         
+    33     -0.604089   6 C  pz               24     -0.536336   5 H  s         
+    45     -0.337861  10 C  s                31     -0.333988   6 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.029615D-01
+ Vector   23  Occ=0.000000D+00  E= 2.029628D-01
               MO Center=  5.5D-01,  1.1D+00,  1.1D-02, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.824252  10 C  s                30     -1.254491   6 C  s         
-    52     -1.206371  12 H  s                50     -1.040359  11 H  s         
-    37      0.753985   8 H  s                 6     -0.599258   1 C  s         
-    35      0.556119   7 H  s                17     -0.521440   2 C  py        
-    47      0.453868  10 C  py               15      0.393964   2 C  s         
+    45      1.824198  10 C  s                30     -1.254731   6 C  s         
+    52     -1.206301  12 H  s                50     -1.040317  11 H  s         
+    37      0.754113   8 H  s                 6     -0.598954   1 C  s         
+    35      0.556392   7 H  s                17     -0.521407   2 C  py        
+    47      0.453802  10 C  py               15      0.393823   2 C  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.107952D-01
+ Vector   24  Occ=0.000000D+00  E= 2.107916D-01
               MO Center= -1.1D+00, -8.4D-01, -1.8D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.501314   3 H  s                 9      1.274166   1 C  pz        
-    24     -0.902455   5 H  s                22     -0.749942   4 H  s         
-    15      0.644089   2 C  s                45     -0.562257  10 C  s         
-    30     -0.483100   6 C  s                18     -0.372991   2 C  pz        
-     5      0.330427   1 C  pz                8      0.305802   1 C  py        
+    20      1.501188   3 H  s                 9      1.274134   1 C  pz        
+    24     -0.902536   5 H  s                22     -0.750010   4 H  s         
+    15      0.644089   2 C  s                45     -0.562219  10 C  s         
+    30     -0.483343   6 C  s                18     -0.372949   2 C  pz        
+     5      0.330421   1 C  pz                8      0.305775   1 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.426819D-01
+ Vector   25  Occ=0.000000D+00  E= 2.426833D-01
               MO Center= -3.7D-02,  2.5D-01,  2.2D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.967875   4 H  s                50     -0.921459  11 H  s         
-    37     -0.901172   8 H  s                35      0.881296   7 H  s         
-     8     -0.863613   1 C  py               52      0.794813  12 H  s         
-    32      0.773808   6 C  py               46     -0.722570  10 C  px        
-    24     -0.684850   5 H  s                 6     -0.577695   1 C  s         
+    22      0.967852   4 H  s                50     -0.921426  11 H  s         
+    37     -0.901229   8 H  s                35      0.881362   7 H  s         
+     8     -0.863571   1 C  py               52      0.794808  12 H  s         
+    32      0.773861   6 C  py               46     -0.722554  10 C  px        
+    24     -0.684831   5 H  s                 6     -0.577639   1 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.652018D-01
+ Vector   26  Occ=0.000000D+00  E= 2.652021D-01
               MO Center= -3.5D-01, -2.4D-01,  1.4D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.924785   2 C  s                 7     -1.149502   1 C  px        
-     6     -1.135775   1 C  s                31      0.978527   6 C  px        
-    30     -0.953553   6 C  s                45     -0.777066  10 C  s         
-    50      0.641831  11 H  s                17     -0.630392   2 C  py        
-     8     -0.490345   1 C  py               46      0.452155  10 C  px        
+    15      2.924777   2 C  s                 7     -1.149509   1 C  px        
+     6     -1.135819   1 C  s                31      0.978486   6 C  px        
+    30     -0.953509   6 C  s                45     -0.777052  10 C  s         
+    50      0.641832  11 H  s                17     -0.630365   2 C  py        
+     8     -0.490393   1 C  py               46      0.452193  10 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.602782D-01
+ Vector   27  Occ=0.000000D+00  E= 3.602807D-01
               MO Center=  4.4D-01, -1.1D-03, -6.0D-03, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.585752   2 C  px               30     -1.818873   6 C  s         
-    46     -1.381684  10 C  px               31      1.285463   6 C  px        
-    15      1.265313   2 C  s                32     -1.245506   6 C  py        
-     6      1.064292   1 C  s                52      1.013244  12 H  s         
-    50     -1.005683  11 H  s                 7      0.898659   1 C  px        
+    16      2.585734   2 C  px               30     -1.818887   6 C  s         
+    46     -1.381653  10 C  px               31      1.285474   6 C  px        
+    15      1.265431   2 C  s                32     -1.245521   6 C  py        
+     6      1.064260   1 C  s                52      1.013220  12 H  s         
+    50     -1.005661  11 H  s                 7      0.898635   1 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 4.393363D-01
+ Vector   28  Occ=0.000000D+00  E= 4.393362D-01
               MO Center=  1.4D-01,  1.0D+00, -1.2D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.132697   2 C  py               45     -2.789416  10 C  s         
-    47      2.793013  10 C  py               15      2.011403   2 C  s         
-    31     -1.178236   6 C  px               37      0.772598   8 H  s         
-     7      0.758675   1 C  px               30      0.696203   6 C  s         
-    22      0.629086   4 H  s                 8     -0.559959   1 C  py        
+    17      3.132694   2 C  py               45     -2.789388  10 C  s         
+    47      2.792992  10 C  py               15      2.011345   2 C  s         
+    31     -1.178272   6 C  px               37      0.772614   8 H  s         
+     7      0.758672   1 C  px               30      0.696233   6 C  s         
+    22      0.629084   4 H  s                 8     -0.559967   1 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.436655D-01
+ Vector   29  Occ=0.000000D+00  E= 6.436659D-01
               MO Center= -1.4D-01, -6.4D-01,  8.9D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.622014   6 C  px                7     -0.545661   1 C  px        
-    27     -0.496034   6 C  px                8      0.483339   1 C  py        
-     3      0.439719   1 C  px               21     -0.389438   4 H  s         
-    15      0.317531   2 C  s                 4     -0.310515   1 C  py        
-    36     -0.300202   8 H  s                43      0.288846  10 C  py        
+    31      0.621966   6 C  px                7     -0.545649   1 C  px        
+    27     -0.496013   6 C  px                8      0.483372   1 C  py        
+     3      0.439710   1 C  px               21     -0.389442   4 H  s         
+    15      0.317514   2 C  s                 4     -0.310532   1 C  py        
+    36     -0.300193   8 H  s                43      0.288864  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.821589D-01
+              MO Center= -3.8D-01, -1.5D-01, -4.7D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.651263   1 C  px               32     -0.614892   6 C  py        
+    46     -0.545374  10 C  px                8      0.500692   1 C  py        
+    17      0.502062   2 C  py                3     -0.453547   1 C  px        
+     9     -0.448584   1 C  pz               28      0.430485   6 C  py        
+     4     -0.394304   1 C  py               42      0.356353  10 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.182568D-01
+              MO Center= -5.2D-01, -4.7D-02,  1.9D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.681359   1 C  px                9      0.679770   1 C  pz        
+    44     -0.475867  10 C  pz                8      0.459493   1 C  py        
+    17      0.443821   2 C  py               48      0.411817  10 C  pz        
+     3     -0.401078   1 C  px               14     -0.401612   2 C  pz        
+    19      0.377093   3 H  s                 5     -0.371531   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.293349D-01
+              MO Center=  4.3D-01, -1.2D-01, -3.6D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31     -0.788536   6 C  px               17      0.754055   2 C  py        
+     9     -0.526090   1 C  pz               15     -0.518975   2 C  s         
+    32      0.509566   6 C  py                7      0.485589   1 C  px        
+    28     -0.485347   6 C  py               27      0.442803   6 C  px        
+    43      0.427086  10 C  py               45     -0.404955  10 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.817076D-01
+              MO Center=  5.4D-01, -7.1D-02,  4.9D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.074395   6 C  pz               17     -0.738885   2 C  py        
+    29     -0.678831   6 C  pz               48      0.616346  10 C  pz        
+     9     -0.500994   1 C  pz               44     -0.489622  10 C  pz        
+    31      0.447130   6 C  px               45      0.432374  10 C  s         
+    18     -0.405110   2 C  pz                5      0.285431   1 C  pz        
+
+ Vector   34  Occ=0.000000D+00  E= 7.981864D-01
+              MO Center=  5.4D-01, -3.5D-01, -1.9D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.177569   2 C  py                8     -0.781722   1 C  py        
+    39      0.781945   9 H  s                45     -0.646433  10 C  s         
+    38     -0.576277   9 H  s                18      0.564521   2 C  pz        
+     9     -0.560529   1 C  pz               30      0.559032   6 C  s         
+    46      0.554396  10 C  px               36     -0.420358   8 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.128858D-01
+              MO Center=  3.6D-01,  4.0D-01, -2.7D-03, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.725204   2 C  py               44     -0.715322  10 C  pz        
+    48      0.711989  10 C  pz               33     -0.691753   6 C  pz        
+    45     -0.591397  10 C  s                31     -0.510122   6 C  px        
+    39     -0.509103   9 H  s                29      0.448084   6 C  pz        
+    18     -0.331029   2 C  pz                8     -0.321786   1 C  py        
+
+ Vector   36  Occ=0.000000D+00  E= 8.607301D-01
+              MO Center= -1.2D-01,  4.7D-01,  5.3D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.126000   2 C  px               31      0.770961   6 C  px        
+    17     -0.715933   2 C  py               49      0.582842  11 H  s         
+    12     -0.557890   2 C  px                7      0.511669   1 C  px        
+    47     -0.503987  10 C  py               30     -0.434409   6 C  s         
+     8      0.419643   1 C  py               13      0.410683   2 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.675943D-01
+              MO Center=  4.0D-02,  5.9D-01,  1.6D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.930839   2 C  px               47      0.714024  10 C  py        
+     7      0.665820   1 C  px               51     -0.578383  12 H  s         
+    12     -0.491682   2 C  px               13     -0.459684   2 C  py        
+     8      0.441312   1 C  py               17      0.428632   2 C  py        
+    43     -0.428285  10 C  py               33     -0.341884   6 C  pz        
+
+ Vector   38  Occ=0.000000D+00  E= 9.092670D-01
+              MO Center= -2.0D-01, -3.6D-01, -1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.214751   1 C  pz               18     -1.192413   2 C  pz        
+    17      1.017086   2 C  py               33      0.857665   6 C  pz        
+    16     -0.816464   2 C  px                8     -0.766740   1 C  py        
+    45     -0.700373  10 C  s                24     -0.671288   5 H  s         
+    30      0.659489   6 C  s                14      0.616572   2 C  pz        
+
+ Vector   39  Occ=0.000000D+00  E= 9.796283D-01
+              MO Center=  7.8D-01, -3.4D-02, -1.9D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.051760   6 C  py               37     -0.998910   8 H  s         
+    16     -0.941197   2 C  px               46      0.889974  10 C  px        
+    52     -0.765949  12 H  s                 6     -0.719252   1 C  s         
+    18      0.681370   2 C  pz               39      0.657873   9 H  s         
+    33     -0.598408   6 C  pz               35      0.553789   7 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 1.003932D+00
+              MO Center= -6.5D-01, -5.6D-01, -1.7D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.487405   1 C  py               22     -1.009949   4 H  s         
+    20      0.784350   3 H  s                30     -0.775771   6 C  s         
+     7     -0.740406   1 C  px                4     -0.722638   1 C  py        
+    17     -0.722356   2 C  py               16      0.697386   2 C  px        
+    32     -0.574678   6 C  py               45      0.544939  10 C  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.027009D+00
+              MO Center=  4.3D-01, -3.9D-01,  3.4D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.058372   7 H  s                46      0.830147  10 C  px        
+    17     -0.746174   2 C  py               32      0.747433   6 C  py        
+    16     -0.723703   2 C  px               34     -0.712769   7 H  s         
+    50      0.665669  11 H  s                 6     -0.584200   1 C  s         
+    37     -0.572838   8 H  s                33     -0.554750   6 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.065253D+00
+              MO Center=  3.5D-02,  2.6D-01,  5.5D-02, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.380496  10 C  px               52     -1.131238  12 H  s         
+    50      0.980266  11 H  s                24      0.849183   5 H  s         
+    35     -0.778364   7 H  s                37      0.756061   8 H  s         
+    42     -0.695208  10 C  px               32     -0.633986   6 C  py        
+    20     -0.563143   3 H  s                 9     -0.505936   1 C  pz        
+
+ Vector   43  Occ=0.000000D+00  E= 1.079885D+00
+              MO Center= -6.3D-01, -4.0D-01, -1.2D-01, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.056386   3 H  s                46      0.843425  10 C  px        
+    24     -0.838618   5 H  s                52     -0.757067  12 H  s         
+    19     -0.664801   3 H  s                23      0.661849   5 H  s         
+    50      0.662567  11 H  s                 9      0.530568   1 C  pz        
+     5     -0.517492   1 C  pz               39     -0.512144   9 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.092080D+00
+              MO Center= -9.9D-01, -3.7D-01,  1.2D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      0.907680   4 H  s                22     -0.773980   4 H  s         
+    46     -0.677598  10 C  px               32      0.556376   6 C  py        
+    23     -0.492015   5 H  s                16     -0.435941   2 C  px        
+    20      0.415209   3 H  s                19     -0.412219   3 H  s         
+    31      0.406728   6 C  px               24      0.384579   5 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.138464D+00
+              MO Center=  2.2D-01, -6.3D-01,  2.9D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.338113   6 C  px               17     -1.211118   2 C  py        
+    37     -0.892773   8 H  s                35     -0.852607   7 H  s         
+    16      0.796747   2 C  px               22      0.691569   4 H  s         
+    47     -0.680650  10 C  py               34      0.662280   7 H  s         
+    45      0.578637  10 C  s                 7      0.569093   1 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.140206D+00
+              MO Center= -8.1D-02,  4.1D-01, -1.5D-04, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.280525  10 C  py               50     -0.964408  11 H  s         
+    22      0.848812   4 H  s                17      0.842963   2 C  py        
+     7      0.739467   1 C  px               52     -0.691846  12 H  s         
+    32      0.647482   6 C  py               43     -0.610384  10 C  py        
+    36     -0.598694   8 H  s                37      0.522988   8 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.221293D+00
+              MO Center=  5.4D-01, -2.0D-01, -1.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.283785   2 C  py               45     -1.895550  10 C  s         
+    30      1.189318   6 C  s                47      1.185933  10 C  py        
+    15      0.870472   2 C  s                32     -0.858266   6 C  py        
+     6      0.853113   1 C  s                13     -0.732842   2 C  py        
+     7      0.715639   1 C  px               33      0.608881   6 C  pz        
+
+ Vector   48  Occ=0.000000D+00  E= 1.461001D+00
+              MO Center= -1.0D-01,  4.5D-01, -8.4D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      2.632774  10 C  s                17     -1.299086   2 C  py        
+    41     -1.235140  10 C  s                16     -1.218591   2 C  px        
+    11     -0.820213   2 C  s                30      0.799318   6 C  s         
+    52     -0.740147  12 H  s                 2     -0.675275   1 C  s         
+    46      0.641245  10 C  px                7     -0.596172   1 C  px        
+
+ Vector   49  Occ=0.000000D+00  E= 1.494862D+00
+              MO Center=  1.8D-02,  7.7D-01, -1.7D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      4.141907   2 C  px               46     -2.595139  10 C  px        
+    30     -2.440403   6 C  s                 6      1.693382   1 C  s         
+    45      1.105488  10 C  s                50     -0.895971  11 H  s         
+    12     -0.781382   2 C  px                8      0.716024   1 C  py        
+    17     -0.707721   2 C  py               32     -0.709891   6 C  py        
+
+ Vector   50  Occ=0.000000D+00  E= 1.761332D+00
+              MO Center=  5.0D-01, -1.8D-01,  4.7D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.138221   6 C  s                 6      2.349373   1 C  s         
+    26     -1.531780   6 C  s                45     -1.503947  10 C  s         
+    15     -1.342791   2 C  s                17      1.011591   2 C  py        
+     2     -0.973198   1 C  s                41      0.786296  10 C  s         
+    32      0.659395   6 C  py               37     -0.614255   8 H  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.829392D+00
+              MO Center=  2.2D-01,  3.0D-01,  1.8D-02, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.664023   2 C  s                45     -3.654046  10 C  s         
+    30     -2.558066   6 C  s                11     -1.581004   2 C  s         
+    16      1.484361   2 C  px               17      1.289459   2 C  py        
+    47      1.176895  10 C  py                6      1.158809   1 C  s         
+    41      1.012836  10 C  s                32     -0.761748   6 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.040788D+00
+              MO Center= -5.0D-01, -5.7D-01,  2.8D-03, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.692803   1 C  s                15     -2.424003   2 C  s         
+    16      2.174159   2 C  px               30     -2.089564   6 C  s         
+     2     -1.655010   1 C  s                26      0.975441   6 C  s         
+    11      0.953315   2 C  s                 7      0.863096   1 C  px        
+    45      0.859917  10 C  s                32     -0.554476   6 C  py        
 
 
  center of mass
@@ -1425,7 +2044,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  ------------------
          189.531348845988          -8.805687091639           7.527882936587
           -8.805687091639         213.382901250279          18.896554166309
-           7.527882936587          18.896554166309         371.361540610318
+           7.527882936587          18.896554166309         371.361540610317
 
      Multipole analysis of the density
      ---------------------------------
@@ -1434,19 +2053,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.009970     -0.554793     -0.554793      1.099616
-     1   0 1 0     -0.285192      0.834218      0.834218     -1.953628
-     1   0 0 1      0.078999     -0.255301     -0.255301      0.589601
+     1   1 0 0     -0.009881     -0.554748     -0.554748      1.099616
+     1   0 1 0     -0.285264      0.834182      0.834182     -1.953628
+     1   0 0 1      0.079200     -0.255201     -0.255201      0.589601
 
-     2   2 0 0    -18.882412    -73.889136    -73.889136    128.895860
-     2   1 1 0      0.306201     -3.069212     -3.069212      6.444625
-     2   1 0 1      0.188903      2.723898      2.723898     -5.258892
-     2   0 2 0    -20.247880    -65.861786    -65.861786    111.475692
-     2   0 1 1     -0.407463      5.448330      5.448330    -11.304122
-     2   0 0 2    -20.582750    -17.631499    -17.631499     14.680248
+     2   2 0 0    -18.882061    -73.888960    -73.888960    128.895860
+     2   1 1 0      0.306066     -3.069279     -3.069279      6.444625
+     2   1 0 1      0.189070      2.723981      2.723981     -5.258892
+     2   0 2 0    -20.247890    -65.861791    -65.861791    111.475692
+     2   0 1 1     -0.407628      5.448247      5.448247    -11.304122
+     2   0 0 2    -20.583001    -17.631625    -17.631625     14.680248
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -1467,28 +2147,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.399558  -1.301792   0.252316   -0.005630  -0.003999  -0.006582
-   2 C       0.091685   0.098903   0.047503    0.043276  -0.058400  -0.039697
-   3 H      -2.798006  -2.305478  -1.477451    0.001878   0.007283   0.011290
+   1 C      -2.399558  -1.301792   0.252316   -0.005630  -0.004002  -0.006586
+   2 C       0.091685   0.098903   0.047503    0.043274  -0.058394  -0.039700
+   3 H      -2.798006  -2.305478  -1.477451    0.001878   0.007284   0.011293
    4 H      -3.952291  -0.024354   0.616530    0.004904  -0.006909  -0.000446
-   5 H      -2.346630  -2.682513   1.763506   -0.000984   0.006542  -0.006967
-   6 C       2.364966  -1.363853   0.122875   -0.006909   0.002347   0.086676
-   7 H       2.494608  -2.747596   1.616963    0.003651   0.021152   0.012649
-   8 H       4.102422  -0.265616  -0.021762    0.001629  -0.002933  -0.003842
-   9 H       1.605903  -1.494408  -2.277493   -0.050498   0.046915  -0.049171
-  10 C       0.179789   2.600014  -0.298557   -0.001251  -0.008717  -0.015877
-  11 H      -1.415911   3.803864   0.050861    0.010650  -0.002829   0.012049
-  12 H       1.988225   3.562842  -0.426371   -0.000715  -0.000452  -0.000083
+   5 H      -2.346630  -2.682513   1.763506   -0.000984   0.006541  -0.006966
+   6 C       2.364966  -1.363853   0.122875   -0.006917   0.002346   0.086661
+   7 H       2.494608  -2.747596   1.616963    0.003652   0.021151   0.012656
+   8 H       4.102422  -0.265616  -0.021762    0.001632  -0.002931  -0.003840
+   9 H       1.605903  -1.494408  -2.277493   -0.050495   0.046915  -0.049163
+  10 C       0.179789   2.600014  -0.298557   -0.001251  -0.008720  -0.015873
+  11 H      -1.415911   3.803864   0.050861    0.010652  -0.002830   0.012048
+  12 H       1.988225   3.562842  -0.426371   -0.000714  -0.000452  -0.000083
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     2
- neb: final energy  -156.29343484140384     
+ neb: final energy  -156.29343473373058     
  neb: running bead                     3
 
                                  NWChem DFT Module
@@ -1498,6 +2178,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -1514,9 +2204,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -1545,7 +2235,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -1557,336 +2247,588 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:      6.3
-   Time prior to 1st pass:      6.3
+   Time after variat. SCF:      3.4
+   Time prior to 1st pass:      3.4
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 216101
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.965D+05 #integrals = 8.936D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1152451
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
- Grid integrated density:      31.999961801434
+ Grid integrated density:      31.999961800949
  Requested integration accuracy:   0.10E-05
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12226574
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.61            85606916
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.0618144745 -2.78D+02  2.31D-02  3.14D-01     7.1
- Grid integrated density:      31.999959706243
+ d= 0,ls=0.0,diis     1   -156.0618162236 -2.78D+02  2.31D-02  3.14D-01     3.4
+ Grid integrated density:      31.999959704962
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     2   -156.1609802288 -9.92D-02  1.49D-02  1.64D-02     7.4
- Grid integrated density:      31.999960446494
+ d= 0,ls=0.0,diis     2   -156.1609984570 -9.92D-02  1.48D-02  1.63D-02     3.5
+ Grid integrated density:      31.999960444584
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     3   -156.1440626358  1.69D-02  6.83D-03  1.72D-01     7.7
- Grid integrated density:      31.999960169463
+ d= 0,ls=0.0,diis     3   -156.1442508713  1.67D-02  6.81D-03  1.71D-01     3.5
+ Grid integrated density:      31.999960168946
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     4   -156.1700335346 -2.60D-02  2.52D-03  3.68D-03     8.0
- Grid integrated density:      31.999959959699
+ d= 0,ls=0.0,diis     4   -156.1700367714 -2.58D-02  2.53D-03  3.65D-03     3.5
+ Grid integrated density:      31.999959958896
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     5   -156.1704202490 -3.87D-04  2.03D-03  4.70D-03     8.3
- Grid integrated density:      31.999959973895
+ d= 0,ls=0.0,diis     5   -156.1704209190 -3.84D-04  2.03D-03  4.69D-03     3.6
+ Grid integrated density:      31.999959973143
  Requested integration accuracy:   0.10E-05
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.1713108927 -8.91D-04  7.55D-04  4.04D-04     8.7
- Grid integrated density:      31.999959987670
+ d= 0,ls=0.0,diis     6   -156.1713107260 -8.90D-04  7.55D-04  4.04D-04     3.6
+ Grid integrated density:      31.999959986971
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     7   -156.1713938099 -8.29D-05  6.70D-04  9.32D-05     9.0
- Grid integrated density:      31.999959987171
+ d= 0,ls=0.0,diis     7   -156.1713937377 -8.30D-05  4.70D-04  9.28D-05     3.6
+ Grid integrated density:      31.999959986320
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     8   -156.1712725554  1.21D-04  6.58D-04  8.45D-04     9.3
- Grid integrated density:      31.999959984416
+ d= 0,ls=0.0,diis     8   -156.1714139303 -2.02D-05  3.24D-05  2.36D-06     3.7
+ Grid integrated density:      31.999959984644
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     9   -156.1714091354 -1.37D-04  6.39D-05  2.86D-05     9.6
- Grid integrated density:      31.999959985097
+ d= 0,ls=0.0,diis     9   -156.1714142925 -3.62D-07  1.39D-05  1.60D-07     3.7
+ Grid integrated density:      31.999959985390
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis    10   -156.1714126898 -3.55D-06  1.29D-04  7.58D-06     9.9
- Grid integrated density:      31.999959987268
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis    11   -156.1714144178 -1.73D-06  2.15D-05  2.07D-07    10.2
- Grid integrated density:      31.999959986193
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis    12   -156.1714144606 -4.28D-08  9.98D-07  1.15D-09    10.6
+ d= 0,ls=0.0,diis    10   -156.1714143246 -3.21D-08  1.79D-06  3.27D-09     3.8
 
 
-         Total DFT energy =     -156.171414460603
-      One electron energy =     -449.315862384799
-           Coulomb energy =      195.905591704997
-    Exchange-Corr. energy =      -24.573502233930
+         Total DFT energy =     -156.171414324551
+      One electron energy =     -449.316096704671
+           Coulomb energy =      195.905846815544
+    Exchange-Corr. energy =      -24.573522888553
  Nuclear repulsion energy =      121.812358453129
 
- Numeric. integr. density =       31.999959986193
+ Numeric. integr. density =       31.999959985390
 
-     Total iterative time =      4.3s
+     Total iterative time =      0.4s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
+ Vector    1  Occ=2.000000D+00  E=-1.016982D+01
+              MO Center=  9.2D-02, -2.5D-02,  4.8D-02, r^2= 2.9D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.986594   2 C  s                11      0.114926   2 C  s         
+    15     -0.111787   2 C  s                30      0.030910   6 C  s         
+    45      0.030915  10 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.012229D+01
+              MO Center= -1.2D+00, -7.4D-01,  1.5D-01, r^2= 2.9D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.986272   1 C  s                 2      0.112871   1 C  s         
+     6     -0.096317   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.008693D+01
+              MO Center=  1.2D+00, -5.7D-01,  2.2D-01, r^2= 4.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.950285   6 C  s                40     -0.261805  10 C  s         
+    26      0.104192   6 C  s                30     -0.079332   6 C  s         
+    41     -0.029637  10 C  s                45      0.025083  10 C  s         
+
  Vector    4  Occ=2.000000D+00  E=-1.008649D+01
               MO Center=  2.1D-01,  1.1D+00, -2.9D-01, r^2= 4.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.949988  10 C  s                25      0.262322   6 C  s         
+    40      0.950208  10 C  s                25      0.261524   6 C  s         
+    41      0.103623  10 C  s                45     -0.077396  10 C  s         
+    26      0.027590   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.455202D-01
+ Vector    5  Occ=2.000000D+00  E=-8.455205D-01
               MO Center=  1.0D-01, -4.7D-02, -4.0D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468403   2 C  s                 6      0.194837   1 C  s         
-    10     -0.180136   2 C  s                11      0.173577   2 C  s         
+    15      0.468406   2 C  s                 6      0.194831   1 C  s         
+    10     -0.180136   2 C  s                11      0.173578   2 C  s         
+    30      0.137011   6 C  s                45      0.136427  10 C  s         
+    26      0.099288   6 C  s                41      0.099106  10 C  s         
+    25     -0.093224   6 C  s                40     -0.093029  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.088630D-01
+ Vector    6  Occ=2.000000D+00  E=-7.088615D-01
               MO Center= -7.4D-01, -4.9D-01,  8.8D-02, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.562724   1 C  s                 1     -0.186159   1 C  s         
+     6      0.562723   1 C  s                 1     -0.186160   1 C  s         
      2      0.177025   1 C  s                30     -0.163174   6 C  s         
-    45     -0.161712  10 C  s                12     -0.155610   2 C  px        
+    45     -0.161709  10 C  s                12     -0.155611   2 C  px        
+    19      0.113427   3 H  s                21      0.110205   4 H  s         
+    23      0.110126   5 H  s                15     -0.101346   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.631091D-01
+ Vector    7  Occ=2.000000D+00  E=-6.631090D-01
               MO Center=  5.0D-01,  2.1D-01,  7.2D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     30      0.388957   6 C  s                45     -0.389137  10 C  s         
-    13     -0.206846   2 C  py               26      0.150812   6 C  s         
-    41     -0.151079  10 C  s         
+    13     -0.206847   2 C  py               26      0.150812   6 C  s         
+    41     -0.151079  10 C  s                25     -0.149073   6 C  s         
+    40      0.149336  10 C  s                12      0.116008   2 C  px        
+    34      0.100045   7 H  s                49     -0.099942  11 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.286278D-01
+ Vector    8  Occ=2.000000D+00  E=-5.286273D-01
               MO Center=  3.5D-01,  1.2D-01,  6.7D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.489344   2 C  s                30     -0.312262   6 C  s         
-    45     -0.312258  10 C  s                 6     -0.167658   1 C  s         
-    43     -0.158840  10 C  py        
+    15      0.489343   2 C  s                30     -0.312263   6 C  s         
+    45     -0.312259  10 C  s                 6     -0.167659   1 C  s         
+    43     -0.158840  10 C  py                3      0.140638   1 C  px        
+    27     -0.137505   6 C  px               36     -0.113086   8 H  s         
+    51     -0.112985  12 H  s                34     -0.109548   7 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.778972D-01
+ Vector    9  Occ=2.000000D+00  E=-4.778969D-01
               MO Center= -1.7D-01, -2.1D-01, -6.6D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.173136   2 C  px               16     -0.169408   2 C  px        
-     3      0.162269   1 C  px               14      0.155019   2 C  pz        
+    12     -0.173135   2 C  px               16     -0.169406   2 C  px        
+     3      0.162269   1 C  px               14      0.155020   2 C  pz        
+    42     -0.147484  10 C  px               19     -0.145924   3 H  s         
+     4      0.128538   1 C  py               18      0.128172   2 C  pz        
+     6     -0.127276   1 C  s                 5      0.123627   1 C  pz        
 
- Vector   10  Occ=2.000000D+00  E=-4.508045D-01
+ Vector   10  Occ=2.000000D+00  E=-4.508035D-01
               MO Center=  3.5D-02, -3.6D-02,  1.2D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.206730   1 C  py               27      0.202721   6 C  px        
-    13      0.191234   2 C  py               43     -0.177176  10 C  py        
-    30      0.169350   6 C  s                45     -0.169604  10 C  s         
-    17      0.154476   2 C  py        
+     4      0.206724   1 C  py               27      0.202725   6 C  px        
+    13      0.191237   2 C  py               43     -0.177178  10 C  py        
+    30      0.169350   6 C  s                45     -0.169603  10 C  s         
+    17      0.154477   2 C  py                8      0.146684   1 C  py        
+    23     -0.129312   5 H  s                21      0.127879   4 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.380613D-01
+ Vector   11  Occ=2.000000D+00  E=-4.380602D-01
               MO Center= -5.6D-01, -3.8D-01,  6.7D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.275138   1 C  pz                9      0.212674   1 C  pz        
+     5      0.275133   1 C  pz                9      0.212670   1 C  pz        
+    19     -0.149235   3 H  s                28      0.148619   6 C  py        
+    12      0.134088   2 C  px               20     -0.132480   3 H  s         
+    21      0.115506   4 H  s                23      0.113400   5 H  s         
+    14      0.111211   2 C  pz               43     -0.110520  10 C  py        
 
- Vector   12  Occ=2.000000D+00  E=-3.808725D-01
+ Vector   12  Occ=2.000000D+00  E=-3.808710D-01
               MO Center= -5.8D-01, -3.4D-01,  2.5D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.247274   1 C  py               13     -0.212040   2 C  py        
-     8      0.204109   1 C  py               43      0.200898  10 C  py        
-    27     -0.183905   6 C  px               21      0.181312   4 H  s         
-    23     -0.182050   5 H  s                22      0.176573   4 H  s         
-    24     -0.177264   5 H  s         
+     4      0.247275   1 C  py               13     -0.212037   2 C  py        
+     8      0.204112   1 C  py               43      0.200896  10 C  py        
+    27     -0.183900   6 C  px               21      0.181313   4 H  s         
+    23     -0.182052   5 H  s                22      0.176573   4 H  s         
+    24     -0.177266   5 H  s                17     -0.143391   2 C  py        
 
- Vector   13  Occ=2.000000D+00  E=-3.610775D-01
+ Vector   13  Occ=2.000000D+00  E=-3.610777D-01
               MO Center= -1.2D-01, -2.7D-01, -2.9D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.248941   9 H  s                 5      0.210013   1 C  pz        
-    19     -0.183472   3 H  s                20     -0.179704   3 H  s         
-     9      0.177599   1 C  pz               14     -0.168092   2 C  pz        
-    18     -0.159370   2 C  pz               38      0.158153   9 H  s         
-    44     -0.150176  10 C  pz        
+    39      0.248946   9 H  s                 5      0.210019   1 C  pz        
+    19     -0.183475   3 H  s                20     -0.179708   3 H  s         
+     9      0.177604   1 C  pz               14     -0.168092   2 C  pz        
+    18     -0.159369   2 C  pz               38      0.158156   9 H  s         
+    44     -0.150177  10 C  pz               12     -0.136071   2 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.588122D-01
+ Vector   14  Occ=2.000000D+00  E=-3.588117D-01
               MO Center=  6.6D-01,  3.3D-01,  1.0D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.252973  10 C  px               28      0.230824   6 C  py        
-    46     -0.195936  10 C  px               34     -0.183809   7 H  s         
-    49      0.183606  11 H  s                35     -0.182151   7 H  s         
-    50      0.180002  11 H  s                32      0.171889   6 C  py        
+    42     -0.252971  10 C  px               28      0.230822   6 C  py        
+    46     -0.195934  10 C  px               34     -0.183809   7 H  s         
+    49      0.183604  11 H  s                35     -0.182150   7 H  s         
+    50      0.180001  11 H  s                32      0.171889   6 C  py        
+    29     -0.145507   6 C  pz               51     -0.143686  12 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.478021D-01
+ Vector   15  Occ=2.000000D+00  E=-3.478017D-01
               MO Center=  2.9D-01,  8.6D-02,  1.0D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.216372   1 C  px               42      0.192085  10 C  px        
-    12     -0.189619   2 C  px                7      0.173523   1 C  px        
-    52      0.170562  12 H  s                37      0.169640   8 H  s         
-    46      0.161009  10 C  px               27      0.158683   6 C  px        
-     6      0.155338   1 C  s         
+     3      0.216375   1 C  px               42      0.192088  10 C  px        
+    12     -0.189625   2 C  px                7      0.173524   1 C  px        
+    52      0.170565  12 H  s                37      0.169640   8 H  s         
+    46      0.161012  10 C  px               27      0.158686   6 C  px        
+     6      0.155335   1 C  s                51      0.149472  12 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-1.466659D-01
+ Vector   16  Occ=2.000000D+00  E=-1.466660D-01
               MO Center=  6.8D-01,  2.5D-01, -1.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     48      0.468982  10 C  pz               33     -0.412319   6 C  pz        
     44      0.337216  10 C  pz               29     -0.275522   6 C  pz        
-    32     -0.240458   6 C  py               28     -0.205942   6 C  py        
+    32     -0.240457   6 C  py               28     -0.205942   6 C  py        
+    30      0.101427   6 C  s                45     -0.100970  10 C  s         
+    42      0.078246  10 C  px               46      0.077093  10 C  px        
 
- Vector   17  Occ=0.000000D+00  E=-6.478896D-02
+ Vector   17  Occ=0.000000D+00  E=-6.479146D-02
               MO Center=  5.0D-01, -8.7D-02, -9.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     39      0.906209   9 H  s                38      0.284174   9 H  s         
-    18      0.269990   2 C  pz               48      0.253173  10 C  pz        
-    33      0.240735   6 C  pz               30     -0.223505   6 C  s         
-    45     -0.222880  10 C  s                29      0.191949   6 C  pz        
-    44      0.184433  10 C  pz               15     -0.182913   2 C  s         
+    18      0.269995   2 C  pz               48      0.253172  10 C  pz        
+    33      0.240734   6 C  pz               30     -0.223501   6 C  s         
+    45     -0.222877  10 C  s                29      0.191949   6 C  pz        
+    44      0.184433  10 C  pz               15     -0.182916   2 C  s         
 
- Vector   18  Occ=0.000000D+00  E= 3.014117D-02
+ Vector   18  Occ=0.000000D+00  E= 3.014068D-02
               MO Center=  2.4D-01, -7.8D-03, -1.8D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.740935   2 C  pz               20      0.405243   3 H  s         
-    48     -0.394668  10 C  pz               14      0.383887   2 C  pz        
-    33     -0.352319   6 C  pz               39      0.339566   9 H  s         
-    30      0.317111   6 C  s                45      0.318303  10 C  s         
-    15     -0.277710   2 C  s                32     -0.215895   6 C  py        
+    18      0.740935   2 C  pz               20      0.405239   3 H  s         
+    48     -0.394669  10 C  pz               14      0.383887   2 C  pz        
+    33     -0.352321   6 C  pz               39      0.339561   9 H  s         
+    30      0.317115   6 C  s                45      0.318310  10 C  s         
+    15     -0.277722   2 C  s                32     -0.215894   6 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.343170D-01
+ Vector   19  Occ=0.000000D+00  E= 1.343187D-01
               MO Center= -4.9D-01, -2.9D-01,  2.6D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.669595   1 C  s                22     -0.916973   4 H  s         
-    24     -0.920841   5 H  s                37     -0.650252   8 H  s         
-    52     -0.649019  12 H  s                20     -0.620782   3 H  s         
-    30      0.558214   6 C  s                45      0.556613  10 C  s         
-    47      0.461776  10 C  py               31      0.444465   6 C  px        
+     6      1.669598   1 C  s                22     -0.916961   4 H  s         
+    24     -0.920836   5 H  s                37     -0.650266   8 H  s         
+    52     -0.649032  12 H  s                20     -0.620791   3 H  s         
+    30      0.558218   6 C  s                45      0.556614  10 C  s         
+    47      0.461773  10 C  py               31      0.444470   6 C  px        
 
- Vector   20  Occ=0.000000D+00  E= 1.678065D-01
+ Vector   20  Occ=0.000000D+00  E= 1.678080D-01
               MO Center= -1.1D+00, -5.4D-01,  5.1D-01, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.233507   4 H  s                24     -1.227050   5 H  s         
-     8     -0.959716   1 C  py                7      0.542543   1 C  px        
-    35     -0.491666   7 H  s                50      0.488745  11 H  s         
-    32     -0.377091   6 C  py               46      0.345612  10 C  px        
-    52     -0.306812  12 H  s                37      0.300442   8 H  s         
+    22      1.233499   4 H  s                24     -1.227049   5 H  s         
+     8     -0.959727   1 C  py                7      0.542519   1 C  px        
+    35     -0.491703   7 H  s                50      0.488728  11 H  s         
+    32     -0.377113   6 C  py               46      0.345594  10 C  px        
+    52     -0.306785  12 H  s                37      0.300475   8 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.690879D-01
+ Vector   21  Occ=0.000000D+00  E= 1.690886D-01
               MO Center=  4.5D-01,  1.9D-01,  1.2D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.829751   8 H  s                52      0.827741  12 H  s         
-    35     -0.767137   7 H  s                50     -0.763726  11 H  s         
-     7     -0.718452   1 C  px               46     -0.664797  10 C  px        
-    15      0.553778   2 C  s                32     -0.450261   6 C  py        
-     8     -0.417245   1 C  py               31     -0.393642   6 C  px        
+    37      0.829745   8 H  s                52      0.827760  12 H  s         
+    35     -0.767116   7 H  s                50     -0.763732  11 H  s         
+     7     -0.718477   1 C  px               46     -0.664811  10 C  px        
+    15      0.553783   2 C  s                32     -0.450252   6 C  py        
+     8     -0.417208   1 C  py               31     -0.393643   6 C  px        
 
- Vector   22  Occ=0.000000D+00  E= 1.868892D-01
+ Vector   22  Occ=0.000000D+00  E= 1.868890D-01
               MO Center= -3.7D-01, -3.6D-01, -2.3D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.749568   1 C  s                20     -1.283688   3 H  s         
-    30     -0.777058   6 C  s                45     -0.773842  10 C  s         
-    50      0.722660  11 H  s                15     -0.715791   2 C  s         
-    35      0.716505   7 H  s                 9     -0.553723   1 C  pz        
-    37      0.530601   8 H  s                52      0.523629  12 H  s         
+     6      1.749572   1 C  s                20     -1.283693   3 H  s         
+    30     -0.777058   6 C  s                45     -0.773825  10 C  s         
+    50      0.722657  11 H  s                15     -0.715817   2 C  s         
+    35      0.716513   7 H  s                 9     -0.553733   1 C  pz        
+    37      0.530598   8 H  s                52      0.523617  12 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.070082D-01
+ Vector   23  Occ=0.000000D+00  E= 2.070093D-01
               MO Center= -8.9D-01, -6.2D-01, -6.5D-03, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.294492   3 H  s                 9      1.211893   1 C  pz        
-    22     -0.906529   4 H  s                24     -0.906524   5 H  s         
-    30     -0.841607   6 C  s                45     -0.787979  10 C  s         
-    15      0.634841   2 C  s                35      0.440732   7 H  s         
-    37      0.424189   8 H  s                50      0.410799  11 H  s         
+    20      1.294485   3 H  s                 9      1.211892   1 C  pz        
+    22     -0.906533   4 H  s                24     -0.906531   5 H  s         
+    30     -0.841643   6 C  s                45     -0.787966  10 C  s         
+    15      0.634844   2 C  s                35      0.440763   7 H  s         
+    37      0.424187   8 H  s                50      0.410798  11 H  s         
 
  Vector   24  Occ=0.000000D+00  E= 2.127871D-01
               MO Center=  9.6D-01,  5.4D-01,  2.0D-01, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -1.682069  10 C  s                30      1.656935   6 C  s         
-    52      1.001861  12 H  s                37     -0.987538   8 H  s         
-    50      0.947933  11 H  s                35     -0.935702   7 H  s         
-    17      0.447675   2 C  py               47     -0.301964  10 C  py        
-    33      0.272357   6 C  pz               16     -0.247546   2 C  px        
+    45     -1.682091  10 C  s                30      1.656924   6 C  s         
+    52      1.001876  12 H  s                37     -0.987538   8 H  s         
+    50      0.947935  11 H  s                35     -0.935681   7 H  s         
+    17      0.447684   2 C  py               47     -0.301963  10 C  py        
+    33      0.272349   6 C  pz               16     -0.247541   2 C  px        
 
- Vector   25  Occ=0.000000D+00  E= 2.550064D-01
+ Vector   25  Occ=0.000000D+00  E= 2.550071D-01
               MO Center=  4.2D-01,  2.2D-01,  2.9D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.079360   7 H  s                50     -1.057952  11 H  s         
-    37     -0.918172   8 H  s                52      0.911866  12 H  s         
-    46     -0.899521  10 C  px               32      0.808666   6 C  py        
-    22      0.713548   4 H  s                24     -0.707857   5 H  s         
-     8     -0.614539   1 C  py               33     -0.456484   6 C  pz        
+    35      1.079370   7 H  s                50     -1.057952  11 H  s         
+    37     -0.918166   8 H  s                52      0.911851  12 H  s         
+    46     -0.899511  10 C  px               32      0.808665   6 C  py        
+    22      0.713561   4 H  s                24     -0.707863   5 H  s         
+     8     -0.614557   1 C  py               33     -0.456487   6 C  pz        
 
- Vector   26  Occ=0.000000D+00  E= 2.604924D-01
+ Vector   26  Occ=0.000000D+00  E= 2.604929D-01
               MO Center= -4.1D-01, -2.4D-01,  2.1D-01, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.828401   2 C  s                 6     -1.284075   1 C  s         
-     7     -1.120151   1 C  px               30     -0.773282   6 C  s         
-    45     -0.771695  10 C  s                31      0.761645   6 C  px        
-    16     -0.738829   2 C  px                8     -0.666725   1 C  py        
-    50      0.630267  11 H  s                46      0.610289  10 C  px        
+    15      2.828410   2 C  s                 6     -1.284069   1 C  s         
+     7     -1.120153   1 C  px               30     -0.773291   6 C  s         
+    45     -0.771706  10 C  s                31      0.761643   6 C  px        
+    16     -0.738817   2 C  px                8     -0.666718   1 C  py        
+    50      0.630280  11 H  s                46      0.610293  10 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.766669D-01
+ Vector   27  Occ=0.000000D+00  E= 3.766677D-01
               MO Center=  5.3D-01,  2.1D-01,  3.5D-03, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.501060   2 C  s                16      2.311352   2 C  px        
-    30     -1.648998   6 C  s                45     -1.647912  10 C  s         
-    47      1.533104  10 C  py               32     -1.501871   6 C  py        
-    17      1.199328   2 C  py                7      0.968818   1 C  px        
-     6      0.906806   1 C  s                46     -0.899148  10 C  px        
+    15      2.501042   2 C  s                16      2.311348   2 C  px        
+    30     -1.648990   6 C  s                45     -1.647900  10 C  s         
+    47      1.533098  10 C  py               32     -1.501868   6 C  py        
+    17      1.199323   2 C  py                7      0.968823   1 C  px        
+     6      0.906805   1 C  s                46     -0.899149  10 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 4.284699D-01
+ Vector   28  Occ=0.000000D+00  E= 4.284704D-01
               MO Center=  5.5D-01,  2.1D-01, -1.7D-02, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.708888   2 C  py               31     -2.052037   6 C  px        
-    47      1.905732  10 C  py               30      1.870086   6 C  s         
-    45     -1.873799  10 C  s                16     -1.524474   2 C  px        
-    18     -0.818934   2 C  pz               37      0.815034   8 H  s         
-    52     -0.815252  12 H  s                 8     -0.779408   1 C  py        
+    17      2.708881   2 C  py               31     -2.052034   6 C  px        
+    47      1.905731  10 C  py               30      1.870078   6 C  s         
+    45     -1.873795  10 C  s                16     -1.524468   2 C  px        
+    18     -0.818932   2 C  pz               37      0.815034   8 H  s         
+    52     -0.815252  12 H  s                 8     -0.779407   1 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.471813D-01
+ Vector   29  Occ=0.000000D+00  E= 6.471824D-01
               MO Center= -4.1D-01, -3.0D-01,  8.2D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.581254   1 C  py                4     -0.427945   1 C  py        
-    27     -0.416454   6 C  px               21     -0.384377   4 H  s         
-    23      0.385750   5 H  s                43      0.349303  10 C  py        
-     7     -0.328813   1 C  px               31      0.323859   6 C  px        
-    42      0.248673  10 C  px               46     -0.243708  10 C  px        
+     8      0.581245   1 C  py                4     -0.427943   1 C  py        
+    27     -0.416456   6 C  px               21     -0.384376   4 H  s         
+    23      0.385750   5 H  s                43      0.349304  10 C  py        
+     7     -0.328812   1 C  px               31      0.323860   6 C  px        
+    42      0.248673  10 C  px               46     -0.243707  10 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.721043D-01
+              MO Center= -4.7D-01, -3.7D-01, -5.1D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.810053   1 C  px                9     -0.615737   1 C  pz        
+     3     -0.594221   1 C  px               32     -0.556726   6 C  py        
+    46     -0.540986  10 C  px               16      0.373147   2 C  px        
+    39      0.369575   9 H  s                28      0.358555   6 C  py        
+     5      0.349342   1 C  pz               42      0.343367  10 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.084006D-01
+              MO Center= -7.1D-01, -4.1D-01,  2.7D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.738370   1 C  pz                7      0.714640   1 C  px        
+     8      0.626019   1 C  py               19      0.445005   3 H  s         
+     3     -0.439343   1 C  px               14     -0.427587   2 C  pz        
+     5     -0.401701   1 C  pz               15     -0.394785   2 C  s         
+     4     -0.368913   1 C  py               16      0.330394   2 C  px        
+
+ Vector   32  Occ=0.000000D+00  E= 7.461258D-01
+              MO Center=  3.7D-01,  1.0D-03, -3.8D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.041352   9 H  s                18      0.707968   2 C  pz        
+    16     -0.610343   2 C  px               31      0.564991   6 C  px        
+    47      0.562602  10 C  py                7     -0.548491   1 C  px        
+    38     -0.533463   9 H  s                14     -0.524984   2 C  pz        
+    43     -0.413674  10 C  py               15      0.365488   2 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.792193D-01
+              MO Center=  1.8D-01,  3.9D-02,  8.3D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.974301   1 C  pz               39     -0.542774   9 H  s         
+    18     -0.454407   2 C  pz               38      0.401988   9 H  s         
+    44      0.396004  10 C  pz                5     -0.383380   1 C  pz        
+    19      0.368692   3 H  s                28      0.332798   6 C  py        
+    36      0.313394   8 H  s                51      0.312791  12 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 7.896021D-01
+              MO Center=  6.5D-01,  2.2D-01, -1.6D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.727606  10 C  pz               48     -0.697651  10 C  pz        
+    29     -0.572100   6 C  pz               33      0.552178   6 C  pz        
+    32      0.455111   6 C  py               28     -0.444066   6 C  py        
+    17     -0.404039   2 C  py                8      0.327708   1 C  py        
+    45      0.250690  10 C  s                30     -0.248582   6 C  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.036725D-01
+              MO Center=  6.9D-01,  2.6D-01, -1.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.922655   6 C  pz               18     -0.830199   2 C  pz        
+    48      0.795587  10 C  pz               29     -0.619083   6 C  pz        
+    44     -0.537009  10 C  pz               47      0.493782  10 C  py        
+    17     -0.468884   2 C  py               15      0.434616   2 C  s         
+    16     -0.383209   2 C  px               14      0.373330   2 C  pz        
+
+ Vector   36  Occ=0.000000D+00  E= 8.610853D-01
+              MO Center=  6.4D-01,  3.3D-01,  2.4D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.911422   2 C  py               47      0.886674  10 C  py        
+    31     -0.721606   6 C  px               13     -0.556322   2 C  py        
+    16     -0.536873   2 C  px               34      0.495398   7 H  s         
+    49     -0.495142  11 H  s                33     -0.447587   6 C  pz        
+    36      0.370273   8 H  s                43     -0.368042  10 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.636291D-01
+              MO Center= -9.4D-02, -1.0D-01,  9.0D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.178150   2 C  px                7      0.807534   1 C  px        
+    12     -0.668283   2 C  px               47      0.656620  10 C  py        
+    18     -0.645535   2 C  pz               31      0.573587   6 C  px        
+     8      0.522668   1 C  py               17      0.490248   2 C  py        
+    27     -0.358725   6 C  px               43     -0.350316  10 C  py        
+
+ Vector   38  Occ=0.000000D+00  E= 9.328511D-01
+              MO Center= -5.4D-01, -4.0D-01, -5.3D-03, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.986679   2 C  py                8     -1.698667   1 C  py        
+    30      1.389591   6 C  s                45     -1.359391  10 C  s         
+    16     -1.218131   2 C  px                7      0.960668   1 C  px        
+    24     -0.905289   5 H  s                22      0.877102   4 H  s         
+     4      0.640052   1 C  py               18     -0.629588   2 C  pz        
+
+ Vector   39  Occ=0.000000D+00  E= 9.390260D-01
+              MO Center=  2.1D-01, -5.2D-02, -3.0D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -0.805911   9 H  s                16      0.747612   2 C  px        
+    17      0.689567   2 C  py               38      0.686512   9 H  s         
+     6      0.587490   1 C  s                15      0.587039   2 C  s         
+    32     -0.537392   6 C  py               46     -0.495900  10 C  px        
+    49     -0.477968  11 H  s                34     -0.460712   7 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 1.009141D+00
+              MO Center=  1.9D-01, -2.2D-03, -5.2D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.079192  10 C  px               16     -1.014897   2 C  px        
+     9     -0.977685   1 C  pz               37     -0.864919   8 H  s         
+    52     -0.862315  12 H  s                20     -0.842190   3 H  s         
+    32      0.835311   6 C  py                6     -0.737698   1 C  s         
+    35      0.661174   7 H  s                50      0.658424  11 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.054141D+00
+              MO Center= -3.2D-01, -3.3D-01, -1.8D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.057649   3 H  s                46      1.011962  10 C  px        
+    16     -0.898944   2 C  px               32      0.894159   6 C  py        
+    35      0.789284   7 H  s                50      0.787069  11 H  s         
+     6     -0.739804   1 C  s                19     -0.703542   3 H  s         
+     9      0.609913   1 C  pz               17     -0.610246   2 C  py        
+
+ Vector   42  Occ=0.000000D+00  E= 1.067615D+00
+              MO Center=  1.4D-01,  5.6D-02,  2.3D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.278558  10 C  px               35     -1.004745   7 H  s         
+    50      1.006294  11 H  s                32     -0.972568   6 C  py        
+    37      0.921406   8 H  s                52     -0.922349  12 H  s         
+    24      0.785334   5 H  s                22     -0.778294   4 H  s         
+     8      0.682489   1 C  py               31     -0.669182   6 C  px        
+
+ Vector   43  Occ=0.000000D+00  E= 1.087755D+00
+              MO Center= -8.7D-01, -5.5D-01,  1.7D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.743349   3 H  s                24     -0.738189   5 H  s         
+    22     -0.719941   4 H  s                18      0.680574   2 C  pz        
+    23      0.625129   5 H  s                21      0.599130   4 H  s         
+    19     -0.510093   3 H  s                17      0.465996   2 C  py        
+    16      0.461868   2 C  px                5     -0.449405   1 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.090395D+00
+              MO Center= -8.6D-01, -4.7D-01,  2.7D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      0.989287  10 C  px               21     -0.782109   4 H  s         
+    23      0.759995   5 H  s                32     -0.696694   6 C  py        
+    22      0.624372   4 H  s                31     -0.601446   6 C  px        
+    24     -0.597758   5 H  s                37      0.577522   8 H  s         
+    52     -0.580229  12 H  s                42     -0.465461  10 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.140399D+00
+              MO Center=  1.2D+00,  5.6D-01, -5.6D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.307163  10 C  py               17      1.201016   2 C  py        
+    31     -0.925571   6 C  px               37      0.909595   8 H  s         
+    52     -0.907558  12 H  s                32      0.844666   6 C  py        
+    36     -0.726915   8 H  s                51      0.724361  12 H  s         
+    35      0.718892   7 H  s                50     -0.717313  11 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.156793D+00
+              MO Center= -3.6D-01, -2.4D-01,  1.7D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.187113   2 C  px                7      0.893519   1 C  px        
+    17      0.774250   2 C  py               22      0.725148   4 H  s         
+    24      0.727227   5 H  s                47      0.689182  10 C  py        
+    15      0.661682   2 C  s                31      0.601134   6 C  px        
+    35     -0.580837   7 H  s                50     -0.576957  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.226932D+00
+              MO Center=  1.9D-01,  8.7D-03, -2.3D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.816271   2 C  py               30      1.605067   6 C  s         
+    45     -1.606880  10 C  s                16     -1.580642   2 C  px        
+    31     -1.416137   6 C  px               46      1.329992  10 C  px        
+    18     -0.852820   2 C  pz               47      0.755650  10 C  py        
+    34     -0.694245   7 H  s                49      0.693344  11 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.460467D+00
+              MO Center=  1.7D-01, -2.2D-02, -9.5D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      3.439873   2 C  px                6      1.836854   1 C  s         
+    17      1.685905   2 C  py               46     -1.498851  10 C  px        
+    32     -1.296903   6 C  py               30     -1.098577   6 C  s         
+    45     -1.095806  10 C  s                18     -0.816348   2 C  pz        
+     7      0.736259   1 C  px               33      0.725380   6 C  pz        
+
+ Vector   49  Occ=0.000000D+00  E= 1.495070D+00
+              MO Center=  3.2D-01,  7.6D-02, -5.7D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.711289   6 C  s                45      1.714461  10 C  s         
+     6      1.321495   1 C  s                26     -1.102117   6 C  s         
+    41     -1.103445  10 C  s                 2     -0.731714   1 C  s         
+    18     -0.652588   2 C  pz               11     -0.533095   2 C  s         
+    37     -0.516175   8 H  s                52     -0.517306  12 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.671279D+00
+              MO Center=  7.1D-01,  3.3D-01,  7.7D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.360379   6 C  s                45     -3.349487  10 C  s         
+    17      1.817526   2 C  py               26     -1.383682   6 C  s         
+    41      1.380703  10 C  s                16     -1.027925   2 C  px        
+    31     -0.732202   6 C  px               47      0.698645  10 C  py        
+    18     -0.550107   2 C  pz               35     -0.462191   7 H  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.889843D+00
+              MO Center= -3.9D-01, -3.0D-01,  3.7D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.212851   1 C  s                30     -2.750661   6 C  s         
+    45     -2.757138  10 C  s                16      2.734490   2 C  px        
+    15      2.330685   2 C  s                 2     -1.586067   1 C  s         
+    17      1.442448   2 C  py               32     -0.956191   6 C  py        
+    47      0.869362  10 C  py               11     -0.743831   2 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.077089D+00
+              MO Center= -2.1D-01, -2.4D-01, -1.0D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.436734   2 C  s                 6     -3.159210   1 C  s         
+    11     -1.864538   2 C  s                30     -1.818682   6 C  s         
+    45     -1.820602  10 C  s                 2      1.149665   1 C  s         
+     7     -0.635368   1 C  px               47      0.600456  10 C  py        
+    38     -0.512535   9 H  s                32     -0.485450   6 C  py        
 
 
  center of mass
@@ -1906,72 +2848,18 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.382696     -1.290964     -1.290964      2.199232
-     1   0 1 0     -0.259021      1.824117      1.824117     -3.907255
-     1   0 0 1     -0.134860     -0.657031     -0.657031      1.179202
+     1   1 0 0     -0.382710     -1.290971     -1.290971      2.199232
+     1   0 1 0     -0.259013      1.824121      1.824121     -3.907255
+     1   0 0 1     -0.134823     -0.657012     -0.657012      1.179202
 
-     2   2 0 0    -19.828811    -72.592120    -72.592120    125.355430
-     2   1 1 0      1.123078     -5.129659     -5.129659     11.382397
-     2   1 0 1     -0.507351     -1.130750     -1.130750      1.754149
-     2   0 2 0    -21.206138    -63.090216    -63.090216    104.974295
-     2   0 1 1      0.364526     12.514788     12.514788    -24.665051
-     2   0 0 2    -19.906806    -20.507568    -20.507568     21.108329
+     2   2 0 0    -19.828829    -72.592129    -72.592129    125.355430
+     2   1 1 0      1.123060     -5.129669     -5.129669     11.382397
+     2   1 0 1     -0.507335     -1.130742     -1.130742      1.754149
+     2   0 2 0    -21.206134    -63.090214    -63.090214    104.974295
+     2   0 1 1      0.364508     12.514779     12.514779    -24.665051
+     2   0 0 2    -19.906874    -20.507601    -20.507601     21.108329
 
 
- Parallel integral file used      23 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.341941  -1.404078   0.283703    0.001481  -0.002511  -0.011422
-   2 C       0.173592  -0.046618   0.091412    0.019978   0.018779   0.027359
-   3 H      -2.846655  -2.219407  -1.502018    0.003704   0.005762   0.012414
-   4 H      -3.836280  -0.131344   0.827333    0.006862  -0.009375  -0.002815
-   5 H      -2.274347  -2.909347   1.654262   -0.003046   0.008245  -0.008043
-   6 C       2.376121  -1.342796   0.504443   -0.054943   0.035769  -0.005384
-   7 H       2.441760  -2.849726   1.855100    0.002753   0.018799   0.006905
-   8 H       4.142373  -0.300556   0.363476    0.001677  -0.000967  -0.001337
-   9 H       0.994127  -0.404207  -2.608052    0.006329  -0.011850  -0.052458
-  10 C       0.249034   2.436038  -0.637501    0.000176  -0.061344   0.023169
-  11 H      -1.249402   3.700148  -0.127569    0.014545  -0.002517   0.013541
-  12 H       2.086819   3.351906  -0.735670    0.000483   0.001210  -0.001928
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.08   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.12   |
-                 ----------------------------------------
- neb: finished bead                     3
- neb: final energy  -156.17141446060302     
- neb: running bead                     4
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
             General Information
             -------------------
           SCF calculation type: DFT
@@ -1986,9 +2874,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -2017,7 +2905,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -2029,305 +2917,690 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.341941  -1.404078   0.283703    0.001482  -0.002511  -0.011423
+   2 C       0.173592  -0.046618   0.091412    0.019979   0.018779   0.027357
+   3 H      -2.846655  -2.219407  -1.502018    0.003704   0.005762   0.012414
+   4 H      -3.836280  -0.131344   0.827333    0.006862  -0.009374  -0.002814
+   5 H      -2.274347  -2.909347   1.654262   -0.003046   0.008244  -0.008043
+   6 C       2.376121  -1.342796   0.504443   -0.054944   0.035770  -0.005385
+   7 H       2.441760  -2.849726   1.855100    0.002753   0.018798   0.006905
+   8 H       4.142373  -0.300556   0.363476    0.001676  -0.000967  -0.001337
+   9 H       0.994127  -0.404207  -2.608052    0.006329  -0.011850  -0.052456
+  10 C       0.249034   2.436038  -0.637501    0.000177  -0.061345   0.023169
+  11 H      -1.249402   3.700148  -0.127569    0.014544  -0.002516   0.013541
+  12 H       2.086819   3.351906  -0.735670    0.000483   0.001210  -0.001928
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ neb: finished bead                     3
+ neb: final energy  -156.17141432455057     
+ neb: running bead                     4
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:     11.3
-   Time prior to 1st pass:     11.3
+   Time after variat. SCF:      4.0
+   Time prior to 1st pass:      4.0
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 216101
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.949D+05 #integrals = 8.909D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1152451
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12226574
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.61            85606916
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.1265325941 -2.77D+02  3.05D-02  3.84D-01    12.0
- d= 0,ls=0.0,diis     2   -156.2670812243 -1.41D-01  1.29D-02  1.67D-01    12.3
- d= 0,ls=0.0,diis     3   -156.2744787983 -7.40D-03  5.36D-03  1.34D-01    12.6
- d= 0,ls=0.0,diis     4   -156.2929287424 -1.84D-02  1.02D-03  1.50D-03    12.9
- d= 0,ls=0.0,diis     5   -156.2931591617 -2.30D-04  2.93D-04  1.77D-04    13.2
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2931834018 -2.42D-05  8.08D-05  1.11D-05    13.5
- d= 0,ls=0.0,diis     7   -156.2931851903 -1.79D-06  2.62D-05  3.08D-07    13.8
- d= 0,ls=0.0,diis     8   -156.2931851269  6.33D-08  1.43D-05  8.38D-07    14.1
- d= 0,ls=0.0,diis     9   -156.2931852421 -1.15D-07  2.36D-06  1.18D-08    14.4
+ d= 0,ls=0.0,diis     1   -156.1265324725 -2.77D+02  3.05D-02  3.84D-01     4.1
+ d= 0,ls=0.0,diis     2   -156.2670809982 -1.41D-01  1.29D-02  1.67D-01     4.1
+ d= 0,ls=0.0,diis     3   -156.2744784014 -7.40D-03  5.36D-03  1.34D-01     4.2
+ d= 0,ls=0.0,diis     4   -156.2929286627 -1.85D-02  1.02D-03  1.50D-03     4.2
+ d= 0,ls=0.0,diis     5   -156.2931590537 -2.30D-04  2.93D-04  1.77D-04     4.2
+ d= 0,ls=0.0,diis     6   -156.2931832926 -2.42D-05  8.08D-05  1.11D-05     4.3
+ d= 0,ls=0.0,diis     7   -156.2931850810 -1.79D-06  1.44D-05  3.08D-07     4.3
+ d= 0,ls=0.0,diis     8   -156.2931851340 -5.30D-08  1.63D-06  3.00D-09     4.3
 
 
-         Total DFT energy =     -156.293185242134
-      One electron energy =     -448.277812230947
-           Coulomb energy =      195.392720661747
-    Exchange-Corr. energy =      -24.592803898947
+         Total DFT energy =     -156.293185134042
+      One electron energy =     -448.277475338798
+           Coulomb energy =      195.392361916804
+    Exchange-Corr. energy =      -24.592781938062
  Nuclear repulsion energy =      121.184710226014
 
- Numeric. integr. density =       31.999976723657
+ Numeric. integr. density =       31.999976723588
 
-     Total iterative time =      3.1s
+     Total iterative time =      0.3s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
+ Vector    1  Occ=2.000000D+00  E=-1.013222D+01
+              MO Center=  1.7D-01,  1.2D+00, -5.1D-01, r^2= 6.8D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.976344  10 C  s                10     -0.138016   2 C  s         
+    41      0.110090  10 C  s                45     -0.090213  10 C  s         
+    15      0.030041   2 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.013014D+01
+              MO Center=  1.4D-01, -7.7D-02,  6.0D-02, r^2= 6.9D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.976231   2 C  s                40      0.138132  10 C  s         
+    11      0.110425   2 C  s                15     -0.095629   2 C  s         
+    30      0.031837   6 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011151D+01
+              MO Center= -1.2D+00, -8.0D-01,  1.7D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.986054   1 C  s                 2      0.112758   1 C  s         
+     6     -0.096037   1 C  s         
+
  Vector    4  Occ=2.000000D+00  E=-1.008376D+01
               MO Center=  1.3D+00, -7.0D-01,  4.7D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985433   6 C  s         
+    25      0.985433   6 C  s                26      0.106846   6 C  s         
+    30     -0.081530   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.251408D-01
+ Vector    5  Occ=2.000000D+00  E=-8.251443D-01
               MO Center=  1.0D-01,  5.7D-02, -6.5D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.363656   2 C  s                45      0.260706  10 C  s         
-     6      0.192438   1 C  s                11      0.169011   2 C  s         
-    10     -0.167150   2 C  s                30      0.154469   6 C  s         
+    15      0.363658   2 C  s                45      0.260699  10 C  s         
+     6      0.192443   1 C  s                11      0.169012   2 C  s         
+    10     -0.167150   2 C  s                30      0.154468   6 C  s         
+    40     -0.116616  10 C  s                41      0.116287  10 C  s         
+    26      0.096568   6 C  s                 2      0.089209   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.997637D-01
+ Vector    6  Occ=2.000000D+00  E=-6.997675D-01
               MO Center= -7.0D-01, -2.4D-01, -1.4D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.540149   1 C  s                45     -0.353913  10 C  s         
-     1     -0.177333   1 C  s                 2      0.167636   1 C  s         
+     6      0.540156   1 C  s                45     -0.353902  10 C  s         
+     1     -0.177335   1 C  s                 2      0.167638   1 C  s         
+    40      0.118002  10 C  s                13     -0.117318   2 C  py        
+    41     -0.113038  10 C  s                23      0.107086   5 H  s         
+    19      0.104000   3 H  s                12     -0.101943   2 C  px        
 
- Vector    7  Occ=2.000000D+00  E=-6.715069D-01
+ Vector    7  Occ=2.000000D+00  E=-6.715096D-01
               MO Center=  5.9D-01, -1.6D-01,  1.9D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.422410   6 C  s                45     -0.329895  10 C  s         
-    26      0.179721   6 C  s                25     -0.172530   6 C  s         
-     6     -0.166809   1 C  s                12      0.153088   2 C  px        
+    30      0.422407   6 C  s                45     -0.329906  10 C  s         
+    26      0.179720   6 C  s                25     -0.172530   6 C  s         
+     6     -0.166791   1 C  s                12      0.153086   2 C  px        
+    13     -0.124861   2 C  py               40      0.108654  10 C  s         
+    15      0.106062   2 C  s                41     -0.106576  10 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.250716D-01
+ Vector    8  Occ=2.000000D+00  E=-5.250733D-01
               MO Center=  3.0D-01,  2.1D-01,  3.8D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.455522   2 C  s                45     -0.272375  10 C  s         
-    30     -0.251560   6 C  s                43     -0.217107  10 C  py        
-     6     -0.172366   1 C  s         
+    15      0.455523   2 C  s                45     -0.272378  10 C  s         
+    30     -0.251562   6 C  s                43     -0.217103  10 C  py        
+     6     -0.172368   1 C  s                27     -0.132558   6 C  px        
+     3      0.129639   1 C  px               49     -0.120789  11 H  s         
+    51     -0.120198  12 H  s                10     -0.118889   2 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.695835D-01
-              MO Center= -8.3D-02,  3.0D-01, -1.6D-01, r^2= 3.0D+00
+ Vector    9  Occ=2.000000D+00  E=-4.695858D-01
+              MO Center= -8.4D-02,  3.0D-01, -1.6D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.185796  10 C  px               49     -0.172388  11 H  s         
-    43     -0.151970  10 C  py        
+    42      0.185789  10 C  px               49     -0.172387  11 H  s         
+    43     -0.151974  10 C  py                3     -0.144095   1 C  px        
+    14     -0.133903   2 C  pz               46      0.130599  10 C  px        
+    12      0.125665   2 C  px               50     -0.122666  11 H  s         
+    19      0.116258   3 H  s                 6      0.113187   1 C  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.506476D-01
+ Vector   10  Occ=2.000000D+00  E=-4.506499D-01
               MO Center=  3.8D-01, -1.6D-01,  1.6D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.222328   6 C  px               30      0.188633   6 C  s         
-    42     -0.174680  10 C  px                4      0.168066   1 C  py        
-    12     -0.155970   2 C  px        
+    27      0.222325   6 C  px               30      0.188637   6 C  s         
+    42     -0.174678  10 C  px                4      0.168073   1 C  py        
+    12     -0.155973   2 C  px               51     -0.140284  12 H  s         
+    13      0.139268   2 C  py               43     -0.130133  10 C  py        
+    23     -0.127878   5 H  s                46     -0.125803  10 C  px        
 
- Vector   11  Occ=2.000000D+00  E=-4.306465D-01
+ Vector   11  Occ=2.000000D+00  E=-4.306498D-01
               MO Center= -3.0D-01, -3.6D-01,  9.6D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.193889   6 C  py                5      0.183094   1 C  pz        
-    21      0.170458   4 H  s                 3     -0.150532   1 C  px        
+    28      0.193886   6 C  py                5      0.183099   1 C  pz        
+    21      0.170461   4 H  s                 3     -0.150535   1 C  px        
+    22      0.145706   4 H  s                13      0.143304   2 C  py        
+    44      0.139578  10 C  pz                9      0.136919   1 C  pz        
+    32      0.124301   6 C  py               34     -0.123618   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.939058D-01
+ Vector   12  Occ=2.000000D+00  E=-3.939086D-01
               MO Center= -3.8D-01, -3.5D-01, -7.4D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.270977   1 C  pz                9      0.216089   1 C  pz        
-    19     -0.191132   3 H  s                20     -0.173048   3 H  s         
-    28     -0.161429   6 C  py        
+     5      0.270978   1 C  pz                9      0.216091   1 C  pz        
+    19     -0.191130   3 H  s                20     -0.173044   3 H  s         
+    28     -0.161428   6 C  py               43     -0.132781  10 C  py        
+    49     -0.125246  11 H  s                34      0.124113   7 H  s         
+    35      0.123948   7 H  s                47     -0.121296  10 C  py        
 
- Vector   13  Occ=2.000000D+00  E=-3.725653D-01
+ Vector   13  Occ=2.000000D+00  E=-3.725681D-01
               MO Center= -4.8D-01, -3.2D-01,  1.9D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.279016   1 C  py                8      0.225591   1 C  py        
-    23     -0.213759   5 H  s                24     -0.201755   5 H  s         
-    42      0.183167  10 C  px        
+     4      0.279016   1 C  py                8      0.225590   1 C  py        
+    23     -0.213754   5 H  s                24     -0.201748   5 H  s         
+    42      0.183170  10 C  px               51      0.144530  12 H  s         
+    21      0.143386   4 H  s                52      0.143390  12 H  s         
+    22      0.134933   4 H  s                46      0.134362  10 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.462423D-01
+ Vector   14  Occ=2.000000D+00  E=-3.462453D-01
               MO Center=  2.5D-01, -1.2D-01,  9.9D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.271697   1 C  px               12     -0.262302   2 C  px        
-    27      0.221148   6 C  px                7      0.211548   1 C  px        
-    37      0.190889   8 H  s                16     -0.177887   2 C  px        
-    36      0.164952   8 H  s                52      0.156741  12 H  s         
+     3      0.271694   1 C  px               12     -0.262298   2 C  px        
+    27      0.221149   6 C  px                7      0.211545   1 C  px        
+    37      0.190887   8 H  s                16     -0.177884   2 C  px        
+    36      0.164953   8 H  s                52      0.156742  12 H  s         
+    42      0.147823  10 C  px               31      0.143979   6 C  px        
 
- Vector   15  Occ=2.000000D+00  E=-3.312954D-01
+ Vector   15  Occ=2.000000D+00  E=-3.312974D-01
               MO Center=  2.3D-01,  1.9D-01, -1.8D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.248700   2 C  py               44      0.228907  10 C  pz        
-    39     -0.197750   9 H  s                48      0.197723  10 C  pz        
-    17      0.182396   2 C  py               29      0.174485   6 C  pz        
+    13      0.248699   2 C  py               44      0.228904  10 C  pz        
+    39     -0.197748   9 H  s                48      0.197719  10 C  pz        
+    17      0.182398   2 C  py               29      0.174488   6 C  pz        
+    35      0.144716   7 H  s                33      0.142834   6 C  pz        
+    42      0.141824  10 C  px               43     -0.142112  10 C  py        
 
- Vector   16  Occ=2.000000D+00  E=-2.092412D-01
+ Vector   16  Occ=2.000000D+00  E=-2.092439D-01
               MO Center=  6.7D-01, -2.3D-01,  1.2D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.317209   6 C  pz               18      0.309778   2 C  pz        
-    29      0.276065   6 C  pz               14      0.270586   2 C  pz        
-    39      0.234914   9 H  s                32      0.232794   6 C  py        
-    28      0.212018   6 C  py               48     -0.203701  10 C  pz        
-    44     -0.185044  10 C  pz        
+    33      0.317206   6 C  pz               18      0.309780   2 C  pz        
+    29      0.276064   6 C  pz               14      0.270587   2 C  pz        
+    39      0.234920   9 H  s                32      0.232793   6 C  py        
+    28      0.212018   6 C  py               48     -0.203699  10 C  pz        
+    44     -0.185044  10 C  pz               38      0.119973   9 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 4.208007D-02
+ Vector   17  Occ=0.000000D+00  E= 4.207707D-02
               MO Center=  4.4D-01, -3.6D-01, -7.3D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.645914   2 C  pz               39      0.564094   9 H  s         
-    33     -0.495354   6 C  pz               20      0.421819   3 H  s         
-    14      0.354595   2 C  pz               32     -0.317820   6 C  py        
-    29     -0.239769   6 C  pz               17      0.181107   2 C  py        
-    28     -0.167915   6 C  py                9      0.153931   1 C  pz        
+    18      0.645911   2 C  pz               39      0.564100   9 H  s         
+    33     -0.495355   6 C  pz               20      0.421817   3 H  s         
+    14      0.354595   2 C  pz               32     -0.317818   6 C  py        
+    29     -0.239770   6 C  pz               17      0.181106   2 C  py        
+    28     -0.167916   6 C  py                9      0.153929   1 C  pz        
 
- Vector   18  Occ=0.000000D+00  E= 5.138133D-02
+ Vector   18  Occ=0.000000D+00  E= 5.138000D-02
               MO Center=  9.3D-02,  6.3D-01, -9.6D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.012146   9 H  s                45     -0.880967  10 C  s         
-    48      0.626385  10 C  pz               50      0.430467  11 H  s         
-     6     -0.286441   1 C  s                44      0.278581  10 C  pz        
-    22      0.253076   4 H  s                30     -0.243025   6 C  s         
-    46      0.194905  10 C  px                7      0.175910   1 C  px        
+    39      1.012142   9 H  s                45     -0.880964  10 C  s         
+    48      0.626387  10 C  pz               50      0.430459  11 H  s         
+     6     -0.286437   1 C  s                44      0.278582  10 C  pz        
+    22      0.253078   4 H  s                30     -0.243024   6 C  s         
+    46      0.194903  10 C  px                7      0.175910   1 C  px        
 
- Vector   19  Occ=0.000000D+00  E= 1.349675D-01
+ Vector   19  Occ=0.000000D+00  E= 1.349670D-01
               MO Center=  1.8D-01, -4.5D-02,  1.4D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.311522   1 C  s                52     -1.018937  12 H  s         
-    24     -0.922166   5 H  s                45      0.686062  10 C  s         
-    37     -0.662804   8 H  s                30      0.571098   6 C  s         
-    22     -0.535344   4 H  s                31      0.474248   6 C  px        
-    46      0.463153  10 C  px               35     -0.450044   7 H  s         
+     6      1.311566   1 C  s                52     -1.018913  12 H  s         
+    24     -0.922184   5 H  s                45      0.686040  10 C  s         
+    37     -0.662797   8 H  s                30      0.571095   6 C  s         
+    22     -0.535368   4 H  s                31      0.474239   6 C  px        
+    46      0.463143  10 C  px               35     -0.450038   7 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.682485D-01
+ Vector   20  Occ=0.000000D+00  E= 1.682475D-01
               MO Center= -2.8D-01,  6.3D-01, -5.9D-02, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.080730  11 H  s                22      0.879559   4 H  s         
-    52     -0.861386  12 H  s                46      0.814849  10 C  px        
-     7      0.731830   1 C  px                6     -0.561465   1 C  s         
-    48     -0.469569  10 C  pz               20      0.456533   3 H  s         
-    35      0.443411   7 H  s                37     -0.429242   8 H  s         
+    50      1.080679  11 H  s                22      0.879636   4 H  s         
+    52     -0.861396  12 H  s                46      0.814834  10 C  px        
+     7      0.731853   1 C  px                6     -0.561509   1 C  s         
+    48     -0.469549  10 C  pz               20      0.456544   3 H  s         
+    35      0.443354   7 H  s                37     -0.429241   8 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.727064D-01
+ Vector   21  Occ=0.000000D+00  E= 1.727043D-01
               MO Center= -3.5D-01, -7.6D-01,  5.8D-01, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22     -1.051063   4 H  s                24      0.968823   5 H  s         
-     8      0.958000   1 C  py               35      0.904286   7 H  s         
-    37     -0.666734   8 H  s                32      0.586729   6 C  py        
-     6      0.457807   1 C  s                33     -0.366828   6 C  pz        
-    47      0.326613  10 C  py                4      0.256668   1 C  py        
+    22     -1.051039   4 H  s                24      0.968814   5 H  s         
+     8      0.957997   1 C  py               35      0.904302   7 H  s         
+    37     -0.666727   8 H  s                32      0.586725   6 C  py        
+     6      0.457829   1 C  s                33     -0.366837   6 C  pz        
+    47      0.326579  10 C  py                4      0.256669   1 C  py        
 
- Vector   22  Occ=0.000000D+00  E= 1.845741D-01
+ Vector   22  Occ=0.000000D+00  E= 1.845728D-01
               MO Center= -6.7D-01,  3.3D-01, -1.8D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.683980   1 C  s                45     -1.230705  10 C  s         
-    50      1.227653  11 H  s                20     -0.992389   3 H  s         
-    24     -0.673261   5 H  s                47     -0.616016  10 C  py        
-    52      0.618044  12 H  s                22     -0.526185   4 H  s         
-    48     -0.355740  10 C  pz               30     -0.333574   6 C  s         
+     6      1.683940   1 C  s                45     -1.230687  10 C  s         
+    50      1.227673  11 H  s                20     -0.992399   3 H  s         
+    24     -0.673256   5 H  s                47     -0.616039  10 C  py        
+    52      0.618029  12 H  s                22     -0.526100   4 H  s         
+    48     -0.355747  10 C  pz               30     -0.333608   6 C  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.030359D-01
+ Vector   23  Occ=0.000000D+00  E= 2.030354D-01
               MO Center=  1.3D+00, -1.7D-01,  4.1D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.835816   6 C  s                45     -1.243627  10 C  s         
-    37     -1.214844   8 H  s                35     -1.042930   7 H  s         
-    52      0.749511  12 H  s                 6     -0.598526   1 C  s         
-    50      0.546879  11 H  s                31      0.393678   6 C  px        
-    15      0.381409   2 C  s                16     -0.353755   2 C  px        
+    30      1.835812   6 C  s                45     -1.243653  10 C  s         
+    37     -1.214837   8 H  s                35     -1.042925   7 H  s         
+    52      0.749515  12 H  s                 6     -0.598498   1 C  s         
+    50      0.546900  11 H  s                31      0.393672   6 C  px        
+    15      0.381416   2 C  s                16     -0.353761   2 C  px        
 
- Vector   24  Occ=0.000000D+00  E= 2.107582D-01
+ Vector   24  Occ=0.000000D+00  E= 2.107558D-01
               MO Center= -1.2D+00, -7.5D-01, -2.2D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.508216   3 H  s                 9      1.307393   1 C  pz        
-    22     -0.902204   4 H  s                24     -0.745972   5 H  s         
-    15      0.641568   2 C  s                30     -0.525589   6 C  s         
-    45     -0.504405  10 C  s                18     -0.388199   2 C  pz        
-     5      0.335628   1 C  pz               50      0.312199  11 H  s         
+    20      1.508200   3 H  s                 9      1.307380   1 C  pz        
+    22     -0.902201   4 H  s                24     -0.745978   5 H  s         
+    15      0.641570   2 C  s                30     -0.525602   6 C  s         
+    45     -0.504443  10 C  s                18     -0.388188   2 C  pz        
+     5      0.335628   1 C  pz               50      0.312244  11 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.427044D-01
+ Vector   25  Occ=0.000000D+00  E= 2.427034D-01
               MO Center=  2.1D-01, -1.8D-01,  3.5D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.966018   5 H  s                35     -0.929944   7 H  s         
-    52     -0.900386  12 H  s                46      0.882162  10 C  px        
-    50      0.876219  11 H  s                37      0.792370   8 H  s         
-    22     -0.689198   4 H  s                 7     -0.684853   1 C  px        
-    32     -0.598357   6 C  py                6     -0.574467   1 C  s         
+    24      0.966001   5 H  s                35     -0.929924   7 H  s         
+    52     -0.900401  12 H  s                46      0.882180  10 C  px        
+    50      0.876233  11 H  s                37      0.792367   8 H  s         
+    22     -0.689177   4 H  s                 7     -0.684864   1 C  px        
+    32     -0.598351   6 C  py                6     -0.574487   1 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.650943D-01
+ Vector   26  Occ=0.000000D+00  E= 2.650912D-01
               MO Center= -3.4D-01, -2.4D-01,  1.4D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.928707   2 C  s                 6     -1.138061   1 C  s         
-     7     -0.981062   1 C  px               45     -0.956192  10 C  s         
-    47      0.892393  10 C  py                8     -0.792414   1 C  py        
-    30     -0.778856   6 C  s                16     -0.744152   2 C  px        
-    35      0.637298   7 H  s                31      0.557594   6 C  px        
+    15      2.928689   2 C  s                 6     -1.138043   1 C  s         
+     7     -0.981049   1 C  px               45     -0.956183  10 C  s         
+    47      0.892388  10 C  py                8     -0.792417   1 C  py        
+    30     -0.778868   6 C  s                16     -0.744143   2 C  px        
+    35      0.637333   7 H  s                31      0.557605   6 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.602769D-01
+ Vector   27  Occ=0.000000D+00  E= 3.602757D-01
               MO Center=  3.2D-01,  2.2D-01, -7.3D-02, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.981350   2 C  py               45     -1.819176  10 C  s         
-    47      1.686550  10 C  py               16      1.523157   2 C  px        
-    32     -1.294862   6 C  py               15      1.262683   2 C  s         
-     7      1.171130   1 C  px                6      1.063980   1 C  s         
-    37      1.014854   8 H  s                35     -1.006557   7 H  s         
+    17      1.981338   2 C  py               45     -1.819171  10 C  s         
+    47      1.686550  10 C  py               16      1.523144   2 C  px        
+    32     -1.294862   6 C  py               15      1.262704   2 C  s         
+     7      1.171115   1 C  px                6      1.063962   1 C  s         
+    37      1.014857   8 H  s                35     -1.006560   7 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.393503D-01
+ Vector   28  Occ=0.000000D+00  E= 4.393496D-01
               MO Center=  9.8D-01, -4.9D-01,  3.4D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.788734   6 C  s                16     -2.474085   2 C  px        
-    31     -2.461748   6 C  px               15     -2.012043   2 C  s         
-    17      1.703195   2 C  py               32      1.094189   6 C  py        
-    18     -1.022216   2 C  pz               46      0.894309  10 C  px        
-     8     -0.859486   1 C  py               33     -0.851859   6 C  pz        
+    30      2.788721   6 C  s                16     -2.474073   2 C  px        
+    31     -2.461741   6 C  px               15     -2.012041   2 C  s         
+    17      1.703189   2 C  py               32      1.094184   6 C  py        
+    18     -1.022211   2 C  pz               46      0.894308  10 C  px        
+     8     -0.859482   1 C  py               33     -0.851856   6 C  pz        
 
- Vector   29  Occ=0.000000D+00  E= 6.436177D-01
+ Vector   29  Occ=0.000000D+00  E= 6.436151D-01
               MO Center= -5.4D-01,  6.9D-02, -1.3D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.619482   1 C  py               46     -0.584215  10 C  px        
-     4     -0.466684   1 C  py               42      0.444070  10 C  px        
-    23      0.390035   5 H  s                 9     -0.378676   1 C  pz        
-    47     -0.338414  10 C  py               15     -0.315896   2 C  s         
-    43      0.304897  10 C  py               51      0.299830  12 H  s         
+     8      0.619493   1 C  py               46     -0.584210  10 C  px        
+     4     -0.466687   1 C  py               42      0.444069  10 C  px        
+    23      0.390034   5 H  s                 9     -0.378682   1 C  pz        
+    47     -0.338408  10 C  py               15     -0.315890   2 C  s         
+    43      0.304892  10 C  py               51      0.299828  12 H  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.821700D-01
+              MO Center= -2.4D-01, -3.9D-01,  2.6D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.867105   1 C  px                3     -0.629816   1 C  px        
+    16      0.536773   2 C  px               46     -0.511890  10 C  px        
+    32     -0.486803   6 C  py               47      0.378842  10 C  py        
+     9     -0.331586   1 C  pz               43     -0.320625  10 C  py        
+     6      0.302562   1 C  s                34     -0.300839   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.181992D-01
+              MO Center= -3.0D-01, -4.4D-01,  3.1D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.642794   1 C  py                9      0.624801   1 C  pz        
+     7      0.577787   1 C  px               16      0.459029   2 C  px        
+     3     -0.382590   1 C  px               14     -0.383366   2 C  pz        
+    19      0.376947   3 H  s                33      0.378258   6 C  pz        
+    48      0.375851  10 C  pz                5     -0.362091   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.293200D-01
+              MO Center=  2.2D-01,  2.4D-01, -1.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.858364  10 C  py               16     -0.676595   2 C  px        
+     9      0.534956   1 C  pz               15      0.519436   2 C  s         
+    43     -0.487969  10 C  py                7     -0.476155   1 C  px        
+    29     -0.469955   6 C  pz               44      0.453983  10 C  pz        
+    30      0.403792   6 C  s                33      0.399349   6 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.818097D-01
+              MO Center=  3.0D-01,  3.5D-01, -7.7D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.859873  10 C  pz               47      0.789681  10 C  py        
+    18     -0.719415   2 C  pz               33      0.666276   6 C  pz        
+    44     -0.655961  10 C  pz               29     -0.536622   6 C  pz        
+     8     -0.463613   1 C  py               30      0.430868   6 C  s         
+    16     -0.366814   2 C  px               17      0.316232   2 C  py        
+
+ Vector   34  Occ=0.000000D+00  E= 7.982330D-01
+              MO Center=  1.4D-01,  3.8D-01, -4.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.048065   2 C  pz                9     -0.845147   1 C  pz        
+    39      0.793476   9 H  s                16      0.677823   2 C  px        
+    30     -0.632172   6 C  s                38     -0.580440   9 H  s         
+    45      0.553527  10 C  s                32      0.424681   6 C  py        
+    51     -0.421806  12 H  s                 7     -0.410842   1 C  px        
+
+ Vector   35  Occ=0.000000D+00  E= 8.127514D-01
+              MO Center=  5.9D-01, -3.1D-02,  1.3D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.649995   2 C  px               48     -0.608423  10 C  pz        
+    30     -0.605050   6 C  s                47     -0.564506  10 C  py        
+    33      0.519801   6 C  pz               39     -0.492808   9 H  s         
+    17     -0.489958   2 C  py               28     -0.489961   6 C  py        
+    29     -0.479862   6 C  pz               44      0.454998  10 C  pz        
+
+ Vector   36  Occ=0.000000D+00  E= 8.607154D-01
+              MO Center=  3.7D-01, -4.0D-01,  3.2D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.048113   2 C  py               18     -0.901135   2 C  pz        
+    47      0.828890  10 C  py               34      0.583810   7 H  s         
+     7      0.556521   1 C  px               13     -0.531041   2 C  py        
+    14      0.490128   2 C  pz               31     -0.445492   6 C  px        
+    45     -0.437793  10 C  s                39     -0.388390   9 H  s         
+
+ Vector   37  Occ=0.000000D+00  E= 8.675931D-01
+              MO Center=  5.6D-01, -3.4D-01,  3.0D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.911710   2 C  px                7      0.742225   1 C  px        
+    12     -0.683995   2 C  px               31      0.578200   6 C  px        
+    36     -0.577024   8 H  s                17      0.466932   2 C  py        
+    48     -0.411700  10 C  pz               27     -0.388968   6 C  px        
+    33      0.383817   6 C  pz               39     -0.335265   9 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.094757D-01
+              MO Center= -2.9D-01, -2.0D-01, -1.9D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.584795   2 C  py                8     -1.226964   1 C  py        
+    30      0.705132   6 C  s                48     -0.705753  10 C  pz        
+    22      0.672225   4 H  s                16     -0.666254   2 C  px        
+    45     -0.656435  10 C  s                 7      0.639598   1 C  px        
+     9     -0.617950   1 C  pz               39     -0.587185   9 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.793090D-01
+              MO Center=  5.3D-01,  4.3D-01, -3.4D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.254112  10 C  px               16     -1.117450   2 C  px        
+    52     -0.992971  12 H  s                37     -0.766428   8 H  s         
+     6     -0.719763   1 C  s                39      0.667534   9 H  s         
+    32      0.661620   6 C  py               18      0.576772   2 C  pz        
+    31      0.568426   6 C  px               42     -0.552232  10 C  px        
+
+ Vector   40  Occ=0.000000D+00  E= 1.003570D+00
+              MO Center= -6.9D-01, -4.8D-01, -1.8D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     -1.117107   1 C  pz                8      1.069516   1 C  py        
+    24      1.006395   5 H  s                17     -0.827635   2 C  py        
+    20     -0.787644   3 H  s                45      0.780583  10 C  s         
+     7     -0.699688   1 C  px               46      0.679373  10 C  px        
+     5      0.603765   1 C  pz               18      0.576285   2 C  pz        
+
+ Vector   41  Occ=0.000000D+00  E= 1.026893D+00
+              MO Center= -9.4D-02,  5.3D-01,  6.5D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.060886  11 H  s                46      0.949731  10 C  px        
+    32      0.889797   6 C  py               16     -0.871224   2 C  px        
+    49     -0.713627  11 H  s                35      0.656191   7 H  s         
+    18     -0.593092   2 C  pz                6     -0.581272   1 C  s         
+    52     -0.572908  12 H  s                30      0.499752   6 C  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.065415D+00
+              MO Center=  2.9D-01, -1.9D-01,  2.0D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -1.131578   8 H  s                32      1.032357   6 C  py        
+    35      0.982862   7 H  s                46     -0.886485  10 C  px        
+    22      0.854807   4 H  s                31      0.815746   6 C  px        
+    50     -0.771685  11 H  s                52      0.753990  12 H  s         
+     8     -0.677449   1 C  py               20     -0.560891   3 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.079813D+00
+              MO Center= -5.6D-01, -5.1D-01, -8.4D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.053517   3 H  s                22     -0.839888   4 H  s         
+    37     -0.759757   8 H  s                19     -0.661527   3 H  s         
+    21      0.663384   4 H  s                35      0.662808   7 H  s         
+    32      0.572560   6 C  py                9      0.528066   1 C  pz        
+    33     -0.522460   6 C  pz               39     -0.510915   9 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.092126D+00
+              MO Center= -8.0D-01, -7.3D-01,  2.3D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.910953   5 H  s                24     -0.778179   5 H  s         
+    46      0.745335  10 C  px               31     -0.490343   6 C  px        
+    21     -0.484650   4 H  s                32     -0.480813   6 C  py        
+    20      0.420151   3 H  s                19     -0.416580   3 H  s         
+    22      0.376199   4 H  s                51     -0.354597  12 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.138511D+00
+              MO Center= -3.7D-01,  4.4D-01, -3.1D-02, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.324427   2 C  py               47      1.226347  10 C  py        
+    52     -0.895715  12 H  s                50     -0.853172  11 H  s         
+    24      0.690341   5 H  s                49      0.660852  11 H  s         
+    16     -0.630033   2 C  px               30      0.573723   6 C  s         
+    46      0.500960  10 C  px               22      0.496207   4 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.140260D+00
+              MO Center=  3.5D-01, -3.7D-01,  2.3D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35     -0.966433   7 H  s                31      0.952576   6 C  px        
+    24      0.850503   5 H  s                37     -0.687373   8 H  s         
+    32     -0.644022   6 C  py               47     -0.633333  10 C  py        
+    51     -0.597440  12 H  s                33      0.576098   6 C  pz        
+    17     -0.558018   2 C  py               16      0.554991   2 C  px        
+
+ Vector   47  Occ=0.000000D+00  E= 1.220961D+00
+              MO Center=  2.4D-01,  3.4D-01, -2.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      3.083684   2 C  px               30     -1.897055   6 C  s         
+    45      1.183139  10 C  s                46     -1.168067  10 C  px        
+    31      1.155971   6 C  px               17     -1.116397   2 C  py        
+    15      0.868161   2 C  s                 6      0.857588   1 C  s         
+    18      0.817585   2 C  pz               12     -0.661672   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.461047D+00
+              MO Center=  4.0D-01, -4.4D-01,  1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.628613   6 C  s                16     -1.724537   2 C  px        
+    26     -1.233945   6 C  s                11     -0.819987   2 C  s         
+    45      0.806773  10 C  s                37     -0.740230   8 H  s         
+     2     -0.675739   1 C  s                 7     -0.640358   1 C  px        
+    32      0.607003   6 C  py               15      0.547583   2 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.495230D+00
+              MO Center=  7.4D-01, -5.2D-01,  2.2D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.482106   2 C  py               45     -2.444848  10 C  s         
+    32     -1.950705   6 C  py               16      1.775875   2 C  px        
+     6      1.688057   1 C  s                18     -1.563484   2 C  pz        
+    31     -1.421662   6 C  px               30      1.117604   6 C  s         
+    33      1.039347   6 C  pz               35     -0.898302   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.760984D+00
+              MO Center=  1.9D-01,  3.7D-01, -1.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      3.145895  10 C  s                 6      2.340115   1 C  s         
+    41     -1.536396  10 C  s                30     -1.490535   6 C  s         
+    15     -1.358743   2 C  s                 2     -0.966439   1 C  s         
+    16      0.922603   2 C  px               26      0.782177   6 C  s         
+    47     -0.621327  10 C  py               52     -0.615417  12 H  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.829410D+00
+              MO Center=  4.3D-01, -7.7D-02,  1.3D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.651932   2 C  s                30     -3.656609   6 C  s         
+    45     -2.549872  10 C  s                16      1.880720   2 C  px        
+    11     -1.577926   2 C  s                 6      1.181438   1 C  s         
+    26      1.015239   6 C  s                32     -0.907867   6 C  py        
+    31      0.779824   6 C  px               41      0.717410  10 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.040662D+00
+              MO Center= -6.6D-01, -2.9D-01, -8.1D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.693361   1 C  s                15     -2.439266   2 C  s         
+    45     -2.075984  10 C  s                 2     -1.655870   1 C  s         
+    17      1.663451   2 C  py               16      1.383075   2 C  px        
+    41      0.970522  10 C  s                11      0.957439   2 C  s         
+     7      0.899330   1 C  px               30      0.869696   6 C  s         
 
 
  center of mass
@@ -2347,19 +3620,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.253090     -1.775969     -1.775969      3.298848
-     1   0 1 0      0.146837      3.003860      3.003860     -5.860883
-     1   0 0 1     -0.051133     -0.909968     -0.909968      1.768802
+     1   1 0 0     -0.253071     -1.775960     -1.775960      3.298848
+     1   0 1 0      0.146846      3.003864      3.003864     -5.860883
+     1   0 0 1     -0.051117     -0.909960     -0.909960      1.768802
 
-     2   2 0 0    -19.547104    -71.207893    -71.207893    122.868682
-     2   1 1 0      0.666919     -6.919012     -6.919012     14.504944
-     2   1 0 1     -0.262975     -4.594809     -4.594809      8.926644
-     2   0 2 0    -19.437728    -60.634883    -60.634883    101.832039
-     2   0 1 1     -0.043861     18.981276     18.981276    -38.006413
-     2   0 0 2    -20.880482    -26.287652    -26.287652     31.694821
+     2   2 0 0    -19.546920    -71.207801    -71.207801    122.868682
+     2   1 1 0      0.666922     -6.919011     -6.919011     14.504944
+     2   1 0 1     -0.262956     -4.594800     -4.594800      8.926644
+     2   0 2 0    -19.437553    -60.634796    -60.634796    101.832039
+     2   0 1 1     -0.043896     18.981258     18.981258    -38.006413
+     2   0 0 2    -20.880438    -26.287629    -26.287629     31.694821
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -2381,27 +3715,27 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     atom               coordinates                        gradient
                  x          y          z           x          y          z
    1 C      -2.284324  -1.506364   0.315089   -0.004784  -0.005575  -0.006141
-   2 C       0.255500  -0.192139   0.135321   -0.013198   0.042242  -0.070064
+   2 C       0.255500  -0.192139   0.135321   -0.013196   0.042240  -0.070063
    3 H      -2.895304  -2.133336  -1.526586    0.004166   0.003209   0.012518
    4 H      -3.720268  -0.238333   1.038136    0.006388  -0.006538  -0.003080
    5 H      -2.202064  -3.136181   1.545018   -0.002736   0.006629  -0.004476
-   6 C       2.387275  -1.321739   0.886011   -0.003813  -0.004423  -0.017070
+   6 C       2.387275  -1.321739   0.886011   -0.003814  -0.004423  -0.017070
    7 H       2.388911  -2.951857   2.093237    0.000733   0.015100   0.006553
-   8 H       4.182325  -0.335496   0.748715   -0.000768  -0.000427  -0.000134
-   9 H       0.382352   0.685994  -2.938610    0.021622  -0.081280  -0.010509
-  10 C       0.318279   2.272062  -0.976444   -0.022730   0.030472   0.077967
+   8 H       4.182325  -0.335496   0.748715   -0.000767  -0.000427  -0.000134
+   9 H       0.382352   0.685994  -2.938610    0.021623  -0.081279  -0.010508
+  10 C       0.318279   2.272062  -0.976444   -0.022731   0.030472   0.077966
   11 H      -1.082893   3.596432  -0.306000    0.015589  -0.000362   0.019318
-  12 H       2.185414   3.140970  -1.044969   -0.000471   0.000952  -0.004882
+  12 H       2.185414   3.140970  -1.044969   -0.000471   0.000953  -0.004882
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     4
- neb: final energy  -156.29318524213352     
+ neb: final energy  -156.29318513404164     
  neb: running bead                     5
 
                                  NWChem DFT Module
@@ -2411,6 +3745,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -2427,9 +3771,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -2458,7 +3802,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -2470,306 +3814,565 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:     15.1
-   Time prior to 1st pass:     15.1
+   Time after variat. SCF:      4.6
+   Time prior to 1st pass:      4.6
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 216101
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.906D+05 #integrals = 8.812D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1152451
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12226574
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.61            85606916
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3211158445 -2.76D+02  1.17D-02  2.58D-01    15.8
- d= 0,ls=0.0,diis     2   -156.3710650258 -4.99D-02  3.59D-03  1.44D-02    16.1
- d= 0,ls=0.0,diis     3   -156.3714495878 -3.85D-04  1.65D-03  1.44D-02    16.4
- d= 0,ls=0.0,diis     4   -156.3731783618 -1.73D-03  4.83D-04  4.33D-04    16.7
- d= 0,ls=0.0,diis     5   -156.3732199255 -4.16D-05  1.71D-04  1.71D-04    17.0
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3732426340 -2.27D-05  2.41D-05  4.99D-07    17.3
- d= 0,ls=0.0,diis     7   -156.3732427404 -1.06D-07  8.50D-06  5.13D-08    17.6
+ d= 0,ls=0.0,diis     1   -156.3211156554 -2.76D+02  1.17D-02  2.58D-01     4.7
+ d= 0,ls=0.0,diis     2   -156.3710642699 -4.99D-02  3.59D-03  1.44D-02     4.7
+ d= 0,ls=0.0,diis     3   -156.3714486177 -3.84D-04  1.65D-03  1.44D-02     4.7
+ d= 0,ls=0.0,diis     4   -156.3731781237 -1.73D-03  4.83D-04  4.33D-04     4.8
+ d= 0,ls=0.0,diis     5   -156.3732197499 -4.16D-05  1.71D-04  1.71D-04     4.8
+ d= 0,ls=0.0,diis     6   -156.3732424528 -2.27D-05  2.41D-05  4.99D-07     4.8
+ d= 0,ls=0.0,diis     7   -156.3732425593 -1.06D-07  5.40D-06  5.14D-08     4.9
 
 
-         Total DFT energy =     -156.373242740440
-      One electron energy =     -444.503191832166
-           Coulomb energy =      193.516739825172
-    Exchange-Corr. energy =      -24.588175678956
+         Total DFT energy =     -156.373242559320
+      One electron energy =     -444.503194472489
+           Coulomb energy =      193.516742554405
+    Exchange-Corr. energy =      -24.588175586745
  Nuclear repulsion energy =      119.201384945510
 
- Numeric. integr. density =       31.999996898425
+ Numeric. integr. density =       31.999996898473
 
-     Total iterative time =      2.6s
+     Total iterative time =      0.3s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.010162D+01
+ Vector    1  Occ=2.000000D+00  E=-1.013010D+01
+              MO Center=  1.8D-01, -1.8D-01,  9.5D-02, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985516   2 C  s                11      0.109937   2 C  s         
+    15     -0.094796   2 C  s                30      0.033128   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011319D+01
+              MO Center= -5.3D-01,  7.1D-02, -2.3D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.719090   1 C  s                40     -0.675519  10 C  s         
+     2      0.083547   1 C  s                41     -0.078675  10 C  s         
+     6     -0.074093   1 C  s                45      0.070268  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011269D+01
+              MO Center= -4.4D-01,  1.9D-01, -2.8D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.718282  10 C  s                 1      0.674659   1 C  s         
+    41      0.080429  10 C  s                 2      0.075355   1 C  s         
+    45     -0.063411  10 C  s                 6     -0.058896   1 C  s         
+    10      0.028201   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010165D+01
               MO Center=  1.3D+00, -6.9D-01,  6.7D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985100   6 C  s         
+    25      0.985099   6 C  s                26      0.106434   6 C  s         
+    30     -0.080914   6 C  s                15      0.025169   2 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.026485D-01
+ Vector    5  Occ=2.000000D+00  E=-8.026508D-01
               MO Center=  1.2D-01, -1.5D-01,  6.5D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.333134   2 C  s                 6      0.239491   1 C  s         
-    45      0.239379  10 C  s                30      0.199190   6 C  s         
-    11      0.171761   2 C  s                10     -0.162032   2 C  s         
+    15      0.333146   2 C  s                 6      0.239420   1 C  s         
+    45      0.239393  10 C  s                30      0.199225   6 C  s         
+    11      0.171767   2 C  s                10     -0.162036   2 C  s         
+    26      0.113927   6 C  s                25     -0.103196   6 C  s         
+     1     -0.099516   1 C  s                40     -0.099507  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.902499D-01
+ Vector    6  Occ=2.000000D+00  E=-6.902428D-01
               MO Center= -4.4D-01,  1.1D-01, -2.3D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.461959   1 C  s                45     -0.461439  10 C  s         
-     1     -0.151449   1 C  s                40      0.151289  10 C  s         
+     6      0.461756   1 C  s                45     -0.461626  10 C  s         
+     1     -0.151388   1 C  s                40      0.151347  10 C  s         
+     2      0.143128   1 C  s                41     -0.143087  10 C  s         
+    13     -0.109759   2 C  py               23      0.093294   5 H  s         
+    51     -0.093276  12 H  s                19      0.084663   3 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.783603D-01
+ Vector    7  Occ=2.000000D+00  E=-6.783654D-01
               MO Center=  3.9D-01, -2.7D-01,  2.0D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.416780   6 C  s                 6     -0.292407   1 C  s         
-    45     -0.293242  10 C  s                26      0.172653   6 C  s         
-    25     -0.163786   6 C  s                12      0.160216   2 C  px        
+    30      0.416781   6 C  s                 6     -0.292735   1 C  s         
+    45     -0.292943  10 C  s                26      0.172648   6 C  s         
+    25     -0.163781   6 C  s                12      0.160272   2 C  px        
+     1      0.095737   1 C  s                40      0.095806  10 C  s         
+    34      0.094888   7 H  s                36      0.094883   8 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.206162D-01
+ Vector    8  Occ=2.000000D+00  E=-5.206210D-01
               MO Center=  4.6D-01, -3.1D-01,  2.5D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.464188   2 C  s                30     -0.283499   6 C  s         
-     6     -0.185770   1 C  s                45     -0.185792  10 C  s         
-    27     -0.175008   6 C  px        
+    15      0.464189   2 C  s                30     -0.283498   6 C  s         
+     6     -0.185787   1 C  s                45     -0.185788  10 C  s         
+    27     -0.175033   6 C  px                3      0.138942   1 C  px        
+    11      0.138914   2 C  s                43     -0.139363  10 C  py        
+    10     -0.134610   2 C  s                34     -0.126487   7 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.517885D-01
+ Vector    9  Occ=2.000000D+00  E=-4.517935D-01
               MO Center=  4.5D-01, -3.0D-01,  2.4D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.211493   6 C  py                3     -0.172529   1 C  px        
-    13      0.161600   2 C  py        
+    28      0.211519   6 C  py                3     -0.172495   1 C  px        
+    13      0.161585   2 C  py               27      0.148643   6 C  px        
+    34     -0.143827   7 H  s                36      0.143826   8 H  s         
+    32      0.136721   6 C  py               17      0.117388   2 C  py        
+    35     -0.116370   7 H  s                37      0.116368   8 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.432431D-01
+ Vector   10  Occ=2.000000D+00  E=-4.432459D-01
               MO Center=  1.8D-01, -1.8D-01,  9.6D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.193777   1 C  py               42     -0.194523  10 C  px        
-    12     -0.192454   2 C  px               27      0.178798   6 C  px        
-    23     -0.150714   5 H  s                51     -0.150661  12 H  s         
+     4      0.193748   1 C  py               42     -0.194538  10 C  px        
+    12     -0.192451   2 C  px               27      0.178828   6 C  px        
+    23     -0.150691   5 H  s                51     -0.150685  12 H  s         
+    46     -0.142957  10 C  px                8      0.138641   1 C  py        
+    16     -0.127308   2 C  px               30      0.124621   6 C  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.296058D-01
+ Vector   11  Occ=2.000000D+00  E=-4.295959D-01
               MO Center= -5.7D-01,  1.7D-01, -3.0D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.210476   1 C  pz               44      0.210042  10 C  pz        
-     9      0.155196   1 C  pz               48      0.155010  10 C  pz        
+     5      0.210412   1 C  pz               44      0.210100  10 C  pz        
+     9      0.155150   1 C  pz               48      0.155060  10 C  pz        
+    21      0.137496   4 H  s                19     -0.136792   3 H  s         
+    38     -0.137371   9 H  s                49      0.136870  11 H  s         
+    14      0.133412   2 C  pz                4      0.129624   1 C  py        
 
- Vector   12  Occ=2.000000D+00  E=-3.843063D-01
+ Vector   12  Occ=2.000000D+00  E=-3.842939D-01
               MO Center= -7.3D-01,  2.5D-01, -3.8D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.233789   1 C  pz               44     -0.234021  10 C  pz        
-     9      0.187175   1 C  pz               48     -0.187257  10 C  pz        
-    21      0.162206   4 H  s                38      0.162158   9 H  s         
-    19     -0.160806   3 H  s                49     -0.161030  11 H  s         
+     5      0.233830   1 C  pz               44     -0.233972  10 C  pz        
+     9      0.187211   1 C  pz               48     -0.187226  10 C  pz        
+    21      0.162240   4 H  s                38      0.162119   9 H  s         
+    19     -0.160835   3 H  s                49     -0.161000  11 H  s         
+    22      0.147550   4 H  s                39      0.147434   9 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.691833D-01
-              MO Center=  5.5D-02, -1.2D-01,  3.1D-02, r^2= 4.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.691840D-01
+              MO Center=  5.6D-02, -1.2D-01,  3.0D-02, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.243047  10 C  px                4      0.192903   1 C  py        
-    46      0.191329  10 C  px               23     -0.174524   5 H  s         
-    51      0.174142  12 H  s                24     -0.165040   5 H  s         
-    52      0.164679  12 H  s                28     -0.154092   6 C  py        
-     8      0.152184   1 C  py        
+    42      0.243322  10 C  px                4      0.192786   1 C  py        
+    46      0.191557  10 C  px               23     -0.174364   5 H  s         
+    51      0.174292  12 H  s                24     -0.164893   5 H  s         
+    52      0.164827  12 H  s                28     -0.154257   6 C  py        
+     8      0.152067   1 C  py                5     -0.137464   1 C  pz        
 
- Vector   14  Occ=2.000000D+00  E=-3.646659D-01
-              MO Center= -7.8D-02, -5.5D-02, -4.3D-02, r^2= 3.3D+00
+ Vector   14  Occ=2.000000D+00  E=-3.646655D-01
+              MO Center= -8.0D-02, -5.7D-02, -4.2D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.225533   2 C  px                3     -0.202786   1 C  px        
-    27     -0.202392   6 C  px               42     -0.177238  10 C  px        
-     7     -0.157085   1 C  px               46     -0.151896  10 C  px        
+    12      0.225493   2 C  px                3     -0.202920   1 C  px        
+    27     -0.202536   6 C  px               42     -0.176831  10 C  px        
+     7     -0.157189   1 C  px               46     -0.151570  10 C  px        
+    16      0.141818   2 C  px               14      0.119070   2 C  pz        
+    31     -0.111567   6 C  px               20      0.110127   3 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.344706D-01
+ Vector   15  Occ=2.000000D+00  E=-3.344731D-01
               MO Center=  2.9D-01, -2.3D-01,  1.6D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.226418   2 C  py               43     -0.220024  10 C  py        
-     3     -0.205813   1 C  px               47     -0.172129  10 C  py        
-    12      0.159161   2 C  px                7     -0.157684   1 C  px        
-    17      0.156459   2 C  py               35      0.153474   7 H  s         
-    37     -0.153451   8 H  s         
+    13      0.226423   2 C  py               43     -0.220018  10 C  py        
+     3     -0.205827   1 C  px               47     -0.172122  10 C  py        
+    12      0.159199   2 C  px                7     -0.157686   1 C  px        
+    17      0.156469   2 C  py               35      0.153447   7 H  s         
+    37     -0.153438   8 H  s                 4     -0.149008   1 C  py        
 
- Vector   16  Occ=2.000000D+00  E=-2.416944D-01
+ Vector   16  Occ=2.000000D+00  E=-2.417034D-01
               MO Center=  5.9D-01, -3.7D-01,  3.1D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.316710   6 C  pz               29      0.292461   6 C  pz        
-    18      0.260726   2 C  pz               14      0.259050   2 C  pz        
-    32      0.194881   6 C  py               28      0.179977   6 C  py        
-    17      0.160801   2 C  py               13      0.159602   2 C  py        
+    33      0.316717   6 C  pz               29      0.292468   6 C  pz        
+    18      0.260710   2 C  pz               14      0.259040   2 C  pz        
+    32      0.194885   6 C  py               28      0.179980   6 C  py        
+    17      0.160792   2 C  py               13      0.159597   2 C  py        
+    20      0.124911   3 H  s                22     -0.125346   4 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.569698D-02
+ Vector   17  Occ=0.000000D+00  E= 3.568971D-02
               MO Center=  5.3D-01, -3.4D-01,  2.8D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.536310   6 C  pz               18      0.517149   2 C  pz        
-    32     -0.329512   6 C  py               17      0.318237   2 C  py        
-    14      0.313822   2 C  pz               29     -0.287822   6 C  pz        
-    22     -0.261016   4 H  s                39      0.260749   9 H  s         
-    20      0.258777   3 H  s                50     -0.258982  11 H  s         
+    33     -0.536301   6 C  pz               18      0.517165   2 C  pz        
+    32     -0.329512   6 C  py               17      0.318245   2 C  py        
+    14      0.313836   2 C  pz               29     -0.287820   6 C  pz        
+    22     -0.260980   4 H  s                39      0.260737   9 H  s         
+    20      0.258740   3 H  s                50     -0.258974  11 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.199209D-01
+ Vector   18  Occ=0.000000D+00  E= 1.199239D-01
               MO Center= -1.8D-01, -1.1D-02, -9.5D-02, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.236559   1 C  s                45      1.236143  10 C  s         
-    24     -0.696028   5 H  s                52     -0.695776  12 H  s         
-    30      0.662036   6 C  s                20     -0.621544   3 H  s         
-    22     -0.620006   4 H  s                39     -0.620011   9 H  s         
-    50     -0.621155  11 H  s                35     -0.525993   7 H  s         
+     6      1.236277   1 C  s                45      1.236216  10 C  s         
+    24     -0.696008   5 H  s                52     -0.696000  12 H  s         
+    30      0.662234   6 C  s                20     -0.621324   3 H  s         
+    22     -0.619813   4 H  s                39     -0.619937   9 H  s         
+    50     -0.621120  11 H  s                35     -0.526107   7 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.580391D-01
-              MO Center= -2.6D-01,  2.6D-02, -1.4D-01, r^2= 5.7D+00
+ Vector   19  Occ=0.000000D+00  E= 1.580432D-01
+              MO Center= -2.6D-01,  2.7D-02, -1.4D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.780895   5 H  s                46     -0.779347  10 C  px        
-    52      0.780073  12 H  s                22     -0.664382   4 H  s         
-    39     -0.664925   9 H  s                20     -0.657585   3 H  s         
-    50     -0.655791  11 H  s                 8      0.533779   1 C  py        
-    35      0.453839   7 H  s                37      0.452779   8 H  s         
+    24      0.780312   5 H  s                46     -0.779647  10 C  px        
+    52      0.780271  12 H  s                22     -0.664263   4 H  s         
+    39     -0.665282   9 H  s                20     -0.657421   3 H  s         
+    50     -0.656212  11 H  s                 8      0.533377   1 C  py        
+    35      0.453324   7 H  s                37      0.453269   8 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.658953D-01
-              MO Center=  6.2D-01, -3.8D-01,  3.3D-01, r^2= 5.3D+00
+ Vector   20  Occ=0.000000D+00  E= 1.658916D-01
+              MO Center=  6.2D-01, -3.9D-01,  3.3D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.956046   7 H  s                37     -0.956660   8 H  s         
-    32      0.636682   6 C  py                6      0.536660   1 C  s         
-    45     -0.536954  10 C  s                24      0.515288   5 H  s         
-    52     -0.516307  12 H  s                 8      0.489782   1 C  py        
-    31      0.448388   6 C  px               46      0.443788  10 C  px        
+    35      0.956466   7 H  s                37     -0.956541   8 H  s         
+    32      0.636918   6 C  py                6      0.536334   1 C  s         
+    45     -0.536412  10 C  s                24      0.515897   5 H  s         
+    52     -0.515931  12 H  s                 8      0.490088   1 C  py        
+    31      0.448247   6 C  px               46      0.443268  10 C  px        
 
- Vector   21  Occ=0.000000D+00  E= 1.828953D-01
+ Vector   21  Occ=0.000000D+00  E= 1.829001D-01
               MO Center= -5.7D-01,  1.7D-01, -3.0D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.639333   1 C  s                45     -1.639196  10 C  s         
-    24     -0.812250   5 H  s                52      0.811920  12 H  s         
-    22     -0.761051   4 H  s                39      0.759602   9 H  s         
-    20     -0.753427   3 H  s                50      0.755210  11 H  s         
-     7     -0.313654   1 C  px               47     -0.313313  10 C  py        
+     6      1.639478   1 C  s                45     -1.639428  10 C  s         
+    24     -0.812093   5 H  s                52      0.811969  12 H  s         
+    22     -0.761208   4 H  s                39      0.759515   9 H  s         
+    20     -0.753504   3 H  s                50      0.755296  11 H  s         
+     7     -0.313645   1 C  px               47     -0.313187  10 C  py        
 
- Vector   22  Occ=0.000000D+00  E= 1.945012D-01
+ Vector   22  Occ=0.000000D+00  E= 1.944930D-01
               MO Center=  1.1D+00, -6.2D-01,  6.0D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.849000   6 C  s                35     -1.092291   7 H  s         
-    37     -1.091690   8 H  s                 6     -0.818923   1 C  s         
-    45     -0.819989  10 C  s                24      0.718727   5 H  s         
-    52      0.719077  12 H  s                16     -0.383829   2 C  px        
-    31      0.297622   6 C  px               46     -0.253988  10 C  px        
+    30      1.848941   6 C  s                35     -1.092101   7 H  s         
+    37     -1.091755   8 H  s                 6     -0.819354   1 C  s         
+    45     -0.819603  10 C  s                24      0.718909   5 H  s         
+    52      0.719110  12 H  s                16     -0.383842   2 C  px        
+    31      0.297640   6 C  px               46     -0.254127  10 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 1.976014D-01
-              MO Center= -8.2D-01,  2.9D-01, -4.3D-01, r^2= 4.2D+00
+ Vector   23  Occ=0.000000D+00  E= 1.976097D-01
+              MO Center= -8.2D-01,  2.9D-01, -4.4D-01, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.941109   3 H  s                22     -0.936886   4 H  s         
-    39      0.934755   9 H  s                50     -0.937658  11 H  s         
-     9      0.822896   1 C  pz               48      0.814047  10 C  pz        
-    47      0.508358  10 C  py                8      0.504940   1 C  py        
-    18     -0.483312   2 C  pz               17     -0.289873   2 C  py        
+    20      0.939847   3 H  s                22     -0.935589   4 H  s         
+    39      0.936098   9 H  s                50     -0.938915  11 H  s         
+     9      0.821884   1 C  pz               48      0.815091  10 C  pz        
+    47      0.508960  10 C  py                8      0.504332   1 C  py        
+    18     -0.483309   2 C  pz               17     -0.289853   2 C  py        
 
- Vector   24  Occ=0.000000D+00  E= 2.036129D-01
-              MO Center= -9.1D-01,  3.4D-01, -4.9D-01, r^2= 4.3D+00
+ Vector   24  Occ=0.000000D+00  E= 2.036228D-01
+              MO Center= -9.2D-01,  3.3D-01, -4.8D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.994225   3 H  s                50      0.996525  11 H  s         
-    22     -0.986584   4 H  s                39     -0.990209   9 H  s         
-     9      0.788163   1 C  pz               48     -0.785513  10 C  pz        
-    47     -0.491696  10 C  py                8      0.485569   1 C  py        
-     5      0.204887   1 C  pz               44     -0.203299  10 C  pz        
+    20      0.995506   3 H  s                50      0.995235  11 H  s         
+    22     -0.987774   4 H  s                39     -0.989047   9 H  s         
+     9      0.789250   1 C  pz               48     -0.784453  10 C  pz        
+    47     -0.491020  10 C  py                8      0.486238   1 C  py        
+     5      0.205186   1 C  pz               44     -0.202996  10 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.354582D-01
+ Vector   25  Occ=0.000000D+00  E= 2.354573D-01
               MO Center=  2.4D-01, -2.1D-01,  1.3D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.051844   5 H  s                52     -1.052217  12 H  s         
-    46      0.870868  10 C  px               35     -0.748788   7 H  s         
-    37      0.749005   8 H  s                 8      0.567166   1 C  py        
-     7     -0.552584   1 C  px               22     -0.496233   4 H  s         
-    39      0.497504   9 H  s                32     -0.489015   6 C  py        
+    24      1.052000   5 H  s                52     -1.052033  12 H  s         
+    46      0.870776  10 C  px               35     -0.748835   7 H  s         
+    37      0.748851   8 H  s                 8      0.567330   1 C  py        
+     7     -0.552551   1 C  px               22     -0.496362   4 H  s         
+    39      0.497565   9 H  s                20     -0.486633   3 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.484706D-01
-              MO Center= -2.2D-01,  7.6D-03, -1.2D-01, r^2= 3.5D+00
+ Vector   26  Occ=0.000000D+00  E= 2.484735D-01
+              MO Center= -2.2D-01,  7.7D-03, -1.2D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.837115   2 C  s                 6     -1.078614   1 C  s         
-    45     -1.078541  10 C  s                47      0.932509  10 C  py        
-     7     -0.887189   1 C  px               30     -0.702395   6 C  s         
-     8     -0.615163   1 C  py               16     -0.580635   2 C  px        
-    48     -0.531479  10 C  pz               18     -0.306621   2 C  pz        
+    15      2.837189   2 C  s                 6     -1.078599   1 C  s         
+    45     -1.078591  10 C  s                47      0.932560  10 C  py        
+     7     -0.887157   1 C  px               30     -0.702394   6 C  s         
+     8     -0.615086   1 C  py               16     -0.580512   2 C  px        
+    48     -0.531476  10 C  pz               18     -0.306649   2 C  pz        
 
- Vector   27  Occ=0.000000D+00  E= 3.447368D-01
-              MO Center=  2.6D-01, -2.1D-01,  1.4D-01, r^2= 4.8D+00
+ Vector   27  Occ=0.000000D+00  E= 3.447348D-01
+              MO Center=  2.6D-01, -2.2D-01,  1.4D-01, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.805066   2 C  py                7      1.298956   1 C  px        
-    16      1.269539   2 C  px               32     -1.137289   6 C  py        
-     6      1.121679   1 C  s                45     -1.121864  10 C  s         
-    35     -1.105562   7 H  s                37      1.105602   8 H  s         
-    47      1.096628  10 C  py               18     -0.807055   2 C  pz        
+    17      1.805045   2 C  py                7      1.299038   1 C  px        
+    16      1.269575   2 C  px               32     -1.137235   6 C  py        
+     6      1.121740   1 C  s                45     -1.121784  10 C  s         
+    35     -1.105535   7 H  s                37      1.105532   8 H  s         
+    47      1.096566  10 C  py               18     -0.807034   2 C  pz        
 
- Vector   28  Occ=0.000000D+00  E= 4.363988D-01
+ Vector   28  Occ=0.000000D+00  E= 4.363908D-01
               MO Center=  1.0D+00, -5.8D-01,  5.5D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.849011   6 C  s                16     -2.507943   2 C  px        
-    31     -2.354519   6 C  px               15     -2.338676   2 C  s         
-    18     -1.324291   2 C  pz               33     -1.243332   6 C  pz        
-    17      1.171912   2 C  py               32      1.100137   6 C  py        
-     8     -0.824112   1 C  py               46      0.809387  10 C  px        
+    30      2.848960   6 C  s                16     -2.507929   2 C  px        
+    31     -2.354489   6 C  px               15     -2.338580   2 C  s         
+    18     -1.324273   2 C  pz               33     -1.243324   6 C  pz        
+    17      1.171893   2 C  py               32      1.100131   6 C  py        
+     8     -0.824132   1 C  py               46      0.809380  10 C  px        
 
- Vector   29  Occ=0.000000D+00  E= 6.483975D-01
+ Vector   29  Occ=0.000000D+00  E= 6.484031D-01
               MO Center= -3.7D-01,  7.7D-02, -1.9D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    46     -0.635048  10 C  px                8      0.579594   1 C  py        
-    42      0.472998  10 C  px                4     -0.453650   1 C  py        
-     9     -0.366941   1 C  pz               23      0.361277   5 H  s         
-    51      0.361242  12 H  s                27     -0.284426   6 C  px        
-     5      0.275053   1 C  pz               15     -0.266960   2 C  s         
+    46     -0.635062  10 C  px                8      0.579469   1 C  py        
+    42      0.473004  10 C  px                4     -0.453599   1 C  py        
+     9     -0.366872   1 C  pz               23      0.361271   5 H  s         
+    51      0.361273  12 H  s                27     -0.284481   6 C  px        
+     5      0.275032   1 C  pz               15     -0.266895   2 C  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.927503D-01
+              MO Center= -8.8D-05, -9.6D-02,  9.4D-04, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.877085   1 C  px               47      0.655471  10 C  py        
+    32     -0.605375   6 C  py                3     -0.549915   1 C  px        
+    48     -0.484900  10 C  pz               43     -0.434108  10 C  py        
+    31     -0.429689   6 C  px               17      0.393276   2 C  py        
+    46     -0.374203  10 C  px               34     -0.312100   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.018784D-01
+              MO Center=  3.6D-01, -2.6D-01,  1.9D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.521710   6 C  pz               48      0.500688  10 C  pz        
+     9      0.492615   1 C  pz               33      0.473959   6 C  pz        
+    14     -0.471145   2 C  pz               28     -0.325859   6 C  py        
+     8      0.302638   1 C  py               32      0.299920   6 C  py        
+    47      0.294597  10 C  py               13     -0.290922   2 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.101745D-01
+              MO Center= -1.2D-01, -4.0D-02, -6.2D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.895869   2 C  px               47     -0.847306  10 C  py        
+     7      0.796868   1 C  px               15     -0.722367   2 C  s         
+     3     -0.582198   1 C  px                8      0.565370   1 C  py        
+    43      0.542932  10 C  py               30     -0.520711   6 C  s         
+    18      0.472996   2 C  pz               48      0.472757  10 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.681724D-01
+              MO Center= -3.4D-01,  6.4D-02, -1.8D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.872186   1 C  pz               48     -0.872477  10 C  pz        
+     8      0.535634   1 C  py               47     -0.535894  10 C  py        
+     5     -0.509345   1 C  pz               44      0.509202  10 C  pz        
+    21     -0.322249   4 H  s                38     -0.321860   9 H  s         
+    19      0.319673   3 H  s                49      0.320077  11 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.129280D-01
+              MO Center=  7.2D-01, -4.3D-01,  3.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.823802   6 C  pz               29     -0.716752   6 C  pz        
+    32      0.507923   6 C  py               18     -0.493449   2 C  pz        
+    28     -0.441383   6 C  py               14      0.413328   2 C  pz        
+    17     -0.302390   2 C  py               13      0.254122   2 C  py        
+    19     -0.242597   3 H  s                21      0.242798   4 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.423188D-01
+              MO Center= -3.4D-02, -7.9D-02, -1.7D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.032775   2 C  py               47      0.785303  10 C  py        
+     7      0.756157   1 C  px               16      0.723595   2 C  px        
+    13     -0.601376   2 C  py                8      0.504983   1 C  py        
+    18     -0.456445   2 C  pz               48     -0.451357  10 C  pz        
+    12     -0.421259   2 C  px               23      0.396995   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.485978D-01
+              MO Center=  1.3D+00, -7.1D-01,  6.9D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.652348   6 C  px               34     -0.649354   7 H  s         
+    36     -0.649331   8 H  s                30      0.532647   6 C  s         
+    27     -0.465494   6 C  px               12     -0.379959   2 C  px        
+    33      0.344072   6 C  pz                7      0.331185   1 C  px        
+    32     -0.304999   6 C  py               46      0.298306  10 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 9.012825D-01
+              MO Center= -1.0D-01, -4.7D-02, -5.4D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.792317   2 C  px               30     -1.466143   6 C  s         
+    46     -1.175326  10 C  px               18      0.942990   2 C  pz        
+     8      0.835496   1 C  py               17     -0.839015   2 C  py        
+     6      0.795378   1 C  s                45      0.795381  10 C  s         
+     9     -0.649094   1 C  pz               24      0.606232   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.301862D-01
+              MO Center= -1.3D-01, -3.6D-02, -6.6D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.234759   1 C  pz               18     -1.232656   2 C  pz        
+    48      1.228516  10 C  pz               47      0.760004  10 C  py        
+     8      0.753174   1 C  py               17     -0.743917   2 C  py        
+    14      0.556627   2 C  pz               20      0.549871   3 H  s         
+    22     -0.549678   4 H  s                39      0.550864   9 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.717110D-01
+              MO Center= -5.6D-01,  1.7D-01, -2.9D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.963085   2 C  px               30     -0.770660   6 C  s         
+    46     -0.513154  10 C  px               18      0.508640   2 C  pz        
+    19      0.490094   3 H  s                21      0.490268   4 H  s         
+    38      0.490217   9 H  s                49      0.490072  11 H  s         
+    17     -0.450079   2 C  py                8      0.446092   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.940710D-01
+              MO Center=  1.0D-01, -1.4D-01,  5.5D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.320550  10 C  px               17     -1.055204   2 C  py        
+     8      0.924052   1 C  py               24      0.773085   5 H  s         
+    52     -0.773112  12 H  s                16     -0.736697   2 C  px        
+     9     -0.726859   1 C  pz                6     -0.703503   1 C  s         
+    45      0.703415  10 C  s                35      0.695264   7 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043948D+00
+              MO Center= -7.2D-01,  2.4D-01, -3.8D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.663765   2 C  pz               20      0.657703   3 H  s         
+    50     -0.657957  11 H  s                22     -0.636532   4 H  s         
+    39      0.635906   9 H  s                19     -0.566723   3 H  s         
+    21      0.564244   4 H  s                49      0.566788  11 H  s         
+    38     -0.563962   9 H  s                17      0.387188   2 C  py        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053021D+00
+              MO Center=  9.5D-01, -5.4D-01,  5.0D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.445807   6 C  py               35      1.313847   7 H  s         
+    37     -1.313869   8 H  s                31      1.008531   6 C  px        
+    46     -0.758041  10 C  px               28     -0.719332   6 C  py        
+    33     -0.630491   6 C  pz                8     -0.531352   1 C  py        
+    27     -0.503675   6 C  px               24     -0.493681   5 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.076833D+00
+              MO Center= -1.0D+00,  3.7D-01, -5.2D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.960201   3 H  s                22     -0.960322   4 H  s         
+    39     -0.959006   9 H  s                50      0.961825  11 H  s         
+     9      0.586217   1 C  pz               21      0.586975   4 H  s         
+    19     -0.582699   3 H  s                38      0.584996   9 H  s         
+    49     -0.584918  11 H  s                48     -0.578987  10 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.085552D+00
+              MO Center= -7.0D-02, -6.4D-02, -3.8D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.763759   5 H  s                51     -0.763761  12 H  s         
+    24     -0.572563   5 H  s                52      0.572558  12 H  s         
+    32     -0.567100   6 C  py               17     -0.523286   2 C  py        
+    46      0.438384  10 C  px               31     -0.398023   6 C  px        
+    16     -0.368968   2 C  px                7     -0.361064   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110003D+00
+              MO Center=  3.0D-01, -2.4D-01,  1.6D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.942702   5 H  s                52      0.942683  12 H  s         
+    23     -0.764194   5 H  s                51     -0.764173  12 H  s         
+    31      0.638171   6 C  px               35     -0.622675   7 H  s         
+    37     -0.622681   8 H  s                30      0.406539   6 C  s         
+    27     -0.401043   6 C  px               33      0.337016   6 C  pz        
+
+ Vector   46  Occ=0.000000D+00  E= 1.143159D+00
+              MO Center= -6.6D-01,  2.1D-01, -3.5D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.822232   5 H  s                52     -0.822279  12 H  s         
+     8      0.803783   1 C  py               47      0.723523  10 C  py        
+    46      0.618146  10 C  px                6     -0.541399   1 C  s         
+    45      0.541427  10 C  s                19     -0.481562   3 H  s         
+    49      0.480841  11 H  s                21     -0.477465   4 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167231D+00
+              MO Center=  2.7D-01, -2.2D-01,  1.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.714737   2 C  px               30     -1.651548   6 C  s         
+    18      1.433436   2 C  pz               31      1.382795   6 C  px        
+    17     -1.268541   2 C  py               33      0.730263   6 C  pz        
+    35     -0.731812   7 H  s                37     -0.731806   8 H  s         
+    15      0.721891   2 C  s                 6      0.667142   1 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.423013D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.6D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.277968   6 C  s                26     -1.249055   6 C  s         
+    11     -0.929903   2 C  s                15      0.902911   2 C  s         
+    16     -0.764318   2 C  px               35     -0.608778   7 H  s         
+    37     -0.608785   8 H  s                 2     -0.542062   1 C  s         
+    41     -0.542051  10 C  s                 6      0.515943   1 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.516264D+00
+              MO Center=  6.6D-01, -4.0D-01,  3.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.096766   2 C  py               16      2.176512   2 C  px        
+    32     -2.159520   6 C  py               31     -1.517741   6 C  px        
+     6      1.379570   1 C  s                18     -1.381536   2 C  pz        
+    45     -1.379580  10 C  s                33      0.963325   6 C  pz        
+     7      0.863774   1 C  px               35     -0.731869   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.743795D+00
+              MO Center=  4.4D-01, -3.0D-01,  2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.751884   6 C  s                 6     -1.887584   1 C  s         
+    45     -1.887498  10 C  s                15     -1.828897   2 C  s         
+    16     -1.631618   2 C  px               26     -1.315985   6 C  s         
+    31     -0.974551   6 C  px                2      0.937535   1 C  s         
+    41      0.937514  10 C  s                18     -0.861536   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.912797D+00
+              MO Center=  3.4D-02, -1.1D-01,  1.9D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.924842   2 C  s                 6     -2.694728   1 C  s         
+    45     -2.694552  10 C  s                30     -2.158578   6 C  s         
+    11     -1.618856   2 C  s                 2      0.962748   1 C  s         
+    41      0.962682  10 C  s                 7     -0.611295   1 C  px        
+    31      0.569858   6 C  px               24      0.497116   5 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.030868D+00
+              MO Center= -5.0D-01,  1.4D-01, -2.6D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.052536   1 C  s                45     -4.052688  10 C  s         
+    17      2.246886   2 C  py               16      1.580290   2 C  px        
+     2     -1.489526   1 C  s                41      1.489589  10 C  s         
+    18     -1.004476   2 C  pz               32     -0.857907   6 C  py        
+     7      0.751190   1 C  px               47      0.721236  10 C  py        
 
 
  center of mass
@@ -2789,19 +4392,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.161090     -2.279777     -2.279777      4.398464
-     1   0 1 0      0.075410      3.944960      3.944960     -7.814510
-     1   0 0 1     -0.085003     -1.221703     -1.221703      2.358403
+     1   1 0 0     -0.161355     -2.279909     -2.279909      4.398464
+     1   0 1 0      0.075422      3.944966      3.944966     -7.814510
+     1   0 0 1     -0.085135     -1.221769     -1.221769      2.358403
 
-     2   2 0 0    -19.133787    -70.284702    -70.284702    121.435617
-     2   1 1 0      0.341756     -7.735255     -7.735255     15.812267
-     2   1 0 1      0.230007     -8.014293     -8.014293     16.258593
-     2   0 2 0    -19.453518    -60.751220    -60.751220    102.048922
-     2   0 1 1     -0.813918     25.257145     25.257145    -51.328208
-     2   0 0 2    -20.328646    -33.384185    -33.384185     46.439725
+     2   2 0 0    -19.134037    -70.284827    -70.284827    121.435617
+     2   1 1 0      0.341738     -7.735264     -7.735264     15.812267
+     2   1 0 1      0.230021     -8.014286     -8.014286     16.258593
+     2   0 2 0    -19.453620    -60.751271    -60.751271    102.048922
+     2   0 1 1     -0.813882     25.257163     25.257163    -51.328208
+     2   0 0 2    -20.328604    -33.384164    -33.384164     46.439725
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -2822,763 +4486,43 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.226707  -1.608650   0.346475    0.000004  -0.000044   0.000041
-   2 C       0.337407  -0.337660   0.179230   -0.000023   0.000005  -0.000008
-   3 H      -2.943952  -2.047265  -1.551153   -0.000011   0.000039   0.000005
-   4 H      -3.604257  -0.345322   1.248940    0.000005   0.000003  -0.000009
-   5 H      -2.129781  -3.363015   1.435774   -0.000000  -0.000001  -0.000017
-   6 C       2.398429  -1.300681   1.267579    0.000006  -0.000002   0.000008
-   7 H       2.336062  -3.053987   2.331375   -0.000010  -0.000010   0.000003
-   8 H       4.222276  -0.370436   1.133953    0.000009   0.000015  -0.000005
-   9 H      -0.229424   1.776195  -3.269169   -0.000009  -0.000001   0.000011
-  10 C       0.387524   2.108087  -1.315387    0.000058   0.000006  -0.000016
-  11 H      -0.916384   3.492716  -0.484430   -0.000023  -0.000018  -0.000020
-  12 H       2.284009   2.930033  -1.354268   -0.000006   0.000008   0.000008
+   1 C      -2.226707  -1.608650   0.346475    0.000010  -0.000046   0.000046
+   2 C       0.337407  -0.337660   0.179230   -0.000011   0.000004  -0.000004
+   3 H      -2.943952  -2.047265  -1.551153   -0.000014   0.000038  -0.000000
+   4 H      -3.604257  -0.345322   1.248940    0.000002   0.000005  -0.000008
+   5 H      -2.129781  -3.363015   1.435774   -0.000002  -0.000001  -0.000018
+   6 C       2.398429  -1.300681   1.267579    0.000005   0.000001   0.000006
+   7 H       2.336062  -3.053987   2.331375   -0.000011  -0.000008   0.000002
+   8 H       4.222276  -0.370436   1.133953    0.000002   0.000012  -0.000005
+   9 H      -0.229424   1.776195  -3.269169   -0.000012  -0.000001   0.000005
+  10 C       0.387524   2.108087  -1.315387    0.000067   0.000008  -0.000011
+  11 H      -0.916384   3.492716  -0.484430   -0.000026  -0.000017  -0.000020
+  12 H       2.284009   2.930033  -1.354268   -0.000013   0.000005   0.000007
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     5
- neb: final energy  -156.37324274043999     
- i,c1(i)=                    1  -2.4571746741435248     
- i,c1(i)=                    2  -1.1995057438455035     
- i,c1(i)=                    3  0.22092952651213982     
- i,c1(i)=                    1  -2.4571746741435248     
- i,c1(i)=                    2  -1.1995057438455035     
- i,c1(i)=                    1  -2.4571746741435248     
- i,c1(i)=                    2  -1.1995057438455035     
- i,c1(i)=                    3  0.22092952651213982     
- i,c1(i)=                    4   9.7778686343391250E-003
- i,c1(i)=                    5  0.24442352833005818     
- i,c1(i)=                    6   3.5941625723616213E-003
- i,c1(i)=                    7  -2.7493578137102226     
- i,c1(i)=                    8  -2.3915484879211468     
- i,c1(i)=                    3  0.22092952651213982     
- i,c1(i)=                    4   9.7778686343391250E-003
- i,c1(i)=                    5  0.24442352833005818     
- i,c1(i)=                    6   3.5941625723616213E-003
- i,c1(i)=                    7  -2.7493578137102226     
- i,c1(i)=                    4   9.7778686343391250E-003
- i,c1(i)=                    5  0.24442352833005818     
- i,c1(i)=                    6   3.5941625723616213E-003
- i,c1(i)=                    7  -2.7493578137102226     
- i,c1(i)=                    9  -1.4528831358317500     
- i,c1(i)=                   10  -4.0683022719599737     
- i,c1(i)=                   11   8.2634883482159943E-002
- i,c1(i)=                    8  -2.3915484879211468     
- i,c1(i)=                    9  -1.4528831358317500     
- i,c1(i)=                    8  -2.3915484879211468     
- i,c1(i)=                    9  -1.4528831358317500     
- i,c1(i)=                   10  -4.0683022719599737     
- i,c1(i)=                   11   8.2634883482159943E-002
- i,c1(i)=                   12  0.40572654903125382     
- i,c1(i)=                   13  -2.4189131274911073     
- i,c1(i)=                   14  -2.4556795329805294     
- i,c1(i)=                   15   1.8727499546433930     
- i,c1(i)=                   16   2.3538121451357235     
- i,c1(i)=                   17  -1.3849105022425447     
- i,c1(i)=                   18 -0.25869362523855993     
- i,c1(i)=                   10  -4.0683022719599737     
- i,c1(i)=                   11   8.2634883482159943E-002
- i,c1(i)=                   12  0.40572654903125382     
- i,c1(i)=                   13  -2.4189131274911073     
- i,c1(i)=                   14  -2.4556795329805294     
- i,c1(i)=                   15   1.8727499546433930     
- i,c1(i)=                   16   2.3538121451357235     
- i,c1(i)=                   12  0.40572654903125382     
- i,c1(i)=                   13  -2.4189131274911073     
- i,c1(i)=                   14  -2.4556795329805294     
- i,c1(i)=                   15   1.8727499546433930     
- i,c1(i)=                   16   2.3538121451357235     
- i,c1(i)=                   19   2.5474569214251486     
- i,c1(i)=                   20  -2.6454657533629131     
- i,c1(i)=                   21   1.3788259424261762     
- i,c1(i)=                   22   4.0624703342569939     
- i,c1(i)=                   17  -1.3849105022425447     
- i,c1(i)=                   18 -0.25869362523855993     
- i,c1(i)=                   19   2.5474569214251486     
- i,c1(i)=                   20  -2.6454657533629131     
- i,c1(i)=                   21   1.3788259424261762     
- i,c1(i)=                   17  -1.3849105022425447     
- i,c1(i)=                   18 -0.25869362523855993     
- i,c1(i)=                   19   2.5474569214251486     
- i,c1(i)=                   20  -2.6454657533629131     
- i,c1(i)=                   22   4.0624703342569939     
- i,c1(i)=                   23 -0.23067535484234258     
- i,c1(i)=                   21   1.3788259424261762     
- i,c1(i)=                   22   4.0624703342569939     
- i,c1(i)=                   23 -0.23067535484234258     
- i,c1(i)=                   24 -0.40700071921955000     
- i,c1(i)=                   25   2.2176784392060469     
- i,c1(i)=                   26  -2.5846082050445074     
- i,c1(i)=                   27  -1.9469347801422354     
- i,c1(i)=                   28  0.11054425664666735     
- i,c1(i)=                   29   2.7639901244381249     
- i,c1(i)=                   30   4.0386182707019963E-002
- i,c1(i)=                   31  -1.5824198526257465     
- i,c1(i)=                   32   3.9075799162213798     
- i,c1(i)=                   33  0.22929124275818830     
- i,c1(i)=                   34   1.8896297932596318     
- i,c1(i)=                   24 -0.40700071921955000     
- i,c1(i)=                   25   2.2176784392060469     
- i,c1(i)=                   26  -2.5846082050445074     
- i,c1(i)=                   27  -1.9469347801422354     
- i,c1(i)=                   28  0.11054425664666735     
- i,c1(i)=                   29   2.7639901244381249     
- i,c1(i)=                   30   4.0386182707019963E-002
- i,c1(i)=                   31  -1.5824198526257465     
- i,c1(i)=                   32   3.9075799162213798     
- i,c1(i)=                   23 -0.23067535484234258     
- i,c1(i)=                   24 -0.40700071921955000     
- i,c1(i)=                   25   2.2176784392060469     
- i,c1(i)=                   26  -2.5846082050445074     
- i,c1(i)=                   27  -1.9469347801422354     
- i,c1(i)=                   28  0.11054425664666735     
- i,c1(i)=                   29   2.7639901244381249     
- i,c1(i)=                   30   4.0386182707019963E-002
- i,c1(i)=                   31  -1.5824198526257465     
- i,c1(i)=                   35   3.7737780943670907     
- i,c1(i)=                   36 -0.11707253298324499     
- i,c1(i)=                   37  -2.3995578638677979     
- i,c1(i)=                   33  0.22929124275818830     
- i,c1(i)=                   34   1.8896297932596318     
- i,c1(i)=                   35   3.7737780943670907     
- i,c1(i)=                   32   3.9075799162213798     
- i,c1(i)=                   33  0.22929124275818830     
- i,c1(i)=                   34   1.8896297932596318     
- i,c1(i)=                   38  -1.3017918382118887     
- i,c1(i)=                   39  0.25231601609058696     
- i,c1(i)=                   40   9.1685173451325680E-002
- i,c1(i)=                   41   9.8902730076376122E-002
- i,c1(i)=                   42   4.7503097539707981E-002
- i,c1(i)=                   36 -0.11707253298324499     
- i,c1(i)=                   37  -2.3995578638677979     
- i,c1(i)=                   38  -1.3017918382118887     
- i,c1(i)=                   39  0.25231601609058696     
- i,c1(i)=                   40   9.1685173451325680E-002
- i,c1(i)=                   35   3.7737780943670907     
- i,c1(i)=                   36 -0.11707253298324499     
- i,c1(i)=                   37  -2.3995578638677979     
- i,c1(i)=                   38  -1.3017918382118887     
- i,c1(i)=                   43  -2.7980064063787555     
- i,c1(i)=                   44  -2.3054777317600150     
- i,c1(i)=                   45  -1.4774506420551079     
- i,c1(i)=                   41   9.8902730076376122E-002
- i,c1(i)=                   42   4.7503097539707981E-002
- i,c1(i)=                   39  0.25231601609058696     
- i,c1(i)=                   40   9.1685173451325680E-002
- i,c1(i)=                   41   9.8902730076376122E-002
- i,c1(i)=                   46  -3.9522909598078835     
- i,c1(i)=                   47  -2.4354364389727337E-002
- i,c1(i)=                   48  0.61652983055387545     
- i,c1(i)=                   49  -2.3466300418611055     
- i,c1(i)=                   50  -2.6825134174616245     
- i,c1(i)=                   51   1.7635060573435464     
- i,c1(i)=                   43  -2.7980064063787555     
- i,c1(i)=                   44  -2.3054777317600150     
- i,c1(i)=                   45  -1.4774506420551079     
- i,c1(i)=                   46  -3.9522909598078835     
- i,c1(i)=                   47  -2.4354364389727337E-002
- i,c1(i)=                   48  0.61652983055387545     
- i,c1(i)=                   49  -2.3466300418611055     
- i,c1(i)=                   42   4.7503097539707981E-002
- i,c1(i)=                   43  -2.7980064063787555     
- i,c1(i)=                   44  -2.3054777317600150     
- i,c1(i)=                   45  -1.4774506420551079     
- i,c1(i)=                   46  -3.9522909598078835     
- i,c1(i)=                   47  -2.4354364389727337E-002
- i,c1(i)=                   52   2.3649663502550911     
- i,c1(i)=                   53  -1.3638532404850876     
- i,c1(i)=                   54  0.12287451319423612     
- i,c1(i)=                   55   2.4946082655796911     
- i,c1(i)=                   50  -2.6825134174616245     
- i,c1(i)=                   51   1.7635060573435464     
- i,c1(i)=                   52   2.3649663502550911     
- i,c1(i)=                   53  -1.3638532404850876     
- i,c1(i)=                   48  0.61652983055387545     
- i,c1(i)=                   49  -2.3466300418611055     
- i,c1(i)=                   50  -2.6825134174616245     
- i,c1(i)=                   56  -2.7475960578099716     
- i,c1(i)=                   57   1.6169630835812356     
- i,c1(i)=                   58   4.1024218021235495     
- i,c1(i)=                   59 -0.26561557983682160     
- i,c1(i)=                   54  0.12287451319423612     
- i,c1(i)=                   55   2.4946082655796911     
- i,c1(i)=                   56  -2.7475960578099716     
- i,c1(i)=                   57   1.6169630835812356     
- i,c1(i)=                   51   1.7635060573435464     
- i,c1(i)=                   52   2.3649663502550911     
- i,c1(i)=                   53  -1.3638532404850876     
- i,c1(i)=                   54  0.12287451319423612     
- i,c1(i)=                   60  -2.1762231549435213E-002
- i,c1(i)=                   61   1.6059028962985846     
- i,c1(i)=                   62  -1.4944075264848578     
- i,c1(i)=                   63  -2.2774932650901851     
- i,c1(i)=                   58   4.1024218021235495     
- i,c1(i)=                   59 -0.26561557983682160     
- i,c1(i)=                   60  -2.1762231549435213E-002
- i,c1(i)=                   61   1.6059028962985846     
- i,c1(i)=                   55   2.4946082655796911     
- i,c1(i)=                   56  -2.7475960578099716     
- i,c1(i)=                   57   1.6169630835812356     
- i,c1(i)=                   58   4.1024218021235495     
- i,c1(i)=                   64  0.17978913894785731     
- i,c1(i)=                   65   2.6000142480483461     
- i,c1(i)=                   66 -0.29855722579230293     
- i,c1(i)=                   62  -1.4944075264848578     
- i,c1(i)=                   63  -2.2774932650901851     
- i,c1(i)=                   59 -0.26561557983682160     
- i,c1(i)=                   60  -2.1762231549435213E-002
- i,c1(i)=                   61   1.6059028962985846     
- i,c1(i)=                   62  -1.4944075264848578     
- i,c1(i)=                   63  -2.2774932650901851     
- i,c1(i)=                   67  -1.4159108538910372     
- i,c1(i)=                   68   3.8038638438281196     
- i,c1(i)=                   69   5.0860965871448463E-002
- i,c1(i)=                   70   1.9882245177844546     
- i,c1(i)=                   64  0.17978913894785731     
- i,c1(i)=                   65   2.6000142480483461     
- i,c1(i)=                   66 -0.29855722579230293     
- i,c1(i)=                   67  -1.4159108538910372     
- i,c1(i)=                   68   3.8038638438281196     
- i,c1(i)=                   71   3.5628419010864789     
- i,c1(i)=                   72 -0.42637143245241338     
- i,c1(i)=                   69   5.0860965871448463E-002
- i,c1(i)=                   70   1.9882245177844546     
- i,c1(i)=                   64  0.17978913894785731     
- i,c1(i)=                   65   2.6000142480483461     
- i,c1(i)=                   66 -0.29855722579230293     
- i,c1(i)=                   73  -2.3419410535920711     
- i,c1(i)=                   74  -1.4040779325782740     
- i,c1(i)=                   75  0.28370250566903416     
- i,c1(i)=                   76  0.17359247826831223     
- i,c1(i)=                   77  -4.6618068177305946E-002
- i,c1(i)=                   78   9.1412032507054347E-002
- i,c1(i)=                   79  -2.8466549990472885     
- i,c1(i)=                   71   3.5628419010864789     
- i,c1(i)=                   72 -0.42637143245241338     
- i,c1(i)=                   73  -2.3419410535920711     
- i,c1(i)=                   74  -1.4040779325782740     
- i,c1(i)=                   75  0.28370250566903416     
- i,c1(i)=                   76  0.17359247826831223     
- i,c1(i)=                   67  -1.4159108538910372     
- i,c1(i)=                   68   3.8038638438281196     
- i,c1(i)=                   69   5.0860965871448463E-002
- i,c1(i)=                   70   1.9882245177844546     
- i,c1(i)=                   71   3.5628419010864789     
- i,c1(i)=                   72 -0.42637143245241338     
- i,c1(i)=                   80  -2.2194069755988837     
- i,c1(i)=                   81  -1.5020181482784660     
- i,c1(i)=                   77  -4.6618068177305946E-002
- i,c1(i)=                   78   9.1412032507054347E-002
- i,c1(i)=                   79  -2.8466549990472885     
- i,c1(i)=                   73  -2.3419410535920711     
- i,c1(i)=                   74  -1.4040779325782740     
- i,c1(i)=                   75  0.28370250566903416     
- i,c1(i)=                   82  -3.8362796476557928     
- i,c1(i)=                   83 -0.13134361226161462     
- i,c1(i)=                   84  0.82733311207649707     
- i,c1(i)=                   85  -2.2743469562311036     
- i,c1(i)=                   86  -2.9093473019427201     
- i,c1(i)=                   87   1.6542621600436997     
- i,c1(i)=                   80  -2.2194069755988837     
- i,c1(i)=                   81  -1.5020181482784660     
- i,c1(i)=                   82  -3.8362796476557928     
- i,c1(i)=                   83 -0.13134361226161462     
- i,c1(i)=                   84  0.82733311207649707     
- i,c1(i)=                   76  0.17359247826831223     
- i,c1(i)=                   77  -4.6618068177305946E-002
- i,c1(i)=                   78   9.1412032507054347E-002
- i,c1(i)=                   79  -2.8466549990472885     
- i,c1(i)=                   88   2.3761205553744587     
- i,c1(i)=                   89  -1.3427959787276302     
- i,c1(i)=                   85  -2.2743469562311036     
- i,c1(i)=                   86  -2.9093473019427201     
- i,c1(i)=                   87   1.6542621600436997     
- i,c1(i)=                   80  -2.2194069755988837     
- i,c1(i)=                   81  -1.5020181482784660     
- i,c1(i)=                   82  -3.8362796476557928     
- i,c1(i)=                   90  0.50444265162703217     
- i,c1(i)=                   91   2.4417596097342340     
- i,c1(i)=                   92  -2.8497263622570301     
- i,c1(i)=                   93   1.8551002247362951     
- i,c1(i)=                   94   4.1423732699901059     
- i,c1(i)=                   88   2.3761205553744587     
- i,c1(i)=                   89  -1.3427959787276302     
- i,c1(i)=                   90  0.50444265162703217     
- i,c1(i)=                   91   2.4417596097342340     
- i,c1(i)=                   92  -2.8497263622570301     
- i,c1(i)=                   83 -0.13134361226161462     
- i,c1(i)=                   84  0.82733311207649707     
- i,c1(i)=                   85  -2.2743469562311036     
- i,c1(i)=                   86  -2.9093473019427201     
- i,c1(i)=                   95 -0.30055580483130068     
- i,c1(i)=                   96  0.36347625612067958     
- i,c1(i)=                   97  0.99412735339112235     
- i,c1(i)=                   98 -0.40420684792520789     
- i,c1(i)=                   99  -2.6080517500381353     
- i,c1(i)=                   93   1.8551002247362951     
- i,c1(i)=                   94   4.1423732699901059     
- i,c1(i)=                   95 -0.30055580483130068     
- i,c1(i)=                   96  0.36347625612067958     
- i,c1(i)=                   97  0.99412735339112235     
- i,c1(i)=                   87   1.6542621600436997     
- i,c1(i)=                   88   2.3761205553744587     
- i,c1(i)=                   89  -1.3427959787276302     
- i,c1(i)=                   90  0.50444265162703217     
- i,c1(i)=                   91   2.4417596097342340     
- i,c1(i)=                  100  0.24903402124904728     
- i,c1(i)=                  101   2.4360383716585670     
- i,c1(i)=                  102 -0.63750063429162585     
- i,c1(i)=                   98 -0.40420684792520789     
- i,c1(i)=                   99  -2.6080517500381353     
- i,c1(i)=                  100  0.24903402124904728     
- i,c1(i)=                   92  -2.8497263622570301     
- i,c1(i)=                   93   1.8551002247362951     
- i,c1(i)=                   94   4.1423732699901059     
- i,c1(i)=                  103  -1.2494018551563280     
- i,c1(i)=                  104   3.7001477714348594     
- i,c1(i)=                  105 -0.12756931101529137     
- i,c1(i)=                  106   2.0868192423092777     
- i,c1(i)=                  107   3.3519057078058676     
- i,c1(i)=                  101   2.4360383716585670     
- i,c1(i)=                  102 -0.63750063429162585     
- i,c1(i)=                  103  -1.2494018551563280     
- i,c1(i)=                  104   3.7001477714348594     
- i,c1(i)=                  105 -0.12756931101529137     
- i,c1(i)=                   95 -0.30055580483130068     
- i,c1(i)=                   96  0.36347625612067958     
- i,c1(i)=                   97  0.99412735339112235     
- i,c1(i)=                   98 -0.40420684792520789     
- i,c1(i)=                  108 -0.73567033192158182     
- i,c1(i)=                  109  -2.2843242433163442     
- i,c1(i)=                  110  -1.5063640269446592     
- i,c1(i)=                  106   2.0868192423092777     
- i,c1(i)=                  107   3.3519057078058676     
- i,c1(i)=                   99  -2.6080517500381353     
- i,c1(i)=                  100  0.24903402124904728     
- i,c1(i)=                  101   2.4360383716585670     
- i,c1(i)=                  111  0.31508899524748135     
- i,c1(i)=                  112  0.25549978308529880     
- i,c1(i)=                  113 -0.19213886643098801     
- i,c1(i)=                  114  0.13532096747440070     
- i,c1(i)=                  115  -2.8953035917158214     
- i,c1(i)=                  108 -0.73567033192158182     
- i,c1(i)=                  109  -2.2843242433163442     
- i,c1(i)=                  110  -1.5063640269446592     
- i,c1(i)=                  111  0.31508899524748135     
- i,c1(i)=                  112  0.25549978308529880     
- i,c1(i)=                  102 -0.63750063429162585     
- i,c1(i)=                  103  -1.2494018551563280     
- i,c1(i)=                  104   3.7001477714348594     
- i,c1(i)=                  105 -0.12756931101529137     
- i,c1(i)=                  116  -2.1333362194377519     
- i,c1(i)=                  117  -1.5265856545018242     
- i,c1(i)=                  113 -0.19213886643098801     
- i,c1(i)=                  114  0.13532096747440070     
- i,c1(i)=                  115  -2.8953035917158214     
- i,c1(i)=                  106   2.0868192423092777     
- i,c1(i)=                  107   3.3519057078058676     
- i,c1(i)=                  108 -0.73567033192158182     
- i,c1(i)=                  118  -3.7202683355037021     
- i,c1(i)=                  119 -0.23833286013350191     
- i,c1(i)=                  120   1.0381363935991188     
- i,c1(i)=                  121  -2.2020638706011013     
- i,c1(i)=                  122  -3.1361811864238156     
- i,c1(i)=                  123   1.5450182627438531     
- i,c1(i)=                  124   2.3872747604938267     
- i,c1(i)=                  116  -2.1333362194377519     
- i,c1(i)=                  117  -1.5265856545018242     
- i,c1(i)=                  118  -3.7202683355037021     
- i,c1(i)=                  119 -0.23833286013350191     
- i,c1(i)=                  120   1.0381363935991188     
- i,c1(i)=                  121  -2.2020638706011013     
- i,c1(i)=                  109  -2.2843242433163442     
- i,c1(i)=                  110  -1.5063640269446592     
- i,c1(i)=                  111  0.31508899524748135     
- i,c1(i)=                  112  0.25549978308529880     
- i,c1(i)=                  113 -0.19213886643098801     
- i,c1(i)=                  114  0.13532096747440070     
- i,c1(i)=                  125  -1.3217387169701729     
- i,c1(i)=                  126  0.88601079005982819     
- i,c1(i)=                  127   2.3889109538887769     
- i,c1(i)=                  128  -2.9518566667040886     
- i,c1(i)=                  122  -3.1361811864238156     
- i,c1(i)=                  123   1.5450182627438531     
- i,c1(i)=                  124   2.3872747604938267     
- i,c1(i)=                  125  -1.3217387169701729     
- i,c1(i)=                  126  0.88601079005982819     
- i,c1(i)=                  115  -2.8953035917158214     
- i,c1(i)=                  116  -2.1333362194377519     
- i,c1(i)=                  117  -1.5265856545018242     
- i,c1(i)=                  118  -3.7202683355037021     
- i,c1(i)=                  129   2.0932373658913548     
- i,c1(i)=                  130   4.1823247378566624     
- i,c1(i)=                  131 -0.33549602982577975     
- i,c1(i)=                  132  0.74871474379079439     
- i,c1(i)=                  127   2.3889109538887769     
- i,c1(i)=                  128  -2.9518566667040886     
- i,c1(i)=                  129   2.0932373658913548     
- i,c1(i)=                  130   4.1823247378566624     
- i,c1(i)=                  133  0.38235181048366013     
- i,c1(i)=                  119 -0.23833286013350191     
- i,c1(i)=                  120   1.0381363935991188     
- i,c1(i)=                  121  -2.2020638706011013     
- i,c1(i)=                  122  -3.1361811864238156     
- i,c1(i)=                  123   1.5450182627438531     
- i,c1(i)=                  134  0.68599383063444186     
- i,c1(i)=                  135  -2.9386102349860850     
- i,c1(i)=                  136  0.31827890355023725     
- i,c1(i)=                  137   2.2720624952687878     
- i,c1(i)=                  131 -0.33549602982577975     
- i,c1(i)=                  124   2.3872747604938267     
- i,c1(i)=                  125  -1.3217387169701729     
- i,c1(i)=                  126  0.88601079005982819     
- i,c1(i)=                  127   2.3889109538887769     
- i,c1(i)=                  138 -0.97644404279094876     
- i,c1(i)=                  139  -1.0828928564216187     
- i,c1(i)=                  128  -2.9518566667040886     
- i,c1(i)=                  129   2.0932373658913548     
- i,c1(i)=                  130   4.1823247378566624     
- i,c1(i)=                  131 -0.33549602982577975     
- i,c1(i)=                  132  0.74871474379079439     
- i,c1(i)=                  133  0.38235181048366013     
- i,c1(i)=                  140   3.5964316990415988     
- i,c1(i)=                  141 -0.30599958790203119     
- i,c1(i)=                  142   2.1854139668341004     
- i,c1(i)=                  143   3.1409695145252563     
- i,c1(i)=                  144  -1.0449692313907502     
- i,c1(i)=                  145  -2.2267074330406174     
- i,c1(i)=                  146  -1.6086501213110445     
- i,c1(i)=                  134  0.68599383063444186     
- i,c1(i)=                  135  -2.9386102349860850     
- i,c1(i)=                  147  0.34647548482592849     
- i,c1(i)=                  136  0.31827890355023725     
- i,c1(i)=                  137   2.2720624952687878     
- i,c1(i)=                  138 -0.97644404279094876     
- i,c1(i)=                  139  -1.0828928564216187     
- i,c1(i)=                  140   3.5964316990415988     
- i,c1(i)=                  148  0.33740708790228535     
- i,c1(i)=                  149 -0.33765966468467007     
- i,c1(i)=                  141 -0.30599958790203119     
- i,c1(i)=                  142   2.1854139668341004     
- i,c1(i)=                  150  0.17922990244174708     
- i,c1(i)=                  151  -2.9439521843843539     
- i,c1(i)=                  152  -2.0472654632766201     
- i,c1(i)=                  153  -1.5511531607251823     
- i,c1(i)=                  143   3.1409695145252563     
- i,c1(i)=                  144  -1.0449692313907502     
- i,c1(i)=                  145  -2.2267074330406174     
- i,c1(i)=                  146  -1.6086501213110445     
- i,c1(i)=                  154  -3.6042570233516118     
- i,c1(i)=                  155 -0.34532210800538921     
- i,c1(i)=                  156   1.2489396751217403     
- i,c1(i)=                  157  -2.1297807849710995     
- i,c1(i)=                  158  -3.3630150709049111     
- i,c1(i)=                  159   1.4357743654440067     
- i,c1(i)=                  147  0.34647548482592849     
- i,c1(i)=                  148  0.33740708790228535     
- i,c1(i)=                  149 -0.33765966468467007     
- i,c1(i)=                  150  0.17922990244174708     
- i,c1(i)=                  151  -2.9439521843843539     
- i,c1(i)=                  132  0.74871474379079439     
- i,c1(i)=                  133  0.38235181048366013     
- i,c1(i)=                  160   2.3984289656131943     
- i,c1(i)=                  161  -1.3006814552127157     
- i,c1(i)=                  162   1.2675789284926242     
- i,c1(i)=                  163   2.3360622980433199     
- i,c1(i)=                  164  -3.0539869711511471     
- i,c1(i)=                  165   2.3313745070464140     
- i,c1(i)=                  134  0.68599383063444186     
- i,c1(i)=                  135  -2.9386102349860850     
- i,c1(i)=                  136  0.31827890355023725     
- i,c1(i)=                  152  -2.0472654632766201     
- i,c1(i)=                  153  -1.5511531607251823     
- i,c1(i)=                  154  -3.6042570233516118     
- i,c1(i)=                  155 -0.34532210800538921     
- i,c1(i)=                  156   1.2489396751217403     
- i,c1(i)=                  166   4.2222762057232179     
- i,c1(i)=                  167 -0.37043625482025877     
- i,c1(i)=                  168   1.1339532314609091     
- i,c1(i)=                  169 -0.22942373242380210     
- i,c1(i)=                  137   2.2720624952687878     
- i,c1(i)=                  138 -0.97644404279094876     
- i,c1(i)=                  139  -1.0828928564216187     
- i,c1(i)=                  140   3.5964316990415988     
- i,c1(i)=                  157  -2.1297807849710995     
- i,c1(i)=                  158  -3.3630150709049111     
- i,c1(i)=                  159   1.4357743654440067     
- i,c1(i)=                  160   2.3984289656131943     
- i,c1(i)=                  170   1.7761945091940916     
- i,c1(i)=                  171  -3.2691687199340347     
- i,c1(i)=                  141 -0.30599958790203119     
- i,c1(i)=                  142   2.1854139668341004     
- i,c1(i)=                  161  -1.3006814552127157     
- i,c1(i)=                  162   1.2675789284926242     
- i,c1(i)=                  172  0.38752378585142722     
- i,c1(i)=                  173   2.1080866188790086     
- i,c1(i)=                  174  -1.3153874512902717     
- i,c1(i)=                  175 -0.91638385768690944     
- i,c1(i)=                  176   3.4927156266483386     
- i,c1(i)=                  177 -0.48442986478877104     
- i,c1(i)=                  143   3.1409695145252563     
- i,c1(i)=                  144  -1.0449692313907502     
- i,c1(i)=                  145  -2.2267074330406174     
- i,c1(i)=                  146  -1.6086501213110445     
- i,c1(i)=                  147  0.34647548482592849     
- i,c1(i)=                  163   2.3360622980433199     
- i,c1(i)=                  164  -3.0539869711511471     
- i,c1(i)=                  165   2.3313745070464140     
- i,c1(i)=                  166   4.2222762057232179     
- i,c1(i)=                  167 -0.37043625482025877     
- i,c1(i)=                  178   2.2840086913589235     
- i,c1(i)=                  179   2.9300333212446446     
- i,c1(i)=                  148  0.33740708790228535     
- i,c1(i)=                  149 -0.33765966468467007     
- i,c1(i)=                  150  0.17922990244174708     
- i,c1(i)=                  168   1.1339532314609091     
- i,c1(i)=                  169 -0.22942373242380210     
- i,c1(i)=                  151  -2.9439521843843539     
- i,c1(i)=                  152  -2.0472654632766201     
- i,c1(i)=                  153  -1.5511531607251823     
- i,c1(i)=                  154  -3.6042570233516118     
- i,c1(i)=                  155 -0.34532210800538921     
- i,c1(i)=                  156   1.2489396751217403     
- i,c1(i)=                  170   1.7761945091940916     
- i,c1(i)=                  171  -3.2691687199340347     
- i,c1(i)=                  172  0.38752378585142722     
- i,c1(i)=                  173   2.1080866188790086     
- i,c1(i)=                  174  -1.3153874512902717     
- i,c1(i)=                  175 -0.91638385768690944     
- i,c1(i)=                  180  -1.3542681308599187     
- i,c1(i)=                  157  -2.1297807849710995     
- i,c1(i)=                  158  -3.3630150709049111     
- i,c1(i)=                  176   3.4927156266483386     
- i,c1(i)=                  177 -0.48442986478877104     
- i,c1(i)=                  178   2.2840086913589235     
- i,c1(i)=                  159   1.4357743654440067     
- i,c1(i)=                  160   2.3984289656131943     
- i,c1(i)=                  161  -1.3006814552127157     
- i,c1(i)=                  162   1.2675789284926242     
- i,c1(i)=                  179   2.9300333212446446     
- i,c1(i)=                  180  -1.3542681308599187     
- i,c1(i)=                  163   2.3360622980433199     
- i,c1(i)=                  164  -3.0539869711511471     
- i,c1(i)=                  165   2.3313745070464140     
- i,c1(i)=                  166   4.2222762057232179     
- i,c1(i)=                  167 -0.37043625482025877     
- i,c1(i)=                  168   1.1339532314609091     
- i,c1(i)=                  169 -0.22942373242380210     
- i,c1(i)=                  170   1.7761945091940916     
- i,c1(i)=                  171  -3.2691687199340347     
- i,c1(i)=                  172  0.38752378585142722     
- i,c1(i)=                  173   2.1080866188790086     
- i,c1(i)=                  174  -1.3153874512902717     
- i,c1(i)=                  175 -0.91638385768690944     
- i,c1(i)=                  176   3.4927156266483386     
- i,c1(i)=                  177 -0.48442986478877104     
- i,c1(i)=                  178   2.2840086913589235     
- i,c1(i)=                  179   2.9300333212446446     
- i,c1(i)=                  180  -1.3542681308599187     
- i,c1(i)=                    1  -2.4571746741435248     
- i,c1(i)=                    2  -1.1995057438455035     
- i,c1(i)=                    3  0.22092952651213982     
- i,c1(i)=                    4   9.7778686343391250E-003
- i,c1(i)=                    5  0.24442352833005818     
- i,c1(i)=                    6   3.5941625723616213E-003
- i,c1(i)=                    7  -2.7493578137102226     
- i,c1(i)=                    8  -2.3915484879211468     
- i,c1(i)=                    9  -1.4528831358317500     
- i,c1(i)=                   10  -4.0683022719599737     
- i,c1(i)=                   11   8.2634883482159943E-002
- i,c1(i)=                   12  0.40572654903125382     
- i,c1(i)=                   13  -2.4189131274911073     
- i,c1(i)=                   14  -2.4556795329805294     
- i,c1(i)=                   15   1.8727499546433930     
- i,c1(i)=                   16   2.3538121451357235     
- i,c1(i)=                   17  -1.3849105022425447     
- i,c1(i)=                   18 -0.25869362523855993     
- i,c1(i)=                   19   2.5474569214251486     
- i,c1(i)=                   20  -2.6454657533629131     
- i,c1(i)=                   21   1.3788259424261762     
- i,c1(i)=                   22   4.0624703342569939     
- i,c1(i)=                   23 -0.23067535484234258     
- i,c1(i)=                   24 -0.40700071921955000     
- i,c1(i)=                   25   2.2176784392060469     
- i,c1(i)=                   26  -2.5846082050445074     
- i,c1(i)=                   27  -1.9469347801422354     
- i,c1(i)=                   28  0.11054425664666735     
- i,c1(i)=                   29   2.7639901244381249     
- i,c1(i)=                   30   4.0386182707019963E-002
- i,c1(i)=                   31  -1.5824198526257465     
- i,c1(i)=                   32   3.9075799162213798     
- i,c1(i)=                   33  0.22929124275818830     
- i,c1(i)=                   34   1.8896297932596318     
- i,c1(i)=                   35   3.7737780943670907     
- i,c1(i)=                   36 -0.11707253298324499     
- i,c1(i)=                   37  -2.3995578638677979     
- i,c1(i)=                   38  -1.3017918382118887     
- i,c1(i)=                   39  0.25231601609058696     
- i,c1(i)=                   40   9.1685173451325680E-002
- i,c1(i)=                   41   9.8902730076376122E-002
- i,c1(i)=                   42   4.7503097539707981E-002
- i,c1(i)=                   43  -2.7980064063787555     
- i,c1(i)=                   44  -2.3054777317600150     
- i,c1(i)=                   45  -1.4774506420551079     
- i,c1(i)=                   46  -3.9522909598078835     
- i,c1(i)=                   47  -2.4354364389727337E-002
- i,c1(i)=                   48  0.61652983055387545     
- i,c1(i)=                   49  -2.3466300418611055     
- i,c1(i)=                   50  -2.6825134174616245     
- i,c1(i)=                   51   1.7635060573435464     
- i,c1(i)=                   52   2.3649663502550911     
- i,c1(i)=                   53  -1.3638532404850876     
- i,c1(i)=                   54  0.12287451319423612     
- i,c1(i)=                   55   2.4946082655796911     
- i,c1(i)=                   56  -2.7475960578099716     
- i,c1(i)=                   57   1.6169630835812356     
- i,c1(i)=                   58   4.1024218021235495     
- i,c1(i)=                   59 -0.26561557983682160     
- i,c1(i)=                   60  -2.1762231549435213E-002
- i,c1(i)=                   61   1.6059028962985846     
- i,c1(i)=                   62  -1.4944075264848578     
- i,c1(i)=                   63  -2.2774932650901851     
- i,c1(i)=                   64  0.17978913894785731     
- i,c1(i)=                   65   2.6000142480483461     
- i,c1(i)=                   66 -0.29855722579230293     
- i,c1(i)=                   67  -1.4159108538910372     
- i,c1(i)=                   68   3.8038638438281196     
- i,c1(i)=                   69   5.0860965871448463E-002
- i,c1(i)=                   70   1.9882245177844546     
- i,c1(i)=                   71   3.5628419010864789     
- i,c1(i)=                   72 -0.42637143245241338     
- i,c1(i)=                   73  -2.3419410535920711     
- i,c1(i)=                   74  -1.4040779325782740     
- i,c1(i)=                   75  0.28370250566903416     
- i,c1(i)=                   76  0.17359247826831223     
- i,c1(i)=                   77  -4.6618068177305946E-002
- i,c1(i)=                   78   9.1412032507054347E-002
- i,c1(i)=                   79  -2.8466549990472885     
- i,c1(i)=                   80  -2.2194069755988837     
- i,c1(i)=                   81  -1.5020181482784660     
- i,c1(i)=                   82  -3.8362796476557928     
- i,c1(i)=                   83 -0.13134361226161462     
- i,c1(i)=                   84  0.82733311207649707     
- i,c1(i)=                   85  -2.2743469562311036     
- i,c1(i)=                   86  -2.9093473019427201     
- i,c1(i)=                   87   1.6542621600436997     
- i,c1(i)=                   88   2.3761205553744587     
- i,c1(i)=                   89  -1.3427959787276302     
- i,c1(i)=                   90  0.50444265162703217     
- i,c1(i)=                   91   2.4417596097342340     
- i,c1(i)=                   92  -2.8497263622570301     
- i,c1(i)=                   93   1.8551002247362951     
- i,c1(i)=                   94   4.1423732699901059     
- i,c1(i)=                   95 -0.30055580483130068     
- i,c1(i)=                   96  0.36347625612067958     
- i,c1(i)=                   97  0.99412735339112235     
- i,c1(i)=                   98 -0.40420684792520789     
- i,c1(i)=                   99  -2.6080517500381353     
- i,c1(i)=                  100  0.24903402124904728     
- i,c1(i)=                  101   2.4360383716585670     
- i,c1(i)=                  102 -0.63750063429162585     
- i,c1(i)=                  103  -1.2494018551563280     
- i,c1(i)=                  104   3.7001477714348594     
- i,c1(i)=                  105 -0.12756931101529137     
- i,c1(i)=                  106   2.0868192423092777     
- i,c1(i)=                  107   3.3519057078058676     
- i,c1(i)=                  108 -0.73567033192158182     
- i,c1(i)=                  109  -2.2843242433163442     
- i,c1(i)=                  110  -1.5063640269446592     
- i,c1(i)=                  111  0.31508899524748135     
- i,c1(i)=                  112  0.25549978308529880     
- i,c1(i)=                  113 -0.19213886643098801     
- i,c1(i)=                  114  0.13532096747440070     
- i,c1(i)=                  115  -2.8953035917158214     
- i,c1(i)=                  116  -2.1333362194377519     
- i,c1(i)=                  117  -1.5265856545018242     
- i,c1(i)=                  118  -3.7202683355037021     
- i,c1(i)=                  119 -0.23833286013350191     
- i,c1(i)=                  120   1.0381363935991188     
- i,c1(i)=                  121  -2.2020638706011013     
- i,c1(i)=                  122  -3.1361811864238156     
- i,c1(i)=                  123   1.5450182627438531     
- i,c1(i)=                  124   2.3872747604938267     
- i,c1(i)=                  125  -1.3217387169701729     
- i,c1(i)=                  126  0.88601079005982819     
- i,c1(i)=                  127   2.3889109538887769     
- i,c1(i)=                  128  -2.9518566667040886     
- i,c1(i)=                  129   2.0932373658913548     
- i,c1(i)=                  130   4.1823247378566624     
- i,c1(i)=                  131 -0.33549602982577975     
- i,c1(i)=                  132  0.74871474379079439     
- i,c1(i)=                  133  0.38235181048366013     
- i,c1(i)=                  134  0.68599383063444186     
- i,c1(i)=                  135  -2.9386102349860850     
- i,c1(i)=                  136  0.31827890355023725     
- i,c1(i)=                  137   2.2720624952687878     
- i,c1(i)=                  138 -0.97644404279094876     
- i,c1(i)=                  139  -1.0828928564216187     
- i,c1(i)=                  140   3.5964316990415988     
- i,c1(i)=                  141 -0.30599958790203119     
- i,c1(i)=                  142   2.1854139668341004     
- i,c1(i)=                  143   3.1409695145252563     
- i,c1(i)=                  144  -1.0449692313907502     
- i,c1(i)=                  145  -2.2267074330406174     
- i,c1(i)=                  146  -1.6086501213110445     
- i,c1(i)=                  147  0.34647548482592849     
- i,c1(i)=                  148  0.33740708790228535     
- i,c1(i)=                  149 -0.33765966468467007     
- i,c1(i)=                  150  0.17922990244174708     
- i,c1(i)=                  151  -2.9439521843843539     
- i,c1(i)=                  152  -2.0472654632766201     
- i,c1(i)=                  153  -1.5511531607251823     
- i,c1(i)=                  154  -3.6042570233516118     
- i,c1(i)=                  155 -0.34532210800538921     
- i,c1(i)=                  156   1.2489396751217403     
- i,c1(i)=                  157  -2.1297807849710995     
- i,c1(i)=                  158  -3.3630150709049111     
- i,c1(i)=                  159   1.4357743654440067     
- i,c1(i)=                  160   2.3984289656131943     
- i,c1(i)=                  161  -1.3006814552127157     
- i,c1(i)=                  162   1.2675789284926242     
- i,c1(i)=                  163   2.3360622980433199     
- i,c1(i)=                  164  -3.0539869711511471     
- i,c1(i)=                  165   2.3313745070464140     
- i,c1(i)=                  166   4.2222762057232179     
- i,c1(i)=                  167 -0.37043625482025877     
- i,c1(i)=                  168   1.1339532314609091     
- i,c1(i)=                  169 -0.22942373242380210     
- i,c1(i)=                  170   1.7761945091940916     
- i,c1(i)=                  171  -3.2691687199340347     
- i,c1(i)=                  172  0.38752378585142722     
- i,c1(i)=                  173   2.1080866188790086     
- i,c1(i)=                  174  -1.3153874512902717     
- i,c1(i)=                  175 -0.91638385768690944     
- i,c1(i)=                  176   3.4927156266483386     
- i,c1(i)=                  177 -0.48442986478877104     
- i,c1(i)=                  178   2.2840086913589235     
- i,c1(i)=                  179   2.9300333212446446     
- i,c1(i)=                  180  -1.3542681308599187     
- neb: sum0=   4.4097871380771939E-002                  180
+ neb: final energy  -156.37324255931964     
+ neb: sum0=   4.4094603363178039E-002                  180
 
  neb: Initial Path Energy    
  neb: -----------------------
- neb:                     1  -156.37324321641793     
- neb:                     2  -156.29343484140384     
- neb:                     3  -156.17141446060302     
- neb:                     4  -156.29318524213352     
- neb:                     5  -156.37324274043999     
+ neb:                     1  -156.37324303475660     
+ neb:                     2  -156.29343473373058     
+ neb:                     3  -156.17141432455057     
+ neb:                     4  -156.29318513404164     
+ neb:                     5  -156.37324255931964     
 
 
- XYZ FILE for bead_list:bead_list                                         
+ XYZ FILE for bead_list:bead                                              
  ------------------------------------------
                    12
- energy=  -156.37324321641793     
+energy=   -156.373243
 C          -1.300280   -0.634751    0.116911
 C           0.005174    0.129343    0.001902
 H          -1.454897   -1.265552   -0.768832
@@ -3592,7 +4536,7 @@ C           0.058497    1.462640    0.021371
 H          -0.837380    2.067801    0.121336
 H           0.999949    1.996997   -0.061952
                    12
- energy=  -156.29343484140384     
+energy=   -156.293435
 C          -1.269791   -0.688878    0.133520
 C           0.048518    0.052337    0.025138
 H          -1.480641   -1.220006   -0.781833
@@ -3606,7 +4550,7 @@ C           0.095140    1.375868   -0.157990
 H          -0.749267    2.012917    0.026914
 H           1.052123    1.885374   -0.225626
                    12
- energy=  -156.17141446060302     
+energy=   -156.171414
 C          -1.239301   -0.743006    0.150129
 C           0.091861   -0.024669    0.048373
 H          -1.506384   -1.174459   -0.794833
@@ -3620,7 +4564,7 @@ C           0.131783    1.289095   -0.337351
 H          -0.661155    1.958033   -0.067507
 H           1.104297    1.773751   -0.389300
                    12
- energy=  -156.29318524213352     
+energy=   -156.293185
 C          -1.208812   -0.797133    0.166738
 C           0.135205   -0.101675    0.071609
 H          -1.532128   -1.128912   -0.807834
@@ -3634,7 +4578,7 @@ C           0.168426    1.202323   -0.516712
 H          -0.573042    1.903149   -0.161928
 H           1.156471    1.662129   -0.552974
                    12
- energy=  -156.37324274043999     
+energy=   -156.373243
 C          -1.178322   -0.851261    0.183347
 C           0.178548   -0.178682    0.094844
 H          -1.557872   -1.083366   -0.820835
@@ -3648,11 +4592,11 @@ C           0.205069    1.115551   -0.696073
 H          -0.484929    1.848265   -0.256349
 H           1.208645    1.550506   -0.716648
 
- Path Energy, Path Distance, |G_neb|:  -1007.8149920869798        6.4486614464789396       0.20999493179782205     
- neb: iteration #                    1                    1
+ neb:Path Energy, Path Distance, |G_neb|:  -1007.8149912273597        6.4486614464789405       0.20998715047158967     
+ neb: iteration #                    1
  neb: using fixed point
- neb: |<s|s>|,<g|s>=   4.1998986359564408E-002   4.4097871380771939E-002
- neb: running internal beads
+ neb: |<s|s>|,<g|s>=   4.1997430094317931E-002   4.4094603363178039E-002
+ neb: taking fixed point step, running internal beads
  neb: running bead                     2
 
                                  NWChem DFT Module
@@ -3662,6 +4606,16 @@ H           1.208645    1.550506   -0.716648
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -3678,9 +4632,9 @@ H           1.208645    1.550506   -0.716648
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -3709,7 +4663,7 @@ H           1.208645    1.550506   -0.716648
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -3721,315 +4675,570 @@ H           1.208645    1.550506   -0.716648
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:     18.3
-   Time prior to 1st pass:     18.3
+   Time after variat. SCF:      5.6
+   Time prior to 1st pass:      5.6
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 216101
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.948D+05 #integrals = 8.850D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1152451
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12226574
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.61            85606916
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2935824938 -2.77D+02  2.60D-05  1.38D-06    19.2
- d= 0,ls=0.0,diis     2   -156.2935827344 -2.41D-07  1.14D-05  1.47D-07    19.5
- d= 0,ls=0.0,diis     3   -156.2935827248  9.59D-09  7.65D-06  2.25D-07    19.8
- d= 0,ls=0.0,diis     4   -156.2935827543 -2.94D-08  1.60D-06  6.28D-09    20.1
- d= 0,ls=0.0,diis     5   -156.2935827551 -8.63D-10  3.06D-07  3.39D-10    20.4
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2935827552 -4.17D-11  8.17D-08  1.69D-11    20.7
- d= 0,ls=0.0,diis     7   -156.2935827552 -3.01D-12  5.27D-08  1.61D-12    21.0
+ d= 0,ls=0.0,diis     1   -156.2935823788 -2.77D+02  2.54D-05  1.30D-06     5.6
+ d= 0,ls=0.0,diis     2   -156.2935826259 -2.47D-07  6.50D-06  4.69D-08     5.6
 
 
-         Total DFT energy =     -156.293582755165
-      One electron energy =     -448.282864522261
-           Coulomb energy =      195.395400058539
-    Exchange-Corr. energy =      -24.593122442139
- Nuclear repulsion energy =      121.187004150696
+         Total DFT energy =     -156.293582625907
+      One electron energy =     -448.282963864933
+           Coulomb energy =      195.395510677874
+    Exchange-Corr. energy =      -24.593132813093
+ Nuclear repulsion energy =      121.187003374244
 
- Numeric. integr. density =       31.999976979902
+ Numeric. integr. density =       31.999976979798
 
-     Total iterative time =      2.7s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.008386D+01
+ Vector    1  Occ=2.000000D+00  E=-1.013206D+01
+              MO Center=  1.2D+00, -7.1D-01,  6.4D-02, r^2= 7.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.975457   6 C  s                10     -0.144157   2 C  s         
+    26      0.110011   6 C  s                30     -0.090298   6 C  s         
+    15      0.030636   2 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.013007D+01
+              MO Center=  7.3D-02,  3.6D-02,  2.6D-02, r^2= 7.3D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.975340   2 C  s                25      0.144269   6 C  s         
+    11      0.110313   2 C  s                15     -0.095418   2 C  s         
+    45      0.031833  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011153D+01
+              MO Center= -1.3D+00, -6.9D-01,  1.3D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.986051   1 C  s                 2      0.112755   1 C  s         
+     6     -0.096026   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.008378D+01
               MO Center=  9.5D-02,  1.4D+00, -1.6D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985433  10 C  s         
+    40      0.985433  10 C  s                41      0.106847  10 C  s         
+    45     -0.081540  10 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.251086D-01
+ Vector    5  Occ=2.000000D+00  E=-8.251079D-01
               MO Center=  1.9D-01, -9.9D-02, -1.8D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.363467   2 C  s                30      0.260741   6 C  s         
-     6      0.192475   1 C  s                11      0.169019   2 C  s         
-    10     -0.167135   2 C  s                45      0.154721  10 C  s         
+    15      0.363458   2 C  s                30      0.260779   6 C  s         
+     6      0.192490   1 C  s                11      0.169015   2 C  s         
+    10     -0.167131   2 C  s                45      0.154677  10 C  s         
+    25     -0.116548   6 C  s                26      0.116183   6 C  s         
+    41      0.096654  10 C  s                 2      0.089252   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.997593D-01
+ Vector    6  Occ=2.000000D+00  E=-6.997674D-01
               MO Center= -5.0D-01, -5.9D-01,  9.2D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.540062   1 C  s                30     -0.354187   6 C  s         
-     1     -0.177272   1 C  s                 2      0.167569   1 C  s         
-    12     -0.159868   2 C  px        
+     6      0.540051   1 C  s                30     -0.354233   6 C  s         
+     1     -0.177267   1 C  s                 2      0.167565   1 C  s         
+    12     -0.159868   2 C  px               25      0.118103   6 C  s         
+    26     -0.113115   6 C  s                21      0.107068   4 H  s         
+    19      0.103964   3 H  s                23      0.100643   5 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.715596D-01
+ Vector    7  Occ=2.000000D+00  E=-6.715460D-01
               MO Center=  2.3D-01,  4.9D-01, -9.7D-03, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.422352  10 C  s                30     -0.329918   6 C  s         
-    13      0.209022   2 C  py               41      0.179693  10 C  s         
-    40     -0.172499  10 C  s                 6     -0.167148   1 C  s         
+    45      0.422333  10 C  s                30     -0.329876   6 C  s         
+    13      0.209021   2 C  py               41      0.179691  10 C  s         
+    40     -0.172501  10 C  s                 6     -0.167195   1 C  s         
+    25      0.108637   6 C  s                15      0.106012   2 C  s         
+    26     -0.106541   6 C  s                49      0.104465  11 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.250147D-01
+ Vector    8  Occ=2.000000D+00  E=-5.250144D-01
               MO Center=  4.0D-01,  3.8D-02,  9.0D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.455531   2 C  s                30     -0.272003   6 C  s         
-    45     -0.251586  10 C  s                27     -0.190510   6 C  px        
-     6     -0.172575   1 C  s                43     -0.159969  10 C  py        
+    15      0.455503   2 C  s                30     -0.271992   6 C  s         
+    45     -0.251575  10 C  s                27     -0.190546   6 C  px        
+     6     -0.172567   1 C  s                43     -0.159909  10 C  py        
+     3      0.141036   1 C  px               34     -0.120719   7 H  s         
+    36     -0.120063   8 H  s                10     -0.118922   2 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.695667D-01
+ Vector    9  Occ=2.000000D+00  E=-4.695705D-01
               MO Center=  3.1D-01, -3.9D-01,  4.4D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.207149   6 C  pz               34      0.172557   7 H  s         
-    28     -0.164143   6 C  py               12     -0.158985   2 C  px        
-    33      0.156554   6 C  pz        
+    29      0.207172   6 C  pz               34      0.172566   7 H  s         
+    28     -0.164167   6 C  py               12     -0.158974   2 C  px        
+    33      0.156571   6 C  pz               42     -0.147368  10 C  px        
+     3      0.128887   1 C  px               16     -0.123448   2 C  px        
+    35      0.122769   7 H  s                 4      0.117611   1 C  py        
 
- Vector   10  Occ=2.000000D+00  E=-4.506232D-01
-              MO Center=  1.2D-01,  3.1D-01,  1.7D-02, r^2= 3.3D+00
+ Vector   10  Occ=2.000000D+00  E=-4.506180D-01
+              MO Center=  1.1D-01,  3.1D-01,  1.7D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.240694  10 C  py               13      0.224013   2 C  py        
-    27      0.204077   6 C  px               45     -0.188611  10 C  s         
-    17      0.166490   2 C  py                4      0.157060   1 C  py        
+    43     -0.240668  10 C  py               13      0.223963   2 C  py        
+    27      0.204060   6 C  px               45     -0.188650  10 C  s         
+    17      0.166451   2 C  py                4      0.157137   1 C  py        
+    36      0.140351   8 H  s                31      0.132859   6 C  px        
+     3     -0.127811   1 C  px               21      0.127850   4 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.306751D-01
+ Vector   11  Occ=2.000000D+00  E=-4.306733D-01
               MO Center= -4.1D-01, -1.7D-01,  3.7D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.246974   1 C  pz                9      0.182851   1 C  pz        
-    42      0.178365  10 C  px               23      0.169573   5 H  s         
+     5      0.247018   1 C  pz                9      0.182886   1 C  pz        
+    42      0.178311  10 C  px               23      0.169589   5 H  s         
+    24      0.144905   5 H  s                12      0.144057   2 C  px        
+    49     -0.124425  11 H  s                14      0.122344   2 C  pz        
+    39     -0.119954   9 H  s                46      0.117277  10 C  px        
 
- Vector   12  Occ=2.000000D+00  E=-3.940433D-01
+ Vector   12  Occ=2.000000D+00  E=-3.940443D-01
               MO Center= -4.1D-01, -3.2D-01, -8.4D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.244391   1 C  pz                9      0.194407   1 C  pz        
-    19     -0.191576   3 H  s                29     -0.186374   6 C  pz        
-    20     -0.173468   3 H  s                33     -0.167037   6 C  pz        
+     5      0.244354   1 C  pz                9      0.194378   1 C  pz        
+    19     -0.191568   3 H  s                29     -0.186387   6 C  pz        
+    20     -0.173458   3 H  s                33     -0.167047   6 C  pz        
+    43      0.149330  10 C  py                4      0.128626   1 C  py        
+    42     -0.126743  10 C  px               34     -0.125225   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.725287D-01
+ Vector   13  Occ=2.000000D+00  E=-3.725328D-01
               MO Center= -5.0D-01, -3.0D-01,  1.9D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.226675   1 C  py               21      0.213281   4 H  s         
-     3     -0.205849   1 C  px               22      0.201305   4 H  s         
-    27     -0.201254   6 C  px                8      0.183825   1 C  py        
-     7     -0.167910   1 C  px        
+     4      0.226600   1 C  py               21      0.213281   4 H  s         
+     3     -0.205921   1 C  px               22      0.201306   4 H  s         
+    27     -0.201312   6 C  px                8      0.183769   1 C  py        
+     7     -0.167963   1 C  px               23     -0.144889   5 H  s         
+    36     -0.144015   8 H  s                37     -0.142929   8 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.462701D-01
+ Vector   14  Occ=2.000000D+00  E=-3.462661D-01
               MO Center=  9.1D-02,  1.7D-01,  1.2D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.214066   1 C  px               12     -0.195588   2 C  px        
-    52      0.190597  12 H  s                42      0.184798  10 C  px        
-     4      0.177323   1 C  py               13     -0.175423   2 C  py        
-    51      0.164767  12 H  s                 7      0.163137   1 C  px        
-    37      0.157330   8 H  s                46      0.151110  10 C  px        
+     3      0.213999   1 C  px               12     -0.195501   2 C  px        
+    52      0.190630  12 H  s                42      0.184826  10 C  px        
+     4      0.177355   1 C  py               13     -0.175479   2 C  py        
+    51      0.164795  12 H  s                 7      0.163084   1 C  px        
+    37      0.157290   8 H  s                46      0.151121  10 C  px        
 
- Vector   15  Occ=2.000000D+00  E=-3.310699D-01
+ Vector   15  Occ=2.000000D+00  E=-3.310697D-01
               MO Center=  4.0D-01, -1.0D-01, -8.8D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.272274   6 C  py               32      0.210807   6 C  py        
-    39     -0.197742   9 H  s                12      0.167779   2 C  px        
-    14      0.152824   2 C  pz        
+    28      0.272261   6 C  py               32      0.210798   6 C  py        
+    39     -0.197717   9 H  s                12      0.167796   2 C  px        
+    14      0.152808   2 C  pz               50      0.145114  11 H  s         
+    35     -0.135890   7 H  s                42     -0.134265  10 C  px        
+    18      0.130923   2 C  pz               49      0.131157  11 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.095099D-01
+ Vector   16  Occ=2.000000D+00  E=-2.094941D-01
               MO Center=  2.5D-01,  5.1D-01, -2.1D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.389699  10 C  pz               44      0.345239  10 C  pz        
-    18      0.293193   2 C  pz               14      0.249556   2 C  pz        
-    39      0.234517   9 H  s                33     -0.171335   6 C  pz        
+    48      0.389686  10 C  pz               44      0.345219  10 C  pz        
+    18      0.293233   2 C  pz               14      0.249585   2 C  pz        
+    39      0.234500   9 H  s                33     -0.171334   6 C  pz        
+    29     -0.148331   6 C  pz               32     -0.126936   6 C  py        
+    38      0.119935   9 H  s                28     -0.117869   6 C  py        
 
- Vector   17  Occ=0.000000D+00  E= 4.214933D-02
+ Vector   17  Occ=0.000000D+00  E= 4.216087D-02
               MO Center=  3.7D-02,  3.6D-01, -2.7D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.663228   2 C  pz               48     -0.591659  10 C  pz        
-    39      0.539454   9 H  s                20      0.419544   3 H  s         
-    14      0.377785   2 C  pz               44     -0.293686  10 C  pz        
-    35     -0.154829   7 H  s                45      0.152660  10 C  s         
+    18      0.663157   2 C  pz               48     -0.591637  10 C  pz        
+    39      0.539767   9 H  s                20      0.419627   3 H  s         
+    14      0.377743   2 C  pz               44     -0.293656  10 C  pz        
+    35     -0.154722   7 H  s                45      0.152580  10 C  s         
+     9      0.142794   1 C  pz                6     -0.139043   1 C  s         
 
- Vector   18  Occ=0.000000D+00  E= 5.190868D-02
+ Vector   18  Occ=0.000000D+00  E= 5.190595D-02
               MO Center=  8.7D-01, -7.5D-01, -5.6D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.027302   9 H  s                30     -0.883812   6 C  s         
-    33      0.535733   6 C  pz               35      0.429405   7 H  s         
-    32      0.391287   6 C  py                6     -0.291807   1 C  s         
-    24      0.249023   5 H  s                29      0.240420   6 C  pz        
-    45     -0.241106  10 C  s                20      0.179869   3 H  s         
+    39      1.027132   9 H  s                30     -0.883811   6 C  s         
+    33      0.535672   6 C  pz               35      0.429482   7 H  s         
+    32      0.391297   6 C  py                6     -0.291761   1 C  s         
+    24      0.249064   5 H  s                29      0.240404   6 C  pz        
+    45     -0.241123  10 C  s                20      0.179735   3 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.350085D-01
+ Vector   19  Occ=0.000000D+00  E= 1.350084D-01
               MO Center=  1.0D-01,  9.9D-02,  1.0D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.312365   1 C  s                37     -1.018705   8 H  s         
-    22     -0.919933   4 H  s                30      0.682415   6 C  s         
-    52     -0.663931  12 H  s                45      0.571655  10 C  s         
-    31      0.565956   6 C  px               24     -0.539357   5 H  s         
-    47      0.518124  10 C  py               50     -0.450371  11 H  s         
+     6      1.312479   1 C  s                37     -1.018754   8 H  s         
+    22     -0.919967   4 H  s                30      0.682509   6 C  s         
+    52     -0.663781  12 H  s                45      0.571489  10 C  s         
+    31      0.565956   6 C  px               24     -0.539436   5 H  s         
+    47      0.518053  10 C  py               50     -0.450266  11 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.683653D-01
+ Vector   20  Occ=0.000000D+00  E= 1.683616D-01
               MO Center=  4.2D-01, -6.7D-01,  3.3D-01, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.079860   7 H  s                24      0.900177   5 H  s         
-    37     -0.856835   8 H  s                33     -0.749296   6 C  pz        
-     8      0.641166   1 C  py               32      0.584560   6 C  py        
-     6     -0.572088   1 C  s                20      0.460841   3 H  s         
-    50      0.427462  11 H  s                39     -0.419995   9 H  s         
+    35      1.080062   7 H  s                24      0.900901   5 H  s         
+    37     -0.856701   8 H  s                33     -0.749439   6 C  pz        
+     8      0.641594   1 C  py               32      0.584717   6 C  py        
+     6     -0.572250   1 C  s                20      0.460802   3 H  s         
+    50      0.426616  11 H  s                39     -0.420134   9 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.725519D-01
-              MO Center= -8.5D-01,  1.8D-01,  2.9D-01, r^2= 4.9D+00
+ Vector   21  Occ=0.000000D+00  E= 1.725539D-01
+              MO Center= -8.5D-01,  1.9D-01,  2.9D-01, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.026262   5 H  s                22      0.977544   4 H  s         
-    50      0.909275  11 H  s                 7      0.736835   1 C  px        
-    46      0.683529  10 C  px               52     -0.678871  12 H  s         
-     8     -0.591230   1 C  py                6      0.420285   1 C  s         
-    31      0.301283   6 C  px                9      0.279016   1 C  pz        
+    24     -1.025586   5 H  s                22      0.977637   4 H  s         
+    50      0.909523  11 H  s                 7      0.737141   1 C  px        
+    46      0.683738  10 C  px               52     -0.679100  12 H  s         
+     8     -0.590763   1 C  py                6      0.419766   1 C  s         
+    31      0.301551   6 C  px                9      0.278873   1 C  pz        
 
- Vector   22  Occ=0.000000D+00  E= 1.846139D-01
+ Vector   22  Occ=0.000000D+00  E= 1.846083D-01
               MO Center=  1.5D-02, -8.8D-01,  1.8D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.688929   1 C  s                30     -1.233453   6 C  s         
-    35      1.225947   7 H  s                20     -0.993657   3 H  s         
-    22     -0.661346   4 H  s                37      0.616816   8 H  s         
-    33     -0.603950   6 C  pz               24     -0.536801   5 H  s         
-    45     -0.337891  10 C  s                31     -0.334277   6 C  px        
+     6      1.688801   1 C  s                30     -1.233754   6 C  s         
+    35      1.225993   7 H  s                20     -0.993587   3 H  s         
+    22     -0.661246   4 H  s                37      0.617078   8 H  s         
+    33     -0.603933   6 C  pz               24     -0.536914   5 H  s         
+    45     -0.337471  10 C  s                31     -0.334317   6 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.029549D-01
+ Vector   23  Occ=0.000000D+00  E= 2.029621D-01
               MO Center=  5.5D-01,  1.1D+00,  1.1D-02, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.823872  10 C  s                30     -1.255042   6 C  s         
-    52     -1.205079  12 H  s                50     -1.041077  11 H  s         
-    37      0.755468   8 H  s                 6     -0.599024   1 C  s         
-    35      0.555759   7 H  s                17     -0.521517   2 C  py        
-    47      0.453818  10 C  py               15      0.394153   2 C  s         
+    45      1.823803  10 C  s                30     -1.254891   6 C  s         
+    52     -1.205089  12 H  s                50     -1.041116  11 H  s         
+    37      0.755268   8 H  s                 6     -0.599332   1 C  s         
+    35      0.555546   7 H  s                17     -0.521613   2 C  py        
+    47      0.453964  10 C  py               15      0.394641   2 C  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.107782D-01
+ Vector   24  Occ=0.000000D+00  E= 2.107750D-01
               MO Center= -1.1D+00, -8.4D-01, -1.8D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.500556   3 H  s                 9      1.274028   1 C  pz        
-    24     -0.902802   5 H  s                22     -0.749926   4 H  s         
-    15      0.643618   2 C  s                45     -0.562603  10 C  s         
-    30     -0.482768   6 C  s                18     -0.373212   2 C  pz        
-     5      0.330435   1 C  pz                8      0.305369   1 C  py        
+    20      1.500472   3 H  s                 9      1.273983   1 C  pz        
+    24     -0.902797   5 H  s                22     -0.749998   4 H  s         
+    15      0.643419   2 C  s                45     -0.563262  10 C  s         
+    30     -0.482271   6 C  s                18     -0.373231   2 C  pz        
+     5      0.330432   1 C  pz                8      0.305382   1 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.426556D-01
+ Vector   25  Occ=0.000000D+00  E= 2.426568D-01
               MO Center= -3.8D-02,  2.5D-01,  2.2D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.968437   4 H  s                50     -0.921676  11 H  s         
-    37     -0.901451   8 H  s                35      0.879825   7 H  s         
-     8     -0.863648   1 C  py               52      0.794172  12 H  s         
-    32      0.774011   6 C  py               46     -0.722216  10 C  px        
-    24     -0.685400   5 H  s                 6     -0.577329   1 C  s         
+    22      0.968344   4 H  s                50     -0.921679  11 H  s         
+    37     -0.901427   8 H  s                35      0.879727   7 H  s         
+     8     -0.863698   1 C  py               52      0.794273  12 H  s         
+    32      0.773973   6 C  py               46     -0.722247  10 C  px        
+    24     -0.685312   5 H  s                 6     -0.577513   1 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.651886D-01
+ Vector   26  Occ=0.000000D+00  E= 2.651859D-01
               MO Center= -3.4D-01, -2.4D-01,  1.4D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.925320   2 C  s                 7     -1.149158   1 C  px        
-     6     -1.136164   1 C  s                31      0.979369   6 C  px        
-    30     -0.953772   6 C  s                45     -0.776806  10 C  s         
-    50      0.640164  11 H  s                17     -0.631219   2 C  py        
-     8     -0.491139   1 C  py               46      0.450529  10 C  px        
+    15      2.925227   2 C  s                 7     -1.149158   1 C  px        
+     6     -1.136058   1 C  s                31      0.979412   6 C  px        
+    30     -0.953814   6 C  s                45     -0.776839  10 C  s         
+    50      0.640341  11 H  s                17     -0.631287   2 C  py        
+     8     -0.491004   1 C  py               46      0.450592  10 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.601939D-01
-              MO Center=  4.4D-01, -5.0D-05, -6.1D-03, r^2= 4.7D+00
+ Vector   27  Occ=0.000000D+00  E= 3.601944D-01
+              MO Center=  4.4D-01,  1.4D-05, -6.1D-03, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.585170   2 C  px               30     -1.816713   6 C  s         
-    46     -1.382540  10 C  px               31      1.284232   6 C  px        
-    15      1.260586   2 C  s                32     -1.243601   6 C  py        
-     6      1.065268   1 C  s                52      1.014332  12 H  s         
-    50     -1.006052  11 H  s                 7      0.899123   1 C  px        
+    16      2.585167   2 C  px               30     -1.816699   6 C  s         
+    46     -1.382619  10 C  px               31      1.284245   6 C  px        
+    15      1.260474   2 C  s                32     -1.243567   6 C  py        
+     6      1.065268   1 C  s                52      1.014413  12 H  s         
+    50     -1.006102  11 H  s                 7      0.899107   1 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 4.393374D-01
+ Vector   28  Occ=0.000000D+00  E= 4.393477D-01
               MO Center=  1.4D-01,  1.0D+00, -1.2D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.133026   2 C  py               45     -2.791855  10 C  s         
-    47      2.794148  10 C  py               15      2.015374   2 C  s         
-    31     -1.176615   6 C  px               37      0.772305   8 H  s         
-     7      0.759074   1 C  px               30      0.693934   6 C  s         
-    22      0.628590   4 H  s                 8     -0.559335   1 C  py        
+    17      3.133018   2 C  py               45     -2.791915  10 C  s         
+    47      2.794197  10 C  py               15      2.015550   2 C  s         
+    31     -1.176520   6 C  px               37      0.772286   8 H  s         
+     7      0.759053   1 C  px               30      0.693841   6 C  s         
+    22      0.628583   4 H  s                 8     -0.559330   1 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.436826D-01
+ Vector   29  Occ=0.000000D+00  E= 6.436769D-01
               MO Center= -1.4D-01, -6.4D-01,  8.9D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.622262   6 C  px                7     -0.544590   1 C  px        
-    27     -0.496050   6 C  px                8      0.483808   1 C  py        
-     3      0.439524   1 C  px               21     -0.389269   4 H  s         
-    15      0.318060   2 C  s                 4     -0.310650   1 C  py        
-    36     -0.300464   8 H  s                43      0.289029  10 C  py        
+    31      0.622352   6 C  px                7     -0.544695   1 C  px        
+    27     -0.496081   6 C  px                8      0.483776   1 C  py        
+     3      0.439585   1 C  px               21     -0.389260   4 H  s         
+    15      0.318124   2 C  s                 4     -0.310609   1 C  py        
+    36     -0.300464   8 H  s                43      0.288959  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.821658D-01
+              MO Center= -3.8D-01, -1.5D-01, -4.7D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.652410   1 C  px               32     -0.614295   6 C  py        
+    46     -0.545763  10 C  px                8      0.501713   1 C  py        
+    17      0.502485   2 C  py                3     -0.454251   1 C  px        
+     9     -0.448259   1 C  pz               28      0.429906   6 C  py        
+     4     -0.394798   1 C  py               42      0.356292  10 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.182860D-01
+              MO Center= -5.2D-01, -4.6D-02,  1.9D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.681102   1 C  px                9      0.679834   1 C  pz        
+    44     -0.476136  10 C  pz                8      0.458317   1 C  py        
+    17      0.445310   2 C  py               48      0.411872  10 C  pz        
+     3     -0.400676   1 C  px               14     -0.401925   2 C  pz        
+    19      0.376944   3 H  s                 5     -0.371647   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.293353D-01
+              MO Center=  4.3D-01, -1.2D-01, -3.6D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31     -0.789742   6 C  px               17      0.755738   2 C  py        
+     9     -0.525517   1 C  pz               15     -0.517859   2 C  s         
+    32      0.510462   6 C  py                7      0.484888   1 C  px        
+    28     -0.485923   6 C  py               27      0.443111   6 C  px        
+    43      0.426744  10 C  py               45     -0.406210  10 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.817214D-01
+              MO Center=  5.4D-01, -6.9D-02,  4.7D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.073062   6 C  pz               17     -0.742379   2 C  py        
+    29     -0.677937   6 C  pz               48      0.617868  10 C  pz        
+     9     -0.499572   1 C  pz               44     -0.490270  10 C  pz        
+    31      0.447078   6 C  px               45      0.434224  10 C  s         
+    18     -0.406888   2 C  pz                5      0.285030   1 C  pz        
+
+ Vector   34  Occ=0.000000D+00  E= 7.982426D-01
+              MO Center=  5.4D-01, -3.5D-01, -1.9D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.178882   2 C  py                8     -0.782139   1 C  py        
+    39      0.778907   9 H  s                45     -0.648093  10 C  s         
+    38     -0.574571   9 H  s                 9     -0.564042   1 C  pz        
+    18      0.561670   2 C  pz               30      0.557908   6 C  s         
+    46      0.553718  10 C  px               36     -0.420433   8 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.129131D-01
+              MO Center=  3.6D-01,  4.0D-01, -1.9D-03, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.723131   2 C  py               44     -0.714210  10 C  pz        
+    48      0.711735  10 C  pz               33     -0.693870   6 C  pz        
+    45     -0.590566  10 C  s                31     -0.511514   6 C  px        
+    39     -0.512262   9 H  s                29      0.449374   6 C  pz        
+    18     -0.333866   2 C  pz                8     -0.319840   1 C  py        
+
+ Vector   36  Occ=0.000000D+00  E= 8.607512D-01
+              MO Center= -1.3D-01,  4.6D-01,  5.3D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.131283   2 C  px               31      0.771818   6 C  px        
+    17     -0.711562   2 C  py               49      0.581167  11 H  s         
+    12     -0.560537   2 C  px                7      0.516660   1 C  px        
+    47     -0.499125  10 C  py               30     -0.435532   6 C  s         
+     8      0.421954   1 C  py               13      0.407672   2 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.676532D-01
+              MO Center=  4.2D-02,  6.0D-01,  1.6D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.924393   2 C  px               47      0.715917  10 C  py        
+     7      0.662072   1 C  px               51     -0.580322  12 H  s         
+    12     -0.488127   2 C  px               13     -0.461853   2 C  py        
+     8      0.439850   1 C  py               17      0.430086   2 C  py        
+    43     -0.429754  10 C  py               33     -0.343163   6 C  pz        
+
+ Vector   38  Occ=0.000000D+00  E= 9.092899D-01
+              MO Center= -2.0D-01, -3.6D-01, -1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.215064   1 C  pz               18     -1.191849   2 C  pz        
+    17      1.017170   2 C  py               33      0.859387   6 C  pz        
+    16     -0.815733   2 C  px                8     -0.766844   1 C  py        
+    45     -0.700525  10 C  s                24     -0.671533   5 H  s         
+    30      0.658818   6 C  s                14      0.615975   2 C  pz        
+
+ Vector   39  Occ=0.000000D+00  E= 9.796580D-01
+              MO Center=  7.8D-01, -3.4D-02, -1.9D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.053238   6 C  py               37     -0.999428   8 H  s         
+    16     -0.944124   2 C  px               46      0.891236  10 C  px        
+    52     -0.766681  12 H  s                 6     -0.720515   1 C  s         
+    18      0.680276   2 C  pz               39      0.657503   9 H  s         
+    33     -0.598326   6 C  pz               35      0.554502   7 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 1.003870D+00
+              MO Center= -6.5D-01, -5.6D-01, -1.7D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.487046   1 C  py               22     -1.009508   4 H  s         
+    20      0.785066   3 H  s                30     -0.774916   6 C  s         
+     7     -0.740104   1 C  px                4     -0.722708   1 C  py        
+    17     -0.723689   2 C  py               16      0.695651   2 C  px        
+    32     -0.572391   6 C  py               45      0.546102  10 C  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.026887D+00
+              MO Center=  4.3D-01, -3.9D-01,  3.5D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.059627   7 H  s                46      0.825633  10 C  px        
+    32      0.748075   6 C  py               17     -0.744279   2 C  py        
+    16     -0.722808   2 C  px               34     -0.713830   7 H  s         
+    50      0.662884  11 H  s                 6     -0.583255   1 C  s         
+    37     -0.572248   8 H  s                33     -0.554384   6 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.065211D+00
+              MO Center=  3.1D-02,  2.6D-01,  5.6D-02, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.381139  10 C  px               52     -1.130236  12 H  s         
+    50      0.981242  11 H  s                24      0.851272   5 H  s         
+    35     -0.777274   7 H  s                37      0.753517   8 H  s         
+    42     -0.695448  10 C  px               32     -0.633153   6 C  py        
+    20     -0.563690   3 H  s                 9     -0.506347   1 C  pz        
+
+ Vector   43  Occ=0.000000D+00  E= 1.079852D+00
+              MO Center= -6.3D-01, -4.0D-01, -1.3D-01, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.056443   3 H  s                46      0.843984  10 C  px        
+    24     -0.836213   5 H  s                52     -0.758198  12 H  s         
+    19     -0.665221   3 H  s                50      0.663983  11 H  s         
+    23      0.659992   5 H  s                 9      0.529510   1 C  pz        
+     5     -0.516763   1 C  pz               39     -0.513371   9 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.092046D+00
+              MO Center= -9.9D-01, -3.7D-01,  1.2D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      0.907607   4 H  s                22     -0.773396   4 H  s         
+    46     -0.679272  10 C  px               32      0.556647   6 C  py        
+    23     -0.493339   5 H  s                16     -0.436117   2 C  px        
+    20      0.413110   3 H  s                19     -0.410899   3 H  s         
+    31      0.407316   6 C  px               24      0.386086   5 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.138380D+00
+              MO Center=  1.8D-01, -6.4D-01,  3.0D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.333085   6 C  px               17     -1.194368   2 C  py        
+    37     -0.882118   8 H  s                35     -0.844249   7 H  s         
+    16      0.789959   2 C  px               22      0.711039   4 H  s         
+    34      0.664249   7 H  s                47     -0.653038  10 C  py        
+     7      0.585467   1 C  px               45      0.578914  10 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.140209D+00
+              MO Center= -3.8D-02,  4.3D-01, -4.5D-03, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.295100  10 C  py               50     -0.969983  11 H  s         
+    17      0.868560   2 C  py               22      0.833176   4 H  s         
+     7      0.726009   1 C  px               52     -0.699084  12 H  s         
+    32      0.652510   6 C  py               43     -0.614504  10 C  py        
+    36     -0.606423   8 H  s                37      0.543505   8 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.221099D+00
+              MO Center=  5.4D-01, -2.0D-01, -1.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.282502   2 C  py               45     -1.895583  10 C  s         
+    30      1.186736   6 C  s                47      1.185969  10 C  py        
+    15      0.870964   2 C  s                 6      0.852745   1 C  s         
+    32     -0.856622   6 C  py               13     -0.732748   2 C  py        
+     7      0.716148   1 C  px               33      0.607684   6 C  pz        
+
+ Vector   48  Occ=0.000000D+00  E= 1.460926D+00
+              MO Center= -1.0D-01,  4.5D-01, -8.4D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      2.631015  10 C  s                17     -1.297318   2 C  py        
+    41     -1.234657  10 C  s                16     -1.221716   2 C  px        
+    11     -0.820510   2 C  s                30      0.801400   6 C  s         
+    52     -0.740648  12 H  s                 2     -0.675189   1 C  s         
+    46      0.643675  10 C  px                7     -0.596195   1 C  px        
+
+ Vector   49  Occ=0.000000D+00  E= 1.494863D+00
+              MO Center=  1.8D-02,  7.7D-01, -1.7D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      4.139433   2 C  px               46     -2.595286  10 C  px        
+    30     -2.437682   6 C  s                 6      1.692771   1 C  s         
+    45      1.107108  10 C  s                50     -0.896263  11 H  s         
+    12     -0.780997   2 C  px                8      0.715588   1 C  py        
+    17     -0.708100   2 C  py               32     -0.708310   6 C  py        
+
+ Vector   50  Occ=0.000000D+00  E= 1.761384D+00
+              MO Center=  5.0D-01, -1.8D-01,  4.7D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.137203   6 C  s                 6      2.351771   1 C  s         
+    26     -1.531491   6 C  s                45     -1.504143  10 C  s         
+    15     -1.342814   2 C  s                17      1.012508   2 C  py        
+     2     -0.974016   1 C  s                41      0.786009  10 C  s         
+    32      0.659258   6 C  py               37     -0.614333   8 H  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.829432D+00
+              MO Center=  2.2D-01,  3.0D-01,  1.8D-02, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.663862   2 C  s                45     -3.655766  10 C  s         
+    30     -2.557332   6 C  s                11     -1.580776   2 C  s         
+    16      1.484072   2 C  px               17      1.290360   2 C  py        
+    47      1.177401  10 C  py                6      1.158808   1 C  s         
+    41      1.013061  10 C  s                32     -0.761262   6 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.040895D+00
+              MO Center= -5.0D-01, -5.7D-01,  2.9D-03, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.691625   1 C  s                15     -2.425071   2 C  s         
+    16      2.174091   2 C  px               30     -2.091149   6 C  s         
+     2     -1.654586   1 C  s                26      0.976211   6 C  s         
+    11      0.953220   2 C  s                 7      0.862829   1 C  px        
+    45      0.861900  10 C  s                32     -0.554006   6 C  py        
 
 
  center of mass
  --------------
- x =   0.04488792 y =  -0.03149579 z =   0.02374575
+ x =   0.04488793 y =  -0.03149578 z =   0.02374579
 
  moments of inertia (a.u.)
  ------------------
-         189.533276026572          -8.804689592578           7.547155137337
-          -8.804689592578         213.380725068071          18.890569412397
-           7.547155137337          18.890569412397         371.363818936149
+         189.533278050718          -8.804687341440           7.547152696777
+          -8.804687341440         213.380729954665          18.890572468792
+           7.547152696777          18.890572468792         371.363824139583
 
      Multipole analysis of the density
      ---------------------------------
@@ -4038,19 +5247,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.010252     -0.554510     -0.554510      1.098769
-     1   0 1 0     -0.284611      0.833346      0.833346     -1.951303
-     1   0 0 1      0.079113     -0.254799     -0.254799      0.588711
+     1   1 0 0     -0.010285     -0.554527     -0.554527      1.098769
+     1   0 1 0     -0.284258      0.833523      0.833523     -1.951303
+     1   0 0 1      0.078948     -0.254882     -0.254882      0.588712
 
-     2   2 0 0    -18.883081    -73.889298    -73.889298    128.895515
-     2   1 1 0      0.307626     -3.068326     -3.068326      6.444278
-     2   1 0 1      0.189297      2.728683      2.728683     -5.268069
-     2   0 2 0    -20.247007    -65.862344    -65.862344    111.477680
-     2   0 1 1     -0.407903      5.447259      5.447259    -11.302421
-     2   0 0 2    -20.582632    -17.630932    -17.630932     14.679233
+     2   2 0 0    -18.883408    -73.889462    -73.889462    128.895517
+     2   1 1 0      0.307783     -3.068247     -3.068247      6.444277
+     2   1 0 1      0.189211      2.728640      2.728640     -5.268068
+     2   0 2 0    -20.246743    -65.862212    -65.862212    111.477680
+     2   0 1 1     -0.407972      5.447225      5.447225    -11.302422
+     2   0 0 2    -20.582423    -17.630828    -17.630828     14.679233
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -4071,28 +5341,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.399469  -1.301810   0.252400   -0.005538  -0.004006  -0.006573
-   2 C       0.091299   0.099404   0.047925    0.042989  -0.057983  -0.039644
-   3 H      -2.798053  -2.305501  -1.477578    0.001845   0.007237   0.011234
-   4 H      -3.952274  -0.024346   0.616655    0.004905  -0.006876  -0.000445
-   5 H      -2.346579  -2.682708   1.763513   -0.000990   0.006518  -0.006948
-   6 C       2.365042  -1.363865   0.122225   -0.006708   0.002386   0.086408
-   7 H       2.494542  -2.747866   1.616972    0.003666   0.020998   0.012832
-   8 H       4.102428  -0.265606  -0.021504    0.001605  -0.002956  -0.003811
-   9 H       1.606059  -1.494255  -2.277190   -0.050504   0.046922  -0.049144
-  10 C       0.179841   2.600008  -0.298592   -0.001195  -0.008927  -0.015879
-  11 H      -1.415922   3.803833   0.050639    0.010642  -0.002857   0.012047
-  12 H       1.988288   3.562726  -0.426547   -0.000719  -0.000457  -0.000079
+   1 C      -2.399469  -1.301810   0.252400   -0.005540  -0.004006  -0.006571
+   2 C       0.091299   0.099404   0.047925    0.042992  -0.058007  -0.039636
+   3 H      -2.798053  -2.305501  -1.477578    0.001846   0.007238   0.011235
+   4 H      -3.952274  -0.024346   0.616655    0.004905  -0.006875  -0.000445
+   5 H      -2.346579  -2.682708   1.763513   -0.000989   0.006521  -0.006951
+   6 C       2.365042  -1.363865   0.122226   -0.006708   0.002389   0.086417
+   7 H       2.494542  -2.747866   1.616972    0.003665   0.021001   0.012824
+   8 H       4.102428  -0.265606  -0.021504    0.001606  -0.002955  -0.003812
+   9 H       1.606059  -1.494255  -2.277190   -0.050504   0.046922  -0.049146
+  10 C       0.179841   2.600008  -0.298592   -0.001196  -0.008923  -0.015888
+  11 H      -1.415922   3.803833   0.050639    0.010639  -0.002852   0.012051
+  12 H       1.988288   3.562726  -0.426547   -0.000714  -0.000453  -0.000079
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     2
- neb: final energy  -156.29358275516529     
+ neb: final energy  -156.29358262590659     
  neb: running bead                     3
 
                                  NWChem DFT Module
@@ -4102,6 +5372,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -4118,9 +5398,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -4149,7 +5429,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -4161,331 +5441,575 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:     21.7
-   Time prior to 1st pass:     21.7
+   Time after variat. SCF:      5.9
+   Time prior to 1st pass:      5.9
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 216101
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.965D+05 #integrals = 8.935D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1152451
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
- Grid integrated density:      31.999959824415
+ Grid integrated density:      31.999959823785
  Requested integration accuracy:   0.10E-05
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12226574
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.61            85606916
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.1715589056 -2.78D+02  2.01D-05  1.05D-06    22.3
- Grid integrated density:      31.999959821840
+ d= 0,ls=0.0,diis     1   -156.1715587722 -2.78D+02  2.02D-05  1.05D-06     6.0
+ Grid integrated density:      31.999959821155
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     2   -156.1715590555 -1.50D-07  7.63D-06  8.16D-08    22.6
- Grid integrated density:      31.999959822601
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     3   -156.1715590562 -7.52D-10  4.76D-06  7.70D-08    22.9
- Grid integrated density:      31.999959822353
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     4   -156.1715590666 -1.04D-08  1.42D-06  8.52D-10    23.2
- Grid integrated density:      31.999959822404
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     5   -156.1715590663  2.31D-10  9.72D-07  2.28D-09    23.5
- Grid integrated density:      31.999959822414
- Requested integration accuracy:   0.10E-05
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.1715590667 -3.63D-10  9.15D-08  2.71D-11    23.8
- Grid integrated density:      31.999959822407
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     7   -156.1715590667 -3.75D-12  2.59D-08  6.41D-13    24.1
+ d= 0,ls=0.0,diis     2   -156.1715589224 -1.50D-07  7.46D-06  8.14D-08     6.0
 
 
-         Total DFT energy =     -156.171559066702
-      One electron energy =     -449.295119246774
-           Coulomb energy =      195.895031493376
-    Exchange-Corr. energy =      -24.573277643570
- Nuclear repulsion energy =      121.801806330267
+         Total DFT energy =     -156.171558922430
+      One electron energy =     -449.294463263249
+           Coulomb energy =      195.894343351627
+    Exchange-Corr. energy =      -24.573245062522
+ Nuclear repulsion energy =      121.801806051714
 
- Numeric. integr. density =       31.999959822407
+ Numeric. integr. density =       31.999959821155
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.008653D+01
+ Vector    1  Occ=2.000000D+00  E=-1.016995D+01
+              MO Center=  9.2D-02, -2.5D-02,  4.8D-02, r^2= 2.9D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.986595   2 C  s                11      0.114925   2 C  s         
+    15     -0.111753   2 C  s                30      0.030884   6 C  s         
+    45      0.030890  10 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.012232D+01
+              MO Center= -1.2D+00, -7.4D-01,  1.5D-01, r^2= 2.9D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.986272   1 C  s                 2      0.112870   1 C  s         
+     6     -0.096319   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.008698D+01
+              MO Center=  1.2D+00, -5.7D-01,  2.2D-01, r^2= 4.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.950434   6 C  s                40     -0.261264  10 C  s         
+    26      0.104206   6 C  s                30     -0.079322   6 C  s         
+    41     -0.029576  10 C  s                45      0.025028  10 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.008654D+01
               MO Center=  2.1D-01,  1.1D+00, -2.9D-01, r^2= 4.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.950070  10 C  s                25      0.262025   6 C  s         
+    40      0.950357  10 C  s                25      0.260984   6 C  s         
+    41      0.103639  10 C  s                45     -0.077394  10 C  s         
+    26      0.027531   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.454371D-01
+ Vector    5  Occ=2.000000D+00  E=-8.454663D-01
               MO Center=  1.0D-01, -4.7D-02, -4.0D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468324   2 C  s                 6      0.195075   1 C  s         
-    10     -0.180101   2 C  s                11      0.173530   2 C  s         
+    15      0.468361   2 C  s                 6      0.195047   1 C  s         
+    10     -0.180109   2 C  s                11      0.173544   2 C  s         
+    30      0.137011   6 C  s                45      0.136428  10 C  s         
+    26      0.099244   6 C  s                41      0.099063  10 C  s         
+    25     -0.093182   6 C  s                40     -0.092988  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.088425D-01
+ Vector    6  Occ=2.000000D+00  E=-7.088551D-01
               MO Center= -7.4D-01, -4.8D-01,  8.8D-02, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.562634   1 C  s                 1     -0.186118   1 C  s         
-     2      0.176984   1 C  s                30     -0.163310   6 C  s         
-    45     -0.161852  10 C  s                12     -0.155608   2 C  px        
+     6      0.562632   1 C  s                 1     -0.186119   1 C  s         
+     2      0.176985   1 C  s                30     -0.163302   6 C  s         
+    45     -0.161841  10 C  s                12     -0.155628   2 C  px        
+    19      0.113371   3 H  s                21      0.110178   4 H  s         
+    23      0.110100   5 H  s                15     -0.101467   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.630809D-01
+ Vector    7  Occ=2.000000D+00  E=-6.630994D-01
               MO Center=  5.0D-01,  2.1D-01,  7.2D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.388995   6 C  s                45     -0.389172  10 C  s         
-    13     -0.206667   2 C  py               26      0.150815   6 C  s         
-    41     -0.151080  10 C  s         
+    30      0.388981   6 C  s                45     -0.389158  10 C  s         
+    13     -0.206694   2 C  py               26      0.150814   6 C  s         
+    41     -0.151080  10 C  s                25     -0.149072   6 C  s         
+    40      0.149334  10 C  s                12      0.115922   2 C  px        
+    34      0.100091   7 H  s                49     -0.099989  11 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.286643D-01
+ Vector    8  Occ=2.000000D+00  E=-5.286751D-01
               MO Center=  3.5D-01,  1.2D-01,  6.7D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.489346   2 C  s                30     -0.312205   6 C  s         
-    45     -0.312203  10 C  s                 6     -0.167760   1 C  s         
-    43     -0.158797  10 C  py        
+    15      0.489357   2 C  s                30     -0.312212   6 C  s         
+    45     -0.312209  10 C  s                 6     -0.167786   1 C  s         
+    43     -0.158787  10 C  py                3      0.140653   1 C  px        
+    27     -0.137437   6 C  px               36     -0.113065   8 H  s         
+    51     -0.112964  12 H  s                34     -0.109551   7 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.778844D-01
+ Vector    9  Occ=2.000000D+00  E=-4.779000D-01
               MO Center= -1.7D-01, -2.1D-01, -6.6D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.173126   2 C  px               16     -0.169385   2 C  px        
-     3      0.162326   1 C  px               14      0.154968   2 C  pz        
+    12     -0.173144   2 C  px               16     -0.169408   2 C  px        
+     3      0.162328   1 C  px               14      0.154988   2 C  pz        
+    42     -0.147540  10 C  px               19     -0.145853   3 H  s         
+     4      0.128531   1 C  py               18      0.128147   2 C  pz        
+     6     -0.127365   1 C  s                 5      0.123489   1 C  pz        
 
- Vector   10  Occ=2.000000D+00  E=-4.508014D-01
-              MO Center=  3.3D-02, -3.7D-02,  1.2D-01, r^2= 3.5D+00
+ Vector   10  Occ=2.000000D+00  E=-4.508138D-01
+              MO Center=  3.4D-02, -3.7D-02,  1.2D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.206870   1 C  py               27      0.202623   6 C  px        
-    13      0.191136   2 C  py               43     -0.177006  10 C  py        
-    30      0.169235   6 C  s                45     -0.169491  10 C  s         
-    17      0.154439   2 C  py        
+     4      0.206845   1 C  py               27      0.202636   6 C  px        
+    13      0.191157   2 C  py               43     -0.177026  10 C  py        
+    30      0.169270   6 C  s                45     -0.169527  10 C  s         
+    17      0.154466   2 C  py                8      0.146774   1 C  py        
+    23     -0.129390   5 H  s                21      0.127962   4 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.380442D-01
+ Vector   11  Occ=2.000000D+00  E=-4.380566D-01
               MO Center= -5.6D-01, -3.8D-01,  6.7D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.275257   1 C  pz                9      0.212778   1 C  pz        
+     5      0.275239   1 C  pz                9      0.212764   1 C  pz        
+    19     -0.149348   3 H  s                28      0.148553   6 C  py        
+    12      0.133961   2 C  px               20     -0.132580   3 H  s         
+    21      0.115490   4 H  s                23      0.113391   5 H  s         
+    14      0.111269   2 C  pz               43     -0.110479  10 C  py        
 
- Vector   12  Occ=2.000000D+00  E=-3.808241D-01
+ Vector   12  Occ=2.000000D+00  E=-3.808380D-01
               MO Center= -5.8D-01, -3.4D-01,  2.5D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.247205   1 C  py               13     -0.212076   2 C  py        
-     8      0.204092   1 C  py               43      0.200895  10 C  py        
-    27     -0.184088   6 C  px               21      0.181281   4 H  s         
-    23     -0.182017   5 H  s                22      0.176545   4 H  s         
-    24     -0.177234   5 H  s         
+     4      0.247216   1 C  py               13     -0.212073   2 C  py        
+     8      0.204102   1 C  py               43      0.200892  10 C  py        
+    27     -0.184056   6 C  px               21      0.181286   4 H  s         
+    23     -0.182022   5 H  s                22      0.176547   4 H  s         
+    24     -0.177236   5 H  s                17     -0.143540   2 C  py        
 
- Vector   13  Occ=2.000000D+00  E=-3.610052D-01
+ Vector   13  Occ=2.000000D+00  E=-3.610192D-01
               MO Center= -1.2D-01, -2.7D-01, -2.8D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.248744   9 H  s                 5      0.209827   1 C  pz        
-    19     -0.183348   3 H  s                20     -0.179675   3 H  s         
-     9      0.177452   1 C  pz               14     -0.167819   2 C  pz        
-    18     -0.159173   2 C  pz               38      0.157995   9 H  s         
+    39      0.248689   9 H  s                 5      0.209839   1 C  pz        
+    19     -0.183364   3 H  s                20     -0.179687   3 H  s         
+     9      0.177468   1 C  pz               14     -0.167813   2 C  pz        
+    18     -0.159165   2 C  pz               38      0.157967   9 H  s         
+    44     -0.149880  10 C  pz               12     -0.136190   2 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.589072D-01
+ Vector   14  Occ=2.000000D+00  E=-3.589137D-01
               MO Center=  6.6D-01,  3.3D-01,  1.0D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.252985  10 C  px               28      0.231225   6 C  py        
-    46     -0.195945  10 C  px               34     -0.183824   7 H  s         
-    49      0.183643  11 H  s                35     -0.182207   7 H  s         
-    50      0.179908  11 H  s                32      0.172094   6 C  py        
+    42     -0.252994  10 C  px               28      0.231202   6 C  py        
+    46     -0.195951  10 C  px               34     -0.183816   7 H  s         
+    49      0.183634  11 H  s                35     -0.182190   7 H  s         
+    50      0.179898  11 H  s                32      0.172081   6 C  py        
+    29     -0.145045   6 C  pz               51     -0.143827  12 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.478965D-01
+ Vector   15  Occ=2.000000D+00  E=-3.479085D-01
               MO Center=  2.9D-01,  8.6D-02,  9.8D-03, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.216287   1 C  px               42      0.192049  10 C  px        
-    12     -0.189484   2 C  px                7      0.173427   1 C  px        
-    52      0.170406  12 H  s                37      0.169489   8 H  s         
-    46      0.160914  10 C  px               27      0.158541   6 C  px        
-     6      0.155197   1 C  s         
+     3      0.216256   1 C  px               42      0.192063  10 C  px        
+    12     -0.189454   2 C  px                7      0.173401   1 C  px        
+    52      0.170393  12 H  s                37      0.169471   8 H  s         
+    46      0.160927  10 C  px               27      0.158524   6 C  px        
+     6      0.155185   1 C  s                51      0.149395  12 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-1.466716D-01
+ Vector   16  Occ=2.000000D+00  E=-1.466806D-01
               MO Center=  6.8D-01,  2.5D-01, -1.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.468976  10 C  pz               33     -0.412281   6 C  pz        
-    44      0.337217  10 C  pz               29     -0.275512   6 C  pz        
-    32     -0.240466   6 C  py               28     -0.205939   6 C  py        
+    48      0.468972  10 C  pz               33     -0.412282   6 C  pz        
+    44      0.337218  10 C  pz               29     -0.275517   6 C  pz        
+    32     -0.240465   6 C  py               28     -0.205938   6 C  py        
+    30      0.101387   6 C  s                45     -0.100925  10 C  s         
+    42      0.078218  10 C  px               46      0.077053  10 C  px        
 
- Vector   17  Occ=0.000000D+00  E=-6.467727D-02
+ Vector   17  Occ=0.000000D+00  E=-6.468084D-02
               MO Center=  5.0D-01, -8.7D-02, -9.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.906075   9 H  s                38      0.284101   9 H  s         
-    18      0.269435   2 C  pz               48      0.253602  10 C  pz        
-    33      0.241143   6 C  pz               30     -0.223928   6 C  s         
-    45     -0.223299  10 C  s                29      0.192167   6 C  pz        
-    44      0.184658  10 C  pz               15     -0.182796   2 C  s         
+    39      0.906099   9 H  s                38      0.284108   9 H  s         
+    18      0.269464   2 C  pz               48      0.253573  10 C  pz        
+    33      0.241115   6 C  pz               30     -0.223916   6 C  s         
+    45     -0.223288  10 C  s                29      0.192152   6 C  pz        
+    44      0.184642  10 C  pz               15     -0.182785   2 C  s         
 
- Vector   18  Occ=0.000000D+00  E= 3.006361D-02
-              MO Center=  2.4D-01, -8.2D-03, -1.8D-01, r^2= 2.9D+00
+ Vector   18  Occ=0.000000D+00  E= 3.004285D-02
+              MO Center=  2.4D-01, -8.1D-03, -1.8D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.741113   2 C  pz               20      0.405508   3 H  s         
-    48     -0.394302  10 C  pz               14      0.384050   2 C  pz        
-    33     -0.352036   6 C  pz               39      0.340890   9 H  s         
-    30      0.316576   6 C  s                45      0.317766  10 C  s         
-    15     -0.278383   2 C  s                32     -0.215589   6 C  py        
+    18      0.741077   2 C  pz               20      0.405448   3 H  s         
+    48     -0.394326  10 C  pz               14      0.384059   2 C  pz        
+    33     -0.352059   6 C  pz               39      0.340833   9 H  s         
+    30      0.316553   6 C  s                45      0.317743  10 C  s         
+    15     -0.278336   2 C  s                32     -0.215594   6 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.342986D-01
+ Vector   19  Occ=0.000000D+00  E= 1.342957D-01
               MO Center= -4.9D-01, -2.9D-01,  2.6D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.669109   1 C  s                22     -0.917083   4 H  s         
-    24     -0.920953   5 H  s                37     -0.649897   8 H  s         
-    52     -0.648672  12 H  s                20     -0.620589   3 H  s         
-    30      0.558369   6 C  s                45      0.556779  10 C  s         
-    47      0.461704  10 C  py               31      0.444229   6 C  px        
+     6      1.669136   1 C  s                22     -0.917099   4 H  s         
+    24     -0.920972   5 H  s                37     -0.649893   8 H  s         
+    52     -0.648666  12 H  s                20     -0.620565   3 H  s         
+    30      0.558345   6 C  s                45      0.556749  10 C  s         
+    47      0.461701  10 C  py               31      0.444231   6 C  px        
 
- Vector   20  Occ=0.000000D+00  E= 1.677810D-01
+ Vector   20  Occ=0.000000D+00  E= 1.677748D-01
               MO Center= -1.1D+00, -5.4D-01,  5.1D-01, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.233482   4 H  s                24     -1.227010   5 H  s         
-     8     -0.959677   1 C  py                7      0.542526   1 C  px        
-    35     -0.491508   7 H  s                50      0.488577  11 H  s         
-    32     -0.377068   6 C  py               46      0.345447  10 C  px        
-    52     -0.306735  12 H  s                37      0.300352   8 H  s         
+    22      1.233464   4 H  s                24     -1.227014   5 H  s         
+     8     -0.959692   1 C  py                7      0.542477   1 C  px        
+    35     -0.491544   7 H  s                50      0.488517  11 H  s         
+    32     -0.377099   6 C  py               46      0.345396  10 C  px        
+    52     -0.306685  12 H  s                37      0.300406   8 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.691508D-01
+ Vector   21  Occ=0.000000D+00  E= 1.691424D-01
               MO Center=  4.5D-01,  2.0D-01,  1.2D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.830910   8 H  s                52      0.828914  12 H  s         
-    35     -0.766917   7 H  s                50     -0.763482  11 H  s         
-     7     -0.717897   1 C  px               46     -0.665473  10 C  px        
-    15      0.552462   2 C  s                32     -0.450645   6 C  py        
-     8     -0.417060   1 C  py               31     -0.394509   6 C  px        
+    37      0.830766   8 H  s                52      0.828805  12 H  s         
+    35     -0.766958   7 H  s                50     -0.763580  11 H  s         
+     7     -0.718018   1 C  px               46     -0.665428  10 C  px        
+    15      0.552663   2 C  s                32     -0.450590   6 C  py        
+     8     -0.417020   1 C  py               31     -0.394422   6 C  px        
 
- Vector   22  Occ=0.000000D+00  E= 1.868562D-01
+ Vector   22  Occ=0.000000D+00  E= 1.868508D-01
               MO Center= -3.7D-01, -3.6D-01, -2.3D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.749638   1 C  s                20     -1.284050   3 H  s         
-    30     -0.776577   6 C  s                45     -0.773368  10 C  s         
-    50      0.722933  11 H  s                15     -0.717050   2 C  s         
-    35      0.716777   7 H  s                 9     -0.554473   1 C  pz        
-    37      0.529631   8 H  s                52      0.522667  12 H  s         
+     6      1.749639   1 C  s                20     -1.284186   3 H  s         
+    30     -0.776540   6 C  s                45     -0.773315  10 C  s         
+    50      0.722758  11 H  s                15     -0.717036   2 C  s         
+    35      0.716610   7 H  s                 9     -0.554551   1 C  pz        
+    37      0.529769   8 H  s                52      0.522796  12 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.069994D-01
-              MO Center= -8.8D-01, -6.2D-01, -6.0D-03, r^2= 4.9D+00
+ Vector   23  Occ=0.000000D+00  E= 2.069939D-01
+              MO Center= -8.8D-01, -6.2D-01, -5.9D-03, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.293408   3 H  s                 9      1.211350   1 C  pz        
-    22     -0.906592   4 H  s                24     -0.906596   5 H  s         
-    30     -0.842088   6 C  s                45     -0.788627  10 C  s         
-    15      0.633733   2 C  s                35      0.440973   7 H  s         
-    37      0.424861   8 H  s                50      0.411125  11 H  s         
+    20      1.293343   3 H  s                 9      1.211310   1 C  pz        
+    22     -0.906594   4 H  s                24     -0.906599   5 H  s         
+    30     -0.842186   6 C  s                45     -0.788670  10 C  s         
+    15      0.633717   2 C  s                35      0.441038   7 H  s         
+    37      0.424917   8 H  s                50      0.411160  11 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.128065D-01
+ Vector   24  Occ=0.000000D+00  E= 2.128023D-01
               MO Center=  9.6D-01,  5.4D-01,  2.0D-01, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -1.682236  10 C  s                30      1.657182   6 C  s         
-    52      1.001484  12 H  s                37     -0.987212   8 H  s         
-    50      0.948530  11 H  s                35     -0.936318   7 H  s         
-    17      0.447764   2 C  py               47     -0.301813  10 C  py        
-    33      0.272521   6 C  pz               16     -0.247582   2 C  px        
+    45     -1.682290  10 C  s                30      1.657200   6 C  s         
+    52      1.001469  12 H  s                37     -0.987173   8 H  s         
+    50      0.948552  11 H  s                35     -0.936318   7 H  s         
+    17      0.447816   2 C  py               47     -0.301784  10 C  py        
+    33      0.272516   6 C  pz               16     -0.247605   2 C  px        
 
- Vector   25  Occ=0.000000D+00  E= 2.550353D-01
+ Vector   25  Occ=0.000000D+00  E= 2.550310D-01
               MO Center=  4.2D-01,  2.2D-01,  2.9D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.079355   7 H  s                50     -1.057750  11 H  s         
-    37     -0.919082   8 H  s                52      0.912662  12 H  s         
-    46     -0.899680  10 C  px               32      0.808856   6 C  py        
-    22      0.713376   4 H  s                24     -0.707639   5 H  s         
-     8     -0.614535   1 C  py               33     -0.456509   6 C  pz        
+    35      1.079376   7 H  s                50     -1.057709  11 H  s         
+    37     -0.919091   8 H  s                52      0.912637  12 H  s         
+    46     -0.899635  10 C  px               32      0.808862   6 C  py        
+    22      0.713390   4 H  s                24     -0.707636   5 H  s         
+     8     -0.614580   1 C  py               33     -0.456518   6 C  pz        
 
- Vector   26  Occ=0.000000D+00  E= 2.604479D-01
+ Vector   26  Occ=0.000000D+00  E= 2.604291D-01
               MO Center= -4.1D-01, -2.4D-01,  2.1D-01, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.829486   2 C  s                 6     -1.283422   1 C  s         
-     7     -1.119806   1 C  px               30     -0.774569   6 C  s         
-    45     -0.772936  10 C  s                31      0.761593   6 C  px        
-    16     -0.737027   2 C  px                8     -0.666274   1 C  py        
-    50      0.630189  11 H  s                46      0.609455  10 C  px        
+    15      2.829390   2 C  s                 6     -1.283336   1 C  s         
+     7     -1.119751   1 C  px               30     -0.774600   6 C  s         
+    45     -0.772956  10 C  s                31      0.761583   6 C  px        
+    16     -0.736944   2 C  px                8     -0.666211   1 C  py        
+    50      0.630299  11 H  s                46      0.609526  10 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.765513D-01
+ Vector   27  Occ=0.000000D+00  E= 3.765363D-01
               MO Center=  5.3D-01,  2.1D-01,  3.8D-03, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.493518   2 C  s                16      2.310857   2 C  px        
-    30     -1.646093   6 C  s                45     -1.644973  10 C  s         
-    47      1.531277  10 C  py               32     -1.500846   6 C  py        
-    17      1.199121   2 C  py                7      0.970086   1 C  px        
-     6      0.908128   1 C  s                46     -0.899226  10 C  px        
+    15      2.493489   2 C  s                16      2.310766   2 C  px        
+    30     -1.646055   6 C  s                45     -1.644926  10 C  s         
+    47      1.531242  10 C  py               32     -1.500823   6 C  py        
+    17      1.199060   2 C  py                7      0.970041   1 C  px        
+     6      0.908061   1 C  s                46     -0.899225  10 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 4.282634D-01
+ Vector   28  Occ=0.000000D+00  E= 4.282471D-01
               MO Center=  5.5D-01,  2.1D-01, -1.7D-02, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.705842   2 C  py               31     -2.050028   6 C  px        
-    47      1.903725  10 C  py               30      1.866363   6 C  s         
-    45     -1.870187  10 C  s                16     -1.522694   2 C  px        
-    18     -0.818010   2 C  pz               37      0.815120   8 H  s         
-    52     -0.815323  12 H  s                 8     -0.779248   1 C  py        
+    17      2.705742   2 C  py               31     -2.049980   6 C  px        
+    47      1.903678  10 C  py               30      1.866272   6 C  s         
+    45     -1.870106  10 C  s                16     -1.522630   2 C  px        
+    18     -0.817979   2 C  pz               37      0.815146   8 H  s         
+    52     -0.815347  12 H  s                 8     -0.779226   1 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.471765D-01
+ Vector   29  Occ=0.000000D+00  E= 6.471663D-01
               MO Center= -4.1D-01, -3.0D-01,  8.2D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.582137   1 C  py                4     -0.428094   1 C  py        
-    27     -0.416549   6 C  px               21     -0.384306   4 H  s         
-    23      0.385681   5 H  s                43      0.349425  10 C  py        
-     7     -0.329297   1 C  px               31      0.325758   6 C  px        
-    42      0.248694  10 C  px               46     -0.244677  10 C  px        
+     8      0.582108   1 C  py                4     -0.428088   1 C  py        
+    27     -0.416552   6 C  px               21     -0.384303   4 H  s         
+    23      0.385677   5 H  s                43      0.349424  10 C  py        
+     7     -0.329285   1 C  px               31      0.325760   6 C  px        
+    42      0.248694  10 C  px               46     -0.244665  10 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.720368D-01
+              MO Center= -4.7D-01, -3.7D-01, -5.0D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.810289   1 C  px                9     -0.615015   1 C  pz        
+     3     -0.594312   1 C  px               32     -0.557148   6 C  py        
+    46     -0.541450  10 C  px               16      0.373030   2 C  px        
+    39      0.369506   9 H  s                28      0.358571   6 C  py        
+     5      0.349038   1 C  pz               42      0.343396  10 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.083944D-01
+              MO Center= -7.1D-01, -4.1D-01,  2.7D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.738128   1 C  pz                7      0.714311   1 C  px        
+     8      0.625752   1 C  py               19      0.444773   3 H  s         
+     3     -0.439380   1 C  px               14     -0.427026   2 C  pz        
+     5     -0.401579   1 C  pz               15     -0.396975   2 C  s         
+     4     -0.368894   1 C  py               16      0.329194   2 C  px        
+
+ Vector   32  Occ=0.000000D+00  E= 7.460681D-01
+              MO Center=  3.8D-01,  1.9D-03, -3.8D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.040390   9 H  s                18      0.706710   2 C  pz        
+    16     -0.607733   2 C  px               31      0.565587   6 C  px        
+    47      0.563994  10 C  py                7     -0.546800   1 C  px        
+    38     -0.532475   9 H  s                14     -0.525012   2 C  pz        
+    43     -0.414063  10 C  py               15      0.367289   2 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.792119D-01
+              MO Center=  1.8D-01,  3.8D-02,  8.2D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.974667   1 C  pz               39     -0.543989   9 H  s         
+    18     -0.455545   2 C  pz               38      0.402593   9 H  s         
+    44      0.395724  10 C  pz                5     -0.383592   1 C  pz        
+    19      0.368770   3 H  s                28      0.332579   6 C  py        
+    36      0.313307   8 H  s                51      0.312708  12 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 7.896174D-01
+              MO Center=  6.5D-01,  2.2D-01, -1.6D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.727717  10 C  pz               48     -0.697952  10 C  pz        
+    29     -0.572221   6 C  pz               33      0.552300   6 C  pz        
+    32      0.454962   6 C  py               28     -0.444032   6 C  py        
+    17     -0.401155   2 C  py                8      0.326598   1 C  py        
+    45      0.249067  10 C  s                30     -0.246937   6 C  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.036180D-01
+              MO Center=  6.9D-01,  2.6D-01, -1.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.922739   6 C  pz               18     -0.831126   2 C  pz        
+    48      0.795519  10 C  pz               29     -0.619059   6 C  pz        
+    44     -0.537073  10 C  pz               47      0.494013  10 C  py        
+    17     -0.468032   2 C  py               15      0.435310   2 C  s         
+    16     -0.381126   2 C  px               14      0.373917   2 C  pz        
+
+ Vector   36  Occ=0.000000D+00  E= 8.608052D-01
+              MO Center=  6.3D-01,  3.3D-01,  2.4D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.911390   2 C  py               47      0.887358  10 C  py        
+    31     -0.721644   6 C  px               13     -0.556173   2 C  py        
+    16     -0.536554   2 C  px               34      0.495224   7 H  s         
+    49     -0.495000  11 H  s                33     -0.448314   6 C  pz        
+    36      0.369793   8 H  s                43     -0.368261  10 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.634612D-01
+              MO Center= -9.4D-02, -1.0D-01,  9.0D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.181008   2 C  px                7      0.809008   1 C  px        
+    12     -0.668866   2 C  px               47      0.655657  10 C  py        
+    18     -0.644976   2 C  pz               31      0.572876   6 C  px        
+     8      0.523336   1 C  py               17      0.491645   2 C  py        
+    27     -0.357937   6 C  px               43     -0.349253  10 C  py        
+
+ Vector   38  Occ=0.000000D+00  E= 9.329690D-01
+              MO Center= -5.4D-01, -4.0D-01, -4.7D-03, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.985291   2 C  py                8     -1.698671   1 C  py        
+    30      1.388965   6 C  s                45     -1.358233  10 C  s         
+    16     -1.219329   2 C  px                7      0.960841   1 C  px        
+    24     -0.906449   5 H  s                22      0.877585   4 H  s         
+     4      0.640060   1 C  py               18     -0.629825   2 C  pz        
+
+ Vector   39  Occ=0.000000D+00  E= 9.390102D-01
+              MO Center=  2.1D-01, -5.3D-02, -3.0D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -0.806025   9 H  s                16      0.744506   2 C  px        
+    17      0.692968   2 C  py               38      0.686645   9 H  s         
+     6      0.587255   1 C  s                15      0.585504   2 C  s         
+    32     -0.537170   6 C  py               46     -0.494757  10 C  px        
+    49     -0.477789  11 H  s                34     -0.460146   7 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 1.009185D+00
+              MO Center=  1.9D-01, -3.6D-03, -5.3D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.077977  10 C  px               16     -1.014475   2 C  px        
+     9     -0.977773   1 C  pz               37     -0.864432   8 H  s         
+    52     -0.861843  12 H  s                20     -0.843903   3 H  s         
+    32      0.834361   6 C  py                6     -0.737251   1 C  s         
+    35      0.660173   7 H  s                50      0.657417  11 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.054086D+00
+              MO Center= -3.2D-01, -3.2D-01, -1.8D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.056045   3 H  s                46      1.013770  10 C  px        
+    16     -0.900166   2 C  px               32      0.895658   6 C  py        
+    35      0.790466   7 H  s                50      0.788162  11 H  s         
+     6     -0.741070   1 C  s                19     -0.702601   3 H  s         
+     9      0.608211   1 C  pz               17     -0.610739   2 C  py        
+
+ Vector   42  Occ=0.000000D+00  E= 1.067716D+00
+              MO Center=  1.4D-01,  5.6D-02,  2.3D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.278580  10 C  px               35     -1.005075   7 H  s         
+    50      1.006680  11 H  s                32     -0.972573   6 C  py        
+    37      0.920972   8 H  s                52     -0.921945  12 H  s         
+    24      0.785417   5 H  s                22     -0.778310   4 H  s         
+     8      0.681277   1 C  py               31     -0.668988   6 C  px        
+
+ Vector   43  Occ=0.000000D+00  E= 1.087685D+00
+              MO Center= -8.7D-01, -5.5D-01,  1.7D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.743584   3 H  s                24     -0.737458   5 H  s         
+    22     -0.719897   4 H  s                18      0.680780   2 C  pz        
+    23      0.624622   5 H  s                21      0.599387   4 H  s         
+    19     -0.510419   3 H  s                17      0.465963   2 C  py        
+    16      0.461156   2 C  px                5     -0.449145   1 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.090374D+00
+              MO Center= -8.6D-01, -4.7D-01,  2.7D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      0.991005  10 C  px               21     -0.781447   4 H  s         
+    23      0.759891   5 H  s                32     -0.698429   6 C  py        
+    22      0.622841   4 H  s                31     -0.602294   6 C  px        
+    24     -0.596899   5 H  s                37      0.578016   8 H  s         
+    52     -0.580716  12 H  s                42     -0.465950  10 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.140371D+00
+              MO Center=  1.2D+00,  5.6D-01, -5.6D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.306852  10 C  py               17      1.200849   2 C  py        
+    31     -0.925998   6 C  px               37      0.910187   8 H  s         
+    52     -0.908102  12 H  s                32      0.843695   6 C  py        
+    36     -0.727225   8 H  s                51      0.724642  12 H  s         
+    35      0.718384   7 H  s                50     -0.716786  11 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.156717D+00
+              MO Center= -3.6D-01, -2.4D-01,  1.7D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.186854   2 C  px                7      0.893690   1 C  px        
+    17      0.774213   2 C  py               22      0.725635   4 H  s         
+    24      0.727714   5 H  s                47      0.689144  10 C  py        
+    15      0.660980   2 C  s                31      0.600979   6 C  px        
+    35     -0.580799   7 H  s                50     -0.576985  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.226923D+00
+              MO Center=  1.9D-01,  8.5D-03, -2.3D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.815561   2 C  py               30      1.604173   6 C  s         
+    45     -1.606040  10 C  s                16     -1.580194   2 C  px        
+    31     -1.415143   6 C  px               46      1.328934  10 C  px        
+    18     -0.852597   2 C  pz               47      0.755280  10 C  py        
+    34     -0.694279   7 H  s                49      0.693379  11 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.460488D+00
+              MO Center=  1.7D-01, -2.2D-02, -9.5D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      3.438655   2 C  px                6      1.835563   1 C  s         
+    17      1.685444   2 C  py               46     -1.498806  10 C  px        
+    32     -1.296685   6 C  py               30     -1.098283   6 C  s         
+    45     -1.095472  10 C  s                18     -0.815481   2 C  pz        
+     7      0.736812   1 C  px               33      0.725335   6 C  pz        
+
+ Vector   49  Occ=0.000000D+00  E= 1.495158D+00
+              MO Center=  3.3D-01,  7.6D-02, -5.7D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.711158   6 C  s                45      1.714367  10 C  s         
+     6      1.323064   1 C  s                26     -1.102386   6 C  s         
+    41     -1.103720  10 C  s                 2     -0.731373   1 C  s         
+    18     -0.652881   2 C  pz               11     -0.532435   2 C  s         
+    37     -0.516209   8 H  s                52     -0.517335  12 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.671161D+00
+              MO Center=  7.1D-01,  3.3D-01,  7.7D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.358710   6 C  s                45     -3.347810  10 C  s         
+    17      1.815566   2 C  py               26     -1.383691   6 C  s         
+    41      1.380700  10 C  s                16     -1.026815   2 C  px        
+    31     -0.731295   6 C  px               47      0.697702  10 C  py        
+    18     -0.549514   2 C  pz               35     -0.462580   7 H  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.889715D+00
+              MO Center= -3.9D-01, -3.0D-01,  3.7D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.213767   1 C  s                30     -2.749034   6 C  s         
+    45     -2.755538  10 C  s                16      2.734387   2 C  px        
+    15      2.326686   2 C  s                 2     -1.586254   1 C  s         
+    17      1.442360   2 C  py               32     -0.956101   6 C  py        
+    47      0.869049  10 C  py               11     -0.743444   2 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.077319D+00
+              MO Center= -2.1D-01, -2.4D-01, -1.0D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.435528   2 C  s                 6     -3.158320   1 C  s         
+    11     -1.864724   2 C  s                30     -1.818015   6 C  s         
+    45     -1.819979  10 C  s                 2      1.149386   1 C  s         
+     7     -0.635535   1 C  px               47      0.600303  10 C  py        
+    38     -0.512849   9 H  s                32     -0.485366   6 C  py        
 
 
  center of mass
  --------------
- x =   0.08810684 y =  -0.10817833 z =   0.04683516
+ x =   0.08810683 y =  -0.10817832 z =   0.04683516
 
  moments of inertia (a.u.)
  ------------------
-         188.613914437353         -16.131438091651          -3.867061469532
-         -16.131438091651         218.358529543511          40.265543944307
-          -3.867061469532          40.265543944307         355.741021955373
+         188.613915674633         -16.131437691526          -3.867061227444
+         -16.131437691526         218.358530632040          40.265544468190
+          -3.867061227444          40.265544468190         355.741023713851
 
      Multipole analysis of the density
      ---------------------------------
@@ -4494,19 +6018,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.382769     -1.291835     -1.291835      2.200901
-     1   0 1 0     -0.258906      1.823945      1.823945     -3.906795
-     1   0 0 1     -0.134419     -0.655968     -0.655968      1.177517
+     1   1 0 0     -0.382700     -1.291800     -1.291800      2.200901
+     1   0 1 0     -0.258916      1.823940      1.823940     -3.906795
+     1   0 0 1     -0.134683     -0.656100     -0.656100      1.177517
 
-     2   2 0 0    -19.828205    -72.599916    -72.599916    125.371627
-     2   1 1 0      1.123345     -5.124626     -5.124626     11.372596
-     2   1 0 1     -0.506821     -1.130958     -1.130958      1.755096
-     2   0 2 0    -21.205698    -63.102573    -63.102573    104.999448
-     2   0 1 1      0.363859     12.519092     12.519092    -24.674324
-     2   0 0 2    -19.909154    -20.508703    -20.508703     21.108251
+     2   2 0 0    -19.827276    -72.599452    -72.599452    125.371627
+     2   1 1 0      1.123441     -5.124577     -5.124577     11.372596
+     2   1 0 1     -0.507010     -1.131053     -1.131053      1.755096
+     2   0 2 0    -21.204952    -63.102200    -63.102200    104.999449
+     2   0 1 1      0.363789     12.519057     12.519057    -24.674325
+     2   0 0 2    -19.908456    -20.508354    -20.508354     21.108251
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -4527,28 +6112,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.341956  -1.404053   0.283817    0.001532  -0.002452  -0.011319
-   2 C       0.173393  -0.046806   0.091139    0.019589   0.018570   0.027372
-   3 H      -2.846692  -2.219464  -1.502142    0.003700   0.005733   0.012325
-   4 H      -3.836348  -0.131250   0.827362    0.006844  -0.009356  -0.002812
-   5 H      -2.274316  -2.909430   1.654342   -0.003042   0.008223  -0.008029
-   6 C       2.376670  -1.343154   0.504498   -0.054460   0.035486  -0.005273
-   7 H       2.441732  -2.849915   1.855032    0.002725   0.018859   0.006849
-   8 H       4.142357  -0.300546   0.363491    0.001583  -0.000995  -0.001338
-   9 H       0.994062  -0.404085  -2.607528    0.006338  -0.011831  -0.052411
-  10 C       0.249032   2.436651  -0.637733    0.000185  -0.060794   0.023029
-  11 H      -1.249547   3.700173  -0.127705    0.014593  -0.002591   0.013524
-  12 H       2.086815   3.351893  -0.735652    0.000412   0.001147  -0.001918
+   1 C      -2.341956  -1.404053   0.283817    0.001536  -0.002449  -0.011315
+   2 C       0.173393  -0.046806   0.091139    0.019589   0.018572   0.027380
+   3 H      -2.846692  -2.219464  -1.502142    0.003697   0.005732   0.012324
+   4 H      -3.836348  -0.131250   0.827362    0.006843  -0.009358  -0.002813
+   5 H      -2.274316  -2.909430   1.654342   -0.003044   0.008223  -0.008030
+   6 C       2.376670  -1.343154   0.504498   -0.054460   0.035480  -0.005269
+   7 H       2.441732  -2.849915   1.855032    0.002727   0.018858   0.006847
+   8 H       4.142357  -0.300546   0.363491    0.001587  -0.000995  -0.001337
+   9 H       0.994062  -0.404085  -2.607528    0.006340  -0.011833  -0.052420
+  10 C       0.249032   2.436651  -0.637733    0.000179  -0.060791   0.023030
+  11 H      -1.249547   3.700173  -0.127705    0.014594  -0.002589   0.013523
+  12 H       2.086815   3.351893  -0.735652    0.000413   0.001150  -0.001919
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     3
- neb: final energy  -156.17155906670169     
+ neb: final energy  -156.17155892242999     
  neb: running bead                     4
 
                                  NWChem DFT Module
@@ -4558,6 +6143,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -4574,9 +6169,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -4605,7 +6200,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -4617,314 +6212,570 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:     24.7
-   Time prior to 1st pass:     24.7
+   Time after variat. SCF:      6.3
+   Time prior to 1st pass:      6.3
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 216101
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.949D+05 #integrals = 8.908D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1152451
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12226574
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.61            85606916
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2933323900 -2.77D+02  2.55D-05  1.30D-06    25.4
- d= 0,ls=0.0,diis     2   -156.2933326380 -2.48D-07  6.01D-06  4.18D-08    25.7
- d= 0,ls=0.0,diis     3   -156.2933326356  2.35D-09  4.32D-06  6.61D-08    26.0
- d= 0,ls=0.0,diis     4   -156.2933326439 -8.27D-09  1.21D-06  3.24D-09    26.3
- d= 0,ls=0.0,diis     5   -156.2933326443 -4.35D-10  2.87D-07  3.29D-10    26.6
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2933326444 -4.02D-11  6.22D-08  8.51D-12    26.9
- d= 0,ls=0.0,diis     7   -156.2933326444 -3.07D-12  4.23D-08  1.36D-12    27.2
+ d= 0,ls=0.0,diis     1   -156.2933322788 -2.77D+02  2.55D-05  1.29D-06     6.3
+ d= 0,ls=0.0,diis     2   -156.2933325260 -2.47D-07  6.29D-06  4.38D-08     6.4
 
 
-         Total DFT energy =     -156.293332644383
-      One electron energy =     -448.276860543242
-           Coulomb energy =      195.392110444350
-    Exchange-Corr. energy =      -24.592756267547
- Nuclear repulsion energy =      121.184173722055
+         Total DFT energy =     -156.293332526021
+      One electron energy =     -448.276798289588
+           Coulomb energy =      195.392045864044
+    Exchange-Corr. energy =      -24.592753749275
+ Nuclear repulsion energy =      121.184173648798
 
- Numeric. integr. density =       31.999976777473
+ Numeric. integr. density =       31.999976777673
 
-     Total iterative time =      2.5s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.008379D+01
+ Vector    1  Occ=2.000000D+00  E=-1.013223D+01
+              MO Center=  1.7D-01,  1.2D+00, -5.1D-01, r^2= 6.8D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.976525  10 C  s                10     -0.136740   2 C  s         
+    41      0.110110  10 C  s                45     -0.090200  10 C  s         
+    15      0.029895   2 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.013012D+01
+              MO Center=  1.4D-01, -7.7D-02,  6.1D-02, r^2= 6.8D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.976409   2 C  s                40      0.136854  10 C  s         
+    11      0.110445   2 C  s                15     -0.095675   2 C  s         
+    30      0.031860   6 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011156D+01
+              MO Center= -1.2D+00, -8.0D-01,  1.7D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.986053   1 C  s                 2      0.112757   1 C  s         
+     6     -0.096035   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.008372D+01
               MO Center=  1.3D+00, -7.0D-01,  4.7D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985433   6 C  s         
+    25      0.985434   6 C  s                26      0.106849   6 C  s         
+    30     -0.081550   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.251201D-01
-              MO Center=  1.0D-01,  5.6D-02, -6.5D-02, r^2= 1.6D+00
+ Vector    5  Occ=2.000000D+00  E=-8.251238D-01
+              MO Center=  1.0D-01,  5.7D-02, -6.5D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.363664   2 C  s                45      0.260530  10 C  s         
-     6      0.192527   1 C  s                11      0.169022   2 C  s         
-    10     -0.167156   2 C  s                30      0.154625   6 C  s         
+    15      0.363658   2 C  s                45      0.260555  10 C  s         
+     6      0.192554   1 C  s                11      0.169020   2 C  s         
+    10     -0.167154   2 C  s                30      0.154582   6 C  s         
+    40     -0.116532  10 C  s                41      0.116193  10 C  s         
+    26      0.096642   6 C  s                 2      0.089246   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.997379D-01
+ Vector    6  Occ=2.000000D+00  E=-6.997514D-01
               MO Center= -7.0D-01, -2.4D-01, -1.4D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.540241   1 C  s                45     -0.353705  10 C  s         
-     1     -0.177355   1 C  s                 2      0.167656   1 C  s         
+     6      0.540242   1 C  s                45     -0.353730  10 C  s         
+     1     -0.177353   1 C  s                 2      0.167656   1 C  s         
+    40      0.117941  10 C  s                13     -0.117164   2 C  py        
+    41     -0.112969  10 C  s                23      0.107092   5 H  s         
+    19      0.103995   3 H  s                12     -0.102123   2 C  px        
 
- Vector    7  Occ=2.000000D+00  E=-6.715406D-01
+ Vector    7  Occ=2.000000D+00  E=-6.715306D-01
               MO Center=  5.9D-01, -1.6D-01,  1.9D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.422343   6 C  s                45     -0.330372  10 C  s         
-    26      0.179672   6 C  s                25     -0.172485   6 C  s         
-     6     -0.166412   1 C  s                12      0.153033   2 C  px        
+    30      0.422322   6 C  s                45     -0.330353  10 C  s         
+    26      0.179669   6 C  s                25     -0.172487   6 C  s         
+     6     -0.166425   1 C  s                12      0.153039   2 C  px        
+    13     -0.124954   2 C  py               40      0.108804  10 C  s         
+    41     -0.106716  10 C  s                15      0.105905   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.250341D-01
+ Vector    8  Occ=2.000000D+00  E=-5.250361D-01
               MO Center=  3.0D-01,  2.1D-01,  3.8D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.455633   2 C  s                45     -0.272247  10 C  s         
-    30     -0.251632   6 C  s                43     -0.216841  10 C  py        
-     6     -0.172482   1 C  s         
+    15      0.455610   2 C  s                45     -0.272242  10 C  s         
+    30     -0.251623   6 C  s                43     -0.216871  10 C  py        
+     6     -0.172476   1 C  s                27     -0.132728   6 C  px        
+     3      0.129808   1 C  px               49     -0.120558  11 H  s         
+    51     -0.120238  12 H  s                10     -0.118916   2 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.695396D-01
+ Vector    9  Occ=2.000000D+00  E=-4.695460D-01
               MO Center= -8.3D-02,  3.0D-01, -1.6D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.185309  10 C  px               49     -0.172346  11 H  s         
-    43     -0.152289  10 C  py        
+    42      0.185348  10 C  px               49     -0.172353  11 H  s         
+    43     -0.152275  10 C  py                3     -0.144091   1 C  px        
+    14     -0.134025   2 C  pz               46      0.130288  10 C  px        
+    12      0.125543   2 C  px               50     -0.122703  11 H  s         
+    19      0.116338   3 H  s                 6      0.113044   1 C  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.506463D-01
+ Vector   10  Occ=2.000000D+00  E=-4.506446D-01
               MO Center=  3.8D-01, -1.6D-01,  1.6D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.222211   6 C  px               30      0.188582   6 C  s         
-    42     -0.174900  10 C  px                4      0.168308   1 C  py        
-    12     -0.156218   2 C  px        
+    27      0.222211   6 C  px               30      0.188624   6 C  s         
+    42     -0.174878  10 C  px                4      0.168316   1 C  py        
+    12     -0.156153   2 C  px               51     -0.140363  12 H  s         
+    13      0.139141   2 C  py               43     -0.129953  10 C  py        
+    23     -0.127947   5 H  s                46     -0.125937  10 C  px        
 
- Vector   11  Occ=2.000000D+00  E=-4.306508D-01
+ Vector   11  Occ=2.000000D+00  E=-4.306536D-01
               MO Center= -3.0D-01, -3.6D-01,  9.7D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.194102   6 C  py                5      0.182854   1 C  pz        
-    21      0.170396   4 H  s                 3     -0.150519   1 C  px        
+    28      0.194057   6 C  py                5      0.182917   1 C  pz        
+    21      0.170417   4 H  s                 3     -0.150542   1 C  px        
+    22      0.145668   4 H  s                13      0.143195   2 C  py        
+    44      0.139615  10 C  pz                9      0.136813   1 C  pz        
+    32      0.124411   6 C  py               34     -0.123760   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.938935D-01
+ Vector   12  Occ=2.000000D+00  E=-3.938985D-01
               MO Center= -3.8D-01, -3.5D-01, -7.5D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.271119   1 C  pz                9      0.216216   1 C  pz        
-    19     -0.191223   3 H  s                20     -0.173156   3 H  s         
-    28     -0.161086   6 C  py        
+     5      0.271096   1 C  pz                9      0.216197   1 C  pz        
+    19     -0.191211   3 H  s                20     -0.173140   3 H  s         
+    28     -0.161117   6 C  py               43     -0.132840  10 C  py        
+    49     -0.125345  11 H  s                34      0.123861   7 H  s         
+    35      0.123734   7 H  s                47     -0.121367  10 C  py        
 
- Vector   13  Occ=2.000000D+00  E=-3.725449D-01
+ Vector   13  Occ=2.000000D+00  E=-3.725530D-01
               MO Center= -4.8D-01, -3.2D-01,  1.9D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.278793   1 C  py                8      0.225420   1 C  py        
-    23     -0.213713   5 H  s                24     -0.201716   5 H  s         
-    42      0.183079  10 C  px        
+     4      0.278814   1 C  py                8      0.225434   1 C  py        
+    23     -0.213701   5 H  s                24     -0.201703   5 H  s         
+    42      0.183119  10 C  px               51      0.144425  12 H  s         
+    21      0.143431   4 H  s                52      0.143250  12 H  s         
+    22      0.134994   4 H  s                46      0.134317  10 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.463038D-01
+ Vector   14  Occ=2.000000D+00  E=-3.463044D-01
               MO Center=  2.5D-01, -1.2D-01,  9.8D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.271574   1 C  px               12     -0.262266   2 C  px        
-    27      0.220898   6 C  px                7      0.211443   1 C  px        
-    37      0.190608   8 H  s                16     -0.177734   2 C  px        
-    36      0.164700   8 H  s                52      0.157005  12 H  s         
+     3      0.271569   1 C  px               12     -0.262262   2 C  px        
+    27      0.220945   6 C  px                7      0.211443   1 C  px        
+    37      0.190641   8 H  s                16     -0.177730   2 C  px        
+    36      0.164731   8 H  s                52      0.156968  12 H  s         
+    42      0.148278  10 C  px               31      0.143841   6 C  px        
 
- Vector   15  Occ=2.000000D+00  E=-3.312395D-01
+ Vector   15  Occ=2.000000D+00  E=-3.312416D-01
               MO Center=  2.3D-01,  1.9D-01, -1.8D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.248938   2 C  py               44      0.228933  10 C  pz        
-    39     -0.197545   9 H  s                48      0.197703  10 C  pz        
-    17      0.182630   2 C  py               29      0.174506   6 C  pz        
+    13      0.248935   2 C  py               44      0.228924  10 C  pz        
+    39     -0.197523   9 H  s                48      0.197695  10 C  pz        
+    17      0.182619   2 C  py               29      0.174508   6 C  pz        
+    35      0.144880   7 H  s                33      0.142895   6 C  pz        
+    43     -0.142352  10 C  py               42      0.141609  10 C  px        
 
- Vector   16  Occ=2.000000D+00  E=-2.093484D-01
+ Vector   16  Occ=2.000000D+00  E=-2.093363D-01
               MO Center=  6.7D-01, -2.3D-01,  1.2D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.317145   6 C  pz               18      0.309793   2 C  pz        
-    29      0.276071   6 C  pz               14      0.270682   2 C  pz        
-    39      0.234708   9 H  s                32      0.232703   6 C  py        
-    28      0.211979   6 C  py               48     -0.203592  10 C  pz        
-    44     -0.185050  10 C  pz        
+    33      0.317133   6 C  pz               18      0.309825   2 C  pz        
+    29      0.276055   6 C  pz               14      0.270703   2 C  pz        
+    39      0.234697   9 H  s                32      0.232696   6 C  py        
+    28      0.211967   6 C  py               48     -0.203593  10 C  pz        
+    44     -0.185045  10 C  pz               38      0.119947   9 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 4.208777D-02
+ Vector   17  Occ=0.000000D+00  E= 4.209512D-02
               MO Center=  4.4D-01, -3.6D-01, -6.9D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.646267   2 C  pz               39      0.560007   9 H  s         
-    33     -0.496011   6 C  pz               20      0.421551   3 H  s         
-    14      0.354796   2 C  pz               32     -0.318247   6 C  py        
-    29     -0.240201   6 C  pz               17      0.181708   2 C  py        
-    28     -0.168053   6 C  py                9      0.153896   1 C  pz        
+    18      0.646209   2 C  pz               39      0.560288   9 H  s         
+    33     -0.495993   6 C  pz               20      0.421627   3 H  s         
+    14      0.354763   2 C  pz               32     -0.318231   6 C  py        
+    29     -0.240173   6 C  pz               17      0.181667   2 C  py        
+    28     -0.168045   6 C  py                9      0.153940   1 C  pz        
 
- Vector   18  Occ=0.000000D+00  E= 5.153294D-02
+ Vector   18  Occ=0.000000D+00  E= 5.152961D-02
               MO Center=  9.2D-02,  6.4D-01, -9.6D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.014649   9 H  s                45     -0.882237  10 C  s         
-    48      0.626510  10 C  pz               50      0.430899  11 H  s         
-     6     -0.287656   1 C  s                44      0.278458  10 C  pz        
-    22      0.253161   4 H  s                30     -0.242677   6 C  s         
-    46      0.194929  10 C  px                7      0.176460   1 C  px        
+    39      1.014486   9 H  s                45     -0.882228  10 C  s         
+    48      0.626462  10 C  pz               50      0.430961  11 H  s         
+     6     -0.287618   1 C  s                44      0.278445  10 C  pz        
+    22      0.253203   4 H  s                30     -0.242693   6 C  s         
+    46      0.194948  10 C  px                7      0.176457   1 C  px        
 
- Vector   19  Occ=0.000000D+00  E= 1.349854D-01
+ Vector   19  Occ=0.000000D+00  E= 1.349839D-01
               MO Center=  1.8D-01, -4.7D-02,  1.4D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.311576   1 C  s                52     -1.018168  12 H  s         
-    24     -0.922703   5 H  s                45      0.684609  10 C  s         
-    37     -0.663042   8 H  s                30      0.571621   6 C  s         
-    22     -0.535077   4 H  s                31      0.474283   6 C  px        
-    46      0.463008  10 C  px               35     -0.450478   7 H  s         
+     6      1.311739   1 C  s                52     -1.018172  12 H  s         
+    24     -0.922774   5 H  s                45      0.684656  10 C  s         
+    37     -0.662884   8 H  s                30      0.571453   6 C  s         
+    22     -0.535172   4 H  s                31      0.474208   6 C  px        
+    46      0.462986  10 C  px               35     -0.450382   7 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.682483D-01
+ Vector   20  Occ=0.000000D+00  E= 1.682432D-01
               MO Center= -2.8D-01,  6.3D-01, -6.0D-02, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.081515  11 H  s                22      0.878132   4 H  s         
-    52     -0.860856  12 H  s                46      0.815085  10 C  px        
-     7      0.730932   1 C  px                6     -0.559858   1 C  s         
-    48     -0.470349  10 C  pz               20      0.455175   3 H  s         
-    35      0.443867   7 H  s                37     -0.430539   8 H  s         
+    50      1.081641  11 H  s                22      0.878893   4 H  s         
+    52     -0.860760  12 H  s                46      0.815099  10 C  px        
+     7      0.731034   1 C  px                6     -0.560060   1 C  s         
+    48     -0.470330  10 C  pz               20      0.455182   3 H  s         
+    35      0.443036   7 H  s                37     -0.430001   8 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.726768D-01
-              MO Center= -3.6D-01, -7.5D-01,  5.8D-01, r^2= 4.9D+00
+ Vector   21  Occ=0.000000D+00  E= 1.726753D-01
+              MO Center= -3.5D-01, -7.6D-01,  5.8D-01, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22     -1.051596   4 H  s                24      0.968117   5 H  s         
-     8      0.957602   1 C  py               35      0.903541   7 H  s         
-    37     -0.667336   8 H  s                32      0.586628   6 C  py        
-     6      0.459014   1 C  s                33     -0.366536   6 C  pz        
-    47      0.327090  10 C  py                4      0.256578   1 C  py        
+    22     -1.050966   4 H  s                24      0.968209   5 H  s         
+     8      0.957604   1 C  py               35      0.903778   7 H  s         
+    37     -0.667563   8 H  s                32      0.586700   6 C  py        
+     6      0.458570   1 C  s                33     -0.366653   6 C  pz        
+    47      0.326795  10 C  py                4      0.256591   1 C  py        
 
- Vector   22  Occ=0.000000D+00  E= 1.845500D-01
+ Vector   22  Occ=0.000000D+00  E= 1.845431D-01
               MO Center= -6.7D-01,  3.3D-01, -1.8D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.683330   1 C  s                45     -1.229722  10 C  s         
-    50      1.226360  11 H  s                20     -0.992855   3 H  s         
-    24     -0.672718   5 H  s                47     -0.616022  10 C  py        
-    52      0.618737  12 H  s                22     -0.526716   4 H  s         
-    48     -0.355739  10 C  pz               30     -0.333539   6 C  s         
+     6      1.683173   1 C  s                45     -1.229942  10 C  s         
+    50      1.226397  11 H  s                20     -0.992836   3 H  s         
+    24     -0.672608   5 H  s                47     -0.616037  10 C  py        
+    52      0.618950  12 H  s                22     -0.526706   4 H  s         
+    48     -0.355747  10 C  pz               30     -0.333235   6 C  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.030290D-01
+ Vector   23  Occ=0.000000D+00  E= 2.030351D-01
               MO Center=  1.3D+00, -1.7D-01,  4.1D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.835530   6 C  s                45     -1.243873  10 C  s         
-    37     -1.213658   8 H  s                35     -1.043711   7 H  s         
-    52      0.750799  12 H  s                 6     -0.598680   1 C  s         
-    50      0.546179  11 H  s                31      0.393103   6 C  px        
-    15      0.381759   2 C  s                16     -0.353726   2 C  px        
+    30      1.835462   6 C  s                45     -1.243807  10 C  s         
+    37     -1.213660   8 H  s                35     -1.043742   7 H  s         
+    52      0.750635  12 H  s                 6     -0.598896   1 C  s         
+    50      0.546057  11 H  s                31      0.393193   6 C  px        
+    15      0.382219   2 C  s                16     -0.353771   2 C  px        
 
- Vector   24  Occ=0.000000D+00  E= 2.107464D-01
+ Vector   24  Occ=0.000000D+00  E= 2.107391D-01
               MO Center= -1.2D+00, -7.5D-01, -2.2D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.507665   3 H  s                 9      1.307145   1 C  pz        
-    22     -0.902394   4 H  s                24     -0.745854   5 H  s         
-    15      0.641126   2 C  s                30     -0.525932   6 C  s         
-    45     -0.503806  10 C  s                18     -0.388348   2 C  pz        
-     5      0.335624   1 C  pz               50      0.312378  11 H  s         
+    20      1.507555   3 H  s                 9      1.307089   1 C  pz        
+    22     -0.902411   4 H  s                24     -0.745941   5 H  s         
+    15      0.640924   2 C  s                30     -0.526566   6 C  s         
+    45     -0.503394  10 C  s                18     -0.388265   2 C  pz        
+     5      0.335620   1 C  pz               50      0.312235  11 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.426774D-01
+ Vector   25  Occ=0.000000D+00  E= 2.426766D-01
               MO Center=  2.1D-01, -1.8D-01,  3.5D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.966594   5 H  s                35     -0.930177   7 H  s         
-    52     -0.900596  12 H  s                46      0.881587  10 C  px        
-    50      0.874666  11 H  s                37      0.791747   8 H  s         
-    22     -0.689753   4 H  s                 7     -0.684393   1 C  px        
-    32     -0.597897   6 C  py                6     -0.574157   1 C  s         
+    24      0.966475   5 H  s                35     -0.930151   7 H  s         
+    52     -0.900601  12 H  s                46      0.881592  10 C  px        
+    50      0.874609  11 H  s                37      0.791837   8 H  s         
+    22     -0.689641   4 H  s                 7     -0.684561   1 C  px        
+    32     -0.597923   6 C  py                6     -0.574355   1 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.650816D-01
+ Vector   26  Occ=0.000000D+00  E= 2.650750D-01
               MO Center= -3.4D-01, -2.4D-01,  1.4D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.929254   2 C  s                 6     -1.138397   1 C  s         
-     7     -0.981513   1 C  px               45     -0.956448  10 C  s         
-    47      0.893180  10 C  py                8     -0.791733   1 C  py        
-    30     -0.778597   6 C  s                16     -0.744118   2 C  px        
-    35      0.635604   7 H  s                31      0.556494   6 C  px        
+    15      2.929124   2 C  s                 6     -1.138284   1 C  s         
+     7     -0.981394   1 C  px               45     -0.956465  10 C  s         
+    47      0.893251  10 C  py                8     -0.791797   1 C  py        
+    30     -0.778638   6 C  s                16     -0.744115   2 C  px        
+    35      0.635837   7 H  s                31      0.556452   6 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.601914D-01
+ Vector   27  Occ=0.000000D+00  E= 3.601898D-01
               MO Center=  3.2D-01,  2.2D-01, -7.2D-02, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.980568   2 C  py               45     -1.816976  10 C  s         
-    47      1.684155  10 C  py               16      1.523156   2 C  px        
-    32     -1.295108   6 C  py               15      1.257784   2 C  s         
-     7      1.171884   1 C  px                6      1.065002   1 C  s         
-    37      1.015974   8 H  s                35     -1.006945   7 H  s         
+    17      1.980589   2 C  py               45     -1.816970  10 C  s         
+    47      1.684155  10 C  py               16      1.523072   2 C  px        
+    32     -1.295124   6 C  py               15      1.257732   2 C  s         
+     7      1.171856   1 C  px                6      1.064974   1 C  s         
+    37      1.016055   8 H  s                35     -1.006992   7 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.393546D-01
+ Vector   28  Occ=0.000000D+00  E= 4.393620D-01
               MO Center=  9.8D-01, -4.9D-01,  3.4D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.791210   6 C  s                16     -2.475604   2 C  px        
-    31     -2.463021   6 C  px               15     -2.016096   2 C  s         
-    17      1.701739   2 C  py               32      1.094874   6 C  py        
-    18     -1.021580   2 C  pz               46      0.894051  10 C  px        
-     8     -0.859551   1 C  py               33     -0.851521   6 C  pz        
+    30      2.791259   6 C  s                16     -2.475625   2 C  px        
+    31     -2.463041   6 C  px               15     -2.016261   2 C  s         
+    17      1.701684   2 C  py               32      1.094908   6 C  py        
+    18     -1.021556   2 C  pz               46      0.894042  10 C  px        
+     8     -0.859527   1 C  py               33     -0.851541   6 C  pz        
 
- Vector   29  Occ=0.000000D+00  E= 6.436348D-01
+ Vector   29  Occ=0.000000D+00  E= 6.436259D-01
               MO Center= -5.4D-01,  6.9D-02, -1.3D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.618912   1 C  py               46     -0.583533  10 C  px        
-     4     -0.466622   1 C  py               42      0.444067  10 C  px        
-    23      0.389864   5 H  s                 9     -0.378405   1 C  pz        
-    47     -0.339290  10 C  py               15     -0.316433   2 C  s         
-    43      0.304968  10 C  py               51      0.300101  12 H  s         
+     8      0.618991   1 C  py               46     -0.583605  10 C  px        
+     4     -0.466651   1 C  py               42      0.444086  10 C  px        
+    23      0.389854   5 H  s                 9     -0.378452   1 C  pz        
+    47     -0.339332  10 C  py               15     -0.316497   2 C  s         
+    43      0.304985  10 C  py               51      0.300097  12 H  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.821770D-01
+              MO Center= -2.4D-01, -3.9D-01,  2.7D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.868494   1 C  px                3     -0.630577   1 C  px        
+    16      0.537730   2 C  px               46     -0.511654  10 C  px        
+    32     -0.486563   6 C  py               47      0.377756  10 C  py        
+     9     -0.331143   1 C  pz               43     -0.319786  10 C  py        
+     6      0.303230   1 C  s                34     -0.300616   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.182285D-01
+              MO Center= -3.0D-01, -4.4D-01,  3.1D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.643106   1 C  py                9      0.624441   1 C  pz        
+     7      0.576658   1 C  px               16      0.459481   2 C  px        
+    14     -0.383802   2 C  pz                3     -0.381835   1 C  px        
+    19      0.376798   3 H  s                33      0.378241   6 C  pz        
+    48      0.375840  10 C  pz                5     -0.362044   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.293211D-01
+              MO Center=  2.2D-01,  2.4D-01, -1.5D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.859596  10 C  py               16     -0.676897   2 C  px        
+     9      0.534871   1 C  pz               15      0.518322   2 C  s         
+    43     -0.488390  10 C  py                7     -0.474506   1 C  px        
+    29     -0.469656   6 C  pz               44      0.454479  10 C  pz        
+    30      0.405044   6 C  s                33      0.398971   6 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.818251D-01
+              MO Center=  3.0D-01,  3.5D-01, -7.8D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.858491  10 C  pz               47      0.789249  10 C  py        
+    18     -0.722915   2 C  pz               33      0.668074   6 C  pz        
+    44     -0.655259  10 C  pz               29     -0.537703   6 C  pz        
+     8     -0.464263   1 C  py               30      0.432712   6 C  s         
+    16     -0.368242   2 C  px               17      0.318272   2 C  py        
+
+ Vector   34  Occ=0.000000D+00  E= 7.982916D-01
+              MO Center=  1.4D-01,  3.8D-01, -4.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.045518   2 C  pz                9     -0.848764   1 C  pz        
+    39      0.790552   9 H  s                16      0.681132   2 C  px        
+    30     -0.633823   6 C  s                38     -0.578783   9 H  s         
+    45      0.552421  10 C  s                32      0.425920   6 C  py        
+    51     -0.421941  12 H  s                 7     -0.409688   1 C  px        
+
+ Vector   35  Occ=0.000000D+00  E= 8.127763D-01
+              MO Center=  5.9D-01, -2.6D-02,  1.3D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.648503   2 C  px               48     -0.609563  10 C  pz        
+    30     -0.604309   6 C  s                47     -0.566939  10 C  py        
+    33      0.520712   6 C  pz               39     -0.496013   9 H  s         
+    17     -0.491312   2 C  py               28     -0.488439   6 C  py        
+    29     -0.479724   6 C  pz               44      0.455710  10 C  pz        
+
+ Vector   36  Occ=0.000000D+00  E= 8.607369D-01
+              MO Center=  3.6D-01, -4.0D-01,  3.2D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.049471   2 C  py               18     -0.902861   2 C  pz        
+    47      0.828617  10 C  py               34      0.582133   7 H  s         
+     7      0.561201   1 C  px               13     -0.531145   2 C  py        
+    14      0.491085   2 C  pz               31     -0.441514   6 C  px        
+    45     -0.438954  10 C  s                39     -0.390279   9 H  s         
+
+ Vector   37  Occ=0.000000D+00  E= 8.676525D-01
+              MO Center=  5.7D-01, -3.4D-01,  3.0D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.908978   2 C  px                7      0.739150   1 C  px        
+    12     -0.683623   2 C  px               31      0.579614   6 C  px        
+    36     -0.578996   8 H  s                17      0.461735   2 C  py        
+    48     -0.410745  10 C  pz               27     -0.389924   6 C  px        
+    33      0.384957   6 C  pz               39     -0.333605   9 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.094974D-01
+              MO Center= -2.9D-01, -2.0D-01, -1.9D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.583987   2 C  py                8     -1.226903   1 C  py        
+    30      0.705291   6 C  s                48     -0.706768  10 C  pz        
+    22      0.672470   4 H  s                16     -0.666590   2 C  px        
+    45     -0.655752  10 C  s                 7      0.639917   1 C  px        
+     9     -0.618255   1 C  pz               39     -0.587821   9 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.793400D-01
+              MO Center=  5.3D-01,  4.3D-01, -3.4D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.255471  10 C  px               16     -1.119065   2 C  px        
+    52     -0.993480  12 H  s                37     -0.767140   8 H  s         
+     6     -0.721009   1 C  s                39      0.667217   9 H  s         
+    32      0.662924   6 C  py               18      0.576370   2 C  pz        
+    31      0.568828   6 C  px               42     -0.553045  10 C  px        
+
+ Vector   40  Occ=0.000000D+00  E= 1.003507D+00
+              MO Center= -6.9D-01, -4.8D-01, -1.8D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     -1.117023   1 C  pz                8      1.069086   1 C  py        
+    24      1.005983   5 H  s                17     -0.827040   2 C  py        
+    20     -0.788331   3 H  s                45      0.779769  10 C  s         
+     7     -0.699555   1 C  px               46      0.676864  10 C  px        
+     5      0.603827   1 C  pz               18      0.576093   2 C  pz        
+
+ Vector   41  Occ=0.000000D+00  E= 1.026771D+00
+              MO Center= -9.5D-02,  5.3D-01,  6.4D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.062084  11 H  s                46      0.950114  10 C  px        
+    32      0.886253   6 C  py               16     -0.868902   2 C  px        
+    49     -0.714644  11 H  s                35      0.653453   7 H  s         
+    18     -0.593752   2 C  pz                6     -0.580330   1 C  s         
+    52     -0.572301  12 H  s                30      0.498169   6 C  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.065374D+00
+              MO Center=  2.8D-01, -1.9D-01,  2.0D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -1.130517   8 H  s                32      1.033735   6 C  py        
+    35      0.983771   7 H  s                46     -0.884525  10 C  px        
+    22      0.856889   4 H  s                31      0.814581   6 C  px        
+    50     -0.770658  11 H  s                52      0.751472  12 H  s         
+     8     -0.677958   1 C  py               20     -0.561464   3 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.079781D+00
+              MO Center= -5.6D-01, -5.1D-01, -8.5D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.053537   3 H  s                22     -0.837525   4 H  s         
+    37     -0.760916   8 H  s                19     -0.661906   3 H  s         
+    21      0.661586   4 H  s                35      0.664254   7 H  s         
+    32      0.573115   6 C  py                9      0.526959   1 C  pz        
+    33     -0.522855   6 C  pz               39     -0.512109   9 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.092091D+00
+              MO Center= -8.0D-01, -7.2D-01,  2.3D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.910893   5 H  s                24     -0.777619   5 H  s         
+    46      0.745738  10 C  px               31     -0.490950   6 C  px        
+    21     -0.485888   4 H  s                32     -0.482057   6 C  py        
+    20      0.418178   3 H  s                19     -0.415341   3 H  s         
+    22      0.377584   4 H  s                51     -0.354353  12 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.138427D+00
+              MO Center= -4.1D-01,  4.2D-01, -2.6D-02, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.311170   2 C  py               47      1.210793  10 C  py        
+    52     -0.884902  12 H  s                50     -0.844741  11 H  s         
+    24      0.710241   5 H  s                49      0.662980  11 H  s         
+    16     -0.619866   2 C  px               30      0.573949   6 C  s         
+    46      0.514215  10 C  px               22      0.503714   4 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.140262D+00
+              MO Center=  4.0D-01, -3.4D-01,  2.3D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35     -0.972159   7 H  s                31      0.962979   6 C  px        
+    24      0.834546   5 H  s                37     -0.694896   8 H  s         
+    47     -0.660567  10 C  py               32     -0.651087   6 C  py        
+    51     -0.605367  12 H  s                17     -0.587399   2 C  py        
+    33      0.584644   6 C  pz               16      0.568129   2 C  px        
+
+ Vector   47  Occ=0.000000D+00  E= 1.220768D+00
+              MO Center=  2.4D-01,  3.4D-01, -2.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      3.083122   2 C  px               30     -1.897076   6 C  s         
+    45      1.180577  10 C  s                46     -1.165423  10 C  px        
+    31      1.156308   6 C  px               17     -1.114632   2 C  py        
+    15      0.868664   2 C  s                 6      0.857201   1 C  s         
+    18      0.817343   2 C  pz               12     -0.661716   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.460971D+00
+              MO Center=  4.0D-01, -4.4D-01,  1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.626834   6 C  s                16     -1.724824   2 C  px        
+    26     -1.233449   6 C  s                11     -0.820277   2 C  s         
+    45      0.808886  10 C  s                37     -0.740742   8 H  s         
+     2     -0.675659   1 C  s                 7     -0.641056   1 C  px        
+    32      0.608709   6 C  py               15      0.548723   2 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.495233D+00
+              MO Center=  7.4D-01, -5.1D-01,  2.2D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.480226   2 C  py               45     -2.442112  10 C  s         
+    32     -1.950682   6 C  py               16      1.774192   2 C  px        
+     6      1.687446   1 C  s                18     -1.563171   2 C  pz        
+    31     -1.421911   6 C  px               30      1.119278   6 C  s         
+    33      1.039393   6 C  pz               35     -0.898593   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.761037D+00
+              MO Center=  1.9D-01,  3.7D-01, -1.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      3.144866  10 C  s                 6      2.342544   1 C  s         
+    41     -1.536106  10 C  s                30     -1.490693   6 C  s         
+    15     -1.358802   2 C  s                 2     -0.967268   1 C  s         
+    16      0.923886   2 C  px               26      0.781879   6 C  s         
+    47     -0.620913  10 C  py               52     -0.615496  12 H  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.829449D+00
+              MO Center=  4.3D-01, -7.7D-02,  1.3D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.651751   2 C  s                30     -3.658334   6 C  s         
+    45     -2.549124  10 C  s                16      1.881512   2 C  px        
+    11     -1.577693   2 C  s                 6      1.181463   1 C  s         
+    26      1.015463   6 C  s                32     -0.907780   6 C  py        
+    31      0.780646   6 C  px               41      0.717662  10 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.040772D+00
+              MO Center= -6.6D-01, -2.9D-01, -8.1D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.692177   1 C  s                15     -2.440346   2 C  s         
+    45     -2.077572  10 C  s                17      1.664240   2 C  py        
+     2     -1.655438   1 C  s                16      1.381735   2 C  px        
+    41      0.971300  10 C  s                11      0.957349   2 C  s         
+     7      0.899487   1 C  px               30      0.871684   6 C  s         
 
 
  center of mass
  --------------
- x =   0.13122433 y =  -0.18488496 z =   0.07003857
+ x =   0.13122433 y =  -0.18488496 z =   0.07003858
 
  moments of inertia (a.u.)
  ------------------
-         198.287872913529         -21.690819933891         -15.138742436909
-         -21.690819933891         231.581032036603          60.750954211899
-         -15.138742436909          60.750954211899         344.410117235203
+         198.287873109662         -21.690819499636         -15.138742801769
+         -21.690819499636         231.581032223596          60.750954071273
+         -15.138742801769          60.750954071273         344.410117802692
 
      Multipole analysis of the density
      ---------------------------------
@@ -4933,19 +6784,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.252712     -1.776579     -1.776579      3.300446
-     1   0 1 0      0.146191      3.004546      3.004546     -5.862902
-     1   0 0 1     -0.050852     -0.910041     -0.910041      1.769231
+     1   1 0 0     -0.252405     -1.776425     -1.776425      3.300446
+     1   0 1 0      0.145976      3.004439      3.004439     -5.862902
+     1   0 0 1     -0.050822     -0.910027     -0.910027      1.769231
 
-     2   2 0 0    -19.545295    -71.208485    -71.208485    122.871674
-     2   1 1 0      0.666480     -6.918666     -6.918666     14.503812
-     2   1 0 1     -0.262478     -4.593149     -4.593149      8.923819
-     2   0 2 0    -19.438727    -60.632525    -60.632525    101.826323
-     2   0 1 1     -0.042862     18.985165     18.985165    -38.013193
-     2   0 0 2    -20.880742    -26.290181    -26.290181     31.699620
+     2   2 0 0    -19.544718    -71.208196    -71.208196    122.871675
+     2   1 1 0      0.666161     -6.918825     -6.918825     14.503811
+     2   1 0 1     -0.262430     -4.593124     -4.593124      8.923819
+     2   0 2 0    -19.438651    -60.632487    -60.632487    101.826323
+     2   0 1 1     -0.042815     18.985189     18.985189    -38.013193
+     2   0 0 2    -20.880522    -26.290071    -26.290071     31.699620
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -4966,43 +6878,69 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.284309  -1.506250   0.315132   -0.004738  -0.005493  -0.006151
-   2 C       0.255585  -0.192478   0.135997   -0.013041   0.041865  -0.069770
-   3 H      -2.895317  -2.133417  -1.526697    0.004124   0.003177   0.012453
-   4 H      -3.720399  -0.238206   1.038047    0.006364  -0.006526  -0.003073
-   5 H      -2.202078  -3.136118   1.545125   -0.002708   0.006617  -0.004463
-   6 C       2.387307  -1.321707   0.885963   -0.003947  -0.004293  -0.017180
-   7 H       2.388934  -2.951949   2.093036    0.000707   0.015102   0.006544
-   8 H       4.182310  -0.335472   0.748496   -0.000774  -0.000427  -0.000131
-   9 H       0.382485   0.686184  -2.938316    0.021618  -0.081282  -0.010486
-  10 C       0.318467   2.271851  -0.977030   -0.022526   0.030520   0.077718
-  11 H      -1.083144   3.596495  -0.306091    0.015435  -0.000214   0.019400
-  12 H       2.185362   3.141081  -1.044744   -0.000512   0.000954  -0.004861
+   1 C      -2.284309  -1.506250   0.315132   -0.004741  -0.005495  -0.006148
+   2 C       0.255585  -0.192478   0.135997   -0.013059   0.041877  -0.069772
+   3 H      -2.895317  -2.133417  -1.526697    0.004125   0.003177   0.012454
+   4 H      -3.720399  -0.238206   1.038047    0.006366  -0.006528  -0.003074
+   5 H      -2.202078  -3.136118   1.545125   -0.002708   0.006616  -0.004463
+   6 C       2.387307  -1.321707   0.885963   -0.003944  -0.004298  -0.017186
+   7 H       2.388934  -2.951949   2.093036    0.000708   0.015099   0.006550
+   8 H       4.182310  -0.335472   0.748496   -0.000768  -0.000424  -0.000130
+   9 H       0.382485   0.686184  -2.938316    0.021619  -0.081282  -0.010488
+  10 C       0.318467   2.271851  -0.977030   -0.022526   0.030522   0.077725
+  11 H      -1.083144   3.596495  -0.306091    0.015439  -0.000219   0.019394
+  12 H       2.185362   3.141081  -1.044744   -0.000510   0.000954  -0.004861
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     4
- neb: final energy  -156.29333264438284     
- neb: sum0,sum0_old=   4.3646708023185148E-002   4.4097871380771939E-002                    1 T   1.0000000000000002E-002
+ neb: final energy  -156.29333252602061     
+ neb: sum0a,sum0b,sum0,sum0_old=   4.4094603363178039E-002   4.3653825952145148E-002   4.3653825952145148E-002   4.4094603363178039E-002                    1 T   1.0000000000000002E-002
+ neb: imax,Gmax=                  114   6.7207873276862590E-002
 
  neb: Path Energy #                    1
- ----------------------------
- neb:                     1  -156.37324321641793     
- neb:                     2  -156.29358275516529     
- neb:                     3  -156.17155906670169     
- neb:                     4  -156.29333264438284     
- neb:                     5  -156.37324274043999     
+ neb: ----------------------------
+ neb:                     1  -156.37324303475660     
+ neb:                     2  -156.29358262590659     
+ neb:                     3  -156.17155892242999     
+ neb:                     4  -156.29333252602061     
+ neb:                     5  -156.37324255931964     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.156E+03                                            *                               
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                 *                                          *          
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb: -0.156E+03 *                                                                         *
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.300E+01                            0.500E+01
+ neb:                                            Path
 
-
- XYZ FILE for bead_list:bead_list                                         
+ XYZ FILE for bead_list:bead                                              
  ------------------------------------------
                    12
- energy=  -156.37324321641793     
+energy=   -156.373243
 C          -1.300280   -0.634751    0.116911
 C           0.005174    0.129343    0.001902
 H          -1.454897   -1.265552   -0.768832
@@ -5016,7 +6954,7 @@ C           0.058497    1.462640    0.021371
 H          -0.837380    2.067801    0.121336
 H           0.999949    1.996997   -0.061952
                    12
- energy=  -156.29358275516529     
+energy=   -156.293583
 C          -1.269744   -0.688888    0.133564
 C           0.048313    0.052602    0.025361
 H          -1.480665   -1.220018   -0.781900
@@ -5030,7 +6968,7 @@ C           0.095168    1.375864   -0.158008
 H          -0.749274    2.012901    0.026797
 H           1.052156    1.885313   -0.225719
                    12
- energy=  -156.17155906670169     
+energy=   -156.171559
 C          -1.239309   -0.742993    0.150189
 C           0.091756   -0.024769    0.048228
 H          -1.506404   -1.174489   -0.794899
@@ -5044,7 +6982,7 @@ C           0.131782    1.289420   -0.337474
 H          -0.661231    1.958046   -0.067579
 H           1.104294    1.773745   -0.389290
                    12
- energy=  -156.29333264438284     
+energy=   -156.293333
 C          -1.208804   -0.797073    0.166761
 C           0.135250   -0.101855    0.071966
 H          -1.532135   -1.128955   -0.807893
@@ -5058,7 +6996,7 @@ C           0.168525    1.202212   -0.517022
 H          -0.573175    1.903182   -0.161976
 H           1.156443    1.662188   -0.552854
                    12
- energy=  -156.37324274043999     
+energy=   -156.373243
 C          -1.178322   -0.851261    0.183347
 C           0.178548   -0.178682    0.094844
 H          -1.557872   -1.083366   -0.820835
@@ -5072,14 +7010,14 @@ C           0.205069    1.115551   -0.696073
 H          -0.484929    1.848265   -0.256349
 H           1.208645    1.550506   -0.716648
 
- neb: imax,Gmax=                  114   6.7205916355628184E-002
 @neb  
 @neb NEB Method
-@neb algorithm      =         0
+@neb algorithm      =         3 (QN Fixed Point - Damped Verlet)
 @neb maxiter        =         5
 @neb nbeads         =         5
 @neb nhist          =        10
 @neb natoms         =        12
+@neb system type    =         0
 @neb stepsize       = 0.100E-01
 @neb trust          = 0.100E+00
 @neb kbeads         = 0.100E-02
@@ -5087,17 +7025,20 @@ H           1.208645    1.550506   -0.716648
 @neb Grms tolerance = 0.300E-03
 @neb Xmax tolerance = 0.180E-03
 @neb Xrms tolerance = 0.120E-03
+@neb First Replica  = frozen
+@neb Last Replica   = frozen
 @neb  
 
 @neb Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
 @neb ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb    1    -156.282929    -156.293583    -156.373243    -156.171559  0.67206  0.01161  0.00012  0.00226    416.2
-                                                       ok           
+@neb    1    -156.282929    -156.293583    -156.373243    -156.171559  0.06721  0.01557  0.00016  0.00023      6.7
+                                                                    
 
- neb: iteration #                    2                    2
+ it,converged=                    1 F
+ neb: iteration #                    2
  neb: using fixed point
- neb: |<s|s>|,<g|s>=  0.11934094299957834       0.11876471793453527     
- neb: running internal beads
+ neb: |<s|s>|,<g|s>=  0.12228198065577320       0.12181519253564260     
+ neb: taking fixed point step, running internal beads
  neb: running bead                     2
 
                                  NWChem DFT Module
@@ -5107,6 +7048,16 @@ H           1.208645    1.550506   -0.716648
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -5123,9 +7074,9 @@ H           1.208645    1.550506   -0.716648
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -5154,7 +7105,7 @@ H           1.208645    1.550506   -0.716648
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -5166,315 +7117,572 @@ H           1.208645    1.550506   -0.716648
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:     27.9
-   Time prior to 1st pass:     27.9
+   Time after variat. SCF:      6.9
+   Time prior to 1st pass:      6.9
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 216105
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.948D+05 #integrals = 8.850D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1152472
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12226574
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.61            85606916
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2939784083 -2.77D+02  6.61D-05  7.93D-06    28.5
- d= 0,ls=0.0,diis     2   -156.2939800259 -1.62D-06  1.42D-05  1.86D-07    28.8
- d= 0,ls=0.0,diis     3   -156.2939800055  2.04D-08  9.92D-06  3.94D-07    29.1
- d= 0,ls=0.0,diis     4   -156.2939800559 -5.04D-08  2.27D-06  9.23D-09    29.4
- d= 0,ls=0.0,diis     5   -156.2939800573 -1.37D-09  4.35D-07  6.72D-10    29.7
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2939800574 -8.29D-11  1.35D-07  4.07D-11    29.9
- d= 0,ls=0.0,diis     7   -156.2939800574 -5.34D-12  6.07D-08  2.01D-12    30.2
+ d= 0,ls=0.0,diis     1   -156.2939912680 -2.77D+02  6.94D-05  8.82D-06     7.0
+ d= 0,ls=0.0,diis     2   -156.2939929540 -1.69D-06  2.92D-05  7.84D-07     7.0
+ d= 0,ls=0.0,diis     3   -156.2939928332  1.21D-07  2.00D-05  1.73D-06     7.1
+ d= 0,ls=0.0,diis     4   -156.2939930631 -2.30D-07  2.64D-06  1.13D-08     7.1
 
 
-         Total DFT energy =     -156.293980057368
-      One electron energy =     -448.276064096748
-           Coulomb energy =      195.392034981954
-    Exchange-Corr. energy =      -24.593022992523
- Nuclear repulsion energy =      121.183072049948
+         Total DFT energy =     -156.293993063144
+      One electron energy =     -448.276316518002
+           Coulomb energy =      195.392054126092
+    Exchange-Corr. energy =      -24.593021203656
+ Nuclear repulsion energy =      121.183290532422
 
- Numeric. integr. density =       31.999977188208
+ Numeric. integr. density =       31.999977196698
 
-     Total iterative time =      2.3s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.008392D+01
+ Vector    1  Occ=2.000000D+00  E=-1.013192D+01
+              MO Center=  1.2D+00, -7.0D-01,  6.3D-02, r^2= 7.7D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.974052   6 C  s                10     -0.153366   2 C  s         
+    26      0.109867   6 C  s                30     -0.090333   6 C  s         
+    15      0.031499   2 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.013005D+01
+              MO Center=  7.6D-02,  3.4D-02,  2.7D-02, r^2= 7.8D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.973932   2 C  s                25      0.153476   6 C  s         
+    11      0.110145   2 C  s                15     -0.095122   2 C  s         
+    45      0.031834  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011156D+01
+              MO Center= -1.3D+00, -6.9D-01,  1.3D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.986048   1 C  s                 2      0.112753   1 C  s         
+     6     -0.096021   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.008393D+01
               MO Center=  9.5D-02,  1.4D+00, -1.6D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985433  10 C  s         
+    40      0.985433  10 C  s                41      0.106850  10 C  s         
+    45     -0.081567  10 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.250497D-01
-              MO Center=  1.9D-01, -9.8D-02, -1.8D-02, r^2= 1.6D+00
+ Vector    5  Occ=2.000000D+00  E=-8.250524D-01
+              MO Center=  1.9D-01, -9.7D-02, -1.8D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.363432   2 C  s                30      0.260516   6 C  s         
-     6      0.192686   1 C  s                11      0.169013   2 C  s         
-    10     -0.167126   2 C  s                45      0.154950  10 C  s         
+    15      0.363439   2 C  s                30      0.260493   6 C  s         
+     6      0.192676   1 C  s                11      0.169017   2 C  s         
+    10     -0.167129   2 C  s                45      0.154975  10 C  s         
+    25     -0.116372   6 C  s                26      0.115977   6 C  s         
+    41      0.096811  10 C  s                 2      0.089322   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.997044D-01
+ Vector    6  Occ=2.000000D+00  E=-6.996999D-01
               MO Center= -5.0D-01, -5.9D-01,  9.2D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.540265   1 C  s                30     -0.353862   6 C  s         
-     1     -0.177311   1 C  s                 2      0.167603   1 C  s         
-    12     -0.159803   2 C  px        
+     6      0.540279   1 C  s                30     -0.353826   6 C  s         
+     1     -0.177316   1 C  s                 2      0.167608   1 C  s         
+    12     -0.159799   2 C  px               25      0.117947   6 C  s         
+    26     -0.112928   6 C  s                21      0.107096   4 H  s         
+    19      0.103945   3 H  s                23      0.100686   5 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.716027D-01
+ Vector    7  Occ=2.000000D+00  E=-6.716120D-01
               MO Center=  2.3D-01,  4.9D-01, -9.9D-03, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.422381  10 C  s                30     -0.330696   6 C  s         
-    13      0.208994   2 C  py               41      0.179640  10 C  s         
-    40     -0.172452  10 C  s                 6     -0.166307   1 C  s         
+    45      0.422369  10 C  s                30     -0.330749   6 C  s         
+    13      0.209006   2 C  py               41      0.179635  10 C  s         
+    40     -0.172447  10 C  s                 6     -0.166264   1 C  s         
+    25      0.108937   6 C  s                26     -0.106809   6 C  s         
+    15      0.105446   2 C  s                49      0.104530  11 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.249243D-01
+ Vector    8  Occ=2.000000D+00  E=-5.249209D-01
               MO Center=  4.0D-01,  4.0D-02,  9.0D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.455821   2 C  s                30     -0.271872   6 C  s         
-    45     -0.251606  10 C  s                27     -0.190278   6 C  px        
-     6     -0.172833   1 C  s                43     -0.160295  10 C  py        
+    15      0.455830   2 C  s                30     -0.271878   6 C  s         
+    45     -0.251612  10 C  s                27     -0.190259   6 C  px        
+     6     -0.172837   1 C  s                43     -0.160322  10 C  py        
+     3      0.141233   1 C  px               34     -0.120237   7 H  s         
+    36     -0.120126   8 H  s                10     -0.119013   2 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.694682D-01
+ Vector    9  Occ=2.000000D+00  E=-4.694652D-01
               MO Center=  3.0D-01, -3.9D-01,  4.3D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.207091   6 C  pz               34      0.172413   7 H  s         
-    28     -0.163555   6 C  py               12     -0.158981   2 C  px        
-    33      0.156545   6 C  pz        
+    29      0.207082   6 C  pz               34      0.172399   7 H  s         
+    28     -0.163515   6 C  py               12     -0.158992   2 C  px        
+    33      0.156540   6 C  pz               42     -0.147894  10 C  px        
+     3      0.128299   1 C  px               16     -0.123536   2 C  px        
+    35      0.122779   7 H  s                 4      0.118083   1 C  py        
 
- Vector   10  Occ=2.000000D+00  E=-4.505974D-01
+ Vector   10  Occ=2.000000D+00  E=-4.505979D-01
               MO Center=  1.1D-01,  3.1D-01,  1.8D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.240532  10 C  py               13      0.224074   2 C  py        
-    27      0.204036   6 C  px               45     -0.188451  10 C  s         
-    17      0.166626   2 C  py                4      0.156655   1 C  py        
+    43     -0.240554  10 C  py               13      0.224108   2 C  py        
+    27      0.204038   6 C  px               45     -0.188448  10 C  s         
+    17      0.166654   2 C  py                4      0.156582   1 C  py        
+    36      0.140545   8 H  s                31      0.132818   6 C  px        
+     3     -0.128703   1 C  px               21      0.128069   4 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.306865D-01
+ Vector   11  Occ=2.000000D+00  E=-4.306892D-01
               MO Center= -4.0D-01, -1.7D-01,  3.7D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.246334   1 C  pz                9      0.182437   1 C  pz        
-    42      0.178910  10 C  px               23      0.169356   5 H  s         
+     5      0.246295   1 C  pz                9      0.182408   1 C  pz        
+    42      0.178948  10 C  px               23      0.169351   5 H  s         
+    24      0.144703   5 H  s                12      0.143917   2 C  px        
+    49     -0.124935  11 H  s                14      0.122128   2 C  pz        
+    39     -0.120126   9 H  s                46      0.117716  10 C  px        
 
- Vector   12  Occ=2.000000D+00  E=-3.940189D-01
+ Vector   12  Occ=2.000000D+00  E=-3.940214D-01
               MO Center= -4.1D-01, -3.3D-01, -8.4D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.245091   1 C  pz                9      0.195002   1 C  pz        
-    19     -0.191806   3 H  s                29     -0.186613   6 C  pz        
-    20     -0.173735   3 H  s                33     -0.167216   6 C  pz        
+     5      0.245123   1 C  pz                9      0.195028   1 C  pz        
+    19     -0.191824   3 H  s                29     -0.186610   6 C  pz        
+    20     -0.173751   3 H  s                33     -0.167214   6 C  pz        
+    43      0.148777  10 C  py                4      0.128145   1 C  py        
+    34     -0.125448   7 H  s                42     -0.125852  10 C  px        
 
- Vector   13  Occ=2.000000D+00  E=-3.724851D-01
+ Vector   13  Occ=2.000000D+00  E=-3.724798D-01
               MO Center= -5.0D-01, -3.0D-01,  1.9D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.227342   1 C  py               21      0.213115   4 H  s         
-     3     -0.204837   1 C  px               22      0.201140   4 H  s         
-    27     -0.200696   6 C  px                8      0.184326   1 C  py        
-     7     -0.167138   1 C  px        
+     4      0.227389   1 C  py               21      0.213098   4 H  s         
+     3     -0.204764   1 C  px               22      0.201123   4 H  s         
+    27     -0.200645   6 C  px                8      0.184362   1 C  py        
+     7     -0.167082   1 C  px               23     -0.145140   5 H  s         
+    36     -0.143638   8 H  s                37     -0.142479   8 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.464046D-01
+ Vector   14  Occ=2.000000D+00  E=-3.464067D-01
               MO Center=  9.3D-02,  1.6D-01,  1.2D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.214698   1 C  px               12     -0.195966   2 C  px        
-    52      0.190082  12 H  s                42      0.184154  10 C  px        
-     4      0.176634   1 C  py               13     -0.175231   2 C  py        
-     7      0.163626   1 C  px               51      0.164327  12 H  s         
-    37      0.157934   8 H  s                46      0.150626  10 C  px        
+     3      0.214740   1 C  px               12     -0.195971   2 C  px        
+    52      0.190032  12 H  s                42      0.184086  10 C  px        
+     4      0.176574   1 C  py               13     -0.175220   2 C  py        
+     7      0.163660   1 C  px               51      0.164278  12 H  s         
+    37      0.157992   8 H  s                46      0.150582  10 C  px        
 
- Vector   15  Occ=2.000000D+00  E=-3.309703D-01
+ Vector   15  Occ=2.000000D+00  E=-3.309683D-01
               MO Center=  4.0D-01, -1.0D-01, -8.7D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.272460   6 C  py               32      0.211029   6 C  py        
-    39     -0.197451   9 H  s                12      0.168336   2 C  px        
-    14      0.152407   2 C  pz        
+    28      0.272453   6 C  py               32      0.211024   6 C  py        
+    39     -0.197426   9 H  s                12      0.168385   2 C  px        
+    14      0.152393   2 C  pz               50      0.145199  11 H  s         
+    35     -0.136156   7 H  s                42     -0.134023  10 C  px        
+    18      0.130554   2 C  pz               49      0.131168  11 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.097241D-01
+ Vector   16  Occ=2.000000D+00  E=-2.097400D-01
               MO Center=  2.5D-01,  5.1D-01, -2.1D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.389521  10 C  pz               44      0.345202  10 C  pz        
-    18      0.293334   2 C  pz               14      0.249872   2 C  pz        
-    39      0.233808   9 H  s                33     -0.171033   6 C  pz        
+    48      0.389504  10 C  pz               44      0.345198  10 C  pz        
+    18      0.293329   2 C  pz               14      0.249882   2 C  pz        
+    39      0.233794   9 H  s                33     -0.171029   6 C  pz        
+    29     -0.148327   6 C  pz               32     -0.126640   6 C  py        
+    38      0.119840   9 H  s                28     -0.117646   6 C  py        
 
- Vector   17  Occ=0.000000D+00  E= 4.209999D-02
+ Vector   17  Occ=0.000000D+00  E= 4.210358D-02
               MO Center=  3.3D-02,  3.7D-01, -2.6D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.664587   2 C  pz               48     -0.593222  10 C  pz        
-    39      0.529274   9 H  s                20      0.418673   3 H  s         
-    14      0.378474   2 C  pz               44     -0.294693  10 C  pz        
-    35     -0.157604   7 H  s                45      0.154834  10 C  s         
+    18      0.664675   2 C  pz               48     -0.593327  10 C  pz        
+    39      0.528732   9 H  s                20      0.418596   3 H  s         
+    14      0.378514   2 C  pz               44     -0.294747  10 C  pz        
+    35     -0.157808   7 H  s                45      0.154938  10 C  s         
+     9      0.142798   1 C  pz               24     -0.138046   5 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 5.236590D-02
+ Vector   18  Occ=0.000000D+00  E= 5.238079D-02
               MO Center=  8.7D-01, -7.6D-01, -5.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.033449   9 H  s                30     -0.887376   6 C  s         
-    33      0.535488   6 C  pz               35      0.430827   7 H  s         
-    32      0.391775   6 C  py                6     -0.295065   1 C  s         
-    24      0.249472   5 H  s                29      0.239739   6 C  pz        
-    45     -0.240438  10 C  s                20      0.185140   3 H  s         
+    39      1.033767   9 H  s                30     -0.887509   6 C  s         
+    33      0.535485   6 C  pz               35      0.430854   7 H  s         
+    32      0.391794   6 C  py                6     -0.295206   1 C  s         
+    24      0.249453   5 H  s                29      0.239712   6 C  pz        
+    45     -0.240375  10 C  s                20      0.185421   3 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.350374D-01
-              MO Center=  1.0D-01,  1.0D-01,  1.0D-01, r^2= 6.2D+00
+ Vector   19  Occ=0.000000D+00  E= 1.350392D-01
+              MO Center=  1.0D-01,  1.0D-01,  9.9D-02, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.312144   1 C  s                37     -1.017555   8 H  s         
-    22     -0.921137   4 H  s                30      0.678657   6 C  s         
-    52     -0.664361  12 H  s                45      0.572359  10 C  s         
-    31      0.565394   6 C  px               24     -0.538230   5 H  s         
-    47      0.518210  10 C  py               50     -0.450858  11 H  s         
+     6      1.312115   1 C  s                37     -1.017539   8 H  s         
+    22     -0.921166   4 H  s                30      0.678490   6 C  s         
+    52     -0.664421  12 H  s                45      0.572398  10 C  s         
+    31      0.565395   6 C  px               24     -0.538167   5 H  s         
+    47      0.518220  10 C  py               50     -0.450858  11 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.683587D-01
+ Vector   20  Occ=0.000000D+00  E= 1.683576D-01
               MO Center=  4.2D-01, -6.7D-01,  3.3D-01, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.080426   7 H  s                24      0.902307   5 H  s         
-    37     -0.855339   8 H  s                33     -0.751151   6 C  pz        
-     8      0.641203   1 C  py               32      0.584646   6 C  py        
-     6     -0.572861   1 C  s                20      0.458627   3 H  s         
-    39     -0.423916   9 H  s                50      0.425240  11 H  s         
+    35      1.080474   7 H  s                24      0.901844   5 H  s         
+    37     -0.855247   8 H  s                33     -0.751224   6 C  pz        
+     8      0.640886   1 C  py               32      0.584535   6 C  py        
+     6     -0.572602   1 C  s                20      0.458445   3 H  s         
+    39     -0.423984   9 H  s                50      0.425658  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.725300D-01
+ Vector   21  Occ=0.000000D+00  E= 1.725261D-01
               MO Center= -8.5D-01,  1.9D-01,  2.9D-01, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.023438   5 H  s                22      0.977076   4 H  s         
-    50      0.909466  11 H  s                 7      0.737376   1 C  px        
-    46      0.685106  10 C  px               52     -0.681995  12 H  s         
-     8     -0.589350   1 C  py                6      0.419058   1 C  s         
-    31      0.302604   6 C  px                9      0.278027   1 C  pz        
+    24     -1.023838   5 H  s                22      0.976966   4 H  s         
+    50      0.909298  11 H  s                 7      0.737239   1 C  px        
+    46      0.684940  10 C  px               52     -0.681832  12 H  s         
+     8     -0.589580   1 C  py                6      0.419531   1 C  s         
+    31      0.302427   6 C  px                9      0.278071   1 C  pz        
 
- Vector   22  Occ=0.000000D+00  E= 1.845650D-01
+ Vector   22  Occ=0.000000D+00  E= 1.845623D-01
               MO Center=  1.5D-02, -8.8D-01,  1.8D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.686965   1 C  s                30     -1.230824   6 C  s         
-    35      1.224122   7 H  s                20     -0.995109   3 H  s         
-    22     -0.658772   4 H  s                37      0.616992   8 H  s         
-    33     -0.604689   6 C  pz               24     -0.537420   5 H  s         
-    45     -0.337993  10 C  s                31     -0.334357   6 C  px        
+     6      1.686879   1 C  s                30     -1.230779   6 C  s         
+    35      1.224006   7 H  s                20     -0.995062   3 H  s         
+    22     -0.658827   4 H  s                37      0.617132   8 H  s         
+    33     -0.604695   6 C  pz               24     -0.537463   5 H  s         
+    45     -0.337945  10 C  s                31     -0.334423   6 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.029560D-01
+ Vector   23  Occ=0.000000D+00  E= 2.029555D-01
               MO Center=  5.5D-01,  1.1D+00,  1.1D-02, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.822501  10 C  s                30     -1.256285   6 C  s         
-    52     -1.202900  12 H  s                50     -1.041942  11 H  s         
-    37      0.758055   8 H  s                 6     -0.598927   1 C  s         
-    35      0.555302   7 H  s                17     -0.521652   2 C  py        
-    47      0.453926  10 C  py               15      0.395764   2 C  s         
+    45      1.822452  10 C  s                30     -1.256281   6 C  s         
+    52     -1.202837  12 H  s                50     -1.041958  11 H  s         
+    37      0.758154   8 H  s                 6     -0.599014   1 C  s         
+    35      0.555201   7 H  s                17     -0.521668   2 C  py        
+    47      0.453943  10 C  py               15      0.395862   2 C  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.107429D-01
+ Vector   24  Occ=0.000000D+00  E= 2.107444D-01
               MO Center= -1.1D+00, -8.4D-01, -1.8D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.498397   3 H  s                 9      1.273543   1 C  pz        
-    24     -0.903667   5 H  s                22     -0.749957   4 H  s         
-    15      0.641097   2 C  s                45     -0.566225  10 C  s         
-    30     -0.479681   6 C  s                18     -0.373732   2 C  pz        
-     5      0.330428   1 C  pz                8      0.304278   1 C  py        
+    20      1.498435   3 H  s                 9      1.273547   1 C  pz        
+    24     -0.903633   5 H  s                22     -0.749890   4 H  s         
+    15      0.641117   2 C  s                45     -0.566440  10 C  s         
+    30     -0.479425   6 C  s                18     -0.373747   2 C  pz        
+     5      0.330427   1 C  pz                8      0.304249   1 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.426208D-01
+ Vector   25  Occ=0.000000D+00  E= 2.426162D-01
               MO Center= -4.1D-02,  2.6D-01,  2.2D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.969841   4 H  s                50     -0.923316  11 H  s         
-    37     -0.901085   8 H  s                35      0.875845   7 H  s         
-     8     -0.864044   1 C  py               52      0.793130  12 H  s         
-    32      0.773998   6 C  py               46     -0.722027  10 C  px        
-    24     -0.685933   5 H  s                 6     -0.577845   1 C  s         
+    22      0.969951   4 H  s                50     -0.923307  11 H  s         
+    37     -0.901076   8 H  s                35      0.875685   7 H  s         
+     8     -0.864106   1 C  py               52      0.793013  12 H  s         
+    32      0.773978   6 C  py               46     -0.721939  10 C  px        
+    24     -0.685925   5 H  s                 6     -0.577922   1 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.651588D-01
+ Vector   26  Occ=0.000000D+00  E= 2.651562D-01
               MO Center= -3.4D-01, -2.4D-01,  1.4D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.926739   2 C  s                 7     -1.148392   1 C  px        
-     6     -1.136936   1 C  s                31      0.980903   6 C  px        
-    30     -0.954507   6 C  s                45     -0.776735  10 C  s         
-    50      0.637198  11 H  s                17     -0.632681   2 C  py        
-     8     -0.492750   1 C  py               46      0.447429  10 C  px        
+    15      2.926661   2 C  s                 7     -1.148342   1 C  px        
+     6     -1.136894   1 C  s                31      0.980925   6 C  px        
+    30     -0.954522   6 C  s                45     -0.776696  10 C  s         
+    50      0.637199  11 H  s                17     -0.632775   2 C  py        
+     8     -0.492809   1 C  py               46      0.447409  10 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.599838D-01
-              MO Center=  4.4D-01,  2.1D-03, -6.6D-03, r^2= 4.7D+00
+ Vector   27  Occ=0.000000D+00  E= 3.599785D-01
+              MO Center=  4.4D-01,  2.2D-03, -6.7D-03, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.583471   2 C  px               30     -1.812500   6 C  s         
-    46     -1.383957  10 C  px               31      1.281441   6 C  px        
-    15      1.251078   2 C  s                32     -1.239690   6 C  py        
-     6      1.067292   1 C  s                52      1.016554  12 H  s         
-    50     -1.006932  11 H  s                 7      0.900221   1 C  px        
+    16      2.583368   2 C  px               30     -1.812373   6 C  s         
+    46     -1.384080  10 C  px               31      1.281359   6 C  px        
+    15      1.250906   2 C  s                32     -1.239570   6 C  py        
+     6      1.067239   1 C  s                52      1.016681  12 H  s         
+    50     -1.007025  11 H  s                 7      0.900161   1 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 4.391871D-01
+ Vector   28  Occ=0.000000D+00  E= 4.391935D-01
               MO Center=  1.4D-01,  1.0D+00, -1.2D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.132264   2 C  py               45     -2.793554  10 C  s         
-    47      2.793967  10 C  py               15      2.018962   2 C  s         
-    31     -1.173714   6 C  px               37      0.771470   8 H  s         
-     7      0.759944   1 C  px               30      0.690246   6 C  s         
-    22      0.627458   4 H  s                 8     -0.557952   1 C  py        
+    17      3.132393   2 C  py               45     -2.793975  10 C  s         
+    47      2.794219  10 C  py               15      2.019551   2 C  s         
+    31     -1.173570   6 C  px               37      0.771384   8 H  s         
+     7      0.759952   1 C  px               30      0.690109   6 C  s         
+    22      0.627386   4 H  s                 8     -0.557891   1 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.437437D-01
+ Vector   29  Occ=0.000000D+00  E= 6.437496D-01
               MO Center= -1.4D-01, -6.4D-01,  8.9D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.623407   6 C  px                7     -0.542805   1 C  px        
-    27     -0.496212   6 C  px                8      0.485137   1 C  py        
-     3      0.439264   1 C  px               21     -0.388925   4 H  s         
-    15      0.318897   2 C  s                 4     -0.310873   1 C  py        
-    36     -0.300947   8 H  s                43      0.289281  10 C  py        
+    31      0.623326   6 C  px                7     -0.542621   1 C  px        
+    27     -0.496205   6 C  px                8      0.485187   1 C  py        
+     3      0.439217   1 C  px               21     -0.388917   4 H  s         
+    15      0.318970   2 C  s                 4     -0.310908   1 C  py        
+    36     -0.300949   8 H  s                43      0.289304  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.821508D-01
+              MO Center= -3.8D-01, -1.5D-01, -4.7D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.654694   1 C  px               32     -0.612695   6 C  py        
+    46     -0.547383  10 C  px                8      0.503889   1 C  py        
+    17      0.502845   2 C  py                3     -0.455752   1 C  px        
+     9     -0.447116   1 C  pz               28      0.428721   6 C  py        
+     4     -0.395852   1 C  py               42      0.356255  10 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.183871D-01
+              MO Center= -5.2D-01, -4.4D-02,  1.9D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.680789   1 C  px                9      0.679033   1 C  pz        
+    44     -0.476928  10 C  pz                8      0.455767   1 C  py        
+    17      0.447838   2 C  py               48      0.412166  10 C  pz        
+    14     -0.402564   2 C  pz                3     -0.400042   1 C  px        
+    19      0.376232   3 H  s                 5     -0.371444   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.293418D-01
+              MO Center=  4.3D-01, -1.2D-01, -3.6D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31     -0.791293   6 C  px               17      0.756830   2 C  py        
+     9     -0.525054   1 C  pz               15     -0.516333   2 C  s         
+    32      0.512072   6 C  py               28     -0.486805   6 C  py        
+     7      0.482401   1 C  px               27      0.443370   6 C  px        
+    43      0.426502  10 C  py               45     -0.407325  10 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.817551D-01
+              MO Center=  5.3D-01, -6.3D-02,  3.8D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.067871   6 C  pz               17     -0.750809   2 C  py        
+    29     -0.674339   6 C  pz               48      0.623252  10 C  pz        
+     9     -0.495790   1 C  pz               44     -0.492946  10 C  pz        
+    31      0.445889   6 C  px               45      0.438256  10 C  s         
+    18     -0.413149   2 C  pz                5      0.284138   1 C  pz        
+
+ Vector   34  Occ=0.000000D+00  E= 7.984680D-01
+              MO Center=  5.2D-01, -3.5D-01, -1.8D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.181193   2 C  py                8     -0.783294   1 C  py        
+    39      0.769654   9 H  s                45     -0.651714  10 C  s         
+     9     -0.575027   1 C  pz               38     -0.569284   9 H  s         
+    18      0.553475   2 C  pz               30      0.555388   6 C  s         
+    46      0.551497  10 C  px               36     -0.420378   8 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.129492D-01
+              MO Center=  3.7D-01,  3.9D-01, -1.7D-04, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.712487   2 C  py               44     -0.709555  10 C  pz        
+    48      0.709897  10 C  pz               33     -0.702118   6 C  pz        
+    45     -0.586114  10 C  s                39     -0.522999   9 H  s         
+    31     -0.514848   6 C  px               29      0.454441   6 C  pz        
+    18     -0.342154   2 C  pz                8     -0.312649   1 C  py        
+
+ Vector   36  Occ=0.000000D+00  E= 8.607526D-01
+              MO Center= -1.3D-01,  4.7D-01,  5.3D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.128459   2 C  px               31      0.770120   6 C  px        
+    17     -0.710561   2 C  py               49      0.582289  11 H  s         
+    12     -0.558685   2 C  px                7      0.516229   1 C  px        
+    47     -0.499446  10 C  py               30     -0.435803   6 C  s         
+     8      0.420285   1 C  py               13      0.408721   2 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.676546D-01
+              MO Center=  4.0D-02,  6.0D-01,  1.6D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.927367   2 C  px               47      0.712363  10 C  py        
+     7      0.663116   1 C  px               51     -0.579186  12 H  s         
+    12     -0.489081   2 C  px               13     -0.460665   2 C  py        
+     8      0.442426   1 C  py               43     -0.428994  10 C  py        
+    17      0.425554   2 C  py               33     -0.344744   6 C  pz        
+
+ Vector   38  Occ=0.000000D+00  E= 9.093572D-01
+              MO Center= -2.0D-01, -3.6D-01, -1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.215371   1 C  pz               18     -1.190112   2 C  pz        
+    17      1.018246   2 C  py               33      0.864525   6 C  pz        
+    16     -0.814796   2 C  px                8     -0.767654   1 C  py        
+    45     -0.701523  10 C  s                24     -0.672134   5 H  s         
+    30      0.658027   6 C  s                14      0.614303   2 C  pz        
+
+ Vector   39  Occ=0.000000D+00  E= 9.797053D-01
+              MO Center=  7.9D-01, -3.4D-02, -1.9D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.058142   6 C  py               37     -1.001695   8 H  s         
+    16     -0.952676   2 C  px               46      0.894561  10 C  px        
+    52     -0.768423  12 H  s                 6     -0.724253   1 C  s         
+    18      0.677127   2 C  pz               39      0.655785   9 H  s         
+    33     -0.598245   6 C  pz               35      0.557247   7 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 1.003732D+00
+              MO Center= -6.5D-01, -5.6D-01, -1.7D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.486576   1 C  py               22     -1.008375   4 H  s         
+    20      0.787302   3 H  s                30     -0.772170   6 C  s         
+     7     -0.739627   1 C  px               17     -0.729637   2 C  py        
+     4     -0.723368   1 C  py               16      0.688822   2 C  px        
+    32     -0.563656   6 C  py               45      0.550757  10 C  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.026607D+00
+              MO Center=  4.3D-01, -4.0D-01,  3.5D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.062497   7 H  s                46      0.812985  10 C  px        
+    32      0.750089   6 C  py               17     -0.739057   2 C  py        
+    16     -0.720552   2 C  px               34     -0.716924   7 H  s         
+    50      0.656129  11 H  s                 6     -0.580795   1 C  s         
+    37     -0.571380   8 H  s                33     -0.552707   6 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.065140D+00
+              MO Center=  2.0D-02,  2.6D-01,  5.7D-02, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.382955  10 C  px               52     -1.128339  12 H  s         
+    50      0.983007  11 H  s                24      0.856793   5 H  s         
+    35     -0.774039   7 H  s                37      0.747135   8 H  s         
+    42     -0.695967  10 C  px               32     -0.630520   6 C  py        
+    20     -0.565777   3 H  s                 9     -0.507744   1 C  pz        
+
+ Vector   43  Occ=0.000000D+00  E= 1.079777D+00
+              MO Center= -6.2D-01, -3.9D-01, -1.3D-01, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.056465   3 H  s                46      0.846995  10 C  px        
+    24     -0.829325   5 H  s                52     -0.762429  12 H  s         
+    19     -0.666298   3 H  s                50      0.668382  11 H  s         
+    23      0.654626   5 H  s                 9      0.526604   1 C  pz        
+     5     -0.514608   1 C  pz               39     -0.516784   9 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.091963D+00
+              MO Center= -9.9D-01, -3.8D-01,  1.3D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      0.907358   4 H  s                22     -0.771777   4 H  s         
+    46     -0.682793  10 C  px               32      0.557823   6 C  py        
+    23     -0.496842   5 H  s                16     -0.437491   2 C  px        
+    19     -0.407396   3 H  s                20      0.407642   3 H  s         
+    31      0.408866   6 C  px               24      0.390334   5 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.138189D+00
+              MO Center=  1.2D-01, -6.7D-01,  3.0D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.324518   6 C  px               17     -1.169026   2 C  py        
+    37     -0.865316   8 H  s                35     -0.830236   7 H  s         
+    16      0.777732   2 C  px               22      0.740779   4 H  s         
+    34      0.666453   7 H  s                 7      0.610062   1 C  px        
+    47     -0.610692  10 C  py               45      0.579531  10 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.140200D+00
+              MO Center=  2.6D-02,  4.6D-01, -1.0D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.315944  10 C  py               50     -0.978123  11 H  s         
+    17      0.906510   2 C  py               22      0.808939   4 H  s         
+    52     -0.709053  12 H  s                 7      0.704449   1 C  px        
+    32      0.659143   6 C  py               36     -0.617438   8 H  s         
+    43     -0.620094  10 C  py               37      0.574633   8 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.220491D+00
+              MO Center=  5.4D-01, -2.0D-01, -1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.279294   2 C  py               45     -1.895544  10 C  s         
+    30      1.180278   6 C  s                47      1.185204  10 C  py        
+    15      0.870248   2 C  s                 6      0.852227   1 C  s         
+    32     -0.852080   6 C  py               13     -0.732660   2 C  py        
+     7      0.717536   1 C  px               16      0.604143   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.460784D+00
+              MO Center= -1.0D-01,  4.5D-01, -8.4D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      2.626131  10 C  s                17     -1.291388   2 C  py        
+    41     -1.233986  10 C  s                16     -1.227369   2 C  px        
+    11     -0.821311   2 C  s                30      0.805962   6 C  s         
+    52     -0.742089  12 H  s                 2     -0.674851   1 C  s         
+    46      0.648807  10 C  px                7     -0.595697   1 C  px        
+
+ Vector   49  Occ=0.000000D+00  E= 1.494795D+00
+              MO Center=  1.9D-02,  7.8D-01, -1.7D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      4.132497   2 C  px               46     -2.595759  10 C  px        
+    30     -2.430421   6 C  s                 6      1.690882   1 C  s         
+    45      1.111264  10 C  s                50     -0.897551  11 H  s         
+    12     -0.779924   2 C  px                8      0.714398   1 C  py        
+    17     -0.709103   2 C  py               32     -0.703932   6 C  py        
+
+ Vector   50  Occ=0.000000D+00  E= 1.761561D+00
+              MO Center=  4.9D-01, -1.8D-01,  4.6D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.129825   6 C  s                 6      2.360150   1 C  s         
+    26     -1.529085   6 C  s                45     -1.512146  10 C  s         
+    15     -1.333558   2 C  s                17      1.017359   2 C  py        
+     2     -0.977619   1 C  s                41      0.787539  10 C  s         
+    32      0.657603   6 C  py               37     -0.613536   8 H  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.829464D+00
+              MO Center=  2.2D-01,  3.0D-01,  1.9D-02, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.666542   2 C  s                45     -3.654304  10 C  s         
+    30     -2.563108   6 C  s                11     -1.581270   2 C  s         
+    16      1.483159   2 C  px               17      1.287929   2 C  py        
+    47      1.176437  10 C  py                6      1.151308   1 C  s         
+    41      1.011736  10 C  s                32     -0.761506   6 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.041202D+00
+              MO Center= -5.0D-01, -5.7D-01,  3.1D-03, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.688514   1 C  s                15     -2.424718   2 C  s         
+    16      2.174325   2 C  px               30     -2.097264   6 C  s         
+     2     -1.653650   1 C  s                26      0.978800   6 C  s         
+    11      0.952298   2 C  s                 7      0.862368   1 C  px        
+    45      0.865180  10 C  s                32     -0.553145   6 C  py        
 
 
  center of mass
  --------------
- x =   0.04475416 y =  -0.03126153 z =   0.02369345
+ x =   0.04474841 y =  -0.03125187 z =   0.02368199
 
  moments of inertia (a.u.)
  ------------------
-         189.568875434475          -8.804137687596           7.602958263343
-          -8.804137687596         213.365157132719          18.880408517830
-           7.602958263343          18.880408517830         371.392649867297
+         189.568814907960          -8.804482133360           7.604610229994
+          -8.804482133360         213.363312893184          18.878914049128
+           7.604610229994          18.878914049128         371.391515123817
 
      Multipole analysis of the density
      ---------------------------------
@@ -5483,19 +7691,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.011130     -0.553244     -0.553244      1.095358
-     1   0 1 0     -0.283235      0.831047      0.831047     -1.945329
-     1   0 0 1      0.078614     -0.254381     -0.254381      0.587377
+     1   1 0 0     -0.011160     -0.553186     -0.553186      1.095211
+     1   0 1 0     -0.283156      0.830963      0.830963     -1.945083
+     1   0 0 1      0.078606     -0.254239     -0.254239      0.587085
 
-     2   2 0 0    -18.885703    -73.887943    -73.887943    128.890183
-     2   1 1 0      0.310776     -3.067037     -3.067037      6.444851
-     2   1 0 1      0.189643      2.742279      2.742279     -5.294914
-     2   0 2 0    -20.245703    -65.872021    -65.872021    111.498338
-     2   0 1 1     -0.408229      5.446711      5.446711    -11.301652
-     2   0 0 2    -20.582108    -17.628570    -17.628570     14.675031
+     2   2 0 0    -18.885770    -73.887606    -73.887606    128.889442
+     2   1 1 0      0.310876     -3.067096     -3.067096      6.445068
+     2   1 0 1      0.189692      2.742685      2.742685     -5.295678
+     2   0 2 0    -20.245475    -65.871962    -65.871962    111.498448
+     2   0 1 1     -0.408322      5.446388      5.446388    -11.301097
+     2   0 0 2    -20.582012    -17.628412    -17.628412     14.674812
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -5516,28 +7785,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.399326  -1.301865   0.252698   -0.005355  -0.003964  -0.006530
-   2 C       0.090452   0.100363   0.049309    0.042429  -0.057514  -0.039405
-   3 H      -2.798163  -2.305499  -1.477940    0.001762   0.007106   0.011066
-   4 H      -3.952217  -0.024377   0.617114    0.004927  -0.006810  -0.000452
-   5 H      -2.346378  -2.683382   1.763505   -0.000984   0.006458  -0.006897
-   6 C       2.364983  -1.364022   0.120439   -0.006403   0.002413   0.085780
-   7 H       2.494266  -2.748561   1.616654    0.003694   0.020687   0.013224
-   8 H       4.102498  -0.265528  -0.020617    0.001628  -0.002961  -0.003736
-   9 H       1.606594  -1.493652  -2.276111   -0.050517   0.046961  -0.049059
-  10 C       0.179922   2.600454  -0.298754   -0.001122  -0.008857  -0.015941
-  11 H      -1.415956   3.803774   0.049820    0.010698  -0.003001   0.012016
-  12 H       1.988528   3.562308  -0.427199   -0.000757  -0.000518  -0.000066
+   1 C      -2.399320  -1.301872   0.252690   -0.005351  -0.003971  -0.006539
+   2 C       0.090432   0.100436   0.049313    0.042418  -0.057447  -0.039410
+   3 H      -2.798165  -2.305499  -1.477942    0.001760   0.007106   0.011069
+   4 H      -3.952213  -0.024380   0.617126    0.004927  -0.006807  -0.000451
+   5 H      -2.346373  -2.683403   1.763512   -0.000986   0.006452  -0.006891
+   6 C       2.364964  -1.364031   0.120365   -0.006405   0.002414   0.085750
+   7 H       2.494265  -2.748581   1.616680    0.003699   0.020667   0.013246
+   8 H       4.102506  -0.265526  -0.020592    0.001635  -0.002958  -0.003732
+   9 H       1.606602  -1.493629  -2.276076   -0.050517   0.046963  -0.049055
+  10 C       0.179926   2.600449  -0.298735   -0.001124  -0.008894  -0.015934
+  11 H      -1.415945   3.803761   0.049793    0.010703  -0.003007   0.012014
+  12 H       1.988524   3.562290  -0.427215   -0.000760  -0.000520  -0.000066
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     2
- neb: final energy  -156.29398005736843     
+ neb: final energy  -156.29399306314377     
  neb: running bead                     3
 
                                  NWChem DFT Module
@@ -5547,6 +7816,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -5563,9 +7842,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -5594,7 +7873,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -5606,331 +7885,581 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:     30.9
-   Time prior to 1st pass:     30.9
+   Time after variat. SCF:      7.4
+   Time prior to 1st pass:      7.4
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 216105
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.965D+05 #integrals = 8.935D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1152472
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
- Grid integrated density:      31.999959578256
+ Grid integrated density:      31.999959575648
  Requested integration accuracy:   0.10E-05
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12226574
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.61            85606916
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.1719169378 -2.78D+02  4.26D-05  3.81D-06    31.7
- Grid integrated density:      31.999959577896
+ d= 0,ls=0.0,diis     1   -156.1719231212 -2.78D+02  4.54D-05  4.26D-06     7.4
+ Grid integrated density:      31.999959575028
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     2   -156.1719175469 -6.09D-07  1.07D-05  1.37D-07    32.0
- Grid integrated density:      31.999959579432
+ d= 0,ls=0.0,diis     2   -156.1719237415 -6.20D-07  1.90D-05  4.57D-07     7.5
+ Grid integrated density:      31.999959577164
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     3   -156.1719175457  1.19D-09  7.39D-06  1.68D-07    32.3
- Grid integrated density:      31.999959579091
+ d= 0,ls=0.0,diis     3   -156.1719237509 -9.32D-09  1.29D-05  4.23D-07     7.5
+ Grid integrated density:      31.999959576637
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     4   -156.1719175701 -2.44D-08  3.27D-06  5.60D-09    32.6
- Grid integrated density:      31.999959579177
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     5   -156.1719175694  6.86D-10  1.97D-06  9.94D-09    32.9
- Grid integrated density:      31.999959579236
- Requested integration accuracy:   0.10E-05
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.1719175710 -1.60D-09  1.57D-07  3.83D-11    33.2
- Grid integrated density:      31.999959579220
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     7   -156.1719175710 -6.88D-12  4.57D-08  2.78D-12    33.5
+ d= 0,ls=0.0,diis     4   -156.1719238049 -5.40D-08  5.20D-06  4.64D-08     7.5
 
 
-         Total DFT energy =     -156.171917571045
-      One electron energy =     -449.250074630371
-           Coulomb energy =      195.871854589311
-    Exchange-Corr. energy =      -24.572671901188
- Nuclear repulsion energy =      121.778974371204
+         Total DFT energy =     -156.171923804880
+      One electron energy =     -449.249740782034
+           Coulomb energy =      195.871668871004
+    Exchange-Corr. energy =      -24.572668918638
+ Nuclear repulsion energy =      121.778817024788
 
- Numeric. integr. density =       31.999959579220
+ Numeric. integr. density =       31.999959576637
 
-     Total iterative time =      2.6s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.008664D+01
-              MO Center=  2.1D-01,  1.1D+00, -2.9D-01, r^2= 4.0D-01
+ Vector    1  Occ=2.000000D+00  E=-1.016988D+01
+              MO Center=  9.2D-02, -2.5D-02,  4.7D-02, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.950068  10 C  s                25      0.262036   6 C  s         
+    10      0.986598   2 C  s                11      0.114933   2 C  s         
+    15     -0.111724   2 C  s                30      0.030854   6 C  s         
+    45      0.030860  10 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.452951D-01
+ Vector    2  Occ=2.000000D+00  E=-1.012237D+01
+              MO Center= -1.2D+00, -7.4D-01,  1.5D-01, r^2= 2.9D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.986272   1 C  s                 2      0.112867   1 C  s         
+     6     -0.096303   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.008709D+01
+              MO Center=  1.2D+00, -5.8D-01,  2.3D-01, r^2= 3.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.951998   6 C  s                40     -0.255500  10 C  s         
+    26      0.104366   6 C  s                30     -0.079391   6 C  s         
+    41     -0.028944  10 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.008664D+01
+              MO Center=  2.1D-01,  1.2D+00, -3.0D-01, r^2= 3.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.951923  10 C  s                25      0.255220   6 C  s         
+    41      0.103813  10 C  s                45     -0.077512  10 C  s         
+    26      0.026901   6 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.452920D-01
               MO Center=  1.0D-01, -4.7D-02, -4.1D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468291   2 C  s                 6      0.195306   1 C  s         
-    10     -0.180049   2 C  s                11      0.173433   2 C  s         
+    15      0.468293   2 C  s                 6      0.195306   1 C  s         
+    10     -0.180049   2 C  s                11      0.173431   2 C  s         
+    30      0.137067   6 C  s                45      0.136483  10 C  s         
+    26      0.099189   6 C  s                41      0.099009  10 C  s         
+    25     -0.093133   6 C  s                40     -0.092939  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.087737D-01
+ Vector    6  Occ=2.000000D+00  E=-7.087724D-01
               MO Center= -7.4D-01, -4.8D-01,  8.8D-02, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.562540   1 C  s                 1     -0.186081   1 C  s         
-     2      0.176949   1 C  s                30     -0.163426   6 C  s         
-    45     -0.161980  10 C  s                12     -0.155547   2 C  px        
+     6      0.562540   1 C  s                 1     -0.186082   1 C  s         
+     2      0.176950   1 C  s                30     -0.163431   6 C  s         
+    45     -0.161965  10 C  s                12     -0.155546   2 C  px        
+    19      0.113314   3 H  s                21      0.110156   4 H  s         
+    23      0.110078   5 H  s                15     -0.101574   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.630407D-01
+ Vector    7  Occ=2.000000D+00  E=-6.630375D-01
               MO Center=  5.0D-01,  2.1D-01,  7.1D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.389088   6 C  s                45     -0.389262  10 C  s         
-    13     -0.206379   2 C  py               26      0.150825   6 C  s         
-    41     -0.151088  10 C  s         
+    30      0.389091   6 C  s                45     -0.389265  10 C  s         
+    13     -0.206378   2 C  py               26      0.150823   6 C  s         
+    41     -0.151089  10 C  s                25     -0.149079   6 C  s         
+    40      0.149341  10 C  s                12      0.115743   2 C  px        
+    34      0.100151   7 H  s                49     -0.100050  11 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.287273D-01
+ Vector    8  Occ=2.000000D+00  E=-5.287265D-01
               MO Center=  3.5D-01,  1.2D-01,  6.7D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.489287   2 C  s                30     -0.312211   6 C  s         
-    45     -0.312208  10 C  s                 6     -0.167831   1 C  s         
-    43     -0.158730  10 C  py        
+    15      0.489283   2 C  s                30     -0.312211   6 C  s         
+    45     -0.312208  10 C  s                 6     -0.167830   1 C  s         
+    43     -0.158723  10 C  py                3      0.140453   1 C  px        
+    27     -0.137289   6 C  px               36     -0.113022   8 H  s         
+    51     -0.112918  12 H  s                34     -0.109603   7 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.778445D-01
+ Vector    9  Occ=2.000000D+00  E=-4.778423D-01
               MO Center= -1.7D-01, -2.1D-01, -6.6D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.173094   2 C  px               16     -0.169348   2 C  px        
-     3      0.162512   1 C  px               14      0.154885   2 C  pz        
+    12     -0.173088   2 C  px               16     -0.169343   2 C  px        
+     3      0.162510   1 C  px               14      0.154887   2 C  pz        
+    42     -0.147729  10 C  px               19     -0.145672   3 H  s         
+     4      0.128514   1 C  py                6     -0.127565   1 C  s         
+    18      0.128013   2 C  pz                5      0.123091   1 C  pz        
 
- Vector   10  Occ=2.000000D+00  E=-4.507707D-01
+ Vector   10  Occ=2.000000D+00  E=-4.507690D-01
               MO Center=  3.2D-02, -3.8D-02,  1.2D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.207052   1 C  py               27      0.202493   6 C  px        
-    13      0.190992   2 C  py               43     -0.176763  10 C  py        
-    30      0.169023   6 C  s                45     -0.169283  10 C  s         
-    17      0.154393   2 C  py        
+     4      0.207054   1 C  py               27      0.202496   6 C  px        
+    13      0.190984   2 C  py               43     -0.176756  10 C  py        
+    30      0.169014   6 C  s                45     -0.169279  10 C  s         
+    17      0.154384   2 C  py                8      0.146945   1 C  py        
+    23     -0.129539   5 H  s                21      0.128113   4 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.379997D-01
+ Vector   11  Occ=2.000000D+00  E=-4.379985D-01
               MO Center= -5.6D-01, -3.8D-01,  6.6D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.275435   1 C  pz                9      0.212912   1 C  pz        
+     5      0.275434   1 C  pz                9      0.212911   1 C  pz        
+    19     -0.149604   3 H  s                28      0.148464   6 C  py        
+    12      0.133629   2 C  px               20     -0.132845   3 H  s         
+    21      0.115446   4 H  s                23      0.113352   5 H  s         
+    14      0.111355   2 C  pz               43     -0.110394  10 C  py        
 
- Vector   12  Occ=2.000000D+00  E=-3.807625D-01
+ Vector   12  Occ=2.000000D+00  E=-3.807610D-01
               MO Center= -5.8D-01, -3.4D-01,  2.5D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.247040   1 C  py               13     -0.212171   2 C  py        
-     8      0.204025   1 C  py               43      0.200977  10 C  py        
-    27     -0.184270   6 C  px               21      0.181191   4 H  s         
-    23     -0.181919   5 H  s                22      0.176469   4 H  s         
-    24     -0.177151   5 H  s         
+     4      0.247038   1 C  py               13     -0.212164   2 C  py        
+     8      0.204025   1 C  py               43      0.200971  10 C  py        
+    27     -0.184277   6 C  px               21      0.181191   4 H  s         
+    23     -0.181921   5 H  s                22      0.176469   4 H  s         
+    24     -0.177152   5 H  s                17     -0.143854   2 C  py        
 
- Vector   13  Occ=2.000000D+00  E=-3.608798D-01
+ Vector   13  Occ=2.000000D+00  E=-3.608785D-01
               MO Center= -1.2D-01, -2.7D-01, -2.8D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.248813   9 H  s                 5      0.209972   1 C  pz        
-    19     -0.183195   3 H  s                20     -0.179593   3 H  s         
-     9      0.177581   1 C  pz               14     -0.167760   2 C  pz        
-    18     -0.159195   2 C  pz               38      0.158072   9 H  s         
+    39      0.248822   9 H  s                 5      0.209975   1 C  pz        
+    19     -0.183190   3 H  s                20     -0.179585   3 H  s         
+     9      0.177582   1 C  pz               14     -0.167769   2 C  pz        
+    18     -0.159202   2 C  pz               38      0.158080   9 H  s         
+    44     -0.149162  10 C  pz               12     -0.135236   2 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.590995D-01
+ Vector   14  Occ=2.000000D+00  E=-3.590992D-01
               MO Center=  6.5D-01,  3.3D-01,  9.9D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.252999  10 C  px               28      0.232068   6 C  py        
-    46     -0.195974  10 C  px               34     -0.183757   7 H  s         
-    49      0.183556  11 H  s                35     -0.182239   7 H  s         
-    50      0.179519  11 H  s                32      0.172564   6 C  py        
+    42     -0.252970  10 C  px               28      0.232100   6 C  py        
+    46     -0.195952  10 C  px               34     -0.183770   7 H  s         
+    49      0.183546  11 H  s                35     -0.182257   7 H  s         
+    50      0.179507  11 H  s                32      0.172591   6 C  py        
+    29     -0.143755   6 C  pz               51     -0.144184  12 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.480495D-01
+ Vector   15  Occ=2.000000D+00  E=-3.480497D-01
               MO Center=  2.9D-01,  8.6D-02,  1.0D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.216559   1 C  px               42      0.192032  10 C  px        
-    12     -0.189942   2 C  px                7      0.173572   1 C  px        
-    52      0.170442  12 H  s                37      0.169543   8 H  s         
-    46      0.160832  10 C  px               27      0.158804   6 C  px        
-     6      0.154962   1 C  s         
+     3      0.216566   1 C  px               42      0.192067  10 C  px        
+    12     -0.189965   2 C  px                7      0.173576   1 C  px        
+    52      0.170464  12 H  s                37      0.169529   8 H  s         
+    46      0.160860  10 C  px               27      0.158803   6 C  px        
+     6      0.154956   1 C  s                51      0.149519  12 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-1.467051D-01
+ Vector   16  Occ=2.000000D+00  E=-1.467032D-01
               MO Center=  6.8D-01,  2.5D-01, -1.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.468984  10 C  pz               33     -0.412214   6 C  pz        
-    44      0.337239  10 C  pz               29     -0.275505   6 C  pz        
-    32     -0.240457   6 C  py               28     -0.205926   6 C  py        
+    48      0.468979  10 C  pz               33     -0.412220   6 C  pz        
+    44      0.337235  10 C  pz               29     -0.275510   6 C  pz        
+    32     -0.240462   6 C  py               28     -0.205929   6 C  py        
+    30      0.101235   6 C  s                45     -0.100756  10 C  s         
+    42      0.078126  10 C  px               46      0.076892  10 C  px        
 
- Vector   17  Occ=0.000000D+00  E=-6.433865D-02
+ Vector   17  Occ=0.000000D+00  E=-6.432513D-02
               MO Center=  5.0D-01, -8.6D-02, -9.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.905927   9 H  s                38      0.283925   9 H  s         
-    18      0.267815   2 C  pz               48      0.254859  10 C  pz        
-    33      0.242338   6 C  pz               30     -0.225164   6 C  s         
-    45     -0.224525  10 C  s                29      0.192811   6 C  pz        
-    44      0.185321  10 C  pz               15     -0.182566   2 C  s         
+    39      0.905931   9 H  s                38      0.283919   9 H  s         
+    18      0.267767   2 C  pz               48      0.254906  10 C  pz        
+    33      0.242364   6 C  pz               30     -0.225196   6 C  s         
+    45     -0.224558  10 C  s                29      0.192825   6 C  pz        
+    44      0.185345  10 C  pz               15     -0.182564   2 C  s         
 
- Vector   18  Occ=0.000000D+00  E= 2.994837D-02
+ Vector   18  Occ=0.000000D+00  E= 2.995136D-02
               MO Center=  2.4D-01, -9.3D-03, -1.9D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.741948   2 C  pz               20      0.406152   3 H  s         
-    48     -0.393304  10 C  pz               14      0.384491   2 C  pz        
-    33     -0.351234   6 C  pz               39      0.345107   9 H  s         
-    30      0.315535   6 C  s                45      0.316716  10 C  s         
-    15     -0.280773   2 C  s                32     -0.214836   6 C  py        
+    18      0.741983   2 C  pz               20      0.406173   3 H  s         
+    48     -0.393284  10 C  pz               14      0.384503   2 C  pz        
+    33     -0.351204   6 C  pz               39      0.345234   9 H  s         
+    30      0.315524   6 C  s                45      0.316700  10 C  s         
+    15     -0.280851   2 C  s                32     -0.214819   6 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.342452D-01
+ Vector   19  Occ=0.000000D+00  E= 1.342461D-01
               MO Center= -4.9D-01, -2.9D-01,  2.6D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.667528   1 C  s                22     -0.916993   4 H  s         
-    24     -0.920868   5 H  s                37     -0.649418   8 H  s         
-    52     -0.648211  12 H  s                20     -0.619815   3 H  s         
-    30      0.558675   6 C  s                45      0.557105  10 C  s         
-    47      0.461751  10 C  py               31      0.443937   6 C  px        
+     6      1.667522   1 C  s                22     -0.916997   4 H  s         
+    24     -0.920889   5 H  s                37     -0.649396   8 H  s         
+    52     -0.648162  12 H  s                20     -0.619816   3 H  s         
+    30      0.558683   6 C  s                45      0.557076  10 C  s         
+    47      0.461741  10 C  py               31      0.443923   6 C  px        
 
- Vector   20  Occ=0.000000D+00  E= 1.677220D-01
+ Vector   20  Occ=0.000000D+00  E= 1.677210D-01
               MO Center= -1.1D+00, -5.4D-01,  5.1D-01, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.233120   4 H  s                24     -1.226694   5 H  s         
-     8     -0.959525   1 C  py                7      0.542251   1 C  px        
-    35     -0.491827   7 H  s                50      0.488551  11 H  s         
-    32     -0.377283   6 C  py               46      0.345196  10 C  px        
-    52     -0.306301  12 H  s                37      0.300247   8 H  s         
+    22      1.233032   4 H  s                24     -1.226760   5 H  s         
+     8     -0.959691   1 C  py                7      0.541954   1 C  px        
+    35     -0.492177   7 H  s                50      0.488247  11 H  s         
+    32     -0.377475   6 C  py               46      0.344909  10 C  px        
+    52     -0.305916  12 H  s                37      0.300562   8 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.691805D-01
+ Vector   21  Occ=0.000000D+00  E= 1.691800D-01
               MO Center=  4.5D-01,  2.0D-01,  1.2D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.831353   8 H  s                52      0.829526  12 H  s         
-    35     -0.767511   7 H  s                50     -0.764253  11 H  s         
-     7     -0.717325   1 C  px               46     -0.666230  10 C  px        
-    15      0.551595   2 C  s                32     -0.451098   6 C  py        
-     8     -0.416353   1 C  py               31     -0.395077   6 C  px        
+    37      0.831219   8 H  s                52      0.829615  12 H  s         
+    35     -0.767362   7 H  s                50     -0.764487  11 H  s         
+     7     -0.717554   1 C  px               46     -0.666358  10 C  px        
+    15      0.551686   2 C  s                32     -0.450956   6 C  py        
+     8     -0.415913   1 C  py               31     -0.395073   6 C  px        
 
- Vector   22  Occ=0.000000D+00  E= 1.867567D-01
+ Vector   22  Occ=0.000000D+00  E= 1.867551D-01
               MO Center= -3.7D-01, -3.7D-01, -2.3D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.750204   1 C  s                20     -1.284247   3 H  s         
-    30     -0.776097   6 C  s                45     -0.772906  10 C  s         
-    50      0.721698  11 H  s                15     -0.717550   2 C  s         
-    35      0.715535   7 H  s                 9     -0.554540   1 C  pz        
-    37      0.529903   8 H  s                52      0.522959  12 H  s         
+     6      1.750218   1 C  s                20     -1.284207   3 H  s         
+    30     -0.776212   6 C  s                45     -0.772891  10 C  s         
+    50      0.721573  11 H  s                15     -0.717463   2 C  s         
+    35      0.715488   7 H  s                 9     -0.554455   1 C  pz        
+    37      0.530088   8 H  s                52      0.523064  12 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.069683D-01
-              MO Center= -8.8D-01, -6.2D-01, -6.0D-03, r^2= 4.9D+00
+ Vector   23  Occ=0.000000D+00  E= 2.069696D-01
+              MO Center= -8.8D-01, -6.2D-01, -6.1D-03, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.292628   3 H  s                 9      1.210809   1 C  pz        
-    22     -0.906238   4 H  s                24     -0.906303   5 H  s         
-    30     -0.842183   6 C  s                45     -0.788736  10 C  s         
-    15      0.633155   2 C  s                35      0.440425   7 H  s         
-    37      0.425689   8 H  s                50      0.410552  11 H  s         
+    20      1.292751   3 H  s                 9      1.210847   1 C  pz        
+    22     -0.906179   4 H  s                24     -0.906258   5 H  s         
+    30     -0.842373   6 C  s                45     -0.788454  10 C  s         
+    15      0.633218   2 C  s                35      0.440510   7 H  s         
+    37      0.425791   8 H  s                50      0.410364  11 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.127987D-01
+ Vector   24  Occ=0.000000D+00  E= 2.127993D-01
               MO Center=  9.6D-01,  5.4D-01,  2.0D-01, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -1.682173  10 C  s                30      1.657141   6 C  s         
-    52      1.000546  12 H  s                37     -0.986299   8 H  s         
-    50      0.949627  11 H  s                35     -0.937400   7 H  s         
-    17      0.447655   2 C  py               47     -0.301580  10 C  py        
-    33      0.272833   6 C  pz               16     -0.247486   2 C  px        
+    45     -1.682316  10 C  s                30      1.656984   6 C  s         
+    52      1.000605  12 H  s                37     -0.986170   8 H  s         
+    50      0.949747  11 H  s                35     -0.937341   7 H  s         
+    17      0.447659   2 C  py               47     -0.301618  10 C  py        
+    33      0.272825   6 C  pz               16     -0.247436   2 C  px        
 
  Vector   25  Occ=0.000000D+00  E= 2.550394D-01
               MO Center=  4.2D-01,  2.2D-01,  2.9D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.078532   7 H  s                50     -1.056532  11 H  s         
-    37     -0.921059   8 H  s                52      0.914402  12 H  s         
-    46     -0.899822  10 C  px               32      0.808987   6 C  py        
-    22      0.713255   4 H  s                24     -0.707410   5 H  s         
-     8     -0.614698   1 C  py               33     -0.456238   6 C  pz        
+    35      1.078509   7 H  s                50     -1.056404  11 H  s         
+    37     -0.921163   8 H  s                52      0.914452  12 H  s         
+    46     -0.899770  10 C  px               32      0.809000   6 C  py        
+    22      0.713261   4 H  s                24     -0.707381   5 H  s         
+     8     -0.614776   1 C  py               33     -0.456237   6 C  pz        
 
- Vector   26  Occ=0.000000D+00  E= 2.603054D-01
+ Vector   26  Occ=0.000000D+00  E= 2.603046D-01
               MO Center= -4.1D-01, -2.4D-01,  2.1D-01, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.829552   2 C  s                 6     -1.281214   1 C  s         
-     7     -1.118472   1 C  px               30     -0.776628   6 C  s         
-    45     -0.774894  10 C  s                31      0.761318   6 C  px        
-    16     -0.733683   2 C  px                8     -0.664998   1 C  py        
-    50      0.630412  11 H  s                46      0.608186  10 C  px        
+    15      2.829498   2 C  s                 6     -1.281156   1 C  s         
+     7     -1.118479   1 C  px               30     -0.776635   6 C  s         
+    45     -0.774878  10 C  s                31      0.761307   6 C  px        
+    16     -0.733632   2 C  px                8     -0.664909   1 C  py        
+    50      0.630553  11 H  s                46      0.608289  10 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.763560D-01
+ Vector   27  Occ=0.000000D+00  E= 3.763564D-01
               MO Center=  5.2D-01,  2.0D-01,  4.2D-03, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.481956   2 C  s                16      2.308906   2 C  px        
-    30     -1.640856   6 C  s                45     -1.639712  10 C  s         
-    47      1.528088  10 C  py               32     -1.499211   6 C  py        
-    17      1.198278   2 C  py                7      0.971385   1 C  px        
-     6      0.908934   1 C  s                46     -0.899652  10 C  px        
+    15      2.481929   2 C  s                16      2.308908   2 C  px        
+    30     -1.640879   6 C  s                45     -1.639661  10 C  s         
+    47      1.528028  10 C  py               32     -1.499192   6 C  py        
+    17      1.198214   2 C  py                7      0.971363   1 C  px        
+     6      0.908908   1 C  s                46     -0.899667  10 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 4.279108D-01
+ Vector   28  Occ=0.000000D+00  E= 4.279126D-01
               MO Center=  5.4D-01,  2.1D-01, -1.7D-02, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.700652   2 C  py               31     -2.046420   6 C  px        
-    47      1.900468  10 C  py               30      1.860455   6 C  s         
-    45     -1.864416  10 C  s                16     -1.519691   2 C  px        
-    18     -0.816427   2 C  pz               37      0.814704   8 H  s         
-    52     -0.814890  12 H  s                 8     -0.778668   1 C  py        
+    17      2.700639   2 C  py               31     -2.046381   6 C  px        
+    47      1.900500  10 C  py               30      1.860359   6 C  s         
+    45     -1.864410  10 C  s                16     -1.519617   2 C  px        
+    18     -0.816421   2 C  pz               37      0.814729   8 H  s         
+    52     -0.814905  12 H  s                 8     -0.778647   1 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.471710D-01
+ Vector   29  Occ=0.000000D+00  E= 6.471714D-01
               MO Center= -4.1D-01, -3.0D-01,  8.1D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.583412   1 C  py                4     -0.428342   1 C  py        
-    27     -0.416710   6 C  px               21     -0.384129   4 H  s         
-    23      0.385510   5 H  s                43      0.349644  10 C  py        
-     7     -0.329973   1 C  px               31      0.328673   6 C  px        
-    42      0.248749  10 C  px               46     -0.246183  10 C  px        
+     8      0.583402   1 C  py                4     -0.428338   1 C  py        
+    27     -0.416719   6 C  px               21     -0.384126   4 H  s         
+    23      0.385502   5 H  s                43      0.349644  10 C  py        
+     7     -0.329994   1 C  px               31      0.328710   6 C  px        
+    42      0.248737  10 C  px               46     -0.246170  10 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.719679D-01
+              MO Center= -4.7D-01, -3.7D-01, -5.0D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.810501   1 C  px                9     -0.614698   1 C  pz        
+     3     -0.593982   1 C  px               32     -0.558675   6 C  py        
+    46     -0.542469  10 C  px               16      0.373668   2 C  px        
+    39      0.369644   9 H  s                28      0.358992   6 C  py        
+     5      0.348994   1 C  pz               42      0.343447  10 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.083869D-01
+              MO Center= -7.1D-01, -4.1D-01,  2.7D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.736592   1 C  pz                7      0.715968   1 C  px        
+     8      0.626214   1 C  py               19      0.444132   3 H  s         
+     3     -0.440694   1 C  px               14     -0.424724   2 C  pz        
+     5     -0.400602   1 C  pz               15     -0.401751   2 C  s         
+     4     -0.369338   1 C  py               16      0.329345   2 C  px        
+
+ Vector   32  Occ=0.000000D+00  E= 7.459742D-01
+              MO Center=  3.8D-01,  3.5D-03, -3.7D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.038771   9 H  s                18      0.703352   2 C  pz        
+    16     -0.603467   2 C  px               31      0.566733   6 C  px        
+    47      0.566922  10 C  py                7     -0.542772   1 C  px        
+    38     -0.530164   9 H  s                14     -0.525334   2 C  pz        
+    43     -0.414876  10 C  py               15      0.370014   2 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.792417D-01
+              MO Center=  1.8D-01,  3.8D-02,  8.1D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.974592   1 C  pz               39     -0.547289   9 H  s         
+    18     -0.457106   2 C  pz               38      0.404022   9 H  s         
+    44      0.395537  10 C  pz                5     -0.383682   1 C  pz        
+    19      0.368776   3 H  s                28      0.332137   6 C  py        
+    36      0.313306   8 H  s                51      0.312739  12 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 7.896655D-01
+              MO Center=  6.5D-01,  2.2D-01, -1.6D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.728008  10 C  pz               48     -0.698586  10 C  pz        
+    29     -0.572606   6 C  pz               33      0.552890   6 C  pz        
+    32      0.454388   6 C  py               28     -0.443850   6 C  py        
+    17     -0.395604   2 C  py                8      0.324042   1 C  py        
+    45      0.245957  10 C  s                30     -0.243761   6 C  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.035393D-01
+              MO Center=  6.9D-01,  2.6D-01, -1.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.922315   6 C  pz               18     -0.833506   2 C  pz        
+    48      0.795165  10 C  pz               29     -0.618658   6 C  pz        
+    44     -0.536968  10 C  pz               47      0.493612  10 C  py        
+    17     -0.466939   2 C  py               15      0.436241   2 C  s         
+    16     -0.377864   2 C  px               14      0.375770   2 C  pz        
+
+ Vector   36  Occ=0.000000D+00  E= 8.603234D-01
+              MO Center=  6.3D-01,  3.3D-01,  2.4D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.910094   2 C  py               47      0.887801  10 C  py        
+    31     -0.720956   6 C  px               13     -0.555799   2 C  py        
+    16     -0.535059   2 C  px               34      0.495007   7 H  s         
+    49     -0.494848  11 H  s                33     -0.449351   6 C  pz        
+    36      0.369000   8 H  s                43     -0.368741  10 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.631977D-01
+              MO Center= -9.6D-02, -1.0D-01,  8.9D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.183734   2 C  px                7      0.810553   1 C  px        
+    12     -0.669496   2 C  px               47      0.653516  10 C  py        
+    18     -0.644565   2 C  pz               31      0.571977   6 C  px        
+     8      0.524056   1 C  py               17      0.492452   2 C  py        
+    27     -0.356972   6 C  px               43     -0.347619  10 C  py        
+
+ Vector   38  Occ=0.000000D+00  E= 9.332442D-01
+              MO Center= -5.4D-01, -4.0D-01, -3.6D-03, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.980891   2 C  py                8     -1.697894   1 C  py        
+    30      1.387570   6 C  s                45     -1.355308  10 C  s         
+    16     -1.222505   2 C  px                7      0.960821   1 C  px        
+    24     -0.908826   5 H  s                22      0.878068   4 H  s         
+     4      0.639853   1 C  py               18     -0.630239   2 C  pz        
+
+ Vector   39  Occ=0.000000D+00  E= 9.389377D-01
+              MO Center=  2.0D-01, -5.3D-02, -3.0D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -0.806283   9 H  s                16      0.735856   2 C  px        
+    17      0.702372   2 C  py               38      0.686651   9 H  s         
+     6      0.585635   1 C  s                15      0.582740   2 C  s         
+    32     -0.536449   6 C  py               46     -0.490545  10 C  px        
+    49     -0.478029  11 H  s                34     -0.459250   7 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 1.009236D+00
+              MO Center=  1.8D-01, -5.1D-03, -5.4D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.076522  10 C  px               16     -1.014526   2 C  px        
+     9     -0.976738   1 C  pz               37     -0.863970   8 H  s         
+    52     -0.861324  12 H  s                20     -0.845754   3 H  s         
+    32      0.833538   6 C  py                6     -0.736466   1 C  s         
+    35      0.659135   7 H  s                50      0.656291  11 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.053935D+00
+              MO Center= -3.1D-01, -3.2D-01, -1.8D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.053998   3 H  s                46      1.015939  10 C  px        
+    16     -0.901328   2 C  px               32      0.898054   6 C  py        
+    35      0.792308   7 H  s                50      0.789565  11 H  s         
+     6     -0.742406   1 C  s                19     -0.701098   3 H  s         
+    17     -0.611456   2 C  py                9      0.606652   1 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.067841D+00
+              MO Center=  1.4D-01,  5.6D-02,  2.3D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.279131  10 C  px               35     -1.005668   7 H  s         
+    50      1.007636  11 H  s                32     -0.972965   6 C  py        
+    37      0.920104   8 H  s                52     -0.921343  12 H  s         
+    24      0.785237   5 H  s                22     -0.778005   4 H  s         
+     8      0.679772   1 C  py               31     -0.668358   6 C  px        
+
+ Vector   43  Occ=0.000000D+00  E= 1.087557D+00
+              MO Center= -8.7D-01, -5.5D-01,  1.7D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.744128   3 H  s                24     -0.736444   5 H  s         
+    22     -0.719939   4 H  s                18      0.681271   2 C  pz        
+    23      0.623862   5 H  s                21      0.599787   4 H  s         
+    19     -0.511205   3 H  s                17      0.465367   2 C  py        
+    16      0.459066   2 C  px                5     -0.448784   1 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.090355D+00
+              MO Center= -8.6D-01, -4.7D-01,  2.7D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      0.992670  10 C  px               21     -0.780609   4 H  s         
+    23      0.759910   5 H  s                32     -0.700184   6 C  py        
+    22      0.620542   4 H  s                31     -0.603300   6 C  px        
+    24     -0.595630   5 H  s                37      0.578409   8 H  s         
+    52     -0.581129  12 H  s                42     -0.466287  10 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.140285D+00
+              MO Center=  1.2D+00,  5.6D-01, -5.6D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.306395  10 C  py               17      1.201906   2 C  py        
+    31     -0.927064   6 C  px               37      0.911393   8 H  s         
+    52     -0.909132  12 H  s                32      0.841888   6 C  py        
+    36     -0.727756   8 H  s                51      0.725079  12 H  s         
+    35      0.717188   7 H  s                50     -0.715464  11 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.156524D+00
+              MO Center= -3.6D-01, -2.4D-01,  1.7D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.185880   2 C  px                7      0.893816   1 C  px        
+    17      0.774007   2 C  py               22      0.726397   4 H  s         
+    24      0.728434   5 H  s                47      0.689304  10 C  py        
+    15      0.660024   2 C  s                31      0.600803   6 C  px        
+    35     -0.580534   7 H  s                50     -0.576997  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.226916D+00
+              MO Center=  1.9D-01,  8.2D-03, -2.4D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.814736   2 C  py               30      1.602631   6 C  s         
+    45     -1.604652  10 C  s                16     -1.579546   2 C  px        
+    31     -1.413252   6 C  px               46      1.327110  10 C  px        
+    18     -0.852315   2 C  pz               47      0.754552  10 C  py        
+    34     -0.694084   7 H  s                49      0.693196  11 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.460736D+00
+              MO Center=  1.7D-01, -2.2D-02, -9.6D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      3.436464   2 C  px                6      1.831358   1 C  s         
+    17      1.684621   2 C  py               46     -1.499510  10 C  px        
+    32     -1.297051   6 C  py               30     -1.098975   6 C  s         
+    45     -1.096036  10 C  s                18     -0.813681   2 C  pz        
+     7      0.737702   1 C  px               33      0.725784   6 C  pz        
+
+ Vector   49  Occ=0.000000D+00  E= 1.495397D+00
+              MO Center=  3.3D-01,  7.8D-02, -5.7D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.710912   6 C  s                45      1.714165  10 C  s         
+     6      1.327267   1 C  s                26     -1.103101   6 C  s         
+    41     -1.104433  10 C  s                 2     -0.730594   1 C  s         
+    18     -0.654456   2 C  pz               11     -0.530307   2 C  s         
+    37     -0.516069   8 H  s                52     -0.517183  12 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.670922D+00
+              MO Center=  7.1D-01,  3.3D-01,  7.7D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.356025   6 C  s                45     -3.345125  10 C  s         
+    17      1.812908   2 C  py               26     -1.383637   6 C  s         
+    41      1.380639  10 C  s                16     -1.025314   2 C  px        
+    31     -0.729950   6 C  px               47      0.696434  10 C  py        
+    18     -0.548708   2 C  pz               35     -0.462973   7 H  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.889605D+00
+              MO Center= -3.9D-01, -3.0D-01,  3.7D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.218924   1 C  s                45     -2.750181  10 C  s         
+    16      2.734343   2 C  px               30     -2.743661   6 C  s         
+    15      2.314161   2 C  s                 2     -1.588208   1 C  s         
+    17      1.442382   2 C  py               32     -0.956156   6 C  py        
+    47      0.868396  10 C  py               11     -0.740403   2 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.078238D+00
+              MO Center= -2.1D-01, -2.4D-01, -1.0D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.437404   2 C  s                 6     -3.149259   1 C  s         
+    11     -1.866477   2 C  s                30     -1.820865   6 C  s         
+    45     -1.822915  10 C  s                 2      1.146547   1 C  s         
+     7     -0.634732   1 C  px               47      0.601718  10 C  py        
+    38     -0.514446   9 H  s                32     -0.487245   6 C  py        
 
 
  center of mass
  --------------
- x =   0.08828997 y =  -0.10815609 z =   0.04655697
+ x =   0.08829536 y =  -0.10815693 z =   0.04654403
 
  moments of inertia (a.u.)
  ------------------
-         188.720597959207         -16.095038285958          -3.866709765486
-         -16.095038285958         218.433476116204          40.306545763692
-          -3.866709765486          40.306545763692         355.919835878014
+         188.721086847596         -16.095441144274          -3.866603373972
+         -16.095441144274         218.434541040057          40.306811518688
+          -3.866603373972          40.306811518688         355.921951125227
 
      Multipole analysis of the density
      ---------------------------------
@@ -5939,72 +8468,18 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.382626     -1.294098     -1.294098      2.205571
-     1   0 1 0     -0.258538      1.823845      1.823845     -3.906229
-     1   0 0 1     -0.133541     -0.651982     -0.651982      1.170423
+     1   1 0 0     -0.382691     -1.294200     -1.294200      2.205708
+     1   0 1 0     -0.258390      1.823930      1.823930     -3.906250
+     1   0 0 1     -0.133572     -0.651832     -0.651832      1.170093
 
-     2   2 0 0    -19.827432    -72.619425    -72.619425    125.411419
-     2   1 1 0      1.122763     -5.114772     -5.114772     11.352308
-     2   1 0 1     -0.505437     -1.130705     -1.130705      1.755972
-     2   0 2 0    -21.204113    -63.130184    -63.130184    105.056256
-     2   0 1 1      0.361896     12.529087     12.529087    -24.696277
-     2   0 0 2    -19.914988    -20.509587    -20.509587     21.104185
+     2   2 0 0    -19.827708    -72.619894    -72.619894    125.412080
+     2   1 1 0      1.122871     -5.114779     -5.114779     11.352430
+     2   1 0 1     -0.505456     -1.130691     -1.130691      1.755926
+     2   0 2 0    -21.204071    -63.130377    -63.130377    105.056684
+     2   0 1 1      0.361810     12.529119     12.529119    -24.696427
+     2   0 0 2    -19.915050    -20.509470    -20.509470     21.103890
 
 
- Parallel integral file used      23 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.342110  -1.404075   0.284040    0.001543  -0.002383  -0.011101
-   2 C       0.173410  -0.047098   0.090101    0.019084   0.018273   0.027298
-   3 H      -2.846821  -2.219621  -1.502431    0.003703   0.005681   0.012145
-   4 H      -3.836565  -0.130941   0.827464    0.006771  -0.009293  -0.002799
-   5 H      -2.274211  -2.909697   1.654612   -0.003035   0.008144  -0.007973
-   6 C       2.377764  -1.343927   0.504484   -0.053660   0.035003  -0.005158
-   7 H       2.441685  -2.850729   1.854888    0.002683   0.018862   0.006831
-   8 H       4.142477  -0.300457   0.363545    0.001439  -0.001002  -0.001341
-   9 H       0.993805  -0.403672  -2.605681    0.006357  -0.011774  -0.052264
-  10 C       0.249010   2.437852  -0.638325    0.000203  -0.059904   0.022734
-  11 H      -1.250178   3.700410  -0.128176    0.014585  -0.002641   0.013518
-  12 H       2.086937   3.351968  -0.735604    0.000328   0.001033  -0.001890
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
- neb: finished bead                     3
- neb: final energy  -156.17191757104496     
- neb: running bead                     4
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
             General Information
             -------------------
           SCF calculation type: DFT
@@ -6019,9 +8494,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -6050,7 +8525,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -6062,314 +8537,697 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.342119  -1.404082   0.284034    0.001538  -0.002387  -0.011105
+   2 C       0.173417  -0.047104   0.090061    0.019084   0.018268   0.027294
+   3 H      -2.846819  -2.219620  -1.502432    0.003705   0.005684   0.012148
+   4 H      -3.836567  -0.130930   0.827468    0.006768  -0.009289  -0.002797
+   5 H      -2.274204  -2.909701   1.654620   -0.003035   0.008142  -0.007971
+   6 C       2.377780  -1.343926   0.504475   -0.053650   0.035011  -0.005162
+   7 H       2.441679  -2.850744   1.854890    0.002682   0.018857   0.006833
+   8 H       4.142473  -0.300455   0.363546    0.001432  -0.001005  -0.001341
+   9 H       0.993795  -0.403660  -2.605626    0.006359  -0.011775  -0.052259
+  10 C       0.249023   2.437860  -0.638334    0.000214  -0.059902   0.022727
+  11 H      -1.250193   3.700412  -0.128181    0.014578  -0.002635   0.013522
+  12 H       2.086936   3.351963  -0.735602    0.000324   0.001030  -0.001889
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ neb: finished bead                     3
+ neb: final energy  -156.17192380487995     
+ neb: running bead                     4
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:     34.2
-   Time prior to 1st pass:     34.2
+   Time after variat. SCF:      7.8
+   Time prior to 1st pass:      7.8
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 216105
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.949D+05 #integrals = 8.908D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1152472
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12226574
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.61            85606916
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2937300269 -2.77D+02  6.66D-05  8.05D-06    34.7
- d= 0,ls=0.0,diis     2   -156.2937316684 -1.64D-06  1.41D-05  1.85D-07    35.1
- d= 0,ls=0.0,diis     3   -156.2937316488  1.96D-08  9.86D-06  3.88D-07    35.3
- d= 0,ls=0.0,diis     4   -156.2937316983 -4.95D-08  2.29D-06  9.41D-09    35.6
- d= 0,ls=0.0,diis     5   -156.2937316997 -1.40D-09  4.36D-07  6.59D-10    35.9
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2937316998 -8.15D-11  1.32D-07  3.93D-11    36.2
- d= 0,ls=0.0,diis     7   -156.2937316998 -7.05D-12  5.71D-08  1.77D-12    36.5
+ d= 0,ls=0.0,diis     1   -156.2937398052 -2.77D+02  6.95D-05  8.78D-06     7.8
+ d= 0,ls=0.0,diis     2   -156.2937414867 -1.68D-06  2.94D-05  7.90D-07     7.9
+ d= 0,ls=0.0,diis     3   -156.2937413647  1.22D-07  2.01D-05  1.74D-06     7.9
+ d= 0,ls=0.0,diis     4   -156.2937415965 -2.32D-07  2.54D-06  1.13D-08     7.9
 
 
-         Total DFT energy =     -156.293731699778
-      One electron energy =     -448.270429417687
-           Coulomb energy =      195.388931324717
-    Exchange-Corr. energy =      -24.592658859947
- Nuclear repulsion energy =      121.180425253139
+         Total DFT energy =     -156.293741596455
+      One electron energy =     -448.270414816872
+           Coulomb energy =      195.388841934950
+    Exchange-Corr. energy =      -24.592657898975
+ Nuclear repulsion energy =      121.180489184442
 
- Numeric. integr. density =       31.999976980276
+ Numeric. integr. density =       31.999976983967
 
-     Total iterative time =      2.3s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
+ Vector    1  Occ=2.000000D+00  E=-1.013209D+01
+              MO Center=  1.7D-01,  1.2D+00, -5.1D-01, r^2= 7.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.975488  10 C  s                10     -0.143954   2 C  s         
+    41      0.110006  10 C  s                45     -0.090235  10 C  s         
+    15      0.030565   2 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.013010D+01
+              MO Center=  1.4D-01, -7.5D-02,  6.0D-02, r^2= 7.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.975370   2 C  s                40      0.144065  10 C  s         
+    11      0.110320   2 C  s                15     -0.095449   2 C  s         
+    30      0.031868   6 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011156D+01
+              MO Center= -1.2D+00, -8.0D-01,  1.7D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.986050   1 C  s                 2      0.112755   1 C  s         
+     6     -0.096031   1 C  s         
+
  Vector    4  Occ=2.000000D+00  E=-1.008385D+01
               MO Center=  1.3D+00, -7.0D-01,  4.7D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985433   6 C  s         
+    25      0.985433   6 C  s                26      0.106853   6 C  s         
+    30     -0.081578   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.250629D-01
+ Vector    5  Occ=2.000000D+00  E=-8.250638D-01
               MO Center=  1.0D-01,  5.5D-02, -6.4D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.363630   2 C  s                45      0.260301  10 C  s         
-     6      0.192734   1 C  s                11      0.169017   2 C  s         
-    10     -0.167148   2 C  s                30      0.154857   6 C  s         
+    15      0.363636   2 C  s                45      0.260285  10 C  s         
+     6      0.192725   1 C  s                11      0.169020   2 C  s         
+    10     -0.167150   2 C  s                30      0.154877   6 C  s         
+    40     -0.116361  10 C  s                41      0.115992  10 C  s         
+    26      0.096797   6 C  s                 2      0.089311   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.996827D-01
+ Vector    6  Occ=2.000000D+00  E=-6.996782D-01
               MO Center= -7.0D-01, -2.4D-01, -1.4D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.540453   1 C  s                45     -0.353360  10 C  s         
-     1     -0.177397   1 C  s                 2      0.167693   1 C  s         
+     6      0.540458   1 C  s                45     -0.353341  10 C  s         
+     1     -0.177399   1 C  s                 2      0.167695   1 C  s         
+    40      0.117790  10 C  s                13     -0.116842   2 C  py        
+    41     -0.112787  10 C  s                23      0.107118   5 H  s         
+    19      0.103975   3 H  s                12     -0.102515   2 C  px        
 
- Vector    7  Occ=2.000000D+00  E=-6.715846D-01
+ Vector    7  Occ=2.000000D+00  E=-6.715919D-01
               MO Center=  5.9D-01, -1.6D-01,  1.9D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.422370   6 C  s                45     -0.331169  10 C  s         
-    26      0.179618   6 C  s                25     -0.172437   6 C  s         
-     6     -0.165546   1 C  s                12      0.152870   2 C  px        
+    30      0.422360   6 C  s                45     -0.331203  10 C  s         
+    26      0.179614   6 C  s                25     -0.172433   6 C  s         
+     6     -0.165526   1 C  s                12      0.152871   2 C  px        
+    13     -0.125126   2 C  py               40      0.109095  10 C  s         
+    41     -0.106976  10 C  s                15      0.105345   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.249426D-01
+ Vector    8  Occ=2.000000D+00  E=-5.249404D-01
               MO Center=  3.0D-01,  2.1D-01,  3.9D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.455921   2 C  s                45     -0.272124  10 C  s         
-    30     -0.251650   6 C  s                43     -0.216299  10 C  py        
-     6     -0.172739   1 C  s         
+    15      0.455928   2 C  s                45     -0.272123  10 C  s         
+    30     -0.251657   6 C  s                43     -0.216280  10 C  py        
+     6     -0.172744   1 C  s                27     -0.133240   6 C  px        
+     3      0.130203   1 C  px               49     -0.120084  11 H  s         
+    51     -0.120300  12 H  s                10     -0.119006   2 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.694410D-01
+ Vector    9  Occ=2.000000D+00  E=-4.694388D-01
               MO Center= -8.3D-02,  2.9D-01, -1.6D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.184138  10 C  px               49     -0.172192  11 H  s         
-    43     -0.152981  10 C  py        
+    42      0.184093  10 C  px               49     -0.172185  11 H  s         
+    43     -0.153006  10 C  py                3     -0.144062   1 C  px        
+    14     -0.134343   2 C  pz               46      0.129415  10 C  px        
+    12      0.125183   2 C  px               50     -0.122712  11 H  s         
+    19      0.116532   3 H  s                 6      0.112729   1 C  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.506201D-01
+ Vector   10  Occ=2.000000D+00  E=-4.506204D-01
               MO Center=  3.8D-01, -1.6D-01,  1.6D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.221852   6 C  px               30      0.188425   6 C  s         
-    42     -0.175372  10 C  px                4      0.168916   1 C  py        
-    12     -0.156755   2 C  px        
+    27      0.221840   6 C  px               30      0.188420   6 C  s         
+    42     -0.175395  10 C  px                4      0.168925   1 C  py        
+    12     -0.156801   2 C  px               51     -0.140563  12 H  s         
+    13      0.138695   2 C  py               43     -0.129509  10 C  py        
+    23     -0.128160   5 H  s                46     -0.126289  10 C  px        
 
- Vector   11  Occ=2.000000D+00  E=-4.306626D-01
+ Vector   11  Occ=2.000000D+00  E=-4.306637D-01
               MO Center= -3.0D-01, -3.6D-01,  9.7D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.194701   6 C  py                5      0.182110   1 C  pz        
-    21      0.170181   4 H  s                 3     -0.150458   1 C  px        
+    28      0.194723   6 C  py                5      0.182068   1 C  pz        
+    21      0.170173   4 H  s                 3     -0.150454   1 C  px        
+    22      0.145464   4 H  s                13      0.142936   2 C  py        
+    44      0.139900  10 C  pz                9      0.136257   1 C  pz        
+    32      0.124875   6 C  py               34     -0.124274   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.938710D-01
+ Vector   12  Occ=2.000000D+00  E=-3.938714D-01
               MO Center= -3.9D-01, -3.5D-01, -7.7D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.271585   1 C  pz                9      0.216610   1 C  pz        
-    19     -0.191458   3 H  s                20     -0.173424   3 H  s         
-    28     -0.160272   6 C  py        
+     5      0.271611   1 C  pz                9      0.216631   1 C  pz        
+    19     -0.191471   3 H  s                20     -0.173438   3 H  s         
+    28     -0.160235   6 C  py               43     -0.133115  10 C  py        
+    49     -0.125564  11 H  s                34      0.123182   7 H  s         
+    35      0.123116   7 H  s                47     -0.121635  10 C  py        
 
- Vector   13  Occ=2.000000D+00  E=-3.724984D-01
+ Vector   13  Occ=2.000000D+00  E=-3.724946D-01
               MO Center= -4.8D-01, -3.2D-01,  2.0D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.278185   1 C  py                8      0.224963   1 C  py        
-    23     -0.213537   5 H  s                24     -0.201542   5 H  s         
-    42      0.182921  10 C  px        
+     4      0.278165   1 C  py                8      0.224949   1 C  py        
+    23     -0.213531   5 H  s                24     -0.201537   5 H  s         
+    42      0.182901  10 C  px               21      0.143679   4 H  s         
+    51      0.144046  12 H  s                52      0.142804  12 H  s         
+    22      0.135303   4 H  s                46      0.134147  10 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.464377D-01
+ Vector   14  Occ=2.000000D+00  E=-3.464402D-01
               MO Center=  2.5D-01, -1.2D-01,  9.6D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.271368   1 C  px               12     -0.262254   2 C  px        
-    27      0.220418   6 C  px                7      0.211251   1 C  px        
-    37      0.190093   8 H  s                16     -0.177488   2 C  px        
-    36      0.164260   8 H  s                52      0.157621  12 H  s         
+     3      0.271354   1 C  px               12     -0.262254   2 C  px        
+    27      0.220380   6 C  px                7      0.211241   1 C  px        
+    37      0.190054   8 H  s                16     -0.177480   2 C  px        
+    36      0.164223   8 H  s                52      0.157661  12 H  s         
+    42      0.149234  10 C  px               31      0.143504   6 C  px        
 
- Vector   15  Occ=2.000000D+00  E=-3.311390D-01
+ Vector   15  Occ=2.000000D+00  E=-3.311372D-01
               MO Center=  2.3D-01,  1.9D-01, -1.8D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.249403   2 C  py               44      0.229136  10 C  pz        
-    39     -0.197253   9 H  s                48      0.197773  10 C  pz        
-    17      0.183085   2 C  py               29      0.174431   6 C  pz        
+    13      0.249423   2 C  py               44      0.229136  10 C  pz        
+    39     -0.197236   9 H  s                48      0.197768  10 C  pz        
+    17      0.183104   2 C  py               29      0.174432   6 C  pz        
+    35      0.144964   7 H  s                33      0.142905   6 C  pz        
+    43     -0.142708  10 C  py               42      0.141552  10 C  px        
 
- Vector   16  Occ=2.000000D+00  E=-2.095658D-01
+ Vector   16  Occ=2.000000D+00  E=-2.095777D-01
               MO Center=  6.7D-01, -2.3D-01,  1.3D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.317151   6 C  pz               18      0.309934   2 C  pz        
-    29      0.276181   6 C  pz               14      0.270922   2 C  pz        
-    39      0.233996   9 H  s                32      0.232457   6 C  py        
-    28      0.211832   6 C  py               48     -0.203179  10 C  pz        
-    44     -0.184931  10 C  pz        
+    33      0.317141   6 C  pz               18      0.309929   2 C  pz        
+    29      0.276179   6 C  pz               14      0.270929   2 C  pz        
+    39      0.233986   9 H  s                32      0.232450   6 C  py        
+    28      0.211831   6 C  py               48     -0.203175  10 C  pz        
+    44     -0.184937  10 C  pz               38      0.119849   9 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 4.204460D-02
+ Vector   17  Occ=0.000000D+00  E= 4.204643D-02
               MO Center=  4.4D-01, -3.6D-01, -5.7D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.647129   2 C  pz               39      0.548347   9 H  s         
-    33     -0.497744   6 C  pz               20      0.420521   3 H  s         
-    14      0.355391   2 C  pz               32     -0.319237   6 C  py        
-    29     -0.241457   6 C  pz               17      0.183466   2 C  py        
-    28     -0.168381   6 C  py                9      0.153630   1 C  pz        
+    18      0.647172   2 C  pz               39      0.547966   9 H  s         
+    33     -0.497809   6 C  pz               20      0.420475   3 H  s         
+    14      0.355413   2 C  pz               32     -0.319281   6 C  py        
+    29     -0.241499   6 C  pz               17      0.183515   2 C  py        
+    28     -0.168393   6 C  py                9      0.153617   1 C  pz        
 
- Vector   18  Occ=0.000000D+00  E= 5.199071D-02
+ Vector   18  Occ=0.000000D+00  E= 5.200078D-02
               MO Center=  8.8D-02,  6.4D-01, -9.7D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.021902   9 H  s                45     -0.885938  10 C  s         
-    48      0.626961  10 C  pz               50      0.432161  11 H  s         
-     6     -0.291177   1 C  s                44      0.278092  10 C  pz        
-    22      0.253426   4 H  s                30     -0.241811   6 C  s         
-    46      0.194948  10 C  px                7      0.178072   1 C  px        
+    39      1.022131   9 H  s                45     -0.886027  10 C  s         
+    48      0.626977  10 C  pz               50      0.432168  11 H  s         
+     6     -0.291271   1 C  s                44      0.278084  10 C  pz        
+    22      0.253410   4 H  s                30     -0.241765   6 C  s         
+    46      0.194946  10 C  px                7      0.178107   1 C  px        
 
- Vector   19  Occ=0.000000D+00  E= 1.350139D-01
+ Vector   19  Occ=0.000000D+00  E= 1.350160D-01
               MO Center=  1.8D-01, -5.0D-02,  1.4D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.311337   1 C  s                52     -1.017034  12 H  s         
-    24     -0.923909   5 H  s                45      0.680830  10 C  s         
-    37     -0.663479   8 H  s                30      0.572318   6 C  s         
-    22     -0.533922   4 H  s                31      0.474419   6 C  px        
-    46      0.463406  10 C  px               35     -0.450957   7 H  s         
+     6      1.311321   1 C  s                52     -1.017004  12 H  s         
+    24     -0.923927   5 H  s                45      0.680719  10 C  s         
+    37     -0.663525   8 H  s                30      0.572370   6 C  s         
+    22     -0.533894   4 H  s                31      0.474434   6 C  px        
+    46      0.463423  10 C  px               35     -0.450975   7 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.682402D-01
+ Vector   20  Occ=0.000000D+00  E= 1.682409D-01
               MO Center= -2.8D-01,  6.3D-01, -6.1D-02, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.082139  11 H  s                22      0.879920   4 H  s         
-    52     -0.859397  12 H  s                46      0.815219  10 C  px        
-     7      0.729459   1 C  px                6     -0.560445   1 C  s         
-    48     -0.471814  10 C  pz               20      0.452864   3 H  s         
-    35      0.442011   7 H  s                37     -0.429699   8 H  s         
+    50      1.082152  11 H  s                22      0.879604   4 H  s         
+    52     -0.859365  12 H  s                46      0.815211  10 C  px        
+     7      0.729384   1 C  px                6     -0.560290   1 C  s         
+    48     -0.471882  10 C  pz               20      0.452763   3 H  s         
+    35      0.442272   7 H  s                37     -0.429940   8 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.726530D-01
+ Vector   21  Occ=0.000000D+00  E= 1.726509D-01
               MO Center= -3.5D-01, -7.5D-01,  5.8D-01, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22     -1.049179   4 H  s                24      0.967652   5 H  s         
-     8      0.956905   1 C  py               35      0.903618   7 H  s         
-    37     -0.670258   8 H  s                32      0.587399   6 C  py        
-     6      0.458138   1 C  s                33     -0.366542   6 C  pz        
-    47      0.326896  10 C  py                4      0.256462   1 C  py        
+    22     -1.049438   4 H  s                24      0.967560   5 H  s         
+     8      0.956892   1 C  py               35      0.903506   7 H  s         
+    37     -0.670157   8 H  s                32      0.587342   6 C  py        
+     6      0.458461   1 C  s                33     -0.366491   6 C  pz        
+    47      0.326976  10 C  py                4      0.256456   1 C  py        
 
- Vector   22  Occ=0.000000D+00  E= 1.845000D-01
+ Vector   22  Occ=0.000000D+00  E= 1.844986D-01
               MO Center= -6.7D-01,  3.3D-01, -1.8D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.681340   1 C  s                45     -1.227104  10 C  s         
-    50      1.224461  11 H  s                20     -0.994203   3 H  s         
-    24     -0.670246   5 H  s                47     -0.616284  10 C  py        
-    52      0.619030  12 H  s                22     -0.527429   4 H  s         
-    48     -0.356501  10 C  pz               30     -0.333628   6 C  s         
+     6      1.681273   1 C  s                45     -1.227037  10 C  s         
+    50      1.224395  11 H  s                20     -0.994209   3 H  s         
+    24     -0.670273   5 H  s                47     -0.616305  10 C  py        
+    52      0.619078  12 H  s                22     -0.527386   4 H  s         
+    48     -0.356512  10 C  pz               30     -0.333620   6 C  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.030292D-01
+ Vector   23  Occ=0.000000D+00  E= 2.030297D-01
               MO Center=  1.3D+00, -1.7D-01,  4.1D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.834258   6 C  s                45     -1.245090  10 C  s         
-    37     -1.211578   8 H  s                35     -1.044605   7 H  s         
-    52      0.753362  12 H  s                 6     -0.598684   1 C  s         
-    50      0.545660  11 H  s                31      0.392245   6 C  px        
-    15      0.383364   2 C  s                16     -0.353197   2 C  px        
+    30      1.834218   6 C  s                45     -1.245142  10 C  s         
+    37     -1.211508   8 H  s                35     -1.044629   7 H  s         
+    52      0.753472  12 H  s                 6     -0.598712   1 C  s         
+    50      0.545615  11 H  s                31      0.392223   6 C  px        
+    15      0.383443   2 C  s                16     -0.353194   2 C  px        
 
- Vector   24  Occ=0.000000D+00  E= 2.107122D-01
+ Vector   24  Occ=0.000000D+00  E= 2.107127D-01
               MO Center= -1.2D+00, -7.5D-01, -2.1D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.505690   3 H  s                 9      1.306181   1 C  pz        
-    22     -0.903210   4 H  s                24     -0.745805   5 H  s         
-    15      0.638721   2 C  s                30     -0.529493   6 C  s         
-    45     -0.500672  10 C  s                18     -0.388047   2 C  pz        
-     5      0.335531   1 C  pz               50      0.313245  11 H  s         
+    20      1.505648   3 H  s                 9      1.306156   1 C  pz        
+    22     -0.903215   4 H  s                24     -0.745800   5 H  s         
+    15      0.638719   2 C  s                30     -0.529664   6 C  s         
+    45     -0.500547  10 C  s                18     -0.388035   2 C  pz        
+     5      0.335526   1 C  pz               50      0.313232  11 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.426394D-01
+ Vector   25  Occ=0.000000D+00  E= 2.426375D-01
               MO Center=  2.1D-01, -1.8D-01,  3.5D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.968040   5 H  s                35     -0.931809   7 H  s         
-    52     -0.900190  12 H  s                46      0.879830  10 C  px        
-    50      0.870621  11 H  s                37      0.790643   8 H  s         
-    22     -0.690213   4 H  s                 7     -0.683820   1 C  px        
-    32     -0.597410   6 C  py                6     -0.574691   1 C  s         
+    24      0.968108   5 H  s                35     -0.931790   7 H  s         
+    52     -0.900199  12 H  s                46      0.879808  10 C  px        
+    50      0.870533  11 H  s                37      0.790573   8 H  s         
+    22     -0.690235   4 H  s                 7     -0.683828   1 C  px        
+    32     -0.597355   6 C  py                6     -0.574715   1 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.650534D-01
+ Vector   26  Occ=0.000000D+00  E= 2.650506D-01
               MO Center= -3.4D-01, -2.4D-01,  1.4D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.930617   2 C  s                 6     -1.139194   1 C  s         
-     7     -0.982606   1 C  px               45     -0.957105  10 C  s         
-    47      0.894779  10 C  py                8     -0.790085   1 C  py        
-    30     -0.778450   6 C  s                16     -0.743657   2 C  px        
-    35      0.632632   7 H  s                31      0.554524   6 C  px        
+    15      2.930571   2 C  s                 6     -1.139153   1 C  s         
+     7     -0.982604   1 C  px               45     -0.957130  10 C  s         
+    47      0.894831  10 C  py                8     -0.790041   1 C  py        
+    30     -0.778441   6 C  s                16     -0.743664   2 C  px        
+    35      0.632600   7 H  s                31      0.554456   6 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.599823D-01
+ Vector   27  Occ=0.000000D+00  E= 3.599769D-01
               MO Center=  3.2D-01,  2.2D-01, -7.1D-02, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.978047   2 C  py               45     -1.812811  10 C  s         
-    47      1.678776  10 C  py               16      1.523421   2 C  px        
-    32     -1.295582   6 C  py               15      1.248406   2 C  s         
-     7      1.173013   1 C  px                6      1.067001   1 C  s         
-    37      1.018201   8 H  s                35     -1.007818   7 H  s         
+    17      1.977980   2 C  py               45     -1.812639  10 C  s         
+    47      1.678621  10 C  py               16      1.523348   2 C  px        
+    32     -1.295627   6 C  py               15      1.248140   2 C  s         
+     7      1.173014   1 C  px                6      1.066982   1 C  s         
+    37      1.018313   8 H  s                35     -1.007898   7 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.392065D-01
+ Vector   28  Occ=0.000000D+00  E= 4.392099D-01
               MO Center=  9.9D-01, -4.9D-01,  3.4D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.793021   6 C  s                16     -2.477279   2 C  px        
-    31     -2.463790   6 C  px               15     -2.019779   2 C  s         
-    17      1.698595   2 C  py               32      1.095362   6 C  py        
-    18     -1.019890   2 C  pz               46      0.893379  10 C  px        
-     8     -0.859707   1 C  py               33     -0.849318   6 C  pz        
+    30      2.793313   6 C  s                16     -2.477419   2 C  px        
+    31     -2.463934   6 C  px               15     -2.020230   2 C  s         
+    17      1.698499   2 C  py               32      1.095459   6 C  py        
+    18     -1.019882   2 C  pz               46      0.893336  10 C  px        
+     8     -0.859691   1 C  py               33     -0.849361   6 C  pz        
 
- Vector   29  Occ=0.000000D+00  E= 6.436990D-01
+ Vector   29  Occ=0.000000D+00  E= 6.437028D-01
               MO Center= -5.4D-01,  7.0D-02, -1.3D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.618153   1 C  py               46     -0.582238  10 C  px        
-     4     -0.466551   1 C  py               42      0.444159  10 C  px        
-    23      0.389522   5 H  s                 9     -0.378258   1 C  pz        
-    47     -0.341688  10 C  py               15     -0.317300   2 C  s         
-    43      0.305174  10 C  py               51      0.300575  12 H  s         
+     8      0.618060   1 C  py               46     -0.582149  10 C  px        
+     4     -0.466536   1 C  py               42      0.444159  10 C  px        
+    23      0.389513   5 H  s                 9     -0.378230   1 C  pz        
+    47     -0.341692  10 C  py               15     -0.317345   2 C  s         
+    43      0.305166  10 C  py               51      0.300585  12 H  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.821678D-01
+              MO Center= -2.4D-01, -3.9D-01,  2.8D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.871131   1 C  px                3     -0.632094   1 C  px        
+    16      0.539099   2 C  px               46     -0.510833  10 C  px        
+    32     -0.486525   6 C  py               47      0.375069  10 C  py        
+     9     -0.329763   1 C  pz               43     -0.317861  10 C  py        
+     6      0.304710   1 C  s                34     -0.300186   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.183351D-01
+              MO Center= -2.9D-01, -4.4D-01,  3.1D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.643573   1 C  py                9      0.622673   1 C  pz        
+     7      0.574686   1 C  px               16      0.460013   2 C  px        
+    14     -0.384687   2 C  pz                3     -0.380477   1 C  px        
+    19      0.376071   3 H  s                33      0.377661   6 C  pz        
+    48      0.375940  10 C  pz                5     -0.361405   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.293321D-01
+              MO Center=  2.2D-01,  2.5D-01, -1.5D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.861253  10 C  py               16     -0.675485   2 C  px        
+     9      0.535259   1 C  pz               15      0.516774   2 C  s         
+    43     -0.488762  10 C  py                7     -0.470501   1 C  px        
+    29     -0.469634   6 C  pz               44      0.455278  10 C  pz        
+    30      0.406137   6 C  s                33      0.399523   6 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.818640D-01
+              MO Center=  3.1D-01,  3.4D-01, -8.2D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.853367  10 C  pz               47      0.786877  10 C  py        
+    18     -0.733428   2 C  pz               33      0.674483   6 C  pz        
+    44     -0.652404  10 C  pz               29     -0.541510   6 C  pz        
+     8     -0.465970   1 C  py               30      0.436783   6 C  s         
+    16     -0.370736   2 C  px               17      0.323170   2 C  py        
+
+ Vector   34  Occ=0.000000D+00  E= 7.985267D-01
+              MO Center=  1.3D-01,  3.7D-01, -4.0D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.037843   2 C  pz                9     -0.859493   1 C  pz        
+    39      0.781778   9 H  s                16      0.688636   2 C  px        
+    30     -0.637298   6 C  s                38     -0.573659   9 H  s         
+    45      0.549930  10 C  s                32      0.430668   6 C  py        
+    51     -0.422091  12 H  s                 7     -0.407006   1 C  px        
+
+ Vector   35  Occ=0.000000D+00  E= 8.128051D-01
+              MO Center=  5.9D-01, -1.1D-02,  1.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.640910   2 C  px               48     -0.614679  10 C  pz        
+    30     -0.600196   6 C  s                47     -0.574398  10 C  py        
+    33      0.521333   6 C  pz               39     -0.506775   9 H  s         
+    17     -0.492800   2 C  py               28     -0.483507   6 C  py        
+    29     -0.477861   6 C  pz               44      0.458927  10 C  pz        
+
+ Vector   36  Occ=0.000000D+00  E= 8.607423D-01
+              MO Center=  3.7D-01, -4.1D-01,  3.2D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.046103   2 C  py               18     -0.902883   2 C  pz        
+    47      0.827637  10 C  py               34      0.583303   7 H  s         
+     7      0.559148   1 C  px               13     -0.529913   2 C  py        
+    14      0.491426   2 C  pz               31     -0.441907   6 C  px        
+    45     -0.439165  10 C  s                39     -0.388137   9 H  s         
+
+ Vector   37  Occ=0.000000D+00  E= 8.676577D-01
+              MO Center=  5.6D-01, -3.4D-01,  3.0D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.907768   2 C  px                7      0.741278   1 C  px        
+    12     -0.683764   2 C  px               31      0.576033   6 C  px        
+    36     -0.577810   8 H  s                17      0.464793   2 C  py        
+    48     -0.412726  10 C  pz               27     -0.389218   6 C  px        
+    33      0.384285   6 C  pz               39     -0.336340   9 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.095648D-01
+              MO Center= -2.9D-01, -2.0D-01, -1.9D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.582901   2 C  py                8     -1.226818   1 C  py        
+    48     -0.710302  10 C  pz               30      0.706294   6 C  s         
+    22      0.673021   4 H  s                16     -0.667556   2 C  px        
+    45     -0.654922  10 C  s                 7      0.640971   1 C  px        
+     9     -0.618355   1 C  pz               39     -0.590171   9 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.793918D-01
+              MO Center=  5.3D-01,  4.3D-01, -3.4D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.260392  10 C  px               16     -1.123340   2 C  px        
+    52     -0.995846  12 H  s                37     -0.768848   8 H  s         
+     6     -0.724749   1 C  s                32      0.666390   6 C  py        
+    39      0.665577   9 H  s                18      0.575501   2 C  pz        
+    31      0.569868   6 C  px               42     -0.555926  10 C  px        
+
+ Vector   40  Occ=0.000000D+00  E= 1.003374D+00
+              MO Center= -6.9D-01, -4.8D-01, -1.9D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     -1.117387   1 C  pz                8      1.068321   1 C  py        
+    24      1.004937   5 H  s                17     -0.824428   2 C  py        
+    20     -0.790508   3 H  s                45      0.777217  10 C  s         
+     7     -0.699377   1 C  px               46      0.666815  10 C  px        
+     5      0.604063   1 C  pz               18      0.576743   2 C  pz        
+
+ Vector   41  Occ=0.000000D+00  E= 1.026490D+00
+              MO Center= -9.9D-02,  5.4D-01,  6.2D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.064881  11 H  s                46      0.951976  10 C  px        
+    32      0.876477   6 C  py               16     -0.862655   2 C  px        
+    49     -0.717682  11 H  s                35      0.646697   7 H  s         
+    18     -0.595291   2 C  pz                6     -0.577804   1 C  s         
+    52     -0.571399  12 H  s                30      0.493538   6 C  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.065307D+00
+              MO Center=  2.7D-01, -2.0D-01,  2.0D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -1.128621   8 H  s                32      1.037142   6 C  py        
+    35      0.985506   7 H  s                46     -0.879343  10 C  px        
+    22      0.862300   4 H  s                31      0.812661   6 C  px        
+    50     -0.767446  11 H  s                52      0.745153  12 H  s         
+     8     -0.679200   1 C  py               20     -0.563479   3 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.079712D+00
+              MO Center= -5.5D-01, -5.1D-01, -8.8D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.053597   3 H  s                22     -0.830822   4 H  s         
+    37     -0.765075   8 H  s                35      0.668574   7 H  s         
+    19     -0.662988   3 H  s                21      0.656364   4 H  s         
+    32      0.575477   6 C  py                9      0.523955   1 C  pz        
+    33     -0.523823   6 C  pz               39     -0.515447   9 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.092011D+00
+              MO Center= -8.0D-01, -7.2D-01,  2.3D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.910658   5 H  s                24     -0.776034   5 H  s         
+    46      0.747236  10 C  px               31     -0.492307   6 C  px        
+    21     -0.489277   4 H  s                32     -0.484479   6 C  py        
+    19     -0.411987   3 H  s                20      0.412928   3 H  s         
+    22      0.381677   4 H  s                51     -0.354268  12 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.138238D+00
+              MO Center= -4.7D-01,  3.8D-01, -1.7D-02, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.289856   2 C  py               47      1.186481  10 C  py        
+    52     -0.868596  12 H  s                50     -0.831034  11 H  s         
+    24      0.739505   5 H  s                49      0.665255  11 H  s         
+    16     -0.606064   2 C  px               30      0.574575   6 C  s         
+    46      0.534317  10 C  px               22      0.513554   4 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.140254D+00
+              MO Center=  4.5D-01, -3.1D-01,  2.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.977262   6 C  px               35     -0.980200   7 H  s         
+    24      0.810824   5 H  s                37     -0.704851   8 H  s         
+    47     -0.699593  10 C  py               32     -0.660838   6 C  py        
+    17     -0.629545   2 C  py               51     -0.616244  12 H  s         
+    33      0.596280   6 C  pz               16      0.586498   2 C  px        
+
+ Vector   47  Occ=0.000000D+00  E= 1.220160D+00
+              MO Center=  2.4D-01,  3.4D-01, -2.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      3.081921   2 C  px               30     -1.896996   6 C  s         
+    45      1.174164  10 C  s                31      1.155935   6 C  px        
+    46     -1.158329  10 C  px               17     -1.109878   2 C  py        
+    15      0.867948   2 C  s                 6      0.856653   1 C  s         
+    18      0.816745   2 C  pz               12     -0.661998   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.460835D+00
+              MO Center=  4.0D-01, -4.4D-01,  1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.621926   6 C  s                16     -1.723041   2 C  px        
+    26     -1.232757   6 C  s                11     -0.821055   2 C  s         
+    45      0.813534  10 C  s                37     -0.742206   8 H  s         
+     2     -0.675327   1 C  s                 7     -0.642194   1 C  px        
+    32      0.612080   6 C  py               15      0.552081   2 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.495168D+00
+              MO Center=  7.4D-01, -5.1D-01,  2.2D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.474873   2 C  py               45     -2.434822  10 C  s         
+    32     -1.950847   6 C  py               16      1.769608   2 C  px        
+     6      1.685575   1 C  s                18     -1.562413   2 C  pz        
+    31     -1.422323   6 C  px               30      1.123515   6 C  s         
+    33      1.039730   6 C  pz               35     -0.899877   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.761219D+00
+              MO Center=  1.9D-01,  3.6D-01, -1.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      3.137654  10 C  s                 6      2.350901   1 C  s         
+    41     -1.533755  10 C  s                30     -1.498508   6 C  s         
+    15     -1.349807   2 C  s                 2     -0.970872   1 C  s         
+    16      0.930062   2 C  px               26      0.783366   6 C  s         
+    47     -0.618849  10 C  py               52     -0.614722  12 H  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.829482D+00
+              MO Center=  4.3D-01, -7.5D-02,  1.3D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.654392   2 C  s                30     -3.656939   6 C  s         
+    45     -2.554759  10 C  s                16      1.879521   2 C  px        
+    11     -1.578196   2 C  s                 6      1.174086   1 C  s         
+    26      1.014172   6 C  s                32     -0.906476   6 C  py        
+    31      0.780979   6 C  px               41      0.721349  10 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.041089D+00
+              MO Center= -6.6D-01, -2.9D-01, -8.2D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.689103   1 C  s                15     -2.439986   2 C  s         
+    45     -2.083674  10 C  s                17      1.666586   2 C  py        
+     2     -1.654514   1 C  s                16      1.378659   2 C  px        
+    41      0.973886  10 C  s                11      0.956429   2 C  s         
+     7      0.899685   1 C  px               30      0.874921   6 C  s         
 
 
  center of mass
  --------------
- x =   0.13135072 y =  -0.18511842 z =   0.07011892
+ x =   0.13135822 y =  -0.18512568 z =   0.07011978
 
  moments of inertia (a.u.)
  ------------------
-         198.278553961362         -21.675334123439         -15.131202500844
-         -21.675334123439         231.648044467595          60.792513515410
-         -15.131202500844          60.792513515410         344.398349185321
+         198.278190361215         -21.675104642110         -15.131404143182
+         -21.675104642110         231.649150732274          60.793467715421
+         -15.131404143182          60.793467715421         344.396992198205
 
      Multipole analysis of the density
      ---------------------------------
@@ -6378,19 +9236,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.251960     -1.777814     -1.777814      3.303669
-     1   0 1 0      0.144672      3.006764      3.006764     -5.868856
-     1   0 0 1     -0.050477     -0.910878     -0.910878      1.771280
+     1   1 0 0     -0.251926     -1.777893     -1.777893      3.303860
+     1   0 1 0      0.144625      3.006833      3.006833     -5.869041
+     1   0 0 1     -0.050449     -0.910875     -0.910875      1.771302
 
-     2   2 0 0    -19.542191    -71.216711    -71.216711    122.891232
-     2   1 1 0      0.665574     -6.913726     -6.913726     14.493026
-     2   1 0 1     -0.261551     -4.590377     -4.590377      8.919202
-     2   0 2 0    -19.441147    -60.624992    -60.624992    101.808837
-     2   0 1 1     -0.040865     18.996575     18.996575    -38.034016
-     2   0 0 2    -20.881233    -26.296611    -26.296611     31.711989
+     2   2 0 0    -19.541993    -71.216669    -71.216669    122.891344
+     2   1 1 0      0.665470     -6.913664     -6.913664     14.492798
+     2   1 0 1     -0.261516     -4.590391     -4.590391      8.919266
+     2   0 2 0    -19.441114    -60.624686    -60.624686    101.808258
+     2   0 1 1     -0.040815     18.996813     18.996813    -38.034441
+     2   0 0 2    -20.881256    -26.296814    -26.296814     31.712372
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -6411,43 +9330,69 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.284349  -1.505991   0.315317   -0.004615  -0.005351  -0.006152
-   2 C       0.255560  -0.192974   0.137818   -0.013021   0.041318  -0.069224
-   3 H      -2.895286  -2.133658  -1.526982    0.004015   0.003097   0.012278
-   4 H      -3.720832  -0.237759   1.037703    0.006303  -0.006471  -0.003053
-   5 H      -2.202182  -3.135862   1.545499   -0.002642   0.006603  -0.004445
-   6 C       2.387743  -1.321886   0.885992   -0.003844  -0.004281  -0.017228
-   7 H       2.389067  -2.952300   2.092307    0.000630   0.015191   0.006443
-   8 H       4.182263  -0.335383   0.747683   -0.000847  -0.000427  -0.000136
-   9 H       0.383001   0.686820  -2.937226    0.021622  -0.081275  -0.010391
-  10 C       0.318740   2.271078  -0.978656   -0.022185   0.030471   0.077107
-  11 H      -1.083772   3.596441  -0.306583    0.015100   0.000114   0.019603
-  12 H       2.185250   3.141488  -1.043955   -0.000516   0.001011  -0.004803
+   1 C      -2.284347  -1.505984   0.315316   -0.004614  -0.005346  -0.006155
+   2 C       0.255595  -0.193007   0.137855   -0.012986   0.041285  -0.069201
+   3 H      -2.895288  -2.133663  -1.526989    0.004013   0.003095   0.012275
+   4 H      -3.720845  -0.237747   1.037697    0.006298  -0.006469  -0.003052
+   5 H      -2.202185  -3.135855   1.545506   -0.002640   0.006602  -0.004444
+   6 C       2.387743  -1.321879   0.886004   -0.003865  -0.004269  -0.017234
+   7 H       2.389069  -2.952301   2.092281    0.000628   0.015195   0.006439
+   8 H       4.182251  -0.335386   0.747666   -0.000851  -0.000429  -0.000137
+   9 H       0.383011   0.686830  -2.937200    0.021623  -0.081274  -0.010389
+  10 C       0.318741   2.271059  -0.978698   -0.022180   0.030471   0.077088
+  11 H      -1.083789   3.596449  -0.306581    0.015090   0.000127   0.019608
+  12 H       2.185245   3.141497  -1.043939   -0.000516   0.001012  -0.004800
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     4
- neb: final energy  -156.29373169977754     
- neb: sum0,sum0_old=   4.2782385720029764E-002   4.3646708023185148E-002                    1 T   1.0000000000000002E-002
+ neb: final energy  -156.29374159645499     
+ neb: sum0a,sum0b,sum0,sum0_old=   4.3653825952145148E-002   4.2755505511203523E-002   4.2755505511203523E-002   4.3653825952145148E-002                    1 T   1.0000000000000002E-002
+ neb: imax,Gmax=                  114   6.6463545728637052E-002
 
  neb: Path Energy #                    2
- ----------------------------
- neb:                     1  -156.37324321641793     
- neb:                     2  -156.29398005736843     
- neb:                     3  -156.17191757104496     
- neb:                     4  -156.29373169977754     
- neb:                     5  -156.37324274043999     
+ neb: ----------------------------
+ neb:                     1  -156.37324303475660     
+ neb:                     2  -156.29399306314377     
+ neb:                     3  -156.17192380487995     
+ neb:                     4  -156.29374159645499     
+ neb:                     5  -156.37324255931964     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.156E+03                                            *                               
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                            *          
+ neb:                                 *                                                     
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb: -0.156E+03 *                                                                         *
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.300E+01                            0.500E+01
+ neb:                                            Path
 
-
- XYZ FILE for bead_list:bead_list                                         
+ XYZ FILE for bead_list:bead                                              
  ------------------------------------------
                    12
- energy=  -156.37324321641793     
+energy=   -156.373243
 C          -1.300280   -0.634751    0.116911
 C           0.005174    0.129343    0.001902
 H          -1.454897   -1.265552   -0.768832
@@ -6461,49 +9406,49 @@ C           0.058497    1.462640    0.021371
 H          -0.837380    2.067801    0.121336
 H           0.999949    1.996997   -0.061952
                    12
- energy=  -156.29398005736843     
-C          -1.269668   -0.688917    0.133722
-C           0.047865    0.053110    0.026093
-H          -1.480723   -1.220017   -0.782092
-H          -2.091422   -0.012900    0.326562
-H          -1.241649   -1.419984    0.933207
-C           1.251495   -0.721809    0.063733
-H           1.319908   -1.454475    0.855496
-H           2.170947   -0.140512   -0.010910
-H           0.850173   -0.790406   -1.204466
-C           0.095211    1.376101   -0.158094
-H          -0.749292    2.012870    0.026364
-H           1.052283    1.885091   -0.226064
+energy=   -156.293993
+C          -1.269665   -0.688921    0.133718
+C           0.047855    0.053148    0.026095
+H          -1.480725   -1.220017   -0.782093
+H          -2.091420   -0.012902    0.326569
+H          -1.241647   -1.419995    0.933210
+C           1.251484   -0.721814    0.063695
+H           1.319907   -1.454486    0.855510
+H           2.170952   -0.140510   -0.010897
+H           0.850177   -0.790394   -1.204447
+C           0.095213    1.376098   -0.158084
+H          -0.749286    2.012863    0.026349
+H           1.052281    1.885082   -0.226072
                    12
- energy=  -156.17191757104496     
-C          -1.239391   -0.743004    0.150308
-C           0.091764   -0.024923    0.047679
-H          -1.506472   -1.174572   -0.795052
-H          -2.030222   -0.069291    0.437875
-H          -1.203460   -1.539745    0.875583
-C           1.258258   -0.711175    0.266962
-H           1.292084   -1.508540    0.981564
-H           2.192103   -0.158995    0.192380
-H           0.525899   -0.213614   -1.378866
-C           0.131770    1.290055   -0.337787
-H          -0.661565    1.958172   -0.067828
-H           1.104359    1.773784   -0.389265
+energy=   -156.171924
+C          -1.239395   -0.743008    0.150304
+C           0.091768   -0.024926    0.047658
+H          -1.506471   -1.174572   -0.795052
+H          -2.030223   -0.069285    0.437877
+H          -1.203456   -1.539747    0.875587
+C           1.258267   -0.711175    0.266956
+H           1.292081   -1.508548    0.981565
+H           2.192101   -0.158994    0.192380
+H           0.525893   -0.213608   -1.378837
+C           0.131777    1.290060   -0.337792
+H          -0.661573    1.958173   -0.067830
+H           1.104359    1.773782   -0.389263
                    12
- energy=  -156.29373169977754     
-C          -1.208825   -0.796936    0.166859
-C           0.135236   -0.102117    0.072930
-H          -1.532119   -1.129083   -0.808044
-H          -1.968979   -0.125817    0.549128
-H          -1.165344   -1.659426    0.817843
-C           1.263539   -0.699512    0.468847
-H           1.264239   -1.562289    1.107201
-H           2.213157   -0.177477    0.395657
-H           0.202675    0.363450   -1.554312
-C           0.168670    1.201802   -0.517882
-H          -0.573507    1.903154   -0.162237
-H           1.156384    1.662403   -0.552437
+energy=   -156.293742
+C          -1.208824   -0.796932    0.166858
+C           0.135255   -0.102135    0.072950
+H          -1.532120   -1.129085   -0.808047
+H          -1.968986   -0.125810    0.549126
+H          -1.165346   -1.659423    0.817846
+C           1.263538   -0.699508    0.468853
+H           1.264240   -1.562290    1.107187
+H           2.213151   -0.177478    0.395648
+H           0.202681    0.363454   -1.554299
+C           0.168671    1.201792   -0.517905
+H          -0.573516    1.903158   -0.162235
+H           1.156382    1.662408   -0.552428
                    12
- energy=  -156.37324274043999     
+energy=   -156.373243
 C          -1.178322   -0.851261    0.183347
 C           0.178548   -0.178682    0.094844
 H          -1.557872   -1.083366   -0.820835
@@ -6517,14 +9462,14 @@ C           0.205069    1.115551   -0.696073
 H          -0.484929    1.848265   -0.256349
 H           1.208645    1.550506   -0.716648
 
- neb: imax,Gmax=                  114   6.6491409142987318E-002
       
      NEB Method
-     algorithm      =         0
+     algorithm      =         3 (QN Fixed Point - Damped Verlet)
      maxiter        =         5
      nbeads         =         5
      nhist          =        10
      natoms         =        12
+     system type    =         0
      stepsize       = 0.100E-01
      trust          = 0.100E+00
      kbeads         = 0.100E-02
@@ -6532,17 +9477,20 @@ H           1.208645    1.550506   -0.716648
      Grms tolerance = 0.300E-03
      Xmax tolerance = 0.180E-03
      Xrms tolerance = 0.120E-03
+     First Replica  = frozen
+     Last Replica   = frozen
       
 
      Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
      ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb    2    -156.283223    -156.293980    -156.373243    -156.171918  0.66491  0.01149  0.00033  0.00789    544.6
-                                                       ok           
+@neb    2    -156.283230    -156.293993    -156.373243    -156.171924  0.06646  0.01541  0.00046  0.00080      8.3
+                                                                    
 
- neb: iteration #                    3                    3
+ it,converged=                    2 F
+ neb: iteration #                    3
  neb: using fixed point
- neb: |<s|s>|,<g|s>=  0.16919257033102802       0.15981917931880124     
- neb: running internal beads
+ neb: |<s|s>|,<g|s>=  0.16651854612403355       0.15733155915673197     
+ neb: taking fixed point step, running internal beads
  neb: running bead                     2
 
                                  NWChem DFT Module
@@ -6552,6 +9500,16 @@ H           1.208645    1.550506   -0.716648
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -6568,9 +9526,9 @@ H           1.208645    1.550506   -0.716648
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -6599,7 +9557,7 @@ H           1.208645    1.550506   -0.716648
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -6611,315 +9569,572 @@ H           1.208645    1.550506   -0.716648
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:     37.2
-   Time prior to 1st pass:     37.2
+   Time after variat. SCF:      8.5
+   Time prior to 1st pass:      8.5
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 216105
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.948D+05 #integrals = 8.850D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1152472
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12226574
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.61            85606916
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2944970011 -2.77D+02  8.77D-05  1.33D-05    38.0
- d= 0,ls=0.0,diis     2   -156.2944997731 -2.77D-06  1.69D-05  2.70D-07    38.3
- d= 0,ls=0.0,diis     3   -156.2944997700  3.10D-09  1.02D-05  3.95D-07    38.6
- d= 0,ls=0.0,diis     4   -156.2944998174 -4.73D-08  3.43D-06  2.33D-08    38.9
- d= 0,ls=0.0,diis     5   -156.2944998205 -3.16D-09  7.91D-07  2.88D-09    39.2
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2944998209 -3.58D-10  2.18D-07  7.45D-11    39.4
- d= 0,ls=0.0,diis     7   -156.2944998209 -1.25D-11  1.08D-07  6.84D-12    39.7
+ d= 0,ls=0.0,diis     1   -156.2945012713 -2.77D+02  8.63D-05  1.29D-05     8.6
+ d= 0,ls=0.0,diis     2   -156.2945039563 -2.68D-06  1.70D-05  2.71D-07     8.6
+ d= 0,ls=0.0,diis     3   -156.2945039500  6.25D-09  1.03D-05  4.15D-07     8.7
+ d= 0,ls=0.0,diis     4   -156.2945040001 -5.01D-08  3.35D-06  2.17D-08     8.7
 
 
-         Total DFT energy =     -156.294499820884
-      One electron energy =     -448.270175899579
-           Coulomb energy =      195.389171464046
-    Exchange-Corr. energy =      -24.592978759140
- Nuclear repulsion energy =      121.179483373789
+         Total DFT energy =     -156.294504000105
+      One electron energy =     -448.270297185974
+           Coulomb energy =      195.389131941508
+    Exchange-Corr. energy =      -24.592978171443
+ Nuclear repulsion energy =      121.179639415805
 
- Numeric. integr. density =       31.999977391912
+ Numeric. integr. density =       31.999977404263
 
-     Total iterative time =      2.5s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.008401D+01
+ Vector    1  Occ=2.000000D+00  E=-1.013179D+01
+              MO Center=  1.2D+00, -7.0D-01,  6.2D-02, r^2= 8.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.972899   6 C  s                10     -0.160526   2 C  s         
+    26      0.109753   6 C  s                30     -0.090370   6 C  s         
+    15      0.032162   2 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.013001D+01
+              MO Center=  7.9D-02,  3.3D-02,  2.8D-02, r^2= 8.3D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.972775   2 C  s                25      0.160632   6 C  s         
+    11      0.110007   2 C  s                15     -0.094887   2 C  s         
+    45      0.031843  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011162D+01
+              MO Center= -1.3D+00, -6.9D-01,  1.3D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.986043   1 C  s                 2      0.112751   1 C  s         
+     6     -0.096009   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.008400D+01
               MO Center=  9.5D-02,  1.4D+00, -1.6D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985432  10 C  s         
+    40      0.985432  10 C  s                41      0.106855  10 C  s         
+    45     -0.081600  10 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.249930D-01
+ Vector    5  Occ=2.000000D+00  E=-8.249968D-01
               MO Center=  1.9D-01, -9.6D-02, -1.8D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.363385   2 C  s                30      0.260304   6 C  s         
-     6      0.192831   1 C  s                11      0.169005   2 C  s         
-    10     -0.167116   2 C  s                45      0.155234  10 C  s         
+    15      0.363385   2 C  s                30      0.260309   6 C  s         
+     6      0.192820   1 C  s                11      0.169006   2 C  s         
+    10     -0.167116   2 C  s                45      0.155235  10 C  s         
+    25     -0.116217   6 C  s                26      0.115787   6 C  s         
+    41      0.096957  10 C  s                 2      0.089378   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.996320D-01
+ Vector    6  Occ=2.000000D+00  E=-6.996318D-01
               MO Center= -5.0D-01, -5.9D-01,  9.1D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      0.540533   1 C  s                30     -0.353458   6 C  s         
-     1     -0.177370   1 C  s                 2      0.167653   1 C  s         
-    12     -0.159701   2 C  px        
+     1     -0.177370   1 C  s                 2      0.167654   1 C  s         
+    12     -0.159702   2 C  px               25      0.117790   6 C  s         
+    26     -0.112734   6 C  s                21      0.107132   4 H  s         
+    19      0.103923   3 H  s                23      0.100731   5 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.716726D-01
+ Vector    7  Occ=2.000000D+00  E=-6.716761D-01
               MO Center=  2.3D-01,  4.9D-01, -1.0D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.422394  10 C  s                30     -0.331621   6 C  s         
-    13      0.208999   2 C  py               41      0.179569  10 C  s         
-    40     -0.172387  10 C  s                 6     -0.165392   1 C  s         
+    45      0.422393  10 C  s                30     -0.331619   6 C  s         
+    13      0.209003   2 C  py               41      0.179570  10 C  s         
+    40     -0.172389  10 C  s                 6     -0.165392   1 C  s         
+    25      0.109223   6 C  s                26     -0.107062   6 C  s         
+    15      0.104965   2 C  s                49      0.104574  11 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.248034D-01
+ Vector    8  Occ=2.000000D+00  E=-5.248044D-01
               MO Center=  3.9D-01,  4.2D-02,  8.9D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.456137   2 C  s                30     -0.271725   6 C  s         
-    45     -0.251709  10 C  s                27     -0.189987   6 C  px        
-     6     -0.173051   1 C  s                43     -0.160699  10 C  py        
+    15      0.456135   2 C  s                30     -0.271739   6 C  s         
+    45     -0.251696  10 C  s                27     -0.189991   6 C  px        
+     6     -0.173056   1 C  s                43     -0.160699  10 C  py        
+     3      0.141417   1 C  px               34     -0.119774   7 H  s         
+    36     -0.120186   8 H  s                10     -0.119090   2 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.693606D-01
+ Vector    9  Occ=2.000000D+00  E=-4.693613D-01
               MO Center=  3.0D-01, -3.9D-01,  4.2D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.207039   6 C  pz               34      0.172209   7 H  s         
-    28     -0.162804   6 C  py               12     -0.158957   2 C  px        
-    33      0.156545   6 C  pz        
+    29      0.207045   6 C  pz               34      0.172200   7 H  s         
+    28     -0.162776   6 C  py               12     -0.158956   2 C  px        
+    33      0.156551   6 C  pz               42     -0.148370  10 C  px        
+     3      0.127665   1 C  px               16     -0.123569   2 C  px        
+    35      0.122760   7 H  s                 4      0.118578   1 C  py        
 
- Vector   10  Occ=2.000000D+00  E=-4.505551D-01
+ Vector   10  Occ=2.000000D+00  E=-4.505562D-01
               MO Center=  1.1D-01,  3.1D-01,  1.8D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.240389  10 C  py               13      0.224186   2 C  py        
-    27      0.203965   6 C  px               45     -0.188305  10 C  s         
-    17      0.166819   2 C  py                4      0.156056   1 C  py        
+    43     -0.240405  10 C  py               13      0.224201   2 C  py        
+    27      0.203965   6 C  px               45     -0.188311  10 C  s         
+    17      0.166832   2 C  py                4      0.156016   1 C  py        
+    36      0.140732   8 H  s                31      0.132766   6 C  px        
+     3     -0.129684   1 C  px               21      0.128333   4 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.307022D-01
+ Vector   11  Occ=2.000000D+00  E=-4.307049D-01
               MO Center= -4.0D-01, -1.6D-01,  3.6D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.245461   1 C  pz                9      0.181860   1 C  pz        
-    42      0.179645  10 C  px               23      0.169103   5 H  s         
+     5      0.245432   1 C  pz                9      0.181838   1 C  pz        
+    42      0.179672  10 C  px               23      0.169098   5 H  s         
+    12      0.143802   2 C  px               24      0.144486   5 H  s         
+    49     -0.125500  11 H  s                14      0.121839   2 C  pz        
+    39     -0.120314   9 H  s                46      0.118213  10 C  px        
 
- Vector   12  Occ=2.000000D+00  E=-3.940065D-01
+ Vector   12  Occ=2.000000D+00  E=-3.940094D-01
               MO Center= -4.1D-01, -3.4D-01, -8.4D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.246016   1 C  pz                9      0.195765   1 C  pz        
-    19     -0.192161   3 H  s                29     -0.186810   6 C  pz        
-    20     -0.174122   3 H  s                33     -0.167345   6 C  pz        
+     5      0.246043   1 C  pz                9      0.195785   1 C  pz        
+    19     -0.192174   3 H  s                29     -0.186807   6 C  pz        
+    20     -0.174131   3 H  s                33     -0.167344   6 C  pz        
+    43      0.148161  10 C  py                4      0.127715   1 C  py        
+    34     -0.125573   7 H  s                42     -0.124773  10 C  px        
 
- Vector   13  Occ=2.000000D+00  E=-3.724279D-01
+ Vector   13  Occ=2.000000D+00  E=-3.724253D-01
               MO Center= -5.0D-01, -2.9D-01,  1.9D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.228180   1 C  py               21      0.212818   4 H  s         
-     3     -0.203440   1 C  px               22      0.200829   4 H  s         
-    27     -0.199919   6 C  px                8      0.184943   1 C  py        
-     7     -0.166071   1 C  px        
+     4      0.228198   1 C  py               21      0.212813   4 H  s         
+     3     -0.203417   1 C  px               22      0.200825   4 H  s         
+    27     -0.199895   6 C  px                8      0.184959   1 C  py        
+     7     -0.166055   1 C  px               23     -0.145445   5 H  s         
+    36     -0.143204   8 H  s                37     -0.141954   8 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.465315D-01
+ Vector   14  Occ=2.000000D+00  E=-3.465335D-01
               MO Center=  9.7D-02,  1.6D-01,  1.3D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.215529   1 C  px               12     -0.196268   2 C  px        
-    52      0.189287  12 H  s                42      0.183013  10 C  px        
-     4      0.175632   1 C  py               13     -0.175117   2 C  py        
-     7      0.164301   1 C  px               51      0.163577  12 H  s         
-    37      0.158866   8 H  s         
+     3      0.215546   1 C  px               12     -0.196280   2 C  px        
+    52      0.189271  12 H  s                42      0.182995  10 C  px        
+     4      0.175617   1 C  py               13     -0.175115   2 C  py        
+     7      0.164312   1 C  px               51      0.163564  12 H  s         
+    37      0.158883   8 H  s                46      0.149777  10 C  px        
 
- Vector   15  Occ=2.000000D+00  E=-3.308728D-01
+ Vector   15  Occ=2.000000D+00  E=-3.308735D-01
               MO Center=  4.0D-01, -1.0D-01, -8.7D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.272578   6 C  py               32      0.211178   6 C  py        
-    39     -0.196923   9 H  s                12      0.169283   2 C  px        
-    14      0.151789   2 C  pz        
+    28      0.272589   6 C  py               32      0.211190   6 C  py        
+    39     -0.196917   9 H  s                12      0.169288   2 C  px        
+    14      0.151781   2 C  pz               50      0.145474  11 H  s         
+    35     -0.136379   7 H  s                42     -0.134069  10 C  px        
+    49      0.131362  11 H  s                18      0.129994   2 C  pz        
 
- Vector   16  Occ=2.000000D+00  E=-2.100136D-01
+ Vector   16  Occ=2.000000D+00  E=-2.100185D-01
               MO Center=  2.5D-01,  5.1D-01, -2.1D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.389282  10 C  pz               44      0.345165  10 C  pz        
-    18      0.293519   2 C  pz               14      0.250287   2 C  pz        
-    39      0.232857   9 H  s                33     -0.170679   6 C  pz        
+    48      0.389276  10 C  pz               44      0.345163  10 C  pz        
+    18      0.293527   2 C  pz               14      0.250297   2 C  pz        
+    39      0.232841   9 H  s                33     -0.170674   6 C  pz        
+    29     -0.148334   6 C  pz               32     -0.126242   6 C  py        
+    38      0.119693   9 H  s                28     -0.117327   6 C  py        
 
- Vector   17  Occ=0.000000D+00  E= 4.205815D-02
-              MO Center=  2.9D-02,  3.7D-01, -2.6D-01, r^2= 2.8D+00
+ Vector   17  Occ=0.000000D+00  E= 4.206116D-02
+              MO Center=  2.9D-02,  3.7D-01, -2.5D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.666119   2 C  pz               48     -0.594980  10 C  pz        
-    39      0.517719   9 H  s                20      0.417702   3 H  s         
-    14      0.379211   2 C  pz               44     -0.295802  10 C  pz        
-    35     -0.160604   7 H  s                45      0.157339  10 C  s         
+    18      0.666190   2 C  pz               48     -0.595063  10 C  pz        
+    39      0.517245   9 H  s                20      0.417619   3 H  s         
+    14      0.379244   2 C  pz               44     -0.295849  10 C  pz        
+    35     -0.160806   7 H  s                45      0.157412  10 C  s         
+     9      0.142854   1 C  pz               24     -0.140125   5 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 5.300754D-02
-              MO Center=  8.7D-01, -7.6D-01, -5.6D-01, r^2= 2.6D+00
+ Vector   18  Occ=0.000000D+00  E= 5.300932D-02
+              MO Center=  8.7D-01, -7.6D-01, -5.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.040659   9 H  s                30     -0.892207   6 C  s         
-    33      0.535082   6 C  pz               35      0.432953   7 H  s         
-    32      0.392306   6 C  py                6     -0.299307   1 C  s         
-    24      0.250373   5 H  s                29      0.238786   6 C  pz        
-    45     -0.239869  10 C  s                20      0.191472   3 H  s         
+    39      1.040923   9 H  s                30     -0.892268   6 C  s         
+    33      0.535075   6 C  pz               35      0.432948   7 H  s         
+    32      0.392323   6 C  py                6     -0.299391   1 C  s         
+    24      0.250317   5 H  s                29      0.238769   6 C  pz        
+    45     -0.239791  10 C  s                20      0.191703   3 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.350678D-01
+ Vector   19  Occ=0.000000D+00  E= 1.350685D-01
               MO Center=  1.0D-01,  1.0D-01,  9.8D-02, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.311582   1 C  s                37     -1.016341   8 H  s         
-    22     -0.922392   4 H  s                30      0.673467   6 C  s         
-    52     -0.665185  12 H  s                45      0.573165  10 C  s         
-    31      0.564881   6 C  px               24     -0.536566   5 H  s         
-    47      0.518375  10 C  py               50     -0.451224  11 H  s         
+     6      1.311540   1 C  s                37     -1.016415   8 H  s         
+    22     -0.922399   4 H  s                30      0.673452   6 C  s         
+    52     -0.665184  12 H  s                45      0.573137  10 C  s         
+    31      0.564909   6 C  px               24     -0.536516   5 H  s         
+    47      0.518364  10 C  py               50     -0.451188  11 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.683484D-01
+ Vector   20  Occ=0.000000D+00  E= 1.683454D-01
               MO Center=  4.2D-01, -6.7D-01,  3.3D-01, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.079882   7 H  s                24      0.901193   5 H  s         
-    37     -0.854269   8 H  s                33     -0.752672   6 C  pz        
-     8      0.638688   1 C  py               32      0.583842   6 C  py        
-     6     -0.573103   1 C  s                20      0.455646   3 H  s         
-    39     -0.428322   9 H  s                50      0.427128  11 H  s         
+    35      1.080058   7 H  s                24      0.901323   5 H  s         
+    37     -0.854084   8 H  s                33     -0.752835   6 C  pz        
+     8      0.638716   1 C  py               32      0.583860   6 C  py        
+     6     -0.573046   1 C  s                20      0.455500   3 H  s         
+    39     -0.428462   9 H  s                50      0.426959  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.724950D-01
+ Vector   21  Occ=0.000000D+00  E= 1.724953D-01
               MO Center= -8.5D-01,  1.9D-01,  2.9D-01, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.024090   5 H  s                22      0.976307   4 H  s         
-    50      0.908253  11 H  s                 7      0.736802   1 C  px        
-    46      0.685306  10 C  px               52     -0.683391  12 H  s         
-     8     -0.589785   1 C  py                6      0.420643   1 C  s         
-    31      0.302458   6 C  px                9      0.277698   1 C  pz        
+    24     -1.023916   5 H  s                22      0.976289   4 H  s         
+    50      0.908334  11 H  s                 7      0.736885   1 C  px        
+    46      0.685362  10 C  px               52     -0.683464  12 H  s         
+     8     -0.589651   1 C  py                6      0.420615   1 C  s         
+    31      0.302511   6 C  px                9      0.277629   1 C  pz        
 
- Vector   22  Occ=0.000000D+00  E= 1.845267D-01
-              MO Center=  1.4D-02, -8.8D-01,  1.8D-01, r^2= 5.7D+00
+ Vector   22  Occ=0.000000D+00  E= 1.845219D-01
+              MO Center=  1.5D-02, -8.8D-01,  1.8D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.684678   1 C  s                30     -1.226736   6 C  s         
-    35      1.222104   7 H  s                20     -0.997151   3 H  s         
-    22     -0.656076   4 H  s                37      0.616248   8 H  s         
-    33     -0.605900   6 C  pz               24     -0.537150   5 H  s         
-    45     -0.339475  10 C  s                31     -0.334325   6 C  px        
+     6      1.684635   1 C  s                30     -1.226849   6 C  s         
+    35      1.222020   7 H  s                20     -0.997062   3 H  s         
+    22     -0.656078   4 H  s                37      0.616475   8 H  s         
+    33     -0.605879   6 C  pz               24     -0.537350   5 H  s         
+    45     -0.339233  10 C  s                31     -0.334384   6 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.029418D-01
+ Vector   23  Occ=0.000000D+00  E= 2.029438D-01
               MO Center=  5.5D-01,  1.1D+00,  1.1D-02, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.820588  10 C  s                30     -1.258515   6 C  s         
-    52     -1.200578  12 H  s                50     -1.042148  11 H  s         
-    37      0.761512   8 H  s                 6     -0.597369   1 C  s         
-    35      0.555935   7 H  s                17     -0.521406   2 C  py        
-    47      0.453730  10 C  py               15      0.396368   2 C  s         
+    45      1.820532  10 C  s                30     -1.258421   6 C  s         
+    52     -1.200581  12 H  s                50     -1.042153  11 H  s         
+    37      0.761452   8 H  s                 6     -0.597614   1 C  s         
+    35      0.555782   7 H  s                17     -0.521453   2 C  py        
+    47      0.453799  10 C  py               15      0.396660   2 C  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.107092D-01
+ Vector   24  Occ=0.000000D+00  E= 2.107113D-01
               MO Center= -1.1D+00, -8.3D-01, -1.8D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.496038   3 H  s                 9      1.272873   1 C  pz        
-    24     -0.904250   5 H  s                22     -0.750140   4 H  s         
-    15      0.638275   2 C  s                45     -0.569552  10 C  s         
-    30     -0.476941   6 C  s                18     -0.374160   2 C  pz        
-     5      0.330371   1 C  pz               35      0.306178   7 H  s         
+    20      1.496071   3 H  s                 9      1.272881   1 C  pz        
+    24     -0.904239   5 H  s                22     -0.750080   4 H  s         
+    15      0.638241   2 C  s                45     -0.570038  10 C  s         
+    30     -0.476466   6 C  s                18     -0.374184   2 C  pz        
+     5      0.330371   1 C  pz               35      0.305969   7 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.425634D-01
+ Vector   25  Occ=0.000000D+00  E= 2.425615D-01
               MO Center= -4.4D-02,  2.6D-01,  2.1D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.971694   4 H  s                50     -0.924673  11 H  s         
-    37     -0.900412   8 H  s                35      0.871912   7 H  s         
-     8     -0.864690   1 C  py               52      0.791253  12 H  s         
-    32      0.774166   6 C  py               46     -0.721243  10 C  px        
-    24     -0.686834   5 H  s                 6     -0.578364   1 C  s         
+    22      0.971771   4 H  s                50     -0.924744  11 H  s         
+    37     -0.900359   8 H  s                35      0.871685   7 H  s         
+     8     -0.864750   1 C  py               52      0.791260  12 H  s         
+    32      0.774087   6 C  py               46     -0.721254  10 C  px        
+    24     -0.686759   5 H  s                 6     -0.578521   1 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.650970D-01
+ Vector   26  Occ=0.000000D+00  E= 2.650975D-01
               MO Center= -3.4D-01, -2.5D-01,  1.4D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.927503   2 C  s                 7     -1.147384   1 C  px        
-     6     -1.137835   1 C  s                31      0.982448   6 C  px        
-    30     -0.955318   6 C  s                45     -0.775864  10 C  s         
-    17     -0.634828   2 C  py               50      0.633978  11 H  s         
-     8     -0.494704   1 C  py               46      0.444373  10 C  px        
+    15      2.927494   2 C  s                 7     -1.147354   1 C  px        
+     6     -1.137769   1 C  s                31      0.982467   6 C  px        
+    30     -0.955362   6 C  s                45     -0.775907  10 C  s         
+    17     -0.634849   2 C  py               50      0.634044  11 H  s         
+     8     -0.494712   1 C  py               46      0.444380  10 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.597228D-01
-              MO Center=  4.3D-01,  4.7D-03, -7.4D-03, r^2= 4.7D+00
+ Vector   27  Occ=0.000000D+00  E= 3.597218D-01
+              MO Center=  4.3D-01,  4.8D-03, -7.4D-03, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.580946   2 C  px               30     -1.807962   6 C  s         
-    46     -1.385655  10 C  px               31      1.278348   6 C  px        
-    15      1.241733   2 C  s                32     -1.235415   6 C  py        
-     6      1.068661   1 C  s                52      1.019188  12 H  s         
-    50     -1.007875  11 H  s                 7      0.900707   1 C  px        
+    16      2.580912   2 C  px               30     -1.807919   6 C  s         
+    46     -1.385726  10 C  px               31      1.278301   6 C  px        
+    15      1.241629   2 C  s                32     -1.235356   6 C  py        
+     6      1.068664   1 C  s                52      1.019269  12 H  s         
+    50     -1.007960  11 H  s                 7      0.900711   1 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 4.390201D-01
+ Vector   28  Occ=0.000000D+00  E= 4.390220D-01
               MO Center=  1.4D-01,  1.0D+00, -1.2D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.131757   2 C  py               45     -2.796941  10 C  s         
-    47      2.794260  10 C  py               15      2.024597   2 C  s         
-    31     -1.170211   6 C  px               37      0.770146   8 H  s         
-     7      0.760673   1 C  px               30      0.686241   6 C  s         
-    22      0.625788   4 H  s                 8     -0.556188   1 C  py        
+    17      3.131794   2 C  py               45     -2.797005  10 C  s         
+    47      2.794326  10 C  py               15      2.024706   2 C  s         
+    31     -1.170171   6 C  px               37      0.770103   8 H  s         
+     7      0.760687   1 C  px               30      0.686218   6 C  s         
+    22      0.625769   4 H  s                 8     -0.556172   1 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.438221D-01
+ Vector   29  Occ=0.000000D+00  E= 6.438246D-01
               MO Center= -1.3D-01, -6.4D-01,  8.9D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.624310   6 C  px                7     -0.540519   1 C  px        
-    27     -0.496284   6 C  px                8      0.486721   1 C  py        
-     3      0.438914   1 C  px               21     -0.388518   4 H  s         
-    15      0.320153   2 C  s                 4     -0.311145   1 C  py        
-    36     -0.301440   8 H  s                43      0.289588  10 C  py        
+    31      0.624318   6 C  px                7     -0.540430   1 C  px        
+    27     -0.496300   6 C  px                8      0.486756   1 C  py        
+     3      0.438893   1 C  px               21     -0.388514   4 H  s         
+    15      0.320181   2 C  s                 4     -0.311164   1 C  py        
+    36     -0.301436   8 H  s                43      0.289580  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.821308D-01
+              MO Center= -3.9D-01, -1.5D-01, -4.7D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.657210   1 C  px               32     -0.611008   6 C  py        
+    46     -0.548944  10 C  px                8      0.506374   1 C  py        
+    17      0.503994   2 C  py                3     -0.457271   1 C  px        
+     9     -0.445930   1 C  pz               28      0.427445   6 C  py        
+     4     -0.397053   1 C  py               42      0.356169  10 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.185093D-01
+              MO Center= -5.1D-01, -4.2D-02,  1.9D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.681312   1 C  px                9      0.677571   1 C  pz        
+    44     -0.477294  10 C  pz                8      0.453177   1 C  py        
+    17      0.451836   2 C  py               48      0.411863  10 C  pz        
+    14     -0.403123   2 C  pz                3     -0.399742   1 C  px        
+    19      0.375312   3 H  s                 5     -0.370906   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.293386D-01
+              MO Center=  4.4D-01, -1.2D-01, -3.6D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31     -0.792586   6 C  px               17      0.757426   2 C  py        
+     9     -0.525530   1 C  pz               15     -0.513943   2 C  s         
+    32      0.513712   6 C  py               28     -0.487524   6 C  py        
+     7      0.478812   1 C  px               27      0.443430   6 C  px        
+    43      0.425951  10 C  py               45     -0.408307  10 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.817743D-01
+              MO Center=  5.3D-01, -5.6D-02,  2.8D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.062683   6 C  pz               17     -0.760985   2 C  py        
+    29     -0.670410   6 C  pz               48      0.629027  10 C  pz        
+    44     -0.495606  10 C  pz                9     -0.490930   1 C  pz        
+    31      0.445053   6 C  px               45      0.442958  10 C  s         
+    18     -0.420073   2 C  pz                5      0.282869   1 C  pz        
+
+ Vector   34  Occ=0.000000D+00  E= 7.987772D-01
+              MO Center=  5.1D-01, -3.4D-01, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.185776   2 C  py                8     -0.785301   1 C  py        
+    39      0.757099   9 H  s                45     -0.657222  10 C  s         
+     9     -0.588236   1 C  pz               38     -0.562533   9 H  s         
+    30      0.553363   6 C  s                46      0.548841  10 C  px        
+    18      0.543287   2 C  pz               36     -0.419983   8 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.130048D-01
+              MO Center=  3.9D-01,  3.8D-01,  1.7D-03, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.711933   6 C  pz               48      0.708233  10 C  pz        
+    44     -0.703981  10 C  pz               17      0.696887   2 C  py        
+    45     -0.578918  10 C  s                39     -0.537018   9 H  s         
+    31     -0.518318   6 C  px               29      0.460360   6 C  pz        
+    18     -0.353340   2 C  pz               32     -0.303891   6 C  py        
+
+ Vector   36  Occ=0.000000D+00  E= 8.607555D-01
+              MO Center= -1.3D-01,  4.7D-01,  5.3D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.127094   2 C  px               31      0.768611   6 C  px        
+    17     -0.707246   2 C  py               49      0.583033  11 H  s         
+    12     -0.557781   2 C  px                7      0.517308   1 C  px        
+    47     -0.498037  10 C  py               30     -0.436173   6 C  s         
+     8      0.418706   1 C  py               13      0.408678   2 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.676720D-01
+              MO Center=  3.9D-02,  5.9D-01,  1.7D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.927698   2 C  px               47      0.709184  10 C  py        
+     7      0.662727   1 C  px               51     -0.578614  12 H  s         
+    12     -0.488809   2 C  px               13     -0.460104   2 C  py        
+     8      0.444098   1 C  py               43     -0.428806  10 C  py        
+    17      0.421116   2 C  py               33     -0.346692   6 C  pz        
+
+ Vector   38  Occ=0.000000D+00  E= 9.094508D-01
+              MO Center= -2.0D-01, -3.6D-01, -1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.215429   1 C  pz               18     -1.188045   2 C  pz        
+    17      1.020110   2 C  py               33      0.871075   6 C  pz        
+    16     -0.814111   2 C  px                8     -0.769148   1 C  py        
+    45     -0.703234  10 C  s                24     -0.672987   5 H  s         
+    30      0.657656   6 C  s                14      0.612286   2 C  pz        
+
+ Vector   39  Occ=0.000000D+00  E= 9.797312D-01
+              MO Center=  7.9D-01, -3.5D-02, -1.9D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.064964   6 C  py               37     -1.005006   8 H  s         
+    16     -0.963748   2 C  px               46      0.898425  10 C  px        
+    52     -0.770318  12 H  s                 6     -0.728972   1 C  s         
+    18      0.673117   2 C  pz               39      0.653515   9 H  s         
+    33     -0.598098   6 C  pz               35      0.561295   7 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 1.003564D+00
+              MO Center= -6.6D-01, -5.6D-01, -1.7D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.485693   1 C  py               22     -1.006763   4 H  s         
+    20      0.789964   3 H  s                30     -0.768568   6 C  s         
+     7     -0.738976   1 C  px               17     -0.737212   2 C  py        
+     4     -0.724109   1 C  py               16      0.679588   2 C  px        
+    45      0.556817  10 C  s                32     -0.551924   6 C  py        
+
+ Vector   41  Occ=0.000000D+00  E= 1.026324D+00
+              MO Center=  4.4D-01, -4.1D-01,  3.5D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.064949   7 H  s                46      0.797806  10 C  px        
+    32      0.751887   6 C  py               17     -0.732826   2 C  py        
+    16     -0.717171   2 C  px               34     -0.720453   7 H  s         
+    50      0.648622  11 H  s                 6     -0.577648   1 C  s         
+    37     -0.569890   8 H  s                33     -0.549954   6 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.065049D+00
+              MO Center=  9.7D-03,  2.5D-01,  5.8D-02, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.385306  10 C  px               52     -1.126771  12 H  s         
+    50      0.985241  11 H  s                24      0.862234   5 H  s         
+    35     -0.770583   7 H  s                37      0.740599   8 H  s         
+    42     -0.696794  10 C  px               32     -0.627773   6 C  py        
+    20     -0.566970   3 H  s                 9     -0.508695   1 C  pz        
+
+ Vector   43  Occ=0.000000D+00  E= 1.079691D+00
+              MO Center= -6.1D-01, -3.8D-01, -1.4D-01, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.057476   3 H  s                46      0.848547  10 C  px        
+    24     -0.821720   5 H  s                52     -0.765975  12 H  s         
+    50      0.672518  11 H  s                19     -0.668373   3 H  s         
+    23      0.648255   5 H  s                 9      0.523847   1 C  pz        
+    39     -0.521094   9 H  s                 5     -0.512574   1 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.091873D+00
+              MO Center= -9.9D-01, -3.8D-01,  1.3D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      0.906981   4 H  s                22     -0.769673   4 H  s         
+    46     -0.687823  10 C  px               32      0.559301   6 C  py        
+    23     -0.501385   5 H  s                16     -0.438911   2 C  px        
+    31      0.410956   6 C  px               19     -0.402953   3 H  s         
+    20      0.400681   3 H  s                24      0.395779   5 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.137990D+00
+              MO Center=  4.4D-02, -7.0D-01,  3.1D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.313163   6 C  px               17     -1.140445   2 C  py        
+    37     -0.845213   8 H  s                35     -0.814699   7 H  s         
+    22      0.772264   4 H  s                16      0.763666   2 C  px        
+    34      0.668366   7 H  s                 7      0.635852   1 C  px        
+    45      0.579711  10 C  s                47     -0.563953  10 C  py        
+
+ Vector   46  Occ=0.000000D+00  E= 1.140193D+00
+              MO Center=  9.7D-02,  4.9D-01, -1.6D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.336764  10 C  py               50     -0.985523  11 H  s         
+    17      0.946025   2 C  py               22      0.781522   4 H  s         
+    52     -0.719247  12 H  s                 7      0.679739   1 C  px        
+    32      0.665568   6 C  py               36     -0.628627   8 H  s         
+    43     -0.625444  10 C  py               37      0.607857   8 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.219702D+00
+              MO Center=  5.4D-01, -2.0D-01, -1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.275185   2 C  py               45     -1.895353  10 C  s         
+    47      1.184228  10 C  py               30      1.172712   6 C  s         
+    15      0.869590   2 C  s                 6      0.851491   1 C  s         
+    32     -0.846561   6 C  py               13     -0.732575   2 C  py        
+     7      0.719065   1 C  px               16      0.608337   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.460645D+00
+              MO Center= -1.0D-01,  4.5D-01, -8.4D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      2.620286  10 C  s                17     -1.284367   2 C  py        
+    16     -1.232757   2 C  px               41     -1.233312  10 C  s         
+    11     -0.822373   2 C  s                30      0.810652   6 C  s         
+    52     -0.743566  12 H  s                 2     -0.674427   1 C  s         
+    46      0.654421  10 C  px                7     -0.594852   1 C  px        
+
+ Vector   49  Occ=0.000000D+00  E= 1.494719D+00
+              MO Center=  1.9D-02,  7.8D-01, -1.7D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      4.124010   2 C  px               46     -2.596497  10 C  px        
+    30     -2.422034   6 C  s                 6      1.688155   1 C  s         
+    45      1.115836  10 C  s                50     -0.898910  11 H  s         
+    12     -0.778630   2 C  px                8      0.712752   1 C  py        
+    17     -0.710482   2 C  py               32     -0.698604   6 C  py        
+
+ Vector   50  Occ=0.000000D+00  E= 1.761779D+00
+              MO Center=  4.9D-01, -1.8D-01,  4.6D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.121600   6 C  s                 6      2.370529   1 C  s         
+    26     -1.526122   6 C  s                45     -1.521302  10 C  s         
+    15     -1.323389   2 C  s                17      1.023327   2 C  py        
+     2     -0.982178   1 C  s                41      0.789214  10 C  s         
+    32      0.655857   6 C  py               37     -0.612469   8 H  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.829563D+00
+              MO Center=  2.2D-01,  3.0D-01,  2.0D-02, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.670115   2 C  s                45     -3.652440  10 C  s         
+    30     -2.570353   6 C  s                11     -1.581824   2 C  s         
+    16      1.482369   2 C  px               17      1.284680   2 C  py        
+    47      1.175428  10 C  py                6      1.142438   1 C  s         
+    41      1.010241  10 C  s                32     -0.761835   6 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.041587D+00
+              MO Center= -4.9D-01, -5.7D-01,  3.4D-03, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.683702   1 C  s                15     -2.423478   2 C  s         
+    16      2.174146   2 C  px               30     -2.105414   6 C  s         
+     2     -1.652350   1 C  s                26      0.982254   6 C  s         
+    11      0.951181   2 C  s                45      0.869486  10 C  s         
+     7      0.861687   1 C  px               32     -0.552245   6 C  py        
 
 
  center of mass
  --------------
- x =   0.04456844 y =  -0.03099988 z =   0.02365634
+ x =   0.04456507 y =  -0.03099456 z =   0.02364185
 
  moments of inertia (a.u.)
  ------------------
-         189.611238287714          -8.808042551712           7.676455269174
-          -8.808042551712         213.341265802970          18.871615333949
-           7.676455269174          18.871615333949         371.425554955121
+         189.611880787647          -8.808568271725           7.677286973801
+          -8.808568271725         213.339288079870          18.870034265342
+           7.677286973801          18.870034265342         371.424904998292
 
      Multipole analysis of the density
      ---------------------------------
@@ -6928,19 +10143,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.012224     -0.551423     -0.551423      1.090622
-     1   0 1 0     -0.281524      0.828566      0.828566     -1.938657
-     1   0 0 1      0.077827     -0.254302     -0.254302      0.586431
+     1   1 0 0     -0.012266     -0.551401     -0.551401      1.090536
+     1   0 1 0     -0.281432      0.828545      0.828545     -1.938522
+     1   0 0 1      0.077791     -0.254135     -0.254135      0.586061
 
-     2   2 0 0    -18.889396    -73.885790    -73.885790    128.882185
-     2   1 1 0      0.314211     -3.066917     -3.066917      6.448045
-     2   1 0 1      0.190013      2.760302      2.760302     -5.330590
-     2   0 2 0    -20.243545    -65.883881    -65.883881    111.524217
-     2   0 1 1     -0.408754      5.447608      5.447608    -11.303970
-     2   0 0 2    -20.581305    -17.624495    -17.624495     14.667685
+     2   2 0 0    -18.889421    -73.885366    -73.885366    128.881311
+     2   1 1 0      0.314305     -3.067023     -3.067023      6.448350
+     2   1 0 1      0.190017      2.760474      2.760474     -5.330930
+     2   0 2 0    -20.243420    -65.883998    -65.883998    111.524577
+     2   0 1 1     -0.408824      5.447231      5.447231    -11.303285
+     2   0 0 2    -20.581129    -17.624336    -17.624336     14.667543
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -6961,28 +10237,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.399240  -1.302020   0.253135   -0.005197  -0.003956  -0.006499
-   2 C       0.089547   0.101670   0.051194    0.041875  -0.056814  -0.039119
-   3 H      -2.798278  -2.305381  -1.478374    0.001664   0.006953   0.010881
-   4 H      -3.952154  -0.024468   0.617871    0.004963  -0.006727  -0.000464
-   5 H      -2.346062  -2.684426   1.763454   -0.000971   0.006378  -0.006832
-   6 C       2.364758  -1.364296   0.118171   -0.006133   0.002348   0.085036
-   7 H       2.493807  -2.749478   1.615871    0.003730   0.020368   0.013643
-   8 H       4.102570  -0.265418  -0.019244    0.001690  -0.002939  -0.003640
-   9 H       1.607372  -1.492619  -2.274427   -0.050528   0.047032  -0.048923
-  10 C       0.180019   2.600912  -0.298998   -0.001045  -0.008930  -0.016011
-  11 H      -1.416103   3.803833   0.048529    0.010712  -0.003133   0.011982
-  12 H       1.988965   3.561704  -0.428263   -0.000759  -0.000579  -0.000054
+   1 C      -2.399234  -1.302024   0.253119   -0.005194  -0.003959  -0.006507
+   2 C       0.089536   0.101692   0.051161    0.041872  -0.056802  -0.039124
+   3 H      -2.798278  -2.305385  -1.478371    0.001665   0.006956   0.010885
+   4 H      -3.952148  -0.024472   0.617871    0.004962  -0.006726  -0.000463
+   5 H      -2.346059  -2.684429   1.763461   -0.000973   0.006375  -0.006828
+   6 C       2.364738  -1.364301   0.118119   -0.006142   0.002356   0.085013
+   7 H       2.493812  -2.749475   1.615921    0.003734   0.020353   0.013660
+   8 H       4.102577  -0.265421  -0.019239    0.001696  -0.002937  -0.003637
+   9 H       1.607365  -1.492606  -2.274409   -0.050528   0.047033  -0.048919
+  10 C       0.180027   2.600925  -0.298970   -0.001044  -0.008925  -0.016006
+  11 H      -1.416086   3.803814   0.048519    0.010720  -0.003141   0.011980
+  12 H       1.988953   3.561693  -0.428262   -0.000767  -0.000584  -0.000054
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     2
- neb: final energy  -156.29449982088363     
+ neb: final energy  -156.29450400010489     
  neb: running bead                     3
 
                                  NWChem DFT Module
@@ -6992,6 +10268,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -7008,9 +10294,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -7039,7 +10325,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -7051,331 +10337,581 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:     40.4
-   Time prior to 1st pass:     40.4
+   Time after variat. SCF:      9.0
+   Time prior to 1st pass:      9.0
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 216105
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.966D+05 #integrals = 8.933D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1152472
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
- Grid integrated density:      31.999959315652
+ Grid integrated density:      31.999959310676
  Requested integration accuracy:   0.10E-05
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12226574
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.61            85606916
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.1723891745 -2.78D+02  5.91D-05  6.03D-06    41.1
- Grid integrated density:      31.999959319708
+ d= 0,ls=0.0,diis     1   -156.1723903989 -2.78D+02  5.91D-05  5.96D-06     9.0
+ Grid integrated density:      31.999959314715
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     2   -156.1723902104 -1.04D-06  1.25D-05  1.52D-07    41.4
- Grid integrated density:      31.999959321283
+ d= 0,ls=0.0,diis     2   -156.1723914148 -1.02D-06  2.39D-05  2.01D-07     9.0
+ Grid integrated density:      31.999959316138
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     3   -156.1723902169 -6.52D-09  6.77D-06  1.53D-07    41.7
- Grid integrated density:      31.999959321085
+ d= 0,ls=0.0,diis     3   -156.1723913155  9.94D-08  2.34D-05  8.58D-07     9.1
+ Grid integrated density:      31.999959316102
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     4   -156.1723902403 -2.34D-08  3.46D-06  6.57D-09    42.0
- Grid integrated density:      31.999959321259
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     5   -156.1723902396  7.84D-10  2.25D-06  1.14D-08    42.2
- Grid integrated density:      31.999959321315
- Requested integration accuracy:   0.10E-05
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.1723902413 -1.79D-09  3.50D-07  2.95D-10    42.5
- Grid integrated density:      31.999959321292
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     7   -156.1723902414 -4.15D-11  8.03D-08  5.81D-12    42.8
+ d= 0,ls=0.0,diis     4   -156.1723914289 -1.13D-07  7.67D-06  1.53D-07     9.1
 
 
-         Total DFT energy =     -156.172390241386
-      One electron energy =     -449.197357212449
-           Coulomb energy =      195.844618709138
-    Exchange-Corr. energy =      -24.571912819576
- Nuclear repulsion energy =      121.752261081501
+         Total DFT energy =     -156.172391428941
+      One electron energy =     -449.198109431324
+           Coulomb energy =      195.845297541381
+    Exchange-Corr. energy =      -24.571965223349
+ Nuclear repulsion energy =      121.752385684351
 
- Numeric. integr. density =       31.999959321292
+ Numeric. integr. density =       31.999959316102
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.008681D+01
-              MO Center=  2.1D-01,  1.1D+00, -3.0D-01, r^2= 4.0D-01
+ Vector    1  Occ=2.000000D+00  E=-1.016990D+01
+              MO Center=  9.2D-02, -2.5D-02,  4.7D-02, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.949897  10 C  s                25      0.262655   6 C  s         
+    10      0.986601   2 C  s                11      0.114947   2 C  s         
+    15     -0.111715   2 C  s                30      0.030830   6 C  s         
+    45      0.030838  10 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.451547D-01
+ Vector    2  Occ=2.000000D+00  E=-1.012243D+01
+              MO Center= -1.2D+00, -7.4D-01,  1.5D-01, r^2= 2.9D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.986272   1 C  s                 2      0.112862   1 C  s         
+     6     -0.096274   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.008724D+01
+              MO Center=  1.2D+00, -5.7D-01,  2.2D-01, r^2= 3.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.950751   6 C  s                40     -0.260109  10 C  s         
+    26      0.104228   6 C  s                30     -0.079261   6 C  s         
+    41     -0.029442  10 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.008680D+01
+              MO Center=  2.1D-01,  1.2D+00, -3.0D-01, r^2= 3.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.950675  10 C  s                25      0.259830   6 C  s         
+    41      0.103667  10 C  s                45     -0.077356  10 C  s         
+    26      0.027408   6 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.451483D-01
               MO Center=  1.0D-01, -4.7D-02, -4.1D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468358   2 C  s                 6      0.195408   1 C  s         
-    10     -0.180002   2 C  s                11      0.173318   2 C  s         
+    15      0.468354   2 C  s                 6      0.195416   1 C  s         
+    10     -0.180001   2 C  s                11      0.173315   2 C  s         
+    30      0.137107   6 C  s                45      0.136536  10 C  s         
+    26      0.099139   6 C  s                41      0.098965  10 C  s         
+    25     -0.093087   6 C  s                40     -0.092899  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.086768D-01
+ Vector    6  Occ=2.000000D+00  E=-7.086737D-01
               MO Center= -7.4D-01, -4.8D-01,  8.8D-02, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.562486   1 C  s                 1     -0.186070   1 C  s         
-     2      0.176940   1 C  s                30     -0.163455   6 C  s         
-    45     -0.162023  10 C  s                12     -0.155442   2 C  px        
+     6      0.562482   1 C  s                 1     -0.186068   1 C  s         
+     2      0.176939   1 C  s                30     -0.163457   6 C  s         
+    45     -0.162025  10 C  s                12     -0.155441   2 C  px        
+    19      0.113273   3 H  s                21      0.110138   4 H  s         
+    23      0.110061   5 H  s                15     -0.101598   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.630072D-01
+ Vector    7  Occ=2.000000D+00  E=-6.630017D-01
               MO Center=  5.0D-01,  2.1D-01,  7.1D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.389199   6 C  s                45     -0.389370  10 C  s         
-    13     -0.206090   2 C  py               26      0.150840   6 C  s         
-    41     -0.151101  10 C  s         
+    30      0.389202   6 C  s                45     -0.389369  10 C  s         
+    13     -0.206084   2 C  py               26      0.150840   6 C  s         
+    41     -0.151101  10 C  s                25     -0.149089   6 C  s         
+    40      0.149346  10 C  s                12      0.115586   2 C  px        
+    34      0.100188   7 H  s                49     -0.100091  11 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.288017D-01
+ Vector    8  Occ=2.000000D+00  E=-5.287996D-01
               MO Center=  3.5D-01,  1.2D-01,  6.6D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.489153   2 C  s                30     -0.312313   6 C  s         
-    45     -0.312308  10 C  s                 6     -0.167812   1 C  s         
-    43     -0.158663  10 C  py        
+    15      0.489150   2 C  s                30     -0.312308   6 C  s         
+    45     -0.312303  10 C  s                 6     -0.167813   1 C  s         
+    43     -0.158662  10 C  py                3      0.140100   1 C  px        
+    27     -0.137066   6 C  px               36     -0.112948   8 H  s         
+    51     -0.112849  12 H  s                34     -0.109701   7 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.777977D-01
+ Vector    9  Occ=2.000000D+00  E=-4.777942D-01
               MO Center= -1.7D-01, -2.1D-01, -6.6D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.173058   2 C  px               16     -0.169309   2 C  px        
-     3      0.162799   1 C  px               14      0.154800   2 C  pz        
+    12     -0.173054   2 C  px               16     -0.169304   2 C  px        
+     3      0.162796   1 C  px               14      0.154797   2 C  pz        
+    42     -0.147976  10 C  px               19     -0.145432   3 H  s         
+     4      0.128508   1 C  py                6     -0.127899   1 C  s         
+    18      0.127854   2 C  pz                5      0.122519   1 C  pz        
 
- Vector   10  Occ=2.000000D+00  E=-4.507178D-01
+ Vector   10  Occ=2.000000D+00  E=-4.507150D-01
               MO Center=  3.1D-02, -3.8D-02,  1.2D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.207180   1 C  py               27      0.202398   6 C  px        
-    13      0.190879   2 C  py               43     -0.176566  10 C  py        
-    30      0.168788   6 C  s                45     -0.169050  10 C  s         
-    17      0.154365   2 C  py        
+     4      0.207181   1 C  py               27      0.202397   6 C  px        
+    13      0.190877   2 C  py               43     -0.176562  10 C  py        
+    30      0.168778   6 C  s                45     -0.169043  10 C  s         
+    17      0.154360   2 C  py                8      0.147059   1 C  py        
+    23     -0.129628   5 H  s                21      0.128228   4 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.379483D-01
+ Vector   11  Occ=2.000000D+00  E=-4.379455D-01
               MO Center= -5.6D-01, -3.8D-01,  6.6D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.275589   1 C  pz                9      0.213010   1 C  pz        
+     5      0.275593   1 C  pz                9      0.213014   1 C  pz        
+    19     -0.149848   3 H  s                28      0.148389   6 C  py        
+    12      0.133251   2 C  px               20     -0.133111   3 H  s         
+    21      0.115353   4 H  s                23      0.113289   5 H  s         
+    14      0.111554   2 C  pz               43     -0.110310  10 C  py        
 
- Vector   12  Occ=2.000000D+00  E=-3.807089D-01
+ Vector   12  Occ=2.000000D+00  E=-3.807038D-01
               MO Center= -5.8D-01, -3.4D-01,  2.5D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.246825   1 C  py               13     -0.212303   2 C  py        
-     8      0.203930   1 C  py               43      0.201148  10 C  py        
-    27     -0.184323   6 C  px               21      0.181063   4 H  s         
-    23     -0.181780   5 H  s                22      0.176371   4 H  s         
-    24     -0.177043   5 H  s         
+     4      0.246829   1 C  py               13     -0.212303   2 C  py        
+     8      0.203934   1 C  py               43      0.201144  10 C  py        
+    27     -0.184327   6 C  px               21      0.181065   4 H  s         
+    23     -0.181781   5 H  s                22      0.176373   4 H  s         
+    24     -0.177045   5 H  s                17     -0.144200   2 C  py        
 
- Vector   13  Occ=2.000000D+00  E=-3.607539D-01
+ Vector   13  Occ=2.000000D+00  E=-3.607494D-01
               MO Center= -1.1D-01, -2.7D-01, -2.8D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.249094   9 H  s                 5      0.210513   1 C  pz        
-    19     -0.182996   3 H  s                20     -0.179387   3 H  s         
-     9      0.178029   1 C  pz               14     -0.167877   2 C  pz        
-    18     -0.159405   2 C  pz               38      0.158368   9 H  s         
+    39      0.249086   9 H  s                 5      0.210500   1 C  pz        
+    19     -0.182986   3 H  s                20     -0.179379   3 H  s         
+     9      0.178018   1 C  pz               14     -0.167863   2 C  pz        
+    18     -0.159393   2 C  pz               38      0.158361   9 H  s         
+    44     -0.147992  10 C  pz               13     -0.135829   2 C  py        
 
- Vector   14  Occ=2.000000D+00  E=-3.593272D-01
+ Vector   14  Occ=2.000000D+00  E=-3.593253D-01
               MO Center=  6.5D-01,  3.3D-01,  9.7D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.252946  10 C  px               28      0.233312   6 C  py        
-    46     -0.195981  10 C  px               34     -0.183532   7 H  s         
-    49      0.183216  11 H  s                35     -0.182199   7 H  s         
-    50      0.178720  11 H  s                32      0.173293   6 C  py        
+    42     -0.252937  10 C  px               28      0.233337   6 C  py        
+    46     -0.195976  10 C  px               34     -0.183533   7 H  s         
+    49      0.183215  11 H  s                35     -0.182208   7 H  s         
+    50      0.178714  11 H  s                32      0.173308   6 C  py        
+    51     -0.144850  12 H  s                29     -0.141582   6 C  pz        
 
- Vector   15  Occ=2.000000D+00  E=-3.482075D-01
+ Vector   15  Occ=2.000000D+00  E=-3.482063D-01
               MO Center=  2.9D-01,  8.7D-02,  1.2D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.217184   1 C  px               42      0.192061  10 C  px        
-    12     -0.191004   2 C  px                7      0.173970   1 C  px        
-    52      0.170738  12 H  s                37      0.169859   8 H  s         
-    46      0.160825  10 C  px               27      0.159510   6 C  px        
-     6      0.154717   1 C  s         
+     3      0.217182   1 C  px               42      0.192063  10 C  px        
+    12     -0.191001   2 C  px                7      0.173968   1 C  px        
+    52      0.170734  12 H  s                37      0.169852   8 H  s         
+    46      0.160825  10 C  px               27      0.159501   6 C  px        
+     6      0.154711   1 C  s                51      0.149785  12 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-1.467569D-01
+ Vector   16  Occ=2.000000D+00  E=-1.467522D-01
               MO Center=  6.8D-01,  2.5D-01, -1.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     48      0.469012  10 C  pz               33     -0.412152   6 C  pz        
-    44      0.337283  10 C  pz               29     -0.275512   6 C  pz        
-    32     -0.240419   6 C  py               28     -0.205906   6 C  py        
+    44      0.337281  10 C  pz               29     -0.275510   6 C  pz        
+    32     -0.240425   6 C  py               28     -0.205909   6 C  py        
+    30      0.100977   6 C  s                45     -0.100490  10 C  s         
+    42      0.077995  10 C  px               46      0.076652  10 C  px        
 
- Vector   17  Occ=0.000000D+00  E=-6.384762D-02
+ Vector   17  Occ=0.000000D+00  E=-6.383953D-02
               MO Center=  5.0D-01, -8.4D-02, -9.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.905829   9 H  s                38      0.283689   9 H  s         
-    18      0.265473   2 C  pz               48      0.256679  10 C  pz        
-    33      0.244070   6 C  pz               30     -0.226921   6 C  s         
-    45     -0.226271  10 C  s                29      0.193744   6 C  pz        
-    44      0.186280  10 C  pz               15     -0.182281   2 C  s         
+    39      0.905825   9 H  s                38      0.283684   9 H  s         
+    18      0.265447   2 C  pz               48      0.256699  10 C  pz        
+    33      0.244087   6 C  pz               30     -0.226937   6 C  s         
+    45     -0.226282  10 C  s                29      0.193753   6 C  pz        
+    44      0.186290  10 C  pz               15     -0.182281   2 C  s         
 
- Vector   18  Occ=0.000000D+00  E= 2.984784D-02
+ Vector   18  Occ=0.000000D+00  E= 2.985251D-02
               MO Center=  2.4D-01, -1.1D-02, -1.9D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.743321   2 C  pz               20      0.407053   3 H  s         
-    48     -0.391917  10 C  pz               14      0.385100   2 C  pz        
-    33     -0.350110   6 C  pz               39      0.351368   9 H  s         
-    30      0.314256   6 C  s                45      0.315425  10 C  s         
-    15     -0.284440   2 C  s                32     -0.213829   6 C  py        
+    18      0.743337   2 C  pz               20      0.407075   3 H  s         
+    48     -0.391910  10 C  pz               14      0.385104   2 C  pz        
+    33     -0.350091   6 C  pz               39      0.351424   9 H  s         
+    30      0.314250   6 C  s                45      0.315415  10 C  s         
+    15     -0.284479   2 C  s                32     -0.213820   6 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.341711D-01
+ Vector   19  Occ=0.000000D+00  E= 1.341738D-01
               MO Center= -4.9D-01, -2.9D-01,  2.6D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.665230   1 C  s                22     -0.916681   4 H  s         
-    24     -0.920561   5 H  s                37     -0.649067   8 H  s         
-    52     -0.647881  12 H  s                20     -0.618530   3 H  s         
-    30      0.558996   6 C  s                45      0.557453  10 C  s         
-    47      0.461962  10 C  py               31      0.443769   6 C  px        
+     6      1.665248   1 C  s                22     -0.916690   4 H  s         
+    24     -0.920579   5 H  s                37     -0.649052   8 H  s         
+    52     -0.647856  12 H  s                20     -0.618548   3 H  s         
+    30      0.558997   6 C  s                45      0.557443  10 C  s         
+    47      0.461951  10 C  py               31      0.443758   6 C  px        
 
- Vector   20  Occ=0.000000D+00  E= 1.676421D-01
+ Vector   20  Occ=0.000000D+00  E= 1.676438D-01
               MO Center= -1.1D+00, -5.4D-01,  5.1D-01, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.232496   4 H  s                24     -1.226118   5 H  s         
-     8     -0.959209   1 C  py                7      0.541863   1 C  px        
-    35     -0.492373   7 H  s                50      0.488722  11 H  s         
-    32     -0.377615   6 C  py               46      0.345025  10 C  px        
-    52     -0.305792  12 H  s                37      0.300109   8 H  s         
+    22      1.232475   4 H  s                24     -1.226146   5 H  s         
+     8     -0.959261   1 C  py                7      0.541787   1 C  px        
+    35     -0.492462   7 H  s                50      0.488637  11 H  s         
+    32     -0.377664   6 C  py               46      0.344937  10 C  px        
+    52     -0.305670  12 H  s                37      0.300195   8 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.691558D-01
+ Vector   21  Occ=0.000000D+00  E= 1.691608D-01
               MO Center=  4.5D-01,  2.0D-01,  1.2D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.830706   8 H  s                52      0.829071  12 H  s         
-    35     -0.768948   7 H  s                50     -0.765911  11 H  s         
-     7     -0.716971   1 C  px               46     -0.666701  10 C  px        
-    15      0.551746   2 C  s                32     -0.451504   6 C  py        
-     8     -0.415436   1 C  py               31     -0.394985   6 C  px        
+    37      0.830751   8 H  s                52      0.829178  12 H  s         
+    35     -0.768856   7 H  s                50     -0.765927  11 H  s         
+     7     -0.717017   1 C  px               46     -0.666769  10 C  px        
+    15      0.551705   2 C  s                32     -0.451477   6 C  py        
+     8     -0.415308   1 C  py               31     -0.395035   6 C  px        
 
- Vector   22  Occ=0.000000D+00  E= 1.866226D-01
+ Vector   22  Occ=0.000000D+00  E= 1.866243D-01
               MO Center= -3.7D-01, -3.7D-01, -2.3D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.751399   1 C  s                20     -1.283827   3 H  s         
-    30     -0.776039   6 C  s                45     -0.772886  10 C  s         
-    15     -0.716839   2 C  s                50      0.719239  11 H  s         
-    35      0.713053   7 H  s                 9     -0.553334   1 C  pz        
-    37      0.531712   8 H  s                52      0.524803  12 H  s         
+     6      1.751404   1 C  s                20     -1.283792   3 H  s         
+    30     -0.776090   6 C  s                45     -0.772881  10 C  s         
+    15     -0.716893   2 C  s                50      0.719270  11 H  s         
+    35      0.713127   7 H  s                 9     -0.553328   1 C  pz        
+    37      0.531703   8 H  s                52      0.524764  12 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.069282D-01
+ Vector   23  Occ=0.000000D+00  E= 2.069317D-01
               MO Center= -8.8D-01, -6.2D-01, -7.3D-03, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.293110   3 H  s                 9      1.210700   1 C  pz        
-    22     -0.905318   4 H  s                24     -0.905454   5 H  s         
-    30     -0.841593   6 C  s                45     -0.788023  10 C  s         
-    15      0.633919   2 C  s                35      0.439046   7 H  s         
-    37      0.426059   8 H  s                50      0.409063  11 H  s         
+    20      1.293150   3 H  s                 9      1.210712   1 C  pz        
+    22     -0.905302   4 H  s                24     -0.905440   5 H  s         
+    30     -0.841738   6 C  s                45     -0.787886  10 C  s         
+    15      0.633896   2 C  s                35      0.439138   7 H  s         
+    37      0.426128   8 H  s                50      0.408984  11 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.127548D-01
+ Vector   24  Occ=0.000000D+00  E= 2.127583D-01
               MO Center=  9.6D-01,  5.4D-01,  2.0D-01, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -1.681797  10 C  s                30      1.656747   6 C  s         
-    52      0.999389  12 H  s                37     -0.985151   8 H  s         
-    50      0.950731  11 H  s                35     -0.938493   7 H  s         
-    17      0.447329   2 C  py               47     -0.301345  10 C  py        
-    33      0.273111   6 C  pz               16     -0.247273   2 C  px        
+    45     -1.681901  10 C  s                30      1.656674   6 C  s         
+    52      0.999443  12 H  s                37     -0.985100   8 H  s         
+    50      0.950799  11 H  s                35     -0.938455   7 H  s         
+    17      0.447336   2 C  py               47     -0.301363  10 C  py        
+    33      0.273107   6 C  pz               16     -0.247249   2 C  px        
 
- Vector   25  Occ=0.000000D+00  E= 2.550075D-01
+ Vector   25  Occ=0.000000D+00  E= 2.550114D-01
               MO Center=  4.2D-01,  2.2D-01,  2.9D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.077256   7 H  s                50     -1.054830  11 H  s         
-    37     -0.923275   8 H  s                52      0.916375  12 H  s         
-    46     -0.899940  10 C  px               32      0.809004   6 C  py        
-    22      0.713159   4 H  s                24     -0.707204   5 H  s         
-     8     -0.614882   1 C  py               33     -0.455750   6 C  pz        
+    35      1.077296   7 H  s                50     -1.054791  11 H  s         
+    37     -0.923329   8 H  s                52      0.916389  12 H  s         
+    46     -0.899913  10 C  px               32      0.809025   6 C  py        
+    22      0.713160   4 H  s                24     -0.707173   5 H  s         
+     8     -0.614929   1 C  py               33     -0.455773   6 C  pz        
 
- Vector   26  Occ=0.000000D+00  E= 2.601168D-01
+ Vector   26  Occ=0.000000D+00  E= 2.601225D-01
               MO Center= -4.1D-01, -2.4D-01,  2.1D-01, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.828498   2 C  s                 6     -1.278067   1 C  s         
-     7     -1.116536   1 C  px               30     -0.778787   6 C  s         
-    45     -0.776925  10 C  s                31      0.760917   6 C  px        
-    16     -0.729941   2 C  px                8     -0.663373   1 C  py        
-    50      0.630799  11 H  s                46      0.606846  10 C  px        
+    15      2.828562   2 C  s                 6     -1.278074   1 C  s         
+     7     -1.116579   1 C  px               30     -0.778826   6 C  s         
+    45     -0.776947  10 C  s                31      0.760912   6 C  px        
+    16     -0.729907   2 C  px                8     -0.663331   1 C  py        
+    50      0.630891  11 H  s                46      0.606907  10 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.761590D-01
+ Vector   27  Occ=0.000000D+00  E= 3.761621D-01
               MO Center=  5.2D-01,  2.0D-01,  4.7D-03, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.470621   2 C  s                16      2.306192   2 C  px        
-    30     -1.635057   6 C  s                45     -1.633899  10 C  s         
-    47      1.524705  10 C  py               32     -1.497654   6 C  py        
-    17      1.197126   2 C  py                7      0.972250   1 C  px        
-     6      0.908858   1 C  s                46     -0.900413  10 C  px        
+    15      2.470504   2 C  s                16      2.306256   2 C  px        
+    30     -1.635062   6 C  s                45     -1.633852  10 C  s         
+    47      1.524663  10 C  py               32     -1.497635   6 C  py        
+    17      1.197101   2 C  py                7      0.972288   1 C  px        
+     6      0.908917   1 C  s                46     -0.900429  10 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 4.275432D-01
+ Vector   28  Occ=0.000000D+00  E= 4.275464D-01
               MO Center=  5.4D-01,  2.1D-01, -1.7D-02, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.695320   2 C  py               31     -2.042516   6 C  px        
-    47      1.897280  10 C  py               30      1.854673   6 C  s         
-    45     -1.858776  10 C  s                16     -1.516605   2 C  px        
-    18     -0.814796   2 C  pz               37      0.813792   8 H  s         
-    52     -0.813965  12 H  s                 8     -0.777877   1 C  py        
+    17      2.695322   2 C  py               31     -2.042474   6 C  px        
+    47      1.897320  10 C  py               30      1.854559   6 C  s         
+    45     -1.858775  10 C  s                16     -1.516526   2 C  px        
+    18     -0.814789   2 C  pz               37      0.813820   8 H  s         
+    52     -0.813992  12 H  s                 8     -0.777877   1 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.471769D-01
+ Vector   29  Occ=0.000000D+00  E= 6.471801D-01
               MO Center= -4.1D-01, -3.0D-01,  8.1D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.584527   1 C  py                4     -0.428608   1 C  py        
-    27     -0.416870   6 C  px               21     -0.383904   4 H  s         
-    23      0.385293   5 H  s                43      0.349888  10 C  py        
-     7     -0.330548   1 C  px               31      0.331431   6 C  px        
-    42      0.248813  10 C  px               46     -0.247636  10 C  px        
+     8      0.584540   1 C  py                4     -0.428611   1 C  py        
+    27     -0.416873   6 C  px               21     -0.383903   4 H  s         
+    23      0.385293   5 H  s                43      0.349890  10 C  py        
+     7     -0.330546   1 C  px               31      0.331466   6 C  px        
+    42      0.248809  10 C  px               46     -0.247655  10 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.719067D-01
+              MO Center= -4.6D-01, -3.7D-01, -5.1D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.810432   1 C  px                9     -0.614924   1 C  pz        
+     3     -0.593230   1 C  px               32     -0.560868   6 C  py        
+    46     -0.543660  10 C  px               16      0.374713   2 C  px        
+    39      0.370019   9 H  s                28      0.359764   6 C  py        
+     5      0.349256   1 C  pz               42      0.343502  10 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.083283D-01
+              MO Center= -7.1D-01, -4.1D-01,  2.7D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.733865   1 C  pz                7      0.719056   1 C  px        
+     8      0.627096   1 C  py                3     -0.442835   1 C  px        
+    19      0.443185   3 H  s                14     -0.421784   2 C  pz        
+    15     -0.407446   2 C  s                 5     -0.398974   1 C  pz        
+     4     -0.370039   1 C  py               16      0.330780   2 C  px        
+
+ Vector   32  Occ=0.000000D+00  E= 7.458403D-01
+              MO Center=  3.7D-01,  5.3D-03, -3.6D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.036819   9 H  s                18      0.699068   2 C  pz        
+    16     -0.599231   2 C  px               31      0.568110   6 C  px        
+    47      0.570431  10 C  py                7     -0.538298   1 C  px        
+    14     -0.525679   2 C  pz               38     -0.527078   9 H  s         
+    43     -0.415888  10 C  py               15      0.373261   2 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.792758D-01
+              MO Center=  1.8D-01,  3.7D-02,  7.9D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.974232   1 C  pz               39     -0.551664   9 H  s         
+    18     -0.458692   2 C  pz               38      0.405833   9 H  s         
+    44      0.395604  10 C  pz                5     -0.383668   1 C  pz        
+    19      0.368755   3 H  s                28      0.331367   6 C  py        
+    36      0.313484   8 H  s                51      0.312897  12 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 7.897054D-01
+              MO Center=  6.5D-01,  2.2D-01, -1.6D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.728405  10 C  pz               48     -0.699492  10 C  pz        
+    29     -0.573046   6 C  pz               33      0.553585   6 C  pz        
+    32      0.453639   6 C  py               28     -0.443637   6 C  py        
+    17     -0.389163   2 C  py                8      0.320920   1 C  py        
+    45      0.242399  10 C  s                30     -0.240207   6 C  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.034265D-01
+              MO Center=  6.9D-01,  2.6D-01, -1.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.921630   6 C  pz               18     -0.836524   2 C  pz        
+    48      0.794552  10 C  pz               29     -0.618174   6 C  pz        
+    44     -0.536604  10 C  pz               47      0.492590  10 C  py        
+    17     -0.466321   2 C  py               15      0.436970   2 C  s         
+    14      0.378248   2 C  pz               16     -0.374839   2 C  px        
+
+ Vector   36  Occ=0.000000D+00  E= 8.597546D-01
+              MO Center=  6.3D-01,  3.3D-01,  2.4D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.909343   2 C  py               47      0.888367  10 C  py        
+    31     -0.720047   6 C  px               13     -0.555584   2 C  py        
+    16     -0.533173   2 C  px               34      0.494793   7 H  s         
+    49     -0.494730  11 H  s                33     -0.450154   6 C  pz        
+    36      0.368022   8 H  s                43     -0.369365  10 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.628770D-01
+              MO Center= -9.8D-02, -1.1D-01,  8.8D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.186059   2 C  px                7      0.811830   1 C  px        
+    12     -0.670030   2 C  px               47      0.650926  10 C  py        
+    18     -0.644609   2 C  pz               31      0.571455   6 C  px        
+     8      0.524824   1 C  py               17      0.492298   2 C  py        
+    27     -0.356280   6 C  px               43     -0.345931  10 C  py        
+
+ Vector   38  Occ=0.000000D+00  E= 9.335531D-01
+              MO Center= -5.4D-01, -4.1D-01, -2.6D-03, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.974475   2 C  py                8     -1.696375   1 C  py        
+    30      1.386047   6 C  s                45     -1.351560  10 C  s         
+    16     -1.227039   2 C  px                7      0.960532   1 C  px        
+    24     -0.911603   5 H  s                22      0.878151   4 H  s         
+     4      0.639327   1 C  py               18     -0.630739   2 C  pz        
+
+ Vector   39  Occ=0.000000D+00  E= 9.388090D-01
+              MO Center=  2.0D-01, -5.3D-02, -3.0D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.806723   9 H  s                16     -0.724164   2 C  px        
+    17     -0.715901   2 C  py               38     -0.686567   9 H  s         
+     6     -0.583227   1 C  s                15     -0.580142   2 C  s         
+    32      0.535904   6 C  py               46      0.484626  10 C  px        
+    49      0.478548  11 H  s                34      0.458170   7 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 1.009253D+00
+              MO Center=  1.8D-01, -5.7D-03, -5.5D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.075540  10 C  px               16     -1.014723   2 C  px        
+     9     -0.974969   1 C  pz               37     -0.863708   8 H  s         
+    52     -0.861102  12 H  s                20     -0.846812   3 H  s         
+    32      0.833077   6 C  py                6     -0.735526   1 C  s         
+    35      0.658471   7 H  s                50      0.655618  11 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.053736D+00
+              MO Center= -3.1D-01, -3.2D-01, -1.8D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.052203   3 H  s                46      1.017980  10 C  px        
+    16     -0.901975   2 C  px               32      0.900174   6 C  py        
+    35      0.793824   7 H  s                50      0.791022  11 H  s         
+     6     -0.743242   1 C  s                19     -0.699492   3 H  s         
+    17     -0.612180   2 C  py                9      0.605894   1 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.067918D+00
+              MO Center=  1.4D-01,  5.6D-02,  2.3D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.279642  10 C  px               35     -1.006364   7 H  s         
+    50      1.008385  11 H  s                32     -0.973666   6 C  py        
+    37      0.919607   8 H  s                52     -0.920898  12 H  s         
+    24      0.784758   5 H  s                22     -0.777385   4 H  s         
+     8      0.678318   1 C  py               31     -0.667999   6 C  px        
+
+ Vector   43  Occ=0.000000D+00  E= 1.087390D+00
+              MO Center= -8.7D-01, -5.5D-01,  1.7D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.745110   3 H  s                24     -0.735465   5 H  s         
+    22     -0.720149   4 H  s                18      0.681654   2 C  pz        
+    23      0.622991   5 H  s                21      0.600247   4 H  s         
+    19     -0.512439   3 H  s                17      0.464426   2 C  py        
+    16      0.456290   2 C  px                5     -0.448570   1 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.090323D+00
+              MO Center= -8.5D-01, -4.7D-01,  2.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      0.993338  10 C  px               21     -0.779857   4 H  s         
+    23      0.760132   5 H  s                32     -0.701120   6 C  py        
+    22      0.618309   4 H  s                31     -0.604252   6 C  px        
+    24     -0.594569   5 H  s                37      0.578766   8 H  s         
+    52     -0.581456  12 H  s                42     -0.466267  10 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.140149D+00
+              MO Center=  1.2D+00,  5.6D-01, -5.6D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.306203  10 C  py               17      1.204255   2 C  py        
+    31     -0.928078   6 C  px               37      0.912273   8 H  s         
+    52     -0.909901  12 H  s                32      0.840334   6 C  py        
+    36     -0.728137   8 H  s                51      0.725389  12 H  s         
+    35      0.716161   7 H  s                50     -0.714406  11 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.156253D+00
+              MO Center= -3.6D-01, -2.4D-01,  1.7D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.184819   2 C  px                7      0.893866   1 C  px        
+    17      0.773674   2 C  py               22      0.727118   4 H  s         
+    24      0.729151   5 H  s                47      0.689510  10 C  py        
+    15      0.659303   2 C  s                31      0.600746   6 C  px        
+    35     -0.580344   7 H  s                 9     -0.575330   1 C  pz        
+
+ Vector   47  Occ=0.000000D+00  E= 1.226907D+00
+              MO Center=  1.9D-01,  7.9D-03, -2.4D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.813912   2 C  py               30      1.601233   6 C  s         
+    45     -1.603413  10 C  s                16     -1.578891   2 C  px        
+    31     -1.411049   6 C  px               46      1.325323  10 C  px        
+    18     -0.852040   2 C  pz               47      0.753531  10 C  py        
+    34     -0.693764   7 H  s                49      0.692864  11 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.461132D+00
+              MO Center=  1.7D-01, -2.3D-02, -9.7D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      3.434091   2 C  px                6      1.825610   1 C  s         
+    17      1.683740   2 C  py               46     -1.500919  10 C  px        
+    32     -1.298001   6 C  py               30     -1.100250   6 C  s         
+    45     -1.097143  10 C  s                18     -0.811554   2 C  pz        
+     7      0.738645   1 C  px               33      0.726714   6 C  pz        
+
+ Vector   49  Occ=0.000000D+00  E= 1.495681D+00
+              MO Center=  3.3D-01,  7.9D-02, -5.6D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.710445   6 C  s                45      1.713962  10 C  s         
+     6      1.332830   1 C  s                26     -1.103984   6 C  s         
+    41     -1.105381  10 C  s                 2     -0.729635   1 C  s         
+    18     -0.656933   2 C  pz               11     -0.527319   2 C  s         
+    37     -0.515686   8 H  s                52     -0.516803  12 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.670601D+00
+              MO Center=  7.1D-01,  3.3D-01,  7.7D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.353310   6 C  s                45     -3.342416  10 C  s         
+    17      1.810578   2 C  py               26     -1.383553   6 C  s         
+    41      1.380510  10 C  s                16     -1.023938   2 C  px        
+    31     -0.728625   6 C  px               47      0.695338  10 C  py        
+    18     -0.548014   2 C  pz               35     -0.463283   7 H  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.889532D+00
+              MO Center= -3.9D-01, -3.0D-01,  3.7D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.226765   1 C  s                16      2.734679   2 C  px        
+    30     -2.736461   6 C  s                45     -2.742904  10 C  s         
+    15      2.297524   2 C  s                 2     -1.591271   1 C  s         
+    17      1.442628   2 C  py               32     -0.956506   6 C  py        
+    47      0.867745  10 C  py               41      0.741359  10 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.079559D+00
+              MO Center= -2.1D-01, -2.4D-01, -1.1D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.442121   2 C  s                 6     -3.134919   1 C  s         
+    11     -1.869239   2 C  s                30     -1.826430   6 C  s         
+    45     -1.828582  10 C  s                 2      1.142056   1 C  s         
+     7     -0.633155   1 C  px               47      0.604342  10 C  py        
+    38     -0.516951   9 H  s                32     -0.490616   6 C  py        
 
 
  center of mass
  --------------
- x =   0.08853906 y =  -0.10814183 z =   0.04612891
+ x =   0.08853957 y =  -0.10814268 z =   0.04612342
 
  moments of inertia (a.u.)
  ------------------
-         188.845271594951         -16.052140040442          -3.867787437687
-         -16.052140040442         218.520345249443          40.356400538189
-          -3.867787437687          40.356400538189         356.136667461734
+         188.844859950221         -16.052436721183          -3.867744123383
+         -16.052436721183         218.520128253364          40.356075597011
+          -3.867744123383          40.356075597011         356.136507996969
 
      Multipole analysis of the density
      ---------------------------------
@@ -7384,19 +10920,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.382264     -1.297094     -1.297094      2.211923
-     1   0 1 0     -0.258011      1.823927      1.823927     -3.905865
-     1   0 0 1     -0.132566     -0.646036     -0.646036      1.159507
+     1   1 0 0     -0.382303     -1.297119     -1.297119      2.211936
+     1   0 1 0     -0.257962      1.823962      1.823962     -3.905886
+     1   0 0 1     -0.132551     -0.645959     -0.645959      1.159367
 
-     2   2 0 0    -19.826618    -72.643823    -72.643823    125.461029
-     2   1 1 0      1.121193     -5.103278     -5.103278     11.327749
-     2   1 0 1     -0.503594     -1.130830     -1.130830      1.758066
-     2   0 2 0    -21.201395    -63.164025    -63.164025    105.126656
-     2   0 1 1      0.358979     12.541306     12.541306    -24.723633
-     2   0 0 2    -19.922757    -20.508978    -20.508978     21.095198
+     2   2 0 0    -19.826907    -72.643904    -72.643904    125.460901
+     2   1 1 0      1.121243     -5.103333     -5.103333     11.327909
+     2   1 0 1     -0.503586     -1.130812     -1.130812      1.758038
+     2   0 2 0    -21.201574    -63.163998    -63.163998    105.126421
+     2   0 1 1      0.358953     12.541191     12.541191    -24.723429
+     2   0 0 2    -19.922834    -20.508939    -20.508939     21.095044
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -7417,28 +11014,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.342327  -1.404142   0.284234    0.001516  -0.002332  -0.010875
-   2 C       0.173695  -0.047402   0.088514    0.018662   0.018000   0.027140
-   3 H      -2.847038  -2.219838  -1.502762    0.003717   0.005633   0.011952
-   4 H      -3.836848  -0.130497   0.827616    0.006653  -0.009197  -0.002772
-   5 H      -2.274043  -2.910054   1.654995   -0.003030   0.008021  -0.007881
-   6 C       2.379018  -1.344860   0.504426   -0.052857   0.034480  -0.005087
-   7 H       2.441634  -2.852003   1.854627    0.002646   0.018803   0.006860
-   8 H       4.142761  -0.300328   0.363637    0.001313  -0.000975  -0.001348
-   9 H       0.993370  -0.403049  -2.602813    0.006379  -0.011695  -0.052045
-  10 C       0.248959   2.439229  -0.639057    0.000201  -0.059014   0.022386
-  11 H      -1.251150   3.700787  -0.128949    0.014517  -0.002640   0.013523
-  12 H       2.087173   3.352170  -0.735550    0.000283   0.000917  -0.001854
+   1 C      -2.342327  -1.404143   0.284229    0.001517  -0.002332  -0.010878
+   2 C       0.173683  -0.047409   0.088493    0.018653   0.017995   0.027138
+   3 H      -2.847033  -2.219837  -1.502764    0.003720   0.005634   0.011954
+   4 H      -3.836842  -0.130492   0.827616    0.006653  -0.009196  -0.002771
+   5 H      -2.274037  -2.910051   1.654998   -0.003030   0.008021  -0.007880
+   6 C       2.379023  -1.344858   0.504421   -0.052848   0.034481  -0.005085
+   7 H       2.441626  -2.851988   1.854631    0.002645   0.018804   0.006859
+   8 H       4.142751  -0.300325   0.363636    0.001308  -0.000977  -0.001348
+   9 H       0.993365  -0.403045  -2.602799    0.006379  -0.011694  -0.052043
+  10 C       0.248968   2.439231  -0.639053    0.000208  -0.059007   0.022383
+  11 H      -1.251141   3.700773  -0.128941    0.014519  -0.002643   0.013524
+  12 H       2.087167   3.352159  -0.735548    0.000277   0.000914  -0.001854
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     3
- neb: final energy  -156.17239024138632     
+ neb: final energy  -156.17239142894090     
  neb: running bead                     4
 
                                  NWChem DFT Module
@@ -7448,6 +11045,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -7464,9 +11071,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -7495,7 +11102,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -7507,315 +11114,572 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:     43.5
-   Time prior to 1st pass:     43.5
+   Time after variat. SCF:      9.4
+   Time prior to 1st pass:      9.4
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 216105
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.949D+05 #integrals = 8.908D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1152472
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12226574
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.61            85606916
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2942483734 -2.77D+02  8.79D-05  1.34D-05    44.1
- d= 0,ls=0.0,diis     2   -156.2942511598 -2.79D-06  1.68D-05  2.68D-07    44.4
- d= 0,ls=0.0,diis     3   -156.2942511572  2.59D-09  1.01D-05  3.89D-07    44.7
- d= 0,ls=0.0,diis     4   -156.2942512039 -4.67D-08  3.43D-06  2.33D-08    45.0
- d= 0,ls=0.0,diis     5   -156.2942512071 -3.16D-09  7.90D-07  2.87D-09    45.3
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2942512074 -3.56D-10  2.18D-07  7.49D-11    45.6
- d= 0,ls=0.0,diis     7   -156.2942512074 -1.35D-11  1.08D-07  6.83D-12    45.9
+ d= 0,ls=0.0,diis     1   -156.2942487491 -2.77D+02  8.64D-05  1.29D-05     9.4
+ d= 0,ls=0.0,diis     2   -156.2942514378 -2.69D-06  1.67D-05  2.61D-07     9.5
+ d= 0,ls=0.0,diis     3   -156.2942514327  5.03D-09  1.02D-05  3.97D-07     9.5
+ d= 0,ls=0.0,diis     4   -156.2942514805 -4.78D-08  3.34D-06  2.16D-08     9.5
 
 
-         Total DFT energy =     -156.294251207425
-      One electron energy =     -448.264619596749
-           Coulomb energy =      195.386105579208
-    Exchange-Corr. energy =      -24.592614718252
- Nuclear repulsion energy =      121.176877528367
+         Total DFT energy =     -156.294251480542
+      One electron energy =     -448.264463614876
+           Coulomb energy =      195.385922735842
+    Exchange-Corr. energy =      -24.592610067728
+ Nuclear repulsion energy =      121.176899466219
 
- Numeric. integr. density =       31.999977177711
+ Numeric. integr. density =       31.999977182639
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
+ Vector    1  Occ=2.000000D+00  E=-1.013196D+01
+              MO Center=  1.7D-01,  1.2D+00, -5.1D-01, r^2= 7.6D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.974501  10 C  s                10     -0.150501   2 C  s         
+    41      0.109911  10 C  s                45     -0.090278  10 C  s         
+    15      0.031169   2 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.013006D+01
+              MO Center=  1.4D-01, -7.2D-02,  6.0D-02, r^2= 7.6D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.974378   2 C  s                40      0.150608  10 C  s         
+    11      0.110202   2 C  s                15     -0.095241   2 C  s         
+    30      0.031881   6 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011162D+01
+              MO Center= -1.2D+00, -8.0D-01,  1.7D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.986046   1 C  s                 2      0.112753   1 C  s         
+     6     -0.096019   1 C  s         
+
  Vector    4  Occ=2.000000D+00  E=-1.008393D+01
               MO Center=  1.3D+00, -7.0D-01,  4.7D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985433   6 C  s         
+    25      0.985433   6 C  s                26      0.106858   6 C  s         
+    30     -0.081611   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.250069D-01
+ Vector    5  Occ=2.000000D+00  E=-8.250096D-01
               MO Center=  1.0D-01,  5.3D-02, -6.3D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.363584   2 C  s                45      0.260087  10 C  s         
-     6      0.192880   1 C  s                11      0.169009   2 C  s         
-    10     -0.167138   2 C  s                30      0.155141   6 C  s         
+    15      0.363584   2 C  s                45      0.260094  10 C  s         
+     6      0.192871   1 C  s                11      0.169009   2 C  s         
+    10     -0.167139   2 C  s                30      0.155141   6 C  s         
+    40     -0.116204  10 C  s                41      0.115800  10 C  s         
+    26      0.096944   6 C  s                 2      0.089368   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.996109D-01
+ Vector    6  Occ=2.000000D+00  E=-6.996113D-01
               MO Center= -7.0D-01, -2.4D-01, -1.3D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.540725   1 C  s                45     -0.352946  10 C  s         
-     1     -0.177456   1 C  s                 2      0.167744   1 C  s         
+     6      0.540718   1 C  s                45     -0.352958  10 C  s         
+     1     -0.177455   1 C  s                 2      0.167743   1 C  s         
+    40      0.117628  10 C  s                13     -0.116491   2 C  py        
+    41     -0.112587  10 C  s                23      0.107155   5 H  s         
+    19      0.103954   3 H  s                12     -0.102889   2 C  px        
 
- Vector    7  Occ=2.000000D+00  E=-6.716539D-01
+ Vector    7  Occ=2.000000D+00  E=-6.716567D-01
               MO Center=  6.0D-01, -1.5D-01,  1.8D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.422383   6 C  s                45     -0.332101  10 C  s         
-    26      0.179547   6 C  s                25     -0.172372   6 C  s         
-     6     -0.164613   1 C  s                12      0.152716   2 C  px        
+    30      0.422380   6 C  s                45     -0.332089  10 C  s         
+    26      0.179548   6 C  s                25     -0.172373   6 C  s         
+     6     -0.164632   1 C  s                12      0.152722   2 C  px        
+    13     -0.125303   2 C  py               40      0.109387  10 C  s         
+    41     -0.107234  10 C  s                15      0.104860   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.248219D-01
+ Vector    8  Occ=2.000000D+00  E=-5.248242D-01
               MO Center=  3.0D-01,  2.1D-01,  3.9D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.456235   2 C  s                45     -0.271981  10 C  s         
-    30     -0.251750   6 C  s                43     -0.215714  10 C  py        
-     6     -0.172956   1 C  s         
+    15      0.456232   2 C  s                45     -0.271984  10 C  s         
+    30     -0.251743   6 C  s                43     -0.215719  10 C  py        
+     6     -0.172962   1 C  s                27     -0.133739   6 C  px        
+     3      0.130599   1 C  px               51     -0.120356  12 H  s         
+    10     -0.119081   2 C  s                49     -0.119625  11 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.693343D-01
+ Vector    9  Occ=2.000000D+00  E=-4.693361D-01
               MO Center= -8.2D-02,  2.9D-01, -1.6D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.182722  10 C  px               49     -0.171982  11 H  s         
-    43     -0.153791  10 C  py        
+    42      0.182717  10 C  px               49     -0.171981  11 H  s         
+    43     -0.153796  10 C  py                3     -0.144022   1 C  px        
+    14     -0.134702   2 C  pz               46      0.128453  10 C  px        
+    12      0.124742   2 C  px               50     -0.122688  11 H  s         
+    19      0.116753   3 H  s                 6      0.112383   1 C  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.505776D-01
+ Vector   10  Occ=2.000000D+00  E=-4.505793D-01
               MO Center=  3.8D-01, -1.6D-01,  1.6D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.221385   6 C  px               30      0.188280   6 C  s         
-    42     -0.175939  10 C  px                4      0.169651   1 C  py        
-    12     -0.157483   2 C  px        
+    27      0.221387   6 C  px               30      0.188285   6 C  s         
+    42     -0.175952  10 C  px                4      0.169641   1 C  py        
+    12     -0.157491   2 C  px               51     -0.140751  12 H  s         
+    13      0.138134   2 C  py               23     -0.128430   5 H  s         
+    43     -0.128961  10 C  py               46     -0.126686  10 C  px        
 
- Vector   11  Occ=2.000000D+00  E=-4.306782D-01
+ Vector   11  Occ=2.000000D+00  E=-4.306797D-01
               MO Center= -2.9D-01, -3.6D-01,  9.8D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.195438   6 C  py                5      0.181054   1 C  pz        
-    21      0.169926   4 H  s                 3     -0.150404   1 C  px        
+    28      0.195445   6 C  py                5      0.181039   1 C  pz        
+    21      0.169920   4 H  s                 3     -0.150403   1 C  px        
+    22      0.145247   4 H  s                13      0.142679   2 C  py        
+    44      0.140235  10 C  pz                9      0.135584   1 C  pz        
+    32      0.125381   6 C  py               34     -0.124837   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.938593D-01
+ Vector   12  Occ=2.000000D+00  E=-3.938604D-01
               MO Center= -4.0D-01, -3.5D-01, -8.0D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.272302   1 C  pz                9      0.217186   1 C  pz        
-    19     -0.191816   3 H  s                20     -0.173813   3 H  s         
-    28     -0.159205   6 C  py        
+     5      0.272309   1 C  pz                9      0.217192   1 C  pz        
+    19     -0.191821   3 H  s                20     -0.173818   3 H  s         
+    28     -0.159198   6 C  py               43     -0.133402  10 C  py        
+    49     -0.125687  11 H  s                34      0.122381   7 H  s         
+    35      0.122393   7 H  s                47     -0.121920  10 C  py        
 
- Vector   13  Occ=2.000000D+00  E=-3.724400D-01
+ Vector   13  Occ=2.000000D+00  E=-3.724398D-01
               MO Center= -4.8D-01, -3.2D-01,  2.0D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.277392   1 C  py                8      0.224361   1 C  py        
-    23     -0.213237   5 H  s                24     -0.201229   5 H  s         
-    42      0.182665  10 C  px        
+     4      0.277397   1 C  py                8      0.224365   1 C  py        
+    23     -0.213244   5 H  s                24     -0.201236   5 H  s         
+    42      0.182661  10 C  px               21      0.143988   4 H  s         
+    51      0.143613  12 H  s                52      0.142281  12 H  s         
+    22      0.135680   4 H  s                46      0.133981  10 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.465663D-01
+ Vector   14  Occ=2.000000D+00  E=-3.465687D-01
               MO Center=  2.5D-01, -1.1D-01,  9.3D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.271063   1 C  px               12     -0.262294   2 C  px        
-    27      0.219715   6 C  px                7      0.211011   1 C  px        
-    37      0.189302   8 H  s                16     -0.177231   2 C  px        
-    36      0.163516   8 H  s                52      0.158555  12 H  s         
-    42      0.150534  10 C  px        
+     3      0.271063   1 C  px               12     -0.262298   2 C  px        
+    27      0.219713   6 C  px                7      0.211010   1 C  px        
+    37      0.189296   8 H  s                16     -0.177235   2 C  px        
+    36      0.163513   8 H  s                52      0.158554  12 H  s         
+    42      0.150541  10 C  px               31      0.143076   6 C  px        
 
- Vector   15  Occ=2.000000D+00  E=-3.310394D-01
+ Vector   15  Occ=2.000000D+00  E=-3.310409D-01
               MO Center=  2.3D-01,  1.9D-01, -1.7D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.250037   2 C  py               44      0.229367  10 C  pz        
-    48      0.197804  10 C  pz               39     -0.196730   9 H  s         
-    17      0.183651   2 C  py               29      0.174331   6 C  pz        
+    13      0.250040   2 C  py               44      0.229369  10 C  pz        
+    48      0.197805  10 C  pz               39     -0.196728   9 H  s         
+    17      0.183653   2 C  py               29      0.174330   6 C  pz        
+    35      0.145235   7 H  s                33      0.142912   6 C  pz        
+    43     -0.143191  10 C  py               42      0.141348  10 C  px        
 
- Vector   16  Occ=2.000000D+00  E=-2.098555D-01
+ Vector   16  Occ=2.000000D+00  E=-2.098577D-01
               MO Center=  6.7D-01, -2.4D-01,  1.5D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.317179   6 C  pz               18      0.310120   2 C  pz        
-    29      0.276361   6 C  pz               14      0.271231   2 C  pz        
-    32      0.232111   6 C  py               39      0.233041   9 H  s         
-    28      0.211622   6 C  py               48     -0.202661  10 C  pz        
-    44     -0.184792  10 C  pz        
+    33      0.317174   6 C  pz               18      0.310122   2 C  pz        
+    29      0.276357   6 C  pz               14      0.271235   2 C  pz        
+    32      0.232111   6 C  py               39      0.233036   9 H  s         
+    28      0.211623   6 C  py               48     -0.202661  10 C  pz        
+    44     -0.184793  10 C  pz               38      0.119704   9 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 4.200689D-02
-              MO Center=  4.5D-01, -3.7D-01, -4.5D-02, r^2= 2.8D+00
+ Vector   17  Occ=0.000000D+00  E= 4.200816D-02
+              MO Center=  4.5D-01, -3.7D-01, -4.4D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.647991   2 C  pz               39      0.535114   9 H  s         
-    33     -0.499720   6 C  pz               20      0.419367   3 H  s         
-    14      0.355999   2 C  pz               32     -0.320281   6 C  py        
-    29     -0.242850   6 C  pz               17      0.185536   2 C  py        
-    28     -0.168720   6 C  py                9      0.153379   1 C  pz        
+    18      0.648009   2 C  pz               39      0.534963   9 H  s         
+    33     -0.499747   6 C  pz               20      0.419341   3 H  s         
+    14      0.356008   2 C  pz               32     -0.320299   6 C  py        
+    29     -0.242868   6 C  pz               17      0.185547   2 C  py        
+    28     -0.168724   6 C  py                9      0.153369   1 C  pz        
 
- Vector   18  Occ=0.000000D+00  E= 5.263003D-02
+ Vector   18  Occ=0.000000D+00  E= 5.262524D-02
               MO Center=  8.3D-02,  6.4D-01, -9.8D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.030304   9 H  s                45     -0.890858  10 C  s         
-    48      0.627371  10 C  pz               50      0.434059  11 H  s         
-     6     -0.295683   1 C  s                44      0.277494  10 C  pz        
-    22      0.254093   4 H  s                30     -0.241007   6 C  s         
-    46      0.194887  10 C  px               20      0.182479   3 H  s         
+    39      1.030385   9 H  s                45     -0.890856  10 C  s         
+    48      0.627371  10 C  pz               50      0.434040  11 H  s         
+     6     -0.295689   1 C  s                44      0.277496  10 C  pz        
+    22      0.254058   4 H  s                30     -0.240967   6 C  s         
+    46      0.194891  10 C  px               20      0.182541   3 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.350440D-01
+ Vector   19  Occ=0.000000D+00  E= 1.350447D-01
               MO Center=  1.9D-01, -5.3D-02,  1.4D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.310781   1 C  s                52     -1.015824  12 H  s         
-    24     -0.925165   5 H  s                45      0.675649  10 C  s         
-    37     -0.664302   8 H  s                30      0.573131   6 C  s         
-    22     -0.532261   4 H  s                31      0.474783   6 C  px        
-    46      0.464229  10 C  px               35     -0.451330   7 H  s         
+     6      1.310770   1 C  s                52     -1.015859  12 H  s         
+    24     -0.925159   5 H  s                45      0.675689  10 C  s         
+    37     -0.664291   8 H  s                30      0.573126   6 C  s         
+    22     -0.532264   4 H  s                31      0.474773   6 C  px        
+    46      0.464240  10 C  px               35     -0.451319   7 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.682297D-01
+ Vector   20  Occ=0.000000D+00  E= 1.682282D-01
               MO Center= -2.8D-01,  6.3D-01, -6.2D-02, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.081556  11 H  s                22      0.878744   4 H  s         
-    52     -0.858317  12 H  s                46      0.815117  10 C  px        
-     7      0.727485   1 C  px                6     -0.560637   1 C  s         
-    48     -0.473542  10 C  pz               20      0.449831   3 H  s         
-    35      0.443936   7 H  s                37     -0.431028   8 H  s         
+    50      1.081691  11 H  s                22      0.878881   4 H  s         
+    52     -0.858236  12 H  s                46      0.815130  10 C  px        
+     7      0.727476   1 C  px                6     -0.560613   1 C  s         
+    48     -0.473577  10 C  pz               20      0.449779   3 H  s         
+    35      0.443726   7 H  s                37     -0.430874   8 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.726186D-01
+ Vector   21  Occ=0.000000D+00  E= 1.726189D-01
               MO Center= -3.5D-01, -7.5D-01,  5.7D-01, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22     -1.049856   4 H  s                24      0.966839   5 H  s         
-     8      0.956477   1 C  py               35      0.902359   7 H  s         
-    37     -0.671572   8 H  s                32      0.587570   6 C  py        
-     6      0.459749   1 C  s                33     -0.365893   6 C  pz        
-    47      0.327899  10 C  py                4      0.256371   1 C  py        
+    22     -1.049690   4 H  s                24      0.966826   5 H  s         
+     8      0.956454   1 C  py               35      0.902447   7 H  s         
+    37     -0.671644   8 H  s                32      0.587600   6 C  py        
+     6      0.459700   1 C  s                33     -0.365930   6 C  pz        
+    47      0.327816  10 C  py                4      0.256367   1 C  py        
 
- Vector   22  Occ=0.000000D+00  E= 1.844618D-01
+ Vector   22  Occ=0.000000D+00  E= 1.844584D-01
               MO Center= -6.7D-01,  3.3D-01, -1.9D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.678997   1 C  s                45     -1.223001  10 C  s         
-    50      1.222479  11 H  s                20     -0.996217   3 H  s         
-    24     -0.667546   5 H  s                47     -0.616815  10 C  py        
-    52      0.618265  12 H  s                22     -0.527128   4 H  s         
-    48     -0.357583  10 C  pz               30     -0.335130   6 C  s         
+     6      1.678978   1 C  s                45     -1.223080  10 C  s         
+    50      1.222430  11 H  s                20     -0.996184   3 H  s         
+    24     -0.667560   5 H  s                47     -0.616805  10 C  py        
+    52      0.618402  12 H  s                22     -0.527206   4 H  s         
+    48     -0.357571  10 C  pz               30     -0.334955   6 C  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.030147D-01
+ Vector   23  Occ=0.000000D+00  E= 2.030169D-01
               MO Center=  1.3D+00, -1.6D-01,  4.0D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.832402   6 C  s                45     -1.247375  10 C  s         
-    37     -1.209301   8 H  s                35     -1.044850   7 H  s         
-    52      0.756830  12 H  s                 6     -0.597185   1 C  s         
-    50      0.546276  11 H  s                31      0.391243   6 C  px        
-    15      0.384010   2 C  s                16     -0.352128   2 C  px        
+    30      1.832371   6 C  s                45     -1.247347  10 C  s         
+    37     -1.209290   8 H  s                35     -1.044871   7 H  s         
+    52      0.756803  12 H  s                 6     -0.597343   1 C  s         
+    50      0.546179  11 H  s                31      0.391272   6 C  px        
+    15      0.384240   2 C  s                16     -0.352149   2 C  px        
 
- Vector   24  Occ=0.000000D+00  E= 2.106776D-01
+ Vector   24  Occ=0.000000D+00  E= 2.106777D-01
               MO Center= -1.2D+00, -7.5D-01, -2.1D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.503338   3 H  s                 9      1.304988   1 C  pz        
-    22     -0.903805   4 H  s                24     -0.746023   5 H  s         
-    15      0.635920   2 C  s                30     -0.532893   6 C  s         
-    45     -0.497953  10 C  s                18     -0.387619   2 C  pz        
-     5      0.335402   1 C  pz               50      0.315403  11 H  s         
+    20      1.503305   3 H  s                 9      1.304970   1 C  pz        
+    22     -0.903827   4 H  s                24     -0.746023   5 H  s         
+    15      0.635893   2 C  s                30     -0.533240   6 C  s         
+    45     -0.497685  10 C  s                18     -0.387589   2 C  pz        
+     5      0.335396   1 C  pz               50      0.315265  11 H  s         
 
  Vector   25  Occ=0.000000D+00  E= 2.425812D-01
               MO Center=  2.0D-01, -1.9D-01,  3.5D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.969907   5 H  s                35     -0.933167   7 H  s         
-    52     -0.899475  12 H  s                46      0.878036  10 C  px        
-    50      0.866679  11 H  s                37      0.788734   8 H  s         
-    22     -0.691070   4 H  s                 7     -0.683230   1 C  px        
-    32     -0.596484   6 C  py                6     -0.575199   1 C  s         
+    24      0.969932   5 H  s                35     -0.933191   7 H  s         
+    52     -0.899468  12 H  s                46      0.877993  10 C  px        
+    50      0.866567  11 H  s                37      0.788768   8 H  s         
+    22     -0.691039   4 H  s                 7     -0.683271   1 C  px        
+    32     -0.596489   6 C  py                6     -0.575271   1 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.649926D-01
+ Vector   26  Occ=0.000000D+00  E= 2.649916D-01
               MO Center= -3.5D-01, -2.4D-01,  1.4D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.931363   2 C  s                 6     -1.140133   1 C  s         
-     7     -0.983857   1 C  px               45     -0.957853  10 C  s         
-    47      0.896457  10 C  py                8     -0.788051   1 C  py        
-    30     -0.777538   6 C  s                16     -0.743576   2 C  px        
-    35      0.629375   7 H  s                31      0.552223   6 C  px        
+    15      2.931360   2 C  s                 6     -1.140066   1 C  s         
+     7     -0.983823   1 C  px               45     -0.957889  10 C  s         
+    47      0.896506  10 C  py                8     -0.788046   1 C  py        
+    30     -0.777595   6 C  s                16     -0.743539   2 C  px        
+    35      0.629407   7 H  s                31      0.552192   6 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.597213D-01
+ Vector   27  Occ=0.000000D+00  E= 3.597202D-01
               MO Center=  3.2D-01,  2.1D-01, -7.0D-02, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.974774   2 C  py               45     -1.808253  10 C  s         
-    47      1.672629  10 C  py               16      1.523124   2 C  px        
-    32     -1.296240   6 C  py               15      1.239037   2 C  s         
-     7      1.173510   1 C  px                6      1.068393   1 C  s         
-    37      1.020829   8 H  s                35     -1.008751   7 H  s         
+    17      1.974762   2 C  py               45     -1.808166  10 C  s         
+    47      1.672568  10 C  py               16      1.523110   2 C  px        
+    32     -1.296264   6 C  py               15      1.238868   2 C  s         
+     7      1.173543   1 C  px                6      1.068410   1 C  s         
+    37      1.020895   8 H  s                35     -1.008817   7 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.390370D-01
+ Vector   28  Occ=0.000000D+00  E= 4.390386D-01
               MO Center=  9.9D-01, -4.9D-01,  3.4D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.796371   6 C  s                16     -2.479503   2 C  px        
-    31     -2.465104   6 C  px               15     -2.025360   2 C  s         
-    17      1.695207   2 C  py               32      1.096433   6 C  py        
-    18     -1.017845   2 C  pz               46      0.892450  10 C  px        
-     8     -0.859641   1 C  py               33     -0.846427   6 C  pz        
+    30      2.796399   6 C  s                16     -2.479529   2 C  px        
+    31     -2.465129   6 C  px               15     -2.025453   2 C  s         
+    17      1.695149   2 C  py               32      1.096435   6 C  py        
+    18     -1.017866   2 C  pz               46      0.892434  10 C  px        
+     8     -0.859638   1 C  py               33     -0.846480   6 C  pz        
 
- Vector   29  Occ=0.000000D+00  E= 6.437782D-01
+ Vector   29  Occ=0.000000D+00  E= 6.437776D-01
               MO Center= -5.4D-01,  7.2D-02, -1.3D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.617090   1 C  py               46     -0.580582  10 C  px        
-     4     -0.466412   1 C  py               42      0.444326  10 C  px        
-    23      0.389118   5 H  s                 9     -0.378210   1 C  pz        
-    47     -0.344148  10 C  py               15     -0.318559   2 C  s         
-    43      0.305265  10 C  py               51      0.301065  12 H  s         
+     8      0.617055   1 C  py               46     -0.580575  10 C  px        
+     4     -0.466407   1 C  py               42      0.444331  10 C  px        
+    23      0.389112   5 H  s                 9     -0.378199   1 C  pz        
+    47     -0.344174  10 C  py               15     -0.318565   2 C  s         
+    43      0.305275  10 C  py               51      0.301070  12 H  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.821480D-01
+              MO Center= -2.5D-01, -4.0D-01,  3.0D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.874251   1 C  px                3     -0.633802   1 C  px        
+    16      0.541382   2 C  px               46     -0.509956  10 C  px        
+    32     -0.486395   6 C  py               47      0.371874  10 C  py        
+     9     -0.328289   1 C  pz               43     -0.315730  10 C  py        
+     6      0.306549   1 C  s                34     -0.299674   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.184563D-01
+              MO Center= -2.9D-01, -4.4D-01,  3.1D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.644449   1 C  py                9      0.620192   1 C  pz        
+     7      0.573202   1 C  px               16      0.461737   2 C  px        
+    14     -0.385654   2 C  pz                3     -0.379320   1 C  px        
+    19      0.375156   3 H  s                33      0.376516   6 C  pz        
+    48      0.376297  10 C  pz                5     -0.360443   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.293296D-01
+              MO Center=  2.2D-01,  2.5D-01, -1.5D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.862888  10 C  py               16     -0.673669   2 C  px        
+     9      0.536409   1 C  pz               15      0.514377   2 C  s         
+    43     -0.488964  10 C  py               29     -0.469595   6 C  pz        
+     7     -0.465539   1 C  px               44      0.455986  10 C  pz        
+    30      0.407141   6 C  s                33      0.400121   6 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.818871D-01
+              MO Center=  3.1D-01,  3.3D-01, -8.7D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.847687  10 C  pz               47      0.785038  10 C  py        
+    18     -0.745645   2 C  pz               33      0.681549   6 C  pz        
+    44     -0.649174  10 C  pz               29     -0.545656   6 C  pz        
+     8     -0.467843   1 C  py               30      0.441529   6 C  s         
+    16     -0.373810   2 C  px               17      0.329459   2 C  py        
+
+ Vector   34  Occ=0.000000D+00  E= 7.988449D-01
+              MO Center=  1.3D-01,  3.6D-01, -3.9D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.029363   2 C  pz                9     -0.872740   1 C  pz        
+    39      0.769774   9 H  s                16      0.698745   2 C  px        
+    30     -0.642731   6 C  s                38     -0.567091   9 H  s         
+    45      0.547951  10 C  s                32      0.437004   6 C  py        
+    51     -0.421949  12 H  s                 7     -0.404422   1 C  px        
+
+ Vector   35  Occ=0.000000D+00  E= 8.128471D-01
+              MO Center=  5.8D-01,  8.8D-03,  1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.630038   2 C  px               48     -0.620659  10 C  pz        
+    30     -0.593443   6 C  s                47     -0.583409  10 C  py        
+    33      0.523155   6 C  pz               39     -0.520955   9 H  s         
+    17     -0.493743   2 C  py               28     -0.476831   6 C  py        
+    29     -0.476144   6 C  pz               44      0.462457  10 C  pz        
+
+ Vector   36  Occ=0.000000D+00  E= 8.607455D-01
+              MO Center=  3.7D-01, -4.1D-01,  3.2D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.042975   2 C  py               18     -0.902671   2 C  pz        
+    47      0.826701  10 C  py               34      0.583991   7 H  s         
+     7      0.558328   1 C  px               13     -0.528937   2 C  py        
+    14      0.491758   2 C  pz               31     -0.440544   6 C  px        
+    45     -0.439564  10 C  s                39     -0.386113   9 H  s         
+
+ Vector   37  Occ=0.000000D+00  E= 8.676759D-01
+              MO Center=  5.6D-01, -3.4D-01,  3.0D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.905074   2 C  px                7      0.741688   1 C  px        
+    12     -0.683730   2 C  px               36     -0.577304   8 H  s         
+    31      0.573079   6 C  px               17      0.465461   2 C  py        
+    48     -0.414250  10 C  pz               27     -0.389036   6 C  px        
+    33      0.383785   6 C  pz               39     -0.338249   9 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.096525D-01
+              MO Center= -2.9D-01, -2.0D-01, -1.9D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.582191   2 C  py                8     -1.226959   1 C  py        
+    48     -0.714976  10 C  pz               30      0.708013   6 C  s         
+    22      0.673849   4 H  s                16     -0.668941   2 C  px        
+    45     -0.654494  10 C  s                 7      0.642490   1 C  px        
+     9     -0.617956   1 C  pz               39     -0.593058   9 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.794212D-01
+              MO Center=  5.3D-01,  4.3D-01, -3.4D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.267286  10 C  px               16     -1.128913   2 C  px        
+    52     -0.999239  12 H  s                37     -0.770777   8 H  s         
+     6     -0.729498   1 C  s                32      0.670672   6 C  py        
+    39      0.663414   9 H  s                18      0.574451   2 C  pz        
+    31      0.570887   6 C  px               42     -0.559771  10 C  px        
+
+ Vector   40  Occ=0.000000D+00  E= 1.003201D+00
+              MO Center= -6.9D-01, -4.8D-01, -1.9D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     -1.117958   1 C  pz                8      1.067081   1 C  py        
+    24      1.003464   5 H  s                17     -0.820374   2 C  py        
+    20     -0.793190   3 H  s                45      0.773804  10 C  s         
+     7     -0.698889   1 C  px               46      0.653243  10 C  px        
+     5      0.604388   1 C  pz               18      0.577870   2 C  pz        
+
+ Vector   41  Occ=0.000000D+00  E= 1.026204D+00
+              MO Center= -1.0D-01,  5.5D-01,  5.9D-02, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.067259  11 H  s                46      0.953819  10 C  px        
+    32      0.864975   6 C  py               16     -0.854880   2 C  px        
+    49     -0.721143  11 H  s                35      0.639279   7 H  s         
+    18     -0.597211   2 C  pz                6     -0.574660   1 C  s         
+    52     -0.569908  12 H  s                30      0.487520   6 C  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.065215D+00
+              MO Center=  2.7D-01, -2.1D-01,  2.0D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -1.126970   8 H  s                32      1.040985   6 C  py        
+    35      0.987622   7 H  s                46     -0.874073  10 C  px        
+    22      0.867638   4 H  s                31      0.810759   6 C  px        
+    50     -0.764100  11 H  s                52      0.738741  12 H  s         
+     8     -0.680704   1 C  py               20     -0.564694   3 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.079623D+00
+              MO Center= -5.3D-01, -5.2D-01, -9.2D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.054641   3 H  s                22     -0.823333   4 H  s         
+    37     -0.768587   8 H  s                35      0.672673   7 H  s         
+    19     -0.665080   3 H  s                21      0.650093   4 H  s         
+    32      0.576868   6 C  py               33     -0.524337   6 C  pz        
+     9      0.520586   1 C  pz               39     -0.519714   9 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.091921D+00
+              MO Center= -8.0D-01, -7.2D-01,  2.3D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.910322   5 H  s                24     -0.773986   5 H  s         
+    46      0.749135  10 C  px               21     -0.493764   4 H  s         
+    31     -0.494407   6 C  px               32     -0.487935   6 C  py        
+    19     -0.407615   3 H  s                20      0.406082   3 H  s         
+    22      0.387052   4 H  s                51     -0.353908  12 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.138040D+00
+              MO Center= -5.3D-01,  3.3D-01, -6.6D-03, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.264593   2 C  py               47      1.157846  10 C  py        
+    52     -0.848303  12 H  s                50     -0.815441  11 H  s         
+    24      0.771478   5 H  s                49      0.667394  11 H  s         
+    16     -0.589825   2 C  px               30      0.574695   6 C  s         
+    46      0.555213  10 C  px               22      0.523944   4 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.140245D+00
+              MO Center=  5.2D-01, -2.7D-01,  2.1D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.992314   6 C  px               35     -0.987756   7 H  s         
+    24      0.783046   5 H  s                47     -0.742508  10 C  py        
+    37     -0.715404   8 H  s                17     -0.676098   2 C  py        
+    32     -0.670610   6 C  py               51     -0.627676  12 H  s         
+    16      0.605801   2 C  px               33      0.608143   6 C  pz        
+
+ Vector   47  Occ=0.000000D+00  E= 1.219366D+00
+              MO Center=  2.4D-01,  3.4D-01, -2.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      3.080394   2 C  px               30     -1.896752   6 C  s         
+    45      1.166629  10 C  s                31      1.155304   6 C  px        
+    46     -1.149566  10 C  px               17     -1.103866   2 C  py        
+    15      0.867341   2 C  s                 6      0.855866   1 C  s         
+    18      0.815786   2 C  pz               12     -0.662400   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.460696D+00
+              MO Center=  4.0D-01, -4.4D-01,  1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.616051   6 C  s                16     -1.720172   2 C  px        
+    26     -1.232052   6 C  s                11     -0.822100   2 C  s         
+    45      0.818275  10 C  s                37     -0.743699   8 H  s         
+     2     -0.674916   1 C  s                 7     -0.643181   1 C  px        
+    32      0.615796   6 C  py               15      0.556046   2 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.495090D+00
+              MO Center=  7.4D-01, -5.1D-01,  2.2D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.468365   2 C  py               45     -2.426398  10 C  s         
+    32     -1.951265   6 C  py               16      1.763865   2 C  px        
+     6      1.682844   1 C  s                18     -1.561600   2 C  pz        
+    31     -1.422750   6 C  px               30      1.128227   6 C  s         
+    33      1.040270   6 C  pz               35     -0.901231   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.761441D+00
+              MO Center=  1.9D-01,  3.6D-01, -1.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      3.129516  10 C  s                 6      2.361391   1 C  s         
+    41     -1.530827  10 C  s                30     -1.507509   6 C  s         
+    15     -1.339860   2 C  s                 2     -0.975477   1 C  s         
+    16      0.937452   2 C  px               26      0.784997   6 C  s         
+    47     -0.616522  10 C  py               52     -0.613676  12 H  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.829578D+00
+              MO Center=  4.3D-01, -7.2D-02,  1.3D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.657957   2 C  s                30     -3.655173   6 C  s         
+    45     -2.561911  10 C  s                16      1.877151   2 C  px        
+    11     -1.578753   2 C  s                 6      1.165331   1 C  s         
+    26      1.012706   6 C  s                32     -0.905397   6 C  py        
+    31      0.781214   6 C  px               41      0.725710  10 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.041482D+00
+              MO Center= -6.6D-01, -2.9D-01, -8.2D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.684292   1 C  s                15     -2.438758   2 C  s         
+    45     -2.091847  10 C  s                17      1.669394   2 C  py        
+     2     -1.653203   1 C  s                16      1.374192   2 C  px        
+    41      0.977363  10 C  s                11      0.955319   2 C  s         
+     7      0.899644   1 C  px               30      0.879217   6 C  s         
 
 
  center of mass
  --------------
- x =   0.13146535 y =  -0.18539442 z =   0.07024028
+ x =   0.13147191 y =  -0.18539730 z =   0.07023835
 
  moments of inertia (a.u.)
  ------------------
-         198.257944812588         -21.654521114968         -15.117961720329
-         -21.654521114968         231.733570171955          60.844296079491
-         -15.117961720329          60.844296079491         344.384291903158
+         198.257977894628         -21.654417421282         -15.118653124902
+         -21.654417421282         231.734040629716          60.844474677447
+         -15.118653124902          60.844474677447         344.383719131607
 
      Multipole analysis of the density
      ---------------------------------
@@ -7824,182 +11688,18 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.250998     -1.778795     -1.778795      3.306592
-     1   0 1 0      0.142721      3.009307      3.009307     -5.875894
-     1   0 0 1     -0.050157     -0.912266     -0.912266      1.774374
+     1   1 0 0     -0.250954     -1.778857     -1.778857      3.306759
+     1   0 1 0      0.142662      3.009315      3.009315     -5.875968
+     1   0 0 1     -0.050139     -0.912232     -0.912232      1.774325
 
-     2   2 0 0    -19.538478    -71.228752    -71.228752    122.919026
-     2   1 1 0      0.663819     -6.907436     -6.907436     14.478691
-     2   1 0 1     -0.260354     -4.585672     -4.585672      8.910989
-     2   0 2 0    -19.443937    -60.614087    -60.614087    101.784237
-     2   0 1 1     -0.038566     19.010906     19.010906    -38.060377
-     2   0 0 2    -20.881666    -26.302721    -26.302721     31.723777
+     2   2 0 0    -19.538288    -71.228634    -71.228634    122.918981
+     2   1 1 0      0.663758     -6.907412     -6.907412     14.478581
+     2   1 0 1     -0.260371     -4.585849     -4.585849      8.911327
+     2   0 2 0    -19.443854    -60.613938    -60.613938    101.784022
+     2   0 1 1     -0.038532     19.010926     19.010926    -38.060384
+     2   0 0 2    -20.881606    -26.302817    -26.302817     31.724028
 
 
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.284532  -1.505672   0.315607   -0.004527  -0.005216  -0.006160
-   2 C       0.255643  -0.193444   0.140236   -0.012842   0.040703  -0.068543
-   3 H      -2.895148  -2.133986  -1.527291    0.003884   0.003005   0.012074
-   4 H      -3.721487  -0.237085   1.037130    0.006231  -0.006399  -0.003032
-   5 H      -2.202401  -3.135448   1.546103   -0.002553   0.006592  -0.004429
-   6 C       2.388226  -1.322098   0.885952   -0.003837  -0.004217  -0.017339
-   7 H       2.389348  -2.952992   2.091246    0.000539   0.015242   0.006355
-   8 H       4.182277  -0.335234   0.746382   -0.000901  -0.000399  -0.000152
-   9 H       0.383846   0.687727  -2.935477    0.021641  -0.081258  -0.010238
-  10 C       0.318941   2.270033  -0.980704   -0.021914   0.030397   0.076368
-  11 H      -1.084551   3.596125  -0.307531    0.014765   0.000456   0.019821
-  12 H       2.185040   3.142087  -1.042734   -0.000485   0.001094  -0.004724
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
- neb: finished bead                     4
- neb: final energy  -156.29425120742536     
- neb: sum0,sum0_old=   4.1788267983704476E-002   4.2782385720029764E-002                    1 T   1.0000000000000002E-002
-
- neb: Path Energy #                    3
- ----------------------------
- neb:                     1  -156.37324321641793     
- neb:                     2  -156.29449982088363     
- neb:                     3  -156.17239024138632     
- neb:                     4  -156.29425120742536     
- neb:                     5  -156.37324274043999     
-
-
- XYZ FILE for bead_list:bead_list                                         
- ------------------------------------------
-                   12
- energy=  -156.37324321641793     
-C          -1.300280   -0.634751    0.116911
-C           0.005174    0.129343    0.001902
-H          -1.454897   -1.265552   -0.768832
-H          -2.152852    0.043728    0.214701
-H          -1.280033   -1.299489    0.991016
-C           1.245583   -0.732863   -0.136895
-H           1.348056   -1.399920    0.729643
-H           2.149766   -0.122068   -0.215375
-H           1.173544   -1.367715   -1.030273
-C           0.058497    1.462640    0.021371
-H          -0.837380    2.067801    0.121336
-H           0.999949    1.996997   -0.061952
-                   12
- energy=  -156.29449982088363     
-C          -1.269623   -0.688999    0.133953
-C           0.047386    0.053801    0.027091
-H          -1.480784   -1.219955   -0.782322
-H          -2.091389   -0.012948    0.326963
-H          -1.241482   -1.420537    0.933179
-C           1.251376   -0.721954    0.062534
-H           1.319665   -1.454961    0.855082
-H           2.170986   -0.140453   -0.010183
-H           0.850584   -0.789860   -1.203574
-C           0.095262    1.376343   -0.158223
-H          -0.749369    2.012901    0.025680
-H           1.052515    1.884772   -0.226627
-                   12
- energy=  -156.17239024138632     
-C          -1.239506   -0.743040    0.150410
-C           0.091915   -0.025084    0.046839
-H          -1.506587   -1.174687   -0.795227
-H          -2.030371   -0.069056    0.437955
-H          -1.203371   -1.539934    0.875785
-C           1.258922   -0.711669    0.266931
-H           1.292056   -1.509215    0.981426
-H           2.192254   -0.158927    0.192428
-H           0.525668   -0.213284   -1.377349
-C           0.131743    1.290784   -0.338174
-H          -0.662080    1.958371   -0.068237
-H           1.104484    1.773891   -0.389236
-                   12
- energy=  -156.29425120742536     
-C          -1.208922   -0.796767    0.167012
-C           0.135281   -0.102366    0.074210
-H          -1.532045   -1.129256   -0.808207
-H          -1.969325   -0.125460    0.548825
-H          -1.165460   -1.659207    0.818162
-C           1.263794   -0.699624    0.468826
-H           1.264388   -1.562655    1.106639
-H           2.213165   -0.177398    0.394968
-H           0.203122    0.363929   -1.553387
-C           0.168776    1.201249   -0.518966
-H          -0.573920    1.902987   -0.162738
-H           1.156273    1.662720   -0.551791
-                   12
- energy=  -156.37324274043999     
-C          -1.178322   -0.851261    0.183347
-C           0.178548   -0.178682    0.094844
-H          -1.557872   -1.083366   -0.820835
-H          -1.907290   -0.182737    0.660910
-H          -1.127031   -1.779630    0.759779
-C           1.269193   -0.688291    0.670774
-H           1.236190   -1.616100    1.233710
-H           2.234331   -0.196026    0.600062
-H          -0.121406    0.939921   -1.729969
-C           0.205069    1.115551   -0.696073
-H          -0.484929    1.848265   -0.256349
-H           1.208645    1.550506   -0.716648
-
- neb: imax,Gmax=                  114   6.5573335718674505E-002
-      
-     NEB Method
-     algorithm      =         0
-     maxiter        =         5
-     nbeads         =         5
-     nhist          =        10
-     natoms         =        12
-     stepsize       = 0.100E-01
-     trust          = 0.100E+00
-     kbeads         = 0.100E-02
-     Gmax tolerance = 0.450E-03
-     Grms tolerance = 0.300E-03
-     Xmax tolerance = 0.180E-03
-     Xrms tolerance = 0.120E-03
-      
-
-     Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
-     ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb    3    -156.283615    -156.294500    -156.373243    -156.172390  0.65573  0.01136  0.00047  0.01221    676.1
-                                                       ok           
-
- neb: iteration #                    4                    4
- neb: using fixed point
- neb: |<s|s>|,<g|s>=  0.20636224145929088       0.18589641264508075     
- neb: running internal beads
- neb: running bead                     2
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
             General Information
             -------------------
           SCF calculation type: DFT
@@ -8014,9 +11714,9 @@ H           1.208645    1.550506   -0.716648
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -8045,7 +11745,7 @@ H           1.208645    1.550506   -0.716648
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -8057,315 +11757,836 @@ H           1.208645    1.550506   -0.716648
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.284524  -1.505670   0.315601   -0.004525  -0.005214  -0.006161
+   2 C       0.255659  -0.193464   0.140222   -0.012835   0.040694  -0.068541
+   3 H      -2.895153  -2.133985  -1.527295    0.003884   0.003004   0.012074
+   4 H      -3.721486  -0.237084   1.037134    0.006228  -0.006399  -0.003031
+   5 H      -2.202400  -3.135447   1.546098   -0.002553   0.006591  -0.004428
+   6 C       2.388233  -1.322091   0.885971   -0.003834  -0.004216  -0.017334
+   7 H       2.389344  -2.952981   2.091236    0.000538   0.015247   0.006351
+   8 H       4.182264  -0.335239   0.746388   -0.000908  -0.000402  -0.000152
+   9 H       0.383841   0.687719  -2.935478    0.021640  -0.081256  -0.010238
+  10 C       0.318943   2.270028  -0.980714   -0.021907   0.030395   0.076362
+  11 H      -1.084555   3.596140  -0.307506    0.014759   0.000462   0.019823
+  12 H       2.185037   3.142085  -1.042740   -0.000487   0.001094  -0.004724
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ neb: finished bead                     4
+ neb: final energy  -156.29425148054247     
+ neb: sum0a,sum0b,sum0,sum0_old=   4.2755505511203523E-002   4.1777606360406706E-002   4.1777606360406706E-002   4.2755505511203523E-002                    1 T   1.0000000000000002E-002
+ neb: imax,Gmax=                  114   6.5570714376463834E-002
+
+ neb: Path Energy #                    3
+ neb: ----------------------------
+ neb:                     1  -156.37324303475660     
+ neb:                     2  -156.29450400010489     
+ neb:                     3  -156.17239142894090     
+ neb:                     4  -156.29425148054247     
+ neb:                     5  -156.37324255931964     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.156E+03                                            *                               
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                 *                                          *          
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb: -0.156E+03 *                                                                         *
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.300E+01                            0.500E+01
+ neb:                                            Path
+
+ XYZ FILE for bead_list:bead                                              
+ ------------------------------------------
+                   12
+energy=   -156.373243
+C          -1.300280   -0.634751    0.116911
+C           0.005174    0.129343    0.001902
+H          -1.454897   -1.265552   -0.768832
+H          -2.152852    0.043728    0.214701
+H          -1.280033   -1.299489    0.991016
+C           1.245583   -0.732863   -0.136895
+H           1.348056   -1.399920    0.729643
+H           2.149766   -0.122068   -0.215375
+H           1.173544   -1.367715   -1.030273
+C           0.058497    1.462640    0.021371
+H          -0.837380    2.067801    0.121336
+H           0.999949    1.996997   -0.061952
+                   12
+energy=   -156.294504
+C          -1.269619   -0.689001    0.133945
+C           0.047380    0.053813    0.027073
+H          -1.480784   -1.219957   -0.782320
+H          -2.091386   -0.012950    0.326963
+H          -1.241481   -1.420538    0.933183
+C           1.251365   -0.721957    0.062506
+H           1.319668   -1.454959    0.855108
+H           2.170989   -0.140455   -0.010181
+H           0.850581   -0.789853   -1.203565
+C           0.095266    1.376350   -0.158208
+H          -0.749360    2.012891    0.025675
+H           1.052508    1.884766   -0.226626
+                   12
+energy=   -156.172391
+C          -1.239506   -0.743040    0.150407
+C           0.091909   -0.025088    0.046828
+H          -1.506584   -1.174686   -0.795228
+H          -2.030369   -0.069054    0.437956
+H          -1.203368   -1.539932    0.875787
+C           1.258924   -0.711668    0.266928
+H           1.292052   -1.509206    0.981428
+H           2.192248   -0.158925    0.192428
+H           0.525666   -0.213282   -1.377341
+C           0.131748    1.290785   -0.338172
+H          -0.662075    1.958364   -0.068233
+H           1.104481    1.773885   -0.389235
+                   12
+energy=   -156.294251
+C          -1.208918   -0.796766    0.167009
+C           0.135289   -0.102377    0.074202
+H          -1.532048   -1.129256   -0.808209
+H          -1.969325   -0.125459    0.548828
+H          -1.165460   -1.659207    0.818160
+C           1.263798   -0.699620    0.468836
+H           1.264386   -1.562649    1.106634
+H           2.213158   -0.177401    0.394971
+H           0.203120    0.363925   -1.553388
+C           0.168778    1.201247   -0.518971
+H          -0.573922    1.902994   -0.162725
+H           1.156271    1.662719   -0.551794
+                   12
+energy=   -156.373243
+C          -1.178322   -0.851261    0.183347
+C           0.178548   -0.178682    0.094844
+H          -1.557872   -1.083366   -0.820835
+H          -1.907290   -0.182737    0.660910
+H          -1.127031   -1.779630    0.759779
+C           1.269193   -0.688291    0.670774
+H           1.236190   -1.616100    1.233710
+H           2.234331   -0.196026    0.600062
+H          -0.121406    0.939921   -1.729969
+C           0.205069    1.115551   -0.696073
+H          -0.484929    1.848265   -0.256349
+H           1.208645    1.550506   -0.716648
+
+      
+     NEB Method
+     algorithm      =         3 (QN Fixed Point - Damped Verlet)
+     maxiter        =         5
+     nbeads         =         5
+     nhist          =        10
+     natoms         =        12
+     system type    =         0
+     stepsize       = 0.100E-01
+     trust          = 0.100E+00
+     kbeads         = 0.100E-02
+     Gmax tolerance = 0.450E-03
+     Grms tolerance = 0.300E-03
+     Xmax tolerance = 0.180E-03
+     Xrms tolerance = 0.120E-03
+     First Replica  = frozen
+     Last Replica   = frozen
+      
+
+     Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
+     ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
+@neb    3    -156.283616    -156.294504    -156.373243    -156.172391  0.06557  0.01523  0.00062  0.00120      9.9
+                                                                    
+
+ it,converged=                    3 F
+ neb: iteration #                    4
+ neb: using fixed point
+ neb: |<s|s>|,<g|s>=  0.20581610022876301       0.18551443533977455     
+ neb: taking fixed point step, running internal beads
+ neb: running bead                     2
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:     46.6
-   Time prior to 1st pass:     46.6
+   Time after variat. SCF:     10.1
+   Time prior to 1st pass:     10.1
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 216105
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.948D+05 #integrals = 8.850D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1152472
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12226574
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.61            85606916
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2950737861 -2.77D+02  9.91D-05  1.66D-05    47.2
- d= 0,ls=0.0,diis     2   -156.2950772660 -3.48D-06  2.00D-05  3.70D-07    47.5
- d= 0,ls=0.0,diis     3   -156.2950772752 -9.23D-09  1.03D-05  4.30D-07    47.8
- d= 0,ls=0.0,diis     4   -156.2950773265 -5.12D-08  3.67D-06  2.27D-08    48.1
- d= 0,ls=0.0,diis     5   -156.2950773292 -2.75D-09  1.08D-06  5.43D-09    48.4
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2950773299 -6.96D-10  2.55D-07  9.37D-11    48.6
- d= 0,ls=0.0,diis     7   -156.2950773299 -1.71D-11  1.10D-07  6.92D-12    48.9
+ d= 0,ls=0.0,diis     1   -156.2950774774 -2.77D+02  9.87D-05  1.66D-05    10.2
+ d= 0,ls=0.0,diis     2   -156.2950809590 -3.48D-06  1.95D-05  3.57D-07    10.2
+ d= 0,ls=0.0,diis     3   -156.2950809611 -2.02D-09  1.10D-05  4.73D-07    10.2
+ d= 0,ls=0.0,diis     4   -156.2950810171 -5.61D-08  3.85D-06  2.84D-08    10.3
 
 
-         Total DFT energy =     -156.295077329918
-      One electron energy =     -448.264123368432
-           Coulomb energy =      195.386233125174
-    Exchange-Corr. energy =      -24.592978917467
- Nuclear repulsion energy =      121.175791830806
+         Total DFT energy =     -156.295081017149
+      One electron energy =     -448.264519720471
+           Coulomb energy =      195.386329024766
+    Exchange-Corr. energy =      -24.592983143936
+ Nuclear repulsion energy =      121.176092822492
 
- Numeric. integr. density =       31.999977581051
+ Numeric. integr. density =       31.999977592135
 
-     Total iterative time =      2.3s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
+ Vector    1  Occ=2.000000D+00  E=-1.013161D+01
+              MO Center=  1.2D+00, -7.0D-01,  6.0D-02, r^2= 9.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.970373   6 C  s                10     -0.175150   2 C  s         
+    26      0.109493   6 C  s                30     -0.090421   6 C  s         
+    15      0.033550   2 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.012997D+01
+              MO Center=  8.4D-02,  3.0D-02,  2.9D-02, r^2= 9.3D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.970245   2 C  s                25      0.175252   6 C  s         
+    11      0.109709   2 C  s                15     -0.094391   2 C  s         
+    45      0.031823  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011169D+01
+              MO Center= -1.3D+00, -6.9D-01,  1.3D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.986038   1 C  s                 2      0.112747   1 C  s         
+     6     -0.095993   1 C  s         
+
  Vector    4  Occ=2.000000D+00  E=-1.008410D+01
               MO Center=  9.5D-02,  1.4D+00, -1.6D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985432  10 C  s         
+    40      0.985432  10 C  s                41      0.106860  10 C  s         
+    45     -0.081631  10 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.249433D-01
+ Vector    5  Occ=2.000000D+00  E=-8.249483D-01
               MO Center=  1.9D-01, -9.5D-02, -1.8D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.363329   2 C  s                30      0.260165   6 C  s         
-     6      0.192940   1 C  s                11      0.168984   2 C  s         
-    10     -0.167099   2 C  s                45      0.155474  10 C  s         
+    15      0.363332   2 C  s                30      0.260163   6 C  s         
+     6      0.192928   1 C  s                11      0.168986   2 C  s         
+    10     -0.167100   2 C  s                45      0.155480  10 C  s         
+    25     -0.116072   6 C  s                26      0.115602   6 C  s         
+    41      0.097099  10 C  s                 2      0.089423   1 C  s         
 
  Vector    6  Occ=2.000000D+00  E=-6.995625D-01
               MO Center= -5.0D-01, -5.9D-01,  9.1D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.540811   1 C  s                30     -0.353076   6 C  s         
-     1     -0.177431   1 C  s                 2      0.167705   1 C  s         
-    12     -0.159596   2 C  px        
+     6      0.540812   1 C  s                30     -0.353072   6 C  s         
+     1     -0.177432   1 C  s                 2      0.167706   1 C  s         
+    12     -0.159596   2 C  px               25      0.117620   6 C  s         
+    26     -0.112521   6 C  s                21      0.107173   4 H  s         
+    19      0.103902   3 H  s                23      0.100776   5 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.717403D-01
+ Vector    7  Occ=2.000000D+00  E=-6.717457D-01
               MO Center=  2.3D-01,  4.9D-01, -1.0D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.422454  10 C  s                30     -0.332477   6 C  s         
-    13      0.208991   2 C  py               41      0.179510  10 C  s         
-    40     -0.172334  10 C  s                 6     -0.164506   1 C  s         
+    45      0.422444  10 C  s                30     -0.332487   6 C  s         
+    13      0.209000   2 C  py               41      0.179509  10 C  s         
+    40     -0.172333  10 C  s                 6     -0.164503   1 C  s         
+    25      0.109505   6 C  s                26     -0.107307   6 C  s         
+    15      0.104483   2 C  s                49      0.104616  11 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.246764D-01
+ Vector    8  Occ=2.000000D+00  E=-5.246773D-01
               MO Center=  3.9D-01,  4.4D-02,  8.8D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.456462   2 C  s                30     -0.271607   6 C  s         
-    45     -0.251805  10 C  s                27     -0.189710   6 C  px        
-     6     -0.173262   1 C  s                43     -0.161080  10 C  py        
+    15      0.456457   2 C  s                30     -0.271617   6 C  s         
+    45     -0.251798  10 C  s                27     -0.189710   6 C  px        
+     6     -0.173265   1 C  s                43     -0.161081  10 C  py        
+     3      0.141586   1 C  px               36     -0.120256   8 H  s         
+    10     -0.119162   2 C  s                34     -0.119313   7 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.692573D-01
+ Vector    9  Occ=2.000000D+00  E=-4.692588D-01
               MO Center=  3.0D-01, -3.9D-01,  4.1D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.207010   6 C  pz               34      0.171978   7 H  s         
-    28     -0.161994   6 C  py               12     -0.158888   2 C  px        
-    33      0.156561   6 C  pz        
+    29      0.207017   6 C  pz               34      0.171968   7 H  s         
+    28     -0.161961   6 C  py               12     -0.158890   2 C  px        
+    33      0.156567   6 C  pz               42     -0.148851  10 C  px        
+     3      0.126994   1 C  px               16     -0.123576   2 C  px        
+    35      0.122710   7 H  s                 4      0.119094   1 C  py        
 
- Vector   10  Occ=2.000000D+00  E=-4.505053D-01
+ Vector   10  Occ=2.000000D+00  E=-4.505068D-01
               MO Center=  1.1D-01,  3.1D-01,  1.9D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.240233  10 C  py               13      0.224277   2 C  py        
-    27      0.203856   6 C  px               45     -0.188180  10 C  s         
-    17      0.167006   2 C  py                4      0.155448   1 C  py        
+    43     -0.240254  10 C  py               13      0.224296   2 C  py        
+    27      0.203855   6 C  px               45     -0.188191  10 C  s         
+    17      0.167024   2 C  py                4      0.155397   1 C  py        
+    36      0.140922   8 H  s                31      0.132696   6 C  px        
+     3     -0.130742   1 C  px               21      0.128620   4 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.307235D-01
+ Vector   11  Occ=2.000000D+00  E=-4.307268D-01
               MO Center= -4.0D-01, -1.6D-01,  3.5D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.244465   1 C  pz                9      0.181197   1 C  pz        
-    42      0.180479  10 C  px               23      0.168816   5 H  s         
+     5      0.244438   1 C  pz                9      0.181176   1 C  pz        
+    42      0.180504  10 C  px               23      0.168815   5 H  s         
+    12      0.143689   2 C  px               24      0.144241   5 H  s         
+    49     -0.126109  11 H  s                14      0.121521   2 C  pz        
+    39     -0.120525   9 H  s                46      0.118785  10 C  px        
 
- Vector   12  Occ=2.000000D+00  E=-3.939993D-01
+ Vector   12  Occ=2.000000D+00  E=-3.940033D-01
               MO Center= -4.1D-01, -3.4D-01, -8.4D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.247066   1 C  pz                9      0.196620   1 C  pz        
-    19     -0.192564   3 H  s                29     -0.186977   6 C  pz        
-    20     -0.174553   3 H  s                33     -0.167440   6 C  pz        
+     5      0.247089   1 C  pz                9      0.196638   1 C  pz        
+    19     -0.192579   3 H  s                29     -0.186972   6 C  pz        
+    20     -0.174565   3 H  s                33     -0.167436   6 C  pz        
+    43      0.147460  10 C  py                4      0.127274   1 C  py        
+    34     -0.125645   7 H  s                42     -0.123580  10 C  px        
 
- Vector   13  Occ=2.000000D+00  E=-3.723737D-01
+ Vector   13  Occ=2.000000D+00  E=-3.723706D-01
               MO Center= -5.0D-01, -2.9D-01,  1.9D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.229033   1 C  py               21      0.212460   4 H  s         
-     3     -0.201934   1 C  px               22      0.200451   4 H  s         
-    27     -0.199074   6 C  px                8      0.185565   1 C  py        
-     7     -0.164921   1 C  px        
+     4      0.229052   1 C  py               21      0.212452   4 H  s         
+     3     -0.201905   1 C  px               22      0.200443   4 H  s         
+    27     -0.199047   6 C  px                8      0.185582   1 C  py        
+     7     -0.164899   1 C  px               23     -0.145806   5 H  s         
+    36     -0.142723   8 H  s                42      0.142624  10 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.466610D-01
+ Vector   14  Occ=2.000000D+00  E=-3.466630D-01
               MO Center=  1.0D-01,  1.5D-01,  1.4D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.216418   1 C  px               12     -0.196594   2 C  px        
-    52      0.188432  12 H  s                42      0.181732  10 C  px        
-     4      0.174585   1 C  py               13     -0.175061   2 C  py        
-     7      0.165028   1 C  px               51      0.162759  12 H  s         
-    37      0.159862   8 H  s         
+     3      0.216431   1 C  px               12     -0.196587   2 C  px        
+    52      0.188406  12 H  s                42      0.181698  10 C  px        
+     4      0.174558   1 C  py               13     -0.175064   2 C  py        
+     7      0.165037   1 C  px               51      0.162735  12 H  s         
+    37      0.159889   8 H  s                46      0.148818  10 C  px        
 
- Vector   15  Occ=2.000000D+00  E=-3.307874D-01
+ Vector   15  Occ=2.000000D+00  E=-3.307866D-01
               MO Center=  4.0D-01, -9.8D-02, -8.5D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.272716   6 C  py               32      0.211335   6 C  py        
-    39     -0.196325   9 H  s                12      0.170311   2 C  px        
-    14      0.151084   2 C  pz        
+    28      0.272716   6 C  py               32      0.211338   6 C  py        
+    39     -0.196308   9 H  s                12      0.170338   2 C  px        
+    14      0.151075   2 C  pz               50      0.145801  11 H  s         
+    35     -0.136607   7 H  s                42     -0.134173  10 C  px        
+    49      0.131606  11 H  s                18      0.129335   2 C  pz        
 
- Vector   16  Occ=2.000000D+00  E=-2.103123D-01
+ Vector   16  Occ=2.000000D+00  E=-2.103197D-01
               MO Center=  2.5D-01,  5.1D-01, -2.1D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.389058  10 C  pz               44      0.345146  10 C  pz        
-    18      0.293759   2 C  pz               14      0.250748   2 C  pz        
-    39      0.231754   9 H  s                33     -0.170304   6 C  pz        
+    48      0.389045  10 C  pz               44      0.345141  10 C  pz        
+    18      0.293764   2 C  pz               14      0.250759   2 C  pz        
+    39      0.231739   9 H  s                33     -0.170303   6 C  pz        
+    29     -0.148358   6 C  pz               32     -0.125772   6 C  py        
+    38      0.119520   9 H  s                28     -0.116943   6 C  py        
 
- Vector   17  Occ=0.000000D+00  E= 4.200230D-02
+ Vector   17  Occ=0.000000D+00  E= 4.200870D-02
               MO Center=  2.5D-02,  3.8D-01, -2.5D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.667626   2 C  pz               48     -0.596685  10 C  pz        
-    39      0.505804   9 H  s                20      0.416682   3 H  s         
-    14      0.379932   2 C  pz               44     -0.296912  10 C  pz        
-    35     -0.163549   7 H  s                45      0.159869  10 C  s         
+    18      0.667702   2 C  pz               48     -0.596781  10 C  pz        
+    39      0.505290   9 H  s                20      0.416598   3 H  s         
+    14      0.379965   2 C  pz               44     -0.296961  10 C  pz        
+    35     -0.163768   7 H  s                45      0.159946  10 C  s         
+     9      0.142910   1 C  pz               24     -0.142184   5 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 5.375853D-02
+ Vector   18  Occ=0.000000D+00  E= 5.375947D-02
               MO Center=  8.7D-01, -7.7D-01, -5.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.048226   9 H  s                30     -0.897696   6 C  s         
-    33      0.534597   6 C  pz               35      0.435484   7 H  s         
-    32      0.392829   6 C  py                6     -0.304162   1 C  s         
-    24      0.251614   5 H  s                45     -0.239437  10 C  s         
-    29      0.237675   6 C  pz               20      0.198303   3 H  s         
+    39      1.048503   9 H  s                30     -0.897752   6 C  s         
+    33      0.534583   6 C  pz               35      0.435472   7 H  s         
+    32      0.392844   6 C  py                6     -0.304251   1 C  s         
+    24      0.251548   5 H  s                45     -0.239345  10 C  s         
+    29      0.237654   6 C  pz               20      0.198555   3 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.351014D-01
+ Vector   19  Occ=0.000000D+00  E= 1.351021D-01
               MO Center=  9.8D-02,  1.0D-01,  9.7D-02, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.310896   1 C  s                37     -1.015081   8 H  s         
-    22     -0.923774   4 H  s                30      0.667519   6 C  s         
-    52     -0.666111  12 H  s                45      0.573952  10 C  s         
-    31      0.564368   6 C  px               24     -0.534637   5 H  s         
-    47      0.518554  10 C  py               50     -0.451523  11 H  s         
+     6      1.310855   1 C  s                37     -1.015149   8 H  s         
+    22     -0.923778   4 H  s                30      0.667489   6 C  s         
+    52     -0.666123  12 H  s                45      0.573933  10 C  s         
+    31      0.564395   6 C  px               24     -0.534591   5 H  s         
+    47      0.518548  10 C  py               50     -0.451488  11 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.683355D-01
+ Vector   20  Occ=0.000000D+00  E= 1.683327D-01
               MO Center=  4.3D-01, -6.7D-01,  3.3D-01, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.078867   7 H  s                24      0.900184   5 H  s         
-    37     -0.853296   8 H  s                33     -0.754144   6 C  pz        
-     8      0.635871   1 C  py               32      0.582983   6 C  py        
-     6     -0.573488   1 C  s                20      0.452152   3 H  s         
-    39     -0.433309   9 H  s                50      0.429624  11 H  s         
+    35      1.079021   7 H  s                24      0.900148   5 H  s         
+    37     -0.853127   8 H  s                33     -0.754288   6 C  pz        
+     8      0.635804   1 C  py               32      0.582955   6 C  py        
+     6     -0.573377   1 C  s                20      0.452004   3 H  s         
+    39     -0.433421   9 H  s                50      0.429615  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.724662D-01
+ Vector   21  Occ=0.000000D+00  E= 1.724646D-01
               MO Center= -8.5D-01,  1.8D-01,  2.9D-01, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.024916   5 H  s                22      0.975668   4 H  s         
-    50      0.906915  11 H  s                 7      0.736289   1 C  px        
-    46      0.685472  10 C  px               52     -0.684710  12 H  s         
-     8     -0.590404   1 C  py                6      0.422148   1 C  s         
-    31      0.302225   6 C  px                9      0.277402   1 C  pz        
+    24     -1.024910   5 H  s                22      0.975612   4 H  s         
+    50      0.906924  11 H  s                 7      0.736307   1 C  px        
+    46      0.685453  10 C  px               52     -0.684702  12 H  s         
+     8     -0.590365   1 C  py                6      0.422280   1 C  s         
+    31      0.302213   6 C  px                9      0.277367   1 C  pz        
 
- Vector   22  Occ=0.000000D+00  E= 1.844944D-01
+ Vector   22  Occ=0.000000D+00  E= 1.844898D-01
               MO Center=  1.3D-02, -8.8D-01,  1.8D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.682603   1 C  s                30     -1.221582   6 C  s         
-    35      1.219724   7 H  s                20     -0.999774   3 H  s         
-    22     -0.653037   4 H  s                37      0.614814   8 H  s         
-    33     -0.607133   6 C  pz               24     -0.536696   5 H  s         
-    45     -0.342298  10 C  s                31     -0.334179   6 C  px        
+     6      1.682547   1 C  s                30     -1.221682   6 C  s         
+    35      1.219647   7 H  s                20     -0.999688   3 H  s         
+    22     -0.653073   4 H  s                37      0.615040   8 H  s         
+    33     -0.607123   6 C  pz               24     -0.536839   5 H  s         
+    45     -0.342070  10 C  s                31     -0.334249   6 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.029252D-01
+ Vector   23  Occ=0.000000D+00  E= 2.029265D-01
               MO Center=  5.5D-01,  1.1D+00,  1.1D-02, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.818150  10 C  s                30     -1.261837   6 C  s         
-    52     -1.198068  12 H  s                50     -1.041903  11 H  s         
-    37      0.765442   8 H  s                 6     -0.594510   1 C  s         
-    35      0.557943   7 H  s                17     -0.520886   2 C  py        
-    47      0.453324  10 C  py               15      0.396552   2 C  s         
+    45      1.818094  10 C  s                30     -1.261746   6 C  s         
+    52     -1.198053  12 H  s                50     -1.041913  11 H  s         
+    37      0.765414   8 H  s                 6     -0.594744   1 C  s         
+    35      0.557775   7 H  s                17     -0.520934   2 C  py        
+    47      0.453389  10 C  py               15      0.396820   2 C  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.106757D-01
+ Vector   24  Occ=0.000000D+00  E= 2.106779D-01
               MO Center= -1.1D+00, -8.3D-01, -1.8D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.493488   3 H  s                 9      1.272050   1 C  pz        
-    24     -0.904648   5 H  s                22     -0.750493   4 H  s         
-    15      0.635052   2 C  s                45     -0.573121  10 C  s         
-    30     -0.474253   6 C  s                18     -0.374527   2 C  pz        
-     5      0.330277   1 C  pz               35      0.308922   7 H  s         
+    20      1.493520   3 H  s                 9      1.272053   1 C  pz        
+    24     -0.904623   5 H  s                22     -0.750447   4 H  s         
+    15      0.635054   2 C  s                45     -0.573568  10 C  s         
+    30     -0.473826   6 C  s                18     -0.374547   2 C  pz        
+     5      0.330275   1 C  pz               35      0.308733   7 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.425086D-01
+ Vector   25  Occ=0.000000D+00  E= 2.425052D-01
               MO Center= -4.8D-02,  2.6D-01,  2.1D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.973491   4 H  s                50     -0.926193  11 H  s         
-    37     -0.899637   8 H  s                 8     -0.865276   1 C  py        
-    35      0.867993   7 H  s                52      0.789320  12 H  s         
-    32      0.774487   6 C  py               46     -0.720506  10 C  px        
-    24     -0.687814   5 H  s                 6     -0.578779   1 C  s         
+    22      0.973585   4 H  s                50     -0.926223  11 H  s         
+    37     -0.899585   8 H  s                 8     -0.865344   1 C  py        
+    35      0.867799   7 H  s                52      0.789283  12 H  s         
+    32      0.774412   6 C  py               46     -0.720478  10 C  px        
+    24     -0.687763   5 H  s                 6     -0.578927   1 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.650225D-01
+ Vector   26  Occ=0.000000D+00  E= 2.650221D-01
               MO Center= -3.4D-01, -2.5D-01,  1.4D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.928173   2 C  s                 7     -1.146279   1 C  px        
-     6     -1.138879   1 C  s                31      0.983953   6 C  px        
-    30     -0.956148   6 C  s                45     -0.774832  10 C  s         
-    17     -0.637009   2 C  py               50      0.630671  11 H  s         
-     8     -0.496901   1 C  py               46      0.441407  10 C  px        
+    15      2.928136   2 C  s                 7     -1.146243   1 C  px        
+     6     -1.138805   1 C  s                31      0.983985   6 C  px        
+    30     -0.956205   6 C  s                45     -0.774845  10 C  s         
+    17     -0.637068   2 C  py               50      0.630718  11 H  s         
+     8     -0.496900   1 C  py               46      0.441395  10 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.594445D-01
-              MO Center=  4.3D-01,  7.4D-03, -8.2D-03, r^2= 4.7D+00
+ Vector   27  Occ=0.000000D+00  E= 3.594429D-01
+              MO Center=  4.3D-01,  7.5D-03, -8.3D-03, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.578083   2 C  px               30     -1.803492   6 C  s         
-    46     -1.387198  10 C  px               31      1.275248   6 C  px        
-    15      1.233040   2 C  s                32     -1.231161   6 C  py        
-     6      1.069772   1 C  s                52      1.021828  12 H  s         
-    50     -1.008743  11 H  s                 7      0.901015   1 C  px        
+    16      2.578042   2 C  px               30     -1.803400   6 C  s         
+    46     -1.387308  10 C  px               31      1.275181   6 C  px        
+    15      1.232834   2 C  s                32     -1.231074   6 C  py        
+     6      1.069776   1 C  s                52      1.021936  12 H  s         
+    50     -1.008846  11 H  s                 7      0.901009   1 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 4.387979D-01
+ Vector   28  Occ=0.000000D+00  E= 4.388059D-01
               MO Center=  1.4D-01,  1.0D+00, -1.2D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.130861   2 C  py               45     -2.799684  10 C  s         
-    47      2.793792  10 C  py               15      2.029125   2 C  s         
-    31     -1.166868   6 C  px               37      0.768799   8 H  s         
-     7      0.761333   1 C  px               30      0.682530   6 C  s         
-    22      0.623938   4 H  s                 8     -0.554310   1 C  py        
+    17      3.130965   2 C  py               45     -2.799938  10 C  s         
+    47      2.793987  10 C  py               15      2.029509   2 C  s         
+    31     -1.166763   6 C  px               37      0.768735   8 H  s         
+     7      0.761354   1 C  px               30      0.682433   6 C  s         
+    22      0.623913   4 H  s                 8     -0.554283   1 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.439002D-01
+ Vector   29  Occ=0.000000D+00  E= 6.439023D-01
               MO Center= -1.3D-01, -6.4D-01,  8.8D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.625383   6 C  px                7     -0.538300   1 C  px        
-    27     -0.496328   6 C  px                8      0.488400   1 C  py        
-     3      0.438594   1 C  px               21     -0.388080   4 H  s         
-    15      0.321414   2 C  s                 4     -0.311388   1 C  py        
-    36     -0.301960   8 H  s                43      0.289888  10 C  py        
+    31      0.625363   6 C  px                7     -0.538181   1 C  px        
+    27     -0.496339   6 C  px                8      0.488434   1 C  py        
+     3      0.438569   1 C  px               21     -0.388074   4 H  s         
+    15      0.321473   2 C  s                 4     -0.311407   1 C  py        
+    36     -0.301957   8 H  s                43      0.289880  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.821012D-01
+              MO Center= -4.0D-01, -1.5D-01, -4.6D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.659893   1 C  px               32     -0.609157   6 C  py        
+    46     -0.550559  10 C  px                8      0.509033   1 C  py        
+    17      0.505667   2 C  py                3     -0.458815   1 C  px        
+     9     -0.444716   1 C  pz               28      0.426037   6 C  py        
+     4     -0.398356   1 C  py               42      0.356065  10 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.186416D-01
+              MO Center= -5.1D-01, -4.1D-02,  1.9D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.682012   1 C  px                9      0.675911   1 C  pz        
+    44     -0.477657  10 C  pz               17      0.455952   2 C  py        
+     8      0.450507   1 C  py               48      0.411487  10 C  pz        
+    14     -0.403739   2 C  pz                3     -0.399529   1 C  px        
+    19      0.374314   3 H  s                 5     -0.370280   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.293369D-01
+              MO Center=  4.4D-01, -1.2D-01, -3.6D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31     -0.793749   6 C  px               17      0.757586   2 C  py        
+     9     -0.526146   1 C  pz               32      0.515415   6 C  py        
+    15     -0.511441   2 C  s                28     -0.488245   6 C  py        
+     7      0.474850   1 C  px               27      0.443459   6 C  px        
+    43      0.425460  10 C  py               45     -0.409053  10 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.817717D-01
+              MO Center=  5.3D-01, -5.0D-02,  1.7D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.057250   6 C  pz               17     -0.771764   2 C  py        
+    29     -0.666139   6 C  pz               48      0.635014  10 C  pz        
+    44     -0.498210  10 C  pz                9     -0.485420   1 C  pz        
+    45      0.447686  10 C  s                31      0.444186   6 C  px        
+    18     -0.427609   2 C  pz                5      0.281403   1 C  pz        
+
+ Vector   34  Occ=0.000000D+00  E= 7.991352D-01
+              MO Center=  4.9D-01, -3.3D-01, -1.5D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.191983   2 C  py                8     -0.787902   1 C  py        
+    39      0.741470   9 H  s                45     -0.664174  10 C  s         
+     9     -0.602945   1 C  pz               30      0.551742   6 C  s         
+    38     -0.554497   9 H  s                46      0.545751  10 C  px        
+    18      0.531378   2 C  pz               36     -0.419068   8 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.130691D-01
+              MO Center=  4.1D-01,  3.6D-01,  3.6D-03, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.723267   6 C  pz               48      0.706284  10 C  pz        
+    44     -0.697124  10 C  pz               17      0.676231   2 C  py        
+    45     -0.568965  10 C  s                39     -0.553685   9 H  s         
+    31     -0.521676   6 C  px               29      0.467163   6 C  pz        
+    18     -0.366750   2 C  pz               14      0.297191   2 C  pz        
+
+ Vector   36  Occ=0.000000D+00  E= 8.607373D-01
+              MO Center= -1.4D-01,  4.8D-01,  5.3D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.123905   2 C  px               31      0.766441   6 C  px        
+    17     -0.704043   2 C  py               49      0.584489  11 H  s         
+    12     -0.555989   2 C  px                7      0.517147   1 C  px        
+    47     -0.497818  10 C  py               30     -0.436078   6 C  s         
+     8      0.415860   1 C  py               13      0.409411   2 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.676702D-01
+              MO Center=  3.7D-02,  5.9D-01,  1.8D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.929746   2 C  px               47      0.704840  10 C  py        
+     7      0.663321   1 C  px               51     -0.577310  12 H  s         
+    12     -0.489469   2 C  px               13     -0.458770   2 C  py        
+     8      0.446356   1 C  py               43     -0.428230  10 C  py        
+    17      0.415317   2 C  py               33     -0.348519   6 C  pz        
+
+ Vector   38  Occ=0.000000D+00  E= 9.095721D-01
+              MO Center= -2.0D-01, -3.6D-01, -1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.215295   1 C  pz               18     -1.185716   2 C  pz        
+    17      1.022592   2 C  py               33      0.878611   6 C  pz        
+    16     -0.813738   2 C  px                8     -0.771282   1 C  py        
+    45     -0.705542  10 C  s                24     -0.674082   5 H  s         
+    30      0.657707   6 C  s                14      0.609985   2 C  pz        
+
+ Vector   39  Occ=0.000000D+00  E= 9.797499D-01
+              MO Center=  8.0D-01, -3.5D-02, -1.9D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32     -1.072839   6 C  py               37      1.008740   8 H  s         
+    16      0.976239   2 C  px               46     -0.902705  10 C  px        
+    52      0.772433  12 H  s                 6      0.734336   1 C  s         
+    18     -0.668361   2 C  pz               39     -0.651091   9 H  s         
+    33      0.597537   6 C  pz               35     -0.566050   7 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 1.003379D+00
+              MO Center= -6.6D-01, -5.6D-01, -1.8D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.484364   1 C  py               22     -1.004717   4 H  s         
+    20      0.793039   3 H  s                30     -0.764322   6 C  s         
+    17     -0.745981   2 C  py                7     -0.738110   1 C  px        
+     4     -0.724853   1 C  py               16      0.668896   2 C  px        
+    45      0.563738  10 C  s                32     -0.538246   6 C  py        
+
+ Vector   41  Occ=0.000000D+00  E= 1.026044D+00
+              MO Center=  4.4D-01, -4.2D-01,  3.5D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.066917   7 H  s                46      0.781113  10 C  px        
+    32      0.753628   6 C  py               17     -0.725998   2 C  py        
+    34     -0.724174   7 H  s                16     -0.713286   2 C  px        
+    50      0.640890  11 H  s                 6     -0.574221   1 C  s         
+    37     -0.568009   8 H  s                33     -0.546359   6 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.064948D+00
+              MO Center= -1.2D-04,  2.5D-01,  6.0D-02, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.387848  10 C  px               52     -1.125308  12 H  s         
+    50      0.987656  11 H  s                24      0.867543   5 H  s         
+    35     -0.767377   7 H  s                37      0.734211   8 H  s         
+    42     -0.697745  10 C  px               32     -0.625440   6 C  py        
+    20     -0.567500   3 H  s                 9     -0.509277   1 C  pz        
+
+ Vector   43  Occ=0.000000D+00  E= 1.079595D+00
+              MO Center= -6.1D-01, -3.7D-01, -1.5D-01, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.059185   3 H  s                46      0.849165  10 C  px        
+    24     -0.813554   5 H  s                52     -0.769005  12 H  s         
+    50      0.676472  11 H  s                19     -0.671159   3 H  s         
+    23      0.641122   5 H  s                39     -0.526093   9 H  s         
+     9      0.521196   1 C  pz                5     -0.510604   1 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.091781D+00
+              MO Center= -9.9D-01, -3.8D-01,  1.3D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      0.906613   4 H  s                22     -0.767354   4 H  s         
+    46     -0.693764  10 C  px               32      0.560939   6 C  py        
+    23     -0.506489   5 H  s                16     -0.440485   2 C  px        
+    31      0.413322   6 C  px               24      0.401799   5 H  s         
+    19     -0.397777   3 H  s                20      0.392684   3 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.137797D+00
+              MO Center= -2.9D-02, -7.2D-01,  3.1D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.299371   6 C  px               17     -1.109483   2 C  py        
+    37     -0.822565   8 H  s                22      0.804113   4 H  s         
+    35     -0.797829   7 H  s                16      0.747947   2 C  px        
+    34      0.669812   7 H  s                 7      0.661724   1 C  px        
+    45      0.579367  10 C  s                24      0.538747   5 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.140189D+00
+              MO Center=  1.7D-01,  5.2D-01, -2.1D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.356892  10 C  py               17      0.986826   2 C  py        
+    50     -0.991749  11 H  s                22      0.751471   4 H  s         
+    52     -0.729253  12 H  s                32      0.671108   6 C  py        
+     7      0.652856   1 C  px               36     -0.639317   8 H  s         
+    37      0.641835   8 H  s                43     -0.630136  10 C  py        
+
+ Vector   47  Occ=0.000000D+00  E= 1.218818D+00
+              MO Center=  5.4D-01, -2.0D-01, -1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.270208   2 C  py               45     -1.894955  10 C  s         
+    47      1.182578  10 C  py               30      1.164280   6 C  s         
+    15      0.868764   2 C  s                 6      0.850681   1 C  s         
+    32     -0.840683   6 C  py               13     -0.732396   2 C  py        
+     7      0.720626   1 C  px               16      0.613207   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.460512D+00
+              MO Center= -1.0D-01,  4.6D-01, -8.4D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      2.614155  10 C  s                17     -1.276849   2 C  py        
+    16     -1.237083   2 C  px               41     -1.232799  10 C  s         
+    11     -0.823577   2 C  s                30      0.815024   6 C  s         
+    52     -0.745018  12 H  s                 2     -0.673924   1 C  s         
+    46      0.659813  10 C  px                7     -0.593724   1 C  px        
+
+ Vector   49  Occ=0.000000D+00  E= 1.494661D+00
+              MO Center=  1.9D-02,  7.8D-01, -1.7D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      4.114805   2 C  px               46     -2.597518  10 C  px        
+    30     -2.413272   6 C  s                 6      1.684811   1 C  s         
+    45      1.120327  10 C  s                50     -0.900396  11 H  s         
+    12     -0.777230   2 C  px                8      0.710897   1 C  py        
+    17     -0.711682   2 C  py               32     -0.692753   6 C  py        
+
+ Vector   50  Occ=0.000000D+00  E= 1.762031D+00
+              MO Center=  4.8D-01, -1.7D-01,  4.5D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.112690   6 C  s                 6      2.382288   1 C  s         
+    45     -1.531171  10 C  s                26     -1.522823   6 C  s         
+    15     -1.312480   2 C  s                17      1.029984   2 C  py        
+     2     -0.987309   1 C  s                41      0.790940  10 C  s         
+    32      0.653894   6 C  py               37     -0.611270   8 H  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.829672D+00
+              MO Center=  2.3D-01,  3.0D-01,  2.1D-02, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.673969   2 C  s                45     -3.649707  10 C  s         
+    30     -2.578884   6 C  s                11     -1.582426   2 C  s         
+    16      1.481923   2 C  px               17      1.280525   2 C  py        
+    47      1.174201  10 C  py                6      1.132860   1 C  s         
+    41      1.008518  10 C  s                32     -0.762176   6 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.042033D+00
+              MO Center= -4.9D-01, -5.7D-01,  3.7D-03, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.677796   1 C  s                15     -2.421853   2 C  s         
+    16      2.173544   2 C  px               30     -2.114721   6 C  s         
+     2     -1.650804   1 C  s                26      0.986216   6 C  s         
+    11      0.950028   2 C  s                45      0.874364  10 C  s         
+     7      0.860916   1 C  px               32     -0.551294   6 C  py        
 
 
  center of mass
  --------------
- x =   0.04436125 y =  -0.03072021 z =   0.02364398
+ x =   0.04435761 y =  -0.03071764 z =   0.02362672
 
  moments of inertia (a.u.)
  ------------------
-         189.661929958037          -8.816526471923           7.759672184061
-          -8.816526471923         213.312242996867          18.868142901701
-           7.759672184061          18.868142901701         371.465247243933
+         189.661686735846          -8.816935760829           7.760428272220
+          -8.816935760829         213.310094575171          18.866167492492
+           7.760428272220          18.866167492492         371.463669350744
 
      Multipole analysis of the density
      ---------------------------------
@@ -8374,19 +12595,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.013392     -0.549365     -0.549365      1.085338
-     1   0 1 0     -0.279819      0.825853      0.825853     -1.931525
-     1   0 0 1      0.076817     -0.254649     -0.254649      0.586116
+     1   1 0 0     -0.013442     -0.549344     -0.549344      1.085245
+     1   0 1 0     -0.279687      0.825886      0.825886     -1.931460
+     1   0 0 1      0.076777     -0.254449     -0.254449      0.585676
 
-     2   2 0 0    -18.893145    -73.882738    -73.882738    128.872331
-     2   1 1 0      0.317560     -3.068118     -3.068118      6.453797
-     2   1 0 1      0.190227      2.780695      2.780695     -5.371164
-     2   0 2 0    -20.241113    -65.898289    -65.898289    111.555465
-     2   0 1 1     -0.409413      5.450802      5.450802    -11.311017
-     2   0 0 2    -20.580623    -17.619295    -17.619295     14.657968
+     2   2 0 0    -18.893206    -73.882294    -73.882294    128.871382
+     2   1 1 0      0.317691     -3.068188     -3.068188      6.454067
+     2   1 0 1      0.190239      2.780843      2.780843     -5.371446
+     2   0 2 0    -20.240914    -65.898145    -65.898145    111.555376
+     2   0 1 1     -0.409518      5.450304      5.450304    -11.310126
+     2   0 0 2    -20.580392    -17.619100    -17.619100     14.657807
 
 
- Parallel integral file used      21 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -8407,28 +12689,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.399183  -1.302236   0.253694   -0.005052  -0.003951  -0.006473
-   2 C       0.088635   0.103013   0.053372    0.041357  -0.056194  -0.038796
-   3 H      -2.798385  -2.305135  -1.478841    0.001565   0.006792   0.010686
-   4 H      -3.952099  -0.024624   0.618891    0.004999  -0.006636  -0.000479
-   5 H      -2.345653  -2.685766   1.763349   -0.000953   0.006288  -0.006758
-   6 C       2.364448  -1.364571   0.115696   -0.005893   0.002266   0.084228
-   7 H       2.493187  -2.750593   1.614669    0.003764   0.020061   0.014058
-   8 H       4.102609  -0.265315  -0.017480    0.001755  -0.002920  -0.003532
-   9 H       1.608294  -1.491196  -2.272260   -0.050539   0.047124  -0.048738
-  10 C       0.180127   2.601486  -0.299322   -0.000965  -0.008908  -0.016093
-  11 H      -1.416319   3.803994   0.046828    0.010714  -0.003270   0.011941
-  12 H       1.989541   3.560956  -0.429677   -0.000750  -0.000652  -0.000045
+   1 C      -2.399175  -1.302241   0.253675   -0.005049  -0.003956  -0.006480
+   2 C       0.088619   0.103048   0.053322    0.041350  -0.056160  -0.038805
+   3 H      -2.798386  -2.305143  -1.478837    0.001566   0.006795   0.010691
+   4 H      -3.952091  -0.024630   0.618889    0.004999  -0.006635  -0.000478
+   5 H      -2.345649  -2.685764   1.763357   -0.000956   0.006285  -0.006754
+   6 C       2.364427  -1.364584   0.115641   -0.005899   0.002269   0.084206
+   7 H       2.493193  -2.750575   1.614732    0.003768   0.020047   0.014074
+   8 H       4.102613  -0.265320  -0.017479    0.001761  -0.002917  -0.003529
+   9 H       1.608283  -1.491181  -2.272243   -0.050539   0.047127  -0.048733
+  10 C       0.180137   2.601483  -0.299286   -0.000965  -0.008926  -0.016085
+  11 H      -1.416301   3.803974   0.046821    0.010719  -0.003275   0.011940
+  12 H       1.989531   3.560946  -0.429673   -0.000755  -0.000654  -0.000046
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     2
- neb: final energy  -156.29507732991846     
+ neb: final energy  -156.29508101714850     
  neb: running bead                     3
 
                                  NWChem DFT Module
@@ -8438,6 +12720,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -8454,9 +12746,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -8485,7 +12777,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -8497,332 +12789,581 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:     49.6
-   Time prior to 1st pass:     49.6
+   Time after variat. SCF:     10.5
+   Time prior to 1st pass:     10.5
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 216105
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.965D+05 #integrals = 8.932D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1152472
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
- Grid integrated density:      31.999958996653
+ Grid integrated density:      31.999958992522
  Requested integration accuracy:   0.10E-05
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12226574
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.61            85606916
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.1729450962 -2.78D+02  7.34D-05  8.54D-06    50.3
- Grid integrated density:      31.999959004535
+ d= 0,ls=0.0,diis     1   -156.1729447375 -2.78D+02  7.38D-05  8.51D-06    10.6
+ Grid integrated density:      31.999959000668
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     2   -156.1729466048 -1.51D-06  1.63D-05  2.20D-07    50.6
- Grid integrated density:      31.999959005946
+ d= 0,ls=0.0,diis     2   -156.1729462491 -1.51D-06  1.77D-05  2.14D-07    10.6
+ Grid integrated density:      31.999959001867
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     3   -156.1729466208 -1.59D-08  6.52D-06  1.82D-07    50.9
- Grid integrated density:      31.999959005966
+ d= 0,ls=0.0,diis     3   -156.1729462567 -7.65D-09  1.25D-05  2.27D-07    10.7
+ Grid integrated density:      31.999959002011
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     4   -156.1729466485 -2.78D-08  1.69D-06  2.73D-09    51.2
- Grid integrated density:      31.999959006259
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     5   -156.1729466488 -2.84D-10  1.04D-06  9.41D-10    51.5
- Grid integrated density:      31.999959006228
- Requested integration accuracy:   0.10E-05
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.1729466488  8.41D-12  6.58D-07  8.97D-10    51.8
- Grid integrated density:      31.999959006214
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     7   -156.1729466489 -1.42D-10  3.93D-07  2.81D-11    52.1
+ d= 0,ls=0.0,diis     4   -156.1729462731 -1.64D-08  7.66D-06  1.16D-07    10.7
 
 
-         Total DFT energy =     -156.172946648939
-      One electron energy =     -449.140769901016
-           Coulomb energy =      195.815319017877
-    Exchange-Corr. energy =      -24.571099488282
- Nuclear repulsion energy =      121.723603722482
+         Total DFT energy =     -156.172946273115
+      One electron energy =     -449.141182804100
+           Coulomb energy =      195.815479452316
+    Exchange-Corr. energy =      -24.571108666883
+ Nuclear repulsion energy =      121.723865745553
 
- Numeric. integr. density =       31.999959006214
+ Numeric. integr. density =       31.999959002011
 
-     Total iterative time =      2.5s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.008700D+01
-              MO Center=  2.1D-01,  1.1D+00, -2.9D-01, r^2= 4.1D-01
+ Vector    1  Occ=2.000000D+00  E=-1.016991D+01
+              MO Center=  9.2D-02, -2.5D-02,  4.6D-02, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.949149  10 C  s                25      0.265344   6 C  s         
+    10      0.986606   2 C  s                11      0.114968   2 C  s         
+    15     -0.111727   2 C  s                30      0.030813   6 C  s         
+    45      0.030821  10 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.450170D-01
+ Vector    2  Occ=2.000000D+00  E=-1.012250D+01
+              MO Center= -1.2D+00, -7.4D-01,  1.5D-01, r^2= 2.9D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.986272   1 C  s                 2      0.112857   1 C  s         
+     6     -0.096239   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.008743D+01
+              MO Center=  1.2D+00, -5.8D-01,  2.3D-01, r^2= 3.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.951945   6 C  s                40     -0.255700  10 C  s         
+    26      0.104347   6 C  s                30     -0.079293   6 C  s         
+    41     -0.028955  10 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.008698D+01
+              MO Center=  2.1D-01,  1.2D+00, -3.0D-01, r^2= 3.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.951870  10 C  s                25      0.255422   6 C  s         
+    41      0.103797  10 C  s                45     -0.077427  10 C  s         
+    26      0.026927   6 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.450128D-01
               MO Center=  1.0D-01, -4.7D-02, -4.3D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468500   2 C  s                 6      0.195446   1 C  s         
-    10     -0.179958   2 C  s                11      0.173187   2 C  s         
+    15      0.468500   2 C  s                 6      0.195450   1 C  s         
+    10     -0.179957   2 C  s                11      0.173187   2 C  s         
+    30      0.137143   6 C  s                45      0.136571  10 C  s         
+    26      0.099095   6 C  s                41      0.098921  10 C  s         
+    25     -0.093045   6 C  s                40     -0.092857  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.085647D-01
+ Vector    6  Occ=2.000000D+00  E=-7.085617D-01
               MO Center= -7.4D-01, -4.8D-01,  8.7D-02, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.562447   1 C  s                 1     -0.186071   1 C  s         
-     2      0.176945   1 C  s                30     -0.163432   6 C  s         
-    45     -0.162020  10 C  s                12     -0.155316   2 C  px        
+     6      0.562443   1 C  s                 1     -0.186070   1 C  s         
+     2      0.176944   1 C  s                30     -0.163444   6 C  s         
+    45     -0.162007  10 C  s                12     -0.155319   2 C  px        
+    19      0.113246   3 H  s                21      0.110124   4 H  s         
+    23      0.110047   5 H  s                15     -0.101585   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.629760D-01
+ Vector    7  Occ=2.000000D+00  E=-6.629713D-01
               MO Center=  5.0D-01,  2.1D-01,  7.0D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.389316   6 C  s                45     -0.389485  10 C  s         
-    13     -0.205787   2 C  py               26      0.150860   6 C  s         
-    41     -0.151119  10 C  s         
+    30      0.389317   6 C  s                45     -0.389483  10 C  s         
+    13     -0.205787   2 C  py               26      0.150858   6 C  s         
+    41     -0.151119  10 C  s                25     -0.149099   6 C  s         
+    40      0.149356  10 C  s                12      0.115418   2 C  px        
+    34      0.100216   7 H  s                49     -0.100122  11 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.288924D-01
+ Vector    8  Occ=2.000000D+00  E=-5.288901D-01
               MO Center=  3.5D-01,  1.2D-01,  6.5D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.488958   2 C  s                30     -0.312477   6 C  s         
-    45     -0.312470  10 C  s                 6     -0.167739   1 C  s         
-    43     -0.158592  10 C  py        
+    15      0.488956   2 C  s                30     -0.312473   6 C  s         
+    45     -0.312466  10 C  s                 6     -0.167740   1 C  s         
+    43     -0.158584  10 C  py                3      0.139634   1 C  px        
+    27     -0.136805   6 C  px               36     -0.112862   8 H  s         
+    51     -0.112761  12 H  s                34     -0.109831   7 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.777509D-01
+ Vector    9  Occ=2.000000D+00  E=-4.777480D-01
               MO Center= -1.7D-01, -2.1D-01, -6.6D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.173026   2 C  px               16     -0.169266   2 C  px        
-     3      0.163166   1 C  px               14      0.154711   2 C  pz        
+    12     -0.173024   2 C  px               16     -0.169263   2 C  px        
+     3      0.163164   1 C  px               14      0.154710   2 C  pz        
+    42     -0.148249  10 C  px               19     -0.145161   3 H  s         
+     4      0.128510   1 C  py                6     -0.128311   1 C  s         
+    18      0.127665   2 C  pz                5      0.121838   1 C  pz        
 
- Vector   10  Occ=2.000000D+00  E=-4.506541D-01
+ Vector   10  Occ=2.000000D+00  E=-4.506514D-01
               MO Center=  3.0D-02, -3.9D-02,  1.2D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.207274   1 C  py               27      0.202325   6 C  px        
-    13      0.190787   2 C  py               43     -0.176395  10 C  py        
-    30      0.168529   6 C  s                45     -0.168793  10 C  s         
-    17      0.154349   2 C  py        
+     4      0.207274   1 C  py               27      0.202327   6 C  px        
+    13      0.190780   2 C  py               43     -0.176390  10 C  py        
+    30      0.168519   6 C  s                45     -0.168791  10 C  s         
+    17      0.154341   2 C  py                8      0.147149   1 C  py        
+    23     -0.129702   5 H  s                21      0.128307   4 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.378964D-01
+ Vector   11  Occ=2.000000D+00  E=-4.378938D-01
               MO Center= -5.6D-01, -3.8D-01,  6.5D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.275724   1 C  pz                9      0.213084   1 C  pz        
-    19     -0.150083   3 H  s         
+     5      0.275723   1 C  pz                9      0.213083   1 C  pz        
+    19     -0.150085   3 H  s                28      0.148343   6 C  py        
+    12      0.132829   2 C  px               20     -0.133377   3 H  s         
+    21      0.115247   4 H  s                23      0.113193   5 H  s         
+    14      0.111817   2 C  pz               43     -0.110240  10 C  py        
 
- Vector   12  Occ=2.000000D+00  E=-3.806552D-01
+ Vector   12  Occ=2.000000D+00  E=-3.806506D-01
               MO Center= -5.8D-01, -3.4D-01,  2.5D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.246580   1 C  py               13     -0.212455   2 C  py        
-     8      0.203822   1 C  py               43      0.201372  10 C  py        
-    27     -0.184299   6 C  px               21      0.180913   4 H  s         
-    23     -0.181617   5 H  s                22      0.176261   4 H  s         
-    24     -0.176922   5 H  s         
+     4      0.246580   1 C  py               13     -0.212450   2 C  py        
+     8      0.203823   1 C  py               43      0.201366  10 C  py        
+    27     -0.184304   6 C  px               21      0.180915   4 H  s         
+    23     -0.181620   5 H  s                22      0.176263   4 H  s         
+    24     -0.176926   5 H  s                17     -0.144569   2 C  py        
 
- Vector   13  Occ=2.000000D+00  E=-3.606303D-01
+ Vector   13  Occ=2.000000D+00  E=-3.606267D-01
               MO Center= -1.1D-01, -2.8D-01, -2.8D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.249074   9 H  s                 5      0.211198   1 C  pz        
-    19     -0.182469   3 H  s                 9      0.178576   1 C  pz        
-    20     -0.178809   3 H  s                14     -0.167575   2 C  pz        
-    18     -0.159347   2 C  pz               38      0.158534   9 H  s         
+    39      0.249049   9 H  s                 5      0.211183   1 C  pz        
+    19     -0.182451   3 H  s                 9      0.178563   1 C  pz        
+    20     -0.178794   3 H  s                14     -0.167539   2 C  pz        
+    18     -0.159318   2 C  pz               38      0.158516   9 H  s         
+    44     -0.145732  10 C  pz               13     -0.137466   2 C  py        
 
- Vector   14  Occ=2.000000D+00  E=-3.595814D-01
+ Vector   14  Occ=2.000000D+00  E=-3.595786D-01
               MO Center=  6.4D-01,  3.3D-01,  9.2D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.252600  10 C  px               28      0.235374   6 C  py        
-    46     -0.195828  10 C  px               34     -0.182958   7 H  s         
-    35     -0.182048   7 H  s                49      0.182377  11 H  s         
-    50      0.177141  11 H  s                32      0.174504   6 C  py        
+    42     -0.252562  10 C  px               28      0.235428   6 C  py        
+    46     -0.195799  10 C  px               34     -0.182960   7 H  s         
+    35     -0.182063   7 H  s                49      0.182353  11 H  s         
+    50      0.177108  11 H  s                32      0.174542   6 C  py        
+    51     -0.145923  12 H  s                29     -0.137493   6 C  pz        
 
- Vector   15  Occ=2.000000D+00  E=-3.483780D-01
-              MO Center=  3.0D-01,  8.8D-02,  1.4D-02, r^2= 3.4D+00
+ Vector   15  Occ=2.000000D+00  E=-3.483763D-01
+              MO Center=  3.0D-01,  8.8D-02,  1.3D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.218024   1 C  px               12     -0.192445   2 C  px        
-    42      0.192104  10 C  px                7      0.174512   1 C  px        
-    52      0.171182  12 H  s                37      0.170329   8 H  s         
-    27      0.160497   6 C  px               46      0.160851  10 C  px        
-     6      0.154441   1 C  s                51      0.150195  12 H  s         
+     3      0.218015   1 C  px               12     -0.192445   2 C  px        
+    42      0.192143  10 C  px                7      0.174503   1 C  px        
+    52      0.171198  12 H  s                37      0.170303   8 H  s         
+    27      0.160477   6 C  px               46      0.160880  10 C  px        
+     6      0.154436   1 C  s                51      0.150216  12 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-1.468161D-01
+ Vector   16  Occ=2.000000D+00  E=-1.468111D-01
               MO Center=  6.8D-01,  2.5D-01, -1.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.469062  10 C  pz               33     -0.412100   6 C  pz        
-    44      0.337346  10 C  pz               29     -0.275532   6 C  pz        
-    32     -0.240356   6 C  py               28     -0.205874   6 C  py        
+    48      0.469055  10 C  pz               33     -0.412107   6 C  pz        
+    44      0.337339  10 C  pz               29     -0.275535   6 C  pz        
+    32     -0.240366   6 C  py               28     -0.205880   6 C  py        
+    30      0.100629   6 C  s                45     -0.100119  10 C  s         
+    42      0.077826  10 C  px               46      0.076337  10 C  px        
 
- Vector   17  Occ=0.000000D+00  E=-6.324084D-02
+ Vector   17  Occ=0.000000D+00  E=-6.323410D-02
               MO Center=  5.0D-01, -8.2D-02, -9.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.905726   9 H  s                38      0.283398   9 H  s         
-    18      0.262544   2 C  pz               48      0.258946  10 C  pz        
-    33      0.246234   6 C  pz               30     -0.229063   6 C  s         
-    45     -0.228404  10 C  s                29      0.194904   6 C  pz        
-    44      0.187472  10 C  pz               15     -0.181925   2 C  s         
+    39      0.905724   9 H  s                38      0.283395   9 H  s         
+    18      0.262526   2 C  pz               48      0.258969  10 C  pz        
+    33      0.246237   6 C  pz               30     -0.229074   6 C  s         
+    45     -0.228410  10 C  s                29      0.194905   6 C  pz        
+    44      0.187484  10 C  pz               15     -0.181927   2 C  s         
 
- Vector   18  Occ=0.000000D+00  E= 2.976113D-02
+ Vector   18  Occ=0.000000D+00  E= 2.976558D-02
               MO Center=  2.4D-01, -1.3D-02, -1.9D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.745096   2 C  pz               20      0.408215   3 H  s         
-    48     -0.390227  10 C  pz               14      0.385828   2 C  pz        
-    39      0.359213   9 H  s                33     -0.348748   6 C  pz        
-    30      0.312707   6 C  s                45      0.313864  10 C  s         
-    15     -0.289075   2 C  s                32     -0.212618   6 C  py        
+    18      0.745109   2 C  pz               20      0.408232   3 H  s         
+    48     -0.390232  10 C  pz               14      0.385832   2 C  pz        
+    39      0.359255   9 H  s                33     -0.348726   6 C  pz        
+    30      0.312709   6 C  s                45      0.313856  10 C  s         
+    15     -0.289110   2 C  s                32     -0.212610   6 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.340858D-01
+ Vector   19  Occ=0.000000D+00  E= 1.340890D-01
               MO Center= -4.9D-01, -2.9D-01,  2.6D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.662452   1 C  s                22     -0.916259   4 H  s         
-    24     -0.920141   5 H  s                37     -0.648773   8 H  s         
-    52     -0.647615  12 H  s                20     -0.616873   3 H  s         
-    30      0.559340   6 C  s                45      0.557835  10 C  s         
-    47      0.462303  10 C  py               31      0.443679   6 C  px        
+     6      1.662472   1 C  s                22     -0.916257   4 H  s         
+    24     -0.920165   5 H  s                37     -0.648779   8 H  s         
+    52     -0.647584  12 H  s                20     -0.616891   3 H  s         
+    30      0.559362   6 C  s                45      0.557805  10 C  s         
+    47      0.462285  10 C  py               31      0.443678   6 C  px        
 
- Vector   20  Occ=0.000000D+00  E= 1.675488D-01
-              MO Center= -1.1D+00, -5.4D-01,  5.1D-01, r^2= 4.1D+00
+ Vector   20  Occ=0.000000D+00  E= 1.675512D-01
+              MO Center= -1.1D+00, -5.5D-01,  5.1D-01, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.231725   4 H  s                24     -1.225388   5 H  s         
-     8     -0.958774   1 C  py                7      0.541419   1 C  px        
-    35     -0.492974   7 H  s                50      0.488969  11 H  s         
-    32     -0.378009   6 C  py               46      0.344909  10 C  px        
-    52     -0.305296  12 H  s                37      0.299961   8 H  s         
+    22      1.231624   4 H  s                24     -1.225500   5 H  s         
+     8     -0.959018   1 C  py                7      0.541010   1 C  px        
+    35     -0.493440   7 H  s                50      0.488514  11 H  s         
+    32     -0.378277   6 C  py               46      0.344503  10 C  px        
+    52     -0.304785  12 H  s                37      0.300443   8 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.691069D-01
+ Vector   21  Occ=0.000000D+00  E= 1.691115D-01
               MO Center=  4.5D-01,  2.0D-01,  1.2D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.829516   8 H  s                52      0.828071  12 H  s         
-    35     -0.770913   7 H  s                50     -0.768107  11 H  s         
-     7     -0.716696   1 C  px               46     -0.667070  10 C  px        
-    15      0.552468   2 C  s                32     -0.451949   6 C  py        
-     8     -0.414378   1 C  py               16     -0.393611   2 C  px        
+    37      0.829422   8 H  s                52      0.828295  12 H  s         
+    35     -0.770608   7 H  s                50     -0.768338  11 H  s         
+     7     -0.717015   1 C  px               46     -0.667279  10 C  px        
+    15      0.552439   2 C  s                32     -0.451752   6 C  py        
+     8     -0.413788   1 C  py               16     -0.393608   2 C  px        
 
- Vector   22  Occ=0.000000D+00  E= 1.864681D-01
+ Vector   22  Occ=0.000000D+00  E= 1.864704D-01
               MO Center= -3.7D-01, -3.7D-01, -2.3D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.753070   1 C  s                20     -1.283002   3 H  s         
-    30     -0.776219   6 C  s                45     -0.773153  10 C  s         
-    15     -0.715529   2 C  s                50      0.716055  11 H  s         
-    35      0.709815   7 H  s                 9     -0.551315   1 C  pz        
-    37      0.534424   8 H  s                52      0.527580  12 H  s         
+     6      1.753077   1 C  s                20     -1.282981   3 H  s         
+    30     -0.776335   6 C  s                45     -0.773073  10 C  s         
+    15     -0.715586   2 C  s                50      0.716038  11 H  s         
+    35      0.709923   7 H  s                 9     -0.551317   1 C  pz        
+    37      0.534457   8 H  s                52      0.527498  12 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.068872D-01
-              MO Center= -8.8D-01, -6.2D-01, -9.3D-03, r^2= 4.9D+00
+ Vector   23  Occ=0.000000D+00  E= 2.068910D-01
+              MO Center= -8.8D-01, -6.2D-01, -9.2D-03, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.294391   3 H  s                 9      1.210854   1 C  pz        
-    22     -0.904009   4 H  s                24     -0.904216   5 H  s         
-    30     -0.840619   6 C  s                45     -0.786947  10 C  s         
-    15      0.635630   2 C  s                35      0.437187   7 H  s         
-    37      0.426094   8 H  s                50      0.407104  11 H  s         
+    20      1.294414   3 H  s                 9      1.210860   1 C  pz        
+    22     -0.903989   4 H  s                24     -0.904218   5 H  s         
+    30     -0.841018   6 C  s                45     -0.786567  10 C  s         
+    15      0.635606   2 C  s                35      0.437428   7 H  s         
+    37      0.426308   8 H  s                50      0.406884  11 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.126900D-01
+ Vector   24  Occ=0.000000D+00  E= 2.126938D-01
               MO Center=  9.6D-01,  5.3D-01,  2.0D-01, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -1.681220  10 C  s                30      1.656194   6 C  s         
-    52      0.998110  12 H  s                37     -0.983913   8 H  s         
-    50      0.951801  11 H  s                35     -0.939599   7 H  s         
-    17      0.446873   2 C  py               47     -0.301087  10 C  py        
-    33      0.273322   6 C  pz               16     -0.247002   2 C  px        
+    45     -1.681481  10 C  s                30      1.655963   6 C  s         
+    52      0.998265  12 H  s                37     -0.983767   8 H  s         
+    50      0.951956  11 H  s                35     -0.939457   7 H  s         
+    17      0.446899   2 C  py               47     -0.301141  10 C  py        
+    33      0.273294   6 C  pz               16     -0.246930   2 C  px        
 
- Vector   25  Occ=0.000000D+00  E= 2.549587D-01
+ Vector   25  Occ=0.000000D+00  E= 2.549629D-01
               MO Center=  4.3D-01,  2.2D-01,  2.9D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.075818   7 H  s                50     -1.052993  11 H  s         
-    37     -0.925583   8 H  s                52      0.918470  12 H  s         
-    46     -0.900119  10 C  px               32      0.808985   6 C  py        
-    22      0.713041   4 H  s                24     -0.706989   5 H  s         
-     8     -0.615018   1 C  py               33     -0.455140   6 C  pz        
+    35      1.075922   7 H  s                50     -1.052896  11 H  s         
+    37     -0.925662   8 H  s                52      0.918437  12 H  s         
+    46     -0.900020  10 C  px               32      0.809018   6 C  py        
+    22      0.713070   4 H  s                24     -0.706939   5 H  s         
+     8     -0.615166   1 C  py               33     -0.455187   6 C  pz        
 
- Vector   26  Occ=0.000000D+00  E= 2.599098D-01
+ Vector   26  Occ=0.000000D+00  E= 2.599157D-01
               MO Center= -4.1D-01, -2.4D-01,  2.1D-01, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.827061   2 C  s                 6     -1.274356   1 C  s         
-     7     -1.114244   1 C  px               30     -0.781137   6 C  s         
-    45     -0.779140  10 C  s                31      0.760485   6 C  px        
-    16     -0.725831   2 C  px                8     -0.661589   1 C  py        
-    50      0.631177  11 H  s                46      0.605339  10 C  px        
+    15      2.827112   2 C  s                 6     -1.274365   1 C  s         
+     7     -1.114331   1 C  px               30     -0.781181   6 C  s         
+    45     -0.779149  10 C  s                31      0.760459   6 C  px        
+    16     -0.725783   2 C  px                8     -0.661466   1 C  py        
+    50      0.631427  11 H  s                46      0.605522  10 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.759584D-01
+ Vector   27  Occ=0.000000D+00  E= 3.759622D-01
               MO Center=  5.2D-01,  2.0D-01,  5.2D-03, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.458789   2 C  s                16      2.303158   2 C  px        
-    30     -1.628694   6 C  s                45     -1.627561  10 C  s         
-    47      1.521140  10 C  py               32     -1.496120   6 C  py        
-    17      1.195933   2 C  py                7      0.973105   1 C  px        
-     6      0.908494   1 C  s                46     -0.901405  10 C  px        
+    15      2.458732   2 C  s                16      2.303256   2 C  px        
+    30     -1.628759   6 C  s                45     -1.627498  10 C  s         
+    47      1.521076  10 C  py               32     -1.496112   6 C  py        
+    17      1.195854   2 C  py                7      0.973125   1 C  px        
+     6      0.908541   1 C  s                46     -0.901444  10 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 4.271599D-01
+ Vector   28  Occ=0.000000D+00  E= 4.271644D-01
               MO Center=  5.4D-01,  2.1D-01, -1.7D-02, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.689781   2 C  py               31     -2.038397   6 C  px        
-    47      1.894055  10 C  py               30      1.848810   6 C  s         
-    45     -1.852994  10 C  s                16     -1.513440   2 C  px        
-    18     -0.813100   2 C  pz               37      0.812634   8 H  s         
-    52     -0.812804  12 H  s                 8     -0.777018   1 C  py        
+    17      2.689828   2 C  py               31     -2.038346   6 C  px        
+    47      1.894149  10 C  py               30      1.848684   6 C  s         
+    45     -1.853058  10 C  s                16     -1.513328   2 C  px        
+    18     -0.813103   2 C  pz               37      0.812671   8 H  s         
+    52     -0.812825  12 H  s                 8     -0.777014   1 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.471896D-01
+ Vector   29  Occ=0.000000D+00  E= 6.471929D-01
               MO Center= -4.1D-01, -3.0D-01,  8.0D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.585592   1 C  py                4     -0.428898   1 C  py        
-    27     -0.417026   6 C  px               21     -0.383650   4 H  s         
-    23      0.385047   5 H  s                43      0.350155  10 C  py        
-    31      0.334207   6 C  px                7     -0.331088   1 C  px        
-    42      0.248867  10 C  px               46     -0.249112  10 C  px        
+     8      0.585583   1 C  py                4     -0.428891   1 C  py        
+    27     -0.417038   6 C  px               21     -0.383652   4 H  s         
+    23      0.385044   5 H  s                43      0.350151  10 C  py        
+    31      0.334238   6 C  px                7     -0.331108   1 C  px        
+    42      0.248852  10 C  px               46     -0.249098  10 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.718500D-01
+              MO Center= -4.6D-01, -3.7D-01, -5.1D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.810039   1 C  px                9     -0.615529   1 C  pz        
+     3     -0.592130   1 C  px               32     -0.563527   6 C  py        
+    46     -0.544941  10 C  px               16      0.375864   2 C  px        
+    39      0.370576   9 H  s                28      0.360793   6 C  py        
+     5      0.349740   1 C  pz               42      0.343563  10 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.082325D-01
+              MO Center= -7.1D-01, -4.1D-01,  2.7D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.730343   1 C  pz                7      0.723231   1 C  px        
+     8      0.628373   1 C  py                3     -0.445606   1 C  px        
+    19      0.442042   3 H  s                14     -0.418187   2 C  pz        
+    15     -0.413954   2 C  s                 5     -0.396845   1 C  pz        
+     4     -0.370957   1 C  py               16      0.333135   2 C  px        
+
+ Vector   32  Occ=0.000000D+00  E= 7.456912D-01
+              MO Center=  3.7D-01,  7.3D-03, -3.6D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.034680   9 H  s                18      0.693959   2 C  pz        
+    16     -0.594715   2 C  px               47      0.574460  10 C  py        
+    31      0.569663   6 C  px                7     -0.533218   1 C  px        
+    14     -0.526067   2 C  pz               38     -0.523433   9 H  s         
+    43     -0.417022  10 C  py               15      0.376838   2 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.793266D-01
+              MO Center=  1.8D-01,  3.7D-02,  7.7D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.973440   1 C  pz               39     -0.556661   9 H  s         
+    18     -0.459755   2 C  pz               38      0.407733   9 H  s         
+    44      0.395901  10 C  pz                5     -0.383512   1 C  pz        
+    19      0.368655   3 H  s                28      0.330623   6 C  py        
+    36      0.313701   8 H  s                51      0.313140  12 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 7.897430D-01
+              MO Center=  6.5D-01,  2.2D-01, -1.6D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.728838  10 C  pz               48     -0.700426  10 C  pz        
+    29     -0.573664   6 C  pz               33      0.554611   6 C  pz        
+    32      0.452675   6 C  py               28     -0.443264   6 C  py        
+    17     -0.382202   2 C  py                8      0.317352   1 C  py        
+    45      0.238522  10 C  s                30     -0.236279   6 C  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.032942D-01
+              MO Center=  6.9D-01,  2.6D-01, -1.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.920383   6 C  pz               18      0.840379   2 C  pz        
+    48     -0.793820  10 C  pz               29      0.617273   6 C  pz        
+    44      0.536121  10 C  pz               47     -0.490920  10 C  py        
+    17      0.466006   2 C  py               15     -0.437614   2 C  s         
+    14     -0.381419   2 C  pz               16      0.372162   2 C  px        
+
+ Vector   36  Occ=0.000000D+00  E= 8.591183D-01
+              MO Center=  6.3D-01,  3.3D-01,  2.4D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.908457   2 C  py               47      0.888767  10 C  py        
+    31     -0.719092   6 C  px               13     -0.555286   2 C  py        
+    16     -0.531320   2 C  px               34      0.494588   7 H  s         
+    49     -0.494618  11 H  s                33     -0.450928   6 C  pz        
+    43     -0.369987  10 C  py               36      0.367044   8 H  s         
+
+ Vector   37  Occ=0.000000D+00  E= 8.625268D-01
+              MO Center= -1.0D-01, -1.1D-01,  8.8D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.187932   2 C  px                7      0.813012   1 C  px        
+    12     -0.670382   2 C  px               18     -0.645270   2 C  pz        
+    47      0.648311  10 C  py               31      0.570815   6 C  px        
+     8      0.525619   1 C  py               17      0.491847   2 C  py        
+    27     -0.355606   6 C  px               43     -0.344301  10 C  py        
+
+ Vector   38  Occ=0.000000D+00  E= 9.338898D-01
+              MO Center= -5.4D-01, -4.1D-01, -1.6D-03, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.965711   2 C  py                8     -1.693897   1 C  py        
+    30      1.384239   6 C  s                45     -1.346723  10 C  s         
+    16     -1.233157   2 C  px                7      0.959894   1 C  px        
+    24     -0.914705   5 H  s                22      0.877616   4 H  s         
+     4      0.638318   1 C  py               18     -0.631336   2 C  pz        
+
+ Vector   39  Occ=0.000000D+00  E= 9.386513D-01
+              MO Center=  2.0D-01, -5.3D-02, -3.0D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.807195   9 H  s                17     -0.734362   2 C  py        
+    16     -0.708675   2 C  px               38     -0.686314   9 H  s         
+     6     -0.580061   1 C  s                15     -0.577371   2 C  s         
+    32      0.535500   6 C  py               49      0.479329  11 H  s         
+    46      0.476749  10 C  px               34      0.456766   7 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 1.009265D+00
+              MO Center=  1.8D-01, -5.8D-03, -5.6D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.074817  10 C  px               16     -1.015065   2 C  px        
+     9     -0.972618   1 C  pz               37     -0.863721   8 H  s         
+    52     -0.861065  12 H  s                20     -0.847355   3 H  s         
+    32      0.832954   6 C  py                6     -0.734533   1 C  s         
+    35      0.658111   7 H  s                50      0.655173  11 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.053509D+00
+              MO Center= -3.1D-01, -3.2D-01, -1.8D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.050581   3 H  s                46      1.019640  10 C  px        
+    16     -0.902330   2 C  px               32      0.902441   6 C  py        
+    35      0.795416   7 H  s                50      0.792295  11 H  s         
+     6     -0.743777   1 C  s                19     -0.697766   3 H  s         
+    17     -0.612998   2 C  py                9      0.605838   1 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.067972D+00
+              MO Center=  1.4D-01,  5.6D-02,  2.3D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.280301  10 C  px               35     -1.006928   7 H  s         
+    50      1.009234  11 H  s                32     -0.974262   6 C  py        
+    37      0.919128   8 H  s                52     -0.920636  12 H  s         
+    24      0.784108   5 H  s                22     -0.776602   4 H  s         
+     8      0.676790   1 C  py               31     -0.667604   6 C  px        
+
+ Vector   43  Occ=0.000000D+00  E= 1.087203D+00
+              MO Center= -8.7D-01, -5.5D-01,  1.7D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.746334   3 H  s                24     -0.734660   5 H  s         
+    22     -0.720318   4 H  s                18      0.682076   2 C  pz        
+    23      0.622257   5 H  s                21      0.600590   4 H  s         
+    19     -0.513980   3 H  s                17      0.463065   2 C  py        
+    16      0.452929   2 C  px                5     -0.448452   1 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.090281D+00
+              MO Center= -8.5D-01, -4.7D-01,  2.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      0.993634  10 C  px               21     -0.779240   4 H  s         
+    23      0.760306   5 H  s                32     -0.701476   6 C  py        
+    22      0.616218   4 H  s                31     -0.605152   6 C  px        
+    24     -0.593425   5 H  s                37      0.579181   8 H  s         
+    52     -0.581881  12 H  s                42     -0.466129  10 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.139986D+00
+              MO Center=  1.2D+00,  5.6D-01, -5.5D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.306186  10 C  py               17      1.207638   2 C  py        
+    31     -0.929267   6 C  px               37      0.912988   8 H  s         
+    52     -0.910458  12 H  s                32      0.838938   6 C  py        
+    36     -0.728395   8 H  s                51      0.725562  12 H  s         
+    35      0.715325   7 H  s                50     -0.713478  11 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.155932D+00
+              MO Center= -3.6D-01, -2.4D-01,  1.7D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.183552   2 C  px                7      0.893853   1 C  px        
+    17      0.773299   2 C  py               22      0.727830   4 H  s         
+    24      0.729839   5 H  s                47      0.689876  10 C  py        
+    15      0.658715   2 C  s                31      0.600690   6 C  px        
+    35     -0.580102   7 H  s                 9     -0.577063   1 C  pz        
+
+ Vector   47  Occ=0.000000D+00  E= 1.226933D+00
+              MO Center=  1.9D-01,  7.7D-03, -2.5D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.813064   2 C  py               30      1.599861   6 C  s         
+    45     -1.602206  10 C  s                16     -1.578190   2 C  px        
+    31     -1.408696   6 C  px               46      1.323816  10 C  px        
+    18     -0.851747   2 C  pz               47      0.752213  10 C  py        
+    34     -0.693314   7 H  s                49      0.692410  11 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.461704D+00
+              MO Center=  1.7D-01, -2.4D-02, -9.9D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      3.431784   2 C  px                6      1.817859   1 C  s         
+    17      1.683112   2 C  py               46     -1.502957  10 C  px        
+    32     -1.299502   6 C  py               30     -1.103112   6 C  s         
+    45     -1.099825  10 C  s                18     -0.808678   2 C  pz        
+     7      0.739988   1 C  px               33      0.727867   6 C  pz        
+
+ Vector   49  Occ=0.000000D+00  E= 1.496017D+00
+              MO Center=  3.3D-01,  8.0D-02, -5.6D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.709443   6 C  s                45      1.713088  10 C  s         
+     6      1.340559   1 C  s                26     -1.105153   6 C  s         
+    41     -1.106570  10 C  s                 2     -0.728252   1 C  s         
+    18     -0.660659   2 C  pz               11     -0.523188   2 C  s         
+    37     -0.514960   8 H  s                52     -0.516065  12 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.670214D+00
+              MO Center=  7.1D-01,  3.3D-01,  7.6D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.350493   6 C  s                45     -3.339608  10 C  s         
+    17      1.808391   2 C  py               26     -1.383412   6 C  s         
+    41      1.380357  10 C  s                16     -1.022685   2 C  px        
+    31     -0.727327   6 C  px               47      0.694330  10 C  py        
+    18     -0.547357   2 C  pz               35     -0.463512   7 H  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.889487D+00
+              MO Center= -4.0D-01, -3.0D-01,  3.7D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.237176   1 C  s                16      2.735647   2 C  px        
+    30     -2.727694   6 C  s                45     -2.734053  10 C  s         
+    15      2.277275   2 C  s                 2     -1.595255   1 C  s         
+    17      1.443248   2 C  py               32     -0.957112   6 C  py        
+    47      0.867077  10 C  py               26      0.737357   6 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.081267D+00
+              MO Center= -2.0D-01, -2.4D-01, -1.1D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.449175   2 C  s                 6     -3.116399   1 C  s         
+    11     -1.872851   2 C  s                30     -1.834099   6 C  s         
+    45     -1.836315  10 C  s                 2      1.136203   1 C  s         
+     7     -0.630987   1 C  px               47      0.607908  10 C  py        
+    38     -0.520227   9 H  s                32     -0.495110   6 C  py        
 
 
  center of mass
  --------------
- x =   0.08883737 y =  -0.10812755 z =   0.04561002
+ x =   0.08883703 y =  -0.10812899 z =   0.04560457
 
  moments of inertia (a.u.)
  ------------------
-         188.980934570043         -16.004702044272          -3.872121351324
-         -16.004702044272         218.612386500859          40.411357929439
-          -3.872121351324          40.411357929439         356.377744369771
+         188.979921878679         -16.005181997211          -3.871989634592
+         -16.005181997211         218.611697007160          40.410745529979
+          -3.871989634592          40.410745529979         356.376633956479
 
      Multipole analysis of the density
      ---------------------------------
@@ -8831,19 +13372,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.381753     -1.300642     -1.300642      2.219530
-     1   0 1 0     -0.257422      1.824039      1.824039     -3.905501
-     1   0 0 1     -0.131557     -0.638916     -0.638916      1.146275
+     1   1 0 0     -0.381870     -1.300696     -1.300696      2.219522
+     1   0 1 0     -0.257232      1.824153      1.824153     -3.905537
+     1   0 0 1     -0.131599     -0.638867     -0.638867      1.146136
 
-     2   2 0 0    -19.825455    -72.670912    -72.670912    125.516369
-     2   1 1 0      1.118904     -5.090651     -5.090651     11.300207
-     2   1 0 1     -0.501456     -1.131879     -1.131879      1.762302
-     2   0 2 0    -21.197670    -63.201953    -63.201953    105.206237
-     2   0 1 1      0.355285     12.554782     12.554782    -24.754278
-     2   0 0 2    -19.932025    -20.506904    -20.506904     21.081783
+     2   2 0 0    -19.825913    -72.670955    -72.670955    125.515997
+     2   1 1 0      1.119100     -5.090689     -5.090689     11.300479
+     2   1 0 1     -0.501476     -1.131852     -1.131852      1.762229
+     2   0 2 0    -21.197729    -63.201706    -63.201706    105.205683
+     2   0 1 1      0.355189     12.554549     12.554549    -24.753908
+     2   0 0 2    -19.932024    -20.506822    -20.506822     21.081620
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -8864,28 +13466,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.342550  -1.404226   0.284384    0.001478  -0.002285  -0.010642
-   2 C       0.174118  -0.047745   0.086548    0.018256   0.017721   0.026928
-   3 H      -2.847347  -2.220112  -1.503111    0.003739   0.005585   0.011755
-   4 H      -3.837132  -0.129974   0.827795    0.006511  -0.009085  -0.002737
-   5 H      -2.273820  -2.910436   1.655435   -0.003027   0.007874  -0.007769
-   6 C       2.380394  -1.345878   0.504381   -0.052032   0.033918  -0.005032
-   7 H       2.441572  -2.853602   1.854201    0.002611   0.018716   0.006908
-   8 H       4.143172  -0.300206   0.363766    0.001195  -0.000931  -0.001357
-   9 H       0.992775  -0.402271  -2.599135    0.006405  -0.011599  -0.051772
-  10 C       0.248905   2.440746  -0.639842    0.000186  -0.058094   0.022003
-  11 H      -1.252347   3.701226  -0.130002    0.014424  -0.002619   0.013532
-  12 H       2.087463   3.352491  -0.735501    0.000255   0.000798  -0.001816
+   1 C      -2.342550  -1.404227   0.284378    0.001479  -0.002285  -0.010645
+   2 C       0.174107  -0.047752   0.086527    0.018252   0.017714   0.026927
+   3 H      -2.847341  -2.220110  -1.503114    0.003740   0.005587   0.011757
+   4 H      -3.837124  -0.129971   0.827795    0.006511  -0.009084  -0.002737
+   5 H      -2.273812  -2.910432   1.655436   -0.003027   0.007874  -0.007769
+   6 C       2.380393  -1.345873   0.504373   -0.052027   0.033924  -0.005028
+   7 H       2.441563  -2.853578   1.854209    0.002610   0.018718   0.006903
+   8 H       4.143159  -0.300202   0.363764    0.001190  -0.000934  -0.001357
+   9 H       0.992770  -0.402269  -2.599128    0.006406  -0.011600  -0.051770
+  10 C       0.248914   2.440743  -0.639834    0.000190  -0.058092   0.022000
+  11 H      -1.252334   3.701208  -0.129989    0.014426  -0.002620   0.013534
+  12 H       2.087458   3.352476  -0.735498    0.000251   0.000797  -0.001815
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     3
- neb: final energy  -156.17294664893939     
+ neb: final energy  -156.17294627311486     
  neb: running bead                     4
 
                                  NWChem DFT Module
@@ -8895,6 +13497,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -8911,9 +13523,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -8942,7 +13554,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -8954,315 +13566,572 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:     52.8
-   Time prior to 1st pass:     52.8
+   Time after variat. SCF:     11.0
+   Time prior to 1st pass:     11.0
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 216105
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.950D+05 #integrals = 8.908D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1152472
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12226574
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.61            85606916
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2948239918 -2.77D+02  9.92D-05  1.66D-05    53.4
- d= 0,ls=0.0,diis     2   -156.2948274819 -3.49D-06  2.00D-05  3.67D-07    53.6
- d= 0,ls=0.0,diis     3   -156.2948274919 -1.00D-08  1.02D-05  4.22D-07    53.9
- d= 0,ls=0.0,diis     4   -156.2948275421 -5.02D-08  3.65D-06  2.22D-08    54.2
- d= 0,ls=0.0,diis     5   -156.2948275447 -2.68D-09  1.08D-06  5.44D-09    54.5
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2948275454 -6.97D-10  2.55D-07  9.40D-11    54.8
- d= 0,ls=0.0,diis     7   -156.2948275455 -1.79D-11  1.11D-07  7.00D-12    55.1
+ d= 0,ls=0.0,diis     1   -156.2948228513 -2.77D+02  9.87D-05  1.66D-05    11.0
+ d= 0,ls=0.0,diis     2   -156.2948263292 -3.48D-06  1.94D-05  3.52D-07    11.1
+ d= 0,ls=0.0,diis     3   -156.2948263325 -3.24D-09  1.08D-05  4.58D-07    11.1
+ d= 0,ls=0.0,diis     4   -156.2948263868 -5.43D-08  3.83D-06  2.78D-08    11.1
 
 
-         Total DFT energy =     -156.294827545457
-      One electron energy =     -448.258737233370
-           Coulomb energy =      195.383251046775
-    Exchange-Corr. energy =      -24.592615847709
- Nuclear repulsion energy =      121.173274488847
+         Total DFT energy =     -156.294826386786
+      One electron energy =     -448.258750635046
+           Coulomb energy =      195.383153277020
+    Exchange-Corr. energy =      -24.592613667408
+ Nuclear repulsion energy =      121.173384638648
 
- Numeric. integr. density =       31.999977361801
+ Numeric. integr. density =       31.999977365050
 
-     Total iterative time =      2.3s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.008403D+01
+ Vector    1  Occ=2.000000D+00  E=-1.013178D+01
+              MO Center=  1.7D-01,  1.2D+00, -5.0D-01, r^2= 8.4D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.972423  10 C  s                10     -0.163390   2 C  s         
+    41      0.109700  10 C  s                45     -0.090341  10 C  s         
+    15      0.032391   2 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.013002D+01
+              MO Center=  1.4D-01, -6.7D-02,  5.9D-02, r^2= 8.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.972296   2 C  s                40      0.163494  10 C  s         
+    11      0.109956   2 C  s                15     -0.094818   2 C  s         
+    30      0.031872   6 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011170D+01
+              MO Center= -1.2D+00, -8.0D-01,  1.7D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.986041   1 C  s                 2      0.112749   1 C  s         
+     6     -0.096004   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.008402D+01
               MO Center=  1.3D+00, -7.0D-01,  4.7D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985433   6 C  s         
+    25      0.985433   6 C  s                26      0.106862   6 C  s         
+    30     -0.081642   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.249582D-01
+ Vector    5  Occ=2.000000D+00  E=-8.249619D-01
               MO Center=  1.0D-01,  5.2D-02, -6.2D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.363530   2 C  s                45      0.259946  10 C  s         
-     6      0.192987   1 C  s                11      0.168988   2 C  s         
-    10     -0.167121   2 C  s                30      0.155381   6 C  s         
+    15      0.363531   2 C  s                45      0.259949  10 C  s         
+     6      0.192978   1 C  s                11      0.168989   2 C  s         
+    10     -0.167122   2 C  s                30      0.155383   6 C  s         
+    40     -0.116059  10 C  s                41      0.115615  10 C  s         
+    26      0.097085   6 C  s                 2      0.089413   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.995421D-01
+ Vector    6  Occ=2.000000D+00  E=-6.995427D-01
               MO Center= -7.0D-01, -2.5D-01, -1.3D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.541006   1 C  s                45     -0.352554  10 C  s         
-     1     -0.177519   1 C  s                 2      0.167797   1 C  s         
+     6      0.540999   1 C  s                45     -0.352565  10 C  s         
+     1     -0.177517   1 C  s                 2      0.167795   1 C  s         
+    40      0.117456  10 C  s                13     -0.116133   2 C  py        
+    41     -0.112373  10 C  s                23      0.107196   5 H  s         
+    19      0.103934   3 H  s                12     -0.103256   2 C  px        
 
- Vector    7  Occ=2.000000D+00  E=-6.717214D-01
+ Vector    7  Occ=2.000000D+00  E=-6.717250D-01
               MO Center=  6.0D-01, -1.5D-01,  1.8D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.422441   6 C  s                45     -0.332966  10 C  s         
-    26      0.179486   6 C  s                25     -0.172318   6 C  s         
-     6     -0.163713   1 C  s                12      0.152567   2 C  px        
+    30      0.422432   6 C  s                45     -0.332960  10 C  s         
+    26      0.179486   6 C  s                25     -0.172317   6 C  s         
+     6     -0.163733   1 C  s                12      0.152575   2 C  px        
+    13     -0.125477   2 C  py               40      0.109671  10 C  s         
+    41     -0.107481  10 C  s                15      0.104377   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.246952D-01
+ Vector    8  Occ=2.000000D+00  E=-5.246976D-01
               MO Center=  3.0D-01,  2.0D-01,  4.0D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.456557   2 C  s                45     -0.271864  10 C  s         
-    30     -0.251846   6 C  s                43     -0.215153  10 C  py        
-     6     -0.173167   1 C  s         
+    15      0.456551   2 C  s                45     -0.271864  10 C  s         
+    30     -0.251843   6 C  s                43     -0.215159  10 C  py        
+     6     -0.173172   1 C  s                27     -0.134251   6 C  px        
+     3      0.130995   1 C  px               51     -0.120424  12 H  s         
+    10     -0.119152   2 C  s                49     -0.119169  11 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.692323D-01
+ Vector    9  Occ=2.000000D+00  E=-4.692347D-01
               MO Center= -8.1D-02,  2.9D-01, -1.6D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.181246  10 C  px               49     -0.171746  11 H  s         
-    43     -0.154619  10 C  py        
+    42      0.181242  10 C  px               49     -0.171746  11 H  s         
+    43     -0.154623  10 C  py                3     -0.143968   1 C  px        
+    14     -0.135087   2 C  pz               46      0.127422  10 C  px        
+    12      0.124254   2 C  px               50     -0.122633  11 H  s         
+    19      0.116985   3 H  s                 6      0.112027   1 C  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.505277D-01
+ Vector   10  Occ=2.000000D+00  E=-4.505296D-01
               MO Center=  3.8D-01, -1.6D-01,  1.6D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.220877   6 C  px               30      0.188159   6 C  s         
-    42     -0.176534  10 C  px                4      0.170398   1 C  py        
-    12     -0.158226   2 C  px        
+    27      0.220879   6 C  px               30      0.188169   6 C  s         
+    42     -0.176547  10 C  px                4      0.170389   1 C  py        
+    12     -0.158236   2 C  px               51     -0.140941  12 H  s         
+    13      0.137485   2 C  py               23     -0.128722   5 H  s         
+    43     -0.128354  10 C  py               46     -0.127115  10 C  px        
 
- Vector   11  Occ=2.000000D+00  E=-4.306993D-01
-              MO Center= -2.9D-01, -3.6D-01,  9.9D-02, r^2= 3.1D+00
+ Vector   11  Occ=2.000000D+00  E=-4.307009D-01
+              MO Center= -2.8D-01, -3.6D-01,  9.9D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.196230   6 C  py                5      0.179843   1 C  pz        
-    21      0.169639   4 H  s                 3     -0.150349   1 C  px        
+    28      0.196233   6 C  py                5      0.179832   1 C  pz        
+    21      0.169637   4 H  s                 3     -0.150351   1 C  px        
+    22      0.145001   4 H  s                13      0.142438   2 C  py        
+    44      0.140635  10 C  pz                9      0.134787   1 C  pz        
+    32      0.125943   6 C  py               34     -0.125446   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.938528D-01
+ Vector   12  Occ=2.000000D+00  E=-3.938545D-01
               MO Center= -4.0D-01, -3.5D-01, -8.2D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.273138   1 C  pz                9      0.217849   1 C  pz        
-    19     -0.192221   3 H  s                20     -0.174247   3 H  s         
-    28     -0.158061   6 C  py        
+     5      0.273144   1 C  pz                9      0.217854   1 C  pz        
+    19     -0.192227   3 H  s                20     -0.174252   3 H  s         
+    28     -0.158054   6 C  py               43     -0.133723  10 C  py        
+    49     -0.125753  11 H  s                47     -0.122230  10 C  py        
+    34      0.121496   7 H  s                35      0.121592   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.723849D-01
+ Vector   13  Occ=2.000000D+00  E=-3.723845D-01
               MO Center= -4.7D-01, -3.2D-01,  2.0D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.276536   1 C  py                8      0.223708   1 C  py        
-    23     -0.212877   5 H  s                24     -0.200849   5 H  s         
-    42      0.182419  10 C  px        
+     4      0.276542   1 C  py                8      0.223714   1 C  py        
+    23     -0.212883   5 H  s                24     -0.200855   5 H  s         
+    42      0.182414  10 C  px               21      0.144350   4 H  s         
+    51      0.143135  12 H  s                52      0.141694  12 H  s         
+    22      0.136114   4 H  s                27     -0.134572   6 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.466971D-01
+ Vector   14  Occ=2.000000D+00  E=-3.466992D-01
               MO Center=  2.4D-01, -1.0D-01,  9.0D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.270744   1 C  px               12     -0.262388   2 C  px        
-    27      0.218995   6 C  px                7      0.210766   1 C  px        
-    37      0.188451   8 H  s                16     -0.177014   2 C  px        
-    36      0.162702   8 H  s                52      0.159553  12 H  s         
-    42      0.152004  10 C  px        
+     3      0.270740   1 C  px               12     -0.262389   2 C  px        
+    27      0.218991   6 C  px                7      0.210762   1 C  px        
+    37      0.188441   8 H  s                16     -0.177014   2 C  px        
+    36      0.162694   8 H  s                52      0.159554  12 H  s         
+    42      0.152020  10 C  px               31      0.142604   6 C  px        
 
- Vector   15  Occ=2.000000D+00  E=-3.309518D-01
+ Vector   15  Occ=2.000000D+00  E=-3.309527D-01
               MO Center=  2.4D-01,  1.9D-01, -1.7D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.250733   2 C  py               44      0.229644  10 C  pz        
-    48      0.197842  10 C  pz               39     -0.196135   9 H  s         
-    17      0.184242   2 C  py               29      0.174190   6 C  pz        
+    13      0.250739   2 C  py               44      0.229641  10 C  pz        
+    48      0.197839  10 C  pz               39     -0.196126   9 H  s         
+    17      0.184246   2 C  py               29      0.174192   6 C  pz        
+    35      0.145556   7 H  s                43     -0.143728  10 C  py        
+    33      0.142898   6 C  pz               42      0.141088  10 C  px        
 
- Vector   16  Occ=2.000000D+00  E=-2.101548D-01
+ Vector   16  Occ=2.000000D+00  E=-2.101577D-01
               MO Center=  6.7D-01, -2.4D-01,  1.6D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.317272   6 C  pz               18      0.310360   2 C  pz        
-    29      0.276604   6 C  pz               14      0.271562   2 C  pz        
-    32      0.231711   6 C  py               39      0.231936   9 H  s         
-    28      0.211365   6 C  py               48     -0.202085  10 C  pz        
-    44     -0.184626  10 C  pz        
+    33      0.317261   6 C  pz               18      0.310361   2 C  pz        
+    29      0.276596   6 C  pz               14      0.271567   2 C  pz        
+    32      0.231711   6 C  py               39      0.231935   9 H  s         
+    28      0.211366   6 C  py               48     -0.202090  10 C  pz        
+    44     -0.184632  10 C  pz               38      0.119532   9 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 4.195576D-02
+ Vector   17  Occ=0.000000D+00  E= 4.195926D-02
               MO Center=  4.5D-01, -3.7D-01, -3.2D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.648718   2 C  pz               39      0.521581   9 H  s         
-    33     -0.501693   6 C  pz               20      0.418164   3 H  s         
-    14      0.356564   2 C  pz               32     -0.321201   6 C  py        
-    29     -0.244249   6 C  pz               17      0.187688   2 C  py        
-    28     -0.169016   6 C  py               50     -0.157516  11 H  s         
+    18      0.648737   2 C  pz               39      0.521454   9 H  s         
+    33     -0.501720   6 C  pz               20      0.418145   3 H  s         
+    14      0.356570   2 C  pz               32     -0.321223   6 C  py        
+    29     -0.244264   6 C  pz               17      0.187693   2 C  py        
+    28     -0.169020   6 C  py               50     -0.157582  11 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 5.337803D-02
+ Vector   18  Occ=0.000000D+00  E= 5.337083D-02
               MO Center=  7.9D-02,  6.5D-01, -9.9D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.038984   9 H  s                45     -0.896397  10 C  s         
-    48      0.627715  10 C  pz               50      0.436352  11 H  s         
-     6     -0.300774   1 C  s                44      0.276730  10 C  pz        
-    22      0.255095   4 H  s                30     -0.240340   6 C  s         
-    46      0.194759  10 C  px               20      0.190017   3 H  s         
+    39      1.039045   9 H  s                45     -0.896378  10 C  s         
+    48      0.627710  10 C  pz               50      0.436324  11 H  s         
+     6     -0.300768   1 C  s                44      0.276733  10 C  pz        
+    22      0.255054   4 H  s                30     -0.240295   6 C  s         
+    46      0.194764  10 C  px               20      0.190065   3 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.350775D-01
+ Vector   19  Occ=0.000000D+00  E= 1.350780D-01
               MO Center=  1.9D-01, -5.6D-02,  1.5D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.310115   1 C  s                52     -1.014553  12 H  s         
-    24     -0.926548   5 H  s                45      0.669710  10 C  s         
-    37     -0.665234   8 H  s                30      0.573937   6 C  s         
-    22     -0.530348   4 H  s                31      0.475239   6 C  px        
-    46      0.465219  10 C  px               35     -0.451643   7 H  s         
+     6      1.310108   1 C  s                52     -1.014587  12 H  s         
+    24     -0.926535   5 H  s                45      0.669759  10 C  s         
+    37     -0.665226   8 H  s                30      0.573933   6 C  s         
+    22     -0.530361   4 H  s                31      0.475231   6 C  px        
+    46      0.465227  10 C  px               35     -0.451630   7 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.682169D-01
+ Vector   20  Occ=0.000000D+00  E= 1.682154D-01
               MO Center= -2.7D-01,  6.3D-01, -6.3D-02, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.080497  11 H  s                22      0.877599   4 H  s         
-    52     -0.857342  12 H  s                46      0.814959  10 C  px        
-     7      0.725489   1 C  px                6     -0.560931   1 C  s         
-    48     -0.475243  10 C  pz               20      0.446289   3 H  s         
-    35      0.446513   7 H  s                37     -0.432248   8 H  s         
+    50      1.080630  11 H  s                22      0.877640   4 H  s         
+    52     -0.857268  12 H  s                46      0.814969  10 C  px        
+     7      0.725474   1 C  px                6     -0.560863   1 C  s         
+    48     -0.475284  10 C  pz               20      0.446240   3 H  s         
+    35      0.446378   7 H  s                37     -0.432174   8 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.725897D-01
+ Vector   21  Occ=0.000000D+00  E= 1.725888D-01
               MO Center= -3.5D-01, -7.5D-01,  5.7D-01, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22     -1.050764   4 H  s                24      0.966133   5 H  s         
-     8      0.956185   1 C  py               35      0.900947   7 H  s         
-    37     -0.672776   8 H  s                32      0.587769   6 C  py        
-     6      0.461327   1 C  s                33     -0.365130   6 C  pz        
-    47      0.329063  10 C  py                4      0.256312   1 C  py        
+    22     -1.050684   4 H  s                24      0.966098   5 H  s         
+     8      0.956161   1 C  py               35      0.900992   7 H  s         
+    37     -0.672800   8 H  s                32      0.587771   6 C  py        
+     6      0.461362   1 C  s                33     -0.365151   6 C  pz        
+    47      0.329009  10 C  py                4      0.256307   1 C  py        
 
- Vector   22  Occ=0.000000D+00  E= 1.844299D-01
+ Vector   22  Occ=0.000000D+00  E= 1.844264D-01
               MO Center= -6.6D-01,  3.3D-01, -1.9D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.676866   1 C  s                45     -1.217841  10 C  s         
-    50      1.220144  11 H  s                20     -0.998818   3 H  s         
-    24     -0.664512   5 H  s                47     -0.617370  10 C  py        
-    52      0.616815  12 H  s                22     -0.526626   4 H  s         
-    48     -0.358608  10 C  pz               30     -0.337983   6 C  s         
+     6      1.676840   1 C  s                45     -1.217936  10 C  s         
+    50      1.220104  11 H  s                20     -0.998777   3 H  s         
+    24     -0.664553   5 H  s                47     -0.617364  10 C  py        
+    52      0.616964  12 H  s                22     -0.526677   4 H  s         
+    48     -0.358594  10 C  pz               30     -0.337789   6 C  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.029973D-01
+ Vector   23  Occ=0.000000D+00  E= 2.029991D-01
               MO Center=  1.3D+00, -1.6D-01,  4.0D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.830030   6 C  s                45     -1.250751  10 C  s         
-    37     -1.206814   8 H  s                35     -1.044668   7 H  s         
-    52      0.760789  12 H  s                 6     -0.594383   1 C  s         
-    50      0.548248  11 H  s                31      0.390135   6 C  px        
-    15      0.384218   2 C  s                16     -0.350673   2 C  px        
+    30      1.830002   6 C  s                45     -1.250709  10 C  s         
+    37     -1.206793   8 H  s                35     -1.044697   7 H  s         
+    52      0.760770  12 H  s                 6     -0.594557   1 C  s         
+    50      0.548120  11 H  s                31      0.390162   6 C  px        
+    15      0.384447   2 C  s                16     -0.350702   2 C  px        
 
- Vector   24  Occ=0.000000D+00  E= 2.106429D-01
+ Vector   24  Occ=0.000000D+00  E= 2.106430D-01
               MO Center= -1.2D+00, -7.5D-01, -2.1D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.500777   3 H  s                 9      1.303634   1 C  pz        
-    22     -0.904217   4 H  s                24     -0.746423   5 H  s         
-    15      0.632727   2 C  s                30     -0.536497   6 C  s         
-    45     -0.495352  10 C  s                18     -0.387061   2 C  pz        
-     5      0.335244   1 C  pz               50      0.318246  11 H  s         
+    20      1.500746   3 H  s                 9      1.303621   1 C  pz        
+    22     -0.904230   4 H  s                24     -0.746432   5 H  s         
+    15      0.632725   2 C  s                30     -0.536830   6 C  s         
+    45     -0.495103  10 C  s                18     -0.387039   2 C  pz        
+     5      0.335239   1 C  pz               50      0.318104  11 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.425252D-01
+ Vector   25  Occ=0.000000D+00  E= 2.425244D-01
               MO Center=  2.0D-01, -1.9D-01,  3.5D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.971715   5 H  s                35     -0.934665   7 H  s         
-    52     -0.898675  12 H  s                46      0.876234  10 C  px        
-    50      0.862776  11 H  s                37      0.786755   8 H  s         
-    22     -0.692021   4 H  s                 7     -0.682504   1 C  px        
-    32     -0.595606   6 C  py                6     -0.575571   1 C  s         
+    24      0.971744   5 H  s                35     -0.934663   7 H  s         
+    52     -0.898669  12 H  s                46      0.876202  10 C  px        
+    50      0.862692  11 H  s                37      0.786763   8 H  s         
+    22     -0.692002   4 H  s                 7     -0.682548   1 C  px        
+    32     -0.595594   6 C  py                6     -0.575636   1 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.649187D-01
+ Vector   26  Occ=0.000000D+00  E= 2.649172D-01
               MO Center= -3.5D-01, -2.3D-01,  1.3D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.932003   2 C  s                 6     -1.141225   1 C  s         
-     7     -0.985299   1 C  px               45     -0.958607  10 C  s         
-    47      0.898006  10 C  py                8     -0.785748   1 C  py        
-    30     -0.776447   6 C  s                16     -0.743538   2 C  px        
-    35      0.626014   7 H  s                31      0.549948   6 C  px        
+    15      2.931981   2 C  s                 6     -1.141151   1 C  s         
+     7     -0.985253   1 C  px               45     -0.958650  10 C  s         
+    47      0.898068  10 C  py                8     -0.785751   1 C  py        
+    30     -0.776488   6 C  s                16     -0.743516   2 C  px        
+    35      0.626040   7 H  s                31      0.549898   6 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.594432D-01
+ Vector   27  Occ=0.000000D+00  E= 3.594421D-01
               MO Center=  3.2D-01,  2.1D-01, -6.9D-02, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.971037   2 C  py               45     -1.803765  10 C  s         
-    47      1.666348  10 C  py               16      1.522861   2 C  px        
-    32     -1.296942   6 C  py               15      1.230328   2 C  s         
-     7      1.173679   1 C  px                6      1.069518   1 C  s         
-    37      1.023462   8 H  s                35     -1.009603   7 H  s         
+    17      1.971045   2 C  py               45     -1.803652  10 C  s         
+    47      1.666283  10 C  py               16      1.522820   2 C  px        
+    32     -1.296969   6 C  py               15      1.230102   2 C  s         
+     7      1.173722   1 C  px                6      1.069537   1 C  s         
+    37      1.023541   8 H  s                35     -1.009679   7 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.388141D-01
+ Vector   28  Occ=0.000000D+00  E= 4.388202D-01
               MO Center=  9.9D-01, -4.9D-01,  3.4D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.799140   6 C  s                16     -2.481377   2 C  px        
-    31     -2.465982   6 C  px               15     -2.029916   2 C  s         
-    17      1.691838   2 C  py               32      1.097361   6 C  py        
-    18     -1.015574   2 C  pz               46      0.891515  10 C  px        
-     8     -0.859492   1 C  py               33     -0.842796   6 C  pz        
+    30      2.799291   6 C  s                16     -2.481462   2 C  px        
+    31     -2.466068   6 C  px               15     -2.030185   2 C  s         
+    17      1.691765   2 C  py               32      1.097403   6 C  py        
+    18     -1.015603   2 C  pz               46      0.891493  10 C  px        
+     8     -0.859489   1 C  py               33     -0.842896   6 C  pz        
 
- Vector   29  Occ=0.000000D+00  E= 6.438566D-01
+ Vector   29  Occ=0.000000D+00  E= 6.438556D-01
               MO Center= -5.4D-01,  7.3D-02, -1.3D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.616054   1 C  py               46     -0.578993  10 C  px        
-     4     -0.466256   1 C  py               42      0.444518  10 C  px        
-    23      0.388681   5 H  s                 9     -0.378339   1 C  pz        
-    47     -0.346808  10 C  py               15     -0.319826   2 C  s         
-    43      0.305336  10 C  py               51      0.301583  12 H  s         
+     8      0.616005   1 C  py               46     -0.578979  10 C  px        
+     4     -0.466250   1 C  py               42      0.444524  10 C  px        
+    23      0.388674   5 H  s                 9     -0.378323   1 C  pz        
+    47     -0.346817  10 C  py               15     -0.319851   2 C  s         
+    43      0.305340  10 C  py               51      0.301588  12 H  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.821187D-01
+              MO Center= -2.5D-01, -4.0D-01,  3.1D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.877563   1 C  px                3     -0.635593   1 C  px        
+    16      0.544084   2 C  px               46     -0.509028  10 C  px        
+    32     -0.486278   6 C  py               47      0.368232  10 C  py        
+     9     -0.326750   1 C  pz               43     -0.313428  10 C  py        
+     6      0.308598   1 C  s                34     -0.299128   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.185893D-01
+              MO Center= -2.8D-01, -4.4D-01,  3.1D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.645401   1 C  py                9      0.617441   1 C  pz        
+     7      0.571835   1 C  px               16      0.463563   2 C  px        
+    14     -0.386696   2 C  pz                3     -0.378180   1 C  px        
+    48      0.376701  10 C  pz               19      0.374154   3 H  s         
+    33      0.375174   6 C  pz                5     -0.359331   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.293299D-01
+              MO Center=  2.2D-01,  2.5D-01, -1.5D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.864462  10 C  py               16     -0.671472   2 C  px        
+     9      0.537710   1 C  pz               15      0.511879   2 C  s         
+    43     -0.489121  10 C  py               29     -0.469517   6 C  pz        
+     7     -0.460246   1 C  px               44      0.456673  10 C  pz        
+    30      0.407848   6 C  s                33      0.400819   6 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.818893D-01
+              MO Center=  3.2D-01,  3.2D-01, -9.3D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.841489  10 C  pz               47      0.783364  10 C  py        
+    18     -0.758880   2 C  pz               33      0.688948   6 C  pz        
+    44     -0.645611  10 C  pz               29     -0.549892   6 C  pz        
+     8     -0.469647   1 C  py               30      0.446297   6 C  s         
+    16     -0.376745   2 C  px               17      0.336418   2 C  py        
+
+ Vector   34  Occ=0.000000D+00  E= 7.992151D-01
+              MO Center=  1.2D-01,  3.5D-01, -3.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.020130   2 C  pz                9     -0.887691   1 C  pz        
+    39      0.754783   9 H  s                16      0.710665   2 C  px        
+    30     -0.649624   6 C  s                38     -0.559279   9 H  s         
+    45      0.546415  10 C  s                32      0.444759   6 C  py        
+    51     -0.421340  12 H  s                 7     -0.401872   1 C  px        
+
+ Vector   35  Occ=0.000000D+00  E= 8.128954D-01
+              MO Center=  5.8D-01,  3.2D-02,  1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.627449  10 C  pz               16      0.615546   2 C  px        
+    47     -0.593590  10 C  py               30     -0.583965   6 C  s         
+    39     -0.537852   9 H  s                33      0.525443   6 C  pz        
+    17     -0.493750   2 C  py               29     -0.474133   6 C  pz        
+    28     -0.468504   6 C  py               44      0.466312  10 C  pz        
+
+ Vector   36  Occ=0.000000D+00  E= 8.607272D-01
+              MO Center=  3.7D-01, -4.2D-01,  3.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.038657   2 C  py               18     -0.901299   2 C  pz        
+    47      0.825539  10 C  py               34      0.585469   7 H  s         
+     7      0.555583   1 C  px               13     -0.527825   2 C  py        
+    14      0.491607   2 C  pz               31     -0.440248   6 C  px        
+    45     -0.439440  10 C  s                39     -0.382958   9 H  s         
+
+ Vector   37  Occ=0.000000D+00  E= 8.676734D-01
+              MO Center=  5.5D-01, -3.4D-01,  3.0D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.902630   2 C  px                7      0.743038   1 C  px        
+    12     -0.683797   2 C  px               36     -0.575966   8 H  s         
+    31      0.569110   6 C  px               17      0.467812   2 C  py        
+    48     -0.416301  10 C  pz               27     -0.388582   6 C  px        
+    33      0.382735   6 C  pz               39     -0.341010   9 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.097679D-01
+              MO Center= -2.9D-01, -2.0D-01, -1.9D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.581884   2 C  py                8     -1.227345   1 C  py        
+    48     -0.720445  10 C  pz               30      0.710335   6 C  s         
+    22      0.674910   4 H  s                16     -0.670600   2 C  px        
+    45     -0.654495  10 C  s                 7      0.644425   1 C  px        
+     9     -0.617096   1 C  pz               39     -0.596358   9 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.794440D-01
+              MO Center=  5.3D-01,  4.4D-01, -3.5D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.275180  10 C  px               16     -1.135531   2 C  px        
+    52     -1.003093  12 H  s                37     -0.772905   8 H  s         
+     6     -0.734904   1 C  s                32      0.675486   6 C  py        
+    39      0.661098   9 H  s                18      0.572846   2 C  pz        
+    31      0.571940   6 C  px               42     -0.564103  10 C  px        
+
+ Vector   40  Occ=0.000000D+00  E= 1.003014D+00
+              MO Center= -7.0D-01, -4.9D-01, -1.9D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     -1.118889   1 C  pz                8      1.065236   1 C  py        
+    24      1.001592   5 H  s                17     -0.815321   2 C  py        
+    20     -0.796297   3 H  s                45      0.769787  10 C  s         
+     7     -0.698034   1 C  px               46      0.637389  10 C  px        
+     5      0.604782   1 C  pz               18      0.579914   2 C  pz        
+
+ Vector   41  Occ=0.000000D+00  E= 1.025922D+00
+              MO Center= -1.1D-01,  5.6D-01,  5.7D-02, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.069209  11 H  s                46      0.955809  10 C  px        
+    32      0.852399   6 C  py               16     -0.846298   2 C  px        
+    49     -0.724817  11 H  s                35      0.631603   7 H  s         
+    18     -0.599266   2 C  pz                6     -0.571236   1 C  s         
+    52     -0.568079  12 H  s                17     -0.483406   2 C  py        
+
+ Vector   42  Occ=0.000000D+00  E= 1.065114D+00
+              MO Center=  2.6D-01, -2.1D-01,  2.1D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -1.125410   8 H  s                32      1.045005   6 C  py        
+    35      0.989911   7 H  s                22      0.872888   4 H  s         
+    46     -0.869155  10 C  px               31      0.808843   6 C  px        
+    50     -0.760962  11 H  s                52      0.732438  12 H  s         
+     8     -0.682341   1 C  py               20     -0.565304   3 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.079528D+00
+              MO Center= -5.2D-01, -5.2D-01, -9.7D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.056368   3 H  s                22     -0.815253   4 H  s         
+    37     -0.771649   8 H  s                35      0.676640   7 H  s         
+    19     -0.667872   3 H  s                21      0.643050   4 H  s         
+    32      0.577724   6 C  py               33     -0.524531   6 C  pz        
+    39     -0.524662   9 H  s                 9      0.517024   1 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.091830D+00
+              MO Center= -8.1D-01, -7.1D-01,  2.3D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.909993   5 H  s                24     -0.771719   5 H  s         
+    46      0.751231  10 C  px               21     -0.498826   4 H  s         
+    31     -0.497013   6 C  px               32     -0.491982   6 C  py        
+    19     -0.402511   3 H  s                20      0.398197   3 H  s         
+    22      0.393014   4 H  s                51     -0.353287  12 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.137846D+00
+              MO Center= -5.9D-01,  2.9D-01,  4.9D-03, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.236828   2 C  py               47      1.126628  10 C  py        
+    52     -0.825597  12 H  s                24      0.803596   5 H  s         
+    50     -0.798585  11 H  s                49      0.669032  11 H  s         
+    46      0.575804  10 C  px               16     -0.572566   2 C  px        
+    30      0.574308   6 C  s                22      0.533960   4 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.140239D+00
+              MO Center=  5.8D-01, -2.2D-01,  2.0D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.007059   6 C  px               35     -0.994072   7 H  s         
+    47     -0.785892  10 C  py               24      0.752810   5 H  s         
+    17     -0.723798   2 C  py               37     -0.725685   8 H  s         
+    32     -0.679734   6 C  py               51     -0.638506  12 H  s         
+    52      0.637143  12 H  s                16      0.625626   2 C  px        
+
+ Vector   47  Occ=0.000000D+00  E= 1.218479D+00
+              MO Center=  2.4D-01,  3.4D-01, -2.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      3.078483   2 C  px               30     -1.896293   6 C  s         
+    31      1.154067   6 C  px               45      1.158244  10 C  s         
+    46     -1.139906  10 C  px               17     -1.096846   2 C  py        
+    15      0.866516   2 C  s                 6      0.855012   1 C  s         
+    18      0.814511   2 C  pz               12     -0.662807   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.460565D+00
+              MO Center=  4.0D-01, -4.4D-01,  1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.609831   6 C  s                16     -1.716288   2 C  px        
+    26     -1.231491   6 C  s                11     -0.823277   2 C  s         
+    45      0.822799  10 C  s                37     -0.745184   8 H  s         
+     2     -0.674432   1 C  s                 7     -0.643926   1 C  px        
+    32      0.619400   6 C  py               15      0.560381   2 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.495029D+00
+              MO Center=  7.5D-01, -5.1D-01,  2.2D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.461131   2 C  py               45     -2.417574  10 C  s         
+    32     -1.951981   6 C  py               16      1.757841   2 C  px        
+     6      1.679520   1 C  s                18     -1.560667   2 C  pz        
+    31     -1.423104   6 C  px               30      1.132956   6 C  s         
+    33      1.040982   6 C  pz               35     -0.902729   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.761697D+00
+              MO Center=  1.9D-01,  3.5D-01, -1.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      3.120702  10 C  s                 6      2.373242   1 C  s         
+    41     -1.527563  10 C  s                30     -1.517249   6 C  s         
+    15     -1.329155   2 C  s                 2     -0.980653   1 C  s         
+    16      0.945809   2 C  px               26      0.786696   6 C  s         
+    47     -0.613942  10 C  py               52     -0.612496  12 H  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.829683D+00
+              MO Center=  4.3D-01, -6.9D-02,  1.3D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.661789   2 C  s                30     -3.652470   6 C  s         
+    45     -2.570400  10 C  s                16      1.874331   2 C  px        
+    11     -1.579365   2 C  s                 6      1.155850   1 C  s         
+    26      1.011001   6 C  s                32     -0.904464   6 C  py        
+    31      0.781085   6 C  px               41      0.730522  10 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.041936D+00
+              MO Center= -6.6D-01, -2.8D-01, -8.2D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.678407   1 C  s                15     -2.437139   2 C  s         
+    45     -2.101162  10 C  s                17      1.672294   2 C  py        
+     2     -1.651651   1 C  s                16      1.368894   2 C  px        
+    41      0.981342  10 C  s                11      0.954177   2 C  s         
+     7      0.899461   1 C  px               30      0.884053   6 C  s         
 
 
  center of mass
  --------------
- x =   0.13157609 y =  -0.18568274 z =   0.07039643
+ x =   0.13158173 y =  -0.18568513 z =   0.07039286
 
  moments of inertia (a.u.)
  ------------------
-         198.228235451446         -21.628303885819         -15.100614876423
-         -21.628303885819         231.832072655510          60.900458403118
-         -15.100614876423          60.900458403118         344.375681156378
+         198.228268733622         -21.628465200737         -15.101329028667
+         -21.628465200737         231.831742903438          60.900418906851
+         -15.101329028667          60.900418906851         344.374507263192
 
      Multipole analysis of the density
      ---------------------------------
@@ -9271,19 +14140,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.250027     -1.779722     -1.779722      3.309416
-     1   0 1 0      0.140620      3.011933      3.011933     -5.883246
-     1   0 0 1     -0.050013     -0.914185     -0.914185      1.778357
+     1   1 0 0     -0.249958     -1.779759     -1.779759      3.309560
+     1   0 1 0      0.140543      3.011925      3.011925     -5.883308
+     1   0 0 1     -0.049984     -0.914125     -0.914125      1.778265
 
-     2   2 0 0    -19.534596    -71.244683    -71.244683    122.954770
-     2   1 1 0      0.661832     -6.899480     -6.899480     14.460792
-     2   1 0 1     -0.259218     -4.579636     -4.579636      8.900055
-     2   0 2 0    -19.446668    -60.601247    -60.601247    101.755827
-     2   0 1 1     -0.036423     19.026419     19.026419    -38.089260
-     2   0 0 2    -20.882183    -26.307416    -26.307416     31.732649
+     2   2 0 0    -19.534337    -71.244346    -71.244346    122.954354
+     2   1 1 0      0.661728     -6.899554     -6.899554     14.460836
+     2   1 0 1     -0.259227     -4.579818     -4.579818      8.900409
+     2   0 2 0    -19.446571    -60.601108    -60.601108    101.755646
+     2   0 1 1     -0.036375     19.026378     19.026378    -38.089132
+     2   0 0 2    -20.882111    -26.307493    -26.307493     31.732875
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -9304,43 +14234,69 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.284809  -1.505297   0.315985   -0.004449  -0.005092  -0.006169
-   2 C       0.255685  -0.193807   0.142927   -0.012709   0.040163  -0.067872
-   3 H      -2.894895  -2.134375  -1.527579    0.003746   0.002911   0.011859
-   4 H      -3.722315  -0.236234   1.036360    0.006152  -0.006315  -0.003011
-   5 H      -2.202742  -3.134902   1.546909   -0.002457   0.006577  -0.004413
-   6 C       2.388822  -1.322382   0.885884   -0.003759  -0.004192  -0.017424
-   7 H       2.389772  -2.953959   2.089893    0.000440   0.015281   0.006262
-   8 H       4.182338  -0.335061   0.744678   -0.000956  -0.000357  -0.000177
-   9 H       0.384965   0.688788  -2.933172    0.021665  -0.081228  -0.010034
-  10 C       0.319145   2.268835  -0.982908   -0.021655   0.030281   0.075574
-  11 H      -1.085470   3.595584  -0.308888    0.014441   0.000787   0.020041
-  12 H       2.184707   3.142824  -1.041170   -0.000460   0.001185  -0.004638
+   1 C      -2.284800  -1.505295   0.315976   -0.004448  -0.005090  -0.006170
+   2 C       0.255708  -0.193837   0.142906   -0.012692   0.040146  -0.067866
+   3 H      -2.894903  -2.134373  -1.527583    0.003746   0.002911   0.011860
+   4 H      -3.722310  -0.236235   1.036368    0.006150  -0.006315  -0.003010
+   5 H      -2.202739  -3.134902   1.546901   -0.002457   0.006576  -0.004412
+   6 C       2.388819  -1.322368   0.885901   -0.003768  -0.004185  -0.017425
+   7 H       2.389765  -2.953945   2.089887    0.000440   0.015284   0.006261
+   8 H       4.182327  -0.335065   0.744690   -0.000959  -0.000360  -0.000177
+   9 H       0.384955   0.688776  -2.933180    0.021664  -0.081228  -0.010034
+  10 C       0.319145   2.268835  -0.982914   -0.021650   0.030283   0.075570
+  11 H      -1.085470   3.595600  -0.308851    0.014436   0.000792   0.020042
+  12 H       2.184705   3.142821  -1.041183   -0.000461   0.001184  -0.004637
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     4
- neb: final energy  -156.29482754545685     
- neb: sum0,sum0_old=   4.0759521808482316E-002   4.1788267983704476E-002                    1 T   1.0000000000000002E-002
+ neb: final energy  -156.29482638678550     
+ neb: sum0a,sum0b,sum0,sum0_old=   4.1777606360406706E-002   4.0748365839049894E-002   4.0748365839049894E-002   4.1777606360406706E-002                    1 T   1.0000000000000002E-002
+ neb: imax,Gmax=                  114   6.4618261934647939E-002
 
  neb: Path Energy #                    4
- ----------------------------
- neb:                     1  -156.37324321641793     
- neb:                     2  -156.29507732991846     
- neb:                     3  -156.17294664893939     
- neb:                     4  -156.29482754545685     
- neb:                     5  -156.37324274043999     
+ neb: ----------------------------
+ neb:                     1  -156.37324303475660     
+ neb:                     2  -156.29508101714850     
+ neb:                     3  -156.17294627311486     
+ neb:                     4  -156.29482638678550     
+ neb:                     5  -156.37324255931964     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.156E+03                                            *                               
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                 *                                          *          
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb: -0.156E+03 *                                                                         *
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.300E+01                            0.500E+01
+ neb:                                            Path
 
-
- XYZ FILE for bead_list:bead_list                                         
+ XYZ FILE for bead_list:bead                                              
  ------------------------------------------
                    12
- energy=  -156.37324321641793     
+energy=   -156.373243
 C          -1.300280   -0.634751    0.116911
 C           0.005174    0.129343    0.001902
 H          -1.454897   -1.265552   -0.768832
@@ -9354,49 +14310,49 @@ C           0.058497    1.462640    0.021371
 H          -0.837380    2.067801    0.121336
 H           0.999949    1.996997   -0.061952
                    12
- energy=  -156.29507732991846     
-C          -1.269592   -0.689114    0.134249
-C           0.046904    0.054512    0.028243
-H          -1.480841   -1.219825   -0.782569
-H          -2.091360   -0.013031    0.327503
-H          -1.241266   -1.421245    0.933124
-C           1.251211   -0.722099    0.061224
-H           1.319337   -1.455551    0.854446
-H           2.171006   -0.140399   -0.009250
-H           0.851072   -0.789107   -1.202428
-C           0.095319    1.376646   -0.158394
-H          -0.749484    2.012986    0.024780
-H           1.052819    1.884376   -0.227375
+energy=   -156.295081
+C          -1.269588   -0.689116    0.134239
+C           0.046895    0.054531    0.028217
+H          -1.480841   -1.219829   -0.782567
+H          -2.091356   -0.013033    0.327502
+H          -1.241263   -1.421244    0.933128
+C           1.251201   -0.722106    0.061194
+H           1.319340   -1.455541    0.854479
+H           2.171009   -0.140401   -0.009249
+H           0.851066   -0.789099   -1.202419
+C           0.095325    1.376645   -0.158375
+H          -0.749474    2.012975    0.024777
+H           1.052814    1.884371   -0.227373
                    12
- energy=  -156.17294664893939     
-C          -1.239624   -0.743084    0.150489
-C           0.092139   -0.025266    0.045799
-H          -1.506751   -1.174832   -0.795412
-H          -2.030522   -0.068779    0.438050
-H          -1.203253   -1.540136    0.876018
-C           1.259650   -0.712208    0.266907
-H           1.292024   -1.510060    0.981200
-H           2.192471   -0.158862    0.192497
-H           0.525354   -0.212873   -1.375403
-C           0.131715    1.291587   -0.338590
-H          -0.662713    1.958604   -0.068794
-H           1.104637    1.774061   -0.389210
+energy=   -156.172946
+C          -1.239623   -0.743085    0.150486
+C           0.092133   -0.025269    0.045788
+H          -1.506747   -1.174831   -0.795413
+H          -2.030518   -0.068777    0.438050
+H          -1.203249   -1.540133    0.876019
+C           1.259649   -0.712205    0.266902
+H           1.292019   -1.510048    0.981205
+H           2.192464   -0.158860    0.192496
+H           0.525351   -0.212872   -1.375399
+C           0.131719    1.291585   -0.338585
+H          -0.662706    1.958594   -0.068787
+H           1.104635    1.774053   -0.389209
                    12
- energy=  -156.29482754545685     
-C          -1.209069   -0.796569    0.167212
-C           0.135303   -0.102558    0.075634
-H          -1.531912   -1.129462   -0.808360
-H          -1.969764   -0.125009    0.548418
-H          -1.165640   -1.658918    0.818589
-C           1.264109   -0.699774    0.468789
-H           1.264612   -1.563167    1.105923
-H           2.213197   -0.177307    0.394067
-H           0.203715    0.364491   -1.552167
-C           0.168884    1.200615   -0.520132
-H          -0.574406    1.902700   -0.163456
-H           1.156097    1.663110   -0.550963
+energy=   -156.294826
+C          -1.209064   -0.796568    0.167207
+C           0.135315   -0.102574    0.075622
+H          -1.531916   -1.129461   -0.808362
+H          -1.969761   -0.125010    0.548422
+H          -1.165639   -1.658918    0.818584
+C           1.264108   -0.699767    0.468799
+H           1.264609   -1.563160    1.105920
+H           2.213191   -0.177309    0.394073
+H           0.203709    0.364484   -1.552171
+C           0.168884    1.200616   -0.520135
+H          -0.574406    1.902709   -0.163437
+H           1.156096    1.663108   -0.550970
                    12
- energy=  -156.37324274043999     
+energy=   -156.373243
 C          -1.178322   -0.851261    0.183347
 C           0.178548   -0.178682    0.094844
 H          -1.557872   -1.083366   -0.820835
@@ -9410,14 +14366,14 @@ C           0.205069    1.115551   -0.696073
 H          -0.484929    1.848265   -0.256349
 H           1.208645    1.550506   -0.716648
 
- neb: imax,Gmax=                  114   6.4624009789890274E-002
       
      NEB Method
-     algorithm      =         0
+     algorithm      =         3 (QN Fixed Point - Damped Verlet)
      maxiter        =         5
      nbeads         =         5
      nhist          =        10
      natoms         =        12
+     system type    =         0
      stepsize       = 0.100E-01
      trust          = 0.100E+00
      kbeads         = 0.100E-02
@@ -9425,17 +14381,20 @@ H           1.208645    1.550506   -0.716648
      Grms tolerance = 0.300E-03
      Xmax tolerance = 0.180E-03
      Xrms tolerance = 0.120E-03
+     First Replica  = frozen
+     Last Replica   = frozen
       
 
      Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
      ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb    4    -156.284066    -156.295077    -156.373243    -156.172947  0.64624  0.01122  0.00057  0.01564    808.1
-                                                       ok           
+@neb    4    -156.284067    -156.295081    -156.373243    -156.172946  0.06462  0.01505  0.00077  0.00156     11.5
+                                                                    
 
- neb: iteration #                    5                    5
+ it,converged=                    4 F
+ neb: iteration #                    5
  neb: using fixed point
- neb: |<s|s>|,<g|s>=  0.23666478950773601       0.20447347880634006     
- neb: running internal beads
+ neb: |<s|s>|,<g|s>=  0.23617266167495427       0.20413928087602512     
+ neb: taking fixed point step, running internal beads
  neb: running bead                     2
 
                                  NWChem DFT Module
@@ -9445,6 +14404,16 @@ H           1.208645    1.550506   -0.716648
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -9461,9 +14430,9 @@ H           1.208645    1.550506   -0.716648
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -9492,7 +14461,7 @@ H           1.208645    1.550506   -0.716648
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -9504,315 +14473,572 @@ H           1.208645    1.550506   -0.716648
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:     55.8
-   Time prior to 1st pass:     55.8
+   Time after variat. SCF:     11.7
+   Time prior to 1st pass:     11.7
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 216103
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.948D+05 #integrals = 8.850D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1152461
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12226574
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.61            85606916
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2956817184 -2.77D+02  1.06D-04  1.89D-05    56.4
- d= 0,ls=0.0,diis     2   -156.2956856896 -3.97D-06  2.28D-05  4.70D-07    56.7
- d= 0,ls=0.0,diis     3   -156.2956857061 -1.64D-08  1.08D-05  4.96D-07    57.0
- d= 0,ls=0.0,diis     4   -156.2956857667 -6.06D-08  3.38D-06  1.55D-08    57.3
- d= 0,ls=0.0,diis     5   -156.2956857684 -1.70D-09  1.17D-06  5.63D-09    57.6
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2956857691 -7.30D-10  2.76D-07  1.38D-10    57.9
- d= 0,ls=0.0,diis     7   -156.2956857691 -2.41D-11  1.20D-07  8.19D-12    58.2
+ d= 0,ls=0.0,diis     1   -156.2956842069 -2.77D+02  1.06D-04  1.89D-05    11.8
+ d= 0,ls=0.0,diis     2   -156.2956881727 -3.97D-06  2.19D-05  4.51D-07    11.8
+ d= 0,ls=0.0,diis     3   -156.2956881816 -8.89D-09  1.14D-05  5.35D-07    11.8
+ d= 0,ls=0.0,diis     4   -156.2956882454 -6.37D-08  3.99D-06  2.75D-08    11.9
 
 
-         Total DFT energy =     -156.295685769129
-      One electron energy =     -448.259212913504
-           Coulomb energy =      195.383881093249
-    Exchange-Corr. energy =      -24.593035088131
- Nuclear repulsion energy =      121.172681139258
+         Total DFT energy =     -156.295688245361
+      One electron energy =     -448.259659236732
+           Coulomb energy =      195.384018955831
+    Exchange-Corr. energy =      -24.593042455925
+ Nuclear repulsion energy =      121.172994491464
 
- Numeric. integr. density =       31.999977731786
+ Numeric. integr. density =       31.999977745662
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.008421D+01
+ Vector    1  Occ=2.000000D+00  E=-1.013140D+01
+              MO Center=  1.2D+00, -6.9D-01,  5.9D-02, r^2= 1.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.966203   6 C  s                10     -0.196851   2 C  s         
+    26      0.109053   6 C  s                30     -0.090444   6 C  s         
+    15      0.035617   2 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.012994D+01
+              MO Center=  9.4D-02,  2.4D-02,  3.1D-02, r^2= 1.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.966072   2 C  s                25      0.196950   6 C  s         
+    11      0.109222   2 C  s                15     -0.093617   2 C  s         
+    45      0.031766  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011177D+01
+              MO Center= -1.3D+00, -6.9D-01,  1.3D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.986033   1 C  s                 2      0.112744   1 C  s         
+     6     -0.095975   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.008420D+01
               MO Center=  9.5D-02,  1.4D+00, -1.6D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985432  10 C  s         
+    40      0.985432  10 C  s                41      0.106864  10 C  s         
+    45     -0.081660  10 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.249022D-01
+ Vector    5  Occ=2.000000D+00  E=-8.249081D-01
               MO Center=  1.9D-01, -9.4D-02, -1.8D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.363280   2 C  s                30      0.260056   6 C  s         
-     6      0.193013   1 C  s                11      0.168957   2 C  s         
-    10     -0.167079   2 C  s                45      0.155696  10 C  s         
+    15      0.363283   2 C  s                30      0.260056   6 C  s         
+     6      0.193004   1 C  s                11      0.168959   2 C  s         
+    10     -0.167080   2 C  s                45      0.155697  10 C  s         
+    25     -0.115941   6 C  s                26      0.115429   6 C  s         
+    41      0.097233  10 C  s                 2      0.089456   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.994949D-01
+ Vector    6  Occ=2.000000D+00  E=-6.994963D-01
               MO Center= -5.1D-01, -5.9D-01,  9.1D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.541096   1 C  s                30     -0.352688   6 C  s         
-     1     -0.177496   1 C  s                 2      0.167760   1 C  s         
-    12     -0.159484   2 C  px        
+     6      0.541098   1 C  s                30     -0.352685   6 C  s         
+     1     -0.177497   1 C  s                 2      0.167760   1 C  s         
+    12     -0.159485   2 C  px               25      0.117447   6 C  s         
+    26     -0.112304   6 C  s                21      0.107215   4 H  s         
+    19      0.103883   3 H  s                23      0.100821   5 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.718122D-01
+ Vector    7  Occ=2.000000D+00  E=-6.718164D-01
               MO Center=  2.3D-01,  4.9D-01, -1.1D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.422516  10 C  s                30     -0.333321   6 C  s         
-    13      0.208988   2 C  py               41      0.179449  10 C  s         
-    40     -0.172279  10 C  s                 6     -0.163648   1 C  s         
+    45      0.422507  10 C  s                30     -0.333325   6 C  s         
+    13      0.208996   2 C  py               41      0.179449  10 C  s         
+    40     -0.172279  10 C  s                 6     -0.163643   1 C  s         
+    25      0.109775   6 C  s                26     -0.107540   6 C  s         
+    49      0.104652  11 H  s                15      0.104028   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.245466D-01
+ Vector    8  Occ=2.000000D+00  E=-5.245481D-01
               MO Center=  3.9D-01,  4.6D-02,  8.7D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.456777   2 C  s                30     -0.271486   6 C  s         
-    45     -0.251931  10 C  s                27     -0.189435   6 C  px        
-     6     -0.173454   1 C  s                43     -0.161448  10 C  py        
+    15      0.456771   2 C  s                30     -0.271499   6 C  s         
+    45     -0.251920  10 C  s                27     -0.189438   6 C  px        
+     6     -0.173459   1 C  s                43     -0.161444  10 C  py        
+     3      0.141737   1 C  px               36     -0.120335   8 H  s         
+    10     -0.119226   2 C  s                34     -0.118868   7 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.691614D-01
+ Vector    9  Occ=2.000000D+00  E=-4.691636D-01
               MO Center=  3.0D-01, -3.8D-01,  4.0D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.206987   6 C  pz               34      0.171734   7 H  s         
-    28     -0.161167   6 C  py               12     -0.158802   2 C  px        
-    33      0.156576   6 C  pz        
+    29      0.206997   6 C  pz               34      0.171723   7 H  s         
+    28     -0.161131   6 C  py               12     -0.158802   2 C  px        
+    33      0.156584   6 C  pz               42     -0.149310  10 C  px        
+     3      0.126322   1 C  px               16     -0.123562   2 C  px        
+    35      0.122637   7 H  s                 4      0.119605   1 C  py        
 
- Vector   10  Occ=2.000000D+00  E=-4.504516D-01
+ Vector   10  Occ=2.000000D+00  E=-4.504532D-01
               MO Center=  1.1D-01,  3.0D-01,  2.0D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.240082  10 C  py               13      0.224360   2 C  py        
-    27      0.203723   6 C  px               45     -0.188083  10 C  s         
-    17      0.167189   2 C  py                4      0.154810   1 C  py        
+    43     -0.240103  10 C  py               13      0.224377   2 C  py        
+    27      0.203718   6 C  px               45     -0.188098  10 C  s         
+    17      0.167206   2 C  py                4      0.154763   1 C  py        
+    36      0.141109   8 H  s                31      0.132619   6 C  px        
+     3     -0.131810   1 C  px               21      0.128909   4 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.307495D-01
+ Vector   11  Occ=2.000000D+00  E=-4.307534D-01
               MO Center= -3.9D-01, -1.5D-01,  3.4D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.243414   1 C  pz                9      0.180494   1 C  pz        
-    42      0.181342  10 C  px               23      0.168524   5 H  s         
+     5      0.243387   1 C  pz                9      0.180475   1 C  pz        
+    42      0.181366  10 C  px               23      0.168524   5 H  s         
+    12      0.143579   2 C  px               24      0.143986   5 H  s         
+    49     -0.126718  11 H  s                14      0.121197   2 C  pz        
+    39     -0.120746   9 H  s                46      0.119381  10 C  px        
 
- Vector   12  Occ=2.000000D+00  E=-3.939967D-01
-              MO Center= -4.1D-01, -3.5D-01, -8.4D-02, r^2= 3.4D+00
+ Vector   12  Occ=2.000000D+00  E=-3.940012D-01
+              MO Center= -4.2D-01, -3.5D-01, -8.4D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.248161   1 C  pz                9      0.197508   1 C  pz        
-    19     -0.192996   3 H  s                29     -0.187104   6 C  pz        
-    20     -0.175014   3 H  s                33     -0.167488   6 C  pz        
+     5      0.248185   1 C  pz                9      0.197526   1 C  pz        
+    19     -0.193011   3 H  s                29     -0.187101   6 C  pz        
+    20     -0.175025   3 H  s                33     -0.167487   6 C  pz        
+    43      0.146733  10 C  py                4      0.126851   1 C  py        
+    34     -0.125665   7 H  s                42     -0.122346  10 C  px        
 
- Vector   13  Occ=2.000000D+00  E=-3.723219D-01
+ Vector   13  Occ=2.000000D+00  E=-3.723194D-01
               MO Center= -4.9D-01, -2.8D-01,  1.9D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.229886   1 C  py               21      0.212052   4 H  s         
-     3     -0.200353   1 C  px               22      0.200016   4 H  s         
-    27     -0.198168   6 C  px                8      0.186183   1 C  py        
-     7     -0.163710   1 C  px        
+     4      0.229899   1 C  py               21      0.212042   4 H  s         
+     3     -0.200328   1 C  px               22      0.200006   4 H  s         
+    27     -0.198146   6 C  px                8      0.186195   1 C  py        
+     7     -0.163692   1 C  px               23     -0.146190   5 H  s         
+    42      0.144047  10 C  px               36     -0.142226   8 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.467907D-01
+ Vector   14  Occ=2.000000D+00  E=-3.467936D-01
               MO Center=  1.1D-01,  1.4D-01,  1.5D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.217306   1 C  px               12     -0.196813   2 C  px        
-    52      0.187491  12 H  s                42      0.180279  10 C  px        
-    13     -0.175097   2 C  py                4      0.173474   1 C  py        
-     7      0.165759   1 C  px               51      0.161841  12 H  s         
-    37      0.160921   8 H  s         
+     3      0.217317   1 C  px               12     -0.196811   2 C  px        
+    52      0.187472  12 H  s                42      0.180258  10 C  px        
+    13     -0.175097   2 C  py                4      0.173453   1 C  py        
+     7      0.165766   1 C  px               51      0.161825  12 H  s         
+    37      0.160942   8 H  s                46      0.147748  10 C  px        
 
- Vector   15  Occ=2.000000D+00  E=-3.307093D-01
+ Vector   15  Occ=2.000000D+00  E=-3.307081D-01
               MO Center=  4.0D-01, -9.7D-02, -8.4D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.272779   6 C  py               32      0.211417   6 C  py        
-    39     -0.195629   9 H  s                12      0.171510   2 C  px        
-    14      0.150317   2 C  pz        
+    28      0.272787   6 C  py               32      0.211428   6 C  py        
+    39     -0.195617   9 H  s                12      0.171525   2 C  px        
+    14      0.150310   2 C  pz               50      0.146178  11 H  s         
+    35     -0.136797   7 H  s                42     -0.134359  10 C  px        
+    49      0.131902  11 H  s                16      0.128463   2 C  px        
 
- Vector   16  Occ=2.000000D+00  E=-2.106181D-01
+ Vector   16  Occ=2.000000D+00  E=-2.106238D-01
               MO Center=  2.5D-01,  5.2D-01, -2.1D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.388833  10 C  pz               44      0.345136  10 C  pz        
-    18      0.294012   2 C  pz               14      0.251222   2 C  pz        
-    39      0.230570   9 H  s                33     -0.169951   6 C  pz        
+    48      0.388820  10 C  pz               44      0.345129  10 C  pz        
+    18      0.294022   2 C  pz               14      0.251235   2 C  pz        
+    39      0.230555   9 H  s                33     -0.169950   6 C  pz        
+    29     -0.148409   6 C  pz               32     -0.125265   6 C  py        
+    38      0.119331   9 H  s                28     -0.116523   6 C  py        
 
- Vector   17  Occ=0.000000D+00  E= 4.194980D-02
-              MO Center=  2.2D-02,  3.9D-01, -2.4D-01, r^2= 2.7D+00
+ Vector   17  Occ=0.000000D+00  E= 4.195581D-02
+              MO Center=  2.1D-02,  3.9D-01, -2.4D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.669014   2 C  pz               48     -0.598255  10 C  pz        
-    39      0.494374   9 H  s                20      0.415763   3 H  s         
-    14      0.380574   2 C  pz               44     -0.297940  10 C  pz        
-    35     -0.166189   7 H  s                45      0.162254  10 C  s         
+    18      0.669089   2 C  pz               48     -0.598354  10 C  pz        
+    39      0.493818   9 H  s                20      0.415669   3 H  s         
+    14      0.380607   2 C  pz               44     -0.297992  10 C  pz        
+    35     -0.166423   7 H  s                45      0.162329  10 C  s         
+    24     -0.144065   5 H  s                 9      0.142992   1 C  pz        
 
- Vector   18  Occ=0.000000D+00  E= 5.458275D-02
+ Vector   18  Occ=0.000000D+00  E= 5.458241D-02
               MO Center=  8.7D-01, -7.8D-01, -5.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.055637   9 H  s                30     -0.903574   6 C  s         
-    33      0.534039   6 C  pz               35      0.438318   7 H  s         
-    32      0.393290   6 C  py                6     -0.309411   1 C  s         
-    24      0.253190   5 H  s                45     -0.239184  10 C  s         
-    29      0.236458   6 C  pz               20      0.205210   3 H  s         
+    39      1.055925   9 H  s                30     -0.903623   6 C  s         
+    33      0.534017   6 C  pz               35      0.438301   7 H  s         
+    32      0.393308   6 C  py                6     -0.309503   1 C  s         
+    24      0.253114   5 H  s                45     -0.239083  10 C  s         
+    29      0.236433   6 C  pz               20      0.205481   3 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.351391D-01
+ Vector   19  Occ=0.000000D+00  E= 1.351398D-01
               MO Center=  9.6D-02,  1.1D-01,  9.6D-02, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.310119   1 C  s                37     -1.013708   8 H  s         
-    22     -0.925200   4 H  s                52     -0.667165  12 H  s         
-    30      0.661005   6 C  s                45      0.574780  10 C  s         
-    31      0.563848   6 C  px               24     -0.532575   5 H  s         
-    47      0.518763  10 C  py               50     -0.451797  11 H  s         
+     6      1.310095   1 C  s                37     -1.013780   8 H  s         
+    22     -0.925219   4 H  s                52     -0.667161  12 H  s         
+    30      0.660982   6 C  s                45      0.574748  10 C  s         
+    31      0.563872   6 C  px               24     -0.532538   5 H  s         
+    47      0.518753  10 C  py               50     -0.451759  11 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.683230D-01
+ Vector   20  Occ=0.000000D+00  E= 1.683200D-01
               MO Center=  4.3D-01, -6.6D-01,  3.2D-01, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.077448   7 H  s                24      0.898229   5 H  s         
-    37     -0.852592   8 H  s                33     -0.755368   6 C  pz        
-     8      0.632340   1 C  py               32      0.581975   6 C  py        
-     6     -0.573394   1 C  s                20      0.448196   3 H  s         
-    39     -0.438394   9 H  s                50      0.433475  11 H  s         
+    35      1.077616   7 H  s                24      0.898406   5 H  s         
+    37     -0.852389   8 H  s                33     -0.755543   6 C  pz        
+     8      0.632393   1 C  py               32      0.581974   6 C  py        
+     6     -0.573357   1 C  s                20      0.448056   3 H  s         
+    39     -0.438552   9 H  s                50      0.433269  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.724348D-01
+ Vector   21  Occ=0.000000D+00  E= 1.724338D-01
               MO Center= -8.5D-01,  1.8D-01,  2.9D-01, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.026839   5 H  s                22      0.974966   4 H  s         
-    50      0.905028  11 H  s                 7      0.735451   1 C  px        
-    46      0.685188  10 C  px               52     -0.685529  12 H  s         
-     8     -0.591730   1 C  py                6      0.424353   1 C  s         
-    31      0.301575   6 C  px                9      0.277365   1 C  pz        
+    24     -1.026641   5 H  s                22      0.974928   4 H  s         
+    50      0.905113  11 H  s                 7      0.735543   1 C  px        
+    46      0.685244  10 C  px               52     -0.685613  12 H  s         
+     8     -0.591562   1 C  py                6      0.424344   1 C  s         
+    31      0.301638   6 C  px                9      0.277287   1 C  pz        
 
- Vector   22  Occ=0.000000D+00  E= 1.844693D-01
-              MO Center=  1.0D-02, -8.8D-01,  1.7D-01, r^2= 5.7D+00
+ Vector   22  Occ=0.000000D+00  E= 1.844641D-01
+              MO Center=  1.1D-02, -8.8D-01,  1.7D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.680858   1 C  s                30     -1.215510   6 C  s         
-    35      1.216957   7 H  s                20     -1.002853   3 H  s         
-    22     -0.650032   4 H  s                37      0.612805   8 H  s         
-    33     -0.608206   6 C  pz               24     -0.535949   5 H  s         
-    45     -0.346405  10 C  s                31     -0.333972   6 C  px        
+     6      1.680794   1 C  s                30     -1.215618   6 C  s         
+    35      1.216880   7 H  s                20     -1.002779   3 H  s         
+    22     -0.650033   4 H  s                37      0.613045   8 H  s         
+    33     -0.608202   6 C  pz               24     -0.536100   5 H  s         
+    45     -0.346165  10 C  s                31     -0.334048   6 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.029032D-01
+ Vector   23  Occ=0.000000D+00  E= 2.029055D-01
               MO Center=  5.6D-01,  1.1D+00,  1.2D-02, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.815313  10 C  s                30     -1.266096   6 C  s         
-    52     -1.195286  12 H  s                50     -1.041368  11 H  s         
-    37      0.769894   8 H  s                 6     -0.590428   1 C  s         
-    35      0.561092   7 H  s                17     -0.520120   2 C  py        
-    47      0.452722  10 C  py               15      0.396177   2 C  s         
+    45      1.815240  10 C  s                30     -1.266018   6 C  s         
+    52     -1.195266  12 H  s                50     -1.041376  11 H  s         
+    37      0.769854   8 H  s                 6     -0.590677   1 C  s         
+    35      0.560937   7 H  s                17     -0.520178   2 C  py        
+    47      0.452796  10 C  py               15      0.396505   2 C  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.106448D-01
+ Vector   24  Occ=0.000000D+00  E= 2.106466D-01
               MO Center= -1.1D+00, -8.3D-01, -1.8D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.490880   3 H  s                 9      1.271093   1 C  pz        
-    24     -0.904725   5 H  s                22     -0.751082   4 H  s         
-    15      0.631778   2 C  s                45     -0.576458  10 C  s         
-    30     -0.472008   6 C  s                18     -0.374838   2 C  pz        
-     5      0.330149   1 C  pz               35      0.312172   7 H  s         
+    20      1.490888   3 H  s                 9      1.271089   1 C  pz        
+    24     -0.904716   5 H  s                22     -0.751041   4 H  s         
+    15      0.631753   2 C  s                45     -0.577004  10 C  s         
+    30     -0.471523   6 C  s                18     -0.374857   2 C  pz        
+     5      0.330146   1 C  pz               35      0.311971   7 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.424537D-01
-              MO Center= -5.1D-02,  2.6D-01,  2.1D-01, r^2= 6.1D+00
+ Vector   25  Occ=0.000000D+00  E= 2.424507D-01
+              MO Center= -5.2D-02,  2.6D-01,  2.1D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.975141   4 H  s                50     -0.927669  11 H  s         
-    37     -0.898853   8 H  s                 8     -0.865728   1 C  py        
-    35      0.864444   7 H  s                52      0.787243  12 H  s         
-    32      0.775043   6 C  py               46     -0.719720  10 C  px        
-    24     -0.689056   5 H  s                 6     -0.578794   1 C  s         
+    22      0.975230   4 H  s                50     -0.927715  11 H  s         
+    37     -0.898802   8 H  s                 8     -0.865797   1 C  py        
+    35      0.864226   7 H  s                52      0.787225  12 H  s         
+    32      0.774956   6 C  py               46     -0.719707  10 C  px        
+    24     -0.688977   5 H  s                 6     -0.578978   1 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.649366D-01
+ Vector   26  Occ=0.000000D+00  E= 2.649364D-01
               MO Center= -3.4D-01, -2.5D-01,  1.4D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.928675   2 C  s                 6     -1.140040   1 C  s         
-     7     -1.145078   1 C  px               31      0.985488   6 C  px        
-    30     -0.956997   6 C  s                45     -0.773554  10 C  s         
-    17     -0.639313   2 C  py               50      0.627149  11 H  s         
-     8     -0.499294   1 C  py               46      0.438405  10 C  px        
+    15      2.928648   2 C  s                 6     -1.139960   1 C  s         
+     7     -1.145045   1 C  px               31      0.985519   6 C  px        
+    30     -0.957058   6 C  s                45     -0.773590  10 C  s         
+    17     -0.639358   2 C  py               50      0.627223  11 H  s         
+     8     -0.499282   1 C  py               46      0.438405  10 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.591589D-01
-              MO Center=  4.3D-01,  1.0D-02, -9.1D-03, r^2= 4.7D+00
+ Vector   27  Occ=0.000000D+00  E= 3.591576D-01
+              MO Center=  4.3D-01,  1.0D-02, -9.2D-03, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.575012   2 C  px               30     -1.798894   6 C  s         
-    46     -1.388723  10 C  px               31      1.272151   6 C  px        
-    15      1.224629   2 C  s                32     -1.226923   6 C  py        
-     6      1.070662   1 C  s                52      1.024516  12 H  s         
-    50     -1.009558  11 H  s                 7      0.901133   1 C  px        
+    16      2.574977   2 C  px               30     -1.798809   6 C  s         
+    46     -1.388829  10 C  px               31      1.272086   6 C  px        
+    15      1.224415   2 C  s                32     -1.226834   6 C  py        
+     6      1.070680   1 C  s                52      1.024625  12 H  s         
+    50     -1.009667  11 H  s                 7      0.901139   1 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 4.385591D-01
+ Vector   28  Occ=0.000000D+00  E= 4.385659D-01
               MO Center=  1.4D-01,  1.0D+00, -1.2D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.129940   2 C  py               45     -2.802677  10 C  s         
-    47      2.793237  10 C  py               15      2.033843   2 C  s         
-    31     -1.163451   6 C  px               37      0.767407   8 H  s         
-     7      0.761958   1 C  px               30      0.678790   6 C  s         
-    22      0.621944   4 H  s                 8     -0.552308   1 C  py        
+    17      3.130024   2 C  py               45     -2.802861  10 C  s         
+    47      2.793396  10 C  py               15      2.034138   2 C  s         
+    31     -1.163361   6 C  px               37      0.767352   8 H  s         
+     7      0.761984   1 C  px               30      0.678702   6 C  s         
+    22      0.621928   4 H  s                 8     -0.552288   1 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.439746D-01
+ Vector   29  Occ=0.000000D+00  E= 6.439761D-01
               MO Center= -1.3D-01, -6.4D-01,  8.8D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.626436   6 C  px                7     -0.536037   1 C  px        
-    27     -0.496303   6 C  px                8      0.490091   1 C  py        
-     3      0.438274   1 C  px               21     -0.387612   4 H  s         
-    15      0.322733   2 C  s                 4     -0.311608   1 C  py        
-    36     -0.302505   8 H  s                43      0.290215  10 C  py        
+    31      0.626435   6 C  px                7     -0.535936   1 C  px        
+    27     -0.496318   6 C  px                8      0.490130   1 C  py        
+     3      0.438255   1 C  px               21     -0.387606   4 H  s         
+    15      0.322789   2 C  s                 4     -0.311625   1 C  py        
+    36     -0.302503   8 H  s                43      0.290199  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.820635D-01
+              MO Center= -4.0D-01, -1.5D-01, -4.6D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.662616   1 C  px               32     -0.607254   6 C  py        
+    46     -0.552121  10 C  px                8      0.511751   1 C  py        
+    17      0.507721   2 C  py                3     -0.460315   1 C  px        
+     9     -0.443565   1 C  pz               28      0.424552   6 C  py        
+     4     -0.399695   1 C  py               42      0.355938  10 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.187758D-01
+              MO Center= -5.0D-01, -3.9D-02,  1.9D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.682816   1 C  px                9      0.674152   1 C  pz        
+    44     -0.477997  10 C  pz               17      0.460024   2 C  py        
+     8      0.447868   1 C  py               48      0.411060  10 C  pz        
+    14     -0.404345   2 C  pz                3     -0.399396   1 C  px        
+    19      0.373281   3 H  s                 5     -0.369602   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.293368D-01
+              MO Center=  4.4D-01, -1.2D-01, -3.6D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31     -0.794878   6 C  px               17      0.757525   2 C  py        
+     9     -0.526826   1 C  pz               32      0.517130   6 C  py        
+    15     -0.508886   2 C  s                28     -0.488926   6 C  py        
+     7      0.470722   1 C  px               27      0.443502   6 C  px        
+    43      0.424999  10 C  py               45     -0.409670  10 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.817425D-01
+              MO Center=  5.2D-01, -4.3D-02,  6.6D-03, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.052138   6 C  pz               17     -0.782473   2 C  py        
+    29     -0.661953   6 C  pz               48      0.640577  10 C  pz        
+    44     -0.500369  10 C  pz                9     -0.479601   1 C  pz        
+    45      0.452169  10 C  s                31      0.443459   6 C  px        
+    18     -0.435130   2 C  pz                5      0.279821   1 C  pz        
+
+ Vector   34  Occ=0.000000D+00  E= 7.995061D-01
+              MO Center=  4.6D-01, -3.2D-01, -1.4D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.199518   2 C  py                8     -0.790853   1 C  py        
+    39      0.723378   9 H  s                45     -0.672289  10 C  s         
+     9     -0.617922   1 C  pz               30      0.550495   6 C  s         
+    38     -0.545574   9 H  s                46      0.542384  10 C  px        
+    18      0.518253   2 C  pz               36     -0.417575   8 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.131410D-01
+              MO Center=  4.4D-01,  3.5D-01,  5.7D-03, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.735113   6 C  pz               48     -0.704124  10 C  pz        
+    44      0.689296  10 C  pz               17     -0.651453   2 C  py        
+    39      0.571831   9 H  s                45      0.556599  10 C  s         
+    31      0.524557   6 C  px               29     -0.474242   6 C  pz        
+    18      0.381613   2 C  pz               14     -0.307407   2 C  pz        
+
+ Vector   36  Occ=0.000000D+00  E= 8.607004D-01
+              MO Center= -1.4D-01,  4.9D-01,  5.3D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.119736   2 C  px               31      0.763766   6 C  px        
+    17     -0.700592   2 C  py               49      0.586351  11 H  s         
+    12     -0.553738   2 C  px                7      0.516370   1 C  px        
+    47     -0.498287  10 C  py               30     -0.435588   6 C  s         
+     8      0.412211   1 C  py               13      0.410501   2 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.676592D-01
+              MO Center=  3.4D-02,  5.8D-01,  1.9D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.932633   2 C  px               47      0.699903  10 C  py        
+     7      0.664420   1 C  px               51     -0.575595  12 H  s         
+    12     -0.490605   2 C  px               13     -0.456997   2 C  py        
+     8      0.448901   1 C  py               43     -0.427493  10 C  py        
+    17      0.408707   2 C  py               33     -0.350164   6 C  pz        
+
+ Vector   38  Occ=0.000000D+00  E= 9.097215D-01
+              MO Center= -2.0D-01, -3.6D-01, -1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.215014   1 C  pz               18     -1.183248   2 C  pz        
+    17      1.025508   2 C  py               33      0.886608   6 C  pz        
+    16     -0.813575   2 C  px                8     -0.773922   1 C  py        
+    45     -0.708297  10 C  s                24     -0.675392   5 H  s         
+    30      0.658078   6 C  s                14      0.607519   2 C  pz        
+
+ Vector   39  Occ=0.000000D+00  E= 9.797620D-01
+              MO Center=  8.0D-01, -3.6D-02, -1.9D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32     -1.081194   6 C  py               37      1.012660   8 H  s         
+    16      0.989226   2 C  px               46     -0.907085  10 C  px        
+    52      0.774598  12 H  s                 6      0.740005   1 C  s         
+    18     -0.663107   2 C  pz               39     -0.648755   9 H  s         
+    33      0.596465   6 C  pz               35     -0.571163   7 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 1.003186D+00
+              MO Center= -6.6D-01, -5.6D-01, -1.8D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.482578   1 C  py               22     -1.002310   4 H  s         
+    20      0.796344   3 H  s                30     -0.759694   6 C  s         
+    17     -0.755291   2 C  py                7     -0.737014   1 C  px        
+     4     -0.725495   1 C  py               16      0.657595   2 C  px        
+    45      0.570981  10 C  s                32     -0.523646   6 C  py        
+
+ Vector   41  Occ=0.000000D+00  E= 1.025784D+00
+              MO Center=  4.5D-01, -4.2D-01,  3.6D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.068298   7 H  s                46      0.763811  10 C  px        
+    32      0.755202   6 C  py               34     -0.727826   7 H  s         
+    17     -0.718927   2 C  py               16     -0.709120   2 C  px        
+    50      0.633260  11 H  s                 6     -0.570691   1 C  s         
+    37     -0.565782   8 H  s                33     -0.542160   6 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.064842D+00
+              MO Center= -9.0D-03,  2.5D-01,  6.2D-02, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.390424  10 C  px               52     -1.123953  12 H  s         
+    50      0.990147  11 H  s                24      0.872519   5 H  s         
+    35     -0.764561   7 H  s                37      0.728230   8 H  s         
+    42     -0.698758  10 C  px               32     -0.623627   6 C  py        
+    20     -0.567407   3 H  s                 9     -0.509481   1 C  pz        
+
+ Vector   43  Occ=0.000000D+00  E= 1.079497D+00
+              MO Center= -6.0D-01, -3.6D-01, -1.6D-01, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.061405   3 H  s                46      0.848869  10 C  px        
+    24     -0.805209   5 H  s                52     -0.771411  12 H  s         
+    50      0.680050  11 H  s                19     -0.674432   3 H  s         
+    23      0.633607   5 H  s                39     -0.531494   9 H  s         
+     9      0.518716   1 C  pz                5     -0.508753   1 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.091696D+00
+              MO Center= -9.9D-01, -3.8D-01,  1.4D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      0.906295   4 H  s                22     -0.764965   4 H  s         
+    46     -0.700328  10 C  px               32      0.562584   6 C  py        
+    23     -0.511830   5 H  s                16     -0.442064   2 C  px        
+    31      0.415798   6 C  px               24      0.407975   5 H  s         
+    19     -0.392112   3 H  s                20      0.384064   3 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.137613D+00
+              MO Center= -1.0D-01, -7.4D-01,  3.2D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.283743   6 C  px               17     -1.077520   2 C  py        
+    22      0.834543   4 H  s                37     -0.798548   8 H  s         
+    35     -0.780434   7 H  s                16      0.731341   2 C  px        
+     7      0.686268   1 C  px               34      0.670642   7 H  s         
+    45      0.578396  10 C  s                24      0.547956   5 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.140194D+00
+              MO Center=  2.4D-01,  5.4D-01, -2.6D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.375213  10 C  py               17      1.026817   2 C  py        
+    50     -0.996368  11 H  s                52     -0.738538  12 H  s         
+    22      0.720242   4 H  s                32      0.675414   6 C  py        
+    37      0.674694   8 H  s                36     -0.648892   8 H  s         
+    43     -0.633891  10 C  py                7      0.625191   1 C  px        
+
+ Vector   47  Occ=0.000000D+00  E= 1.217908D+00
+              MO Center=  5.4D-01, -2.0D-01, -1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.264705   2 C  py               45     -1.894433  10 C  s         
+    47      1.180382  10 C  py               30      1.155422   6 C  s         
+    15      0.867962   2 C  s                 6      0.849910   1 C  s         
+    32     -0.834890   6 C  py               13     -0.732124   2 C  py        
+     7      0.722098   1 C  px               16      0.618476   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.460393D+00
+              MO Center= -1.0D-01,  4.6D-01, -8.4D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      2.608177  10 C  s                17     -1.269412   2 C  py        
+    16     -1.240371   2 C  px               41     -1.232432  10 C  s         
+    11     -0.824823   2 C  s                30      0.818948   6 C  s         
+    52     -0.746380  12 H  s                 2     -0.673387   1 C  s         
+    46      0.664798  10 C  px                7     -0.592441   1 C  px        
+
+ Vector   49  Occ=0.000000D+00  E= 1.494641D+00
+              MO Center=  1.9D-02,  7.8D-01, -1.7D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      4.105431   2 C  px               46     -2.598762  10 C  px        
+    30     -2.404647   6 C  s                 6      1.681071   1 C  s         
+    45      1.124557  10 C  s                50     -0.901941  11 H  s         
+    12     -0.775804   2 C  px               17     -0.712578   2 C  py        
+     8      0.708961   1 C  py               32     -0.686722   6 C  py        
+
+ Vector   50  Occ=0.000000D+00  E= 1.762292D+00
+              MO Center=  4.7D-01, -1.7D-01,  4.4D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.104156   6 C  s                 6      2.394449   1 C  s         
+    45     -1.540185  10 C  s                26     -1.519611   6 C  s         
+    15     -1.302623   2 C  s                17      1.036589   2 C  py        
+     2     -0.992489   1 C  s                41      0.792312  10 C  s         
+    32      0.651957   6 C  py               37     -0.610113   8 H  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.829781D+00
+              MO Center=  2.3D-01,  3.0D-01,  2.2D-02, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.677235   2 C  s                45     -3.646748  10 C  s         
+    30     -2.587308   6 C  s                11     -1.582886   2 C  s         
+    16      1.481957   2 C  px               17      1.276135   2 C  py        
+    47      1.173010  10 C  py                6      1.124256   1 C  s         
+    41      1.006867  10 C  s                32     -0.762278   6 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.042518D+00
+              MO Center= -4.9D-01, -5.7D-01,  4.0D-03, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.671176   1 C  s                15     -2.420588   2 C  s         
+    16      2.172394   2 C  px               30     -2.124176   6 C  s         
+     2     -1.649076   1 C  s                26      0.990327   6 C  s         
+    11      0.949069   2 C  s                45      0.879789  10 C  s         
+     7      0.860099   1 C  px               32     -0.550254   6 C  py        
 
 
  center of mass
  --------------
- x =   0.04414464 y =  -0.03043283 z =   0.02366066
+ x =   0.04414103 y =  -0.03043118 z =   0.02364077
 
  moments of inertia (a.u.)
  ------------------
-         189.713924068853          -8.828575201536           7.847652437735
-          -8.828575201536         213.280504077045          18.871328082708
-           7.847652437735          18.871328082708         371.505857567819
+         189.713861641833          -8.829070142281           7.848379857012
+          -8.829070142281         213.278090362065          18.869087219743
+           7.848379857012          18.869087219743         371.504266159854
 
      Multipole analysis of the density
      ---------------------------------
@@ -9821,19 +15047,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.014610     -0.547212     -0.547212      1.079814
-     1   0 1 0     -0.278128      0.823034      0.823034     -1.924197
-     1   0 0 1      0.075646     -0.255448     -0.255448      0.586541
+     1   1 0 0     -0.014661     -0.547191     -0.547191      1.079722
+     1   0 1 0     -0.277972      0.823091      0.823091     -1.924155
+     1   0 0 1      0.075601     -0.255217     -0.255217      0.586034
 
-     2   2 0 0    -18.896937    -73.879216    -73.879216    128.861495
-     2   1 1 0      0.320819     -3.070370     -3.070370      6.461559
-     2   1 0 1      0.190316      2.802237      2.802237     -5.414158
-     2   0 2 0    -20.238282    -65.913293    -65.913293    111.588305
-     2   0 1 1     -0.410312      5.456470      5.456470    -11.323252
-     2   0 0 2    -20.580094    -17.613257    -17.613257     14.646421
+     2   2 0 0    -18.896977    -73.878687    -73.878687    128.860397
+     2   1 1 0      0.320964     -3.070464     -3.070464      6.461893
+     2   1 0 1      0.190330      2.802367      2.802367     -5.414404
+     2   0 2 0    -20.238059    -65.913166    -65.913166    111.588273
+     2   0 1 1     -0.410438      5.455891      5.455891    -11.322219
+     2   0 0 2    -20.579844    -17.613052    -17.613052     14.646259
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -9854,28 +15141,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.399139  -1.302506   0.254359   -0.004917  -0.003957  -0.006447
-   2 C       0.087716   0.104424   0.055711    0.040860  -0.055551  -0.038472
-   3 H      -2.798486  -2.304763  -1.479318    0.001466   0.006627   0.010491
-   4 H      -3.952053  -0.024848   0.620150    0.005034  -0.006538  -0.000496
-   5 H      -2.345166  -2.687352   1.763188   -0.000933   0.006191  -0.006682
-   6 C       2.364102  -1.364826   0.113172   -0.005656   0.002156   0.083398
-   7 H       2.492428  -2.751904   1.613097    0.003796   0.019775   0.014449
-   8 H       4.102620  -0.265220  -0.015383    0.001811  -0.002906  -0.003418
-   9 H       1.609299  -1.489409  -2.269702   -0.050550   0.047234  -0.048510
-  10 C       0.180243   2.602067  -0.299717   -0.000884  -0.008914  -0.016172
-  11 H      -1.416592   3.804253   0.044764    0.010693  -0.003394   0.011898
-  12 H       1.990229   3.560099  -0.431400   -0.000719  -0.000723  -0.000040
+   1 C      -2.399129  -1.302511   0.254337   -0.004914  -0.003960  -0.006454
+   2 C       0.087698   0.104449   0.055651    0.040853  -0.055527  -0.038482
+   3 H      -2.798488  -2.304775  -1.479316    0.001467   0.006630   0.010496
+   4 H      -3.952043  -0.024855   0.620146    0.005034  -0.006537  -0.000494
+   5 H      -2.345159  -2.687346   1.763195   -0.000936   0.006188  -0.006678
+   6 C       2.364080  -1.364841   0.113112   -0.005663   0.002161   0.083375
+   7 H       2.492434  -2.751874   1.613173    0.003800   0.019761   0.014465
+   8 H       4.102622  -0.265228  -0.015385    0.001817  -0.002904  -0.003415
+   9 H       1.609284  -1.489394  -2.269685   -0.050550   0.047237  -0.048505
+  10 C       0.180255   2.602069  -0.299677   -0.000883  -0.008923  -0.016164
+  11 H      -1.416572   3.804229   0.044759    0.010700  -0.003400   0.011897
+  12 H       1.990220   3.560089  -0.431392   -0.000725  -0.000725  -0.000040
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     2
- neb: final energy  -156.29568576912880     
+ neb: final energy  -156.29568824536119     
  neb: running bead                     3
 
                                  NWChem DFT Module
@@ -9885,6 +15172,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -9901,9 +15198,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -9932,7 +15229,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -9944,332 +15241,584 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:     58.8
-   Time prior to 1st pass:     58.8
+   Time after variat. SCF:     12.1
+   Time prior to 1st pass:     12.1
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 216103
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.965D+05 #integrals = 8.931D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1152461
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
- Grid integrated density:      31.999958616981
+ Grid integrated density:      31.999958611624
  Requested integration accuracy:   0.10E-05
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12226574
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.61            85606916
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.1735588017 -2.78D+02  8.52D-05  1.08D-05    59.7
- Grid integrated density:      31.999958628672
+ d= 0,ls=0.0,diis     1   -156.1735581018 -2.78D+02  8.57D-05  1.08D-05    12.2
+ Grid integrated density:      31.999958623506
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     2   -156.1735607520 -1.95D-06  2.15D-05  3.30D-07    60.0
- Grid integrated density:      31.999958629747
+ d= 0,ls=0.0,diis     2   -156.1735600533 -1.95D-06  3.00D-05  3.67D-07    12.2
+ Grid integrated density:      31.999958624373
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     3   -156.1735607707 -1.87D-08  1.19D-05  2.92D-07    60.3
- Grid integrated density:      31.999958630038
+ d= 0,ls=0.0,diis     3   -156.1735599609  9.25D-08  2.87D-05  1.02D-06    12.3
+ Grid integrated density:      31.999958624697
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     4   -156.1735607989 -2.81D-08  7.34D-06  9.05D-08    60.6
- Grid integrated density:      31.999958630178
+ d= 0,ls=0.0,diis     4   -156.1735600579 -9.71D-08  1.23D-05  3.91D-07    12.3
+ Grid integrated density:      31.999958624905
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     5   -156.1735608121 -1.32D-08  1.94D-06  8.84D-09    60.9
- Grid integrated density:      31.999958630365
- Requested integration accuracy:   0.10E-05
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.1735608135 -1.39D-09  3.33D-07  1.33D-10    61.2
- Grid integrated density:      31.999958630313
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     7   -156.1735608135 -2.32D-11  8.47D-08  5.66D-12    61.5
+ d= 0,ls=0.0,diis     5   -156.1735601209 -6.30D-08  9.36D-07  1.94D-09    12.3
 
 
-         Total DFT energy =     -156.173560813489
-      One electron energy =     -449.083640559029
-           Coulomb energy =      195.785683437033
-    Exchange-Corr. energy =      -24.570292553689
- Nuclear repulsion energy =      121.694688862196
+         Total DFT energy =     -156.173560120925
+      One electron energy =     -449.084067264174
+           Coulomb energy =      195.785847334891
+    Exchange-Corr. energy =      -24.570300175471
+ Nuclear repulsion energy =      121.694959983829
 
- Numeric. integr. density =       31.999958630313
+ Numeric. integr. density =       31.999958624905
 
-     Total iterative time =      2.6s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.008721D+01
-              MO Center=  2.1D-01,  1.1D+00, -2.9D-01, r^2= 4.1D-01
+ Vector    1  Occ=2.000000D+00  E=-1.016990D+01
+              MO Center=  9.2D-02, -2.6D-02,  4.4D-02, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.949125  10 C  s                25      0.265434   6 C  s         
+    10      0.986611   2 C  s                11      0.114996   2 C  s         
+    15     -0.111758   2 C  s                30      0.030801   6 C  s         
+    45      0.030810  10 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.448898D-01
+ Vector    2  Occ=2.000000D+00  E=-1.012258D+01
+              MO Center= -1.2D+00, -7.4D-01,  1.5D-01, r^2= 2.9D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.986272   1 C  s                 2      0.112850   1 C  s         
+     6     -0.096200   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.008764D+01
+              MO Center=  1.2D+00, -5.7D-01,  2.2D-01, r^2= 4.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.949637   6 C  s                40     -0.264149  10 C  s         
+    26      0.104095   6 C  s                30     -0.079079   6 C  s         
+    41     -0.029870  10 C  s                45      0.025173  10 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.008721D+01
+              MO Center=  2.1D-01,  1.1D+00, -3.0D-01, r^2= 4.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.949560  10 C  s                25      0.263873   6 C  s         
+    41      0.103530  10 C  s                45     -0.077157  10 C  s         
+    26      0.027856   6 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.448917D-01
               MO Center=  1.0D-01, -4.7D-02, -4.4D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468713   2 C  s                 6      0.195418   1 C  s         
+    15      0.468714   2 C  s                 6      0.195423   1 C  s         
     10     -0.179918   2 C  s                11      0.173047   2 C  s         
+    30      0.137156   6 C  s                45      0.136601  10 C  s         
+    26      0.099050   6 C  s                41      0.098885  10 C  s         
+    25     -0.093003   6 C  s                40     -0.092822  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.084439D-01
+ Vector    6  Occ=2.000000D+00  E=-7.084459D-01
               MO Center= -7.4D-01, -4.8D-01,  8.7D-02, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.562427   1 C  s                 1     -0.186084   1 C  s         
-     2      0.176963   1 C  s                30     -0.163363   6 C  s         
-    45     -0.161960  10 C  s                12     -0.155176   2 C  px        
+     6      0.562423   1 C  s                 1     -0.186084   1 C  s         
+     2      0.176963   1 C  s                30     -0.163360   6 C  s         
+    45     -0.161966  10 C  s                12     -0.155177   2 C  px        
+    19      0.113228   3 H  s                21      0.110115   4 H  s         
+    23      0.110039   5 H  s                15     -0.101548   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.629482D-01
+ Vector    7  Occ=2.000000D+00  E=-6.629486D-01
               MO Center=  5.0D-01,  2.2D-01,  7.0D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.389432   6 C  s                45     -0.389601  10 C  s         
-    13     -0.205484   2 C  py               26      0.150883   6 C  s         
-    41     -0.151141  10 C  s         
+    30      0.389435   6 C  s                45     -0.389596  10 C  s         
+    13     -0.205482   2 C  py               26      0.150884   6 C  s         
+    41     -0.151140  10 C  s                25     -0.149114   6 C  s         
+    40      0.149364  10 C  s                12      0.115257   2 C  px        
+    34      0.100237   7 H  s                49     -0.100148  11 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.289974D-01
+ Vector    8  Occ=2.000000D+00  E=-5.289994D-01
               MO Center=  3.5D-01,  1.2D-01,  6.5D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.488705   2 C  s                30     -0.312695   6 C  s         
-    45     -0.312686  10 C  s                 6     -0.167613   1 C  s         
-    43     -0.158514  10 C  py        
+    15      0.488705   2 C  s                30     -0.312693   6 C  s         
+    45     -0.312684  10 C  s                 6     -0.167618   1 C  s         
+    43     -0.158514  10 C  py                3      0.139078   1 C  px        
+    27     -0.136496   6 C  px               36     -0.112759   8 H  s         
+    51     -0.112665  12 H  s                34     -0.109984   7 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.777068D-01
+ Vector    9  Occ=2.000000D+00  E=-4.777088D-01
               MO Center= -1.7D-01, -2.1D-01, -6.6D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.172999   2 C  px               16     -0.169219   2 C  px        
-     3      0.163595   1 C  px               14      0.154622   2 C  pz        
+    12     -0.172997   2 C  px               16     -0.169220   2 C  px        
+     3      0.163594   1 C  px               14      0.154623   2 C  pz        
+    42     -0.148555  10 C  px               19     -0.144871   3 H  s         
+     4      0.128529   1 C  py                6     -0.128782   1 C  s         
+    18      0.127447   2 C  pz               29      0.121947   6 C  pz        
 
- Vector   10  Occ=2.000000D+00  E=-4.505844D-01
+ Vector   10  Occ=2.000000D+00  E=-4.505859D-01
               MO Center=  2.9D-02, -3.9D-02,  1.2D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.207331   1 C  py               27      0.202280   6 C  px        
-    13      0.190714   2 C  py               43     -0.176253  10 C  py        
-    30      0.168255   6 C  s                45     -0.168521  10 C  s         
-    17      0.154339   2 C  py        
+     4      0.207328   1 C  py               27      0.202278   6 C  px        
+    13      0.190719   2 C  py               43     -0.176255  10 C  py        
+    30      0.168253   6 C  s                45     -0.168523  10 C  s         
+    17      0.154343   2 C  py                8      0.147213   1 C  py        
+    23     -0.129739   5 H  s                21      0.128376   4 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.378471D-01
+ Vector   11  Occ=2.000000D+00  E=-4.378489D-01
               MO Center= -5.6D-01, -3.8D-01,  6.5D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.275827   1 C  pz                9      0.213125   1 C  pz        
-    19     -0.150305   3 H  s         
+     5      0.275830   1 C  pz                9      0.213126   1 C  pz        
+    19     -0.150305   3 H  s                28      0.148312   6 C  py        
+    20     -0.133630   3 H  s                12      0.132391   2 C  px        
+    21      0.115108   4 H  s                23      0.113090   5 H  s         
+    14      0.112139   2 C  pz               43     -0.110175  10 C  py        
 
- Vector   12  Occ=2.000000D+00  E=-3.806045D-01
+ Vector   12  Occ=2.000000D+00  E=-3.806038D-01
               MO Center= -5.8D-01, -3.4D-01,  2.4D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.246315   1 C  py               13     -0.212613   2 C  py        
-     8      0.203705   1 C  py               43      0.201632  10 C  py        
-    27     -0.184207   6 C  px               21      0.180749   4 H  s         
-    23     -0.181441   5 H  s                22      0.176143   4 H  s         
-    24     -0.176794   5 H  s         
+     4      0.246326   1 C  py               13     -0.212617   2 C  py        
+     8      0.203715   1 C  py               43      0.201632  10 C  py        
+    27     -0.184203   6 C  px               21      0.180753   4 H  s         
+    23     -0.181441   5 H  s                22      0.176146   4 H  s         
+    24     -0.176793   5 H  s                17     -0.144957   2 C  py        
 
- Vector   13  Occ=2.000000D+00  E=-3.605209D-01
+ Vector   13  Occ=2.000000D+00  E=-3.605221D-01
               MO Center= -8.7D-02, -2.8D-01, -2.7D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.247209   9 H  s                 5      0.211288   1 C  pz        
-    19     -0.180536   3 H  s                 9      0.178558   1 C  pz        
-    20     -0.176810   3 H  s                14     -0.165223   2 C  pz        
-    18     -0.157755   2 C  pz               38      0.157584   9 H  s         
+    39      0.247180   9 H  s                 5      0.211277   1 C  pz        
+    19     -0.180518   3 H  s                 9      0.178549   1 C  pz        
+    20     -0.176792   3 H  s                14     -0.165191   2 C  pz        
+    18     -0.157730   2 C  pz               38      0.157565   9 H  s         
+    13     -0.140843   2 C  py               44     -0.140403  10 C  pz        
 
- Vector   14  Occ=2.000000D+00  E=-3.598466D-01
+ Vector   14  Occ=2.000000D+00  E=-3.598476D-01
               MO Center=  6.1D-01,  3.3D-01,  7.9D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.250776  10 C  px               28      0.239022   6 C  py        
-    46     -0.194696  10 C  px               34     -0.181112   7 H  s         
-    35     -0.181293   7 H  s                49      0.179846  11 H  s         
-    32      0.176562   6 C  py               50      0.173222  11 H  s         
+    42     -0.250764  10 C  px               28      0.239042   6 C  py        
+    46     -0.194691  10 C  px               34     -0.181096   7 H  s         
+    35     -0.181286   7 H  s                49      0.179834  11 H  s         
+    32      0.176570   6 C  py               50      0.173200  11 H  s         
+    51     -0.147682  12 H  s                52     -0.130057  12 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.485529D-01
+ Vector   15  Occ=2.000000D+00  E=-3.485563D-01
               MO Center=  3.0D-01,  8.9D-02,  1.6D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.219029   1 C  px               12     -0.194205   2 C  px        
-    42      0.192175  10 C  px                7      0.175161   1 C  px        
-    37      0.170907   8 H  s                52      0.171757  12 H  s         
-    27      0.161713   6 C  px               46      0.160921  10 C  px        
-     6      0.154139   1 C  s                51      0.150709  12 H  s         
+     3      0.219030   1 C  px               12     -0.194199   2 C  px        
+    42      0.192165  10 C  px                7      0.175159   1 C  px        
+    37      0.170908   8 H  s                52      0.171742  12 H  s         
+    27      0.161715   6 C  px               46      0.160914  10 C  px        
+     6      0.154132   1 C  s                51      0.150699  12 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-1.468781D-01
+ Vector   16  Occ=2.000000D+00  E=-1.468776D-01
               MO Center=  6.9D-01,  2.5D-01, -1.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.469128  10 C  pz               33     -0.412070   6 C  pz        
-    44      0.337423  10 C  pz               29     -0.275571   6 C  pz        
-    32     -0.240268   6 C  py               28     -0.205831   6 C  py        
+    48      0.469129  10 C  pz               33     -0.412067   6 C  pz        
+    44      0.337423  10 C  pz               29     -0.275567   6 C  pz        
+    32     -0.240275   6 C  py               28     -0.205837   6 C  py        
+    30      0.100186   6 C  s                45     -0.099668  10 C  s         
+    42      0.077627  10 C  px               46      0.075964  10 C  px        
 
- Vector   17  Occ=0.000000D+00  E=-6.254507D-02
+ Vector   17  Occ=0.000000D+00  E=-6.254551D-02
               MO Center=  5.1D-01, -8.0D-02, -8.9D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.905592   9 H  s                38      0.283061   9 H  s         
-    48      0.261582  10 C  pz               18      0.259121   2 C  pz        
-    33      0.248746   6 C  pz               30     -0.231497   6 C  s         
-    45     -0.230832  10 C  s                29      0.196244   6 C  pz        
-    44      0.188855  10 C  pz               15     -0.181491   2 C  s         
+    39      0.905586   9 H  s                38      0.283060   9 H  s         
+    48      0.261586  10 C  pz               18      0.259107   2 C  pz        
+    33      0.248761   6 C  pz               30     -0.231509   6 C  s         
+    45     -0.230830  10 C  s                29      0.196252   6 C  pz        
+    44      0.188858  10 C  pz               15     -0.181490   2 C  s         
 
- Vector   18  Occ=0.000000D+00  E= 2.969772D-02
+ Vector   18  Occ=0.000000D+00  E= 2.969683D-02
               MO Center=  2.4D-01, -1.5D-02, -2.0D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.747206   2 C  pz               20      0.409622   3 H  s         
-    14      0.386641   2 C  pz               48     -0.388299  10 C  pz        
-    39      0.368352   9 H  s                33     -0.347195   6 C  pz        
-    30      0.310921   6 C  s                45      0.312064  10 C  s         
-    15     -0.294488   2 C  s                32     -0.211247   6 C  py        
+    18      0.747219   2 C  pz               20      0.409627   3 H  s         
+    14      0.386646   2 C  pz               48     -0.388304  10 C  pz        
+    39      0.368388   9 H  s                33     -0.347179   6 C  pz        
+    30      0.310915   6 C  s                45      0.312050  10 C  s         
+    15     -0.294524   2 C  s                32     -0.211236   6 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.339952D-01
+ Vector   19  Occ=0.000000D+00  E= 1.339965D-01
               MO Center= -4.9D-01, -2.9D-01,  2.6D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.659326   1 C  s                22     -0.915754   4 H  s         
-    24     -0.919645   5 H  s                37     -0.648537   8 H  s         
-    52     -0.647396  12 H  s                20     -0.614926   3 H  s         
-    30      0.559722   6 C  s                45      0.558240  10 C  s         
-    47      0.462766  10 C  py               31      0.443666   6 C  px        
+     6      1.659347   1 C  s                22     -0.915768   4 H  s         
+    24     -0.919667   5 H  s                37     -0.648518   8 H  s         
+    52     -0.647375  12 H  s                20     -0.614937   3 H  s         
+    30      0.559715   6 C  s                45      0.558229  10 C  s         
+    47      0.462757  10 C  py               31      0.443654   6 C  px        
 
- Vector   20  Occ=0.000000D+00  E= 1.674492D-01
+ Vector   20  Occ=0.000000D+00  E= 1.674489D-01
               MO Center= -1.1D+00, -5.4D-01,  5.1D-01, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.230819   4 H  s                24     -1.224593   5 H  s         
-     8     -0.958345   1 C  py                7      0.540776   1 C  px        
-    35     -0.493798   7 H  s                50      0.489099  11 H  s         
-    32     -0.378563   6 C  py               46      0.344699  10 C  px        
-    52     -0.304644  12 H  s                37      0.300010   8 H  s         
+    22      1.230808   4 H  s                24     -1.224614   5 H  s         
+     8     -0.958376   1 C  py                7      0.540732   1 C  px        
+    35     -0.493849   7 H  s                50      0.489046  11 H  s         
+    32     -0.378592   6 C  py               46      0.344633  10 C  px        
+    52     -0.304554  12 H  s                37      0.300064   8 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.690381D-01
+ Vector   21  Occ=0.000000D+00  E= 1.690410D-01
               MO Center=  4.5D-01,  2.0D-01,  1.2D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.827792   8 H  s                52      0.826654  12 H  s         
-    35     -0.773212   7 H  s                50     -0.770850  11 H  s         
-     7     -0.716630   1 C  px               46     -0.667402  10 C  px        
-    15      0.553764   2 C  s                32     -0.452338   6 C  py        
-     8     -0.412980   1 C  py               16     -0.395581   2 C  px        
+    37      0.827832   8 H  s                52      0.826744  12 H  s         
+    35     -0.773139   7 H  s                50     -0.770846  11 H  s         
+     7     -0.716667   1 C  px               46     -0.667447  10 C  px        
+    15      0.553750   2 C  s                32     -0.452316   6 C  py        
+     8     -0.412902   1 C  py               16     -0.395570   2 C  px        
 
- Vector   22  Occ=0.000000D+00  E= 1.863012D-01
+ Vector   22  Occ=0.000000D+00  E= 1.863017D-01
               MO Center= -3.7D-01, -3.6D-01, -2.3D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.755108   1 C  s                20     -1.281881   3 H  s         
-    30     -0.776620   6 C  s                45     -0.773601  10 C  s         
-    15     -0.713703   2 C  s                50      0.712205  11 H  s         
-    35      0.705926   7 H  s                 9     -0.548631   1 C  pz        
-    37      0.537950   8 H  s                52      0.531145  12 H  s         
+     6      1.755111   1 C  s                20     -1.281899   3 H  s         
+    30     -0.776636   6 C  s                45     -0.773574  10 C  s         
+    15     -0.713789   2 C  s                50      0.712216  11 H  s         
+    35      0.705981   7 H  s                 9     -0.548674   1 C  pz        
+    37      0.537924   8 H  s                52      0.531106  12 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.068488D-01
+ Vector   23  Occ=0.000000D+00  E= 2.068505D-01
               MO Center= -8.8D-01, -6.2D-01, -1.2D-02, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.296313   3 H  s                 9      1.211224   1 C  pz        
-    22     -0.902396   4 H  s                24     -0.902678   5 H  s         
-    30     -0.839510   6 C  s                45     -0.785501  10 C  s         
-    15      0.638226   2 C  s                35      0.435070   7 H  s         
-    37      0.425889   8 H  s                50      0.404754  11 H  s         
+    20      1.296305   3 H  s                 9      1.211214   1 C  pz        
+    22     -0.902390   4 H  s                24     -0.902681   5 H  s         
+    30     -0.839706   6 C  s                45     -0.785383  10 C  s         
+    15      0.638169   2 C  s                35      0.435205   7 H  s         
+    37      0.425989   8 H  s                50      0.404689  11 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.126086D-01
+ Vector   24  Occ=0.000000D+00  E= 2.126115D-01
               MO Center=  9.5D-01,  5.3D-01,  2.0D-01, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -1.680564  10 C  s                30      1.655434   6 C  s         
-    52      0.996839  12 H  s                37     -0.982607   8 H  s         
-    50      0.952826  11 H  s                35     -0.940601   7 H  s         
-    17      0.446320   2 C  py               47     -0.300840  10 C  py        
-    33      0.273420   6 C  pz               16     -0.246662   2 C  px        
+    45     -1.680689  10 C  s                30      1.655367   6 C  s         
+    52      0.996893  12 H  s                37     -0.982556   8 H  s         
+    50      0.952900  11 H  s                35     -0.940557   7 H  s         
+    17      0.446342   2 C  py               47     -0.300846  10 C  py        
+    33      0.273420   6 C  pz               16     -0.246643   2 C  px        
 
- Vector   25  Occ=0.000000D+00  E= 2.548975D-01
+ Vector   25  Occ=0.000000D+00  E= 2.549003D-01
               MO Center=  4.3D-01,  2.2D-01,  2.9D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.074334   7 H  s                50     -1.051111  11 H  s         
-    37     -0.927884   8 H  s                52      0.920570  12 H  s         
-    46     -0.900335  10 C  px               32      0.808946   6 C  py        
-    22      0.712926   4 H  s                24     -0.706779   5 H  s         
-     8     -0.615144   1 C  py               33     -0.454442   6 C  pz        
+    35      1.074413   7 H  s                50     -1.051046  11 H  s         
+    37     -0.927955   8 H  s                52      0.920552  12 H  s         
+    46     -0.900266  10 C  px               32      0.808976   6 C  py        
+    22      0.712943   4 H  s                24     -0.706735   5 H  s         
+     8     -0.615232   1 C  py               33     -0.454484   6 C  pz        
 
- Vector   26  Occ=0.000000D+00  E= 2.596972D-01
+ Vector   26  Occ=0.000000D+00  E= 2.596996D-01
               MO Center= -4.1D-01, -2.4D-01,  2.1D-01, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.825339   2 C  s                 6     -1.270267   1 C  s         
-     7     -1.111726   1 C  px               30     -0.783559   6 C  s         
-    45     -0.781420  10 C  s                31      0.760058   6 C  px        
-    16     -0.721534   2 C  px                8     -0.659711   1 C  py        
-    50      0.631583  11 H  s                46      0.603789  10 C  px        
+    15      2.825401   2 C  s                 6     -1.270268   1 C  s         
+     7     -1.111776   1 C  px               30     -0.783616   6 C  s         
+    45     -0.781449  10 C  s                31      0.760040   6 C  px        
+    16     -0.721477   2 C  px                8     -0.659630   1 C  py        
+    50      0.631758  11 H  s                46      0.603912  10 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.757640D-01
+ Vector   27  Occ=0.000000D+00  E= 3.757642D-01
               MO Center=  5.2D-01,  2.0D-01,  5.8D-03, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.447008   2 C  s                16      2.300010   2 C  px        
-    30     -1.622102   6 C  s                45     -1.620985  10 C  s         
-    47      1.517544  10 C  py               32     -1.494688   6 C  py        
-    17      1.194752   2 C  py                7      0.973935   1 C  px        
-     6      0.907876   1 C  s                46     -0.902588  10 C  px        
+    15      2.446895   2 C  s                16      2.300091   2 C  px        
+    30     -1.622124   6 C  s                45     -1.620932  10 C  s         
+    47      1.517492  10 C  py               32     -1.494662   6 C  py        
+    17      1.194701   2 C  py                7      0.973967   1 C  px        
+     6      0.907938   1 C  s                46     -0.902618  10 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 4.267814D-01
-              MO Center=  5.5D-01,  2.1D-01, -1.6D-02, r^2= 4.1D+00
+ Vector   28  Occ=0.000000D+00  E= 4.267819D-01
+              MO Center=  5.4D-01,  2.1D-01, -1.6D-02, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.684330   2 C  py               31     -2.034274   6 C  px        
-    47      1.890987  10 C  py               30      1.843114   6 C  s         
-    45     -1.847362  10 C  s                16     -1.510334   2 C  px        
-    18     -0.811432   2 C  pz               37      0.811335   8 H  s         
-    52     -0.811499  12 H  s                 8     -0.776144   1 C  py        
+    17      2.684350   2 C  py               31     -2.034207   6 C  px        
+    47      1.891057  10 C  py               30      1.842954   6 C  s         
+    45     -1.847392  10 C  s                16     -1.510212   2 C  px        
+    18     -0.811418   2 C  pz               37      0.811376   8 H  s         
+    52     -0.811538  12 H  s                 8     -0.776140   1 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.472059D-01
+ Vector   29  Occ=0.000000D+00  E= 6.472049D-01
               MO Center= -4.1D-01, -3.0D-01,  7.9D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.586559   1 C  py                4     -0.429193   1 C  py        
-    27     -0.417171   6 C  px               21     -0.383381   4 H  s         
-    23      0.384782   5 H  s                43      0.350432  10 C  py        
-    31      0.336892   6 C  px                7     -0.331594   1 C  px        
-    46     -0.250520  10 C  px               42      0.248894  10 C  px        
+     8      0.586582   1 C  py                4     -0.429201   1 C  py        
+    27     -0.417171   6 C  px               21     -0.383375   4 H  s         
+    23      0.384781   5 H  s                43      0.350436  10 C  py        
+    31      0.336929   6 C  px                7     -0.331574   1 C  px        
+    46     -0.250551  10 C  px               42      0.248894  10 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.717934D-01
+              MO Center= -4.6D-01, -3.7D-01, -5.2D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.809329   1 C  px                9     -0.616393   1 C  pz        
+     3     -0.590761   1 C  px               32     -0.566471   6 C  py        
+    46     -0.546245  10 C  px               16      0.376982   2 C  px        
+    39      0.371295   9 H  s                28      0.362004   6 C  py        
+     5      0.350379   1 C  pz               42      0.343604  10 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.081042D-01
+              MO Center= -7.1D-01, -4.1D-01,  2.6D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.728233   1 C  px                9      0.726233   1 C  pz        
+     8      0.629911   1 C  py                3     -0.448837   1 C  px        
+    19      0.440754   3 H  s                15     -0.420998   2 C  s         
+    14     -0.414099   2 C  pz                5     -0.394335   1 C  pz        
+     4     -0.372003   1 C  py               16      0.336171   2 C  px        
+
+ Vector   32  Occ=0.000000D+00  E= 7.455355D-01
+              MO Center=  3.7D-01,  9.3D-03, -3.5D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.032425   9 H  s                18      0.688227   2 C  pz        
+    16     -0.589963   2 C  px               47      0.578852  10 C  py        
+    31      0.571306   6 C  px                7     -0.527769   1 C  px        
+    14     -0.526440   2 C  pz               38     -0.519407   9 H  s         
+    43     -0.418230  10 C  py               15      0.380588   2 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.793916D-01
+              MO Center=  1.8D-01,  3.6D-02,  7.5D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.972137   1 C  pz               39     -0.561936   9 H  s         
+    18     -0.459961   2 C  pz               38      0.409552   9 H  s         
+    44      0.396865  10 C  pz                5     -0.383189   1 C  pz        
+    19      0.368471   3 H  s                28      0.329761   6 C  py        
+    36      0.313971   8 H  s                51      0.313372  12 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 7.897732D-01
+              MO Center=  6.6D-01,  2.2D-01, -1.6D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.729339  10 C  pz               48     -0.701586  10 C  pz        
+    29     -0.574240   6 C  pz               33      0.555531   6 C  pz        
+    32      0.451674   6 C  py               28     -0.442900   6 C  py        
+    17     -0.374613   2 C  py                8      0.313503   1 C  py        
+    45      0.234424  10 C  s                30     -0.232218   6 C  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.031461D-01
+              MO Center=  6.9D-01,  2.6D-01, -1.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.918799   6 C  pz               18      0.844929   2 C  pz        
+    48     -0.792600  10 C  pz               29      0.616211   6 C  pz        
+    44      0.535107  10 C  pz               47     -0.488725  10 C  py        
+    17      0.466251   2 C  py               15     -0.438183   2 C  s         
+    14     -0.385197   2 C  pz               16      0.369807   2 C  px        
+
+ Vector   36  Occ=0.000000D+00  E= 8.584401D-01
+              MO Center=  6.3D-01,  3.3D-01,  2.4D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.907609   2 C  py               47      0.889259  10 C  py        
+    31     -0.717886   6 C  px               13     -0.555030   2 C  py        
+    16     -0.528956   2 C  px               34      0.494383   7 H  s         
+    49     -0.494524  11 H  s                33     -0.451667   6 C  pz        
+    43     -0.370715  10 C  py               36      0.365976   8 H  s         
+
+ Vector   37  Occ=0.000000D+00  E= 8.621665D-01
+              MO Center= -1.0D-01, -1.1D-01,  8.7D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.189695   2 C  px                7      0.814095   1 C  px        
+    12     -0.670720   2 C  px               18     -0.646399   2 C  pz        
+    47      0.645368  10 C  py               31      0.570378   6 C  px        
+     8      0.526531   1 C  py               17      0.490741   2 C  py        
+    27     -0.355073   6 C  px               14      0.342230   2 C  pz        
+
+ Vector   38  Occ=0.000000D+00  E= 9.342358D-01
+              MO Center= -5.4D-01, -4.1D-01, -7.9D-04, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.954324   2 C  py                8     -1.690185   1 C  py        
+    30      1.382095   6 C  s                45     -1.340690  10 C  s         
+    16     -1.241030   2 C  px                7      0.958780   1 C  px        
+    24     -0.917985   5 H  s                22      0.876184   4 H  s         
+     4      0.636629   1 C  py               18     -0.632081   2 C  pz        
+
+ Vector   39  Occ=0.000000D+00  E= 9.384783D-01
+              MO Center=  1.9D-01, -5.3D-02, -3.0D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -0.807528   9 H  s                17      0.758318   2 C  py        
+    16      0.689044   2 C  px               38      0.685801   9 H  s         
+     6      0.576220   1 C  s                15      0.574367   2 C  s         
+    32     -0.535352   6 C  py               49     -0.480313  11 H  s         
+    46     -0.466856  10 C  px               34     -0.454911   7 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 1.009276D+00
+              MO Center=  1.9D-01, -5.4D-03, -5.7D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.074420  10 C  px               16     -1.015446   2 C  px        
+     9     -0.969926   1 C  pz               37     -0.863869   8 H  s         
+    52     -0.861294  12 H  s                20     -0.847532   3 H  s         
+    32      0.832970   6 C  py                6     -0.733513   1 C  s         
+    35      0.657868   7 H  s                50      0.654954  11 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.053266D+00
+              MO Center= -3.1D-01, -3.2D-01, -1.7D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.049129   3 H  s                46      1.021450  10 C  px        
+    16     -0.902488   2 C  px               32      0.904428   6 C  py        
+    35      0.796728   7 H  s                50      0.793767  11 H  s         
+     6     -0.744085   1 C  s                19     -0.695972   3 H  s         
+    17     -0.613853   2 C  py                9      0.606251   1 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.068008D+00
+              MO Center=  1.4D-01,  5.6D-02,  2.3D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.280680  10 C  px               35     -1.007662   7 H  s         
+    50      1.009845  11 H  s                32     -0.975093   6 C  py        
+    37      0.918961   8 H  s                52     -0.920392  12 H  s         
+    24      0.783307   5 H  s                22     -0.775668   4 H  s         
+     8      0.675153   1 C  py               31     -0.667417   6 C  px        
+
+ Vector   43  Occ=0.000000D+00  E= 1.087008D+00
+              MO Center= -8.7D-01, -5.5D-01,  1.7D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.747672   3 H  s                24     -0.733864   5 H  s         
+    22     -0.720525   4 H  s                18      0.682558   2 C  pz        
+    23      0.621515   5 H  s                21      0.600976   4 H  s         
+    19     -0.515724   3 H  s                17      0.461532   2 C  py        
+     5     -0.448378   1 C  pz               16      0.449168   2 C  px        
+
+ Vector   44  Occ=0.000000D+00  E= 1.090229D+00
+              MO Center= -8.5D-01, -4.7D-01,  2.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      0.993435  10 C  px               21     -0.778667   4 H  s         
+    23      0.760543   5 H  s                32     -0.701474   6 C  py        
+    22      0.614250   4 H  s                31     -0.606046   6 C  px        
+    24     -0.592435   5 H  s                37      0.579701   8 H  s         
+    52     -0.582351  12 H  s                42     -0.465840  10 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.139810D+00
+              MO Center=  1.2D+00,  5.6D-01, -5.5D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.306470  10 C  py               17      1.211954   2 C  py        
+    31     -0.930420   6 C  px               37      0.913393   8 H  s         
+    52     -0.910816  12 H  s                32      0.837750   6 C  py        
+    36     -0.728482   8 H  s                51      0.725613  12 H  s         
+    35      0.714674   7 H  s                50     -0.712876  11 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.155580D+00
+              MO Center= -3.6D-01, -2.4D-01,  1.7D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.182201   2 C  px                7      0.893775   1 C  px        
+    17      0.772777   2 C  py               22      0.728513   4 H  s         
+    24      0.730554   5 H  s                47      0.690147  10 C  py        
+    15      0.658238   2 C  s                31      0.600774   6 C  px        
+     9     -0.578899   1 C  pz               35     -0.579978   7 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.227007D+00
+              MO Center=  1.9D-01,  7.4D-03, -2.7D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.812192   2 C  py               30      1.598583   6 C  s         
+    45     -1.601065  10 C  s                16     -1.577516   2 C  px        
+    31     -1.406332   6 C  px               46      1.322751  10 C  px        
+    18     -0.851459   2 C  pz               47      0.750652  10 C  py        
+    34     -0.692783   7 H  s                49      0.691851  11 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.462435D+00
+              MO Center=  1.6D-01, -2.5D-02, -1.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      3.429689   2 C  px                6      1.808329   1 C  s         
+    17      1.682816   2 C  py               46     -1.505546  10 C  px        
+    32     -1.301467   6 C  py               30     -1.107633   6 C  s         
+    45     -1.104160  10 C  s                18     -0.805051   2 C  pz        
+     7      0.741748   1 C  px               33      0.729118   6 C  pz        
+
+ Vector   49  Occ=0.000000D+00  E= 1.496388D+00
+              MO Center=  3.3D-01,  8.2D-02, -5.5D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.707648   6 C  s                45      1.711645  10 C  s         
+     6      1.350292   1 C  s                26     -1.106501   6 C  s         
+    41     -1.108009  10 C  s                 2     -0.726439   1 C  s         
+    18     -0.665486   2 C  pz               11     -0.518019   2 C  s         
+    37     -0.513866   8 H  s                52     -0.514973  12 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.669775D+00
+              MO Center=  7.1D-01,  3.3D-01,  7.6D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.347662   6 C  s                45     -3.336789  10 C  s         
+    17      1.806414   2 C  py               26     -1.383261   6 C  s         
+    41      1.380152  10 C  s                16     -1.021486   2 C  px        
+    31     -0.726076   6 C  px               47      0.693459  10 C  py        
+    18     -0.546778   2 C  pz               35     -0.463702   7 H  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.889461D+00
+              MO Center= -4.0D-01, -3.1D-01,  3.7D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.249569   1 C  s                16      2.737305   2 C  px        
+    30     -2.717909   6 C  s                45     -2.724101  10 C  s         
+    15      2.254558   2 C  s                 2     -1.599886   1 C  s         
+    17      1.444225   2 C  py               32     -0.957951   6 C  py        
+    47      0.866425  10 C  py               26      0.735530   6 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.083287D+00
+              MO Center= -1.9D-01, -2.3D-01, -1.1D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.458044   2 C  s                 6     -3.094958   1 C  s         
+    11     -1.877086   2 C  s                30     -1.843237   6 C  s         
+    45     -1.845512  10 C  s                 2      1.129368   1 C  s         
+     7     -0.628386   1 C  px               47      0.612180  10 C  py        
+    38     -0.524088   9 H  s                32     -0.500405   6 C  py        
 
 
  center of mass
  --------------
- x =   0.08917482 y =  -0.10810957 z =   0.04503237
+ x =   0.08917394 y =  -0.10811096 z =   0.04502671
 
  moments of inertia (a.u.)
  ------------------
-         189.120087535556         -15.955607226880          -3.880261013030
-         -15.955607226880         218.704465905671          40.468264796041
-          -3.880261013030          40.468264796041         356.630732956783
+         189.119079295092         -15.956049022288          -3.880051045269
+         -15.956049022288         218.703672990177          40.467422815827
+          -3.880051045269          40.467422815827         356.629696005507
 
      Multipole analysis of the density
      ---------------------------------
@@ -10278,19 +15827,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.381166     -1.304651     -1.304651      2.228135
-     1   0 1 0     -0.256716      1.824163      1.824163     -3.905042
-     1   0 0 1     -0.130615     -0.631079     -0.631079      1.131544
+     1   1 0 0     -0.381181     -1.304647     -1.304647      2.228113
+     1   0 1 0     -0.256691      1.824193      1.824193     -3.905078
+     1   0 0 1     -0.130589     -0.630994     -0.630994      1.131400
 
-     2   2 0 0    -19.824039    -72.699322    -72.699322    125.574605
-     2   1 1 0      1.116069     -5.077596     -5.077596     11.271261
-     2   1 0 1     -0.499161     -1.134060     -1.134060      1.768959
-     2   0 2 0    -21.192949    -63.241932    -63.241932    105.290915
-     2   0 1 1      0.350905     12.568707     12.568707    -24.786509
-     2   0 0 2    -19.942361    -20.503282    -20.503282     21.064203
+     2   2 0 0    -19.824010    -72.699095    -72.699095    125.574179
+     2   1 1 0      1.116138     -5.077698     -5.077698     11.271534
+     2   1 0 1     -0.499112     -1.133982     -1.133982      1.768852
+     2   0 2 0    -21.192937    -63.241641    -63.241641    105.290345
+     2   0 1 1      0.350829     12.568420     12.568420    -24.786011
+     2   0 0 2    -19.942288    -20.503155    -20.503155     21.064022
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -10311,28 +15921,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.342763  -1.404321   0.284477    0.001432  -0.002243  -0.010411
-   2 C       0.174657  -0.048110   0.084305    0.017883   0.017445   0.026672
-   3 H      -2.847749  -2.220437  -1.503462    0.003764   0.005542   0.011560
-   4 H      -3.837384  -0.129403   0.827989    0.006354  -0.008964  -0.002698
-   5 H      -2.273543  -2.910808   1.655899   -0.003027   0.007714  -0.007647
-   6 C       2.381830  -1.346912   0.504367   -0.051218   0.033352  -0.004995
-   7 H       2.441502  -2.855462   1.853598    0.002579   0.018609   0.006967
-   8 H       4.143693  -0.300112   0.363932    0.001086  -0.000876  -0.001367
-   9 H       0.992030  -0.401375  -2.594783    0.006431  -0.011492  -0.051453
-  10 C       0.248862   2.442332  -0.640624    0.000164  -0.057191   0.021606
-  11 H      -1.253717   3.701695  -0.131318    0.014312  -0.002579   0.013543
-  12 H       2.087783   3.352926  -0.735461    0.000242   0.000683  -0.001776
+   1 C      -2.342762  -1.404322   0.284470    0.001433  -0.002243  -0.010412
+   2 C       0.174640  -0.048115   0.084282    0.017874   0.017442   0.026669
+   3 H      -2.847741  -2.220436  -1.503466    0.003766   0.005543   0.011561
+   4 H      -3.837374  -0.129400   0.827989    0.006355  -0.008964  -0.002698
+   5 H      -2.273534  -2.910802   1.655900   -0.003027   0.007714  -0.007646
+   6 C       2.381831  -1.346911   0.504354   -0.051211   0.033353  -0.004991
+   7 H       2.441490  -2.855430   1.853612    0.002578   0.018612   0.006966
+   8 H       4.143677  -0.300106   0.363929    0.001082  -0.000879  -0.001367
+   9 H       0.992024  -0.401373  -2.594782    0.006429  -0.011488  -0.051452
+  10 C       0.248873   2.442330  -0.640610    0.000170  -0.057186   0.021605
+  11 H      -1.253699   3.701672  -0.131302    0.014317  -0.002585   0.013543
+  12 H       2.087777   3.352907  -0.735458    0.000235   0.000680  -0.001776
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.11   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     3
- neb: final energy  -156.17356081348856     
+ neb: final energy  -156.17356012092489     
  neb: running bead                     4
 
                                  NWChem DFT Module
@@ -10342,6 +15952,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -10358,9 +15978,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -10389,7 +16009,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -10401,315 +16021,572 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:     62.2
-   Time prior to 1st pass:     62.2
+   Time after variat. SCF:     12.6
+   Time prior to 1st pass:     12.6
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 216103
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.948D+05 #integrals = 8.908D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1152461
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12226574
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.61            85606916
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2954299767 -2.77D+02  1.06D-04  1.89D-05    62.7
- d= 0,ls=0.0,diis     2   -156.2954339535 -3.98D-06  2.28D-05  4.68D-07    63.0
- d= 0,ls=0.0,diis     3   -156.2954339704 -1.69D-08  1.07D-05  4.90D-07    63.3
- d= 0,ls=0.0,diis     4   -156.2954340304 -6.00D-08  3.32D-06  1.49D-08    63.6
- d= 0,ls=0.0,diis     5   -156.2954340320 -1.64D-09  1.15D-06  5.40D-09    63.9
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2954340327 -7.01D-10  2.76D-07  1.43D-10    64.2
- d= 0,ls=0.0,diis     7   -156.2954340327 -2.35D-11  1.21D-07  8.24D-12    64.5
+ d= 0,ls=0.0,diis     1   -156.2954274550 -2.77D+02  1.06D-04  1.89D-05    12.6
+ d= 0,ls=0.0,diis     2   -156.2954314208 -3.97D-06  2.18D-05  4.47D-07    12.7
+ d= 0,ls=0.0,diis     3   -156.2954314302 -9.34D-09  1.13D-05  5.28D-07    12.7
+ d= 0,ls=0.0,diis     4   -156.2954314930 -6.29D-08  3.97D-06  2.71D-08    12.8
 
 
-         Total DFT energy =     -156.295434032742
-      One electron energy =     -448.253984426469
-           Coulomb energy =      195.380975474877
-    Exchange-Corr. energy =      -24.592672353606
- Nuclear repulsion energy =      121.170247272456
+         Total DFT energy =     -156.295431493038
+      One electron energy =     -448.254021047642
+           Coulomb energy =      195.380904177099
+    Exchange-Corr. energy =      -24.592671654119
+ Nuclear repulsion energy =      121.170357031623
 
- Numeric. integr. density =       31.999977514749
+ Numeric. integr. density =       31.999977519680
 
-     Total iterative time =      2.3s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.008414D+01
+ Vector    1  Occ=2.000000D+00  E=-1.013156D+01
+              MO Center=  1.7D-01,  1.2D+00, -5.0D-01, r^2= 9.7D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.969051  10 C  s                10     -0.182322   2 C  s         
+    41      0.109349  10 C  s                45     -0.090392  10 C  s         
+    15      0.034194   2 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.012999D+01
+              MO Center=  1.4D-01, -5.9D-02,  5.7D-02, r^2= 9.8D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.968921   2 C  s                40      0.182422  10 C  s         
+    11      0.109561   2 C  s                15     -0.094169   2 C  s         
+    30      0.031835   6 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011177D+01
+              MO Center= -1.2D+00, -8.0D-01,  1.7D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.986035   1 C  s                 2      0.112746   1 C  s         
+     6     -0.095986   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.008413D+01
               MO Center=  1.3D+00, -7.0D-01,  4.7D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985432   6 C  s         
+    25      0.985433   6 C  s                26      0.106867   6 C  s         
+    30     -0.081671   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.249184D-01
+ Vector    5  Occ=2.000000D+00  E=-8.249228D-01
               MO Center=  1.0D-01,  5.0D-02, -6.2D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.363482   2 C  s                45      0.259836  10 C  s         
-     6      0.193059   1 C  s                11      0.168961   2 C  s         
-    10     -0.167102   2 C  s                30      0.155602   6 C  s         
+    15      0.363484   2 C  s                45      0.259839  10 C  s         
+     6      0.193053   1 C  s                11      0.168962   2 C  s         
+    10     -0.167103   2 C  s                30      0.155600   6 C  s         
+    40     -0.115928  10 C  s                41      0.115441  10 C  s         
+    26      0.097220   6 C  s                 2      0.089446   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.994754D-01
+ Vector    6  Occ=2.000000D+00  E=-6.994772D-01
               MO Center= -7.0D-01, -2.5D-01, -1.2D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.541295   1 C  s                45     -0.352156  10 C  s         
-     1     -0.177584   1 C  s                 2      0.167852   1 C  s         
+     6      0.541288   1 C  s                45     -0.352167  10 C  s         
+     1     -0.177583   1 C  s                 2      0.167851   1 C  s         
+    40      0.117280  10 C  s                13     -0.115773   2 C  py        
+    41     -0.112152  10 C  s                23      0.107238   5 H  s         
+    12     -0.103610   2 C  px               19      0.103915   3 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.717927D-01
+ Vector    7  Occ=2.000000D+00  E=-6.717955D-01
               MO Center=  6.0D-01, -1.5D-01,  1.8D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.422503   6 C  s                45     -0.333815  10 C  s         
+    30      0.422493   6 C  s                45     -0.333807  10 C  s         
     26      0.179425   6 C  s                25     -0.172262   6 C  s         
-     6     -0.162842   1 C  s                12      0.152430   2 C  px        
+     6     -0.162860   1 C  s                12      0.152438   2 C  px        
+    13     -0.125643   2 C  py               40      0.109944  10 C  s         
+    41     -0.107716  10 C  s                34      0.104736   7 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.245658D-01
+ Vector    8  Occ=2.000000D+00  E=-5.245687D-01
               MO Center=  3.0D-01,  2.0D-01,  4.1D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.456869   2 C  s                45     -0.271745  10 C  s         
-    30     -0.251971   6 C  s                43     -0.214616  10 C  py        
-     6     -0.173360   1 C  s         
+    15      0.456862   2 C  s                45     -0.271747  10 C  s         
+    30     -0.251966   6 C  s                43     -0.214622  10 C  py        
+     6     -0.173366   1 C  s                27     -0.134751   6 C  px        
+     3      0.131378   1 C  px               51     -0.120500  12 H  s         
+    10     -0.119215   2 C  s                49     -0.118729  11 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.691379D-01
+ Vector    9  Occ=2.000000D+00  E=-4.691408D-01
               MO Center= -8.1D-02,  2.8D-01, -1.6D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.179756  10 C  px               49     -0.171497  11 H  s         
-    43     -0.155447  10 C  py        
+    42      0.179752  10 C  px               49     -0.171497  11 H  s         
+    43     -0.155452  10 C  py                3     -0.143914   1 C  px        
+    14     -0.135474   2 C  pz               46      0.126381  10 C  px        
+    12      0.123743   2 C  px               50     -0.122555  11 H  s         
+    19      0.117210   3 H  s                 6      0.111678   1 C  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.504740D-01
+ Vector   10  Occ=2.000000D+00  E=-4.504761D-01
               MO Center=  3.7D-01, -1.6D-01,  1.6D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.220347   6 C  px               30      0.188065   6 C  s         
-    42     -0.177141  10 C  px                4      0.171140   1 C  py        
-    12     -0.158982   2 C  px        
+    27      0.220350   6 C  px               30      0.188078   6 C  s         
+    42     -0.177153  10 C  px                4      0.171130   1 C  py        
+    12     -0.158989   2 C  px               51     -0.141128  12 H  s         
+    13      0.136789   2 C  py               23     -0.129015   5 H  s         
+    43     -0.127718  10 C  py               46     -0.127557  10 C  px        
 
- Vector   11  Occ=2.000000D+00  E=-4.307250D-01
+ Vector   11  Occ=2.000000D+00  E=-4.307270D-01
               MO Center= -2.8D-01, -3.6D-01,  1.0D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.197030   6 C  py                5      0.178544   1 C  pz        
-    21      0.169345   4 H  s                 3     -0.150295   1 C  px        
+    28      0.197030   6 C  py                5      0.178538   1 C  pz        
+    21      0.169344   4 H  s                 3     -0.150298   1 C  px        
+    22      0.144745   4 H  s                13      0.142220   2 C  py        
+    44      0.141070  10 C  pz                9      0.133928   1 C  pz        
+    32      0.126520   6 C  py               34     -0.126055   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.938509D-01
+ Vector   12  Occ=2.000000D+00  E=-3.938529D-01
               MO Center= -4.1D-01, -3.5D-01, -8.5D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.274044   1 C  pz                9      0.218561   1 C  pz        
-    19     -0.192657   3 H  s                20     -0.174710   3 H  s         
-    28     -0.156877   6 C  py        
+     5      0.274048   1 C  pz                9      0.218565   1 C  pz        
+    19     -0.192661   3 H  s                20     -0.174714   3 H  s         
+    28     -0.156873   6 C  py               43     -0.134051  10 C  py        
+    49     -0.125770  11 H  s                47     -0.122539  10 C  py        
+    34      0.120582   7 H  s                35      0.120762   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.723324D-01
+ Vector   13  Occ=2.000000D+00  E=-3.723325D-01
               MO Center= -4.7D-01, -3.2D-01,  2.0D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.275636   1 C  py                8      0.223018   1 C  py        
-    23     -0.212468   5 H  s                24     -0.200413   5 H  s         
-    42      0.182177  10 C  px        
+     4      0.275645   1 C  py                8      0.223026   1 C  py        
+    23     -0.212473   5 H  s                24     -0.200419   5 H  s         
+    42      0.182176  10 C  px               21      0.144737   4 H  s         
+    51      0.142639  12 H  s                52      0.141073  12 H  s         
+    22      0.136573   4 H  s                27     -0.135918   6 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.468280D-01
-              MO Center=  2.4D-01, -9.7D-02,  8.7D-02, r^2= 3.2D+00
+ Vector   14  Occ=2.000000D+00  E=-3.468309D-01
+              MO Center=  2.4D-01, -9.6D-02,  8.7D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.270391   1 C  px               12     -0.262515   2 C  px        
-    27      0.218243   6 C  px                7      0.210502   1 C  px        
-    37      0.187515   8 H  s                16     -0.176815   2 C  px        
-    36      0.161791   8 H  s                52      0.160610  12 H  s         
-    42      0.153620  10 C  px        
+     3      0.270387   1 C  px               12     -0.262515   2 C  px        
+    27      0.218244   6 C  px                7      0.210498   1 C  px        
+    37      0.187511   8 H  s                16     -0.176815   2 C  px        
+    36      0.161790   8 H  s                52      0.160606  12 H  s         
+    42      0.153628  10 C  px               31      0.142103   6 C  px        
 
- Vector   15  Occ=2.000000D+00  E=-3.308717D-01
+ Vector   15  Occ=2.000000D+00  E=-3.308724D-01
               MO Center=  2.4D-01,  1.9D-01, -1.7D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.251501   2 C  py               44      0.229939  10 C  pz        
-    48      0.197866  10 C  pz               39     -0.195442   9 H  s         
-    17      0.184871   2 C  py               29      0.174030   6 C  pz        
+    13      0.251503   2 C  py               44      0.229935  10 C  pz        
+    48      0.197862  10 C  pz               39     -0.195437   9 H  s         
+    17      0.184873   2 C  py               29      0.174032   6 C  pz        
+    35      0.145927   7 H  s                43     -0.144322  10 C  py        
+    33      0.142879   6 C  pz               42      0.140710  10 C  px        
 
- Vector   16  Occ=2.000000D+00  E=-2.104603D-01
+ Vector   16  Occ=2.000000D+00  E=-2.104619D-01
               MO Center=  6.7D-01, -2.4D-01,  1.8D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.317402   6 C  pz               18      0.310626   2 C  pz        
-    29      0.276887   6 C  pz               14      0.271899   2 C  pz        
-    32      0.231272   6 C  py               39      0.230752   9 H  s         
-    28      0.211075   6 C  py               48     -0.201509  10 C  pz        
-    44     -0.184472  10 C  pz        
+    33      0.317390   6 C  pz               18      0.310630   2 C  pz        
+    29      0.276878   6 C  pz               14      0.271905   2 C  pz        
+    32      0.231273   6 C  py               39      0.230753   9 H  s         
+    28      0.211077   6 C  py               48     -0.201514  10 C  pz        
+    44     -0.184478  10 C  pz               38      0.119343   9 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 4.190691D-02
-              MO Center=  4.5D-01, -3.7D-01, -2.0D-02, r^2= 2.7D+00
+ Vector   17  Occ=0.000000D+00  E= 4.191020D-02
+              MO Center=  4.5D-01, -3.7D-01, -1.9D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.649278   2 C  pz               39      0.508672   9 H  s         
-    33     -0.503562   6 C  pz               20      0.417069   3 H  s         
-    14      0.357041   2 C  pz               32     -0.321956   6 C  py        
-    29     -0.245556   6 C  pz               17      0.189775   2 C  py        
-    28     -0.169252   6 C  py               50     -0.160772  11 H  s         
+    18      0.649296   2 C  pz               39      0.508531   9 H  s         
+    33     -0.503590   6 C  pz               20      0.417046   3 H  s         
+    14      0.357046   2 C  pz               32     -0.321978   6 C  py        
+    29     -0.245573   6 C  pz               17      0.189777   2 C  py        
+    28     -0.169256   6 C  py               50     -0.160846  11 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 5.419901D-02
+ Vector   18  Occ=0.000000D+00  E= 5.418963D-02
               MO Center=  7.4D-02,  6.5D-01, -1.0D+00, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.047375   9 H  s                45     -0.902293  10 C  s         
-    48      0.627948  10 C  pz               50      0.438953  11 H  s         
-     6     -0.306221   1 C  s                44      0.275833  10 C  pz        
-    22      0.256441   4 H  s                30     -0.239866   6 C  s         
-    20      0.197555   3 H  s                46      0.194556  10 C  px        
+    39      1.047435   9 H  s                45     -0.902260  10 C  s         
+    48      0.627941  10 C  pz               50      0.438918  11 H  s         
+     6     -0.306208   1 C  s                44      0.275837  10 C  pz        
+    22      0.256392   4 H  s                30     -0.239815   6 C  s         
+    20      0.197605   3 H  s                46      0.194564  10 C  px        
 
- Vector   19  Occ=0.000000D+00  E= 1.351149D-01
+ Vector   19  Occ=0.000000D+00  E= 1.351154D-01
               MO Center=  1.9D-01, -5.9D-02,  1.5D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.309365   1 C  s                52     -1.013168  12 H  s         
-    24     -0.927977   5 H  s                37     -0.666290   8 H  s         
-    45      0.663214  10 C  s                30      0.574783   6 C  s         
-    22     -0.528308   4 H  s                31      0.475782   6 C  px        
-    46      0.466246  10 C  px               35     -0.451932   7 H  s         
+     6      1.309375   1 C  s                52     -1.013202  12 H  s         
+    24     -0.927973   5 H  s                37     -0.666267   8 H  s         
+    45      0.663276  10 C  s                30      0.574767   6 C  s         
+    22     -0.528333   4 H  s                31      0.475767   6 C  px        
+    46      0.466249  10 C  px               35     -0.451917   7 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.682042D-01
-              MO Center= -2.7D-01,  6.3D-01, -6.3D-02, r^2= 5.1D+00
+ Vector   20  Occ=0.000000D+00  E= 1.682024D-01
+              MO Center= -2.7D-01,  6.3D-01, -6.4D-02, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.079033  11 H  s                22      0.875576   4 H  s         
-    52     -0.856599  12 H  s                46      0.814802  10 C  px        
-     7      0.723430   1 C  px                6     -0.560747   1 C  s         
-    48     -0.476863  10 C  pz               35      0.450341   7 H  s         
-    20      0.442273   3 H  s                37     -0.434106   8 H  s         
+    50      1.079189  11 H  s                22      0.875755   4 H  s         
+    52     -0.856504  12 H  s                46      0.814812  10 C  px        
+     7      0.723436   1 C  px                6     -0.560719   1 C  s         
+    48     -0.476903  10 C  pz               35      0.450065   7 H  s         
+    20      0.442235   3 H  s                37     -0.433932   8 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.725588D-01
+ Vector   21  Occ=0.000000D+00  E= 1.725580D-01
               MO Center= -3.6D-01, -7.5D-01,  5.7D-01, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.052651   4 H  s                24     -0.965352   5 H  s         
-     8     -0.956016   1 C  py               35     -0.899004   7 H  s         
-    37      0.673512   8 H  s                32     -0.587765   6 C  py        
-     6     -0.463503   1 C  s                33      0.364110   6 C  pz        
-    47     -0.330633  10 C  py                4     -0.256272   1 C  py        
+    22      1.052448   4 H  s                24     -0.965331   5 H  s         
+     8     -0.955985   1 C  py               35     -0.899102   7 H  s         
+    37      0.673597   8 H  s                32     -0.587792   6 C  py        
+     6     -0.463453   1 C  s                33      0.364155   6 C  pz        
+    47     -0.330529  10 C  py                4     -0.256267   1 C  py        
 
- Vector   22  Occ=0.000000D+00  E= 1.844053D-01
+ Vector   22  Occ=0.000000D+00  E= 1.844011D-01
               MO Center= -6.6D-01,  3.2D-01, -1.9D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.675061   1 C  s                45     -1.211790  10 C  s         
-    50      1.217441  11 H  s                20     -1.001866   3 H  s         
-    24     -0.661489   5 H  s                47     -0.617902  10 C  py        
-    52      0.614793  12 H  s                22     -0.525855   4 H  s         
-    48     -0.359419  10 C  pz               30     -0.342105   6 C  s         
+     6      1.675026   1 C  s                45     -1.211907  10 C  s         
+    50      1.217401  11 H  s                20     -1.001826   3 H  s         
+    24     -0.661515   5 H  s                47     -0.617897  10 C  py        
+    52      0.614968  12 H  s                22     -0.525913   4 H  s         
+    48     -0.359405  10 C  pz               30     -0.341881   6 C  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.029745D-01
+ Vector   23  Occ=0.000000D+00  E= 2.029770D-01
               MO Center=  1.3D+00, -1.5D-01,  4.0D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.827247   6 C  s                45     -1.255056  10 C  s         
-    37     -1.204035   8 H  s                35     -1.044209   7 H  s         
-    52      0.765263  12 H  s                 6     -0.590385   1 C  s         
-    50      0.551346  11 H  s                31      0.388884   6 C  px        
-    15      0.383898   2 C  s                16     -0.348925   2 C  px        
+    30      1.827211   6 C  s                45     -1.255011  10 C  s         
+    37     -1.204012   8 H  s                35     -1.044243   7 H  s         
+    52      0.765228  12 H  s                 6     -0.590589   1 C  s         
+    50      0.551208  11 H  s                31      0.388917   6 C  px        
+    15      0.384182   2 C  s                16     -0.348961   2 C  px        
 
- Vector   24  Occ=0.000000D+00  E= 2.106108D-01
+ Vector   24  Occ=0.000000D+00  E= 2.106102D-01
               MO Center= -1.2D+00, -7.5D-01, -2.1D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.498137   3 H  s                 9      1.302208   1 C  pz        
-    22     -0.904311   4 H  s                24     -0.747064   5 H  s         
-    15      0.629463   2 C  s                30     -0.539933   6 C  s         
-    45     -0.493164  10 C  s                18     -0.386495   2 C  pz        
-     5      0.335075   1 C  pz               50      0.321591  11 H  s         
+    20      1.498091   3 H  s                 9      1.302189   1 C  pz        
+    22     -0.904337   4 H  s                24     -0.747077   5 H  s         
+    15      0.629446   2 C  s                30     -0.540343   6 C  s         
+    45     -0.492866  10 C  s                18     -0.386463   2 C  pz        
+     5      0.335068   1 C  pz               50      0.321427  11 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.424693D-01
+ Vector   25  Occ=0.000000D+00  E= 2.424688D-01
               MO Center=  2.0D-01, -1.9D-01,  3.5D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.973370   5 H  s                35     -0.936126   7 H  s         
-    52     -0.897869  12 H  s                46      0.874561  10 C  px        
-    50      0.859236  11 H  s                37      0.784640   8 H  s         
-    22     -0.693223   4 H  s                 7     -0.681564   1 C  px        
-    32     -0.594712   6 C  py                6     -0.575538   1 C  s         
+    24      0.973392   5 H  s                35     -0.936133   7 H  s         
+    52     -0.897867  12 H  s                46      0.874527  10 C  px        
+    50      0.859137  11 H  s                37      0.784662   8 H  s         
+    22     -0.693184   4 H  s                 7     -0.681620   1 C  px        
+    32     -0.594708   6 C  py                6     -0.575628   1 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.648337D-01
+ Vector   26  Occ=0.000000D+00  E= 2.648323D-01
               MO Center= -3.5D-01, -2.3D-01,  1.3D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.932478   2 C  s                 6     -1.142438   1 C  s         
-     7     -0.986875   1 C  px               45     -0.959374  10 C  s         
-    47      0.899456  10 C  py                8     -0.783238   1 C  py        
-    30     -0.775113   6 C  s                16     -0.743625   2 C  px        
-    35      0.622439   7 H  s                31      0.547611   6 C  px        
+    15      2.932459   2 C  s                 6     -1.142356   1 C  s         
+     7     -0.986821   1 C  px               45     -0.959416  10 C  s         
+    47      0.899521  10 C  py                8     -0.783249   1 C  py        
+    30     -0.775173   6 C  s                16     -0.743593   2 C  px        
+    35      0.622489   7 H  s                31      0.547564   6 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.591581D-01
+ Vector   27  Occ=0.000000D+00  E= 3.591573D-01
               MO Center=  3.2D-01,  2.1D-01, -6.8D-02, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.967089   2 C  py               45     -1.799165  10 C  s         
-    47      1.660041  10 C  py               16      1.522522   2 C  px        
-    32     -1.297689   6 C  py               15      1.221930   2 C  s         
-     7      1.173675   1 C  px                6      1.070421   1 C  s         
-    37      1.026134   8 H  s                35     -1.010398   7 H  s         
+    17      1.967102   2 C  py               45     -1.799055  10 C  s         
+    47      1.659980  10 C  py               16      1.522488   2 C  px        
+    32     -1.297716   6 C  py               15      1.221695   2 C  s         
+     7      1.173726   1 C  px                6      1.070450   1 C  s         
+    37      1.026215   8 H  s                35     -1.010478   7 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.385735D-01
+ Vector   28  Occ=0.000000D+00  E= 4.385795D-01
               MO Center=  9.9D-01, -4.9D-01,  3.4D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.802123   6 C  s                16     -2.483304   2 C  px        
-    31     -2.466850   6 C  px               15     -2.034607   2 C  s         
-    17      1.688458   2 C  py               32      1.098414   6 C  py        
-    18     -1.013125   2 C  pz               46      0.890570  10 C  px        
-     8     -0.859278   1 C  py               33     -0.838804   6 C  pz        
+    30      2.802239   6 C  s                16     -2.483377   2 C  px        
+    31     -2.466921   6 C  px               15     -2.034834   2 C  s         
+    17      1.688379   2 C  py               32      1.098439   6 C  py        
+    18     -1.013160   2 C  pz               46      0.890550  10 C  px        
+     8     -0.859278   1 C  py               33     -0.838912   6 C  pz        
 
- Vector   29  Occ=0.000000D+00  E= 6.439312D-01
+ Vector   29  Occ=0.000000D+00  E= 6.439298D-01
               MO Center= -5.4D-01,  7.4D-02, -1.3D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.614945   1 C  py               46     -0.577417  10 C  px        
-     4     -0.466072   1 C  py               42      0.444707  10 C  px        
-    23      0.388215   5 H  s                 9     -0.378562   1 C  pz        
-    47     -0.349488  10 C  py               15     -0.321145   2 C  s         
-    43      0.305356  10 C  py               51      0.302127  12 H  s         
+     8      0.614906   1 C  py               46     -0.577407  10 C  px        
+     4     -0.466068   1 C  py               42      0.444713  10 C  px        
+    23      0.388208   5 H  s                 9     -0.378549   1 C  pz        
+    47     -0.349504  10 C  py               15     -0.321167   2 C  s         
+    43      0.305364  10 C  py               51      0.302131  12 H  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.820817D-01
+              MO Center= -2.5D-01, -4.1D-01,  3.3D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.880970   1 C  px                3     -0.637405   1 C  px        
+    16      0.547105   2 C  px               46     -0.508105  10 C  px        
+    32     -0.486137   6 C  py               47      0.364354  10 C  py        
+     9     -0.325259   1 C  pz                6      0.310772   1 C  s         
+    43     -0.311049  10 C  py               34     -0.298555   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.187238D-01
+              MO Center= -2.8D-01, -4.3D-01,  3.0D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.646388   1 C  py                9      0.614596   1 C  pz        
+     7      0.570557   1 C  px               16      0.465423   2 C  px        
+    14     -0.387752   2 C  pz                3     -0.377070   1 C  px        
+    48      0.377179  10 C  pz               19      0.373119   3 H  s         
+    33      0.373782   6 C  pz                5     -0.358150   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.293314D-01
+              MO Center=  2.2D-01,  2.5D-01, -1.5D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.866132  10 C  py               16     -0.669201   2 C  px        
+     9      0.539051   1 C  pz               15      0.509317   2 C  s         
+    43     -0.489317  10 C  py               29     -0.469365   6 C  pz        
+    44      0.457292  10 C  pz                7     -0.454796   1 C  px        
+    30      0.408460   6 C  s                33      0.401494   6 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.818648D-01
+              MO Center=  3.3D-01,  3.1D-01, -9.9D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.835329  10 C  pz               47     -0.782113  10 C  py        
+    18      0.772175   2 C  pz               33     -0.695950   6 C  pz        
+    44      0.642065  10 C  pz               29      0.553753   6 C  pz        
+     8      0.471245   1 C  py               30     -0.450826   6 C  s         
+    16      0.379417   2 C  px               17     -0.343679   2 C  py        
+
+ Vector   34  Occ=0.000000D+00  E= 7.995996D-01
+              MO Center=  1.1D-01,  3.3D-01, -3.4D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.010542   2 C  pz                9     -0.903210   1 C  pz        
+    39      0.737298   9 H  s                16      0.723952   2 C  px        
+    30     -0.657822   6 C  s                38     -0.550586   9 H  s         
+    45      0.545304  10 C  s                32      0.453455   6 C  py        
+    51     -0.420180  12 H  s                17     -0.404487   2 C  py        
+
+ Vector   35  Occ=0.000000D+00  E= 8.129493D-01
+              MO Center=  5.9D-01,  5.8D-02,  9.5D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.634373  10 C  pz               47     -0.604208  10 C  py        
+    16      0.598013   2 C  px               30     -0.572067   6 C  s         
+    39     -0.556378   9 H  s                33      0.528196   6 C  pz        
+    17     -0.492811   2 C  py               29     -0.471968   6 C  pz        
+    44      0.470064  10 C  pz               28     -0.458807   6 C  py        
+
+ Vector   36  Occ=0.000000D+00  E= 8.606904D-01
+              MO Center=  3.8D-01, -4.2D-01,  3.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.033767   2 C  py               18     -0.899107   2 C  pz        
+    47      0.824092  10 C  py               34      0.587287   7 H  s         
+     7      0.552039   1 C  px               13     -0.526705   2 C  py        
+    14      0.491134   2 C  pz               31     -0.440326   6 C  px        
+    45     -0.438944  10 C  s                39     -0.379423   9 H  s         
+
+ Vector   37  Occ=0.000000D+00  E= 8.676633D-01
+              MO Center=  5.5D-01, -3.4D-01,  2.9D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.900098   2 C  px                7      0.744625   1 C  px        
+    12     -0.683869   2 C  px               36     -0.574287   8 H  s         
+    31      0.564784   6 C  px               17      0.470679   2 C  py        
+    48     -0.418442  10 C  pz               27     -0.388096   6 C  px        
+    33      0.381423   6 C  pz               39     -0.344002   9 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.099114D-01
+              MO Center= -2.9D-01, -2.0D-01, -1.9D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.581863   2 C  py                8     -1.227979   1 C  py        
+    48     -0.726257  10 C  pz               30      0.713103   6 C  s         
+    22      0.676186   4 H  s                16     -0.672450   2 C  px        
+    45     -0.654808  10 C  s                 7      0.646661   1 C  px        
+     9     -0.615867   1 C  pz               39     -0.599810   9 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.794599D-01
+              MO Center=  5.4D-01,  4.4D-01, -3.5D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.283487  10 C  px               16     -1.142856   2 C  px        
+    52     -1.007131  12 H  s                37     -0.775091   8 H  s         
+     6     -0.740619   1 C  s                32      0.680548   6 C  py        
+    39      0.658867   9 H  s                18      0.570627   2 C  pz        
+    31      0.572929   6 C  px               42     -0.568605  10 C  px        
+
+ Vector   40  Occ=0.000000D+00  E= 1.002819D+00
+              MO Center= -7.0D-01, -4.9D-01, -1.9D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     -1.120088   1 C  pz                8      1.062773   1 C  py        
+    24      0.999370   5 H  s                17     -0.809650   2 C  py        
+    20     -0.799635   3 H  s                45      0.765399  10 C  s         
+     7     -0.696808   1 C  px               46      0.620463  10 C  px        
+     5      0.605203   1 C  pz               18      0.582762   2 C  pz        
+
+ Vector   41  Occ=0.000000D+00  E= 1.025659D+00
+              MO Center= -1.1D-01,  5.6D-01,  5.6D-02, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.070589  11 H  s                46      0.957728  10 C  px        
+    16     -0.837372   2 C  px               32      0.839447   6 C  py        
+    49     -0.728430  11 H  s                35      0.624043   7 H  s         
+    18     -0.601335   2 C  pz                6     -0.567719   1 C  s         
+    52     -0.565917  12 H  s                17     -0.484837   2 C  py        
+
+ Vector   42  Occ=0.000000D+00  E= 1.065007D+00
+              MO Center=  2.5D-01, -2.2D-01,  2.1D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -1.123995   8 H  s                32      1.049040   6 C  py        
+    35      0.992319   7 H  s                22      0.877754   4 H  s         
+    46     -0.864876  10 C  px               31      0.806953   6 C  px        
+    50     -0.758228  11 H  s                52      0.726573  12 H  s         
+     8     -0.684035   1 C  py               20     -0.565230   3 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.079428D+00
+              MO Center= -5.1D-01, -5.2D-01, -1.0D-01, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.058648   3 H  s                22     -0.807055   4 H  s         
+    37     -0.774008   8 H  s                35      0.680162   7 H  s         
+    19     -0.671184   3 H  s                21      0.635661   4 H  s         
+    32      0.577892   6 C  py               39     -0.530007   9 H  s         
+    33     -0.524372   6 C  pz                9      0.513432   1 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.091744D+00
+              MO Center= -8.1D-01, -7.1D-01,  2.3D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.909721   5 H  s                24     -0.769396   5 H  s         
+    46      0.753302  10 C  px               21     -0.504128   4 H  s         
+    31     -0.499950   6 C  px               32     -0.496445   6 C  py        
+    22      0.399139   4 H  s                19     -0.396919   3 H  s         
+    20      0.389694   3 H  s                51     -0.352361  12 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.137663D+00
+              MO Center= -6.5D-01,  2.4D-01,  1.7D-02, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.207648   2 C  py               47      1.094099  10 C  py        
+    24      0.834335   5 H  s                52     -0.801442  12 H  s         
+    50     -0.781145  11 H  s                49      0.670042  11 H  s         
+    46      0.595117  10 C  px               30      0.573296   6 C  s         
+    16     -0.554848   2 C  px                7      0.540738   1 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.140243D+00
+              MO Center=  6.4D-01, -1.7D-01,  1.9D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.020836   6 C  px               35     -0.998753   7 H  s         
+    47     -0.827763  10 C  py               17     -0.770551   2 C  py        
+    37     -0.735254   8 H  s                24      0.721308   5 H  s         
+    32     -0.687782   6 C  py               52      0.670441  12 H  s         
+    16      0.645167   2 C  px               51     -0.648233  12 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.217566D+00
+              MO Center=  2.3D-01,  3.4D-01, -2.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      3.076349   2 C  px               30     -1.895703   6 C  s         
+    31      1.152412   6 C  px               45      1.149427  10 C  s         
+    46     -1.130004  10 C  px               17     -1.089253   2 C  py        
+    15      0.865754   2 C  s                 6      0.854188   1 C  s         
+    18      0.812955   2 C  pz               12     -0.663190   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.460446D+00
+              MO Center=  4.0D-01, -4.4D-01,  1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.603781   6 C  s                16     -1.711904   2 C  px        
+    26     -1.231073   6 C  s                11     -0.824495   2 C  s         
+    45      0.826869  10 C  s                37     -0.746576   8 H  s         
+     2     -0.673914   1 C  s                 7     -0.644443   1 C  px        
+    32      0.622771   6 C  py               15      0.564753   2 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.495005D+00
+              MO Center=  7.5D-01, -5.1D-01,  2.2D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.453607   2 C  py               45     -2.408883  10 C  s         
+    32     -1.952979   6 C  py               16      1.751956   2 C  px        
+     6      1.675792   1 C  s                18     -1.559618   2 C  pz        
+    31     -1.423398   6 C  px               30      1.137450   6 C  s         
+    33      1.041812   6 C  pz               35     -0.904281   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.761962D+00
+              MO Center=  1.9D-01,  3.5D-01, -1.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      3.112308  10 C  s                 6      2.385490   1 C  s         
+    30     -1.526056   6 C  s                41     -1.524398  10 C  s         
+    15     -1.319592   2 C  s                 2     -0.985875   1 C  s         
+    16      0.954289   2 C  px               26      0.788013   6 C  s         
+    47     -0.611377  10 C  py               52     -0.611369  12 H  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.829789D+00
+              MO Center=  4.3D-01, -6.5D-02,  1.3D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.665014   2 C  s                30     -3.649598   6 C  s         
+    45     -2.578710  10 C  s                16      1.871725   2 C  px        
+    11     -1.579822   2 C  s                 6      1.147408   1 C  s         
+    26      1.009385   6 C  s                32     -0.903880   6 C  py        
+    31      0.780762   6 C  px               41      0.735094  10 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.042432D+00
+              MO Center= -6.5D-01, -2.8D-01, -8.3D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.671785   1 C  s                15     -2.435900   2 C  s         
+    45     -2.110621  10 C  s                17      1.674977   2 C  py        
+     2     -1.649911   1 C  s                16      1.362984   2 C  px        
+    41      0.985474  10 C  s                11      0.953234   2 C  s         
+     7      0.899194   1 C  px               30      0.889457   6 C  s         
 
 
  center of mass
  --------------
- x =   0.13168087 y =  -0.18596890 z =   0.07058360
+ x =   0.13168688 y =  -0.18597151 z =   0.07057860
 
  moments of inertia (a.u.)
  ------------------
-         198.190199250599         -21.598935451493         -15.078204092319
-         -21.598935451493         231.934292629869          60.957078870662
-         -15.078204092319          60.957078870662         344.371224609726
+         198.190287486644         -21.599128601622         -15.079113883469
+         -21.599128601622         231.933893780842          60.956939711263
+         -15.079113883469          60.956939711263         344.369973867117
 
      Multipole analysis of the density
      ---------------------------------
@@ -10718,19 +16595,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.249060     -1.780574     -1.780574      3.312088
-     1   0 1 0      0.138419      3.014481      3.014481     -5.890544
-     1   0 0 1     -0.050005     -0.916567     -0.916567      1.783130
+     1   1 0 0     -0.248971     -1.780606     -1.780606      3.312241
+     1   0 1 0      0.138334      3.014472      3.014472     -5.890611
+     1   0 0 1     -0.049968     -0.916485     -0.916485      1.783002
 
-     2   2 0 0    -19.530449    -71.262995    -71.262995    122.995541
-     2   1 1 0      0.659556     -6.890496     -6.890496     14.440548
-     2   1 0 1     -0.258142     -4.572065     -4.572065      8.885988
-     2   0 2 0    -19.449269    -60.587436    -60.587436    101.725603
-     2   0 1 1     -0.034450     19.042088     19.042088    -38.118625
-     2   0 0 2    -20.882874    -26.310002    -26.310002     31.737130
+     2   2 0 0    -19.530139    -71.262595    -71.262595    122.995050
+     2   1 1 0      0.659441     -6.890588     -6.890588     14.440616
+     2   1 0 1     -0.258149     -4.572298     -4.572298      8.886447
+     2   0 2 0    -19.449143    -60.587284    -60.587284    101.725425
+     2   0 1 1     -0.034405     19.042007     19.042007    -38.118418
+     2   0 0 2    -20.882801    -26.310096    -26.310096     31.737392
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -10751,43 +16689,69 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.285163  -1.504864   0.316434   -0.004384  -0.004972  -0.006181
-   2 C       0.255735  -0.194131   0.145789   -0.012549   0.039634  -0.067197
-   3 H      -2.894534  -2.134819  -1.527826    0.003606   0.002818   0.011641
-   4 H      -3.723286  -0.235240   1.035415    0.006068  -0.006225  -0.002990
-   5 H      -2.203198  -3.134233   1.547896   -0.002355   0.006557  -0.004395
-   6 C       2.389447  -1.322696   0.885752   -0.003699  -0.004154  -0.017517
-   7 H       2.390331  -2.955167   2.088280    0.000339   0.015295   0.006179
-   8 H       4.182448  -0.334885   0.742630   -0.000996  -0.000300  -0.000210
-   9 H       0.386324   0.689929  -2.930387    0.021692  -0.081190  -0.009785
-  10 C       0.319359   2.267580  -0.985133   -0.021415   0.030165   0.074752
-  11 H      -1.086531   3.594855  -0.310616    0.014138   0.001098   0.020249
-  12 H       2.184271   3.143684  -1.039317   -0.000444   0.001273  -0.004547
+   1 C      -2.285151  -1.504863   0.316422   -0.004382  -0.004969  -0.006182
+   2 C       0.255755  -0.194162   0.145758   -0.012538   0.039620  -0.067193
+   3 H      -2.894545  -2.134816  -1.527831    0.003606   0.002818   0.011642
+   4 H      -3.723277  -0.235243   1.035426    0.006065  -0.006225  -0.002989
+   5 H      -2.203193  -3.134234   1.547884   -0.002355   0.006556  -0.004394
+   6 C       2.389445  -1.322681   0.885773   -0.003705  -0.004148  -0.017517
+   7 H       2.390322  -2.955149   2.088277    0.000339   0.015300   0.006177
+   8 H       4.182436  -0.334888   0.742648   -0.001000  -0.000303  -0.000210
+   9 H       0.386310   0.689913  -2.930400    0.021691  -0.081189  -0.009786
+  10 C       0.319359   2.267582  -0.985137   -0.021409   0.030166   0.074748
+  11 H      -1.086528   3.594875  -0.310567    0.014133   0.001104   0.020250
+  12 H       2.184269   3.143678  -1.039335   -0.000446   0.001272  -0.004546
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     4
- neb: final energy  -156.29543403274189     
- neb: sum0,sum0_old=   3.9716334348084255E-002   4.0759521808482316E-002                    1 T   1.0000000000000002E-002
+ neb: final energy  -156.29543149303802     
+ neb: sum0a,sum0b,sum0,sum0_old=   4.0748365839049894E-002   3.9705651679585036E-002   3.9705651679585036E-002   4.0748365839049894E-002                    1 T   1.0000000000000002E-002
+ neb: imax,Gmax=                  114   6.3639021688124880E-002
 
  neb: Path Energy #                    5
- ----------------------------
- neb:                     1  -156.37324321641793     
- neb:                     2  -156.29568576912880     
- neb:                     3  -156.17356081348856     
- neb:                     4  -156.29543403274189     
- neb:                     5  -156.37324274043999     
+ neb: ----------------------------
+ neb:                     1  -156.37324303475660     
+ neb:                     2  -156.29568824536119     
+ neb:                     3  -156.17356012092489     
+ neb:                     4  -156.29543149303802     
+ neb:                     5  -156.37324255931964     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.156E+03                                            *                               
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                 *                                          *          
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb:                                                                                       
+ neb: -0.156E+03 *                                                                         *
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.300E+01                            0.500E+01
+ neb:                                            Path
 
-
- XYZ FILE for bead_list:bead_list                                         
+ XYZ FILE for bead_list:bead                                              
  ------------------------------------------
                    12
- energy=  -156.37324321641793     
+energy=   -156.373243
 C          -1.300280   -0.634751    0.116911
 C           0.005174    0.129343    0.001902
 H          -1.454897   -1.265552   -0.768832
@@ -10801,49 +16765,49 @@ C           0.058497    1.462640    0.021371
 H          -0.837380    2.067801    0.121336
 H           0.999949    1.996997   -0.061952
                    12
- energy=  -156.29568576912880     
-C          -1.269569   -0.689256    0.134601
-C           0.046417    0.055259    0.029481
-H          -1.480895   -1.219628   -0.782821
-H          -2.091336   -0.013149    0.328169
-H          -1.241008   -1.422085    0.933038
-C           1.251029   -0.722235    0.059888
-H           1.318936   -1.456245    0.853614
-H           2.171012   -0.140348   -0.008140
-H           0.851604   -0.788161   -1.201074
-C           0.095380    1.376954   -0.158604
-H          -0.749628    2.013123    0.023688
-H           1.053183    1.883922   -0.228287
+energy=   -156.295688
+C          -1.269564   -0.689259    0.134589
+C           0.046408    0.055272    0.029449
+H          -1.480896   -1.219634   -0.782820
+H          -2.091330   -0.013153    0.328167
+H          -1.241004   -1.422082    0.933042
+C           1.251017   -0.722242    0.059856
+H           1.318939   -1.456228    0.853654
+H           2.171013   -0.140352   -0.008142
+H           0.851596   -0.788153   -1.201065
+C           0.095387    1.376955   -0.158582
+H          -0.749617    2.013111    0.023685
+H           1.053178    1.883917   -0.228283
                    12
- energy=  -156.17356081348856     
-C          -1.239736   -0.743134    0.150539
-C           0.092425   -0.025458    0.044612
-H          -1.506963   -1.175004   -0.795598
-H          -2.030655   -0.068477    0.438153
-H          -1.203106   -1.540333    0.876264
-C           1.260410   -0.712755    0.266899
-H           1.291987   -1.511045    0.980882
-H           2.192747   -0.158812    0.192584
-H           0.524960   -0.212398   -1.373100
-C           0.131692    1.292426   -0.339003
-H          -0.663438    1.958852   -0.069491
-H           1.104807    1.774291   -0.389189
+energy=   -156.173560
+C          -1.239736   -0.743135    0.150535
+C           0.092416   -0.025462    0.044600
+H          -1.506959   -1.175004   -0.795600
+H          -2.030650   -0.068476    0.438153
+H          -1.203102   -1.540329    0.876264
+C           1.260410   -0.712755    0.266893
+H           1.291980   -1.511028    0.980889
+H           2.192739   -0.158809    0.192583
+H           0.524956   -0.212397   -1.373099
+C           0.131698    1.292425   -0.338996
+H          -0.663429    1.958839   -0.069482
+H           1.104804    1.774281   -0.389187
                    12
- energy=  -156.29543403274189     
-C          -1.209256   -0.796340    0.167450
-C           0.135329   -0.102729    0.077148
-H          -1.531721   -1.129697   -0.808490
-H          -1.970278   -0.124484    0.547918
-H          -1.165882   -1.658564    0.819111
-C           1.264440   -0.699941    0.468719
-H           1.264908   -1.563807    1.105070
-H           2.213255   -0.177213    0.392983
-H           0.204434    0.365095   -1.550694
-C           0.168997    1.199951   -0.521310
-H          -0.574967    1.902315   -0.164371
-H           1.155866    1.663565   -0.549982
+energy=   -156.295431
+C          -1.209249   -0.796339    0.167443
+C           0.135340   -0.102746    0.077132
+H          -1.531727   -1.129696   -0.808493
+H          -1.970272   -0.124485    0.547923
+H          -1.165879   -1.658564    0.819105
+C           1.264440   -0.699932    0.468730
+H           1.264903   -1.563797    1.105068
+H           2.213249   -0.177215    0.392992
+H           0.204426    0.365086   -1.550700
+C           0.168997    1.199952   -0.521312
+H          -0.574966    1.902325   -0.164345
+H           1.155865    1.663562   -0.549992
                    12
- energy=  -156.37324274043999     
+energy=   -156.373243
 C          -1.178322   -0.851261    0.183347
 C           0.178548   -0.178682    0.094844
 H          -1.557872   -1.083366   -0.820835
@@ -10857,14 +16821,14 @@ C           0.205069    1.115551   -0.696073
 H          -0.484929    1.848265   -0.256349
 H           1.208645    1.550506   -0.716648
 
- neb: imax,Gmax=                  114   6.3641804378843217E-002
       
      NEB Method
-     algorithm      =         0
+     algorithm      =         3 (QN Fixed Point - Damped Verlet)
      maxiter        =         5
      nbeads         =         5
      nhist          =        10
      natoms         =        12
+     system type    =         0
      stepsize       = 0.100E-01
      trust          = 0.100E+00
      kbeads         = 0.100E-02
@@ -10872,16 +16836,46 @@ H           1.208645    1.550506   -0.716648
      Grms tolerance = 0.300E-03
      Xmax tolerance = 0.180E-03
      Xrms tolerance = 0.120E-03
+     First Replica  = frozen
+     Last Replica   = frozen
       
 
      Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
      ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb    5    -156.284559    -156.295686    -156.373243    -156.173561  0.63642  0.01107  0.00066  0.01854    940.4
-                                                       ok           
+@neb    5    -156.284559    -156.295688    -156.373243    -156.173560  0.06364  0.01485  0.00088  0.00185     13.1
+                                                                    
 
+ it,converged=                    5 F
 @neb   NEB calculation not converged
+@neb  Try increasing number of steps or...Try increasing the number of beads.
+@neb
+@neb                                          Final NEB Path Energy
+@neb Energy (au)
+@neb -0.156E+03                                            *                               
+@neb                                                                                       
+@neb                                                                                       
+@neb                                                                                       
+@neb                                                                                       
+@neb                                                                                       
+@neb                                                                                       
+@neb                                                                                       
+@neb                                                                                       
+@neb                                                                                       
+@neb                                                                                       
+@neb                                                                                       
+@neb                                 *                                          *          
+@neb                                                                                       
+@neb                                                                                       
+@neb                                                                                       
+@neb                                                                                       
+@neb                                                                                       
+@neb                                                                                       
+@neb -0.156E+03 *                                                                         *
+@neb            |....................................|....................................|
+@neb       0.100E+01                            0.300E+01                            0.500E+01
+@neb                                            Path
 
- Task  times  cpu:       65.1s     wall:       93.3s
+ Task  times  cpu:       11.8s     wall:       11.8s
 
 
                                 NWChem Input Module
@@ -10899,23 +16893,26 @@ H           1.208645    1.550506   -0.716648
                     Isobutene rearrangement - NEB calculations
 
 
- EXISTING NEB CHAIN? RESTARTING
- RESIZING NEB CHAIN
+ neb: EXISTING NEB CHAIN? RESTARTING
+ neb: RESIZING NEB CHAIN
 
- maximum gradient threshold         (gmax) =   0.000450
- rms gradient threshold             (grms) =   0.000300
- maximum cartesian step threshold   (xmax) =   0.000180
- rms cartesian step threshold       (xrms) =   0.000120
+neb: maximum gradient threshold         (gmax) =   0.000450
+neb: rms gradient threshold             (grms) =   0.000300
+neb: maximum cartesian step threshold   (xmax) =   0.000180
+neb: rms cartesian step threshold       (xrms) =   0.000120
 
- step size                      (stepsize) =   0.100000
- fixed trust radius                (trust) =   0.100000
- maximum number of steps         (maxiter) =   10
- number of images in path         (nbeads) =   10
- number of histories               (nhist) =   10
- number of atoms                           =   12
- NEB spring constant in a.u.      (kbeads) =   0.100000
- NEB algorithm                 (algorithm) =    0 (Fixed Point                   )
- NEB movecs filename                       = neb-isobutene.movecs                                                            
+neb: step size                      (stepsize) =   0.100000
+neb: fixed trust radius                (trust) =   0.100000
+neb: maximum number of steps         (maxiter) =   10
+neb: number of images in path         (nbeads) =   10
+neb: number of histories               (nhist) =   10
+neb: number of atoms                           =   12
+neb: system type                               =    0
+neb: NEB spring constant in a.u.      (kbeads) =   0.100000
+neb: NEB algorithm                 (algorithm) =    3 (QN Fixed Point - Damped Verlet)
+neb: NEB movecs filename                       = neb-isobutene.movecs                                                            
+neb: First Replica = frozen
+neb: Last Replica  = frozen
 
 
  neb: Calculating Initial Path Energy
@@ -10928,6 +16925,16 @@ H           1.208645    1.550506   -0.716648
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -10944,9 +16951,9 @@ H           1.208645    1.550506   -0.716648
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -10975,7 +16982,7 @@ H           1.208645    1.550506   -0.716648
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -10987,306 +16994,561 @@ H           1.208645    1.550506   -0.716648
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:     65.2
-   Time prior to 1st pass:     65.2
+   Time after variat. SCF:     13.6
+   Time prior to 1st pass:     13.6
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 216103
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.906D+05 #integrals = 8.737D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1152461
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3732432163 -2.76D+02  3.78D-06  6.97D-09    65.8
- d= 0,ls=0.0,diis     2   -156.3732432143  2.03D-09  2.12D-06  2.25D-08    66.1
- d= 0,ls=0.0,diis     3   -156.3732432174 -3.10D-09  2.51D-07  1.28D-10    66.4
- d= 0,ls=0.0,diis     4   -156.3732432174 -1.64D-11  4.11D-08  7.87D-12    66.7
- d= 0,ls=0.0,diis     5   -156.3732432174 -1.53D-12  1.62D-09  2.95D-15    67.0
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3732432174  2.27D-13  4.52D-10  8.61D-16    67.3
- d= 0,ls=0.0,diis     7   -156.3732432174 -3.98D-13  6.08D-11  2.35D-18    67.6
+ d= 0,ls=0.0,diis     1   -156.3732430348 -2.76D+02  3.77D-06  6.96D-09    13.7
+ d= 0,ls=0.0,diis     2   -156.3732430328  2.03D-09  2.12D-06  2.25D-08    13.7
 
 
-         Total DFT energy =     -156.373243217395
-      One electron energy =     -444.503438924370
-           Coulomb energy =      193.516841466010
-    Exchange-Corr. energy =      -24.588177068661
+         Total DFT energy =     -156.373243032793
+      One electron energy =     -444.503279353916
+           Coulomb energy =      193.516676189691
+    Exchange-Corr. energy =      -24.588171178195
  Nuclear repulsion energy =      119.201531309626
 
- Numeric. integr. density =       31.999996997954
+ Numeric. integr. density =       31.999996997848
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
+ Vector    1  Occ=2.000000D+00  E=-1.013013D+01
+              MO Center=  5.2D-03,  1.3D-01,  1.9D-03, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985518   2 C  s                11      0.109937   2 C  s         
+    15     -0.094795   2 C  s                45      0.033128  10 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011318D+01
+              MO Center= -2.7D-02, -6.8D-01, -1.0D-02, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.697644   1 C  s                25     -0.697648   6 C  s         
+     2      0.081151   1 C  s                26     -0.081151   6 C  s         
+     6     -0.072216   1 C  s                30      0.072216   6 C  s         
+    16     -0.025819   2 C  px        
+
+ Vector    3  Occ=2.000000D+00  E=-1.011268D+01
+              MO Center= -2.7D-02, -6.8D-01, -1.0D-02, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.696814   1 C  s                25      0.696810   6 C  s         
+     2      0.077930   1 C  s                26      0.077930   6 C  s         
+     6     -0.061184   1 C  s                30     -0.061184   6 C  s         
+    10      0.028158   2 C  s         
+
  Vector    4  Occ=2.000000D+00  E=-1.010166D+01
               MO Center=  5.8D-02,  1.5D+00,  2.1D-02, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985097  10 C  s         
+    40      0.985098  10 C  s                41      0.106434  10 C  s         
+    45     -0.080914  10 C  s                15      0.025170   2 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.026552D-01
+ Vector    5  Occ=2.000000D+00  E=-8.026558D-01
               MO Center=  2.4D-03,  6.0D-02,  8.8D-04, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.333156   2 C  s                 6      0.239392   1 C  s         
-    30      0.239392   6 C  s                45      0.199233  10 C  s         
-    11      0.171771   2 C  s                10     -0.162039   2 C  s         
+    15      0.333158   2 C  s                 6      0.239390   1 C  s         
+    30      0.239390   6 C  s                45      0.199234  10 C  s         
+    11      0.171772   2 C  s                10     -0.162040   2 C  s         
+    41      0.113933  10 C  s                40     -0.103200  10 C  s         
+     1     -0.099507   1 C  s                25     -0.099507   6 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.902402D-01
+ Vector    6  Occ=2.000000D+00  E=-6.902399D-01
               MO Center= -2.5D-02, -6.2D-01, -9.1D-03, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.461690   1 C  s                30     -0.461690   6 C  s         
+     6      0.461689   1 C  s                30     -0.461689   6 C  s         
      1     -0.151367   1 C  s                25      0.151367   6 C  s         
+     2      0.143106   1 C  s                26     -0.143106   6 C  s         
+    12     -0.142106   2 C  px               21      0.093284   4 H  s         
+    36     -0.093284   8 H  s                19      0.084704   3 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.783677D-01
+ Vector    7  Occ=2.000000D+00  E=-6.783680D-01
               MO Center=  1.5D-02,  3.8D-01,  5.6D-03, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.416777  10 C  s                 6     -0.292842   1 C  s         
-    30     -0.292842   6 C  s                13      0.195957   2 C  py        
-    41      0.172647  10 C  s                40     -0.163779  10 C  s         
+    45      0.416776  10 C  s                 6     -0.292842   1 C  s         
+    30     -0.292843   6 C  s                13      0.195958   2 C  py        
+    41      0.172646  10 C  s                40     -0.163779  10 C  s         
+     1      0.095774   1 C  s                25      0.095774   6 C  s         
+    49      0.094884  11 H  s                51      0.094884  12 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.206228D-01
+ Vector    8  Occ=2.000000D+00  E=-5.206231D-01
               MO Center=  1.9D-02,  4.8D-01,  7.0D-03, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.464192   2 C  s                45     -0.283502  10 C  s         
-    43     -0.213976  10 C  py                6     -0.185794   1 C  s         
-    30     -0.185794   6 C  s         
+    15      0.464191   2 C  s                45     -0.283502  10 C  s         
+    43     -0.213977  10 C  py                6     -0.185795   1 C  s         
+    30     -0.185795   6 C  s                 3      0.146489   1 C  px        
+    27     -0.140529   6 C  px               11      0.138914   2 C  s         
+    10     -0.134609   2 C  s                49     -0.126491  11 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.517955D-01
+ Vector    9  Occ=2.000000D+00  E=-4.517958D-01
               MO Center=  1.8D-02,  4.6D-01,  6.7D-03, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.273640  10 C  px               12      0.209001   2 C  px        
-    28      0.176579   6 C  py               46      0.176862  10 C  px        
-     4     -0.172365   1 C  py               16      0.151821   2 C  px        
+    42      0.273642  10 C  px               12      0.209000   2 C  px        
+    28      0.176577   6 C  py               46      0.176864  10 C  px        
+     4     -0.172363   1 C  py               16      0.151821   2 C  px        
+    49     -0.143828  11 H  s                51      0.143828  12 H  s         
+    32      0.115826   6 C  py               50     -0.116368  11 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.432458D-01
+ Vector   10  Occ=2.000000D+00  E=-4.432462D-01
               MO Center=  5.3D-03,  1.3D-01,  2.0D-03, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.235281   2 C  py               43     -0.218629  10 C  py        
-    27      0.202522   6 C  px                3     -0.194038   1 C  px        
-    17      0.155646   2 C  py               21      0.150686   4 H  s         
-    36      0.150686   8 H  s         
+    13      0.235283   2 C  py               43     -0.218629  10 C  py        
+    27      0.202522   6 C  px                3     -0.194039   1 C  px        
+    17      0.155647   2 C  py               21      0.150686   4 H  s         
+    36      0.150686   8 H  s                31      0.141752   6 C  px        
+     7     -0.135131   1 C  px               47     -0.127276  10 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.295957D-01
+ Vector   11  Occ=2.000000D+00  E=-4.295949D-01
               MO Center= -3.1D-02, -7.8D-01, -1.2D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.250872   1 C  pz               29      0.250869   6 C  pz        
-     9      0.185103   1 C  pz               33      0.185100   6 C  pz        
-    14      0.159014   2 C  pz        
+     5      0.250872   1 C  pz               29      0.250868   6 C  pz        
+     9      0.185103   1 C  pz               33      0.185101   6 C  pz        
+    14      0.159016   2 C  pz               19     -0.137181   3 H  s         
+    23      0.137084   5 H  s                34      0.137141   7 H  s         
+    38     -0.137124   9 H  s                20     -0.126641   3 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.842903D-01
+ Vector   12  Occ=2.000000D+00  E=-3.842893D-01
               MO Center= -3.9D-02, -9.8D-01, -1.4D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.278985   1 C  pz               29     -0.278979   6 C  pz        
-     9      0.223250   1 C  pz               33     -0.223246   6 C  pz        
-    19     -0.161640   3 H  s                23      0.161464   5 H  s         
+     9      0.223252   1 C  pz               33     -0.223247   6 C  pz        
+    19     -0.161640   3 H  s                23      0.161463   5 H  s         
     34     -0.161585   7 H  s                38      0.161519   9 H  s         
+    20     -0.146941   3 H  s                24      0.146764   5 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.691812D-01
+ Vector   13  Occ=2.000000D+00  E=-3.691813D-01
               MO Center= -7.9D-04, -2.0D-02, -1.2D-04, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.202273   1 C  py               42      0.199672  10 C  px        
-    28     -0.190533   6 C  py               21      0.174327   4 H  s         
-    36     -0.174327   8 H  s                22      0.164857   4 H  s         
-    37     -0.164857   8 H  s                27     -0.160166   6 C  px        
-     8      0.158920   1 C  py        
+     4      0.202274   1 C  py               42      0.199671  10 C  px        
+    28     -0.190534   6 C  py               21      0.174327   4 H  s         
+    36     -0.174327   8 H  s                22      0.164859   4 H  s         
+    37     -0.164859   8 H  s                27     -0.160166   6 C  px        
+     8      0.158920   1 C  py               32     -0.149636   6 C  py        
 
- Vector   14  Occ=2.000000D+00  E=-3.646667D-01
+ Vector   14  Occ=2.000000D+00  E=-3.646666D-01
               MO Center= -7.5D-03, -1.9D-01, -2.6D-03, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.275639   2 C  py               43     -0.247626  10 C  py        
-    28     -0.233000   6 C  py                4     -0.231139   1 C  py        
-     8     -0.188483   1 C  py               32     -0.188889   6 C  py        
-    17      0.173355   2 C  py        
+    13      0.275637   2 C  py               43     -0.247624  10 C  py        
+    28     -0.233001   6 C  py                4     -0.231140   1 C  py        
+     8     -0.188484   1 C  py               32     -0.188890   6 C  py        
+    17      0.173354   2 C  py               47     -0.136403  10 C  py        
+    20      0.109168   3 H  s                24      0.109382   5 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.344744D-01
+ Vector   15  Occ=2.000000D+00  E=-3.344749D-01
               MO Center=  1.1D-02,  2.7D-01,  4.0D-03, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.293033   2 C  px                3     -0.242682   1 C  px        
-    27     -0.235254   6 C  px               16      0.202515   2 C  px        
-     7     -0.192689   1 C  px               31     -0.187369   6 C  px        
-    42     -0.185381  10 C  px               46     -0.157728  10 C  px        
+    12      0.293034   2 C  px                3     -0.242682   1 C  px        
+    27     -0.235254   6 C  px               16      0.202517   2 C  px        
+     7     -0.192687   1 C  px               31     -0.187367   6 C  px        
+    42     -0.185381  10 C  px               46     -0.157729  10 C  px        
     50      0.153436  11 H  s                52     -0.153436  12 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.417088D-01
+ Vector   16  Occ=2.000000D+00  E=-2.417096D-01
               MO Center=  2.5D-02,  6.3D-01,  9.2D-03, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.377689  10 C  pz               44      0.348775  10 C  pz        
+    48      0.377688  10 C  pz               44      0.348775  10 C  pz        
     18      0.311063   2 C  pz               14      0.308992   2 C  pz        
+    20      0.125166   3 H  s                24     -0.125107   5 H  s         
+    35     -0.125142   7 H  s                39      0.125131   9 H  s         
+     5     -0.083230   1 C  pz               29     -0.083230   6 C  pz        
 
- Vector   17  Occ=0.000000D+00  E= 3.568434D-02
+ Vector   17  Occ=0.000000D+00  E= 3.568377D-02
               MO Center=  2.2D-02,  5.6D-01,  8.2D-03, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.639310  10 C  pz               18      0.616699   2 C  pz        
-    14      0.374323   2 C  pz               44     -0.343146  10 C  pz        
-    20      0.260005   3 H  s                24     -0.259720   5 H  s         
-    35     -0.259911   7 H  s                39      0.259814   9 H  s         
+    48     -0.639311  10 C  pz               18      0.616701   2 C  pz        
+    14      0.374324   2 C  pz               44     -0.343146  10 C  pz        
+    20      0.260001   3 H  s                24     -0.259716   5 H  s         
+    35     -0.259907   7 H  s                39      0.259810   9 H  s         
+     9      0.104684   1 C  pz               33      0.104673   6 C  pz        
 
- Vector   18  Occ=0.000000D+00  E= 1.199232D-01
+ Vector   18  Occ=0.000000D+00  E= 1.199243D-01
               MO Center= -1.2D-02, -3.1D-01, -4.5D-03, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.236248   1 C  s                30      1.236248   6 C  s         
-    22     -0.695971   4 H  s                37     -0.695971   8 H  s         
-    45      0.662230  10 C  s                20     -0.620472   3 H  s         
-    24     -0.620665   5 H  s                35     -0.620538   7 H  s         
-    39     -0.620599   9 H  s                50     -0.526109  11 H  s         
+     6      1.236238   1 C  s                30      1.236238   6 C  s         
+    22     -0.695988   4 H  s                37     -0.695988   8 H  s         
+    45      0.662250  10 C  s                20     -0.620456   3 H  s         
+    24     -0.620650   5 H  s                35     -0.620522   7 H  s         
+    39     -0.620584   9 H  s                50     -0.526122  11 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.580406D-01
+ Vector   19  Occ=0.000000D+00  E= 1.580414D-01
               MO Center= -1.6D-02, -4.1D-01, -5.7D-03, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22     -0.780346   4 H  s                37     -0.780346   8 H  s         
-     8      0.757932   1 C  py               32      0.733643   6 C  py        
-    20      0.660931   3 H  s                24      0.660607   5 H  s         
-    35      0.661368   7 H  s                39      0.660170   9 H  s         
+    22     -0.780321   4 H  s                37     -0.780322   8 H  s         
+     8      0.757933   1 C  py               32      0.733646   6 C  py        
+    20      0.660945   3 H  s                24      0.660621   5 H  s         
+    35      0.661382   7 H  s                39      0.660184   9 H  s         
     47      0.471390  10 C  py               50     -0.453281  11 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.658944D-01
+ Vector   20  Occ=0.000000D+00  E= 1.658940D-01
               MO Center=  2.7D-02,  6.7D-01,  9.8D-03, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.956576  11 H  s                52     -0.956576  12 H  s         
-    46      0.824785  10 C  px               31      0.559392   6 C  px        
-     7      0.545516   1 C  px                6      0.536494   1 C  s         
-    30     -0.536495   6 C  s                22      0.515854   4 H  s         
-    37     -0.515853   8 H  s                16      0.399230   2 C  px        
+    50      0.956587  11 H  s                52     -0.956587  12 H  s         
+    46      0.824799  10 C  px               31      0.559402   6 C  px        
+     7      0.545527   1 C  px                6      0.536437   1 C  s         
+    30     -0.536438   6 C  s                22      0.515878   4 H  s         
+    37     -0.515876   8 H  s                16      0.399221   2 C  px        
 
- Vector   21  Occ=0.000000D+00  E= 1.829020D-01
+ Vector   21  Occ=0.000000D+00  E= 1.829025D-01
               MO Center= -3.1D-02, -7.8D-01, -1.2D-02, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.639426   1 C  s                30     -1.639424   6 C  s         
-    22     -0.812042   4 H  s                37      0.812041   8 H  s         
-    20     -0.757995   3 H  s                24     -0.756754   5 H  s         
-    35      0.757329   7 H  s                39      0.757420   9 H  s         
-     7     -0.330831   1 C  px               31     -0.317385   6 C  px        
+     6      1.639452   1 C  s                30     -1.639450   6 C  s         
+    22     -0.812041   4 H  s                37      0.812040   8 H  s         
+    20     -0.758000   3 H  s                24     -0.756758   5 H  s         
+    35      0.757333   7 H  s                39      0.757424   9 H  s         
+     7     -0.330814   1 C  px               31     -0.317369   6 C  px        
 
- Vector   22  Occ=0.000000D+00  E= 1.944976D-01
+ Vector   22  Occ=0.000000D+00  E= 1.944971D-01
               MO Center=  5.2D-02,  1.3D+00,  1.8D-02, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.849397  10 C  s                50     -1.092210  11 H  s         
-    52     -1.092199  12 H  s                 6     -0.819540   1 C  s         
-    30     -0.819544   6 C  s                22      0.719054   4 H  s         
-    37      0.719058   8 H  s                17     -0.467921   2 C  py        
-    47      0.363501  10 C  py                8     -0.242852   1 C  py        
+    45      1.849395  10 C  s                50     -1.092204  11 H  s         
+    52     -1.092193  12 H  s                 6     -0.819540   1 C  s         
+    30     -0.819544   6 C  s                22      0.719063   4 H  s         
+    37      0.719068   8 H  s                17     -0.467925   2 C  py        
+    47      0.363493  10 C  py                8     -0.242857   1 C  py        
 
- Vector   23  Occ=0.000000D+00  E= 1.976049D-01
+ Vector   23  Occ=0.000000D+00  E= 1.976061D-01
               MO Center= -4.4D-02, -1.1D+00, -1.5D-02, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.977962   1 C  pz               33      0.977911   6 C  pz        
+     9      0.977963   1 C  pz               33      0.977911   6 C  pz        
     20      0.937384   3 H  s                24     -0.937998   5 H  s         
-    35     -0.937672   7 H  s                39      0.937743   9 H  s         
-    18     -0.572111   2 C  pz                5      0.280203   1 C  pz        
-    29      0.280179   6 C  pz               48      0.239499  10 C  pz        
+    35     -0.937672   7 H  s                39      0.937744   9 H  s         
+    18     -0.572108   2 C  pz                5      0.280203   1 C  pz        
+    29      0.280179   6 C  pz               48      0.239496  10 C  pz        
 
- Vector   24  Occ=0.000000D+00  E= 2.036237D-01
+ Vector   24  Occ=0.000000D+00  E= 2.036257D-01
               MO Center= -4.8D-02, -1.2D+00, -1.8D-02, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.991585   3 H  s                24     -0.992546   5 H  s         
-    35      0.991875   7 H  s                39     -0.992246   9 H  s         
-     9      0.940373   1 C  pz               33     -0.940375   6 C  pz        
+    20      0.991584   3 H  s                24     -0.992546   5 H  s         
+    35      0.991874   7 H  s                39     -0.992245   9 H  s         
+     9      0.940373   1 C  pz               33     -0.940374   6 C  pz        
      5      0.243729   1 C  pz               29     -0.243726   6 C  pz        
+     7      0.092617   1 C  px               31     -0.092764   6 C  px        
 
- Vector   25  Occ=0.000000D+00  E= 2.354605D-01
+ Vector   25  Occ=0.000000D+00  E= 2.354608D-01
               MO Center=  8.4D-03,  2.1D-01,  3.3D-03, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.052050   4 H  s                37     -1.052050   8 H  s         
-     8     -0.881440   1 C  py               32      0.858598   6 C  py        
+    22      1.052038   4 H  s                37     -1.052038   8 H  s         
+     8     -0.881442   1 C  py               32      0.858600   6 C  py        
     50     -0.748882  11 H  s                52      0.748883  12 H  s         
-    46     -0.634504  10 C  px               20     -0.491806   3 H  s         
-    24     -0.491218   5 H  s                35      0.492258   7 H  s         
+    46     -0.634505  10 C  px               20     -0.491819   3 H  s         
+    24     -0.491231   5 H  s                35      0.492271   7 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.484713D-01
+ Vector   26  Occ=0.000000D+00  E= 2.484715D-01
               MO Center= -1.4D-02, -3.6D-01, -5.2D-03, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.837244   2 C  s                 6     -1.078624   1 C  s         
-    30     -1.078624   6 C  s                 7     -1.022470   1 C  px        
-    31      0.989256   6 C  px               17     -0.709716   2 C  py        
-    45     -0.702431  10 C  s                32     -0.453607   6 C  py        
-     8     -0.376060   1 C  py               47      0.363865  10 C  py        
+    15      2.837253   2 C  s                 6     -1.078623   1 C  s         
+    30     -1.078623   6 C  s                 7     -1.022468   1 C  px        
+    31      0.989253   6 C  px               17     -0.709703   2 C  py        
+    45     -0.702439  10 C  s                32     -0.453606   6 C  py        
+     8     -0.376059   1 C  py               47      0.363878  10 C  py        
 
- Vector   27  Occ=0.000000D+00  E= 3.447343D-01
+ Vector   27  Occ=0.000000D+00  E= 3.447342D-01
               MO Center=  9.0D-03,  2.2D-01,  3.3D-03, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.336450   2 C  px               46     -1.471682  10 C  px        
-     6      1.121770   1 C  s                30     -1.121770   6 C  s         
-    50     -1.105533  11 H  s                52      1.105533  12 H  s         
-    32     -0.997830   6 C  py                7      0.981951   1 C  px        
-     8      0.925110   1 C  py               31      0.905054   6 C  px        
+    16      2.336445   2 C  px               46     -1.471679  10 C  px        
+     6      1.121766   1 C  s                30     -1.121766   6 C  s         
+    50     -1.105530  11 H  s                52      1.105530  12 H  s         
+    32     -0.997830   6 C  py                7      0.981949   1 C  px        
+     8      0.925110   1 C  py               31      0.905052   6 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 4.363893D-01
+ Vector   28  Occ=0.000000D+00  E= 4.363895D-01
               MO Center=  4.7D-02,  1.2D+00,  1.7D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.065903   2 C  py               47      2.878332  10 C  py        
-    45     -2.848945  10 C  s                15      2.338572   2 C  s         
-    31     -0.876421   6 C  px                7      0.842947   1 C  px        
-    22      0.642759   4 H  s                37      0.642759   8 H  s         
-     8     -0.451511   1 C  py               50     -0.432784  11 H  s         
+    17      3.065893   2 C  py               47      2.878326  10 C  py        
+    45     -2.848934  10 C  s                15      2.338563   2 C  s         
+    31     -0.876420   6 C  px                7      0.842946   1 C  px        
+    22      0.642761   4 H  s                37      0.642761   8 H  s         
+     8     -0.451510   1 C  py               50     -0.432784  11 H  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.484032D-01
+ Vector   29  Occ=0.000000D+00  E= 6.484033D-01
               MO Center= -2.2D-02, -5.4D-01, -7.9D-03, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31     -0.561276   6 C  px                7      0.528100   1 C  px        
-    27      0.458378   6 C  px                3     -0.435851   1 C  px        
-     8     -0.435498   1 C  py               32     -0.393517   6 C  py        
-    21      0.361271   4 H  s                36      0.361271   8 H  s         
-    43     -0.347769  10 C  py                4      0.298672   1 C  py        
+    31     -0.561264   6 C  px                7      0.528087   1 C  px        
+    27      0.458369   6 C  px                3     -0.435843   1 C  px        
+     8     -0.435499   1 C  py               32     -0.393518   6 C  py        
+    21      0.361273   4 H  s                36      0.361273   8 H  s         
+    43     -0.347779  10 C  py                4      0.298674   1 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.927543D-01
+              MO Center= -3.6D-03, -8.9D-02, -1.3D-03, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.788316  10 C  px               32     -0.782741   6 C  py        
+     8      0.746892   1 C  py               16      0.508713   2 C  px        
+     7      0.495974   1 C  px               28      0.462866   6 C  py        
+     4     -0.436950   1 C  py               31      0.434821   6 C  px        
+    42      0.380532  10 C  px                3     -0.354400   1 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.018736D-01
+              MO Center=  1.4D-02,  3.5D-01,  5.0D-03, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44     -0.624458  10 C  pz                9      0.589224   1 C  pz        
+    33      0.589133   6 C  pz               48      0.568800  10 C  pz        
+    14     -0.562265   2 C  pz                5     -0.312309   1 C  pz        
+    29     -0.312262   6 C  pz               19      0.236846   3 H  s         
+    23     -0.236266   5 H  s                34     -0.236850   7 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.101773D-01
+              MO Center= -9.3D-03, -2.3D-01, -3.3D-03, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.095215   2 C  py                7      0.928020   1 C  px        
+    31     -0.898552   6 C  px               15     -0.722372   2 C  s         
+     3     -0.535589   1 C  px               45     -0.520731  10 C  s         
+    43      0.516172  10 C  py               27      0.506296   6 C  px        
+    32      0.403005   6 C  py               28     -0.385939   6 C  py        
+
+ Vector   33  Occ=0.000000D+00  E= 7.681729D-01
+              MO Center= -2.0D-02, -5.1D-01, -7.3D-03, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.039810   1 C  pz               33     -1.039853   6 C  pz        
+     5     -0.606801   1 C  pz               29      0.606833   6 C  pz        
+    19      0.321157   3 H  s                23     -0.320796   5 H  s         
+    34      0.321004   7 H  s                38     -0.320948   9 H  s         
+     7      0.103324   1 C  px               31     -0.102853   6 C  px        
+
+ Vector   34  Occ=0.000000D+00  E= 8.129249D-01
+              MO Center=  3.2D-02,  7.9D-01,  1.2D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.982743  10 C  pz               44     -0.854763  10 C  pz        
+    18     -0.587738   2 C  pz               14      0.492797   2 C  pz        
+    19     -0.242753   3 H  s                23      0.242668   5 H  s         
+    34      0.242667   7 H  s                38     -0.242755   9 H  s         
+     9     -0.212174   1 C  pz               33     -0.212170   6 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.423199D-01
+              MO Center= -5.2D-03, -1.3D-01, -1.8D-03, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.333550   2 C  px                7      0.852391   1 C  px        
+    31      0.823050   6 C  px               12     -0.776344   2 C  px        
+    32     -0.399374   6 C  py               21      0.397000   4 H  s         
+    36     -0.397000   8 H  s                 8      0.334795   1 C  py        
+     3     -0.329705   1 C  px               27     -0.321640   6 C  px        
+
+ Vector   36  Occ=0.000000D+00  E= 8.485938D-01
+              MO Center=  6.1D-02,  1.5D+00,  2.2D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.797423  10 C  py               49     -0.649322  11 H  s         
+    51     -0.649322  12 H  s                43     -0.569004  10 C  py        
+    45      0.532676  10 C  s                13     -0.464587   2 C  py        
+    32      0.386005   6 C  py                8      0.383702   1 C  py        
+    28     -0.177660   6 C  py                4     -0.172601   1 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 9.012702D-01
+              MO Center= -8.6D-03, -2.1D-01, -3.0D-03, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.190259   2 C  py               45     -1.466167  10 C  s         
+     8     -1.093411   1 C  py               32     -1.051168   6 C  py        
+     6      0.795403   1 C  s                30      0.795402   6 C  s         
+    22      0.606178   4 H  s                37      0.606178   8 H  s         
+    31     -0.591130   6 C  px                4      0.505019   1 C  py        
+
+ Vector   38  Occ=0.000000D+00  E= 9.301860D-01
+              MO Center= -9.7D-03, -2.4D-01, -3.7D-03, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.467546   1 C  pz               18     -1.462543   2 C  pz        
+    33      1.467671   6 C  pz               14      0.661438   2 C  pz        
+     5     -0.607599   1 C  pz               29     -0.607625   6 C  pz        
+    20      0.549558   3 H  s                24     -0.549940   5 H  s         
+    35     -0.550039   7 H  s                39      0.549459   9 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.717114D-01
+              MO Center= -3.1D-02, -7.7D-01, -1.1D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.177360   2 C  py               45     -0.770625  10 C  s         
+    19      0.490175   3 H  s                23      0.490152   5 H  s         
+    34      0.490168   7 H  s                38      0.490160   9 H  s         
+    13     -0.458141   2 C  py               47      0.424929  10 C  py        
+    31     -0.410964   6 C  px               20     -0.389618   3 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.940784D-01
+              MO Center=  1.5D-03,  3.8D-02,  5.1D-04, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.359271   2 C  px                8      1.249325   1 C  py        
+    32     -1.204255   6 C  py               22     -0.773058   4 H  s         
+    37      0.773057   8 H  s                46     -0.773679  10 C  px        
+     6      0.703507   1 C  s                30     -0.703507   6 C  s         
+    50     -0.695447  11 H  s                52      0.695447  12 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043961D+00
+              MO Center= -3.9D-02, -9.8D-01, -1.4D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.783076   2 C  pz               20      0.646637   3 H  s         
+    24     -0.648535   5 H  s                35     -0.646466   7 H  s         
+    39      0.648704   9 H  s                19     -0.565886   3 H  s         
+    23      0.566073   5 H  s                34      0.565819   7 H  s         
+    38     -0.566140   9 H  s                14     -0.447279   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053007D+00
+              MO Center=  4.3D-02,  1.1D+00,  1.6D-02, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.863316  10 C  px               50      1.315161  11 H  s         
+    52     -1.315162  12 H  s                42     -0.929332  10 C  px        
+     8      0.721850   1 C  py               32     -0.696296   6 C  py        
+    22     -0.493830   4 H  s                37      0.493829   8 H  s         
+    49     -0.399909  11 H  s                51      0.399909  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.076840D+00
+              MO Center= -5.2D-02, -1.3D+00, -2.0D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.960573   3 H  s                24     -0.960131   5 H  s         
+    35      0.960004   7 H  s                39     -0.960703   9 H  s         
+     9      0.691789   1 C  pz               33     -0.691871   6 C  pz        
+    19     -0.585413   3 H  s                23      0.584393   5 H  s         
+    34     -0.584602   7 H  s                38      0.585206   9 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.085550D+00
+              MO Center= -6.9D-03, -1.7D-01, -1.9D-03, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      0.763790   4 H  s                36     -0.763791   8 H  s         
+    46     -0.732915  10 C  px               16     -0.678472   2 C  px        
+    22     -0.572592   4 H  s                37      0.572592   8 H  s         
+     8     -0.490974   1 C  py               32      0.485477   6 C  py        
+    42      0.355312  10 C  px               23     -0.291499   5 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.110005D+00
+              MO Center=  1.1D-02,  2.8D-01,  4.2D-03, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      0.942714   4 H  s                37      0.942715   8 H  s         
+    47      0.780217  10 C  py               21     -0.764186   4 H  s         
+    36     -0.764186   8 H  s                50     -0.622697  11 H  s         
+    52     -0.622697  12 H  s                43     -0.490265  10 C  py        
+    45      0.406420  10 C  s                27      0.357711   6 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.143161D+00
+              MO Center= -3.6D-02, -9.0D-01, -1.3D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.987766   6 C  px                7      0.979385   1 C  px        
+    22      0.822315   4 H  s                37     -0.822315   8 H  s         
+     6     -0.541430   1 C  s                30      0.541431   6 C  s         
+     3     -0.503196   1 C  px               27     -0.500625   6 C  px        
+    19     -0.479195   3 H  s                23     -0.479792   5 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167230D+00
+              MO Center=  9.7D-03,  2.4D-01,  3.6D-03, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.318680   2 C  py               47      1.690457  10 C  py        
+    45     -1.651545  10 C  s                13     -0.808346   2 C  py        
+    50     -0.731806  11 H  s                52     -0.731806  12 H  s         
+    31     -0.725435   6 C  px                7      0.720796   1 C  px        
+    15      0.721879   2 C  s                 6      0.667140   1 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.423008D+00
+              MO Center=  2.0D-02,  5.0D-01,  7.3D-03, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      2.277960  10 C  s                41     -1.249048  10 C  s         
+    11     -0.929906   2 C  s                17     -0.934352   2 C  py        
+    15      0.902938   2 C  s                50     -0.608784  11 H  s         
+    52     -0.608784  12 H  s                 2     -0.542056   1 C  s         
+    26     -0.542056   6 C  s                 6      0.515921   1 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.516265D+00
+              MO Center=  2.9D-02,  7.1D-01,  1.0D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      4.006571   2 C  px               46     -2.793889  10 C  px        
+     6      1.379612   1 C  s                30     -1.379611   6 C  s         
+    32     -0.830177   6 C  py               12     -0.823677   2 C  px        
+     8      0.802487   1 C  py               50     -0.731863  11 H  s         
+    52      0.731862  12 H  s                49     -0.653322  11 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.743790D+00
+              MO Center=  1.8D-02,  4.4D-01,  6.5D-03, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      3.751903  10 C  s                17     -1.994562   2 C  py        
+     6     -1.887498   1 C  s                30     -1.887498   6 C  s         
+    15     -1.828932   2 C  s                41     -1.315994  10 C  s         
+    47     -1.191372  10 C  py                2      0.937513   1 C  s         
+    26      0.937513   6 C  s                11      0.728970   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.912793D+00
+              MO Center= -1.9D-03, -4.7D-02, -6.2D-04, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.924875   2 C  s                 6     -2.694633   1 C  s         
+    30     -2.694632   6 C  s                45     -2.158628  10 C  s         
+    11     -1.618849   2 C  s                 2      0.962721   1 C  s         
+    26      0.962721   6 C  s                47      0.696682  10 C  py        
+    32     -0.536781   6 C  py                8     -0.510957   1 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.030882D+00
+              MO Center= -2.8D-02, -7.0D-01, -1.0D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.052633   1 C  s                30     -4.052634   6 C  s         
+    16      2.908291   2 C  px                2     -1.489561   1 C  s         
+    26      1.489561   6 C  s                46     -1.109890  10 C  px        
+     7      0.729555   1 C  px               31      0.693887   6 C  px        
+    32     -0.473402   6 C  py               20     -0.466141   3 H  s         
 
 
  center of mass
@@ -11297,7 +17559,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  ------------------
          201.196423322045           0.342063825592          19.037135197264
            0.342063825592         216.739320386373          -3.315896106285
-          19.037135197264          -3.315896106285         391.522915830328
+          19.037135197264          -3.315896106285         391.522915830327
 
      Multipole analysis of the density
      ---------------------------------
@@ -11306,19 +17568,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.007890     -0.003945     -0.003945      0.000000
-     1   0 1 0     -0.197198     -0.098599     -0.098599     -0.000000
+     1   1 0 0     -0.007891     -0.003945     -0.003945     -0.000000
+     1   0 1 0     -0.197215     -0.098607     -0.098607     -0.000000
      1   0 0 1     -0.002914     -0.001457     -0.001457     -0.000000
 
-     2   2 0 0    -18.856011    -76.172992    -76.172992    133.489973
-     2   1 1 0     -0.006489      0.150941      0.150941     -0.308371
-     2   1 0 1     -0.201907      5.955286      5.955286    -12.112479
-     2   0 2 0    -19.092299    -70.214264    -70.214264    121.336229
-     2   0 1 1      0.034132     -1.021121     -1.021121      2.076375
-     2   0 0 2    -20.874039    -16.642309    -16.642309     12.410579
+     2   2 0 0    -18.856024    -76.172999    -76.172999    133.489973
+     2   1 1 0     -0.006486      0.150942      0.150942     -0.308371
+     2   1 0 1     -0.201905      5.955287      5.955287    -12.112479
+     2   0 2 0    -19.092251    -70.214240    -70.214240    121.336229
+     2   0 1 1      0.034133     -1.021121     -1.021121      2.076375
+     2   0 0 2    -20.874028    -16.642304    -16.642304     12.410579
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -11339,14 +17662,14 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.457175  -1.199506   0.220930   -0.000038   0.000049   0.000004
-   2 C       0.009778   0.244424   0.003594   -0.000000  -0.000007  -0.000001
+   1 C      -2.457175  -1.199506   0.220930   -0.000038   0.000050   0.000004
+   2 C       0.009778   0.244424   0.003594   -0.000000  -0.000006  -0.000001
    3 H      -2.749358  -2.391548  -1.452883    0.000013  -0.000015   0.000010
    4 H      -4.068302   0.082635   0.405727    0.000004  -0.000009   0.000001
-   5 H      -2.418913  -2.455680   1.872750    0.000013  -0.000018  -0.000016
-   6 C       2.353812  -1.384911  -0.258694    0.000042   0.000046  -0.000001
+   5 H      -2.418913  -2.455680   1.872750    0.000012  -0.000018  -0.000015
+   6 C       2.353812  -1.384911  -0.258694    0.000042   0.000047  -0.000001
    7 H       2.547457  -2.645466   1.378826   -0.000015  -0.000015  -0.000011
-   8 H       4.062470  -0.230675  -0.407001   -0.000004  -0.000008  -0.000000
+   8 H       4.062470  -0.230675  -0.407001   -0.000005  -0.000009  -0.000000
    9 H       2.217678  -2.584608  -1.946935   -0.000013  -0.000016   0.000014
   10 C       0.110544   2.763990   0.040386   -0.000000   0.000001  -0.000001
   11 H      -1.582420   3.907580   0.229291   -0.000011  -0.000004   0.000001
@@ -11355,12 +17678,12 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     1
- neb: final energy  -156.37324321739513     
+ neb: final energy  -156.37324303279348     
  neb: running bead                     2
 
                                  NWChem DFT Module
@@ -11370,6 +17693,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -11386,9 +17719,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -11417,7 +17750,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -11429,317 +17762,576 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:     68.3
-   Time prior to 1st pass:     68.3
+   Time after variat. SCF:     14.0
+   Time prior to 1st pass:     14.0
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 216103
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.930D+05 #integrals = 8.783D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1152461
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3385023855 -2.77D+02  7.56D-03  9.66D-02    69.0
- d= 0,ls=0.0,diis     2   -156.3570540156 -1.86D-02  2.51D-03  7.99D-03    69.3
- d= 0,ls=0.0,diis     3   -156.3573993261 -3.45D-04  1.06D-03  6.24D-03    69.6
- d= 0,ls=0.0,diis     4   -156.3581767657 -7.77D-04  1.08D-04  2.11D-05    69.9
- d= 0,ls=0.0,diis     5   -156.3581794937 -2.73D-06  4.83D-05  7.03D-06    70.2
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3581802061 -7.12D-07  2.27D-05  1.66D-06    70.5
- d= 0,ls=0.0,diis     7   -156.3581804356 -2.29D-07  7.26D-06  4.54D-08    70.8
+ d= 0,ls=0.0,diis     1   -156.3385063203 -2.77D+02  7.56D-03  9.66D-02    14.0
+ d= 0,ls=0.0,diis     2   -156.3570552335 -1.85D-02  2.50D-03  7.98D-03    14.1
+ d= 0,ls=0.0,diis     3   -156.3574003537 -3.45D-04  1.06D-03  6.24D-03    14.1
+ d= 0,ls=0.0,diis     4   -156.3581772053 -7.77D-04  1.08D-04  2.07D-05    14.1
+ d= 0,ls=0.0,diis     5   -156.3581799640 -2.76D-06  4.69D-05  6.51D-06    14.2
+ d= 0,ls=0.0,diis     6   -156.3581806100 -6.46D-07  2.25D-05  1.66D-06    14.2
+ d= 0,ls=0.0,diis     7   -156.3581808379 -2.28D-07  3.84D-06  4.58D-08    14.3
 
 
-         Total DFT energy =     -156.358180435563
-      One electron energy =     -446.645192832467
-           Coulomb energy =      194.599954445581
-    Exchange-Corr. energy =      -24.609506136075
- Nuclear repulsion energy =      120.296564087397
+         Total DFT energy =     -156.358180837934
+      One electron energy =     -446.645406516652
+           Coulomb energy =      194.600065302951
+    Exchange-Corr. energy =      -24.609511525419
+ Nuclear repulsion energy =      120.296671901187
 
- Numeric. integr. density =       32.000018240290
+ Numeric. integr. density =       32.000018236568
 
-     Total iterative time =      2.5s
+     Total iterative time =      0.3s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009559D+01
+ Vector    1  Occ=2.000000D+00  E=-1.012611D+01
+              MO Center=  2.4D-02,  9.6D-02,  1.4D-02, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985205   2 C  s                11      0.110332   2 C  s         
+    15     -0.096613   2 C  s                45      0.033446  10 C  s         
+    25     -0.030791   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011503D+01
+              MO Center=  1.2D+00, -7.3D-01, -4.8D-02, r^2= 6.7D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.983125   6 C  s                26      0.112528   6 C  s         
+    30     -0.095759   6 C  s                 1     -0.074699   1 C  s         
+    10      0.028747   2 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011142D+01
+              MO Center= -1.3D+00, -6.6D-01,  1.2D-01, r^2= 6.6D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.983188   1 C  s                 2      0.112159   1 C  s         
+     6     -0.094429   1 C  s                25      0.073226   6 C  s         
+    10      0.025562   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009561D+01
               MO Center=  7.5D-02,  1.4D+00, -5.9D-02, r^2= 3.0D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985258  10 C  s         
+    40      0.985257  10 C  s                41      0.106589  10 C  s         
+    45     -0.081382  10 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.109851D-01
-              MO Center=  8.9D-02, -1.4D-02, -1.3D-02, r^2= 1.7D+00
+ Vector    5  Occ=2.000000D+00  E=-8.109748D-01
+              MO Center=  8.9D-02, -1.3D-02, -1.3D-02, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.333960   2 C  s                30      0.260619   6 C  s         
-     6      0.219130   1 C  s                45      0.185322  10 C  s         
-    11      0.171042   2 C  s                10     -0.163251   2 C  s         
+    15      0.333958   2 C  s                30      0.260632   6 C  s         
+     6      0.219070   1 C  s                45      0.185364  10 C  s         
+    11      0.171043   2 C  s                10     -0.163252   2 C  s         
+    25     -0.108492   6 C  s                26      0.106891   6 C  s         
+    41      0.107314  10 C  s                40     -0.096973  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.940693D-01
+ Vector    6  Occ=2.000000D+00  E=-6.940499D-01
               MO Center= -2.9D-01, -6.0D-01,  4.0D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.509514   1 C  s                30     -0.415730   6 C  s         
-     1     -0.165987   1 C  s                 2      0.156548   1 C  s         
-    12     -0.151114   2 C  px        
+     6      0.509426   1 C  s                30     -0.415832   6 C  s         
+     1     -0.165963   1 C  s                 2      0.156521   1 C  s         
+    12     -0.151117   2 C  px               25      0.134994   6 C  s         
+    26     -0.126844   6 C  s                21      0.101246   4 H  s         
+    19      0.095311   3 H  s                23      0.093544   5 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.767409D-01
+ Vector    7  Occ=2.000000D+00  E=-6.767420D-01
               MO Center=  1.4D-01,  4.4D-01, -1.4D-02, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.419408  10 C  s                30     -0.322666   6 C  s         
-     6     -0.225893   1 C  s                13      0.202213   2 C  py        
-    41      0.177098  10 C  s                40     -0.168534  10 C  s         
+    45      0.419424  10 C  s                30     -0.322531   6 C  s         
+     6     -0.226084   1 C  s                13      0.202209   2 C  py        
+    41      0.177099  10 C  s                40     -0.168534  10 C  s         
+    25      0.104967   6 C  s                26     -0.100924   6 C  s         
+    49      0.100183  11 H  s                15      0.098651   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.187463D-01
+ Vector    8  Occ=2.000000D+00  E=-5.187432D-01
               MO Center=  1.2D-01,  3.6D-01,  2.7D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.467711   2 C  s                45     -0.267625  10 C  s         
-    30     -0.221319   6 C  s                43     -0.204256  10 C  py        
-     6     -0.181342   1 C  s                27     -0.158744   6 C  px        
-     3      0.150917   1 C  px        
+    15      0.467708   2 C  s                45     -0.267618  10 C  s         
+    30     -0.221306   6 C  s                43     -0.204303  10 C  py        
+     6     -0.181349   1 C  s                27     -0.158734   6 C  px        
+     3      0.150878   1 C  px               11      0.134889   2 C  s         
+    10     -0.132062   2 C  s                51     -0.124096  12 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.538046D-01
-              MO Center=  2.6D-01, -1.3D-01,  4.7D-02, r^2= 3.3D+00
+ Vector    9  Occ=2.000000D+00  E=-4.537992D-01
+              MO Center=  2.6D-01, -1.2D-01,  4.7D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.202581  10 C  px               29      0.188529   6 C  pz        
-    34      0.171524   7 H  s                12     -0.164578   2 C  px        
+    42     -0.202664  10 C  px               29      0.188489   6 C  pz        
+    34      0.171509   7 H  s                12     -0.164592   2 C  px        
+    28     -0.144306   6 C  py                4      0.141960   1 C  py        
+    33      0.138790   6 C  pz               35      0.133148   7 H  s         
+    46     -0.125718  10 C  px               16     -0.123166   2 C  px        
 
- Vector   10  Occ=2.000000D+00  E=-4.470644D-01
-              MO Center=  7.7D-02,  2.3D-01,  5.6D-03, r^2= 3.3D+00
+ Vector   10  Occ=2.000000D+00  E=-4.470597D-01
+              MO Center=  7.8D-02,  2.3D-01,  5.6D-03, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.234922   2 C  py               43     -0.234852  10 C  py        
-    27      0.198998   6 C  px                3     -0.178492   1 C  px        
-    17      0.165257   2 C  py               45     -0.150655  10 C  s         
+    13      0.234943   2 C  py               43     -0.234857  10 C  py        
+    27      0.199029   6 C  px                3     -0.178478   1 C  px        
+    17      0.165263   2 C  py               45     -0.150601  10 C  s         
+    36      0.149119   8 H  s                21      0.137488   4 H  s         
+    31      0.135573   6 C  px               47     -0.129913  10 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.378796D-01
-              MO Center=  2.5D-04, -2.3D-01, -2.2D-02, r^2= 3.3D+00
+ Vector   11  Occ=2.000000D+00  E=-4.378712D-01
+              MO Center=  7.8D-04, -2.3D-01, -2.3D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.209244   6 C  pz                5      0.183587   1 C  pz        
-    42      0.183657  10 C  px               33      0.154922   6 C  pz        
-    38     -0.152674   9 H  s         
+    29      0.209346   6 C  pz                5      0.183526   1 C  pz        
+    42      0.183640  10 C  px               33      0.155005   6 C  pz        
+    38     -0.152702   9 H  s                23      0.149430   5 H  s         
+    39     -0.140645   9 H  s                 9      0.132332   1 C  pz        
+    24      0.129625   5 H  s                12      0.127968   2 C  px        
 
- Vector   12  Occ=2.000000D+00  E=-3.934183D-01
+ Vector   12  Occ=2.000000D+00  E=-3.933992D-01
               MO Center= -4.8D-01, -8.3D-01, -2.4D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.309555   1 C  pz                9      0.244579   1 C  pz        
-    29     -0.215143   6 C  pz               19     -0.204126   3 H  s         
-    20     -0.185823   3 H  s                33     -0.180487   6 C  pz        
+     5      0.309590   1 C  pz                9      0.244609   1 C  pz        
+    29     -0.215079   6 C  pz               19     -0.204139   3 H  s         
+    20     -0.185843   3 H  s                33     -0.180443   6 C  pz        
+    23      0.142402   5 H  s                34     -0.139717   7 H  s         
+    24      0.126203   5 H  s                38      0.120451   9 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.696161D-01
+ Vector   13  Occ=2.000000D+00  E=-3.696034D-01
               MO Center= -5.9D-01, -1.4D-01,  1.2D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.264816   1 C  py                8      0.211581   1 C  py        
-    21      0.211160   4 H  s                22      0.199927   4 H  s         
-    27     -0.172096   6 C  px               42      0.167050  10 C  px        
-     3     -0.153181   1 C  px        
+     4      0.264855   1 C  py                8      0.211606   1 C  py        
+    21      0.211178   4 H  s                22      0.199954   4 H  s         
+    27     -0.172040   6 C  px               42      0.167042  10 C  px        
+     3     -0.153164   1 C  px               23     -0.134241   5 H  s         
+    24     -0.129843   5 H  s                 7     -0.127474   1 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.512128D-01
+ Vector   14  Occ=2.000000D+00  E=-3.512052D-01
               MO Center=  5.1D-01, -3.2D-01, -2.1D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28     -0.238669   6 C  py               13      0.234671   2 C  py        
-    43     -0.203158  10 C  py               32     -0.197143   6 C  py        
-    37     -0.185598   8 H  s                36     -0.176652   8 H  s         
-     3     -0.166754   1 C  px        
+    28     -0.238698   6 C  py               13      0.234692   2 C  py        
+    43     -0.203166  10 C  py               32     -0.197164   6 C  py        
+    37     -0.185585   8 H  s                36     -0.176636   8 H  s         
+     3     -0.166714   1 C  px               17      0.147129   2 C  py        
+     4     -0.145798   1 C  py               39      0.135194   9 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.340052D-01
-              MO Center=  1.6D-01,  3.0D-01, -3.7D-02, r^2= 3.1D+00
+ Vector   15  Occ=2.000000D+00  E=-3.339986D-01
+              MO Center=  1.6D-01,  3.0D-01, -3.6D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.271053   2 C  px               28      0.207214   6 C  py        
-    42     -0.199689  10 C  px               16      0.193628   2 C  px        
-     3     -0.185916   1 C  px               27     -0.179043   6 C  px        
-    50      0.179702  11 H  s                46     -0.167633  10 C  px        
-    49      0.163888  11 H  s                32      0.158598   6 C  py        
+    12      0.271105   2 C  px               28      0.207169   6 C  py        
+    42     -0.199637  10 C  px               16      0.193671   2 C  px        
+     3     -0.185982   1 C  px               27     -0.179091   6 C  px        
+    50      0.179669  11 H  s                46     -0.167597  10 C  px        
+    49      0.163854  11 H  s                32      0.158563   6 C  py        
 
- Vector   16  Occ=2.000000D+00  E=-2.360505D-01
+ Vector   16  Occ=2.000000D+00  E=-2.360525D-01
               MO Center=  6.6D-02,  6.1D-01, -7.9D-02, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.378199  10 C  pz               44      0.347808  10 C  pz        
-    18      0.315083   2 C  pz               14      0.303683   2 C  pz        
-    39      0.154655   9 H  s         
+    48      0.378216  10 C  pz               44      0.347822  10 C  pz        
+    18      0.315060   2 C  pz               14      0.303667   2 C  pz        
+    39      0.154642   9 H  s                20      0.125426   3 H  s         
+    24     -0.112619   5 H  s                29     -0.099002   6 C  pz        
+    38      0.098893   9 H  s                35     -0.096179   7 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 4.019781D-02
+ Vector   17  Occ=0.000000D+00  E= 4.020151D-02
               MO Center=  6.5D-03,  5.4D-01, -6.4D-02, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.643596   2 C  pz               48     -0.638894  10 C  pz        
-    14      0.381745   2 C  pz               44     -0.334362  10 C  pz        
-    20      0.318319   3 H  s                39      0.261737   9 H  s         
-    35     -0.241853   7 H  s                24     -0.226302   5 H  s         
+    18      0.643622   2 C  pz               48     -0.638886  10 C  pz        
+    14      0.381756   2 C  pz               44     -0.334356  10 C  pz        
+    20      0.318275   3 H  s                39      0.261694   9 H  s         
+    35     -0.241894   7 H  s                24     -0.226317   5 H  s         
+     9      0.120023   1 C  pz               45      0.088733  10 C  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.136337D-01
+ Vector   18  Occ=0.000000D+00  E= 1.136420D-01
               MO Center=  2.7D-01, -6.9D-01, -2.0D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.305087   6 C  s                 6      1.079404   1 C  s         
-    39     -0.926357   9 H  s                35     -0.655640   7 H  s         
-    20     -0.633968   3 H  s                24     -0.607877   5 H  s         
-    45      0.538767  10 C  s                37     -0.502898   8 H  s         
-    22     -0.474329   4 H  s                52     -0.412386  12 H  s         
+    30      1.305186   6 C  s                 6      1.079284   1 C  s         
+    39     -0.926290   9 H  s                35     -0.655707   7 H  s         
+    20     -0.633861   3 H  s                24     -0.607776   5 H  s         
+    45      0.538913  10 C  s                37     -0.503059   8 H  s         
+    22     -0.474338   4 H  s                52     -0.412525  12 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.473838D-01
+ Vector   19  Occ=0.000000D+00  E= 1.473876D-01
               MO Center=  3.5D-01, -1.4D-02, -1.1D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.941634   8 H  s                22      0.920302   4 H  s         
-    39     -0.758510   9 H  s                32     -0.671688   6 C  py        
-    52      0.586729  12 H  s                47     -0.512126  10 C  py        
-     6     -0.506561   1 C  s                 8     -0.498904   1 C  py        
-    31     -0.488485   6 C  px               45     -0.469794  10 C  s         
+    37      0.941707   8 H  s                22      0.920000   4 H  s         
+    39     -0.758552   9 H  s                32     -0.671791   6 C  py        
+    52      0.586896  12 H  s                47     -0.512124  10 C  py        
+     6     -0.506254   1 C  s                 8     -0.498877   1 C  py        
+    31     -0.488534   6 C  px               45     -0.469892  10 C  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.698394D-01
+ Vector   20  Occ=0.000000D+00  E= 1.698425D-01
               MO Center= -2.8D-01,  6.9D-01,  1.3D-01, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.028590  11 H  s                52     -0.882147  12 H  s         
-    46      0.831512  10 C  px               22      0.749415   4 H  s         
-     7      0.697352   1 C  px               24     -0.554818   5 H  s         
-    37     -0.491087   8 H  s                31      0.459211   6 C  px        
-     6      0.383975   1 C  s                16      0.337379   2 C  px        
+    50      1.028823  11 H  s                52     -0.882218  12 H  s         
+    46      0.831672  10 C  px               22      0.749562   4 H  s         
+     7      0.697346   1 C  px               24     -0.554309   5 H  s         
+    37     -0.491143   8 H  s                31      0.459217   6 C  px        
+     6      0.383272   1 C  s                16      0.337270   2 C  px        
 
- Vector   21  Occ=0.000000D+00  E= 1.803182D-01
+ Vector   21  Occ=0.000000D+00  E= 1.803298D-01
               MO Center= -2.3D-01, -9.6D-01,  4.0D-02, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.632308   1 C  s                24     -1.244068   5 H  s         
-    30     -1.126793   6 C  s                39      0.867408   9 H  s         
-    37      0.773516   8 H  s                20     -0.759972   3 H  s         
-    33      0.527409   6 C  pz                8     -0.516630   1 C  py        
-    22     -0.356812   4 H  s                 9      0.241570   1 C  pz        
+     6      1.632695   1 C  s                24     -1.244317   5 H  s         
+    30     -1.127111   6 C  s                39      0.867316   9 H  s         
+    37      0.773409   8 H  s                20     -0.759983   3 H  s         
+    33      0.527148   6 C  pz                8     -0.516601   1 C  py        
+    22     -0.356808   4 H  s                 9      0.241664   1 C  pz        
 
- Vector   22  Occ=0.000000D+00  E= 1.892493D-01
+ Vector   22  Occ=0.000000D+00  E= 1.892550D-01
               MO Center=  1.9D-01, -7.8D-01,  1.1D-01, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.339322   7 H  s                33     -0.992519   6 C  pz        
-     6      0.955458   1 C  s                20     -0.821613   3 H  s         
-    22     -0.636721   4 H  s                39     -0.606584   9 H  s         
-    45     -0.599849  10 C  s                 9     -0.578460   1 C  pz        
-    30     -0.554162   6 C  s                18      0.435244   2 C  pz        
+    35      1.339452   7 H  s                33     -0.992823   6 C  pz        
+     6      0.955308   1 C  s                20     -0.821078   3 H  s         
+    22     -0.636896   4 H  s                39     -0.607047   9 H  s         
+    45     -0.600033  10 C  s                 9     -0.578046   1 C  pz        
+    30     -0.553882   6 C  s                18      0.435176   2 C  pz        
 
- Vector   23  Occ=0.000000D+00  E= 1.983273D-01
+ Vector   23  Occ=0.000000D+00  E= 1.983238D-01
               MO Center=  4.7D-01,  1.0D+00,  1.1D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.775848  10 C  s                30     -1.157682   6 C  s         
-    52     -1.111465  12 H  s                50     -1.017169  11 H  s         
-    37      0.787557   8 H  s                35      0.612229   7 H  s         
-     6     -0.551752   1 C  s                17     -0.468261   2 C  py        
-    22      0.427897   4 H  s                47      0.381149  10 C  py        
+    45      1.775717  10 C  s                30     -1.157640   6 C  s         
+    52     -1.111423  12 H  s                50     -1.017073  11 H  s         
+    37      0.787705   8 H  s                35      0.612413   7 H  s         
+     6     -0.551907   1 C  s                17     -0.468223   2 C  py        
+    22      0.427798   4 H  s                47      0.381127  10 C  py        
 
- Vector   24  Occ=0.000000D+00  E= 2.087056D-01
+ Vector   24  Occ=0.000000D+00  E= 2.087231D-01
               MO Center= -7.7D-01, -1.1D+00, -1.3D-01, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.400462   3 H  s                 9      1.194679   1 C  pz        
-    24     -0.968364   5 H  s                35      0.663283   7 H  s         
-    39     -0.610228   9 H  s                33     -0.567666   6 C  pz        
-    22     -0.456134   4 H  s                15      0.440450   2 C  s         
-    30     -0.424219   6 C  s                 5      0.309744   1 C  pz        
+    20      1.400893   3 H  s                 9      1.194953   1 C  pz        
+    24     -0.968434   5 H  s                35      0.662626   7 H  s         
+    39     -0.610127   9 H  s                33     -0.567307   6 C  pz        
+    22     -0.455914   4 H  s                15      0.440538   2 C  s         
+    30     -0.423522   6 C  s                 5      0.309802   1 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.367364D-01
+ Vector   25  Occ=0.000000D+00  E= 2.367389D-01
               MO Center= -9.3D-02,  2.3D-01,  1.7D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.084961   4 H  s                37     -0.965735   8 H  s         
-     8     -0.883684   1 C  py               50     -0.835328  11 H  s         
-    32      0.807501   6 C  py               35      0.740472   7 H  s         
-    52      0.717208  12 H  s                46     -0.644353  10 C  px        
-    24     -0.627430   5 H  s                30      0.508033   6 C  s         
+    22      1.085167   4 H  s                37     -0.965612   8 H  s         
+     8     -0.883765   1 C  py               50     -0.835373  11 H  s         
+    32      0.807408   6 C  py               35      0.740315   7 H  s         
+    52      0.717111  12 H  s                46     -0.644341  10 C  px        
+    24     -0.627526   5 H  s                30      0.508022   6 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.588580D-01
+ Vector   26  Occ=0.000000D+00  E= 2.588709D-01
               MO Center= -1.3D-01, -3.5D-01,  4.0D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.932545   2 C  s                30     -1.106434   6 C  s         
-     6     -1.062098   1 C  s                 7     -1.060902   1 C  px        
-    31      1.054846   6 C  px               45     -0.767722  10 C  s         
-    17     -0.662754   2 C  py                8     -0.491755   1 C  py        
-    47      0.383547  10 C  py               50      0.363681  11 H  s         
+    15      2.932667   2 C  s                30     -1.106545   6 C  s         
+     6     -1.062087   1 C  s                 7     -1.060843   1 C  px        
+    31      1.054892   6 C  px               45     -0.767688  10 C  s         
+    17     -0.662733   2 C  py                8     -0.491816   1 C  py        
+    47      0.383661  10 C  py               50      0.363415  11 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.483315D-01
+ Vector   27  Occ=0.000000D+00  E= 3.483368D-01
               MO Center=  2.1D-01,  1.2D-01, -1.5D-02, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.448767   2 C  px               30     -1.468586   6 C  s         
-    46     -1.469588  10 C  px                6      1.131479   1 C  s         
-    52      1.100131  12 H  s                50     -1.094014  11 H  s         
-    31      1.068242   6 C  px               32     -1.038275   6 C  py        
-     7      0.963334   1 C  px                8      0.856525   1 C  py        
+    16      2.448801   2 C  px               30     -1.468507   6 C  s         
+    46     -1.469567  10 C  px                6      1.131581   1 C  s         
+    52      1.100089  12 H  s                50     -1.094010  11 H  s         
+    31      1.068157   6 C  px               32     -1.038246   6 C  py        
+     7      0.963441   1 C  px                8      0.856593   1 C  py        
 
- Vector   28  Occ=0.000000D+00  E= 4.400860D-01
+ Vector   28  Occ=0.000000D+00  E= 4.400873D-01
               MO Center=  8.4D-02,  1.1D+00, -4.8D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.131209   2 C  py               47      2.889408  10 C  py        
-    45     -2.871743  10 C  s                15      2.267903   2 C  s         
-    31     -0.995201   6 C  px                7      0.816911   1 C  px        
-    37      0.695736   8 H  s                22      0.644697   4 H  s         
-    30      0.509181   6 C  s                 8     -0.502129   1 C  py        
+    17      3.131245   2 C  py               47      2.889443  10 C  py        
+    45     -2.871774  10 C  s                15      2.267888   2 C  s         
+    31     -0.995212   6 C  px                7      0.816957   1 C  px        
+    37      0.695705   8 H  s                22      0.644697   4 H  s         
+    30      0.509204   6 C  s                 8     -0.502106   1 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.463516D-01
+ Vector   29  Occ=0.000000D+00  E= 6.463664D-01
               MO Center= -4.5D-02, -6.4D-01,  3.6D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.654529   6 C  px                7     -0.547103   1 C  px        
-     8      0.479303   1 C  py               27     -0.479454   6 C  px        
-     3      0.448063   1 C  px               21     -0.369244   4 H  s         
-    15      0.364818   2 C  s                36     -0.346312   8 H  s         
-    32      0.304237   6 C  py                4     -0.301462   1 C  py        
+    31      0.654484   6 C  px                7     -0.546926   1 C  px        
+     8      0.479288   1 C  py               27     -0.479430   6 C  px        
+     3      0.447993   1 C  px               21     -0.369248   4 H  s         
+    15      0.364787   2 C  s                36     -0.346335   8 H  s         
+    32      0.304238   6 C  py                4     -0.301475   1 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.887532D-01
+              MO Center= -3.0D-01, -9.8D-02, -7.8D-03, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.675616  10 C  px                8      0.660938   1 C  py        
+    32     -0.658068   6 C  py                7      0.631359   1 C  px        
+     4     -0.446623   1 C  py               28      0.438563   6 C  py        
+     3     -0.432047   1 C  px               16      0.389975   2 C  px        
+    42      0.368273  10 C  px               17      0.353084   2 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.108379D-01
+              MO Center= -8.3D-02,  3.5D-01,  3.1D-03, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.695242   1 C  pz               44     -0.636554  10 C  pz        
+    48      0.603914  10 C  pz               14     -0.498832   2 C  pz        
+    31      0.466893   6 C  px               33      0.437958   6 C  pz        
+    17     -0.407847   2 C  py                5     -0.381077   1 C  pz        
+    19      0.278702   3 H  s                15      0.238300   2 C  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.192684D-01
+              MO Center=  1.3D-01, -2.0D-01,  6.0D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.947140   2 C  py                7      0.855380   1 C  px        
+    31     -0.777857   6 C  px               15     -0.606718   2 C  s         
+    43      0.481149  10 C  py               28     -0.476733   6 C  py        
+     3     -0.474360   1 C  px               27      0.463877   6 C  px        
+    45     -0.463664  10 C  s                32      0.444392   6 C  py        
+
+ Vector   33  Occ=0.000000D+00  E= 7.710135D-01
+              MO Center=  1.9D-01, -3.3D-01,  9.9D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.128625   6 C  pz                9     -0.855416   1 C  pz        
+    29     -0.658885   6 C  pz                5      0.487272   1 C  pz        
+    17     -0.385702   2 C  py               48      0.377953  10 C  pz        
+    44     -0.324807  10 C  pz               19     -0.317024   3 H  s         
+    23      0.315224   5 H  s                31      0.289460   6 C  px        
+
+ Vector   34  Occ=0.000000D+00  E= 8.251064D-01
+              MO Center=  1.7D-01,  4.1D-01,  5.2D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.002174   2 C  py               45     -0.779854  10 C  s         
+    48      0.728953  10 C  pz               44     -0.701605  10 C  pz        
+     8     -0.580091   1 C  py               33     -0.571953   6 C  pz        
+    31     -0.484445   6 C  px               30      0.425609   6 C  s         
+    32     -0.387062   6 C  py               14      0.333365   2 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.376159D-01
+              MO Center=  5.1D-01,  7.3D-02,  5.4D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.828214   2 C  px               17      0.768025   2 C  py        
+    45     -0.715083  10 C  s                12     -0.606895   2 C  px        
+     7      0.597465   1 C  px               32     -0.571894   6 C  py        
+     6      0.472637   1 C  s                36     -0.432901   8 H  s         
+    43      0.413777  10 C  py               18      0.400014   2 C  pz        
+
+ Vector   36  Occ=0.000000D+00  E= 8.569512D-01
+              MO Center=  1.5D-01,  9.7D-01,  5.3D-02, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.685762  10 C  py               16      0.652289   2 C  px        
+    51     -0.641599  12 H  s                 7      0.552584   1 C  px        
+    13     -0.459519   2 C  py               49     -0.432512  11 H  s         
+    43     -0.426471  10 C  py               17      0.416894   2 C  py        
+    12     -0.408625   2 C  px                8      0.312213   1 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.709954D-01
+              MO Center= -4.7D-01,  2.0D-01,  7.4D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.353318   2 C  py               18      0.862536   2 C  pz        
+    31     -0.823549   6 C  px                8     -0.694630   1 C  py        
+     9     -0.673506   1 C  pz               16     -0.666923   2 C  px        
+    30      0.642849   6 C  s                45     -0.611202  10 C  s         
+    14     -0.526991   2 C  pz               49     -0.456400  11 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.268684D-01
+              MO Center= -1.1D-01, -3.1D-01, -1.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.325805   6 C  pz                9      1.222686   1 C  pz        
+    18     -1.140336   2 C  pz               17      0.904782   2 C  py        
+     8     -0.727553   1 C  py               24     -0.654685   5 H  s         
+    45     -0.642123  10 C  s                39      0.592951   9 H  s         
+    29     -0.577968   6 C  pz               35     -0.578665   7 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.880897D-01
+              MO Center=  9.8D-03, -8.2D-01, -1.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.274586   2 C  py               45     -0.903607  10 C  s         
+     8     -0.741275   1 C  py               35     -0.715494   7 H  s         
+    38      0.605570   9 H  s                32     -0.537759   6 C  py        
+     7      0.531102   1 C  px               24     -0.509477   5 H  s         
+    37      0.496942   8 H  s                22      0.473319   4 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.919020D-01
+              MO Center=  2.9D-01, -1.4D-02, -6.0D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.382836   2 C  px               32     -1.250180   6 C  py        
+     8      1.112007   1 C  py               37      0.911467   8 H  s         
+    46     -0.842511  10 C  px               52      0.775456  12 H  s         
+    30     -0.717205   6 C  s                 6      0.713121   1 C  s         
+    22     -0.656699   4 H  s                50     -0.606199  11 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.037072D+00
+              MO Center=  1.5D-01, -8.4D-01, -8.0D-02, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.807289   9 H  s                35     -0.631862   7 H  s         
+    20      0.619800   3 H  s                18      0.611833   2 C  pz        
+    38     -0.578737   9 H  s                34      0.550219   7 H  s         
+    23      0.479545   5 H  s                19     -0.441604   3 H  s         
+     8      0.432578   1 C  py               29     -0.414640   6 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.057966D+00
+              MO Center=  1.7D-01,  1.0D+00, -4.6D-03, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.819533  10 C  px               52     -1.329197  12 H  s         
+    50      1.277617  11 H  s                42     -0.900237  10 C  px        
+     8      0.639245   1 C  py               32     -0.638251   6 C  py        
+    37      0.631340   8 H  s                24      0.525097   5 H  s         
+    35     -0.527078   7 H  s                16     -0.455953   2 C  px        
+
+ Vector   43  Occ=0.000000D+00  E= 1.079494D+00
+              MO Center= -4.5D-01, -1.0D+00, -3.3D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.122810   3 H  s                39     -0.914582   9 H  s         
+    24     -0.868739   5 H  s                19     -0.758956   3 H  s         
+     9      0.642965   1 C  pz               33     -0.620997   6 C  pz        
+    38      0.555286   9 H  s                 5     -0.525802   1 C  pz        
+    35      0.523613   7 H  s                17     -0.512138   2 C  py        
+
+ Vector   44  Occ=0.000000D+00  E= 1.086107D+00
+              MO Center= -5.2D-01, -4.6D-01,  2.7D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      0.806300   4 H  s                46     -0.722370  10 C  px        
+    22     -0.638446   4 H  s                24      0.597394   5 H  s         
+    23     -0.555625   5 H  s                34      0.520455   7 H  s         
+    36     -0.496012   8 H  s                16     -0.472795   2 C  px        
+    32      0.439412   6 C  py               35     -0.407437   7 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.122017D+00
+              MO Center= -3.1D-01,  1.0D-01,  3.9D-02, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.073266   4 H  s                21     -0.739611   4 H  s         
+    47      0.736346  10 C  py               50     -0.690337  11 H  s         
+    36     -0.658402   8 H  s                 7      0.611475   1 C  px        
+    37      0.575348   8 H  s                52     -0.506377  12 H  s         
+     3     -0.481103   1 C  px               43     -0.474324  10 C  py        
+
+ Vector   46  Occ=0.000000D+00  E= 1.138849D+00
+              MO Center=  6.4D-01, -2.8D-01,  9.7D-02, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.392654   2 C  py               31     -1.302203   6 C  px        
+    37      1.035382   8 H  s                47      0.980305  10 C  py        
+    35      0.713113   7 H  s                45     -0.576610  10 C  s         
+    34     -0.558773   7 H  s                52     -0.561149  12 H  s         
+     6      0.532707   1 C  s                22     -0.510509   4 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.177808D+00
+              MO Center= -6.1D-02, -1.3D-01, -5.1D-02, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.034280   2 C  py               45     -1.580611  10 C  s         
+    47      1.398726  10 C  py               30      1.073897   6 C  s         
+     7      0.995017   1 C  px               13     -0.735368   2 C  py        
+    50     -0.581579  11 H  s                15      0.568207   2 C  s         
+    52     -0.539345  12 H  s                23     -0.482064   5 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.431771D+00
+              MO Center=  1.4D-02,  5.3D-01, -2.1D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      2.392451  10 C  s                41     -1.278642  10 C  s         
+    17     -1.028346   2 C  py               11     -0.930874   2 C  s         
+    15      0.905703   2 C  s                50     -0.665283  11 H  s         
+    52     -0.598799  12 H  s                 6      0.572925   1 C  s         
+     2     -0.551722   1 C  s                26     -0.493092   6 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.508987D+00
+              MO Center= -9.7D-03,  7.2D-01, -6.5D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      4.181533   2 C  px               46     -2.796077  10 C  px        
+    30     -1.746239   6 C  s                 6      1.415559   1 C  s         
+    12     -0.824187   2 C  px               32     -0.825247   6 C  py        
+     8      0.797381   1 C  py               50     -0.746629  11 H  s         
+    52      0.691807  12 H  s                51      0.670850  12 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.758185D+00
+              MO Center=  4.7D-02,  3.5D-01, -3.8D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      3.497846  10 C  s                 6     -2.154292   1 C  s         
+    30     -1.845271   6 C  s                17     -1.812439   2 C  py        
+    15     -1.508031   2 C  s                41     -1.270635  10 C  s         
+    47     -1.146938  10 C  py                2      1.017385   1 C  s         
+    26      0.978988   6 C  s                11      0.662643   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.889639D+00
+              MO Center=  1.9D-01,  2.5D-02,  5.7D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.183884   2 C  s                30     -2.938718   6 C  s         
+    45     -2.538995  10 C  s                 6     -2.088499   1 C  s         
+    11     -1.655393   2 C  s                26      1.037312   6 C  s         
+    47      0.802967  10 C  py               32     -0.787028   6 C  py        
+     2      0.744210   1 C  s                37      0.534781   8 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.053388D+00
+              MO Center= -1.4D-01, -6.9D-01,  1.9D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.429596   1 C  s                30     -3.890306   6 C  s         
+    16      3.034773   2 C  px                2     -1.560920   1 C  s         
+    26      1.436584   6 C  s                46     -0.966286  10 C  px        
+     7      0.832246   1 C  px               31      0.722047   6 C  px        
+    32     -0.719837   6 C  py               20     -0.509364   3 H  s         
 
 
  center of mass
  --------------
- x =   0.02062032 y =   0.01148679 z =   0.01088256
+ x =   0.02061872 y =   0.01148753 z =   0.01087372
 
  moments of inertia (a.u.)
  ------------------
-         194.787891462475          -3.955143960010          14.048036470961
-          -3.955143960010         214.194364723193           6.646528497211
-          14.048036470961           6.646528497211         382.077345397937
+         194.788093104191          -3.955375432202          14.048320827962
+          -3.955375432202         214.193501299818           6.645508945355
+          14.048320827962           6.645508945355         382.076638717568
 
      Multipole analysis of the density
      ---------------------------------
@@ -11748,19 +18340,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.019119     -0.249518     -0.249518      0.479917
-     1   0 1 0     -0.198426      0.328386      0.328386     -0.855199
-     1   0 0 1      0.018073     -0.121306     -0.121306      0.260685
+     1   1 0 0     -0.019216     -0.249546     -0.249546      0.479877
+     1   0 1 0     -0.198704      0.328238      0.328238     -0.855180
+     1   0 0 1      0.017994     -0.121233     -0.121233      0.260459
 
-     2   2 0 0    -18.899263    -75.101847    -75.101847    131.304430
-     2   1 1 0      0.197823     -1.362703     -1.362703      2.923230
-     2   1 0 1     -0.042534      4.555329      4.555329     -9.153192
-     2   0 2 0    -19.596160    -68.092327    -68.092327    116.588493
-     2   0 1 1     -0.152951      1.863663      1.863663     -3.880277
-     2   0 0 2    -20.623182    -16.760563    -16.760563     12.897944
+     2   2 0 0    -18.899911    -75.101924    -75.101924    131.303936
+     2   1 1 0      0.197836     -1.362775     -1.362775      2.923386
+     2   1 0 1     -0.042540      4.555367      4.555367     -9.153274
+     2   0 2 0    -19.596956    -68.092719    -68.092719    116.588482
+     2   0 1 1     -0.152787      1.863516      1.863516     -3.879819
+     2   0 0 2    -20.623316    -16.760651    -16.760651     12.897986
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -11781,28 +18434,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.431381  -1.245284   0.235787   -0.003383  -0.002312  -0.002998
-   2 C       0.044417   0.182201   0.026757    0.016030  -0.024736  -0.021448
-   3 H      -2.771193  -2.352977  -1.464632    0.000604   0.003841   0.005534
-   4 H      -4.016636   0.034865   0.501026    0.002835  -0.003384   0.000091
-   5 H      -2.386137  -2.558645   1.824056   -0.000517   0.003048  -0.003636
-   6 C       2.358386  -1.375984  -0.093420    0.002645   0.001497   0.043203
-   7 H       2.523000  -2.692772   1.482946    0.002050   0.010646   0.008660
-   8 H       4.080315  -0.246028  -0.232949    0.000298  -0.002176  -0.002369
-   9 H       1.947288  -2.097853  -2.090387   -0.024457   0.021413  -0.025193
-  10 C       0.141521   2.692024  -0.110771   -0.001071  -0.005228  -0.007759
-  11 H      -1.508719   3.861657   0.147279    0.005303  -0.002301   0.005980
-  12 H       1.934341   3.678810  -0.256773   -0.000336  -0.000307  -0.000067
+   1 C      -2.431377  -1.245286   0.235777   -0.003379  -0.002308  -0.002997
+   2 C       0.044409   0.182213   0.026731    0.016031  -0.024721  -0.021453
+   3 H      -2.771194  -2.352983  -1.464631    0.000604   0.003839   0.005531
+   4 H      -4.016631   0.034862   0.501024    0.002837  -0.003385   0.000091
+   5 H      -2.386133  -2.558642   1.824059   -0.000518   0.003045  -0.003633
+   6 C       2.358376  -1.375991  -0.093447    0.002646   0.001497   0.043193
+   7 H       2.523002  -2.692758   1.482980    0.002051   0.010639   0.008670
+   8 H       4.080316  -0.246032  -0.232949    0.000295  -0.002177  -0.002368
+   9 H       1.947281  -2.097846  -2.090379   -0.024460   0.021417  -0.025191
+  10 C       0.141527   2.692025  -0.110753   -0.001070  -0.005225  -0.007754
+  11 H      -1.508710   3.861646   0.147277    0.005308  -0.002308   0.005978
+  12 H       1.934336   3.678805  -0.256770   -0.000344  -0.000314  -0.000067
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     2
- neb: final energy  -156.35818043556316     
+ neb: final energy  -156.35818083793424     
  neb: running bead                     3
 
                                  NWChem DFT Module
@@ -11812,6 +18465,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -11828,9 +18491,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -11859,7 +18522,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -11871,318 +18534,577 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:     71.4
-   Time prior to 1st pass:     71.4
+   Time after variat. SCF:     14.5
+   Time prior to 1st pass:     14.5
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 216103
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.942D+05 #integrals = 8.838D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1152461
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.1160639206 -2.77D+02  3.19D-02  4.85D-01    72.0
- d= 0,ls=0.0,diis     2   -156.2783156553 -1.62D-01  1.41D-02  2.14D-01    72.3
- d= 0,ls=0.0,diis     3   -156.2890597273 -1.07D-02  5.73D-03  1.62D-01    72.6
- d= 0,ls=0.0,diis     4   -156.3109868914 -2.19D-02  1.10D-03  2.38D-03    72.9
- d= 0,ls=0.0,diis     5   -156.3113004900 -3.14D-04  3.68D-04  2.73D-04    73.2
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3113357801 -3.53D-05  8.53D-05  1.53D-05    73.5
- d= 0,ls=0.0,diis     7   -156.3113381508 -2.37D-06  4.51D-05  1.26D-06    73.8
- d= 0,ls=0.0,diis     8   -156.3113379906  1.60D-07  2.49D-05  2.53D-06    74.1
- d= 0,ls=0.0,diis     9   -156.3113383284 -3.38D-07  3.66D-06  6.03D-08    74.4
+ d= 0,ls=0.0,diis     1   -156.1160622245 -2.77D+02  3.19D-02  4.85D-01    14.6
+ d= 0,ls=0.0,diis     2   -156.2783215546 -1.62D-01  1.41D-02  2.14D-01    14.6
+ d= 0,ls=0.0,diis     3   -156.2890603961 -1.07D-02  5.73D-03  1.62D-01    14.7
+ d= 0,ls=0.0,diis     4   -156.3109890335 -2.19D-02  1.10D-03  2.38D-03    14.7
+ d= 0,ls=0.0,diis     5   -156.3113025991 -3.14D-04  3.68D-04  2.73D-04    14.7
+ d= 0,ls=0.0,diis     6   -156.3113378939 -3.53D-05  8.53D-05  1.53D-05    14.8
+ d= 0,ls=0.0,diis     7   -156.3113402648 -2.37D-06  2.24D-05  1.26D-06    14.8
+ d= 0,ls=0.0,diis     8   -156.3113404358 -1.71D-07  5.45D-06  1.03D-07    14.8
 
 
-         Total DFT energy =     -156.311338328359
-      One electron energy =     -448.011240530574
-           Coulomb energy =      195.265558242274
-    Exchange-Corr. energy =      -24.597925693893
- Nuclear repulsion energy =      121.032269653834
+         Total DFT energy =     -156.311340435803
+      One electron energy =     -448.011082640628
+           Coulomb energy =      195.265091336356
+    Exchange-Corr. energy =      -24.597884983697
+ Nuclear repulsion energy =      121.032535852167
 
- Numeric. integr. density =       31.999983185116
+ Numeric. integr. density =       31.999983181117
 
-     Total iterative time =      3.0s
+     Total iterative time =      0.3s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.008698D+01
+ Vector    1  Occ=2.000000D+00  E=-1.012864D+01
+              MO Center=  1.3D-01,  3.2D-03,  2.7D-02, r^2= 1.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.947433   2 C  s                25     -0.272670   6 C  s         
+    11      0.107108   2 C  s                15     -0.098748   2 C  s         
+    30      0.040154   6 C  s                26     -0.031584   6 C  s         
+    45      0.030527  10 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.012753D+01
+              MO Center=  1.2D+00, -6.6D-01,  3.7D-02, r^2= 1.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.947638   6 C  s                10      0.272511   2 C  s         
+    26      0.107049   6 C  s                30     -0.082935   6 C  s         
+    11      0.029994   2 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011154D+01
+              MO Center= -1.3D+00, -6.8D-01,  1.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.985955   1 C  s                 2      0.112718   1 C  s         
+     6     -0.095889   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.008697D+01
               MO Center=  9.1D-02,  1.4D+00, -1.4D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985405  10 C  s         
+    40      0.985405  10 C  s                41      0.106800  10 C  s         
+    45     -0.081606  10 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.219925D-01
+ Vector    5  Occ=2.000000D+00  E=-8.219953D-01
               MO Center=  1.7D-01, -8.0D-02, -1.9D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.354605   2 C  s                30      0.263132   6 C  s         
-     6      0.197613   1 C  s                11      0.169449   2 C  s         
-    10     -0.166122   2 C  s                45      0.162700  10 C  s         
+    15      0.354609   2 C  s                30      0.263119   6 C  s         
+     6      0.197611   1 C  s                11      0.169451   2 C  s         
+    10     -0.166124   2 C  s                45      0.162708  10 C  s         
+    25     -0.114886   6 C  s                26      0.113883   6 C  s         
+    41      0.099265  10 C  s                 2      0.090471   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.983992D-01
+ Vector    6  Occ=2.000000D+00  E=-6.983985D-01
               MO Center= -4.7D-01, -5.9D-01,  8.2D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.537190   1 C  s                30     -0.364439   6 C  s         
-     1     -0.175790   1 C  s                 2      0.166010   1 C  s         
-    12     -0.158043   2 C  px        
+     6      0.537199   1 C  s                30     -0.364418   6 C  s         
+     1     -0.175793   1 C  s                 2      0.166013   1 C  s         
+    12     -0.158043   2 C  px               25      0.120336   6 C  s         
+    26     -0.114411   6 C  s                21      0.106384   4 H  s         
+    19      0.102588   3 H  s                23      0.099711   5 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.730486D-01
+ Vector    7  Occ=2.000000D+00  E=-6.730518D-01
               MO Center=  2.2D-01,  4.9D-01, -1.4D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.422672  10 C  s                30     -0.331989   6 C  s         
-    13      0.207952   2 C  py               41      0.179497  10 C  s         
-     6     -0.173244   1 C  s                40     -0.171961  10 C  s         
+    45      0.422663  10 C  s                30     -0.332012   6 C  s         
+    13      0.207958   2 C  py               41      0.179495  10 C  s         
+     6     -0.173213   1 C  s                40     -0.171960  10 C  s         
+    25      0.108989   6 C  s                26     -0.106215   6 C  s         
+    49      0.104216  11 H  s                15      0.102506   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.226524D-01
+ Vector    8  Occ=2.000000D+00  E=-5.226517D-01
               MO Center=  3.3D-01,  1.1D-01,  7.5D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.459848   2 C  s                30     -0.262502   6 C  s         
-    45     -0.252533  10 C  s                27     -0.184488   6 C  px        
-     6     -0.175607   1 C  s                43     -0.171290  10 C  py        
+    15      0.459848   2 C  s                30     -0.262512   6 C  s         
+    45     -0.252525  10 C  s                27     -0.184481   6 C  px        
+     6     -0.175612   1 C  s                43     -0.171296  10 C  py        
+     3      0.144992   1 C  px               10     -0.122478   2 C  s         
+    11      0.121096   2 C  s                36     -0.117504   8 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.666960D-01
+ Vector    9  Occ=2.000000D+00  E=-4.666959D-01
               MO Center=  3.2D-01, -3.8D-01,  3.9D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.213795   6 C  pz               34      0.175654   7 H  s         
-    33      0.160725   6 C  pz               12     -0.156135   2 C  px        
-    28     -0.155546   6 C  py               42     -0.153441  10 C  px        
+    29      0.213799   6 C  pz               34      0.175642   7 H  s         
+    33      0.160729   6 C  pz               12     -0.156134   2 C  px        
+    28     -0.155502   6 C  py               42     -0.153446  10 C  px        
+    35      0.127304   7 H  s                 4      0.121289   1 C  py        
+    16     -0.120049   2 C  px               14      0.116927   2 C  pz        
 
- Vector   10  Occ=2.000000D+00  E=-4.500722D-01
+ Vector   10  Occ=2.000000D+00  E=-4.500725D-01
               MO Center=  1.1D-01,  2.9D-01,  1.9D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.241104  10 C  py               13      0.228667   2 C  py        
-    27      0.203606   6 C  px               45     -0.181329  10 C  s         
-    17      0.169206   2 C  py        
+    43     -0.241121  10 C  py               13      0.228685   2 C  py        
+    27      0.203593   6 C  px               45     -0.181333  10 C  s         
+    17      0.169224   2 C  py                3     -0.143869   1 C  px        
+    36      0.143722   8 H  s                 4      0.142767   1 C  py        
+    31      0.133268   6 C  px               21      0.131409   4 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.318277D-01
+ Vector   11  Occ=2.000000D+00  E=-4.318305D-01
               MO Center= -3.2D-01, -8.4D-02,  2.6D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.224938   1 C  pz               42      0.194420  10 C  px        
-     9      0.165884   1 C  pz               23      0.165808   5 H  s         
+     5      0.224910   1 C  pz               42      0.194447  10 C  px        
+     9      0.165863   1 C  pz               23      0.165805   5 H  s         
+    12      0.146032   2 C  px               24      0.141881   5 H  s         
+    49     -0.131408  11 H  s                46      0.128069  10 C  px        
+    39     -0.123584   9 H  s                16      0.118097   2 C  px        
 
- Vector   12  Occ=2.000000D+00  E=-3.949591D-01
+ Vector   12  Occ=2.000000D+00  E=-3.949619D-01
               MO Center= -4.6D-01, -4.7D-01, -7.4D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.268492   1 C  pz                9      0.213034   1 C  pz        
-    19     -0.200434   3 H  s                29     -0.189825   6 C  pz        
-    20     -0.181599   3 H  s                33     -0.168421   6 C  pz        
+     5      0.268512   1 C  pz                9      0.213050   1 C  pz        
+    19     -0.200446   3 H  s                29     -0.189821   6 C  pz        
+    20     -0.181607   3 H  s                33     -0.168420   6 C  pz        
+    34     -0.127875   7 H  s                43      0.127611  10 C  py        
+     4      0.113559   1 C  py               38      0.109168   9 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.716853D-01
+ Vector   13  Occ=2.000000D+00  E=-3.716822D-01
               MO Center= -5.2D-01, -2.5D-01,  1.8D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.238944   1 C  py               21      0.212887   4 H  s         
-    22      0.200948   4 H  s                 8      0.192893   1 C  py        
-    27     -0.192499   6 C  px                3     -0.190126   1 C  px        
-     7     -0.156177   1 C  px        
+     4      0.238963   1 C  py               21      0.212871   4 H  s         
+    22      0.200932   4 H  s                 8      0.192909   1 C  py        
+    27     -0.192469   6 C  px                3     -0.190086   1 C  px        
+     7     -0.156146   1 C  px               42      0.149369  10 C  px        
+    23     -0.145224   5 H  s                24     -0.137900   5 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.469495D-01
+ Vector   14  Occ=2.000000D+00  E=-3.469513D-01
               MO Center=  1.5D-01,  5.3D-02,  1.9D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.219500   1 C  px               12     -0.193051   2 C  px        
-    13     -0.182052   2 C  py               52      0.177008  12 H  s         
-     4      0.169504   1 C  py               37      0.169833   8 H  s         
-     7      0.167169   1 C  px               42      0.161451  10 C  px        
-    27      0.151497   6 C  px               51      0.150766  12 H  s         
+     3      0.219521   1 C  px               12     -0.193064   2 C  px        
+    13     -0.182038   2 C  py               52      0.176987  12 H  s         
+     4      0.169477   1 C  py               37      0.169861   8 H  s         
+     7      0.167184   1 C  px               42      0.161428  10 C  px        
+    27      0.151531   6 C  px               51      0.150748  12 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.303462D-01
+ Vector   15  Occ=2.000000D+00  E=-3.303426D-01
               MO Center=  4.1D-01, -4.5D-02, -8.2D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.273965   6 C  py               32      0.212755   6 C  py        
-    39     -0.188307   9 H  s                12      0.187153   2 C  px        
-    50      0.155757  11 H  s         
+    28      0.273975   6 C  py               32      0.212768   6 C  py        
+    39     -0.188301   9 H  s                12      0.187161   2 C  px        
+    50      0.155757  11 H  s                42     -0.145731  10 C  px        
+    16      0.141630   2 C  px               49      0.139855  11 H  s         
+    14      0.131381   2 C  pz               35     -0.130699   7 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.174249D-01
+ Vector   16  Occ=2.000000D+00  E=-2.174304D-01
               MO Center=  2.1D-01,  5.4D-01, -1.9D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.384555  10 C  pz               44      0.345188  10 C  pz        
-    18      0.300383   2 C  pz               14      0.265114   2 C  pz        
-    39      0.215507   9 H  s         
+    48      0.384545  10 C  pz               44      0.345183  10 C  pz        
+    18      0.300389   2 C  pz               14      0.265122   2 C  pz        
+    39      0.215501   9 H  s                33     -0.146825   6 C  pz        
+    29     -0.138225   6 C  pz               38      0.117893   9 H  s         
+    20      0.115612   3 H  s                32     -0.112328   6 C  py        
 
- Vector   17  Occ=0.000000D+00  E= 4.206899D-02
-              MO Center=  5.0D-03,  4.6D-01, -1.6D-01, r^2= 2.7D+00
+ Vector   17  Occ=0.000000D+00  E= 4.207287D-02
+              MO Center=  4.9D-03,  4.6D-01, -1.6D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.669405   2 C  pz               48     -0.617538  10 C  pz        
-    14      0.384485   2 C  pz               20      0.383656   3 H  s         
-    39      0.365864   9 H  s                44     -0.312261  10 C  pz        
-    35     -0.208650   7 H  s                24     -0.176414   5 H  s         
-    45      0.165090  10 C  s         
+    18      0.669423   2 C  pz               48     -0.617571  10 C  pz        
+    14      0.384490   2 C  pz               20      0.383609   3 H  s         
+    39      0.365658   9 H  s                44     -0.312275  10 C  pz        
+    35     -0.208740   7 H  s                24     -0.176480   5 H  s         
+    45      0.165084  10 C  s                 9      0.136499   1 C  pz        
 
- Vector   18  Occ=0.000000D+00  E= 7.120427D-02
+ Vector   18  Occ=0.000000D+00  E= 7.120732D-02
               MO Center=  8.4D-01, -8.7D-01, -5.9D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.137963   9 H  s                30     -0.999262   6 C  s         
-    33      0.525060   6 C  pz               35      0.483177   7 H  s         
-     6     -0.420027   1 C  s                32      0.420599   6 C  py        
-    20      0.313420   3 H  s                24      0.302320   5 H  s         
-    45     -0.256391  10 C  s                29      0.213936   6 C  pz        
+    39      1.138042   9 H  s                30     -0.999317   6 C  s         
+    33      0.525007   6 C  pz               35      0.483210   7 H  s         
+     6     -0.420071   1 C  s                32      0.420612   6 C  py        
+    20      0.313540   3 H  s                24      0.302294   5 H  s         
+    45     -0.256362  10 C  s                29      0.213902   6 C  pz        
 
- Vector   19  Occ=0.000000D+00  E= 1.362151D-01
-              MO Center=  1.1D-01,  1.6D-01,  6.3D-02, r^2= 6.1D+00
+ Vector   19  Occ=0.000000D+00  E= 1.362165D-01
+              MO Center=  1.1D-01,  1.6D-01,  6.2D-02, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.252608   1 C  s                37     -1.017095   8 H  s         
-    22     -0.947584   4 H  s                52     -0.670701  12 H  s         
-    45      0.583676  10 C  s                30      0.576579   6 C  s         
-    31      0.561045   6 C  px               47      0.527878  10 C  py        
-    50     -0.467974  11 H  s                24     -0.463397   5 H  s         
+     6      1.252585   1 C  s                37     -1.017133   8 H  s         
+    22     -0.947623   4 H  s                52     -0.670712  12 H  s         
+    45      0.583672  10 C  s                30      0.576517   6 C  s         
+    31      0.561055   6 C  px               47      0.527877  10 C  py        
+    50     -0.467959  11 H  s                24     -0.463343   5 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.701277D-01
+ Vector   20  Occ=0.000000D+00  E= 1.701275D-01
               MO Center=  4.4D-01, -2.3D-01,  1.9D-01, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.954198   7 H  s                37     -0.870181   8 H  s         
-    33     -0.718961   6 C  pz               50      0.662245  11 H  s         
-    24      0.647763   5 H  s                52     -0.595803  12 H  s         
-    46      0.554058  10 C  px                6     -0.550135   1 C  s         
-     7      0.479615   1 C  px               32      0.481132   6 C  py        
+    35      0.954293   7 H  s                37     -0.870066   8 H  s         
+    33     -0.719090   6 C  pz               50      0.662221  11 H  s         
+    24      0.647826   5 H  s                52     -0.595693  12 H  s         
+    46      0.553984  10 C  px                6     -0.550107   1 C  s         
+     7      0.479593   1 C  px               32      0.481110   6 C  py        
 
- Vector   21  Occ=0.000000D+00  E= 1.722604D-01
+ Vector   21  Occ=0.000000D+00  E= 1.722600D-01
               MO Center= -8.9D-01, -2.2D-01,  3.7D-01, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.239551   5 H  s                22     -0.872380   4 H  s         
-    50     -0.771175  11 H  s                 8      0.716269   1 C  py        
-     6     -0.681096   1 C  s                 7     -0.613498   1 C  px        
-    46     -0.572869  10 C  px               52      0.568037  12 H  s         
-    39     -0.320723   9 H  s                 9     -0.316548   1 C  pz        
+    24      1.239503   5 H  s                22     -0.872353   4 H  s         
+    50     -0.771184  11 H  s                 8      0.716201   1 C  py        
+     6     -0.681128   1 C  s                 7     -0.613536   1 C  px        
+    46     -0.572901  10 C  px               52      0.568113  12 H  s         
+    39     -0.320758   9 H  s                 9     -0.316536   1 C  pz        
 
- Vector   22  Occ=0.000000D+00  E= 1.850194D-01
+ Vector   22  Occ=0.000000D+00  E= 1.850163D-01
               MO Center=  2.6D-02, -8.6D-01,  1.6D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.626743   1 C  s                35      1.259185   7 H  s         
-    30     -1.161427   6 C  s                20     -0.998645   3 H  s         
-    22     -0.672130   4 H  s                33     -0.656541   6 C  pz        
-    37      0.554794   8 H  s                24     -0.436674   5 H  s         
-    45     -0.390786  10 C  s                31     -0.328962   6 C  px        
+     6      1.626689   1 C  s                35      1.259135   7 H  s         
+    30     -1.161468   6 C  s                20     -0.998601   3 H  s         
+    22     -0.672093   4 H  s                33     -0.656570   6 C  pz        
+    37      0.554953   8 H  s                24     -0.436776   5 H  s         
+    45     -0.390672  10 C  s                31     -0.329024   6 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.019206D-01
+ Vector   23  Occ=0.000000D+00  E= 2.019227D-01
               MO Center=  5.7D-01,  1.1D+00,  3.4D-02, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.824913  10 C  s                30     -1.259701   6 C  s         
-    52     -1.190182  12 H  s                50     -1.040517  11 H  s         
-    37      0.783357   8 H  s                 6     -0.566970   1 C  s         
-    35      0.569405   7 H  s                17     -0.508574   2 C  py        
-    47      0.436134  10 C  py               15      0.345569   2 C  s         
+    45      1.824894  10 C  s                30     -1.259663   6 C  s         
+    52     -1.190177  12 H  s                50     -1.040540  11 H  s         
+    37      0.783364   8 H  s                 6     -0.567123   1 C  s         
+    35      0.569322   7 H  s                17     -0.508608   2 C  py        
+    47      0.436180  10 C  py               15      0.345754   2 C  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.102717D-01
+ Vector   24  Occ=0.000000D+00  E= 2.102737D-01
               MO Center= -1.1D+00, -8.9D-01, -1.7D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.489144   3 H  s                 9      1.268000   1 C  pz        
-    24     -0.920814   5 H  s                22     -0.717023   4 H  s         
-    15      0.613897   2 C  s                30     -0.514529   6 C  s         
-    45     -0.470514  10 C  s                35      0.372804   7 H  s         
-    18     -0.355585   2 C  pz                5      0.329595   1 C  pz        
+    20      1.489180   3 H  s                 9      1.268014   1 C  pz        
+    24     -0.920815   5 H  s                22     -0.716976   4 H  s         
+    15      0.613912   2 C  s                30     -0.514214   6 C  s         
+    45     -0.470845  10 C  s                35      0.372682   7 H  s         
+    18     -0.355599   2 C  pz                5      0.329597   1 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.412227D-01
+ Vector   25  Occ=0.000000D+00  E= 2.412205D-01
               MO Center= -6.7D-02,  2.5D-01,  2.1D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.998810   4 H  s                50     -0.913588  11 H  s         
-    37     -0.905661   8 H  s                 8     -0.866126   1 C  py        
-    35      0.852106   7 H  s                32      0.780538   6 C  py        
-    52      0.768891  12 H  s                46     -0.704366  10 C  px        
-    24     -0.687785   5 H  s                 6     -0.563127   1 C  s         
+    22      0.998885   4 H  s                50     -0.913627  11 H  s         
+    37     -0.905626   8 H  s                 8     -0.866176   1 C  py        
+    35      0.851934   7 H  s                32      0.780474   6 C  py        
+    52      0.768865  12 H  s                46     -0.704352  10 C  px        
+    24     -0.687724   5 H  s                 6     -0.563258   1 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.643275D-01
+ Vector   26  Occ=0.000000D+00  E= 2.643285D-01
               MO Center= -3.1D-01, -2.7D-01,  1.2D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.937257   2 C  s                 7     -1.132494   1 C  px        
-     6     -1.125313   1 C  s                31      1.002980   6 C  px        
-    30     -0.984745   6 C  s                45     -0.773606  10 C  s         
-    17     -0.642906   2 C  py               50      0.576782  11 H  s         
-     8     -0.505540   1 C  py               46      0.390506  10 C  px        
+    15      2.937240   2 C  s                 7     -1.132470   1 C  px        
+     6     -1.125265   1 C  s                31      1.002994   6 C  px        
+    30     -0.984787   6 C  s                45     -0.773628  10 C  s         
+    17     -0.642934   2 C  py               50      0.576833  11 H  s         
+     8     -0.505549   1 C  py               46      0.390515  10 C  px        
 
  Vector   27  Occ=0.000000D+00  E= 3.565727D-01
               MO Center=  3.9D-01,  2.9D-02, -1.8D-02, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.550554   2 C  px               30     -1.747910   6 C  s         
-    46     -1.408659  10 C  px               31      1.239345   6 C  px        
-    32     -1.183504   6 C  py                6      1.087539   1 C  s         
-    15      1.081082   2 C  s                52      1.044361  12 H  s         
-    50     -1.029882  11 H  s                 7      0.912204   1 C  px        
+    16      2.550517   2 C  px               30     -1.747846   6 C  s         
+    46     -1.408735  10 C  px               31      1.239295   6 C  px        
+    32     -1.183432   6 C  py                6      1.087546   1 C  s         
+    15      1.080934   2 C  s                52      1.044442  12 H  s         
+    50     -1.029965  11 H  s                 7      0.912204   1 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 4.392885D-01
+ Vector   28  Occ=0.000000D+00  E= 4.392943D-01
               MO Center=  1.3D-01,  1.0D+00, -1.1D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.136133   2 C  py               45     -2.825745  10 C  s         
-    47      2.823173  10 C  py               15      2.098813   2 C  s         
-    31     -1.123559   6 C  px                7      0.775127   1 C  px        
-    37      0.753749   8 H  s                30      0.633930   6 C  s         
-    22      0.628918   4 H  s                 8     -0.542376   1 C  py        
+    17      3.136203   2 C  py               45     -2.825891  10 C  s         
+    47      2.823299  10 C  py               15      2.099032   2 C  s         
+    31     -1.123501   6 C  px                7      0.775149   1 C  px        
+    37      0.753703   8 H  s                30      0.633873   6 C  s         
+    22      0.628901   4 H  s                 8     -0.542359   1 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.442482D-01
+ Vector   29  Occ=0.000000D+00  E= 6.442519D-01
               MO Center= -1.1D-01, -6.6D-01,  7.8D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.643502   6 C  px                7     -0.539777   1 C  px        
-     8      0.493082   1 C  py               27     -0.494396   6 C  px        
-     3      0.441974   1 C  px               21     -0.383883   4 H  s         
-    15      0.344953   2 C  s                36     -0.311693   8 H  s         
-     4     -0.309066   1 C  py               43      0.287176  10 C  py        
+    31      0.643479   6 C  px                7     -0.539689   1 C  px        
+     8      0.493125   1 C  py               27     -0.494399   6 C  px        
+     3      0.441955   1 C  px               21     -0.383881   4 H  s         
+    15      0.344997   2 C  s                36     -0.311692   8 H  s         
+     4     -0.309086   1 C  py               43      0.287168  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.836216D-01
+              MO Center= -4.0D-01, -1.3D-01, -3.6D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.664249   1 C  px               32     -0.608869   6 C  py        
+    46     -0.576239  10 C  px                8      0.544468   1 C  py        
+    17      0.495350   2 C  py                3     -0.458333   1 C  px        
+    28      0.424714   6 C  py                4     -0.412721   1 C  py        
+     9     -0.406203   1 C  pz               42      0.358225  10 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.186275D-01
+              MO Center= -5.4D-01,  7.6D-02,  1.7D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.728553   1 C  pz                7      0.598389   1 C  px        
+    44     -0.539379  10 C  pz               48      0.479321  10 C  pz        
+    14     -0.432743   2 C  pz                8      0.404956   1 C  py        
+     5     -0.400745   1 C  pz               19      0.382857   3 H  s         
+    17      0.365088   2 C  py                3     -0.353507   1 C  px        
+
+ Vector   32  Occ=0.000000D+00  E= 7.259819D-01
+              MO Center=  5.0D-01, -1.4D-01, -4.5D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.868649   2 C  py               31     -0.852184   6 C  px        
+     7      0.582814   1 C  px               15     -0.568245   2 C  s         
+    32      0.530101   6 C  py               28     -0.506456   6 C  py        
+    27      0.468776   6 C  px               43      0.462433  10 C  py        
+    45     -0.456910  10 C  s                 9     -0.402709   1 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.786777D-01
+              MO Center=  4.8D-01, -1.1D-01,  4.0D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.081631   6 C  pz               17     -0.714329   2 C  py        
+    29     -0.672409   6 C  pz               48      0.593722  10 C  pz        
+     9     -0.561634   1 C  pz               44     -0.473947  10 C  pz        
+    31      0.423691   6 C  px               45      0.417211  10 C  s         
+    18     -0.401624   2 C  pz                5      0.322197   1 C  pz        
+
+ Vector   34  Occ=0.000000D+00  E= 8.065539D-01
+              MO Center=  2.6D-01, -1.5D-01, -7.8D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.412262   2 C  py               45     -0.897387  10 C  s         
+     8     -0.826236   1 C  py                9     -0.652392   1 C  pz        
+    30      0.579736   6 C  s                46      0.502308  10 C  px        
+     6      0.456461   1 C  s                38     -0.447613   9 H  s         
+    43      0.417894  10 C  py               39      0.408864   9 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.201497D-01
+              MO Center=  6.4D-01,  2.1D-01,  4.4D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.731404   6 C  pz               48     -0.718671  10 C  pz        
+    39      0.655449   9 H  s                44      0.607981  10 C  pz        
+    18      0.534011   2 C  pz               31      0.519451   6 C  px        
+    29     -0.453282   6 C  pz               14     -0.417500   2 C  pz        
+    34     -0.392790   7 H  s                45      0.279298  10 C  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.610919D-01
+              MO Center= -1.2D-01,  8.2D-01,  3.0D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.901430   2 C  px               17     -0.800993   2 C  py        
+    31      0.673902   6 C  px               49      0.648779  11 H  s         
+    47     -0.600809  10 C  py               13      0.489098   2 C  py        
+    51      0.442766  12 H  s                12     -0.422385   2 C  px        
+    30     -0.416321   6 C  s                18     -0.388871   2 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.669478D-01
+              MO Center= -6.7D-02,  3.0D-01,  5.3D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.057638   2 C  px                7      0.743944   1 C  px        
+    47      0.588082  10 C  py               12     -0.554902   2 C  px        
+     8      0.497319   1 C  py               51     -0.497726  12 H  s         
+    31      0.433953   6 C  px               39     -0.402724   9 H  s         
+    18     -0.397500   2 C  pz               43     -0.384629  10 C  py        
+
+ Vector   38  Occ=0.000000D+00  E= 9.122011D-01
+              MO Center= -1.9D-01, -3.7D-01, -1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.229524   1 C  pz               18     -1.172735   2 C  pz        
+    17      0.986383   2 C  py               33      0.984466   6 C  pz        
+    16     -0.791353   2 C  px                8     -0.781826   1 C  py        
+    24     -0.679733   5 H  s                45     -0.679993  10 C  s         
+    39      0.655546   9 H  s                30      0.634125   6 C  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.819620D-01
+              MO Center=  8.5D-01, -2.3D-02, -2.0D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32     -1.159407   6 C  py               16      1.105091   2 C  px        
+    37      1.039312   8 H  s                46     -0.947768  10 C  px        
+    52      0.817018  12 H  s                 6      0.749451   1 C  s         
+    39     -0.656278   9 H  s                18     -0.626135   2 C  pz        
+    35     -0.601868   7 H  s                33      0.563683   6 C  pz        
+
+ Vector   40  Occ=0.000000D+00  E= 1.002873D+00
+              MO Center= -6.8D-01, -6.1D-01, -2.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.441012   1 C  py               22     -0.961065   4 H  s         
+    17     -0.896689   2 C  py               20      0.796400   3 H  s         
+     7     -0.739774   1 C  px                4     -0.734656   1 C  py        
+    30     -0.694822   6 C  s                45      0.678729  10 C  s         
+    38     -0.537517   9 H  s                24      0.514117   5 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.023925D+00
+              MO Center=  4.8D-01, -5.0D-01,  3.6D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.065702   7 H  s                32      0.762132   6 C  py        
+    34     -0.750777   7 H  s                16     -0.682928   2 C  px        
+    17     -0.664979   2 C  py               46      0.577030  10 C  px        
+    50      0.575547  11 H  s                 6     -0.546892   1 C  s         
+    33     -0.548462   6 C  pz               37     -0.529217   8 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.064190D+00
+              MO Center=  1.4D-01,  4.8D-01,  6.1D-02, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.498018  10 C  px               52     -1.201821  12 H  s         
+    50      1.067546  11 H  s                24      0.782803   5 H  s         
+    35     -0.765502   7 H  s                37      0.751802   8 H  s         
+    42     -0.752739  10 C  px               32     -0.637562   6 C  py        
+     8      0.515274   1 C  py               31     -0.481531   6 C  px        
+
+ Vector   43  Occ=0.000000D+00  E= 1.078177D+00
+              MO Center= -7.4D-01, -5.9D-01, -1.8D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.137242   3 H  s                24     -0.873835   5 H  s         
+    19     -0.730473   3 H  s                46      0.712882  10 C  px        
+    23      0.638626   5 H  s                52     -0.620578  12 H  s         
+    50      0.603308  11 H  s                 9      0.588886   1 C  pz        
+    39     -0.589899   9 H  s                 5     -0.547964   1 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.090665D+00
+              MO Center= -9.5D-01, -3.9D-01,  1.5D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      0.900633   4 H  s                22     -0.748889   4 H  s         
+    46     -0.716865  10 C  px               32      0.561874   6 C  py        
+    23     -0.513918   5 H  s                16     -0.462279   2 C  px        
+    24      0.424129   5 H  s                31      0.423658   6 C  px        
+    19     -0.383156   3 H  s                 8     -0.370617   1 C  py        
+
+ Vector   45  Occ=0.000000D+00  E= 1.136546D+00
+              MO Center= -7.0D-01, -7.3D-01,  3.0D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.057655   4 H  s                31      1.017653   6 C  px        
+     7      0.856363   1 C  px               17     -0.687430   2 C  py        
+    34      0.636996   7 H  s                21     -0.630453   4 H  s         
+     6     -0.607395   1 C  s                24      0.592746   5 H  s         
+     3     -0.587233   1 C  px               35     -0.575337   7 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.138930D+00
+              MO Center=  8.6D-01,  5.6D-01, -3.4D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.437979  10 C  py               17      1.314496   2 C  py        
+    50     -0.954513  11 H  s                37      0.949704   8 H  s         
+    31     -0.897809   6 C  px               52     -0.771294  12 H  s         
+    36     -0.708197   8 H  s                32      0.638876   6 C  py        
+    35      0.638414   7 H  s                43     -0.620621  10 C  py        
+
+ Vector   47  Occ=0.000000D+00  E= 1.213179D+00
+              MO Center=  4.8D-01, -2.2D-01, -1.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.224140   2 C  py               45     -1.851073  10 C  s         
+    30      1.201406   6 C  s                47      1.191457  10 C  py        
+    15      0.803979   2 C  s                 7      0.765422   1 C  px        
+     6      0.758972   1 C  s                13     -0.734136   2 C  py        
+    32     -0.723173   6 C  py               36      0.555934   8 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.454215D+00
+              MO Center= -7.4D-02,  5.0D-01, -6.4D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      2.665975  10 C  s                17     -1.298321   2 C  py        
+    41     -1.289269  10 C  s                11     -0.872658   2 C  s         
+    15      0.693598   2 C  s                52     -0.685163  12 H  s         
+     2     -0.641100   1 C  s                16     -0.599482   2 C  px        
+    50     -0.589722  11 H  s                 7     -0.540399   1 C  px        
+
+ Vector   49  Occ=0.000000D+00  E= 1.492859D+00
+              MO Center=  7.2D-03,  7.5D-01, -1.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      4.255074   2 C  px               46     -2.709383  10 C  px        
+    30     -2.357674   6 C  s                 6      1.617346   1 C  s         
+    50     -0.827618  11 H  s                12     -0.812261   2 C  px        
+    32     -0.759739   6 C  py                8      0.753633   1 C  py        
+    51      0.681335  12 H  s                49     -0.651065  11 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.769374D+00
+              MO Center=  2.4D-01, -4.2D-03, -1.5D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.585953   1 C  s                30      2.534066   6 C  s         
+    45     -2.317703  10 C  s                17      1.319427   2 C  py        
+    26     -1.315579   6 C  s                 2     -1.112391   1 C  s         
+    41      1.001567  10 C  s                47      0.826184  10 C  py        
+    37     -0.517062   8 H  s                22     -0.490122   4 H  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.835514D+00
+              MO Center=  3.9D-01,  2.1D-01,  6.9D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.049134   2 C  s                45     -3.364424  10 C  s         
+    30     -3.007794   6 C  s                11     -1.658082   2 C  s         
+    16      1.220173   2 C  px               17      1.069080   2 C  py        
+    47      1.058808  10 C  py               26      0.988011   6 C  s         
+    32     -0.874612   6 C  py               41      0.844023  10 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.043493D+00
+              MO Center= -4.5D-01, -6.1D-01,  1.5D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.712502   1 C  s                30     -2.557567   6 C  s         
+    16      2.420870   2 C  px               15     -1.942161   2 C  s         
+     2     -1.660587   1 C  s                26      1.100654   6 C  s         
+     7      0.869681   1 C  px               11      0.790080   2 C  s         
+    45      0.668118  10 C  s                32     -0.617753   6 C  py        
 
 
  center of mass
  --------------
- x =   0.03943977 y =  -0.02204891 z =   0.02110504
+ x =   0.03943656 y =  -0.02204744 z =   0.02108736
 
  moments of inertia (a.u.)
  ------------------
-         190.467677775947          -7.898162596829           9.084530188855
-          -7.898162596829         213.261735412246          16.446655380620
-           9.084530188855          16.446655380620         373.510335115143
+         190.467714040086          -7.898607143569           9.085161207586
+          -7.898607143569         213.259673623354          16.444654057324
+           9.085161207586          16.444654057324         373.508920775110
 
      Multipole analysis of the density
      ---------------------------------
@@ -12191,19 +19113,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.018102     -0.488968     -0.488968      0.959835
-     1   0 1 0     -0.252834      0.728782      0.728782     -1.710397
-     1   0 0 1      0.063940     -0.228715     -0.228715      0.521370
+     1   1 0 0     -0.018125     -0.488939     -0.488939      0.959753
+     1   0 1 0     -0.252749      0.728806      0.728806     -1.710360
+     1   0 0 1      0.063938     -0.228490     -0.228490      0.520919
 
-     2   2 0 0    -18.903617    -74.114005    -74.114005    129.324394
-     2   1 1 0      0.308777     -2.744833     -2.744833      5.798442
-     2   1 0 1      0.152293      3.158903      3.158903     -6.165514
-     2   0 2 0    -20.110879    -66.308078    -66.308078    112.505277
-     2   0 1 1     -0.376298      4.729306      4.729306     -9.834909
-     2   0 0 2    -20.578493    -17.386975    -17.386975     14.195457
+     2   2 0 0    -18.903693    -74.113554    -74.113554    129.323415
+     2   1 1 0      0.308875     -2.744933     -2.744933      5.798742
+     2   1 0 1      0.152337      3.159029      3.159029     -6.165721
+     2   0 2 0    -20.110751    -66.308000    -66.308000    112.505250
+     2   0 1 1     -0.376424      4.728784      4.728784     -9.833991
+     2   0 0 2    -20.578374    -17.386867    -17.386867     14.195359
 
 
- Parallel integral file used      21 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -12224,28 +19207,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.405587  -1.291062   0.250645   -0.004935  -0.003743  -0.005805
-   2 C       0.079056   0.119979   0.049920    0.036194  -0.050525  -0.037643
-   3 H      -2.793028  -2.314406  -1.476381    0.001294   0.006257   0.009719
-   4 H      -3.964970  -0.012906   0.596325    0.004712  -0.006012  -0.000323
-   5 H      -2.353360  -2.661610   1.775361   -0.000869   0.005645  -0.006199
-   6 C       2.362959  -1.367058   0.071853   -0.001805   0.001910   0.080749
-   7 H       2.498543  -2.740078   1.587067    0.003607   0.018405   0.013813
-   8 H       4.098159  -0.261382  -0.058896    0.001454  -0.002944  -0.003478
-   9 H       1.676897  -1.611098  -2.233839   -0.047561   0.042851  -0.047293
-  10 C       0.172499   2.620058  -0.261928   -0.001237  -0.007884  -0.014466
-  11 H      -1.435018   3.815734   0.065267    0.009802  -0.003328   0.011031
-  12 H       1.979051   3.583841  -0.396474   -0.000655  -0.000630  -0.000105
+   1 C      -2.405579  -1.291066   0.250625   -0.004932  -0.003745  -0.005812
+   2 C       0.079040   0.120002   0.049867    0.036186  -0.050503  -0.037653
+   3 H      -2.793029  -2.314417  -1.476379    0.001295   0.006259   0.009724
+   4 H      -3.964960  -0.012911   0.596322    0.004713  -0.006012  -0.000322
+   5 H      -2.353354  -2.661605   1.775368   -0.000871   0.005641  -0.006195
+   6 C       2.362939  -1.367071   0.071801   -0.001813   0.001914   0.080724
+   7 H       2.498547  -2.740051   1.587135    0.003611   0.018392   0.013831
+   8 H       4.098161  -0.261389  -0.058898    0.001459  -0.002942  -0.003475
+   9 H       1.676883  -1.611084  -2.233824   -0.047561   0.042856  -0.047285
+  10 C       0.172510   2.620060  -0.261892   -0.001236  -0.007893  -0.014459
+  11 H      -1.434999   3.815713   0.065262    0.009809  -0.003334   0.011029
+  12 H       1.979043   3.583832  -0.396468   -0.000661  -0.000633  -0.000106
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     3
- neb: final energy  -156.31133832835903     
+ neb: final energy  -156.31134043580275     
  neb: running bead                     4
 
                                  NWChem DFT Module
@@ -12255,6 +19238,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -12271,9 +19264,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -12302,7 +19295,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -12314,323 +19307,577 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:     75.1
-   Time prior to 1st pass:     75.1
+   Time after variat. SCF:     15.1
+   Time prior to 1st pass:     15.1
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 216103
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.959D+05 #integrals = 8.876D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1152461
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -155.8312245024 -2.77D+02  5.43D-02  7.50D-01    75.7
- d= 0,ls=0.0,diis     2   -156.2327295104 -4.02D-01  7.23D-03  6.91D-02    76.0
- d= 0,ls=0.0,diis     3   -156.2352400678 -2.51D-03  4.80D-03  5.78D-02    76.3
- d= 0,ls=0.0,diis     4   -156.2435197764 -8.28D-03  8.97D-04  2.42D-03    76.6
- d= 0,ls=0.0,diis     5   -156.2438204587 -3.01D-04  4.40D-04  3.63D-04    76.9
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2438652215 -4.48D-05  1.64D-04  6.11D-05    77.2
- d= 0,ls=0.0,diis     7   -156.2438736477 -8.43D-06  1.18D-04  7.51D-06    77.5
- d= 0,ls=0.0,diis     8   -156.2438721677  1.48D-06  7.44D-05  1.88D-05    77.8
- d= 0,ls=0.0,diis     9   -156.2438746436 -2.48D-06  1.25D-05  4.06D-07    78.1
- d= 0,ls=0.0,diis    10   -156.2438747012 -5.76D-08  3.29D-06  1.95D-08    78.4
+ d= 0,ls=0.0,diis     1   -155.8311839732 -2.77D+02  5.43D-02  7.50D-01    15.1
+ d= 0,ls=0.0,diis     2   -156.2327316279 -4.02D-01  7.23D-03  6.91D-02    15.2
+ d= 0,ls=0.0,diis     3   -156.2352450884 -2.51D-03  4.80D-03  5.77D-02    15.2
+ d= 0,ls=0.0,diis     4   -156.2435215463 -8.28D-03  8.97D-04  2.41D-03    15.3
+ d= 0,ls=0.0,diis     5   -156.2438221682 -3.01D-04  4.39D-04  3.61D-04    15.3
+ d= 0,ls=0.0,diis     6   -156.2438667541 -4.46D-05  1.63D-04  6.08D-05    15.3
+ d= 0,ls=0.0,diis     7   -156.2438751356 -8.38D-06  5.60D-05  7.54D-06    15.4
+ d= 0,ls=0.0,diis     8   -156.2438761901 -1.05D-06  7.12D-06  4.11D-08    15.4
+ d= 0,ls=0.0,diis     9   -156.2438761989 -8.80D-09  1.47D-06  3.36D-09    15.4
 
 
-         Total DFT energy =     -156.243874701153
-      One electron energy =     -448.773589952493
-           Coulomb energy =      195.629784520080
-    Exchange-Corr. energy =      -24.578962551971
- Nuclear repulsion energy =      121.478893283230
+         Total DFT energy =     -156.243876198886
+      One electron energy =     -448.774008573241
+           Coulomb energy =      195.629882780115
+    Exchange-Corr. energy =      -24.578963220380
+ Nuclear repulsion energy =      121.479212814621
 
- Numeric. integr. density =       32.000021580592
+ Numeric. integr. density =       32.000021584389
 
-     Total iterative time =      3.3s
+     Total iterative time =      0.3s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.007514D+01
+ Vector    1  Occ=2.000000D+00  E=-1.013911D+01
+              MO Center=  1.2D+00, -7.1D-01,  1.3D-01, r^2= 5.4D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.979557   6 C  s                10     -0.111414   2 C  s         
+    26      0.109061   6 C  s                30     -0.085640   6 C  s         
+    15      0.025807   2 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.013664D+01
+              MO Center=  7.7D-02,  1.9D-02,  3.6D-02, r^2= 5.4D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.979889   2 C  s                11      0.112233   2 C  s         
+    25      0.111688   6 C  s                15     -0.101128   2 C  s         
+    45      0.031616  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011304D+01
+              MO Center= -1.3D+00, -7.1D-01,  1.4D-01, r^2= 3.0D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.986162   1 C  s                 2      0.112778   1 C  s         
+     6     -0.096046   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.007512D+01
               MO Center=  1.1D-01,  1.3D+00, -2.2D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985501  10 C  s         
+    40      0.985501  10 C  s                41      0.107079  10 C  s         
+    45     -0.081737  10 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.330457D-01
+ Vector    5  Occ=2.000000D+00  E=-8.330406D-01
               MO Center=  2.2D-01, -1.3D-01, -1.5D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.395849   2 C  s                30      0.241516   6 C  s         
-     6      0.183372   1 C  s                10     -0.170490   2 C  s         
-    11      0.167853   2 C  s         
+    15      0.395850   2 C  s                30      0.241495   6 C  s         
+     6      0.183389   1 C  s                10     -0.170490   2 C  s         
+    11      0.167852   2 C  s                45      0.134079  10 C  s         
+    26      0.119006   6 C  s                25     -0.117211   6 C  s         
+    41      0.091537  10 C  s                 2      0.087149   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.025745D-01
+ Vector    6  Occ=2.000000D+00  E=-7.025724D-01
               MO Center= -5.8D-01, -6.0D-01,  1.1D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.548223   1 C  s                30     -0.319791   6 C  s         
-     1     -0.181312   1 C  s                 2      0.171901   1 C  s         
-    12     -0.163510   2 C  px        
+     6      0.548237   1 C  s                30     -0.319753   6 C  s         
+     1     -0.181316   1 C  s                 2      0.171904   1 C  s         
+    12     -0.163504   2 C  px               25      0.110246   6 C  s         
+    21      0.108895   4 H  s                19      0.107179   3 H  s         
+    26     -0.107685   6 C  s                23      0.103501   5 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.675324D-01
+ Vector    7  Occ=2.000000D+00  E=-6.675288D-01
               MO Center=  2.9D-01,  4.6D-01,  2.9D-03, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.417080  10 C  s                30     -0.341198   6 C  s         
-    13      0.210493   2 C  py               41      0.177057  10 C  s         
-    40     -0.171262  10 C  s         
+    45      0.417076  10 C  s                30     -0.341230   6 C  s         
+    13      0.210492   2 C  py               41      0.177055  10 C  s         
+    40     -0.171260  10 C  s                 6     -0.140409   1 C  s         
+    25      0.113638   6 C  s                26     -0.113313   6 C  s         
+    15      0.111255   2 C  s                49      0.104076  11 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.306074D-01
+ Vector    8  Occ=2.000000D+00  E=-5.306026D-01
               MO Center=  5.1D-01, -6.4D-02,  1.1D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.451315   2 C  s                30     -0.292293   6 C  s         
-    45     -0.261273  10 C  s                27     -0.196319   6 C  px        
-     6     -0.167203   1 C  s         
+    15      0.451317   2 C  s                30     -0.292303   6 C  s         
+    45     -0.261259  10 C  s                27     -0.196305   6 C  px        
+     6     -0.167202   1 C  s                43     -0.136038  10 C  py        
+     3      0.132258   1 C  px               34     -0.131110   7 H  s         
+    36     -0.124149   8 H  s                10     -0.110144   2 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.745648D-01
+ Vector    9  Occ=2.000000D+00  E=-4.745600D-01
               MO Center=  2.2D-01, -3.9D-01,  4.8D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29     -0.182903   6 C  pz               28      0.172694   6 C  py        
-    12      0.163535   2 C  px               34     -0.158154   7 H  s         
-     3     -0.153692   1 C  px        
+    29     -0.182899   6 C  pz               28      0.172662   6 C  py        
+    12      0.163544   2 C  px               34     -0.158143   7 H  s         
+     3     -0.153685   1 C  px               33     -0.139628   6 C  pz        
+    42      0.137201  10 C  px                6      0.133631   1 C  s         
+    16      0.133839   2 C  px               15     -0.128920   2 C  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.503143D-01
+ Vector   10  Occ=2.000000D+00  E=-4.503115D-01
               MO Center=  8.2D-02,  2.9D-01,  2.7D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.227138  10 C  py               13     -0.204812   2 C  py        
-    27     -0.201537   6 C  px               45      0.200893  10 C  s         
-     4     -0.190275   1 C  py               17     -0.154579   2 C  py        
+    43      0.227143  10 C  py               13     -0.204825   2 C  py        
+    27     -0.201531   6 C  px               45      0.200889  10 C  s         
+     4     -0.190259   1 C  py               17     -0.154591   2 C  py        
+    51      0.138868  12 H  s                 8     -0.134030   1 C  py        
+    36     -0.130976   8 H  s                31     -0.129887   6 C  px        
 
- Vector   11  Occ=2.000000D+00  E=-4.302291D-01
+ Vector   11  Occ=2.000000D+00  E=-4.302292D-01
               MO Center= -5.6D-01, -3.8D-01,  4.1D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.285715   1 C  pz                9      0.213990   1 C  pz        
-    23      0.162148   5 H  s         
+     5      0.285717   1 C  pz                9      0.213994   1 C  pz        
+    23      0.162159   5 H  s                19     -0.141921   3 H  s         
+    24      0.136661   5 H  s                14      0.133513   2 C  pz        
+    12      0.132481   2 C  px               42      0.129856  10 C  px        
+    20     -0.128786   3 H  s                28      0.124684   6 C  py        
 
- Vector   12  Occ=2.000000D+00  E=-3.874798D-01
-              MO Center= -2.9D-01,  3.8D-04, -8.1D-02, r^2= 3.4D+00
+ Vector   12  Occ=2.000000D+00  E=-3.874802D-01
+              MO Center= -2.9D-01,  2.6D-04, -8.1D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.204598  10 C  py               13     -0.180235   2 C  py        
-    29     -0.176161   6 C  pz                5      0.171650   1 C  pz        
-     4      0.163476   1 C  py               33     -0.160664   6 C  pz        
-    19     -0.158029   3 H  s                50      0.152130  11 H  s         
-    49      0.150659  11 H  s         
+    43      0.204591  10 C  py               13     -0.180226   2 C  py        
+    29     -0.176162   6 C  pz                5      0.171656   1 C  pz        
+     4      0.163494   1 C  py               33     -0.160666   6 C  pz        
+    19     -0.158035   3 H  s                50      0.152114  11 H  s         
+    49      0.150643  11 H  s                20     -0.145085   3 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.744026D-01
+ Vector   13  Occ=2.000000D+00  E=-3.743970D-01
               MO Center= -3.8D-01, -3.8D-01,  2.2D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.227553   1 C  px               27      0.214130   6 C  px        
-    21     -0.202097   4 H  s                 4     -0.195306   1 C  py        
-    22     -0.189983   4 H  s                 7      0.182518   1 C  px        
-     8     -0.160267   1 C  py               36      0.155301   8 H  s         
-    37      0.154376   8 H  s         
+     3      0.227512   1 C  px               27      0.214119   6 C  px        
+    21     -0.202073   4 H  s                 4     -0.195305   1 C  py        
+    22     -0.189960   4 H  s                 7      0.182488   1 C  px        
+     8     -0.160267   1 C  py               36      0.155303   8 H  s         
+    37      0.154376   8 H  s                23      0.146785   5 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.458038D-01
-              MO Center=  5.1D-02,  3.4D-01, -1.2D-02, r^2= 3.2D+00
+ Vector   14  Occ=2.000000D+00  E=-3.458040D-01
+              MO Center=  5.1D-02,  3.3D-01, -1.2D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.220398  10 C  px               52      0.208959  12 H  s         
-     3      0.198028   1 C  px               12     -0.184629   2 C  px        
-    51      0.184061  12 H  s                 4      0.178316   1 C  py        
-    46      0.176349  10 C  px               13     -0.161492   2 C  py        
-     7      0.151296   1 C  px        
+    42      0.220387  10 C  px               52      0.208949  12 H  s         
+     3      0.198057   1 C  px               12     -0.184655   2 C  px        
+    51      0.184054  12 H  s                 4      0.178300   1 C  py        
+    46      0.176344  10 C  px               13     -0.161479   2 C  py        
+     7      0.151319   1 C  px                8      0.140106   1 C  py        
 
- Vector   15  Occ=2.000000D+00  E=-3.366806D-01
+ Vector   15  Occ=2.000000D+00  E=-3.366725D-01
               MO Center=  3.0D-01, -1.5D-01, -1.0D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.255450   6 C  py               39     -0.210396   9 H  s         
-    32      0.196335   6 C  py               14      0.185631   2 C  pz        
-    18      0.161568   2 C  pz                5     -0.153337   1 C  pz        
+    28      0.255466   6 C  py               39     -0.210400   9 H  s         
+    32      0.196354   6 C  py               14      0.185643   2 C  pz        
+    18      0.161579   2 C  pz                5     -0.153318   1 C  pz        
+    12      0.142902   2 C  px               35     -0.141252   7 H  s         
+     9     -0.127474   1 C  pz               38     -0.124178   9 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-1.865127D-01
+ Vector   16  Occ=2.000000D+00  E=-1.865103D-01
               MO Center=  3.6D-01,  4.6D-01, -2.6D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.412308  10 C  pz               44      0.348232  10 C  pz        
-    18      0.268640   2 C  pz               39      0.257351   9 H  s         
-    33     -0.246200   6 C  pz               14      0.203122   2 C  pz        
-    29     -0.178935   6 C  pz               32     -0.160679   6 C  py        
+    48      0.412303  10 C  pz               44      0.348226  10 C  pz        
+    18      0.268642   2 C  pz               39      0.257367   9 H  s         
+    33     -0.246193   6 C  pz               14      0.203123   2 C  pz        
+    29     -0.178931   6 C  pz               32     -0.160685   6 C  py        
+    28     -0.148120   6 C  py               15     -0.122253   2 C  s         
 
- Vector   17  Occ=0.000000D+00  E=-6.915639D-04
+ Vector   17  Occ=0.000000D+00  E=-6.832091D-04
               MO Center=  8.9D-01, -7.0D-01, -7.3D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.999703   9 H  s                30     -0.595838   6 C  s         
-    33      0.506237   6 C  pz               32      0.289396   6 C  py        
-    29      0.276930   6 C  pz               35      0.236693   7 H  s         
-    38      0.233595   9 H  s                20      0.184888   3 H  s         
-     6     -0.182687   1 C  s                28      0.152104   6 C  py        
+    39      0.999685   9 H  s                30     -0.595921   6 C  s         
+    33      0.506237   6 C  pz               32      0.289425   6 C  py        
+    29      0.276921   6 C  pz               35      0.236753   7 H  s         
+    38      0.233586   9 H  s                20      0.184872   3 H  s         
+     6     -0.182693   1 C  s                28      0.152116   6 C  py        
 
- Vector   18  Occ=0.000000D+00  E= 4.149903D-02
+ Vector   18  Occ=0.000000D+00  E= 4.150582D-02
               MO Center=  4.5D-02,  3.7D-01, -1.9D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.706438   2 C  pz               48     -0.576521  10 C  pz        
-    20      0.394880   3 H  s                14      0.384422   2 C  pz        
-    39      0.315489   9 H  s                30      0.285262   6 C  s         
-    44     -0.286597  10 C  pz               45      0.256347  10 C  s         
-    35     -0.248223   7 H  s                15     -0.168167   2 C  s         
+    18      0.706452   2 C  pz               48     -0.576537  10 C  pz        
+    20      0.394919   3 H  s                14      0.384422   2 C  pz        
+    39      0.315622   9 H  s                30      0.285214   6 C  s         
+    44     -0.286594  10 C  pz               45      0.256305  10 C  s         
+    35     -0.248211   7 H  s                15     -0.168228   2 C  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.333786D-01
+ Vector   19  Occ=0.000000D+00  E= 1.333819D-01
               MO Center=  8.5D-02, -7.6D-02,  1.8D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.395787   1 C  s                37     -0.986861   8 H  s         
-    22     -0.859326   4 H  s                30      0.797628   6 C  s         
-    24     -0.683171   5 H  s                52     -0.639245  12 H  s         
-    31      0.567642   6 C  px               45      0.525838  10 C  s         
-    47      0.489541  10 C  py               20     -0.484588   3 H  s         
+     6      1.395876   1 C  s                37     -0.986803   8 H  s         
+    22     -0.859393   4 H  s                30      0.797535   6 C  s         
+    24     -0.683207   5 H  s                52     -0.639233  12 H  s         
+    31      0.567618   6 C  px               45      0.525840  10 C  s         
+    47      0.489533  10 C  py               20     -0.484629   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.637904D-01
+ Vector   20  Occ=0.000000D+00  E= 1.637920D-01
               MO Center=  4.8D-01, -8.0D-01,  4.5D-01, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.192034   7 H  s                24      0.890359   5 H  s         
-    37     -0.854674   8 H  s                 8      0.720412   1 C  py        
-    32      0.686201   6 C  py               33     -0.687507   6 C  pz        
-    20      0.348536   3 H  s                52     -0.341969  12 H  s         
-    50      0.294060  11 H  s                39     -0.282225   9 H  s         
+    35      1.191984   7 H  s                24      0.890535   5 H  s         
+    37     -0.854594   8 H  s                 8      0.720508   1 C  py        
+    32      0.686171   6 C  py               33     -0.687529   6 C  pz        
+    20      0.348502   3 H  s                52     -0.341888  12 H  s         
+    50      0.293859  11 H  s                39     -0.282269   9 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.735590D-01
+ Vector   21  Occ=0.000000D+00  E= 1.735596D-01
               MO Center= -8.7D-01,  2.5D-01,  2.6D-01, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.094840   4 H  s                24     -0.897423   5 H  s         
-    50      0.901033  11 H  s                 7      0.819882   1 C  px        
-    46      0.679597  10 C  px               52     -0.681250  12 H  s         
-     8     -0.542330   1 C  py               31      0.308516   6 C  px        
-     9      0.270477   1 C  pz               37     -0.271123   8 H  s         
+    22      1.094764   4 H  s                24     -0.897294   5 H  s         
+    50      0.901073  11 H  s                 7      0.819943   1 C  px        
+    46      0.679632  10 C  px               52     -0.681312  12 H  s         
+     8     -0.542200   1 C  py               31      0.308559   6 C  px        
+     9      0.270412   1 C  pz               37     -0.271293   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.834717D-01
-              MO Center= -7.2D-03, -9.0D-01,  2.1D-01, r^2= 5.7D+00
+ Vector   22  Occ=0.000000D+00  E= 1.834713D-01
+              MO Center= -7.1D-03, -9.0D-01,  2.1D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.771932   1 C  s                30     -1.310811   6 C  s         
-    35      1.116692   7 H  s                20     -0.987559   3 H  s         
-    37      0.723244   8 H  s                24     -0.717979   5 H  s         
-    22     -0.596814   4 H  s                33     -0.506518   6 C  pz        
-    31     -0.335652   6 C  px               16      0.314841   2 C  px        
+     6      1.771839   1 C  s                30     -1.310819   6 C  s         
+    35      1.116714   7 H  s                20     -0.987511   3 H  s         
+    37      0.723294   8 H  s                24     -0.717930   5 H  s         
+    22     -0.596809   4 H  s                33     -0.506572   6 C  pz        
+    31     -0.335696   6 C  px               16      0.314830   2 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.058296D-01
+ Vector   23  Occ=0.000000D+00  E= 2.058331D-01
               MO Center=  4.0D-01,  7.6D-01, -7.7D-02, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.625998  10 C  s                30     -1.313422   6 C  s         
-    52     -1.108162  12 H  s                50     -0.978725  11 H  s         
-    37      0.720402   8 H  s                20      0.712204   3 H  s         
-     6     -0.637264   1 C  s                15      0.633795   2 C  s         
-    35      0.578308   7 H  s                17     -0.544500   2 C  py        
+    45      1.625757  10 C  s                30     -1.313446   6 C  s         
+    52     -1.108002  12 H  s                50     -0.978635  11 H  s         
+    37      0.720421   8 H  s                20      0.712571   3 H  s         
+     6     -0.637270   1 C  s                15      0.633992   2 C  s         
+    35      0.578294   7 H  s                17     -0.544490   2 C  py        
 
- Vector   24  Occ=0.000000D+00  E= 2.117710D-01
+ Vector   24  Occ=0.000000D+00  E= 2.117735D-01
               MO Center= -1.0D+00, -4.1D-01, -1.6D-01, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.387824   3 H  s                 9      1.209691   1 C  pz        
-    45     -1.072354  10 C  s                24     -0.842828   5 H  s         
-    22     -0.813757   4 H  s                52      0.603105  12 H  s         
-    15      0.586952   2 C  s                50      0.503792  11 H  s         
-    18     -0.398096   2 C  pz                5      0.313482   1 C  pz        
+    20      1.387688   3 H  s                 9      1.209587   1 C  pz        
+    45     -1.072799  10 C  s                24     -0.842782   5 H  s         
+    22     -0.813706   4 H  s                52      0.603425  12 H  s         
+    15      0.586782   2 C  s                50      0.504041  11 H  s         
+    18     -0.398084   2 C  pz                5      0.313456   1 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.463436D-01
+ Vector   25  Occ=0.000000D+00  E= 2.463452D-01
               MO Center=  3.9D-02,  2.7D-01,  2.2D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.930572  11 H  s                35     -0.909275   7 H  s         
-    37      0.899239   8 H  s                22     -0.894399   4 H  s         
-     8      0.871392   1 C  py               52     -0.844382  12 H  s         
-    32     -0.755976   6 C  py               46      0.748187  10 C  px        
-    24      0.665266   5 H  s                 6      0.609886   1 C  s         
+    50      0.930607  11 H  s                35     -0.909178   7 H  s         
+    37      0.899258   8 H  s                22     -0.894418   4 H  s         
+     8      0.871394   1 C  py               52     -0.844395  12 H  s         
+    32     -0.755954   6 C  py               46      0.748193  10 C  px        
+    24      0.665186   5 H  s                 6      0.609980   1 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.654171D-01
+ Vector   26  Occ=0.000000D+00  E= 2.654230D-01
               MO Center= -4.0D-01, -1.4D-01,  1.6D-01, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.875583   2 C  s                 7     -1.159863   1 C  px        
-     6     -1.148980   1 C  s                31      0.920684   6 C  px        
-    30     -0.896881   6 C  s                45     -0.788263  10 C  s         
-    50      0.787853  11 H  s                17     -0.600879   2 C  py        
-    46      0.579413  10 C  px                8     -0.449528   1 C  py        
+    15      2.875583   2 C  s                 7     -1.159861   1 C  px        
+     6     -1.148970   1 C  s                31      0.920685   6 C  px        
+    30     -0.896897   6 C  s                45     -0.788280  10 C  s         
+    50      0.787932  11 H  s                17     -0.600906   2 C  py        
+    46      0.579461  10 C  px                8     -0.449556   1 C  py        
 
- Vector   27  Occ=0.000000D+00  E= 3.667639D-01
+ Vector   27  Occ=0.000000D+00  E= 3.667697D-01
               MO Center=  5.2D-01, -3.5D-02,  3.2D-02, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.636451   2 C  px               30     -1.908942   6 C  s         
-    15      1.653112   2 C  s                32     -1.356470   6 C  py        
-    31      1.321986   6 C  px               46     -1.315802  10 C  px        
-     6      1.018244   1 C  s                50     -0.946115  11 H  s         
-    52      0.945561  12 H  s                 7      0.888594   1 C  px        
+    16      2.636458   2 C  px               30     -1.908916   6 C  s         
+    15      1.653044   2 C  s                32     -1.356421   6 C  py        
+    31      1.321977   6 C  px               46     -1.315859  10 C  px        
+     6      1.018260   1 C  s                50     -0.946170  11 H  s         
+    52      0.945625  12 H  s                 7      0.888592   1 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 4.356087D-01
+ Vector   28  Occ=0.000000D+00  E= 4.356183D-01
               MO Center=  1.9D-01,  9.0D-01, -1.4D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.086855   2 C  py               45     -2.671374  10 C  s         
-    47      2.654465  10 C  py               15      1.722898   2 C  s         
-    31     -1.330086   6 C  px               30      0.875700   6 C  s         
-    37      0.805961   8 H  s                 7      0.707977   1 C  px        
-    18     -0.599782   2 C  pz               22      0.598551   4 H  s         
+    17      3.086947   2 C  py               45     -2.671514  10 C  s         
+    47      2.654596  10 C  py               15      1.723104   2 C  s         
+    31     -1.330041   6 C  px               30      0.875637   6 C  s         
+    37      0.805939   8 H  s                 7      0.708012   1 C  px        
+    18     -0.599725   2 C  pz               22      0.598541   4 H  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.437017D-01
+ Vector   29  Occ=0.000000D+00  E= 6.437070D-01
               MO Center= -1.9D-01, -6.0D-01,  1.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31     -0.565355   6 C  px                7      0.530944   1 C  px        
-    27      0.498674   6 C  px                8     -0.472728   1 C  py        
-     3     -0.423143   1 C  px               21      0.396317   4 H  s         
-     4      0.322014   1 C  py               43     -0.304761  10 C  py        
-    23     -0.286824   5 H  s                36      0.275239   8 H  s         
+    31     -0.565304   6 C  px                7      0.530860   1 C  px        
+    27      0.498669   6 C  px                8     -0.472785   1 C  py        
+     3     -0.423119   1 C  px               21      0.396318   4 H  s         
+     4      0.322041   1 C  py               43     -0.304762  10 C  py        
+    23     -0.286841   5 H  s                36      0.275238   8 H  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.775472D-01
+              MO Center= -3.6D-01, -2.0D-01, -7.7D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.642082   1 C  px               32     -0.625827   6 C  py        
+     9     -0.538759   1 C  pz               46     -0.495023  10 C  px        
+    17      0.484110   2 C  py                3     -0.459287   1 C  px        
+    28      0.432420   6 C  py                8      0.412416   1 C  py        
+    39      0.369112   9 H  s                 4     -0.351144   1 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.170001D-01
+              MO Center= -4.8D-01, -2.6D-01,  2.2D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.751391   1 C  px                9      0.606613   1 C  pz        
+     8      0.555295   1 C  py                3     -0.446818   1 C  px        
+    17      0.429430   2 C  py               15     -0.425895   2 C  s         
+    14     -0.380543   2 C  pz               44     -0.372111  10 C  pz        
+    19      0.369888   3 H  s                 4     -0.364453   1 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.403363D-01
+              MO Center=  3.2D-01, -2.7D-01,  3.5D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.685036   1 C  pz               31      0.654385   6 C  px        
+    28      0.485920   6 C  py               32     -0.484611   6 C  py        
+    17     -0.439088   2 C  py               27     -0.421570   6 C  px        
+    15      0.396757   2 C  s                 5     -0.372586   1 C  pz        
+    43     -0.344394  10 C  py               14     -0.323382   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.715742D-01
+              MO Center=  7.0D-01, -3.2D-01, -2.9D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.100575   9 H  s                33      0.699615   6 C  pz        
+    38     -0.630479   9 H  s                18      0.595755   2 C  pz        
+     8     -0.573728   1 C  py               46      0.481123  10 C  px        
+    29     -0.452707   6 C  pz               17      0.437036   2 C  py        
+    14     -0.420997   2 C  pz                9     -0.400114   1 C  pz        
+
+ Vector   34  Occ=0.000000D+00  E= 7.914218D-01
+              MO Center=  6.9D-01,  9.8D-02, -1.1D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.971120   2 C  py               33     -0.972668   6 C  pz        
+    48     -0.713373  10 C  pz               29      0.622701   6 C  pz        
+    18      0.569700   2 C  pz               45     -0.529204  10 C  s         
+    44      0.497894  10 C  pz               31     -0.469527   6 C  px        
+    15     -0.393014   2 C  s                43      0.366666  10 C  py        
+
+ Vector   35  Occ=0.000000D+00  E= 8.030517D-01
+              MO Center=  1.0D-01,  5.2D-01, -6.2D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.941448   2 C  py               44     -0.778533  10 C  pz        
+    48      0.651311  10 C  pz               45     -0.611653  10 C  s         
+     9     -0.546069   1 C  pz                8     -0.503992   1 C  py        
+    33     -0.350761   6 C  pz               32     -0.330610   6 C  py        
+    43      0.330666  10 C  py               30      0.311858   6 C  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.602838D-01
+              MO Center=  4.5D-02,  1.9D-01,  1.2D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.225430   2 C  px               31      0.827036   6 C  px        
+    12     -0.645307   2 C  px               17     -0.605276   2 C  py        
+     7      0.553265   1 C  px               49      0.495349  11 H  s         
+     8      0.434438   1 C  py               47     -0.428114  10 C  py        
+    30     -0.403124   6 C  s                39     -0.361715   9 H  s         
+
+ Vector   37  Occ=0.000000D+00  E= 8.699711D-01
+              MO Center=  4.7D-02,  7.5D-01, -2.9D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.845887  10 C  py               16      0.841581   2 C  px        
+     7      0.587133   1 C  px               51     -0.587116  12 H  s         
+    13     -0.509564   2 C  py               17      0.511213   2 C  py        
+    43     -0.492222  10 C  py                8      0.441257   1 C  py        
+    12     -0.431693   2 C  px               49     -0.386406  11 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.076971D-01
+              MO Center= -1.9D-01, -4.0D-01, -4.3D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.155780   2 C  py                9      1.118571   1 C  pz        
+    18     -1.110893   2 C  pz               16     -0.924999   2 C  px        
+     8     -0.823850   1 C  py               45     -0.826486  10 C  s         
+    30      0.769813   6 C  s                24     -0.672275   5 H  s         
+    33      0.670874   6 C  pz                7      0.604034   1 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 9.731107D-01
+              MO Center=  4.7D-01, -8.4D-02, -1.7D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.056960   2 C  py               37      0.870956   8 H  s         
+    45     -0.837023  10 C  s                32     -0.817993   6 C  py        
+    18     -0.706941   2 C  pz               46     -0.698629  10 C  px        
+     6      0.676415   1 C  s                39     -0.637416   9 H  s         
+    33      0.606885   6 C  pz                8     -0.579045   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 1.000946D+00
+              MO Center= -2.1D-01, -4.3D-01,  7.7D-03, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.343513   1 C  py               16      1.045019   2 C  px        
+    32     -1.004248   6 C  py               22     -0.913496   4 H  s         
+    30     -0.819165   6 C  s                37      0.739290   8 H  s         
+    20      0.707559   3 H  s                35     -0.675876   7 H  s         
+     7     -0.616486   1 C  px                4     -0.597331   1 C  py        
+
+ Vector   41  Occ=0.000000D+00  E= 1.038802D+00
+              MO Center=  9.1D-02, -2.8D-01,  1.5D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.016341  10 C  px               35      0.906998   7 H  s         
+    16     -0.790648   2 C  px               50      0.705037  11 H  s         
+    32      0.680042   6 C  py               17     -0.671071   2 C  py        
+    20      0.646765   3 H  s                 6     -0.611350   1 C  s         
+    34     -0.585819   7 H  s                18     -0.580004   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.065532D+00
+              MO Center= -3.5D-01, -8.9D-02,  3.9D-02, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.274630  10 C  px               24      1.010325   5 H  s         
+    52     -0.975383  12 H  s                50      0.901455  11 H  s         
+    20     -0.776524   3 H  s                35     -0.683669   7 H  s         
+     9     -0.626758   1 C  pz               42     -0.625881  10 C  px        
+    37      0.622304   8 H  s                32     -0.565378   6 C  py        
+
+ Vector   43  Occ=0.000000D+00  E= 1.085386D+00
+              MO Center= -2.9D-01, -3.9D-02,  2.9D-03, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.024556  10 C  px               52     -1.001125  12 H  s         
+    20      0.766395   3 H  s                24     -0.730601   5 H  s         
+    23      0.710899   5 H  s                50      0.709507  11 H  s         
+    37      0.600300   8 H  s                42     -0.577573  10 C  px        
+    19     -0.465252   3 H  s                31     -0.464274   6 C  px        
+
+ Vector   44  Occ=0.000000D+00  E= 1.094647D+00
+              MO Center= -1.0D+00, -2.7D-01,  8.0D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      0.927636   4 H  s                22     -0.840837   4 H  s         
+    46     -0.610639  10 C  px               20      0.501021   3 H  s         
+    32      0.472049   6 C  py               23     -0.427212   5 H  s         
+    19     -0.421938   3 H  s                30      0.342991   6 C  s         
+    49     -0.336037  11 H  s                36     -0.330995   8 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.139363D+00
+              MO Center=  1.0D+00,  1.2D-01,  1.1D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.296165   2 C  py               47      1.255855  10 C  py        
+    31     -1.183258   6 C  px               16     -1.024969   2 C  px        
+    37      0.976062   8 H  s                35      0.907977   7 H  s         
+    50     -0.786341  11 H  s                32      0.756673   6 C  py        
+    36     -0.647635   8 H  s                52     -0.646604  12 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.143856D+00
+              MO Center= -7.7D-01, -4.0D-01,  2.0D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.027110   4 H  s                 7      0.924913   1 C  px        
+    31      0.650893   6 C  px               24      0.633846   5 H  s         
+    47      0.634287  10 C  py               21     -0.607717   4 H  s         
+    50     -0.584903  11 H  s                 3     -0.541163   1 C  px        
+    34      0.508472   7 H  s                 6     -0.479905   1 C  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.221922D+00
+              MO Center=  5.3D-01, -1.6D-01, -3.1D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.413936   2 C  py               45     -1.979725  10 C  s         
+    47      1.198637  10 C  py               32     -1.038291   6 C  py        
+    30      1.029939   6 C  s                 6      0.958996   1 C  s         
+    15      0.903226   2 C  s                31     -0.830454   6 C  px        
+    13     -0.737477   2 C  py               16      0.629366   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.471835D+00
+              MO Center= -1.1D-01,  3.2D-01, -1.6D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.705598   2 C  px               45     -1.935237  10 C  s         
+    30     -1.885616   6 C  s                46     -1.494078  10 C  px        
+    17      0.921305   2 C  py               41      0.881617  10 C  s         
+    52      0.771777  12 H  s                11      0.702324   2 C  s         
+     2      0.671555   1 C  s                 7      0.653469   1 C  px        
+
+ Vector   49  Occ=0.000000D+00  E= 1.508974D+00
+              MO Center=  9.9D-04,  8.2D-01, -1.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      3.187523   2 C  px               45      2.313878  10 C  s         
+    46     -1.980698  10 C  px                6      1.791821   1 C  s         
+    30     -1.725346   6 C  s                17     -1.159126   2 C  py        
+    41     -1.084652  10 C  s                50     -0.986506  11 H  s         
+    31      0.602019   6 C  px               12     -0.587209   2 C  px        
+
+ Vector   50  Occ=0.000000D+00  E= 1.707364D+00
+              MO Center=  9.1D-01, -2.9D-01,  1.7D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.872171   6 C  s                15     -2.046586   2 C  s         
+    26     -1.726388   6 C  s                 6      1.280510   1 C  s         
+    45     -1.080986  10 C  s                17      0.935942   2 C  py        
+    32      0.769751   6 C  py               37     -0.657816   8 H  s         
+    41      0.640623  10 C  s                16     -0.605917   2 C  px        
+
+ Vector   51  Occ=0.000000D+00  E= 1.852782D+00
+              MO Center= -1.5D-01,  1.5D-01, -4.4D-02, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      3.417280   2 C  s                45     -3.414593  10 C  s         
+     6      2.956444   1 C  s                30     -2.219273   6 C  s         
+    16      2.165240   2 C  px               17      1.352346   2 C  py        
+     2     -1.207882   1 C  s                11     -1.196875   2 C  s         
+    47      1.151724  10 C  py               41      1.036308  10 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.051168D+00
+              MO Center= -4.7D-01, -3.9D-01, -5.4D-02, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.230465   1 C  s                15     -3.850719   2 C  s         
+    45      1.514400  10 C  s                 2     -1.502023   1 C  s         
+    11      1.411429   2 C  s                16      1.245374   2 C  px        
+     7      0.796357   1 C  px               30     -0.647223   6 C  s         
+    26      0.607652   6 C  s                47     -0.591045  10 C  py        
 
 
  center of mass
  --------------
- x =   0.05915470 y =  -0.05632508 z =   0.03078457
+ x =   0.05915200 y =  -0.05632444 z =   0.03076941
 
  moments of inertia (a.u.)
  ------------------
-         188.311780016062         -11.404749917701           3.930131691389
-         -11.404749917701         214.146935613357          26.165523445375
-           3.930131691389          26.165523445375         366.053305929145
+         188.311244406389         -11.405220898739           3.930711581141
+         -11.405220898739         214.144926557261          26.163775384449
+           3.930711581141          26.163775384449         366.051889762565
 
      Multipole analysis of the density
      ---------------------------------
@@ -12639,19 +19886,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.009109     -0.735848     -0.735848      1.462588
-     1   0 1 0     -0.377062      1.103708      1.103708     -2.584478
-     1   0 0 1      0.093422     -0.337393     -0.337393      0.768209
+     1   1 0 0     -0.009099     -0.735809     -0.735809      1.462519
+     1   0 1 0     -0.377005      1.103728      1.103728     -2.584462
+     1   0 0 1      0.093473     -0.337174     -0.337174      0.767822
 
-     2   2 0 0    -18.899580    -73.273099    -73.273099    127.646618
-     2   1 1 0      0.352630     -3.957715     -3.957715      8.268060
-     2   1 0 1      0.220187      1.629914      1.629914     -3.039641
-     2   0 2 0    -20.637752    -64.877465    -64.877465    109.117178
-     2   0 1 1     -0.394580      7.709726      7.709726    -15.814032
-     2   0 0 2    -20.530482    -18.423415    -18.423415     16.316348
+     2   2 0 0    -18.899801    -73.272774    -73.272774    127.645747
+     2   1 1 0      0.352652     -3.957859     -3.957859      8.268370
+     2   1 0 1      0.220302      1.630080      1.630080     -3.039857
+     2   0 2 0    -20.637912    -64.877435    -64.877435    109.116958
+     2   0 1 1     -0.394716      7.709234      7.709234    -15.813184
+     2   0 0 2    -20.530615    -18.423361    -18.423361     16.316108
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -12672,28 +19980,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.380347  -1.336445   0.264398   -0.004336  -0.004172  -0.007988
-   2 C       0.116696   0.053579   0.065242    0.053217  -0.066247  -0.028724
-   3 H      -2.814907  -2.276655  -1.487366    0.002264   0.007545   0.012247
-   4 H      -3.913830  -0.059700   0.689430    0.005504  -0.007855  -0.001091
-   5 H      -2.321291  -2.761837   1.727425   -0.001160   0.007573  -0.007836
-   6 C       2.370011  -1.358855   0.243570   -0.025103   0.008643   0.075674
-   7 H       2.475453  -2.786424   1.693264    0.003590   0.022775   0.013411
-   8 H       4.116311  -0.276851   0.111055    0.002400  -0.002361  -0.002836
-   9 H       1.403543  -1.126731  -2.378063   -0.049500   0.052048  -0.045831
-  10 C       0.203116   2.548822  -0.413353    0.001438  -0.014129  -0.020774
-  11 H      -1.362301   3.770067  -0.013930    0.012618  -0.002919   0.013418
-  12 H       2.022747   3.491041  -0.532753   -0.000932  -0.000902   0.000331
+   1 C      -2.380340  -1.336448   0.264381   -0.004334  -0.004175  -0.007994
+   2 C       0.116679   0.053595   0.065195    0.053206  -0.066236  -0.028737
+   3 H      -2.814906  -2.276662  -1.487366    0.002266   0.007548   0.012251
+   4 H      -3.913820  -0.059703   0.689427    0.005505  -0.007854  -0.001091
+   5 H      -2.321284  -2.761831   1.727430   -0.001161   0.007571  -0.007833
+   6 C       2.369997  -1.358864   0.243526   -0.025106   0.008647   0.075659
+   7 H       2.475452  -2.786393   1.693320    0.003593   0.022767   0.013425
+   8 H       4.116307  -0.276854   0.111053    0.002404  -0.002360  -0.002834
+   9 H       1.403530  -1.126720  -2.378051   -0.049503   0.052054  -0.045825
+  10 C       0.203128   2.548823  -0.413321    0.001442  -0.014131  -0.020769
+  11 H      -1.362281   3.770043  -0.013928    0.012625  -0.002927   0.013417
+  12 H       2.022739   3.491028  -0.532747   -0.000939  -0.000905   0.000331
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     4
- neb: final energy  -156.24387470115337     
+ neb: final energy  -156.24387619888614     
  neb: running bead                     5
 
                                  NWChem DFT Module
@@ -12703,6 +20011,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -12719,9 +20037,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -12750,7 +20068,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -12762,322 +20080,579 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:     79.0
-   Time prior to 1st pass:     79.0
+   Time after variat. SCF:     15.7
+   Time prior to 1st pass:     15.7
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 216103
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.963D+05 #integrals = 8.917D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1152461
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -155.8138265647 -2.77D+02  3.99D-02  1.08D+00    79.6
- d= 0,ls=0.0,diis     2   -156.1448062498 -3.31D-01  2.78D-02  1.13D-01    79.9
- d= 0,ls=0.0,diis     3   -156.0568973486  8.79D-02  1.46D-02  7.92D-01    80.2
- d= 0,ls=0.0,diis     4   -156.1812242751 -1.24D-01  3.77D-03  1.63D-02    80.5
- d= 0,ls=0.0,diis     5   -156.1827759428 -1.55D-03  1.98D-03  1.22D-02    80.8
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.1848344707 -2.06D-03  1.14D-03  7.72D-04    81.0
- d= 0,ls=0.0,diis     7   -156.1849955966 -1.61D-04  5.85D-04  7.92D-05    81.3
- d= 0,ls=0.0,diis     8   -156.1849205616  7.50D-05  4.67D-04  5.59D-04    81.6
- d= 0,ls=0.0,diis     9   -156.1850071579 -8.66D-05  5.33D-05  1.27D-05    81.9
- d= 0,ls=0.0,diis    10   -156.1850087852 -1.63D-06  2.04D-05  1.08D-07    82.2
- d= 0,ls=0.0,diis    11   -156.1850088009 -1.57D-08  9.13D-06  1.65D-07    82.5
+ d= 0,ls=0.0,diis     1   -155.8138093847 -2.77D+02  3.99D-02  1.08D+00    15.8
+ d= 0,ls=0.0,diis     2   -156.1448151590 -3.31D-01  2.78D-02  1.13D-01    15.8
+ d= 0,ls=0.0,diis     3   -156.0569539422  8.79D-02  1.46D-02  7.91D-01    15.8
+ d= 0,ls=0.0,diis     4   -156.1812262524 -1.24D-01  3.77D-03  1.63D-02    15.9
+ d= 0,ls=0.0,diis     5   -156.1827764984 -1.55D-03  1.98D-03  1.22D-02    15.9
+ d= 0,ls=0.0,diis     6   -156.1848352787 -2.06D-03  1.14D-03  7.71D-04    15.9
+ d= 0,ls=0.0,diis     7   -156.1849962242 -1.61D-04  1.64D-04  7.92D-05    16.0
+ d= 0,ls=0.0,diis     8   -156.1850075559 -1.13D-05  7.19D-05  1.19D-05    16.0
+ d= 0,ls=0.0,diis     9   -156.1850094450 -1.89D-06  6.40D-06  5.54D-08    16.1
+ d= 0,ls=0.0,diis    10   -156.1850094546 -9.53D-09  2.15D-06  6.33D-09    16.1
 
 
-         Total DFT energy =     -156.185008800871
-      One electron energy =     -449.087871177670
-           Coulomb energy =      195.788001594382
-    Exchange-Corr. energy =      -24.570214481128
- Nuclear repulsion energy =      121.685075263545
+         Total DFT energy =     -156.185009454562
+      One electron energy =     -449.088517593178
+           Coulomb energy =      195.788376179365
+    Exchange-Corr. energy =      -24.570240701155
+ Nuclear repulsion energy =      121.685372660406
 
- Numeric. integr. density =       31.999991865569
+ Numeric. integr. density =       31.999991860683
 
-     Total iterative time =      3.5s
+     Total iterative time =      0.4s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
+ Vector    1  Occ=2.000000D+00  E=-1.015781D+01
+              MO Center=  8.2D-02, -7.7D-03,  4.1D-02, r^2= 2.9D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.986513   2 C  s                11      0.114733   2 C  s         
+    15     -0.110545   2 C  s                45      0.031513  10 C  s         
+    30      0.028957   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011887D+01
+              MO Center= -1.0D+00, -7.3D-01,  1.5D-01, r^2= 5.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.939038   1 C  s                25     -0.301905   6 C  s         
+     2      0.108027   1 C  s                 6     -0.093886   1 C  s         
+    26     -0.034716   6 C  s                30      0.030140   6 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011815D+01
+              MO Center=  1.0D+00, -7.2D-01,  2.1D-01, r^2= 5.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.938301   6 C  s                 1      0.301592   1 C  s         
+    26      0.102425   6 C  s                30     -0.075166   6 C  s         
+     2      0.032625   1 C  s         
+
  Vector    4  Occ=2.000000D+00  E=-1.007181D+01
               MO Center=  1.2D-01,  1.3D+00, -3.0D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985579  10 C  s         
+    40      0.985579  10 C  s                41      0.107481  10 C  s         
+    45     -0.081573  10 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.418993D-01
+ Vector    5  Occ=2.000000D+00  E=-8.419022D-01
               MO Center=  1.7D-01, -1.1D-01, -2.2D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.450571   2 C  s                 6      0.188787   1 C  s         
-    30      0.180013   6 C  s                10     -0.177384   2 C  s         
-    11      0.170789   2 C  s         
+    15      0.450567   2 C  s                 6      0.188786   1 C  s         
+    30      0.180019   6 C  s                10     -0.177383   2 C  s         
+    11      0.170788   2 C  s                45      0.121173  10 C  s         
+    26      0.111410   6 C  s                25     -0.106161   6 C  s         
+    41      0.091446  10 C  s                 2      0.089258   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.064475D-01
+ Vector    6  Occ=2.000000D+00  E=-7.064497D-01
               MO Center= -6.8D-01, -5.7D-01,  1.1D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.558807   1 C  s                30     -0.240766   6 C  s         
-     1     -0.185403   1 C  s                 2      0.176319   1 C  s         
-    12     -0.165684   2 C  px        
+     6      0.558804   1 C  s                30     -0.240778   6 C  s         
+     1     -0.185402   1 C  s                 2      0.176319   1 C  s         
+    12     -0.165685   2 C  px               19      0.111855   3 H  s         
+    21      0.110600   4 H  s                23      0.107932   5 H  s         
+    45     -0.094555  10 C  s                25      0.091971   6 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.637586D-01
+ Vector    7  Occ=2.000000D+00  E=-6.637621D-01
               MO Center=  4.2D-01,  3.3D-01,  3.7D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.399246  10 C  s                30      0.377072   6 C  s         
-    13     -0.212314   2 C  py               41     -0.164672  10 C  s         
-    40      0.161659  10 C  s         
+    45     -0.399243  10 C  s                30      0.377076   6 C  s         
+    13     -0.212312   2 C  py               41     -0.164673  10 C  s         
+    40      0.161660  10 C  s                26      0.134683   6 C  s         
+    25     -0.133221   6 C  s                34      0.100462   7 H  s         
+    49     -0.100674  11 H  s                51     -0.085243  12 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.311036D-01
+ Vector    8  Occ=2.000000D+00  E=-5.311086D-01
               MO Center=  4.6D-01, -5.4D-03,  1.0D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.475609   2 C  s                30     -0.314889   6 C  s         
-    45     -0.293785  10 C  s                27     -0.173245   6 C  px        
-     6     -0.165666   1 C  s         
+    15      0.475602   2 C  s                30     -0.314884   6 C  s         
+    45     -0.293783  10 C  s                27     -0.173254   6 C  px        
+     6     -0.165670   1 C  s                 3      0.136183   1 C  px        
+    43     -0.133379  10 C  py               34     -0.122606   7 H  s         
+    36     -0.122110   8 H  s                10     -0.105814   2 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.768797D-01
-              MO Center=  3.9D-03, -3.2D-01,  2.7D-03, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.768830D-01
+              MO Center=  3.9D-03, -3.2D-01,  2.8D-03, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.173435   2 C  px                3      0.165778   1 C  px        
-    16     -0.159309   2 C  px        
+    12     -0.173431   2 C  px                3      0.165779   1 C  px        
+    16     -0.159306   2 C  px               28     -0.147927   6 C  py        
+    29      0.147652   6 C  pz               14      0.138935   2 C  pz        
+     6     -0.136192   1 C  s                42     -0.135383  10 C  px        
+    19     -0.133849   3 H  s                34      0.128160   7 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.501084D-01
-              MO Center=  2.4D-02,  7.9D-02,  8.7D-02, r^2= 3.4D+00
+ Vector   10  Occ=2.000000D+00  E=-4.501111D-01
+              MO Center=  2.4D-02,  8.0D-02,  8.7D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.211463   1 C  py               27      0.203707   6 C  px        
-    45     -0.191592  10 C  s                43     -0.189883  10 C  py        
-    13      0.181738   2 C  py        
+     4      0.211459   1 C  py               27      0.203711   6 C  px        
+    45     -0.191598  10 C  s                43     -0.189890  10 C  py        
+    13      0.181740   2 C  py                8      0.147826   1 C  py        
+    17      0.144643   2 C  py               51     -0.136768  12 H  s         
+    23     -0.133352   5 H  s                12     -0.126396   2 C  px        
 
- Vector   11  Occ=2.000000D+00  E=-4.354225D-01
+ Vector   11  Occ=2.000000D+00  E=-4.354244D-01
               MO Center= -5.8D-01, -4.2D-01,  4.2D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.283266   1 C  pz                9      0.215779   1 C  pz        
-    19     -0.157122   3 H  s                28      0.154639   6 C  py        
+     5      0.283270   1 C  pz                9      0.215779   1 C  pz        
+    19     -0.157122   3 H  s                28      0.154640   6 C  py        
+    20     -0.140407   3 H  s                14      0.125892   2 C  pz        
+    12      0.122279   2 C  px               23      0.119991   5 H  s         
+    21      0.105997   4 H  s                32      0.104033   6 C  py        
 
- Vector   12  Occ=2.000000D+00  E=-3.795280D-01
+ Vector   12  Occ=2.000000D+00  E=-3.795281D-01
               MO Center= -6.9D-01, -2.2D-01,  1.9D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.248921   1 C  py               13     -0.209301   2 C  py        
-    43      0.207477  10 C  py               21      0.204168   4 H  s         
-     8      0.202236   1 C  py               22      0.198450   4 H  s         
-    27     -0.174813   6 C  px                3     -0.157881   1 C  px        
-    23     -0.151275   5 H  s         
+     4      0.248929   1 C  py               13     -0.209303   2 C  py        
+    43      0.207483  10 C  py               21      0.204172   4 H  s         
+     8      0.202242   1 C  py               22      0.198452   4 H  s         
+    27     -0.174796   6 C  px                3     -0.157876   1 C  px        
+    23     -0.151268   5 H  s                24     -0.148670   5 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.696767D-01
+ Vector   13  Occ=2.000000D+00  E=-3.696812D-01
               MO Center=  4.3D-01, -1.4D-01,  6.2D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.174345   6 C  pz               36     -0.165576   8 H  s         
-    42      0.163391  10 C  px               27     -0.157677   6 C  px        
-    37     -0.156287   8 H  s                33      0.154036   6 C  pz        
-     3     -0.150250   1 C  px        
+    29      0.174339   6 C  pz               36     -0.165583   8 H  s         
+    42      0.163385  10 C  px               27     -0.157687   6 C  px        
+    37     -0.156293   8 H  s                33      0.154031   6 C  pz        
+     3     -0.150274   1 C  px               34      0.149322   7 H  s         
+    43     -0.143813  10 C  py               13      0.135980   2 C  py        
 
- Vector   14  Occ=2.000000D+00  E=-3.520351D-01
+ Vector   14  Occ=2.000000D+00  E=-3.520364D-01
               MO Center=  1.6D-01, -3.0D-01, -1.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39     -0.239628   9 H  s                28      0.236361   6 C  py        
-    14      0.202292   2 C  pz                5     -0.187437   1 C  pz        
-    18      0.182556   2 C  pz               32      0.180041   6 C  py        
-     9     -0.160461   1 C  pz               38     -0.150980   9 H  s         
+    39     -0.239640   9 H  s                28      0.236363   6 C  py        
+    14      0.202306   2 C  pz                5     -0.187453   1 C  pz        
+    18      0.182569   2 C  pz               32      0.180047   6 C  py        
+     9     -0.160474   1 C  pz               38     -0.150990   9 H  s         
+    19      0.145263   3 H  s                35     -0.143295   7 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.461761D-01
+ Vector   15  Occ=2.000000D+00  E=-3.461796D-01
               MO Center=  7.2D-02,  6.2D-01, -8.6D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.266833  10 C  px               52      0.222833  12 H  s         
-    46      0.213753  10 C  px               51      0.202607  12 H  s         
-    12     -0.193497   2 C  px                3      0.188780   1 C  px        
-     4      0.155810   1 C  py        
+    42      0.266855  10 C  px               52      0.222836  12 H  s         
+    46      0.213768  10 C  px               51      0.202616  12 H  s         
+    12     -0.193507   2 C  px                3      0.188775   1 C  px        
+     4      0.155819   1 C  py                7      0.148070   1 C  px        
+    49     -0.146471  11 H  s                 6      0.142370   1 C  s         
 
- Vector   16  Occ=2.000000D+00  E=-1.555026D-01
+ Vector   16  Occ=2.000000D+00  E=-1.555061D-01
               MO Center=  5.6D-01,  3.7D-01, -2.3D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.459618  10 C  pz               33     -0.367933   6 C  pz        
-    44      0.350374  10 C  pz               29     -0.238992   6 C  pz        
-    32     -0.214786   6 C  py               28     -0.188160   6 C  py        
-    39      0.176979   9 H  s                18      0.162175   2 C  pz        
+    48      0.459605  10 C  pz               33     -0.367927   6 C  pz        
+    44      0.350370  10 C  pz               29     -0.238990   6 C  pz        
+    32     -0.214793   6 C  py               28     -0.188166   6 C  py        
+    39      0.177001   9 H  s                18      0.162201   2 C  pz        
+    30      0.106805   6 C  s                14      0.098484   2 C  pz        
 
- Vector   17  Occ=0.000000D+00  E=-5.367398D-02
+ Vector   17  Occ=0.000000D+00  E=-5.367559D-02
               MO Center=  7.2D-01, -4.0D-01, -7.9D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.899158   9 H  s                33      0.378802   6 C  pz        
-    30     -0.335451   6 C  s                38      0.273317   9 H  s         
-    29      0.261745   6 C  pz               18      0.200619   2 C  pz        
-    32      0.194086   6 C  py               45     -0.178894  10 C  s         
-    15     -0.162483   2 C  s                20      0.161205   3 H  s         
+    39      0.899147   9 H  s                33      0.378810   6 C  pz        
+    30     -0.335481   6 C  s                38      0.273316   9 H  s         
+    29      0.261751   6 C  pz               18      0.200580   2 C  pz        
+    32      0.194103   6 C  py               45     -0.178899  10 C  s         
+    15     -0.162476   2 C  s                20      0.161190   3 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 3.371038D-02
+ Vector   18  Occ=0.000000D+00  E= 3.371085D-02
               MO Center=  1.3D-01,  1.8D-01, -2.4D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.742425   2 C  pz               48     -0.482717  10 C  pz        
-    20      0.411623   3 H  s                14      0.387310   2 C  pz        
-    39      0.375335   9 H  s                30      0.310554   6 C  s         
-    45      0.298100  10 C  s                15     -0.271825   2 C  s         
-    44     -0.241391  10 C  pz               33     -0.234595   6 C  pz        
+    18      0.742439   2 C  pz               48     -0.482732  10 C  pz        
+    20      0.411633   3 H  s                14      0.387314   2 C  pz        
+    39      0.375398   9 H  s                30      0.310551   6 C  s         
+    45      0.298074  10 C  s                15     -0.271866   2 C  s         
+    44     -0.241396  10 C  pz               33     -0.234547   6 C  pz        
 
- Vector   19  Occ=0.000000D+00  E= 1.336876D-01
+ Vector   19  Occ=0.000000D+00  E= 1.336878D-01
               MO Center= -2.3D-01, -2.9D-01,  2.7D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.561871   1 C  s                24     -0.871929   5 H  s         
-    22     -0.863965   4 H  s                37     -0.800664   8 H  s         
-    30      0.713018   6 C  s                52     -0.613412  12 H  s         
-    20     -0.564128   3 H  s                31      0.506445   6 C  px        
-    45      0.502696  10 C  s                35     -0.464013   7 H  s         
+     6      1.561822   1 C  s                24     -0.871921   5 H  s         
+    22     -0.863934   4 H  s                37     -0.800724   8 H  s         
+    30      0.713082   6 C  s                52     -0.613403  12 H  s         
+    20     -0.564104   3 H  s                31      0.506472   6 C  px        
+    45      0.502674  10 C  s                35     -0.464048   7 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.646866D-01
+ Vector   20  Occ=0.000000D+00  E= 1.646842D-01
               MO Center=  2.7D-01, -7.2D-01,  4.7D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.043176   7 H  s                24      0.924229   5 H  s         
-    37     -0.877158   8 H  s                 8      0.859351   1 C  py        
-    32      0.666315   6 C  py               22     -0.571259   4 H  s         
-    33     -0.529981   6 C  pz               15     -0.359901   2 C  s         
-    52     -0.350171  12 H  s                31      0.285807   6 C  px        
+    35      1.043232   7 H  s                24      0.924246   5 H  s         
+    37     -0.877153   8 H  s                 8      0.859328   1 C  py        
+    32      0.666341   6 C  py               22     -0.571294   4 H  s         
+    33     -0.530016   6 C  pz               15     -0.359855   2 C  s         
+    52     -0.350130  12 H  s                31      0.285794   6 C  px        
 
- Vector   21  Occ=0.000000D+00  E= 1.718887D-01
+ Vector   21  Occ=0.000000D+00  E= 1.718898D-01
               MO Center= -7.7D-01,  2.4D-01,  2.2D-01, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.106591   4 H  s                 7      0.889050   1 C  px        
-    50      0.851206  11 H  s                24     -0.794825   5 H  s         
-    52     -0.718131  12 H  s                46      0.666440  10 C  px        
-     8     -0.465994   1 C  py               37     -0.356344   8 H  s         
-    15     -0.328550   2 C  s                31      0.308071   6 C  px        
+    22      1.106620   4 H  s                 7      0.889075   1 C  px        
+    50      0.851190  11 H  s                24     -0.794724   5 H  s         
+    52     -0.718147  12 H  s                46      0.666439  10 C  px        
+     8     -0.465946   1 C  py               37     -0.356449   8 H  s         
+    15     -0.328561   2 C  s                31      0.308121   6 C  px        
 
- Vector   22  Occ=0.000000D+00  E= 1.852731D-01
+ Vector   22  Occ=0.000000D+00  E= 1.852709D-01
               MO Center= -8.0D-02, -7.3D-01,  4.3D-02, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.800981   1 C  s                30     -1.169581   6 C  s         
-    20     -1.119082   3 H  s                35      0.974026   7 H  s         
-    37      0.711721   8 H  s                24     -0.594976   5 H  s         
-    15     -0.513538   2 C  s                22     -0.470293   4 H  s         
-    45     -0.459670  10 C  s                50      0.458375  11 H  s         
+     6      1.800998   1 C  s                30     -1.169752   6 C  s         
+    20     -1.118986   3 H  s                35      0.974120   7 H  s         
+    37      0.711790   8 H  s                24     -0.595120   5 H  s         
+    15     -0.513456   2 C  s                22     -0.470285   4 H  s         
+    45     -0.459513  10 C  s                50      0.458271  11 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.068241D-01
+ Vector   23  Occ=0.000000D+00  E= 2.068238D-01
               MO Center= -3.7D-01, -7.2D-01, -4.7D-02, r^2= 5.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -1.379074   6 C  s                20      1.301187   3 H  s         
-     9      1.090769   1 C  pz               15      0.819989   2 C  s         
-    35      0.701678   7 H  s                24     -0.695324   5 H  s         
-    37      0.688161   8 H  s                22     -0.631963   4 H  s         
-    45      0.453950  10 C  s                52     -0.378040  12 H  s         
+    30     -1.379098   6 C  s                20      1.301195   3 H  s         
+     9      1.090699   1 C  pz               15      0.820104   2 C  s         
+    35      0.701645   7 H  s                24     -0.695192   5 H  s         
+    37      0.688133   8 H  s                22     -0.631781   4 H  s         
+    45      0.454364  10 C  s                52     -0.378301  12 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.126133D-01
-              MO Center= -1.3D-03,  9.4D-01, -3.8D-02, r^2= 5.5D+00
+ Vector   24  Occ=0.000000D+00  E= 2.126164D-01
+              MO Center= -1.6D-03,  9.4D-01, -3.8D-02, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.886010  10 C  s                52     -1.152239  12 H  s         
-    50     -1.048071  11 H  s                30     -0.771303   6 C  s         
-     9     -0.653358   1 C  pz               20     -0.652885   3 H  s         
-    22      0.578767   4 H  s                24      0.518416   5 H  s         
-    37      0.460990   8 H  s                17     -0.402624   2 C  py        
+    45      1.885988  10 C  s                52     -1.152214  12 H  s         
+    50     -1.048040  11 H  s                30     -0.770977   6 C  s         
+     9     -0.653551   1 C  pz               20     -0.653105   3 H  s         
+    22      0.578892   4 H  s                24      0.518565   5 H  s         
+    37      0.460827   8 H  s                17     -0.402599   2 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.517919D-01
+ Vector   25  Occ=0.000000D+00  E= 2.517912D-01
               MO Center=  2.9D-01,  9.5D-02,  2.8D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.062683   7 H  s                37     -0.955834   8 H  s         
-    15      0.904385   2 C  s                 8     -0.851183   1 C  py        
-    50     -0.840704  11 H  s                52      0.831542  12 H  s         
-    22      0.775169   4 H  s                32      0.774664   6 C  py        
-    46     -0.702766  10 C  px               24     -0.611526   5 H  s         
+    35      1.062598   7 H  s                37     -0.955825   8 H  s         
+    15      0.904570   2 C  s                 8     -0.851237   1 C  py        
+    50     -0.840684  11 H  s                52      0.831560  12 H  s         
+    22      0.775187   4 H  s                32      0.774615   6 C  py        
+    46     -0.702743  10 C  px               24     -0.611484   5 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.628507D-01
+ Vector   26  Occ=0.000000D+00  E= 2.628536D-01
               MO Center= -4.6D-01,  5.8D-02,  1.5D-01, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.725648   2 C  s                 6     -1.151125   1 C  s         
-     7     -1.147502   1 C  px               50      0.972287  11 H  s         
-    30     -0.803982   6 C  s                46      0.789463  10 C  px        
-    45     -0.774613  10 C  s                31      0.761081   6 C  px        
-    16     -0.518307   2 C  px               52     -0.490569  12 H  s         
+    15      2.725667   2 C  s                 6     -1.151062   1 C  s         
+     7     -1.147482   1 C  px               50      0.972385  11 H  s         
+    30     -0.804041   6 C  s                46      0.789480  10 C  px        
+    45     -0.774670  10 C  s                31      0.761111   6 C  px        
+    16     -0.518187   2 C  px               52     -0.490563  12 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.738837D-01
+ Vector   27  Occ=0.000000D+00  E= 3.738820D-01
               MO Center=  5.8D-01,  2.4D-02,  5.1D-02, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.555692   2 C  px               15      2.256272   2 C  s         
-    30     -1.881059   6 C  s                32     -1.483746   6 C  py        
-    45     -1.222729  10 C  s                31      1.158055   6 C  px        
-    47      1.132022  10 C  py               46     -1.121111  10 C  px        
-     6      0.941157   1 C  s                 7      0.916699   1 C  px        
+    16      2.555782   2 C  px               15      2.256063   2 C  s         
+    30     -1.881069   6 C  s                32     -1.483693   6 C  py        
+    45     -1.222605  10 C  s                31      1.158124   6 C  px        
+    47      1.131895  10 C  py               46     -1.121193  10 C  px        
+     6      0.941224   1 C  s                 7      0.916723   1 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 4.291591D-01
+ Vector   28  Occ=0.000000D+00  E= 4.291615D-01
               MO Center=  3.5D-01,  5.8D-01, -1.1D-01, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.925242   2 C  py               45     -2.284137  10 C  s         
-    47      2.288362  10 C  py               31     -1.720700   6 C  px        
-    30      1.376228   6 C  s                16     -0.997443   2 C  px        
-    15      0.871028   2 C  s                37      0.840710   8 H  s         
-    18     -0.774664   2 C  pz               52     -0.717096  12 H  s         
+    17      2.925304   2 C  py               45     -2.284255  10 C  s         
+    47      2.288494  10 C  py               31     -1.720573   6 C  px        
+    30      1.376023   6 C  s                16     -0.997235   2 C  px        
+    15      0.871333   2 C  s                37      0.840723   8 H  s         
+    18     -0.774641   2 C  pz               52     -0.717106  12 H  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.460990D-01
+ Vector   29  Occ=0.000000D+00  E= 6.460968D-01
               MO Center= -3.0D-01, -4.8D-01,  1.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8     -0.506694   1 C  py                7      0.479607   1 C  px        
-    27      0.473437   6 C  px               31     -0.447594   6 C  px        
-    21      0.400513   4 H  s                 4      0.367159   1 C  py        
-     3     -0.361937   1 C  px               23     -0.341655   5 H  s         
-    43     -0.327669  10 C  py               47      0.236971  10 C  py        
+     8     -0.506700   1 C  py                7      0.479585   1 C  px        
+    27      0.473452   6 C  px               31     -0.447643   6 C  px        
+    21      0.400504   4 H  s                 4      0.367157   1 C  py        
+     3     -0.361941   1 C  px               23     -0.341651   5 H  s         
+    43     -0.327665  10 C  py               47      0.236965  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.734204D-01
+              MO Center= -4.2D-01, -2.7D-01, -7.9D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.707269   1 C  px                9     -0.618944   1 C  pz        
+    32     -0.610748   6 C  py                3     -0.516755   1 C  px        
+    46     -0.516791  10 C  px               28      0.399707   6 C  py        
+    39      0.386526   9 H  s                17      0.360605   2 C  py        
+    42      0.361160  10 C  px                5      0.358724   1 C  pz        
+
+ Vector   31  Occ=0.000000D+00  E= 7.112642D-01
+              MO Center= -6.3D-01, -4.0D-01,  2.6D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.740092   1 C  px                9      0.674516   1 C  pz        
+     8      0.645257   1 C  py                3     -0.452043   1 C  px        
+    15     -0.427822   2 C  s                19      0.418138   3 H  s         
+    14     -0.397154   2 C  pz                4     -0.390617   1 C  py        
+     5     -0.362831   1 C  pz               16      0.330351   2 C  px        
+
+ Vector   32  Occ=0.000000D+00  E= 7.464099D-01
+              MO Center=  4.3D-01, -2.3D-01, -1.9D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.927102   9 H  s                31      0.640027   6 C  px        
+    18      0.605028   2 C  pz               16     -0.562259   2 C  px        
+    14     -0.518599   2 C  pz               38     -0.446341   9 H  s         
+     7     -0.435177   1 C  px               27     -0.424875   6 C  px        
+    47      0.416206  10 C  py               15      0.372573   2 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.691793D-01
+              MO Center=  5.9D-01, -3.2D-01,  1.7D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.758155   1 C  pz               33     -0.684579   6 C  pz        
+    39     -0.665133   9 H  s                29      0.621803   6 C  pz        
+    28      0.437851   6 C  py               38      0.421968   9 H  s         
+    32     -0.407776   6 C  py               18     -0.359215   2 C  pz        
+    19      0.316175   3 H  s                51      0.309696  12 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 7.943818D-01
+              MO Center=  4.6D-01,  1.5D-01, -7.9D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.891615   2 C  py               33     -0.586637   6 C  pz        
+    44     -0.577137  10 C  pz                9     -0.572505   1 C  pz        
+    29      0.456066   6 C  pz                8     -0.416569   1 C  py        
+    45     -0.417834  10 C  s                 7      0.411916   1 C  px        
+    18      0.372763   2 C  pz               48      0.367548  10 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.026706D-01
+              MO Center=  4.3D-01,  7.1D-01, -2.7D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.998912  10 C  pz               44     -0.797688  10 C  pz        
+    18     -0.728952   2 C  pz               33      0.718482   6 C  pz        
+    17     -0.430859   2 C  py               29     -0.412808   6 C  pz        
+    15      0.376169   2 C  s                14      0.340529   2 C  pz        
+    47      0.301092  10 C  py               31      0.276178   6 C  px        
+
+ Vector   36  Occ=0.000000D+00  E= 8.578568D-01
+              MO Center=  4.0D-01,  9.1D-02,  2.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.113560   2 C  px               31      0.839012   6 C  px        
+    12     -0.622518   2 C  px               17     -0.555429   2 C  py        
+    47     -0.513137  10 C  py               49      0.457300  11 H  s         
+     7      0.448704   1 C  px               36     -0.409241   8 H  s         
+    33      0.394809   6 C  pz               34     -0.391781   7 H  s         
+
+ Vector   37  Occ=0.000000D+00  E= 8.674266D-01
+              MO Center= -7.2D-02,  4.5D-01,  1.4D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.966327  10 C  py               16      0.806217   2 C  px        
+    17      0.720090   2 C  py                7      0.690006   1 C  px        
+    18     -0.578557   2 C  pz               43     -0.508813  10 C  py        
+    13     -0.506098   2 C  py               51     -0.474517  12 H  s         
+    12     -0.434378   2 C  px                8      0.424035   1 C  py        
+
+ Vector   38  Occ=0.000000D+00  E= 9.208899D-01
+              MO Center= -1.9D-01, -3.4D-01, -8.6D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.260865   2 C  px               17     -1.241053   2 C  py        
+     8      1.096686   1 C  py               30     -1.038237   6 C  s         
+    45      0.958114  10 C  s                 9     -0.893605   1 C  pz        
+    18      0.788763   2 C  pz               24      0.747195   5 H  s         
+     7     -0.698989   1 C  px               46     -0.673986  10 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 9.541020D-01
+              MO Center= -6.8D-02, -1.3D-01, -1.9D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.606609   2 C  py                8     -1.131272   1 C  py        
+    45     -1.048058  10 C  s                22      0.706425   4 H  s         
+    30      0.683569   6 C  s                39     -0.631820   9 H  s         
+     7      0.607707   1 C  px               32     -0.556131   6 C  py        
+    37      0.558853   8 H  s                 6      0.527357   1 C  s         
+
+ Vector   40  Occ=0.000000D+00  E= 1.005076D+00
+              MO Center=  3.4D-01, -2.4D-01,  5.4D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.119943   2 C  px               32     -1.111377   6 C  py        
+    37      1.023552   8 H  s                35     -0.834161   7 H  s         
+     8      0.778441   1 C  py                9      0.764435   1 C  pz        
+    46     -0.756058  10 C  px               20      0.741321   3 H  s         
+     6      0.720641   1 C  s                31     -0.664172   6 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.051691D+00
+              MO Center= -2.5D-01, -6.0D-01, -1.2D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.089213   3 H  s                32      0.945795   6 C  py        
+    35      0.920170   7 H  s                16     -0.818607   2 C  px        
+     9      0.729444   1 C  pz               19     -0.717504   3 H  s         
+    46      0.703483  10 C  px                6     -0.654671   1 C  s         
+    17     -0.562952   2 C  py               37     -0.537717   8 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.067240D+00
+              MO Center= -2.0D-01,  3.4D-01,  1.3D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.597344  10 C  px               50      1.161650  11 H  s         
+    52     -1.054730  12 H  s                24      0.982219   5 H  s         
+    42     -0.734648  10 C  px               16     -0.628761   2 C  px        
+    35     -0.619461   7 H  s                 8      0.612109   1 C  py        
+    37      0.608594   8 H  s                23     -0.524897   5 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.088976D+00
+              MO Center= -4.4D-01, -4.8D-01,  2.0D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.880745   5 H  s                46      0.850359  10 C  px        
+    24     -0.818351   5 H  s                52     -0.786338  12 H  s         
+    32     -0.665103   6 C  py               31     -0.594140   6 C  px        
+    37      0.561515   8 H  s                20      0.555370   3 H  s         
+    50      0.523721  11 H  s                42     -0.498785  10 C  px        
+
+ Vector   44  Occ=0.000000D+00  E= 1.093634D+00
+              MO Center= -1.2D+00, -1.0D-01,  1.0D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      1.004547   4 H  s                22     -0.998687   4 H  s         
+    46     -0.717870  10 C  px               17      0.667408   2 C  py        
+    20      0.508437   3 H  s                45     -0.438977  10 C  s         
+    19     -0.376660   3 H  s                18      0.333094   2 C  pz        
+    38      0.310904   9 H  s                51      0.307504  12 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.137430D+00
+              MO Center=  1.2D+00,  3.7D-01,  7.0D-04, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.245810  10 C  py               17      1.037371   2 C  py        
+    16     -0.953229   2 C  px               31     -0.951807   6 C  px        
+    32      0.942264   6 C  py               37      0.946817   8 H  s         
+    52     -0.809990  12 H  s                36     -0.786989   8 H  s         
+    35      0.780023   7 H  s                50     -0.725841  11 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.153540D+00
+              MO Center= -4.2D-01, -3.3D-01,  1.8D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.140126   2 C  px                7      0.908183   1 C  px        
+    22      0.811521   4 H  s                31      0.719032   6 C  px        
+    24      0.676303   5 H  s                47      0.628550  10 C  py        
+    35     -0.569893   7 H  s                15      0.554619   2 C  s         
+     9     -0.545648   1 C  pz               34      0.521816   7 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.224252D+00
+              MO Center=  3.1D-01, -1.3D-01,  1.5D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.305714   2 C  py               45     -1.873782  10 C  s         
+    31     -1.280696   6 C  px               30      1.272523   6 C  s         
+    47      1.041153  10 C  py               46      0.926154  10 C  px        
+    32     -0.918082   6 C  py               18     -0.798605   2 C  pz        
+    13     -0.672080   2 C  py               34     -0.645722   7 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.469151D+00
+              MO Center= -3.1D-02,  2.1D-01, -1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      3.696574   2 C  px               46     -1.875950  10 C  px        
+    30     -1.815266   6 C  s                 6      1.556635   1 C  s         
+    32     -1.032784   6 C  py               17      0.992268   2 C  py        
+    45     -0.880542  10 C  s                 7      0.695116   1 C  px        
+    12     -0.694486   2 C  px                8      0.676999   1 C  py        
+
+ Vector   49  Occ=0.000000D+00  E= 1.498703D+00
+              MO Center=  2.5D-01,  3.2D-01, -9.9D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      2.112760  10 C  s                 6      1.551097   1 C  s         
+    41     -1.205603  10 C  s                26     -0.974173   6 C  s         
+    30      0.975963   6 C  s                16      0.833949   2 C  px        
+    50     -0.692098  11 H  s                 2     -0.663905   1 C  s         
+    18     -0.598529   2 C  pz               46     -0.518157  10 C  px        
+
+ Vector   50  Occ=0.000000D+00  E= 1.668467D+00
+              MO Center=  8.4D-01,  8.8D-02,  1.4D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.801882   6 C  s                45     -2.716306  10 C  s         
+    17      1.645840   2 C  py               26     -1.544101   6 C  s         
+    41      1.177354  10 C  s                16     -1.127679   2 C  px        
+    15     -0.783687   2 C  s                31     -0.769191   6 C  px        
+    47      0.590468  10 C  py               18     -0.555364   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.886349D+00
+              MO Center= -4.0D-01, -2.0D-01,  9.3D-03, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.098287   1 C  s                45     -2.888779  10 C  s         
+    16      2.686777   2 C  px               30     -2.588731   6 C  s         
+    15      2.426428   2 C  s                 2     -1.558312   1 C  s         
+    17      1.404047   2 C  py               47      0.950720  10 C  py        
+    32     -0.838076   6 C  py               41      0.833191  10 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.079580D+00
+              MO Center= -2.6D-01, -2.2D-01, -1.1D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.247430   2 C  s                 6     -3.285219   1 C  s         
+    45     -2.020809  10 C  s                11     -1.821733   2 C  s         
+    30     -1.259589   6 C  s                 2      1.189112   1 C  s         
+    47      0.728301  10 C  py                7     -0.658912   1 C  px        
+    38     -0.495881   9 H  s                18     -0.475350   2 C  pz        
 
 
  center of mass
  --------------
- x =   0.07916811 y =  -0.09084807 z =   0.04028310
+ x =   0.07916663 y =  -0.09084878 z =   0.04027427
 
  moments of inertia (a.u.)
  ------------------
-         188.315452343862         -14.527764734657          -1.280448450561
-         -14.527764734657         216.766819923834          35.743002771696
-          -1.280448450561          35.743002771696         359.551956494980
+         188.314531464104         -14.528213483233          -1.280104084663
+         -14.528213483233         216.765561358091          35.741870545817
+          -1.280104084663          35.741870545817         359.550788881931
 
      Multipole analysis of the density
      ---------------------------------
@@ -13086,19 +20661,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.179361     -1.076157     -1.076157      1.972953
-     1   0 1 0     -0.409615      1.527619      1.527619     -3.464854
-     1   0 0 1     -0.012092     -0.511262     -0.511262      1.010432
+     1   1 0 0     -0.179446     -1.076181     -1.076181      1.972915
+     1   0 1 0     -0.409444      1.527714      1.527714     -3.464872
+     1   0 0 1     -0.012123     -0.511165     -0.511165      1.010207
 
-     2   2 0 0    -19.346275    -72.779276    -72.779276    126.212278
-     2   1 1 0      0.749545     -4.805495     -4.805495     10.360534
-     2   1 0 1     -0.124054     -0.140661     -0.140661      0.157268
-     2   0 2 0    -21.211403    -63.806203    -63.806203    106.401004
-     2   0 1 1     -0.001915     10.897557     10.897557    -21.797029
-     2   0 0 2    -20.099141    -19.686067    -19.686067     19.272992
+     2   2 0 0    -19.346402    -72.779053    -72.779053    126.211704
+     2   1 1 0      0.749732     -4.805543     -4.805543     10.360819
+     2   1 0 1     -0.124018     -0.140567     -0.140567      0.157117
+     2   0 2 0    -21.211215    -63.805881    -63.805881    106.400547
+     2   0 1 1     -0.002102     10.897158     10.897158    -21.796418
+     2   0 0 2    -20.098965    -19.685862    -19.685862     19.272759
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -13119,28 +20755,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.355291  -1.381696   0.277784   -0.000445  -0.003271  -0.009800
-   2 C       0.155337  -0.014213   0.077951    0.049804  -0.042162   0.018622
-   3 H      -2.836802  -2.239177  -1.498097    0.003079   0.007069   0.012077
-   4 H      -3.862866  -0.106169   0.781803    0.005838  -0.008829  -0.002078
-   5 H      -2.289459  -2.861151   1.679741   -0.002072   0.008148  -0.008250
-   6 C       2.377890  -1.350893   0.417435   -0.058398   0.033690   0.032506
-   7 H       2.452819  -2.832449   1.800153    0.002520   0.020473   0.008357
-   8 H       4.134566  -0.292358   0.279640    0.002191  -0.001281  -0.001915
-   9 H       1.129201  -0.643160  -2.522543   -0.021093   0.027333  -0.050793
-  10 C       0.233613   2.477828  -0.564867    0.005171  -0.038594  -0.012349
-  11 H      -1.289912   3.724486  -0.092189    0.014000  -0.002288   0.013700
-  12 H       2.066105   3.398965  -0.667892   -0.000596  -0.000288  -0.000077
+   1 C      -2.355288  -1.381697   0.277774   -0.000445  -0.003273  -0.009803
+   2 C       0.155320  -0.014212   0.077919    0.049797  -0.042163   0.018614
+   3 H      -2.836796  -2.239178  -1.498099    0.003081   0.007072   0.012079
+   4 H      -3.862856  -0.106168   0.781802    0.005839  -0.008829  -0.002077
+   5 H      -2.289450  -2.861145   1.679743   -0.002072   0.008147  -0.008249
+   6 C       2.377886  -1.350896   0.417412   -0.058388   0.033691   0.032511
+   7 H       2.452811  -2.832417   1.800181    0.002520   0.020473   0.008356
+   8 H       4.134554  -0.292355   0.279637    0.002188  -0.001284  -0.001915
+   9 H       1.129192  -0.643156  -2.522538   -0.021095   0.027336  -0.050789
+  10 C       0.233625   2.477828  -0.564847    0.005175  -0.038587  -0.012351
+  11 H      -1.289893   3.724462  -0.092177    0.014004  -0.002292   0.013701
+  12 H       2.066098   3.398947  -0.667887   -0.000603  -0.000291  -0.000077
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     5
- neb: final energy  -156.18500880087112     
+ neb: final energy  -156.18500945456179     
  neb: running bead                     6
 
                                  NWChem DFT Module
@@ -13150,6 +20786,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -13166,9 +20812,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -13197,7 +20843,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -13209,319 +20855,576 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:     83.2
-   Time prior to 1st pass:     83.2
+   Time after variat. SCF:     16.3
+   Time prior to 1st pass:     16.3
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 216103
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.963D+05 #integrals = 8.936D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1152461
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.1331293840 -2.78D+02  2.09D-02  7.03D-02    84.0
- d= 0,ls=0.0,diis     2   -156.1784514205 -4.53D-02  7.28D-03  7.03D-03    84.3
- d= 0,ls=0.0,diis     3   -156.1815162332 -3.06D-03  4.16D-03  1.49D-02    84.6
- d= 0,ls=0.0,diis     4   -156.1834560244 -1.94D-03  1.76D-03  6.95D-03    84.9
- d= 0,ls=0.0,diis     5   -156.1846421180 -1.19D-03  9.90D-04  4.15D-04    85.2
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.1847481053 -1.06D-04  2.35D-04  6.38D-05    85.5
- d= 0,ls=0.0,diis     7   -156.1847577262 -9.62D-06  6.30D-05  1.98D-06    85.8
- d= 0,ls=0.0,diis     8   -156.1847571991  5.27D-07  5.64D-05  5.34D-06    86.1
- d= 0,ls=0.0,diis     9   -156.1847578514 -6.52D-07  1.93D-05  1.10D-06    86.4
- d= 0,ls=0.0,diis    10   -156.1847580180 -1.67D-07  2.34D-06  6.37D-09    86.7
+ d= 0,ls=0.0,diis     1   -156.1331215967 -2.78D+02  2.09D-02  7.03D-02    16.4
+ d= 0,ls=0.0,diis     2   -156.1784506655 -4.53D-02  7.28D-03  7.01D-03    16.4
+ d= 0,ls=0.0,diis     3   -156.1815356430 -3.08D-03  4.15D-03  1.48D-02    16.5
+ d= 0,ls=0.0,diis     4   -156.1834536783 -1.92D-03  1.76D-03  6.96D-03    16.5
+ d= 0,ls=0.0,diis     5   -156.1846404420 -1.19D-03  9.90D-04  4.15D-04    16.5
+ d= 0,ls=0.0,diis     6   -156.1847463724 -1.06D-04  2.35D-04  6.37D-05    16.6
+ d= 0,ls=0.0,diis     7   -156.1847559718 -9.60D-06  2.53D-05  1.98D-06    16.6
+ d= 0,ls=0.0,diis     8   -156.1847562176 -2.46D-07  1.16D-05  2.97D-07    16.7
+ d= 0,ls=0.0,diis     9   -156.1847562613 -4.37D-08  2.99D-06  1.69D-08    16.7
 
 
-         Total DFT energy =     -156.184758017966
-      One electron energy =     -449.085974901085
-           Coulomb energy =      195.786889925974
-    Exchange-Corr. energy =      -24.570112247153
- Nuclear repulsion energy =      121.684439204298
+         Total DFT energy =     -156.184756261285
+      One electron energy =     -449.086538676870
+           Coulomb energy =      195.787225092518
+    Exchange-Corr. energy =      -24.570132179912
+ Nuclear repulsion energy =      121.684689502978
 
- Numeric. integr. density =       31.999990567795
+ Numeric. integr. density =       31.999990568082
 
-     Total iterative time =      3.5s
+     Total iterative time =      0.3s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
+ Vector    1  Occ=2.000000D+00  E=-1.015803D+01
+              MO Center=  1.0D-01, -4.3D-02,  5.2D-02, r^2= 2.9D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.986515   2 C  s                11      0.114736   2 C  s         
+    15     -0.110567   2 C  s                30      0.031519   6 C  s         
+    45      0.028980  10 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011892D+01
+              MO Center= -1.2D+00, -6.7D-01,  1.3D-01, r^2= 2.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.965461   1 C  s                40     -0.201973  10 C  s         
+     2      0.110850   1 C  s                 6     -0.095684   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011788D+01
+              MO Center=  8.3D-02,  1.2D+00, -3.6D-01, r^2= 2.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.964760  10 C  s                 1      0.201586   1 C  s         
+    41      0.105490  10 C  s                45     -0.077891  10 C  s         
+
  Vector    4  Occ=2.000000D+00  E=-1.007188D+01
               MO Center=  1.3D+00, -7.1D-01,  3.1D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985579   6 C  s         
+    25      0.985579   6 C  s                26      0.107485   6 C  s         
+    30     -0.081582   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.419532D-01
+ Vector    5  Occ=2.000000D+00  E=-8.419527D-01
               MO Center=  8.4D-02,  4.1D-02, -6.7D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.450902   2 C  s                 6      0.188938   1 C  s         
+    15      0.450900   2 C  s                 6      0.188941   1 C  s         
     45      0.179351  10 C  s                10     -0.177433   2 C  s         
-    11      0.170838   2 C  s         
+    11      0.170837   2 C  s                30      0.121318   6 C  s         
+    41      0.111278  10 C  s                40     -0.106004  10 C  s         
+    26      0.091501   6 C  s                 2      0.089296   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.064680D-01
+ Vector    6  Occ=2.000000D+00  E=-7.064681D-01
               MO Center= -7.8D-01, -3.9D-01,  5.9D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.558949   1 C  s                45     -0.239664  10 C  s         
-     1     -0.185448   1 C  s                 2      0.176367   1 C  s         
+     6      0.558945   1 C  s                45     -0.239669  10 C  s         
+     1     -0.185447   1 C  s                 2      0.176366   1 C  s         
+    12     -0.133684   2 C  px               19      0.111891   3 H  s         
+    23      0.110577   5 H  s                21      0.108041   4 H  s         
+    13     -0.105548   2 C  py               30     -0.095496   6 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.637656D-01
+ Vector    7  Occ=2.000000D+00  E=-6.637651D-01
               MO Center=  5.6D-01,  8.8D-02,  1.1D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.399114   6 C  s                45     -0.377492  10 C  s         
-    13     -0.177475   2 C  py               26      0.164523   6 C  s         
-    25     -0.161528   6 C  s         
+    30      0.399114   6 C  s                45     -0.377490  10 C  s         
+    13     -0.177470   2 C  py               26      0.164524   6 C  s         
+    25     -0.161529   6 C  s                12      0.138519   2 C  px        
+    41     -0.134951  10 C  s                40      0.133486  10 C  s         
+    34      0.100742   7 H  s                49     -0.100434  11 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.310550D-01
+ Vector    8  Occ=2.000000D+00  E=-5.310565D-01
               MO Center=  3.0D-01,  2.8D-01,  1.5D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.475986   2 C  s                45     -0.315223  10 C  s         
-    30     -0.293861   6 C  s                43     -0.201414  10 C  py        
-     6     -0.165717   1 C  s         
+    15      0.475985   2 C  s                45     -0.315218  10 C  s         
+    30     -0.293857   6 C  s                43     -0.201416  10 C  py        
+     6     -0.165722   1 C  s                 3      0.123104   1 C  px        
+    49     -0.122227  11 H  s                51     -0.122209  12 H  s         
+    27     -0.109642   6 C  px               10     -0.105849   2 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.768655D-01
+ Vector    9  Occ=2.000000D+00  E=-4.768660D-01
               MO Center= -1.8D-01,  6.1D-03, -9.7D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.186707  10 C  px               12      0.166730   2 C  px        
-    16      0.164287   2 C  px                3     -0.161623   1 C  px        
+    42      0.186712  10 C  px               12      0.166729   2 C  px        
+    16      0.164286   2 C  px                3     -0.161620   1 C  px        
+    14     -0.142866   2 C  pz                6      0.136109   1 C  s         
+    19      0.134054   3 H  s                49     -0.127726  11 H  s         
+     4     -0.127067   1 C  py               46      0.119244  10 C  px        
 
- Vector   10  Occ=2.000000D+00  E=-4.501229D-01
+ Vector   10  Occ=2.000000D+00  E=-4.501235D-01
               MO Center=  1.3D-01, -1.1D-01,  1.4D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.212917   6 C  px               13      0.202646   2 C  py        
-    30      0.191577   6 C  s                 4      0.186524   1 C  py        
-    43     -0.167327  10 C  py               17      0.153851   2 C  py        
+    27      0.212919   6 C  px               13      0.202651   2 C  py        
+    30      0.191573   6 C  s                 4      0.186517   1 C  py        
+    43     -0.167329  10 C  py               17      0.153852   2 C  py        
+     3     -0.139354   1 C  px               36      0.136548   8 H  s         
+     8      0.134160   1 C  py               21      0.132487   4 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.354861D-01
+ Vector   11  Occ=2.000000D+00  E=-4.354863D-01
               MO Center= -5.9D-01, -4.0D-01,  3.6D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.279448   1 C  pz                9      0.213983   1 C  pz        
-    19     -0.156939   3 H  s         
+     5      0.279450   1 C  pz                9      0.213984   1 C  pz        
+    19     -0.156940   3 H  s                20     -0.140279   3 H  s         
+    28      0.134260   6 C  py               14      0.121550   2 C  pz        
+    21      0.121534   4 H  s                12      0.114676   2 C  px        
+    13      0.111353   2 C  py               23      0.104434   5 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.795481D-01
+ Vector   12  Occ=2.000000D+00  E=-3.795462D-01
               MO Center= -5.3D-01, -5.1D-01,  2.8D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.238628   1 C  py               23     -0.204811   5 H  s         
-    24     -0.199003   5 H  s                 8      0.197949   1 C  py        
-    13     -0.187728   2 C  py               43      0.185864  10 C  py        
-    27     -0.170472   6 C  px               21      0.150704   4 H  s         
+     4      0.238646   1 C  py               23     -0.204817   5 H  s         
+    24     -0.199009   5 H  s                 8      0.197963   1 C  py        
+    13     -0.187729   2 C  py               43      0.185861  10 C  py        
+    27     -0.170467   6 C  px               21      0.150710   4 H  s         
+    22      0.148066   4 H  s                 5     -0.130817   1 C  pz        
 
- Vector   13  Occ=2.000000D+00  E=-3.694651D-01
+ Vector   13  Occ=2.000000D+00  E=-3.694660D-01
               MO Center=  1.9D-01,  3.1D-01, -7.0D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.235133  10 C  px               28     -0.202774   6 C  py        
-    46      0.188647  10 C  px                4      0.174884   1 C  py        
-    51      0.165652  12 H  s                12     -0.160780   2 C  px        
-    52      0.156295  12 H  s                49     -0.150359  11 H  s         
+    42      0.235134  10 C  px               28     -0.202781   6 C  py        
+    46      0.188650  10 C  px                4      0.174866   1 C  py        
+    51      0.165650  12 H  s                12     -0.160804   2 C  px        
+    52      0.156290  12 H  s                49     -0.150370  11 H  s         
+    34      0.136125   7 H  s                35      0.136045   7 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.522786D-01
+ Vector   14  Occ=2.000000D+00  E=-3.522778D-01
               MO Center= -4.2D-02,  5.5D-02, -2.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.239316   9 H  s                 5      0.189676   1 C  pz        
-    13     -0.164865   2 C  py                9      0.160875   1 C  pz        
-    29     -0.160003   6 C  pz               42     -0.156950  10 C  px        
-    38      0.150769   9 H  s         
+    39      0.239320   9 H  s                 5      0.189677   1 C  pz        
+    13     -0.164872   2 C  py                9      0.160875   1 C  pz        
+    29     -0.160000   6 C  pz               42     -0.156936  10 C  px        
+    38      0.150773   9 H  s                18     -0.148862   2 C  pz        
+    14     -0.145704   2 C  pz               19     -0.145997   3 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.462182D-01
+ Vector   15  Occ=2.000000D+00  E=-3.462197D-01
               MO Center=  6.2D-01, -3.6D-01,  2.1D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.240479   1 C  px               37      0.222497   8 H  s         
-    27      0.213527   6 C  px               12     -0.206176   2 C  px        
-    36      0.202211   8 H  s                 7      0.190474   1 C  px        
-    28      0.165089   6 C  py        
+     3      0.240480   1 C  px               37      0.222497   8 H  s         
+    27      0.213527   6 C  px               12     -0.206173   2 C  px        
+    36      0.202213   8 H  s                 7      0.190472   1 C  px        
+    28      0.165096   6 C  py               32      0.149990   6 C  py        
+    16     -0.148068   2 C  px               34     -0.145717   7 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-1.553450D-01
+ Vector   16  Occ=2.000000D+00  E=-1.553418D-01
               MO Center=  7.3D-01,  6.5D-02, -1.3D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.416953  10 C  pz               33      0.395721   6 C  pz        
-    44     -0.298082  10 C  pz               29      0.289021   6 C  pz        
-    32      0.245378   6 C  py               28      0.209131   6 C  py        
-    18      0.179700   2 C  pz               39      0.175474   9 H  s         
+    48     -0.416960  10 C  pz               33      0.395719   6 C  pz        
+    44     -0.298084  10 C  pz               29      0.289017   6 C  pz        
+    32      0.245386   6 C  py               28      0.209137   6 C  py        
+    18      0.179694   2 C  pz               39      0.175463   9 H  s         
+    14      0.136172   2 C  pz               45      0.106459  10 C  s         
 
- Vector   17  Occ=0.000000D+00  E=-5.390732D-02
+ Vector   17  Occ=0.000000D+00  E=-5.390667D-02
               MO Center=  3.4D-01,  2.7D-01, -9.9D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.899231   9 H  s                48      0.404498  10 C  pz        
-    45     -0.334101  10 C  s                38      0.273549   9 H  s         
-    44      0.266697  10 C  pz               18      0.207742   2 C  pz        
-    30     -0.178582   6 C  s                15     -0.162910   2 C  s         
-    20      0.161281   3 H  s         
+    39      0.899225   9 H  s                48      0.404502  10 C  pz        
+    45     -0.334099  10 C  s                38      0.273548   9 H  s         
+    44      0.266698  10 C  pz               18      0.207726   2 C  pz        
+    30     -0.178591   6 C  s                15     -0.162909   2 C  s         
+    20      0.161277   3 H  s                33      0.135405   6 C  pz        
 
- Vector   18  Occ=0.000000D+00  E= 3.363300D-02
+ Vector   18  Occ=0.000000D+00  E= 3.363412D-02
               MO Center=  3.4D-01, -2.0D-01, -1.2D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.742024   2 C  pz               33     -0.428779   6 C  pz        
-    20      0.411039   3 H  s                14      0.380846   2 C  pz        
-    39      0.374501   9 H  s                45      0.312348  10 C  s         
-    30      0.297384   6 C  s                15     -0.272034   2 C  s         
-    48     -0.269696  10 C  pz               32     -0.252977   6 C  py        
+    18      0.742039   2 C  pz               33     -0.428770   6 C  pz        
+    20      0.411050   3 H  s                14      0.380850   2 C  pz        
+    39      0.374545   9 H  s                45      0.312333  10 C  s         
+    30      0.297372   6 C  s                15     -0.272063   2 C  s         
+    48     -0.269687  10 C  pz               32     -0.252975   6 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.336947D-01
+ Vector   19  Occ=0.000000D+00  E= 1.336964D-01
               MO Center= -3.6D-01, -8.2D-02,  2.1D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.563252   1 C  s                22     -0.868961   4 H  s         
-    24     -0.868255   5 H  s                52     -0.798786  12 H  s         
-    45      0.711624  10 C  s                37     -0.613040   8 H  s         
-    20     -0.565126   3 H  s                47      0.507227  10 C  py        
-    30      0.502857   6 C  s                50     -0.464588  11 H  s         
+     6      1.563251   1 C  s                22     -0.868968   4 H  s         
+    24     -0.868261   5 H  s                52     -0.798789  12 H  s         
+    45      0.711635  10 C  s                37     -0.613033   8 H  s         
+    20     -0.565124   3 H  s                47      0.507228  10 C  py        
+    30      0.502860   6 C  s                50     -0.464596  11 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.646572D-01
+ Vector   20  Occ=0.000000D+00  E= 1.646589D-01
               MO Center= -4.7D-01,  5.9D-01,  7.3D-02, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.039020  11 H  s                22      0.925031   4 H  s         
-    52     -0.879398  12 H  s                 7      0.825492   1 C  px        
-    46      0.818311  10 C  px               24     -0.566500   5 H  s         
-    15     -0.358946   2 C  s                37     -0.352266   8 H  s         
-     8     -0.308758   1 C  py               31      0.293267   6 C  px        
+    50      1.038986  11 H  s                22      0.925165   4 H  s         
+    52     -0.879376  12 H  s                 7      0.825479   1 C  px        
+    46      0.818291  10 C  px               24     -0.566655   5 H  s         
+    15     -0.358891   2 C  s                37     -0.352194   8 H  s         
+     8     -0.308916   1 C  py               31      0.293255   6 C  px        
 
- Vector   21  Occ=0.000000D+00  E= 1.719145D-01
+ Vector   21  Occ=0.000000D+00  E= 1.719161D-01
               MO Center= -2.2D-01, -7.5D-01,  5.2D-01, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.101920   5 H  s                 8      1.016945   1 C  py        
-    35      0.855321   7 H  s                22     -0.805107   4 H  s         
-    37     -0.714544   8 H  s                32      0.554638   6 C  py        
-    33     -0.405448   6 C  pz               52     -0.350113  12 H  s         
-    15     -0.335846   2 C  s                 4      0.271155   1 C  py        
+    24      1.101874   5 H  s                 8      1.016897   1 C  py        
+    35      0.855326   7 H  s                22     -0.804928   4 H  s         
+    37     -0.714620   8 H  s                32      0.554646   6 C  py        
+    33     -0.405452   6 C  pz               52     -0.350324  12 H  s         
+    15     -0.335870   2 C  s                 4      0.271145   1 C  py        
 
- Vector   22  Occ=0.000000D+00  E= 1.852369D-01
+ Vector   22  Occ=0.000000D+00  E= 1.852374D-01
               MO Center= -5.6D-01,  1.3D-01, -2.2D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.799525   1 C  s                45     -1.164837  10 C  s         
-    20     -1.124121   3 H  s                50      0.976417  11 H  s         
-    52      0.708945  12 H  s                22     -0.582379   4 H  s         
-    47     -0.536676  10 C  py               15     -0.513808   2 C  s         
-    24     -0.479680   5 H  s                30     -0.460318   6 C  s         
+     6      1.799548   1 C  s                45     -1.164871  10 C  s         
+    20     -1.124093   3 H  s                50      0.976461  11 H  s         
+    52      0.708926  12 H  s                22     -0.582417   4 H  s         
+    47     -0.536671  10 C  py               15     -0.513850   2 C  s         
+    24     -0.479632   5 H  s                30     -0.460324   6 C  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.069359D-01
+ Vector   23  Occ=0.000000D+00  E= 2.069380D-01
               MO Center= -7.2D-01, -1.6D-01, -2.2D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -1.365910  10 C  s                20      1.311436   3 H  s         
-     9      1.125184   1 C  pz               15      0.816928   2 C  s         
-    22     -0.707295   4 H  s                50      0.694342  11 H  s         
-    52      0.683537  12 H  s                24     -0.643244   5 H  s         
-    18     -0.465355   2 C  pz               30      0.418344   6 C  s         
+    45     -1.365944  10 C  s                20      1.311452   3 H  s         
+     9      1.125184   1 C  pz               15      0.816932   2 C  s         
+    22     -0.707287   4 H  s                50      0.694345  11 H  s         
+    52      0.683546  12 H  s                24     -0.643215   5 H  s         
+    18     -0.465367   2 C  pz               30      0.418386   6 C  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.125086D-01
+ Vector   24  Occ=0.000000D+00  E= 2.125108D-01
               MO Center=  8.6D-01, -5.2D-01,  4.1D-01, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.895835   6 C  s                37     -1.159539   8 H  s         
-    35     -1.054883   7 H  s                45     -0.796606  10 C  s         
-    20     -0.627550   3 H  s                 9     -0.618435   1 C  pz        
-    24      0.566085   5 H  s                22      0.506496   4 H  s         
-    52      0.473104  12 H  s                50      0.413705  11 H  s         
+    30      1.895853   6 C  s                37     -1.159533   8 H  s         
+    35     -1.054897   7 H  s                45     -0.796591  10 C  s         
+    20     -0.627588   3 H  s                 9     -0.618462   1 C  pz        
+    24      0.566105   5 H  s                22      0.506493   4 H  s         
+    52      0.473092  12 H  s                50      0.413696  11 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.518890D-01
+ Vector   25  Occ=0.000000D+00  E= 2.518918D-01
               MO Center=  2.5D-01,  1.8D-01,  2.5D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.059615  11 H  s                46      0.995779  10 C  px        
-    52     -0.957258  12 H  s                15      0.888158   2 C  s         
-    35     -0.852184   7 H  s                37      0.830730   8 H  s         
-     7     -0.770554   1 C  px               24      0.774297   5 H  s         
-    32     -0.690441   6 C  py               22     -0.615316   4 H  s         
+    50      1.059612  11 H  s                46      0.995770  10 C  px        
+    52     -0.957271  12 H  s                15      0.888054   2 C  s         
+    35     -0.852239   7 H  s                37      0.830795   8 H  s         
+     7     -0.770516   1 C  px               24      0.774280   5 H  s         
+    32     -0.690477   6 C  py               22     -0.615335   4 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.627329D-01
+ Vector   26  Occ=0.000000D+00  E= 2.627361D-01
               MO Center= -1.7D-01, -4.5D-01,  3.1D-01, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.731455   2 C  s                 6     -1.154135   1 C  s         
-    35      0.967859   7 H  s                 7     -0.899728   1 C  px        
-     8     -0.844601   1 C  py               45     -0.806793  10 C  s         
-    30     -0.778095   6 C  s                16     -0.725048   2 C  px        
-    31      0.721453   6 C  px               47      0.676554  10 C  py        
+    15      2.731564   2 C  s                 6     -1.154167   1 C  s         
+    35      0.967825   7 H  s                 7     -0.899774   1 C  px        
+     8     -0.844590   1 C  py               45     -0.806826  10 C  s         
+    30     -0.778147   6 C  s                16     -0.725038   2 C  px        
+    31      0.721457   6 C  px               47      0.676567  10 C  py        
 
- Vector   27  Occ=0.000000D+00  E= 3.738660D-01
+ Vector   27  Occ=0.000000D+00  E= 3.738677D-01
               MO Center=  4.0D-01,  3.5D-01, -4.7D-02, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.257717   2 C  s                16      1.988173   2 C  px        
-    45     -1.882001  10 C  s                47      1.778440  10 C  py        
-    17      1.681632   2 C  py               32     -1.441416   6 C  py        
-    30     -1.222620   6 C  s                 7      1.069327   1 C  px        
-     6      0.940432   1 C  s                35     -0.836361   7 H  s         
+    15      2.257633   2 C  s                16      1.988222   2 C  px        
+    45     -1.881982  10 C  s                47      1.778439  10 C  py        
+    17      1.681652   2 C  py               32     -1.441408   6 C  py        
+    30     -1.222623   6 C  s                 7      1.069375   1 C  px        
+     6      0.940489   1 C  s                35     -0.836360   7 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.291392D-01
+ Vector   28  Occ=0.000000D+00  E= 4.291412D-01
               MO Center=  7.5D-01, -1.4D-01,  1.1D-01, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.358285   2 C  py               30      2.281639   6 C  s         
-    31     -2.268042   6 C  px               16     -1.978109   2 C  px        
-    47      1.441665  10 C  py               45     -1.377910  10 C  s         
-    15     -0.867065   2 C  s                46      0.855922  10 C  px        
-    52     -0.840945  12 H  s                 8     -0.829653   1 C  py        
+    17      2.358273   2 C  py               30      2.281584   6 C  s         
+    31     -2.268037   6 C  px               16     -1.978092   2 C  px        
+    47      1.441677  10 C  py               45     -1.377882  10 C  s         
+    15     -0.867027   2 C  s                46      0.855940  10 C  px        
+    52     -0.840978  12 H  s                 8     -0.829666   1 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.460847D-01
+ Vector   29  Occ=0.000000D+00  E= 6.460849D-01
               MO Center= -5.0D-01, -1.1D-01,  1.3D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.627142   1 C  py                4     -0.466201   1 C  py        
-    46     -0.411589  10 C  px               23      0.401802   5 H  s         
-    43      0.361223  10 C  py               27     -0.351813   6 C  px        
-    21     -0.339952   4 H  s                42      0.334593  10 C  px        
-     9     -0.270270   1 C  pz               31      0.262428   6 C  px        
+     8      0.627145   1 C  py                4     -0.466204   1 C  py        
+    46     -0.411609  10 C  px               23      0.401799   5 H  s         
+    43      0.361228  10 C  py               27     -0.351810   6 C  px        
+    21     -0.339949   4 H  s                42      0.334592  10 C  px        
+     9     -0.270267   1 C  pz               31      0.262446   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.734116D-01
+              MO Center= -3.6D-01, -3.9D-01, -4.2D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.812545   1 C  px                3     -0.605412   1 C  px        
+     9     -0.562947   1 C  pz               46     -0.554861  10 C  px        
+    32     -0.524155   6 C  py               16      0.422977   2 C  px        
+    39      0.386982   9 H  s                47      0.358407  10 C  py        
+    28      0.345169   6 C  py               42      0.314994  10 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.112114D-01
+              MO Center= -6.6D-01, -3.6D-01,  2.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.758808   1 C  px                9      0.686403   1 C  pz        
+     8      0.610213   1 C  py                3     -0.472566   1 C  px        
+    15     -0.427387   2 C  s                19      0.418883   3 H  s         
+    14     -0.396839   2 C  pz               16      0.381031   2 C  px        
+     5     -0.374798   1 C  pz               44     -0.366778  10 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.464153D-01
+              MO Center=  1.7D-01,  2.3D-01, -3.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.927922   9 H  s                47      0.711034  10 C  py        
+    18      0.607979   2 C  pz                7     -0.580163   1 C  px        
+    16     -0.559367   2 C  px               14     -0.484707   2 C  pz        
+    43     -0.485665  10 C  py               31      0.467788   6 C  px        
+    38     -0.446980   9 H  s                15      0.373639   2 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.691170D-01
+              MO Center=  1.4D-01,  4.9D-01, -2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.775613  10 C  pz               44      0.762794  10 C  pz        
+     9      0.725984   1 C  pz               39     -0.662474   9 H  s         
+    38      0.420366   9 H  s                18     -0.353195   2 C  pz        
+    19      0.314267   3 H  s                36      0.309752   8 H  s         
+     8      0.293810   1 C  py                5     -0.279804   1 C  pz        
+
+ Vector   34  Occ=0.000000D+00  E= 7.945385D-01
+              MO Center=  4.6D-01,  1.4D-01, -7.7D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.777337   1 C  pz               16     -0.679727   2 C  px        
+    18     -0.680047   2 C  pz               48      0.587182  10 C  pz        
+    28      0.523754   6 C  py               32     -0.483251   6 C  py        
+    44     -0.466001  10 C  pz               30      0.413910   6 C  s         
+    51      0.329132  12 H  s                27     -0.323601   6 C  px        
+
+ Vector   35  Occ=0.000000D+00  E= 8.027158D-01
+              MO Center=  9.4D-01, -2.0D-01,  6.0D-03, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.021247   6 C  pz               29     -0.798069   6 C  pz        
+    18     -0.777123   2 C  pz               47      0.567275  10 C  py        
+    48      0.518808  10 C  pz               15      0.376102   2 C  s         
+    14      0.362265   2 C  pz               43     -0.330747  10 C  py        
+    44     -0.301593  10 C  pz               17     -0.269639   2 C  py        
+
+ Vector   36  Occ=0.000000D+00  E= 8.578237D-01
+              MO Center=  3.2D-01,  2.4D-01,  1.6D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.045827   2 C  py               47      0.987922  10 C  py        
+    18     -0.668651   2 C  pz               13     -0.610606   2 C  py        
+     7      0.476380   1 C  px               34      0.457413   7 H  s         
+    43     -0.409030  10 C  py               51     -0.408553  12 H  s         
+    49     -0.393075  11 H  s                14      0.380205   2 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.673607D-01
+              MO Center=  3.9D-01, -3.7D-01,  2.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.159523   2 C  px               31      0.806987   6 C  px        
+    12     -0.724114   2 C  px                7      0.683777   1 C  px        
+    27     -0.474261   6 C  px               36     -0.474162   8 H  s         
+     8      0.439263   1 C  py               33      0.422642   6 C  pz        
+    18     -0.392043   2 C  pz               32     -0.330750   6 C  py        
+
+ Vector   38  Occ=0.000000D+00  E= 9.216744D-01
+              MO Center= -2.9D-01, -1.7D-01, -1.4D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.869859   2 C  py                8     -1.411641   1 C  py        
+    45     -1.043433  10 C  s                30      0.967461   6 C  s         
+    22      0.752331   4 H  s                 7      0.710568   1 C  px        
+    50      0.589185  11 H  s                 4      0.584157   1 C  py        
+    24     -0.518661   5 H  s                39     -0.517045   9 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.530505D-01
+              MO Center= -1.9D-02, -2.1D-01, -1.7D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.430229   2 C  px               30     -1.042795   6 C  s         
+     8      1.024179   1 C  py               17     -0.822563   2 C  py        
+    46     -0.791682  10 C  px               24      0.701460   5 H  s         
+    45      0.677088  10 C  s                39     -0.632260   9 H  s         
+     7     -0.605299   1 C  px               52      0.555565  12 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 1.005129D+00
+              MO Center=  5.6D-02,  2.6D-01, -9.8D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.387944  10 C  px                9     -1.053057   1 C  pz        
+    52     -1.023891  12 H  s                16     -0.858373   2 C  px        
+    50      0.831776  11 H  s                20     -0.743546   3 H  s         
+     6     -0.721352   1 C  s                42     -0.691712  10 C  px        
+    18      0.680409   2 C  pz               37     -0.662188   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.051658D+00
+              MO Center= -5.2D-01, -1.2D-01, -2.6D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.087849   3 H  s                46      1.084190  10 C  px        
+    50      0.921948  11 H  s                16     -0.795602   2 C  px        
+    19     -0.715975   3 H  s                32      0.675718   6 C  py        
+     9      0.662066   1 C  pz                6     -0.655442   1 C  s         
+    17     -0.607927   2 C  py               52     -0.537417  12 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.067439D+00
+              MO Center=  2.1D-01, -3.8D-01,  3.5D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.291799   6 C  py               35      1.164836   7 H  s         
+    37     -1.058091   8 H  s                22      0.980367   4 H  s         
+    31      0.794064   6 C  px               46     -0.726428  10 C  px        
+     8     -0.671060   1 C  py               17     -0.655577   2 C  py        
+    50     -0.620020  11 H  s                52      0.610812  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.088953D+00
+              MO Center= -5.9D-01, -1.9D-01,  1.2D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.886749  10 C  px               21      0.875853   4 H  s         
+    22     -0.815165   4 H  s                37     -0.777919   8 H  s         
+    20      0.564863   3 H  s                31      0.556652   6 C  px        
+    52      0.554391  12 H  s                35      0.519896   7 H  s         
+    33     -0.508268   6 C  pz               32      0.495533   6 C  py        
+
+ Vector   44  Occ=0.000000D+00  E= 1.093399D+00
+              MO Center= -7.3D-01, -1.0D+00,  3.8D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      1.006612   5 H  s                24     -0.997578   5 H  s         
+    32     -0.640133   6 C  py               18      0.544410   2 C  pz        
+    20      0.502444   3 H  s                16      0.483958   2 C  px        
+    30     -0.433563   6 C  s                31     -0.396685   6 C  px        
+    19     -0.374706   3 H  s                 5     -0.316367   1 C  pz        
+
+ Vector   45  Occ=0.000000D+00  E= 1.137472D+00
+              MO Center=  1.0D+00,  7.0D-01, -9.8D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.377444   2 C  py               47      1.365756  10 C  py        
+    52     -0.946909  12 H  s                31     -0.888891   6 C  px        
+    37      0.811447   8 H  s                51      0.785532  12 H  s         
+    50     -0.779472  11 H  s                32      0.721766   6 C  py        
+    35      0.724533   7 H  s                36     -0.595166   8 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.153530D+00
+              MO Center= -4.7D-01, -2.5D-01,  1.5D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.921090   2 C  py                7      0.838276   1 C  px        
+    16      0.837305   2 C  px               24      0.814371   5 H  s         
+    22      0.673978   4 H  s                47      0.642829  10 C  py        
+     9     -0.582427   1 C  pz               50     -0.564722  11 H  s         
+    15      0.556164   2 C  s                35     -0.526870   7 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.224368D+00
+              MO Center=  1.4D-01,  1.8D-01, -8.1D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.540468   2 C  px               17     -2.154248   2 C  py        
+    30     -1.871914   6 C  s                46     -1.549579  10 C  px        
+    31      1.423619   6 C  px               45      1.273542  10 C  s         
+    18      0.853760   2 C  pz               49     -0.646202  11 H  s         
+    34      0.636947   7 H  s                51      0.525530  12 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.469141D+00
+              MO Center=  2.7D-01, -3.2D-01, -2.3D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.948601   2 C  px               17      2.319775   2 C  py        
+    45     -1.811302  10 C  s                 6      1.555670   1 C  s         
+    32     -1.506524   6 C  py               46     -1.055762  10 C  px        
+    18     -0.901214   2 C  pz               30     -0.879675   6 C  s         
+    31     -0.854425   6 C  px                7      0.829565   1 C  px        
+
+ Vector   49  Occ=0.000000D+00  E= 1.498676D+00
+              MO Center=  4.9D-01, -1.1D-01,  3.0D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.107378   6 C  s                 6      1.549795   1 C  s         
+    26     -1.204042   6 C  s                45      0.984068  10 C  s         
+    41     -0.977222  10 C  s                18     -0.941045   2 C  pz        
+    35     -0.690844   7 H  s                 2     -0.663570   1 C  s         
+    17      0.619361   2 C  py                9      0.502596   1 C  pz        
+
+ Vector   50  Occ=0.000000D+00  E= 1.668419D+00
+              MO Center=  5.7D-01,  5.6D-01, -3.3D-03, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      3.793298  10 C  s                30     -2.728609   6 C  s         
+    17     -1.829355   2 C  py               41     -1.541334  10 C  s         
+    26      1.181423   6 C  s                16      0.835718   2 C  px        
+    15     -0.772683   2 C  s                47     -0.774236  10 C  py        
+    31      0.628703   6 C  px               48      0.541229  10 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.886574D+00
+              MO Center= -3.1D-01, -3.6D-01,  6.0D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.103196   1 C  s                30     -2.883206   6 C  s         
+    16      2.680667   2 C  px               45     -2.594850  10 C  s         
+    15      2.422663   2 C  s                 2     -1.559238   1 C  s         
+    17      1.422699   2 C  py               32     -1.062757   6 C  py        
+    26      0.831002   6 C  s                11     -0.794105   2 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.079516D+00
+              MO Center= -2.1D-01, -2.9D-01, -9.3D-02, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.252777   2 C  s                 6     -3.280591   1 C  s         
+    30     -2.024556   6 C  s                11     -1.822952   2 C  s         
+    45     -1.266887  10 C  s                 2      1.187924   1 C  s         
+     7     -0.663353   1 C  px               32     -0.579828   6 C  py        
+    38     -0.496219   9 H  s                31      0.488236   6 C  px        
 
 
  center of mass
  --------------
- x =   0.09862061 y =  -0.12541164 z =   0.05071042
+ x =   0.09862126 y =  -0.12541330 z =   0.05070490
 
  moments of inertia (a.u.)
  ------------------
-         190.196742365966         -17.366002733184          -6.380864008783
-         -17.366002733184         220.919377448447          45.103608879749
-          -6.380864008783          45.103608879749         353.516396861063
+         190.195893914127         -17.366395253699          -6.380894136777
+         -17.366395253699         220.918584872263          45.102937239289
+          -6.380894136777          45.102937239289         353.515300744719
 
      Multipole analysis of the density
      ---------------------------------
@@ -13530,19 +21433,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.423098     -1.446056     -1.446056      2.469014
-     1   0 1 0      0.020511      2.183388      2.183388     -4.346265
-     1   0 0 1     -0.143211     -0.709776     -0.709776      1.276341
+     1   1 0 0     -0.423108     -1.446069     -1.446069      2.469030
+     1   0 1 0      0.020479      2.183393      2.183393     -4.346307
+     1   0 0 1     -0.143229     -0.709714     -0.709714      1.276200
 
-     2   2 0 0    -20.002688    -72.457324    -72.457324    124.911961
-     2   1 1 0      1.109719     -5.511184     -5.511184     12.132087
-     2   1 0 1     -0.568130     -1.952713     -1.952713      3.337295
-     2   0 2 0    -20.426449    -62.315530    -62.315530    104.204611
-     2   0 1 1      0.354539     14.053901     14.053901    -27.753263
-     2   0 0 2    -20.380830    -21.726524    -21.726524     23.072218
+     2   2 0 0    -20.002744    -72.457129    -72.457129    124.911513
+     2   1 1 0      1.109754     -5.511283     -5.511283     12.132320
+     2   1 0 1     -0.568157     -1.952732     -1.952732      3.337306
+     2   0 2 0    -20.426619    -62.315374    -62.315374    104.204128
+     2   0 1 1      0.354575     14.053705     14.053705    -27.752835
+     2   0 0 2    -20.380698    -21.726396    -21.726396     23.072094
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -13563,28 +21527,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.329963  -1.426664   0.291579   -0.000568  -0.003075  -0.009926
-   2 C       0.192675  -0.080559   0.097968   -0.010591   0.065399  -0.013406
-   3 H      -2.858146  -2.201411  -1.508876    0.004475   0.004559   0.012821
-   4 H      -3.812029  -0.152922   0.874084    0.007376  -0.008644  -0.003266
-   5 H      -2.257910  -2.960458   1.631898   -0.003368   0.007503  -0.006922
-   6 C       2.383522  -1.341531   0.589119   -0.025291   0.014958  -0.028193
-   7 H       2.430130  -2.877619   1.905750    0.002611   0.018299   0.007326
-   8 H       4.152305  -0.307839   0.448087   -0.000567  -0.000407  -0.000098
-   9 H       0.857429  -0.158863  -2.669362    0.022421  -0.049870  -0.027670
-  10 C       0.264528   2.403498  -0.717181   -0.012578  -0.047424   0.056498
-  11 H      -1.216565   3.677953  -0.171162    0.015409  -0.002811   0.015532
-  12 H       2.109225   3.306428  -0.802984    0.000671   0.001514  -0.002694
+   1 C      -2.329960  -1.426664   0.291571   -0.000566  -0.003074  -0.009927
+   2 C       0.192666  -0.080570   0.097943   -0.010598   0.065395  -0.013404
+   3 H      -2.858142  -2.201409  -1.508881    0.004476   0.004560   0.012821
+   4 H      -3.812019  -0.152921   0.874086    0.007377  -0.008645  -0.003266
+   5 H      -2.257902  -2.960453   1.631896   -0.003368   0.007503  -0.006922
+   6 C       2.383523  -1.341527   0.589114   -0.025285   0.014959  -0.028190
+   7 H       2.430119  -2.877590   1.905760    0.002611   0.018302   0.007324
+   8 H       4.152290  -0.307835   0.448089   -0.000571  -0.000410  -0.000098
+   9 H       0.857421  -0.158865  -2.669364    0.022420  -0.049867  -0.027672
+  10 C       0.264536   2.403497  -0.717171   -0.012571  -0.047419   0.056498
+  11 H      -1.216550   3.677939  -0.171139    0.015411  -0.002815   0.015531
+  12 H       2.109220   3.306411  -0.802986    0.000664   0.001511  -0.002695
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     6
- neb: final energy  -156.18475801796632     
+ neb: final energy  -156.18475626128500     
  neb: running bead                     7
 
                                  NWChem DFT Module
@@ -13594,6 +21558,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -13610,9 +21584,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -13641,7 +21615,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -13653,318 +21627,576 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:     87.4
-   Time prior to 1st pass:     87.4
+   Time after variat. SCF:     17.0
+   Time prior to 1st pass:     17.0
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 216103
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.958D+05 #integrals = 8.929D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1152461
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2163144017 -2.78D+02  1.16D-02  7.30D-02    87.9
- d= 0,ls=0.0,diis     2   -156.2416115728 -2.53D-02  4.77D-03  8.75D-03    88.3
- d= 0,ls=0.0,diis     3   -156.2404563374  1.16D-03  2.40D-03  2.15D-02    88.6
- d= 0,ls=0.0,diis     4   -156.2435157242 -3.06D-03  4.08D-04  1.42D-04    88.9
- d= 0,ls=0.0,diis     5   -156.2435457602 -3.00D-05  1.20D-04  1.66D-05    89.2
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2435487457 -2.99D-06  4.28D-05  2.77D-06    89.5
- d= 0,ls=0.0,diis     7   -156.2435491434 -3.98D-07  2.18D-05  1.71D-07    89.8
- d= 0,ls=0.0,diis     8   -156.2435491124  3.09D-08  1.12D-05  4.21D-07    90.0
- d= 0,ls=0.0,diis     9   -156.2435491767 -6.43D-08  1.76D-06  4.45D-09    90.4
+ d= 0,ls=0.0,diis     1   -156.2163101345 -2.78D+02  1.16D-02  7.30D-02    17.0
+ d= 0,ls=0.0,diis     2   -156.2416097433 -2.53D-02  4.77D-03  8.74D-03    17.1
+ d= 0,ls=0.0,diis     3   -156.2404547225  1.16D-03  2.40D-03  2.14D-02    17.1
+ d= 0,ls=0.0,diis     4   -156.2435133630 -3.06D-03  4.08D-04  1.42D-04    17.1
+ d= 0,ls=0.0,diis     5   -156.2435434113 -3.00D-05  1.19D-04  1.65D-05    17.2
+ d= 0,ls=0.0,diis     6   -156.2435463928 -2.98D-06  4.27D-05  2.76D-06    17.2
+ d= 0,ls=0.0,diis     7   -156.2435467899 -3.97D-07  1.22D-05  1.70D-07    17.3
+ d= 0,ls=0.0,diis     8   -156.2435468192 -2.93D-08  2.85D-06  3.20D-08    17.3
 
 
-         Total DFT energy =     -156.243549176697
-      One electron energy =     -448.769360339903
-           Coulomb energy =      195.627428517555
-    Exchange-Corr. energy =      -24.578674824755
- Nuclear repulsion energy =      121.477057470406
+         Total DFT energy =     -156.243546819200
+      One electron energy =     -448.769223089229
+           Coulomb energy =      195.627078221957
+    Exchange-Corr. energy =      -24.578642396183
+ Nuclear repulsion energy =      121.477240444256
 
- Numeric. integr. density =       32.000022983787
+ Numeric. integr. density =       32.000022982451
 
-     Total iterative time =      3.0s
+     Total iterative time =      0.3s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
+ Vector    1  Occ=2.000000D+00  E=-1.013920D+01
+              MO Center=  1.6D-01,  1.2D+00, -4.5D-01, r^2= 5.4D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.979544  10 C  s                10     -0.111522   2 C  s         
+    41      0.109045  10 C  s                45     -0.085592  10 C  s         
+    15      0.025821   2 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.013673D+01
+              MO Center=  1.2D-01, -6.0D-02,  5.9D-02, r^2= 5.4D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.979879   2 C  s                11      0.112239   2 C  s         
+    40      0.111795  10 C  s                15     -0.101164   2 C  s         
+    30      0.031631   6 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011305D+01
+              MO Center= -1.2D+00, -7.8D-01,  1.6D-01, r^2= 3.0D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.986163   1 C  s                 2      0.112780   1 C  s         
+     6     -0.096054   1 C  s         
+
  Vector    4  Occ=2.000000D+00  E=-1.007506D+01
               MO Center=  1.3D+00, -7.0D-01,  4.0D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985501   6 C  s         
+    25      0.985501   6 C  s                26      0.107083   6 C  s         
+    30     -0.081751   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.330608D-01
+ Vector    5  Occ=2.000000D+00  E=-8.330631D-01
               MO Center=  9.5D-02,  9.3D-02, -8.2D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.396105   2 C  s                45      0.241180  10 C  s         
-     6      0.183468   1 C  s                10     -0.170520   2 C  s         
-    11      0.167865   2 C  s         
+    15      0.396109   2 C  s                45      0.241172  10 C  s         
+     6      0.183469   1 C  s                10     -0.170521   2 C  s         
+    11      0.167866   2 C  s                30      0.134011   6 C  s         
+    41      0.119007  10 C  s                40     -0.117178  10 C  s         
+    26      0.091529   6 C  s                 2      0.087141   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.025529D-01
+ Vector    6  Occ=2.000000D+00  E=-7.025539D-01
               MO Center= -7.5D-01, -2.9D-01,  2.0D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.548380   1 C  s                45     -0.319250  10 C  s         
+     6      0.548379   1 C  s                45     -0.319244  10 C  s         
      1     -0.181385   1 C  s                 2      0.171979   1 C  s         
+    13     -0.117306   2 C  py               12     -0.109748   2 C  px        
+    40      0.110080  10 C  s                23      0.108904   5 H  s         
+    19      0.107211   3 H  s                41     -0.107531  10 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.675168D-01
+ Vector    7  Occ=2.000000D+00  E=-6.675196D-01
               MO Center=  6.0D-01, -9.3D-02,  1.7D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.417025   6 C  s                45     -0.341681  10 C  s         
+    30      0.417022   6 C  s                45     -0.341686  10 C  s         
     26      0.177011   6 C  s                25     -0.171227   6 C  s         
-    12      0.151439   2 C  px        
+    12      0.151439   2 C  px                6     -0.139621   1 C  s         
+    13     -0.139527   2 C  py               40      0.113808  10 C  s         
+    41     -0.113498  10 C  s                15      0.111100   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.306026D-01
+ Vector    8  Occ=2.000000D+00  E=-5.306045D-01
               MO Center=  2.7D-01,  3.5D-01, -1.2D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.451541   2 C  s                45     -0.292574  10 C  s         
-    30     -0.261366   6 C  s                43     -0.230509  10 C  py        
-     6     -0.167154   1 C  s         
+    15      0.451543   2 C  s                45     -0.292577  10 C  s         
+    30     -0.261360   6 C  s                43     -0.230504  10 C  py        
+     6     -0.167161   1 C  s                49     -0.130833  11 H  s         
+    51     -0.124347  12 H  s                 3      0.116594   1 C  px        
+    10     -0.110163   2 C  s                27     -0.109237   6 C  px        
 
- Vector    9  Occ=2.000000D+00  E=-4.745246D-01
+ Vector    9  Occ=2.000000D+00  E=-4.745260D-01
               MO Center= -1.3D-01,  2.3D-01, -1.4D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.209528  10 C  px               49     -0.157969  11 H  s         
-     3     -0.154535   1 C  px        
+    42      0.209519  10 C  px               49     -0.157968  11 H  s         
+     3     -0.154538   1 C  px               12      0.145549   2 C  px        
+    46      0.144477  10 C  px               16      0.136944   2 C  px        
+     6      0.133846   1 C  s                15     -0.128421   2 C  s         
+    14     -0.127254   2 C  pz               19      0.117949   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.503222D-01
+ Vector   10  Occ=2.000000D+00  E=-4.503246D-01
               MO Center=  3.5D-01, -1.8D-01,  1.7D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.231686   6 C  px               30      0.200852   6 C  s         
-    13      0.169679   2 C  py                4      0.163584   1 C  py        
-    42     -0.151994  10 C  px        
+    27      0.231689   6 C  px               30      0.200853   6 C  s         
+    13      0.169677   2 C  py                4      0.163582   1 C  py        
+    42     -0.152004  10 C  px               43     -0.140134  10 C  py        
+    36      0.138756   8 H  s                51     -0.131018  12 H  s         
+    12     -0.120055   2 C  px               23     -0.120158   5 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.302450D-01
+ Vector   11  Occ=2.000000D+00  E=-4.302468D-01
               MO Center= -5.6D-01, -4.0D-01,  4.8D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.242047   1 C  pz                9      0.183002   1 C  pz        
-    21      0.163223   4 H  s                28      0.160363   6 C  py        
+     5      0.242044   1 C  pz                9      0.182999   1 C  pz        
+    21      0.163223   4 H  s                28      0.160369   6 C  py        
+    19     -0.141739   3 H  s                22      0.137606   4 H  s         
+    13      0.134447   2 C  py                3     -0.130548   1 C  px        
+    20     -0.128721   3 H  s                14      0.113784   2 C  pz        
 
- Vector   12  Occ=2.000000D+00  E=-3.873068D-01
+ Vector   12  Occ=2.000000D+00  E=-3.873088D-01
               MO Center= -6.6D-02, -4.0D-01,  3.9D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.224484   1 C  pz               28     -0.202484   6 C  py        
-     9      0.181412   1 C  pz               19     -0.157903   3 H  s         
-    35      0.152164   7 H  s                12     -0.150455   2 C  px        
-    34      0.150667   7 H  s         
+     5      0.224485   1 C  pz               28     -0.202481   6 C  py        
+     9      0.181413   1 C  pz               19     -0.157905   3 H  s         
+    35      0.152161   7 H  s                12     -0.150455   2 C  px        
+    34      0.150666   7 H  s                20     -0.144966   3 H  s         
+    32     -0.131255   6 C  py               43     -0.130807  10 C  py        
 
- Vector   13  Occ=2.000000D+00  E=-3.744031D-01
+ Vector   13  Occ=2.000000D+00  E=-3.744030D-01
               MO Center= -4.8D-01, -1.8D-01,  1.6D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.292367   1 C  py                8      0.234359   1 C  py        
-    23     -0.202297   5 H  s                42      0.198357  10 C  px        
-    24     -0.190147   5 H  s                51      0.155807  12 H  s         
-    52      0.154743  12 H  s         
+     4      0.292370   1 C  py                8      0.234362   1 C  py        
+    23     -0.202303   5 H  s                42      0.198355  10 C  px        
+    24     -0.190153   5 H  s                51      0.155804  12 H  s         
+    52      0.154740  12 H  s                46      0.146214  10 C  px        
+    21      0.145440   4 H  s                13     -0.136345   2 C  py        
 
- Vector   14  Occ=2.000000D+00  E=-3.458139D-01
+ Vector   14  Occ=2.000000D+00  E=-3.458173D-01
               MO Center=  3.7D-01, -2.3D-01,  1.6D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.265687   1 C  px               12     -0.248178   2 C  px        
-    27      0.228605   6 C  px               37      0.208983   8 H  s         
-     7      0.207585   1 C  px               36      0.184010   8 H  s         
-    16     -0.175399   2 C  px        
+     3      0.265689   1 C  px               12     -0.248174   2 C  px        
+    27      0.228601   6 C  px               37      0.208982   8 H  s         
+     7      0.207583   1 C  px               36      0.184013   8 H  s         
+    16     -0.175396   2 C  px               31      0.146559   6 C  px        
+     6      0.136410   1 C  s                52      0.135415  12 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.368923D-01
+ Vector   15  Occ=2.000000D+00  E=-3.368921D-01
               MO Center=  1.4D-01,  1.2D-01, -1.9D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.228953   2 C  py               39     -0.210300   9 H  s         
-    44      0.203107  10 C  pz               48      0.179165  10 C  pz        
-    29      0.175847   6 C  pz               17      0.160798   2 C  py        
+    13      0.228954   2 C  py               39     -0.210304   9 H  s         
+    44      0.203105  10 C  pz               48      0.179164  10 C  pz        
+    29      0.175848   6 C  pz               17      0.160802   2 C  py        
+    33      0.143056   6 C  pz               50     -0.140750  11 H  s         
+    43     -0.138994  10 C  py                5     -0.138176   1 C  pz        
 
- Vector   16  Occ=2.000000D+00  E=-1.863258D-01
+ Vector   16  Occ=2.000000D+00  E=-1.863267D-01
               MO Center=  7.1D-01, -1.4D-01, -7.3D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.340540   6 C  pz               18      0.291790   2 C  pz        
-    29      0.282909   6 C  pz               48     -0.283683  10 C  pz        
-    39      0.257277   9 H  s                32      0.240552   6 C  py        
-    14      0.234838   2 C  pz               44     -0.226639  10 C  pz        
-    28      0.210585   6 C  py        
+    33      0.340533   6 C  pz               18      0.291787   2 C  pz        
+    29      0.282903   6 C  pz               48     -0.283690  10 C  pz        
+    39      0.257282   9 H  s                32      0.240556   6 C  py        
+    14      0.234837   2 C  pz               44     -0.226645  10 C  pz        
+    28      0.210588   6 C  py               15     -0.122299   2 C  s         
 
- Vector   17  Occ=0.000000D+00  E=-1.131180D-03
+ Vector   17  Occ=0.000000D+00  E=-1.134019D-03
               MO Center=  1.8D-01,  5.6D-01, -1.1D+00, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.998960   9 H  s                45     -0.593610  10 C  s         
-    48      0.553287  10 C  pz               44      0.297299  10 C  pz        
-    50      0.235133  11 H  s                38      0.233933   9 H  s         
-    20      0.184411   3 H  s                 6     -0.182580   1 C  s         
-    30     -0.150014   6 C  s         
+    39      0.998930   9 H  s                45     -0.593619  10 C  s         
+    48      0.553293  10 C  pz               44      0.297306  10 C  pz        
+    50      0.235143  11 H  s                38      0.233932   9 H  s         
+    20      0.184385   3 H  s                 6     -0.182571   1 C  s         
+    30     -0.150031   6 C  s                15     -0.145901   2 C  s         
 
- Vector   18  Occ=0.000000D+00  E= 4.149036D-02
+ Vector   18  Occ=0.000000D+00  E= 4.149045D-02
               MO Center=  4.4D-01, -3.3D-01,  1.8D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.696408   2 C  pz               33     -0.495488   6 C  pz        
-    20      0.393742   3 H  s                14      0.367011   2 C  pz        
-    39      0.313739   9 H  s                32     -0.307189   6 C  py        
-    45      0.288385  10 C  s                30      0.256107   6 C  s         
-    50     -0.248929  11 H  s                29     -0.242888   6 C  pz        
+    18      0.696425   2 C  pz               33     -0.495493   6 C  pz        
+    20      0.393762   3 H  s                14      0.367016   2 C  pz        
+    39      0.313836   9 H  s                32     -0.307193   6 C  py        
+    45      0.288335  10 C  s                30      0.256076   6 C  s         
+    50     -0.248907  11 H  s                29     -0.242884   6 C  pz        
 
- Vector   19  Occ=0.000000D+00  E= 1.333730D-01
+ Vector   19  Occ=0.000000D+00  E= 1.333743D-01
               MO Center=  1.4D-02,  4.7D-02,  1.4D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.395188   1 C  s                52     -0.986284  12 H  s         
-    24     -0.862499   5 H  s                45      0.798629  10 C  s         
-    22     -0.679109   4 H  s                37     -0.638457   8 H  s         
-    30      0.525628   6 C  s                47      0.497115  10 C  py        
-    20     -0.485084   3 H  s                31      0.461316   6 C  px        
+     6      1.395189   1 C  s                52     -0.986278  12 H  s         
+    24     -0.862512   5 H  s                45      0.798631  10 C  s         
+    22     -0.679107   4 H  s                37     -0.638464   8 H  s         
+    30      0.525645   6 C  s                47      0.497111  10 C  py        
+    20     -0.485090   3 H  s                31      0.461315   6 C  px        
 
- Vector   20  Occ=0.000000D+00  E= 1.637043D-01
+ Vector   20  Occ=0.000000D+00  E= 1.637049D-01
               MO Center= -4.0D-01,  7.9D-01, -2.6D-02, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.191932  11 H  s                22      0.882583   4 H  s         
-    46      0.869174  10 C  px               52     -0.857833  12 H  s         
-     7      0.751939   1 C  px               48     -0.368123  10 C  pz        
-    47     -0.358998  10 C  py               20      0.348522   3 H  s         
-    37     -0.346097   8 H  s                35      0.300143   7 H  s         
+    50      1.191947  11 H  s                22      0.882614   4 H  s         
+    46      0.869159  10 C  px               52     -0.857800  12 H  s         
+     7      0.751937   1 C  px               48     -0.368132  10 C  pz        
+    47     -0.359019  10 C  py               20      0.348513   3 H  s         
+    37     -0.346097   8 H  s                35      0.300067   7 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.736525D-01
+ Vector   21  Occ=0.000000D+00  E= 1.736521D-01
               MO Center= -2.8D-01, -8.2D-01,  5.8D-01, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.088159   5 H  s                 8      1.000898   1 C  py        
-    22     -0.916450   4 H  s                35      0.901965   7 H  s         
-    37     -0.674981   8 H  s                32      0.577975   6 C  py        
-    33     -0.391194   6 C  pz                4      0.267987   1 C  py        
-    47      0.260309  10 C  py               52     -0.257732  12 H  s         
+    24      1.088140   5 H  s                 8      1.000876   1 C  py        
+    22     -0.916389   4 H  s                35      0.901969   7 H  s         
+    37     -0.675023   8 H  s                32      0.577980   6 C  py        
+    33     -0.391199   6 C  pz                4      0.267984   1 C  py        
+    47      0.260303  10 C  py               52     -0.257792  12 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.834013D-01
+ Vector   22  Occ=0.000000D+00  E= 1.834002D-01
               MO Center= -7.0D-01,  3.3D-01, -1.7D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.769891   1 C  s                45     -1.306228  10 C  s         
-    50      1.116672  11 H  s                20     -0.990336   3 H  s         
-    52      0.724241  12 H  s                22     -0.706089   4 H  s         
-    24     -0.611028   5 H  s                47     -0.543313  10 C  py        
-    17      0.319923   2 C  py               48     -0.303249  10 C  pz        
+     6      1.769898   1 C  s                45     -1.306240  10 C  s         
+    50      1.116649  11 H  s                20     -0.990341   3 H  s         
+    52      0.724271  12 H  s                22     -0.706096   4 H  s         
+    24     -0.611011   5 H  s                47     -0.543303  10 C  py        
+    17      0.319929   2 C  py               48     -0.303244  10 C  pz        
 
- Vector   23  Occ=0.000000D+00  E= 2.059619D-01
+ Vector   23  Occ=0.000000D+00  E= 2.059629D-01
               MO Center=  9.5D-01, -1.6D-01,  2.1D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.643058   6 C  s                45     -1.309975  10 C  s         
-    37     -1.122155   8 H  s                35     -0.983164   7 H  s         
-    52      0.720889  12 H  s                20      0.692143   3 H  s         
-     6     -0.635472   1 C  s                15      0.622488   2 C  s         
-    50      0.573767  11 H  s                 9      0.456032   1 C  pz        
+    30      1.643001   6 C  s                45     -1.309997  10 C  s         
+    37     -1.122100   8 H  s                35     -0.983155   7 H  s         
+    52      0.720907  12 H  s                20      0.692246   3 H  s         
+     6     -0.635507   1 C  s                15      0.622604   2 C  s         
+    50      0.573735  11 H  s                 9      0.456125   1 C  pz        
 
- Vector   24  Occ=0.000000D+00  E= 2.116796D-01
+ Vector   24  Occ=0.000000D+00  E= 2.116803D-01
               MO Center= -8.2D-01, -8.6D-01, -4.2D-02, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.398876   3 H  s                 9      1.240823   1 C  pz        
-    30     -1.047330   6 C  s                22     -0.846784   4 H  s         
-    24     -0.813411   5 H  s                15      0.589269   2 C  s         
-    37      0.582523   8 H  s                35      0.491022   7 H  s         
-    18     -0.346916   2 C  pz                5      0.315784   1 C  pz        
+    20      1.398818   3 H  s                 9      1.240785   1 C  pz        
+    30     -1.047480   6 C  s                22     -0.846790   4 H  s         
+    24     -0.813402   5 H  s                15      0.589245   2 C  s         
+    37      0.582621   8 H  s                35      0.491102   7 H  s         
+    18     -0.346896   2 C  pz                5      0.315774   1 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.464051D-01
+ Vector   25  Occ=0.000000D+00  E= 2.464056D-01
               MO Center=  2.6D-01, -1.2D-01,  3.4D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35     -0.940036   7 H  s                46      0.901474  10 C  px        
-    50      0.904961  11 H  s                52     -0.898918  12 H  s         
-    24      0.892529   5 H  s                37      0.842129   8 H  s         
-     7     -0.744000   1 C  px               22     -0.669000   4 H  s         
-    32     -0.650768   6 C  py                6     -0.607224   1 C  s         
+    35     -0.940040   7 H  s                46      0.901473  10 C  px        
+    50      0.904938  11 H  s                52     -0.898941  12 H  s         
+    24      0.892529   5 H  s                37      0.842148   8 H  s         
+     7     -0.744006   1 C  px               22     -0.668987   4 H  s         
+    32     -0.650772   6 C  py                6     -0.607238   1 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.653206D-01
+ Vector   26  Occ=0.000000D+00  E= 2.653216D-01
               MO Center= -3.1D-01, -3.2D-01,  2.2D-01, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.880453   2 C  s                 6     -1.151254   1 C  s         
-     7     -0.946618   1 C  px               45     -0.899864  10 C  s         
-     8     -0.832032   1 C  py               47      0.831349  10 C  py        
-    30     -0.791096   6 C  s                35      0.783894   7 H  s         
-    16     -0.754139   2 C  px               31      0.607303   6 C  px        
+    15      2.880470   2 C  s                 6     -1.151224   1 C  s         
+     7     -0.946603   1 C  px               45     -0.899885  10 C  s         
+     8     -0.832030   1 C  py               47      0.831375  10 C  py        
+    30     -0.791146   6 C  s                35      0.783920   7 H  s         
+    16     -0.754115   2 C  px               31      0.607296   6 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.667441D-01
+ Vector   27  Occ=0.000000D+00  E= 3.667446D-01
               MO Center=  3.3D-01,  3.2D-01, -7.4D-02, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.975874   2 C  py               45     -1.909809  10 C  s         
-    47      1.795848  10 C  py               15      1.651727   2 C  s         
-    16      1.644247   2 C  px               32     -1.342839   6 C  py        
-     7      1.149534   1 C  px                6      1.017876   1 C  s         
-    35     -0.947069   7 H  s                37      0.947525   8 H  s         
+    17      1.975896   2 C  py               45     -1.909750  10 C  s         
+    47      1.795826  10 C  py               15      1.651599   2 C  s         
+    16      1.644247   2 C  px               32     -1.342851   6 C  py        
+     7      1.149578   1 C  px                6      1.017907   1 C  s         
+    35     -0.947107   7 H  s                37      0.947564   8 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.356218D-01
+ Vector   28  Occ=0.000000D+00  E= 4.356245D-01
               MO Center=  9.3D-01, -4.2D-01,  2.5D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.670430   6 C  s                31     -2.426122   6 C  px        
-    16     -2.369597   2 C  px               17      1.908782   2 C  py        
-    15     -1.722681   2 C  s                32      1.015337   6 C  py        
-    47      0.951095  10 C  py               18     -0.909625   2 C  pz        
-    46      0.900888  10 C  px               45     -0.875069  10 C  s         
+    30      2.670475   6 C  s                31     -2.426166   6 C  px        
+    16     -2.369642   2 C  px               17      1.908733   2 C  py        
+    15     -1.722789   2 C  s                32      1.015337   6 C  py        
+    47      0.951063  10 C  py               18     -0.909643   2 C  pz        
+    46      0.900886  10 C  px               45     -0.874999  10 C  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.436643D-01
+ Vector   29  Occ=0.000000D+00  E= 6.436642D-01
               MO Center= -5.3D-01,  2.1D-02, -7.0D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.615114   1 C  py               46     -0.546583  10 C  px        
-     4     -0.467096   1 C  py               42      0.413862  10 C  px        
-    23      0.397086   5 H  s                 9     -0.346578   1 C  pz        
-    43      0.333273  10 C  py               47     -0.302675  10 C  py        
-    27     -0.298146   6 C  px               21     -0.284766   4 H  s         
+     8      0.615089   1 C  py               46     -0.546561  10 C  px        
+     4     -0.467094   1 C  py               42      0.413858  10 C  px        
+    23      0.397081   5 H  s                 9     -0.346563   1 C  pz        
+    43      0.333277  10 C  py               47     -0.302687  10 C  py        
+    27     -0.298151   6 C  px               21     -0.284771   4 H  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.775612D-01
+              MO Center= -2.7D-01, -3.7D-01, -2.7D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.813199   1 C  px                3     -0.610091   1 C  px        
+    46     -0.541016  10 C  px               16      0.493058   2 C  px        
+    32     -0.472354   6 C  py                9     -0.446548   1 C  pz        
+    47      0.402141  10 C  py               39      0.370307   9 H  s         
+    43     -0.313152  10 C  py               28      0.303667   6 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.169572D-01
+              MO Center= -4.5D-01, -3.1D-01,  2.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.710459   1 C  px                8      0.626968   1 C  py        
+     9      0.585921   1 C  pz               16      0.476905   2 C  px        
+     3     -0.457517   1 C  px               48      0.431672  10 C  pz        
+    15     -0.425176   2 C  s                44     -0.412736  10 C  pz        
+    14     -0.376793   2 C  pz               19      0.370359   3 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.403107D-01
+              MO Center=  2.0D-02,  2.5D-01, -1.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.683853  10 C  py                9      0.635675   1 C  pz        
+    44      0.533993  10 C  pz               16     -0.514670   2 C  px        
+    48     -0.448221  10 C  pz               43     -0.430124  10 C  py        
+     7     -0.411861   1 C  px               15      0.397654   2 C  s         
+    29     -0.381320   6 C  pz               33      0.331078   6 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.714122D-01
+              MO Center=  2.7D-01,  4.4D-01, -5.2D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.100716   9 H  s                18      0.790044   2 C  pz        
+    38     -0.628047   9 H  s                48      0.577018  10 C  pz        
+     9     -0.549289   1 C  pz               47      0.485738  10 C  py        
+     7     -0.446589   1 C  px               31      0.417742   6 C  px        
+    14     -0.378463   2 C  pz               45      0.375388  10 C  s         
+
+ Vector   34  Occ=0.000000D+00  E= 7.915563D-01
+              MO Center=  5.6D-01,  3.2D-01, -1.8D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.949109   2 C  pz               33     -0.818891   6 C  pz        
+    47     -0.759748  10 C  py               48     -0.758886  10 C  pz        
+    29      0.608998   6 C  pz               44      0.573683  10 C  pz        
+    16      0.566896   2 C  px               30     -0.528670   6 C  s         
+     8      0.429010   1 C  py               15     -0.392932   2 C  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.032067D-01
+              MO Center=  5.6D-01, -2.9D-01,  1.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16     -0.792401   2 C  px                9      0.769132   1 C  pz        
+    30      0.610380   6 C  s                28      0.587914   6 C  py        
+    32     -0.546393   6 C  py               29      0.500037   6 C  pz        
+    33     -0.429972   6 C  pz               17      0.380482   2 C  py        
+    48      0.375810  10 C  pz               27     -0.372924   6 C  px        
+
+ Vector   36  Occ=0.000000D+00  E= 8.602575D-01
+              MO Center=  2.2D-01, -1.2D-01,  2.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.100231   2 C  py               47      0.903319  10 C  py        
+    18     -0.836444   2 C  pz                7      0.601219   1 C  px        
+    13     -0.588445   2 C  py               34      0.496206   7 H  s         
+    14      0.458579   2 C  pz               45     -0.406123  10 C  s         
+    39     -0.361091   9 H  s                31     -0.349738   6 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.699677D-01
+              MO Center=  7.0D-01, -4.2D-01,  3.2D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.927371   2 C  px                7      0.703009   1 C  px        
+    12     -0.686394   2 C  px               31      0.680220   6 C  px        
+    36     -0.585858   8 H  s                27     -0.444687   6 C  px        
+    33      0.396442   6 C  pz               34     -0.384066   7 H  s         
+    17      0.364153   2 C  py               32     -0.311962   6 C  py        
+
+ Vector   38  Occ=0.000000D+00  E= 9.081191D-01
+              MO Center= -3.4D-01, -1.3D-01, -1.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.698667   2 C  py                8     -1.312953   1 C  py        
+    30      0.832935   6 C  s                45     -0.770138  10 C  s         
+    16     -0.697259   2 C  px               22      0.674537   4 H  s         
+    50      0.612771  11 H  s                 7      0.595092   1 C  px        
+    48     -0.554731  10 C  pz                4      0.528287   1 C  py        
+
+ Vector   39  Occ=0.000000D+00  E= 9.724186D-01
+              MO Center=  3.0D-01,  2.0D-01, -2.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.330733   2 C  px               46     -1.064797  10 C  px        
+    52      0.859517  12 H  s                30     -0.841413   6 C  s         
+     8      0.744043   1 C  py                6      0.675220   1 C  s         
+    39     -0.641923   9 H  s                32     -0.596353   6 C  py        
+    37      0.572758   8 H  s                51     -0.524449  12 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 1.000762D+00
+              MO Center= -3.8D-01, -9.3D-02, -9.0D-02, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -1.196192  10 C  px                9      1.123656   1 C  pz        
+    17      0.922660   2 C  py               24     -0.905889   5 H  s         
+     8     -0.854480   1 C  py               45     -0.817927  10 C  s         
+    52      0.754172  12 H  s                20      0.708999   3 H  s         
+    50     -0.682886  11 H  s                18     -0.641483   2 C  pz        
+
+ Vector   41  Occ=0.000000D+00  E= 1.038760D+00
+              MO Center= -1.5D-01,  1.3D-01,  2.3D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.013929   6 C  py               50      0.909550  11 H  s         
+    16     -0.829326   2 C  px               46      0.798714  10 C  px        
+    35      0.697412   7 H  s                20      0.652623   3 H  s         
+     6     -0.609672   1 C  s                18     -0.604787   2 C  pz        
+    17     -0.599225   2 C  py               49     -0.587357  11 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.065732D+00
+              MO Center= -2.0D-01, -3.6D-01,  1.3D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.015761   4 H  s                32      0.998685   6 C  py        
+    37     -0.976082   8 H  s                35      0.904616   7 H  s         
+    46     -0.782680  10 C  px               20     -0.770918   3 H  s         
+     8     -0.727805   1 C  py               31      0.705994   6 C  px        
+    50     -0.678098  11 H  s                52      0.620308  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.085332D+00
+              MO Center= -1.1D-01, -3.4D-01,  9.6D-02, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      1.003383   8 H  s                20     -0.766122   3 H  s         
+    22      0.726667   4 H  s                35     -0.711336   7 H  s         
+    21     -0.707666   4 H  s                31     -0.687866   6 C  px        
+    32     -0.635541   6 C  py               52     -0.597824  12 H  s         
+    33      0.563916   6 C  pz               46      0.505943  10 C  px        
+
+ Vector   44  Occ=0.000000D+00  E= 1.094624D+00
+              MO Center= -7.4D-01, -8.2D-01,  2.5D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.931034   5 H  s                24     -0.845193   5 H  s         
+    46      0.608641  10 C  px               32     -0.506322   6 C  py        
+    20      0.501828   3 H  s                19     -0.423947   3 H  s         
+    21     -0.424631   4 H  s                18      0.384983   2 C  pz        
+    31     -0.358924   6 C  px               45      0.342637  10 C  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.139345D+00
+              MO Center=  7.0D-01,  6.8D-01, -6.5D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.572177   2 C  py               47      1.425128  10 C  py        
+    52     -0.976405  12 H  s                31     -0.924204   6 C  px        
+    50     -0.906417  11 H  s                35      0.786358   7 H  s         
+    37      0.647362   8 H  s                51      0.648320  12 H  s         
+    33     -0.625580   6 C  pz               32      0.589089   6 C  py        
+
+ Vector   46  Occ=0.000000D+00  E= 1.143923D+00
+              MO Center= -7.2D-01, -4.9D-01,  2.2D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.027743   5 H  s                 7      0.693906   1 C  px        
+    46      0.664077  10 C  px               22      0.629868   4 H  s         
+    23     -0.603955   5 H  s                35     -0.588652   7 H  s         
+     9     -0.578055   1 C  pz                8      0.512417   1 C  py        
+    49      0.508618  11 H  s                31      0.498993   6 C  px        
+
+ Vector   47  Occ=0.000000D+00  E= 1.221699D+00
+              MO Center=  2.5D-01,  3.5D-01, -1.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      3.218704   2 C  px               30     -1.979728   6 C  s         
+    46     -1.435780  10 C  px               31      1.222264   6 C  px        
+    17     -1.185971   2 C  py               45      1.026052  10 C  s         
+     6      0.961424   1 C  s                15      0.897279   2 C  s         
+    18      0.799921   2 C  pz               12     -0.677916   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.471938D+00
+              MO Center=  3.0D-01, -4.2D-01,  6.3D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.243979   2 C  px               30     -1.936355   6 C  s         
+    45     -1.884747  10 C  s                17      1.720338   2 C  py        
+    32     -1.226386   6 C  py               26      0.882926   6 C  s         
+     7      0.812135   1 C  px               37      0.770457   8 H  s         
+    31     -0.719509   6 C  px               11      0.704079   2 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.509281D+00
+              MO Center=  7.8D-01, -5.5D-01,  2.4D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.891653   2 C  py               30      2.312217   6 C  s         
+     6      1.789382   1 C  s                45     -1.726896  10 C  s         
+    18     -1.565852   2 C  pz               32     -1.372089   6 C  py        
+    31     -1.193383   6 C  px               26     -1.083921   6 C  s         
+    35     -0.987459   7 H  s                33      0.948915   6 C  pz        
+
+ Vector   50  Occ=0.000000D+00  E= 1.706870D+00
+              MO Center=  3.0D-01,  7.9D-01, -1.6D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      3.869712  10 C  s                15     -2.039555   2 C  s         
+    41     -1.726666  10 C  s                 6      1.274344   1 C  s         
+    17     -1.096505   2 C  py               30     -1.089080   6 C  s         
+    47     -0.759303  10 C  py               52     -0.656943  12 H  s         
+    26      0.642810   6 C  s                48      0.569543  10 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.853218D+00
+              MO Center=  1.2D-01, -3.3D-01,  1.0D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      3.411761   2 C  s                30     -3.410534   6 C  s         
+     6      2.966941   1 C  s                16      2.348050   2 C  px        
+    45     -2.225144  10 C  s                 2     -1.210073   1 C  s         
+    11     -1.194470   2 C  s                32     -1.151634   6 C  py        
+    17      1.045062   2 C  py               26      1.034809   6 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.051079D+00
+              MO Center= -4.8D-01, -3.6D-01, -6.3D-02, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.227013   1 C  s                15     -3.862204   2 C  s         
+    30      1.522928   6 C  s                 2     -1.501480   1 C  s         
+    11      1.414343   2 C  s                17      1.042455   2 C  py        
+     7      0.825844   1 C  px               16      0.750081   2 C  px        
+    45     -0.635835  10 C  s                41      0.603237  10 C  s         
 
 
  center of mass
  --------------
- x =   0.11751218 y =  -0.16001579 z =   0.06206653
+ x =   0.11751590 y =  -0.16001799 z =   0.06206130
 
  moments of inertia (a.u.)
  ------------------
-         193.959638685148         -19.918812201504         -11.361205085394
-         -19.918812201504         226.592143307982          54.233255408283
-         -11.361205085394          54.233255408283         347.956297653883
+         193.959253592538         -19.919095921467         -11.361730386998
+         -19.919095921467         226.591500949303          54.232900177587
+         -11.361730386998          54.232900177587         347.955103188917
 
      Multipole analysis of the density
      ---------------------------------
@@ -13973,19 +22205,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.329463     -1.640117     -1.640117      2.950771
-     1   0 1 0      0.191754      2.710232      2.710232     -5.228710
-     1   0 0 1     -0.078538     -0.822236     -0.822236      1.565934
+     1   1 0 0     -0.329454     -1.640159     -1.640159      2.950865
+     1   0 1 0      0.191738      2.710252      2.710252     -5.228766
+     1   0 0 1     -0.078522     -0.822162     -0.822162      1.565801
 
-     2   2 0 0    -19.792457    -71.766295    -71.766295    123.740134
-     2   1 1 0      0.836232     -6.374576     -6.374576     13.585385
-     2   1 0 1     -0.388325     -3.442482     -3.442482      6.496640
-     2   0 2 0    -19.547348    -61.041686    -61.041686    102.536024
-     2   0 1 1      0.096886     16.888347     16.888347    -33.679809
-     2   0 0 2    -20.928639    -24.320226    -24.320226     27.711813
+     2   2 0 0    -19.792323    -71.765989    -71.765989    123.739655
+     2   1 1 0      0.836210     -6.374659     -6.374659     13.585528
+     2   1 0 1     -0.388350     -3.442625     -3.442625      6.496901
+     2   0 2 0    -19.547304    -61.041510    -61.041510    102.535716
+     2   0 1 1      0.096912     16.888211     16.888211    -33.679511
+     2   0 0 2    -20.928578    -24.320226    -24.320226     27.711874
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -14006,28 +22299,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.304363  -1.471350   0.305782   -0.003871  -0.005068  -0.007779
-   2 C       0.228709  -0.145457   0.125294   -0.016676   0.058255  -0.066150
-   3 H      -2.878939  -2.163359  -1.519705    0.004360   0.003802   0.013377
-   4 H      -3.761319  -0.199961   0.966273    0.007329  -0.007486  -0.003363
-   5 H      -2.226646  -3.059758   1.583897   -0.003011   0.007236  -0.005575
-   6 C       2.386908  -1.330768   0.758623   -0.005516  -0.002079  -0.024314
-   7 H       2.407388  -2.921932   2.010053    0.001418   0.017322   0.007192
-   8 H       4.169529  -0.323294   0.616398   -0.001351  -0.000238   0.000086
-   9 H       0.588226   0.326161  -2.818519    0.025438  -0.081098  -0.005618
-  10 C       0.295860   2.325831  -0.870296   -0.024913   0.008349   0.075425
-  11 H      -1.142260   3.630469  -0.250850    0.016631  -0.000757   0.020677
-  12 H       2.152108   3.213431  -0.938031    0.000162   0.001762  -0.003956
+   1 C      -2.304355  -1.471349   0.305772   -0.003869  -0.005066  -0.007781
+   2 C       0.228717  -0.145480   0.125266   -0.016671   0.058243  -0.066149
+   3 H      -2.878944  -2.163356  -1.519710    0.004361   0.003802   0.013377
+   4 H      -3.761309  -0.199962   0.966280    0.007327  -0.007485  -0.003362
+   5 H      -2.226640  -3.059756   1.583889   -0.003012   0.007236  -0.005575
+   6 C       2.386907  -1.330758   0.758633   -0.005516  -0.002075  -0.024312
+   7 H       2.407378  -2.921909   2.010055    0.001418   0.017327   0.007189
+   8 H       4.169516  -0.323294   0.616409   -0.001356  -0.000241   0.000086
+   9 H       0.588214   0.326151  -2.818527    0.025437  -0.081097  -0.005618
+  10 C       0.295864   2.325831  -0.870294   -0.024906   0.008350   0.075423
+  11 H      -1.142252   3.630474  -0.250812    0.016629  -0.000754   0.020678
+  12 H       2.152105   3.213421  -0.938043    0.000159   0.001760  -0.003956
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     7
- neb: final energy  -156.24354917669712     
+ neb: final energy  -156.24354681919954     
  neb: running bead                     8
 
                                  NWChem DFT Module
@@ -14037,6 +22330,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -14053,9 +22356,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -14084,7 +22387,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -14096,316 +22399,576 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:     91.0
-   Time prior to 1st pass:     91.0
+   Time after variat. SCF:     17.6
+   Time prior to 1st pass:     17.6
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 216103
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.942D+05 #integrals = 8.898D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1152461
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2946661608 -2.77D+02  7.38D-03  6.98D-02    91.8
- d= 0,ls=0.0,diis     2   -156.3100316650 -1.54D-02  2.75D-03  7.62D-03    92.1
- d= 0,ls=0.0,diis     3   -156.3102499347 -2.18D-04  1.22D-03  6.64D-03    92.4
- d= 0,ls=0.0,diis     4   -156.3110989364 -8.49D-04  2.55D-04  1.81D-04    92.7
- d= 0,ls=0.0,diis     5   -156.3111156149 -1.67D-05  1.31D-04  5.04D-05    93.0
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3111226034 -6.99D-06  2.48D-05  1.33D-06    93.3
- d= 0,ls=0.0,diis     7   -156.3111228191 -2.16D-07  6.84D-06  3.75D-08    93.6
+ d= 0,ls=0.0,diis     1   -156.2946632701 -2.77D+02  7.38D-03  6.98D-02    17.6
+ d= 0,ls=0.0,diis     2   -156.3100297488 -1.54D-02  2.75D-03  7.61D-03    17.6
+ d= 0,ls=0.0,diis     3   -156.3102480864 -2.18D-04  1.22D-03  6.64D-03    17.7
+ d= 0,ls=0.0,diis     4   -156.3110967039 -8.49D-04  2.55D-04  1.81D-04    17.7
+ d= 0,ls=0.0,diis     5   -156.3111133221 -1.66D-05  1.31D-04  5.04D-05    17.8
+ d= 0,ls=0.0,diis     6   -156.3111203103 -6.99D-06  2.48D-05  1.33D-06    17.8
+ d= 0,ls=0.0,diis     7   -156.3111205262 -2.16D-07  3.90D-06  3.75D-08    17.8
 
 
-         Total DFT energy =     -156.311122819137
-      One electron energy =     -448.005907327522
-           Coulomb energy =      195.262671679442
-    Exchange-Corr. energy =      -24.597566244684
- Nuclear repulsion energy =      121.029679073628
+         Total DFT energy =     -156.311120526198
+      One electron energy =     -448.006084804151
+           Coulomb energy =      195.262764415434
+    Exchange-Corr. energy =      -24.597568650748
+ Nuclear repulsion energy =      121.029768513267
 
- Numeric. integr. density =       31.999981958243
+ Numeric. integr. density =       31.999981961816
 
-     Total iterative time =      2.6s
+     Total iterative time =      0.3s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.008693D+01
+ Vector    1  Occ=2.000000D+00  E=-1.012869D+01
+              MO Center=  1.4D-01,  1.5D-02,  1.9D-02, r^2= 2.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.936839   2 C  s                40     -0.307124  10 C  s         
+    11      0.105946   2 C  s                15     -0.098301   2 C  s         
+    45      0.043153  10 C  s                41     -0.035471  10 C  s         
+    30      0.030110   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.012769D+01
+              MO Center=  1.7D-01,  1.1D+00, -4.8D-01, r^2= 2.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.937039  10 C  s                10      0.306961   2 C  s         
+    41      0.105808  10 C  s                45     -0.081337  10 C  s         
+    11      0.033893   2 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011157D+01
+              MO Center= -1.2D+00, -8.0D-01,  1.7D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.985958   1 C  s                 2      0.112720   1 C  s         
+     6     -0.095900   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.008690D+01
               MO Center=  1.3D+00, -7.0D-01,  4.9D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985406   6 C  s         
+    25      0.985406   6 C  s                26      0.106802   6 C  s         
+    30     -0.081615   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.219970D-01
+ Vector    5  Occ=2.000000D+00  E=-8.220065D-01
               MO Center=  1.1D-01,  3.1D-02, -5.2D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.354767   2 C  s                45      0.262915  10 C  s         
-     6      0.197699   1 C  s                11      0.169445   2 C  s         
-    10     -0.166139   2 C  s                30      0.162623   6 C  s         
+    15      0.354783   2 C  s                45      0.262929  10 C  s         
+     6      0.197671   1 C  s                11      0.169452   2 C  s         
+    10     -0.166143   2 C  s                30      0.162607   6 C  s         
+    40     -0.114873  10 C  s                41      0.113893  10 C  s         
+    26      0.099249   6 C  s                 2      0.090469   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.983841D-01
+ Vector    6  Occ=2.000000D+00  E=-6.983846D-01
               MO Center= -6.8D-01, -2.3D-01, -2.7D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.537468   1 C  s                45     -0.363810  10 C  s         
-     1     -0.175899   1 C  s                 2      0.166125   1 C  s         
+     6      0.537430   1 C  s                45     -0.363872  10 C  s         
+     1     -0.175889   1 C  s                 2      0.166114   1 C  s         
+    40      0.120161  10 C  s                13     -0.115174   2 C  py        
+    41     -0.114250  10 C  s                23      0.106414   5 H  s         
+    19      0.102620   3 H  s                12     -0.101541   2 C  px        
 
- Vector    7  Occ=2.000000D+00  E=-6.730249D-01
+ Vector    7  Occ=2.000000D+00  E=-6.730269D-01
               MO Center=  5.9D-01, -1.6D-01,  1.8D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.422678   6 C  s                45     -0.332601  10 C  s         
-    26      0.179476   6 C  s                 6     -0.172276   1 C  s         
-    25     -0.171947   6 C  s                12      0.152609   2 C  px        
+    30      0.422659   6 C  s                45     -0.332535  10 C  s         
+    26      0.179475   6 C  s                 6     -0.172381   1 C  s         
+    25     -0.171947   6 C  s                12      0.152641   2 C  px        
+    13     -0.120879   2 C  py               40      0.109168  10 C  s         
+    41     -0.106397  10 C  s                34      0.104300   7 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.226685D-01
+ Vector    8  Occ=2.000000D+00  E=-5.226725D-01
               MO Center=  3.2D-01,  1.2D-01,  6.9D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.459920   2 C  s                45     -0.262760  10 C  s         
-    30     -0.252540   6 C  s                43     -0.204935  10 C  py        
-     6     -0.175497   1 C  s         
+    15      0.459908   2 C  s                45     -0.262756  10 C  s         
+    30     -0.252542   6 C  s                43     -0.204963  10 C  py        
+     6     -0.175509   1 C  s                27     -0.144464   6 C  px        
+     3      0.136396   1 C  px               10     -0.122461   2 C  s         
+    11      0.121064   2 C  s                51     -0.117658  12 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.666745D-01
+ Vector    9  Occ=2.000000D+00  E=-4.666802D-01
               MO Center= -6.0D-02,  3.0D-01, -1.7D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    49     -0.175394  11 H  s                43     -0.169859  10 C  py        
-    42      0.167436  10 C  px        
+    49     -0.175404  11 H  s                43     -0.169853  10 C  py        
+    42      0.167463  10 C  px                3     -0.137811   1 C  px        
+    14     -0.138400   2 C  pz               50     -0.127202  11 H  s         
+    46      0.118260  10 C  px               19      0.117134   3 H  s         
+    47     -0.117640  10 C  py               12      0.116295   2 C  px        
 
- Vector   10  Occ=2.000000D+00  E=-4.500959D-01
+ Vector   10  Occ=2.000000D+00  E=-4.500981D-01
               MO Center=  3.6D-01, -1.5D-01,  1.5D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.212998   6 C  px               42     -0.183663  10 C  px        
-    30      0.181281   6 C  s                 4      0.174118   1 C  py        
-    12     -0.170143   2 C  px        
+    27      0.213019   6 C  px               42     -0.183664  10 C  px        
+    30      0.181326   6 C  s                 4      0.174085   1 C  py        
+    12     -0.170129   2 C  px               51     -0.143738  12 H  s         
+    46     -0.132652  10 C  px               23     -0.131501   5 H  s         
+    16     -0.126752   2 C  px               13      0.125915   2 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.317905D-01
+ Vector   11  Occ=2.000000D+00  E=-4.317907D-01
               MO Center= -1.8D-01, -3.4D-01,  1.0D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.204096   6 C  py               21      0.166564   4 H  s         
-     5      0.155318   1 C  pz               44      0.153511  10 C  pz        
-     3     -0.152625   1 C  px        
+    28      0.204094   6 C  py               21      0.166557   4 H  s         
+     5      0.155296   1 C  pz               44      0.153528  10 C  pz        
+     3     -0.152636   1 C  px               13      0.145227   2 C  py        
+    22      0.142585   4 H  s                32      0.131171   6 C  py        
+    34     -0.130753   7 H  s                 4      0.125687   1 C  py        
 
- Vector   12  Occ=2.000000D+00  E=-3.948332D-01
+ Vector   12  Occ=2.000000D+00  E=-3.948309D-01
               MO Center= -5.4D-01, -3.3D-01, -1.2D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.285777   1 C  pz                9      0.227263   1 C  pz        
-    19     -0.200029   3 H  s                20     -0.181229   3 H  s         
+     5      0.285783   1 C  pz                9      0.227274   1 C  pz        
+    19     -0.200040   3 H  s                20     -0.181238   3 H  s         
+    28     -0.136945   6 C  py               43     -0.136370  10 C  py        
+    49     -0.127970  11 H  s                44     -0.123161  10 C  pz        
+    47     -0.123497  10 C  py               38      0.109469   9 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.717006D-01
+ Vector   13  Occ=2.000000D+00  E=-3.716998D-01
               MO Center= -4.6D-01, -3.6D-01,  2.1D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.268766   1 C  py                8      0.217979   1 C  py        
-    23     -0.213255   5 H  s                24     -0.201298   5 H  s         
-    42      0.177389  10 C  px        
+     4      0.268795   1 C  py                8      0.217999   1 C  py        
+    23     -0.213279   5 H  s                24     -0.201326   5 H  s         
+    42      0.177390  10 C  px               21      0.143736   4 H  s         
+    27     -0.144394   6 C  px               51      0.138657  12 H  s         
+    22      0.136350   4 H  s                52      0.136691  12 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.469971D-01
+ Vector   14  Occ=2.000000D+00  E=-3.470007D-01
               MO Center=  1.9D-01, -2.2D-02,  4.2D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.268774   1 C  px               12     -0.265832   2 C  px        
-    27      0.212984   6 C  px                7      0.209328   1 C  px        
-    16     -0.176132   2 C  px               37      0.176977   8 H  s         
-    42      0.170125  10 C  px               52      0.169527  12 H  s         
-    36      0.150668   8 H  s         
+     3      0.268770   1 C  px               12     -0.265842   2 C  px        
+    27      0.213009   6 C  px                7      0.209323   1 C  px        
+    16     -0.176138   2 C  px               37      0.176982   8 H  s         
+    42      0.170117  10 C  px               52      0.169503  12 H  s         
+    36      0.150676   8 H  s                51      0.144723  12 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.304745D-01
+ Vector   15  Occ=2.000000D+00  E=-3.304778D-01
               MO Center=  2.8D-01,  1.8D-01, -1.5D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.257663   2 C  py               44      0.234440  10 C  pz        
-    48      0.198892  10 C  pz               17      0.190144   2 C  py        
-    39     -0.188079   9 H  s                29      0.170419   6 C  pz        
-    35      0.155485   7 H  s                43     -0.150680  10 C  py        
+    13      0.257659   2 C  py               44      0.234429  10 C  pz        
+    48      0.198887  10 C  pz               17      0.190136   2 C  py        
+    39     -0.188053   9 H  s                29      0.170416   6 C  pz        
+    35      0.155503   7 H  s                43     -0.150679  10 C  py        
+    33      0.139806   6 C  pz               34      0.139800   7 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.172779D-01
+ Vector   16  Occ=2.000000D+00  E=-2.172790D-01
               MO Center=  6.6D-01, -2.7D-01,  5.8D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.314024   6 C  pz               18      0.311634   2 C  pz        
-    14      0.279814   2 C  pz               29      0.276715   6 C  pz        
-    32      0.227452   6 C  py               39      0.215739   9 H  s         
-    28      0.210292   6 C  py               48     -0.176082  10 C  pz        
-    44     -0.169385  10 C  pz        
+    33      0.314001   6 C  pz               18      0.311652   2 C  pz        
+    14      0.279831   2 C  pz               29      0.276698   6 C  pz        
+    32      0.227444   6 C  py               39      0.215739   9 H  s         
+    28      0.210286   6 C  py               48     -0.176091  10 C  pz        
+    44     -0.169391  10 C  pz               38      0.117951   9 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 4.206878D-02
+ Vector   17  Occ=0.000000D+00  E= 4.206979D-02
               MO Center=  4.8D-01, -3.9D-01,  9.0D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.639688   2 C  pz               33     -0.516848   6 C  pz        
-    20      0.383714   3 H  s                39      0.370991   9 H  s         
-    14      0.356504   2 C  pz               32     -0.337562   6 C  py        
-    29     -0.260483   6 C  pz               17      0.210639   2 C  py        
-    50     -0.206911  11 H  s                22     -0.176883   4 H  s         
+    18      0.639684   2 C  pz               33     -0.516878   6 C  pz        
+    20      0.383659   3 H  s                39      0.370877   9 H  s         
+    14      0.356504   2 C  pz               32     -0.337584   6 C  py        
+    29     -0.260501   6 C  pz               17      0.210629   2 C  py        
+    50     -0.206971  11 H  s                22     -0.176910   4 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 7.082398D-02
+ Vector   18  Occ=0.000000D+00  E= 7.081558D-02
               MO Center= -1.1D-02,  6.6D-01, -1.1D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.135280   9 H  s                45     -0.997387  10 C  s         
-    48      0.639739  10 C  pz               50      0.482200  11 H  s         
-     6     -0.417564   1 C  s                20      0.309248   3 H  s         
-    22      0.303989   4 H  s                44      0.260090  10 C  pz        
-    30     -0.255250   6 C  s                 7      0.231632   1 C  px        
+    39      1.135310   9 H  s                45     -0.997345  10 C  s         
+    48      0.639722  10 C  pz               50      0.482209  11 H  s         
+     6     -0.417495   1 C  s                20      0.309244   3 H  s         
+    22      0.303929   4 H  s                44      0.260087  10 C  pz        
+    30     -0.255184   6 C  s                 7      0.231609   1 C  px        
 
- Vector   19  Occ=0.000000D+00  E= 1.361788D-01
-              MO Center=  2.5D-01, -8.5D-02,  1.4D-01, r^2= 6.1D+00
+ Vector   19  Occ=0.000000D+00  E= 1.361791D-01
+              MO Center=  2.5D-01, -8.4D-02,  1.4D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.252364   1 C  s                52     -1.016239  12 H  s         
-    24     -0.950462   5 H  s                37     -0.669778   8 H  s         
-    30      0.583964   6 C  s                45      0.579370  10 C  s         
-    46      0.506761  10 C  px               31      0.478843   6 C  px        
-    35     -0.468465   7 H  s                22     -0.459318   4 H  s         
+     6      1.252337   1 C  s                52     -1.016383  12 H  s         
+    24     -0.950425   5 H  s                37     -0.669715   8 H  s         
+    30      0.583875   6 C  s                45      0.579577  10 C  s         
+    46      0.506796  10 C  px               31      0.478817   6 C  px        
+    35     -0.468393   7 H  s                22     -0.459359   4 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.699822D-01
-              MO Center=  1.0D-01,  4.0D-01,  2.9D-03, r^2= 5.5D+00
+ Vector   20  Occ=0.000000D+00  E= 1.699796D-01
+              MO Center=  9.9D-02,  4.1D-01,  2.4D-03, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.958237  11 H  s                52     -0.869922  12 H  s         
-    46      0.764768  10 C  px               35      0.668935   7 H  s         
-     7      0.657653   1 C  px               22      0.632884   4 H  s         
-    37     -0.598396   8 H  s                 6     -0.533769   1 C  s         
-    48     -0.504786  10 C  pz               39     -0.434200   9 H  s         
+    50      0.958978  11 H  s                52     -0.869819  12 H  s         
+    46      0.765001  10 C  px               35      0.668151   7 H  s         
+     7      0.657890   1 C  px               22      0.633927   4 H  s         
+    37     -0.597703   8 H  s                 6     -0.534035   1 C  s         
+    48     -0.505044  10 C  pz               39     -0.434573   9 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.724101D-01
+ Vector   21  Occ=0.000000D+00  E= 1.724105D-01
               MO Center= -7.0D-01, -5.8D-01,  4.7D-01, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.251537   4 H  s                 8     -0.923661   1 C  py        
-    24     -0.859514   5 H  s                35     -0.767720   7 H  s         
-     6     -0.711233   1 C  s                37      0.559623   8 H  s         
-    32     -0.520648   6 C  py               47     -0.398050  10 C  py        
-    39     -0.324106   9 H  s                 7      0.319253   1 C  px        
+    22      1.250905   4 H  s                 8     -0.923828   1 C  py        
+    24     -0.859834   5 H  s                35     -0.768350   7 H  s         
+     6     -0.710626   1 C  s                37      0.560183   8 H  s         
+    32     -0.520983   6 C  py               47     -0.397897  10 C  py        
+    39     -0.323671   9 H  s                 7      0.318577   1 C  px        
 
- Vector   22  Occ=0.000000D+00  E= 1.849665D-01
+ Vector   22  Occ=0.000000D+00  E= 1.849615D-01
               MO Center= -6.4D-01,  3.3D-01, -2.0D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.619207   1 C  s                50      1.260232  11 H  s         
-    45     -1.157523  10 C  s                20     -0.996433   3 H  s         
-    24     -0.682411   5 H  s                47     -0.648023  10 C  py        
-    52      0.556595  12 H  s                22     -0.426412   4 H  s         
-    48     -0.389621  10 C  pz               30     -0.386597   6 C  s         
+     6      1.619276   1 C  s                50      1.260182  11 H  s         
+    45     -1.158023  10 C  s                20     -0.996245   3 H  s         
+    24     -0.682493   5 H  s                47     -0.647964  10 C  py        
+    52      0.557120  12 H  s                22     -0.426899   4 H  s         
+    48     -0.389595  10 C  pz               30     -0.385954   6 C  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.019761D-01
+ Vector   23  Occ=0.000000D+00  E= 2.019800D-01
               MO Center=  1.3D+00, -1.4D-01,  4.2D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.834762   6 C  s                45     -1.247910  10 C  s         
-    37     -1.197018   8 H  s                35     -1.042994   7 H  s         
-    52      0.778042  12 H  s                 6     -0.567321   1 C  s         
-    50      0.558748  11 H  s                31      0.376425   6 C  px        
-    16     -0.346740   2 C  px               15      0.334114   2 C  s         
+    30      1.834839   6 C  s                45     -1.247654  10 C  s         
+    37     -1.197105   8 H  s                35     -1.043103   7 H  s         
+    52      0.777838  12 H  s                 6     -0.567861   1 C  s         
+    50      0.558341  11 H  s                31      0.376536   6 C  px        
+    16     -0.346832   2 C  px               15      0.334594   2 C  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.102439D-01
+ Vector   24  Occ=0.000000D+00  E= 2.102469D-01
               MO Center= -1.2D+00, -6.9D-01, -2.3D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.494925   3 H  s                 9      1.294853   1 C  pz        
-    22     -0.919341   4 H  s                24     -0.712589   5 H  s         
-    15      0.609717   2 C  s                45     -0.534897  10 C  s         
-    30     -0.433546   6 C  s                50      0.382033  11 H  s         
-    18     -0.378228   2 C  pz                5      0.334104   1 C  pz        
+    20      1.495094   3 H  s                 9      1.294913   1 C  pz        
+    22     -0.919268   4 H  s                24     -0.712521   5 H  s         
+    15      0.609737   2 C  s                45     -0.534315  10 C  s         
+    30     -0.434028   6 C  s                50      0.381617  11 H  s         
+    18     -0.378221   2 C  pz                5      0.334108   1 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.412236D-01
+ Vector   25  Occ=0.000000D+00  E= 2.412232D-01
               MO Center=  1.8D-01, -2.0D-01,  3.5D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.997107   5 H  s                35     -0.921576   7 H  s         
-    52     -0.904708  12 H  s                46      0.869807  10 C  px        
-    50      0.846842  11 H  s                37      0.766292   8 H  s         
-    22     -0.692069   4 H  s                 7     -0.663321   1 C  px        
-     8      0.572585   1 C  py               32     -0.574106   6 C  py        
+    24      0.997154   5 H  s                35     -0.921579   7 H  s         
+    52     -0.904675  12 H  s                46      0.869738  10 C  px        
+    50      0.846665  11 H  s                37      0.766324   8 H  s         
+    22     -0.692040   4 H  s                 7     -0.663457   1 C  px        
+     8      0.572526   1 C  py               32     -0.574090   6 C  py        
 
- Vector   26  Occ=0.000000D+00  E= 2.642282D-01
+ Vector   26  Occ=0.000000D+00  E= 2.642221D-01
               MO Center= -3.5D-01, -2.0D-01,  1.0D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.940590   2 C  s                 6     -1.127800   1 C  s         
-     7     -0.988437   1 C  px               45     -0.986735  10 C  s         
-    47      0.922333  10 C  py               30     -0.774736   6 C  s         
-     8     -0.764259   1 C  py               16     -0.726530   2 C  px        
-    35      0.572107   7 H  s                31      0.527520   6 C  px        
+    15      2.940552   2 C  s                 6     -1.127643   1 C  s         
+     7     -0.988328   1 C  px               45     -0.986808  10 C  s         
+    47      0.922468  10 C  py               30     -0.774841   6 C  s         
+     8     -0.764285   1 C  py               16     -0.726447   2 C  px        
+    35      0.572178   7 H  s                31      0.527425   6 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.565839D-01
+ Vector   27  Occ=0.000000D+00  E= 3.565787D-01
               MO Center=  3.2D-01,  1.6D-01, -5.9D-02, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.951370   2 C  py               45     -1.748157  10 C  s         
-    47      1.601910  10 C  py               16      1.494938   2 C  px        
-    32     -1.284749   6 C  py                7      1.184921   1 C  px        
-     6      1.087301   1 C  s                15      1.078514   2 C  s         
-    37      1.045729   8 H  s                35     -1.030562   7 H  s         
+    17      1.951365   2 C  py               45     -1.748008  10 C  s         
+    47      1.601821  10 C  py               16      1.494871   2 C  px        
+    32     -1.284774   6 C  py                7      1.184976   1 C  px        
+     6      1.087338   1 C  s                15      1.078168   2 C  s         
+    37      1.045849   8 H  s                35     -1.030671   7 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.393058D-01
+ Vector   28  Occ=0.000000D+00  E= 4.393110D-01
               MO Center=  1.0D+00, -5.1D-01,  3.6D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.825231   6 C  s                16     -2.501984   2 C  px        
-    31     -2.468932   6 C  px               15     -2.099581   2 C  s         
-    17      1.627817   2 C  py               32      1.111538   6 C  py        
-    18     -1.052025   2 C  pz               33     -0.891760   6 C  pz        
-    46      0.883645  10 C  px                8     -0.858447   1 C  py        
+    30      2.825324   6 C  s                16     -2.502042   2 C  px        
+    31     -2.468975   6 C  px               15     -2.099820   2 C  s         
+    17      1.627698   2 C  py               32      1.111568   6 C  py        
+    18     -1.052030   2 C  pz               33     -0.891863   6 C  pz        
+    46      0.883620  10 C  px                8     -0.858436   1 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.442044D-01
+ Vector   29  Occ=0.000000D+00  E= 6.442028D-01
               MO Center= -5.3D-01,  9.0D-02, -1.5D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.617682   1 C  py               46     -0.585911  10 C  px        
-     4     -0.466556   1 C  py               42      0.452344  10 C  px        
-     9     -0.384064   1 C  pz               23      0.384451   5 H  s         
-    47     -0.364636  10 C  py               15     -0.343410   2 C  s         
-    51      0.311268  12 H  s                43      0.297109  10 C  py        
+     8      0.617626   1 C  py               46     -0.585930  10 C  px        
+     4     -0.466544   1 C  py               42      0.452354  10 C  px        
+     9     -0.384037   1 C  pz               23      0.384444   5 H  s         
+    47     -0.364659  10 C  py               15     -0.343426   2 C  s         
+    51      0.311280  12 H  s                43      0.297126  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.836373D-01
+              MO Center= -2.4D-01, -4.1D-01,  4.7D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.899057   1 C  px                3     -0.641714   1 C  px        
+    16      0.551059   2 C  px               32     -0.496975   6 C  py        
+    46     -0.495766  10 C  px               47      0.362764  10 C  py        
+    43     -0.312910  10 C  py                6      0.310351   1 C  s         
+    34     -0.301893   7 H  s                31     -0.282446   6 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.185788D-01
+              MO Center= -2.0D-01, -5.2D-01,  3.5D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.663351   1 C  pz                8      0.621124   1 C  py        
+     7      0.477502   1 C  px               33      0.436322   6 C  pz        
+    14     -0.403078   2 C  pz                5     -0.381568   1 C  pz        
+    16      0.380958   2 C  px               19      0.382342   3 H  s         
+    29     -0.380269   6 C  pz                4     -0.338413   1 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.259762D-01
+              MO Center=  2.5D-01,  3.1D-01, -1.8D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.932748  10 C  py               16     -0.748708   2 C  px        
+    15      0.568015   2 C  s                 7     -0.529662   1 C  px        
+    43     -0.530116  10 C  py               30      0.455704   6 C  s         
+    29     -0.447020   6 C  pz               44      0.442899  10 C  pz        
+     9      0.436143   1 C  pz               48     -0.369198  10 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.787876D-01
+              MO Center=  2.4D-01,  3.2D-01, -8.9D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.866898  10 C  pz               47      0.776236  10 C  py        
+    18     -0.719759   2 C  pz               44     -0.658628  10 C  pz        
+    33      0.636985   6 C  pz               29     -0.512450   6 C  pz        
+     8     -0.472616   1 C  py               30      0.416957   6 C  s         
+     9     -0.352777   1 C  pz               17      0.343001   2 C  py        
+
+ Vector   34  Occ=0.000000D+00  E= 8.067923D-01
+              MO Center=  1.2D-01,  1.2D-01, -1.6D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.978474   1 C  pz               16     -0.983168   2 C  px        
+    18     -0.949341   2 C  pz               30      0.891882   6 C  s         
+    45     -0.577115  10 C  s                32     -0.545464   6 C  py        
+    17      0.505780   2 C  py               28      0.479072   6 C  py        
+     6     -0.455884   1 C  s                38      0.450759   9 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.198371D-01
+              MO Center=  5.8D-01,  3.0D-01,  1.7D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.662031  10 C  py               39     -0.653327   9 H  s         
+    33      0.614208   6 C  pz               48     -0.578195  10 C  pz        
+    17     -0.492138   2 C  py               29     -0.480725   6 C  pz        
+    44      0.410943  10 C  pz               13      0.393839   2 C  py        
+    49      0.389062  11 H  s                18     -0.312507   2 C  pz        
+
+ Vector   36  Occ=0.000000D+00  E= 8.610832D-01
+              MO Center=  6.6D-01, -5.6D-01,  4.5D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.895323   2 C  py               18     -0.897991   2 C  pz        
+    47      0.745266  10 C  py               34      0.649513   7 H  s         
+    31     -0.541663   6 C  px               14      0.495286   2 C  pz        
+    13     -0.452989   2 C  py               36      0.444808   8 H  s         
+    45     -0.418731  10 C  s                 7      0.409950   1 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.669668D-01
+              MO Center=  2.5D-01, -2.9D-01,  2.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.880626   2 C  px                7      0.801478   1 C  px        
+    12     -0.669213   2 C  px               17      0.578563   2 C  py        
+    18     -0.493748   2 C  pz               36     -0.495922   8 H  s         
+    48     -0.477000  10 C  pz               31      0.462908   6 C  px        
+    39     -0.405654   9 H  s                 8      0.401551   1 C  py        
+
+ Vector   38  Occ=0.000000D+00  E= 9.122955D-01
+              MO Center= -2.8D-01, -2.0D-01, -2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.542320   2 C  py                8     -1.193007   1 C  py        
+    48     -0.811188  10 C  pz                7      0.685895   1 C  px        
+    30      0.683944   6 C  s                22      0.680091   4 H  s         
+    16     -0.650491   2 C  px               39     -0.651190   9 H  s         
+     9     -0.639291   1 C  pz               45     -0.629821  10 C  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.817615D-01
+              MO Center=  5.8D-01,  4.8D-01, -3.7D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.348450  10 C  px               16     -1.082111   2 C  px        
+    52     -1.037000  12 H  s                37     -0.818874   8 H  s         
+     6     -0.751284   1 C  s                32      0.696502   6 C  py        
+    39      0.667414   9 H  s                18      0.629459   2 C  pz        
+    31      0.614328   6 C  px               42     -0.616881  10 C  px        
+
+ Vector   40  Occ=0.000000D+00  E= 1.002525D+00
+              MO Center= -7.4D-01, -5.2D-01, -2.4D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     -1.074996   1 C  pz                8      1.067279   1 C  py        
+    24      0.962530   5 H  s                20     -0.802273   3 H  s         
+    17     -0.722741   2 C  py               45      0.704134  10 C  s         
+     7     -0.673631   1 C  px               30     -0.671700   6 C  s         
+    18      0.604903   2 C  pz                5      0.575805   1 C  pz        
+
+ Vector   41  Occ=0.000000D+00  E= 1.023710D+00
+              MO Center= -1.6D-01,  6.3D-01,  1.7D-02, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.071474  11 H  s                46      0.995877  10 C  px        
+    16     -0.787337   2 C  px               49     -0.752798  11 H  s         
+    32      0.689724   6 C  py               18     -0.566865   2 C  pz        
+    35      0.566287   7 H  s                 6     -0.544483   1 C  s         
+    52     -0.533009  12 H  s                42     -0.497841  10 C  px        
+
+ Vector   42  Occ=0.000000D+00  E= 1.064349D+00
+              MO Center=  5.2D-01, -2.0D-01,  2.7D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -1.201784   8 H  s                32      1.125964   6 C  py        
+    35      1.069680   7 H  s                46     -0.880711  10 C  px        
+    31      0.865552   6 C  px               22      0.787404   4 H  s         
+    50     -0.758861  11 H  s                52      0.750674  12 H  s         
+     8     -0.653320   1 C  py               28     -0.559122   6 C  py        
+
+ Vector   43  Occ=0.000000D+00  E= 1.078099D+00
+              MO Center= -7.6D-01, -5.5D-01, -1.9D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.134631   3 H  s                22     -0.877537   4 H  s         
+    19     -0.726899   3 H  s                21      0.642344   4 H  s         
+    37     -0.622790   8 H  s                35      0.602681   7 H  s         
+    39     -0.587135   9 H  s                 9      0.540482   1 C  pz        
+    32      0.504478   6 C  py               16     -0.486691   2 C  px        
+
+ Vector   44  Occ=0.000000D+00  E= 1.090720D+00
+              MO Center= -7.9D-01, -6.7D-01,  2.3D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.903973   5 H  s                46      0.756928  10 C  px        
+    24     -0.752921   5 H  s                31     -0.523275   6 C  px        
+    21     -0.505449   4 H  s                32     -0.497895   6 C  py        
+    22      0.413917   4 H  s                19     -0.388915   3 H  s         
+    51     -0.366914  12 H  s                20      0.353111   3 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.136589D+00
+              MO Center= -9.7D-01, -2.4D-01,  1.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.058281   5 H  s                17      0.826161   2 C  py        
+    46      0.700011  10 C  px               47      0.702605  10 C  py        
+    49      0.637564  11 H  s                23     -0.627263   5 H  s         
+     6     -0.608727   1 C  s                 7      0.602525   1 C  px        
+    22      0.587411   4 H  s                 9     -0.577008   1 C  pz        
+
+ Vector   46  Occ=0.000000D+00  E= 1.138988D+00
+              MO Center=  1.0D+00,  3.1D-01,  4.0D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.141945  10 C  py               17      1.070615   2 C  py        
+    31     -1.045125   6 C  px               35      0.956853   7 H  s         
+    52     -0.947281  12 H  s                16     -0.796444   2 C  px        
+    37      0.770008   8 H  s                32      0.728526   6 C  py        
+    51      0.707423  12 H  s                33     -0.692120   6 C  pz        
+
+ Vector   47  Occ=0.000000D+00  E= 1.212893D+00
+              MO Center=  2.0D-01,  2.9D-01, -2.8D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.978577   2 C  px               30     -1.852752   6 C  s         
+    45      1.195789  10 C  s                31      1.166157   6 C  px        
+    17     -1.151622   2 C  py               46     -0.999922  10 C  px        
+    18      0.839808   2 C  pz               15      0.802811   2 C  s         
+     6      0.763735   1 C  s                 8      0.666757   1 C  py        
+
+ Vector   48  Occ=0.000000D+00  E= 1.454294D+00
+              MO Center=  4.4D-01, -4.3D-01,  2.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.663514   6 C  s                16     -1.380016   2 C  px        
+    26     -1.288307   6 C  s                11     -0.872067   2 C  s         
+    15      0.692074   2 C  s                37     -0.686363   8 H  s         
+     2     -0.641753   1 C  s                35     -0.588716   7 H  s         
+     7     -0.545914   1 C  px               45      0.461991  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.493117D+00
+              MO Center=  7.1D-01, -5.0D-01,  2.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.446982   2 C  py               45     -2.363798  10 C  s         
+    32     -2.082806   6 C  py               16      2.066362   2 C  px        
+     6      1.613157   1 C  s                18     -1.489046   2 C  pz        
+    31     -1.434406   6 C  px               33      1.047901   6 C  pz        
+    35     -0.830536   7 H  s                 7      0.762328   1 C  px        
+
+ Vector   50  Occ=0.000000D+00  E= 1.769219D+00
+              MO Center=  2.1D-01,  6.7D-02, -3.6D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.583965   1 C  s                45      2.543524  10 C  s         
+    30     -2.303682   6 C  s                41     -1.321200  10 C  s         
+    16      1.304394   2 C  px                2     -1.108716   1 C  s         
+    26      0.997805   6 C  s                32     -0.684037   6 C  py        
+    52     -0.519064  12 H  s                24     -0.490616   5 H  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.835312D+00
+              MO Center=  4.4D-01,  1.2D-01,  9.5D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.041541   2 C  s                30     -3.371033   6 C  s         
+    45     -3.001867  10 C  s                11     -1.656739   2 C  s         
+    16      1.542036   2 C  px               41      0.984629  10 C  s         
+    26      0.847609   6 C  s                31      0.775707   6 C  px        
+    32     -0.724518   6 C  py               47      0.692477  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.043406D+00
+              MO Center= -6.7D-01, -2.3D-01, -1.0D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.714275   1 C  s                45     -2.543426  10 C  s         
+    15     -1.958896   2 C  s                17      1.842906   2 C  py        
+     2     -1.661820   1 C  s                16      1.522661   2 C  px        
+    41      1.095810  10 C  s                 7      0.905919   1 C  px        
+    11      0.794770   2 C  s                47      0.754282  10 C  py        
 
 
  center of mass
  --------------
- x =   0.13641432 y =  -0.19435182 z =   0.07309013
+ x =   0.13641966 y =  -0.19435414 z =   0.07308568
 
  moments of inertia (a.u.)
  ------------------
-         199.950092773327         -22.113759354647         -16.331698506111
-         -22.113759354647         233.881803535864          63.154063556619
-         -16.331698506111          63.154063556619         343.404152913100
+         199.950197841743         -22.113925905219         -16.332505757564
+         -22.113925905219         233.881476034093          63.153929305274
+         -16.332505757564          63.153929305274         343.403050688950
 
      Multipole analysis of the density
      ---------------------------------
@@ -14414,19 +22977,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.228042     -1.830419     -1.830419      3.432797
-     1   0 1 0      0.120139      3.112228      3.112228     -6.104318
-     1   0 0 1     -0.048423     -0.947736     -0.947736      1.847049
+     1   1 0 0     -0.227800     -1.830366     -1.830366      3.432933
+     1   0 1 0      0.119885      3.112131      3.112131     -6.104377
+     1   0 0 1     -0.048443     -0.947689     -0.947689      1.846935
 
-     2   2 0 0    -19.459099    -71.114314    -71.114314    122.769529
-     2   1 1 0      0.614639     -7.034031     -7.034031     14.682701
-     2   1 0 1     -0.213246     -4.955217     -4.955217      9.697188
-     2   0 2 0    -19.451841    -60.524562    -60.524562    101.597283
-     2   0 1 1     -0.091280     19.747448     19.747448    -39.586177
-     2   0 0 2    -20.814843    -26.991246    -26.991246     33.167650
+     2   2 0 0    -19.458381    -71.113739    -71.113739    122.769097
+     2   1 1 0      0.614382     -7.034188     -7.034188     14.682757
+     2   1 0 1     -0.213053     -4.955325     -4.955325      9.697596
+     2   0 2 0    -19.451725    -60.524425    -60.524425    101.597126
+     2   0 1 1     -0.091251     19.747368     19.747368    -39.585987
+     2   0 0 2    -20.814674    -26.991284    -26.991284     33.167895
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -14447,28 +23071,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.278668  -1.516396   0.319772   -0.004380  -0.004810  -0.005519
-   2 C       0.264809  -0.210078   0.149505   -0.011302   0.034129  -0.063226
-   3 H      -2.900025  -2.125091  -1.530418    0.003401   0.002514   0.010850
-   4 H      -3.710061  -0.247472   1.059140    0.005548  -0.005734  -0.002813
-   5 H      -2.195040  -3.159653   1.535438   -0.002149   0.006153  -0.003948
-   6 C       2.390445  -1.320250   0.928177   -0.003466  -0.004127  -0.015506
-   7 H       2.384301  -2.966147   2.115291    0.000107   0.014170   0.005682
-   8 H       4.186873  -0.338835   0.786111   -0.000871  -0.000316  -0.000242
-   9 H       0.317908   0.810625  -2.968030    0.019547  -0.076474  -0.011366
-  10 C       0.326932   2.249859  -1.021828   -0.018888   0.032281   0.071463
-  11 H      -1.067626   3.583507  -0.329928    0.013110   0.001240   0.019156
-  12 H       2.195353   3.119945  -1.074311   -0.000657   0.000973  -0.004532
+   1 C      -2.278658  -1.516395   0.319762   -0.004374  -0.004802  -0.005512
+   2 C       0.264827  -0.210107   0.149477   -0.011293   0.034119  -0.063222
+   3 H      -2.900035  -2.125088  -1.530423    0.003399   0.002512   0.010848
+   4 H      -3.710052  -0.247474   1.059149    0.005547  -0.005737  -0.002813
+   5 H      -2.195036  -3.159654   1.535428   -0.002151   0.006152  -0.003948
+   6 C       2.390444  -1.320237   0.928195   -0.003478  -0.004123  -0.015511
+   7 H       2.384293  -2.966131   2.115288    0.000108   0.014171   0.005684
+   8 H       4.186862  -0.338837   0.786127   -0.000870  -0.000318  -0.000241
+   9 H       0.317895   0.810611  -2.968041    0.019547  -0.076474  -0.011371
+  10 C       0.326933   2.249860  -1.021831   -0.018885   0.032286   0.071467
+  11 H      -1.067623   3.583524  -0.329885    0.013108   0.001242   0.019153
+  12 H       2.195351   3.119940  -1.074328   -0.000659   0.000972  -0.004533
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     8
- neb: final energy  -156.31112281913653     
+ neb: final energy  -156.31112052619824     
  neb: running bead                     9
 
                                  NWChem DFT Module
@@ -14478,6 +23102,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -14494,9 +23128,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -14525,7 +23159,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -14537,315 +23171,576 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:     94.3
-   Time prior to 1st pass:     94.3
+   Time after variat. SCF:     18.1
+   Time prior to 1st pass:     18.1
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 216103
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.930D+05 #integrals = 8.867D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1152461
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3458041811 -2.77D+02  5.94D-03  6.14D-02    95.4
- d= 0,ls=0.0,diis     2   -156.3574655502 -1.17D-02  1.92D-03  4.61D-03    95.7
- d= 0,ls=0.0,diis     3   -156.3576468422 -1.81D-04  8.30D-04  3.79D-03    96.0
- d= 0,ls=0.0,diis     4   -156.3581191900 -4.72D-04  8.58D-05  1.32D-05    96.3
- d= 0,ls=0.0,diis     5   -156.3581206251 -1.44D-06  4.27D-05  6.09D-06    96.6
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3581213024 -6.77D-07  1.77D-05  9.46D-07    96.9
- d= 0,ls=0.0,diis     7   -156.3581214356 -1.33D-07  5.35D-06  2.61D-08    97.2
+ d= 0,ls=0.0,diis     1   -156.3458048497 -2.77D+02  5.94D-03  6.14D-02    18.1
+ d= 0,ls=0.0,diis     2   -156.3574655370 -1.17D-02  1.92D-03  4.60D-03    18.2
+ d= 0,ls=0.0,diis     3   -156.3576471008 -1.82D-04  8.28D-04  3.79D-03    18.2
+ d= 0,ls=0.0,diis     4   -156.3581185118 -4.71D-04  8.32D-05  1.23D-05    18.2
+ d= 0,ls=0.0,diis     5   -156.3581200382 -1.53D-06  3.84D-05  4.59D-06    18.3
+ d= 0,ls=0.0,diis     6   -156.3581205155 -4.77D-07  1.75D-05  9.76D-07    18.3
+ d= 0,ls=0.0,diis     7   -156.3581206511 -1.36D-07  2.93D-06  2.69D-08    18.4
 
 
-         Total DFT energy =     -156.358121435632
-      One electron energy =     -446.640869948858
-           Coulomb energy =      194.597635866666
-    Exchange-Corr. energy =      -24.609225769851
- Nuclear repulsion energy =      120.294338416412
+         Total DFT energy =     -156.358120651062
+      One electron energy =     -446.640917878301
+           Coulomb energy =      194.597656393636
+    Exchange-Corr. energy =      -24.609225954140
+ Nuclear repulsion energy =      120.294366787743
 
- Numeric. integr. density =       32.000016418653
+ Numeric. integr. density =       32.000016417513
 
-     Total iterative time =      2.9s
+     Total iterative time =      0.3s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009557D+01
+ Vector    1  Occ=2.000000D+00  E=-1.012613D+01
+              MO Center=  1.6D-01, -1.4D-01,  8.6D-02, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985198   2 C  s                11      0.110333   2 C  s         
+    15     -0.096617   2 C  s                30      0.033440   6 C  s         
+    40     -0.031048  10 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011514D+01
+              MO Center=  1.8D-01,  1.1D+00, -6.1D-01, r^2= 6.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.983290  10 C  s                41      0.112533  10 C  s         
+    45     -0.095708  10 C  s                 1     -0.072354   1 C  s         
+    10      0.029070   2 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011142D+01
+              MO Center= -1.2D+00, -8.2D-01,  1.7D-01, r^2= 6.4D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.983365   1 C  s                 2      0.112187   1 C  s         
+     6     -0.094481   1 C  s                40      0.070876  10 C  s         
+    10      0.025483   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009558D+01
               MO Center=  1.3D+00, -6.9D-01,  5.8D-01, r^2= 3.0D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985259   6 C  s         
+    25      0.985258   6 C  s                26      0.106590   6 C  s         
+    30     -0.081385   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.109861D-01
-              MO Center=  1.1D-01, -5.8D-02,  5.3D-05, r^2= 1.7D+00
+ Vector    5  Occ=2.000000D+00  E=-8.109784D-01
+              MO Center=  1.1D-01, -5.8D-02,  6.7D-05, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.334035   2 C  s                45      0.260547  10 C  s         
-     6      0.219110   1 C  s                30      0.185299   6 C  s         
-    11      0.171045   2 C  s                10     -0.163262   2 C  s         
+    15      0.334035   2 C  s                45      0.260558  10 C  s         
+     6      0.219064   1 C  s                30      0.185327   6 C  s         
+    11      0.171046   2 C  s                10     -0.163263   2 C  s         
+    40     -0.108485  10 C  s                26      0.107309   6 C  s         
+    41      0.106891  10 C  s                25     -0.096968   6 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.940442D-01
-              MO Center= -5.7D-01, -9.6D-02, -1.1D-01, r^2= 2.7D+00
+ Vector    6  Occ=2.000000D+00  E=-6.940297D-01
+              MO Center= -5.7D-01, -9.5D-02, -1.1D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.509834   1 C  s                45     -0.415253  10 C  s         
-     1     -0.166101   1 C  s                 2      0.156657   1 C  s         
+     6      0.509764   1 C  s                45     -0.415335  10 C  s         
+     1     -0.166082   1 C  s                 2      0.156636   1 C  s         
+    40      0.134826  10 C  s                41     -0.126682  10 C  s         
+    13     -0.112697   2 C  py               23      0.101296   5 H  s         
+    19      0.095348   3 H  s                21      0.093686   4 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.767236D-01
-              MO Center=  5.1D-01, -2.0D-01,  1.8D-01, r^2= 2.6D+00
+ Vector    7  Occ=2.000000D+00  E=-6.767233D-01
+              MO Center=  5.1D-01, -2.1D-01,  1.8D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.419443   6 C  s                45     -0.323225  10 C  s         
-     6     -0.225160   1 C  s                26      0.177095   6 C  s         
-    25     -0.168534   6 C  s                12      0.155144   2 C  px        
+    30      0.419453   6 C  s                45     -0.323117  10 C  s         
+     6     -0.225312   1 C  s                26      0.177095   6 C  s         
+    25     -0.168534   6 C  s                12      0.155169   2 C  px        
+    40      0.105157  10 C  s                41     -0.101106  10 C  s         
+    34      0.100249   7 H  s                13     -0.098911   2 C  py        
 
- Vector    8  Occ=2.000000D+00  E=-5.187479D-01
+ Vector    8  Occ=2.000000D+00  E=-5.187455D-01
               MO Center=  4.2D-01, -1.8D-01,  1.9D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.467734   2 C  s                30     -0.267556   6 C  s         
-    45     -0.221521  10 C  s                 6     -0.181296   1 C  s         
-    27     -0.173566   6 C  px               43     -0.160748  10 C  py        
+    15      0.467731   2 C  s                30     -0.267551   6 C  s         
+    45     -0.221511  10 C  s                 6     -0.181302   1 C  s         
+    27     -0.173588   6 C  px               43     -0.160750  10 C  py        
+     3      0.146067   1 C  px               11      0.134872   2 C  s         
+    10     -0.132051   2 C  s                36     -0.124033   8 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.538229D-01
+ Vector    9  Occ=2.000000D+00  E=-4.538190D-01
               MO Center=  1.1D-01,  1.5D-01, -3.7D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.195383  10 C  py               49      0.171402  11 H  s         
+    43      0.195370  10 C  py               49      0.171396  11 H  s         
+    28     -0.138416   6 C  py               14      0.133513   2 C  pz        
+    50      0.133063  11 H  s                 3      0.129840   1 C  px        
+    47      0.128948  10 C  py                5      0.124546   1 C  pz        
+    27     -0.124819   6 C  px               42     -0.124584  10 C  px        
 
- Vector   10  Occ=2.000000D+00  E=-4.470800D-01
+ Vector   10  Occ=2.000000D+00  E=-4.470765D-01
               MO Center=  2.9D-01, -1.6D-01,  1.2D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.197699   2 C  px               42      0.195900  10 C  px        
-    27     -0.179764   6 C  px                4     -0.175726   1 C  py        
-    30     -0.150592   6 C  s         
+    12      0.197701   2 C  px               42      0.195906  10 C  px        
+    27     -0.179766   6 C  px                4     -0.175684   1 C  py        
+    30     -0.150556   6 C  s                51      0.149198  12 H  s         
+    46      0.142359  10 C  px               16      0.139120   2 C  px        
+    23      0.137615   5 H  s                 8     -0.123189   1 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.378075D-01
+ Vector   11  Occ=2.000000D+00  E=-4.377996D-01
               MO Center= -1.1D-01, -4.5D-02, -7.7D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.218701  10 C  pz               28      0.172833   6 C  py        
-    13      0.154205   2 C  py               48      0.153424  10 C  pz        
-    38     -0.152593   9 H  s         
+    44      0.218738  10 C  pz               28      0.172814   6 C  py        
+    13      0.154191   2 C  py               48      0.153460  10 C  pz        
+    38     -0.152614   9 H  s                21      0.149746   4 H  s         
+     4      0.141035   1 C  py               39     -0.140703   9 H  s         
+     3     -0.132033   1 C  px               22      0.129926   4 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.933413D-01
+ Vector   12  Occ=2.000000D+00  E=-3.933261D-01
               MO Center= -8.5D-01, -1.7D-01, -2.2D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.294289   1 C  pz                9      0.233142   1 C  pz        
-    19     -0.203603   3 H  s                20     -0.185335   3 H  s         
-    44     -0.153005  10 C  pz        
+     5      0.294292   1 C  pz                9      0.233148   1 C  pz        
+    19     -0.203610   3 H  s                20     -0.185349   3 H  s         
+    44     -0.152954  10 C  pz               43     -0.144089  10 C  py        
+    21      0.143208   4 H  s                49     -0.139662  11 H  s         
+    22      0.126984   4 H  s                48     -0.127299  10 C  pz        
 
- Vector   13  Occ=2.000000D+00  E=-3.696194D-01
+ Vector   13  Occ=2.000000D+00  E=-3.696098D-01
               MO Center= -3.9D-01, -4.9D-01,  2.3D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.239374   1 C  py               23     -0.211393   5 H  s         
-    24     -0.200165   5 H  s                 8      0.194887   1 C  py        
-    27     -0.167290   6 C  px               42      0.163312  10 C  px        
+     4      0.239372   1 C  py               23     -0.211411   5 H  s         
+    24     -0.200191   5 H  s                 8      0.194881   1 C  py        
+    27     -0.167250   6 C  px               42      0.163320  10 C  px        
+     5     -0.139508   1 C  pz               21      0.132709   4 H  s         
+     3     -0.130077   1 C  px               22      0.128265   4 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.512805D-01
+ Vector   14  Occ=2.000000D+00  E=-3.512752D-01
               MO Center=  1.1D-01,  4.0D-01, -2.4D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.255143   2 C  px               42     -0.244335  10 C  px        
-     3     -0.222881   1 C  px               46     -0.205710  10 C  px        
-    52     -0.185111  12 H  s                27     -0.180286   6 C  px        
-    51     -0.176260  12 H  s                 7     -0.174201   1 C  px        
-    16      0.159983   2 C  px        
+    12      0.255145   2 C  px               42     -0.244309  10 C  px        
+     3     -0.222885   1 C  px               46     -0.205686  10 C  px        
+    52     -0.185092  12 H  s                27     -0.180281   6 C  px        
+    51     -0.176238  12 H  s                 7     -0.174203   1 C  px        
+    16      0.159983   2 C  px               39      0.134942   9 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.340137D-01
+ Vector   15  Occ=2.000000D+00  E=-3.340088D-01
               MO Center=  4.1D-01, -1.5D-01,  9.8D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.260951   2 C  py               44      0.201603  10 C  pz        
-    43     -0.195884  10 C  py               17      0.185579   2 C  py        
-    35      0.179344   7 H  s                34      0.163639   7 H  s         
-    28     -0.162170   6 C  py               48      0.159010  10 C  pz        
+    13      0.260961   2 C  py               44      0.201605  10 C  pz        
+    43     -0.195890  10 C  py               17      0.185588   2 C  py        
+    35      0.179321   7 H  s                34      0.163617   7 H  s         
+    28     -0.162134   6 C  py               48      0.159014  10 C  pz        
+     3     -0.146357   1 C  px               37     -0.143074   8 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.359906D-01
+ Vector   16  Occ=2.000000D+00  E=-2.359908D-01
               MO Center=  6.2D-01, -3.7D-01,  2.2D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.313998   6 C  pz               18      0.294236   2 C  pz        
-    14      0.285216   2 C  pz               29      0.284607   6 C  pz        
-    32      0.208441   6 C  py               28      0.197503   6 C  py        
-    39      0.154875   9 H  s         
+    33      0.314005   6 C  pz               18      0.294220   2 C  pz        
+    14      0.285206   2 C  pz               29      0.284613   6 C  pz        
+    32      0.208447   6 C  py               28      0.197508   6 C  py        
+    39      0.154872   9 H  s                20      0.125314   3 H  s         
+    17      0.112422   2 C  py               22     -0.112981   4 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 4.021060D-02
+ Vector   17  Occ=0.000000D+00  E= 4.021343D-02
               MO Center=  5.2D-01, -3.8D-01,  2.1D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.578431   2 C  pz               33     -0.529562   6 C  pz        
-    32     -0.349265   6 C  py               14      0.338373   2 C  pz        
-    20      0.317442   3 H  s                29     -0.280266   6 C  pz        
-    17      0.268301   2 C  py               39      0.263253   9 H  s         
-    50     -0.241045  11 H  s                22     -0.227567   4 H  s         
+    18      0.578447   2 C  pz               33     -0.529553   6 C  pz        
+    32     -0.349267   6 C  py               14      0.338380   2 C  pz        
+    20      0.317412   3 H  s                29     -0.280262   6 C  pz        
+    17      0.268305   2 C  py               39      0.263234   9 H  s         
+    50     -0.241070  11 H  s                22     -0.227572   4 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.135264D-01
+ Vector   18  Occ=0.000000D+00  E= 1.135314D-01
               MO Center= -2.8D-01,  3.0D-01, -5.0D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.305184  10 C  s                 6      1.076763   1 C  s         
-    39     -0.928444   9 H  s                50     -0.656183  11 H  s         
-    20     -0.632662   3 H  s                22     -0.608016   4 H  s         
-    30      0.536923   6 C  s                52     -0.501159  12 H  s         
-    24     -0.471164   5 H  s                48     -0.434995  10 C  pz        
+    45      1.305259  10 C  s                 6      1.076626   1 C  s         
+    39     -0.928445   9 H  s                50     -0.656223  11 H  s         
+    20     -0.632563   3 H  s                22     -0.607928   4 H  s         
+    30      0.537005   6 C  s                52     -0.501248  12 H  s         
+    24     -0.471138   5 H  s                48     -0.434980  10 C  pz        
 
- Vector   19  Occ=0.000000D+00  E= 1.472728D-01
+ Vector   19  Occ=0.000000D+00  E= 1.472752D-01
               MO Center=  2.8D-01,  1.0D-01, -1.5D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.940825  12 H  s                24      0.924065   5 H  s         
-    39     -0.758297   9 H  s                46     -0.743504  10 C  px        
-    37      0.585770   8 H  s                 6     -0.510427   1 C  s         
-    30     -0.471589   6 C  s                31     -0.450193   6 C  px        
-    35      0.438016   7 H  s                 8      0.411609   1 C  py        
+    52      0.940888  12 H  s                24      0.923859   5 H  s         
+    39     -0.758341   9 H  s                46     -0.743571  10 C  px        
+    37      0.585903   8 H  s                 6     -0.510300   1 C  s         
+    30     -0.471689   6 C  s                31     -0.450244   6 C  px        
+    35      0.437995   7 H  s                 8      0.411501   1 C  py        
 
- Vector   20  Occ=0.000000D+00  E= 1.698518D-01
+ Vector   20  Occ=0.000000D+00  E= 1.698546D-01
               MO Center=  4.5D-01, -5.8D-01,  5.1D-01, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.030765   7 H  s                37     -0.882221   8 H  s         
-    24      0.743836   5 H  s                 8      0.705055   1 C  py        
-    32      0.661014   6 C  py               22     -0.536931   4 H  s         
-    52     -0.498989  12 H  s                31      0.387753   6 C  px        
-     6      0.381575   1 C  s                33     -0.374608   6 C  pz        
+    35      1.030918   7 H  s                37     -0.882275   8 H  s         
+    24      0.743937   5 H  s                 8      0.704970   1 C  py        
+    32      0.661099   6 C  py               22     -0.536596   4 H  s         
+    52     -0.499019  12 H  s                31      0.387798   6 C  px        
+     6      0.381087   1 C  s                33     -0.374679   6 C  pz        
 
- Vector   21  Occ=0.000000D+00  E= 1.802773D-01
-              MO Center= -8.4D-01,  1.0D-01, -2.8D-01, r^2= 5.3D+00
+ Vector   21  Occ=0.000000D+00  E= 1.802849D-01
+              MO Center= -8.4D-01,  1.0D-01, -2.7D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.638551   1 C  s                22     -1.249277   4 H  s         
-    45     -1.128764  10 C  s                39      0.863492   9 H  s         
-    52      0.771103  12 H  s                20     -0.762881   3 H  s         
-     7     -0.548568   1 C  px               48      0.470046  10 C  pz        
-    24     -0.351910   5 H  s                46     -0.327862  10 C  px        
+     6      1.638775   1 C  s                22     -1.249440   4 H  s         
+    45     -1.128850  10 C  s                39      0.863411   9 H  s         
+    52      0.771036  12 H  s                20     -0.762924   3 H  s         
+     7     -0.548525   1 C  px               48      0.469913  10 C  pz        
+    24     -0.351841   5 H  s                46     -0.327800  10 C  px        
 
- Vector   22  Occ=0.000000D+00  E= 1.892683D-01
+ Vector   22  Occ=0.000000D+00  E= 1.892727D-01
               MO Center= -4.8D-01,  4.0D-01, -2.5D-01, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.340965  11 H  s                 6      0.944231   1 C  s         
-    20     -0.815387   3 H  s                47     -0.735064  10 C  py        
-    48     -0.681405  10 C  pz               24     -0.641812   5 H  s         
-    39     -0.609889   9 H  s                30     -0.595242   6 C  s         
-    45     -0.549941  10 C  s                 8     -0.478847   1 C  py        
+    50      1.341147  11 H  s                 6      0.944218   1 C  s         
+    20     -0.814989   3 H  s                47     -0.735116  10 C  py        
+    48     -0.681583  10 C  pz               24     -0.641984   5 H  s         
+    39     -0.610114   9 H  s                30     -0.595262   6 C  s         
+    45     -0.549951  10 C  s                 8     -0.478801   1 C  py        
 
- Vector   23  Occ=0.000000D+00  E= 1.983328D-01
+ Vector   23  Occ=0.000000D+00  E= 1.983306D-01
               MO Center=  1.1D+00, -1.5D-01,  4.6D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.779947   6 C  s                45     -1.148766  10 C  s         
-    37     -1.111621   8 H  s                35     -1.021056   7 H  s         
-    52      0.782991  12 H  s                50      0.598024  11 H  s         
-     6     -0.553352   1 C  s                24      0.435223   5 H  s         
-    16     -0.352128   2 C  px               17      0.342077   2 C  py        
+    30      1.779886   6 C  s                45     -1.148782  10 C  s         
+    37     -1.111609   8 H  s                35     -1.021021   7 H  s         
+    52      0.783117  12 H  s                50      0.598129  11 H  s         
+     6     -0.553483   1 C  s                24      0.435144   5 H  s         
+    16     -0.352099   2 C  px               17      0.342075   2 C  py        
 
- Vector   24  Occ=0.000000D+00  E= 2.087188D-01
+ Vector   24  Occ=0.000000D+00  E= 2.087309D-01
               MO Center= -1.2D+00, -3.4D-01, -3.5D-01, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.403910   3 H  s                 9      1.169856   1 C  pz        
-    22     -0.963973   4 H  s                50      0.670318  11 H  s         
-    39     -0.608807   9 H  s                48     -0.515487  10 C  pz        
-    24     -0.450541   5 H  s                45     -0.437022  10 C  s         
-    15      0.430365   2 C  s                 5      0.302649   1 C  pz        
+    20      1.404229   3 H  s                 9      1.170051   1 C  pz        
+    22     -0.964086   4 H  s                50      0.669773  11 H  s         
+    39     -0.608615   9 H  s                48     -0.515227  10 C  pz        
+    24     -0.450444   5 H  s                45     -0.436559  10 C  s         
+    15      0.430422   2 C  s                 5      0.302688   1 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.366985D-01
+ Vector   25  Occ=0.000000D+00  E= 2.367015D-01
               MO Center=  1.7D-01, -2.3D-01,  3.1D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.084738   5 H  s                52     -0.965217  12 H  s         
-    46      0.848867  10 C  px               35     -0.840402   7 H  s         
-    50      0.734196  11 H  s                37      0.714986   8 H  s         
-     8      0.629340   1 C  py               22     -0.632251   4 H  s         
-     7     -0.585729   1 C  px               45      0.515547  10 C  s         
+    24      1.084864   5 H  s                52     -0.965134  12 H  s         
+    46      0.848791  10 C  px               35     -0.840426   7 H  s         
+    50      0.734131  11 H  s                37      0.714925   8 H  s         
+     8      0.629478   1 C  py               22     -0.632342   4 H  s         
+     7     -0.585694   1 C  px               45      0.515518  10 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.587733D-01
-              MO Center= -2.9D-01, -7.3D-02, -4.2D-02, r^2= 3.6D+00
+ Vector   26  Occ=0.000000D+00  E= 2.587824D-01
+              MO Center= -2.9D-01, -7.2D-02, -4.2D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.933983   2 C  s                45     -1.106776  10 C  s         
-     6     -1.064065   1 C  s                47      0.992363  10 C  py        
-     7     -0.959674   1 C  px               30     -0.768063   6 C  s         
-     8     -0.673173   1 C  py               16     -0.635249   2 C  px        
-    31      0.414602   6 C  px               48     -0.364018  10 C  pz        
+    15      2.934073   2 C  s                45     -1.106844  10 C  s         
+     6     -1.064048   1 C  s                47      0.992416  10 C  py        
+     7     -0.959674   1 C  px               30     -0.768053   6 C  s         
+     8     -0.673131   1 C  py               16     -0.635177   2 C  px        
+    31      0.414578   6 C  px               48     -0.364029  10 C  pz        
 
- Vector   27  Occ=0.000000D+00  E= 3.483355D-01
+ Vector   27  Occ=0.000000D+00  E= 3.483399D-01
               MO Center=  2.9D-01, -2.1D-02,  2.8D-02, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.876523   2 C  py               45     -1.468680  10 C  s         
-    16      1.391865   2 C  px               47      1.329842  10 C  py        
-     7      1.247409   1 C  px               32     -1.225271   6 C  py        
-     6      1.131570   1 C  s                37      1.100684   8 H  s         
-    35     -1.094297   7 H  s                18     -0.757196   2 C  pz        
+    17      1.876525   2 C  py               45     -1.468610  10 C  s         
+    16      1.391922   2 C  px               47      1.329795  10 C  py        
+     7      1.247506   1 C  px               32     -1.225249   6 C  py        
+     6      1.131651   1 C  s                37      1.100652   8 H  s         
+    35     -1.094294   7 H  s                18     -0.757179   2 C  pz        
 
- Vector   28  Occ=0.000000D+00  E= 4.400959D-01
+ Vector   28  Occ=0.000000D+00  E= 4.400978D-01
               MO Center=  1.0D+00, -5.6D-01,  4.6D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.871312   6 C  s                16     -2.532908   2 C  px        
-    31     -2.440808   6 C  px               15     -2.268280   2 C  s         
-    17      1.401490   2 C  py               18     -1.204298   2 C  pz        
-    32      1.126890   6 C  py               33     -1.082700   6 C  pz        
-     8     -0.848167   1 C  py               46      0.848486  10 C  px        
+    30      2.871323   6 C  s                16     -2.532927   2 C  px        
+    31     -2.440817   6 C  px               15     -2.268267   2 C  s         
+    17      1.401469   2 C  py               18     -1.204320   2 C  pz        
+    32      1.126883   6 C  py               33     -1.082741   6 C  pz        
+     8     -0.848181   1 C  py               46      0.848476  10 C  px        
 
- Vector   29  Occ=0.000000D+00  E= 6.463238D-01
+ Vector   29  Occ=0.000000D+00  E= 6.463342D-01
               MO Center= -4.8D-01,  1.2D-01, -1.9D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.616716   1 C  py               46     -0.618070  10 C  px        
-    42      0.473202  10 C  px                4     -0.466427   1 C  py        
-     9     -0.382101   1 C  pz               23      0.369611   5 H  s         
-    47     -0.368046  10 C  py               15     -0.363731   2 C  s         
-    51      0.345888  12 H  s                 5      0.275427   1 C  pz        
+     8      0.616610   1 C  py               46     -0.618062  10 C  px        
+    42      0.473203  10 C  px                4     -0.466391   1 C  py        
+     9     -0.382053   1 C  pz               23      0.369614   5 H  s         
+    47     -0.368017  10 C  py               15     -0.363700   2 C  s         
+    51      0.345909  12 H  s                 5      0.275416   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.887656D-01
+              MO Center= -1.7D-01, -3.3D-01,  6.1D-02, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.929582   1 C  px                3     -0.628224   1 C  px        
+    32     -0.543967   6 C  py               16      0.493041   2 C  px        
+    46     -0.443957  10 C  px               47      0.424836  10 C  py        
+    31     -0.362548   6 C  px               43     -0.346927  10 C  py        
+    34     -0.312412   7 H  s                36      0.304284   8 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.108726D-01
+              MO Center=  3.0D-01, -3.5D-01,  2.1D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.665412   1 C  pz               47      0.648304  10 C  py        
+    29     -0.620977   6 C  pz               33      0.565302   6 C  pz        
+    14     -0.403295   2 C  pz                5     -0.341454   1 C  pz        
+    43     -0.298405  10 C  py               16     -0.292169   2 C  px        
+    17      0.276888   2 C  py               19      0.277470   3 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.192089D-01
+              MO Center= -3.0D-02,  8.2D-02, -2.5D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.822274   2 C  px               47     -0.768269  10 C  py        
+     7      0.683634   1 C  px                8      0.638896   1 C  py        
+    15     -0.606857   2 C  s                43      0.522436  10 C  py        
+     3     -0.478381   1 C  px               30     -0.463913   6 C  s         
+    48      0.461810  10 C  pz               44     -0.416072  10 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.710618D-01
+              MO Center= -1.1D-01,  2.1D-01, -6.5D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.941125  10 C  pz               47      0.687452  10 C  py        
+     9     -0.655826   1 C  pz               44     -0.636508  10 C  pz        
+     8     -0.495321   1 C  py               18     -0.433295   2 C  pz        
+     5      0.394826   1 C  pz               33      0.376494   6 C  pz        
+    19     -0.315239   3 H  s                21      0.315707   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.251745D-01
+              MO Center=  4.8D-01, -1.5D-01,  2.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30     -0.772909   6 C  s                17     -0.747345   2 C  py        
+    16      0.734458   2 C  px               32      0.568165   6 C  py        
+    48     -0.546176  10 C  pz               28     -0.518582   6 C  py        
+    33      0.508556   6 C  pz                9     -0.478074   1 C  pz        
+    47     -0.471709  10 C  py               29     -0.450920   6 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.375540D-01
+              MO Center=  4.0D-01,  2.7D-01, -7.1D-03, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.973535   2 C  px               30     -0.716107   6 C  s         
+    13     -0.617216   2 C  py                9     -0.612224   1 C  pz        
+    17      0.509602   2 C  py               33     -0.511824   6 C  pz        
+    47      0.509986  10 C  py               18      0.478076   2 C  pz        
+     6      0.472165   1 C  s                 8      0.449181   1 C  py        
+
+ Vector   36  Occ=0.000000D+00  E= 8.569561D-01
+              MO Center=  9.3D-01, -4.0D-01,  4.7D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.750830   2 C  px               12     -0.641001   2 C  px        
+    36     -0.643751   8 H  s                31      0.582927   6 C  px        
+     7      0.552782   1 C  px               33      0.434995   6 C  pz        
+    34     -0.435539   7 H  s                27     -0.370949   6 C  px        
+    48     -0.307636  10 C  pz                8      0.303373   1 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.712206D-01
+              MO Center= -5.5D-02, -5.6D-01,  3.0D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.494690   2 C  pz                9     -0.821338   1 C  pz        
+    17     -0.739482   2 C  py               14     -0.701469   2 C  pz        
+    47     -0.672120  10 C  py               45      0.647120  10 C  s         
+    30     -0.616058   6 C  s                 7     -0.549542   1 C  px        
+    16      0.504598   2 C  px               46     -0.486636  10 C  px        
+
+ Vector   38  Occ=0.000000D+00  E= 9.266660D-01
+              MO Center= -2.0D-01, -1.3D-01, -1.7D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.220042   2 C  py                8     -1.084898   1 C  py        
+    48     -1.049507  10 C  pz               16     -0.761543   2 C  px        
+     7      0.696056   1 C  px                9     -0.680142   1 C  pz        
+    22      0.653936   4 H  s                30      0.643320   6 C  s         
+    47     -0.642866  10 C  py               39     -0.591587   9 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.878704D-01
+              MO Center= -5.1D-01,  2.0D-01, -4.4D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.118706   2 C  px               30     -0.904258   6 C  s         
+    46     -0.788283  10 C  px               50     -0.730001  11 H  s         
+     8      0.715818   1 C  py               38      0.619617   9 H  s         
+    52      0.526679  12 H  s                22     -0.493872   4 H  s         
+    32     -0.488187   6 C  py               18      0.452572   2 C  pz        
+
+ Vector   40  Occ=0.000000D+00  E= 9.919645D-01
+              MO Center=  2.1D-01,  4.9D-02, -7.1D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.370152  10 C  px               17     -1.026050   2 C  py        
+    52     -0.893645  12 H  s                 9     -0.858757   1 C  pz        
+    37     -0.773039   8 H  s                18      0.740568   2 C  pz        
+     8      0.733784   1 C  py               45      0.731205  10 C  s         
+     6     -0.701275   1 C  s                16     -0.696312   2 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.036634D+00
+              MO Center= -4.9D-01,  3.2D-01, -4.3D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.808280   9 H  s                18      0.651756   2 C  pz        
+    50     -0.642940  11 H  s                20      0.609577   3 H  s         
+    38     -0.577237   9 H  s                49      0.554460  11 H  s         
+    21      0.478396   4 H  s                 5     -0.442340   1 C  pz        
+    19     -0.431849   3 H  s                46     -0.423466  10 C  px        
+
+ Vector   42  Occ=0.000000D+00  E= 1.058156D+00
+              MO Center=  9.7D-01, -4.2D-01,  4.2D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.405433   6 C  py               37     -1.324513   8 H  s         
+    35      1.276489   7 H  s                31      0.983637   6 C  px        
+    46     -0.817618  10 C  px               28     -0.681253   6 C  py        
+    52      0.635494  12 H  s                33     -0.605730   6 C  pz        
+     8     -0.548044   1 C  py               22      0.531234   4 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.079352D+00
+              MO Center= -9.4D-01, -2.0D-01, -5.7D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.126130   3 H  s                39     -0.908591   9 H  s         
+    22     -0.884844   4 H  s                19     -0.756482   3 H  s         
+    16     -0.623752   2 C  px               38      0.552302   9 H  s         
+    50      0.531959  11 H  s                21      0.514283   4 H  s         
+     9      0.466929   1 C  pz               48     -0.468929  10 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.086180D+00
+              MO Center= -6.3D-01, -2.5D-01,  2.0D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.812133   5 H  s                24     -0.641363   5 H  s         
+    22      0.575392   4 H  s                46      0.551616  10 C  px        
+    21     -0.541826   4 H  s                32     -0.534991   6 C  py        
+    49      0.514758  11 H  s                51     -0.498568  12 H  s         
+    31     -0.469481   6 C  px                9     -0.405942   1 C  pz        
+
+ Vector   45  Occ=0.000000D+00  E= 1.122087D+00
+              MO Center= -2.3D-02, -4.0D-01,  1.9D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.073428   5 H  s                23     -0.736422   5 H  s         
+    35     -0.693875   7 H  s                51     -0.659865  12 H  s         
+    52      0.574005  12 H  s                31      0.544535   6 C  px        
+    37     -0.503427   8 H  s                 6     -0.469042   1 C  s         
+    30      0.457106   6 C  s                 9     -0.414108   1 C  pz        
+
+ Vector   46  Occ=0.000000D+00  E= 1.138899D+00
+              MO Center=  1.8D-01,  5.4D-01, -1.5D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.156992  10 C  py               17      1.031100   2 C  py        
+    52     -1.035563  12 H  s                16     -0.881532   2 C  px        
+    50     -0.715482  11 H  s                31     -0.679158   6 C  px        
+    18     -0.580418   2 C  pz               30      0.572786   6 C  s         
+    37      0.561676   8 H  s                49      0.558678  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.177838D+00
+              MO Center= -4.8D-02, -1.5D-01, -4.4D-02, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.579211   2 C  px               30     -1.583778   6 C  s         
+    17     -1.301162   2 C  py               31      1.272913   6 C  px        
+    45      1.072787  10 C  s                18      1.000742   2 C  pz        
+     8      0.856600   1 C  py               12     -0.613386   2 C  px        
+    35     -0.581045   7 H  s                15      0.568853   2 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.431834D+00
+              MO Center=  5.1D-01, -3.5D-01,  2.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.393206   6 C  s                26     -1.278652   6 C  s         
+    11     -0.930791   2 C  s                15      0.905357   2 C  s         
+    16     -0.769477   2 C  px               35     -0.665783   7 H  s         
+    37     -0.598930   8 H  s                 6      0.572574   1 C  s         
+     2     -0.551900   1 C  s                17      0.503247   2 C  py        
+
+ Vector   49  Occ=0.000000D+00  E= 1.508935D+00
+              MO Center=  6.5D-01, -4.7D-01,  2.9D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.205007   2 C  py               16      2.344663   2 C  px        
+    32     -2.192842   6 C  py               45     -1.751458  10 C  s         
+    31     -1.446523   6 C  px                6      1.413646   1 C  s         
+    18     -1.366889   2 C  pz               33      1.023500   6 C  pz        
+     7      0.874282   1 C  px               35     -0.747432   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.758152D+00
+              MO Center=  3.9D-01, -2.5D-01,  1.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.496470   6 C  s                 6     -2.157192   1 C  s         
+    45     -1.844031  10 C  s                16     -1.641061   2 C  px        
+    15     -1.505067   2 C  s                26     -1.270334   6 C  s         
+     2      1.017457   1 C  s                41      0.979631  10 C  s         
+    31     -0.830847   6 C  px               11      0.661631   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.889471D+00
+              MO Center=  1.8D-01,  3.6D-02,  5.4D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.183401   2 C  s                45     -2.944552  10 C  s         
+    30     -2.540487   6 C  s                 6     -2.077517   1 C  s         
+    11     -1.655427   2 C  s                41      1.040259  10 C  s         
+     2      0.739410   1 C  s                31      0.660643   6 C  px        
+    47      0.634137  10 C  py               16      0.603754   2 C  px        
+
+ Vector   52  Occ=0.000000D+00  E= 2.053397D+00
+              MO Center= -5.6D-01,  5.4D-02, -2.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.434521   1 C  s                45     -3.880550  10 C  s         
+    17      2.282078   2 C  py               16      1.835351   2 C  px        
+     2     -1.563043   1 C  s                41      1.433790  10 C  s         
+    47      0.942018  10 C  py                7      0.849304   1 C  px        
+    18     -0.820728   2 C  pz               32     -0.750123   6 C  py        
 
 
  center of mass
  --------------
- x =   0.15534813 y =  -0.22788350 z =   0.08311623
+ x =   0.15535080 y =  -0.22788466 z =   0.08311401
 
  moments of inertia (a.u.)
  ------------------
-         208.291182617240         -23.949603984511         -21.331021304005
-         -23.949603984511         242.683519067559          71.840754181270
-         -21.331021304005          71.840754181270         340.084516721497
+         208.291288424203         -23.949676982934         -21.331422026151
+         -23.949676982934         242.683409378069          71.840665947396
+         -21.331422026151          71.840665947396         340.083984703540
 
      Multipole analysis of the density
      ---------------------------------
@@ -14854,19 +23749,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.173744     -2.044687     -2.044687      3.915630
-     1   0 1 0      0.076288      3.517851      3.517851     -6.959414
-     1   0 0 1     -0.064700     -1.083713     -1.083713      2.102726
+     1   1 0 0     -0.173917     -2.044808     -2.044808      3.915698
+     1   0 1 0      0.076282      3.517863      3.517863     -6.959444
+     1   0 0 1     -0.064809     -1.083739     -1.083739      2.102669
 
-     2   2 0 0    -19.248121    -70.622660    -70.622660    121.997198
-     2   1 1 0      0.475020     -7.475971     -7.475971     15.426963
-     2   1 0 1     -0.004137     -6.483035     -6.483035     12.961934
-     2   0 2 0    -19.484826    -60.489720    -60.489720    101.494614
-     2   0 1 1     -0.406145     22.525343     22.525343    -45.456832
-     2   0 0 2    -20.483171    -29.940328    -29.940328     39.397485
+     2   2 0 0    -19.248709    -70.622851    -70.622851    121.996992
+     2   1 1 0      0.475096     -7.475943     -7.475943     15.426982
+     2   1 0 1     -0.004201     -6.483170     -6.483170     12.962138
+     2   0 2 0    -19.485300    -60.489919    -60.489919    101.494538
+     2   0 1 1     -0.405996     22.525365     22.525365    -45.456725
+     2   0 0 2    -20.483333    -29.940482    -29.940482     39.397630
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -14887,28 +23843,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.252688  -1.562523   0.333124   -0.003028  -0.002980  -0.002796
-   2 C       0.301108  -0.273869   0.164367   -0.005717   0.014066  -0.033232
-   3 H      -2.921988  -2.086178  -1.540785    0.002082   0.001214   0.006325
-   4 H      -3.657159  -0.296397   1.154040    0.003041  -0.003263  -0.001753
-   5 H      -2.162411  -3.261334   1.485606   -0.001174   0.003719  -0.002037
-   6 C       2.394437  -1.310466   1.097878   -0.002875  -0.002139  -0.008628
-   7 H       2.360182  -3.010067   2.223333   -0.000343   0.007888   0.002884
-   8 H       4.204575  -0.354636   0.960032   -0.000431  -0.000176  -0.000133
-   9 H       0.044242   1.293410  -3.118599    0.009739  -0.039541  -0.007078
-  10 C       0.357228   2.178973  -1.168608   -0.007732   0.020064   0.037763
-  11 H      -0.992005   3.538111  -0.407179    0.007402   0.000976   0.011684
-  12 H       2.239681   3.024989  -1.214290   -0.000964   0.000171  -0.003000
+   1 C      -2.252682  -1.562523   0.333119   -0.003023  -0.002977  -0.002793
+   2 C       0.301117  -0.273883   0.164354   -0.005708   0.014060  -0.033233
+   3 H      -2.921993  -2.086177  -1.540788    0.002081   0.001213   0.006322
+   4 H      -3.657155  -0.296398   1.154045    0.003039  -0.003262  -0.001752
+   5 H      -2.162408  -3.261334   1.485601   -0.001174   0.003720  -0.002037
+   6 C       2.394436  -1.310459   1.097887   -0.002874  -0.002137  -0.008625
+   7 H       2.360178  -3.010059   2.223331   -0.000344   0.007892   0.002881
+   8 H       4.204569  -0.354637   0.960040   -0.000438  -0.000179  -0.000134
+   9 H       0.044236   1.293403  -3.118605    0.009738  -0.039546  -0.007082
+  10 C       0.357228   2.178973  -1.168609   -0.007727   0.020070   0.037768
+  11 H      -0.992004   3.538120  -0.407157    0.007399   0.000979   0.011686
+  12 H       2.239680   3.024986  -1.214298   -0.000969   0.000168  -0.003000
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     9
- neb: final energy  -156.35812143563169     
+ neb: final energy  -156.35812065106177     
  neb: running bead                    10
 
                                  NWChem DFT Module
@@ -14918,6 +23874,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -14934,9 +23900,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -14965,7 +23931,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -14977,306 +23943,565 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:     97.9
-   Time prior to 1st pass:     97.9
+   Time after variat. SCF:     18.6
+   Time prior to 1st pass:     18.6
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 216320
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.906D+05 #integrals = 8.812D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1153556
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3641107059 -2.76D+02  4.82D-03  4.81D-02    98.5
- d= 0,ls=0.0,diis     2   -156.3730663170 -8.96D-03  1.07D-03  8.78D-04    98.8
- d= 0,ls=0.0,diis     3   -156.3730636816  2.64D-06  5.80D-04  1.38D-03    99.1
- d= 0,ls=0.0,diis     4   -156.3732330441 -1.69D-04  1.65D-04  6.61D-05    99.4
- d= 0,ls=0.0,diis     5   -156.3732411918 -8.15D-06  4.77D-05  1.16D-05    99.7
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3732427319 -1.54D-06  8.72D-06  8.33D-08   100.0
- d= 0,ls=0.0,diis     7   -156.3732427468 -1.49D-08  3.84D-06  1.10D-08   100.3
+ d= 0,ls=0.0,diis     1   -156.3641119017 -2.76D+02  4.82D-03  4.81D-02    18.7
+ d= 0,ls=0.0,diis     2   -156.3730672286 -8.96D-03  1.07D-03  8.70D-04    18.7
+ d= 0,ls=0.0,diis     3   -156.3730668610  3.68D-07  5.76D-04  1.35D-03    18.7
+ d= 0,ls=0.0,diis     4   -156.3732328864 -1.66D-04  1.65D-04  6.60D-05    18.8
+ d= 0,ls=0.0,diis     5   -156.3732410063 -8.12D-06  4.78D-05  1.16D-05    18.8
+ d= 0,ls=0.0,diis     6   -156.3732425508 -1.54D-06  8.70D-06  8.34D-08    18.9
+ d= 0,ls=0.0,diis     7   -156.3732425657 -1.50D-08  2.25D-06  1.10D-08    18.9
 
 
-         Total DFT energy =     -156.373242746821
-      One electron energy =     -444.503492701740
-           Coulomb energy =      193.517067110388
-    Exchange-Corr. energy =      -24.588202100979
+         Total DFT energy =     -156.373242565727
+      One electron energy =     -444.503492702773
+           Coulomb energy =      193.517067004684
+    Exchange-Corr. energy =      -24.588201813149
  Nuclear repulsion energy =      119.201384945510
 
- Numeric. integr. density =       31.999996898893
+ Numeric. integr. density =       31.999996898936
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.3s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.010163D+01
+ Vector    1  Occ=2.000000D+00  E=-1.013012D+01
+              MO Center=  1.8D-01, -1.8D-01,  9.5D-02, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985518   2 C  s                11      0.109937   2 C  s         
+    15     -0.094795   2 C  s                30      0.033128   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011318D+01
+              MO Center= -5.0D-01,  1.2D-01, -2.5D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.702181   1 C  s                40     -0.693081  10 C  s         
+     2      0.081658   1 C  s                41     -0.080640  10 C  s         
+     6     -0.072614   1 C  s                45      0.071815  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011267D+01
+              MO Center= -4.8D-01,  1.4D-01, -2.6D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.701352  10 C  s                 1      0.692242   1 C  s         
+    41      0.078458  10 C  s                 2      0.077399   1 C  s         
+    45     -0.061655  10 C  s                 6     -0.060711   1 C  s         
+    10      0.028169   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010165D+01
               MO Center=  1.3D+00, -6.9D-01,  6.7D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985098   6 C  s         
+    25      0.985098   6 C  s                26      0.106434   6 C  s         
+    30     -0.080914   6 C  s                15      0.025170   2 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.026428D-01
+ Vector    5  Occ=2.000000D+00  E=-8.026508D-01
               MO Center=  1.2D-01, -1.5D-01,  6.5D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.333148   2 C  s                 6      0.239429   1 C  s         
-    45      0.239385  10 C  s                30      0.199219   6 C  s         
-    11      0.171767   2 C  s                10     -0.162037   2 C  s         
+    15      0.333154   2 C  s                 6      0.239398   1 C  s         
+    45      0.239394  10 C  s                30      0.199233   6 C  s         
+    11      0.171770   2 C  s                10     -0.162038   2 C  s         
+    26      0.113931   6 C  s                25     -0.103199   6 C  s         
+     1     -0.099509   1 C  s                40     -0.099508  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.902347D-01
+ Vector    6  Occ=2.000000D+00  E=-6.902382D-01
               MO Center= -4.4D-01,  1.1D-01, -2.3D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.461790   1 C  s                45     -0.461588  10 C  s         
-     1     -0.151398   1 C  s                40      0.151336  10 C  s         
+     6      0.461702   1 C  s                45     -0.461674  10 C  s         
+     1     -0.151372   1 C  s                40      0.151363  10 C  s         
+     2      0.143110   1 C  s                41     -0.143101  10 C  s         
+    13     -0.109775   2 C  py               23      0.093286   5 H  s         
+    51     -0.093283  12 H  s                19      0.084652   3 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.783564D-01
-              MO Center=  3.9D-01, -2.7D-01,  2.0D-01, r^2= 2.8D+00
+ Vector    7  Occ=2.000000D+00  E=-6.783649D-01
+              MO Center=  3.9D-01, -2.8D-01,  2.0D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.416777   6 C  s                 6     -0.292672   1 C  s         
-    45     -0.292998  10 C  s                26      0.172647   6 C  s         
-    25     -0.163781   6 C  s                12      0.160262   2 C  px        
+    30      0.416778   6 C  s                 6     -0.292820   1 C  s         
+    45     -0.292865  10 C  s                26      0.172646   6 C  s         
+    25     -0.163779   6 C  s                12      0.160289   2 C  px        
+     1      0.095766   1 C  s                40      0.095781  10 C  s         
+    34      0.094884   7 H  s                36      0.094884   8 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.206127D-01
+ Vector    8  Occ=2.000000D+00  E=-5.206201D-01
               MO Center=  4.6D-01, -3.1D-01,  2.5D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.464189   2 C  s                30     -0.283498   6 C  s         
-     6     -0.185780   1 C  s                45     -0.185788  10 C  s         
-    27     -0.175026   6 C  px        
+    15      0.464190   2 C  s                30     -0.283501   6 C  s         
+     6     -0.185790   1 C  s                45     -0.185789  10 C  s         
+    27     -0.175036   6 C  px                3      0.138934   1 C  px        
+    11      0.138915   2 C  s                43     -0.139363  10 C  py        
+    10     -0.134609   2 C  s                34     -0.126490   7 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.517850D-01
+ Vector    9  Occ=2.000000D+00  E=-4.517925D-01
               MO Center=  4.5D-01, -3.0D-01,  2.4D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.211513   6 C  py                3     -0.172501   1 C  px        
-    13      0.161589   2 C  py        
+    28      0.211523   6 C  py                3     -0.172489   1 C  px        
+    13      0.161586   2 C  py               27      0.148647   6 C  px        
+    34     -0.143829   7 H  s                36      0.143828   8 H  s         
+    32      0.136725   6 C  py               17      0.117388   2 C  py        
+    35     -0.116370   7 H  s                37      0.116370   8 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.432368D-01
+ Vector   10  Occ=2.000000D+00  E=-4.432436D-01
               MO Center=  1.8D-01, -1.8D-01,  9.6D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.193752   1 C  py               42     -0.194527  10 C  px        
-    12     -0.192453   2 C  px               27      0.178821   6 C  px        
-    23     -0.150698   5 H  s                51     -0.150677  12 H  s         
+     4      0.193737   1 C  py               42     -0.194535  10 C  px        
+    12     -0.192453   2 C  px               27      0.178837   6 C  px        
+    23     -0.150685   5 H  s                51     -0.150687  12 H  s         
+    46     -0.142955  10 C  px                8      0.138633   1 C  py        
+    16     -0.127310   2 C  px               30      0.124616   6 C  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.295918D-01
+ Vector   11  Occ=2.000000D+00  E=-4.295930D-01
               MO Center= -5.7D-01,  1.7D-01, -3.0D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.210420   1 C  pz               44      0.210084  10 C  pz        
-     9      0.155156   1 C  pz               48      0.155047  10 C  pz        
+     5      0.210393   1 C  pz               44      0.210112  10 C  pz        
+     9      0.155135   1 C  pz               48      0.155070  10 C  pz        
+    21      0.137486   4 H  s                19     -0.136782   3 H  s         
+    38     -0.137378   9 H  s                49      0.136880  11 H  s         
+    14      0.133417   2 C  pz                4      0.129615   1 C  py        
 
- Vector   12  Occ=2.000000D+00  E=-3.842897D-01
+ Vector   12  Occ=2.000000D+00  E=-3.842898D-01
               MO Center= -7.3D-01,  2.5D-01, -3.8D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.233815   1 C  pz               44     -0.233980  10 C  pz        
-     9      0.187200   1 C  pz               48     -0.187231  10 C  pz        
-    21      0.162237   4 H  s                38      0.162130   9 H  s         
-    19     -0.160828   3 H  s                49     -0.161005  11 H  s         
+     5      0.233837   1 C  pz               44     -0.233961  10 C  pz        
+     9      0.187218   1 C  pz               48     -0.187219  10 C  pz        
+    21      0.162249   4 H  s                38      0.162113   9 H  s         
+    19     -0.160842   3 H  s                49     -0.160991  11 H  s         
+    22      0.147562   4 H  s                39      0.147430   9 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.691753D-01
+ Vector   13  Occ=2.000000D+00  E=-3.691804D-01
               MO Center=  5.6D-02, -1.2D-01,  3.0D-02, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.243251  10 C  px                4      0.192805   1 C  py        
-    46      0.191501  10 C  px               23     -0.174401   5 H  s         
-    51      0.174254  12 H  s                24     -0.164930   5 H  s         
-    52      0.164791  12 H  s                28     -0.154218   6 C  py        
-     8      0.152090   1 C  py        
+    42      0.243377  10 C  px                4      0.192760   1 C  py        
+    46      0.191604  10 C  px               23     -0.174330   5 H  s         
+    51      0.174320  12 H  s                24     -0.164863   5 H  s         
+    52      0.164855  12 H  s                28     -0.154292   6 C  py        
+     8      0.152043   1 C  py                5     -0.137433   1 C  pz        
 
- Vector   14  Occ=2.000000D+00  E=-3.646583D-01
-              MO Center= -8.0D-02, -5.7D-02, -4.2D-02, r^2= 3.3D+00
+ Vector   14  Occ=2.000000D+00  E=-3.646640D-01
+              MO Center= -8.0D-02, -5.8D-02, -4.2D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.225499   2 C  px                3     -0.202877   1 C  px        
-    27     -0.202495   6 C  px               42     -0.176930  10 C  px        
-     7     -0.157157   1 C  px               46     -0.151651  10 C  px        
+    12      0.225478   2 C  px                3     -0.202938   1 C  px        
+    27     -0.202560   6 C  px               42     -0.176752  10 C  px        
+     7     -0.157203   1 C  px               46     -0.151509  10 C  px        
+    16      0.141808   2 C  px               14      0.119074   2 C  pz        
+    31     -0.111583   6 C  px               20      0.110158   3 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.344639D-01
+ Vector   15  Occ=2.000000D+00  E=-3.344711D-01
               MO Center=  2.9D-01, -2.3D-01,  1.6D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.226422   2 C  py               43     -0.220016  10 C  py        
-     3     -0.205823   1 C  px               47     -0.172124  10 C  py        
-    12      0.159197   2 C  px                7     -0.157689   1 C  px        
-    17      0.156465   2 C  py               35      0.153453   7 H  s         
-    37     -0.153443   8 H  s         
+    13      0.226421   2 C  py               43     -0.220013  10 C  py        
+     3     -0.205829   1 C  px               47     -0.172119  10 C  py        
+    12      0.159212   2 C  px                7     -0.157688   1 C  px        
+    17      0.156468   2 C  py               35      0.153439   7 H  s         
+    37     -0.153437   8 H  s                 4     -0.149013   1 C  py        
 
- Vector   16  Occ=2.000000D+00  E=-2.416960D-01
+ Vector   16  Occ=2.000000D+00  E=-2.417054D-01
               MO Center=  5.9D-01, -3.7D-01,  3.1D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.316714   6 C  pz               29      0.292463   6 C  pz        
-    18      0.260717   2 C  pz               14      0.259045   2 C  pz        
-    32      0.194883   6 C  py               28      0.179977   6 C  py        
-    17      0.160795   2 C  py               13      0.159599   2 C  py        
+    33      0.316715   6 C  pz               29      0.292468   6 C  pz        
+    18      0.260710   2 C  pz               14      0.259041   2 C  pz        
+    32      0.194884   6 C  py               28      0.179980   6 C  py        
+    17      0.160791   2 C  py               13      0.159597   2 C  py        
+    20      0.124914   3 H  s                22     -0.125349   4 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.569585D-02
+ Vector   17  Occ=0.000000D+00  E= 3.568761D-02
               MO Center=  5.3D-01, -3.4D-01,  2.8D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.536307   6 C  pz               18      0.517157   2 C  pz        
-    32     -0.329513   6 C  py               17      0.318240   2 C  py        
-    14      0.313830   2 C  pz               29     -0.287820   6 C  pz        
-    22     -0.260995   4 H  s                39      0.260743   9 H  s         
-    20      0.258751   3 H  s                50     -0.258980  11 H  s         
+    33     -0.536302   6 C  pz               18      0.517164   2 C  pz        
+    32     -0.329511   6 C  py               17      0.318245   2 C  py        
+    14      0.313838   2 C  pz               29     -0.287822   6 C  pz        
+    22     -0.260974   4 H  s                39      0.260733   9 H  s         
+    20      0.258732   3 H  s                50     -0.258971  11 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.199265D-01
+ Vector   18  Occ=0.000000D+00  E= 1.199258D-01
               MO Center= -1.8D-01, -1.1D-02, -9.5D-02, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.236370   1 C  s                45      1.236211  10 C  s         
-    24     -0.696000   5 H  s                52     -0.695906  12 H  s         
-    30      0.662173   6 C  s                20     -0.621397   3 H  s         
-    22     -0.619887   4 H  s                39     -0.619985   9 H  s         
-    50     -0.621149  11 H  s                35     -0.526078   7 H  s         
+     6      1.236246   1 C  s                45      1.236239  10 C  s         
+    24     -0.695986   5 H  s                52     -0.696002  12 H  s         
+    30      0.662251   6 C  s                20     -0.621311   3 H  s         
+    22     -0.619801   4 H  s                39     -0.619959   9 H  s         
+    50     -0.621131  11 H  s                35     -0.526119   7 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.580465D-01
-              MO Center= -2.6D-01,  2.6D-02, -1.4D-01, r^2= 5.7D+00
+ Vector   19  Occ=0.000000D+00  E= 1.580452D-01
+              MO Center= -2.6D-01,  2.7D-02, -1.4D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.780519   5 H  s                46     -0.779562  10 C  px        
-    52      0.780205  12 H  s                22     -0.664283   4 H  s         
-    39     -0.665184   9 H  s                20     -0.657446   3 H  s         
-    50     -0.656080  11 H  s                 8      0.533526   1 C  py        
-    35      0.453518   7 H  s                37      0.453125   8 H  s         
+    24      0.780264   5 H  s                46     -0.779683  10 C  px        
+    52      0.780300  12 H  s                22     -0.664223   4 H  s         
+    39     -0.665335   9 H  s                20     -0.657381   3 H  s         
+    50     -0.656243  11 H  s                 8      0.533342   1 C  py        
+    35      0.453295   7 H  s                37      0.453337   8 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.658980D-01
-              MO Center=  6.2D-01, -3.8D-01,  3.3D-01, r^2= 5.3D+00
+ Vector   20  Occ=0.000000D+00  E= 1.658926D-01
+              MO Center=  6.2D-01, -3.9D-01,  3.3D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.956340   7 H  s                37     -0.956581   8 H  s         
-    32      0.636846   6 C  py                6      0.536525   1 C  s         
-    45     -0.536655  10 C  s                24      0.515645   5 H  s         
-    52     -0.516018  12 H  s                 8      0.489976   1 C  py        
-    31      0.448299   6 C  px               46      0.443434  10 C  px        
+    35      0.956509   7 H  s                37     -0.956517   8 H  s         
+    32      0.636935   6 C  py                6      0.536383   1 C  s         
+    45     -0.536429  10 C  s                24      0.515914   5 H  s         
+    52     -0.515855  12 H  s                 8      0.490107   1 C  py        
+    31      0.448228   6 C  px               46      0.443204  10 C  px        
 
- Vector   21  Occ=0.000000D+00  E= 1.829031D-01
+ Vector   21  Occ=0.000000D+00  E= 1.829025D-01
               MO Center= -5.7D-01,  1.7D-01, -3.0D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.639418   1 C  s                45     -1.639322  10 C  s         
-    24     -0.812135   5 H  s                52      0.811977  12 H  s         
-    22     -0.761198   4 H  s                39      0.759543   9 H  s         
-    20     -0.753459   3 H  s                50      0.755229  11 H  s         
-     7     -0.313688   1 C  px               47     -0.313239  10 C  py        
+     6      1.639473   1 C  s                45     -1.639423  10 C  s         
+    24     -0.812066   5 H  s                52      0.811993  12 H  s         
+    22     -0.761235   4 H  s                39      0.759528   9 H  s         
+    20     -0.753512   3 H  s                50      0.755250  11 H  s         
+     7     -0.313674   1 C  px               47     -0.313172  10 C  py        
 
- Vector   22  Occ=0.000000D+00  E= 1.944998D-01
+ Vector   22  Occ=0.000000D+00  E= 1.944939D-01
               MO Center=  1.1D+00, -6.2D-01,  6.0D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.848954   6 C  s                35     -1.092158   7 H  s         
-    37     -1.091729   8 H  s                 6     -0.819221   1 C  s         
-    45     -0.819715  10 C  s                24      0.718887   5 H  s         
-    52      0.719100  12 H  s                16     -0.383822   2 C  px        
-    31      0.297629   6 C  px               46     -0.254093  10 C  px        
+    30      1.848934   6 C  s                35     -1.092072   7 H  s         
+    37     -1.091757   8 H  s                 6     -0.819422   1 C  s         
+    45     -0.819547  10 C  s                24      0.718957   5 H  s         
+    52      0.719106  12 H  s                16     -0.383840   2 C  px        
+    31      0.297630   6 C  px               46     -0.254157  10 C  px        
 
  Vector   23  Occ=0.000000D+00  E= 1.976117D-01
-              MO Center= -8.2D-01,  2.9D-01, -4.3D-01, r^2= 4.2D+00
+              MO Center= -8.2D-01,  2.9D-01, -4.4D-01, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.940153   3 H  s                22     -0.935868   4 H  s         
-    39      0.935773   9 H  s                50     -0.938663  11 H  s         
-     9      0.822124   1 C  pz               48      0.814858  10 C  pz        
-    47      0.508841  10 C  py                8      0.504473   1 C  py        
-    18     -0.483307   2 C  pz               17     -0.289872   2 C  py        
+    20      0.939598   3 H  s                22     -0.935328   4 H  s         
+    39      0.936335   9 H  s                50     -0.939207  11 H  s         
+     9      0.821690   1 C  pz               48      0.815295  10 C  pz        
+    47      0.509101  10 C  py                8      0.504203   1 C  py        
+    18     -0.483294   2 C  pz               17     -0.289865   2 C  py        
 
- Vector   24  Occ=0.000000D+00  E= 2.036234D-01
+ Vector   24  Occ=0.000000D+00  E= 2.036249D-01
               MO Center= -9.2D-01,  3.3D-01, -4.8D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.995232   3 H  s                50      0.995536  11 H  s         
-    22     -0.987503   4 H  s                39     -0.989304   9 H  s         
-     9      0.789017   1 C  pz               48     -0.784696  10 C  pz        
-    47     -0.491179  10 C  py                8      0.486094   1 C  py        
-     5      0.205116   1 C  pz               44     -0.203061  10 C  pz        
+    20      0.995759   3 H  s                50      0.994997  11 H  s         
+    22     -0.988025   4 H  s                39     -0.988788   9 H  s         
+     9      0.789479   1 C  pz               48     -0.784236  10 C  pz        
+    47     -0.490890  10 C  py                8      0.486373   1 C  py        
+     5      0.205246   1 C  pz               44     -0.202933  10 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.354630D-01
+ Vector   25  Occ=0.000000D+00  E= 2.354596D-01
               MO Center=  2.4D-01, -2.1D-01,  1.3D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.051976   5 H  s                52     -1.052120  12 H  s         
-    46      0.870813  10 C  px               35     -0.748805   7 H  s         
-    37      0.748901   8 H  s                 8      0.567302   1 C  py        
-     7     -0.552547   1 C  px               22     -0.496315   4 H  s         
-    39      0.497526   9 H  s                20     -0.486584   3 H  s         
+    24      1.052043   5 H  s                52     -1.052032  12 H  s         
+    46      0.870766  10 C  px               35     -0.748824   7 H  s         
+    37      0.748825   8 H  s                 8      0.567374   1 C  py        
+     7     -0.552532   1 C  px               22     -0.496374   4 H  s         
+    39      0.497545   9 H  s                20     -0.486644   3 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.484785D-01
+ Vector   26  Occ=0.000000D+00  E= 2.484744D-01
               MO Center= -2.2D-01,  7.7D-03, -1.2D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.837176   2 C  s                 6     -1.078616   1 C  s         
-    45     -1.078583  10 C  s                47      0.932549  10 C  py        
-     7     -0.887183   1 C  px               30     -0.702383   6 C  s         
-     8     -0.615103   1 C  py               16     -0.580553   2 C  px        
-    48     -0.531485  10 C  pz               18     -0.306640   2 C  pz        
+    15      2.837196   2 C  s                 6     -1.078599   1 C  s         
+    45     -1.078595  10 C  s                47      0.932562  10 C  py        
+     7     -0.887162   1 C  px               30     -0.702398   6 C  s         
+     8     -0.615069   1 C  py               16     -0.580494   2 C  px        
+    48     -0.531482  10 C  pz               18     -0.306645   2 C  pz        
 
- Vector   27  Occ=0.000000D+00  E= 3.447400D-01
+ Vector   27  Occ=0.000000D+00  E= 3.447351D-01
               MO Center=  2.6D-01, -2.2D-01,  1.4D-01, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.805058   2 C  py                7      1.299030   1 C  px        
-    16      1.269571   2 C  px               32     -1.137248   6 C  py        
-     6      1.121735   1 C  s                45     -1.121810  10 C  s         
-    35     -1.105535   7 H  s                37      1.105550   8 H  s         
-    47      1.096589  10 C  py               18     -0.807042   2 C  pz        
+    17      1.805035   2 C  py                7      1.299055   1 C  px        
+    16      1.269578   2 C  px               32     -1.137226   6 C  py        
+     6      1.121753   1 C  s                45     -1.121762  10 C  s         
+    35     -1.105532   7 H  s                37      1.105526   8 H  s         
+    47      1.096550  10 C  py               18     -0.807027   2 C  pz        
 
- Vector   28  Occ=0.000000D+00  E= 4.363966D-01
+ Vector   28  Occ=0.000000D+00  E= 4.363899D-01
               MO Center=  1.0D+00, -5.8D-01,  5.5D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.848981   6 C  s                16     -2.507942   2 C  px        
-    31     -2.354500   6 C  px               15     -2.338601   2 C  s         
-    18     -1.324279   2 C  pz               33     -1.243328   6 C  pz        
-    17      1.171899   2 C  py               32      1.100136   6 C  py        
-     8     -0.824133   1 C  py               46      0.809386  10 C  px        
+    30      2.848947   6 C  s                16     -2.507926   2 C  px        
+    31     -2.354481   6 C  px               15     -2.338562   2 C  s         
+    18     -1.324267   2 C  pz               33     -1.243320   6 C  pz        
+    17      1.171885   2 C  py               32      1.100130   6 C  py        
+     8     -0.824137   1 C  py               46      0.809382  10 C  px        
 
- Vector   29  Occ=0.000000D+00  E= 6.484097D-01
+ Vector   29  Occ=0.000000D+00  E= 6.484062D-01
               MO Center= -3.7D-01,  7.7D-02, -1.9D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    46     -0.635044  10 C  px                8      0.579477   1 C  py        
-    42      0.473001  10 C  px                4     -0.453606   1 C  py        
-     9     -0.366877   1 C  pz               23      0.361279   5 H  s         
-    51      0.361266  12 H  s                27     -0.284470   6 C  px        
-     5      0.275035   1 C  pz               15     -0.266909   2 C  s         
+    46     -0.635060  10 C  px                8      0.579431   1 C  py        
+    42      0.473006  10 C  px                4     -0.453587   1 C  py        
+     9     -0.366851   1 C  pz               23      0.361272   5 H  s         
+    51      0.361275  12 H  s                27     -0.284494   6 C  px        
+     5      0.275026   1 C  pz               15     -0.266876   2 C  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.927533D-01
+              MO Center=  1.2D-04, -9.5D-02,  8.2D-04, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.876934   1 C  px               47      0.655598  10 C  py        
+    32     -0.605389   6 C  py                3     -0.549816   1 C  px        
+    48     -0.484967  10 C  pz               43     -0.434193  10 C  py        
+    31     -0.429683   6 C  px               17      0.393326   2 C  py        
+    46     -0.374179  10 C  px               34     -0.312101   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.018777D-01
+              MO Center=  3.6D-01, -2.6D-01,  1.9D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.521717   6 C  pz               48      0.500683  10 C  pz        
+     9      0.492577   1 C  pz               33      0.473959   6 C  pz        
+    14     -0.471150   2 C  pz               28     -0.325858   6 C  py        
+     8      0.302600   1 C  py               32      0.299920   6 C  py        
+    47      0.294613  10 C  py               13     -0.290926   2 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.101779D-01
+              MO Center= -1.2D-01, -4.0D-02, -6.2D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.895911   2 C  px               47     -0.847213  10 C  py        
+     7      0.796973   1 C  px               15     -0.722375   2 C  s         
+     3     -0.582275   1 C  px                8      0.565398   1 C  py        
+    43      0.542867  10 C  py               30     -0.520725   6 C  s         
+    18      0.472983   2 C  pz               48      0.472696  10 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.681761D-01
+              MO Center= -3.4D-01,  6.4D-02, -1.8D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.872168   1 C  pz               48     -0.872484  10 C  pz        
+     8      0.535625   1 C  py               47     -0.535894  10 C  py        
+     5     -0.509340   1 C  pz               44      0.509203  10 C  pz        
+    21     -0.322258   4 H  s                38     -0.321861   9 H  s         
+    19      0.319683   3 H  s                49      0.320074  11 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.129264D-01
+              MO Center=  7.2D-01, -4.3D-01,  3.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.823805   6 C  pz               29     -0.716748   6 C  pz        
+    32      0.507925   6 C  py               18     -0.493470   2 C  pz        
+    28     -0.441382   6 C  py               14      0.413337   2 C  pz        
+    17     -0.302396   2 C  py               13      0.254124   2 C  py        
+    19     -0.242598   3 H  s                21      0.242801   4 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.423192D-01
+              MO Center= -3.4D-02, -7.9D-02, -1.7D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.032797   2 C  py               47      0.785315  10 C  py        
+     7      0.756164   1 C  px               16      0.723631   2 C  px        
+    13     -0.601388   2 C  py                8      0.504995   1 C  py        
+    18     -0.456447   2 C  pz               48     -0.451372  10 C  pz        
+    12     -0.421243   2 C  px               23      0.396992   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.485971D-01
+              MO Center=  1.3D+00, -7.1D-01,  6.9D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.652367   6 C  px               34     -0.649344   7 H  s         
+    36     -0.649340   8 H  s                30      0.532592   6 C  s         
+    27     -0.465489   6 C  px               12     -0.379994   2 C  px        
+    33      0.344084   6 C  pz                7      0.331228   1 C  px        
+    32     -0.305008   6 C  py               46      0.298291  10 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 9.012844D-01
+              MO Center= -1.0D-01, -4.7D-02, -5.4D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.792331   2 C  px               30     -1.466163   6 C  s         
+    46     -1.175363  10 C  px               18      0.942984   2 C  pz        
+     8      0.835472   1 C  py               17     -0.839018   2 C  py        
+     6      0.795390   1 C  s                45      0.795379  10 C  s         
+     9     -0.649073   1 C  pz               24      0.606199   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.301881D-01
+              MO Center= -1.3D-01, -3.6D-02, -6.6D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.234772   1 C  pz               18     -1.232675   2 C  pz        
+    48      1.228516  10 C  pz               47      0.760006  10 C  py        
+     8      0.753170   1 C  py               17     -0.743914   2 C  py        
+    14      0.556627   2 C  pz               20      0.549844   3 H  s         
+    22     -0.549644   4 H  s                39      0.550863   9 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.717124D-01
+              MO Center= -5.6D-01,  1.7D-01, -2.9D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.963155   2 C  px               30     -0.770693   6 C  s         
+    46     -0.513233  10 C  px               18      0.508632   2 C  pz        
+    19      0.490072   3 H  s                21      0.490253   4 H  s         
+    38      0.490229   9 H  s                49      0.490079  11 H  s         
+    17     -0.450053   2 C  py                8      0.446068   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.940744D-01
+              MO Center=  1.0D-01, -1.4D-01,  5.5D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.320468  10 C  px               17     -1.055262   2 C  py        
+     8      0.924068   1 C  py               24      0.773066   5 H  s         
+    52     -0.773070  12 H  s                16     -0.736614   2 C  px        
+     9     -0.726868   1 C  pz                6     -0.703476   1 C  s         
+    45      0.703462  10 C  s                35      0.695318   7 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043950D+00
+              MO Center= -7.2D-01,  2.4D-01, -3.8D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.663730   2 C  pz               20      0.657653   3 H  s         
+    50     -0.658018  11 H  s                22     -0.636494   4 H  s         
+    39      0.635981   9 H  s                19     -0.566684   3 H  s         
+    21      0.564213   4 H  s                38     -0.564002   9 H  s         
+    49      0.566818  11 H  s                17      0.387180   2 C  py        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053022D+00
+              MO Center=  9.5D-01, -5.4D-01,  5.0D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.445801   6 C  py               35      1.313823   7 H  s         
+    37     -1.313848   8 H  s                31      1.008520   6 C  px        
+    46     -0.758083  10 C  px               28     -0.719326   6 C  py        
+    33     -0.630496   6 C  pz                8     -0.531401   1 C  py        
+    27     -0.503674   6 C  px               24     -0.493692   5 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.076836D+00
+              MO Center= -1.0D+00,  3.7D-01, -5.2D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.960243   3 H  s                22     -0.960361   4 H  s         
+    39     -0.958961   9 H  s                50      0.961781  11 H  s         
+     9      0.586241   1 C  pz               21      0.586999   4 H  s         
+    19     -0.582732   3 H  s                38      0.584964   9 H  s         
+    49     -0.584884  11 H  s                48     -0.578967  10 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.085554D+00
+              MO Center= -6.9D-02, -6.3D-02, -3.8D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.763745   5 H  s                51     -0.763779  12 H  s         
+    24     -0.572552   5 H  s                52      0.572584  12 H  s         
+    32     -0.567065   6 C  py               17     -0.523273   2 C  py        
+    46      0.438364  10 C  px               31     -0.397988   6 C  px        
+    16     -0.368979   2 C  px                7     -0.361036   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110006D+00
+              MO Center=  3.0D-01, -2.4D-01,  1.6D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.942694   5 H  s                52      0.942698  12 H  s         
+    23     -0.764199   5 H  s                51     -0.764170  12 H  s         
+    31      0.638192   6 C  px               35     -0.622676   7 H  s         
+    37     -0.622693   8 H  s                30      0.406501   6 C  s         
+    27     -0.401043   6 C  px               33      0.337023   6 C  pz        
+
+ Vector   46  Occ=0.000000D+00  E= 1.143162D+00
+              MO Center= -6.6D-01,  2.1D-01, -3.5D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.822275   5 H  s                52     -0.822257  12 H  s         
+     8      0.803794   1 C  py               47      0.723518  10 C  py        
+    46      0.618150  10 C  px                6     -0.541399   1 C  s         
+    45      0.541412  10 C  s                19     -0.481556   3 H  s         
+    49      0.480843  11 H  s                21     -0.477456   4 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167231D+00
+              MO Center=  2.7D-01, -2.2D-01,  1.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.714728   2 C  px               30     -1.651545   6 C  s         
+    18      1.433427   2 C  pz               31      1.382786   6 C  px        
+    17     -1.268531   2 C  py               33      0.730257   6 C  pz        
+    35     -0.731803   7 H  s                37     -0.731803   8 H  s         
+    15      0.721897   2 C  s                 6      0.667144   1 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.423013D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.6D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.277978   6 C  s                26     -1.249059   6 C  s         
+    11     -0.929905   2 C  s                15      0.902924   2 C  s         
+    16     -0.764319   2 C  px               35     -0.608782   7 H  s         
+    37     -0.608780   8 H  s                 2     -0.542050   1 C  s         
+    41     -0.542048  10 C  s                 6      0.515920   1 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.516264D+00
+              MO Center=  6.6D-01, -4.0D-01,  3.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.096763   2 C  py               16      2.176527   2 C  px        
+    32     -2.159523   6 C  py               31     -1.517738   6 C  px        
+     6      1.379589   1 C  s                18     -1.381530   2 C  pz        
+    45     -1.379581  10 C  s                33      0.963328   6 C  pz        
+     7      0.863776   1 C  px               35     -0.731862   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.743796D+00
+              MO Center=  4.4D-01, -3.0D-01,  2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.751911   6 C  s                 6     -1.887504   1 C  s         
+    45     -1.887488  10 C  s                15     -1.828987   2 C  s         
+    16     -1.631593   2 C  px               26     -1.315987   6 C  s         
+    31     -0.974571   6 C  px                2      0.937513   1 C  s         
+    41      0.937509  10 C  s                18     -0.861549   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.912797D+00
+              MO Center=  3.4D-02, -1.1D-01,  1.9D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.924809   2 C  s                 6     -2.694697   1 C  s         
+    45     -2.694649  10 C  s                30     -2.158526   6 C  s         
+    11     -1.618840   2 C  s                 2      0.962744   1 C  s         
+    41      0.962722  10 C  s                 7     -0.611281   1 C  px        
+    31      0.569832   6 C  px               24      0.497117   5 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.030872D+00
+              MO Center= -5.0D-01,  1.4D-01, -2.6D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.052585   1 C  s                45     -4.052630  10 C  s         
+    17      2.246875   2 C  py               16      1.580290   2 C  px        
+     2     -1.489550   1 C  s                41      1.489568  10 C  s         
+    18     -1.004469   2 C  pz               32     -0.857901   6 C  py        
+     7      0.751195   1 C  px               47      0.721226  10 C  py        
 
 
  center of mass
@@ -15285,7 +24510,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
  moments of inertia (a.u.)
  ------------------
-         218.714697665963         -25.427927041974         -26.306896330266
+         218.714697665962         -25.427927041974         -26.306896330266
          -25.427927041974         253.103909651598          80.365447815239
          -26.306896330266          80.365447815239         337.642721481740
 
@@ -15296,19 +24521,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.161233     -2.279848     -2.279848      4.398464
-     1   0 1 0      0.075409      3.944960      3.944960     -7.814510
-     1   0 0 1     -0.085075     -1.221739     -1.221739      2.358403
+     1   1 0 0     -0.161353     -2.279908     -2.279908      4.398464
+     1   0 1 0      0.075421      3.944965      3.944965     -7.814510
+     1   0 0 1     -0.085120     -1.221762     -1.221762      2.358403
 
-     2   2 0 0    -19.134259    -70.284938    -70.284938    121.435617
-     2   1 1 0      0.341731     -7.735268     -7.735268     15.812267
-     2   1 0 1      0.230024     -8.014284     -8.014284     16.258593
-     2   0 2 0    -19.453894    -60.751408    -60.751408    102.048922
-     2   0 1 1     -0.813856     25.257176     25.257176    -51.328208
-     2   0 0 2    -20.328931    -33.384328    -33.384328     46.439725
+     2   2 0 0    -19.134061    -70.284839    -70.284839    121.435617
+     2   1 1 0      0.341744     -7.735261     -7.735261     15.812267
+     2   1 0 1      0.230033     -8.014280     -8.014280     16.258593
+     2   0 2 0    -19.453633    -60.751278    -60.751278    102.048922
+     2   0 1 1     -0.813917     25.257145     25.257145    -51.328208
+     2   0 0 2    -20.328700    -33.384213    -33.384213     46.439725
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -15329,1488 +24615,48 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.226707  -1.608650   0.346475    0.000010  -0.000042   0.000044
-   2 C       0.337407  -0.337660   0.179230   -0.000016   0.000006  -0.000006
-   3 H      -2.943952  -2.047265  -1.551153   -0.000013   0.000038   0.000001
-   4 H      -3.604257  -0.345322   1.248940    0.000004   0.000004  -0.000009
-   5 H      -2.129781  -3.363015   1.435774   -0.000001  -0.000001  -0.000018
-   6 C       2.398429  -1.300681   1.267579    0.000004  -0.000001   0.000006
-   7 H       2.336062  -3.053987   2.331375   -0.000010  -0.000010   0.000002
-   8 H       4.222276  -0.370436   1.133953    0.000006   0.000014  -0.000005
-   9 H      -0.229424   1.776195  -3.269169   -0.000010  -0.000001   0.000008
-  10 C       0.387524   2.108087  -1.315387    0.000061   0.000004  -0.000011
-  11 H      -0.916384   3.492716  -0.484430   -0.000024  -0.000017  -0.000020
-  12 H       2.284009   2.930033  -1.354268   -0.000010   0.000006   0.000008
+   1 C      -2.226707  -1.608650   0.346475    0.000012  -0.000043   0.000045
+   2 C       0.337407  -0.337660   0.179230   -0.000008   0.000004  -0.000002
+   3 H      -2.943952  -2.047265  -1.551153   -0.000014   0.000037  -0.000000
+   4 H      -3.604257  -0.345322   1.248940    0.000002   0.000004  -0.000008
+   5 H      -2.129781  -3.363015   1.435774   -0.000002  -0.000001  -0.000018
+   6 C       2.398429  -1.300681   1.267579    0.000002   0.000001   0.000004
+   7 H       2.336062  -3.053987   2.331375   -0.000010  -0.000009   0.000002
+   8 H       4.222276  -0.370436   1.133953    0.000003   0.000012  -0.000005
+   9 H      -0.229424   1.776195  -3.269169   -0.000012  -0.000001   0.000006
+  10 C       0.387524   2.108087  -1.315387    0.000066   0.000006  -0.000010
+  11 H      -0.916384   3.492716  -0.484430   -0.000026  -0.000016  -0.000020
+  12 H       2.284009   2.930033  -1.354268   -0.000012   0.000006   0.000007
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.07   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.21   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                    10
- neb: final energy  -156.37324274682101     
- i,c1(i)=                    1  -2.4571746741435248     
- i,c1(i)=                    2  -1.1995057438455035     
- i,c1(i)=                    3  0.22092952651213982     
- i,c1(i)=                    4   9.7778686343391250E-003
- i,c1(i)=                    5  0.24442352833005818     
- i,c1(i)=                    6   3.5941625723616213E-003
- i,c1(i)=                    7  -2.7493578137102226     
- i,c1(i)=                    8  -2.3915484879211468     
- i,c1(i)=                    9  -1.4528831358317500     
- i,c1(i)=                   10  -4.0683022719599737     
- i,c1(i)=                   11   8.2634883482159943E-002
- i,c1(i)=                   12  0.40572654903125382     
- i,c1(i)=                   13  -2.4189131274911073     
- i,c1(i)=                   14  -2.4556795329805294     
- i,c1(i)=                   15   1.8727499546433930     
- i,c1(i)=                   16   2.3538121451357235     
- i,c1(i)=                   17  -1.3849105022425447     
- i,c1(i)=                   18 -0.25869362523855993     i,c1(i)=                    1  -2.4571746741435248     
- i,c1(i)=                    2  -1.1995057438455035     
- i,c1(i)=                    3  0.22092952651213982     
- i,c1(i)=                    4   9.7778686343391250E-003
- i,c1(i)=                    5  0.24442352833005818     
- i,c1(i)=                    6   3.5941625723616213E-003
- i,c1(i)=                    7  -2.7493578137102226     
- i,c1(i)=                    8  -2.3915484879211468     
- i,c1(i)=                    9  -1.4528831358317500     
- i,c1(i)=                   10  -4.0683022719599737     
- i,c1(i)=                   11   8.2634883482159943E-002
- i,c1(i)=                   12  0.40572654903125382     
- i,c1(i)=                   13  -2.4189131274911073     
- i,c1(i)=                   14  -2.4556795329805294     
- i,c1(i)=                   15   1.8727499546433930     
- i,c1(i)=                   16   2.3538121451357235     
- i,c1(i)=                   17  -1.3849105022425447     
- i,c1(i)=                   18 -0.25869362523855993     
- i,c1(i)=                   19   2.5474569214251486     
- i,c1(i)=                   20  -2.6454657533629131     
- i,c1(i)=                   21   1.3788259424261762     
- i,c1(i)=                   22   4.0624703342569939     
- i,c1(i)=                   23 -0.23067535484234258     
- i,c1(i)=                   24 -0.40700071921955000     
- i,c1(i)=                   25   2.2176784392060469     
- i,c1(i)=                   26  -2.5846082050445074     
- i,c1(i)=                   27  -1.9469347801422354     
- i,c1(i)=                   28  0.11054425664666735     
- i,c1(i)=                   29   2.7639901244381249     
- i,c1(i)=                   30   4.0386182707019963E-002
- i,c1(i)=                   31  -1.5824198526257465     
- i,c1(i)=                   32   3.9075799162213798     
- i,c1(i)=                   33  0.22929124275818830     
- i,c1(i)=                   34   1.8896297932596318     
- i,c1(i)=                   35   3.7737780943670907     
- i,c1(i)=                   36 -0.11707253298324499     
- i,c1(i)=                   37  -2.4313808734136324     
- i,c1(i)=                   38  -1.2452838427476904     
- i,c1(i)=                   39  0.23578708257562653     
- i,c1(i)=                   40   4.4417009130070746E-002
- i,c1(i)=                   41  0.18220140362023843     
- i,c1(i)=                   42   2.6757249219670265E-002
- i,c1(i)=                   43  -2.7711926964608287     
- i,c1(i)=                   44  -2.3529773714611149     
- i,c1(i)=                   45  -1.4646321842557395     
- i,c1(i)=                   46  -4.0166358927668320     
- i,c1(i)=                   47   3.4864502868515210E-002
- i,c1(i)=                   48  0.50102586022295570     
- i,c1(i)=                   49  -2.3861365228209541     
- i,c1(i)=                   50  -2.5586450016287392     
- i,c1(i)=                   51   1.8240556210035290     
- i,c1(i)=                   52   2.3583855004071133     
- i,c1(i)=                   53  -1.3759841621741282     
- i,c1(i)=                   54  -9.3420085915129819E-002
- i,c1(i)=                   55   2.5229997509655848     
- i,c1(i)=                   56  -2.6927718493322343     
- i,c1(i)=                   57   1.4829463167257688     
- i,c1(i)=                    1  -2.4571746741435248     
- i,c1(i)=                    2  -1.1995057438455035     
- i,c1(i)=                    3  0.22092952651213982     
- i,c1(i)=                    4   9.7778686343391250E-003
- i,c1(i)=                    5  0.24442352833005818     
- i,c1(i)=                    6   3.5941625723616213E-003
- i,c1(i)=                    7  -2.7493578137102226     
- i,c1(i)=                    8  -2.3915484879211468     
- i,c1(i)=                    9  -1.4528831358317500     
- i,c1(i)=                   10  -4.0683022719599737     
- i,c1(i)=                   11   8.2634883482159943E-002
- i,c1(i)=                   12  0.40572654903125382     
- i,c1(i)=                   13  -2.4189131274911073     
- i,c1(i)=                   14  -2.4556795329805294     
- i,c1(i)=                   15   1.8727499546433930     
- i,c1(i)=                   16   2.3538121451357235     
- i,c1(i)=                   17  -1.3849105022425447     
- i,c1(i)=                   18 -0.25869362523855993     
- i,c1(i)=                   19   2.5474569214251486     
- i,c1(i)=                   20  -2.6454657533629131     
- i,c1(i)=                   21   1.3788259424261762     
- i,c1(i)=                   22   4.0624703342569939     
- i,c1(i)=                   23 -0.23067535484234258     
- i,c1(i)=                   24 -0.40700071921955000     
- i,c1(i)=                   25   2.2176784392060469     
- i,c1(i)=                   26  -2.5846082050445074     
- i,c1(i)=                   27  -1.9469347801422354     
- i,c1(i)=                   58   4.0803148174214297     
- i,c1(i)=                   28  0.11054425664666735     
- i,c1(i)=                   29   2.7639901244381249     
- i,c1(i)=                   30   4.0386182707019963E-002
- i,c1(i)=                   31  -1.5824198526257465     
- i,c1(i)=                   32   3.9075799162213798     
- i,c1(i)=                   33  0.22929124275818830     
- i,c1(i)=                   34   1.8896297932596318     
- i,c1(i)=                   35   3.7737780943670907     
- i,c1(i)=                   36 -0.11707253298324499     
- i,c1(i)=                   37  -2.4313808734136324     
- i,c1(i)=                   59 -0.24602848965387944     
- i,c1(i)=                   60 -0.23294852029749549     
- i,c1(i)=                   61   1.9472876882512700     
- i,c1(i)=                   38  -1.2452838427476904     
- i,c1(i)=                   39  0.23578708257562653     
- i,c1(i)=                   40   4.4417009130070746E-002
- i,c1(i)=                   62  -2.0978530846714714     
- i,c1(i)=                   63  -2.0903870714558153     
- i,c1(i)=                   64  0.14152145989883722     
- i,c1(i)=                   65   2.6920243028984965     
- i,c1(i)=                   41  0.18220140362023843     
- i,c1(i)=                   42   2.6757249219670265E-002
- i,c1(i)=                   43  -2.7711926964608287     
- i,c1(i)=                   44  -2.3529773714611149     
- i,c1(i)=                   45  -1.4646321842557395     
- i,c1(i)=                   46  -4.0166358927668320     
- i,c1(i)=                   66 -0.11077100234338702     
- i,c1(i)=                   67  -1.5087187963866702     
- i,c1(i)=                   68   3.8616569897396449     
- i,c1(i)=                   69  0.14727892392415326     
- i,c1(i)=                   70   1.9343405744086521     
- i,c1(i)=                   47   3.4864502868515210E-002
- i,c1(i)=                   48  0.50102586022295570     
- i,c1(i)=                   71   3.6788095691418761     
- i,c1(i)=                   72 -0.25677342216884719     
- i,c1(i)=                   49  -2.3861365228209541     
- i,c1(i)=                   50  -2.5586450016287392     
- i,c1(i)=                   51   1.8240556210035290     
- i,c1(i)=                   52   2.3583855004071133     
- i,c1(i)=                   73  -2.4055870726837401     
- i,c1(i)=                   74  -1.2910619416498774     
- i,c1(i)=                   75  0.25064463863911324     
- i,c1(i)=                   76   7.9056149625802374E-002
- i,c1(i)=                   77  0.11997927891041868     
- i,c1(i)=                   78   4.9920335866978909E-002
- i,c1(i)=                   53  -1.3759841621741282     
- i,c1(i)=                   54  -9.3420085915129819E-002
- i,c1(i)=                   55   2.5229997509655848     
- i,c1(i)=                   56  -2.6927718493322343     
- i,c1(i)=                   57   1.4829463167257688     
- i,c1(i)=                   58   4.0803148174214297     
- i,c1(i)=                   79  -2.7930275792114347     
- i,c1(i)=                   80  -2.3144062550010833     
- i,c1(i)=                   81  -1.4763812326797288     
- i,c1(i)=                   82  -3.9649695135736911     
- i,c1(i)=                   59 -0.24602848965387944     
- i,c1(i)=                   60 -0.23294852029749549     
- i,c1(i)=                   61   1.9472876882512700     
- i,c1(i)=                   62  -2.0978530846714714     
- i,c1(i)=                   63  -2.0903870714558153     
- i,c1(i)=                   83  -1.2905877745129531E-002
- i,c1(i)=                   84  0.59632517141465757     
- i,c1(i)=                   85  -2.3533599181508014     
- i,c1(i)=                   86  -2.6616104702769490     
- i,c1(i)=                   87   1.7753612873636651     
- i,c1(i)=                   88   2.3629588556785026     
- i,c1(i)=                   64  0.14152145989883722     
- i,c1(i)=                   65   2.6920243028984965     
- i,c1(i)=                   66 -0.11077100234338702     
- i,c1(i)=                   67  -1.5087187963866702     
- i,c1(i)=                   68   3.8616569897396449     
- i,c1(i)=                   69  0.14727892392415326     
- i,c1(i)=                   89  -1.3670578221057117     
- i,c1(i)=                   90   7.1853453408300294E-002
- i,c1(i)=                   91   2.4985425805060211     
- i,c1(i)=                   92  -2.7400779453015560     
- i,c1(i)=                   93   1.5870666910253615     
- i,c1(i)=                   70   1.9343405744086521     
- i,c1(i)=                   71   3.6788095691418761     
- i,c1(i)=                   72 -0.25677342216884719     
- i,c1(i)=                   94   4.0981593005858663     
- i,c1(i)=                   95 -0.26138162446541630     
- i,c1(i)=                   96  -5.8896321375440951E-002
- i,c1(i)=                   73  -2.4055870726837401     
- i,c1(i)=                   74  -1.2910619416498774     
- i,c1(i)=                   75  0.25064463863911324     
- i,c1(i)=                   97   1.6768969372964935     
- i,c1(i)=                   98  -1.6110979642984353     
- i,c1(i)=                   99  -2.2338393627693947     
- i,c1(i)=                  100  0.17249866315100709     
- i,c1(i)=                   76   7.9056149625802374E-002
- i,c1(i)=                   77  0.11997927891041868     
- i,c1(i)=                   78   4.9920335866978909E-002
- i,c1(i)=                   79  -2.7930275792114347     
- i,c1(i)=                   80  -2.3144062550010833     
- i,c1(i)=                   81  -1.4763812326797288     
- i,c1(i)=                  101   2.6200584813588677     
- i,c1(i)=                  102 -0.26192818739379398     
- i,c1(i)=                  103  -1.4350177401475941     
- i,c1(i)=                  104   3.8157340632579095     
- i,c1(i)=                   82  -3.9649695135736911     
- i,c1(i)=                   83  -1.2905877745129531E-002
- i,c1(i)=                  105   6.5266605090118265E-002
- i,c1(i)=                  106   1.9790513555576723     
- i,c1(i)=                   84  0.59632517141465757     
- i,c1(i)=                   85  -2.3533599181508014     
- i,c1(i)=                   86  -2.6616104702769490     
- i,c1(i)=                   87   1.7753612873636651     
- i,c1(i)=                  107   3.5838410439166610     
- i,c1(i)=                  108 -0.39647431135444944     
- i,c1(i)=                  109  -2.3803466269383242     
- i,c1(i)=                   88   2.3629588556785026     
- i,c1(i)=                   89  -1.3670578221057117     
- i,c1(i)=                  110  -1.3364446404629322     
- i,c1(i)=                  111  0.26439835031241626     
- i,c1(i)=                   90   7.1853453408300294E-002
- i,c1(i)=                   91   2.4985425805060211     
- i,c1(i)=                   92  -2.7400779453015560     
- i,c1(i)=                   93   1.5870666910253615     
- i,c1(i)=                  112  0.11669643802137795     
- i,c1(i)=                  113   5.3579330597680136E-002
- i,c1(i)=                  114   6.5242310673964785E-002
- i,c1(i)=                  115  -2.8149071837109809     
- i,c1(i)=                   94   4.0981593005858663     
- i,c1(i)=                   95 -0.26138162446541630     
- i,c1(i)=                  116  -2.2766548024063091     
- i,c1(i)=                  117  -1.4873663662358239     
- i,c1(i)=                   96  -5.8896321375440951E-002
- i,c1(i)=                   97   1.6768969372964935     
- i,c1(i)=                   98  -1.6110979642984353     
- i,c1(i)=                   99  -2.2338393627693947     
- i,c1(i)=                  100  0.17249866315100709     
- i,c1(i)=                  118  -3.9138299461740167     
- i,c1(i)=                  119  -5.9700016278980396E-002
- i,c1(i)=                  120  0.68942972785160195     
- i,c1(i)=                  121  -2.3212914024202789     
- i,c1(i)=                  122  -2.7618372209954813     
- i,c1(i)=                  123   1.7274248457816397     
- i,c1(i)=                  101   2.6200584813588677     
- i,c1(i)=                  102 -0.26192818739379398     
- i,c1(i)=                  103  -1.4350177401475941     
- i,c1(i)=                  104   3.8157340632579095     
- i,c1(i)=                  105   6.5266605090118265E-002
- i,c1(i)=                  106   1.9790513555576723     
- i,c1(i)=                  124   2.3700114156146830     
- i,c1(i)=                  125  -1.3588549095263671     
- i,c1(i)=                  126  0.24357022218191815     
- i,c1(i)=                  127   2.4754527576824605     
- i,c1(i)=                  128  -2.7864235737789946     
- i,c1(i)=                  107   3.5838410439166610     
- i,c1(i)=                  108 -0.39647431135444944     
- i,c1(i)=                  109  -2.3803466269383242     
- i,c1(i)=                  129   1.6932639443647450     
- i,c1(i)=                  130   4.1163112594878442     
- i,c1(i)=                  131 -0.27685066144199821     
- i,c1(i)=                  110  -1.3364446404629322     
- i,c1(i)=                  111  0.26439835031241626     
- i,c1(i)=                  132  0.11105513039933931     
- i,c1(i)=                  133   1.4035428884959091     
- i,c1(i)=                  134  -1.1267310575305918     
- i,c1(i)=                  112  0.11669643802137795     
- i,c1(i)=                  113   5.3579330597680136E-002
- i,c1(i)=                  114   6.5242310673964785E-002
- i,c1(i)=                  115  -2.8149071837109809     
- i,c1(i)=                  135  -2.3780627838566439     
- i,c1(i)=                  136  0.20311597958594430     
- i,c1(i)=                  137   2.5488219261002252     
- i,c1(i)=                  138 -0.41335287435524593     
- i,c1(i)=                  116  -2.2766548024063091     
- i,c1(i)=                  117  -1.4873663662358239     
- i,c1(i)=                  118  -3.9138299461740167     
- i,c1(i)=                  119  -5.9700016278980396E-002
- i,c1(i)=                  120  0.68942972785160195     
- i,c1(i)=                  139  -1.3623007503678919     
- i,c1(i)=                  140   3.7700672147168577     
- i,c1(i)=                  141  -1.3930446134459068E-002
- i,c1(i)=                  142   2.0227471893575504     
- i,c1(i)=                  143   3.4910413776062623     
- i,c1(i)=                  121  -2.3212914024202789     
- i,c1(i)=                  122  -2.7618372209954813     
- i,c1(i)=                  144 -0.53275329374808511     
- i,c1(i)=                  145  -2.3552906328544005     
- i,c1(i)=                  123   1.7274248457816397     
- i,c1(i)=                  124   2.3700114156146830     
- i,c1(i)=                  125  -1.3588549095263671     
- i,c1(i)=                  126  0.24357022218191815     
- i,c1(i)=                  146  -1.3816955392462764     
- i,c1(i)=                  147  0.27778411385565810     
- i,c1(i)=                  148  0.15533710905023485     
- i,c1(i)=                  149  -1.4213225582698028E-002
- i,c1(i)=                  127   2.4754527576824605     
- i,c1(i)=                  128  -2.7864235737789946     
- i,c1(i)=                  129   1.6932639443647450     
- i,c1(i)=                  130   4.1163112594878442     
- i,c1(i)=                  150   7.7950581534176402E-002
- i,c1(i)=                  151  -2.8368016954601734     
- i,c1(i)=                  152  -2.2391765710999545     
- i,c1(i)=                  131 -0.27685066144199821     
- i,c1(i)=                  132  0.11105513039933931     
- i,c1(i)=                  153  -1.4980968615026209     
- i,c1(i)=                  154  -3.8628659827054967     
- i,c1(i)=                  133   1.4035428884959091     
- i,c1(i)=                  134  -1.1267310575305918     
- i,c1(i)=                  135  -2.3780627838566439     
- i,c1(i)=                  136  0.20311597958594430     
- i,c1(i)=                  137   2.5488219261002252     
- i,c1(i)=                  155 -0.10616874078623330     
- i,c1(i)=                  156  0.78180269937029412     
- i,c1(i)=                  157  -2.2894589163362999     
- i,c1(i)=                  158  -2.8611510657374537     
- i,c1(i)=                  159   1.6797410348855606     
- i,c1(i)=                  160   2.3778903771057927     
- i,c1(i)=                  138 -0.41335287435524593     
- i,c1(i)=                  139  -1.3623007503678919     
- i,c1(i)=                  161  -1.3508931394433799     
- i,c1(i)=                  162  0.41743473410559856     
- i,c1(i)=                  140   3.7700672147168577     
- i,c1(i)=                  141  -1.3930446134459068E-002
- i,c1(i)=                  142   2.0227471893575504     
- i,c1(i)=                  143   3.4910413776062623     
- i,c1(i)=                  163   2.4528187174042344     
- i,c1(i)=                  164  -2.8324490464258059     
- i,c1(i)=                  165   1.8001534907173919     
- i,c1(i)=                  166   4.1345657103023372     
- i,c1(i)=                  144 -0.53275329374808511     
- i,c1(i)=                  145  -2.3552906328544005     
- i,c1(i)=                  167 -0.29235833247359511     
- i,c1(i)=                  168  0.27963966645836152     
- i,c1(i)=                  146  -1.3816955392462764     
- i,c1(i)=                  147  0.27778411385565810     
- i,c1(i)=                  148  0.15533710905023485     
- i,c1(i)=                  149  -1.4213225582698028E-002
- i,c1(i)=                  169   1.1292010737467226     
- i,c1(i)=                  170 -0.64316022196447897     
- i,c1(i)=                  171  -2.5225432482017820     
- i,c1(i)=                  172  0.23361333374847054     
- i,c1(i)=                  150   7.7950581534176402E-002
- i,c1(i)=                  151  -2.8368016954601734     
- i,c1(i)=                  152  -2.2391765710999545     
- i,c1(i)=                  173   2.4778284596019118     
- i,c1(i)=                  174 -0.56486672862037968     
- i,c1(i)=                  175  -1.2899117827413145     
- i,c1(i)=                  153  -1.4980968615026209     
- i,c1(i)=                  154  -3.8628659827054967     
- i,c1(i)=                  176   3.7244857254893677     
- i,c1(i)=                  177  -9.2189074822550496E-002
- i,c1(i)=                  155 -0.10616874078623330     
- i,c1(i)=                  156  0.78180269937029412     
- i,c1(i)=                  157  -2.2894589163362999     
- i,c1(i)=                  158  -2.8611510657374537     
- i,c1(i)=                  178   2.0661047073743815     
- i,c1(i)=                  179   3.3989646642674685     
- i,c1(i)=                  180 -0.66789164054439865     
- i,c1(i)=                  181  -2.3299626446220576     
- i,c1(i)=                  159   1.6797410348855606     
- i,c1(i)=                  160   2.3778903771057927     
- i,c1(i)=                  161  -1.3508931394433799     
- i,c1(i)=                  182  -1.4266639830948882     
- i,c1(i)=                  183  0.29157856037803559     
- i,c1(i)=                  184  0.19267460903247025     
- i,c1(i)=                  162  0.41743473410559856     
- i,c1(i)=                  163   2.4528187174042344     
- i,c1(i)=                  185  -8.0558657543264051E-002
- i,c1(i)=                  186   9.7967963585602558E-002
- i,c1(i)=                  164  -2.8324490464258059     
- i,c1(i)=                  165   1.8001534907173919     
- i,c1(i)=                  166   4.1345657103023372     
- i,c1(i)=                  167 -0.29235833247359511     
- i,c1(i)=                  187  -2.8581455932630924     
- i,c1(i)=                  188  -2.2014111487107448     
- i,c1(i)=                  189  -1.5088762520589880     
- i,c1(i)=                  190  -3.8120289708148132     
- i,c1(i)=                  168  0.27963966645836152     
- i,c1(i)=                  169   1.1292010737467226     
- i,c1(i)=                  170 -0.64316022196447897     
- i,c1(i)=                  171  -2.5225432482017820     
- i,c1(i)=                  172  0.23361333374847054     
- i,c1(i)=                  191 -0.15292246773594340     
- i,c1(i)=                  192  0.87408389382482188     
- i,c1(i)=                  193  -2.2579104969175496     
- i,c1(i)=                  194  -2.9604579539213072     
- i,c1(i)=                  195   1.6318984345265983     
- i,c1(i)=                  173   2.4778284596019118     
- i,c1(i)=                  174 -0.56486672862037968     
- i,c1(i)=                  196   2.3835224858675765     
- i,c1(i)=                  197  -1.3415309614532114     
- i,c1(i)=                  175  -1.2899117827413145     
- i,c1(i)=                  176   3.7244857254893677     
- i,c1(i)=                  177  -9.2189074822550496E-002
- i,c1(i)=                  178   2.0661047073743815     
- i,c1(i)=                  198  0.58911913292560913     
- i,c1(i)=                  199   2.4301304737476848     
- i,c1(i)=                  200  -2.8776185644085790     
- i,c1(i)=                  201   1.9057498332250962     
- i,c1(i)=                  202   4.1523051078929214     
- i,c1(i)=                  179   3.3989646642674685     
- i,c1(i)=                  180 -0.66789164054439865     
- i,c1(i)=                  181  -2.3299626446220576     
- i,c1(i)=                  182  -1.4266639830948882     
- i,c1(i)=                  183  0.29157856037803559     
- i,c1(i)=                  184  0.19267460903247025     
- i,c1(i)=                  203 -0.30783942076313475     
- i,c1(i)=                  204  0.44808712425319619     
- i,c1(i)=                  205  0.85742888164876718     
- i,c1(i)=                  206 -0.15886282347281538     
- i,c1(i)=                  207  -2.6693620951903507     
- i,c1(i)=                  185  -8.0558657543264051E-002
- i,c1(i)=                  186   9.7967963585602558E-002
- i,c1(i)=                  208  0.26452790438147994     
- i,c1(i)=                  209   2.4034980644220743     
- i,c1(i)=                  187  -2.8581455932630924     
- i,c1(i)=                  188  -2.2014111487107448     
- i,c1(i)=                  189  -1.5088762520589880     
- i,c1(i)=                  190  -3.8120289708148132     
- i,c1(i)=                  210 -0.71718124486007606     
- i,c1(i)=                  211  -1.2165648761931189     
- i,c1(i)=                  212   3.6779528487333657     
- i,c1(i)=                  213 -0.17116224512659167     
- i,c1(i)=                  191 -0.15292246773594340     
- i,c1(i)=                  192  0.87408389382482188     
- i,c1(i)=                  193  -2.2579104969175496     
- i,c1(i)=                  214   2.1092251378740978     
- i,c1(i)=                  215   3.3064280345472259     
- i,c1(i)=                  216 -0.80298433824768511     
- i,c1(i)=                  217  -2.3043626622412958     
- i,c1(i)=                  194  -2.9604579539213072     
- i,c1(i)=                  195   1.6318984345265983     
- i,c1(i)=                  196   2.3835224858675765     
- i,c1(i)=                  197  -1.3415309614532114     
- i,c1(i)=                  198  0.58911913292560913     
- i,c1(i)=                  218  -1.4713499720087673     
- i,c1(i)=                  219  0.30578168987954879     
- i,c1(i)=                  220  0.22870893796808411     
- i,c1(i)=                  221 -0.14545696528401786     
- i,c1(i)=                  222  0.12529445682824322     
- i,c1(i)=                  199   2.4301304737476848     
- i,c1(i)=                  200  -2.8776185644085790     
- i,c1(i)=                  201   1.9057498332250962     
- i,c1(i)=                  223  -2.8789388771197379     
- i,c1(i)=                  224  -2.1633585352386802     
- i,c1(i)=                  225  -1.5197045379049254     
- i,c1(i)=                  202   4.1523051078929214     
- i,c1(i)=                  203 -0.30783942076313475     
- i,c1(i)=                  204  0.44808712425319619     
- i,c1(i)=                  226  -3.7613189105019660     
- i,c1(i)=                  227 -0.19996119712811058     
- i,c1(i)=                  228  0.96627331121518512     
- i,c1(i)=                  205  0.85742888164876718     
- i,c1(i)=                  206 -0.15886282347281538     
- i,c1(i)=                  207  -2.6693620951903507     
- i,c1(i)=                  208  0.26452790438147994     
- i,c1(i)=                  209   2.4034980644220743     
- i,c1(i)=                  229  -2.2266461441640271     
- i,c1(i)=                  230  -3.0597578855470409     
- i,c1(i)=                  231   1.5838970447047531     
- i,c1(i)=                  210 -0.71718124486007606     
- i,c1(i)=                  211  -1.2165648761931189     
- i,c1(i)=                  212   3.6779528487333657     
- i,c1(i)=                  213 -0.17116224512659167     
- i,c1(i)=                  214   2.1092251378740978     
- i,c1(i)=                  215   3.3064280345472259     
- i,c1(i)=                  216 -0.80298433824768511     
- i,c1(i)=                  217  -2.3043626622412958     
- i,c1(i)=                  218  -1.4713499720087673     
- i,c1(i)=                  219  0.30578168987954879     
- i,c1(i)=                  220  0.22870893796808411     
- i,c1(i)=                  221 -0.14545696528401786     
- i,c1(i)=                  222  0.12529445682824322     
- i,c1(i)=                  223  -2.8789388771197379     
- i,c1(i)=                  224  -2.1633585352386802     
- i,c1(i)=                  225  -1.5197045379049254     
- i,c1(i)=                  226  -3.7613189105019660     
- i,c1(i)=                  227 -0.19996119712811058     
- i,c1(i)=                  228  0.96627331121518512     
- i,c1(i)=                  229  -2.2266461441640271     
- i,c1(i)=                  230  -3.0597578855470409     
- i,c1(i)=                  231   1.5838970447047531     
- i,c1(i)=                  232   2.3869077419000333     
- i,c1(i)=                  233  -1.3307683755558617     
- i,c1(i)=                  234  0.75862341864194971     
- i,c1(i)=                  235   2.4073880267128107     
- i,c1(i)=                  236  -2.9219321277273145     
- i,c1(i)=                  237   2.0100529718878573     
- i,c1(i)=                  238   4.1695294522595985     
- i,c1(i)=                  239 -0.32329392631061715     
- i,c1(i)=                  240  0.61639750378384295     
- i,c1(i)=                  241  0.58822631220204347     
- i,c1(i)=                  242  0.32616113794439822     
- i,c1(i)=                  243  -2.8185193248223492     
- i,c1(i)=                  244  0.29585969148497243     
- i,c1(i)=                  245   2.3258307405607139     
- i,c1(i)=                  232   2.3869077419000333     
- i,c1(i)=                  246 -0.87029642307433508     
- i,c1(i)=                  247  -1.1422600307233055     
- i,c1(i)=                  248   3.6304685844488525     
- i,c1(i)=                  249 -0.25084995704658242     
- i,c1(i)=                  250   2.1521084808566995     
- i,c1(i)=                  233  -1.3307683755558617     
- i,c1(i)=                  234  0.75862341864194971     
- i,c1(i)=                  251   3.2134314884455346     
- i,c1(i)=                  252 -0.93803138685794440     
- i,c1(i)=                  253  -2.2786676485207122     
- i,c1(i)=                  254  -1.5163962034293843     
- i,c1(i)=                  235   2.4073880267128107     
- i,c1(i)=                  236  -2.9219321277273145     
- i,c1(i)=                  237   2.0100529718878573     
- i,c1(i)=                  255  0.31977197565237747     
- i,c1(i)=                  256  0.26480939614007126     
- i,c1(i)=                  238   4.1695294522595985     
- i,c1(i)=                  239 -0.32329392631061715     
- i,c1(i)=                  257 -0.21007835926681512     
- i,c1(i)=                  258  0.14950494628039301     
- i,c1(i)=                  259  -2.9000247671646808     
- i,c1(i)=                  260  -2.1250908960392967     
- i,c1(i)=                  261  -1.5304176865600232     
- i,c1(i)=                  262  -3.7100608828322503     
- i,c1(i)=                  240  0.61639750378384295     
- i,c1(i)=                  241  0.58822631220204347     
- i,c1(i)=                  242  0.32616113794439822     
- i,c1(i)=                  243  -2.8185193248223492     
- i,c1(i)=                  244  0.29585969148497243     
- i,c1(i)=                  245   2.3258307405607139     
- i,c1(i)=                  263 -0.24747156237591972     
- i,c1(i)=                  264   1.0591402965761558     
- i,c1(i)=                  265  -2.1950404246402426     
- i,c1(i)=                  246 -0.87029642307433508     
- i,c1(i)=                  247  -1.1422600307233055     
- i,c1(i)=                  248   3.6304685844488525     
- i,c1(i)=                  266  -3.1596530827817380     
- i,c1(i)=                  267   1.5354380426834402     
- i,c1(i)=                  268   2.3904447152231341     
- i,c1(i)=                  249 -0.25084995704658242     
- i,c1(i)=                  250   2.1521084808566995     
- i,c1(i)=                  251   3.2134314884455346     
- i,c1(i)=                  269  -1.3202503271417234     
- i,c1(i)=                  270  0.92817688799180742     
- i,c1(i)=                  271   2.3843013143929510     
- i,c1(i)=                  252 -0.93803138685794440     
- i,c1(i)=                  253  -2.2786676485207122     
- i,c1(i)=                  254  -1.5163962034293843     
- i,c1(i)=                  255  0.31977197565237747     
- i,c1(i)=                  272  -2.9661472636535637     
- i,c1(i)=                  273   2.1152907904584266     
- i,c1(i)=                  274   4.1868730988888965     
- i,c1(i)=                  275 -0.33883496651000999     
- i,c1(i)=                  256  0.26480939614007126     
- i,c1(i)=                  257 -0.21007835926681512     
- i,c1(i)=                  258  0.14950494628039301     
- i,c1(i)=                  259  -2.9000247671646808     
- i,c1(i)=                  276  0.78611061543505945     
- i,c1(i)=                  277  0.31790792761246689     
- i,c1(i)=                  278  0.81062526458361805     
- i,c1(i)=                  279  -2.9680296329227582     
- i,c1(i)=                  260  -2.1250908960392967     
- i,c1(i)=                  261  -1.5304176865600232     
- i,c1(i)=                  262  -3.7100608828322503     
- i,c1(i)=                  263 -0.24747156237591972     
- i,c1(i)=                  280  0.32693244892801798     
- i,c1(i)=                  281   2.2498587333551727     
- i,c1(i)=                  282  -1.0218277672411675     
- i,c1(i)=                  283  -1.0676261145171635     
- i,c1(i)=                  264   1.0591402965761558     
- i,c1(i)=                  265  -2.1950404246402426     
- i,c1(i)=                  266  -3.1596530827817380     
- i,c1(i)=                  267   1.5354380426834402     
- i,c1(i)=                  268   2.3904447152231341     
- i,c1(i)=                  284   3.5835065240591195     
- i,c1(i)=                  285 -0.32992842140904177     
- i,c1(i)=                  286   2.1953529551231257     
- i,c1(i)=                  287   3.1199451057998635     
- i,c1(i)=                  269  -1.3202503271417234     
- i,c1(i)=                  270  0.92817688799180742     
- i,c1(i)=                  271   2.3843013143929510     
- i,c1(i)=                  288  -1.0743112797094478     
- i,c1(i)=                  289  -2.2526875407806646     
- i,c1(i)=                  290  -1.5625231623702143     
- i,c1(i)=                  272  -2.9661472636535637     
- i,c1(i)=                  273   2.1152907904584266     
- i,c1(i)=                  291  0.33312373023915298     
- i,c1(i)=                  292  0.30110824202117831     
- i,c1(i)=                  293 -0.27386901197574254     
- i,c1(i)=                  294  0.16436742436107005     
- i,c1(i)=                  274   4.1868730988888965     
- i,c1(i)=                  275 -0.33883496651000999     
- i,c1(i)=                  276  0.78611061543505945     
- i,c1(i)=                  277  0.31790792761246689     
- i,c1(i)=                  295  -2.9219884757745174     
- i,c1(i)=                  296  -2.0861781796579582     
- i,c1(i)=                  278  0.81062526458361805     
- i,c1(i)=                  279  -2.9680296329227582     
- i,c1(i)=                  297  -1.5407854236426028     
- i,c1(i)=                  298  -3.6571589530919311     
- i,c1(i)=                  299 -0.29639683519065441     
- i,c1(i)=                  300   1.1540399858489481     
- i,c1(i)=                  301  -2.1624106048056708     
- i,c1(i)=                  280  0.32693244892801798     
- i,c1(i)=                  281   2.2498587333551727     
- i,c1(i)=                  282  -1.0218277672411675     
- i,c1(i)=                  283  -1.0676261145171635     
- i,c1(i)=                  284   3.5835065240591195     
- i,c1(i)=                  285 -0.32992842140904177     
- i,c1(i)=                  302  -3.2613340768433243     
- i,c1(i)=                  303   1.4856062040637235     
- i,c1(i)=                  304   2.3944368404181642     
- i,c1(i)=                  305  -1.3104658911772196     
- i,c1(i)=                  286   2.1953529551231257     
- i,c1(i)=                  287   3.1199451057998635     
- i,c1(i)=                  288  -1.0743112797094478     
- i,c1(i)=                  306   1.0978779082422156     
- i,c1(i)=                  307   2.3601818062181357     
- i,c1(i)=                  289  -2.2526875407806646     
- i,c1(i)=                  290  -1.5625231623702143     
- i,c1(i)=                  308  -3.0100671174023557     
- i,c1(i)=                  309   2.2233326487524203     
- i,c1(i)=                  310   4.2045746523060572     
- i,c1(i)=                  311 -0.35463561066513438     
- i,c1(i)=                  291  0.33312373023915298     
- i,c1(i)=                  292  0.30110824202117831     
- i,c1(i)=                  293 -0.27386901197574254     
- i,c1(i)=                  294  0.16436742436107005     
- i,c1(i)=                  312  0.96003192344798416     
- i,c1(i)=                  313   4.4242097594332536E-002
- i,c1(i)=                  295  -2.9219884757745174     
- i,c1(i)=                  296  -2.0861781796579582     
- i,c1(i)=                  314   1.2934098868888546     
- i,c1(i)=                  315  -3.1185991764283960     
- i,c1(i)=                  316  0.35722811738972260     
- i,c1(i)=                  317   2.1789726761170911     
- i,c1(i)=                  297  -1.5407854236426028     
- i,c1(i)=                  298  -3.6571589530919311     
- i,c1(i)=                  299 -0.29639683519065441     
- i,c1(i)=                  300   1.1540399858489481     
- i,c1(i)=                  318  -1.1686076092657194     
- i,c1(i)=                  319 -0.99200498610203658     
- i,c1(i)=                  301  -2.1624106048056708     
- i,c1(i)=                  302  -3.2613340768433243     
- i,c1(i)=                  320   3.5381110753537293     
- i,c1(i)=                  321 -0.40717914309890635     
- i,c1(i)=                  322   2.2396808232410246     
- i,c1(i)=                  323   3.0249892135222538     
- i,c1(i)=                  303   1.4856062040637235     
- i,c1(i)=                  304   2.3944368404181642     
- i,c1(i)=                  305  -1.3104658911772196     
- i,c1(i)=                  306   1.0978779082422156     
- i,c1(i)=                  324  -1.2142897052846833     
- i,c1(i)=                  325  -2.2267074330406174     
- i,c1(i)=                  326  -1.6086501213110445     
- i,c1(i)=                  307   2.3601818062181357     
- i,c1(i)=                  308  -3.0100671174023557     
- i,c1(i)=                  309   2.2233326487524203     
- i,c1(i)=                  310   4.2045746523060572     
- i,c1(i)=                  327  0.34647548482592849     
- i,c1(i)=                  328  0.33740708790228535     
- i,c1(i)=                  329 -0.33765966468467007     
- i,c1(i)=                  330  0.17922990244174708     
- i,c1(i)=                  331  -2.9439521843843539     
- i,c1(i)=                  332  -2.0472654632766201     
- i,c1(i)=                  333  -1.5511531607251823     
- i,c1(i)=                  311 -0.35463561066513438     
- i,c1(i)=                  312  0.96003192344798416     
- i,c1(i)=                  313   4.4242097594332536E-002
- i,c1(i)=                  314   1.2934098868888546     
- i,c1(i)=                  315  -3.1185991764283960     
- i,c1(i)=                  316  0.35722811738972260     
- i,c1(i)=                  334  -3.6042570233516118     
- i,c1(i)=                  335 -0.34532210800538921     
- i,c1(i)=                  336   1.2489396751217403     
- i,c1(i)=                  317   2.1789726761170911     
- i,c1(i)=                  318  -1.1686076092657194     
- i,c1(i)=                  319 -0.99200498610203658     
- i,c1(i)=                  320   3.5381110753537293     
- i,c1(i)=                  321 -0.40717914309890635     
- i,c1(i)=                  322   2.2396808232410246     
- i,c1(i)=                  337  -2.1297807849710995     
- i,c1(i)=                  338  -3.3630150709049111     
- i,c1(i)=                  339   1.4357743654440067     
- i,c1(i)=                  340   2.3984289656131943     
- i,c1(i)=                  341  -1.3006814552127157     
- i,c1(i)=                  323   3.0249892135222538     
- i,c1(i)=                  324  -1.2142897052846833     
- i,c1(i)=                  325  -2.2267074330406174     
- i,c1(i)=                  326  -1.6086501213110445     
- i,c1(i)=                  342   1.2675789284926242     
- i,c1(i)=                  343   2.3360622980433199     
- i,c1(i)=                  344  -3.0539869711511471     
- i,c1(i)=                  345   2.3313745070464140     
- i,c1(i)=                  327  0.34647548482592849     
- i,c1(i)=                  328  0.33740708790228535     
- i,c1(i)=                  346   4.2222762057232179     
- i,c1(i)=                  347 -0.37043625482025877     
- i,c1(i)=                  348   1.1339532314609091     
- i,c1(i)=                  349 -0.22942373242380210     
- i,c1(i)=                  329 -0.33765966468467007     
- i,c1(i)=                  330  0.17922990244174708     
- i,c1(i)=                  331  -2.9439521843843539     
- i,c1(i)=                  332  -2.0472654632766201     
- i,c1(i)=                  350   1.7761945091940916     
- i,c1(i)=                  351  -3.2691687199340347     
- i,c1(i)=                  333  -1.5511531607251823     
- i,c1(i)=                  334  -3.6042570233516118     
- i,c1(i)=                  352  0.38752378585142722     
- i,c1(i)=                  353   2.1080866188790086     
- i,c1(i)=                  354  -1.3153874512902717     
- i,c1(i)=                  355 -0.91638385768690944     
- i,c1(i)=                  335 -0.34532210800538921     
- i,c1(i)=                  336   1.2489396751217403     
- i,c1(i)=                  337  -2.1297807849710995     
- i,c1(i)=                  338  -3.3630150709049111     
- i,c1(i)=                  356   3.4927156266483386     
- i,c1(i)=                  357 -0.48442986478877104     
- i,c1(i)=                  358   2.2840086913589235     
- i,c1(i)=                  339   1.4357743654440067     
- i,c1(i)=                  340   2.3984289656131943     
- i,c1(i)=                  341  -1.3006814552127157     
- i,c1(i)=                  359   2.9300333212446446     
- i,c1(i)=                  360  -1.3542681308599187     
- i,c1(i)=                  342   1.2675789284926242     
- i,c1(i)=                  343   2.3360622980433199     
- i,c1(i)=                  344  -3.0539869711511471     
- i,c1(i)=                  345   2.3313745070464140     
- i,c1(i)=                  346   4.2222762057232179     
- i,c1(i)=                  347 -0.37043625482025877     
- i,c1(i)=                  348   1.1339532314609091     
- i,c1(i)=                  349 -0.22942373242380210     
- i,c1(i)=                  350   1.7761945091940916     
- i,c1(i)=                  351  -3.2691687199340347     
- i,c1(i)=                  352  0.38752378585142722     
- i,c1(i)=                  353   2.1080866188790086     
- i,c1(i)=                  354  -1.3153874512902717     
- i,c1(i)=                  355 -0.91638385768690944     
- i,c1(i)=                  356   3.4927156266483386     
- i,c1(i)=                  357 -0.48442986478877104     
- i,c1(i)=                  358   2.2840086913589235     
- i,c1(i)=                  359   2.9300333212446446     
- i,c1(i)=                  360  -1.3542681308599187     
- 
- i,c1(i)=                    1  -2.4571746741435248     
- i,c1(i)=                   19   2.5474569214251486     
- i,c1(i)=                   20  -2.6454657533629131     
- i,c1(i)=                   21   1.3788259424261762     
- i,c1(i)=                   22   4.0624703342569939     
- i,c1(i)=                   23 -0.23067535484234258     
- i,c1(i)=                   24 -0.40700071921955000     
- i,c1(i)=                   25   2.2176784392060469     
- i,c1(i)=                   26  -2.5846082050445074     
- i,c1(i)=                   27  -1.9469347801422354     
- i,c1(i)=                   28  0.11054425664666735     
- i,c1(i)=                   29   2.7639901244381249     
- i,c1(i)=                   30   4.0386182707019963E-002
- i,c1(i)=                   31  -1.5824198526257465     
- i,c1(i)=                   32   3.9075799162213798     
- i,c1(i)=                   33  0.22929124275818830     
- i,c1(i)=                   34   1.8896297932596318     
- i,c1(i)=                   35   3.7737780943670907     
- i,c1(i)=                   36 -0.11707253298324499     
- i,c1(i)=                   37  -2.4313808734136324     
- i,c1(i)=                   38  -1.2452838427476904     
- i,c1(i)=                   39  0.23578708257562653     
- i,c1(i)=                   40   4.4417009130070746E-002
- i,c1(i)=                   41  0.18220140362023843     
- i,c1(i)=                   42   2.6757249219670265E-002
- i,c1(i)=                   43  -2.7711926964608287     
- i,c1(i)=                   44  -2.3529773714611149     
- i,c1(i)=                   45  -1.4646321842557395     
- i,c1(i)=                   46  -4.0166358927668320     
- i,c1(i)=                   47   3.4864502868515210E-002
- i,c1(i)=                   48  0.50102586022295570     
- i,c1(i)=                   49  -2.3861365228209541     
- i,c1(i)=                   50  -2.5586450016287392     
- i,c1(i)=                   51   1.8240556210035290     
- i,c1(i)=                   52   2.3583855004071133     
- i,c1(i)=                   53  -1.3759841621741282     
- i,c1(i)=                   54  -9.3420085915129819E-002
- i,c1(i)=                   55   2.5229997509655848     
- i,c1(i)=                   56  -2.6927718493322343     
- i,c1(i)=                   57   1.4829463167257688     
- i,c1(i)=                   58   4.0803148174214297     
- i,c1(i)=                   59 -0.24602848965387944     
- i,c1(i)=                   60 -0.23294852029749549     
- i,c1(i)=                   61   1.9472876882512700     
- i,c1(i)=                   62  -2.0978530846714714     
- i,c1(i)=                   63  -2.0903870714558153     
- i,c1(i)=                   64  0.14152145989883722     
- i,c1(i)=                   65   2.6920243028984965     
- i,c1(i)=                   66 -0.11077100234338702     
- i,c1(i)=                   67  -1.5087187963866702     
- i,c1(i)=                   68   3.8616569897396449     
- i,c1(i)=                   69  0.14727892392415326     
- i,c1(i)=                   70   1.9343405744086521     
- i,c1(i)=                   71   3.6788095691418761     
- i,c1(i)=                   72 -0.25677342216884719     i,c1(i)=                    2  -1.1995057438455035     
- 
- i,c1(i)=                   73  -2.4055870726837401     
- i,c1(i)=                   74  -1.2910619416498774     
- i,c1(i)=                   75  0.25064463863911324     
- i,c1(i)=                   76   7.9056149625802374E-002
- i,c1(i)=                   77  0.11997927891041868     
- i,c1(i)=                   78   4.9920335866978909E-002
- i,c1(i)=                   79  -2.7930275792114347     
- i,c1(i)=                   80  -2.3144062550010833     
- i,c1(i)=                   81  -1.4763812326797288     
- i,c1(i)=                   82  -3.9649695135736911     
- i,c1(i)=                   83  -1.2905877745129531E-002
- i,c1(i)=                   84  0.59632517141465757     
- i,c1(i)=                   85  -2.3533599181508014     
- i,c1(i)=                   86  -2.6616104702769490     
- i,c1(i)=                   87   1.7753612873636651     
- i,c1(i)=                   88   2.3629588556785026     
- i,c1(i)=                   89  -1.3670578221057117     
- i,c1(i)=                   90   7.1853453408300294E-002
- i,c1(i)=                   91   2.4985425805060211     
- i,c1(i)=                   92  -2.7400779453015560     
- i,c1(i)=                   93   1.5870666910253615     
- i,c1(i)=                   94   4.0981593005858663     
- i,c1(i)=                   95 -0.26138162446541630     
- i,c1(i)=                   96  -5.8896321375440951E-002
- i,c1(i)=                   97   1.6768969372964935     
- i,c1(i)=                   98  -1.6110979642984353     
- i,c1(i)=                   99  -2.2338393627693947     
- i,c1(i)=                  100  0.17249866315100709     
- i,c1(i)=                  101   2.6200584813588677     
- i,c1(i)=                  102 -0.26192818739379398     
- i,c1(i)=                  103  -1.4350177401475941     
- i,c1(i)=                  104   3.8157340632579095     
- i,c1(i)=                  105   6.5266605090118265E-002
- i,c1(i)=                  106   1.9790513555576723     
- i,c1(i)=                  107   3.5838410439166610     
- i,c1(i)=                  108 -0.39647431135444944     
- i,c1(i)=                  109  -2.3803466269383242     
- i,c1(i)=                  110  -1.3364446404629322     
- i,c1(i)=                  111  0.26439835031241626     
- i,c1(i)=                  112  0.11669643802137795     
- i,c1(i)=                  113   5.3579330597680136E-002
- i,c1(i)=                  114   6.5242310673964785E-002
- i,c1(i)=                  115  -2.8149071837109809     
- i,c1(i)=                  116  -2.2766548024063091     
- i,c1(i)=                  117  -1.4873663662358239     
- i,c1(i)=                  118  -3.9138299461740167     
- i,c1(i)=                  119  -5.9700016278980396E-002
- i,c1(i)=                  120  0.68942972785160195     
- i,c1(i)=                  121  -2.3212914024202789     
- i,c1(i)=                  122  -2.7618372209954813     
- i,c1(i)=                  123   1.7274248457816397     
- i,c1(i)=                  124   2.3700114156146830     
- i,c1(i)=                  125  -1.3588549095263671     
- i,c1(i)=                  126  0.24357022218191815     
- i,c1(i)=                  127   2.4754527576824605     
- i,c1(i)=                  128  -2.7864235737789946     
- i,c1(i)=                  129   1.6932639443647450     
- i,c1(i)=                  130   4.1163112594878442     
- i,c1(i)=                  131 -0.27685066144199821     
- i,c1(i)=                  132  0.11105513039933931     
- i,c1(i)=                  133   1.4035428884959091     
- i,c1(i)=                  134  -1.1267310575305918     
- i,c1(i)=                  135  -2.3780627838566439     
- i,c1(i)=                  136  0.20311597958594430     
- i,c1(i)=                  137   2.5488219261002252     
- i,c1(i)=                  138 -0.41335287435524593     
- i,c1(i)=                  139  -1.3623007503678919     
- i,c1(i)=                  140   3.7700672147168577     
- i,c1(i)=                  141  -1.3930446134459068E-002
- i,c1(i)=                  142   2.0227471893575504     
- i,c1(i)=                  143   3.4910413776062623     
- i,c1(i)=                  144 -0.53275329374808511     
- i,c1(i)=                  145  -2.3552906328544005     
- i,c1(i)=                  146  -1.3816955392462764     
- i,c1(i)=                  147  0.27778411385565810     
- i,c1(i)=                  148  0.15533710905023485     
- i,c1(i)=                  149  -1.4213225582698028E-002
- i,c1(i)=                  150   7.7950581534176402E-002
- i,c1(i)=                  151  -2.8368016954601734     
- i,c1(i)=                  152  -2.2391765710999545     
- i,c1(i)=                  153  -1.4980968615026209     
- i,c1(i)=                  154  -3.8628659827054967     
- i,c1(i)=                  155 -0.10616874078623330     
- i,c1(i)=                  156  0.78180269937029412     
- i,c1(i)=                  157  -2.2894589163362999     
- i,c1(i)=                  158  -2.8611510657374537     
- i,c1(i)=                  159   1.6797410348855606     
- i,c1(i)=                  160   2.3778903771057927     
- i,c1(i)=                  161  -1.3508931394433799     
- i,c1(i)=                  162  0.41743473410559856     
- i,c1(i)=                  163   2.4528187174042344     
- i,c1(i)=                  164  -2.8324490464258059     
- i,c1(i)=                  165   1.8001534907173919     
- i,c1(i)=                  166   4.1345657103023372     
- i,c1(i)=                  167 -0.29235833247359511     
- i,c1(i)=                  168  0.27963966645836152     
- i,c1(i)=                  169   1.1292010737467226     
- i,c1(i)=                  170 -0.64316022196447897     
- i,c1(i)=                  171  -2.5225432482017820     
- i,c1(i)=                  172  0.23361333374847054     
- i,c1(i)=                  173   2.4778284596019118     
- i,c1(i)=                  174 -0.56486672862037968     
- i,c1(i)=                  175  -1.2899117827413145     
- i,c1(i)=                  176   3.7244857254893677     
- i,c1(i)=                  177  -9.2189074822550496E-002
- i,c1(i)=                  178   2.0661047073743815     
- i,c1(i)=                  179   3.3989646642674685     
- i,c1(i)=                  180 -0.66789164054439865     
- i,c1(i)=                  181  -2.3299626446220576     
- i,c1(i)=                  182  -1.4266639830948882     
- i,c1(i)=                  183  0.29157856037803559     
- i,c1(i)=                  184  0.19267460903247025     
- i,c1(i)=                  185  -8.0558657543264051E-002
- i,c1(i)=                  186   9.7967963585602558E-002
- i,c1(i)=                  187  -2.8581455932630924     
- i,c1(i)=                  188  -2.2014111487107448     
- i,c1(i)=                  189  -1.5088762520589880     
- i,c1(i)=                  190  -3.8120289708148132     
- i,c1(i)=                  191 -0.15292246773594340     
- i,c1(i)=                  192  0.87408389382482188     
- i,c1(i)=                  193  -2.2579104969175496     
- i,c1(i)=                  194  -2.9604579539213072     
- i,c1(i)=                  195   1.6318984345265983     
- i,c1(i)=                  196   2.3835224858675765     
- i,c1(i)=                  197  -1.3415309614532114     
- i,c1(i)=                  198  0.58911913292560913     
- i,c1(i)=                  199   2.4301304737476848     
- i,c1(i)=                  200  -2.8776185644085790     
- i,c1(i)=                  201   1.9057498332250962     
- i,c1(i)=                  202   4.1523051078929214     
- i,c1(i)=                  203 -0.30783942076313475     
- i,c1(i)=                  204  0.44808712425319619     
- i,c1(i)=                  205  0.85742888164876718     
- i,c1(i)=                  206 -0.15886282347281538     
- i,c1(i)=                  207  -2.6693620951903507     
- i,c1(i)=                  208  0.26452790438147994     
- i,c1(i)=                  209   2.4034980644220743     
- i,c1(i)=                  210 -0.71718124486007606     
- i,c1(i)=                  211  -1.2165648761931189     
- i,c1(i)=                  212   3.6779528487333657     
- i,c1(i)=                  213 -0.17116224512659167     
- i,c1(i)=                  214   2.1092251378740978     
- i,c1(i)=                  215   3.3064280345472259     
- i,c1(i)=                  216 -0.80298433824768511     
- i,c1(i)=                  217  -2.3043626622412958     
- i,c1(i)=                  218  -1.4713499720087673     
- i,c1(i)=                  219  0.30578168987954879     
- i,c1(i)=                  220  0.22870893796808411     
- i,c1(i)=                  221 -0.14545696528401786     
- i,c1(i)=                  222  0.12529445682824322     
- i,c1(i)=                  223  -2.8789388771197379     
- i,c1(i)=                  224  -2.1633585352386802     
- i,c1(i)=                  225  -1.5197045379049254     
- i,c1(i)=                  226  -3.7613189105019660     
- i,c1(i)=                  227 -0.19996119712811058     
- i,c1(i)=                  228  0.96627331121518512     
- i,c1(i)=                  229  -2.2266461441640271     
- i,c1(i)=                  230  -3.0597578855470409     
- i,c1(i)=                  231   1.5838970447047531     
- i,c1(i)=                  232   2.3869077419000333     
- i,c1(i)=                  233  -1.3307683755558617     
- i,c1(i)=                    3  0.22092952651213982     
- i,c1(i)=                    4   9.7778686343391250E-003
- i,c1(i)=                    5  0.24442352833005818     
- i,c1(i)=                    6   3.5941625723616213E-003
- i,c1(i)=                  234  0.75862341864194971     
- i,c1(i)=                  235   2.4073880267128107     
- i,c1(i)=                    7  -2.7493578137102226     
- i,c1(i)=                  236  -2.9219321277273145     
- i,c1(i)=                  237   2.0100529718878573     
- i,c1(i)=                  238   4.1695294522595985     
- i,c1(i)=                  239 -0.32329392631061715     
- i,c1(i)=                  240  0.61639750378384295     
- i,c1(i)=                  241  0.58822631220204347     
- i,c1(i)=                  242  0.32616113794439822     
- i,c1(i)=                  243  -2.8185193248223492     
- i,c1(i)=                  244  0.29585969148497243     
- i,c1(i)=                  245   2.3258307405607139     
- i,c1(i)=                  246 -0.87029642307433508     
- i,c1(i)=                  247  -1.1422600307233055     
- i,c1(i)=                  248   3.6304685844488525     
- i,c1(i)=                  249 -0.25084995704658242     
- i,c1(i)=                  250   2.1521084808566995     
- i,c1(i)=                  251   3.2134314884455346     
- i,c1(i)=                  252 -0.93803138685794440     
- i,c1(i)=                  253  -2.2786676485207122     
- i,c1(i)=                  254  -1.5163962034293843     
- i,c1(i)=                  255  0.31977197565237747     
- i,c1(i)=                  256  0.26480939614007126     
- i,c1(i)=                  257 -0.21007835926681512     
- i,c1(i)=                  258  0.14950494628039301     
- i,c1(i)=                  259  -2.9000247671646808     
- i,c1(i)=                  260  -2.1250908960392967     
- i,c1(i)=                  261  -1.5304176865600232     
- i,c1(i)=                  262  -3.7100608828322503     
- i,c1(i)=                  263 -0.24747156237591972     
- i,c1(i)=                  264   1.0591402965761558     
- i,c1(i)=                  265  -2.1950404246402426     
- i,c1(i)=                  266  -3.1596530827817380     
- i,c1(i)=                  267   1.5354380426834402     
- i,c1(i)=                  268   2.3904447152231341     
- i,c1(i)=                  269  -1.3202503271417234     
- i,c1(i)=                  270  0.92817688799180742     
- i,c1(i)=                  271   2.3843013143929510     
- i,c1(i)=                  272  -2.9661472636535637     
- i,c1(i)=                  273   2.1152907904584266     
- i,c1(i)=                  274   4.1868730988888965     
- i,c1(i)=                  275 -0.33883496651000999     
- i,c1(i)=                  276  0.78611061543505945     
- i,c1(i)=                  277  0.31790792761246689     
- i,c1(i)=                  278  0.81062526458361805     
- i,c1(i)=                  279  -2.9680296329227582     
- i,c1(i)=                  280  0.32693244892801798     
- i,c1(i)=                  281   2.2498587333551727     
- i,c1(i)=                  282  -1.0218277672411675     
- i,c1(i)=                  283  -1.0676261145171635     
- i,c1(i)=                  284   3.5835065240591195     
- i,c1(i)=                  285 -0.32992842140904177     
- i,c1(i)=                  286   2.1953529551231257     
- i,c1(i)=                  287   3.1199451057998635     
- i,c1(i)=                  288  -1.0743112797094478     
- i,c1(i)=                  289  -2.2526875407806646     
- i,c1(i)=                  290  -1.5625231623702143     
- i,c1(i)=                  291  0.33312373023915298     
- i,c1(i)=                  292  0.30110824202117831     
- i,c1(i)=                  293 -0.27386901197574254     
- i,c1(i)=                  294  0.16436742436107005     
- i,c1(i)=                  295  -2.9219884757745174     
- i,c1(i)=                  296  -2.0861781796579582     
- i,c1(i)=                  297  -1.5407854236426028     
- i,c1(i)=                  298  -3.6571589530919311     
- i,c1(i)=                  299 -0.29639683519065441     
- i,c1(i)=                  300   1.1540399858489481     
- i,c1(i)=                  301  -2.1624106048056708     
- i,c1(i)=                  302  -3.2613340768433243     
- i,c1(i)=                  303   1.4856062040637235     
- i,c1(i)=                  304   2.3944368404181642     
- i,c1(i)=                  305  -1.3104658911772196     
- i,c1(i)=                  306   1.0978779082422156     
- i,c1(i)=                  307   2.3601818062181357     
- i,c1(i)=                  308  -3.0100671174023557     
- i,c1(i)=                  309   2.2233326487524203     
- i,c1(i)=                  310   4.2045746523060572     
- i,c1(i)=                  311 -0.35463561066513438     
- i,c1(i)=                  312  0.96003192344798416     
- i,c1(i)=                  313   4.4242097594332536E-002
- i,c1(i)=                  314   1.2934098868888546     
- i,c1(i)=                  315  -3.1185991764283960     
- i,c1(i)=                  316  0.35722811738972260     
- i,c1(i)=                  317   2.1789726761170911     
- i,c1(i)=                  318  -1.1686076092657194     
- i,c1(i)=                  319 -0.99200498610203658     
- i,c1(i)=                  320   3.5381110753537293     
- i,c1(i)=                  321 -0.40717914309890635     
- i,c1(i)=                  322   2.2396808232410246     
- i,c1(i)=                  323   3.0249892135222538     
- i,c1(i)=                  324  -1.2142897052846833     
- i,c1(i)=                  325  -2.2267074330406174     
- i,c1(i)=                  326  -1.6086501213110445     
- i,c1(i)=                  327  0.34647548482592849     
- i,c1(i)=                  328  0.33740708790228535     
- i,c1(i)=                  329 -0.33765966468467007     
- i,c1(i)=                  330  0.17922990244174708     
- i,c1(i)=                  331  -2.9439521843843539     
- i,c1(i)=                  332  -2.0472654632766201     
- i,c1(i)=                  333  -1.5511531607251823     
- i,c1(i)=                  334  -3.6042570233516118     
- i,c1(i)=                  335 -0.34532210800538921     
- i,c1(i)=                  336   1.2489396751217403     
- i,c1(i)=                  337  -2.1297807849710995     
- i,c1(i)=                  338  -3.3630150709049111     
- i,c1(i)=                  339   1.4357743654440067     
- i,c1(i)=                  340   2.3984289656131943     
- i,c1(i)=                  341  -1.3006814552127157     
- i,c1(i)=                  342   1.2675789284926242     
- i,c1(i)=                  343   2.3360622980433199     
- i,c1(i)=                  344  -3.0539869711511471     
- i,c1(i)=                  345   2.3313745070464140     
- i,c1(i)=                  346   4.2222762057232179     
- i,c1(i)=                  347 -0.37043625482025877     
- i,c1(i)=                  348   1.1339532314609091     
- i,c1(i)=                  349 -0.22942373242380210     
- i,c1(i)=                  350   1.7761945091940916     
- i,c1(i)=                  351  -3.2691687199340347     
- i,c1(i)=                  352  0.38752378585142722     
- i,c1(i)=                  353   2.1080866188790086     
- i,c1(i)=                  354  -1.3153874512902717     
- i,c1(i)=                  355 -0.91638385768690944     
- i,c1(i)=                  356   3.4927156266483386     
- i,c1(i)=                  357 -0.48442986478877104     
- i,c1(i)=                  358   2.2840086913589235     
- i,c1(i)=                  359   2.9300333212446446     
- i,c1(i)=                  360  -1.3542681308599187     
- i,c1(i)=                    8  -2.3915484879211468     
- i,c1(i)=                    9  -1.4528831358317500     
- i,c1(i)=                   10  -4.0683022719599737     
- i,c1(i)=                   11   8.2634883482159943E-002
- i,c1(i)=                   12  0.40572654903125382     
- i,c1(i)=                   13  -2.4189131274911073     
- i,c1(i)=                   14  -2.4556795329805294     
- i,c1(i)=                   15   1.8727499546433930     
- i,c1(i)=                   16   2.3538121451357235     
- i,c1(i)=                   17  -1.3849105022425447     
- i,c1(i)=                   18 -0.25869362523855993     
- i,c1(i)=                   19   2.5474569214251486     
- i,c1(i)=                   20  -2.6454657533629131     
- i,c1(i)=                   21   1.3788259424261762     
- i,c1(i)=                   22   4.0624703342569939     
- i,c1(i)=                   23 -0.23067535484234258     
- i,c1(i)=                   24 -0.40700071921955000     
- i,c1(i)=                   25   2.2176784392060469     
- i,c1(i)=                   26  -2.5846082050445074     
- i,c1(i)=                   27  -1.9469347801422354     
- i,c1(i)=                   28  0.11054425664666735     
- i,c1(i)=                   29   2.7639901244381249     
- i,c1(i)=                   30   4.0386182707019963E-002
- i,c1(i)=                   31  -1.5824198526257465     
- i,c1(i)=                   32   3.9075799162213798     
- i,c1(i)=                   33  0.22929124275818830     
- i,c1(i)=                   34   1.8896297932596318     
- i,c1(i)=                   35   3.7737780943670907     
- i,c1(i)=                   36 -0.11707253298324499     
- i,c1(i)=                   37  -2.4313808734136324     
- i,c1(i)=                   38  -1.2452838427476904     
- i,c1(i)=                   39  0.23578708257562653     
- i,c1(i)=                   40   4.4417009130070746E-002
- i,c1(i)=                   41  0.18220140362023843     
- i,c1(i)=                   42   2.6757249219670265E-002
- i,c1(i)=                   43  -2.7711926964608287     
- i,c1(i)=                   44  -2.3529773714611149     
- i,c1(i)=                   45  -1.4646321842557395     
- i,c1(i)=                   46  -4.0166358927668320     
- i,c1(i)=                   47   3.4864502868515210E-002
- i,c1(i)=                   48  0.50102586022295570     
- i,c1(i)=                   49  -2.3861365228209541     
- i,c1(i)=                   50  -2.5586450016287392     
- i,c1(i)=                   51   1.8240556210035290     
- i,c1(i)=                   52   2.3583855004071133     
- i,c1(i)=                   53  -1.3759841621741282     
- i,c1(i)=                   54  -9.3420085915129819E-002
- i,c1(i)=                   55   2.5229997509655848     
- i,c1(i)=                   56  -2.6927718493322343     
- i,c1(i)=                   57   1.4829463167257688     
- i,c1(i)=                   58   4.0803148174214297     
- i,c1(i)=                   59 -0.24602848965387944     
- i,c1(i)=                   60 -0.23294852029749549     
- i,c1(i)=                   61   1.9472876882512700     
- i,c1(i)=                   62  -2.0978530846714714     
- i,c1(i)=                   63  -2.0903870714558153     
- i,c1(i)=                   64  0.14152145989883722     
- i,c1(i)=                   65   2.6920243028984965     
- i,c1(i)=                   66 -0.11077100234338702     
- i,c1(i)=                   67  -1.5087187963866702     
- i,c1(i)=                   68   3.8616569897396449     
- i,c1(i)=                   69  0.14727892392415326     
- i,c1(i)=                   70   1.9343405744086521     
- i,c1(i)=                   71   3.6788095691418761     
- i,c1(i)=                   72 -0.25677342216884719     
- i,c1(i)=                   73  -2.4055870726837401     
- i,c1(i)=                   74  -1.2910619416498774     
- i,c1(i)=                   75  0.25064463863911324     
- i,c1(i)=                   76   7.9056149625802374E-002
- i,c1(i)=                   77  0.11997927891041868     
- i,c1(i)=                   78   4.9920335866978909E-002
- i,c1(i)=                   79  -2.7930275792114347     
- i,c1(i)=                   80  -2.3144062550010833     
- i,c1(i)=                   81  -1.4763812326797288     
- i,c1(i)=                   82  -3.9649695135736911     
- i,c1(i)=                   83  -1.2905877745129531E-002
- i,c1(i)=                   84  0.59632517141465757     
- i,c1(i)=                   85  -2.3533599181508014     
- i,c1(i)=                   86  -2.6616104702769490     
- i,c1(i)=                   87   1.7753612873636651     
- i,c1(i)=                   88   2.3629588556785026     
- i,c1(i)=                   89  -1.3670578221057117     
- i,c1(i)=                   90   7.1853453408300294E-002
- i,c1(i)=                   91   2.4985425805060211     
- i,c1(i)=                   92  -2.7400779453015560     
- i,c1(i)=                   93   1.5870666910253615     
- i,c1(i)=                   94   4.0981593005858663     
- i,c1(i)=                   95 -0.26138162446541630     
- i,c1(i)=                   96  -5.8896321375440951E-002
- i,c1(i)=                   97   1.6768969372964935     
- i,c1(i)=                   98  -1.6110979642984353     
- i,c1(i)=                   99  -2.2338393627693947     
- i,c1(i)=                  100  0.17249866315100709     
- i,c1(i)=                  101   2.6200584813588677     
- i,c1(i)=                  102 -0.26192818739379398     
- i,c1(i)=                  103  -1.4350177401475941     
- i,c1(i)=                  104   3.8157340632579095     
- i,c1(i)=                  105   6.5266605090118265E-002
- i,c1(i)=                  106   1.9790513555576723     
- i,c1(i)=                  107   3.5838410439166610     
- i,c1(i)=                  108 -0.39647431135444944     
- i,c1(i)=                  109  -2.3803466269383242     
- i,c1(i)=                  110  -1.3364446404629322     
- i,c1(i)=                  111  0.26439835031241626     
- i,c1(i)=                  112  0.11669643802137795     
- i,c1(i)=                  113   5.3579330597680136E-002
- i,c1(i)=                  114   6.5242310673964785E-002
- i,c1(i)=                  115  -2.8149071837109809     
- i,c1(i)=                  116  -2.2766548024063091     
- i,c1(i)=                  117  -1.4873663662358239     
- i,c1(i)=                  118  -3.9138299461740167     
- i,c1(i)=                  119  -5.9700016278980396E-002
- i,c1(i)=                  120  0.68942972785160195     
- i,c1(i)=                  121  -2.3212914024202789     
- i,c1(i)=                  122  -2.7618372209954813     
- i,c1(i)=                  123   1.7274248457816397     
- i,c1(i)=                  124   2.3700114156146830     
- i,c1(i)=                  125  -1.3588549095263671     
- i,c1(i)=                  126  0.24357022218191815     
- i,c1(i)=                  127   2.4754527576824605     
- i,c1(i)=                  128  -2.7864235737789946     
- i,c1(i)=                  129   1.6932639443647450     
- i,c1(i)=                  130   4.1163112594878442     
- i,c1(i)=                  131 -0.27685066144199821     
- i,c1(i)=                  132  0.11105513039933931     
- i,c1(i)=                  133   1.4035428884959091     
- i,c1(i)=                  134  -1.1267310575305918     
- i,c1(i)=                  135  -2.3780627838566439     
- i,c1(i)=                  136  0.20311597958594430     
- i,c1(i)=                  137   2.5488219261002252     
- i,c1(i)=                  138 -0.41335287435524593     
- i,c1(i)=                  139  -1.3623007503678919     
- i,c1(i)=                  140   3.7700672147168577     
- i,c1(i)=                  141  -1.3930446134459068E-002
- i,c1(i)=                  142   2.0227471893575504     
- i,c1(i)=                  143   3.4910413776062623     
- i,c1(i)=                  144 -0.53275329374808511     
- i,c1(i)=                  145  -2.3552906328544005     
- i,c1(i)=                  146  -1.3816955392462764     
- i,c1(i)=                  147  0.27778411385565810     
- i,c1(i)=                  148  0.15533710905023485     
- i,c1(i)=                  149  -1.4213225582698028E-002
- i,c1(i)=                  150   7.7950581534176402E-002
- i,c1(i)=                  151  -2.8368016954601734     
- i,c1(i)=                  152  -2.2391765710999545     
- i,c1(i)=                  153  -1.4980968615026209     
- i,c1(i)=                  154  -3.8628659827054967     
- i,c1(i)=                  155 -0.10616874078623330     
- i,c1(i)=                  156  0.78180269937029412     
- i,c1(i)=                  157  -2.2894589163362999     
- i,c1(i)=                  158  -2.8611510657374537     
- i,c1(i)=                  159   1.6797410348855606     
- i,c1(i)=                  160   2.3778903771057927     
- i,c1(i)=                  161  -1.3508931394433799     
- i,c1(i)=                  162  0.41743473410559856     
- i,c1(i)=                  163   2.4528187174042344     
- i,c1(i)=                  164  -2.8324490464258059     
- i,c1(i)=                  165   1.8001534907173919     
- i,c1(i)=                  166   4.1345657103023372     
- i,c1(i)=                  167 -0.29235833247359511     
- i,c1(i)=                  168  0.27963966645836152     
- i,c1(i)=                  169   1.1292010737467226     
- i,c1(i)=                  170 -0.64316022196447897     
- i,c1(i)=                  171  -2.5225432482017820     
- i,c1(i)=                  172  0.23361333374847054     
- i,c1(i)=                  173   2.4778284596019118     
- i,c1(i)=                  174 -0.56486672862037968     
- i,c1(i)=                  175  -1.2899117827413145     
- i,c1(i)=                  176   3.7244857254893677     
- i,c1(i)=                  177  -9.2189074822550496E-002
- i,c1(i)=                  178   2.0661047073743815     
- i,c1(i)=                  179   3.3989646642674685     
- i,c1(i)=                  180 -0.66789164054439865     
- i,c1(i)=                  181  -2.3299626446220576     
- i,c1(i)=                  182  -1.4266639830948882     
- i,c1(i)=                  183  0.29157856037803559     
- i,c1(i)=                  184  0.19267460903247025     
- i,c1(i)=                  185  -8.0558657543264051E-002
- i,c1(i)=                  186   9.7967963585602558E-002
- i,c1(i)=                  187  -2.8581455932630924     
- i,c1(i)=                  188  -2.2014111487107448     
- i,c1(i)=                  189  -1.5088762520589880     
- i,c1(i)=                  190  -3.8120289708148132     
- i,c1(i)=                  191 -0.15292246773594340     
- i,c1(i)=                  192  0.87408389382482188     
- i,c1(i)=                  193  -2.2579104969175496     
- i,c1(i)=                  194  -2.9604579539213072     
- i,c1(i)=                  195   1.6318984345265983     
- i,c1(i)=                  196   2.3835224858675765     
- i,c1(i)=                  197  -1.3415309614532114     
- i,c1(i)=                  198  0.58911913292560913     
- i,c1(i)=                  199   2.4301304737476848     
- i,c1(i)=                  200  -2.8776185644085790     
- i,c1(i)=                  201   1.9057498332250962     
- i,c1(i)=                  202   4.1523051078929214     
- i,c1(i)=                  203 -0.30783942076313475     
- i,c1(i)=                  204  0.44808712425319619     
- i,c1(i)=                  205  0.85742888164876718     
- i,c1(i)=                  206 -0.15886282347281538     
- i,c1(i)=                  207  -2.6693620951903507     
- i,c1(i)=                  208  0.26452790438147994     
- i,c1(i)=                  209   2.4034980644220743     
- i,c1(i)=                  210 -0.71718124486007606     
- i,c1(i)=                  211  -1.2165648761931189     
- i,c1(i)=                  212   3.6779528487333657     
- i,c1(i)=                  213 -0.17116224512659167     
- i,c1(i)=                  214   2.1092251378740978     
- i,c1(i)=                  215   3.3064280345472259     
- i,c1(i)=                  216 -0.80298433824768511     
- i,c1(i)=                  217  -2.3043626622412958     
- i,c1(i)=                  218  -1.4713499720087673     
- i,c1(i)=                  219  0.30578168987954879     
- i,c1(i)=                  220  0.22870893796808411     
- i,c1(i)=                  221 -0.14545696528401786     
- i,c1(i)=                  222  0.12529445682824322     
- i,c1(i)=                  223  -2.8789388771197379     
- i,c1(i)=                  224  -2.1633585352386802     
- i,c1(i)=                  225  -1.5197045379049254     
- i,c1(i)=                  226  -3.7613189105019660     
- i,c1(i)=                  227 -0.19996119712811058     
- i,c1(i)=                  228  0.96627331121518512     
- i,c1(i)=                  229  -2.2266461441640271     
- i,c1(i)=                  230  -3.0597578855470409     
- i,c1(i)=                  231   1.5838970447047531     
- i,c1(i)=                  232   2.3869077419000333     
- i,c1(i)=                  233  -1.3307683755558617     
- i,c1(i)=                  234  0.75862341864194971     
- i,c1(i)=                  235   2.4073880267128107     
- i,c1(i)=                  236  -2.9219321277273145     
- i,c1(i)=                  237   2.0100529718878573     
- i,c1(i)=                  238   4.1695294522595985     
- i,c1(i)=                  239 -0.32329392631061715     
- i,c1(i)=                  240  0.61639750378384295     
- i,c1(i)=                  241  0.58822631220204347     
- i,c1(i)=                  242  0.32616113794439822     
- i,c1(i)=                  243  -2.8185193248223492     
- i,c1(i)=                  244  0.29585969148497243     
- i,c1(i)=                  245   2.3258307405607139     
- i,c1(i)=                  246 -0.87029642307433508     
- i,c1(i)=                  247  -1.1422600307233055     
- i,c1(i)=                  248   3.6304685844488525     
- i,c1(i)=                  249 -0.25084995704658242     
- i,c1(i)=                  250   2.1521084808566995     
- i,c1(i)=                  251   3.2134314884455346     
- i,c1(i)=                  252 -0.93803138685794440     
- i,c1(i)=                  253  -2.2786676485207122     
- i,c1(i)=                  254  -1.5163962034293843     
- i,c1(i)=                  255  0.31977197565237747     
- i,c1(i)=                  256  0.26480939614007126     
- i,c1(i)=                  257 -0.21007835926681512     
- i,c1(i)=                  258  0.14950494628039301     
- i,c1(i)=                  259  -2.9000247671646808     
- i,c1(i)=                  260  -2.1250908960392967     
- i,c1(i)=                  261  -1.5304176865600232     
- i,c1(i)=                  262  -3.7100608828322503     
- i,c1(i)=                  263 -0.24747156237591972     
- i,c1(i)=                  264   1.0591402965761558     
- i,c1(i)=                  265  -2.1950404246402426     
- i,c1(i)=                  266  -3.1596530827817380     
- i,c1(i)=                  267   1.5354380426834402     
- i,c1(i)=                  268   2.3904447152231341     
- i,c1(i)=                  269  -1.3202503271417234     
- i,c1(i)=                  270  0.92817688799180742     
- i,c1(i)=                  271   2.3843013143929510     
- i,c1(i)=                  272  -2.9661472636535637     
- i,c1(i)=                  273   2.1152907904584266     
- i,c1(i)=                  274   4.1868730988888965     
- i,c1(i)=                  275 -0.33883496651000999     
- i,c1(i)=                  276  0.78611061543505945     
- i,c1(i)=                  277  0.31790792761246689     
- i,c1(i)=                  278  0.81062526458361805     
- i,c1(i)=                  279  -2.9680296329227582     
- i,c1(i)=                  280  0.32693244892801798     
- i,c1(i)=                  281   2.2498587333551727     
- i,c1(i)=                  282  -1.0218277672411675     
- i,c1(i)=                  283  -1.0676261145171635     
- i,c1(i)=                  284   3.5835065240591195     
- i,c1(i)=                  285 -0.32992842140904177     
- i,c1(i)=                  286   2.1953529551231257     
- i,c1(i)=                  287   3.1199451057998635     
- i,c1(i)=                  288  -1.0743112797094478     
- i,c1(i)=                  289  -2.2526875407806646     
- i,c1(i)=                  290  -1.5625231623702143     
- i,c1(i)=                  291  0.33312373023915298     
- i,c1(i)=                  292  0.30110824202117831     
- i,c1(i)=                  293 -0.27386901197574254     
- i,c1(i)=                  294  0.16436742436107005     
- i,c1(i)=                  295  -2.9219884757745174     
- i,c1(i)=                  296  -2.0861781796579582     
- i,c1(i)=                  297  -1.5407854236426028     
- i,c1(i)=                  298  -3.6571589530919311     
- i,c1(i)=                  299 -0.29639683519065441     
- i,c1(i)=                  300   1.1540399858489481     
- i,c1(i)=                  301  -2.1624106048056708     
- i,c1(i)=                  302  -3.2613340768433243     
- i,c1(i)=                  303   1.4856062040637235     
- i,c1(i)=                  304   2.3944368404181642     
- i,c1(i)=                  305  -1.3104658911772196     
- i,c1(i)=                  306   1.0978779082422156     
- i,c1(i)=                  307   2.3601818062181357     
- i,c1(i)=                  308  -3.0100671174023557     
- i,c1(i)=                  309   2.2233326487524203     
- i,c1(i)=                  310   4.2045746523060572     
- i,c1(i)=                  311 -0.35463561066513438     
- i,c1(i)=                  312  0.96003192344798416     
- i,c1(i)=                  313   4.4242097594332536E-002
- i,c1(i)=                  314   1.2934098868888546     
- i,c1(i)=                  315  -3.1185991764283960     
- i,c1(i)=                  316  0.35722811738972260     
- i,c1(i)=                  317   2.1789726761170911     
- i,c1(i)=                  318  -1.1686076092657194     
- i,c1(i)=                  319 -0.99200498610203658     
- i,c1(i)=                  320   3.5381110753537293     
- i,c1(i)=                  321 -0.40717914309890635     
- i,c1(i)=                  322   2.2396808232410246     
- i,c1(i)=                  323   3.0249892135222538     
- i,c1(i)=                  324  -1.2142897052846833     
- i,c1(i)=                  325  -2.2267074330406174     
- i,c1(i)=                  326  -1.6086501213110445     
- i,c1(i)=                  327  0.34647548482592849     
- i,c1(i)=                  328  0.33740708790228535     
- i,c1(i)=                  329 -0.33765966468467007     
- i,c1(i)=                  330  0.17922990244174708     
- i,c1(i)=                  331  -2.9439521843843539     
- i,c1(i)=                  332  -2.0472654632766201     
- i,c1(i)=                  333  -1.5511531607251823     
- i,c1(i)=                  334  -3.6042570233516118     
- i,c1(i)=                  335 -0.34532210800538921     
- i,c1(i)=                  336   1.2489396751217403     
- i,c1(i)=                  337  -2.1297807849710995     
- i,c1(i)=                  338  -3.3630150709049111     
- i,c1(i)=                  339   1.4357743654440067     
- i,c1(i)=                  340   2.3984289656131943     
- i,c1(i)=                  341  -1.3006814552127157     
- i,c1(i)=                  342   1.2675789284926242     
- i,c1(i)=                  343   2.3360622980433199     
- i,c1(i)=                  344  -3.0539869711511471     
- i,c1(i)=                  345   2.3313745070464140     
- i,c1(i)=                  346   4.2222762057232179     
- i,c1(i)=                  347 -0.37043625482025877     
- i,c1(i)=                  348   1.1339532314609091     
- i,c1(i)=                  349 -0.22942373242380210     
- i,c1(i)=                  350   1.7761945091940916     
- i,c1(i)=                  351  -3.2691687199340347     
- i,c1(i)=                  352  0.38752378585142722     
- i,c1(i)=                  353   2.1080866188790086     
- i,c1(i)=                  354  -1.3153874512902717     
- i,c1(i)=                  355 -0.91638385768690944     
- i,c1(i)=                  356   3.4927156266483386     
- i,c1(i)=                  357 -0.48442986478877104     
- i,c1(i)=                  358   2.2840086913589235     
- i,c1(i)=                  359   2.9300333212446446     
- i,c1(i)=                  360  -1.3542681308599187     
- neb: sum0=   8.7985085137204364E-002                  360
+ neb: final energy  -156.37324256572685     
+ neb: sum0=   8.7966880432145220E-002                  360
 
  neb: Initial Path Energy    
  neb: -----------------------
- neb:                     1  -156.37324321739513     
- neb:                     2  -156.35818043556316     
- neb:                     3  -156.31133832835903     
- neb:                     4  -156.24387470115337     
- neb:                     5  -156.18500880087112     
- neb:                     6  -156.18475801796632     
- neb:                     7  -156.24354917669712     
- neb:                     8  -156.31112281913653     
- neb:                     9  -156.35812143563169     
- neb:                    10  -156.37324274682101     
+ neb:                     1  -156.37324303279348     
+ neb:                     2  -156.35818083793424     
+ neb:                     3  -156.31134043580275     
+ neb:                     4  -156.24387619888614     
+ neb:                     5  -156.18500945456179     
+ neb:                     6  -156.18475626128500     
+ neb:                     7  -156.24354681919954     
+ neb:                     8  -156.31112052619824     
+ neb:                     9  -156.35812065106177     
+ neb:                    10  -156.37324256572685     
 
 
- XYZ FILE for bead_list:bead_list                                         
+ XYZ FILE for bead_list:bead                                              
  ------------------------------------------
                    12
- energy=  -156.37324321739513     
+energy=   -156.373243
 C          -1.300280   -0.634751    0.116911
 C           0.005174    0.129343    0.001902
 H          -1.454897   -1.265552   -0.768832
@@ -16824,119 +24670,119 @@ C           0.058497    1.462640    0.021371
 H          -0.837380    2.067801    0.121336
 H           0.999949    1.996997   -0.061952
                    12
- energy=  -156.35818043556316     
-C          -1.286631   -0.658976    0.124773
-C           0.023504    0.096417    0.014159
-H          -1.466451   -1.245142   -0.775050
-H          -2.125511    0.018449    0.265131
-H          -1.262689   -1.353976    0.965248
-C           1.248003   -0.728139   -0.049436
-H           1.335113   -1.424953    0.784741
-H           2.159209   -0.130193   -0.123271
-H           1.030460   -1.110136   -1.106185
-C           0.074890    1.424557   -0.058617
-H          -0.798379    2.043500    0.077937
-H           1.023609    1.946741   -0.135879
+energy=   -156.358181
+C          -1.286629   -0.658977    0.124768
+C           0.023500    0.096423    0.014145
+H          -1.466452   -1.245144   -0.775049
+H          -2.125509    0.018448    0.265130
+H          -1.262687   -1.353975    0.965250
+C           1.247998   -0.728143   -0.049450
+H           1.335115   -1.424946    0.784759
+H           2.159209   -0.130194   -0.123271
+H           1.030456   -1.110132   -1.106181
+C           0.074893    1.424558   -0.058608
+H          -0.798374    2.043494    0.077935
+H           1.023606    1.946739   -0.135877
                    12
- energy=  -156.31133832835903     
-C          -1.272981   -0.683200    0.132635
-C           0.041835    0.063490    0.026417
-H          -1.478006   -1.224731   -0.781267
-H          -2.098171   -0.006829    0.315562
-H          -1.245344   -1.408463    0.939480
-C           1.250423   -0.723416    0.038023
-H           1.322171   -1.449986    0.839839
-H           2.168652   -0.138317   -0.031167
-H           0.887375   -0.852556   -1.182096
-C           0.091282    1.386475   -0.138606
-H          -0.759378    2.019199    0.034538
-H           1.047268    1.896486   -0.209805
+energy=   -156.311340
+C          -1.272977   -0.683203    0.132625
+C           0.041826    0.063502    0.026388
+H          -1.478007   -1.224736   -0.781266
+H          -2.098166   -0.006832    0.315560
+H          -1.245341   -1.408460    0.939484
+C           1.250413   -0.723422    0.037995
+H           1.322174   -1.449972    0.839875
+H           2.168653   -0.138321   -0.031168
+H           0.887368   -0.852549   -1.182088
+C           0.091288    1.386476   -0.138587
+H          -0.759369    2.019187    0.034535
+H           1.047264    1.896481   -0.209801
                    12
- energy=  -156.24387470115337     
-C          -1.259625   -0.707216    0.139914
-C           0.061753    0.028353    0.034525
-H          -1.489584   -1.204753   -0.787080
-H          -2.071109   -0.031592    0.364830
-H          -1.228374   -1.461501    0.914113
-C           1.254156   -0.719075    0.128892
-H           1.309953   -1.474511    0.896036
-H           2.178257   -0.146503    0.058768
-H           0.742723   -0.596240   -1.258416
-C           0.107484    1.348778   -0.218737
-H          -0.720898    1.995033   -0.007372
-H           1.070391    1.847379   -0.281921
+energy=   -156.243876
+C          -1.259621   -0.707218    0.139904
+C           0.061744    0.028361    0.034499
+H          -1.489583   -1.204757   -0.787080
+H          -2.071103   -0.031594    0.364829
+H          -1.228370   -1.461497    0.914116
+C           1.254148   -0.719080    0.128869
+H           1.309952   -1.474495    0.896066
+H           2.178255   -0.146505    0.058767
+H           0.742716   -0.596234   -1.258410
+C           0.107491    1.348778   -0.218720
+H          -0.720888    1.995020   -0.007371
+H           1.070387    1.847372   -0.281918
                    12
- energy=  -156.18500880087112     
-C          -1.246366   -0.731162    0.146997
-C           0.082201   -0.007521    0.041250
-H          -1.501170   -1.184921   -0.792758
-H          -2.044140   -0.056182    0.413712
-H          -1.211529   -1.514055    0.888880
-C           1.258325   -0.714862    0.220897
-H           1.297975   -1.498867    0.952600
-H           2.187917   -0.154709    0.147979
-H           0.597547   -0.340346   -1.334872
-C           0.123623    1.311210   -0.298914
-H          -0.682592    1.970912   -0.048784
-H           1.093335    1.798654   -0.353433
+energy=   -156.185009
+C          -1.246364   -0.731162    0.146991
+C           0.082192   -0.007521    0.041233
+H          -1.501167   -1.184922   -0.792760
+H          -2.044135   -0.056182    0.413711
+H          -1.211524   -1.514052    0.888882
+C           1.258323   -0.714863    0.220885
+H           1.297971   -1.498850    0.952615
+H           2.187911   -0.154708    0.147978
+H           0.597543   -0.340343   -1.334869
+C           0.123629    1.311210   -0.298904
+H          -0.682582    1.970900   -0.048778
+H           1.093331    1.798645   -0.353431
                    12
- energy=  -156.18475801796632     
-C          -1.232963   -0.754958    0.154297
-C           0.101959   -0.042630    0.051842
-H          -1.512465   -1.164936   -0.798463
-H          -2.017238   -0.080923    0.462545
-H          -1.194834   -1.566606    0.863563
-C           1.261305   -0.709907    0.311748
-H           1.285969   -1.522770    1.008479
-H           2.197304   -0.162902    0.237117
-H           0.453732   -0.084067   -1.412565
-C           0.139982    1.271876   -0.379516
-H          -0.643778    1.946288   -0.090575
-H           1.116153    1.749686   -0.424921
+energy=   -156.184756
+C          -1.232961   -0.754958    0.154292
+C           0.101954   -0.042636    0.051829
+H          -1.512463   -1.164935   -0.798465
+H          -2.017233   -0.080922    0.462546
+H          -1.194830   -1.566604    0.863562
+C           1.261306   -0.709905    0.311746
+H           1.285963   -1.522754    1.008484
+H           2.197296   -0.162899    0.237118
+H           0.453727   -0.084068   -1.412566
+C           0.139987    1.271876   -0.379511
+H          -0.643770    1.946281   -0.090563
+H           1.116151    1.749677   -0.424922
                    12
- energy=  -156.24354917669712     
-C          -1.219416   -0.778605    0.161813
-C           0.121028   -0.076972    0.066303
-H          -1.523468   -1.144800   -0.804193
-H          -1.990403   -0.105815    0.511330
-H          -1.178290   -1.619153    0.838162
-C           1.263097   -0.704212    0.401446
-H           1.273934   -1.546219    1.063674
-H           2.206419   -0.171080    0.326183
-H           0.311276    0.172597   -1.491496
-C           0.156562    1.230776   -0.460541
-H          -0.604458    1.921160   -0.132744
-H           1.138846    1.700474   -0.496385
+energy=   -156.243547
+C          -1.219412   -0.778604    0.161807
+C           0.121032   -0.076985    0.066288
+H          -1.523471   -1.144798   -0.804195
+H          -1.990398   -0.105815    0.511333
+H          -1.178287   -1.619153    0.838158
+C           1.263096   -0.704206    0.401451
+H           1.273929   -1.546207    1.063675
+H           2.206412   -0.171080    0.326189
+H           0.311270    0.172592   -1.491500
+C           0.156564    1.230776   -0.460540
+H          -0.604453    1.921163   -0.132724
+H           1.138845    1.700468   -0.496391
                    12
- energy=  -156.31112281913653     
-C          -1.205819   -0.802442    0.169216
-C           0.140131   -0.111169    0.079115
-H          -1.534626   -1.124549   -0.809862
-H          -1.963279   -0.130956    0.560473
-H          -1.161565   -1.672016    0.812518
-C           1.264968   -0.698646    0.491170
-H           1.261717   -1.569617    1.119363
-H           2.215597   -0.179304    0.415992
-H           0.168230    0.428964   -1.570613
-C           0.173005    1.190573   -0.540728
-H          -0.564963    1.896309   -0.174591
-H           1.161730    1.651003   -0.568501
+energy=   -156.311121
+C          -1.205813   -0.802441    0.169210
+C           0.140141   -0.111184    0.079100
+H          -1.534632   -1.124548   -0.809864
+H          -1.963274   -0.130957    0.560477
+H          -1.161563   -1.672016    0.812513
+C           1.264968   -0.698639    0.491180
+H           1.261713   -1.569608    1.119362
+H           2.215591   -0.179305    0.416000
+H           0.168223    0.428957   -1.570619
+C           0.173005    1.190574   -0.540729
+H          -0.564962    1.896319   -0.174568
+H           1.161729    1.651000   -0.568509
                    12
- energy=  -156.35812143563169     
-C          -1.192070   -0.826851    0.176281
-C           0.159340   -0.144925    0.086979
-H          -1.546249   -1.103958   -0.815348
-H          -1.935284   -0.156846    0.610691
-H          -1.144298   -1.725823    0.786149
-C           1.267081   -0.693468    0.580972
-H           1.248954   -1.592858    1.176537
-H           2.224964   -0.187665    0.508027
-H           0.023412    0.684443   -1.650291
-C           0.189037    1.153062   -0.618400
-H          -0.524946    1.872287   -0.215470
-H           1.185188    1.600755   -0.642574
+energy=   -156.358121
+C          -1.192068   -0.826851    0.176279
+C           0.159344   -0.144933    0.086972
+H          -1.546252   -1.103957   -0.815349
+H          -1.935282   -0.156847    0.610694
+H          -1.144297   -1.725823    0.786146
+C           1.267081   -0.693465    0.580977
+H           1.248952   -1.592854    1.176536
+H           2.224961   -0.187666    0.508031
+H           0.023408    0.684439   -1.650294
+C           0.189037    1.153063   -0.618401
+H          -0.524945    1.872292   -0.215458
+H           1.185187    1.600753   -0.642579
                    12
- energy=  -156.37324274682101     
+energy=   -156.373243
 C          -1.178322   -0.851261    0.183347
 C           0.178548   -0.178682    0.094844
 H          -1.557872   -1.083366   -0.820835
@@ -16950,11 +24796,11 @@ C           0.205069    1.115551   -0.696073
 H          -0.484929    1.848265   -0.256349
 H           1.208645    1.550506   -0.716648
 
- Path Energy, Path Distance, |G_neb|:  -1007.9219216994137        6.4492327017656814       0.29662279942243880     
- neb: iteration #                    1                    1
+ neb:Path Energy, Path Distance, |G_neb|:  -1007.9217922336967        6.4492318960101951       0.29659211121023638     
+ neb: iteration #                    1
  neb: using fixed point
- neb: |<s|s>|,<g|s>=   2.9662279942243880E-002   8.7985085137204364E-002
- neb: running internal beads
+ neb: |<s|s>|,<g|s>=   2.9659211121023637E-002   8.7966880432145220E-002
+ neb: taking fixed point step, running internal beads
  neb: running bead                     2
 
                                  NWChem DFT Module
@@ -16964,6 +24810,16 @@ H           1.208645    1.550506   -0.716648
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -16980,9 +24836,9 @@ H           1.208645    1.550506   -0.716648
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -17011,7 +24867,7 @@ H           1.208645    1.550506   -0.716648
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -17023,317 +24879,573 @@ H           1.208645    1.550506   -0.716648
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    102.5
-   Time prior to 1st pass:    102.5
+   Time after variat. SCF:     19.8
+   Time prior to 1st pass:     19.8
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 172850
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.931D+05 #integrals = 8.783D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1152168
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3585150559 -2.77D+02  1.08D-04  3.11D-05   104.1
- d= 0,ls=0.0,diis     2   -156.3585201750 -5.12D-06  3.54D-05  1.42D-06   104.5
- d= 0,ls=0.0,diis     3   -156.3585200598  1.15D-07  2.34D-05  2.36D-06   104.8
- d= 0,ls=0.0,diis     4   -156.3585203596 -3.00D-07  5.27D-06  9.05D-08   105.2
- d= 0,ls=0.0,diis     5   -156.3585203714 -1.18D-08  1.07D-06  5.10D-09   105.5
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3585203720 -6.37D-10  1.94D-07  5.34D-11   105.8
- d= 0,ls=0.0,diis     7   -156.3585203720 -8.19D-12  9.24D-08  7.47D-12   106.1
+ d= 0,ls=0.0,diis     1   -156.3585153359 -2.77D+02  1.06D-04  3.08D-05    19.9
+ d= 0,ls=0.0,diis     2   -156.3585204964 -5.16D-06  2.67D-05  8.72D-07    19.9
+ d= 0,ls=0.0,diis     3   -156.3585204733  2.31D-08  1.72D-05  1.14D-06    19.9
+ d= 0,ls=0.0,diis     4   -156.3585206132 -1.40D-07  4.93D-06  7.22D-08    20.0
 
 
-         Total DFT energy =     -156.358520372026
-      One electron energy =     -446.650061253422
-           Coulomb energy =      194.602935023211
-    Exchange-Corr. energy =      -24.609731136415
- Nuclear repulsion energy =      120.298336994600
+         Total DFT energy =     -156.358520613199
+      One electron energy =     -446.649843701289
+           Coulomb energy =      194.602598811126
+    Exchange-Corr. energy =      -24.609718488261
+ Nuclear repulsion energy =      120.298442765225
 
- Numeric. integr. density =       32.000017727573
+ Numeric. integr. density =       32.000017723669
 
-     Total iterative time =      3.6s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
+ Vector    1  Occ=2.000000D+00  E=-1.012604D+01
+              MO Center=  2.3D-02,  9.7D-02,  1.5D-02, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985210   2 C  s                11      0.110335   2 C  s         
+    15     -0.096655   2 C  s                45      0.033528  10 C  s         
+    25     -0.030424   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011489D+01
+              MO Center=  1.2D+00, -7.3D-01, -5.0D-02, r^2= 7.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.982825   6 C  s                26      0.112505   6 C  s         
+    30     -0.095733   6 C  s                 1     -0.078778   1 C  s         
+    10      0.028251   2 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011147D+01
+              MO Center= -1.3D+00, -6.6D-01,  1.2D-01, r^2= 7.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.982864   1 C  s                 2      0.112109   1 C  s         
+     6     -0.094346   1 C  s                25      0.077307   6 C  s         
+    10      0.025912   2 C  s         
+
  Vector    4  Occ=2.000000D+00  E=-1.009560D+01
               MO Center=  7.5D-02,  1.4D+00, -5.9D-02, r^2= 3.0D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985257  10 C  s         
+    40      0.985257  10 C  s                41      0.106600  10 C  s         
+    45     -0.081472  10 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.109441D-01
+ Vector    5  Occ=2.000000D+00  E=-8.109508D-01
               MO Center=  8.7D-02, -1.0D-02, -1.3D-02, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.334014   2 C  s                30      0.259813   6 C  s         
-     6      0.219247   1 C  s                45      0.185963  10 C  s         
-    11      0.171094   2 C  s                10     -0.163289   2 C  s         
+    15      0.334025   2 C  s                30      0.259803   6 C  s         
+     6      0.219234   1 C  s                45      0.185967  10 C  s         
+    11      0.171099   2 C  s                10     -0.163293   2 C  s         
+    25     -0.108157   6 C  s                41      0.107664  10 C  s         
+    26      0.106550   6 C  s                40     -0.097290  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.939312D-01
+ Vector    6  Occ=2.000000D+00  E=-6.939314D-01
               MO Center= -2.9D-01, -5.9D-01,  3.9D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.509902   1 C  s                30     -0.414988   6 C  s         
-     1     -0.166106   1 C  s                 2      0.156662   1 C  s         
-    12     -0.150957   2 C  px        
+     6      0.509902   1 C  s                30     -0.414983   6 C  s         
+     1     -0.166107   1 C  s                 2      0.156662   1 C  s         
+    12     -0.150963   2 C  px               25      0.134734   6 C  s         
+    26     -0.126576   6 C  s                21      0.101295   4 H  s         
+    19      0.095332   3 H  s                23      0.093670   5 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.768753D-01
+ Vector    7  Occ=2.000000D+00  E=-6.768802D-01
               MO Center=  1.5D-01,  4.4D-01, -1.5D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.418974  10 C  s                30     -0.324578   6 C  s         
-     6     -0.224777   1 C  s                13      0.202331   2 C  py        
-    41      0.176877  10 C  s                40     -0.168330  10 C  s         
+    45      0.418966  10 C  s                30     -0.324584   6 C  s         
+     6     -0.224776   1 C  s                13      0.202339   2 C  py        
+    41      0.176876  10 C  s                40     -0.168328  10 C  s         
+    25      0.105669   6 C  s                26     -0.101584   6 C  s         
+    49      0.100051  11 H  s                15      0.098039   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.186540D-01
+ Vector    8  Occ=2.000000D+00  E=-5.186566D-01
               MO Center=  1.1D-01,  3.6D-01,  2.6D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.467732   2 C  s                45     -0.268022  10 C  s         
-    30     -0.220566   6 C  s                43     -0.204809  10 C  py        
-     6     -0.181616   1 C  s                27     -0.158079   6 C  px        
-     3      0.150987   1 C  px        
+    15      0.467734   2 C  s                45     -0.268026  10 C  s         
+    30     -0.220573   6 C  s                43     -0.204813  10 C  py        
+     6     -0.181623   1 C  s                27     -0.158073   6 C  px        
+     3      0.150982   1 C  px               11      0.134916   2 C  s         
+    10     -0.132087   2 C  s                51     -0.124526  12 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.536082D-01
+ Vector    9  Occ=2.000000D+00  E=-4.536106D-01
               MO Center=  2.6D-01, -1.1D-01,  4.6D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.204227  10 C  px               29      0.186514   6 C  pz        
-    34      0.170205   7 H  s                12     -0.164946   2 C  px        
+    42     -0.204232  10 C  px               29      0.186507   6 C  pz        
+    34      0.170194   7 H  s                12     -0.164948   2 C  px        
+     4      0.143661   1 C  py               28     -0.142583   6 C  py        
+    33      0.137440   6 C  pz               35      0.132361   7 H  s         
+    46     -0.126760  10 C  px               16     -0.123622   2 C  px        
 
- Vector   10  Occ=2.000000D+00  E=-4.469810D-01
+ Vector   10  Occ=2.000000D+00  E=-4.469835D-01
               MO Center=  7.7D-02,  2.3D-01,  5.5D-03, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.234925   2 C  py               43     -0.235042  10 C  py        
-    27      0.197992   6 C  px                3     -0.179678   1 C  px        
-    17      0.165226   2 C  py               45     -0.150363  10 C  s         
+    13      0.234936   2 C  py               43     -0.235055  10 C  py        
+    27      0.197973   6 C  px                3     -0.179690   1 C  px        
+    17      0.165237   2 C  py               45     -0.150366  10 C  s         
+    36      0.149024   8 H  s                21      0.136997   4 H  s         
+    31      0.135009   6 C  px               47     -0.130012  10 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.380255D-01
-              MO Center=  7.6D-03, -2.4D-01, -2.3D-02, r^2= 3.3D+00
+ Vector   11  Occ=2.000000D+00  E=-4.380284D-01
+              MO Center=  7.7D-03, -2.4D-01, -2.3D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.211432   6 C  pz                5      0.183098   1 C  pz        
-    42      0.182112  10 C  px               33      0.156301   6 C  pz        
-    38     -0.153613   9 H  s         
+    29      0.211442   6 C  pz                5      0.183084   1 C  pz        
+    42      0.182107  10 C  px               33      0.156308   6 C  pz        
+    38     -0.153609   9 H  s                23      0.149036   5 H  s         
+    39     -0.141006   9 H  s                 9      0.132040   1 C  pz        
+    24      0.129338   5 H  s                12      0.126727   2 C  px        
 
- Vector   12  Occ=2.000000D+00  E=-3.932934D-01
+ Vector   12  Occ=2.000000D+00  E=-3.932941D-01
               MO Center= -4.8D-01, -8.4D-01, -2.4D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.310058   1 C  pz                9      0.245080   1 C  pz        
-    29     -0.215618   6 C  pz               19     -0.204163   3 H  s         
-    20     -0.185977   3 H  s                33     -0.180765   6 C  pz        
+     5      0.310062   1 C  pz                9      0.245085   1 C  pz        
+    29     -0.215613   6 C  pz               19     -0.204167   3 H  s         
+    20     -0.185980   3 H  s                33     -0.180763   6 C  pz        
+    23      0.142847   5 H  s                34     -0.139551   7 H  s         
+    24      0.126633   5 H  s                38      0.121155   9 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.695480D-01
+ Vector   13  Occ=2.000000D+00  E=-3.695473D-01
               MO Center= -5.9D-01, -1.4D-01,  1.3D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.266256   1 C  py                8      0.212706   1 C  py        
-    21      0.210631   4 H  s                22      0.199364   4 H  s         
-    27     -0.170177   6 C  px               42      0.168276  10 C  px        
-     3     -0.150889   1 C  px        
+     4      0.266277   1 C  py                8      0.212724   1 C  py        
+    21      0.210628   4 H  s                22      0.199360   4 H  s         
+    27     -0.170151   6 C  px               42      0.168280  10 C  px        
+     3     -0.150867   1 C  px               23     -0.135003   5 H  s         
+    24     -0.130756   5 H  s                 7     -0.125721   1 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.514709D-01
+ Vector   14  Occ=2.000000D+00  E=-3.514730D-01
               MO Center=  5.2D-01, -3.2D-01, -2.0D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28     -0.239609   6 C  py               13      0.234021   2 C  py        
-    43     -0.202557  10 C  py               32     -0.197846   6 C  py        
-    37     -0.186756   8 H  s                36     -0.177905   8 H  s         
-     3     -0.167690   1 C  px        
+    28     -0.239619   6 C  py               13      0.234001   2 C  py        
+    43     -0.202535  10 C  py               32     -0.197855   6 C  py        
+    37     -0.186778   8 H  s                36     -0.177926   8 H  s         
+     3     -0.167705   1 C  px               17      0.146391   2 C  py        
+     4     -0.144077   1 C  py               39      0.134001   9 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.337588D-01
+ Vector   15  Occ=2.000000D+00  E=-3.337610D-01
               MO Center=  1.6D-01,  3.0D-01, -3.5D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.271469   2 C  px               28      0.207369   6 C  py        
-    42     -0.198851  10 C  px               16      0.194042   2 C  px        
-     3     -0.186443   1 C  px               27     -0.180070   6 C  px        
-    50      0.179866  11 H  s                46     -0.167164  10 C  px        
-    49      0.163761  11 H  s                32      0.158929   6 C  py        
+    12      0.271468   2 C  px               28      0.207378   6 C  py        
+    42     -0.198849  10 C  px               16      0.194046   2 C  px        
+     3     -0.186440   1 C  px               27     -0.180066   6 C  px        
+    50      0.179863  11 H  s                46     -0.167166  10 C  px        
+    49      0.163760  11 H  s                32      0.158935   6 C  py        
 
- Vector   16  Occ=2.000000D+00  E=-2.363734D-01
+ Vector   16  Occ=2.000000D+00  E=-2.363806D-01
               MO Center=  6.4D-02,  6.1D-01, -7.8D-02, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.377988  10 C  pz               44      0.347878  10 C  pz        
-    18      0.315025   2 C  pz               14      0.303965   2 C  pz        
-    39      0.153471   9 H  s         
+    48      0.377980  10 C  pz               44      0.347875  10 C  pz        
+    18      0.315028   2 C  pz               14      0.303972   2 C  pz        
+    39      0.153468   9 H  s                20      0.125533   3 H  s         
+    24     -0.112859   5 H  s                29     -0.098780   6 C  pz        
+    38      0.098472   9 H  s                35     -0.096430   7 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 4.031598D-02
+ Vector   17  Occ=0.000000D+00  E= 4.031143D-02
               MO Center=  5.2D-03,  5.4D-01, -6.2D-02, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.643655   2 C  pz               48     -0.639309  10 C  pz        
-    14      0.381584   2 C  pz               44     -0.334385  10 C  pz        
-    20      0.319813   3 H  s                39      0.260553   9 H  s         
-    35     -0.241353   7 H  s                24     -0.226643   5 H  s         
+    18      0.643656   2 C  pz               48     -0.639319  10 C  pz        
+    14      0.381588   2 C  pz               44     -0.334391  10 C  pz        
+    20      0.319786   3 H  s                39      0.260504   9 H  s         
+    35     -0.241366   7 H  s                24     -0.226654   5 H  s         
+     9      0.120962   1 C  pz               45      0.089035  10 C  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.138463D-01
+ Vector   18  Occ=0.000000D+00  E= 1.138479D-01
               MO Center=  2.6D-01, -6.9D-01, -1.9D-01, r^2= 5.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.305123   6 C  s                 6      1.086273   1 C  s         
-    39     -0.917001   9 H  s                35     -0.658582   7 H  s         
-    20     -0.636158   3 H  s                24     -0.610421   5 H  s         
-    45      0.542179  10 C  s                37     -0.507845   8 H  s         
-    22     -0.479602   4 H  s                52     -0.416580  12 H  s         
+    30      1.305131   6 C  s                 6      1.086286   1 C  s         
+    39     -0.916984   9 H  s                35     -0.658606   7 H  s         
+    20     -0.636191   3 H  s                24     -0.610411   5 H  s         
+    45      0.542189  10 C  s                37     -0.507851   8 H  s         
+    22     -0.479599   4 H  s                52     -0.416578  12 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.476312D-01
+ Vector   19  Occ=0.000000D+00  E= 1.476308D-01
               MO Center=  3.5D-01, -2.2D-02, -1.1D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.938226   8 H  s                22      0.920096   4 H  s         
-    39     -0.756014   9 H  s                32     -0.676322   6 C  py        
-    52      0.584453  12 H  s                47     -0.511161  10 C  py        
-     8     -0.506393   1 C  py                6     -0.489962   1 C  s         
-    31     -0.485361   6 C  px               45     -0.468275  10 C  s         
+    37      0.938248   8 H  s                22      0.920088   4 H  s         
+    39     -0.755955   9 H  s                32     -0.676342   6 C  py        
+    52      0.584463  12 H  s                47     -0.511169  10 C  py        
+     8     -0.506411   1 C  py                6     -0.489912   1 C  s         
+    31     -0.485363   6 C  px               45     -0.468262  10 C  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.697259D-01
+ Vector   20  Occ=0.000000D+00  E= 1.697245D-01
               MO Center= -2.7D-01,  6.9D-01,  1.2D-01, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.025913  11 H  s                52     -0.886406  12 H  s         
-    46      0.831998  10 C  px               22      0.745706   4 H  s         
-     7      0.694768   1 C  px               24     -0.550584   5 H  s         
-    37     -0.490181   8 H  s                31      0.460679   6 C  px        
-     6      0.384825   1 C  s                16      0.338349   2 C  px        
+    50      1.025915  11 H  s                52     -0.886396  12 H  s         
+    46      0.831983  10 C  px               22      0.745691   4 H  s         
+     7      0.694774   1 C  px               24     -0.550569   5 H  s         
+    37     -0.490137   8 H  s                31      0.460666   6 C  px        
+     6      0.384875   1 C  s                16      0.338381   2 C  px        
 
- Vector   21  Occ=0.000000D+00  E= 1.804664D-01
-              MO Center= -2.4D-01, -9.5D-01,  3.7D-02, r^2= 5.3D+00
+ Vector   21  Occ=0.000000D+00  E= 1.804678D-01
+              MO Center= -2.4D-01, -9.5D-01,  3.8D-02, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.647259   1 C  s                24     -1.238085   5 H  s         
-    30     -1.149580   6 C  s                39      0.866654   9 H  s         
-    37      0.774151   8 H  s                20     -0.763969   3 H  s         
-    33      0.509620   6 C  pz                8     -0.507002   1 C  py        
-    22     -0.373109   4 H  s                 9      0.236349   1 C  pz        
+     6      1.647367   1 C  s                24     -1.238066   5 H  s         
+    30     -1.149755   6 C  s                39      0.866599   9 H  s         
+    37      0.774174   8 H  s                20     -0.763977   3 H  s         
+     8     -0.506930   1 C  py               33      0.509457   6 C  pz        
+    22     -0.373247   4 H  s                 9      0.236343   1 C  pz        
 
- Vector   22  Occ=0.000000D+00  E= 1.891847D-01
-              MO Center=  2.0D-01, -7.9D-01,  9.7D-02, r^2= 5.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.891831D-01
+              MO Center=  2.0D-01, -7.9D-01,  9.6D-02, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.330815   7 H  s                33     -1.003866   6 C  pz        
-     6      0.921784   1 C  s                20     -0.815008   3 H  s         
-    39     -0.632705   9 H  s                22     -0.623613   4 H  s         
-    45     -0.599178  10 C  s                 9     -0.585660   1 C  pz        
-    30     -0.521000   6 C  s                18      0.440087   2 C  pz        
+    35      1.330775   7 H  s                33     -1.003975   6 C  pz        
+     6      0.921530   1 C  s                20     -0.814949   3 H  s         
+    39     -0.632920   9 H  s                22     -0.623501   4 H  s         
+    45     -0.599135  10 C  s                 9     -0.585711   1 C  pz        
+    30     -0.520785   6 C  s                18      0.440107   2 C  pz        
 
- Vector   23  Occ=0.000000D+00  E= 1.983647D-01
+ Vector   23  Occ=0.000000D+00  E= 1.983651D-01
               MO Center=  4.6D-01,  1.0D+00,  1.1D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.775628  10 C  s                30     -1.148572   6 C  s         
-    52     -1.106043  12 H  s                50     -1.021082  11 H  s         
-    37      0.788639   8 H  s                35      0.605815   7 H  s         
-     6     -0.559103   1 C  s                17     -0.469068   2 C  py        
-    22      0.432064   4 H  s                47      0.380630  10 C  py        
+    45      1.775653  10 C  s                30     -1.148508   6 C  s         
+    52     -1.106045  12 H  s                50     -1.021111  11 H  s         
+    37      0.788631   8 H  s                35      0.605769   7 H  s         
+     6     -0.559231   1 C  s                17     -0.469100   2 C  py        
+    22      0.432068   4 H  s                47      0.380644  10 C  py        
 
- Vector   24  Occ=0.000000D+00  E= 2.087479D-01
+ Vector   24  Occ=0.000000D+00  E= 2.087493D-01
               MO Center= -7.6D-01, -1.1D+00, -1.3D-01, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.396536   3 H  s                 9      1.191466   1 C  pz        
-    24     -0.966213   5 H  s                35      0.666358   7 H  s         
-    39     -0.624288   9 H  s                33     -0.577494   6 C  pz        
-    22     -0.448077   4 H  s                15      0.439525   2 C  s         
-    30     -0.413153   6 C  s                 5      0.308909   1 C  pz        
+    20      1.396566   3 H  s                 9      1.191467   1 C  pz        
+    24     -0.966187   5 H  s                35      0.666306   7 H  s         
+    39     -0.624403   9 H  s                33     -0.577545   6 C  pz        
+    22     -0.448022   4 H  s                15      0.439598   2 C  s         
+    30     -0.412967   6 C  s                 5      0.308905   1 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.365902D-01
-              MO Center= -9.7D-02,  2.3D-01,  1.7D-01, r^2= 6.1D+00
+ Vector   25  Occ=0.000000D+00  E= 2.365887D-01
+              MO Center= -9.8D-02,  2.3D-01,  1.7D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.088371   4 H  s                37     -0.966284   8 H  s         
-     8     -0.884532   1 C  py               50     -0.835156  11 H  s         
-    32      0.807976   6 C  py               35      0.729223   7 H  s         
-    52      0.714241  12 H  s                46     -0.642134  10 C  px        
-    24     -0.628026   5 H  s                30      0.520105   6 C  s         
+    22      1.088428   4 H  s                37     -0.966262   8 H  s         
+     8     -0.884565   1 C  py               50     -0.835162  11 H  s         
+    32      0.807951   6 C  py               35      0.729114   7 H  s         
+    52      0.714211  12 H  s                46     -0.642114  10 C  px        
+    24     -0.628006   5 H  s                30      0.520177   6 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.588200D-01
+ Vector   26  Occ=0.000000D+00  E= 2.588167D-01
               MO Center= -1.3D-01, -3.5D-01,  3.8D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.930883   2 C  s                30     -1.108388   6 C  s         
-     6     -1.061818   1 C  s                 7     -1.057732   1 C  px        
-    31      1.057943   6 C  px               45     -0.766028  10 C  s         
-    17     -0.665940   2 C  py                8     -0.494571   1 C  py        
-    47      0.382364  10 C  py               50      0.355375  11 H  s         
+    15      2.930858   2 C  s                30     -1.108396   6 C  s         
+     6     -1.061786   1 C  s                 7     -1.057707   1 C  px        
+    31      1.057944   6 C  px               45     -0.766055  10 C  s         
+    17     -0.665931   2 C  py                8     -0.494590   1 C  py        
+    47      0.382355  10 C  py               50      0.355374  11 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.481397D-01
+ Vector   27  Occ=0.000000D+00  E= 3.481365D-01
               MO Center=  2.0D-01,  1.3D-01, -1.4D-02, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.446197   2 C  px               46     -1.472849  10 C  px        
-    30     -1.458423   6 C  s                 6      1.135579   1 C  s         
-    52      1.103805  12 H  s                50     -1.095681  11 H  s         
-    31      1.061330   6 C  px               32     -1.031572   6 C  py        
-     7      0.966202   1 C  px                8      0.859989   1 C  py        
+    16      2.446150   2 C  px               46     -1.472877  10 C  px        
+    30     -1.458366   6 C  s                 6      1.135574   1 C  s         
+    52      1.103841  12 H  s                50     -1.095721  11 H  s         
+    31      1.061284   6 C  px               32     -1.031529   6 C  py        
+     7      0.966205   1 C  px                8      0.859986   1 C  py        
 
- Vector   28  Occ=0.000000D+00  E= 4.401858D-01
+ Vector   28  Occ=0.000000D+00  E= 4.401844D-01
               MO Center=  8.4D-02,  1.1D+00, -4.9D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.133374   2 C  py               45     -2.882096  10 C  s         
-    47      2.894381  10 C  py               15      2.281786   2 C  s         
-    31     -0.990142   6 C  px                7      0.818140   1 C  px        
-    37      0.693643   8 H  s                22      0.642453   4 H  s         
-    30      0.503486   6 C  s                 8     -0.499812   1 C  py        
+    17      3.133370   2 C  py               45     -2.882122  10 C  s         
+    47      2.894406  10 C  py               15      2.281844   2 C  s         
+    31     -0.990122   6 C  px                7      0.818141   1 C  px        
+    37      0.693625   8 H  s                22      0.642447   4 H  s         
+    30      0.503469   6 C  s                 8     -0.499806   1 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.465116D-01
+ Vector   29  Occ=0.000000D+00  E= 6.465124D-01
               MO Center= -4.3D-02, -6.4D-01,  3.6D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.654304   6 C  px                7     -0.542763   1 C  px        
-     8      0.480427   1 C  py               27     -0.479234   6 C  px        
-     3      0.447491   1 C  px               15      0.366736   2 C  s         
-    21     -0.368544   4 H  s                36     -0.347044   8 H  s         
-     4     -0.301815   1 C  py               32      0.302266   6 C  py        
+    31      0.654286   6 C  px                7     -0.542706   1 C  px        
+     8      0.480444   1 C  py               27     -0.479227   6 C  px        
+     3      0.447473   1 C  px               15      0.366741   2 C  s         
+    21     -0.368542   4 H  s                36     -0.347041   8 H  s         
+     4     -0.301827   1 C  py               32      0.302242   6 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.888206D-01
+              MO Center= -3.1D-01, -9.9D-02, -6.7D-03, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.676248  10 C  px                8      0.664288   1 C  py        
+    32     -0.653848   6 C  py                7      0.638528   1 C  px        
+     4     -0.448991   1 C  py                3     -0.435864   1 C  px        
+    28      0.434688   6 C  py               16      0.392617   2 C  px        
+    42      0.367895  10 C  px               17      0.360725   2 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.107946D-01
+              MO Center= -7.5D-02,  3.5D-01,  1.3D-03, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.690765   1 C  pz               44     -0.636032  10 C  pz        
+    48      0.604229  10 C  pz               14     -0.498541   2 C  pz        
+    31      0.471704   6 C  px               33      0.437430   6 C  pz        
+    17     -0.412396   2 C  py                5     -0.378866   1 C  pz        
+    19      0.278143   3 H  s                15      0.235924   2 C  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.193049D-01
+              MO Center=  1.4D-01, -2.0D-01,  5.9D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.954626   2 C  py                7      0.851520   1 C  px        
+    31     -0.781301   6 C  px               15     -0.600734   2 C  s         
+    28     -0.479605   6 C  py               43      0.479074  10 C  py        
+     3     -0.470808   1 C  px               45     -0.469388  10 C  s         
+    27      0.465703   6 C  px               32      0.448901   6 C  py        
+
+ Vector   33  Occ=0.000000D+00  E= 7.709332D-01
+              MO Center=  1.9D-01, -3.3D-01,  9.4D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.129686   6 C  pz                9     -0.855653   1 C  pz        
+    29     -0.658372   6 C  pz                5      0.488252   1 C  pz        
+    17     -0.391620   2 C  py               48      0.377115  10 C  pz        
+    44     -0.322898  10 C  pz               19     -0.317422   3 H  s         
+    23      0.315230   5 H  s                31      0.289368   6 C  px        
+
+ Vector   34  Occ=0.000000D+00  E= 8.249311D-01
+              MO Center=  1.7D-01,  4.1D-01,  5.2D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.014964   2 C  py               45     -0.789383  10 C  s         
+    48      0.726251  10 C  pz               44     -0.700432  10 C  pz        
+     8     -0.583353   1 C  py               33     -0.568590   6 C  pz        
+    31     -0.479115   6 C  px               30      0.430115   6 C  s         
+    32     -0.392896   6 C  py               14      0.334064   2 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.377408D-01
+              MO Center=  5.1D-01,  6.3D-02,  5.7D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.843474   2 C  px               17      0.762766   2 C  py        
+    45     -0.706203  10 C  s                12     -0.613751   2 C  px        
+     7      0.605039   1 C  px               32     -0.567521   6 C  py        
+     6      0.472674   1 C  s                36     -0.435050   8 H  s         
+    43      0.404205  10 C  py               18      0.398314   2 C  pz        
+
+ Vector   36  Occ=0.000000D+00  E= 8.571672D-01
+              MO Center=  1.4D-01,  9.9D-01,  5.4D-02, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.684858  10 C  py               16      0.644062   2 C  px        
+    51     -0.642477  12 H  s                 7      0.541209   1 C  px        
+    13     -0.456963   2 C  py               49     -0.437412  11 H  s         
+    43     -0.434574  10 C  py               12     -0.401470   2 C  px        
+    17      0.386263   2 C  py                8      0.323930   1 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.711369D-01
+              MO Center= -4.8D-01,  2.1D-01,  7.5D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.353059   2 C  py               18      0.861711   2 C  pz        
+    31     -0.820340   6 C  px                8     -0.695620   1 C  py        
+     9     -0.673735   1 C  pz               16     -0.662566   2 C  px        
+    30      0.642174   6 C  s                45     -0.610862  10 C  s         
+    14     -0.525867   2 C  pz               49     -0.457542  11 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.272661D-01
+              MO Center= -1.0D-01, -3.0D-01, -1.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.335219   6 C  pz                9      1.226458   1 C  pz        
+    18     -1.142704   2 C  pz               17      0.912442   2 C  py        
+     8     -0.724847   1 C  py               24     -0.656797   5 H  s         
+    45     -0.649759  10 C  s                35     -0.585974   7 H  s         
+    39      0.587753   9 H  s                29     -0.581340   6 C  pz        
+
+ Vector   39  Occ=0.000000D+00  E= 9.874974D-01
+              MO Center=  1.8D-02, -8.2D-01, -1.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.273364   2 C  py               45     -0.902417  10 C  s         
+     8     -0.721778   1 C  py               35     -0.719414   7 H  s         
+    38      0.600102   9 H  s                32     -0.545752   6 C  py        
+     7      0.522952   1 C  px               24     -0.499236   5 H  s         
+    37      0.497648   8 H  s                19      0.461048   3 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.918522D-01
+              MO Center=  2.8D-01, -1.7D-02, -5.5D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.386547   2 C  px               32     -1.246895   6 C  py        
+     8      1.124453   1 C  py               37      0.906754   8 H  s         
+    46     -0.838532  10 C  px               52      0.771832  12 H  s         
+    30     -0.721985   6 C  s                 6      0.713713   1 C  s         
+    22     -0.664198   4 H  s                50     -0.606503  11 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.037412D+00
+              MO Center=  1.4D-01, -8.4D-01, -8.4D-02, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.796955   9 H  s                20      0.633505   3 H  s         
+    35     -0.625753   7 H  s                18      0.619307   2 C  pz        
+    38     -0.577193   9 H  s                34      0.547011   7 H  s         
+    23      0.479261   5 H  s                19     -0.453376   3 H  s         
+     8      0.433413   1 C  py               29     -0.410496   6 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.057925D+00
+              MO Center=  1.6D-01,  9.9D-01, -3.1D-04, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.812363  10 C  px               52     -1.322590  12 H  s         
+    50      1.275587  11 H  s                42     -0.897116  10 C  px        
+     8      0.635793   1 C  py               32     -0.634538   6 C  py        
+    37      0.627217   8 H  s                24      0.545048   5 H  s         
+    35     -0.522480   7 H  s                16     -0.454245   2 C  px        
+
+ Vector   43  Occ=0.000000D+00  E= 1.079658D+00
+              MO Center= -4.1D-01, -1.0D+00, -3.4D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.113141   3 H  s                39     -0.927925   9 H  s         
+    24     -0.850617   5 H  s                19     -0.752560   3 H  s         
+     9      0.634334   1 C  pz               33     -0.621903   6 C  pz        
+    38      0.566115   9 H  s                 5     -0.517082   1 C  pz        
+    35      0.517987   7 H  s                17     -0.503368   2 C  py        
+
+ Vector   44  Occ=0.000000D+00  E= 1.085944D+00
+              MO Center= -5.1D-01, -4.7D-01,  2.8D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      0.801064   4 H  s                46     -0.727561  10 C  px        
+    22     -0.631577   4 H  s                24      0.609001   5 H  s         
+    23     -0.563204   5 H  s                34      0.524939   7 H  s         
+    36     -0.491419   8 H  s                16     -0.469421   2 C  px        
+    32      0.438677   6 C  py               35     -0.418059   7 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.121757D+00
+              MO Center= -3.5D-01,  8.1D-02,  4.8D-02, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.083481   4 H  s                21     -0.747617   4 H  s         
+    47      0.710461  10 C  py               50     -0.678753  11 H  s         
+    36     -0.648810   8 H  s                 7      0.613649   1 C  px        
+    37      0.557105   8 H  s                52     -0.492884  12 H  s         
+     3     -0.487464   1 C  px                6     -0.477235   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.138790D+00
+              MO Center=  6.7D-01, -2.5D-01,  8.2D-02, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.399811   2 C  py               31     -1.301849   6 C  px        
+    37      1.045972   8 H  s                47      1.000064  10 C  py        
+    35      0.699731   7 H  s                45     -0.573994  10 C  s         
+    52     -0.574408  12 H  s                34     -0.545556   7 H  s         
+     6      0.528606   1 C  s                22     -0.493250   4 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.177394D+00
+              MO Center= -6.7D-02, -1.3D-01, -4.8D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.027191   2 C  py               45     -1.577980  10 C  s         
+    47      1.401052  10 C  py               30      1.064615   6 C  s         
+     7      0.998570   1 C  px               13     -0.734483   2 C  py        
+    50     -0.584130  11 H  s                15      0.572457   2 C  s         
+    52     -0.541285  12 H  s                23     -0.484338   5 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.431644D+00
+              MO Center=  1.3D-02,  5.3D-01, -2.1D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      2.392522  10 C  s                41     -1.278329  10 C  s         
+    17     -1.027582   2 C  py               11     -0.931212   2 C  s         
+    15      0.904403   2 C  s                50     -0.661860  11 H  s         
+    52     -0.601874  12 H  s                 6      0.563924   1 C  s         
+     2     -0.552325   1 C  s                26     -0.492900   6 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.509149D+00
+              MO Center= -8.3D-03,  7.2D-01, -6.4D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      4.177838   2 C  px               46     -2.800007  10 C  px        
+    30     -1.740096   6 C  s                 6      1.415359   1 C  s         
+    12     -0.823589   2 C  px               32     -0.820925   6 C  py        
+     8      0.797066   1 C  py               50     -0.749331  11 H  s         
+    52      0.691253  12 H  s                51      0.671854  12 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.758366D+00
+              MO Center=  4.6D-02,  3.4D-01, -3.8D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      3.498234  10 C  s                 6     -2.164260   1 C  s         
+    30     -1.847923   6 C  s                17     -1.815670   2 C  py        
+    15     -1.501920   2 C  s                41     -1.269453  10 C  s         
+    47     -1.148095  10 C  py                2      1.019992   1 C  s         
+    26      0.980200   6 C  s                11      0.658880   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.889861D+00
+              MO Center=  1.9D-01,  2.7D-02,  5.6D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.187698   2 C  s                30     -2.938081   6 C  s         
+    45     -2.549869  10 C  s                 6     -2.079065   1 C  s         
+    11     -1.656352   2 C  s                26      1.037614   6 C  s         
+    47      0.807027  10 C  py               32     -0.786028   6 C  py        
+     2      0.739882   1 C  s                37      0.534721   8 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.053496D+00
+              MO Center= -1.4D-01, -6.9D-01,  2.0D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.428977   1 C  s                30     -3.884404   6 C  s         
+    16      3.030570   2 C  px                2     -1.561277   1 C  s         
+    26      1.436058   6 C  s                46     -0.968492  10 C  px        
+     7      0.831757   1 C  px               31      0.721671   6 C  px        
+    32     -0.714066   6 C  py               20     -0.507570   3 H  s         
 
 
  center of mass
  --------------
- x =   0.02045526 y =   0.01188755 z =   0.01072870
+ x =   0.02045351 y =   0.01188783 z =   0.01072001
 
  moments of inertia (a.u.)
  ------------------
-         194.818149196179          -3.957579052960          14.145668243543
-          -3.957579052960         214.161535307586           6.610784935954
-          14.145668243543           6.610784935954         382.062011182505
+         194.818339249866          -3.957826110509          14.145929517441
+          -3.957826110509         214.160686351895           6.609784551237
+          14.145929517441           6.609784551237         382.061316687556
 
      Multipole analysis of the density
      ---------------------------------
@@ -17342,19 +25454,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.019828     -0.247768     -0.247768      0.475708
-     1   0 1 0     -0.197695      0.323642      0.323642     -0.844979
-     1   0 0 1      0.017045     -0.119858     -0.119858      0.256761
+     1   1 0 0     -0.019834     -0.247749     -0.247749      0.475664
+     1   0 1 0     -0.197642      0.323665      0.323665     -0.844971
+     1   0 0 1      0.017034     -0.119753     -0.119753      0.256540
 
-     2   2 0 0    -18.902849    -75.094509    -75.094509    131.286168
-     2   1 1 0      0.201696     -1.361451     -1.361451      2.924599
-     2   1 0 1     -0.042954      4.578201      4.578201     -9.199356
-     2   0 2 0    -19.594076    -68.098612    -68.098612    116.603149
-     2   0 1 1     -0.150696      1.859331      1.859331     -3.869358
-     2   0 0 2    -20.622010    -16.760175    -16.760175     12.898340
+     2   2 0 0    -18.902682    -75.094184    -75.094184    131.285687
+     2   1 1 0      0.201723     -1.361520     -1.361520      2.924763
+     2   1 0 1     -0.042984      4.578222      4.578222     -9.199429
+     2   0 2 0    -19.593760    -68.098448    -68.098448    116.603136
+     2   0 1 1     -0.150724      1.859091      1.859091     -3.868906
+     2   0 0 2    -20.621926    -16.760152    -16.760152     12.898379
 
 
- Parallel integral file used      21 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -17375,28 +25548,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.430887  -1.245329   0.236177   -0.002946  -0.002314  -0.002961
-   2 C       0.043023   0.184299   0.029042    0.015124  -0.022973  -0.020834
-   3 H      -2.771385  -2.353128  -1.465257    0.000446   0.003599   0.005265
-   4 H      -4.016607   0.034914   0.501593    0.002811  -0.003231   0.000084
-   5 H      -2.385887  -2.559572   1.824125   -0.000526   0.002956  -0.003553
-   6 C       2.358149  -1.376080  -0.096741    0.002777   0.001391   0.040829
-   7 H       2.522647  -2.694122   1.482710    0.002129   0.010018   0.009480
-   8 H       4.080393  -0.245904  -0.231659    0.000322  -0.002160  -0.002206
-   9 H       1.948099  -2.097052  -2.088735   -0.024181   0.021637  -0.024162
-  10 C       0.141816   2.692112  -0.110909   -0.000803  -0.006170  -0.007842
-  11 H      -1.508804   3.861609   0.146185    0.005230  -0.002395   0.005939
-  12 H       1.934644   3.678266  -0.257611   -0.000383  -0.000359  -0.000038
+   1 C      -2.430883  -1.245332   0.236167   -0.002942  -0.002315  -0.002965
+   2 C       0.043015   0.184309   0.029016    0.015121  -0.022959  -0.020836
+   3 H      -2.771386  -2.353133  -1.465255    0.000446   0.003600   0.005267
+   4 H      -4.016603   0.034911   0.501591    0.002811  -0.003231   0.000084
+   5 H      -2.385883  -2.559569   1.824128   -0.000528   0.002954  -0.003551
+   6 C       2.358139  -1.376086  -0.096767    0.002770   0.001390   0.040813
+   7 H       2.522649  -2.694108   1.482743    0.002132   0.010012   0.009489
+   8 H       4.080394  -0.245907  -0.231660    0.000326  -0.002159  -0.002205
+   9 H       1.948092  -2.097045  -2.088727   -0.024179   0.021641  -0.024156
+  10 C       0.141821   2.692113  -0.110891   -0.000802  -0.006178  -0.007839
+  11 H      -1.508795   3.861599   0.146183    0.005233  -0.002396   0.005938
+  12 H       1.934641   3.678262  -0.257608   -0.000386  -0.000359  -0.000039
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     2
- neb: final energy  -156.35852037202568     
+ neb: final energy  -156.35852061319861     
  neb: running bead                     3
 
                                  NWChem DFT Module
@@ -17406,6 +25579,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -17422,9 +25605,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -17453,7 +25636,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -17465,316 +25648,573 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    106.8
-   Time prior to 1st pass:    106.8
+   Time after variat. SCF:     20.2
+   Time prior to 1st pass:     20.2
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215997
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.942D+05 #integrals = 8.836D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1151894
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3125097939 -2.77D+02  2.19D-04  1.03D-04   108.1
- d= 0,ls=0.0,diis     2   -156.3125292857 -1.95D-05  4.65D-05  2.56D-06   108.4
- d= 0,ls=0.0,diis     3   -156.3125292051  8.06D-08  3.20D-05  3.69D-06   108.7
- d= 0,ls=0.0,diis     4   -156.3125296593 -4.54D-07  9.61D-06  2.16D-07   109.1
- d= 0,ls=0.0,diis     5   -156.3125296878 -2.85D-08  2.33D-06  2.38D-08   109.4
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3125296908 -2.98D-09  4.59D-07  3.97D-10   109.7
- d= 0,ls=0.0,diis     7   -156.3125296908 -5.28D-11  2.50D-07  5.71D-11   109.9
+ d= 0,ls=0.0,diis     1   -156.3125113548 -2.77D+02  2.19D-04  1.03D-04    20.3
+ d= 0,ls=0.0,diis     2   -156.3125308205 -1.95D-05  4.75D-05  2.64D-06    20.3
+ d= 0,ls=0.0,diis     3   -156.3125307070  1.14D-07  3.31D-05  4.02D-06    20.3
+ d= 0,ls=0.0,diis     4   -156.3125312043 -4.97D-07  9.63D-06  2.18D-07    20.4
 
 
-         Total DFT energy =     -156.312529690804
-      One electron energy =     -448.012014684936
-           Coulomb energy =      195.266493776560
-    Exchange-Corr. energy =      -24.597925338759
- Nuclear repulsion energy =      121.030916556331
+         Total DFT energy =     -156.312531204301
+      One electron energy =     -448.011739763591
+           Coulomb energy =      195.265943383448
+    Exchange-Corr. energy =      -24.597903655061
+ Nuclear repulsion energy =      121.031168830904
 
- Numeric. integr. density =       31.999984345782
+ Numeric. integr. density =       31.999984341608
 
-     Total iterative time =      3.1s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
+ Vector    1  Occ=2.000000D+00  E=-1.012847D+01
+              MO Center=  1.1D-01,  2.0D-02,  2.9D-02, r^2= 1.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.956724   2 C  s                25     -0.237972   6 C  s         
+    11      0.108122   2 C  s                15     -0.099094   2 C  s         
+    30      0.036941   6 C  s                45      0.031066  10 C  s         
+    26     -0.027639   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.012722D+01
+              MO Center=  1.2D+00, -6.8D-01,  3.4D-02, r^2= 1.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.956938   6 C  s                10      0.237793   2 C  s         
+    26      0.108152   6 C  s                30     -0.084361   6 C  s         
+    11      0.026093   2 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011168D+01
+              MO Center= -1.3D+00, -6.8D-01,  1.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.985936   1 C  s                 2      0.112709   1 C  s         
+     6     -0.095870   1 C  s         
+
  Vector    4  Occ=2.000000D+00  E=-1.008711D+01
               MO Center=  9.2D-02,  1.4D+00, -1.4D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985404  10 C  s         
+    40      0.985404  10 C  s                41      0.106820  10 C  s         
+    45     -0.081775  10 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.218396D-01
+ Vector    5  Occ=2.000000D+00  E=-8.218528D-01
               MO Center=  1.6D-01, -7.4D-02, -1.9D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.354667   2 C  s                30      0.261657   6 C  s         
-     6      0.198275   1 C  s                11      0.169533   2 C  s         
-    10     -0.166176   2 C  s                45      0.163946  10 C  s         
+    15      0.354691   2 C  s                30      0.261625   6 C  s         
+     6      0.198262   1 C  s                11      0.169543   2 C  s         
+    10     -0.166183   2 C  s                45      0.163955  10 C  s         
+    25     -0.114129   6 C  s                26      0.113048   6 C  s         
+    41      0.100036  10 C  s                 2      0.090676   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.981730D-01
+ Vector    6  Occ=2.000000D+00  E=-6.981742D-01
               MO Center= -4.8D-01, -5.9D-01,  8.2D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.538142   1 C  s                30     -0.362360   6 C  s         
-     1     -0.176044   1 C  s                 2      0.166258   1 C  s         
-    12     -0.157657   2 C  px        
+     6      0.538156   1 C  s                30     -0.362317   6 C  s         
+     1     -0.176050   1 C  s                 2      0.166263   1 C  s         
+    12     -0.157665   2 C  px               25      0.119618   6 C  s         
+    26     -0.113622   6 C  s                21      0.106473   4 H  s         
+    19      0.102620   3 H  s                23      0.099965   5 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.732958D-01
+ Vector    7  Occ=2.000000D+00  E=-6.733057D-01
               MO Center=  2.3D-01,  4.8D-01, -1.4D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.421949  10 C  s                30     -0.336380   6 C  s         
-    13      0.208119   2 C  py               41      0.179033  10 C  s         
-    40     -0.171538  10 C  s                 6     -0.169548   1 C  s         
+    45      0.421933  10 C  s                30     -0.336419   6 C  s         
+    13      0.208136   2 C  py               41      0.179030  10 C  s         
+    40     -0.171534  10 C  s                 6     -0.169494   1 C  s         
+    25      0.110486   6 C  s                26     -0.107599   6 C  s         
+    49      0.104071  11 H  s                15      0.100738   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.223480D-01
+ Vector    8  Occ=2.000000D+00  E=-5.223508D-01
               MO Center=  3.2D-01,  1.2D-01,  7.2D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.460535   2 C  s                30     -0.261287   6 C  s         
-    45     -0.253211  10 C  s                27     -0.183425   6 C  px        
-     6     -0.176446   1 C  s                43     -0.172704  10 C  py        
+    15      0.460545   2 C  s                30     -0.261311   6 C  s         
+    45     -0.253211  10 C  s                27     -0.183403   6 C  px        
+     6     -0.176459   1 C  s                43     -0.172717  10 C  py        
+     3      0.145640   1 C  px               10     -0.122706   2 C  s         
+    11      0.121336   2 C  s                36     -0.117618   8 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.663097D-01
+ Vector    9  Occ=2.000000D+00  E=-4.663130D-01
               MO Center=  3.2D-01, -3.7D-01,  3.7D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.213224   6 C  pz               34      0.174947   7 H  s         
-    33      0.160415   6 C  pz               12     -0.156142   2 C  px        
-    42     -0.155088  10 C  px               28     -0.153095   6 C  py        
+    29      0.213217   6 C  pz               34      0.174929   7 H  s         
+    33      0.160409   6 C  pz               12     -0.156152   2 C  px        
+    42     -0.155103  10 C  px               28     -0.153045   6 C  py        
+    35      0.127330   7 H  s                 4      0.123079   1 C  py        
+    16     -0.120392   2 C  px               14      0.117183   2 C  pz        
 
- Vector   10  Occ=2.000000D+00  E=-4.499822D-01
-              MO Center=  1.1D-01,  2.8D-01,  2.1D-02, r^2= 3.3D+00
+ Vector   10  Occ=2.000000D+00  E=-4.499863D-01
+              MO Center=  1.1D-01,  2.9D-01,  2.1D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.240869  10 C  py               13      0.229051   2 C  py        
-    27      0.203277   6 C  px               45     -0.180808  10 C  s         
-    17      0.169669   2 C  py        
+    43     -0.240898  10 C  py               13      0.229090   2 C  py        
+    27      0.203261   6 C  px               45     -0.180819  10 C  s         
+    17      0.169708   2 C  py                3     -0.146829   1 C  px        
+    36      0.144222   8 H  s                 4      0.140204   1 C  py        
+    31      0.133012   6 C  px               21      0.131796   4 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.319429D-01
+ Vector   11  Occ=2.000000D+00  E=-4.319502D-01
               MO Center= -3.1D-01, -7.5D-02,  2.4D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.222938   1 C  pz               42      0.195427  10 C  px        
-     9      0.164549   1 C  pz               23      0.165102   5 H  s         
+     5      0.222910   1 C  pz               42      0.195451  10 C  px        
+     9      0.164528   1 C  pz               23      0.165100   5 H  s         
+    12      0.145699   2 C  px               24      0.141262   5 H  s         
+    49     -0.132405  11 H  s                46      0.128791  10 C  px        
+    39     -0.124066   9 H  s                29      0.119096   6 C  pz        
 
- Vector   12  Occ=2.000000D+00  E=-3.948132D-01
+ Vector   12  Occ=2.000000D+00  E=-3.948174D-01
               MO Center= -4.6D-01, -4.9D-01, -7.4D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.270173   1 C  pz                9      0.214547   1 C  pz        
-    19     -0.201094   3 H  s                29     -0.190792   6 C  pz        
-    20     -0.182425   3 H  s                33     -0.169118   6 C  pz        
+     5      0.270185   1 C  pz                9      0.214559   1 C  pz        
+    19     -0.201104   3 H  s                29     -0.190788   6 C  pz        
+    20     -0.182431   3 H  s                33     -0.169116   6 C  pz        
+    34     -0.128557   7 H  s                43      0.125933  10 C  py        
+     4      0.112829   1 C  py               38      0.109932   9 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.715256D-01
+ Vector   13  Occ=2.000000D+00  E=-3.715235D-01
               MO Center= -5.2D-01, -2.4D-01,  1.8D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.241539   1 C  py               21      0.212058   4 H  s         
-    22      0.200105   4 H  s                 8      0.194881   1 C  py        
-    27     -0.189700   6 C  px                3     -0.186039   1 C  px        
-     7     -0.153010   1 C  px               42      0.152531  10 C  px        
+     4      0.241573   1 C  py               21      0.212038   4 H  s         
+    22      0.200084   4 H  s                 8      0.194910   1 C  py        
+    27     -0.189658   6 C  px                3     -0.185979   1 C  px        
+     7     -0.152966   1 C  px               42      0.152566  10 C  px        
+    23     -0.146240   5 H  s                24     -0.139145   5 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.474085D-01
+ Vector   14  Occ=2.000000D+00  E=-3.474147D-01
               MO Center=  1.7D-01,  3.2D-02,  2.0D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.221045   1 C  px               12     -0.192326   2 C  px        
-    13     -0.181744   2 C  py               52      0.174127  12 H  s         
-    37      0.172404   8 H  s                 7      0.168305   1 C  px        
-     4      0.165931   1 C  py               42      0.157706  10 C  px        
-    27      0.154031   6 C  px        
+     3      0.221079   1 C  px               12     -0.192367   2 C  px        
+    13     -0.181700   2 C  py               52      0.174103  12 H  s         
+    37      0.172443   8 H  s                 7      0.168331   1 C  px        
+     4      0.165883   1 C  py               42      0.157693  10 C  px        
+    27      0.154099   6 C  px               36      0.147853   8 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.298635D-01
+ Vector   15  Occ=2.000000D+00  E=-3.298646D-01
               MO Center=  4.1D-01, -3.8D-02, -7.9D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.273414   6 C  py               32      0.212614   6 C  py        
-    12      0.190446   2 C  px               39     -0.186272   9 H  s         
-    50      0.156843  11 H  s         
+    28      0.273433   6 C  py               32      0.212632   6 C  py        
+    12      0.190432   2 C  px               39     -0.186277   9 H  s         
+    50      0.156830  11 H  s                42     -0.146427  10 C  px        
+    16      0.144450   2 C  px               49      0.140607  11 H  s         
+    35     -0.130940   7 H  s                14      0.129622   2 C  pz        
 
- Vector   16  Occ=2.000000D+00  E=-2.182970D-01
+ Vector   16  Occ=2.000000D+00  E=-2.183104D-01
               MO Center=  2.0D-01,  5.4D-01, -1.8D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.383679  10 C  pz               44      0.345027  10 C  pz        
-    18      0.300504   2 C  pz               14      0.266078   2 C  pz        
-    39      0.213324   9 H  s         
+    48      0.383662  10 C  pz               44      0.345018  10 C  pz        
+    18      0.300503   2 C  pz               14      0.266085   2 C  pz        
+    39      0.213333   9 H  s                33     -0.145903   6 C  pz        
+    29     -0.138213   6 C  pz               38      0.117552   9 H  s         
+    20      0.115751   3 H  s                32     -0.111525   6 C  py        
 
- Vector   17  Occ=0.000000D+00  E= 4.213779D-02
+ Vector   17  Occ=0.000000D+00  E= 4.213007D-02
               MO Center=  1.7D-03,  4.6D-01, -1.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.669464   2 C  pz               48     -0.618627  10 C  pz        
-    14      0.384209   2 C  pz               20      0.385624   3 H  s         
-    39      0.360097   9 H  s                44     -0.312644  10 C  pz        
-    35     -0.207701   7 H  s                24     -0.177214   5 H  s         
-    45      0.166234  10 C  s         
+    18      0.669477   2 C  pz               48     -0.618663  10 C  pz        
+    14      0.384222   2 C  pz               20      0.385547   3 H  s         
+    39      0.359858   9 H  s                44     -0.312666  10 C  pz        
+    35     -0.207777   7 H  s                24     -0.177272   5 H  s         
+    45      0.166231  10 C  s                 9      0.137859   1 C  pz        
 
- Vector   18  Occ=0.000000D+00  E= 7.256722D-02
+ Vector   18  Occ=0.000000D+00  E= 7.257107D-02
               MO Center=  8.4D-01, -8.7D-01, -5.8D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.139319   9 H  s                30     -1.012721   6 C  s         
-    33      0.517923   6 C  pz               35      0.494684   7 H  s         
-     6     -0.431182   1 C  s                32      0.422195   6 C  py        
-    20      0.321280   3 H  s                24      0.309664   5 H  s         
-    45     -0.259628  10 C  s                 8      0.214672   1 C  py        
+    39      1.139401   9 H  s                30     -1.012754   6 C  s         
+    33      0.517882   6 C  pz               35      0.494698   7 H  s         
+     6     -0.431240   1 C  s                32      0.422208   6 C  py        
+    20      0.321424   3 H  s                24      0.309641   5 H  s         
+    45     -0.259612  10 C  s                 8      0.214711   1 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.364302D-01
+ Vector   19  Occ=0.000000D+00  E= 1.364314D-01
               MO Center=  1.0D-01,  1.7D-01,  5.9D-02, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.249453   1 C  s                37     -1.011743   8 H  s         
-    22     -0.952823   4 H  s                52     -0.672071  12 H  s         
-    45      0.586533  10 C  s                30      0.558929   6 C  s         
-    31      0.558403   6 C  px               47      0.528661  10 C  py        
-    50     -0.470778  11 H  s                24     -0.456951   5 H  s         
+     6      1.249456   1 C  s                37     -1.011729   8 H  s         
+    22     -0.952884   4 H  s                52     -0.672098  12 H  s         
+    45      0.586551  10 C  s                30      0.558827   6 C  s         
+    31      0.558392   6 C  px               47      0.528680  10 C  py        
+    50     -0.470796  11 H  s                24     -0.456910   5 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.701016D-01
+ Vector   20  Occ=0.000000D+00  E= 1.701008D-01
               MO Center=  4.5D-01, -1.4D-01,  1.7D-01, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.943899   7 H  s                37     -0.858474   8 H  s         
-    33     -0.710206   6 C  pz               50      0.702271  11 H  s         
-    52     -0.632636  12 H  s                46      0.586696  10 C  px        
-    24      0.574872   5 H  s                 7      0.506246   1 C  px        
-     6     -0.502996   1 C  s                32      0.464578   6 C  py        
+    35      0.943756   7 H  s                37     -0.858257   8 H  s         
+    33     -0.710091   6 C  pz               50      0.702807  11 H  s         
+    52     -0.632957  12 H  s                46      0.587038  10 C  px        
+    24      0.574002   5 H  s                 7      0.506661   1 C  px        
+     6     -0.502332   1 C  s                32      0.464334   6 C  py        
 
- Vector   21  Occ=0.000000D+00  E= 1.720896D-01
+ Vector   21  Occ=0.000000D+00  E= 1.720870D-01
               MO Center= -8.7D-01, -3.2D-01,  3.8D-01, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.271559   5 H  s                22     -0.848897   4 H  s         
-     8      0.735878   1 C  py               50     -0.729246  11 H  s         
-     6     -0.715978   1 C  s                 7     -0.585049   1 C  px        
-    46     -0.542175  10 C  px               52      0.540471  12 H  s         
-    39     -0.355442   9 H  s                33     -0.328217   6 C  pz        
+    24      1.271958   5 H  s                22     -0.848576   4 H  s         
+     8      0.736102   1 C  py               50     -0.728742  11 H  s         
+     6     -0.716479   1 C  s                 7     -0.584705   1 C  px        
+    46     -0.541769  10 C  px               52      0.540083  12 H  s         
+    39     -0.355804   9 H  s                33     -0.328697   6 C  pz        
 
- Vector   22  Occ=0.000000D+00  E= 1.847813D-01
-              MO Center=  2.7D-02, -8.6D-01,  1.6D-01, r^2= 5.6D+00
+ Vector   22  Occ=0.000000D+00  E= 1.847785D-01
+              MO Center=  2.8D-02, -8.6D-01,  1.6D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.620112   1 C  s                35      1.248746   7 H  s         
-    30     -1.151987   6 C  s                20     -1.002462   3 H  s         
-    22     -0.666662   4 H  s                33     -0.656918   6 C  pz        
-    37      0.560663   8 H  s                24     -0.441130   5 H  s         
-    45     -0.389435  10 C  s                31     -0.331640   6 C  px        
+     6      1.620091   1 C  s                35      1.248611   7 H  s         
+    30     -1.151886   6 C  s                20     -1.002527   3 H  s         
+    22     -0.666656   4 H  s                33     -0.656902   6 C  pz        
+    37      0.560765   8 H  s                24     -0.441109   5 H  s         
+    45     -0.389483  10 C  s                31     -0.331726   6 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.019029D-01
+ Vector   23  Occ=0.000000D+00  E= 2.019035D-01
               MO Center=  5.6D-01,  1.1D+00,  3.4D-02, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.823077  10 C  s                30     -1.258987   6 C  s         
-    52     -1.180264  12 H  s                50     -1.047544  11 H  s         
-    37      0.792946   8 H  s                 6     -0.569777   1 C  s         
-    35      0.562626   7 H  s                17     -0.509541   2 C  py        
-    47      0.436421  10 C  py               15      0.348045   2 C  s         
+    45      1.823031  10 C  s                30     -1.259077   6 C  s         
+    52     -1.180199  12 H  s                50     -1.047548  11 H  s         
+    37      0.793004   8 H  s                 6     -0.569819   1 C  s         
+    35      0.562683   7 H  s                17     -0.509584   2 C  py        
+    47      0.436419  10 C  py               15      0.348185   2 C  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.102050D-01
+ Vector   24  Occ=0.000000D+00  E= 2.102046D-01
               MO Center= -1.1D+00, -8.9D-01, -1.7D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.484839   3 H  s                 9      1.267063   1 C  pz        
-    24     -0.922024   5 H  s                22     -0.714571   4 H  s         
-    15      0.610302   2 C  s                30     -0.508319   6 C  s         
-    45     -0.471401  10 C  s                35      0.375256   7 H  s         
-    18     -0.357829   2 C  pz                5      0.329653   1 C  pz        
+    20      1.484816   3 H  s                 9      1.267058   1 C  pz        
+    24     -0.922049   5 H  s                22     -0.714547   4 H  s         
+    15      0.610368   2 C  s                30     -0.508155   6 C  s         
+    45     -0.471695  10 C  s                35      0.375249   7 H  s         
+    18     -0.357805   2 C  pz                5      0.329646   1 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.409669D-01
+ Vector   25  Occ=0.000000D+00  E= 2.409640D-01
               MO Center= -7.5D-02,  2.5D-01,  2.1D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.004050   4 H  s                50     -0.914992  11 H  s         
-    37     -0.906656   8 H  s                 8     -0.867075   1 C  py        
-    35      0.837373   7 H  s                32      0.781338   6 C  py        
-    52      0.762985  12 H  s                46     -0.700767  10 C  px        
-    24     -0.691898   5 H  s                 6     -0.561113   1 C  s         
+    22      1.004135   4 H  s                50     -0.914964  11 H  s         
+    37     -0.906677   8 H  s                 8     -0.867133   1 C  py        
+    35      0.837244   7 H  s                32      0.781298   6 C  py        
+    52      0.762934  12 H  s                46     -0.700709  10 C  px        
+    24     -0.691832   5 H  s                 6     -0.561249   1 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.642469D-01
+ Vector   26  Occ=0.000000D+00  E= 2.642414D-01
               MO Center= -3.0D-01, -2.8D-01,  1.2D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.940062   2 C  s                 6     -1.127344   1 C  s         
-     7     -1.128702   1 C  px               31      1.010437   6 C  px        
-    30     -0.987414   6 C  s                45     -0.771014  10 C  s         
-    17     -0.650112   2 C  py               50      0.562135  11 H  s         
-     8     -0.511656   1 C  py               46      0.375858  10 C  px        
+    15      2.940001   2 C  s                 6     -1.127276   1 C  s         
+     7     -1.128668   1 C  px               31      1.010414   6 C  px        
+    30     -0.987415   6 C  s                45     -0.771067  10 C  s         
+    17     -0.650091   2 C  py               50      0.562231  11 H  s         
+     8     -0.511662   1 C  py               46      0.375907  10 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.559091D-01
+ Vector   27  Occ=0.000000D+00  E= 3.559041D-01
               MO Center=  3.8D-01,  3.9D-02, -1.9D-02, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.545383   2 C  px               30     -1.729521   6 C  s         
-    46     -1.416019  10 C  px               31      1.228066   6 C  px        
-    32     -1.167397   6 C  py                6      1.095839   1 C  s         
-    52      1.053428  12 H  s                15      1.040800   2 C  s         
-    50     -1.033310  11 H  s                 7      0.916660   1 C  px        
+    16      2.545297   2 C  px               30     -1.729439   6 C  s         
+    46     -1.416080  10 C  px               31      1.228006   6 C  px        
+    32     -1.167321   6 C  py                6      1.095812   1 C  s         
+    52      1.053503  12 H  s                15      1.040710   2 C  s         
+    50     -1.033393  11 H  s                 7      0.916641   1 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 4.393356D-01
+ Vector   28  Occ=0.000000D+00  E= 4.393333D-01
               MO Center=  1.3D-01,  1.1D+00, -1.1D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.139066   2 C  py               45     -2.846696  10 C  s         
-    47      2.832628  10 C  py               15      2.131229   2 C  s         
-    31     -1.110331   6 C  px                7      0.778070   1 C  px        
-    37      0.750322   8 H  s                22      0.624448   4 H  s         
-    30      0.616567   6 C  s                 8     -0.537059   1 C  py        
+    17      3.139088   2 C  py               45     -2.846781  10 C  s         
+    47      2.832713  10 C  py               15      2.131384   2 C  s         
+    31     -1.110288   6 C  px                7      0.778084   1 C  px        
+    37      0.750292   8 H  s                22      0.624436   4 H  s         
+    30      0.616514   6 C  s                 8     -0.537046   1 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.444552D-01
+ Vector   29  Occ=0.000000D+00  E= 6.444579D-01
               MO Center= -1.1D-01, -6.6D-01,  7.7D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.645588   6 C  px                7     -0.530843   1 C  px        
-     8      0.496851   1 C  py               27     -0.494707   6 C  px        
-     3      0.440434   1 C  px               21     -0.382480   4 H  s         
-    15      0.349354   2 C  s                36     -0.313700   8 H  s         
-     4     -0.310100   1 C  py               43      0.288205  10 C  py        
+    31      0.645535   6 C  px                7     -0.530730   1 C  px        
+     8      0.496903   1 C  py               27     -0.494700   6 C  px        
+     3      0.440397   1 C  px               21     -0.382482   4 H  s         
+    15      0.349378   2 C  s                36     -0.313691   8 H  s         
+     4     -0.310133   1 C  py               43      0.288217  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.836915D-01
+              MO Center= -4.2D-01, -1.3D-01, -3.5D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.675344   1 C  px               32     -0.602176   6 C  py        
+    46     -0.578615  10 C  px                8      0.551245   1 C  py        
+    17      0.503309   2 C  py                3     -0.464850   1 C  px        
+    28      0.418879   6 C  py                4     -0.416404   1 C  py        
+     9     -0.404264   1 C  pz               42      0.357419  10 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.188497D-01
+              MO Center= -5.3D-01,  8.9D-02,  1.7D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.730560   1 C  pz                7      0.591045   1 C  px        
+    44     -0.545213  10 C  pz               48      0.484113  10 C  pz        
+    14     -0.437490   2 C  pz                5     -0.402732   1 C  pz        
+     8      0.394697   1 C  py               19      0.382058   3 H  s         
+    17      0.367703   2 C  py                3     -0.347680   1 C  px        
+
+ Vector   32  Occ=0.000000D+00  E= 7.260384D-01
+              MO Center=  5.3D-01, -1.5D-01, -4.6D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.887957   2 C  py               31     -0.863988   6 C  px        
+     7      0.581552   1 C  px               15     -0.559732   2 C  s         
+    32      0.539922   6 C  py               28     -0.514546   6 C  py        
+    27      0.473205   6 C  px               45     -0.470286  10 C  s         
+    43      0.461718  10 C  py                9     -0.389889   1 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.786452D-01
+              MO Center=  4.7D-01, -1.0D-01,  2.4D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.075315   6 C  pz               17     -0.732290   2 C  py        
+    29     -0.667552   6 C  pz               48      0.602003  10 C  pz        
+     9     -0.554991   1 C  pz               44     -0.477228  10 C  pz        
+    45      0.427304  10 C  s                31      0.422228   6 C  px        
+    18     -0.409855   2 C  pz                5      0.320687   1 C  pz        
+
+ Vector   34  Occ=0.000000D+00  E= 8.065195D-01
+              MO Center=  2.3D-01, -1.3D-01, -6.4D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.419176   2 C  py               45     -0.909112  10 C  s         
+     8     -0.825447   1 C  py                9     -0.658673   1 C  pz        
+    30      0.571172   6 C  s                46      0.496204  10 C  px        
+     6      0.459290   1 C  s                38     -0.432362   9 H  s         
+    43      0.414664  10 C  py               44     -0.392917  10 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.208198D-01
+              MO Center=  6.6D-01,  1.7D-01,  5.7D-02, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.734497   6 C  pz               48     -0.703555  10 C  pz        
+    39      0.659834   9 H  s                44      0.586220  10 C  pz        
+    18      0.547297   2 C  pz               31      0.526527   6 C  px        
+    29     -0.455147   6 C  pz               14     -0.425232   2 C  pz        
+    34     -0.402994   7 H  s                12     -0.286438   2 C  px        
+
+ Vector   36  Occ=0.000000D+00  E= 8.614794D-01
+              MO Center= -1.6D-01,  7.6D-01,  2.9D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.939495   2 C  px               17     -0.769354   2 C  py        
+    31      0.682216   6 C  px               49      0.641280  11 H  s         
+    47     -0.567126  10 C  py               13      0.469850   2 C  py        
+    12     -0.442397   2 C  px               30     -0.424201   6 C  s         
+     7      0.421536   1 C  px               51      0.423438  12 H  s         
+
+ Vector   37  Occ=0.000000D+00  E= 8.673909D-01
+              MO Center= -4.8D-02,  3.6D-01,  5.5D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.013804   2 C  px                7      0.721128   1 C  px        
+    47      0.606184  10 C  py               12     -0.531283   2 C  px        
+    51     -0.515841  12 H  s                 8      0.489937   1 C  py        
+    31      0.403768   6 C  px               43     -0.398283  10 C  py        
+    18     -0.391170   2 C  pz               39     -0.391982   9 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.126655D-01
+              MO Center= -1.8D-01, -3.7D-01, -1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.230445   1 C  pz               18     -1.165680   2 C  pz        
+    33      1.003799   6 C  pz               17      0.989010   2 C  py        
+     8     -0.784086   1 C  py               16     -0.784464   2 C  px        
+    24     -0.681684   5 H  s                45     -0.683095  10 C  s         
+    39      0.661789   9 H  s                30      0.628778   6 C  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.821713D-01
+              MO Center=  8.6D-01, -2.3D-02, -2.0D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32     -1.175082   6 C  py               16      1.133678   2 C  px        
+    37      1.045299   8 H  s                46     -0.960125  10 C  px        
+    52      0.823274  12 H  s                 6      0.763017   1 C  s         
+    39     -0.649060   9 H  s                18     -0.612269   2 C  pz        
+    35     -0.613095   7 H  s                33      0.561416   6 C  pz        
+
+ Vector   40  Occ=0.000000D+00  E= 1.002289D+00
+              MO Center= -6.8D-01, -6.1D-01, -2.3D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.426666   1 C  py               22     -0.948471   4 H  s         
+    17     -0.915535   2 C  py               20      0.800834   3 H  s         
+     4     -0.731764   1 C  py                7     -0.733155   1 C  px        
+    45      0.692927  10 C  s                30     -0.680718   6 C  s         
+    38     -0.539777   9 H  s                19     -0.510407   3 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.023074D+00
+              MO Center=  4.8D-01, -5.3D-01,  3.6D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.063444   7 H  s                32      0.754367   6 C  py        
+    34     -0.758104   7 H  s                16     -0.667412   2 C  px        
+    17     -0.632326   2 C  py               50      0.547213  11 H  s         
+    33     -0.533561   6 C  pz                6     -0.530424   1 C  s         
+    46      0.524712  10 C  px               18     -0.519207   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.063800D+00
+              MO Center=  1.1D-01,  4.8D-01,  6.5D-02, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.502442  10 C  px               52     -1.194898  12 H  s         
+    50      1.075714  11 H  s                24      0.798273   5 H  s         
+    35     -0.756673   7 H  s                42     -0.754821  10 C  px        
+    37      0.732921   8 H  s                32     -0.631267   6 C  py        
+     8      0.519597   1 C  py               31     -0.464840   6 C  px        
+
+ Vector   43  Occ=0.000000D+00  E= 1.077964D+00
+              MO Center= -7.2D-01, -5.7D-01, -2.0D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.136442   3 H  s                24     -0.858171   5 H  s         
+    19     -0.732865   3 H  s                46      0.711500  10 C  px        
+    23      0.625717   5 H  s                52     -0.626138  12 H  s         
+    50      0.608863  11 H  s                39     -0.602058   9 H  s         
+     9      0.580977   1 C  pz                5     -0.542120   1 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.090395D+00
+              MO Center= -9.5D-01, -3.9D-01,  1.6D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      0.899205   4 H  s                22     -0.743894   4 H  s         
+    46     -0.727303  10 C  px               32      0.562932   6 C  py        
+    23     -0.522552   5 H  s                16     -0.464538   2 C  px        
+    24      0.434457   5 H  s                31      0.427528   6 C  px        
+     8     -0.376429   1 C  py               19     -0.372733   3 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.135721D+00
+              MO Center= -6.6D-01, -7.4D-01,  3.1D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.050996   4 H  s                31      1.049731   6 C  px        
+     7      0.842276   1 C  px               17     -0.754566   2 C  py        
+    34      0.642881   7 H  s                21     -0.626247   4 H  s         
+     6     -0.615843   1 C  s                 3     -0.586686   1 C  px        
+    35     -0.589514   7 H  s                24      0.586131   5 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.139093D+00
+              MO Center=  8.3D-01,  5.8D-01, -4.1D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.440595  10 C  py               17      1.293437   2 C  py        
+    50     -0.960914  11 H  s                37      0.943136   8 H  s         
+    31     -0.869353   6 C  px               52     -0.777464  12 H  s         
+    36     -0.710541   8 H  s                32      0.630800   6 C  py        
+    43     -0.627522  10 C  py               35      0.602420   7 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.211470D+00
+              MO Center=  4.8D-01, -2.2D-01, -1.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.210203   2 C  py               45     -1.849262  10 C  s         
+    47      1.191128  10 C  py               30      1.178392   6 C  s         
+    15      0.808880   2 C  s                 7      0.771157   1 C  px        
+     6      0.753892   1 C  s                13     -0.732855   2 C  py        
+    32     -0.708230   6 C  py               36      0.556477   8 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.453574D+00
+              MO Center= -7.6D-02,  5.0D-01, -6.5D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      2.654629  10 C  s                17     -1.285094   2 C  py        
+    41     -1.286430  10 C  s                11     -0.874535   2 C  s         
+    15      0.697933   2 C  s                52     -0.690694  12 H  s         
+     2     -0.640937   1 C  s                16     -0.634982   2 C  px        
+    50     -0.582809  11 H  s                 7     -0.541551   1 C  px        
+
+ Vector   49  Occ=0.000000D+00  E= 1.492859D+00
+              MO Center=  1.0D-02,  7.6D-01, -1.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      4.236921   2 C  px               46     -2.712513  10 C  px        
+    30     -2.335855   6 C  s                 6      1.614601   1 C  s         
+    50     -0.831722  11 H  s                12     -0.809434   2 C  px        
+     8      0.750603   1 C  py               32     -0.745834   6 C  py        
+    51      0.682612  12 H  s                49     -0.650303  11 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.769739D+00
+              MO Center=  2.4D-01, -5.5D-03, -1.5D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.604198   1 C  s                30      2.527355   6 C  s         
+    45     -2.323893  10 C  s                17      1.329462   2 C  py        
+    26     -1.312891   6 C  s                 2     -1.118182   1 C  s         
+    41      0.999809  10 C  s                47      0.829911  10 C  py        
+    37     -0.516821   8 H  s                22     -0.492176   4 H  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.836043D+00
+              MO Center=  3.9D-01,  2.1D-01,  7.0D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.049427   2 C  s                45     -3.375993  10 C  s         
+    30     -3.002435   6 C  s                11     -1.656899   2 C  s         
+    16      1.218077   2 C  px               17      1.072196   2 C  py        
+    47      1.062406  10 C  py               26      0.989415   6 C  s         
+    32     -0.870551   6 C  py               41      0.845781  10 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.044396D+00
+              MO Center= -4.4D-01, -6.1D-01,  1.7D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.701877   1 C  s                30     -2.567125   6 C  s         
+    16      2.417889   2 C  px               15     -1.954255   2 C  s         
+     2     -1.657134   1 C  s                26      1.106265   6 C  s         
+     7      0.867291   1 C  px               11      0.789809   2 C  s         
+    45      0.684894  10 C  s                32     -0.612033   6 C  py        
 
 
  center of mass
  --------------
- x =   0.03912300 y =  -0.02127883 z =   0.02077342
+ x =   0.03912000 y =  -0.02127767 z =   0.02075646
 
  moments of inertia (a.u.)
  ------------------
-         190.489779138993          -7.896719393531           9.263798792960
-          -7.896719393531         213.226546843179          16.390655398866
-           9.263798792960          16.390655398866         373.508612221660
+         190.489880191787          -7.897139861539           9.264383868556
+          -7.897139861539         213.224560447206          16.388719527890
+           9.264383868556          16.388719527890         373.507314683864
 
      Multipole analysis of the density
      ---------------------------------
@@ -17783,19 +26223,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.020769     -0.486263     -0.486263      0.951757
-     1   0 1 0     -0.247949      0.721405      0.721405     -1.690759
-     1   0 0 1      0.062493     -0.225210     -0.225210      0.512913
+     1   1 0 0     -0.020758     -0.486219     -0.486219      0.951680
+     1   0 1 0     -0.247837      0.721446      0.721446     -1.690730
+     1   0 0 1      0.062510     -0.224985     -0.224985      0.512481
 
-     2   2 0 0    -18.913111    -74.111983    -74.111983    129.310854
-     2   1 1 0      0.321073     -2.738950     -2.738950      5.798973
-     2   1 0 1      0.153466      3.202191      3.202191     -6.250917
-     2   0 2 0    -20.104892    -66.313848    -66.313848    112.522804
-     2   0 1 1     -0.376336      4.721423      4.721423     -9.819183
-     2   0 0 2    -20.575148    -17.381655    -17.381655     14.188163
+     2   2 0 0    -18.912756    -74.111331    -74.111331    129.309906
+     2   1 1 0      0.321129     -2.739066     -2.739066      5.799261
+     2   1 0 1      0.153501      3.202302      3.202302     -6.251103
+     2   0 2 0    -20.104335    -66.313569    -66.313569    112.522804
+     2   0 1 1     -0.376519      4.720886      4.720886     -9.818291
+     2   0 0 2    -20.575067    -17.381569    -17.381569     14.188071
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -17816,28 +26317,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.404791  -1.291232   0.251390   -0.004137  -0.003783  -0.005700
-   2 C       0.075888   0.124235   0.053868    0.033961  -0.047043  -0.036945
-   3 H      -2.793419  -2.314579  -1.477485    0.001004   0.005843   0.009215
-   4 H      -3.964827  -0.012866   0.597474    0.004721  -0.005724  -0.000325
-   5 H      -2.352888  -2.663377   1.775406   -0.000906   0.005460  -0.006055
-   6 C       2.363224  -1.367150   0.065838   -0.000475   0.002246   0.078043
-   7 H       2.497905  -2.742474   1.586959    0.003736   0.017121   0.015355
-   8 H       4.098232  -0.261273  -0.056510    0.001319  -0.003080  -0.003205
-   9 H       1.678374  -1.609574  -2.230840   -0.047485   0.042900  -0.046782
-  10 C       0.172990   2.619992  -0.262298   -0.000744  -0.009732  -0.014551
-  11 H      -1.435126   3.815519   0.063214    0.009691  -0.003536   0.011010
-  12 H       1.979641   3.582791  -0.398098   -0.000686  -0.000672  -0.000061
+   1 C      -2.404783  -1.291236   0.251371   -0.004131  -0.003784  -0.005707
+   2 C       0.075873   0.124256   0.053816    0.033954  -0.047013  -0.036952
+   3 H      -2.793421  -2.314590  -1.477483    0.001004   0.005845   0.009220
+   4 H      -3.964818  -0.012871   0.597471    0.004721  -0.005725  -0.000324
+   5 H      -2.352882  -2.663371   1.775413   -0.000909   0.005456  -0.006051
+   6 C       2.363205  -1.367164   0.065788   -0.000488   0.002248   0.078015
+   7 H       2.497909  -2.742446   1.587025    0.003742   0.017109   0.015372
+   8 H       4.098233  -0.261280  -0.056512    0.001327  -0.003077  -0.003202
+   9 H       1.678361  -1.609561  -2.230825   -0.047483   0.042904  -0.046775
+  10 C       0.173000   2.619995  -0.262262   -0.000744  -0.009747  -0.014543
+  11 H      -1.435108   3.815498   0.063210    0.009698  -0.003541   0.011008
+  12 H       1.979633   3.582782  -0.398091   -0.000691  -0.000673  -0.000062
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.11   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     3
- neb: final energy  -156.31252969080384     
+ neb: final energy  -156.31253120430060     
  neb: running bead                     4
 
                                  NWChem DFT Module
@@ -17847,6 +26348,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -17863,9 +26374,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -17894,7 +26405,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -17906,319 +26417,573 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-   Time after variat. SCF:    110.7
-   Time prior to 1st pass:    110.7
+   Time after variat. SCF:     20.6
+   Time prior to 1st pass:     20.6
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215997
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.958D+05 #integrals = 8.877D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1151894
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2452842606 -2.78D+02  2.76D-04  1.42D-04   111.2
- d= 0,ls=0.0,diis     2   -156.2453104675 -2.62D-05  1.06D-04  9.71D-06   111.5
- d= 0,ls=0.0,diis     3   -156.2453087079  1.76D-06  8.15D-05  2.27D-05   111.8
- d= 0,ls=0.0,diis     4   -156.2453118061 -3.10D-06  1.21D-05  2.01D-07   112.1
- d= 0,ls=0.0,diis     5   -156.2453118383 -3.22D-08  2.77D-06  2.66D-08   112.4
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2453118416 -3.30D-09  1.01D-06  1.61D-09   112.7
- d= 0,ls=0.0,diis     7   -156.2453118418 -2.58D-10  3.35D-07  9.42D-11   113.0
+ d= 0,ls=0.0,diis     1   -156.2452853756 -2.78D+02  2.76D-04  1.42D-04    20.7
+ d= 0,ls=0.0,diis     2   -156.2453115936 -2.62D-05  1.04D-04  9.40D-06    20.7
+ d= 0,ls=0.0,diis     3   -156.2453098789  1.71D-06  8.04D-05  2.21D-05    20.8
+ d= 0,ls=0.0,diis     4   -156.2453128884 -3.01D-06  1.20D-05  1.99D-07    20.8
+ d= 0,ls=0.0,diis     5   -156.2453129209 -3.25D-08  2.55D-06  2.19D-08    20.8
 
 
-         Total DFT energy =     -156.245311841846
-      One electron energy =     -448.722332204450
-           Coulomb energy =      195.603559869986
-    Exchange-Corr. energy =      -24.577813503323
- Nuclear repulsion energy =      121.451273995941
+         Total DFT energy =     -156.245312920932
+      One electron energy =     -448.722973493635
+           Coulomb energy =      195.603894855327
+    Exchange-Corr. energy =      -24.577818089256
+ Nuclear repulsion energy =      121.451583806632
 
- Numeric. integr. density =       32.000020474816
+ Numeric. integr. density =       32.000020479177
 
-     Total iterative time =      2.3s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
+ Vector    1  Occ=2.000000D+00  E=-1.013887D+01
+              MO Center=  1.2D+00, -7.1D-01,  1.2D-01, r^2= 5.6D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.979114   6 C  s                10     -0.115300   2 C  s         
+    26      0.109014   6 C  s                30     -0.085483   6 C  s         
+    15      0.025886   2 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.013652D+01
+              MO Center=  7.5D-02,  2.1D-02,  3.7D-02, r^2= 5.6D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.979431   2 C  s                25      0.115563   6 C  s         
+    11      0.112162   2 C  s                15     -0.100979   2 C  s         
+    45      0.031829  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011324D+01
+              MO Center= -1.3D+00, -7.1D-01,  1.4D-01, r^2= 3.0D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.986155   1 C  s                 2      0.112772   1 C  s         
+     6     -0.096043   1 C  s         
+
  Vector    4  Occ=2.000000D+00  E=-1.007556D+01
               MO Center=  1.1D-01,  1.3D+00, -2.2D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985499  10 C  s         
+    40      0.985499  10 C  s                41      0.107102  10 C  s         
+    45     -0.081940  10 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.325365D-01
+ Vector    5  Occ=2.000000D+00  E=-8.325387D-01
               MO Center=  2.1D-01, -1.2D-01, -1.6D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.395733   2 C  s                30      0.239561   6 C  s         
-     6      0.184883   1 C  s                10     -0.170486   2 C  s         
-    11      0.167879   2 C  s         
+    15      0.395731   2 C  s                30      0.239560   6 C  s         
+     6      0.184884   1 C  s                10     -0.170486   2 C  s         
+    11      0.167879   2 C  s                45      0.136072  10 C  s         
+    26      0.117670   6 C  s                25     -0.116041   6 C  s         
+    41      0.092620  10 C  s                 2      0.087651   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.022705D-01
+ Vector    6  Occ=2.000000D+00  E=-7.022720D-01
               MO Center= -5.8D-01, -6.0D-01,  1.1D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.548757   1 C  s                30     -0.317586   6 C  s         
-     1     -0.181366   1 C  s                 2      0.171942   1 C  s         
-    12     -0.162872   2 C  px        
+     6      0.548759   1 C  s                30     -0.317582   6 C  s         
+     1     -0.181366   1 C  s                 2      0.171943   1 C  s         
+    12     -0.162870   2 C  px               25      0.109554   6 C  s         
+    21      0.108898   4 H  s                19      0.107016   3 H  s         
+    26     -0.106886   6 C  s                23      0.103642   5 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.678811D-01
+ Vector    7  Occ=2.000000D+00  E=-6.678829D-01
               MO Center=  3.0D-01,  4.6D-01,  3.8D-03, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.416491  10 C  s                30     -0.345719   6 C  s         
-    13      0.210475   2 C  py               41      0.176498  10 C  s         
-    40     -0.170729  10 C  s         
+    45      0.416484  10 C  s                30     -0.345729   6 C  s         
+    13      0.210477   2 C  py               41      0.176498  10 C  s         
+    40     -0.170729  10 C  s                 6     -0.136382   1 C  s         
+    25      0.115339   6 C  s                26     -0.114911   6 C  s         
+    15      0.108013   2 C  s                49      0.104082  11 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.301758D-01
+ Vector    8  Occ=2.000000D+00  E=-5.301774D-01
               MO Center=  4.9D-01, -5.3D-02,  1.1D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.452918   2 C  s                30     -0.290749   6 C  s         
-    45     -0.261874  10 C  s                27     -0.195191   6 C  px        
-     6     -0.168661   1 C  s         
+    15      0.452910   2 C  s                30     -0.290751   6 C  s         
+    45     -0.261866  10 C  s                27     -0.195194   6 C  px        
+     6     -0.168663   1 C  s                43     -0.137990  10 C  py        
+     3      0.133441   1 C  px               34     -0.128900   7 H  s         
+    36     -0.124481   8 H  s                10     -0.110658   2 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.741269D-01
+ Vector    9  Occ=2.000000D+00  E=-4.741280D-01
               MO Center=  2.2D-01, -3.9D-01,  4.6D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29     -0.182387   6 C  pz               28      0.171424   6 C  py        
-    12      0.164339   2 C  px               34     -0.158273   7 H  s         
-     3     -0.151749   1 C  px        
+    29     -0.182392   6 C  pz               28      0.171407   6 C  py        
+    12      0.164341   2 C  px               34     -0.158268   7 H  s         
+     3     -0.151746   1 C  px               33     -0.139321   6 C  pz        
+    42      0.139745  10 C  px               16      0.134775   2 C  px        
+     6      0.132701   1 C  s                15     -0.126204   2 C  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.504012D-01
+ Vector   10  Occ=2.000000D+00  E=-4.504022D-01
               MO Center=  8.5D-02,  2.9D-01,  2.9D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.226666  10 C  py               13     -0.205494   2 C  py        
-    27     -0.202144   6 C  px               45      0.200392  10 C  s         
-     4     -0.188235   1 C  py               17     -0.155636   2 C  py        
+    43      0.226674  10 C  py               13     -0.205499   2 C  py        
+    27     -0.202144   6 C  px               45      0.200403  10 C  s         
+     4     -0.188221   1 C  py               17     -0.155642   2 C  py        
+    51      0.137955  12 H  s                 8     -0.132819   1 C  py        
+    36     -0.132421   8 H  s                31     -0.129983   6 C  px        
 
- Vector   11  Occ=2.000000D+00  E=-4.300275D-01
+ Vector   11  Occ=2.000000D+00  E=-4.300296D-01
               MO Center= -5.6D-01, -3.7D-01,  4.1D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.285109   1 C  pz                9      0.213892   1 C  pz        
-    23      0.162456   5 H  s         
+     5      0.285105   1 C  pz                9      0.213889   1 C  pz        
+    23      0.162460   5 H  s                19     -0.141317   3 H  s         
+    24      0.136993   5 H  s                14      0.132589   2 C  pz        
+    12      0.131725   2 C  px               42      0.131761  10 C  px        
+    20     -0.128309   3 H  s                28      0.122263   6 C  py        
 
- Vector   12  Occ=2.000000D+00  E=-3.874793D-01
-              MO Center= -2.7D-01, -1.9D-02, -7.9D-02, r^2= 3.5D+00
+ Vector   12  Occ=2.000000D+00  E=-3.874823D-01
+              MO Center= -2.7D-01, -2.0D-02, -7.9D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.204379  10 C  py               13     -0.180137   2 C  py        
-    29     -0.177512   6 C  pz                5      0.173704   1 C  pz        
-     4      0.161892   1 C  py               33     -0.161555   6 C  pz        
-    19     -0.159009   3 H  s                50      0.150613  11 H  s         
+    43      0.204372  10 C  py               13     -0.180126   2 C  py        
+    29     -0.177515   6 C  pz                5      0.173720   1 C  pz        
+     4      0.161899   1 C  py               33     -0.161559   6 C  pz        
+    19     -0.159019   3 H  s                50      0.150601  11 H  s         
+    49      0.148833  11 H  s                20     -0.146301   3 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.741848D-01
+ Vector   13  Occ=2.000000D+00  E=-3.741835D-01
               MO Center= -3.8D-01, -3.7D-01,  2.2D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.224527   1 C  px               27      0.212344   6 C  px        
-    21     -0.203086   4 H  s                 4     -0.199251   1 C  py        
-    22     -0.191098   4 H  s                 7      0.180272   1 C  px        
-     8     -0.163371   1 C  py               36      0.154415   8 H  s         
-    37      0.153193   8 H  s         
+     3      0.224518   1 C  px               27      0.212335   6 C  px        
+    21     -0.203084   4 H  s                 4     -0.199258   1 C  py        
+    22     -0.191095   4 H  s                 7      0.180265   1 C  px        
+     8     -0.163377   1 C  py               36      0.154411   8 H  s         
+    37      0.153190   8 H  s                23      0.146851   5 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.465569D-01
+ Vector   14  Occ=2.000000D+00  E=-3.465592D-01
               MO Center=  5.8D-02,  3.2D-01, -1.2D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.218881  10 C  px               52      0.206838  12 H  s         
-     3      0.200321   1 C  px               12     -0.185262   2 C  px        
-    51      0.182494  12 H  s                 4      0.175193   1 C  py        
-    46      0.175439  10 C  px               13     -0.159833   2 C  py        
-     7      0.153079   1 C  px        
+    42      0.218869  10 C  px               52      0.206824  12 H  s         
+     3      0.200326   1 C  px               12     -0.185252   2 C  px        
+    51      0.182484  12 H  s                 4      0.175183   1 C  py        
+    46      0.175431  10 C  px               13     -0.159838   2 C  py        
+     7      0.153081   1 C  px                8      0.137519   1 C  py        
 
- Vector   15  Occ=2.000000D+00  E=-3.359117D-01
+ Vector   15  Occ=2.000000D+00  E=-3.359093D-01
               MO Center=  3.0D-01, -1.5D-01, -1.0D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.254709   6 C  py               39     -0.209479   9 H  s         
-    32      0.195948   6 C  py               14      0.185216   2 C  pz        
-    18      0.161383   2 C  pz                5     -0.151948   1 C  pz        
+    28      0.254710   6 C  py               39     -0.209468   9 H  s         
+    32      0.195954   6 C  py               14      0.185212   2 C  pz        
+    18      0.161380   2 C  pz                5     -0.151932   1 C  pz        
+    12      0.146997   2 C  px               35     -0.140965   7 H  s         
+     9     -0.126335   1 C  pz               50      0.124104  11 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-1.875730D-01
+ Vector   16  Occ=2.000000D+00  E=-1.875749D-01
               MO Center=  3.7D-01,  4.6D-01, -2.6D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.410470  10 C  pz               44      0.347376  10 C  pz        
-    18      0.268170   2 C  pz               39      0.256733   9 H  s         
-    33     -0.245657   6 C  pz               14      0.203980   2 C  pz        
-    29     -0.179658   6 C  pz               32     -0.160467   6 C  py        
+    48      0.410462  10 C  pz               44      0.347373  10 C  pz        
+    18      0.268174   2 C  pz               39      0.256719   9 H  s         
+    33     -0.245660   6 C  pz               14      0.203985   2 C  pz        
+    29     -0.179662   6 C  pz               32     -0.160477   6 C  py        
+    28     -0.148263   6 C  py               15     -0.121652   2 C  s         
 
- Vector   17  Occ=0.000000D+00  E= 7.220498D-04
+ Vector   17  Occ=0.000000D+00  E= 7.240359D-04
               MO Center=  8.9D-01, -7.0D-01, -7.3D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.002767   9 H  s                30     -0.604352   6 C  s         
-    33      0.505319   6 C  pz               32      0.289626   6 C  py        
-    29      0.275309   6 C  pz               35      0.242031   7 H  s         
-    38      0.232880   9 H  s                20      0.187456   3 H  s         
-     6     -0.185365   1 C  s                28      0.151819   6 C  py        
+    39      1.002739   9 H  s                30     -0.604438   6 C  s         
+    33      0.505308   6 C  pz               32      0.289656   6 C  py        
+    29      0.275301   6 C  pz               35      0.242103   7 H  s         
+    38      0.232876   9 H  s                20      0.187417   3 H  s         
+     6     -0.185361   1 C  s                28      0.151832   6 C  py        
 
- Vector   18  Occ=0.000000D+00  E= 4.137557D-02
-              MO Center=  4.1D-02,  3.7D-01, -1.9D-01, r^2= 2.8D+00
+ Vector   18  Occ=0.000000D+00  E= 4.137954D-02
+              MO Center=  4.0D-02,  3.7D-01, -1.9D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.705385   2 C  pz               48     -0.578081  10 C  pz        
-    20      0.396879   3 H  s                14      0.383975   2 C  pz        
-    39      0.310820   9 H  s                44     -0.287379  10 C  pz        
-    30      0.283634   6 C  s                45      0.256142  10 C  s         
-    35     -0.245548   7 H  s                50     -0.163518  11 H  s         
+    18      0.705403   2 C  pz               48     -0.578096  10 C  pz        
+    20      0.396920   3 H  s                14      0.383980   2 C  pz        
+    39      0.311005   9 H  s                44     -0.287377  10 C  pz        
+    30      0.283553   6 C  s                45      0.256079  10 C  s         
+    35     -0.245523   7 H  s                50     -0.163484  11 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.334884D-01
+ Vector   19  Occ=0.000000D+00  E= 1.334891D-01
               MO Center=  6.2D-02, -7.5D-02,  1.8D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.399001   1 C  s                37     -0.974070   8 H  s         
-    22     -0.862708   4 H  s                30      0.788021   6 C  s         
-    24     -0.686878   5 H  s                52     -0.642422  12 H  s         
-    31      0.562171   6 C  px               45      0.534112  10 C  s         
-    20     -0.488210   3 H  s                47      0.490178  10 C  py        
+     6      1.398993   1 C  s                37     -0.974126   8 H  s         
+    22     -0.862703   4 H  s                30      0.788036   6 C  s         
+    24     -0.686881   5 H  s                52     -0.642403  12 H  s         
+    31      0.562196   6 C  px               45      0.534068  10 C  s         
+    20     -0.488194   3 H  s                47      0.490156  10 C  py        
 
- Vector   20  Occ=0.000000D+00  E= 1.639145D-01
+ Vector   20  Occ=0.000000D+00  E= 1.639111D-01
               MO Center=  4.8D-01, -8.0D-01,  4.6D-01, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.196706   7 H  s                24      0.889790   5 H  s         
-    37     -0.851195   8 H  s                 8      0.722186   1 C  py        
-    32      0.688761   6 C  py               33     -0.690028   6 C  pz        
-    52     -0.349147  12 H  s                20      0.335146   3 H  s         
-    22     -0.302148   4 H  s                39     -0.287869   9 H  s         
+    35      1.196757   7 H  s                24      0.889872   5 H  s         
+    37     -0.851104   8 H  s                 8      0.722204   1 C  py        
+    32      0.688757   6 C  py               33     -0.690091   6 C  pz        
+    52     -0.349025  12 H  s                20      0.335073   3 H  s         
+    22     -0.302262   4 H  s                39     -0.287916   9 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.731841D-01
+ Vector   21  Occ=0.000000D+00  E= 1.731844D-01
               MO Center= -8.4D-01,  2.6D-01,  2.5D-01, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.082219   4 H  s                50      0.901050  11 H  s         
-    24     -0.890337   5 H  s                 7      0.816686   1 C  px        
-    52     -0.696160  12 H  s                46      0.685538  10 C  px        
-     8     -0.532944   1 C  py               31      0.313369   6 C  px        
-    37     -0.271183   8 H  s                16      0.267991   2 C  px        
+    22      1.082191   4 H  s                50      0.901072  11 H  s         
+    24     -0.890233   5 H  s                 7      0.816745   1 C  px        
+    52     -0.696167  12 H  s                46      0.685534  10 C  px        
+     8     -0.532850   1 C  py               31      0.313397   6 C  px        
+    37     -0.271278   8 H  s                16      0.268044   2 C  px        
 
- Vector   22  Occ=0.000000D+00  E= 1.833107D-01
-              MO Center= -9.4D-03, -9.0D-01,  2.0D-01, r^2= 5.7D+00
+ Vector   22  Occ=0.000000D+00  E= 1.833073D-01
+              MO Center= -9.3D-03, -9.0D-01,  2.0D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.765667   1 C  s                30     -1.300535   6 C  s         
-    35      1.103987   7 H  s                20     -0.993850   3 H  s         
-    37      0.729094   8 H  s                24     -0.716456   5 H  s         
-    22     -0.594981   4 H  s                33     -0.504067   6 C  pz        
-    31     -0.338842   6 C  px               16      0.308121   2 C  px        
+     6      1.765604   1 C  s                30     -1.300635   6 C  s         
+    35      1.103993   7 H  s                20     -0.993744   3 H  s         
+    37      0.729208   8 H  s                24     -0.716536   5 H  s         
+    22     -0.595011   4 H  s                33     -0.504088   6 C  pz        
+    31     -0.338859   6 C  px               16      0.308120   2 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.056899D-01
+ Vector   23  Occ=0.000000D+00  E= 2.056921D-01
               MO Center=  4.0D-01,  7.5D-01, -7.5D-02, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.618981  10 C  s                30     -1.321664   6 C  s         
-    52     -1.093100  12 H  s                50     -0.984689  11 H  s         
-    37      0.738740   8 H  s                20      0.708395   3 H  s         
-    15      0.637141   2 C  s                 6     -0.632912   1 C  s         
-    35      0.573802   7 H  s                17     -0.545247   2 C  py        
+    45      1.618690  10 C  s                30     -1.321547   6 C  s         
+    52     -1.092954  12 H  s                50     -0.984567  11 H  s         
+    37      0.738641   8 H  s                20      0.708965   3 H  s         
+    15      0.637471   2 C  s                 6     -0.633080   1 C  s         
+    35      0.573649   7 H  s                17     -0.545260   2 C  py        
 
- Vector   24  Occ=0.000000D+00  E= 2.116041D-01
+ Vector   24  Occ=0.000000D+00  E= 2.116071D-01
               MO Center= -1.0D+00, -4.1D-01, -1.6D-01, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.380907   3 H  s                 9      1.207419   1 C  pz        
-    45     -1.077214  10 C  s                24     -0.843471   5 H  s         
-    22     -0.814857   4 H  s                52      0.601591  12 H  s         
-    15      0.579992   2 C  s                50      0.511384  11 H  s         
-    18     -0.399643   2 C  pz                5      0.313367   1 C  pz        
+    20      1.380735   3 H  s                 9      1.207284   1 C  pz        
+    45     -1.077780  10 C  s                24     -0.843403   5 H  s         
+    22     -0.814787   4 H  s                52      0.602004  12 H  s         
+    15      0.579779   2 C  s                50      0.511689  11 H  s         
+    18     -0.399624   2 C  pz                5      0.313333   1 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.461618D-01
+ Vector   25  Occ=0.000000D+00  E= 2.461610D-01
               MO Center=  3.6D-02,  2.7D-01,  2.2D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.936708  11 H  s                37      0.903939   8 H  s         
-    22     -0.898324   4 H  s                35     -0.898550   7 H  s         
-     8      0.869959   1 C  py               52     -0.840070  12 H  s         
-    32     -0.759746   6 C  py               46      0.747935  10 C  px        
-    24      0.673677   5 H  s                 6      0.601855   1 C  s         
+    50      0.936746  11 H  s                37      0.903905   8 H  s         
+    22     -0.898368   4 H  s                35     -0.898417   7 H  s         
+     8      0.870007   1 C  py               52     -0.840067  12 H  s         
+    32     -0.759689   6 C  py               46      0.747925  10 C  px        
+    24      0.673603   5 H  s                 6      0.602022   1 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.650979D-01
+ Vector   26  Occ=0.000000D+00  E= 2.651002D-01
               MO Center= -3.9D-01, -1.7D-01,  1.6D-01, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.885493   2 C  s                 6     -1.153541   1 C  s         
-     7     -1.156967   1 C  px               31      0.931288   6 C  px        
-    30     -0.899818   6 C  s                45     -0.788915  10 C  s         
-    50      0.767738  11 H  s                17     -0.609619   2 C  py        
-    46      0.558170  10 C  px                8     -0.458175   1 C  py        
+    15      2.885487   2 C  s                 6     -1.153468   1 C  s         
+     7     -1.156942   1 C  px               31      0.931321   6 C  px        
+    30     -0.899881   6 C  s                45     -0.788966  10 C  s         
+    50      0.767835  11 H  s                17     -0.609651   2 C  py        
+    46      0.558184  10 C  px                8     -0.458145   1 C  py        
 
- Vector   27  Occ=0.000000D+00  E= 3.656453D-01
+ Vector   27  Occ=0.000000D+00  E= 3.656458D-01
               MO Center=  5.1D-01, -2.5D-02,  3.0D-02, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.629903   2 C  px               30     -1.878225   6 C  s         
-    15      1.583679   2 C  s                32     -1.332493   6 C  py        
-    46     -1.327556  10 C  px               31      1.309714   6 C  px        
-     6      1.030231   1 C  s                52      0.960984  12 H  s         
-    50     -0.951106  11 H  s                 7      0.892679   1 C  px        
+    16      2.629912   2 C  px               30     -1.878172   6 C  s         
+    15      1.583486   2 C  s                32     -1.332424   6 C  py        
+    46     -1.327645  10 C  px               31      1.309698   6 C  px        
+     6      1.030263   1 C  s                52      0.961080  12 H  s         
+    50     -0.951189  11 H  s                 7      0.892690   1 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 4.354753D-01
+ Vector   28  Occ=0.000000D+00  E= 4.354827D-01
               MO Center=  1.8D-01,  9.2D-01, -1.5D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.088082   2 C  py               45     -2.699177  10 C  s         
-    47      2.669053  10 C  py               15      1.780824   2 C  s         
-    31     -1.302097   6 C  px               30      0.835441   6 C  s         
-    37      0.803265   8 H  s                 7      0.715187   1 C  px        
-    18     -0.601235   2 C  pz               22      0.594574   4 H  s         
+    17      3.088159   2 C  py               45     -2.699322  10 C  s         
+    47      2.669187  10 C  py               15      1.781078   2 C  s         
+    31     -1.302006   6 C  px               30      0.835332   6 C  s         
+    37      0.803234   8 H  s                 7      0.715227   1 C  px        
+    18     -0.601178   2 C  pz               22      0.594572   4 H  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.437654D-01
+ Vector   29  Occ=0.000000D+00  E= 6.437660D-01
               MO Center= -1.8D-01, -6.0D-01,  1.1D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31     -0.571206   6 C  px                7      0.520176   1 C  px        
-    27      0.498427   6 C  px                8     -0.478590   1 C  py        
-     3     -0.421404   1 C  px               21      0.394141   4 H  s         
-     4      0.322948   1 C  py               43     -0.307344  10 C  py        
-    23     -0.288106   5 H  s                36      0.279024   8 H  s         
+    31     -0.571201   6 C  px                7      0.520103   1 C  px        
+    27      0.498437   6 C  px                8     -0.478619   1 C  py        
+     3     -0.421389   1 C  px               21      0.394133   4 H  s         
+     4      0.322962   1 C  py               43     -0.307338  10 C  py        
+    23     -0.288116   5 H  s                36      0.279029   8 H  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.775643D-01
+              MO Center= -3.8D-01, -2.0D-01, -7.6D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.650951   1 C  px               32     -0.622332   6 C  py        
+     9     -0.534446   1 C  pz               46     -0.503510  10 C  px        
+    17      0.479310   2 C  py                3     -0.465327   1 C  px        
+     8      0.425948   1 C  py               28      0.427396   6 C  py        
+    39      0.364532   9 H  s                 4     -0.356596   1 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.172919D-01
+              MO Center= -4.6D-01, -2.5D-01,  2.2D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.749601   1 C  px                9      0.606682   1 C  pz        
+     8      0.540627   1 C  py               17      0.450228   2 C  py        
+     3     -0.443540   1 C  px               15     -0.430583   2 C  s         
+    14     -0.381588   2 C  pz               44     -0.376292  10 C  pz        
+    19      0.367549   3 H  s                 4     -0.357786   1 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.401371D-01
+              MO Center=  3.3D-01, -2.8D-01,  3.5D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.676404   1 C  pz               31      0.674436   6 C  px        
+    32     -0.491035   6 C  py               28      0.486655   6 C  py        
+    17     -0.460808   2 C  py               27     -0.425995   6 C  px        
+    15      0.394275   2 C  s                 5     -0.370477   1 C  pz        
+    43     -0.341611  10 C  py               14     -0.327715   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.722995D-01
+              MO Center=  6.9D-01, -3.1D-01, -3.0D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.096232   9 H  s                33      0.684839   6 C  pz        
+    38     -0.633620   9 H  s                18      0.605151   2 C  pz        
+     8     -0.572733   1 C  py               46      0.481761  10 C  px        
+    17      0.454621   2 C  py               29     -0.443419   6 C  pz        
+    14     -0.423677   2 C  pz                9     -0.411061   1 C  pz        
+
+ Vector   34  Occ=0.000000D+00  E= 7.916485D-01
+              MO Center=  6.8D-01,  1.1D-01, -1.0D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.978510   6 C  pz               17      0.959167   2 C  py        
+    48     -0.723606  10 C  pz               29      0.626771   6 C  pz        
+    18      0.557886   2 C  pz               45     -0.526917  10 C  s         
+    44      0.510234  10 C  pz               31     -0.472475   6 C  px        
+    15     -0.379428   2 C  s                43      0.360089  10 C  py        
+
+ Vector   35  Occ=0.000000D+00  E= 8.026413D-01
+              MO Center=  1.2D-01,  4.9D-01, -5.3D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.974700   2 C  py               44     -0.767895  10 C  pz        
+    45     -0.635314  10 C  s                48      0.636102  10 C  pz        
+     9     -0.541838   1 C  pz                8     -0.514990   1 C  py        
+    33     -0.371714   6 C  pz               32     -0.334086   6 C  py        
+    43      0.331426  10 C  py               30      0.315927   6 C  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.597919D-01
+              MO Center=  1.2D-02,  1.5D-01,  1.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.261832   2 C  px               31      0.826792   6 C  px        
+    12     -0.659874   2 C  px                7      0.586406   1 C  px        
+    17     -0.574100   2 C  py               49      0.483757  11 H  s         
+     8      0.449755   1 C  py               30     -0.412843   6 C  s         
+    47     -0.397236  10 C  py               39     -0.373828   9 H  s         
+
+ Vector   37  Occ=0.000000D+00  E= 8.705180D-01
+              MO Center=  6.1D-02,  8.0D-01, -3.1D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.845719  10 C  py               16      0.806032   2 C  px        
+    51     -0.596061  12 H  s                 7      0.558343   1 C  px        
+    13     -0.519027   2 C  py               17      0.503397   2 C  py        
+    43     -0.498766  10 C  py                8      0.438468   1 C  py        
+    12     -0.409281   2 C  px               49     -0.405616  11 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.079315D-01
+              MO Center= -1.9D-01, -4.1D-01, -3.8D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.154436   2 C  py                9      1.124162   1 C  pz        
+    18     -1.109115   2 C  pz               16     -0.910631   2 C  px        
+    45     -0.827582  10 C  s                 8     -0.820864   1 C  py        
+    30      0.758043   6 C  s                33      0.679937   6 C  pz        
+    24     -0.675172   5 H  s                35     -0.612885   7 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.732797D-01
+              MO Center=  4.6D-01, -8.7D-02, -1.7D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.055569   2 C  py               37      0.860601   8 H  s         
+    45     -0.841606  10 C  s                32     -0.814352   6 C  py        
+    18     -0.700418   2 C  pz               46     -0.703395  10 C  px        
+     6      0.679074   1 C  s                39     -0.640246   9 H  s         
+    33      0.602321   6 C  pz                8     -0.578505   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 1.000430D+00
+              MO Center= -2.1D-01, -4.3D-01,  6.7D-03, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.340435   1 C  py               16      1.054553   2 C  px        
+    32     -1.004662   6 C  py               22     -0.907321   4 H  s         
+    30     -0.815802   6 C  s                37      0.735514   8 H  s         
+    20      0.711416   3 H  s                35     -0.674737   7 H  s         
+     7     -0.609617   1 C  px                4     -0.595078   1 C  py        
+
+ Vector   41  Occ=0.000000D+00  E= 1.037881D+00
+              MO Center=  9.7D-02, -3.1D-01,  1.5D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      0.993364  10 C  px               35      0.918352   7 H  s         
+    16     -0.786134   2 C  px               32      0.689555   6 C  py        
+    50      0.688462  11 H  s                17     -0.664363   2 C  py        
+    20      0.654925   3 H  s                 6     -0.609600   1 C  s         
+    34     -0.588846   7 H  s                18     -0.581625   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.065179D+00
+              MO Center= -3.7D-01, -9.4D-02,  4.5D-02, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.282032  10 C  px               24      1.019287   5 H  s         
+    52     -0.966780  12 H  s                50      0.909305  11 H  s         
+    20     -0.770916   3 H  s                35     -0.679520   7 H  s         
+    42     -0.628163  10 C  px                9     -0.620526   1 C  pz        
+    37      0.608028   8 H  s                32     -0.566075   6 C  py        
+
+ Vector   43  Occ=0.000000D+00  E= 1.085072D+00
+              MO Center= -2.7D-01, -1.2D-02, -1.7D-02, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.021604  10 C  px               52     -1.005043  12 H  s         
+    20      0.775067   3 H  s                50      0.721233  11 H  s         
+    24     -0.709560   5 H  s                23      0.693370   5 H  s         
+    37      0.601444   8 H  s                42     -0.578406  10 C  px        
+    19     -0.474904   3 H  s                31     -0.455631   6 C  px        
+
+ Vector   44  Occ=0.000000D+00  E= 1.094281D+00
+              MO Center= -1.0D+00, -2.8D-01,  9.2D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      0.929341   4 H  s                22     -0.838080   4 H  s         
+    46     -0.629658  10 C  px               20      0.480011   3 H  s         
+    32      0.476499   6 C  py               23     -0.444162   5 H  s         
+    19     -0.407994   3 H  s                30      0.349480   6 C  s         
+    17      0.329101   2 C  py               49     -0.329367  11 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.139236D+00
+              MO Center=  1.0D+00,  1.2D-02,  1.3D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.302141   2 C  py               31     -1.241632   6 C  px        
+    47      1.201938  10 C  py               16     -1.046381   2 C  px        
+    37      1.000775   8 H  s                35      0.912755   7 H  s         
+    50     -0.729251  11 H  s                32      0.703639   6 C  py        
+    36     -0.628032   8 H  s                52     -0.617870  12 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.143223D+00
+              MO Center= -7.4D-01, -2.9D-01,  1.7D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.028670   4 H  s                 7      0.917657   1 C  px        
+    47      0.733906  10 C  py               50     -0.652112  11 H  s         
+    24      0.618263   5 H  s                21     -0.603500   4 H  s         
+    31      0.550220   6 C  px                3     -0.534260   1 C  px        
+     6     -0.485486   1 C  s                34      0.473397   7 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.220388D+00
+              MO Center=  5.4D-01, -1.5D-01, -2.9D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.398785   2 C  py               45     -1.976490  10 C  s         
+    47      1.200469  10 C  py               32     -1.024126   6 C  py        
+    30      1.002512   6 C  s                 6      0.959681   1 C  s         
+    15      0.913993   2 C  s                31     -0.810650   6 C  px        
+    13     -0.736044   2 C  py               16      0.646386   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.471071D+00
+              MO Center= -1.1D-01,  3.2D-01, -1.6D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.709464   2 C  px               45     -1.927734  10 C  s         
+    30     -1.874870   6 C  s                46     -1.508942  10 C  px        
+    17      0.915495   2 C  py               41      0.878383  10 C  s         
+    52      0.774800  12 H  s                11      0.704403   2 C  s         
+     2      0.669172   1 C  s                 7      0.653200   1 C  px        
+
+ Vector   49  Occ=0.000000D+00  E= 1.509113D+00
+              MO Center=  2.1D-03,  8.3D-01, -1.8D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      3.164709   2 C  px               45      2.325201  10 C  s         
+    46     -1.980845  10 C  px                6      1.779148   1 C  s         
+    30     -1.715084   6 C  s                17     -1.162846   2 C  py        
+    41     -1.090810  10 C  s                50     -0.987086  11 H  s         
+    31      0.598645   6 C  px               12     -0.584321   2 C  px        
+
+ Vector   50  Occ=0.000000D+00  E= 1.707771D+00
+              MO Center=  9.1D-01, -3.0D-01,  1.7D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.857986   6 C  s                15     -2.057214   2 C  s         
+    26     -1.727873   6 C  s                 6      1.304436   1 C  s         
+    45     -1.049981  10 C  s                17      0.925401   2 C  py        
+    32      0.768856   6 C  py               37     -0.663853   8 H  s         
+    41      0.627719  10 C  s                31     -0.595867   6 C  px        
+
+ Vector   51  Occ=0.000000D+00  E= 1.852197D+00
+              MO Center= -1.5D-01,  1.5D-01, -4.2D-02, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45     -3.433362  10 C  s                15      3.401496   2 C  s         
+     6      2.957567   1 C  s                30     -2.191182   6 C  s         
+    16      2.152312   2 C  px               17      1.366147   2 C  py        
+     2     -1.208718   1 C  s                11     -1.193766   2 C  s         
+    47      1.156954  10 C  py               41      1.039293  10 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.052373D+00
+              MO Center= -4.6D-01, -3.9D-01, -5.4D-02, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.224245   1 C  s                15     -3.850620   2 C  s         
+    45      1.530706  10 C  s                 2     -1.499436   1 C  s         
+    11      1.408535   2 C  s                16      1.251246   2 C  px        
+     7      0.794661   1 C  px               30     -0.672365   6 C  s         
+    26      0.616800   6 C  s                47     -0.600128  10 C  py        
 
 
  center of mass
  --------------
- x =   0.05892943 y =  -0.05530109 z =   0.03055571
+ x =   0.05892691 y =  -0.05530069 z =   0.03054121
 
  moments of inertia (a.u.)
  ------------------
-         188.378435659678         -11.342575368736           4.087019856424
-         -11.342575368736         214.222683706798          26.123125902902
-           4.087019856424          26.123125902902         366.239600480376
+         188.377935309218         -11.343016655149           4.087569157088
+         -11.343016655149         214.220743345702          26.121431141587
+           4.087569157088          26.121431141587         366.238243305840
 
      Multipole analysis of the density
      ---------------------------------
@@ -18227,19 +26992,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.014574     -0.735709     -0.735709      1.456844
-     1   0 1 0     -0.366470      1.095948      1.095948     -2.558366
-     1   0 0 1      0.093732     -0.334320     -0.334320      0.762373
+     1   1 0 0     -0.014649     -0.735714     -0.735714      1.456779
+     1   0 1 0     -0.366335      1.096010      1.096010     -2.558356
+     1   0 0 1      0.093674     -0.334164     -0.334164      0.762003
 
-     2   2 0 0    -18.915577    -73.305935    -73.305935    127.696293
-     2   1 1 0      0.373082     -3.932768     -3.932768      8.238619
-     2   1 0 1      0.227374      1.670652      1.670652     -3.113929
-     2   0 2 0    -20.626393    -64.896169    -64.896169    109.165944
-     2   0 1 1     -0.406177      7.699479      7.699479    -15.805134
-     2   0 0 2    -20.533912    -18.418660    -18.418660     16.303409
+     2   2 0 0    -18.915755    -73.305601    -73.305601    127.695446
+     2   1 1 0      0.373249     -3.932833     -3.932833      8.238915
+     2   1 0 1      0.227374      1.670753      1.670753     -3.114131
+     2   0 2 0    -20.626330    -64.896032    -64.896032    109.165734
+     2   0 1 1     -0.406239      7.699035      7.699035    -15.804309
+     2   0 0 2    -20.533701    -18.418440    -18.418440     16.303180
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -18260,28 +27086,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.379576  -1.336636   0.265377   -0.003356  -0.004187  -0.007649
-   2 C       0.111894   0.059292   0.068286    0.049144  -0.061696  -0.029025
-   3 H      -2.815428  -2.276905  -1.488735    0.001945   0.007068   0.011542
-   4 H      -3.913695  -0.059539   0.690781    0.005559  -0.007493  -0.001080
-   5 H      -2.320747  -2.763930   1.727567   -0.001250   0.007285  -0.007643
-   6 C       2.372628  -1.359612   0.238341   -0.021112   0.008076   0.074483
-   7 H       2.474789  -2.789320   1.693360    0.003669   0.021502   0.014793
-   8 H       4.116317  -0.276823   0.113606    0.001778  -0.002775  -0.002605
-   9 H       1.404803  -1.125433  -2.375423   -0.049941   0.052352  -0.045884
-  10 C       0.203382   2.549280  -0.413313    0.001821  -0.015822  -0.020722
-  11 H      -1.362589   3.769746  -0.016325    0.012665  -0.003356   0.013441
-  12 H       2.023423   3.489893  -0.534604   -0.000921  -0.000954   0.000347
+   1 C      -2.379570  -1.336639   0.265361   -0.003354  -0.004190  -0.007653
+   2 C       0.111878   0.059306   0.068239    0.049135  -0.061681  -0.029033
+   3 H      -2.815427  -2.276913  -1.488735    0.001947   0.007070   0.011545
+   4 H      -3.913685  -0.059543   0.690779    0.005559  -0.007492  -0.001079
+   5 H      -2.320739  -2.763924   1.727572   -0.001252   0.007284  -0.007641
+   6 C       2.372614  -1.359622   0.238299   -0.021111   0.008080   0.074473
+   7 H       2.474789  -2.789288   1.693414    0.003671   0.021495   0.014801
+   8 H       4.116312  -0.276826   0.113604    0.001779  -0.002775  -0.002603
+   9 H       1.404791  -1.125422  -2.375411   -0.049941   0.052353  -0.045881
+  10 C       0.203394   2.549281  -0.413282    0.001823  -0.015826  -0.020716
+  11 H      -1.362570   3.769723  -0.016322    0.012670  -0.003362   0.013441
+  12 H       2.023416   3.489880  -0.534598   -0.000927  -0.000957   0.000347
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     4
- neb: final energy  -156.24531184184588     
+ neb: final energy  -156.24531292093212     
  neb: running bead                     5
 
                                  NWChem DFT Module
@@ -18291,6 +27117,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -18307,9 +27143,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -18338,7 +27174,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -18350,317 +27186,574 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    113.7
-   Time prior to 1st pass:    113.7
+   Time after variat. SCF:     21.1
+   Time prior to 1st pass:     21.1
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215997
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.963D+05 #integrals = 8.914D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1151894
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.1863072534 -2.78D+02  2.66D-04  1.43D-04   114.2
- d= 0,ls=0.0,diis     2   -156.1863276906 -2.04D-05  2.15D-04  2.20D-05   114.5
- d= 0,ls=0.0,diis     3   -156.1863180166  9.67D-06  1.93D-04  8.15D-05   114.9
- d= 0,ls=0.0,diis     4   -156.1863303670 -1.24D-05  3.09D-05  2.49D-06   115.2
- d= 0,ls=0.0,diis     5   -156.1863307617 -3.95D-07  7.68D-06  7.94D-08   115.5
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.1863307759 -1.42D-08  1.63D-06  2.89D-09   115.8
- d= 0,ls=0.0,diis     7   -156.1863307764 -5.21D-10  1.20D-06  6.33D-10   116.1
+ d= 0,ls=0.0,diis     1   -156.1863076167 -2.78D+02  2.67D-04  1.44D-04    21.1
+ d= 0,ls=0.0,diis     2   -156.1863278441 -2.02D-05  2.23D-04  2.33D-05    21.2
+ d= 0,ls=0.0,diis     3   -156.1863176403  1.02D-05  1.98D-04  8.60D-05    21.2
+ d= 0,ls=0.0,diis     4   -156.1863307295 -1.31D-05  3.05D-05  2.41D-06    21.3
+ d= 0,ls=0.0,diis     5   -156.1863311110 -3.81D-07  7.62D-06  7.90D-08    21.3
 
 
-         Total DFT energy =     -156.186330776417
-      One electron energy =     -448.930384597776
-           Coulomb energy =      195.707239099523
-    Exchange-Corr. energy =      -24.568104403387
- Nuclear repulsion energy =      121.604919125222
+         Total DFT energy =     -156.186331111004
+      One electron energy =     -448.930280150703
+           Coulomb energy =      195.706811540143
+    Exchange-Corr. energy =      -24.568084526447
+ Nuclear repulsion energy =      121.605222026002
 
- Numeric. integr. density =       31.999994033367
+ Numeric. integr. density =       31.999994028258
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
+ Vector    1  Occ=2.000000D+00  E=-1.015794D+01
+              MO Center=  8.0D-02, -5.7D-03,  4.0D-02, r^2= 2.9D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.986515   2 C  s                11      0.114712   2 C  s         
+    15     -0.110262   2 C  s                45      0.031576  10 C  s         
+    30      0.028477   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011906D+01
+              MO Center= -1.1D+00, -7.3D-01,  1.5D-01, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.951681   1 C  s                25     -0.259295   6 C  s         
+     2      0.109383   1 C  s                 6     -0.094794   1 C  s         
+    26     -0.030052   6 C  s                30      0.026559   6 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011824D+01
+              MO Center=  1.1D+00, -7.2D-01,  2.1D-01, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.950964   6 C  s                 1      0.258948   1 C  s         
+    26      0.103866   6 C  s                30     -0.076146   6 C  s         
+     2      0.027719   1 C  s         
+
  Vector    4  Occ=2.000000D+00  E=-1.007243D+01
               MO Center=  1.2D-01,  1.3D+00, -3.0D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985577  10 C  s         
+    40      0.985577  10 C  s                41      0.107487  10 C  s         
+    45     -0.081650  10 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.410698D-01
+ Vector    5  Occ=2.000000D+00  E=-8.410757D-01
               MO Center=  1.6D-01, -1.0D-01, -2.4D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.449947   2 C  s                 6      0.191038   1 C  s         
-    30      0.178541   6 C  s                10     -0.177146   2 C  s         
-    11      0.170484   2 C  s         
+    15      0.449957   2 C  s                 6      0.191041   1 C  s         
+    30      0.178526   6 C  s                10     -0.177147   2 C  s         
+    11      0.170486   2 C  s                45      0.123004  10 C  s         
+    26      0.110056   6 C  s                25     -0.104945   6 C  s         
+    41      0.092173  10 C  s                 2      0.089969   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.061667D-01
+ Vector    6  Occ=2.000000D+00  E=-7.061701D-01
               MO Center= -6.8D-01, -5.6D-01,  1.1D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.558410   1 C  s                30     -0.238776   6 C  s         
-     1     -0.185146   1 C  s                 2      0.176061   1 C  s         
-    12     -0.164595   2 C  px        
+     6      0.558410   1 C  s                30     -0.238756   6 C  s         
+     1     -0.185146   1 C  s                 2      0.176062   1 C  s         
+    12     -0.164596   2 C  px               19      0.111457   3 H  s         
+    21      0.110415   4 H  s                23      0.107880   5 H  s         
+    45     -0.099700  10 C  s                25      0.091285   6 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.638412D-01
+ Vector    7  Occ=2.000000D+00  E=-6.638437D-01
               MO Center=  4.3D-01,  3.2D-01,  4.0D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.398327  10 C  s                30      0.380102   6 C  s         
-    13     -0.210994   2 C  py               41     -0.163967  10 C  s         
-    40      0.160929  10 C  s         
+    45     -0.398315  10 C  s                30      0.380112   6 C  s         
+    13     -0.210999   2 C  py               41     -0.163964  10 C  s         
+    40      0.160925  10 C  s                26      0.135968   6 C  s         
+    25     -0.134539   6 C  s                34      0.101055   7 H  s         
+    49     -0.100891  11 H  s                51     -0.084833  12 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.311589D-01
+ Vector    8  Occ=2.000000D+00  E=-5.311608D-01
               MO Center=  4.5D-01,  1.9D-03,  1.0D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.476413   2 C  s                30     -0.312843   6 C  s         
-    45     -0.294422  10 C  s                27     -0.171556   6 C  px        
-     6     -0.166978   1 C  s         
+    15      0.476415   2 C  s                30     -0.312846   6 C  s         
+    45     -0.294422  10 C  s                27     -0.171549   6 C  px        
+     6     -0.166985   1 C  s                 3      0.136654   1 C  px        
+    43     -0.134723  10 C  py               34     -0.121503   7 H  s         
+    36     -0.121656   8 H  s                10     -0.106236   2 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.766498D-01
-              MO Center=  3.1D-03, -3.2D-01,  2.2D-03, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.766531D-01
+              MO Center=  3.0D-03, -3.2D-01,  2.2D-03, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.173825   2 C  px                3      0.164920   1 C  px        
-    16     -0.159735   2 C  px        
+    12     -0.173829   2 C  px                3      0.164918   1 C  px        
+    16     -0.159743   2 C  px               28     -0.147837   6 C  py        
+    29      0.147068   6 C  pz               14      0.138289   2 C  pz        
+    42     -0.137466  10 C  px                6     -0.136344   1 C  s         
+    19     -0.133541   3 H  s                34      0.128713   7 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.501469D-01
+ Vector   10  Occ=2.000000D+00  E=-4.501493D-01
               MO Center=  2.0D-02,  7.8D-02,  8.7D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.211047   1 C  py               27      0.203230   6 C  px        
-    45     -0.191265  10 C  s                43     -0.189695  10 C  py        
-    13      0.182824   2 C  py        
+     4      0.211038   1 C  py               27      0.203230   6 C  px        
+    45     -0.191277  10 C  s                43     -0.189698  10 C  py        
+    13      0.182830   2 C  py                8      0.147804   1 C  py        
+    17      0.146100   2 C  py               51     -0.136244  12 H  s         
+    23     -0.132381   5 H  s                36      0.124164   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.351621D-01
+ Vector   11  Occ=2.000000D+00  E=-4.351656D-01
               MO Center= -5.9D-01, -4.2D-01,  4.2D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.285025   1 C  pz                9      0.217341   1 C  pz        
-    19     -0.157844   3 H  s                28      0.152452   6 C  py        
+     5      0.285021   1 C  pz                9      0.217340   1 C  pz        
+    19     -0.157838   3 H  s                28      0.152447   6 C  py        
+    20     -0.141075   3 H  s                14      0.126037   2 C  pz        
+    12      0.121939   2 C  px               23      0.122053   5 H  s         
+    21      0.103846   4 H  s                18      0.102832   2 C  pz        
 
- Vector   12  Occ=2.000000D+00  E=-3.791830D-01
+ Vector   12  Occ=2.000000D+00  E=-3.791849D-01
               MO Center= -6.8D-01, -2.1D-01,  1.8D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.250349   1 C  py               13     -0.213319   2 C  py        
-    43      0.210937  10 C  py                8      0.203556   1 C  py        
-    21      0.203368   4 H  s                22      0.197725   4 H  s         
-    27     -0.170799   6 C  px                3     -0.152487   1 C  px        
+     4      0.250361   1 C  py               13     -0.213343   2 C  py        
+    43      0.210959  10 C  py                8      0.203566   1 C  py        
+    21      0.203364   4 H  s                22      0.197718   4 H  s         
+    27     -0.170763   6 C  px                3     -0.152455   1 C  px        
+    23     -0.149056   5 H  s                17     -0.146750   2 C  py        
 
- Vector   13  Occ=2.000000D+00  E=-3.701042D-01
+ Vector   13  Occ=2.000000D+00  E=-3.701053D-01
               MO Center=  4.6D-01, -1.3D-01,  8.0D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.171515   6 C  pz               36     -0.169219   8 H  s         
-    42      0.166454  10 C  px               27     -0.159253   6 C  px        
-    37     -0.159118   8 H  s                 3     -0.153573   1 C  px        
-    34      0.153479   7 H  s                33      0.150447   6 C  pz        
+    29      0.171509   6 C  pz               36     -0.169228   8 H  s         
+    42      0.166438  10 C  px               27     -0.159290   6 C  px        
+    37     -0.159130   8 H  s                 3     -0.153595   1 C  px        
+    34      0.153465   7 H  s                33      0.150444   6 C  pz        
+    43     -0.141694  10 C  py               28     -0.140854   6 C  py        
 
- Vector   14  Occ=2.000000D+00  E=-3.514601D-01
+ Vector   14  Occ=2.000000D+00  E=-3.514612D-01
               MO Center=  1.4D-01, -3.3D-01, -1.5D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39     -0.245194   9 H  s                28      0.232782   6 C  py        
-    14      0.206572   2 C  pz                5     -0.192139   1 C  pz        
-    18      0.186809   2 C  pz               32      0.177525   6 C  py        
-     9     -0.164522   1 C  pz               38     -0.154446   9 H  s         
+    39     -0.245198   9 H  s                28      0.232805   6 C  py        
+    14      0.206587   2 C  pz                5     -0.192136   1 C  pz        
+    18      0.186823   2 C  pz               32      0.177549   6 C  py        
+     9     -0.164521   1 C  pz               38     -0.154450   9 H  s         
+    19      0.147280   3 H  s                35     -0.139921   7 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.470481D-01
+ Vector   15  Occ=2.000000D+00  E=-3.470521D-01
               MO Center=  7.0D-02,  6.4D-01, -8.9D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.268455  10 C  px               52      0.222371  12 H  s         
-    46      0.215173  10 C  px               51      0.203216  12 H  s         
-    12     -0.198376   2 C  px                3      0.190607   1 C  px        
-     4      0.154608   1 C  py        
+    42      0.268482  10 C  px               52      0.222371  12 H  s         
+    46      0.215194  10 C  px               51      0.203226  12 H  s         
+    12     -0.198396   2 C  px                3      0.190604   1 C  px        
+     4      0.154605   1 C  py                7      0.149321   1 C  px        
+    49     -0.149076  11 H  s                 6      0.140764   1 C  s         
 
- Vector   16  Occ=2.000000D+00  E=-1.560039D-01
+ Vector   16  Occ=2.000000D+00  E=-1.560044D-01
               MO Center=  5.6D-01,  3.6D-01, -2.3D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.458065  10 C  pz               33     -0.367690   6 C  pz        
-    44      0.349440  10 C  pz               29     -0.239640   6 C  pz        
-    32     -0.215087   6 C  py               28     -0.188570   6 C  py        
-    39      0.179131   9 H  s                18      0.161977   2 C  pz        
+    48      0.458063  10 C  pz               33     -0.367695   6 C  pz        
+    44      0.349439  10 C  pz               29     -0.239641   6 C  pz        
+    32     -0.215098   6 C  py               28     -0.188578   6 C  py        
+    39      0.179115   9 H  s                18      0.161966   2 C  pz        
+    30      0.107233   6 C  s                14      0.099041   2 C  pz        
 
- Vector   17  Occ=0.000000D+00  E=-5.265828D-02
+ Vector   17  Occ=0.000000D+00  E=-5.265861D-02
               MO Center=  7.2D-01, -4.0D-01, -7.8D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.897511   9 H  s                33      0.381412   6 C  pz        
-    30     -0.341633   6 C  s                38      0.272573   9 H  s         
-    29      0.262762   6 C  pz               18      0.195505   2 C  pz        
-    32      0.194888   6 C  py               45     -0.180769  10 C  s         
-    15     -0.160625   2 C  s                20      0.160469   3 H  s         
+    39      0.897509   9 H  s                33      0.381410   6 C  pz        
+    30     -0.341652   6 C  s                38      0.272573   9 H  s         
+    29      0.262756   6 C  pz               18      0.195494   2 C  pz        
+    32      0.194893   6 C  py               45     -0.180771  10 C  s         
+    15     -0.160619   2 C  s                20      0.160467   3 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 3.329965D-02
+ Vector   18  Occ=0.000000D+00  E= 3.329751D-02
               MO Center=  1.2D-01,  1.8D-01, -2.4D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.742833   2 C  pz               48     -0.483392  10 C  pz        
-    20      0.414532   3 H  s                14      0.388024   2 C  pz        
-    39      0.383351   9 H  s                30      0.304841   6 C  s         
-    45      0.294089  10 C  s                15     -0.273596   2 C  s         
-    44     -0.241642  10 C  pz               33     -0.229120   6 C  pz        
+    18      0.742843   2 C  pz               48     -0.483395  10 C  pz        
+    20      0.414535   3 H  s                14      0.388029   2 C  pz        
+    39      0.383397   9 H  s                30      0.304837   6 C  s         
+    45      0.294061  10 C  s                15     -0.273635   2 C  s         
+    44     -0.241641  10 C  pz               33     -0.229104   6 C  pz        
 
- Vector   19  Occ=0.000000D+00  E= 1.335837D-01
+ Vector   19  Occ=0.000000D+00  E= 1.335849D-01
               MO Center= -2.5D-01, -2.9D-01,  2.7D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.558974   1 C  s                24     -0.875854   5 H  s         
-    22     -0.863899   4 H  s                37     -0.789796   8 H  s         
-    30      0.708154   6 C  s                52     -0.615448  12 H  s         
-    20     -0.563903   3 H  s                45      0.510038  10 C  s         
-    31      0.501659   6 C  px               35     -0.468300   7 H  s         
+     6      1.559022   1 C  s                24     -0.875908   5 H  s         
+    22     -0.863908   4 H  s                37     -0.789770   8 H  s         
+    30      0.708129   6 C  s                52     -0.615419  12 H  s         
+    20     -0.563917   3 H  s                45      0.510012  10 C  s         
+    31      0.501649   6 C  px               35     -0.468297   7 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.651122D-01
+ Vector   20  Occ=0.000000D+00  E= 1.651114D-01
               MO Center=  2.0D-01, -7.5D-01,  4.9D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.032465   7 H  s                24      0.960773   5 H  s         
-     8      0.881243   1 C  py               37     -0.862307   8 H  s         
-    32      0.666004   6 C  py               22     -0.633639   4 H  s         
-    33     -0.522856   6 C  pz               15     -0.333885   2 C  s         
-    52     -0.329721  12 H  s                31      0.274881   6 C  px        
+    35      1.032384   7 H  s                24      0.960929   5 H  s         
+     8      0.881327   1 C  py               37     -0.862240   8 H  s         
+    32      0.665979   6 C  py               22     -0.633885   4 H  s         
+    33     -0.522834   6 C  pz               15     -0.333803   2 C  s         
+    52     -0.329595  12 H  s                31      0.274818   6 C  px        
 
- Vector   21  Occ=0.000000D+00  E= 1.716654D-01
+ Vector   21  Occ=0.000000D+00  E= 1.716655D-01
               MO Center= -6.8D-01,  2.8D-01,  2.0D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.069317   4 H  s                 7      0.890454   1 C  px        
-    50      0.858843  11 H  s                24     -0.745825   5 H  s         
-    52     -0.747150  12 H  s                46      0.681879  10 C  px        
-     8     -0.418903   1 C  py               37     -0.396993   8 H  s         
-    15     -0.336498   2 C  s                31      0.327862   6 C  px        
+    22      1.069183   4 H  s                 7      0.890510   1 C  px        
+    50      0.858865  11 H  s                24     -0.745623   5 H  s         
+    52     -0.747201  12 H  s                46      0.681894  10 C  px        
+     8     -0.418703   1 C  py               37     -0.397188   8 H  s         
+    15     -0.336636   2 C  s                31      0.327923   6 C  px        
 
- Vector   22  Occ=0.000000D+00  E= 1.850834D-01
+ Vector   22  Occ=0.000000D+00  E= 1.850827D-01
               MO Center= -9.4D-02, -7.2D-01,  3.3D-02, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.800626   1 C  s                30     -1.155950   6 C  s         
-    20     -1.126655   3 H  s                35      0.969013   7 H  s         
-    37      0.702798   8 H  s                24     -0.588034   5 H  s         
-    15     -0.521395   2 C  s                45     -0.469249  10 C  s         
-    22     -0.466409   4 H  s                50      0.462596  11 H  s         
+     6      1.800597   1 C  s                30     -1.155993   6 C  s         
+    20     -1.126668   3 H  s                35      0.969054   7 H  s         
+    37      0.702831   8 H  s                24     -0.587984   5 H  s         
+    15     -0.521432   2 C  s                45     -0.469210  10 C  s         
+    22     -0.466387   4 H  s                50      0.462529  11 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.067588D-01
+ Vector   23  Occ=0.000000D+00  E= 2.067587D-01
               MO Center= -3.6D-01, -7.3D-01, -3.9D-02, r^2= 5.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -1.385269   6 C  s                20      1.292920   3 H  s         
-     9      1.090164   1 C  pz               15      0.818744   2 C  s         
-    24     -0.699395   5 H  s                35      0.702799   7 H  s         
-    37      0.699784   8 H  s                22     -0.641865   4 H  s         
-    45      0.430269  10 C  s                50     -0.355018  11 H  s         
+    30     -1.385161   6 C  s                20      1.293047   3 H  s         
+     9      1.090276   1 C  pz               15      0.818791   2 C  s         
+    24     -0.699477   5 H  s                35      0.702756   7 H  s         
+    37      0.699687   8 H  s                22     -0.641935   4 H  s         
+    45      0.429966  10 C  s                50     -0.354868  11 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.125082D-01
-              MO Center=  4.7D-03,  9.4D-01, -3.4D-02, r^2= 5.5D+00
+ Vector   24  Occ=0.000000D+00  E= 2.125121D-01
+              MO Center=  4.9D-03,  9.4D-01, -3.4D-02, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.886901  10 C  s                52     -1.143693  12 H  s         
-    50     -1.058534  11 H  s                30     -0.791347   6 C  s         
-     9     -0.644515   1 C  pz               20     -0.644027   3 H  s         
-    22      0.574625   4 H  s                24      0.510343   5 H  s         
-    37      0.476469   8 H  s                35      0.409822   7 H  s         
+    45      1.887028  10 C  s                52     -1.143787  12 H  s         
+    50     -1.058614  11 H  s                30     -0.791550   6 C  s         
+     9     -0.644331   1 C  pz               20     -0.643807   3 H  s         
+    22      0.574523   4 H  s                24      0.510235   5 H  s         
+    37      0.476555   8 H  s                35      0.409883   7 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.518642D-01
-              MO Center=  3.0D-01,  9.3D-02,  2.8D-01, r^2= 6.0D+00
+ Vector   25  Occ=0.000000D+00  E= 2.518653D-01
+              MO Center=  3.0D-01,  9.2D-02,  2.8D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.061062   7 H  s                37     -0.966436   8 H  s         
-    15      0.904912   2 C  s                 8     -0.850215   1 C  py        
-    50     -0.837435  11 H  s                52      0.834173  12 H  s         
-    22      0.772683   4 H  s                32      0.776518   6 C  py        
-    46     -0.701830  10 C  px               24     -0.614899   5 H  s         
+    35      1.061046   7 H  s                37     -0.966469   8 H  s         
+    15      0.905281   2 C  s                 8     -0.850276   1 C  py        
+    50     -0.837312  11 H  s                52      0.834127  12 H  s         
+    22      0.772678   4 H  s                32      0.776495   6 C  py        
+    46     -0.701720  10 C  px               24     -0.614808   5 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.623424D-01
-              MO Center= -4.5D-01,  4.6D-02,  1.5D-01, r^2= 4.2D+00
+ Vector   26  Occ=0.000000D+00  E= 2.623431D-01
+              MO Center= -4.5D-01,  4.7D-02,  1.5D-01, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.733593   2 C  s                 6     -1.146108   1 C  s         
-     7     -1.143663   1 C  px               50      0.966218  11 H  s         
-    30     -0.813683   6 C  s                45     -0.783199  10 C  s         
-    46      0.775354  10 C  px               31      0.766532   6 C  px        
-    16     -0.496808   2 C  px               17     -0.482815   2 C  py        
+    15      2.733495   2 C  s                 6     -1.145998   1 C  s         
+     7     -1.143626   1 C  px               50      0.966408  11 H  s         
+    30     -0.813716   6 C  s                45     -0.783229  10 C  s         
+    46      0.775466  10 C  px               31      0.766490   6 C  px        
+    16     -0.496696   2 C  px               17     -0.482801   2 C  py        
 
- Vector   27  Occ=0.000000D+00  E= 3.725664D-01
+ Vector   27  Occ=0.000000D+00  E= 3.725654D-01
               MO Center=  5.7D-01,  1.7D-02,  5.3D-02, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.558873   2 C  px               15      2.165226   2 C  s         
-    30     -1.852162   6 C  s                32     -1.461668   6 C  py        
-    45     -1.181683  10 C  s                31      1.159067   6 C  px        
-    46     -1.138727  10 C  px               47      1.091097  10 C  py        
-     6      0.954179   1 C  s                 7      0.919544   1 C  px        
+    16      2.558903   2 C  px               15      2.165105   2 C  s         
+    30     -1.852149   6 C  s                32     -1.461615   6 C  py        
+    45     -1.181629  10 C  s                31      1.159102   6 C  px        
+    46     -1.138781  10 C  px               47      1.091035  10 C  py        
+     6      0.954209   1 C  s                 7      0.919547   1 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 4.280138D-01
+ Vector   28  Occ=0.000000D+00  E= 4.280157D-01
               MO Center=  3.3D-01,  6.1D-01, -1.2D-01, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.920501   2 C  py               45     -2.304832  10 C  s         
-    47      2.307479  10 C  py               31     -1.672247   6 C  px        
-    30      1.299548   6 C  s                15      0.956686   2 C  s         
-    16     -0.933230   2 C  px               37      0.842619   8 H  s         
-    18     -0.771401   2 C  pz               52     -0.708251  12 H  s         
+    17      2.920533   2 C  py               45     -2.304889  10 C  s         
+    47      2.307560  10 C  py               31     -1.672167   6 C  px        
+    30      1.299398   6 C  s                15      0.956872   2 C  s         
+    16     -0.933080   2 C  px               37      0.842639   8 H  s         
+    18     -0.771368   2 C  pz               52     -0.708279  12 H  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.460378D-01
+ Vector   29  Occ=0.000000D+00  E= 6.460367D-01
               MO Center= -2.9D-01, -4.8D-01,  1.2D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8     -0.515951   1 C  py                7      0.476289   1 C  px        
-    27      0.472715   6 C  px               31     -0.462342   6 C  px        
-    21      0.398793   4 H  s                 4      0.367607   1 C  py        
-     3     -0.362946   1 C  px               23     -0.341201   5 H  s         
-    43     -0.331042  10 C  py               47      0.246158  10 C  py        
+     8     -0.515985   1 C  py                7      0.476230   1 C  px        
+    27      0.472711   6 C  px               31     -0.462340   6 C  px        
+    21      0.398786   4 H  s                 4      0.367625   1 C  py        
+     3     -0.362923   1 C  px               23     -0.341210   5 H  s         
+    43     -0.331048  10 C  py               47      0.246144  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.730522D-01
+              MO Center= -4.3D-01, -2.7D-01, -7.8D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.707526   1 C  px                9     -0.613844   1 C  pz        
+    32     -0.612282   6 C  py               46     -0.527205  10 C  px        
+     3     -0.517164   1 C  px               28      0.397420   6 C  py        
+    39      0.384657   9 H  s                42      0.362489  10 C  px        
+     5      0.356316   1 C  pz                8      0.356067   1 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.114018D-01
+              MO Center= -6.2D-01, -3.9D-01,  2.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.739715   1 C  px                9      0.673762   1 C  pz        
+     8      0.635887   1 C  py                3     -0.452177   1 C  px        
+    15     -0.445646   2 C  s                19      0.415750   3 H  s         
+    14     -0.391884   2 C  pz                4     -0.387476   1 C  py        
+     5     -0.362133   1 C  pz               44     -0.313708  10 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.458605D-01
+              MO Center=  4.4D-01, -2.4D-01, -1.7D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.917428   9 H  s                31      0.664215   6 C  px        
+    18      0.602856   2 C  pz               14     -0.519645   2 C  pz        
+    16     -0.514658   2 C  px               38     -0.437703   9 H  s         
+    27     -0.429249   6 C  px                7     -0.423927   1 C  px        
+    47      0.409467  10 C  py               15      0.384935   2 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.694992D-01
+              MO Center=  6.0D-01, -3.2D-01,  1.2D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.754896   1 C  pz               33     -0.682535   6 C  pz        
+    39     -0.672361   9 H  s                29      0.620231   6 C  pz        
+    28      0.435553   6 C  py               38      0.425836   9 H  s         
+    32     -0.410263   6 C  py               18     -0.360781   2 C  pz        
+    19      0.315761   3 H  s                51      0.311433  12 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 7.942123D-01
+              MO Center=  4.4D-01,  1.5D-01, -8.0D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.889244   2 C  py               44     -0.588160  10 C  pz        
+    33     -0.580010   6 C  pz                9     -0.572074   1 C  pz        
+    29      0.454443   6 C  pz                8     -0.425405   1 C  py        
+    45     -0.420024  10 C  s                 7      0.408319   1 C  px        
+    48      0.381110  10 C  pz               18      0.361060   2 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.023224D-01
+              MO Center=  4.5D-01,  6.9D-01, -2.7D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.993506  10 C  pz               44     -0.787597  10 C  pz        
+    18     -0.735727   2 C  pz               33      0.727371   6 C  pz        
+    17     -0.460163   2 C  py               29     -0.420059   6 C  pz        
+    15      0.382650   2 C  s                14      0.348289   2 C  pz        
+    47      0.297307  10 C  py               31      0.288238   6 C  px        
+
+ Vector   36  Occ=0.000000D+00  E= 8.558359D-01
+              MO Center=  3.7D-01,  9.7D-02,  2.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.140668   2 C  px               31      0.832971   6 C  px        
+    12     -0.628733   2 C  px               17     -0.536539   2 C  py        
+    47     -0.512471  10 C  py                7      0.472512   1 C  px        
+    49      0.456875  11 H  s                36     -0.405575   8 H  s         
+    33      0.388228   6 C  pz               34     -0.383898   7 H  s         
+
+ Vector   37  Occ=0.000000D+00  E= 8.670299D-01
+              MO Center= -6.9D-02,  4.6D-01,  1.0D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.959871  10 C  py               16      0.815561   2 C  px        
+    17      0.707150   2 C  py                7      0.681937   1 C  px        
+    18     -0.568821   2 C  pz               13     -0.508606   2 C  py        
+    43     -0.509400  10 C  py               51     -0.477991  12 H  s         
+     8      0.437020   1 C  py               12     -0.431813   2 C  px        
+
+ Vector   38  Occ=0.000000D+00  E= 9.216351D-01
+              MO Center= -1.9D-01, -3.5D-01, -8.4D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.246333   2 C  px               17     -1.225627   2 C  py        
+     8      1.084255   1 C  py               30     -1.016504   6 C  s         
+    45      0.950758  10 C  s                 9     -0.902551   1 C  pz        
+    18      0.789318   2 C  pz               24      0.751365   5 H  s         
+     7     -0.693838   1 C  px               46     -0.673747  10 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 9.542796D-01
+              MO Center= -8.8D-02, -1.3D-01, -1.9D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.613212   2 C  py                8     -1.145018   1 C  py        
+    45     -1.053411  10 C  s                22      0.715339   4 H  s         
+    30      0.689099   6 C  s                39     -0.628612   9 H  s         
+     7      0.614364   1 C  px               32     -0.548738   6 C  py        
+    37      0.550669   8 H  s                 4      0.527238   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 1.005361D+00
+              MO Center=  3.2D-01, -2.3D-01,  4.5D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.122814   2 C  px               32     -1.107206   6 C  py        
+    37      1.012831   8 H  s                35     -0.826425   7 H  s         
+     8      0.776142   1 C  py                9      0.766950   1 C  pz        
+    46     -0.757098  10 C  px               20      0.752891   3 H  s         
+     6      0.722637   1 C  s                52      0.670041  12 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.051054D+00
+              MO Center= -2.4D-01, -6.0D-01, -1.1D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.081083   3 H  s                32      0.957352   6 C  py        
+    35      0.927657   7 H  s                16     -0.829445   2 C  px        
+     9      0.718461   1 C  pz               46      0.717129  10 C  px        
+    19     -0.713468   3 H  s                 6     -0.665116   1 C  s         
+    17     -0.563340   2 C  py               37     -0.545376   8 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.067623D+00
+              MO Center= -2.1D-01,  3.0D-01,  1.3D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.586164  10 C  px               50      1.152686  11 H  s         
+    52     -1.041052  12 H  s                24      0.991261   5 H  s         
+    42     -0.727545  10 C  px               35     -0.628404   7 H  s         
+    16     -0.619263   2 C  px                8      0.606633   1 C  py        
+    37      0.606030   8 H  s                23     -0.537513   5 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.088774D+00
+              MO Center= -4.1D-01, -4.4D-01,  1.8D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.864225   5 H  s                46      0.857201  10 C  px        
+    24     -0.795749   5 H  s                52     -0.797309  12 H  s         
+    32     -0.673969   6 C  py               31     -0.598125   6 C  px        
+    37      0.568220   8 H  s                20      0.565234   3 H  s         
+    50      0.542085  11 H  s                42     -0.503671  10 C  px        
+
+ Vector   44  Occ=0.000000D+00  E= 1.093293D+00
+              MO Center= -1.2D+00, -1.1D-01,  1.1D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      1.006395   4 H  s                22     -0.993522   4 H  s         
+    46     -0.732358  10 C  px               17      0.668282   2 C  py        
+    20      0.488362   3 H  s                45     -0.440873  10 C  s         
+    19     -0.363223   3 H  s                18      0.317297   2 C  pz        
+    38      0.303654   9 H  s                51      0.302569  12 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.137278D+00
+              MO Center=  1.2D+00,  3.7D-01,  2.0D-03, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.244499  10 C  py               17      1.035956   2 C  py        
+    31     -0.956704   6 C  px               37      0.958357   8 H  s         
+    16     -0.945956   2 C  px               32      0.925972   6 C  py        
+    52     -0.809374  12 H  s                36     -0.793777   8 H  s         
+    35      0.768367   7 H  s                50     -0.724274  11 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.152917D+00
+              MO Center= -4.2D-01, -3.3D-01,  1.8D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.133576   2 C  px                7      0.909213   1 C  px        
+    22      0.815832   4 H  s                31      0.715733   6 C  px        
+    24      0.678163   5 H  s                47      0.631908  10 C  py        
+    35     -0.565909   7 H  s                 9     -0.551291   1 C  pz        
+    15      0.544934   2 C  s                34      0.525019   7 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.223732D+00
+              MO Center=  3.2D-01, -1.4D-01,  1.7D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.301522   2 C  py               45     -1.875092  10 C  s         
+    31     -1.264007   6 C  px               30      1.245233   6 C  s         
+    47      1.047755  10 C  py               32     -0.913070   6 C  py        
+    46      0.914889  10 C  px               18     -0.797870   2 C  pz        
+    13     -0.673580   2 C  py               34     -0.645299   7 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.469314D+00
+              MO Center= -3.6D-02,  2.1D-01, -1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      3.675229   2 C  px               46     -1.880544  10 C  px        
+    30     -1.814645   6 C  s                 6      1.531615   1 C  s         
+    32     -1.018063   6 C  py               17      0.985495   2 C  py        
+    45     -0.897005  10 C  s                 7      0.696824   1 C  px        
+    12     -0.692615   2 C  px                8      0.679413   1 C  py        
+
+ Vector   49  Occ=0.000000D+00  E= 1.499704D+00
+              MO Center=  2.5D-01,  3.4D-01, -1.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      2.129715  10 C  s                 6      1.569668   1 C  s         
+    41     -1.211231  10 C  s                26     -0.965855   6 C  s         
+    30      0.937642   6 C  s                16      0.891148   2 C  px        
+    50     -0.701807  11 H  s                 2     -0.656886   1 C  s         
+    18     -0.596124   2 C  pz               46     -0.550170  10 C  px        
+
+ Vector   50  Occ=0.000000D+00  E= 1.667503D+00
+              MO Center=  8.5D-01,  7.6D-02,  1.4D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.791953   6 C  s                45     -2.688992  10 C  s         
+    17      1.629556   2 C  py               26     -1.550618   6 C  s         
+    41      1.167732  10 C  s                16     -1.112722   2 C  px        
+    15     -0.784089   2 C  s                31     -0.757960   6 C  px        
+    47      0.583851  10 C  py               18     -0.552087   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.885250D+00
+              MO Center= -4.1D-01, -1.9D-01,  8.5D-03, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.101244   1 C  s                45     -2.894343  10 C  s         
+    16      2.678192   2 C  px               30     -2.558603   6 C  s         
+    15      2.397305   2 C  s                 2     -1.558783   1 C  s         
+    17      1.411425   2 C  py               47      0.954351  10 C  py        
+    41      0.834557  10 C  s                32     -0.827934   6 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.081329D+00
+              MO Center= -2.6D-01, -2.2D-01, -1.2D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.234612   2 C  s                 6     -3.283222   1 C  s         
+    45     -2.029225  10 C  s                11     -1.821020   2 C  s         
+    30     -1.231560   6 C  s                 2      1.188178   1 C  s         
+    47      0.733509  10 C  py                7     -0.659578   1 C  px        
+    38     -0.496983   9 H  s                18     -0.477663   2 C  pz        
 
 
  center of mass
  --------------
- x =   0.07940258 y =  -0.09014298 z =   0.03979989
+ x =   0.07940102 y =  -0.09014381 z =   0.03979127
 
  moments of inertia (a.u.)
  ------------------
-         188.618421028159         -14.338389843732          -1.233855022941
-         -14.338389843732         217.048835265664          35.791825934256
-          -1.233855022941          35.791825934256         360.181085914855
+         188.617466670057         -14.338840235661          -1.233497022773
+         -14.338840235661         217.047542828073          35.790686689529
+          -1.233497022773          35.790686689529         360.179840174985
 
      Multipole analysis of the density
      ---------------------------------
@@ -18669,19 +27762,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.184473     -1.081703     -1.081703      1.978932
-     1   0 1 0     -0.398562      1.524156      1.524156     -3.446874
-     1   0 0 1     -0.009173     -0.503641     -0.503641      0.998110
+     1   1 0 0     -0.184513     -1.081703     -1.081703      1.978892
+     1   0 1 0     -0.398470      1.524212      1.524212     -3.446895
+     1   0 0 1     -0.009190     -0.503540     -0.503540      0.997890
 
-     2   2 0 0    -19.357977    -72.862336    -72.862336    126.366695
-     2   1 1 0      0.766354     -4.749382     -4.749382     10.265118
-     2   1 0 1     -0.113344     -0.125945     -0.125945      0.138547
-     2   0 2 0    -21.194547    -63.881476    -63.881476    106.568406
-     2   0 1 1     -0.022398     10.903806     10.903806    -21.830010
-     2   0 0 2    -20.115668    -19.685810    -19.685810     19.255951
+     2   2 0 0    -19.357910    -72.862008    -72.862008    126.366106
+     2   1 1 0      0.766482     -4.749462     -4.749462     10.265405
+     2   1 0 1     -0.113346     -0.125868     -0.125868      0.138389
+     2   0 2 0    -21.194347    -63.881140    -63.881140    106.567934
+     2   0 1 1     -0.022443     10.903476     10.903476    -21.829396
+     2   0 0 2    -20.115555    -19.685639    -19.685639     19.255724
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -18702,28 +27856,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.355040  -1.381735   0.278877    0.000337  -0.003087  -0.008981
-   2 C       0.150661  -0.010538   0.076251    0.044127  -0.039008   0.017279
-   3 H      -2.837284  -2.239576  -1.499392    0.002941   0.006714   0.011271
-   4 H      -3.863035  -0.105667   0.782763    0.005860  -0.008530  -0.002063
-   5 H      -2.288994  -2.862776   1.680176   -0.002177   0.007831  -0.008073
-   6 C       2.383776  -1.354186   0.415584   -0.051927   0.030676   0.033197
-   7 H       2.452382  -2.834865   1.800179    0.002421   0.020352   0.008534
-   8 H       4.134491  -0.292356   0.281205    0.001101  -0.001760  -0.001812
-   9 H       1.129094  -0.641944  -2.518661   -0.021422   0.027784  -0.050325
-  10 C       0.233348   2.481082  -0.564874    0.005072  -0.037305  -0.012588
-  11 H      -1.290714   3.724335  -0.094203    0.014454  -0.003087   0.013613
-  12 H       2.066516   3.398239  -0.668986   -0.000788  -0.000580  -0.000051
+   1 C      -2.355037  -1.381737   0.278867    0.000340  -0.003087  -0.008983
+   2 C       0.150645  -0.010537   0.076221    0.044112  -0.038993   0.017274
+   3 H      -2.837278  -2.239577  -1.499395    0.002942   0.006715   0.011272
+   4 H      -3.863025  -0.105666   0.782762    0.005860  -0.008530  -0.002062
+   5 H      -2.288986  -2.862770   1.680178   -0.002178   0.007831  -0.008073
+   6 C       2.383771  -1.354188   0.415561   -0.051921   0.030677   0.033192
+   7 H       2.452374  -2.834833   1.800207    0.002422   0.020350   0.008535
+   8 H       4.134480  -0.292353   0.281203    0.001100  -0.001761  -0.001811
+   9 H       1.129086  -0.641940  -2.518657   -0.021419   0.027781  -0.050324
+  10 C       0.233359   2.481081  -0.564854    0.005075  -0.037310  -0.012582
+  11 H      -1.290695   3.724312  -0.094191    0.014459  -0.003091   0.013613
+  12 H       2.066510   3.398222  -0.668981   -0.000792  -0.000582  -0.000052
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.11   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     5
- neb: final energy  -156.18633077641732     
+ neb: final energy  -156.18633111100391     
  neb: running bead                     6
 
                                  NWChem DFT Module
@@ -18733,6 +27887,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -18749,9 +27913,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -18780,7 +27944,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -18792,316 +27956,572 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    116.8
-   Time prior to 1st pass:    116.8
+   Time after variat. SCF:     21.6
+   Time prior to 1st pass:     21.6
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215997
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.963D+05 #integrals = 8.932D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1151894
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.1860543544 -2.78D+02  2.66D-04  1.43D-04   117.8
- d= 0,ls=0.0,diis     2   -156.1860745731 -2.02D-05  2.22D-04  2.29D-05   118.1
- d= 0,ls=0.0,diis     3   -156.1860644468  1.01D-05  1.97D-04  8.51D-05   118.3
- d= 0,ls=0.0,diis     4   -156.1860773901 -1.29D-05  3.08D-05  2.48D-06   118.7
- d= 0,ls=0.0,diis     5   -156.1860777827 -3.93D-07  7.65D-06  7.95D-08   118.9
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.1860777970 -1.43D-08  1.63D-06  2.77D-09   119.2
- d= 0,ls=0.0,diis     7   -156.1860777975 -5.06D-10  1.20D-06  6.22D-10   119.6
+ d= 0,ls=0.0,diis     1   -156.1860524868 -2.78D+02  2.66D-04  1.43D-04    21.6
+ d= 0,ls=0.0,diis     2   -156.1860726714 -2.02D-05  2.23D-04  2.32D-05    21.6
+ d= 0,ls=0.0,diis     3   -156.1860624281  1.02D-05  1.98D-04  8.61D-05    21.7
+ d= 0,ls=0.0,diis     4   -156.1860755288 -1.31D-05  3.06D-05  2.44D-06    21.7
+ d= 0,ls=0.0,diis     5   -156.1860759153 -3.86D-07  7.63D-06  7.95D-08    21.8
 
 
-         Total DFT energy =     -156.186077797472
-      One electron energy =     -448.927916990242
-           Coulomb energy =      195.705868575495
-    Exchange-Corr. energy =      -24.567998409337
- Nuclear repulsion energy =      121.603969026613
+         Total DFT energy =     -156.186075915284
+      One electron energy =     -448.927704603778
+           Coulomb energy =      195.705383661281
+    Exchange-Corr. energy =      -24.567976993763
+ Nuclear repulsion energy =      121.604222020976
 
- Numeric. integr. density =       31.999992670036
+ Numeric. integr. density =       31.999992669623
 
-     Total iterative time =      2.8s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
+ Vector    1  Occ=2.000000D+00  E=-1.015816D+01
+              MO Center=  1.0D-01, -4.6D-02,  5.2D-02, r^2= 2.9D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.986518   2 C  s                11      0.114716   2 C  s         
+    15     -0.110285   2 C  s                30      0.031581   6 C  s         
+    45      0.028502  10 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011911D+01
+              MO Center= -1.2D+00, -6.9D-01,  1.4D-01, r^2= 2.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.969371   1 C  s                40     -0.182254  10 C  s         
+     2      0.111252   1 C  s                 6     -0.095920   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011796D+01
+              MO Center=  9.4D-02,  1.2D+00, -3.6D-01, r^2= 2.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.968684  10 C  s                 1      0.181852   1 C  s         
+    41      0.105932  10 C  s                45     -0.078012  10 C  s         
+
  Vector    4  Occ=2.000000D+00  E=-1.007250D+01
               MO Center=  1.3D+00, -7.1D-01,  3.1D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985578   6 C  s         
+    25      0.985578   6 C  s                26      0.107491   6 C  s         
+    30     -0.081657   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.411195D-01
+ Vector    5  Occ=2.000000D+00  E=-8.411256D-01
               MO Center=  8.4D-02,  3.1D-02, -6.5D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.450278   2 C  s                 6      0.191192   1 C  s         
-    10     -0.177194   2 C  s                45      0.177876  10 C  s         
-    11      0.170531   2 C  s         
+    15      0.450288   2 C  s                 6      0.191195   1 C  s         
+    10     -0.177196   2 C  s                45      0.177864  10 C  s         
+    11      0.170533   2 C  s                30      0.123142   6 C  s         
+    41      0.109926  10 C  s                40     -0.104789  10 C  s         
+    26      0.092223   6 C  s                 2      0.090007   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.061841D-01
+ Vector    6  Occ=2.000000D+00  E=-7.061881D-01
               MO Center= -7.7D-01, -3.9D-01,  6.0D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.558541   1 C  s                45     -0.237646  10 C  s         
+     6      0.558539   1 C  s                45     -0.237637  10 C  s         
      1     -0.185188   1 C  s                 2      0.176106   1 C  s         
+    12     -0.135359   2 C  px               19      0.111490   3 H  s         
+    23      0.110390   5 H  s                21      0.107985   4 H  s         
+    13     -0.103218   2 C  py               30     -0.100640   6 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.638399D-01
+ Vector    7  Occ=2.000000D+00  E=-6.638414D-01
               MO Center=  5.6D-01,  1.0D-01,  1.1D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.398175   6 C  s                45     -0.380523  10 C  s         
-    13     -0.176981   2 C  py               26      0.163809   6 C  s         
-    25     -0.160789   6 C  s         
+    30      0.398165   6 C  s                45     -0.380524  10 C  s         
+    13     -0.176987   2 C  py               26      0.163807   6 C  s         
+    25     -0.160787   6 C  s                12      0.136972   2 C  px        
+    41     -0.136234  10 C  s                40      0.134802  10 C  s         
+    34      0.100949   7 H  s                49     -0.101041  11 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.311127D-01
+ Vector    8  Occ=2.000000D+00  E=-5.311147D-01
               MO Center=  3.0D-01,  2.7D-01,  1.8D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.476774   2 C  s                45     -0.313168  10 C  s         
-    30     -0.294511   6 C  s                43     -0.199323  10 C  py        
-     6     -0.167019   1 C  s         
+    15      0.476776   2 C  s                45     -0.313168  10 C  s         
+    30     -0.294513   6 C  s                43     -0.199318  10 C  py        
+     6     -0.167026   1 C  s                 3      0.124162   1 C  px        
+    49     -0.121151  11 H  s                51     -0.121736  12 H  s         
+    27     -0.110792   6 C  px               10     -0.106267   2 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.766350D-01
-              MO Center= -1.8D-01,  3.0D-03, -9.5D-02, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.766388D-01
+              MO Center= -1.8D-01,  2.9D-03, -9.5D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.185481  10 C  px               12      0.166033   2 C  px        
-    16      0.163653   2 C  px                3     -0.162705   1 C  px        
+    42      0.185472  10 C  px               12      0.166032   2 C  px        
+    16      0.163656   2 C  px                3     -0.162708   1 C  px        
+    14     -0.142800   2 C  pz                6      0.136280   1 C  s         
+    19      0.133740   3 H  s                49     -0.128276  11 H  s         
+     4     -0.125272   1 C  py               46      0.118325  10 C  px        
 
- Vector   10  Occ=2.000000D+00  E=-4.501582D-01
+ Vector   10  Occ=2.000000D+00  E=-4.501605D-01
               MO Center=  1.3D-01, -1.1D-01,  1.4D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.212487   6 C  px               13      0.199671   2 C  py        
-    30      0.191225   6 C  s                 4      0.188997   1 C  py        
-    43     -0.164756  10 C  py               17      0.152113   2 C  py        
+    27      0.212481   6 C  px               13      0.199679   2 C  py        
+    30      0.191234   6 C  s                 4      0.189001   1 C  py        
+    43     -0.164759  10 C  py               17      0.152123   2 C  py        
+     3     -0.136294   1 C  px                8      0.135723   1 C  py        
+    36      0.136023   8 H  s                21      0.131523   4 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.352226D-01
+ Vector   11  Occ=2.000000D+00  E=-4.352264D-01
               MO Center= -6.0D-01, -4.0D-01,  3.7D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.279192   1 C  pz                9      0.214041   1 C  pz        
-    19     -0.157654   3 H  s         
+     5      0.279192   1 C  pz                9      0.214042   1 C  pz        
+    19     -0.157650   3 H  s                20     -0.140942   3 H  s         
+    28      0.135566   6 C  py               21      0.123561   4 H  s         
+    14      0.121310   2 C  pz               12      0.113563   2 C  px        
+    13      0.111573   2 C  py               23      0.102286   5 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.791939D-01
+ Vector   12  Occ=2.000000D+00  E=-3.791955D-01
               MO Center= -5.1D-01, -5.1D-01,  2.7D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.232786   1 C  py               23     -0.204066   5 H  s         
-    24     -0.198328   5 H  s                 8      0.193518   1 C  py        
-    13     -0.185325   2 C  py               43      0.185053  10 C  py        
-    27     -0.175116   6 C  px        
+     4      0.232793   1 C  py               23     -0.204069   5 H  s         
+    24     -0.198327   5 H  s                 8      0.193525   1 C  py        
+    13     -0.185326   2 C  py               43      0.185047  10 C  py        
+    27     -0.175119   6 C  px               21      0.148577   4 H  s         
+    22      0.146476   4 H  s                 5     -0.134819   1 C  pz        
 
- Vector   13  Occ=2.000000D+00  E=-3.698974D-01
+ Vector   13  Occ=2.000000D+00  E=-3.698990D-01
               MO Center=  2.1D-01,  3.3D-01, -5.9D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.242716  10 C  px               28     -0.202266   6 C  py        
-    46      0.193222  10 C  px                4      0.177158   1 C  py        
-    51      0.169271  12 H  s                12     -0.159018   2 C  px        
-    52      0.159079  12 H  s                49     -0.154643  11 H  s         
+    42      0.242709  10 C  px               28     -0.202252   6 C  py        
+    46      0.193221  10 C  px                4      0.177158   1 C  py        
+    51      0.169273  12 H  s                12     -0.159043   2 C  px        
+    52      0.159082  12 H  s                49     -0.154639  11 H  s         
+    50     -0.137681  11 H  s                 8      0.136907   1 C  py        
 
- Vector   14  Occ=2.000000D+00  E=-3.516946D-01
+ Vector   14  Occ=2.000000D+00  E=-3.516974D-01
               MO Center= -7.7D-02,  5.2D-02, -2.7D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.244712   9 H  s                 5      0.190529   1 C  pz        
-    13     -0.168097   2 C  py                9      0.161640   1 C  pz        
-    29     -0.156454   6 C  pz               38      0.154078   9 H  s         
-    18     -0.151346   2 C  pz        
+    39      0.244726   9 H  s                 5      0.190530   1 C  pz        
+    13     -0.168073   2 C  py                9      0.161644   1 C  pz        
+    29     -0.156439   6 C  pz               38      0.154090   9 H  s         
+    18     -0.151357   2 C  pz               14     -0.148893   2 C  pz        
+    42     -0.149266  10 C  px               19     -0.148178   3 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.470930D-01
+ Vector   15  Occ=2.000000D+00  E=-3.470954D-01
               MO Center=  6.4D-01, -3.7D-01,  2.1D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.239439   1 C  px               37      0.221905   8 H  s         
-    27      0.211710   6 C  px               12     -0.204730   2 C  px        
-    36      0.202669   8 H  s                 7      0.189194   1 C  px        
-    28      0.166735   6 C  py               32      0.150758   6 C  py        
+     3      0.239422   1 C  px               37      0.221918   8 H  s         
+    27      0.211717   6 C  px               12     -0.204704   2 C  px        
+    36      0.202690   8 H  s                 7      0.189178   1 C  px        
+    28      0.166769   6 C  py               32      0.150780   6 C  py        
+    34     -0.148104   7 H  s                16     -0.145966   2 C  px        
 
- Vector   16  Occ=2.000000D+00  E=-1.558353D-01
+ Vector   16  Occ=2.000000D+00  E=-1.558334D-01
               MO Center=  7.3D-01,  7.2D-02, -1.4D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.417079  10 C  pz               33      0.394315   6 C  pz        
-    44     -0.298962  10 C  pz               29      0.288270   6 C  pz        
-    32      0.244647   6 C  py               28      0.208517   6 C  py        
-    18      0.179811   2 C  pz               39      0.177632   9 H  s         
+    48     -0.417092  10 C  pz               33      0.394315   6 C  pz        
+    44     -0.298967  10 C  pz               29      0.288267   6 C  pz        
+    32      0.244653   6 C  py               28      0.208525   6 C  py        
+    18      0.179792   2 C  pz               39      0.177601   9 H  s         
+    14      0.136808   2 C  pz               45      0.106874  10 C  s         
 
- Vector   17  Occ=0.000000D+00  E=-5.288637D-02
+ Vector   17  Occ=0.000000D+00  E=-5.288954D-02
               MO Center=  3.4D-01,  2.8D-01, -9.9D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.897574   9 H  s                48      0.406803  10 C  pz        
-    45     -0.340258  10 C  s                38      0.272803   9 H  s         
-    44      0.267547  10 C  pz               18      0.203091   2 C  pz        
-    30     -0.180487   6 C  s                15     -0.161061   2 C  s         
-    20      0.160544   3 H  s         
+    39      0.897572   9 H  s                48      0.406797  10 C  pz        
+    45     -0.340250  10 C  s                38      0.272804   9 H  s         
+    44      0.267541  10 C  pz               18      0.203092   2 C  pz        
+    30     -0.180490   6 C  s                15     -0.161060   2 C  s         
+    20      0.160545   3 H  s                33      0.138717   6 C  pz        
 
- Vector   18  Occ=0.000000D+00  E= 3.321821D-02
+ Vector   18  Occ=0.000000D+00  E= 3.321515D-02
               MO Center=  3.4D-01, -2.1D-01, -1.3D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.742630   2 C  pz               33     -0.429314   6 C  pz        
-    20      0.413951   3 H  s                14      0.381588   2 C  pz        
-    39      0.382629   9 H  s                45      0.306594  10 C  s         
-    30      0.293367   6 C  s                15     -0.273894   2 C  s         
-    48     -0.262721  10 C  pz               32     -0.253032   6 C  py        
+    18      0.742641   2 C  pz               33     -0.429307   6 C  pz        
+    20      0.413952   3 H  s                14      0.381594   2 C  pz        
+    39      0.382661   9 H  s                45      0.306585  10 C  s         
+    30      0.293351   6 C  s                15     -0.273931   2 C  s         
+    48     -0.262727  10 C  pz               32     -0.253023   6 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.335908D-01
+ Vector   19  Occ=0.000000D+00  E= 1.335920D-01
               MO Center= -3.6D-01, -9.1D-02,  2.1D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.560334   1 C  s                22     -0.872846   4 H  s         
-    24     -0.868232   5 H  s                52     -0.787951  12 H  s         
-    45      0.706785  10 C  s                37     -0.615062   8 H  s         
-    20     -0.564856   3 H  s                30      0.510203   6 C  s         
-    47      0.506665  10 C  py               50     -0.468809  11 H  s         
+     6      1.560393   1 C  s                22     -0.872909   4 H  s         
+    24     -0.868244   5 H  s                52     -0.787915  12 H  s         
+    45      0.706767  10 C  s                37     -0.615019   8 H  s         
+    20     -0.564879   3 H  s                30      0.510169   6 C  s         
+    47      0.506661  10 C  py               50     -0.468820  11 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.650931D-01
+ Vector   20  Occ=0.000000D+00  E= 1.650930D-01
               MO Center= -5.3D-01,  5.5D-01,  9.3D-02, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.027749  11 H  s                22      0.962312   4 H  s         
-    52     -0.865026  12 H  s                 7      0.816716   1 C  px        
-    46      0.810334  10 C  px               24     -0.628397   5 H  s         
-     8     -0.365811   1 C  py               15     -0.332600   2 C  s         
-    37     -0.332147   8 H  s                31      0.289453   6 C  px        
+    50      1.027657  11 H  s                22      0.962490   4 H  s         
+    52     -0.864960  12 H  s                 7      0.816699   1 C  px        
+    46      0.810269  10 C  px               24     -0.628692   5 H  s         
+     8     -0.366065   1 C  py               15     -0.332535   2 C  s         
+    37     -0.332002   8 H  s                31      0.289416   6 C  px        
 
- Vector   21  Occ=0.000000D+00  E= 1.716924D-01
+ Vector   21  Occ=0.000000D+00  E= 1.716927D-01
               MO Center= -1.3D-01, -7.0D-01,  4.9D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.065021   5 H  s                 8      0.994160   1 C  py        
-    35      0.863068   7 H  s                22     -0.755995   4 H  s         
-    37     -0.743582   8 H  s                32      0.559907   6 C  py        
-    33     -0.408396   6 C  pz               52     -0.390993  12 H  s         
-    15     -0.343685   2 C  s                 4      0.265729   1 C  py        
+    24      1.064874   5 H  s                 8      0.994085   1 C  py        
+    35      0.863072   7 H  s                22     -0.755760   4 H  s         
+    37     -0.743650   8 H  s                32      0.559890   6 C  py        
+    33     -0.408402   6 C  pz               52     -0.391246  12 H  s         
+    15     -0.343804   2 C  s                 4      0.265709   1 C  py        
 
- Vector   22  Occ=0.000000D+00  E= 1.850509D-01
+ Vector   22  Occ=0.000000D+00  E= 1.850505D-01
               MO Center= -5.6D-01,  1.1D-01, -2.2D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.799228   1 C  s                45     -1.150963  10 C  s         
-    20     -1.131643   3 H  s                50      0.971524  11 H  s         
-    52      0.699614  12 H  s                22     -0.575208   4 H  s         
-    47     -0.534662  10 C  py               15     -0.521979   2 C  s         
-    24     -0.475822   5 H  s                30     -0.470082   6 C  s         
+     6      1.799204   1 C  s                45     -1.150972  10 C  s         
+    20     -1.131692   3 H  s                50      0.971542  11 H  s         
+    52      0.699630  12 H  s                22     -0.575143   4 H  s         
+    47     -0.534687  10 C  py               15     -0.522071   2 C  s         
+    24     -0.475747   5 H  s                30     -0.470060   6 C  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.068750D-01
+ Vector   23  Occ=0.000000D+00  E= 2.068752D-01
               MO Center= -7.3D-01, -1.5D-01, -2.2D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -1.371454  10 C  s                20      1.303257   3 H  s         
-     9      1.125750   1 C  pz               15      0.815241   2 C  s         
-    22     -0.711414   4 H  s                50      0.695485  11 H  s         
-    52      0.694550  12 H  s                24     -0.653386   5 H  s         
-    18     -0.465880   2 C  pz               30      0.393613   6 C  s         
+    45     -1.371293  10 C  s                20      1.303414   3 H  s         
+     9      1.125923   1 C  pz               15      0.815261   2 C  s         
+    22     -0.711576   4 H  s                50      0.695419  11 H  s         
+    52      0.694426  12 H  s                24     -0.653564   5 H  s         
+    18     -0.465887   2 C  pz               30      0.393030   6 C  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.124030D-01
-              MO Center=  8.7D-01, -5.2D-01,  4.1D-01, r^2= 5.5D+00
+ Vector   24  Occ=0.000000D+00  E= 2.124065D-01
+              MO Center=  8.7D-01, -5.1D-01,  4.1D-01, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.896470   6 C  s                37     -1.150767   8 H  s         
-    35     -1.065295   7 H  s                45     -0.817517  10 C  s         
-    20     -0.618209   3 H  s                 9     -0.609560   1 C  pz        
-    24      0.561495   5 H  s                22      0.497880   4 H  s         
-    52      0.489097  12 H  s                50      0.420876  11 H  s         
+    30      1.896632   6 C  s                37     -1.150890   8 H  s         
+    35     -1.065417   7 H  s                45     -0.817915  10 C  s         
+    20     -0.617808   3 H  s                 9     -0.609212   1 C  pz        
+    24      0.561304   5 H  s                22      0.497665   4 H  s         
+    52      0.489258  12 H  s                50      0.421063  11 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.519654D-01
+ Vector   25  Occ=0.000000D+00  E= 2.519679D-01
               MO Center=  2.5D-01,  1.9D-01,  2.5D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.058274  11 H  s                46      0.998909  10 C  px        
-    52     -0.967780  12 H  s                15      0.887456   2 C  s         
-    35     -0.849083   7 H  s                37      0.833564   8 H  s         
-     7     -0.769687   1 C  px               24      0.771846   5 H  s         
-    32     -0.689103   6 C  py               22     -0.618868   4 H  s         
+    50      1.058304  11 H  s                46      0.998960  10 C  px        
+    52     -0.967829  12 H  s                15      0.887753   2 C  s         
+    35     -0.848974   7 H  s                37      0.833544   8 H  s         
+     7     -0.769785   1 C  px               24      0.771809   5 H  s         
+    32     -0.689066   6 C  py               22     -0.618802   4 H  s         
 
  Vector   26  Occ=0.000000D+00  E= 2.622270D-01
               MO Center= -1.8D-01, -4.4D-01,  3.0D-01, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.739847   2 C  s                 6     -1.149407   1 C  s         
-    35      0.961309   7 H  s                 7     -0.895363   1 C  px        
-     8     -0.842895   1 C  py               45     -0.816482  10 C  s         
-    30     -0.786700   6 C  s                16     -0.714805   2 C  px        
-    31      0.713641   6 C  px               47      0.688879  10 C  py        
+    15      2.739770   2 C  s                 6     -1.149322   1 C  s         
+    35      0.961457   7 H  s                 7     -0.895275   1 C  px        
+     8     -0.842912   1 C  py               45     -0.816503  10 C  s         
+    30     -0.786734   6 C  s                16     -0.714739   2 C  px        
+    31      0.713658   6 C  px               47      0.688902  10 C  py        
 
- Vector   27  Occ=0.000000D+00  E= 3.725493D-01
+ Vector   27  Occ=0.000000D+00  E= 3.725490D-01
               MO Center=  3.9D-01,  3.4D-01, -4.5D-02, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.166591   2 C  s                16      1.961348   2 C  px        
-    45     -1.852977  10 C  s                47      1.766722  10 C  py        
-    17      1.702034   2 C  py               32     -1.433339   6 C  py        
-    30     -1.181585   6 C  s                 7      1.087231   1 C  px        
-     6      0.953452   1 C  s                35     -0.844480   7 H  s         
+    15      2.166536   2 C  s                16      1.961356   2 C  px        
+    45     -1.852966  10 C  s                47      1.766730  10 C  py        
+    17      1.702050   2 C  py               32     -1.433329   6 C  py        
+    30     -1.181577   6 C  s                 7      1.087253   1 C  px        
+     6      0.953479   1 C  s                35     -0.844486   7 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.279870D-01
+ Vector   28  Occ=0.000000D+00  E= 4.279874D-01
               MO Center=  7.7D-01, -1.7D-01,  1.2D-01, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.303512   2 C  py               30      2.302067   6 C  s         
-    31     -2.276272   6 C  px               16     -2.008721   2 C  px        
-    47      1.383592  10 C  py               45     -1.301230  10 C  s         
-    15     -0.952471   2 C  s                46      0.859349  10 C  px        
-    52     -0.842774  12 H  s                 8     -0.834068   1 C  py        
+    17      2.303474   2 C  py               30      2.302001   6 C  s         
+    31     -2.276256   6 C  px               16     -2.008705   2 C  px        
+    47      1.383589  10 C  py               45     -1.301182  10 C  s         
+    15     -0.952437   2 C  s                46      0.859373  10 C  px        
+    52     -0.842816  12 H  s                 8     -0.834079   1 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.460276D-01
+ Vector   29  Occ=0.000000D+00  E= 6.460256D-01
               MO Center= -5.0D-01, -1.0D-01,  7.9D-03, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.628274   1 C  py                4     -0.466779   1 C  py        
-    46     -0.416806  10 C  px               23      0.400091   5 H  s         
-    43      0.359405  10 C  py               27     -0.353570   6 C  px        
-    21     -0.339499   4 H  s                42      0.336700  10 C  px        
-    47     -0.275615  10 C  py                9     -0.273879   1 C  pz        
+     8      0.628280   1 C  py                4     -0.466783   1 C  py        
+    46     -0.416812  10 C  px               23      0.400087   5 H  s         
+    43      0.359403  10 C  py               27     -0.353569   6 C  px        
+    21     -0.339498   4 H  s                42      0.336699  10 C  px        
+    47     -0.275617  10 C  py                9     -0.273880   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.730420D-01
+              MO Center= -3.6D-01, -3.9D-01, -4.0D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.822692   1 C  px                3     -0.609456   1 C  px        
+     9     -0.552485   1 C  pz               46     -0.551873  10 C  px        
+    32     -0.527745   6 C  py               16      0.419764   2 C  px        
+    39      0.385159   9 H  s                47      0.368122  10 C  py        
+    28      0.344385   6 C  py               42      0.313086  10 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.113488D-01
+              MO Center= -6.4D-01, -3.6D-01,  2.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.751335   1 C  px                9      0.681806   1 C  pz        
+     8      0.613480   1 C  py                3     -0.470344   1 C  px        
+    15     -0.445256   2 C  s                19      0.416468   3 H  s         
+    14     -0.393210   2 C  pz               16      0.380931   2 C  px        
+     5     -0.372814   1 C  pz               44     -0.367175  10 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.458617D-01
+              MO Center=  1.7D-01,  2.5D-01, -3.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.918302   9 H  s                47      0.739640  10 C  py        
+    18      0.582471   2 C  pz                7     -0.554044   1 C  px        
+    16     -0.555239   2 C  px               43     -0.490901  10 C  py        
+    14     -0.481425   2 C  pz               31      0.450948   6 C  px        
+    38     -0.438370   9 H  s                15      0.386045   2 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.694452D-01
+              MO Center=  1.4D-01,  4.9D-01, -2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.777365  10 C  pz               44      0.760821  10 C  pz        
+     9      0.729067   1 C  pz               39     -0.669600   9 H  s         
+    38      0.424111   9 H  s                18     -0.367923   2 C  pz        
+    19      0.313836   3 H  s                36      0.311467   8 H  s         
+     8      0.282964   1 C  py                5     -0.281019   1 C  pz        
+
+ Vector   34  Occ=0.000000D+00  E= 7.943745D-01
+              MO Center=  4.6D-01,  1.3D-01, -7.3D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.780029   1 C  pz               16     -0.674726   2 C  px        
+    18     -0.671286   2 C  pz               48      0.582799  10 C  pz        
+    28      0.525020   6 C  py               32     -0.485563   6 C  py        
+    44     -0.467477  10 C  pz               30      0.415973   6 C  s         
+    29      0.327223   6 C  pz               51      0.325177  12 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.023666D-01
+              MO Center=  9.3D-01, -1.8D-01, -6.1D-03, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.017780   6 C  pz               18     -0.803199   2 C  pz        
+    29     -0.791395   6 C  pz               47      0.580901  10 C  py        
+    48      0.523616  10 C  pz               15      0.382732   2 C  s         
+    14      0.373410   2 C  pz               43     -0.332888  10 C  py        
+    44     -0.309358  10 C  pz               16     -0.262168   2 C  px        
+
+ Vector   36  Occ=0.000000D+00  E= 8.557871D-01
+              MO Center=  3.1D-01,  2.2D-01,  1.6D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.059520   2 C  py               47      0.980415  10 C  py        
+    18     -0.667575   2 C  pz               13     -0.611047   2 C  py        
+     7      0.494604   1 C  px               34      0.457031   7 H  s         
+    51     -0.404949  12 H  s                43     -0.397090  10 C  py        
+    49     -0.385193  11 H  s                14      0.379756   2 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.669532D-01
+              MO Center=  4.0D-01, -3.7D-01,  2.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.152239   2 C  px               31      0.796499   6 C  px        
+    12     -0.723967   2 C  px                7      0.691097   1 C  px        
+    36     -0.477533   8 H  s                27     -0.473414   6 C  px        
+     8      0.425238   1 C  py               33      0.422789   6 C  pz        
+    18     -0.391335   2 C  pz               32     -0.335177   6 C  py        
+
+ Vector   38  Occ=0.000000D+00  E= 9.224281D-01
+              MO Center= -3.0D-01, -1.7D-01, -1.4D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.851732   2 C  py                8     -1.405607   1 C  py        
+    45     -1.021414  10 C  s                30      0.959460   6 C  s         
+    22      0.756431   4 H  s                 7      0.705497   1 C  px        
+    50      0.587029  11 H  s                 4      0.582904   1 C  py        
+    39     -0.524194   9 H  s                24     -0.512024   5 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.532213D-01
+              MO Center= -3.3D-02, -2.2D-01, -1.6D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.429463   2 C  px               30     -1.048740   6 C  s         
+     8      1.038565   1 C  py               17     -0.839744   2 C  py        
+    46     -0.784608  10 C  px               24      0.710632   5 H  s         
+    45      0.683484  10 C  s                39     -0.628777   9 H  s         
+     7     -0.614515   1 C  px               52      0.547573  12 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 1.005422D+00
+              MO Center=  5.1D-02,  2.4D-01, -1.0D-01, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.379194  10 C  px                9     -1.051994   1 C  pz        
+    52     -1.013157  12 H  s                16     -0.863625   2 C  px        
+    50      0.823881  11 H  s                20     -0.755227   3 H  s         
+     6     -0.723237   1 C  s                42     -0.686105  10 C  px        
+    18      0.677855   2 C  pz               37     -0.671928   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.051032D+00
+              MO Center= -5.1D-01, -1.1D-01, -2.6D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.098450  10 C  px               20      1.079610   3 H  s         
+    50      0.929042  11 H  s                16     -0.803443   2 C  px        
+    19     -0.711870   3 H  s                32      0.686543   6 C  py        
+     6     -0.666165   1 C  s                 9      0.648956   1 C  pz        
+    17     -0.614394   2 C  py               52     -0.544935  12 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.067825D+00
+              MO Center=  1.8D-01, -3.6D-01,  3.4D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.285703   6 C  py               35      1.155590   7 H  s         
+    37     -1.044358   8 H  s                22      0.989576   4 H  s         
+    31      0.785268   6 C  px               46     -0.732020  10 C  px        
+     8     -0.663541   1 C  py               17     -0.653940   2 C  py        
+    50     -0.629657  11 H  s                52      0.608736  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.088744D+00
+              MO Center= -5.5D-01, -2.0D-01,  1.1D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.895256  10 C  px               21      0.858503   4 H  s         
+    22     -0.791899   4 H  s                37     -0.788170   8 H  s         
+    20      0.575251   3 H  s                31      0.560343   6 C  px        
+    52      0.560473  12 H  s                35      0.538076   7 H  s         
+    33     -0.516742   6 C  pz               32      0.496927   6 C  py        
+
+ Vector   44  Occ=0.000000D+00  E= 1.093064D+00
+              MO Center= -7.4D-01, -1.0D+00,  3.9D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      1.008096   5 H  s                24     -0.991468   5 H  s         
+    32     -0.650877   6 C  py               18      0.533416   2 C  pz        
+    16      0.480222   2 C  px               20      0.481153   3 H  s         
+    30     -0.435268   6 C  s                31     -0.403195   6 C  px        
+    19     -0.360471   3 H  s                46      0.320660  10 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.137314D+00
+              MO Center=  1.1D+00,  7.0D-01, -9.9D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.373086   2 C  py               47      1.358184  10 C  py        
+    52     -0.958215  12 H  s                31     -0.890751   6 C  px        
+    37      0.811150   8 H  s                51      0.792333  12 H  s         
+    50     -0.767832  11 H  s                35      0.722970   7 H  s         
+    32      0.716598   6 C  py               36     -0.592295   8 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.152914D+00
+              MO Center= -4.7D-01, -2.5D-01,  1.6D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.916696   2 C  py                7      0.838126   1 C  px        
+    16      0.833733   2 C  px               24      0.818628   5 H  s         
+    22      0.675816   4 H  s                47      0.634865  10 C  py        
+     9     -0.588727   1 C  pz               50     -0.561166  11 H  s         
+    15      0.546765   2 C  s                35     -0.531454   7 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.223845D+00
+              MO Center=  1.3D-01,  1.9D-01, -8.1D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.549969   2 C  px               17     -2.133236   2 C  py        
+    30     -1.873076   6 C  s                46     -1.535748  10 C  px        
+    31      1.422084   6 C  px               45      1.246585  10 C  s         
+    18      0.846668   2 C  pz               49     -0.645879  11 H  s         
+    34      0.635016   7 H  s                51      0.528718  12 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.469307D+00
+              MO Center=  2.7D-01, -3.2D-01, -2.4D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.928063   2 C  px               17      2.311583   2 C  py        
+    45     -1.810550  10 C  s                 6      1.530607   1 C  s         
+    32     -1.508860   6 C  py               46     -1.040745  10 C  px        
+    30     -0.896347   6 C  s                18     -0.886551   2 C  pz        
+    31     -0.860713   6 C  px                7      0.835291   1 C  px        
+
+ Vector   49  Occ=0.000000D+00  E= 1.499682D+00
+              MO Center=  5.0D-01, -1.1D-01,  3.5D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.124219   6 C  s                 6      1.568421   1 C  s         
+    26     -1.209672   6 C  s                41     -0.969019  10 C  s         
+    18     -0.955133   2 C  pz               45      0.946002  10 C  s         
+    35     -0.700458   7 H  s                17      0.668345   2 C  py        
+     2     -0.656507   1 C  s                 9      0.506321   1 C  pz        
+
+ Vector   50  Occ=0.000000D+00  E= 1.667451D+00
+              MO Center=  5.7D-01,  5.7D-01, -7.4D-03, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      3.783413  10 C  s                30     -2.701374   6 C  s         
+    17     -1.809201   2 C  py               41     -1.547832  10 C  s         
+    26      1.171897   6 C  s                16      0.829964   2 C  px        
+    15     -0.772973   2 C  s                47     -0.762161  10 C  py        
+    31      0.622906   6 C  px               48      0.541966  10 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.885474D+00
+              MO Center= -3.1D-01, -3.7D-01,  6.1D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.106258   1 C  s                30     -2.888689   6 C  s         
+    16      2.682798   2 C  px               45     -2.564671  10 C  s         
+    15      2.393374   2 C  s                 2     -1.559723   1 C  s         
+    17      1.411208   2 C  py               32     -1.067253   6 C  py        
+    26      0.832331   6 C  s                11     -0.792304   2 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.081289D+00
+              MO Center= -2.1D-01, -2.9D-01, -9.3D-02, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.240044   2 C  s                 6     -3.278569   1 C  s         
+    30     -2.032888   6 C  s                11     -1.822290   2 C  s         
+    45     -1.239059  10 C  s                 2      1.186982   1 C  s         
+     7     -0.667670   1 C  px               32     -0.578511   6 C  py        
+    31      0.494918   6 C  px               38     -0.497351   9 H  s         
 
 
  center of mass
  --------------
- x =   0.09942435 y =  -0.12571712 z =   0.05052842
+ x =   0.09942483 y =  -0.12571883 z =   0.05052282
 
  moments of inertia (a.u.)
  ------------------
-         190.642780280264         -17.290838818087          -6.394444837391
-         -17.290838818087         221.165577418495          45.331618020273
-          -6.394444837391          45.331618020273         354.043769530645
+         190.641909899735         -17.291224119028          -6.394464378446
+         -17.291224119028         221.164759807205          45.330935973727
+          -6.394464378446          45.330935973727         354.042642416383
 
      Multipole analysis of the density
      ---------------------------------
@@ -19110,19 +28530,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.417878     -1.453694     -1.453694      2.489510
-     1   0 1 0      0.013168      2.183611      2.183611     -4.354055
-     1   0 0 1     -0.134754     -0.703227     -0.703227      1.271700
+     1   1 0 0     -0.417858     -1.453690     -1.453690      2.489522
+     1   0 1 0      0.013125      2.183612      2.183612     -4.354098
+     1   0 0 1     -0.134746     -0.703151     -0.703151      1.271557
 
-     2   2 0 0    -19.975476    -72.489928    -72.489928    125.004380
-     2   1 1 0      1.096654     -5.493958     -5.493958     12.084570
-     2   1 0 1     -0.561374     -1.953207     -1.953207      3.345041
-     2   0 2 0    -20.427043    -62.412625    -62.412625    104.398208
-     2   0 1 1      0.362372     14.114422     14.114422    -27.866473
-     2   0 0 2    -20.413029    -21.757059    -21.757059     23.101089
+     2   2 0 0    -19.975277    -72.489602    -72.489602    125.003927
+     2   1 1 0      1.096708     -5.494047     -5.494047     12.084801
+     2   1 0 1     -0.561330     -1.953188     -1.953188      3.345047
+     2   0 2 0    -20.427041    -62.412382    -62.412382    104.397722
+     2   0 1 1      0.362314     14.114177     14.114177    -27.866039
+     2   0 0 2    -20.412821    -21.756891    -21.756891     23.100960
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -19143,28 +28624,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.330111  -1.425992   0.292459   -0.000177  -0.002186  -0.009313
-   2 C       0.193431  -0.086561   0.099146   -0.010885   0.058956  -0.011846
-   3 H      -2.858420  -2.202173  -1.510071    0.004305   0.004257   0.011995
-   4 H      -3.813178  -0.151679   0.873663    0.007021  -0.008517  -0.003221
-   5 H      -2.257829  -2.960404   1.632978   -0.003121   0.007404  -0.006792
-   6 C       2.386006  -1.343103   0.590548   -0.024237   0.014245  -0.027833
-   7 H       2.430053  -2.879083   1.904162    0.002243   0.018946   0.006808
-   8 H       4.152218  -0.307673   0.446733   -0.000918  -0.000431  -0.000154
-   9 H       0.857388  -0.157798  -2.665406    0.022490  -0.050117  -0.026991
-  10 C       0.265535   2.408843  -0.721597   -0.011638  -0.040657   0.054246
-  11 H      -1.218700   3.678611  -0.172076    0.015243  -0.002789   0.015648
-  12 H       2.108809   3.307026  -0.801621   -0.000326   0.000888  -0.002549
+   1 C      -2.330108  -1.425993   0.292452   -0.000175  -0.002183  -0.009314
+   2 C       0.193423  -0.086572   0.099121   -0.010886   0.058946  -0.011840
+   3 H      -2.858417  -2.202171  -1.510075    0.004306   0.004258   0.011996
+   4 H      -3.813169  -0.151678   0.873665    0.007022  -0.008518  -0.003221
+   5 H      -2.257821  -2.960399   1.632976   -0.003122   0.007403  -0.006791
+   6 C       2.386006  -1.343099   0.590542   -0.024240   0.014251  -0.027830
+   7 H       2.430042  -2.879054   1.904173    0.002243   0.018948   0.006807
+   8 H       4.152203  -0.307669   0.446735   -0.000920  -0.000433  -0.000153
+   9 H       0.857380  -0.157801  -2.665407    0.022488  -0.050110  -0.026996
+  10 C       0.265543   2.408841  -0.721587   -0.011631  -0.040656   0.054243
+  11 H      -1.218685   3.678597  -0.172052    0.015246  -0.002792   0.015646
+  12 H       2.108804   3.307010  -0.801622   -0.000332   0.000886  -0.002549
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     6
- neb: final energy  -156.18607779747202     
+ neb: final energy  -156.18607591528394     
  neb: running bead                     7
 
                                  NWChem DFT Module
@@ -19174,6 +28655,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -19190,9 +28681,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -19221,7 +28712,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -19233,314 +28724,573 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    120.2
-   Time prior to 1st pass:    120.2
+   Time after variat. SCF:     22.0
+   Time prior to 1st pass:     22.0
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215997
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.958D+05 #integrals = 8.928D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1151894
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2449512525 -2.78D+02  2.76D-04  1.42D-04   120.9
- d= 0,ls=0.0,diis     2   -156.2449774685 -2.62D-05  1.02D-04  9.05D-06   121.2
- d= 0,ls=0.0,diis     3   -156.2449758136  1.65D-06  7.92D-05  2.13D-05   121.5
- d= 0,ls=0.0,diis     4   -156.2449787156 -2.90D-06  1.21D-05  2.02D-07   121.8
- d= 0,ls=0.0,diis     5   -156.2449787488 -3.33D-08  2.55D-06  2.17D-08   122.1
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2449787514 -2.62D-09  1.01D-06  1.69D-09   122.4
- d= 0,ls=0.0,diis     7   -156.2449787517 -2.69D-10  3.49D-07  9.71D-11   122.7
+ d= 0,ls=0.0,diis     1   -156.2449486864 -2.78D+02  2.76D-04  1.42D-04    22.1
+ d= 0,ls=0.0,diis     2   -156.2449748754 -2.62D-05  1.03D-04  9.21D-06    22.1
+ d= 0,ls=0.0,diis     3   -156.2449731922  1.68D-06  7.98D-05  2.17D-05    22.2
+ d= 0,ls=0.0,diis     4   -156.2449761426 -2.95D-06  1.20D-05  2.01D-07    22.2
+ d= 0,ls=0.0,diis     5   -156.2449761756 -3.30D-08  2.53D-06  2.14D-08    22.2
 
 
-         Total DFT energy =     -156.244978751707
-      One electron energy =     -448.717926833979
-           Coulomb energy =      195.601148401225
-    Exchange-Corr. energy =      -24.577522416671
- Nuclear repulsion energy =      121.449322097718
+         Total DFT energy =     -156.244976175637
+      One electron energy =     -448.718304104595
+           Coulomb energy =      195.601347319403
+    Exchange-Corr. energy =      -24.577522896677
+ Nuclear repulsion energy =      121.449503506231
 
- Numeric. integr. density =       32.000021932700
+ Numeric. integr. density =       32.000021930784
 
-     Total iterative time =      2.5s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.007550D+01
+ Vector    1  Occ=2.000000D+00  E=-1.013896D+01
+              MO Center=  1.6D-01,  1.2D+00, -4.6D-01, r^2= 5.6D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.979103  10 C  s                10     -0.115387   2 C  s         
+    41      0.108998  10 C  s                45     -0.085433  10 C  s         
+    15      0.025896   2 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.013660D+01
+              MO Center=  1.2D-01, -6.2D-02,  6.2D-02, r^2= 5.6D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.979423   2 C  s                40      0.115650  10 C  s         
+    11      0.112169   2 C  s                15     -0.101015   2 C  s         
+    30      0.031844   6 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011325D+01
+              MO Center= -1.2D+00, -7.8D-01,  1.6D-01, r^2= 3.0D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.986156   1 C  s                 2      0.112773   1 C  s         
+     6     -0.096052   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.007549D+01
               MO Center=  1.3D+00, -7.0D-01,  4.0D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985500   6 C  s         
+    25      0.985500   6 C  s                26      0.107105   6 C  s         
+    30     -0.081953   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.325576D-01
+ Vector    5  Occ=2.000000D+00  E=-8.325587D-01
               MO Center=  9.7D-02,  8.2D-02, -7.7D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.395990   2 C  s                45      0.239223  10 C  s         
-     6      0.184976   1 C  s                10     -0.170517   2 C  s         
-    11      0.167892   2 C  s         
+    15      0.395987   2 C  s                45      0.239227  10 C  s         
+     6      0.184978   1 C  s                10     -0.170517   2 C  s         
+    11      0.167891   2 C  s                30      0.136006   6 C  s         
+    41      0.117667  10 C  s                40     -0.116004  10 C  s         
+    26      0.092612   6 C  s                 2      0.087649   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.022544D-01
+ Vector    6  Occ=2.000000D+00  E=-7.022563D-01
               MO Center= -7.5D-01, -2.9D-01,  2.1D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.548904   1 C  s                45     -0.317038  10 C  s         
-     1     -0.181436   1 C  s                 2      0.172018   1 C  s         
+     6      0.548900   1 C  s                45     -0.317048  10 C  s         
+     1     -0.181434   1 C  s                 2      0.172017   1 C  s         
+    13     -0.115310   2 C  py               12     -0.111812   2 C  px        
+    23      0.108907   5 H  s                40      0.109382  10 C  s         
+    19      0.107045   3 H  s                41     -0.106727  10 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.678707D-01
+ Vector    7  Occ=2.000000D+00  E=-6.678709D-01
               MO Center=  6.0D-01, -8.1D-02,  1.7D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.416418   6 C  s                45     -0.346208  10 C  s         
+    30      0.416410   6 C  s                45     -0.346205  10 C  s         
     26      0.176446   6 C  s                25     -0.170688   6 C  s         
-    12      0.150621   2 C  px        
+    12      0.150624   2 C  px               13     -0.140406   2 C  py        
+     6     -0.135568   1 C  s                40      0.115518  10 C  s         
+    41     -0.115103  10 C  s                15      0.107861   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.301799D-01
+ Vector    8  Occ=2.000000D+00  E=-5.301823D-01
               MO Center=  2.8D-01,  3.3D-01, -8.0D-03, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.453126   2 C  s                45     -0.291008  10 C  s         
-    30     -0.261984   6 C  s                43     -0.227942  10 C  py        
-     6     -0.168613   1 C  s         
+    15      0.453117   2 C  s                45     -0.291000  10 C  s         
+    30     -0.261980   6 C  s                43     -0.227950  10 C  py        
+     6     -0.168616   1 C  s                49     -0.128643  11 H  s         
+    51     -0.124655  12 H  s                 3      0.118498   1 C  px        
+    27     -0.111397   6 C  px               10     -0.110673   2 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.740961D-01
+ Vector    9  Occ=2.000000D+00  E=-4.740981D-01
               MO Center= -1.3D-01,  2.2D-01, -1.4D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.205827  10 C  px               49     -0.158082  11 H  s         
-     3     -0.155213   1 C  px        
+    42      0.205836  10 C  px               49     -0.158085  11 H  s         
+     3     -0.155213   1 C  px               12      0.144536   2 C  px        
+    46      0.141857  10 C  px               16      0.136327   2 C  px        
+     6      0.132927   1 C  s                14     -0.128277   2 C  pz        
+    15     -0.125753   2 C  s                19      0.118578   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.504142D-01
+ Vector   10  Occ=2.000000D+00  E=-4.504149D-01
               MO Center=  3.4D-01, -1.7D-01,  1.7D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.230815   6 C  px               30      0.200365   6 C  s         
-    13      0.167972   2 C  py                4      0.166175   1 C  py        
-    42     -0.154616  10 C  px        
+    27      0.230817   6 C  px               30      0.200373   6 C  s         
+    13      0.167978   2 C  py                4      0.166169   1 C  py        
+    42     -0.154618  10 C  px               43     -0.138844  10 C  py        
+    36      0.137846   8 H  s                51     -0.132460  12 H  s         
+    12     -0.122478   2 C  px               23     -0.121226   5 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.300450D-01
+ Vector   11  Occ=2.000000D+00  E=-4.300464D-01
               MO Center= -5.5D-01, -4.1D-01,  5.3D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.240656   1 C  pz                9      0.182330   1 C  pz        
-    21      0.163518   4 H  s                28      0.162875   6 C  py        
+     5      0.240662   1 C  pz                9      0.182334   1 C  pz        
+    21      0.163517   4 H  s                28      0.162871   6 C  py        
+    19     -0.141163   3 H  s                22      0.137934   4 H  s         
+    13      0.132870   2 C  py                3     -0.130985   1 C  px        
+    20     -0.128264   3 H  s                14      0.113737   2 C  pz        
 
- Vector   12  Occ=2.000000D+00  E=-3.873074D-01
-              MO Center= -7.5D-02, -3.7D-01,  2.8D-02, r^2= 3.5D+00
+ Vector   12  Occ=2.000000D+00  E=-3.873080D-01
+              MO Center= -7.4D-02, -3.7D-01,  2.8D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.224787   1 C  pz               28     -0.200507   6 C  py        
-     9      0.181745   1 C  pz               19     -0.158876   3 H  s         
-    12     -0.151649   2 C  px               35      0.150672   7 H  s         
+     5      0.224779   1 C  pz               28     -0.200512   6 C  py        
+     9      0.181739   1 C  pz               19     -0.158877   3 H  s         
+    12     -0.151663   2 C  px               35      0.150673   7 H  s         
+    34      0.148878   7 H  s                20     -0.146176   3 H  s         
+    43     -0.130967  10 C  py               32     -0.129812   6 C  py        
 
- Vector   13  Occ=2.000000D+00  E=-3.741905D-01
+ Vector   13  Occ=2.000000D+00  E=-3.741917D-01
               MO Center= -4.8D-01, -1.9D-01,  1.6D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.290193   1 C  py                8      0.232784   1 C  py        
-    23     -0.203337   5 H  s                42      0.198021  10 C  px        
-    24     -0.191315   5 H  s                51      0.154929  12 H  s         
-    52      0.153580  12 H  s         
+     4      0.290202   1 C  py                8      0.232791   1 C  py        
+    23     -0.203350   5 H  s                42      0.198016  10 C  px        
+    24     -0.191327   5 H  s                51      0.154928  12 H  s         
+    52      0.153581  12 H  s                21      0.145470   4 H  s         
+    46      0.145432  10 C  px               22      0.134981   4 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.465753D-01
+ Vector   14  Occ=2.000000D+00  E=-3.465763D-01
               MO Center=  3.6D-01, -2.2D-01,  1.5D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.264926   1 C  px               12     -0.247308   2 C  px        
-    27      0.226023   6 C  px                7      0.206886   1 C  px        
-    37      0.206907   8 H  s                36      0.182501   8 H  s         
-    16     -0.173391   2 C  px        
+     3      0.264922   1 C  px               12     -0.247306   2 C  px        
+    27      0.226026   6 C  px                7      0.206882   1 C  px        
+    37      0.206902   8 H  s                36      0.182498   8 H  s         
+    16     -0.173391   2 C  px               31      0.145232   6 C  px        
+    52      0.137084  12 H  s                 6      0.136346   1 C  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.361240D-01
+ Vector   15  Occ=2.000000D+00  E=-3.361234D-01
               MO Center=  1.4D-01,  1.2D-01, -1.9D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.232030   2 C  py               39     -0.209412   9 H  s         
-    44      0.204248  10 C  pz               48      0.179964  10 C  pz        
-    29      0.176427   6 C  pz               17      0.164193   2 C  py        
+    13      0.232038   2 C  py               39     -0.209402   9 H  s         
+    44      0.204242  10 C  pz               48      0.179960  10 C  pz        
+    29      0.176433   6 C  pz               17      0.164195   2 C  py        
+    33      0.144205   6 C  pz               43     -0.141127  10 C  py        
+    50     -0.140473  11 H  s                 5     -0.135909   1 C  pz        
 
- Vector   16  Occ=2.000000D+00  E=-1.873882D-01
+ Vector   16  Occ=2.000000D+00  E=-1.873863D-01
               MO Center=  7.0D-01, -1.4D-01, -7.5D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.339268   6 C  pz               18      0.291861   2 C  pz        
-    29      0.282396   6 C  pz               48     -0.283147  10 C  pz        
-    39      0.256660   9 H  s                32      0.239478   6 C  py        
-    14      0.235842   2 C  pz               44     -0.227400  10 C  pz        
-    28      0.210053   6 C  py        
+    33      0.339261   6 C  pz               18      0.291862   2 C  pz        
+    29      0.282390   6 C  pz               48     -0.283155  10 C  pz        
+    39      0.256654   9 H  s                32      0.239482   6 C  py        
+    14      0.235842   2 C  pz               44     -0.227404  10 C  pz        
+    28      0.210057   6 C  py               15     -0.121715   2 C  s         
 
- Vector   17  Occ=0.000000D+00  E= 2.723845D-04
+ Vector   17  Occ=0.000000D+00  E= 2.673221D-04
               MO Center=  1.8D-01,  5.6D-01, -1.1D+00, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.001977   9 H  s                45     -0.602071  10 C  s         
-    48      0.552472  10 C  pz               44      0.295822  10 C  pz        
-    50      0.240426  11 H  s                38      0.233226   9 H  s         
-    20      0.186935   3 H  s                 6     -0.185224   1 C  s         
+    39      1.001941   9 H  s                45     -0.602086  10 C  s         
+    48      0.552476  10 C  pz               44      0.295829  10 C  pz        
+    50      0.240447  11 H  s                38      0.233226   9 H  s         
+    20      0.186900   3 H  s                 6     -0.185211   1 C  s         
+    30     -0.149688   6 C  s                15     -0.147277   2 C  s         
 
- Vector   18  Occ=0.000000D+00  E= 4.136125D-02
+ Vector   18  Occ=0.000000D+00  E= 4.136458D-02
               MO Center=  4.4D-01, -3.3D-01,  2.3D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.694345   2 C  pz               33     -0.496968   6 C  pz        
-    20      0.395756   3 H  s                14      0.366422   2 C  pz        
-    32     -0.307838   6 C  py               39      0.309173   9 H  s         
-    45      0.286679  10 C  s                30      0.255861   6 C  s         
-    50     -0.246208  11 H  s                29     -0.243510   6 C  pz        
+    18      0.694364   2 C  pz               33     -0.496973   6 C  pz        
+    20      0.395786   3 H  s                14      0.366425   2 C  pz        
+    32     -0.307839   6 C  py               39      0.309294   9 H  s         
+    45      0.286627  10 C  s                30      0.255821   6 C  s         
+    50     -0.246194  11 H  s                29     -0.243506   6 C  pz        
 
- Vector   19  Occ=0.000000D+00  E= 1.334779D-01
+ Vector   19  Occ=0.000000D+00  E= 1.334785D-01
               MO Center=  2.1D-03,  2.8D-02,  1.5D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.398282   1 C  s                52     -0.973515  12 H  s         
-    24     -0.865842   5 H  s                45      0.789144  10 C  s         
-    22     -0.682793   4 H  s                37     -0.641606   8 H  s         
-    30      0.533917   6 C  s                47      0.497460  10 C  py        
-    20     -0.488637   3 H  s                31      0.461161   6 C  px        
+     6      1.398275   1 C  s                52     -0.973556  12 H  s         
+    24     -0.865819   5 H  s                45      0.789206  10 C  s         
+    22     -0.682823   4 H  s                37     -0.641567   8 H  s         
+    30      0.533872   6 C  s                47      0.497482  10 C  py        
+    20     -0.488633   3 H  s                31      0.461138   6 C  px        
 
- Vector   20  Occ=0.000000D+00  E= 1.638332D-01
+ Vector   20  Occ=0.000000D+00  E= 1.638314D-01
               MO Center= -4.0D-01,  7.9D-01, -2.6D-02, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.196411  11 H  s                22      0.881852   4 H  s         
-    46      0.872510  10 C  px               52     -0.854841  12 H  s         
-     7      0.743877   1 C  px               48     -0.369443  10 C  pz        
-    47     -0.360006  10 C  py               37     -0.353857   8 H  s         
-    20      0.335433   3 H  s                24     -0.290702   5 H  s         
+    50      1.196453  11 H  s                22      0.881924   4 H  s         
+    46      0.872515  10 C  px               52     -0.854815  12 H  s         
+     7      0.743850   1 C  px               48     -0.369450  10 C  pz        
+    47     -0.360052  10 C  py               37     -0.353781   8 H  s         
+    20      0.335392   3 H  s                24     -0.290858   5 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.732715D-01
+ Vector   21  Occ=0.000000D+00  E= 1.732725D-01
               MO Center= -2.6D-01, -8.0D-01,  5.8D-01, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.076004   5 H  s                 8      0.992865   1 C  py        
-    22     -0.909684   4 H  s                35      0.901810   7 H  s         
-    37     -0.689450   8 H  s                32      0.580317   6 C  py        
-    33     -0.391685   6 C  pz                4      0.266201   1 C  py        
-    47      0.258914  10 C  py               52     -0.257405  12 H  s         
+    24      1.075987   5 H  s                 8      0.992852   1 C  py        
+    22     -0.909581   4 H  s                35      0.901817   7 H  s         
+    37     -0.689462   8 H  s                32      0.580299   6 C  py        
+    33     -0.391692   6 C  pz                4      0.266199   1 C  py        
+    47      0.258851  10 C  py               52     -0.257522  12 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.832417D-01
+ Vector   22  Occ=0.000000D+00  E= 1.832389D-01
               MO Center= -7.0D-01,  3.2D-01, -1.7D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.763509   1 C  s                45     -1.295794  10 C  s         
-    50      1.104134  11 H  s                20     -0.996425   3 H  s         
-    52      0.729706  12 H  s                22     -0.704544   4 H  s         
-    24     -0.608975   5 H  s                47     -0.543442  10 C  py        
-    17      0.315844   2 C  py               48     -0.301785  10 C  pz        
+     6      1.763480   1 C  s                45     -1.295895  10 C  s         
+    50      1.104151  11 H  s                20     -0.996352   3 H  s         
+    52      0.729792  12 H  s                22     -0.704600   4 H  s         
+    24     -0.608994   5 H  s                47     -0.543433  10 C  py        
+    17      0.315854   2 C  py               48     -0.301791  10 C  pz        
 
- Vector   23  Occ=0.000000D+00  E= 2.058171D-01
+ Vector   23  Occ=0.000000D+00  E= 2.058199D-01
               MO Center=  9.4D-01, -1.5D-01,  2.1D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.636401   6 C  s                45     -1.318344  10 C  s         
-    37     -1.107329   8 H  s                35     -0.989310   7 H  s         
-    52      0.739201  12 H  s                20      0.688045   3 H  s         
-     6     -0.631301   1 C  s                15      0.625756   2 C  s         
-    50      0.569401  11 H  s                 9      0.456401   1 C  pz        
+    30      1.636108   6 C  s                45     -1.318281  10 C  s         
+    37     -1.107172   8 H  s                35     -0.989194   7 H  s         
+    52      0.739122  12 H  s                20      0.688580   3 H  s         
+     6     -0.631426   1 C  s                15      0.626092   2 C  s         
+    50      0.569282  11 H  s                 9      0.456845   1 C  pz        
 
- Vector   24  Occ=0.000000D+00  E= 2.115097D-01
-              MO Center= -8.2D-01, -8.6D-01, -3.7D-02, r^2= 4.6D+00
+ Vector   24  Occ=0.000000D+00  E= 2.115113D-01
+              MO Center= -8.2D-01, -8.6D-01, -3.6D-02, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.392077   3 H  s                 9      1.238141   1 C  pz        
-    30     -1.051820   6 C  s                22     -0.847405   4 H  s         
-    24     -0.814652   5 H  s                15      0.582661   2 C  s         
-    37      0.580862   8 H  s                35      0.498218   7 H  s         
-    18     -0.347675   2 C  pz                5      0.315703   1 C  pz        
+    20      1.391871   3 H  s                 9      1.237989   1 C  pz        
+    30     -1.052382   6 C  s                22     -0.847347   4 H  s         
+    24     -0.814630   5 H  s                15      0.582438   2 C  s         
+    37      0.581270   8 H  s                35      0.498531   7 H  s         
+    18     -0.347567   2 C  pz                5      0.315663   1 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.462175D-01
+ Vector   25  Occ=0.000000D+00  E= 2.462186D-01
               MO Center=  2.6D-01, -1.3D-01,  3.4D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35     -0.946080   7 H  s                52     -0.903429  12 H  s         
-    24      0.896439   5 H  s                46      0.897749  10 C  px        
-    50      0.894392  11 H  s                37      0.837709   8 H  s         
-     7     -0.736283   1 C  px               22     -0.677428   4 H  s         
-    32     -0.648087   6 C  py                6     -0.598840   1 C  s         
+    35     -0.946096   7 H  s                52     -0.903426  12 H  s         
+    24      0.896434   5 H  s                46      0.897729  10 C  px        
+    50      0.894330  11 H  s                37      0.837740   8 H  s         
+     7     -0.736341   1 C  px               22     -0.677381   4 H  s         
+    32     -0.648090   6 C  py                6     -0.598939   1 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.649969D-01
+ Vector   26  Occ=0.000000D+00  E= 2.649987D-01
               MO Center= -3.2D-01, -3.0D-01,  2.1D-01, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.890309   2 C  s                 6     -1.155905   1 C  s         
-     7     -0.952283   1 C  px               45     -0.902610  10 C  s         
-    47      0.840103  10 C  py                8     -0.825482   1 C  py        
-    30     -0.791566   6 C  s                35      0.763375   7 H  s         
-    16     -0.753308   2 C  px               31      0.594969   6 C  px        
+    15      2.890313   2 C  s                 6     -1.155835   1 C  s         
+     7     -0.952235   1 C  px               45     -0.902662  10 C  s         
+    47      0.840168  10 C  py                8     -0.825490   1 C  py        
+    30     -0.791631   6 C  s                35      0.763449   7 H  s         
+    16     -0.753273   2 C  px               31      0.594936   6 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.656181D-01
+ Vector   27  Occ=0.000000D+00  E= 3.656191D-01
               MO Center=  3.2D-01,  3.0D-01, -6.8D-02, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.972074   2 C  py               45     -1.878799  10 C  s         
-    47      1.770177  10 C  py               16      1.636320   2 C  px        
-    15      1.581838   2 C  s                32     -1.342586   6 C  py        
-     7      1.160118   1 C  px                6      1.029941   1 C  s         
-    37      0.962972   8 H  s                35     -0.952017   7 H  s         
+    17      1.972127   2 C  py               45     -1.878750  10 C  s         
+    47      1.770165  10 C  py               16      1.636293   2 C  px        
+    15      1.581661   2 C  s                32     -1.342594   6 C  py        
+     7      1.160171   1 C  px                6      1.029980   1 C  s         
+    37      0.963036   8 H  s                35     -0.952068   7 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.354850D-01
+ Vector   28  Occ=0.000000D+00  E= 4.354913D-01
               MO Center=  9.4D-01, -4.3D-01,  2.6D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.698300   6 C  s                31     -2.438758   6 C  px        
-    16     -2.390587   2 C  px               17      1.881295   2 C  py        
-    15     -1.780814   2 C  s                32      1.026605   6 C  py        
-    47      0.919551  10 C  py               18     -0.900206   2 C  pz        
-    46      0.898714  10 C  px                8     -0.858230   1 C  py        
+    30      2.698366   6 C  s                31     -2.438804   6 C  px        
+    16     -2.390657   2 C  px               17      1.881225   2 C  py        
+    15     -1.780968   2 C  s                32      1.026626   6 C  py        
+    47      0.919488  10 C  py               18     -0.900217   2 C  pz        
+    46      0.898715  10 C  px                8     -0.858241   1 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.437227D-01
+ Vector   29  Occ=0.000000D+00  E= 6.437213D-01
               MO Center= -5.3D-01,  2.8D-02, -7.3D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.609807   1 C  py               46     -0.541782  10 C  px        
-     4     -0.466375   1 C  py               42      0.414080  10 C  px        
-    23      0.394907   5 H  s                 9     -0.344892   1 C  pz        
-    43      0.333052  10 C  py               47     -0.313115  10 C  py        
-    27     -0.299962   6 C  px               21     -0.286042   4 H  s         
+     8      0.609791   1 C  py               46     -0.541791  10 C  px        
+     4     -0.466376   1 C  py               42      0.414086  10 C  px        
+    23      0.394898   5 H  s                 9     -0.344888   1 C  pz        
+    43      0.333058  10 C  py               47     -0.313126  10 C  py        
+    27     -0.299951   6 C  px               21     -0.286042   4 H  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.775779D-01
+              MO Center= -2.8D-01, -3.8D-01, -2.2D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.827871   1 C  px                3     -0.617337   1 C  px        
+    46     -0.537935  10 C  px               16      0.497599   2 C  px        
+    32     -0.472453   6 C  py                9     -0.439099   1 C  pz        
+    47      0.399634  10 C  py               39      0.365761   9 H  s         
+    43     -0.307087  10 C  py                6      0.301361   1 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.172478D-01
+              MO Center= -4.3D-01, -3.0D-01,  2.3D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.697701   1 C  px                8      0.631713   1 C  py        
+     9      0.580187   1 C  pz               16      0.483297   2 C  px        
+     3     -0.450232   1 C  px               48      0.432187  10 C  pz        
+    15     -0.429882   2 C  s                44     -0.413051  10 C  pz        
+    14     -0.379724   2 C  pz               19      0.368011   3 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.401140D-01
+              MO Center=  2.2D-02,  2.7D-01, -1.3D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.705800  10 C  py                9      0.633076   1 C  pz        
+    44      0.531607  10 C  pz               16     -0.518659   2 C  px        
+    48     -0.449691  10 C  pz               43     -0.435933  10 C  py        
+     7     -0.394899   1 C  px               15      0.395246   2 C  s         
+    29     -0.380536   6 C  pz               33      0.330027   6 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.721341D-01
+              MO Center=  2.8D-01,  4.3D-01, -5.2D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.096522   9 H  s                18      0.800198   2 C  pz        
+    38     -0.631019   9 H  s                48      0.565605  10 C  pz        
+     9     -0.562414   1 C  pz               47      0.476295  10 C  py        
+     7     -0.433291   1 C  px               31      0.415206   6 C  px        
+    14     -0.380423   2 C  pz               45      0.366368  10 C  s         
+
+ Vector   34  Occ=0.000000D+00  E= 7.917818D-01
+              MO Center=  5.6D-01,  3.2D-01, -1.7D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.936171   2 C  pz               33     -0.822655   6 C  pz        
+    47     -0.768057  10 C  py               48     -0.759452  10 C  pz        
+    29      0.615945   6 C  pz               44      0.575024  10 C  pz        
+    16      0.556927   2 C  px               30     -0.526835   6 C  s         
+     8      0.430317   1 C  py               15     -0.379339   2 C  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.027986D-01
+              MO Center=  5.4D-01, -2.7D-01,  1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16     -0.816896   2 C  px                9      0.772285   1 C  pz        
+    30      0.634078   6 C  s                28      0.584745   6 C  py        
+    32     -0.542074   6 C  py               29      0.490123   6 C  pz        
+    33     -0.418485   6 C  pz               17      0.397407   2 C  py        
+    48      0.391794  10 C  pz               27     -0.370247   6 C  px        
+
+ Vector   36  Occ=0.000000D+00  E= 8.597631D-01
+              MO Center=  1.8D-01, -1.4D-01,  2.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.111410   2 C  py               47      0.895970  10 C  py        
+    18     -0.842632   2 C  pz                7      0.633614   1 C  px        
+    13     -0.587953   2 C  py               34      0.484611   7 H  s         
+    14      0.460942   2 C  pz               45     -0.415992  10 C  s         
+    39     -0.373425   9 H  s                 8      0.359937   1 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.705140D-01
+              MO Center=  7.5D-01, -4.3D-01,  3.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.898283   2 C  px                7      0.686254   1 C  px        
+    12     -0.680322   2 C  px               31      0.676209   6 C  px        
+    36     -0.594900   8 H  s                27     -0.447788   6 C  px        
+    34     -0.403488   7 H  s                33      0.400282   6 C  pz        
+    17      0.344397   2 C  py               32     -0.315985   6 C  py        
+
+ Vector   38  Occ=0.000000D+00  E= 9.083458D-01
+              MO Center= -3.5D-01, -1.2D-01, -1.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.685800   2 C  py                8     -1.312389   1 C  py        
+    30      0.834180   6 C  s                45     -0.758289  10 C  s         
+    16     -0.703656   2 C  px               22      0.677482   4 H  s         
+    50      0.619463  11 H  s                 7      0.595328   1 C  px        
+    48     -0.556133  10 C  pz                4      0.528662   1 C  py        
+
+ Vector   39  Occ=0.000000D+00  E= 9.725851D-01
+              MO Center=  2.9D-01,  1.9D-01, -2.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.332520   2 C  px               46     -1.055303  10 C  px        
+    30     -0.845894   6 C  s                52      0.848846  12 H  s         
+     8      0.743724   1 C  py                6      0.677483   1 C  s         
+    39     -0.644861   9 H  s                32     -0.600369   6 C  py        
+    37      0.577082   8 H  s                51     -0.519716  12 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 1.000249D+00
+              MO Center= -3.8D-01, -9.4D-02, -9.0D-02, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -1.194914  10 C  px                9      1.121957   1 C  pz        
+    17      0.929734   2 C  py               24     -0.899488   5 H  s         
+     8     -0.846676   1 C  py               45     -0.814395  10 C  s         
+    52      0.750622  12 H  s                20      0.712811   3 H  s         
+    50     -0.681742  11 H  s                18     -0.638278   2 C  pz        
+
+ Vector   41  Occ=0.000000D+00  E= 1.037847D+00
+              MO Center= -1.6D-01,  1.5D-01,  1.3D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.995730   6 C  py               50      0.920330  11 H  s         
+    16     -0.821326   2 C  px               46      0.809546  10 C  px        
+    35      0.681525   7 H  s                20      0.660479   3 H  s         
+     6     -0.608103   1 C  s                18     -0.604280   2 C  pz        
+    17     -0.599069   2 C  py               49     -0.590100  11 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.065379D+00
+              MO Center= -2.2D-01, -3.7D-01,  1.3D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.024443   4 H  s                32      1.011589   6 C  py        
+    37     -0.967174   8 H  s                35      0.911913   7 H  s         
+    46     -0.776913  10 C  px               20     -0.765629   3 H  s         
+     8     -0.729677   1 C  py               31      0.698210   6 C  px        
+    50     -0.674455  11 H  s                52      0.606415  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.085013D+00
+              MO Center= -7.2D-02, -3.5D-01,  8.7D-02, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      1.007105   8 H  s                20     -0.774568   3 H  s         
+    35     -0.722917   7 H  s                22      0.705836   4 H  s         
+    21     -0.690391   4 H  s                31     -0.683346   6 C  px        
+    32     -0.633544   6 C  py               52     -0.598842  12 H  s         
+    33      0.568513   6 C  pz               46      0.497817  10 C  px        
+
+ Vector   44  Occ=0.000000D+00  E= 1.094261D+00
+              MO Center= -7.5D-01, -8.2D-01,  2.5D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.932788   5 H  s                24     -0.842507   5 H  s         
+    46      0.615687  10 C  px               32     -0.519390   6 C  py        
+    20      0.480977   3 H  s                21     -0.441194   4 H  s         
+    19     -0.410077   3 H  s                18      0.378113   2 C  pz        
+    31     -0.368309   6 C  px               45      0.349003  10 C  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.139224D+00
+              MO Center=  6.1D-01,  7.1D-01, -8.3D-02, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.598669   2 C  py               47      1.433994  10 C  py        
+    52     -1.000903  12 H  s                50     -0.910456  11 H  s         
+    31     -0.891678   6 C  px               35      0.731486   7 H  s         
+    51      0.629941  12 H  s                37      0.620920   8 H  s         
+    33     -0.602675   6 C  pz               16     -0.583352   2 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.143289D+00
+              MO Center= -6.2D-01, -5.2D-01,  2.4D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.029371   5 H  s                 7      0.672744   1 C  px        
+    46      0.675438  10 C  px               35     -0.652758   7 H  s         
+    22      0.614966   4 H  s                23     -0.599853   5 H  s         
+     9     -0.572468   1 C  pz               31      0.564511   6 C  px        
+     8      0.519872   1 C  py                6     -0.484682   1 C  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.220153D+00
+              MO Center=  2.5D-01,  3.5D-01, -1.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      3.214281   2 C  px               30     -1.976450   6 C  s         
+    46     -1.411292  10 C  px               31      1.224002   6 C  px        
+    17     -1.162796   2 C  py               45      0.998714  10 C  s         
+     6      0.962074   1 C  s                15      0.908248   2 C  s         
+    18      0.795523   2 C  pz               12     -0.678427   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.471170D+00
+              MO Center=  3.1D-01, -4.2D-01,  6.6D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.241695   2 C  px               30     -1.928727   6 C  s         
+    45     -1.874124  10 C  s                17      1.726231   2 C  py        
+    32     -1.237308   6 C  py               26      0.879607   6 C  s         
+     7      0.815064   1 C  px               37      0.773531   8 H  s         
+    31     -0.729306   6 C  px               11      0.706112   2 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.509439D+00
+              MO Center=  7.8D-01, -5.5D-01,  2.4D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.876624   2 C  py               30      2.323950   6 C  s         
+     6      1.776704   1 C  s                45     -1.716540  10 C  s         
+    18     -1.558557   2 C  pz               32     -1.370278   6 C  py        
+    31     -1.196875   6 C  px               26     -1.090225   6 C  s         
+    35     -0.987961   7 H  s                33      0.947002   6 C  pz        
+
+ Vector   50  Occ=0.000000D+00  E= 1.707268D+00
+              MO Center=  2.9D-01,  7.9D-01, -1.6D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      3.855576  10 C  s                15     -2.050318   2 C  s         
+    41     -1.728218  10 C  s                 6      1.298168   1 C  s         
+    17     -1.076092   2 C  py               30     -1.057749   6 C  s         
+    47     -0.749605  10 C  py               52     -0.662994  12 H  s         
+    26      0.629803   6 C  s                11      0.570523   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.852621D+00
+              MO Center=  1.2D-01, -3.3D-01,  1.0D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30     -3.429294   6 C  s                15      3.395666   2 C  s         
+     6      2.968164   1 C  s                16      2.353451   2 C  px        
+    45     -2.196741  10 C  s                 2     -1.210960   1 C  s         
+    11     -1.191327   2 C  s                32     -1.151110   6 C  py        
+    26      1.037799   6 C  s                17      1.026130   2 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.052304D+00
+              MO Center= -4.8D-01, -3.6D-01, -6.4D-02, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.220870   1 C  s                15     -3.862231   2 C  s         
+    30      1.539184   6 C  s                 2     -1.498886   1 C  s         
+    11      1.411493   2 C  s                17      1.054800   2 C  py        
+     7      0.829612   1 C  px               16      0.742776   2 C  px        
+    45     -0.660848  10 C  s                41      0.612364  10 C  s         
 
 
  center of mass
  --------------
- x =   0.11825740 y =  -0.16071582 z =   0.06236109
+ x =   0.11826081 y =  -0.16071793 z =   0.06235586
 
  moments of inertia (a.u.)
  ------------------
-         194.069740270153         -19.921128513353         -11.321362076961
-         -19.921128513353         226.762344144517          54.403917489458
-         -11.321362076961          54.403917489458         348.006292022940
+         194.069347976617         -19.921394361215         -11.321879510311
+         -19.921394361215         226.761707772073          54.403556276332
+         -11.321879510311          54.403556276332         348.005125819191
 
      Multipole analysis of the density
      ---------------------------------
@@ -19549,19 +29299,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.324029     -1.646902     -1.646902      2.969774
-     1   0 1 0      0.182941      2.714751      2.714751     -5.246562
-     1   0 0 1     -0.072410     -0.822928     -0.822928      1.573446
+     1   1 0 0     -0.323974     -1.646918     -1.646918      2.969861
+     1   0 1 0      0.182847      2.714731      2.714731     -5.246615
+     1   0 0 1     -0.072398     -0.822855     -0.822855      1.573313
 
-     2   2 0 0    -19.767731    -71.774342    -71.774342    123.780953
-     2   1 1 0      0.826623     -6.373651     -6.373651     13.573924
-     2   1 0 1     -0.382430     -3.429250     -3.429250      6.476070
-     2   0 2 0    -19.556568    -61.052939    -61.052939    102.549310
-     2   0 1 1      0.110052     16.937322     16.937322    -33.764592
-     2   0 0 2    -20.944894    -24.351762    -24.351762     27.758630
+     2   2 0 0    -19.767618    -71.774051    -71.774051    123.780484
+     2   1 1 0      0.826565     -6.373748     -6.373748     13.574062
+     2   1 0 1     -0.382434     -3.429381     -3.429381      6.476327
+     2   0 2 0    -19.556627    -61.052815    -61.052815    102.549004
+     2   0 1 1      0.110124     16.937208     16.937208    -33.764292
+     2   0 0 2    -20.944783    -24.351734    -24.351734     27.758684
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -19582,28 +29393,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.304320  -1.470242   0.306368   -0.003418  -0.004137  -0.007720
-   2 C       0.229892  -0.150409   0.131542   -0.015202   0.052931  -0.063466
-   3 H      -2.879095  -2.164251  -1.520896    0.003967   0.003448   0.012631
-   4 H      -3.762734  -0.198580   0.965369    0.007003  -0.007352  -0.003295
-   5 H      -2.226766  -3.059145   1.585101   -0.002694   0.007134  -0.005428
-   6 C       2.387414  -1.330705   0.758773   -0.006674  -0.001017  -0.025102
-   7 H       2.407552  -2.923068   2.007930    0.001089   0.017537   0.007027
-   8 H       4.169433  -0.323062   0.614124   -0.001391  -0.000203   0.000076
-   9 H       0.589306   0.327743  -2.815950    0.025451  -0.081599  -0.005429
-  10 C       0.297929   2.326041  -0.875778   -0.022917   0.011315   0.073195
-  11 H      -1.144923   3.631183  -0.251845    0.015347   0.000407   0.021296
-  12 H       2.151515   3.214507  -0.935818   -0.000560   0.001536  -0.003785
+   1 C      -2.304313  -1.470241   0.306358   -0.003417  -0.004134  -0.007720
+   2 C       0.229899  -0.150431   0.131513   -0.015200   0.052922  -0.063465
+   3 H      -2.879100  -2.164248  -1.520902    0.003968   0.003448   0.012631
+   4 H      -3.762724  -0.198580   0.965375    0.007002  -0.007353  -0.003294
+   5 H      -2.226759  -3.059144   1.585093   -0.002694   0.007134  -0.005427
+   6 C       2.387413  -1.330695   0.758783   -0.006675  -0.001014  -0.025101
+   7 H       2.407542  -2.923045   2.007933    0.001088   0.017541   0.007026
+   8 H       4.169420  -0.323062   0.614135   -0.001394  -0.000205   0.000076
+   9 H       0.589294   0.327733  -2.815958    0.025450  -0.081597  -0.005430
+  10 C       0.297933   2.326042  -0.875776   -0.022909   0.011318   0.073194
+  11 H      -1.144915   3.631188  -0.251807    0.015346   0.000407   0.021295
+  12 H       2.151512   3.214496  -0.935829   -0.000564   0.001534  -0.003785
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     7
- neb: final energy  -156.24497875170715     
+ neb: final energy  -156.24497617563725     
  neb: running bead                     8
 
                                  NWChem DFT Module
@@ -19613,6 +29424,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -19629,9 +29450,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -19660,7 +29481,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -19672,315 +29493,573 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    123.4
-   Time prior to 1st pass:    123.4
+   Time after variat. SCF:     22.5
+   Time prior to 1st pass:     22.5
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215997
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.942D+05 #integrals = 8.898D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1151894
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3122918423 -2.77D+02  2.20D-04  1.03D-04   123.9
- d= 0,ls=0.0,diis     2   -156.3123113501 -1.95D-05  4.37D-05  2.30D-06   124.2
- d= 0,ls=0.0,diis     3   -156.3123113964 -4.63D-08  2.70D-05  2.51D-06   124.5
- d= 0,ls=0.0,diis     4   -156.3123116978 -3.01D-07  8.97D-06  1.67D-07   124.8
- d= 0,ls=0.0,diis     5   -156.3123117184 -2.06D-08  2.45D-06  3.14D-08   125.0
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3123117223 -3.96D-09  4.32D-07  3.22D-10   125.3
- d= 0,ls=0.0,diis     7   -156.3123117224 -4.28D-11  2.34D-07  5.24D-11   125.6
+ d= 0,ls=0.0,diis     1   -156.3122894207 -2.77D+02  2.19D-04  1.03D-04    22.6
+ d= 0,ls=0.0,diis     2   -156.3123088699 -1.94D-05  4.89D-05  2.79D-06    22.6
+ d= 0,ls=0.0,diis     3   -156.3123087482  1.22D-07  3.39D-05  4.22D-06    22.6
+ d= 0,ls=0.0,diis     4   -156.3123092717 -5.24D-07  9.75D-06  2.27D-07    22.7
 
 
-         Total DFT energy =     -156.312311722358
-      One electron energy =     -448.006744279740
-           Coulomb energy =      195.263551257407
-    Exchange-Corr. energy =      -24.597548682339
- Nuclear repulsion energy =      121.028429982313
+         Total DFT energy =     -156.312309271740
+      One electron energy =     -448.006113015297
+           Coulomb energy =      195.262813510897
+    Exchange-Corr. energy =      -24.597519353917
+ Nuclear repulsion energy =      121.028509586576
 
- Numeric. integr. density =       31.999983091482
+ Numeric. integr. density =       31.999983095087
 
-     Total iterative time =      2.2s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
+ Vector    1  Occ=2.000000D+00  E=-1.012852D+01
+              MO Center=  1.4D-01, -2.0D-02,  3.8D-02, r^2= 1.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.949958   2 C  s                40     -0.263714  10 C  s         
+    11      0.107384   2 C  s                15     -0.098872   2 C  s         
+    45      0.039201  10 C  s                30      0.030790   6 C  s         
+    41     -0.030544  10 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.012739D+01
+              MO Center=  1.7D-01,  1.1D+00, -5.0D-01, r^2= 1.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.950168  10 C  s                10      0.263535   2 C  s         
+    41      0.107351  10 C  s                45     -0.083258  10 C  s         
+    11      0.029005   2 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011168D+01
+              MO Center= -1.2D+00, -8.0D-01,  1.7D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.985940   1 C  s                 2      0.112712   1 C  s         
+     6     -0.095884   1 C  s         
+
  Vector    4  Occ=2.000000D+00  E=-1.008705D+01
               MO Center=  1.3D+00, -7.0D-01,  4.9D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985405   6 C  s         
+    25      0.985405   6 C  s                26      0.106822   6 C  s         
+    30     -0.081783   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.218543D-01
+ Vector    5  Occ=2.000000D+00  E=-8.218660D-01
               MO Center=  1.1D-01,  2.4D-02, -4.9D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.354848   2 C  s                45      0.261459  10 C  s         
-     6      0.198311   1 C  s                11      0.169536   2 C  s         
-    10     -0.166198   2 C  s                30      0.163859   6 C  s         
+    15      0.354873   2 C  s                45      0.261431  10 C  s         
+     6      0.198298   1 C  s                11      0.169546   2 C  s         
+    10     -0.166204   2 C  s                30      0.163866   6 C  s         
+    40     -0.114116  10 C  s                41      0.113056  10 C  s         
+    26      0.100025   6 C  s                 2      0.090668   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.981543D-01
+ Vector    6  Occ=2.000000D+00  E=-6.981551D-01
               MO Center= -6.8D-01, -2.3D-01, -2.5D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.538373   1 C  s                45     -0.361785  10 C  s         
-     1     -0.176142   1 C  s                 2      0.166359   1 C  s         
+     6      0.538379   1 C  s                45     -0.361756  10 C  s         
+     1     -0.176145   1 C  s                 2      0.166361   1 C  s         
+    40      0.119438  10 C  s                13     -0.113721   2 C  py        
+    41     -0.113456  10 C  s                23      0.106501   5 H  s         
+    12     -0.103269   2 C  px               19      0.102655   3 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.732736D-01
+ Vector    7  Occ=2.000000D+00  E=-6.732820D-01
               MO Center=  5.9D-01, -1.5D-01,  1.8D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.421940   6 C  s                45     -0.336922  10 C  s         
-    26      0.179009   6 C  s                25     -0.171521   6 C  s         
-     6     -0.168691   1 C  s                12      0.152110   2 C  px        
+    30      0.421924   6 C  s                45     -0.336948  10 C  s         
+    26      0.179005   6 C  s                25     -0.171517   6 C  s         
+     6     -0.168659   1 C  s                12      0.152114   2 C  px        
+    13     -0.121787   2 C  py               40      0.110668  10 C  s         
+    41     -0.107784  10 C  s                34      0.104148   7 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.223676D-01
+ Vector    8  Occ=2.000000D+00  E=-5.223713D-01
               MO Center=  3.3D-01,  1.1D-01,  7.3D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.460594   2 C  s                45     -0.261538  10 C  s         
-    30     -0.253229   6 C  s                43     -0.202613  10 C  py        
-     6     -0.176349   1 C  s         
+    15      0.460603   2 C  s                45     -0.261554  10 C  s         
+    30     -0.253234   6 C  s                43     -0.202594  10 C  py        
+     6     -0.176363   1 C  s                27     -0.146356   6 C  px        
+     3      0.137732   1 C  px               10     -0.122688   2 C  s         
+    11      0.121303   2 C  s                51     -0.117757  12 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.662971D-01
+ Vector    9  Occ=2.000000D+00  E=-4.663004D-01
               MO Center= -5.7D-02,  2.9D-01, -1.6D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    49     -0.174692  11 H  s                43     -0.172537  10 C  py        
-    42      0.162647  10 C  px        
+    49     -0.174684  11 H  s                43     -0.172554  10 C  py        
+    42      0.162608  10 C  px               14     -0.139549   2 C  pz        
+     3     -0.137487   1 C  px               50     -0.127211  11 H  s         
+    47     -0.119152  10 C  py               19      0.117729   3 H  s         
+    12      0.114657   2 C  px               46      0.114856  10 C  px        
 
- Vector   10  Occ=2.000000D+00  E=-4.500061D-01
+ Vector   10  Occ=2.000000D+00  E=-4.500106D-01
               MO Center=  3.6D-01, -1.5D-01,  1.5D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.211707   6 C  px               42     -0.185415  10 C  px        
-    30      0.180797   6 C  s                 4      0.176105   1 C  py        
-    12     -0.172454   2 C  px        
+    27      0.211699   6 C  px               42     -0.185420  10 C  px        
+    30      0.180807   6 C  s                 4      0.176101   1 C  py        
+    12     -0.172501   2 C  px               51     -0.144250  12 H  s         
+    46     -0.133820  10 C  px               23     -0.131893   5 H  s         
+    16     -0.128575   2 C  px               13      0.124409   2 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.319005D-01
+ Vector   11  Occ=2.000000D+00  E=-4.319054D-01
               MO Center= -1.7D-01, -3.4D-01,  1.0D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.205457   6 C  py               21      0.165836   4 H  s         
-    44      0.154436  10 C  pz                3     -0.152283   1 C  px        
-     5      0.152974   1 C  pz        
+    28      0.205454   6 C  py               21      0.165835   4 H  s         
+    44      0.154440  10 C  pz                3     -0.152280   1 C  px        
+     5      0.152960   1 C  pz               13      0.144606   2 C  py        
+    22      0.141951   4 H  s                32      0.132125   6 C  py        
+    34     -0.131757   7 H  s                 4      0.125945   1 C  py        
 
- Vector   12  Occ=2.000000D+00  E=-3.946828D-01
-              MO Center= -5.5D-01, -3.2D-01, -1.3D-01, r^2= 3.3D+00
+ Vector   12  Occ=2.000000D+00  E=-3.946845D-01
+              MO Center= -5.6D-01, -3.2D-01, -1.3D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.286999   1 C  pz                9      0.228370   1 C  pz        
-    19     -0.200709   3 H  s                20     -0.182077   3 H  s         
+     5      0.287007   1 C  pz                9      0.228380   1 C  pz        
+    19     -0.200710   3 H  s                20     -0.182078   3 H  s         
+    43     -0.136908  10 C  py               28     -0.133559   6 C  py        
+    49     -0.128650  11 H  s                44     -0.123861  10 C  pz        
+    47     -0.124065  10 C  py               38      0.110225   9 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.715334D-01
+ Vector   13  Occ=2.000000D+00  E=-3.715327D-01
               MO Center= -4.5D-01, -3.7D-01,  2.1D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.266619   1 C  py                8      0.216341   1 C  py        
-    23     -0.212462   5 H  s                24     -0.200498   5 H  s         
-    42      0.175946  10 C  px        
+     4      0.266619   1 C  py                8      0.216345   1 C  py        
+    23     -0.212456   5 H  s                24     -0.200491   5 H  s         
+    42      0.175930  10 C  px               27     -0.147620   6 C  px        
+    21      0.144769   4 H  s                22      0.137614   4 H  s         
+    51      0.136845  12 H  s                52      0.134567  12 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.474604D-01
-              MO Center=  1.8D-01,  4.5D-04,  3.0D-02, r^2= 3.2D+00
+ Vector   14  Occ=2.000000D+00  E=-3.474664D-01
+              MO Center=  1.8D-01,  5.1D-04,  3.0D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.267063   1 C  px               12     -0.265219   2 C  px        
-    27      0.210429   6 C  px                7      0.207909   1 C  px        
-    16     -0.174672   2 C  px               37      0.174120   8 H  s         
-    42      0.174774  10 C  px               52      0.172063  12 H  s         
+     3      0.267047   1 C  px               12     -0.265204   2 C  px        
+    27      0.210404   6 C  px                7      0.207894   1 C  px        
+    16     -0.174659   2 C  px               37      0.174111   8 H  s         
+    42      0.174793  10 C  px               52      0.172080  12 H  s         
+    36      0.147984   8 H  s                51      0.147638  12 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.299926D-01
+ Vector   15  Occ=2.000000D+00  E=-3.299952D-01
               MO Center=  2.8D-01,  1.7D-01, -1.4D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.259461   2 C  py               44      0.234354  10 C  pz        
-    48      0.198435  10 C  pz               17      0.191830   2 C  py        
-    39     -0.186033   9 H  s                29      0.170267   6 C  pz        
-    35      0.156572   7 H  s                43     -0.152801  10 C  py        
+    13      0.259458   2 C  py               44      0.234343  10 C  pz        
+    48      0.198424  10 C  pz               17      0.191835   2 C  py        
+    39     -0.186044   9 H  s                29      0.170273   6 C  pz        
+    35      0.156555   7 H  s                43     -0.152788  10 C  py        
+    33      0.140049   6 C  pz               34      0.140526   7 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.181541D-01
+ Vector   16  Occ=2.000000D+00  E=-2.181638D-01
               MO Center=  6.6D-01, -2.7D-01,  6.0D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.313683   6 C  pz               18      0.311727   2 C  pz        
-    14      0.280558   2 C  pz               29      0.276967   6 C  pz        
-    32      0.226671   6 C  py               39      0.213556   9 H  s         
-    28      0.209919   6 C  py               48     -0.174932  10 C  pz        
-    44     -0.169143  10 C  pz        
+    33      0.313665   6 C  pz               18      0.311724   2 C  pz        
+    14      0.280564   2 C  pz               29      0.276953   6 C  pz        
+    32      0.226671   6 C  py               39      0.213579   9 H  s         
+    28      0.209921   6 C  py               48     -0.174944  10 C  pz        
+    44     -0.169156  10 C  pz               38      0.117616   9 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 4.213383D-02
+ Vector   17  Occ=0.000000D+00  E= 4.212479D-02
               MO Center=  4.8D-01, -3.9D-01,  9.6D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.638384   2 C  pz               33     -0.518197   6 C  pz        
-    20      0.385584   3 H  s                39      0.364863   9 H  s         
-    14      0.355932   2 C  pz               32     -0.337684   6 C  py        
-    29     -0.260869   6 C  pz               17      0.212592   2 C  py        
-    50     -0.206064  11 H  s                22     -0.177729   4 H  s         
+    18      0.638385   2 C  pz               33     -0.518217   6 C  pz        
+    20      0.385533   3 H  s                39      0.364746   9 H  s         
+    14      0.355940   2 C  pz               32     -0.337693   6 C  py        
+    29     -0.260886   6 C  pz               17      0.212592   2 C  py        
+    50     -0.206094  11 H  s                22     -0.177752   4 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 7.218406D-02
+ Vector   18  Occ=0.000000D+00  E= 7.218033D-02
               MO Center= -1.9D-02,  6.6D-01, -1.0D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.136876   9 H  s                45     -1.010737  10 C  s         
-    48      0.635130  10 C  pz               50      0.493567  11 H  s         
-     6     -0.428573   1 C  s                20      0.317135   3 H  s         
-    22      0.311166   4 H  s                30     -0.258370   6 C  s         
-    44      0.256792  10 C  pz                7      0.236863   1 C  px        
+    39      1.136907   9 H  s                45     -1.010688  10 C  s         
+    48      0.635136  10 C  pz               50      0.493517  11 H  s         
+     6     -0.428556   1 C  s                20      0.317180   3 H  s         
+    22      0.311125   4 H  s                30     -0.258350   6 C  s         
+    44      0.256793  10 C  pz                7      0.236854   1 C  px        
 
- Vector   19  Occ=0.000000D+00  E= 1.363918D-01
+ Vector   19  Occ=0.000000D+00  E= 1.363928D-01
               MO Center=  2.5D-01, -9.6D-02,  1.4D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.249113   1 C  s                52     -1.011027  12 H  s         
-    24     -0.955550   5 H  s                37     -0.671137   8 H  s         
-    30      0.586826   6 C  s                45      0.562076  10 C  s         
-    46      0.508827  10 C  px               31      0.479161   6 C  px        
-    35     -0.471274   7 H  s                22     -0.452926   4 H  s         
+     6      1.249156   1 C  s                52     -1.010982  12 H  s         
+    24     -0.955589   5 H  s                37     -0.671152   8 H  s         
+    30      0.586867   6 C  s                45      0.562068  10 C  s         
+    46      0.508802  10 C  px               31      0.479167   6 C  px        
+    35     -0.471317   7 H  s                22     -0.452947   4 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.699523D-01
+ Vector   20  Occ=0.000000D+00  E= 1.699520D-01
               MO Center=  1.7D-01,  3.7D-01,  2.4D-02, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.950345  11 H  s                52     -0.858159  12 H  s         
-    46      0.756771  10 C  px               35      0.704301   7 H  s         
-     7      0.634842   1 C  px               37     -0.631395   8 H  s         
-    22      0.567060   4 H  s                48     -0.507709  10 C  pz        
-     6     -0.489324   1 C  s                39     -0.428977   9 H  s         
+    50      0.950277  11 H  s                52     -0.858028  12 H  s         
+    46      0.756661  10 C  px               35      0.704667   7 H  s         
+     7      0.634686   1 C  px               37     -0.631710   8 H  s         
+    22      0.566361   4 H  s                48     -0.507692  10 C  pz        
+     6     -0.488745   1 C  s                39     -0.428788   9 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.722435D-01
+ Vector   21  Occ=0.000000D+00  E= 1.722411D-01
               MO Center= -7.6D-01, -5.3D-01,  4.4D-01, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.279264   4 H  s                 8     -0.912864   1 C  py        
-    24     -0.837673   5 H  s                 6     -0.742085   1 C  s         
-    35     -0.729720   7 H  s                37      0.535573   8 H  s         
-    32     -0.501715   6 C  py               47     -0.410958  10 C  py        
-    39     -0.355918   9 H  s                 7      0.348292   1 C  px        
+    22      1.279552   4 H  s                 8     -0.912744   1 C  py        
+    24     -0.837446   5 H  s                 6     -0.742456   1 C  s         
+    35     -0.729354   7 H  s                37      0.535252   8 H  s         
+    32     -0.501510   6 C  py               47     -0.411045  10 C  py        
+    39     -0.356139   9 H  s                 7      0.348597   1 C  px        
 
- Vector   22  Occ=0.000000D+00  E= 1.847312D-01
+ Vector   22  Occ=0.000000D+00  E= 1.847294D-01
               MO Center= -6.3D-01,  3.2D-01, -2.0D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.612554   1 C  s                50      1.249752  11 H  s         
-    45     -1.148056  10 C  s                20     -1.000066   3 H  s         
-    24     -0.677089   5 H  s                47     -0.648829  10 C  py        
-    52      0.562478  12 H  s                22     -0.430999   4 H  s         
-    48     -0.390811  10 C  pz               30     -0.385096   6 C  s         
+     6      1.612566   1 C  s                50      1.249645  11 H  s         
+    45     -1.148000  10 C  s                20     -1.000138   3 H  s         
+    24     -0.677114   5 H  s                47     -0.648837  10 C  py        
+    52      0.562545  12 H  s                22     -0.430934   4 H  s         
+    48     -0.390762  10 C  pz               30     -0.385131   6 C  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.019554D-01
+ Vector   23  Occ=0.000000D+00  E= 2.019560D-01
               MO Center=  1.3D+00, -1.5D-01,  4.2D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.832966   6 C  s                45     -1.247261  10 C  s         
-    37     -1.187229   8 H  s                35     -1.049985   7 H  s         
-    52      0.787463  12 H  s                 6     -0.570335   1 C  s         
-    50      0.551878  11 H  s                31      0.371654   6 C  px        
-    16     -0.346854   2 C  px               15      0.336742   2 C  s         
+    30      1.832947   6 C  s                45     -1.247358  10 C  s         
+    37     -1.187157   8 H  s                35     -1.050013   7 H  s         
+    52      0.787514  12 H  s                 6     -0.570362   1 C  s         
+    50      0.551922  11 H  s                31      0.371619   6 C  px        
+    16     -0.346892   2 C  px               15      0.336851   2 C  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.101813D-01
+ Vector   24  Occ=0.000000D+00  E= 2.101794D-01
               MO Center= -1.2D+00, -6.9D-01, -2.3D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.490678   3 H  s                 9      1.292376   1 C  pz        
-    22     -0.920421   4 H  s                24     -0.710152   5 H  s         
-    15      0.606337   2 C  s                45     -0.528650  10 C  s         
-    30     -0.434483   6 C  s                50      0.384367  11 H  s         
-    18     -0.379471   2 C  pz                5      0.333939   1 C  pz        
+    20      1.490612   3 H  s                 9      1.292358   1 C  pz        
+    22     -0.920480   4 H  s                24     -0.710162   5 H  s         
+    15      0.606408   2 C  s                45     -0.528632  10 C  s         
+    30     -0.434667   6 C  s                50      0.384367  11 H  s         
+    18     -0.379443   2 C  pz                5      0.333929   1 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.409660D-01
+ Vector   25  Occ=0.000000D+00  E= 2.409653D-01
               MO Center=  1.8D-01, -2.1D-01,  3.5D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.002427   5 H  s                35     -0.922817   7 H  s         
-    52     -0.905533  12 H  s                46      0.864002  10 C  px        
-    50      0.832157  11 H  s                37      0.760225   8 H  s         
-    22     -0.696157   4 H  s                 7     -0.659635   1 C  px        
-     8      0.581395   1 C  py               32     -0.569518   6 C  py        
+    24      1.002459   5 H  s                35     -0.922757   7 H  s         
+    52     -0.905597  12 H  s                46      0.864027  10 C  px        
+    50      0.832124  11 H  s                37      0.760210   8 H  s         
+    22     -0.696127   4 H  s                 7     -0.659665   1 C  px        
+     8      0.581382   1 C  py               32     -0.569488   6 C  py        
 
- Vector   26  Occ=0.000000D+00  E= 2.641455D-01
+ Vector   26  Occ=0.000000D+00  E= 2.641393D-01
               MO Center= -3.5D-01, -2.0D-01,  9.1D-02, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.943271   2 C  s                 6     -1.129814   1 C  s         
-     7     -0.991733   1 C  px               45     -0.989236  10 C  s         
-    47      0.929092  10 C  py               30     -0.772028   6 C  s         
-     8     -0.757676   1 C  py               16     -0.725731   2 C  px        
-    35      0.557277   7 H  s                31      0.517504   6 C  px        
+    15      2.943219   2 C  s                 6     -1.129747   1 C  s         
+     7     -0.991696   1 C  px               45     -0.989215  10 C  s         
+    47      0.929095  10 C  py               30     -0.772101   6 C  s         
+     8     -0.757681   1 C  py               16     -0.725688   2 C  px        
+    35      0.557350   7 H  s                31      0.517513   6 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.559140D-01
+ Vector   27  Occ=0.000000D+00  E= 3.559097D-01
               MO Center=  3.2D-01,  1.5D-01, -5.2D-02, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.943884   2 C  py               45     -1.729557  10 C  s         
-    47      1.580817  10 C  py               16      1.495640   2 C  px        
-    32     -1.287037   6 C  py                7      1.191163   1 C  px        
-     6      1.095726   1 C  s                37      1.054818   8 H  s         
-    15      1.037868   2 C  s                35     -1.033978   7 H  s         
+    17      1.943837   2 C  py               45     -1.729459  10 C  s         
+    47      1.580769  10 C  py               16      1.495610   2 C  px        
+    32     -1.287063   6 C  py                7      1.191165   1 C  px        
+     6      1.095706   1 C  s                37      1.054869   8 H  s         
+    15      1.037775   2 C  s                35     -1.034036   7 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.393509D-01
+ Vector   28  Occ=0.000000D+00  E= 4.393480D-01
               MO Center=  1.0D+00, -5.2D-01,  3.7D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.846242   6 C  s                16     -2.514343   2 C  px        
-    31     -2.479689   6 C  px               15     -2.132114   2 C  s         
-    17      1.616799   2 C  py               32      1.117086   6 C  py        
-    18     -1.046530   2 C  pz               33     -0.888330   6 C  pz        
-    46      0.880840  10 C  px                8     -0.858798   1 C  py        
+    30      2.846269   6 C  s                16     -2.514342   2 C  px        
+    31     -2.479717   6 C  px               15     -2.132208   2 C  s         
+    17      1.616740   2 C  py               32      1.117068   6 C  py        
+    18     -1.046562   2 C  pz               33     -0.888404   6 C  pz        
+    46      0.880822  10 C  px                8     -0.858793   1 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.444135D-01
+ Vector   29  Occ=0.000000D+00  E= 6.444143D-01
               MO Center= -5.3D-01,  9.4D-02, -1.5D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.612921   1 C  py               46     -0.579933  10 C  px        
-     4     -0.466141   1 C  py               42      0.452269  10 C  px        
-     9     -0.381756   1 C  pz               23      0.383049   5 H  s         
-    47     -0.371985  10 C  py               15     -0.347835   2 C  s         
-    51      0.313281  12 H  s                43      0.297839  10 C  py        
+     8      0.612872   1 C  py               46     -0.579872  10 C  px        
+     4     -0.466132   1 C  py               42      0.452259  10 C  px        
+     9     -0.381733   1 C  pz               23      0.383052   5 H  s         
+    47     -0.371967  10 C  py               15     -0.347827   2 C  s         
+    51      0.313277  12 H  s                43      0.297833  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.837131D-01
+              MO Center= -2.6D-01, -4.2D-01,  5.2D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.910057   1 C  px                3     -0.648048   1 C  px        
+    16      0.561302   2 C  px               32     -0.494920   6 C  py        
+    46     -0.494105  10 C  px               47      0.349087  10 C  py        
+     6      0.316820   1 C  s                43     -0.304139  10 C  py        
+    34     -0.299477   7 H  s                31     -0.291515   6 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.188049D-01
+              MO Center= -1.9D-01, -5.2D-01,  3.5D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.662446   1 C  pz                8      0.620429   1 C  py        
+     7      0.464657   1 C  px               33      0.440799   6 C  pz        
+    14     -0.407997   2 C  pz               29     -0.386892   6 C  pz        
+     5     -0.381966   1 C  pz               19      0.381520   3 H  s         
+    16      0.377867   2 C  px               28     -0.340468   6 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.260340D-01
+              MO Center=  2.5D-01,  3.3D-01, -1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.944293  10 C  py               16     -0.755075   2 C  px        
+    15      0.559522   2 C  s                43     -0.535903  10 C  py        
+     7     -0.516562   1 C  px               30      0.469121   6 C  s         
+    44      0.449965  10 C  pz               29     -0.441434   6 C  pz        
+     9      0.429586   1 C  pz               17      0.384296   2 C  py        
+
+ Vector   33  Occ=0.000000D+00  E= 7.787604D-01
+              MO Center=  2.4D-01,  3.0D-01, -9.9D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.859580  10 C  pz               47      0.774192  10 C  py        
+    18     -0.736844   2 C  pz               44     -0.654287  10 C  pz        
+    33      0.646503   6 C  pz               29     -0.518339   6 C  pz        
+     8     -0.477232   1 C  py               30      0.426986   6 C  s         
+    17      0.353624   2 C  py                9     -0.340836   1 C  pz        
+
+ Vector   34  Occ=0.000000D+00  E= 8.067691D-01
+              MO Center=  1.1D-01,  9.4D-02, -1.3D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16     -1.002016   2 C  px                9      0.984697   1 C  pz        
+    18     -0.923388   2 C  pz               30      0.904419   6 C  s         
+    45     -0.568574  10 C  s                32     -0.550209   6 C  py        
+    17      0.514943   2 C  py               28      0.489772   6 C  py        
+     6     -0.459045   1 C  s                38      0.435080   9 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.204930D-01
+              MO Center=  5.6D-01,  3.4D-01,  4.4D-03, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.676169  10 C  py               39      0.658984   9 H  s         
+    33     -0.608193   6 C  pz               48      0.572317  10 C  pz        
+    17      0.508159   2 C  py               29      0.468715   6 C  pz        
+    13     -0.412998   2 C  py               44     -0.407663  10 C  pz        
+    49     -0.399790  11 H  s                18      0.330665   2 C  pz        
+
+ Vector   36  Occ=0.000000D+00  E= 8.614741D-01
+              MO Center=  6.0D-01, -5.6D-01,  4.3D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18     -0.917506   2 C  pz               17      0.900948   2 C  py        
+    47      0.746004  10 C  py               34      0.642361   7 H  s         
+    31     -0.514299   6 C  px               14      0.507707   2 C  pz        
+    13     -0.453259   2 C  py                7      0.442677   1 C  px        
+    36      0.425805   8 H  s                45     -0.426734  10 C  s         
+
+ Vector   37  Occ=0.000000D+00  E= 8.674080D-01
+              MO Center=  3.1D-01, -3.0D-01,  2.5D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.865574   2 C  px                7      0.783933   1 C  px        
+    12     -0.671061   2 C  px               17      0.541127   2 C  py        
+    36     -0.513893   8 H  s                31      0.476557   6 C  px        
+    18     -0.472874   2 C  pz               48     -0.471232  10 C  pz        
+    33      0.395900   6 C  pz               39     -0.395145   9 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.127454D-01
+              MO Center= -2.8D-01, -2.0D-01, -2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.534862   2 C  py                8     -1.192534   1 C  py        
+    48     -0.823427  10 C  pz                7      0.689063   1 C  px        
+    30      0.687089   6 C  s                22      0.681936   4 H  s         
+    16     -0.654669   2 C  px               39     -0.657403   9 H  s         
+     9     -0.639803   1 C  pz               45     -0.624369  10 C  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.819763D-01
+              MO Center=  5.8D-01,  4.8D-01, -3.7D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.365098  10 C  px               16     -1.100784   2 C  px        
+    52     -1.043226  12 H  s                37     -0.825157   8 H  s         
+     6     -0.764957   1 C  s                32      0.710888   6 C  py        
+    39      0.660406   9 H  s                42     -0.626419  10 C  px        
+    18      0.620826   2 C  pz               31      0.616385   6 C  px        
+
+ Vector   40  Occ=0.000000D+00  E= 1.001951D+00
+              MO Center= -7.4D-01, -5.1D-01, -2.5D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     -1.072305   1 C  pz                8      1.054555   1 C  py        
+    24      0.950684   5 H  s                20     -0.807029   3 H  s         
+    17     -0.705747   2 C  py               45      0.690751  10 C  s         
+    30     -0.685495   6 C  s                 7     -0.665278   1 C  px        
+    18      0.613220   2 C  pz                5      0.572859   1 C  pz        
+
+ Vector   41  Occ=0.000000D+00  E= 1.022850D+00
+              MO Center= -1.8D-01,  6.4D-01,  5.9D-03, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.069500  11 H  s                46      0.983788  10 C  px        
+    49     -0.760205  11 H  s                16     -0.749796   2 C  px        
+    32      0.646730   6 C  py               18     -0.570586   2 C  pz        
+    35      0.538576   7 H  s                 6     -0.528327   1 C  s         
+    52     -0.514090  12 H  s                39     -0.494744   9 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.063959D+00
+              MO Center=  5.0D-01, -2.2D-01,  2.8D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -1.194805   8 H  s                32      1.136544   6 C  py        
+    35      1.077633   7 H  s                46     -0.865470  10 C  px        
+    31      0.856397   6 C  px               22      0.802321   4 H  s         
+    50     -0.750338  11 H  s                52      0.732314  12 H  s         
+     8     -0.656790   1 C  py               28     -0.563926   6 C  py        
+
+ Vector   43  Occ=0.000000D+00  E= 1.077885D+00
+              MO Center= -7.3D-01, -5.4D-01, -2.0D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.134148   3 H  s                22     -0.862274   4 H  s         
+    19     -0.729528   3 H  s                21      0.629690   4 H  s         
+    37     -0.627940   8 H  s                35      0.607896   7 H  s         
+    39     -0.599156   9 H  s                 9      0.530328   1 C  pz        
+    32      0.502961   6 C  py               16     -0.488684   2 C  px        
+
+ Vector   44  Occ=0.000000D+00  E= 1.090454D+00
+              MO Center= -8.0D-01, -6.6D-01,  2.4D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.902656   5 H  s                46      0.758382  10 C  px        
+    24     -0.748074   5 H  s                31     -0.526775   6 C  px        
+    21     -0.514099   4 H  s                32     -0.505642   6 C  py        
+    22      0.424320   4 H  s                19     -0.378557   3 H  s         
+    51     -0.366140  12 H  s                20      0.337037   3 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.135773D+00
+              MO Center= -9.6D-01, -2.1D-01,  1.4D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.052111   5 H  s                17      0.860553   2 C  py        
+    47      0.732390  10 C  py               46      0.709062  10 C  px        
+    49      0.643224  11 H  s                23     -0.623380   5 H  s         
+     6     -0.617230   1 C  s                 7      0.592148   1 C  px        
+    50     -0.589538  11 H  s                22      0.580903   4 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.139147D+00
+              MO Center=  1.0D+00,  2.7D-01,  5.0D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.113679  10 C  py               31     -1.052908   6 C  px        
+    17      1.041187   2 C  py               35      0.962836   7 H  s         
+    52     -0.941246  12 H  s                16     -0.787915   2 C  px        
+    37      0.776077   8 H  s                32      0.725595   6 C  py        
+    51      0.709838  12 H  s                33     -0.686334   6 C  pz        
+
+ Vector   47  Occ=0.000000D+00  E= 1.211178D+00
+              MO Center=  1.9D-01,  2.9D-01, -2.8D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.971565   2 C  px               30     -1.850819   6 C  s         
+    31      1.168017   6 C  px               45      1.172946  10 C  s         
+    17     -1.134498   2 C  py               46     -0.974502  10 C  px        
+    18      0.836973   2 C  pz               15      0.807790   2 C  s         
+     6      0.758546   1 C  s                 8      0.666859   1 C  py        
+
+ Vector   48  Occ=0.000000D+00  E= 1.453650D+00
+              MO Center=  4.4D-01, -4.3D-01,  2.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.652171   6 C  s                16     -1.388599   2 C  px        
+    26     -1.285423   6 C  s                11     -0.873910   2 C  s         
+    15      0.696389   2 C  s                37     -0.691917   8 H  s         
+     2     -0.641596   1 C  s                35     -0.581662   7 H  s         
+     7     -0.553446   1 C  px               45      0.486490  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.493113D+00
+              MO Center=  7.2D-01, -5.0D-01,  2.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.434790   2 C  py               45     -2.341865  10 C  s         
+    32     -2.083754   6 C  py               16      2.050953   2 C  px        
+     6      1.610425   1 C  s                18     -1.488880   2 C  pz        
+    31     -1.438125   6 C  px               33      1.048969   6 C  pz        
+    35     -0.834562   7 H  s                 7      0.756506   1 C  px        
+
+ Vector   50  Occ=0.000000D+00  E= 1.769591D+00
+              MO Center=  2.0D-01,  6.2D-02, -3.5D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.602326   1 C  s                45      2.536654  10 C  s         
+    30     -2.309907   6 C  s                16      1.317395   2 C  px        
+    41     -1.318461  10 C  s                 2     -1.114593   1 C  s         
+    26      0.996042   6 C  s                32     -0.687029   6 C  py        
+    52     -0.518802  12 H  s                24     -0.492683   5 H  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.835831D+00
+              MO Center=  4.4D-01,  1.2D-01,  9.6D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.041829   2 C  s                30     -3.382516   6 C  s         
+    45     -2.996521  10 C  s                11     -1.655548   2 C  s         
+    16      1.545538   2 C  px               41      0.986107  10 C  s         
+    26      0.849303   6 C  s                31      0.781728   6 C  px        
+    32     -0.723488   6 C  py               47      0.685144  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.044338D+00
+              MO Center= -6.7D-01, -2.2D-01, -1.0D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.703692   1 C  s                45     -2.553044  10 C  s         
+    15     -1.970990   2 C  s                17      1.847187   2 C  py        
+     2     -1.658349   1 C  s                16      1.510329   2 C  px        
+    41      1.101463  10 C  s                 7      0.906553   1 C  px        
+    11      0.794494   2 C  s                47      0.752239  10 C  py        
 
 
  center of mass
  --------------
- x =   0.13693279 y =  -0.19506581 z =   0.07320830
+ x =   0.13693799 y =  -0.19506826 z =   0.07320365
 
  moments of inertia (a.u.)
  ------------------
-         199.909050030270         -22.109186049083         -16.282854347106
-         -22.109186049083         234.030272687262          63.271694354229
-         -16.282854347106          63.271694354229         343.279888107693
+         199.909162271524         -22.109344334480         -16.283702301608
+         -22.109344334480         234.030043508501          63.271563898832
+         -16.283702301608          63.271563898832         343.278886538707
 
      Multipole analysis of the density
      ---------------------------------
@@ -19989,19 +30068,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.225099     -1.835558     -1.835558      3.446018
-     1   0 1 0      0.115122      3.118824      3.118824     -6.122525
-     1   0 0 1     -0.046933     -0.948498     -0.948498      1.850063
+     1   1 0 0     -0.225021     -1.835586     -1.835586      3.446151
+     1   0 1 0      0.115117      3.118853      3.118853     -6.122588
+     1   0 0 1     -0.046878     -0.948411     -0.948411      1.849944
 
-     2   2 0 0    -19.446133    -71.121378    -71.121378    122.796622
-     2   1 1 0      0.611628     -7.029046     -7.029046     14.669720
-     2   1 0 1     -0.208948     -4.940114     -4.940114      9.671281
-     2   0 2 0    -19.461302    -60.498032    -60.498032    101.534762
-     2   0 1 1     -0.083820     19.780258     19.780258    -39.644336
-     2   0 0 2    -20.814532    -27.013344    -27.013344     33.212156
+     2   2 0 0    -19.445574    -71.120905    -71.120905    122.796236
+     2   1 1 0      0.611537     -7.029117     -7.029117     14.669772
+     2   1 0 1     -0.208890     -4.940298     -4.940298      9.671707
+     2   0 2 0    -19.460885    -60.497746    -60.497746    101.534606
+     2   0 1 1     -0.083963     19.780091     19.780091    -39.644146
+     2   0 0 2    -20.814539    -27.013468    -27.013468     33.212398
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -20022,28 +30162,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.278539  -1.515374   0.320156   -0.003986  -0.004108  -0.005632
-   2 C       0.265505  -0.212714   0.155536   -0.009911   0.031173  -0.060579
-   3 H      -2.900111  -2.125802  -1.531374    0.003026   0.002241   0.010301
-   4 H      -3.711232  -0.246327   1.058305    0.005346  -0.005625  -0.002756
-   5 H      -2.195206  -3.159067   1.536416   -0.001916   0.006038  -0.003831
-   6 C       2.390749  -1.319964   0.927689   -0.004663  -0.002970  -0.016511
-   7 H       2.384568  -2.967033   2.113457   -0.000115   0.014143   0.005617
-   8 H       4.186752  -0.338616   0.784094   -0.000929  -0.000306  -0.000213
-   9 H       0.319204   0.812447  -2.965095    0.019504  -0.076220  -0.010929
-  10 C       0.328448   2.247544  -1.027152   -0.017254   0.032070   0.068957
-  11 H      -1.069835   3.583947  -0.330893    0.011797   0.002526   0.019899
-  12 H       2.194899   3.120972  -1.072219   -0.000900   0.001040  -0.004323
+   1 C      -2.278529  -1.515373   0.320145   -0.003981  -0.004105  -0.005635
+   2 C       0.265522  -0.212741   0.155508   -0.009894   0.031156  -0.060571
+   3 H      -2.900121  -2.125799  -1.531379    0.003026   0.002241   0.010303
+   4 H      -3.711223  -0.246328   1.058314    0.005342  -0.005625  -0.002755
+   5 H      -2.195201  -3.159068   1.536405   -0.001917   0.006037  -0.003831
+   6 C       2.390749  -1.319951   0.927708   -0.004675  -0.002962  -0.016513
+   7 H       2.384560  -2.967016   2.113454   -0.000114   0.014147   0.005615
+   8 H       4.186741  -0.338619   0.784110   -0.000932  -0.000310  -0.000213
+   9 H       0.319191   0.812433  -2.965106    0.019505  -0.076219  -0.010930
+  10 C       0.328448   2.247545  -1.027156   -0.017252   0.032063   0.068951
+  11 H      -1.069832   3.583965  -0.330849    0.011791   0.002534   0.019902
+  12 H       2.194897   3.120967  -1.072235   -0.000899   0.001042  -0.004323
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.11   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.12   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     8
- neb: final energy  -156.31231172235763     
+ neb: final energy  -156.31230927174047     
  neb: running bead                     9
 
                                  NWChem DFT Module
@@ -20053,6 +30193,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -20069,9 +30219,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -20100,7 +30250,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -20112,315 +30262,573 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    126.3
-   Time prior to 1st pass:    126.3
+   Time after variat. SCF:     22.9
+   Time prior to 1st pass:     22.9
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215997
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.931D+05 #integrals = 8.867D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1151894
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3584579630 -2.77D+02  1.07D-04  3.12D-05   127.1
- d= 0,ls=0.0,diis     2   -156.3584631489 -5.19D-06  3.17D-05  1.17D-06   127.4
- d= 0,ls=0.0,diis     3   -156.3584630759  7.30D-08  2.08D-05  1.80D-06   127.8
- d= 0,ls=0.0,diis     4   -156.3584633018 -2.26D-07  5.17D-06  8.43D-08   128.1
- d= 0,ls=0.0,diis     5   -156.3584633127 -1.09D-08  1.11D-06  5.60D-09   128.4
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3584633134 -7.01D-10  1.93D-07  5.34D-11   128.8
- d= 0,ls=0.0,diis     7   -156.3584633135 -8.70D-12  8.95D-08  7.20D-12   129.3
+ d= 0,ls=0.0,diis     1   -156.3584571970 -2.77D+02  1.06D-04  3.11D-05    23.0
+ d= 0,ls=0.0,diis     2   -156.3584624086 -5.21D-06  2.62D-05  8.41D-07    23.0
+ d= 0,ls=0.0,diis     3   -156.3584623901  1.85D-08  1.68D-05  1.08D-06    23.1
+ d= 0,ls=0.0,diis     4   -156.3584625219 -1.32D-07  4.90D-06  7.05D-08    23.1
 
 
-         Total DFT energy =     -156.358463313458
-      One electron energy =     -446.645930369400
-           Coulomb energy =      194.600667127310
-    Exchange-Corr. energy =      -24.609450535921
- Nuclear repulsion energy =      120.296250464553
+         Total DFT energy =     -156.358462521916
+      One electron energy =     -446.645566930280
+           Coulomb energy =      194.600258725708
+    Exchange-Corr. energy =      -24.609433209416
+ Nuclear repulsion energy =      120.296278892072
 
- Numeric. integr. density =       32.000015928697
+ Numeric. integr. density =       32.000015928313
 
-     Total iterative time =      3.0s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
+ Vector    1  Occ=2.000000D+00  E=-1.012606D+01
+              MO Center=  1.6D-01, -1.4D-01,  8.8D-02, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985203   2 C  s                11      0.110337   2 C  s         
+    15     -0.096660   2 C  s                30      0.033522   6 C  s         
+    40     -0.030672  10 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011501D+01
+              MO Center=  1.8D-01,  1.1D+00, -6.1D-01, r^2= 6.9D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.983007  10 C  s                41      0.112512  10 C  s         
+    45     -0.095684  10 C  s                 1     -0.076336   1 C  s         
+    10      0.028566   2 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011148D+01
+              MO Center= -1.2D+00, -8.1D-01,  1.7D-01, r^2= 6.8D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.983058   1 C  s                 2      0.112138   1 C  s         
+     6     -0.094401   1 C  s                40      0.074859  10 C  s         
+    10      0.025844   2 C  s         
+
  Vector    4  Occ=2.000000D+00  E=-1.009557D+01
               MO Center=  1.3D+00, -6.9D-01,  5.8D-01, r^2= 3.0D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985258   6 C  s         
+    25      0.985258   6 C  s                26      0.106601   6 C  s         
+    30     -0.081475   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.109490D-01
+ Vector    5  Occ=2.000000D+00  E=-8.109557D-01
               MO Center=  1.2D-01, -6.1D-02,  1.9D-03, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.334090   2 C  s                45      0.259736  10 C  s         
-     6      0.219245   1 C  s                30      0.185926   6 C  s         
-    11      0.171097   2 C  s                10     -0.163301   2 C  s         
+    15      0.334102   2 C  s                45      0.259727  10 C  s         
+     6      0.219233   1 C  s                30      0.185929   6 C  s         
+    11      0.171102   2 C  s                10     -0.163304   2 C  s         
+    26      0.107660   6 C  s                40     -0.108149  10 C  s         
+    41      0.106548  10 C  s                25     -0.097286   6 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.939126D-01
+ Vector    6  Occ=2.000000D+00  E=-6.939131D-01
               MO Center= -5.7D-01, -9.8D-02, -1.1D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.510253   1 C  s                45     -0.414469  10 C  s         
+     6      0.510250   1 C  s                45     -0.414467  10 C  s         
      1     -0.166229   1 C  s                 2      0.156780   1 C  s         
+    40      0.134560  10 C  s                41     -0.126408  10 C  s         
+    13     -0.112090   2 C  py               23      0.101346   5 H  s         
+    19      0.095370   3 H  s                21      0.093813   4 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.768572D-01
+ Vector    7  Occ=2.000000D+00  E=-6.768616D-01
               MO Center=  5.1D-01, -2.0D-01,  1.8D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.418996   6 C  s                45     -0.325193  10 C  s         
-     6     -0.223971   1 C  s                26      0.176871   6 C  s         
-    25     -0.168328   6 C  s                12      0.155055   2 C  px        
+    30      0.418989   6 C  s                45     -0.325195  10 C  s         
+     6     -0.223975   1 C  s                26      0.176870   6 C  s         
+    25     -0.168326   6 C  s                12      0.155061   2 C  px        
+    40      0.105867  10 C  s                41     -0.101774  10 C  s         
+    34      0.100113   7 H  s                13     -0.099221   2 C  py        
 
- Vector    8  Occ=2.000000D+00  E=-5.186556D-01
+ Vector    8  Occ=2.000000D+00  E=-5.186587D-01
               MO Center=  4.2D-01, -1.8D-01,  1.9D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.467754   2 C  s                30     -0.267958   6 C  s         
-    45     -0.220764  10 C  s                 6     -0.181572   1 C  s         
-    27     -0.174309   6 C  px               43     -0.159609  10 C  py        
+    15      0.467756   2 C  s                30     -0.267963   6 C  s         
+    45     -0.220770  10 C  s                 6     -0.181579   1 C  s         
+    27     -0.174310   6 C  px               43     -0.159606  10 C  py        
+     3      0.146460   1 C  px               11      0.134898   2 C  s         
+    10     -0.132076   2 C  s                36     -0.124469   8 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.536293D-01
+ Vector    9  Occ=2.000000D+00  E=-4.536322D-01
               MO Center=  1.1D-01,  1.4D-01, -3.2D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.196334  10 C  py               49      0.170102  11 H  s         
+    43      0.196337  10 C  py               49      0.170097  11 H  s         
+    28     -0.139190   6 C  py               14      0.133990   2 C  pz        
+    50      0.132287  11 H  s                 3      0.129941   1 C  px        
+    47      0.129486  10 C  py               27     -0.126479   6 C  px        
+     5      0.125731   1 C  pz               42     -0.120983  10 C  px        
 
- Vector   10  Occ=2.000000D+00  E=-4.469969D-01
+ Vector   10  Occ=2.000000D+00  E=-4.469998D-01
               MO Center=  3.0D-01, -1.6D-01,  1.2D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.199447   2 C  px               42      0.196741  10 C  px        
-    27     -0.178014   6 C  px                4     -0.175559   1 C  py        
-    30     -0.150323   6 C  s         
+    12      0.199463   2 C  px               42      0.196738  10 C  px        
+    27     -0.178012   6 C  px                4     -0.175545   1 C  py        
+    30     -0.150328   6 C  s                51      0.149112  12 H  s         
+    46      0.142881  10 C  px               16      0.140405   2 C  px        
+    23      0.137141   5 H  s                 8     -0.123013   1 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.379572D-01
+ Vector   11  Occ=2.000000D+00  E=-4.379586D-01
               MO Center= -1.1D-01, -3.5D-02, -8.4D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.220029  10 C  pz               28      0.170912   6 C  py        
-    13      0.154350   2 C  py               38     -0.153529   9 H  s         
-    48      0.154213  10 C  pz        
+    44      0.220032  10 C  pz               28      0.170901   6 C  py        
+    13      0.154358   2 C  py               38     -0.153526   9 H  s         
+    48      0.154216  10 C  pz               21      0.149338   4 H  s         
+     4      0.142514   1 C  py               39     -0.141064   9 H  s         
+     3     -0.130673   1 C  px               22      0.129623   4 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.932251D-01
+ Vector   12  Occ=2.000000D+00  E=-3.932250D-01
               MO Center= -8.5D-01, -1.6D-01, -2.3D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.294621   1 C  pz                9      0.233493   1 C  pz        
-    19     -0.203647   3 H  s                20     -0.185491   3 H  s         
-    44     -0.153821  10 C  pz        
+     5      0.294622   1 C  pz                9      0.233497   1 C  pz        
+    19     -0.203648   3 H  s                20     -0.185492   3 H  s         
+    44     -0.153815  10 C  pz               21      0.143660   4 H  s         
+    43     -0.144014  10 C  py               49     -0.139483  11 H  s         
+    22      0.127421   4 H  s                48     -0.127849  10 C  pz        
 
  Vector   13  Occ=2.000000D+00  E=-3.695529D-01
               MO Center= -3.9D-01, -4.9D-01,  2.3D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.238315   1 C  py               23     -0.210857   5 H  s         
-    24     -0.199592   5 H  s                 8      0.194099   1 C  py        
-    27     -0.168923   6 C  px               42      0.161811  10 C  px        
+     4      0.238321   1 C  py               23     -0.210860   5 H  s         
+    24     -0.199595   5 H  s                 8      0.194106   1 C  py        
+    27     -0.168925   6 C  px               42      0.161794  10 C  px        
+     5     -0.139171   1 C  pz               21      0.133487   4 H  s         
+     3     -0.132606   1 C  px               22      0.129196   4 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.515403D-01
+ Vector   14  Occ=2.000000D+00  E=-3.515430D-01
               MO Center=  1.1D-01,  4.1D-01, -2.4D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.254638   2 C  px               42     -0.246349  10 C  px        
-     3     -0.221863   1 C  px               46     -0.207237  10 C  px        
-    52     -0.186301  12 H  s                27     -0.179200   6 C  px        
-    51     -0.177537  12 H  s                 7     -0.173271   1 C  px        
-    16      0.159353   2 C  px        
+    12      0.254633   2 C  px               42     -0.246362  10 C  px        
+     3     -0.221859   1 C  px               46     -0.207247  10 C  px        
+    52     -0.186312  12 H  s                27     -0.179187   6 C  px        
+    51     -0.177549  12 H  s                 7     -0.173267   1 C  px        
+    16      0.159348   2 C  px               39      0.133720   9 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.337664D-01
+ Vector   15  Occ=2.000000D+00  E=-3.337694D-01
               MO Center=  4.1D-01, -1.4D-01,  9.8D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.261460   2 C  py               44      0.201473  10 C  pz        
-    43     -0.196996  10 C  py               17      0.186057   2 C  py        
-    35      0.179536   7 H  s                34      0.163533   7 H  s         
-    28     -0.162180   6 C  py               48      0.158832  10 C  pz        
+    13      0.261462   2 C  py               44      0.201478  10 C  pz        
+    43     -0.196992  10 C  py               17      0.186063   2 C  py        
+    35      0.179534   7 H  s                34      0.163533   7 H  s         
+    28     -0.162181   6 C  py               48      0.158835  10 C  pz        
+     3     -0.145798   1 C  px               37     -0.142384   8 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.363150D-01
+ Vector   16  Occ=2.000000D+00  E=-2.363212D-01
               MO Center=  6.2D-01, -3.7D-01,  2.2D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.314121   6 C  pz               18      0.293978   2 C  pz        
-    14      0.285162   2 C  pz               29      0.285022   6 C  pz        
-    32      0.207981   6 C  py               28      0.197134   6 C  py        
-    39      0.153685   9 H  s         
+    33      0.314112   6 C  pz               18      0.293980   2 C  pz        
+    14      0.285167   2 C  pz               29      0.285016   6 C  pz        
+    32      0.207980   6 C  py               28      0.197135   6 C  py        
+    39      0.153689   9 H  s                20      0.125418   3 H  s         
+    17      0.112850   2 C  py               22     -0.113223   4 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 4.033005D-02
+ Vector   17  Occ=0.000000D+00  E= 4.032474D-02
               MO Center=  5.2D-01, -3.8D-01,  2.1D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.577832   2 C  pz               33     -0.530188   6 C  pz        
-    32     -0.349095   6 C  py               14      0.338028   2 C  pz        
-    20      0.318943   3 H  s                29     -0.280301   6 C  pz        
-    17      0.269206   2 C  py               39      0.262032   9 H  s         
-    50     -0.240543  11 H  s                22     -0.227913   4 H  s         
+    18      0.577831   2 C  pz               33     -0.530195   6 C  pz        
+    32     -0.349096   6 C  py               14      0.338032   2 C  pz        
+    20      0.318923   3 H  s                29     -0.280307   6 C  pz        
+    17      0.269203   2 C  py               39      0.262005   9 H  s         
+    50     -0.240545  11 H  s                22     -0.227913   4 H  s         
 
  Vector   18  Occ=0.000000D+00  E= 1.137418D-01
               MO Center= -2.9D-01,  2.9D-01, -4.9D-01, r^2= 5.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.305248  10 C  s                 6      1.083781   1 C  s         
-    39     -0.919041   9 H  s                50     -0.659146  11 H  s         
-    20     -0.634956   3 H  s                22     -0.610587   4 H  s         
-    30      0.540359   6 C  s                52     -0.506153  12 H  s         
-    24     -0.476551   5 H  s                48     -0.426929  10 C  pz        
+    45      1.305248  10 C  s                 6      1.083751   1 C  s         
+    39     -0.919070   9 H  s                50     -0.659152  11 H  s         
+    20     -0.634965   3 H  s                22     -0.610568   4 H  s         
+    30      0.540351   6 C  s                52     -0.506128  12 H  s         
+    24     -0.476522   5 H  s                48     -0.426944  10 C  pz        
 
- Vector   19  Occ=0.000000D+00  E= 1.475214D-01
+ Vector   19  Occ=0.000000D+00  E= 1.475205D-01
               MO Center=  2.7D-01,  1.0D-01, -1.5D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.937441  12 H  s                24      0.923843   5 H  s         
-    39     -0.756013   9 H  s                46     -0.747599  10 C  px        
-    37      0.583414   8 H  s                 6     -0.493768   1 C  s         
-    30     -0.469952   6 C  s                31     -0.449127   6 C  px        
-    35      0.437861   7 H  s                50     -0.422034  11 H  s         
+    52      0.937455  12 H  s                24      0.923856   5 H  s         
+    39     -0.755985   9 H  s                46     -0.747593  10 C  px        
+    37      0.583430   8 H  s                 6     -0.493815   1 C  s         
+    30     -0.469970   6 C  s                31     -0.449141   6 C  px        
+    35      0.437884   7 H  s                50     -0.422004  11 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.697346D-01
+ Vector   20  Occ=0.000000D+00  E= 1.697332D-01
               MO Center=  4.6D-01, -5.7D-01,  5.0D-01, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.027980   7 H  s                37     -0.886217   8 H  s         
-    24      0.740139   5 H  s                 8      0.700864   1 C  py        
-    32      0.660433   6 C  py               22     -0.533321   4 H  s         
-    52     -0.497708  12 H  s                31      0.389374   6 C  px        
-     6      0.383064   1 C  s                33     -0.374077   6 C  pz        
+    35      1.027970   7 H  s                37     -0.886220   8 H  s         
+    24      0.740106   5 H  s                 8      0.700854   1 C  py        
+    32      0.660421   6 C  py               22     -0.533338   4 H  s         
+    52     -0.497666  12 H  s                31      0.389368   6 C  px        
+     6      0.383143   1 C  s                33     -0.374072   6 C  pz        
 
  Vector   21  Occ=0.000000D+00  E= 1.804218D-01
               MO Center= -8.4D-01,  9.8D-02, -2.8D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.653110   1 C  s                22     -1.242872   4 H  s         
-    45     -1.151337  10 C  s                39      0.862741   9 H  s         
-    52      0.771985  12 H  s                20     -0.766728   3 H  s         
-     7     -0.541327   1 C  px               48      0.460170  10 C  pz        
-    24     -0.368680   5 H  s                46     -0.316521  10 C  px        
+     6      1.653130   1 C  s                22     -1.242847   4 H  s         
+    45     -1.151323  10 C  s                39      0.862706   9 H  s         
+    52      0.772006  12 H  s                20     -0.766759   3 H  s         
+     7     -0.541329   1 C  px               48      0.460155  10 C  pz        
+    24     -0.368711   5 H  s                46     -0.316529  10 C  px        
 
- Vector   22  Occ=0.000000D+00  E= 1.892040D-01
+ Vector   22  Occ=0.000000D+00  E= 1.892025D-01
               MO Center= -4.7D-01,  4.1D-01, -2.7D-01, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.332187  11 H  s                 6      0.910508   1 C  s         
-    20     -0.808956   3 H  s                47     -0.736535  10 C  py        
-    48     -0.692920  10 C  pz               39     -0.635869   9 H  s         
-    24     -0.628587   5 H  s                30     -0.594724   6 C  s         
-    45     -0.516520  10 C  s                 8     -0.482820   1 C  py        
+    50      1.332222  11 H  s                 6      0.910435   1 C  s         
+    20     -0.808924   3 H  s                47     -0.736559  10 C  py        
+    48     -0.692954  10 C  pz               39     -0.635906   9 H  s         
+    24     -0.628561   5 H  s                30     -0.594618   6 C  s         
+    45     -0.516555  10 C  s                 8     -0.482828   1 C  py        
 
- Vector   23  Occ=0.000000D+00  E= 1.983693D-01
+ Vector   23  Occ=0.000000D+00  E= 1.983692D-01
               MO Center=  1.1D+00, -1.6D-01,  4.6D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.779611   6 C  s                45     -1.139941  10 C  s         
-    37     -1.106165   8 H  s                35     -1.024892   7 H  s         
-    52      0.784013  12 H  s                50      0.591668  11 H  s         
-     6     -0.560440   1 C  s                24      0.439234   5 H  s         
-    16     -0.353903   2 C  px               17      0.341677   2 C  py        
+    30      1.779652   6 C  s                45     -1.139941  10 C  s         
+    37     -1.106171   8 H  s                35     -1.024937   7 H  s         
+    52      0.784020  12 H  s                50      0.591609  11 H  s         
+     6     -0.560531   1 C  s                24      0.439242   5 H  s         
+    16     -0.353927   2 C  px               17      0.341669   2 C  py        
 
- Vector   24  Occ=0.000000D+00  E= 2.087575D-01
+ Vector   24  Occ=0.000000D+00  E= 2.087572D-01
               MO Center= -1.2D+00, -3.3D-01, -3.6D-01, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.399788   3 H  s                 9      1.164476   1 C  pz        
-    22     -0.961660   4 H  s                50      0.673667  11 H  s         
-    39     -0.623070   9 H  s                48     -0.523886  10 C  pz        
-    24     -0.442501   5 H  s                15      0.429439   2 C  s         
-    45     -0.425988  10 C  s                 5      0.301328   1 C  pz        
+    20      1.399796   3 H  s                 9      1.164496   1 C  pz        
+    22     -0.961691   4 H  s                50      0.673600  11 H  s         
+    39     -0.623047   9 H  s                48     -0.523870  10 C  pz        
+    24     -0.442512   5 H  s                15      0.429499   2 C  s         
+    45     -0.425944  10 C  s                 5      0.301331   1 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.365494D-01
+ Vector   25  Occ=0.000000D+00  E= 2.365489D-01
               MO Center=  1.7D-01, -2.4D-01,  3.1D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.088114   5 H  s                52     -0.965744  12 H  s         
-    46      0.845007  10 C  px               35     -0.840085   7 H  s         
-    50      0.722967  11 H  s                37      0.711986   8 H  s         
-     8      0.633341   1 C  py               22     -0.632743   4 H  s         
-     7     -0.583187   1 C  px               45      0.527492  10 C  s         
+    24      1.088133   5 H  s                52     -0.965745  12 H  s         
+    46      0.844997  10 C  px               35     -0.840071   7 H  s         
+    50      0.722940  11 H  s                37      0.711972   8 H  s         
+     8      0.633358   1 C  py               22     -0.632749   4 H  s         
+     7     -0.583191   1 C  px               45      0.527533  10 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.587327D-01
+ Vector   26  Occ=0.000000D+00  E= 2.587288D-01
               MO Center= -2.9D-01, -6.8D-02, -4.7D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.932210   2 C  s                45     -1.108612  10 C  s         
-     6     -1.063784   1 C  s                47      0.994976  10 C  py        
-     7     -0.960582   1 C  px               30     -0.766308   6 C  s         
-     8     -0.668725   1 C  py               16     -0.634092   2 C  px        
-    31      0.408194   6 C  px               48     -0.363587  10 C  pz        
+    15      2.932190   2 C  s                45     -1.108599  10 C  s         
+     6     -1.063755   1 C  s                47      0.994981  10 C  py        
+     7     -0.960572   1 C  px               30     -0.766346   6 C  s         
+     8     -0.668719   1 C  py               16     -0.634071   2 C  px        
+    31      0.408181   6 C  px               48     -0.363576  10 C  pz        
 
- Vector   27  Occ=0.000000D+00  E= 3.481412D-01
+ Vector   27  Occ=0.000000D+00  E= 3.481382D-01
               MO Center=  2.9D-01, -2.8D-02,  3.2D-02, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.872475   2 C  py               45     -1.458484  10 C  s         
-    16      1.393143   2 C  px               47      1.318443  10 C  py        
-     7      1.250935   1 C  px               32     -1.226445   6 C  py        
-     6      1.135702   1 C  s                37      1.104380   8 H  s         
-    35     -1.095950   7 H  s                18     -0.756948   2 C  pz        
+    17      1.872441   2 C  py               45     -1.458431  10 C  s         
+    16      1.393137   2 C  px               47      1.318415  10 C  py        
+     7      1.250941   1 C  px               32     -1.226457   6 C  py        
+     6      1.135698   1 C  s                37      1.104405   8 H  s         
+    35     -1.095979   7 H  s                18     -0.756925   2 C  pz        
 
- Vector   28  Occ=0.000000D+00  E= 4.401978D-01
+ Vector   28  Occ=0.000000D+00  E= 4.401962D-01
               MO Center=  1.0D+00, -5.6D-01,  4.6D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.881737   6 C  s                16     -2.538678   2 C  px        
-    31     -2.446551   6 C  px               15     -2.282271   2 C  s         
-    17      1.397778   2 C  py               18     -1.202241   2 C  pz        
-    32      1.129440   6 C  py               33     -1.081157   6 C  pz        
-     8     -0.848371   1 C  py               46      0.846840  10 C  px        
+    30      2.881740   6 C  s                16     -2.538666   2 C  px        
+    31     -2.446555   6 C  px               15     -2.282304   2 C  s         
+    17      1.397749   2 C  py               18     -1.202254   2 C  pz        
+    32      1.129424   6 C  py               33     -1.081190   6 C  pz        
+     8     -0.848364   1 C  py               46      0.846828  10 C  px        
 
- Vector   29  Occ=0.000000D+00  E= 6.464820D-01
+ Vector   29  Occ=0.000000D+00  E= 6.464816D-01
               MO Center= -4.7D-01,  1.2D-01, -2.0D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.614161   1 C  py               46     -0.615360  10 C  px        
-    42      0.473323  10 C  px                4     -0.466326   1 C  py        
-     9     -0.380738   1 C  pz               23      0.368911   5 H  s         
-    47     -0.370456  10 C  py               15     -0.365694   2 C  s         
-    51      0.346615  12 H  s                 5      0.275058   1 C  pz        
+     8      0.614130   1 C  py               46     -0.615342  10 C  px        
+    42      0.473322  10 C  px                4     -0.466318   1 C  py        
+     9     -0.380727   1 C  pz               23      0.368910   5 H  s         
+    47     -0.370448  10 C  py               15     -0.365685   2 C  s         
+    51      0.346615  12 H  s                 5      0.275056   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.888351D-01
+              MO Center= -1.8D-01, -3.4D-01,  6.5D-02, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.936589   1 C  px                3     -0.632428   1 C  px        
+    32     -0.543422   6 C  py               16      0.500723   2 C  px        
+    46     -0.442877  10 C  px               47      0.413814  10 C  py        
+    31     -0.366338   6 C  px               43     -0.340903  10 C  py        
+    34     -0.310947   7 H  s                36      0.303870   8 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.108278D-01
+              MO Center=  3.1D-01, -3.4D-01,  2.1D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.663078   1 C  pz               47      0.654408  10 C  py        
+    29     -0.621897   6 C  pz               33      0.566316   6 C  pz        
+    14     -0.403154   2 C  pz                5     -0.340065   1 C  pz        
+    43     -0.302590  10 C  py               16     -0.293325   2 C  px        
+    17      0.283034   2 C  py               19      0.276895   3 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.192466D-01
+              MO Center= -2.0D-02,  9.4D-02, -2.9D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.823502   2 C  px               47     -0.770517  10 C  py        
+     7      0.674117   1 C  px                8      0.639798   1 C  py        
+    15     -0.600798   2 C  s                43      0.524056  10 C  py        
+     3     -0.472420   1 C  px               30     -0.469634   6 C  s         
+    48      0.469549  10 C  pz               44     -0.419971  10 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.709779D-01
+              MO Center= -1.1D-01,  2.0D-01, -6.9D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.941239  10 C  pz               47      0.688682  10 C  py        
+     9     -0.654166   1 C  pz               44     -0.635033  10 C  pz        
+     8     -0.499699   1 C  py               18     -0.436485   2 C  pz        
+     5      0.395315   1 C  pz               33      0.376965   6 C  pz        
+    19     -0.315623   3 H  s                21      0.315721   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.249996D-01
+              MO Center=  4.8D-01, -1.4D-01,  2.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30     -0.782749   6 C  s                16      0.750956   2 C  px        
+    17     -0.744951   2 C  py               32      0.569885   6 C  py        
+    48     -0.547111  10 C  pz               28     -0.520577   6 C  py        
+    33      0.506344   6 C  pz                9     -0.482397   1 C  pz        
+    47     -0.463471  10 C  py               29     -0.448656   6 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.376770D-01
+              MO Center=  3.9D-01,  2.8D-01, -9.3D-03, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.978028   2 C  px               30     -0.706988   6 C  s         
+    13     -0.621069   2 C  py                9     -0.610666   1 C  pz        
+    17      0.523522   2 C  py               47      0.518068  10 C  py        
+    33     -0.508435   6 C  pz                6      0.472161   1 C  s         
+    18      0.470708   2 C  pz                8      0.449540   1 C  py        
+
+ Vector   36  Occ=0.000000D+00  E= 8.571745D-01
+              MO Center=  9.4D-01, -4.1D-01,  4.8D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.722853   2 C  px               36     -0.644665   8 H  s         
+    12     -0.635672   2 C  px               31      0.578904   6 C  px        
+     7      0.554460   1 C  px               34     -0.440525   7 H  s         
+    33      0.437783   6 C  pz               27     -0.376445   6 C  px        
+    48     -0.301598  10 C  pz                8      0.291686   1 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.713613D-01
+              MO Center= -5.4D-02, -5.6D-01,  3.1D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.492803   2 C  pz                9     -0.822000   1 C  pz        
+    17     -0.736195   2 C  py               14     -0.700235   2 C  pz        
+    47     -0.667928  10 C  py               45      0.646379  10 C  s         
+    30     -0.615768   6 C  s                 7     -0.550168   1 C  px        
+    16      0.507002   2 C  px               46     -0.488073  10 C  px        
+
+ Vector   38  Occ=0.000000D+00  E= 9.270633D-01
+              MO Center= -2.0D-01, -1.2D-01, -1.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.213518   2 C  py                8     -1.089631   1 C  py        
+    48     -1.052863  10 C  pz               16     -0.775689   2 C  px        
+     7      0.691818   1 C  px                9     -0.683292   1 C  pz        
+    22      0.656041   4 H  s                30      0.651016   6 C  s         
+    47     -0.652545  10 C  py               39     -0.586351   9 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.872875D-01
+              MO Center= -5.2D-01,  2.0D-01, -4.4D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.119410   2 C  px               30     -0.903268   6 C  s         
+    46     -0.787957  10 C  px               50     -0.731218  11 H  s         
+     8      0.700395   1 C  py               38      0.612226   9 H  s         
+    52      0.522706  12 H  s                22     -0.485420   4 H  s         
+    32     -0.487015   6 C  py               18      0.463580   2 C  pz        
+
+ Vector   40  Occ=0.000000D+00  E= 9.919104D-01
+              MO Center=  2.0D-01,  4.5D-02, -6.7D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.370601  10 C  px               17     -1.031394   2 C  py        
+    52     -0.891621  12 H  s                 9     -0.860549   1 C  pz        
+    37     -0.769816   8 H  s                 8      0.740271   1 C  py        
+    18      0.730347   2 C  pz               45      0.733785  10 C  s         
+     6     -0.703532   1 C  s                16     -0.700139   2 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.036973D+00
+              MO Center= -4.9D-01,  3.1D-01, -4.2D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.798176   9 H  s                18      0.654907   2 C  pz        
+    50     -0.636530  11 H  s                20      0.623077   3 H  s         
+    38     -0.575878   9 H  s                49      0.551050  11 H  s         
+    21      0.477997   4 H  s                 5     -0.444417   1 C  pz        
+    19     -0.443481   3 H  s                31      0.434270   6 C  px        
+
+ Vector   42  Occ=0.000000D+00  E= 1.058119D+00
+              MO Center=  9.5D-01, -4.2D-01,  4.2D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.402888   6 C  py               37     -1.317490   8 H  s         
+    35      1.273905   7 H  s                31      0.975549   6 C  px        
+    46     -0.810990  10 C  px               28     -0.680280   6 C  py        
+    52      0.631555  12 H  s                33     -0.600210   6 C  pz        
+     8     -0.551015   1 C  py               22      0.551514   4 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.079514D+00
+              MO Center= -9.0D-01, -1.8D-01, -5.8D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.117006   3 H  s                39     -0.922479   9 H  s         
+    22     -0.867327   4 H  s                19     -0.750281   3 H  s         
+    16     -0.621983   2 C  px               38      0.563434   9 H  s         
+    50      0.526781  11 H  s                21      0.501134   4 H  s         
+    48     -0.469177  10 C  pz                9      0.458268   1 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.086015D+00
+              MO Center= -6.4D-01, -2.4D-01,  2.0D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.807201   5 H  s                24     -0.634639   5 H  s         
+    22      0.586476   4 H  s                21     -0.549163   4 H  s         
+    46      0.551410  10 C  px               32     -0.538465   6 C  py        
+    49      0.519180  11 H  s                51     -0.494657  12 H  s         
+    31     -0.472251   6 C  px                9     -0.415564   1 C  pz        
+
+ Vector   45  Occ=0.000000D+00  E= 1.121822D+00
+              MO Center= -6.3D-02, -4.2D-01,  2.0D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.083694   5 H  s                23     -0.744467   5 H  s         
+    35     -0.682233   7 H  s                51     -0.650326  12 H  s         
+    52      0.555858  12 H  s                31      0.526507   6 C  px        
+    37     -0.489943   8 H  s                 6     -0.479592   1 C  s         
+    30      0.476270   6 C  s                 9     -0.418706   1 C  pz        
+
+ Vector   46  Occ=0.000000D+00  E= 1.138836D+00
+              MO Center=  2.2D-01,  5.5D-01, -1.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.156214  10 C  py               52     -1.046080  12 H  s         
+    17      1.027316   2 C  py               16     -0.888135   2 C  px        
+    50     -0.702236  11 H  s                31     -0.696207   6 C  px        
+    18     -0.588380   2 C  pz               37      0.574850   8 H  s         
+    30      0.570139   6 C  s                49      0.545489  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.177418D+00
+              MO Center= -5.1D-02, -1.5D-01, -3.9D-02, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.575244   2 C  px               30     -1.581106   6 C  s         
+    17     -1.292198   2 C  py               31      1.275280   6 C  px        
+    45      1.063532  10 C  s                18      1.000384   2 C  pz        
+     8      0.856910   1 C  py               12     -0.612956   2 C  px        
+    35     -0.583652   7 H  s                15      0.573133   2 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.431705D+00
+              MO Center=  5.1D-01, -3.5D-01,  2.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.393284   6 C  s                26     -1.278335   6 C  s         
+    11     -0.931125   2 C  s                15      0.904024   2 C  s         
+    16     -0.779121   2 C  px               35     -0.662267   7 H  s         
+    37     -0.602055   8 H  s                 6      0.563479   1 C  s         
+     2     -0.552526   1 C  s                41     -0.492882  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.509094D+00
+              MO Center=  6.6D-01, -4.7D-01,  2.9D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.203919   2 C  py               16      2.338758   2 C  px        
+    32     -2.195092   6 C  py               45     -1.745252  10 C  s         
+    31     -1.450030   6 C  px                6      1.413474   1 C  s         
+    18     -1.368575   2 C  pz               33      1.024347   6 C  pz        
+     7      0.872268   1 C  px               35     -0.750124   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.758336D+00
+              MO Center=  3.8D-01, -2.5D-01,  1.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.496835   6 C  s                 6     -2.167239   1 C  s         
+    45     -1.846683  10 C  s                16     -1.646887   2 C  px        
+    15     -1.498914   2 C  s                26     -1.269137   6 C  s         
+     2      1.020104   1 C  s                41      0.980826  10 C  s         
+    31     -0.831535   6 C  px               11      0.657856   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.889690D+00
+              MO Center=  1.9D-01,  3.6D-02,  5.4D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.187210   2 C  s                45     -2.943831  10 C  s         
+    30     -2.551376   6 C  s                 6     -2.068111   1 C  s         
+    11     -1.656383   2 C  s                41      1.040539  10 C  s         
+     2      0.735083   1 C  s                31      0.664998   6 C  px        
+    47      0.631873  10 C  py               16      0.609060   2 C  px        
+
+ Vector   52  Occ=0.000000D+00  E= 2.053518D+00
+              MO Center= -5.6D-01,  5.3D-02, -2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.433861   1 C  s                45     -3.874746  10 C  s         
+    17      2.280301   2 C  py               16      1.829745   2 C  px        
+     2     -1.563363   1 C  s                41      1.433298  10 C  s         
+    47      0.936216  10 C  py                7      0.849718   1 C  px        
+    18     -0.822070   2 C  pz               32     -0.749897   6 C  py        
 
 
  center of mass
  --------------
- x =   0.15561263 y =  -0.22824879 z =   0.08319053
+ x =   0.15561491 y =  -0.22825002 z =   0.08318809
 
  moments of inertia (a.u.)
  ------------------
-         208.263655579150         -23.936691794316         -21.311660198915
-         -23.936691794316         242.775260294187          71.898181224452
-         -21.311660198915          71.898181224452         340.000593456339
+         208.263738800595         -23.936767308657         -21.312064089139
+         -23.936767308657         242.775164958409          71.898089285135
+         -21.312064089139          71.898089285135         340.000061951459
 
      Multipole analysis of the density
      ---------------------------------
@@ -20429,19 +30837,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.173209     -2.047792     -2.047792      3.922375
-     1   0 1 0      0.074937      3.521833      3.521833     -6.968729
-     1   0 0 1     -0.065062     -1.084842     -1.084842      2.104621
+     1   1 0 0     -0.173168     -2.047801     -2.047801      3.922433
+     1   0 1 0      0.074912      3.521836      3.521836     -6.968761
+     1   0 0 1     -0.065042     -1.084800     -1.084800      2.104559
 
-     2   2 0 0    -19.244740    -70.628361    -70.628361    122.011981
-     2   1 1 0      0.474824     -7.469912     -7.469912     15.414648
-     2   1 0 1     -0.001899     -6.476786     -6.476786     12.951674
-     2   0 2 0    -19.489474    -60.471431    -60.471431    101.453387
-     2   0 1 1     -0.404331     22.540623     22.540623    -45.485578
-     2   0 0 2    -20.480986    -29.953908    -29.953908     39.426831
+     2   2 0 0    -19.244421    -70.628103    -70.628103    122.011784
+     2   1 1 0      0.474772     -7.469950     -7.469950     15.414672
+     2   1 0 1     -0.001856     -6.476866     -6.476866     12.951877
+     2   0 2 0    -19.489288    -60.471296    -60.471296    101.453304
+     2   0 1 1     -0.404419     22.540525     22.540525    -45.485469
+     2   0 0 2    -20.480889    -29.953930    -29.953930     39.426971
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -20462,48 +30931,74 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.252542  -1.561945   0.333322   -0.002794  -0.002616  -0.002872
-   2 C       0.301460  -0.274888   0.167600   -0.004957   0.012856  -0.031718
-   3 H      -2.922063  -2.086536  -1.541355    0.001866   0.001076   0.006026
-   4 H      -3.657784  -0.295774   1.153639    0.002942  -0.003195  -0.001717
-   5 H      -2.162491  -3.261089   1.486112   -0.001063   0.003632  -0.001974
-   6 C       2.394700  -1.310311   1.097711   -0.003465  -0.001549  -0.009181
-   7 H       2.360363  -3.010589   2.222388   -0.000448   0.007843   0.002833
-   8 H       4.204510  -0.354522   0.958990   -0.000504  -0.000181  -0.000118
-   9 H       0.044929   1.294434  -3.116977    0.009820  -0.038969  -0.006145
-  10 C       0.357817   2.177397  -1.171493   -0.007174   0.019198   0.035618
-  11 H      -0.993204   3.538289  -0.407879    0.006749   0.001649   0.012104
-  12 H       2.239508   3.025548  -1.213140   -0.000972   0.000257  -0.002857
+   1 C      -2.252538  -1.561945   0.333317   -0.002791  -0.002614  -0.002873
+   2 C       0.301468  -0.274902   0.167587   -0.004949   0.012849  -0.031715
+   3 H      -2.922068  -2.086534  -1.541357    0.001865   0.001075   0.006027
+   4 H      -3.657780  -0.295775   1.153644    0.002940  -0.003195  -0.001717
+   5 H      -2.162489  -3.261089   1.486107   -0.001064   0.003632  -0.001973
+   6 C       2.394699  -1.310305   1.097720   -0.003471  -0.001545  -0.009183
+   7 H       2.360359  -3.010581   2.222387   -0.000447   0.007844   0.002832
+   8 H       4.204506  -0.354523   0.958998   -0.000505  -0.000183  -0.000118
+   9 H       0.044923   1.294427  -3.116982    0.009820  -0.038970  -0.006148
+  10 C       0.357817   2.177397  -1.171495   -0.007173   0.019196   0.035619
+  11 H      -0.993203   3.538298  -0.407857    0.006747   0.001653   0.012106
+  12 H       2.239508   3.025546  -1.213148   -0.000972   0.000258  -0.002857
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.19   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.21   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     9
- neb: final energy  -156.35846331345843     
- neb: sum0,sum0_old=   7.8696698121617489E-002   8.7985085137204364E-002                    1 T  0.10000000000000002     
+ neb: final energy  -156.35846252191646     
+ neb: sum0a,sum0b,sum0,sum0_old=   8.7966880432145220E-002   7.8675056809011309E-002   7.8675056809011309E-002   8.7966880432145220E-002                    1 T  0.10000000000000002     
+ neb: imax,Gmax=                  222   5.9078676846445084E-002
 
  neb: Path Energy #                    1
- ----------------------------
- neb:                     1  -156.37324321739513     
- neb:                     2  -156.35852037202568     
- neb:                     3  -156.31252969080384     
- neb:                     4  -156.24531184184588     
- neb:                     5  -156.18633077641732     
- neb:                     6  -156.18607779747202     
- neb:                     7  -156.24497875170715     
- neb:                     8  -156.31231172235763     
- neb:                     9  -156.35846331345843     
- neb:                    10  -156.37324274682101     
+ neb: ----------------------------
+ neb:                     1  -156.37324303279348     
+ neb:                     2  -156.35852061319861     
+ neb:                     3  -156.31253120430060     
+ neb:                     4  -156.24531292093212     
+ neb:                     5  -156.18633111100391     
+ neb:                     6  -156.18607591528394     
+ neb:                     7  -156.24497617563725     
+ neb:                     8  -156.31230927174047     
+ neb:                     9  -156.35846252191646     
+ neb:                    10  -156.37324256572685     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.156E+03                                       *        *                           
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                    *                            *                 
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                           *                                              *        
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                  *
+ neb:   :                 *                                                                 
+ neb: -0.156E+03 *                                                                         *
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.550E+01                            0.100E+02
+ neb:                                            Path
 
-
- XYZ FILE for bead_list:bead_list                                         
+ XYZ FILE for bead_list:bead                                              
  ------------------------------------------
                    12
- energy=  -156.37324321739513     
+energy=   -156.373243
 C          -1.300280   -0.634751    0.116911
 C           0.005174    0.129343    0.001902
 H          -1.454897   -1.265552   -0.768832
@@ -20517,119 +31012,119 @@ C           0.058497    1.462640    0.021371
 H          -0.837380    2.067801    0.121336
 H           0.999949    1.996997   -0.061952
                    12
- energy=  -156.35852037202568     
-C          -1.286369   -0.659000    0.124979
-C           0.022767    0.097527    0.015368
-H          -1.466553   -1.245221   -0.775380
-H          -2.125496    0.018476    0.265431
-H          -1.262556   -1.354467    0.965285
-C           1.247878   -0.728190   -0.051193
-H           1.334927   -1.425668    0.784616
-H           2.159250   -0.130127   -0.122589
-H           1.030889   -1.109712   -1.105311
-C           0.075046    1.424604   -0.058690
-H          -0.798424    2.043475    0.077358
-H           1.023769    1.946454   -0.136322
+energy=   -156.358521
+C          -1.286367   -0.659001    0.124974
+C           0.022763    0.097532    0.015354
+H          -1.466554   -1.245224   -0.775379
+H          -2.125494    0.018474    0.265431
+H          -1.262555   -1.354465    0.965287
+C           1.247873   -0.728193   -0.051207
+H           1.334928   -1.425660    0.784633
+H           2.159251   -0.130128   -0.122589
+H           1.030886   -1.109708   -1.105306
+C           0.075049    1.424604   -0.058681
+H          -0.798419    2.043470    0.077357
+H           1.023768    1.946452   -0.136320
                    12
- energy=  -156.31252969080384     
-C          -1.272560   -0.683290    0.133030
-C           0.040158    0.065743    0.028506
-H          -1.478213   -1.224822   -0.781851
-H          -2.098095   -0.006808    0.316170
-H          -1.245094   -1.409398    0.939504
-C           1.250564   -0.723465    0.034840
-H           1.321834   -1.451254    0.839782
-H           2.168690   -0.138260   -0.029904
-H           0.888157   -0.851749   -1.180509
-C           0.091542    1.386440   -0.138802
-H          -0.759436    2.019085    0.033451
-H           1.047580    1.895931   -0.210664
+energy=   -156.312531
+C          -1.272556   -0.683292    0.133020
+C           0.040150    0.065753    0.028478
+H          -1.478214   -1.224828   -0.781850
+H          -2.098091   -0.006811    0.316168
+H          -1.245091   -1.409395    0.939508
+C           1.250554   -0.723472    0.034813
+H           1.321836   -1.451239    0.839817
+H           2.168691   -0.138263   -0.029905
+H           0.888150   -0.851742   -1.180501
+C           0.091548    1.386441   -0.138783
+H          -0.759426    2.019074    0.033449
+H           1.047576    1.895926   -0.210661
                    12
- energy=  -156.24531184184588     
-C          -1.259217   -0.707317    0.140432
-C           0.059212    0.031376    0.036135
-H          -1.489860   -1.204886   -0.787805
-H          -2.071037   -0.031507    0.365545
-H          -1.228086   -1.462608    0.914189
-C           1.255540   -0.719475    0.126125
-H           1.309602   -1.476044    0.896087
-H           2.178260   -0.146488    0.060118
-H           0.743390   -0.595553   -1.257019
-C           0.107625    1.349020   -0.218716
-H          -0.721051    1.994863   -0.008639
-H           1.070749    1.846771   -0.282900
+energy=   -156.245313
+C          -1.259214   -0.707319    0.140423
+C           0.059203    0.031383    0.036111
+H          -1.489859   -1.204890   -0.787805
+H          -2.071032   -0.031509    0.365544
+H          -1.228082   -1.462605    0.914191
+C           1.255533   -0.719481    0.126102
+H           1.309601   -1.476027    0.896116
+H           2.178258   -0.146490    0.060116
+H           0.743383   -0.595548   -1.257013
+C           0.107631    1.349021   -0.218699
+H          -0.721041    1.994851   -0.008637
+H           1.070745    1.846764   -0.282897
                    12
- energy=  -156.18633077641732     
-C          -1.246233   -0.731182    0.147575
-C           0.079726   -0.005577    0.040350
-H          -1.501425   -1.185132   -0.793444
-H          -2.044229   -0.055917    0.414220
-H          -1.211283   -1.514915    0.889110
-C           1.261440   -0.716604    0.219918
-H           1.297744   -1.500145    0.952613
-H           2.187878   -0.154708    0.148807
-H           0.597491   -0.339702   -1.332818
-C           0.123483    1.312931   -0.298918
-H          -0.683016    1.970832   -0.049850
-H           1.093553    1.798270   -0.354012
+energy=   -156.186331
+C          -1.246231   -0.731183    0.147570
+C           0.079718   -0.005576    0.040334
+H          -1.501422   -1.185133   -0.793445
+H          -2.044224   -0.055916    0.414220
+H          -1.211279   -1.514912    0.889112
+C           1.261437   -0.716605    0.219905
+H           1.297740   -1.500129    0.952628
+H           2.187872   -0.154707    0.148806
+H           0.597486   -0.339700   -1.332815
+C           0.123488    1.312931   -0.298908
+H          -0.683006    1.970820   -0.049844
+H           1.093549    1.798261   -0.354010
                    12
- energy=  -156.18607779747202     
-C          -1.233041   -0.754602    0.154763
-C           0.102359   -0.045806    0.052466
-H          -1.512610   -1.165339   -0.799095
-H          -2.017846   -0.080265    0.462322
-H          -1.194791   -1.566578    0.864134
-C           1.262620   -0.710739    0.312504
-H           1.285928   -1.523544    1.007639
-H           2.197258   -0.162814    0.236401
-H           0.453710   -0.083503   -1.410471
-C           0.140515    1.274704   -0.381853
-H          -0.644908    1.946636   -0.091059
-H           1.115933    1.750002   -0.424199
+energy=   -156.186076
+C          -1.233040   -0.754603    0.154759
+C           0.102355   -0.045812    0.052453
+H          -1.512608   -1.165338   -0.799097
+H          -2.017841   -0.080264    0.462323
+H          -1.194787   -1.566575    0.864133
+C           1.262620   -0.710737    0.312501
+H           1.285922   -1.523529    1.007644
+H           2.197251   -0.162811    0.236402
+H           0.453706   -0.083505   -1.410472
+C           0.140519    1.274704   -0.381847
+H          -0.644900    1.946629   -0.091046
+H           1.115931    1.749993   -0.424200
                    12
- energy=  -156.24497875170715     
-C          -1.219393   -0.778018    0.162123
-C           0.121653   -0.079593    0.069609
-H          -1.523551   -1.145272   -0.804823
-H          -1.991152   -0.105084    0.510851
-H          -1.178353   -1.618829    0.838799
-C           1.263364   -0.704179    0.401525
-H           1.274021   -1.546820    1.062550
-H           2.206368   -0.170957    0.324980
-H           0.311847    0.173434   -1.490136
-C           0.157657    1.230887   -0.463442
-H          -0.605867    1.921539   -0.133271
-H           1.138532    1.701043   -0.495213
+energy=   -156.244976
+C          -1.219389   -0.778018    0.162118
+C           0.121657   -0.079604    0.069594
+H          -1.523553   -1.145270   -0.804826
+H          -1.991147   -0.105084    0.510854
+H          -1.178350   -1.618828    0.838795
+C           1.263364   -0.704173    0.401530
+H           1.274016   -1.546808    1.062552
+H           2.206361   -0.170957    0.324986
+H           0.311841    0.173429   -1.490140
+C           0.157659    1.230888   -0.463440
+H          -0.605862    1.921541   -0.133251
+H           1.138531    1.701037   -0.495219
                    12
- energy=  -156.31231172235763     
-C          -1.205750   -0.801901    0.169419
-C           0.140499   -0.112563    0.082306
-H          -1.534672   -1.124926   -0.810368
-H          -1.963899   -0.130350    0.560031
-H          -1.161652   -1.671706    0.813036
-C           1.265129   -0.698495    0.490911
-H           1.261859   -1.570085    1.118393
-H           2.215533   -0.179188    0.414925
-H           0.168915    0.429928   -1.569060
-C           0.173807    1.189349   -0.543545
-H          -0.566132    1.896542   -0.175101
-H           1.161490    1.651547   -0.567394
+energy=   -156.312309
+C          -1.205745   -0.801901    0.169413
+C           0.140508   -0.112578    0.082292
+H          -1.534677   -1.124924   -0.810370
+H          -1.963894   -0.130351    0.560035
+H          -1.161650   -1.671706    0.813030
+C           1.265129   -0.698488    0.490922
+H           1.261854   -1.570077    1.118391
+H           2.215527   -0.179189    0.414933
+H           0.168908    0.429921   -1.569066
+C           0.173807    1.189349   -0.543547
+H          -0.566130    1.896552   -0.175078
+H           1.161489    1.651544   -0.567402
                    12
- energy=  -156.35846331345843     
-C          -1.191994   -0.826545    0.176387
-C           0.159526   -0.145465    0.088690
-H          -1.546289   -1.104147   -0.815650
-H          -1.935615   -0.156517    0.610479
-H          -1.144341   -1.725693    0.786416
-C           1.267220   -0.693387    0.580883
-H           1.249050   -1.593135    1.176037
-H           2.224930   -0.187605    0.507475
-H           0.023776    0.684984   -1.649433
-C           0.189349    1.152228   -0.619927
-H          -0.525581    1.872381   -0.215840
-H           1.185096    1.601051   -0.641966
+energy=   -156.358463
+C          -1.191991   -0.826545    0.176384
+C           0.159530   -0.145472    0.088683
+H          -1.546291   -1.104146   -0.815651
+H          -1.935613   -0.156517    0.610482
+H          -1.144339   -1.725693    0.786414
+C           1.267220   -0.693383    0.580888
+H           1.249047   -1.593130    1.176036
+H           2.224928   -0.187605    0.507479
+H           0.023772    0.684981   -1.649435
+C           0.189349    1.152228   -0.619928
+H          -0.525580    1.872386   -0.215829
+H           1.185096    1.601049   -0.641970
                    12
- energy=  -156.37324274682101     
+energy=   -156.373243
 C          -1.178322   -0.851261    0.183347
 C           0.178548   -0.178682    0.094844
 H          -1.557872   -1.083366   -0.820835
@@ -20643,14 +31138,14 @@ C           0.205069    1.115551   -0.696073
 H          -0.484929    1.848265   -0.256349
 H           1.208645    1.550506   -0.716648
 
- neb: imax,Gmax=                  222   5.9078964597258060E-002
 @neb  
 @neb NEB Method
-@neb algorithm      =         0
+@neb algorithm      =         3 (QN Fixed Point - Damped Verlet)
 @neb maxiter        =        10
 @neb nbeads         =        10
 @neb nhist          =        10
 @neb natoms         =        12
+@neb system type    =         0
 @neb stepsize       = 0.100E+00
 @neb trust          = 0.100E+00
 @neb kbeads         = 0.100E+00
@@ -20658,17 +31153,20 @@ H           1.208645    1.550506   -0.716648
 @neb Grms tolerance = 0.300E-03
 @neb Xmax tolerance = 0.180E-03
 @neb Xrms tolerance = 0.120E-03
+@neb First Replica  = frozen
+@neb Last Replica   = frozen
 @neb  
 
 @neb Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
 @neb ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb    1    -156.286507    -156.186331    -156.373243    -156.186078  0.59079  0.00779  0.00082  0.01150   1960.3
-                                                       ok           
+@neb    1    -156.286506    -156.186331    -156.373243    -156.186076  0.05908  0.01478  0.00156  0.00115     23.7
+                                                                    
 
- neb: iteration #                    2                    2
+ it,converged=                    1 F
+ neb: iteration #                    2
  neb: using fixed point
- neb: |<s|s>|,<g|s>=   7.6521599880555763E-002  0.20585173269674883     
- neb: running internal beads
+ neb: |<s|s>|,<g|s>=   7.6484031874914982E-002  0.20571566699618016     
+ neb: taking fixed point step, running internal beads
  neb: running bead                     2
 
                                  NWChem DFT Module
@@ -20678,6 +31176,16 @@ H           1.208645    1.550506   -0.716648
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -20694,9 +31202,9 @@ H           1.208645    1.550506   -0.716648
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -20725,7 +31233,7 @@ H           1.208645    1.550506   -0.716648
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -20737,316 +31245,574 @@ H           1.208645    1.550506   -0.716648
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    130.8
-   Time prior to 1st pass:    130.8
+   Time after variat. SCF:     24.0
+   Time prior to 1st pass:     24.0
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215987
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.931D+05 #integrals = 8.781D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     2  moved=     2  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1151823
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3593431853 -2.77D+02  2.58D-04  1.72D-04   131.8
- d= 0,ls=0.0,diis     2   -156.3593725621 -2.94D-05  5.97D-05  3.98D-06   132.2
- d= 0,ls=0.0,diis     3   -156.3593722787  2.83D-07  3.96D-05  6.79D-06   132.5
- d= 0,ls=0.0,diis     4   -156.3593731291 -8.50D-07  1.05D-05  2.94D-07   132.9
- d= 0,ls=0.0,diis     5   -156.3593731673 -3.83D-08  2.64D-06  2.76D-08   133.5
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3593731709 -3.50D-09  4.69D-07  3.58D-10   133.8
- d= 0,ls=0.0,diis     7   -156.3593731709 -5.64D-11  1.96D-07  3.27D-11   134.2
+ d= 0,ls=0.0,diis     1   -156.3593423916 -2.77D+02  2.58D-04  1.72D-04    24.1
+ d= 0,ls=0.0,diis     2   -156.3593716793 -2.93D-05  6.17D-05  4.20D-06    24.1
+ d= 0,ls=0.0,diis     3   -156.3593713113  3.68D-07  4.14D-05  7.64D-06    24.2
+ d= 0,ls=0.0,diis     4   -156.3593722754 -9.64D-07  1.02D-05  2.75D-07    24.2
+ d= 0,ls=0.0,diis     5   -156.3593723115 -3.61D-08  2.59D-06  2.61D-08    24.2
 
 
-         Total DFT energy =     -156.359373170910
-      One electron energy =     -446.632599496462
-           Coulomb energy =      194.594727453970
-    Exchange-Corr. energy =      -24.610005660722
- Nuclear repulsion energy =      120.288504532303
+         Total DFT energy =     -156.359372311470
+      One electron energy =     -446.632887821130
+           Coulomb energy =      194.595103932862
+    Exchange-Corr. energy =      -24.610034963628
+ Nuclear repulsion energy =      120.288446540426
 
- Numeric. integr. density =       32.000016174984
+ Numeric. integr. density =       32.000016170085
 
-     Total iterative time =      3.4s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
+ Vector    1  Occ=2.000000D+00  E=-1.012592D+01
+              MO Center=  2.1D-02,  9.9D-02,  1.9D-02, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985222   2 C  s                11      0.110335   2 C  s         
+    15     -0.096675   2 C  s                45      0.033606  10 C  s         
+    25     -0.029402   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011452D+01
+              MO Center=  1.2D+00, -7.3D-01, -5.4D-02, r^2= 9.0D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.981388   6 C  s                26      0.112388   6 C  s         
+     1     -0.095582   1 C  s                30     -0.095693   6 C  s         
+    10      0.026698   2 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011170D+01
+              MO Center= -1.3D+00, -6.6D-01,  1.2D-01, r^2= 9.0D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.981356   1 C  s                 2      0.111884   1 C  s         
+     6     -0.093996   1 C  s                25      0.094115   6 C  s         
+    10      0.027082   2 C  s         
+
  Vector    4  Occ=2.000000D+00  E=-1.009561D+01
               MO Center=  7.5D-02,  1.4D+00, -5.9D-02, r^2= 3.0D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985257  10 C  s         
+    40      0.985257  10 C  s                41      0.106619  10 C  s         
+    45     -0.081604  10 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.107702D-01
+ Vector    5  Occ=2.000000D+00  E=-8.107687D-01
               MO Center=  8.2D-02, -5.6D-03, -1.3D-02, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.333962   2 C  s                30      0.258364   6 C  s         
-     6      0.220018   1 C  s                45      0.186976  10 C  s         
-    11      0.171100   2 C  s                10     -0.163275   2 C  s         
+    15      0.333958   2 C  s                30      0.258364   6 C  s         
+     6      0.220023   1 C  s                45      0.186977  10 C  s         
+    11      0.171099   2 C  s                10     -0.163274   2 C  s         
+    41      0.108166  10 C  s                25     -0.107549   6 C  s         
+    26      0.105931   6 C  s                40     -0.097762  10 C  s         
 
  Vector    6  Occ=2.000000D+00  E=-6.936930D-01
               MO Center= -3.0D-01, -5.9D-01,  3.9D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.510665   1 C  s                30     -0.413634   6 C  s         
-     1     -0.166312   1 C  s                 2      0.156867   1 C  s         
-    12     -0.150608   2 C  px        
+     6      0.510668   1 C  s                30     -0.413630   6 C  s         
+     1     -0.166313   1 C  s                 2      0.156868   1 C  s         
+    12     -0.150606   2 C  px               25      0.134325   6 C  s         
+    26     -0.126143   6 C  s                21      0.101375   4 H  s         
+    19      0.095237   3 H  s                23      0.093839   5 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.771095D-01
+ Vector    7  Occ=2.000000D+00  E=-6.771094D-01
               MO Center=  1.6D-01,  4.3D-01, -1.6D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.418486  10 C  s                30     -0.328150   6 C  s         
-     6     -0.222124   1 C  s                13      0.202264   2 C  py        
-    41      0.176536  10 C  s                40     -0.168017  10 C  s         
+    45      0.418487  10 C  s                30     -0.328151   6 C  s         
+     6     -0.222113   1 C  s                13      0.202261   2 C  py        
+    41      0.176537  10 C  s                40     -0.168018  10 C  s         
+    25      0.106893   6 C  s                26     -0.102728   6 C  s         
+    49      0.100052  11 H  s                15      0.096880   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.184824D-01
+ Vector    8  Occ=2.000000D+00  E=-5.184821D-01
               MO Center=  1.0D-01,  3.7D-01,  2.3D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468102   2 C  s                45     -0.268525  10 C  s         
-    30     -0.219060   6 C  s                43     -0.205602  10 C  py        
-     6     -0.182434   1 C  s                27     -0.156700   6 C  px        
-     3      0.151374   1 C  px        
+    15      0.468103   2 C  s                45     -0.268514  10 C  s         
+    30     -0.219062   6 C  s                43     -0.205601  10 C  py        
+     6     -0.182438   1 C  s                27     -0.156698   6 C  px        
+     3      0.151377   1 C  px               11      0.135094   2 C  s         
+    10     -0.132250   2 C  s                51     -0.125194  12 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.532028D-01
+ Vector    9  Occ=2.000000D+00  E=-4.532024D-01
               MO Center=  2.4D-01, -8.4D-02,  4.4D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.208500  10 C  px               29     -0.181196   6 C  pz        
-    34     -0.167015   7 H  s                12      0.165949   2 C  px        
+    42      0.208504  10 C  px               29     -0.181195   6 C  pz        
+    34     -0.167007   7 H  s                12      0.165941   2 C  px        
+     4     -0.147171   1 C  py               28      0.139448   6 C  py        
+    33     -0.133788   6 C  pz               35     -0.130319   7 H  s         
+    46      0.129601  10 C  px               16      0.124764   2 C  px        
 
- Vector   10  Occ=2.000000D+00  E=-4.467642D-01
+ Vector   10  Occ=2.000000D+00  E=-4.467643D-01
               MO Center=  7.4D-02,  2.3D-01,  5.0D-03, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.234527   2 C  py               43     -0.235154  10 C  py        
-    27      0.195660   6 C  px                3     -0.181853   1 C  px        
-    17      0.164897   2 C  py        
+    13      0.234521   2 C  py               43     -0.235156  10 C  py        
+    27      0.195639   6 C  px                3     -0.181862   1 C  px        
+    17      0.164893   2 C  py               45     -0.149714  10 C  s         
+    36      0.148628   8 H  s                21      0.136152   4 H  s         
+    31      0.133830   6 C  px               47     -0.130106  10 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.384274D-01
+ Vector   11  Occ=2.000000D+00  E=-4.384287D-01
               MO Center=  2.6D-02, -2.6D-01, -2.6D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.217020   6 C  pz                5      0.182100   1 C  pz        
-    42      0.177960  10 C  px               33      0.159814   6 C  pz        
-    38     -0.156029   9 H  s         
+    29      0.217025   6 C  pz                5      0.182091   1 C  pz        
+    42      0.177956  10 C  px               33      0.159818   6 C  pz        
+    38     -0.156027   9 H  s                23      0.147868   5 H  s         
+    39     -0.142032   9 H  s                 9      0.131403   1 C  pz        
+    24      0.128491   5 H  s                12      0.123048   2 C  px        
 
- Vector   12  Occ=2.000000D+00  E=-3.930484D-01
+ Vector   12  Occ=2.000000D+00  E=-3.930486D-01
               MO Center= -4.8D-01, -8.5D-01, -2.4D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.311308   1 C  pz                9      0.246311   1 C  pz        
-    29     -0.216797   6 C  pz               19     -0.204078   3 H  s         
-    20     -0.186180   3 H  s                33     -0.181381   6 C  pz        
+     5      0.311315   1 C  pz                9      0.246317   1 C  pz        
+    29     -0.216792   6 C  pz               19     -0.204079   3 H  s         
+    20     -0.186181   3 H  s                33     -0.181378   6 C  pz        
+    23      0.144228   5 H  s                34     -0.139043   7 H  s         
+    24      0.127998   5 H  s                38      0.122825   9 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.694900D-01
+ Vector   13  Occ=2.000000D+00  E=-3.694911D-01
               MO Center= -6.0D-01, -1.2D-01,  1.3D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.269358   1 C  py                8      0.215072   1 C  py        
-    21      0.209106   4 H  s                22      0.197674   4 H  s         
-    42      0.171250  10 C  px               27     -0.165820   6 C  px        
+     4      0.269359   1 C  py                8      0.215072   1 C  py        
+    21      0.209101   4 H  s                22      0.197667   4 H  s         
+    42      0.171257  10 C  px               27     -0.165815   6 C  px        
+     3     -0.145255   1 C  px               23     -0.136374   5 H  s         
+    24     -0.132468   5 H  s                51      0.125951  12 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.520206D-01
+ Vector   14  Occ=2.000000D+00  E=-3.520203D-01
               MO Center=  5.4D-01, -3.2D-01, -1.8D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28     -0.241397   6 C  py               13      0.232773   2 C  py        
-    43     -0.201672  10 C  py               32     -0.199208   6 C  py        
-    37     -0.189263   8 H  s                36     -0.180612   8 H  s         
-     3     -0.169725   1 C  px        
+    28     -0.241387   6 C  py               13      0.232773   2 C  py        
+    43     -0.201673  10 C  py               32     -0.199201   6 C  py        
+    37     -0.189264   8 H  s                36     -0.180613   8 H  s         
+     3     -0.169737   1 C  px               17      0.145159   2 C  py        
+     4     -0.140507   1 C  py               39      0.130857   9 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.334447D-01
+ Vector   15  Occ=2.000000D+00  E=-3.334439D-01
               MO Center=  1.6D-01,  2.9D-01, -3.2D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.272605   2 C  px               28      0.207767   6 C  py        
-    42     -0.196673  10 C  px               16      0.194784   2 C  px        
-     3     -0.187855   1 C  px               27     -0.182686   6 C  px        
-    50      0.179911  11 H  s                46     -0.165638  10 C  px        
-    49      0.163297  11 H  s                32      0.159665   6 C  py        
+    12      0.272605   2 C  px               28      0.207783   6 C  py        
+    42     -0.196660  10 C  px               16      0.194784   2 C  px        
+     3     -0.187850   1 C  px               27     -0.182689   6 C  px        
+    50      0.179906  11 H  s                46     -0.165627  10 C  px        
+    49      0.163293  11 H  s                32      0.159681   6 C  py        
 
- Vector   16  Occ=2.000000D+00  E=-2.369214D-01
+ Vector   16  Occ=2.000000D+00  E=-2.369199D-01
               MO Center=  6.0D-02,  6.2D-01, -7.3D-02, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.377743  10 C  pz               44      0.348013  10 C  pz        
-    18      0.315151   2 C  pz               14      0.304643   2 C  pz        
-    39      0.150580   9 H  s         
+    48      0.377744  10 C  pz               44      0.348013  10 C  pz        
+    18      0.315154   2 C  pz               14      0.304644   2 C  pz        
+    39      0.150577   9 H  s                20      0.125893   3 H  s         
+    24     -0.113512   5 H  s                29     -0.098015   6 C  pz        
+    35     -0.097185   7 H  s                38      0.097342   9 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 4.030891D-02
+ Vector   17  Occ=0.000000D+00  E= 4.030941D-02
               MO Center=  2.2D-03,  5.4D-01, -5.9D-02, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.643138   2 C  pz               48     -0.639704  10 C  pz        
-    14      0.381252   2 C  pz               44     -0.334543  10 C  pz        
-    20      0.323550   3 H  s                39      0.258808   9 H  s         
-    35     -0.238852   7 H  s                24     -0.226590   5 H  s         
+    18      0.643139   2 C  pz               48     -0.639706  10 C  pz        
+    14      0.381251   2 C  pz               44     -0.334544  10 C  pz        
+    20      0.323541   3 H  s                39      0.258780   9 H  s         
+    35     -0.238866   7 H  s                24     -0.226612   5 H  s         
+     9      0.122879   1 C  pz               45      0.088944  10 C  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.143523D-01
+ Vector   18  Occ=0.000000D+00  E= 1.143519D-01
               MO Center=  2.4D-01, -6.7D-01, -1.7D-01, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.303694   6 C  s                 6      1.104332   1 C  s         
-    39     -0.892855   9 H  s                35     -0.664339   7 H  s         
-    20     -0.640926   3 H  s                24     -0.617831   5 H  s         
-    45      0.550949  10 C  s                37     -0.520472   8 H  s         
-    22     -0.493479   4 H  s                52     -0.427127  12 H  s         
+    30      1.303707   6 C  s                 6      1.104308   1 C  s         
+    39     -0.892925   9 H  s                35     -0.664344   7 H  s         
+    20     -0.640958   3 H  s                24     -0.617823   5 H  s         
+    45      0.550909  10 C  s                37     -0.520418   8 H  s         
+    22     -0.493428   4 H  s                52     -0.427067  12 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.482058D-01
+ Vector   19  Occ=0.000000D+00  E= 1.482063D-01
               MO Center=  3.4D-01, -4.4D-02, -9.5D-02, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.931189   8 H  s                22      0.918023   4 H  s         
-    39     -0.748866   9 H  s                32     -0.687291   6 C  py        
-    52      0.577678  12 H  s                 8     -0.525105   1 C  py        
-    47     -0.507896  10 C  py               31     -0.478288   6 C  px        
-    35     -0.467659   7 H  s                45     -0.461967  10 C  s         
+    37      0.931197   8 H  s                22      0.918115   4 H  s         
+    39     -0.748819   9 H  s                32     -0.687261   6 C  py        
+    52      0.577676  12 H  s                 8     -0.525071   1 C  py        
+    47     -0.507922  10 C  py               31     -0.478293   6 C  px        
+    35     -0.467600   7 H  s                45     -0.462018  10 C  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.696456D-01
+ Vector   20  Occ=0.000000D+00  E= 1.696491D-01
               MO Center= -2.6D-01,  6.9D-01,  1.2D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.019892  11 H  s                52     -0.895364  12 H  s         
-    46      0.833259  10 C  px               22      0.742504   4 H  s         
-     7      0.690518   1 C  px               24     -0.540638   5 H  s         
-    37     -0.490702   8 H  s                31      0.464697   6 C  px        
-     6      0.381975   1 C  s                35      0.346475   7 H  s         
+    50      1.019862  11 H  s                52     -0.895363  12 H  s         
+    46      0.833238  10 C  px               22      0.742480   4 H  s         
+     7      0.690516   1 C  px               24     -0.540745   5 H  s         
+    37     -0.490722   8 H  s                31      0.464718   6 C  px        
+     6      0.382108   1 C  s                35      0.346510   7 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.807567D-01
+ Vector   21  Occ=0.000000D+00  E= 1.807552D-01
               MO Center= -2.4D-01, -9.5D-01,  3.2D-02, r^2= 5.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.681862   1 C  s                24     -1.219409   5 H  s         
-    30     -1.206503   6 C  s                39      0.861441   9 H  s         
-    20     -0.774835   3 H  s                37      0.774983   8 H  s         
-     8     -0.482301   1 C  py               33      0.461618   6 C  pz        
-    22     -0.413230   4 H  s                31     -0.243496   6 C  px        
+     6      1.681830   1 C  s                24     -1.219366   5 H  s         
+    30     -1.206469   6 C  s                39      0.861396   9 H  s         
+    20     -0.774854   3 H  s                37      0.775031   8 H  s         
+     8     -0.482303   1 C  py               33      0.461601   6 C  pz        
+    22     -0.413259   4 H  s                31     -0.243542   6 C  px        
 
- Vector   22  Occ=0.000000D+00  E= 1.891289D-01
+ Vector   22  Occ=0.000000D+00  E= 1.891281D-01
               MO Center=  2.1D-01, -7.9D-01,  7.0D-02, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.302427   7 H  s                33     -1.026315   6 C  pz        
-     6      0.838101   1 C  s                20     -0.804732   3 H  s         
-    39     -0.693727   9 H  s                 9     -0.609470   1 C  pz        
-    45     -0.603349  10 C  s                22     -0.587267   4 H  s         
-    18      0.452037   2 C  pz               30     -0.431216   6 C  s         
+    35      1.302470   7 H  s                33     -1.026343   6 C  pz        
+     6      0.837984   1 C  s                20     -0.804795   3 H  s         
+    39     -0.693726   9 H  s                 9     -0.609572   1 C  pz        
+    45     -0.603129  10 C  s                22     -0.587134   4 H  s         
+    18      0.452063   2 C  pz               30     -0.431290   6 C  s         
 
- Vector   23  Occ=0.000000D+00  E= 1.985300D-01
+ Vector   23  Occ=0.000000D+00  E= 1.985352D-01
               MO Center=  4.4D-01,  1.0D+00,  1.1D-01, r^2= 5.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.774122  10 C  s                30     -1.127144   6 C  s         
-    52     -1.094623  12 H  s                50     -1.028029  11 H  s         
-    37      0.788622   8 H  s                35      0.593150   7 H  s         
-     6     -0.574651   1 C  s                17     -0.470689   2 C  py        
-    22      0.439991   4 H  s                47      0.378686  10 C  py        
+    45      1.774231  10 C  s                30     -1.127115   6 C  s         
+    52     -1.094683  12 H  s                50     -1.028112  11 H  s         
+    37      0.788604   8 H  s                35      0.592981   7 H  s         
+     6     -0.574760   1 C  s                17     -0.470725   2 C  py        
+    22      0.440084   4 H  s                47      0.378719  10 C  py        
 
- Vector   24  Occ=0.000000D+00  E= 2.087822D-01
+ Vector   24  Occ=0.000000D+00  E= 2.087813D-01
               MO Center= -7.2D-01, -1.1D+00, -1.4D-01, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.381299   3 H  s                 9      1.179149   1 C  pz        
-    24     -0.958466   5 H  s                35      0.683986   7 H  s         
-    39     -0.662949   9 H  s                33     -0.608606   6 C  pz        
-    15      0.434865   2 C  s                22     -0.429043   4 H  s         
-    30     -0.390861   6 C  s                 5      0.305726   1 C  pz        
+    20      1.381216   3 H  s                 9      1.179101   1 C  pz        
+    24     -0.958458   5 H  s                35      0.684053   7 H  s         
+    39     -0.663018   9 H  s                33     -0.608679   6 C  pz        
+    15      0.434851   2 C  s                22     -0.429054   4 H  s         
+    30     -0.390877   6 C  s                 5      0.305717   1 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.363607D-01
+ Vector   25  Occ=0.000000D+00  E= 2.363632D-01
               MO Center= -1.1D-01,  2.4D-01,  1.7D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.094791   4 H  s                37     -0.965558   8 H  s         
-     8     -0.885659   1 C  py               50     -0.839392  11 H  s         
-    32      0.809583   6 C  py               52      0.709099  12 H  s         
-    35      0.704221   7 H  s                46     -0.639990  10 C  px        
-    24     -0.626720   5 H  s                30      0.544711   6 C  s         
+    22      1.094796   4 H  s                37     -0.965579   8 H  s         
+     8     -0.885658   1 C  py               50     -0.839424  11 H  s         
+    32      0.809581   6 C  py               52      0.709152  12 H  s         
+    35      0.704140   7 H  s                46     -0.640016  10 C  px        
+    24     -0.626678   5 H  s                30      0.544816   6 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.586775D-01
+ Vector   26  Occ=0.000000D+00  E= 2.586769D-01
               MO Center= -1.2D-01, -3.6D-01,  3.1D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.927278   2 C  s                30     -1.112151   6 C  s         
-     6     -1.061543   1 C  s                31      1.064021   6 C  px        
-     7     -1.049944   1 C  px               45     -0.764442  10 C  s         
-    17     -0.671226   2 C  py                8     -0.501179   1 C  py        
-    47      0.380338  10 C  py               50      0.337482  11 H  s         
+    15      2.927252   2 C  s                30     -1.112133   6 C  s         
+     6     -1.061508   1 C  s                31      1.064014   6 C  px        
+     7     -1.049932   1 C  px               45     -0.764513  10 C  s         
+    17     -0.671202   2 C  py                8     -0.501171   1 C  py        
+    47      0.380324  10 C  py               50      0.337518  11 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.476311D-01
+ Vector   27  Occ=0.000000D+00  E= 3.476313D-01
               MO Center=  1.8D-01,  1.4D-01, -1.3D-02, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.438879   2 C  px               46     -1.478819  10 C  px        
-    30     -1.434112   6 C  s                 6      1.144136   1 C  s         
-    52      1.111998  12 H  s                50     -1.099657  11 H  s         
-    31      1.045645   6 C  px               32     -1.016916   6 C  py        
-     7      0.972612   1 C  px                8      0.867608   1 C  py        
+    16      2.438839   2 C  px               46     -1.478852  10 C  px        
+    30     -1.434046   6 C  s                 6      1.144131   1 C  s         
+    52      1.112053  12 H  s                50     -1.099709  11 H  s         
+    31      1.045616   6 C  px               32     -1.016876   6 C  py        
+     7      0.972620   1 C  px                8      0.867598   1 C  py        
 
- Vector   28  Occ=0.000000D+00  E= 4.398330D-01
+ Vector   28  Occ=0.000000D+00  E= 4.398326D-01
               MO Center=  8.2D-02,  1.1D+00, -5.0D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.132493   2 C  py               45     -2.892324  10 C  s         
-    47      2.896218  10 C  py               15      2.296331   2 C  s         
-    31     -0.979279   6 C  px                7      0.821858   1 C  px        
-    37      0.688818   8 H  s                22      0.637770   4 H  s         
-     8     -0.493912   1 C  py               30      0.492306   6 C  s         
+    17      3.132453   2 C  py               45     -2.892240  10 C  s         
+    47      2.896184  10 C  py               15      2.296271   2 C  s         
+    31     -0.979272   6 C  px                7      0.821862   1 C  px        
+    37      0.688819   8 H  s                22      0.637776   4 H  s         
+     8     -0.493907   1 C  py               30      0.492284   6 C  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.468761D-01
+ Vector   29  Occ=0.000000D+00  E= 6.468744D-01
               MO Center= -3.8D-02, -6.4D-01,  3.5D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.654854   6 C  px                7     -0.535313   1 C  px        
-     8      0.483754   1 C  py               27     -0.478626   6 C  px        
-     3      0.446753   1 C  px               15      0.367676   2 C  s         
-    21     -0.366957   4 H  s                36     -0.348539   8 H  s         
-     4     -0.302374   1 C  py               43      0.301273  10 C  py        
+    31      0.654867   6 C  px                7     -0.535321   1 C  px        
+     8      0.483757   1 C  py               27     -0.478624   6 C  px        
+     3      0.446758   1 C  px               15      0.367665   2 C  s         
+    21     -0.366953   4 H  s                36     -0.348544   8 H  s         
+     4     -0.302367   1 C  py               43      0.301270  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.888262D-01
+              MO Center= -3.5D-01, -1.0D-01, -4.2D-03, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.679149  10 C  px                8      0.672011   1 C  py        
+     7      0.652024   1 C  px               32     -0.644613   6 C  py        
+     4     -0.454066   1 C  py                3     -0.443052   1 C  px        
+    28      0.426234   6 C  py               16      0.397481   2 C  px        
+    17      0.373521   2 C  py               42      0.366950  10 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.108095D-01
+              MO Center= -4.9D-02,  3.4D-01, -5.0D-03, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.678507   1 C  pz               44     -0.632246  10 C  pz        
+    48      0.602675  10 C  pz               14     -0.496433   2 C  pz        
+    31      0.489221   6 C  px               33      0.436418   6 C  pz        
+    17     -0.429642   2 C  py                5     -0.372600   1 C  pz        
+    19      0.274842   3 H  s                32     -0.239118   6 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.193559D-01
+              MO Center=  1.7D-01, -1.9D-01,  5.8D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.955434   2 C  py                7      0.840188   1 C  px        
+    31     -0.780274   6 C  px               15     -0.591803   2 C  s         
+    28     -0.483382   6 C  py               43      0.473353  10 C  py        
+    45     -0.470867  10 C  s                27      0.466876   6 C  px        
+     3     -0.462889   1 C  px               32      0.456464   6 C  py        
+
+ Vector   33  Occ=0.000000D+00  E= 7.706588D-01
+              MO Center=  1.8D-01, -3.4D-01,  8.4D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.132793   6 C  pz                9     -0.856742   1 C  pz        
+    29     -0.657145   6 C  pz                5      0.491200   1 C  pz        
+    17     -0.402909   2 C  py               48      0.372953  10 C  pz        
+    19     -0.318645   3 H  s                44     -0.316465  10 C  pz        
+    23      0.314820   5 H  s                38      0.296602   9 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.243774D-01
+              MO Center=  1.6D-01,  4.0D-01,  4.9D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.025399   2 C  py               45     -0.800197  10 C  s         
+    48      0.722766  10 C  pz               44     -0.699337  10 C  pz        
+     8     -0.585488   1 C  py               33     -0.559579   6 C  pz        
+    31     -0.462995   6 C  px               30      0.434696   6 C  s         
+    32     -0.402228   6 C  py               14      0.337949   2 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.380889D-01
+              MO Center=  5.0D-01,  6.0D-02,  6.5D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.871840   2 C  px               17      0.733683   2 C  py        
+    45     -0.684327  10 C  s                12     -0.624430   2 C  px        
+     7      0.614297   1 C  px               32     -0.559790   6 C  py        
+     6      0.468636   1 C  s                36     -0.435748   8 H  s         
+    18      0.392908   2 C  pz               43      0.389848  10 C  py        
+
+ Vector   36  Occ=0.000000D+00  E= 8.571369D-01
+              MO Center=  1.3D-01,  1.0D+00,  5.4D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.679855  10 C  py               51     -0.645943  12 H  s         
+    16      0.631787   2 C  px                7      0.525074   1 C  px        
+    13     -0.455729   2 C  py               49     -0.445903  11 H  s         
+    43     -0.442272  10 C  py               12     -0.392427   2 C  px        
+    17      0.352191   2 C  py                8      0.336550   1 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.716161D-01
+              MO Center= -4.8D-01,  1.9D-01,  7.8D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.357199   2 C  py               18      0.865526   2 C  pz        
+    31     -0.817473   6 C  px                8     -0.703328   1 C  py        
+     9     -0.679264   1 C  pz               16     -0.651659   2 C  px        
+    30      0.644432   6 C  s                45     -0.617575  10 C  s         
+    14     -0.526315   2 C  pz               49     -0.452235  11 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.281896D-01
+              MO Center= -9.0D-02, -3.0D-01, -9.3D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.356156   6 C  pz                9      1.233602   1 C  pz        
+    18     -1.146618   2 C  pz               17      0.938016   2 C  py        
+     8     -0.719070   1 C  py               45     -0.671128  10 C  s         
+    24     -0.662052   5 H  s                35     -0.604101   7 H  s         
+    29     -0.588179   6 C  pz               39      0.574450   9 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.861115D-01
+              MO Center= -3.7D-03, -8.2D-01, -9.8D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.274837   2 C  py               45     -0.899377  10 C  s         
+     8     -0.705323   1 C  py               35     -0.707731   7 H  s         
+    38      0.580783   9 H  s                32     -0.529747   6 C  py        
+     7      0.515080   1 C  px               24     -0.483577   5 H  s         
+    37      0.476339   8 H  s                20     -0.470945   3 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.918115D-01
+              MO Center=  2.7D-01, -2.9D-02, -5.0D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.396877   2 C  px               32     -1.253507   6 C  py        
+     8      1.138110   1 C  py               37      0.909740   8 H  s         
+    46     -0.832316  10 C  px               52      0.760765  12 H  s         
+     6      0.722884   1 C  s                30     -0.723254   6 C  s         
+    22     -0.671733   4 H  s                31     -0.620316   6 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.038256D+00
+              MO Center=  9.1D-02, -8.2D-01, -8.9D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.766277   9 H  s                20      0.667838   3 H  s         
+    18      0.635022   2 C  pz               35     -0.609051   7 H  s         
+    38     -0.568374   9 H  s                34      0.537758   7 H  s         
+    19     -0.482445   3 H  s                23      0.482048   5 H  s         
+     8      0.429242   1 C  py               46      0.417512  10 C  px        
+
+ Vector   42  Occ=0.000000D+00  E= 1.058157D+00
+              MO Center=  1.2D-01,  9.6D-01,  1.2D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.799028  10 C  px               52     -1.311014  12 H  s         
+    50      1.269181  11 H  s                42     -0.890967  10 C  px        
+     8      0.627061   1 C  py               32     -0.624582   6 C  py        
+    37      0.614849   8 H  s                24      0.590895   5 H  s         
+    35     -0.514715   7 H  s                16     -0.451031   2 C  px        
+
+ Vector   43  Occ=0.000000D+00  E= 1.080106D+00
+              MO Center= -2.9D-01, -9.6D-01, -3.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.083469   3 H  s                39     -0.958693   9 H  s         
+    24     -0.792436   5 H  s                19     -0.735620   3 H  s         
+    33     -0.624634   6 C  pz                9      0.606026   1 C  pz        
+    38      0.591734   9 H  s                35      0.499349   7 H  s         
+     5     -0.490422   1 C  pz               17     -0.484169   2 C  py        
+
+ Vector   44  Occ=0.000000D+00  E= 1.085600D+00
+              MO Center= -4.9D-01, -5.0D-01,  3.0D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      0.785087   4 H  s                46     -0.740358  10 C  px        
+    24      0.644926   5 H  s                22     -0.613305   4 H  s         
+    23     -0.584836   5 H  s                34      0.539894   7 H  s         
+    36     -0.474863   8 H  s                16     -0.456561   2 C  px        
+    35     -0.452424   7 H  s                32      0.432808   6 C  py        
+
+ Vector   45  Occ=0.000000D+00  E= 1.121142D+00
+              MO Center= -4.2D-01,  3.8D-02,  6.5D-02, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.104254   4 H  s                21     -0.764335   4 H  s         
+    47      0.658552  10 C  py               50     -0.656702  11 H  s         
+    36     -0.628415   8 H  s                 7      0.615816   1 C  px        
+    37      0.521904   8 H  s                45      0.515057  10 C  s         
+     3     -0.499144   1 C  px                6     -0.497003   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.138827D+00
+              MO Center=  7.2D-01, -2.0D-01,  5.1D-02, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.410381   2 C  py               31     -1.298848   6 C  px        
+    37      1.062032   8 H  s                47      1.035638  10 C  py        
+    35      0.672291   7 H  s                52     -0.598747  12 H  s         
+    45     -0.567254  10 C  s                 6      0.521664   1 C  s         
+    34     -0.519004   7 H  s                36     -0.505919   8 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.176249D+00
+              MO Center= -8.3D-02, -1.2D-01, -3.9D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.012556   2 C  py               45     -1.572990  10 C  s         
+    47      1.404764  10 C  py               30      1.043260   6 C  s         
+     7      1.007386   1 C  px               13     -0.732520   2 C  py        
+    50     -0.590552  11 H  s                15      0.576590   2 C  s         
+    52     -0.542998  12 H  s                23     -0.490353   5 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.431632D+00
+              MO Center=  1.1D-02,  5.3D-01, -2.2D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      2.389263  10 C  s                41     -1.277788  10 C  s         
+    17     -1.020209   2 C  py               11     -0.931762   2 C  s         
+    15      0.902720   2 C  s                50     -0.655799  11 H  s         
+    52     -0.609426  12 H  s                 2     -0.553772   1 C  s         
+     6      0.545611   1 C  s                26     -0.493312   6 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.509536D+00
+              MO Center= -5.7D-03,  7.2D-01, -6.0D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      4.165640   2 C  px               46     -2.808808  10 C  px        
+    30     -1.724889   6 C  s                 6      1.413096   1 C  s         
+    12     -0.821550   2 C  px               32     -0.810215   6 C  py        
+     8      0.795900   1 C  py               50     -0.757440  11 H  s         
+    52      0.690569  12 H  s                51      0.674471  12 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.758342D+00
+              MO Center=  4.4D-02,  3.4D-01, -3.8D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      3.501128  10 C  s                 6     -2.180508   1 C  s         
+    30     -1.845482   6 C  s                17     -1.820271   2 C  py        
+    15     -1.496744   2 C  s                41     -1.268477  10 C  s         
+    47     -1.149935  10 C  py                2      1.023349   1 C  s         
+    26      0.980258   6 C  s                11      0.654505   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.890447D+00
+              MO Center=  1.9D-01,  3.0D-02,  5.5D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.188509   2 C  s                30     -2.941949   6 C  s         
+    45     -2.558685  10 C  s                 6     -2.065885   1 C  s         
+    11     -1.656944   2 C  s                26      1.040324   6 C  s         
+    47      0.810278  10 C  py               32     -0.783080   6 C  py        
+     2      0.733526   1 C  s                37      0.534307   8 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.053544D+00
+              MO Center= -1.4D-01, -6.9D-01,  2.4D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.425538   1 C  s                30     -3.872326   6 C  s         
+    16      3.018807   2 C  px                2     -1.561879   1 C  s         
+    26      1.435131   6 C  s                46     -0.973523  10 C  px        
+     7      0.830805   1 C  px               31      0.720873   6 C  px        
+    32     -0.699048   6 C  py               20     -0.502731   3 H  s         
 
 
  center of mass
  --------------
- x =   0.01985209 y =   0.01313026 z =   0.01079636
+ x =   0.01985451 y =   0.01313548 z =   0.01079128
 
  moments of inertia (a.u.)
  ------------------
-         195.012143520962          -3.968825409581          14.389752525381
-          -3.968825409581         214.073948953590           6.523373276086
-          14.389752525381           6.523373276086         382.144754383847
+         195.013205478560          -3.968724204420          14.389790339642
+          -3.968724204420         214.073827554638           6.522619015628
+          14.389790339642           6.522619015628         382.145565824126
 
      Multipole analysis of the density
      ---------------------------------
@@ -21055,19 +31821,80 @@ File balance: exchanges=     2  moved=     2  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.021241     -0.240784     -0.240784      0.460327
-     1   0 1 0     -0.195998      0.308645      0.308645     -0.813288
-     1   0 0 1      0.014142     -0.122172     -0.122172      0.258487
+     1   1 0 0     -0.021235     -0.240812     -0.240812      0.460388
+     1   0 1 0     -0.195970      0.308592      0.308592     -0.813155
+     1   0 0 1      0.014163     -0.122097     -0.122097      0.258357
 
-     2   2 0 0    -18.907226    -75.073810    -75.073810    131.240394
-     2   1 1 0      0.208216     -1.360754     -1.360754      2.929724
-     2   1 0 1     -0.044820      4.636302      4.636302     -9.317424
-     2   0 2 0    -19.586214    -68.145073    -68.145073    116.703932
-     2   0 1 1     -0.145893      1.848575      1.848575     -3.843042
-     2   0 0 2    -20.621247    -16.757974    -16.757974     12.894700
+     2   2 0 0    -18.907209    -75.073686    -75.073686    131.240162
+     2   1 1 0      0.208236     -1.360738     -1.360738      2.929713
+     2   1 0 1     -0.044773      4.636299      4.636299     -9.317371
+     2   0 2 0    -19.586253    -68.145275    -68.145275    116.704296
+     2   0 1 1     -0.145968      1.848354      1.848354     -3.842676
+     2   0 0 2    -20.621235    -16.758014    -16.758014     12.894793
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -21088,28 +31915,28 @@ File balance: exchanges=     2  moved=     2  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.430007  -1.245388   0.237451   -0.002028  -0.002138  -0.002896
-   2 C       0.039602   0.188699   0.035905    0.013020  -0.020399  -0.019062
-   3 H      -2.771731  -2.353304  -1.466939    0.000063   0.002969   0.004554
-   4 H      -4.016574   0.034920   0.503391    0.002824  -0.002908   0.000042
-   5 H      -2.385066  -2.562436   1.824326   -0.000481   0.002701  -0.003306
-   6 C       2.357140  -1.376239  -0.104543    0.002821   0.000855   0.035293
-   7 H       2.521320  -2.697628   1.480187    0.002250   0.008829   0.011014
-   8 H       4.080574  -0.245469  -0.227821    0.000508  -0.002056  -0.001821
-   9 H       1.951095  -2.095778  -2.084438   -0.023388   0.022099  -0.021543
-  10 C       0.142290   2.694267  -0.110899   -0.000355  -0.006395  -0.008053
-  11 H      -1.509140   3.861706   0.142594    0.005341  -0.002910   0.005759
-  12 H       1.935699   3.676663  -0.260294   -0.000575  -0.000647   0.000021
+   1 C      -2.430004  -1.245383   0.237449   -0.002029  -0.002134  -0.002891
+   2 C       0.039600   0.188707   0.035872    0.013017  -0.020403  -0.019067
+   3 H      -2.771732  -2.353315  -1.466946    0.000063   0.002968   0.004550
+   4 H      -4.016568   0.034917   0.503387    0.002826  -0.002909   0.000041
+   5 H      -2.385061  -2.562432   1.824330   -0.000482   0.002699  -0.003305
+   6 C       2.357145  -1.376244  -0.104553    0.002826   0.000855   0.035284
+   7 H       2.521319  -2.697611   1.480219    0.002251   0.008826   0.011020
+   8 H       4.080565  -0.245476  -0.227826    0.000505  -0.002058  -0.001819
+   9 H       1.951083  -2.095776  -2.084439   -0.023388   0.022102  -0.021540
+  10 C       0.142297   2.694286  -0.110879   -0.000352  -0.006377  -0.008050
+  11 H      -1.509129   3.861689   0.142593    0.005348  -0.002917   0.005758
+  12 H       1.935687   3.676652  -0.260287   -0.000583  -0.000653   0.000020
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     2
- neb: final energy  -156.35937317091026     
+ neb: final energy  -156.35937231147014     
  neb: running bead                     3
 
                                  NWChem DFT Module
@@ -21119,6 +31946,16 @@ File balance: exchanges=     2  moved=     2  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -21135,9 +31972,9 @@ File balance: exchanges=     2  moved=     2  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -21166,7 +32003,7 @@ File balance: exchanges=     2  moved=     2  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -21178,316 +32015,572 @@ File balance: exchanges=     2  moved=     2  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    134.9
-   Time prior to 1st pass:    134.9
+   Time after variat. SCF:     24.5
+   Time prior to 1st pass:     24.5
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 172665
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.942D+05 #integrals = 8.837D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =    920741
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3154959648 -2.77D+02  5.58D-04  6.32D-04   135.8
- d= 0,ls=0.0,diis     2   -156.3156203481 -1.24D-04  1.12D-04  1.29D-05   136.1
- d= 0,ls=0.0,diis     3   -156.3156195735  7.75D-07  7.54D-05  2.26D-05   136.5
- d= 0,ls=0.0,diis     4   -156.3156223858 -2.81D-06  2.11D-05  9.71D-07   136.8
- d= 0,ls=0.0,diis     5   -156.3156225221 -1.36D-07  4.53D-06  7.54D-08   137.1
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3156225315 -9.40D-09  1.14D-06  2.56D-09   137.4
- d= 0,ls=0.0,diis     7   -156.3156225319 -4.01D-10  4.90D-07  1.50D-10   137.7
+ d= 0,ls=0.0,diis     1   -156.3154946403 -2.77D+02  5.58D-04  6.31D-04    24.5
+ d= 0,ls=0.0,diis     2   -156.3156188206 -1.24D-04  1.16D-04  1.37D-05    24.6
+ d= 0,ls=0.0,diis     3   -156.3156177738  1.05D-06  7.89D-05  2.54D-05    24.6
+ d= 0,ls=0.0,diis     4   -156.3156209609 -3.19D-06  2.07D-05  9.11D-07    24.7
+ d= 0,ls=0.0,diis     5   -156.3156210896 -1.29D-07  4.44D-06  7.30D-08    24.7
 
 
-         Total DFT energy =     -156.315622531857
-      One electron energy =     -447.970657106013
-           Coulomb energy =      195.246781866961
-    Exchange-Corr. energy =      -24.597807253497
- Nuclear repulsion energy =      121.006059960693
+         Total DFT energy =     -156.315621089568
+      One electron energy =     -447.971411901789
+           Coulomb energy =      195.247528727032
+    Exchange-Corr. energy =      -24.597856053409
+ Nuclear repulsion energy =      121.006118138599
 
- Numeric. integr. density =       31.999985542661
+ Numeric. integr. density =       31.999985536400
 
-     Total iterative time =      2.8s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.008750D+01
+ Vector    1  Occ=2.000000D+00  E=-1.012811D+01
+              MO Center=  6.9D-02,  4.8D-02,  3.5D-02, r^2= 8.6D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.972151   2 C  s                25     -0.163704   6 C  s         
+    11      0.109781   2 C  s                15     -0.099326   2 C  s         
+    45      0.031915  10 C  s                30      0.030024   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.012636D+01
+              MO Center=  1.2D+00, -7.0D-01,  2.7D-02, r^2= 8.8D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.972388   6 C  s                10      0.163463   2 C  s         
+    26      0.110027   6 C  s                30     -0.087090   6 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011209D+01
+              MO Center= -1.3D+00, -6.8D-01,  1.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.985876   1 C  s                 2      0.112686   1 C  s         
+     6     -0.095802   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.008749D+01
               MO Center=  9.2D-02,  1.4D+00, -1.4D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985402  10 C  s         
+    40      0.985402  10 C  s                41      0.106857  10 C  s         
+    45     -0.082010  10 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.213866D-01
+ Vector    5  Occ=2.000000D+00  E=-8.213861D-01
               MO Center=  1.5D-01, -6.4D-02, -1.9D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.354387   2 C  s                30      0.259472   6 C  s         
-     6      0.199919   1 C  s                11      0.169502   2 C  s         
-    10     -0.166107   2 C  s                45      0.166026  10 C  s         
+    15      0.354384   2 C  s                30      0.259471   6 C  s         
+     6      0.199932   1 C  s                11      0.169500   2 C  s         
+    10     -0.166106   2 C  s                45      0.166019  10 C  s         
+    25     -0.112810   6 C  s                26      0.111549   6 C  s         
+    41      0.101174  10 C  s                 2      0.091253   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.977011D-01
+ Vector    6  Occ=2.000000D+00  E=-6.977036D-01
               MO Center= -4.9D-01, -5.8D-01,  8.1D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.540075   1 C  s                30     -0.358542   6 C  s         
-     1     -0.176502   1 C  s                 2      0.166687   1 C  s         
-    12     -0.156861   2 C  px        
+     6      0.540084   1 C  s                30     -0.358528   6 C  s         
+     1     -0.176504   1 C  s                 2      0.166690   1 C  s         
+    12     -0.156859   2 C  px               25      0.118216   6 C  s         
+    26     -0.112029   6 C  s                21      0.106682   4 H  s         
+    19      0.102512   3 H  s                23      0.100366   5 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.736998D-01
+ Vector    7  Occ=2.000000D+00  E=-6.736971D-01
               MO Center=  2.5D-01,  4.8D-01, -1.7D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.421372  10 C  s                30     -0.344327   6 C  s         
-    13      0.207799   2 C  py               41      0.178297  10 C  s         
-    40     -0.170870  10 C  s                 6     -0.161613   1 C  s         
+    45      0.421369  10 C  s                30     -0.344335   6 C  s         
+    13      0.207797   2 C  py               41      0.178298  10 C  s         
+    40     -0.170871  10 C  s                 6     -0.161580   1 C  s         
+    25      0.113117   6 C  s                26     -0.109975   6 C  s         
+    49      0.104352  11 H  s                15      0.097236   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.216539D-01
+ Vector    8  Occ=2.000000D+00  E=-5.216523D-01
               MO Center=  3.0D-01,  1.3D-01,  6.6D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.462413   2 C  s                30     -0.259275   6 C  s         
-    45     -0.253940  10 C  s                27     -0.180925   6 C  px        
-     6     -0.178367   1 C  s                43     -0.175497  10 C  py        
+    15      0.462411   2 C  s                30     -0.259285   6 C  s         
+    45     -0.253922  10 C  s                27     -0.180927   6 C  px        
+     6     -0.178371   1 C  s                43     -0.175486  10 C  py        
+     3      0.147095   1 C  px               10     -0.123312   2 C  s         
+    11      0.121976   2 C  s                36     -0.117637   8 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.655157D-01
+ Vector    9  Occ=2.000000D+00  E=-4.655154D-01
               MO Center=  3.1D-01, -3.6D-01,  3.1D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.212372   6 C  pz               34      0.172955   7 H  s         
-    33      0.160051   6 C  pz               42     -0.158333  10 C  px        
-    12     -0.155270   2 C  px        
+    29      0.212386   6 C  pz               34      0.172947   7 H  s         
+    33      0.160062   6 C  pz               42     -0.158317  10 C  px        
+    12     -0.155256   2 C  px               28     -0.146792   6 C  py        
+     4      0.126475   1 C  py               35      0.126976   7 H  s         
+    16     -0.120264   2 C  px               19     -0.118874   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.496116D-01
+ Vector   10  Occ=2.000000D+00  E=-4.496103D-01
               MO Center=  1.0D-01,  2.7D-01,  2.5D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.239967  10 C  py               13      0.229584   2 C  py        
-    27      0.201648   6 C  px               45     -0.179209  10 C  s         
-    17      0.170578   2 C  py                3     -0.153529   1 C  px        
+    43     -0.239969  10 C  py               13      0.229579   2 C  py        
+    27      0.201628   6 C  px               45     -0.179218  10 C  s         
+    17      0.170579   2 C  py                3     -0.153548   1 C  px        
+    36      0.144714   8 H  s                 4      0.135321   1 C  py        
+    21      0.133113   4 H  s                31      0.132049   6 C  px        
 
- Vector   11  Occ=2.000000D+00  E=-4.323265D-01
-              MO Center= -2.9D-01, -4.7D-02,  1.7D-02, r^2= 3.2D+00
+ Vector   11  Occ=2.000000D+00  E=-4.323292D-01
+              MO Center= -2.9D-01, -4.6D-02,  1.7D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.216612   1 C  pz               42      0.199174  10 C  px        
-    23      0.162714   5 H  s                 9      0.160244   1 C  pz        
+     5      0.216602   1 C  pz               42      0.199189  10 C  px        
+    23      0.162718   5 H  s                 9      0.160238   1 C  pz        
+    12      0.144757   2 C  px               24      0.139168   5 H  s         
+    49     -0.135301  11 H  s                46      0.131287  10 C  px        
+    39     -0.125493   9 H  s                29      0.124348   6 C  pz        
 
- Vector   12  Occ=2.000000D+00  E=-3.945548D-01
+ Vector   12  Occ=2.000000D+00  E=-3.945585D-01
               MO Center= -4.7D-01, -5.4D-01, -7.2D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.275464   1 C  pz                9      0.219097   1 C  pz        
-    19     -0.202794   3 H  s                29     -0.192587   6 C  pz        
-    20     -0.184478   3 H  s                33     -0.170315   6 C  pz        
+     5      0.275476   1 C  pz                9      0.219105   1 C  pz        
+    19     -0.202799   3 H  s                29     -0.192591   6 C  pz        
+    20     -0.184478   3 H  s                33     -0.170320   6 C  pz        
+    34     -0.129214   7 H  s                43      0.120747  10 C  py        
+    38      0.111983   9 H  s                 4      0.109421   1 C  py        
 
- Vector   13  Occ=2.000000D+00  E=-3.712345D-01
+ Vector   13  Occ=2.000000D+00  E=-3.712346D-01
               MO Center= -5.3D-01, -2.1D-01,  1.7D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.248024   1 C  py               21      0.209366   4 H  s         
-     8      0.199726   1 C  py               22      0.197199   4 H  s         
-    27     -0.182409   6 C  px                3     -0.174736   1 C  px        
-    42      0.160474  10 C  px        
+     4      0.248020   1 C  py               21      0.209353   4 H  s         
+     8      0.199723   1 C  py               22      0.197184   4 H  s         
+    27     -0.182403   6 C  px                3     -0.174720   1 C  px        
+    42      0.160493  10 C  px               23     -0.148811   5 H  s         
+     7     -0.144322   1 C  px               24     -0.142330   5 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.483425D-01
+ Vector   14  Occ=2.000000D+00  E=-3.483439D-01
               MO Center=  2.0D-01, -1.1D-02,  2.5D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.226211   1 C  px               12     -0.193760   2 C  px        
-    13     -0.179843   2 C  py               37      0.178840   8 H  s         
-     7      0.172311   1 C  px               52      0.167677  12 H  s         
-    27      0.161902   6 C  px                4      0.157302   1 C  py        
-    36      0.154707   8 H  s         
+     3      0.226220   1 C  px               12     -0.193768   2 C  px        
+    13     -0.179842   2 C  py               37      0.178846   8 H  s         
+     7      0.172316   1 C  px               52      0.167674  12 H  s         
+    27      0.161913   6 C  px                4      0.157298   1 C  py        
+    36      0.154715   8 H  s                42      0.148925  10 C  px        
 
- Vector   15  Occ=2.000000D+00  E=-3.290052D-01
+ Vector   15  Occ=2.000000D+00  E=-3.290004D-01
               MO Center=  4.1D-01, -3.4D-02, -7.2D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.274066   6 C  py               32      0.213942   6 C  py        
-    12      0.196115   2 C  px               39     -0.182585   9 H  s         
-    50      0.158459  11 H  s         
+    28      0.274081   6 C  py               32      0.213962   6 C  py        
+    12      0.196111   2 C  px               39     -0.182594   9 H  s         
+    50      0.158459  11 H  s                16      0.149381   2 C  px        
+    42     -0.145831  10 C  px               49      0.141473  11 H  s         
+    35     -0.132626   7 H  s                13     -0.124970   2 C  py        
 
- Vector   16  Occ=2.000000D+00  E=-2.201281D-01
+ Vector   16  Occ=2.000000D+00  E=-2.201255D-01
               MO Center=  1.9D-01,  5.4D-01, -1.8D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.382350  10 C  pz               44      0.344930  10 C  pz        
-    18      0.301709   2 C  pz               14      0.268834   2 C  pz        
-    39      0.206722   9 H  s         
+    48      0.382350  10 C  pz               44      0.344928  10 C  pz        
+    18      0.301719   2 C  pz               14      0.268840   2 C  pz        
+    39      0.206717   9 H  s                33     -0.142786   6 C  pz        
+    29     -0.137502   6 C  pz               20      0.116488   3 H  s         
+    38      0.116166   9 H  s                32     -0.108595   6 C  py        
 
- Vector   17  Occ=0.000000D+00  E= 4.178063D-02
+ Vector   17  Occ=0.000000D+00  E= 4.178457D-02
               MO Center= -5.4D-03,  4.7D-01, -1.5D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.668694   2 C  pz               48     -0.619959  10 C  pz        
-    20      0.390020   3 H  s                14      0.383742   2 C  pz        
-    39      0.348349   9 H  s                44     -0.313685  10 C  pz        
-    35     -0.203153   7 H  s                24     -0.177563   5 H  s         
-    45      0.167444  10 C  s         
+    18      0.668705   2 C  pz               48     -0.619977  10 C  pz        
+    20      0.389986   3 H  s                14      0.383743   2 C  pz        
+    39      0.348207   9 H  s                44     -0.313694  10 C  pz        
+    35     -0.203221   7 H  s                24     -0.177625   5 H  s         
+    45      0.167433  10 C  s                 9      0.140360   1 C  pz        
 
- Vector   18  Occ=0.000000D+00  E= 7.636233D-02
+ Vector   18  Occ=0.000000D+00  E= 7.635837D-02
               MO Center=  8.2D-01, -8.8D-01, -5.6D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39     -1.140747   9 H  s                30      1.050343   6 C  s         
-    35     -0.527473   7 H  s                33     -0.497767   6 C  pz        
-     6      0.463976   1 C  s                32     -0.426295   6 C  py        
-    20     -0.342507   3 H  s                24     -0.332156   5 H  s         
-    45      0.270962  10 C  s                 8     -0.226737   1 C  py        
+    39     -1.140810   9 H  s                30      1.050357   6 C  s         
+    35     -0.527460   7 H  s                33     -0.497751   6 C  pz        
+     6      0.463979   1 C  s                32     -0.426299   6 C  py        
+    20     -0.342583   3 H  s                24     -0.332115   5 H  s         
+    45      0.270917  10 C  s                 8     -0.226751   1 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.368757D-01
+ Vector   19  Occ=0.000000D+00  E= 1.368774D-01
               MO Center=  9.2D-02,  1.8D-01,  4.9D-02, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.235602   1 C  s                37     -1.004333   8 H  s         
-    22     -0.963988   4 H  s                52     -0.674509  12 H  s         
-    45      0.588966  10 C  s                31      0.554273   6 C  px        
-    47      0.529148  10 C  py               30      0.511583   6 C  s         
-    50     -0.472722  11 H  s                24     -0.435306   5 H  s         
+     6      1.235678   1 C  s                37     -1.004344   8 H  s         
+    22     -0.964053   4 H  s                52     -0.674465  12 H  s         
+    45      0.588934  10 C  s                31      0.554268   6 C  px        
+    47      0.529127  10 C  py               30      0.511573   6 C  s         
+    50     -0.472705  11 H  s                24     -0.435348   5 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.701321D-01
-              MO Center=  4.5D-01, -3.3D-02,  1.5D-01, r^2= 5.5D+00
+ Vector   20  Occ=0.000000D+00  E= 1.701340D-01
+              MO Center=  4.5D-01, -3.6D-02,  1.5D-01, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.919914   7 H  s                37     -0.837673   8 H  s         
-    50      0.748585  11 H  s                33     -0.701962   6 C  pz        
-    52     -0.673012  12 H  s                46      0.624336  10 C  px        
-     7      0.532706   1 C  px               24      0.492824   5 H  s         
-     6     -0.459794   1 C  s                39     -0.440794   9 H  s         
+    35      0.920527   7 H  s                37     -0.837937   8 H  s         
+    50      0.747462  11 H  s                33     -0.702624   6 C  pz        
+    52     -0.672152  12 H  s                46      0.623486  10 C  px        
+     7      0.531848   1 C  px               24      0.494922   5 H  s         
+     6     -0.460977   1 C  s                39     -0.441505   9 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.719688D-01
+ Vector   21  Occ=0.000000D+00  E= 1.719679D-01
               MO Center= -8.3D-01, -4.3D-01,  3.8D-01, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.303385   5 H  s                22     -0.811919   4 H  s         
-     6     -0.758684   1 C  s                 8      0.750848   1 C  py        
-    50     -0.671684  11 H  s                 7     -0.551105   1 C  px        
-    52      0.514507  12 H  s                46     -0.505655  10 C  px        
-    39     -0.414551   9 H  s                33     -0.383121   6 C  pz        
+    24      1.302630   5 H  s                22     -0.812555   4 H  s         
+     6     -0.757984   1 C  s                 8      0.750291   1 C  py        
+    50     -0.672860  11 H  s                 7     -0.551983   1 C  px        
+    52      0.515571  12 H  s                46     -0.506632  10 C  px        
+    39     -0.413852   9 H  s                33     -0.381958   6 C  pz        
 
- Vector   22  Occ=0.000000D+00  E= 1.843070D-01
+ Vector   22  Occ=0.000000D+00  E= 1.843047D-01
               MO Center=  3.2D-02, -8.5D-01,  1.4D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.599163   1 C  s                35      1.232293   7 H  s         
-    30     -1.122949   6 C  s                20     -1.014295   3 H  s         
-    33     -0.666043   6 C  pz               22     -0.646647   4 H  s         
-    37      0.561494   8 H  s                24     -0.441051   5 H  s         
-    45     -0.390573  10 C  s                31     -0.333387   6 C  px        
+     6      1.599066   1 C  s                35      1.232303   7 H  s         
+    30     -1.122951   6 C  s                20     -1.014282   3 H  s         
+    33     -0.666098   6 C  pz               22     -0.646563   4 H  s         
+    37      0.561584   8 H  s                24     -0.441031   5 H  s         
+    45     -0.390506  10 C  s                31     -0.333449   6 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.019702D-01
+ Vector   23  Occ=0.000000D+00  E= 2.019762D-01
               MO Center=  5.6D-01,  1.1D+00,  3.4D-02, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.815510  10 C  s                30     -1.261317   6 C  s         
-    52     -1.162450  12 H  s                50     -1.057305  11 H  s         
-    37      0.812713   8 H  s                 6     -0.572677   1 C  s         
-    35      0.555971   7 H  s                17     -0.510551   2 C  py        
-    47      0.436896  10 C  py               15      0.356807   2 C  s         
+    45      1.815474  10 C  s                30     -1.261343   6 C  s         
+    52     -1.162457  12 H  s                50     -1.057307  11 H  s         
+    37      0.812702   8 H  s                 6     -0.572762   1 C  s         
+    35      0.555962   7 H  s                17     -0.510593   2 C  py        
+    47      0.436941  10 C  py               15      0.357038   2 C  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.100329D-01
+ Vector   24  Occ=0.000000D+00  E= 2.100332D-01
               MO Center= -1.1D+00, -8.8D-01, -1.6D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.470367   3 H  s                 9      1.262727   1 C  pz        
-    24     -0.925719   5 H  s                22     -0.709937   4 H  s         
-    15      0.593984   2 C  s                30     -0.486788   6 C  s         
-    45     -0.485627  10 C  s                35      0.389605   7 H  s         
-    18     -0.360871   2 C  pz               39     -0.348339   9 H  s         
+    20      1.470359   3 H  s                 9      1.262713   1 C  pz        
+    24     -0.925715   5 H  s                22     -0.709936   4 H  s         
+    15      0.593929   2 C  s                30     -0.486507   6 C  s         
+    45     -0.486021  10 C  s                35      0.389557   7 H  s         
+    18     -0.360868   2 C  pz               39     -0.348416   9 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.405307D-01
+ Vector   25  Occ=0.000000D+00  E= 2.405322D-01
               MO Center= -1.0D-01,  2.6D-01,  2.0D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.016833   4 H  s                50     -0.926872  11 H  s         
-    37     -0.901594   8 H  s                 8     -0.870132   1 C  py        
-    35      0.802802   7 H  s                32      0.781334   6 C  py        
-    52      0.750073  12 H  s                24     -0.695714   5 H  s         
-    46     -0.696290  10 C  px                6     -0.563333   1 C  s         
+    22      1.016856   4 H  s                50     -0.926952  11 H  s         
+    37     -0.901582   8 H  s                 8     -0.870150   1 C  py        
+    35      0.802662   7 H  s                32      0.781294   6 C  py        
+    52      0.750112  12 H  s                24     -0.695601   5 H  s         
+    46     -0.696325  10 C  px                6     -0.563495   1 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.640048D-01
+ Vector   26  Occ=0.000000D+00  E= 2.640055D-01
               MO Center= -2.8D-01, -3.0D-01,  1.1D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.946180   2 C  s                 6     -1.131481   1 C  s         
-     7     -1.119031   1 C  px               31      1.024359   6 C  px        
-    30     -0.994444   6 C  s                45     -0.768754  10 C  s         
-    17     -0.662624   2 C  py               50      0.532124  11 H  s         
-     8     -0.525423   1 C  py               47      0.348197  10 C  py        
+    15      2.946155   2 C  s                 6     -1.131417   1 C  s         
+     7     -1.119012   1 C  px               31      1.024366   6 C  px        
+    30     -0.994466   6 C  s                45     -0.768824  10 C  s         
+    17     -0.662609   2 C  py               50      0.532220  11 H  s         
+     8     -0.525405   1 C  py               47      0.348162  10 C  py        
 
- Vector   27  Occ=0.000000D+00  E= 3.542085D-01
+ Vector   27  Occ=0.000000D+00  E= 3.542105D-01
               MO Center=  3.5D-01,  5.9D-02, -2.2D-02, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.529264   2 C  px               30     -1.689244   6 C  s         
-    46     -1.429139  10 C  px               31      1.201612   6 C  px        
-    32     -1.132255   6 C  py                6      1.112424   1 C  s         
-    52      1.072683  12 H  s                50     -1.041815  11 H  s         
-    15      0.954134   2 C  s                 7      0.926361   1 C  px        
+    16      2.529236   2 C  px               30     -1.689189   6 C  s         
+    46     -1.429184  10 C  px               31      1.201582   6 C  px        
+    32     -1.132197   6 C  py                6      1.112444   1 C  s         
+    52      1.072748  12 H  s                50     -1.041885  11 H  s         
+    15      0.954013   2 C  s                 7      0.926378   1 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 4.382197D-01
+ Vector   28  Occ=0.000000D+00  E= 4.382234D-01
               MO Center=  1.2D-01,  1.1D+00, -1.1D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.134434   2 C  py               45     -2.867653  10 C  s         
-    47      2.834714  10 C  py               15      2.168759   2 C  s         
-    31     -1.083326   6 C  px                7      0.785133   1 C  px        
-    37      0.740417   8 H  s                22      0.614414   4 H  s         
-    30      0.584943   6 C  s                 8     -0.524243   1 C  py        
+    17      3.134419   2 C  py               45     -2.867583  10 C  s         
+    47      2.834710  10 C  py               15      2.168723   2 C  s         
+    31     -1.083306   6 C  px                7      0.785151   1 C  px        
+    37      0.740413   8 H  s                22      0.614422   4 H  s         
+    30      0.584902   6 C  s                 8     -0.524243   1 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.450833D-01
+ Vector   29  Occ=0.000000D+00  E= 6.450826D-01
               MO Center= -9.5D-02, -6.6D-01,  7.5D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.653555   6 C  px                7     -0.515039   1 C  px        
-     8      0.508118   1 C  py               27     -0.495549   6 C  px        
-     3      0.438046   1 C  px               21     -0.379502   4 H  s         
-    15      0.355635   2 C  s                36     -0.317341   8 H  s         
-     4     -0.312173   1 C  py               43      0.289898  10 C  py        
+    31      0.653589   6 C  px                7     -0.515046   1 C  px        
+     8      0.508154   1 C  py               27     -0.495555   6 C  px        
+     3      0.438057   1 C  px               21     -0.379498   4 H  s         
+    15      0.355646   2 C  s                36     -0.317346   8 H  s         
+     4     -0.312174   1 C  py               43      0.289874  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.835898D-01
+              MO Center= -4.7D-01, -1.4D-01, -3.2D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.694884   1 C  px               32     -0.586660   6 C  py        
+    46     -0.586520  10 C  px                8      0.566033   1 C  py        
+    17      0.514696   2 C  py                3     -0.476669   1 C  px        
+     4     -0.424165   1 C  py               28      0.407287   6 C  py        
+     9     -0.396910   1 C  pz               42      0.355624  10 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.196569D-01
+              MO Center= -5.2D-01,  1.1D-01,  1.6D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.726671   1 C  pz                7      0.584903   1 C  px        
+    44     -0.552773  10 C  pz               48      0.488472  10 C  pz        
+    14     -0.444688   2 C  pz                5     -0.402553   1 C  pz        
+    17      0.380687   2 C  py                8      0.376383   1 C  py        
+    19      0.377863   3 H  s                 3     -0.340812   1 C  px        
+
+ Vector   32  Occ=0.000000D+00  E= 7.261322D-01
+              MO Center=  5.8D-01, -1.6D-01, -4.9D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.903161   2 C  py               31     -0.878716   6 C  px        
+     7      0.563941   1 C  px               32      0.558285   6 C  py        
+    15     -0.544917   2 C  s                28     -0.526886   6 C  py        
+    45     -0.482500  10 C  s                27      0.478020   6 C  px        
+    43      0.459742  10 C  py                9     -0.380681   1 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.783241D-01
+              MO Center=  4.6D-01, -8.3D-02, -1.1D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.064519   6 C  pz               17     -0.766053   2 C  py        
+    29     -0.655919   6 C  pz               48      0.620164  10 C  pz        
+     9     -0.538178   1 C  pz               44     -0.484128  10 C  pz        
+    45      0.444461  10 C  s                18     -0.427556   2 C  pz        
+    31      0.419398   6 C  px                5      0.316793   1 C  pz        
+
+ Vector   34  Occ=0.000000D+00  E= 8.065832D-01
+              MO Center=  1.6D-01, -6.0D-02, -3.5D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.415612   2 C  py               45     -0.926397  10 C  s         
+     8     -0.817101   1 C  py                9     -0.660936   1 C  pz        
+    30      0.550659   6 C  s                46      0.476374  10 C  px        
+     6      0.460268   1 C  s                44     -0.458349  10 C  pz        
+    43      0.410933  10 C  py               32     -0.390311   6 C  py        
+
+ Vector   35  Occ=0.000000D+00  E= 8.228737D-01
+              MO Center=  7.2D-01,  9.0D-02,  8.5D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.730813   6 C  pz               39      0.663561   9 H  s         
+    48     -0.659994  10 C  pz               18      0.580887   2 C  pz        
+    31      0.531672   6 C  px               44      0.524219  10 C  pz        
+    29     -0.452566   6 C  pz               14     -0.443899   2 C  pz        
+    34     -0.423576   7 H  s                12     -0.338206   2 C  px        
+
+ Vector   36  Occ=0.000000D+00  E= 8.617709D-01
+              MO Center= -1.6D-01,  8.2D-01,  2.9D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.895048   2 C  px               17     -0.748033   2 C  py        
+    31      0.658260   6 C  px               49      0.649407  11 H  s         
+    47     -0.565003  10 C  py               13      0.477131   2 C  py        
+    51      0.443151  12 H  s                18     -0.429265   2 C  pz        
+    12     -0.418598   2 C  px               30     -0.416343   6 C  s         
+
+ Vector   37  Occ=0.000000D+00  E= 8.678444D-01
+              MO Center= -7.8D-02,  3.1D-01,  6.6D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.020259   2 C  px                7      0.725715   1 C  px        
+    47      0.577245  10 C  py               12     -0.530008   2 C  px        
+     8      0.508812   1 C  py               51     -0.499205  12 H  s         
+    18     -0.435251   2 C  pz               31      0.412445   6 C  px        
+    39     -0.407409   9 H  s                43     -0.393438  10 C  py        
+
+ Vector   38  Occ=0.000000D+00  E= 9.140122D-01
+              MO Center= -1.7D-01, -3.8D-01, -1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.227243   1 C  pz               18     -1.143350   2 C  pz        
+    33      1.058679   6 C  pz               17      1.006847   2 C  py        
+     8     -0.795251   1 C  py               16     -0.768292   2 C  px        
+    45     -0.697727  10 C  s                24     -0.687221   5 H  s         
+    39      0.681140   9 H  s                30      0.621060   6 C  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.824557D-01
+              MO Center=  8.7D-01, -2.9D-02, -2.0D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32     -1.219030   6 C  py               16      1.206746   2 C  px        
+    37      1.066417   8 H  s                46     -0.980342  10 C  px        
+    52      0.828960  12 H  s                 6      0.796836   1 C  s         
+    35     -0.645575   7 H  s                39     -0.627589   9 H  s         
+    18     -0.571828   2 C  pz               31     -0.571435   6 C  px        
+
+ Vector   40  Occ=0.000000D+00  E= 1.000661D+00
+              MO Center= -6.5D-01, -6.2D-01, -2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.379686   1 C  py               17     -0.971979   2 C  py        
+    22     -0.907678   4 H  s                20      0.808973   3 H  s         
+    45      0.731111  10 C  s                 4     -0.720041   1 C  py        
+     7     -0.711182   1 C  px               30     -0.638949   6 C  s         
+    38     -0.541862   9 H  s                19     -0.522961   3 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.021663D+00
+              MO Center=  4.7D-01, -5.9D-01,  3.4D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.040862   7 H  s                34     -0.770067   7 H  s         
+    32      0.723380   6 C  py               16     -0.616807   2 C  px        
+    18     -0.555349   2 C  pz               39     -0.545181   9 H  s         
+    17     -0.536842   2 C  py               33     -0.483978   6 C  pz        
+     6     -0.479829   1 C  s                50      0.469629  11 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.063360D+00
+              MO Center=  1.5D-02,  4.3D-01,  7.8D-02, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.501518  10 C  px               52     -1.173054  12 H  s         
+    50      1.078476  11 H  s                24      0.849757   5 H  s         
+    42     -0.752261  10 C  px               35     -0.731243   7 H  s         
+    37      0.681628   8 H  s                32     -0.607136   6 C  py        
+     8      0.523116   1 C  py               20     -0.451384   3 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077590D+00
+              MO Center= -6.3D-01, -4.9D-01, -2.4D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.122936   3 H  s                24     -0.797941   5 H  s         
+    46      0.740237  10 C  px               19     -0.730675   3 H  s         
+    52     -0.667058  12 H  s                50      0.645529  11 H  s         
+    39     -0.636704   9 H  s                23      0.580505   5 H  s         
+     9      0.550701   1 C  pz                5     -0.517841   1 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.089734D+00
+              MO Center= -9.2D-01, -4.0D-01,  1.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      0.893009   4 H  s                46     -0.756060  10 C  px        
+    22     -0.727734   4 H  s                32      0.566105   6 C  py        
+    23     -0.545082   5 H  s                16     -0.470818   2 C  px        
+    24      0.462935   5 H  s                31      0.438481   6 C  px        
+     8     -0.390333   1 C  py               36     -0.368538   8 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.133868D+00
+              MO Center= -6.3D-01, -7.4D-01,  3.1D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.083098   6 C  px               22      1.053420   4 H  s         
+    17     -0.854783   2 C  py                7      0.822613   1 C  px        
+    34      0.647219   7 H  s                 6     -0.635104   1 C  s         
+    21     -0.626642   4 H  s                35     -0.599089   7 H  s         
+     3     -0.589146   1 C  px               45      0.589712  10 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.139461D+00
+              MO Center=  7.9D-01,  6.0D-01, -5.2D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.441009  10 C  py               17      1.266684   2 C  py        
+    50     -0.970221  11 H  s                37      0.939788   8 H  s         
+    31     -0.841508   6 C  px               52     -0.782236  12 H  s         
+    36     -0.709754   8 H  s                43     -0.635051  10 C  py        
+    32      0.613838   6 C  py               35      0.551050   7 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.206625D+00
+              MO Center=  4.6D-01, -2.2D-01, -1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.174063   2 C  py               45     -1.842537  10 C  s         
+    47      1.184267  10 C  py               30      1.125749   6 C  s         
+    15      0.805218   2 C  s                 7      0.788188   1 C  px        
+     6      0.740822   1 C  s                13     -0.730416   2 C  py        
+    32     -0.667732   6 C  py               36      0.554925   8 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.452648D+00
+              MO Center= -7.9D-02,  5.0D-01, -6.5D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      2.619343  10 C  s                41     -1.281737  10 C  s         
+    17     -1.240045   2 C  py               11     -0.879220   2 C  s         
+    15      0.714400   2 C  s                52     -0.703809  12 H  s         
+    16     -0.698479   2 C  px                2     -0.640180   1 C  s         
+    50     -0.572353  11 H  s                 7     -0.539113   1 C  px        
+
+ Vector   49  Occ=0.000000D+00  E= 1.492503D+00
+              MO Center=  1.5D-02,  7.7D-01, -1.4D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      4.185769   2 C  px               46     -2.719308  10 C  px        
+    30     -2.277824   6 C  s                 6      1.604343   1 C  s         
+    50     -0.844226  11 H  s                12     -0.801514   2 C  px        
+     8      0.742044   1 C  py               32     -0.710423   6 C  py        
+    51      0.686541  12 H  s                45      0.648056  10 C  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.770336D+00
+              MO Center=  2.1D-01,  5.3D-03, -1.7D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.644045   1 C  s                30      2.470952   6 C  s         
+    45     -2.381891  10 C  s                17      1.363227   2 C  py        
+    26     -1.291268   6 C  s                 2     -1.133793   1 C  s         
+    41      1.009131  10 C  s                47      0.850453  10 C  py        
+    37     -0.508303   8 H  s                22     -0.495439   4 H  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.837206D+00
+              MO Center=  4.0D-01,  2.0D-01,  7.3D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.050140   2 C  s                45     -3.352082  10 C  s         
+    30     -3.029601   6 C  s                11     -1.654527   2 C  s         
+    16      1.208022   2 C  px               47      1.051377  10 C  py        
+    17      1.044088   2 C  py               26      1.009879   6 C  s         
+    32     -0.867765   6 C  py               41      0.834376  10 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.046509D+00
+              MO Center= -4.3D-01, -6.1D-01,  2.0D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.674144   1 C  s                30     -2.600403   6 C  s         
+    16      2.410811   2 C  px               15     -1.966438   2 C  s         
+     2     -1.649229   1 C  s                26      1.122664   6 C  s         
+     7      0.862888   1 C  px               11      0.785195   2 C  s         
+    45      0.715854  10 C  s                32     -0.599287   6 C  py        
 
 
  center of mass
  --------------
- x =   0.03788592 y =  -0.01920833 z =   0.02034387
+ x =   0.03788504 y =  -0.01920826 z =   0.02032874
 
  moments of inertia (a.u.)
  ------------------
-         190.780636567632          -7.899651488609           9.757923715476
-          -7.899651488609         213.084770289511          16.258881250812
-           9.757923715476          16.258881250812         373.700320907203
+         190.781420846313          -7.900072402712           9.758130568461
+          -7.900072402712         213.083866285830          16.257323278459
+           9.758130568461          16.257323278459         373.700718682079
 
      Multipole analysis of the density
      ---------------------------------
@@ -21496,19 +32589,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.026902     -0.473556     -0.473556      0.920210
-     1   0 1 0     -0.238104      0.699928      0.699928     -1.637959
-     1   0 0 1      0.057548     -0.222205     -0.222205      0.501959
+     1   1 0 0     -0.026905     -0.473546     -0.473546      0.920188
+     1   0 1 0     -0.238020      0.699969      0.699969     -1.637957
+     1   0 0 1      0.057589     -0.221992     -0.221992      0.501573
 
-     2   2 0 0    -18.933000    -74.093528    -74.093528    129.254057
-     2   1 1 0      0.344242     -2.730625     -2.730625      5.805491
-     2   1 0 1      0.154135      3.322087      3.322087     -6.490040
-     2   0 2 0    -20.091483    -66.389322    -66.389322    112.687161
-     2   0 1 1     -0.375223      4.707122      4.707122     -9.789466
-     2   0 0 2    -20.568843    -17.363794    -17.363794     14.158745
+     2   2 0 0    -18.933009    -74.093298    -74.093298    129.253587
+     2   1 1 0      0.344273     -2.730747     -2.730747      5.805768
+     2   1 0 1      0.154251      3.322146      3.322146     -6.490041
+     2   0 2 0    -20.091482    -66.389475    -66.389475    112.687468
+     2   0 1 1     -0.375358      4.706685      4.706685     -9.788728
+     2   0 0 2    -20.568835    -17.363753    -17.363753     14.158670
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -21529,28 +32683,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.403542  -1.291677   0.253789   -0.002574  -0.003548  -0.005529
-   2 C       0.068625   0.132990   0.065948    0.029323  -0.042061  -0.034528
-   3 H      -2.794235  -2.314503  -1.480405    0.000313   0.004786   0.007928
-   4 H      -3.964438  -0.013147   0.601318    0.004912  -0.005152  -0.000381
-   5 H      -2.351238  -2.669021   1.775398   -0.000862   0.004941  -0.005612
-   6 C       2.362229  -1.368231   0.049956    0.001368   0.002243   0.071214
-   7 H       2.495512  -2.748422   1.583684    0.003978   0.014609   0.018605
-   8 H       4.098680  -0.260647  -0.049043    0.001603  -0.003024  -0.002516
-   9 H       1.683699  -1.605246  -2.221309   -0.047071   0.043102  -0.045015
-  10 C       0.173690   2.623324  -0.263085   -0.000114  -0.010117  -0.014952
-  11 H      -1.435451   3.815207   0.056253    0.010059  -0.004662   0.010739
-  12 H       1.981670   3.579387  -0.403586   -0.000935  -0.001116   0.000046
+   1 C      -2.403540  -1.291681   0.253771   -0.002575  -0.003550  -0.005532
+   2 C       0.068612   0.132987   0.065891    0.029315  -0.042070  -0.034535
+   3 H      -2.794235  -2.314514  -1.480405    0.000316   0.004789   0.007931
+   4 H      -3.964428  -0.013150   0.601313    0.004914  -0.005153  -0.000380
+   5 H      -2.351229  -2.669011   1.775404   -0.000863   0.004940  -0.005610
+   6 C       2.362223  -1.368241   0.049922    0.001367   0.002248   0.071191
+   7 H       2.495514  -2.748389   1.583745    0.003980   0.014602   0.018618
+   8 H       4.098674  -0.260656  -0.049050    0.001604  -0.003025  -0.002514
+   9 H       1.683682  -1.605237  -2.221297   -0.047071   0.043106  -0.045005
+  10 C       0.173702   2.623341  -0.263053   -0.000110  -0.010099  -0.014948
+  11 H      -1.435436   3.815186   0.056253    0.010066  -0.004669   0.010738
+  12 H       1.981663   3.579378  -0.403576   -0.000942  -0.001120   0.000045
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     3
- neb: final energy  -156.31562253185683     
+ neb: final energy  -156.31562108956803     
  neb: running bead                     4
 
                                  NWChem DFT Module
@@ -21560,6 +32714,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -21576,9 +32740,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -21607,7 +32771,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -21619,318 +32783,573 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    138.5
-   Time prior to 1st pass:    138.5
+   Time after variat. SCF:     25.0
+   Time prior to 1st pass:     25.0
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 172523
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.958D+05 #integrals = 8.877D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =    919961
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2485770457 -2.78D+02  6.23D-04  6.20D-04   139.2
- d= 0,ls=0.0,diis     2   -156.2487047611 -1.28D-04  2.15D-04  3.69D-05   139.5
- d= 0,ls=0.0,diis     3   -156.2486976526  7.11D-06  1.60D-04  9.27D-05   139.8
- d= 0,ls=0.0,diis     4   -156.2487101047 -1.25D-05  2.47D-05  7.26D-07   140.1
- d= 0,ls=0.0,diis     5   -156.2487102277 -1.23D-07  5.49D-06  7.33D-08   140.4
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2487102370 -9.38D-09  1.66D-06  5.94D-09   140.7
- d= 0,ls=0.0,diis     7   -156.2487102378 -7.95D-10  1.09D-06  6.49D-10   141.0
+ d= 0,ls=0.0,diis     1   -156.2485765487 -2.78D+02  6.23D-04  6.20D-04    25.0
+ d= 0,ls=0.0,diis     2   -156.2487041212 -1.28D-04  2.17D-04  3.76D-05    25.0
+ d= 0,ls=0.0,diis     3   -156.2486968665  7.25D-06  1.62D-04  9.43D-05    25.1
+ d= 0,ls=0.0,diis     4   -156.2487095528 -1.27D-05  2.45D-05  7.14D-07    25.1
+ d= 0,ls=0.0,diis     5   -156.2487096723 -1.20D-07  5.36D-06  7.02D-08    25.2
 
 
-         Total DFT energy =     -156.248710237843
-      One electron energy =     -448.567696935598
-           Coulomb energy =      195.524394799356
-    Exchange-Corr. energy =      -24.574615320030
- Nuclear repulsion energy =      121.369207218429
+         Total DFT energy =     -156.248709672318
+      One electron energy =     -448.567747748671
+           Coulomb energy =      195.524051915428
+    Exchange-Corr. energy =      -24.574576809086
+ Nuclear repulsion energy =      121.369562970011
 
- Numeric. integr. density =       32.000020963549
+ Numeric. integr. density =       32.000020973022
 
-     Total iterative time =      2.6s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
+ Vector    1  Occ=2.000000D+00  E=-1.013837D+01
+              MO Center=  1.2D+00, -7.1D-01,  1.2D-01, r^2= 6.9D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.975837   6 C  s                10     -0.140456   2 C  s         
+    26      0.108705   6 C  s                30     -0.085511   6 C  s         
+    15      0.027993   2 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.013648D+01
+              MO Center=  7.8D-02,  2.1D-02,  4.3D-02, r^2= 7.0D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.976125   2 C  s                25      0.140693   6 C  s         
+    11      0.111727   2 C  s                15     -0.100041   2 C  s         
+    45      0.031985  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011381D+01
+              MO Center= -1.3D+00, -7.1D-01,  1.4D-01, r^2= 3.0D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.986140   1 C  s                 2      0.112753   1 C  s         
+     6     -0.095985   1 C  s         
+
  Vector    4  Occ=2.000000D+00  E=-1.007655D+01
               MO Center=  1.1D-01,  1.4D+00, -2.2D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985497  10 C  s         
+    40      0.985497  10 C  s                41      0.107139  10 C  s         
+    45     -0.082189  10 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.316215D-01
+ Vector    5  Occ=2.000000D+00  E=-8.316313D-01
               MO Center=  2.0D-01, -1.1D-01, -1.7D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.395058   2 C  s                30      0.237067   6 C  s         
-     6      0.187275   1 C  s                10     -0.170342   2 C  s         
-    11      0.167766   2 C  s         
+    15      0.395064   2 C  s                30      0.237061   6 C  s         
+     6      0.187278   1 C  s                10     -0.170344   2 C  s         
+    11      0.167768   2 C  s                45      0.139223  10 C  s         
+    26      0.115461   6 C  s                25     -0.114185   6 C  s         
+    41      0.094104  10 C  s                 2      0.088560   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.016689D-01
+ Vector    6  Occ=2.000000D+00  E=-7.016761D-01
               MO Center= -5.8D-01, -5.9D-01,  1.1D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.550297   1 C  s                30     -0.313271   6 C  s         
-     1     -0.181564   1 C  s                 2      0.172086   1 C  s         
-    12     -0.161751   2 C  px        
+     6      0.550302   1 C  s                30     -0.313263   6 C  s         
+     1     -0.181565   1 C  s                 2      0.172088   1 C  s         
+    12     -0.161754   2 C  px               21      0.109040   4 H  s         
+    25      0.107970   6 C  s                19      0.106638   3 H  s         
+    26     -0.105016   6 C  s                23      0.103870   5 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.683274D-01
+ Vector    7  Occ=2.000000D+00  E=-6.683310D-01
               MO Center=  3.1D-01,  4.5D-01,  3.6D-03, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.416636  10 C  s                30     -0.353213   6 C  s         
-    13      0.209824   2 C  py               41      0.175756  10 C  s         
-    40     -0.170022  10 C  s         
+    45      0.416623  10 C  s                30     -0.353223   6 C  s         
+    13      0.209833   2 C  py               41      0.175756  10 C  s         
+    40     -0.170021  10 C  s                 6     -0.127437   1 C  s         
+    25      0.118064   6 C  s                26     -0.117356   6 C  s         
+    49      0.104840  11 H  s                15      0.101699   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.292860D-01
+ Vector    8  Occ=2.000000D+00  E=-5.292902D-01
               MO Center=  4.8D-01, -3.9D-02,  1.0D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.456010   2 C  s                30     -0.289550   6 C  s         
-    45     -0.261759  10 C  s                27     -0.193008   6 C  px        
-     6     -0.171318   1 C  s         
+    15      0.456002   2 C  s                30     -0.289561   6 C  s         
+    45     -0.261750  10 C  s                27     -0.193012   6 C  px        
+     6     -0.171324   1 C  s                43     -0.141472  10 C  py        
+     3      0.135425   1 C  px               34     -0.125116   7 H  s         
+    36     -0.125230   8 H  s                10     -0.111599   2 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.732211D-01
+ Vector    9  Occ=2.000000D+00  E=-4.732265D-01
               MO Center=  2.0D-01, -3.7D-01,  3.9D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29     -0.181133   6 C  pz               28      0.167471   6 C  py        
-    12      0.165577   2 C  px               34     -0.157438   7 H  s         
+    29     -0.181140   6 C  pz               28      0.167448   6 C  py        
+    12      0.165581   2 C  px               34     -0.157430   7 H  s         
+     3     -0.147969   1 C  px               42      0.145106  10 C  px        
+    33     -0.138765   6 C  pz               16      0.136143   2 C  px        
+     6      0.130812   1 C  s                15     -0.122350   2 C  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.503747D-01
+ Vector   10  Occ=2.000000D+00  E=-4.503783D-01
               MO Center=  8.6D-02,  2.7D-01,  3.4D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.225459  10 C  py               13      0.206824   2 C  py        
-    27      0.202529   6 C  px               45     -0.199256  10 C  s         
-     4      0.184564   1 C  py               17      0.157947   2 C  py        
+    43     -0.225466  10 C  py               13      0.206825   2 C  py        
+    27      0.202523   6 C  px               45     -0.199284  10 C  s         
+     4      0.184555   1 C  py               17      0.157955   2 C  py        
+    36      0.134847   8 H  s                51     -0.135256  12 H  s         
+     8      0.130860   1 C  py               31      0.129783   6 C  px        
 
- Vector   11  Occ=2.000000D+00  E=-4.296167D-01
+ Vector   11  Occ=2.000000D+00  E=-4.296237D-01
               MO Center= -5.6D-01, -3.4D-01,  3.8D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.282602   1 C  pz                9      0.212848   1 C  pz        
-    23      0.162550   5 H  s         
+     5      0.282598   1 C  pz                9      0.212846   1 C  pz        
+    23      0.162554   5 H  s                19     -0.139340   3 H  s         
+    24      0.137280   5 H  s                42      0.137535  10 C  px        
+    12      0.130338   2 C  px               14      0.130542   2 C  pz        
+    20     -0.126781   3 H  s                28      0.117499   6 C  py        
 
- Vector   12  Occ=2.000000D+00  E=-3.874928D-01
+ Vector   12  Occ=2.000000D+00  E=-3.874987D-01
               MO Center= -2.6D-01, -6.0D-02, -7.8D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.202051  10 C  py                5      0.179574   1 C  pz        
-    29     -0.179787   6 C  pz               13     -0.177555   2 C  py        
-    33     -0.163255   6 C  pz               19     -0.161257   3 H  s         
-     4      0.158133   1 C  py        
+    43      0.202048  10 C  py                5      0.179585   1 C  pz        
+    29     -0.179785   6 C  pz               13     -0.177548   2 C  py        
+    33     -0.163257   6 C  pz               19     -0.161269   3 H  s         
+     4      0.158165   1 C  py               20     -0.148807   3 H  s         
+    50      0.147217  11 H  s                 9      0.145122   1 C  pz        
 
- Vector   13  Occ=2.000000D+00  E=-3.737407D-01
+ Vector   13  Occ=2.000000D+00  E=-3.737425D-01
               MO Center= -3.8D-01, -3.4D-01,  2.1D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.215448   1 C  px                4     -0.206671   1 C  py        
-    27      0.207454   6 C  px               21     -0.202742   4 H  s         
-    22     -0.190799   4 H  s                 7      0.173448   1 C  px        
-     8     -0.169015   1 C  py               36      0.152098   8 H  s         
-    37      0.150190   8 H  s         
+     3      0.215449   1 C  px                4     -0.206652   1 C  py        
+    27      0.207456   6 C  px               21     -0.202727   4 H  s         
+    22     -0.190781   4 H  s                 7      0.173447   1 C  px        
+     8     -0.169003   1 C  py               36      0.152103   8 H  s         
+    37      0.150195   8 H  s                23      0.148233   5 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.480661D-01
+ Vector   14  Occ=2.000000D+00  E=-3.480720D-01
               MO Center=  6.9D-02,  3.0D-01, -8.4D-03, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.215329  10 C  px                3      0.207863   1 C  px        
-    52      0.203189  12 H  s                12     -0.191888   2 C  px        
-    51      0.179890  12 H  s                46      0.172961  10 C  px        
-     4      0.169390   1 C  py                7      0.159038   1 C  px        
-    13     -0.156616   2 C  py        
+    42      0.215332  10 C  px                3      0.207852   1 C  px        
+    52      0.203178  12 H  s                12     -0.191860   2 C  px        
+    51      0.179887  12 H  s                46      0.172963  10 C  px        
+     4      0.169382   1 C  py                7      0.159025   1 C  px        
+    13     -0.156623   2 C  py               37      0.142369   8 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.345269D-01
+ Vector   15  Occ=2.000000D+00  E=-3.345283D-01
               MO Center=  3.1D-01, -1.7D-01, -9.5D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.256231   6 C  py               39     -0.209235   9 H  s         
-    32      0.197784   6 C  py               14      0.184854   2 C  pz        
-    18      0.161288   2 C  pz               12      0.150852   2 C  px        
+    28      0.256235   6 C  py               39     -0.209219   9 H  s         
+    32      0.197794   6 C  py               14      0.184849   2 C  pz        
+    18      0.161285   2 C  pz               12      0.150871   2 C  px        
+     5     -0.149771   1 C  pz               35     -0.143067   7 H  s         
+     9     -0.124543   1 C  pz               38     -0.122045   9 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-1.897580D-01
+ Vector   16  Occ=2.000000D+00  E=-1.897614D-01
               MO Center=  3.6D-01,  4.6D-01, -2.5D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.407361  10 C  pz               44      0.345983  10 C  pz        
-    18      0.268544   2 C  pz               39      0.253277   9 H  s         
-    33     -0.243801   6 C  pz               14      0.206534   2 C  pz        
-    29     -0.180721   6 C  pz               32     -0.158580   6 C  py        
+    48      0.407351  10 C  pz               44      0.345979  10 C  pz        
+    18      0.268554   2 C  pz               39      0.253268   9 H  s         
+    33     -0.243804   6 C  pz               14      0.206541   2 C  pz        
+    29     -0.180722   6 C  pz               32     -0.158590   6 C  py        
+    28     -0.147277   6 C  py               15     -0.119595   2 C  s         
 
- Vector   17  Occ=0.000000D+00  E= 4.547089D-03
+ Vector   17  Occ=0.000000D+00  E= 4.544412D-03
               MO Center=  8.9D-01, -7.1D-01, -7.3D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.014628   9 H  s                30     -0.626649   6 C  s         
-    33      0.502208   6 C  pz               32      0.290002   6 C  py        
-    29      0.270230   6 C  pz               35      0.255936   7 H  s         
-    38      0.231207   9 H  s                20      0.196786   3 H  s         
-     6     -0.193024   1 C  s                15     -0.152099   2 C  s         
+    39      1.014597   9 H  s                30     -0.626738   6 C  s         
+    33      0.502199   6 C  pz               32      0.290034   6 C  py        
+    29      0.270224   6 C  pz               35      0.256008   7 H  s         
+    38      0.231204   9 H  s                20      0.196741   3 H  s         
+     6     -0.193013   1 C  s                15     -0.152072   2 C  s         
 
- Vector   18  Occ=0.000000D+00  E= 4.058545D-02
+ Vector   18  Occ=0.000000D+00  E= 4.058453D-02
               MO Center=  3.5D-02,  3.8D-01, -1.8D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.701889   2 C  pz               48     -0.580190  10 C  pz        
-    20      0.398147   3 H  s                14      0.382962   2 C  pz        
-    39      0.292592   9 H  s                44     -0.289559  10 C  pz        
-    30      0.285176   6 C  s                45      0.255888  10 C  s         
-    35     -0.242294   7 H  s                50     -0.160931  11 H  s         
+    18      0.701906   2 C  pz               48     -0.580206  10 C  pz        
+    20      0.398180   3 H  s                14      0.382969   2 C  pz        
+    39      0.292794   9 H  s                44     -0.289562  10 C  pz        
+    30      0.285083   6 C  s                45      0.255816  10 C  s         
+    35     -0.242260   7 H  s                50     -0.160885  11 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.335228D-01
-              MO Center=  2.7D-02, -7.0D-02,  1.8D-01, r^2= 6.2D+00
+ Vector   19  Occ=0.000000D+00  E= 1.335221D-01
+              MO Center=  2.8D-02, -7.0D-02,  1.8D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.402685   1 C  s                37     -0.954689   8 H  s         
-    22     -0.869231   4 H  s                30      0.765880   6 C  s         
-    24     -0.688826   5 H  s                52     -0.648396  12 H  s         
-    31      0.553473   6 C  px               45      0.547128  10 C  s         
-    20     -0.492494   3 H  s                47      0.490174  10 C  py        
+     6      1.402708   1 C  s                37     -0.954763   8 H  s         
+    22     -0.869233   4 H  s                30      0.765899   6 C  s         
+    24     -0.688853   5 H  s                52     -0.648343  12 H  s         
+    31      0.553505   6 C  px               45      0.547032  10 C  s         
+    20     -0.492480   3 H  s                47      0.490136  10 C  py        
 
- Vector   20  Occ=0.000000D+00  E= 1.637430D-01
+ Vector   20  Occ=0.000000D+00  E= 1.637361D-01
               MO Center=  4.9D-01, -8.3D-01,  4.7D-01, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.201665   7 H  s                24      0.897147   5 H  s         
-    37     -0.839123   8 H  s                 8      0.723961   1 C  py        
-    32      0.693345   6 C  py               33     -0.696088   6 C  pz        
-    52     -0.346047  12 H  s                22     -0.338548   4 H  s         
-    20      0.307401   3 H  s                39     -0.306138   9 H  s         
+    35      1.201668   7 H  s                24      0.897289   5 H  s         
+    37     -0.839022   8 H  s                 8      0.724009   1 C  py        
+    32      0.693335   6 C  py               33     -0.696140   6 C  pz        
+    52     -0.345833  12 H  s                22     -0.338712   4 H  s         
+    20      0.307317   3 H  s                39     -0.306186   9 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.727527D-01
+ Vector   21  Occ=0.000000D+00  E= 1.727516D-01
               MO Center= -8.0D-01,  2.9D-01,  2.4D-01, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.066790   4 H  s                50      0.902360  11 H  s         
-    24     -0.865896   5 H  s                 7      0.815564   1 C  px        
-    52     -0.724266  12 H  s                46      0.698672  10 C  px        
-     8     -0.513127   1 C  py               31      0.324634   6 C  px        
-    37     -0.285608   8 H  s                16      0.273248   2 C  px        
+    22      1.066720   4 H  s                50      0.902380  11 H  s         
+    24     -0.865796   5 H  s                 7      0.815643   1 C  px        
+    52     -0.724233  12 H  s                46      0.698634  10 C  px        
+     8     -0.513002   1 C  py               31      0.324653   6 C  px        
+    37     -0.285719   8 H  s                16      0.273346   2 C  px        
 
- Vector   22  Occ=0.000000D+00  E= 1.828635D-01
-              MO Center= -1.3D-02, -8.9D-01,  1.9D-01, r^2= 5.7D+00
+ Vector   22  Occ=0.000000D+00  E= 1.828581D-01
+              MO Center= -1.2D-02, -8.9D-01,  1.9D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.750105   1 C  s                30     -1.277468   6 C  s         
-    35      1.082140   7 H  s                20     -1.005296   3 H  s         
-    37      0.732686   8 H  s                24     -0.720635   5 H  s         
-    22     -0.577611   4 H  s                33     -0.504439   6 C  pz        
-    31     -0.340546   6 C  px               16      0.296812   2 C  px        
+     6      1.750007   1 C  s                30     -1.277579   6 C  s         
+    35      1.082160   7 H  s                20     -1.005191   3 H  s         
+    37      0.732836   8 H  s                24     -0.720639   5 H  s         
+    22     -0.577692   4 H  s                33     -0.504470   6 C  pz        
+    31     -0.340600   6 C  px               16      0.296797   2 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.053273D-01
-              MO Center=  3.8D-01,  6.7D-01, -8.0D-02, r^2= 5.8D+00
+ Vector   23  Occ=0.000000D+00  E= 2.053291D-01
+              MO Center=  3.8D-01,  6.6D-01, -8.0D-02, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.569342  10 C  s                30     -1.338085   6 C  s         
-    52     -1.051057  12 H  s                50     -0.973916  11 H  s         
-    37      0.767473   8 H  s                20      0.747029   3 H  s         
-    15      0.658317   2 C  s                 6     -0.616809   1 C  s         
-    35      0.571415   7 H  s                17     -0.540051   2 C  py        
+    45      1.568715  10 C  s                30     -1.337962   6 C  s         
+    52     -1.050754  12 H  s                50     -0.973603  11 H  s         
+    37      0.767279   8 H  s                20      0.747991   3 H  s         
+    15      0.658835   2 C  s                 6     -0.616950   1 C  s         
+    35      0.571303   7 H  s                17     -0.540047   2 C  py        
 
- Vector   24  Occ=0.000000D+00  E= 2.112526D-01
+ Vector   24  Occ=0.000000D+00  E= 2.112538D-01
               MO Center= -1.0D+00, -3.4D-01, -1.5D-01, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.342165   3 H  s                 9      1.188339   1 C  pz        
-    45     -1.138532  10 C  s                24     -0.843608   5 H  s         
-    22     -0.812417   4 H  s                52      0.635885  12 H  s         
-    50      0.556218  11 H  s                15      0.537939   2 C  s         
-    18     -0.398966   2 C  pz                5      0.309835   1 C  pz        
+    20      1.341766   3 H  s                 9      1.188044   1 C  pz        
+    45     -1.139544  10 C  s                24     -0.843481   5 H  s         
+    22     -0.812317   4 H  s                52      0.636619  12 H  s         
+    50      0.556782  11 H  s                15      0.537507   2 C  s         
+    18     -0.398896   2 C  pz                5      0.309763   1 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.458623D-01
+ Vector   25  Occ=0.000000D+00  E= 2.458604D-01
               MO Center=  1.6D-02,  2.9D-01,  2.1D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.957256  11 H  s                22     -0.909545   4 H  s         
-    37      0.904428   8 H  s                 8      0.870452   1 C  py        
-    35     -0.867958   7 H  s                52     -0.830477  12 H  s         
-    32     -0.762535   6 C  py               46      0.749150  10 C  px        
-    24      0.681986   5 H  s                 6      0.599674   1 C  s         
+    50      0.957259  11 H  s                22     -0.909580   4 H  s         
+    37      0.904387   8 H  s                 8      0.870527   1 C  py        
+    35     -0.867828   7 H  s                52     -0.830467  12 H  s         
+    32     -0.762466   6 C  py               46      0.749110  10 C  px        
+    24      0.681850   5 H  s                 6      0.599958   1 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.643334D-01
+ Vector   26  Occ=0.000000D+00  E= 2.643322D-01
               MO Center= -3.8D-01, -1.9D-01,  1.6D-01, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.900123   2 C  s                 6     -1.160869   1 C  s         
-     7     -1.149407   1 C  px               31      0.945950   6 C  px        
-    30     -0.902749   6 C  s                45     -0.793750  10 C  s         
-    50      0.737823  11 H  s                17     -0.622396   2 C  py        
-    46      0.524879  10 C  px                8     -0.474839   1 C  py        
+    15      2.900060   2 C  s                 6     -1.160737   1 C  s         
+     7     -1.149374   1 C  px               31      0.945961   6 C  px        
+    30     -0.902817   6 C  s                45     -0.793828  10 C  s         
+    50      0.738037  11 H  s                17     -0.622407   2 C  py        
+    46      0.524969  10 C  px                8     -0.474748   1 C  py        
 
- Vector   27  Occ=0.000000D+00  E= 3.633351D-01
+ Vector   27  Occ=0.000000D+00  E= 3.633339D-01
               MO Center=  4.8D-01, -4.6D-03,  2.4D-02, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.609448   2 C  px               30     -1.824242   6 C  s         
-    15      1.470434   2 C  s                46     -1.344539  10 C  px        
-    31      1.283607   6 C  px               32     -1.289601   6 C  py        
-     6      1.048207   1 C  s                52      0.987659  12 H  s         
-    50     -0.961343  11 H  s                 7      0.899137   1 C  px        
+    16      2.609447   2 C  px               30     -1.824224   6 C  s         
+    15      1.470308   2 C  s                46     -1.344622  10 C  px        
+    31      1.283605   6 C  px               32     -1.289545   6 C  py        
+     6      1.048226   1 C  s                52      0.987757  12 H  s         
+    50     -0.961429  11 H  s                 7      0.899137   1 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 4.337672D-01
+ Vector   28  Occ=0.000000D+00  E= 4.337721D-01
               MO Center=  1.8D-01,  9.4D-01, -1.5D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.078417   2 C  py               45     -2.721642  10 C  s         
-    47      2.672109  10 C  py               15      1.840835   2 C  s         
-    31     -1.259177   6 C  px               37      0.794351   8 H  s         
-    30      0.778623   6 C  s                 7      0.726120   1 C  px        
-    18     -0.600877   2 C  pz               22      0.584420   4 H  s         
+    17      3.078469   2 C  py               45     -2.721719  10 C  s         
+    47      2.672202  10 C  py               15      1.840994   2 C  s         
+    31     -1.259111   6 C  px               37      0.794323   8 H  s         
+    30      0.778552   6 C  s                 7      0.726151   1 C  px        
+    18     -0.600810   2 C  pz               22      0.584425   4 H  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.442084D-01
+ Vector   29  Occ=0.000000D+00  E= 6.442059D-01
               MO Center= -1.6D-01, -6.0D-01,  1.1D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.584354   6 C  px                7     -0.501561   1 C  px        
-    27     -0.499165   6 C  px                8      0.493977   1 C  py        
-     3      0.417982   1 C  px               21     -0.390568   4 H  s         
-     4     -0.325689   1 C  py               43      0.311557  10 C  py        
-    23      0.290867   5 H  s                36     -0.284498   8 H  s         
+    31      0.584346   6 C  px                7     -0.501517   1 C  px        
+    27     -0.499176   6 C  px                8      0.494008   1 C  py        
+     3      0.417978   1 C  px               21     -0.390560   4 H  s         
+     4     -0.325703   1 C  py               43      0.311541  10 C  py        
+    23      0.290873   5 H  s                36     -0.284496   8 H  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.773380D-01
+              MO Center= -4.2D-01, -2.1D-01, -7.3D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.668559   1 C  px               32     -0.612795   6 C  py        
+     9     -0.523325   1 C  pz               46     -0.522609  10 C  px        
+     3     -0.477474   1 C  px               17      0.471667   2 C  py        
+     8      0.450360   1 C  py               28      0.418841   6 C  py        
+     4     -0.366621   1 C  py               39      0.354554   9 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.180544D-01
+              MO Center= -4.1D-01, -2.3D-01,  2.1D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.746735   1 C  px                9      0.597516   1 C  pz        
+     8      0.514304   1 C  py               17      0.482351   2 C  py        
+    15     -0.451541   2 C  s                 3     -0.438003   1 C  px        
+    14     -0.383069   2 C  pz               44     -0.381245  10 C  pz        
+    19      0.359784   3 H  s                 4     -0.344984   1 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.397924D-01
+              MO Center=  3.4D-01, -2.9D-01,  3.7D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.696166   6 C  px                9      0.671147   1 C  pz        
+    32     -0.498362   6 C  py               28      0.484269   6 C  py        
+    17     -0.477688   2 C  py               27     -0.427416   6 C  px        
+    15      0.386229   2 C  s                 5     -0.372722   1 C  pz        
+    14     -0.338258   2 C  pz               43     -0.337169  10 C  py        
+
+ Vector   33  Occ=0.000000D+00  E= 7.744491D-01
+              MO Center=  6.8D-01, -2.7D-01, -3.3D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.089381   9 H  s                38     -0.645877   9 H  s         
+    18      0.642004   2 C  pz               33      0.628093   6 C  pz        
+     8     -0.572931   1 C  py               17      0.507157   2 C  py        
+    46      0.487732  10 C  px               14     -0.439324   2 C  pz        
+     9     -0.428007   1 C  pz               29     -0.406544   6 C  pz        
+
+ Vector   34  Occ=0.000000D+00  E= 7.924162D-01
+              MO Center=  6.4D-01,  1.6D-01, -7.1D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.995011   6 C  pz               17     -0.877969   2 C  py        
+    48      0.753248  10 C  pz               29     -0.633972   6 C  pz        
+    44     -0.552451  10 C  pz               18     -0.518911   2 C  pz        
+    45      0.492338  10 C  s                31      0.474005   6 C  px        
+    15      0.361195   2 C  s                43     -0.343749  10 C  py        
+
+ Vector   35  Occ=0.000000D+00  E= 8.017330D-01
+              MO Center=  1.6D-01,  4.0D-01, -3.9D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.043309   2 C  py               44     -0.731599  10 C  pz        
+    45     -0.683690  10 C  s                48      0.584691  10 C  pz        
+     8     -0.540180   1 C  py                9     -0.524008   1 C  pz        
+    33     -0.438625   6 C  pz               43      0.345467  10 C  py        
+    32     -0.341026   6 C  py               29      0.336563   6 C  pz        
+
+ Vector   36  Occ=0.000000D+00  E= 8.589525D-01
+              MO Center= -1.8D-02,  1.6D-01,  1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.275423   2 C  px               31      0.822052   6 C  px        
+    12     -0.660910   2 C  px                7      0.602970   1 C  px        
+    17     -0.559468   2 C  py               49      0.483704  11 H  s         
+     8      0.450288   1 C  py               30     -0.424602   6 C  s         
+    47     -0.385934  10 C  py               39     -0.370413   9 H  s         
+
+ Vector   37  Occ=0.000000D+00  E= 8.702129D-01
+              MO Center=  6.3D-02,  8.0D-01, -3.2D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.819360  10 C  py               16      0.810568   2 C  px        
+    51     -0.598145  12 H  s                 7      0.549747   1 C  px        
+    13     -0.519904   2 C  py               43     -0.494278  10 C  py        
+    17      0.479420   2 C  py                8      0.452766   1 C  py        
+    12     -0.407249   2 C  px               49     -0.406697  11 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.079195D-01
+              MO Center= -1.8D-01, -4.2D-01, -3.1D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.155845   2 C  py                9      1.130966   1 C  pz        
+    18     -1.099777   2 C  pz               16     -0.887074   2 C  px        
+    45     -0.832368  10 C  s                 8     -0.818575   1 C  py        
+    30      0.740071   6 C  s                33      0.703058   6 C  pz        
+    24     -0.680339   5 H  s                35     -0.626251   7 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.736261D-01
+              MO Center=  4.8D-01, -9.3D-02, -1.7D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.047674   2 C  py               37      0.862935   8 H  s         
+    45     -0.843485  10 C  s                32     -0.834053   6 C  py        
+    46     -0.720077  10 C  px                6      0.696955   1 C  s         
+    18     -0.685244   2 C  pz               39     -0.637371   9 H  s         
+    16      0.621314   2 C  px               33      0.602992   6 C  pz        
+
+ Vector   40  Occ=0.000000D+00  E= 9.990431D-01
+              MO Center= -2.4D-01, -4.5D-01,  1.4D-03, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.353177   1 C  py               16      1.055519   2 C  px        
+    32     -0.984097   6 C  py               22     -0.907138   4 H  s         
+    30     -0.813579   6 C  s                20      0.723654   3 H  s         
+    37      0.710396   8 H  s                35     -0.658113   7 H  s         
+     7     -0.606247   1 C  px                4     -0.600628   1 C  py        
+
+ Vector   41  Occ=0.000000D+00  E= 1.035318D+00
+              MO Center=  1.3D-01, -3.7D-01,  1.6D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.951591   7 H  s                46      0.917927  10 C  px        
+    16     -0.768350   2 C  px               32      0.716962   6 C  py        
+    20      0.662043   3 H  s                17     -0.642005   2 C  py        
+    50      0.637339  11 H  s                34     -0.603075   7 H  s         
+     6     -0.597694   1 C  s                18     -0.593442   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.064585D+00
+              MO Center= -4.4D-01, -1.4D-01,  6.2D-02, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.288762  10 C  px               24      1.052287   5 H  s         
+    52     -0.936558  12 H  s                50      0.914731  11 H  s         
+    20     -0.774426   3 H  s                35     -0.648241   7 H  s         
+    42     -0.625309  10 C  px                9     -0.612286   1 C  pz        
+    19      0.555820   3 H  s                37      0.553009   8 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.084316D+00
+              MO Center= -2.1D-01,  1.1D-01, -7.6D-02, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.054085  10 C  px               52     -1.044949  12 H  s         
+    20      0.785524   3 H  s                50      0.772499  11 H  s         
+    23      0.632590   5 H  s                24     -0.632603   5 H  s         
+    37      0.604464   8 H  s                42     -0.597606  10 C  px        
+    19     -0.491419   3 H  s                51      0.472857  12 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.093567D+00
+              MO Center= -1.0D+00, -3.1D-01,  1.2D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      0.929912   4 H  s                22     -0.824234   4 H  s         
+    46     -0.675335  10 C  px               32      0.497289   6 C  py        
+    23     -0.487670   5 H  s                20      0.428137   3 H  s         
+    19     -0.373862   3 H  s                24      0.361931   5 H  s         
+    30      0.363640   6 C  s                16     -0.343545   2 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.138293D+00
+              MO Center=  7.8D-01, -3.2D-01,  2.0D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31     -1.352821   6 C  px               17      1.257597   2 C  py        
+    16     -1.068818   2 C  px               37      1.011978   8 H  s         
+    47      0.984654  10 C  py               35      0.911327   7 H  s         
+    34     -0.568430   7 H  s                18     -0.538693   2 C  pz        
+    32      0.537586   6 C  py               36     -0.533258   8 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.142168D+00
+              MO Center= -5.3D-01,  4.6D-02,  9.6D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.003755  10 C  py               22      0.985939   4 H  s         
+     7      0.856115   1 C  px               50     -0.822669  11 H  s         
+    52     -0.588727  12 H  s                21     -0.567628   4 H  s         
+    32      0.559652   6 C  py               24      0.547807   5 H  s         
+    43     -0.536398  10 C  py                3     -0.486322   1 C  px        
+
+ Vector   47  Occ=0.000000D+00  E= 1.215677D+00
+              MO Center=  5.3D-01, -1.5D-01, -1.9D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.366967   2 C  py               45     -1.968091  10 C  s         
+    47      1.198463  10 C  py               32     -0.986362   6 C  py        
+     6      0.962721   1 C  s                30      0.947794   6 C  s         
+    15      0.914380   2 C  s                31     -0.769319   6 C  px        
+    13     -0.734971   2 C  py               16      0.682535   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.469940D+00
+              MO Center= -1.2D-01,  3.4D-01, -1.6D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.742624   2 C  px               30     -1.871048   6 C  s         
+    45     -1.870105  10 C  s                46     -1.563825  10 C  px        
+    17      0.870875   2 C  py               41      0.860251  10 C  s         
+    52      0.783005  12 H  s                11      0.707298   2 C  s         
+     2      0.661131   1 C  s                 7      0.649059   1 C  px        
+
+ Vector   49  Occ=0.000000D+00  E= 1.508635D+00
+              MO Center=  5.6D-03,  8.3D-01, -1.7D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      3.075757   2 C  px               45      2.365435  10 C  s         
+    46     -1.962196  10 C  px                6      1.745014   1 C  s         
+    30     -1.664181   6 C  s                17     -1.170952   2 C  py        
+    41     -1.113375  10 C  s                50     -0.996302  11 H  s         
+    31      0.590242   6 C  px               12     -0.570170   2 C  px        
+
+ Vector   50  Occ=0.000000D+00  E= 1.710018D+00
+              MO Center=  8.9D-01, -3.1D-01,  1.7D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.821533   6 C  s                15     -2.064318   2 C  s         
+    26     -1.726647   6 C  s                 6      1.375566   1 C  s         
+    45     -1.010872  10 C  s                17      0.915246   2 C  py        
+    32      0.768269   6 C  py               37     -0.671204   8 H  s         
+    41      0.610161  10 C  s                31     -0.578851   6 C  px        
+
+ Vector   51  Occ=0.000000D+00  E= 1.850264D+00
+              MO Center= -1.5D-01,  1.6D-01, -3.8D-02, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45     -3.450329  10 C  s                15      3.392544   2 C  s         
+     6      2.928266   1 C  s                30     -2.171704   6 C  s         
+    16      2.124947   2 C  px               17      1.369411   2 C  py        
+     2     -1.200572   1 C  s                11     -1.196008   2 C  s         
+    47      1.159009  10 C  py               41      1.041820  10 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.054883D+00
+              MO Center= -4.5D-01, -3.9D-01, -5.4D-02, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.214923   1 C  s                15     -3.829461   2 C  s         
+    45      1.547748  10 C  s                 2     -1.497146   1 C  s         
+    11      1.398271   2 C  s                16      1.268645   2 C  px        
+     7      0.793716   1 C  px               30     -0.737298   6 C  s         
+    26      0.640445   6 C  s                47     -0.613505  10 C  py        
 
 
  center of mass
  --------------
- x =   0.05784508 y =  -0.05271900 z =   0.03011111
+ x =   0.05784207 y =  -0.05272025 z =   0.03009428
 
  moments of inertia (a.u.)
  ------------------
-         188.793885005919         -11.258222205536           4.547617318018
-         -11.258222205536         214.259503122496          26.043683439103
-           4.547617318018          26.043683439103         366.826701828956
+         188.793315611363         -11.258822921874           4.548103740351
+         -11.258822921874         214.257226471979          26.041963009994
+           4.548103740351          26.041963009994         366.824978589839
 
      Multipole analysis of the density
      ---------------------------------
@@ -21939,19 +33358,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.026032     -0.727611     -0.727611      1.429191
-     1   0 1 0     -0.346174      1.073173      1.073173     -2.492520
-     1   0 0 1      0.092072     -0.329482     -0.329482      0.751035
+     1   1 0 0     -0.026091     -0.727603     -0.727603      1.429115
+     1   0 1 0     -0.345985      1.073283      1.073283     -2.492551
+     1   0 0 1      0.092028     -0.329289     -0.329289      0.750606
 
-     2   2 0 0    -18.948002    -73.350585    -73.350585    127.753168
-     2   1 1 0      0.410169     -3.896554     -3.896554      8.203278
-     2   1 0 1      0.241254      1.788116      1.788116     -3.334979
-     2   0 2 0    -20.609038    -65.013972    -65.013972    109.418905
-     2   0 1 1     -0.429873      7.687862      7.687862    -15.805597
-     2   0 0 2    -20.541102    -18.398993    -18.398993     16.256883
+     2   2 0 0    -18.947893    -73.350028    -73.350028    127.752163
+     2   1 1 0      0.410331     -3.896662     -3.896662      8.203655
+     2   1 0 1      0.241301      1.788224      1.788224     -3.335147
+     2   0 2 0    -20.608643    -65.013652    -65.013652    109.418661
+     2   0 1 1     -0.430000      7.687378      7.687378    -15.804755
+     2   0 0 2    -20.540869    -18.398755    -18.398755     16.256642
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -21972,28 +33452,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.378787  -1.337296   0.268175   -0.001804  -0.003881  -0.007059
-   2 C       0.102838   0.070104   0.078141    0.042541  -0.056217  -0.028642
-   3 H      -2.816664  -2.276884  -1.492164    0.001233   0.005932   0.009900
-   4 H      -3.913328  -0.059628   0.695444    0.005821  -0.006803  -0.001110
-   5 H      -2.318688  -2.770634   1.727707   -0.001282   0.006483  -0.007032
-   6 C       2.375225  -1.361797   0.223617   -0.015352   0.007126   0.071175
-   7 H       2.472390  -2.796922   1.691342    0.003867   0.018618   0.018133
-   8 H       4.117466  -0.276013   0.121962    0.001580  -0.003031  -0.002032
-   9 H       1.409181  -1.120815  -2.366176   -0.050925   0.053179  -0.045893
-  10 C       0.203522   2.554483  -0.413511    0.002037  -0.014880  -0.021000
-  11 H      -1.363679   3.769405  -0.024613    0.013420  -0.004991   0.013167
-  12 H       2.025726   3.486010  -0.541006   -0.001137  -0.001535   0.000392
+   1 C      -2.378781  -1.337298   0.268156   -0.001801  -0.003883  -0.007062
+   2 C       0.102824   0.070107   0.078088    0.042534  -0.056209  -0.028649
+   3 H      -2.816662  -2.276892  -1.492162    0.001235   0.005935   0.009904
+   4 H      -3.913317  -0.059631   0.695439    0.005821  -0.006803  -0.001110
+   5 H      -2.318680  -2.770625   1.727713   -0.001284   0.006482  -0.007030
+   6 C       2.375205  -1.361806   0.223575   -0.015359   0.007132   0.071160
+   7 H       2.472391  -2.796888   1.691402    0.003869   0.018610   0.018141
+   8 H       4.117464  -0.276014   0.121955    0.001585  -0.003029  -0.002030
+   9 H       1.409166  -1.120804  -2.366163   -0.050922   0.053179  -0.045889
+  10 C       0.203536   2.554484  -0.413481    0.002040  -0.014884  -0.020995
+  11 H      -1.363660   3.769381  -0.024608    0.013425  -0.004994   0.013167
+  12 H       2.025718   3.485998  -0.540996   -0.001142  -0.001536   0.000392
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     4
- neb: final energy  -156.24871023784297     
+ neb: final energy  -156.24870967231755     
  neb: running bead                     5
 
                                  NWChem DFT Module
@@ -22003,6 +33483,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -22019,9 +33509,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -22050,7 +33540,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -22062,318 +33552,572 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    141.8
-   Time prior to 1st pass:    141.8
+   Time after variat. SCF:     25.4
+   Time prior to 1st pass:     25.4
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215619
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.963D+05 #integrals = 8.907D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1151002
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.1886827158 -2.78D+02  3.60D-04  2.97D-04   142.5
- d= 0,ls=0.0,diis     2   -156.1887254561 -4.27D-05  3.04D-04  4.39D-05   142.8
- d= 0,ls=0.0,diis     3   -156.1887079561  1.75D-05  2.60D-04  1.54D-04   143.1
- d= 0,ls=0.0,diis     4   -156.1887307601 -2.28D-05  5.34D-05  5.87D-06   143.4
- d= 0,ls=0.0,diis     5   -156.1887317276 -9.67D-07  9.54D-06  1.21D-07   143.7
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.1887317425 -1.49D-08  2.62D-06  2.09D-08   144.0
- d= 0,ls=0.0,diis     7   -156.1887317454 -2.89D-09  4.21D-06  3.99D-09   144.3
+ d= 0,ls=0.0,diis     1   -156.1886818492 -2.78D+02  3.60D-04  2.97D-04    25.5
+ d= 0,ls=0.0,diis     2   -156.1887244971 -4.26D-05  3.02D-04  4.39D-05    25.5
+ d= 0,ls=0.0,diis     3   -156.1887072433  1.73D-05  2.59D-04  1.52D-04    25.5
+ d= 0,ls=0.0,diis     4   -156.1887297604 -2.25D-05  5.40D-05  6.06D-06    25.6
+ d= 0,ls=0.0,diis     5   -156.1887307579 -9.97D-07  9.51D-06  1.19D-07    25.6
 
 
-         Total DFT energy =     -156.188731745437
-      One electron energy =     -448.606666284761
-           Coulomb energy =      195.540266715466
-    Exchange-Corr. energy =      -24.562750348974
- Nuclear repulsion energy =      121.440418172832
+         Total DFT energy =     -156.188730757859
+      One electron energy =     -448.605902045321
+           Coulomb energy =      195.539345535755
+    Exchange-Corr. energy =      -24.562714199263
+ Nuclear repulsion energy =      121.440539950970
 
- Numeric. integr. density =       31.999993815918
+ Numeric. integr. density =       31.999993801520
 
-     Total iterative time =      2.6s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.007369D+01
+ Vector    1  Occ=2.000000D+00  E=-1.015846D+01
+              MO Center=  7.7D-02, -3.0D-03,  3.9D-02, r^2= 2.9D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.986526   2 C  s                11      0.114705   2 C  s         
+    15     -0.109856   2 C  s                45      0.031505  10 C  s         
+    30      0.027893   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011965D+01
+              MO Center= -1.2D+00, -7.3D-01,  1.5D-01, r^2= 2.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.971293   1 C  s                25     -0.171701   6 C  s         
+     2      0.111428   1 C  s                 6     -0.095916   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011843D+01
+              MO Center=  1.2D+00, -7.2D-01,  2.1D-01, r^2= 2.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.970622   6 C  s                 1      0.171289   1 C  s         
+    26      0.106147   6 C  s                30     -0.077842   6 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.007366D+01
               MO Center=  1.2D-01,  1.3D+00, -3.0D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985577  10 C  s         
+    40      0.985577  10 C  s                41      0.107485  10 C  s         
+    45     -0.081649  10 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.399751D-01
+ Vector    5  Occ=2.000000D+00  E=-8.399763D-01
               MO Center=  1.5D-01, -9.8D-02, -2.8D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.449559   2 C  s                 6      0.193312   1 C  s         
-    10     -0.176824   2 C  s                30      0.176729   6 C  s         
-    11      0.169969   2 C  s         
+    15      0.449555   2 C  s                 6      0.193311   1 C  s         
+    10     -0.176823   2 C  s                30      0.176765   6 C  s         
+    11      0.169966   2 C  s                45      0.125299  10 C  s         
+    26      0.108354   6 C  s                25     -0.103467   6 C  s         
+    41      0.092870  10 C  s                 2      0.090652   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.056229D-01
-              MO Center= -6.8D-01, -5.5D-01,  1.1D-01, r^2= 2.3D+00
+ Vector    6  Occ=2.000000D+00  E=-7.056250D-01
+              MO Center= -6.7D-01, -5.5D-01,  1.1D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.558347   1 C  s                30     -0.235163   6 C  s         
-     1     -0.184943   1 C  s                 2      0.175843   1 C  s         
-    12     -0.163044   2 C  px        
+     6      0.558334   1 C  s                30     -0.235248   6 C  s         
+     1     -0.184940   1 C  s                 2      0.175840   1 C  s         
+    12     -0.163059   2 C  px               19      0.110898   3 H  s         
+    21      0.110293   4 H  s                23      0.107778   5 H  s         
+    45     -0.106359  10 C  s                25      0.089985   6 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.637763D-01
-              MO Center=  4.5D-01,  3.2D-01,  4.0D-02, r^2= 2.3D+00
+ Vector    7  Occ=2.000000D+00  E=-6.637724D-01
+              MO Center=  4.4D-01,  3.2D-01,  4.0D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.398311  10 C  s                30      0.383472   6 C  s         
-    13     -0.209050   2 C  py               41     -0.163306  10 C  s         
-    40      0.160212  10 C  s         
+    45     -0.398302  10 C  s                30      0.383448   6 C  s         
+    13     -0.209053   2 C  py               41     -0.163313  10 C  s         
+    40      0.160220  10 C  s                26      0.137285   6 C  s         
+    25     -0.135974   6 C  s                49     -0.101658  11 H  s         
+    34      0.100932   7 H  s                51     -0.084750  12 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.311505D-01
-              MO Center=  4.4D-01,  8.6D-03,  9.5D-02, r^2= 3.5D+00
+ Vector    8  Occ=2.000000D+00  E=-5.311552D-01
+              MO Center=  4.4D-01,  8.5D-03,  9.5D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.477487   2 C  s                30     -0.312418   6 C  s         
-    45     -0.294152  10 C  s                 6     -0.168645   1 C  s         
-    27     -0.168751   6 C  px        
+    15      0.477463   2 C  s                30     -0.312401   6 C  s         
+    45     -0.294150  10 C  s                 6     -0.168646   1 C  s         
+    27     -0.168789   6 C  px                3      0.136533   1 C  px        
+    43     -0.136357  10 C  py               36     -0.121418   8 H  s         
+    34     -0.120049   7 H  s                10     -0.106601   2 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.761791D-01
-              MO Center= -3.1D-03, -3.0D-01, -8.5D-04, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.761826D-01
+              MO Center= -3.0D-03, -3.1D-01, -8.0D-04, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.174020   2 C  px                3      0.163920   1 C  px        
-    16     -0.160206   2 C  px        
+    12     -0.174009   2 C  px                3      0.163929   1 C  px        
+    16     -0.160192   2 C  px               28     -0.146321   6 C  py        
+    29      0.145666   6 C  pz               42     -0.141063  10 C  px        
+    14      0.137969   2 C  pz                6     -0.136758   1 C  s         
+    19     -0.133160   3 H  s                34      0.128465   7 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.500217D-01
-              MO Center=  1.2D-02,  7.6D-02,  8.7D-02, r^2= 3.4D+00
+ Vector   10  Occ=2.000000D+00  E=-4.500199D-01
+              MO Center=  1.1D-02,  7.6D-02,  8.7D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.210489   1 C  py               27      0.202171   6 C  px        
-    45     -0.191020  10 C  s                43     -0.189558  10 C  py        
-    13      0.184779   2 C  py        
+     4      0.210519   1 C  py               27      0.202172   6 C  px        
+    45     -0.191037  10 C  s                43     -0.189527  10 C  py        
+    13      0.184725   2 C  py                8      0.148017   1 C  py        
+    17      0.148638   2 C  py               51     -0.135249  12 H  s         
+    23     -0.130608   5 H  s                36      0.125999   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.346617D-01
+ Vector   11  Occ=2.000000D+00  E=-4.346623D-01
               MO Center= -5.9D-01, -4.2D-01,  4.3D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.287050   1 C  pz                9      0.219360   1 C  pz        
-    19     -0.158489   3 H  s         
+     5      0.287041   1 C  pz                9      0.219352   1 C  pz        
+    19     -0.158498   3 H  s                28      0.148991   6 C  py        
+    20     -0.141900   3 H  s                14      0.126209   2 C  pz        
+    23      0.124991   5 H  s                12      0.121973   2 C  px        
+    18      0.102756   2 C  pz               43     -0.101668  10 C  py        
 
- Vector   12  Occ=2.000000D+00  E=-3.788530D-01
+ Vector   12  Occ=2.000000D+00  E=-3.788491D-01
               MO Center= -6.7D-01, -1.9D-01,  1.7D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.250818   1 C  py               13     -0.218572   2 C  py        
-    43      0.215683  10 C  py                8      0.204171   1 C  py        
-    21      0.201952   4 H  s                22      0.196551   4 H  s         
-    27     -0.165134   6 C  px               17     -0.150914   2 C  py        
+     4      0.250802   1 C  py               13     -0.218510   2 C  py        
+    43      0.215629  10 C  py                8      0.204160   1 C  py        
+    21      0.201978   4 H  s                22      0.196573   4 H  s         
+    27     -0.165218   6 C  px               17     -0.150884   2 C  py        
+     3     -0.145503   1 C  px               23     -0.144565   5 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.704496D-01
+ Vector   13  Occ=2.000000D+00  E=-3.704549D-01
               MO Center=  4.8D-01, -1.1D-01,  9.7D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.175906  10 C  px               36     -0.170811   8 H  s         
-    29      0.167871   6 C  pz               37     -0.159560   8 H  s         
-    27     -0.158497   6 C  px               34      0.157185   7 H  s         
-     3     -0.152239   1 C  px               28     -0.150657   6 C  py        
+    42      0.175838  10 C  px               36     -0.170803   8 H  s         
+    29      0.167889   6 C  pz               37     -0.159551   8 H  s         
+    27     -0.158455   6 C  px               34      0.157202   7 H  s         
+     3     -0.152271   1 C  px               28     -0.150659   6 C  py        
+    33      0.146157   6 C  pz               35      0.140780   7 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.506883D-01
+ Vector   14  Occ=2.000000D+00  E=-3.506916D-01
               MO Center=  1.3D-01, -4.1D-01, -1.4D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39     -0.252924   9 H  s                28      0.230128   6 C  py        
-    14      0.213600   2 C  pz                5     -0.198149   1 C  pz        
-    18      0.193605   2 C  pz               32      0.176978   6 C  py        
-     9     -0.169864   1 C  pz               38     -0.159994   9 H  s         
+    39     -0.252995   9 H  s                28      0.230123   6 C  py        
+    14      0.213654   2 C  pz                5     -0.198200   1 C  pz        
+    18      0.193659   2 C  pz               32      0.177006   6 C  py        
+     9     -0.169910   1 C  pz               38     -0.160059   9 H  s         
+    19      0.145955   3 H  s                35     -0.138574   7 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.485215D-01
-              MO Center=  7.0D-02,  6.5D-01, -9.2D-02, r^2= 3.0D+00
+ Vector   15  Occ=2.000000D+00  E=-3.485154D-01
+              MO Center=  6.9D-02,  6.5D-01, -9.2D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.267539  10 C  px               52      0.221331  12 H  s         
-    46      0.214645  10 C  px               12     -0.212457   2 C  px        
-    51      0.203695  12 H  s                 3      0.195516   1 C  px        
-     4      0.155280   1 C  py                7      0.152710   1 C  px        
-    49     -0.150797  11 H  s         
+    42      0.267661  10 C  px               52      0.221391  12 H  s         
+    46      0.214724  10 C  px               12     -0.212501   2 C  px        
+    51      0.203769  12 H  s                 3      0.195411   1 C  px        
+     4      0.155339   1 C  py                7      0.152623   1 C  px        
+    49     -0.150906  11 H  s                50     -0.139869  11 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-1.567656D-01
+ Vector   16  Occ=2.000000D+00  E=-1.567597D-01
               MO Center=  5.7D-01,  3.6D-01, -2.2D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.456386  10 C  pz               33     -0.368033   6 C  pz        
-    44      0.348344  10 C  pz               29     -0.241181   6 C  pz        
-    32     -0.214787   6 C  py               28     -0.188696   6 C  py        
-    39      0.179013   9 H  s                18      0.160954   2 C  pz        
+    48      0.456362  10 C  pz               33     -0.368063   6 C  pz        
+    44      0.348327  10 C  pz               29     -0.241198   6 C  pz        
+    32     -0.214812   6 C  py               28     -0.188706   6 C  py        
+    39      0.178947   9 H  s                18      0.160997   2 C  pz        
+    30      0.110217   6 C  s                14      0.099033   2 C  pz        
 
- Vector   17  Occ=0.000000D+00  E=-5.035290D-02
+ Vector   17  Occ=0.000000D+00  E=-5.035900D-02
               MO Center=  7.3D-01, -3.9D-01, -7.7D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.896795   9 H  s                33      0.385493   6 C  pz        
-    30     -0.354864   6 C  s                38      0.271422   9 H  s         
-    29      0.263863   6 C  pz               32      0.195600   6 C  py        
-    18      0.186368   2 C  pz               45     -0.186116  10 C  s         
-    20      0.159203   3 H  s                15     -0.157822   2 C  s         
+    39      0.896789   9 H  s                33      0.385461   6 C  pz        
+    30     -0.354874   6 C  s                38      0.271427   9 H  s         
+    29      0.263851   6 C  pz               32      0.195607   6 C  py        
+    18      0.186343   2 C  pz               45     -0.186128  10 C  s         
+    20      0.159187   3 H  s                15     -0.157825   2 C  s         
 
- Vector   18  Occ=0.000000D+00  E= 3.247285D-02
+ Vector   18  Occ=0.000000D+00  E= 3.247686D-02
               MO Center=  1.1D-01,  1.8D-01, -2.6D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.744764   2 C  pz               48     -0.482084  10 C  pz        
-    20      0.419232   3 H  s                39      0.402217   9 H  s         
+    18      0.744771   2 C  pz               48     -0.482100  10 C  pz        
+    20      0.419243   3 H  s                39      0.402305   9 H  s         
     14      0.389604   2 C  pz               30      0.296624   6 C  s         
-    45      0.286196  10 C  s                15     -0.279549   2 C  s         
-    44     -0.241076  10 C  pz               33     -0.219663   6 C  pz        
+    45      0.286151  10 C  s                15     -0.279610   2 C  s         
+    44     -0.241083  10 C  pz               33     -0.219605   6 C  pz        
 
- Vector   19  Occ=0.000000D+00  E= 1.331968D-01
+ Vector   19  Occ=0.000000D+00  E= 1.331975D-01
               MO Center= -2.7D-01, -3.0D-01,  2.8D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.551968   1 C  s                24     -0.879333   5 H  s         
-    22     -0.863401   4 H  s                37     -0.773421   8 H  s         
-    30      0.699050   6 C  s                52     -0.616915  12 H  s         
-    20     -0.562488   3 H  s                45      0.520131  10 C  s         
-    31      0.494226   6 C  px               35     -0.473143   7 H  s         
+     6      1.551918   1 C  s                24     -0.879429   5 H  s         
+    22     -0.863283   4 H  s                37     -0.773551   8 H  s         
+    30      0.699248   6 C  s                52     -0.616789  12 H  s         
+    20     -0.562453   3 H  s                45      0.519973  10 C  s         
+    31      0.494287   6 C  px               35     -0.473308   7 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.650630D-01
+ Vector   20  Occ=0.000000D+00  E= 1.650570D-01
               MO Center=  1.0D-01, -7.8D-01,  5.1D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.018332   7 H  s                24      0.995157   5 H  s         
-     8      0.901603   1 C  py               37     -0.833498   8 H  s         
-    22     -0.713766   4 H  s                32      0.663361   6 C  py        
-    33     -0.513240   6 C  pz               15     -0.301011   2 C  s         
-    52     -0.294756  12 H  s                31      0.256149   6 C  px        
+    35      1.018422   7 H  s                24      0.995029   5 H  s         
+     8      0.901500   1 C  py               37     -0.833630   8 H  s         
+    22     -0.713773   4 H  s                32      0.663438   6 C  py        
+    33     -0.513288   6 C  pz               15     -0.300982   2 C  s         
+    52     -0.294709  12 H  s                31      0.256199   6 C  px        
 
- Vector   21  Occ=0.000000D+00  E= 1.713375D-01
+ Vector   21  Occ=0.000000D+00  E= 1.713455D-01
               MO Center= -5.6D-01,  3.1D-01,  1.8D-01, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.014086   4 H  s                 7      0.889256   1 C  px        
-    50      0.868092  11 H  s                52     -0.779606  12 H  s         
-    46      0.699497  10 C  px               24     -0.683818   5 H  s         
-    37     -0.449105   8 H  s                 8     -0.358587   1 C  py        
-    15     -0.350431   2 C  s                31      0.350535   6 C  px        
+    22      1.014240   4 H  s                 7      0.889329   1 C  px        
+    50      0.867978  11 H  s                52     -0.779468  12 H  s         
+    46      0.699381  10 C  px               24     -0.683816   5 H  s         
+    37     -0.449244   8 H  s                 8     -0.358629   1 C  py        
+    15     -0.350426   2 C  s                31      0.350588   6 C  px        
 
- Vector   22  Occ=0.000000D+00  E= 1.844352D-01
-              MO Center= -1.1D-01, -7.1D-01,  1.5D-02, r^2= 5.9D+00
+ Vector   22  Occ=0.000000D+00  E= 1.844324D-01
+              MO Center= -1.1D-01, -7.1D-01,  1.6D-02, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.797020   1 C  s                20     -1.138417   3 H  s         
-    30     -1.130828   6 C  s                35      0.949376   7 H  s         
-    37      0.695279   8 H  s                24     -0.587174   5 H  s         
-    15     -0.526421   2 C  s                45     -0.482184  10 C  s         
-    50      0.459713  11 H  s                22     -0.456930   4 H  s         
+     6      1.797005   1 C  s                20     -1.138230   3 H  s         
+    30     -1.131316   6 C  s                35      0.949657   7 H  s         
+    37      0.695524   8 H  s                24     -0.587420   5 H  s         
+    15     -0.526256   2 C  s                45     -0.481676  10 C  s         
+    50      0.459356  11 H  s                22     -0.456905   4 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.062555D-01
+ Vector   23  Occ=0.000000D+00  E= 2.062550D-01
               MO Center= -3.5D-01, -7.4D-01, -2.6D-02, r^2= 5.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -1.391152   6 C  s                20      1.278047   3 H  s         
-     9      1.086906   1 C  pz               15      0.815250   2 C  s         
-    37      0.712096   8 H  s                24     -0.706175   5 H  s         
-    35      0.707002   7 H  s                22     -0.647296   4 H  s         
-    45      0.403521  10 C  s                50     -0.348323  11 H  s         
+    30     -1.390829   6 C  s                20      1.278355   3 H  s         
+     9      1.087043   1 C  pz               15      0.815547   2 C  s         
+    37      0.711781   8 H  s                24     -0.706075   5 H  s         
+    35      0.706770   7 H  s                22     -0.647235   4 H  s         
+    45      0.403620  10 C  s                50     -0.348461  11 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.123073D-01
+ Vector   24  Occ=0.000000D+00  E= 2.123195D-01
               MO Center=  8.2D-03,  9.3D-01, -3.0D-02, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.884317  10 C  s                52     -1.132262  12 H  s         
-    50     -1.068770  11 H  s                30     -0.814260   6 C  s         
-     9     -0.635138   1 C  pz               20     -0.635236   3 H  s         
-    22      0.573604   4 H  s                24      0.498661   5 H  s         
-    37      0.492684   8 H  s                35      0.417792   7 H  s         
+    45      1.884491  10 C  s                52     -1.132490  12 H  s         
+    50     -1.068843  11 H  s                30     -0.814061   6 C  s         
+     9     -0.635024   1 C  pz               20     -0.635048   3 H  s         
+    22      0.573594   4 H  s                24      0.498691   5 H  s         
+    37      0.492458   8 H  s                35      0.417574   7 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.517419D-01
-              MO Center=  3.1D-01,  8.4D-02,  2.7D-01, r^2= 6.0D+00
+ Vector   25  Occ=0.000000D+00  E= 2.517446D-01
+              MO Center=  3.1D-01,  8.3D-02,  2.7D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.046180   7 H  s                37     -0.980968   8 H  s         
-    15      0.947127   2 C  s                 8     -0.856223   1 C  py        
-    52      0.834604  12 H  s                50     -0.819741  11 H  s         
-    22      0.770948   4 H  s                32      0.771806   6 C  py        
-    46     -0.690624  10 C  px               24     -0.610040   5 H  s         
+    35      1.046060   7 H  s                37     -0.980925   8 H  s         
+    15      0.948359   2 C  s                 8     -0.856439   1 C  py        
+    52      0.834558  12 H  s                50     -0.819405  11 H  s         
+    22      0.770896   4 H  s                32      0.771638   6 C  py        
+    46     -0.690382  10 C  px               24     -0.609781   5 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.611060D-01
-              MO Center= -4.3D-01,  5.5D-02,  1.5D-01, r^2= 4.2D+00
+ Vector   26  Occ=0.000000D+00  E= 2.611107D-01
+              MO Center= -4.3D-01,  5.6D-02,  1.5D-01, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.719218   2 C  s                 7     -1.130732   1 C  px        
-     6     -1.123545   1 C  s                50      0.976689  11 H  s         
-    30     -0.824881   6 C  s                45     -0.793064  10 C  s         
-    46      0.771165  10 C  px               31      0.761118   6 C  px        
-    17     -0.478724   2 C  py               52     -0.469597  12 H  s         
+    15      2.718817   2 C  s                 7     -1.130608   1 C  px        
+     6     -1.123144   1 C  s                50      0.977227  11 H  s         
+    30     -0.824966   6 C  s                45     -0.793115  10 C  s         
+    46      0.771448  10 C  px               31      0.761015   6 C  px        
+    17     -0.478692   2 C  py               52     -0.469849  12 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.705289D-01
+ Vector   27  Occ=0.000000D+00  E= 3.705278D-01
               MO Center=  5.5D-01,  1.7D-02,  5.3D-02, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.545271   2 C  px               15      2.052187   2 C  s         
-    30     -1.802996   6 C  s                32     -1.430328   6 C  py        
-    46     -1.156757  10 C  px               31      1.144828   6 C  px        
-    45     -1.138913  10 C  s                47      1.051649  10 C  py        
-     6      0.964220   1 C  s                 7      0.922677   1 C  px        
+    16      2.545362   2 C  px               15      2.051900   2 C  s         
+    30     -1.803047   6 C  s                32     -1.430287   6 C  py        
+    46     -1.156865  10 C  px               31      1.144937   6 C  px        
+    45     -1.138649  10 C  s                47      1.051424  10 C  py        
+     6      0.964280   1 C  s                 7      0.922703   1 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 4.255375D-01
+ Vector   28  Occ=0.000000D+00  E= 4.255406D-01
               MO Center=  3.2D-01,  6.3D-01, -1.2D-01, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.899435   2 C  py               45     -2.302038  10 C  s         
-    47      2.308122  10 C  py               31     -1.620387   6 C  px        
-    30      1.221475   6 C  s                15      1.019176   2 C  s         
-    16     -0.869359   2 C  px               37      0.840782   8 H  s         
-    18     -0.759379   2 C  pz               52     -0.696652  12 H  s         
+    17      2.899400   2 C  py               45     -2.301967  10 C  s         
+    47      2.308155  10 C  py               31     -1.620258   6 C  px        
+    30      1.221285   6 C  s                15      1.019290   2 C  s         
+    16     -0.869152   2 C  px               37      0.840797   8 H  s         
+    18     -0.759340   2 C  pz               52     -0.696641  12 H  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.461533D-01
+ Vector   29  Occ=0.000000D+00  E= 6.461505D-01
               MO Center= -2.8D-01, -4.8D-01,  1.2D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.531811   1 C  py               31      0.481889   6 C  px        
-    27     -0.472301   6 C  px                7     -0.468552   1 C  px        
-    21     -0.396179   4 H  s                 4     -0.370808   1 C  py        
-     3      0.360924   1 C  px               23      0.341358   5 H  s         
-    43      0.335764  10 C  py               47     -0.259294  10 C  py        
+     8      0.531727   1 C  py               31      0.482017   6 C  px        
+    27     -0.472356   6 C  px                7     -0.468718   1 C  px        
+    21     -0.396177   4 H  s                 4     -0.370747   1 C  py        
+     3      0.361029   1 C  px               23      0.341321   5 H  s         
+    43      0.335710  10 C  py               47     -0.259316  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.724717D-01
+              MO Center= -4.3D-01, -2.7D-01, -7.6D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.713422   1 C  px               32     -0.616738   6 C  py        
+     9     -0.607370   1 C  pz               46     -0.544668  10 C  px        
+     3     -0.519723   1 C  px               28      0.396762   6 C  py        
+    39      0.383729   9 H  s                 8      0.371464   1 C  py        
+    42      0.362427  10 C  px                5      0.353690   1 C  pz        
+
+ Vector   31  Occ=0.000000D+00  E= 7.114487D-01
+              MO Center= -6.0D-01, -3.8D-01,  2.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.745052   1 C  px                9      0.662693   1 C  pz        
+     8      0.626045   1 C  py               15     -0.480876   2 C  s         
+     3     -0.455804   1 C  px               19      0.409766   3 H  s         
+     4     -0.383946   1 C  py               14     -0.381443   2 C  pz        
+     5     -0.356506   1 C  pz               44     -0.320391  10 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.449213D-01
+              MO Center=  4.4D-01, -2.4D-01, -1.4D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.905163   9 H  s                31      0.687314   6 C  px        
+    18      0.597123   2 C  pz               14     -0.523030   2 C  pz        
+    16     -0.453148   2 C  px               27     -0.430171   6 C  px        
+    38     -0.423858   9 H  s                47      0.410196  10 C  py        
+     7     -0.399853   1 C  px               15      0.398098   2 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.699859D-01
+              MO Center=  6.0D-01, -3.2D-01,  4.9D-04, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.750628   1 C  pz               39     -0.687056   9 H  s         
+    33     -0.679068   6 C  pz               29      0.616586   6 C  pz        
+    38      0.433468   9 H  s                28      0.429832   6 C  py        
+    32     -0.411439   6 C  py               18     -0.367486   2 C  pz        
+    19      0.314970   3 H  s                51      0.314302  12 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 7.940488D-01
+              MO Center=  4.2D-01,  1.9D-01, -8.9D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.853877   2 C  py               44     -0.617383  10 C  pz        
+     9     -0.568885   1 C  pz               33     -0.557051   6 C  pz        
+    29      0.445439   6 C  pz                8     -0.433194   1 C  py        
+    48      0.419418  10 C  pz               45     -0.406159  10 C  s         
+     7      0.390135   1 C  px               18      0.337836   2 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.020115D-01
+              MO Center=  4.7D-01,  6.5D-01, -2.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.979408  10 C  pz               44     -0.763281  10 C  pz        
+    18     -0.749049   2 C  pz               33      0.749130   6 C  pz        
+    17     -0.505282   2 C  py               29     -0.439545   6 C  pz        
+    15      0.395662   2 C  s                14      0.361816   2 C  pz        
+    47      0.306615  10 C  py               31      0.298062   6 C  px        
+
+ Vector   36  Occ=0.000000D+00  E= 8.529252D-01
+              MO Center=  3.6D-01,  1.4D-01,  2.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.125119   2 C  px               31      0.822811   6 C  px        
+    12     -0.613047   2 C  px               17     -0.558334   2 C  py        
+    47     -0.544989  10 C  py               49      0.468794  11 H  s         
+     7      0.460908   1 C  px               33      0.394528   6 C  pz        
+    36     -0.393568   8 H  s                34     -0.385615   7 H  s         
+
+ Vector   37  Occ=0.000000D+00  E= 8.650702D-01
+              MO Center= -8.7D-02,  4.1D-01,  7.0D-03, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.921844  10 C  py               16      0.877282   2 C  px        
+     7      0.697694   1 C  px               17      0.677684   2 C  py        
+    18     -0.565881   2 C  pz               13     -0.497088   2 C  py        
+    43     -0.494859  10 C  py               51     -0.471290  12 H  s         
+     8      0.465902   1 C  py               12     -0.457299   2 C  px        
+
+ Vector   38  Occ=0.000000D+00  E= 9.221623D-01
+              MO Center= -1.8D-01, -3.6D-01, -8.0D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.218469   2 C  px               17     -1.187447   2 C  py        
+     8      1.053742   1 C  py               30     -0.976447   6 C  s         
+    45      0.929006  10 C  s                 9     -0.911358   1 C  pz        
+    18      0.778246   2 C  pz               24      0.752062   5 H  s         
+     7     -0.677860   1 C  px               46     -0.670165  10 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 9.546433D-01
+              MO Center= -1.1D-01, -1.4D-01, -1.8D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.629292   2 C  py                8     -1.171742   1 C  py        
+    45     -1.065226  10 C  s                22      0.734015   4 H  s         
+    30      0.701864   6 C  s                 7      0.630836   1 C  px        
+    39     -0.618865   9 H  s                37      0.542760   8 H  s         
+     4      0.539974   1 C  py               32     -0.542189   6 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 1.005046D+00
+              MO Center=  3.0D-01, -2.4D-01,  3.6D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.133490   2 C  px               32     -1.105198   6 C  py        
+    37      1.000606   8 H  s                35     -0.817735   7 H  s         
+     8      0.785343   1 C  py               20      0.766532   3 H  s         
+     9      0.761223   1 C  pz               46     -0.749258  10 C  px        
+     6      0.721802   1 C  s                52      0.674090  12 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.049171D+00
+              MO Center= -2.1D-01, -6.1D-01, -1.0D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.069297   3 H  s                32      0.980123   6 C  py        
+    35      0.946553   7 H  s                16     -0.835595   2 C  px        
+     9      0.711606   1 C  pz               46      0.711070  10 C  px        
+    19     -0.706134   3 H  s                 6     -0.671308   1 C  s         
+    37     -0.558341   8 H  s                17     -0.553349   2 C  py        
+
+ Vector   42  Occ=0.000000D+00  E= 1.068041D+00
+              MO Center= -2.5D-01,  2.5D-01,  1.5D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.573546  10 C  px               50      1.141989  11 H  s         
+    24      1.015143   5 H  s                52     -1.014156  12 H  s         
+    42     -0.716231  10 C  px               16     -0.625320   2 C  px        
+    35     -0.615934   7 H  s                 8      0.590143   1 C  py        
+    23     -0.570497   5 H  s                37      0.571402   8 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.088053D+00
+              MO Center= -3.7D-01, -3.3D-01,  1.3D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      0.861883  10 C  px               52     -0.829082  12 H  s         
+    23      0.808089   5 H  s                24     -0.730016   5 H  s         
+    32     -0.670061   6 C  py               20      0.602809   3 H  s         
+    50      0.594589  11 H  s                31     -0.589549   6 C  px        
+    37      0.571097   8 H  s                42     -0.512911  10 C  px        
+
+ Vector   44  Occ=0.000000D+00  E= 1.092780D+00
+              MO Center= -1.2D+00, -1.4D-01,  1.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      1.006659   4 H  s                22     -0.968517   4 H  s         
+    46     -0.792167  10 C  px               17      0.659384   2 C  py        
+    45     -0.440825  10 C  s                20      0.428297   3 H  s         
+    23     -0.344553   5 H  s                19     -0.323918   3 H  s         
+    15      0.282066   2 C  s                 8     -0.279364   1 C  py        
+
+ Vector   45  Occ=0.000000D+00  E= 1.136622D+00
+              MO Center=  1.3D+00,  3.5D-01,  1.0D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.231470  10 C  py               17      1.036976   2 C  py        
+    31     -0.980663   6 C  px               37      0.983785   8 H  s         
+    16     -0.960088   2 C  px               32      0.899464   6 C  py        
+    36     -0.802019   8 H  s                52     -0.802980  12 H  s         
+    35      0.755917   7 H  s                50     -0.711340  11 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.151232D+00
+              MO Center= -4.3D-01, -3.1D-01,  1.8D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.097195   2 C  px                7      0.914014   1 C  px        
+    22      0.827214   4 H  s                31      0.696077   6 C  px        
+    24      0.680870   5 H  s                47      0.661957  10 C  py        
+     9     -0.557746   1 C  pz               50     -0.548151  11 H  s         
+    35     -0.542771   7 H  s                15      0.529357   2 C  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.222416D+00
+              MO Center=  3.3D-01, -1.5D-01,  2.1D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.293948   2 C  py               45     -1.874669  10 C  s         
+    31     -1.240286   6 C  px               30      1.197455   6 C  s         
+    47      1.049242  10 C  py               32     -0.909179   6 C  py        
+    46      0.890080  10 C  px               18     -0.793652   2 C  pz        
+    13     -0.676763   2 C  py               34     -0.643827   7 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.469694D+00
+              MO Center= -4.5D-02,  2.2D-01, -1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      3.645255   2 C  px               46     -1.898916  10 C  px        
+    30     -1.817364   6 C  s                 6      1.494638   1 C  s         
+    32     -0.992330   6 C  py               17      0.955655   2 C  py        
+    45     -0.893881  10 C  s                 7      0.693950   1 C  px        
+    12     -0.690547   2 C  px                8      0.680755   1 C  py        
+
+ Vector   49  Occ=0.000000D+00  E= 1.501804D+00
+              MO Center=  2.4D-01,  3.6D-01, -1.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      2.168179  10 C  s                 6      1.587518   1 C  s         
+    41     -1.223432  10 C  s                16      0.949983   2 C  px        
+    26     -0.950635   6 C  s                30      0.885779   6 C  s         
+    50     -0.717809  11 H  s                 2     -0.650830   1 C  s         
+    18     -0.589792   2 C  pz               46     -0.586555  10 C  px        
+
+ Vector   50  Occ=0.000000D+00  E= 1.666252D+00
+              MO Center=  8.6D-01,  6.2D-02,  1.4D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.768465   6 C  s                45     -2.653566  10 C  s         
+    17      1.609652   2 C  py               26     -1.559261   6 C  s         
+    41      1.154425  10 C  s                16     -1.079345   2 C  px        
+    15     -0.780493   2 C  s                31     -0.741297   6 C  px        
+    47      0.578577  10 C  py               18     -0.551761   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.883370D+00
+              MO Center= -4.1D-01, -2.0D-01,  9.3D-03, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.103620   1 C  s                45     -2.873228  10 C  s         
+    16      2.669806   2 C  px               30     -2.533658   6 C  s         
+    15      2.345881   2 C  s                 2     -1.561912   1 C  s         
+    17      1.402827   2 C  py               47      0.952583  10 C  py        
+    41      0.831027  10 C  s                32     -0.815211   6 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.085547D+00
+              MO Center= -2.5D-01, -2.1D-01, -1.2D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.221260   2 C  s                 6     -3.259500   1 C  s         
+    45     -2.038439  10 C  s                11     -1.824013   2 C  s         
+    30     -1.206233   6 C  s                 2      1.181424   1 C  s         
+    47      0.741964  10 C  py                7     -0.659314   1 C  px        
+    38     -0.502698   9 H  s                18     -0.484945   2 C  pz        
 
 
  center of mass
  --------------
- x =   0.07983777 y =  -0.08856194 z =   0.03824700
+ x =   0.07983868 y =  -0.08856477 z =   0.03823841
 
  moments of inertia (a.u.)
  ------------------
-         189.357180949309         -14.075059304613          -1.050705376059
-         -14.075059304613         217.473464087188          35.920170636767
-          -1.050705376059          35.920170636767         361.485088129238
+         189.357469378520         -14.075412143566          -1.050815657539
+         -14.075412143566         217.472882169666          35.919640984706
+          -1.050815657539          35.919640984706         361.485356111359
 
      Multipole analysis of the density
      ---------------------------------
@@ -22382,19 +34126,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.193980     -1.092005     -1.092005      1.990030
-     1   0 1 0     -0.381804      1.512376      1.512376     -3.406555
-     1   0 0 1     -0.006330     -0.482420     -0.482420      0.958509
+     1   1 0 0     -0.194362     -1.092208     -1.092208      1.990053
+     1   0 1 0     -0.381109      1.512759      1.512759     -3.406627
+     1   0 0 1     -0.006613     -0.482452     -0.482452      0.958290
 
-     2   2 0 0    -19.380888    -73.005276    -73.005276    126.629664
-     2   1 1 0      0.791213     -4.669287     -4.669287     10.129788
-     2   1 0 1     -0.098419     -0.079350     -0.079350      0.060281
-     2   0 2 0    -21.179097    -64.087780    -64.087780    106.996462
-     2   0 1 1     -0.053324     10.936660     10.936660    -21.926645
-     2   0 0 2    -20.145137    -19.673082    -19.673082     19.201026
+     2   2 0 0    -19.381826    -73.005567    -73.005567    126.629308
+     2   1 1 0      0.791884     -4.669061     -4.669061     10.130005
+     2   1 0 1     -0.098603     -0.079474     -0.079474      0.060345
+     2   0 2 0    -21.178741    -64.087619    -64.087619    106.996497
+     2   0 1 1     -0.053518     10.936389     10.936389    -21.926296
+     2   0 0 2    -20.144705    -19.672791    -19.672791     19.200876
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -22415,28 +34220,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.355562  -1.382252   0.281167    0.001018  -0.002565  -0.007585
-   2 C       0.145786  -0.005285   0.073335    0.037437  -0.036081   0.015774
-   3 H      -2.838732  -2.240230  -1.502409    0.002695   0.005952   0.009613
-   4 H      -3.863628  -0.104532   0.786143    0.005740  -0.007921  -0.002016
-   5 H      -2.287159  -2.867872   1.681283   -0.002263   0.006889  -0.007418
-   6 C       2.391829  -1.359767   0.409065   -0.044207   0.027627   0.032143
-   7 H       2.451035  -2.842953   1.800068    0.002370   0.018709   0.010157
-   8 H       4.136261  -0.291515   0.286532    0.000218  -0.002016  -0.001569
-   9 H       1.128398  -0.636946  -2.506664   -0.021657   0.028170  -0.049411
-  10 C       0.232913   2.489990  -0.565649    0.004737  -0.032776  -0.012977
-  11 H      -1.294236   3.725221  -0.101069    0.015139  -0.004498   0.013305
-  12 H       2.068297   3.396155  -0.672884   -0.001227  -0.001490  -0.000017
+   1 C      -2.355564  -1.382252   0.281155    0.001017  -0.002566  -0.007584
+   2 C       0.145783  -0.005311   0.073301    0.037441  -0.036118   0.015787
+   3 H      -2.838725  -2.240231  -1.502411    0.002698   0.005955   0.009615
+   4 H      -3.863620  -0.104530   0.786139    0.005738  -0.007919  -0.002015
+   5 H      -2.287150  -2.867863   1.681287   -0.002263   0.006893  -0.007420
+   6 C       2.391829  -1.359772   0.409058   -0.044203   0.027638   0.032155
+   7 H       2.451027  -2.842916   1.800088    0.002367   0.018717   0.010137
+   8 H       4.136244  -0.291513   0.286523    0.000208  -0.002020  -0.001571
+   9 H       1.128388  -0.636945  -2.506656   -0.021647   0.028158  -0.049411
+  10 C       0.232923   2.490007  -0.565640    0.004737  -0.032752  -0.012991
+  11 H      -1.294220   3.725200  -0.101051    0.015139  -0.004495   0.013314
+  12 H       2.068288   3.396139  -0.672874   -0.001231  -0.001490  -0.000016
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     5
- neb: final energy  -156.18873174543694     
+ neb: final energy  -156.18873075785893     
  neb: running bead                     6
 
                                  NWChem DFT Module
@@ -22446,6 +34251,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -22462,9 +34277,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -22493,7 +34308,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -22505,316 +34320,573 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    145.0
-   Time prior to 1st pass:    145.0
+   Time after variat. SCF:     25.9
+   Time prior to 1st pass:     25.9
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215829
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.963D+05 #integrals = 8.926D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1151002
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.1884235831 -2.78D+02  3.57D-04  2.95D-04   145.7
- d= 0,ls=0.0,diis     2   -156.1884659669 -4.24D-05  3.01D-04  4.27D-05   146.1
- d= 0,ls=0.0,diis     3   -156.1884487752  1.72D-05  2.58D-04  1.51D-04   146.4
- d= 0,ls=0.0,diis     4   -156.1884710976 -2.23D-05  5.37D-05  5.91D-06   146.6
- d= 0,ls=0.0,diis     5   -156.1884720742 -9.77D-07  9.46D-06  1.19D-07   146.9
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.1884720887 -1.45D-08  2.68D-06  2.18D-08   147.2
- d= 0,ls=0.0,diis     7   -156.1884720917 -3.02D-09  4.29D-06  4.17D-09   147.6
+ d= 0,ls=0.0,diis     1   -156.1884213241 -2.78D+02  3.57D-04  2.95D-04    25.9
+ d= 0,ls=0.0,diis     2   -156.1884636746 -4.24D-05  3.00D-04  4.28D-05    26.0
+ d= 0,ls=0.0,diis     3   -156.1884466518  1.70D-05  2.58D-04  1.50D-04    26.0
+ d= 0,ls=0.0,diis     4   -156.1884687872 -2.21D-05  5.43D-05  6.10D-06    26.0
+ d= 0,ls=0.0,diis     5   -156.1884697923 -1.01D-06  9.45D-06  1.17D-07    26.1
+ d= 0,ls=0.0,diis     6   -156.1884698066 -1.43D-08  2.66D-06  2.16D-08    26.1
 
 
-         Total DFT energy =     -156.188472091717
-      One electron energy =     -448.603154467107
-           Coulomb energy =      195.538352113431
-    Exchange-Corr. energy =      -24.562643443222
- Nuclear repulsion energy =      121.438973705181
+         Total DFT energy =     -156.188469806559
+      One electron energy =     -448.603198658589
+           Coulomb energy =      195.538255186724
+    Exchange-Corr. energy =      -24.562636693854
+ Nuclear repulsion energy =      121.439110359160
 
- Numeric. integr. density =       31.999992355553
+ Numeric. integr. density =       31.999992351664
 
-     Total iterative time =      2.5s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
+ Vector    1  Occ=2.000000D+00  E=-1.015869D+01
+              MO Center=  1.0D-01, -5.0D-02,  5.3D-02, r^2= 2.9D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.986528   2 C  s                11      0.114710   2 C  s         
+    15     -0.109882   2 C  s                30      0.031509   6 C  s         
+    45      0.027922  10 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011972D+01
+              MO Center= -1.2D+00, -7.2D-01,  1.5D-01, r^2= 1.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.977347   1 C  s                40     -0.132893  10 C  s         
+     2      0.112043   1 C  s                 6     -0.096206   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011815D+01
+              MO Center=  1.2D-01,  1.2D+00, -3.8D-01, r^2= 1.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.976692  10 C  s                 1      0.132456   1 C  s         
+    41      0.106870  10 C  s                45     -0.078534  10 C  s         
+
  Vector    4  Occ=2.000000D+00  E=-1.007377D+01
               MO Center=  1.3D+00, -7.1D-01,  3.1D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985577   6 C  s         
+    25      0.985577   6 C  s                26      0.107488   6 C  s         
+    30     -0.081652   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.400267D-01
+ Vector    5  Occ=2.000000D+00  E=-8.400319D-01
               MO Center=  8.4D-02,  1.9D-02, -6.3D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.449904   2 C  s                 6      0.193468   1 C  s         
-    10     -0.176872   2 C  s                45      0.176059  10 C  s         
-    11      0.170011   2 C  s         
+    15      0.449897   2 C  s                 6      0.193463   1 C  s         
+    10     -0.176871   2 C  s                45      0.176090  10 C  s         
+    11      0.170010   2 C  s                30      0.125440   6 C  s         
+    41      0.108225  10 C  s                40     -0.103309  10 C  s         
+    26      0.092921   6 C  s                 2      0.090688   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.056439D-01
+ Vector    6  Occ=2.000000D+00  E=-7.056487D-01
               MO Center= -7.7D-01, -3.9D-01,  6.2D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.558459   1 C  s                45     -0.234017  10 C  s         
-     1     -0.184981   1 C  s                 2      0.175883   1 C  s         
+     6      0.558448   1 C  s                45     -0.234086  10 C  s         
+     1     -0.184979   1 C  s                 2      0.175882   1 C  s         
+    12     -0.137362   2 C  px               19      0.110928   3 H  s         
+    23      0.110268   5 H  s                21      0.107877   4 H  s         
+    30     -0.107321   6 C  s                13     -0.100069   2 C  py        
 
- Vector    7  Occ=2.000000D+00  E=-6.637677D-01
-              MO Center=  5.6D-01,  1.1D-01,  1.0D-01, r^2= 2.3D+00
+ Vector    7  Occ=2.000000D+00  E=-6.637725D-01
+              MO Center=  5.7D-01,  1.1D-01,  1.0D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.398129   6 C  s                45     -0.383880  10 C  s         
-    13     -0.176461   2 C  py               26      0.163137   6 C  s         
-    25     -0.160061   6 C  s         
+    30      0.398132   6 C  s                45     -0.383856  10 C  s         
+    13     -0.176438   2 C  py               26      0.163145   6 C  s         
+    25     -0.160069   6 C  s                41     -0.137558  10 C  s         
+    40      0.136240  10 C  s                12      0.134458   2 C  px        
+    34      0.101699   7 H  s                49     -0.100940  11 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.311158D-01
-              MO Center=  3.0D-01,  2.6D-01,  2.0D-02, r^2= 3.5D+00
+ Vector    8  Occ=2.000000D+00  E=-5.311245D-01
+              MO Center=  3.0D-01,  2.6D-01,  1.9D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.477811   2 C  s                45     -0.312722  10 C  s         
-    30     -0.294281   6 C  s                43     -0.196059  10 C  py        
-     6     -0.168664   1 C  s         
+    15      0.477801   2 C  s                45     -0.312711  10 C  s         
+    30     -0.294279   6 C  s                43     -0.196093  10 C  py        
+     6     -0.168670   1 C  s                 3      0.125283   1 C  px        
+    51     -0.121457  12 H  s                49     -0.119739  11 H  s         
+    27     -0.112266   6 C  px               10     -0.106626   2 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.761728D-01
-              MO Center= -1.7D-01, -8.0D-03, -9.1D-02, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.761791D-01
+              MO Center= -1.7D-01, -7.8D-03, -9.1D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.182422  10 C  px                3     -0.164373   1 C  px        
-    12      0.165010   2 C  px               16      0.162764   2 C  px        
+    42      0.182470  10 C  px                3     -0.164366   1 C  px        
+    12      0.165011   2 C  px               16      0.162768   2 C  px        
+    14     -0.143114   2 C  pz                6      0.136729   1 C  s         
+    19      0.133342   3 H  s                49     -0.128020  11 H  s         
+     4     -0.122909   1 C  py               46      0.116300  10 C  px        
 
- Vector   10  Occ=2.000000D+00  E=-4.500329D-01
+ Vector   10  Occ=2.000000D+00  E=-4.500371D-01
               MO Center=  1.2D-01, -1.2D-01,  1.5D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.211610   6 C  px               13      0.194349   2 C  py        
-     4      0.192640   1 C  py               30      0.190951   6 C  s         
-    43     -0.160285  10 C  py        
+    27      0.211612   6 C  px               13      0.194382   2 C  py        
+     4      0.192609   1 C  py               30      0.190961   6 C  s         
+    43     -0.160298  10 C  py               17      0.149034   2 C  py        
+     8      0.137983   1 C  py               36      0.135024   8 H  s         
+     3     -0.131285   1 C  px               21      0.129740   4 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.347232D-01
+ Vector   11  Occ=2.000000D+00  E=-4.347266D-01
               MO Center= -6.0D-01, -4.0D-01,  3.9D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.277957   1 C  pz                9      0.213572   1 C  pz        
-    19     -0.158295   3 H  s         
+     5      0.277974   1 C  pz                9      0.213583   1 C  pz        
+    19     -0.158304   3 H  s                20     -0.141760   3 H  s         
+    28      0.138565   6 C  py               21      0.126454   4 H  s         
+    14      0.120577   2 C  pz               13      0.112525   2 C  py        
+    12      0.111816   2 C  px               18      0.100019   2 C  pz        
 
- Vector   12  Occ=2.000000D+00  E=-3.788565D-01
+ Vector   12  Occ=2.000000D+00  E=-3.788571D-01
               MO Center= -4.9D-01, -5.1D-01,  2.7D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.223720   1 C  py               23     -0.202737   5 H  s         
-    24     -0.197225   5 H  s                 8      0.186600   1 C  py        
-    43      0.183974  10 C  py               13     -0.181858   2 C  py        
-    27     -0.180305   6 C  px        
+     4      0.223802   1 C  py               23     -0.202758   5 H  s         
+    24     -0.197243   5 H  s                 8      0.186664   1 C  py        
+    43      0.183977  10 C  py               13     -0.181881   2 C  py        
+    27     -0.180273   6 C  px               21      0.144227   4 H  s         
+    22      0.142851   4 H  s                 5     -0.141196   1 C  pz        
 
- Vector   13  Occ=2.000000D+00  E=-3.702560D-01
+ Vector   13  Occ=2.000000D+00  E=-3.702656D-01
               MO Center=  2.3D-01,  3.5D-01, -4.0D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.249229  10 C  px               28     -0.204235   6 C  py        
-    46      0.196545  10 C  px                4      0.179013   1 C  py        
-    51      0.170789  12 H  s                52      0.159410  12 H  s         
-    49     -0.158487  11 H  s         
+    42      0.249233  10 C  px               28     -0.204250   6 C  py        
+    46      0.196558  10 C  px                4      0.178963   1 C  py        
+    51      0.170784  12 H  s                52      0.159398  12 H  s         
+    49     -0.158513  11 H  s                12     -0.149369   2 C  px        
+    50     -0.142451  11 H  s                34      0.141413   7 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.509141D-01
+ Vector   14  Occ=2.000000D+00  E=-3.509189D-01
               MO Center= -1.4D-01,  7.3D-02, -2.9D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.252059   9 H  s                 5      0.190393   1 C  pz        
-    13     -0.168043   2 C  py                9      0.161702   1 C  pz        
-    38      0.159174   9 H  s                18     -0.154754   2 C  pz        
-    14     -0.153454   2 C  pz               44     -0.150499  10 C  pz        
+    39      0.252092   9 H  s                 5      0.190419   1 C  pz        
+    13     -0.167993   2 C  py                9      0.161727   1 C  pz        
+    38      0.159204   9 H  s                18     -0.154779   2 C  pz        
+    14     -0.153485   2 C  pz               44     -0.150526  10 C  pz        
+    19     -0.147822   3 H  s                29     -0.147970   6 C  pz        
 
- Vector   15  Occ=2.000000D+00  E=-3.485770D-01
+ Vector   15  Occ=2.000000D+00  E=-3.485790D-01
               MO Center=  6.4D-01, -3.8D-01,  2.2D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.238709   1 C  px               37      0.220756   8 H  s         
-    27      0.211223   6 C  px               12     -0.206891   2 C  px        
-    36      0.202891   8 H  s                 7      0.187602   1 C  px        
-    28      0.162359   6 C  py        
+     3      0.238695   1 C  px               37      0.220786   8 H  s         
+    27      0.211255   6 C  px               12     -0.206867   2 C  px        
+    36      0.202930   8 H  s                 7      0.187587   1 C  px        
+    28      0.162396   6 C  py               34     -0.149079   7 H  s         
+    16     -0.146293   2 C  px               32      0.146738   6 C  py        
 
- Vector   16  Occ=2.000000D+00  E=-1.565811D-01
+ Vector   16  Occ=2.000000D+00  E=-1.565827D-01
               MO Center=  7.3D-01,  8.1D-02, -1.4D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.417473  10 C  pz               33      0.393017   6 C  pz        
-    44     -0.300557  10 C  pz               29      0.287549   6 C  pz        
-    32      0.243387   6 C  py               28      0.207467   6 C  py        
-    18      0.179228   2 C  pz               39      0.177476   9 H  s         
+    48     -0.417503  10 C  pz               33      0.392997   6 C  pz        
+    44     -0.300579  10 C  pz               29      0.287535   6 C  pz        
+    32      0.243388   6 C  py               28      0.207472   6 C  py        
+    18      0.179238   2 C  pz               39      0.177407   9 H  s         
+    14      0.136836   2 C  pz               45      0.109813  10 C  s         
 
- Vector   17  Occ=0.000000D+00  E=-5.057951D-02
+ Vector   17  Occ=0.000000D+00  E=-5.058510D-02
               MO Center=  3.5D-01,  2.8D-01, -9.8D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.896802   9 H  s                48      0.410141  10 C  pz        
-    45     -0.353432  10 C  s                38      0.271647   9 H  s         
-    44      0.268156  10 C  pz               18      0.194545   2 C  pz        
-    30     -0.185935   6 C  s                20      0.159245   3 H  s         
-    15     -0.158254   2 C  s         
+    39      0.896790   9 H  s                48      0.410117  10 C  pz        
+    45     -0.353428  10 C  s                38      0.271651   9 H  s         
+    44      0.268149  10 C  pz               18      0.194502   2 C  pz        
+    30     -0.185958   6 C  s                20      0.159226   3 H  s         
+    15     -0.158244   2 C  s                33      0.147395   6 C  pz        
 
- Vector   18  Occ=0.000000D+00  E= 3.238452D-02
+ Vector   18  Occ=0.000000D+00  E= 3.238321D-02
               MO Center=  3.4D-01, -2.2D-01, -1.3D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.744602   2 C  pz               33     -0.428642   6 C  pz        
-    20      0.418693   3 H  s                39      0.401873   9 H  s         
-    14      0.383176   2 C  pz               45      0.298274  10 C  s         
-    30      0.285449   6 C  s                15     -0.280148   2 C  s         
-    32     -0.251040   6 C  py               48     -0.250978  10 C  pz        
+    18      0.744622   2 C  pz               33     -0.428636   6 C  pz        
+    20      0.418703   3 H  s                39      0.401962   9 H  s         
+    14      0.383183   2 C  pz               45      0.298246  10 C  s         
+    30      0.285407   6 C  s                15     -0.280180   2 C  s         
+    32     -0.251033   6 C  py               48     -0.250939  10 C  pz        
 
- Vector   19  Occ=0.000000D+00  E= 1.332012D-01
+ Vector   19  Occ=0.000000D+00  E= 1.332000D-01
               MO Center= -3.8D-01, -1.0D-01,  2.2D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.553265   1 C  s                22     -0.876288   4 H  s         
-    24     -0.867758   5 H  s                52     -0.771658  12 H  s         
-    45      0.697745  10 C  s                37     -0.616491   8 H  s         
-    20     -0.563362   3 H  s                30      0.520269   6 C  s         
-    47      0.506134  10 C  py               50     -0.473583  11 H  s         
+     6      1.553185   1 C  s                22     -0.876318   4 H  s         
+    24     -0.867685   5 H  s                52     -0.771758  12 H  s         
+    45      0.697897  10 C  s                37     -0.616428   8 H  s         
+    20     -0.563308   3 H  s                30      0.520195   6 C  s         
+    47      0.506194  10 C  py               50     -0.473706  11 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.650567D-01
+ Vector   20  Occ=0.000000D+00  E= 1.650516D-01
               MO Center= -6.1D-01,  5.0D-01,  1.2D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.012977  11 H  s                22      0.997786   4 H  s         
-    52     -0.836871  12 H  s                 7      0.799176   1 C  px        
-    46      0.795609  10 C  px               24     -0.708017   5 H  s         
-     8     -0.437174   1 C  py               15     -0.299429   2 C  s         
-    37     -0.297550   8 H  s                47     -0.289762  10 C  py        
+    50      1.013071  11 H  s                22      0.997698   4 H  s         
+    52     -0.836937  12 H  s                 7      0.799108   1 C  px        
+    46      0.795672  10 C  px               24     -0.708022   5 H  s         
+     8     -0.437170   1 C  py               15     -0.299418   2 C  s         
+    37     -0.297516   8 H  s                47     -0.289791  10 C  py        
 
- Vector   21  Occ=0.000000D+00  E= 1.713593D-01
+ Vector   21  Occ=0.000000D+00  E= 1.713623D-01
               MO Center= -3.2D-02, -6.3D-01,  4.6D-01, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.010052   5 H  s                 8      0.960797   1 C  py        
-    35      0.872602   7 H  s                37     -0.775790   8 H  s         
-    22     -0.693972   4 H  s                32      0.565713   6 C  py        
-    52     -0.443229  12 H  s                33     -0.410789   6 C  pz        
-    15     -0.357640   2 C  s                46      0.311995  10 C  px        
+    24      1.010150   5 H  s                 8      0.960831   1 C  py        
+    35      0.872540   7 H  s                37     -0.775727   8 H  s         
+    22     -0.693945   4 H  s                32      0.565663   6 C  py        
+    52     -0.443355  12 H  s                33     -0.410760   6 C  pz        
+    15     -0.357585   2 C  s                46      0.312076  10 C  px        
 
- Vector   22  Occ=0.000000D+00  E= 1.844020D-01
-              MO Center= -5.6D-01,  8.7D-02, -2.3D-01, r^2= 5.9D+00
+ Vector   22  Occ=0.000000D+00  E= 1.843987D-01
+              MO Center= -5.6D-01,  8.8D-02, -2.3D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.795698   1 C  s                20     -1.143391   3 H  s         
-    45     -1.125578  10 C  s                50      0.951881  11 H  s         
-    52      0.691817  12 H  s                22     -0.573703   4 H  s         
-    15     -0.527265   2 C  s                47     -0.529362  10 C  py        
-    30     -0.483219   6 C  s                24     -0.466914   5 H  s         
+     6      1.795741   1 C  s                20     -1.143229   3 H  s         
+    45     -1.125921  10 C  s                50      0.952052  11 H  s         
+    52      0.691982  12 H  s                22     -0.573949   4 H  s         
+    15     -0.527128   2 C  s                47     -0.529347  10 C  py        
+    30     -0.482904   6 C  s                24     -0.466923   5 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.063768D-01
+ Vector   23  Occ=0.000000D+00  E= 2.063760D-01
               MO Center= -7.4D-01, -1.3D-01, -2.2D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -1.377430  10 C  s                20      1.287893   3 H  s         
-     9      1.120715   1 C  pz               15      0.811145   2 C  s         
-    22     -0.717683   4 H  s                52      0.706565  12 H  s         
-    50      0.700242  11 H  s                24     -0.658657   5 H  s         
-    18     -0.464580   2 C  pz               30      0.367534   6 C  s         
+    45     -1.377342  10 C  s                20      1.288032   3 H  s         
+     9      1.120725   1 C  pz               15      0.811348   2 C  s         
+    22     -0.717528   4 H  s                52      0.706438  12 H  s         
+    50      0.700121  11 H  s                24     -0.658500   5 H  s         
+    18     -0.464644   2 C  pz               30      0.367905   6 C  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.121969D-01
+ Vector   24  Occ=0.000000D+00  E= 2.122015D-01
               MO Center=  8.6D-01, -5.1D-01,  4.1D-01, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.893197   6 C  s                37     -1.138757   8 H  s         
-    35     -1.075073   7 H  s                45     -0.840092  10 C  s         
-    20     -0.610222   3 H  s                 9     -0.602674   1 C  pz        
-    24      0.560769   5 H  s                52      0.505105  12 H  s         
-    22      0.486113   4 H  s                50      0.429117  11 H  s         
+    30      1.893246   6 C  s                37     -1.138825   8 H  s         
+    35     -1.075077   7 H  s                45     -0.839771  10 C  s         
+    20     -0.610321   3 H  s                 9     -0.602781   1 C  pz        
+    24      0.560883   5 H  s                52      0.504850  12 H  s         
+    22      0.486223   4 H  s                50      0.428903  11 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.518472D-01
+ Vector   25  Occ=0.000000D+00  E= 2.518473D-01
               MO Center=  2.5D-01,  1.9D-01,  2.4D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.044164  11 H  s                46      1.001763  10 C  px        
-    52     -0.982375  12 H  s                15      0.929065   2 C  s         
-    35     -0.831233   7 H  s                37      0.834267   8 H  s         
-     7     -0.783099   1 C  px               24      0.770219   5 H  s         
-    32     -0.683325   6 C  py               22     -0.614154   4 H  s         
+    50      1.044085  11 H  s                46      1.001745  10 C  px        
+    52     -0.982354  12 H  s                15      0.929671   2 C  s         
+    35     -0.831081   7 H  s                37      0.834301   8 H  s         
+     7     -0.783345   1 C  px               24      0.770183   5 H  s         
+    32     -0.683285   6 C  py               22     -0.614046   4 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.609875D-01
+ Vector   26  Occ=0.000000D+00  E= 2.609878D-01
               MO Center= -1.6D-01, -4.3D-01,  3.0D-01, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.725959   2 C  s                 6     -1.127135   1 C  s         
-    35      0.971513   7 H  s                 7     -0.874253   1 C  px        
-     8     -0.839875   1 C  py               45     -0.827688  10 C  s         
-    30     -0.796587   6 C  s                31      0.707635   6 C  px        
-    47      0.701666  10 C  py               16     -0.691391   2 C  px        
+    15      2.725829   2 C  s                 6     -1.126933   1 C  s         
+    35      0.971755   7 H  s                 7     -0.874029   1 C  px        
+     8     -0.839942   1 C  py               45     -0.827754  10 C  s         
+    30     -0.796658   6 C  s                31      0.707620   6 C  px        
+    47      0.701783  10 C  py               16     -0.691241   2 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.705138D-01
+ Vector   27  Occ=0.000000D+00  E= 3.705100D-01
               MO Center=  3.8D-01,  3.3D-01, -4.1D-02, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.053507   2 C  s                16      1.932329   2 C  px        
-    45     -1.803653  10 C  s                47      1.736075  10 C  py        
-    17      1.704156   2 C  py               32     -1.425706   6 C  py        
-    30     -1.138746   6 C  s                 7      1.102066   1 C  px        
-     6      0.963439   1 C  s                35     -0.857515   7 H  s         
+    15      2.053274   2 C  s                16      1.932302   2 C  px        
+    45     -1.803654  10 C  s                47      1.736101  10 C  py        
+    17      1.704256   2 C  py               32     -1.425666   6 C  py        
+    30     -1.138601   6 C  s                 7      1.102140   1 C  px        
+     6      0.963517   1 C  s                35     -0.857550   7 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.254987D-01
+ Vector   28  Occ=0.000000D+00  E= 4.254955D-01
               MO Center=  7.8D-01, -1.9D-01,  1.3D-01, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.298780   6 C  s                31     -2.268695   6 C  px        
-    17      2.238419   2 C  py               16     -2.023843   2 C  px        
-    47      1.324940  10 C  py               45     -1.223254  10 C  s         
-    15     -1.014401   2 C  s                46      0.857344  10 C  px        
-    52     -0.840850  12 H  s                 8     -0.834862   1 C  py        
+    30      2.298639   6 C  s                31     -2.268637   6 C  px        
+    17      2.238323   2 C  py               16     -2.023821   2 C  px        
+    47      1.324880  10 C  py               45     -1.223163  10 C  s         
+    15     -1.014345   2 C  s                46      0.857372  10 C  px        
+    52     -0.840885  12 H  s                 8     -0.834870   1 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.461394D-01
-              MO Center= -4.9D-01, -9.9D-02,  2.6D-03, r^2= 3.3D+00
+ Vector   29  Occ=0.000000D+00  E= 6.461331D-01
+              MO Center= -4.9D-01, -9.8D-02,  2.6D-03, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.629516   1 C  py                4     -0.466573   1 C  py        
-    46     -0.419322  10 C  px               23      0.397491   5 H  s         
-    27     -0.357566   6 C  px               43      0.358940  10 C  py        
-    21     -0.339636   4 H  s                42      0.337482  10 C  px        
-    47     -0.297583  10 C  py               31      0.295187   6 C  px        
+     8      0.629569   1 C  py                4     -0.466597   1 C  py        
+    46     -0.419465  10 C  px               23      0.397487   5 H  s         
+    27     -0.357518   6 C  px               43      0.358969  10 C  py        
+    21     -0.339606   4 H  s                42      0.337519  10 C  px        
+    47     -0.297642  10 C  py               31      0.295198   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.724570D-01
+              MO Center= -3.7D-01, -4.0D-01, -4.0D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.836500   1 C  px                3     -0.613652   1 C  px        
+    46     -0.550012  10 C  px                9     -0.541774   1 C  pz        
+    32     -0.537530   6 C  py               16      0.420292   2 C  px        
+    39      0.384238   9 H  s                47      0.379550  10 C  py        
+    28      0.343585   6 C  py               42      0.313918  10 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.113834D-01
+              MO Center= -6.2D-01, -3.5D-01,  2.3D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.749216   1 C  px                9      0.666612   1 C  pz        
+     8      0.617102   1 C  py               15     -0.480574   2 C  s         
+     3     -0.470989   1 C  px               19      0.410436   3 H  s         
+    14     -0.384818   2 C  pz               16      0.383377   2 C  px        
+    44     -0.368655  10 C  pz                5     -0.365510   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.449119D-01
+              MO Center=  1.6D-01,  2.6D-01, -2.9D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.906055   9 H  s                47      0.768141  10 C  py        
+    18      0.550615   2 C  pz               16     -0.542092   2 C  px        
+     7     -0.511045   1 C  px               43     -0.492754  10 C  py        
+    14     -0.481345   2 C  pz               31      0.434526   6 C  px        
+    38     -0.424475   9 H  s                15      0.399380   2 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.699436D-01
+              MO Center=  1.5D-01,  4.8D-01, -2.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.777246  10 C  pz               44      0.755462  10 C  pz        
+     9      0.732219   1 C  pz               39     -0.684071   9 H  s         
+    38      0.431509   9 H  s                18     -0.390042   2 C  pz        
+    19      0.312986   3 H  s                36      0.314320   8 H  s         
+     5     -0.282787   1 C  pz                8      0.270598   1 C  py        
+
+ Vector   34  Occ=0.000000D+00  E= 7.942092D-01
+              MO Center=  4.7D-01,  9.1D-02, -6.1D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.776216   1 C  pz               16     -0.645384   2 C  px        
+    18     -0.637654   2 C  pz               48      0.568902  10 C  pz        
+    28      0.530506   6 C  py               32     -0.496322   6 C  py        
+    44     -0.466226  10 C  pz               30      0.401685   6 C  s         
+    29      0.360867   6 C  pz               51      0.321548  12 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.020390D-01
+              MO Center=  9.1D-01, -1.3D-01, -2.7D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.014449   6 C  pz               18     -0.841764   2 C  pz        
+    29     -0.778396   6 C  pz               47      0.594726  10 C  py        
+    48      0.544049  10 C  pz               15      0.396078   2 C  s         
+    14      0.387735   2 C  pz               43     -0.334260  10 C  py        
+    44     -0.331590  10 C  pz               16     -0.281179   2 C  px        
+
+ Vector   36  Occ=0.000000D+00  E= 8.528522D-01
+              MO Center=  3.4D-01,  1.9D-01,  1.8D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.063767   2 C  py               47      0.973610  10 C  py        
+    18     -0.657120   2 C  pz               13     -0.609766   2 C  py        
+     7      0.475936   1 C  px               34      0.469077   7 H  s         
+    31     -0.406665   6 C  px               51     -0.392887  12 H  s         
+    43     -0.386242  10 C  py               49     -0.386910  11 H  s         
+
+ Vector   37  Occ=0.000000D+00  E= 8.649750D-01
+              MO Center=  3.5D-01, -3.7D-01,  2.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.162002   2 C  px               31      0.764260   6 C  px        
+    12     -0.728839   2 C  px                7      0.723330   1 C  px        
+    36     -0.470500   8 H  s                27     -0.463646   6 C  px        
+     8      0.425428   1 C  py               18     -0.416628   2 C  pz        
+    33      0.398547   6 C  pz               32     -0.329947   6 C  py        
+
+ Vector   38  Occ=0.000000D+00  E= 9.229685D-01
+              MO Center= -3.0D-01, -1.5D-01, -1.5D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.807509   2 C  py                8     -1.382070   1 C  py        
+    45     -0.980283  10 C  s                30      0.935703   6 C  s         
+    22      0.756641   4 H  s                 7      0.691274   1 C  px        
+    50      0.586942  11 H  s                 4      0.577263   1 C  py        
+    39     -0.543235   9 H  s                24     -0.493718   5 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.535724D-01
+              MO Center= -6.0D-02, -2.3D-01, -1.6D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.431481   2 C  px                8      1.071043   1 C  py        
+    30     -1.062219   6 C  s                17     -0.876147   2 C  py        
+    46     -0.778979  10 C  px               24      0.730301   5 H  s         
+    45      0.698536  10 C  s                 7     -0.631386   1 C  px        
+    39     -0.618207   9 H  s                52      0.539689  12 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 1.005116D+00
+              MO Center=  3.5D-02,  2.3D-01, -1.1D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.368617  10 C  px                9     -1.048566   1 C  pz        
+    52     -1.000916  12 H  s                16     -0.866143   2 C  px        
+    50      0.814855  11 H  s                20     -0.769106   3 H  s         
+     6     -0.722317   1 C  s                42     -0.680340  10 C  px        
+    18      0.674196   2 C  pz               37     -0.676055   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.049168D+00
+              MO Center= -5.1D-01, -8.2D-02, -2.6D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.124027  10 C  px               20      1.067527   3 H  s         
+    50      0.947068  11 H  s                16     -0.799320   2 C  px        
+    19     -0.704337   3 H  s                32      0.682977   6 C  py        
+     6     -0.672920   1 C  s                 9      0.629263   1 C  pz        
+    17     -0.624375   2 C  py               52     -0.557642  12 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.068232D+00
+              MO Center=  1.0D-01, -3.7D-01,  3.4D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.286902   6 C  py               35      1.144557   7 H  s         
+    22      1.013309   4 H  s                37     -1.017633   8 H  s         
+    31      0.765491   6 C  px               46     -0.694651  10 C  px        
+    17     -0.663426   2 C  py                8     -0.638876   1 C  py        
+    50     -0.618886  11 H  s                28     -0.600120   6 C  py        
+
+ Vector   43  Occ=0.000000D+00  E= 1.087989D+00
+              MO Center= -4.2D-01, -2.4D-01,  9.9D-02, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      0.881305  10 C  px               37      0.817243   8 H  s         
+    21     -0.800619   4 H  s                22      0.724826   4 H  s         
+    20     -0.612837   3 H  s                35     -0.588900   7 H  s         
+    31     -0.562668   6 C  px               52     -0.561242  12 H  s         
+    33      0.535226   6 C  pz               32     -0.490971   6 C  py        
+
+ Vector   44  Occ=0.000000D+00  E= 1.092570D+00
+              MO Center= -7.7D-01, -1.0D+00,  3.9D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      1.006573   5 H  s                24     -0.963980   5 H  s         
+    32     -0.686811   6 C  py               18      0.491289   2 C  pz        
+    16      0.460955   2 C  px               31     -0.438333   6 C  px        
+    30     -0.434671   6 C  s                20      0.418933   3 H  s         
+    46      0.403121  10 C  px               21     -0.360061   4 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.136648D+00
+              MO Center=  1.0D+00,  7.3D-01, -1.0D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.389539   2 C  py               47      1.357678  10 C  py        
+    52     -0.983100  12 H  s                31     -0.889792   6 C  px        
+    37      0.805737   8 H  s                51      0.800606  12 H  s         
+    50     -0.755007  11 H  s                35      0.710233   7 H  s         
+    32      0.696746   6 C  py               36     -0.583082   8 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.151238D+00
+              MO Center= -4.5D-01, -2.6D-01,  1.6D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.874633   2 C  py                7      0.832864   1 C  px        
+    16      0.835346   2 C  px               24      0.829642   5 H  s         
+    22      0.678530   4 H  s                 9     -0.600612   1 C  pz        
+    47      0.598733  10 C  py               35     -0.553672   7 H  s         
+    50     -0.539364  11 H  s                15      0.531834   2 C  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.222529D+00
+              MO Center=  1.3D-01,  2.0D-01, -8.5D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.568971   2 C  px               17     -2.090122   2 C  py        
+    30     -1.872283   6 C  s                46     -1.518730  10 C  px        
+    31      1.408297   6 C  px               45      1.199516  10 C  s         
+    18      0.835149   2 C  pz               49     -0.644596  11 H  s         
+    34      0.629895   7 H  s                 6      0.549704   1 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.469686D+00
+              MO Center=  2.7D-01, -3.4D-01, -2.2D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.882593   2 C  px               17      2.309341   2 C  py        
+    45     -1.813155  10 C  s                32     -1.520523   6 C  py        
+     6      1.493277   1 C  s                46     -1.009754  10 C  px        
+    30     -0.894158   6 C  s                18     -0.872438   2 C  pz        
+    31     -0.875613   6 C  px                7      0.838802   1 C  px        
+
+ Vector   49  Occ=0.000000D+00  E= 1.501782D+00
+              MO Center=  5.2D-01, -1.3D-01,  4.5D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.162408   6 C  s                 6      1.586668   1 C  s         
+    26     -1.221867   6 C  s                18     -0.971016   2 C  pz        
+    41     -0.953960  10 C  s                45      0.894209  10 C  s         
+    17      0.725265   2 C  py               35     -0.716278   7 H  s         
+     2     -0.650283   1 C  s                33      0.510215   6 C  pz        
+
+ Vector   50  Occ=0.000000D+00  E= 1.666178D+00
+              MO Center=  5.6D-01,  5.9D-01, -1.3D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      3.759987  10 C  s                30     -2.666138   6 C  s         
+    17     -1.774125   2 C  py               41     -1.556446  10 C  s         
+    26      1.158737   6 C  s                16      0.832158   2 C  px        
+    15     -0.769043   2 C  s                47     -0.742059  10 C  py        
+    31      0.613745   6 C  px               48      0.545754  10 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.883603D+00
+              MO Center= -3.1D-01, -3.7D-01,  6.0D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.109219   1 C  s                30     -2.867189   6 C  s         
+    16      2.671611   2 C  px               45     -2.539486  10 C  s         
+    15      2.341228   2 C  s                 2     -1.563022   1 C  s         
+    17      1.408071   2 C  py               32     -1.073718   6 C  py        
+    26      0.828649   6 C  s                11     -0.785014   2 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.085574D+00
+              MO Center= -2.1D-01, -2.9D-01, -9.5D-02, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.227190   2 C  s                 6     -3.254271   1 C  s         
+    30     -2.042125   6 C  s                11     -1.825480   2 C  s         
+    45     -1.214562  10 C  s                 2      1.180025   1 C  s         
+     7     -0.670969   1 C  px               32     -0.581979   6 C  py        
+    31      0.500839   6 C  px               38     -0.503195   9 H  s         
 
 
  center of mass
  --------------
- x =   0.10129415 y =  -0.12667452 z =   0.04972307
+ x =   0.10129513 y =  -0.12667536 z =   0.04971719
 
  moments of inertia (a.u.)
  ------------------
-         191.351121940241         -17.070438358674          -6.434958463207
-         -17.070438358674         221.853958338083          45.799475993299
-          -6.434958463207          45.799475993299         355.125040437237
+         191.350827115858         -17.070523922232          -6.435131297891
+         -17.070523922232         221.853574979881          45.798796799858
+          -6.435131297891          45.798796799858         355.125048480423
 
      Multipole analysis of the density
      ---------------------------------
@@ -22823,72 +34895,18 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.410464     -1.473828     -1.473828      2.537192
-     1   0 1 0     -0.000214      2.189128      2.189128     -4.378470
-     1   0 0 1     -0.122813     -0.686988     -0.686988      1.251162
+     1   1 0 0     -0.410214     -1.473716     -1.473716      2.537217
+     1   0 1 0     -0.000739      2.188876      2.188876     -4.378491
+     1   0 0 1     -0.122809     -0.686911     -0.686911      1.251012
 
-     2   2 0 0    -19.942522    -72.624784    -72.624784    125.307045
-     2   1 1 0      1.077899     -5.433559     -5.433559     11.945018
-     2   1 0 1     -0.553751     -1.959010     -1.959010      3.364269
-     2   0 2 0    -20.433356    -62.576290    -62.576290    104.719224
-     2   0 1 1      0.374291     14.237149     14.237149    -28.100007
-     2   0 0 2    -20.466407    -21.802281    -21.802281     23.138155
+     2   2 0 0    -19.941815    -72.624312    -72.624312    125.306810
+     2   1 1 0      1.077616     -5.433745     -5.433745     11.945105
+     2   1 0 1     -0.553797     -1.959078     -1.959078      3.364358
+     2   0 2 0    -20.433843    -62.576434    -62.576434    104.719025
+     2   0 1 1      0.374595     14.237084     14.237084    -28.099574
+     2   0 0 2    -20.465880    -21.801940    -21.801940     23.137999
 
 
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.331353  -1.425243   0.294363    0.000288  -0.001282  -0.008019
-   2 C       0.195624  -0.093887   0.099879   -0.011882   0.051731  -0.010284
-   3 H      -2.859016  -2.204319  -1.512664    0.003957   0.003683   0.010280
-   4 H      -3.816512  -0.147591   0.872027    0.006062  -0.007904  -0.003027
-   5 H      -2.258046  -2.959952   1.636518   -0.002714   0.007074  -0.006469
-   6 C       2.393123  -1.347504   0.593732   -0.020685   0.011939  -0.026169
-   7 H       2.430475  -2.885265   1.899524    0.001568   0.019910   0.005803
-   8 H       4.152495  -0.307032   0.442042   -0.001899  -0.000391  -0.000405
-   9 H       0.858040  -0.155327  -2.652555    0.022445  -0.050046  -0.025979
-  10 C       0.267004   2.414937  -0.731525   -0.009640  -0.033604   0.050166
-  11 H      -1.225785   3.680868  -0.175316    0.013567  -0.001498   0.016339
-  12 H       2.109153   3.310327  -0.797106   -0.001067   0.000388  -0.002236
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
- neb: finished bead                     6
- neb: final energy  -156.18847209171673     
- neb: running bead                     7
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
             General Information
             -------------------
           SCF calculation type: DFT
@@ -22903,9 +34921,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -22934,7 +34952,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -22946,313 +34964,698 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.331349  -1.425247   0.294355    0.000289  -0.001282  -0.008017
+   2 C       0.195607  -0.093889   0.099846   -0.011905   0.051746  -0.010281
+   3 H      -2.859012  -2.204316  -1.512668    0.003959   0.003683   0.010280
+   4 H      -3.816501  -0.147590   0.872031    0.006064  -0.007906  -0.003027
+   5 H      -2.258036  -2.959948   1.636513   -0.002714   0.007072  -0.006468
+   6 C       2.393134  -1.347507   0.593728   -0.020665   0.011925  -0.026164
+   7 H       2.430462  -2.885234   1.899536    0.001568   0.019913   0.005807
+   8 H       4.152476  -0.307029   0.442048   -0.001902  -0.000393  -0.000404
+   9 H       0.858028  -0.155330  -2.652556    0.022439  -0.050034  -0.025991
+  10 C       0.267010   2.414941  -0.731510   -0.009632  -0.033593   0.050176
+  11 H      -1.225768   3.680853  -0.175292    0.013577  -0.001512   0.016327
+  12 H       2.109149   3.310307  -0.797112   -0.001078   0.000381  -0.002238
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ neb: finished bead                     6
+ neb: final energy  -156.18846980655925     
+ neb: running bead                     7
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    148.2
-   Time prior to 1st pass:    148.2
+   Time after variat. SCF:     26.4
+   Time prior to 1st pass:     26.4
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215829
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.958D+05 #integrals = 8.925D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1151002
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2482202471 -2.78D+02  6.21D-04  6.16D-04   149.2
- d= 0,ls=0.0,diis     2   -156.2483468629 -1.27D-04  2.14D-04  3.66D-05   149.5
- d= 0,ls=0.0,diis     3   -156.2483398065  7.06D-06  1.60D-04  9.20D-05   149.8
- d= 0,ls=0.0,diis     4   -156.2483521611 -1.24D-05  2.48D-05  7.29D-07   150.1
- d= 0,ls=0.0,diis     5   -156.2483522844 -1.23D-07  5.53D-06  7.45D-08   150.4
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2483522940 -9.56D-09  1.66D-06  5.88D-09   150.7
- d= 0,ls=0.0,diis     7   -156.2483522948 -7.85D-10  1.10D-06  6.69D-10   151.0
+ d= 0,ls=0.0,diis     1   -156.2482170428 -2.78D+02  6.21D-04  6.16D-04    26.4
+ d= 0,ls=0.0,diis     2   -156.2483435992 -1.27D-04  2.16D-04  3.73D-05    26.5
+ d= 0,ls=0.0,diis     3   -156.2483363854  7.21D-06  1.61D-04  9.37D-05    26.5
+ d= 0,ls=0.0,diis     4   -156.2483489911 -1.26D-05  2.46D-05  7.17D-07    26.5
+ d= 0,ls=0.0,diis     5   -156.2483491130 -1.22D-07  5.41D-06  7.13D-08    26.6
 
 
-         Total DFT energy =     -156.248352294772
-      One electron energy =     -448.562896489487
-           Coulomb energy =      195.521756378074
-    Exchange-Corr. energy =      -24.574304979431
- Nuclear repulsion energy =      121.367092796072
+         Total DFT energy =     -156.248349113019
+      One electron energy =     -448.562673665163
+           Coulomb energy =      195.521265223364
+    Exchange-Corr. energy =      -24.574261836584
+ Nuclear repulsion energy =      121.367321165363
 
- Numeric. integr. density =       32.000022341355
+ Numeric. integr. density =       32.000022339115
 
-     Total iterative time =      2.7s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
+ Vector    1  Occ=2.000000D+00  E=-1.013846D+01
+              MO Center=  1.6D-01,  1.2D+00, -4.6D-01, r^2= 6.9D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.975778  10 C  s                10     -0.140853   2 C  s         
+    41      0.108684  10 C  s                45     -0.085460  10 C  s         
+    15      0.028033   2 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.013657D+01
+              MO Center=  1.2D-01, -5.7D-02,  6.6D-02, r^2= 7.0D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.976070   2 C  s                40      0.141089  10 C  s         
+    11      0.111729   2 C  s                15     -0.100068   2 C  s         
+    30      0.031998   6 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011382D+01
+              MO Center= -1.2D+00, -7.8D-01,  1.6D-01, r^2= 3.0D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.986141   1 C  s                 2      0.112754   1 C  s         
+     6     -0.095996   1 C  s         
+
  Vector    4  Occ=2.000000D+00  E=-1.007649D+01
               MO Center=  1.3D+00, -7.1D-01,  4.0D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985498   6 C  s         
+    25      0.985498   6 C  s                26      0.107141   6 C  s         
+    30     -0.082201   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.316449D-01
+ Vector    5  Occ=2.000000D+00  E=-8.316531D-01
               MO Center=  9.9D-02,  6.5D-02, -6.9D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.395319   2 C  s                45      0.236720  10 C  s         
-     6      0.187372   1 C  s                10     -0.170373   2 C  s         
-    11      0.167776   2 C  s         
+    15      0.395324   2 C  s                45      0.236716  10 C  s         
+     6      0.187375   1 C  s                10     -0.170374   2 C  s         
+    11      0.167778   2 C  s                30      0.139157   6 C  s         
+    41      0.115455  10 C  s                40     -0.114145  10 C  s         
+    26      0.094093   6 C  s                 2      0.088561   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.016579D-01
+ Vector    6  Occ=2.000000D+00  E=-7.016646D-01
               MO Center= -7.4D-01, -3.0D-01,  2.5D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.550434   1 C  s                45     -0.312685  10 C  s         
-     1     -0.181631   1 C  s                 2      0.172158   1 C  s         
+     6      0.550433   1 C  s                45     -0.312689  10 C  s         
+     1     -0.181630   1 C  s                 2      0.172159   1 C  s         
+    12     -0.115618   2 C  px               13     -0.111634   2 C  py        
+    23      0.109045   5 H  s                40      0.107789  10 C  s         
+    19      0.106665   3 H  s                41     -0.104848  10 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.683104D-01
+ Vector    7  Occ=2.000000D+00  E=-6.683140D-01
               MO Center=  6.1D-01, -6.5D-02,  1.6D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.416545   6 C  s                45     -0.353705  10 C  s         
-    26      0.175695   6 C  s                25     -0.169972   6 C  s         
+    30      0.416529   6 C  s                45     -0.353707  10 C  s         
+    26      0.175694   6 C  s                25     -0.169971   6 C  s         
+    12      0.148461   2 C  px               13     -0.141830   2 C  py        
+     6     -0.126593   1 C  s                40      0.118247  10 C  s         
+    41     -0.117553  10 C  s                34      0.104893   7 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.292985D-01
+ Vector    8  Occ=2.000000D+00  E=-5.293032D-01
               MO Center=  2.8D-01,  3.1D-01, -2.2D-03, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.456183   2 C  s                45     -0.289796  10 C  s         
-    30     -0.261877   6 C  s                43     -0.223340  10 C  py        
-     6     -0.171263   1 C  s         
+    15      0.456175   2 C  s                45     -0.289794  10 C  s         
+    30     -0.261876   6 C  s                43     -0.223346  10 C  py        
+     6     -0.171269   1 C  s                49     -0.124907  11 H  s         
+    51     -0.125365  12 H  s                 3      0.122176   1 C  px        
+    27     -0.115430   6 C  px               10     -0.111604   2 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.732007D-01
+ Vector    9  Occ=2.000000D+00  E=-4.732066D-01
               MO Center= -1.2D-01,  2.0D-01, -1.3D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.196858  10 C  px                3     -0.156492   1 C  px        
-    49     -0.157224  11 H  s         
+    42      0.196858  10 C  px                3     -0.156496   1 C  px        
+    49     -0.157226  11 H  s                12      0.142425   2 C  px        
+    46      0.135699  10 C  px               16      0.134913   2 C  px        
+     6      0.131062   1 C  s                14     -0.130494   2 C  pz        
+    15     -0.122007   2 C  s                19      0.120114   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.503878D-01
+ Vector   10  Occ=2.000000D+00  E=-4.503914D-01
               MO Center=  3.3D-01, -1.6D-01,  1.6D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.228127   6 C  px               30      0.199238   6 C  s         
-     4      0.171905   1 C  py               13      0.163544   2 C  py        
-    42     -0.159933  10 C  px        
+    27      0.228128   6 C  px               30      0.199265   6 C  s         
+     4      0.171904   1 C  py               13      0.163550   2 C  py        
+    42     -0.159933  10 C  px               36      0.135155   8 H  s         
+    43     -0.135272  10 C  py               51     -0.134879  12 H  s         
+    12     -0.127898   2 C  px               23     -0.123990   5 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.296316D-01
+ Vector   11  Occ=2.000000D+00  E=-4.296374D-01
               MO Center= -5.2D-01, -4.1D-01,  6.2D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.236482   1 C  pz                9      0.180064   1 C  pz        
-    28      0.169001   6 C  py               21      0.163596   4 H  s         
+     5      0.236488   1 C  pz                9      0.180069   1 C  pz        
+    28      0.168994   6 C  py               21      0.163595   4 H  s         
+    19     -0.139224   3 H  s                22      0.138209   4 H  s         
+     3     -0.131744   1 C  px               13      0.130006   2 C  py        
+    20     -0.126767   3 H  s                14      0.113179   2 C  pz        
 
- Vector   12  Occ=2.000000D+00  E=-3.873157D-01
+ Vector   12  Occ=2.000000D+00  E=-3.873200D-01
               MO Center= -1.0D-01, -3.5D-01,  8.7D-03, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.228025   1 C  pz               28     -0.196081   6 C  py        
-     9      0.184502   1 C  pz               19     -0.161107   3 H  s         
+     5      0.228027   1 C  pz               28     -0.196075   6 C  py        
+     9      0.184504   1 C  pz               19     -0.161110   3 H  s         
+    12     -0.149568   2 C  px               20     -0.148673   3 H  s         
+    35      0.147333   7 H  s                34      0.145169   7 H  s         
+    43     -0.133279  10 C  py               32     -0.126904   6 C  py        
 
- Vector   13  Occ=2.000000D+00  E=-3.737474D-01
+ Vector   13  Occ=2.000000D+00  E=-3.737512D-01
               MO Center= -4.6D-01, -2.0D-01,  1.7D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.284505   1 C  py                8      0.228605   1 C  py        
-    23     -0.203035   5 H  s                42      0.197601  10 C  px        
-    24     -0.191064   5 H  s                51      0.152633  12 H  s         
-    52      0.150620  12 H  s         
+     4      0.284519   1 C  py                8      0.228614   1 C  py        
+    23     -0.203037   5 H  s                42      0.197608  10 C  px        
+    24     -0.191063   5 H  s                51      0.152641  12 H  s         
+    52      0.150628  12 H  s                21      0.146822   4 H  s         
+    46      0.144586  10 C  px               22      0.136757   4 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.480911D-01
+ Vector   14  Occ=2.000000D+00  E=-3.480953D-01
               MO Center=  3.5D-01, -2.0D-01,  1.4D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.264060   1 C  px               12     -0.247331   2 C  px        
-    27      0.221670   6 C  px                7      0.205892   1 C  px        
-    37      0.203371   8 H  s                36      0.180021   8 H  s         
-    16     -0.171027   2 C  px        
+     3      0.264051   1 C  px               12     -0.247320   2 C  px        
+    27      0.221679   6 C  px                7      0.205884   1 C  px        
+    37      0.203367   8 H  s                36      0.180023   8 H  s         
+    16     -0.171021   2 C  px               31      0.143140   6 C  px        
+    52      0.141928  12 H  s                 6      0.135884   1 C  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.347348D-01
+ Vector   15  Occ=2.000000D+00  E=-3.347381D-01
               MO Center=  1.3D-01,  1.5D-01, -1.9D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.237263   2 C  py               39     -0.209270   9 H  s         
-    44      0.207751  10 C  pz               48      0.182664  10 C  pz        
-    29      0.176248   6 C  pz               17      0.170381   2 C  py        
+    13      0.237271   2 C  py               39     -0.209254   9 H  s         
+    44      0.207733  10 C  pz               48      0.182649  10 C  pz        
+    29      0.176258   6 C  pz               17      0.170381   2 C  py        
+    33      0.145049   6 C  pz               43     -0.143257  10 C  py        
+    50     -0.142625  11 H  s                42      0.132641  10 C  px        
 
- Vector   16  Occ=2.000000D+00  E=-1.895604D-01
+ Vector   16  Occ=2.000000D+00  E=-1.895619D-01
               MO Center=  7.0D-01, -1.4D-01, -7.5D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.337776   6 C  pz               18      0.293278   2 C  pz        
-    29      0.282123   6 C  pz               48     -0.280512  10 C  pz        
-    39      0.253237   9 H  s                14      0.238341   2 C  pz        
-    32      0.236946   6 C  py               44     -0.227906  10 C  pz        
-    28      0.208581   6 C  py        
+    33      0.337763   6 C  pz               18      0.293284   2 C  pz        
+    29      0.282115   6 C  pz               48     -0.280520  10 C  pz        
+    39      0.253238   9 H  s                14      0.238346   2 C  pz        
+    32      0.236948   6 C  py               44     -0.227909  10 C  pz        
+    28      0.208586   6 C  py               15     -0.119704   2 C  s         
 
- Vector   17  Occ=0.000000D+00  E= 4.078981D-03
+ Vector   17  Occ=0.000000D+00  E= 4.069007D-03
               MO Center=  1.7D-01,  5.6D-01, -1.1D+00, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.013716   9 H  s                45     -0.624234  10 C  s         
-    48      0.549851  10 C  pz               44      0.291134  10 C  pz        
-    50      0.254209  11 H  s                38      0.231563   9 H  s         
-    20      0.196135   3 H  s                 6     -0.192793   1 C  s         
-    15     -0.152232   2 C  s         
+    39      1.013677   9 H  s                45     -0.624247  10 C  s         
+    48      0.549857  10 C  pz               44      0.291143  10 C  pz        
+    50      0.254225  11 H  s                38      0.231566   9 H  s         
+    20      0.196094   3 H  s                 6     -0.192774   1 C  s         
+    15     -0.152207   2 C  s                30     -0.148636   6 C  s         
 
- Vector   18  Occ=0.000000D+00  E= 4.056564D-02
+ Vector   18  Occ=0.000000D+00  E= 4.056508D-02
               MO Center=  4.4D-01, -3.3D-01,  3.7D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.687545   2 C  pz               33     -0.499960   6 C  pz        
-    20      0.397082   3 H  s                14      0.364821   2 C  pz        
-    32     -0.307450   6 C  py               39      0.291242   9 H  s         
-    45      0.288047  10 C  s                30      0.255529   6 C  s         
-    29     -0.245818   6 C  pz               50     -0.242873  11 H  s         
+    18      0.687562   2 C  pz               33     -0.499974   6 C  pz        
+    20      0.397103   3 H  s                14      0.364826   2 C  pz        
+    32     -0.307449   6 C  py               39      0.291366   9 H  s         
+    45      0.287991  10 C  s                30      0.255483   6 C  s         
+    29     -0.245819   6 C  pz               50     -0.242855  11 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.335080D-01
-              MO Center= -1.2D-02, -1.9D-03,  1.6D-01, r^2= 6.2D+00
+ Vector   19  Occ=0.000000D+00  E= 1.335072D-01
+              MO Center= -1.2D-02, -1.8D-03,  1.6D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.401876   1 C  s                52     -0.954099  12 H  s         
-    24     -0.872315   5 H  s                45      0.767168  10 C  s         
-    22     -0.684780   4 H  s                37     -0.647514   8 H  s         
-    30      0.546978   6 C  s                47      0.496741  10 C  py        
-    20     -0.492892   3 H  s                31      0.461340   6 C  px        
+     6      1.401903   1 C  s                52     -0.954148  12 H  s         
+    24     -0.872289   5 H  s                45      0.767227  10 C  s         
+    22     -0.684845   4 H  s                37     -0.647452   8 H  s         
+    30      0.546889   6 C  s                47      0.496766  10 C  py        
+    20     -0.492893   3 H  s                31      0.461306   6 C  px        
 
- Vector   20  Occ=0.000000D+00  E= 1.636746D-01
+ Vector   20  Occ=0.000000D+00  E= 1.636697D-01
               MO Center= -4.2D-01,  8.1D-01, -2.9D-02, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.201158  11 H  s                22      0.889270   4 H  s         
-    46      0.875806  10 C  px               52     -0.843600  12 H  s         
-     7      0.726948   1 C  px               48     -0.371787  10 C  pz        
-    47     -0.367110  10 C  py               37     -0.351649   8 H  s         
-    24     -0.326239   5 H  s                20      0.308285   3 H  s         
+    50      1.201150  11 H  s                22      0.889400   4 H  s         
+    46      0.875788  10 C  px               52     -0.843571  12 H  s         
+     7      0.726937   1 C  px               48     -0.371776  10 C  pz        
+    47     -0.367161  10 C  py               37     -0.351513   8 H  s         
+    24     -0.326445   5 H  s                20      0.308236   3 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.728345D-01
+ Vector   21  Occ=0.000000D+00  E= 1.728332D-01
               MO Center= -2.2D-01, -7.8D-01,  5.7D-01, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.061235   5 H  s                 8      0.979767   1 C  py        
-    35      0.903172   7 H  s                22     -0.886076   4 H  s         
-    37     -0.716899   8 H  s                32      0.587001   6 C  py        
-    33     -0.392030   6 C  pz               52     -0.271275  12 H  s         
-     4      0.263518   1 C  py               47      0.253873  10 C  py        
+    24      1.061161   5 H  s                 8      0.979747   1 C  py        
+    35      0.903181   7 H  s                22     -0.885987   4 H  s         
+    37     -0.716869   8 H  s                32      0.586952   6 C  py        
+    33     -0.392045   6 C  pz               52     -0.271365  12 H  s         
+     4      0.263513   1 C  py               47      0.253731  10 C  py        
 
- Vector   22  Occ=0.000000D+00  E= 1.827960D-01
+ Vector   22  Occ=0.000000D+00  E= 1.827913D-01
               MO Center= -6.9D-01,  3.1D-01, -1.8D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.747888   1 C  s                45     -1.272514  10 C  s         
-    50      1.082382  11 H  s                20     -1.007739   3 H  s         
-    52      0.733014  12 H  s                22     -0.708391   4 H  s         
-    24     -0.591851   5 H  s                47     -0.543182  10 C  py        
-    17      0.310561   2 C  py               48     -0.303572  10 C  pz        
+     6      1.747812   1 C  s                45     -1.272628  10 C  s         
+    50      1.082420  11 H  s                20     -1.007657   3 H  s         
+    52      0.733139  12 H  s                22     -0.708346   4 H  s         
+    24     -0.591950   5 H  s                47     -0.543215  10 C  py        
+    17      0.310557   2 C  py               48     -0.303576  10 C  pz        
 
- Vector   23  Occ=0.000000D+00  E= 2.054545D-01
-              MO Center=  8.7D-01, -1.3D-01,  1.7D-01, r^2= 5.7D+00
+ Vector   23  Occ=0.000000D+00  E= 2.054570D-01
+              MO Center=  8.6D-01, -1.3D-01,  1.7D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.586487   6 C  s                45     -1.336012  10 C  s         
-    37     -1.065443   8 H  s                35     -0.978432   7 H  s         
-    52      0.768408  12 H  s                20      0.728587   3 H  s         
-    15      0.647840   2 C  s                 6     -0.615375   1 C  s         
-    50      0.567793  11 H  s                 9      0.498768   1 C  pz        
+    30      1.585842   6 C  s                45     -1.335956  10 C  s         
+    37     -1.065109   8 H  s                35     -0.978129   7 H  s         
+    52      0.768259  12 H  s                20      0.729536   3 H  s         
+    15      0.648383   2 C  s                 6     -0.615482   1 C  s         
+    50      0.567701  11 H  s                 9      0.499585   1 C  pz        
 
- Vector   24  Occ=0.000000D+00  E= 2.111467D-01
-              MO Center= -7.5D-01, -8.5D-01,  9.2D-04, r^2= 4.7D+00
+ Vector   24  Occ=0.000000D+00  E= 2.111465D-01
+              MO Center= -7.5D-01, -8.5D-01,  1.4D-03, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.353098   3 H  s                 9      1.214428   1 C  pz        
-    30     -1.115534   6 C  s                22     -0.847752   4 H  s         
-    24     -0.812779   5 H  s                37      0.617026   8 H  s         
-    35      0.543950   7 H  s                15      0.540602   2 C  s         
-    18     -0.334961   2 C  pz                5      0.311016   1 C  pz        
+    20      1.352664   3 H  s                 9      1.214102   1 C  pz        
+    30     -1.116574   6 C  s                22     -0.847621   4 H  s         
+    24     -0.812730   5 H  s                37      0.617781   8 H  s         
+    35      0.544533   7 H  s                15      0.540157   2 C  s         
+    18     -0.334721   2 C  pz                5      0.310932   1 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.459149D-01
+ Vector   25  Occ=0.000000D+00  E= 2.459143D-01
               MO Center=  2.6D-01, -1.5D-01,  3.5D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35     -0.966536   7 H  s                24      0.907613   5 H  s         
-    52     -0.903639  12 H  s                46      0.884525  10 C  px        
-    50      0.864072  11 H  s                37      0.827986   8 H  s         
-     7     -0.726028   1 C  px               22     -0.685599   4 H  s         
-    32     -0.645627   6 C  py                6     -0.595972   1 C  s         
+    35     -0.966510   7 H  s                24      0.907610   5 H  s         
+    52     -0.903639  12 H  s                46      0.884530  10 C  px        
+    50      0.864024  11 H  s                37      0.827985   8 H  s         
+     7     -0.726156   1 C  px               22     -0.685488   4 H  s         
+    32     -0.645604   6 C  py                6     -0.596191   1 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.642354D-01
+ Vector   26  Occ=0.000000D+00  E= 2.642328D-01
               MO Center= -3.3D-01, -2.8D-01,  1.9D-01, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.904837   2 C  s                 6     -1.163556   1 C  s         
-     7     -0.963153   1 C  px               45     -0.905013  10 C  s         
-    47      0.853190  10 C  py                8     -0.809591   1 C  py        
-    30     -0.796038   6 C  s                16     -0.748193   2 C  px        
-    35      0.732761   7 H  s                31      0.575756   6 C  px        
+    15      2.904762   2 C  s                 6     -1.163413   1 C  s         
+     7     -0.963044   1 C  px               45     -0.905067  10 C  s         
+    47      0.853268  10 C  py                8     -0.809622   1 C  py        
+    30     -0.796130   6 C  s                16     -0.748138   2 C  px        
+    35      0.732952   7 H  s                31      0.575722   6 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.633127D-01
+ Vector   27  Occ=0.000000D+00  E= 3.633111D-01
               MO Center=  3.3D-01,  2.6D-01, -5.7D-02, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.951724   2 C  py               45     -1.824576  10 C  s         
-    47      1.718299  10 C  py               16      1.626335   2 C  px        
-    15      1.468317   2 C  s                32     -1.343689   6 C  py        
-     7      1.172589   1 C  px                6      1.048027   1 C  s         
-    37      0.989546   8 H  s                35     -0.962100   7 H  s         
+    17      1.951777   2 C  py               45     -1.824532  10 C  s         
+    47      1.718292  10 C  py               16      1.626267   2 C  px        
+    15      1.468164   2 C  s                32     -1.343704   6 C  py        
+     7      1.172613   1 C  px                6      1.048038   1 C  s         
+    37      0.989634   8 H  s                35     -0.962172   7 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.337698D-01
+ Vector   28  Occ=0.000000D+00  E= 4.337756D-01
               MO Center=  9.6D-01, -4.5D-01,  2.7D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.720560   6 C  s                31     -2.444765   6 C  px        
-    16     -2.412135   2 C  px               15     -1.840570   2 C  s         
-    17      1.834205   2 C  py               32      1.036321   6 C  py        
-    46      0.891351  10 C  px               18     -0.883395   2 C  pz        
-    47      0.872906  10 C  py                8     -0.859058   1 C  py        
+    30      2.720655   6 C  s                31     -2.444822   6 C  px        
+    16     -2.412215   2 C  px               15     -1.840775   2 C  s         
+    17      1.834123   2 C  py               32      1.036355   6 C  py        
+    46      0.891348  10 C  px               18     -0.883405   2 C  pz        
+    47      0.872827  10 C  py                8     -0.859062   1 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.441639D-01
+ Vector   29  Occ=0.000000D+00  E= 6.441593D-01
               MO Center= -5.2D-01,  3.8D-02, -7.9D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.602654   1 C  py               46     -0.531877  10 C  px        
-     4     -0.465208   1 C  py               42      0.414591  10 C  px        
-    23      0.391350   5 H  s                 9     -0.344723   1 C  pz        
-    47     -0.336121  10 C  py               43      0.333868  10 C  py        
-    27     -0.303863   6 C  px               21     -0.288801   4 H  s         
+     8      0.602641   1 C  py               46     -0.531881  10 C  px        
+     4     -0.465214   1 C  py               42      0.414602  10 C  px        
+    23      0.391339   5 H  s                 9     -0.344733   1 C  pz        
+    47     -0.336116  10 C  py               43      0.333869  10 C  py        
+    27     -0.303845   6 C  px               21     -0.288795   4 H  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.773526D-01
+              MO Center= -3.0D-01, -4.1D-01, -1.3D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.854325   1 C  px                3     -0.630976   1 C  px        
+    46     -0.530730  10 C  px               16      0.505181   2 C  px        
+    32     -0.473965   6 C  py                9     -0.423205   1 C  pz        
+    47      0.387908  10 C  py               39      0.355874   9 H  s         
+     6      0.313737   1 C  s                28      0.292033   6 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.180074D-01
+              MO Center= -3.9D-01, -2.7D-01,  2.2D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.677291   1 C  px                8      0.636475   1 C  py        
+     9      0.561695   1 C  pz               16      0.490358   2 C  px        
+    15     -0.450893   2 C  s                 3     -0.437820   1 C  px        
+    48      0.436373  10 C  pz               44     -0.418022  10 C  pz        
+    14     -0.384605   2 C  pz               19      0.360235   3 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.397747D-01
+              MO Center=  2.0D-02,  2.8D-01, -1.4D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.728944  10 C  py                9      0.635602   1 C  pz        
+    44      0.527511  10 C  pz               16     -0.508578   2 C  px        
+    48     -0.453101  10 C  pz               43     -0.437890  10 C  py        
+    15      0.387388   2 C  s                29     -0.379500   6 C  pz        
+     7     -0.355092   1 C  px               33      0.332637   6 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.742747D-01
+              MO Center=  3.1D-01,  3.9D-01, -5.3D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.090421   9 H  s                18      0.846070   2 C  pz        
+    38     -0.642966   9 H  s                 9     -0.585061   1 C  pz        
+    48      0.522861  10 C  pz               47      0.435847  10 C  py        
+    31      0.414341   6 C  px                7     -0.410101   1 C  px        
+    14     -0.396340   2 C  pz               33     -0.354139   6 C  pz        
+
+ Vector   34  Occ=0.000000D+00  E= 7.925379D-01
+              MO Center=  5.8D-01,  2.8D-01, -1.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.871249   2 C  pz               33     -0.838172   6 C  pz        
+    47     -0.790371  10 C  py               48     -0.759627  10 C  pz        
+    29      0.641434   6 C  pz               44      0.572520  10 C  pz        
+    16      0.500274   2 C  px               30     -0.494031   6 C  s         
+     8      0.422982   1 C  py               15     -0.361365   2 C  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.018913D-01
+              MO Center=  4.9D-01, -1.9D-01,  1.4D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.859027   2 C  px                9     -0.771929   1 C  pz        
+    30     -0.681956   6 C  s                28     -0.577762   6 C  py        
+    32      0.540229   6 C  py               29     -0.452184   6 C  pz        
+    48     -0.442748  10 C  pz               17     -0.428534   2 C  py        
+    18      0.411027   2 C  pz               44      0.379166  10 C  pz        
+
+ Vector   36  Occ=0.000000D+00  E= 8.589187D-01
+              MO Center=  1.6D-01, -1.6D-01,  2.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.112871   2 C  py               47      0.891906  10 C  py        
+    18     -0.846563   2 C  pz                7      0.644268   1 C  px        
+    13     -0.586138   2 C  py               34      0.484602   7 H  s         
+    14      0.462765   2 C  pz               45     -0.427703  10 C  s         
+     8      0.371148   1 C  py               39     -0.370108   9 H  s         
+
+ Vector   37  Occ=0.000000D+00  E= 8.702007D-01
+              MO Center=  7.4D-01, -4.3D-01,  3.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.881640   2 C  px                7      0.692358   1 C  px        
+    12     -0.680911   2 C  px               31      0.650718   6 C  px        
+    36     -0.596919   8 H  s                27     -0.443767   6 C  px        
+    34     -0.404612   7 H  s                33      0.389269   6 C  pz        
+    17      0.358055   2 C  py               32     -0.313290   6 C  py        
+
+ Vector   38  Occ=0.000000D+00  E= 9.083118D-01
+              MO Center= -3.6D-01, -1.1D-01, -1.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.663257   2 C  py                8     -1.310432   1 C  py        
+    30      0.839053   6 C  s                45     -0.740038  10 C  s         
+    16     -0.715466   2 C  px               22      0.682578   4 H  s         
+    50      0.632546  11 H  s                 7      0.597715   1 C  px        
+    48     -0.565128  10 C  pz                4      0.529447   1 C  py        
+
+ Vector   39  Occ=0.000000D+00  E= 9.729467D-01
+              MO Center=  3.0D-01,  2.1D-01, -2.7D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.346816   2 C  px               46     -1.067165  10 C  px        
+    30     -0.847965   6 C  s                52      0.850356  12 H  s         
+     8      0.722733   1 C  py                6      0.694406   1 C  s         
+    39     -0.642567   9 H  s                32     -0.614623   6 C  py        
+    37      0.587709   8 H  s                51     -0.517079  12 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.988494D-01
+              MO Center= -4.1D-01, -1.1D-01, -9.5D-02, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -1.166888  10 C  px                9      1.124468   1 C  pz        
+    17      0.946791   2 C  py               24     -0.898813   5 H  s         
+     8     -0.849679   1 C  py               45     -0.812160  10 C  s         
+    20      0.725013   3 H  s                52      0.726947  12 H  s         
+    50     -0.665876  11 H  s                 7      0.634758   1 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.035300D+00
+              MO Center= -1.9D-01,  2.0D-01, -9.7D-03, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      0.952249  11 H  s                32      0.938460   6 C  py        
+    46      0.841004  10 C  px               16     -0.791305   2 C  px        
+    20      0.667095   3 H  s                35      0.631752   7 H  s         
+    18     -0.609138   2 C  pz               49     -0.603678  11 H  s         
+     6     -0.596440   1 C  s                17     -0.599020   2 C  py        
+
+ Vector   42  Occ=0.000000D+00  E= 1.064786D+00
+              MO Center= -3.0D-01, -4.0D-01,  1.5D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.056863   4 H  s                32      1.035563   6 C  py        
+    37     -0.936054   8 H  s                35      0.915930   7 H  s         
+    20     -0.770046   3 H  s                46     -0.731027  10 C  px        
+     8     -0.725244   1 C  py               31      0.674711   6 C  px        
+    50     -0.644277  11 H  s                19      0.551986   3 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.084245D+00
+              MO Center=  7.8D-02, -3.7D-01,  7.4D-02, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      1.046852   8 H  s                20     -0.784411   3 H  s         
+    35     -0.773964   7 H  s                31     -0.698325   6 C  px        
+    32     -0.659222   6 C  py               21     -0.630198   4 H  s         
+    22      0.629346   4 H  s                52     -0.601647  12 H  s         
+    33      0.586122   6 C  pz               19      0.490488   3 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.093560D+00
+              MO Center= -7.9D-01, -7.9D-01,  2.7D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.933509   5 H  s                24     -0.828964   5 H  s         
+    46      0.643331  10 C  px               32     -0.548372   6 C  py        
+    21     -0.483666   4 H  s                20      0.429744   3 H  s         
+    31     -0.392083   6 C  px               19     -0.376266   3 H  s         
+    45      0.363003  10 C  s                18      0.356937   2 C  pz        
+
+ Vector   45  Occ=0.000000D+00  E= 1.138306D+00
+              MO Center=  2.2D-01,  7.2D-01, -1.1D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.610835   2 C  py               47      1.412805  10 C  py        
+    52     -1.015111  12 H  s                50     -0.910265  11 H  s         
+    31     -0.746890   6 C  px               49      0.562032  11 H  s         
+    16     -0.543577   2 C  px               35      0.542685   7 H  s         
+    51      0.539530  12 H  s                43     -0.530843  10 C  py        
+
+ Vector   46  Occ=0.000000D+00  E= 1.142213D+00
+              MO Center= -2.2D-01, -5.3D-01,  2.7D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.990084   5 H  s                35     -0.819132   7 H  s         
+    31      0.751738   6 C  px               46      0.656043  10 C  px        
+     7      0.588616   1 C  px               37     -0.578826   8 H  s         
+    23     -0.566122   5 H  s                22      0.547824   4 H  s         
+    32     -0.537184   6 C  py                9     -0.529380   1 C  pz        
+
+ Vector   47  Occ=0.000000D+00  E= 1.215428D+00
+              MO Center=  2.5D-01,  3.5D-01, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      3.204843   2 C  px               30     -1.967887   6 C  s         
+    46     -1.352497  10 C  px               31      1.218697   6 C  px        
+    17     -1.113156   2 C  py                6      0.965047   1 C  s         
+    45      0.944195  10 C  s                15      0.908961   2 C  s         
+    18      0.787447   2 C  pz               12     -0.681522   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.470032D+00
+              MO Center=  3.2D-01, -4.3D-01,  7.6D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.224896   2 C  px               30     -1.870976   6 C  s         
+    45     -1.870598  10 C  s                17      1.771884   2 C  py        
+    32     -1.274624   6 C  py               26      0.861375   6 C  s         
+     7      0.820148   1 C  px               37      0.781835   8 H  s         
+    31     -0.766810   6 C  px               11      0.708938   2 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.508990D+00
+              MO Center=  7.8D-01, -5.5D-01,  2.4D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.812020   2 C  py               30      2.365024   6 C  s         
+     6      1.742715   1 C  s                45     -1.665738  10 C  s         
+    18     -1.534950   2 C  pz               32     -1.355141   6 C  py        
+    31     -1.187894   6 C  px               26     -1.113033   6 C  s         
+    35     -0.997069   7 H  s                33      0.939869   6 C  pz        
+
+ Vector   50  Occ=0.000000D+00  E= 1.709498D+00
+              MO Center=  2.8D-01,  7.9D-01, -1.6D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      3.819362  10 C  s                15     -2.057867   2 C  s         
+    41     -1.727160  10 C  s                 6      1.368877   1 C  s         
+    17     -1.036215   2 C  py               30     -1.017844   6 C  s         
+    47     -0.730046  10 C  py               52     -0.670393  12 H  s         
+    26      0.612017   6 C  s                48      0.579171  10 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.850666D+00
+              MO Center=  1.2D-01, -3.3D-01,  1.1D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30     -3.446138   6 C  s                15      3.386155   2 C  s         
+     6      2.939056   1 C  s                16      2.343591   2 C  px        
+    45     -2.176613  10 C  s                 2     -1.202942   1 C  s         
+    11     -1.193528   2 C  s                32     -1.147159   6 C  py        
+    26      1.040343   6 C  s                17      0.997836   2 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.054854D+00
+              MO Center= -4.8D-01, -3.5D-01, -6.5D-02, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.211875   1 C  s                15     -3.841234   2 C  s         
+    30      1.555795   6 C  s                 2     -1.496637   1 C  s         
+    11      1.401323   2 C  s                17      1.084075   2 C  py        
+     7      0.837405   1 C  px               16      0.733235   2 C  px        
+    45     -0.725400  10 C  s                41      0.635924  10 C  s         
 
 
  center of mass
  --------------
- x =   0.11982495 y =  -0.16284243 z =   0.06333627
+ x =   0.11982874 y =  -0.16284562 z =   0.06333024
 
  moments of inertia (a.u.)
  ------------------
-         194.236856700023         -19.793323773371         -11.283546468630
-         -19.793323773371         227.428426286015          54.858865195174
-         -11.283546468630          54.858865195174         348.214733795620
+         194.236363263847         -19.793625807357         -11.284196265468
+         -19.793625807357         227.427475391413          54.858388170715
+         -11.284196265468          54.858388170715         348.213229171588
 
      Multipole analysis of the density
      ---------------------------------
@@ -23261,72 +35664,18 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.313732     -1.661740     -1.661740      3.009749
-     1   0 1 0      0.164538      2.732665      2.732665     -5.300793
-     1   0 0 1     -0.062330     -0.830322     -0.830322      1.598314
+     1   1 0 0     -0.313620     -1.661732     -1.661732      3.009845
+     1   0 1 0      0.164431      2.732652      2.732652     -5.300874
+     1   0 0 1     -0.062280     -0.830220     -0.830220      1.598161
 
-     2   2 0 0    -19.725964    -71.860908    -71.860908    123.995852
-     2   1 1 0      0.807398     -6.335164     -6.335164     13.477726
-     2   1 0 1     -0.373471     -3.412331     -3.412331      6.451190
-     2   0 2 0    -19.573500    -61.047780    -61.047780    102.522061
-     2   0 1 1      0.135739     17.064925     17.064925    -33.994111
-     2   0 0 2    -20.978975    -24.427427    -24.427427     27.875880
+     2   2 0 0    -19.725494    -71.860373    -71.860373    123.995253
+     2   1 1 0      0.807282     -6.335299     -6.335299     13.477880
+     2   1 0 1     -0.373397     -3.412452     -3.412452      6.451507
+     2   0 2 0    -19.573236    -61.047486    -61.047486    102.521737
+     2   0 1 1      0.135742     17.064743     17.064743    -33.993744
+     2   0 0 2    -20.978838    -24.427377    -24.427377     27.875917
 
 
- Parallel integral file used      23 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.305076  -1.468155   0.308328   -0.002447  -0.002784  -0.007440
-   2 C       0.231137  -0.157971   0.146875   -0.014571   0.045504  -0.059203
-   3 H      -2.878920  -2.166702  -1.523629    0.003056   0.002662   0.010880
-   4 H      -3.767017  -0.194039   0.962119    0.006199  -0.006774  -0.003092
-   5 H      -2.227746  -3.056845   1.589010   -0.001993   0.007042  -0.005230
-   6 C       2.391718  -1.332820   0.760767   -0.005715  -0.001330  -0.025008
-   7 H       2.408686  -2.927370   2.000911    0.000263   0.018682   0.005929
-   8 H       4.169149  -0.322322   0.606307   -0.001986  -0.000117  -0.000081
-   9 H       0.593118   0.333227  -2.806906    0.025574  -0.082737  -0.004840
-  10 C       0.301130   2.322784  -0.890091   -0.019761   0.014951   0.068547
-  11 H      -1.151735   3.631596  -0.256240    0.012381   0.003168   0.022890
-  12 H       2.150759   3.218630  -0.928531   -0.001000   0.001733  -0.003352
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
- neb: finished bead                     7
- neb: final energy  -156.24835229477219     
- neb: running bead                     8
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
             General Information
             -------------------
           SCF calculation type: DFT
@@ -23341,9 +35690,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -23372,7 +35721,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -23384,315 +35733,697 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.305066  -1.468158   0.308315   -0.002445  -0.002783  -0.007441
+   2 C       0.231148  -0.157994   0.146843   -0.014563   0.045492  -0.059201
+   3 H      -2.878926  -2.166698  -1.523633    0.003057   0.002662   0.010882
+   4 H      -3.767008  -0.194039   0.962128    0.006197  -0.006774  -0.003092
+   5 H      -2.227740  -3.056844   1.589000   -0.001994   0.007042  -0.005229
+   6 C       2.391716  -1.332808   0.760778   -0.005723  -0.001324  -0.025010
+   7 H       2.408675  -2.927345   2.000914    0.000263   0.018685   0.005929
+   8 H       4.169135  -0.322322   0.606320   -0.001987  -0.000119  -0.000081
+   9 H       0.593105   0.333215  -2.806916    0.025573  -0.082732  -0.004840
+  10 C       0.301131   2.322783  -0.890087   -0.019755   0.014950   0.068544
+  11 H      -1.151727   3.631604  -0.256198    0.012380   0.003169   0.022889
+  12 H       2.150759   3.218620  -0.928545   -0.001002   0.001732  -0.003352
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ neb: finished bead                     7
+ neb: final energy  -156.24834911301900     
+ neb: running bead                     8
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    151.6
-   Time prior to 1st pass:    151.6
+   Time after variat. SCF:     26.8
+   Time prior to 1st pass:     26.8
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215829
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.943D+05 #integrals = 8.897D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1151002
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3152739942 -2.77D+02  5.58D-04  6.31D-04   152.4
- d= 0,ls=0.0,diis     2   -156.3153984015 -1.24D-04  1.11D-04  1.28D-05   152.7
- d= 0,ls=0.0,diis     3   -156.3153976539  7.48D-07  7.49D-05  2.23D-05   153.0
- d= 0,ls=0.0,diis     4   -156.3154004225 -2.77D-06  2.11D-05  9.66D-07   153.3
- d= 0,ls=0.0,diis     5   -156.3154005582 -1.36D-07  4.50D-06  7.43D-08   153.6
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3154005674 -9.27D-09  1.13D-06  2.57D-09   153.9
- d= 0,ls=0.0,diis     7   -156.3154005678 -4.02D-10  4.88D-07  1.49D-10   154.2
+ d= 0,ls=0.0,diis     1   -156.3152685835 -2.77D+02  5.58D-04  6.30D-04    26.9
+ d= 0,ls=0.0,diis     2   -156.3153927335 -1.24D-04  1.15D-04  1.35D-05    26.9
+ d= 0,ls=0.0,diis     3   -156.3153917264  1.01D-06  7.83D-05  2.50D-05    27.0
+ d= 0,ls=0.0,diis     4   -156.3153948513 -3.12D-06  2.07D-05  9.08D-07    27.0
+ d= 0,ls=0.0,diis     5   -156.3153949796 -1.28D-07  4.41D-06  7.15D-08    27.0
 
 
-         Total DFT energy =     -156.315400567839
-      One electron energy =     -447.965593718741
-           Coulomb energy =      195.243932172413
-    Exchange-Corr. energy =      -24.597424350801
- Nuclear repulsion energy =      121.003685329290
+         Total DFT energy =     -156.315394979586
+      One electron energy =     -447.966184618439
+           Coulomb energy =      195.244588103173
+    Exchange-Corr. energy =      -24.597464262569
+ Nuclear repulsion energy =      121.003665798249
 
- Numeric. integr. density =       31.999984116471
+ Numeric. integr. density =       31.999984121811
 
-     Total iterative time =      2.6s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.008745D+01
+ Vector    1  Occ=2.000000D+00  E=-1.012816D+01
+              MO Center=  1.4D-01, -7.4D-02,  7.0D-02, r^2= 9.4D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.970026   2 C  s                40     -0.175883  10 C  s         
+    11      0.109556   2 C  s                15     -0.099332   2 C  s         
+    30      0.031817   6 C  s                45      0.031115  10 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.012652D+01
+              MO Center=  1.7D-01,  1.1D+00, -5.3D-01, r^2= 9.6D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.970261  10 C  s                10      0.175646   2 C  s         
+    41      0.109763  10 C  s                45     -0.086631  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011209D+01
+              MO Center= -1.2D+00, -8.0D-01,  1.7D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.985881   1 C  s                 2      0.112689   1 C  s         
+     6     -0.095818   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.008744D+01
               MO Center=  1.3D+00, -7.0D-01,  4.9D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985403   6 C  s         
+    25      0.985403   6 C  s                26      0.106859   6 C  s         
+    30     -0.082017   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.214035D-01
+ Vector    5  Occ=2.000000D+00  E=-8.214025D-01
               MO Center=  1.1D-01,  1.1D-02, -4.2D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.354569   2 C  s                45      0.259268  10 C  s         
-     6      0.199961   1 C  s                11      0.169504   2 C  s         
-    10     -0.166128   2 C  s                30      0.165937   6 C  s         
+    15      0.354567   2 C  s                45      0.259268  10 C  s         
+     6      0.199974   1 C  s                11      0.169502   2 C  s         
+    10     -0.166127   2 C  s                30      0.165928   6 C  s         
+    40     -0.112792  10 C  s                41      0.111551  10 C  s         
+    26      0.101162   6 C  s                 2      0.091249   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.976870D-01
+ Vector    6  Occ=2.000000D+00  E=-6.976897D-01
               MO Center= -6.8D-01, -2.4D-01, -2.2D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.540319   1 C  s                45     -0.357903  10 C  s         
-     1     -0.176602   1 C  s                 2      0.166790   1 C  s         
+     6      0.540318   1 C  s                45     -0.357906  10 C  s         
+     1     -0.176601   1 C  s                 2      0.166790   1 C  s         
+    40      0.118016  10 C  s                41     -0.111844  10 C  s         
+    13     -0.110720   2 C  py               12     -0.106691   2 C  px        
+    23      0.106709   5 H  s                19      0.102545   3 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.736726D-01
+ Vector    7  Occ=2.000000D+00  E=-6.736688D-01
               MO Center=  5.9D-01, -1.4D-01,  1.7D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.421350   6 C  s                45     -0.344917  10 C  s         
-    26      0.178264   6 C  s                25     -0.170844   6 C  s         
-     6     -0.160663   1 C  s                12      0.150580   2 C  px        
+    30      0.421346   6 C  s                45     -0.344910  10 C  s         
+    26      0.178264   6 C  s                25     -0.170845   6 C  s         
+     6     -0.160660   1 C  s                12      0.150579   2 C  px        
+    13     -0.123100   2 C  py               40      0.113313  10 C  s         
+    41     -0.110173  10 C  s                34      0.104419   7 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.216743D-01
+ Vector    8  Occ=2.000000D+00  E=-5.216741D-01
               MO Center=  3.3D-01,  8.7D-02,  8.0D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.462463   2 C  s                45     -0.259524  10 C  s         
-    30     -0.253954   6 C  s                43     -0.197640  10 C  py        
-     6     -0.178279   1 C  s                27     -0.150161   6 C  px        
+    15      0.462457   2 C  s                45     -0.259525  10 C  s         
+    30     -0.253945   6 C  s                43     -0.197644  10 C  py        
+     6     -0.178282   1 C  s                27     -0.150147   6 C  px        
+     3      0.140770   1 C  px               10     -0.123289   2 C  s         
+    11      0.121937   2 C  s                51     -0.117757  12 H  s         
 
  Vector    9  Occ=2.000000D+00  E=-4.655124D-01
               MO Center= -4.9D-02,  2.8D-01, -1.6D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.178322  10 C  py               49      0.172687  11 H  s         
-    42     -0.151375  10 C  px        
+    43      0.178317  10 C  py               49      0.172692  11 H  s         
+    42     -0.151386  10 C  px               14      0.141808   2 C  pz        
+     3      0.136239   1 C  px               50      0.126833  11 H  s         
+    47      0.122590  10 C  py               19     -0.118957   3 H  s         
+    27     -0.116218   6 C  px                5      0.112590   1 C  pz        
 
- Vector   10  Occ=2.000000D+00  E=-4.496340D-01
+ Vector   10  Occ=2.000000D+00  E=-4.496337D-01
               MO Center=  3.4D-01, -1.5D-01,  1.5D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.207976   6 C  px               42     -0.188745  10 C  px        
-     4      0.180982   1 C  py               30      0.179203   6 C  s         
-    12     -0.177527   2 C  px        
+    27      0.207980   6 C  px               42     -0.188741  10 C  px        
+     4      0.180988   1 C  py               30      0.179216   6 C  s         
+    12     -0.177507   2 C  px               51     -0.144744  12 H  s         
+    46     -0.136180  10 C  px               23     -0.133252   5 H  s         
+    16     -0.132537   2 C  px                8      0.126179   1 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.322790D-01
+ Vector   11  Occ=2.000000D+00  E=-4.322796D-01
               MO Center= -1.3D-01, -3.3D-01,  1.0D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.209109   6 C  py               21      0.163439   4 H  s         
-    44      0.157348  10 C  pz                3     -0.151012   1 C  px        
+    28      0.209106   6 C  py               21      0.163447   4 H  s         
+    44      0.157331  10 C  pz                3     -0.151022   1 C  px        
+     5      0.145926   1 C  pz               13      0.143191   2 C  py        
+    22      0.139849   4 H  s                32      0.134686   6 C  py        
+    34     -0.134670   7 H  s                 4      0.126344   1 C  py        
 
- Vector   12  Occ=2.000000D+00  E=-3.944297D-01
+ Vector   12  Occ=2.000000D+00  E=-3.944299D-01
               MO Center= -6.0D-01, -3.1D-01, -1.4D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.290585   1 C  pz                9      0.231461   1 C  pz        
-    19     -0.202415   3 H  s                20     -0.184133   3 H  s         
+     5      0.290576   1 C  pz                9      0.231455   1 C  pz        
+    19     -0.202410   3 H  s                20     -0.184130   3 H  s         
+    43     -0.138261  10 C  py               49     -0.129285  11 H  s         
+    28     -0.125168   6 C  py               44     -0.125414  10 C  pz        
+    47     -0.125416  10 C  py               38      0.112301   9 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.712384D-01
+ Vector   13  Occ=2.000000D+00  E=-3.712402D-01
               MO Center= -4.3D-01, -3.9D-01,  2.3D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.260377   1 C  py                8      0.211583   1 C  py        
-    23     -0.209772   5 H  s                24     -0.197593   5 H  s         
-    42      0.172158  10 C  px               27     -0.156474   6 C  px        
+     4      0.260382   1 C  py                8      0.211586   1 C  py        
+    23     -0.209777   5 H  s                24     -0.197597   5 H  s         
+    42      0.172173  10 C  px               27     -0.156460   6 C  px        
+    21      0.147355   4 H  s                22      0.140814   4 H  s         
+    51      0.132113  12 H  s                52      0.129106  12 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.484021D-01
-              MO Center=  1.7D-01,  4.7D-02,  7.6D-03, r^2= 3.2D+00
+ Vector   14  Occ=2.000000D+00  E=-3.484036D-01
+              MO Center=  1.7D-01,  4.7D-02,  7.7D-03, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.263072   1 C  px               12     -0.263971   2 C  px        
-     7      0.204563   1 C  px               27      0.204398   6 C  px        
-    42      0.184840  10 C  px               52      0.178498  12 H  s         
-    16     -0.171759   2 C  px               37      0.167722   8 H  s         
-    51      0.154499  12 H  s                46      0.153172  10 C  px        
+     3      0.263077   1 C  px               12     -0.263975   2 C  px        
+     7      0.204566   1 C  px               27      0.204421   6 C  px        
+    42      0.184824  10 C  px               52      0.178481  12 H  s         
+    16     -0.171763   2 C  px               37      0.167738   8 H  s         
+    51      0.154485  12 H  s                46      0.153160  10 C  px        
 
- Vector   15  Occ=2.000000D+00  E=-3.291215D-01
+ Vector   15  Occ=2.000000D+00  E=-3.291188D-01
               MO Center=  2.9D-01,  1.8D-01, -1.4D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.263275   2 C  py               44      0.235255  10 C  pz        
-    48      0.198243  10 C  pz               17      0.195206   2 C  py        
-    39     -0.182393   9 H  s                29      0.169000   6 C  pz        
-    35      0.158159   7 H  s                43     -0.156818  10 C  py        
+    13      0.263274   2 C  py               44      0.235247  10 C  pz        
+    48      0.198239  10 C  pz               17      0.195207   2 C  py        
+    39     -0.182404   9 H  s                29      0.169002   6 C  pz        
+    35      0.158160   7 H  s                43     -0.156824  10 C  py        
+    34      0.141352   7 H  s                33      0.139466   6 C  pz        
 
- Vector   16  Occ=2.000000D+00  E=-2.199851D-01
+ Vector   16  Occ=2.000000D+00  E=-2.199795D-01
               MO Center=  6.6D-01, -2.8D-01,  7.1D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.312491   2 C  pz               33      0.314015   6 C  pz        
-    14      0.282267   2 C  pz               29      0.278299   6 C  pz        
-    32      0.224512   6 C  py               28      0.208538   6 C  py        
-    39      0.206958   9 H  s                48     -0.170861  10 C  pz        
-    44     -0.167388  10 C  pz        
+    18      0.312497   2 C  pz               33      0.314010   6 C  pz        
+    14      0.282268   2 C  pz               29      0.278293   6 C  pz        
+    32      0.224517   6 C  py               28      0.208541   6 C  py        
+    39      0.206971   9 H  s                48     -0.170862  10 C  pz        
+    44     -0.167385  10 C  pz               20      0.116567   3 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 4.177483D-02
+ Vector   17  Occ=0.000000D+00  E= 4.177756D-02
               MO Center=  4.8D-01, -3.9D-01,  1.1D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.633836   2 C  pz               33     -0.521030   6 C  pz        
-    20      0.389813   3 H  s                14      0.354613   2 C  pz        
-    39      0.352230   9 H  s                32     -0.336300   6 C  py        
-    29     -0.262115   6 C  pz               17      0.217887   2 C  py        
-    50     -0.201784  11 H  s                22     -0.178229   4 H  s         
+    18      0.633842   2 C  pz               33     -0.521033   6 C  pz        
+    20      0.389823   3 H  s                14      0.354611   2 C  pz        
+    39      0.352240   9 H  s                32     -0.336298   6 C  py        
+    29     -0.262117   6 C  pz               17      0.217874   2 C  py        
+    50     -0.201791  11 H  s                22     -0.178244   4 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 7.598866D-02
+ Vector   18  Occ=0.000000D+00  E= 7.597646D-02
               MO Center= -4.1D-02,  6.6D-01, -1.0D+00, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.138893   9 H  s                45     -1.048188  10 C  s         
-    48      0.622109  10 C  pz               50      0.526034  11 H  s         
-     6     -0.461164   1 C  s                20      0.338580   3 H  s         
-    22      0.333323   4 H  s                30     -0.269475   6 C  s         
-     7      0.252077   1 C  px               44      0.247463  10 C  pz        
+    39      1.138906   9 H  s                45     -1.048109  10 C  s         
+    48      0.622143  10 C  pz               50      0.525938  11 H  s         
+     6     -0.461072   1 C  s                20      0.338534   3 H  s         
+    22      0.333257   4 H  s                30     -0.269426   6 C  s         
+     7      0.252034   1 C  px               44      0.247487  10 C  pz        
 
- Vector   19  Occ=0.000000D+00  E= 1.368328D-01
+ Vector   19  Occ=0.000000D+00  E= 1.368336D-01
               MO Center=  2.5D-01, -1.1D-01,  1.4D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.235439   1 C  s                52     -1.003579  12 H  s         
-    24     -0.966659   5 H  s                37     -0.673563   8 H  s         
-    30      0.589379   6 C  s                46      0.520474  10 C  px        
-    45      0.515080  10 C  s                31      0.480392   6 C  px        
-    35     -0.473344   7 H  s                22     -0.431507   4 H  s         
+     6      1.235571   1 C  s                52     -1.003554  12 H  s         
+    24     -0.966687   5 H  s                37     -0.673518   8 H  s         
+    30      0.589370   6 C  s                46      0.520419  10 C  px        
+    45      0.515172  10 C  s                31      0.480360   6 C  px        
+    35     -0.473343   7 H  s                22     -0.431624   4 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.699802D-01
-              MO Center=  2.5D-01,  3.2D-01,  4.7D-02, r^2= 5.5D+00
+ Vector   20  Occ=0.000000D+00  E= 1.699822D-01
+              MO Center=  2.5D-01,  3.3D-01,  4.7D-02, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.930087  11 H  s                52     -0.838284  12 H  s         
-    35      0.744999   7 H  s                46      0.742501  10 C  px        
-    37     -0.667188   8 H  s                 7      0.599834   1 C  px        
-    48     -0.515954  10 C  pz               22      0.495266   4 H  s         
-     6     -0.450726   1 C  s                39     -0.440123   9 H  s         
+    50      0.930462  11 H  s                52     -0.838551  12 H  s         
+    35      0.744161   7 H  s                46      0.742790  10 C  px        
+    37     -0.666703   8 H  s                 7      0.600262   1 C  px        
+    48     -0.516073  10 C  pz               22      0.496679   4 H  s         
+     6     -0.451611   1 C  s                39     -0.440480   9 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.721230D-01
+ Vector   21  Occ=0.000000D+00  E= 1.721225D-01
               MO Center= -8.2D-01, -4.6D-01,  3.9D-01, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.306667   4 H  s                 8     -0.897287   1 C  py        
-    24     -0.803709   5 H  s                 6     -0.780596   1 C  s         
-    35     -0.678260   7 H  s                37      0.514757   8 H  s         
-    32     -0.478214   6 C  py               47     -0.426362  10 C  py        
-    39     -0.410914   9 H  s                 7      0.376157   1 C  px        
+    22      1.306142   4 H  s                 8     -0.897535   1 C  py        
+    24     -0.804184   5 H  s                 6     -0.780138   1 C  s         
+    35     -0.679080   7 H  s                37      0.515419   8 H  s         
+    32     -0.478653   6 C  py               47     -0.426128  10 C  py        
+    39     -0.410356   9 H  s                 7      0.375522   1 C  px        
 
- Vector   22  Occ=0.000000D+00  E= 1.842596D-01
+ Vector   22  Occ=0.000000D+00  E= 1.842590D-01
               MO Center= -6.2D-01,  3.2D-01, -2.1D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.591194   1 C  s                50      1.233207  11 H  s         
-    45     -1.118424  10 C  s                20     -1.011699   3 H  s         
-    24     -0.657492   5 H  s                47     -0.653117  10 C  py        
-    52      0.563078  12 H  s                22     -0.430293   4 H  s         
-    48     -0.399602  10 C  pz               30     -0.386702   6 C  s         
+     6      1.591101   1 C  s                50      1.233277  11 H  s         
+    45     -1.118429  10 C  s                20     -1.011738   3 H  s         
+    24     -0.657433   5 H  s                47     -0.653163  10 C  py        
+    52      0.563053  12 H  s                22     -0.430103   4 H  s         
+    48     -0.399604  10 C  pz               30     -0.386663   6 C  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.020182D-01
+ Vector   23  Occ=0.000000D+00  E= 2.020226D-01
               MO Center=  1.3D+00, -1.4D-01,  4.1D-01, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.825756   6 C  s                45     -1.250058  10 C  s         
-    37     -1.169674   8 H  s                35     -1.059883   7 H  s         
-    52      0.807232  12 H  s                 6     -0.573205   1 C  s         
-    50      0.545127  11 H  s                31      0.363727   6 C  px        
-    15      0.345418   2 C  s                16     -0.344125   2 C  px        
+    30      1.825756   6 C  s                45     -1.250101  10 C  s         
+    37     -1.169666   8 H  s                35     -1.059910   7 H  s         
+    52      0.807237  12 H  s                 6     -0.573213   1 C  s         
+    50      0.545112  11 H  s                31      0.363736   6 C  px        
+    15      0.345538   2 C  s                16     -0.344148   2 C  px        
 
- Vector   24  Occ=0.000000D+00  E= 2.100025D-01
+ Vector   24  Occ=0.000000D+00  E= 2.099992D-01
               MO Center= -1.2D+00, -6.8D-01, -2.3D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.476290   3 H  s                 9      1.283564   1 C  pz        
-    22     -0.923967   4 H  s                24     -0.705557   5 H  s         
-    15      0.590479   2 C  s                45     -0.507920  10 C  s         
-    30     -0.447987   6 C  s                50      0.399297  11 H  s         
-    18     -0.377698   2 C  pz               39     -0.348127   9 H  s         
+    20      1.476147   3 H  s                 9      1.283531   1 C  pz        
+    22     -0.924055   4 H  s                24     -0.705635   5 H  s         
+    15      0.590411   2 C  s                45     -0.507963  10 C  s         
+    30     -0.448146   6 C  s                50      0.399316  11 H  s         
+    18     -0.377682   2 C  pz               39     -0.348098   9 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.405251D-01
+ Vector   25  Occ=0.000000D+00  E= 2.405285D-01
               MO Center=  1.8D-01, -2.4D-01,  3.5D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.015212   5 H  s                35     -0.934476   7 H  s         
-    52     -0.900285  12 H  s                46      0.847856  10 C  px        
-    50      0.797775  11 H  s                37      0.747019   8 H  s         
-    22     -0.699657   4 H  s                 7     -0.652924   1 C  px        
-     8      0.596619   1 C  py               32     -0.562882   6 C  py        
+    24      1.015164   5 H  s                35     -0.934503   7 H  s         
+    52     -0.900303  12 H  s                46      0.847872  10 C  px        
+    50      0.797794  11 H  s                37      0.747068   8 H  s         
+    22     -0.699641   4 H  s                 7     -0.652947   1 C  px        
+     8      0.596576   1 C  py               32     -0.562911   6 C  py        
 
- Vector   26  Occ=0.000000D+00  E= 2.639081D-01
+ Vector   26  Occ=0.000000D+00  E= 2.639087D-01
               MO Center= -3.5D-01, -1.8D-01,  7.2D-02, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.949081   2 C  s                 6     -1.134151   1 C  s         
-     7     -0.999295   1 C  px               45     -0.995679  10 C  s         
-    47      0.943353  10 C  py               30     -0.769435   6 C  s         
-     8     -0.740868   1 C  py               16     -0.720058   2 C  px        
-    35      0.527009   7 H  s                31      0.497206   6 C  px        
+    15      2.949096   2 C  s                 6     -1.134126   1 C  s         
+     7     -0.999267   1 C  px               45     -0.995690  10 C  s         
+    47      0.943355  10 C  py               30     -0.769504   6 C  s         
+     8     -0.740885   1 C  py               16     -0.720036   2 C  px        
+    35      0.527054   7 H  s                31      0.497196   6 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.542134D-01
+ Vector   27  Occ=0.000000D+00  E= 3.542172D-01
               MO Center=  3.2D-01,  1.2D-01, -3.9D-02, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.922006   2 C  py               45     -1.689113  10 C  s         
-    47      1.531787  10 C  py               16      1.496451   2 C  px        
-    32     -1.290524   6 C  py                7      1.201988   1 C  px        
-     6      1.112480   1 C  s                37      1.074004   8 H  s         
-    35     -1.042349   7 H  s                15      0.951031   2 C  s         
+    17      1.922039   2 C  py               45     -1.689066  10 C  s         
+    47      1.531803  10 C  py               16      1.496448   2 C  px        
+    32     -1.290522   6 C  py                7      1.202038   1 C  px        
+     6      1.112516   1 C  s                37      1.074018   8 H  s         
+    35     -1.042379   7 H  s                15      0.950913   2 C  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.382272D-01
+ Vector   28  Occ=0.000000D+00  E= 4.382328D-01
               MO Center=  1.0D+00, -5.3D-01,  3.7D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.867095   6 C  s                16     -2.531182   2 C  px        
-    31     -2.487984   6 C  px               15     -2.169487   2 C  s         
-    17      1.589503   2 C  py               32      1.123621   6 C  py        
-    18     -1.030873   2 C  pz               33     -0.871011   6 C  pz        
-    46      0.873069  10 C  px                8     -0.859846   1 C  py        
+    30      2.867038   6 C  s                16     -2.531176   2 C  px        
+    31     -2.487958   6 C  px               15     -2.169452   2 C  s         
+    17      1.589465   2 C  py               32      1.123602   6 C  py        
+    18     -1.030896   2 C  pz               33     -0.871076   6 C  pz        
+    46      0.873080  10 C  px                8     -0.859860   1 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.450438D-01
+ Vector   29  Occ=0.000000D+00  E= 6.450405D-01
               MO Center= -5.2D-01,  1.0D-01, -1.5D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.606467   1 C  py               46     -0.568779  10 C  px        
-     4     -0.465805   1 C  py               42      0.452725  10 C  px        
-    47     -0.391186  10 C  py                9     -0.379999   1 C  pz        
-    23      0.380087   5 H  s                15     -0.354121   2 C  s         
-    51      0.316919  12 H  s                43      0.299398  10 C  py        
+     8      0.606502   1 C  py               46     -0.568816  10 C  px        
+     4     -0.465814   1 C  py               42      0.452730  10 C  px        
+    47     -0.391172  10 C  py                9     -0.380000   1 C  pz        
+    23      0.380083   5 H  s                15     -0.354110   2 C  s         
+    51      0.316929  12 H  s                43      0.299391  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.836139D-01
+              MO Center= -2.9D-01, -4.6D-01,  6.4D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.930922   1 C  px                3     -0.660139   1 C  px        
+    16      0.576966   2 C  px               32     -0.491268   6 C  py        
+    46     -0.487073  10 C  px                6      0.329534   1 C  s         
+    47      0.320127  10 C  py               31     -0.314097   6 C  px        
+    34     -0.294370   7 H  s                43     -0.286256  10 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.196154D-01
+              MO Center= -1.6D-01, -5.2D-01,  3.5D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.652586   1 C  pz                8      0.621598   1 C  py        
+     7      0.447466   1 C  px               33      0.440587   6 C  pz        
+    14     -0.416654   2 C  pz               29     -0.392653   6 C  pz        
+     5     -0.378882   1 C  pz               16      0.377673   2 C  px        
+    19      0.377238   3 H  s                28     -0.348444   6 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.261356D-01
+              MO Center=  2.7D-01,  3.7D-01, -2.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.960549  10 C  py               16     -0.746711   2 C  px        
+    15      0.544579   2 C  s                43     -0.542822  10 C  py        
+     7     -0.482445   1 C  px               30      0.481155   6 C  s         
+    44      0.460811  10 C  pz               29     -0.436461   6 C  pz        
+     9      0.429106   1 C  pz               17      0.420322   2 C  py        
+
+ Vector   33  Occ=0.000000D+00  E= 7.784505D-01
+              MO Center=  2.7D-01,  2.7D-01, -1.2D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.843021  10 C  pz               18      0.772061   2 C  pz        
+    47     -0.774295  10 C  py               33     -0.668559   6 C  pz        
+    44      0.642568  10 C  pz               29      0.531864   6 C  pz        
+     8      0.486033   1 C  py               30     -0.444019   6 C  s         
+    17     -0.376370   2 C  py               16      0.344809   2 C  px        
+
+ Vector   34  Occ=0.000000D+00  E= 8.068517D-01
+              MO Center=  1.2D-01,  1.6D-02, -5.9D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16     -1.026959   2 C  px                9      0.982560   1 C  pz        
+    30      0.923445   6 C  s                18     -0.850386   2 C  pz        
+    32     -0.564882   6 C  py               45     -0.548090  10 C  s         
+    17      0.537542   2 C  py               28      0.515397   6 C  py        
+     6     -0.460529   1 C  s                46      0.438880  10 C  px        
+
+ Vector   35  Occ=0.000000D+00  E= 8.225249D-01
+              MO Center=  5.2D-01,  4.4D-01, -2.3D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.699324  10 C  py               39      0.665355   9 H  s         
+    33     -0.584456   6 C  pz               48      0.547209  10 C  pz        
+    17      0.539145   2 C  py               13     -0.458248   2 C  py        
+    29      0.431986   6 C  pz               49     -0.421508  11 H  s         
+    44     -0.391593  10 C  pz               18      0.386931   2 C  pz        
+
+ Vector   36  Occ=0.000000D+00  E= 8.617678D-01
+              MO Center=  6.4D-01, -5.9D-01,  4.6D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18     -0.907827   2 C  pz               17      0.850746   2 C  py        
+    47      0.729364  10 C  py               34      0.650576   7 H  s         
+    31     -0.510362   6 C  px               14      0.507277   2 C  pz        
+    36      0.445623   8 H  s                13     -0.436087   2 C  py        
+    45     -0.418508  10 C  s                 7      0.414178   1 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.678651D-01
+              MO Center=  2.5D-01, -2.9D-01,  2.4D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.841378   2 C  px                7      0.792328   1 C  px        
+    12     -0.665213   2 C  px               17      0.547991   2 C  py        
+    18     -0.533919   2 C  pz               36     -0.496976   8 H  s         
+    48     -0.480228  10 C  pz               31      0.446856   6 C  px        
+    39     -0.410774   9 H  s                 8      0.398692   1 C  py        
+
+ Vector   38  Occ=0.000000D+00  E= 9.140499D-01
+              MO Center= -2.8D-01, -1.8D-01, -2.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.519763   2 C  py                8     -1.192930   1 C  py        
+    48     -0.860554  10 C  pz                7      0.698970   1 C  px        
+    30      0.701780   6 C  s                22      0.687278   4 H  s         
+    39     -0.676737   9 H  s                16     -0.672486   2 C  px        
+     9     -0.633376   1 C  pz               45     -0.616423  10 C  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.822828D-01
+              MO Center=  5.9D-01,  5.0D-01, -3.7D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.413728  10 C  px               16     -1.141887   2 C  px        
+    52     -1.065327  12 H  s                37     -0.830993   8 H  s         
+     6     -0.799347   1 C  s                32      0.739684   6 C  py        
+    42     -0.654344  10 C  px               50      0.642883  11 H  s         
+    39      0.639271   9 H  s                31      0.614302   6 C  px        
+
+ Vector   40  Occ=0.000000D+00  E= 1.000350D+00
+              MO Center= -7.4D-01, -5.0D-01, -2.6D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     -1.063089   1 C  pz                8      1.012791   1 C  py        
+    24      0.912396   5 H  s                20     -0.816455   3 H  s         
+    30     -0.723413   6 C  s                17     -0.652765   2 C  py        
+    45      0.650644  10 C  s                18      0.645381   2 C  pz        
+     7     -0.637937   1 C  px                5      0.561103   1 C  pz        
+
+ Vector   41  Occ=0.000000D+00  E= 1.021389D+00
+              MO Center= -2.2D-01,  6.5D-01, -2.7D-02, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.048414  11 H  s                46      0.943192  10 C  px        
+    49     -0.772902  11 H  s                16     -0.638892   2 C  px        
+    18     -0.574199   2 C  pz               39     -0.537865   9 H  s         
+    32      0.524077   6 C  py               17     -0.497911   2 C  py        
+     6     -0.478675   1 C  s                42     -0.476970  10 C  px        
+
+ Vector   42  Occ=0.000000D+00  E= 1.063520D+00
+              MO Center=  4.0D-01, -2.6D-01,  2.9D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -1.172088   8 H  s                32      1.149919   6 C  py        
+    35      1.079254   7 H  s                22      0.853805   4 H  s         
+    31      0.835625   6 C  px               46     -0.823079  10 C  px        
+    50     -0.725716  11 H  s                52      0.681775  12 H  s         
+     8     -0.665654   1 C  py               28     -0.569219   6 C  py        
+
+ Vector   43  Occ=0.000000D+00  E= 1.077503D+00
+              MO Center= -6.1D-01, -5.3D-01, -2.2D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.120920   3 H  s                22     -0.802045   4 H  s         
+    19     -0.727512   3 H  s                37     -0.669484   8 H  s         
+    35      0.645150   7 H  s                39     -0.633649   9 H  s         
+    21      0.584651   4 H  s                32      0.525792   6 C  py        
+    16     -0.501998   2 C  px                9      0.498528   1 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.089792D+00
+              MO Center= -8.0D-01, -6.3D-01,  2.4D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.896686   5 H  s                46      0.762924  10 C  px        
+    24     -0.732143   5 H  s                21     -0.536626   4 H  s         
+    31     -0.538741   6 C  px               32     -0.525599   6 C  py        
+    22      0.452788   4 H  s                51     -0.366580  12 H  s         
+    19     -0.350309   3 H  s                49      0.342348  11 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.133918D+00
+              MO Center= -9.4D-01, -1.9D-01,  1.4D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.054926   5 H  s                17      0.897672   2 C  py        
+    47      0.757411  10 C  py               46      0.726765  10 C  px        
+    49      0.647568  11 H  s                 6     -0.636661   1 C  s         
+    23     -0.624158   5 H  s                50     -0.598896  11 H  s         
+    30      0.584637   6 C  s                 9     -0.576622   1 C  pz        
+
+ Vector   46  Occ=0.000000D+00  E= 1.139508D+00
+              MO Center=  1.0D+00,  2.3D-01,  6.0D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.077291  10 C  py               31     -1.062150   6 C  px        
+    17      1.001511   2 C  py               35      0.971810   7 H  s         
+    52     -0.938369  12 H  s                37      0.780798   8 H  s         
+    16     -0.776064   2 C  px               32      0.721550   6 C  py        
+    51      0.709285  12 H  s                33     -0.673816   6 C  pz        
+
+ Vector   47  Occ=0.000000D+00  E= 1.206320D+00
+              MO Center=  1.8D-01,  2.8D-01, -2.6D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.952688   2 C  px               30     -1.843814   6 C  s         
+    31      1.163800   6 C  px               45      1.120725  10 C  s         
+    17     -1.090956   2 C  py               46     -0.907400  10 C  px        
+    18      0.830203   2 C  pz               15      0.804190   2 C  s         
+     6      0.745170   1 C  s                 8      0.670169   1 C  py        
+
+ Vector   48  Occ=0.000000D+00  E= 1.452726D+00
+              MO Center=  4.5D-01, -4.3D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.616708   6 C  s                16     -1.385662   2 C  px        
+    26     -1.280583   6 C  s                11     -0.878516   2 C  s         
+    15      0.712810   2 C  s                37     -0.705118   8 H  s         
+     2     -0.640926   1 C  s                35     -0.570840   7 H  s         
+     7     -0.565576   1 C  px               45      0.539756  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.492748D+00
+              MO Center=  7.3D-01, -5.0D-01,  2.4D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.396994   2 C  py               45     -2.283520  10 C  s         
+    32     -2.087059   6 C  py               16      2.013532   2 C  px        
+     6      1.600219   1 C  s                18     -1.486041   2 C  pz        
+    31     -1.443581   6 C  px               33      1.052726   6 C  pz        
+    35     -0.847002   7 H  s                 7      0.741869   1 C  px        
+
+ Vector   50  Occ=0.000000D+00  E= 1.770210D+00
+              MO Center=  2.0D-01,  3.4D-02, -2.6D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.642966   1 C  s                45      2.479784  10 C  s         
+    30     -2.368279   6 C  s                16      1.361887   2 C  px        
+    41     -1.296677  10 C  s                 2     -1.130600   1 C  s         
+    26      1.005477   6 C  s                32     -0.701661   6 C  py        
+    52     -0.510248  12 H  s                24     -0.495997   5 H  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.836969D+00
+              MO Center=  4.4D-01,  1.4D-01,  9.3D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.042802   2 C  s                30     -3.358392   6 C  s         
+    45     -3.024094  10 C  s                11     -1.653262   2 C  s         
+    16      1.522390   2 C  px               41      1.006898  10 C  s         
+    26      0.837760   6 C  s                31      0.780670   6 C  px        
+    32     -0.710640   6 C  py               47      0.676535  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.046510D+00
+              MO Center= -6.6D-01, -2.1D-01, -1.0D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.676071   1 C  s                45     -2.586600  10 C  s         
+    15     -1.983113   2 C  s                17      1.857369   2 C  py        
+     2     -1.650377   1 C  s                16      1.481275   2 C  px        
+    41      1.118015  10 C  s                 7      0.906356   1 C  px        
+    11      0.789887   2 C  s                47      0.748119  10 C  py        
 
 
  center of mass
  --------------
- x =   0.13800609 y =  -0.19710536 z =   0.07401481
+ x =   0.13800840 y =  -0.19710156 z =   0.07401374
 
  moments of inertia (a.u.)
  ------------------
-         199.833432481125         -21.993722364504         -16.222752835845
-         -21.993722364504         234.614063933199          63.626413796815
-         -16.222752835845          63.626413796815         343.110763210092
+         199.834282593024         -21.993719679970         -16.223138856482
+         -21.993719679970         234.613341632018          63.626233242146
+         -16.223138856482          63.626233242146         343.110970242695
 
      Multipole analysis of the density
      ---------------------------------
@@ -23701,72 +36432,18 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.219395     -1.846392     -1.846392      3.473389
-     1   0 1 0      0.103902      3.139219      3.139219     -6.174536
-     1   0 0 1     -0.045493     -0.958061     -0.958061      1.870629
+     1   1 0 0     -0.219356     -1.846402     -1.846402      3.473448
+     1   0 1 0      0.103915      3.139177      3.139177     -6.174439
+     1   0 0 1     -0.045419     -0.958010     -0.958010      1.870602
 
-     2   2 0 0    -19.421802    -71.184996    -71.184996    122.948190
-     2   1 1 0      0.604781     -6.990211     -6.990211     14.585203
-     2   1 0 1     -0.200477     -4.918007     -4.918007      9.635537
-     2   0 2 0    -19.480711    -60.424432    -60.424432    101.368152
-     2   0 1 1     -0.070508     19.877781     19.877781    -39.826070
-     2   0 0 2    -20.812572    -27.076490    -27.076490     33.340408
+     2   2 0 0    -19.421773    -71.184765    -71.184765    122.947757
+     2   1 1 0      0.604738     -6.990249     -6.990249     14.585237
+     2   1 0 1     -0.200467     -4.918129     -4.918129      9.635790
+     2   0 2 0    -19.480558    -60.424528    -60.424528    101.368498
+     2   0 1 1     -0.070503     19.877693     19.877693    -39.825890
+     2   0 0 2    -20.812748    -27.076616    -27.076616     33.340484
 
 
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.278784  -1.513179   0.321742   -0.002968  -0.002897  -0.005759
-   2 C       0.265548  -0.217034   0.171558   -0.009088   0.026395  -0.055224
-   3 H      -2.899781  -2.127732  -1.533734    0.002106   0.001589   0.008893
-   4 H      -3.714862  -0.242616   1.055465    0.004852  -0.005177  -0.002598
-   5 H      -2.196135  -3.156998   1.539534   -0.001340   0.005929  -0.003688
-   6 C       2.394001  -1.321099   0.928229   -0.004510  -0.002449  -0.017194
-   7 H       2.385827  -2.970148   2.107380   -0.000750   0.014776   0.004825
-   8 H       4.186472  -0.337905   0.777327   -0.001451  -0.000278  -0.000249
-   9 H       0.323261   0.818954  -2.956119    0.019466  -0.075236  -0.009413
-  10 C       0.330872   2.240402  -1.041187   -0.014609   0.030658   0.062603
-  11 H      -1.075031   3.583128  -0.335676    0.009150   0.005146   0.021574
-  12 H       2.193814   3.124240  -1.065601   -0.000858   0.001544  -0.003770
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
- neb: finished bead                     8
- neb: final energy  -156.31540056783908     
- neb: running bead                     9
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
             General Information
             -------------------
           SCF calculation type: DFT
@@ -23781,9 +36458,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -23812,7 +36489,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -23824,335 +36501,11 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    154.8
-   Time prior to 1st pass:    154.8
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215829
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.931D+05 #integrals = 8.867D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1151002
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3592903961 -2.77D+02  2.59D-04  1.74D-04   155.7
- d= 0,ls=0.0,diis     2   -156.3593200835 -2.97D-05  5.94D-05  3.96D-06   155.9
- d= 0,ls=0.0,diis     3   -156.3593198174  2.66D-07  3.92D-05  6.65D-06   156.2
- d= 0,ls=0.0,diis     4   -156.3593206479 -8.31D-07  1.05D-05  2.98D-07   156.5
- d= 0,ls=0.0,diis     5   -156.3593206868 -3.89D-08  2.66D-06  2.82D-08   156.8
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3593206904 -3.58D-09  4.71D-07  3.63D-10   157.1
- d= 0,ls=0.0,diis     7   -156.3593206905 -5.71D-11  1.99D-07  3.33D-11   157.4
-
-
-         Total DFT energy =     -156.359320690463
-      One electron energy =     -446.629157789238
-           Coulomb energy =      194.592818415807
-    Exchange-Corr. energy =      -24.609744618610
- Nuclear repulsion energy =      120.286763301577
-
- Numeric. integr. density =       32.000014427257
-
-     Total iterative time =      2.6s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009559D+01
-              MO Center=  1.3D+00, -6.9D-01,  5.8D-01, r^2= 3.0D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985258   6 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.107769D-01
-              MO Center=  1.2D-01, -6.7D-02,  5.6D-03, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.334037   2 C  s                45      0.258288  10 C  s         
-     6      0.220018   1 C  s                30      0.186938   6 C  s         
-    11      0.171102   2 C  s                10     -0.163286   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.936767D-01
-              MO Center= -5.7D-01, -1.0D-01, -1.1D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.511023   1 C  s                45     -0.413097  10 C  s         
-     1     -0.166436   1 C  s                 2      0.156987   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.770913D-01
-              MO Center=  5.1D-01, -1.9D-01,  1.7D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.418501   6 C  s                45     -0.328785  10 C  s         
-     6     -0.221288   1 C  s                26      0.176527   6 C  s         
-    25     -0.168012   6 C  s                12      0.154692   2 C  px        
-
- Vector    8  Occ=2.000000D+00  E=-5.184823D-01
-              MO Center=  4.2D-01, -1.9D-01,  1.9D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468122   2 C  s                30     -0.268464   6 C  s         
-    45     -0.219245  10 C  s                 6     -0.182399   1 C  s         
-    27     -0.175551   6 C  px               43     -0.157213  10 C  py        
-
- Vector    9  Occ=2.000000D+00  E=-4.532264D-01
-              MO Center=  1.3D-01,  1.2D-01, -1.8D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.197520  10 C  py               49      0.166952  11 H  s         
-
- Vector   10  Occ=2.000000D+00  E=-4.467770D-01
-              MO Center=  3.0D-01, -1.6D-01,  1.2D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.202429   2 C  px               42      0.197772  10 C  px        
-     4     -0.175000   1 C  py               27     -0.174331   6 C  px        
-
- Vector   11  Occ=2.000000D+00  E=-4.383641D-01
-              MO Center= -1.2D-01, -1.1D-02, -1.0D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.223353  10 C  pz               28      0.165767   6 C  py        
-    38     -0.155959   9 H  s                48      0.156226  10 C  pz        
-    13      0.154305   2 C  py        
-
- Vector   12  Occ=2.000000D+00  E=-3.929879D-01
-              MO Center= -8.6D-01, -1.6D-01, -2.3D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.295157   1 C  pz                9      0.234127   1 C  pz        
-    19     -0.203578   3 H  s                20     -0.185705   3 H  s         
-    44     -0.155824  10 C  pz        
-
- Vector   13  Occ=2.000000D+00  E=-3.694915D-01
-              MO Center= -3.8D-01, -5.1D-01,  2.4D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.235303   1 C  py               23     -0.209329   5 H  s         
-    24     -0.197897   5 H  s                 8      0.191801   1 C  py        
-    27     -0.172872   6 C  px               42      0.158822  10 C  px        
-
- Vector   14  Occ=2.000000D+00  E=-3.520869D-01
-              MO Center=  1.1D-01,  4.3D-01, -2.4D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.253649   2 C  px               42     -0.250635  10 C  px        
-     3     -0.219584   1 C  px               46     -0.210563  10 C  px        
-    52     -0.188865  12 H  s                51     -0.180288  12 H  s         
-    27     -0.177192   6 C  px                7     -0.171182   1 C  px        
-    16      0.158189   2 C  px        
-
- Vector   15  Occ=2.000000D+00  E=-3.334481D-01
-              MO Center=  4.0D-01, -1.4D-01,  9.7D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.262799   2 C  py               44      0.201375  10 C  pz        
-    43     -0.199722  10 C  py               17      0.186983   2 C  py        
-    35      0.179612   7 H  s                28     -0.162332   6 C  py        
-    34      0.163087   7 H  s                48      0.158532  10 C  pz        
-
- Vector   16  Occ=2.000000D+00  E=-2.368674D-01
-              MO Center=  6.2D-01, -3.7D-01,  2.2D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.314874   6 C  pz               18      0.293485   2 C  pz        
-    14      0.284841   2 C  pz               29      0.286227   6 C  pz        
-    32      0.206705   6 C  py               28      0.195927   6 C  py        
-    39      0.150767   9 H  s         
-
- Vector   17  Occ=0.000000D+00  E= 4.032450D-02
-              MO Center=  5.2D-01, -3.8D-01,  2.2D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.575591   2 C  pz               33     -0.531511   6 C  pz        
-    32     -0.347936   6 C  py               14      0.337227   2 C  pz        
-    20      0.322676   3 H  s                29     -0.280576   6 C  pz        
-    17      0.271445   2 C  py               39      0.260185   9 H  s         
-    50     -0.238049  11 H  s                22     -0.227860   4 H  s         
-
- Vector   18  Occ=0.000000D+00  E= 1.142600D-01
-              MO Center= -2.9D-01,  2.7D-01, -4.6D-01, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.303915  10 C  s                 6      1.102143   1 C  s         
-    39     -0.894720   9 H  s                50     -0.664970  11 H  s         
-    20     -0.639921   3 H  s                22     -0.618000   4 H  s         
-    30      0.549310   6 C  s                52     -0.518978  12 H  s         
-    24     -0.490719   5 H  s                37     -0.426037   8 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.481033D-01
-              MO Center=  2.5D-01,  1.1D-01, -1.4D-01, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.930455  12 H  s                24      0.921563   5 H  s         
-    46     -0.757647  10 C  px               39     -0.749400   9 H  s         
-    37      0.576585   8 H  s                30     -0.463464   6 C  s         
-    50     -0.460299  11 H  s                 6     -0.450069   1 C  s         
-    31     -0.446341   6 C  px               35      0.434952   7 H  s         
-
- Vector   20  Occ=0.000000D+00  E= 1.696496D-01
-              MO Center=  4.6D-01, -5.6D-01,  5.0D-01, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.021947   7 H  s                37     -0.894680   8 H  s         
-    24      0.737122   5 H  s                 8      0.693363   1 C  py        
-    32      0.659992   6 C  py               22     -0.524162   4 H  s         
-    52     -0.497562  12 H  s                31      0.392410   6 C  px        
-     6      0.380964   1 C  s                33     -0.372806   6 C  pz        
-
- Vector   21  Occ=0.000000D+00  E= 1.807122D-01
-              MO Center= -8.3D-01,  8.8D-02, -2.8D-01, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.686972   1 C  s                22     -1.223469   4 H  s         
-    45     -1.207822  10 C  s                39      0.857621   9 H  s         
-    20     -0.777276   3 H  s                52      0.773118  12 H  s         
-     7     -0.522136   1 C  px               48      0.432530  10 C  pz        
-    24     -0.409588   5 H  s                46     -0.286499  10 C  px        
-
- Vector   22  Occ=0.000000D+00  E= 1.891535D-01
-              MO Center= -4.6D-01,  4.1D-01, -2.9D-01, r^2= 5.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.303262  11 H  s                 6      0.826785   1 C  s         
-    20     -0.798857   3 H  s                47     -0.735428  10 C  py        
-    48     -0.717269  10 C  pz               39     -0.696782   9 H  s         
-    30     -0.599402   6 C  s                24     -0.592235   5 H  s         
-     8     -0.492521   1 C  py               45     -0.426148  10 C  s         
-
- Vector   23  Occ=0.000000D+00  E= 1.985291D-01
-              MO Center=  1.1D+00, -1.8D-01,  4.7D-01, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.777733   6 C  s                45     -1.119046  10 C  s         
-    37     -1.094462   8 H  s                35     -1.031693   7 H  s         
-    52      0.783959  12 H  s                50      0.578897  11 H  s         
-     6     -0.575488   1 C  s                24      0.446854   5 H  s         
-    16     -0.357926   2 C  px               17      0.342334   2 C  py        
-
- Vector   24  Occ=0.000000D+00  E= 2.087938D-01
-              MO Center= -1.2D+00, -3.0D-01, -3.7D-01, r^2= 4.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.384149   3 H  s                 9      1.147244   1 C  pz        
-    22     -0.953465   4 H  s                50      0.691799  11 H  s         
-    39     -0.662186   9 H  s                48     -0.549083  10 C  pz        
-    15      0.424915   2 C  s                24     -0.423248   5 H  s         
-    45     -0.403727  10 C  s                 5      0.297097   1 C  pz        
-
- Vector   25  Occ=0.000000D+00  E= 2.363171D-01
-              MO Center=  1.7D-01, -2.5D-01,  3.1D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.094560   5 H  s                52     -0.964956  12 H  s         
-    35     -0.844033   7 H  s                46      0.835685  10 C  px        
-    37      0.706720   8 H  s                50      0.697950  11 H  s         
-     8      0.640195   1 C  py               22     -0.631218   4 H  s         
-     7     -0.577051   1 C  px               45      0.551857  10 C  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.585936D-01
-              MO Center= -2.8D-01, -6.0D-02, -5.7D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.928426   2 C  s                45     -1.112147  10 C  s         
-     6     -1.063536   1 C  s                47      1.000349  10 C  py        
-     7     -0.962823   1 C  px               30     -0.764565   6 C  s         
-     8     -0.657483   1 C  py               16     -0.629447   2 C  px        
-    31      0.394040   6 C  px               48     -0.362197  10 C  pz        
-
- Vector   27  Occ=0.000000D+00  E= 3.476301D-01
-              MO Center=  2.9D-01, -4.5D-02,  4.2D-02, r^2= 5.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.861996   2 C  py               45     -1.434094  10 C  s         
-    16      1.395307   2 C  px               47      1.292074  10 C  py        
-     7      1.258363   1 C  px               32     -1.228113   6 C  py        
-     6      1.144384   1 C  s                37      1.112556   8 H  s         
-    35     -1.099875   7 H  s                18     -0.756319   2 C  pz        
-
- Vector   28  Occ=0.000000D+00  E= 4.398451D-01
-              MO Center=  1.0D+00, -5.6D-01,  4.6D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.892031   6 C  s                16     -2.547147   2 C  px        
-    31     -2.451778   6 C  px               15     -2.296884   2 C  s         
-    17      1.387039   2 C  py               18     -1.194918   2 C  pz        
-    32      1.132668   6 C  py               33     -1.072547   6 C  pz        
-     8     -0.849470   1 C  py               46      0.842987  10 C  px        
-
- Vector   29  Occ=0.000000D+00  E= 6.468504D-01
-              MO Center= -4.7D-01,  1.2D-01, -2.0D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.610414   1 C  py               46     -0.610983  10 C  px        
-    42      0.473748  10 C  px                4     -0.466363   1 C  py        
-     9     -0.378771   1 C  pz               47     -0.376054  10 C  py        
-    15     -0.366687   2 C  s                23      0.367325   5 H  s         
-    51      0.348119  12 H  s                 5      0.274345   1 C  pz        
-
-
- center of mass
- --------------
- x =   0.15625303 y =  -0.22922280 z =   0.08391968
-
- moments of inertia (a.u.)
- ------------------
-         208.229012755131         -23.864002790027         -21.305469835072
-         -23.864002790027         243.104889667336          72.062684062689
-         -21.305469835072          72.062684062689         339.891152422270
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.171921     -2.055314     -2.055314      3.938706
-     1   0 1 0      0.071824      3.532696      3.532696     -6.993568
-     1   0 0 1     -0.066519     -1.094867     -1.094867      2.123215
-
-     2   2 0 0    -19.236245    -70.664215    -70.664215    122.092185
-     2   1 1 0      0.474175     -7.444238     -7.444238     15.362652
-     2   1 0 1      0.003196     -6.472886     -6.472886     12.948969
-     2   0 2 0    -19.496719    -60.427751    -60.427751    101.358783
-     2   0 1 1     -0.403463     22.585720     22.585720    -45.574903
-     2   0 0 2    -20.476293    -29.993453    -29.993453     39.510612
-
-
- Parallel integral file used      22 records with       0 large values
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -24173,48 +36526,844 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.252406  -1.560677   0.334192   -0.002155  -0.001933  -0.002960
-   2 C       0.301418  -0.276532   0.176307   -0.004490   0.010844  -0.028556
-   3 H      -2.921983  -2.087460  -1.542838    0.001318   0.000733   0.005227
-   4 H      -3.659687  -0.293816   1.152376    0.002706  -0.002943  -0.001620
-   5 H      -2.162901  -3.260294   1.487669   -0.000788   0.003490  -0.001879
-   6 C       2.396681  -1.310807   1.098501   -0.003347  -0.001166  -0.009585
-   7 H       2.361125  -3.012443   2.219398   -0.000757   0.008058   0.002438
-   8 H       4.204456  -0.354149   0.955689   -0.000855  -0.000190  -0.000143
-   9 H       0.046561   1.298145  -3.113306    0.009989  -0.037399  -0.003840
-  10 C       0.359007   2.173300  -1.178141   -0.006248   0.017084   0.030545
-  11 H      -0.996074   3.537607  -0.411250    0.005500   0.002893   0.012893
-  12 H       2.239004   3.027139  -1.209680   -0.000873   0.000531  -0.002521
+   1 C      -2.278775  -1.513175   0.321746   -0.002967  -0.002891  -0.005747
+   2 C       0.265549  -0.217045   0.171519   -0.009099   0.026394  -0.055233
+   3 H      -2.899792  -2.127731  -1.533746    0.002106   0.001587   0.008887
+   4 H      -3.714846  -0.242624   1.055472    0.004855  -0.005181  -0.002600
+   5 H      -2.196129  -3.157000   1.539522   -0.001341   0.005929  -0.003688
+   6 C       2.394002  -1.321094   0.928242   -0.004504  -0.002451  -0.017190
+   7 H       2.385818  -2.970137   2.107387   -0.000750   0.014777   0.004825
+   8 H       4.186468  -0.337904   0.777346   -0.001451  -0.000279  -0.000249
+   9 H       0.323244   0.818938  -2.956138    0.019466  -0.075236  -0.009412
+  10 C       0.330873   2.240423  -1.041171   -0.014604   0.030665   0.062604
+  11 H      -1.075019   3.583133  -0.335641    0.009153   0.005144   0.021573
+  12 H       2.193809   3.124228  -1.065620   -0.000863   0.001541  -0.003770
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ neb: finished bead                     8
+ neb: final energy  -156.31539497958642     
+ neb: running bead                     9
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     27.3
+   Time prior to 1st pass:     27.3
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3592889544 -2.77D+02  2.59D-04  1.73D-04    27.4
+ d= 0,ls=0.0,diis     2   -156.3593185812 -2.96D-05  6.14D-05  4.16D-06    27.4
+ d= 0,ls=0.0,diis     3   -156.3593182322  3.49D-07  4.11D-05  7.47D-06    27.4
+ d= 0,ls=0.0,diis     4   -156.3593191737 -9.42D-07  1.03D-05  2.81D-07    27.5
+ d= 0,ls=0.0,diis     5   -156.3593192105 -3.68D-08  2.60D-06  2.67D-08    27.5
+
+
+         Total DFT energy =     -156.359319210517
+      One electron energy =     -446.629352890895
+           Coulomb energy =      194.593147963211
+    Exchange-Corr. energy =      -24.609769337950
+ Nuclear repulsion energy =      120.286655055117
+
+ Numeric. integr. density =       32.000014425293
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012593D+01
+              MO Center=  1.6D-01, -1.5D-01,  9.3D-02, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985216   2 C  s                11      0.110336   2 C  s         
+    15     -0.096680   2 C  s                30      0.033601   6 C  s         
+    40     -0.029614  10 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011463D+01
+              MO Center=  1.8D-01,  1.1D+00, -6.2D-01, r^2= 8.6D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.981696  10 C  s                41      0.112409  10 C  s         
+    45     -0.095651  10 C  s                 1     -0.092262   1 C  s         
+    10      0.027005   2 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011170D+01
+              MO Center= -1.2D+00, -8.1D-01,  1.7D-01, r^2= 8.6D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.981674   1 C  s                 2      0.111931   1 C  s         
+     6     -0.094074   1 C  s                40      0.090790  10 C  s         
+    10      0.026999   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009558D+01
+              MO Center=  1.3D+00, -6.9D-01,  5.8D-01, r^2= 3.0D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985258   6 C  s                26      0.106620   6 C  s         
+    30     -0.081607   6 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.107753D-01
+              MO Center=  1.2D-01, -6.7D-02,  5.6D-03, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.334034   2 C  s                45      0.258289  10 C  s         
+     6      0.220024   1 C  s                30      0.186937   6 C  s         
+    11      0.171101   2 C  s                10     -0.163285   2 C  s         
+    26      0.108161   6 C  s                40     -0.107540  10 C  s         
+    41      0.105928  10 C  s                25     -0.097757   6 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.936769D-01
+              MO Center= -5.7D-01, -1.0D-01, -1.1D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.511025   1 C  s                45     -0.413094  10 C  s         
+     1     -0.166437   1 C  s                 2      0.156988   1 C  s         
+    40      0.134144  10 C  s                41     -0.125968  10 C  s         
+    13     -0.110825   2 C  py               23      0.101426   5 H  s         
+    19      0.095276   3 H  s                21      0.093982   4 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.770904D-01
+              MO Center=  5.1D-01, -1.9D-01,  1.7D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.418503   6 C  s                45     -0.328786  10 C  s         
+     6     -0.221278   1 C  s                26      0.176528   6 C  s         
+    25     -0.168013   6 C  s                12      0.154688   2 C  px        
+    40      0.107099  10 C  s                41     -0.102924  10 C  s         
+    34      0.100107   7 H  s                13     -0.099555   2 C  py        
+
+ Vector    8  Occ=2.000000D+00  E=-5.184822D-01
+              MO Center=  4.2D-01, -1.9D-01,  1.9D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.468123   2 C  s                30     -0.268456   6 C  s         
+    45     -0.219247  10 C  s                 6     -0.182402   1 C  s         
+    27     -0.175549   6 C  px               43     -0.157213  10 C  py        
+     3      0.147398   1 C  px               11      0.135075   2 C  s         
+    10     -0.132239   2 C  s                36     -0.125148   8 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.532261D-01
+              MO Center=  1.3D-01,  1.2D-01, -1.8D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    43      0.197525  10 C  py               49      0.166950  11 H  s         
+    28     -0.142186   6 C  py               14      0.134157   2 C  pz        
+     3      0.130463   1 C  px               50      0.130273  11 H  s         
+    27     -0.129457   6 C  px               47      0.130076  10 C  py        
+     5      0.127554   1 C  pz               19     -0.117515   3 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.467772D-01
+              MO Center=  3.0D-01, -1.6D-01,  1.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.202432   2 C  px               42      0.197780  10 C  px        
+     4     -0.175000   1 C  py               27     -0.174322   6 C  px        
+    30     -0.149681   6 C  s                51      0.148733  12 H  s         
+    46      0.143521  10 C  px               16      0.142581   2 C  px        
+    23      0.136324   5 H  s                28      0.123571   6 C  py        
+
+ Vector   11  Occ=2.000000D+00  E=-4.383642D-01
+              MO Center= -1.2D-01, -1.1D-02, -1.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.223349  10 C  pz               28      0.165766   6 C  py        
+    38     -0.155958   9 H  s                48      0.156225  10 C  pz        
+    13      0.154300   2 C  py               21      0.148139   4 H  s         
+     4      0.145912   1 C  py               39     -0.142088   9 H  s         
+    22      0.128739   4 H  s                 3     -0.126944   1 C  px        
+
+ Vector   12  Occ=2.000000D+00  E=-3.929877D-01
+              MO Center= -8.6D-01, -1.6D-01, -2.3D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.295154   1 C  pz                9      0.234126   1 C  pz        
+    19     -0.203575   3 H  s                20     -0.185703   3 H  s         
+    44     -0.155823  10 C  pz               21      0.145071   4 H  s         
+    43     -0.143718  10 C  py               49     -0.138941  11 H  s         
+    22      0.128817   4 H  s                48     -0.129086  10 C  pz        
+
+ Vector   13  Occ=2.000000D+00  E=-3.694927D-01
+              MO Center= -3.8D-01, -5.1D-01,  2.4D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.235300   1 C  py               23     -0.209328   5 H  s         
+    24     -0.197896   5 H  s                 8      0.191797   1 C  py        
+    27     -0.172866   6 C  px               42      0.158837  10 C  px        
+     3     -0.138320   1 C  px                5     -0.138756   1 C  pz        
+    21      0.134889   4 H  s                22      0.130943   4 H  s         
+
+ Vector   14  Occ=2.000000D+00  E=-3.520867D-01
+              MO Center=  1.1D-01,  4.3D-01, -2.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.253662   2 C  px               42     -0.250623  10 C  px        
+     3     -0.219600   1 C  px               46     -0.210554  10 C  px        
+    52     -0.188858  12 H  s                51     -0.180282  12 H  s         
+    27     -0.177209   6 C  px                7     -0.171194   1 C  px        
+    16      0.158199   2 C  px               39      0.130510   9 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.334479D-01
+              MO Center=  4.0D-01, -1.4D-01,  9.7D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.262806   2 C  py               44      0.201387  10 C  pz        
+    43     -0.199725  10 C  py               17      0.186989   2 C  py        
+    35      0.179610   7 H  s                28     -0.162331   6 C  py        
+    34      0.163086   7 H  s                48      0.158542  10 C  pz        
+     3     -0.144409   1 C  px               47     -0.144998  10 C  py        
+
+ Vector   16  Occ=2.000000D+00  E=-2.368649D-01
+              MO Center=  6.2D-01, -3.7D-01,  2.2D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.314873   6 C  pz               18      0.293487   2 C  pz        
+    14      0.284841   2 C  pz               29      0.286224   6 C  pz        
+    32      0.206708   6 C  py               28      0.195929   6 C  py        
+    39      0.150770   9 H  s                20      0.125775   3 H  s         
+    17      0.114227   2 C  py               22     -0.113881   4 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 4.032432D-02
+              MO Center=  5.2D-01, -3.8D-01,  2.2D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.575593   2 C  pz               33     -0.531511   6 C  pz        
+    32     -0.347932   6 C  py               14      0.337227   2 C  pz        
+    20      0.322672   3 H  s                29     -0.280578   6 C  pz        
+    17      0.271440   2 C  py               39      0.260176   9 H  s         
+    50     -0.238054  11 H  s                22     -0.227873   4 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.142586D-01
+              MO Center= -2.9D-01,  2.7D-01, -4.6D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      1.303925  10 C  s                 6      1.102091   1 C  s         
+    39     -0.894818   9 H  s                50     -0.664962  11 H  s         
+    20     -0.639933   3 H  s                22     -0.617986   4 H  s         
+    30      0.549261   6 C  s                52     -0.518909  12 H  s         
+    24     -0.490655   5 H  s                37     -0.425965   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.481032D-01
+              MO Center=  2.5D-01,  1.1D-01, -1.4D-01, r^2= 5.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.930454  12 H  s                24      0.921662   5 H  s         
+    46     -0.757599  10 C  px               39     -0.749386   9 H  s         
+    37      0.576586   8 H  s                30     -0.463528   6 C  s         
+    50     -0.460165  11 H  s                 6     -0.450253   1 C  s         
+    31     -0.446341   6 C  px               35      0.435039   7 H  s         
+
+ Vector   20  Occ=0.000000D+00  E= 1.696528D-01
+              MO Center=  4.6D-01, -5.6D-01,  5.0D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.021909   7 H  s                37     -0.894692   8 H  s         
+    24      0.737089   5 H  s                 8      0.693386   1 C  py        
+    32      0.659977   6 C  py               22     -0.524271   4 H  s         
+    52     -0.497594  12 H  s                31      0.392416   6 C  px        
+     6      0.381094   1 C  s                33     -0.372778   6 C  pz        
+
+ Vector   21  Occ=0.000000D+00  E= 1.807100D-01
+              MO Center= -8.3D-01,  8.8D-02, -2.8D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.686881   1 C  s                22     -1.223448   4 H  s         
+    45     -1.207663  10 C  s                39      0.857617   9 H  s         
+    20     -0.777296   3 H  s                52      0.773155  12 H  s         
+     7     -0.522182   1 C  px               48      0.432601  10 C  pz        
+    24     -0.409526   5 H  s                46     -0.286594  10 C  px        
+
+ Vector   22  Occ=0.000000D+00  E= 1.891528D-01
+              MO Center= -4.6D-01,  4.1D-01, -2.9D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.303370  11 H  s                 6      0.826842   1 C  s         
+    20     -0.798930   3 H  s                47     -0.735456  10 C  py        
+    48     -0.717236  10 C  pz               39     -0.696647   9 H  s         
+    30     -0.599167   6 C  s                24     -0.592194   5 H  s         
+     8     -0.492502   1 C  py               45     -0.426423  10 C  s         
+
+ Vector   23  Occ=0.000000D+00  E= 1.985332D-01
+              MO Center=  1.1D+00, -1.8D-01,  4.7D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.777840   6 C  s                45     -1.119058  10 C  s         
+    37     -1.094520   8 H  s                35     -1.031775   7 H  s         
+    52      0.783947  12 H  s                50      0.578736  11 H  s         
+     6     -0.575555   1 C  s                24      0.446939   5 H  s         
+    16     -0.357946   2 C  px               17      0.342306   2 C  py        
+
+ Vector   24  Occ=0.000000D+00  E= 2.087920D-01
+              MO Center= -1.2D+00, -3.0D-01, -3.7D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.384076   3 H  s                 9      1.147230   1 C  pz        
+    22     -0.953500   4 H  s                50      0.691837  11 H  s         
+    39     -0.662137   9 H  s                48     -0.549076  10 C  pz        
+    15      0.424900   2 C  s                24     -0.423294   5 H  s         
+    45     -0.403847  10 C  s                 5      0.297098   1 C  pz        
+
+ Vector   25  Occ=0.000000D+00  E= 2.363199D-01
+              MO Center=  1.7D-01, -2.5D-01,  3.1D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.094534   5 H  s                52     -0.964986  12 H  s         
+    35     -0.844050   7 H  s                46      0.835691  10 C  px        
+    37      0.706782   8 H  s                50      0.697933  11 H  s         
+     8      0.640175   1 C  py               22     -0.631199   4 H  s         
+     7     -0.577056   1 C  px               45      0.551929  10 C  s         
+
+ Vector   26  Occ=0.000000D+00  E= 2.585931D-01
+              MO Center= -2.8D-01, -6.0D-02, -5.7D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.928416   2 C  s                45     -1.112119  10 C  s         
+     6     -1.063509   1 C  s                47      1.000333  10 C  py        
+     7     -0.962810   1 C  px               30     -0.764633   6 C  s         
+     8     -0.657485   1 C  py               16     -0.629426   2 C  px        
+    31      0.394034   6 C  px               48     -0.362212  10 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.476308D-01
+              MO Center=  2.9D-01, -4.5D-02,  4.2D-02, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.861979   2 C  py               45     -1.434047  10 C  s         
+    16      1.395302   2 C  px               47      1.292069  10 C  py        
+     7      1.258375   1 C  px               32     -1.228122   6 C  py        
+     6      1.144387   1 C  s                37      1.112592   8 H  s         
+    35     -1.099907   7 H  s                18     -0.756295   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.398446D-01
+              MO Center=  1.0D+00, -5.6D-01,  4.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.891929   6 C  s                16     -2.547104   2 C  px        
+    31     -2.451729   6 C  px               15     -2.296795   2 C  s         
+    17      1.387001   2 C  py               18     -1.194926   2 C  pz        
+    32      1.132627   6 C  py               33     -1.072568   6 C  pz        
+     8     -0.849467   1 C  py               46      0.842986  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.468483D-01
+              MO Center= -4.7D-01,  1.2D-01, -2.0D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.610426   1 C  py               46     -0.611001  10 C  px        
+    42      0.473748  10 C  px                4     -0.466364   1 C  py        
+     9     -0.378776   1 C  pz               47     -0.376061  10 C  py        
+    15     -0.366665   2 C  s                23      0.367322   5 H  s         
+    51      0.348124  12 H  s                 5      0.274346   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.888451D-01
+              MO Center= -2.0D-01, -3.6D-01,  7.5D-02, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.950623   1 C  px                3     -0.640726   1 C  px        
+    32     -0.542770   6 C  py               16      0.513872   2 C  px        
+    46     -0.439043  10 C  px               47      0.391755  10 C  py        
+    31     -0.376173   6 C  px               43     -0.328627  10 C  py        
+    34     -0.307670   7 H  s                36      0.302873   8 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.108420D-01
+              MO Center=  3.2D-01, -3.2D-01,  2.0D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.675342  10 C  py                9      0.655978   1 C  pz        
+    29     -0.624235   6 C  pz               33      0.567840   6 C  pz        
+    14     -0.401325   2 C  pz                5     -0.335373   1 C  pz        
+    43     -0.317046  10 C  py               16     -0.302177   2 C  px        
+    17      0.298463   2 C  py               19      0.273555   3 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.193035D-01
+              MO Center=  1.4D-03,  1.1D-01, -3.2D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.814120   2 C  px               47     -0.764945  10 C  py        
+     7      0.652775   1 C  px                8      0.640636   1 C  py        
+    15     -0.591727   2 C  s                43      0.523286  10 C  py        
+    48      0.488774  10 C  pz               30     -0.471047   6 C  s         
+     3     -0.459091   1 C  px               44     -0.428764  10 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.706948D-01
+              MO Center= -1.2D-01,  2.0D-01, -7.9D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.941771  10 C  pz               47      0.691696  10 C  py        
+     9     -0.651153   1 C  pz               44     -0.631237  10 C  pz        
+     8     -0.510339   1 C  py               18     -0.442048   2 C  pz        
+     5      0.397131   1 C  pz               33      0.375619   6 C  pz        
+    19     -0.316812   3 H  s                21      0.315342   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.244437D-01
+              MO Center=  4.7D-01, -1.5D-01,  2.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30     -0.794344   6 C  s                16      0.773534   2 C  px        
+    17     -0.734604   2 C  py               32      0.574157   6 C  py        
+    48     -0.547279  10 C  pz               28     -0.524191   6 C  py        
+    33      0.502550   6 C  pz                9     -0.485917   1 C  pz        
+    29     -0.445708   6 C  pz               47     -0.442528  10 C  py        
+
+ Vector   35  Occ=0.000000D+00  E= 8.380242D-01
+              MO Center=  3.8D-01,  2.8D-01, -2.0D-03, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.971155   2 C  px               30     -0.684374   6 C  s         
+    13     -0.629995   2 C  py                9     -0.602585   1 C  pz        
+    17      0.556836   2 C  py               47      0.536174  10 C  py        
+    33     -0.505534   6 C  pz                6      0.467949   1 C  s         
+     8      0.446190   1 C  py               18      0.446673   2 C  pz        
+
+ Vector   36  Occ=0.000000D+00  E= 8.571458D-01
+              MO Center=  9.5D-01, -4.3D-01,  4.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16     -0.687546   2 C  px               36      0.648030   8 H  s         
+    12      0.629057   2 C  px               31     -0.571560   6 C  px        
+     7     -0.556344   1 C  px               34      0.448961   7 H  s         
+    33     -0.435891   6 C  pz               27      0.381461   6 C  px        
+    48      0.292992  10 C  pz               29      0.279225   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.718428D-01
+              MO Center= -6.8D-02, -5.6D-01,  3.1D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.495005   2 C  pz                9     -0.830242   1 C  pz        
+    17     -0.727279   2 C  py               14     -0.698158   2 C  pz        
+    47     -0.661061  10 C  py               45      0.648368  10 C  s         
+    30     -0.622299   6 C  s                 7     -0.554128   1 C  px        
+    16      0.515468   2 C  px               46     -0.497191  10 C  px        
+
+ Vector   38  Occ=0.000000D+00  E= 9.279890D-01
+              MO Center= -1.9D-01, -1.1D-01, -1.5D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17     -1.198766   2 C  py                8      1.101777   1 C  py        
+    48      1.059524  10 C  pz               16      0.815986   2 C  px        
+     9      0.688439   1 C  pz                7     -0.680858   1 C  px        
+    30     -0.672592   6 C  s                47      0.672536  10 C  py        
+    22     -0.661257   4 H  s                50     -0.605629  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.859309D-01
+              MO Center= -5.4D-01,  1.9D-01, -4.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.104667   2 C  px               30     -0.900906   6 C  s         
+    46     -0.755821  10 C  px               50     -0.715955  11 H  s         
+     8      0.678805   1 C  py               38      0.590251   9 H  s         
+    18      0.504914   2 C  pz               52      0.494802  12 H  s         
+    22     -0.472566   4 H  s                32     -0.471039   6 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.918559D-01
+              MO Center=  1.9D-01,  5.7D-02, -7.2D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.387897  10 C  px               17     -1.035478   2 C  py        
+    52     -0.898951  12 H  s                 9     -0.856858   1 C  pz        
+    37     -0.759650   8 H  s                 8      0.743407   1 C  py        
+    16     -0.729670   2 C  px               45      0.732152  10 C  s         
+     6     -0.715489   1 C  s                18      0.696540   2 C  pz        
+
+ Vector   41  Occ=0.000000D+00  E= 1.037828D+00
+              MO Center= -5.0D-01,  2.7D-01, -4.1D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.768120   9 H  s                18      0.661746   2 C  pz        
+    20      0.657014   3 H  s                50     -0.619088  11 H  s         
+    38     -0.567555   9 H  s                49      0.541278  11 H  s         
+    21      0.480563   4 H  s                19     -0.472281   3 H  s         
+    31      0.461783   6 C  px                5     -0.449315   1 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.058361D+00
+              MO Center=  9.0D-01, -4.2D-01,  4.3D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.397036   6 C  py               37     -1.304976   8 H  s         
+    35      1.266166   7 H  s                31      0.962966   6 C  px        
+    46     -0.796835  10 C  px               28     -0.678095   6 C  py        
+    52      0.619605  12 H  s                22      0.598447   4 H  s         
+    33     -0.587031   6 C  pz                8     -0.557662   1 C  py        
+
+ Vector   43  Occ=0.000000D+00  E= 1.079961D+00
+              MO Center= -7.9D-01, -1.2D-01, -6.2D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.089051   3 H  s                39     -0.955225   9 H  s         
+    22     -0.811074   4 H  s                19     -0.733990   3 H  s         
+    16     -0.624425   2 C  px               38      0.590200   9 H  s         
+    50      0.509638  11 H  s                48     -0.468960  10 C  pz        
+    21      0.457813   4 H  s                 8      0.448136   1 C  py        
+
+ Vector   44  Occ=0.000000D+00  E= 1.085662D+00
+              MO Center= -6.5D-01, -2.0D-01,  2.0D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.792296   5 H  s                22      0.621242   4 H  s         
+    24     -0.616906   5 H  s                21     -0.570419   4 H  s         
+    32     -0.548555   6 C  py               46      0.542989  10 C  px        
+    49      0.534049  11 H  s                51     -0.480266  12 H  s         
+    31     -0.476190   6 C  px                9     -0.442829   1 C  pz        
+
+ Vector   45  Occ=0.000000D+00  E= 1.121198D+00
+              MO Center= -1.4D-01, -4.5D-01,  2.1D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.104623   5 H  s                23     -0.761328   5 H  s         
+    35     -0.660059   7 H  s                51     -0.629954  12 H  s         
+    52      0.520753  12 H  s                30      0.512778   6 C  s         
+     6     -0.499419   1 C  s                31      0.489583   6 C  px        
+    37     -0.461597   8 H  s                 9     -0.426608   1 C  pz        
+
+ Vector   46  Occ=0.000000D+00  E= 1.138868D+00
+              MO Center=  2.9D-01,  5.5D-01, -1.8D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.152358  10 C  py               52     -1.062040  12 H  s         
+    17      1.015733   2 C  py               16     -0.898837   2 C  px        
+    31     -0.728221   6 C  px               50     -0.675020  11 H  s         
+    18     -0.604477   2 C  pz               37      0.599058   8 H  s         
+    30      0.563365   6 C  s                32      0.540478   6 C  py        
+
+ Vector   47  Occ=0.000000D+00  E= 1.176262D+00
+              MO Center= -6.1D-02, -1.6D-01, -2.7D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.567304   2 C  px               30     -1.575986   6 C  s         
+    17     -1.271700   2 C  py               31      1.277616   6 C  px        
+    45      1.042243  10 C  s                18      1.000897   2 C  pz        
+     8      0.858306   1 C  py               12     -0.612016   2 C  px        
+    35     -0.590171   7 H  s                15      0.577276   2 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.431694D+00
+              MO Center=  5.1D-01, -3.5D-01,  2.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.390036   6 C  s                26     -1.277792   6 C  s         
+    11     -0.931662   2 C  s                15      0.902285   2 C  s         
+    16     -0.795261   2 C  px               35     -0.656033   7 H  s         
+    37     -0.609694   8 H  s                 2     -0.554012   1 C  s         
+     6      0.544997   1 C  s                41     -0.493279  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.509475D+00
+              MO Center=  6.6D-01, -4.6D-01,  3.0D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.198602   2 C  py               16      2.322819   2 C  px        
+    32     -2.200389   6 C  py               45     -1.729898  10 C  s         
+    31     -1.457379   6 C  px                6      1.411256   1 C  s         
+    18     -1.371714   2 C  pz               33      1.026455   6 C  pz        
+     7      0.867015   1 C  px               35     -0.758212   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.758319D+00
+              MO Center=  3.8D-01, -2.5D-01,  1.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.499708   6 C  s                 6     -2.183593   1 C  s         
+    45     -1.844190  10 C  s                16     -1.659332   2 C  px        
+    15     -1.493768   2 C  s                26     -1.268138   6 C  s         
+     2      1.023532   1 C  s                41      0.980822  10 C  s         
+    31     -0.831762   6 C  px               11      0.653511   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.890270D+00
+              MO Center=  1.9D-01,  3.6D-02,  5.2D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.187974   2 C  s                45     -2.947553  10 C  s         
+    30     -2.560093   6 C  s                 6     -2.055127   1 C  s         
+    11     -1.656956   2 C  s                41      1.043208  10 C  s         
+     2      0.728787   1 C  s                31      0.669914   6 C  px        
+    47      0.627704  10 C  py               16      0.612997   2 C  px        
+
+ Vector   52  Occ=0.000000D+00  E= 2.053600D+00
+              MO Center= -5.6D-01,  5.2D-02, -2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.430326   1 C  s                45     -3.862986  10 C  s         
+    17      2.274921   2 C  py               16      1.814933   2 C  px        
+     2     -1.563881   1 C  s                41      1.432465  10 C  s         
+    47      0.921281  10 C  py                7      0.849819   1 C  px        
+    18     -0.825233   2 C  pz               32     -0.749522   6 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.15625900 y =  -0.22922206 z =   0.08391956
+
+ moments of inertia (a.u.)
+ ------------------
+         208.229923565514         -23.863889905988         -21.306010787585
+         -23.863889905988         243.105308317010          72.062818264514
+         -21.306010787585          72.062818264514         339.891830959247
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.171906     -2.055382     -2.055382      3.938859
+     1   0 1 0      0.071833      3.532691      3.532691     -6.993549
+     1   0 0 1     -0.066489     -1.094850     -1.094850      2.123212
+
+     2   2 0 0    -19.236230    -70.664206    -70.664206    122.092183
+     2   1 1 0      0.474177     -7.444189     -7.444189     15.362555
+     2   1 0 1      0.003169     -6.473051     -6.473051     12.949271
+     2   0 2 0    -19.496665    -60.427838    -60.427838    101.359011
+     2   0 1 1     -0.403430     22.585729     22.585729    -45.574889
+     2   0 0 2    -20.476383    -29.993598    -29.993598     39.510812
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.252399  -1.560678   0.334194   -0.002153  -0.001933  -0.002954
+   2 C       0.301426  -0.276542   0.176285   -0.004497   0.010843  -0.028563
+   3 H      -2.921989  -2.087459  -1.542847    0.001317   0.000732   0.005223
+   4 H      -3.659681  -0.293816   1.152382    0.002705  -0.002943  -0.001620
+   5 H      -2.162897  -3.260294   1.487662   -0.000788   0.003492  -0.001880
+   6 C       2.396694  -1.310805   1.098518   -0.003333  -0.001170  -0.009576
+   7 H       2.361117  -3.012432   2.219395   -0.000758   0.008063   0.002434
+   8 H       4.204443  -0.354152   0.955699   -0.000862  -0.000193  -0.000143
+   9 H       0.046551   1.298133  -3.113314    0.009989  -0.037402  -0.003842
+  10 C       0.359011   2.173313  -1.178137   -0.006241   0.017091   0.030546
+  11 H      -0.996072   3.537613  -0.411226    0.005499   0.002895   0.012894
+  12 H       2.238998   3.027131  -1.209690   -0.000877   0.000528  -0.002521
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     9
- neb: final energy  -156.35932069046305     
- neb: sum0,sum0_old=   6.4262522504241873E-002   7.8696698121617489E-002                    1 T  0.10000000000000002     
+ neb: final energy  -156.35931921051650     
+ neb: sum0a,sum0b,sum0,sum0_old=   7.8675056809011309E-002   6.4261940671725762E-002   6.4261940671725762E-002   7.8675056809011309E-002                    1 T  0.10000000000000002     
+ neb: imax,Gmax=                  222   5.2707880726398683E-002
 
  neb: Path Energy #                    2
- ----------------------------
- neb:                     1  -156.37324321739513     
- neb:                     2  -156.35937317091026     
- neb:                     3  -156.31562253185683     
- neb:                     4  -156.24871023784297     
- neb:                     5  -156.18873174543694     
- neb:                     6  -156.18847209171673     
- neb:                     7  -156.24835229477219     
- neb:                     8  -156.31540056783908     
- neb:                     9  -156.35932069046305     
- neb:                    10  -156.37324274682101     
+ neb: ----------------------------
+ neb:                     1  -156.37324303279348     
+ neb:                     2  -156.35937231147014     
+ neb:                     3  -156.31562108956803     
+ neb:                     4  -156.24870967231755     
+ neb:                     5  -156.18873075785893     
+ neb:                     6  -156.18846980655925     
+ neb:                     7  -156.24834911301900     
+ neb:                     8  -156.31539497958642     
+ neb:                     9  -156.35931921051650     
+ neb:                    10  -156.37324256572685     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.156E+03                                       *        *                           
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                    *                            *                 
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                           *                                              *        
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                 *                                                                *
+ neb: -0.156E+03 *                                                                         *
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.550E+01                            0.100E+02
+ neb:                                            Path
 
-
- XYZ FILE for bead_list:bead_list                                         
+ XYZ FILE for bead_list:bead                                              
  ------------------------------------------
                    12
- energy=  -156.37324321739513     
+energy=   -156.373243
 C          -1.300280   -0.634751    0.116911
 C           0.005174    0.129343    0.001902
 H          -1.454897   -1.265552   -0.768832
@@ -24228,119 +37377,119 @@ C           0.058497    1.462640    0.021371
 H          -0.837380    2.067801    0.121336
 H           0.999949    1.996997   -0.061952
                    12
- energy=  -156.35937317091026     
-C          -1.285904   -0.659031    0.125654
-C           0.020957    0.099855    0.019000
-H          -1.466736   -1.245314   -0.776270
-H          -2.125479    0.018479    0.266383
-H          -1.262122   -1.355982    0.965391
-C           1.247344   -0.728274   -0.055322
-H           1.334225   -1.427523    0.783281
-H           2.159346   -0.129896   -0.120558
-H           1.032475   -1.109038   -1.103037
-C           0.075297    1.425744   -0.058685
-H          -0.798602    2.043526    0.075458
-H           1.024327    1.945606   -0.137741
+energy=   -156.359372
+C          -1.285902   -0.659028    0.125652
+C           0.020956    0.099859    0.018982
+H          -1.466737   -1.245320   -0.776274
+H          -2.125475    0.018477    0.266381
+H          -1.262119   -1.355980    0.965393
+C           1.247347   -0.728277   -0.055327
+H           1.334224   -1.427514    0.783298
+H           2.159341   -0.129900   -0.120560
+H           1.032468   -1.109037   -1.103037
+C           0.075300    1.425754   -0.058675
+H          -0.798596    2.043517    0.075457
+H           1.024321    1.945600   -0.137738
                    12
- energy=  -156.31562253185683     
-C          -1.271899   -0.683526    0.134299
-C           0.036315    0.070375    0.034898
-H          -1.478645   -1.224782   -0.783396
-H          -2.097889   -0.006957    0.318204
-H          -1.244221   -1.412385    0.939500
-C           1.250037   -0.724037    0.026436
-H           1.320568   -1.454402    0.838049
-H           2.168927   -0.137929   -0.025952
-H           0.890975   -0.849459   -1.175465
-C           0.091913    1.388203   -0.139219
-H          -0.759608    2.018920    0.029768
-H           1.048654    1.894129   -0.213569
+energy=   -156.315621
+C          -1.271898   -0.683528    0.134290
+C           0.036308    0.070374    0.034868
+H          -1.478645   -1.224788   -0.783396
+H          -2.097884   -0.006959    0.318201
+H          -1.244216   -1.412379    0.939503
+C           1.250034   -0.724042    0.026418
+H           1.320569   -1.454384    0.838082
+H           2.168924   -0.137933   -0.025956
+H           0.890966   -0.849455   -1.175459
+C           0.091919    1.388211   -0.139202
+H          -0.759600    2.018909    0.029768
+H           1.048650    1.894125   -0.213563
                    12
- energy=  -156.24871023784297     
-C          -1.258799   -0.707666    0.141912
-C           0.054420    0.037097    0.041350
-H          -1.490514   -1.204875   -0.789619
-H          -2.070843   -0.031554    0.368013
-H          -1.226996   -1.466156    0.914263
-C           1.256914   -0.720631    0.118333
-H           1.308332   -1.480067    0.895019
-H           2.178868   -0.146060    0.064539
-H           0.745706   -0.593110   -1.252126
-C           0.107699    1.351773   -0.218820
-H          -0.721628    1.994682   -0.013025
-H           1.071968    1.844716   -0.286288
+energy=   -156.248710
+C          -1.258796   -0.707667    0.141902
+C           0.054412    0.037099    0.041322
+H          -1.490513   -1.204879   -0.789618
+H          -2.070837   -0.031555    0.368011
+H          -1.226992   -1.466151    0.914266
+C           1.256904   -0.720636    0.118311
+H           1.308332   -1.480049    0.895051
+H           2.178867   -0.146060    0.064536
+H           0.745698   -0.593104   -1.252119
+C           0.107706    1.351774   -0.218804
+H          -0.721618    1.994670   -0.013022
+H           1.071963    1.844710   -0.286283
                    12
- energy=  -156.18873174543694     
-C          -1.246509   -0.731456    0.148787
-C           0.077146   -0.002797    0.038807
-H          -1.502192   -1.185478   -0.795041
-H          -2.044543   -0.055316    0.416009
-H          -1.210312   -1.517612    0.889697
-C           1.265701   -0.719558    0.216468
-H           1.297031   -1.504425    0.952555
-H           2.188814   -0.154263    0.151626
-H           0.597123   -0.337057   -1.326469
-C           0.123252    1.317646   -0.299329
-H          -0.684880    1.971301   -0.053483
-H           1.094495    1.797167   -0.356075
+energy=   -156.188731
+C          -1.246510   -0.731456    0.148781
+C           0.077145   -0.002811    0.038789
+H          -1.502188   -1.185479   -0.795041
+H          -2.044539   -0.055315    0.416007
+H          -1.210307   -1.517607    0.889698
+C           1.265701   -0.719560    0.216464
+H           1.297027   -1.504406    0.952565
+H           2.188805   -0.154262    0.151621
+H           0.597117   -0.337057   -1.326465
+C           0.123257    1.317654   -0.299324
+H          -0.684871    1.971290   -0.053474
+H           1.094491    1.797159   -0.356069
                    12
- energy=  -156.18847209171673     
-C          -1.233698   -0.754206    0.155770
-C           0.103520   -0.049683    0.052853
-H          -1.512925   -1.166475   -0.800467
-H          -2.019611   -0.078102    0.461457
-H          -1.194906   -1.566338    0.866008
-C           1.266385   -0.713068    0.314189
-H           1.286152   -1.526816    1.005184
-H           2.197405   -0.162474    0.233918
-H           0.454055   -0.082195   -1.403671
-C           0.141292    1.277929   -0.387106
-H          -0.648657    1.947831   -0.092773
-H           1.116115    1.751749   -0.421810
+energy=   -156.188470
+C          -1.233696   -0.754208    0.155766
+C           0.103511   -0.049684    0.052836
+H          -1.512923   -1.166473   -0.800469
+H          -2.019605   -0.078101    0.461459
+H          -1.194901   -1.566336    0.866005
+C           1.266392   -0.713070    0.314187
+H           1.286145   -1.526799    1.005191
+H           2.197395   -0.162472    0.233922
+H           0.454049   -0.082197   -1.403672
+C           0.141296    1.277931   -0.387098
+H          -0.648648    1.947823   -0.092760
+H           1.116113    1.751738   -0.421813
                    12
- energy=  -156.24835229477219     
-C          -1.219793   -0.776914    0.163160
-C           0.122312   -0.083595    0.077723
-H          -1.523459   -1.146569   -0.806270
-H          -1.993419   -0.102681    0.509131
-H          -1.178872   -1.617612    0.840867
-C           1.265642   -0.705298    0.402581
-H           1.274621   -1.549097    1.058836
-H           2.206218   -0.170566    0.320844
-H           0.313864    0.176336   -1.485350
-C           0.159351    1.229164   -0.471016
-H          -0.609472    1.921757   -0.135596
-H           1.138132    1.703225   -0.491358
+energy=   -156.248349
+C          -1.219788   -0.776915    0.163153
+C           0.122318   -0.083607    0.077706
+H          -1.523461   -1.146567   -0.806271
+H          -1.993414   -0.102681    0.509136
+H          -1.178869   -1.617611    0.840863
+C           1.265641   -0.705291    0.402586
+H           1.274615   -1.549084    1.058838
+H           2.206210   -0.170566    0.320851
+H           0.313858    0.176330   -1.485355
+C           0.159351    1.229163   -0.471014
+H          -0.609467    1.921761   -0.135574
+H           1.138132    1.703219   -0.491365
                    12
- energy=  -156.31540056783908     
-C          -1.205880   -0.800739    0.170259
-C           0.140522   -0.114849    0.090785
-H          -1.534498   -1.125947   -0.811617
-H          -1.965819   -0.128387    0.558528
-H          -1.162144   -1.670610    0.814686
-C           1.266850   -0.699095    0.491197
-H           1.262525   -1.571734    1.115177
-H           2.215385   -0.178812    0.411343
-H           0.171062    0.433372   -1.564310
-C           0.175090    1.185569   -0.550972
-H          -0.568882    1.896109   -0.177632
-H           1.160916    1.653276   -0.563891
+energy=   -156.315395
+C          -1.205875   -0.800737    0.170260
+C           0.140522   -0.114855    0.090764
+H          -1.534503   -1.125947   -0.811623
+H          -1.965811   -0.128391    0.558532
+H          -1.162141   -1.670612    0.814680
+C           1.266851   -0.699092    0.491204
+H           1.262520   -1.571728    1.115181
+H           2.215382   -0.178811    0.411354
+H           0.171053    0.433363   -1.564320
+C           0.175090    1.185580   -0.550964
+H          -0.568875    1.896112   -0.177613
+H           1.160913    1.653270   -0.563902
                    12
- energy=  -156.35932069046305     
-C          -1.191921   -0.825875    0.176847
-C           0.159504   -0.146334    0.093298
-H          -1.546246   -1.104636   -0.816434
-H          -1.936622   -0.155481    0.609811
-H          -1.144557   -1.725273    0.787240
-C           1.268269   -0.693649    0.581301
-H           1.249453   -1.594116    1.174455
-H           2.224901   -0.187408    0.505729
-H           0.024639    0.686948   -1.647490
-C           0.189978    1.150060   -0.623445
-H          -0.527099    1.872020   -0.217624
-H           1.184829    1.601893   -0.640135
+energy=   -156.359319
+C          -1.191918   -0.825875    0.176848
+C           0.159508   -0.146340    0.093286
+H          -1.546250   -1.104635   -0.816439
+H          -1.936619   -0.155480    0.609814
+H          -1.144555   -1.725272    0.787236
+C           1.268275   -0.693648    0.581310
+H           1.249449   -1.594110    1.174453
+H           2.224894   -0.187409    0.505734
+H           0.024634    0.686942   -1.647494
+C           0.189980    1.150067   -0.623443
+H          -0.527098    1.872024   -0.217611
+H           1.184826    1.601888   -0.640140
                    12
- energy=  -156.37324274682101     
+energy=   -156.373243
 C          -1.178322   -0.851261    0.183347
 C           0.178548   -0.178682    0.094844
 H          -1.557872   -1.083366   -0.820835
@@ -24354,14 +37503,14 @@ C           0.205069    1.115551   -0.696073
 H          -0.484929    1.848265   -0.256349
 H           1.208645    1.550506   -0.716648
 
- neb: imax,Gmax=                  222   5.2710338689066168E-002
       
      NEB Method
-     algorithm      =         0
+     algorithm      =         3 (QN Fixed Point - Damped Verlet)
      maxiter        =        10
      nbeads         =        10
      nhist          =        10
      natoms         =        12
+     system type    =         0
      stepsize       = 0.100E+00
      trust          = 0.100E+00
      kbeads         = 0.100E+00
@@ -24369,17 +37518,20 @@ H           1.208645    1.550506   -0.716648
      Grms tolerance = 0.300E-03
      Xmax tolerance = 0.180E-03
      Xrms tolerance = 0.120E-03
+     First Replica  = frozen
+     Last Replica   = frozen
       
 
      Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
      ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb    2    -156.288690    -156.188732    -156.373243    -156.188472  0.52710  0.00704  0.00213  0.03460   2397.1
+@neb    2    -156.288688    -156.188731    -156.373243    -156.188470  0.05271  0.01336  0.00403  0.00346     28.0
                                                                     
 
- neb: iteration #                    3                    3
+ it,converged=                    2 F
+ neb: iteration #                    3
  neb: using fixed point
- neb: |<s|s>|,<g|s>=  0.10317546090805665       0.24552598577334458     
- neb: running internal beads
+ neb: |<s|s>|,<g|s>=  0.10324584333873980       0.24568976624353717     
+ neb: taking fixed point step, running internal beads
  neb: running bead                     2
 
                                  NWChem DFT Module
@@ -24389,6 +37541,16 @@ H           1.208645    1.550506   -0.716648
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -24405,9 +37567,9 @@ H           1.208645    1.550506   -0.716648
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -24436,7 +37598,7 @@ H           1.208645    1.550506   -0.716648
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -24448,316 +37610,573 @@ H           1.208645    1.550506   -0.716648
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    158.1
-   Time prior to 1st pass:    158.1
+   Time after variat. SCF:     28.4
+   Time prior to 1st pass:     28.4
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215829
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.932D+05 #integrals = 8.779D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1151002
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3603376161 -2.77D+02  3.10D-04  2.28D-04   158.9
- d= 0,ls=0.0,diis     2   -156.3603768779 -3.93D-05  7.11D-05  5.74D-06   159.2
- d= 0,ls=0.0,diis     3   -156.3603765683  3.10D-07  4.50D-05  9.10D-06   159.5
- d= 0,ls=0.0,diis     4   -156.3603776878 -1.12D-06  1.26D-05  4.20D-07   159.8
- d= 0,ls=0.0,diis     5   -156.3603777417 -5.38D-08  3.16D-06  4.74D-08   160.1
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3603777477 -6.02D-09  5.55D-07  4.40D-10   160.4
- d= 0,ls=0.0,diis     7   -156.3603777477 -7.11D-11  2.37D-07  4.40D-11   160.7
+ d= 0,ls=0.0,diis     1   -156.3603370542 -2.77D+02  3.10D-04  2.28D-04    28.5
+ d= 0,ls=0.0,diis     2   -156.3603763213 -3.93D-05  7.15D-05  5.80D-06    28.5
+ d= 0,ls=0.0,diis     3   -156.3603760031  3.18D-07  4.53D-05  9.23D-06    28.5
+ d= 0,ls=0.0,diis     4   -156.3603771393 -1.14D-06  1.26D-05  4.22D-07    28.6
+ d= 0,ls=0.0,diis     5   -156.3603771934 -5.40D-08  3.16D-06  4.76D-08    28.6
 
 
-         Total DFT energy =     -156.360377747741
-      One electron energy =     -446.600026577733
-           Coulomb energy =      194.579005560119
-    Exchange-Corr. energy =      -24.610315720562
- Nuclear repulsion energy =      120.270958990435
+         Total DFT energy =     -156.360377193362
+      One electron energy =     -446.600553797791
+           Coulomb energy =      194.579541007296
+    Exchange-Corr. energy =      -24.610350148674
+ Nuclear repulsion energy =      120.270985745807
 
- Numeric. integr. density =       32.000013900224
+ Numeric. integr. density =       32.000013893252
 
-     Total iterative time =      2.6s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
+ Vector    1  Occ=2.000000D+00  E=-1.012584D+01
+              MO Center=  1.9D-02,  1.0D-01,  2.4D-02, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985242   2 C  s                11      0.110332   2 C  s         
+    15     -0.096686   2 C  s                45      0.033685  10 C  s         
+    25     -0.028031   6 C  s                 1     -0.025624   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011404D+01
+              MO Center=  1.2D+00, -7.3D-01, -5.7D-02, r^2= 1.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.977554   6 C  s                 1     -0.129681   1 C  s         
+    26      0.112044   6 C  s                30     -0.095586   6 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011195D+01
+              MO Center= -1.2D+00, -6.6D-01,  1.2D-01, r^2= 1.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.977417   1 C  s                25      0.128233   6 C  s         
+     2      0.111336   1 C  s                 6     -0.093211   1 C  s         
+    10      0.028594   2 C  s         
+
  Vector    4  Occ=2.000000D+00  E=-1.009569D+01
               MO Center=  7.5D-02,  1.4D+00, -5.8D-02, r^2= 3.0D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985255  10 C  s         
+    40      0.985256  10 C  s                41      0.106639  10 C  s         
+    45     -0.081741  10 C  s                15      0.025163   2 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.105170D-01
-              MO Center=  7.7D-02,  1.0D-04, -1.2D-02, r^2= 1.7D+00
+ Vector    5  Occ=2.000000D+00  E=-8.105164D-01
+              MO Center=  7.7D-02,  1.3D-04, -1.2D-02, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.333825   2 C  s                30      0.256877   6 C  s         
-     6      0.220821   1 C  s                45      0.188148  10 C  s         
+    15      0.333823   2 C  s                30      0.256873   6 C  s         
+     6      0.220820   1 C  s                45      0.188155  10 C  s         
     11      0.171088   2 C  s                10     -0.163231   2 C  s         
+    41      0.108741  10 C  s                25     -0.106925   6 C  s         
+    26      0.105304   6 C  s                40     -0.098304  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.934071D-01
+ Vector    6  Occ=2.000000D+00  E=-6.934061D-01
               MO Center= -3.0D-01, -5.9D-01,  3.8D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.511281   1 C  s                30     -0.412356   6 C  s         
-     1     -0.166484   1 C  s                 2      0.157042   1 C  s         
-    12     -0.150113   2 C  px        
+     6      0.511283   1 C  s                30     -0.412352   6 C  s         
+     1     -0.166485   1 C  s                 2      0.157043   1 C  s         
+    12     -0.150111   2 C  px               25      0.133953   6 C  s         
+    26     -0.125746   6 C  s                21      0.101468   4 H  s         
+    19      0.095079   3 H  s                23      0.093977   5 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.773873D-01
+ Vector    7  Occ=2.000000D+00  E=-6.773892D-01
               MO Center=  1.7D-01,  4.3D-01, -1.8D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.417939  10 C  s                30     -0.331818   6 C  s         
-     6     -0.219756   1 C  s                13      0.202107   2 C  py        
-    41      0.176119  10 C  s                40     -0.167631  10 C  s         
+    45      0.417934  10 C  s                30     -0.331825   6 C  s         
+     6     -0.219753   1 C  s                13      0.202108   2 C  py        
+    41      0.176118  10 C  s                40     -0.167630  10 C  s         
+    25      0.108158   6 C  s                26     -0.103906   6 C  s         
+    49      0.100004  11 H  s                15      0.095651   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.182817D-01
+ Vector    8  Occ=2.000000D+00  E=-5.182811D-01
               MO Center=  9.6D-02,  3.8D-01,  2.1D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468582   2 C  s                45     -0.269309  10 C  s         
-    30     -0.217176   6 C  s                43     -0.206422  10 C  py        
-     6     -0.183205   1 C  s                27     -0.155227   6 C  px        
-     3      0.151657   1 C  px        
+    15      0.468581   2 C  s                45     -0.269305  10 C  s         
+    30     -0.217174   6 C  s                43     -0.206426  10 C  py        
+     6     -0.183206   1 C  s                27     -0.155223   6 C  px        
+     3      0.151657   1 C  px               11      0.135327   2 C  s         
+    10     -0.132460   2 C  s                51     -0.125802  12 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.527923D-01
+ Vector    9  Occ=2.000000D+00  E=-4.527925D-01
               MO Center=  2.2D-01, -4.2D-02,  4.2D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.214563  10 C  px               29     -0.173464   6 C  pz        
-    12      0.167961   2 C  px               34     -0.163149   7 H  s         
-     4     -0.150773   1 C  py        
+    42      0.214579  10 C  px               29     -0.173451   6 C  pz        
+    12      0.167962   2 C  px               34     -0.163141   7 H  s         
+     4     -0.150784   1 C  py               28      0.137720   6 C  py        
+    46      0.133709  10 C  px               33     -0.128404   6 C  pz        
+    35     -0.127606   7 H  s                16      0.126680   2 C  px        
 
- Vector   10  Occ=2.000000D+00  E=-4.464835D-01
+ Vector   10  Occ=2.000000D+00  E=-4.464837D-01
               MO Center=  7.0D-02,  2.3D-01,  3.4D-03, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.233835   2 C  py               43     -0.234962  10 C  py        
-    27      0.193743   6 C  px                3     -0.183400   1 C  px        
-    17      0.164255   2 C  py        
+    13      0.233831   2 C  py               43     -0.234965  10 C  py        
+    27      0.193729   6 C  px                3     -0.183403   1 C  px        
+    17      0.164252   2 C  py               45     -0.148924  10 C  s         
+    36      0.148135   8 H  s                21      0.135424   4 H  s         
+    31      0.132990   6 C  px               47     -0.130120  10 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.388475D-01
+ Vector   11  Occ=2.000000D+00  E=-4.388485D-01
               MO Center=  5.0D-02, -3.0D-01, -2.8D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.224288   6 C  pz                5      0.181579   1 C  pz        
-    42      0.171463  10 C  px               33      0.164487   6 C  pz        
-    38     -0.158935   9 H  s         
+    29      0.224300   6 C  pz                5      0.181573   1 C  pz        
+    42      0.171447  10 C  px               33      0.164498   6 C  pz        
+    38     -0.158933   9 H  s                23      0.146401   5 H  s         
+    39     -0.143341   9 H  s                 9      0.131128   1 C  pz        
+    24      0.127497   5 H  s                14      0.123823   2 C  pz        
 
- Vector   12  Occ=2.000000D+00  E=-3.927417D-01
+ Vector   12  Occ=2.000000D+00  E=-3.927412D-01
               MO Center= -4.8D-01, -8.7D-01, -2.4D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.312580   1 C  pz                9      0.247569   1 C  pz        
-    29     -0.218079   6 C  pz               19     -0.203922   3 H  s         
-    20     -0.186395   3 H  s                33     -0.181944   6 C  pz        
+     5      0.312585   1 C  pz                9      0.247574   1 C  pz        
+    29     -0.218072   6 C  pz               19     -0.203923   3 H  s         
+    20     -0.186398   3 H  s                33     -0.181940   6 C  pz        
+    23      0.145725   5 H  s                34     -0.138497   7 H  s         
+    24      0.129507   5 H  s                38      0.124613   9 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.694949D-01
+ Vector   13  Occ=2.000000D+00  E=-3.694958D-01
               MO Center= -6.1D-01, -1.1D-01,  1.3D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.272952   1 C  py                8      0.217759   1 C  py        
-    21      0.207214   4 H  s                22      0.195531   4 H  s         
-    42      0.174501  10 C  px               27     -0.160673   6 C  px        
+     4      0.272961   1 C  py                8      0.217766   1 C  py        
+    21      0.207209   4 H  s                22      0.195525   4 H  s         
+    42      0.174508  10 C  px               27     -0.160662   6 C  px        
+     3     -0.138513   1 C  px               23     -0.137962   5 H  s         
+    24     -0.134474   5 H  s                51      0.129267  12 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.526303D-01
+ Vector   14  Occ=2.000000D+00  E=-3.526311D-01
               MO Center=  5.6D-01, -3.3D-01, -1.5D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28     -0.244683   6 C  py               13      0.231636   2 C  py        
-    32     -0.201673   6 C  py               43     -0.201013  10 C  py        
-    37     -0.191778   8 H  s                36     -0.183541   8 H  s         
-     3     -0.170799   1 C  px        
+    28     -0.244694   6 C  py               13      0.231635   2 C  py        
+    32     -0.201682   6 C  py               43     -0.201012  10 C  py        
+    37     -0.191779   8 H  s                36     -0.183546   8 H  s         
+     3     -0.170799   1 C  px               17      0.143988   2 C  py        
+     4     -0.135546   1 C  py               39      0.128060   9 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.331423D-01
+ Vector   15  Occ=2.000000D+00  E=-3.331401D-01
               MO Center=  1.5D-01,  2.8D-01, -2.8D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.274542   2 C  px               28      0.206438   6 C  py        
-    16      0.195926   2 C  px               42     -0.194322  10 C  px        
-     3     -0.190690   1 C  px               27     -0.186398   6 C  px        
-    50      0.179505  11 H  s                46     -0.163994  10 C  px        
-    49      0.162482  11 H  s                32      0.158967   6 C  py        
+    12      0.274550   2 C  px               28      0.206432   6 C  py        
+    16      0.195933   2 C  px               42     -0.194312  10 C  px        
+     3     -0.190700   1 C  px               27     -0.186409   6 C  px        
+    50      0.179497  11 H  s                46     -0.163987  10 C  px        
+    49      0.162476  11 H  s                32      0.158964   6 C  py        
 
- Vector   16  Occ=2.000000D+00  E=-2.375404D-01
+ Vector   16  Occ=2.000000D+00  E=-2.375420D-01
               MO Center=  5.5D-02,  6.2D-01, -6.8D-02, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.377468  10 C  pz               44      0.348156  10 C  pz        
-    18      0.315262   2 C  pz               14      0.305418   2 C  pz        
+    48      0.377466  10 C  pz               44      0.348156  10 C  pz        
+    18      0.315262   2 C  pz               14      0.305420   2 C  pz        
+    39      0.147390   9 H  s                20      0.126239   3 H  s         
+    24     -0.114229   5 H  s                35     -0.098130   7 H  s         
+    29     -0.097080   6 C  pz               38      0.096078   9 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 4.024773D-02
+ Vector   17  Occ=0.000000D+00  E= 4.025011D-02
               MO Center= -1.0D-03,  5.4D-01, -5.4D-02, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.642275   2 C  pz               48     -0.640066  10 C  pz        
-    14      0.380827   2 C  pz               44     -0.334769  10 C  pz        
-    20      0.328124   3 H  s                39      0.258600   9 H  s         
-    35     -0.234853   7 H  s                24     -0.225576   5 H  s         
+    18      0.642277   2 C  pz               48     -0.640073  10 C  pz        
+    14      0.380825   2 C  pz               44     -0.334770  10 C  pz        
+    20      0.328122   3 H  s                39      0.258585   9 H  s         
+    35     -0.234866   7 H  s                24     -0.225596   5 H  s         
+     9      0.124952   1 C  pz               45      0.087903  10 C  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.149211D-01
+ Vector   18  Occ=0.000000D+00  E= 1.149204D-01
               MO Center=  2.1D-01, -6.4D-01, -1.4D-01, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.299601   6 C  s                 6      1.125178   1 C  s         
-    39     -0.863754   9 H  s                35     -0.668514   7 H  s         
-    20     -0.644644   3 H  s                24     -0.626717   5 H  s         
-    45      0.561696  10 C  s                37     -0.535557   8 H  s         
-    22     -0.510429   4 H  s                52     -0.440083  12 H  s         
+    30      1.299611   6 C  s                 6      1.125153   1 C  s         
+    39     -0.863829   9 H  s                35     -0.668514   7 H  s         
+    20     -0.644671   3 H  s                24     -0.626716   5 H  s         
+    45      0.561654  10 C  s                37     -0.535497   8 H  s         
+    22     -0.510378   4 H  s                52     -0.440022  12 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.488921D-01
+ Vector   19  Occ=0.000000D+00  E= 1.488927D-01
               MO Center=  3.3D-01, -7.1D-02, -8.0D-02, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.923001   8 H  s                22      0.911735   4 H  s         
-    39     -0.740077   9 H  s                32     -0.698589   6 C  py        
-    52      0.571210  12 H  s                 8     -0.546410   1 C  py        
-    35     -0.509168   7 H  s                47     -0.503367  10 C  py        
-    31     -0.470819   6 C  px               45     -0.455412  10 C  s         
+    37      0.922989   8 H  s                22      0.911830   4 H  s         
+    39     -0.740053   9 H  s                32     -0.698546   6 C  py        
+    52      0.571221  12 H  s                 8     -0.546372   1 C  py        
+    35     -0.509087   7 H  s                47     -0.503398  10 C  py        
+    31     -0.470825   6 C  px               45     -0.455492  10 C  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.695533D-01
+ Vector   20  Occ=0.000000D+00  E= 1.695550D-01
               MO Center= -2.4D-01,  6.9D-01,  1.2D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.015368  11 H  s                52     -0.903835  12 H  s         
-    46      0.835083  10 C  px               22      0.741121   4 H  s         
-     7      0.687048   1 C  px               24     -0.526245   5 H  s         
-    37     -0.491239   8 H  s                31      0.468738   6 C  px        
-     6      0.375077   1 C  s                35      0.356983   7 H  s         
+    50      1.015341  11 H  s                52     -0.903836  12 H  s         
+    46      0.835058  10 C  px               22      0.741050   4 H  s         
+     7      0.687037   1 C  px               24     -0.526353   5 H  s         
+    37     -0.491235   8 H  s                31      0.468757   6 C  px        
+     6      0.375261   1 C  s                35      0.357016   7 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.810720D-01
+ Vector   21  Occ=0.000000D+00  E= 1.810700D-01
               MO Center= -2.5D-01, -9.4D-01,  2.9D-02, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.717537   1 C  s                30     -1.267815   6 C  s         
-    24     -1.192298   5 H  s                39      0.849653   9 H  s         
-    20     -0.789189   3 H  s                37      0.773381   8 H  s         
-    22     -0.457504   4 H  s                 8     -0.453257   1 C  py        
-    33      0.402181   6 C  pz               31     -0.250568   6 C  px        
+     6      1.717476   1 C  s                30     -1.267708   6 C  s         
+    24     -1.192253   5 H  s                39      0.849639   9 H  s         
+    20     -0.789202   3 H  s                37      0.773421   8 H  s         
+    22     -0.457512   4 H  s                 8     -0.453271   1 C  py        
+    33      0.402231   6 C  pz               31     -0.250618   6 C  px        
 
- Vector   22  Occ=0.000000D+00  E= 1.892230D-01
+ Vector   22  Occ=0.000000D+00  E= 1.892225D-01
               MO Center=  2.1D-01, -7.7D-01,  3.4D-02, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.256274   7 H  s                33     -1.041573   6 C  pz        
-    20     -0.796616   3 H  s                39     -0.757712   9 H  s         
-     6      0.744348   1 C  s                 9     -0.639845   1 C  pz        
-    45     -0.621306  10 C  s                22     -0.546750   4 H  s         
-    18      0.464070   2 C  pz               24      0.446210   5 H  s         
+    35      1.256332   7 H  s                33     -1.041570   6 C  pz        
+    20     -0.796697   3 H  s                39     -0.757645   9 H  s         
+     6      0.744301   1 C  s                 9     -0.639939   1 C  pz        
+    45     -0.621077  10 C  s                22     -0.546666   4 H  s         
+    18      0.464095   2 C  pz               24      0.446299   5 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 1.987129D-01
+ Vector   23  Occ=0.000000D+00  E= 1.987181D-01
               MO Center=  4.2D-01,  9.9D-01,  1.1D-01, r^2= 5.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.766282  10 C  s                30     -1.105146   6 C  s         
-    52     -1.079091  12 H  s                50     -1.030238  11 H  s         
-    37      0.788808   8 H  s                 6     -0.585181   1 C  s         
-    35      0.586044   7 H  s                17     -0.470783   2 C  py        
-    22      0.446748   4 H  s                47      0.374040  10 C  py        
+    45      1.766386  10 C  s                30     -1.105167   6 C  s         
+    52     -1.079138  12 H  s                50     -1.030320  11 H  s         
+    37      0.788824   8 H  s                 6     -0.585233   1 C  s         
+    35      0.585879   7 H  s                17     -0.470813   2 C  py        
+    22      0.446853   4 H  s                47      0.374068  10 C  py        
 
- Vector   24  Occ=0.000000D+00  E= 2.088269D-01
+ Vector   24  Occ=0.000000D+00  E= 2.088253D-01
               MO Center= -6.6D-01, -1.1D+00, -1.4D-01, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.358343   3 H  s                 9      1.160489   1 C  pz        
-    24     -0.946934   5 H  s                35      0.712780   7 H  s         
-    39     -0.710811   9 H  s                33     -0.650228   6 C  pz        
-    15      0.427782   2 C  s                22     -0.406725   4 H  s         
-    30     -0.369835   6 C  s                 5      0.300815   1 C  pz        
+    20      1.358240   3 H  s                 9      1.160435   1 C  pz        
+    24     -0.946934   5 H  s                35      0.712871   7 H  s         
+    39     -0.710846   9 H  s                33     -0.650293   6 C  pz        
+    15      0.427768   2 C  s                22     -0.406740   4 H  s         
+    30     -0.369912   6 C  s                 5      0.300806   1 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.361487D-01
+ Vector   25  Occ=0.000000D+00  E= 2.361507D-01
               MO Center= -1.2D-01,  2.5D-01,  1.6D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.101200   4 H  s                37     -0.964361   8 H  s         
-     8     -0.886168   1 C  py               50     -0.844219  11 H  s         
-    32      0.813108   6 C  py               52      0.701823  12 H  s         
-    35      0.680448   7 H  s                46     -0.637302  10 C  px        
-    24     -0.624731   5 H  s                30      0.566704   6 C  s         
+    22      1.101201   4 H  s                37     -0.964409   8 H  s         
+     8     -0.886165   1 C  py               50     -0.844206  11 H  s         
+    32      0.813127   6 C  py               52      0.701853  12 H  s         
+    35      0.680402   7 H  s                46     -0.637295  10 C  px        
+    24     -0.624694   5 H  s                30      0.566806   6 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.584369D-01
+ Vector   26  Occ=0.000000D+00  E= 2.584355D-01
               MO Center= -1.1D-01, -3.6D-01,  2.4D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.920915   2 C  s                30     -1.114853   6 C  s         
-    31      1.069785   6 C  px                6     -1.062119   1 C  s         
-     7     -1.040532   1 C  px               45     -0.761845  10 C  s         
-    17     -0.677205   2 C  py                8     -0.509295   1 C  py        
-    47      0.377738  10 C  py               39      0.339493   9 H  s         
+    15      2.920859   2 C  s                30     -1.114828   6 C  s         
+    31      1.069774   6 C  px                6     -1.062083   1 C  s         
+     7     -1.040520   1 C  px               45     -0.761892  10 C  s         
+    17     -0.677213   2 C  py                8     -0.509295   1 C  py        
+    47      0.377702  10 C  py               39      0.339482   9 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.470414D-01
+ Vector   27  Occ=0.000000D+00  E= 3.470415D-01
               MO Center=  1.7D-01,  1.5D-01, -1.2D-02, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.428996   2 C  px               46     -1.484941  10 C  px        
-    30     -1.405819   6 C  s                 6      1.150135   1 C  s         
-    52      1.120938  12 H  s                50     -1.103721  11 H  s         
-    31      1.028797   6 C  px               32     -1.002003   6 C  py        
-     7      0.977414   1 C  px                8      0.875147   1 C  py        
+    16      2.428945   2 C  px               46     -1.485001  10 C  px        
+    30     -1.405740   6 C  s                 6      1.150100   1 C  s         
+    52      1.121010  12 H  s                50     -1.103785  11 H  s         
+    31      1.028764   6 C  px               32     -1.001967   6 C  py        
+     7      0.977399   1 C  px                8      0.875129   1 C  py        
 
- Vector   28  Occ=0.000000D+00  E= 4.392643D-01
+ Vector   28  Occ=0.000000D+00  E= 4.392676D-01
               MO Center=  8.1D-02,  1.1D+00, -5.0D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.130309   2 C  py               45     -2.902970  10 C  s         
-    47      2.896304  10 C  py               15      2.310849   2 C  s         
-    31     -0.966870   6 C  px                7      0.825533   1 C  px        
-    37      0.682740   8 H  s                22      0.632027   4 H  s         
-     8     -0.486690   1 C  py               30      0.480736   6 C  s         
+    17      3.130319   2 C  py               45     -2.903032  10 C  s         
+    47      2.896353  10 C  py               15      2.310963   2 C  s         
+    31     -0.966849   6 C  px                7      0.825522   1 C  px        
+    37      0.682728   8 H  s                22      0.632016   4 H  s         
+     8     -0.486680   1 C  py               30      0.480707   6 C  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.473036D-01
+ Vector   29  Occ=0.000000D+00  E= 6.473025D-01
               MO Center= -3.3D-02, -6.4D-01,  3.4D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.653823   6 C  px                7     -0.527084   1 C  px        
-     8      0.487451   1 C  py               27     -0.477413   6 C  px        
-     3      0.445666   1 C  px               15      0.367093   2 C  s         
-    21     -0.365336   4 H  s                36     -0.350015   8 H  s         
-     4     -0.303070   1 C  py               43      0.303268  10 C  py        
+    31      0.653797   6 C  px                7     -0.527065   1 C  px        
+     8      0.487437   1 C  py               27     -0.477405   6 C  px        
+     3      0.445668   1 C  px               15      0.367105   2 C  s         
+    21     -0.365331   4 H  s                36     -0.350020   8 H  s         
+     4     -0.303063   1 C  py               43      0.303269  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.888274D-01
+              MO Center= -3.8D-01, -1.0D-01, -1.2D-03, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.680672   1 C  py               46     -0.682327  10 C  px        
+     7      0.667712   1 C  px               32     -0.635227   6 C  py        
+     4     -0.459463   1 C  py                3     -0.451010   1 C  px        
+    28      0.416381   6 C  py               16      0.403509   2 C  px        
+    17      0.389485   2 C  py               42      0.365639  10 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.107073D-01
+              MO Center= -1.2D-02,  3.3D-01, -1.3D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.661651   1 C  pz               44     -0.625252  10 C  pz        
+    48      0.598784  10 C  pz               31      0.514097   6 C  px        
+    14     -0.492583   2 C  pz               17     -0.454915   2 C  py        
+    33      0.435702   6 C  pz                5     -0.363738   1 C  pz        
+    19      0.269936   3 H  s                32     -0.261406   6 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.193410D-01
+              MO Center=  1.9D-01, -1.7D-01,  6.0D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.951986   2 C  py                7      0.826802   1 C  px        
+    31     -0.774676   6 C  px               15     -0.581117   2 C  s         
+    28     -0.484579   6 C  py               45     -0.469803  10 C  s         
+    27      0.466385   6 C  px               43      0.464750  10 C  py        
+    32      0.461637   6 C  py                3     -0.453902   1 C  px        
+
+ Vector   33  Occ=0.000000D+00  E= 7.702534D-01
+              MO Center=  1.7D-01, -3.5D-01,  7.5D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.136232   6 C  pz                9     -0.859201   1 C  pz        
+    29     -0.655807   6 C  pz                5      0.495405   1 C  pz        
+    17     -0.410675   2 C  py               48      0.364973  10 C  pz        
+    19     -0.320366   3 H  s                23      0.314092   5 H  s         
+    38      0.306925   9 H  s                44     -0.306322  10 C  pz        
+
+ Vector   34  Occ=0.000000D+00  E= 8.236063D-01
+              MO Center=  1.6D-01,  4.0D-01,  4.8D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.021669   2 C  py               45     -0.800559  10 C  s         
+    48      0.724417  10 C  pz               44     -0.701625  10 C  pz        
+     8     -0.581881   1 C  py               33     -0.549392   6 C  pz        
+    31     -0.443576   6 C  px               30      0.434052   6 C  s         
+    32     -0.406196   6 C  py               14      0.345581   2 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.386055D-01
+              MO Center=  4.9D-01,  6.1D-02,  7.1D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.901354   2 C  px               17      0.705014   2 C  py        
+    45     -0.666889  10 C  s                12     -0.635287   2 C  px        
+     7      0.624748   1 C  px               32     -0.556631   6 C  py        
+     6      0.465268   1 C  s                36     -0.435466   8 H  s         
+    18      0.381472   2 C  pz                9     -0.377971   1 C  pz        
+
+ Vector   36  Occ=0.000000D+00  E= 8.569869D-01
+              MO Center=  1.3D-01,  1.0D+00,  5.3D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.671015  10 C  py               51     -0.649423  12 H  s         
+    16      0.621321   2 C  px                7      0.508274   1 C  px        
+    13     -0.453595   2 C  py               49     -0.453685  11 H  s         
+    43     -0.449737  10 C  py               12     -0.384802   2 C  px        
+     8      0.349608   1 C  py               17      0.313316   2 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.722103D-01
+              MO Center= -4.9D-01,  1.8D-01,  8.3D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.368026   2 C  py               18      0.869593   2 C  pz        
+    31     -0.813446   6 C  px                8     -0.714312   1 C  py        
+     9     -0.685481   1 C  pz               30      0.649256   6 C  s         
+    16     -0.633946   2 C  px               45     -0.630436  10 C  s         
+    14     -0.526544   2 C  pz               49     -0.445049  11 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.291295D-01
+              MO Center= -7.7D-02, -3.0D-01, -7.7D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.376997   6 C  pz                9      1.241547   1 C  pz        
+    18     -1.151334   2 C  pz               17      0.970923   2 C  py        
+     8     -0.711684   1 C  py               45     -0.698451  10 C  s         
+    24     -0.668094   5 H  s                35     -0.624804   7 H  s         
+    29     -0.593951   6 C  pz               39      0.558522   9 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.846554D-01
+              MO Center= -4.6D-02, -8.2D-01, -8.3D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.275330   2 C  py               45     -0.893729  10 C  s         
+     8     -0.701532   1 C  py               35     -0.679268   7 H  s         
+    38      0.558810   9 H  s                 7      0.510148   1 C  px        
+    20     -0.493449   3 H  s                32     -0.493502   6 C  py        
+    19      0.479293   3 H  s                24     -0.469878   5 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.917698D-01
+              MO Center=  2.9D-01, -4.1D-02, -4.7D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.407965   2 C  px               32     -1.264155   6 C  py        
+     8      1.144482   1 C  py               37      0.916702   8 H  s         
+    46     -0.828959  10 C  px               52      0.748812  12 H  s         
+     6      0.735823   1 C  s                30     -0.719118   6 C  s         
+    22     -0.674469   4 H  s                31     -0.643327   6 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.039250D+00
+              MO Center=  3.3D-02, -8.0D-01, -9.0D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.725317   9 H  s                20      0.705366   3 H  s         
+    18      0.650207   2 C  pz               35     -0.590144   7 H  s         
+    38     -0.552254   9 H  s                34      0.526777   7 H  s         
+    19     -0.514198   3 H  s                23      0.488055   5 H  s         
+    46      0.490459  10 C  px                8      0.417637   1 C  py        
+
+ Vector   42  Occ=0.000000D+00  E= 1.058374D+00
+              MO Center=  8.8D-02,  9.2D-01,  2.5D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.783689  10 C  px               52     -1.297711  12 H  s         
+    50      1.258763  11 H  s                42     -0.883749  10 C  px        
+    24      0.636862   5 H  s                 8      0.621712   1 C  py        
+    32     -0.617554   6 C  py               37      0.601725   8 H  s         
+    35     -0.509908   7 H  s                16     -0.441984   2 C  px        
+
+ Vector   43  Occ=0.000000D+00  E= 1.080760D+00
+              MO Center= -1.6D-01, -8.9D-01, -4.2D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.038103   3 H  s                39     -0.982065   9 H  s         
+    19     -0.713960   3 H  s                24     -0.703871   5 H  s         
+    33     -0.625032   6 C  pz               38      0.613938   9 H  s         
+     9      0.561550   1 C  pz               36     -0.492299   8 H  s         
+    35      0.467286   7 H  s                17     -0.460646   2 C  py        
+
+ Vector   44  Occ=0.000000D+00  E= 1.085385D+00
+              MO Center= -4.7D-01, -5.5D-01,  3.2D-01, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      0.759982   4 H  s                46     -0.753207  10 C  px        
+    24      0.697212   5 H  s                23     -0.613655   5 H  s         
+    22     -0.589662   4 H  s                34      0.561568   7 H  s         
+    35     -0.504214   7 H  s                36     -0.440548   8 H  s         
+    16     -0.430686   2 C  px               32      0.418639   6 C  py        
+
+ Vector   45  Occ=0.000000D+00  E= 1.120422D+00
+              MO Center= -4.7D-01,  1.2D-03,  8.1D-02, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.121698   4 H  s                21     -0.779098   4 H  s         
+    50     -0.635802  11 H  s                 7      0.613548   1 C  px        
+    36     -0.611351   8 H  s                47      0.609412  10 C  py        
+    45      0.549853  10 C  s                 6     -0.513832   1 C  s         
+     3     -0.508200   1 C  px               37      0.494837   8 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.139214D+00
+              MO Center=  7.5D-01, -1.6D-01,  2.0D-02, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.414712   2 C  py               31     -1.292984   6 C  px        
+    37      1.069574   8 H  s                47      1.062751  10 C  py        
+    35      0.646235   7 H  s                52     -0.617967  12 H  s         
+    45     -0.558425  10 C  s                 6      0.518029   1 C  s         
+    36     -0.515728   8 H  s                50     -0.515907  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.174794D+00
+              MO Center= -1.0D-01, -1.2D-01, -2.8D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.996174   2 C  py               45     -1.566361  10 C  s         
+    47      1.409865  10 C  py                7      1.016007   1 C  px        
+    30      1.019648   6 C  s                13     -0.730289   2 C  py        
+    50     -0.599587  11 H  s                15      0.581143   2 C  s         
+    52     -0.544913  12 H  s                23     -0.497506   5 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.431631D+00
+              MO Center=  9.2D-03,  5.3D-01, -2.4D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      2.385068  10 C  s                41     -1.276949  10 C  s         
+    17     -1.012384   2 C  py               11     -0.932151   2 C  s         
+    15      0.900777   2 C  s                50     -0.649041  11 H  s         
+    52     -0.616627  12 H  s                 2     -0.554872   1 C  s         
+     6      0.526219   1 C  s                26     -0.494374   6 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.510093D+00
+              MO Center= -3.8D-03,  7.3D-01, -5.5D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      4.149073   2 C  px               46     -2.818996  10 C  px        
+    30     -1.707147   6 C  s                 6      1.407133   1 C  s         
+    12     -0.818787   2 C  px               32     -0.798121   6 C  py        
+     8      0.793695   1 C  py               50     -0.767129  11 H  s         
+    52      0.689755  12 H  s                51      0.677396  12 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.758219D+00
+              MO Center=  4.3D-02,  3.4D-01, -3.9D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      3.505517  10 C  s                 6     -2.197503   1 C  s         
+    30     -1.841481   6 C  s                17     -1.825777   2 C  py        
+    15     -1.493886   2 C  s                41     -1.267611  10 C  s         
+    47     -1.152607  10 C  py                2      1.026146   1 C  s         
+    26      0.980229   6 C  s                11      0.650350   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.891292D+00
+              MO Center=  1.9D-01,  3.2D-02,  5.3D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.188293   2 C  s                30     -2.946113   6 C  s         
+    45     -2.564731  10 C  s                 6     -2.055732   1 C  s         
+    11     -1.657550   2 C  s                26      1.042820   6 C  s         
+    47      0.812903  10 C  py               32     -0.778250   6 C  py        
+     2      0.728158   1 C  s                41      0.536422  10 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.053370D+00
+              MO Center= -1.5D-01, -6.9D-01,  2.8D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.417108   1 C  s                30     -3.859807   6 C  s         
+    16      3.002384   2 C  px                2     -1.562275   1 C  s         
+    26      1.434471   6 C  s                46     -0.979332  10 C  px        
+     7      0.829061   1 C  px               31      0.719728   6 C  px        
+    32     -0.680224   6 C  py               20     -0.496869   3 H  s         
 
 
  center of mass
  --------------
- x =   0.01896731 y =   0.01485877 z =   0.01149098
+ x =   0.01897121 y =   0.01486647 z =   0.01148836
 
  moments of inertia (a.u.)
  ------------------
-         195.285192948034          -3.999141079639          14.675881925609
-          -3.999141079639         213.976442892109           6.421026233396
-          14.675881925609           6.421026233396         382.301549629998
+         195.285823914794          -3.998929070158          14.675724118187
+          -3.998929070158         213.976044389413           6.420285591431
+          14.675724118187           6.420285591431         382.301684819324
 
      Multipole analysis of the density
      ---------------------------------
@@ -24766,19 +38185,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.022625     -0.230194     -0.230194      0.437764
-     1   0 1 0     -0.194356      0.287427      0.287427     -0.769209
-     1   0 0 1      0.010150     -0.133025     -0.133025      0.276200
+     1   1 0 0     -0.022615     -0.230239     -0.230239      0.437863
+     1   0 1 0     -0.194319      0.287347      0.287347     -0.769013
+     1   0 0 1      0.010173     -0.132980     -0.132980      0.276134
 
-     2   2 0 0    -18.911170    -75.052194    -75.052194    131.193218
-     2   1 1 0      0.212374     -1.364623     -1.364623      2.941621
-     2   1 0 1     -0.047619      4.706143      4.706143     -9.459904
-     2   0 2 0    -19.573908    -68.214016    -68.214016    116.854123
-     2   0 1 1     -0.141584      1.835414      1.835414     -3.812413
-     2   0 0 2    -20.622780    -16.753854    -16.753854     12.884928
+     2   2 0 0    -18.911151    -75.051996    -75.051996    131.192842
+     2   1 1 0      0.212388     -1.364578     -1.364578      2.941544
+     2   1 0 1     -0.047564      4.706096      4.706096     -9.459757
+     2   0 2 0    -19.573903    -68.214103    -68.214103    116.854302
+     2   0 1 1     -0.141672      1.835189      1.835189     -3.812049
+     2   0 0 2    -20.622764    -16.753892    -16.753892     12.885020
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -24799,28 +38279,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.429453  -1.245575   0.239416   -0.001217  -0.001970  -0.002828
-   2 C       0.035777   0.194263   0.045227    0.010840  -0.017422  -0.016825
-   3 H      -2.771893  -2.353110  -1.468960   -0.000383   0.002215   0.003714
-   4 H      -4.016693   0.034784   0.506082    0.002914  -0.002552  -0.000034
-   5 H      -2.383893  -2.566536   1.824541   -0.000382   0.002381  -0.003010
-   6 C       2.355569  -1.376015  -0.112897    0.002710  -0.000033   0.029369
-   7 H       2.519170  -2.702165   1.474660    0.002323   0.007809   0.012184
-   8 H       4.080620  -0.244840  -0.222460    0.000736  -0.001911  -0.001393
-   9 H       1.955988  -2.095434  -2.079322   -0.022325   0.022435  -0.018510
-  10 C       0.142620   2.697483  -0.110289    0.000017  -0.006464  -0.008230
-  11 H      -1.510075   3.862520   0.137207    0.005416  -0.003504   0.005515
-  12 H       1.937465   3.674640  -0.264287   -0.000651  -0.000984   0.000049
+   1 C      -2.429446  -1.245569   0.239413   -0.001217  -0.001966  -0.002824
+   2 C       0.035780   0.194289   0.045199    0.010839  -0.017406  -0.016830
+   3 H      -2.771894  -2.353122  -1.468970   -0.000383   0.002212   0.003710
+   4 H      -4.016686   0.034782   0.506079    0.002915  -0.002553  -0.000034
+   5 H      -2.383885  -2.566536   1.824547   -0.000383   0.002378  -0.003007
+   6 C       2.355573  -1.376019  -0.112901    0.002716  -0.000034   0.029363
+   7 H       2.519166  -2.702151   1.474688    0.002324   0.007807   0.012188
+   8 H       4.080607  -0.244848  -0.222463    0.000732  -0.001913  -0.001392
+   9 H       1.955976  -2.095436  -2.079326   -0.022326   0.022436  -0.018509
+  10 C       0.142625   2.697495  -0.110267    0.000019  -0.006463  -0.008226
+  11 H      -1.510067   3.862503   0.137202    0.005421  -0.003510   0.005514
+  12 H       1.937453   3.674625  -0.264282   -0.000658  -0.000989   0.000048
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     2
- neb: final energy  -156.36037774774150     
+ neb: final energy  -156.36037719336198     
  neb: running bead                     3
 
                                  NWChem DFT Module
@@ -24830,6 +38310,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -24846,9 +38336,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -24877,7 +38367,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -24889,315 +38379,572 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    161.4
-   Time prior to 1st pass:    161.4
+   Time after variat. SCF:     28.9
+   Time prior to 1st pass:     28.9
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215829
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.943D+05 #integrals = 8.839D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1151002
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3191767393 -2.77D+02  7.00D-04  9.67D-04   161.9
- d= 0,ls=0.0,diis     2   -156.3193695240 -1.93D-04  1.42D-04  2.11D-05   162.3
- d= 0,ls=0.0,diis     3   -156.3193695285 -4.52D-09  8.18D-05  2.74D-05   162.6
- d= 0,ls=0.0,diis     4   -156.3193727798 -3.25D-06  2.82D-05  1.74D-06   162.9
- d= 0,ls=0.0,diis     5   -156.3193730036 -2.24D-07  7.18D-06  2.50D-07   163.2
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3193730352 -3.16D-08  1.61D-06  4.11D-09   163.4
- d= 0,ls=0.0,diis     7   -156.3193730359 -7.04D-10  6.87D-07  2.86D-10   163.7
+ d= 0,ls=0.0,diis     1   -156.3191770274 -2.77D+02  7.01D-04  9.68D-04    28.9
+ d= 0,ls=0.0,diis     2   -156.3193700214 -1.93D-04  1.43D-04  2.15D-05    29.0
+ d= 0,ls=0.0,diis     3   -156.3193699511  7.03D-08  8.30D-05  2.84D-05    29.0
+ d= 0,ls=0.0,diis     4   -156.3193733258 -3.37D-06  2.83D-05  1.75D-06    29.1
+ d= 0,ls=0.0,diis     5   -156.3193735507 -2.25D-07  7.19D-06  2.52D-07    29.1
 
 
-         Total DFT energy =     -156.319373035884
-      One electron energy =     -447.915678211441
-           Coulomb energy =      195.220710722230
-    Exchange-Corr. energy =      -24.598168689218
- Nuclear repulsion energy =      120.973763142546
+         Total DFT energy =     -156.319373550681
+      One electron energy =     -447.917064358005
+           Coulomb energy =      195.221978210702
+    Exchange-Corr. energy =      -24.598239995008
+ Nuclear repulsion energy =      120.973952591630
 
- Numeric. integr. density =       31.999985021296
+ Numeric. integr. density =       31.999985019200
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.008808D+01
+ Vector    1  Occ=2.000000D+00  E=-1.012777D+01
+              MO Center=  4.5D-02,  6.7D-02,  4.3D-02, r^2= 5.3D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.980338   2 C  s                11      0.110637   2 C  s         
+    25     -0.103579   6 C  s                15     -0.099119   2 C  s         
+    45      0.032523  10 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.012509D+01
+              MO Center=  1.2D+00, -7.2D-01,  1.7D-02, r^2= 5.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.980582   6 C  s                26      0.111094   6 C  s         
+    10      0.103239   2 C  s                30     -0.089000   6 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011254D+01
+              MO Center= -1.3D+00, -6.8D-01,  1.4D-01, r^2= 3.3D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.985787   1 C  s                 2      0.112651   1 C  s         
+     6     -0.095660   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.008807D+01
               MO Center=  9.2D-02,  1.4D+00, -1.4D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985399  10 C  s         
+    40      0.985399  10 C  s                41      0.106893  10 C  s         
+    45     -0.082245  10 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.208560D-01
+ Vector    5  Occ=2.000000D+00  E=-8.208579D-01
               MO Center=  1.4D-01, -5.3D-02, -1.9D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.353817   2 C  s                30      0.257706   6 C  s         
-     6      0.201250   1 C  s                11      0.169379   2 C  s         
-    45      0.168284  10 C  s                10     -0.165951   2 C  s         
+    15      0.353818   2 C  s                30      0.257696   6 C  s         
+     6      0.201255   1 C  s                11      0.169379   2 C  s         
+    45      0.168287  10 C  s                10     -0.165951   2 C  s         
+    25     -0.111551   6 C  s                26      0.110086   6 C  s         
+    41      0.102426  10 C  s                40     -0.092334  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.971456D-01
+ Vector    6  Occ=2.000000D+00  E=-6.971470D-01
               MO Center= -5.0D-01, -5.8D-01,  8.0D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.542195   1 C  s                30     -0.354208   6 C  s         
-     1     -0.177029   1 C  s                 2      0.167174   1 C  s         
-    12     -0.155720   2 C  px        
+     6      0.542210   1 C  s                30     -0.354176   6 C  s         
+     1     -0.177033   1 C  s                 2      0.167178   1 C  s         
+    12     -0.155715   2 C  px               25      0.116563   6 C  s         
+    26     -0.110155   6 C  s                21      0.106986   4 H  s         
+    19      0.102391   3 H  s                23      0.100801   5 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.741965D-01
+ Vector    7  Occ=2.000000D+00  E=-6.741976D-01
               MO Center=  2.7D-01,  4.7D-01, -1.9D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.420667  10 C  s                30     -0.352875   6 C  s         
-    13      0.207266   2 C  py               41      0.177401  10 C  s         
-    40     -0.170044  10 C  s                 6     -0.153290   1 C  s         
+    45      0.420653  10 C  s                30     -0.352906   6 C  s         
+    13      0.207270   2 C  py               41      0.177398  10 C  s         
+    40     -0.170042  10 C  s                 6     -0.153246   1 C  s         
+    25      0.115926   6 C  s                26     -0.112485   6 C  s         
+    49      0.104536  11 H  s                15      0.093633   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.207984D-01
+ Vector    8  Occ=2.000000D+00  E=-5.207957D-01
               MO Center=  2.8D-01,  1.5D-01,  5.9D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.464460   2 C  s                30     -0.256771   6 C  s         
-    45     -0.255219  10 C  s                 6     -0.180024   1 C  s         
-    27     -0.177919   6 C  px               43     -0.178685  10 C  py        
+    15      0.464458   2 C  s                30     -0.256777   6 C  s         
+    45     -0.255216  10 C  s                 6     -0.180024   1 C  s         
+    27     -0.177912   6 C  px               43     -0.178685  10 C  py        
+     3      0.148255   1 C  px               10     -0.123982   2 C  s         
+    11      0.122682   2 C  s                36     -0.117165   8 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.647442D-01
+ Vector    9  Occ=2.000000D+00  E=-4.647445D-01
               MO Center=  3.0D-01, -3.4D-01,  2.4D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.211833   6 C  pz               34      0.170547   7 H  s         
-    42     -0.161380  10 C  px               33      0.159908   6 C  pz        
-    12     -0.153455   2 C  px        
+    29      0.211845   6 C  pz               34      0.170537   7 H  s         
+    42     -0.161365  10 C  px               33      0.159917   6 C  pz        
+    12     -0.153440   2 C  px               28     -0.139524   6 C  py        
+     4      0.129597   1 C  py               35      0.126188   7 H  s         
+    16     -0.119339   2 C  px               19     -0.119761   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.490280D-01
+ Vector   10  Occ=2.000000D+00  E=-4.490265D-01
               MO Center=  8.8D-02,  2.6D-01,  3.0D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.239067  10 C  py               13      0.230106   2 C  py        
-    27      0.199109   6 C  px               45     -0.177261  10 C  s         
-    17      0.171450   2 C  py                3     -0.161202   1 C  px        
+    43     -0.239077  10 C  py               13      0.230110   2 C  py        
+    27      0.199086   6 C  px               45     -0.177271  10 C  s         
+    17      0.171457   2 C  py                3     -0.161233   1 C  px        
+    36      0.144600   8 H  s                21      0.134619   4 H  s         
+    31      0.130669   6 C  px                4      0.129440   1 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.328986D-01
+ Vector   11  Occ=2.000000D+00  E=-4.329025D-01
               MO Center= -2.5D-01, -1.4D-02,  8.2D-03, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.208036   1 C  pz               42      0.203926  10 C  px        
-    23      0.159617   5 H  s                 9      0.154291   1 C  pz        
+     5      0.208016   1 C  pz               42      0.203943  10 C  px        
+    23      0.159621   5 H  s                 9      0.154278   1 C  pz        
+    12      0.143727   2 C  px               49     -0.138240  11 H  s         
+    24      0.136418   5 H  s                46      0.134468  10 C  px        
+    29      0.131328   6 C  pz               39     -0.127332   9 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.943519D-01
+ Vector   12  Occ=2.000000D+00  E=-3.943565D-01
               MO Center= -5.0D-01, -6.0D-01, -7.1D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.282219   1 C  pz                9      0.224737   1 C  pz        
-    19     -0.205163   3 H  s                29     -0.193751   6 C  pz        
-    20     -0.187234   3 H  s                33     -0.170790   6 C  pz        
+     5      0.282232   1 C  pz                9      0.224747   1 C  pz        
+    19     -0.205173   3 H  s                29     -0.193751   6 C  pz        
+    20     -0.187241   3 H  s                33     -0.170790   6 C  pz        
+    34     -0.129013   7 H  s                38      0.114086   9 H  s         
+    43      0.114029  10 C  py               35     -0.108319   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.710240D-01
+ Vector   13  Occ=2.000000D+00  E=-3.710233D-01
               MO Center= -5.4D-01, -1.7D-01,  1.7D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.255939   1 C  py                8      0.205512   1 C  py        
-    21      0.205018   4 H  s                22      0.192361   4 H  s         
-    27     -0.172230   6 C  px               42      0.170323  10 C  px        
-     3     -0.159306   1 C  px               23     -0.152632   5 H  s         
+     4      0.255947   1 C  py                8      0.205519   1 C  py        
+    21      0.204996   4 H  s                22      0.192337   4 H  s         
+    27     -0.172206   6 C  px               42      0.170355  10 C  px        
+     3     -0.159266   1 C  px               23     -0.152650   5 H  s         
+    24     -0.147012   5 H  s                 7     -0.132437   1 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.490561D-01
-              MO Center=  2.5D-01, -7.2D-02,  3.2D-02, r^2= 3.2D+00
+ Vector   14  Occ=2.000000D+00  E=-3.490564D-01
+              MO Center=  2.5D-01, -7.3D-02,  3.2D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.232200   1 C  px               12     -0.194266   2 C  px        
-    37      0.187476   8 H  s                 7      0.177183   1 C  px        
-    13     -0.177663   2 C  py               27      0.171226   6 C  px        
-    36      0.163804   8 H  s                52      0.158337  12 H  s         
+     3      0.232209   1 C  px               12     -0.194252   2 C  px        
+    37      0.187503   8 H  s                 7      0.177190   1 C  px        
+    13     -0.177660   2 C  py               27      0.171245   6 C  px        
+    36      0.163832   8 H  s                52      0.158309  12 H  s         
+     4      0.145199   1 C  py               43      0.144911  10 C  py        
 
- Vector   15  Occ=2.000000D+00  E=-3.281758D-01
+ Vector   15  Occ=2.000000D+00  E=-3.281711D-01
               MO Center=  4.1D-01, -2.5D-02, -6.4D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.274094   6 C  py               32      0.214802   6 C  py        
-    12      0.203761   2 C  px               39     -0.177390   9 H  s         
-    50      0.160707  11 H  s                16      0.155597   2 C  px        
+    28      0.274094   6 C  py               32      0.214808   6 C  py        
+    12      0.203780   2 C  px               39     -0.177385   9 H  s         
+    50      0.160714  11 H  s                16      0.155611   2 C  px        
+    42     -0.146071  10 C  px               49      0.142895  11 H  s         
+    35     -0.133898   7 H  s                13     -0.127789   2 C  py        
 
- Vector   16  Occ=2.000000D+00  E=-2.223432D-01
+ Vector   16  Occ=2.000000D+00  E=-2.223476D-01
               MO Center=  1.8D-01,  5.5D-01, -1.7D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.380872  10 C  pz               44      0.344938  10 C  pz        
-    18      0.303429   2 C  pz               14      0.272405   2 C  pz        
-    39      0.198219   9 H  s         
+    48      0.380864  10 C  pz               44      0.344937  10 C  pz        
+    18      0.303435   2 C  pz               14      0.272412   2 C  pz        
+    39      0.198215   9 H  s                33     -0.138633   6 C  pz        
+    29     -0.136347   6 C  pz               20      0.117314   3 H  s         
+    38      0.114330   9 H  s                32     -0.104502   6 C  py        
 
- Vector   17  Occ=0.000000D+00  E= 4.130035D-02
+ Vector   17  Occ=0.000000D+00  E= 4.130541D-02
               MO Center= -1.3D-02,  4.8D-01, -1.4D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.667405   2 C  pz               48     -0.621170  10 C  pz        
-    20      0.395528   3 H  s                14      0.383073   2 C  pz        
-    39      0.339041   9 H  s                44     -0.314817  10 C  pz        
-    35     -0.195376   7 H  s                24     -0.175914   5 H  s         
-    45      0.167361  10 C  s         
+    18      0.667417   2 C  pz               48     -0.621192  10 C  pz        
+    20      0.395515   3 H  s                14      0.383073   2 C  pz        
+    39      0.338960   9 H  s                44     -0.314825  10 C  pz        
+    35     -0.195418   7 H  s                24     -0.175961   5 H  s         
+    45      0.167351  10 C  s                 9      0.142990   1 C  pz        
 
- Vector   18  Occ=0.000000D+00  E= 8.120319D-02
+ Vector   18  Occ=0.000000D+00  E= 8.119987D-02
               MO Center=  7.9D-01, -8.9D-01, -5.2D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39     -1.136551   9 H  s                30      1.098247   6 C  s         
-    35     -0.570633   7 H  s                 6      0.511455   1 C  s         
-    33     -0.469568   6 C  pz               32     -0.430359   6 C  py        
-    20     -0.369495   3 H  s                24     -0.365038   5 H  s         
-    45      0.288590  10 C  s                 8     -0.242285   1 C  py        
+    39     -1.136607   9 H  s                30      1.098277   6 C  s         
+    35     -0.570616   7 H  s                 6      0.511458   1 C  s         
+    33     -0.469567   6 C  pz               32     -0.430354   6 C  py        
+    20     -0.369547   3 H  s                24     -0.365014   5 H  s         
+    45      0.288551  10 C  s                 8     -0.242297   1 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.374308D-01
+ Vector   19  Occ=0.000000D+00  E= 1.374322D-01
               MO Center=  9.7D-02,  1.9D-01,  3.6D-02, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.210151   1 C  s                37     -0.998365   8 H  s         
-    22     -0.974299   4 H  s                52     -0.678328  12 H  s         
-    45      0.589525  10 C  s                31      0.550891   6 C  px        
-    47      0.528875  10 C  py               50     -0.471300  11 H  s         
-    30      0.446353   6 C  s                24     -0.401737   5 H  s         
+     6      1.210226   1 C  s                37     -0.998350   8 H  s         
+    22     -0.974348   4 H  s                52     -0.678316  12 H  s         
+    45      0.589514  10 C  s                31      0.550889   6 C  px        
+    47      0.528861  10 C  py               50     -0.471284  11 H  s         
+    30      0.446291   6 C  s                24     -0.401775   5 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.701394D-01
+ Vector   20  Occ=0.000000D+00  E= 1.701403D-01
               MO Center=  3.7D-01,  1.9D-01,  1.2D-01, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.843467   7 H  s                50      0.839501  11 H  s         
-    37     -0.796094   8 H  s                52     -0.740650  12 H  s         
-    46      0.693017  10 C  px               33     -0.651779   6 C  pz        
-     7      0.596917   1 C  px               22      0.524920   4 H  s         
-    31      0.414358   6 C  px               39     -0.415033   9 H  s         
+    35      0.843521   7 H  s                50      0.839334  11 H  s         
+    37     -0.796153   8 H  s                52     -0.740546  12 H  s         
+    46      0.692897  10 C  px               33     -0.651887   6 C  pz        
+     7      0.596849   1 C  px               22      0.524811   4 H  s         
+    31      0.414318   6 C  px               39     -0.415174   9 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.720518D-01
+ Vector   21  Occ=0.000000D+00  E= 1.720489D-01
               MO Center= -7.3D-01, -6.6D-01,  3.9D-01, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.361121   5 H  s                 6     -0.841651   1 C  s         
-     8      0.775701   1 C  py               22     -0.723083   4 H  s         
-    50     -0.549892  11 H  s                39     -0.518988   9 H  s         
-    33     -0.487057   6 C  pz                7     -0.472652   1 C  px        
-    35      0.463577   7 H  s                52      0.433752  12 H  s         
+    24      1.361102   5 H  s                 6     -0.841723   1 C  s         
+     8      0.775631   1 C  py               22     -0.723133   4 H  s         
+    50     -0.550087  11 H  s                39     -0.518897   9 H  s         
+    33     -0.486831   6 C  pz                7     -0.472794   1 C  px        
+    35      0.463198   7 H  s                52      0.433880  12 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.839136D-01
+ Vector   22  Occ=0.000000D+00  E= 1.839125D-01
               MO Center=  2.8D-02, -8.4D-01,  1.2D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.570824   1 C  s                35      1.216824   7 H  s         
-    30     -1.075771   6 C  s                20     -1.031220   3 H  s         
-    33     -0.682222   6 C  pz               22     -0.624917   4 H  s         
-    37      0.547842   8 H  s                24     -0.424597   5 H  s         
-    45     -0.404574  10 C  s                52      0.359951  12 H  s         
+     6      1.570670   1 C  s                35      1.216855   7 H  s         
+    30     -1.075638   6 C  s                20     -1.031230   3 H  s         
+    33     -0.682315   6 C  pz               22     -0.624863   4 H  s         
+    37      0.547815   8 H  s                24     -0.424405   5 H  s         
+    45     -0.404629  10 C  s                52      0.360057  12 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.019877D-01
+ Vector   23  Occ=0.000000D+00  E= 2.019924D-01
               MO Center=  5.8D-01,  1.1D+00,  3.6D-02, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.802700  10 C  s                30     -1.268332   6 C  s         
-    52     -1.144410  12 H  s                50     -1.060243  11 H  s         
-    37      0.836311   8 H  s                 6     -0.565166   1 C  s         
-    35      0.560230   7 H  s                17     -0.508302   2 C  py        
-    47      0.434716  10 C  py               15      0.358786   2 C  s         
+    45      1.802636  10 C  s                30     -1.268415   6 C  s         
+    52     -1.144381  12 H  s                50     -1.060215  11 H  s         
+    37      0.836375   8 H  s                 6     -0.565142   1 C  s         
+    35      0.560278   7 H  s                17     -0.508327   2 C  py        
+    47      0.434732  10 C  py               15      0.358923   2 C  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.099100D-01
+ Vector   24  Occ=0.000000D+00  E= 2.099096D-01
               MO Center= -1.1D+00, -8.8D-01, -1.5D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.451985   3 H  s                 9      1.254718   1 C  pz        
-    24     -0.926369   5 H  s                22     -0.704812   4 H  s         
-    15      0.574122   2 C  s                45     -0.495049  10 C  s         
-    30     -0.467691   6 C  s                35      0.419088   7 H  s         
-    39     -0.379312   9 H  s                18     -0.360711   2 C  pz        
+    20      1.451942   3 H  s                 9      1.254687   1 C  pz        
+    24     -0.926360   5 H  s                22     -0.704823   4 H  s         
+    15      0.574100   2 C  s                45     -0.495347  10 C  s         
+    30     -0.467523   6 C  s                35      0.419134   7 H  s         
+    39     -0.379399   9 H  s                18     -0.360694   2 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.399739D-01
+ Vector   25  Occ=0.000000D+00  E= 2.399732D-01
               MO Center= -1.3D-01,  2.7D-01,  2.0D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.032291   4 H  s                50     -0.939315  11 H  s         
-    37     -0.891577   8 H  s                 8     -0.874045   1 C  py        
-    32      0.782401   6 C  py               35      0.769894   7 H  s         
-    52      0.730823  12 H  s                24     -0.699781   5 H  s         
-    46     -0.688848  10 C  px                6     -0.564592   1 C  s         
+    22      1.032340   4 H  s                50     -0.939344  11 H  s         
+    37     -0.891563   8 H  s                 8     -0.874070   1 C  py        
+    32      0.782386   6 C  py               35      0.769819   7 H  s         
+    52      0.730774  12 H  s                24     -0.699693   5 H  s         
+    46     -0.688818  10 C  px                6     -0.564721   1 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.635571D-01
+ Vector   26  Occ=0.000000D+00  E= 2.635560D-01
               MO Center= -2.6D-01, -3.2D-01,  9.9D-02, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.946271   2 C  s                 6     -1.135965   1 C  s         
-     7     -1.106165   1 C  px               31      1.037676   6 C  px        
-    30     -1.002356   6 C  s                45     -0.762853  10 C  s         
-    17     -0.677050   2 C  py                8     -0.541628   1 C  py        
-    50      0.498789  11 H  s                47      0.347479  10 C  py        
+    15      2.946196   2 C  s                 6     -1.135908   1 C  s         
+     7     -1.106139   1 C  px               31      1.037682   6 C  px        
+    30     -1.002376   6 C  s                45     -0.762867  10 C  s         
+    17     -0.677085   2 C  py                8     -0.541625   1 C  py        
+    50      0.498860  11 H  s                47      0.347415  10 C  py        
 
- Vector   27  Occ=0.000000D+00  E= 3.521511D-01
+ Vector   27  Occ=0.000000D+00  E= 3.521516D-01
               MO Center=  3.3D-01,  8.4D-02, -2.5D-02, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.505605   2 C  px               30     -1.644119   6 C  s         
-    46     -1.442697  10 C  px               31      1.172177   6 C  px        
-     6      1.123445   1 C  s                32     -1.094051   6 C  py        
-    52      1.094064  12 H  s                50     -1.050977  11 H  s         
-     7      0.932105   1 C  px               15      0.866137   2 C  s         
+    16      2.505552   2 C  px               30     -1.644033   6 C  s         
+    46     -1.442778  10 C  px               31      1.172130   6 C  px        
+     6      1.123430   1 C  s                32     -1.093982   6 C  py        
+    52      1.094147  12 H  s                50     -1.051059  11 H  s         
+     7      0.932085   1 C  px               15      0.866009   2 C  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.365566D-01
+ Vector   28  Occ=0.000000D+00  E= 4.365654D-01
               MO Center=  1.2D-01,  1.1D+00, -1.1D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.126910   2 C  py               45     -2.890754  10 C  s         
-    47      2.833236  10 C  py               15      2.208647   2 C  s         
-    31     -1.051511   6 C  px                7      0.791395   1 C  px        
-    37      0.725570   8 H  s                22      0.601565   4 H  s         
-    30      0.552307   6 C  s                52     -0.512606  12 H  s         
+    17      3.126973   2 C  py               45     -2.890931  10 C  s         
+    47      2.833369  10 C  py               15      2.208920   2 C  s         
+    31     -1.051442   6 C  px                7      0.791401   1 C  px        
+    37      0.725534   8 H  s                22      0.601548   4 H  s         
+    30      0.552231   6 C  s                52     -0.512610  12 H  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.458897D-01
+ Vector   29  Occ=0.000000D+00  E= 6.458904D-01
               MO Center= -8.4D-02, -6.6D-01,  7.2D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.661046   6 C  px                8      0.521822   1 C  py        
-     7     -0.498448   1 C  px               27     -0.495534   6 C  px        
-     3      0.435404   1 C  px               21     -0.376295   4 H  s         
-    15      0.361942   2 C  s                36     -0.320589   8 H  s         
-     4     -0.314491   1 C  py               43      0.291673  10 C  py        
+    31      0.661022   6 C  px                8      0.521854   1 C  py        
+     7     -0.498408   1 C  px               27     -0.495528   6 C  px        
+     3      0.435406   1 C  px               21     -0.376289   4 H  s         
+    15      0.361993   2 C  s                36     -0.320590   8 H  s         
+     4     -0.314498   1 C  py               43      0.291657  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.834005D-01
+              MO Center= -5.1D-01, -1.4D-01, -2.8D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.716899   1 C  px               46     -0.593397  10 C  px        
+     8      0.580606   1 C  py               32     -0.569275   6 C  py        
+    17      0.535021   2 C  py                3     -0.488664   1 C  px        
+     4     -0.431724   1 C  py               28      0.394138   6 C  py        
+     9     -0.389574   1 C  pz               42      0.352764  10 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.205836D-01
+              MO Center= -5.0D-01,  1.3D-01,  1.5D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.719166   1 C  pz                7      0.581346   1 C  px        
+    44     -0.560553  10 C  pz               48      0.491952  10 C  pz        
+    14     -0.452880   2 C  pz                5     -0.400827   1 C  pz        
+    17      0.400228   2 C  py               19      0.372586   3 H  s         
+     8      0.356627   1 C  py                3     -0.334754   1 C  px        
+
+ Vector   32  Occ=0.000000D+00  E= 7.260783D-01
+              MO Center=  6.2D-01, -1.7D-01, -5.4D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.916390   2 C  py               31     -0.892664   6 C  px        
+    32      0.577395   6 C  py                7      0.541519   1 C  px        
+    28     -0.538991   6 C  py               15     -0.526719   2 C  s         
+    45     -0.493951  10 C  s                27      0.483014   6 C  px        
+    43      0.456987  10 C  py                9     -0.372759   1 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.775271D-01
+              MO Center=  4.6D-01, -6.6D-02, -4.5D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.060901   6 C  pz               17     -0.793666   2 C  py        
+    29     -0.645776   6 C  pz               48      0.634469  10 C  pz        
+     9     -0.521292   1 C  pz               44     -0.487394  10 C  pz        
+    45      0.456162  10 C  s                18     -0.441651   2 C  pz        
+    31      0.416748   6 C  px               30     -0.344973   6 C  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.063551D-01
+              MO Center=  1.0D-01,  8.1D-03, -8.4D-03, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.401333   2 C  py               45     -0.938565  10 C  s         
+     8     -0.805512   1 C  py                9     -0.643817   1 C  pz        
+    30      0.532078   6 C  s                44     -0.517801  10 C  pz        
+     6      0.454532   1 C  s                46      0.455039  10 C  px        
+    32     -0.403207   6 C  py               43      0.402646  10 C  py        
+
+ Vector   35  Occ=0.000000D+00  E= 8.257974D-01
+              MO Center=  7.5D-01,  2.0D-02,  1.2D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.705222   6 C  pz               39      0.642714   9 H  s         
+    18      0.610937   2 C  pz               48     -0.608225  10 C  pz        
+    31      0.530575   6 C  px               14     -0.458059   2 C  pz        
+    44      0.453478  10 C  pz               29     -0.436448   6 C  pz        
+    34     -0.436950   7 H  s                16      0.406851   2 C  px        
+
+ Vector   36  Occ=0.000000D+00  E= 8.618875D-01
+              MO Center= -1.5D-01,  9.0D-01,  2.8D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.830266   2 C  px               17     -0.718975   2 C  py        
+    49      0.660857  11 H  s                31      0.625164   6 C  px        
+    47     -0.565218  10 C  py               13      0.488299   2 C  py        
+    51      0.471204  12 H  s                18     -0.433728   2 C  pz        
+    30     -0.402655   6 C  s                 7      0.392036   1 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.682890D-01
+              MO Center= -1.2D-01,  2.4D-01,  8.2D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.023467   2 C  px                7      0.732640   1 C  px        
+    47      0.538300  10 C  py                8      0.527429   1 C  py        
+    12     -0.528224   2 C  px               18     -0.496122   2 C  pz        
+    51     -0.472542  12 H  s                31      0.429445   6 C  px        
+    39     -0.421993   9 H  s                43     -0.385248  10 C  py        
+
+ Vector   38  Occ=0.000000D+00  E= 9.160452D-01
+              MO Center= -1.5D-01, -4.0D-01, -1.7D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.218493   1 C  pz               33      1.130852   6 C  pz        
+    18     -1.113779   2 C  pz               17      1.038043   2 C  py        
+     8     -0.812094   1 C  py               16     -0.741008   2 C  px        
+    45     -0.723977  10 C  s                39      0.701960   9 H  s         
+    24     -0.694207   5 H  s                30      0.612932   6 C  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.824380D-01
+              MO Center=  8.8D-01, -4.2D-02, -1.8D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.291150   2 C  px               32     -1.268755   6 C  py        
+    37      1.089088   8 H  s                46     -0.996978  10 C  px        
+     6      0.833632   1 C  s                52      0.828921  12 H  s         
+    35     -0.682687   7 H  s                31     -0.607738   6 C  px        
+    39     -0.601327   9 H  s                33      0.521777   6 C  pz        
+
+ Vector   40  Occ=0.000000D+00  E= 9.984640D-01
+              MO Center= -6.1D-01, -6.2D-01, -2.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.307601   1 C  py               17     -1.027811   2 C  py        
+    22     -0.846938   4 H  s                20      0.812005   3 H  s         
+    45      0.765080  10 C  s                 4     -0.696956   1 C  py        
+     7     -0.676077   1 C  px               30     -0.588053   6 C  s         
+    38     -0.537202   9 H  s                19     -0.532458   3 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.021174D+00
+              MO Center=  4.2D-01, -6.4D-01,  3.0D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.985937   7 H  s                34     -0.770106   7 H  s         
+    32      0.657090   6 C  py               18     -0.591745   2 C  pz        
+    39     -0.594653   9 H  s                16     -0.531505   2 C  px        
+     8     -0.458722   1 C  py               22      0.450978   4 H  s         
+    17     -0.420676   2 C  py               31      0.419040   6 C  px        
+
+ Vector   42  Occ=0.000000D+00  E= 1.062819D+00
+              MO Center= -7.0D-02,  3.7D-01,  8.9D-02, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.497654  10 C  px               52     -1.150476  12 H  s         
+    50      1.076611  11 H  s                24      0.894961   5 H  s         
+    42     -0.748374  10 C  px               35     -0.707935   7 H  s         
+    37      0.632906   8 H  s                32     -0.586499   6 C  py        
+     8      0.529207   1 C  py               20     -0.482884   3 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077365D+00
+              MO Center= -5.3D-01, -4.0D-01, -2.9D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.105718   3 H  s                46      0.751494  10 C  px        
+    19     -0.728273   3 H  s                24     -0.727451   5 H  s         
+    52     -0.698590  12 H  s                39     -0.681739   9 H  s         
+    50      0.674609  11 H  s                23      0.523342   5 H  s         
+     9      0.516520   1 C  pz                5     -0.489076   1 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.089077D+00
+              MO Center= -8.9D-01, -4.1D-01,  2.0D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      0.883762   4 H  s                46     -0.792488  10 C  px        
+    22     -0.707695   4 H  s                23     -0.571546   5 H  s         
+    32      0.566128   6 C  py               24      0.498205   5 H  s         
+    16     -0.475999   2 C  px               31      0.451867   6 C  px        
+     8     -0.404425   1 C  py               42      0.372994  10 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.131903D+00
+              MO Center= -6.4D-01, -7.2D-01,  3.1D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.081050   6 C  px               22      1.073564   4 H  s         
+    17     -0.925124   2 C  py                7      0.811199   1 C  px        
+     6     -0.659155   1 C  s                34      0.648331   7 H  s         
+    21     -0.637879   4 H  s                45      0.634721  10 C  s         
+     3     -0.596337   1 C  px               35     -0.592983   7 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.139989D+00
+              MO Center=  7.9D-01,  6.1D-01, -6.0D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.441133  10 C  py               17      1.263495   2 C  py        
+    50     -0.973047  11 H  s                37      0.950954   8 H  s         
+    31     -0.849392   6 C  px               52     -0.786307  12 H  s         
+    36     -0.706391   8 H  s                43     -0.638278  10 C  py        
+    32      0.597361   6 C  py               35      0.522985   7 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.200459D+00
+              MO Center=  4.4D-01, -2.3D-01, -9.8D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.119915   2 C  py               45     -1.826224  10 C  s         
+    47      1.172520  10 C  py               30      1.067857   6 C  s         
+     7      0.809910   1 C  px               15      0.800288   2 C  s         
+    13     -0.725857   2 C  py                6      0.718063   1 C  s         
+    32     -0.616158   6 C  py               16      0.573112   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.451751D+00
+              MO Center= -7.9D-02,  5.1D-01, -6.6D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      2.581351  10 C  s                41     -1.278296  10 C  s         
+    17     -1.191554   2 C  py               11     -0.884830   2 C  s         
+    16     -0.741270   2 C  px               15      0.734436   2 C  s         
+    52     -0.714772  12 H  s                 2     -0.637729   1 C  s         
+    30      0.574893   6 C  s                50     -0.563314  11 H  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.491949D+00
+              MO Center=  1.9D-02,  7.8D-01, -1.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      4.123466   2 C  px               46     -2.728921  10 C  px        
+    30     -2.208214   6 C  s                 6      1.585863   1 C  s         
+    50     -0.856734  11 H  s                12     -0.792077   2 C  px        
+     8      0.730258   1 C  py               51      0.691367  12 H  s         
+    45      0.679209  10 C  s                32     -0.669871   6 C  py        
+
+ Vector   50  Occ=0.000000D+00  E= 1.770931D+00
+              MO Center=  1.7D-01,  2.1D-02, -2.1D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.688020   1 C  s                45     -2.460304  10 C  s         
+    30      2.396102   6 C  s                17      1.405591   2 C  py        
+    26     -1.261283   6 C  s                 2     -1.152293   1 C  s         
+    41      1.022745  10 C  s                47      0.878186  10 C  py        
+    22     -0.498878   4 H  s                37     -0.495707   8 H  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.838966D+00
+              MO Center=  4.2D-01,  1.9D-01,  7.8D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.055000   2 C  s                45     -3.308694  10 C  s         
+    30     -3.070632   6 C  s                11     -1.652501   2 C  s         
+    16      1.192502   2 C  px               26      1.036574   6 C  s         
+    47      1.033932  10 C  py               17      0.997272   2 C  py        
+    32     -0.865479   6 C  py               41      0.816782  10 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.048806D+00
+              MO Center= -4.1D-01, -6.1D-01,  2.5D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.633922   1 C  s                30     -2.644337   6 C  s         
+    16      2.397723   2 C  px               15     -1.968379   2 C  s         
+     2     -1.639651   1 C  s                26      1.143865   6 C  s         
+     7      0.856931   1 C  px               11      0.777359   2 C  s         
+    45      0.748932  10 C  s                32     -0.584425   6 C  py        
 
 
  center of mass
  --------------
- x =   0.03611354 y =  -0.01667428 z =   0.02042393
+ x =   0.03611135 y =  -0.01667323 z =   0.02041079
 
  moments of inertia (a.u.)
  ------------------
-         191.198468598770          -7.934745247704          10.388135698304
-          -7.934745247704         212.898479660975          16.103270365105
-          10.388135698304          16.103270365105         373.989534398403
+         191.198403220739          -7.935036433883          10.388361495768
+          -7.935036433883         212.897330073776          16.101629845729
+          10.388361495768          16.101629845729         373.988900357817
 
      Multipole analysis of the density
      ---------------------------------
@@ -25206,19 +38953,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.033489     -0.454251     -0.454251      0.875012
-     1   0 1 0     -0.227302      0.673018      0.673018     -1.573338
-     1   0 0 1      0.050162     -0.226920     -0.226920      0.504001
+     1   1 0 0     -0.033482     -0.454219     -0.454219      0.874956
+     1   0 1 0     -0.227208      0.673052      0.673052     -1.573311
+     1   0 0 1      0.050244     -0.226711     -0.226711      0.503666
 
-     2   2 0 0    -18.956260    -74.068612    -74.068612    129.180964
-     2   1 1 0      0.364913     -2.731591     -2.731591      5.828096
-     2   1 0 1      0.153401      3.476799      3.476799     -6.800197
-     2   0 2 0    -20.070919    -66.498060    -66.498060    112.925201
-     2   0 1 1     -0.374894      4.693365      4.693365     -9.761624
-     2   0 0 2    -20.562093    -17.337431    -17.337431     14.112768
+     2   2 0 0    -18.956204    -74.068311    -74.068311    129.180417
+     2   1 1 0      0.364907     -2.731702     -2.731702      5.828312
+     2   1 0 1      0.153561      3.476890      3.476890     -6.800219
+     2   0 2 0    -20.070792    -66.497967    -66.497967    112.925142
+     2   0 1 1     -0.375085      4.692888      4.692888     -9.760861
+     2   0 0 2    -20.562107    -17.337384    -17.337384     14.112661
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -25239,28 +39047,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.402952  -1.292613   0.257434   -0.001295  -0.003417  -0.005392
-   2 C       0.060867   0.143769   0.082295    0.024809  -0.036347  -0.031384
-   3 H      -2.794909  -2.313523  -1.483859   -0.000471   0.003556   0.006473
-   4 H      -3.964167  -0.013929   0.607304    0.005272  -0.004524  -0.000494
-   5 H      -2.348751  -2.677294   1.775085   -0.000734   0.004299  -0.005088
-   6 C       2.359755  -1.369770   0.030809    0.002475   0.001301   0.062955
-   7 H       2.491622  -2.755825   1.575765    0.004209   0.012350   0.021679
-   8 H       4.099001  -0.259770  -0.038209    0.002249  -0.002700  -0.001668
-   9 H       1.692125  -1.599686  -2.207750   -0.046243   0.043367  -0.042211
-  10 C       0.174292   2.627944  -0.263522    0.000401  -0.010363  -0.015376
-  11 H      -1.436744   3.816014   0.045662    0.010309  -0.005879   0.010381
-  12 H       1.985062   3.574696  -0.412095   -0.000981  -0.001644   0.000126
+   1 C      -2.402950  -1.292617   0.257416   -0.001296  -0.003420  -0.005398
+   2 C       0.060855   0.143793   0.082249    0.024802  -0.036322  -0.031392
+   3 H      -2.794910  -2.313535  -1.483862   -0.000469   0.003559   0.006477
+   4 H      -3.964157  -0.013932   0.607302    0.005273  -0.004523  -0.000493
+   5 H      -2.348740  -2.677290   1.775092   -0.000735   0.004297  -0.005085
+   6 C       2.359745  -1.369783   0.030774    0.002471   0.001299   0.062928
+   7 H       2.491620  -2.755796   1.575814    0.004212   0.012344   0.021690
+   8 H       4.098997  -0.259775  -0.038211    0.002252  -0.002698  -0.001665
+   9 H       1.692114  -1.599678  -2.207733   -0.046241   0.043371  -0.042199
+  10 C       0.174301   2.627943  -0.263490    0.000402  -0.010378  -0.015369
+  11 H      -1.436734   3.815997   0.045655    0.010312  -0.005883   0.010381
+  12 H       1.985061   3.574686  -0.412089   -0.000984  -0.001645   0.000125
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     3
- neb: final energy  -156.31937303588433     
+ neb: final energy  -156.31937355068101     
  neb: running bead                     4
 
                                  NWChem DFT Module
@@ -25270,6 +39078,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -25286,9 +39104,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -25317,7 +39135,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -25329,320 +39147,573 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    164.4
-   Time prior to 1st pass:    164.4
+   Time after variat. SCF:     29.4
+   Time prior to 1st pass:     29.4
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215829
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.955D+05 #integrals = 8.877D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1151002
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2525201242 -2.78D+02  7.68D-04  8.74D-04   165.0
- d= 0,ls=0.0,diis     2   -156.2527111495 -1.91D-04  2.06D-04  3.39D-05   165.4
- d= 0,ls=0.0,diis     3   -156.2527059362  5.21D-06  1.50D-04  8.01D-05   165.6
- d= 0,ls=0.0,diis     4   -156.2527163900 -1.05D-05  3.15D-05  1.41D-06   165.9
- d= 0,ls=0.0,diis     5   -156.2527166043 -2.14D-07  7.56D-06  1.94D-07   166.2
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2527166284 -2.42D-08  2.20D-06  8.74D-09   166.5
- d= 0,ls=0.0,diis     7   -156.2527166297 -1.22D-09  1.62D-06  1.43D-09   166.8
+ d= 0,ls=0.0,diis     1   -156.2525201701 -2.78D+02  7.68D-04  8.75D-04    29.5
+ d= 0,ls=0.0,diis     2   -156.2527112253 -1.91D-04  2.10D-04  3.54D-05    29.5
+ d= 0,ls=0.0,diis     3   -156.2527056548  5.57D-06  1.53D-04  8.41D-05    29.5
+ d= 0,ls=0.0,diis     4   -156.2527166532 -1.10D-05  3.15D-05  1.40D-06    29.6
+ d= 0,ls=0.0,diis     5   -156.2527168652 -2.12D-07  7.68D-06  2.00D-07    29.6
 
 
-         Total DFT energy =     -156.252716629662
-      One electron energy =     -448.399219766776
-           Coulomb energy =      195.437901550666
-    Exchange-Corr. energy =      -24.571020197592
- Nuclear repulsion energy =      121.279621784040
+         Total DFT energy =     -156.252716865178
+      One electron energy =     -448.399010816413
+           Coulomb energy =      195.437434197080
+    Exchange-Corr. energy =      -24.570979621543
+ Nuclear repulsion energy =      121.279839375698
 
- Numeric. integr. density =       32.000023383599
+ Numeric. integr. density =       32.000023399465
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.007782D+01
+ Vector    1  Occ=2.000000D+00  E=-1.013765D+01
+              MO Center=  1.2D+00, -6.9D-01,  1.1D-01, r^2= 1.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.964311   6 C  s                10     -0.205216   2 C  s         
+    26      0.107532   6 C  s                30     -0.085698   6 C  s         
+    15      0.034155   2 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.013639D+01
+              MO Center=  1.0D-01,  1.1D-02,  5.1D-02, r^2= 1.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.964571   2 C  s                25      0.205413   6 C  s         
+    11      0.110352   2 C  s                15     -0.097756   2 C  s         
+    45      0.032050  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011449D+01
+              MO Center= -1.3D+00, -7.1D-01,  1.4D-01, r^2= 3.0D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.986120   1 C  s                 2      0.112725   1 C  s         
+     6     -0.095836   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.007781D+01
               MO Center=  1.1D-01,  1.4D+00, -2.2D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985495  10 C  s         
+    40      0.985495  10 C  s                41      0.107173  10 C  s         
+    45     -0.082448  10 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.308343D-01
+ Vector    5  Occ=2.000000D+00  E=-8.308427D-01
               MO Center=  1.8D-01, -9.4D-02, -1.9D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.394323   2 C  s                30      0.234983   6 C  s         
-     6      0.188618   1 C  s                10     -0.170188   2 C  s         
-    11      0.167609   2 C  s         
+    15      0.394328   2 C  s                30      0.234984   6 C  s         
+     6      0.188624   1 C  s                10     -0.170188   2 C  s         
+    11      0.167609   2 C  s                45      0.142533  10 C  s         
+    26      0.113290   6 C  s                25     -0.112422   6 C  s         
+    41      0.095724  10 C  s                 2      0.089131   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.009542D-01
+ Vector    6  Occ=2.000000D+00  E=-7.009617D-01
               MO Center= -5.9D-01, -5.8D-01,  1.1D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.552622   1 C  s                30     -0.307116   6 C  s         
-     1     -0.182025   1 C  s                 2      0.172467   1 C  s         
-    12     -0.160184   2 C  px        
+     6      0.552626   1 C  s                30     -0.307116   6 C  s         
+     1     -0.182025   1 C  s                 2      0.172468   1 C  s         
+    12     -0.160188   2 C  px               21      0.109348   4 H  s         
+    19      0.106426   3 H  s                25      0.105628   6 C  s         
+    23      0.104266   5 H  s                26     -0.102317   6 C  s         
 
  Vector    7  Occ=2.000000D+00  E=-6.688423D-01
               MO Center=  3.3D-01,  4.5D-01,  2.7D-03, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.416562  10 C  s                30     -0.361984   6 C  s         
-    13      0.209189   2 C  py               41      0.174792  10 C  s         
-    40     -0.169095  10 C  s         
+    45      0.416549  10 C  s                30     -0.361984   6 C  s         
+    13      0.209196   2 C  py               41      0.174794  10 C  s         
+    40     -0.169096  10 C  s                25      0.121123   6 C  s         
+    26     -0.120046   6 C  s                 6     -0.116611   1 C  s         
+    49      0.105388  11 H  s                15      0.094890   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.282049D-01
+ Vector    8  Occ=2.000000D+00  E=-5.282076D-01
               MO Center=  4.6D-01, -2.4D-02,  9.8D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.458877   2 C  s                30     -0.288811   6 C  s         
-    45     -0.262046  10 C  s                27     -0.190438   6 C  px        
-     6     -0.173312   1 C  s         
+    15      0.458866   2 C  s                30     -0.288823   6 C  s         
+    45     -0.262034  10 C  s                27     -0.190446   6 C  px        
+     6     -0.173317   1 C  s                43     -0.145188  10 C  py        
+     3      0.136752   1 C  px               36     -0.125733   8 H  s         
+    34     -0.121697   7 H  s                10     -0.112374   2 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.723070D-01
+ Vector    9  Occ=2.000000D+00  E=-4.723122D-01
               MO Center=  1.7D-01, -3.4D-01,  3.1D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29     -0.179437   6 C  pz               12      0.166815   2 C  px        
-    28      0.162007   6 C  py               34     -0.155622   7 H  s         
-    42      0.151329  10 C  px        
+    29     -0.179449   6 C  pz               12      0.166812   2 C  px        
+    28      0.161981   6 C  py               34     -0.155614   7 H  s         
+    42      0.151310  10 C  px                3     -0.143149   1 C  px        
+    33     -0.138039   6 C  pz               16      0.137329   2 C  px        
+     6      0.128736   1 C  s                 4     -0.125385   1 C  py        
 
- Vector   10  Occ=2.000000D+00  E=-4.501386D-01
+ Vector   10  Occ=2.000000D+00  E=-4.501397D-01
               MO Center=  8.3D-02,  2.5D-01,  3.9D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.224750  10 C  py               13      0.208789   2 C  py        
-    27      0.202347   6 C  px               45     -0.198381  10 C  s         
-     4      0.179248   1 C  py               17      0.160932   2 C  py        
+    43     -0.224748  10 C  py               13      0.208777   2 C  py        
+    27      0.202334   6 C  px               45     -0.198414  10 C  s         
+     4      0.179252   1 C  py               17      0.160931   2 C  py        
+    36      0.137110   8 H  s                51     -0.131388  12 H  s         
+    31      0.129307   6 C  px                8      0.127991   1 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.292136D-01
+ Vector   11  Occ=2.000000D+00  E=-4.292200D-01
               MO Center= -5.5D-01, -3.0D-01,  3.5D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.278808   1 C  pz                9      0.210872   1 C  pz        
-    23      0.162406   5 H  s         
+     5      0.278805   1 C  pz                9      0.210871   1 C  pz        
+    23      0.162409   5 H  s                42      0.144748  10 C  px        
+    24      0.137391   5 H  s                19     -0.136591   3 H  s         
+    12      0.128761   2 C  px               14      0.128407   2 C  pz        
+    20     -0.124669   3 H  s                39     -0.113663   9 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.876197D-01
+ Vector   12  Occ=2.000000D+00  E=-3.876250D-01
               MO Center= -2.8D-01, -1.1D-01, -7.8D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.198605  10 C  py                5      0.186544   1 C  pz        
-    29     -0.180980   6 C  pz               13     -0.173813   2 C  py        
-    19     -0.164412   3 H  s                33     -0.164075   6 C  pz        
-     4      0.156978   1 C  py               20     -0.152066   3 H  s         
-     9      0.151025   1 C  pz        
+    43      0.198606  10 C  py                5      0.186555   1 C  pz        
+    29     -0.180979   6 C  pz               13     -0.173805   2 C  py        
+    19     -0.164424   3 H  s                33     -0.164080   6 C  pz        
+     4      0.157005   1 C  py               20     -0.152072   3 H  s         
+     9      0.151033   1 C  pz               50      0.142359  11 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.732236D-01
+ Vector   13  Occ=2.000000D+00  E=-3.732252D-01
               MO Center= -3.7D-01, -2.9D-01,  2.1D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4     -0.214373   1 C  py                3      0.201189   1 C  px        
-    21     -0.199183   4 H  s                27      0.199339   6 C  px        
-    22     -0.186976   4 H  s                 8     -0.174662   1 C  py        
-     7      0.162561   1 C  px               42     -0.154289  10 C  px        
-    23      0.151495   5 H  s         
+     4     -0.214344   1 C  py                3      0.201196   1 C  px        
+    21     -0.199166   4 H  s                27      0.199348   6 C  px        
+    22     -0.186955   4 H  s                 8     -0.174643   1 C  py        
+     7      0.162565   1 C  px               42     -0.154300  10 C  px        
+    23      0.151492   5 H  s                36      0.148144   8 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.493209D-01
+ Vector   14  Occ=2.000000D+00  E=-3.493257D-01
               MO Center=  9.2D-02,  2.5D-01,  5.0D-04, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.218246   1 C  px               42      0.205861  10 C  px        
-    12     -0.198509   2 C  px               52      0.196318  12 H  s         
-    51      0.173643  12 H  s                 7      0.167552   1 C  px        
-    46      0.166343  10 C  px                4      0.159859   1 C  py        
-    13     -0.153910   2 C  py               37      0.151113   8 H  s         
+     3      0.218230   1 C  px               42      0.205863  10 C  px        
+    12     -0.198473   2 C  px               52      0.196311  12 H  s         
+    51      0.173642  12 H  s                 7      0.167536   1 C  px        
+    46      0.166342  10 C  px                4      0.159857   1 C  py        
+    13     -0.153929   2 C  py               37      0.151117   8 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.331559D-01
+ Vector   15  Occ=2.000000D+00  E=-3.331567D-01
               MO Center=  3.2D-01, -1.8D-01, -8.6D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.257317   6 C  py               39     -0.206852   9 H  s         
-    32      0.199101   6 C  py               14      0.182827   2 C  pz        
-    18      0.159450   2 C  pz               12      0.157577   2 C  px        
+    28      0.257324   6 C  py               39     -0.206838   9 H  s         
+    32      0.199116   6 C  py               14      0.182818   2 C  pz        
+    18      0.159442   2 C  pz               12      0.157601   2 C  px        
+     5     -0.146030   1 C  pz               35     -0.144960   7 H  s         
+    50      0.122484  11 H  s                 9     -0.121252   1 C  pz        
 
- Vector   16  Occ=2.000000D+00  E=-1.924343D-01
+ Vector   16  Occ=2.000000D+00  E=-1.924353D-01
               MO Center=  3.6D-01,  4.5D-01, -2.5D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.403788  10 C  pz               44      0.344539  10 C  pz        
-    18      0.269411   2 C  pz               39      0.248219   9 H  s         
-    33     -0.241746   6 C  pz               14      0.209780   2 C  pz        
-    29     -0.182062   6 C  pz               32     -0.155654   6 C  py        
+    48      0.403778  10 C  pz               44      0.344534  10 C  pz        
+    18      0.269432   2 C  pz               39      0.248204   9 H  s         
+    33     -0.241745   6 C  pz               14      0.209794   2 C  pz        
+    29     -0.182059   6 C  pz               32     -0.155660   6 C  py        
+    28     -0.145594   6 C  py               15     -0.117050   2 C  s         
 
- Vector   17  Occ=0.000000D+00  E= 9.628970D-03
+ Vector   17  Occ=0.000000D+00  E= 9.624799D-03
               MO Center=  8.8D-01, -7.1D-01, -7.3D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.032768   9 H  s                30     -0.654719   6 C  s         
-    33      0.497389   6 C  pz               32      0.289844   6 C  py        
-    35      0.273353   7 H  s                29      0.262883   6 C  pz        
-    38      0.229036   9 H  s                20      0.212110   3 H  s         
-     6     -0.204718   1 C  s                15     -0.159882   2 C  s         
+    39      1.032742   9 H  s                30     -0.654832   6 C  s         
+    33      0.497387   6 C  pz               32      0.289875   6 C  py        
+    35      0.273433   7 H  s                29      0.262879   6 C  pz        
+    38      0.229035   9 H  s                20      0.212055   3 H  s         
+     6     -0.204703   1 C  s                15     -0.159855   2 C  s         
 
- Vector   18  Occ=0.000000D+00  E= 3.975097D-02
-              MO Center=  3.4D-02,  3.9D-01, -1.6D-01, r^2= 2.8D+00
+ Vector   18  Occ=0.000000D+00  E= 3.975044D-02
+              MO Center=  3.3D-02,  3.9D-01, -1.6D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.697316   2 C  pz               48     -0.582552  10 C  pz        
-    20      0.396683   3 H  s                14      0.381280   2 C  pz        
-    30      0.293720   6 C  s                44     -0.292263  10 C  pz        
-    39      0.263156   9 H  s                45      0.257274  10 C  s         
-    35     -0.241770   7 H  s                24     -0.161967   5 H  s         
+    18      0.697335   2 C  pz               48     -0.582569  10 C  pz        
+    20      0.396728   3 H  s                14      0.381288   2 C  pz        
+    30      0.293610   6 C  s                44     -0.292267  10 C  pz        
+    39      0.263383   9 H  s                45      0.257201  10 C  s         
+    35     -0.241724   7 H  s                24     -0.161959   5 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.334674D-01
-              MO Center= -1.0D-03, -5.7D-02,  1.8D-01, r^2= 6.2D+00
+ Vector   19  Occ=0.000000D+00  E= 1.334670D-01
+              MO Center= -9.8D-04, -5.7D-02,  1.8D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.404670   1 C  s                37     -0.937020   8 H  s         
-    22     -0.875873   4 H  s                30      0.735838   6 C  s         
-    24     -0.686724   5 H  s                52     -0.657208  12 H  s         
-    45      0.560087  10 C  s                31      0.545835   6 C  px        
-    20     -0.494123   3 H  s                47      0.490785  10 C  py        
+     6      1.404725   1 C  s                37     -0.937102   8 H  s         
+    22     -0.875869   4 H  s                30      0.735858   6 C  s         
+    24     -0.686785   5 H  s                52     -0.657130  12 H  s         
+    45      0.559959  10 C  s                31      0.545871   6 C  px        
+    20     -0.494129   3 H  s                47      0.490725  10 C  py        
 
- Vector   20  Occ=0.000000D+00  E= 1.633541D-01
+ Vector   20  Occ=0.000000D+00  E= 1.633467D-01
               MO Center=  5.0D-01, -8.4D-01,  4.7D-01, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.203684   7 H  s                24      0.897047   5 H  s         
-    37     -0.826690   8 H  s                 8      0.716295   1 C  py        
-    33     -0.702993   6 C  pz               32      0.695580   6 C  py        
-    22     -0.350499   4 H  s                52     -0.345132  12 H  s         
-    39     -0.330601   9 H  s                20      0.278156   3 H  s         
+    35      1.203624   7 H  s                24      0.897301   5 H  s         
+    37     -0.826614   8 H  s                 8      0.716391   1 C  py        
+    33     -0.703018   6 C  pz               32      0.695583   6 C  py        
+    22     -0.350740   4 H  s                52     -0.344833  12 H  s         
+    39     -0.330660   9 H  s                20      0.278075   3 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.722164D-01
+ Vector   21  Occ=0.000000D+00  E= 1.722174D-01
               MO Center= -7.7D-01,  3.0D-01,  2.4D-01, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.055911   4 H  s                50      0.903866  11 H  s         
-    24     -0.851988   5 H  s                 7      0.813486   1 C  px        
-    52     -0.743527  12 H  s                46      0.708283  10 C  px        
-     8     -0.502911   1 C  py               31      0.328766   6 C  px        
-    37     -0.285569   8 H  s                16      0.275889   2 C  px        
+    22      1.055846   4 H  s                50      0.903887  11 H  s         
+    24     -0.851803   5 H  s                 7      0.813600   1 C  px        
+    52     -0.743499  12 H  s                46      0.708248  10 C  px        
+     8     -0.502732   1 C  py               31      0.328807   6 C  px        
+    37     -0.285781   8 H  s                16      0.275996   2 C  px        
 
- Vector   22  Occ=0.000000D+00  E= 1.824057D-01
+ Vector   22  Occ=0.000000D+00  E= 1.824000D-01
               MO Center= -2.3D-02, -8.8D-01,  1.7D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.734037   1 C  s                30     -1.245219   6 C  s         
-    35      1.057147   7 H  s                20     -1.019440   3 H  s         
-    37      0.730188   8 H  s                24     -0.723106   5 H  s         
-    22     -0.558016   4 H  s                33     -0.506601   6 C  pz        
-    31     -0.341119   6 C  px               45     -0.290258  10 C  s         
+     6      1.733908   1 C  s                30     -1.245326   6 C  s         
+    35      1.057223   7 H  s                20     -1.019361   3 H  s         
+    37      0.730313   8 H  s                24     -0.723044   5 H  s         
+    22     -0.558059   4 H  s                33     -0.506672   6 C  pz        
+    31     -0.341177   6 C  px               45     -0.290040  10 C  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.047182D-01
+ Vector   23  Occ=0.000000D+00  E= 2.047215D-01
               MO Center=  3.8D-01,  5.9D-01, -7.9D-02, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.522586  10 C  s                30     -1.356166   6 C  s         
-    52     -1.015646  12 H  s                50     -0.958544  11 H  s         
-    37      0.796905   8 H  s                20      0.769173   3 H  s         
-    15      0.663533   2 C  s                 6     -0.589468   1 C  s         
-    35      0.578895   7 H  s                17     -0.529985   2 C  py        
+    45      1.521592  10 C  s                30     -1.356044   6 C  s         
+    52     -1.015171  12 H  s                50     -0.958021  11 H  s         
+    37      0.796656   8 H  s                20      0.770487   3 H  s         
+    15      0.664201   2 C  s                 6     -0.589507   1 C  s         
+    35      0.578832   7 H  s                17     -0.529940   2 C  py        
 
- Vector   24  Occ=0.000000D+00  E= 2.108543D-01
+ Vector   24  Occ=0.000000D+00  E= 2.108560D-01
               MO Center= -9.8D-01, -2.8D-01, -1.3D-01, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.309143   3 H  s                45     -1.182188  10 C  s         
-     9      1.172252   1 C  pz               24     -0.842775   5 H  s         
-    22     -0.809519   4 H  s                52      0.657210  12 H  s         
-    50      0.592132  11 H  s                15      0.500326   2 C  s         
-    18     -0.398531   2 C  pz                5      0.307039   1 C  pz        
+    20      1.308473   3 H  s                45     -1.183631  10 C  s         
+     9      1.171782   1 C  pz               24     -0.842604   5 H  s         
+    22     -0.809383   4 H  s                52      0.658258  12 H  s         
+    50      0.592952  11 H  s                15      0.499651   2 C  s         
+    18     -0.398408   2 C  pz                5      0.306924   1 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.452922D-01
+ Vector   25  Occ=0.000000D+00  E= 2.452924D-01
               MO Center= -1.1D-02,  3.0D-01,  2.1D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.975991  11 H  s                22     -0.923980   4 H  s         
-    37      0.899753   8 H  s                 8      0.871942   1 C  py        
-    35     -0.837126   7 H  s                52     -0.814717  12 H  s         
-    32     -0.766149   6 C  py               46      0.746428  10 C  px        
-    24      0.692161   5 H  s                 6      0.595791   1 C  s         
+    50      0.976020  11 H  s                22     -0.924020   4 H  s         
+    37      0.899691   8 H  s                 8      0.872045   1 C  py        
+    35     -0.836992   7 H  s                52     -0.814701  12 H  s         
+    32     -0.766069   6 C  py               46      0.746387  10 C  px        
+    24      0.691972   5 H  s                 6      0.596179   1 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.632431D-01
+ Vector   26  Occ=0.000000D+00  E= 2.632412D-01
               MO Center= -3.6D-01, -2.2D-01,  1.6D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.906209   2 C  s                 6     -1.170020   1 C  s         
-     7     -1.139262   1 C  px               31      0.958088   6 C  px        
-    30     -0.902480   6 C  s                45     -0.791158  10 C  s         
-    50      0.705366  11 H  s                17     -0.638211   2 C  py        
-     8     -0.495216   1 C  py               46      0.493858  10 C  px        
+    15      2.906106   2 C  s                 6     -1.169842   1 C  s         
+     7     -1.139221   1 C  px               31      0.958089   6 C  px        
+    30     -0.902568   6 C  s                45     -0.791270  10 C  s         
+    50      0.705661  11 H  s                17     -0.638214   2 C  py        
+     8     -0.495078   1 C  py               46      0.493985  10 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.607667D-01
+ Vector   27  Occ=0.000000D+00  E= 3.607652D-01
               MO Center=  4.5D-01,  2.0D-02,  1.7D-02, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.580363   2 C  px               30     -1.771805   6 C  s         
-    15      1.372169   2 C  s                46     -1.360954  10 C  px        
-    31      1.257489   6 C  px               32     -1.246993   6 C  py        
-     6      1.055977   1 C  s                52      1.015375  12 H  s         
-    50     -0.970961  11 H  s                 7      0.897864   1 C  px        
+    16      2.580335   2 C  px               30     -1.771772   6 C  s         
+    15      1.372021   2 C  s                46     -1.361041  10 C  px        
+    31      1.257474   6 C  px               32     -1.246930   6 C  py        
+     6      1.055986   1 C  s                52      1.015485  12 H  s         
+    50     -0.971063  11 H  s                 7      0.897862   1 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 4.316227D-01
+ Vector   28  Occ=0.000000D+00  E= 4.316264D-01
               MO Center=  1.7D-01,  9.6D-01, -1.6D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.068869   2 C  py               45     -2.750618  10 C  s         
-    47      2.672956  10 C  py               15      1.902906   2 C  s         
-    31     -1.214940   6 C  px               37      0.779361   8 H  s         
-     7      0.734576   1 C  px               30      0.727072   6 C  s         
-    18     -0.601939   2 C  pz               22      0.569808   4 H  s         
+    17      3.068872   2 C  py               45     -2.750611  10 C  s         
+    47      2.672987  10 C  py               15      1.902976   2 C  s         
+    31     -1.214868   6 C  px               37      0.779327   8 H  s         
+     7      0.734601   1 C  px               30      0.727005   6 C  s         
+    18     -0.601863   2 C  pz               22      0.569811   4 H  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.449049D-01
+ Vector   29  Occ=0.000000D+00  E= 6.449026D-01
               MO Center= -1.5D-01, -5.9D-01,  1.1D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.593511   6 C  px                8      0.512356   1 C  py        
-    27     -0.499163   6 C  px                7     -0.479399   1 C  px        
-     3      0.412935   1 C  px               21     -0.387026   4 H  s         
-     4     -0.329684   1 C  py               43      0.316317  10 C  py        
-    23      0.294585   5 H  s                36     -0.288623   8 H  s         
+    31      0.593525   6 C  px                8      0.512386   1 C  py        
+    27     -0.499178   6 C  px                7     -0.479402   1 C  px        
+     3      0.412954   1 C  px               21     -0.387018   4 H  s         
+     4     -0.329686   1 C  py               43      0.316288  10 C  py        
+    23      0.294580   5 H  s                36     -0.288623   8 H  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.770787D-01
+              MO Center= -4.6D-01, -2.2D-01, -6.9D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.690090   1 C  px               32     -0.602145   6 C  py        
+    46     -0.540461  10 C  px                9     -0.513482   1 C  pz        
+     3     -0.490567   1 C  px               17      0.475124   2 C  py        
+     8      0.472672   1 C  py               28      0.410081   6 C  py        
+     4     -0.375437   1 C  py               42      0.351980  10 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.188280D-01
+              MO Center= -3.6D-01, -2.1D-01,  2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.747635   1 C  px                9      0.582054   1 C  pz        
+    17      0.525541   2 C  py                8      0.484275   1 C  py        
+    15     -0.473406   2 C  s                 3     -0.433226   1 C  px        
+    14     -0.384735   2 C  pz               44     -0.385690  10 C  pz        
+    31     -0.361795   6 C  px               28     -0.358824   6 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.393749D-01
+              MO Center=  3.5D-01, -3.0D-01,  3.8D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.712376   6 C  px                9      0.667334   1 C  pz        
+    32     -0.502490   6 C  py               17     -0.488691   2 C  py        
+    28      0.479986   6 C  py               27     -0.426981   6 C  px        
+     5     -0.376519   1 C  pz               15      0.369895   2 C  s         
+    14     -0.351226   2 C  pz               43     -0.331314  10 C  py        
+
+ Vector   33  Occ=0.000000D+00  E= 7.773160D-01
+              MO Center=  6.4D-01, -2.2D-01, -3.8D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.072341   9 H  s                18      0.693886   2 C  pz        
+    38     -0.660635   9 H  s                17      0.580382   2 C  py        
+     8     -0.575397   1 C  py               33      0.534848   6 C  pz        
+    46      0.499195  10 C  px               14     -0.461587   2 C  pz        
+     9     -0.441368   1 C  pz               48     -0.383609  10 C  pz        
+
+ Vector   34  Occ=0.000000D+00  E= 7.934836D-01
+              MO Center=  5.5D-01,  2.6D-01, -2.8D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.990876   6 C  pz               48      0.797454  10 C  pz        
+    17     -0.706823   2 C  py               44     -0.625822  10 C  pz        
+    29     -0.622216   6 C  pz               31      0.457013   6 C  px        
+    18     -0.453772   2 C  pz               45      0.405932  10 C  s         
+    15      0.337457   2 C  s                43     -0.305079  10 C  py        
+
+ Vector   35  Occ=0.000000D+00  E= 8.006531D-01
+              MO Center=  2.7D-01,  2.5D-01, -1.7D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.147361   2 C  py               45     -0.755629  10 C  s         
+    44     -0.657483  10 C  pz                8     -0.570095   1 C  py        
+    33     -0.569204   6 C  pz               48      0.485718  10 C  pz        
+     9     -0.480220   1 C  pz               29      0.422679   6 C  pz        
+    31     -0.391381   6 C  px               43      0.374431  10 C  py        
+
+ Vector   36  Occ=0.000000D+00  E= 8.581770D-01
+              MO Center= -4.8D-02,  1.6D-01,  1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.289061   2 C  px               31      0.819735   6 C  px        
+    12     -0.663969   2 C  px                7      0.617355   1 C  px        
+    17     -0.540899   2 C  py               49      0.483643  11 H  s         
+     8      0.448595   1 C  py               30     -0.437644   6 C  s         
+    47     -0.368105  10 C  py               39     -0.359116   9 H  s         
+
+ Vector   37  Occ=0.000000D+00  E= 8.698601D-01
+              MO Center=  6.7D-02,  7.9D-01, -3.1D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.802692   2 C  px               47      0.788802  10 C  py        
+    51     -0.600323  12 H  s                 7      0.537500   1 C  px        
+    13     -0.520878   2 C  py               43     -0.490167  10 C  py        
+     8      0.462164   1 C  py               17      0.452623   2 C  py        
+    49     -0.408595  11 H  s                12     -0.401259   2 C  px        
+
+ Vector   38  Occ=0.000000D+00  E= 9.077983D-01
+              MO Center= -1.8D-01, -4.3D-01, -2.6D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.158531   2 C  py                9      1.135610   1 C  pz        
+    18     -1.086927   2 C  pz               16     -0.866740   2 C  px        
+    45     -0.840267  10 C  s                 8     -0.820432   1 C  py        
+    33      0.733658   6 C  pz               30      0.724590   6 C  s         
+    24     -0.686241   5 H  s                35     -0.638962   7 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.737280D-01
+              MO Center=  5.3D-01, -1.0D-01, -1.7D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.032603   2 C  py               32     -0.879450   6 C  py        
+    37      0.879547   8 H  s                45     -0.843720  10 C  s         
+    46     -0.741992  10 C  px                6      0.725021   1 C  s         
+    16      0.696296   2 C  px               18     -0.667292   2 C  pz        
+    39     -0.629750   9 H  s                33      0.609578   6 C  pz        
+
+ Vector   40  Occ=0.000000D+00  E= 9.973106D-01
+              MO Center= -2.8D-01, -4.7D-01, -9.7D-03, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.371864   1 C  py               16      1.037280   2 C  px        
+    32     -0.940027   6 C  py               22     -0.910613   4 H  s         
+    30     -0.810036   6 C  s                20      0.738618   3 H  s         
+    37      0.666683   8 H  s                35     -0.626135   7 H  s         
+     4     -0.610917   1 C  py                7     -0.606818   1 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.032225D+00
+              MO Center=  1.7D-01, -4.2D-01,  1.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.978402   7 H  s                46      0.837511  10 C  px        
+    16     -0.741957   2 C  px               32      0.737281   6 C  py        
+    20      0.657831   3 H  s                34     -0.619153   7 H  s         
+    17     -0.615976   2 C  py               18     -0.611253   2 C  pz        
+    50      0.588360  11 H  s                 6     -0.579841   1 C  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.063718D+00
+              MO Center= -5.0D-01, -1.7D-01,  7.6D-02, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.292703  10 C  px               24      1.077413   5 H  s         
+    50      0.919620  11 H  s                52     -0.909162  12 H  s         
+    20     -0.773635   3 H  s                35     -0.622248   7 H  s         
+    42     -0.622672  10 C  px                9     -0.602153   1 C  pz        
+    23     -0.563857   5 H  s                19      0.554013   3 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.083087D+00
+              MO Center= -1.6D-01,  2.3D-01, -1.4D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.069039  10 C  px               52     -1.072260  12 H  s         
+    50      0.815480  11 H  s                20      0.807529   3 H  s         
+    42     -0.607902  10 C  px               37      0.593270   8 H  s         
+    23      0.562480   5 H  s                24     -0.551226   5 H  s         
+    19     -0.517862   3 H  s                51      0.492401  12 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.092955D+00
+              MO Center= -1.0D+00, -3.5D-01,  1.5D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      0.927898   4 H  s                22     -0.804838   4 H  s         
+    46     -0.738560  10 C  px               23     -0.532663   5 H  s         
+    32      0.521428   6 C  py               24      0.407152   5 H  s         
+    30      0.372854   6 C  s                20      0.366418   3 H  s         
+    16     -0.360336   2 C  px               31      0.358215   6 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.136691D+00
+              MO Center=  4.6D-01, -5.7D-01,  2.6D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.380547   6 C  px               17     -1.174934   2 C  py        
+    16      1.022201   2 C  px               37     -0.970085   8 H  s         
+    35     -0.865890   7 H  s                47     -0.757520  10 C  py        
+    34      0.623738   7 H  s                22      0.564645   4 H  s         
+    18      0.530711   2 C  pz               45      0.531013  10 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.141339D+00
+              MO Center= -2.0D-01,  3.0D-01,  3.9D-02, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.174687  10 C  py               50     -0.919870  11 H  s         
+    22      0.896251   4 H  s                 7      0.752345   1 C  px        
+    52     -0.670308  12 H  s                32      0.665017   6 C  py        
+    17      0.599565   2 C  py               43     -0.594711  10 C  py        
+    36     -0.568672   8 H  s                21     -0.510260   4 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.209075D+00
+              MO Center=  5.2D-01, -1.3D-01, -5.4D-03, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.325138   2 C  py               45     -1.952638  10 C  s         
+    47      1.197263  10 C  py                6      0.959824   1 C  s         
+    32     -0.935562   6 C  py               15      0.914961   2 C  s         
+    30      0.891058   6 C  s                13     -0.734066   2 C  py        
+    16      0.720027   2 C  px               31     -0.716078   6 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.468948D+00
+              MO Center= -1.3D-01,  3.6D-01, -1.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.763033   2 C  px               30     -1.855209   6 C  s         
+    45     -1.810918  10 C  s                46     -1.623105  10 C  px        
+    41      0.842968  10 C  s                17      0.823693   2 C  py        
+    52      0.791476  12 H  s                11      0.710974   2 C  s         
+     2      0.651553   1 C  s                 7      0.642160   1 C  px        
+
+ Vector   49  Occ=0.000000D+00  E= 1.507811D+00
+              MO Center=  8.3D-03,  8.4D-01, -1.7D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.977138   2 C  px               45      2.400946  10 C  s         
+    46     -1.943627  10 C  px                6      1.703350   1 C  s         
+    30     -1.609270   6 C  s                17     -1.175750   2 C  py        
+    41     -1.135442  10 C  s                50     -1.004478  11 H  s         
+    31      0.578263   6 C  px               12     -0.554320   2 C  px        
+
+ Vector   50  Occ=0.000000D+00  E= 1.713256D+00
+              MO Center=  8.7D-01, -3.1D-01,  1.7D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.778047   6 C  s                15     -2.060676   2 C  s         
+    26     -1.722057   6 C  s                 6      1.472911   1 C  s         
+    45     -0.986191  10 C  s                17      0.917674   2 C  py        
+    32      0.767952   6 C  py               37     -0.675416   8 H  s         
+    41      0.595307  10 C  s                11      0.571310   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.848497D+00
+              MO Center= -1.4D-01,  1.6D-01, -3.1D-02, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45     -3.460377  10 C  s                15      3.401181   2 C  s         
+     6      2.883093   1 C  s                30     -2.174569   6 C  s         
+    16      2.095614   2 C  px               17      1.362102   2 C  py        
+    11     -1.201247   2 C  s                 2     -1.188749   1 C  s         
+    47      1.159912  10 C  py               41      1.041175  10 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.058143D+00
+              MO Center= -4.4D-01, -3.9D-01, -5.4D-02, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.192733   1 C  s                15     -3.801414   2 C  s         
+    45      1.569614  10 C  s                 2     -1.492583   1 C  s         
+    11      1.387001   2 C  s                16      1.282225   2 C  px        
+    30     -0.813154   6 C  s                 7      0.791556   1 C  px        
+    26      0.670215   6 C  s                47     -0.630891  10 C  py        
 
 
  center of mass
  --------------
- x =   0.05637898 y =  -0.04990073 z =   0.02972687
+ x =   0.05637561 y =  -0.04990142 z =   0.02970985
 
  moments of inertia (a.u.)
  ------------------
-         189.309356219208         -11.221408825207           5.155068814021
-         -11.221408825207         214.234829462372          25.966494516284
-           5.155068814021          25.966494516284         367.495976944991
+         189.309741826096         -11.221958829612           5.155725475366
+         -11.221958829612         214.232743541855          25.964986818673
+           5.155725475366          25.964986818673         367.495452740827
 
      Multipole analysis of the density
      ---------------------------------
@@ -25651,19 +39722,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.039189     -0.715496     -0.715496      1.391804
-     1   0 1 0     -0.323219      1.048716      1.048716     -2.420650
-     1   0 0 1      0.088178     -0.326529     -0.326529      0.741236
+     1   1 0 0     -0.039254     -0.715486     -0.715486      1.391718
+     1   0 1 0     -0.322975      1.048846      1.048846     -2.420668
+     1   0 0 1      0.088167     -0.326318     -0.326318      0.740802
 
-     2   2 0 0    -18.989585    -73.391835    -73.391835    127.794086
-     2   1 1 0      0.447899     -3.872487     -3.872487      8.192872
-     2   1 0 1      0.256646      1.942813      1.942813     -3.628980
-     2   0 2 0    -20.587561    -65.164520    -65.164520    109.741479
-     2   0 1 1     -0.458754      7.684533      7.684533    -15.827820
-     2   0 0 2    -20.548110    -18.367297    -18.367297     16.186484
+     2   2 0 0    -18.989521    -73.391347    -73.391347    127.793172
+     2   1 1 0      0.448013     -3.872610     -3.872610      8.193233
+     2   1 0 1      0.256749      1.942986      1.942986     -3.629223
+     2   0 2 0    -20.587157    -65.164438    -65.164438    109.741719
+     2   0 1 1     -0.458944      7.684091      7.684091    -15.827126
+     2   0 0 2    -20.547976    -18.367087    -18.367087     16.186198
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -25684,28 +39816,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.378743  -1.338823   0.272063   -0.000692  -0.003873  -0.006569
-   2 C       0.094146   0.083164   0.091319    0.036958  -0.049983  -0.028058
-   3 H      -2.818097  -2.275859  -1.496093    0.000456   0.004673   0.008161
-   4 H      -3.913018  -0.060265   0.702881    0.006162  -0.005985  -0.001168
-   5 H      -2.315433  -2.780461   1.727349   -0.001254   0.005488  -0.006290
-   6 C       2.376096  -1.364810   0.205016   -0.010726   0.005575   0.067237
-   7 H       2.468540  -2.806639   1.685849    0.004135   0.015662   0.021709
-   8 H       4.119180  -0.274789   0.134612    0.002050  -0.002847  -0.001305
-   9 H       1.415467  -1.112979  -2.351743   -0.052081   0.054352  -0.045695
-  10 C       0.203821   2.560336  -0.413935    0.002368  -0.014477  -0.021343
-  11 H      -1.366422   3.770556  -0.037285    0.013705  -0.006410   0.012908
-  12 H       2.029664   3.480582  -0.551115   -0.001082  -0.002175   0.000413
+   1 C      -2.378741  -1.338826   0.272044   -0.000691  -0.003874  -0.006573
+   2 C       0.094133   0.083164   0.091273    0.036953  -0.049988  -0.028062
+   3 H      -2.818095  -2.275867  -1.496094    0.000458   0.004676   0.008165
+   4 H      -3.913005  -0.060269   0.702880    0.006162  -0.005984  -0.001167
+   5 H      -2.315421  -2.780458   1.727356   -0.001256   0.005486  -0.006288
+   6 C       2.376077  -1.364825   0.204968   -0.010734   0.005580   0.067219
+   7 H       2.468537  -2.806607   1.685904    0.004137   0.015657   0.021716
+   8 H       4.119177  -0.274788   0.134612    0.002055  -0.002845  -0.001303
+   9 H       1.415453  -1.112960  -2.351716   -0.052078   0.054352  -0.045687
+  10 C       0.203835   2.560351  -0.413909    0.002371  -0.014468  -0.021341
+  11 H      -1.366406   3.770532  -0.037289    0.013710  -0.006414   0.012908
+  12 H       2.029659   3.480565  -0.551111   -0.001087  -0.002177   0.000413
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     4
- neb: final energy  -156.25271662966199     
+ neb: final energy  -156.25271686517817     
  neb: running bead                     5
 
                                  NWChem DFT Module
@@ -25715,6 +39847,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -25731,9 +39873,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -25762,7 +39904,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -25774,317 +39916,573 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    167.5
-   Time prior to 1st pass:    167.5
+   Time after variat. SCF:     29.9
+   Time prior to 1st pass:     29.9
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215829
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.959D+05 #integrals = 8.899D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1151002
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.1913611051 -2.77D+02  4.11D-04  3.56D-04   168.3
- d= 0,ls=0.0,diis     2   -156.1914185938 -5.75D-05  2.40D-04  2.87D-05   168.6
- d= 0,ls=0.0,diis     3   -156.1914081288  1.05D-05  2.14D-04  9.84D-05   168.9
- d= 0,ls=0.0,diis     4   -156.1914217389 -1.36D-05  6.23D-05  7.21D-06   169.2
- d= 0,ls=0.0,diis     5   -156.1914229830 -1.24D-06  1.03D-05  1.95D-07   169.5
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.1914230034 -2.05D-08  4.10D-06  4.48D-08   169.8
- d= 0,ls=0.0,diis     7   -156.1914230098 -6.33D-09  6.19D-06  9.44D-09   170.1
+ d= 0,ls=0.0,diis     1   -156.1913632319 -2.77D+02  4.11D-04  3.60D-04    29.9
+ d= 0,ls=0.0,diis     2   -156.1914199435 -5.67D-05  2.87D-04  3.66D-05    30.0
+ d= 0,ls=0.0,diis     3   -156.1914044222  1.55D-05  2.45D-04  1.38D-04    30.0
+ d= 0,ls=0.0,diis     4   -156.1914244463 -2.00D-05  5.85D-05  6.20D-06    30.0
+ d= 0,ls=0.0,diis     5   -156.1914255110 -1.06D-06  1.06D-05  1.88D-07    30.1
+ d= 0,ls=0.0,diis     6   -156.1914255310 -2.00D-08  4.12D-06  4.55D-08    30.1
 
 
-         Total DFT energy =     -156.191423009752
-      One electron energy =     -448.239368951158
-           Coulomb energy =      195.349979975518
-    Exchange-Corr. energy =      -24.556276635540
- Nuclear repulsion energy =      121.254242601428
+         Total DFT energy =     -156.191425530957
+      One electron energy =     -448.239376439799
+           Coulomb energy =      195.349875513833
+    Exchange-Corr. energy =      -24.556266166113
+ Nuclear repulsion energy =      121.254341561122
 
- Numeric. integr. density =       31.999992914018
+ Numeric. integr. density =       31.999992916598
 
-     Total iterative time =      2.6s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.007545D+01
+ Vector    1  Occ=2.000000D+00  E=-1.015912D+01
+              MO Center=  7.5D-02,  5.0D-04,  3.7D-02, r^2= 2.9D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.986541   2 C  s                11      0.114730   2 C  s         
+    15     -0.109542   2 C  s                45      0.031496  10 C  s         
+    30      0.027300   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.012046D+01
+              MO Center= -1.2D+00, -7.3D-01,  1.5D-01, r^2= 9.7D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.980964   1 C  s                 2      0.112363   1 C  s         
+    25     -0.102738   6 C  s                 6     -0.096120   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011842D+01
+              MO Center=  1.2D+00, -7.2D-01,  2.1D-01, r^2= 9.6D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.980336   6 C  s                26      0.107310   6 C  s         
+     1      0.102280   1 C  s                30     -0.078600   6 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.007544D+01
               MO Center=  1.2D-01,  1.3D+00, -3.0D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985576  10 C  s         
+    40      0.985576  10 C  s                41      0.107475  10 C  s         
+    45     -0.081650  10 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.390160D-01
+ Vector    5  Occ=2.000000D+00  E=-8.390186D-01
               MO Center=  1.4D-01, -8.9D-02, -3.3D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.449771   2 C  s                 6      0.194595   1 C  s         
-    10     -0.176573   2 C  s                30      0.174526   6 C  s         
-    11      0.169434   2 C  s         
+    15      0.449759   2 C  s                 6      0.194587   1 C  s         
+    10     -0.176570   2 C  s                30      0.174562   6 C  s         
+    11      0.169430   2 C  s                45      0.128020  10 C  s         
+    26      0.106471   6 C  s                25     -0.101848   6 C  s         
+    41      0.093826  10 C  s                 2      0.090991   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.049647D-01
+ Vector    6  Occ=2.000000D+00  E=-7.049678D-01
               MO Center= -6.8D-01, -5.4D-01,  1.1D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.558827   1 C  s                30     -0.229535   6 C  s         
+     6      0.558821   1 C  s                30     -0.229599   6 C  s         
      1     -0.184946   1 C  s                 2      0.175821   1 C  s         
-    12     -0.160981   2 C  px        
+    12     -0.160986   2 C  px               45     -0.113919  10 C  s         
+    19      0.110526   3 H  s                21      0.110222   4 H  s         
+    23      0.107816   5 H  s                25      0.087896   6 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.637859D-01
+ Vector    7  Occ=2.000000D+00  E=-6.637931D-01
               MO Center=  4.6D-01,  3.2D-01,  4.0D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.397810  10 C  s                30      0.387706   6 C  s         
-    13     -0.207228   2 C  py               41     -0.162360  10 C  s         
-    40      0.159198  10 C  s         
+    45     -0.397804  10 C  s                30      0.387703   6 C  s         
+    13     -0.207229   2 C  py               41     -0.162367  10 C  s         
+    40      0.159204  10 C  s                26      0.138956   6 C  s         
+    25     -0.137800   6 C  s                49     -0.102017  11 H  s         
+    34      0.100884   7 H  s                51     -0.084352  12 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.310815D-01
+ Vector    8  Occ=2.000000D+00  E=-5.310907D-01
               MO Center=  4.3D-01,  1.7D-02,  9.0D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.478189   2 C  s                30     -0.312559   6 C  s         
-    45     -0.294701  10 C  s                 6     -0.169634   1 C  s         
-    27     -0.165191   6 C  px        
+    15      0.478170   2 C  s                30     -0.312543   6 C  s         
+    45     -0.294705  10 C  s                 6     -0.169630   1 C  s         
+    27     -0.165221   6 C  px               43     -0.138199  10 C  py        
+     3      0.135507   1 C  px               36     -0.120798   8 H  s         
+    34     -0.119026   7 H  s                10     -0.106679   2 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.757075D-01
-              MO Center= -1.2D-02, -2.9D-01, -5.1D-03, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.757126D-01
+              MO Center= -1.2D-02, -2.9D-01, -5.0D-03, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.174624   2 C  px                3      0.162765   1 C  px        
-    16     -0.160938   2 C  px        
+    12     -0.174619   2 C  px                3      0.162772   1 C  px        
+    16     -0.160931   2 C  px               42     -0.145522  10 C  px        
+    28     -0.144066   6 C  py               29      0.143702   6 C  pz        
+     6     -0.137537   1 C  s                14      0.137440   2 C  pz        
+    19     -0.132774   3 H  s                34      0.127618   7 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.497543D-01
-              MO Center=  4.2D-03,  7.3D-02,  8.8D-02, r^2= 3.5D+00
+ Vector   10  Occ=2.000000D+00  E=-4.497576D-01
+              MO Center=  4.3D-03,  7.4D-02,  8.8D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.208707   1 C  py               27      0.201034   6 C  px        
-    45     -0.190973  10 C  s                43     -0.189874  10 C  py        
-    13      0.187280   2 C  py               17      0.151864   2 C  py        
+     4      0.208715   1 C  py               27      0.201042   6 C  px        
+    45     -0.190991  10 C  s                43     -0.189874  10 C  py        
+    13      0.187259   2 C  py               17      0.151845   2 C  py        
+     8      0.147497   1 C  py               51     -0.133815  12 H  s         
+    23     -0.128361   5 H  s                36      0.127951   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.341366D-01
+ Vector   11  Occ=2.000000D+00  E=-4.341391D-01
               MO Center= -6.0D-01, -4.2D-01,  4.3D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.288752   1 C  pz                9      0.221153   1 C  pz        
-    19     -0.159023   3 H  s         
+     5      0.288760   1 C  pz                9      0.221154   1 C  pz        
+    19     -0.159036   3 H  s                28      0.145140   6 C  py        
+    20     -0.142685   3 H  s                23      0.127922   5 H  s         
+    14      0.126464   2 C  pz               12      0.121575   2 C  px        
+    18      0.102720   2 C  pz               24      0.101661   5 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.787359D-01
+ Vector   12  Occ=2.000000D+00  E=-3.787385D-01
               MO Center= -6.4D-01, -1.6D-01,  1.5D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.250812   1 C  py               13     -0.225752   2 C  py        
-    43      0.222623  10 C  py                8      0.204258   1 C  py        
-    21      0.198845   4 H  s                22      0.193825   4 H  s         
-    17     -0.156020   2 C  py               27     -0.155334   6 C  px        
+     4      0.250806   1 C  py               13     -0.225755   2 C  py        
+    43      0.222641  10 C  py                8      0.204251   1 C  py        
+    21      0.198839   4 H  s                22      0.193817   4 H  s         
+    17     -0.156025   2 C  py               27     -0.155317   6 C  px        
+    23     -0.138337   5 H  s                24     -0.138140   5 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.707426D-01
+ Vector   13  Occ=2.000000D+00  E=-3.707539D-01
               MO Center=  4.8D-01, -9.1D-02,  1.1D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.187736  10 C  px               36      0.171463   8 H  s         
-    29     -0.162236   6 C  pz               27      0.158685   6 C  px        
-    37      0.159280   8 H  s                28      0.158261   6 C  py        
-    34     -0.158661   7 H  s         
+    42     -0.187708  10 C  px               36      0.171485   8 H  s         
+    29     -0.162209   6 C  pz               27      0.158709   6 C  px        
+    37      0.159299   8 H  s                28      0.158287   6 C  py        
+    34     -0.158670   7 H  s                 3      0.149790   1 C  px        
+    49      0.143685  11 H  s                35     -0.142874   7 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.505483D-01
+ Vector   14  Occ=2.000000D+00  E=-3.505540D-01
               MO Center=  1.4D-01, -2.7D-01, -6.7D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.226804   9 H  s                14     -0.194221   2 C  pz        
-    28     -0.189112   6 C  py               18     -0.178246   2 C  pz        
-     5      0.174490   1 C  pz               32     -0.155412   6 C  py        
-     9      0.150915   1 C  pz               38      0.150951   9 H  s         
+    39      0.226962   9 H  s                14     -0.194355   2 C  pz        
+    28     -0.189218   6 C  py               18     -0.178362   2 C  pz        
+     5      0.174646   1 C  pz               32     -0.155476   6 C  py        
+     9      0.151045   1 C  pz               38      0.151044   9 H  s         
+    24      0.142550   5 H  s                 3     -0.136138   1 C  px        
 
- Vector   15  Occ=2.000000D+00  E=-3.492618D-01
+ Vector   15  Occ=2.000000D+00  E=-3.492598D-01
               MO Center=  5.7D-02,  4.4D-01, -1.6D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.226868   2 C  px               42     -0.225832  10 C  px        
-    52     -0.183187  12 H  s                46     -0.182007  10 C  px        
-    51     -0.173197  12 H  s                 3     -0.154572   1 C  px        
-    27     -0.151473   6 C  px        
+    12      0.226930   2 C  px               42     -0.225992  10 C  px        
+    52     -0.183328  12 H  s                46     -0.182133  10 C  px        
+    51     -0.173321  12 H  s                 3     -0.154735   1 C  px        
+    27     -0.151517   6 C  px               16      0.145697   2 C  px        
+    49      0.144015  11 H  s                20      0.136553   3 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-1.576868D-01
+ Vector   16  Occ=2.000000D+00  E=-1.576931D-01
               MO Center=  5.8D-01,  3.5D-01, -2.2D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.454475  10 C  pz               33     -0.369291   6 C  pz        
-    44      0.347076  10 C  pz               29     -0.243560   6 C  pz        
-    32     -0.214207   6 C  py               28     -0.188784   6 C  py        
-    39      0.177759   9 H  s                18      0.158878   2 C  pz        
+    48      0.454439  10 C  pz               33     -0.369322   6 C  pz        
+    44      0.347055  10 C  pz               29     -0.243591   6 C  pz        
+    32     -0.214235   6 C  py               28     -0.188803   6 C  py        
+    39      0.177693   9 H  s                18      0.158910   2 C  pz        
+    30      0.114130   6 C  s                14      0.098233   2 C  pz        
 
- Vector   17  Occ=0.000000D+00  E=-4.734308D-02
+ Vector   17  Occ=0.000000D+00  E=-4.734357D-02
               MO Center=  7.3D-01, -3.8D-01, -7.6D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.896199   9 H  s                33      0.390475   6 C  pz        
-    30     -0.371746   6 C  s                38      0.270044   9 H  s         
-    29      0.265088   6 C  pz               32      0.195676   6 C  py        
-    45     -0.193948  10 C  s                18      0.174027   2 C  pz        
-    48      0.166439  10 C  pz               20      0.156996   3 H  s         
+    39      0.896165   9 H  s                33      0.390450   6 C  pz        
+    30     -0.371802   6 C  s                38      0.270045   9 H  s         
+    29      0.265085   6 C  pz               32      0.195688   6 C  py        
+    45     -0.193987  10 C  s                18      0.173921   2 C  pz        
+    48      0.166573  10 C  pz               20      0.156953   3 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 3.175668D-02
+ Vector   18  Occ=0.000000D+00  E= 3.176342D-02
               MO Center=  1.0D-01,  1.8D-01, -2.7D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.748579   2 C  pz               48     -0.479307  10 C  pz        
-    39      0.429509   9 H  s                20      0.425211   3 H  s         
-    14      0.391579   2 C  pz               15     -0.289054   2 C  s         
-    30      0.285902   6 C  s                45      0.277328  10 C  s         
-    44     -0.239403  10 C  pz               33     -0.208027   6 C  pz        
+    18      0.748619   2 C  pz               48     -0.479317  10 C  pz        
+    39      0.429721   9 H  s                20      0.425251   3 H  s         
+    14      0.391586   2 C  pz               15     -0.289137   2 C  s         
+    30      0.285856   6 C  s                45      0.277256  10 C  s         
+    44     -0.239397  10 C  pz               33     -0.207909   6 C  pz        
 
- Vector   19  Occ=0.000000D+00  E= 1.326391D-01
+ Vector   19  Occ=0.000000D+00  E= 1.326363D-01
               MO Center= -2.8D-01, -2.9D-01,  2.8D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.542344   1 C  s                24     -0.880638   5 H  s         
-    22     -0.862920   4 H  s                37     -0.756643   8 H  s         
-    30      0.686334   6 C  s                52     -0.620239  12 H  s         
-    20     -0.558302   3 H  s                45      0.530922  10 C  s         
-    31      0.486924   6 C  px               35     -0.474385   7 H  s         
+     6      1.542205   1 C  s                24     -0.880675   5 H  s         
+    22     -0.862788   4 H  s                37     -0.756782   8 H  s         
+    30      0.686515   6 C  s                52     -0.620187  12 H  s         
+    20     -0.558208   3 H  s                45      0.530835  10 C  s         
+    31      0.486995   6 C  px               35     -0.474536   7 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.648428D-01
-              MO Center=  5.5D-03, -8.0D-01,  5.3D-01, r^2= 5.0D+00
+ Vector   20  Occ=0.000000D+00  E= 1.648347D-01
+              MO Center=  6.4D-03, -8.0D-01,  5.3D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.023905   5 H  s                35      1.000613   7 H  s         
-     8      0.916337   1 C  py               37     -0.801665   8 H  s         
-    22     -0.779431   4 H  s                32      0.658060   6 C  py        
-    33     -0.501482   6 C  pz               15     -0.273925   2 C  s         
-    52     -0.261025  12 H  s                 4      0.248173   1 C  py        
+    24      1.023543   5 H  s                35      1.000879   7 H  s         
+     8      0.916108   1 C  py               37     -0.801901   8 H  s         
+    22     -0.779076   4 H  s                32      0.658176   6 C  py        
+    33     -0.501605   6 C  pz               15     -0.274013   2 C  s         
+    52     -0.261298  12 H  s                 4      0.248117   1 C  py        
 
- Vector   21  Occ=0.000000D+00  E= 1.706890D-01
+ Vector   21  Occ=0.000000D+00  E= 1.706895D-01
               MO Center= -4.5D-01,  3.4D-01,  1.6D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.954452   4 H  s                 7      0.883653   1 C  px        
-    50      0.878892  11 H  s                52     -0.803845  12 H  s         
-    46      0.713814  10 C  px               24     -0.628348   5 H  s         
-    37     -0.486119   8 H  s                35      0.372328   7 H  s         
-    15     -0.365645   2 C  s                31      0.365998   6 C  px        
+    22      0.954813   4 H  s                 7      0.883695   1 C  px        
+    50      0.878862  11 H  s                52     -0.803603  12 H  s         
+    46      0.713675  10 C  px               24     -0.628731   5 H  s         
+    37     -0.485835   8 H  s                35      0.372097   7 H  s         
+    15     -0.365527   2 C  s                31      0.365926   6 C  px        
 
- Vector   22  Occ=0.000000D+00  E= 1.836700D-01
-              MO Center= -1.4D-01, -6.9D-01, -9.4D-03, r^2= 5.9D+00
+ Vector   22  Occ=0.000000D+00  E= 1.836644D-01
+              MO Center= -1.4D-01, -6.9D-01, -9.0D-03, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.795250   1 C  s                20     -1.152411   3 H  s         
-    30     -1.094693   6 C  s                35      0.918652   7 H  s         
-    37      0.686701   8 H  s                24     -0.582141   5 H  s         
-    15     -0.532230   2 C  s                45     -0.504275  10 C  s         
-    50      0.457939  11 H  s                22     -0.455414   4 H  s         
+     6      1.795300   1 C  s                20     -1.152119   3 H  s         
+    30     -1.095216   6 C  s                35      0.918863   7 H  s         
+    37      0.687026   8 H  s                24     -0.582472   5 H  s         
+    15     -0.531917   2 C  s                45     -0.503835  10 C  s         
+    22     -0.455609   4 H  s                50      0.457530  11 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.056960D-01
-              MO Center= -3.2D-01, -7.4D-01, -7.8D-03, r^2= 5.4D+00
+ Vector   23  Occ=0.000000D+00  E= 2.056932D-01
+              MO Center= -3.2D-01, -7.4D-01, -8.1D-03, r^2= 5.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.408399   6 C  s                20     -1.254489   3 H  s         
-     9     -1.075057   1 C  pz               15     -0.806131   2 C  s         
-    37     -0.730055   8 H  s                35     -0.721087   7 H  s         
-    24      0.707140   5 H  s                22      0.646347   4 H  s         
-    45     -0.391391  10 C  s                50      0.345700  11 H  s         
+    30      1.408382   6 C  s                20     -1.254584   3 H  s         
+     9     -1.074902   1 C  pz               15     -0.806479   2 C  s         
+    37     -0.729956   8 H  s                35     -0.720954   7 H  s         
+    24      0.706728   5 H  s                22      0.645928   4 H  s         
+    45     -0.392454  10 C  s                50      0.346415  11 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.117775D-01
-              MO Center= -4.3D-03,  9.1D-01, -2.9D-02, r^2= 5.6D+00
+ Vector   24  Occ=0.000000D+00  E= 2.117825D-01
+              MO Center= -5.1D-03,  9.1D-01, -3.0D-02, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.871742  10 C  s                52     -1.112678  12 H  s         
-    50     -1.071902  11 H  s                30     -0.827609   6 C  s         
-    20     -0.643377   3 H  s                 9     -0.637163   1 C  pz        
-    22      0.580839   4 H  s                37      0.505015   8 H  s         
-    24      0.487671   5 H  s                35      0.425456   7 H  s         
+    45      1.871673  10 C  s                52     -1.112682  12 H  s         
+    50     -1.071783  11 H  s                30     -0.826776   6 C  s         
+    20     -0.643873   3 H  s                 9     -0.637598   1 C  pz        
+    22      0.581200   4 H  s                37      0.504517   8 H  s         
+    24      0.487983   5 H  s                35      0.424926   7 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.513394D-01
-              MO Center=  3.2D-01,  5.9D-02,  2.7D-01, r^2= 5.9D+00
+ Vector   25  Occ=0.000000D+00  E= 2.513346D-01
+              MO Center=  3.1D-01,  5.9D-02,  2.7D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.036926   7 H  s                15      1.004576   2 C  s         
-    37     -0.994618   8 H  s                 8     -0.863037   1 C  py        
-    52      0.829750  12 H  s                50     -0.787591  11 H  s         
-    22      0.767181   4 H  s                32      0.766232   6 C  py        
-    46     -0.670790  10 C  px                6     -0.610721   1 C  s         
+    35      1.036779   7 H  s                15      1.005474   2 C  s         
+    37     -0.994566   8 H  s                 8     -0.863210   1 C  py        
+    52      0.829729  12 H  s                50     -0.787278  11 H  s         
+    22      0.767166   4 H  s                32      0.766060   6 C  py        
+    46     -0.670585  10 C  px                6     -0.611219   1 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.593552D-01
-              MO Center= -4.1D-01,  6.7D-02,  1.5D-01, r^2= 4.3D+00
+ Vector   26  Occ=0.000000D+00  E= 2.593544D-01
+              MO Center= -4.1D-01,  6.8D-02,  1.5D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.687016   2 C  s                 7     -1.114080   1 C  px        
-     6     -1.094161   1 C  s                50      0.987994  11 H  s         
-    30     -0.835728   6 C  s                45     -0.791690  10 C  s         
-    46      0.771465  10 C  px               31      0.749295   6 C  px        
-    17     -0.476044   2 C  py               52     -0.472995  12 H  s         
+    15      2.686670   2 C  s                 7     -1.113960   1 C  px        
+     6     -1.093796   1 C  s                50      0.988366  11 H  s         
+    30     -0.835818   6 C  s                45     -0.791715  10 C  s         
+    46      0.771620  10 C  px               31      0.749241   6 C  px        
+    17     -0.476062   2 C  py               52     -0.473125  12 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.682609D-01
-              MO Center=  5.4D-01,  1.9D-02,  5.4D-02, r^2= 4.4D+00
+ Vector   27  Occ=0.000000D+00  E= 3.682560D-01
+              MO Center=  5.4D-01,  1.8D-02,  5.4D-02, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.524249   2 C  px               15      1.943689   2 C  s         
-    30     -1.750142   6 C  s                32     -1.399194   6 C  py        
-    46     -1.175667  10 C  px               31      1.129254   6 C  px        
-    45     -1.094055  10 C  s                47      1.008731  10 C  py        
-     6      0.965591   1 C  s                 7      0.918860   1 C  px        
+    16      2.524350   2 C  px               15      1.943269   2 C  s         
+    30     -1.750143   6 C  s                32     -1.399100   6 C  py        
+    46     -1.175878  10 C  px               31      1.129402   6 C  px        
+    45     -1.093661  10 C  s                47      1.008356  10 C  py        
+     6      0.965603   1 C  s                 7      0.918818   1 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 4.229546D-01
+ Vector   28  Occ=0.000000D+00  E= 4.229599D-01
               MO Center=  3.0D-01,  6.6D-01, -1.3D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.880297   2 C  py               45     -2.308252  10 C  s         
-    47      2.311793  10 C  py               31     -1.564578   6 C  px        
-    30      1.143492   6 C  s                15      1.090233   2 C  s         
-    37      0.834846   8 H  s                16     -0.801184   2 C  px        
-    18     -0.747826   2 C  pz               52     -0.680183  12 H  s         
+    17      2.880415   2 C  py               45     -2.308554  10 C  s         
+    47      2.312087  10 C  py               31     -1.564248   6 C  px        
+    30      1.143077   6 C  s                15      1.090934   2 C  s         
+    37      0.834811   8 H  s                16     -0.800714   2 C  px        
+    18     -0.747807   2 C  pz               52     -0.680101  12 H  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.464078D-01
+ Vector   29  Occ=0.000000D+00  E= 6.464011D-01
               MO Center= -2.7D-01, -4.8D-01,  1.1D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.548079   1 C  py               31      0.495670   6 C  px        
-    27     -0.470308   6 C  px                7     -0.457991   1 C  px        
-    21     -0.393362   4 H  s                 4     -0.374799   1 C  py        
-     3      0.357871   1 C  px               23      0.341410   5 H  s         
-    43      0.342122  10 C  py               47     -0.271589  10 C  py        
+     8      0.548020   1 C  py               31      0.495775   6 C  px        
+    27     -0.470353   6 C  px                7     -0.458064   1 C  px        
+    21     -0.393353   4 H  s                 4     -0.374752   1 C  py        
+     3      0.357944   1 C  px               23      0.341376   5 H  s         
+    43      0.342090  10 C  py               47     -0.271570  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.719560D-01
+              MO Center= -4.4D-01, -2.8D-01, -7.6D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.719099   1 C  px               32     -0.624053   6 C  py        
+     9     -0.604429   1 C  pz               46     -0.562674  10 C  px        
+     3     -0.520627   1 C  px               28      0.397211   6 C  py        
+     8      0.385901   1 C  py               39      0.384560   9 H  s         
+    42      0.362214  10 C  px                5      0.352992   1 C  pz        
+
+ Vector   31  Occ=0.000000D+00  E= 7.111797D-01
+              MO Center= -5.7D-01, -3.7D-01,  2.2D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.759739   1 C  px                9      0.643564   1 C  pz        
+     8      0.615045   1 C  py               15     -0.521551   2 C  s         
+     3     -0.463850   1 C  px               19      0.401457   3 H  s         
+     4     -0.379914   1 C  py               14     -0.367858   2 C  pz        
+     5     -0.346300   1 C  pz               44     -0.327324  10 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.437184D-01
+              MO Center=  4.3D-01, -2.4D-01, -1.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.891302   9 H  s                31      0.709514   6 C  px        
+    18      0.588612   2 C  pz               14     -0.526645   2 C  pz        
+    27     -0.429850   6 C  px               47      0.409885  10 C  py        
+    15      0.406816   2 C  s                38     -0.406349   9 H  s         
+     9      0.400436   1 C  pz               16     -0.390974   2 C  px        
+
+ Vector   33  Occ=0.000000D+00  E= 7.706527D-01
+              MO Center=  6.0D-01, -3.1D-01, -1.0D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.743054   1 C  pz               39     -0.704330   9 H  s         
+    33     -0.677113   6 C  pz               29      0.613477   6 C  pz        
+    38      0.441217   9 H  s                28      0.423311   6 C  py        
+    32     -0.412022   6 C  py               18     -0.374665   2 C  pz        
+    51      0.318210  12 H  s                19      0.313112   3 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 7.937620D-01
+              MO Center=  3.8D-01,  2.4D-01, -1.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.803303   2 C  py               44     -0.662681  10 C  pz        
+     9     -0.561429   1 C  pz               33     -0.515745   6 C  pz        
+    48      0.480247  10 C  pz                8     -0.439432   1 C  py        
+    29      0.425983   6 C  pz               45     -0.385945  10 C  s         
+     7      0.362157   1 C  px               36     -0.314668   8 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.017788D-01
+              MO Center=  5.2D-01,  5.8D-01, -2.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.953340  10 C  pz               33      0.781614   6 C  pz        
+    18     -0.769435   2 C  pz               44     -0.722986  10 C  pz        
+    17     -0.567547   2 C  py               29     -0.468695   6 C  pz        
+    15      0.409622   2 C  s                14      0.380902   2 C  pz        
+    47      0.318204  10 C  py               31      0.303731   6 C  px        
+
+ Vector   36  Occ=0.000000D+00  E= 8.498321D-01
+              MO Center=  3.5D-01,  1.8D-01,  1.9D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.114751   2 C  px               31      0.813564   6 C  px        
+    12     -0.601151   2 C  px               17     -0.573081   2 C  py        
+    47     -0.563932  10 C  py               49      0.479123  11 H  s         
+     7      0.452951   1 C  px               33      0.400190   6 C  pz        
+    34     -0.383743   7 H  s                36     -0.382309   8 H  s         
+
+ Vector   37  Occ=0.000000D+00  E= 8.629879D-01
+              MO Center= -1.0D-01,  3.7D-01,  5.7D-03, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.917842   2 C  px               47      0.885699  10 C  py        
+     7      0.705642   1 C  px               17      0.648424   2 C  py        
+    18     -0.566298   2 C  pz                8      0.487474   1 C  py        
+    13     -0.487232   2 C  py               43     -0.483223  10 C  py        
+    12     -0.473877   2 C  px               51     -0.464631  12 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.226824D-01
+              MO Center= -1.6D-01, -3.7D-01, -8.0D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.190160   2 C  px               17     -1.140675   2 C  py        
+     8      1.019295   1 C  py               30     -0.931611   6 C  s         
+     9     -0.918136   1 C  pz               45      0.903208  10 C  s         
+    18      0.760538   2 C  pz               24      0.751463   5 H  s         
+    46     -0.664771  10 C  px                7     -0.656854   1 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 9.546559D-01
+              MO Center= -1.4D-01, -1.6D-01, -1.7D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.643484   2 C  py                8     -1.198502   1 C  py        
+    45     -1.079456  10 C  s                22      0.752655   4 H  s         
+    30      0.716663   6 C  s                 7      0.649037   1 C  px        
+    39     -0.608955   9 H  s                 4      0.553485   1 C  py        
+    24     -0.543023   5 H  s                32     -0.538920   6 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 1.004354D+00
+              MO Center=  2.8D-01, -2.4D-01,  2.5D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.141188   2 C  px               32     -1.098625   6 C  py        
+    37      0.985118   8 H  s                35     -0.804645   7 H  s         
+     8      0.788942   1 C  py               20      0.778808   3 H  s         
+     9      0.756986   1 C  pz               46     -0.747265  10 C  px        
+     6      0.718494   1 C  s                52      0.681858  12 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.047160D+00
+              MO Center= -1.9D-01, -6.1D-01, -9.3D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.054139   3 H  s                32      0.995308   6 C  py        
+    35      0.955803   7 H  s                16     -0.841174   2 C  px        
+    46      0.724180  10 C  px                9      0.700169   1 C  pz        
+    19     -0.695580   3 H  s                 6     -0.679636   1 C  s         
+    37     -0.564529   8 H  s                17     -0.550473   2 C  py        
+
+ Vector   42  Occ=0.000000D+00  E= 1.067888D+00
+              MO Center= -2.8D-01,  1.8D-01,  1.6D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.551263  10 C  px               50      1.126659  11 H  s         
+    24      1.032577   5 H  s                52     -0.985043  12 H  s         
+    42     -0.703087  10 C  px               35     -0.619581   7 H  s         
+    16     -0.610474   2 C  px               23     -0.594041   5 H  s         
+     8      0.577545   1 C  py               37      0.549751   8 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.086861D+00
+              MO Center= -3.5D-01, -2.2D-01,  7.6D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.842884  12 H  s                46      0.837696  10 C  px        
+    23      0.743577   5 H  s                24     -0.661527   5 H  s         
+    32     -0.654019   6 C  py               20      0.640697   3 H  s         
+    50      0.629666  11 H  s                31     -0.570319   6 C  px        
+    37      0.563894   8 H  s                18      0.506083   2 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.092280D+00
+              MO Center= -1.2D+00, -1.8D-01,  1.6D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      0.998244   4 H  s                22     -0.931485   4 H  s         
+    46     -0.862125  10 C  px               17      0.643099   2 C  py        
+    45     -0.438502  10 C  s                23     -0.425946   5 H  s         
+    20      0.358821   3 H  s                42      0.326120  10 C  px        
+     8     -0.320993   1 C  py               31      0.303216   6 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.135682D+00
+              MO Center=  1.3D+00,  3.3D-01,  1.7D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.222452  10 C  py               17      1.044086   2 C  py        
+    37      1.004676   8 H  s                31     -0.996120   6 C  px        
+    16     -0.968640   2 C  px               32      0.874880   6 C  py        
+    36     -0.809983   8 H  s                52     -0.801307  12 H  s         
+    35      0.741574   7 H  s                50     -0.698906  11 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.149191D+00
+              MO Center= -4.3D-01, -3.0D-01,  1.8D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.065446   2 C  px                7      0.918106   1 C  px        
+    22      0.833435   4 H  s                24      0.686210   5 H  s         
+    47      0.686617  10 C  py               31      0.679153   6 C  px        
+     9     -0.563806   1 C  pz               50     -0.566434  11 H  s         
+    35     -0.528897   7 H  s                15      0.519802   2 C  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.220654D+00
+              MO Center=  3.4D-01, -1.6D-01,  2.4D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.280112   2 C  py               45     -1.869680  10 C  s         
+    31     -1.214474   6 C  px               30      1.152362   6 C  s         
+    47      1.047655  10 C  py               32     -0.903338   6 C  py        
+    46      0.867097  10 C  px               18     -0.792907   2 C  pz        
+    13     -0.678866   2 C  py               34     -0.645257   7 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.470346D+00
+              MO Center= -5.4D-02,  2.4D-01, -2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      3.613389   2 C  px               46     -1.924988  10 C  px        
+    30     -1.808950   6 C  s                 6      1.457642   1 C  s         
+    32     -0.965305   6 C  py               17      0.922552   2 C  py        
+    45     -0.886578  10 C  s                 7      0.687221   1 C  px        
+    12     -0.688947   2 C  px                8      0.680527   1 C  py        
+
+ Vector   49  Occ=0.000000D+00  E= 1.504325D+00
+              MO Center=  2.3D-01,  3.9D-01, -1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      2.221649  10 C  s                 6      1.598374   1 C  s         
+    41     -1.239075  10 C  s                16      0.996060   2 C  px        
+    26     -0.931441   6 C  s                30      0.831192   6 C  s         
+    50     -0.730304  11 H  s                 2     -0.647956   1 C  s         
+    46     -0.616646  10 C  px               18     -0.579703   2 C  pz        
+
+ Vector   50  Occ=0.000000D+00  E= 1.664811D+00
+              MO Center=  8.7D-01,  4.4D-02,  1.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.744962   6 C  s                45     -2.616799  10 C  s         
+    17      1.593383   2 C  py               26     -1.569279   6 C  s         
+    41      1.138357  10 C  s                16     -1.042609   2 C  px        
+    15     -0.771261   2 C  s                31     -0.723104   6 C  px        
+    47      0.576403  10 C  py               18     -0.553953   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.881529D+00
+              MO Center= -4.1D-01, -2.1D-01,  1.1D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.107099   1 C  s                45     -2.841435  10 C  s         
+    16      2.659713   2 C  px               30     -2.510634   6 C  s         
+    15      2.287696   2 C  s                 2     -1.568004   1 C  s         
+    17      1.388991   2 C  py               47      0.949796  10 C  py        
+    41      0.824514  10 C  s                32     -0.803005   6 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.091534D+00
+              MO Center= -2.4D-01, -2.1D-01, -1.2D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.216960   2 C  s                 6     -3.216366   1 C  s         
+    45     -2.055805  10 C  s                11     -1.830891   2 C  s         
+    30     -1.188417   6 C  s                 2      1.168915   1 C  s         
+    47      0.755505  10 C  py                7     -0.656722   1 C  px        
+    38     -0.512186   9 H  s                18     -0.497473   2 C  pz        
 
 
  center of mass
  --------------
- x =   0.08054435 y =  -0.08720632 z =   0.03622574
+ x =   0.08054545 y =  -0.08720701 z =   0.03621125
 
  moments of inertia (a.u.)
  ------------------
-         190.201907097964         -13.781298489183          -0.835555526532
-         -13.781298489183         217.957837207811          36.106062343447
-          -0.835555526532          36.106062343447         363.003164478058
+         190.201912672791         -13.781197112356          -0.835473829939
+         -13.781197112356         217.957439356380          36.105058818740
+          -0.835473829939          36.105058818740         363.004103679065
 
      Multipole analysis of the density
      ---------------------------------
@@ -26093,19 +40491,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.206397     -1.107223     -1.107223      2.008048
-     1   0 1 0     -0.360930      1.505528      1.505528     -3.371986
-     1   0 0 1     -0.004775     -0.455870     -0.455870      0.906965
+     1   1 0 0     -0.206843     -1.107460     -1.107460      2.008077
+     1   0 1 0     -0.360182      1.505911      1.505911     -3.372003
+     1   0 0 1     -0.005160     -0.455878     -0.455878      0.906595
 
-     2   2 0 0    -19.415866    -73.180684    -73.180684    126.945501
-     2   1 1 0      0.819705     -4.577447     -4.577447      9.974598
-     2   1 0 1     -0.083267     -0.026112     -0.026112     -0.031043
-     2   0 2 0    -21.158021    -64.332574    -64.332574    107.507128
-     2   0 1 1     -0.089369     10.988470     10.988470    -22.066308
-     2   0 0 2    -20.179781    -19.649118    -19.649118     19.118455
+     2   2 0 0    -19.416916    -73.181193    -73.181193    126.945471
+     2   1 1 0      0.820592     -4.577001     -4.577001      9.974593
+     2   1 0 1     -0.083508     -0.026238     -0.026238     -0.031032
+     2   0 2 0    -21.157514    -64.332383    -64.332383    107.507251
+     2   0 1 1     -0.089630     10.988084     10.988084    -22.065799
+     2   0 0 2    -20.178985    -19.648537    -19.648537     19.118088
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -26126,28 +40585,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.356623  -1.383485   0.283708    0.001430  -0.002411  -0.006252
-   2 C       0.142123   0.001205   0.069711    0.031268  -0.031810   0.013907
-   3 H      -2.840756  -2.240729  -1.505755    0.002467   0.005154   0.007904
-   4 H      -3.864589  -0.103019   0.791029    0.005405  -0.007051  -0.001906
-   5 H      -2.284424  -2.874582   1.682555   -0.002341   0.005721  -0.006588
-   6 C       2.400384  -1.367209   0.401512   -0.036848   0.023770   0.030846
-   7 H       2.449052  -2.853663   1.797782    0.002352   0.017086   0.011723
-   8 H       4.139105  -0.290301   0.293936   -0.000284  -0.001897  -0.001328
-   9 H       1.127317  -0.629201  -2.488560   -0.021791   0.028544  -0.048171
-  10 C       0.232685   2.499089  -0.567322    0.004662  -0.029507  -0.013319
-  11 H      -1.300471   3.727745  -0.111285    0.014970  -0.005267   0.013178
-  12 H       2.071399   3.394163  -0.678392   -0.001291  -0.002330   0.000007
+   1 C      -2.356628  -1.383485   0.283693    0.001424  -0.002412  -0.006251
+   2 C       0.142117   0.001215   0.069650    0.031263  -0.031806   0.013908
+   3 H      -2.840752  -2.240733  -1.505758    0.002470   0.005157   0.007904
+   4 H      -3.864579  -0.103017   0.791026    0.005405  -0.007049  -0.001906
+   5 H      -2.284414  -2.874579   1.682563   -0.002342   0.005720  -0.006587
+   6 C       2.400389  -1.367230   0.401491   -0.036831   0.023767   0.030863
+   7 H       2.449045  -2.853641   1.797817    0.002350   0.017089   0.011704
+   8 H       4.139099  -0.290293   0.293930   -0.000291  -0.001899  -0.001331
+   9 H       1.127297  -0.629188  -2.488529   -0.021782   0.028531  -0.048171
+  10 C       0.232696   2.499097  -0.567299    0.004659  -0.029499  -0.013327
+  11 H      -1.300460   3.727722  -0.111282    0.014970  -0.005267   0.013186
+  12 H       2.071391   3.394145  -0.678384   -0.001295  -0.002331   0.000008
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     5
- neb: final energy  -156.19142300975159     
+ neb: final energy  -156.19142553095682     
  neb: running bead                     6
 
                                  NWChem DFT Module
@@ -26157,6 +40616,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -26173,9 +40642,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -26204,7 +40673,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -26216,315 +40685,573 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    170.8
-   Time prior to 1st pass:    170.8
+   Time after variat. SCF:     30.4
+   Time prior to 1st pass:     30.4
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215829
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.959D+05 #integrals = 8.918D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1151002
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.1910966805 -2.77D+02  4.09D-04  3.53D-04   171.5
- d= 0,ls=0.0,diis     2   -156.1911537244 -5.70D-05  2.35D-04  2.75D-05   171.8
- d= 0,ls=0.0,diis     3   -156.1911438826  9.84D-06  2.09D-04  9.34D-05   172.1
- d= 0,ls=0.0,diis     4   -156.1911566969 -1.28D-05  6.29D-05  7.32D-06   172.4
- d= 0,ls=0.0,diis     5   -156.1911579616 -1.26D-06  1.03D-05  1.97D-07   172.7
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.1911579823 -2.06D-08  4.23D-06  4.69D-08   173.0
- d= 0,ls=0.0,diis     7   -156.1911579889 -6.68D-09  6.29D-06  9.79D-09   173.3
+ d= 0,ls=0.0,diis     1   -156.1910968613 -2.77D+02  4.08D-04  3.56D-04    30.4
+ d= 0,ls=0.0,diis     2   -156.1911533213 -5.65D-05  2.71D-04  3.31D-05    30.5
+ d= 0,ls=0.0,diis     3   -156.1911396521  1.37D-05  2.33D-04  1.23D-04    30.5
+ d= 0,ls=0.0,diis     4   -156.1911573004 -1.76D-05  5.96D-05  6.48D-06    30.6
+ d= 0,ls=0.0,diis     5   -156.1911584177 -1.12D-06  1.06D-05  1.85D-07    30.6
+ d= 0,ls=0.0,diis     6   -156.1911584370 -1.94D-08  4.23D-06  4.71D-08    30.6
 
 
-         Total DFT energy =     -156.191157988947
-      One electron energy =     -448.234728695673
-           Coulomb energy =      195.347477180025
-    Exchange-Corr. energy =      -24.556169557392
- Nuclear repulsion energy =      121.252263084093
+         Total DFT energy =     -156.191158437047
+      One electron energy =     -448.235012197222
+           Coulomb energy =      195.347522302870
+    Exchange-Corr. energy =      -24.556159534167
+ Nuclear repulsion energy =      121.252490991472
 
- Numeric. integr. density =       31.999991294470
+ Numeric. integr. density =       31.999991294037
 
-     Total iterative time =      2.5s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.007554D+01
+ Vector    1  Occ=2.000000D+00  E=-1.015936D+01
+              MO Center=  1.1D-01, -5.3D-02,  5.3D-02, r^2= 2.9D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.986544   2 C  s                11      0.114738   2 C  s         
+    15     -0.109574   2 C  s                30      0.031497   6 C  s         
+    45      0.027335  10 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.012052D+01
+              MO Center= -1.2D+00, -7.4D-01,  1.5D-01, r^2= 7.7D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.982520   1 C  s                 2      0.112508   1 C  s         
+     6     -0.096148   1 C  s                40     -0.086527  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011811D+01
+              MO Center=  1.3D-01,  1.3D+00, -3.9D-01, r^2= 7.7D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.981899  10 C  s                41      0.107500  10 C  s         
+     1      0.086060   1 C  s                45     -0.078799  10 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.007553D+01
               MO Center=  1.3D+00, -7.2D-01,  3.2D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985576   6 C  s         
+    25      0.985576   6 C  s                26      0.107478   6 C  s         
+    30     -0.081646   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.390714D-01
-              MO Center=  8.8D-02,  7.2D-03, -6.3D-02, r^2= 1.5D+00
+ Vector    5  Occ=2.000000D+00  E=-8.390754D-01
+              MO Center=  8.8D-02,  7.3D-03, -6.3D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.450139   2 C  s                 6      0.194747   1 C  s         
-    10     -0.176621   2 C  s                45      0.173853  10 C  s         
-    11      0.169472   2 C  s         
+    15      0.450127   2 C  s                 6      0.194738   1 C  s         
+    10     -0.176618   2 C  s                45      0.173893  10 C  s         
+    11      0.169468   2 C  s                30      0.128116   6 C  s         
+    41      0.106353  10 C  s                40     -0.101699  10 C  s         
+    26      0.093855   6 C  s                 2      0.091023   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.049901D-01
+ Vector    6  Occ=2.000000D+00  E=-7.049941D-01
               MO Center= -7.6D-01, -4.0D-01,  6.5D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.558913   1 C  s                45     -0.228381  10 C  s         
-     1     -0.184979   1 C  s                 2      0.175857   1 C  s         
+     6      0.558905   1 C  s                45     -0.228460  10 C  s         
+     1     -0.184978   1 C  s                 2      0.175857   1 C  s         
+    12     -0.139544   2 C  px               30     -0.114811   6 C  s         
+    19      0.110555   3 H  s                23      0.110190   5 H  s         
+    21      0.107908   4 H  s                13     -0.096165   2 C  py        
 
- Vector    7  Occ=2.000000D+00  E=-6.637673D-01
-              MO Center=  5.7D-01,  1.2D-01,  9.7D-02, r^2= 2.4D+00
+ Vector    7  Occ=2.000000D+00  E=-6.637730D-01
+              MO Center=  5.7D-01,  1.2D-01,  9.8D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.397608   6 C  s                45     -0.388076  10 C  s         
-    13     -0.176405   2 C  py               26      0.162184   6 C  s         
-    25     -0.159040   6 C  s         
+    30      0.397606   6 C  s                45     -0.388064  10 C  s         
+    13     -0.176378   2 C  py               26      0.162192   6 C  s         
+    25     -0.159048   6 C  s                41     -0.139209  10 C  s         
+    40      0.138046  10 C  s                12      0.131716   2 C  px        
+    34      0.102034   7 H  s                49     -0.100913  11 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.310607D-01
+ Vector    8  Occ=2.000000D+00  E=-5.310694D-01
               MO Center=  3.0D-01,  2.5D-01,  2.0D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.478471   2 C  s                45     -0.312853  10 C  s         
-    30     -0.294868   6 C  s                43     -0.192572  10 C  py        
-     6     -0.169631   1 C  s         
+    15      0.478452   2 C  s                45     -0.312836  10 C  s         
+    30     -0.294870   6 C  s                43     -0.192618  10 C  py        
+     6     -0.169630   1 C  s                 3      0.125775   1 C  px        
+    51     -0.120815  12 H  s                49     -0.118758  11 H  s         
+    27     -0.113821   6 C  px               10     -0.106684   2 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.757107D-01
-              MO Center= -1.7D-01, -2.3D-02, -8.7D-02, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.757160D-01
+              MO Center= -1.7D-01, -2.2D-02, -8.7D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.178516  10 C  px                3      0.166785   1 C  px        
-    12     -0.163457   2 C  px               16     -0.161487   2 C  px        
+    42     -0.178572  10 C  px                3      0.166783   1 C  px        
+    12     -0.163452   2 C  px               16     -0.161487   2 C  px        
+    14      0.143751   2 C  pz                6     -0.137528   1 C  s         
+    19     -0.132950   3 H  s                49      0.127168  11 H  s         
+     4      0.119819   1 C  py               18      0.113236   2 C  pz        
 
- Vector   10  Occ=2.000000D+00  E=-4.497646D-01
+ Vector   10  Occ=2.000000D+00  E=-4.497681D-01
               MO Center=  1.1D-01, -1.2D-01,  1.5D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.210577   6 C  px                4      0.196913   1 C  py        
-    30      0.190877   6 C  s                13      0.188331   2 C  py        
-    43     -0.155526  10 C  py        
+    27      0.210582   6 C  px                4      0.196882   1 C  py        
+    30      0.190894   6 C  s                13      0.188363   2 C  py        
+    43     -0.155537  10 C  py               17      0.145477   2 C  py        
+     8      0.140633   1 C  py               36      0.133594   8 H  s         
+    21      0.127547   4 H  s                51     -0.128035  12 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.341994D-01
+ Vector   11  Occ=2.000000D+00  E=-4.342019D-01
               MO Center= -6.0D-01, -4.1D-01,  4.1D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.276153   1 C  pz                9      0.212662   1 C  pz        
-    19     -0.158824   3 H  s         
+     5      0.276174   1 C  pz                9      0.212675   1 C  pz        
+    19     -0.158836   3 H  s                20     -0.142543   3 H  s         
+    28      0.142199   6 C  py               21      0.129302   4 H  s         
+    14      0.119981   2 C  pz               13      0.113168   2 C  py        
+    12      0.109780   2 C  px               22      0.102814   4 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.787272D-01
+ Vector   12  Occ=2.000000D+00  E=-3.787286D-01
               MO Center= -4.5D-01, -5.1D-01,  2.6D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.210523   1 C  py               23     -0.199774   5 H  s         
-    24     -0.194627   5 H  s                27     -0.185738   6 C  px        
-    43      0.182372  10 C  py                8      0.176422   1 C  py        
-    13     -0.176951   2 C  py        
+     4      0.210566   1 C  py               23     -0.199785   5 H  s         
+    24     -0.194634   5 H  s                27     -0.185723   6 C  px        
+    43      0.182371  10 C  py                8      0.176457   1 C  py        
+    13     -0.176957   2 C  py                5     -0.148568   1 C  pz        
+    21      0.138252   4 H  s                22      0.137931   4 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.705680D-01
+ Vector   13  Occ=2.000000D+00  E=-3.705783D-01
               MO Center=  2.5D-01,  3.5D-01, -1.8D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.254054  10 C  px               28     -0.205492   6 C  py        
-    46      0.198184  10 C  px                4      0.182846   1 C  py        
-    51      0.171376  12 H  s                49     -0.160125  11 H  s         
-    52      0.159022  12 H  s         
+    42      0.254074  10 C  px               28     -0.205479   6 C  py        
+    46      0.198207  10 C  px                4      0.182853   1 C  py        
+    51      0.171392  12 H  s                49     -0.160145  11 H  s         
+    52      0.159035  12 H  s                34      0.144729   7 H  s         
+    50     -0.144713  11 H  s                 8      0.142540   1 C  py        
 
- Vector   14  Occ=2.000000D+00  E=-3.506645D-01
-              MO Center= -9.5D-02,  9.0D-02, -2.0D-01, r^2= 3.1D+00
+ Vector   14  Occ=2.000000D+00  E=-3.506702D-01
+              MO Center= -9.6D-02,  9.0D-02, -2.0D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.236489   9 H  s                 5      0.163263   1 C  pz        
-    42     -0.163609  10 C  px                3     -0.158854   1 C  px        
-    38      0.156239   9 H  s                14     -0.152539   2 C  pz        
+    39      0.236664   9 H  s                 5      0.163432   1 C  pz        
+    42     -0.163513  10 C  px                3     -0.158563   1 C  px        
+    38      0.156337   9 H  s                14     -0.152625   2 C  pz        
+    18     -0.149258   2 C  pz               22      0.142640   4 H  s         
+     9      0.140621   1 C  pz               12      0.135219   2 C  px        
 
- Vector   15  Occ=2.000000D+00  E=-3.494313D-01
+ Vector   15  Occ=2.000000D+00  E=-3.494292D-01
               MO Center=  5.4D-01, -3.6D-01,  1.1D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.192055   8 H  s                13     -0.190847   2 C  py        
-     3      0.182954   1 C  px               36      0.180719   8 H  s         
-    27      0.178709   6 C  px               12     -0.164445   2 C  px        
-    43      0.162013  10 C  py        
+    37      0.192230   8 H  s                13     -0.190677   2 C  py        
+     3      0.183207   1 C  px               36      0.180874   8 H  s         
+    27      0.178897   6 C  px               12     -0.164646   2 C  px        
+    43      0.161932  10 C  py               29     -0.147147   6 C  pz        
+    34     -0.146795   7 H  s                 7      0.140073   1 C  px        
 
- Vector   16  Occ=2.000000D+00  E=-1.574809D-01
+ Vector   16  Occ=2.000000D+00  E=-1.574857D-01
               MO Center=  7.2D-01,  9.3D-02, -1.5D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.418557  10 C  pz               33      0.391824   6 C  pz        
-    44     -0.302890  10 C  pz               29      0.286873   6 C  pz        
-    32      0.241513   6 C  py               28      0.205985   6 C  py        
-    18      0.177627   2 C  pz               39      0.176155   9 H  s         
+    48     -0.418597  10 C  pz               33      0.391786   6 C  pz        
+    44     -0.302923  10 C  pz               29      0.286850   6 C  pz        
+    32      0.241506   6 C  py               28      0.205985   6 C  py        
+    18      0.177654   2 C  pz               39      0.176083   9 H  s         
+    14      0.136127   2 C  pz               45      0.113687  10 C  s         
 
- Vector   17  Occ=0.000000D+00  E=-4.756836D-02
+ Vector   17  Occ=0.000000D+00  E=-4.757045D-02
               MO Center=  3.5D-01,  2.9D-01, -9.6D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.896100   9 H  s                48      0.413846  10 C  pz        
-    45     -0.370256  10 C  s                38      0.270259   9 H  s         
-    44      0.268540  10 C  pz               30     -0.193914   6 C  s         
-    18      0.182948   2 C  pz               33      0.159857   6 C  pz        
-    20      0.156976   3 H  s                15     -0.154605   2 C  s         
+    39      0.896080   9 H  s                48      0.413821  10 C  pz        
+    45     -0.370288  10 C  s                38      0.270262   9 H  s         
+    44      0.268532  10 C  pz               30     -0.193946   6 C  s         
+    18      0.182868   2 C  pz               33      0.159959   6 C  pz        
+    20      0.156943   3 H  s                15     -0.154588   2 C  s         
 
- Vector   18  Occ=0.000000D+00  E= 3.166371D-02
+ Vector   18  Occ=0.000000D+00  E= 3.166942D-02
               MO Center=  3.4D-01, -2.4D-01, -1.4D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.748601   2 C  pz               39      0.429732   9 H  s         
-    20      0.424745   3 H  s                33     -0.426772   6 C  pz        
-    14      0.385210   2 C  pz               15     -0.290070   2 C  s         
-    45      0.287418  10 C  s                30      0.276526   6 C  s         
-    32     -0.248050   6 C  py               48     -0.236530  10 C  pz        
+    18      0.748637   2 C  pz               39      0.429890   9 H  s         
+    20      0.424777   3 H  s                33     -0.426776   6 C  pz        
+    14      0.385213   2 C  pz               15     -0.290126   2 C  s         
+    45      0.287390  10 C  s                30      0.276475   6 C  s         
+    32     -0.248050   6 C  py               48     -0.236434  10 C  pz        
 
- Vector   19  Occ=0.000000D+00  E= 1.326409D-01
+ Vector   19  Occ=0.000000D+00  E= 1.326382D-01
               MO Center= -3.8D-01, -1.2D-01,  2.2D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.543562   1 C  s                22     -0.877548   4 H  s         
-    24     -0.867317   5 H  s                52     -0.754957  12 H  s         
-    45      0.685101  10 C  s                37     -0.619765   8 H  s         
-    20     -0.559086   3 H  s                30      0.531045   6 C  s         
-    47      0.504977  10 C  py               50     -0.474771  11 H  s         
+     6      1.543430   1 C  s                22     -0.877575   4 H  s         
+    24     -0.867193   5 H  s                52     -0.755102  12 H  s         
+    45      0.685303  10 C  s                37     -0.619694   8 H  s         
+    20     -0.559006   3 H  s                30      0.530939   6 C  s         
+    47      0.505068  10 C  py               50     -0.474937  11 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.648484D-01
-              MO Center= -6.8D-01,  4.3D-01,  1.5D-01, r^2= 5.0D+00
+ Vector   20  Occ=0.000000D+00  E= 1.648397D-01
+              MO Center= -6.8D-01,  4.4D-01,  1.5D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.027704   4 H  s                50      0.994699  11 H  s         
-    52     -0.805408  12 H  s                 7      0.782241   1 C  px        
-    46      0.777709  10 C  px               24     -0.773556   5 H  s         
-     8     -0.499091   1 C  py               47     -0.297862  10 C  py        
-    15     -0.271992   2 C  s                31      0.269020   6 C  px        
+    22      1.027288   4 H  s                50      0.995016  11 H  s         
+    52     -0.805643  12 H  s                 7      0.782199   1 C  px        
+    46      0.777940  10 C  px               24     -0.773191   5 H  s         
+     8     -0.498723   1 C  py               47     -0.297850  10 C  py        
+    15     -0.272114   2 C  s                31      0.269112   6 C  px        
 
- Vector   21  Occ=0.000000D+00  E= 1.707038D-01
-              MO Center=  5.5D-02, -5.6D-01,  4.3D-01, r^2= 5.2D+00
+ Vector   21  Occ=0.000000D+00  E= 1.707046D-01
+              MO Center=  5.4D-02, -5.6D-01,  4.4D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.950360   5 H  s                 8      0.923813   1 C  py        
-    35      0.883563   7 H  s                37     -0.799848   8 H  s         
-    22     -0.637992   4 H  s                32      0.570822   6 C  py        
-    52     -0.480786  12 H  s                33     -0.413752   6 C  pz        
-    50      0.377233  11 H  s                15     -0.372859   2 C  s         
+    24      0.950742   5 H  s                 8      0.924042   1 C  py        
+    35      0.883502   7 H  s                37     -0.799599   8 H  s         
+    22     -0.638427   4 H  s                32      0.570758   6 C  py        
+    52     -0.480508  12 H  s                33     -0.413730   6 C  pz        
+    50      0.376973  11 H  s                15     -0.372718   2 C  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.836366D-01
+ Vector   22  Occ=0.000000D+00  E= 1.836309D-01
               MO Center= -5.6D-01,  4.7D-02, -2.4D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.793843   1 C  s                20     -1.157087   3 H  s         
-    45     -1.089417  10 C  s                50      0.921265  11 H  s         
-    52      0.683032  12 H  s                22     -0.568272   4 H  s         
-    15     -0.533186   2 C  s                47     -0.522544  10 C  py        
-    30     -0.505369   6 C  s                24     -0.465818   5 H  s         
+     6      1.793877   1 C  s                20     -1.156794   3 H  s         
+    45     -1.089967  10 C  s                50      0.921465  11 H  s         
+    52      0.683396  12 H  s                22     -0.568648   4 H  s         
+    15     -0.532846   2 C  s                47     -0.522531  10 C  py        
+    30     -0.504894   6 C  s                24     -0.465976   5 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.058245D-01
+ Vector   23  Occ=0.000000D+00  E= 2.058213D-01
               MO Center= -7.2D-01, -8.9D-02, -2.1D-01, r^2= 5.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.394381  10 C  s                20     -1.264578   3 H  s         
-     9     -1.107500   1 C  pz               15     -0.801929   2 C  s         
-    52     -0.723992  12 H  s                22      0.718256   4 H  s         
-    50     -0.714483  11 H  s                24      0.657884   5 H  s         
-    18      0.461502   2 C  pz               30     -0.355522   6 C  s         
+    45      1.394367  10 C  s                20     -1.264685   3 H  s         
+     9     -1.107373   1 C  pz               15     -0.802276   2 C  s         
+    52     -0.723902  12 H  s                22      0.717869   4 H  s         
+    50     -0.714327  11 H  s                24      0.657464   5 H  s         
+    18      0.461607   2 C  pz               30     -0.356612   6 C  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.116606D-01
+ Vector   24  Occ=0.000000D+00  E= 2.116651D-01
               MO Center=  8.3D-01, -5.1D-01,  4.1D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.880404   6 C  s                37     -1.118893   8 H  s         
-    35     -1.078044   7 H  s                45     -0.853814  10 C  s         
-    20     -0.618771   3 H  s                 9     -0.609127   1 C  pz        
-    24      0.568134   5 H  s                52      0.517568  12 H  s         
-    22      0.474894   4 H  s                50      0.437497  11 H  s         
+    30      1.880350   6 C  s                37     -1.118904   8 H  s         
+    35     -1.077949   7 H  s                45     -0.852951  10 C  s         
+    20     -0.619254   3 H  s                 9     -0.609587   1 C  pz        
+    24      0.568498   5 H  s                52      0.517033  12 H  s         
+    22      0.475230   4 H  s                50      0.436959  11 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.514491D-01
+ Vector   25  Occ=0.000000D+00  E= 2.514449D-01
               MO Center=  2.3D-01,  2.1D-01,  2.3D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.035680  11 H  s                46      1.007411  10 C  px        
-    52     -0.996221  12 H  s                15      0.986132   2 C  s         
-    37      0.829763   8 H  s                 7     -0.799353   1 C  px        
-    35     -0.798924   7 H  s                24      0.766610   5 H  s         
-    32     -0.672298   6 C  py               22     -0.608874   4 H  s         
+    50      1.035508  11 H  s                46      1.007347  10 C  px        
+    52     -0.996162  12 H  s                15      0.986745   2 C  s         
+    37      0.829805   8 H  s                 7     -0.799641   1 C  px        
+    35     -0.798738   7 H  s                24      0.766593   5 H  s         
+    32     -0.672219   6 C  py               22     -0.608768   4 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.592351D-01
+ Vector   26  Occ=0.000000D+00  E= 2.592359D-01
               MO Center= -1.4D-01, -4.2D-01,  3.0D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.694339   2 C  s                 6     -1.098006   1 C  s         
-    35      0.982739   7 H  s                 7     -0.844658   1 C  px        
-     8     -0.838111   1 C  py               45     -0.838639  10 C  s         
-    30     -0.795361   6 C  s                47      0.711806  10 C  py        
-    31      0.701028   6 C  px               16     -0.667952   2 C  px        
+    15      2.694155   2 C  s                 6     -1.097759   1 C  s         
+    35      0.982996   7 H  s                 7     -0.844395   1 C  px        
+     8     -0.838178   1 C  py               45     -0.838719  10 C  s         
+    30     -0.795403   6 C  s                47      0.711979  10 C  py        
+    31      0.700955   6 C  px               16     -0.667831   2 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.682512D-01
+ Vector   27  Occ=0.000000D+00  E= 3.682482D-01
               MO Center=  3.7D-01,  3.1D-01, -3.6D-02, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.945147   2 C  s                16      1.894061   2 C  px        
-    45     -1.750696  10 C  s                17      1.703206   2 C  py        
-    47      1.704314  10 C  py               32     -1.417341   6 C  py        
-     7      1.111265   1 C  px               30     -1.093892   6 C  s         
-     6      0.964737   1 C  s                35     -0.870319   7 H  s         
+    15      1.944850   2 C  s                16      1.893864   2 C  px        
+    45     -1.750752  10 C  s                17      1.703473   2 C  py        
+    47      1.704405  10 C  py               32     -1.417299   6 C  py        
+     7      1.111348   1 C  px               30     -1.093610   6 C  s         
+     6      0.964781   1 C  s                35     -0.870393   7 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.229023D-01
+ Vector   28  Occ=0.000000D+00  E= 4.229081D-01
               MO Center=  8.0D-01, -2.2D-01,  1.4D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.304255   6 C  s                31     -2.261962   6 C  px        
-    17      2.171048   2 C  py               16     -2.042776   2 C  px        
-    47      1.263583  10 C  py               45     -1.145594  10 C  s         
-    15     -1.084447   2 C  s                46      0.852892  10 C  px        
-     8     -0.833581   1 C  py               52     -0.834870  12 H  s         
+    30      2.304466   6 C  s                31     -2.262073   6 C  px        
+    17      2.170834   2 C  py               16     -2.043025   2 C  px        
+    47      1.263320  10 C  py               45     -1.145320  10 C  s         
+    15     -1.084922   2 C  s                46      0.852923  10 C  px        
+     8     -0.833602   1 C  py               52     -0.834857  12 H  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.463908D-01
+ Vector   29  Occ=0.000000D+00  E= 6.463842D-01
               MO Center= -4.8D-01, -9.5D-02, -2.0D-03, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.628070   1 C  py                4     -0.465656   1 C  py        
-    46     -0.420112  10 C  px               23      0.394687   5 H  s         
-    27     -0.362997   6 C  px               43      0.356688  10 C  py        
-    21     -0.339663   4 H  s                42      0.338527  10 C  px        
-    31      0.314157   6 C  px               47     -0.314049  10 C  py        
+     8      0.628083   1 C  py                4     -0.465678   1 C  py        
+    46     -0.420241  10 C  px               23      0.394678   5 H  s         
+    27     -0.362935   6 C  px               43      0.356719  10 C  py        
+    21     -0.339631   4 H  s                42      0.338581  10 C  px        
+    31      0.314105   6 C  px               47     -0.314107  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.719460D-01
+              MO Center= -3.8D-01, -4.0D-01, -4.1D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.850209   1 C  px                3     -0.616300   1 C  px        
+    32     -0.550184   6 C  py               46     -0.548988  10 C  px        
+     9     -0.534566   1 C  pz               16      0.425831   2 C  px        
+    47      0.394031  10 C  py               39      0.385152   9 H  s         
+    28      0.343904   6 C  py               42      0.314651  10 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.111055D-01
+              MO Center= -5.9D-01, -3.4D-01,  2.1D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.753408   1 C  px                9      0.641752   1 C  pz        
+     8      0.625124   1 C  py               15     -0.521333   2 C  s         
+     3     -0.474845   1 C  px               19      0.402118   3 H  s         
+    16      0.397381   2 C  px               14     -0.373879   2 C  pz        
+    44     -0.368551  10 C  pz                4     -0.359642   1 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.437051D-01
+              MO Center=  1.5D-01,  2.7D-01, -2.5D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.892361   9 H  s                47      0.795969  10 C  py        
+    16     -0.531851   2 C  px               18      0.514258   2 C  pz        
+    43     -0.493210  10 C  py               14     -0.481556   2 C  pz        
+     7     -0.461595   1 C  px               31      0.414761   6 C  px        
+    15      0.408186   2 C  s                38     -0.407033   9 H  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.706253D-01
+              MO Center=  1.6D-01,  4.8D-01, -2.5D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.777932  10 C  pz               44      0.750165  10 C  pz        
+     9      0.732135   1 C  pz               39     -0.700992   9 H  s         
+    38      0.438947   9 H  s                18     -0.412692   2 C  pz        
+    36      0.318163   8 H  s                19      0.311091   3 H  s         
+     5     -0.283205   1 C  pz               31     -0.264098   6 C  px        
+
+ Vector   34  Occ=0.000000D+00  E= 7.939370D-01
+              MO Center=  5.0D-01,  3.3D-02, -3.7D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.765466   1 C  pz               16     -0.608995   2 C  px        
+    18     -0.581936   2 C  pz               48      0.542665  10 C  pz        
+    28      0.537303   6 C  py               32     -0.505867   6 C  py        
+    44     -0.457785  10 C  pz               29      0.413061   6 C  pz        
+    30      0.381099   6 C  s                51      0.316416  12 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.018079D-01
+              MO Center=  8.8D-01, -6.9D-02, -6.2D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.003221   6 C  pz               18     -0.891754   2 C  pz        
+    29     -0.754896   6 C  pz               47      0.606647  10 C  py        
+    48      0.577063  10 C  pz               15      0.410182   2 C  s         
+    14      0.407131   2 C  pz               44     -0.364953  10 C  pz        
+    43     -0.334577  10 C  py               16     -0.314808   2 C  px        
+
+ Vector   36  Occ=0.000000D+00  E= 8.497455D-01
+              MO Center=  3.7D-01,  1.6D-01,  2.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.067296   2 C  py               47      0.966911  10 C  py        
+    18     -0.649045   2 C  pz               13     -0.608584   2 C  py        
+    34      0.479489   7 H  s                 7      0.462357   1 C  px        
+    31     -0.425860   6 C  px               49     -0.385106  11 H  s         
+    51     -0.381574  12 H  s                43     -0.377219  10 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.628782D-01
+              MO Center=  3.1D-01, -3.7D-01,  2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.161273   2 C  px                7      0.744538   1 C  px        
+    31      0.735959   6 C  px               12     -0.730776   2 C  px        
+    36     -0.463499   8 H  s                27     -0.456518   6 C  px        
+    18     -0.439592   2 C  pz                8      0.424012   1 C  py        
+    33      0.375871   6 C  pz               32     -0.320509   6 C  py        
+
+ Vector   38  Occ=0.000000D+00  E= 9.234975D-01
+              MO Center= -3.0D-01, -1.3D-01, -1.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.755813   2 C  py                8     -1.351388   1 C  py        
+    45     -0.933945  10 C  s                30      0.907290   6 C  s         
+    22      0.755234   4 H  s                 7      0.675786   1 C  px        
+    50      0.583032  11 H  s                 4      0.569854   1 C  py        
+    39     -0.566491   9 H  s                32     -0.488596   6 C  py        
+
+ Vector   39  Occ=0.000000D+00  E= 9.535847D-01
+              MO Center= -8.7D-02, -2.4D-01, -1.5D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.432205   2 C  px                8      1.107079   1 C  py        
+    30     -1.078400   6 C  s                17     -0.915583   2 C  py        
+    46     -0.774173  10 C  px               24      0.750235   5 H  s         
+    45      0.716028  10 C  s                 7     -0.648490   1 C  px        
+    39     -0.607129   9 H  s                22     -0.538028   4 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 1.004443D+00
+              MO Center=  2.6D-02,  2.0D-01, -1.1D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.353424  10 C  px                9     -1.043137   1 C  pz        
+    52     -0.985565  12 H  s                16     -0.871376   2 C  px        
+    50      0.801605  11 H  s                20     -0.781556   3 H  s         
+     6     -0.718907   1 C  s                37     -0.683690   8 H  s         
+    18      0.670352   2 C  pz               42     -0.672304  10 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.047181D+00
+              MO Center= -5.0D-01, -6.2D-02, -2.6D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.141692  10 C  px               20      1.052319   3 H  s         
+    50      0.955928  11 H  s                16     -0.799505   2 C  px        
+    19     -0.693743   3 H  s                32      0.697069   6 C  py        
+     6     -0.681561   1 C  s                17     -0.631951   2 C  py        
+     9      0.610706   1 C  pz               52     -0.563898  12 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.068084D+00
+              MO Center=  3.2D-02, -3.6D-01,  3.3D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.280388   6 C  py               35      1.128983   7 H  s         
+    22      1.030869   4 H  s                37     -0.988461   8 H  s         
+    31      0.739961   6 C  px               46     -0.678597  10 C  px        
+    17     -0.653610   2 C  py                8     -0.621165   1 C  py        
+    50     -0.623329  11 H  s                21     -0.593532   4 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.086766D+00
+              MO Center= -3.2D-01, -2.9D-01,  9.6D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      0.852121  10 C  px               37      0.829453   8 H  s         
+    21     -0.735620   4 H  s                22      0.655585   4 H  s         
+    20     -0.648746   3 H  s                35     -0.622771   7 H  s         
+    31     -0.551868   6 C  px               52     -0.552653  12 H  s         
+    33      0.541068   6 C  pz               18     -0.527862   2 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.092099D+00
+              MO Center= -7.9D-01, -9.6D-01,  3.9D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.996438   5 H  s                24     -0.925474   5 H  s         
+    32     -0.724877   6 C  py               46      0.485473  10 C  px        
+    31     -0.479697   6 C  px               18      0.441386   2 C  pz        
+    16      0.436964   2 C  px               21     -0.438539   4 H  s         
+    30     -0.431880   6 C  s                20      0.349678   3 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.135706D+00
+              MO Center=  1.0D+00,  7.5D-01, -1.1D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.403089   2 C  py               47      1.352336  10 C  py        
+    52     -1.003495  12 H  s                31     -0.894258   6 C  px        
+    37      0.804862   8 H  s                51      0.808537  12 H  s         
+    50     -0.740460  11 H  s                35      0.698076   7 H  s         
+    32      0.678461   6 C  py               36     -0.575844   8 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.149208D+00
+              MO Center= -4.5D-01, -2.7D-01,  1.7D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.844416   2 C  px               17      0.833021   2 C  py        
+    24      0.835634   5 H  s                 7      0.828228   1 C  px        
+    22      0.683828   4 H  s                 9     -0.611456   1 C  pz        
+    35     -0.570989   7 H  s                47      0.572806  10 C  py        
+    50     -0.526527  11 H  s                15      0.522800   2 C  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.220786D+00
+              MO Center=  1.2D-01,  2.2D-01, -9.2D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.582589   2 C  px               17     -2.047649   2 C  py        
+    30     -1.866926   6 C  s                46     -1.499051  10 C  px        
+    31      1.392602   6 C  px               45      1.155167  10 C  s         
+    18      0.818536   2 C  pz               49     -0.646142  11 H  s         
+    34      0.621139   7 H  s                 6      0.574739   1 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.470344D+00
+              MO Center=  2.8D-01, -3.6D-01, -2.0D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.833944   2 C  px               17      2.306388   2 C  py        
+    45     -1.804790  10 C  s                32     -1.539669   6 C  py        
+     6      1.456027   1 C  s                46     -0.976761  10 C  px        
+    30     -0.887652   6 C  s                31     -0.891618   6 C  px        
+    18     -0.860643   2 C  pz                7      0.838606   1 C  px        
+
+ Vector   49  Occ=0.000000D+00  E= 1.504320D+00
+              MO Center=  5.3D-01, -1.5D-01,  5.6D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.215171   6 C  s                 6      1.597960   1 C  s         
+    26     -1.237384   6 C  s                18     -0.987230   2 C  pz        
+    41     -0.935139  10 C  s                45      0.840287  10 C  s         
+    17      0.779808   2 C  py               35     -0.728536   7 H  s         
+     2     -0.647283   1 C  s                33      0.515276   6 C  pz        
+
+ Vector   50  Occ=0.000000D+00  E= 1.664724D+00
+              MO Center=  5.5D-01,  6.0D-01, -2.1D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      3.736565  10 C  s                30     -2.629748   6 C  s         
+    17     -1.739115   2 C  py               41     -1.566347  10 C  s         
+    26      1.142961   6 C  s                16      0.839622   2 C  px        
+    15     -0.759558   2 C  s                47     -0.720579  10 C  py        
+    31      0.606694   6 C  px               48      0.550344  10 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.881781D+00
+              MO Center= -3.2D-01, -3.7D-01,  6.0D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.113487   1 C  s                30     -2.834873   6 C  s         
+    16      2.654887   2 C  px               45     -2.516079  10 C  s         
+    15      2.281981   2 C  s                 2     -1.569358   1 C  s         
+    17      1.406559   2 C  py               32     -1.081501   6 C  py        
+    26      0.822013   6 C  s                11     -0.772718   2 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.091656D+00
+              MO Center= -1.9D-01, -2.9D-01, -9.9D-02, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.223637   2 C  s                 6     -3.210272   1 C  s         
+    30     -2.059506   6 C  s                11     -1.832637   2 C  s         
+    45     -1.198003  10 C  s                 2      1.167216   1 C  s         
+     7     -0.671686   1 C  px               32     -0.591267   6 C  py        
+    38     -0.512864   9 H  s                31      0.508314   6 C  px        
 
 
  center of mass
  --------------
- x =   0.10325040 y =  -0.12752050 z =   0.04833659
+ x =   0.10325323 y =  -0.12752491 z =   0.04832519
 
  moments of inertia (a.u.)
  ------------------
-         192.138641574161         -16.806088203650          -6.461768423726
-         -16.806088203650         222.640386902336          46.337340042917
-          -6.461768423726          46.337340042917         356.410414490328
+         192.137856542206         -16.806475795529          -6.462038550173
+         -16.806475795529         222.639947763627          46.337132698390
+          -6.462038550173          46.337132698390         356.409385193726
 
      Multipole analysis of the density
      ---------------------------------
@@ -26533,19 +41260,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.401060     -1.494069     -1.494069      2.587079
-     1   0 1 0     -0.018197      2.190923      2.190923     -4.400043
-     1   0 0 1     -0.109541     -0.662673     -0.662673      1.215806
+     1   1 0 0     -0.400637     -1.493894     -1.493894      2.587151
+     1   0 1 0     -0.019007      2.190574      2.190574     -4.400156
+     1   0 0 1     -0.109462     -0.662488     -0.662488      1.215515
 
-     2   2 0 0    -19.904361    -72.792303    -72.792303    125.680246
-     2   1 1 0      1.050642     -5.362569     -5.362569     11.775781
-     2   1 0 1     -0.543898     -1.959783     -1.959783      3.375668
-     2   0 2 0    -20.445578    -62.774140    -62.774140    105.102701
-     2   0 1 1      0.387472     14.380530     14.380530    -28.373588
-     2   0 0 2    -20.527735    -21.837607    -21.837607     23.147479
+     2   2 0 0    -19.903325    -72.791626    -72.791626    125.679928
+     2   1 1 0      1.050023     -5.362976     -5.362976     11.775975
+     2   1 0 1     -0.543936     -1.959859     -1.959859      3.375783
+     2   0 2 0    -20.446325    -62.774292    -62.774292    105.102258
+     2   0 1 1      0.388043     14.380703     14.380703    -28.373363
+     2   0 0 2    -20.527284    -21.837316    -21.837316     23.147348
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -26566,28 +41354,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.333519  -1.424519   0.296297    0.000327  -0.000464  -0.006873
-   2 C       0.199642  -0.101053   0.100170   -0.011438   0.044212  -0.008591
-   3 H      -2.859728  -2.207124  -1.515351    0.003603   0.003116   0.008500
-   4 H      -3.820680  -0.142040   0.869639    0.004883  -0.007117  -0.002779
-   5 H      -2.258513  -2.959332   1.641606   -0.002232   0.006485  -0.005927
-   6 C       2.400734  -1.352218   0.596159   -0.018005   0.010383  -0.025062
-   7 H       2.431514  -2.895734   1.893352    0.000895   0.020001   0.005441
-   8 H       4.153973  -0.306055   0.435688   -0.002613  -0.000080  -0.000728
-   9 H       0.859165  -0.151709  -2.633077    0.022363  -0.049738  -0.024716
-  10 C       0.267518   2.421779  -0.743248   -0.008412  -0.026624   0.045611
-  11 H      -1.234782   3.682815  -0.181401    0.011933  -0.000207   0.016981
-  12 H       2.109878   3.315203  -0.790914   -0.001303   0.000033  -0.001857
+   1 C      -2.333516  -1.424524   0.296286    0.000323  -0.000465  -0.006872
+   2 C       0.199650  -0.101075   0.100130   -0.011445   0.044220  -0.008589
+   3 H      -2.859727  -2.207122  -1.515356    0.003607   0.003117   0.008500
+   4 H      -3.820672  -0.142033   0.869644    0.004883  -0.007118  -0.002779
+   5 H      -2.258503  -2.959328   1.641603   -0.002230   0.006482  -0.005925
+   6 C       2.400736  -1.352208   0.596158   -0.017999   0.010375  -0.025069
+   7 H       2.431501  -2.895712   1.893355    0.000894   0.019999   0.005452
+   8 H       4.153956  -0.306051   0.435691   -0.002614  -0.000081  -0.000726
+   9 H       0.859153  -0.151710  -2.633052    0.022357  -0.049726  -0.024725
+  10 C       0.267520   2.421774  -0.743256   -0.008404  -0.026612   0.045625
+  11 H      -1.234779   3.682813  -0.181371    0.011938  -0.000217   0.016967
+  12 H       2.109883   3.315190  -0.790916   -0.001310   0.000026  -0.001860
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     6
- neb: final energy  -156.19115798894660     
+ neb: final energy  -156.19115843704719     
  neb: running bead                     7
 
                                  NWChem DFT Module
@@ -26597,6 +41385,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -26613,9 +41411,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -26644,7 +41442,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -26656,313 +41454,573 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    174.0
-   Time prior to 1st pass:    174.0
+   Time after variat. SCF:     30.9
+   Time prior to 1st pass:     30.9
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215829
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.956D+05 #integrals = 8.922D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1151002
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2521333244 -2.78D+02  7.65D-04  8.66D-04   174.5
- d= 0,ls=0.0,diis     2   -156.2523225388 -1.89D-04  2.05D-04  3.35D-05   174.8
- d= 0,ls=0.0,diis     3   -156.2523174036  5.14D-06  1.49D-04  7.90D-05   175.1
- d= 0,ls=0.0,diis     4   -156.2523277167 -1.03D-05  3.15D-05  1.41D-06   175.4
- d= 0,ls=0.0,diis     5   -156.2523279314 -2.15D-07  7.56D-06  1.93D-07   175.7
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2523279555 -2.41D-08  2.19D-06  8.70D-09   176.0
- d= 0,ls=0.0,diis     7   -156.2523279567 -1.21D-09  1.63D-06  1.45D-09   176.3
+ d= 0,ls=0.0,diis     1   -156.2521315005 -2.78D+02  7.65D-04  8.67D-04    31.0
+ d= 0,ls=0.0,diis     2   -156.2523207671 -1.89D-04  2.09D-04  3.50D-05    31.0
+ d= 0,ls=0.0,diis     3   -156.2523152627  5.50D-06  1.52D-04  8.31D-05    31.0
+ d= 0,ls=0.0,diis     4   -156.2523261357 -1.09D-05  3.15D-05  1.40D-06    31.1
+ d= 0,ls=0.0,diis     5   -156.2523263480 -2.12D-07  7.67D-06  1.99D-07    31.1
 
 
-         Total DFT energy =     -156.252327956742
-      One electron energy =     -448.394090370565
-           Coulomb energy =      195.435055754782
-    Exchange-Corr. energy =      -24.570685614909
- Nuclear repulsion energy =      121.277392273950
+         Total DFT energy =     -156.252326348044
+      One electron energy =     -448.393584804053
+           Coulomb energy =      195.434426272996
+    Exchange-Corr. energy =      -24.570639171757
+ Nuclear repulsion energy =      121.277471354770
 
- Numeric. integr. density =       32.000024480673
+ Numeric. integr. density =       32.000024488052
 
-     Total iterative time =      2.3s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.007777D+01
+ Vector    1  Occ=2.000000D+00  E=-1.013774D+01
+              MO Center=  1.6D-01,  1.2D+00, -4.6D-01, r^2= 1.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.963966  10 C  s                10     -0.206824   2 C  s         
+    41      0.107480  10 C  s                45     -0.085646  10 C  s         
+    15      0.034317   2 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.013648D+01
+              MO Center=  1.2D-01, -3.0D-02,  6.3D-02, r^2= 1.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.964230   2 C  s                40      0.207020  10 C  s         
+    11      0.110321   2 C  s                15     -0.097739   2 C  s         
+    30      0.032056   6 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011451D+01
+              MO Center= -1.2D+00, -7.8D-01,  1.6D-01, r^2= 3.0D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.986122   1 C  s                 2      0.112727   1 C  s         
+     6     -0.095849   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.007776D+01
               MO Center=  1.3D+00, -7.1D-01,  4.0D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985496   6 C  s         
+    25      0.985496   6 C  s                26      0.107175   6 C  s         
+    30     -0.082458   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.308622D-01
+ Vector    5  Occ=2.000000D+00  E=-8.308689D-01
               MO Center=  1.0D-01,  4.8D-02, -6.2D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.394595   2 C  s                45      0.234619  10 C  s         
-     6      0.188713   1 C  s                10     -0.170220   2 C  s         
-    11      0.167618   2 C  s         
+    15      0.394598   2 C  s                45      0.234623  10 C  s         
+     6      0.188719   1 C  s                10     -0.170220   2 C  s         
+    11      0.167618   2 C  s                30      0.142463   6 C  s         
+    41      0.113281  10 C  s                40     -0.112380  10 C  s         
+    26      0.095710   6 C  s                 2      0.089133   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.009492D-01
+ Vector    6  Occ=2.000000D+00  E=-7.009562D-01
               MO Center= -7.4D-01, -3.1D-01,  3.1D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.552748   1 C  s                45     -0.306477  10 C  s         
-     1     -0.182089   1 C  s                 2      0.172537   1 C  s         
+     6      0.552747   1 C  s                45     -0.306490  10 C  s         
+     1     -0.182087   1 C  s                 2      0.172537   1 C  s         
+    12     -0.119622   2 C  px               23      0.109349   5 H  s         
+    13     -0.107289   2 C  py               19      0.106451   3 H  s         
+    40      0.105434  10 C  s                21      0.104367   4 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.688190D-01
+ Vector    7  Occ=2.000000D+00  E=-6.688187D-01
               MO Center=  6.1D-01, -4.6D-02,  1.5D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.416445   6 C  s                45     -0.362483  10 C  s         
-    26      0.174719   6 C  s                25     -0.169034   6 C  s         
+    30      0.416432   6 C  s                45     -0.362476  10 C  s         
+    26      0.174721   6 C  s                25     -0.169035   6 C  s         
+    12      0.145972   2 C  px               13     -0.143662   2 C  py        
+    40      0.121311  10 C  s                41     -0.120248  10 C  s         
+     6     -0.115729   1 C  s                34      0.105423   7 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.282261D-01
+ Vector    8  Occ=2.000000D+00  E=-5.282292D-01
               MO Center=  2.8D-01,  2.9D-01,  3.0D-03, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.459016   2 C  s                45     -0.289048  10 C  s         
-    30     -0.262177   6 C  s                43     -0.218854  10 C  py        
-     6     -0.173249   1 C  s         
+    15      0.459005   2 C  s                45     -0.289049  10 C  s         
+    30     -0.262170   6 C  s                43     -0.218864  10 C  py        
+     6     -0.173255   1 C  s                 3      0.125579   1 C  px        
+    51     -0.125834  12 H  s                49     -0.121535  11 H  s         
+    27     -0.119856   6 C  px               10     -0.112367   2 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.722982D-01
+ Vector    9  Occ=2.000000D+00  E=-4.723034D-01
               MO Center= -1.1D-01,  1.7D-01, -1.2D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.185657  10 C  px                3     -0.157959   1 C  px        
-    49     -0.155389  11 H  s         
+    42      0.185657  10 C  px                3     -0.157961   1 C  px        
+    49     -0.155390  11 H  s                12      0.139146   2 C  px        
+    14     -0.133128   2 C  pz               16      0.132646   2 C  px        
+     6      0.129010   1 C  s                46      0.128094  10 C  px        
+    43     -0.126352  10 C  py               19      0.121739   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.501530D-01
+ Vector   10  Occ=2.000000D+00  E=-4.501542D-01
               MO Center=  3.1D-01, -1.5D-01,  1.6D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.224640   6 C  px               30      0.198382   6 C  s         
-     4      0.178713   1 C  py               42     -0.165834  10 C  px        
-    13      0.157656   2 C  py        
+    27      0.224636   6 C  px               30      0.198412   6 C  s         
+     4      0.178716   1 C  py               42     -0.165833  10 C  px        
+    13      0.157660   2 C  py               51     -0.137133  12 H  s         
+    12     -0.135275   2 C  px               36      0.131296   8 H  s         
+    43     -0.130609  10 C  py               23     -0.127204   5 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.292249D-01
+ Vector   11  Occ=2.000000D+00  E=-4.292300D-01
               MO Center= -4.8D-01, -4.2D-01,  7.2D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.230527   1 C  pz                9      0.176503   1 C  pz        
-    28      0.176233   6 C  py               21      0.163438   4 H  s         
+     5      0.230535   1 C  pz                9      0.176511   1 C  pz        
+    28      0.176224   6 C  py               21      0.163437   4 H  s         
+    22      0.138310   4 H  s                19     -0.136520   3 H  s         
+     3     -0.132385   1 C  px               13      0.127178   2 C  py        
+    20     -0.124689   3 H  s                32      0.114171   6 C  py        
 
- Vector   12  Occ=2.000000D+00  E=-3.874408D-01
+ Vector   12  Occ=2.000000D+00  E=-3.874443D-01
               MO Center= -1.5D-01, -3.4D-01, -1.0D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.234410   1 C  pz                9      0.189689   1 C  pz        
-    28     -0.189323   6 C  py               19     -0.164260   3 H  s         
-    20     -0.151944   3 H  s         
+     5      0.234415   1 C  pz                9      0.189692   1 C  pz        
+    28     -0.189322   6 C  py               19     -0.164264   3 H  s         
+    20     -0.151946   3 H  s                12     -0.145327   2 C  px        
+    35      0.142511   7 H  s                34      0.139639   7 H  s         
+    43     -0.136856  10 C  py               49     -0.125362  11 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.732283D-01
+ Vector   13  Occ=2.000000D+00  E=-3.732315D-01
               MO Center= -4.1D-01, -2.1D-01,  1.8D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.276437   1 C  py                8      0.222552   1 C  py        
-    23     -0.199508   5 H  s                42      0.196411  10 C  px        
-    24     -0.187278   5 H  s                21      0.150079   4 H  s         
+     4      0.276451   1 C  py                8      0.222563   1 C  py        
+    23     -0.199507   5 H  s                42      0.196424  10 C  px        
+    24     -0.187274   5 H  s                21      0.150067   4 H  s         
+    51      0.148717  12 H  s                52      0.145693  12 H  s         
+    46      0.143572  10 C  px               22      0.140595   4 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.493545D-01
+ Vector   14  Occ=2.000000D+00  E=-3.493582D-01
               MO Center=  3.2D-01, -1.6D-01,  1.2D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.262077   1 C  px               12     -0.248167   2 C  px        
-    27      0.214395   6 C  px                7      0.204294   1 C  px        
-    37      0.196563   8 H  s                36      0.173844   8 H  s         
-    16     -0.169198   2 C  px               52      0.150655  12 H  s         
+     3      0.262072   1 C  px               12     -0.248164   2 C  px        
+    27      0.214417   6 C  px                7      0.204290   1 C  px        
+    37      0.196568   8 H  s                36      0.173854   8 H  s         
+    16     -0.169199   2 C  px               52      0.150640  12 H  s         
+    31      0.139029   6 C  px               42      0.137777  10 C  px        
 
- Vector   15  Occ=2.000000D+00  E=-3.333586D-01
+ Vector   15  Occ=2.000000D+00  E=-3.333615D-01
               MO Center=  1.3D-01,  1.6D-01, -1.9D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.243659   2 C  py               44      0.211198  10 C  pz        
-    39     -0.206925   9 H  s                48      0.184777  10 C  pz        
-    17      0.177126   2 C  py               29      0.176324   6 C  pz        
+    13      0.243670   2 C  py               44      0.211183  10 C  pz        
+    39     -0.206915   9 H  s                48      0.184763  10 C  pz        
+    17      0.177125   2 C  py               29      0.176332   6 C  pz        
+    33      0.146371   6 C  pz               43     -0.146370  10 C  py        
+    50     -0.144523  11 H  s                42      0.130513  10 C  px        
 
- Vector   16  Occ=2.000000D+00  E=-1.922220D-01
+ Vector   16  Occ=2.000000D+00  E=-1.922212D-01
               MO Center=  6.9D-01, -1.4D-01, -7.2D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.336425   6 C  pz               18      0.295287   2 C  pz        
-    29      0.282294   6 C  pz               48     -0.277130  10 C  pz        
-    39      0.248227   9 H  s                14      0.241381   2 C  pz        
-    32      0.233639   6 C  py               44     -0.228321  10 C  pz        
-    28      0.206585   6 C  py        
+    33      0.336414   6 C  pz               18      0.295305   2 C  pz        
+    29      0.282287   6 C  pz               48     -0.277130  10 C  pz        
+    39      0.248222   9 H  s                14      0.241392   2 C  pz        
+    32      0.233639   6 C  py               44     -0.228316  10 C  pz        
+    28      0.206589   6 C  py               15     -0.117224   2 C  s         
 
- Vector   17  Occ=0.000000D+00  E= 9.137214D-03
+ Vector   17  Occ=0.000000D+00  E= 9.126176D-03
               MO Center=  1.7D-01,  5.5D-01, -1.1D+00, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.031649   9 H  s                45     -0.652180  10 C  s         
-    48      0.545657  10 C  pz               44      0.284227  10 C  pz        
-    50      0.271510  11 H  s                38      0.229407   9 H  s         
-    20      0.211176   3 H  s                 6     -0.204337   1 C  s         
-    15     -0.159895   2 C  s         
+    39      1.031621   9 H  s                45     -0.652213  10 C  s         
+    48      0.545666  10 C  pz               44      0.284236  10 C  pz        
+    50      0.271529  11 H  s                38      0.229409   9 H  s         
+    20      0.211133   3 H  s                 6     -0.204314   1 C  s         
+    15     -0.159872   2 C  s                30     -0.146342   6 C  s         
 
- Vector   18  Occ=0.000000D+00  E= 3.972707D-02
+ Vector   18  Occ=0.000000D+00  E= 3.972646D-02
               MO Center=  4.4D-01, -3.3D-01,  5.5D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.678599   2 C  pz               33     -0.503671   6 C  pz        
-    20      0.395770   3 H  s                14      0.362328   2 C  pz        
-    32     -0.306819   6 C  py               45      0.296173  10 C  s         
-    39      0.262480   9 H  s                30      0.256785   6 C  s         
-    29     -0.248915   6 C  pz               50     -0.242154  11 H  s         
+    18      0.678610   2 C  pz               33     -0.503691   6 C  pz        
+    20      0.395794   3 H  s                14      0.362332   2 C  pz        
+    32     -0.306809   6 C  py               45      0.296119  10 C  s         
+    39      0.262601   9 H  s                30      0.256738   6 C  s         
+    29     -0.248920   6 C  pz               50     -0.242136  11 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.334489D-01
+ Vector   19  Occ=0.000000D+00  E= 1.334483D-01
               MO Center= -1.6D-02, -3.2D-02,  1.7D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.403829   1 C  s                52     -0.936330  12 H  s         
-    24     -0.878890   5 H  s                45      0.737285  10 C  s         
-    22     -0.682796   4 H  s                37     -0.656282   8 H  s         
-    30      0.560030   6 C  s                20     -0.494535   3 H  s         
-    47      0.494817  10 C  py               31      0.463488   6 C  px        
+     6      1.403886   1 C  s                52     -0.936393  12 H  s         
+    24     -0.878860   5 H  s                45      0.737351  10 C  s         
+    22     -0.682888   4 H  s                37     -0.656190   8 H  s         
+    30      0.559904   6 C  s                20     -0.494556   3 H  s         
+    47      0.494844  10 C  py               31      0.463436   6 C  px        
 
- Vector   20  Occ=0.000000D+00  E= 1.632972D-01
+ Vector   20  Occ=0.000000D+00  E= 1.632911D-01
               MO Center= -4.2D-01,  8.3D-01, -3.5D-02, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.203090  11 H  s                22      0.889067   4 H  s         
-    46      0.878170  10 C  px               52     -0.831701  12 H  s         
-     7      0.710470   1 C  px               48     -0.376204  10 C  pz        
-    47     -0.372449  10 C  py               37     -0.351550   8 H  s         
-    24     -0.337705   5 H  s                39     -0.328254   9 H  s         
+    50      1.203027  11 H  s                22      0.889317   4 H  s         
+    46      0.878145  10 C  px               52     -0.831684  12 H  s         
+     7      0.710455   1 C  px               48     -0.376161  10 C  pz        
+    47     -0.372518  10 C  py               37     -0.351300   8 H  s         
+    24     -0.338013   5 H  s                39     -0.328255   9 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.722913D-01
+ Vector   21  Occ=0.000000D+00  E= 1.722927D-01
               MO Center= -1.9D-01, -7.7D-01,  5.6D-01, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.050787   5 H  s                 8      0.969985   1 C  py        
-    35      0.904660   7 H  s                22     -0.872683   4 H  s         
-    37     -0.735573   8 H  s                32      0.593791   6 C  py        
-    33     -0.391786   6 C  pz               52     -0.270905  12 H  s         
-     4      0.261643   1 C  py               47      0.253690  10 C  py        
+    24      1.050716   5 H  s                 8      0.969960   1 C  py        
+    35      0.904676   7 H  s                22     -0.872498   4 H  s         
+    37     -0.735552   8 H  s                32      0.593739   6 C  py        
+    33     -0.391806   6 C  pz               52     -0.271124  12 H  s         
+     4      0.261636   1 C  py               47      0.253472  10 C  py        
 
- Vector   22  Occ=0.000000D+00  E= 1.823392D-01
+ Vector   22  Occ=0.000000D+00  E= 1.823338D-01
               MO Center= -6.8D-01,  2.9D-01, -1.9D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.731686   1 C  s                45     -1.240283  10 C  s         
-    50      1.057626  11 H  s                20     -1.021676   3 H  s         
-    52      0.730270  12 H  s                22     -0.710734   4 H  s         
-    24     -0.572305   5 H  s                47     -0.543142  10 C  py        
-    17      0.305315   2 C  py               48     -0.306810  10 C  pz        
+     6      1.731568   1 C  s                45     -1.240404  10 C  s         
+    50      1.057714  11 H  s                20     -1.021607   3 H  s         
+    52      0.730385  12 H  s                22     -0.710638   4 H  s         
+    24     -0.572368   5 H  s                47     -0.543207  10 C  py        
+    17      0.305318   2 C  py               48     -0.306837  10 C  pz        
 
- Vector   23  Occ=0.000000D+00  E= 2.048421D-01
-              MO Center=  8.1D-01, -1.0D-01,  1.4D-01, r^2= 5.8D+00
+ Vector   23  Occ=0.000000D+00  E= 2.048461D-01
+              MO Center=  8.0D-01, -1.0D-01,  1.4D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.538997   6 C  s                45     -1.355020  10 C  s         
-    37     -1.029698   8 H  s                35     -0.962880   7 H  s         
-    52      0.798249  12 H  s                20      0.752549   3 H  s         
-    15      0.653974   2 C  s                 6     -0.588184   1 C  s         
-    50      0.575751  11 H  s                 9      0.526628   1 C  pz        
+    30      1.537899   6 C  s                45     -1.354948  10 C  s         
+    37     -1.029153   8 H  s                35     -0.962323   7 H  s         
+    52      0.798020  12 H  s                20      0.753985   3 H  s         
+    15      0.654717   2 C  s                 6     -0.588195   1 C  s         
+    50      0.575700  11 H  s                 9      0.527896   1 C  pz        
 
- Vector   24  Occ=0.000000D+00  E= 2.107374D-01
-              MO Center= -6.9D-01, -8.5D-01,  3.0D-02, r^2= 4.8D+00
+ Vector   24  Occ=0.000000D+00  E= 2.107377D-01
+              MO Center= -6.9D-01, -8.5D-01,  3.1D-02, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.319497   3 H  s                 9      1.193329   1 C  pz        
-    30     -1.161544   6 C  s                22     -0.846946   4 H  s         
-    24     -0.810335   5 H  s                37      0.640091   8 H  s         
-    35      0.580833   7 H  s                15      0.502765   2 C  s         
-    18     -0.324293   2 C  pz                5      0.307028   1 C  pz        
+    20      1.318734   3 H  s                 9      1.192767   1 C  pz        
+    30     -1.163155   6 C  s                22     -0.846765   4 H  s         
+    24     -0.810232   5 H  s                37      0.641261   8 H  s         
+    35      0.581752   7 H  s                15      0.502012   2 C  s         
+    18     -0.323890   2 C  pz                5      0.306882   1 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.453386D-01
+ Vector   25  Occ=0.000000D+00  E= 2.453403D-01
               MO Center=  2.6D-01, -1.8D-01,  3.5D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35     -0.985091   7 H  s                24      0.921972   5 H  s         
-    52     -0.898769  12 H  s                46      0.869334  10 C  px        
-    50      0.833497  11 H  s                37      0.812044   8 H  s         
-     7     -0.713999   1 C  px               22     -0.695630   4 H  s         
-    32     -0.639929   6 C  py                6     -0.591284   1 C  s         
+    35     -0.985110   7 H  s                24      0.921979   5 H  s         
+    52     -0.898740  12 H  s                46      0.869327  10 C  px        
+    50      0.833418  11 H  s                37      0.812049   8 H  s         
+     7     -0.714189   1 C  px               22     -0.695451   4 H  s         
+    32     -0.639926   6 C  py                6     -0.591625   1 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.631459D-01
+ Vector   26  Occ=0.000000D+00  E= 2.631432D-01
               MO Center= -3.4D-01, -2.6D-01,  1.7D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.910672   2 C  s                 6     -1.173057   1 C  s         
-     7     -0.976121   1 C  px               45     -0.904110  10 C  s         
-    47      0.862646  10 C  py               30     -0.792981   6 C  s         
-     8     -0.789034   1 C  py               16     -0.746960   2 C  px        
-    35      0.699547   7 H  s                31      0.556290   6 C  px        
+    15      2.910567   2 C  s                 6     -1.172869   1 C  s         
+     7     -0.975976   1 C  px               45     -0.904182  10 C  s         
+    47      0.862735  10 C  py               30     -0.793115   6 C  s         
+     8     -0.789076   1 C  py               16     -0.746878   2 C  px        
+    35      0.699834   7 H  s                31      0.556261   6 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.607503D-01
+ Vector   27  Occ=0.000000D+00  E= 3.607488D-01
               MO Center=  3.3D-01,  2.3D-01, -4.8D-02, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.924315   2 C  py               45     -1.771918  10 C  s         
-    47      1.664978  10 C  py               16      1.610292   2 C  px        
-    15      1.369783   2 C  s                32     -1.345733   6 C  py        
-     7      1.175724   1 C  px                6      1.055870   1 C  s         
-    37      1.017151   8 H  s                35     -0.971552   7 H  s         
+    17      1.924334   2 C  py               45     -1.771873  10 C  s         
+    47      1.664955  10 C  py               16      1.610227   2 C  px        
+    15      1.369642   2 C  s                32     -1.345756   6 C  py        
+     7      1.175731   1 C  px                6      1.055872   1 C  s         
+    37      1.017250   8 H  s                35     -0.971642   7 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.316241D-01
+ Vector   28  Occ=0.000000D+00  E= 4.316276D-01
               MO Center=  9.7D-01, -4.7D-01,  2.8D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.749506   6 C  s                31     -2.450344   6 C  px        
-    16     -2.433776   2 C  px               15     -1.902635   2 C  s         
-    17      1.788369   2 C  py               32      1.048177   6 C  py        
-    46      0.880307  10 C  px               18     -0.865575   2 C  pz        
-     8     -0.856909   1 C  py               47      0.826682  10 C  py        
+    30      2.749479   6 C  s                31     -2.450334   6 C  px        
+    16     -2.433794   2 C  px               15     -1.902684   2 C  s         
+    17      1.788279   2 C  py               32      1.048169   6 C  py        
+    46      0.880298  10 C  px               18     -0.865582   2 C  pz        
+     8     -0.856907   1 C  py               47      0.826624  10 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.448565D-01
+ Vector   29  Occ=0.000000D+00  E= 6.448526D-01
               MO Center= -5.1D-01,  4.6D-02, -8.5D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.593577   1 C  py               46     -0.518101  10 C  px        
-     4     -0.463340   1 C  py               42      0.414846  10 C  px        
-    23      0.387826   5 H  s                47     -0.357257  10 C  py        
-     9     -0.345617   1 C  pz               43      0.334143  10 C  py        
-    27     -0.309096   6 C  px               21     -0.292515   4 H  s         
+     8      0.593591   1 C  py               46     -0.518133  10 C  px        
+     4     -0.463354   1 C  py               42      0.414868  10 C  px        
+    23      0.387815   5 H  s                47     -0.357263  10 C  py        
+     9     -0.345656   1 C  pz               43      0.334144  10 C  py        
+    27     -0.309063   6 C  px               21     -0.292501   4 H  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.770964D-01
+              MO Center= -3.3D-01, -4.3D-01, -3.4D-03, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.881600   1 C  px                3     -0.644467   1 C  px        
+    46     -0.525086  10 C  px               16      0.521891   2 C  px        
+    32     -0.475294   6 C  py                9     -0.410319   1 C  pz        
+    47      0.368551  10 C  py               39      0.345021   9 H  s         
+     6      0.329751   1 C  s                15     -0.292782   2 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.187757D-01
+              MO Center= -3.4D-01, -2.4D-01,  2.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.657535   1 C  px                8      0.643118   1 C  py        
+     9      0.535289   1 C  pz               16      0.506869   2 C  px        
+    15     -0.472786   2 C  s                48      0.441636  10 C  pz        
+     3     -0.424741   1 C  px               44     -0.423501  10 C  pz        
+    14     -0.390316   2 C  pz               19      0.350173   3 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.393623D-01
+              MO Center=  1.3D-02,  2.9D-01, -1.4D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.744924  10 C  py                9      0.639423   1 C  pz        
+    44      0.523745  10 C  pz               16     -0.496992   2 C  px        
+    48     -0.456736  10 C  pz               43     -0.436818  10 C  py        
+    29     -0.376376   6 C  pz               15      0.371269   2 C  s         
+     5     -0.335414   1 C  pz               33      0.333817   6 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.771382D-01
+              MO Center=  3.5D-01,  3.2D-01, -5.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.075078   9 H  s                18      0.915330   2 C  pz        
+    38     -0.657483   9 H  s                 9     -0.606237   1 C  pz        
+    48      0.456681  10 C  pz               33     -0.422483   6 C  pz        
+    14     -0.420346   2 C  pz               31      0.416590   6 C  px        
+     7     -0.388034   1 C  px               47      0.363389  10 C  py        
+
+ Vector   34  Occ=0.000000D+00  E= 7.935902D-01
+              MO Center=  6.0D-01,  1.9D-01, -1.3D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.854953   6 C  pz               47      0.802489  10 C  py        
+    18     -0.746367   2 C  pz               48      0.737104  10 C  pz        
+    29     -0.680771   6 C  pz               44     -0.546906  10 C  pz        
+    30      0.412417   6 C  s                 8     -0.399207   1 C  py        
+    16     -0.383827   2 C  px               15      0.338300   2 C  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.008026D-01
+              MO Center=  4.2D-01, -3.6D-02,  7.0D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.917384   2 C  px                9     -0.755365   1 C  pz        
+    30     -0.752792   6 C  s                28     -0.561539   6 C  py        
+    48     -0.537629  10 C  pz               32      0.533286   6 C  py        
+    18      0.496766   2 C  pz               17     -0.476342   2 C  py        
+    44      0.455859  10 C  pz               47     -0.399330  10 C  py        
+
+ Vector   36  Occ=0.000000D+00  E= 8.581377D-01
+              MO Center=  1.5D-01, -1.9D-01,  2.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.114311   2 C  py               47      0.891135  10 C  py        
+    18     -0.845908   2 C  pz                7      0.653065   1 C  px        
+    13     -0.586627   2 C  py               34      0.484529   7 H  s         
+    14      0.461775   2 C  pz               45     -0.440751  10 C  s         
+     8      0.379859   1 C  py               39     -0.359004   9 H  s         
+
+ Vector   37  Occ=0.000000D+00  E= 8.698400D-01
+              MO Center=  7.4D-01, -4.2D-01,  3.3D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.856893   2 C  px                7      0.691251   1 C  px        
+    12     -0.680412   2 C  px               31      0.624602   6 C  px        
+    36     -0.599085   8 H  s                27     -0.440889   6 C  px        
+    34     -0.406645   7 H  s                33      0.375356   6 C  pz        
+    17      0.361009   2 C  py               32     -0.304964   6 C  py        
+
+ Vector   38  Occ=0.000000D+00  E= 9.081632D-01
+              MO Center= -3.7D-01, -1.0D-01, -1.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.642165   2 C  py                8     -1.308080   1 C  py        
+    30      0.847045   6 C  s                16     -0.725749   2 C  px        
+    45     -0.724163  10 C  s                22      0.688349   4 H  s         
+    50      0.644991  11 H  s                 7      0.603599   1 C  px        
+    48     -0.580454  10 C  pz                4      0.530470   1 C  py        
+
+ Vector   39  Occ=0.000000D+00  E= 9.730834D-01
+              MO Center=  3.2D-01,  2.6D-01, -2.8D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.370855   2 C  px               46     -1.104486  10 C  px        
+    52      0.865971  12 H  s                30     -0.848673   6 C  s         
+     6      0.721353   1 C  s                 8      0.681947   1 C  py        
+    32     -0.633348   6 C  py               39     -0.636031   9 H  s         
+    37      0.602471   8 H  s                51     -0.516422  12 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.970850D-01
+              MO Center= -4.4D-01, -1.5D-01, -1.0D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.129287   1 C  pz               46     -1.113480  10 C  px        
+    17      0.958889   2 C  py               24     -0.901868   5 H  s         
+     8     -0.859127   1 C  py               45     -0.808985  10 C  s         
+    20      0.739982   3 H  s                52      0.685633  12 H  s         
+     7      0.650351   1 C  px               50     -0.635507  11 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.032231D+00
+              MO Center= -2.1D-01,  2.6D-01, -2.5D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      0.978020  11 H  s                32      0.879399   6 C  py        
+    46      0.864149  10 C  px               16     -0.752316   2 C  px        
+    20      0.662795   3 H  s                18     -0.619746   2 C  pz        
+    49     -0.619111  11 H  s                17     -0.596033   2 C  py        
+    35      0.583881   7 H  s                 6     -0.578869   1 C  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.063913D+00
+              MO Center= -3.6D-01, -4.2D-01,  1.6D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.081343   4 H  s                32      1.056946   6 C  py        
+    35      0.920057   7 H  s                37     -0.908269   8 H  s         
+    20     -0.769769   3 H  s                 8     -0.720468   1 C  py        
+    46     -0.689305  10 C  px               31      0.650010   6 C  px        
+    50     -0.619319  11 H  s                21     -0.569713   4 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.083002D+00
+              MO Center=  2.0D-01, -4.1D-01,  5.6D-02, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      1.073784   8 H  s                35     -0.816470   7 H  s         
+    20     -0.805944   3 H  s                31     -0.701330   6 C  px        
+    32     -0.673124   6 C  py               33      0.597490   6 C  pz        
+    52     -0.590160  12 H  s                21     -0.561479   4 H  s         
+    22      0.549363   4 H  s                19      0.516504   3 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.092961D+00
+              MO Center= -8.2D-01, -7.7D-01,  2.8D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.931796   5 H  s                24     -0.810215   5 H  s         
+    46      0.675555  10 C  px               32     -0.587097   6 C  py        
+    21     -0.527381   4 H  s                31     -0.427905   6 C  px        
+    22      0.401896   4 H  s                17     -0.374025   2 C  py        
+    45      0.372233  10 C  s                20      0.369209   3 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.136739D+00
+              MO Center= -1.7D-01,  6.0D-01, -9.7D-02, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.538618   2 C  py               47      1.322800  10 C  py        
+    52     -0.976558  12 H  s                50     -0.867674  11 H  s         
+    49      0.619325  11 H  s                31     -0.597617   6 C  px        
+    24      0.554015   5 H  s                30      0.522595   6 C  s         
+    16     -0.501400   2 C  px               43     -0.502805  10 C  py        
+
+ Vector   46  Occ=0.000000D+00  E= 1.141347D+00
+              MO Center=  1.7D-01, -4.0D-01,  2.5D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35     -0.917849   7 H  s                24      0.903268   5 H  s         
+    31      0.879023   6 C  px               37     -0.662214   8 H  s         
+    32     -0.610472   6 C  py               46      0.594745  10 C  px        
+    51     -0.563616  12 H  s                23     -0.510407   5 H  s         
+     7      0.487961   1 C  px               33      0.482703   6 C  pz        
+
+ Vector   47  Occ=0.000000D+00  E= 1.208822D+00
+              MO Center=  2.6D-01,  3.4D-01, -1.5D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      3.187540   2 C  px               30     -1.952242   6 C  s         
+    46     -1.274690  10 C  px               31      1.211926   6 C  px        
+    17     -1.057181   2 C  py                6      0.962041   1 C  s         
+    15      0.909965   2 C  s                45      0.887717  10 C  s         
+    18      0.776919   2 C  pz               12     -0.685314   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.469029D+00
+              MO Center=  3.3D-01, -4.5D-01,  8.6D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.198962   2 C  px               45     -1.855123  10 C  s         
+    17      1.808804   2 C  py               30     -1.811651   6 C  s         
+    32     -1.316780   6 C  py               26      0.843962   6 C  s         
+     7      0.820097   1 C  px               31     -0.803945   6 C  px        
+    37      0.790381   8 H  s                11      0.712509   2 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.508200D+00
+              MO Center=  7.9D-01, -5.5D-01,  2.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.737906   2 C  py               30      2.401539   6 C  s         
+     6      1.701168   1 C  s                45     -1.611035  10 C  s         
+    18     -1.508516   2 C  pz               32     -1.341674   6 C  py        
+    31     -1.176386   6 C  px               26     -1.135373   6 C  s         
+    35     -1.005089   7 H  s                33      0.932978   6 C  pz        
+
+ Vector   50  Occ=0.000000D+00  E= 1.712714D+00
+              MO Center=  2.6D-01,  7.7D-01, -1.6D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      3.776260  10 C  s                15     -2.054919   2 C  s         
+    41     -1.722802  10 C  s                 6      1.465627   1 C  s         
+    17     -0.995461   2 C  py               30     -0.992030   6 C  s         
+    47     -0.708408  10 C  py               52     -0.674712  12 H  s         
+    26      0.596830   6 C  s                48      0.588863  10 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.848880D+00
+              MO Center=  1.3D-01, -3.2D-01,  1.1D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30     -3.456051   6 C  s                15      3.393976   2 C  s         
+     6      2.894379   1 C  s                16      2.324641   2 C  px        
+    45     -2.178592  10 C  s                11     -1.198638   2 C  s         
+     2     -1.191378   1 C  s                32     -1.143302   6 C  py        
+    26      1.039727   6 C  s                17      0.971709   2 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.058165D+00
+              MO Center= -4.7D-01, -3.4D-01, -6.8D-02, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.189983   1 C  s                15     -3.813539   2 C  s         
+    30      1.577230   6 C  s                 2     -1.492089   1 C  s         
+    11      1.390218   2 C  s                17      1.115114   2 C  py        
+     7      0.843356   1 C  px               45     -0.800690  10 C  s         
+    16      0.715591   2 C  px               41      0.665568  10 C  s         
 
 
  center of mass
  --------------
- x =   0.12135782 y =  -0.16534443 z =   0.06455128
+ x =   0.12136285 y =  -0.16534928 z =   0.06454648
 
  moments of inertia (a.u.)
  ------------------
-         194.318379391371         -19.622268055164         -11.218967733778
-         -19.622268055164         228.293272441568          55.400900009599
-         -11.218967733778          55.400900009599         348.430587169337
+         194.318094749414         -19.622096776052         -11.219868050808
+         -19.622096776052         228.293505775363          55.400804184210
+         -11.219868050808          55.400804184210         348.430016023440
 
      Multipole analysis of the density
      ---------------------------------
@@ -26971,19 +42029,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.301708     -1.675273     -1.675273      3.048839
-     1   0 1 0      0.142687      2.753642      2.753642     -5.364596
-     1   0 0 1     -0.052619     -0.840959     -0.840959      1.629299
+     1   1 0 0     -0.301561     -1.675264     -1.675264      3.048967
+     1   0 1 0      0.142565      2.753643      2.753643     -5.364720
+     1   0 0 1     -0.052519     -0.840847     -0.840847      1.629176
 
-     2   2 0 0    -19.681685    -71.989961    -71.989961    124.298236
-     2   1 1 0      0.779858     -6.285200     -6.285200     13.350259
-     2   1 0 1     -0.364067     -3.385573     -3.385573      6.407079
-     2   0 2 0    -19.591406    -61.015139    -61.015139    102.438872
-     2   0 1 1      0.164526     17.218221     17.218221    -34.271916
-     2   0 0 2    -21.017425    -24.507015    -24.507015     27.996605
+     2   2 0 0    -19.681253    -71.989695    -71.989695    124.298137
+     2   1 1 0      0.779676     -6.285235     -6.285235     13.350146
+     2   1 0 1     -0.363968     -3.385738     -3.385738      6.407509
+     2   0 2 0    -19.591080    -61.014823    -61.014823    102.438566
+     2   0 1 1      0.164511     17.218123     17.218123    -34.271736
+     2   0 0 2    -21.017419    -24.507061    -24.507061     27.996703
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -27004,28 +42123,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.307203  -1.465834   0.311036   -0.001936  -0.001699  -0.007267
-   2 C       0.233590  -0.164770   0.165951   -0.012807   0.038652  -0.054691
-   3 H      -2.877921  -2.169946  -1.526349    0.002034   0.001834   0.009008
-   4 H      -3.773035  -0.187439   0.956804    0.005244  -0.006013  -0.002872
-   5 H      -2.229855  -3.053191   1.595101   -0.001139   0.006946  -0.005019
-   6 C       2.396674  -1.335173   0.762789   -0.005129  -0.001343  -0.025238
-   7 H       2.411165  -2.935490   1.991148   -0.000653   0.019360   0.005057
-   8 H       4.169433  -0.321206   0.594197   -0.002466   0.000205  -0.000352
-   9 H       0.599266   0.341083  -2.792387    0.025827  -0.084072  -0.003878
-  10 C       0.303666   2.316855  -0.907700   -0.017544   0.017669   0.063368
-  11 H      -1.160166   3.630276  -0.264175    0.009337   0.006121   0.024641
-  12 H       2.149587   3.224847  -0.917497   -0.000768   0.002340  -0.002756
+   1 C      -2.307194  -1.465838   0.311025   -0.001935  -0.001700  -0.007269
+   2 C       0.233597  -0.164788   0.165927   -0.012813   0.038651  -0.054693
+   3 H      -2.877925  -2.169944  -1.526354    0.002035   0.001835   0.009009
+   4 H      -3.773030  -0.187433   0.956809    0.005242  -0.006012  -0.002871
+   5 H      -2.229850  -3.053186   1.595095   -0.001139   0.006946  -0.005018
+   6 C       2.396687  -1.335169   0.762806   -0.005121  -0.001346  -0.025235
+   7 H       2.411155  -2.935470   1.991141   -0.000653   0.019365   0.005056
+   8 H       4.169416  -0.321205   0.594201   -0.002470   0.000202  -0.000351
+   9 H       0.599257   0.341076  -2.792385    0.025826  -0.084066  -0.003876
+  10 C       0.303663   2.316848  -0.907706   -0.017539   0.017662   0.063363
+  11 H      -1.160163   3.630282  -0.264138    0.009335   0.006123   0.024640
+  12 H       2.149588   3.224841  -0.917502   -0.000768   0.002341  -0.002756
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     7
- neb: final energy  -156.25232795674208     
+ neb: final energy  -156.25232634804382     
  neb: running bead                     8
 
                                  NWChem DFT Module
@@ -27035,6 +42154,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -27051,9 +42180,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -27082,7 +42211,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -27094,315 +42223,572 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    177.0
-   Time prior to 1st pass:    177.0
+   Time after variat. SCF:     31.4
+   Time prior to 1st pass:     31.4
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215829
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.943D+05 #integrals = 8.896D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1151002
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3189513252 -2.77D+02  7.00D-04  9.67D-04   177.7
- d= 0,ls=0.0,diis     2   -156.3191443403 -1.93D-04  1.41D-04  2.09D-05   178.0
- d= 0,ls=0.0,diis     3   -156.3191443959 -5.56D-08  8.10D-05  2.68D-05   178.3
- d= 0,ls=0.0,diis     4   -156.3191475719 -3.18D-06  2.81D-05  1.72D-06   178.6
- d= 0,ls=0.0,diis     5   -156.3191477934 -2.22D-07  7.19D-06  2.50D-07   178.9
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3191478251 -3.17D-08  1.61D-06  4.11D-09   179.2
- d= 0,ls=0.0,diis     7   -156.3191478258 -7.06D-10  6.88D-07  2.85D-10   179.5
+ d= 0,ls=0.0,diis     1   -156.3189484496 -2.77D+02  7.01D-04  9.68D-04    31.4
+ d= 0,ls=0.0,diis     2   -156.3191417091 -1.93D-04  1.43D-04  2.13D-05    31.5
+ d= 0,ls=0.0,diis     3   -156.3191416928  1.63D-08  8.22D-05  2.78D-05    31.5
+ d= 0,ls=0.0,diis     4   -156.3191449886 -3.30D-06  2.82D-05  1.73D-06    31.5
+ d= 0,ls=0.0,diis     5   -156.3191452112 -2.23D-07  7.20D-06  2.53D-07    31.6
 
 
-         Total DFT energy =     -156.319147825815
-      One electron energy =     -447.911548467561
-           Coulomb energy =      195.218318598216
-    Exchange-Corr. energy =      -24.597784128702
- Nuclear repulsion energy =      120.971866172233
+         Total DFT energy =     -156.319145211169
+      One electron energy =     -447.912757807744
+           Coulomb energy =      195.219488995894
+    Exchange-Corr. energy =      -24.597845730113
+ Nuclear repulsion energy =      120.971969330794
 
- Numeric. integr. density =       31.999983314078
+ Numeric. integr. density =       31.999983324302
 
-     Total iterative time =      2.5s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.008803D+01
+ Vector    1  Occ=2.000000D+00  E=-1.012781D+01
+              MO Center=  1.4D-01, -1.0D-01,  9.4D-02, r^2= 5.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.979828   2 C  s                11      0.110589   2 C  s         
+    40     -0.108321  10 C  s                15     -0.099162   2 C  s         
+    30      0.032494   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.012525D+01
+              MO Center=  1.8D-01,  1.2D+00, -5.5D-01, r^2= 5.7D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.980073  10 C  s                41      0.111019  10 C  s         
+    10      0.107988   2 C  s                45     -0.088808  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011254D+01
+              MO Center= -1.2D+00, -8.0D-01,  1.7D-01, r^2= 3.3D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.985793   1 C  s                 2      0.112654   1 C  s         
+     6     -0.095679   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.008802D+01
               MO Center=  1.3D+00, -7.0D-01,  4.9D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985400   6 C  s         
+    25      0.985400   6 C  s                26      0.106895   6 C  s         
+    30     -0.082251   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.208790D-01
+ Vector    5  Occ=2.000000D+00  E=-8.208807D-01
               MO Center=  1.1D-01, -1.7D-03, -3.5D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.354003   2 C  s                45      0.257496  10 C  s         
-     6      0.201286   1 C  s                11      0.169380   2 C  s         
-    30      0.168196   6 C  s                10     -0.165973   2 C  s         
+    15      0.354005   2 C  s                45      0.257487  10 C  s         
+     6      0.201291   1 C  s                11      0.169381   2 C  s         
+    30      0.168194   6 C  s                10     -0.165974   2 C  s         
+    40     -0.111530  10 C  s                41      0.110083  10 C  s         
+    26      0.102414   6 C  s                25     -0.092327   6 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.971367D-01
+ Vector    6  Occ=2.000000D+00  E=-6.971384D-01
               MO Center= -6.8D-01, -2.5D-01, -1.7D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.542457   1 C  s                45     -0.353489  10 C  s         
-     1     -0.177134   1 C  s                 2      0.167281   1 C  s         
+     6      0.542462   1 C  s                45     -0.353478  10 C  s         
+     1     -0.177134   1 C  s                 2      0.167282   1 C  s         
+    40      0.116338  10 C  s                12     -0.110138   2 C  px        
+    41     -0.109943  10 C  s                13     -0.107298   2 C  py        
+    23      0.107012   5 H  s                19      0.102427   3 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.741652D-01
+ Vector    7  Occ=2.000000D+00  E=-6.741649D-01
               MO Center=  6.0D-01, -1.2D-01,  1.6D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.420624   6 C  s                45     -0.353520  10 C  s         
-    26      0.177356   6 C  s                25     -0.170009   6 C  s         
-     6     -0.152239   1 C  s         
+    30      0.420612   6 C  s                45     -0.353533  10 C  s         
+    26      0.177354   6 C  s                25     -0.170006   6 C  s         
+     6     -0.152226   1 C  s                12      0.148891   2 C  px        
+    13     -0.124314   2 C  py               40      0.116139  10 C  s         
+    41     -0.112696  10 C  s                34      0.104592   7 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.208184D-01
+ Vector    8  Occ=2.000000D+00  E=-5.208172D-01
               MO Center=  3.4D-01,  5.9D-02,  8.7D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.464495   2 C  s                45     -0.257024  10 C  s         
-    30     -0.255232   6 C  s                43     -0.192379  10 C  py        
-     6     -0.179941   1 C  s                27     -0.154466   6 C  px        
+    15      0.464492   2 C  s                45     -0.257023  10 C  s         
+    30     -0.255236   6 C  s                43     -0.192376  10 C  py        
+     6     -0.179941   1 C  s                27     -0.154460   6 C  px        
+     3      0.143749   1 C  px               10     -0.123953   2 C  s         
+    11      0.122635   2 C  s                51     -0.117271  12 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.647521D-01
+ Vector    9  Occ=2.000000D+00  E=-4.647522D-01
               MO Center= -3.8D-02,  2.6D-01, -1.6D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.184495  10 C  py               49      0.170269  11 H  s         
+    43      0.184495  10 C  py               49      0.170272  11 H  s         
+    14      0.143951   2 C  pz               42     -0.138922  10 C  px        
+     3      0.134133   1 C  px               47      0.126441  10 C  py        
+    50      0.126020  11 H  s                19     -0.119874   3 H  s         
+    27     -0.119555   6 C  px                5      0.118031   1 C  pz        
 
- Vector   10  Occ=2.000000D+00  E=-4.490487D-01
+ Vector   10  Occ=2.000000D+00  E=-4.490484D-01
               MO Center=  3.2D-01, -1.6D-01,  1.5D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.203302   6 C  px               42     -0.191583  10 C  px        
-     4      0.186212   1 C  py               12     -0.183356   2 C  px        
-    30      0.177265   6 C  s         
+    27      0.203303   6 C  px               42     -0.191579  10 C  px        
+     4      0.186218   1 C  py               12     -0.183352   2 C  px        
+    30      0.177279   6 C  s                51     -0.144627  12 H  s         
+    46     -0.138320  10 C  px               16     -0.137098   2 C  px        
+    23     -0.134794   5 H  s                 8      0.129573   1 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.328455D-01
+ Vector   11  Occ=2.000000D+00  E=-4.328469D-01
               MO Center= -8.6D-02, -3.2D-01,  1.0D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.212983   6 C  py               44      0.161542  10 C  pz        
-    21      0.160326   4 H  s         
+    28      0.212981   6 C  py               44      0.161532  10 C  pz        
+    21      0.160334   4 H  s                 3     -0.149293   1 C  px        
+    13      0.142187   2 C  py               22      0.137082   4 H  s         
+    32      0.137547   6 C  py               34     -0.137641   7 H  s         
+     5      0.136139   1 C  pz                4      0.127236   1 C  py        
 
- Vector   12  Occ=2.000000D+00  E=-3.942348D-01
+ Vector   12  Occ=2.000000D+00  E=-3.942359D-01
               MO Center= -6.5D-01, -3.0D-01, -1.6D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.295508   1 C  pz                9      0.235507   1 C  pz        
-    19     -0.204803   3 H  s                20     -0.186905   3 H  s         
+     5      0.295509   1 C  pz                9      0.235509   1 C  pz        
+    19     -0.204804   3 H  s                20     -0.186908   3 H  s         
+    43     -0.139411  10 C  py               49     -0.129057  11 H  s         
+    44     -0.126649  10 C  pz               47     -0.126501  10 C  py        
+    28     -0.114487   6 C  py               38      0.114431   9 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.710224D-01
+ Vector   13  Occ=2.000000D+00  E=-3.710228D-01
               MO Center= -4.0D-01, -4.1D-01,  2.4D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.251971   1 C  py                8      0.205119   1 C  py        
-    23     -0.205428   5 H  s                24     -0.192757   5 H  s         
-    27     -0.168131   6 C  px               42      0.165777  10 C  px        
-    21      0.151246   4 H  s         
+     4      0.251973   1 C  py                8      0.205121   1 C  py        
+    23     -0.205427   5 H  s                24     -0.192755   5 H  s         
+    27     -0.168131   6 C  px               42      0.165778  10 C  px        
+    21      0.151240   4 H  s                22      0.145546   4 H  s         
+     3     -0.125888   1 C  px               51      0.124912  12 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.491213D-01
+ Vector   14  Occ=2.000000D+00  E=-3.491224D-01
               MO Center=  1.4D-01,  1.1D-01, -2.4D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.261933   2 C  px                3      0.256752   1 C  px        
-     7      0.199600   1 C  px               42      0.198561  10 C  px        
-    27      0.195608   6 C  px               52      0.187170  12 H  s         
-    16     -0.168134   2 C  px               46      0.163738  10 C  px        
-    51      0.163617  12 H  s                37      0.158397   8 H  s         
+    12     -0.261929   2 C  px                3      0.256744   1 C  px        
+     7      0.199594   1 C  px               42      0.198575  10 C  px        
+    27      0.195613   6 C  px               52      0.187170  12 H  s         
+    16     -0.168130   2 C  px               46      0.163751  10 C  px        
+    51      0.163620  12 H  s                37      0.158394   8 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.282762D-01
+ Vector   15  Occ=2.000000D+00  E=-3.282744D-01
               MO Center=  2.9D-01,  1.8D-01, -1.3D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.267781   2 C  py               44      0.236249  10 C  pz        
-    17      0.198757   2 C  py               48      0.197812  10 C  pz        
-    39     -0.177224   9 H  s                29      0.166805   6 C  pz        
-    43     -0.161766  10 C  py               35      0.160391   7 H  s         
+    13      0.267783   2 C  py               44      0.236232  10 C  pz        
+    17      0.198760   2 C  py               48      0.197797  10 C  pz        
+    39     -0.177224   9 H  s                29      0.166809   6 C  pz        
+    43     -0.161779  10 C  py               35      0.160398   7 H  s         
+    34      0.142742   7 H  s                33      0.138242   6 C  pz        
 
- Vector   16  Occ=2.000000D+00  E=-2.222037D-01
+ Vector   16  Occ=2.000000D+00  E=-2.222048D-01
               MO Center=  6.5D-01, -2.9D-01,  8.6D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.313430   2 C  pz               33      0.314887   6 C  pz        
-    14      0.284241   2 C  pz               29      0.280395   6 C  pz        
-    32      0.221503   6 C  py               28      0.206481   6 C  py        
-    39      0.198457   9 H  s                44     -0.164659  10 C  pz        
-    48     -0.165312  10 C  pz        
+    18      0.313433   2 C  pz               33      0.314878   6 C  pz        
+    14      0.284245   2 C  pz               29      0.280389   6 C  pz        
+    32      0.221505   6 C  py               28      0.206485   6 C  py        
+    39      0.198470   9 H  s                44     -0.164656  10 C  pz        
+    48     -0.165309  10 C  pz               20      0.117376   3 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 4.129458D-02
+ Vector   17  Occ=0.000000D+00  E= 4.129726D-02
               MO Center=  4.8D-01, -4.0D-01,  1.2D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.627873   2 C  pz               33     -0.524508   6 C  pz        
-    20      0.395176   3 H  s                14      0.352931   2 C  pz        
-    39      0.342123   9 H  s                32     -0.334051   6 C  py        
-    29     -0.263575   6 C  pz               17      0.224289   2 C  py        
-    50     -0.194265  11 H  s                22     -0.176687   4 H  s         
+    18      0.627877   2 C  pz               33     -0.524515   6 C  pz        
+    20      0.395201   3 H  s                14      0.352927   2 C  pz        
+    39      0.342178   9 H  s                32     -0.334050   6 C  py        
+    29     -0.263574   6 C  pz               17      0.224278   2 C  py        
+    50     -0.194250  11 H  s                22     -0.176689   4 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 8.084752D-02
+ Vector   18  Occ=0.000000D+00  E= 8.083706D-02
               MO Center= -7.2D-02,  6.5D-01, -9.9D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.135351   9 H  s                45     -1.095999  10 C  s         
-    48      0.603427  10 C  pz               50      0.568940  11 H  s         
-     6     -0.508350   1 C  s                20      0.365772   3 H  s         
-    22      0.365824   4 H  s                30     -0.286863   6 C  s         
-     7      0.272609   1 C  px               44      0.234868  10 C  pz        
+    39      1.135376   9 H  s                45     -1.095945  10 C  s         
+    48      0.603479  10 C  pz               50      0.568838  11 H  s         
+     6     -0.508254   1 C  s                20      0.365707   3 H  s         
+    22      0.365773   4 H  s                30     -0.286818   6 C  s         
+     7      0.272571   1 C  px               44      0.234897  10 C  pz        
 
- Vector   19  Occ=0.000000D+00  E= 1.373827D-01
+ Vector   19  Occ=0.000000D+00  E= 1.373832D-01
               MO Center=  2.7D-01, -1.2D-01,  1.3D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.210323   1 C  s                52     -0.997587  12 H  s         
-    24     -0.976927   5 H  s                37     -0.677431   8 H  s         
-    30      0.590106   6 C  s                46      0.540488  10 C  px        
-    31      0.482750   6 C  px               35     -0.472068   7 H  s         
-    45      0.450217  10 C  s                22     -0.398257   4 H  s         
+     6      1.210465   1 C  s                52     -0.997537  12 H  s         
+    24     -0.976944   5 H  s                37     -0.677415   8 H  s         
+    30      0.590115   6 C  s                46      0.540427  10 C  px        
+    31      0.482729   6 C  px               35     -0.472069   7 H  s         
+    45      0.450259  10 C  s                22     -0.398376   4 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.699892D-01
+ Vector   20  Occ=0.000000D+00  E= 1.699903D-01
               MO Center=  3.8D-01,  1.8D-01,  1.2D-01, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.864008  11 H  s                35      0.826962   7 H  s         
-    52     -0.801076  12 H  s                37     -0.726972   8 H  s         
-    46      0.701969  10 C  px                7      0.537660   1 C  px        
-    24      0.504965   5 H  s                48     -0.507412  10 C  pz        
-    32      0.483030   6 C  py               39     -0.424036   9 H  s         
+    50      0.864023  11 H  s                35      0.826762   7 H  s         
+    52     -0.801200  12 H  s                37     -0.726985   8 H  s         
+    46      0.702040  10 C  px                7      0.537794   1 C  px        
+    48     -0.507387  10 C  pz               24      0.504822   5 H  s         
+    32      0.482944   6 C  py               39     -0.424026   9 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.721988D-01
+ Vector   21  Occ=0.000000D+00  E= 1.721961D-01
               MO Center= -9.3D-01, -3.0D-01,  2.9D-01, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.358776   4 H  s                 6     -0.856037   1 C  s         
-     8     -0.859099   1 C  py               24     -0.724745   5 H  s         
-    35     -0.571731   7 H  s                39     -0.507209   9 H  s         
-    37      0.447130   8 H  s                47     -0.446317  10 C  py        
-     7      0.434568   1 C  px               50      0.429973  11 H  s         
+    22      1.358731   4 H  s                 6     -0.856096   1 C  s         
+     8     -0.859142   1 C  py               24     -0.724847   5 H  s         
+    35     -0.571925   7 H  s                39     -0.507023   9 H  s         
+    37      0.447169   8 H  s                47     -0.446206  10 C  py        
+     7      0.434481   1 C  px               50      0.429686  11 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.838695D-01
+ Vector   22  Occ=0.000000D+00  E= 1.838701D-01
               MO Center= -6.1D-01,  3.0D-01, -2.3D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.562116   1 C  s                50      1.217826  11 H  s         
-    45     -1.070689  10 C  s                20     -1.028306   3 H  s         
-    47     -0.660069  10 C  py               24     -0.636066   5 H  s         
-    52      0.549192  12 H  s                22     -0.413106   4 H  s         
-    48     -0.413190  10 C  pz               30     -0.401038   6 C  s         
+     6      1.561971   1 C  s                50      1.217916  11 H  s         
+    45     -1.070581  10 C  s                20     -1.028354   3 H  s         
+    47     -0.660141  10 C  py               24     -0.636032   5 H  s         
+    52      0.549061  12 H  s                22     -0.412782   4 H  s         
+    48     -0.413204  10 C  pz               30     -0.401112   6 C  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.020264D-01
+ Vector   23  Occ=0.000000D+00  E= 2.020296D-01
               MO Center=  1.2D+00, -1.1D-01,  4.0D-01, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.813124   6 C  s                45     -1.257522  10 C  s         
-    37     -1.151568   8 H  s                35     -1.063121   7 H  s         
-    52      0.830899  12 H  s                 6     -0.565859   1 C  s         
-    50      0.548892  11 H  s                31      0.355653   6 C  px        
-    15      0.347576   2 C  s                17      0.346583   2 C  py        
+    30      1.813102   6 C  s                45     -1.257612  10 C  s         
+    37     -1.151525   8 H  s                35     -1.063129   7 H  s         
+    52      0.830964  12 H  s                 6     -0.565769   1 C  s         
+    50      0.548925  11 H  s                31      0.355637   6 C  px        
+    15      0.347603   2 C  s                17      0.346595   2 C  py        
 
- Vector   24  Occ=0.000000D+00  E= 2.098721D-01
+ Vector   24  Occ=0.000000D+00  E= 2.098682D-01
               MO Center= -1.2D+00, -6.6D-01, -2.3D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.457704   3 H  s                 9      1.270780   1 C  pz        
-    22     -0.924392   4 H  s                24     -0.700574   5 H  s         
-    15      0.570912   2 C  s                45     -0.489360  10 C  s         
-    30     -0.457180   6 C  s                50      0.429362  11 H  s         
-    39     -0.379404   9 H  s                18     -0.372962   2 C  pz        
+    20      1.457548   3 H  s                 9      1.270737   1 C  pz        
+    22     -0.924470   4 H  s                24     -0.700651   5 H  s         
+    15      0.570873   2 C  s                45     -0.489504  10 C  s         
+    30     -0.457238   6 C  s                50      0.429468  11 H  s         
+    39     -0.379372   9 H  s                18     -0.372949   2 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.399594D-01
+ Vector   25  Occ=0.000000D+00  E= 2.399608D-01
               MO Center=  1.7D-01, -2.7D-01,  3.6D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.030684   5 H  s                35     -0.946649   7 H  s         
-    52     -0.890097  12 H  s                46      0.830245  10 C  px        
-    50      0.765014  11 H  s                37      0.727392   8 H  s         
-    22     -0.703397   4 H  s                 7     -0.644692   1 C  px        
-     8      0.613785   1 C  py                6     -0.560689   1 C  s         
+    24      1.030660   5 H  s                35     -0.946634   7 H  s         
+    52     -0.890117  12 H  s                46      0.830282  10 C  px        
+    50      0.765080  11 H  s                37      0.727366   8 H  s         
+    22     -0.703393   4 H  s                 7     -0.644698   1 C  px        
+     8      0.613770   1 C  py                6     -0.560687   1 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.634674D-01
+ Vector   26  Occ=0.000000D+00  E= 2.634667D-01
               MO Center= -3.5D-01, -1.6D-01,  5.1D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.948772   2 C  s                 6     -1.138917   1 C  s         
-     7     -1.007696   1 C  px               45     -1.002936  10 C  s         
-    47      0.957584  10 C  py               30     -0.763064   6 C  s         
-     8     -0.719391   1 C  py               16     -0.714669   2 C  px        
-    35      0.493420   7 H  s                31      0.474806   6 C  px        
+    15      2.948756   2 C  s                 6     -1.138904   1 C  s         
+     7     -1.007681   1 C  px               45     -1.002942  10 C  s         
+    47      0.957582  10 C  py               30     -0.763082   6 C  s         
+     8     -0.719402   1 C  py               16     -0.714688   2 C  px        
+    35      0.493439   7 H  s                31      0.474774   6 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.521575D-01
+ Vector   27  Occ=0.000000D+00  E= 3.521598D-01
               MO Center=  3.3D-01,  8.6D-02, -2.5D-02, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.894164   2 C  py               45     -1.643945  10 C  s         
-    16      1.491830   2 C  px               47      1.476861  10 C  py        
-    32     -1.293721   6 C  py                7      1.207897   1 C  px        
-     6      1.123626   1 C  s                37      1.095274   8 H  s         
-    35     -1.051349   7 H  s                15      0.863044   2 C  s         
+    17      1.894189   2 C  py               45     -1.643885  10 C  s         
+    16      1.491802   2 C  px               47      1.476856  10 C  py        
+    32     -1.293735   6 C  py                7      1.207920   1 C  px        
+     6      1.123634   1 C  s                37      1.095296   8 H  s         
+    35     -1.051385   7 H  s                15      0.862942   2 C  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.365618D-01
+ Vector   28  Occ=0.000000D+00  E= 4.365710D-01
               MO Center=  1.0D+00, -5.4D-01,  3.8D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.890304   6 C  s                16     -2.548378   2 C  px        
-    31     -2.494031   6 C  px               15     -2.209442   2 C  s         
-    17      1.558682   2 C  py               32      1.132643   6 C  py        
-    18     -1.011457   2 C  pz                8     -0.859325   1 C  py        
-    46      0.862103  10 C  px               33     -0.847393   6 C  pz        
+    30      2.890450   6 C  s                16     -2.548443   2 C  px        
+    31     -2.494096   6 C  px               15     -2.209648   2 C  s         
+    17      1.558670   2 C  py               32      1.132694   6 C  py        
+    18     -1.011476   2 C  pz                8     -0.859328   1 C  py        
+    46      0.862103  10 C  px               33     -0.847467   6 C  pz        
 
- Vector   29  Occ=0.000000D+00  E= 6.458545D-01
+ Vector   29  Occ=0.000000D+00  E= 6.458526D-01
               MO Center= -5.2D-01,  1.1D-01, -1.6D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.600180   1 C  py               46     -0.556386  10 C  px        
-     4     -0.465428   1 C  py               42      0.453271  10 C  px        
-    47     -0.411294  10 C  py                9     -0.379494   1 C  pz        
-    23      0.376899   5 H  s                15     -0.360455   2 C  s         
-    51      0.320160  12 H  s                43      0.300297  10 C  py        
+     8      0.600177   1 C  py               46     -0.556390  10 C  px        
+     4     -0.465433   1 C  py               42      0.453279  10 C  px        
+    47     -0.411241  10 C  py                9     -0.379485   1 C  pz        
+    23      0.376894   5 H  s                15     -0.360481   2 C  s         
+    51      0.320166  12 H  s                43      0.300278  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.834288D-01
+              MO Center= -3.2D-01, -4.9D-01,  7.7D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.952974   1 C  px                3     -0.672267   1 C  px        
+    16      0.599820   2 C  px               32     -0.487060   6 C  py        
+    46     -0.479769  10 C  px                6      0.345350   1 C  s         
+    31     -0.336300   6 C  px               15     -0.309884   2 C  s         
+    27      0.300029   6 C  px               34     -0.287870   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.205445D-01
+              MO Center= -1.3D-01, -5.1D-01,  3.5D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.638260   1 C  pz                8      0.623946   1 C  py        
+    33      0.439254   6 C  pz                7      0.431437   1 C  px        
+    14     -0.426900   2 C  pz               29     -0.398490   6 C  pz        
+    16      0.382599   2 C  px                5     -0.373839   1 C  pz        
+    19      0.371857   3 H  s                28     -0.356791   6 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.260952D-01
+              MO Center=  2.9D-01,  4.1D-01, -2.3D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.976637  10 C  py               16     -0.735862   2 C  px        
+    43     -0.549868  10 C  py               15      0.526120   2 C  s         
+    30      0.492419   6 C  s                44      0.471356  10 C  pz        
+    17      0.456192   2 C  py                7     -0.442013   1 C  px        
+     9      0.430735   1 C  pz               29     -0.430817   6 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.776630D-01
+              MO Center=  2.9D-01,  2.5D-01, -1.4D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.829400  10 C  pz               18      0.802332   2 C  pz        
+    47     -0.780836  10 C  py               33     -0.686546   6 C  pz        
+    44      0.630918  10 C  pz               29      0.541904   6 C  pz        
+     8      0.492828   1 C  py               30     -0.455716   6 C  s         
+    17     -0.400702   2 C  py               16      0.350627   2 C  px        
+
+ Vector   34  Occ=0.000000D+00  E= 8.066269D-01
+              MO Center=  1.4D-01, -5.4D-02,  1.0D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16     -1.037744   2 C  px                9      0.958266   1 C  pz        
+    30      0.936794   6 C  s                18     -0.768792   2 C  pz        
+    32     -0.575253   6 C  py               17      0.568474   2 C  py        
+    28      0.534630   6 C  py               45     -0.529438  10 C  s         
+     6     -0.454890   1 C  s                46      0.454395  10 C  px        
+
+ Vector   35  Occ=0.000000D+00  E= 8.254515D-01
+              MO Center=  4.7D-01,  5.2D-01, -3.2D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.712185  10 C  py               39      0.646112   9 H  s         
+    17      0.584904   2 C  py               33     -0.551879   6 C  pz        
+    13     -0.505909   2 C  py               48      0.499582  10 C  pz        
+    18      0.435582   2 C  pz               49     -0.435638  11 H  s         
+    29      0.387751   6 C  pz               44     -0.362205  10 C  pz        
+
+ Vector   36  Occ=0.000000D+00  E= 8.618878D-01
+              MO Center=  7.1D-01, -6.2D-01,  4.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.882959   2 C  pz               17     -0.784631   2 C  py        
+    47     -0.708476  10 C  py               34     -0.661926   7 H  s         
+    31      0.506270   6 C  px               14     -0.499702   2 C  pz        
+    36     -0.473431   8 H  s                13      0.415993   2 C  py        
+    45      0.404471  10 C  s                 7     -0.369727   1 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.683189D-01
+              MO Center=  1.7D-01, -2.9D-01,  2.4D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.807634   2 C  px                7      0.797348   1 C  px        
+    12     -0.654654   2 C  px               18     -0.614555   2 C  pz        
+    17      0.550656   2 C  py               48     -0.487568  10 C  pz        
+    36     -0.470261   8 H  s                39     -0.425376   9 H  s         
+     8      0.420561   1 C  py               31      0.410051   6 C  px        
+
+ Vector   38  Occ=0.000000D+00  E= 9.160326D-01
+              MO Center= -2.8D-01, -1.5D-01, -2.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.498323   2 C  py                8     -1.195618   1 C  py        
+    48     -0.908105  10 C  pz               30      0.728119   6 C  s         
+     7      0.710505   1 C  px               16     -0.705310   2 C  px        
+    39     -0.697680   9 H  s                22      0.694006   4 H  s         
+     9     -0.618940   1 C  pz               45     -0.608087  10 C  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.822913D-01
+              MO Center=  5.8D-01,  5.2D-01, -3.6D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.468643  10 C  px               16     -1.183590   2 C  px        
+    52     -1.089272  12 H  s                 6     -0.836904   1 C  s         
+    37     -0.831053   8 H  s                32      0.769479   6 C  py        
+    42     -0.686198  10 C  px               50      0.681627  11 H  s         
+    17     -0.632204   2 C  py               39      0.612983   9 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.982026D-01
+              MO Center= -7.2D-01, -4.6D-01, -2.6D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.047607   1 C  pz                8     -0.946582   1 C  py        
+    24     -0.854352   5 H  s                20      0.821095   3 H  s         
+    30      0.758125   6 C  s                18     -0.690938   2 C  pz        
+    45     -0.600935  10 C  s                 7      0.595828   1 C  px        
+    16     -0.598673   2 C  px               17      0.585635   2 C  py        
+
+ Vector   41  Occ=0.000000D+00  E= 1.020825D+00
+              MO Center= -2.8D-01,  6.2D-01, -7.0D-02, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      0.995462  11 H  s                46      0.863281  10 C  px        
+    49     -0.774258  11 H  s                39     -0.587782   9 H  s         
+    18     -0.577103   2 C  pz               17     -0.494681   2 C  py        
+    16     -0.491417   2 C  px               42     -0.441608  10 C  px        
+    24      0.438221   5 H  s                 8      0.415409   1 C  py        
+
+ Vector   42  Occ=0.000000D+00  E= 1.062971D+00
+              MO Center=  3.1D-01, -3.0D-01,  3.0D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.159913   6 C  py               37     -1.148662   8 H  s         
+    35      1.076437   7 H  s                22      0.899069   4 H  s         
+    31      0.815111   6 C  px               46     -0.786163  10 C  px        
+    50     -0.702986  11 H  s                 8     -0.674105   1 C  py        
+    52      0.633721  12 H  s                28     -0.573079   6 C  py        
+
+ Vector   43  Occ=0.000000D+00  E= 1.077270D+00
+              MO Center= -4.7D-01, -5.1D-01, -2.5D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.104161   3 H  s                22     -0.731907   4 H  s         
+    19     -0.725372   3 H  s                37     -0.701651   8 H  s         
+    39     -0.678387   9 H  s                35      0.674833   7 H  s         
+    32      0.537434   6 C  py               21      0.528005   4 H  s         
+    16     -0.519796   2 C  px               33     -0.479407   6 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.089133D+00
+              MO Center= -8.0D-01, -6.0D-01,  2.5D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.887719   5 H  s                46      0.764147  10 C  px        
+    24     -0.712361   5 H  s                21     -0.563030   4 H  s         
+    31     -0.556223   6 C  px               32     -0.549391   6 C  py        
+    22      0.487887   4 H  s                51     -0.365420  12 H  s         
+    49      0.351332  11 H  s                37      0.347452   8 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.131941D+00
+              MO Center= -9.3D-01, -2.0D-01,  1.5D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.074998   5 H  s                17      0.902803   2 C  py        
+    46      0.742297  10 C  px               47      0.742937  10 C  py        
+     6     -0.660945   1 C  s                49      0.648858  11 H  s         
+    23     -0.635532   5 H  s                30      0.630128   6 C  s         
+    50     -0.593011  11 H  s                 9     -0.582761   1 C  pz        
+
+ Vector   46  Occ=0.000000D+00  E= 1.140027D+00
+              MO Center=  1.0D+00,  2.2D-01,  5.8D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31     -1.071520   6 C  px               47      1.066681  10 C  py        
+    17      0.991995   2 C  py               35      0.974395   7 H  s         
+    52     -0.949665  12 H  s                37      0.784906   8 H  s         
+    16     -0.772287   2 C  px               32      0.717531   6 C  py        
+    51      0.706196  12 H  s                33     -0.659945   6 C  pz        
+
+ Vector   47  Occ=0.000000D+00  E= 1.200143D+00
+              MO Center=  1.6D-01,  2.7D-01, -2.5D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.919939   2 C  px               30     -1.827152   6 C  s         
+    31      1.153907   6 C  px               45      1.063325  10 C  s         
+    17     -1.035612   2 C  py               18      0.818819   2 C  pz        
+    46     -0.819455  10 C  px               15      0.799434   2 C  s         
+     6      0.721962   1 C  s                 8      0.675313   1 C  py        
+
+ Vector   48  Occ=0.000000D+00  E= 1.451833D+00
+              MO Center=  4.5D-01, -4.4D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.578621   6 C  s                16     -1.367871   2 C  px        
+    26     -1.276991   6 C  s                11     -0.884047   2 C  s         
+    15      0.732784   2 C  s                37     -0.716175   8 H  s         
+     2     -0.638572   1 C  s                45      0.583897  10 C  s         
+     7     -0.572976   1 C  px               35     -0.561384   7 H  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.492177D+00
+              MO Center=  7.4D-01, -5.0D-01,  2.6D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.345945   2 C  py               45     -2.213530  10 C  s         
+    32     -2.094857   6 C  py               16      1.977064   2 C  px        
+     6      1.581788   1 C  s                18     -1.478559   2 C  pz        
+    31     -1.446654   6 C  px               33      1.058607   6 C  pz        
+    35     -0.859452   7 H  s                 7      0.724389   1 C  px        
+
+ Vector   50  Occ=0.000000D+00  E= 1.770832D+00
+              MO Center=  1.9D-01, -3.0D-03, -1.4D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.687936   1 C  s                30     -2.447223   6 C  s         
+    45      2.404427  10 C  s                16      1.417387   2 C  px        
+    41     -1.266480  10 C  s                 2     -1.149617   1 C  s         
+    26      1.019242   6 C  s                32     -0.721613   6 C  py        
+    24     -0.499487   5 H  s                52     -0.497617  12 H  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.838706D+00
+              MO Center=  4.3D-01,  1.6D-01,  8.8D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.048182   2 C  s                30     -3.314830   6 C  s         
+    45     -3.065686  10 C  s                11     -1.651371   2 C  s         
+    16      1.482771   2 C  px               41      1.033991  10 C  s         
+    26      0.820015   6 C  s                31      0.774678   6 C  px        
+    32     -0.694093   6 C  py               47      0.669010  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.048881D+00
+              MO Center= -6.5D-01, -1.9D-01, -1.0D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.635941   1 C  s                45     -2.631008  10 C  s         
+    15     -1.984847   2 C  s                17      1.865891   2 C  py        
+     2     -1.640716   1 C  s                16      1.443823   2 C  px        
+    41      1.139443  10 C  s                 7      0.902820   1 C  px        
+    11      0.782036   2 C  s                30      0.758485   6 C  s         
 
 
  center of mass
  --------------
- x =   0.13902896 y =  -0.19954813 z =   0.07558800
+ x =   0.13903127 y =  -0.19954521 z =   0.07558921
 
  moments of inertia (a.u.)
  ------------------
-         199.716266692582         -21.835798855120         -16.156868821885
-         -21.835798855120         235.411164024090          64.070856225317
-         -16.156868821885          64.070856225317         342.944134872247
+         199.716731023195         -21.835826288908         -16.157048918008
+         -21.835826288908         235.409646851679          64.070616624510
+         -16.157048918008          64.070616624510         342.943349714047
 
      Multipole analysis of the density
      ---------------------------------
@@ -27411,19 +42797,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.212579     -1.856026     -1.856026      3.499473
-     1   0 1 0      0.090854      3.163842      3.163842     -6.236830
-     1   0 0 1     -0.045647     -0.978197     -0.978197      1.910747
+     1   1 0 0     -0.212537     -1.856035     -1.856035      3.499532
+     1   0 1 0      0.090890      3.163823      3.163823     -6.236755
+     1   0 0 1     -0.045536     -0.978157     -0.978157      1.910778
 
-     2   2 0 0    -19.395135    -71.284513    -71.284513    123.173891
-     2   1 1 0      0.592021     -6.940124     -6.940124     14.472269
-     2   1 0 1     -0.190681     -4.892508     -4.892508      9.594335
-     2   0 2 0    -19.499072    -60.322809    -60.322809    101.146545
-     2   0 1 1     -0.059143     20.002275     20.002275    -40.063694
-     2   0 0 2    -20.808854    -27.152568    -27.152568     33.496282
+     2   2 0 0    -19.395032    -71.284098    -71.284098    123.173164
+     2   1 1 0      0.591942     -6.940182     -6.940182     14.472307
+     2   1 0 1     -0.190632     -4.892561     -4.892561      9.594490
+     2   0 2 0    -19.498794    -60.322788    -60.322788    101.146782
+     2   0 1 1     -0.059178     20.002180     20.002180    -40.063539
+     2   0 0 2    -20.809059    -27.152685    -27.152685     33.496312
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -27444,28 +42891,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.280090  -1.510762   0.324361   -0.002183  -0.001879  -0.005889
-   2 C       0.265917  -0.220765   0.192285   -0.007769   0.021718  -0.048953
-   3 H      -2.898513  -2.130164  -1.536231    0.001034   0.000863   0.007284
-   4 H      -3.720079  -0.237255   1.051016    0.004289  -0.004578  -0.002443
-   5 H      -2.198043  -3.153899   1.544331   -0.000613   0.005905  -0.003609
-   6 C       2.398123  -1.322695   0.929627   -0.004332  -0.002078  -0.017821
-   7 H       2.388332  -2.976058   2.098868   -0.001501   0.015309   0.003951
-   8 H       4.186648  -0.336847   0.767022   -0.001910  -0.000059  -0.000393
-   9 H       0.329032   0.829133  -2.943793    0.019455  -0.073508  -0.007068
-  10 C       0.332904   2.230854  -1.057909   -0.012772   0.028433   0.054781
-  11 H      -1.081056   3.579743  -0.344730    0.006744   0.007582   0.023210
-  12 H       2.192027   3.128728  -1.055929   -0.000442   0.002292  -0.003049
+   1 C      -2.280078  -1.510758   0.324363   -0.002181  -0.001874  -0.005882
+   2 C       0.265932  -0.220778   0.192271   -0.007757   0.021707  -0.048949
+   3 H      -2.898523  -2.130165  -1.536242    0.001033   0.000862   0.007279
+   4 H      -3.720070  -0.237258   1.051020    0.004290  -0.004580  -0.002444
+   5 H      -2.198038  -3.153902   1.544323   -0.000614   0.005905  -0.003609
+   6 C       2.398111  -1.322689   0.929632   -0.004349  -0.002070  -0.017826
+   7 H       2.388326  -2.976054   2.098874   -0.001500   0.015307   0.003954
+   8 H       4.186648  -0.336843   0.767036   -0.001906  -0.000058  -0.000394
+   9 H       0.329017   0.829126  -2.943811    0.019455  -0.073506  -0.007067
+  10 C       0.332901   2.230871  -1.057894   -0.012771   0.028436   0.054778
+  11 H      -1.081048   3.579744  -0.344710    0.006746   0.007580   0.023210
+  12 H       2.192024   3.128719  -1.055944   -0.000444   0.002291  -0.003049
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     8
- neb: final energy  -156.31914782581481     
+ neb: final energy  -156.31914521116920     
  neb: running bead                     9
 
                                  NWChem DFT Module
@@ -27475,6 +42922,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -27491,9 +42948,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -27522,7 +42979,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -27534,313 +42991,573 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    180.1
-   Time prior to 1st pass:    180.1
+   Time after variat. SCF:     31.8
+   Time prior to 1st pass:     31.8
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215829
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.933D+05 #integrals = 8.867D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1151002
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3602892247 -2.77D+02  3.11D-04  2.30D-04   180.8
- d= 0,ls=0.0,diis     2   -156.3603289405 -3.97D-05  7.10D-05  5.74D-06   181.1
- d= 0,ls=0.0,diis     3   -156.3603286564  2.84D-07  4.46D-05  8.93D-06   181.4
- d= 0,ls=0.0,diis     4   -156.3603297522 -1.10D-06  1.27D-05  4.26D-07   181.7
- d= 0,ls=0.0,diis     5   -156.3603298067 -5.45D-08  3.20D-06  4.90D-08   182.0
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3603298129 -6.22D-09  5.59D-07  4.46D-10   182.2
- d= 0,ls=0.0,diis     7   -156.3603298130 -7.26D-11  2.39D-07  4.47D-11   182.5
+ d= 0,ls=0.0,diis     1   -156.3602882857 -2.77D+02  3.12D-04  2.31D-04    31.9
+ d= 0,ls=0.0,diis     2   -156.3603280270 -3.97D-05  7.14D-05  5.81D-06    31.9
+ d= 0,ls=0.0,diis     3   -156.3603277358  2.91D-07  4.48D-05  9.05D-06    31.9
+ d= 0,ls=0.0,diis     4   -156.3603288464 -1.11D-06  1.27D-05  4.28D-07    32.0
+ d= 0,ls=0.0,diis     5   -156.3603289011 -5.47D-08  3.20D-06  4.92D-08    32.0
 
 
-         Total DFT energy =     -156.360329813001
-      One electron energy =     -446.597530869042
-           Coulomb energy =      194.577589814093
-    Exchange-Corr. energy =      -24.610084316344
- Nuclear repulsion energy =      120.269695558292
+         Total DFT energy =     -156.360328901115
+      One electron energy =     -446.597992752874
+           Coulomb energy =      194.578094373793
+    Exchange-Corr. energy =      -24.610114759872
+ Nuclear repulsion energy =      120.269684237838
 
- Numeric. integr. density =       32.000012203339
+ Numeric. integr. density =       32.000012200742
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009567D+01
+ Vector    1  Occ=2.000000D+00  E=-1.012585D+01
+              MO Center=  1.6D-01, -1.5D-01,  9.9D-02, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985238   2 C  s                11      0.110334   2 C  s         
+    15     -0.096691   2 C  s                30      0.033681   6 C  s         
+    40     -0.028199  10 C  s                 1     -0.025616   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011413D+01
+              MO Center=  1.7D-01,  1.1D+00, -6.1D-01, r^2= 1.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.978240  10 C  s                 1     -0.124304   1 C  s         
+    41      0.112104  10 C  s                45     -0.095567  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011196D+01
+              MO Center= -1.2D+00, -7.9D-01,  1.7D-01, r^2= 1.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.978116   1 C  s                40      0.122851  10 C  s         
+     2      0.111431   1 C  s                 6     -0.093348   1 C  s         
+    10      0.028474   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009566D+01
               MO Center=  1.3D+00, -6.9D-01,  5.8D-01, r^2= 3.0D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985257   6 C  s         
+    25      0.985257   6 C  s                26      0.106640   6 C  s         
+    30     -0.081744   6 C  s                15      0.025159   2 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.105258D-01
+ Vector    5  Occ=2.000000D+00  E=-8.105254D-01
               MO Center=  1.2D-01, -7.3D-02,  1.0D-02, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.333897   2 C  s                45      0.256807  10 C  s         
-     6      0.220823   1 C  s                30      0.188106   6 C  s         
+    15      0.333896   2 C  s                45      0.256803  10 C  s         
+     6      0.220823   1 C  s                30      0.188111   6 C  s         
     11      0.171089   2 C  s                10     -0.163241   2 C  s         
+    26      0.108734   6 C  s                40     -0.106917  10 C  s         
+    41      0.105300  10 C  s                25     -0.098298   6 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.933942D-01
+ Vector    6  Occ=2.000000D+00  E=-6.933936D-01
               MO Center= -5.7D-01, -1.0D-01, -1.1D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.511643   1 C  s                45     -0.411808  10 C  s         
-     1     -0.166609   1 C  s                 2      0.157162   1 C  s         
+     6      0.511644   1 C  s                45     -0.411804  10 C  s         
+     1     -0.166609   1 C  s                 2      0.157163   1 C  s         
+    40      0.133767  10 C  s                41     -0.125566  10 C  s         
+    13     -0.109435   2 C  py               23      0.101518   5 H  s         
+    12     -0.094747   2 C  px               19      0.095117   3 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.773691D-01
+ Vector    7  Occ=2.000000D+00  E=-6.773701D-01
               MO Center=  5.1D-01, -1.8D-01,  1.7D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.417947   6 C  s                45     -0.332464  10 C  s         
-     6     -0.218901   1 C  s                26      0.176107   6 C  s         
-    25     -0.167624   6 C  s                12      0.154347   2 C  px        
+    30      0.417943   6 C  s                45     -0.332470  10 C  s         
+     6     -0.218899   1 C  s                26      0.176106   6 C  s         
+    25     -0.167623   6 C  s                12      0.154346   2 C  px        
+    40      0.108367  10 C  s                41     -0.104104  10 C  s         
+    13     -0.099765   2 C  py               34      0.100053   7 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.182795D-01
+ Vector    8  Occ=2.000000D+00  E=-5.182790D-01
               MO Center=  4.2D-01, -2.0D-01,  2.0D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468602   2 C  s                30     -0.269253   6 C  s         
-    45     -0.217346  10 C  s                 6     -0.183180   1 C  s         
-    27     -0.176772   6 C  px               43     -0.154765  10 C  py        
+    15      0.468600   2 C  s                30     -0.269251   6 C  s         
+    45     -0.217344  10 C  s                 6     -0.183181   1 C  s         
+    27     -0.176773   6 C  px               43     -0.154763  10 C  py        
+     3      0.148183   1 C  px               11      0.135308   2 C  s         
+    10     -0.132449   2 C  s                36     -0.125767   8 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.528182D-01
+ Vector    9  Occ=2.000000D+00  E=-4.528183D-01
               MO Center=  1.5D-01,  8.3D-02,  3.8D-03, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.197136  10 C  py               49      0.163141  11 H  s         
+    43      0.197133  10 C  py               49      0.163138  11 H  s         
+    28     -0.147592   6 C  py               14      0.132895   2 C  pz        
+     3      0.131881   1 C  px               27     -0.131693   6 C  px        
+    47      0.129580  10 C  py                5      0.127924   1 C  pz        
+    50      0.127600  11 H  s                36     -0.120205   8 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.464926D-01
+ Vector   10  Occ=2.000000D+00  E=-4.464927D-01
               MO Center=  3.0D-01, -1.7D-01,  1.2D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.204345   2 C  px               42      0.197526  10 C  px        
-     4     -0.173643   1 C  py               27     -0.171074   6 C  px        
+    12      0.204346   2 C  px               42      0.197525  10 C  px        
+     4     -0.173636   1 C  py               27     -0.171070   6 C  px        
+    30     -0.148893   6 C  s                51      0.148255  12 H  s         
+    16      0.143907   2 C  px               46      0.143261  10 C  px        
+    23      0.135610   5 H  s                28      0.128914   6 C  py        
 
  Vector   11  Occ=2.000000D+00  E=-4.387928D-01
               MO Center= -1.4D-01,  2.3D-02, -1.3D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.227343  10 C  pz               28      0.158272   6 C  py        
-    38     -0.158884   9 H  s                48      0.158775  10 C  pz        
-    13      0.153654   2 C  py                4      0.150090   1 C  py        
+    44      0.227342  10 C  pz               28      0.158262   6 C  py        
+    38     -0.158884   9 H  s                48      0.158776  10 C  pz        
+    13      0.153649   2 C  py                4      0.150102   1 C  py        
+    21      0.146644   4 H  s                39     -0.143395   9 H  s         
+    22      0.127706   4 H  s                 3     -0.121749   1 C  px        
 
- Vector   12  Occ=2.000000D+00  E=-3.926913D-01
+ Vector   12  Occ=2.000000D+00  E=-3.926905D-01
               MO Center= -8.8D-01, -1.6D-01, -2.4D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.295475   1 C  pz                9      0.234589   1 C  pz        
-    19     -0.203434   3 H  s                20     -0.185928   3 H  s         
-    44     -0.158011  10 C  pz        
+     5      0.295473   1 C  pz                9      0.234589   1 C  pz        
+    19     -0.203433   3 H  s                20     -0.185929   3 H  s         
+    44     -0.158007  10 C  pz               21      0.146608   4 H  s         
+    43     -0.143258  10 C  py               49     -0.138357  11 H  s         
+    22      0.130365   4 H  s                48     -0.130366  10 C  pz        
 
- Vector   13  Occ=2.000000D+00  E=-3.694932D-01
+ Vector   13  Occ=2.000000D+00  E=-3.694939D-01
               MO Center= -3.8D-01, -5.2D-01,  2.5D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.231569   1 C  py               23     -0.207434   5 H  s         
-    24     -0.195749   5 H  s                 8      0.188897   1 C  py        
+     4      0.231565   1 C  py               23     -0.207433   5 H  s         
+    24     -0.195748   5 H  s                 8      0.188894   1 C  py        
     27     -0.177659   6 C  px               42      0.154910  10 C  px        
+     3     -0.145064   1 C  px                5     -0.138350   1 C  pz        
+    21      0.136505   4 H  s                22      0.132982   4 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.526926D-01
+ Vector   14  Occ=2.000000D+00  E=-3.526936D-01
               MO Center=  1.2D-01,  4.5D-01, -2.5D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.255695  10 C  px               12      0.251780   2 C  px        
-     3     -0.215715   1 C  px               46     -0.214482  10 C  px        
-    52     -0.191442  12 H  s                51     -0.183265  12 H  s         
-    27     -0.174086   6 C  px                7     -0.167885   1 C  px        
-    16      0.156441   2 C  px        
+    42     -0.255696  10 C  px               12      0.251779   2 C  px        
+     3     -0.215712   1 C  px               46     -0.214482  10 C  px        
+    52     -0.191438  12 H  s                51     -0.183264  12 H  s         
+    27     -0.174085   6 C  px                7     -0.167883   1 C  px        
+    16      0.156440   2 C  px               39      0.127640   9 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.331403D-01
+ Vector   15  Occ=2.000000D+00  E=-3.331385D-01
               MO Center=  3.9D-01, -1.4D-01,  9.9D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.263942   2 C  py               43     -0.202762  10 C  py        
-    44      0.200465  10 C  pz               17      0.187608   2 C  py        
-    35      0.179241   7 H  s                28     -0.162167   6 C  py        
-    34      0.162292   7 H  s                48      0.157551  10 C  pz        
+    13      0.263945   2 C  py               43     -0.202764  10 C  py        
+    44      0.200465  10 C  pz               17      0.187613   2 C  py        
+    35      0.179235   7 H  s                28     -0.162161   6 C  py        
+    34      0.162288   7 H  s                48      0.157553  10 C  pz        
+    47     -0.148512  10 C  py                3     -0.144391   1 C  px        
 
- Vector   16  Occ=2.000000D+00  E=-2.374911D-01
+ Vector   16  Occ=2.000000D+00  E=-2.374919D-01
               MO Center=  6.2D-01, -3.7D-01,  2.3D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.315977   6 C  pz               18      0.292825   2 C  pz        
-    29      0.287830   6 C  pz               14      0.284324   2 C  pz        
-    32      0.204960   6 C  py               28      0.194261   6 C  py        
+    33      0.315973   6 C  pz               18      0.292826   2 C  pz        
+    29      0.287827   6 C  pz               14      0.284325   2 C  pz        
+    32      0.204961   6 C  py               28      0.194263   6 C  py        
+    39      0.147549   9 H  s                20      0.126118   3 H  s         
+    17      0.115956   2 C  py               22     -0.114604   4 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 4.026469D-02
+ Vector   17  Occ=0.000000D+00  E= 4.026648D-02
               MO Center=  5.2D-01, -3.8D-01,  2.2D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.572597   2 C  pz               33     -0.533247   6 C  pz        
-    32     -0.346256   6 C  py               14      0.336269   2 C  pz        
-    20      0.327247   3 H  s                29     -0.281017   6 C  pz        
-    17      0.274149   2 C  py               39      0.259862   9 H  s         
-    50     -0.234058  11 H  s                22     -0.226835   4 H  s         
+    18      0.572600   2 C  pz               33     -0.533252   6 C  pz        
+    32     -0.346256   6 C  py               14      0.336268   2 C  pz        
+    20      0.327250   3 H  s                29     -0.281019   6 C  pz        
+    17      0.274145   2 C  py               39      0.259862   9 H  s         
+    50     -0.234063  11 H  s                22     -0.226847   4 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.148431D-01
+ Vector   18  Occ=0.000000D+00  E= 1.148418D-01
               MO Center= -2.9D-01,  2.5D-01, -4.2D-01, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.299903  10 C  s                 6      1.123349   1 C  s         
-    39     -0.865378   9 H  s                50     -0.669209  11 H  s         
-    20     -0.643876   3 H  s                22     -0.626884   4 H  s         
-    30      0.560266   6 C  s                52     -0.534289  12 H  s         
-    24     -0.508008   5 H  s                37     -0.439172   8 H  s         
+    45      1.299912  10 C  s                 6      1.123306   1 C  s         
+    39     -0.865472   9 H  s                50     -0.669196  11 H  s         
+    20     -0.643887   3 H  s                22     -0.626878   4 H  s         
+    30      0.560219   6 C  s                52     -0.534224  12 H  s         
+    24     -0.507952   5 H  s                37     -0.439107   8 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.487987D-01
+ Vector   19  Occ=0.000000D+00  E= 1.487989D-01
               MO Center=  2.2D-01,  1.2D-01, -1.4D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.922289  12 H  s                24      0.915073   5 H  s         
-    46     -0.768238  10 C  px               39     -0.741136   9 H  s         
-    37      0.570039   8 H  s                50     -0.502155  11 H  s         
-    30     -0.456709   6 C  s                31     -0.443285   6 C  px        
-     8      0.434922   1 C  py               35      0.430097   7 H  s         
+    52      0.922268  12 H  s                24      0.915167   5 H  s         
+    46     -0.768182  10 C  px               39     -0.741147   9 H  s         
+    37      0.570052   8 H  s                50     -0.502019  11 H  s         
+    30     -0.456795   6 C  s                31     -0.443286   6 C  px        
+     8      0.434948   1 C  py               35      0.430198   7 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.695522D-01
+ Vector   20  Occ=0.000000D+00  E= 1.695534D-01
               MO Center=  4.7D-01, -5.5D-01,  4.9D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.017353   7 H  s                37     -0.902702   8 H  s         
-    24      0.735979   5 H  s                 8      0.685081   1 C  py        
-    32      0.660572   6 C  py               22     -0.510588   4 H  s         
-    52     -0.497448  12 H  s                31      0.394745   6 C  px        
-     6      0.374737   1 C  s                46      0.374474  10 C  px        
+    35      1.017319   7 H  s                37     -0.902717   8 H  s         
+    24      0.735906   5 H  s                 8      0.685085   1 C  py        
+    32      0.660552   6 C  py               22     -0.510687   4 H  s         
+    52     -0.497451  12 H  s                31      0.394752   6 C  px        
+     6      0.374901   1 C  s                46      0.374493  10 C  px        
 
- Vector   21  Occ=0.000000D+00  E= 1.810299D-01
+ Vector   21  Occ=0.000000D+00  E= 1.810275D-01
               MO Center= -8.3D-01,  8.1D-02, -2.7D-01, r^2= 5.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.721808   1 C  s                45     -1.268664  10 C  s         
-    22     -1.195580   4 H  s                39      0.845956   9 H  s         
-    20     -0.791223   3 H  s                52      0.771809  12 H  s         
-     7     -0.498348   1 C  px               24     -0.454724   5 H  s         
-    48      0.396950  10 C  pz               46     -0.250229  10 C  px        
+     6      1.721710   1 C  s                45     -1.268474  10 C  s         
+    22     -1.195562   4 H  s                39      0.845998   9 H  s         
+    20     -0.791236   3 H  s                52      0.771839  12 H  s         
+     7     -0.498396   1 C  px               24     -0.454657   5 H  s         
+    48      0.397069  10 C  pz               46     -0.250342  10 C  px        
 
- Vector   22  Occ=0.000000D+00  E= 1.892546D-01
+ Vector   22  Occ=0.000000D+00  E= 1.892542D-01
               MO Center= -4.4D-01,  3.8D-01, -3.2D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.256693  11 H  s                20     -0.790970   3 H  s         
-    39     -0.760757   9 H  s                48     -0.737049  10 C  pz        
-     6      0.733012   1 C  s                47     -0.726353  10 C  py        
-    30     -0.617842   6 C  s                24     -0.551516   5 H  s         
-     8     -0.504503   1 C  py               22      0.451328   4 H  s         
+    50      1.256814  11 H  s                20     -0.791060   3 H  s         
+    39     -0.760578   9 H  s                48     -0.736996  10 C  pz        
+     6      0.733123   1 C  s                47     -0.726377  10 C  py        
+    30     -0.617620   6 C  s                24     -0.551518   5 H  s         
+     8     -0.504500   1 C  py               22      0.451308   4 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 1.987045D-01
+ Vector   23  Occ=0.000000D+00  E= 1.987083D-01
               MO Center=  1.1D+00, -1.8D-01,  4.6D-01, r^2= 5.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.769443   6 C  s                45     -1.097523  10 C  s         
-    37     -1.078396   8 H  s                35     -1.033926   7 H  s         
-    52      0.784121  12 H  s                 6     -0.585681   1 C  s         
-    50      0.571438  11 H  s                24      0.453267   5 H  s         
-    16     -0.361210   2 C  px               48     -0.348421  10 C  pz        
+    30      1.769535   6 C  s                45     -1.097576  10 C  s         
+    37     -1.078434   8 H  s                35     -1.034000   7 H  s         
+    52      0.784142  12 H  s                 6     -0.585694   1 C  s         
+    50      0.571292  11 H  s                24      0.453357   5 H  s         
+    16     -0.361221   2 C  px               48     -0.348292  10 C  pz        
 
- Vector   24  Occ=0.000000D+00  E= 2.088435D-01
+ Vector   24  Occ=0.000000D+00  E= 2.088413D-01
               MO Center= -1.1D+00, -2.5D-01, -3.9D-01, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.360601   3 H  s                 9      1.122969   1 C  pz        
-    22     -0.941291   4 H  s                50      0.721158  11 H  s         
-    39     -0.710712   9 H  s                48     -0.582019  10 C  pz        
-    15      0.417981   2 C  s                24     -0.400625   5 H  s         
-    45     -0.382521  10 C  s                47     -0.300216  10 C  py        
+    20      1.360505   3 H  s                 9      1.122946   1 C  pz        
+    22     -0.941329   4 H  s                50      0.721228  11 H  s         
+    39     -0.710644   9 H  s                48     -0.582012  10 C  pz        
+    15      0.417965   2 C  s                24     -0.400679   5 H  s         
+    45     -0.382698  10 C  s                47     -0.300226  10 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.361015D-01
+ Vector   25  Occ=0.000000D+00  E= 2.361036D-01
               MO Center=  1.7D-01, -2.6D-01,  3.2D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.101005   5 H  s                52     -0.963720  12 H  s         
-    35     -0.848556   7 H  s                46      0.826701  10 C  px        
-    37      0.699306   8 H  s                50      0.674090  11 H  s         
-     8      0.647542   1 C  py               22     -0.628959   4 H  s         
-    45      0.573666  10 C  s                 7     -0.568676   1 C  px        
+    24      1.100981   5 H  s                52     -0.963770  12 H  s         
+    35     -0.848530   7 H  s                46      0.826730  10 C  px        
+    37      0.699337   8 H  s                50      0.674105  11 H  s         
+     8      0.647535   1 C  py               22     -0.628951   4 H  s         
+    45      0.573732  10 C  s                 7     -0.568675   1 C  px        
 
- Vector   26  Occ=0.000000D+00  E= 2.583578D-01
+ Vector   26  Occ=0.000000D+00  E= 2.583565D-01
               MO Center= -2.8D-01, -5.2D-02, -6.8D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.921839   2 C  s                45     -1.114622  10 C  s         
-     6     -1.064132   1 C  s                47      1.005122  10 C  py        
-     7     -0.965764   1 C  px               30     -0.761779   6 C  s         
-     8     -0.643607   1 C  py               16     -0.624827   2 C  px        
-    31      0.378421   6 C  px               48     -0.360035  10 C  pz        
+    15      2.921801   2 C  s                45     -1.114591  10 C  s         
+     6     -1.064107   1 C  s                47      1.005107  10 C  py        
+     7     -0.965757   1 C  px               30     -0.761819   6 C  s         
+     8     -0.643607   1 C  py               16     -0.624836   2 C  px        
+    31      0.378396   6 C  px               48     -0.360050  10 C  pz        
 
- Vector   27  Occ=0.000000D+00  E= 3.470374D-01
+ Vector   27  Occ=0.000000D+00  E= 3.470379D-01
               MO Center=  2.9D-01, -6.3D-02,  5.2D-02, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.849423   2 C  py               45     -1.405727  10 C  s         
-    16      1.395860   2 C  px                7      1.264254   1 C  px        
-    47      1.263452  10 C  py               32     -1.229924   6 C  py        
-     6      1.150519   1 C  s                37      1.121466   8 H  s         
-    35     -1.103882   7 H  s                18     -0.755651   2 C  pz        
+    17      1.849404   2 C  py               45     -1.405666  10 C  s         
+    16      1.395839   2 C  px                7      1.264248   1 C  px        
+    47      1.263442  10 C  py               32     -1.229950   6 C  py        
+     6      1.150497   1 C  s                37      1.121514   8 H  s         
+    35     -1.103924   7 H  s                18     -0.755631   2 C  pz        
 
- Vector   28  Occ=0.000000D+00  E= 4.392758D-01
+ Vector   28  Occ=0.000000D+00  E= 4.392793D-01
               MO Center=  1.0D+00, -5.7D-01,  4.7D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.902735   6 C  s                16     -2.555572   2 C  px        
-    31     -2.456058   6 C  px               15     -2.311451   2 C  s         
-    17      1.374985   2 C  py               18     -1.185911   2 C  pz        
-    32      1.136793   6 C  py               33     -1.060706   6 C  pz        
-     8     -0.850245   1 C  py               46      0.838297  10 C  px        
+    30      2.902784   6 C  s                16     -2.555576   2 C  px        
+    31     -2.456079   6 C  px               15     -2.311544   2 C  s         
+    17      1.374971   2 C  py               18     -1.185933   2 C  pz        
+    32      1.136798   6 C  py               33     -1.060754   6 C  pz        
+     8     -0.850232   1 C  py               46      0.838289  10 C  px        
 
- Vector   29  Occ=0.000000D+00  E= 6.472814D-01
+ Vector   29  Occ=0.000000D+00  E= 6.472798D-01
               MO Center= -4.7D-01,  1.3D-01, -2.0D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.606265   1 C  py               46     -0.606568  10 C  px        
-    42      0.474032  10 C  px                4     -0.466214   1 C  py        
-    47     -0.379945  10 C  py                9     -0.376654   1 C  pz        
-    15     -0.366166   2 C  s                23      0.365698   5 H  s         
-    51      0.349611  12 H  s                 5      0.273535   1 C  pz        
+     8      0.606249   1 C  py               46     -0.606570  10 C  px        
+    42      0.474034  10 C  px                4     -0.466212   1 C  py        
+    47     -0.379916  10 C  py                9     -0.376643   1 C  pz        
+    15     -0.366170   2 C  s                23      0.365694   5 H  s         
+    51      0.349616  12 H  s                 5      0.273535   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.888500D-01
+              MO Center= -2.2D-01, -3.9D-01,  8.6D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.966709   1 C  px                3     -0.649799   1 C  px        
+    32     -0.542535   6 C  py               16      0.530317   2 C  px        
+    46     -0.435613  10 C  px               31     -0.386138   6 C  px        
+    47      0.367808  10 C  py               43     -0.314807  10 C  py        
+    48     -0.310429  10 C  pz                6      0.308017   1 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.107393D-01
+              MO Center=  3.3D-01, -2.9D-01,  1.8D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.704847  10 C  py                9      0.646213   1 C  pz        
+    29     -0.626110   6 C  pz               33      0.568335   6 C  pz        
+    14     -0.397701   2 C  pz               43     -0.337604  10 C  py        
+     5     -0.328659   1 C  pz               16     -0.316679   2 C  px        
+    17      0.318213   2 C  py               19      0.268611   3 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.192959D-01
+              MO Center=  2.4D-02,  1.2D-01, -3.0D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.801346   2 C  px               47     -0.752318  10 C  py        
+     8      0.642298   1 C  py                7      0.628227   1 C  px        
+    15     -0.580863   2 C  s                43      0.519312  10 C  py        
+    48      0.510676  10 C  pz               30     -0.469875   6 C  s         
+     3     -0.443313   1 C  px               44     -0.437652  10 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.702772D-01
+              MO Center= -1.3D-01,  1.9D-01, -8.9D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.942808  10 C  pz               47      0.693305  10 C  py        
+     9     -0.649603   1 C  pz               44     -0.627074  10 C  pz        
+     8     -0.522057   1 C  py               18     -0.444947   2 C  pz        
+     5      0.400021   1 C  pz               33      0.370311   6 C  pz        
+    19     -0.318484   3 H  s                21      0.314648   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.236670D-01
+              MO Center=  4.7D-01, -1.5D-01,  2.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30     -0.795448   6 C  s                16      0.784214   2 C  px        
+    17     -0.723664   2 C  py               32      0.576591   6 C  py        
+    48     -0.544794  10 C  pz               28     -0.525831   6 C  py        
+    33      0.505681   6 C  pz                9     -0.482268   1 C  pz        
+    29     -0.448552   6 C  pz               46     -0.434876  10 C  px        
+
+ Vector   35  Occ=0.000000D+00  E= 8.385424D-01
+              MO Center=  3.7D-01,  2.7D-01,  7.6D-03, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.966603   2 C  px               30     -0.666110   6 C  s         
+    13     -0.638059   2 C  py                9     -0.593529   1 C  pz        
+    17      0.588357   2 C  py               47      0.552146  10 C  py        
+    33     -0.498519   6 C  pz                6      0.464384   1 C  s         
+     8      0.445753   1 C  py               51     -0.436452  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.569971D-01
+              MO Center=  9.7D-01, -4.4D-01,  5.0D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16     -0.648583   2 C  px               36      0.651378   8 H  s         
+    12      0.622081   2 C  px                7     -0.558918   1 C  px        
+    31     -0.561332   6 C  px               34      0.456648   7 H  s         
+    33     -0.430645   6 C  pz               27      0.386553   6 C  px        
+    30     -0.297270   6 C  s                48      0.283966  10 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.724385D-01
+              MO Center= -8.4D-02, -5.6D-01,  3.0D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.498590   2 C  pz                9     -0.841704   1 C  pz        
+    17     -0.715540   2 C  py               14     -0.695033   2 C  pz        
+    45      0.652855  10 C  s                47     -0.651129  10 C  py        
+    30     -0.634876   6 C  s                 7     -0.557584   1 C  px        
+    16      0.532955   2 C  px               46     -0.510872  10 C  px        
+
+ Vector   38  Occ=0.000000D+00  E= 9.289317D-01
+              MO Center= -1.9D-01, -9.4D-02, -1.4D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17     -1.182460   2 C  py                8      1.116182   1 C  py        
+    48      1.064487  10 C  pz               16      0.865843   2 C  px        
+    30     -0.700195   6 C  s                 9      0.694142   1 C  pz        
+    47      0.692789  10 C  py                7     -0.667000   1 C  px        
+    22     -0.667255   4 H  s                46     -0.634021  10 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 9.845094D-01
+              MO Center= -5.7D-01,  1.5D-01, -3.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.077904   2 C  px               30     -0.895721   6 C  s         
+    46     -0.703816  10 C  px               50     -0.685067  11 H  s         
+     8      0.660154   1 C  py               38      0.566377   9 H  s         
+    18      0.553199   2 C  pz               20     -0.490098   3 H  s         
+     9     -0.480104   1 C  pz               19      0.476623   3 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.917981D-01
+              MO Center=  1.9D-01,  7.9D-02, -8.0D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.408947  10 C  px               17     -1.036220   2 C  py        
+    52     -0.908961  12 H  s                 9     -0.847644   1 C  pz        
+    16     -0.769135   2 C  px               37     -0.748276   8 H  s         
+     8      0.741642   1 C  py                6     -0.730442   1 C  s         
+    45      0.726098  10 C  s                24      0.683212   5 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.038843D+00
+              MO Center= -5.1D-01,  2.1D-01, -3.9D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.727671   9 H  s                20      0.694300   3 H  s         
+    18      0.668509   2 C  pz               50     -0.599524  11 H  s         
+    38     -0.551837   9 H  s                49      0.529702  11 H  s         
+    19     -0.503806   3 H  s                21      0.486341   4 H  s         
+    31      0.486148   6 C  px                5     -0.453791   1 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.058584D+00
+              MO Center=  8.4D-01, -4.3D-01,  4.3D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.388443   6 C  py               37     -1.290543   8 H  s         
+    35      1.254232   7 H  s                31      0.951118   6 C  px        
+    46     -0.787494  10 C  px               28     -0.674820   6 C  py        
+    22      0.645850   4 H  s                52      0.606815  12 H  s         
+    33     -0.572267   6 C  pz                8     -0.566393   1 C  py        
+
+ Vector   43  Occ=0.000000D+00  E= 1.080625D+00
+              MO Center= -6.5D-01, -6.0D-02, -6.7D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.046560   3 H  s                39     -0.982206   9 H  s         
+    22     -0.725956   4 H  s                19     -0.713516   3 H  s         
+    16     -0.632034   2 C  px               38      0.614534   9 H  s         
+    50      0.480358  11 H  s                51     -0.477252  12 H  s         
+    48     -0.463788  10 C  pz                8      0.442232   1 C  py        
+
+ Vector   44  Occ=0.000000D+00  E= 1.085432D+00
+              MO Center= -6.9D-01, -1.5D-01,  1.9D-01, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.769326   5 H  s                22      0.672381   4 H  s         
+    21     -0.599227   4 H  s                24     -0.594463   5 H  s         
+    32     -0.561019   6 C  py               49      0.555782  11 H  s         
+    46      0.520883  10 C  px               50     -0.489521  11 H  s         
+     9     -0.478685   1 C  pz               31     -0.476067   6 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.120470D+00
+              MO Center= -2.0D-01, -4.7D-01,  2.2D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.122257   5 H  s                23     -0.776280   5 H  s         
+    35     -0.638983   7 H  s                51     -0.612782  12 H  s         
+    30      0.547725   6 C  s                 6     -0.516322   1 C  s         
+    52      0.493596  12 H  s                31      0.453571   6 C  px        
+    37     -0.435062   8 H  s                 9     -0.432015   1 C  pz        
+
+ Vector   46  Occ=0.000000D+00  E= 1.139253D+00
+              MO Center=  3.5D-01,  5.5D-01, -1.9D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.145323  10 C  py               52     -1.069550  12 H  s         
+    17      1.000171   2 C  py               16     -0.904822   2 C  px        
+    31     -0.754806   6 C  px               50     -0.649098  11 H  s         
+    18     -0.618966   2 C  pz               37      0.618226   8 H  s         
+    30      0.554488   6 C  s                32      0.553641   6 C  py        
+
+ Vector   47  Occ=0.000000D+00  E= 1.174801D+00
+              MO Center= -7.3D-02, -1.7D-01, -1.1D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.557555   2 C  px               30     -1.569197   6 C  s         
+    31      1.280425   6 C  px               17     -1.249572   2 C  py        
+    45      1.018724  10 C  s                18      1.002038   2 C  pz        
+     8      0.858658   1 C  py               12     -0.610943   2 C  px        
+    35     -0.599257   7 H  s                15      0.581827   2 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.431695D+00
+              MO Center=  5.1D-01, -3.6D-01,  2.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.385848   6 C  s                26     -1.276954   6 C  s         
+    11     -0.932036   2 C  s                15      0.900291   2 C  s         
+    16     -0.811042   2 C  px               35     -0.649103   7 H  s         
+    37     -0.616971   8 H  s                 2     -0.555143   1 C  s         
+     6      0.525437   1 C  s                41     -0.494324  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.510024D+00
+              MO Center=  6.7D-01, -4.6D-01,  3.0D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.189490   2 C  py               16      2.304900   2 C  px        
+    32     -2.207407   6 C  py               45     -1.711985  10 C  s         
+    31     -1.464335   6 C  px                6      1.405316   1 C  s         
+    18     -1.373714   2 C  pz               33      1.029414   6 C  pz        
+     7      0.860084   1 C  px               35     -0.767875   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.758204D+00
+              MO Center=  3.8D-01, -2.5D-01,  1.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.504069   6 C  s                 6     -2.200693   1 C  s         
+    45     -1.840135  10 C  s                16     -1.675029   2 C  px        
+    15     -1.490969   2 C  s                26     -1.267247   6 C  s         
+     2      1.026405   1 C  s                41      0.980721  10 C  s         
+    31     -0.831298   6 C  px               32      0.660181   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.891109D+00
+              MO Center=  1.9D-01,  3.6D-02,  5.1D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.187722   2 C  s                45     -2.951589  10 C  s         
+    30     -2.566024   6 C  s                 6     -2.045224   1 C  s         
+    11     -1.657544   2 C  s                41      1.045661  10 C  s         
+     2      0.723502   1 C  s                31      0.674492   6 C  px        
+    47      0.622821  10 C  py               16      0.613761   2 C  px        
+
+ Vector   52  Occ=0.000000D+00  E= 2.053463D+00
+              MO Center= -5.7D-01,  5.2D-02, -1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.421798   1 C  s                45     -3.850871  10 C  s         
+    17      2.266693   2 C  py               16      1.795806   2 C  px        
+     2     -1.564184   1 C  s                41      1.431918  10 C  s         
+    47      0.902926  10 C  py                7      0.848275   1 C  px        
+    18     -0.828461   2 C  pz               32     -0.749575   6 C  py        
 
 
  center of mass
  --------------
- x =   0.15697235 y =  -0.23035760 z =   0.08546929
+ x =   0.15697956 y =  -0.23035601 z =   0.08547136
 
  moments of inertia (a.u.)
  ------------------
-         208.193482168893         -23.773651397605         -21.315677267920
-         -23.773651397605         243.543916957997          72.260293509950
-         -21.315677267920          72.260293509950         339.815333494551
+         208.194137151345         -23.773538009651         -21.316130543280
+         -23.773538009651         243.543686994251          72.260296427073
+         -21.316130543280          72.260296427073         339.815368288395
 
      Multipole analysis of the density
      ---------------------------------
@@ -27849,257 +43566,18 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.170400     -2.063725     -2.063725      3.957050
-     1   0 1 0      0.068287      3.545397      3.545397     -7.022506
-     1   0 0 1     -0.068962     -1.115847     -1.115847      2.162732
+     1   1 0 0     -0.170376     -2.063805     -2.063805      3.957234
+     1   0 1 0      0.068296      3.545381      3.545381     -7.022466
+     1   0 0 1     -0.068926     -1.115855     -1.115855      2.162784
 
-     2   2 0 0    -19.226496    -70.720503    -70.720503    122.214511
-     2   1 1 0      0.471135     -7.412808     -7.412808     15.296750
-     2   1 0 1      0.009216     -6.474062     -6.474062     12.957340
-     2   0 2 0    -19.501996    -60.375874    -60.375874    101.249752
-     2   0 1 1     -0.405630     22.643505     22.643505    -45.692640
-     2   0 0 2    -20.472082    -30.042919    -30.042919     39.613756
+     2   2 0 0    -19.226451    -70.720359    -70.720359    122.214266
+     2   1 1 0      0.471113     -7.412762     -7.412762     15.296636
+     2   1 0 1      0.009202     -6.474206     -6.474206     12.957614
+     2   0 2 0    -19.501921    -60.375915    -60.375915    101.249909
+     2   0 1 1     -0.405600     22.643490     22.643490    -45.692580
+     2   0 0 2    -20.472167    -30.043035    -30.043035     39.613902
 
 
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.252723  -1.559320   0.335683   -0.001583  -0.001331  -0.003025
-   2 C       0.301483  -0.277929   0.187757   -0.003858   0.008802  -0.024798
-   3 H      -2.921417  -2.088541  -1.544510    0.000668   0.000339   0.004279
-   4 H      -3.662398  -0.291045   1.150503    0.002437  -0.002601  -0.001520
-   5 H      -2.163720  -3.259177   1.489981   -0.000436   0.003381  -0.001817
-   6 C       2.399285  -1.311605   1.100298   -0.003157  -0.000895  -0.009874
-   7 H       2.362567  -3.015844   2.215298   -0.001134   0.008250   0.001962
-   8 H       4.204776  -0.353587   0.950884   -0.001171  -0.000098  -0.000243
-   9 H       0.048300   1.304117  -3.109738    0.010108  -0.035378  -0.001279
-  10 C       0.360324   2.168351  -1.184975   -0.005592   0.014821   0.025006
-  11 H      -0.999470   3.535412  -0.417471    0.004450   0.003874   0.013451
-  12 H       2.238194   3.029182  -1.204791   -0.000732   0.000838  -0.002142
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
- neb: finished bead                     9
- neb: final energy  -156.36032981300110     
- neb: sum0,sum0_old=   5.0742509305371032E-002   6.4262522504241873E-002                    1 T  0.10000000000000002     
-
- neb: Path Energy #                    3
- ----------------------------
- neb:                     1  -156.37324321739513     
- neb:                     2  -156.36037774774150     
- neb:                     3  -156.31937303588433     
- neb:                     4  -156.25271662966199     
- neb:                     5  -156.19142300975159     
- neb:                     6  -156.19115798894660     
- neb:                     7  -156.25232795674208     
- neb:                     8  -156.31914782581481     
- neb:                     9  -156.36032981300110     
- neb:                    10  -156.37324274682101     
-
-
- XYZ FILE for bead_list:bead_list                                         
- ------------------------------------------
-                   12
- energy=  -156.37324321739513     
-C          -1.300280   -0.634751    0.116911
-C           0.005174    0.129343    0.001902
-H          -1.454897   -1.265552   -0.768832
-H          -2.152852    0.043728    0.214701
-H          -1.280033   -1.299489    0.991016
-C           1.245583   -0.732863   -0.136895
-H           1.348056   -1.399920    0.729643
-H           2.149766   -0.122068   -0.215375
-H           1.173544   -1.367715   -1.030273
-C           0.058497    1.462640    0.021371
-H          -0.837380    2.067801    0.121336
-H           0.999949    1.996997   -0.061952
-                   12
- energy=  -156.36037774774150     
-C          -1.285611   -0.659130    0.126693
-C           0.018932    0.102800    0.023933
-H          -1.466822   -1.245212   -0.777340
-H          -2.125541    0.018407    0.267807
-H          -1.261501   -1.358152    0.965505
-C           1.246513   -0.728156   -0.059743
-H           1.333087   -1.429924    0.780356
-H           2.159370   -0.129564   -0.117721
-H           1.035064   -1.108856   -1.100330
-C           0.075471    1.427446   -0.058362
-H          -0.799097    2.043957    0.072607
-H           1.025262    1.944535   -0.139854
-                   12
- energy=  -156.31937303588433     
-C          -1.271587   -0.684021    0.136228
-C           0.032210    0.076079    0.043548
-H          -1.479002   -1.224263   -0.785224
-H          -2.097746   -0.007371    0.321371
-H          -1.242905   -1.416762    0.939334
-C           1.248728   -0.724851    0.016303
-H           1.318509   -1.458319    0.833858
-H           2.169097   -0.137464   -0.020219
-H           0.895433   -0.846517   -1.168290
-C           0.092231    1.390647   -0.139450
-H          -0.760292    2.019347    0.024163
-H           1.050449    1.891647   -0.218071
-                   12
- energy=  -156.25271662966199     
-C          -1.258776   -0.708474    0.143969
-C           0.049820    0.044009    0.048324
-H          -1.491272   -1.204332   -0.791698
-H          -2.070679   -0.031891    0.371948
-H          -1.225274   -1.471356    0.914074
-C           1.257376   -0.722226    0.108490
-H           1.306295   -1.485209    0.892113
-H           2.179775   -0.145412    0.071234
-H           0.749032   -0.588963   -1.244488
-C           0.107857    1.354871   -0.219045
-H          -0.723079    1.995291   -0.019730
-H           1.074051    1.841844   -0.291637
-                   12
- energy=  -156.19142300975159     
-C          -1.247071   -0.732108    0.150132
-C           0.075208    0.000638    0.036890
-H          -1.503263   -1.185742   -0.796811
-H          -2.045052   -0.054515    0.418594
-H          -1.208865   -1.521163    0.890369
-C           1.270228   -0.723496    0.212471
-H           1.295982   -1.510093    0.951345
-H           2.190319   -0.153620    0.155544
-H           0.596550   -0.332959   -1.316889
-C           0.123131    1.322461   -0.300214
-H          -0.688180    1.972637   -0.058890
-H           1.096137    1.796113   -0.358990
-                   12
- energy=  -156.19115798894660     
-C          -1.234844   -0.753823    0.156794
-C           0.105646   -0.053475    0.053007
-H          -1.513302   -1.167959   -0.801889
-H          -2.021816   -0.075164    0.460193
-H          -1.195153   -1.566010    0.868700
-C           1.270413   -0.715563    0.315474
-H           1.286701   -1.532356    1.001918
-H           2.198187   -0.161957    0.230556
-H           0.454650   -0.080281   -1.393364
-C           0.141565    1.281550   -0.393310
-H          -0.653418    1.948861   -0.095993
-H           1.116499    1.754329   -0.418534
-                   12
- energy=  -156.25232795674208     
-C          -1.220919   -0.775686    0.164593
-C           0.123611   -0.087193    0.087817
-H          -1.522929   -1.148285   -0.807709
-H          -1.996603   -0.099188    0.506319
-H          -1.179988   -1.615678    0.844091
-C           1.268265   -0.706543    0.403650
-H           1.275933   -1.553394    1.053670
-H           2.206368   -0.169975    0.314435
-H           0.317118    0.180494   -1.477667
-C           0.160693    1.226027   -0.480334
-H          -0.613933    1.921058   -0.139795
-H           1.137512    1.706515   -0.485518
-                   12
- energy=  -156.31914782581481     
-C          -1.206571   -0.799461    0.171645
-C           0.140717   -0.116824    0.101753
-H          -1.533827   -1.127234   -0.812938
-H          -1.968580   -0.125550    0.556173
-H          -1.163154   -1.668971    0.817225
-C           1.269032   -0.699940    0.491937
-H           1.263850   -1.574861    1.110673
-H           2.215478   -0.178252    0.405890
-H           0.174116    0.438758   -1.557787
-C           0.176165    1.180517   -0.559821
-H          -0.572070    1.894318   -0.182423
-H           1.159970    1.655651   -0.558774
-                   12
- energy=  -156.36032981300110     
-C          -1.192089   -0.825156    0.177636
-C           0.159538   -0.147074    0.099357
-H          -1.545947   -1.105208   -0.817319
-H          -1.938057   -0.154015    0.608820
-H          -1.144991   -1.724682    0.788464
-C           1.269647   -0.694071    0.582252
-H           1.250216   -1.595915    1.172285
-H           2.225071   -0.187110    0.503186
-H           0.025559    0.690109   -1.645602
-C           0.190675    1.147441   -0.627062
-H          -0.528897    1.870859   -0.220916
-H           1.184401    1.602974   -0.637548
-                   12
- energy=  -156.37324274682101     
-C          -1.178322   -0.851261    0.183347
-C           0.178548   -0.178682    0.094844
-H          -1.557872   -1.083366   -0.820835
-H          -1.907290   -0.182737    0.660910
-H          -1.127031   -1.779630    0.759779
-C           1.269193   -0.688291    0.670774
-H           1.236190   -1.616100    1.233710
-H           2.234331   -0.196026    0.600062
-H          -0.121406    0.939921   -1.729969
-C           0.205069    1.115551   -0.696073
-H          -0.484929    1.848265   -0.256349
-H           1.208645    1.550506   -0.716648
-
- neb: imax,Gmax=                  258   4.5971952953962579E-002
-      
-     NEB Method
-     algorithm      =         0
-     maxiter        =        10
-     nbeads         =        10
-     nhist          =        10
-     natoms         =        12
-     stepsize       = 0.100E+00
-     trust          = 0.100E+00
-     kbeads         = 0.100E+00
-     Gmax tolerance = 0.450E-03
-     Grms tolerance = 0.300E-03
-     Xmax tolerance = 0.180E-03
-     Xrms tolerance = 0.120E-03
-      
-
-     Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
-     ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb    3    -156.291282    -156.191423    -156.373243    -156.191158  0.45972  0.00626  0.00287  0.04889   2744.8
-                                                                    
-
- neb: iteration #                    4                    4
- neb: using fixed point
- neb: |<s|s>|,<g|s>=  0.11966722951868702       0.25168371615196811     
- neb: running internal beads
- neb: running bead                     2
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
             General Information
             -------------------
           SCF calculation type: DFT
@@ -28114,9 +43592,9 @@ H           1.208645    1.550506   -0.716648
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -28145,7 +43623,7 @@ H           1.208645    1.550506   -0.716648
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -28157,315 +43635,913 @@ H           1.208645    1.550506   -0.716648
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.252714  -1.559318   0.335684   -0.001581  -0.001330  -0.003019
+   2 C       0.301505  -0.277941   0.187746   -0.003848   0.008794  -0.024796
+   3 H      -2.921424  -2.088542  -1.544521    0.000666   0.000337   0.004274
+   4 H      -3.662394  -0.291042   1.150507    0.002435  -0.002600  -0.001519
+   5 H      -2.163716  -3.259177   1.489975   -0.000436   0.003382  -0.001818
+   6 C       2.399289  -1.311600   1.100312   -0.003158  -0.000893  -0.009872
+   7 H       2.362559  -3.015837   2.215292   -0.001134   0.008253   0.001960
+   8 H       4.204763  -0.353588   0.950890   -0.001177  -0.000101  -0.000244
+   9 H       0.048290   1.304107  -3.109748    0.010108  -0.035381  -0.001283
+  10 C       0.360326   2.168364  -1.184969   -0.005588   0.014829   0.025008
+  11 H      -0.999470   3.535414  -0.417452    0.004449   0.003875   0.013451
+  12 H       2.238187   3.029173  -1.204798   -0.000736   0.000835  -0.002142
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ neb: finished bead                     9
+ neb: final energy  -156.36032890111539     
+ neb: sum0a,sum0b,sum0,sum0_old=   6.4261940671725762E-002   5.0733497600076297E-002   5.0733497600076297E-002   6.4261940671725762E-002                    1 T  0.10000000000000002     
+ neb: imax,Gmax=                  258   4.5966936586500383E-002
+
+ neb: Path Energy #                    3
+ neb: ----------------------------
+ neb:                     1  -156.37324303279348     
+ neb:                     2  -156.36037719336198     
+ neb:                     3  -156.31937355068101     
+ neb:                     4  -156.25271686517817     
+ neb:                     5  -156.19142553095682     
+ neb:                     6  -156.19115843704719     
+ neb:                     7  -156.25232634804382     
+ neb:                     8  -156.31914521116920     
+ neb:                     9  -156.36032890111539     
+ neb:                    10  -156.37324256572685     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.156E+03                                       *        *                           
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                    *                            *                 
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                           *                                              *        
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                 *                                                                *
+ neb: -0.156E+03 *                                                                         *
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.550E+01                            0.100E+02
+ neb:                                            Path
+
+ XYZ FILE for bead_list:bead                                              
+ ------------------------------------------
+                   12
+energy=   -156.373243
+C          -1.300280   -0.634751    0.116911
+C           0.005174    0.129343    0.001902
+H          -1.454897   -1.265552   -0.768832
+H          -2.152852    0.043728    0.214701
+H          -1.280033   -1.299489    0.991016
+C           1.245583   -0.732863   -0.136895
+H           1.348056   -1.399920    0.729643
+H           2.149766   -0.122068   -0.215375
+H           1.173544   -1.367715   -1.030273
+C           0.058497    1.462640    0.021371
+H          -0.837380    2.067801    0.121336
+H           0.999949    1.996997   -0.061952
+                   12
+energy=   -156.360377
+C          -1.285607   -0.659126    0.126692
+C           0.018934    0.102813    0.023918
+H          -1.466823   -1.245218   -0.777345
+H          -2.125538    0.018406    0.267806
+H          -1.261497   -1.358152    0.965508
+C           1.246515   -0.728158   -0.059745
+H           1.333085   -1.429916    0.780371
+H           2.159364   -0.129568   -0.117722
+H           1.035058   -1.108857   -1.100331
+C           0.075474    1.427452   -0.058351
+H          -0.799093    2.043948    0.072604
+H           1.025256    1.944527   -0.139852
+                   12
+energy=   -156.319374
+C          -1.271586   -0.684023    0.136219
+C           0.032203    0.076092    0.043524
+H          -1.479002   -1.224269   -0.785225
+H          -2.097741   -0.007372    0.321370
+H          -1.242899   -1.416760    0.939338
+C           1.248723   -0.724858    0.016285
+H           1.318508   -1.458304    0.833885
+H           2.169095   -0.137467   -0.020220
+H           0.895428   -0.846513   -1.168281
+C           0.092236    1.390647   -0.139433
+H          -0.760286    2.019338    0.024160
+H           1.050449    1.891642   -0.218068
+                   12
+energy=   -156.252717
+C          -1.258775   -0.708476    0.143960
+C           0.049813    0.044009    0.048300
+H          -1.491271   -1.204336   -0.791699
+H          -2.070672   -0.031893    0.371948
+H          -1.225267   -1.471354    0.914077
+C           1.257365   -0.722234    0.108465
+H           1.306293   -1.485192    0.892141
+H           2.179774   -0.145411    0.071234
+H           0.749025   -0.588953   -1.244474
+C           0.107865    1.354879   -0.219031
+H          -0.723070    1.995279   -0.019733
+H           1.074049    1.841835   -0.291635
+                   12
+energy=   -156.191426
+C          -1.247073   -0.732108    0.150124
+C           0.075205    0.000643    0.036857
+H          -1.503260   -1.185744   -0.796812
+H          -2.045046   -0.054514    0.418593
+H          -1.208860   -1.521161    0.890374
+C           1.270231   -0.723507    0.212460
+H           1.295978   -1.510081    0.951364
+H           2.190316   -0.153616    0.155541
+H           0.596540   -0.332952   -1.316872
+C           0.123138    1.322464   -0.300201
+H          -0.688174    1.972624   -0.058888
+H           1.096132    1.796104   -0.358985
+                   12
+energy=   -156.191158
+C          -1.234843   -0.753825    0.156788
+C           0.105650   -0.053487    0.052987
+H          -1.513302   -1.167958   -0.801891
+H          -2.021812   -0.075161    0.460196
+H          -1.195148   -1.566008    0.868699
+C           1.270414   -0.715558    0.315473
+H           1.286694   -1.532344    1.001920
+H           2.198178   -0.161955    0.230558
+H           0.454644   -0.080282   -1.393351
+C           0.141565    1.281547   -0.393314
+H          -0.653416    1.948860   -0.095977
+H           1.116502    1.754322   -0.418535
+                   12
+energy=   -156.252326
+C          -1.220914   -0.775688    0.164587
+C           0.123614   -0.087202    0.087805
+H          -1.522932   -1.148284   -0.807712
+H          -1.996601   -0.099185    0.506321
+H          -1.179985   -1.615676    0.844088
+C           1.268271   -0.706541    0.403659
+H           1.275928   -1.553383    1.053666
+H           2.206359   -0.169974    0.314438
+H           0.317113    0.180489   -1.477666
+C           0.160692    1.226023   -0.480337
+H          -0.613931    1.921062   -0.139776
+H           1.137512    1.706512   -0.485521
+                   12
+energy=   -156.319145
+C          -1.206565   -0.799458    0.171645
+C           0.140725   -0.116831    0.101745
+H          -1.533832   -1.127234   -0.812944
+H          -1.968575   -0.125552    0.556176
+H          -1.163151   -1.668972    0.817220
+C           1.269025   -0.699936    0.491940
+H           1.263847   -1.574860    1.110676
+H           2.215478   -0.178250    0.405898
+H           0.174108    0.438755   -1.557797
+C           0.176164    1.180525   -0.559813
+H          -0.572066    1.894318   -0.182412
+H           1.159969    1.655646   -0.558781
+                   12
+energy=   -156.360329
+C          -1.192084   -0.825155    0.177636
+C           0.159550   -0.147080    0.099351
+H          -1.545950   -1.105208   -0.817325
+H          -1.938055   -0.154013    0.608822
+H          -1.144989   -1.724682    0.788461
+C           1.269649   -0.694069    0.582260
+H           1.250212   -1.595912    1.172282
+H           2.225064   -0.187111    0.503189
+H           0.025554    0.690104   -1.645607
+C           0.190676    1.147448   -0.627058
+H          -0.528897    1.870860   -0.220906
+H           1.184397    1.602969   -0.637552
+                   12
+energy=   -156.373243
+C          -1.178322   -0.851261    0.183347
+C           0.178548   -0.178682    0.094844
+H          -1.557872   -1.083366   -0.820835
+H          -1.907290   -0.182737    0.660910
+H          -1.127031   -1.779630    0.759779
+C           1.269193   -0.688291    0.670774
+H           1.236190   -1.616100    1.233710
+H           2.234331   -0.196026    0.600062
+H          -0.121406    0.939921   -1.729969
+C           0.205069    1.115551   -0.696073
+H          -0.484929    1.848265   -0.256349
+H           1.208645    1.550506   -0.716648
+
+      
+     NEB Method
+     algorithm      =         3 (QN Fixed Point - Damped Verlet)
+     maxiter        =        10
+     nbeads         =        10
+     nhist          =        10
+     natoms         =        12
+     system type    =         0
+     stepsize       = 0.100E+00
+     trust          = 0.100E+00
+     kbeads         = 0.100E+00
+     Gmax tolerance = 0.450E-03
+     Grms tolerance = 0.300E-03
+     Xmax tolerance = 0.180E-03
+     Xrms tolerance = 0.120E-03
+     First Replica  = frozen
+     Last Replica   = frozen
+      
+
+     Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
+     ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
+@neb    3    -156.291281    -156.191426    -156.373243    -156.191158  0.04597  0.01187  0.00544  0.00489     32.6
+                                                                    
+
+ it,converged=                    3 F
+ neb: iteration #                    4
+ neb: using fixed point
+ neb: |<s|s>|,<g|s>=  0.11967107694828427       0.25167119531182525     
+ neb: taking fixed point step, running internal beads
+ neb: running bead                     2
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    183.2
-   Time prior to 1st pass:    183.2
+   Time after variat. SCF:     32.9
+   Time prior to 1st pass:     32.9
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215829
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.932D+05 #integrals = 8.781D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1151002
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3613533003 -2.77D+02  3.25D-04  2.32D-04   183.9
- d= 0,ls=0.0,diis     2   -156.3613935640 -4.03D-05  7.32D-05  6.07D-06   184.2
- d= 0,ls=0.0,diis     3   -156.3613934061  1.58D-07  4.27D-05  8.48D-06   184.5
- d= 0,ls=0.0,diis     4   -156.3613944290 -1.02D-06  1.28D-05  4.15D-07   184.7
- d= 0,ls=0.0,diis     5   -156.3613944804 -5.14D-08  3.38D-06  6.06D-08   185.0
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3613944882 -7.76D-09  5.53D-07  3.78D-10   185.3
- d= 0,ls=0.0,diis     7   -156.3613944882 -6.61D-11  2.08D-07  3.36D-11   185.6
+ d= 0,ls=0.0,diis     1   -156.3613525599 -2.77D+02  3.25D-04  2.32D-04    33.0
+ d= 0,ls=0.0,diis     2   -156.3613927987 -4.02D-05  7.35D-05  6.12D-06    33.0
+ d= 0,ls=0.0,diis     3   -156.3613926337  1.65D-07  4.29D-05  8.58D-06    33.1
+ d= 0,ls=0.0,diis     4   -156.3613936695 -1.04D-06  1.28D-05  4.16D-07    33.1
+ d= 0,ls=0.0,diis     5   -156.3613937210 -5.15D-08  3.37D-06  6.05D-08    33.1
 
 
-         Total DFT energy =     -156.361394488226
-      One electron energy =     -446.556435666724
-           Coulomb energy =      194.557673191617
-    Exchange-Corr. energy =      -24.610535762633
- Nuclear repulsion energy =      120.247903749514
+         Total DFT energy =     -156.361393720993
+      One electron energy =     -446.556904870970
+           Coulomb energy =      194.558163687857
+    Exchange-Corr. energy =      -24.610565033149
+ Nuclear repulsion energy =      120.247912495269
 
- Numeric. integr. density =       32.000011120256
+ Numeric. integr. density =       32.000011112930
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
+ Vector    1  Occ=2.000000D+00  E=-1.012580D+01
+              MO Center=  1.7D-02,  1.1D-01,  2.9D-02, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985261   2 C  s                11      0.110329   2 C  s         
+    15     -0.096686   2 C  s                45      0.033743  10 C  s         
+    25     -0.026636   6 C  s                 1     -0.026363   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011352D+01
+              MO Center=  1.1D+00, -7.2D-01, -5.5D-02, r^2= 3.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.964121   6 C  s                 1     -0.207790   1 C  s         
+    26      0.110714   6 C  s                30     -0.094962   6 C  s         
+     6      0.030260   1 C  s                 2     -0.026224   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011220D+01
+              MO Center= -1.2D+00, -6.6D-01,  1.2D-01, r^2= 3.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.963821   1 C  s                25      0.206382   6 C  s         
+     2      0.109570   1 C  s                 6     -0.091027   1 C  s         
+    10      0.030878   2 C  s         
+
  Vector    4  Occ=2.000000D+00  E=-1.009584D+01
               MO Center=  7.6D-02,  1.4D+00, -5.8D-02, r^2= 3.0D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985252  10 C  s         
+    40      0.985252  10 C  s                41      0.106654  10 C  s         
+    45     -0.081849  10 C  s                15      0.025310   2 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.102242D-01
+ Vector    5  Occ=2.000000D+00  E=-8.102238D-01
               MO Center=  7.2D-02,  5.6D-03, -1.0D-02, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.333648   2 C  s                30      0.255563   6 C  s         
-     6      0.221585   1 C  s                45      0.189244  10 C  s         
-    11      0.171059   2 C  s                10     -0.163164   2 C  s         
+    15      0.333646   2 C  s                30      0.255563   6 C  s         
+     6      0.221583   1 C  s                45      0.189248  10 C  s         
+    11      0.171058   2 C  s                10     -0.163164   2 C  s         
+    41      0.109268  10 C  s                25     -0.106392   6 C  s         
+    26      0.104780   6 C  s                40     -0.098804  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.931221D-01
+ Vector    6  Occ=2.000000D+00  E=-6.931213D-01
               MO Center= -3.0D-01, -5.9D-01,  3.8D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.511750   1 C  s                30     -0.411195   6 C  s         
-     1     -0.166631   1 C  s                 2      0.157196   1 C  s         
+     6      0.511748   1 C  s                30     -0.411197   6 C  s         
+     1     -0.166630   1 C  s                 2      0.157196   1 C  s         
+    12     -0.149563   2 C  px               25      0.133626   6 C  s         
+    26     -0.125402   6 C  s                21      0.101557   4 H  s         
+    19      0.094904   3 H  s                23      0.094090   5 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.776470D-01
+ Vector    7  Occ=2.000000D+00  E=-6.776484D-01
               MO Center=  1.8D-01,  4.2D-01, -1.9D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.417447  10 C  s                30     -0.335238   6 C  s         
-     6     -0.217737   1 C  s                13      0.201864   2 C  py        
+    45      0.417446  10 C  s                30     -0.335234   6 C  s         
+     6     -0.217741   1 C  s                13      0.201864   2 C  py        
     41      0.175695  10 C  s                40     -0.167234  10 C  s         
+    25      0.109323   6 C  s                26     -0.104985   6 C  s         
+    49      0.099923  11 H  s                15      0.094578   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.180899D-01
+ Vector    8  Occ=2.000000D+00  E=-5.180896D-01
               MO Center=  8.7D-02,  3.8D-01,  1.8D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.469112   2 C  s                45     -0.270223  10 C  s         
-    30     -0.215179   6 C  s                43     -0.207072  10 C  py        
-     6     -0.183898   1 C  s                27     -0.153936   6 C  px        
-     3      0.151832   1 C  px        
+    15      0.469112   2 C  s                45     -0.270217  10 C  s         
+    30     -0.215180   6 C  s                43     -0.207073  10 C  py        
+     6     -0.183901   1 C  s                27     -0.153935   6 C  px        
+     3      0.151833   1 C  px               11      0.135586   2 C  s         
+    10     -0.132690   2 C  s                51     -0.126260  12 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.524192D-01
+ Vector    9  Occ=2.000000D+00  E=-4.524198D-01
               MO Center=  2.0D-01,  1.2D-02,  4.1D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.222012  10 C  px               12      0.171054   2 C  px        
-    29     -0.163456   6 C  pz               34     -0.158794   7 H  s         
-     4     -0.154223   1 C  py        
+    42      0.222027  10 C  px               12      0.171055   2 C  px        
+    29     -0.163444   6 C  pz               34     -0.158787   7 H  s         
+     4     -0.154228   1 C  py               46      0.138797  10 C  px        
+    28      0.137832   6 C  py               16      0.129336   2 C  px        
+    35     -0.124340   7 H  s                51      0.123680  12 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.461941D-01
-              MO Center=  6.9D-02,  2.4D-01,  9.9D-04, r^2= 3.3D+00
+ Vector   10  Occ=2.000000D+00  E=-4.461945D-01
+              MO Center=  6.9D-02,  2.4D-01,  9.7D-04, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.234369  10 C  py               13      0.232889   2 C  py        
-    27      0.192741   6 C  px                3     -0.183981   1 C  px        
-    17      0.163329   2 C  py        
+    43     -0.234371  10 C  py               13      0.232883   2 C  py        
+    27      0.192731   6 C  px                3     -0.183977   1 C  px        
+    17      0.163326   2 C  py               36      0.147791   8 H  s         
+    45     -0.148124  10 C  s                21      0.134974   4 H  s         
+    31      0.132753   6 C  px               47     -0.130005  10 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.392028D-01
+ Vector   11  Occ=2.000000D+00  E=-4.392036D-01
               MO Center=  7.5D-02, -3.5D-01, -3.0D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.232262   6 C  pz                5      0.181936   1 C  pz        
-    33      0.169708   6 C  pz               42      0.162732  10 C  px        
-    38     -0.161845   9 H  s         
+    29      0.232272   6 C  pz                5      0.181928   1 C  pz        
+    33      0.169716   6 C  pz               42      0.162716  10 C  px        
+    38     -0.161841   9 H  s                23      0.144798   5 H  s         
+    39     -0.144719   9 H  s                 9      0.131484   1 C  pz        
+    14      0.126408   2 C  pz               24      0.126480   5 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.923914D-01
+ Vector   12  Occ=2.000000D+00  E=-3.923907D-01
               MO Center= -4.8D-01, -8.8D-01, -2.4D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.313587   1 C  pz                9      0.248604   1 C  pz        
-    29     -0.219485   6 C  pz               19     -0.203654   3 H  s         
-    20     -0.186528   3 H  s                33     -0.182541   6 C  pz        
+     5      0.313592   1 C  pz                9      0.248609   1 C  pz        
+    29     -0.219477   6 C  pz               19     -0.203655   3 H  s         
+    20     -0.186531   3 H  s                33     -0.182536   6 C  pz        
+    23      0.147081   5 H  s                34     -0.137994   7 H  s         
+    24      0.130908   5 H  s                38      0.126464   9 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.695678D-01
+ Vector   13  Occ=2.000000D+00  E=-3.695685D-01
               MO Center= -6.2D-01, -8.9D-02,  1.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.276357   1 C  py                8      0.220260   1 C  py        
-    21      0.205247   4 H  s                22      0.193287   4 H  s         
-    42      0.177461  10 C  px               27     -0.155556   6 C  px        
+     4      0.276363   1 C  py                8      0.220264   1 C  py        
+    21      0.205244   4 H  s                22      0.193283   4 H  s         
+    42      0.177465  10 C  px               27     -0.155547   6 C  px        
+    23     -0.139446   5 H  s                24     -0.136362   5 H  s         
+    52      0.132613  12 H  s                 3     -0.131862   1 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.532347D-01
+ Vector   14  Occ=2.000000D+00  E=-3.532350D-01
               MO Center=  5.9D-01, -3.4D-01, -1.3D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28     -0.248595   6 C  py               13      0.230819   2 C  py        
-    32     -0.204593   6 C  py               43     -0.200723  10 C  py        
-    37     -0.193787   8 H  s                36     -0.186120   8 H  s         
-     3     -0.170880   1 C  px        
+    28     -0.248601   6 C  py               13      0.230822   2 C  py        
+    32     -0.204598   6 C  py               43     -0.200725  10 C  py        
+    37     -0.193785   8 H  s                36     -0.186120   8 H  s         
+     3     -0.170878   1 C  px               17      0.143158   2 C  py        
+     4     -0.130360   1 C  py               35      0.126110   7 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.329109D-01
+ Vector   15  Occ=2.000000D+00  E=-3.329103D-01
               MO Center=  1.5D-01,  2.8D-01, -2.3D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.276780   2 C  px               28      0.203879   6 C  py        
-    16      0.197137   2 C  px                3     -0.194234   1 C  px        
-    42     -0.192091  10 C  px               27     -0.190497   6 C  px        
-    50      0.178811  11 H  s                46     -0.162407  10 C  px        
-    49      0.161490  11 H  s                 7     -0.159417   1 C  px        
+    12      0.276787   2 C  px               28      0.203875   6 C  py        
+    16      0.197142   2 C  px                3     -0.194242   1 C  px        
+    42     -0.192081  10 C  px               27     -0.190507   6 C  px        
+    50      0.178802  11 H  s                46     -0.162400  10 C  px        
+    49      0.161484  11 H  s                 7     -0.159425   1 C  px        
 
- Vector   16  Occ=2.000000D+00  E=-2.381176D-01
+ Vector   16  Occ=2.000000D+00  E=-2.381180D-01
               MO Center=  5.1D-02,  6.2D-01, -6.2D-02, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     48      0.377209  10 C  pz               44      0.348270  10 C  pz        
-    18      0.315342   2 C  pz               14      0.306157   2 C  pz        
+    18      0.315342   2 C  pz               14      0.306158   2 C  pz        
+    39      0.144413   9 H  s                20      0.126544   3 H  s         
+    24     -0.114909   5 H  s                35     -0.099210   7 H  s         
+    29     -0.096102   6 C  pz               38      0.094873   9 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 4.011057D-02
+ Vector   17  Occ=0.000000D+00  E= 4.011149D-02
               MO Center= -3.9D-03,  5.4D-01, -4.9D-02, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.641092   2 C  pz               48     -0.640279  10 C  pz        
-    14      0.380348   2 C  pz               44     -0.335040  10 C  pz        
-    20      0.332787   3 H  s                39      0.259907   9 H  s         
-    35     -0.229996   7 H  s                24     -0.223768   5 H  s         
+    18      0.641091   2 C  pz               48     -0.640282  10 C  pz        
+    14      0.380347   2 C  pz               44     -0.335041  10 C  pz        
+    20      0.332784   3 H  s                39      0.259897   9 H  s         
+    35     -0.230009   7 H  s                24     -0.223786   5 H  s         
+     9      0.126837   1 C  pz               45      0.085879  10 C  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.154574D-01
+ Vector   18  Occ=0.000000D+00  E= 1.154565D-01
               MO Center=  1.8D-01, -6.1D-01, -1.2D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.293054   6 C  s                 6      1.145376   1 C  s         
-    39     -0.833861   9 H  s                35     -0.670484   7 H  s         
-    20     -0.646640   3 H  s                24     -0.635488   5 H  s         
-    45      0.572816  10 C  s                37     -0.550568   8 H  s         
-    22     -0.527921   4 H  s                52     -0.453395  12 H  s         
+    30      1.293070   6 C  s                 6      1.145345   1 C  s         
+    39     -0.833945   9 H  s                35     -0.670489   7 H  s         
+    20     -0.646663   3 H  s                24     -0.635490   5 H  s         
+    45      0.572774  10 C  s                37     -0.550503   8 H  s         
+    22     -0.527866   4 H  s                52     -0.453329  12 H  s         
 
  Vector   19  Occ=0.000000D+00  E= 1.496126D-01
               MO Center=  3.3D-01, -1.0D-01, -6.4D-02, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.914500   8 H  s                22      0.902631   4 H  s         
-    39     -0.729964   9 H  s                32     -0.708308   6 C  py        
-     8     -0.567594   1 C  py               52      0.565777  12 H  s         
-    35     -0.547819   7 H  s                47     -0.498352  10 C  py        
-    31     -0.463667   6 C  px               45     -0.449860  10 C  s         
+    37      0.914493   8 H  s                22      0.902735   4 H  s         
+    39     -0.729947   9 H  s                32     -0.708263   6 C  py        
+     8     -0.567551   1 C  py               52      0.565779  12 H  s         
+    35     -0.547719   7 H  s                47     -0.498386  10 C  py        
+    31     -0.463677   6 C  px               45     -0.449931  10 C  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.694667D-01
+ Vector   20  Occ=0.000000D+00  E= 1.694692D-01
               MO Center= -2.2D-01,  6.9D-01,  1.1D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.012547  11 H  s                52     -0.910898  12 H  s         
-    46      0.837148  10 C  px               22      0.740666   4 H  s         
-     7      0.684377   1 C  px               24     -0.510039   5 H  s         
-    37     -0.492134   8 H  s                31      0.472427   6 C  px        
-     6      0.367024   1 C  s                35      0.365214   7 H  s         
+    50      1.012520  11 H  s                52     -0.910900  12 H  s         
+    46      0.837126  10 C  px               22      0.740600   4 H  s         
+     7      0.684367   1 C  px               24     -0.510147   5 H  s         
+    37     -0.492159   8 H  s                31      0.472454   6 C  px        
+     6      0.367200   1 C  s                35      0.365252   7 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.813754D-01
+ Vector   21  Occ=0.000000D+00  E= 1.813730D-01
               MO Center= -2.5D-01, -9.3D-01,  2.9D-02, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.746726   1 C  s                30     -1.322695   6 C  s         
-    24     -1.159272   5 H  s                39      0.833862   9 H  s         
-    20     -0.804120   3 H  s                37      0.768810   8 H  s         
-    22     -0.498995   4 H  s                 8     -0.423747   1 C  py        
-    33      0.341872   6 C  pz               35      0.303870   7 H  s         
+     6      1.746647   1 C  s                30     -1.322566   6 C  s         
+    24     -1.159253   5 H  s                39      0.833890   9 H  s         
+    20     -0.804115   3 H  s                37      0.768843   8 H  s         
+    22     -0.498970   4 H  s                 8     -0.423778   1 C  py        
+    33      0.341981   6 C  pz               35      0.303682   7 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.894037D-01
-              MO Center=  1.9D-01, -7.4D-01, -6.7D-03, r^2= 5.0D+00
+ Vector   22  Occ=0.000000D+00  E= 1.894029D-01
+              MO Center=  1.9D-01, -7.4D-01, -6.6D-03, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.196978   7 H  s                33     -1.045086   6 C  pz        
-    39     -0.813525   9 H  s                20     -0.790721   3 H  s         
-     9     -0.669477   1 C  pz                6      0.656872   1 C  s         
-    45     -0.651790  10 C  s                22     -0.509191   4 H  s         
-    24      0.511097   5 H  s                18      0.473286   2 C  pz        
+    35      1.197093   7 H  s                33     -1.045094   6 C  pz        
+    39     -0.813429   9 H  s                20     -0.790814   3 H  s         
+     9     -0.669551   1 C  pz                6      0.656891   1 C  s         
+    45     -0.651511  10 C  s                22     -0.509128   4 H  s         
+    24      0.511131   5 H  s                18      0.473312   2 C  pz        
 
- Vector   23  Occ=0.000000D+00  E= 1.988825D-01
+ Vector   23  Occ=0.000000D+00  E= 1.988877D-01
               MO Center=  3.9D-01,  9.5D-01,  1.1D-01, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.751997  10 C  s                30     -1.083269   6 C  s         
-    52     -1.059800  12 H  s                50     -1.027460  11 H  s         
-    37      0.787719   8 H  s                 6     -0.590026   1 C  s         
-    35      0.584892   7 H  s                17     -0.469286   2 C  py        
-    22      0.452492   4 H  s                33     -0.385972   6 C  pz        
+    45      1.752132  10 C  s                30     -1.083315   6 C  s         
+    52     -1.059876  12 H  s                50     -1.027555  11 H  s         
+    37      0.787730   8 H  s                 6     -0.590077   1 C  s         
+    35      0.584712   7 H  s                17     -0.469320   2 C  py        
+    22      0.452604   4 H  s                33     -0.385780   6 C  pz        
 
- Vector   24  Occ=0.000000D+00  E= 2.088658D-01
+ Vector   24  Occ=0.000000D+00  E= 2.088638D-01
               MO Center= -5.9D-01, -1.1D+00, -1.4D-01, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.330719   3 H  s                 9      1.137971   1 C  pz        
-    24     -0.933482   5 H  s                39     -0.761183   9 H  s         
-    35      0.746787   7 H  s                33     -0.695610   6 C  pz        
-    15      0.418686   2 C  s                22     -0.382288   4 H  s         
-    30     -0.351019   6 C  s                 5      0.294837   1 C  pz        
+    20      1.330628   3 H  s                 9      1.137934   1 C  pz        
+    24     -0.933501   5 H  s                39     -0.761178   9 H  s         
+    35      0.746861   7 H  s                33     -0.695644   6 C  pz        
+    15      0.418668   2 C  s                22     -0.382294   4 H  s         
+    30     -0.351109   6 C  s                 5      0.294833   1 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.359798D-01
+ Vector   25  Occ=0.000000D+00  E= 2.359822D-01
               MO Center= -1.3D-01,  2.5D-01,  1.6D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.105996   4 H  s                37     -0.963894   8 H  s         
-     8     -0.885365   1 C  py               50     -0.848646  11 H  s         
-    32      0.818348   6 C  py               52      0.694415  12 H  s         
-    35      0.659540   7 H  s                46     -0.634893  10 C  px        
-    24     -0.622264   5 H  s                30      0.584964   6 C  s         
+    22      1.105984   4 H  s                37     -0.963942   8 H  s         
+     8     -0.885356   1 C  py               50     -0.848646  11 H  s         
+    32      0.818367   6 C  py               52      0.694469  12 H  s         
+    35      0.659492   7 H  s                46     -0.634904  10 C  px        
+    24     -0.622214   5 H  s                30      0.585069   6 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.581688D-01
+ Vector   26  Occ=0.000000D+00  E= 2.581681D-01
               MO Center= -9.7D-02, -3.6D-01,  1.7D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.913473   2 C  s                30     -1.115736   6 C  s         
-    31      1.074683   6 C  px                6     -1.064049   1 C  s         
-     7     -1.030823   1 C  px               45     -0.758807  10 C  s         
-    17     -0.682666   2 C  py                8     -0.518359   1 C  py        
-    47      0.375454  10 C  py               39      0.348963   9 H  s         
+    15      2.913440   2 C  s                30     -1.115711   6 C  s         
+    31      1.074669   6 C  px                6     -1.064021   1 C  s         
+     7     -1.030819   1 C  px               45     -0.758865  10 C  s         
+    17     -0.682663   2 C  py                8     -0.518362   1 C  py        
+    47      0.375426  10 C  py               39      0.348942   9 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.464856D-01
+ Vector   27  Occ=0.000000D+00  E= 3.464861D-01
               MO Center=  1.5D-01,  1.6D-01, -1.0D-02, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.418469   2 C  px               46     -1.489916  10 C  px        
-    30     -1.377956   6 C  s                 6      1.153056   1 C  s         
-    52      1.129218  12 H  s                50     -1.106676  11 H  s         
-    31      1.013669   6 C  px               32     -0.989097   6 C  py        
-     7      0.980078   1 C  px                8      0.881804   1 C  py        
+    16      2.418429   2 C  px               46     -1.489965  10 C  px        
+    30     -1.377905   6 C  s                 6      1.153022   1 C  s         
+    52      1.129281  12 H  s                50     -1.106734  11 H  s         
+    31      1.013651   6 C  px               32     -0.989078   6 C  py        
+     7      0.980065   1 C  px                8      0.881785   1 C  py        
 
- Vector   28  Occ=0.000000D+00  E= 4.385273D-01
+ Vector   28  Occ=0.000000D+00  E= 4.385283D-01
               MO Center=  7.9D-02,  1.2D+00, -5.1D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.126968   2 C  py               45     -2.911543  10 C  s         
-    47      2.893869  10 C  py               15      2.321588   2 C  s         
-    31     -0.955042   6 C  px                7      0.828846   1 C  px        
-    37      0.676754   8 H  s                22      0.626067   4 H  s         
-     8     -0.479104   1 C  py               30      0.470366   6 C  s         
+    17      3.126960   2 C  py               45     -2.911539  10 C  s         
+    47      2.893875  10 C  py               15      2.321604   2 C  s         
+    31     -0.955042   6 C  px                7      0.828838   1 C  px        
+    37      0.676750   8 H  s                22      0.626060   4 H  s         
+     8     -0.479097   1 C  py               30      0.470360   6 C  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.477361D-01
+ Vector   29  Occ=0.000000D+00  E= 6.477354D-01
               MO Center= -3.0D-02, -6.4D-01,  3.3D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.651949   6 C  px                7     -0.519167   1 C  px        
-     8      0.491100   1 C  py               27     -0.475998   6 C  px        
-     3      0.444257   1 C  px               15      0.364785   2 C  s         
-    21     -0.363948   4 H  s                36     -0.351373   8 H  s         
-    43      0.305817  10 C  py                4     -0.303933   1 C  py        
+    31      0.651931   6 C  px                7     -0.519159   1 C  px        
+     8      0.491082   1 C  py               27     -0.475992   6 C  px        
+     3      0.444261   1 C  px               15      0.364784   2 C  s         
+    21     -0.363943   4 H  s                36     -0.351378   8 H  s         
+    43      0.305818  10 C  py                4     -0.303925   1 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.888237D-01
+              MO Center= -4.2D-01, -1.0D-01,  2.2D-03, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.688804   1 C  py                7      0.684306   1 C  px        
+    46     -0.684858  10 C  px               32     -0.626227   6 C  py        
+     4     -0.464483   1 C  py                3     -0.459279   1 C  px        
+    16      0.409102   2 C  px               17      0.407321   2 C  py        
+    28      0.405912   6 C  py               42      0.364067  10 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.105075D-01
+              MO Center=  3.0D-02,  3.2D-01, -2.1D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.643254   1 C  pz               44     -0.616494  10 C  pz        
+    48      0.593469  10 C  pz               31      0.539183   6 C  px        
+    14     -0.487743   2 C  pz               17     -0.479677   2 C  py        
+    33      0.435570   6 C  pz                5     -0.353784   1 C  pz        
+    32     -0.285208   6 C  py               19      0.264920   3 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.193177D-01
+              MO Center=  2.1D-01, -1.6D-01,  6.1D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.943960   2 C  py                7      0.812422   1 C  px        
+    31     -0.766499   6 C  px               15     -0.571398   2 C  s         
+    28     -0.483993   6 C  py               27      0.465162   6 C  px        
+    32      0.465165   6 C  py               45     -0.465794  10 C  s         
+    43      0.454956  10 C  py                3     -0.444692   1 C  px        
+
+ Vector   33  Occ=0.000000D+00  E= 7.697743D-01
+              MO Center=  1.7D-01, -3.6D-01,  6.8D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.139079   6 C  pz                9     -0.862909   1 C  pz        
+    29     -0.654513   6 C  pz                5      0.500400   1 C  pz        
+    17     -0.413407   2 C  py               48      0.353811  10 C  pz        
+    19     -0.322399   3 H  s                38      0.316321   9 H  s         
+    23      0.313172   5 H  s                44     -0.293472  10 C  pz        
+
+ Vector   34  Occ=0.000000D+00  E= 8.227108D-01
+              MO Center=  1.6D-01,  4.1D-01,  4.8D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.004697   2 C  py               45     -0.790857  10 C  s         
+    48      0.730603  10 C  pz               44     -0.706826  10 C  pz        
+     8     -0.573768   1 C  py               33     -0.539192   6 C  pz        
+    30      0.428723   6 C  s                31     -0.423386   6 C  px        
+    32     -0.405023   6 C  py               14      0.355054   2 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.392111D-01
+              MO Center=  4.7D-01,  6.8D-02,  7.5D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.927940   2 C  px               17      0.677706   2 C  py        
+    45     -0.654513  10 C  s                12     -0.644671   2 C  px        
+     7      0.635104   1 C  px               32     -0.557568   6 C  py        
+     6      0.462010   1 C  s                36     -0.434100   8 H  s         
+     9     -0.372874   1 C  pz               31      0.370148   6 C  px        
+
+ Vector   36  Occ=0.000000D+00  E= 8.566801D-01
+              MO Center=  1.3D-01,  1.1D+00,  5.1D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.660125  10 C  py               51     -0.652656  12 H  s         
+    16      0.614501   2 C  px                7      0.494009   1 C  px        
+    49     -0.459841  11 H  s                43     -0.455206  10 C  py        
+    13     -0.451356   2 C  py               12     -0.380139   2 C  px        
+     8      0.360274   1 C  py               45      0.327242  10 C  s         
+
+ Vector   37  Occ=0.000000D+00  E= 8.728720D-01
+              MO Center= -4.9D-01,  1.6D-01,  8.8D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.384017   2 C  py               18      0.873901   2 C  pz        
+    31     -0.808622   6 C  px                8     -0.727782   1 C  py        
+     9     -0.691741   1 C  pz               30      0.656239   6 C  s         
+    45     -0.648382  10 C  s                16     -0.612068   2 C  px        
+    14     -0.526853   2 C  pz               49     -0.436276  11 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.299314D-01
+              MO Center= -6.5D-02, -3.0D-01, -6.2D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.393556   6 C  pz                9      1.248711   1 C  pz        
+    18     -1.155702   2 C  pz               17      1.007714   2 C  py        
+    45     -0.728507  10 C  s                 8     -0.704458   1 C  py        
+    24     -0.674314   5 H  s                35     -0.644727   7 H  s         
+    29     -0.597460   6 C  pz               39      0.541882   9 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.833223D-01
+              MO Center= -9.3D-02, -8.2D-01, -7.3D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.272831   2 C  py               45     -0.885067  10 C  s         
+     8     -0.702790   1 C  py               35     -0.642051   7 H  s         
+    38      0.538347   9 H  s                20     -0.518260   3 H  s         
+     7      0.505370   1 C  px               19      0.491400   3 H  s         
+    34      0.467428   7 H  s                13     -0.456681   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.917747D-01
+              MO Center=  3.0D-01, -5.2D-02, -4.4D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.417185   2 C  px               32     -1.273903   6 C  py        
+     8      1.146522   1 C  py               37      0.923315   8 H  s         
+    46     -0.826258  10 C  px                6      0.748878   1 C  s         
+    52      0.736982  12 H  s                30     -0.712044   6 C  s         
+    22     -0.674810   4 H  s                31     -0.666555   6 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.040153D+00
+              MO Center= -2.9D-02, -7.8D-01, -8.7D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.740009   3 H  s                39      0.681613   9 H  s         
+    18      0.663483   2 C  pz               35     -0.572088   7 H  s         
+    19     -0.543991   3 H  s                46      0.546366  10 C  px        
+    38     -0.532616   9 H  s                34      0.516329   7 H  s         
+    23      0.494996   5 H  s                52     -0.446547  12 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.058509D+00
+              MO Center=  5.1D-02,  8.8D-01,  3.8D-02, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.769760  10 C  px               52     -1.284728  12 H  s         
+    50      1.247800  11 H  s                42     -0.877180  10 C  px        
+    24      0.676057   5 H  s                 8      0.620621   1 C  py        
+    32     -0.614028   6 C  py               37      0.588547   8 H  s         
+    35     -0.508448   7 H  s                16     -0.429067   2 C  px        
+
+ Vector   43  Occ=0.000000D+00  E= 1.081514D+00
+              MO Center= -2.6D-02, -7.9D-01, -4.5D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -0.982974   9 H  s                20      0.976404   3 H  s         
+    19     -0.686936   3 H  s                38      0.622646   9 H  s         
+    33     -0.615922   6 C  pz               24     -0.590998   5 H  s         
+    36     -0.564621   8 H  s                 9      0.502830   1 C  pz        
+    16     -0.476606   2 C  px                6     -0.437328   1 C  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.085379D+00
+              MO Center= -4.3D-01, -6.3D-01,  3.3D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.761917  10 C  px               24      0.754927   5 H  s         
+    21      0.722759   4 H  s                23     -0.641986   5 H  s         
+    34      0.585080   7 H  s                35     -0.566039   7 H  s         
+    22     -0.559043   4 H  s                 9     -0.404050   1 C  pz        
+    32      0.395772   6 C  py               16     -0.388744   2 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.119712D+00
+              MO Center= -5.1D-01, -2.4D-02,  9.2D-02, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.133359   4 H  s                21     -0.789305   4 H  s         
+    50     -0.619130  11 H  s                 7      0.608451   1 C  px        
+    36     -0.601237   8 H  s                45      0.577515  10 C  s         
+    47      0.571318  10 C  py                6     -0.526292   1 C  s         
+     3     -0.513854   1 C  px               37      0.480487   8 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.139864D+00
+              MO Center=  7.7D-01, -1.4D-01, -6.1D-03, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.417003   2 C  py               31     -1.287090   6 C  px        
+    47      1.079952  10 C  py               37      1.069228   8 H  s         
+    52     -0.631228  12 H  s                35      0.624573   7 H  s         
+    45     -0.551157  10 C  s                50     -0.530006  11 H  s         
+     6      0.519072   1 C  s                36     -0.517642   8 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.173249D+00
+              MO Center= -1.2D-01, -1.2D-01, -1.5D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.979680   2 C  py               45     -1.558702  10 C  s         
+    47      1.414005  10 C  py                7      1.023108   1 C  px        
+    30      0.997328   6 C  s                13     -0.727879   2 C  py        
+    50     -0.608736  11 H  s                15      0.584688   2 C  s         
+    52     -0.546156  12 H  s                23     -0.504977   5 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.431644D+00
+              MO Center=  8.5D-03,  5.3D-01, -2.5D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      2.380235  10 C  s                41     -1.275923  10 C  s         
+    17     -1.004908   2 C  py               11     -0.932181   2 C  s         
+    15      0.898601   2 C  s                50     -0.642073  11 H  s         
+    52     -0.622724  12 H  s                 2     -0.555577   1 C  s         
+     6      0.508286   1 C  s                26     -0.496186   6 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.510764D+00
+              MO Center= -2.7D-03,  7.3D-01, -4.9D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      4.131009   2 C  px               46     -2.828786  10 C  px        
+    30     -1.690374   6 C  s                 6      1.398603   1 C  s         
+    12     -0.815701   2 C  px                8      0.790727   1 C  py        
+    32     -0.786532   6 C  py               50     -0.777028  11 H  s         
+    52      0.688842  12 H  s                51      0.680275  12 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.758000D+00
+              MO Center=  4.2D-02,  3.4D-01, -3.9D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      3.511725  10 C  s                 6     -2.212088   1 C  s         
+    17     -1.831538   2 C  py               30     -1.834698   6 C  s         
+    15     -1.495756   2 C  s                41     -1.267271  10 C  s         
+    47     -1.156013  10 C  py                2      1.027453   1 C  s         
+    26      0.979737   6 C  s                11      0.647818   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.892269D+00
+              MO Center=  1.9D-01,  3.2D-02,  5.0D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.185842   2 C  s                30     -2.951914   6 C  s         
+    45     -2.564117  10 C  s                 6     -2.050535   1 C  s         
+    11     -1.657852   2 C  s                26      1.045554   6 C  s         
+    47      0.813293  10 C  py               32     -0.771692   6 C  py        
+     2      0.724548   1 C  s                41      0.538495  10 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.052901D+00
+              MO Center= -1.5D-01, -6.9D-01,  3.3D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.405672   1 C  s                30     -3.847576   6 C  s         
+    16      2.983198   2 C  px                2     -1.562706   1 C  s         
+    26      1.433731   6 C  s                46     -0.984586  10 C  px        
+     7      0.826876   1 C  px               31      0.718295   6 C  px        
+    32     -0.659439   6 C  py               20     -0.490983   3 H  s         
 
 
  center of mass
  --------------
- x =   0.01793865 y =   0.01690081 z =   0.01276717
+ x =   0.01794341 y =   0.01690911 z =   0.01276527
 
  moments of inertia (a.u.)
  ------------------
-         195.596469330548          -4.053569561654          14.971091283732
-          -4.053569561654         213.881497518592           6.318027718797
-          14.971091283732           6.318027718797         382.504164125378
+         195.597364835927          -4.053349368013          14.970738249179
+          -4.053349368013         213.880806415825           6.317344738128
+          14.970738249179           6.317344738128         382.504311228386
 
      Multipole analysis of the density
      ---------------------------------
@@ -28474,72 +44550,18 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.023757     -0.217644     -0.217644      0.411532
-     1   0 1 0     -0.193065      0.262035      0.262035     -0.717135
-     1   0 0 1      0.005446     -0.151649     -0.151649      0.308745
+     1   1 0 0     -0.023746     -0.217700     -0.217700      0.411653
+     1   0 1 0     -0.193033      0.261945      0.261945     -0.716923
+     1   0 0 1      0.005469     -0.151614     -0.151614      0.308696
 
-     2   2 0 0    -18.913466    -75.031945    -75.031945    131.150424
-     2   1 1 0      0.213709     -1.374163     -1.374163      2.962035
-     2   1 0 1     -0.051267      4.779866      4.779866     -9.610999
-     2   0 2 0    -19.558780    -68.295941    -68.295941    117.033102
-     2   0 1 1     -0.138742      1.822026      1.822026     -3.782794
-     2   0 0 2    -20.627159    -16.748995    -16.748995     12.870832
+     2   2 0 0    -18.913426    -75.031661    -75.031661    131.149897
+     2   1 1 0      0.213716     -1.374116     -1.374116      2.961948
+     2   1 0 1     -0.051217      4.779768      4.779768     -9.610753
+     2   0 2 0    -19.558784    -68.296105    -68.296105    117.033426
+     2   0 1 1     -0.138829      1.821812      1.821812     -3.782453
+     2   0 0 2    -20.627154    -16.749036    -16.749036     12.870918
 
 
- Parallel integral file used      21 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.429236  -1.245869   0.241937   -0.000567  -0.001848  -0.002761
-   2 C       0.032014   0.200110   0.055777    0.008869  -0.014639  -0.014436
-   3 H      -2.771754  -2.352385  -1.470988   -0.000818   0.001456   0.002874
-   4 H      -4.017079   0.034479   0.509504    0.003026  -0.002188  -0.000128
-   5 H      -2.382514  -2.571479   1.824705   -0.000248   0.002042  -0.002713
-   6 C       2.353666  -1.375053  -0.120702    0.002496  -0.000883   0.023764
-   7 H       2.516383  -2.707509   1.466686    0.002342   0.006982   0.012912
-   8 H       4.080453  -0.244101  -0.216071    0.000911  -0.001804  -0.000976
-   9 H       1.962337  -2.096180  -2.074098   -0.021142   0.022560  -0.015474
-  10 C       0.142823   2.701383  -0.109047    0.000365  -0.006301  -0.008338
-  11 H      -1.511590   3.864174   0.130468    0.005383  -0.004049   0.005238
-  12 H       1.939700   3.672444  -0.269251   -0.000618  -0.001328   0.000038
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
- neb: finished bead                     2
- neb: final energy  -156.36139448822587     
- neb: running bead                     3
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
             General Information
             -------------------
           SCF calculation type: DFT
@@ -28554,9 +44576,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -28585,7 +44607,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -28597,315 +44619,698 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.429227  -1.245862   0.241933   -0.000567  -0.001844  -0.002758
+   2 C       0.032021   0.200129   0.055750    0.008870  -0.014632  -0.014440
+   3 H      -2.771755  -2.352398  -1.470998   -0.000819   0.001453   0.002870
+   4 H      -4.017072   0.034478   0.509501    0.003027  -0.002188  -0.000128
+   5 H      -2.382505  -2.571478   1.824710   -0.000249   0.002039  -0.002710
+   6 C       2.353668  -1.375056  -0.120701    0.002501  -0.000883   0.023761
+   7 H       2.516377  -2.707496   1.466713    0.002343   0.006980   0.012916
+   8 H       4.080440  -0.244108  -0.216076    0.000907  -0.001806  -0.000976
+   9 H       1.962324  -2.096184  -2.074103   -0.021142   0.022561  -0.015475
+  10 C       0.142828   2.701401  -0.109026    0.000366  -0.006292  -0.008335
+  11 H      -1.511584   3.864158   0.130462    0.005388  -0.004055   0.005237
+  12 H       1.939688   3.672429  -0.269246   -0.000625  -0.001334   0.000038
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ neb: finished bead                     2
+ neb: final energy  -156.36139372099342     
+ neb: running bead                     3
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    186.3
-   Time prior to 1st pass:    186.3
+   Time after variat. SCF:     33.4
+   Time prior to 1st pass:     33.4
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215829
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.943D+05 #integrals = 8.839D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1151002
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3229763492 -2.77D+02  7.45D-04  1.09D-03   187.1
- d= 0,ls=0.0,diis     2   -156.3231932202 -2.17D-04  1.69D-04  2.97D-05   187.4
- d= 0,ls=0.0,diis     3   -156.3231939389 -7.19D-07  8.30D-05  3.17D-05   187.7
- d= 0,ls=0.0,diis     4   -156.3231977472 -3.81D-06  2.69D-05  1.24D-06   188.0
- d= 0,ls=0.0,diis     5   -156.3231978772 -1.30D-07  9.20D-06  4.20D-07   188.2
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3231979318 -5.45D-08  1.70D-06  4.20D-09   188.5
- d= 0,ls=0.0,diis     7   -156.3231979325 -7.51D-10  6.47D-07  2.47D-10   188.8
+ d= 0,ls=0.0,diis     1   -156.3229756348 -2.77D+02  7.45D-04  1.09D-03    33.4
+ d= 0,ls=0.0,diis     2   -156.3231923120 -2.17D-04  1.70D-04  3.02D-05    33.5
+ d= 0,ls=0.0,diis     3   -156.3231929621 -6.50D-07  8.41D-05  3.27D-05    33.5
+ d= 0,ls=0.0,diis     4   -156.3231968884 -3.93D-06  2.71D-05  1.26D-06    33.6
+ d= 0,ls=0.0,diis     5   -156.3231970208 -1.32D-07  9.23D-06  4.26D-07    33.6
 
 
-         Total DFT energy =     -156.323197932523
-      One electron energy =     -447.851908163903
-           Coulomb energy =      195.190476394266
-    Exchange-Corr. energy =      -24.598928825485
- Nuclear repulsion energy =      120.937162662599
+         Total DFT energy =     -156.323197020788
+      One electron energy =     -447.853141098430
+           Coulomb energy =      195.191715047108
+    Exchange-Corr. energy =      -24.598992000581
+ Nuclear repulsion energy =      120.937221031115
 
- Numeric. integr. density =       31.999982382560
+ Numeric. integr. density =       31.999982376659
 
-     Total iterative time =      2.6s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
+ Vector    1  Occ=2.000000D+00  E=-1.012744D+01
+              MO Center=  3.4D-02,  7.8D-02,  5.3D-02, r^2= 4.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.983277   2 C  s                11      0.110923   2 C  s         
+    15     -0.098845   2 C  s                25     -0.069765   6 C  s         
+    45      0.032875  10 C  s                 1     -0.025137   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.012359D+01
+              MO Center=  1.2D+00, -7.2D-01,  6.3D-03, r^2= 4.4D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.983488   6 C  s                26      0.111554   6 C  s         
+    30     -0.090051   6 C  s                10      0.069272   2 C  s         
+     1     -0.027181   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011300D+01
+              MO Center= -1.3D+00, -6.8D-01,  1.4D-01, r^2= 3.4D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.985649   1 C  s                 2      0.112603   1 C  s         
+     6     -0.095460   1 C  s                10      0.026573   2 C  s         
+
  Vector    4  Occ=2.000000D+00  E=-1.008875D+01
               MO Center=  9.2D-02,  1.4D+00, -1.4D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985395  10 C  s         
+    40      0.985395  10 C  s                41      0.106920  10 C  s         
+    45     -0.082410  10 C  s                15      0.025107   2 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.202968D-01
+ Vector    5  Occ=2.000000D+00  E=-8.202983D-01
               MO Center=  1.3D-01, -4.3D-02, -1.9D-02, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.353077   2 C  s                30      0.256536   6 C  s         
-     6      0.202283   1 C  s                45      0.170321  10 C  s         
-    11      0.169168   2 C  s                10     -0.165717   2 C  s         
+    15      0.353076   2 C  s                30      0.256531   6 C  s         
+     6      0.202289   1 C  s                45      0.170319  10 C  s         
+    11      0.169167   2 C  s                10     -0.165717   2 C  s         
+    25     -0.110534   6 C  s                26      0.108883   6 C  s         
+    41      0.103568  10 C  s                40     -0.093401  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.966137D-01
+ Vector    6  Occ=2.000000D+00  E=-6.966153D-01
               MO Center= -5.1D-01, -5.7D-01,  8.0D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.544094   1 C  s                30     -0.350013   6 C  s         
-     1     -0.177522   1 C  s                 2      0.167633   1 C  s         
-    12     -0.154426   2 C  px        
+     6      0.544103   1 C  s                30     -0.349993   6 C  s         
+     1     -0.177525   1 C  s                 2      0.167636   1 C  s         
+    12     -0.154425   2 C  px               25      0.114961   6 C  s         
+    26     -0.108349   6 C  s                21      0.107273   4 H  s         
+    19      0.102239   3 H  s                23      0.101182   5 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.746656D-01
+ Vector    7  Occ=2.000000D+00  E=-6.746658D-01
               MO Center=  2.9D-01,  4.6D-01, -2.3D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.419959  10 C  s                30     -0.360881   6 C  s         
+    45      0.419955  10 C  s                30     -0.360893   6 C  s         
     13      0.206507   2 C  py               41      0.176470  10 C  s         
-    40     -0.169177  10 C  s         
+    40     -0.169177  10 C  s                 6     -0.145685   1 C  s         
+    25      0.118505   6 C  s                26     -0.114766   6 C  s         
+    49      0.104588  11 H  s                51      0.092925  12 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.199259D-01
+ Vector    8  Occ=2.000000D+00  E=-5.199242D-01
               MO Center=  2.6D-01,  1.7D-01,  5.3D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.466469   2 C  s                45     -0.256847  10 C  s         
-    30     -0.253826   6 C  s                 6     -0.181489   1 C  s         
-    43     -0.181708  10 C  py               27     -0.174948   6 C  px        
+    15      0.466470   2 C  s                45     -0.256837  10 C  s         
+    30     -0.253838   6 C  s                 6     -0.181493   1 C  s         
+    43     -0.181705  10 C  py               27     -0.174944   6 C  px        
+     3      0.149147   1 C  px               10     -0.124673   2 C  s         
+    11      0.123416   2 C  s                36     -0.116461   8 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.640655D-01
+ Vector    9  Occ=2.000000D+00  E=-4.640662D-01
               MO Center=  3.0D-01, -3.3D-01,  1.7D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.211796   6 C  pz               34      0.168241   7 H  s         
-    42     -0.163693  10 C  px               33      0.160069   6 C  pz        
-    12     -0.150900   2 C  px        
+    29      0.211809   6 C  pz               34      0.168232   7 H  s         
+    42     -0.163677  10 C  px               33      0.160077   6 C  pz        
+    12     -0.150882   2 C  px               28     -0.132572   6 C  py        
+     4      0.131733   1 C  py               35      0.125287   7 H  s         
+    19     -0.120138   3 H  s                14      0.118695   2 C  pz        
 
- Vector   10  Occ=2.000000D+00  E=-4.483457D-01
+ Vector   10  Occ=2.000000D+00  E=-4.483446D-01
               MO Center=  7.1D-02,  2.5D-01,  3.4D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.238225  10 C  py               13      0.230374   2 C  py        
-    27      0.196132   6 C  px               45     -0.175271  10 C  s         
-    17      0.171945   2 C  py                3     -0.168242   1 C  px        
+    43     -0.238232  10 C  py               13      0.230376   2 C  py        
+    27      0.196112   6 C  px               45     -0.175276  10 C  s         
+    17      0.171950   2 C  py                3     -0.168263   1 C  px        
+    36      0.143987   8 H  s                21      0.135968   4 H  s         
+    31      0.129166   6 C  px               47     -0.126093  10 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.336152D-01
+ Vector   11  Occ=2.000000D+00  E=-4.336190D-01
               MO Center= -2.2D-01,  1.7D-02, -1.2D-03, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.208640  10 C  px                5      0.198614   1 C  pz        
-    23      0.156246   5 H  s         
+    42      0.208661  10 C  px                5      0.198592   1 C  pz        
+    23      0.156246   5 H  s                 9      0.147653   1 C  pz        
+    12      0.142798   2 C  px               49     -0.140600  11 H  s         
+    29      0.138898   6 C  pz               46      0.137646  10 C  px        
+    24      0.133389   5 H  s                39     -0.129211   9 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.941896D-01
+ Vector   12  Occ=2.000000D+00  E=-3.941936D-01
               MO Center= -5.2D-01, -6.5D-01, -7.0D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.289187   1 C  pz                9      0.230473   1 C  pz        
-    19     -0.207689   3 H  s                29     -0.194257   6 C  pz        
-    20     -0.190170   3 H  s                33     -0.170539   6 C  pz        
+     5      0.289201   1 C  pz                9      0.230483   1 C  pz        
+    19     -0.207695   3 H  s                29     -0.194256   6 C  pz        
+    20     -0.190174   3 H  s                33     -0.170539   6 C  pz        
+    34     -0.127970   7 H  s                38      0.116013   9 H  s         
+    35     -0.107689   7 H  s                43      0.106842  10 C  py        
 
- Vector   13  Occ=2.000000D+00  E=-3.709841D-01
+ Vector   13  Occ=2.000000D+00  E=-3.709840D-01
               MO Center= -5.4D-01, -1.2D-01,  1.7D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.263588   1 C  py                8      0.211004   1 C  py        
-    21      0.199693   4 H  s                22      0.186415   4 H  s         
-    42      0.179625  10 C  px               27     -0.160787   6 C  px        
-    23     -0.156721   5 H  s                24     -0.151967   5 H  s         
+     4      0.263595   1 C  py                8      0.211010   1 C  py        
+    21      0.199676   4 H  s                22      0.186396   4 H  s         
+    42      0.179645  10 C  px               27     -0.160766   6 C  px        
+    23     -0.156732   5 H  s                24     -0.151980   5 H  s         
+     3     -0.142611   1 C  px               51      0.132861  12 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.495323D-01
+ Vector   14  Occ=2.000000D+00  E=-3.495326D-01
               MO Center=  3.0D-01, -1.4D-01,  4.1D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.237170   1 C  px               37      0.196104   8 H  s         
-    12     -0.193135   2 C  px                7      0.181325   1 C  px        
-    27      0.179698   6 C  px               13     -0.175558   2 C  py        
-    36      0.172988   8 H  s         
+     3      0.237184   1 C  px               37      0.196120   8 H  s         
+    12     -0.193144   2 C  px                7      0.181334   1 C  px        
+    27      0.179721   6 C  px               13     -0.175545   2 C  py        
+    36      0.173004   8 H  s                52      0.147657  12 H  s         
+    31      0.145709   6 C  px               28      0.144909   6 C  py        
 
- Vector   15  Occ=2.000000D+00  E=-3.274272D-01
+ Vector   15  Occ=2.000000D+00  E=-3.274242D-01
               MO Center=  4.0D-01, -1.4D-02, -5.5D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.273292   6 C  py               32      0.214972   6 C  py        
-    12      0.212059   2 C  px               39     -0.171492   9 H  s         
-    50      0.163164  11 H  s                16      0.162006   2 C  px        
+    28      0.273305   6 C  py               32      0.214989   6 C  py        
+    12      0.212058   2 C  px               39     -0.171502   9 H  s         
+    50      0.163162  11 H  s                16      0.162005   2 C  px        
+    42     -0.146649  10 C  px               49      0.144477  11 H  s         
+    35     -0.134558   7 H  s                13     -0.130218   2 C  py        
 
- Vector   16  Occ=2.000000D+00  E=-2.245558D-01
+ Vector   16  Occ=2.000000D+00  E=-2.245574D-01
               MO Center=  1.6D-01,  5.6D-01, -1.6D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.379468  10 C  pz               44      0.345008  10 C  pz        
-    18      0.305374   2 C  pz               14      0.276225   2 C  pz        
-    39      0.189166   9 H  s         
+    48      0.379468  10 C  pz               44      0.345010  10 C  pz        
+    18      0.305379   2 C  pz               14      0.276229   2 C  pz        
+    39      0.189164   9 H  s                29     -0.134817   6 C  pz        
+    33     -0.133964   6 C  pz               20      0.118218   3 H  s         
+    38      0.112276   9 H  s                32     -0.099791   6 C  py        
 
- Vector   17  Occ=0.000000D+00  E= 4.072121D-02
+ Vector   17  Occ=0.000000D+00  E= 4.072241D-02
               MO Center= -1.9D-02,  4.8D-01, -1.3D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.665611   2 C  pz               48     -0.622025  10 C  pz        
-    20      0.401148   3 H  s                14      0.382263   2 C  pz        
-    39      0.332418   9 H  s                44     -0.315943  10 C  pz        
-    35     -0.185619   7 H  s                24     -0.172807   5 H  s         
-    45      0.165689  10 C  s         
+    18      0.665617   2 C  pz               48     -0.622035  10 C  pz        
+    20      0.401137   3 H  s                14      0.382265   2 C  pz        
+    39      0.332367   9 H  s                44     -0.315948  10 C  pz        
+    35     -0.185646   7 H  s                24     -0.172845   5 H  s         
+    45      0.165674  10 C  s                 9      0.145311   1 C  pz        
 
- Vector   18  Occ=0.000000D+00  E= 8.626401D-02
+ Vector   18  Occ=0.000000D+00  E= 8.625874D-02
               MO Center=  7.5D-01, -8.9D-01, -4.7D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.147302   6 C  s                39     -1.123747   9 H  s         
-    35     -0.616966   7 H  s                 6      0.570129   1 C  s         
-    33     -0.435427   6 C  pz               32     -0.432813   6 C  py        
-    24     -0.404897   5 H  s                20     -0.399236   3 H  s         
-    45      0.311081  10 C  s                 8     -0.258818   1 C  py        
+    30      1.147304   6 C  s                39     -1.123810   9 H  s         
+    35     -0.616917   7 H  s                 6      0.570098   1 C  s         
+    33     -0.435459   6 C  pz               32     -0.432806   6 C  py        
+    24     -0.404859   5 H  s                20     -0.399262   3 H  s         
+    45      0.311041  10 C  s                 8     -0.258823   1 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.381234D-01
+ Vector   19  Occ=0.000000D+00  E= 1.381242D-01
               MO Center=  1.1D-01,  2.0D-01,  2.3D-02, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.173708   1 C  s                37     -0.992423   8 H  s         
-    22     -0.982944   4 H  s                52     -0.681538  12 H  s         
-    45      0.588020  10 C  s                31      0.547134   6 C  px        
-    47      0.527294  10 C  py               50     -0.467315  11 H  s         
-    32      0.413447   6 C  py               39      0.413837   9 H  s         
+     6      1.173798   1 C  s                37     -0.992404   8 H  s         
+    22     -0.982995   4 H  s                52     -0.681520  12 H  s         
+    45      0.588022  10 C  s                31      0.547129   6 C  px        
+    47      0.527284  10 C  py               50     -0.467319  11 H  s         
+    32      0.413435   6 C  py               39      0.413786   9 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.701043D-01
-              MO Center=  2.3D-01,  4.1D-01,  9.3D-02, r^2= 5.5D+00
+ Vector   20  Occ=0.000000D+00  E= 1.701070D-01
+              MO Center=  2.3D-01,  4.0D-01,  9.3D-02, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.921532  11 H  s                52     -0.800258  12 H  s         
-    46      0.754220  10 C  px               35      0.737206   7 H  s         
-    37     -0.735525   8 H  s                 7      0.658634   1 C  px        
-    22      0.653957   4 H  s                33     -0.572290   6 C  pz        
-    31      0.429918   6 C  px               39     -0.360297   9 H  s         
+    50      0.921333  11 H  s                52     -0.800144  12 H  s         
+    46      0.754093  10 C  px               35      0.737366   7 H  s         
+    37     -0.735735   8 H  s                 7      0.658532   1 C  px        
+    22      0.653790   4 H  s                33     -0.572491   6 C  pz        
+    31      0.429904   6 C  px               39     -0.360533   9 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.724108D-01
+ Vector   21  Occ=0.000000D+00  E= 1.724080D-01
               MO Center= -5.8D-01, -8.7D-01,  3.8D-01, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.401962   5 H  s                 6     -0.929095   1 C  s         
-     8      0.780410   1 C  py               39     -0.635177   9 H  s         
-    22     -0.594784   4 H  s                33     -0.589374   6 C  pz        
-    35      0.543222   7 H  s                30      0.462789   6 C  s         
-    50     -0.399586  11 H  s                20      0.383962   3 H  s         
+    24      1.401965   5 H  s                 6     -0.929119   1 C  s         
+     8      0.780387   1 C  py               39     -0.635010   9 H  s         
+    22     -0.595002   4 H  s                33     -0.589063   6 C  pz        
+    35      0.542766   7 H  s                30      0.462911   6 C  s         
+    50     -0.399954  11 H  s                20      0.383954   3 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.835955D-01
+ Vector   22  Occ=0.000000D+00  E= 1.835948D-01
               MO Center=  1.4D-02, -8.2D-01,  8.6D-02, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.539468   1 C  s                35      1.199801   7 H  s         
-    20     -1.051692   3 H  s                30     -1.013176   6 C  s         
-    33     -0.700290   6 C  pz               22     -0.604612   4 H  s         
-    37      0.521763   8 H  s                45     -0.432262  10 C  s         
-    24     -0.395338   5 H  s                52      0.392241  12 H  s         
+     6      1.539332   1 C  s                35      1.199839   7 H  s         
+    20     -1.051734   3 H  s                30     -1.013023   6 C  s         
+    33     -0.700371   6 C  pz               22     -0.604522   4 H  s         
+    37      0.521681   8 H  s                45     -0.432342  10 C  s         
+    24     -0.395126   5 H  s                52      0.392320  12 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.019648D-01
+ Vector   23  Occ=0.000000D+00  E= 2.019700D-01
               MO Center=  6.0D-01,  1.0D+00,  4.4D-02, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.786629  10 C  s                30     -1.276869   6 C  s         
-    52     -1.125293  12 H  s                50     -1.058529  11 H  s         
-    37      0.860173   8 H  s                35      0.574649   7 H  s         
-     6     -0.548836   1 C  s                17     -0.503259   2 C  py        
-    47      0.429461  10 C  py               15      0.353320   2 C  s         
+    45      1.786569  10 C  s                30     -1.276975   6 C  s         
+    52     -1.125270  12 H  s                50     -1.058496  11 H  s         
+    37      0.860227   8 H  s                35      0.574740   7 H  s         
+     6     -0.548786   1 C  s                17     -0.503280   2 C  py        
+    47      0.429463  10 C  py               15      0.353443   2 C  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.098600D-01
+ Vector   24  Occ=0.000000D+00  E= 2.098591D-01
               MO Center= -1.0D+00, -8.9D-01, -1.4D-01, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.432282   3 H  s                 9      1.243273   1 C  pz        
-    24     -0.922179   5 H  s                22     -0.698016   4 H  s         
-    15      0.555134   2 C  s                45     -0.491236  10 C  s         
-    35      0.460281   7 H  s                30     -0.456563   6 C  s         
-    39     -0.420202   9 H  s                18     -0.356988   2 C  pz        
+    20      1.432203   3 H  s                 9      1.243242   1 C  pz        
+    24     -0.922211   5 H  s                22     -0.698025   4 H  s         
+    15      0.555097   2 C  s                45     -0.491518  10 C  s         
+    35      0.460357   7 H  s                30     -0.456444   6 C  s         
+    39     -0.420273   9 H  s                18     -0.356966   2 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.393715D-01
+ Vector   25  Occ=0.000000D+00  E= 2.393729D-01
               MO Center= -1.6D-01,  2.7D-01,  2.0D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.046358   4 H  s                50     -0.950346  11 H  s         
-     8     -0.876389   1 C  py               37     -0.880308   8 H  s         
-    32      0.785402   6 C  py               35      0.741741   7 H  s         
-    52      0.709729  12 H  s                24     -0.703983   5 H  s         
-    46     -0.680600  10 C  px                6     -0.560794   1 C  s         
+    22      1.046387   4 H  s                50     -0.950414  11 H  s         
+     8     -0.876397   1 C  py               37     -0.880298   8 H  s         
+    32      0.785390   6 C  py               35      0.741673   7 H  s         
+    52      0.709727  12 H  s                24     -0.703878   5 H  s         
+    46     -0.680615  10 C  px                6     -0.560907   1 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.630339D-01
+ Vector   26  Occ=0.000000D+00  E= 2.630338D-01
               MO Center= -2.5D-01, -3.4D-01,  8.8D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.941956   2 C  s                 6     -1.140948   1 C  s         
-     7     -1.091389   1 C  px               31      1.049859   6 C  px        
-    30     -1.009679   6 C  s                45     -0.755038  10 C  s         
-    17     -0.690256   2 C  py                8     -0.559413   1 C  py        
-    50      0.463521  11 H  s                47      0.347721  10 C  py        
+    15      2.941930   2 C  s                 6     -1.140907   1 C  s         
+     7     -1.091371   1 C  px               31      1.049854   6 C  px        
+    30     -1.009689   6 C  s                45     -0.755090  10 C  s         
+    17     -0.690245   2 C  py                8     -0.559413   1 C  py        
+    50      0.463586  11 H  s                47      0.347692  10 C  py        
 
- Vector   27  Occ=0.000000D+00  E= 3.500540D-01
+ Vector   27  Occ=0.000000D+00  E= 3.500553D-01
               MO Center=  3.0D-01,  1.1D-01, -2.7D-02, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.478509   2 C  px               30     -1.598102   6 C  s         
-    46     -1.454379  10 C  px               31      1.143604   6 C  px        
-     6      1.129509   1 C  s                52      1.114773  12 H  s         
-    32     -1.056493   6 C  py               50     -1.058818  11 H  s         
-     7      0.934612   1 C  px                8      0.834895   1 C  py        
+    16      2.478477   2 C  px               30     -1.598042   6 C  s         
+    46     -1.454421  10 C  px               31      1.143571   6 C  px        
+     6      1.129518   1 C  s                52      1.114827  12 H  s         
+    32     -1.056452   6 C  py               50     -1.058881  11 H  s         
+     7      0.934619   1 C  px                8      0.834893   1 C  py        
 
- Vector   28  Occ=0.000000D+00  E= 4.345217D-01
+ Vector   28  Occ=0.000000D+00  E= 4.345242D-01
               MO Center=  1.1D-01,  1.1D+00, -1.2D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.116652   2 C  py               45     -2.910806  10 C  s         
-    47      2.827020  10 C  py               15      2.243293   2 C  s         
-    31     -1.018823   6 C  px                7      0.796776   1 C  px        
-    37      0.708990   8 H  s                22      0.588042   4 H  s         
-    30      0.520907   6 C  s                52     -0.500678  12 H  s         
+    17      3.116648   2 C  py               45     -2.910778  10 C  s         
+    47      2.827027  10 C  py               15      2.243284   2 C  s         
+    31     -1.018808   6 C  px                7      0.796793   1 C  px        
+    37      0.708983   8 H  s                22      0.588042   4 H  s         
+    30      0.520881   6 C  s                52     -0.500684  12 H  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.467100D-01
+ Vector   29  Occ=0.000000D+00  E= 6.467104D-01
               MO Center= -7.5D-02, -6.6D-01,  6.9D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.668636   6 C  px                8      0.535504   1 C  py        
-    27     -0.494700   6 C  px                7     -0.483820   1 C  px        
-     3      0.432999   1 C  px               21     -0.373088   4 H  s         
-    15      0.366613   2 C  s                36     -0.323622   8 H  s         
-     4     -0.316542   1 C  py               43      0.293413  10 C  py        
+    31      0.668642   6 C  px                8      0.535532   1 C  py        
+    27     -0.494697   6 C  px                7     -0.483817   1 C  px        
+     3      0.433009   1 C  px               21     -0.373084   4 H  s         
+    15      0.366623   2 C  s                36     -0.323623   8 H  s         
+     4     -0.316544   1 C  py               43      0.293400  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.831459D-01
+              MO Center= -5.6D-01, -1.5D-01, -2.4D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.738544   1 C  px               46     -0.597461  10 C  px        
+     8      0.593146   1 C  py               17      0.561141   2 C  py        
+    32     -0.551304   6 C  py                3     -0.499469   1 C  px        
+     4     -0.438268   1 C  py                9     -0.383149   1 C  pz        
+    28      0.380280   6 C  py                6      0.362288   1 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.215155D-01
+              MO Center= -4.8D-01,  1.6D-01,  1.5D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.711259   1 C  pz                7      0.576905   1 C  px        
+    44     -0.568738  10 C  pz               48      0.495806  10 C  pz        
+    14     -0.461392   2 C  pz               17      0.416419   2 C  py        
+     5     -0.398864   1 C  pz               19      0.367428   3 H  s         
+     8      0.338016   1 C  py                3     -0.328676   1 C  px        
+
+ Vector   32  Occ=0.000000D+00  E= 7.259948D-01
+              MO Center=  6.7D-01, -1.9D-01, -5.8D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.924053   2 C  py               31     -0.903938   6 C  px        
+    32      0.596026   6 C  py               28     -0.550730   6 C  py        
+     7      0.518187   1 C  px               15     -0.508977   2 C  s         
+    45     -0.501344  10 C  s                27      0.488368   6 C  px        
+    43      0.453970  10 C  py                9     -0.363373   1 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.762907D-01
+              MO Center=  4.7D-01, -5.7D-02, -6.9D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.067394   6 C  pz               17     -0.810102   2 C  py        
+    29     -0.640169   6 C  pz               48      0.640501  10 C  pz        
+     9     -0.507605   1 C  pz               44     -0.484551  10 C  pz        
+    45      0.459637  10 C  s                18     -0.449660   2 C  pz        
+    31      0.415729   6 C  px               30     -0.380947   6 C  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.057394D-01
+              MO Center=  6.1D-02,  5.7D-02,  1.1D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.376051   2 C  py               45     -0.940363  10 C  s         
+     8     -0.793482   1 C  py                9     -0.615472   1 C  pz        
+    44     -0.559364  10 C  pz               30      0.517743   6 C  s         
+     6      0.443459   1 C  s                46      0.438261  10 C  px        
+    32     -0.407975   6 C  py               43      0.390654  10 C  py        
+
+ Vector   35  Occ=0.000000D+00  E= 8.289836D-01
+              MO Center=  7.5D-01, -1.7D-02,  1.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.658559   6 C  pz               18      0.630715   2 C  pz        
+    39      0.597254   9 H  s                48     -0.562985  10 C  pz        
+    31      0.526164   6 C  px               16      0.509222   2 C  px        
+    14     -0.464415   2 C  pz               12     -0.452013   2 C  px        
+    34     -0.439510   7 H  s                 9     -0.419019   1 C  pz        
+
+ Vector   36  Occ=0.000000D+00  E= 8.616970D-01
+              MO Center= -1.3D-01,  1.0D+00,  2.6D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.749853   2 C  px               17     -0.686119   2 C  py        
+    49      0.673692  11 H  s                31      0.584373   6 C  px        
+    47     -0.569863  10 C  py               13      0.502498   2 C  py        
+    51      0.504795  12 H  s                18     -0.423898   2 C  pz        
+    30     -0.383544   6 C  s                 9      0.364448   1 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.686354D-01
+              MO Center= -1.8D-01,  1.5D-01,  1.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.023136   2 C  px                7      0.741703   1 C  px        
+    18     -0.567751   2 C  pz                8      0.543883   1 C  py        
+    12     -0.525751   2 C  px               47      0.493238  10 C  py        
+    31      0.454109   6 C  px               51     -0.435429  12 H  s         
+    39     -0.432339   9 H  s                14      0.404376   2 C  pz        
+
+ Vector   38  Occ=0.000000D+00  E= 9.185635D-01
+              MO Center= -1.2D-01, -4.1D-01, -1.5D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.205162   1 C  pz               33      1.207215   6 C  pz        
+    17      1.083086   2 C  py               18     -1.080621   2 C  pz        
+     8     -0.831633   1 C  py               45     -0.761897  10 C  s         
+    39      0.715967   9 H  s                24     -0.701974   5 H  s         
+    16     -0.698242   2 C  px               35     -0.614058   7 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.823117D-01
+              MO Center=  8.8D-01, -6.0D-02, -1.6D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.368751   2 C  px               32     -1.310043   6 C  py        
+    37      1.105488   8 H  s                46     -1.004401  10 C  px        
+     6      0.865101   1 C  s                52      0.822148  12 H  s         
+    35     -0.711547   7 H  s                31     -0.646805   6 C  px        
+    39     -0.578574   9 H  s                27      0.506149   6 C  px        
+
+ Vector   40  Occ=0.000000D+00  E= 9.959928D-01
+              MO Center= -5.5D-01, -6.2D-01, -1.9D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.226054   1 C  py               17     -1.064887   2 C  py        
+    20      0.811615   3 H  s                22     -0.780812   4 H  s         
+    45      0.781772  10 C  s                 4     -0.666883   1 C  py        
+     7     -0.634923   1 C  px               19     -0.538353   3 H  s         
+    30     -0.540684   6 C  s                38     -0.526254   9 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.021760D+00
+              MO Center=  3.6D-01, -6.7D-01,  2.5D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.913847   7 H  s                34     -0.756693   7 H  s         
+    39     -0.632572   9 H  s                18     -0.620909   2 C  pz        
+    32      0.569167   6 C  py                8     -0.535553   1 C  py        
+    22      0.514910   4 H  s                16     -0.424436   2 C  px        
+    23     -0.386522   5 H  s                31      0.387081   6 C  px        
+
+ Vector   42  Occ=0.000000D+00  E= 1.062236D+00
+              MO Center= -1.4D-01,  3.3D-01,  9.8D-02, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.493959  10 C  px               52     -1.130398  12 H  s         
+    50      1.073881  11 H  s                24      0.928459   5 H  s         
+    42     -0.745174  10 C  px               35     -0.691890   7 H  s         
+    37      0.591770   8 H  s                32     -0.573823   6 C  py        
+     8      0.538084   1 C  py               20     -0.505362   3 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077400D+00
+              MO Center= -4.2D-01, -3.4D-01, -3.4D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.084023   3 H  s                46      0.738235  10 C  px        
+    39     -0.732153   9 H  s                19     -0.723464   3 H  s         
+    52     -0.712444  12 H  s                50      0.688893  11 H  s         
+    24     -0.656098   5 H  s                 9      0.482205   1 C  pz        
+    23      0.461594   5 H  s                 5     -0.458697   1 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.088543D+00
+              MO Center= -8.6D-01, -4.2D-01,  2.3D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      0.872386   4 H  s                46     -0.832243  10 C  px        
+    22     -0.686628   4 H  s                23     -0.596608   5 H  s         
+    32      0.560999   6 C  py               24      0.532771   5 H  s         
+    16     -0.478113   2 C  px               31      0.465709   6 C  px        
+     8     -0.417594   1 C  py               42      0.400757  10 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.129986D+00
+              MO Center= -6.6D-01, -7.0D-01,  3.0D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.097962   4 H  s                31      1.062978   6 C  px        
+    17     -0.987118   2 C  py                7      0.799478   1 C  px        
+     6     -0.683406   1 C  s                45      0.680667  10 C  s         
+    21     -0.652823   4 H  s                34      0.650809   7 H  s         
+     3     -0.603882   1 C  px               35     -0.586197   7 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.140670D+00
+              MO Center=  7.9D-01,  6.2D-01, -6.7D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.445755  10 C  py               17      1.282591   2 C  py        
+    50     -0.973746  11 H  s                37      0.963099   8 H  s         
+    31     -0.870409   6 C  px               52     -0.793372  12 H  s         
+    36     -0.699054   8 H  s                43     -0.639989  10 C  py        
+    32      0.581092   6 C  py               35      0.504351   7 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.194262D+00
+              MO Center=  4.1D-01, -2.4D-01, -8.2D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.047586   2 C  py               45     -1.798639  10 C  s         
+    47      1.150526  10 C  py               30      1.012558   6 C  s         
+     7      0.833567   1 C  px               15      0.792582   2 C  s         
+    13     -0.717660   2 C  py                6      0.686446   1 C  s         
+    16      0.600833   2 C  px               32     -0.563199   6 C  py        
+
+ Vector   48  Occ=0.000000D+00  E= 1.451030D+00
+              MO Center= -7.7D-02,  5.2D-01, -6.8D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      2.546170  10 C  s                41     -1.276217  10 C  s         
+    17     -1.147179   2 C  py               11     -0.889844   2 C  s         
+    16     -0.763843   2 C  px               15      0.753155   2 C  s         
+    52     -0.722650  12 H  s                 2     -0.634362   1 C  s         
+    30      0.609353   6 C  s                50     -0.555393  11 H  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.491469D+00
+              MO Center=  2.2D-02,  7.9D-01, -1.2D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      4.060279   2 C  px               46     -2.739106  10 C  px        
+    30     -2.138118   6 C  s                 6      1.563499   1 C  s         
+    50     -0.868049  11 H  s                12     -0.782528   2 C  px        
+     8      0.716963   1 C  py               45      0.695457  10 C  s         
+    51      0.696499  12 H  s                49     -0.652753  11 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.771441D+00
+              MO Center=  1.4D-01,  4.0D-02, -2.5D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.727020   1 C  s                45     -2.546630  10 C  s         
+    30      2.313548   6 C  s                17      1.448956   2 C  py        
+    26     -1.228069   6 C  s                 2     -1.168914   1 C  s         
+    41      1.038455  10 C  s                47      0.908913  10 C  py        
+    22     -0.501201   4 H  s                37     -0.481725   8 H  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.840854D+00
+              MO Center=  4.3D-01,  1.7D-01,  8.2D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.057830   2 C  s                45     -3.248604  10 C  s         
+    30     -3.119128   6 C  s                11     -1.650376   2 C  s         
+    16      1.173251   2 C  px               26      1.065599   6 C  s         
+    47      1.010945  10 C  py               17      0.937778   2 C  py        
+    32     -0.862590   6 C  py               41      0.794737  10 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.050666D+00
+              MO Center= -3.9D-01, -6.1D-01,  3.0D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.589642   1 C  s                30     -2.686050   6 C  s         
+    16      2.378558   2 C  px               15     -1.966746   2 C  s         
+     2     -1.630442   1 C  s                26      1.164330   6 C  s         
+     7      0.850670   1 C  px               45      0.779938  10 C  s         
+    11      0.769010   2 C  s                32     -0.567505   6 C  py        
 
 
  center of mass
  --------------
- x =   0.03415142 y =  -0.01384889 z =   0.02114942
+ x =   0.03415018 y =  -0.01384687 z =   0.02113921
 
  moments of inertia (a.u.)
  ------------------
-         191.675115618143          -8.007685941916          11.066754761735
-          -8.007685941916         212.714491925301          15.949617855690
-          11.066754761735          15.949617855690         374.335617276125
+         191.675863560919          -8.007965767823          11.066669129209
+          -8.007965767823         212.713487204703          15.948327580535
+          11.066669129209          15.948327580535         374.335867252898
 
      Multipole analysis of the density
      ---------------------------------
@@ -28914,72 +45319,18 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.039376     -0.432176     -0.432176      0.824976
-     1   0 1 0     -0.217334      0.641977      0.641977     -1.501287
-     1   0 0 1      0.041235     -0.240634     -0.240634      0.522502
+     1   1 0 0     -0.039359     -0.432152     -0.432152      0.824944
+     1   0 1 0     -0.217287      0.641974      0.641974     -1.501236
+     1   0 0 1      0.041336     -0.240453     -0.240453      0.522241
 
-     2   2 0 0    -18.977092    -74.043217    -74.043217    129.109342
-     2   1 1 0      0.380585     -2.743080     -2.743080      5.866744
-     2   1 0 1      0.150767      3.645059      3.645059     -7.139350
-     2   0 2 0    -20.045791    -66.622672    -66.622672    113.199554
-     2   0 1 1     -0.376328      4.683372      4.683372     -9.743072
-     2   0 0 2    -20.557570    -17.308454    -17.308454     14.059338
+     2   2 0 0    -18.976960    -74.042900    -74.042900    129.108839
+     2   1 1 0      0.380539     -2.743205     -2.743205      5.866949
+     2   1 0 1      0.150915      3.645068      3.645068     -7.139222
+     2   0 2 0    -20.045739    -66.622813    -66.622813    113.199886
+     2   0 1 1     -0.376515      4.682973      4.682973     -9.742461
+     2   0 0 2    -20.557625    -17.308440    -17.308440     14.059254
 
 
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.402882  -1.293852   0.262049   -0.000296  -0.003387  -0.005281
-   2 C       0.053335   0.154921   0.100642    0.020764  -0.030934  -0.027936
-   3 H      -2.795258  -2.311510  -1.487316   -0.001229   0.002327   0.005034
-   4 H      -3.964311  -0.015177   0.614991    0.005657  -0.003866  -0.000630
-   5 H      -2.345713  -2.687326   1.774428   -0.000552   0.003612  -0.004561
-   6 C       2.356662  -1.370657   0.011374    0.003060   0.000032   0.054008
-   7 H       2.486558  -2.764305   1.563764    0.004371   0.010484   0.024225
-   8 H       4.098800  -0.258965  -0.025170    0.002865  -0.002370  -0.000768
-   9 H       1.702863  -1.593929  -2.192008   -0.045034   0.043575  -0.038491
-  10 C       0.174840   2.633328  -0.263348    0.000946  -0.010344  -0.015748
-  11 H      -1.439019   3.818183   0.032358    0.010299  -0.006946   0.009993
-  12 H       1.989328   3.569302  -0.422845   -0.000849  -0.002182   0.000155
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
- neb: finished bead                     3
- neb: final energy  -156.32319793252302     
- neb: running bead                     4
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
             General Information
             -------------------
           SCF calculation type: DFT
@@ -28994,9 +45345,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -29025,7 +45376,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -29037,319 +45388,699 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.402880  -1.293853   0.262032   -0.000296  -0.003387  -0.005285
+   2 C       0.053325   0.154926   0.100600    0.020758  -0.030934  -0.027941
+   3 H      -2.795260  -2.311523  -1.487320   -0.001228   0.002329   0.005036
+   4 H      -3.964302  -0.015179   0.614988    0.005658  -0.003866  -0.000629
+   5 H      -2.345701  -2.687321   1.774435   -0.000553   0.003609  -0.004557
+   6 C       2.356655  -1.370666   0.011352    0.003054   0.000032   0.053984
+   7 H       2.486555  -2.764277   1.563809    0.004373   0.010480   0.024234
+   8 H       4.098794  -0.258969  -0.025175    0.002867  -0.002370  -0.000765
+   9 H       1.702852  -1.593925  -2.191996   -0.045031   0.043578  -0.038479
+  10 C       0.174849   2.633344  -0.263320    0.000947  -0.010334  -0.015743
+  11 H      -1.439010   3.818166   0.032351    0.010304  -0.006952   0.009991
+  12 H       1.989327   3.569291  -0.422837   -0.000854  -0.002186   0.000153
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ neb: finished bead                     3
+ neb: final energy  -156.32319702078769     
+ neb: running bead                     4
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    189.5
-   Time prior to 1st pass:    189.5
+   Time after variat. SCF:     33.9
+   Time prior to 1st pass:     33.9
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215829
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.954D+05 #integrals = 8.874D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1151002
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2566014235 -2.77D+02  8.18D-04  9.72D-04   190.1
- d= 0,ls=0.0,diis     2   -156.2568186786 -2.17D-04  1.92D-04  2.92D-05   190.4
- d= 0,ls=0.0,diis     3   -156.2568163301  2.35D-06  1.27D-04  5.64D-05   190.7
- d= 0,ls=0.0,diis     4   -156.2568233835 -7.05D-06  3.53D-05  1.97D-06   190.9
- d= 0,ls=0.0,diis     5   -156.2568236609 -2.77D-07  9.25D-06  3.13D-07   191.2
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2568237005 -3.97D-08  2.43D-06  9.78D-09   191.5
- d= 0,ls=0.0,diis     7   -156.2568237020 -1.47D-09  1.75D-06  1.68D-09   191.8
+ d= 0,ls=0.0,diis     1   -156.2566012395 -2.77D+02  8.18D-04  9.73D-04    33.9
+ d= 0,ls=0.0,diis     2   -156.2568184355 -2.17D-04  1.97D-04  3.07D-05    33.9
+ d= 0,ls=0.0,diis     3   -156.2568156586  2.78D-06  1.31D-04  6.10D-05    34.0
+ d= 0,ls=0.0,diis     4   -156.2568233309 -7.67D-06  3.52D-05  1.95D-06    34.0
+ d= 0,ls=0.0,diis     5   -156.2568236054 -2.74D-07  9.32D-06  3.18D-07    34.1
 
 
-         Total DFT energy =     -156.256823702002
-      One electron energy =     -448.218454996222
-           Coulomb energy =      195.345035818073
-    Exchange-Corr. energy =      -24.567422556633
- Nuclear repulsion energy =      121.184018032780
+         Total DFT energy =     -156.256823605382
+      One electron energy =     -448.218436769145
+           Coulomb energy =      195.344766592629
+    Exchange-Corr. energy =      -24.567396595168
+ Nuclear repulsion energy =      121.184243166302
 
- Numeric. integr. density =       32.000027044921
+ Numeric. integr. density =       32.000027053557
 
-     Total iterative time =      2.3s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.007925D+01
+ Vector    1  Occ=2.000000D+00  E=-1.013682D+01
+              MO Center=  8.8D-01, -4.8D-01,  8.5D-02, r^2= 4.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.819182   6 C  s                10     -0.548616   2 C  s         
+    26      0.091604   6 C  s                30     -0.079734   6 C  s         
+    15      0.067536   2 C  s                11     -0.062820   2 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.013628D+01
+              MO Center=  4.2D-01, -1.9D-01,  6.9D-02, r^2= 4.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.819449   2 C  s                25      0.548694   6 C  s         
+    11      0.093699   2 C  s                15     -0.078077   2 C  s         
+    26      0.060754   6 C  s                30     -0.031247   6 C  s         
+    45      0.028696  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011524D+01
+              MO Center= -1.3D+00, -7.1D-01,  1.5D-01, r^2= 3.0D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.986097   1 C  s                 2      0.112693   1 C  s         
+     6     -0.095649   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.007924D+01
               MO Center=  1.1D-01,  1.4D+00, -2.2D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985493  10 C  s         
+    40      0.985493  10 C  s                41      0.107197  10 C  s         
+    45     -0.082630  10 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.301503D-01
+ Vector    5  Occ=2.000000D+00  E=-8.301579D-01
               MO Center=  1.7D-01, -8.1D-02, -2.1D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.393629   2 C  s                30      0.233372   6 C  s         
-     6      0.189462   1 C  s                10     -0.169983   2 C  s         
-    11      0.167355   2 C  s         
+    15      0.393636   2 C  s                30      0.233368   6 C  s         
+     6      0.189464   1 C  s                10     -0.169984   2 C  s         
+    11      0.167355   2 C  s                45      0.145498  10 C  s         
+    25     -0.110846   6 C  s                26      0.111302   6 C  s         
+    41      0.097208  10 C  s                 2      0.089528   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.002907D-01
+ Vector    6  Occ=2.000000D+00  E=-7.002962D-01
               MO Center= -6.1D-01, -5.7D-01,  1.1D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.555027   1 C  s                30     -0.300255   6 C  s         
-     1     -0.182540   1 C  s                 2      0.172905   1 C  s         
-    12     -0.158439   2 C  px        
+     6      0.555031   1 C  s                30     -0.300247   6 C  s         
+     1     -0.182541   1 C  s                 2      0.172906   1 C  s         
+    12     -0.158439   2 C  px               21      0.109643   4 H  s         
+    19      0.106261   3 H  s                23      0.104666   5 H  s         
+    25      0.103002   6 C  s                26     -0.099333   6 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.692671D-01
+ Vector    7  Occ=2.000000D+00  E=-6.692677D-01
               MO Center=  3.5D-01,  4.4D-01,  1.2D-03, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.416324  10 C  s                30     -0.370727   6 C  s         
-    13      0.208290   2 C  py               41      0.173715  10 C  s         
-    40     -0.168053  10 C  s         
+    45      0.416307  10 C  s                30     -0.370736   6 C  s         
+    13      0.208299   2 C  py               41      0.173714  10 C  s         
+    40     -0.168052  10 C  s                25      0.124098   6 C  s         
+    26     -0.122608   6 C  s                 6     -0.105327   1 C  s         
+    49      0.105775  11 H  s                51      0.090880  12 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.271297D-01
-              MO Center=  4.4D-01, -9.3D-03,  9.2D-02, r^2= 3.5D+00
+ Vector    8  Occ=2.000000D+00  E=-5.271306D-01
+              MO Center=  4.4D-01, -9.4D-03,  9.2D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.461395   2 C  s                30     -0.288130   6 C  s         
-    45     -0.262624  10 C  s                27     -0.187777   6 C  px        
-     6     -0.174976   1 C  s         
+    15      0.461384   2 C  s                30     -0.288141   6 C  s         
+    45     -0.262617  10 C  s                27     -0.187780   6 C  px        
+     6     -0.174979   1 C  s                43     -0.148638  10 C  py        
+     3      0.137644   1 C  px               36     -0.126090   8 H  s         
+    34     -0.118634   7 H  s                10     -0.113010   2 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.715542D-01
+ Vector    9  Occ=2.000000D+00  E=-4.715587D-01
               MO Center=  1.5D-01, -3.2D-01,  2.1D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29     -0.177672   6 C  pz               12      0.167559   2 C  px        
-    42      0.157251  10 C  px               28      0.156023   6 C  py        
-    34     -0.153359   7 H  s         
+    29     -0.177684   6 C  pz               12      0.167555   2 C  px        
+    42      0.157233  10 C  px               28      0.155995   6 C  py        
+    34     -0.153351   7 H  s                 3     -0.137781   1 C  px        
+    16      0.137987   2 C  px               33     -0.137264   6 C  pz        
+     4     -0.130983   1 C  py                6      0.126575   1 C  s         
 
  Vector   10  Occ=2.000000D+00  E=-4.497525D-01
               MO Center=  7.7D-02,  2.3D-01,  4.5D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.224067  10 C  py               13      0.210639   2 C  py        
-    27      0.201455   6 C  px               45     -0.197461  10 C  s         
-     4      0.173472   1 C  py               17      0.163846   2 C  py        
+    43     -0.224069  10 C  py               13      0.210632   2 C  py        
+    27      0.201443   6 C  px               45     -0.197493  10 C  s         
+     4      0.173467   1 C  py               17      0.163848   2 C  py        
+    36      0.138852   8 H  s                21      0.130001   4 H  s         
+    31      0.128509   6 C  px                3     -0.127417   1 C  px        
 
- Vector   11  Occ=2.000000D+00  E=-4.288995D-01
+ Vector   11  Occ=2.000000D+00  E=-4.289048D-01
               MO Center= -5.3D-01, -2.6D-01,  3.1D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.274372   1 C  pz                9      0.208364   1 C  pz        
-    23      0.161937   5 H  s                42      0.152188  10 C  px        
+     5      0.274364   1 C  pz                9      0.208360   1 C  pz        
+    23      0.161941   5 H  s                42      0.152191  10 C  px        
+    24      0.137217   5 H  s                19     -0.133609   3 H  s         
+    12      0.126933   2 C  px               14      0.126460   2 C  pz        
+    20     -0.122366   3 H  s                49     -0.118798  11 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.877809D-01
+ Vector   12  Occ=2.000000D+00  E=-3.877868D-01
               MO Center= -3.0D-01, -1.6D-01, -7.8D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.193894   1 C  pz               43      0.194583  10 C  py        
-    29     -0.181496   6 C  pz               13     -0.169492   2 C  py        
-    19     -0.167900   3 H  s                33     -0.164287   6 C  pz        
-     4      0.156796   1 C  py                9      0.157223   1 C  pz        
-    20     -0.155616   3 H  s         
+     5      0.193907   1 C  pz               43      0.194582  10 C  py        
+    29     -0.181492   6 C  pz               13     -0.169483   2 C  py        
+    19     -0.167914   3 H  s                33     -0.164288   6 C  pz        
+     4      0.156827   1 C  py                9      0.157232   1 C  pz        
+    20     -0.155626   3 H  s                50      0.136935  11 H  s         
 
  Vector   13  Occ=2.000000D+00  E=-3.728359D-01
               MO Center= -3.5D-01, -2.4D-01,  2.0D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.221977   1 C  py               21      0.193523   4 H  s         
-    27     -0.188810   6 C  px                3     -0.183843   1 C  px        
-     8      0.180123   1 C  py               22      0.180823   4 H  s         
-    42      0.169809  10 C  px               23     -0.155590   5 H  s         
+     4      0.221956   1 C  py               21      0.193505   4 H  s         
+    27     -0.188810   6 C  px                3     -0.183838   1 C  px        
+     8      0.180110   1 C  py               22      0.180801   4 H  s         
+    42      0.169829  10 C  px               23     -0.155590   5 H  s         
+     7     -0.149244   1 C  px               24     -0.146891   5 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.503478D-01
+ Vector   14  Occ=2.000000D+00  E=-3.503510D-01
               MO Center=  1.2D-01,  1.7D-01,  1.4D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.228994   1 C  px               12     -0.203969   2 C  px        
-    42      0.192666  10 C  px               52      0.187457  12 H  s         
-     7      0.176453   1 C  px               51      0.165074  12 H  s         
-    37      0.161368   8 H  s                27      0.156923   6 C  px        
-    46      0.156969  10 C  px               13     -0.151650   2 C  py        
+     3      0.228982   1 C  px               12     -0.203927   2 C  px        
+    42      0.192654  10 C  px               52      0.187443  12 H  s         
+     7      0.176441   1 C  px               51      0.165064  12 H  s         
+    37      0.161380   8 H  s                27      0.156907   6 C  px        
+    46      0.156960  10 C  px               13     -0.151669   2 C  py        
 
- Vector   15  Occ=2.000000D+00  E=-3.317917D-01
+ Vector   15  Occ=2.000000D+00  E=-3.317914D-01
               MO Center=  3.3D-01, -1.8D-01, -7.7D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.257840   6 C  py               39     -0.203476   9 H  s         
-    32      0.199947   6 C  py               14      0.180028   2 C  pz        
-    12      0.165646   2 C  px               18      0.156752   2 C  pz        
+    28      0.257840   6 C  py               39     -0.203461   9 H  s         
+    32      0.199955   6 C  py               14      0.180016   2 C  pz        
+    12      0.165683   2 C  px               18      0.156742   2 C  pz        
+    35     -0.146433   7 H  s                 5     -0.141571   1 C  pz        
+    50      0.123454  11 H  s                16      0.120242   2 C  px        
 
- Vector   16  Occ=2.000000D+00  E=-1.951315D-01
+ Vector   16  Occ=2.000000D+00  E=-1.951342D-01
               MO Center=  3.6D-01,  4.5D-01, -2.5D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.400321  10 C  pz               44      0.343195  10 C  pz        
-    18      0.270605   2 C  pz               39      0.242042   9 H  s         
-    33     -0.239836   6 C  pz               14      0.213191   2 C  pz        
-    29     -0.183593   6 C  pz               32     -0.152214   6 C  py        
+    48      0.400308  10 C  pz               44      0.343189  10 C  pz        
+    18      0.270623   2 C  pz               39      0.242035   9 H  s         
+    33     -0.239833   6 C  pz               14      0.213205   2 C  pz        
+    29     -0.183590   6 C  pz               32     -0.152221   6 C  py        
+    28     -0.143479   6 C  py               15     -0.114396   2 C  s         
 
- Vector   17  Occ=0.000000D+00  E= 1.533912D-02
+ Vector   17  Occ=0.000000D+00  E= 1.533291D-02
               MO Center=  8.6D-01, -7.1D-01, -7.3D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.054826   9 H  s                30     -0.683576   6 C  s         
-    33      0.490577   6 C  pz               35      0.291499   7 H  s         
-    32      0.288873   6 C  py               29      0.253678   6 C  pz        
-    20      0.233805   3 H  s                38      0.226411   9 H  s         
-     6     -0.220452   1 C  s                15     -0.169737   2 C  s         
+    39      1.054789   9 H  s                30     -0.683711   6 C  s         
+    33      0.490597   6 C  pz               35      0.291583   7 H  s         
+    32      0.288905   6 C  py               29      0.253688   6 C  pz        
+    20      0.233716   3 H  s                38      0.226410   9 H  s         
+     6     -0.220424   1 C  s                15     -0.169703   2 C  s         
 
- Vector   18  Occ=0.000000D+00  E= 3.885864D-02
+ Vector   18  Occ=0.000000D+00  E= 3.885993D-02
               MO Center=  3.7D-02,  3.9D-01, -1.4D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.690992   2 C  pz               48     -0.584389  10 C  pz        
-    20      0.391728   3 H  s                14      0.378713   2 C  pz        
-    30      0.310500   6 C  s                44     -0.295181  10 C  pz        
-    45      0.259676  10 C  s                35     -0.244340   7 H  s         
-    39      0.221800   9 H  s                24     -0.165021   5 H  s         
+    18      0.691030   2 C  pz               48     -0.584417  10 C  pz        
+    20      0.391801   3 H  s                14      0.378728   2 C  pz        
+    30      0.310329   6 C  s                44     -0.295184  10 C  pz        
+    45      0.259600  10 C  s                35     -0.244261   7 H  s         
+    39      0.222117   9 H  s                24     -0.165001   5 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.333980D-01
+ Vector   19  Occ=0.000000D+00  E= 1.333984D-01
               MO Center= -2.8D-02, -4.0D-02,  1.7D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.405760   1 C  s                37     -0.919745   8 H  s         
-    22     -0.883315   4 H  s                30      0.700822   6 C  s         
-    24     -0.683028   5 H  s                52     -0.667020  12 H  s         
-    45      0.573039  10 C  s                31      0.538569   6 C  px        
-    20     -0.493426   3 H  s                47      0.491781  10 C  py        
+     6      1.405824   1 C  s                37     -0.919809   8 H  s         
+    22     -0.883302   4 H  s                30      0.700819   6 C  s         
+    24     -0.683100   5 H  s                52     -0.666967  12 H  s         
+    45      0.572933  10 C  s                31      0.538604   6 C  px        
+    20     -0.493445   3 H  s                47      0.491728  10 C  py        
 
- Vector   20  Occ=0.000000D+00  E= 1.629266D-01
+ Vector   20  Occ=0.000000D+00  E= 1.629213D-01
               MO Center=  5.1D-01, -8.5D-01,  4.7D-01, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.201908   7 H  s                24      0.899125   5 H  s         
-    37     -0.814993   8 H  s                 8      0.707115   1 C  py        
-    33     -0.709111   6 C  pz               32      0.697498   6 C  py        
-    39     -0.358568   9 H  s                22     -0.355032   4 H  s         
-    52     -0.341178  12 H  s                31      0.267776   6 C  px        
+    35      1.201819   7 H  s                24      0.899376   5 H  s         
+    37     -0.814947   8 H  s                 8      0.707211   1 C  py        
+    33     -0.709113   6 C  pz               32      0.697494   6 C  py        
+    39     -0.358612   9 H  s                22     -0.355219   4 H  s         
+    52     -0.340943  12 H  s                31      0.267685   6 C  px        
 
- Vector   21  Occ=0.000000D+00  E= 1.716587D-01
+ Vector   21  Occ=0.000000D+00  E= 1.716591D-01
               MO Center= -7.5D-01,  3.1D-01,  2.3D-01, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.047071   4 H  s                50      0.905251  11 H  s         
-    24     -0.837917   5 H  s                 7      0.811833   1 C  px        
-    52     -0.760893  12 H  s                46      0.717374  10 C  px        
-     8     -0.493757   1 C  py               31      0.332343   6 C  px        
-    37     -0.284519   8 H  s                16      0.277818   2 C  px        
+    22      1.046997   4 H  s                50      0.905276  11 H  s         
+    24     -0.837761   5 H  s                 7      0.811929   1 C  px        
+    52     -0.760858  12 H  s                46      0.717334  10 C  px        
+     8     -0.493593   1 C  py               31      0.332362   6 C  px        
+    37     -0.284638   8 H  s                16      0.277935   2 C  px        
 
- Vector   22  Occ=0.000000D+00  E= 1.819593D-01
-              MO Center= -4.3D-02, -8.6D-01,  1.5D-01, r^2= 5.7D+00
+ Vector   22  Occ=0.000000D+00  E= 1.819548D-01
+              MO Center= -4.2D-02, -8.6D-01,  1.5D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.720885   1 C  s                30     -1.204769   6 C  s         
-    20     -1.037203   3 H  s                35      1.029488   7 H  s         
-    24     -0.724353   5 H  s                37      0.720767   8 H  s         
-    22     -0.535760   4 H  s                33     -0.507987   6 C  pz        
-    31     -0.340080   6 C  px               45     -0.316353  10 C  s         
+     6      1.720763   1 C  s                30     -1.204822   6 C  s         
+    20     -1.037180   3 H  s                35      1.029571   7 H  s         
+    24     -0.724204   5 H  s                37      0.720855   8 H  s         
+    22     -0.535808   4 H  s                33     -0.508065   6 C  pz        
+    31     -0.340149   6 C  px               45     -0.316186  10 C  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.040202D-01
-              MO Center=  4.1D-01,  5.4D-01, -6.8D-02, r^2= 5.9D+00
+ Vector   23  Occ=0.000000D+00  E= 2.040238D-01
+              MO Center=  4.1D-01,  5.3D-01, -6.8D-02, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -1.485073  10 C  s                30      1.379692   6 C  s         
-    52      0.986719  12 H  s                50      0.945321  11 H  s         
-    37     -0.829094   8 H  s                20     -0.767929   3 H  s         
-    15     -0.656005   2 C  s                35     -0.597776   7 H  s         
-     6      0.552596   1 C  s                 9     -0.523871   1 C  pz        
+    45     -1.484141  10 C  s                30      1.379618   6 C  s         
+    52      0.986265  12 H  s                50      0.944820  11 H  s         
+    37     -0.828907   8 H  s                20     -0.769057   3 H  s         
+    15     -0.656588   2 C  s                35     -0.597758   7 H  s         
+     6      0.552563   1 C  s                 9     -0.524837   1 C  pz        
 
- Vector   24  Occ=0.000000D+00  E= 2.104407D-01
-              MO Center= -9.7D-01, -2.6D-01, -1.2D-01, r^2= 4.9D+00
+ Vector   24  Occ=0.000000D+00  E= 2.104426D-01
+              MO Center= -9.7D-01, -2.5D-01, -1.2D-01, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.286755   3 H  s                45     -1.203030  10 C  s         
-     9      1.162018   1 C  pz               24     -0.841437   5 H  s         
-    22     -0.807520   4 H  s                52      0.662300  12 H  s         
-    50      0.615807  11 H  s                15      0.471265   2 C  s         
-    18     -0.399518   2 C  pz                5      0.305669   1 C  pz        
+    20      1.286117   3 H  s                45     -1.204316  10 C  s         
+     9      1.161578   1 C  pz               24     -0.841283   5 H  s         
+    22     -0.807401   4 H  s                52      0.663238  12 H  s         
+    50      0.616533  11 H  s                15      0.470675   2 C  s         
+    18     -0.399396   2 C  pz                5      0.305559   1 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.446249D-01
+ Vector   25  Occ=0.000000D+00  E= 2.446252D-01
               MO Center= -3.6D-02,  3.1D-01,  2.1D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.994491  11 H  s                22     -0.936317   4 H  s         
-    37      0.892492   8 H  s                 8      0.870373   1 C  py        
-    35     -0.809318   7 H  s                52     -0.797629  12 H  s         
-    32     -0.771872   6 C  py               46      0.743804  10 C  px        
-    24      0.704097   5 H  s                 6      0.584708   1 C  s         
+    50      0.994504  11 H  s                22     -0.936378   4 H  s         
+    37      0.892442   8 H  s                 8      0.870481   1 C  py        
+    35     -0.809236   7 H  s                52     -0.797571  12 H  s         
+    32     -0.771813   6 C  py               46      0.743739  10 C  px        
+    24      0.703934   5 H  s                 6      0.585070   1 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.619955D-01
+ Vector   26  Occ=0.000000D+00  E= 2.619925D-01
               MO Center= -3.5D-01, -2.5D-01,  1.5D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.909127   2 C  s                 6     -1.181155   1 C  s         
-     7     -1.127104   1 C  px               31      0.969344   6 C  px        
-    30     -0.899535   6 C  s                45     -0.785791  10 C  s         
-    50      0.667071  11 H  s                17     -0.652817   2 C  py        
-     8     -0.519185   1 C  py               46      0.460765  10 C  px        
+    15      2.908993   2 C  s                 6     -1.180972   1 C  s         
+     7     -1.127059   1 C  px               31      0.969351   6 C  px        
+    30     -0.899624   6 C  s                45     -0.785887  10 C  s         
+    50      0.667340  11 H  s                17     -0.652842   2 C  py        
+     8     -0.519045   1 C  py               46      0.460862  10 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.581019D-01
-              MO Center=  4.3D-01,  4.4D-02,  9.0D-03, r^2= 4.6D+00
+ Vector   27  Occ=0.000000D+00  E= 3.581001D-01
+              MO Center=  4.3D-01,  4.5D-02,  9.0D-03, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.547142   2 C  px               30     -1.718963   6 C  s         
-    46     -1.375527  10 C  px               15      1.278137   2 C  s         
-    31      1.231791   6 C  px               32     -1.204669   6 C  py        
-     6      1.059415   1 C  s                52      1.042222  12 H  s         
-    50     -0.979901  11 H  s                 7      0.893851   1 C  px        
+    16      2.547094   2 C  px               30     -1.718875   6 C  s         
+    46     -1.375649  10 C  px               15      1.277906   2 C  s         
+    31      1.231756   6 C  px               32     -1.204584   6 C  py        
+     6      1.059410   1 C  s                52      1.042354  12 H  s         
+    50     -0.980025  11 H  s                 7      0.893835   1 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 4.290325D-01
+ Vector   28  Occ=0.000000D+00  E= 4.290405D-01
               MO Center=  1.6D-01,  9.8D-01, -1.6D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.056002   2 C  py               45     -2.775475  10 C  s         
-    47      2.668061  10 C  py               15      1.956781   2 C  s         
-    31     -1.170496   6 C  px               37      0.762011   8 H  s         
-     7      0.742159   1 C  px               30      0.678208   6 C  s         
-    18     -0.603586   2 C  pz               22      0.554104   4 H  s         
+    17      3.056041   2 C  py               45     -2.775607  10 C  s         
+    47      2.668180  10 C  py               15      1.957058   2 C  s         
+    31     -1.170373   6 C  px               37      0.761964   8 H  s         
+     7      0.742188   1 C  px               30      0.678077   6 C  s         
+    18     -0.603525   2 C  pz               22      0.554103   4 H  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.456548D-01
+ Vector   29  Occ=0.000000D+00  E= 6.456533D-01
               MO Center= -1.4D-01, -5.9D-01,  1.0D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.601865   6 C  px                8      0.531010   1 C  py        
-    27     -0.498342   6 C  px                7     -0.458843   1 C  px        
-     3      0.408119   1 C  px               21     -0.383426   4 H  s         
-     4     -0.333521   1 C  py               43      0.321139  10 C  py        
-    23      0.298190   5 H  s                36     -0.292275   8 H  s         
+    31      0.601854   6 C  px                8      0.531031   1 C  py        
+    27     -0.498347   6 C  px                7     -0.458829   1 C  px        
+     3      0.408139   1 C  px               21     -0.383416   4 H  s         
+     4     -0.333519   1 C  py               43      0.321115  10 C  py        
+    23      0.298184   5 H  s                36     -0.292278   8 H  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.767639D-01
+              MO Center= -5.0D-01, -2.3D-01, -6.4D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.710982   1 C  px               32     -0.590356   6 C  py        
+    46     -0.555794  10 C  px                9     -0.504990   1 C  pz        
+     3     -0.502391   1 C  px                8      0.492760   1 C  py        
+    17      0.484348   2 C  py               28      0.400926   6 C  py        
+     4     -0.383348   1 C  py               42      0.350134  10 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.194990D-01
+              MO Center= -2.9D-01, -2.0D-01,  1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.747999   1 C  px               17      0.569257   2 C  py        
+     9      0.563629   1 C  pz               15     -0.495646   2 C  s         
+     8      0.453171   1 C  py                3     -0.428228   1 C  px        
+    31     -0.400749   6 C  px               44     -0.389403  10 C  pz        
+    14     -0.384858   2 C  pz               28     -0.375419   6 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.389777D-01
+              MO Center=  3.4D-01, -3.1D-01,  4.1D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.722850   6 C  px                9      0.664632   1 C  pz        
+    32     -0.503485   6 C  py               17     -0.490505   2 C  py        
+    28      0.473450   6 C  py               27     -0.425234   6 C  px        
+     5     -0.381092   1 C  pz               14     -0.366267   2 C  pz        
+    15      0.349571   2 C  s                43     -0.324295  10 C  py        
+
+ Vector   33  Occ=0.000000D+00  E= 7.802474D-01
+              MO Center=  6.1D-01, -1.3D-01, -4.4D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.034861   9 H  s                18      0.750994   2 C  pz        
+    38     -0.672065   9 H  s                17      0.663450   2 C  py        
+     8     -0.574461   1 C  py               46      0.512739  10 C  px        
+    14     -0.484569   2 C  pz               48     -0.469651  10 C  pz        
+     9     -0.443614   1 C  pz               33      0.406426   6 C  pz        
+
+ Vector   34  Occ=0.000000D+00  E= 7.944606D-01
+              MO Center=  3.4D-01,  4.4D-01,  1.1D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.889058   6 C  pz               48      0.848020  10 C  pz        
+    44     -0.738030  10 C  pz               29     -0.540143   6 C  pz        
+     9     -0.448150   1 C  pz               31      0.378776   6 C  px        
+    17     -0.362446   2 C  py               18     -0.356375   2 C  pz        
+    15      0.299833   2 C  s                19     -0.269750   3 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 7.999118D-01
+              MO Center=  5.0D-01, -8.0D-04,  1.7D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.261547   2 C  py               45     -0.838309  10 C  s         
+    33     -0.806199   6 C  pz                8     -0.576766   1 C  py        
+    29      0.572532   6 C  pz               44     -0.500028  10 C  pz        
+    31     -0.495132   6 C  px               43      0.424340  10 C  py        
+     7      0.384097   1 C  px                9     -0.370840   1 C  pz        
+
+ Vector   36  Occ=0.000000D+00  E= 8.572701D-01
+              MO Center= -7.2D-02,  1.7D-01,  1.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.293402   2 C  px               31      0.815656   6 C  px        
+    12     -0.663731   2 C  px                7      0.624332   1 C  px        
+    17     -0.525433   2 C  py               49      0.487867  11 H  s         
+    30     -0.447269   6 C  s                 8      0.440632   1 C  py        
+    47     -0.357301  10 C  py               18     -0.346201   2 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.692582D-01
+              MO Center=  6.7D-02,  7.7D-01, -3.0D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.800702   2 C  px               47      0.755467  10 C  py        
+    51     -0.599477  12 H  s                 7      0.534269   1 C  px        
+    13     -0.518881   2 C  py               43     -0.483472  10 C  py        
+     8      0.471253   1 C  py               17      0.427671   2 C  py        
+    49     -0.404677  11 H  s                12     -0.400029   2 C  px        
+
+ Vector   38  Occ=0.000000D+00  E= 9.078371D-01
+              MO Center= -1.8D-01, -4.4D-01, -2.4D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.162458   2 C  py                9      1.138137   1 C  pz        
+    18     -1.071375   2 C  pz               16     -0.849882   2 C  px        
+    45     -0.849879  10 C  s                 8     -0.826450   1 C  py        
+    33      0.767512   6 C  pz               30      0.711199   6 C  s         
+    24     -0.693447   5 H  s                35     -0.649507   7 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.736788D-01
+              MO Center=  5.9D-01, -1.1D-01, -1.6D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.016846   2 C  py               32     -0.937666   6 C  py        
+    37      0.902703   8 H  s                45     -0.843385  10 C  s         
+    16      0.783710   2 C  px               46     -0.763745  10 C  px        
+     6      0.758142   1 C  s                18     -0.644511   2 C  pz        
+    52      0.623345  12 H  s                39     -0.620039   9 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.956275D-01
+              MO Center= -3.4D-01, -4.8D-01, -2.7D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.388766   1 C  py               16      1.002099   2 C  px        
+    22     -0.914232   4 H  s                32     -0.878806   6 C  py        
+    30     -0.801301   6 C  s                20      0.757705   3 H  s         
+     4     -0.622827   1 C  py               37      0.611627   8 H  s         
+     7     -0.607377   1 C  px               35     -0.581593   7 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.029004D+00
+              MO Center=  2.1D-01, -4.5D-01,  2.0D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.998372   7 H  s                46      0.760732  10 C  px        
+    32      0.753193   6 C  py               16     -0.715293   2 C  px        
+    20      0.640374   3 H  s                34     -0.636111   7 H  s         
+    18     -0.632213   2 C  pz               17     -0.589064   2 C  py        
+     6     -0.561461   1 C  s                50      0.547843  11 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.062766D+00
+              MO Center= -5.4D-01, -2.1D-01,  8.7D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.288517  10 C  px               24      1.096680   5 H  s         
+    50      0.919496  11 H  s                52     -0.880356  12 H  s         
+    20     -0.774580   3 H  s                42     -0.617355  10 C  px        
+    35     -0.605437   7 H  s                 9     -0.592359   1 C  pz        
+    23     -0.587019   5 H  s                19      0.553995   3 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.081556D+00
+              MO Center= -1.4D-01,  3.2D-01, -1.9D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.091370  12 H  s                46      1.082133  10 C  px        
+    50      0.850408  11 H  s                20      0.826675   3 H  s         
+    42     -0.615647  10 C  px               37      0.574750   8 H  s         
+    19     -0.541781   3 H  s                51      0.504843  12 H  s         
+    23      0.493938   5 H  s                24     -0.472607   5 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.092454D+00
+              MO Center= -1.0D+00, -3.7D-01,  1.8D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      0.923076   4 H  s                46     -0.797456  10 C  px        
+    22     -0.783790   4 H  s                23     -0.565870   5 H  s         
+    32      0.539632   6 C  py               24      0.438144   5 H  s         
+    31      0.383315   6 C  px               16     -0.377582   2 C  px        
+    30      0.378169   6 C  s                 8     -0.368070   1 C  py        
+
+ Vector   45  Occ=0.000000D+00  E= 1.134890D+00
+              MO Center=  2.0D-01, -7.1D-01,  2.9D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.366317   6 C  px               17     -1.114041   2 C  py        
+    16      0.945987   2 C  px               37     -0.912871   8 H  s         
+    35     -0.811342   7 H  s                22      0.709854   4 H  s         
+    34      0.650172   7 H  s                 7      0.637260   1 C  px        
+    47     -0.587460  10 C  py               45      0.561633  10 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.140625D+00
+              MO Center=  8.0D-02,  4.2D-01,  9.2D-03, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.257414  10 C  py               50     -0.957385  11 H  s         
+    22      0.804773   4 H  s                17      0.724089   2 C  py        
+    52     -0.714299  12 H  s                32      0.710536   6 C  py        
+     7      0.651286   1 C  px               36     -0.636845   8 H  s         
+    43     -0.618525  10 C  py               37      0.567927   8 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.201891D+00
+              MO Center=  5.1D-01, -1.2D-01,  1.1D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.273691   2 C  py               45     -1.929632  10 C  s         
+    47      1.191589  10 C  py                6      0.949703   1 C  s         
+    15      0.912688   2 C  s                32     -0.879858   6 C  py        
+    30      0.837106   6 C  s                16      0.754627   2 C  px        
+    13     -0.732207   2 C  py               31     -0.653812   6 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.468263D+00
+              MO Center= -1.3D-01,  3.8D-01, -1.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.761845   2 C  px               30     -1.827969   6 C  s         
+    45     -1.763443  10 C  s                46     -1.673370  10 C  px        
+    41      0.831048  10 C  s                52      0.799418  12 H  s         
+    17      0.784375   2 C  py               11      0.715460   2 C  s         
+     2      0.643107   1 C  s                 7      0.634578   1 C  px        
+
+ Vector   49  Occ=0.000000D+00  E= 1.507003D+00
+              MO Center=  9.7D-03,  8.5D-01, -1.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.889475   2 C  px               45      2.422439  10 C  s         
+    46     -1.930946  10 C  px                6      1.663053   1 C  s         
+    30     -1.558319   6 C  s                17     -1.169396   2 C  py        
+    41     -1.153645  10 C  s                50     -1.011862  11 H  s         
+    31      0.562553   6 C  px               12     -0.540659   2 C  px        
+
+ Vector   50  Occ=0.000000D+00  E= 1.716783D+00
+              MO Center=  8.5D-01, -3.2D-01,  1.6D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.732386   6 C  s                15     -2.048084   2 C  s         
+    26     -1.715649   6 C  s                 6      1.576352   1 C  s         
+    45     -0.973784  10 C  s                17      0.928492   2 C  py        
+    32      0.765902   6 C  py               37     -0.677834   8 H  s         
+     2     -0.607757   1 C  s                41      0.583443  10 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.846737D+00
+              MO Center= -1.3D-01,  1.5D-01, -2.3D-02, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45     -3.459909  10 C  s                15      3.413108   2 C  s         
+     6      2.834112   1 C  s                30     -2.189527   6 C  s         
+    16      2.069017   2 C  px               17      1.346599   2 C  py        
+    11     -1.207379   2 C  s                 2     -1.176060   1 C  s         
+    47      1.158681  10 C  py               41      1.037722  10 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.061868D+00
+              MO Center= -4.3D-01, -3.9D-01, -5.3D-02, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.163711   1 C  s                15     -3.774421   2 C  s         
+    45      1.590280  10 C  s                 2     -1.486292   1 C  s         
+    11      1.377167   2 C  s                16      1.289895   2 C  px        
+    30     -0.885855   6 C  s                 7      0.789659   1 C  px        
+    26      0.700352   6 C  s                47     -0.648316  10 C  py        
 
 
  center of mass
  --------------
- x =   0.05486792 y =  -0.04707351 z =   0.02949264
+ x =   0.05486564 y =  -0.04707401 z =   0.02947636
 
  moments of inertia (a.u.)
  ------------------
-         189.892774337198         -11.204645412906           5.818314990256
-         -11.204645412906         214.208248530060          25.921026793633
-           5.818314990256          25.921026793633         368.239030760364
+         189.892836329314         -11.204877448150           5.818729534508
+         -11.204877448150         214.206585748859          25.919508259262
+           5.818729534508          25.919508259262         368.238629925893
 
      Multipole analysis of the density
      ---------------------------------
@@ -29358,19 +46089,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.052708     -0.702989     -0.702989      1.353270
-     1   0 1 0     -0.300819      1.023867      1.023867     -2.348553
-     1   0 0 1      0.082735     -0.326264     -0.326264      0.735263
+     1   1 0 0     -0.052762     -0.702987     -0.702987      1.353212
+     1   0 1 0     -0.300577      1.023994      1.023994     -2.348566
+     1   0 0 1      0.082781     -0.326033     -0.326033      0.734848
 
-     2   2 0 0    -19.032170    -73.434427    -73.434427    127.836683
-     2   1 1 0      0.483419     -3.854204     -3.854204      8.191827
-     2   1 0 1      0.270814      2.111110      2.111110     -3.951406
-     2   0 2 0    -20.564639    -65.335760    -65.335760    110.106881
-     2   0 1 1     -0.489534      7.695465      7.695465    -15.880463
-     2   0 0 2    -20.556619    -18.329831    -18.329831     16.103043
+     2   2 0 0    -19.032111    -73.434045    -73.434045    127.835979
+     2   1 1 0      0.483470     -3.854280     -3.854280      8.192030
+     2   1 0 1      0.270978      2.111248      2.111248     -3.951518
+     2   0 2 0    -20.564204    -65.335587    -65.335587    110.106970
+     2   0 1 1     -0.489794      7.694984      7.694984    -15.879763
+     2   0 0 2    -20.556588    -18.329669    -18.329669     16.102750
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -29391,28 +46183,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.379004  -1.340804   0.276710    0.000217  -0.003975  -0.006152
-   2 C       0.085843   0.096243   0.105789    0.032030  -0.044328  -0.027251
-   3 H      -2.819587  -2.273827  -1.500015   -0.000281   0.003432   0.006460
-   4 H      -3.912926  -0.061446   0.712422    0.006462  -0.005096  -0.001221
-   5 H      -2.311316  -2.792240   1.726429   -0.001186   0.004418  -0.005520
-   6 C       2.376622  -1.367930   0.185429   -0.006582   0.003686   0.063043
-   7 H       2.463558  -2.817652   1.677130    0.004362   0.013020   0.024995
-   8 H       4.120682  -0.273742   0.150150    0.002610  -0.002589  -0.000503
-   9 H       1.422858  -1.102709  -2.333293   -0.053243   0.055640  -0.045184
-  10 C       0.204154   2.566777  -0.414659    0.002773  -0.013799  -0.021716
-  11 H      -1.370320   3.773000  -0.053282    0.013655  -0.007604   0.012651
-  12 H       2.034639   3.474342  -0.563890   -0.000815  -0.002807   0.000397
+   1 C      -2.379003  -1.340806   0.276692    0.000216  -0.003977  -0.006156
+   2 C       0.085829   0.096257   0.105736    0.032023  -0.044314  -0.027260
+   3 H      -2.819587  -2.273837  -1.500018   -0.000279   0.003435   0.006464
+   4 H      -3.912913  -0.061448   0.712419    0.006462  -0.005095  -0.001220
+   5 H      -2.311303  -2.792237   1.726437   -0.001188   0.004416  -0.005517
+   6 C       2.376609  -1.367950   0.185389   -0.006587   0.003685   0.063024
+   7 H       2.463555  -2.817621   1.677184    0.004364   0.013016   0.025001
+   8 H       4.120676  -0.273740   0.150146    0.002614  -0.002587  -0.000501
+   9 H       1.422842  -1.102691  -2.333264   -0.053239   0.055641  -0.045174
+  10 C       0.204166   2.566783  -0.414631    0.002776  -0.013805  -0.021711
+  11 H      -1.370306   3.772977  -0.053288    0.013657  -0.007607   0.012653
+  12 H       2.034636   3.474325  -0.563884   -0.000819  -0.002808   0.000396
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     4
- neb: final energy  -156.25682370200218     
+ neb: final energy  -156.25682360538175     
  neb: running bead                     5
 
                                  NWChem DFT Module
@@ -29422,6 +46214,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -29438,9 +46240,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -29469,7 +46271,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -29481,316 +46283,573 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    192.5
-   Time prior to 1st pass:    192.5
+   Time after variat. SCF:     34.3
+   Time prior to 1st pass:     34.3
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215829
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.960D+05 #integrals = 8.889D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1151002
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.1940596512 -2.77D+02  4.44D-04  3.62D-04   193.1
- d= 0,ls=0.0,diis     2   -156.1941233219 -6.37D-05  1.57D-04  1.63D-05   193.4
- d= 0,ls=0.0,diis     3   -156.1941223193  1.00D-06  1.21D-04  2.79D-05   193.7
- d= 0,ls=0.0,diis     4   -156.1941250305 -2.71D-06  6.46D-05  7.22D-06   194.0
- d= 0,ls=0.0,diis     5   -156.1941262631 -1.23D-06  1.04D-05  3.84D-07   194.3
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.1941263088 -4.57D-08  5.33D-06  5.69D-08   194.6
- d= 0,ls=0.0,diis     7   -156.1941263172 -8.47D-09  7.02D-06  1.28D-08   194.9
+ d= 0,ls=0.0,diis     1   -156.1940615827 -2.77D+02  4.39D-04  3.64D-04    34.4
+ d= 0,ls=0.0,diis     2   -156.1941247875 -6.32D-05  1.96D-04  2.00D-05    34.4
+ d= 0,ls=0.0,diis     3   -156.1941201953  4.59D-06  1.66D-04  5.51D-05    34.4
+ d= 0,ls=0.0,diis     4   -156.1941269484 -6.75D-06  6.66D-05  7.96D-06    34.5
+ d= 0,ls=0.0,diis     5   -156.1941283248 -1.38D-06  1.10D-05  2.77D-07    34.5
+ d= 0,ls=0.0,diis     6   -156.1941283561 -3.14D-08  5.36D-06  6.01D-08    34.6
 
 
-         Total DFT energy =     -156.194126317242
-      One electron energy =     -447.857978774878
-           Coulomb energy =      195.151899806737
-    Exchange-Corr. energy =      -24.549601814271
- Nuclear repulsion energy =      121.061554465170
+         Total DFT energy =     -156.194128356143
+      One electron energy =     -447.858274138824
+           Coulomb energy =      195.151966482393
+    Exchange-Corr. energy =      -24.549592015234
+ Nuclear repulsion energy =      121.061771315522
 
- Numeric. integr. density =       31.999991042259
+ Numeric. integr. density =       31.999991032040
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.007739D+01
+ Vector    1  Occ=2.000000D+00  E=-1.015993D+01
+              MO Center=  7.4D-02,  3.5D-03,  3.5D-02, r^2= 2.9D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.986561   2 C  s                11      0.114777   2 C  s         
+    15     -0.109284   2 C  s                45      0.031420  10 C  s         
+    30      0.026771   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.012136D+01
+              MO Center= -1.2D+00, -7.3D-01,  1.5D-01, r^2= 5.8D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.984040   1 C  s                 2      0.112605   1 C  s         
+     6     -0.095906   1 C  s                25     -0.066959   6 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011823D+01
+              MO Center=  1.3D+00, -7.3D-01,  2.1D-01, r^2= 5.8D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.983442   6 C  s                26      0.107698   6 C  s         
+    30     -0.078675   6 C  s                 1      0.066480   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.007737D+01
               MO Center=  1.2D-01,  1.3D+00, -3.0D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985576  10 C  s         
+    40      0.985576  10 C  s                41      0.107455  10 C  s         
+    45     -0.081564  10 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.382474D-01
+ Vector    5  Occ=2.000000D+00  E=-8.382507D-01
               MO Center=  1.4D-01, -8.2D-02, -4.0D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.450398   2 C  s                 6      0.195268   1 C  s         
-    10     -0.176353   2 C  s                30      0.172500   6 C  s         
-    11      0.168873   2 C  s         
+    15      0.450385   2 C  s                 6      0.195257   1 C  s         
+    10     -0.176350   2 C  s                30      0.172543   6 C  s         
+    11      0.168869   2 C  s                45      0.130329  10 C  s         
+    26      0.104769   6 C  s                25     -0.100408   6 C  s         
+    41      0.094560  10 C  s                 2      0.091140   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.043553D-01
+ Vector    6  Occ=2.000000D+00  E=-7.043582D-01
               MO Center= -6.9D-01, -5.3D-01,  1.0D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.559439   1 C  s                30     -0.223826   6 C  s         
-     1     -0.185015   1 C  s                 2      0.175866   1 C  s         
-    12     -0.159042   2 C  px        
+     6      0.559433   1 C  s                30     -0.223904   6 C  s         
+     1     -0.185015   1 C  s                 2      0.175867   1 C  s         
+    12     -0.159050   2 C  px               45     -0.120567  10 C  s         
+    19      0.110217   3 H  s                21      0.110164   4 H  s         
+    23      0.107840   5 H  s                25      0.085790   6 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.637289D-01
+ Vector    7  Occ=2.000000D+00  E=-6.637352D-01
               MO Center=  4.7D-01,  3.1D-01,  3.9D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.397631  10 C  s                30      0.391183   6 C  s         
-    13     -0.205418   2 C  py               41     -0.161535  10 C  s         
-    40      0.158301  10 C  s         
+    45     -0.397632  10 C  s                30      0.391173   6 C  s         
+    13     -0.205420   2 C  py               41     -0.161545  10 C  s         
+    40      0.158311  10 C  s                26      0.140294   6 C  s         
+    25     -0.139315   6 C  s                49     -0.102390  11 H  s         
+    34      0.100645   7 H  s                12      0.085262   2 C  px        
 
- Vector    8  Occ=2.000000D+00  E=-5.310816D-01
+ Vector    8  Occ=2.000000D+00  E=-5.310912D-01
               MO Center=  4.3D-01,  2.3D-02,  8.5D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.478406   2 C  s                30     -0.313609   6 C  s         
-    45     -0.295219  10 C  s                 6     -0.170209   1 C  s         
-    27     -0.161605   6 C  px        
+    15      0.478383   2 C  s                30     -0.313599   6 C  s         
+    45     -0.295217  10 C  s                 6     -0.170204   1 C  s         
+    27     -0.161642   6 C  px               43     -0.139647  10 C  py        
+     3      0.134001   1 C  px               36     -0.120301   8 H  s         
+    34     -0.118342   7 H  s                10     -0.106521   2 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.753264D-01
-              MO Center= -2.2D-02, -2.8D-01, -9.7D-03, r^2= 3.0D+00
+ Vector    9  Occ=2.000000D+00  E=-4.753312D-01
+              MO Center= -2.2D-02, -2.8D-01, -9.6D-03, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.175110   2 C  px                3      0.161895   1 C  px        
-    16     -0.161486   2 C  px        
+    12     -0.175104   2 C  px                3      0.161908   1 C  px        
+    16     -0.161477   2 C  px               42     -0.149785  10 C  px        
+    28     -0.141490   6 C  py               29      0.141523   6 C  pz        
+     6     -0.138501   1 C  s                14      0.137032   2 C  pz        
+    19     -0.132384   3 H  s                 4      0.129674   1 C  py        
 
- Vector   10  Occ=2.000000D+00  E=-4.494269D-01
+ Vector   10  Occ=2.000000D+00  E=-4.494299D-01
               MO Center= -3.7D-03,  7.0D-02,  8.8D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.206926   1 C  py               27      0.199738   6 C  px        
-    45     -0.190889  10 C  s                13      0.189525   2 C  py        
-    43     -0.190107  10 C  py               17      0.154863   2 C  py        
+     4      0.206937   1 C  py               27      0.199749   6 C  px        
+    45     -0.190909  10 C  s                13      0.189500   2 C  py        
+    43     -0.190106  10 C  py               17      0.154841   2 C  py        
+     8      0.147018   1 C  py               51     -0.132122  12 H  s         
+    36      0.129672   8 H  s                21      0.127750   4 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.336646D-01
+ Vector   11  Occ=2.000000D+00  E=-4.336667D-01
               MO Center= -6.0D-01, -4.1D-01,  4.2D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.290040   1 C  pz                9      0.222639   1 C  pz        
-    19     -0.159482   3 H  s         
+     5      0.290045   1 C  pz                9      0.222638   1 C  pz        
+    19     -0.159493   3 H  s                20     -0.143417   3 H  s         
+    28      0.141300   6 C  py               23      0.130393   5 H  s         
+    14      0.126816   2 C  pz               12      0.120787   2 C  px        
+    24      0.103993   5 H  s                18      0.102683   2 C  pz        
 
- Vector   12  Occ=2.000000D+00  E=-3.787310D-01
+ Vector   12  Occ=2.000000D+00  E=-3.787331D-01
               MO Center= -6.2D-01, -1.4D-01,  1.3D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.249133   1 C  py               13     -0.231002   2 C  py        
-    43      0.227963  10 C  py                8      0.203060   1 C  py        
-    21      0.195667   4 H  s                22      0.191116   4 H  s         
-    17     -0.159779   2 C  py        
+     4      0.249118   1 C  py               13     -0.230998   2 C  py        
+    43      0.227978  10 C  py                8      0.203046   1 C  py        
+    21      0.195663   4 H  s                22      0.191112   4 H  s         
+    17     -0.159780   2 C  py               27     -0.146845   6 C  px        
+    24     -0.132483   5 H  s                23     -0.131803   5 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.710704D-01
+ Vector   13  Occ=2.000000D+00  E=-3.710804D-01
               MO Center=  4.7D-01, -5.7D-02,  1.2D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.200242  10 C  px               36     -0.169736   8 H  s         
-    28     -0.163880   6 C  py               34      0.158815   7 H  s         
-    27     -0.156106   6 C  px               29      0.156622   6 C  pz        
-    37     -0.156550   8 H  s         
+    42      0.200203  10 C  px               36     -0.169758   8 H  s         
+    28     -0.163891   6 C  py               34      0.158818   7 H  s         
+    27     -0.156140   6 C  px               29      0.156597   6 C  pz        
+    37     -0.156572   8 H  s                49     -0.147234  11 H  s         
+     3     -0.143658   1 C  px               35      0.143600   7 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.516139D-01
-              MO Center=  1.4D-01,  5.9D-02, -3.3D-02, r^2= 3.4D+00
+ Vector   14  Occ=2.000000D+00  E=-3.516177D-01
+              MO Center=  1.4D-01,  5.8D-02, -3.3D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.192986  10 C  px                3      0.186338   1 C  px        
-    52      0.168496  12 H  s                39     -0.167039   9 H  s         
-    46      0.156231  10 C  px               51      0.150880  12 H  s         
+    42      0.192844  10 C  px                3      0.186163   1 C  px        
+    52      0.168361  12 H  s                39     -0.167292   9 H  s         
+    46      0.156107  10 C  px               51      0.150757  12 H  s         
+     7      0.146475   1 C  px               14      0.146649   2 C  pz        
+    12     -0.141024   2 C  px               28      0.137433   6 C  py        
 
  Vector   15  Occ=2.000000D+00  E=-3.487415D-01
-              MO Center=  6.8D-02,  3.5D-02, -1.7D-01, r^2= 3.1D+00
+              MO Center=  6.8D-02,  3.6D-02, -1.7D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.199900   2 C  px               39     -0.193374   9 H  s         
-    28      0.177650   6 C  py               14      0.164409   2 C  pz        
-     5     -0.157103   1 C  pz               20      0.155788   3 H  s         
-    42     -0.154713  10 C  px        
+    12      0.200064   2 C  px               39     -0.193160   9 H  s         
+    28      0.177475   6 C  py               14      0.164223   2 C  pz        
+     5     -0.156952   1 C  pz               20      0.155771   3 H  s         
+    42     -0.154963  10 C  px               19      0.149086   3 H  s         
+    18      0.145993   2 C  pz               44      0.140077  10 C  pz        
 
- Vector   16  Occ=2.000000D+00  E=-1.585175D-01
+ Vector   16  Occ=2.000000D+00  E=-1.585235D-01
               MO Center=  5.9D-01,  3.4D-01, -2.2D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.452937  10 C  pz               33     -0.371216   6 C  pz        
-    44      0.345956  10 C  pz               29     -0.246382   6 C  pz        
-    32     -0.213258   6 C  py               28     -0.188605   6 C  py        
-    39      0.174822   9 H  s                18      0.156103   2 C  pz        
+    48      0.452899  10 C  pz               33     -0.371251   6 C  pz        
+    44      0.345935  10 C  pz               29     -0.246416   6 C  pz        
+    32     -0.213288   6 C  py               28     -0.188627   6 C  py        
+    39      0.174742   9 H  s                18      0.156142   2 C  pz        
+    30      0.118619   6 C  s                14      0.096710   2 C  pz        
 
- Vector   17  Occ=0.000000D+00  E=-4.394987D-02
+ Vector   17  Occ=0.000000D+00  E=-4.395014D-02
               MO Center=  7.4D-01, -3.7D-01, -7.4D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.894620   9 H  s                33      0.396115   6 C  pz        
-    30     -0.390549   6 C  s                38      0.268398   9 H  s         
-    29      0.266417   6 C  pz               45     -0.203996  10 C  s         
-    32      0.195283   6 C  py               48      0.183414  10 C  pz        
-    18      0.158474   2 C  pz               20      0.153591   3 H  s         
+    39      0.894573   9 H  s                33      0.396083   6 C  pz        
+    30     -0.390619   6 C  s                38      0.268397   9 H  s         
+    29      0.266410   6 C  pz               45     -0.204044  10 C  s         
+    32      0.195297   6 C  py               48      0.183574  10 C  pz        
+    18      0.158345   2 C  pz               20      0.153537   3 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 3.111424D-02
+ Vector   18  Occ=0.000000D+00  E= 3.112404D-02
               MO Center=  9.2D-02,  1.7D-01, -2.9D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.753736   2 C  pz               48     -0.474158  10 C  pz        
-    39      0.464232   9 H  s                20      0.432523   3 H  s         
-    14      0.393815   2 C  pz               15     -0.301557   2 C  s         
-    30      0.271858   6 C  s                45      0.266782  10 C  s         
-    44     -0.236375  10 C  pz               33     -0.195114   6 C  pz        
+    18      0.753785   2 C  pz               48     -0.474159  10 C  pz        
+    39      0.464495   9 H  s                20      0.432576   3 H  s         
+    14      0.393820   2 C  pz               15     -0.301664   2 C  s         
+    30      0.271805   6 C  s                45      0.266698  10 C  s         
+    44     -0.236361  10 C  pz               33     -0.194976   6 C  pz        
 
- Vector   19  Occ=0.000000D+00  E= 1.320001D-01
+ Vector   19  Occ=0.000000D+00  E= 1.319969D-01
               MO Center= -3.0D-01, -2.9D-01,  2.8D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.531408   1 C  s                24     -0.881324   5 H  s         
-    22     -0.862527   4 H  s                37     -0.740133   8 H  s         
-    30      0.672482   6 C  s                52     -0.623547  12 H  s         
-    20     -0.552118   3 H  s                45      0.541218  10 C  s         
-    31      0.479952   6 C  px               35     -0.474421   7 H  s         
+     6      1.531252   1 C  s                24     -0.881349   5 H  s         
+    22     -0.862390   4 H  s                37     -0.740300   8 H  s         
+    30      0.672690   6 C  s                52     -0.623477  12 H  s         
+    20     -0.552018   3 H  s                45      0.541106  10 C  s         
+    31      0.480033   6 C  px               35     -0.474588   7 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.644546D-01
-              MO Center= -9.8D-02, -8.1D-01,  5.4D-01, r^2= 4.9D+00
+ Vector   20  Occ=0.000000D+00  E= 1.644438D-01
+              MO Center= -9.6D-02, -8.1D-01,  5.4D-01, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.049476   5 H  s                35      0.978666   7 H  s         
-     8      0.927544   1 C  py               22     -0.840268   4 H  s         
-    37     -0.766090   8 H  s                32      0.650525   6 C  py        
-    33     -0.487649   6 C  pz                4      0.251392   1 C  py        
-     9     -0.252353   1 C  pz               15     -0.249527   2 C  s         
+    24      1.048911   5 H  s                35      0.979118   7 H  s         
+     8      0.927233   1 C  py               22     -0.839698   4 H  s         
+    37     -0.766459   8 H  s                32      0.650711   6 C  py        
+    33     -0.487862   6 C  pz                4      0.251315   1 C  py        
+     9     -0.252262   1 C  pz               15     -0.249715   2 C  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.700253D-01
+ Vector   21  Occ=0.000000D+00  E= 1.700258D-01
               MO Center= -3.3D-01,  3.6D-01,  1.5D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.891196   4 H  s                50      0.887967  11 H  s         
-     7      0.875165   1 C  px               52     -0.823882  12 H  s         
-    46      0.725813  10 C  px               24     -0.571322   5 H  s         
-    37     -0.520739   8 H  s                35      0.437368   7 H  s         
-    15     -0.382199   2 C  s                31      0.378790   6 C  px        
+    22      0.891810   4 H  s                50      0.887952  11 H  s         
+     7      0.875244   1 C  px               52     -0.823545  12 H  s         
+    46      0.725638  10 C  px               24     -0.572062   5 H  s         
+    37     -0.520257   8 H  s                35      0.436930   7 H  s         
+    15     -0.382026   2 C  s                31      0.378659   6 C  px        
 
- Vector   22  Occ=0.000000D+00  E= 1.828325D-01
-              MO Center= -1.7D-01, -6.7D-01, -3.7D-02, r^2= 5.9D+00
+ Vector   22  Occ=0.000000D+00  E= 1.828261D-01
+              MO Center= -1.7D-01, -6.7D-01, -3.6D-02, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.793927   1 C  s                20     -1.166273   3 H  s         
-    30     -1.054081   6 C  s                35      0.881728   7 H  s         
-    37      0.678158   8 H  s                24     -0.579201   5 H  s         
-    15     -0.538607   2 C  s                45     -0.529458  10 C  s         
-    50      0.456949  11 H  s                22     -0.454108   4 H  s         
+     6      1.793966   1 C  s                20     -1.165908   3 H  s         
+    30     -1.054728   6 C  s                35      0.881951   7 H  s         
+    37      0.678612   8 H  s                24     -0.579631   5 H  s         
+    15     -0.538189   2 C  s                45     -0.528943  10 C  s         
+    22     -0.454349   4 H  s                50      0.456431  11 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.051373D-01
-              MO Center= -2.8D-01, -7.5D-01,  1.2D-02, r^2= 5.5D+00
+ Vector   23  Occ=0.000000D+00  E= 2.051329D-01
+              MO Center= -2.8D-01, -7.4D-01,  1.2D-02, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.428804   6 C  s                20     -1.228781   3 H  s         
-     9     -1.060386   1 C  pz               15     -0.795118   2 C  s         
-    37     -0.748317   8 H  s                35     -0.739490   7 H  s         
-    24      0.705800   5 H  s                22      0.643077   4 H  s         
-    45     -0.382727  10 C  s                50      0.343342  11 H  s         
+    30      1.428835   6 C  s                20     -1.228849   3 H  s         
+     9     -1.060155   1 C  pz               15     -0.795535   2 C  s         
+    37     -0.748242   8 H  s                35     -0.739350   7 H  s         
+    24      0.705285   5 H  s                22      0.642480   4 H  s         
+    45     -0.384210  10 C  s                50      0.344325  11 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.111396D-01
-              MO Center= -2.0D-02,  8.8D-01, -3.0D-02, r^2= 5.6D+00
+ Vector   24  Occ=0.000000D+00  E= 2.111449D-01
+              MO Center= -2.2D-02,  8.8D-01, -3.1D-02, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.855680  10 C  s                52     -1.091027  12 H  s         
-    50     -1.071848  11 H  s                30     -0.837464   6 C  s         
-    20     -0.657137   3 H  s                 9     -0.642938   1 C  pz        
-    22      0.588569   4 H  s                37      0.515436   8 H  s         
-    24      0.477229   5 H  s                35      0.433316   7 H  s         
+    45      1.855562  10 C  s                52     -1.091016  12 H  s         
+    50     -1.071669  11 H  s                30     -0.836300   6 C  s         
+    20     -0.657839   3 H  s                 9     -0.643561   1 C  pz        
+    22      0.589040   4 H  s                37      0.514740   8 H  s         
+    24      0.477684   5 H  s                35      0.432618   7 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.508757D-01
+ Vector   25  Occ=0.000000D+00  E= 2.508693D-01
               MO Center=  3.2D-01,  2.2D-02,  2.7D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.096092   2 C  s                35      1.029195   7 H  s         
-    37     -1.005898   8 H  s                 8     -0.872290   1 C  py        
-    52      0.817816  12 H  s                22      0.760332   4 H  s         
-    32      0.755772   6 C  py               50     -0.741983  11 H  s         
-     6     -0.644021   1 C  s                46     -0.641048  10 C  px        
+    15      1.096765   2 C  s                35      1.028939   7 H  s         
+    37     -1.005793   8 H  s                 8     -0.872438   1 C  py        
+    52      0.817872  12 H  s                22      0.760330   4 H  s         
+    32      0.755569   6 C  py               50     -0.741773  11 H  s         
+     6     -0.644448   1 C  s                46     -0.640938  10 C  px        
 
- Vector   26  Occ=0.000000D+00  E= 2.574190D-01
+ Vector   26  Occ=0.000000D+00  E= 2.574208D-01
               MO Center= -3.9D-01,  9.2D-02,  1.5D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.635329   2 C  s                 7     -1.093734   1 C  px        
-     6     -1.054610   1 C  s                50      1.007845  11 H  s         
-    30     -0.845227   6 C  s                45     -0.783463  10 C  s         
-    46      0.780992  10 C  px               31      0.727169   6 C  px        
-    52     -0.489287  12 H  s                17     -0.469852   2 C  py        
+    15      2.635075   2 C  s                 7     -1.093623   1 C  px        
+     6     -1.054293   1 C  s                50      1.008142  11 H  s         
+    30     -0.845322   6 C  s                45     -0.783507  10 C  s         
+    46      0.781094  10 C  px               31      0.727161   6 C  px        
+    52     -0.489360  12 H  s                17     -0.469868   2 C  py        
 
- Vector   27  Occ=0.000000D+00  E= 3.659579D-01
+ Vector   27  Occ=0.000000D+00  E= 3.659558D-01
               MO Center=  5.2D-01,  2.2D-02,  5.3D-02, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.498178   2 C  px               15      1.844627   2 C  s         
-    30     -1.696618   6 C  s                32     -1.370665   6 C  py        
-    46     -1.190590  10 C  px               31      1.109482   6 C  px        
-    45     -1.053405  10 C  s                47      0.972095  10 C  py        
-     6      0.963640   1 C  s                 7      0.914905   1 C  px        
+    16      2.498296   2 C  px               15      1.844284   2 C  s         
+    30     -1.696665   6 C  s                32     -1.370588   6 C  py        
+    46     -1.190786  10 C  px               31      1.109614   6 C  px        
+    45     -1.053067  10 C  s                47      0.971786  10 C  py        
+     6      0.963672   1 C  s                 7      0.914889   1 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 4.200989D-01
+ Vector   28  Occ=0.000000D+00  E= 4.201065D-01
               MO Center=  2.9D-01,  6.8D-01, -1.3D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.856548   2 C  py               45     -2.302898  10 C  s         
-    47      2.305645  10 C  py               31     -1.517596   6 C  px        
-    15      1.136296   2 C  s                30      1.079968   6 C  s         
-    37      0.828289   8 H  s                16     -0.745406   2 C  px        
-    18     -0.735397   2 C  pz               52     -0.662988  12 H  s         
+    17      2.856678   2 C  py               45     -2.303145  10 C  s         
+    47      2.305902  10 C  py               31     -1.517341   6 C  px        
+    15      1.136831   2 C  s                30      1.079686   6 C  s         
+    37      0.828239   8 H  s                16     -0.745038   2 C  px        
+    18     -0.735362   2 C  pz               52     -0.662924  12 H  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.467060D-01
+ Vector   29  Occ=0.000000D+00  E= 6.467002D-01
               MO Center= -2.6D-01, -4.7D-01,  1.1D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.562299   1 C  py               31      0.506860   6 C  px        
-    27     -0.467833   6 C  px                7     -0.450720   1 C  px        
-    21     -0.390946   4 H  s                 4     -0.378287   1 C  py        
-     3      0.355859   1 C  px               43      0.348776  10 C  py        
-    23      0.340544   5 H  s                47     -0.285846  10 C  py        
+     8      0.562228   1 C  py               31      0.506972   6 C  px        
+    27     -0.467892   6 C  px                7     -0.450790   1 C  px        
+    21     -0.390938   4 H  s                 4     -0.378241   1 C  py        
+     3      0.355928   1 C  px               43      0.348731  10 C  py        
+    23      0.340513   5 H  s                47     -0.285809  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.714558D-01
+              MO Center= -4.4D-01, -2.9D-01, -7.6D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.722268   1 C  px               32     -0.631491   6 C  py        
+     9     -0.603277   1 C  pz               46     -0.580091  10 C  px        
+     3     -0.519411   1 C  px                8      0.399022   1 C  py        
+    28      0.398157   6 C  py               39      0.386990   9 H  s         
+    42      0.362126  10 C  px               16      0.355681   2 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.106528D-01
+              MO Center= -5.4D-01, -3.6D-01,  2.1D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.776957   1 C  px                9      0.619168   1 C  pz        
+     8      0.604874   1 C  py               15     -0.565791   2 C  s         
+     3     -0.473397   1 C  px               19      0.391682   3 H  s         
+     4     -0.376011   1 C  py               14     -0.352215   2 C  pz        
+    31     -0.350317   6 C  px               17      0.346099   2 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.425188D-01
+              MO Center=  4.1D-01, -2.3D-01, -6.4D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.877633   9 H  s                31      0.723411   6 C  px        
+    18      0.577528   2 C  pz               14     -0.530539   2 C  pz        
+     9      0.438822   1 C  pz               27     -0.426264   6 C  px        
+    47      0.412837  10 C  py               15      0.410334   2 C  s         
+    38     -0.387933   9 H  s                43     -0.362557  10 C  py        
+
+ Vector   33  Occ=0.000000D+00  E= 7.713727D-01
+              MO Center=  6.1D-01, -3.1D-01, -1.8D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.733482   1 C  pz               39     -0.719694   9 H  s         
+    33     -0.677913   6 C  pz               29      0.612261   6 C  pz        
+    38      0.446677   9 H  s                28      0.417461   6 C  py        
+    32     -0.412354   6 C  py               18     -0.379322   2 C  pz        
+    51      0.321966  12 H  s                19      0.310270   3 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 7.934926D-01
+              MO Center=  3.4D-01,  3.2D-01, -1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.733680   2 C  py               44     -0.712124  10 C  pz        
+     9     -0.551347   1 C  pz               48      0.549403  10 C  pz        
+    33     -0.463262   6 C  pz                8     -0.436897   1 C  py        
+    29      0.398916   6 C  pz               45     -0.355681  10 C  s         
+     7      0.329423   1 C  px               36     -0.308503   8 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.017109D-01
+              MO Center=  5.6D-01,  5.0D-01, -2.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.918167  10 C  pz               33      0.813566   6 C  pz        
+    18     -0.792462   2 C  pz               44     -0.673750  10 C  pz        
+    17     -0.624327   2 C  py               29     -0.499145   6 C  pz        
+    15      0.421451   2 C  s                14      0.401774   2 C  pz        
+    47      0.332380  10 C  py               43     -0.316273  10 C  py        
+
+ Vector   36  Occ=0.000000D+00  E= 8.466980D-01
+              MO Center=  3.5D-01,  2.3D-01,  1.9D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.085874   2 C  px               31      0.802535   6 C  px        
+    17     -0.601032   2 C  py               47     -0.589445  10 C  py        
+    12     -0.581504   2 C  px               49      0.491493  11 H  s         
+     7      0.430603   1 C  px               33      0.410779   6 C  pz        
+    13      0.398555   2 C  py               34     -0.385003   7 H  s         
+
+ Vector   37  Occ=0.000000D+00  E= 8.605832D-01
+              MO Center= -1.3D-01,  3.2D-01,  5.9D-03, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.967226   2 C  px               47      0.844092  10 C  py        
+     7      0.721334   1 C  px               17      0.619927   2 C  py        
+    18     -0.572616   2 C  pz                8      0.507813   1 C  py        
+    12     -0.496553   2 C  px               13     -0.472508   2 C  py        
+    43     -0.466958  10 C  py               51     -0.453065  12 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.230460D-01
+              MO Center= -1.4D-01, -3.8D-01, -8.3D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.162941   2 C  px               17     -1.088688   2 C  py        
+     8      0.980839   1 C  py                9     -0.921988   1 C  pz        
+    30     -0.885246   6 C  s                45      0.872923  10 C  s         
+    24      0.747968   5 H  s                18      0.737904   2 C  pz        
+    46     -0.657790  10 C  px                7     -0.632970   1 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 9.546537D-01
+              MO Center= -1.6D-01, -1.7D-01, -1.6D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.657099   2 C  py                8     -1.228054   1 C  py        
+    45     -1.093377  10 C  s                22      0.773456   4 H  s         
+    30      0.733605   6 C  s                 7      0.669654   1 C  px        
+    39     -0.597821   9 H  s                 4      0.568424   1 C  py        
+    24     -0.567330   5 H  s                32     -0.536388   6 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 1.003597D+00
+              MO Center=  2.6D-01, -2.4D-01,  1.4D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.147087   2 C  px               32     -1.089787   6 C  py        
+    37      0.969175   8 H  s                 8      0.789979   1 C  py        
+    20      0.791089   3 H  s                35     -0.789504   7 H  s         
+     9      0.753950   1 C  pz               46     -0.746140  10 C  px        
+     6      0.713543   1 C  s                52      0.690093  12 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.045133D+00
+              MO Center= -1.6D-01, -6.0D-01, -8.1D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.035691   3 H  s                32      1.011235   6 C  py        
+    35      0.964499   7 H  s                16     -0.845965   2 C  px        
+    46      0.738947  10 C  px                6     -0.687823   1 C  s         
+     9      0.687879   1 C  pz               19     -0.682121   3 H  s         
+    37     -0.571102   8 H  s                50      0.554174  11 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.067589D+00
+              MO Center= -3.1D-01,  1.1D-01,  1.8D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.521512  10 C  px               50      1.106521  11 H  s         
+    24      1.049642   5 H  s                52     -0.950618  12 H  s         
+    42     -0.686785  10 C  px               35     -0.624081   7 H  s         
+    23     -0.617917   5 H  s                16     -0.591586   2 C  px        
+     8      0.563142   1 C  py               37      0.528776   8 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.085356D+00
+              MO Center= -3.4D-01, -1.2D-01,  3.1D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.859652  12 H  s                46      0.829834  10 C  px        
+    23      0.676806   5 H  s                20      0.666268   3 H  s         
+    50      0.663105  11 H  s                32     -0.636553   6 C  py        
+    24     -0.588512   5 H  s                37      0.556608   8 H  s         
+    31     -0.551332   6 C  px               18      0.509841   2 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.091859D+00
+              MO Center= -1.2D+00, -2.1D-01,  1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      0.984641   4 H  s                46     -0.916653  10 C  px        
+    22     -0.892250   4 H  s                17      0.625192   2 C  py        
+    23     -0.485170   5 H  s                45     -0.433436  10 C  s         
+    42      0.363905  10 C  px                8     -0.360116   1 C  py        
+    32      0.354090   6 C  py               52      0.354828  12 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.134732D+00
+              MO Center=  1.3D+00,  3.3D-01,  2.2D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.218558  10 C  py               17      1.059204   2 C  py        
+    37      1.021390   8 H  s                31     -1.007465   6 C  px        
+    16     -0.970967   2 C  px               32      0.851064   6 C  py        
+    36     -0.815542   8 H  s                52     -0.802369  12 H  s         
+    35      0.726331   7 H  s                50     -0.690827  11 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.146985D+00
+              MO Center= -4.3D-01, -3.0D-01,  1.8D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.038674   2 C  px                7      0.922529   1 C  px        
+    22      0.837948   4 H  s                47      0.705327  10 C  py        
+    24      0.693793   5 H  s                31      0.667807   6 C  px        
+    50     -0.581884  11 H  s                 9     -0.569908   1 C  pz        
+    35     -0.520594   7 H  s                15      0.514415   2 C  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.219085D+00
+              MO Center=  3.6D-01, -1.8D-01,  2.7D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.261677   2 C  py               45     -1.861077  10 C  s         
+    31     -1.190933   6 C  px               30      1.111042   6 C  s         
+    47      1.038632  10 C  py               32     -0.900270   6 C  py        
+    46      0.845671  10 C  px               18     -0.791893   2 C  pz        
+    13     -0.680101   2 C  py               34     -0.648111   7 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.471323D+00
+              MO Center= -6.1D-02,  2.5D-01, -2.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      3.584932   2 C  px               46     -1.953371  10 C  px        
+    30     -1.797252   6 C  s                 6      1.425059   1 C  s         
+    32     -0.941480   6 C  py               17      0.888502   2 C  py        
+    45     -0.869482  10 C  s                12     -0.687915   2 C  px        
+     7      0.679477   1 C  px                8      0.679506   1 C  py        
+
+ Vector   49  Occ=0.000000D+00  E= 1.507060D+00
+              MO Center=  2.2D-01,  4.2D-01, -1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      2.279535  10 C  s                 6      1.603309   1 C  s         
+    41     -1.256766  10 C  s                16      1.025757   2 C  px        
+    26     -0.911519   6 C  s                30      0.783802   6 C  s         
+    50     -0.741276  11 H  s                 2     -0.647490   1 C  s         
+    46     -0.637045  10 C  px               17     -0.599549   2 C  py        
+
+ Vector   50  Occ=0.000000D+00  E= 1.663356D+00
+              MO Center=  8.8D-01,  2.6D-02,  1.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.721262   6 C  s                45     -2.580128  10 C  s         
+    17      1.578085   2 C  py               26     -1.579196   6 C  s         
+    41      1.121924  10 C  s                16     -1.004589   2 C  px        
+    15     -0.760566   2 C  s                31     -0.705839   6 C  px        
+    47      0.575170  10 C  py               18     -0.557719   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.879609D+00
+              MO Center= -4.2D-01, -2.1D-01,  1.4D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.109822   1 C  s                45     -2.800768  10 C  s         
+    16      2.651868   2 C  px               30     -2.494451   6 C  s         
+    15      2.229064   2 C  s                 2     -1.574429   1 C  s         
+    17      1.370231   2 C  py               47      0.945022  10 C  py        
+    41      0.816445  10 C  s                32     -0.793053   6 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.098575D+00
+              MO Center= -2.3D-01, -2.0D-01, -1.3D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.215776   2 C  s                 6     -3.168409   1 C  s         
+    45     -2.066903  10 C  s                11     -1.839671   2 C  s         
+    30     -1.178243   6 C  s                 2      1.154811   1 C  s         
+    47      0.767601  10 C  py                7     -0.654467   1 C  px        
+    38     -0.523623   9 H  s                18     -0.511876   2 C  pz        
 
 
  center of mass
  --------------
- x =   0.08140728 y =  -0.08594861 z =   0.03402301
+ x =   0.08140922 y =  -0.08595045 z =   0.03400375
 
  moments of inertia (a.u.)
  ------------------
-         191.110894911190         -13.476831238344          -0.616653775177
-         -13.476831238344         218.456109272592          36.339312944388
-          -0.616653775177          36.339312944388         364.628194230647
+         191.110649444069         -13.477014787484          -0.616288381570
+         -13.477014787484         218.454628038912          36.337938145411
+          -0.616288381570          36.337938145411         364.628289455057
 
      Multipole analysis of the density
      ---------------------------------
@@ -29799,19 +46858,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.219784     -1.124919     -1.124919      2.030054
-     1   0 1 0     -0.340450      1.499731      1.499731     -3.339912
-     1   0 0 1     -0.004507     -0.427650     -0.427650      0.850793
+     1   1 0 0     -0.220298     -1.125201     -1.125201      2.030104
+     1   0 1 0     -0.339596      1.500182      1.500182     -3.339959
+     1   0 0 1     -0.004932     -0.427617     -0.427617      0.850302
 
-     2   2 0 0    -19.451728    -73.366111    -73.366111    127.280493
-     2   1 1 0      0.846942     -4.481848     -4.481848      9.810637
-     2   1 0 1     -0.070970      0.025934      0.025934     -0.122837
-     2   0 2 0    -21.136913    -64.602243    -64.602243    108.067572
-     2   0 1 1     -0.123688     11.057352     11.057352    -22.238392
-     2   0 0 2    -20.218115    -19.616893    -19.616893     19.015671
+     2   2 0 0    -19.452982    -73.366529    -73.366529    127.280075
+     2   1 1 0      0.847963     -4.481406     -4.481406      9.810774
+     2   1 0 1     -0.071213      0.025861      0.025861     -0.122936
+     2   0 2 0    -21.136424    -64.602067    -64.602067    108.067710
+     2   0 1 1     -0.124000     11.056867     11.056867    -22.237735
+     2   0 0 2    -20.217255    -19.616215    -19.616215     19.015175
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -29832,28 +46952,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.357924  -1.384855   0.286284    0.001650  -0.002249  -0.005048
-   2 C       0.139628   0.006837   0.066101    0.025994  -0.028394   0.012324
-   3 H      -2.843147  -2.241080  -1.509009    0.002273   0.004380   0.006250
-   4 H      -3.865711  -0.101388   0.796661    0.004953  -0.006128  -0.001771
-   5 H      -2.281150  -2.881816   1.683858   -0.002366   0.004479  -0.005691
-   6 C       2.408982  -1.374878   0.393788   -0.030301   0.020187   0.029097
-   7 H       2.446690  -2.866225   1.793362    0.002302   0.015461   0.013226
-   8 H       4.142390  -0.289211   0.302292   -0.000652  -0.001682  -0.001100
-   9 H       1.126164  -0.619886  -2.465862   -0.021737   0.028744  -0.046695
-  10 C       0.232284   2.508911  -0.569799    0.004431  -0.025831  -0.013658
-  11 H      -1.308077   3.730952  -0.124149    0.014591  -0.005844   0.013040
-  12 H       2.075073   3.392651  -0.684609   -0.001138  -0.003123   0.000025
+   1 C      -2.357924  -1.384855   0.286266    0.001645  -0.002250  -0.005048
+   2 C       0.139627   0.006837   0.066028    0.025996  -0.028401   0.012327
+   3 H      -2.843145  -2.241087  -1.509011    0.002275   0.004383   0.006250
+   4 H      -3.865702  -0.101385   0.796657    0.004951  -0.006125  -0.001771
+   5 H      -2.281139  -2.881812   1.683868   -0.002367   0.004479  -0.005690
+   6 C       2.408976  -1.374896   0.393752   -0.030295   0.020194   0.029108
+   7 H       2.446684  -2.866206   1.793412    0.002301   0.015459   0.013211
+   8 H       4.142389  -0.289202   0.302287   -0.000657  -0.001683  -0.001103
+   9 H       1.126137  -0.619866  -2.465821   -0.021727   0.028729  -0.046693
+  10 C       0.232301   2.508919  -0.569770    0.004429  -0.025819  -0.013668
+  11 H      -1.308067   3.730929  -0.124151    0.014590  -0.005842   0.013049
+  12 H       2.075065   3.392636  -0.684600   -0.001142  -0.003124   0.000027
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     5
- neb: final energy  -156.19412631724208     
+ neb: final energy  -156.19412835614347     
  neb: running bead                     6
 
                                  NWChem DFT Module
@@ -29863,6 +46983,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -29879,9 +47009,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -29910,7 +47040,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -29922,316 +47052,573 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    195.6
-   Time prior to 1st pass:    195.6
+   Time after variat. SCF:     34.8
+   Time prior to 1st pass:     34.8
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215829
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.960D+05 #integrals = 8.910D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1151002
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.1937912197 -2.77D+02  4.44D-04  3.60D-04   196.4
- d= 0,ls=0.0,diis     2   -156.1938546102 -6.34D-05  1.54D-04  1.57D-05   196.7
- d= 0,ls=0.0,diis     3   -156.1938539917  6.18D-07  1.14D-04  2.50D-05   197.1
- d= 0,ls=0.0,diis     4   -156.1938563605 -2.37D-06  6.32D-05  6.71D-06   197.4
- d= 0,ls=0.0,diis     5   -156.1938575021 -1.14D-06  1.05D-05  4.21D-07   197.7
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.1938575532 -5.11D-08  5.49D-06  5.86D-08   197.9
- d= 0,ls=0.0,diis     7   -156.1938575620 -8.81D-09  7.10D-06  1.31D-08   198.2
+ d= 0,ls=0.0,diis     1   -156.1937924204 -2.77D+02  4.38D-04  3.63D-04    34.9
+ d= 0,ls=0.0,diis     2   -156.1938554432 -6.30D-05  1.93D-04  1.93D-05    34.9
+ d= 0,ls=0.0,diis     3   -156.1938512576  4.19D-06  1.62D-04  5.19D-05    34.9
+ d= 0,ls=0.0,diis     4   -156.1938575291 -6.27D-06  6.71D-05  8.01D-06    35.0
+ d= 0,ls=0.0,diis     5   -156.1938589159 -1.39D-06  1.12D-05  2.88D-07    35.0
+ d= 0,ls=0.0,diis     6   -156.1938589488 -3.29D-08  5.52D-06  6.25D-08    35.1
 
 
-         Total DFT energy =     -156.193857562024
-      One electron energy =     -447.852210807547
-           Coulomb energy =      195.148811213881
-    Exchange-Corr. energy =      -24.549498730459
- Nuclear repulsion energy =      121.059040762102
+         Total DFT energy =     -156.193858948796
+      One electron energy =     -447.852645584078
+           Coulomb energy =      195.148956445885
+    Exchange-Corr. energy =      -24.549489698937
+ Nuclear repulsion energy =      121.059319888333
 
- Numeric. integr. density =       31.999989273343
+ Numeric. integr. density =       31.999989269388
 
-     Total iterative time =      2.6s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.007750D+01
+ Vector    1  Occ=2.000000D+00  E=-1.016017D+01
+              MO Center=  1.1D-01, -5.7D-02,  5.3D-02, r^2= 2.9D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.986565   2 C  s                11      0.114788   2 C  s         
+    15     -0.109324   2 C  s                30      0.031420   6 C  s         
+    45      0.026812  10 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.012142D+01
+              MO Center= -1.2D+00, -7.5D-01,  1.6D-01, r^2= 5.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.984520   1 C  s                 2      0.112645   1 C  s         
+     6     -0.095897   1 C  s                40     -0.059440  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011790D+01
+              MO Center=  1.4D-01,  1.3D+00, -4.0D-01, r^2= 5.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.983924  10 C  s                41      0.107755  10 C  s         
+    45     -0.078738  10 C  s                 1      0.058958   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.007748D+01
               MO Center=  1.3D+00, -7.2D-01,  3.2D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985576   6 C  s         
+    25      0.985576   6 C  s                26      0.107457   6 C  s         
+    30     -0.081555   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.383063D-01
-              MO Center=  9.3D-02, -3.1D-03, -6.4D-02, r^2= 1.5D+00
+ Vector    5  Occ=2.000000D+00  E=-8.383092D-01
+              MO Center=  9.3D-02, -3.0D-03, -6.4D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.450794   2 C  s                 6      0.195414   1 C  s         
-    10     -0.176402   2 C  s                45      0.171818  10 C  s         
-    11      0.168906   2 C  s         
+    15      0.450779   2 C  s                 6      0.195405   1 C  s         
+    10     -0.176399   2 C  s                45      0.171862  10 C  s         
+    11      0.168902   2 C  s                30      0.130410   6 C  s         
+    41      0.104654  10 C  s                40     -0.100260  10 C  s         
+    26      0.094581   6 C  s                 2      0.091168   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.043839D-01
+ Vector    6  Occ=2.000000D+00  E=-7.043869D-01
               MO Center= -7.6D-01, -4.1D-01,  6.7D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.559501   1 C  s                45     -0.222668  10 C  s         
-     1     -0.185043   1 C  s                 2      0.175898   1 C  s         
+     6      0.559495   1 C  s                45     -0.222752  10 C  s         
+     1     -0.185043   1 C  s                 2      0.175899   1 C  s         
+    12     -0.141388   2 C  px               30     -0.121433   6 C  s         
+    19      0.110244   3 H  s                23      0.110129   5 H  s         
+    21      0.107925   4 H  s                13     -0.092582   2 C  py        
 
- Vector    7  Occ=2.000000D+00  E=-6.637018D-01
+ Vector    7  Occ=2.000000D+00  E=-6.637080D-01
               MO Center=  5.7D-01,  1.4D-01,  9.1D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.397414   6 C  s                45     -0.391510  10 C  s         
-    13     -0.176306   2 C  py               26      0.161353   6 C  s         
-    25     -0.158137   6 C  s         
+    30      0.397414   6 C  s                45     -0.391501  10 C  s         
+    13     -0.176276   2 C  py               26      0.161363   6 C  s         
+    25     -0.158147   6 C  s                41     -0.140541  10 C  s         
+    40      0.139554  10 C  s                12      0.129024   2 C  px        
+    34      0.102390   7 H  s                49     -0.100694  11 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.310762D-01
+ Vector    8  Occ=2.000000D+00  E=-5.310853D-01
               MO Center=  3.1D-01,  2.4D-01,  1.9D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.478643   2 C  s                45     -0.313897  10 C  s         
-    30     -0.295423   6 C  s                43     -0.189268  10 C  py        
-     6     -0.170182   1 C  s         
+    15      0.478621   2 C  s                45     -0.313882  10 C  s         
+    30     -0.295423   6 C  s                43     -0.189317  10 C  py        
+     6     -0.170178   1 C  s                 3      0.125741   1 C  px        
+    51     -0.120284  12 H  s                49     -0.118116  11 H  s         
+    27     -0.114960   6 C  px               10     -0.106511   2 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.753386D-01
+ Vector    9  Occ=2.000000D+00  E=-4.753433D-01
               MO Center= -1.6D-01, -3.8D-02, -8.2D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.174529  10 C  px                3      0.169242   1 C  px        
-    12     -0.161916   2 C  px               16     -0.160145   2 C  px        
+    42     -0.174585  10 C  px                3      0.169244   1 C  px        
+    12     -0.161911   2 C  px               16     -0.160145   2 C  px        
+    14      0.144423   2 C  pz                6     -0.138527   1 C  s         
+    19     -0.132545   3 H  s                49      0.125908  11 H  s         
+     4      0.116993   1 C  py               15      0.115564   2 C  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.494359D-01
+ Vector   10  Occ=2.000000D+00  E=-4.494391D-01
               MO Center=  1.1D-01, -1.3D-01,  1.5D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.209260   6 C  px                4      0.200747   1 C  py        
-    30      0.190767   6 C  s                13      0.182434   2 C  py        
-    43     -0.150860  10 C  py        
+    27      0.209268   6 C  px                4      0.200715   1 C  py        
+    30      0.190787   6 C  s                13      0.182462   2 C  py        
+    43     -0.150869  10 C  py                8      0.143016   1 C  py        
+    17      0.141952   2 C  py               36      0.131904   8 H  s         
+    42     -0.130145  10 C  px               51     -0.129719  12 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.337283D-01
+ Vector   11  Occ=2.000000D+00  E=-4.337300D-01
               MO Center= -6.0D-01, -4.1D-01,  4.3D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.274146   1 C  pz                9      0.211581   1 C  pz        
-    19     -0.159281   3 H  s         
+     5      0.274165   1 C  pz                9      0.211593   1 C  pz        
+    19     -0.159293   3 H  s                28      0.145933   6 C  py        
+    20     -0.143276   3 H  s                21      0.131722   4 H  s         
+    14      0.119577   2 C  pz               13      0.113570   2 C  py        
+    12      0.107490   2 C  px               22      0.105104   4 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.787093D-01
+ Vector   12  Occ=2.000000D+00  E=-3.787104D-01
               MO Center= -4.2D-01, -5.1D-01,  2.5D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.198374   1 C  py               23     -0.196723   5 H  s         
-    24     -0.192031   5 H  s                27     -0.188946   6 C  px        
-    43      0.181037  10 C  py               13     -0.172713   2 C  py        
-     8      0.167019   1 C  py                5     -0.155078   1 C  pz        
+     4      0.198386   1 C  py               23     -0.196723   5 H  s         
+    24     -0.192030   5 H  s                27     -0.188932   6 C  px        
+    43      0.181038  10 C  py               13     -0.172710   2 C  py        
+     8      0.167030   1 C  py                5     -0.155071   1 C  pz        
+    12      0.142375   2 C  px               21      0.131928   4 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.709170D-01
+ Vector   13  Occ=2.000000D+00  E=-3.709272D-01
               MO Center=  2.7D-01,  3.2D-01,  6.3D-03, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.255783  10 C  px               28     -0.207473   6 C  py        
-    46      0.197660  10 C  px                4      0.184161   1 C  py        
-    51      0.169609  12 H  s                49     -0.160409  11 H  s         
-    52      0.156214  12 H  s         
+    42      0.255813  10 C  px               28     -0.207442   6 C  py        
+    46      0.197689  10 C  px                4      0.184206   1 C  py        
+    51      0.169636  12 H  s                49     -0.160422  11 H  s         
+    52      0.156243  12 H  s                34      0.148481   7 H  s         
+    50     -0.145553  11 H  s                 8      0.144312   1 C  py        
 
- Vector   14  Occ=2.000000D+00  E=-3.516742D-01
-              MO Center=  1.9D-01, -4.7D-02, -8.7D-03, r^2= 3.4D+00
+ Vector   14  Occ=2.000000D+00  E=-3.516775D-01
+              MO Center=  1.9D-01, -4.7D-02, -9.2D-03, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.220288   1 C  px               12     -0.194246   2 C  px        
-     7      0.176009   1 C  px               39     -0.171821   9 H  s         
-    27      0.168170   6 C  px               37      0.165825   8 H  s         
-    42      0.157160  10 C  px        
+     3      0.220158   1 C  px               12     -0.194093   2 C  px        
+     7      0.175914   1 C  px               39     -0.172086   9 H  s         
+    27      0.168042   6 C  px               37      0.165687   8 H  s         
+    42      0.157120  10 C  px               36      0.148226   8 H  s         
+    16     -0.136194   2 C  px                6      0.134127   1 C  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.489724D-01
-              MO Center=  1.9D-01, -1.7D-01, -1.1D-01, r^2= 3.1D+00
+ Vector   15  Occ=2.000000D+00  E=-3.489720D-01
+              MO Center=  1.9D-01, -1.8D-01, -1.0D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.217482   2 C  py               39     -0.189860   9 H  s         
-    43     -0.168954  10 C  py               29      0.162762   6 C  pz        
-    20      0.155865   3 H  s                17      0.152222   2 C  py        
-     5     -0.150109   1 C  pz        
+    13      0.217459   2 C  py               39     -0.189631   9 H  s         
+    43     -0.168979  10 C  py               29      0.162734   6 C  pz        
+    20      0.155840   3 H  s                17      0.152175   2 C  py        
+     5     -0.149977   1 C  pz               19      0.148615   3 H  s         
+    44      0.143783  10 C  pz               33      0.141319   6 C  pz        
 
- Vector   16  Occ=2.000000D+00  E=-1.582902D-01
+ Vector   16  Occ=2.000000D+00  E=-1.582965D-01
               MO Center=  7.2D-01,  1.1D-01, -1.5D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.420034  10 C  pz               33      0.391177   6 C  pz        
-    44     -0.305481  10 C  pz               29      0.286448   6 C  pz        
-    32      0.239410   6 C  py               28      0.204322   6 C  py        
-    18      0.175340   2 C  pz               39      0.173138   9 H  s         
+    48     -0.420076  10 C  pz               33      0.391132   6 C  pz        
+    44     -0.305518  10 C  pz               29      0.286420   6 C  pz        
+    32      0.239399   6 C  py               28      0.204321   6 C  py        
+    18      0.175376   2 C  pz               39      0.173065   9 H  s         
+    14      0.134672   2 C  pz               45      0.118112  10 C  s         
 
- Vector   17  Occ=0.000000D+00  E=-4.417623D-02
+ Vector   17  Occ=0.000000D+00  E=-4.417724D-02
               MO Center=  3.6D-01,  2.9D-01, -9.4D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.894332   9 H  s                48      0.417838  10 C  pz        
-    45     -0.389006  10 C  s                38      0.268592   9 H  s         
-    44      0.268827  10 C  pz               30     -0.204141   6 C  s         
-    33      0.175837   6 C  pz               18      0.168123   2 C  pz        
-    20      0.153476   3 H  s                29      0.151776   6 C  pz        
+    39      0.894295   9 H  s                48      0.417810  10 C  pz        
+    45     -0.389063  10 C  s                38      0.268592   9 H  s         
+    44      0.268819  10 C  pz               30     -0.204179   6 C  s         
+    33      0.175962   6 C  pz               18      0.168014   2 C  pz        
+    20      0.153430   3 H  s                29      0.151846   6 C  pz        
 
- Vector   18  Occ=0.000000D+00  E= 3.102301D-02
+ Vector   18  Occ=0.000000D+00  E= 3.103200D-02
               MO Center=  3.3D-01, -2.5D-01, -1.6D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.754071   2 C  pz               39      0.465166   9 H  s         
-    20      0.432170   3 H  s                33     -0.423010   6 C  pz        
-    14      0.387533   2 C  pz               15     -0.303050   2 C  s         
-    45      0.273200  10 C  s                30      0.265891   6 C  s         
-    32     -0.243375   6 C  py               48     -0.220638  10 C  pz        
+    18      0.754114   2 C  pz               39      0.465373   9 H  s         
+    20      0.432217   3 H  s                33     -0.423015   6 C  pz        
+    14      0.387534   2 C  pz               15     -0.303124   2 C  s         
+    45      0.273161  10 C  s                30      0.265823   6 C  s         
+    32     -0.243375   6 C  py               48     -0.220510  10 C  pz        
 
- Vector   19  Occ=0.000000D+00  E= 1.319992D-01
+ Vector   19  Occ=0.000000D+00  E= 1.319960D-01
               MO Center= -3.9D-01, -1.3D-01,  2.3D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.532527   1 C  s                22     -0.878169   4 H  s         
-    24     -0.866980   5 H  s                52     -0.738532  12 H  s         
-    45      0.671322  10 C  s                37     -0.623034   8 H  s         
-    20     -0.552794   3 H  s                30      0.541338   6 C  s         
-    47      0.503921  10 C  py               50     -0.474746  11 H  s         
+     6      1.532373   1 C  s                22     -0.878195   4 H  s         
+    24     -0.866836   5 H  s                52     -0.738702  12 H  s         
+    45      0.671541  10 C  s                37     -0.622964   8 H  s         
+    20     -0.552700   3 H  s                30      0.541221   6 C  s         
+    47      0.504027  10 C  py               50     -0.474923  11 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.644727D-01
+ Vector   20  Occ=0.000000D+00  E= 1.644625D-01
               MO Center= -7.6D-01,  3.6D-01,  1.8D-01, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.054668   4 H  s                50      0.972118  11 H  s         
-    24     -0.834654   5 H  s                52     -0.769865  12 H  s         
-     7      0.763732   1 C  px               46      0.755842  10 C  px        
-     8     -0.558307   1 C  py               47     -0.306419  10 C  py        
-    31      0.254655   6 C  px               15     -0.247058   2 C  s         
+    22      1.054119   4 H  s                50      0.972571  11 H  s         
+    24     -0.834117   5 H  s                52     -0.770226  12 H  s         
+     7      0.763727   1 C  px               46      0.756185  10 C  px        
+     8     -0.557763   1 C  py               47     -0.306386  10 C  py        
+    31      0.254817   6 C  px               15     -0.247240   2 C  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.700321D-01
+ Vector   21  Occ=0.000000D+00  E= 1.700327D-01
               MO Center=  1.4D-01, -4.8D-01,  4.1D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.892748   7 H  s                 8      0.882607   1 C  py        
-    24      0.886602   5 H  s                37     -0.819797   8 H  s         
-    22     -0.579930   4 H  s                32      0.574630   6 C  py        
-    52     -0.516262  12 H  s                50      0.442321  11 H  s         
-    33     -0.415506   6 C  pz               46      0.400912  10 C  px        
+    35      0.892704   7 H  s                 8      0.882982   1 C  py        
+    24      0.887198   5 H  s                37     -0.819490   8 H  s         
+    22     -0.580627   4 H  s                32      0.574579   6 C  py        
+    52     -0.515808  12 H  s                50      0.441919  11 H  s         
+    33     -0.415493   6 C  pz               46      0.400534  10 C  px        
 
- Vector   22  Occ=0.000000D+00  E= 1.827983D-01
-              MO Center= -5.4D-01,  6.4D-04, -2.4D-01, r^2= 5.9D+00
+ Vector   22  Occ=0.000000D+00  E= 1.827922D-01
+              MO Center= -5.4D-01,  1.5D-03, -2.4D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.792450   1 C  s                20     -1.170553   3 H  s         
-    45     -1.048927  10 C  s                50      0.884443  11 H  s         
-    52      0.674443  12 H  s                22     -0.565031   4 H  s         
-    15     -0.539557   2 C  s                30     -0.530565   6 C  s         
-    47     -0.514315  10 C  py               24     -0.465051   5 H  s         
+     6      1.792482   1 C  s                20     -1.170191   3 H  s         
+    45     -1.049592  10 C  s                50      0.884693  11 H  s         
+    52      0.674890  12 H  s                22     -0.565470   4 H  s         
+    15     -0.539138   2 C  s                30     -0.530017   6 C  s         
+    47     -0.514314  10 C  py               24     -0.465263   5 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.052741D-01
+ Vector   23  Occ=0.000000D+00  E= 2.052695D-01
               MO Center= -7.1D-01, -4.6D-02, -2.1D-01, r^2= 5.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.414330  10 C  s                20     -1.239402   3 H  s         
-     9     -1.091593   1 C  pz               15     -0.791038   2 C  s         
-    52     -0.741646  12 H  s                50     -0.732839  11 H  s         
-    22      0.716549   4 H  s                24      0.654805   5 H  s         
-    18      0.457927   2 C  pz               30     -0.346859   6 C  s         
+    45      1.414422  10 C  s                20     -1.239445   3 H  s         
+     9     -1.091354   1 C  pz               15     -0.791455   2 C  s         
+    52     -0.741622  12 H  s                50     -0.732710  11 H  s         
+    22      0.716022   4 H  s                24      0.654211   5 H  s         
+    18      0.458044   2 C  pz               30     -0.348433   6 C  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.110164D-01
+ Vector   24  Occ=0.000000D+00  E= 2.110214D-01
               MO Center=  8.0D-01, -5.1D-01,  4.0D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.864245   6 C  s                37     -1.097030   8 H  s         
-    35     -1.077899   7 H  s                45     -0.864267  10 C  s         
-    20     -0.632848   3 H  s                 9     -0.619327   1 C  pz        
-    24      0.575928   5 H  s                52      0.528244  12 H  s         
-    22      0.464202   4 H  s                50      0.446213  11 H  s         
+    30      1.864140   6 C  s                37     -1.097016   8 H  s         
+    35     -1.077742   7 H  s                45     -0.863029  10 C  s         
+    20     -0.633586   3 H  s                 9     -0.620020   1 C  pz        
+    24      0.576436   5 H  s                52      0.527518  12 H  s         
+    22      0.464717   4 H  s                50      0.445448  11 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.509903D-01
+ Vector   25  Occ=0.000000D+00  E= 2.509844D-01
               MO Center=  2.1D-01,  2.3D-01,  2.1D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.078700   2 C  s                50      1.028873  11 H  s         
-    46      1.014369  10 C  px               52     -1.007814  12 H  s         
-     7     -0.824459   1 C  px               37      0.818044   8 H  s         
-    24      0.759936   5 H  s                35     -0.752767   7 H  s         
-    32     -0.656994   6 C  py                6     -0.637581   1 C  s         
+    15      1.079191   2 C  s                50      1.028620  11 H  s         
+    46      1.014248  10 C  px               52     -1.007710  12 H  s         
+     7     -0.824723   1 C  px               37      0.818124   8 H  s         
+    24      0.759941   5 H  s                35     -0.752650   7 H  s         
+    32     -0.656932   6 C  py                6     -0.637937   1 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.572973D-01
+ Vector   26  Occ=0.000000D+00  E= 2.572997D-01
               MO Center= -1.1D-01, -4.1D-01,  3.0D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.642967   2 C  s                 6     -1.058473   1 C  s         
-    35      1.003039   7 H  s                45     -0.848355  10 C  s         
-     8     -0.839736   1 C  py                7     -0.802460   1 C  px        
-    30     -0.787254   6 C  s                47      0.718891  10 C  py        
-    31      0.696634   6 C  px               16     -0.639310   2 C  px        
+    15      2.642826   2 C  s                 6     -1.058230   1 C  s         
+    35      1.003269   7 H  s                45     -0.848444  10 C  s         
+     8     -0.839781   1 C  py                7     -0.802219   1 C  px        
+    30     -0.787334   6 C  s                47      0.719081  10 C  py        
+    31      0.696538   6 C  px               16     -0.639192   2 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.659536D-01
+ Vector   27  Occ=0.000000D+00  E= 3.659512D-01
               MO Center=  3.6D-01,  3.0D-01, -3.1D-02, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      1.859392   2 C  px               15      1.846211   2 C  s         
-    17      1.694278   2 C  py               45     -1.697073  10 C  s         
-    47      1.670628  10 C  py               32     -1.409364   6 C  py        
-     7      1.116729   1 C  px               30     -1.053192   6 C  s         
-     6      0.962702   1 C  s                35     -0.882827   7 H  s         
+    16      1.859163   2 C  px               15      1.845834   2 C  s         
+    17      1.694588   2 C  py               45     -1.697128  10 C  s         
+    47      1.670711  10 C  py               32     -1.409331   6 C  py        
+     7      1.116833   1 C  px               30     -1.052852   6 C  s         
+     6      0.962761   1 C  s                35     -0.882940   7 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.200339D-01
+ Vector   28  Occ=0.000000D+00  E= 4.200421D-01
               MO Center=  8.1D-01, -2.4D-01,  1.4D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.298173   6 C  s                31     -2.247443   6 C  px        
-    17      2.111276   2 C  py               16     -2.051002   2 C  px        
-    47      1.213351  10 C  py               15     -1.129525   2 C  s         
-    45     -1.082387  10 C  s                46      0.847134  10 C  px        
-     8     -0.830530   1 C  py               52     -0.828295  12 H  s         
+    30      2.298465   6 C  s                31     -2.247592   6 C  px        
+    17      2.111019   2 C  py               16     -2.051327   2 C  px        
+    47      1.213035  10 C  py               15     -1.130120   2 C  s         
+    45     -1.082075  10 C  s                46      0.847155  10 C  px        
+     8     -0.830561   1 C  py               52     -0.828252  12 H  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.466873D-01
-              MO Center= -4.7D-01, -9.3D-02, -6.4D-03, r^2= 3.3D+00
+ Vector   29  Occ=0.000000D+00  E= 6.466815D-01
+              MO Center= -4.7D-01, -9.3D-02, -6.5D-03, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.627611   1 C  py                4     -0.464967   1 C  py        
-    46     -0.422545  10 C  px               23      0.392281   5 H  s         
-    27     -0.368428   6 C  px               43      0.353739  10 C  py        
-    21     -0.338777   4 H  s                42      0.339920  10 C  px        
-    31      0.333241   6 C  px               47     -0.326466  10 C  py        
+     8      0.627610   1 C  py                4     -0.464988   1 C  py        
+    46     -0.422664  10 C  px               23      0.392271   5 H  s         
+    27     -0.368359   6 C  px               43      0.353777  10 C  py        
+    21     -0.338746   4 H  s                42      0.339980  10 C  px        
+    31      0.333170   6 C  px               47     -0.326539  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.714467D-01
+              MO Center= -3.8D-01, -4.0D-01, -4.3D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.861933   1 C  px                3     -0.617751   1 C  px        
+    32     -0.564389   6 C  py               46     -0.547549  10 C  px        
+     9     -0.528871   1 C  pz               16      0.432133   2 C  px        
+    47      0.408940  10 C  py               39      0.387635   9 H  s         
+    28      0.344992   6 C  py               42      0.314685  10 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.105625D-01
+              MO Center= -5.6D-01, -3.2D-01,  2.0D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.760968   1 C  px                8      0.632632   1 C  py        
+     9      0.611905   1 C  pz               15     -0.565763   2 C  s         
+     3     -0.480419   1 C  px               16      0.412138   2 C  px        
+    19      0.392288   3 H  s                44     -0.367951  10 C  pz        
+     4     -0.363228   1 C  py               14     -0.360743   2 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.424985D-01
+              MO Center=  1.3D-01,  2.6D-01, -2.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.878591   9 H  s                47      0.816111  10 C  py        
+    16     -0.515737   2 C  px               43     -0.490439  10 C  py        
+    14     -0.483367   2 C  pz               18      0.481297   2 C  pz        
+     7     -0.410726   1 C  px               15      0.411933   2 C  s         
+     9      0.402539   1 C  pz               31      0.397863   6 C  px        
+
+ Vector   33  Occ=0.000000D+00  E= 7.713598D-01
+              MO Center=  1.7D-01,  4.9D-01, -2.6D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.780162  10 C  pz               44      0.746675  10 C  pz        
+     9      0.728461   1 C  pz               39     -0.716136   9 H  s         
+    38      0.444167   9 H  s                18     -0.429677   2 C  pz        
+    36      0.321886   8 H  s                19      0.308183   3 H  s         
+     5     -0.282532   1 C  pz               31     -0.274682   6 C  px        
+
+ Vector   34  Occ=0.000000D+00  E= 7.936702D-01
+              MO Center=  5.4D-01, -4.0D-02, -5.9D-03, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.747121   1 C  pz               16     -0.562311   2 C  px        
+    28      0.543009   6 C  py               32     -0.513510   6 C  py        
+    18     -0.509846   2 C  pz               48      0.507335  10 C  pz        
+    29      0.471844   6 C  pz               44     -0.441589  10 C  pz        
+    30      0.350299   6 C  s                33     -0.350831   6 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.017306D-01
+              MO Center=  8.4D-01,  4.7D-03, -1.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.984715   6 C  pz               18      0.939784   2 C  pz        
+    29      0.723711   6 C  pz               48     -0.613896  10 C  pz        
+    47     -0.609113  10 C  py               14     -0.426527   2 C  pz        
+    15     -0.422304   2 C  s                44      0.401726  10 C  pz        
+    16      0.349487   2 C  px               43      0.331571  10 C  py        
+
+ Vector   36  Occ=0.000000D+00  E= 8.465849D-01
+              MO Center=  4.0D-01,  1.3D-01,  2.2D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.063008   2 C  py               47      0.960464  10 C  py        
+    18     -0.638676   2 C  pz               13     -0.605510   2 C  py        
+    34      0.491926   7 H  s                31     -0.451789   6 C  px        
+     7      0.435070   1 C  px               49     -0.386385  11 H  s         
+    33     -0.376211   6 C  pz               43     -0.370881  10 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.604596D-01
+              MO Center=  2.5D-01, -3.6D-01,  2.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.167150   2 C  px                7      0.768342   1 C  px        
+    12     -0.732640   2 C  px               31      0.704606   6 C  px        
+    18     -0.469638   2 C  pz               36     -0.451559   8 H  s         
+    27     -0.446361   6 C  px                8      0.430388   1 C  py        
+    33      0.348076   6 C  pz               32     -0.308660   6 C  py        
+
+ Vector   38  Occ=0.000000D+00  E= 9.238693D-01
+              MO Center= -2.9D-01, -1.2D-01, -1.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.700237   2 C  py                8     -1.314929   1 C  py        
+    45     -0.885707  10 C  s                30      0.873971   6 C  s         
+    22      0.750678   4 H  s                 7      0.657674   1 C  px        
+    39     -0.592967   9 H  s                50      0.575806  11 H  s         
+     4      0.560760   1 C  py               38      0.494856   9 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.535891D-01
+              MO Center= -1.2D-01, -2.6D-01, -1.4D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.430981   2 C  px                8      1.146582   1 C  py        
+    30     -1.094410   6 C  s                17     -0.956604   2 C  py        
+    24      0.772387   5 H  s                46     -0.769434  10 C  px        
+    45      0.735717  10 C  s                 7     -0.666699   1 C  px        
+    39     -0.594551   9 H  s                22     -0.564491   4 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 1.003704D+00
+              MO Center=  1.9D-02,  1.8D-01, -1.1D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.335798  10 C  px                9     -1.037193   1 C  pz        
+    52     -0.969636  12 H  s                16     -0.876708   2 C  px        
+    20     -0.793997   3 H  s                50      0.786270  11 H  s         
+     6     -0.713843   1 C  s                37     -0.691935   8 H  s         
+    18      0.667633   2 C  pz               42     -0.663251  10 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.045178D+00
+              MO Center= -4.8D-01, -4.1D-02, -2.5D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.160113  10 C  px               20      1.033810   3 H  s         
+    50      0.964247  11 H  s                16     -0.800806   2 C  px        
+    32      0.713982   6 C  py                6     -0.690070   1 C  s         
+    19     -0.680235   3 H  s                17     -0.638736   2 C  py        
+     9      0.591598   1 C  pz               52     -0.570544  12 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.067787D+00
+              MO Center= -4.5D-02, -3.5D-01,  3.2D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.268838   6 C  py               35      1.108686   7 H  s         
+    22      1.047883   4 H  s                37     -0.954160   8 H  s         
+    31      0.710273   6 C  px               46     -0.662931  10 C  px        
+    17     -0.640942   2 C  py               50     -0.628759  11 H  s         
+    21     -0.617193   4 H  s                 8     -0.601657   1 C  py        
+
+ Vector   43  Occ=0.000000D+00  E= 1.085232D+00
+              MO Center= -2.2D-01, -3.5D-01,  1.0D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.846088   8 H  s                46      0.825262  10 C  px        
+    20     -0.672078   3 H  s                21     -0.670341   4 H  s         
+    35     -0.655412   7 H  s                22      0.583494   4 H  s         
+    18     -0.558710   2 C  pz               31     -0.551085   6 C  px        
+    33      0.545417   6 C  pz               52     -0.545350  12 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.091697D+00
+              MO Center= -8.1D-01, -9.2D-01,  3.9D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.982502   5 H  s                24     -0.886917   5 H  s         
+    32     -0.751654   6 C  py               46      0.547215  10 C  px        
+    31     -0.511621   6 C  px               21     -0.493552   4 H  s         
+    30     -0.426836   6 C  s                16      0.412251   2 C  px        
+    18      0.399093   2 C  pz               37      0.372931   8 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.134752D+00
+              MO Center=  1.0D+00,  7.6D-01, -1.1D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.413753   2 C  py               47      1.344385  10 C  py        
+    52     -1.019547  12 H  s                31     -0.903094   6 C  px        
+    51      0.814077  12 H  s                37      0.806737   8 H  s         
+    50     -0.724823  11 H  s                35      0.690682   7 H  s         
+    32      0.664822   6 C  py               36     -0.571332   8 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.147007D+00
+              MO Center= -4.5D-01, -2.7D-01,  1.7D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.856804   2 C  px               24      0.839885   5 H  s         
+     7      0.824474   1 C  px               17      0.795350   2 C  py        
+    22      0.691437   4 H  s                 9     -0.622129   1 C  pz        
+    35     -0.585222   7 H  s                47      0.557564  10 C  py        
+    32     -0.537163   6 C  py               31      0.522276   6 C  px        
+
+ Vector   47  Occ=0.000000D+00  E= 1.219241D+00
+              MO Center=  1.2D-01,  2.4D-01, -1.0D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.589955   2 C  px               17     -2.006823   2 C  py        
+    30     -1.858016   6 C  s                46     -1.482895  10 C  px        
+    31      1.371706   6 C  px               45      1.114586  10 C  s         
+    18      0.801290   2 C  pz               49     -0.649102  11 H  s         
+    34      0.610650   7 H  s                 6      0.597964   1 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.471324D+00
+              MO Center=  2.9D-01, -3.7D-01, -1.8D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.787003   2 C  px               17      2.305646   2 C  py        
+    45     -1.792936  10 C  s                32     -1.561617   6 C  py        
+     6      1.423378   1 C  s                46     -0.946640  10 C  px        
+    31     -0.906920   6 C  px               30     -0.871111   6 C  s         
+    18     -0.852080   2 C  pz                7      0.836701   1 C  px        
+
+ Vector   49  Occ=0.000000D+00  E= 1.507064D+00
+              MO Center=  5.5D-01, -1.7D-01,  6.7D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.272716   6 C  s                 6      1.603139   1 C  s         
+    26     -1.255010   6 C  s                18     -0.999524   2 C  pz        
+    41     -0.915567  10 C  s                17      0.822677   2 C  py        
+    45      0.793651  10 C  s                35     -0.739282   7 H  s         
+     2     -0.646753   1 C  s                33      0.515176   6 C  pz        
+
+ Vector   50  Occ=0.000000D+00  E= 1.663239D+00
+              MO Center=  5.4D-01,  6.2D-01, -2.9D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      3.712920  10 C  s                30     -2.593439   6 C  s         
+    17     -1.704108   2 C  py               41     -1.576185  10 C  s         
+    26      1.126775   6 C  s                16      0.849025   2 C  px        
+    15     -0.748508   2 C  s                47     -0.699636  10 C  py        
+    31      0.599304   6 C  px               48      0.554333  10 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.879877D+00
+              MO Center= -3.4D-01, -3.7D-01,  5.9D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.117042   1 C  s                30     -2.793693   6 C  s         
+    16      2.635217   2 C  px               45     -2.499336  10 C  s         
+    15      2.222164   2 C  s                 2     -1.576057   1 C  s         
+    17      1.409257   2 C  py               32     -1.089452   6 C  py        
+    26      0.813807   6 C  s                11     -0.759507   2 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.098811D+00
+              MO Center= -1.8D-01, -2.8D-01, -1.0D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.223247   2 C  s                 6     -3.161301   1 C  s         
+    30     -2.070715   6 C  s                11     -1.841717   2 C  s         
+    45     -1.189102  10 C  s                 2      1.152765   1 C  s         
+     7     -0.671238   1 C  px               32     -0.602129   6 C  py        
+    38     -0.524510   9 H  s                31      0.512722   6 C  px        
 
 
  center of mass
  --------------
- x =   0.10526014 y =  -0.12827739 z =   0.04670730
+ x =   0.10526393 y =  -0.12828433 z =   0.04669281
 
  moments of inertia (a.u.)
  ------------------
-         192.951431252118         -16.503411572054          -6.484666316425
-         -16.503411572054         223.467794417289          46.898164196536
-          -6.484666316425          46.898164196536         357.815705946634
+         192.950398468408         -16.503690081012          -6.485322914149
+         -16.503690081012         223.467534159846          46.898442867130
+          -6.485322914149          46.898442867130         357.813876241279
 
      Multipole analysis of the density
      ---------------------------------
@@ -30240,19 +47627,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.392176     -1.515253     -1.515253      2.638330
-     1   0 1 0     -0.037346      2.190999      2.190999     -4.419345
-     1   0 0 1     -0.097316     -0.635786     -0.635786      1.174257
+     1   1 0 0     -0.391679     -1.515053     -1.515053      2.638426
+     1   0 1 0     -0.038285      2.190618      2.190618     -4.419522
+     1   0 0 1     -0.097191     -0.635539     -0.635539      1.173887
 
-     2   2 0 0    -19.867797    -72.981453    -72.981453    126.095110
-     2   1 1 0      1.023453     -5.279382     -5.279382     11.582218
-     2   1 0 1     -0.533848     -1.959678     -1.959678      3.385507
-     2   0 2 0    -20.460201    -62.990206    -62.990206    105.520211
-     2   0 1 1      0.396984     14.530388     14.530388    -28.663792
-     2   0 0 2    -20.589293    -21.858857    -21.858857     23.128421
+     2   2 0 0    -19.866611    -72.980668    -72.980668    126.094725
+     2   1 1 0      1.022684     -5.279829     -5.279829     11.582342
+     2   1 0 1     -0.533883     -1.959837     -1.959837      3.385790
+     2   0 2 0    -20.461047    -62.990283    -62.990283    105.519519
+     2   0 1 1      0.397705     14.530727     14.530727    -28.663750
+     2   0 0 2    -20.588937    -21.858671    -21.858671     23.128404
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -30273,28 +47721,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.335934  -1.423914   0.298252    0.000296   0.000144  -0.005790
-   2 C       0.203620  -0.106924   0.099797   -0.011245   0.037877  -0.007234
-   3 H      -2.860553  -2.210243  -1.517814    0.003276   0.002592   0.006772
-   4 H      -3.824972  -0.135827   0.866933    0.003658  -0.006227  -0.002515
-   5 H      -2.259145  -2.958583   1.647423   -0.001778   0.005789  -0.005312
-   6 C       2.409025  -1.357724   0.598234   -0.015095   0.008529  -0.023737
-   7 H       2.432975  -2.908710   1.885504    0.000261   0.019841   0.005200
-   8 H       4.156328  -0.305123   0.428804   -0.003164   0.000383  -0.001088
-   9 H       0.860377  -0.146852  -2.608891    0.022186  -0.049098  -0.023366
-  10 C       0.267914   2.428690  -0.755215   -0.007297  -0.020600   0.040971
-  11 H      -1.244948   3.684341  -0.190033    0.010293   0.001036   0.017577
-  12 H       2.110514   3.320881  -0.784076   -0.001390  -0.000265  -0.001478
+   1 C      -2.335927  -1.423918   0.298239    0.000294   0.000143  -0.005789
+   2 C       0.203634  -0.106957   0.099751   -0.011252   0.037883  -0.007234
+   3 H      -2.860554  -2.210241  -1.517819    0.003280   0.002592   0.006772
+   4 H      -3.824965  -0.135817   0.866939    0.003657  -0.006228  -0.002514
+   5 H      -2.259135  -2.958578   1.647419   -0.001776   0.005786  -0.005310
+   6 C       2.409027  -1.357709   0.598245   -0.015087   0.008518  -0.023743
+   7 H       2.432961  -2.908687   1.885497    0.000260   0.019842   0.005209
+   8 H       4.156309  -0.305119   0.428806   -0.003166   0.000382  -0.001086
+   9 H       0.860367  -0.146858  -2.608853    0.022180  -0.049085  -0.023373
+  10 C       0.267910   2.428677  -0.755241   -0.007290  -0.020591   0.040985
+  11 H      -1.244949   3.684348  -0.189990    0.010294   0.001029   0.017563
+  12 H       2.110523   3.320873  -0.784075   -0.001393  -0.000270  -0.001480
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     6
- neb: final energy  -156.19385756202371     
+ neb: final energy  -156.19385894879645     
  neb: running bead                     7
 
                                  NWChem DFT Module
@@ -30304,6 +47752,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -30320,9 +47778,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -30351,7 +47809,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -30363,315 +47821,574 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    198.9
-   Time prior to 1st pass:    198.9
+   Time after variat. SCF:     35.3
+   Time prior to 1st pass:     35.3
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215829
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.954D+05 #integrals = 8.919D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1151002
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2561814482 -2.77D+02  8.15D-04  9.62D-04   199.8
- d= 0,ls=0.0,diis     2   -156.2563963842 -2.15D-04  1.91D-04  2.88D-05   200.1
- d= 0,ls=0.0,diis     3   -156.2563940973  2.29D-06  1.26D-04  5.55D-05   200.4
- d= 0,ls=0.0,diis     4   -156.2564010296 -6.93D-06  3.53D-05  1.96D-06   200.7
- d= 0,ls=0.0,diis     5   -156.2564013064 -2.77D-07  9.24D-06  3.12D-07   201.0
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2564013459 -3.96D-08  2.43D-06  9.76D-09   201.3
- d= 0,ls=0.0,diis     7   -156.2564013474 -1.46D-09  1.76D-06  1.71D-09   201.6
+ d= 0,ls=0.0,diis     1   -156.2561801393 -2.77D+02  8.15D-04  9.63D-04    35.4
+ d= 0,ls=0.0,diis     2   -156.2563950952 -2.15D-04  1.96D-04  3.03D-05    35.4
+ d= 0,ls=0.0,diis     3   -156.2563923822  2.71D-06  1.30D-04  6.00D-05    35.5
+ d= 0,ls=0.0,diis     4   -156.2563999286 -7.55D-06  3.52D-05  1.95D-06    35.5
+ d= 0,ls=0.0,diis     5   -156.2564002026 -2.74D-07  9.31D-06  3.17D-07    35.5
 
 
-         Total DFT energy =     -156.256401347396
-      One electron energy =     -448.212831654839
-           Coulomb energy =      195.341889344253
-    Exchange-Corr. energy =      -24.567058543253
- Nuclear repulsion energy =      121.181599506443
+         Total DFT energy =     -156.256400202640
+      One electron energy =     -448.212592081729
+           Coulomb energy =      195.341497056896
+    Exchange-Corr. energy =      -24.567026923208
+ Nuclear repulsion energy =      121.181721745402
 
- Numeric. integr. density =       32.000027655330
+ Numeric. integr. density =       32.000027658824
 
-     Total iterative time =      2.7s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.007920D+01
+ Vector    1  Occ=2.000000D+00  E=-1.013691D+01
+              MO Center=  1.5D-01,  8.0D-01, -3.0D-01, r^2= 4.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.811029  10 C  s                10     -0.560598   2 C  s         
+    41      0.090691  10 C  s                45     -0.079235  10 C  s         
+    15      0.068689   2 C  s                11     -0.064197   2 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.013638D+01
+              MO Center=  1.4D-01,  3.3D-01, -9.2D-02, r^2= 4.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.811302   2 C  s                40      0.560671  10 C  s         
+    11      0.092774   2 C  s                15     -0.077116   2 C  s         
+    41      0.062077  10 C  s                45     -0.032339  10 C  s         
+    30      0.028484   6 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011526D+01
+              MO Center= -1.2D+00, -7.7D-01,  1.7D-01, r^2= 3.0D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.986098   1 C  s                 2      0.112696   1 C  s         
+     6     -0.095664   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.007919D+01
               MO Center=  1.3D+00, -7.1D-01,  4.0D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985493   6 C  s         
+    25      0.985494   6 C  s                26      0.107199   6 C  s         
+    30     -0.082637   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.301843D-01
+ Vector    5  Occ=2.000000D+00  E=-8.301903D-01
               MO Center=  1.1D-01,  3.4D-02, -5.5D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.393917   2 C  s                45      0.232992  10 C  s         
-     6      0.189552   1 C  s                10     -0.170017   2 C  s         
-    11      0.167362   2 C  s         
+    15      0.393922   2 C  s                45      0.232991  10 C  s         
+     6      0.189554   1 C  s                10     -0.170017   2 C  s         
+    11      0.167363   2 C  s                30      0.145421   6 C  s         
+    40     -0.110803  10 C  s                41      0.111292  10 C  s         
+    26      0.097188   6 C  s                 2      0.089531   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.002929D-01
+ Vector    6  Occ=2.000000D+00  E=-7.002976D-01
               MO Center= -7.4D-01, -3.3D-01,  3.8D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.555138   1 C  s                45     -0.299573  10 C  s         
-     1     -0.182599   1 C  s                 2      0.172970   1 C  s         
+     6      0.555139   1 C  s                45     -0.299576  10 C  s         
+     1     -0.182599   1 C  s                 2      0.172971   1 C  s         
+    12     -0.123524   2 C  px               23      0.109637   5 H  s         
+    19      0.106282   3 H  s                21      0.104762   4 H  s         
+    13     -0.102791   2 C  py               40      0.102797  10 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.692363D-01
+ Vector    7  Occ=2.000000D+00  E=-6.692367D-01
               MO Center=  6.2D-01, -2.8D-02,  1.4D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.416189   6 C  s                45     -0.371211  10 C  s         
-    26      0.173634   6 C  s                25     -0.167983   6 C  s         
+    30      0.416172   6 C  s                45     -0.371216  10 C  s         
+    26      0.173633   6 C  s                25     -0.167982   6 C  s         
+    13     -0.145342   2 C  py               12      0.143279   2 C  px        
+    40      0.124284  10 C  s                41     -0.122809  10 C  s         
+    34      0.105798   7 H  s                 6     -0.104417   1 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.271606D-01
+ Vector    8  Occ=2.000000D+00  E=-5.271618D-01
               MO Center=  2.9D-01,  2.7D-01,  7.5D-03, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.461502   2 C  s                45     -0.288376  10 C  s         
-    30     -0.262758   6 C  s                43     -0.214679  10 C  py        
-     6     -0.174908   1 C  s         
+    15      0.461492   2 C  s                45     -0.288377  10 C  s         
+    30     -0.262756   6 C  s                43     -0.214685  10 C  py        
+     6     -0.174912   1 C  s                 3      0.128644   1 C  px        
+    51     -0.126166  12 H  s                27     -0.124130   6 C  px        
+    49     -0.118520  11 H  s                10     -0.112990   2 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.715575D-01
+ Vector    9  Occ=2.000000D+00  E=-4.715616D-01
               MO Center= -1.0D-01,  1.3D-01, -1.2D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.173966  10 C  px                3      0.159114   1 C  px        
-    49      0.153113  11 H  s         
+    42     -0.173959  10 C  px                3      0.159117   1 C  px        
+    49      0.153112  11 H  s                12     -0.135161   2 C  px        
+    14      0.135650   2 C  pz               43      0.132500  10 C  py        
+    16     -0.129722   2 C  px                6     -0.126873   1 C  s         
+    19     -0.123046   3 H  s                46     -0.120206  10 C  px        
 
- Vector   10  Occ=2.000000D+00  E=-4.497688D-01
+ Vector   10  Occ=2.000000D+00  E=-4.497689D-01
               MO Center=  2.9D-01, -1.5D-01,  1.6D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.220571   6 C  px               30      0.197482   6 C  s         
-     4      0.185500   1 C  py               42     -0.171365  10 C  px        
-    13      0.151257   2 C  py        
+    27      0.220567   6 C  px               30      0.197513   6 C  s         
+     4      0.185506   1 C  py               42     -0.171370  10 C  px        
+    13      0.151256   2 C  py               12     -0.142899   2 C  px        
+    51     -0.138864  12 H  s                 8      0.130381   1 C  py        
+    23     -0.130328   5 H  s                36      0.126735   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.289064D-01
+ Vector   11  Occ=2.000000D+00  E=-4.289104D-01
               MO Center= -4.4D-01, -4.3D-01,  8.2D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.223823   1 C  pz               28      0.183491   6 C  py        
-     9      0.172328   1 C  pz               21      0.162959   4 H  s         
+     5      0.223822   1 C  pz               28      0.183489   6 C  py        
+     9      0.172330   1 C  pz               21      0.162960   4 H  s         
+    22      0.138127   4 H  s                19     -0.133582   3 H  s         
+     3     -0.132570   1 C  px               13      0.124485   2 C  py        
+    20     -0.122423   3 H  s                32      0.119587   6 C  py        
 
- Vector   12  Occ=2.000000D+00  E=-3.876018D-01
+ Vector   12  Occ=2.000000D+00  E=-3.876059D-01
               MO Center= -2.0D-01, -3.3D-01, -2.7D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.241919   1 C  pz                9      0.195747   1 C  pz        
-    28     -0.181717   6 C  py               19     -0.167750   3 H  s         
-    20     -0.155503   3 H  s         
+     5      0.241929   1 C  pz                9      0.195754   1 C  pz        
+    28     -0.181707   6 C  py               19     -0.167757   3 H  s         
+    20     -0.155509   3 H  s                12     -0.140350   2 C  px        
+    43     -0.140429  10 C  py               35      0.137129   7 H  s         
+    34      0.133447   7 H  s                47     -0.126969  10 C  py        
 
- Vector   13  Occ=2.000000D+00  E=-3.728375D-01
+ Vector   13  Occ=2.000000D+00  E=-3.728385D-01
               MO Center= -3.6D-01, -2.2D-01,  2.0D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.266744   1 C  py                8      0.215222   1 C  py        
-    23     -0.193882   5 H  s                42      0.193975  10 C  px        
-    24     -0.181162   5 H  s                21      0.154178   4 H  s         
+     4      0.266754   1 C  py                8      0.215230   1 C  py        
+    23     -0.193878   5 H  s                42      0.193983  10 C  px        
+    24     -0.181155   5 H  s                21      0.154170   4 H  s         
+    22      0.145372   4 H  s                51      0.143218  12 H  s         
+    27     -0.142187   6 C  px               46      0.141792  10 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.503926D-01
+ Vector   14  Occ=2.000000D+00  E=-3.503949D-01
               MO Center=  2.8D-01, -1.0D-01,  9.6D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.258689   1 C  px               12     -0.248938   2 C  px        
-    27      0.205514   6 C  px                7      0.201705   1 C  px        
-    37      0.187763   8 H  s                16     -0.167338   2 C  px        
-    36      0.165343   8 H  s                52      0.160885  12 H  s         
-    42      0.152009  10 C  px        
+     3      0.258681   1 C  px               12     -0.248934   2 C  px        
+    27      0.205526   6 C  px                7      0.201700   1 C  px        
+    37      0.187760   8 H  s                16     -0.167337   2 C  px        
+    36      0.165343   8 H  s                52      0.160880  12 H  s         
+    42      0.152022  10 C  px                6      0.135401   1 C  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.319899D-01
+ Vector   15  Occ=2.000000D+00  E=-3.319917D-01
               MO Center=  1.3D-01,  1.8D-01, -1.8D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.250578   2 C  py               44      0.214646  10 C  pz        
-    39     -0.203583   9 H  s                48      0.186654  10 C  pz        
-    17      0.184030   2 C  py               29      0.176256   6 C  pz        
-    43     -0.150022  10 C  py        
+    13      0.250594   2 C  py               44      0.214627  10 C  pz        
+    39     -0.203571   9 H  s                48      0.186636  10 C  pz        
+    17      0.184035   2 C  py               29      0.176266   6 C  pz        
+    43     -0.150053  10 C  py               33      0.147696   6 C  pz        
+    50     -0.145991  11 H  s                42      0.127356  10 C  px        
 
- Vector   16  Occ=2.000000D+00  E=-1.949008D-01
+ Vector   16  Occ=2.000000D+00  E=-1.949023D-01
               MO Center=  6.9D-01, -1.4D-01, -6.8D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.335459   6 C  pz               18      0.297645   2 C  pz        
-    29      0.282832   6 C  pz               48     -0.273632  10 C  pz        
-    14      0.244488   2 C  pz               39      0.242099   9 H  s         
-    32      0.230049   6 C  py               44     -0.228707  10 C  pz        
-    28      0.204309   6 C  py        
+    33      0.335444   6 C  pz               18      0.297661   2 C  pz        
+    29      0.282823   6 C  pz               48     -0.273631  10 C  pz        
+    14      0.244501   2 C  pz               39      0.242102   9 H  s         
+    32      0.230048   6 C  py               44     -0.228703  10 C  pz        
+    28      0.204313   6 C  py               15     -0.114648   2 C  s         
 
- Vector   17  Occ=0.000000D+00  E= 1.482290D-02
+ Vector   17  Occ=0.000000D+00  E= 1.481058D-02
               MO Center=  1.6D-01,  5.4D-01, -1.1D+00, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.053418   9 H  s                45     -0.681053  10 C  s         
-    48      0.539542  10 C  pz               50      0.289642  11 H  s         
-    44      0.275490  10 C  pz               20      0.232330   3 H  s         
-    38      0.226804   9 H  s                 6     -0.219827   1 C  s         
-    15     -0.169593   2 C  s                18      0.155953   2 C  pz        
+    39      1.053384   9 H  s                45     -0.681103  10 C  s         
+    48      0.539564  10 C  pz               50      0.289660  11 H  s         
+    44      0.275508  10 C  pz               20      0.232265   3 H  s         
+    38      0.226806   9 H  s                 6     -0.219794   1 C  s         
+    15     -0.169564   2 C  s                18      0.155856   2 C  pz        
 
- Vector   18  Occ=0.000000D+00  E= 3.882681D-02
+ Vector   18  Occ=0.000000D+00  E= 3.882836D-02
               MO Center=  4.4D-01, -3.3D-01,  7.3D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.667584   2 C  pz               33     -0.507276   6 C  pz        
-    20      0.391151   3 H  s                14      0.358869   2 C  pz        
-    45      0.312034  10 C  s                32     -0.305626   6 C  py        
-    30      0.258956   6 C  s                29     -0.252578   6 C  pz        
-    50     -0.244295  11 H  s                39      0.222505   9 H  s         
+    18      0.667609   2 C  pz               33     -0.507304   6 C  pz        
+    20      0.391194   3 H  s                14      0.358876   2 C  pz        
+    45      0.311948  10 C  s                32     -0.305620   6 C  py        
+    30      0.258911   6 C  s                29     -0.252581   6 C  pz        
+    50     -0.244259  11 H  s                39      0.222678   9 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.333751D-01
+ Vector   19  Occ=0.000000D+00  E= 1.333755D-01
               MO Center= -1.7D-02, -6.4D-02,  1.8D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.404917   1 C  s                52     -0.918942  12 H  s         
-    24     -0.886270   5 H  s                45      0.702470  10 C  s         
-    22     -0.679254   4 H  s                37     -0.666036   8 H  s         
-    30      0.573069   6 C  s                20     -0.493869   3 H  s         
-    47      0.492293  10 C  py               31      0.466536   6 C  px        
+     6      1.404983   1 C  s                52     -0.918990  12 H  s         
+    24     -0.886234   5 H  s                45      0.702507  10 C  s         
+    22     -0.679350   4 H  s                37     -0.665969   8 H  s         
+    30      0.572963   6 C  s                20     -0.493904   3 H  s         
+    47      0.492316  10 C  py               31      0.466496   6 C  px        
 
- Vector   20  Occ=0.000000D+00  E= 1.628801D-01
+ Vector   20  Occ=0.000000D+00  E= 1.628757D-01
               MO Center= -4.3D-01,  8.4D-01, -4.3D-02, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.201353  11 H  s                22      0.891008   4 H  s         
-    46      0.879676  10 C  px               52     -0.820412  12 H  s         
-     7      0.695774   1 C  px               48     -0.379902  10 C  pz        
-    47     -0.377938  10 C  py               39     -0.355817   9 H  s         
-    37     -0.348382   8 H  s                24     -0.341930   5 H  s         
+    50      1.201271  11 H  s                22      0.891235   4 H  s         
+    46      0.879653  10 C  px               52     -0.820415  12 H  s         
+     7      0.695772   1 C  px               47     -0.377976  10 C  py        
+    48     -0.379856  10 C  pz               39     -0.355806   9 H  s         
+    37     -0.348199   8 H  s                24     -0.342163   5 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.717280D-01
+ Vector   21  Occ=0.000000D+00  E= 1.717286D-01
               MO Center= -1.7D-01, -7.6D-01,  5.5D-01, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.042374   5 H  s                 8      0.960868   1 C  py        
-    35      0.906042   7 H  s                22     -0.859036   4 H  s         
-    37     -0.752441   8 H  s                32      0.601076   6 C  py        
-    33     -0.391159   6 C  pz               52     -0.269733  12 H  s         
-     4      0.260014   1 C  py               47      0.255652  10 C  py        
+    24      1.042298   5 H  s                 8      0.960840   1 C  py        
+    35      0.906059   7 H  s                22     -0.858895   4 H  s         
+    37     -0.752405   8 H  s                32      0.601025   6 C  py        
+    33     -0.391181   6 C  pz               52     -0.269844  12 H  s         
+     4      0.260005   1 C  py               47      0.255456  10 C  py        
 
- Vector   22  Occ=0.000000D+00  E= 1.818922D-01
+ Vector   22  Occ=0.000000D+00  E= 1.818880D-01
               MO Center= -6.7D-01,  2.6D-01, -2.0D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.718403   1 C  s                45     -1.200044  10 C  s         
-    20     -1.039199   3 H  s                50      1.030265  11 H  s         
-    52      0.720733  12 H  s                22     -0.712074   4 H  s         
-    24     -0.549968   5 H  s                47     -0.542244  10 C  py        
-    37      0.321019   8 H  s                30     -0.314542   6 C  s         
+     6      1.718285   1 C  s                45     -1.200117  10 C  s         
+    20     -1.039176   3 H  s                50      1.030357  11 H  s         
+    52      0.720820  12 H  s                22     -0.711903   4 H  s         
+    24     -0.550038   5 H  s                47     -0.542331  10 C  py        
+    37      0.321020   8 H  s                30     -0.314355   6 C  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.041387D-01
+ Vector   23  Occ=0.000000D+00  E= 2.041427D-01
               MO Center=  7.7D-01, -5.6D-02,  1.2D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.500660   6 C  s                45     -1.379006  10 C  s         
-    37     -1.000197   8 H  s                35     -0.949555   7 H  s         
-    52      0.830592  12 H  s                20      0.752723   3 H  s         
-    15      0.647263   2 C  s                50      0.594801  11 H  s         
-     6     -0.551569   1 C  s                 9      0.535467   1 C  pz        
+    30      1.499642   6 C  s                45     -1.378958  10 C  s         
+    37     -0.999689   8 H  s                35     -0.949025   7 H  s         
+    52      0.830412  12 H  s                20      0.753959   3 H  s         
+    15      0.647902   2 C  s                50      0.594780  11 H  s         
+     6     -0.551520   1 C  s                 9      0.536584   1 C  pz        
 
- Vector   24  Occ=0.000000D+00  E= 2.103154D-01
-              MO Center= -6.7D-01, -8.5D-01,  4.7D-02, r^2= 4.9D+00
+ Vector   24  Occ=0.000000D+00  E= 2.103160D-01
+              MO Center= -6.6D-01, -8.5D-01,  4.8D-02, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.296371   3 H  s                 9      1.178645   1 C  pz        
-    30     -1.184244   6 C  s                22     -0.845524   4 H  s         
-    24     -0.808606   5 H  s                37      0.646540   8 H  s         
-    35      0.605249   7 H  s                15      0.473429   2 C  s         
-    18     -0.318607   2 C  pz                5      0.304672   1 C  pz        
+    20      1.295658   3 H  s                30     -1.185663   6 C  s         
+     9      1.178127   1 C  pz               22     -0.845365   4 H  s         
+    24     -0.808510   5 H  s                37      0.647575   8 H  s         
+    35      0.606055   7 H  s                15      0.472775   2 C  s         
+    18     -0.318241   2 C  pz                5      0.304536   1 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.446648D-01
+ Vector   25  Occ=0.000000D+00  E= 2.446662D-01
               MO Center=  2.5D-01, -2.0D-01,  3.6D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35     -1.003424   7 H  s                24      0.934184   5 H  s         
-    52     -0.891316  12 H  s                46      0.853482  10 C  px        
-    50      0.805826  11 H  s                37      0.794772   8 H  s         
-    22     -0.707309   4 H  s                 7     -0.697016   1 C  px        
-    32     -0.633992   6 C  py                6     -0.579373   1 C  s         
+    35     -1.003432   7 H  s                24      0.934219   5 H  s         
+    52     -0.891289  12 H  s                46      0.853489  10 C  px        
+    50      0.805786  11 H  s                37      0.794729   8 H  s         
+    22     -0.707159   4 H  s                 7     -0.697193   1 C  px        
+    32     -0.633967   6 C  py                6     -0.579688   1 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.618996D-01
+ Vector   26  Occ=0.000000D+00  E= 2.618964D-01
               MO Center= -3.6D-01, -2.4D-01,  1.5D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.913203   2 C  s                 6     -1.184504   1 C  s         
-     7     -0.991331   1 C  px               45     -0.900441  10 C  s         
-    47      0.868874  10 C  py               30     -0.787124   6 C  s         
-     8     -0.764412   1 C  py               16     -0.746070   2 C  px        
-    35      0.660496   7 H  s                31      0.536903   6 C  px        
+    15      2.913074   2 C  s                 6     -1.184324   1 C  s         
+     7     -0.991189   1 C  px               45     -0.900514  10 C  s         
+    47      0.868964  10 C  py               30     -0.787229   6 C  s         
+     8     -0.764455   1 C  py               16     -0.746017   2 C  px        
+    35      0.660753   7 H  s                31      0.536845   6 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.580925D-01
-              MO Center=  3.4D-01,  2.0D-01, -3.9D-02, r^2= 4.6D+00
+ Vector   27  Occ=0.000000D+00  E= 3.580908D-01
+              MO Center=  3.4D-01,  2.0D-01, -3.8D-02, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.894199   2 C  py               45     -1.718939  10 C  s         
-    47      1.612423  10 C  py               16      1.591027   2 C  px        
-    32     -1.346346   6 C  py               15      1.275592   2 C  s         
-     7      1.175479   1 C  px                6      1.059373   1 C  s         
-    37      1.043852   8 H  s                35     -0.980324   7 H  s         
+    17      1.894222   2 C  py               45     -1.718849  10 C  s         
+    47      1.612376  10 C  py               16      1.590923   2 C  px        
+    32     -1.346380   6 C  py               15      1.275390   2 C  s         
+     7      1.175483   1 C  px                6      1.059359   1 C  s         
+    37      1.043973   8 H  s                35     -0.980432   7 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.290307D-01
+ Vector   28  Occ=0.000000D+00  E= 4.290390D-01
               MO Center=  9.9D-01, -4.8D-01,  2.8D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.774176   6 C  s                16     -2.452619   2 C  px        
-    31     -2.450566   6 C  px               15     -1.956261   2 C  s         
-    17      1.741729   2 C  py               32      1.059830   6 C  py        
-    46      0.867716  10 C  px                8     -0.853598   1 C  py        
-    18     -0.845930   2 C  pz               47      0.781566  10 C  py        
+    30      2.774307   6 C  s                16     -2.452709   2 C  px        
+    31     -2.450631   6 C  px               15     -1.956530   2 C  s         
+    17      1.741622   2 C  py               32      1.059880   6 C  py        
+    46      0.867698  10 C  px                8     -0.853592   1 C  py        
+    18     -0.845932   2 C  pz               47      0.781459  10 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.456032D-01
+ Vector   29  Occ=0.000000D+00  E= 6.456006D-01
               MO Center= -5.0D-01,  5.3D-02, -9.1D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.585435   1 C  py               46     -0.505422  10 C  px        
-     4     -0.461522   1 C  py               42      0.415037  10 C  px        
-    23      0.384246   5 H  s                47     -0.376879  10 C  py        
-     9     -0.347989   1 C  pz               43      0.333727  10 C  py        
-    27     -0.314545   6 C  px               21     -0.296109   4 H  s         
+     8      0.585422   1 C  py               46     -0.505434  10 C  px        
+     4     -0.461532   1 C  py               42      0.415061  10 C  px        
+    23      0.384235   5 H  s                47     -0.376862  10 C  py        
+     9     -0.348023   1 C  pz               43      0.333718  10 C  py        
+    27     -0.314515   6 C  px               21     -0.296098   4 H  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.767842D-01
+              MO Center= -3.7D-01, -4.6D-01,  6.0D-03, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.907077   1 C  px                3     -0.656771   1 C  px        
+    16      0.541248   2 C  px               46     -0.519593  10 C  px        
+    32     -0.475493   6 C  py                9     -0.399408   1 C  pz        
+     6      0.346161   1 C  s                47      0.345477  10 C  py        
+    39      0.333886   9 H  s                15     -0.321161   2 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.194394D-01
+              MO Center= -2.9D-01, -2.0D-01,  1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.648524   1 C  py                7      0.637383   1 C  px        
+    16      0.523640   2 C  px                9      0.506020   1 C  pz        
+    15     -0.495092   2 C  s                48      0.448908  10 C  pz        
+    44     -0.430178  10 C  pz                3     -0.411322   1 C  px        
+    14     -0.394694   2 C  pz                4     -0.342789   1 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.389698D-01
+              MO Center=  1.5D-03,  2.9D-01, -1.4D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.754556  10 C  py                9      0.643220   1 C  pz        
+    44      0.518931  10 C  pz               16     -0.481086   2 C  px        
+    48     -0.458504  10 C  pz               43     -0.433625  10 C  py        
+    29     -0.371992   6 C  pz               15      0.351192   2 C  s         
+     5     -0.342634   1 C  pz               33      0.334046   6 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.800813D-01
+              MO Center=  4.1D-01,  2.3D-01, -5.4D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.040513   9 H  s                18      0.995400   2 C  pz        
+    38     -0.669036   9 H  s                 9     -0.617850   1 C  pz        
+    33     -0.512302   6 C  pz               14     -0.446510   2 C  pz        
+    31      0.420376   6 C  px               48      0.369510  10 C  pz        
+     7     -0.363545   1 C  px               51     -0.343246  12 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 7.945703D-01
+              MO Center=  6.2D-01, -2.9D-02,  1.5D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.854313   6 C  pz               47      0.746448  10 C  py        
+    29     -0.727270   6 C  pz               48      0.635448  10 C  pz        
+    18     -0.519907   2 C  pz               44     -0.452645  10 C  pz        
+     9     -0.358398   1 C  pz                8     -0.330930   1 C  py        
+    43     -0.324468  10 C  py               15      0.302572   2 C  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.000157D-01
+              MO Center=  3.4D-01,  2.6D-01, -6.1D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.971445   2 C  px               30     -0.835830   6 C  s         
+    48     -0.702529  10 C  pz                9     -0.682012   1 C  pz        
+    18      0.613351   2 C  pz               47     -0.585572  10 C  py        
+    44      0.581362  10 C  pz               17     -0.532999   2 C  py        
+    28     -0.515364   6 C  py               32      0.502657   6 C  py        
+
+ Vector   36  Occ=0.000000D+00  E= 8.572238D-01
+              MO Center=  1.5D-01, -2.1D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.111886   2 C  py               47      0.890990  10 C  py        
+    18     -0.839570   2 C  pz                7      0.652788   1 C  px        
+    13     -0.588297   2 C  py               34      0.488724   7 H  s         
+    14      0.458115   2 C  pz               45     -0.450329  10 C  s         
+     8      0.385084   1 C  py               16      0.366170   2 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.692273D-01
+              MO Center=  7.3D-01, -4.1D-01,  3.3D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.839154   2 C  px                7      0.693286   1 C  px        
+    12     -0.681519   2 C  px               31      0.598308   6 C  px        
+    36     -0.598216   8 H  s                27     -0.436829   6 C  px        
+    34     -0.402823   7 H  s                17      0.364087   2 C  py        
+    33      0.358813   6 C  pz               48     -0.314804  10 C  pz        
+
+ Vector   38  Occ=0.000000D+00  E= 9.081727D-01
+              MO Center= -3.7D-01, -9.6D-02, -1.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.623211   2 C  py                8     -1.306367   1 C  py        
+    30      0.856714   6 C  s                16     -0.734460   2 C  px        
+    45     -0.710374  10 C  s                22      0.695393   4 H  s         
+    50      0.655262  11 H  s                 7      0.612355   1 C  px        
+    48     -0.598832  10 C  pz               39     -0.546589   9 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.730803D-01
+              MO Center=  3.4D-01,  3.1D-01, -2.9D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.400305   2 C  px               46     -1.155324  10 C  px        
+    52      0.888375  12 H  s                30     -0.849022   6 C  s         
+     6      0.753492   1 C  s                32     -0.652464   6 C  py        
+     8      0.632126   1 C  py               39     -0.627629   9 H  s         
+    37      0.618026   8 H  s                38      0.513357   9 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.953613D-01
+              MO Center= -4.8D-01, -1.9D-01, -1.1D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.136510   1 C  pz               46     -1.042689  10 C  px        
+    17      0.959702   2 C  py               24     -0.905326   5 H  s         
+     8     -0.866757   1 C  py               45     -0.801047  10 C  s         
+    20      0.759013   3 H  s                 7      0.664032   1 C  px        
+    52      0.633486  12 H  s                18     -0.605779   2 C  pz        
+
+ Vector   41  Occ=0.000000D+00  E= 1.029037D+00
+              MO Center= -2.3D-01,  3.1D-01, -3.1D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      0.997279  11 H  s                46      0.882326  10 C  px        
+    32      0.824209   6 C  py               16     -0.711841   2 C  px        
+    20      0.645686   3 H  s                18     -0.632875   2 C  pz        
+    49     -0.635434  11 H  s                17     -0.594338   2 C  py        
+     6     -0.560771   1 C  s                35      0.544084   7 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.062954D+00
+              MO Center= -4.2D-01, -4.4D-01,  1.6D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.100116   4 H  s                32      1.070789   6 C  py        
+    35      0.919563   7 H  s                37     -0.879324   8 H  s         
+    20     -0.771032   3 H  s                 8     -0.715450   1 C  py        
+    46     -0.657387  10 C  px               31      0.622689   6 C  px        
+    50     -0.603282  11 H  s                21     -0.592375   4 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.081459D+00
+              MO Center=  3.0D-01, -4.6D-01,  4.2D-02, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      1.092800   8 H  s                35     -0.851143   7 H  s         
+    20     -0.824842   3 H  s                31     -0.702135   6 C  px        
+    32     -0.687619   6 C  py               33      0.605290   6 C  pz        
+    52     -0.571544  12 H  s                19      0.540134   3 H  s         
+    36     -0.506216   8 H  s                21     -0.494505   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.092468D+00
+              MO Center= -8.3D-01, -7.4D-01,  2.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.927424   5 H  s                24     -0.790015   5 H  s         
+    46      0.699135  10 C  px               32     -0.622270   6 C  py        
+    21     -0.559595   4 H  s                31     -0.462261   6 C  px        
+    22      0.431848   4 H  s                17     -0.396096   2 C  py        
+    45      0.377722  10 C  s                20      0.313333   3 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.134967D+00
+              MO Center= -4.4D-01,  4.6D-01, -6.9D-02, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.442931   2 C  py               47      1.218633  10 C  py        
+    52     -0.919804  12 H  s                50     -0.814233  11 H  s         
+    24      0.702312   5 H  s                49      0.647966  11 H  s         
+    30      0.553420   6 C  s                46      0.555083  10 C  px        
+     7      0.531007   1 C  px               16     -0.488424   2 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.140598D+00
+              MO Center=  4.4D-01, -2.5D-01,  2.1D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35     -0.957316   7 H  s                31      0.948877   6 C  px        
+    24      0.811556   5 H  s                37     -0.708776   8 H  s         
+    47     -0.652568  10 C  py               32     -0.639060   6 C  py        
+    51     -0.634402  12 H  s                17     -0.606749   2 C  py        
+    52      0.556095  12 H  s                33      0.525362   6 C  pz        
+
+ Vector   47  Occ=0.000000D+00  E= 1.201644D+00
+              MO Center=  2.5D-01,  3.3D-01, -1.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      3.160565   2 C  px               30     -1.929100   6 C  s         
+    31      1.200243   6 C  px               46     -1.187082  10 C  px        
+    17     -0.998822   2 C  py                6      0.951809   1 C  s         
+    15      0.908101   2 C  s                45      0.834117  10 C  s         
+    18      0.764572   2 C  pz               12     -0.687933   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.468331D+00
+              MO Center=  3.4D-01, -4.6D-01,  9.6D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.167160   2 C  px               17      1.826001   2 C  py        
+    45     -1.828429  10 C  s                30     -1.763697   6 C  s         
+    32     -1.354287   6 C  py               26      0.831762   6 C  s         
+    31     -0.832687   6 C  px                7      0.815712   1 C  px        
+    37      0.798363   8 H  s                11      0.716833   2 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.507424D+00
+              MO Center=  8.0D-01, -5.5D-01,  2.6D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.666682   2 C  py               30      2.424282   6 C  s         
+     6      1.660876   1 C  s                45     -1.560100  10 C  s         
+    18     -1.481720   2 C  pz               32     -1.334818   6 C  py        
+    31     -1.164764   6 C  px               26     -1.153945   6 C  s         
+    35     -1.012313   7 H  s                33      0.927649   6 C  pz        
+
+ Vector   50  Occ=0.000000D+00  E= 1.716218D+00
+              MO Center=  2.5D-01,  7.5D-01, -1.6D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      3.731080  10 C  s                15     -2.043146   2 C  s         
+    41     -1.716649  10 C  s                 6      1.568394   1 C  s         
+    30     -0.978365   6 C  s                17     -0.955892   2 C  py        
+    47     -0.686350  10 C  py               52     -0.677265  12 H  s         
+     2     -0.602702   1 C  s                16      0.603462   2 C  px        
+
+ Vector   51  Occ=0.000000D+00  E= 1.847103D+00
+              MO Center=  1.3D-01, -3.0D-01,  1.1D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30     -3.455433   6 C  s                15      3.404980   2 C  s         
+     6      2.846066   1 C  s                16      2.300936   2 C  px        
+    45     -2.192643  10 C  s                11     -1.204598   2 C  s         
+     2     -1.179008   1 C  s                32     -1.139668   6 C  py        
+    26      1.036311   6 C  s                17      0.950864   2 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.061946D+00
+              MO Center= -4.6D-01, -3.3D-01, -7.1D-02, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.161230   1 C  s                15     -3.786938   2 C  s         
+    30      1.597415   6 C  s                 2     -1.485797   1 C  s         
+    11      1.380578   2 C  s                17      1.141394   2 C  py        
+    45     -0.872758  10 C  s                 7      0.848036   1 C  px        
+    16      0.695337   2 C  px               41      0.695567  10 C  s         
 
 
  center of mass
  --------------
- x =   0.12283882 y =  -0.16782213 z =   0.06590702
+ x =   0.12284412 y =  -0.16782661 z =   0.06590255
 
  moments of inertia (a.u.)
  ------------------
-         194.379064566073         -19.419564894192         -11.132120683805
-         -19.419564894192         229.255026639651          55.975672586259
-         -11.132120683805          55.975672586259         348.711779623825
+         194.378986558265         -19.419599695826         -11.133006842620
+         -19.419599695826         229.254836963605          55.975644176844
+         -11.133006842620          55.975644176844         348.710934830317
 
      Multipole analysis of the density
      ---------------------------------
@@ -30680,19 +48397,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.289969     -1.688287     -1.688287      3.086606
-     1   0 1 0      0.120117      2.773949      2.773949     -5.427780
-     1   0 0 1     -0.044405     -0.854138     -0.854138      1.663871
+     1   1 0 0     -0.289827     -1.688284     -1.688284      3.086741
+     1   0 1 0      0.120025      2.773960      2.773960     -5.427895
+     1   0 0 1     -0.044257     -0.854007     -0.854007      1.663758
 
-     2   2 0 0    -19.637906    -72.146524    -72.146524    124.655141
-     2   1 1 0      0.749769     -6.225001     -6.225001     13.199772
-     2   1 0 1     -0.355835     -3.351902     -3.351902      6.347969
-     2   0 2 0    -19.608320    -60.977776    -60.977776    102.347231
-     2   0 1 1      0.191640     17.380993     17.380993    -34.570346
-     2   0 0 2    -21.057467    -24.580179    -24.580179     28.102891
+     2   2 0 0    -19.637497    -72.146160    -72.146160    124.654824
+     2   1 1 0      0.749530     -6.225114     -6.225114     13.199757
+     2   1 0 1     -0.355708     -3.352052     -3.352052      6.348396
+     2   0 2 0    -19.607922    -60.977470    -60.977470    102.347019
+     2   0 1 1      0.191604     17.380900     17.380900    -34.570196
+     2   0 0 2    -21.057597    -24.580298    -24.580298     28.102999
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -30713,28 +48491,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.310043  -1.463242   0.314275   -0.001609  -0.000761  -0.007157
-   2 C       0.235958  -0.170707   0.186043   -0.011211   0.032675  -0.050401
-   3 H      -2.876143  -2.173657  -1.528635    0.001040   0.001048   0.007167
-   4 H      -3.780015  -0.179567   0.949952    0.004245  -0.005176  -0.002668
-   5 H      -2.233017  -3.048596   1.602837   -0.000253   0.006786  -0.004763
-   6 C       2.402203  -1.337889   0.764790   -0.004264  -0.001438  -0.025386
-   7 H       2.414846  -2.946486   1.979340   -0.001573   0.019682   0.004361
-   8 H       4.170281  -0.320056   0.579165   -0.002815   0.000677  -0.000703
-   9 H       0.606970   0.350507  -2.773562    0.026094  -0.085328  -0.002594
-  10 C       0.306164   2.310278  -0.926118   -0.015792   0.020026   0.057941
-  11 H      -1.169457   3.627236  -0.275167    0.006586   0.008790   0.026287
-  12 H       2.147455   3.232191  -0.904001   -0.000448   0.003019  -0.002085
+   1 C      -2.310035  -1.463246   0.314263   -0.001608  -0.000762  -0.007159
+   2 C       0.235977  -0.170734   0.186023   -0.011201   0.032663  -0.050399
+   3 H      -2.876149  -2.173655  -1.528643    0.001041   0.001049   0.007169
+   4 H      -3.780009  -0.179560   0.949957    0.004242  -0.005175  -0.002667
+   5 H      -2.233010  -3.048591   1.602831   -0.000253   0.006786  -0.004762
+   6 C       2.402207  -1.337878   0.764807   -0.004270  -0.001432  -0.025387
+   7 H       2.414836  -2.946470   1.979331   -0.001574   0.019685   0.004362
+   8 H       4.170265  -0.320054   0.579170   -0.002817   0.000675  -0.000703
+   9 H       0.606960   0.350499  -2.773559    0.026093  -0.085321  -0.002590
+  10 C       0.306159   2.310277  -0.926125   -0.015789   0.020021   0.057932
+  11 H      -1.169455   3.627243  -0.275129    0.006584   0.008792   0.026287
+  12 H       2.147457   3.232183  -0.904007   -0.000447   0.003020  -0.002084
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     7
- neb: final energy  -156.25640134739581     
+ neb: final energy  -156.25640020263961     
  neb: running bead                     8
 
                                  NWChem DFT Module
@@ -30744,6 +48522,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -30760,9 +48548,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -30791,7 +48579,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -30803,314 +48591,573 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    202.3
-   Time prior to 1st pass:    202.3
+   Time after variat. SCF:     35.8
+   Time prior to 1st pass:     35.8
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215829
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.942D+05 #integrals = 8.894D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1151002
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3227481544 -2.77D+02  7.46D-04  1.09D-03   202.8
- d= 0,ls=0.0,diis     2   -156.3229654251 -2.17D-04  1.69D-04  2.96D-05   203.1
- d= 0,ls=0.0,diis     3   -156.3229661752 -7.50D-07  8.26D-05  3.14D-05   203.4
- d= 0,ls=0.0,diis     4   -156.3229699433 -3.77D-06  2.67D-05  1.20D-06   203.7
- d= 0,ls=0.0,diis     5   -156.3229700686 -1.25D-07  9.20D-06  4.18D-07   204.0
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3229701229 -5.43D-08  1.71D-06  4.25D-09   204.3
- d= 0,ls=0.0,diis     7   -156.3229701236 -7.58D-10  6.48D-07  2.47D-10   204.6
+ d= 0,ls=0.0,diis     1   -156.3227456622 -2.77D+02  7.46D-04  1.09D-03    35.9
+ d= 0,ls=0.0,diis     2   -156.3229628502 -2.17D-04  1.70D-04  3.01D-05    35.9
+ d= 0,ls=0.0,diis     3   -156.3229635334 -6.83D-07  8.37D-05  3.23D-05    35.9
+ d= 0,ls=0.0,diis     4   -156.3229674178 -3.88D-06  2.69D-05  1.22D-06    36.0
+ d= 0,ls=0.0,diis     5   -156.3229675455 -1.28D-07  9.23D-06  4.24D-07    36.0
 
 
-         Total DFT energy =     -156.322970123635
-      One electron energy =     -447.848782695706
-           Coulomb energy =      195.188576745506
-    Exchange-Corr. energy =      -24.598545811110
- Nuclear repulsion energy =      120.935781637675
+         Total DFT energy =     -156.322967545497
+      One electron energy =     -447.849867661614
+           Coulomb energy =      195.189731393156
+    Exchange-Corr. energy =      -24.598599780448
+ Nuclear repulsion energy =      120.935768503409
 
- Numeric. integr. density =       31.999980425612
+ Numeric. integr. density =       31.999980432237
 
-     Total iterative time =      2.3s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
+ Vector    1  Occ=2.000000D+00  E=-1.012749D+01
+              MO Center=  1.4D-01, -1.1D-01,  1.1D-01, r^2= 4.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.983134   2 C  s                11      0.110915   2 C  s         
+    15     -0.098881   2 C  s                40     -0.071784  10 C  s         
+    30      0.032863   6 C  s                 1     -0.025073   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.012374D+01
+              MO Center=  1.8D-01,  1.2D+00, -5.6D-01, r^2= 4.4D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.983350  10 C  s                41      0.111523  10 C  s         
+    45     -0.089937  10 C  s                10      0.071301   2 C  s         
+     1     -0.026903   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011301D+01
+              MO Center= -1.2D+00, -8.0D-01,  1.7D-01, r^2= 3.4D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.985659   1 C  s                 2      0.112607   1 C  s         
+     6     -0.095483   1 C  s                10      0.026540   2 C  s         
+
  Vector    4  Occ=2.000000D+00  E=-1.008871D+01
               MO Center=  1.3D+00, -7.0D-01,  4.9D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985396   6 C  s         
+    25      0.985396   6 C  s                26      0.106922   6 C  s         
+    30     -0.082416   6 C  s                15      0.025101   2 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.203273D-01
+ Vector    5  Occ=2.000000D+00  E=-8.203285D-01
               MO Center=  1.2D-01, -1.3D-02, -2.8D-02, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.353266   2 C  s                45      0.256328  10 C  s         
-     6      0.202309   1 C  s                30      0.170226   6 C  s         
-    11      0.169168   2 C  s                10     -0.165740   2 C  s         
+    15      0.353267   2 C  s                45      0.256324  10 C  s         
+     6      0.202315   1 C  s                30      0.170221   6 C  s         
+    11      0.169167   2 C  s                10     -0.165740   2 C  s         
+    40     -0.110513  10 C  s                41      0.108876  10 C  s         
+    26      0.103554   6 C  s                25     -0.093391   6 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.966110D-01
+ Vector    6  Occ=2.000000D+00  E=-6.966126D-01
               MO Center= -6.8D-01, -2.6D-01, -1.1D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.544371   1 C  s                45     -0.349221  10 C  s         
-     1     -0.177631   1 C  s                 2      0.167743   1 C  s         
+     6      0.544372   1 C  s                45     -0.349218  10 C  s         
+     1     -0.177630   1 C  s                 2      0.167743   1 C  s         
+    40      0.114711  10 C  s                12     -0.113201   2 C  px        
+    41     -0.108111  10 C  s                23      0.107297   5 H  s         
+    13     -0.103931   2 C  py               19      0.102276   3 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.746298D-01
+ Vector    7  Occ=2.000000D+00  E=-6.746288D-01
               MO Center=  6.0D-01, -1.0D-01,  1.5D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.419902   6 C  s                45     -0.361563  10 C  s         
+    30      0.419900   6 C  s                45     -0.361562  10 C  s         
     26      0.176416   6 C  s                25     -0.169133   6 C  s         
+    12      0.147233   2 C  px                6     -0.144568   1 C  s         
+    13     -0.125135   2 C  py               40      0.118730  10 C  s         
+    41     -0.114987  10 C  s                34      0.104636   7 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.199456D-01
+ Vector    8  Occ=2.000000D+00  E=-5.199451D-01
               MO Center=  3.4D-01,  3.2D-02,  9.5D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.466493   2 C  s                30     -0.256852   6 C  s         
-    45     -0.254091  10 C  s                43     -0.187372  10 C  py        
-     6     -0.181414   1 C  s                27     -0.158654   6 C  px        
+    15      0.466493   2 C  s                30     -0.256849   6 C  s         
+    45     -0.254096  10 C  s                43     -0.187369  10 C  py        
+     6     -0.181417   1 C  s                27     -0.158648   6 C  px        
+     3      0.146408   1 C  px               10     -0.124638   2 C  s         
+    11      0.123360   2 C  s                51     -0.116557  12 H  s         
 
  Vector    9  Occ=2.000000D+00  E=-4.640859D-01
               MO Center= -2.6D-02,  2.5D-01, -1.6D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.190271  10 C  py               49      0.167957  11 H  s         
+    43      0.190268  10 C  py               49      0.167960  11 H  s         
+    14      0.145511   2 C  pz                3      0.131311   1 C  px        
+    47      0.130186  10 C  py               42     -0.127355  10 C  px        
+    50      0.125098  11 H  s                 5      0.122744   1 C  pz        
+    27     -0.121975   6 C  px               19     -0.120275   3 H  s         
 
  Vector   10  Occ=2.000000D+00  E=-4.483646D-01
               MO Center=  3.0D-01, -1.6D-01,  1.6D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.198594   6 C  px               42     -0.193543  10 C  px        
-     4      0.190766   1 C  py               12     -0.188646   2 C  px        
-    30      0.175282   6 C  s         
+    27      0.198598   6 C  px               42     -0.193538  10 C  px        
+     4      0.190771   1 C  py               12     -0.188638   2 C  px        
+    30      0.175291   6 C  s                51     -0.144008  12 H  s         
+    16     -0.141127   2 C  px               46     -0.139917  10 C  px        
+    23     -0.136176   5 H  s                 8      0.132581   1 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.335566D-01
+ Vector   11  Occ=2.000000D+00  E=-4.335579D-01
               MO Center= -3.9D-02, -3.1D-01,  9.8D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.216212   6 C  py               44      0.166386  10 C  pz        
-    21      0.156929   4 H  s         
+    28      0.216214   6 C  py               44      0.166379  10 C  pz        
+    21      0.156931   4 H  s                 3     -0.147276   1 C  px        
+    13      0.141769   2 C  py               32      0.140106   6 C  py        
+    34     -0.140050   7 H  s                22      0.134025   4 H  s         
+    39     -0.129130   9 H  s                 4      0.128347   1 C  py        
 
- Vector   12  Occ=2.000000D+00  E=-3.940829D-01
+ Vector   12  Occ=2.000000D+00  E=-3.940834D-01
               MO Center= -7.1D-01, -3.0D-01, -1.7D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.300604   1 C  pz                9      0.239616   1 C  pz        
-    19     -0.207351   3 H  s                20     -0.189859   3 H  s         
+     5      0.300601   1 C  pz                9      0.239615   1 C  pz        
+    19     -0.207349   3 H  s                20     -0.189861   3 H  s         
+    43     -0.140019  10 C  py               44     -0.127651  10 C  pz        
+    49     -0.127985  11 H  s                47     -0.126994  10 C  py        
+    38      0.116380   9 H  s                48     -0.109218  10 C  pz        
 
- Vector   13  Occ=2.000000D+00  E=-3.709781D-01
+ Vector   13  Occ=2.000000D+00  E=-3.709785D-01
               MO Center= -3.6D-01, -4.4D-01,  2.6D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.242742   1 C  py               23     -0.200104   5 H  s         
-     8      0.197958   1 C  py               24     -0.186808   5 H  s         
-    27     -0.179985   6 C  px               42      0.157837  10 C  px        
-    21      0.155389   4 H  s                22      0.150588   4 H  s         
+     4      0.242744   1 C  py               23     -0.200106   5 H  s         
+     8      0.197960   1 C  py               24     -0.186810   5 H  s         
+    27     -0.179983   6 C  px               42      0.157843  10 C  px        
+    21      0.155381   4 H  s                22      0.150580   4 H  s         
+     3     -0.141785   1 C  px               36     -0.132848   8 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.496013D-01
+ Vector   14  Occ=2.000000D+00  E=-3.496027D-01
               MO Center=  1.2D-01,  1.9D-01, -5.8D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.259021   2 C  px                3      0.248859   1 C  px        
-    42      0.213049  10 C  px               52      0.195845  12 H  s         
-     7      0.193520   1 C  px               27      0.185683   6 C  px        
-    46      0.175088  10 C  px               51      0.172833  12 H  s         
-    16     -0.164080   2 C  px        
+    12     -0.259022   2 C  px                3      0.248860   1 C  px        
+    42      0.213047  10 C  px               52      0.195839  12 H  s         
+     7      0.193521   1 C  px               27      0.185694   6 C  px        
+    46      0.175089  10 C  px               51      0.172830  12 H  s         
+    16     -0.164081   2 C  px               37      0.147735   8 H  s         
 
  Vector   15  Occ=2.000000D+00  E=-3.275106D-01
               MO Center=  3.0D-01,  1.7D-01, -1.1D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.272265   2 C  py               44      0.237173  10 C  pz        
-    17      0.201944   2 C  py               48      0.197269  10 C  pz        
-    39     -0.171355   9 H  s                43     -0.166987  10 C  py        
-    29      0.163877   6 C  pz               35      0.162832   7 H  s         
+    13      0.272263   2 C  py               44      0.237163  10 C  pz        
+    17      0.201944   2 C  py               48      0.197260  10 C  pz        
+    39     -0.171368   9 H  s                43     -0.166993  10 C  py        
+    29      0.163879   6 C  pz               35      0.162831   7 H  s         
+    34      0.144297   7 H  s                33      0.136423   6 C  pz        
 
- Vector   16  Occ=2.000000D+00  E=-2.244192D-01
+ Vector   16  Occ=2.000000D+00  E=-2.244183D-01
               MO Center=  6.5D-01, -3.0D-01,  1.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.316247   6 C  pz               18      0.314340   2 C  pz        
-    14      0.286087   2 C  pz               29      0.282978   6 C  pz        
-    32      0.217997   6 C  py               28      0.203931   6 C  py        
-    39      0.189399   9 H  s                44     -0.161239  10 C  pz        
-    48     -0.159023  10 C  pz        
+    33      0.316245   6 C  pz               18      0.314343   2 C  pz        
+    14      0.286087   2 C  pz               29      0.282976   6 C  pz        
+    32      0.218000   6 C  py               28      0.203935   6 C  py        
+    39      0.189412   9 H  s                44     -0.161232  10 C  pz        
+    48     -0.159016  10 C  pz               20      0.118262   3 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 4.071327D-02
+ Vector   17  Occ=0.000000D+00  E= 4.071222D-02
               MO Center=  4.8D-01, -4.0D-01,  1.4D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.621195   2 C  pz               33     -0.528144   6 C  pz        
-    20      0.400685   3 H  s                14      0.351100   2 C  pz        
-    39      0.334864   9 H  s                32     -0.331188   6 C  py        
-    29     -0.265166   6 C  pz               17      0.230836   2 C  py        
-    50     -0.184717  11 H  s                22     -0.173643   4 H  s         
+    18      0.621196   2 C  pz               33     -0.528144   6 C  pz        
+    20      0.400705   3 H  s                14      0.351099   2 C  pz        
+    39      0.334925   9 H  s                32     -0.331179   6 C  py        
+    29     -0.265165   6 C  pz               17      0.230826   2 C  py        
+    50     -0.184695  11 H  s                22     -0.173640   4 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 8.593226D-02
+ Vector   18  Occ=0.000000D+00  E= 8.592190D-02
               MO Center= -1.1D-01,  6.5D-01, -9.3D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -1.145084  10 C  s                39      1.123217   9 H  s         
-    50      0.615160  11 H  s                48      0.580021  10 C  pz        
-     6     -0.566699   1 C  s                22      0.405306   4 H  s         
-    20      0.395714   3 H  s                30     -0.309142   6 C  s         
-     7      0.295828   1 C  px               15     -0.228951   2 C  s         
+    45     -1.145021  10 C  s                39      1.123270   9 H  s         
+    50      0.615034  11 H  s                48      0.580098  10 C  pz        
+     6     -0.566580   1 C  s                22      0.405244   4 H  s         
+    20      0.395638   3 H  s                30     -0.309096   6 C  s         
+     7      0.295787   1 C  px               15     -0.228895   2 C  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.380695D-01
+ Vector   19  Occ=0.000000D+00  E= 1.380698D-01
               MO Center=  2.9D-01, -1.2D-01,  1.2D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.174349   1 C  s                52     -0.991646  12 H  s         
-    24     -0.985584   5 H  s                37     -0.680712   8 H  s         
-    30      0.588791   6 C  s                46      0.565511  10 C  px        
-    31      0.484831   6 C  px               35     -0.468264   7 H  s         
-    39      0.412291   9 H  s                47      0.376423  10 C  py        
+     6      1.174505   1 C  s                52     -0.991595  12 H  s         
+    24     -0.985606   5 H  s                37     -0.680695   8 H  s         
+    30      0.588812   6 C  s                46      0.565431  10 C  px        
+    31      0.484809   6 C  px               35     -0.468281   7 H  s         
+    39      0.412255   9 H  s                47      0.376461  10 C  py        
 
- Vector   20  Occ=0.000000D+00  E= 1.699687D-01
+ Vector   20  Occ=0.000000D+00  E= 1.699713D-01
               MO Center=  4.8D-01, -2.4D-02,  2.1D-01, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.907222   7 H  s                37     -0.783678   8 H  s         
-    50      0.768615  11 H  s                52     -0.747132  12 H  s         
-    46      0.641807  10 C  px               24      0.627485   5 H  s         
-    32      0.547885   6 C  py               48     -0.479639  10 C  pz        
-     7      0.461852   1 C  px                8      0.433914   1 C  py        
+    35      0.906964   7 H  s                37     -0.783631   8 H  s         
+    50      0.768772  11 H  s                52     -0.747387  12 H  s         
+    46      0.642002  10 C  px               24      0.627243   5 H  s         
+    32      0.547746   6 C  py               48     -0.479687  10 C  pz        
+     7      0.462090   1 C  px                8      0.433613   1 C  py        
 
- Vector   21  Occ=0.000000D+00  E= 1.725378D-01
+ Vector   21  Occ=0.000000D+00  E= 1.725350D-01
               MO Center= -1.0D+00, -1.2D-01,  1.6D-01, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.401174   4 H  s                 6     -0.940418   1 C  s         
-     8     -0.799071   1 C  py               39     -0.618671   9 H  s         
-    24     -0.608038   5 H  s                50      0.503312  11 H  s         
-     7      0.492672   1 C  px               45      0.472068  10 C  s         
-    47     -0.455889  10 C  py               35     -0.435409   7 H  s         
+    22      1.401117   4 H  s                 6     -0.940408   1 C  s         
+     8     -0.799231   1 C  py               39     -0.618376   9 H  s         
+    24     -0.608339   5 H  s                50      0.502915  11 H  s         
+     7      0.492520   1 C  px               45      0.472091  10 C  s         
+    47     -0.455782  10 C  py               35     -0.435827   7 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.835552D-01
+ Vector   22  Occ=0.000000D+00  E= 1.835562D-01
               MO Center= -5.9D-01,  2.7D-01, -2.4D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.529678   1 C  s                50      1.201041  11 H  s         
-    20     -1.048355   3 H  s                45     -1.007503  10 C  s         
-    47     -0.667216  10 C  py               24     -0.615927   5 H  s         
-    52      0.522863  12 H  s                30     -0.428946   6 C  s         
-    48     -0.427470  10 C  pz               37      0.405505   8 H  s         
+     6      1.529553   1 C  s                50      1.201123  11 H  s         
+    20     -1.048422   3 H  s                45     -1.007392  10 C  s         
+    47     -0.667270  10 C  py               24     -0.615867   5 H  s         
+    52      0.522707  12 H  s                30     -0.429029   6 C  s         
+    48     -0.427466  10 C  pz               37      0.405512   8 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.019921D-01
+ Vector   23  Occ=0.000000D+00  E= 2.019958D-01
               MO Center=  1.2D+00, -8.0D-02,  3.9D-01, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.796894   6 C  s                45     -1.266413  10 C  s         
-    37     -1.131984   8 H  s                35     -1.061781   7 H  s         
-    52      0.854749  12 H  s                50      0.562554  11 H  s         
-     6     -0.549822   1 C  s                17      0.358290   2 C  py        
-    31      0.346624   6 C  px               15      0.342578   2 C  s         
+    30      1.796879   6 C  s                45     -1.266517  10 C  s         
+    37     -1.131952   8 H  s                35     -1.061785   7 H  s         
+    52      0.854797  12 H  s                50      0.562615  11 H  s         
+     6     -0.549722   1 C  s                17      0.358303   2 C  py        
+    31      0.346605   6 C  px               15      0.342598   2 C  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.098171D-01
+ Vector   24  Occ=0.000000D+00  E= 2.098131D-01
               MO Center= -1.2D+00, -6.2D-01, -2.3D-01, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.437417   3 H  s                 9      1.254884   1 C  pz        
-    22     -0.919820   4 H  s                24     -0.693907   5 H  s         
-    15      0.552015   2 C  s                45     -0.478364  10 C  s         
-    50      0.471127  11 H  s                30     -0.453703   6 C  s         
-    39     -0.420692   9 H  s                18     -0.366746   2 C  pz        
+    20      1.437246   3 H  s                 9      1.254835   1 C  pz        
+    22     -0.919929   4 H  s                24     -0.693973   5 H  s         
+    15      0.551960   2 C  s                45     -0.478529  10 C  s         
+    50      0.471251  11 H  s                30     -0.453759   6 C  s         
+    39     -0.420638   9 H  s                18     -0.366725   2 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.393475D-01
+ Vector   25  Occ=0.000000D+00  E= 2.393505D-01
               MO Center=  1.5D-01, -2.9D-01,  3.7D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.044760   5 H  s                35     -0.957426   7 H  s         
-    52     -0.878681  12 H  s                46      0.813522  10 C  px        
-    50      0.736904  11 H  s                22     -0.707195   4 H  s         
-    37      0.705959   8 H  s                 7     -0.633569   1 C  px        
-     8      0.631397   1 C  py                6     -0.556703   1 C  s         
+    24      1.044727   5 H  s                35     -0.957447   7 H  s         
+    52     -0.878701  12 H  s                46      0.813553  10 C  px        
+    50      0.736955  11 H  s                22     -0.707169   4 H  s         
+    37      0.705976   8 H  s                 7     -0.633563   1 C  px        
+     8      0.631370   1 C  py                6     -0.556695   1 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.629527D-01
+ Vector   26  Occ=0.000000D+00  E= 2.629531D-01
               MO Center= -3.5D-01, -1.5D-01,  3.1D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.944001   2 C  s                 6     -1.144158   1 C  s         
-     7     -1.016738   1 C  px               45     -1.009605  10 C  s         
-    47      0.969787  10 C  py               30     -0.754759   6 C  s         
-    16     -0.709154   2 C  px                8     -0.694922   1 C  py        
-    35      0.457935   7 H  s                31      0.453024   6 C  px        
+    15      2.944027   2 C  s                 6     -1.144157   1 C  s         
+     7     -1.016734   1 C  px               45     -1.009602  10 C  s         
+    47      0.969768  10 C  py               30     -0.754808   6 C  s         
+    16     -0.709148   2 C  px                8     -0.694934   1 C  py        
+    35      0.457950   7 H  s                31      0.453017   6 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.500602D-01
+ Vector   27  Occ=0.000000D+00  E= 3.500629D-01
               MO Center=  3.3D-01,  5.6D-02, -1.2D-02, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.864572   2 C  py               45     -1.597942  10 C  s         
-    16      1.483728   2 C  px               47      1.422734  10 C  py        
-    32     -1.295538   6 C  py                7      1.210278   1 C  px        
-     6      1.129808   1 C  s                37      1.115864   8 H  s         
-    35     -1.059021   7 H  s                15      0.781011   2 C  s         
+    17      1.864592   2 C  py               45     -1.597909  10 C  s         
+    16      1.483733   2 C  px               47      1.422747  10 C  py        
+    32     -1.295540   6 C  py                7      1.210309   1 C  px        
+     6      1.129833   1 C  s                37      1.115864   8 H  s         
+    35     -1.059043   7 H  s                15      0.780951   2 C  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.345211D-01
+ Vector   28  Occ=0.000000D+00  E= 4.345242D-01
               MO Center=  1.0D+00, -5.5D-01,  3.8D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.910369   6 C  s                16     -2.563479   2 C  px        
-    31     -2.495820   6 C  px               15     -2.244038   2 C  s         
-    17      1.526973   2 C  py               32      1.141841   6 C  py        
-    18     -0.990343   2 C  pz                8     -0.857804   1 C  py        
-    46      0.849956  10 C  px               33     -0.820342   6 C  pz        
+    30      2.910332   6 C  s                16     -2.563469   2 C  px        
+    31     -2.495796   6 C  px               15     -2.243993   2 C  s         
+    17      1.526968   2 C  py               32      1.141837   6 C  py        
+    18     -0.990354   2 C  pz                8     -0.857816   1 C  py        
+    46      0.849969  10 C  px               33     -0.820370   6 C  pz        
 
- Vector   29  Occ=0.000000D+00  E= 6.466796D-01
+ Vector   29  Occ=0.000000D+00  E= 6.466779D-01
               MO Center= -5.2D-01,  1.2D-01, -1.7D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.595190   1 C  py               46     -0.545266  10 C  px        
-     4     -0.465158   1 C  py               42      0.453410  10 C  px        
-    47     -0.431129  10 C  py                9     -0.380026   1 C  pz        
-    23      0.373711   5 H  s                15     -0.365132   2 C  s         
-    51      0.323190  12 H  s                43      0.300760  10 C  py        
+     8      0.595206   1 C  py               46     -0.545293  10 C  px        
+     4     -0.465165   1 C  py               42      0.453419  10 C  px        
+    47     -0.431088  10 C  py                9     -0.380024   1 C  pz        
+    23      0.373707   5 H  s                15     -0.365125   2 C  s         
+    51      0.323195  12 H  s                43      0.300744  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.831768D-01
+              MO Center= -3.5D-01, -5.2D-01,  9.0D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.973400   1 C  px                3     -0.683072   1 C  px        
+    16      0.625711   2 C  px               32     -0.481551   6 C  py        
+    46     -0.472801  10 C  px                6      0.361734   1 C  s         
+    31     -0.355801   6 C  px               15     -0.339863   2 C  s         
+    27      0.315504   6 C  px               34     -0.280505   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.214790D-01
+              MO Center= -1.0D-01, -5.1D-01,  3.5D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.625036   1 C  py                9      0.624153   1 C  pz        
+    14     -0.437281   2 C  pz               33      0.438546   6 C  pz        
+     7      0.416027   1 C  px               29     -0.405725   6 C  pz        
+    16      0.386006   2 C  px                5     -0.368580   1 C  pz        
+    19      0.366557   3 H  s                28     -0.363660   6 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.260278D-01
+              MO Center=  3.0D-01,  4.5D-01, -2.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.990270  10 C  py               16     -0.722077   2 C  px        
+    43     -0.557133  10 C  py               15      0.508002   2 C  s         
+    30      0.499548   6 C  s                17      0.486618   2 C  py        
+    44      0.481445  10 C  pz               48     -0.433501  10 C  pz        
+     9      0.430652   1 C  pz               29     -0.423516   6 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.764318D-01
+              MO Center=  3.0D-01,  2.4D-01, -1.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.822545   2 C  pz               48     -0.822627  10 C  pz        
+    47     -0.794817  10 C  py               33     -0.696079   6 C  pz        
+    44      0.622051  10 C  pz               29      0.545451   6 C  pz        
+     8      0.496453   1 C  py               30     -0.459271   6 C  s         
+    17     -0.423382   2 C  py               45      0.379594  10 C  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.059985D-01
+              MO Center=  1.5D-01, -9.8D-02,  5.9D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.031869   2 C  px               30     -0.939047   6 C  s         
+     9     -0.922293   1 C  pz               18      0.695202   2 C  pz        
+    17     -0.595143   2 C  py               32      0.580602   6 C  py        
+    28     -0.544092   6 C  py               45      0.515027  10 C  s         
+    46     -0.460116  10 C  px                6      0.443696   1 C  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.286616D-01
+              MO Center=  4.3D-01,  5.4D-01, -1.8D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.711745  10 C  py               17      0.643206   2 C  py        
+    39      0.601085   9 H  s                13     -0.547673   2 C  py        
+    33     -0.520328   6 C  pz               18      0.461548   2 C  pz        
+    49     -0.438483  11 H  s                48      0.435830  10 C  pz        
+     9     -0.420272   1 C  pz               51     -0.374564  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.616978D-01
+              MO Center=  8.0D-01, -6.5D-01,  5.3D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.840406   2 C  pz               17     -0.710497   2 C  py        
+    47     -0.683487  10 C  py               34     -0.674543   7 H  s         
+    31      0.504860   6 C  px               36     -0.506606   8 H  s         
+    14     -0.482355   2 C  pz               13      0.395466   2 C  py        
+    45      0.384985  10 C  s                 9     -0.338591   1 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.686770D-01
+              MO Center=  6.0D-02, -2.9D-01,  2.3D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.798710   1 C  px               16      0.768048   2 C  px        
+    18     -0.706908   2 C  pz               12     -0.638089   2 C  px        
+    17      0.548930   2 C  py               48     -0.489880  10 C  pz        
+     8      0.450164   1 C  py               39     -0.435671   9 H  s         
+    36     -0.433200   8 H  s                33      0.399474   6 C  pz        
+
+ Vector   38  Occ=0.000000D+00  E= 9.185036D-01
+              MO Center= -2.8D-01, -1.2D-01, -2.3D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.468786   2 C  py                8     -1.202114   1 C  py        
+    48     -0.954555  10 C  pz               30      0.766156   6 C  s         
+    16     -0.756832   2 C  px                7      0.719924   1 C  px        
+    39     -0.711937   9 H  s                22      0.701484   4 H  s         
+    50      0.618415  11 H  s                47     -0.607781  10 C  py        
+
+ Vector   39  Occ=0.000000D+00  E= 9.821901D-01
+              MO Center=  5.6D-01,  5.3D-01, -3.5D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.513030  10 C  px               16     -1.214863   2 C  px        
+    52     -1.106800  12 H  s                 6     -0.869006   1 C  s         
+    37     -0.824079   8 H  s                32      0.792378   6 C  py        
+    17     -0.721247   2 C  py               42     -0.713080  10 C  px        
+    50      0.712114  11 H  s                31      0.590428   6 C  px        
+
+ Vector   40  Occ=0.000000D+00  E= 9.957878D-01
+              MO Center= -7.0D-01, -4.1D-01, -2.5D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.030948   1 C  pz                8     -0.868195   1 C  py        
+    20      0.821916   3 H  s                24     -0.790001   5 H  s         
+    30      0.775904   6 C  s                18     -0.738037   2 C  pz        
+    16     -0.653713   2 C  px               45     -0.553910  10 C  s         
+     7      0.547490   1 C  px               19     -0.540836   3 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.021339D+00
+              MO Center= -3.2D-01,  5.7D-01, -1.2D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      0.924480  11 H  s                46      0.758958  10 C  px        
+    49     -0.761950  11 H  s                39     -0.627269   9 H  s         
+    18     -0.582425   2 C  pz               24      0.503356   5 H  s         
+     8      0.483793   1 C  py               17     -0.467061   2 C  py        
+    42     -0.393492  10 C  px               21     -0.388083   4 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.062376D+00
+              MO Center=  2.3D-01, -3.3D-01,  3.0D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.168146   6 C  py               37     -1.127755   8 H  s         
+    35      1.072877   7 H  s                22      0.932736   4 H  s         
+    31      0.796650   6 C  px               46     -0.760498  10 C  px        
+    50     -0.687273  11 H  s                 8     -0.681713   1 C  py        
+    52      0.593100  12 H  s                28     -0.576493   6 C  py        
+
+ Vector   43  Occ=0.000000D+00  E= 1.077297D+00
+              MO Center= -3.4D-01, -4.7D-01, -3.0D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.083121   3 H  s                39     -0.728495   9 H  s         
+    19     -0.720956   3 H  s                37     -0.716316   8 H  s         
+    35      0.689890   7 H  s                22     -0.661011   4 H  s         
+    16     -0.539256   2 C  px               32      0.532501   6 C  py        
+    21      0.466930   4 H  s                33     -0.465284   6 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.088592D+00
+              MO Center= -7.9D-01, -5.6D-01,  2.6D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.876643   5 H  s                46      0.759343  10 C  px        
+    24     -0.691519   5 H  s                21     -0.588134   4 H  s         
+    31     -0.577844   6 C  px               32     -0.574063   6 C  py        
+    22      0.522351   4 H  s                37      0.390848   8 H  s         
+    49      0.363185  11 H  s                51     -0.360208  12 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.130008D+00
+              MO Center= -9.3D-01, -2.3D-01,  1.6D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.099216   5 H  s                17      0.898634   2 C  py        
+    46      0.750825  10 C  px               47      0.714974  10 C  py        
+     6     -0.685446   1 C  s                30      0.676717   6 C  s         
+    23     -0.650574   5 H  s                49      0.651500  11 H  s         
+    16     -0.624785   2 C  px                9     -0.589924   1 C  pz        
+
+ Vector   46  Occ=0.000000D+00  E= 1.140700D+00
+              MO Center=  1.0D+00,  2.2D-01,  5.4D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31     -1.086503   6 C  px               47      1.064862  10 C  py        
+    17      0.999778   2 C  py               35      0.974887   7 H  s         
+    52     -0.961865  12 H  s                37      0.792024   8 H  s         
+    16     -0.782889   2 C  px               32      0.714873   6 C  py        
+    51      0.699126  12 H  s                33     -0.644653   6 C  pz        
+
+ Vector   47  Occ=0.000000D+00  E= 1.193940D+00
+              MO Center=  1.2D-01,  2.6D-01, -2.3D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.871249   2 C  px               30     -1.799206   6 C  s         
+    31      1.135007   6 C  px               45      1.008527  10 C  s         
+    17     -0.972934   2 C  py               18      0.801887   2 C  pz        
+    15      0.791940   2 C  s                46     -0.723223  10 C  px        
+     6      0.689845   1 C  s                 8      0.682143   1 C  py        
+
+ Vector   48  Occ=0.000000D+00  E= 1.451119D+00
+              MO Center=  4.6D-01, -4.4D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.543383   6 C  s                16     -1.342096   2 C  px        
+    26     -1.274761   6 C  s                11     -0.888990   2 C  s         
+    15      0.751450   2 C  s                37     -0.724172   8 H  s         
+     2     -0.635306   1 C  s                45      0.618479  10 C  s         
+     7     -0.575888   1 C  px               35     -0.553026   7 H  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.491674D+00
+              MO Center=  7.4D-01, -4.9D-01,  2.7D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.289093   2 C  py               45     -2.142967  10 C  s         
+    32     -2.105861   6 C  py               16      1.949299   2 C  px        
+     6      1.559493   1 C  s                18     -1.466540   2 C  pz        
+    31     -1.445682   6 C  px               33      1.065341   6 C  pz        
+    35     -0.870742   7 H  s                30      0.713051   6 C  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.771366D+00
+              MO Center=  1.9D-01, -4.1D-02, -2.3D-04, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.727930   1 C  s                30     -2.534172   6 C  s         
+    45      2.321324  10 C  s                16      1.476415   2 C  px        
+    41     -1.233011  10 C  s                 2     -1.166769   1 C  s         
+    26      1.035126   6 C  s                32     -0.745483   6 C  py        
+    24     -0.501847   5 H  s                31      0.502087   6 C  px        
+
+ Vector   51  Occ=0.000000D+00  E= 1.840573D+00
+              MO Center=  4.3D-01,  1.8D-01,  8.1D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.051587   2 C  s                30     -3.254526   6 C  s         
+    45     -3.114819  10 C  s                11     -1.649390   2 C  s         
+    16      1.431462   2 C  px               41      1.063437  10 C  s         
+    26      0.797806   6 C  s                31      0.764065   6 C  px        
+    32     -0.673789   6 C  py               47      0.663808  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.050823D+00
+              MO Center= -6.4D-01, -1.8D-01, -9.9D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.591738   1 C  s                45     -2.673256  10 C  s         
+    15     -1.982967   2 C  s                17      1.868734   2 C  py        
+     2     -1.631414   1 C  s                16      1.404199   2 C  px        
+    41      1.160153  10 C  s                 7      0.896982   1 C  px        
+    30      0.789123   6 C  s                11      0.773673   2 C  s         
 
 
  center of mass
  --------------
- x =   0.14002376 y =  -0.20198822 z =   0.07789043
+ x =   0.14002702 y =  -0.20198494 z =   0.07789350
 
  moments of inertia (a.u.)
  ------------------
-         199.574242672840         -21.670755371174         -16.084315528349
-         -21.670755371174         236.314848047962          64.535971307991
-         -16.084315528349          64.535971307991         342.813727267357
+         199.574948942113         -21.670400011677         -16.084695675378
+         -21.670400011677         236.313812963306          64.535746470166
+         -16.084695675378          64.535746470166         342.813847403557
 
      Multipole analysis of the density
      ---------------------------------
@@ -31119,72 +49166,18 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.205678     -1.865260     -1.865260      3.524841
-     1   0 1 0      0.078058      3.188556      3.188556     -6.299055
-     1   0 0 1     -0.047669     -1.008566     -1.008566      1.969462
+     1   1 0 0     -0.205672     -1.865298     -1.865298      3.524925
+     1   0 1 0      0.078125      3.188548      3.188548     -6.298971
+     1   0 0 1     -0.047564     -1.008552     -1.008552      1.969540
 
-     2   2 0 0    -19.368171    -71.408201    -71.408201    123.448231
-     2   1 1 0      0.576159     -6.886780     -6.886780     14.349719
-     2   1 0 1     -0.181724     -4.865359     -4.865359      9.548994
-     2   0 2 0    -19.512908    -60.208162    -60.208162    100.903416
-     2   0 1 1     -0.052434     20.135565     20.135565    -40.323564
-     2   0 0 2    -20.805591    -27.231613    -27.231613     33.657634
+     2   2 0 0    -19.368134    -71.407963    -71.407963    123.447792
+     2   1 1 0      0.576139     -6.886710     -6.886710     14.349560
+     2   1 0 1     -0.181703     -4.865483     -4.865483      9.549264
+     2   0 2 0    -19.512612    -60.208211    -60.208211    100.903811
+     2   0 1 1     -0.052500     20.135471     20.135471    -40.323442
+     2   0 0 2    -20.805810    -27.231724    -27.231724     33.657638
 
 
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.282161  -1.508215   0.327816   -0.001627  -0.001051  -0.006016
-   2 C       0.266218  -0.223607   0.214858   -0.006516   0.017681  -0.042667
-   3 H      -2.896227  -2.132777  -1.538381   -0.000026   0.000164   0.005682
-   4 H      -3.726339  -0.230854   1.045367    0.003719  -0.003915  -0.002318
-   5 H      -2.200959  -3.150210   1.550510    0.000155   0.005878  -0.003545
-   6 C       2.402688  -1.324402   0.931889   -0.003928  -0.001782  -0.018290
-   7 H       2.392045  -2.984478   2.088820   -0.002267   0.015563   0.003177
-   8 H       4.187281  -0.335751   0.754232   -0.002269   0.000285  -0.000631
-   9 H       0.335707   0.842001  -2.929990    0.019386  -0.071060  -0.004038
-  10 C       0.335183   2.220411  -1.074455   -0.011310   0.025627   0.046342
-  11 H      -1.087578   3.574133  -0.357490    0.004738   0.009576   0.024578
-  12 H       2.189345   3.133763  -1.044258   -0.000055   0.003035  -0.002273
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
- neb: finished bead                     8
- neb: final energy  -156.32297012363506     
- neb: running bead                     9
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
             General Information
             -------------------
           SCF calculation type: DFT
@@ -31199,9 +49192,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -31230,7 +49223,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -31242,337 +49235,11 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    205.2
-   Time prior to 1st pass:    205.2
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215829
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.932D+05 #integrals = 8.865D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1151002
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3613081282 -2.77D+02  3.26D-04  2.34D-04   206.0
- d= 0,ls=0.0,diis     2   -156.3613488215 -4.07D-05  7.35D-05  6.13D-06   206.3
- d= 0,ls=0.0,diis     3   -156.3613486871  1.34D-07  4.24D-05  8.38D-06   206.7
- d= 0,ls=0.0,diis     4   -156.3613496964 -1.01D-06  1.28D-05  4.15D-07   207.0
- d= 0,ls=0.0,diis     5   -156.3613497474 -5.10D-08  3.44D-06  6.30D-08   207.2
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3613497555 -8.08D-09  5.56D-07  3.83D-10   207.5
- d= 0,ls=0.0,diis     7   -156.3613497555 -6.58D-11  2.10D-07  3.44D-11   207.8
-
-
-         Total DFT energy =     -156.361349755533
-      One electron energy =     -446.555032787944
-           Coulomb energy =      194.556827271941
-    Exchange-Corr. energy =      -24.610339526389
- Nuclear repulsion energy =      120.247195286859
-
- Numeric. integr. density =       32.000009464540
-
-     Total iterative time =      2.6s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009582D+01
-              MO Center=  1.3D+00, -6.9D-01,  5.8D-01, r^2= 3.0D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985253   6 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.102356D-01
-              MO Center=  1.2D-01, -7.8D-02,  1.5D-02, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.333716   2 C  s                45      0.255502  10 C  s         
-     6      0.221587   1 C  s                30      0.189198   6 C  s         
-    11      0.171058   2 C  s                10     -0.163173   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.931131D-01
-              MO Center= -5.8D-01, -1.1D-01, -1.1D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.512111   1 C  s                45     -0.410643  10 C  s         
-     1     -0.166754   1 C  s                 2      0.157315   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.776293D-01
-              MO Center=  5.1D-01, -1.7D-01,  1.6D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.417449   6 C  s                45     -0.335882  10 C  s         
-     6     -0.216877   1 C  s                26      0.175681   6 C  s         
-    25     -0.167225   6 C  s                12      0.154018   2 C  px        
-
- Vector    8  Occ=2.000000D+00  E=-5.180856D-01
-              MO Center=  4.2D-01, -2.1D-01,  2.0D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.469131   2 C  s                30     -0.270172   6 C  s         
-    45     -0.215332  10 C  s                 6     -0.183883   1 C  s         
-    27     -0.177773   6 C  px               43     -0.152592  10 C  py        
-
- Vector    9  Occ=2.000000D+00  E=-4.524465D-01
-              MO Center=  1.8D-01,  4.1D-02,  3.2D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.194897  10 C  py               49      0.158858  11 H  s         
-    28     -0.155114   6 C  py        
-
- Vector   10  Occ=2.000000D+00  E=-4.461991D-01
-              MO Center=  3.0D-01, -1.7D-01,  1.2D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.204684   2 C  px               42      0.196122  10 C  px        
-     4     -0.171649   1 C  py               27     -0.168911   6 C  px        
-
- Vector   11  Occ=2.000000D+00  E=-4.391589D-01
-              MO Center= -1.6D-01,  6.1D-02, -1.5D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.231319  10 C  pz               38     -0.161821   9 H  s         
-    48      0.161454  10 C  pz                4      0.154478   1 C  py        
-    13      0.152219   2 C  py        
-
- Vector   12  Occ=2.000000D+00  E=-3.923518D-01
-              MO Center= -8.9D-01, -1.5D-01, -2.4D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.295443   1 C  pz                9      0.234759   1 C  pz        
-    19     -0.203176   3 H  s                20     -0.186067   3 H  s         
-    44     -0.160298  10 C  pz        
-
- Vector   13  Occ=2.000000D+00  E=-3.695634D-01
-              MO Center= -3.7D-01, -5.3D-01,  2.6D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.227742   1 C  py               23     -0.205463   5 H  s         
-    24     -0.193499   5 H  s                 8      0.185881   1 C  py        
-    27     -0.182364   6 C  px                3     -0.151564   1 C  px        
-    42      0.150837  10 C  px        
-
- Vector   14  Occ=2.000000D+00  E=-3.532924D-01
-              MO Center=  1.3D-01,  4.8D-01, -2.6D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.260543  10 C  px               12      0.249490   2 C  px        
-    46     -0.218236  10 C  px                3     -0.211123   1 C  px        
-    52     -0.193512  12 H  s                51     -0.185892  12 H  s         
-    27     -0.170668   6 C  px                7     -0.164066   1 C  px        
-    16      0.154543   2 C  px        
-
- Vector   15  Occ=2.000000D+00  E=-3.329032D-01
-              MO Center=  3.8D-01, -1.4D-01,  1.0D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.264731   2 C  py               43     -0.205651  10 C  py        
-    44      0.198993  10 C  pz               17      0.187829   2 C  py        
-    35      0.178580   7 H  s                28     -0.161835   6 C  py        
-    34      0.161319   7 H  s                48      0.156141  10 C  pz        
-    47     -0.151894  10 C  py        
-
- Vector   16  Occ=2.000000D+00  E=-2.380730D-01
-              MO Center=  6.1D-01, -3.8D-01,  2.4D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.317312   6 C  pz               18      0.292079   2 C  pz        
-    29      0.289622   6 C  pz               14      0.283630   2 C  pz        
-    32      0.202953   6 C  py               28      0.192313   6 C  py        
-
- Vector   17  Occ=0.000000D+00  E= 4.012908D-02
-              MO Center=  5.2D-01, -3.8D-01,  2.3D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.569158   2 C  pz               33     -0.535164   6 C  pz        
-    32     -0.344180   6 C  py               14      0.335265   2 C  pz        
-    20      0.331911   3 H  s                29     -0.281597   6 C  pz        
-    17      0.276938   2 C  py               39      0.261064   9 H  s         
-    50     -0.229207  11 H  s                22     -0.225006   4 H  s         
-
- Vector   18  Occ=0.000000D+00  E= 1.153928D-01
-              MO Center= -2.9D-01,  2.3D-01, -3.8D-01, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.293399  10 C  s                 6      1.143892   1 C  s         
-    39     -0.835228   9 H  s                50     -0.671212  11 H  s         
-    20     -0.646102   3 H  s                22     -0.635640   4 H  s         
-    30      0.571584   6 C  s                52     -0.549511  12 H  s         
-    24     -0.525829   5 H  s                37     -0.452654   8 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.495286D-01
-              MO Center=  1.9D-01,  1.4D-01, -1.4D-01, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.913776  12 H  s                24      0.905789   5 H  s         
-    46     -0.777451  10 C  px               39     -0.731480   9 H  s         
-    37      0.564516   8 H  s                50     -0.541151  11 H  s         
-    30     -0.450974   6 C  s                 8      0.443933   1 C  py        
-    31     -0.440299   6 C  px               35      0.424585   7 H  s         
-
- Vector   20  Occ=0.000000D+00  E= 1.694602D-01
-              MO Center=  4.8D-01, -5.4D-01,  4.8D-01, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.014430   7 H  s                37     -0.909402   8 H  s         
-    24      0.735737   5 H  s                 8      0.676742   1 C  py        
-    32      0.661975   6 C  py               52     -0.497799  12 H  s         
-    22     -0.495127   4 H  s                31      0.396150   6 C  px        
-    50      0.382945  11 H  s                46      0.379221  10 C  px        
-
- Vector   21  Occ=0.000000D+00  E= 1.813370D-01
-              MO Center= -8.2D-01,  8.0D-02, -2.7D-01, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.750183   1 C  s                45     -1.323093  10 C  s         
-    22     -1.161870   4 H  s                39      0.830296   9 H  s         
-    20     -0.805738   3 H  s                52      0.767488  12 H  s         
-    24     -0.496978   5 H  s                 7     -0.473261   1 C  px        
-    48      0.360040  10 C  pz               50      0.307199  11 H  s         
-
- Vector   22  Occ=0.000000D+00  E= 1.894436D-01
-              MO Center= -4.1D-01,  3.4D-01, -3.4D-01, r^2= 5.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.197128  11 H  s                39     -0.816584   9 H  s         
-    20     -0.785310   3 H  s                48     -0.747413  10 C  pz        
-    47     -0.709557  10 C  py                6      0.645617   1 C  s         
-    30     -0.648787   6 C  s                 8     -0.515930   1 C  py        
-    22      0.515922   4 H  s                24     -0.513676   5 H  s         
-
- Vector   23  Occ=0.000000D+00  E= 1.988654D-01
-              MO Center=  1.0D+00, -1.8D-01,  4.6D-01, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.754634   6 C  s                45     -1.076058  10 C  s         
-    37     -1.058375   8 H  s                35     -1.031296   7 H  s         
-    52      0.783018  12 H  s                 6     -0.590330   1 C  s         
-    50      0.569840  11 H  s                24      0.458622   5 H  s         
-    22      0.377571   4 H  s                16     -0.363713   2 C  px        
-
- Vector   24  Occ=0.000000D+00  E= 2.088893D-01
-              MO Center= -1.1D+00, -1.9D-01, -4.2D-01, r^2= 4.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.332219   3 H  s                 9      1.094305   1 C  pz        
-    22     -0.927090   4 H  s                39     -0.761836   9 H  s         
-    50      0.755714  11 H  s                48     -0.617355  10 C  pz        
-    15      0.409031   2 C  s                24     -0.375848   5 H  s         
-    45     -0.363359  10 C  s                47     -0.330488  10 C  py        
-
- Vector   25  Occ=0.000000D+00  E= 2.359292D-01
-              MO Center=  1.7D-01, -2.7D-01,  3.1D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.105827   5 H  s                52     -0.963242  12 H  s         
-    35     -0.852671   7 H  s                46      0.819114  10 C  px        
-    37      0.691777   8 H  s                 8      0.654490   1 C  py        
-    50      0.653068  11 H  s                22     -0.626201   4 H  s         
-    45      0.591763  10 C  s                 7     -0.558353   1 C  px        
-
- Vector   26  Occ=0.000000D+00  E= 2.580956D-01
-              MO Center= -2.7D-01, -4.6D-02, -7.8D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.914142   2 C  s                45     -1.115302  10 C  s         
-     6     -1.066062   1 C  s                47      1.008284  10 C  py        
-     7     -0.969554   1 C  px               30     -0.758544   6 C  s         
-     8     -0.628617   1 C  py               16     -0.620805   2 C  px        
-    31      0.363872   6 C  px               48     -0.357542  10 C  pz        
-
- Vector   27  Occ=0.000000D+00  E= 3.464787D-01
-              MO Center=  2.9D-01, -7.8D-02,  6.2D-02, r^2= 5.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.836790   2 C  py               16      1.395298   2 C  px        
-    45     -1.377802  10 C  s                 7      1.268104   1 C  px        
-    32     -1.231465   6 C  py               47      1.236999  10 C  py        
-     6      1.153558   1 C  s                37      1.129714   8 H  s         
-    35     -1.106779   7 H  s                18     -0.755060   2 C  pz        
-
- Vector   28  Occ=0.000000D+00  E= 4.385387D-01
-              MO Center=  1.1D+00, -5.7D-01,  4.7D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.911381   6 C  s                16     -2.562587   2 C  px        
-    31     -2.458403   6 C  px               15     -2.322252   2 C  s         
-    17      1.363213   2 C  py               18     -1.176577   2 C  pz        
-    32      1.140664   6 C  py               33     -1.046858   6 C  pz        
-     8     -0.850700   1 C  py               46      0.833753  10 C  px        
-
- Vector   29  Occ=0.000000D+00  E= 6.477167D-01
-              MO Center= -4.6D-01,  1.3D-01, -2.0D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.602273   1 C  py               46     -0.602717  10 C  px        
-    42      0.473903  10 C  px                4     -0.465861   1 C  py        
-    47     -0.382286  10 C  py                9     -0.374722   1 C  pz        
-    15     -0.363925   2 C  s                23      0.364300   5 H  s         
-    51      0.350990  12 H  s                 5      0.272747   1 C  pz        
-
-
- center of mass
- --------------
- x =   0.15772108 y =  -0.23148902 z =   0.08769704
-
- moments of inertia (a.u.)
- ------------------
-         208.149967855178         -23.681919737021         -21.336176465901
-         -23.681919737021         244.038629756214          72.461493112756
-         -21.336176465901          72.461493112756         339.777716198565
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.168849     -2.072496     -2.072496      3.976143
-     1   0 1 0      0.064798      3.558078      3.558078     -7.051359
-     1   0 0 1     -0.072237     -1.145889     -1.145889      2.219542
-
-     2   2 0 0    -19.216300    -70.791514    -70.791514    122.366728
-     2   1 1 0      0.466327     -7.379887     -7.379887     15.226102
-     2   1 0 1      0.015016     -6.479202     -6.479202     12.973421
-     2   0 2 0    -19.504404    -60.320422    -60.320422    101.136441
-     2   0 1 1     -0.410974     22.706070     22.706070    -45.823115
-     2   0 0 2    -20.469674    -30.096129    -30.096129     39.722583
-
-
- Parallel integral file used      21 records with       0 large values
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -31593,48 +49260,844 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.253450  -1.557949   0.337694   -0.001138  -0.000840  -0.003072
-   2 C       0.301512  -0.278867   0.200386   -0.003302   0.007073  -0.021040
-   3 H      -2.920253  -2.089612  -1.546039    0.000018  -0.000046   0.003325
-   4 H      -3.665669  -0.287776   1.148168    0.002171  -0.002222  -0.001436
-   5 H      -2.164997  -3.257891   1.492922   -0.000060   0.003278  -0.001774
-   6 C       2.402212  -1.312520   1.102967   -0.002813  -0.000713  -0.009998
-   7 H       2.364691  -3.020639   2.210520   -0.001522   0.008321   0.001504
-   8 H       4.205452  -0.352990   0.945037   -0.001423   0.000068  -0.000407
-   9 H       0.049945   1.311758  -3.106882    0.010127  -0.033168   0.001169
-  10 C       0.361914   2.163061  -1.190922   -0.005041   0.012595   0.019783
-  11 H      -1.003253   3.531996  -0.426011    0.003632   0.004541   0.013721
-  12 H       2.237097   3.031441  -1.198921   -0.000650   0.001112  -0.001776
+   1 C      -2.282147  -1.508212   0.327819   -0.001623  -0.001048  -0.006010
+   2 C       0.266220  -0.223609   0.214843   -0.006520   0.017681  -0.042669
+   3 H      -2.896237  -2.132779  -1.538391   -0.000028   0.000163   0.005678
+   4 H      -3.726329  -0.230857   1.045371    0.003719  -0.003916  -0.002318
+   5 H      -2.200955  -3.150213   1.550501    0.000155   0.005877  -0.003545
+   6 C       2.402690  -1.324404   0.931897   -0.003926  -0.001784  -0.018287
+   7 H       2.392039  -2.984474   2.088826   -0.002267   0.015564   0.003176
+   8 H       4.187278  -0.335748   0.754247   -0.002269   0.000285  -0.000632
+   9 H       0.335690   0.841996  -2.930013    0.019385  -0.071057  -0.004039
+  10 C       0.335181   2.220429  -1.074435   -0.011309   0.025628   0.046342
+  11 H      -1.087572   3.574132  -0.357475    0.004740   0.009574   0.024578
+  12 H       2.189343   3.133753  -1.044272   -0.000058   0.003034  -0.002273
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ neb: finished bead                     8
+ neb: final energy  -156.32296754549674     
+ neb: running bead                     9
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     36.3
+   Time prior to 1st pass:     36.3
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3613072537 -2.77D+02  3.26D-04  2.34D-04    36.3
+ d= 0,ls=0.0,diis     2   -156.3613479393 -4.07D-05  7.38D-05  6.18D-06    36.4
+ d= 0,ls=0.0,diis     3   -156.3613477981  1.41D-07  4.26D-05  8.48D-06    36.4
+ d= 0,ls=0.0,diis     4   -156.3613488203 -1.02D-06  1.28D-05  4.15D-07    36.4
+ d= 0,ls=0.0,diis     5   -156.3613488714 -5.11D-08  3.43D-06  6.30D-08    36.5
+
+
+         Total DFT energy =     -156.361348871367
+      One electron energy =     -446.555438738619
+           Coulomb energy =      194.557288961178
+    Exchange-Corr. energy =      -24.610365341651
+ Nuclear repulsion energy =      120.247166247725
+
+ Numeric. integr. density =       32.000009461764
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012581D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.1D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985258   2 C  s                11      0.110331   2 C  s         
+    15     -0.096690   2 C  s                30      0.033739   6 C  s         
+    40     -0.026760  10 C  s                 1     -0.026362   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011360D+01
+              MO Center=  1.4D-01,  1.1D+00, -6.0D-01, r^2= 2.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.966485  10 C  s                 1     -0.196413   1 C  s         
+    41      0.110951  10 C  s                45     -0.095055  10 C  s         
+     6      0.029190   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011221D+01
+              MO Center= -1.1D+00, -7.5D-01,  1.5D-01, r^2= 2.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.966204   1 C  s                40      0.194999  10 C  s         
+     2      0.109873   1 C  s                 6     -0.091390   1 C  s         
+    10      0.030660   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009581D+01
+              MO Center=  1.3D+00, -6.9D-01,  5.8D-01, r^2= 3.0D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985253   6 C  s                26      0.106655   6 C  s         
+    30     -0.081852   6 C  s                15      0.025306   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.102354D-01
+              MO Center=  1.2D-01, -7.8D-02,  1.5D-02, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.333714   2 C  s                45      0.255501  10 C  s         
+     6      0.221587   1 C  s                30      0.189200   6 C  s         
+    11      0.171057   2 C  s                10     -0.163173   2 C  s         
+    26      0.109260   6 C  s                40     -0.106385  10 C  s         
+    41      0.104777  10 C  s                25     -0.098795   6 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.931127D-01
+              MO Center= -5.8D-01, -1.1D-01, -1.1D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.512108   1 C  s                45     -0.410647  10 C  s         
+     1     -0.166753   1 C  s                 2      0.157314   1 C  s         
+    40      0.133439  10 C  s                41     -0.125220  10 C  s         
+    13     -0.108084   2 C  py               23      0.101605   5 H  s         
+    12     -0.095993   2 C  px               19      0.094939   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.776299D-01
+              MO Center=  5.1D-01, -1.7D-01,  1.6D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.417449   6 C  s                45     -0.335876  10 C  s         
+     6     -0.216882   1 C  s                26      0.175681   6 C  s         
+    25     -0.167225   6 C  s                12      0.154019   2 C  px        
+    40      0.109531  10 C  s                41     -0.105182  10 C  s         
+    13     -0.099852   2 C  py               34      0.099965   7 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.180854D-01
+              MO Center=  4.2D-01, -2.1D-01,  2.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.469131   2 C  s                30     -0.270167   6 C  s         
+    45     -0.215333  10 C  s                 6     -0.183886   1 C  s         
+    27     -0.177772   6 C  px               43     -0.152592  10 C  py        
+     3      0.148750   1 C  px               11      0.135567   2 C  s         
+    10     -0.132679   2 C  s                36     -0.126233   8 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.524470D-01
+              MO Center=  1.8D-01,  4.1D-02,  3.2D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    43      0.194892  10 C  py               49      0.158856  11 H  s         
+    28     -0.155125   6 C  py                3      0.134306   1 C  px        
+    27     -0.132930   6 C  px               14      0.130154   2 C  pz        
+    47      0.127822  10 C  py                5      0.126553   1 C  pz        
+    50      0.124388  11 H  s                36     -0.123367   8 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.461994D-01
+              MO Center=  3.0D-01, -1.7D-01,  1.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.204680   2 C  px               42      0.196119  10 C  px        
+     4     -0.171642   1 C  py               27     -0.168911   6 C  px        
+    30     -0.148091   6 C  s                51      0.147922  12 H  s         
+    16      0.143992   2 C  px               46      0.142219  10 C  px        
+    23      0.135156   5 H  s                28      0.132733   6 C  py        
+
+ Vector   11  Occ=2.000000D+00  E=-4.391590D-01
+              MO Center= -1.6D-01,  6.1D-02, -1.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.231318  10 C  pz               38     -0.161820   9 H  s         
+    48      0.161455  10 C  pz                4      0.154486   1 C  py        
+    13      0.152215   2 C  py               28      0.148818   6 C  py        
+    21      0.145025   4 H  s                39     -0.144774   9 H  s         
+    22      0.126658   4 H  s                17      0.121050   2 C  py        
+
+ Vector   12  Occ=2.000000D+00  E=-3.923509D-01
+              MO Center= -8.9D-01, -1.5D-01, -2.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.295441   1 C  pz                9      0.234759   1 C  pz        
+    19     -0.203174   3 H  s                20     -0.186068   3 H  s         
+    44     -0.160293  10 C  pz               21      0.148006   4 H  s         
+    43     -0.142787  10 C  py               49     -0.137819  11 H  s         
+    22      0.131806   4 H  s                48     -0.131694  10 C  pz        
+
+ Vector   13  Occ=2.000000D+00  E=-3.695639D-01
+              MO Center= -3.7D-01, -5.3D-01,  2.6D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.227740   1 C  py               23     -0.205464   5 H  s         
+    24     -0.193499   5 H  s                 8      0.185879   1 C  py        
+    27     -0.182360   6 C  px                3     -0.151560   1 C  px        
+    42      0.150844  10 C  px                5     -0.138035   1 C  pz        
+    21      0.138014   4 H  s                22      0.134900   4 H  s         
+
+ Vector   14  Occ=2.000000D+00  E=-3.532929D-01
+              MO Center=  1.3D-01,  4.8D-01, -2.6D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42     -0.260538  10 C  px               12      0.249493   2 C  px        
+    46     -0.218232  10 C  px                3     -0.211126   1 C  px        
+    52     -0.193505  12 H  s                51     -0.185887  12 H  s         
+    27     -0.170674   6 C  px                7     -0.164068   1 C  px        
+    16      0.154546   2 C  px               50      0.126729  11 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.329031D-01
+              MO Center=  3.8D-01, -1.4D-01,  1.0D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.264735   2 C  py               43     -0.205653  10 C  py        
+    44      0.198995  10 C  pz               17      0.187833   2 C  py        
+    35      0.178573   7 H  s                28     -0.161831   6 C  py        
+    34      0.161316   7 H  s                48      0.156143  10 C  pz        
+    47     -0.151895  10 C  py                3     -0.145311   1 C  px        
+
+ Vector   16  Occ=2.000000D+00  E=-2.380727D-01
+              MO Center=  6.1D-01, -3.8D-01,  2.4D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.317310   6 C  pz               18      0.292080   2 C  pz        
+    29      0.289620   6 C  pz               14      0.283630   2 C  pz        
+    32      0.202954   6 C  py               28      0.192315   6 C  py        
+    39      0.144540   9 H  s                20      0.126419   3 H  s         
+    17      0.117834   2 C  py               22     -0.115288   4 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 4.012933D-02
+              MO Center=  5.2D-01, -3.8D-01,  2.3D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.569159   2 C  pz               33     -0.535167   6 C  pz        
+    32     -0.344177   6 C  py               14      0.335264   2 C  pz        
+    20      0.331912   3 H  s                29     -0.281599   6 C  pz        
+    17      0.276933   2 C  py               39      0.261067   9 H  s         
+    50     -0.229211  11 H  s                22     -0.225016   4 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.153916D-01
+              MO Center= -2.9D-01,  2.3D-01, -3.8D-01, r^2= 5.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      1.293414  10 C  s                 6      1.143851   1 C  s         
+    39     -0.835325   9 H  s                50     -0.671207  11 H  s         
+    20     -0.646113   3 H  s                22     -0.635639   4 H  s         
+    30      0.571541   6 C  s                52     -0.549446  12 H  s         
+    24     -0.525774   5 H  s                37     -0.452586   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.495284D-01
+              MO Center=  1.9D-01,  1.4D-01, -1.4D-01, r^2= 5.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.913763  12 H  s                24      0.905889   5 H  s         
+    46     -0.777397  10 C  px               39     -0.731496   9 H  s         
+    37      0.564519   8 H  s                50     -0.541014  11 H  s         
+    30     -0.451046   6 C  s                 8      0.443963   1 C  py        
+    31     -0.440300   6 C  px               35      0.424683   7 H  s         
+
+ Vector   20  Occ=0.000000D+00  E= 1.694623D-01
+              MO Center=  4.8D-01, -5.4D-01,  4.8D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.014397   7 H  s                37     -0.909415   8 H  s         
+    24      0.735673   5 H  s                 8      0.676749   1 C  py        
+    32      0.661956   6 C  py               52     -0.497830  12 H  s         
+    22     -0.495222   4 H  s                31      0.396160   6 C  px        
+    50      0.382972  11 H  s                46      0.379260  10 C  px        
+
+ Vector   21  Occ=0.000000D+00  E= 1.813344D-01
+              MO Center= -8.2D-01,  8.0D-02, -2.7D-01, r^2= 5.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.750081   1 C  s                45     -1.322914  10 C  s         
+    22     -1.161880   4 H  s                39      0.830386   9 H  s         
+    20     -0.805729   3 H  s                52      0.767515  12 H  s         
+    24     -0.496893   5 H  s                 7     -0.473315   1 C  px        
+    48      0.360193  10 C  pz               50      0.306883  11 H  s         
+
+ Vector   22  Occ=0.000000D+00  E= 1.894428D-01
+              MO Center= -4.2D-01,  3.4D-01, -3.4D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.197304  11 H  s                39     -0.816400   9 H  s         
+    20     -0.785410   3 H  s                48     -0.747378  10 C  pz        
+    47     -0.709604  10 C  py                6      0.645769   1 C  s         
+    30     -0.648520   6 C  s                 8     -0.515925   1 C  py        
+    22      0.515865   4 H  s                24     -0.513692   5 H  s         
+
+ Vector   23  Occ=0.000000D+00  E= 1.988692D-01
+              MO Center=  1.0D+00, -1.8D-01,  4.6D-01, r^2= 5.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.754756   6 C  s                45     -1.076126  10 C  s         
+    37     -1.058442   8 H  s                35     -1.031382   7 H  s         
+    52      0.783031  12 H  s                 6     -0.590350   1 C  s         
+    50      0.569678  11 H  s                24      0.458718   5 H  s         
+    22      0.377414   4 H  s                16     -0.363722   2 C  px        
+
+ Vector   24  Occ=0.000000D+00  E= 2.088868D-01
+              MO Center= -1.1D+00, -1.9D-01, -4.2D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.332138   3 H  s                 9      1.094290   1 C  pz        
+    22     -0.927141   4 H  s                39     -0.761744   9 H  s         
+    50      0.755773  11 H  s                48     -0.617330  10 C  pz        
+    15      0.409011   2 C  s                24     -0.375890   5 H  s         
+    45     -0.363538  10 C  s                47     -0.330489  10 C  py        
+
+ Vector   25  Occ=0.000000D+00  E= 2.359317D-01
+              MO Center=  1.7D-01, -2.7D-01,  3.1D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.105794   5 H  s                52     -0.963290  12 H  s         
+    35     -0.852661   7 H  s                46      0.819138  10 C  px        
+    37      0.691830   8 H  s                 8      0.654469   1 C  py        
+    50      0.653073  11 H  s                22     -0.626178   4 H  s         
+    45      0.591836  10 C  s                 7     -0.558352   1 C  px        
+
+ Vector   26  Occ=0.000000D+00  E= 2.580950D-01
+              MO Center= -2.7D-01, -4.6D-02, -7.8D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.914126   2 C  s                45     -1.115274  10 C  s         
+     6     -1.066043   1 C  s                47      1.008267  10 C  py        
+     7     -0.969552   1 C  px               30     -0.758595   6 C  s         
+     8     -0.628621   1 C  py               16     -0.620810   2 C  px        
+    31      0.363859   6 C  px               48     -0.357559  10 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.464795D-01
+              MO Center=  2.9D-01, -7.8D-02,  6.2D-02, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.836778   2 C  py               16      1.395282   2 C  px        
+    45     -1.377766  10 C  s                 7      1.268098   1 C  px        
+    32     -1.231485   6 C  py               47      1.237004  10 C  py        
+     6      1.153539   1 C  s                37      1.129754   8 H  s         
+    35     -1.106816   7 H  s                18     -0.755043   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.385398D-01
+              MO Center=  1.1D+00, -5.7D-01,  4.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.911360   6 C  s                16     -2.562566   2 C  px        
+    31     -2.458385   6 C  px               15     -2.322244   2 C  s         
+    17      1.363202   2 C  py               18     -1.176595   2 C  pz        
+    32      1.140652   6 C  py               33     -1.046887   6 C  pz        
+     8     -0.850692   1 C  py               46      0.833752  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.477154D-01
+              MO Center= -4.6D-01,  1.3D-01, -2.0D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.602265   1 C  py               46     -0.602728  10 C  px        
+    42      0.473906  10 C  px                4     -0.465860   1 C  py        
+    47     -0.382264  10 C  py                9     -0.374715   1 C  pz        
+    15     -0.363917   2 C  s                23      0.364296   5 H  s         
+    51      0.350995  12 H  s                 5      0.272748   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.888488D-01
+              MO Center= -2.4D-01, -4.2D-01,  9.8D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.982991   1 C  px                3     -0.658831   1 C  px        
+    16      0.548111   2 C  px               32     -0.542320   6 C  py        
+    46     -0.433263  10 C  px               31     -0.394878   6 C  px        
+    47      0.343326  10 C  py                6      0.318040   1 C  s         
+    48     -0.317424  10 C  pz               34     -0.299626   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.105388D-01
+              MO Center=  3.5D-01, -2.5D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.735348  10 C  py                9      0.635573   1 C  pz        
+    29     -0.626820   6 C  pz               33      0.568123   6 C  pz        
+    14     -0.393285   2 C  pz               43     -0.359390  10 C  py        
+    17      0.337805   2 C  py               16     -0.330247   2 C  px        
+     5     -0.321262   1 C  pz               19      0.263580   3 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.192808D-01
+              MO Center=  4.6D-02,  1.3D-01, -2.6D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.786248   2 C  px               47     -0.736464  10 C  py        
+     8      0.642668   1 C  py                7      0.604023   1 C  px        
+    15     -0.570971   2 C  s                48      0.532212  10 C  pz        
+    43      0.513902  10 C  py               30     -0.465766   6 C  s         
+    44     -0.445808  10 C  pz                3     -0.427382   1 C  px        
+
+ Vector   33  Occ=0.000000D+00  E= 7.697846D-01
+              MO Center= -1.4D-01,  1.9D-01, -9.8D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.943746  10 C  pz               47      0.693172  10 C  py        
+     9     -0.649964   1 C  pz               44     -0.622879  10 C  pz        
+     8     -0.533354   1 C  py               18     -0.444572   2 C  pz        
+     5      0.403692   1 C  pz               33      0.361419   6 C  pz        
+    19     -0.320465   3 H  s                38      0.316850   9 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.227643D-01
+              MO Center=  4.8D-01, -1.6D-01,  2.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30     -0.786355   6 C  s                16      0.781782   2 C  px        
+    17     -0.712981   2 C  py               32      0.577548   6 C  py        
+    48     -0.540186  10 C  pz               28     -0.525660   6 C  py        
+    33      0.514299   6 C  pz                9     -0.473030   1 C  pz        
+    29     -0.456312   6 C  pz               45      0.425191  10 C  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.391511D-01
+              MO Center=  3.6D-01,  2.5D-01,  1.9D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.962653   2 C  px               30     -0.653043   6 C  s         
+    13     -0.644574   2 C  py               17      0.615050   2 C  py        
+     9     -0.583807   1 C  pz               47      0.564800  10 C  py        
+    33     -0.489126   6 C  pz                6      0.460989   1 C  s         
+     8      0.448430   1 C  py               51     -0.435039  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.566919D-01
+              MO Center=  9.8D-01, -4.5D-01,  5.1D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.654451   8 H  s                12      0.616164   2 C  px        
+    16     -0.614187   2 C  px                7     -0.561840   1 C  px        
+    31     -0.550515   6 C  px               34      0.462673   7 H  s         
+    33     -0.422342   6 C  pz               27      0.390508   6 C  px        
+    30     -0.327287   6 C  s                29      0.280629   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.731003D-01
+              MO Center= -1.0D-01, -5.5D-01,  3.0D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.503544   2 C  pz                9     -0.855445   1 C  pz        
+    17     -0.702516   2 C  py               14     -0.691345   2 C  pz        
+    45      0.659478  10 C  s                30     -0.652429   6 C  s         
+    47     -0.639276  10 C  py                7     -0.560185   1 C  px        
+    16      0.556775   2 C  px               46     -0.527293  10 C  px        
+
+ Vector   38  Occ=0.000000D+00  E= 9.297364D-01
+              MO Center= -1.8D-01, -7.9D-02, -1.3D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17     -1.167529   2 C  py                8      1.131301   1 C  py        
+    48      1.066082  10 C  pz               16      0.918765   2 C  px        
+    30     -0.730522   6 C  s                47      0.709465  10 C  py        
+     9      0.698770   1 C  pz               22     -0.673428   4 H  s         
+    46     -0.666987  10 C  px                7     -0.652415   1 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 9.832106D-01
+              MO Center= -6.1D-01,  1.2D-01, -3.6D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.045310   2 C  px               30     -0.887242   6 C  s         
+    50     -0.645972  11 H  s                 8      0.642590   1 C  py        
+    46     -0.645667  10 C  px               18      0.598648   2 C  pz        
+    38      0.544416   9 H  s                 9     -0.517567   1 C  pz        
+    20     -0.516997   3 H  s                19      0.489634   3 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.917884D-01
+              MO Center=  2.0D-01,  1.0D-01, -8.8D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.427088  10 C  px               17     -1.034819   2 C  py        
+    52     -0.917693  12 H  s                 9     -0.835108   1 C  pz        
+    16     -0.808654   2 C  px                6     -0.744947   1 C  s         
+     8      0.738307   1 C  py               37     -0.736704   8 H  s         
+    45      0.717584  10 C  s                42     -0.692474  10 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.039774D+00
+              MO Center= -5.3D-01,  1.5D-01, -3.6D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.728868   3 H  s                39      0.684291   9 H  s         
+    18      0.674247   2 C  pz               50     -0.580953  11 H  s         
+    19     -0.533439   3 H  s                38     -0.532456   9 H  s         
+    49      0.518675  11 H  s                31      0.503260   6 C  px        
+    21      0.493071   4 H  s                37     -0.469062   8 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.058721D+00
+              MO Center=  7.7D-01, -4.4D-01,  4.3D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.379993   6 C  py               37     -1.276417   8 H  s         
+    35      1.241799   7 H  s                31      0.940890   6 C  px        
+    46     -0.782824  10 C  px               22      0.686447   4 H  s         
+    28     -0.671736   6 C  py               52      0.593810  12 H  s         
+     8     -0.575815   1 C  py               33     -0.559623   6 C  pz        
+
+ Vector   43  Occ=0.000000D+00  E= 1.081400D+00
+              MO Center= -4.9D-01, -8.3D-03, -6.9D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.989125   3 H  s                39     -0.988586   9 H  s         
+    19     -0.688565   3 H  s                16     -0.640454   2 C  px        
+    38      0.626489   9 H  s                22     -0.617831   4 H  s         
+    51     -0.549300  12 H  s                48     -0.448332  10 C  pz        
+     8      0.434671   1 C  py               50      0.435872  11 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.085406D+00
+              MO Center= -7.3D-01, -8.9D-02,  1.7D-01, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.735555   5 H  s                22      0.729909   4 H  s         
+    21     -0.628545   4 H  s                49      0.579852  11 H  s         
+    32     -0.572590   6 C  py               24     -0.565992   5 H  s         
+    50     -0.550684  11 H  s                 9     -0.516513   1 C  pz        
+    46      0.485799  10 C  px               31     -0.471341   6 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.119753D+00
+              MO Center= -2.4D-01, -4.8D-01,  2.3D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.134081   5 H  s                23     -0.786650   5 H  s         
+    35     -0.622124   7 H  s                51     -0.602472  12 H  s         
+    30      0.575540   6 C  s                 6     -0.528853   1 C  s         
+    52      0.479010  12 H  s                 9     -0.434467   1 C  pz        
+    49      0.436095  11 H  s                31      0.424800   6 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.139903D+00
+              MO Center=  3.8D-01,  5.4D-01, -2.1D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.136873  10 C  py               52     -1.069196  12 H  s         
+    17      0.985039   2 C  py               16     -0.909131   2 C  px        
+    31     -0.774805   6 C  px               18     -0.631598   2 C  pz        
+    37      0.631504   8 H  s                50     -0.627485  11 H  s         
+    32      0.561523   6 C  py               30      0.547182   6 C  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.173253D+00
+              MO Center= -8.5D-02, -1.8D-01,  6.8D-03, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.546665   2 C  px               30     -1.561356   6 C  s         
+    31      1.282630   6 C  px               17     -1.228785   2 C  py        
+    18      1.003545   2 C  pz               45      0.996526  10 C  s         
+     8      0.857823   1 C  py               12     -0.609650   2 C  px        
+    35     -0.608399   7 H  s                15      0.585361   2 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.431712D+00
+              MO Center=  5.1D-01, -3.6D-01,  2.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.381025   6 C  s                26     -1.275927   6 C  s         
+    11     -0.932050   2 C  s                15      0.898067   2 C  s         
+    16     -0.824696   2 C  px               35     -0.641974   7 H  s         
+    37     -0.623129   8 H  s                 2     -0.555874   1 C  s         
+     6      0.507351   1 C  s                41     -0.496121  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.510687D+00
+              MO Center=  6.7D-01, -4.6D-01,  3.1D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.177876   2 C  py               16      2.288621   2 C  px        
+    32     -2.215117   6 C  py               45     -1.695040  10 C  s         
+    31     -1.469382   6 C  px                6      1.396787   1 C  s         
+    18     -1.374008   2 C  pz               33      1.032744   6 C  pz        
+     7      0.852626   1 C  px               35     -0.777744   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.757994D+00
+              MO Center=  3.8D-01, -2.6D-01,  1.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.510259   6 C  s                 6     -2.215365   1 C  s         
+    45     -1.833306  10 C  s                16     -1.692597   2 C  px        
+    15     -1.492923   2 C  s                26     -1.266883   6 C  s         
+     2      1.027781   1 C  s                41      0.980160  10 C  s         
+    31     -0.830029   6 C  px               32      0.669820   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.892081D+00
+              MO Center=  1.9D-01,  3.6D-02,  4.9D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.185265   2 C  s                45     -2.957280  10 C  s         
+    30     -2.565306   6 C  s                 6     -2.040298   1 C  s         
+    11     -1.657833   2 C  s                41      1.048349  10 C  s         
+     2      0.719984   1 C  s                31      0.677370   6 C  px        
+    47      0.618145  10 C  py               16      0.609711   2 C  px        
+
+ Vector   52  Occ=0.000000D+00  E= 2.053030D+00
+              MO Center= -5.7D-01,  5.2D-02, -1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.410267   1 C  s                45     -3.839060  10 C  s         
+    17      2.256320   2 C  py               16      1.775038   2 C  px        
+     2     -1.564527   1 C  s                41      1.431291  10 C  s         
+    47      0.883316  10 C  py                7      0.845403   1 C  px        
+    18     -0.831102   2 C  pz               32     -0.749609   6 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.15772883 y =  -0.23148709 z =   0.08769931
+
+ moments of inertia (a.u.)
+ ------------------
+         208.150556639914         -23.681573477935         -21.336814215498
+         -23.681573477935         244.038458472524          72.461447272665
+         -21.336814215498          72.461447272665         339.777814450586
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.168828     -2.072584     -2.072584      3.976341
+     1   0 1 0      0.064808      3.558059      3.558059     -7.051310
+     1   0 0 1     -0.072203     -1.145901     -1.145901      2.219600
+
+     2   2 0 0    -19.216259    -70.791393    -70.791393    122.366526
+     2   1 1 0      0.466318     -7.379773     -7.379773     15.225863
+     2   1 0 1      0.014999     -6.479397     -6.479397     12.973792
+     2   0 2 0    -19.504321    -60.320448    -60.320448    101.136576
+     2   0 1 1     -0.410957     22.706037     22.706037    -45.823031
+     2   0 0 2    -20.469760    -30.096237    -30.096237     39.722713
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.253438  -1.557946   0.337694   -0.001135  -0.000839  -0.003067
+   2 C       0.301530  -0.278873   0.200373   -0.003299   0.007071  -0.021042
+   3 H      -2.920259  -2.089611  -1.546051    0.000017  -0.000047   0.003320
+   4 H      -3.665664  -0.287771   1.148171    0.002169  -0.002222  -0.001435
+   5 H      -2.164992  -3.257891   1.492917   -0.000061   0.003278  -0.001774
+   6 C       2.402221  -1.312519   1.102983   -0.002807  -0.000715  -0.009993
+   7 H       2.364682  -3.020634   2.210514   -0.001522   0.008325   0.001502
+   8 H       4.205438  -0.352991   0.945043   -0.001429   0.000065  -0.000408
+   9 H       0.049934   1.311747  -3.106892    0.010126  -0.033170   0.001165
+  10 C       0.361915   2.163073  -1.190913   -0.005037   0.012602   0.019786
+  11 H      -1.003254   3.531998  -0.425993    0.003632   0.004541   0.013721
+  12 H       2.237090   3.031431  -1.198928   -0.000655   0.001109  -0.001776
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     9
- neb: final energy  -156.36134975553273     
- neb: sum0,sum0_old=   3.9442935136425758E-002   5.0742509305371032E-002                    1 T  0.10000000000000002     
+ neb: final energy  -156.36134887136745     
+ neb: sum0a,sum0b,sum0,sum0_old=   5.0733497600076297E-002   3.9437329998179685E-002   3.9437329998179685E-002   5.0733497600076297E-002                    1 T  0.10000000000000002     
+ neb: imax,Gmax=                  258   3.9547799359451109E-002
 
  neb: Path Energy #                    4
- ----------------------------
- neb:                     1  -156.37324321739513     
- neb:                     2  -156.36139448822587     
- neb:                     3  -156.32319793252302     
- neb:                     4  -156.25682370200218     
- neb:                     5  -156.19412631724208     
- neb:                     6  -156.19385756202371     
- neb:                     7  -156.25640134739581     
- neb:                     8  -156.32297012363506     
- neb:                     9  -156.36134975553273     
- neb:                    10  -156.37324274682101     
+ neb: ----------------------------
+ neb:                     1  -156.37324303279348     
+ neb:                     2  -156.36139372099342     
+ neb:                     3  -156.32319702078769     
+ neb:                     4  -156.25682360538175     
+ neb:                     5  -156.19412835614347     
+ neb:                     6  -156.19385894879645     
+ neb:                     7  -156.25640020263961     
+ neb:                     8  -156.32296754549674     
+ neb:                     9  -156.36134887136745     
+ neb:                    10  -156.37324256572685     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.156E+03                                       *        *                           
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                    *                            *                 
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                           *                                              *        
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                 *                                                                *
+ neb: -0.156E+03 *                                                                         *
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.550E+01                            0.100E+02
+ neb:                                            Path
 
-
- XYZ FILE for bead_list:bead_list                                         
+ XYZ FILE for bead_list:bead                                              
  ------------------------------------------
                    12
- energy=  -156.37324321739513     
+energy=   -156.373243
 C          -1.300280   -0.634751    0.116911
 C           0.005174    0.129343    0.001902
 H          -1.454897   -1.265552   -0.768832
@@ -31648,119 +50111,119 @@ C           0.058497    1.462640    0.021371
 H          -0.837380    2.067801    0.121336
 H           0.999949    1.996997   -0.061952
                    12
- energy=  -156.36139448822587     
-C          -1.285496   -0.659285    0.128028
-C           0.016941    0.105894    0.029516
-H          -1.466749   -1.244828   -0.778413
-H          -2.125746    0.018245    0.269618
-H          -1.260772   -1.360768    0.965592
-C           1.245506   -0.727647   -0.063873
-H           1.331612   -1.432752    0.776136
-H           2.159282   -0.129173   -0.114340
-H           1.038424   -1.109250   -1.097565
-C           0.075579    1.429510   -0.057705
-H          -0.799898    2.044832    0.069041
-H           1.026444    1.943373   -0.142482
+energy=   -156.361394
+C          -1.285491   -0.659281    0.128025
+C           0.016945    0.105904    0.029502
+H          -1.466749   -1.244835   -0.778418
+H          -2.125742    0.018245    0.269616
+H          -1.260767   -1.360767    0.965595
+C           1.245507   -0.727648   -0.063872
+H           1.331609   -1.432745    0.776151
+H           2.159275   -0.129177   -0.114342
+H           1.038416   -1.109252   -1.097568
+C           0.075581    1.429519   -0.057694
+H          -0.799896    2.044823    0.069037
+H           1.026438    1.943365   -0.142479
                    12
- energy=  -156.32319793252302     
-C          -1.271550   -0.684677    0.138670
-C           0.028224    0.081981    0.053257
-H          -1.479186   -1.223198   -0.787053
-H          -2.097822   -0.008031    0.325439
-H          -1.241297   -1.422071    0.938987
-C           1.247091   -0.725320    0.006019
-H           1.315829   -1.462807    0.827508
-H           2.168991   -0.137038   -0.013320
-H           0.901116   -0.843470   -1.159960
-C           0.092521    1.393497   -0.139358
-H          -0.761496    2.020495    0.017123
-H           1.052707    1.888793   -0.223760
+energy=   -156.323197
+C          -1.271549   -0.684677    0.138661
+C           0.028218    0.081983    0.053235
+H          -1.479187   -1.223205   -0.787056
+H          -2.097817   -0.008033    0.325437
+H          -1.241291   -1.422069    0.938990
+C           1.247087   -0.725325    0.006007
+H           1.315827   -1.462792    0.827532
+H           2.168987   -0.137041   -0.013322
+H           0.901110   -0.843469   -1.159954
+C           0.092526    1.393505   -0.139343
+H          -0.761491    2.020486    0.017120
+H           1.052706    1.888787   -0.223756
                    12
- energy=  -156.25682370200218     
-C          -1.258914   -0.709522    0.146429
-C           0.045426    0.050930    0.055981
-H          -1.492061   -1.203257   -0.793773
-H          -2.070630   -0.032516    0.376997
-H          -1.223095   -1.477589    0.913587
-C           1.257654   -0.723877    0.098125
-H           1.303658   -1.491037    0.887498
-H           2.180570   -0.144858    0.079456
-H           0.752944   -0.583528   -1.234725
-C           0.108033    1.358279   -0.219428
-H          -0.725142    1.996585   -0.028195
-H           1.076684    1.838542   -0.298398
+energy=   -156.256824
+C          -1.258914   -0.709524    0.146419
+C           0.045419    0.050937    0.055953
+H          -1.492060   -1.203262   -0.793775
+H          -2.070623   -0.032517    0.376996
+H          -1.223088   -1.477587    0.913591
+C           1.257647   -0.723888    0.098103
+H           1.303656   -1.491020    0.887527
+H           2.180567   -0.144857    0.079454
+H           0.752935   -0.583519   -1.234710
+C           0.108040    1.358283   -0.219413
+H          -0.725135    1.996572   -0.028199
+H           1.076683    1.838533   -0.298394
                    12
- energy=  -156.19412631724208     
-C          -1.247759   -0.732834    0.151495
-C           0.073888    0.003618    0.034979
-H          -1.504528   -1.185928   -0.798533
-H          -2.045645   -0.053652    0.421575
-H          -1.207132   -1.524991    0.891059
-C           1.274778   -0.727554    0.208384
-H           1.294732   -1.516740    0.949006
-H           2.192058   -0.153044    0.159966
-H           0.595940   -0.328030   -1.304878
-C           0.122920    1.327658   -0.301525
-H          -0.692204    1.974334   -0.065697
-H           1.098081    1.795313   -0.362280
+energy=   -156.194128
+C          -1.247759   -0.732833    0.151486
+C           0.073887    0.003618    0.034941
+H          -1.504527   -1.185932   -0.798534
+H          -2.045641   -0.053651    0.421573
+H          -1.207126   -1.524988    0.891064
+C           1.274775   -0.727563    0.208365
+H           1.294729   -1.516730    0.949033
+H           2.192057   -0.153039    0.159963
+H           0.595926   -0.328019   -1.304856
+C           0.122928    1.327662   -0.301509
+H          -0.692199    1.974322   -0.065698
+H           1.098077    1.795305   -0.362274
                    12
- energy=  -156.19385756202371     
-C          -1.236122   -0.753502    0.157828
-C           0.107751   -0.056582    0.052810
-H          -1.513739   -1.169610   -0.803192
-H          -2.024087   -0.071876    0.458761
-H          -1.195488   -1.565614    0.871778
-C           1.274801   -0.718476    0.316572
-H           1.287474   -1.539222    0.997766
-H           2.199433   -0.161464    0.226913
-H           0.455292   -0.077711   -1.380565
-C           0.141774    1.285207   -0.399643
-H          -0.658798    1.949669   -0.100561
-H           1.116835    1.757334   -0.414915
+energy=   -156.193859
+C          -1.236119   -0.753505    0.157821
+C           0.107758   -0.056599    0.052786
+H          -1.513739   -1.169609   -0.803195
+H          -2.024083   -0.071871    0.458764
+H          -1.195482   -1.565611    0.871776
+C           1.274802   -0.718468    0.316578
+H           1.287467   -1.539210    0.997762
+H           2.199423   -0.161462    0.226914
+H           0.455286   -0.077714   -1.380545
+C           0.141772    1.285200   -0.399656
+H          -0.658798    1.949672   -0.100538
+H           1.116840    1.757329   -0.414915
                    12
- energy=  -156.25640134739581     
-C          -1.222422   -0.774314    0.166307
-C           0.124863   -0.090334    0.098450
-H          -1.521989   -1.150249   -0.808919
-H          -2.000297   -0.095023    0.502693
-H          -1.181661   -1.613247    0.848184
-C           1.271190   -0.707980    0.404709
-H           1.277881   -1.559213    1.047421
-H           2.206817   -0.169367    0.306481
-H           0.321195    0.185480   -1.467705
-C           0.162015    1.222546   -0.490080
-H          -0.618850    1.919450   -0.145612
-H           1.136384    1.710401   -0.478376
+energy=   -156.256400
+C          -1.222417   -0.774316    0.166301
+C           0.124874   -0.090348    0.098439
+H          -1.521992   -1.150248   -0.808923
+H          -2.000294   -0.095019    0.502695
+H          -1.181658   -1.613244    0.848181
+C           1.271193   -0.707974    0.404718
+H           1.277876   -1.559204    1.047417
+H           2.206808   -0.169365    0.306483
+H           0.321189    0.185476   -1.467704
+C           0.162012    1.222545   -0.490084
+H          -0.618849    1.919453   -0.145592
+H           1.136385    1.710397   -0.478380
                    12
- energy=  -156.32297012363506     
-C          -1.207667   -0.798113    0.173473
-C           0.140876   -0.118328    0.113698
-H          -1.532617   -1.128617   -0.814076
-H          -1.971893   -0.122163    0.553184
-H          -1.164697   -1.667019    0.820494
-C           1.271447   -0.700843    0.493134
-H           1.265815   -1.579317    1.105356
-H           2.215813   -0.177672    0.399122
-H           0.177648    0.445568   -1.550484
-C           0.177371    1.174990   -0.568577
-H          -0.575521    1.891349   -0.189175
-H           1.158551    1.658315   -0.552597
+energy=   -156.322968
+C          -1.207660   -0.798111    0.173474
+C           0.140878   -0.118329    0.113690
+H          -1.532622   -1.128617   -0.814081
+H          -1.971888   -0.122164    0.553186
+H          -1.164695   -1.667021    0.820489
+C           1.271448   -0.700844    0.493139
+H           1.265812   -1.579315    1.105359
+H           2.215811   -0.177670    0.399130
+H           0.177640    0.445565   -1.550495
+C           0.177370    1.175000   -0.568566
+H          -0.575518    1.891349   -0.189168
+H           1.158550    1.658310   -0.552605
                    12
- energy=  -156.36134975553273     
-C          -1.192474   -0.824431    0.178700
-C           0.159553   -0.147570    0.106040
-H          -1.545331   -1.105774   -0.818128
-H          -1.939788   -0.152284    0.607584
-H          -1.145666   -1.724001    0.790020
-C           1.271196   -0.694556    0.583665
-H           1.251340   -1.598453    1.169756
-H           2.225428   -0.186794    0.500092
-H           0.026430    0.694152   -1.644090
-C           0.191516    1.144642   -0.630209
-H          -0.530898    1.869051   -0.225435
-H           1.183820    1.604169   -0.634441
+energy=   -156.361349
+C          -1.192468   -0.824429    0.178700
+C           0.159563   -0.147573    0.106033
+H          -1.545334   -1.105774   -0.818135
+H          -1.939785   -0.152282    0.607586
+H          -1.145664   -1.724001    0.790017
+C           1.271200   -0.694555    0.583673
+H           1.251335   -1.598450    1.169753
+H           2.225421   -0.186795    0.500095
+H           0.026424    0.694146   -1.644096
+C           0.191517    1.144648   -0.630204
+H          -0.530899    1.869052   -0.225426
+H           1.183816    1.604164   -0.634445
                    12
- energy=  -156.37324274682101     
+energy=   -156.373243
 C          -1.178322   -0.851261    0.183347
 C           0.178548   -0.178682    0.094844
 H          -1.557872   -1.083366   -0.820835
@@ -31774,14 +50237,14 @@ C           0.205069    1.115551   -0.696073
 H          -0.484929    1.848265   -0.256349
 H           1.208645    1.550506   -0.716648
 
- neb: imax,Gmax=                  258   3.9546047184738371E-002
       
      NEB Method
-     algorithm      =         0
+     algorithm      =         3 (QN Fixed Point - Damped Verlet)
      maxiter        =        10
      nbeads         =        10
      nhist          =        10
      natoms         =        12
+     system type    =         0
      stepsize       = 0.100E+00
      trust          = 0.100E+00
      kbeads         = 0.100E+00
@@ -31789,17 +50252,20 @@ H           1.208645    1.550506   -0.716648
      Grms tolerance = 0.300E-03
      Xmax tolerance = 0.180E-03
      Xrms tolerance = 0.120E-03
+     First Replica  = frozen
+     Last Replica   = frozen
       
 
      Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
      ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb    4    -156.293943    -156.194126    -156.373243    -156.193858  0.39546  0.00552  0.00332  0.05871   3093.2
+@neb    4    -156.293942    -156.194128    -156.373243    -156.193859  0.03955  0.01047  0.00631  0.00587     37.0
                                                                     
 
- neb: iteration #                    5                    5
+ it,converged=                    4 F
+ neb: iteration #                    5
  neb: using fixed point
- neb: |<s|s>|,<g|s>=  0.12793858601853658       0.23857755306841649     
- neb: running internal beads
+ neb: |<s|s>|,<g|s>=  0.12794413912498431       0.23857211655833449     
+ neb: taking fixed point step, running internal beads
  neb: running bead                     2
 
                                  NWChem DFT Module
@@ -31809,6 +50275,16 @@ H           1.208645    1.550506   -0.716648
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -31825,9 +50301,9 @@ H           1.208645    1.550506   -0.716648
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -31856,7 +50332,7 @@ H           1.208645    1.550506   -0.716648
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -31868,315 +50344,576 @@ H           1.208645    1.550506   -0.716648
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    208.6
-   Time prior to 1st pass:    208.6
+   Time after variat. SCF:     37.4
+   Time prior to 1st pass:     37.4
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215829
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.929D+05 #integrals = 8.782D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1151002
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3623155747 -2.77D+02  3.20D-04  2.10D-04   209.1
- d= 0,ls=0.0,diis     2   -156.3623524139 -3.68D-05  7.16D-05  5.62D-06   209.4
- d= 0,ls=0.0,diis     3   -156.3623524022  1.17D-08  3.79D-05  6.95D-06   209.7
- d= 0,ls=0.0,diis     4   -156.3623532356 -8.33D-07  1.16D-05  3.03D-07   210.0
- d= 0,ls=0.0,diis     5   -156.3623532703 -3.47D-08  3.47D-06  6.74D-08   210.3
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3623532790 -8.73D-09  5.14D-07  2.91D-10   210.6
- d= 0,ls=0.0,diis     7   -156.3623532791 -5.45D-11  1.64D-07  2.16D-11   210.9
+ d= 0,ls=0.0,diis     1   -156.3623147807 -2.77D+02  3.20D-04  2.10D-04    37.4
+ d= 0,ls=0.0,diis     2   -156.3623516193 -3.68D-05  7.18D-05  5.65D-06    37.5
+ d= 0,ls=0.0,diis     3   -156.3623516050  1.42D-08  3.81D-05  7.02D-06    37.5
+ d= 0,ls=0.0,diis     4   -156.3623524450 -8.40D-07  1.16D-05  3.04D-07    37.5
+ d= 0,ls=0.0,diis     5   -156.3623524798 -3.48D-08  3.47D-06  6.72D-08    37.6
 
 
-         Total DFT energy =     -156.362353279091
-      One electron energy =     -446.506987058814
-           Coulomb energy =      194.533272619293
-    Exchange-Corr. energy =      -24.610620830971
- Nuclear repulsion energy =      120.221981991401
+         Total DFT energy =     -156.362352479832
+      One electron energy =     -446.507481303789
+           Coulomb energy =      194.533756228702
+    Exchange-Corr. energy =      -24.610645536450
+ Nuclear repulsion energy =      120.222018131705
 
- Numeric. integr. density =       32.000008163410
+ Numeric. integr. density =       32.000008157249
 
-     Total iterative time =      2.3s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
+ Vector    1  Occ=2.000000D+00  E=-1.012578D+01
+              MO Center=  1.5D-02,  1.1D-01,  3.5D-02, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985276   2 C  s                11      0.110325   2 C  s         
+    15     -0.096682   2 C  s                45      0.033785  10 C  s         
+     1     -0.027028   1 C  s                25     -0.025365   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011307D+01
+              MO Center=  7.3D-01, -7.1D-01, -2.7D-02, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.880543   6 C  s                 1     -0.444899   1 C  s         
+    26      0.101759   6 C  s                30     -0.089019   6 C  s         
+     2     -0.053082   1 C  s                 6      0.052129   1 C  s         
+    16      0.027112   2 C  px        
+
+ Vector    3  Occ=2.000000D+00  E=-1.011239D+01
+              MO Center= -7.7D-01, -6.7D-01,  9.0D-02, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.879863   1 C  s                25      0.443647   6 C  s         
+     2      0.099360   1 C  s                 6     -0.080417   1 C  s         
+    26      0.048528   6 C  s                10      0.035034   2 C  s         
+    30     -0.034787   6 C  s         
+
  Vector    4  Occ=2.000000D+00  E=-1.009604D+01
               MO Center=  7.6D-02,  1.4D+00, -5.7D-02, r^2= 3.0D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985247  10 C  s         
+    40      0.985247  10 C  s                41      0.106665  10 C  s         
+    45     -0.081927  10 C  s                15      0.025436   2 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.099215D-01
-              MO Center=  6.8D-02,  1.1D-02, -8.3D-03, r^2= 1.7D+00
+ Vector    5  Occ=2.000000D+00  E=-8.099214D-01
+              MO Center=  6.8D-02,  1.1D-02, -8.4D-03, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.333474   2 C  s                30      0.254417   6 C  s         
-     6      0.222276   1 C  s                45      0.190221  10 C  s         
+    15      0.333472   2 C  s                30      0.254417   6 C  s         
+     6      0.222273   1 C  s                45      0.190226  10 C  s         
     11      0.171026   2 C  s                10     -0.163091   2 C  s         
+    41      0.109747  10 C  s                25     -0.105945   6 C  s         
+    26      0.104355   6 C  s                40     -0.099256  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.928530D-01
+ Vector    6  Occ=2.000000D+00  E=-6.928521D-01
               MO Center= -3.0D-01, -5.9D-01,  3.9D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.512125   1 C  s                30     -0.410086   6 C  s         
-     1     -0.166769   1 C  s                 2      0.157347   1 C  s         
+     6      0.512122   1 C  s                30     -0.410091   6 C  s         
+     1     -0.166768   1 C  s                 2      0.157346   1 C  s         
+    12     -0.149003   2 C  px               25      0.133319   6 C  s         
+    26     -0.125087   6 C  s                21      0.101640   4 H  s         
+    19      0.094748   3 H  s                23      0.094193   5 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.778738D-01
+ Vector    7  Occ=2.000000D+00  E=-6.778754D-01
               MO Center=  1.8D-01,  4.2D-01, -1.9D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.416993  10 C  s                30     -0.338426   6 C  s         
-     6     -0.215976   1 C  s                13      0.201578   2 C  py        
+    45      0.416991  10 C  s                30     -0.338420   6 C  s         
+     6     -0.215985   1 C  s                13      0.201579   2 C  py        
     41      0.175275  10 C  s                40     -0.166838  10 C  s         
+    25      0.110401   6 C  s                26     -0.105977   6 C  s         
+    49      0.099792  11 H  s                15      0.093684   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.179215D-01
+ Vector    8  Occ=2.000000D+00  E=-5.179210D-01
               MO Center=  8.0D-02,  3.9D-01,  1.6D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.469624   2 C  s                45     -0.271218  10 C  s         
-    30     -0.213190   6 C  s                43     -0.207541  10 C  py        
-     6     -0.184489   1 C  s                27     -0.152874   6 C  px        
-     3      0.151905   1 C  px        
+    15      0.469623   2 C  s                45     -0.271213  10 C  s         
+    30     -0.213190   6 C  s                43     -0.207542  10 C  py        
+     6     -0.184492   1 C  s                27     -0.152873   6 C  px        
+     3      0.151905   1 C  px               11      0.135840   2 C  s         
+    10     -0.132913   2 C  s                51     -0.126569  12 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.521105D-01
+ Vector    9  Occ=2.000000D+00  E=-4.521113D-01
               MO Center=  1.7D-01,  7.4D-02,  4.1D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.230281  10 C  px               12      0.175015   2 C  px        
-     4     -0.157347   1 C  py               34     -0.154014   7 H  s         
-    29     -0.151450   6 C  pz        
+    42      0.230295  10 C  px               12      0.175016   2 C  px        
+     4     -0.157349   1 C  py               34     -0.154008   7 H  s         
+    29     -0.151440   6 C  pz               46      0.144491  10 C  px        
+    28      0.139623   6 C  py               16      0.132552   2 C  px        
+    51      0.126630  12 H  s                30     -0.120769   6 C  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.459211D-01
+ Vector   10  Occ=2.000000D+00  E=-4.459215D-01
               MO Center=  7.0D-02,  2.3D-01, -1.9D-03, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.233320  10 C  py               13      0.231800   2 C  py        
-    27      0.192816   6 C  px                3     -0.183716   1 C  px        
-    17      0.162216   2 C  py        
+    43     -0.233321  10 C  py               13      0.231794   2 C  py        
+    27      0.192810   6 C  px                3     -0.183709   1 C  px        
+    17      0.162213   2 C  py               36      0.147716   8 H  s         
+    45     -0.147321  10 C  s                21      0.134938   4 H  s         
+    31      0.133183   6 C  px               47     -0.129722  10 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.394441D-01
+ Vector   11  Occ=2.000000D+00  E=-4.394447D-01
               MO Center=  9.8D-02, -4.0D-01, -3.2D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.240168   6 C  pz                5      0.183184   1 C  pz        
-    33      0.174964   6 C  pz               38     -0.164448   9 H  s         
-    42      0.152205  10 C  px        
+    29      0.240174   6 C  pz                5      0.183175   1 C  pz        
+    33      0.174970   6 C  pz               38     -0.164442   9 H  s         
+    42      0.152190  10 C  px               39     -0.146008   9 H  s         
+    23      0.143113   5 H  s                 9      0.132479   1 C  pz        
+    14      0.129418   2 C  pz               24      0.125463   5 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.920115D-01
+ Vector   12  Occ=2.000000D+00  E=-3.920108D-01
               MO Center= -4.8D-01, -8.9D-01, -2.5D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.314225   1 C  pz                9      0.249330   1 C  pz        
-    29     -0.221010   6 C  pz               19     -0.203285   3 H  s         
-    20     -0.186560   3 H  s                33     -0.183215   6 C  pz        
+     5      0.314230   1 C  pz                9      0.249334   1 C  pz        
+    29     -0.221002   6 C  pz               19     -0.203286   3 H  s         
+    20     -0.186563   3 H  s                33     -0.183210   6 C  pz        
+    23      0.148156   5 H  s                34     -0.137593   7 H  s         
+    24      0.132059   5 H  s                38      0.128328   9 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.696869D-01
+ Vector   13  Occ=2.000000D+00  E=-3.696874D-01
               MO Center= -6.3D-01, -7.5D-02,  1.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.279301   1 C  py                8      0.222387   1 C  py        
-    21      0.203360   4 H  s                22      0.191136   4 H  s         
-    42      0.179955  10 C  px               27     -0.150872   6 C  px        
+     4      0.279306   1 C  py                8      0.222391   1 C  py        
+    21      0.203359   4 H  s                22      0.191133   4 H  s         
+    42      0.179957  10 C  px               27     -0.150865   6 C  px        
+    23     -0.140741   5 H  s                24     -0.138012   5 H  s         
+    51      0.135208  12 H  s                52      0.135467  12 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.538236D-01
+ Vector   14  Occ=2.000000D+00  E=-3.538239D-01
               MO Center=  6.1D-01, -3.4D-01, -1.0D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28     -0.252647   6 C  py               13      0.230339   2 C  py        
-    32     -0.207596   6 C  py               43     -0.200764  10 C  py        
-    37     -0.195153   8 H  s                36     -0.188159   8 H  s         
-     3     -0.170103   1 C  px        
+    28     -0.252654   6 C  py               13      0.230342   2 C  py        
+    32     -0.207602   6 C  py               43     -0.200767  10 C  py        
+    37     -0.195149   8 H  s                36     -0.188158   8 H  s         
+     3     -0.170098   1 C  px               17      0.142672   2 C  py        
+    35      0.129357   7 H  s                 4     -0.125466   1 C  py        
 
- Vector   15  Occ=2.000000D+00  E=-3.327384D-01
+ Vector   15  Occ=2.000000D+00  E=-3.327376D-01
               MO Center=  1.4D-01,  2.7D-01, -1.9D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.279026   2 C  px               28      0.200496   6 C  py        
-     3     -0.198038   1 C  px               16      0.198288   2 C  px        
-    27     -0.194596   6 C  px               42     -0.190068  10 C  px        
-    50      0.177930  11 H  s                 7     -0.162534   1 C  px        
-    46     -0.160955  10 C  px               49      0.160406  11 H  s         
+    12      0.279033   2 C  px               28      0.200488   6 C  py        
+     3     -0.198047   1 C  px               16      0.198293   2 C  px        
+    27     -0.194606   6 C  px               42     -0.190060  10 C  px        
+    50      0.177920  11 H  s                 7     -0.162542   1 C  px        
+    46     -0.160949  10 C  px               49      0.160400  11 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.386281D-01
+ Vector   16  Occ=2.000000D+00  E=-2.386288D-01
               MO Center=  4.7D-02,  6.3D-01, -5.6D-02, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.376953  10 C  pz               44      0.348340  10 C  pz        
-    18      0.315367   2 C  pz               14      0.306806   2 C  pz        
+    48      0.376952  10 C  pz               44      0.348340  10 C  pz        
+    18      0.315367   2 C  pz               14      0.306807   2 C  pz        
+    39      0.141848   9 H  s                20      0.126797   3 H  s         
+    24     -0.115502   5 H  s                35     -0.100334   7 H  s         
+    29     -0.095177   6 C  pz               38      0.093820   9 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.992383D-02
+ Vector   17  Occ=0.000000D+00  E= 3.992511D-02
               MO Center= -6.2D-03,  5.4D-01, -4.4D-02, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.639708   2 C  pz               48     -0.640363  10 C  pz        
-    14      0.379831   2 C  pz               20      0.337171   3 H  s         
-    44     -0.335324  10 C  pz               39      0.262316   9 H  s         
-    35     -0.224809   7 H  s                24     -0.221480   5 H  s         
+    18      0.639708   2 C  pz               48     -0.640366  10 C  pz        
+    14      0.379829   2 C  pz               20      0.337170   3 H  s         
+    44     -0.335325  10 C  pz               39      0.262310   9 H  s         
+    35     -0.224821   7 H  s                24     -0.221497   5 H  s         
+     9      0.128449   1 C  pz               46     -0.084070  10 C  px        
 
- Vector   18  Occ=0.000000D+00  E= 1.159226D-01
+ Vector   18  Occ=0.000000D+00  E= 1.159218D-01
               MO Center=  1.6D-01, -5.9D-01, -9.8D-02, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.284787   6 C  s                 6      1.163373   1 C  s         
-    39     -0.805514   9 H  s                35     -0.670427   7 H  s         
-    20     -0.647028   3 H  s                24     -0.643354   5 H  s         
-    45      0.583380  10 C  s                37     -0.564335   8 H  s         
-    22     -0.544506   4 H  s                52     -0.466067  12 H  s         
+    30      1.284806   6 C  s                 6      1.163343   1 C  s         
+    39     -0.805598   9 H  s                35     -0.670434   7 H  s         
+    20     -0.647049   3 H  s                24     -0.643357   5 H  s         
+    45      0.583340  10 C  s                37     -0.564273   8 H  s         
+    22     -0.544453   4 H  s                52     -0.466003  12 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.503250D-01
+ Vector   19  Occ=0.000000D+00  E= 1.503248D-01
               MO Center=  3.2D-01, -1.3D-01, -4.8D-02, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.906214   8 H  s                22      0.891791   4 H  s         
-    32     -0.715844   6 C  py               39     -0.719294   9 H  s         
-     8     -0.587316   1 C  py               35     -0.580903   7 H  s         
-    52      0.561829  12 H  s                47     -0.493367  10 C  py        
-    31     -0.457231   6 C  px               45     -0.445952  10 C  s         
+    37      0.906206   8 H  s                22      0.891888   4 H  s         
+    32     -0.715799   6 C  py               39     -0.719290   9 H  s         
+     8     -0.587274   1 C  py               35     -0.580801   7 H  s         
+    52      0.561835  12 H  s                47     -0.493403  10 C  py        
+    31     -0.457243   6 C  px               45     -0.446029  10 C  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.693768D-01
+ Vector   20  Occ=0.000000D+00  E= 1.693790D-01
               MO Center= -2.1D-01,  7.0D-01,  1.1D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.011078  11 H  s                52     -0.916490  12 H  s         
-    46      0.839176  10 C  px               22      0.740485   4 H  s         
-     7      0.682291   1 C  px               24     -0.493730   5 H  s         
-    37     -0.492786   8 H  s                31      0.475606   6 C  px        
-    35      0.371258   7 H  s                 6      0.359362   1 C  s         
+    50      1.011056  11 H  s                52     -0.916492  12 H  s         
+    46      0.839159  10 C  px               22      0.740418   4 H  s         
+     7      0.682281   1 C  px               24     -0.493815   5 H  s         
+    37     -0.492818   8 H  s                31      0.475634   6 C  px        
+    35      0.371292   7 H  s                 6      0.359516   1 C  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.816542D-01
+ Vector   21  Occ=0.000000D+00  E= 1.816519D-01
               MO Center= -2.4D-01, -9.3D-01,  2.8D-02, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.767695   1 C  s                30     -1.367478   6 C  s         
-    24     -1.123485   5 H  s                20     -0.817738   3 H  s         
-    39      0.817700   9 H  s                37      0.761640   8 H  s         
-    22     -0.535346   4 H  s                 8     -0.395703   1 C  py        
-    35      0.389958   7 H  s                33      0.287506   6 C  pz        
+     6      1.767625   1 C  s                30     -1.367351   6 C  s         
+    24     -1.123491   5 H  s                20     -0.817726   3 H  s         
+    39      0.817759   9 H  s                37      0.761666   8 H  s         
+    22     -0.535303   4 H  s                 8     -0.395743   1 C  py        
+    35      0.389744   7 H  s                33      0.287645   6 C  pz        
 
- Vector   22  Occ=0.000000D+00  E= 1.896058D-01
-              MO Center=  1.6D-01, -7.0D-01, -4.6D-02, r^2= 5.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.896049D-01
+              MO Center=  1.6D-01, -7.0D-01, -4.5D-02, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35     -1.130841   7 H  s                33      1.037067   6 C  pz        
-    39      0.856368   9 H  s                20      0.786181   3 H  s         
-     9      0.694078   1 C  pz               45      0.691538  10 C  s         
-     6     -0.583873   1 C  s                24     -0.565778   5 H  s         
-    18     -0.478617   2 C  pz               22      0.478493   4 H  s         
+    35     -1.130996   7 H  s                33      1.037090   6 C  pz        
+    39      0.856264   9 H  s                20      0.786274   3 H  s         
+     9      0.694141   1 C  pz               45      0.691241  10 C  s         
+     6     -0.583925   1 C  s                24     -0.565791   5 H  s         
+    18     -0.478645   2 C  pz               22      0.478459   4 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 1.990284D-01
+ Vector   23  Occ=0.000000D+00  E= 1.990330D-01
               MO Center=  3.7D-01,  9.0D-01,  1.2D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.731907  10 C  s                30     -1.060905   6 C  s         
-    52     -1.036971  12 H  s                50     -1.020498  11 H  s         
-    37      0.784622   8 H  s                 6     -0.590181   1 C  s         
-    35      0.587827   7 H  s                17     -0.466427   2 C  py        
-    22      0.457254   4 H  s                33     -0.408026   6 C  pz        
+    45      1.732051  10 C  s                30     -1.060978   6 C  s         
+    52     -1.037057  12 H  s                50     -1.020594  11 H  s         
+    37      0.784651   8 H  s                 6     -0.590217   1 C  s         
+    35      0.587651   7 H  s                17     -0.466459   2 C  py        
+    22      0.457365   4 H  s                33     -0.407823   6 C  pz        
 
- Vector   24  Occ=0.000000D+00  E= 2.088902D-01
+ Vector   24  Occ=0.000000D+00  E= 2.088883D-01
               MO Center= -5.1D-01, -1.1D+00, -1.4D-01, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.300668   3 H  s                 9      1.113460   1 C  pz        
-    24     -0.919261   5 H  s                39     -0.809747   9 H  s         
-    35      0.781925   7 H  s                33     -0.740340   6 C  pz        
-    15      0.408149   2 C  s                22     -0.357229   4 H  s         
-    30     -0.334996   6 C  s                 5      0.288309   1 C  pz        
+    20      1.300590   3 H  s                 9      1.113437   1 C  pz        
+    24     -0.919294   5 H  s                39     -0.809711   9 H  s         
+    35      0.781986   7 H  s                33     -0.740351   6 C  pz        
+    15      0.408136   2 C  s                22     -0.357235   4 H  s         
+    30     -0.335099   6 C  s                 5      0.288308   1 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.358481D-01
+ Vector   25  Occ=0.000000D+00  E= 2.358503D-01
               MO Center= -1.3D-01,  2.5D-01,  1.5D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.108683   4 H  s                37     -0.964531   8 H  s         
-     8     -0.883152   1 C  py               50     -0.852010  11 H  s         
-    32      0.824866   6 C  py               52      0.687580  12 H  s         
-    35      0.642086   7 H  s                46     -0.632859  10 C  px        
-    24     -0.619832   5 H  s                30      0.599249   6 C  s         
+    22      1.108671   4 H  s                37     -0.964580   8 H  s         
+     8     -0.883142   1 C  py               50     -0.852003  11 H  s         
+    32      0.824886   6 C  py               52      0.687626  12 H  s         
+    35      0.642050   7 H  s                46     -0.632865  10 C  px        
+    24     -0.619785   5 H  s                30      0.599347   6 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.579071D-01
+ Vector   26  Occ=0.000000D+00  E= 2.579067D-01
               MO Center= -9.0D-02, -3.6D-01,  1.1D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.905779   2 C  s                30     -1.114843   6 C  s         
-    31      1.078635   6 C  px                6     -1.067217   1 C  s         
-     7     -1.021500   1 C  px               45     -0.755541  10 C  s         
-    17     -0.687376   2 C  py                8     -0.527800   1 C  py        
-    47      0.373691  10 C  py               39      0.356667   9 H  s         
+    15      2.905750   2 C  s                30     -1.114819   6 C  s         
+    31      1.078622   6 C  px                6     -1.067195   1 C  s         
+     7     -1.021498   1 C  px               45     -0.755589  10 C  s         
+    17     -0.687380   2 C  py                8     -0.527807   1 C  py        
+    47      0.373664  10 C  py               39      0.356644   9 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.460104D-01
+ Vector   27  Occ=0.000000D+00  E= 3.460111D-01
               MO Center=  1.4D-01,  1.7D-01, -8.7D-03, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.408285   2 C  px               46     -1.493604  10 C  px        
-    30     -1.352088   6 C  s                 6      1.153406   1 C  s         
-    52      1.136389  12 H  s                50     -1.108354  11 H  s         
-    31      1.001039   6 C  px                7      0.980787   1 C  px        
-    32     -0.978682   6 C  py                8      0.887554   1 C  py        
+    16      2.408250   2 C  px               46     -1.493651  10 C  px        
+    30     -1.352045   6 C  s                 6      1.153370   1 C  s         
+    52      1.136447  12 H  s                50     -1.108407  11 H  s         
+    31      1.001026   6 C  px                7      0.980772   1 C  px        
+    32     -0.978668   6 C  py                8      0.887535   1 C  py        
 
- Vector   28  Occ=0.000000D+00  E= 4.377223D-01
-              MO Center=  7.8D-02,  1.2D+00, -5.1D-02, r^2= 3.4D+00
+ Vector   28  Occ=0.000000D+00  E= 4.377241D-01
+              MO Center=  7.8D-02,  1.2D+00, -5.0D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.123260   2 C  py               45     -2.918580  10 C  s         
-    47      2.889966  10 C  py               15      2.329332   2 C  s         
-    31     -0.944291   6 C  px                7      0.831797   1 C  px        
-    37      0.671256   8 H  s                22      0.620303   4 H  s         
-     8     -0.471606   1 C  py               30      0.461331   6 C  s         
+    17      3.123262   2 C  py               45     -2.918599  10 C  s         
+    47      2.889981  10 C  py               15      2.329366   2 C  s         
+    31     -0.944294   6 C  px                7      0.831788   1 C  px        
+    37      0.671251   8 H  s                22      0.620295   4 H  s         
+     8     -0.471601   1 C  py               30      0.461330   6 C  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.481502D-01
+ Vector   29  Occ=0.000000D+00  E= 6.481497D-01
               MO Center= -2.7D-02, -6.3D-01,  3.2D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.649437   6 C  px                7     -0.511713   1 C  px        
-     8      0.494500   1 C  py               27     -0.474567   6 C  px        
-     3      0.442528   1 C  px               15      0.361239   2 C  s         
-    21     -0.362872   4 H  s                36     -0.352575   8 H  s         
-    43      0.308749  10 C  py                4     -0.304968   1 C  py        
+    31      0.649415   6 C  px                7     -0.511700   1 C  px        
+     8      0.494482   1 C  py               27     -0.474560   6 C  px        
+     3      0.442530   1 C  px               15      0.361240   2 C  s         
+    21     -0.362867   4 H  s                36     -0.352580   8 H  s         
+    43      0.308750  10 C  py                4     -0.304960   1 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.888283D-01
+              MO Center= -4.6D-01, -1.1D-01,  5.8D-03, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.701224   1 C  px                8      0.695840   1 C  py        
+    46     -0.686343  10 C  px               32     -0.617760   6 C  py        
+     3     -0.467665   1 C  px                4     -0.468866   1 C  py        
+    17      0.426401   2 C  py               16      0.413883   2 C  px        
+    28      0.395193   6 C  py               42      0.362320  10 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.102166D-01
+              MO Center=  7.1D-02,  3.0D-01, -2.8D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.625133   1 C  pz               44     -0.607321  10 C  pz        
+    48      0.587725  10 C  pz               31      0.560653   6 C  px        
+    17     -0.499553   2 C  py               14     -0.482770   2 C  pz        
+    33      0.436298   6 C  pz                5     -0.343713   1 C  pz        
+    32     -0.307881   6 C  py               45      0.271666  10 C  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.193002D-01
+              MO Center=  2.2D-01, -1.4D-01,  6.2D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.934503   2 C  py                7      0.798170   1 C  px        
+    31     -0.758576   6 C  px               15     -0.563302   2 C  s         
+    28     -0.482642   6 C  py               32      0.468131   6 C  py        
+    27      0.464241   6 C  px               45     -0.460871  10 C  s         
+    43      0.445150  10 C  py                3     -0.435794   1 C  px        
+
+ Vector   33  Occ=0.000000D+00  E= 7.692800D-01
+              MO Center=  1.6D-01, -3.7D-01,  6.3D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.140871   6 C  pz                9     -0.867576   1 C  pz        
+    29     -0.653291   6 C  pz                5      0.505806   1 C  pz        
+    17     -0.411361   2 C  py               48      0.340397  10 C  pz        
+    19     -0.324586   3 H  s                38      0.324260   9 H  s         
+    23      0.312179   5 H  s                44     -0.278924  10 C  pz        
+
+ Vector   34  Occ=0.000000D+00  E= 8.217597D-01
+              MO Center=  1.5D-01,  4.2D-01,  4.9D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.979877   2 C  py               45     -0.774782  10 C  s         
+    48      0.739599  10 C  pz               44     -0.713854  10 C  pz        
+     8     -0.563141   1 C  py               33     -0.529378   6 C  pz        
+    30      0.420244   6 C  s                31     -0.403559   6 C  px        
+    32     -0.400649   6 C  py               14      0.364546   2 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.398260D-01
+              MO Center=  4.5D-01,  7.8D-02,  7.8D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.951097   2 C  px               12     -0.652485   2 C  px        
+    17      0.651699   2 C  py                7      0.645309   1 C  px        
+    45     -0.645559  10 C  s                32     -0.560756   6 C  py        
+     6      0.458332   1 C  s                36     -0.431997   8 H  s         
+    31      0.386490   6 C  px               43      0.367211  10 C  py        
+
+ Vector   36  Occ=0.000000D+00  E= 8.562992D-01
+              MO Center=  1.3D-01,  1.1D+00,  4.9D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51     -0.655318  12 H  s                47      0.648341  10 C  py        
+    16      0.611358   2 C  px                7      0.482468   1 C  px        
+    49     -0.464259  11 H  s                43     -0.459319  10 C  py        
+    13     -0.448705   2 C  py               12     -0.378095   2 C  px        
+     8      0.369410   1 C  py               45      0.352788  10 C  s         
+
+ Vector   37  Occ=0.000000D+00  E= 8.735566D-01
+              MO Center= -4.9D-01,  1.4D-01,  9.2D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.403103   2 C  py               18      0.877944   2 C  pz        
+    31     -0.802370   6 C  px                8     -0.742282   1 C  py        
+     9     -0.697357   1 C  pz               45     -0.669184  10 C  s         
+    30      0.664255   6 C  s                16     -0.587264   2 C  px        
+    14     -0.527111   2 C  pz               20     -0.436821   3 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.305629D-01
+              MO Center= -5.4D-02, -3.0D-01, -4.9D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.404495   6 C  pz                9      1.254672   1 C  pz        
+    18     -1.159401   2 C  pz               17      1.044879   2 C  py        
+    45     -0.758693  10 C  s                 8     -0.698180   1 C  py        
+    24     -0.680389   5 H  s                35     -0.661983   7 H  s         
+    29     -0.598571   6 C  pz                5     -0.532137   1 C  pz        
+
+ Vector   39  Occ=0.000000D+00  E= 9.821744D-01
+              MO Center= -1.4D-01, -8.1D-01, -6.6D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.267415   2 C  py               45     -0.874137  10 C  s         
+     8     -0.705961   1 C  py               35     -0.601657   7 H  s         
+    20     -0.542047   3 H  s                38      0.520558   9 H  s         
+    19      0.502952   3 H  s                 7      0.500153   1 C  px        
+    34      0.468174   7 H  s                13     -0.459887   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.918289D-01
+              MO Center=  3.2D-01, -6.1D-02, -4.2D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.423894   2 C  px               32     -1.281348   6 C  py        
+     8      1.145133   1 C  py               37      0.928355   8 H  s         
+    46     -0.824430  10 C  px                6      0.760845   1 C  s         
+    52      0.726486  12 H  s                30     -0.703295   6 C  s         
+    31     -0.687819   6 C  px               22     -0.673594   4 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.040873D+00
+              MO Center= -8.6D-02, -7.6D-01, -8.4D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.769266   3 H  s                18      0.674668   2 C  pz        
+    39      0.640292   9 H  s                46      0.584609  10 C  px        
+    19     -0.569729   3 H  s                35     -0.556329   7 H  s         
+    38     -0.512636   9 H  s                34      0.507427   7 H  s         
+    23      0.501541   5 H  s                52     -0.476614  12 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.058521D+00
+              MO Center=  1.9D-02,  8.4D-01,  4.9D-02, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.758410  10 C  px               52     -1.273203  12 H  s         
+    50      1.238371  11 H  s                42     -0.871950  10 C  px        
+    24      0.706442   5 H  s                 8      0.622980   1 C  py        
+    32     -0.613636   6 C  py               37      0.576861   8 H  s         
+    35     -0.509212   7 H  s                16     -0.414413   2 C  px        
+
+ Vector   43  Occ=0.000000D+00  E= 1.082259D+00
+              MO Center=  6.5D-02, -6.8D-01, -4.5D-01, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -0.954905   9 H  s                20      0.900349   3 H  s         
+    19     -0.653345   3 H  s                36     -0.628634   8 H  s         
+    38      0.613292   9 H  s                33     -0.592834   6 C  pz        
+    16     -0.536135   2 C  px               24     -0.465919   5 H  s         
+     6     -0.454967   1 C  s                37      0.454951   8 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.085585D+00
+              MO Center= -3.9D-01, -7.1D-01,  3.2D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.804095   5 H  s                46     -0.761334  10 C  px        
+    21      0.672456   4 H  s                23     -0.661026   5 H  s         
+    35     -0.627675   7 H  s                34      0.604815   7 H  s         
+    22     -0.520080   4 H  s                39      0.508812   9 H  s         
+     9     -0.455361   1 C  pz               20     -0.374554   3 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.119068D+00
+              MO Center= -5.2D-01, -3.8D-02,  9.9D-02, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.139386   4 H  s                21     -0.794695   4 H  s         
+    50     -0.607085  11 H  s                 7      0.601931   1 C  px        
+    36     -0.598482   8 H  s                45      0.597706  10 C  s         
+    47      0.545333  10 C  py                6     -0.535044   1 C  s         
+    17     -0.519536   2 C  py                3     -0.516636   1 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.140676D+00
+              MO Center=  7.7D-01, -1.4D-01, -2.7D-02, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.418060   2 C  py               31     -1.282260   6 C  px        
+    47      1.088486  10 C  py               37      1.063490   8 H  s         
+    52     -0.639395  12 H  s                35      0.608200   7 H  s         
+    45     -0.545808  10 C  s                50     -0.536802  11 H  s         
+     6      0.524146   1 C  s                36     -0.513469   8 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.171747D+00
+              MO Center= -1.4D-01, -1.1D-01, -1.7D-03, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.964648   2 C  py               45     -1.550853  10 C  s         
+    47      1.417284  10 C  py                7      1.028187   1 C  px        
+    30      0.977502   6 C  s                13     -0.725608   2 C  py        
+    50     -0.617420  11 H  s                15      0.587799   2 C  s         
+    52     -0.546893  12 H  s                23     -0.512259   5 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.431640D+00
+              MO Center=  8.5D-03,  5.3D-01, -2.6D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      2.375504  10 C  s                41     -1.274783  10 C  s         
+    17     -0.998800   2 C  py               11     -0.931864   2 C  s         
+    15      0.896019   2 C  s                50     -0.635212  11 H  s         
+    52     -0.627327  12 H  s                 2     -0.555912   1 C  s         
+    26     -0.498541   6 C  s                 6      0.492695   1 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.511498D+00
+              MO Center= -2.5D-03,  7.4D-01, -4.2D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      4.113245   2 C  px               46     -2.837600  10 C  px        
+    30     -1.676032   6 C  s                 6      1.388460   1 C  s         
+    12     -0.812603   2 C  px                8      0.787386   1 C  py        
+    50     -0.786390  11 H  s                32     -0.776149   6 C  py        
+    52      0.687804  12 H  s                51      0.682879  12 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.757745D+00
+              MO Center=  4.3D-02,  3.4D-01, -3.9D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      3.519171  10 C  s                 6     -2.224241   1 C  s         
+    17     -1.837487   2 C  py               30     -1.826151   6 C  s         
+    15     -1.501293   2 C  s                41     -1.267293  10 C  s         
+    47     -1.160058  10 C  py                2      1.027459   1 C  s         
+    26      0.979076   6 C  s                11      0.646621   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.893299D+00
+              MO Center=  1.9D-01,  3.2D-02,  4.8D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.181920   2 C  s                30     -2.958830   6 C  s         
+    45     -2.558440  10 C  s                 6     -2.049142   1 C  s         
+    11     -1.657977   2 C  s                26      1.048400   6 C  s         
+    47      0.811948  10 C  py               32     -0.763763   6 C  py        
+     2      0.722230   1 C  s                41      0.539251  10 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.052190D+00
+              MO Center= -1.5D-01, -6.9D-01,  3.8D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.392807   1 C  s                30     -3.835394   6 C  s         
+    16      2.962611   2 C  px                2     -1.563286   1 C  s         
+    26      1.432742   6 C  s                46     -0.988900  10 C  px        
+     7      0.824480   1 C  px               31      0.716598   6 C  px        
+    32     -0.637933   6 C  py               20     -0.485590   3 H  s         
 
 
  center of mass
  --------------
- x =   0.01685337 y =   0.01910525 z =   0.01449839
+ x =   0.01685839 y =   0.01911312 z =   0.01449712
 
  moments of inertia (a.u.)
  ------------------
-         195.914400960499          -4.124946304703          15.256893533335
-          -4.124946304703         213.794788007273           6.224263186448
-          15.256893533335           6.224263186448         382.725161905909
+         195.915129380723          -4.124712868903          15.256414602483
+          -4.124712868903         213.793953287041           6.223625881761
+          15.256414602483           6.223625881761         382.725045215518
 
      Multipole analysis of the density
      ---------------------------------
@@ -32185,72 +50922,18 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.024624     -0.204240     -0.204240      0.383856
-     1   0 1 0     -0.192140      0.234390      0.234390     -0.660919
-     1   0 0 1      0.000345     -0.176274     -0.176274      0.352893
+     1   1 0 0     -0.024614     -0.204299     -0.204299      0.383984
+     1   0 1 0     -0.192109      0.234305      0.234305     -0.660718
+     1   0 0 1      0.000365     -0.176247     -0.176247      0.352860
 
-     2   2 0 0    -18.914228    -75.014033    -75.014033    131.113837
-     2   1 1 0      0.212591     -1.387643     -1.387643      2.987876
-     2   1 0 1     -0.055511      4.852788      4.852788     -9.761086
-     2   0 2 0    -19.541965    -68.382514    -68.382514    117.223064
-     2   0 1 1     -0.137771      1.810324      1.810324     -3.758418
-     2   0 0 2    -20.633945    -16.744236    -16.744236     12.854528
+     2   2 0 0    -18.914195    -75.013718    -75.013718    131.113242
+     2   1 1 0      0.212597     -1.387590     -1.387590      2.987778
+     2   1 0 1     -0.055464      4.852656      4.852656     -9.760776
+     2   0 2 0    -19.541974    -68.382649    -68.382649    117.223324
+     2   0 1 1     -0.137852      1.810121      1.810121     -3.758095
+     2   0 0 2    -20.633939    -16.744269    -16.744269     12.854599
 
 
- Parallel integral file used      23 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.429268  -1.246216   0.244882   -0.000063  -0.001777  -0.002690
-   2 C       0.028477   0.205880   0.066664    0.007172  -0.012123  -0.012103
-   3 H      -2.771299  -2.351099  -1.472846   -0.001211   0.000747   0.002092
-   4 H      -4.017751   0.033981   0.513512    0.003131  -0.001831  -0.000230
-   5 H      -2.381042  -2.576965   1.824779   -0.000103   0.001703  -0.002437
-   6 C       2.351637  -1.373394  -0.127463    0.002253  -0.001559   0.018819
-   7 H       2.513151  -2.713481   1.457009    0.002316   0.006318   0.013241
-   8 H       4.080108  -0.243272  -0.209014    0.001013  -0.001747  -0.000598
-   9 H       1.969638  -2.097775  -2.069184   -0.019943   0.022467  -0.012672
-  10 C       0.142885   2.705542  -0.107288    0.000679  -0.006075  -0.008357
-  11 H      -1.513511   3.866588   0.122770    0.005233  -0.004486   0.004948
-  12 H       1.942177   3.670221  -0.274901   -0.000477  -0.001638  -0.000011
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
- neb: finished bead                     2
- neb: final energy  -156.36235327909122     
- neb: running bead                     3
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
             General Information
             -------------------
           SCF calculation type: DFT
@@ -32265,9 +50948,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -32296,7 +50979,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -32308,315 +50991,699 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.429257  -1.246209   0.244876   -0.000062  -0.001773  -0.002688
+   2 C       0.028485   0.205900   0.066639    0.007173  -0.012114  -0.012108
+   3 H      -2.771299  -2.351111  -1.472856   -0.001212   0.000745   0.002088
+   4 H      -4.017744   0.033981   0.513508    0.003132  -0.001831  -0.000230
+   5 H      -2.381031  -2.576963   1.824784   -0.000104   0.001700  -0.002434
+   6 C       2.351639  -1.373395  -0.127459    0.002258  -0.001558   0.018818
+   7 H       2.513142  -2.713468   1.457035    0.002316   0.006316   0.013244
+   8 H       4.080095  -0.243278  -0.209019    0.001008  -0.001748  -0.000597
+   9 H       1.969623  -2.097781  -2.069190   -0.019943   0.022467  -0.012674
+  10 C       0.142889   2.705558  -0.107268    0.000680  -0.006069  -0.008354
+  11 H      -1.513509   3.866572   0.122763    0.005237  -0.004490   0.004946
+  12 H       1.942168   3.670207  -0.274895   -0.000483  -0.001644  -0.000012
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.01   |
+                 ----------------------------------------
+ neb: finished bead                     2
+ neb: final energy  -156.36235247983211     
+ neb: running bead                     3
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    211.6
-   Time prior to 1st pass:    211.6
+   Time after variat. SCF:     37.9
+   Time prior to 1st pass:     37.9
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215829
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.941D+05 #integrals = 8.839D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1151002
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3265580028 -2.77D+02  7.28D-04  1.04D-03   212.2
- d= 0,ls=0.0,diis     2   -156.3267631004 -2.05D-04  1.87D-04  3.67D-05   212.6
- d= 0,ls=0.0,diis     3   -156.3267640283 -9.28D-07  8.67D-05  3.70D-05   212.8
- d= 0,ls=0.0,diis     4   -156.3267685838 -4.56D-06  2.04D-05  5.59D-07   213.2
- d= 0,ls=0.0,diis     5   -156.3267686347 -5.09D-08  8.11D-06  2.81D-07   213.5
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3267686714 -3.68D-08  1.66D-06  5.61D-09   213.8
- d= 0,ls=0.0,diis     7   -156.3267686723 -8.98D-10  5.91D-07  2.06D-10   214.1
+ d= 0,ls=0.0,diis     1   -156.3265567278 -2.77D+02  7.29D-04  1.03D-03    37.9
+ d= 0,ls=0.0,diis     2   -156.3267617599 -2.05D-04  1.88D-04  3.71D-05    38.0
+ d= 0,ls=0.0,diis     3   -156.3267626602 -9.00D-07  8.72D-05  3.75D-05    38.0
+ d= 0,ls=0.0,diis     4   -156.3267672819 -4.62D-06  2.04D-05  5.52D-07    38.0
+ d= 0,ls=0.0,diis     5   -156.3267673313 -4.94D-08  8.14D-06  2.85D-07    38.1
 
 
-         Total DFT energy =     -156.326768672340
-      One electron energy =     -447.781789335833
-           Coulomb energy =      195.157133070030
-    Exchange-Corr. energy =      -24.599930541395
- Nuclear repulsion energy =      120.897818134859
+         Total DFT energy =     -156.326767331277
+      One electron energy =     -447.782863677335
+           Coulomb energy =      195.158152215675
+    Exchange-Corr. energy =      -24.599975658058
+ Nuclear repulsion energy =      120.897919788440
 
- Numeric. integr. density =       31.999978647820
+ Numeric. integr. density =       31.999978641394
 
-     Total iterative time =      2.5s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.008947D+01
+ Vector    1  Occ=2.000000D+00  E=-1.012716D+01
+              MO Center=  2.7D-02,  8.5D-02,  6.3D-02, r^2= 3.6D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.984399   2 C  s                11      0.111018   2 C  s         
+    15     -0.098641   2 C  s                25     -0.050672   6 C  s         
+    45      0.033102  10 C  s                 1     -0.027010   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.012199D+01
+              MO Center=  1.2D+00, -7.2D-01, -3.1D-03, r^2= 4.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.984493   6 C  s                26      0.111788   6 C  s         
+    30     -0.090705   6 C  s                10      0.049948   2 C  s         
+     1     -0.032941   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011346D+01
+              MO Center= -1.3D+00, -6.8D-01,  1.4D-01, r^2= 3.7D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.985425   1 C  s                 2      0.112538   1 C  s         
+     6     -0.095209   1 C  s                25      0.030843   6 C  s         
+    10      0.028235   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.008948D+01
               MO Center=  9.3D-02,  1.4D+00, -1.4D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985390  10 C  s         
+    40      0.985390  10 C  s                41      0.106937  10 C  s         
+    45     -0.082504  10 C  s                15      0.025297   2 C  s         
 
  Vector    5  Occ=2.000000D+00  E=-8.197184D-01
               MO Center=  1.3D-01, -3.4D-02, -1.8D-02, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.352263   2 C  s                30      0.255805   6 C  s         
-     6      0.203137   1 C  s                45      0.172083  10 C  s         
+    15      0.352261   2 C  s                30      0.255797   6 C  s         
+     6      0.203139   1 C  s                45      0.172090  10 C  s         
     11      0.168904   2 C  s                10     -0.165435   2 C  s         
+    25     -0.109739   6 C  s                26      0.107933   6 C  s         
+    41      0.104585  10 C  s                40     -0.094345  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.961335D-01
+ Vector    6  Occ=2.000000D+00  E=-6.961330D-01
               MO Center= -5.2D-01, -5.6D-01,  8.1D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.545579   1 C  s                30     -0.346334   6 C  s         
-     1     -0.177924   1 C  s                 2      0.168013   1 C  s         
-    12     -0.153103   2 C  px        
+     6      0.545590   1 C  s                30     -0.346305   6 C  s         
+     1     -0.177927   1 C  s                 2      0.168016   1 C  s         
+    12     -0.153099   2 C  px               25      0.113562   6 C  s         
+    21      0.107501   4 H  s                26     -0.106783   6 C  s         
+    19      0.102052   3 H  s                23      0.101473   5 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.750757D-01
+ Vector    7  Occ=2.000000D+00  E=-6.750769D-01
               MO Center=  3.0D-01,  4.5D-01, -2.6D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.419248  10 C  s                30     -0.367919   6 C  s         
-    13      0.205589   2 C  py               41      0.175561  10 C  s         
-    40     -0.168322  10 C  s         
+    45      0.419241  10 C  s                30     -0.367942   6 C  s         
+    13      0.205589   2 C  py               41      0.175559  10 C  s         
+    40     -0.168319  10 C  s                 6     -0.139409   1 C  s         
+    25      0.120765   6 C  s                26     -0.116753   6 C  s         
+    49      0.104499  11 H  s                51      0.092140  12 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.191149D-01
+ Vector    8  Occ=2.000000D+00  E=-5.191127D-01
               MO Center=  2.4D-01,  1.9D-01,  4.7D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468333   2 C  s                45     -0.258729  10 C  s         
-    30     -0.250517   6 C  s                43     -0.184394  10 C  py        
-     6     -0.182778   1 C  s                27     -0.172186   6 C  px        
+    15      0.468333   2 C  s                45     -0.258724  10 C  s         
+    30     -0.250522   6 C  s                43     -0.184400  10 C  py        
+     6     -0.182778   1 C  s                27     -0.172178   6 C  px        
+     3      0.149796   1 C  px               10     -0.125360   2 C  s         
+    11      0.124156   2 C  s                51     -0.117716  12 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.634830D-01
+ Vector    9  Occ=2.000000D+00  E=-4.634829D-01
               MO Center=  3.1D-01, -3.2D-01,  1.2D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.212162   6 C  pz               34      0.166329   7 H  s         
-    42     -0.165371  10 C  px               33      0.160426   6 C  pz        
+    29      0.212168   6 C  pz               34      0.166322   7 H  s         
+    42     -0.165365  10 C  px               33      0.160429   6 C  pz        
+    12     -0.148079   2 C  px                4      0.132879   1 C  py        
+    28     -0.126729   6 C  py               35      0.124472   7 H  s         
+    19     -0.120030   3 H  s                14      0.118828   2 C  pz        
 
- Vector   10  Occ=2.000000D+00  E=-4.476505D-01
+ Vector   10  Occ=2.000000D+00  E=-4.476491D-01
               MO Center=  5.3D-02,  2.4D-01,  3.8D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.237528  10 C  py               13      0.230411   2 C  py        
-    27      0.193175   6 C  px                3     -0.174093   1 C  px        
-    45     -0.173390  10 C  s                17      0.172012   2 C  py        
+    43     -0.237538  10 C  py               13      0.230416   2 C  py        
+    27      0.193159   6 C  px                3     -0.174112   1 C  px        
+    45     -0.173388  10 C  s                17      0.172016   2 C  py        
+    36      0.143144   8 H  s                21      0.137063   4 H  s         
+    31      0.127795   6 C  px               47     -0.126148  10 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.344095D-01
+ Vector   11  Occ=2.000000D+00  E=-4.344122D-01
               MO Center= -1.8D-01,  4.1D-02, -1.0D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.212677  10 C  px                5      0.189446   1 C  pz        
-    23      0.153022   5 H  s         
+    42      0.212693  10 C  px                5      0.189429   1 C  pz        
+    23      0.153022   5 H  s                29      0.146452   6 C  pz        
+    12      0.141943   2 C  px               49     -0.141944  11 H  s         
+     9      0.141151   1 C  pz               46      0.140406  10 C  px        
+    24      0.130481   5 H  s                39     -0.130915   9 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.940521D-01
+ Vector   12  Occ=2.000000D+00  E=-3.940545D-01
               MO Center= -5.5D-01, -6.9D-01, -6.9D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.295565   1 C  pz                9      0.235681   1 C  pz        
-    19     -0.210041   3 H  s                29     -0.194205   6 C  pz        
-    20     -0.192959   3 H  s                33     -0.169683   6 C  pz        
+     5      0.295575   1 C  pz                9      0.235688   1 C  pz        
+    19     -0.210046   3 H  s                29     -0.194200   6 C  pz        
+    20     -0.192964   3 H  s                33     -0.169681   6 C  pz        
+    34     -0.126435   7 H  s                38      0.117555   9 H  s         
+    35     -0.106528   7 H  s                23      0.104764   5 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.711011D-01
+ Vector   13  Occ=2.000000D+00  E=-3.711009D-01
               MO Center= -5.5D-01, -8.5D-02,  1.6D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.270034   1 C  py                8      0.215540   1 C  py        
-    21      0.194088   4 H  s                42      0.187188  10 C  px        
-    22      0.180196   4 H  s                23     -0.160431   5 H  s         
-    24     -0.156486   5 H  s         
+     4      0.270045   1 C  py                8      0.215550   1 C  py        
+    21      0.194072   4 H  s                42      0.187206  10 C  px        
+    22      0.180178   4 H  s                23     -0.160443   5 H  s         
+    24     -0.156500   5 H  s                27     -0.149552   6 C  px        
+    51      0.140434  12 H  s                52      0.139767  12 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.498365D-01
+ Vector   14  Occ=2.000000D+00  E=-3.498351D-01
               MO Center=  3.5D-01, -2.0D-01,  5.0D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.240162   1 C  px               37      0.203468   8 H  s         
-    12     -0.190092   2 C  px               27      0.186021   6 C  px        
-     7      0.183875   1 C  px               36      0.181046   8 H  s         
-    13     -0.173971   2 C  py               28      0.156450   6 C  py        
-    31      0.150708   6 C  px        
+     3      0.240172   1 C  px               37      0.203484   8 H  s         
+    12     -0.190091   2 C  px               27      0.186039   6 C  px        
+     7      0.183882   1 C  px               36      0.181063   8 H  s         
+    13     -0.173959   2 C  py               28      0.156470   6 C  py        
+    31      0.150721   6 C  px               43      0.142322  10 C  py        
 
- Vector   15  Occ=2.000000D+00  E=-3.267695D-01
-              MO Center=  3.9D-01, -8.5D-04, -4.7D-02, r^2= 3.0D+00
+ Vector   15  Occ=2.000000D+00  E=-3.267653D-01
+              MO Center=  3.9D-01, -8.7D-04, -4.7D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.271416   6 C  py               12      0.220378   2 C  px        
-    32      0.214196   6 C  py               16      0.168161   2 C  px        
-    39     -0.165449   9 H  s                50      0.165457  11 H  s         
+    28      0.271420   6 C  py               12      0.220386   2 C  px        
+    32      0.214204   6 C  py               16      0.168169   2 C  px        
+    39     -0.165457   9 H  s                50      0.165454  11 H  s         
+    42     -0.147348  10 C  px               49      0.145949  11 H  s         
+    35     -0.134283   7 H  s                13     -0.131819   2 C  py        
 
- Vector   16  Occ=2.000000D+00  E=-2.265780D-01
+ Vector   16  Occ=2.000000D+00  E=-2.265808D-01
               MO Center=  1.5D-01,  5.7D-01, -1.5D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.378180  10 C  pz               44      0.345067  10 C  pz        
-    18      0.307259   2 C  pz               14      0.279909   2 C  pz        
-    39      0.180492   9 H  s         
+    48      0.378181  10 C  pz               44      0.345072  10 C  pz        
+    18      0.307256   2 C  pz               14      0.279907   2 C  pz        
+    39      0.180493   9 H  s                29     -0.133073   6 C  pz        
+    33     -0.129221   6 C  pz               20      0.119142   3 H  s         
+    38      0.110220   9 H  s                24     -0.096015   5 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 4.009805D-02
+ Vector   17  Occ=0.000000D+00  E= 4.010149D-02
               MO Center= -2.5D-02,  4.9D-01, -1.2D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.663422   2 C  pz               48     -0.622521  10 C  pz        
-    20      0.406373   3 H  s                14      0.381350   2 C  pz        
-    39      0.327998   9 H  s                44     -0.316999  10 C  pz        
-    35     -0.175032   7 H  s                24     -0.168881   5 H  s         
-    45      0.162493  10 C  s         
+    18      0.663434   2 C  pz               48     -0.622529  10 C  pz        
+    20      0.406371   3 H  s                14      0.381352   2 C  pz        
+    39      0.327967   9 H  s                44     -0.317001  10 C  pz        
+    35     -0.175055   7 H  s                24     -0.168914   5 H  s         
+    45      0.162482  10 C  s                 9      0.147230   1 C  pz        
 
- Vector   18  Occ=0.000000D+00  E= 9.099547D-02
+ Vector   18  Occ=0.000000D+00  E= 9.099111D-02
               MO Center=  7.1D-01, -8.9D-01, -4.1D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.190564   6 C  s                39     -1.101784   9 H  s         
-    35     -0.659895   7 H  s                 6      0.635637   1 C  s         
-    24     -0.447902   5 H  s                32     -0.432273   6 C  py        
-    20     -0.428955   3 H  s                33     -0.398267   6 C  pz        
-    45      0.336643  10 C  s                 8     -0.274126   1 C  py        
+    30      1.190554   6 C  s                39     -1.101853   9 H  s         
+    35     -0.659827   7 H  s                 6      0.635598   1 C  s         
+    24     -0.447861   5 H  s                32     -0.432261   6 C  py        
+    20     -0.428968   3 H  s                33     -0.398320   6 C  pz        
+    45      0.336606  10 C  s                 8     -0.274125   1 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.389480D-01
+ Vector   19  Occ=0.000000D+00  E= 1.389488D-01
               MO Center=  1.4D-01,  2.0D-01,  1.1D-02, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.127234   1 C  s                22     -0.988608   4 H  s         
-    37     -0.985495   8 H  s                52     -0.683130  12 H  s         
-    45      0.584553  10 C  s                31      0.542398   6 C  px        
-    47      0.523961  10 C  py               50     -0.461139  11 H  s         
-    39      0.452616   9 H  s                32      0.449716   6 C  py        
+     6      1.127311   1 C  s                22     -0.988639   4 H  s         
+    37     -0.985453   8 H  s                52     -0.683145  12 H  s         
+    45      0.584602  10 C  s                31      0.542392   6 C  px        
+    47      0.523965  10 C  py               50     -0.461174  11 H  s         
+    39      0.452583   9 H  s                32      0.449679   6 C  py        
 
- Vector   20  Occ=0.000000D+00  E= 1.700214D-01
+ Vector   20  Occ=0.000000D+00  E= 1.700229D-01
               MO Center=  8.3D-02,  5.4D-01,  8.4D-02, r^2= 5.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.969535  11 H  s                52     -0.836203  12 H  s         
-    46      0.790503  10 C  px               22      0.741386   4 H  s         
-     7      0.696293   1 C  px               37     -0.676319   8 H  s         
-    35      0.640518   7 H  s                33     -0.495863   6 C  pz        
-    31      0.436502   6 C  px               39     -0.303122   9 H  s         
+    50      0.969540  11 H  s                52     -0.836293  12 H  s         
+    46      0.790547  10 C  px               22      0.741476   4 H  s         
+     7      0.696362   1 C  px               37     -0.676297   8 H  s         
+    35      0.640372   7 H  s                33     -0.495715   6 C  pz        
+    31      0.436526   6 C  px               39     -0.302969   9 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.730190D-01
+ Vector   21  Occ=0.000000D+00  E= 1.730171D-01
               MO Center= -4.5D-01, -9.9D-01,  3.4D-01, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.418049   5 H  s                 6     -1.003022   1 C  s         
-     8      0.762383   1 C  py               39     -0.734202   9 H  s         
-    33     -0.653882   6 C  pz               35      0.564690   7 H  s         
-    30      0.548611   6 C  s                37     -0.473043   8 H  s         
-    22     -0.465520   4 H  s                20      0.397172   3 H  s         
+    24      1.418086   5 H  s                 6     -1.003172   1 C  s         
+     8      0.762400   1 C  py               39     -0.734186   9 H  s         
+    33     -0.653859   6 C  pz               35      0.564650   7 H  s         
+    30      0.548710   6 C  s                37     -0.473185   8 H  s         
+    22     -0.465382   4 H  s                20      0.397291   3 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.833432D-01
+ Vector   22  Occ=0.000000D+00  E= 1.833437D-01
               MO Center= -9.7D-03, -7.9D-01,  4.8D-02, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.506602   1 C  s                35      1.180802   7 H  s         
-    20     -1.073471   3 H  s                30     -0.938832   6 C  s         
-    33     -0.717104   6 C  pz               22     -0.587486   4 H  s         
-    37      0.484651   8 H  s                45     -0.470924  10 C  s         
-    52      0.427975  12 H  s                 9     -0.398604   1 C  pz        
+     6      1.506498   1 C  s                35      1.180833   7 H  s         
+    20     -1.073511   3 H  s                30     -0.938648   6 C  s         
+    33     -0.717163   6 C  pz               22     -0.587421   4 H  s         
+    37      0.484506   8 H  s                45     -0.471053  10 C  s         
+    52      0.428045  12 H  s                 9     -0.398727   1 C  pz        
 
- Vector   23  Occ=0.000000D+00  E= 2.019231D-01
+ Vector   23  Occ=0.000000D+00  E= 2.019268D-01
               MO Center=  6.2D-01,  1.0D+00,  5.4D-02, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.768524  10 C  s                30     -1.283358   6 C  s         
-    52     -1.103907  12 H  s                50     -1.054432  11 H  s         
-    37      0.882179   8 H  s                35      0.594268   7 H  s         
-     6     -0.527373   1 C  s                17     -0.496499   2 C  py        
-    47      0.421369  10 C  py               15      0.342255   2 C  s         
+    45      1.768479  10 C  s                30     -1.283455   6 C  s         
+    52     -1.103861  12 H  s                50     -1.054404  11 H  s         
+    37      0.882265   8 H  s                35      0.594346   7 H  s         
+     6     -0.527277   1 C  s                17     -0.496499   2 C  py        
+    47      0.421341  10 C  py               15      0.342260   2 C  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.098887D-01
+ Vector   24  Occ=0.000000D+00  E= 2.098889D-01
               MO Center= -9.7D-01, -9.0D-01, -1.4D-01, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.411672   3 H  s                 9      1.228081   1 C  pz        
-    24     -0.911981   5 H  s                22     -0.689907   4 H  s         
-    15      0.539601   2 C  s                35      0.509474   7 H  s         
-    45     -0.472539  10 C  s                39     -0.468946   9 H  s         
-    30     -0.455322   6 C  s                33     -0.383328   6 C  pz        
+    20      1.411599   3 H  s                 9      1.228049   1 C  pz        
+    24     -0.912000   5 H  s                22     -0.689912   4 H  s         
+    15      0.539616   2 C  s                35      0.509590   7 H  s         
+    45     -0.472634  10 C  s                39     -0.469000   9 H  s         
+    30     -0.455361   6 C  s                33     -0.383412   6 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.387664D-01
+ Vector   25  Occ=0.000000D+00  E= 2.387674D-01
               MO Center= -1.9D-01,  2.7D-01,  1.9D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.057028   4 H  s                50     -0.959202  11 H  s         
-     8     -0.876259   1 C  py               37     -0.869497   8 H  s         
-    32      0.790423   6 C  py               35      0.720443   7 H  s         
-    24     -0.708434   5 H  s                52      0.688767  12 H  s         
-    46     -0.672529  10 C  px               30      0.591352   6 C  s         
+    22      1.057057   4 H  s                50     -0.959222  11 H  s         
+     8     -0.876257   1 C  py               37     -0.869505   8 H  s         
+    32      0.790426   6 C  py               35      0.720426   7 H  s         
+    24     -0.708376   5 H  s                52      0.688742  12 H  s         
+    46     -0.672519  10 C  px               30      0.591385   6 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.625071D-01
+ Vector   26  Occ=0.000000D+00  E= 2.625076D-01
               MO Center= -2.3D-01, -3.5D-01,  7.7D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.934216   2 C  s                 6     -1.145894   1 C  s         
-     7     -1.075568   1 C  px               31      1.060689   6 C  px        
-    30     -1.015733   6 C  s                45     -0.746697  10 C  s         
-    17     -0.701044   2 C  py                8     -0.577569   1 C  py        
-    50      0.427620  11 H  s                47      0.349133  10 C  py        
+    15      2.934184   2 C  s                 6     -1.145870   1 C  s         
+     7     -1.075551   1 C  px               31      1.060684   6 C  px        
+    30     -1.015735   6 C  s                45     -0.746709  10 C  s         
+    17     -0.701048   2 C  py                8     -0.577580   1 C  py        
+    50      0.427640  11 H  s                47      0.349110  10 C  py        
 
- Vector   27  Occ=0.000000D+00  E= 3.480951D-01
+ Vector   27  Occ=0.000000D+00  E= 3.480973D-01
               MO Center=  2.8D-01,  1.3D-01, -2.9D-02, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.450694   2 C  px               30     -1.552303   6 C  s         
-    46     -1.463864  10 C  px                6      1.132001   1 C  s         
-    52      1.133622  12 H  s                31      1.117309   6 C  px        
-    50     -1.065079  11 H  s                32     -1.021369   6 C  py        
-     7      0.934783   1 C  px                8      0.842101   1 C  py        
+    16      2.450672   2 C  px               30     -1.552237   6 C  s         
+    46     -1.463905  10 C  px                6      1.132005   1 C  s         
+    52      1.133663  12 H  s                31      1.117276   6 C  px        
+    50     -1.065128  11 H  s                32     -1.021337   6 C  py        
+     7      0.934786   1 C  px                8      0.842106   1 C  py        
 
- Vector   28  Occ=0.000000D+00  E= 4.323464D-01
+ Vector   28  Occ=0.000000D+00  E= 4.323523D-01
               MO Center=  1.1D-01,  1.1D+00, -1.2D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.104956   2 C  py               45     -2.927419  10 C  s         
-    47      2.817770  10 C  py               15      2.272234   2 C  s         
-    31     -0.986741   6 C  px                7      0.801769   1 C  px        
-    37      0.692237   8 H  s                22      0.575119   4 H  s         
-    30      0.491074   6 C  s                52     -0.486493  12 H  s         
+    17      3.104991   2 C  py               45     -2.927495  10 C  s         
+    47      2.817839  10 C  py               15      2.272346   2 C  s         
+    31     -0.986721   6 C  px                7      0.801781   1 C  px        
+    37      0.692229   8 H  s                22      0.575114   4 H  s         
+    30      0.491040   6 C  s                52     -0.486497  12 H  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.474652D-01
+ Vector   29  Occ=0.000000D+00  E= 6.474663D-01
               MO Center= -6.6D-02, -6.6D-01,  6.6D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.675765   6 C  px                8      0.547643   1 C  py        
-    27     -0.493052   6 C  px                7     -0.471958   1 C  px        
-     3      0.431098   1 C  px               15      0.369362   2 C  s         
-    21     -0.369998   4 H  s                36     -0.326547   8 H  s         
-     4     -0.318010   1 C  py               43      0.295189  10 C  py        
+    31      0.675743   6 C  px                8      0.547664   1 C  py        
+    27     -0.493042   6 C  px                7     -0.471930   1 C  px        
+     3      0.431096   1 C  px               15      0.369380   2 C  s         
+    21     -0.369994   4 H  s                36     -0.326549   8 H  s         
+     4     -0.318016   1 C  py               43      0.295186  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.828548D-01
+              MO Center= -6.0D-01, -1.5D-01, -1.8D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.758261   1 C  px                8      0.603418   1 C  py        
+    46     -0.598582  10 C  px               17      0.590109   2 C  py        
+    32     -0.533805   6 C  py                3     -0.508424   1 C  px        
+     4     -0.443611   1 C  py                6      0.377859   1 C  s         
+     9     -0.378044   1 C  pz               15     -0.366347   2 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.223662D-01
+              MO Center= -4.6D-01,  1.8D-01,  1.4D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.705079   1 C  pz               44     -0.577982  10 C  pz        
+     7      0.569346   1 C  px               48      0.501537  10 C  pz        
+    14     -0.470258   2 C  pz               17      0.423442   2 C  py        
+     5     -0.397679   1 C  pz               19      0.363234   3 H  s         
+     3     -0.321917   1 C  px                8      0.321906   1 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.258829D-01
+              MO Center=  7.1D-01, -2.1D-01, -6.2D-02, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.929820   2 C  py               31     -0.914215   6 C  px        
+    32      0.614081   6 C  py               28     -0.562222   6 C  py        
+    45     -0.506370  10 C  s                 7      0.498151   1 C  px        
+    15     -0.494065   2 C  s                27      0.494793   6 C  px        
+    43      0.451276  10 C  py               30      0.383448   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.747746D-01
+              MO Center=  4.8D-01, -5.9D-02, -8.5D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.082332   6 C  pz               17     -0.817054   2 C  py        
+    29     -0.639285   6 C  pz               48      0.637763  10 C  pz        
+     9     -0.498150   1 C  pz               44     -0.475272  10 C  pz        
+    45      0.456686  10 C  s                18     -0.452268   2 C  pz        
+    31      0.415943   6 C  px               30     -0.412983   6 C  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.048432D-01
+              MO Center=  3.8D-02,  9.0D-02,  2.5D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.343511   2 C  py               45     -0.933816  10 C  s         
+     8     -0.782211   1 C  py                9     -0.585942   1 C  pz        
+    44     -0.587972  10 C  pz               30      0.506084   6 C  s         
+     6      0.429836   1 C  s                46      0.426029  10 C  px        
+    48      0.416744  10 C  pz               32     -0.407430   6 C  py        
+
+ Vector   35  Occ=0.000000D+00  E= 8.318568D-01
+              MO Center=  7.2D-01, -3.0D-02,  1.8D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.640981   2 C  pz               16      0.606540   2 C  px        
+    33      0.600302   6 C  pz               39      0.539387   9 H  s         
+    48     -0.529122  10 C  pz               31      0.520123   6 C  px        
+    12     -0.500384   2 C  px                9     -0.494486   1 C  pz        
+    14     -0.464496   2 C  pz               34     -0.434218   7 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.612194D-01
+              MO Center= -1.0D-01,  1.1D+00,  2.2D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      0.684387  11 H  s                16      0.670775   2 C  px        
+    17     -0.648995   2 C  py               47     -0.572643  10 C  py        
+    31      0.541394   6 C  px               51      0.535954  12 H  s         
+    13      0.514195   2 C  py               18     -0.406447   2 C  pz        
+     9      0.371053   1 C  pz               30     -0.362885   6 C  s         
+
+ Vector   37  Occ=0.000000D+00  E= 8.688923D-01
+              MO Center= -2.4D-01,  6.9D-02,  1.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.012301   2 C  px                7      0.746711   1 C  px        
+    18     -0.636881   2 C  pz                8      0.555306   1 C  py        
+    12     -0.518907   2 C  px               31      0.478567   6 C  px        
+    47      0.451220  10 C  py               14      0.447807   2 C  pz        
+    39     -0.433896   9 H  s                51     -0.395816  12 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.212563D-01
+              MO Center= -9.5D-02, -4.1D-01, -1.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.275376   6 C  pz                9      1.189731   1 C  pz        
+    17      1.139793   2 C  py               18     -1.047808   2 C  pz        
+     8     -0.850387   1 C  py               45     -0.809448  10 C  s         
+    39      0.717908   9 H  s                24     -0.710019   5 H  s         
+    35     -0.643835   7 H  s                16     -0.640456   2 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 9.822789D-01
+              MO Center=  8.5D-01, -7.9D-02, -1.4D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.432412   2 C  px               32     -1.335637   6 C  py        
+    37      1.111451   8 H  s                46     -1.001276  10 C  px        
+     6      0.886237   1 C  s                52      0.811426  12 H  s         
+    35     -0.722949   7 H  s                31     -0.683630   6 C  px        
+     8      0.599457   1 C  py               39     -0.561116   9 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.935960D-01
+              MO Center= -5.0D-01, -6.2D-01, -1.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.144280   1 C  py               17     -1.085502   2 C  py        
+    20      0.809895   3 H  s                45      0.785881  10 C  s         
+    22     -0.718259   4 H  s                 4     -0.634984   1 C  py        
+     7     -0.593580   1 C  px               19     -0.542708   3 H  s         
+    38     -0.517588   9 H  s                30     -0.497505   6 C  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.023176D+00
+              MO Center=  3.0D-01, -6.9D-01,  2.0D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.841685   7 H  s                34     -0.734363   7 H  s         
+    39     -0.652912   9 H  s                18     -0.641725   2 C  pz        
+     8     -0.568688   1 C  py               22      0.551394   4 H  s         
+    32      0.479292   6 C  py               23     -0.396187   5 H  s         
+    38      0.369352   9 H  s                29      0.353316   6 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.061627D+00
+              MO Center= -1.8D-01,  3.0D-01,  1.0D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.494774  10 C  px               52     -1.117192  12 H  s         
+    50      1.074083  11 H  s                24      0.948671   5 H  s         
+    42     -0.745004  10 C  px               35     -0.683355   7 H  s         
+    32     -0.569254   6 C  py               37      0.560953   8 H  s         
+     8      0.549759   1 C  py               20     -0.514911   3 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077719D+00
+              MO Center= -3.1D-01, -3.0D-01, -3.8D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.058497   3 H  s                39     -0.784154   9 H  s         
+    19     -0.715714   3 H  s                52     -0.704853  12 H  s         
+    46      0.696845  10 C  px               50      0.684177  11 H  s         
+    24     -0.590312   5 H  s                38      0.488480   9 H  s         
+     6     -0.466925   1 C  s                36     -0.453355   8 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.088198D+00
+              MO Center= -8.4D-01, -4.2D-01,  2.5D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.870544  10 C  px               21      0.860151   4 H  s         
+    22     -0.667190   4 H  s                23     -0.617850   5 H  s         
+    24      0.563540   5 H  s                32      0.549899   6 C  py        
+    16     -0.476635   2 C  px               31      0.478134   6 C  px        
+    52      0.437647  12 H  s                 8     -0.428516   1 C  py        
+
+ Vector   45  Occ=0.000000D+00  E= 1.128229D+00
+              MO Center= -6.8D-01, -6.8D-01,  3.0D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22     -1.119723   4 H  s                17      1.043491   2 C  py        
+    31     -1.037090   6 C  px                7     -0.785248   1 C  px        
+    45     -0.724658  10 C  s                 6      0.704892   1 C  s         
+    21      0.667013   4 H  s                34     -0.655678   7 H  s         
+     3      0.609592   1 C  px               35      0.583804   7 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.141504D+00
+              MO Center=  7.9D-01,  6.3D-01, -7.3D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.456737  10 C  py               17      1.323188   2 C  py        
+    50     -0.975188  11 H  s                37      0.968692   8 H  s         
+    31     -0.892838   6 C  px               52     -0.803208  12 H  s         
+    36     -0.686684   8 H  s                43     -0.641444  10 C  py        
+    32      0.565467   6 C  py               16     -0.500511   2 C  px        
+
+ Vector   47  Occ=0.000000D+00  E= 1.188751D+00
+              MO Center=  3.8D-01, -2.7D-01, -6.9D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.960374   2 C  py               45     -1.762196  10 C  s         
+    47      1.117041  10 C  py               30      0.963422   6 C  s         
+     7      0.856549   1 C  px               15      0.783349   2 C  s         
+    13     -0.705493   2 C  py                6      0.649432   1 C  s         
+    16      0.626451   2 C  px               36      0.541478   8 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.450504D+00
+              MO Center= -7.2D-02,  5.2D-01, -6.9D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      2.517317  10 C  s                41     -1.275630  10 C  s         
+    17     -1.111246   2 C  py               11     -0.893915   2 C  s         
+    15      0.768334   2 C  s                16     -0.766186   2 C  px        
+    52     -0.726592  12 H  s                 2     -0.630488   1 C  s         
+    30      0.632703   6 C  s                50     -0.549270  11 H  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.491200D+00
+              MO Center=  2.4D-02,  8.0D-01, -1.0D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      4.002838   2 C  px               46     -2.749845  10 C  px        
+    30     -2.074847   6 C  s                 6      1.539331   1 C  s         
+    50     -0.877545  11 H  s                12     -0.773887   2 C  px        
+     8      0.703958   1 C  py               51      0.701445  12 H  s         
+    45      0.696434  10 C  s                49     -0.654755  11 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.771827D+00
+              MO Center=  1.1D-01,  5.9D-02, -2.8D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.757822   1 C  s                45     -2.629862  10 C  s         
+    30      2.232555   6 C  s                17      1.488454   2 C  py        
+    26     -1.195825   6 C  s                 2     -1.181683   1 C  s         
+    41      1.053762  10 C  s                47      0.939191  10 C  py        
+    22     -0.502224   4 H  s                16      0.478243   2 C  px        
+
+ Vector   51  Occ=0.000000D+00  E= 1.842659D+00
+              MO Center=  4.4D-01,  1.5D-01,  8.6D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.056294   2 C  s                30     -3.167592   6 C  s         
+    45     -3.180740  10 C  s                11     -1.647904   2 C  s         
+    16      1.151702   2 C  px               26      1.093581   6 C  s         
+    47      0.985589  10 C  py               17      0.873832   2 C  py        
+    32     -0.858173   6 C  py               41      0.771249  10 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.051849D+00
+              MO Center= -3.8D-01, -6.1D-01,  3.6D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.546506   1 C  s                30     -2.718799   6 C  s         
+    16      2.354536   2 C  px               15     -1.966010   2 C  s         
+     2     -1.622600   1 C  s                26      1.181343   6 C  s         
+     7      0.844676   1 C  px               45      0.807307  10 C  s         
+    11      0.761682   2 C  s                46     -0.576543  10 C  px        
 
 
  center of mass
  --------------
- x =   0.03217426 y =  -0.01084389 z =   0.02255444
+ x =   0.03217384 y =  -0.01084240 z =   0.02254691
 
  moments of inertia (a.u.)
  ------------------
-         192.166866488802          -8.102508270079          11.728571837382
-          -8.102508270079         212.559709368471          15.817119352622
-          11.728571837382          15.817119352622         374.711970238966
+         192.167017387884          -8.102699700073          11.728198057781
+          -8.102699700073         212.558977528060          15.816010312728
+          11.728198057781          15.816010312728         374.711893251458
 
      Multipole analysis of the density
      ---------------------------------
@@ -32625,72 +51692,18 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.044173     -0.409365     -0.409365      0.774556
-     1   0 1 0     -0.208910      0.607873      0.607873     -1.424656
-     1   0 0 1      0.031545     -0.263393     -0.263393      0.558331
+     1   1 0 0     -0.044159     -0.409352     -0.409352      0.774545
+     1   0 1 0     -0.208917      0.607851      0.607851     -1.424618
+     1   0 0 1      0.031650     -0.263245     -0.263245      0.558139
 
-     2   2 0 0    -18.993399    -74.021610    -74.021610    129.049821
-     2   1 1 0      0.390579     -2.761021     -2.761021      5.912621
-     2   1 0 1      0.146344      3.810836      3.810836     -7.475328
-     2   0 2 0    -20.017580    -66.751676    -66.751676    113.485772
-     2   0 1 1     -0.380120      4.679341      4.679341     -9.738802
-     2   0 0 2    -20.556265    -17.280896    -17.280896     14.005528
+     2   2 0 0    -18.993331    -74.021395    -74.021395    129.049460
+     2   1 1 0      0.390522     -2.761126     -2.761126      5.912775
+     2   1 0 1      0.146474      3.810768      3.810768     -7.475061
+     2   0 2 0    -20.017653    -66.751743    -66.751743    113.485832
+     2   0 1 1     -0.380273      4.678994      4.678994     -9.738261
+     2   0 0 2    -20.556324    -17.280884    -17.280884     14.005445
 
 
- Parallel integral file used      23 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.403147  -1.295173   0.267343    0.000489  -0.003412  -0.005166
-   2 C       0.046249   0.165750   0.119353    0.017197  -0.026054  -0.024511
-   3 H      -2.795247  -2.308556  -1.490483   -0.001910   0.001180   0.003688
-   4 H      -3.964956  -0.016837   0.623879    0.006004  -0.003211  -0.000769
-   5 H      -2.342373  -2.698334   1.773473   -0.000351   0.002915  -0.004065
-   6 C       2.353574  -1.370556  -0.006319    0.003364  -0.001330   0.045067
-   7 H       2.480701  -2.773576   1.548636    0.004444   0.009035   0.026076
-   8 H       4.098094  -0.258287  -0.010947    0.003303  -0.002126   0.000089
-   9 H       1.715117  -1.588695  -2.175697   -0.043526   0.043648  -0.034136
-  10 C       0.175195   2.639045  -0.262494    0.001448  -0.010173  -0.015989
-  11 H      -1.442002   3.821558   0.017202    0.010075  -0.007803   0.009597
-  12 H       1.993997   3.563674  -0.435027   -0.000537  -0.002668   0.000119
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
- neb: finished bead                     3
- neb: final energy  -156.32676867234034     
- neb: running bead                     4
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
             General Information
             -------------------
           SCF calculation type: DFT
@@ -32705,9 +51718,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -32736,7 +51749,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -32748,319 +51761,699 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.403146  -1.295175   0.267327    0.000489  -0.003413  -0.005170
+   2 C       0.046241   0.165763   0.119314    0.017193  -0.026040  -0.024517
+   3 H      -2.795249  -2.308570  -1.490489   -0.001909   0.001181   0.003689
+   4 H      -3.964948  -0.016838   0.623875    0.006005  -0.003210  -0.000768
+   5 H      -2.342360  -2.698328   1.773478   -0.000352   0.002912  -0.004061
+   6 C       2.353571  -1.370564  -0.006329    0.003363  -0.001333   0.045050
+   7 H       2.480696  -2.773549   1.548675    0.004445   0.009033   0.026083
+   8 H       4.098086  -0.258291  -0.010954    0.003303  -0.002125   0.000091
+   9 H       1.715106  -1.588696  -2.175688   -0.043525   0.043651  -0.034127
+  10 C       0.175203   2.639050  -0.262468    0.001449  -0.010177  -0.015983
+  11 H      -1.441997   3.821545   0.017195    0.010077  -0.007807   0.009596
+  12 H       1.993999   3.563665  -0.435018   -0.000540  -0.002670   0.000118
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ neb: finished bead                     3
+ neb: final energy  -156.32676733127738     
+ neb: running bead                     4
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    214.7
-   Time prior to 1st pass:    214.7
+   Time after variat. SCF:     38.4
+   Time prior to 1st pass:     38.4
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215829
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.954D+05 #integrals = 8.872D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1151002
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2605219902 -2.77D+02  8.05D-04  9.37D-04   215.6
- d= 0,ls=0.0,diis     2   -156.2607333269 -2.11D-04  1.81D-04  2.53D-05   215.9
- d= 0,ls=0.0,diis     3   -156.2607330103  3.17D-07  1.03D-04  3.75D-05   216.2
- d= 0,ls=0.0,diis     4   -156.2607375375 -4.53D-06  3.43D-05  1.87D-06   216.5
- d= 0,ls=0.0,diis     5   -156.2607377823 -2.45D-07  9.69D-06  3.76D-07   216.8
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2607378303 -4.81D-08  2.47D-06  9.25D-09   217.1
- d= 0,ls=0.0,diis     7   -156.2607378318 -1.50D-09  1.68D-06  1.55D-09   217.4
+ d= 0,ls=0.0,diis     1   -156.2605208755 -2.77D+02  8.05D-04  9.37D-04    38.4
+ d= 0,ls=0.0,diis     2   -156.2607320419 -2.11D-04  1.84D-04  2.64D-05    38.5
+ d= 0,ls=0.0,diis     3   -156.2607314176  6.24D-07  1.07D-04  4.09D-05    38.5
+ d= 0,ls=0.0,diis     4   -156.2607363823 -4.96D-06  3.45D-05  1.89D-06    38.5
+ d= 0,ls=0.0,diis     5   -156.2607366304 -2.48D-07  9.76D-06  3.81D-07    38.6
 
 
-         Total DFT energy =     -156.260737831820
-      One electron energy =     -448.040281210956
-           Coulomb energy =      195.253414746157
-    Exchange-Corr. energy =      -24.564144841262
- Nuclear repulsion energy =      121.090273474240
+         Total DFT energy =     -156.260736630391
+      One electron energy =     -448.040428919458
+           Coulomb energy =      195.253393456649
+    Exchange-Corr. energy =      -24.564132477382
+ Nuclear repulsion energy =      121.090431309800
 
- Numeric. integr. density =       32.000030488956
+ Numeric. integr. density =       32.000030498637
 
-     Total iterative time =      2.6s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
+ Vector    1  Occ=2.000000D+00  E=-1.013659D+01
+              MO Center=  1.0D-01,  1.6D-02,  6.5D-02, r^2= 1.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.959966   2 C  s                25     -0.225429   6 C  s         
+    11      0.109778   2 C  s                15     -0.102316   2 C  s         
+    30      0.036471   6 C  s                45      0.030688  10 C  s         
+    26     -0.025528   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.013553D+01
+              MO Center=  1.2D+00, -6.8D-01,  8.7D-02, r^2= 1.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.959858   6 C  s                10      0.225634   2 C  s         
+    26      0.107028   6 C  s                30     -0.077464   6 C  s         
+    11      0.025818   2 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011600D+01
+              MO Center= -1.3D+00, -7.1D-01,  1.5D-01, r^2= 3.0D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.986069   1 C  s                 2      0.112659   1 C  s         
+     6     -0.095445   1 C  s         
+
  Vector    4  Occ=2.000000D+00  E=-1.008068D+01
               MO Center=  1.1D-01,  1.4D+00, -2.2D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985491  10 C  s         
+    40      0.985491  10 C  s                41      0.107209  10 C  s         
+    45     -0.082729  10 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.296022D-01
+ Vector    5  Occ=2.000000D+00  E=-8.296088D-01
               MO Center=  1.6D-01, -6.9D-02, -2.2D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.393060   2 C  s                30      0.232256   6 C  s         
-     6      0.189859   1 C  s                10     -0.169749   2 C  s         
-    11      0.167033   2 C  s         
+    15      0.393067   2 C  s                30      0.232254   6 C  s         
+     6      0.189860   1 C  s                10     -0.169750   2 C  s         
+    11      0.167033   2 C  s                45      0.147931  10 C  s         
+    25     -0.109537   6 C  s                26      0.109615   6 C  s         
+    41      0.098470  10 C  s                 2      0.089758   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.997284D-01
+ Vector    6  Occ=2.000000D+00  E=-6.997328D-01
               MO Center= -6.2D-01, -5.6D-01,  1.1D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.557224   1 C  s                30     -0.293396   6 C  s         
-     1     -0.183037   1 C  s                 2      0.173335   1 C  s         
-    12     -0.156688   2 C  px        
+     6      0.557228   1 C  s                30     -0.293390   6 C  s         
+     1     -0.183038   1 C  s                 2      0.173336   1 C  s         
+    12     -0.156689   2 C  px               21      0.109894   4 H  s         
+    19      0.106113   3 H  s                23      0.105011   5 H  s         
+    25      0.100387   6 C  s                26     -0.096399   6 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.695931D-01
-              MO Center=  3.7D-01,  4.3D-01, -9.2D-04, r^2= 2.4D+00
+ Vector    7  Occ=2.000000D+00  E=-6.695928D-01
+              MO Center=  3.7D-01,  4.3D-01, -9.4D-04, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.415984  10 C  s                30      0.378650   6 C  s         
-    13     -0.207238   2 C  py               41     -0.172633  10 C  s         
-    40      0.166999  10 C  s         
+    45     -0.415975  10 C  s                30      0.378650   6 C  s         
+    13     -0.207244   2 C  py               41     -0.172634  10 C  s         
+    40      0.167000  10 C  s                25     -0.126729   6 C  s         
+    26      0.124830   6 C  s                49     -0.106018  11 H  s         
+     6      0.094729   1 C  s                51     -0.089937  12 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.261423D-01
-              MO Center=  4.3D-01,  3.4D-03,  8.7D-02, r^2= 3.5D+00
+ Vector    8  Occ=2.000000D+00  E=-5.261427D-01
+              MO Center=  4.3D-01,  3.3D-03,  8.7D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.463438   2 C  s                30     -0.287549   6 C  s         
-    45     -0.263405  10 C  s                27     -0.185242   6 C  px        
-     6     -0.176267   1 C  s                43     -0.151628  10 C  py        
+    15      0.463431   2 C  s                30     -0.287566   6 C  s         
+    45     -0.263394  10 C  s                27     -0.185244   6 C  px        
+     6     -0.176271   1 C  s                43     -0.151608  10 C  py        
+     3      0.138128   1 C  px               36     -0.126351   8 H  s         
+    34     -0.116049   7 H  s                10     -0.113491   2 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.710080D-01
+ Vector    9  Occ=2.000000D+00  E=-4.710119D-01
               MO Center=  1.4D-01, -2.9D-01,  1.3D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29     -0.176088   6 C  pz               12      0.167714   2 C  px        
-    42      0.162302  10 C  px               34     -0.150978   7 H  s         
-    28      0.150179   6 C  py        
+    29     -0.176100   6 C  pz               12      0.167706   2 C  px        
+    42      0.162285  10 C  px               34     -0.150969   7 H  s         
+    28      0.150151   6 C  py               16      0.138038   2 C  px        
+    33     -0.136544   6 C  pz                4     -0.135847   1 C  py        
+     3     -0.132450   1 C  px                6      0.124497   1 C  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.492768D-01
+ Vector   10  Occ=2.000000D+00  E=-4.492762D-01
               MO Center=  6.7D-02,  2.2D-01,  5.0D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.223494  10 C  py               13      0.212224   2 C  py        
-    27      0.199959   6 C  px               45     -0.196490  10 C  s         
-     4      0.167823   1 C  py               17      0.166385   2 C  py        
+    43     -0.223495  10 C  py               13      0.212219   2 C  py        
+    27      0.199946   6 C  px               45     -0.196514  10 C  s         
+     4      0.167818   1 C  py               17      0.166389   2 C  py        
+    36      0.139917   8 H  s                 3     -0.137149   1 C  px        
+    21      0.132755   4 H  s                31      0.127469   6 C  px        
 
- Vector   11  Occ=2.000000D+00  E=-4.287036D-01
+ Vector   11  Occ=2.000000D+00  E=-4.287083D-01
               MO Center= -5.2D-01, -2.2D-01,  2.6D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.269648   1 C  pz                9      0.205525   1 C  pz        
-    23      0.161241   5 H  s                42      0.159260  10 C  px        
+     5      0.269636   1 C  pz                9      0.205517   1 C  pz        
+    23      0.161244   5 H  s                42      0.159271  10 C  px        
+    24      0.136824   5 H  s                19     -0.130607   3 H  s         
+    12      0.125027   2 C  px               14      0.124876   2 C  pz        
+    49     -0.123563  11 H  s                20     -0.120033   3 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.879914D-01
+ Vector   12  Occ=2.000000D+00  E=-3.879969D-01
               MO Center= -3.3D-01, -2.1D-01, -7.9D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.201042   1 C  pz               43      0.190347  10 C  py        
-    29     -0.181332   6 C  pz               19     -0.171410   3 H  s         
-    13     -0.165004   2 C  py                9      0.163214   1 C  pz        
-    33     -0.163838   6 C  pz               20     -0.159171   3 H  s         
-     4      0.157311   1 C  py        
+     5      0.201061   1 C  pz               43      0.190338  10 C  py        
+    29     -0.181330   6 C  pz               19     -0.171423   3 H  s         
+    13     -0.164986   2 C  py                9      0.163227   1 C  pz        
+    33     -0.163840   6 C  pz               20     -0.159181   3 H  s         
+     4      0.157325   1 C  py               50      0.131415  11 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.726260D-01
+ Vector   13  Occ=2.000000D+00  E=-3.726255D-01
               MO Center= -3.4D-01, -1.8D-01,  1.9D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.228686   1 C  py               21      0.186364   4 H  s         
-     8      0.184839   1 C  py               42      0.184596  10 C  px        
-    27     -0.176881   6 C  px               22      0.173047   4 H  s         
-     3     -0.165180   1 C  px               23     -0.159906   5 H  s         
-    24     -0.151899   5 H  s         
+     4      0.228676   1 C  py               21      0.186347   4 H  s         
+     8      0.184834   1 C  py               42      0.184616  10 C  px        
+    27     -0.176876   6 C  px               22      0.173027   4 H  s         
+     3     -0.165166   1 C  px               23     -0.159910   5 H  s         
+    24     -0.151905   5 H  s                36     -0.135883   8 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.510887D-01
+ Vector   14  Occ=2.000000D+00  E=-3.510916D-01
               MO Center=  1.6D-01,  9.1D-02,  2.9D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.238432   1 C  px               12     -0.207352   2 C  px        
-     7      0.184348   1 C  px               42      0.177302  10 C  px        
-    52      0.177535  12 H  s                37      0.171644   8 H  s         
-    27      0.168815   6 C  px               51      0.155119  12 H  s         
+     3      0.238429   1 C  px               12     -0.207332   2 C  px        
+     7      0.184344   1 C  px               42      0.177287  10 C  px        
+    52      0.177521  12 H  s                37      0.171658   8 H  s         
+    27      0.168813   6 C  px               51      0.155108  12 H  s         
+    13     -0.149912   2 C  py               46      0.145874  10 C  px        
 
- Vector   15  Occ=2.000000D+00  E=-3.305031D-01
+ Vector   15  Occ=2.000000D+00  E=-3.305024D-01
               MO Center=  3.4D-01, -1.7D-01, -6.8D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.257631   6 C  py               32      0.200207   6 C  py        
-    39     -0.199628   9 H  s                14      0.176905   2 C  pz        
-    12      0.174177   2 C  px               18      0.153639   2 C  pz        
+    28      0.257638   6 C  py               32      0.200221   6 C  py        
+    39     -0.199625   9 H  s                14      0.176898   2 C  pz        
+    12      0.174197   2 C  px               18      0.153632   2 C  pz        
+    35     -0.147259   7 H  s                 5     -0.136940   1 C  pz        
+    16      0.128855   2 C  px               50      0.124817  11 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-1.976360D-01
+ Vector   16  Occ=2.000000D+00  E=-1.976375D-01
               MO Center=  3.5D-01,  4.5D-01, -2.4D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.397187  10 C  pz               44      0.342026  10 C  pz        
-    18      0.271942   2 C  pz               33     -0.238211   6 C  pz        
-    39      0.235384   9 H  s                14      0.216459   2 C  pz        
-    29     -0.185212   6 C  pz        
+    48      0.397181  10 C  pz               44      0.342024  10 C  pz        
+    18      0.271957   2 C  pz               33     -0.238206   6 C  pz        
+    39      0.235380   9 H  s                14      0.216469   2 C  pz        
+    29     -0.185206   6 C  pz               32     -0.148594   6 C  py        
+    28     -0.141123   6 C  py               15     -0.111928   2 C  s         
 
- Vector   17  Occ=0.000000D+00  E= 2.122370D-02
+ Vector   17  Occ=0.000000D+00  E= 2.121692D-02
               MO Center=  8.4D-01, -7.1D-01, -7.4D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.079596   9 H  s                30     -0.706530   6 C  s         
-    33      0.480217   6 C  pz               35      0.306217   7 H  s         
-    32      0.285956   6 C  py               20      0.264801   3 H  s         
-    29      0.242089   6 C  pz                6     -0.240640   1 C  s         
-    38      0.223188   9 H  s                15     -0.181239   2 C  s         
+    39      1.079559   9 H  s                30     -0.706702   6 C  s         
+    33      0.480268   6 C  pz               35      0.306318   7 H  s         
+    32      0.285999   6 C  py               20      0.264669   3 H  s         
+    29      0.242116   6 C  pz                6     -0.240596   1 C  s         
+    38      0.223191   9 H  s                15     -0.181203   2 C  s         
 
- Vector   18  Occ=0.000000D+00  E= 3.802595D-02
+ Vector   18  Occ=0.000000D+00  E= 3.802554D-02
               MO Center=  5.2D-02,  4.0D-01, -1.2D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.680680   2 C  pz               48     -0.584836  10 C  pz        
-    20      0.379972   3 H  s                14      0.374094   2 C  pz        
-    30      0.343449   6 C  s                44     -0.297998  10 C  pz        
-    45      0.264238  10 C  s                35     -0.254168   7 H  s         
-    24     -0.170807   5 H  s                39      0.158672   9 H  s         
+    18      0.680751   2 C  pz               48     -0.584868  10 C  pz        
+    20      0.380085   3 H  s                14      0.374127   2 C  pz        
+    30      0.343188   6 C  s                44     -0.298002  10 C  pz        
+    45      0.264152  10 C  s                35     -0.254043   7 H  s         
+    24     -0.170770   5 H  s                39      0.159123   9 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.333426D-01
+ Vector   19  Occ=0.000000D+00  E= 1.333433D-01
               MO Center= -5.3D-02, -2.1D-02,  1.6D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.405622   1 C  s                37     -0.903700   8 H  s         
-    22     -0.890887   4 H  s                24     -0.678239   5 H  s         
-    52     -0.677025  12 H  s                30      0.663310   6 C  s         
-    45      0.585230  10 C  s                31      0.532139   6 C  px        
-    47      0.493010  10 C  py               20     -0.490367   3 H  s         
+     6      1.405686   1 C  s                37     -0.903752   8 H  s         
+    22     -0.890884   4 H  s                24     -0.678298   5 H  s         
+    52     -0.676983  12 H  s                30      0.663297   6 C  s         
+    45      0.585146  10 C  s                31      0.532167   6 C  px        
+    47      0.492965  10 C  py               20     -0.490394   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.625125D-01
-              MO Center=  5.2D-01, -8.6D-01,  4.7D-01, r^2= 4.6D+00
+ Vector   20  Occ=0.000000D+00  E= 1.625085D-01
+              MO Center=  5.1D-01, -8.6D-01,  4.7D-01, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.197279   7 H  s                24      0.902385   5 H  s         
-    37     -0.804734   8 H  s                33     -0.714314   6 C  pz        
-     8      0.697326   1 C  py               32      0.699333   6 C  py        
-    39     -0.387992   9 H  s                22     -0.354094   4 H  s         
-    52     -0.334948  12 H  s                31      0.264294   6 C  px        
+    35      1.197158   7 H  s                24      0.902677   5 H  s         
+    37     -0.804694   8 H  s                33     -0.714297   6 C  pz        
+     8      0.697447   1 C  py               32      0.699328   6 C  py        
+    39     -0.388030   9 H  s                22     -0.354295   4 H  s         
+    52     -0.334695  12 H  s                31      0.264193   6 C  px        
 
- Vector   21  Occ=0.000000D+00  E= 1.711135D-01
+ Vector   21  Occ=0.000000D+00  E= 1.711150D-01
               MO Center= -7.3D-01,  3.2D-01,  2.2D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.040019   4 H  s                50      0.905797  11 H  s         
-    24     -0.824817   5 H  s                 7      0.810514   1 C  px        
-    52     -0.776221  12 H  s                46      0.725302  10 C  px        
-     8     -0.485602   1 C  py               31      0.335433   6 C  px        
-    37     -0.281850   8 H  s                16      0.279722   2 C  px        
+    22      1.039961   4 H  s                50      0.905832  11 H  s         
+    24     -0.824609   5 H  s                 7      0.810608   1 C  px        
+    52     -0.776220  12 H  s                46      0.725292  10 C  px        
+     8     -0.485425   1 C  py               31      0.335472   6 C  px        
+    37     -0.282034   8 H  s                16      0.279814   2 C  px        
 
- Vector   22  Occ=0.000000D+00  E= 1.815170D-01
+ Vector   22  Occ=0.000000D+00  E= 1.815134D-01
               MO Center= -7.1D-02, -8.4D-01,  1.2D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.711435   1 C  s                30     -1.159015   6 C  s         
-    20     -1.057051   3 H  s                35      0.999302   7 H  s         
-    24     -0.725022   5 H  s                37      0.706161   8 H  s         
-    22     -0.513263   4 H  s                33     -0.506677   6 C  pz        
-    45     -0.349436  10 C  s                52      0.346378  12 H  s         
+     6      1.711335   1 C  s                30     -1.159023   6 C  s         
+    20     -1.057072   3 H  s                35      0.999393   7 H  s         
+    24     -0.724852   5 H  s                37      0.706192   8 H  s         
+    22     -0.513259   4 H  s                33     -0.506761   6 C  pz        
+    45     -0.349322  10 C  s                52      0.346406  12 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.033111D-01
+ Vector   23  Occ=0.000000D+00  E= 2.033146D-01
               MO Center=  4.5D-01,  5.0D-01, -5.0D-02, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -1.457833  10 C  s                30      1.406674   6 C  s         
-    52      0.963825  12 H  s                50      0.936032  11 H  s         
-    37     -0.862727   8 H  s                20     -0.746381   3 H  s         
-    15     -0.640486   2 C  s                35     -0.624279   7 H  s         
-     9     -0.514536   1 C  pz                6      0.511127   1 C  s         
+    45     -1.456997  10 C  s                30      1.406646   6 C  s         
+    52      0.963422  12 H  s                50      0.935566  11 H  s         
+    37     -0.862574   8 H  s                20     -0.747342   3 H  s         
+    15     -0.640975   2 C  s                35     -0.624329   7 H  s         
+     9     -0.515383   1 C  pz                6      0.511030   1 C  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.100390D-01
+ Vector   24  Occ=0.000000D+00  E= 2.100408D-01
               MO Center= -9.7D-01, -2.5D-01, -1.2D-01, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.275047   3 H  s                45     -1.203878  10 C  s         
-     9      1.157587   1 C  pz               24     -0.839624   5 H  s         
-    22     -0.807222   4 H  s                52      0.654042  12 H  s         
-    50      0.627754  11 H  s                15      0.451723   2 C  s         
-    18     -0.401904   2 C  pz                5      0.305695   1 C  pz        
+    20      1.274465   3 H  s                45     -1.205016  10 C  s         
+     9      1.157199   1 C  pz               24     -0.839516   5 H  s         
+    22     -0.807101   4 H  s                52      0.654874  12 H  s         
+    50      0.628392  11 H  s                15      0.451214   2 C  s         
+    18     -0.401799   2 C  pz                5      0.305598   1 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.439046D-01
-              MO Center= -5.6D-02,  3.1D-01,  2.0D-01, r^2= 6.0D+00
+ Vector   25  Occ=0.000000D+00  E= 2.439061D-01
+              MO Center= -5.7D-02,  3.1D-01,  2.0D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.011844  11 H  s                22     -0.945072   4 H  s         
-    37      0.883367   8 H  s                 8      0.865113   1 C  py        
-    35     -0.786113   7 H  s                32     -0.779302   6 C  py        
-    52     -0.780334  12 H  s                46      0.741750  10 C  px        
-    24      0.716956   5 H  s                 6      0.566288   1 C  s         
+    50      1.011887  11 H  s                22     -0.945132   4 H  s         
+    37      0.883321   8 H  s                 8      0.865207   1 C  py        
+    35     -0.786045   7 H  s                32     -0.779246   6 C  py        
+    52     -0.780299  12 H  s                46      0.741716  10 C  px        
+    24      0.716795   5 H  s                 6      0.566616   1 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.607165D-01
+ Vector   26  Occ=0.000000D+00  E= 2.607146D-01
               MO Center= -3.4D-01, -2.8D-01,  1.5D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.908855   2 C  s                 6     -1.193187   1 C  s         
-     7     -1.113422   1 C  px               31      0.979458   6 C  px        
-    30     -0.893679   6 C  s                45     -0.778959  10 C  s         
-    17     -0.664751   2 C  py               50      0.625016  11 H  s         
-     8     -0.545267   1 C  py               46      0.426719  10 C  px        
+    15      2.908760   2 C  s                 6     -1.193031   1 C  s         
+     7     -1.113390   1 C  px               31      0.979451   6 C  px        
+    30     -0.893764   6 C  s                45     -0.779066  10 C  s         
+    17     -0.664749   2 C  py               50      0.625264  11 H  s         
+     8     -0.545146   1 C  py               46      0.426813  10 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.555491D-01
+ Vector   27  Occ=0.000000D+00  E= 3.555489D-01
               MO Center=  4.1D-01,  6.8D-02,  1.9D-03, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.513022   2 C  px               30     -1.668636   6 C  s         
-    46     -1.388018  10 C  px               31      1.208463   6 C  px        
-    15      1.190727   2 C  s                32     -1.164908   6 C  py        
-    52      1.066696  12 H  s                 6      1.059401   1 C  s         
-    50     -0.988128  11 H  s                 7      0.887955   1 C  px        
+    16      2.512982   2 C  px               30     -1.668569   6 C  s         
+    46     -1.388110  10 C  px               31      1.208425   6 C  px        
+    15      1.190553   2 C  s                32     -1.164849   6 C  py        
+    52      1.066796  12 H  s                 6      1.059405   1 C  s         
+    50     -0.988241  11 H  s                 7      0.887957   1 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 4.262787D-01
+ Vector   28  Occ=0.000000D+00  E= 4.262838D-01
               MO Center=  1.5D-01,  1.0D+00, -1.6D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.041410   2 C  py               45     -2.795969  10 C  s         
-    47      2.659575  10 C  py               15      2.001897   2 C  s         
-    31     -1.127761   6 C  px                7      0.749185   1 C  px        
-    37      0.743811   8 H  s                30      0.633360   6 C  s         
-    18     -0.605877   2 C  pz               22      0.538996   4 H  s         
+    17      3.041418   2 C  py               45     -2.795990  10 C  s         
+    47      2.659627  10 C  py               15      2.001997   2 C  s         
+    31     -1.127691   6 C  px                7      0.749211   1 C  px        
+    37      0.743780   8 H  s                30      0.633291   6 C  s         
+    18     -0.605803   2 C  pz               22      0.539003   4 H  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.463659D-01
+ Vector   29  Occ=0.000000D+00  E= 6.463656D-01
               MO Center= -1.3D-01, -5.9D-01,  1.0D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.609075   6 C  px                8      0.548156   1 C  py        
-    27     -0.496667   6 C  px                7     -0.441528   1 C  px        
-     3      0.404147   1 C  px               21     -0.379965   4 H  s         
-     4     -0.336680   1 C  py               43      0.325691  10 C  py        
-    23      0.301312   5 H  s                36     -0.295418   8 H  s         
+    31      0.609071   6 C  px                8      0.548178   1 C  py        
+    27     -0.496672   6 C  px                7     -0.441532   1 C  px        
+     3      0.404168   1 C  px               21     -0.379959   4 H  s         
+     4     -0.336679   1 C  py               43      0.325670  10 C  py        
+    23      0.301302   5 H  s                36     -0.295418   8 H  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.764391D-01
+              MO Center= -5.4D-01, -2.4D-01, -5.9D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.729613   1 C  px               32     -0.578088   6 C  py        
+    46     -0.567989  10 C  px                3     -0.512091   1 C  px        
+     8      0.510146   1 C  py                9     -0.498196   1 C  pz        
+    17      0.497423   2 C  py                4     -0.390197   1 C  py        
+    28      0.391796   6 C  py                6      0.362366   1 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.200104D-01
+              MO Center= -2.3D-01, -1.9D-01,  1.8D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.746863   1 C  px               17      0.609067   2 C  py        
+     9      0.544473   1 C  pz               15     -0.516110   2 C  s         
+    31     -0.438599   6 C  px                3     -0.422958   1 C  px        
+     8      0.423058   1 C  py               28     -0.391167   6 C  py        
+    44     -0.392445  10 C  pz               14     -0.383220   2 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.386279D-01
+              MO Center=  3.3D-01, -3.2D-01,  4.4D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.727999   6 C  px                9      0.662457   1 C  pz        
+    32     -0.501252   6 C  py               17     -0.484803   2 C  py        
+    28      0.465044   6 C  py               27     -0.422589   6 C  px        
+     5     -0.385662   1 C  pz               14     -0.382043   2 C  pz        
+    15      0.327375   2 C  s                45      0.319149  10 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.828474D-01
+              MO Center=  5.7D-01, -7.6D-03, -4.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.970424   9 H  s                18      0.803089   2 C  pz        
+    17      0.738195   2 C  py               38     -0.674256   9 H  s         
+    48     -0.572046  10 C  pz                8     -0.563082   1 C  py        
+    46      0.522953  10 C  px               14     -0.502664   2 C  pz        
+     9     -0.425922   1 C  pz               30      0.350613   6 C  s         
+
+ Vector   34  Occ=0.000000D+00  E= 7.948257D-01
+              MO Center=  4.8D-02,  5.9D-01,  2.8D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.840348  10 C  pz               44      0.826626  10 C  pz        
+    33     -0.615919   6 C  pz                9      0.592631   1 C  pz        
+    29      0.344825   6 C  pz                8      0.331760   1 C  py        
+    19      0.331847   3 H  s                 5     -0.289342   1 C  pz        
+    39     -0.264407   9 H  s                32      0.238577   6 C  py        
+
+ Vector   35  Occ=0.000000D+00  E= 8.000719D-01
+              MO Center=  8.0D-01, -2.4D-01,  7.2D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.258084   2 C  py               33     -1.083392   6 C  pz        
+    45     -0.858036  10 C  s                29      0.738602   6 C  pz        
+    31     -0.599719   6 C  px                8     -0.500213   1 C  py        
+    43      0.460193  10 C  py                7      0.412362   1 C  px        
+    39     -0.369390   9 H  s                30      0.357944   6 C  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.562226D-01
+              MO Center= -8.9D-02,  2.0D-01,  1.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.290457   2 C  px               31      0.809895   6 C  px        
+    12     -0.660977   2 C  px                7      0.625371   1 C  px        
+    17     -0.512382   2 C  py               49      0.495099  11 H  s         
+    30     -0.453393   6 C  s                 8      0.427986   1 C  py        
+    47     -0.352939  10 C  py               18     -0.340065   2 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.685129D-01
+              MO Center=  6.3D-02,  7.4D-01, -2.6D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.802892   2 C  px               47      0.722952  10 C  py        
+    51     -0.595813  12 H  s                 7      0.539413   1 C  px        
+    13     -0.514597   2 C  py                8      0.478564   1 C  py        
+    43     -0.474981  10 C  py               17      0.407405   2 C  py        
+    12     -0.402300   2 C  px               49     -0.395895  11 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.081386D-01
+              MO Center= -1.7D-01, -4.5D-01, -2.6D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.167575   2 C  py                9      1.138146   1 C  pz        
+    18     -1.053619   2 C  pz               45     -0.860827  10 C  s         
+     8     -0.836452   1 C  py               16     -0.836111   2 C  px        
+    33      0.802914   6 C  pz               24     -0.701870   5 H  s         
+    30      0.700214   6 C  s                35     -0.658341   7 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.734722D-01
+              MO Center=  6.5D-01, -1.2D-01, -1.6D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.002614   2 C  py               32     -1.000334   6 C  py        
+    37      0.928381   8 H  s                16      0.872524   2 C  px        
+    45     -0.842397  10 C  s                 6      0.791945   1 C  s         
+    46     -0.782759  10 C  px               52      0.637917  12 H  s         
+    18     -0.617174   2 C  pz               33      0.611910   6 C  pz        
+
+ Vector   40  Occ=0.000000D+00  E= 9.941375D-01
+              MO Center= -4.0D-01, -4.9D-01, -5.0D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.399766   1 C  py               16      0.953460   2 C  px        
+    22     -0.915874   4 H  s                32     -0.805611   6 C  py        
+    30     -0.786873   6 C  s                20      0.780063   3 H  s         
+     4     -0.634229   1 C  py                7     -0.606176   1 C  px        
+    17     -0.566946   2 C  py               37      0.550640   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.025906D+00
+              MO Center=  2.4D-01, -4.8D-01,  2.3D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.011769   7 H  s                32      0.764680   6 C  py        
+    16     -0.690536   2 C  px               46      0.689648  10 C  px        
+    18     -0.655166   2 C  pz               34     -0.653729   7 H  s         
+    20      0.612201   3 H  s                17     -0.560101   2 C  py        
+     6     -0.543202   1 C  s                 9      0.519857   1 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.061810D+00
+              MO Center= -5.7D-01, -2.4D-01,  9.5D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.280448  10 C  px               24      1.110359   5 H  s         
+    50      0.917058  11 H  s                52     -0.853891  12 H  s         
+    20     -0.775373   3 H  s                42     -0.611326  10 C  px        
+    23     -0.604189   5 H  s                35     -0.597037   7 H  s         
+     9     -0.582586   1 C  pz               19      0.554434   3 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.079877D+00
+              MO Center= -1.4D-01,  3.8D-01, -2.4D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.104052  12 H  s                46      1.096423  10 C  px        
+    50      0.876693  11 H  s                20      0.841313   3 H  s         
+    42     -0.622524  10 C  px               19     -0.560903   3 H  s         
+    37      0.552941   8 H  s                51      0.510237  12 H  s         
+    39     -0.473061   9 H  s                23      0.435816   5 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.092084D+00
+              MO Center= -1.0D+00, -3.7D-01,  1.9D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      0.917905   4 H  s                46     -0.842814  10 C  px        
+    22     -0.765187   4 H  s                23     -0.585156   5 H  s         
+    32      0.550377   6 C  py               24      0.453637   5 H  s         
+    31      0.401129   6 C  px               16     -0.395451   2 C  px        
+     8     -0.392082   1 C  py               30      0.381417   6 C  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.133067D+00
+              MO Center=  2.1D-02, -7.8D-01,  3.0D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.341596   6 C  px               17     -1.086414   2 C  py        
+    16      0.868662   2 C  px               37     -0.859081   8 H  s         
+    22      0.803380   4 H  s                35     -0.766272   7 H  s         
+     7      0.700466   1 C  px               34      0.664337   7 H  s         
+    45      0.591466  10 C  s                24      0.517606   5 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.140013D+00
+              MO Center=  2.8D-01,  4.9D-01, -5.7D-03, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.294332  10 C  py               50     -0.966270  11 H  s         
+    17      0.794631   2 C  py               52     -0.739824  12 H  s         
+    22      0.728841   4 H  s                32      0.725200   6 C  py        
+    36     -0.677510   8 H  s                37      0.672000   8 H  s         
+    43     -0.625924  10 C  py                7      0.569503   1 C  px        
+
+ Vector   47  Occ=0.000000D+00  E= 1.194990D+00
+              MO Center=  5.0D-01, -1.1D-01,  2.7D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.216807   2 C  py               45     -1.901529  10 C  s         
+    47      1.181690  10 C  py                6      0.933656   1 C  s         
+    15      0.909199   2 C  s                32     -0.825093   6 C  py        
+    30      0.789294   6 C  s                16      0.784204   2 C  px        
+    13     -0.729217   2 C  py                7      0.653246   1 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.467988D+00
+              MO Center= -1.3D-01,  4.0D-01, -1.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.740568   2 C  px               30     -1.792220   6 C  s         
+    45     -1.733406  10 C  s                46     -1.709885  10 C  px        
+    41      0.826006  10 C  s                52      0.806291  12 H  s         
+    17      0.757527   2 C  py               11      0.720666   2 C  s         
+     2      0.637031   1 C  s                 7      0.627268   1 C  px        
+
+ Vector   49  Occ=0.000000D+00  E= 1.506303D+00
+              MO Center=  9.7D-03,  8.6D-01, -1.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.822118   2 C  px               45      2.429512  10 C  s         
+    46     -1.927216  10 C  px                6      1.628113   1 C  s         
+    30     -1.516283   6 C  s                41     -1.166488  10 C  s         
+    17     -1.153625   2 C  py               50     -1.018691  11 H  s         
+    31      0.545093   6 C  px               12     -0.530823   2 C  px        
+
+ Vector   50  Occ=0.000000D+00  E= 1.720124D+00
+              MO Center=  8.2D-01, -3.2D-01,  1.6D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.688233   6 C  s                15     -2.028364   2 C  s         
+    26     -1.708368   6 C  s                 6      1.674969   1 C  s         
+    45     -0.972300  10 C  s                17      0.945463   2 C  py        
+    32      0.761975   6 C  py               37     -0.678626   8 H  s         
+     2     -0.649497   1 C  s                41      0.574704  10 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.845085D+00
+              MO Center= -1.1D-01,  1.5D-01, -1.6D-02, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45     -3.450515  10 C  s                15      3.424637   2 C  s         
+     6      2.786710   1 C  s                30     -2.211015   6 C  s         
+    16      2.046720   2 C  px               17      1.325930   2 C  py        
+    11     -1.213373   2 C  s                 2     -1.163875   1 C  s         
+    47      1.155934  10 C  py               41      1.032233  10 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.065724D+00
+              MO Center= -4.2D-01, -3.9D-01, -5.3D-02, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.131583   1 C  s                15     -3.751685   2 C  s         
+    45      1.608228  10 C  s                 2     -1.478961   1 C  s         
+    11      1.369761   2 C  s                16      1.291941   2 C  px        
+    30     -0.949408   6 C  s                 7      0.788194   1 C  px        
+    26      0.727879   6 C  s                47     -0.664214  10 C  py        
 
 
  center of mass
  --------------
- x =   0.05343031 y =  -0.04434000 z =   0.02941579
+ x =   0.05342907 y =  -0.04434015 z =   0.02940095
 
  moments of inertia (a.u.)
  ------------------
-         190.488385955835         -11.201360784631           6.474059397880
-         -11.201360784631         214.193518293124          25.917036521489
-           6.474059397880          25.917036521489         368.995351652306
+         190.488932580720         -11.201542651610           6.474265506336
+         -11.201542651610         214.191898664773          25.915665645001
+           6.474265506336          25.915665645001         368.995450023137
 
      Multipole analysis of the density
      ---------------------------------
@@ -33069,19 +52462,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.065510     -0.691060     -0.691060      1.316610
-     1   0 1 0     -0.280677      0.999084      0.999084     -2.278845
-     1   0 0 1      0.076463     -0.328420     -0.328420      0.733304
+     1   1 0 0     -0.065539     -0.691059     -0.691059      1.316578
+     1   0 1 0     -0.280507      0.999171      0.999171     -2.278849
+     1   0 0 1      0.076554     -0.328185     -0.328185      0.732925
 
-     2   2 0 0    -19.071420    -73.476955    -73.476955    127.882489
-     2   1 1 0      0.513953     -3.840924     -3.840924      8.195801
-     2   1 0 1      0.282787      2.276879      2.276879     -4.270972
-     2   0 2 0    -20.540814    -65.511108    -65.511108    110.481403
-     2   0 1 1     -0.520330      7.721093      7.721093    -15.962516
-     2   0 0 2    -20.567046    -18.290576    -18.290576     16.014106
+     2   2 0 0    -19.071307    -73.476553    -73.476553    127.881799
+     2   1 1 0      0.513922     -3.841027     -3.841027      8.195976
+     2   1 0 1      0.282964      2.276967      2.276967     -4.270970
+     2   0 2 0    -20.540483    -65.511108    -65.511108    110.481732
+     2   0 1 1     -0.520593      7.720648      7.720648    -15.961888
+     2   0 0 2    -20.567095    -18.290457    -18.290457     16.013819
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -33102,28 +52556,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.379449  -1.342949   0.281763    0.000916  -0.004116  -0.005775
-   2 C       0.078326   0.108509   0.120043    0.027906  -0.039491  -0.026409
-   3 H      -2.821090  -2.270998  -1.503608   -0.000929   0.002290   0.004889
-   4 H      -3.913053  -0.063092   0.723264    0.006703  -0.004219  -0.001266
-   5 H      -2.306675  -2.804882   1.725046   -0.001101   0.003347  -0.004782
-   6 C       2.377059  -1.370610   0.166724   -0.003015   0.001743   0.058814
-   7 H       2.457899  -2.829550   1.665927    0.004535   0.010729   0.027823
-   8 H       4.121899  -0.272992   0.167164    0.003147  -0.002324   0.000297
-   9 H       1.430802  -1.091025  -2.312038   -0.054311   0.056925  -0.044306
-  10 C       0.204345   2.573279  -0.415653    0.003129  -0.012983  -0.022029
-  11 H      -1.374915   3.776391  -0.071532    0.013368  -0.008540   0.012403
-  12 H       2.040055   3.467932  -0.578180   -0.000348  -0.003361   0.000341
+   1 C      -2.379447  -1.342950   0.281745    0.000916  -0.004117  -0.005779
+   2 C       0.078316   0.108513   0.119991    0.027902  -0.039489  -0.026417
+   3 H      -2.821090  -2.271010  -1.503613   -0.000927   0.002293   0.004892
+   4 H      -3.913041  -0.063093   0.723260    0.006703  -0.004219  -0.001265
+   5 H      -2.306660  -2.804877   1.725054   -0.001102   0.003345  -0.004778
+   6 C       2.377048  -1.370630   0.166690   -0.003023   0.001743   0.058793
+   7 H       2.457894  -2.829520   1.665980    0.004536   0.010725   0.027830
+   8 H       4.121892  -0.272989   0.167157    0.003151  -0.002322   0.000300
+   9 H       1.430783  -1.091009  -2.312007   -0.054307   0.056925  -0.044295
+  10 C       0.204358   2.573294  -0.415624    0.003131  -0.012976  -0.022024
+  11 H      -1.374903   3.776367  -0.071542    0.013372  -0.008545   0.012403
+  12 H       2.040052   3.467916  -0.578172   -0.000354  -0.003364   0.000340
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     4
- neb: final energy  -156.26073783182045     
+ neb: final energy  -156.26073663039099     
  neb: running bead                     5
 
                                  NWChem DFT Module
@@ -33133,6 +52587,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -33149,9 +52613,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -33180,7 +52644,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -33192,318 +52656,573 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    218.1
-   Time prior to 1st pass:    218.1
+   Time after variat. SCF:     38.8
+   Time prior to 1st pass:     38.8
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215829
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.960D+05 #integrals = 8.878D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1151002
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.1966584143 -2.77D+02  4.62D-04  3.60D-04   218.6
- d= 0,ls=0.0,diis     2   -156.1967246647 -6.63D-05  1.39D-04  1.16D-05   219.0
- d= 0,ls=0.0,diis     3   -156.1967257857 -1.12D-06  5.75D-05  9.81D-06   219.3
- d= 0,ls=0.0,diis     4   -156.1967271937 -1.41D-06  1.66D-05  2.61D-07   219.6
- d= 0,ls=0.0,diis     5   -156.1967272381 -4.43D-08  7.51D-06  3.56D-08   219.9
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.1967272434 -5.28D-09  4.83D-06  2.26D-08   220.2
- d= 0,ls=0.0,diis     7   -156.1967272455 -2.17D-09  7.25D-06  1.12D-08   220.5
+ d= 0,ls=0.0,diis     1   -156.1966603868 -2.77D+02  4.55D-04  3.63D-04    38.9
+ d= 0,ls=0.0,diis     2   -156.1967265789 -6.62D-05  1.54D-04  1.28D-05    38.9
+ d= 0,ls=0.0,diis     3   -156.1967262398  3.39D-07  1.06D-04  2.16D-05    39.0
+ d= 0,ls=0.0,diis     4   -156.1967282999 -2.06D-06  5.98D-05  5.99D-06    39.0
+ d= 0,ls=0.0,diis     5   -156.1967293172 -1.02D-06  1.07D-05  3.79D-07    39.0
+ d= 0,ls=0.0,diis     6   -156.1967293652 -4.80D-08  5.54D-06  5.17D-08    39.1
 
 
-         Total DFT energy =     -156.196727245545
-      One electron energy =     -447.494925865616
-           Coulomb energy =      194.962845099313
-    Exchange-Corr. energy =      -24.543381393124
- Nuclear repulsion energy =      120.878734913882
+         Total DFT energy =     -156.196729365157
+      One electron energy =     -447.495534807068
+           Coulomb energy =      194.963185188029
+    Exchange-Corr. energy =      -24.543389348263
+ Nuclear repulsion energy =      120.879009602145
 
- Numeric. integr. density =       31.999989150438
+ Numeric. integr. density =       31.999989143471
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.007939D+01
+ Vector    1  Occ=2.000000D+00  E=-1.016073D+01
+              MO Center=  7.3D-02,  6.3D-03,  3.3D-02, r^2= 2.9D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.986583   2 C  s                11      0.114843   2 C  s         
+    15     -0.109107   2 C  s                45      0.031347  10 C  s         
+    30      0.026284   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.012225D+01
+              MO Center= -1.2D+00, -7.3D-01,  1.5D-01, r^2= 4.4D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.985101   1 C  s                 2      0.112651   1 C  s         
+     6     -0.095624   1 C  s                25     -0.048784   6 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011794D+01
+              MO Center=  1.3D+00, -7.3D-01,  2.0D-01, r^2= 4.4D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.984523   6 C  s                26      0.107838   6 C  s         
+    30     -0.078515   6 C  s                 1      0.048297   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.007937D+01
               MO Center=  1.2D-01,  1.3D+00, -3.0D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985576  10 C  s         
+    40      0.985576  10 C  s                41      0.107432  10 C  s         
+    45     -0.081449  10 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.376852D-01
+ Vector    5  Occ=2.000000D+00  E=-8.376875D-01
               MO Center=  1.3D-01, -7.4D-02, -4.6D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.451327   2 C  s                 6      0.195351   1 C  s         
-    10     -0.176176   2 C  s                30      0.170601   6 C  s         
-    11      0.168328   2 C  s         
+    15      0.451320   2 C  s                 6      0.195341   1 C  s         
+    10     -0.176174   2 C  s                30      0.170637   6 C  s         
+    11      0.168324   2 C  s                45      0.132397  10 C  s         
+    26      0.103204   6 C  s                25     -0.099095   6 C  s         
+    41      0.095225  10 C  s                 2      0.091097   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.038134D-01
+ Vector    6  Occ=2.000000D+00  E=-7.038147D-01
               MO Center= -6.9D-01, -5.2D-01,  1.0D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.560158   1 C  s                30     -0.217969   6 C  s         
-     1     -0.185158   1 C  s                 2      0.175989   1 C  s         
-    12     -0.157165   2 C  px        
+     6      0.560153   1 C  s                30     -0.218039   6 C  s         
+     1     -0.185158   1 C  s                 2      0.175990   1 C  s         
+    12     -0.157174   2 C  px               45     -0.126532  10 C  s         
+    19      0.109989   3 H  s                21      0.110125   4 H  s         
+    23      0.107896   5 H  s                15     -0.084142   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.636785D-01
+ Vector    7  Occ=2.000000D+00  E=-6.636822D-01
               MO Center=  4.8D-01,  3.1D-01,  3.7D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.397443  10 C  s                30      0.394260   6 C  s         
-    13     -0.203717   2 C  py               41     -0.160741  10 C  s         
-    40      0.157434  10 C  s         
+    45     -0.397440  10 C  s                30      0.394253   6 C  s         
+    13     -0.203723   2 C  py               41     -0.160749  10 C  s         
+    40      0.157443  10 C  s                26      0.141479   6 C  s         
+    25     -0.140679   6 C  s                49     -0.102635  11 H  s         
+    34      0.100400   7 H  s                12      0.086809   2 C  px        
 
- Vector    8  Occ=2.000000D+00  E=-5.311670D-01
+ Vector    8  Occ=2.000000D+00  E=-5.311746D-01
               MO Center=  4.3D-01,  2.9D-02,  8.0D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.478078   2 C  s                30     -0.315080   6 C  s         
-    45     -0.295928  10 C  s                 6     -0.170349   1 C  s         
-    27     -0.158124   6 C  px        
+    15      0.478053   2 C  s                30     -0.315072   6 C  s         
+    45     -0.295928  10 C  s                 6     -0.170342   1 C  s         
+    27     -0.158154   6 C  px               43     -0.140845  10 C  py        
+     3      0.132109   1 C  px               36     -0.119839   8 H  s         
+    34     -0.117973   7 H  s                10     -0.106169   2 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.750461D-01
+ Vector    9  Occ=2.000000D+00  E=-4.750493D-01
               MO Center= -3.1D-02, -2.6D-01, -1.4D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.175628   2 C  px                3      0.161198   1 C  px        
-    16     -0.161914   2 C  px               42     -0.153864  10 C  px        
+    12     -0.175625   2 C  px                3      0.161212   1 C  px        
+    16     -0.161908   2 C  px               42     -0.153848  10 C  px        
+     6     -0.139629   1 C  s                28     -0.138922   6 C  py        
+    29      0.139270   6 C  pz               14      0.136548   2 C  pz        
+     4      0.132613   1 C  py               19     -0.131912   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.490924D-01
+ Vector   10  Occ=2.000000D+00  E=-4.490932D-01
               MO Center= -1.1D-02,  6.6D-02,  8.9D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.204926   1 C  py               27      0.198464   6 C  px        
-    13      0.191592   2 C  py               43     -0.190405  10 C  py        
-    45     -0.190743  10 C  s                17      0.157645   2 C  py        
+     4      0.204936   1 C  py               27      0.198473   6 C  px        
+    13      0.191570   2 C  py               43     -0.190405  10 C  py        
+    45     -0.190766  10 C  s                17      0.157626   2 C  py        
+     8      0.146363   1 C  py               21      0.131132   4 H  s         
+    36      0.131208   8 H  s                51     -0.130292  12 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.332632D-01
+ Vector   11  Occ=2.000000D+00  E=-4.332640D-01
               MO Center= -6.0D-01, -4.1D-01,  4.0D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.290991   1 C  pz                9      0.223821   1 C  pz        
-    19     -0.159902   3 H  s         
+     5      0.290995   1 C  pz                9      0.223820   1 C  pz        
+    19     -0.159909   3 H  s                20     -0.144104   3 H  s         
+    28      0.137511   6 C  py               23      0.132479   5 H  s         
+    14      0.127375   2 C  pz               12      0.119569   2 C  px        
+    24      0.105987   5 H  s                42      0.105859  10 C  px        
 
- Vector   12  Occ=2.000000D+00  E=-3.788345D-01
+ Vector   12  Occ=2.000000D+00  E=-3.788356D-01
               MO Center= -5.9D-01, -1.2D-01,  1.2D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.246372   1 C  py               13     -0.234950   2 C  py        
-    43      0.232298  10 C  py                8      0.200991   1 C  py        
-    21      0.192359   4 H  s                22      0.188313   4 H  s         
-    17     -0.162482   2 C  py        
+     4      0.246348   1 C  py               13     -0.234956   2 C  py        
+    43      0.232324  10 C  py                8      0.200971   1 C  py        
+    21      0.192344   4 H  s                22      0.188300   4 H  s         
+    17     -0.162490   2 C  py               27     -0.138859   6 C  px        
+    47      0.130821  10 C  py               24     -0.126500   5 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.714767D-01
+ Vector   13  Occ=2.000000D+00  E=-3.714832D-01
               MO Center=  4.4D-01, -2.0D-02,  1.2D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.211713  10 C  px               28     -0.167588   6 C  py        
-    36     -0.166712   8 H  s                34      0.157740   7 H  s         
-    27     -0.152479   6 C  px               37     -0.152604   8 H  s         
-    29      0.150691   6 C  pz               46      0.150713  10 C  px        
-    49     -0.150100  11 H  s         
+    42      0.211663  10 C  px               28     -0.167589   6 C  py        
+    36     -0.166744   8 H  s                34      0.157735   7 H  s         
+    27     -0.152540   6 C  px               37     -0.152642   8 H  s         
+    29      0.150656   6 C  pz               46      0.150665  10 C  px        
+    49     -0.150068  11 H  s                35      0.142932   7 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.527971D-01
-              MO Center=  1.5D-01,  6.8D-02, -1.7D-02, r^2= 3.4D+00
+ Vector   14  Occ=2.000000D+00  E=-3.527995D-01
+              MO Center=  1.5D-01,  6.7D-02, -1.7D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.196279   1 C  px               42      0.192630  10 C  px        
-    52      0.170488  12 H  s                46      0.156491  10 C  px        
-     7      0.154194   1 C  px               12     -0.153712   2 C  px        
-    39     -0.153397   9 H  s                51      0.152715  12 H  s         
+     3      0.196147   1 C  px               42      0.192575  10 C  px        
+    52      0.170421  12 H  s                46      0.156438  10 C  px        
+     7      0.154087   1 C  px               12     -0.153508   2 C  px        
+    39     -0.153580   9 H  s                51      0.152658  12 H  s         
+    37      0.141073   8 H  s                14      0.137822   2 C  pz        
 
- Vector   15  Occ=2.000000D+00  E=-3.479578D-01
-              MO Center=  6.9D-02, -5.6D-02, -1.7D-01, r^2= 3.0D+00
+ Vector   15  Occ=2.000000D+00  E=-3.479559D-01
+              MO Center=  6.9D-02, -5.5D-02, -1.7D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39     -0.202163   9 H  s                12      0.200542   2 C  px        
-    28      0.178869   6 C  py               14      0.173823   2 C  pz        
-     5     -0.164500   1 C  pz               20      0.158390   3 H  s         
-    18      0.154484   2 C  pz               19      0.151702   3 H  s         
+    39     -0.202023   9 H  s                12      0.200662   2 C  px        
+    28      0.178760   6 C  py               14      0.173705   2 C  pz        
+     5     -0.164404   1 C  pz               20      0.158385   3 H  s         
+    18      0.154373   2 C  pz               19      0.151678   3 H  s         
+    27     -0.145469   6 C  px               44      0.141020  10 C  pz        
 
- Vector   16  Occ=2.000000D+00  E=-1.592858D-01
+ Vector   16  Occ=2.000000D+00  E=-1.592889D-01
               MO Center=  6.0D-01,  3.3D-01, -2.2D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.451564  10 C  pz               33     -0.373512   6 C  pz        
-    44      0.344926  10 C  pz               29     -0.249431   6 C  pz        
-    32     -0.212040   6 C  py               28     -0.188230   6 C  py        
-    39      0.171398   9 H  s                18      0.153003   2 C  pz        
+    48      0.451523  10 C  pz               33     -0.373550   6 C  pz        
+    44      0.344899  10 C  pz               29     -0.249466   6 C  pz        
+    32     -0.212072   6 C  py               28     -0.188253   6 C  py        
+    39      0.171326   9 H  s                18      0.153045   2 C  pz        
+    30      0.123030   6 C  s                15     -0.096753   2 C  s         
 
- Vector   17  Occ=0.000000D+00  E=-4.038179D-02
+ Vector   17  Occ=0.000000D+00  E=-4.038029D-02
               MO Center=  7.4D-01, -3.5D-01, -7.2D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.890650   9 H  s                30     -0.410507   6 C  s         
-    33      0.402583   6 C  pz               29      0.268046   6 C  pz        
-    38      0.266336   9 H  s                45     -0.215639  10 C  s         
-    48      0.203062  10 C  pz               32      0.194603   6 C  py        
-    35      0.153429   7 H  s         
+    39      0.890586   9 H  s                30     -0.410587   6 C  s         
+    33      0.402547   6 C  pz               29      0.268036   6 C  pz        
+    38      0.266332   9 H  s                45     -0.215689  10 C  s         
+    48      0.203234  10 C  pz               32      0.194617   6 C  py        
+    35      0.153502   7 H  s                20      0.148445   3 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 3.072318D-02
+ Vector   18  Occ=0.000000D+00  E= 3.073643D-02
               MO Center=  8.3D-02,  1.6D-01, -3.1D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.759902   2 C  pz               39      0.505702   9 H  s         
-    48     -0.466981  10 C  pz               20      0.441358   3 H  s         
-    14      0.395992   2 C  pz               15     -0.316358   2 C  s         
-    30      0.254074   6 C  s                45      0.254674  10 C  s         
-    44     -0.231966  10 C  pz               33     -0.180508   6 C  pz        
+    18      0.759952   2 C  pz               39      0.505996   9 H  s         
+    48     -0.466979  10 C  pz               20      0.441424   3 H  s         
+    14      0.395993   2 C  pz               15     -0.316484   2 C  s         
+    30      0.254007   6 C  s                45      0.254583  10 C  s         
+    44     -0.231947  10 C  pz               33     -0.180358   6 C  pz        
 
- Vector   19  Occ=0.000000D+00  E= 1.313421D-01
+ Vector   19  Occ=0.000000D+00  E= 1.313398D-01
               MO Center= -3.1D-01, -2.8D-01,  2.8D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.519311   1 C  s                24     -0.881332   5 H  s         
-    22     -0.862087   4 H  s                37     -0.724773   8 H  s         
-    30      0.658601   6 C  s                52     -0.627117  12 H  s         
-    45      0.551000  10 C  s                20     -0.544070   3 H  s         
-    31      0.473803   6 C  px               35     -0.473817   7 H  s         
+     6      1.519180   1 C  s                24     -0.881365   5 H  s         
+    22     -0.861966   4 H  s                37     -0.724924   8 H  s         
+    30      0.658783   6 C  s                52     -0.627045  12 H  s         
+    45      0.550882  10 C  s                20     -0.543980   3 H  s         
+    31      0.473877   6 C  px               35     -0.473964   7 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.640235D-01
+ Vector   20  Occ=0.000000D+00  E= 1.640140D-01
               MO Center= -2.0D-01, -8.2D-01,  5.5D-01, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.071794   5 H  s                35      0.953710   7 H  s         
-     8      0.935344   1 C  py               22     -0.893820   4 H  s         
-    37     -0.729423   8 H  s                32      0.641511   6 C  py        
-    33     -0.472395   6 C  pz                9     -0.268994   1 C  pz        
-     4      0.253710   1 C  py               47      0.235792  10 C  py        
+    24      1.071244   5 H  s                35      0.954204   7 H  s         
+     8      0.935067   1 C  py               22     -0.893250   4 H  s         
+    37     -0.729837   8 H  s                32      0.641719   6 C  py        
+    33     -0.472630   6 C  pz                9     -0.268907   1 C  pz        
+     4      0.253641   1 C  py               47      0.235696  10 C  py        
 
- Vector   21  Occ=0.000000D+00  E= 1.693311D-01
+ Vector   21  Occ=0.000000D+00  E= 1.693314D-01
               MO Center= -2.3D-01,  3.7D-01,  1.4D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.895913  11 H  s                 7      0.863824   1 C  px        
-    52     -0.838846  12 H  s                22      0.825873   4 H  s         
-    46      0.735054  10 C  px               37     -0.549542   8 H  s         
-    24     -0.515730   5 H  s                35      0.498652   7 H  s         
-    15     -0.399387   2 C  s                31      0.388099   6 C  px        
+    50      0.895935  11 H  s                 7      0.863938   1 C  px        
+    52     -0.838512  12 H  s                22      0.826547   4 H  s         
+    46      0.734893  10 C  px               37     -0.549009   8 H  s         
+    24     -0.516577   5 H  s                35      0.498208   7 H  s         
+    15     -0.399221   2 C  s                31      0.387961   6 C  px        
 
- Vector   22  Occ=0.000000D+00  E= 1.819893D-01
+ Vector   22  Occ=0.000000D+00  E= 1.819844D-01
               MO Center= -2.0D-01, -6.4D-01, -6.4D-02, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.793125   1 C  s                20     -1.178244   3 H  s         
-    30     -1.012366   6 C  s                35      0.841062   7 H  s         
-    37      0.670987   8 H  s                24     -0.577502   5 H  s         
-    45     -0.555813  10 C  s                15     -0.543749   2 C  s         
-    22     -0.456256   4 H  s                50      0.455323  11 H  s         
+     6      1.793149   1 C  s                20     -1.177898   3 H  s         
+    30     -1.012999   6 C  s                35      0.841269   7 H  s         
+    37      0.671465   8 H  s                24     -0.577879   5 H  s         
+    45     -0.555329  10 C  s                15     -0.543355   2 C  s         
+    22     -0.456514   4 H  s                50      0.454801  11 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.046550D-01
-              MO Center= -2.3D-01, -7.4D-01,  3.2D-02, r^2= 5.5D+00
+ Vector   23  Occ=0.000000D+00  E= 2.046511D-01
+              MO Center= -2.2D-01, -7.4D-01,  3.2D-02, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.452425   6 C  s                20     -1.201384   3 H  s         
-     9     -1.042452   1 C  pz               15     -0.784107   2 C  s         
-    37     -0.767515   8 H  s                35     -0.760244   7 H  s         
-    24      0.700463   5 H  s                22      0.636903   4 H  s         
-    45     -0.381711  10 C  s                50      0.343897  11 H  s         
+    30      1.452519   6 C  s                20     -1.201399   3 H  s         
+     9     -1.042183   1 C  pz               15     -0.784520   2 C  s         
+    37     -0.767490   8 H  s                35     -0.760146   7 H  s         
+    24      0.699936   5 H  s                22      0.636286   4 H  s         
+    45     -0.383253  10 C  s                50      0.344916  11 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.104268D-01
-              MO Center= -4.4D-02,  8.4D-01, -3.4D-02, r^2= 5.7D+00
+ Vector   24  Occ=0.000000D+00  E= 2.104326D-01
+              MO Center= -4.5D-02,  8.4D-01, -3.4D-02, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.836490  10 C  s                50     -1.068834  11 H  s         
-    52     -1.067071  12 H  s                30     -0.840117   6 C  s         
-    20     -0.677927   3 H  s                 9     -0.653928   1 C  pz        
-    22      0.598300   4 H  s                37      0.522330   8 H  s         
-    24      0.468856   5 H  s                35      0.438894   7 H  s         
+    45      1.836358  10 C  s                50     -1.068644  11 H  s         
+    52     -1.067049  12 H  s                30     -0.838890   6 C  s         
+    20     -0.678663   3 H  s                 9     -0.654580   1 C  pz        
+    22      0.598783   4 H  s                37      0.521602   8 H  s         
+    24      0.469332   5 H  s                35      0.438167   7 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.503590D-01
+ Vector   25  Occ=0.000000D+00  E= 2.503529D-01
               MO Center=  3.2D-01, -3.2D-02,  2.7D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.232842   2 C  s                35      1.023405   7 H  s         
-    37     -1.012464   8 H  s                 8     -0.884070   1 C  py        
-    52      0.794655  12 H  s                22      0.748310   4 H  s         
-    32      0.737344   6 C  py                6     -0.691754   1 C  s         
-    50     -0.675897  11 H  s                31      0.593385   6 C  px        
+    15      1.233330   2 C  s                35      1.023144   7 H  s         
+    37     -1.012347   8 H  s                 8     -0.884180   1 C  py        
+    52      0.794738  12 H  s                22      0.748302   4 H  s         
+    32      0.737150   6 C  py                6     -0.692089   1 C  s         
+    50     -0.675726  11 H  s                31      0.593468   6 C  px        
 
- Vector   26  Occ=0.000000D+00  E= 2.554475D-01
+ Vector   26  Occ=0.000000D+00  E= 2.554506D-01
               MO Center= -3.5D-01,  1.3D-01,  1.5D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.555967   2 C  s                 7     -1.068484   1 C  px        
-    50      1.036660  11 H  s                 6     -1.001838   1 C  s         
-    30     -0.852496   6 C  s                46      0.801010  10 C  px        
-    45     -0.762824  10 C  s                31      0.692032   6 C  px        
-    52     -0.521580  12 H  s                24      0.475915   5 H  s         
+    15      2.555745   2 C  s                 7     -1.068376   1 C  px        
+    50      1.036892  11 H  s                 6     -1.001552   1 C  s         
+    30     -0.852583   6 C  s                46      0.801065  10 C  px        
+    45     -0.762868  10 C  s                31      0.692053   6 C  px        
+    52     -0.521602  12 H  s                24      0.476027   5 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.636979D-01
+ Vector   27  Occ=0.000000D+00  E= 3.636972D-01
               MO Center=  5.0D-01,  2.7D-02,  5.3D-02, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.471378   2 C  px               15      1.753361   2 C  s         
-    30     -1.645051   6 C  s                32     -1.344799   6 C  py        
-    46     -1.203750  10 C  px               31      1.089785   6 C  px        
-    45     -1.014298  10 C  s                 6      0.959383   1 C  s         
-    47      0.937363  10 C  py                7      0.910122   1 C  px        
+    16      2.471496   2 C  px               15      1.752985   2 C  s         
+    30     -1.645092   6 C  s                32     -1.344708   6 C  py        
+    46     -1.203967  10 C  px               31      1.089923   6 C  px        
+    45     -1.013929  10 C  s                 6      0.959410   1 C  s         
+    47      0.937026  10 C  py                7      0.910095   1 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 4.173275D-01
+ Vector   28  Occ=0.000000D+00  E= 4.173386D-01
               MO Center=  2.8D-01,  7.0D-01, -1.4D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.833702   2 C  py               45     -2.297099  10 C  s         
-    47      2.298370  10 C  py               31     -1.475174   6 C  px        
-    15      1.175009   2 C  s                30      1.024136   6 C  s         
-    37      0.821604   8 H  s                18     -0.724211   2 C  pz        
-    16     -0.695095   2 C  px               52     -0.645278  12 H  s         
+    17      2.833868   2 C  py               45     -2.297423  10 C  s         
+    47      2.298685  10 C  py               31     -1.474885   6 C  px        
+    15      1.175650   2 C  s                30      1.023822   6 C  s         
+    37      0.821539   8 H  s                18     -0.724172   2 C  pz        
+    16     -0.694675   2 C  px               52     -0.645197  12 H  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.469868D-01
+ Vector   29  Occ=0.000000D+00  E= 6.469835D-01
               MO Center= -2.5D-01, -4.7D-01,  1.0D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.574079   1 C  py               31      0.514431   6 C  px        
-    27     -0.464549   6 C  px                7     -0.445525   1 C  px        
-    21     -0.388872   4 H  s                 4     -0.380999   1 C  py        
-     3      0.354859   1 C  px               43      0.355853  10 C  py        
-    23      0.338887   5 H  s                47     -0.300916  10 C  py        
+     8      0.574010   1 C  py               31      0.514519   6 C  px        
+    27     -0.464604   6 C  px                7     -0.445580   1 C  px        
+    21     -0.388866   4 H  s                 4     -0.380956   1 C  py        
+     3      0.354926   1 C  px               43      0.355805  10 C  py        
+    23      0.338859   5 H  s                47     -0.300853  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.710185D-01
+              MO Center= -4.5D-01, -2.9D-01, -7.6D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.722404   1 C  px               32     -0.638959   6 C  py        
+     9     -0.603883   1 C  pz               46     -0.596568  10 C  px        
+     3     -0.515962   1 C  px                8      0.411699   1 C  py        
+    28      0.399191   6 C  py               39      0.390196   9 H  s         
+    16      0.374357   2 C  px               42      0.362388  10 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.098967D-01
+              MO Center= -5.1D-01, -3.5D-01,  1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.795822   1 C  px               15     -0.609736   2 C  s         
+     8      0.594125   1 C  py                9      0.591425   1 C  pz        
+     3     -0.483751   1 C  px               31     -0.395952   6 C  px        
+    19      0.380906   3 H  s                 4     -0.371730   1 C  py        
+    17      0.369397   2 C  py               14     -0.335553   2 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.413906D-01
+              MO Center=  3.8D-01, -2.3D-01, -2.6D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.862818   9 H  s                31      0.732605   6 C  px        
+    18      0.564712   2 C  pz               14     -0.533731   2 C  pz        
+     9      0.476810   1 C  pz               27     -0.421157   6 C  px        
+    47      0.414952  10 C  py               15      0.409184   2 C  s         
+    38     -0.368413   9 H  s                43     -0.361304  10 C  py        
+
+ Vector   33  Occ=0.000000D+00  E= 7.721457D-01
+              MO Center=  6.3D-01, -3.1D-01, -2.1D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -0.732656   9 H  s                 9      0.720990   1 C  pz        
+    33     -0.683011   6 C  pz               29      0.614094   6 C  pz        
+    38      0.449406   9 H  s                28      0.412534   6 C  py        
+    32     -0.412482   6 C  py               18     -0.379551   2 C  pz        
+    51      0.325592  12 H  s                19      0.306317   3 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 7.931708D-01
+              MO Center=  3.0D-01,  4.0D-01, -1.3D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.759292  10 C  pz               17     -0.658402   2 C  py        
+    48     -0.618093  10 C  pz                9      0.538938   1 C  pz        
+     8      0.427462   1 C  py               33      0.405206   6 C  pz        
+    29     -0.367079   6 C  pz               45      0.322772  10 C  s         
+    36      0.300885   8 H  s                 7     -0.296275   1 C  px        
+
+ Vector   35  Occ=0.000000D+00  E= 8.017987D-01
+              MO Center=  6.0D-01,  4.1D-01, -2.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.876628  10 C  pz               33     -0.839157   6 C  pz        
+    18      0.815111   2 C  pz               17      0.673172   2 C  py        
+    44      0.619912  10 C  pz               29      0.526015   6 C  pz        
+    15     -0.428829   2 C  s                14     -0.422946   2 C  pz        
+    47     -0.343394  10 C  py               43      0.335250  10 C  py        
+
+ Vector   36  Occ=0.000000D+00  E= 8.436242D-01
+              MO Center=  3.4D-01,  2.7D-01,  1.8D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.055312   2 C  px               31      0.790832   6 C  px        
+    17     -0.628059   2 C  py               47     -0.610510  10 C  py        
+    12     -0.561824   2 C  px               49      0.502234  11 H  s         
+    33      0.421563   6 C  pz               13      0.417424   2 C  py        
+     7      0.407376   1 C  px               34     -0.385759   7 H  s         
+
+ Vector   37  Occ=0.000000D+00  E= 8.582962D-01
+              MO Center= -1.5D-01,  2.6D-01,  7.4D-03, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.009126   2 C  px               47      0.805545  10 C  py        
+     7      0.735026   1 C  px               17      0.592827   2 C  py        
+    18     -0.582220   2 C  pz                8      0.524493   1 C  py        
+    12     -0.516096   2 C  px               13     -0.457280   2 C  py        
+    43     -0.451680  10 C  py               51     -0.440195  12 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.233590D-01
+              MO Center= -1.2D-01, -3.8D-01, -8.9D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.137515   2 C  px               17     -1.036374   2 C  py        
+     8      0.941793   1 C  py                9     -0.924495   1 C  pz        
+    30     -0.839634   6 C  s                45      0.842164  10 C  s         
+    24      0.742856   5 H  s                18      0.713526   2 C  pz        
+    46     -0.649666  10 C  px               39     -0.615088   9 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.546444D-01
+              MO Center= -1.9D-01, -1.9D-01, -1.5D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.667473   2 C  py                8     -1.257307   1 C  py        
+    45     -1.105652  10 C  s                22      0.793848   4 H  s         
+    30      0.750230   6 C  s                 7      0.690107   1 C  px        
+    24     -0.592020   5 H  s                39     -0.587195   9 H  s         
+     4      0.583491   1 C  py               18     -0.534941   2 C  pz        
+
+ Vector   40  Occ=0.000000D+00  E= 1.002870D+00
+              MO Center=  2.4D-01, -2.3D-01,  2.8D-03, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.150483   2 C  px               32     -1.079003   6 C  py        
+    37      0.953355   8 H  s                20      0.802615   3 H  s         
+     8      0.786720   1 C  py               35     -0.772905   7 H  s         
+     9      0.752669   1 C  pz               46     -0.747349  10 C  px        
+     6      0.707841   1 C  s                52      0.699844  12 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043236D+00
+              MO Center= -1.4D-01, -5.9D-01, -6.9D-02, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.025869   6 C  py               20      1.014809   3 H  s         
+    35      0.971205   7 H  s                16     -0.850621   2 C  px        
+    46      0.758036  10 C  px                6     -0.696145   1 C  s         
+     9      0.674624   1 C  pz               19     -0.666357   3 H  s         
+    37     -0.576847   8 H  s                50      0.572585  11 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.067172D+00
+              MO Center= -3.4D-01,  4.1D-02,  1.9D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.487001  10 C  px               50      1.083680  11 H  s         
+    24      1.062859   5 H  s                52     -0.914892  12 H  s         
+    42     -0.669278  10 C  px               23     -0.637468   5 H  s         
+    35     -0.632914   7 H  s                16     -0.566349   2 C  px        
+     8      0.549846   1 C  py               37      0.514039   8 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.083697D+00
+              MO Center= -3.4D-01, -3.1D-02, -4.8D-03, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.876282  12 H  s                46      0.834578  10 C  px        
+    50      0.691189  11 H  s                20      0.682109   3 H  s         
+    32     -0.622976   6 C  py               23      0.618728   5 H  s         
+    22     -0.557200   4 H  s                37      0.551006   8 H  s         
+    31     -0.535403   6 C  px               24     -0.523056   5 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.091509D+00
+              MO Center= -1.2D+00, -2.3D-01,  1.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      0.972126   4 H  s                46     -0.952432  10 C  px        
+    22     -0.860013   4 H  s                17      0.609922   2 C  py        
+    23     -0.522370   5 H  s                45     -0.428713  10 C  s         
+    52      0.402047  12 H  s                 8     -0.392833   1 C  py        
+    32      0.393233   6 C  py               42      0.390752  10 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.133829D+00
+              MO Center=  1.3D+00,  3.3D-01,  2.5D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.219846  10 C  py               17      1.080862   2 C  py        
+    37      1.033351   8 H  s                31     -1.014055   6 C  px        
+    16     -0.967422   2 C  px               32      0.829886   6 C  py        
+    36     -0.819281   8 H  s                52     -0.805691  12 H  s         
+    35      0.711415   7 H  s                50     -0.686860  11 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.144813D+00
+              MO Center= -4.3D-01, -3.0D-01,  1.8D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.017702   2 C  px                7      0.926820   1 C  px        
+    22      0.840521   4 H  s                47      0.717256  10 C  py        
+    24      0.703002   5 H  s                31      0.662083   6 C  px        
+    50     -0.593328  11 H  s                 9     -0.575886   1 C  pz        
+    35     -0.517387   7 H  s                15      0.511876   2 C  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.217887D+00
+              MO Center=  3.8D-01, -2.0D-01,  2.9D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.240642   2 C  py               45     -1.850646  10 C  s         
+    31     -1.169523   6 C  px               30      1.074757   6 C  s         
+    47      1.025822  10 C  py               32     -0.900297   6 C  py        
+    46      0.828382  10 C  px               18     -0.791630   2 C  pz        
+    13     -0.680405   2 C  py               34     -0.652018   7 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.472655D+00
+              MO Center= -6.8D-02,  2.7D-01, -2.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      3.558765   2 C  px               46     -1.981378  10 C  px        
+    30     -1.783612   6 C  s                 6      1.394071   1 C  s         
+    32     -0.921679   6 C  py               17      0.859282   2 C  py        
+    45     -0.854492  10 C  s                12     -0.687064   2 C  px        
+     8      0.678002   1 C  py                7      0.671967   1 C  px        
+
+ Vector   49  Occ=0.000000D+00  E= 1.509821D+00
+              MO Center=  2.1D-01,  4.4D-01, -1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      2.337467  10 C  s                 6      1.606352   1 C  s         
+    41     -1.275040  10 C  s                16      1.051554   2 C  px        
+    26     -0.891186   6 C  s                50     -0.750694  11 H  s         
+    30      0.738317   6 C  s                46     -0.654310  10 C  px        
+     2     -0.647458   1 C  s                17     -0.634095   2 C  py        
+
+ Vector   50  Occ=0.000000D+00  E= 1.661847D+00
+              MO Center=  8.9D-01,  7.6D-03,  1.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.700223   6 C  s                45     -2.542968  10 C  s         
+    26     -1.589158   6 C  s                17      1.564105   2 C  py        
+    41      1.104703  10 C  s                16     -0.968562   2 C  px        
+    15     -0.750322   2 C  s                31     -0.689972   6 C  px        
+    47      0.574282  10 C  py               37     -0.569178   8 H  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.877728D+00
+              MO Center= -4.2D-01, -2.2D-01,  1.7D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.111933   1 C  s                45     -2.760199  10 C  s         
+    16      2.645405   2 C  px               30     -2.480202   6 C  s         
+    15      2.174462   2 C  s                 2     -1.580638   1 C  s         
+    17      1.351838   2 C  py               47      0.940541  10 C  py        
+    41      0.808219  10 C  s                32     -0.784824   6 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.106239D+00
+              MO Center= -2.2D-01, -1.9D-01, -1.3D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.217420   2 C  s                 6     -3.120404   1 C  s         
+    45     -2.075001  10 C  s                11     -1.849339   2 C  s         
+    30     -1.170578   6 C  s                 2      1.140425   1 C  s         
+    47      0.778953  10 C  py                7     -0.652374   1 C  px        
+    38     -0.535876   9 H  s                18     -0.527379   2 C  pz        
 
 
  center of mass
  --------------
- x =   0.08237785 y =  -0.08482620 z =   0.03183090
+ x =   0.08238056 y =  -0.08483013 z =   0.03180861
 
  moments of inertia (a.u.)
  ------------------
-         191.993039127346         -13.173029889592          -0.414782350140
-         -13.173029889592         218.946107710363          36.596671934306
-          -0.414782350140          36.596671934306         366.236135072466
+         191.992533345004         -13.173023405517          -0.414344901177
+         -13.173023405517         218.944276071660          36.595007293528
+          -0.414344901177          36.595007293528         366.236004651370
 
      Multipole analysis of the density
      ---------------------------------
@@ -33512,19 +53231,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.232960     -1.143882     -1.143882      2.054805
-     1   0 1 0     -0.320796      1.495247      1.495247     -3.311290
-     1   0 0 1     -0.004954     -0.399923     -0.399923      0.794892
+     1   1 0 0     -0.233485     -1.144180     -1.144180      2.054874
+     1   0 1 0     -0.319875      1.495757      1.495757     -3.311390
+     1   0 0 1     -0.005371     -0.399847     -0.399847      0.794323
 
-     2   2 0 0    -19.485781    -73.552170    -73.552170    127.618558
-     2   1 1 0      0.871664     -4.385984     -4.385984      9.643631
-     2   1 0 1     -0.060362      0.072839      0.072839     -0.206039
-     2   0 2 0    -21.112441    -64.869038    -64.869038    108.625634
-     2   0 1 1     -0.157341     11.134442     11.134442    -22.426224
-     2   0 0 2    -20.259183    -19.578658    -19.578658     18.898133
+     2   2 0 0    -19.487199    -73.552636    -73.552636    127.618074
+     2   1 1 0      0.872734     -4.385476     -4.385476      9.643686
+     2   1 0 1     -0.060544      0.072800      0.072800     -0.206143
+     2   0 2 0    -21.111936    -64.868841    -64.868841    108.625747
+     2   0 1 1     -0.157755     11.133848     11.133848    -22.425452
+     2   0 0 2    -20.258418    -19.577975    -19.577975     18.897532
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -33545,28 +53325,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.359273  -1.386249   0.288767    0.001742  -0.002186  -0.003960
-   2 C       0.137905   0.012077   0.062487    0.021454  -0.025211   0.010730
-   3 H      -2.845738  -2.241328  -1.511900    0.002108   0.003677   0.004750
-   4 H      -3.866856  -0.099726   0.802461    0.004450  -0.005211  -0.001627
-   5 H      -2.277679  -2.888816   1.685129   -0.002370   0.003287  -0.004834
-   6 C       2.417411  -1.382367   0.386659   -0.024436   0.016739   0.027311
-   7 H       2.444227  -2.879838   1.786940    0.002243   0.014001   0.014495
-   8 H       4.145871  -0.288371   0.310748   -0.000947  -0.001418  -0.000904
-   9 H       1.125171  -0.610003  -2.440001   -0.021626   0.028925  -0.044973
-  10 C       0.231878   2.518279  -0.572718    0.004252  -0.022661  -0.013979
-  11 H      -1.316487   3.734484  -0.138793    0.013960  -0.006146   0.012945
-  12 H       2.078773   3.391871  -0.690860   -0.000831  -0.003795   0.000046
+   1 C      -2.359270  -1.386248   0.288746    0.001740  -0.002186  -0.003960
+   2 C       0.137903   0.012080   0.062403    0.021456  -0.025216   0.010730
+   3 H      -2.845739  -2.241338  -1.511901    0.002111   0.003681   0.004751
+   4 H      -3.866847  -0.099724   0.802456    0.004448  -0.005208  -0.001626
+   5 H      -2.277666  -2.888810   1.685139   -0.002372   0.003286  -0.004832
+   6 C       2.417405  -1.382394   0.386615   -0.024434   0.016746   0.027320
+   7 H       2.444222  -2.879818   1.787000    0.002242   0.013998   0.014482
+   8 H       4.145872  -0.288362   0.310744   -0.000949  -0.001417  -0.000907
+   9 H       1.125135  -0.609972  -2.439950   -0.021617   0.028912  -0.044969
+  10 C       0.231896   2.518282  -0.572683    0.004251  -0.022658  -0.013990
+  11 H      -1.316478   3.734461  -0.138801    0.013957  -0.006142   0.012955
+  12 H       2.078768   3.391857  -0.690850   -0.000834  -0.003796   0.000048
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     5
- neb: final energy  -156.19672724554493     
+ neb: final energy  -156.19672936515661     
  neb: running bead                     6
 
                                  NWChem DFT Module
@@ -33576,6 +53356,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -33592,9 +53382,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -33623,7 +53413,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -33635,316 +53425,573 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    221.1
-   Time prior to 1st pass:    221.1
+   Time after variat. SCF:     39.3
+   Time prior to 1st pass:     39.3
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215829
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.961D+05 #integrals = 8.902D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1151002
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.1963864812 -2.77D+02  4.62D-04  3.59D-04   221.7
- d= 0,ls=0.0,diis     2   -156.1964525708 -6.61D-05  1.41D-04  1.15D-05   222.1
- d= 0,ls=0.0,diis     3   -156.1964537013 -1.13D-06  6.18D-05  9.68D-06   222.3
- d= 0,ls=0.0,diis     4   -156.1964550988 -1.40D-06  1.80D-05  5.08D-07   222.7
- d= 0,ls=0.0,diis     5   -156.1964551199 -2.11D-08  1.91D-05  3.00D-07   223.0
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.1964551579 -3.80D-08  6.18D-06  1.28D-07   223.3
- d= 0,ls=0.0,diis     7   -156.1964551776 -1.97D-08  5.74D-06  9.88D-09   223.6
+ d= 0,ls=0.0,diis     1   -156.1963881649 -2.77D+02  4.54D-04  3.62D-04    39.4
+ d= 0,ls=0.0,diis     2   -156.1964542386 -6.61D-05  1.52D-04  1.24D-05    39.4
+ d= 0,ls=0.0,diis     3   -156.1964541750  6.36D-08  1.00D-04  1.96D-05    39.5
+ d= 0,ls=0.0,diis     4   -156.1964560057 -1.83D-06  5.89D-05  5.63D-06    39.5
+ d= 0,ls=0.0,diis     5   -156.1964569587 -9.53D-07  1.09D-05  4.13D-07    39.5
+ d= 0,ls=0.0,diis     6   -156.1964570118 -5.31D-08  5.67D-06  5.30D-08    39.6
 
 
-         Total DFT energy =     -156.196455177572
-      One electron energy =     -447.488124618097
-           Coulomb energy =      194.959235184769
-    Exchange-Corr. energy =      -24.543289200162
- Nuclear repulsion energy =      120.875723455918
+         Total DFT energy =     -156.196457011838
+      One electron energy =     -447.488877455219
+           Coulomb energy =      194.959647317813
+    Exchange-Corr. energy =      -24.543294729144
+ Nuclear repulsion energy =      120.876067854713
 
- Numeric. integr. density =       31.999987234966
+ Numeric. integr. density =       31.999987230701
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.007950D+01
+ Vector    1  Occ=2.000000D+00  E=-1.016098D+01
+              MO Center=  1.1D-01, -5.9D-02,  5.2D-02, r^2= 2.9D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.986587   2 C  s                11      0.114856   2 C  s         
+    15     -0.109155   2 C  s                30      0.031345   6 C  s         
+    45      0.026333  10 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.012231D+01
+              MO Center= -1.2D+00, -7.5D-01,  1.6D-01, r^2= 4.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.985298   1 C  s                 2      0.112666   1 C  s         
+     6     -0.095613   1 C  s                40     -0.044578  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011761D+01
+              MO Center=  1.4D-01,  1.3D+00, -4.0D-01, r^2= 4.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.984721  10 C  s                41      0.107857  10 C  s         
+    45     -0.078536  10 C  s                 1      0.044090   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.007949D+01
               MO Center=  1.3D+00, -7.2D-01,  3.2D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985576   6 C  s         
+    25      0.985576   6 C  s                26      0.107433   6 C  s         
+    30     -0.081435   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.377487D-01
+ Vector    5  Occ=2.000000D+00  E=-8.377494D-01
               MO Center=  9.8D-02, -1.2D-02, -6.5D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.451757   2 C  s                 6      0.195488   1 C  s         
-    10     -0.176226   2 C  s                45      0.169916  10 C  s         
-    11      0.168357   2 C  s         
+    15      0.451743   2 C  s                 6      0.195479   1 C  s         
+    10     -0.176224   2 C  s                45      0.169950  10 C  s         
+    11      0.168352   2 C  s                30      0.132457   6 C  s         
+    41      0.103098  10 C  s                40     -0.098952  10 C  s         
+    26      0.095236   6 C  s                 2      0.091119   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.038446D-01
+ Vector    6  Occ=2.000000D+00  E=-7.038453D-01
               MO Center= -7.5D-01, -4.2D-01,  7.0D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.560196   1 C  s                45     -0.216834  10 C  s         
-     1     -0.185182   1 C  s                 2      0.176018   1 C  s         
+     6      0.560193   1 C  s                45     -0.216891  10 C  s         
+     1     -0.185182   1 C  s                 2      0.176019   1 C  s         
+    12     -0.143008   2 C  px               30     -0.127350   6 C  s         
+    19      0.110016   3 H  s                23      0.110089   5 H  s         
+    21      0.107976   4 H  s                13     -0.089197   2 C  py        
 
- Vector    7  Occ=2.000000D+00  E=-6.636421D-01
+ Vector    7  Occ=2.000000D+00  E=-6.636471D-01
               MO Center=  5.7D-01,  1.5D-01,  8.5D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     30      0.397216   6 C  s                45     -0.394532  10 C  s         
-    13     -0.176202   2 C  py               26      0.160558   6 C  s         
-    25     -0.157270   6 C  s         
+    13     -0.176179   2 C  py               26      0.160566   6 C  s         
+    25     -0.157277   6 C  s                41     -0.141716  10 C  s         
+    40      0.140904  10 C  s                12      0.126482   2 C  px        
+    34      0.102623   7 H  s                49     -0.100462  11 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.311776D-01
-              MO Center=  3.2D-01,  2.4D-01,  1.8D-02, r^2= 3.5D+00
+ Vector    8  Occ=2.000000D+00  E=-5.311846D-01
+              MO Center=  3.2D-01,  2.4D-01,  1.7D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.478263   2 C  s                45     -0.315366  10 C  s         
-    30     -0.296167   6 C  s                43     -0.186260  10 C  py        
-     6     -0.170298   1 C  s         
+    15      0.478244   2 C  s                45     -0.315357  10 C  s         
+    30     -0.296166   6 C  s                43     -0.186297  10 C  py        
+     6     -0.170292   1 C  s                 3      0.125222   1 C  px        
+    51     -0.119797  12 H  s                49     -0.117786  11 H  s         
+    27     -0.115797   6 C  px               34     -0.106793   7 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.750664D-01
+ Vector    9  Occ=2.000000D+00  E=-4.750687D-01
               MO Center= -1.5D-01, -5.4D-02, -7.7D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.171760   1 C  px               42     -0.170721  10 C  px        
-    12     -0.160349   2 C  px               16     -0.158702   2 C  px        
+     3      0.171767   1 C  px               42     -0.170759  10 C  px        
+    12     -0.160342   2 C  px               16     -0.158700   2 C  px        
+    14      0.145058   2 C  pz                6     -0.139687   1 C  s         
+    19     -0.132059   3 H  s                49      0.124497  11 H  s         
+    15      0.120605   2 C  s                 4      0.114261   1 C  py        
 
- Vector   10  Occ=2.000000D+00  E=-4.490992D-01
+ Vector   10  Occ=2.000000D+00  E=-4.491009D-01
               MO Center=  9.8D-02, -1.3D-01,  1.5D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.207863   6 C  px                4      0.204107   1 C  py        
-    30      0.190605   6 C  s                13      0.176887   2 C  py        
+    27      0.207874   6 C  px                4      0.204084   1 C  py        
+    30      0.190620   6 C  s                13      0.176900   2 C  py        
+    43     -0.146514  10 C  py                8      0.145094   1 C  py        
+    17      0.138534   2 C  py               42     -0.134730  10 C  px        
+    23     -0.131930   5 H  s                51     -0.131222  12 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.333269D-01
+ Vector   11  Occ=2.000000D+00  E=-4.333270D-01
               MO Center= -6.0D-01, -4.2D-01,  4.5D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.272051   1 C  pz                9      0.210375   1 C  pz        
-    19     -0.159699   3 H  s         
+     5      0.272062   1 C  pz                9      0.210381   1 C  pz        
+    19     -0.159708   3 H  s                28      0.149549   6 C  py        
+    20     -0.143963   3 H  s                21      0.133759   4 H  s         
+    14      0.119504   2 C  pz               13      0.113674   2 C  py        
+    22      0.107057   4 H  s                12      0.105016   2 C  px        
 
- Vector   12  Occ=2.000000D+00  E=-3.787979D-01
-              MO Center= -3.8D-01, -5.0D-01,  2.4D-01, r^2= 3.0D+00
+ Vector   12  Occ=2.000000D+00  E=-3.787988D-01
+              MO Center= -3.8D-01, -5.1D-01,  2.4D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23     -0.193530   5 H  s                27     -0.190500   6 C  px        
-    24     -0.189335   5 H  s                 4      0.186848   1 C  py        
-    43      0.179871  10 C  py               13     -0.168896   2 C  py        
-     5     -0.160864   1 C  pz                8      0.158058   1 C  py        
+    23     -0.193516   5 H  s                27     -0.190485   6 C  px        
+    24     -0.189322   5 H  s                 4      0.186816   1 C  py        
+    43      0.179868  10 C  py               13     -0.168879   2 C  py        
+     5     -0.160872   1 C  pz                8      0.158034   1 C  py        
+    12      0.147817   2 C  px                9     -0.134348   1 C  pz        
 
- Vector   13  Occ=2.000000D+00  E=-3.713453D-01
+ Vector   13  Occ=2.000000D+00  E=-3.713522D-01
               MO Center=  2.9D-01,  2.9D-01,  3.0D-02, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.255358  10 C  px               28     -0.208818   6 C  py        
-    46      0.195653  10 C  px                4      0.184500   1 C  py        
-    51      0.166584  12 H  s                49     -0.159444  11 H  s         
-    34      0.151510   7 H  s                52      0.152241  12 H  s         
+    42      0.255381  10 C  px               28     -0.208776   6 C  py        
+    46      0.195671  10 C  px                4      0.184566   1 C  py        
+    51      0.166608  12 H  s                49     -0.159442  11 H  s         
+    52      0.152270  12 H  s                34      0.151485   7 H  s         
+     8      0.145260   1 C  py               50     -0.144963  11 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.528599D-01
+ Vector   14  Occ=2.000000D+00  E=-3.528621D-01
               MO Center=  2.1D-01, -3.8D-02,  1.1D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.226503   1 C  px               12     -0.203709   2 C  px        
-     7      0.180334   1 C  px               27      0.173088   6 C  px        
-    37      0.169242   8 H  s                42      0.161939  10 C  px        
-    39     -0.156475   9 H  s                36      0.151546   8 H  s         
+     3      0.226468   1 C  px               12     -0.203653   2 C  px        
+     7      0.180306   1 C  px               27      0.173051   6 C  px        
+    37      0.169203   8 H  s                42      0.161894  10 C  px        
+    39     -0.156588   9 H  s                36      0.151515   8 H  s         
+    16     -0.141894   2 C  px               52      0.139870  12 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.481924D-01
+ Vector   15  Occ=2.000000D+00  E=-3.481901D-01
               MO Center=  1.1D-01, -1.3D-01, -1.4D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.224431   2 C  py               39     -0.200456   9 H  s         
-    43     -0.171788  10 C  py               17      0.161158   2 C  py        
-    29      0.159982   6 C  pz               20      0.158760   3 H  s         
-     5     -0.153187   1 C  pz               19      0.151757   3 H  s         
-    44      0.151397  10 C  pz        
+    13      0.224431   2 C  py               39     -0.200368   9 H  s         
+    43     -0.171808  10 C  py               17      0.161147   2 C  py        
+    29      0.159970   6 C  pz               20      0.158757   3 H  s         
+     5     -0.153138   1 C  pz               19      0.151742   3 H  s         
+    44      0.151384  10 C  pz               33      0.139885   6 C  pz        
 
- Vector   16  Occ=2.000000D+00  E=-1.590350D-01
+ Vector   16  Occ=2.000000D+00  E=-1.590412D-01
               MO Center=  7.2D-01,  1.2D-01, -1.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.421711  10 C  pz               33      0.390822   6 C  pz        
-    44     -0.308179  10 C  pz               29      0.286192   6 C  pz        
-    32      0.237098   6 C  py               28      0.202499   6 C  py        
-    18      0.172758   2 C  pz               39      0.169626   9 H  s         
+    48     -0.421746  10 C  pz               33      0.390781   6 C  pz        
+    44     -0.308212  10 C  pz               29      0.286166   6 C  pz        
+    32      0.237088   6 C  py               28      0.202498   6 C  py        
+    18      0.172786   2 C  pz               39      0.169571   9 H  s         
+    14      0.132860   2 C  pz               45      0.122457  10 C  s         
 
- Vector   17  Occ=0.000000D+00  E=-4.061533D-02
+ Vector   17  Occ=0.000000D+00  E=-4.061337D-02
               MO Center=  3.7D-01,  3.0D-01, -9.2D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.890085   9 H  s                48      0.422340  10 C  pz        
-    45     -0.408905  10 C  s                44      0.269305  10 C  pz        
-    38      0.266501   9 H  s                30     -0.215966   6 C  s         
-    33      0.194471   6 C  pz               29      0.162023   6 C  pz        
-    50      0.152451  11 H  s         
+    39      0.890028   9 H  s                48      0.422321  10 C  pz        
+    45     -0.408982  10 C  s                44      0.269299  10 C  pz        
+    38      0.266496   9 H  s                30     -0.216008   6 C  s         
+    33      0.194601   6 C  pz               29      0.162095   6 C  pz        
+    50      0.152519  11 H  s                18      0.149366   2 C  pz        
 
- Vector   18  Occ=0.000000D+00  E= 3.064136D-02
+ Vector   18  Occ=0.000000D+00  E= 3.065356D-02
               MO Center=  3.2D-01, -2.6D-01, -1.8D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.760798   2 C  pz               39      0.507414   9 H  s         
-    20      0.441142   3 H  s                33     -0.417473   6 C  pz        
-    14      0.389845   2 C  pz               15     -0.318342   2 C  s         
-    45      0.255230  10 C  s                30      0.253660   6 C  s         
-    32     -0.237455   6 C  py               48     -0.203009  10 C  pz        
+    18      0.760847   2 C  pz               39      0.507658   9 H  s         
+    20      0.441203   3 H  s                33     -0.417468   6 C  pz        
+    14      0.389844   2 C  pz               15     -0.318433   2 C  s         
+    45      0.255174  10 C  s                30      0.253584   6 C  s         
+    32     -0.237451   6 C  py               48     -0.202869  10 C  pz        
 
- Vector   19  Occ=0.000000D+00  E= 1.313388D-01
+ Vector   19  Occ=0.000000D+00  E= 1.313364D-01
               MO Center= -3.9D-01, -1.4D-01,  2.4D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.520323   1 C  s                22     -0.878110   4 H  s         
-    24     -0.866595   5 H  s                52     -0.723285  12 H  s         
-    45      0.657559  10 C  s                37     -0.626531   8 H  s         
-    30      0.551084   6 C  s                20     -0.544635   3 H  s         
-    47      0.503243  10 C  py               50     -0.474114  11 H  s         
+     6      1.520181   1 C  s                22     -0.878126   4 H  s         
+    24     -0.866472   5 H  s                52     -0.723428  12 H  s         
+    45      0.657729  10 C  s                37     -0.626488   8 H  s         
+    30      0.550998   6 C  s                20     -0.544545   3 H  s         
+    47      0.503333  10 C  py               50     -0.474251  11 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.640520D-01
+ Vector   20  Occ=0.000000D+00  E= 1.640435D-01
               MO Center= -8.2D-01,  2.9D-01,  2.2D-01, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.078352   4 H  s                50      0.946466  11 H  s         
-    24     -0.888632   5 H  s                 7      0.744451   1 C  px        
-    46      0.731767  10 C  px               52     -0.732963  12 H  s         
-     8     -0.612545   1 C  py               47     -0.314593  10 C  py        
-    31      0.238468   6 C  px               15     -0.224873   2 C  s         
+    22      1.077841   4 H  s                50      0.946942  11 H  s         
+    24     -0.888088   5 H  s                 7      0.744496   1 C  px        
+    46      0.732135  10 C  px               52     -0.733351  12 H  s         
+     8     -0.611992   1 C  py               47     -0.314552  10 C  py        
+    31      0.238663   6 C  px               15     -0.225062   2 C  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.693311D-01
-              MO Center=  2.1D-01, -4.0D-01,  3.8D-01, r^2= 5.3D+00
+ Vector   21  Occ=0.000000D+00  E= 1.693309D-01
+              MO Center=  2.1D-01, -4.1D-01,  3.8D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.900624   7 H  s                 8      0.838462   1 C  py        
-    37     -0.834656   8 H  s                24      0.820429   5 H  s         
-    32      0.577016   6 C  py               52     -0.546109  12 H  s         
-    22     -0.522943   4 H  s                50      0.503924  11 H  s         
-    46      0.440703  10 C  px               33     -0.416472   6 C  pz        
+    35      0.900648   7 H  s                 8      0.838879   1 C  py        
+    37     -0.834377   8 H  s                24      0.821068   5 H  s         
+    32      0.577005   6 C  py               52     -0.545606  12 H  s         
+    22     -0.523718   4 H  s                50      0.503495  11 H  s         
+    46      0.440288  10 C  px               33     -0.416486   6 C  pz        
 
- Vector   22  Occ=0.000000D+00  E= 1.819547D-01
+ Vector   22  Occ=0.000000D+00  E= 1.819502D-01
               MO Center= -5.3D-01, -4.6D-02, -2.5D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.791537   1 C  s                20     -1.182024   3 H  s         
-    45     -1.007538  10 C  s                50      0.843926  11 H  s         
-    52      0.667408  12 H  s                22     -0.563181   4 H  s         
-    30     -0.556772   6 C  s                15     -0.544573   2 C  s         
-    47     -0.505177  10 C  py               24     -0.467725   5 H  s         
+     6      1.791573   1 C  s                20     -1.181672   3 H  s         
+    45     -1.008130  10 C  s                50      0.844147  11 H  s         
+    52      0.667819  12 H  s                22     -0.563568   4 H  s         
+    30     -0.556336   6 C  s                15     -0.544180   2 C  s         
+    47     -0.505185  10 C  py               24     -0.467976   5 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.047998D-01
-              MO Center= -6.9D-01,  1.3D-03, -2.0D-01, r^2= 5.4D+00
+ Vector   23  Occ=0.000000D+00  E= 2.047961D-01
+              MO Center= -6.8D-01,  1.4D-03, -2.0D-01, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.437342  10 C  s                20     -1.212923   3 H  s         
-     9     -1.073132   1 C  pz               15     -0.780437   2 C  s         
-    52     -0.760126  12 H  s                50     -0.753356  11 H  s         
-    22      0.710937   4 H  s                24      0.648906   5 H  s         
-    18      0.454729   2 C  pz               30     -0.345673   6 C  s         
+    45      1.437585  10 C  s                20     -1.212845   3 H  s         
+     9     -1.072785   1 C  pz               15     -0.780804   2 C  s         
+    52     -0.760216  12 H  s                50     -0.753329  11 H  s         
+    22      0.710369   4 H  s                24      0.648223   5 H  s         
+    18      0.454821   2 C  pz               30     -0.347468   6 C  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.102999D-01
+ Vector   24  Occ=0.000000D+00  E= 2.103040D-01
               MO Center=  7.6D-01, -5.1D-01,  3.9D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.845212   6 C  s                35     -1.074944   7 H  s         
-    37     -1.073062   8 H  s                45     -0.867768  10 C  s         
-    20     -0.653744   3 H  s                 9     -0.634785   1 C  pz        
-    24      0.585637   5 H  s                52      0.535497  12 H  s         
-    22      0.455589   4 H  s                50      0.452728  11 H  s         
+    30      1.845041   6 C  s                35     -1.074728   7 H  s         
+    37     -1.072985   8 H  s                45     -0.866372  10 C  s         
+    20     -0.654664   3 H  s                 9     -0.635629   1 C  pz        
+    24      0.586224   5 H  s                52      0.534718  12 H  s         
+    22      0.456171   4 H  s                50      0.451894  11 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.504780D-01
+ Vector   25  Occ=0.000000D+00  E= 2.504722D-01
               MO Center=  1.6D-01,  2.6D-01,  1.9D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.220638   2 C  s                46      1.021916  10 C  px        
-    50      1.024070  11 H  s                52     -1.014610  12 H  s         
-     7     -0.861616   1 C  px               37      0.794418   8 H  s         
-    24      0.747883   5 H  s                 6     -0.687156   1 C  s         
-    35     -0.684634   7 H  s                32     -0.633375   6 C  py        
+    15      1.220367   2 C  s                46      1.021764  10 C  px        
+    50      1.023811  11 H  s                52     -1.014522  12 H  s         
+     7     -0.861634   1 C  px               37      0.794627   8 H  s         
+    24      0.747951   5 H  s                 6     -0.687193   1 C  s         
+    35     -0.684802   7 H  s                32     -0.633424   6 C  py        
 
- Vector   26  Occ=0.000000D+00  E= 2.553260D-01
+ Vector   26  Occ=0.000000D+00  E= 2.553300D-01
               MO Center= -5.6D-02, -4.0D-01,  3.1D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.562242   2 C  s                35      1.033605   7 H  s         
-     6     -1.004698   1 C  s                45     -0.855896  10 C  s         
-     8     -0.846629   1 C  py               30     -0.766241   6 C  s         
-     7     -0.741915   1 C  px               47      0.723660  10 C  py        
-    31      0.692642   6 C  px               16     -0.604968   2 C  px        
+    15      2.562441   2 C  s                35      1.033592   7 H  s         
+     6     -1.004665   1 C  s                45     -0.855990  10 C  s         
+     8     -0.846599   1 C  py               30     -0.766400   6 C  s         
+     7     -0.741941   1 C  px               47      0.723812  10 C  py        
+    31      0.692551   6 C  px               16     -0.604960   2 C  px        
 
  Vector   27  Occ=0.000000D+00  E= 3.636980D-01
               MO Center=  3.6D-01,  2.9D-01, -2.6D-02, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      1.825560   2 C  px               15      1.755121   2 C  s         
-    17      1.684126   2 C  py               45     -1.645461  10 C  s         
-    47      1.638748  10 C  py               32     -1.401359   6 C  py        
-     7      1.120435   1 C  px               30     -1.014011   6 C  s         
-     6      0.958339   1 C  s                35     -0.894615   7 H  s         
+    16      1.825352   2 C  px               15      1.754768   2 C  s         
+    17      1.684412   2 C  py               45     -1.645504  10 C  s         
+    47      1.638807  10 C  py               32     -1.401341   6 C  py        
+     7      1.120534   1 C  px               30     -1.013706   6 C  s         
+     6      0.958396   1 C  s                35     -0.894734   7 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.172517D-01
+ Vector   28  Occ=0.000000D+00  E= 4.172624D-01
               MO Center=  8.2D-01, -2.5D-01,  1.5D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.291639   6 C  s                31     -2.231972   6 C  px        
-    16     -2.057239   2 C  px               17      2.056794   2 C  py        
-    15     -1.167260   2 C  s                47      1.168464  10 C  py        
-    45     -1.026882  10 C  s                46      0.841462  10 C  px        
-     8     -0.827009   1 C  py               52     -0.821618  12 H  s         
+    30      2.291976   6 C  s                31     -2.232149   6 C  px        
+    16     -2.057585   2 C  px               17      2.056556   2 C  py        
+    15     -1.167873   2 C  s                47      1.168170  10 C  py        
+    45     -1.026600  10 C  s                46      0.841469  10 C  px        
+     8     -0.827045   1 C  py               52     -0.821556  12 H  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.469680D-01
-              MO Center= -4.6D-01, -9.2D-02, -1.0D-02, r^2= 3.4D+00
+ Vector   29  Occ=0.000000D+00  E= 6.469649D-01
+              MO Center= -4.6D-01, -9.2D-02, -1.1D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.626982   1 C  py                4     -0.464341   1 C  py        
-    46     -0.426232  10 C  px               23      0.390213   5 H  s         
-    27     -0.373752   6 C  px               31      0.351092   6 C  px        
-    43      0.349591  10 C  py               42      0.341875  10 C  px        
-    21     -0.337097   4 H  s                47     -0.333806  10 C  py        
+     8      0.626949   1 C  py                4     -0.464347   1 C  py        
+    46     -0.426291  10 C  px               23      0.390205   5 H  s         
+    27     -0.373702   6 C  px               31      0.351022   6 C  px        
+    43      0.349622  10 C  py               42      0.341922  10 C  px        
+    21     -0.337077   4 H  s                47     -0.333870  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.710114D-01
+              MO Center= -3.9D-01, -4.0D-01, -4.5D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.872010   1 C  px                3     -0.618216   1 C  px        
+    32     -0.579032   6 C  py               46     -0.545357  10 C  px        
+     9     -0.524197   1 C  pz               16      0.438675   2 C  px        
+    47      0.424927  10 C  py               39      0.390903   9 H  s         
+    28      0.346665   6 C  py                6      0.313650   1 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.097893D-01
+              MO Center= -5.3D-01, -3.1D-01,  1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.769836   1 C  px                8      0.640231   1 C  py        
+    15     -0.609902   2 C  s                 9      0.578486   1 C  pz        
+     3     -0.486671   1 C  px               16      0.428289   2 C  px        
+    19      0.381456   3 H  s                 4     -0.366698   1 C  py        
+    44     -0.366520  10 C  pz               14     -0.346572   2 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.413683D-01
+              MO Center=  1.1D-01,  2.6D-01, -1.7D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.863620   9 H  s                47      0.831815  10 C  py        
+    16     -0.497478   2 C  px               14     -0.484987   2 C  pz        
+    43     -0.486222  10 C  py                9      0.450589   1 C  pz        
+    18      0.450132   2 C  pz               15      0.411035   2 C  s         
+    31      0.380672   6 C  px               38     -0.368794   9 H  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.721453D-01
+              MO Center=  1.8D-01,  5.0D-01, -2.6D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.785385  10 C  pz               44      0.746102  10 C  pz        
+    39     -0.728871   9 H  s                 9      0.720521   1 C  pz        
+    38      0.446650   9 H  s                18     -0.439602   2 C  pz        
+    36      0.325470   8 H  s                19      0.304152   3 H  s         
+    31     -0.284629   6 C  px                5     -0.280385   1 C  pz        
+
+ Vector   34  Occ=0.000000D+00  E= 7.933488D-01
+              MO Center=  5.9D-01, -1.2D-01,  2.8D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.723338   1 C  pz               28      0.545695   6 C  py        
+    29      0.529973   6 C  pz               16     -0.514576   2 C  px        
+    32     -0.516440   6 C  py               48      0.466206  10 C  pz        
+    18     -0.430400   2 C  pz               33     -0.429688   6 C  pz        
+    44     -0.419240  10 C  pz               30      0.316771   6 C  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.018148D-01
+              MO Center=  7.9D-01,  7.7D-02, -1.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.982105   2 C  pz               33     -0.958525   6 C  pz        
+    29      0.686820   6 C  pz               48     -0.647362  10 C  pz        
+    47     -0.601710  10 C  py               14     -0.445168   2 C  pz        
+    44      0.435958  10 C  pz               15     -0.429941   2 C  s         
+    16      0.381789   2 C  px               43      0.324856  10 C  py        
+
+ Vector   36  Occ=0.000000D+00  E= 8.434875D-01
+              MO Center=  4.4D-01,  1.1D-01,  2.3D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.055781   2 C  py               47      0.953514  10 C  py        
+    18     -0.629784   2 C  pz               13     -0.601292   2 C  py        
+    34      0.502710   7 H  s                31     -0.474696   6 C  px        
+     7      0.407695   1 C  px               49     -0.387205  11 H  s         
+    33     -0.376075   6 C  pz               43     -0.365696  10 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.581586D-01
+              MO Center=  1.9D-01, -3.5D-01,  1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.170807   2 C  px                7      0.787621   1 C  px        
+    12     -0.732684   2 C  px               31      0.675650   6 C  px        
+    18     -0.500248   2 C  pz                8      0.437624   1 C  py        
+    27     -0.436636   6 C  px               36     -0.438271   8 H  s         
+    33      0.322926   6 C  pz               17      0.315021   2 C  py        
+
+ Vector   38  Occ=0.000000D+00  E= 9.241817D-01
+              MO Center= -2.8D-01, -1.1D-01, -1.8D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.644991   2 C  py                8     -1.276808   1 C  py        
+    30      0.840099   6 C  s                45     -0.838127  10 C  s         
+    22      0.744318   4 H  s                 7      0.639068   1 C  px        
+    39     -0.620351   9 H  s                50      0.566000  11 H  s         
+     4      0.550932   1 C  py               38      0.515132   9 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.535949D-01
+              MO Center= -1.5D-01, -2.7D-01, -1.2D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.426753   2 C  px                8      1.185262   1 C  py        
+    30     -1.108566   6 C  s                17     -0.995279   2 C  py        
+    24      0.794014   5 H  s                46     -0.763308  10 C  px        
+    45      0.754810  10 C  s                 7     -0.684424   1 C  px        
+    22     -0.591328   4 H  s                39     -0.582352   9 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 1.002994D+00
+              MO Center=  1.7D-02,  1.6D-01, -1.2D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.316897  10 C  px                9     -1.030500   1 C  pz        
+    52     -0.953870  12 H  s                16     -0.883073   2 C  px        
+    20     -0.805573   3 H  s                50      0.769580  11 H  s         
+     6     -0.708047   1 C  s                37     -0.701659   8 H  s         
+    18      0.665926   2 C  pz               42     -0.653557  10 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.043304D+00
+              MO Center= -4.5D-01, -2.2D-02, -2.4D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.176893  10 C  px               20      1.012950   3 H  s         
+    50      0.970638  11 H  s                16     -0.804387   2 C  px        
+    32      0.735285   6 C  py                6     -0.698580   1 C  s         
+    19     -0.664456   3 H  s                17     -0.644443   2 C  py        
+    35      0.577104   7 H  s                 9      0.573612   1 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.067372D+00
+              MO Center= -1.2D-01, -3.3D-01,  3.0D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.252849   6 C  py               35      1.085710   7 H  s         
+    22      1.061094   4 H  s                37     -0.918493   8 H  s         
+    31      0.679205   6 C  px               46     -0.655183  10 C  px        
+    21     -0.636632   4 H  s                50     -0.638269  11 H  s         
+    17     -0.622835   2 C  py                8     -0.584410   1 C  py        
+
+ Vector   43  Occ=0.000000D+00  E= 1.083552D+00
+              MO Center= -1.5D-01, -4.0D-01,  1.0D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.863468   8 H  s                46      0.805350  10 C  px        
+    20     -0.686332   3 H  s                35     -0.683447   7 H  s         
+    21     -0.614236   4 H  s                18     -0.575609   2 C  pz        
+    24      0.566926   5 H  s                31     -0.556440   6 C  px        
+    33      0.548662   6 C  pz               52     -0.540411  12 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.091359D+00
+              MO Center= -8.1D-01, -9.0D-01,  3.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.970493   5 H  s                24     -0.856207   5 H  s         
+    32     -0.766840   6 C  py               46      0.587358  10 C  px        
+    31     -0.533696   6 C  px               21     -0.527424   4 H  s         
+    30     -0.422440   6 C  s                37      0.416124   8 H  s         
+    16      0.390289   2 C  px               18      0.367796   2 C  pz        
+
+ Vector   45  Occ=0.000000D+00  E= 1.133843D+00
+              MO Center=  1.0D+00,  7.6D-01, -1.1D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.421740   2 C  py               47      1.334657  10 C  py        
+    52     -1.030790  12 H  s                31     -0.915207   6 C  px        
+    51      0.817719  12 H  s                37      0.810830   8 H  s         
+    50     -0.709430  11 H  s                35      0.687555   7 H  s         
+    32      0.656604   6 C  py               36     -0.569385   8 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.144840D+00
+              MO Center= -4.5D-01, -2.7D-01,  1.7D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.870046   2 C  px               24      0.842196   5 H  s         
+     7      0.821617   1 C  px               17      0.763759   2 C  py        
+    22      0.700689   4 H  s                 9     -0.632136   1 C  pz        
+    35     -0.595344   7 H  s                47      0.551873  10 C  py        
+    32     -0.546928   6 C  py               31      0.526596   6 C  px        
+
+ Vector   47  Occ=0.000000D+00  E= 1.218077D+00
+              MO Center=  1.1D-01,  2.7D-01, -1.1D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.592326   2 C  px               17     -1.969737   2 C  py        
+    30     -1.847278   6 C  s                46     -1.470786  10 C  px        
+    31      1.350062   6 C  px               45      1.079015  10 C  s         
+    18      0.783714   2 C  pz               49     -0.653063  11 H  s         
+     6      0.618365   1 C  s                34      0.599005   7 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.472659D+00
+              MO Center=  3.0D-01, -3.8D-01, -1.6D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.745587   2 C  px               17      2.304205   2 C  py        
+    45     -1.779225  10 C  s                32     -1.584607   6 C  py        
+     6      1.392467   1 C  s                31     -0.920174   6 C  px        
+    46     -0.921382  10 C  px               30     -0.856517   6 C  s         
+    18     -0.843275   2 C  pz                7      0.834333   1 C  px        
+
+ Vector   49  Occ=0.000000D+00  E= 1.509835D+00
+              MO Center=  5.7D-01, -1.9D-01,  7.9D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.330285   6 C  s                 6      1.606351   1 C  s         
+    26     -1.273210   6 C  s                18     -1.010978   2 C  pz        
+    41     -0.895638  10 C  s                17      0.862250   2 C  py        
+    35     -0.748456   7 H  s                45      0.749118  10 C  s         
+     2     -0.646705   1 C  s                33      0.512910   6 C  pz        
+
+ Vector   50  Occ=0.000000D+00  E= 1.661697D+00
+              MO Center=  5.3D-01,  6.4D-01, -3.7D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      3.691944  10 C  s                30     -2.556749   6 C  s         
+    17     -1.671666   2 C  py               41     -1.586050  10 C  s         
+    26      1.109846   6 C  s                16      0.858644   2 C  px        
+    15     -0.737934   2 C  s                47     -0.680504  10 C  py        
+    31      0.592316   6 C  px               52     -0.567271  12 H  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.878011D+00
+              MO Center= -3.5D-01, -3.6D-01,  5.8D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.119904   1 C  s                30     -2.752607   6 C  s         
+    16      2.616607   2 C  px               45     -2.484617  10 C  s         
+    15      2.166502   2 C  s                 2     -1.582520   1 C  s         
+    17      1.412861   2 C  py               32     -1.098169   6 C  py        
+    26      0.805447   6 C  s                11     -0.746655   2 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.106593D+00
+              MO Center= -1.7D-01, -2.8D-01, -1.1D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.225685   2 C  s                 6     -3.112331   1 C  s         
+    30     -2.078844   6 C  s                11     -1.851680   2 C  s         
+    45     -1.182737  10 C  s                 2      1.138051   1 C  s         
+     7     -0.670252   1 C  px               32     -0.613474   6 C  py        
+    38     -0.536969   9 H  s                31      0.515868   6 C  px        
 
 
  center of mass
  --------------
- x =   0.10722029 y =  -0.12888692 z =   0.04500216
+ x =   0.10722425 y =  -0.12889472 z =   0.04498457
 
  moments of inertia (a.u.)
  ------------------
-         193.744353319522         -16.198191777456          -6.498466027115
-         -16.198191777456         224.253423780379          47.444269009539
-          -6.498466027115          47.444269009539         359.230435510806
+         193.743060455464         -16.198543650662          -6.499411615109
+         -16.198543650662         224.253227770992          47.444938990927
+          -6.499411615109          47.444938990927         359.227792940119
 
      Multipole analysis of the density
      ---------------------------------
@@ -33953,19 +54000,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.383532     -1.535924     -1.535924      2.688315
-     1   0 1 0     -0.056432      2.189228      2.189228     -4.434888
-     1   0 0 1     -0.086087     -0.608430     -0.608430      1.130774
+     1   1 0 0     -0.383108     -1.535762     -1.535762      2.688417
+     1   0 1 0     -0.057240      2.188924      2.188924     -4.435087
+     1   0 0 1     -0.085958     -0.608142     -0.608142      1.130325
 
-     2   2 0 0    -19.830557    -73.169933    -73.169933    126.509309
-     2   1 1 0      0.995341     -5.194967     -5.194967     11.385276
-     2   1 0 1     -0.523071     -1.957635     -1.957635      3.392199
-     2   0 2 0    -20.473428    -63.210912    -63.210912    105.948397
-     2   0 1 1      0.402599     14.677395     14.677395    -28.952191
-     2   0 0 2    -20.650640    -21.866734    -21.866734     23.082829
+     2   2 0 0    -19.829600    -73.169212    -73.169212    126.508824
+     2   1 1 0      0.994648     -5.195389     -5.195389     11.385426
+     2   1 0 1     -0.523101     -1.957854     -1.957854      3.392606
+     2   0 2 0    -20.474204    -63.210833    -63.210833    105.947462
+     2   0 1 1      0.403299     14.677795     14.677795    -28.952291
+     2   0 0 2    -20.650471    -21.866689    -21.866689     23.082908
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -33986,28 +54094,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.338370  -1.423378   0.300121    0.000143   0.000644  -0.004821
-   2 C       0.207716  -0.112010   0.099060   -0.010837   0.032230  -0.006167
-   3 H      -2.861497  -2.213411  -1.519871    0.002986   0.002127   0.005203
-   4 H      -3.828956  -0.129572   0.864258    0.002494  -0.005359  -0.002271
-   5 H      -2.259800  -2.957800   1.653400   -0.001359   0.005058  -0.004678
-   6 C       2.417060  -1.363237   0.599733   -0.012562   0.006928  -0.022628
-   7 H       2.434674  -2.923222   1.876437   -0.000301   0.019386   0.005175
-   8 H       4.159293  -0.304489   0.422212   -0.003536   0.000920  -0.001430
-   9 H       0.861360  -0.140759  -2.581742    0.021965  -0.048294  -0.021824
-  10 C       0.268216   2.435646  -0.766543   -0.006434  -0.015205   0.036523
-  11 H      -1.255529   3.685384  -0.200827    0.008831   0.002106   0.018041
-  12 H       2.111035   3.326861  -0.777320   -0.001390  -0.000539  -0.001124
+   1 C      -2.338361  -1.423383   0.300105    0.000143   0.000643  -0.004820
+   2 C       0.207735  -0.112051   0.099008   -0.010836   0.032228  -0.006168
+   3 H      -2.861502  -2.213408  -1.519876    0.002989   0.002127   0.005203
+   4 H      -3.828948  -0.129561   0.864264    0.002492  -0.005359  -0.002269
+   5 H      -2.259791  -2.957793   1.653395   -0.001357   0.005056  -0.004677
+   6 C       2.417060  -1.363213   0.599753   -0.012559   0.006923  -0.022634
+   7 H       2.434660  -2.923202   1.876422   -0.000302   0.019388   0.005182
+   8 H       4.159274  -0.304485   0.422213   -0.003539   0.000918  -0.001429
+   9 H       0.861352  -0.140771  -2.581692    0.021959  -0.048284  -0.021826
+  10 C       0.268208   2.435627  -0.766585   -0.006428  -0.015201   0.036532
+  11 H      -1.255532   3.685396  -0.200772    0.008829   0.002103   0.018032
+  12 H       2.111046   3.326856  -0.777317   -0.001389  -0.000541  -0.001126
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.11   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     6
- neb: final energy  -156.19645517757206     
+ neb: final energy  -156.19645701183777     
  neb: running bead                     7
 
                                  NWChem DFT Module
@@ -34017,6 +54125,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -34033,9 +54151,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -34064,7 +54182,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -34076,315 +54194,573 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    224.3
-   Time prior to 1st pass:    224.3
+   Time after variat. SCF:     39.8
+   Time prior to 1st pass:     39.8
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215829
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.954D+05 #integrals = 8.915D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1151002
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2600684268 -2.77D+02  8.01D-04  9.27D-04   224.9
- d= 0,ls=0.0,diis     2   -156.2602773979 -2.09D-04  1.80D-04  2.49D-05   225.3
- d= 0,ls=0.0,diis     3   -156.2602771166  2.81D-07  1.03D-04  3.68D-05   225.6
- d= 0,ls=0.0,diis     4   -156.2602815566 -4.44D-06  3.42D-05  1.85D-06   225.9
- d= 0,ls=0.0,diis     5   -156.2602817987 -2.42D-07  9.67D-06  3.74D-07   226.3
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2602818466 -4.78D-08  2.46D-06  9.22D-09   226.6
- d= 0,ls=0.0,diis     7   -156.2602818480 -1.49D-09  1.70D-06  1.58D-09   226.9
+ d= 0,ls=0.0,diis     1   -156.2600671330 -2.77D+02  8.01D-04  9.27D-04    39.9
+ d= 0,ls=0.0,diis     2   -156.2602760156 -2.09D-04  1.83D-04  2.60D-05    39.9
+ d= 0,ls=0.0,diis     3   -156.2602754274  5.88D-07  1.07D-04  4.01D-05    40.0
+ d= 0,ls=0.0,diis     4   -156.2602803035 -4.88D-06  3.44D-05  1.88D-06    40.0
+ d= 0,ls=0.0,diis     5   -156.2602805494 -2.46D-07  9.74D-06  3.79D-07    40.0
 
 
-         Total DFT energy =     -156.260281848047
-      One electron energy =     -448.034252051582
-           Coulomb energy =      195.250006577944
-    Exchange-Corr. energy =      -24.563751415410
- Nuclear repulsion energy =      121.087715041000
+         Total DFT energy =     -156.260280549431
+      One electron energy =     -448.034185019309
+           Coulomb energy =      195.249868643185
+    Exchange-Corr. energy =      -24.563733982814
+ Nuclear repulsion energy =      121.087769809507
 
- Numeric. integr. density =       32.000030486926
+ Numeric. integr. density =       32.000030493921
 
-     Total iterative time =      2.6s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.008065D+01
+ Vector    1  Occ=2.000000D+00  E=-1.013671D+01
+              MO Center=  1.3D-01, -2.7D-02,  7.8D-02, r^2= 1.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.961091   2 C  s                40     -0.220599  10 C  s         
+    11      0.109918   2 C  s                15     -0.102409   2 C  s         
+    45      0.036110  10 C  s                30      0.030743   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.013562D+01
+              MO Center=  1.6D-01,  1.2D+00, -4.7D-01, r^2= 1.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.960978  10 C  s                10      0.220806   2 C  s         
+    41      0.107135  10 C  s                45     -0.077564  10 C  s         
+    11      0.025267   2 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011602D+01
+              MO Center= -1.2D+00, -7.7D-01,  1.7D-01, r^2= 3.0D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.986071   1 C  s                 2      0.112662   1 C  s         
+     6     -0.095462   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.008064D+01
               MO Center=  1.3D+00, -7.1D-01,  4.1D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985491   6 C  s         
+    25      0.985491   6 C  s                26      0.107210   6 C  s         
+    30     -0.082735   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.296436D-01
+ Vector    5  Occ=2.000000D+00  E=-8.296485D-01
               MO Center=  1.1D-01,  2.1D-02, -5.0D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.393367   2 C  s                45      0.231858  10 C  s         
-     6      0.189941   1 C  s                10     -0.169785   2 C  s         
-    11      0.167039   2 C  s         
+    15      0.393372   2 C  s                45      0.231857  10 C  s         
+     6      0.189943   1 C  s                10     -0.169785   2 C  s         
+    11      0.167039   2 C  s                30      0.147849   6 C  s         
+    40     -0.109490  10 C  s                41      0.109602  10 C  s         
+    26      0.098445   6 C  s                 2      0.089761   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.997373D-01
+ Vector    6  Occ=2.000000D+00  E=-6.997408D-01
               MO Center= -7.4D-01, -3.5D-01,  4.5D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.557323   1 C  s                45     -0.292672  10 C  s         
+     6      0.557324   1 C  s                45     -0.292673  10 C  s         
      1     -0.183091   1 C  s                 2      0.173397   1 C  s         
+    12     -0.127010   2 C  px               23      0.109883   5 H  s         
+    19      0.106132   3 H  s                21      0.105103   4 H  s         
+    40      0.100170  10 C  s                13     -0.098539   2 C  py        
 
- Vector    7  Occ=2.000000D+00  E=-6.695565D-01
+ Vector    7  Occ=2.000000D+00  E=-6.695562D-01
               MO Center=  6.2D-01, -1.1D-02,  1.3D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.415832   6 C  s                45     -0.379118  10 C  s         
-    26      0.172544   6 C  s                25     -0.166921   6 C  s         
+    30      0.415822   6 C  s                45     -0.379117  10 C  s         
+    26      0.172544   6 C  s                25     -0.166922   6 C  s         
+    13     -0.146707   2 C  py               12      0.140650   2 C  px        
+    40      0.126914  10 C  s                41     -0.125029  10 C  s         
+    34      0.106028   7 H  s                 6     -0.093794   1 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.261828D-01
+ Vector    8  Occ=2.000000D+00  E=-5.261832D-01
               MO Center=  2.9D-01,  2.5D-01,  1.1D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.463516   2 C  s                45     -0.287811  10 C  s         
-    30     -0.263540   6 C  s                43     -0.211037  10 C  py        
-     6     -0.176193   1 C  s         
+    15      0.463509   2 C  s                45     -0.287819  10 C  s         
+    30     -0.263533   6 C  s                43     -0.211040  10 C  py        
+     6     -0.176198   1 C  s                 3      0.131216   1 C  px        
+    27     -0.127945   6 C  px               51     -0.126405  12 H  s         
+    49     -0.115982  11 H  s                10     -0.113459   2 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.710229D-01
+ Vector    9  Occ=2.000000D+00  E=-4.710260D-01
               MO Center= -9.0D-02,  1.1D-01, -1.1D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.162968  10 C  px                3      0.159824   1 C  px        
-    49      0.150720  11 H  s         
+    42     -0.162956  10 C  px                3      0.159826   1 C  px        
+    49      0.150717  11 H  s                14      0.137776   2 C  pz        
+    43      0.138004  10 C  py               12     -0.130975   2 C  px        
+    16     -0.126487   2 C  px                6     -0.124819   1 C  s         
+    19     -0.123870   3 H  s                15      0.118261   2 C  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.492957D-01
+ Vector   10  Occ=2.000000D+00  E=-4.492952D-01
               MO Center=  2.7D-01, -1.5D-01,  1.6D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.216335   6 C  px               30      0.196532   6 C  s         
-     4      0.191532   1 C  py               42     -0.175945  10 C  px        
+    27      0.216330   6 C  px               30      0.196554   6 C  s         
+     4      0.191538   1 C  py               42     -0.175949  10 C  px        
+    12     -0.149980   2 C  px               13      0.144923   2 C  py        
+    51     -0.139920  12 H  s                 8      0.134152   1 C  py        
+    23     -0.133095   5 H  s                46     -0.123868  10 C  px        
 
- Vector   11  Occ=2.000000D+00  E=-4.287051D-01
+ Vector   11  Occ=2.000000D+00  E=-4.287085D-01
               MO Center= -4.0D-01, -4.3D-01,  9.1D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.216834   1 C  pz               28      0.190184   6 C  py        
-     9      0.167814   1 C  pz               21      0.162257   4 H  s         
+     5      0.216827   1 C  pz               28      0.190188   6 C  py        
+     9      0.167811   1 C  pz               21      0.162257   4 H  s         
+    22      0.137729   4 H  s                 3     -0.132315   1 C  px        
+    19     -0.130625   3 H  s                32      0.124698   6 C  py        
+    34     -0.122912   7 H  s                13      0.122190   2 C  py        
 
- Vector   12  Occ=2.000000D+00  E=-3.878141D-01
+ Vector   12  Occ=2.000000D+00  E=-3.878179D-01
               MO Center= -2.6D-01, -3.4D-01, -4.1D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.249671   1 C  pz                9      0.201970   1 C  pz        
-    28     -0.173928   6 C  py               19     -0.171264   3 H  s         
-    20     -0.159068   3 H  s         
+     5      0.249684   1 C  pz                9      0.201979   1 C  pz        
+    28     -0.173922   6 C  py               19     -0.171272   3 H  s         
+    20     -0.159076   3 H  s                43     -0.143537  10 C  py        
+    12     -0.135324   2 C  px               35      0.131652   7 H  s         
+    47     -0.129827  10 C  py               23      0.127982   5 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.726240D-01
+ Vector   13  Occ=2.000000D+00  E=-3.726242D-01
               MO Center= -3.0D-01, -2.4D-01,  2.1D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.256247   1 C  py                8      0.207225   1 C  py        
-    42      0.190255  10 C  px               23     -0.186753   5 H  s         
-    24     -0.173418   5 H  s                21      0.158517   4 H  s         
-    27     -0.154294   6 C  px               22      0.150411   4 H  s         
+     4      0.256250   1 C  py                8      0.207230   1 C  py        
+    42      0.190258  10 C  px               23     -0.186749   5 H  s         
+    24     -0.173410   5 H  s                21      0.158515   4 H  s         
+    27     -0.154291   6 C  px               22      0.150409   4 H  s         
+    46      0.139181  10 C  px               51      0.136521  12 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.511452D-01
-              MO Center=  2.3D-01, -3.1D-02,  6.7D-02, r^2= 3.3D+00
+ Vector   14  Occ=2.000000D+00  E=-3.511476D-01
+              MO Center=  2.3D-01, -3.1D-02,  6.6D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.253935   1 C  px               12     -0.249135   2 C  px        
-     7      0.198136   1 C  px               27      0.195935   6 C  px        
-    37      0.177882   8 H  s                52      0.171160  12 H  s         
-    42      0.167413  10 C  px               16     -0.165203   2 C  px        
-    36      0.155434   8 H  s         
+     3      0.253929   1 C  px               12     -0.249136   2 C  px        
+     7      0.198131   1 C  px               27      0.195944   6 C  px        
+    37      0.177879   8 H  s                52      0.171161  12 H  s         
+    42      0.167427  10 C  px               16     -0.165205   2 C  px        
+    36      0.155434   8 H  s                51      0.144416  12 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.306969D-01
+ Vector   15  Occ=2.000000D+00  E=-3.306979D-01
               MO Center=  1.4D-01,  1.8D-01, -1.8D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.257402   2 C  py               44      0.217936  10 C  pz        
-    39     -0.199761   9 H  s                17      0.190609   2 C  py        
-    48      0.188302  10 C  pz               29      0.175941   6 C  pz        
-    43     -0.153832  10 C  py        
+    13      0.257414   2 C  py               44      0.217920  10 C  pz        
+    39     -0.199760   9 H  s                17      0.190613   2 C  py        
+    48      0.188287  10 C  pz               29      0.175946   6 C  pz        
+    43     -0.153857  10 C  py               33      0.148809   6 C  pz        
+    50     -0.146802  11 H  s                35      0.124288   7 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-1.973875D-01
+ Vector   16  Occ=2.000000D+00  E=-1.973885D-01
               MO Center=  6.9D-01, -1.4D-01, -6.2D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.334879   6 C  pz               18      0.300088   2 C  pz        
-    29      0.283642   6 C  pz               48     -0.270341  10 C  pz        
-    14      0.247402   2 C  pz               39      0.235493   9 H  s         
-    44     -0.229082  10 C  pz               32      0.226459   6 C  py        
-    28      0.201927   6 C  py        
+    33      0.334870   6 C  pz               18      0.300102   2 C  pz        
+    29      0.283636   6 C  pz               48     -0.270335  10 C  pz        
+    14      0.247413   2 C  pz               39      0.235498   9 H  s         
+    44     -0.229075  10 C  pz               32      0.226459   6 C  py        
+    28      0.201932   6 C  py               15     -0.112267   2 C  s         
 
- Vector   17  Occ=0.000000D+00  E= 2.068903D-02
+ Vector   17  Occ=0.000000D+00  E= 2.067701D-02
               MO Center=  1.5D-01,  5.2D-01, -1.1D+00, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.077814   9 H  s                45     -0.704596  10 C  s         
-    48      0.529832  10 C  pz               50      0.304745  11 H  s         
-    44      0.264354  10 C  pz               20      0.262178   3 H  s         
-     6     -0.239616   1 C  s                38      0.223637   9 H  s         
-    18      0.190661   2 C  pz               15     -0.180908   2 C  s         
+    39      1.077780   9 H  s                45     -0.704674  10 C  s         
+    48      0.529876  10 C  pz               50      0.304773  11 H  s         
+    44      0.264384  10 C  pz               20      0.262083   3 H  s         
+     6     -0.239571   1 C  s                38      0.223641   9 H  s         
+    18      0.190511   2 C  pz               15     -0.180875   2 C  s         
 
- Vector   18  Occ=0.000000D+00  E= 3.798222D-02
+ Vector   18  Occ=0.000000D+00  E= 3.798231D-02
               MO Center=  4.5D-01, -3.1D-01,  8.8D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.652821   2 C  pz               33     -0.509823   6 C  pz        
-    20      0.380265   3 H  s                14      0.353440   2 C  pz        
-    45      0.342782  10 C  s                32     -0.303741   6 C  py        
-    30      0.263078   6 C  s                29     -0.256699   6 C  pz        
-    50     -0.253094  11 H  s                17      0.201254   2 C  py        
+    18      0.652868   2 C  pz               33     -0.509855   6 C  pz        
+    20      0.380335   3 H  s                14      0.353459   2 C  pz        
+    45      0.342634  10 C  s                32     -0.303732   6 C  py        
+    30      0.263023   6 C  s                29     -0.256701   6 C  pz        
+    50     -0.253023  11 H  s                17      0.201244   2 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.333147D-01
+ Vector   19  Occ=0.000000D+00  E= 1.333154D-01
               MO Center= -1.3D-02, -9.5D-02,  1.8D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.404800   1 C  s                52     -0.902767  12 H  s         
-    24     -0.893786   5 H  s                22     -0.674647   4 H  s         
-    37     -0.675982   8 H  s                45      0.665183  10 C  s         
-    30      0.585348   6 C  s                20     -0.490855   3 H  s         
-    47      0.489716  10 C  py               31      0.470098   6 C  px        
+     6      1.404867   1 C  s                52     -0.902805  12 H  s         
+    24     -0.893760   5 H  s                22     -0.674728   4 H  s         
+    37     -0.675931   8 H  s                45      0.665204  10 C  s         
+    30      0.585265   6 C  s                20     -0.490897   3 H  s         
+    47      0.489727  10 C  py               31      0.470065   6 C  px        
 
- Vector   20  Occ=0.000000D+00  E= 1.624757D-01
+ Vector   20  Occ=0.000000D+00  E= 1.624727D-01
               MO Center= -4.3D-01,  8.5D-01, -5.3D-02, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.196872  11 H  s                22      0.894032   4 H  s         
-    46      0.880608  10 C  px               52     -0.810465  12 H  s         
-     7      0.683493   1 C  px               39     -0.384777   9 H  s         
-    47     -0.383408  10 C  py               48     -0.382737  10 C  pz        
-    37     -0.342995   8 H  s                24     -0.340711   5 H  s         
+    50      1.196757  11 H  s                22      0.894310   4 H  s         
+    46      0.880573  10 C  px               52     -0.810470  12 H  s         
+     7      0.683504   1 C  px               39     -0.384766   9 H  s         
+    47     -0.383447  10 C  py               48     -0.382674  10 C  pz        
+    37     -0.342788   8 H  s                24     -0.340953   5 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.711764D-01
+ Vector   21  Occ=0.000000D+00  E= 1.711781D-01
               MO Center= -1.4D-01, -7.5D-01,  5.5D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.035680   5 H  s                 8      0.952772   1 C  py        
-    35      0.906576   7 H  s                22     -0.846422   4 H  s         
-    37     -0.767320   8 H  s                32      0.608072   6 C  py        
-    33     -0.389948   6 C  pz               52     -0.266928  12 H  s         
-     4      0.258657   1 C  py               47      0.259263  10 C  py        
+    24      1.035623   5 H  s                 8      0.952731   1 C  py        
+    35      0.906608   7 H  s                22     -0.846223   4 H  s         
+    37     -0.767323   8 H  s                32      0.608045   6 C  py        
+    33     -0.389973   6 C  pz               52     -0.267102  12 H  s         
+     4      0.258645   1 C  py               47      0.259073  10 C  py        
 
- Vector   22  Occ=0.000000D+00  E= 1.814488D-01
+ Vector   22  Occ=0.000000D+00  E= 1.814455D-01
               MO Center= -6.7D-01,  2.2D-01, -2.0D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.708836   1 C  s                45     -1.154579  10 C  s         
-    20     -1.058813   3 H  s                50      1.000398  11 H  s         
-    22     -0.712908   4 H  s                52      0.706103  12 H  s         
-    47     -0.539657  10 C  py               24     -0.527391   5 H  s         
-    37      0.357943   8 H  s                30     -0.347587   6 C  s         
+     6      1.708736   1 C  s                45     -1.154611  10 C  s         
+    20     -1.058831   3 H  s                50      1.000505  11 H  s         
+    22     -0.712715   4 H  s                52      0.706133  12 H  s         
+    47     -0.539748  10 C  py               24     -0.527408   5 H  s         
+    37      0.357941   8 H  s                30     -0.347451   6 C  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.034221D-01
-              MO Center=  7.6D-01,  2.3D-03,  1.1D-01, r^2= 5.9D+00
+ Vector   23  Occ=0.000000D+00  E= 2.034260D-01
+              MO Center=  7.6D-01,  2.2D-03,  1.1D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.472838   6 C  s                45     -1.406120  10 C  s         
-    37     -0.976713   8 H  s                35     -0.940364   7 H  s         
-    52      0.864219  12 H  s                20      0.731962   3 H  s         
-    15      0.632333   2 C  s                50      0.621223  11 H  s         
-     9      0.527346   1 C  pz                6     -0.510476   1 C  s         
+    30      1.471922   6 C  s                45     -1.406108  10 C  s         
+    37     -0.976263   8 H  s                35     -0.939872   7 H  s         
+    52      0.864074  12 H  s                20      0.733028   3 H  s         
+    15      0.632871   2 C  s                50      0.621262  11 H  s         
+     9      0.528332   1 C  pz                6     -0.510367   1 C  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.099080D-01
+ Vector   24  Occ=0.000000D+00  E= 2.099088D-01
               MO Center= -6.6D-01, -8.5D-01,  5.3D-02, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.284014   3 H  s                30     -1.186188   6 C  s         
-     9      1.170913   1 C  pz               22     -0.843560   4 H  s         
-    24     -0.808481   5 H  s                37      0.639083   8 H  s         
-    35      0.617537   7 H  s                15      0.453794   2 C  s         
-    18     -0.318140   2 C  pz                5      0.304044   1 C  pz        
+    20      1.283362   3 H  s                30     -1.187448   6 C  s         
+     9      1.170444   1 C  pz               22     -0.843452   4 H  s         
+    24     -0.808376   5 H  s                37      0.640007   8 H  s         
+    35      0.618247   7 H  s                15      0.453220   2 C  s         
+    18     -0.317814   2 C  pz                5      0.303920   1 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.439363D-01
+ Vector   25  Occ=0.000000D+00  E= 2.439388D-01
               MO Center=  2.4D-01, -2.2D-01,  3.7D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35     -1.020551   7 H  s                24      0.942780   5 H  s         
-    52     -0.882004  12 H  s                46      0.837960  10 C  px        
-    50      0.782679  11 H  s                37      0.777250   8 H  s         
-    22     -0.719854   4 H  s                 7     -0.675499   1 C  px        
-    32     -0.628291   6 C  py                8      0.564212   1 C  py        
+    35     -1.020601   7 H  s                24      0.942824   5 H  s         
+    52     -0.881971  12 H  s                46      0.837963  10 C  px        
+    50      0.782642  11 H  s                37      0.777219   8 H  s         
+    22     -0.719703   4 H  s                 7     -0.675650   1 C  px        
+    32     -0.628292   6 C  py                8      0.564048   1 C  py        
 
- Vector   26  Occ=0.000000D+00  E= 2.606214D-01
+ Vector   26  Occ=0.000000D+00  E= 2.606193D-01
               MO Center= -3.7D-01, -2.2D-01,  1.3D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.912375   2 C  s                 6     -1.196772   1 C  s         
-     7     -1.007625   1 C  px               45     -0.893830  10 C  s         
-    47      0.871765  10 C  py               30     -0.779734   6 C  s         
-    16     -0.745141   2 C  px                8     -0.737121   1 C  py        
-    35      0.617698   7 H  s                31      0.518387   6 C  px        
+    15      2.912286   2 C  s                 6     -1.196620   1 C  s         
+     7     -1.007508   1 C  px               45     -0.893899  10 C  s         
+    47      0.871833  10 C  py               30     -0.779852   6 C  s         
+    16     -0.745083   2 C  px                8     -0.737162   1 C  py        
+    35      0.617928   7 H  s                31      0.518351   6 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.555452D-01
+ Vector   27  Occ=0.000000D+00  E= 3.555448D-01
               MO Center=  3.5D-01,  1.7D-01, -3.0D-02, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.865049   2 C  py               45     -1.668503  10 C  s         
-    16      1.569255   2 C  px               47      1.564334  10 C  py        
-    32     -1.345219   6 C  py               15      1.188049   2 C  s         
-     7      1.173310   1 C  px               37      1.068187   8 H  s         
-     6      1.059399   1 C  s                35     -0.988389   7 H  s         
+    17      1.865055   2 C  py               45     -1.668422  10 C  s         
+    16      1.569187   2 C  px               47      1.564288  10 C  py        
+    32     -1.345253   6 C  py               15      1.187878   2 C  s         
+     7      1.173319   1 C  px               37      1.068283   8 H  s         
+     6      1.059396   1 C  s                35     -0.988494   7 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.262781D-01
+ Vector   28  Occ=0.000000D+00  E= 4.262832D-01
               MO Center=  1.0D+00, -5.0D-01,  2.9D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.794558   6 C  s                16     -2.469080   2 C  px        
-    31     -2.446326   6 C  px               15     -2.001220   2 C  s         
-    17      1.696390   2 C  py               32      1.071760   6 C  py        
-    46      0.854776  10 C  px                8     -0.849914   1 C  py        
-    18     -0.825513   2 C  pz               47      0.739147  10 C  py        
+    30      2.794587   6 C  s                16     -2.469119   2 C  px        
+    31     -2.446341   6 C  px               15     -2.001331   2 C  s         
+    17      1.696300   2 C  py               32      1.071771   6 C  py        
+    46      0.854761  10 C  px                8     -0.849913   1 C  py        
+    18     -0.825529   2 C  pz               52     -0.742815  12 H  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.463116D-01
+ Vector   29  Occ=0.000000D+00  E= 6.463106D-01
               MO Center= -5.0D-01,  5.8D-02, -9.7D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.578717   1 C  py               46     -0.494629  10 C  px        
-     4     -0.459966   1 C  py               42      0.415148  10 C  px        
-    47     -0.393976  10 C  py               23      0.380806   5 H  s         
-     9     -0.351519   1 C  pz               43      0.332571  10 C  py        
-    27     -0.319698   6 C  px               21     -0.299220   4 H  s         
+     8      0.578715   1 C  py               46     -0.494646  10 C  px        
+     4     -0.459976   1 C  py               42      0.415171  10 C  px        
+    47     -0.393962  10 C  py               23      0.380798   5 H  s         
+     9     -0.351558   1 C  pz               43      0.332562  10 C  py        
+    27     -0.319672   6 C  px               21     -0.299208   4 H  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.764616D-01
+              MO Center= -4.0D-01, -4.9D-01,  1.5D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.929591   1 C  px                3     -0.667301   1 C  px        
+    16      0.561255   2 C  px               46     -0.514070  10 C  px        
+    32     -0.474792   6 C  py                9     -0.390581   1 C  pz        
+     6      0.361525   1 C  s                15     -0.348094   2 C  s         
+    39      0.322746   9 H  s                47      0.320977  10 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.199412D-01
+              MO Center= -2.5D-01, -1.6D-01,  1.7D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.652052   1 C  py                7      0.617398   1 C  px        
+    16      0.538332   2 C  px               15     -0.515635   2 C  s         
+     9      0.476903   1 C  pz               48      0.457845  10 C  pz        
+    44     -0.437760  10 C  pz                3     -0.398092   1 C  px        
+    14     -0.397171   2 C  pz               47     -0.371338  10 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.386221D-01
+              MO Center= -1.4D-02,  2.9D-01, -1.4D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.758275  10 C  py                9      0.646348   1 C  pz        
+    44      0.513152  10 C  pz               16     -0.462752   2 C  px        
+    48     -0.458281  10 C  pz               43     -0.428897  10 C  py        
+    29     -0.366902   6 C  pz                5     -0.349605   1 C  pz        
+    33      0.333312   6 C  pz               15      0.329236   2 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.827122D-01
+              MO Center=  5.0D-01,  1.3D-01, -5.3D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.070946   2 C  pz               39      0.979879   9 H  s         
+    38     -0.671896   9 H  s                33     -0.617954   6 C  pz        
+     9     -0.608674   1 C  pz               14     -0.468985   2 C  pz        
+    31      0.423233   6 C  px               29      0.386630   6 C  pz        
+    45      0.340289  10 C  s                 7     -0.335307   1 C  px        
+
+ Vector   34  Occ=0.000000D+00  E= 7.949883D-01
+              MO Center=  5.7D-01, -3.1D-01,  3.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.776917   6 C  pz               29      0.728754   6 C  pz        
+     9      0.620193   1 C  pz               47     -0.554839  10 C  py        
+    48     -0.402052  10 C  pz               28      0.389171   6 C  py        
+    32     -0.350542   6 C  py               19      0.329232   3 H  s         
+     5     -0.303780   1 C  pz               39     -0.269622   9 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.000605D-01
+              MO Center=  3.0D-01,  6.2D-01, -1.9D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.940320   2 C  px               48     -0.889804  10 C  pz        
+    30     -0.863607   6 C  s                47     -0.819873  10 C  py        
+    44      0.712876  10 C  pz               18      0.672579   2 C  pz        
+    17     -0.561356   2 C  py                9     -0.484974   1 C  pz        
+     8      0.468346   1 C  py               32      0.412622   6 C  py        
+
+ Vector   36  Occ=0.000000D+00  E= 8.561680D-01
+              MO Center=  1.6D-01, -2.3D-01,  2.5D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.106920   2 C  py               47      0.890693  10 C  py        
+    18     -0.827756   2 C  pz                7      0.645771   1 C  px        
+    13     -0.591102   2 C  py               34      0.495854   7 H  s         
+    45     -0.456360  10 C  s                14      0.451861   2 C  pz        
+     8      0.387212   1 C  py               16      0.373538   2 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.684735D-01
+              MO Center=  7.0D-01, -4.0D-01,  3.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.829227   2 C  px                7      0.697007   1 C  px        
+    12     -0.683691   2 C  px               36     -0.594572   8 H  s         
+    31      0.574517   6 C  px               27     -0.432031   6 C  px        
+    34     -0.394208   7 H  s                17      0.365211   2 C  py        
+    33      0.341643   6 C  pz               48     -0.328513  10 C  pz        
+
+ Vector   38  Occ=0.000000D+00  E= 9.084470D-01
+              MO Center= -3.8D-01, -8.9D-02, -1.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.606340   2 C  py                8     -1.305741   1 C  py        
+    30      0.867668   6 C  s                16     -0.741853   2 C  px        
+    22      0.703653   4 H  s                45     -0.699014  10 C  s         
+    50      0.663817  11 H  s                 7      0.623308   1 C  px        
+    48     -0.618792  10 C  pz               39     -0.566230   9 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.729255D-01
+              MO Center=  3.7D-01,  3.6D-01, -3.1D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.431051   2 C  px               46     -1.211721  10 C  px        
+    52      0.913766  12 H  s                30     -0.848822   6 C  s         
+     6      0.786656   1 C  s                32     -0.670133   6 C  py        
+    37      0.632263   8 H  s                39     -0.619081   9 H  s         
+     8      0.578889   1 C  py               38      0.516309   9 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.938275D-01
+              MO Center= -5.2D-01, -2.4D-01, -1.2D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.145250   1 C  pz               46     -0.960407  10 C  px        
+    17      0.948022   2 C  py               24     -0.907185   5 H  s         
+     8     -0.868970   1 C  py               45     -0.787797  10 C  s         
+    20      0.781190   3 H  s                 7      0.673156   1 C  px        
+     5     -0.603300   1 C  pz               18     -0.598251   2 C  pz        
+
+ Vector   41  Occ=0.000000D+00  E= 1.025964D+00
+              MO Center= -2.3D-01,  3.6D-01, -3.0D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.010260  11 H  s                46      0.895283  10 C  px        
+    32      0.773446   6 C  py               16     -0.670510   2 C  px        
+    49     -0.652397  11 H  s                18     -0.646535   2 C  pz        
+    20      0.618282   3 H  s                17     -0.595665   2 C  py        
+     6     -0.542826   1 C  s                35      0.512704   7 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.061989D+00
+              MO Center= -4.6D-01, -4.4D-01,  1.6D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.113403   4 H  s                32      1.079521   6 C  py        
+    35      0.917042   7 H  s                37     -0.852919   8 H  s         
+    20     -0.771972   3 H  s                 8     -0.710657   1 C  py        
+    46     -0.635321  10 C  px               21     -0.609138   4 H  s         
+    31      0.596322   6 C  px               50     -0.595427  11 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.079770D+00
+              MO Center=  3.6D-01, -5.0D-01,  3.1D-02, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      1.105502   8 H  s                35     -0.877305   7 H  s         
+    20     -0.839536   3 H  s                31     -0.703067   6 C  px        
+    32     -0.704059   6 C  py               33      0.610695   6 C  pz        
+    19      0.559199   3 H  s                52     -0.549737  12 H  s         
+    36     -0.511305   8 H  s                39      0.472717   9 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.092100D+00
+              MO Center= -8.3D-01, -7.2D-01,  3.0D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.922718   5 H  s                24     -0.772239   5 H  s         
+    46      0.712518  10 C  px               32     -0.648199   6 C  py        
+    21     -0.578343   4 H  s                31     -0.490244   6 C  px        
+    22      0.446805   4 H  s                17     -0.413234   2 C  py        
+    45      0.381165  10 C  s                37      0.332845   8 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.133163D+00
+              MO Center= -6.0D-01,  3.5D-01, -4.2D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.358851   2 C  py               47      1.129112  10 C  py        
+    52     -0.864971  12 H  s                24      0.798431   5 H  s         
+    50     -0.769143  11 H  s                49      0.663530  11 H  s         
+    46      0.642973  10 C  px               30      0.583430   6 C  s         
+     7      0.550405   1 C  px                9     -0.525364   1 C  pz        
+
+ Vector   46  Occ=0.000000D+00  E= 1.139958D+00
+              MO Center=  6.1D-01, -1.2D-01,  1.7D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.987342   6 C  px               35     -0.967037   7 H  s         
+    47     -0.765376  10 C  py               17     -0.742444   2 C  py        
+    24      0.734150   5 H  s                37     -0.736061   8 H  s         
+    51     -0.676927  12 H  s                52      0.663683  12 H  s         
+    32     -0.645731   6 C  py               33      0.538337   6 C  pz        
+
+ Vector   47  Occ=0.000000D+00  E= 1.194760D+00
+              MO Center=  2.5D-01,  3.3D-01, -1.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      3.126660   2 C  px               30     -1.900951   6 C  s         
+    31      1.183973   6 C  px               46     -1.098083  10 C  px        
+    17     -0.942555   2 C  py                6      0.935654   1 C  s         
+    15      0.905060   2 C  s                45      0.786713  10 C  s         
+    18      0.750676   2 C  pz               12     -0.688927   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.468041D+00
+              MO Center=  3.6D-01, -4.7D-01,  1.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.134035   2 C  px               17      1.822456   2 C  py        
+    45     -1.793260  10 C  s                30     -1.732984   6 C  s         
+    32     -1.383788   6 C  py               31     -0.850153   6 C  px        
+    26      0.826338   6 C  s                 7      0.808238   1 C  px        
+    37      0.805245   8 H  s                11      0.721839   2 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.506753D+00
+              MO Center=  8.0D-01, -5.5D-01,  2.8D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.606701   2 C  py               30      2.432725   6 C  s         
+     6      1.625820   1 C  s                45     -1.517946  10 C  s         
+    18     -1.457384   2 C  pz               32     -1.336626   6 C  py        
+    26     -1.167207   6 C  s                31     -1.155444   6 C  px        
+    35     -1.018969   7 H  s                33      0.924607   6 C  pz        
+
+ Vector   50  Occ=0.000000D+00  E= 1.719535D+00
+              MO Center=  2.3D-01,  7.3D-01, -1.6D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      3.687445  10 C  s                15     -2.024317   2 C  s         
+    41     -1.709630  10 C  s                 6      1.666351   1 C  s         
+    30     -0.975543   6 C  s                17     -0.920127   2 C  py        
+    52     -0.678216  12 H  s                47     -0.665661  10 C  py        
+     2     -0.644181   1 C  s                16      0.638764   2 C  px        
+
+ Vector   51  Occ=0.000000D+00  E= 1.845441D+00
+              MO Center=  1.3D-01, -2.9D-01,  1.2D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30     -3.445974   6 C  s                15      3.415541   2 C  s         
+     6      2.799492   1 C  s                16      2.275579   2 C  px        
+    45     -2.213210  10 C  s                11     -1.210379   2 C  s         
+     2     -1.167189   1 C  s                32     -1.136886   6 C  py        
+    26      1.030870   6 C  s                17      0.935663   2 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.065865D+00
+              MO Center= -4.5D-01, -3.2D-01, -7.3D-02, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.129272   1 C  s                15     -3.764633   2 C  s         
+    30      1.614957   6 C  s                 2     -1.478433   1 C  s         
+    11      1.373386   2 C  s                17      1.161150   2 C  py        
+    45     -0.935681  10 C  s                 7      0.851517   1 C  px        
+    41      0.722969  10 C  s                16      0.675019   2 C  px        
 
 
  center of mass
  --------------
- x =   0.12424817 y =  -0.17013465 z =   0.06733741
+ x =   0.12425367 y =  -0.17013900 z =   0.06733403
 
  moments of inertia (a.u.)
  ------------------
-         194.425931594009         -19.204043830081         -11.025857123402
-         -19.204043830081         230.217450216974          56.532723080165
-         -11.025857123402          56.532723080165         349.043311808997
+         194.426079916757         -19.203830880656         -11.026991884646
+         -19.203830880656         230.217649454406          56.532839774434
+         -11.026991884646          56.532839774434         349.042878098465
 
      Multipole analysis of the density
      ---------------------------------
@@ -34393,19 +54769,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.279439     -1.700993     -1.700993      3.122546
-     1   0 1 0      0.098702      2.792727      2.792727     -5.486752
-     1   0 0 1     -0.038040     -0.869194     -0.869194      1.700348
+     1   1 0 0     -0.279348     -1.701017     -1.701017      3.122686
+     1   0 1 0      0.098671      2.792767      2.792767     -5.486863
+     1   0 0 1     -0.037888     -0.869075     -0.869075      1.700262
 
-     2   2 0 0    -19.596774    -72.314868    -72.314868    125.032962
-     2   1 1 0      0.719369     -6.159442     -6.159442     13.038253
-     2   1 0 1     -0.349064     -3.313193     -3.313193      6.277323
-     2   0 2 0    -19.622054    -60.943858    -60.943858    102.265663
-     2   0 1 1      0.214282     17.539057     17.539057    -34.863833
-     2   0 0 2    -21.096932    -24.639791    -24.639791     28.182649
+     2   2 0 0    -19.596498    -72.314643    -72.314643    125.032787
+     2   1 1 0      0.719174     -6.159469     -6.159469     13.038113
+     2   1 0 1     -0.348964     -3.313422     -3.313422      6.277881
+     2   0 2 0    -19.621627    -60.943570    -60.943570    102.265514
+     2   0 1 1      0.214213     17.538983     17.538983    -34.863754
+     2   0 0 2    -21.097133    -24.639967    -24.639967     28.182802
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -34426,28 +54863,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.313214  -1.460553   0.317832   -0.001421   0.000011  -0.007049
-   2 C       0.238171  -0.175771   0.205402   -0.009826   0.027698  -0.046626
-   3 H      -2.873812  -2.177574  -1.530303    0.000144   0.000346   0.005462
-   4 H      -3.787290  -0.171110   0.942198    0.003261  -0.004338  -0.002498
-   5 H      -2.236976  -3.043433   1.611553    0.000590   0.006588  -0.004490
-   6 C       2.407767  -1.340862   0.766609   -0.003338  -0.001606  -0.025410
-   7 H       2.419443  -2.959390   1.966152   -0.002420   0.019713   0.003839
-   8 H       4.171601  -0.319132   0.562642   -0.002980   0.001260  -0.001104
-   9 H       0.615413   0.360971  -2.751799    0.026321  -0.086355  -0.001016
-  10 C       0.308745   2.303833  -0.943557   -0.014387   0.021930   0.052600
-  11 H      -1.179218   3.622978  -0.288515    0.004193   0.011078   0.027702
-  12 H       2.144574   3.240057  -0.889296   -0.000137   0.003675  -0.001408
+   1 C      -2.313204  -1.460558   0.317821   -0.001419   0.000009  -0.007051
+   2 C       0.238185  -0.175793   0.205380   -0.009823   0.027691  -0.046628
+   3 H      -2.873819  -2.177573  -1.530312    0.000145   0.000347   0.005463
+   4 H      -3.787283  -0.171102   0.942203    0.003258  -0.004337  -0.002496
+   5 H      -2.236970  -3.043429   1.611546    0.000590   0.006589  -0.004489
+   6 C       2.407778  -1.340855   0.766633   -0.003334  -0.001606  -0.025406
+   7 H       2.419432  -2.959376   1.966140   -0.002421   0.019718   0.003837
+   8 H       4.171584  -0.319128   0.562647   -0.002984   0.001257  -0.001104
+   9 H       0.615401   0.360963  -2.751795    0.026319  -0.086348  -0.001011
+  10 C       0.308738   2.303831  -0.943565   -0.014385   0.021921   0.052589
+  11 H      -1.179217   3.622984  -0.288476    0.004191   0.011082   0.027703
+  12 H       2.144577   3.240049  -0.889303   -0.000136   0.003677  -0.001406
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.11   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     7
- neb: final energy  -156.26028184804719     
+ neb: final energy  -156.26028054943083     
  neb: running bead                     8
 
                                  NWChem DFT Module
@@ -34457,6 +54894,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -34473,9 +54920,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -34504,7 +54951,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -34516,314 +54963,574 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    227.6
-   Time prior to 1st pass:    227.6
+   Time after variat. SCF:     40.3
+   Time prior to 1st pass:     40.3
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215829
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.941D+05 #integrals = 8.891D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1151002
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3263276735 -2.77D+02  7.29D-04  1.04D-03   228.4
- d= 0,ls=0.0,diis     2   -156.3265333214 -2.06D-04  1.88D-04  3.67D-05   228.8
- d= 0,ls=0.0,diis     3   -156.3265342613 -9.40D-07  8.66D-05  3.69D-05   229.1
- d= 0,ls=0.0,diis     4   -156.3265388113 -4.55D-06  2.00D-05  5.39D-07   229.4
- d= 0,ls=0.0,diis     5   -156.3265388615 -5.02D-08  7.95D-06  2.64D-07   229.7
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3265388960 -3.45D-08  1.67D-06  5.97D-09   230.0
- d= 0,ls=0.0,diis     7   -156.3265388970 -9.43D-10  5.94D-07  2.08D-10   230.3
+ d= 0,ls=0.0,diis     1   -156.3263258163 -2.77D+02  7.30D-04  1.04D-03    40.4
+ d= 0,ls=0.0,diis     2   -156.3265315050 -2.06D-04  1.88D-04  3.71D-05    40.4
+ d= 0,ls=0.0,diis     3   -156.3265324184 -9.13D-07  8.71D-05  3.74D-05    40.4
+ d= 0,ls=0.0,diis     4   -156.3265370343 -4.62D-06  2.00D-05  5.32D-07    40.5
+ d= 0,ls=0.0,diis     5   -156.3265370831 -4.88D-08  7.97D-06  2.67D-07    40.5
 
 
-         Total DFT energy =     -156.326538896963
-      One electron energy =     -447.779799556345
-           Coulomb energy =      195.155794640521
-    Exchange-Corr. energy =      -24.599554990237
- Nuclear repulsion energy =      120.897021009098
+         Total DFT energy =     -156.326537083098
+      One electron energy =     -447.780704185391
+           Coulomb energy =      195.156708614960
+    Exchange-Corr. energy =      -24.599590871056
+ Nuclear repulsion energy =      120.897049358389
 
- Numeric. integr. density =       31.999976605603
+ Numeric. integr. density =       31.999976611764
 
-     Total iterative time =      2.7s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.008944D+01
+ Vector    1  Occ=2.000000D+00  E=-1.012720D+01
+              MO Center=  1.4D-01, -1.2D-01,  1.2D-01, r^2= 3.6D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.984351   2 C  s                11      0.111020   2 C  s         
+    15     -0.098670   2 C  s                40     -0.051642  10 C  s         
+    30      0.033095   6 C  s                 1     -0.026969   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.012214D+01
+              MO Center=  1.8D-01,  1.2D+00, -5.7D-01, r^2= 4.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.984457  10 C  s                41      0.111770  10 C  s         
+    45     -0.090618  10 C  s                10      0.050933   2 C  s         
+     1     -0.032502   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011347D+01
+              MO Center= -1.2D+00, -7.9D-01,  1.7D-01, r^2= 3.7D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.985441   1 C  s                 2      0.112544   1 C  s         
+     6     -0.095236   1 C  s                40      0.030379  10 C  s         
+    10      0.028201   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.008945D+01
               MO Center=  1.3D+00, -7.0D-01,  4.9D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985391   6 C  s         
+    25      0.985391   6 C  s                26      0.106938   6 C  s         
+    30     -0.082510   6 C  s                15      0.025291   2 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.197570D-01
+ Vector    5  Occ=2.000000D+00  E=-8.197564D-01
               MO Center=  1.2D-01, -2.2D-02, -2.2D-02, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.352454   2 C  s                45      0.255603  10 C  s         
-     6      0.203150   1 C  s                30      0.171982   6 C  s         
+    15      0.352454   2 C  s                45      0.255596  10 C  s         
+     6      0.203152   1 C  s                30      0.171987   6 C  s         
     11      0.168901   2 C  s                10     -0.165458   2 C  s         
+    40     -0.109718  10 C  s                41      0.107924  10 C  s         
+    26      0.104568   6 C  s                25     -0.094333   6 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.961368D-01
+ Vector    6  Occ=2.000000D+00  E=-6.961361D-01
               MO Center= -6.8D-01, -2.7D-01, -6.5D-03, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.545870   1 C  s                45     -0.345477  10 C  s         
-     1     -0.178035   1 C  s                 2      0.168126   1 C  s         
+     6      0.545874   1 C  s                45     -0.345463  10 C  s         
+     1     -0.178037   1 C  s                 2      0.168127   1 C  s         
+    12     -0.115777   2 C  px               40      0.113288  10 C  s         
+    23      0.107524   5 H  s                41     -0.106521  10 C  s         
+    19      0.102091   3 H  s                21      0.101608   4 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.750366D-01
+ Vector    7  Occ=2.000000D+00  E=-6.750368D-01
               MO Center=  6.1D-01, -8.5D-02,  1.4D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.419177   6 C  s                45     -0.368629  10 C  s         
-    26      0.175499   6 C  s                25     -0.168270   6 C  s         
+    30      0.419173   6 C  s                45     -0.368642  10 C  s         
+    26      0.175498   6 C  s                25     -0.168268   6 C  s         
+    12      0.145737   2 C  px                6     -0.138208   1 C  s         
+    13     -0.125550   2 C  py               40      0.120999  10 C  s         
+    41     -0.116981  10 C  s                34      0.104539   7 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.191336D-01
+ Vector    8  Occ=2.000000D+00  E=-5.191324D-01
               MO Center=  3.5D-01,  6.0D-03,  1.0D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468347   2 C  s                30     -0.258727   6 C  s         
-    45     -0.250792  10 C  s                 6     -0.182711   1 C  s         
-    43     -0.182822  10 C  py               27     -0.162446   6 C  px        
+    15      0.468346   2 C  s                30     -0.258728   6 C  s         
+    45     -0.250793  10 C  s                 6     -0.182711   1 C  s         
+    43     -0.182816  10 C  py               27     -0.162449   6 C  px        
+     3      0.148645   1 C  px               10     -0.125319   2 C  s         
+    11      0.124092   2 C  s                36     -0.117638   8 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.635167D-01
+ Vector    9  Occ=2.000000D+00  E=-4.635155D-01
               MO Center= -1.5D-02,  2.5D-01, -1.6D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.195285  10 C  py               49      0.166047  11 H  s         
+    43      0.195282  10 C  py               49      0.166049  11 H  s         
+    14      0.146348   2 C  pz               47      0.133549  10 C  py        
+     3      0.128207   1 C  px                5      0.126371   1 C  pz        
+    50      0.124269  11 H  s                27     -0.123182   6 C  px        
+    19     -0.120182   3 H  s                42     -0.117735  10 C  px        
 
- Vector   10  Occ=2.000000D+00  E=-4.476675D-01
+ Vector   10  Occ=2.000000D+00  E=-4.476671D-01
               MO Center=  2.8D-01, -1.7D-01,  1.6D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.194173   1 C  py               27      0.194277   6 C  px        
-    42     -0.194656  10 C  px               12     -0.192968   2 C  px        
-    30      0.173405   6 C  s         
+     4      0.194175   1 C  py               27      0.194278   6 C  px        
+    42     -0.194653  10 C  px               12     -0.192967   2 C  px        
+    30      0.173404   6 C  s                16     -0.144269   2 C  px        
+    51     -0.143156  12 H  s                46     -0.140954  10 C  px        
+    23     -0.137298   5 H  s                 8      0.134886   1 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.343459D-01
-              MO Center=  2.5D-03, -3.0D-01,  9.3D-02, r^2= 3.2D+00
+ Vector   11  Occ=2.000000D+00  E=-4.343463D-01
+              MO Center=  2.4D-03, -3.0D-01,  9.3D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.218289   6 C  py               44      0.171397  10 C  pz        
-    21      0.153668   4 H  s         
+    28      0.218289   6 C  py               44      0.171394  10 C  pz        
+    21      0.153670   4 H  s                 3     -0.145129   1 C  px        
+    13      0.141982   2 C  py               32      0.142008   6 C  py        
+    34     -0.141460   7 H  s                22      0.131078   4 H  s         
+    39     -0.130831   9 H  s                 4      0.129829   1 C  py        
 
- Vector   12  Occ=2.000000D+00  E=-3.939571D-01
+ Vector   12  Occ=2.000000D+00  E=-3.939562D-01
               MO Center= -7.6D-01, -3.1D-01, -1.8D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.305151   1 C  pz                9      0.243249   1 C  pz        
-    19     -0.209726   3 H  s                20     -0.192668   3 H  s         
+     5      0.305148   1 C  pz                9      0.243248   1 C  pz        
+    19     -0.209725   3 H  s                20     -0.192671   3 H  s         
+    43     -0.140080  10 C  py               44     -0.128347  10 C  pz        
+    47     -0.126868  10 C  py               49     -0.126424  11 H  s         
+    38      0.117932   9 H  s                48     -0.108924  10 C  pz        
 
- Vector   13  Occ=2.000000D+00  E=-3.710928D-01
+ Vector   13  Occ=2.000000D+00  E=-3.710926D-01
               MO Center= -3.3D-01, -4.6D-01,  2.8D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.233733   1 C  py               23     -0.194494   5 H  s         
-     8      0.190905   1 C  py               27     -0.190518   6 C  px        
-    24     -0.180577   5 H  s                21      0.159151   4 H  s         
-     3     -0.156282   1 C  px               22      0.155168   4 H  s         
+     4      0.233731   1 C  py               23     -0.194495   5 H  s         
+     8      0.190904   1 C  py               27     -0.190520   6 C  px        
+    24     -0.180578   5 H  s                21      0.159148   4 H  s         
+     3     -0.156280   1 C  px               22      0.155165   4 H  s         
+    42      0.149564  10 C  px               36     -0.140484   8 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.499062D-01
+ Vector   14  Occ=2.000000D+00  E=-3.499059D-01
               MO Center=  9.3D-02,  2.6D-01, -8.9D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.255503   2 C  px                3      0.240291   1 C  px        
-    42      0.226546  10 C  px               52      0.203259  12 H  s         
-     7      0.186966   1 C  px               46      0.185799  10 C  px        
-    51      0.180927  12 H  s                27      0.175955   6 C  px        
-    16     -0.159882   2 C  px        
+    12     -0.255501   2 C  px                3      0.240287   1 C  px        
+    42      0.226553  10 C  px               52      0.203259  12 H  s         
+     7      0.186964   1 C  px               46      0.185804  10 C  px        
+    51      0.180929  12 H  s                27      0.175955   6 C  px        
+    16     -0.159881   2 C  px               37      0.136946   8 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.268350D-01
+ Vector   15  Occ=2.000000D+00  E=-3.268338D-01
               MO Center=  3.0D-01,  1.6D-01, -9.7D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.276387   2 C  py               44      0.237942  10 C  pz        
-    17      0.204624   2 C  py               48      0.196720  10 C  pz        
-    43     -0.172088  10 C  py               35      0.165114   7 H  s         
-    39     -0.165341   9 H  s                29      0.160440   6 C  pz        
+    13      0.276389   2 C  py               44      0.237934  10 C  pz        
+    17      0.204627   2 C  py               48      0.196713  10 C  pz        
+    43     -0.172097  10 C  py               35      0.165112   7 H  s         
+    39     -0.165350   9 H  s                29      0.160442   6 C  pz        
+    34      0.145744   7 H  s                28     -0.134531   6 C  py        
 
- Vector   16  Occ=2.000000D+00  E=-2.264455D-01
+ Vector   16  Occ=2.000000D+00  E=-2.264463D-01
               MO Center=  6.5D-01, -3.1D-01,  1.2D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.317913   6 C  pz               18      0.315054   2 C  pz        
-    14      0.287608   2 C  pz               29      0.285770   6 C  pz        
-    32      0.214254   6 C  py               28      0.201076   6 C  py        
-    39      0.180714   9 H  s                44     -0.157481  10 C  pz        
-    48     -0.152615  10 C  pz        
+    33      0.317912   6 C  pz               18      0.315051   2 C  pz        
+    14      0.287605   2 C  pz               29      0.285770   6 C  pz        
+    32      0.214258   6 C  py               28      0.201081   6 C  py        
+    39      0.180727   9 H  s                44     -0.157477  10 C  pz        
+    48     -0.152612  10 C  pz               20      0.119169   3 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 4.008837D-02
+ Vector   17  Occ=0.000000D+00  E= 4.008935D-02
               MO Center=  4.8D-01, -4.0D-01,  1.5D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.614388   2 C  pz               33     -0.531697   6 C  pz        
-    20      0.405836   3 H  s                14      0.349271   2 C  pz        
-    39      0.329967   9 H  s                32     -0.328017   6 C  py        
-    29     -0.266823   6 C  pz               17      0.236904   2 C  py        
-    50     -0.174289  11 H  s                28     -0.172083   6 C  py        
+    18      0.614395   2 C  pz               33     -0.531695   6 C  pz        
+    20      0.405859   3 H  s                14      0.349271   2 C  pz        
+    39      0.330022   9 H  s                32     -0.328011   6 C  py        
+    29     -0.266819   6 C  pz               17      0.236896   2 C  py        
+    50     -0.174274  11 H  s                28     -0.172081   6 C  py        
 
- Vector   18  Occ=0.000000D+00  E= 9.069144D-02
+ Vector   18  Occ=0.000000D+00  E= 9.068400D-02
               MO Center= -1.5D-01,  6.4D-01, -8.7D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -1.188509  10 C  s                39      1.101897   9 H  s         
-    50      0.658143  11 H  s                 6     -0.631919   1 C  s         
-    48      0.553499  10 C  pz               22      0.447980   4 H  s         
-    20      0.425654   3 H  s                30     -0.334543   6 C  s         
-     7      0.319201   1 C  px               15     -0.247232   2 C  s         
+    45     -1.188456  10 C  s                39      1.101969   9 H  s         
+    50      0.658013  11 H  s                 6     -0.631810   1 C  s         
+    48      0.553586  10 C  pz               22      0.447920   4 H  s         
+    20      0.425587   3 H  s                30     -0.334502   6 C  s         
+     7      0.319162   1 C  px               15     -0.247184   2 C  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.388876D-01
+ Vector   19  Occ=0.000000D+00  E= 1.388881D-01
               MO Center=  3.0D-01, -1.0D-01,  1.0D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.128426   1 C  s                24     -0.991314   5 H  s         
-    52     -0.984738  12 H  s                37     -0.682396   8 H  s         
-    46      0.592453  10 C  px               30      0.585528   6 C  s         
-    31      0.485756   6 C  px               35     -0.462297   7 H  s         
-    39      0.451134   9 H  s                47      0.356366  10 C  py        
+     6      1.128559   1 C  s                24     -0.991322   5 H  s         
+    52     -0.984670  12 H  s                37     -0.682413   8 H  s         
+    46      0.592358  10 C  px               30      0.585593   6 C  s         
+    31      0.485748   6 C  px               35     -0.462342   7 H  s         
+    39      0.451132   9 H  s                47      0.356422  10 C  py        
 
- Vector   20  Occ=0.000000D+00  E= 1.699053D-01
+ Vector   20  Occ=0.000000D+00  E= 1.699067D-01
               MO Center=  5.2D-01, -2.0D-01,  3.0D-01, r^2= 5.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.959906   7 H  s                37     -0.821710   8 H  s         
-    24      0.717866   5 H  s                52     -0.690902  12 H  s         
-    50      0.675116  11 H  s                32      0.594985   6 C  py        
-    46      0.581131  10 C  px                8      0.520314   1 C  py        
-    48     -0.444353  10 C  pz               33     -0.401692   6 C  pz        
+    35      0.959863   7 H  s                37     -0.821837   8 H  s         
+    24      0.717869   5 H  s                52     -0.690953  12 H  s         
+    50      0.675036  11 H  s                32      0.595011   6 C  py        
+    46      0.581131  10 C  px                8      0.520353   1 C  py        
+    48     -0.444257  10 C  pz               33     -0.401661   6 C  pz        
 
- Vector   21  Occ=0.000000D+00  E= 1.731212D-01
+ Vector   21  Occ=0.000000D+00  E= 1.731191D-01
               MO Center= -1.0D+00,  3.3D-02,  4.5D-02, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.421902   4 H  s                 6     -1.015899   1 C  s         
-     8     -0.734478   1 C  py               39     -0.718388   9 H  s         
-    45      0.557669  10 C  s                 7      0.529678   1 C  px        
-    50      0.528521  11 H  s                24     -0.482938   5 H  s         
-    52     -0.454268  12 H  s                47     -0.448692  10 C  py        
+    22      1.421901   4 H  s                 6     -1.016012   1 C  s         
+     8     -0.734430   1 C  py               39     -0.718246   9 H  s         
+    45      0.557661  10 C  s                 7      0.529732   1 C  px        
+    50      0.528521  11 H  s                24     -0.482952   5 H  s         
+    52     -0.454401  12 H  s                47     -0.448613  10 C  py        
 
- Vector   22  Occ=0.000000D+00  E= 1.833076D-01
+ Vector   22  Occ=0.000000D+00  E= 1.833095D-01
               MO Center= -5.7D-01,  2.2D-01, -2.6D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.495372   1 C  s                50      1.182372  11 H  s         
-    20     -1.069635   3 H  s                45     -0.932340  10 C  s         
-    47     -0.672660  10 C  py               24     -0.598845   5 H  s         
-    52      0.485370  12 H  s                30     -0.467819   6 C  s         
-    37      0.441885   8 H  s                48     -0.440052  10 C  pz        
+     6      1.495281   1 C  s                50      1.182439  11 H  s         
+    20     -1.069688   3 H  s                45     -0.932209  10 C  s         
+    47     -0.672686  10 C  py               24     -0.598811   5 H  s         
+    52      0.485173  12 H  s                30     -0.467939   6 C  s         
+    37      0.441892   8 H  s                48     -0.440034  10 C  pz        
 
- Vector   23  Occ=0.000000D+00  E= 2.019366D-01
+ Vector   23  Occ=0.000000D+00  E= 2.019389D-01
               MO Center=  1.2D+00, -4.3D-02,  3.7D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.778261   6 C  s                45     -1.273161  10 C  s         
-    37     -1.109763   8 H  s                35     -1.058031   7 H  s         
-    52      0.876659  12 H  s                50      0.581309  11 H  s         
-     6     -0.528673   1 C  s                17      0.372361   2 C  py        
-    48     -0.339458  10 C  pz               31      0.336074   6 C  px        
+    30      1.778253   6 C  s                45     -1.273250  10 C  s         
+    37     -1.109711   8 H  s                35     -1.058036   7 H  s         
+    52      0.876730  12 H  s                50      0.581356  11 H  s         
+     6     -0.528545   1 C  s                17      0.372375   2 C  py        
+    48     -0.339424  10 C  pz               31      0.336030   6 C  px        
 
- Vector   24  Occ=0.000000D+00  E= 2.098449D-01
+ Vector   24  Occ=0.000000D+00  E= 2.098423D-01
               MO Center= -1.2D+00, -5.7D-01, -2.4D-01, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.415867   3 H  s                 9      1.236281   1 C  pz        
-    22     -0.909035   4 H  s                24     -0.685887   5 H  s         
-    15      0.536450   2 C  s                50      0.520827  11 H  s         
-    45     -0.476872  10 C  s                39     -0.469912   9 H  s         
-    30     -0.435791   6 C  s                18     -0.360054   2 C  pz        
+    20      1.415715   3 H  s                 9      1.236240   1 C  pz        
+    22     -0.909124   4 H  s                24     -0.685941   5 H  s         
+    15      0.536437   2 C  s                50      0.520974  11 H  s         
+    45     -0.477143  10 C  s                39     -0.469841   9 H  s         
+    30     -0.435706   6 C  s                18     -0.360056   2 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.387317D-01
+ Vector   25  Occ=0.000000D+00  E= 2.387342D-01
               MO Center=  1.4D-01, -3.1D-01,  3.7D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.055448   5 H  s                35     -0.966019   7 H  s         
-    52     -0.867741  12 H  s                46      0.799179  10 C  px        
-    50      0.715579  11 H  s                22     -0.711212   4 H  s         
-    37      0.684671   8 H  s                 8      0.648418   1 C  py        
-     7     -0.619665   1 C  px               45      0.598409  10 C  s         
+    24      1.055427   5 H  s                35     -0.966000   7 H  s         
+    52     -0.867774  12 H  s                46      0.799222  10 C  px        
+    50      0.715657  11 H  s                22     -0.711223   4 H  s         
+    37      0.684665   8 H  s                 8      0.648430   1 C  py        
+     7     -0.619638   1 C  px               45      0.598377  10 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.624347D-01
+ Vector   26  Occ=0.000000D+00  E= 2.624360D-01
               MO Center= -3.5D-01, -1.4D-01,  1.2D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.935737   2 C  s                 6     -1.149288   1 C  s         
-     7     -1.025640   1 C  px               45     -1.015071  10 C  s         
-    47      0.979539  10 C  py               30     -0.745909   6 C  s         
-    16     -0.703323   2 C  px                8     -0.669141   1 C  py        
-    31      0.432695   6 C  px               35      0.421852   7 H  s         
+    15      2.935758   2 C  s                 6     -1.149300   1 C  s         
+     7     -1.025645   1 C  px               45     -1.015063  10 C  s         
+    47      0.979514  10 C  py               30     -0.745919   6 C  s         
+    16     -0.703335   2 C  px                8     -0.669146   1 C  py        
+    31      0.432687   6 C  px               35      0.421829   7 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.480985D-01
+ Vector   27  Occ=0.000000D+00  E= 3.481018D-01
               MO Center=  3.4D-01,  2.9D-02,  1.2D-03, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.836183   2 C  py               45     -1.552170  10 C  s         
-    16      1.473011   2 C  px               47      1.372594  10 C  py        
-    32     -1.295641   6 C  py                7      1.210930   1 C  px        
-     6      1.132395   1 C  s                37      1.134614   8 H  s         
-    35     -1.065128   7 H  s                18     -0.714450   2 C  pz        
+    17      1.836206   2 C  py               45     -1.552132  10 C  s         
+    16      1.473017   2 C  px               47      1.372607  10 C  py        
+    32     -1.295645   6 C  py                7      1.210959   1 C  px        
+     6      1.132413   1 C  s                37      1.134605   8 H  s         
+    35     -1.065139   7 H  s                18     -0.714436   2 C  pz        
 
- Vector   28  Occ=0.000000D+00  E= 4.323411D-01
+ Vector   28  Occ=0.000000D+00  E= 4.323469D-01
               MO Center=  1.1D+00, -5.6D-01,  3.9D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.927038   6 C  s                16     -2.576827   2 C  px        
-    31     -2.493962   6 C  px               15     -2.273003   2 C  s         
-    17      1.495540   2 C  py               32      1.151189   6 C  py        
-    18     -0.968889   2 C  pz                8     -0.855947   1 C  py        
-    46      0.837672  10 C  px               33     -0.792932   6 C  pz        
+    30      2.927096   6 C  s                16     -2.576850   2 C  px        
+    31     -2.493988   6 C  px               15     -2.273069   2 C  s         
+    17      1.495555   2 C  py               32      1.151213   6 C  py        
+    18     -0.968902   2 C  pz                8     -0.855956   1 C  py        
+    46      0.837682  10 C  px               33     -0.792970   6 C  pz        
 
- Vector   29  Occ=0.000000D+00  E= 6.474398D-01
+ Vector   29  Occ=0.000000D+00  E= 6.474393D-01
               MO Center= -5.1D-01,  1.2D-01, -1.7D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.591446   1 C  py               46     -0.536292  10 C  px        
-     4     -0.465009   1 C  py               42      0.453074  10 C  px        
-    47     -0.449146  10 C  py                9     -0.381189   1 C  pz        
-    23      0.370632   5 H  s                15     -0.367900   2 C  s         
-    51      0.326116  12 H  s                43      0.300700  10 C  py        
+     8      0.591439   1 C  py               46     -0.536301  10 C  px        
+     4     -0.465010   1 C  py               42      0.453079  10 C  px        
+    47     -0.449085  10 C  py                9     -0.381174   1 C  pz        
+    23      0.370631   5 H  s                15     -0.367901   2 C  s         
+    51      0.326121  12 H  s                43      0.300680  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.828869D-01
+              MO Center= -3.8D-01, -5.5D-01,  1.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.991250   1 C  px                3     -0.692049   1 C  px        
+    16      0.652224   2 C  px               32     -0.475056   6 C  py        
+    46     -0.466302  10 C  px                6      0.377387   1 C  s         
+    31     -0.371618   6 C  px               15     -0.367349   2 C  s         
+    27      0.330259   6 C  px               34     -0.272886   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.223325D-01
+              MO Center= -7.5D-02, -5.1D-01,  3.5D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.623542   1 C  py                9      0.613116   1 C  pz        
+    14     -0.447326   2 C  pz               33      0.440538   6 C  pz        
+    29     -0.415818   6 C  pz                7      0.400676   1 C  px        
+    16      0.384281   2 C  px               28     -0.367906   6 C  py        
+     5     -0.364294   1 C  pz               19      0.362148   3 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.259326D-01
+              MO Center=  3.1D-01,  5.0D-01, -2.7D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.002769  10 C  py               16     -0.708501   2 C  px        
+    43     -0.565326  10 C  py               17      0.512636   2 C  py        
+    30      0.504217   6 C  s                15      0.492502   2 C  s         
+    44      0.490970  10 C  pz               48     -0.449805  10 C  pz        
+     9      0.426306   1 C  pz               29     -0.413411   6 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.749168D-01
+              MO Center=  3.1D-01,  2.4D-01, -1.8D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.833601   2 C  pz               48     -0.823083  10 C  pz        
+    47     -0.813582  10 C  py               33     -0.696833   6 C  pz        
+    44      0.616901  10 C  pz               29      0.542084   6 C  pz        
+     8      0.497820   1 C  py               30     -0.456486   6 C  s         
+    17     -0.443464   2 C  py               45      0.411831  10 C  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.050818D-01
+              MO Center=  1.6D-01, -1.3D-01,  9.1D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.015381   2 C  px               30     -0.932626   6 C  s         
+     9     -0.885528   1 C  pz               18      0.632159   2 C  pz        
+    17     -0.613512   2 C  py               32      0.583417   6 C  py        
+    28     -0.547437   6 C  py               45      0.503333  10 C  s         
+    46     -0.458264  10 C  px                6      0.429953   1 C  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.315670D-01
+              MO Center=  4.0D-01,  5.3D-01,  6.2D-03, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.703413   2 C  py               47      0.701693  10 C  py        
+    13     -0.582594   2 C  py               39      0.543105   9 H  s         
+     9     -0.497957   1 C  pz               33     -0.496383   6 C  pz        
+    18      0.469961   2 C  pz               49     -0.433270  11 H  s         
+    51     -0.396930  12 H  s                48      0.365832  10 C  pz        
+
+ Vector   36  Occ=0.000000D+00  E= 8.612195D-01
+              MO Center=  9.0D-01, -6.7D-01,  5.6D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.790087   2 C  pz               34     -0.684992   7 H  s         
+    47     -0.656128  10 C  py               17     -0.639081   2 C  py        
+    36     -0.537218   8 H  s                31      0.501992   6 C  px        
+    14     -0.459931   2 C  pz               13      0.376460   2 C  py        
+    45      0.364067  10 C  s                 9     -0.332630   1 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.689468D-01
+              MO Center= -4.0D-02, -3.0D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.793559   1 C  px               18     -0.793254   2 C  pz        
+    16      0.724051   2 C  px               12     -0.617312   2 C  px        
+    17      0.538455   2 C  py               48     -0.484343  10 C  pz        
+     8      0.478787   1 C  py               39     -0.437111   9 H  s         
+    33      0.400324   6 C  pz               14      0.394585   2 C  pz        
+
+ Vector   38  Occ=0.000000D+00  E= 9.211587D-01
+              MO Center= -2.8D-01, -8.0D-02, -2.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.432219   2 C  py                8     -1.212386   1 C  py        
+    48     -0.990317  10 C  pz               16     -0.826031   2 C  px        
+    30      0.813841   6 C  s                 7      0.724775   1 C  px        
+    39     -0.714169   9 H  s                22      0.709227   4 H  s         
+    47     -0.661246  10 C  py               50      0.648049  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.821813D-01
+              MO Center=  5.3D-01,  5.3D-01, -3.4D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.538509  10 C  px               16     -1.225647   2 C  px        
+    52     -1.113715  12 H  s                 6     -0.890597   1 C  s         
+    37     -0.812964   8 H  s                17     -0.804973   2 C  py        
+    32      0.803158   6 C  py               42     -0.730487  10 C  px        
+    50      0.724961  11 H  s                 9     -0.605510   1 C  pz        
+
+ Vector   40  Occ=0.000000D+00  E= 9.934372D-01
+              MO Center= -6.7D-01, -3.7D-01, -2.5D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.012616   1 C  pz               20      0.820939   3 H  s         
+     8     -0.789214   1 C  py               30      0.780849   6 C  s         
+    18     -0.774201   2 C  pz               24     -0.728413   5 H  s         
+    16     -0.690593   2 C  px               19     -0.545589   3 H  s         
+    32      0.515589   6 C  py               38     -0.512672   9 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.022706D+00
+              MO Center= -3.6D-01,  5.0D-01, -1.5D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      0.852462  11 H  s                49     -0.740166  11 H  s         
+    39     -0.649652   9 H  s                46      0.652561  10 C  px        
+    18     -0.591731   2 C  pz               24      0.541483   5 H  s         
+     8      0.513120   1 C  py               17     -0.422602   2 C  py        
+    21     -0.397436   4 H  s                38      0.363159   9 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.061754D+00
+              MO Center=  1.8D-01, -3.5D-01,  3.0D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.177333   6 C  py               37     -1.113776   8 H  s         
+    35      1.072368   7 H  s                22      0.953164   4 H  s         
+    31      0.783237   6 C  px               46     -0.746614  10 C  px        
+     8     -0.687892   1 C  py               50     -0.678866  11 H  s         
+    28     -0.580860   6 C  py               52      0.562678  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077608D+00
+              MO Center= -2.4D-01, -4.1D-01, -3.4D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.058477   3 H  s                39     -0.780296   9 H  s         
+    19     -0.713754   3 H  s                37     -0.709663   8 H  s         
+    35      0.686075   7 H  s                22     -0.595821   4 H  s         
+    16     -0.557757   2 C  px               32      0.507367   6 C  py        
+    38      0.487081   9 H  s                 6     -0.464310   1 C  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.088236D+00
+              MO Center= -7.8D-01, -5.2D-01,  2.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.864733   5 H  s                46      0.746982  10 C  px        
+    24     -0.672264   5 H  s                21     -0.609521   4 H  s         
+    31     -0.600516   6 C  px               32     -0.596829   6 C  py        
+    22      0.553085   4 H  s                37      0.436057   8 H  s         
+    49      0.376814  11 H  s                51     -0.349312  12 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.128231D+00
+              MO Center= -9.2D-01, -2.5D-01,  1.7D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.120759   5 H  s                17      0.892272   2 C  py        
+    46      0.750886  10 C  px               30      0.721396   6 C  s         
+     6     -0.707158   1 C  s                16     -0.689478   2 C  px        
+    47      0.684362  10 C  py               23     -0.664845   5 H  s         
+    49      0.656495  11 H  s                 9     -0.596478   1 C  pz        
+
+ Vector   46  Occ=0.000000D+00  E= 1.141527D+00
+              MO Center=  1.0D+00,  2.1D-01,  5.4D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31     -1.108225   6 C  px               47      1.063429  10 C  py        
+    17      1.018014   2 C  py               35      0.976199   7 H  s         
+    52     -0.967456  12 H  s                16     -0.811438   2 C  px        
+    37      0.801915   8 H  s                32      0.715188   6 C  py        
+    51      0.687013  12 H  s                33     -0.628828   6 C  pz        
+
+ Vector   47  Occ=0.000000D+00  E= 1.188431D+00
+              MO Center=  8.6D-02,  2.6D-01, -2.2D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.809640   2 C  px               30     -1.762444   6 C  s         
+    31      1.105916   6 C  px               45      0.959853  10 C  s         
+    17     -0.905892   2 C  py               15      0.782963   2 C  s         
+    18      0.778568   2 C  pz                8      0.690018   1 C  py        
+     6      0.652351   1 C  s                12     -0.637600   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.450601D+00
+              MO Center=  4.7D-01, -4.4D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.514544   6 C  s                16     -1.312054   2 C  px        
+    26     -1.274049   6 C  s                11     -0.893012   2 C  s         
+    15      0.766602   2 C  s                37     -0.728237   8 H  s         
+    45      0.641923  10 C  s                 2     -0.631524   1 C  s         
+     7     -0.574763   1 C  px               35     -0.546493   7 H  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.491377D+00
+              MO Center=  7.5D-01, -4.9D-01,  2.8D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.232809   2 C  py               32     -2.119817   6 C  py        
+    45     -2.079187  10 C  s                16      1.932675   2 C  px        
+     6      1.535413   1 C  s                18     -1.451064   2 C  pz        
+    31     -1.441425   6 C  px               33      1.072133   6 C  pz        
+    35     -0.880228   7 H  s                30      0.714797   6 C  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.771774D+00
+              MO Center=  1.9D-01, -7.6D-02,  1.3D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.759606   1 C  s                30     -2.617956   6 C  s         
+    45      2.239857  10 C  s                16      1.533374   2 C  px        
+    41     -1.200519  10 C  s                 2     -1.180022   1 C  s         
+    26      1.050583   6 C  s                32     -0.771265   6 C  py        
+    31      0.524555   6 C  px               24     -0.502893   5 H  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.842359D+00
+              MO Center=  4.2D-01,  1.9D-01,  7.4D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.050594   2 C  s                30     -3.186498   6 C  s         
+    45     -3.163848  10 C  s                11     -1.647045   2 C  s         
+    16      1.375297   2 C  px               41      1.091784  10 C  s         
+    26      0.774182   6 C  s                31      0.751101   6 C  px        
+    48     -0.678144  10 C  pz               47      0.660688  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.052086D+00
+              MO Center= -6.3D-01, -1.6D-01, -9.8D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.548649   1 C  s                45     -2.706527  10 C  s         
+    15     -1.981998   2 C  s                17      1.864991   2 C  py        
+     2     -1.623476   1 C  s                16      1.366144   2 C  px        
+    41      1.177403  10 C  s                 7      0.889909   1 C  px        
+    30      0.816124   6 C  s                11      0.766339   2 C  s         
 
 
  center of mass
  --------------
- x =   0.14098904 y =  -0.20422471 z =   0.08086306
+ x =   0.14099194 y =  -0.20422090 z =   0.08086681
 
  moments of inertia (a.u.)
  ------------------
-         199.433983815299         -21.511895132339         -16.007479738635
-         -21.511895132339         237.234280997511          64.980509883683
-         -16.007479738635          64.980509883683         342.740029168665
+         199.434660869503         -21.511696471236         -16.007713686169
+         -21.511696471236         237.232851571394          64.980224281017
+         -16.007713686169          64.980224281017         342.740000969793
 
      Multipole analysis of the density
      ---------------------------------
@@ -34832,19 +55539,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.199230     -1.874343     -1.874343      3.549457
-     1   0 1 0      0.066459      3.211274      3.211274     -6.356088
-     1   0 0 1     -0.051281     -1.048274     -1.048274      2.045267
+     1   1 0 0     -0.199269     -1.874400     -1.874400      3.549531
+     1   0 1 0      0.066546      3.211268      3.211268     -6.355991
+     1   0 0 1     -0.051196     -1.048280     -1.048280      2.045363
 
-     2   2 0 0    -19.341801    -71.543225    -71.543225    123.744650
-     2   1 1 0      0.558420     -6.833793     -6.833793     14.226006
-     2   1 0 1     -0.174483     -4.838234     -4.838234      9.501984
-     2   0 2 0    -19.521028    -60.095495    -60.095495    100.669963
-     2   0 1 1     -0.051030     20.266479     20.266479    -40.583989
-     2   0 0 2    -20.803987    -27.307174    -27.307174     33.810361
+     2   2 0 0    -19.341897    -71.542993    -71.542993    123.744088
+     2   1 1 0      0.558439     -6.833743     -6.833743     14.225926
+     2   1 0 1     -0.174488     -4.838339     -4.838339      9.502190
+     2   0 2 0    -19.520839    -60.095626    -60.095626    100.670412
+     2   0 1 1     -0.051069     20.266394     20.266394    -40.583857
+     2   0 0 2    -20.804195    -27.307250    -27.307250     33.810304
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -34865,28 +55633,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.284648  -1.505607   0.331904   -0.001235  -0.000368  -0.006114
-   2 C       0.266425  -0.225802   0.237507   -0.005415   0.014240  -0.036744
-   3 H      -2.893052  -2.135379  -1.539970   -0.001001  -0.000468   0.004177
-   4 H      -3.733154  -0.223924   1.038958    0.003159  -0.003247  -0.002228
-   5 H      -2.204768  -3.146234   1.557681    0.000904   0.005819  -0.003474
-   6 C       2.407249  -1.326115   0.934925   -0.003462  -0.001530  -0.018570
-   7 H       2.396784  -2.994758   2.077847   -0.002983   0.015556   0.002536
-   8 H       4.188290  -0.334845   0.739985   -0.002470   0.000724  -0.000946
-   9 H       0.342662   0.856539  -2.916250    0.019219  -0.068041  -0.000581
-  10 C       0.337825   2.210303  -1.089066   -0.010076   0.022633   0.037927
-  11 H      -1.094399   3.566885  -0.373104    0.003185   0.011030   0.025545
-  12 H       2.185988   3.138949  -1.031496    0.000174   0.003651  -0.001529
+   1 C      -2.284636  -1.505604   0.331907   -0.001232  -0.000365  -0.006110
+   2 C       0.266434  -0.225806   0.237498   -0.005407   0.014234  -0.036741
+   3 H      -2.893062  -2.135380  -1.539979   -0.001002  -0.000469   0.004174
+   4 H      -3.733145  -0.223928   1.038961    0.003159  -0.003248  -0.002228
+   5 H      -2.204763  -3.146238   1.557672    0.000904   0.005819  -0.003474
+   6 C       2.407244  -1.326115   0.934928   -0.003470  -0.001526  -0.018571
+   7 H       2.396778  -2.994757   2.077854   -0.002983   0.015556   0.002537
+   8 H       4.188289  -0.334841   0.740001   -0.002470   0.000725  -0.000947
+   9 H       0.342644   0.856536  -2.916273    0.019219  -0.068041  -0.000584
+  10 C       0.337823   2.210324  -1.089044   -0.010076   0.022639   0.037929
+  11 H      -1.094394   3.566884  -0.373095    0.003187   0.011028   0.025545
+  12 H       2.185988   3.138939  -1.031511    0.000172   0.003649  -0.001529
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     8
- neb: final energy  -156.32653889696303     
+ neb: final energy  -156.32653708309778     
  neb: running bead                     9
 
                                  NWChem DFT Module
@@ -34896,6 +55664,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -34912,9 +55690,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -34943,7 +55721,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -34955,314 +55733,575 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    230.9
-   Time prior to 1st pass:    230.9
+   Time after variat. SCF:     40.8
+   Time prior to 1st pass:     40.8
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215829
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.929D+05 #integrals = 8.864D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1151002
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3622721477 -2.77D+02  3.21D-04  2.12D-04   231.5
- d= 0,ls=0.0,diis     2   -156.3623093212 -3.72D-05  7.22D-05  5.72D-06   231.8
- d= 0,ls=0.0,diis     3   -156.3623093262 -4.99D-09  3.78D-05  6.94D-06   232.1
- d= 0,ls=0.0,diis     4   -156.3623101584 -8.32D-07  1.16D-05  2.95D-07   232.4
- d= 0,ls=0.0,diis     5   -156.3623101916 -3.32D-08  3.55D-06  7.02D-08   232.7
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3623102007 -9.11D-09  5.16D-07  2.95D-10   233.0
- d= 0,ls=0.0,diis     7   -156.3623102007 -5.45D-11  1.67D-07  2.24D-11   233.3
+ d= 0,ls=0.0,diis     1   -156.3622714157 -2.77D+02  3.21D-04  2.12D-04    40.8
+ d= 0,ls=0.0,diis     2   -156.3623086025 -3.72D-05  7.24D-05  5.75D-06    40.9
+ d= 0,ls=0.0,diis     3   -156.3623086039 -1.30D-09  3.79D-05  7.01D-06    40.9
+ d= 0,ls=0.0,diis     4   -156.3623094446 -8.41D-07  1.16D-05  2.95D-07    40.9
+ d= 0,ls=0.0,diis     5   -156.3623094778 -3.33D-08  3.54D-06  7.01D-08    41.0
 
 
-         Total DFT energy =     -156.362310200716
-      One electron energy =     -446.506689808843
-           Coulomb energy =      194.533002988810
-    Exchange-Corr. energy =      -24.610460880402
- Nuclear repulsion energy =      120.221837499720
+         Total DFT energy =     -156.362309477849
+      One electron energy =     -446.507127047815
+           Coulomb energy =      194.533461571511
+    Exchange-Corr. energy =      -24.610482829120
+ Nuclear repulsion energy =      120.221838827575
 
- Numeric. integr. density =       32.000006551533
+ Numeric. integr. density =       32.000006549617
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
+ Vector    1  Occ=2.000000D+00  E=-1.012579D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.1D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985274   2 C  s                11      0.110328   2 C  s         
+    15     -0.096687   2 C  s                30      0.033781   6 C  s         
+     1     -0.027033   1 C  s                40     -0.025453  10 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011312D+01
+              MO Center= -4.8D-02,  8.0D-01, -4.9D-01, r^2= 9.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.896749  10 C  s                 1     -0.411177   1 C  s         
+    41      0.103525  10 C  s                45     -0.090253  10 C  s         
+     2     -0.049275   1 C  s                 6      0.049047   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011241D+01
+              MO Center= -9.5D-01, -4.8D-01,  3.9D-02, r^2= 9.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.896119   1 C  s                40      0.409897  10 C  s         
+     2      0.101305   1 C  s                 6     -0.082349   1 C  s         
+    41      0.044626  10 C  s                10      0.034655   2 C  s         
+    45     -0.031358  10 C  s         
+
  Vector    4  Occ=2.000000D+00  E=-1.009602D+01
               MO Center=  1.3D+00, -6.9D-01,  5.9D-01, r^2= 3.0D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985248   6 C  s         
+    25      0.985248   6 C  s                26      0.106666   6 C  s         
+    30     -0.081930   6 C  s                15      0.025432   2 C  s         
 
  Vector    5  Occ=2.000000D+00  E=-8.099355D-01
               MO Center=  1.2D-01, -8.3D-02,  2.0D-02, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.333538   2 C  s                45      0.254366  10 C  s         
-     6      0.222278   1 C  s                30      0.190170   6 C  s         
+    15      0.333537   2 C  s                45      0.254365  10 C  s         
+     6      0.222277   1 C  s                30      0.190173   6 C  s         
     11      0.171023   2 C  s                10     -0.163099   2 C  s         
+    26      0.109736   6 C  s                40     -0.105941  10 C  s         
+    41      0.104353  10 C  s                25     -0.099246   6 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.928478D-01
+ Vector    6  Occ=2.000000D+00  E=-6.928473D-01
               MO Center= -5.8D-01, -1.1D-01, -1.1D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.512482   1 C  s                45     -0.409538  10 C  s         
-     1     -0.166891   1 C  s                 2      0.157464   1 C  s         
+     6      0.512478   1 C  s                45     -0.409544  10 C  s         
+     1     -0.166889   1 C  s                 2      0.157463   1 C  s         
+    40      0.133133  10 C  s                41     -0.124904  10 C  s         
+    13     -0.106807   2 C  py               23      0.101686   5 H  s         
+    12     -0.097098   2 C  px               19      0.094780   3 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.778568D-01
+ Vector    7  Occ=2.000000D+00  E=-6.778576D-01
               MO Center=  5.1D-01, -1.6D-01,  1.6D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.416991   6 C  s                45     -0.339058  10 C  s         
-     6     -0.215121   1 C  s                26      0.175259   6 C  s         
-    25     -0.166828   6 C  s                12      0.153704   2 C  px        
+    30      0.416990   6 C  s                45     -0.339050  10 C  s         
+     6     -0.215131   1 C  s                26      0.175260   6 C  s         
+    25     -0.166828   6 C  s                12      0.153706   2 C  px        
+    40      0.110605  10 C  s                41     -0.106171  10 C  s         
+    13     -0.099885   2 C  py               34      0.099829   7 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.179156D-01
+ Vector    8  Occ=2.000000D+00  E=-5.179152D-01
               MO Center=  4.2D-01, -2.2D-01,  2.0D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.469643   2 C  s                30     -0.271172   6 C  s         
-    45     -0.213327  10 C  s                 6     -0.184483   1 C  s         
+    15      0.469642   2 C  s                30     -0.271168   6 C  s         
+    45     -0.213327  10 C  s                 6     -0.184486   1 C  s         
     27     -0.178535   6 C  px               43     -0.150766  10 C  py        
+     3      0.149102   1 C  px               11      0.135821   2 C  s         
+    10     -0.132903   2 C  s                36     -0.126549   8 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.521379D-01
+ Vector    9  Occ=2.000000D+00  E=-4.521385D-01
               MO Center=  2.1D-01, -6.9D-03,  6.4D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.190821  10 C  py               28     -0.164193   6 C  py        
-    49      0.154162  11 H  s         
+    43      0.190815  10 C  py               28     -0.164203   6 C  py        
+    49      0.154161  11 H  s                 3      0.137611   1 C  px        
+    27     -0.133203   6 C  px               14      0.126079   2 C  pz        
+    36     -0.126296   8 H  s                47      0.124809  10 C  py        
+     5      0.123470   1 C  pz               45      0.120548  10 C  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.459224D-01
+ Vector   10  Occ=2.000000D+00  E=-4.459227D-01
               MO Center=  3.0D-01, -1.7D-01,  1.2D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.203446   2 C  px               42      0.193832  10 C  px        
-     4     -0.169463   1 C  py               27     -0.168106   6 C  px        
+    12      0.203440   2 C  px               42      0.193828  10 C  px        
+     4     -0.169455   1 C  py               27     -0.168108   6 C  px        
+    30     -0.147286   6 C  s                51      0.147851  12 H  s         
+    16      0.142833   2 C  px               46      0.140597  10 C  px        
+    23      0.135096   5 H  s                28      0.134394   6 C  py        
 
  Vector   11  Occ=2.000000D+00  E=-4.394124D-01
               MO Center= -1.9D-01,  1.0D-01, -1.8D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.234787  10 C  pz               38     -0.164459   9 H  s         
-    48      0.163937  10 C  pz                4      0.158544   1 C  py        
+    44      0.234787  10 C  pz               38     -0.164458   9 H  s         
+    48      0.163938  10 C  pz                4      0.158551   1 C  py        
+    13      0.149912   2 C  py               39     -0.146072   9 H  s         
+    21      0.143341   4 H  s                28      0.138059   6 C  py        
+    22      0.125625   4 H  s                17      0.119052   2 C  py        
 
- Vector   12  Occ=2.000000D+00  E=-3.919821D-01
+ Vector   12  Occ=2.000000D+00  E=-3.919812D-01
               MO Center= -9.0D-01, -1.4D-01, -2.5D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.295069   1 C  pz                9      0.234639   1 C  pz        
-    19     -0.202813   3 H  s                20     -0.186101   3 H  s         
-    44     -0.162612  10 C  pz        
+     5      0.295068   1 C  pz                9      0.234640   1 C  pz        
+    19     -0.202812   3 H  s                20     -0.186102   3 H  s         
+    44     -0.162606  10 C  pz               21      0.149120   4 H  s         
+    43     -0.142407  10 C  py               49     -0.137387  11 H  s         
+    22      0.132995   4 H  s                48     -0.133048  10 C  pz        
 
- Vector   13  Occ=2.000000D+00  E=-3.696806D-01
+ Vector   13  Occ=2.000000D+00  E=-3.696810D-01
               MO Center= -3.6D-01, -5.4D-01,  2.7D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.224152   1 C  py               23     -0.203575   5 H  s         
-    24     -0.191342   5 H  s                27     -0.186591   6 C  px        
-     8      0.183016   1 C  py                3     -0.157307   1 C  px        
+     4      0.224150   1 C  py               23     -0.203576   5 H  s         
+    24     -0.191344   5 H  s                27     -0.186587   6 C  px        
+     8      0.183015   1 C  py                3     -0.157304   1 C  px        
+    42      0.147019  10 C  px               21      0.139327   4 H  s         
+     5     -0.137812   1 C  pz               22      0.136574   4 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.538761D-01
+ Vector   14  Occ=2.000000D+00  E=-3.538768D-01
               MO Center=  1.4D-01,  5.0D-01, -2.6D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.264772  10 C  px               12      0.247049   2 C  px        
-    46     -0.221498  10 C  px                3     -0.206339   1 C  px        
-    52     -0.194931  12 H  s                51     -0.187972  12 H  s         
-    27     -0.167339   6 C  px                7     -0.160130   1 C  px        
-    16      0.152680   2 C  px        
+    42     -0.264768  10 C  px               12      0.247050   2 C  px        
+    46     -0.221495  10 C  px                3     -0.206339   1 C  px        
+    52     -0.194923  12 H  s                51     -0.187968  12 H  s         
+    27     -0.167343   6 C  px                7     -0.160131   1 C  px        
+    16      0.152682   2 C  px               50      0.129985  11 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.327258D-01
+ Vector   15  Occ=2.000000D+00  E=-3.327255D-01
               MO Center=  3.7D-01, -1.4D-01,  1.1D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.265148   2 C  py               43     -0.208189  10 C  py        
-    44      0.197173  10 C  pz               17      0.187704   2 C  py        
-    35      0.177729   7 H  s                28     -0.161371   6 C  py        
-    34      0.160253   7 H  s                47     -0.154905  10 C  py        
-    48      0.154500  10 C  pz        
+    13      0.265150   2 C  py               43     -0.208191  10 C  py        
+    44      0.197172  10 C  pz               17      0.187706   2 C  py        
+    35      0.177723   7 H  s                28     -0.161366   6 C  py        
+    34      0.160250   7 H  s                47     -0.154906  10 C  py        
+    48      0.154500  10 C  pz                3     -0.146855   1 C  px        
 
- Vector   16  Occ=2.000000D+00  E=-2.385872D-01
+ Vector   16  Occ=2.000000D+00  E=-2.385874D-01
               MO Center=  6.1D-01, -3.8D-01,  2.5D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.318747   6 C  pz               18      0.291299   2 C  pz        
-    29      0.291454   6 C  pz               14      0.282821   2 C  pz        
-    32      0.200830   6 C  py               28      0.190240   6 C  py        
+    33      0.318745   6 C  pz               18      0.291299   2 C  pz        
+    29      0.291452   6 C  pz               14      0.282822   2 C  pz        
+    32      0.200831   6 C  py               28      0.190242   6 C  py        
+    39      0.141949   9 H  s                20      0.126668   3 H  s         
+    17      0.119691   2 C  py               22     -0.115884   4 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.994328D-02
+ Vector   17  Occ=0.000000D+00  E= 3.994399D-02
               MO Center=  5.1D-01, -3.8D-01,  2.3D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.565572   2 C  pz               33     -0.537151   6 C  pz        
-    32     -0.341875   6 C  py               20      0.336301   3 H  s         
-    14      0.334273   2 C  pz               29     -0.282272   6 C  pz        
-    17      0.279598   2 C  py               39      0.263385   9 H  s         
-    50     -0.224022  11 H  s                22     -0.222689   4 H  s         
+    18      0.565573   2 C  pz               33     -0.537153   6 C  pz        
+    32     -0.341872   6 C  py               20      0.336303   3 H  s         
+    14      0.334272   2 C  pz               29     -0.282273   6 C  pz        
+    17      0.279594   2 C  py               39      0.263390   9 H  s         
+    50     -0.224027  11 H  s                22     -0.222698   4 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.158695D-01
+ Vector   18  Occ=0.000000D+00  E= 1.158686D-01
               MO Center= -2.9D-01,  2.0D-01, -3.4D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.285138  10 C  s                 6      1.162187   1 C  s         
-    39     -0.806646   9 H  s                50     -0.671161  11 H  s         
-    20     -0.646695   3 H  s                22     -0.643477   4 H  s         
-    30      0.582322   6 C  s                52     -0.563452  12 H  s         
-    24     -0.542704   5 H  s                37     -0.465468   8 H  s         
+    45      1.285157  10 C  s                 6      1.162152   1 C  s         
+    39     -0.806736   9 H  s                50     -0.671159  11 H  s         
+    20     -0.646706   3 H  s                22     -0.643479   4 H  s         
+    30      0.582282   6 C  s                52     -0.563394  12 H  s         
+    24     -0.542655   5 H  s                37     -0.465406   8 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.502497D-01
+ Vector   19  Occ=0.000000D+00  E= 1.502496D-01
               MO Center=  1.6D-01,  1.5D-01, -1.3D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.905451  12 H  s                24      0.894811   5 H  s         
-    46     -0.784614  10 C  px               39     -0.721189   9 H  s         
-    50     -0.574519  11 H  s                37      0.560464   8 H  s         
-     8      0.451876   1 C  py               30     -0.446914   6 C  s         
-    31     -0.437658   6 C  px               35      0.419185   7 H  s         
+    52      0.905437  12 H  s                24      0.894902   5 H  s         
+    46     -0.784565  10 C  px               39     -0.721214   9 H  s         
+    50     -0.574393  11 H  s                37      0.560471   8 H  s         
+     8      0.451903   1 C  py               30     -0.446988   6 C  s         
+    31     -0.437659   6 C  px               35      0.419282   7 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.693659D-01
+ Vector   20  Occ=0.000000D+00  E= 1.693675D-01
               MO Center=  4.9D-01, -5.4D-01,  4.8D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.012833   7 H  s                37     -0.914730   8 H  s         
-    24      0.735720   5 H  s                 8      0.668680   1 C  py        
-    32      0.663889   6 C  py               52     -0.498048  12 H  s         
-    22     -0.479464   4 H  s                31      0.396669   6 C  px        
-    50      0.388172  11 H  s                46      0.383010  10 C  px        
+    35      1.012806   7 H  s                37     -0.914742   8 H  s         
+    24      0.735654   5 H  s                 8      0.668680   1 C  py        
+    32      0.663872   6 C  py               52     -0.498083  12 H  s         
+    22     -0.479537   4 H  s                31      0.396681   6 C  px        
+    50      0.388196  11 H  s                46      0.383047  10 C  px        
 
- Vector   21  Occ=0.000000D+00  E= 1.816198D-01
+ Vector   21  Occ=0.000000D+00  E= 1.816175D-01
               MO Center= -8.1D-01,  8.2D-02, -2.7D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.770412   1 C  s                45     -1.367486  10 C  s         
-    22     -1.125564   4 H  s                20     -0.818948   3 H  s         
-    39      0.814286   9 H  s                52      0.760532  12 H  s         
-    24     -0.533923   5 H  s                 7     -0.448894   1 C  px        
-    50      0.392955  11 H  s                48      0.326535  10 C  pz        
+     6      1.770332   1 C  s                45     -1.367335  10 C  s         
+    22     -1.125594   4 H  s                20     -0.818932   3 H  s         
+    39      0.814400   9 H  s                52      0.760554  12 H  s         
+    24     -0.533842   5 H  s                 7     -0.448944   1 C  px        
+    50      0.392650  11 H  s                48      0.326695  10 C  pz        
 
- Vector   22  Occ=0.000000D+00  E= 1.896539D-01
-              MO Center= -3.9D-01,  2.8D-01, -3.4D-01, r^2= 5.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.896532D-01
+              MO Center= -3.9D-01,  2.9D-01, -3.4D-01, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.130876  11 H  s                39     -0.859413   9 H  s         
-    20     -0.780986   3 H  s                48     -0.747719  10 C  pz        
-    30     -0.689007   6 C  s                47     -0.687018  10 C  py        
-     6      0.572871   1 C  s                22      0.570157   4 H  s         
-     8     -0.525359   1 C  py               24     -0.482711   5 H  s         
+    50      1.131080  11 H  s                39     -0.859246   9 H  s         
+    20     -0.781080   3 H  s                48     -0.747703  10 C  pz        
+    30     -0.688732   6 C  s                47     -0.687078  10 C  py        
+     6      0.573025   1 C  s                22      0.570100   4 H  s         
+     8     -0.525363   1 C  py               24     -0.482741   5 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 1.990025D-01
+ Vector   23  Occ=0.000000D+00  E= 1.990057D-01
               MO Center=  9.5D-01, -1.8D-01,  4.5D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.733956   6 C  s                45     -1.054046  10 C  s         
-    37     -1.034685   8 H  s                35     -1.024548   7 H  s         
-    52      0.779907  12 H  s                 6     -0.590398   1 C  s         
-    50      0.572356  11 H  s                24      0.462950   5 H  s         
-    22      0.417962   4 H  s                48     -0.382595  10 C  pz        
+    30      1.734082   6 C  s                45     -1.054132  10 C  s         
+    37     -1.034760   8 H  s                35     -1.024632   7 H  s         
+    52      0.779934  12 H  s                 6     -0.590408   1 C  s         
+    50      0.572202  11 H  s                24      0.463045   5 H  s         
+    22      0.417793   4 H  s                48     -0.382441  10 C  pz        
 
- Vector   24  Occ=0.000000D+00  E= 2.089216D-01
+ Vector   24  Occ=0.000000D+00  E= 2.089192D-01
               MO Center= -1.1D+00, -1.2D-01, -4.4D-01, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.301314   3 H  s                 9      1.063475   1 C  pz        
-    22     -0.912084   4 H  s                39     -0.811136   9 H  s         
-    50      0.791319  11 H  s                48     -0.651690  10 C  pz        
-    15      0.398630   2 C  s                47     -0.360738  10 C  py        
-    24     -0.350447   5 H  s                45     -0.346848  10 C  s         
+    20      1.301247   3 H  s                 9      1.063468   1 C  pz        
+    22     -0.912141   4 H  s                39     -0.811030   9 H  s         
+    50      0.791369  11 H  s                48     -0.651655  10 C  pz        
+    15      0.398615   2 C  s                47     -0.360732  10 C  py        
+    24     -0.350484   5 H  s                45     -0.347023  10 C  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.357950D-01
+ Vector   25  Occ=0.000000D+00  E= 2.357972D-01
               MO Center=  1.7D-01, -2.8D-01,  3.1D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.108520   5 H  s                52     -0.963893  12 H  s         
-    35     -0.855738   7 H  s                46      0.813254  10 C  px        
-    37      0.684854   8 H  s                 8      0.660827   1 C  py        
-    50      0.635485  11 H  s                22     -0.623468   4 H  s         
-    45      0.605908  10 C  s                 7     -0.546615   1 C  px        
+    24      1.108493   5 H  s                52     -0.963940  12 H  s         
+    35     -0.855721   7 H  s                46      0.813279  10 C  px        
+    37      0.684898   8 H  s                 8      0.660811   1 C  py        
+    50      0.635493  11 H  s                22     -0.623446   4 H  s         
+    45      0.605977  10 C  s                 7     -0.546613   1 C  px        
 
- Vector   26  Occ=0.000000D+00  E= 2.578408D-01
+ Vector   26  Occ=0.000000D+00  E= 2.578404D-01
               MO Center= -2.7D-01, -4.3D-02, -8.5D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.906190   2 C  s                45     -1.114237  10 C  s         
-     6     -1.069205   1 C  s                47      1.009757  10 C  py        
-     7     -0.973979   1 C  px               30     -0.755099   6 C  s         
-    16     -0.617635   2 C  px                8     -0.613541   1 C  py        
-    48     -0.355052  10 C  pz               31      0.351137   6 C  px        
+    15      2.906174   2 C  s                45     -1.114213  10 C  s         
+     6     -1.069190   1 C  s                47      1.009742  10 C  py        
+     7     -0.973979   1 C  px               30     -0.755138   6 C  s         
+    16     -0.617646   2 C  px                8     -0.613546   1 C  py        
+    48     -0.355068  10 C  pz               31      0.351122   6 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.460012D-01
+ Vector   27  Occ=0.000000D+00  E= 3.460020D-01
               MO Center=  2.9D-01, -9.0D-02,  7.0D-02, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.825116   2 C  py               16      1.393900   2 C  px        
-    45     -1.351887  10 C  s                 7      1.270274   1 C  px        
-    32     -1.232620   6 C  py               47      1.214186  10 C  py        
-     6      1.154006   1 C  s                37      1.136855   8 H  s         
-    35     -1.108402   7 H  s                18     -0.754641   2 C  pz        
+    17      1.825106   2 C  py               16      1.393883   2 C  px        
+    45     -1.351856  10 C  s                 7      1.270265   1 C  px        
+    32     -1.232640   6 C  py               47      1.214192  10 C  py        
+     6      1.153984   1 C  s                37      1.136893   8 H  s         
+    35     -1.108436   7 H  s                18     -0.754627   2 C  pz        
 
- Vector   28  Occ=0.000000D+00  E= 4.377330D-01
+ Vector   28  Occ=0.000000D+00  E= 4.377349D-01
               MO Center=  1.1D+00, -5.8D-01,  4.7D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.918466   6 C  s                16     -2.568447   2 C  px        
-    31     -2.459314   6 C  px               15     -2.330020   2 C  s         
-    17      1.352297   2 C  py               18     -1.167692   2 C  pz        
-    32      1.144304   6 C  py               33     -1.032445   6 C  pz        
-     8     -0.850919   1 C  py               46      0.829676  10 C  px        
+    30      2.918473   6 C  s                16     -2.568434   2 C  px        
+    31     -2.459308   6 C  px               15     -2.330039   2 C  s         
+    17      1.352294   2 C  py               18     -1.167713   2 C  pz        
+    32      1.144301   6 C  py               33     -1.032477   6 C  pz        
+     8     -0.850909   1 C  py               46      0.829674  10 C  px        
 
- Vector   29  Occ=0.000000D+00  E= 6.481328D-01
+ Vector   29  Occ=0.000000D+00  E= 6.481318D-01
               MO Center= -4.6D-01,  1.3D-01, -2.0D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.598425   1 C  py               46     -0.599394  10 C  px        
-    42      0.473326  10 C  px                4     -0.465281   1 C  py        
-    47     -0.383215  10 C  py                9     -0.373037   1 C  pz        
-    23      0.363211   5 H  s                15     -0.360438   2 C  s         
-    51      0.352214  12 H  s                 5      0.272041   1 C  pz        
+     8      0.598413   1 C  py               46     -0.599403  10 C  px        
+    42      0.473328  10 C  px                4     -0.465278   1 C  py        
+    47     -0.383187  10 C  py                9     -0.373029   1 C  pz        
+    23      0.363208   5 H  s                15     -0.360434   2 C  s         
+    51      0.352218  12 H  s                 5      0.272042   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.888547D-01
+              MO Center= -2.7D-01, -4.5D-01,  1.1D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.998738   1 C  px                3     -0.667514   1 C  px        
+    16      0.566504   2 C  px               32     -0.542013   6 C  py        
+    46     -0.432140  10 C  px               31     -0.401765   6 C  px        
+     6      0.327797   1 C  s                48     -0.323287  10 C  pz        
+    47      0.318952  10 C  py               27      0.301534   6 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.102471D-01
+              MO Center=  3.6D-01, -2.2D-01,  1.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.762752  10 C  py                9      0.625189   1 C  pz        
+    29     -0.626343   6 C  pz               33      0.567631   6 C  pz        
+    14     -0.388998   2 C  pz               43     -0.379542  10 C  py        
+    17      0.355164   2 C  py               16     -0.339570   2 C  px        
+     5     -0.314045   1 C  pz               30      0.272775   6 C  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.192716D-01
+              MO Center=  6.9D-02,  1.4D-01, -2.3D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.771341   2 C  px               47     -0.721304  10 C  py        
+     8      0.641446   1 C  py                7      0.581606   1 C  px        
+    15     -0.562733   2 C  s                48      0.552112  10 C  pz        
+    43      0.508706  10 C  py               30     -0.460757   6 C  s         
+    44     -0.453104  10 C  pz                3     -0.412416   1 C  px        
+
+ Vector   33  Occ=0.000000D+00  E= 7.692774D-01
+              MO Center= -1.5D-01,  1.8D-01, -1.1D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.944313  10 C  pz               47      0.691217  10 C  py        
+     9     -0.652083   1 C  pz               44     -0.618879  10 C  pz        
+     8     -0.543560   1 C  py               18     -0.441240   2 C  pz        
+     5      0.407837   1 C  pz               33      0.349807   6 C  pz        
+    38      0.324932   9 H  s                19     -0.322603   3 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.218061D-01
+              MO Center=  4.8D-01, -1.6D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.770661   2 C  px               30     -0.770763   6 C  s         
+    17     -0.702542   2 C  py               32      0.577305   6 C  py        
+    48     -0.534414  10 C  pz               28     -0.524168   6 C  py        
+    33      0.526298   6 C  pz               29     -0.467253   6 C  pz        
+     9     -0.461276   1 C  pz               45      0.416937  10 C  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.397695D-01
+              MO Center=  3.6D-01,  2.3D-01,  3.1D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.958615   2 C  px               13     -0.649639   2 C  py        
+    30     -0.643580   6 C  s                17      0.637209   2 C  py        
+     9     -0.572982   1 C  pz               47      0.574843  10 C  py        
+    33     -0.478356   6 C  pz                6      0.457243   1 C  s         
+     8      0.453738   1 C  py               51     -0.432882  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.563119D-01
+              MO Center=  9.9D-01, -4.6D-01,  5.1D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.656961   8 H  s                12      0.611204   2 C  px        
+    16     -0.584218   2 C  px                7     -0.565320   1 C  px        
+    31     -0.539761   6 C  px               34      0.466961   7 H  s         
+    33     -0.412318   6 C  pz               27      0.393749   6 C  px        
+    30     -0.352962   6 C  s                17     -0.290114   2 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.737835D-01
+              MO Center= -1.1D-01, -5.4D-01,  3.0D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.508910   2 C  pz                9     -0.870131   1 C  pz        
+    14     -0.687346   2 C  pz               17     -0.688605   2 C  py        
+    30     -0.672796   6 C  s                45      0.667155  10 C  s         
+    47     -0.625778  10 C  py               16      0.584684   2 C  px        
+     7     -0.561359   1 C  px               46     -0.544422  10 C  px        
+
+ Vector   38  Occ=0.000000D+00  E= 9.303705D-01
+              MO Center= -1.8D-01, -6.5D-02, -1.2D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17     -1.155134   2 C  py                8      1.145935   1 C  py        
+    48      1.064144  10 C  pz               16      0.969911   2 C  px        
+    30     -0.760928   6 C  s                47      0.721480  10 C  py        
+     9      0.702044   1 C  pz               46     -0.697380  10 C  px        
+    22     -0.679458   4 H  s                50     -0.663629  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.820935D-01
+              MO Center= -6.3D-01,  8.0D-02, -3.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.010731   2 C  px               30     -0.876289   6 C  s         
+    18      0.637654   2 C  pz                8      0.626279   1 C  py        
+    50     -0.604059  11 H  s                46     -0.588053  10 C  px        
+     9     -0.552096   1 C  pz               20     -0.542394   3 H  s         
+    38      0.525413   9 H  s                19      0.501846   3 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.918311D-01
+              MO Center=  2.0D-01,  1.2D-01, -9.5D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.440795  10 C  px               17     -1.031651   2 C  py        
+    52     -0.924217  12 H  s                16     -0.845002   2 C  px        
+     9     -0.820695   1 C  pz                6     -0.757967   1 C  s         
+     8      0.734176   1 C  py               37     -0.726244   8 H  s         
+    45      0.707673  10 C  s                42     -0.698743  10 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.040522D+00
+              MO Center= -5.4D-01,  9.8D-02, -3.3D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.758176   3 H  s                18      0.678936   2 C  pz        
+    39      0.643112   9 H  s                50     -0.564826  11 H  s         
+    19     -0.559081   3 H  s                31      0.513405   6 C  px        
+    38     -0.512603   9 H  s                49      0.509263  11 H  s         
+    21      0.499417   4 H  s                37     -0.500219   8 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.058731D+00
+              MO Center=  7.2D-01, -4.4D-01,  4.3D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.373067   6 C  py               37     -1.263861   8 H  s         
+    35      1.231090   7 H  s                31      0.932132   6 C  px        
+    46     -0.781651  10 C  px               22      0.718000   4 H  s         
+    28     -0.669471   6 C  py                8     -0.584563   1 C  py        
+    52      0.582153  12 H  s                33     -0.550327   6 C  pz        
+
+ Vector   43  Occ=0.000000D+00  E= 1.082170D+00
+              MO Center= -3.5D-01,  2.2D-02, -6.7D-01, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -0.967045   9 H  s                20      0.918084   3 H  s         
+    19     -0.657930   3 H  s                16     -0.644603   2 C  px        
+    38      0.621020   9 H  s                51     -0.614400  12 H  s         
+    22     -0.497176   4 H  s                46      0.452212  10 C  px        
+     6     -0.449881   1 C  s                52      0.447758  12 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.085593D+00
+              MO Center= -7.7D-01, -2.3D-02,  1.2D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      0.780950   4 H  s                23      0.689396   5 H  s         
+    21     -0.650059   4 H  s                50     -0.612890  11 H  s         
+    49      0.600955  11 H  s                32     -0.578714   6 C  py        
+     9     -0.548757   1 C  pz               24     -0.529801   5 H  s         
+    39      0.477943   9 H  s                31     -0.461150   6 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.119105D+00
+              MO Center= -2.6D-01, -4.8D-01,  2.3D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.140231   5 H  s                23     -0.792154   5 H  s         
+    35     -0.609905   7 H  s                51     -0.599478  12 H  s         
+    30      0.595862   6 C  s                 6     -0.537678   1 C  s         
+    52      0.476378  12 H  s                49      0.442643  11 H  s         
+     9     -0.434754   1 C  pz                7      0.407444   1 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.140717D+00
+              MO Center=  3.9D-01,  5.3D-01, -2.3D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.128307  10 C  py               52     -1.063459  12 H  s         
+    17      0.971516   2 C  py               16     -0.912382   2 C  px        
+    31     -0.788765   6 C  px               18     -0.642003   2 C  pz        
+    37      0.639757   8 H  s                50     -0.611107  11 H  s         
+    32      0.564634   6 C  py               30      0.541832   6 C  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.171751D+00
+              MO Center= -9.5D-02, -2.0D-01,  2.4D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.535913   2 C  px               30     -1.553336   6 C  s         
+    31      1.284400   6 C  px               17     -1.210828   2 C  py        
+    18      1.005309   2 C  pz               45      0.976846  10 C  s         
+     8      0.855878   1 C  py               35     -0.617012   7 H  s         
+    12     -0.608352   2 C  px               15      0.588446   2 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.431712D+00
+              MO Center=  5.1D-01, -3.6D-01,  2.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.376302   6 C  s                26     -1.274785   6 C  s         
+    11     -0.931718   2 C  s                15      0.895447   2 C  s         
+    16     -0.836148   2 C  px               35     -0.634971   7 H  s         
+    37     -0.627781   8 H  s                 2     -0.556227   1 C  s         
+    41     -0.498466  10 C  s                 6      0.491618   1 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.511413D+00
+              MO Center=  6.7D-01, -4.6D-01,  3.2D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.165084   2 C  py               16      2.275287   2 C  px        
+    32     -2.223078   6 C  py               45     -1.680543  10 C  s         
+    31     -1.472239   6 C  px                6      1.386630   1 C  s         
+    18     -1.372738   2 C  pz               33      1.036173   6 C  pz        
+     7      0.845354   1 C  px               35     -0.787080   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.757749D+00
+              MO Center=  3.8D-01, -2.6D-01,  1.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.517692   6 C  s                 6     -2.227585   1 C  s         
+    45     -1.824704  10 C  s                16     -1.711236   2 C  px        
+    15     -1.498565   2 C  s                26     -1.266885   6 C  s         
+     2      1.027844   1 C  s                41      0.979432  10 C  s         
+    31     -0.828094   6 C  px               32      0.681014   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.893108D+00
+              MO Center=  1.9D-01,  3.5D-02,  4.7D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.181347   2 C  s                45     -2.964129  10 C  s         
+    30     -2.559528   6 C  s                 6     -2.039162   1 C  s         
+    11     -1.657946   2 C  s                41      1.051156  10 C  s         
+     2      0.717757   1 C  s                31      0.678798   6 C  px        
+    47      0.613881  10 C  py               16      0.601958   2 C  px        
+
+ Vector   52  Occ=0.000000D+00  E= 2.052349D+00
+              MO Center= -5.7D-01,  5.2D-02, -1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.397322   1 C  s                45     -3.827262  10 C  s         
+    17      2.244455   2 C  py               16      1.754252   2 C  px        
+     2     -1.565031   1 C  s                41      1.430402  10 C  s         
+    47      0.863784  10 C  py                7      0.841672   1 C  px        
+    18     -0.832877   2 C  pz               32     -0.749538   6 C  py        
 
 
  center of mass
  --------------
- x =   0.15845837 y =  -0.23253800 z =   0.09040839
+ x =   0.15846580 y =  -0.23253588 z =   0.09041061
 
  moments of inertia (a.u.)
  ------------------
-         208.098543242526         -23.595102852297         -21.358964482942
-         -23.595102852297         244.543787446954          72.651527470311
-         -21.358964482942          72.651527470311         339.770742775660
+         208.099012909078         -23.594743030494         -21.359601228738
+         -23.594743030494         244.543415578345          72.651430923635
+         -21.359601228738          72.651430923635         339.770635852306
 
      Multipole analysis of the density
      ---------------------------------
@@ -35271,19 +56310,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.167349     -2.081147     -2.081147      3.994945
-     1   0 1 0      0.061509      3.569809      3.569809     -7.078109
-     1   0 0 1     -0.076080     -1.182382     -1.182382      2.288684
+     1   1 0 0     -0.167329     -2.081232     -2.081232      3.995135
+     1   0 1 0      0.061518      3.569786      3.569786     -7.078055
+     1   0 0 1     -0.076050     -1.182395     -1.182395      2.288741
 
-     2   2 0 0    -19.205999    -70.870132    -70.870132    122.534266
-     2   1 1 0      0.460063     -7.347468     -7.347468     15.155000
-     2   1 0 1      0.020076     -6.486093     -6.486093     12.992261
-     2   0 2 0    -19.504132    -60.265377    -60.265377    101.026621
-     2   0 1 1     -0.418780     22.768720     22.768720    -45.956221
-     2   0 0 2    -20.469422    -30.148834    -30.148834     39.828245
+     2   2 0 0    -19.205964    -70.869976    -70.869976    122.533988
+     2   1 1 0      0.460053     -7.347350     -7.347350     15.154752
+     2   1 0 1      0.020060     -6.486288     -6.486288     12.992636
+     2   0 2 0    -19.504058    -60.265392    -60.265392    101.026725
+     2   0 1 1     -0.418764     22.768676     22.768676    -45.956116
+     2   0 0 2    -20.469499    -30.148921    -30.148921     39.828343
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -35304,48 +56404,74 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.254461  -1.556571   0.340110   -0.000815  -0.000439  -0.003101
-   2 C       0.301522  -0.279445   0.213223   -0.002796   0.005654  -0.017515
-   3 H      -2.918501  -2.090595  -1.547261   -0.000580  -0.000393   0.002433
-   4 H      -3.669309  -0.284238   1.145495    0.001918  -0.001844  -0.001374
-   5 H      -2.166725  -3.256502   1.496363    0.000308   0.003168  -0.001738
-   6 C       2.405147  -1.313439   1.106232   -0.002457  -0.000550  -0.010006
-   7 H       2.367431  -3.026486   2.205329   -0.001885   0.008250   0.001109
-   8 H       4.206403  -0.352479   0.938516   -0.001579   0.000290  -0.000617
-   9 H       0.051509   1.320379  -3.104892    0.010037  -0.030954   0.003317
-  10 C       0.363740   2.157831  -1.195612   -0.004526   0.010556   0.015217
-  11 H      -1.007361   3.527759  -0.436191    0.003018   0.004932   0.013724
-  12 H       2.235807   3.033800  -1.192393   -0.000644   0.001330  -0.001449
+   1 C      -2.254449  -1.556568   0.340109   -0.000813  -0.000438  -0.003097
+   2 C       0.301541  -0.279450   0.213212   -0.002790   0.005651  -0.017516
+   3 H      -2.918506  -2.090595  -1.547272   -0.000582  -0.000394   0.002429
+   4 H      -3.669303  -0.284234   1.145498    0.001916  -0.001843  -0.001373
+   5 H      -2.166720  -3.256501   1.496357    0.000307   0.003168  -0.001738
+   6 C       2.405153  -1.313437   1.106247   -0.002454  -0.000550  -0.010004
+   7 H       2.367421  -3.026484   2.205324   -0.001885   0.008252   0.001106
+   8 H       4.206390  -0.352479   0.938523   -0.001584   0.000288  -0.000617
+   9 H       0.051496   1.320369  -3.104901    0.010036  -0.030956   0.003313
+  10 C       0.363741   2.157841  -1.195603   -0.004523   0.010562   0.015222
+  11 H      -1.007363   3.527760  -0.436174    0.003018   0.004932   0.013724
+  12 H       2.235800   3.033791  -1.192400   -0.000647   0.001327  -0.001449
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     9
- neb: final energy  -156.36231020071577     
- neb: sum0,sum0_old=   3.0497514549050250E-002   3.9442935136425758E-002                    1 T  0.10000000000000002     
+ neb: final energy  -156.36230947784921     
+ neb: sum0a,sum0b,sum0,sum0_old=   3.9437329998179685E-002   3.0493192330070511E-002   3.0493192330070511E-002   3.9437329998179685E-002                    1 T  0.10000000000000002     
+ neb: imax,Gmax=                  207   3.3650743938032072E-002
 
  neb: Path Energy #                    5
- ----------------------------
- neb:                     1  -156.37324321739513     
- neb:                     2  -156.36235327909122     
- neb:                     3  -156.32676867234034     
- neb:                     4  -156.26073783182045     
- neb:                     5  -156.19672724554493     
- neb:                     6  -156.19645517757206     
- neb:                     7  -156.26028184804719     
- neb:                     8  -156.32653889696303     
- neb:                     9  -156.36231020071577     
- neb:                    10  -156.37324274682101     
+ neb: ----------------------------
+ neb:                     1  -156.37324303279348     
+ neb:                     2  -156.36235247983211     
+ neb:                     3  -156.32676733127738     
+ neb:                     4  -156.26073663039099     
+ neb:                     5  -156.19672936515661     
+ neb:                     6  -156.19645701183777     
+ neb:                     7  -156.26028054943083     
+ neb:                     8  -156.32653708309778     
+ neb:                     9  -156.36230947784921     
+ neb:                    10  -156.37324256572685     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.156E+03                                       *        *                           
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                    *                            *                 
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                           *                                              *        
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                 *                                                                *
+ neb: -0.156E+03 *                                                                         *
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.550E+01                            0.100E+02
+ neb:                                            Path
 
-
- XYZ FILE for bead_list:bead_list                                         
+ XYZ FILE for bead_list:bead                                              
  ------------------------------------------
                    12
- energy=  -156.37324321739513     
+energy=   -156.373243
 C          -1.300280   -0.634751    0.116911
 C           0.005174    0.129343    0.001902
 H          -1.454897   -1.265552   -0.768832
@@ -35359,119 +56485,119 @@ C           0.058497    1.462640    0.021371
 H          -0.837380    2.067801    0.121336
 H           0.999949    1.996997   -0.061952
                    12
- energy=  -156.36235327909122     
-C          -1.285513   -0.659469    0.129586
-C           0.015069    0.108947    0.035277
-H          -1.466508   -1.244147   -0.779396
-H          -2.126101    0.017982    0.271739
-H          -1.259993   -1.363670    0.965631
-C           1.244432   -0.726768   -0.067450
-H           1.329902   -1.435912    0.771015
-H           2.159099   -0.128734   -0.110606
-H           1.042287   -1.110094   -1.094965
-C           0.075611    1.431711   -0.056774
-H          -0.800915    2.046109    0.064967
-H           1.027755    1.942197   -0.145471
+energy=   -156.362352
+C          -1.285507   -0.659465    0.129583
+C           0.015074    0.108958    0.035264
+H          -1.466508   -1.244154   -0.779402
+H          -2.126098    0.017982    0.271737
+H          -1.259987   -1.363669    0.965634
+C           1.244434   -0.726769   -0.067448
+H           1.329897   -1.435905    0.771030
+H           2.159092   -0.128737   -0.110608
+H           1.042279   -1.110097   -1.094968
+C           0.075614    1.431719   -0.056764
+H          -0.800914    2.046101    0.064963
+H           1.027750    1.942189   -0.145468
                    12
- energy=  -156.32676867234034     
-C          -1.271690   -0.685376    0.141472
-C           0.024474    0.087711    0.063159
-H          -1.479180   -1.221635   -0.788729
-H          -2.098164   -0.008910    0.330142
-H          -1.239530   -1.427896    0.938481
-C           1.245457   -0.725267   -0.003344
-H           1.312730   -1.467713    0.819503
-H           2.168617   -0.136680   -0.005793
-H           0.907600   -0.840701   -1.151329
-C           0.092709    1.396522   -0.138906
-H          -0.763074    2.022281    0.009103
-H           1.055177    1.885814   -0.230206
+energy=   -156.326767
+C          -1.271689   -0.685377    0.141463
+C           0.024470    0.087718    0.063138
+H          -1.479181   -1.221642   -0.788732
+H          -2.098159   -0.008910    0.330140
+H          -1.239523   -1.427893    0.938484
+C           1.245456   -0.725271   -0.003349
+H           1.312727   -1.467698    0.819523
+H           2.168613   -0.136681   -0.005797
+H           0.907595   -0.840701   -1.151324
+C           0.092713    1.396525   -0.138892
+H          -0.763072    2.022274    0.009099
+H           1.055178    1.885809   -0.230201
                    12
- energy=  -156.26073783182045     
-C          -1.259150   -0.710658    0.149102
-C           0.041448    0.057421    0.063524
-H          -1.492856   -1.201760   -0.795675
-H          -2.070698   -0.033387    0.382735
-H          -1.220639   -1.484279    0.912854
-C           1.257885   -0.725295    0.088227
-H           1.300664   -1.497333    0.881570
-H           2.181214   -0.144461    0.088459
-H           0.757148   -0.577345   -1.223477
-C           0.108135    1.361720   -0.219954
-H          -0.727574    1.998379   -0.037853
-H           1.079550    1.835150   -0.305960
+energy=   -156.260737
+C          -1.259149   -0.710658    0.149093
+C           0.041443    0.057423    0.063496
+H          -1.492856   -1.201766   -0.795677
+H          -2.070691   -0.033387    0.382732
+H          -1.220631   -1.484276    0.912859
+C           1.257879   -0.725306    0.088209
+H           1.300661   -1.497317    0.881599
+H           2.181211   -0.144460    0.088456
+H           0.757138   -0.577337   -1.223461
+C           0.108141    1.361728   -0.219939
+H          -0.727567    1.998367   -0.037858
+H           1.079549    1.835141   -0.305955
                    12
- energy=  -156.19672724554493     
-C          -1.248473   -0.733571    0.152809
-C           0.072976    0.006391    0.033067
-H          -1.505899   -1.186059   -0.800063
-H          -2.046251   -0.052773    0.424644
-H          -1.205295   -1.528695    0.891731
-C           1.279238   -0.731517    0.204611
-H           1.293429   -1.523944    0.945607
-H           2.193900   -0.152600    0.164441
-H           0.595414   -0.322799   -1.291192
-C           0.122704    1.332615   -0.303069
-H          -0.696655    1.976203   -0.073446
-H           1.100039    1.794900   -0.365587
+energy=   -156.196729
+C          -1.248471   -0.733571    0.152798
+C           0.072975    0.006392    0.033022
+H          -1.505900   -1.186064   -0.800063
+H          -2.046246   -0.052772    0.424641
+H          -1.205289   -1.528692    0.891737
+C           1.279235   -0.731531    0.204588
+H           1.293426   -1.523933    0.945639
+H           2.193900   -0.152595    0.164439
+H           0.595396   -0.322783   -1.291165
+C           0.122714    1.332617   -0.303051
+H          -0.696650    1.976191   -0.073450
+H           1.100036    1.794893   -0.365582
                    12
- energy=  -156.19645517757206     
-C          -1.237411   -0.753219    0.158817
-C           0.109918   -0.059273    0.052420
-H          -1.514238   -1.171286   -0.804281
-H          -2.026195   -0.068567    0.457346
-H          -1.195834   -1.565200    0.874941
-C           1.279053   -0.721394    0.317365
-H           1.288373   -1.546902    0.992967
-H           2.201002   -0.161128    0.223425
-H           0.455812   -0.074486   -1.366198
-C           0.141934    1.288888   -0.405637
-H          -0.664397    1.950221   -0.106273
-H           1.117111    1.760498   -0.411340
+energy=   -156.196457
+C          -1.237407   -0.753221    0.158809
+C           0.109929   -0.059295    0.052393
+H          -1.514241   -1.171285   -0.804283
+H          -2.026191   -0.068561    0.457349
+H          -1.195830   -1.565196    0.874939
+C           1.279053   -0.721381    0.317376
+H           1.288366   -1.546891    0.992959
+H           2.200992   -0.161126    0.223425
+H           0.455807   -0.074493   -1.366172
+C           0.141930    1.288878   -0.405659
+H          -0.664398    1.950227   -0.106244
+H           1.117117    1.760496   -0.411338
                    12
- energy=  -156.26028184804719     
-C          -1.224100   -0.772891    0.168189
-C           0.126035   -0.093014    0.108694
-H          -1.520755   -1.152322   -0.809801
-H          -2.004147   -0.090548    0.498590
-H          -1.183756   -1.610515    0.852797
-C           1.274135   -0.709553    0.405672
-H           1.280313   -1.566041    1.040442
-H           2.207515   -0.168877    0.297737
-H           0.325662    0.191017   -1.456189
-C           0.163381    1.219135   -0.499309
-H          -0.624015    1.917197   -0.152675
-H           1.134859    1.714564   -0.470595
+energy=   -156.260281
+C          -1.224094   -0.772894    0.168184
+C           0.126042   -0.093026    0.108682
+H          -1.520759   -1.152322   -0.809806
+H          -2.004143   -0.090543    0.498592
+H          -1.183753   -1.610512    0.852793
+C           1.274141   -0.709550    0.405684
+H           1.280308   -1.566034    1.040436
+H           2.207506   -0.168875    0.297740
+H           0.325656    0.191013   -1.456186
+C           0.163377    1.219134   -0.499313
+H          -0.624014    1.917200   -0.152655
+H           1.134861    1.714559   -0.470599
                    12
- energy=  -156.32653889696303     
-C          -1.208983   -0.796733    0.175636
-C           0.140986   -0.119489    0.125683
-H          -1.530937   -1.129993   -0.814917
-H          -1.975499   -0.118495    0.549792
-H          -1.166712   -1.664915    0.824289
-C           1.273861   -0.701749    0.494741
-H           1.268323   -1.584757    1.099549
-H           2.216347   -0.177192    0.391583
-H           0.181329    0.453261   -1.543212
-C           0.178769    1.169642   -0.576309
-H          -0.579131    1.887514   -0.197438
-H           1.156775    1.661059   -0.545844
+energy=   -156.326537
+C          -1.208977   -0.796731    0.175637
+C           0.140991   -0.119491    0.125678
+H          -1.530942   -1.129994   -0.814921
+H          -1.975494   -0.118497    0.549794
+H          -1.166710   -1.664917    0.824284
+C           1.273858   -0.701749    0.494743
+H           1.268320   -1.584757    1.099553
+H           2.216346   -0.177190    0.391591
+H           0.181319    0.453259   -1.543225
+C           0.178768    1.169653   -0.576297
+H          -0.579128    1.887513   -0.197433
+H           1.156774    1.661054   -0.545852
                    12
- energy=  -156.36231020071577     
-C          -1.193009   -0.823702    0.179979
-C           0.159559   -0.147876    0.112833
-H          -1.544403   -1.106295   -0.818775
-H          -1.941714   -0.150412    0.606169
-H          -1.146581   -1.723266    0.791841
-C           1.272748   -0.695042    0.585393
-H           1.252790   -1.601547    1.167009
-H           2.225931   -0.186524    0.496641
-H           0.027257    0.698714   -1.643037
-C           0.192483    1.141874   -0.632690
-H          -0.533072    1.866809   -0.230822
-H           1.183138    1.605417   -0.630987
+energy=   -156.362309
+C          -1.193002   -0.823700    0.179978
+C           0.159569   -0.147879    0.112827
+H          -1.544406   -1.106295   -0.818781
+H          -1.941711   -0.150410    0.606171
+H          -1.146578   -1.723266    0.791837
+C           1.272752   -0.695041    0.585400
+H           1.252785   -1.601546    1.167007
+H           2.225925   -0.186524    0.496645
+H           0.027251    0.698709   -1.643042
+C           0.192483    1.141880   -0.632686
+H          -0.533074    1.866809   -0.230813
+H           1.183134    1.605412   -0.630991
                    12
- energy=  -156.37324274682101     
+energy=   -156.373243
 C          -1.178322   -0.851261    0.183347
 C           0.178548   -0.178682    0.094844
 H          -1.557872   -1.083366   -0.820835
@@ -35485,14 +56611,14 @@ C           0.205069    1.115551   -0.696073
 H          -0.484929    1.848265   -0.256349
 H           1.208645    1.550506   -0.716648
 
- neb: imax,Gmax=                  207   3.3649905334658552E-002
       
      NEB Method
-     algorithm      =         0
+     algorithm      =         3 (QN Fixed Point - Damped Verlet)
      maxiter        =        10
      nbeads         =        10
      nhist          =        10
      natoms         =        12
+     system type    =         0
      stepsize       = 0.100E+00
      trust          = 0.100E+00
      kbeads         = 0.100E+00
@@ -35500,17 +56626,20 @@ H           1.208645    1.550506   -0.716648
      Grms tolerance = 0.300E-03
      Xmax tolerance = 0.180E-03
      Xrms tolerance = 0.120E-03
+     First Replica  = frozen
+     Last Replica   = frozen
       
 
      Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
      ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb    5    -156.296484    -156.196727    -156.373243    -156.196455  0.33650  0.00485  0.00355  0.12837   3450.1
+@neb    5    -156.296483    -156.196729    -156.373243    -156.196457  0.03365  0.00920  0.00674  0.01284     41.5
                                                                     
 
- neb: iteration #                    6                    6
+ it,converged=                    5 F
+ neb: iteration #                    6
  neb: using fixed point
- neb: |<s|s>|,<g|s>=  0.13130640041528271       0.21792356101380386     
- neb: running internal beads
+ neb: |<s|s>|,<g|s>=  0.13130966594298479       0.21791453644423520     
+ neb: taking fixed point step, running internal beads
  neb: running bead                     2
 
                                  NWChem DFT Module
@@ -35520,6 +56649,16 @@ H           1.208645    1.550506   -0.716648
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -35536,9 +56675,9 @@ H           1.208645    1.550506   -0.716648
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -35567,7 +56706,7 @@ H           1.208645    1.550506   -0.716648
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -35579,313 +56718,575 @@ H           1.208645    1.550506   -0.716648
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    234.1
-   Time prior to 1st pass:    234.1
+   Time after variat. SCF:     41.9
+   Time prior to 1st pass:     41.9
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 216181
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.929D+05 #integrals = 8.783D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =    922251
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3631970515 -2.77D+02  3.08D-04  1.83D-04   235.5
- d= 0,ls=0.0,diis     2   -156.3632296028 -3.26D-05  6.85D-05  4.88D-06   235.7
- d= 0,ls=0.0,diis     3   -156.3632296731 -7.03D-08  3.33D-05  5.55D-06   236.1
- d= 0,ls=0.0,diis     4   -156.3632303420 -6.69D-07  9.87D-06  1.81D-07   236.4
- d= 0,ls=0.0,diis     5   -156.3632303595 -1.74D-08  3.46D-06  6.76D-08   236.7
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3632303683 -8.86D-09  4.68D-07  2.22D-10   237.0
- d= 0,ls=0.0,diis     7   -156.3632303684 -4.21D-11  1.24D-07  1.26D-11   237.3
+ d= 0,ls=0.0,diis     1   -156.3631962814 -2.77D+02  3.08D-04  1.83D-04    41.9
+ d= 0,ls=0.0,diis     2   -156.3632288401 -3.26D-05  6.86D-05  4.90D-06    42.0
+ d= 0,ls=0.0,diis     3   -156.3632289081 -6.80D-08  3.34D-05  5.59D-06    42.0
+ d= 0,ls=0.0,diis     4   -156.3632295819 -6.74D-07  9.87D-06  1.81D-07    42.0
 
 
-         Total DFT energy =     -156.363230368372
-      One electron energy =     -446.454108421680
-           Coulomb energy =      194.507010202675
-    Exchange-Corr. energy =      -24.610553966575
- Nuclear repulsion energy =      120.194421817209
+         Total DFT energy =     -156.363229581924
+      One electron energy =     -446.453660117055
+           Coulomb energy =      194.506503181104
+    Exchange-Corr. energy =      -24.610538034186
+ Nuclear repulsion energy =      120.194465388213
 
- Numeric. integr. density =       32.000005329820
+ Numeric. integr. density =       32.000005324479
 
-     Total iterative time =      3.2s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009628D+01
+ Vector    1  Occ=2.000000D+00  E=-1.012584D+01
+              MO Center=  1.3D-02,  1.1D-01,  4.1D-02, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985291   2 C  s                11      0.110321   2 C  s         
+    15     -0.096674   2 C  s                45      0.033809  10 C  s         
+     1     -0.027512   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011294D+01
+              MO Center= -6.3D-01, -6.8D-01,  7.9D-02, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.849111   1 C  s                25     -0.502331   6 C  s         
+     2      0.098265   1 C  s                 6     -0.087112   1 C  s         
+    26     -0.059535   6 C  s                30      0.056179   6 C  s         
+    16     -0.027149   2 C  px        
+
+ Vector    3  Occ=2.000000D+00  E=-1.011232D+01
+              MO Center=  5.9D-01, -7.1D-01, -1.8D-02, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.848459   6 C  s                 1      0.501080   1 C  s         
+    26      0.095747   6 C  s                30     -0.077269   6 C  s         
+     2      0.055057   1 C  s                 6     -0.039729   1 C  s         
+    10      0.034426   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009623D+01
               MO Center=  7.6D-02,  1.4D+00, -5.6D-02, r^2= 3.0D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985241  10 C  s         
+    40      0.985243  10 C  s                41      0.106672  10 C  s         
+    45     -0.081979  10 C  s                15      0.025542   2 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.096215D-01
+ Vector    5  Occ=2.000000D+00  E=-8.096329D-01
               MO Center=  6.5D-02,  1.6D-02, -6.3D-03, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.333323   2 C  s                30      0.253409   6 C  s         
-     6      0.222914   1 C  s                45      0.191065  10 C  s         
-    11      0.170994   2 C  s                10     -0.163016   2 C  s         
+    15      0.333334   2 C  s                30      0.253445   6 C  s         
+     6      0.222898   1 C  s                45      0.191029  10 C  s         
+    11      0.170998   2 C  s                10     -0.163018   2 C  s         
+    41      0.110152  10 C  s                25     -0.105585   6 C  s         
+    26      0.104028   6 C  s                40     -0.099640  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.926047D-01
+ Vector    6  Occ=2.000000D+00  E=-6.926137D-01
               MO Center= -3.0D-01, -5.9D-01,  4.0D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.512460   1 C  s                30     -0.408975   6 C  s         
-     1     -0.166912   1 C  s                 2      0.157505   1 C  s         
+     6      0.512390   1 C  s                30     -0.409097   6 C  s         
+     1     -0.166890   1 C  s                 2      0.157483   1 C  s         
+    12     -0.148468   2 C  px               25      0.133049   6 C  s         
+    26     -0.124817   6 C  s                21      0.101705   4 H  s         
+    19      0.094610   3 H  s                23      0.094276   5 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.780637D-01
+ Vector    7  Occ=2.000000D+00  E=-6.780654D-01
               MO Center=  1.9D-01,  4.1D-01, -2.0D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.416576  10 C  s                30     -0.341436   6 C  s         
-     6     -0.214333   1 C  s                13      0.201264   2 C  py        
-    41      0.174869  10 C  s                40     -0.166453  10 C  s         
+    45      0.416576  10 C  s                30     -0.341285   6 C  s         
+     6     -0.214505   1 C  s                13      0.201282   2 C  py        
+    41      0.174875  10 C  s                40     -0.166461  10 C  s         
+    25      0.111356   6 C  s                26     -0.106854   6 C  s         
+    49      0.099628  11 H  s                51      0.093672  12 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.177824D-01
+ Vector    8  Occ=2.000000D+00  E=-5.177844D-01
               MO Center=  7.4D-02,  4.0D-01,  1.4D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.470094   2 C  s                45     -0.272232  10 C  s         
-    30     -0.211281   6 C  s                43     -0.207851  10 C  py        
-     6     -0.184995   1 C  s                 3      0.151901   1 C  px        
-    27     -0.152013   6 C  px        
+    15      0.470098   2 C  s                45     -0.272232  10 C  s         
+    30     -0.211290   6 C  s                43     -0.207805  10 C  py        
+     6     -0.185007   1 C  s                 3      0.151915   1 C  px        
+    27     -0.152048   6 C  px               11      0.136077   2 C  s         
+    10     -0.133118   2 C  s                51     -0.126733  12 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.518784D-01
+ Vector    9  Occ=2.000000D+00  E=-4.518833D-01
               MO Center=  1.4D-01,  1.4D-01,  4.1D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.238706  10 C  px               12      0.179410   2 C  px        
-     4     -0.160004   1 C  py               46      0.150328  10 C  px        
+    42      0.238617  10 C  px               12      0.179389   2 C  px        
+     4     -0.159990   1 C  py               46      0.150262  10 C  px        
+    34     -0.148893   7 H  s                28      0.142567   6 C  py        
+    29     -0.138049   6 C  pz               16      0.135979   2 C  px        
+    51      0.129186  12 H  s                49     -0.125356  11 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.456694D-01
+ Vector   10  Occ=2.000000D+00  E=-4.456744D-01
               MO Center=  7.3D-02,  2.2D-01, -4.4D-03, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.230686   2 C  py               43     -0.231830  10 C  py        
-    27      0.193847   6 C  px                3     -0.182926   1 C  px        
-    17      0.161030   2 C  py        
+    43     -0.231845  10 C  py               13      0.230673   2 C  py        
+    27      0.193830   6 C  px                3     -0.182899   1 C  px        
+    17      0.161033   2 C  py               36      0.147920   8 H  s         
+    45     -0.146554  10 C  s                21      0.135383   4 H  s         
+    31      0.134171   6 C  px               47     -0.129249  10 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.395583D-01
+ Vector   11  Occ=2.000000D+00  E=-4.395659D-01
               MO Center=  1.2D-01, -4.6D-01, -3.2D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.247491   6 C  pz                5      0.185136   1 C  pz        
-    33      0.179896   6 C  pz               38     -0.166636   9 H  s         
+    29      0.247457   6 C  pz                5      0.185082   1 C  pz        
+    33      0.179872   6 C  pz               38     -0.166626   9 H  s         
+    39     -0.147141   9 H  s                23      0.141357   5 H  s         
+    42      0.140634  10 C  px                9      0.133945   1 C  pz        
+    14      0.132568   2 C  pz               24      0.124422   5 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.916123D-01
+ Vector   12  Occ=2.000000D+00  E=-3.916189D-01
               MO Center= -4.7D-01, -9.0D-01, -2.6D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.314512   1 C  pz                9      0.249761   1 C  pz        
-    29     -0.222645   6 C  pz               19     -0.202833   3 H  s         
-    20     -0.186492   3 H  s                33     -0.183984   6 C  pz        
+     5      0.314525   1 C  pz                9      0.249773   1 C  pz        
+    29     -0.222625   6 C  pz               19     -0.202843   3 H  s         
+    20     -0.186501   3 H  s                33     -0.183970   6 C  pz        
+    23      0.148942   5 H  s                34     -0.137287   7 H  s         
+    24      0.132947   5 H  s                38      0.130191   9 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.698312D-01
+ Vector   13  Occ=2.000000D+00  E=-3.698327D-01
               MO Center= -6.3D-01, -6.3D-02,  1.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.281724   1 C  py                8      0.224108   1 C  py        
-    21      0.201609   4 H  s                22      0.189148   4 H  s         
-    42      0.182010  10 C  px        
+     4      0.281690   1 C  py                8      0.224087   1 C  py        
+    21      0.201632   4 H  s                22      0.189171   4 H  s         
+    42      0.181995  10 C  px               27     -0.146802   6 C  px        
+    23     -0.141811   5 H  s                24     -0.139373   5 H  s         
+    51      0.137552  12 H  s                52      0.137850  12 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.543980D-01
+ Vector   14  Occ=2.000000D+00  E=-3.544075D-01
               MO Center=  6.3D-01, -3.4D-01, -7.8D-03, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.256533   6 C  py               13     -0.230152   2 C  py        
-    32      0.210455   6 C  py               43      0.201078  10 C  py        
-    37      0.195922   8 H  s                36      0.189656   8 H  s         
-     3      0.168697   1 C  px        
+    28      0.256528   6 C  py               13     -0.230198   2 C  py        
+    32      0.210449   6 C  py               43      0.201114  10 C  py        
+    37      0.195882   8 H  s                36      0.189626   8 H  s         
+     3      0.168669   1 C  px               17     -0.142515   2 C  py        
+    35     -0.132307   7 H  s                27      0.125228   6 C  px        
 
- Vector   15  Occ=2.000000D+00  E=-3.326145D-01
+ Vector   15  Occ=2.000000D+00  E=-3.326228D-01
               MO Center=  1.2D-01,  2.7D-01, -1.5D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.281131   2 C  px                3     -0.201822   1 C  px        
-    16      0.199313   2 C  px               27     -0.198501   6 C  px        
-    28      0.196655   6 C  py               42     -0.188234  10 C  px        
-    50      0.176927  11 H  s                 7     -0.165583   1 C  px        
-    46     -0.159623  10 C  px               49      0.159274  11 H  s         
+    12      0.281116   2 C  px                3     -0.201817   1 C  px        
+    16      0.199296   2 C  px               27     -0.198484   6 C  px        
+    28      0.196642   6 C  py               42     -0.188281  10 C  px        
+    50      0.176937  11 H  s                 7     -0.165579   1 C  px        
+    46     -0.159660  10 C  px               49      0.159294  11 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.390635D-01
+ Vector   16  Occ=2.000000D+00  E=-2.390632D-01
               MO Center=  4.4D-02,  6.3D-01, -4.9D-02, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.376698  10 C  pz               44      0.348362  10 C  pz        
-    18      0.315343   2 C  pz               14      0.307353   2 C  pz        
+    48      0.376675  10 C  pz               44      0.348341  10 C  pz        
+    18      0.315369   2 C  pz               14      0.307377   2 C  pz        
+    39      0.139717   9 H  s                20      0.127017   3 H  s         
+    24     -0.116009   5 H  s                35     -0.101455   7 H  s         
+    29     -0.094339   6 C  pz               38      0.092935   9 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.969874D-02
+ Vector   17  Occ=0.000000D+00  E= 3.969785D-02
               MO Center= -8.1D-03,  5.4D-01, -4.0D-02, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.638199   2 C  pz               48     -0.640322  10 C  pz        
-    14      0.379292   2 C  pz               20      0.341123   3 H  s         
-    44     -0.335605  10 C  pz               39      0.265394   9 H  s         
-    24     -0.218961   5 H  s                35     -0.219609   7 H  s         
+    18      0.638177   2 C  pz               48     -0.640350  10 C  pz        
+    14      0.379284   2 C  pz               20      0.341115   3 H  s         
+    44     -0.335614  10 C  pz               39      0.265380   9 H  s         
+    24     -0.218962   5 H  s                35     -0.219618   7 H  s         
+     9      0.129772   1 C  pz               46     -0.083240  10 C  px        
 
- Vector   18  Occ=0.000000D+00  E= 1.163117D-01
+ Vector   18  Occ=0.000000D+00  E= 1.163078D-01
               MO Center=  1.3D-01, -5.6D-01, -7.9D-02, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.275579   6 C  s                 6      1.178828   1 C  s         
-    39     -0.779595   9 H  s                35     -0.668906   7 H  s         
-    24     -0.650109   5 H  s                20     -0.646204   3 H  s         
-    45      0.593006  10 C  s                37     -0.576547   8 H  s         
-    22     -0.559594   4 H  s                52     -0.477729  12 H  s         
+    30      1.275669   6 C  s                 6      1.178774   1 C  s         
+    39     -0.779720   9 H  s                35     -0.668991   7 H  s         
+    24     -0.650127   5 H  s                20     -0.646235   3 H  s         
+    45      0.592862  10 C  s                37     -0.576485   8 H  s         
+    22     -0.559486   4 H  s                52     -0.477587  12 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.510091D-01
+ Vector   19  Occ=0.000000D+00  E= 1.510047D-01
               MO Center=  3.1D-01, -1.5D-01, -3.3D-02, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.898530   8 H  s                22      0.879992   4 H  s         
-    32     -0.721343   6 C  py               39     -0.708503   9 H  s         
-     8     -0.605198   1 C  py               35     -0.608121   7 H  s         
-    52      0.559350  12 H  s                47     -0.488652  10 C  py        
-    31     -0.451649   6 C  px               45     -0.443622  10 C  s         
+    37      0.898710   8 H  s                22      0.880086   4 H  s         
+    32     -0.721327   6 C  py               39     -0.708428   9 H  s         
+     8     -0.605118   1 C  py               35     -0.608004   7 H  s         
+    52      0.559325  12 H  s                47     -0.488669  10 C  py        
+    31     -0.451730   6 C  px               45     -0.443576  10 C  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.692875D-01
+ Vector   20  Occ=0.000000D+00  E= 1.692890D-01
               MO Center= -2.0D-01,  7.0D-01,  1.0D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.010596  11 H  s                52     -0.920725  12 H  s         
-    46      0.840998  10 C  px               22      0.740376   4 H  s         
-     7      0.680599   1 C  px               37     -0.492914   8 H  s         
-    24     -0.478277   5 H  s                31      0.478295   6 C  px        
-    35      0.375656   7 H  s                 6      0.352680   1 C  s         
+    50      1.010528  11 H  s                52     -0.920593  12 H  s         
+    46      0.840884  10 C  px               22      0.740369   4 H  s         
+     7      0.680621   1 C  px               37     -0.492871   8 H  s         
+    24     -0.478453   5 H  s                31      0.478305   6 C  px        
+    35      0.375800   7 H  s                 6      0.352953   1 C  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.819081D-01
+ Vector   21  Occ=0.000000D+00  E= 1.819022D-01
               MO Center= -2.3D-01, -9.2D-01,  2.8D-02, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.781782   1 C  s                30     -1.403018   6 C  s         
-    24     -1.087108   5 H  s                20     -0.829442   3 H  s         
-    39      0.803330   9 H  s                37      0.752659   8 H  s         
-    22     -0.566966   4 H  s                35      0.462486   7 H  s         
-     8     -0.369578   1 C  py               31     -0.261235   6 C  px        
+     6      1.781678   1 C  s                30     -1.402932   6 C  s         
+    24     -1.087052   5 H  s                20     -0.829450   3 H  s         
+    39      0.803372   9 H  s                37      0.752773   8 H  s         
+    22     -0.566967   4 H  s                35      0.462280   7 H  s         
+     8     -0.369601   1 C  py               31     -0.261301   6 C  px        
 
- Vector   22  Occ=0.000000D+00  E= 1.897811D-01
+ Vector   22  Occ=0.000000D+00  E= 1.897748D-01
               MO Center=  1.4D-01, -6.5D-01, -8.0D-02, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35     -1.062748   7 H  s                33      1.020191   6 C  pz        
-    39      0.886642   9 H  s                20      0.781587   3 H  s         
-    45      0.736919  10 C  s                 9      0.712154   1 C  pz        
-    24     -0.608476   5 H  s                 6     -0.526141   1 C  s         
-    52     -0.484333  12 H  s                18     -0.480191   2 C  pz        
+    35     -1.063262   7 H  s                33      1.020502   6 C  pz        
+    39      0.886773   9 H  s                20      0.781704   3 H  s         
+    45      0.735815  10 C  s                 9      0.712306   1 C  pz        
+    24     -0.608609   5 H  s                 6     -0.525876   1 C  s         
+    52     -0.483749  12 H  s                18     -0.480304   2 C  pz        
 
- Vector   23  Occ=0.000000D+00  E= 1.991584D-01
-              MO Center=  3.3D-01,  8.3D-01,  1.3D-01, r^2= 5.7D+00
+ Vector   23  Occ=0.000000D+00  E= 1.991630D-01
+              MO Center=  3.3D-01,  8.4D-01,  1.3D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.707134  10 C  s                30     -1.037124   6 C  s         
-    50     -1.010375  11 H  s                52     -1.011223  12 H  s         
-    37      0.778929   8 H  s                35      0.592520   7 H  s         
-     6     -0.587195   1 C  s                17     -0.462549   2 C  py        
-    22      0.461170   4 H  s                24      0.443865   5 H  s         
+    45      1.707684  10 C  s                30     -1.037220   6 C  s         
+    50     -1.010723  11 H  s                52     -1.011633  12 H  s         
+    37      0.778942   8 H  s                35      0.591928   7 H  s         
+     6     -0.587654   1 C  s                17     -0.462734   2 C  py        
+    22      0.461325   4 H  s                24      0.443358   5 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.088960D-01
+ Vector   24  Occ=0.000000D+00  E= 2.088885D-01
               MO Center= -4.4D-01, -1.1D+00, -1.4D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.269635   3 H  s                 9      1.088144   1 C  pz        
-    24     -0.904902   5 H  s                39     -0.854554   9 H  s         
-    35      0.815986   7 H  s                33     -0.782285   6 C  pz        
-    15      0.396544   2 C  s                22     -0.332523   4 H  s         
-    30     -0.321642   6 C  s                 5      0.281565   1 C  pz        
+    20      1.269683   3 H  s                 9      1.088270   1 C  pz        
+    24     -0.905081   5 H  s                39     -0.854363   9 H  s         
+    35      0.815815   7 H  s                33     -0.782090   6 C  pz        
+    15      0.396578   2 C  s                22     -0.332597   4 H  s         
+    30     -0.321586   6 C  s                 5      0.281605   1 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.357459D-01
+ Vector   25  Occ=0.000000D+00  E= 2.357456D-01
               MO Center= -1.3D-01,  2.5D-01,  1.5D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.109287   4 H  s                37     -0.966149   8 H  s         
-     8     -0.879683   1 C  py               50     -0.854281  11 H  s         
-    32      0.832165   6 C  py               52      0.681739  12 H  s         
-    46     -0.631320  10 C  px               35      0.627702   7 H  s         
-    24     -0.617682   5 H  s                30      0.610007   6 C  s         
+    22      1.109295   4 H  s                37     -0.966067   8 H  s         
+     8     -0.879707   1 C  py               50     -0.854351  11 H  s         
+    32      0.832166   6 C  py               52      0.681747  12 H  s         
+    46     -0.631333  10 C  px               35      0.627622   7 H  s         
+    24     -0.617647   5 H  s                30      0.610155   6 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.576669D-01
+ Vector   26  Occ=0.000000D+00  E= 2.576559D-01
               MO Center= -8.5D-02, -3.6D-01,  6.4D-03, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.898338   2 C  s                30     -1.112514   6 C  s         
-    31      1.081707   6 C  px                6     -1.071300   1 C  s         
-     7     -1.012834   1 C  px               45     -0.752339  10 C  s         
-    17     -0.691270   2 C  py                8     -0.537208   1 C  py        
-    47      0.372494  10 C  py               39      0.362440   9 H  s         
+    15      2.898209   2 C  s                30     -1.112449   6 C  s         
+    31      1.081726   6 C  px                6     -1.071229   1 C  s         
+     7     -1.012807   1 C  px               45     -0.752439  10 C  s         
+    17     -0.691290   2 C  py                8     -0.537206   1 C  py        
+    47      0.372386  10 C  py               39      0.362453   9 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.456238D-01
+ Vector   27  Occ=0.000000D+00  E= 3.456179D-01
               MO Center=  1.4D-01,  1.8D-01, -7.5D-03, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.398838   2 C  px               46     -1.496123  10 C  px        
-    30     -1.328551   6 C  s                 6      1.151982   1 C  s         
-    52      1.142441  12 H  s                50     -1.108931  11 H  s         
-    31      0.990798   6 C  px                7      0.980030   1 C  px        
-    32     -0.970538   6 C  py                8      0.892609   1 C  py        
+    16      2.398750   2 C  px               46     -1.496232  10 C  px        
+    30     -1.328442   6 C  s                 6      1.151954   1 C  s         
+    52      1.142555  12 H  s                50     -1.109052  11 H  s         
+    31      0.990729   6 C  px                7      0.980027   1 C  px        
+    32     -0.970476   6 C  py                8      0.892577   1 C  py        
 
- Vector   28  Occ=0.000000D+00  E= 4.368936D-01
+ Vector   28  Occ=0.000000D+00  E= 4.368949D-01
               MO Center=  7.7D-02,  1.2D+00, -5.0D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.119475   2 C  py               45     -2.924129  10 C  s         
-    47      2.885099  10 C  py               15      2.334421   2 C  s         
-    31     -0.934639   6 C  px                7      0.834567   1 C  px        
-    37      0.666305   8 H  s                22      0.614956   4 H  s         
-     8     -0.464364   1 C  py               52     -0.456519  12 H  s         
+    17      3.119437   2 C  py               45     -2.924148  10 C  s         
+    47      2.885108  10 C  py               15      2.334516   2 C  s         
+    31     -0.934596   6 C  px                7      0.834533   1 C  px        
+    37      0.666294   8 H  s                22      0.614951   4 H  s         
+     8     -0.464366   1 C  py               52     -0.456503  12 H  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.485411D-01
+ Vector   29  Occ=0.000000D+00  E= 6.485331D-01
               MO Center= -2.5D-02, -6.3D-01,  3.2D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.646537   6 C  px                7     -0.504720   1 C  px        
-     8      0.497685   1 C  py               27     -0.473230   6 C  px        
-     3      0.440517   1 C  px               21     -0.362107   4 H  s         
-    15      0.356785   2 C  s                36     -0.353603   8 H  s         
-    43      0.311940  10 C  py                4     -0.306168   1 C  py        
+    31      0.646613   6 C  px                7     -0.504760   1 C  px        
+     8      0.497626   1 C  py               27     -0.473260   6 C  px        
+     3      0.440553   1 C  px               21     -0.362092   4 H  s         
+    15      0.356828   2 C  s                36     -0.353607   8 H  s         
+    43      0.311894  10 C  py                4     -0.306133   1 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.888350D-01
+              MO Center= -5.0D-01, -1.1D-01,  9.5D-03, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.717762   1 C  px                8      0.701593   1 C  py        
+    46     -0.686813  10 C  px               32     -0.609894   6 C  py        
+     3     -0.475882   1 C  px                4     -0.472507   1 C  py        
+    17      0.445605   2 C  py               16      0.417695   2 C  px        
+    28      0.384580   6 C  py               42      0.360470  10 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.098618D-01
+              MO Center=  1.1D-01,  2.9D-01, -3.4D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.608160   1 C  pz               44     -0.598333  10 C  pz        
+    48      0.581930  10 C  pz               31      0.577632   6 C  px        
+    17     -0.513674   2 C  py               14     -0.478202   2 C  pz        
+    33      0.437891   6 C  pz                5     -0.334032   1 C  pz        
+    32     -0.328497   6 C  py               27     -0.280895   6 C  px        
+
+ Vector   32  Occ=0.000000D+00  E= 7.192832D-01
+              MO Center=  2.4D-01, -1.3D-01,  6.2D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.924788   2 C  py                7      0.784545   1 C  px        
+    31     -0.751979   6 C  px               15     -0.557209   2 C  s         
+    28     -0.481124   6 C  py               32      0.471173   6 C  py        
+    27      0.463954   6 C  px               45     -0.455670  10 C  s         
+    43      0.435963  10 C  py                3     -0.427507   1 C  px        
+
+ Vector   33  Occ=0.000000D+00  E= 7.687975D-01
+              MO Center=  1.5D-01, -3.8D-01,  6.1D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.141649   6 C  pz                9     -0.872766   1 C  pz        
+    29     -0.652160   6 C  pz                5      0.511309   1 C  pz        
+    17     -0.405603   2 C  py               38      0.330785   9 H  s         
+    19     -0.326790   3 H  s                48      0.325525  10 C  pz        
+    23      0.311140   5 H  s                30     -0.268101   6 C  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.207917D-01
+              MO Center=  1.5D-01,  4.3D-01,  5.2D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.951030   2 C  py               45     -0.755235  10 C  s         
+    48      0.750010  10 C  pz               44     -0.721856  10 C  pz        
+     8     -0.551312   1 C  py               33     -0.519737   6 C  pz        
+    30      0.409777   6 C  s                32     -0.394745   6 C  py        
+    31     -0.384360   6 C  px               14      0.372975   2 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.403900D-01
+              MO Center=  4.2D-01,  9.1D-02,  8.0D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.971018   2 C  px               12     -0.658692   2 C  px        
+     7      0.654862   1 C  px               45     -0.637781  10 C  s         
+    17      0.625132   2 C  py               32     -0.564536   6 C  py        
+     6      0.453609   1 C  s                36     -0.429195   8 H  s         
+    31      0.401909   6 C  px               43      0.364812  10 C  py        
+
+ Vector   36  Occ=0.000000D+00  E= 8.558751D-01
+              MO Center=  1.2D-01,  1.1D+00,  4.6D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51     -0.657325  12 H  s                47      0.636524  10 C  py        
+    16      0.611731   2 C  px                7      0.473919   1 C  px        
+    49     -0.466973  11 H  s                43     -0.462206  10 C  py        
+    13     -0.445723   2 C  py                8      0.377269   1 C  py        
+    12     -0.378387   2 C  px               45      0.373738  10 C  s         
+
+ Vector   37  Occ=0.000000D+00  E= 8.742423D-01
+              MO Center= -4.9D-01,  1.3D-01,  9.7D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.423604   2 C  py               18      0.882016   2 C  pz        
+    31     -0.794638   6 C  px                8     -0.756879   1 C  py        
+     9     -0.702566   1 C  pz               45     -0.691198  10 C  s         
+    30      0.672545   6 C  s                16     -0.560448   2 C  px        
+    14     -0.527480   2 C  pz               20     -0.442004   3 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.310437D-01
+              MO Center= -4.7D-02, -3.0D-01, -3.7D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.410162   6 C  pz                9      1.259232   1 C  pz        
+    18     -1.162128   2 C  pz               17      1.080971   2 C  py        
+    45     -0.787828  10 C  s                 8     -0.693321   1 C  py        
+    24     -0.686197   5 H  s                35     -0.676157   7 H  s         
+    29     -0.597684   6 C  pz                5     -0.534821   1 C  pz        
+
+ Vector   39  Occ=0.000000D+00  E= 9.811905D-01
+              MO Center= -1.8D-01, -8.1D-01, -6.2D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.259899   2 C  py               45     -0.861882  10 C  s         
+     8     -0.708816   1 C  py               20     -0.563123   3 H  s         
+    35     -0.561785   7 H  s                19      0.513272   3 H  s         
+    38      0.505493   9 H  s                 7      0.494344   1 C  px        
+    34      0.466196   7 H  s                13     -0.461827   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.919227D-01
+              MO Center=  3.3D-01, -6.7D-02, -4.0D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.428281   2 C  px               32     -1.286568   6 C  py        
+     8      1.141881   1 C  py               37      0.931856   8 H  s         
+    46     -0.822928  10 C  px                6      0.771250   1 C  s         
+    52      0.717272  12 H  s                31     -0.706493   6 C  px        
+    30     -0.693939   6 C  s                22     -0.671824   4 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.041393D+00
+              MO Center= -1.4D-01, -7.5D-01, -8.0D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.792916   3 H  s                18      0.684116   2 C  pz        
+    46      0.608055  10 C  px               39      0.604025   9 H  s         
+    19     -0.591177   3 H  s                35     -0.542890   7 H  s         
+    23      0.507171   5 H  s                34      0.500179   7 H  s         
+    52     -0.497162  12 H  s                38     -0.494385   9 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.058438D+00
+              MO Center= -5.9D-03,  8.1D-01,  5.9D-02, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.749864  10 C  px               52     -1.263792  12 H  s         
+    50      1.231315  11 H  s                42     -0.868213  10 C  px        
+    24      0.729117   5 H  s                 8      0.627217   1 C  py        
+    32     -0.615109   6 C  py               37      0.567087   8 H  s         
+    35     -0.511428   7 H  s                31     -0.402805   6 C  px        
+
+ Vector   43  Occ=0.000000D+00  E= 1.082940D+00
+              MO Center=  1.1D-01, -5.8D-01, -4.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.906430   9 H  s                20     -0.819371   3 H  s         
+    36      0.674873   8 H  s                19      0.614773   3 H  s         
+    38     -0.590908   9 H  s                16      0.585403   2 C  px        
+    33      0.558713   6 C  pz               21     -0.492763   4 H  s         
+    37     -0.487801   8 H  s                 6      0.463387   1 C  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.085937D+00
+              MO Center= -3.1D-01, -7.9D-01,  2.8D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.833527   5 H  s                46     -0.751805  10 C  px        
+    35     -0.678888   7 H  s                23     -0.665889   5 H  s         
+    39      0.631955   9 H  s                21      0.615766   4 H  s         
+    34      0.617363   7 H  s                 9     -0.494182   1 C  pz        
+    22     -0.476251   4 H  s                20     -0.468727   3 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.118517D+00
+              MO Center= -5.1D-01, -4.5D-02,  1.0D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.140807   4 H  s                21     -0.795923   4 H  s         
+    45      0.611560  10 C  s                36     -0.601855   8 H  s         
+    50     -0.599080  11 H  s                 7      0.594901   1 C  px        
+    17     -0.546895   2 C  py                6     -0.541224   1 C  s         
+    47      0.529773  10 C  py                3     -0.517324   1 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.141553D+00
+              MO Center=  7.6D-01, -1.4D-01, -4.2D-02, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.417414   2 C  py               31     -1.278656   6 C  px        
+    47      1.090056  10 C  py               37      1.054629   8 H  s         
+    52     -0.643665  12 H  s                35      0.596644   7 H  s         
+    45     -0.541729  10 C  s                50     -0.537667  11 H  s         
+     6      0.531967   1 C  s                36     -0.505281   8 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.170340D+00
+              MO Center= -1.6D-01, -1.1D-01,  1.1D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.952211   2 C  py               45     -1.543651  10 C  s         
+    47      1.420152  10 C  py                7      1.031358   1 C  px        
+    30      0.960230   6 C  s                13     -0.723719   2 C  py        
+    50     -0.625549  11 H  s                15      0.590654   2 C  s         
+    52     -0.547336  12 H  s                23     -0.519176   5 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.431621D+00
+              MO Center=  9.1D-03,  5.3D-01, -2.8D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      2.370852  10 C  s                41     -1.273567  10 C  s         
+    17     -0.993807   2 C  py               11     -0.931310   2 C  s         
+    15      0.893237   2 C  s                50     -0.628743  11 H  s         
+    52     -0.630594  12 H  s                 2     -0.555992   1 C  s         
+    26     -0.501291   6 C  s                 6      0.479643   1 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.512233D+00
+              MO Center= -3.1D-03,  7.4D-01, -3.4D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      4.096509   2 C  px               46     -2.845270  10 C  px        
+    30     -1.664392   6 C  s                 6      1.377501   1 C  s         
+    12     -0.809634   2 C  px               50     -0.795009  11 H  s         
+     8      0.783959   1 C  py               32     -0.767037   6 C  py        
+    51      0.685153  12 H  s                52      0.686675  12 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.757468D+00
+              MO Center=  4.4D-02,  3.5D-01, -3.9D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      3.527419  10 C  s                 6     -2.234004   1 C  s         
+    17     -1.843396   2 C  py               30     -1.816344   6 C  s         
+    15     -1.509555   2 C  s                41     -1.267647  10 C  s         
+    47     -1.164498  10 C  py                2      1.026352   1 C  s         
+    26      0.978297   6 C  s                11      0.646520   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.894320D+00
+              MO Center=  1.9D-01,  3.1D-02,  4.7D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.176710   2 C  s                30     -2.966710   6 C  s         
+    45     -2.548707  10 C  s                 6     -2.050497   1 C  s         
+    11     -1.657924   2 C  s                26      1.051420   6 C  s         
+    47      0.809115  10 C  py               32     -0.754840   6 C  py        
+     2      0.720820   1 C  s                41      0.538903  10 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.051300D+00
+              MO Center= -1.5D-01, -6.9D-01,  4.2D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.379728   1 C  s                30     -3.823006   6 C  s         
+    16      2.941540   2 C  px                2     -1.564087   1 C  s         
+    26      1.431415   6 C  s                46     -0.992255  10 C  px        
+     7      0.822070   1 C  px               31      0.714715   6 C  px        
+    32     -0.616404   6 C  py               24     -0.486952   5 H  s         
 
 
  center of mass
  --------------
- x =   0.01575532 y =   0.02137742 z =   0.01655360
+ x =   0.01576025 y =   0.02138466 z =   0.01655266
 
  moments of inertia (a.u.)
  ------------------
-         196.227347525451          -4.205345566491          15.527000805157
-          -4.205345566491         213.716990560806           6.144904798180
-          15.527000805157           6.144904798180         382.951788777497
+         196.228037241169          -4.205115206697          15.526446504601
+          -4.205115206697         213.716049872044           6.144314633565
+          15.526446504601           6.144314633565         382.951568729802
 
      Multipole analysis of the density
      ---------------------------------
@@ -35894,19 +57295,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.025285     -0.190570     -0.190570      0.355855
-     1   0 1 0     -0.191541      0.205718      0.205718     -0.602976
-     1   0 0 1     -0.004965     -0.205134     -0.205134      0.405303
+     1   1 0 0     -0.025294     -0.190637     -0.190637      0.355980
+     1   0 1 0     -0.191219      0.205786      0.205786     -0.602792
+     1   0 0 1     -0.005010     -0.205144     -0.205144      0.405279
 
-     2   2 0 0    -18.913783    -74.998285    -74.998285    131.082787
-     2   1 1 0      0.209586     -1.403171     -1.403171      3.015928
-     2   1 0 1     -0.060158      4.923069      4.923069     -9.906296
-     2   0 2 0    -19.524314    -68.470124    -68.470124    117.415935
-     2   0 1 1     -0.138643      1.801599      1.801599     -3.741841
-     2   0 0 2    -20.642569    -16.740093    -16.740093     12.837617
+     2   2 0 0    -18.913456    -74.997799    -74.997799    131.082143
+     2   1 1 0      0.209582     -1.403123     -1.403123      3.015827
+     2   1 0 1     -0.060190      4.922878      4.922878     -9.905946
+     2   0 2 0    -19.523408    -68.469801    -68.469801    117.416193
+     2   0 1 1     -0.138767      1.801386      1.801386     -3.741539
+     2   0 0 2    -20.642370    -16.740022    -16.740022     12.837673
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -35927,28 +57389,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.429457  -1.246566   0.248147    0.000336  -0.001738  -0.002612
-   2 C       0.025181   0.211394   0.077410    0.005722  -0.009921  -0.009925
-   3 H      -2.770556  -2.349276  -1.474467   -0.001549   0.000112   0.001388
-   4 H      -4.018685   0.033275   0.518013    0.003218  -0.001491  -0.000333
-   5 H      -2.379534  -2.582806   1.824750    0.000040   0.001370  -0.002188
-   6 C       2.349599  -1.371200  -0.133114    0.002012  -0.002031   0.014588
-   7 H       2.509610  -2.719974   1.446245    0.002258   0.005769   0.013262
-   8 H       4.079648  -0.242347  -0.201485    0.001055  -0.001727  -0.000267
-   9 H       1.977522  -2.099890  -2.064736   -0.018787   0.022190  -0.010183
-  10 C       0.142808   2.709774  -0.105166    0.000954  -0.005804  -0.008289
-  11 H      -1.515650   3.869612   0.114368    0.005000  -0.004816   0.004650
-  12 H       1.944716   3.668018  -0.281046   -0.000260  -0.001911  -0.000092
+   1 C      -2.429446  -1.246559   0.248140    0.000337  -0.001735  -0.002609
+   2 C       0.025189   0.211411   0.077387    0.005728  -0.009920  -0.009926
+   3 H      -2.770555  -2.349288  -1.474477   -0.001550   0.000111   0.001387
+   4 H      -4.018677   0.033274   0.518009    0.003216  -0.001491  -0.000332
+   5 H      -2.379520  -2.582803   1.824754    0.000038   0.001369  -0.002188
+   6 C       2.349600  -1.371201  -0.133108    0.002015  -0.002027   0.014593
+   7 H       2.509600  -2.719961   1.446271    0.002258   0.005768   0.013260
+   8 H       4.079636  -0.242354  -0.201491    0.001052  -0.001729  -0.000267
+   9 H       1.977505  -2.099896  -2.064741   -0.018786   0.022187  -0.010187
+  10 C       0.142812   2.709789  -0.105147    0.000954  -0.005806  -0.008288
+  11 H      -1.515651   3.869598   0.114360    0.005000  -0.004815   0.004651
+  12 H       1.944709   3.668005  -0.281039   -0.000263  -0.001912  -0.000094
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     2
- neb: final energy  -156.36323036837175     
+ neb: final energy  -156.36322958192426     
  neb: running bead                     3
 
                                  NWChem DFT Module
@@ -35958,6 +57420,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -35974,9 +57446,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -36005,7 +57477,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -36017,316 +57489,574 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    237.9
-   Time prior to 1st pass:    237.9
+   Time after variat. SCF:     42.3
+   Time prior to 1st pass:     42.3
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 216101
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.940D+05 #integrals = 8.837D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1152441
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3297829592 -2.77D+02  6.83D-04  9.00D-04   238.6
- d= 0,ls=0.0,diis     2   -156.3299603394 -1.77D-04  1.94D-04  4.01D-05   238.9
- d= 0,ls=0.0,diis     3   -156.3299612912 -9.52D-07  8.84D-05  3.94D-05   239.2
- d= 0,ls=0.0,diis     4   -156.3299661962 -4.90D-06  1.32D-05  2.73D-07   239.5
- d= 0,ls=0.0,diis     5   -156.3299662355 -3.93D-08  4.77D-06  4.35D-08   239.8
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3299662400 -4.51D-09  1.79D-06  1.35D-08   240.1
- d= 0,ls=0.0,diis     7   -156.3299662418 -1.81D-09  5.97D-07  2.14D-10   240.4
+ d= 0,ls=0.0,diis     1   -156.3297813428 -2.77D+02  6.83D-04  9.00D-04    42.4
+ d= 0,ls=0.0,diis     2   -156.3299586539 -1.77D-04  1.95D-04  4.03D-05    42.4
+ d= 0,ls=0.0,diis     3   -156.3299595918 -9.38D-07  8.89D-05  3.97D-05    42.4
+ d= 0,ls=0.0,diis     4   -156.3299645445 -4.95D-06  1.25D-05  2.58D-07    42.5
+ d= 0,ls=0.0,diis     5   -156.3299645838 -3.93D-08  4.24D-06  2.60D-08    42.5
 
 
-         Total DFT energy =     -156.329966241798
-      One electron energy =     -447.707308556263
-           Coulomb energy =      195.121564162913
-    Exchange-Corr. energy =      -24.601013942939
- Nuclear repulsion energy =      120.856792094491
+         Total DFT energy =     -156.329964583790
+      One electron energy =     -447.707739294921
+           Coulomb energy =      195.121963846645
+    Exchange-Corr. energy =      -24.601033783155
+ Nuclear repulsion energy =      120.856844647641
 
- Numeric. integr. density =       31.999975186564
+ Numeric. integr. density =       31.999975184887
 
-     Total iterative time =      2.5s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009020D+01
+ Vector    1  Occ=2.000000D+00  E=-1.012692D+01
+              MO Center=  2.2D-02,  9.1D-02,  7.3D-02, r^2= 3.4D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.984872   2 C  s                11      0.111048   2 C  s         
+    15     -0.098498   2 C  s                25     -0.039296   6 C  s         
+    45      0.033258  10 C  s                 1     -0.028715   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.012043D+01
+              MO Center=  1.2D+00, -7.2D-01, -1.1D-02, r^2= 4.3D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.984671   6 C  s                26      0.111921   6 C  s         
+    30     -0.091163   6 C  s                 1     -0.042330   1 C  s         
+    10      0.038214   2 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011389D+01
+              MO Center= -1.3D+00, -6.9D-01,  1.4D-01, r^2= 4.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.985019   1 C  s                 2      0.112442   1 C  s         
+     6     -0.094896   1 C  s                25      0.040486   6 C  s         
+    10      0.029933   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009021D+01
               MO Center=  9.3D-02,  1.4D+00, -1.4D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985384  10 C  s         
+    40      0.985384  10 C  s                41      0.106943  10 C  s         
+    45     -0.082534  10 C  s                15      0.025438   2 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.191286D-01
+ Vector    5  Occ=2.000000D+00  E=-8.191228D-01
               MO Center=  1.2D-01, -2.5D-02, -1.7D-02, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.351436   2 C  s                30      0.255359   6 C  s         
-     6      0.203888   1 C  s                45      0.173597  10 C  s         
-    11      0.168622   2 C  s                10     -0.165131   2 C  s         
+    15      0.351427   2 C  s                30      0.255358   6 C  s         
+     6      0.203888   1 C  s                45      0.173609  10 C  s         
+    11      0.168619   2 C  s                10     -0.165130   2 C  s         
+    25     -0.109132   6 C  s                26      0.107207   6 C  s         
+    41      0.105471  10 C  s                40     -0.095162  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.957049D-01
+ Vector    6  Occ=2.000000D+00  E=-6.957004D-01
               MO Center= -5.3D-01, -5.6D-01,  8.1D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.546658   1 C  s                30     -0.343248   6 C  s         
-     1     -0.178231   1 C  s                 2      0.168310   1 C  s         
-    12     -0.151821   2 C  px        
+     6      0.546662   1 C  s                30     -0.343232   6 C  s         
+     1     -0.178232   1 C  s                 2      0.168312   1 C  s         
+    12     -0.151817   2 C  px               25      0.112417   6 C  s         
+    21      0.107669   4 H  s                26     -0.105511   6 C  s         
+    19      0.101841   3 H  s                23      0.101672   5 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.754189D-01
+ Vector    7  Occ=2.000000D+00  E=-6.754178D-01
               MO Center=  3.2D-01,  4.4D-01, -2.9D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.418537  10 C  s                30     -0.373970   6 C  s         
-    13      0.204587   2 C  py               41      0.174705  10 C  s         
-    40     -0.167507  10 C  s         
+    45      0.418540  10 C  s                30     -0.373980   6 C  s         
+    13      0.204581   2 C  py               41      0.174705  10 C  s         
+    40     -0.167506  10 C  s                 6     -0.134465   1 C  s         
+    25      0.122694   6 C  s                26     -0.118444   6 C  s         
+    49      0.104306  11 H  s                51      0.091399  12 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.183958D-01
+ Vector    8  Occ=2.000000D+00  E=-5.183929D-01
               MO Center=  2.3D-01,  2.1D-01,  4.2D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.470026   2 C  s                45     -0.260760  10 C  s         
-    30     -0.246995   6 C  s                43     -0.186713  10 C  py        
-     6     -0.183900   1 C  s                27     -0.169696   6 C  px        
-     3      0.150258   1 C  px        
+    15      0.470023   2 C  s                45     -0.260750  10 C  s         
+    30     -0.246995   6 C  s                43     -0.186725  10 C  py        
+     6     -0.183898   1 C  s                27     -0.169691   6 C  px        
+     3      0.150252   1 C  px               10     -0.126036   2 C  s         
+    11      0.124896   2 C  s                51     -0.119238  12 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.629631D-01
+ Vector    9  Occ=2.000000D+00  E=-4.629607D-01
               MO Center=  3.1D-01, -3.1D-01,  8.1D-03, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.212679   6 C  pz               42     -0.166744  10 C  px        
-    34      0.164863   7 H  s                33      0.160801   6 C  pz        
+    29      0.212676   6 C  pz               42     -0.166757  10 C  px        
+    34      0.164860   7 H  s                33      0.160799   6 C  pz        
+    12     -0.145460   2 C  px                4      0.133313   1 C  py        
+    35      0.123824   7 H  s                28     -0.122260   6 C  py        
+    19     -0.119575   3 H  s                14      0.118738   2 C  pz        
 
- Vector   10  Occ=2.000000D+00  E=-4.469966D-01
+ Vector   10  Occ=2.000000D+00  E=-4.469939D-01
               MO Center=  3.7D-02,  2.4D-01,  4.0D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.237021  10 C  py               13      0.230284   2 C  py        
-    27      0.190500   6 C  px                3     -0.178712   1 C  px        
-    17      0.171693   2 C  py               45     -0.171674  10 C  s         
+    43     -0.237026  10 C  py               13      0.230287   2 C  py        
+    27      0.190494   6 C  px                3     -0.178722   1 C  px        
+    17      0.171692   2 C  py               45     -0.171658  10 C  s         
+    36      0.142314   8 H  s                21      0.137887   4 H  s         
+    31      0.126696   6 C  px               47     -0.126376  10 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.352180D-01
+ Vector   11  Occ=2.000000D+00  E=-4.352171D-01
               MO Center= -1.5D-01,  5.6D-02, -1.8D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.215719  10 C  px                5      0.181210   1 C  pz        
-    29      0.153712   6 C  pz               23      0.150225   5 H  s         
+    42      0.215730  10 C  px                5      0.181200   1 C  pz        
+    29      0.153722   6 C  pz               23      0.150221   5 H  s         
+    46      0.142550  10 C  px               49     -0.142094  11 H  s         
+    12      0.141054   2 C  px                9      0.135263   1 C  pz        
+    39     -0.132383   9 H  s                38     -0.130187   9 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.939163D-01
+ Vector   12  Occ=2.000000D+00  E=-3.939140D-01
               MO Center= -5.8D-01, -7.2D-01, -6.8D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.300996   1 C  pz                9      0.240097   1 C  pz        
-    19     -0.212080   3 H  s                20     -0.195460   3 H  s         
-    29     -0.193788   6 C  pz               33     -0.168440   6 C  pz        
+     5      0.301005   1 C  pz                9      0.240104   1 C  pz        
+    19     -0.212082   3 H  s                20     -0.195462   3 H  s         
+    29     -0.193780   6 C  pz               33     -0.168435   6 C  pz        
+    34     -0.124707   7 H  s                38      0.118713   9 H  s         
+    23      0.108121   5 H  s                35     -0.105145   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.713265D-01
+ Vector   13  Occ=2.000000D+00  E=-3.713248D-01
               MO Center= -5.5D-01, -5.2D-02,  1.6D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.275028   1 C  py                8      0.218968   1 C  py        
-    42      0.192822  10 C  px               21      0.188708   4 H  s         
-    22      0.174285   4 H  s                23     -0.163563   5 H  s         
-    24     -0.160288   5 H  s         
+     4      0.275040   1 C  py                8      0.218976   1 C  py        
+    42      0.192828  10 C  px               21      0.188702   4 H  s         
+    22      0.174280   4 H  s                23     -0.163567   5 H  s         
+    24     -0.160295   5 H  s                51      0.146439  12 H  s         
+    52      0.145932  12 H  s                27     -0.139512   6 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.500516D-01
+ Vector   14  Occ=2.000000D+00  E=-3.500475D-01
               MO Center=  4.0D-01, -2.5D-01,  5.9D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.241114   1 C  px               37      0.209151   8 H  s         
-    27      0.189909   6 C  px               36      0.187558   8 H  s         
-     7      0.184728   1 C  px               12     -0.185434   2 C  px        
-    13     -0.173183   2 C  py               28      0.167737   6 C  py        
-    31      0.153966   6 C  px        
+     3      0.241124   1 C  px               37      0.209158   8 H  s         
+    27      0.189917   6 C  px               36      0.187564   8 H  s         
+     7      0.184736   1 C  px               12     -0.185443   2 C  px        
+    13     -0.173175   2 C  py               28      0.167735   6 C  py        
+    31      0.153970   6 C  px               43      0.142042  10 C  py        
 
- Vector   15  Occ=2.000000D+00  E=-3.262148D-01
-              MO Center=  3.8D-01,  1.3D-02, -4.0D-02, r^2= 3.0D+00
+ Vector   15  Occ=2.000000D+00  E=-3.262091D-01
+              MO Center=  3.8D-01,  1.2D-02, -4.0D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.268470   6 C  py               12      0.228343   2 C  px        
-    32      0.212430   6 C  py               16      0.173823   2 C  px        
-    50      0.167405  11 H  s                39     -0.159580   9 H  s         
+    28      0.268475   6 C  py               12      0.228347   2 C  px        
+    32      0.212437   6 C  py               16      0.173829   2 C  px        
+    50      0.167395  11 H  s                39     -0.159592   9 H  s         
+    42     -0.148001  10 C  px               49      0.147162  11 H  s         
+    27     -0.135723   6 C  px               13     -0.132547   2 C  py        
 
- Vector   16  Occ=2.000000D+00  E=-2.283400D-01
+ Vector   16  Occ=2.000000D+00  E=-2.283380D-01
               MO Center=  1.4D-01,  5.8D-01, -1.3D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.377002  10 C  pz               44      0.345072  10 C  pz        
-    18      0.308935   2 C  pz               14      0.283267   2 C  pz        
-    39      0.172675   9 H  s         
+    48      0.377013  10 C  pz               44      0.345080  10 C  pz        
+    18      0.308926   2 C  pz               14      0.283258   2 C  pz        
+    39      0.172674   9 H  s                29     -0.131234   6 C  pz        
+    33     -0.124659   6 C  pz               20      0.120047   3 H  s         
+    38      0.108292   9 H  s                24     -0.097421   5 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.946800D-02
+ Vector   17  Occ=0.000000D+00  E= 3.947325D-02
               MO Center= -3.0D-02,  4.9D-01, -1.1D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.660948   2 C  pz               48     -0.622688  10 C  pz        
-    20      0.411007   3 H  s                14      0.380369   2 C  pz        
-    39      0.325370   9 H  s                44     -0.317946  10 C  pz        
-    24     -0.164572   5 H  s                35     -0.164468   7 H  s         
-    45      0.158014  10 C  s         
+    18      0.660964   2 C  pz               48     -0.622688  10 C  pz        
+    20      0.411002   3 H  s                14      0.380372   2 C  pz        
+    39      0.325333   9 H  s                44     -0.317944  10 C  pz        
+    24     -0.164608   5 H  s                35     -0.164502   7 H  s         
+    45      0.157999  10 C  s                 9      0.148751   1 C  pz        
 
- Vector   18  Occ=0.000000D+00  E= 9.515102D-02
+ Vector   18  Occ=0.000000D+00  E= 9.515056D-02
               MO Center=  6.5D-01, -8.8D-01, -3.4D-01, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.224432   6 C  s                39     -1.072011   9 H  s         
-     6      0.703747   1 C  s                35     -0.695272   7 H  s         
-    24     -0.490802   5 H  s                20     -0.456585   3 H  s         
-    32     -0.428141   6 C  py               45      0.363662  10 C  s         
-    33     -0.360824   6 C  pz                8     -0.286793   1 C  py        
+    30      1.224427   6 C  s                39     -1.072049   9 H  s         
+     6      0.703723   1 C  s                35     -0.695248   7 H  s         
+    24     -0.490776   5 H  s                20     -0.456596   3 H  s         
+    32     -0.428142   6 C  py               45      0.363652  10 C  s         
+    33     -0.360839   6 C  pz                8     -0.286793   1 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.398931D-01
+ Vector   19  Occ=0.000000D+00  E= 1.398941D-01
               MO Center=  1.7D-01,  1.9D-01,  2.4D-03, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.072225   1 C  s                22     -0.990538   4 H  s         
-    37     -0.977195   8 H  s                52     -0.682677  12 H  s         
-    45      0.579356  10 C  s                31      0.536507   6 C  px        
-    47      0.518752  10 C  py               39      0.489586   9 H  s         
-    32      0.485809   6 C  py               50     -0.453133  11 H  s         
+     6      1.072226   1 C  s                22     -0.990541   4 H  s         
+    37     -0.977170   8 H  s                52     -0.682709  12 H  s         
+    45      0.579429  10 C  s                31      0.536506   6 C  px        
+    47      0.518766  10 C  py               39      0.489568   9 H  s         
+    32      0.485786   6 C  py               50     -0.453184  11 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.699077D-01
+ Vector   20  Occ=0.000000D+00  E= 1.699104D-01
               MO Center= -1.8D-02,  6.0D-01,  8.2D-02, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.993213  11 H  s                52     -0.855386  12 H  s         
-    46      0.809062  10 C  px               22      0.791786   4 H  s         
-     7      0.714944   1 C  px               37     -0.631184   8 H  s         
-    35      0.570672   7 H  s                31      0.438860   6 C  px        
-    33     -0.439245   6 C  pz               16      0.274705   2 C  px        
+    50      0.993211  11 H  s                52     -0.855442  12 H  s         
+    46      0.809097  10 C  px               22      0.791814   4 H  s         
+     7      0.714946   1 C  px               37     -0.631233   8 H  s         
+    35      0.570617   7 H  s                31      0.438883   6 C  px        
+    33     -0.439202   6 C  pz               16      0.274670   2 C  px        
 
- Vector   21  Occ=0.000000D+00  E= 1.737819D-01
+ Vector   21  Occ=0.000000D+00  E= 1.737828D-01
               MO Center= -3.5D-01, -1.0D+00,  3.0D-01, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.423517   5 H  s                 6     -1.066307   1 C  s         
-    39     -0.811115   9 H  s                 8      0.735233   1 C  py        
-    33     -0.681782   6 C  pz               30      0.643146   6 C  s         
-    35      0.536287   7 H  s                37     -0.531611   8 H  s         
-     9     -0.397692   1 C  pz               20      0.399036   3 H  s         
+    24      1.423548   5 H  s                 6     -1.066364   1 C  s         
+    39     -0.811077   9 H  s                 8      0.735240   1 C  py        
+    33     -0.681735   6 C  pz               30      0.643180   6 C  s         
+    35      0.536218   7 H  s                37     -0.531619   8 H  s         
+     9     -0.397697   1 C  pz               20      0.399065   3 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.831299D-01
-              MO Center= -4.2D-02, -7.6D-01,  6.5D-03, r^2= 5.6D+00
+ Vector   22  Occ=0.000000D+00  E= 1.831316D-01
+              MO Center= -4.1D-02, -7.6D-01,  6.5D-03, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.473327   1 C  s                35      1.158879   7 H  s         
-    20     -1.094451   3 H  s                30     -0.856914   6 C  s         
-    33     -0.730016   6 C  pz               22     -0.574409   4 H  s         
-    45     -0.516531  10 C  s                52      0.464955  12 H  s         
-    37      0.439350   8 H  s                 9     -0.433618   1 C  pz        
+     6      1.473302   1 C  s                35      1.158933   7 H  s         
+    20     -1.094402   3 H  s                30     -0.856832   6 C  s         
+    33     -0.730078   6 C  pz               22     -0.574400   4 H  s         
+    45     -0.516610  10 C  s                52      0.464959  12 H  s         
+    37      0.439249   8 H  s                 9     -0.433612   1 C  pz        
 
- Vector   23  Occ=0.000000D+00  E= 2.018828D-01
+ Vector   23  Occ=0.000000D+00  E= 2.018849D-01
               MO Center=  6.4D-01,  9.5D-01,  6.6D-02, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.748510  10 C  s                30     -1.285211   6 C  s         
-    52     -1.079785  12 H  s                50     -1.048899  11 H  s         
-    37      0.900450   8 H  s                35      0.614394   7 H  s         
-     6     -0.504191   1 C  s                17     -0.488886   2 C  py        
-    47      0.411008  10 C  py               33     -0.376226   6 C  pz        
+    45      1.748488  10 C  s                30     -1.285246   6 C  s         
+    52     -1.079755  12 H  s                50     -1.048888  11 H  s         
+    37      0.900514   8 H  s                35      0.614421   7 H  s         
+     6     -0.504144   1 C  s                17     -0.488866   2 C  py        
+    47      0.410981  10 C  py               33     -0.376252   6 C  pz        
 
- Vector   24  Occ=0.000000D+00  E= 2.099860D-01
+ Vector   24  Occ=0.000000D+00  E= 2.099894D-01
               MO Center= -9.1D-01, -9.1D-01, -1.3D-01, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.389764   3 H  s                 9      1.209053   1 C  pz        
-    24     -0.895812   5 H  s                22     -0.681028   4 H  s         
-    35      0.562332   7 H  s                15      0.527938   2 C  s         
-    39     -0.522825   9 H  s                30     -0.461798   6 C  s         
-    33     -0.442509   6 C  pz               45     -0.442383  10 C  s         
+    20      1.389791   3 H  s                 9      1.209056   1 C  pz        
+    24     -0.895788   5 H  s                22     -0.680988   4 H  s         
+    35      0.562348   7 H  s                15      0.527966   2 C  s         
+    39     -0.522862   9 H  s                30     -0.461779   6 C  s         
+    33     -0.442532   6 C  pz               45     -0.442390  10 C  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.381784D-01
+ Vector   25  Occ=0.000000D+00  E= 2.381806D-01
               MO Center= -2.0D-01,  2.7D-01,  1.9D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.063855   4 H  s                50     -0.965579  11 H  s         
-     8     -0.873812   1 C  py               37     -0.859927   8 H  s         
-    32      0.797028   6 C  py               24     -0.713117   5 H  s         
-    35      0.705967   7 H  s                52      0.669164  12 H  s         
-    46     -0.665115  10 C  px               30      0.626226   6 C  s         
+    22      1.063879   4 H  s                50     -0.965609  11 H  s         
+     8     -0.873797   1 C  py               37     -0.859940   8 H  s         
+    32      0.797016   6 C  py               24     -0.713075   5 H  s         
+    35      0.705939   7 H  s                52      0.669184  12 H  s         
+    46     -0.665140  10 C  px               30      0.626252   6 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.620196D-01
+ Vector   26  Occ=0.000000D+00  E= 2.620250D-01
               MO Center= -2.2D-01, -3.6D-01,  6.7D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.923932   2 C  s                 6     -1.150361   1 C  s         
-    31      1.070033   6 C  px                7     -1.059447   1 C  px        
-    30     -1.020246   6 C  s                45     -0.738629  10 C  s         
-    17     -0.709222   2 C  py                8     -0.595188   1 C  py        
-    50      0.392708  11 H  s                47      0.351463  10 C  py        
+    15      2.923964   2 C  s                 6     -1.150360   1 C  s         
+    31      1.070030   6 C  px                7     -1.059441   1 C  px        
+    30     -1.020265   6 C  s                45     -0.738632  10 C  s         
+    17     -0.709213   2 C  py                8     -0.595206   1 C  py        
+    50      0.392680  11 H  s                47      0.351483  10 C  py        
 
- Vector   27  Occ=0.000000D+00  E= 3.463631D-01
+ Vector   27  Occ=0.000000D+00  E= 3.463683D-01
               MO Center=  2.7D-01,  1.5D-01, -3.1D-02, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.423852   2 C  px               30     -1.507994   6 C  s         
-    46     -1.471256  10 C  px               52      1.150188  12 H  s         
-     6      1.131830   1 C  s                31      1.093997   6 C  px        
-    50     -1.069765  11 H  s                32     -0.989791   6 C  py        
-     7      0.933166   1 C  px                8      0.848809   1 C  py        
+    16      2.423874   2 C  px               30     -1.507972   6 C  s         
+    46     -1.471262  10 C  px               52      1.150189  12 H  s         
+     6      1.131865   1 C  s                31      1.093985   6 C  px        
+    50     -1.069780  11 H  s                32     -0.989792   6 C  py        
+     7      0.933194   1 C  px                8      0.848830   1 C  py        
 
- Vector   28  Occ=0.000000D+00  E= 4.301959D-01
+ Vector   28  Occ=0.000000D+00  E= 4.302004D-01
               MO Center=  1.1D-01,  1.1D+00, -1.2D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.093025   2 C  py               45     -2.941020  10 C  s         
-    47      2.806998  10 C  py               15      2.295810   2 C  s         
-    31     -0.956451   6 C  px                7      0.806614   1 C  px        
-    37      0.676189   8 H  s                22      0.563308   4 H  s         
-    52     -0.471031  12 H  s                30      0.463437   6 C  s         
+    17      3.093046   2 C  py               45     -2.941010  10 C  s         
+    47      2.807015  10 C  py               15      2.295775   2 C  s         
+    31     -0.956469   6 C  px                7      0.806637   1 C  px        
+    37      0.676194   8 H  s                22      0.563311   4 H  s         
+    52     -0.471031  12 H  s                30      0.463444   6 C  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.481338D-01
+ Vector   29  Occ=0.000000D+00  E= 6.481376D-01
               MO Center= -5.8D-02, -6.7D-01,  6.4D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.681916   6 C  px                8      0.557732   1 C  py        
-    27     -0.490786   6 C  px                7     -0.462617   1 C  px        
-     3      0.429633   1 C  px               15      0.370378   2 C  s         
-    21     -0.367140   4 H  s                36     -0.329358   8 H  s         
-     4     -0.318930   1 C  py               43      0.297096  10 C  py        
+    31      0.681901   6 C  px                8      0.557749   1 C  py        
+    27     -0.490777   6 C  px                7     -0.462584   1 C  px        
+     3      0.429622   1 C  px               15      0.370365   2 C  s         
+    21     -0.367141   4 H  s                36     -0.329363   8 H  s         
+     4     -0.318935   1 C  py               43      0.297104  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.825418D-01
+              MO Center= -6.4D-01, -1.6D-01, -1.2D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.775485   1 C  px               17      0.619441   2 C  py        
+     8      0.611492   1 C  py               46     -0.597340  10 C  px        
+     3     -0.515528   1 C  px               32     -0.517390   6 C  py        
+     4     -0.447723   1 C  py                6      0.392038   1 C  s         
+    15     -0.390374   2 C  s                 9     -0.374223   1 C  pz        
+
+ Vector   31  Occ=0.000000D+00  E= 7.231100D-01
+              MO Center= -4.6D-01,  2.0D-01,  1.4D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.702706   1 C  pz               44     -0.589194  10 C  pz        
+     7      0.556124   1 C  px               48      0.510936  10 C  pz        
+    14     -0.480236   2 C  pz               17      0.414527   2 C  py        
+     5     -0.398375   1 C  pz               19      0.360915   3 H  s         
+     3     -0.313516   1 C  px                8      0.309496   1 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.257483D-01
+              MO Center=  7.6D-01, -2.3D-01, -6.5D-02, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.937472   2 C  py               31     -0.924977   6 C  px        
+    32      0.632179   6 C  py               28     -0.574401   6 C  py        
+    45     -0.510680  10 C  s                27      0.502998   6 C  px        
+     7      0.485741   1 C  px               15     -0.484572   2 C  s         
+    43      0.449880  10 C  py               30      0.402604   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.731324D-01
+              MO Center=  4.9D-01, -7.1D-02, -9.2D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.102396   6 C  pz               17     -0.817179   2 C  py        
+    29     -0.641978   6 C  pz               48      0.627443  10 C  pz        
+     9     -0.492709   1 C  pz               44     -0.460339  10 C  pz        
+    18     -0.451026   2 C  pz               45      0.449445  10 C  s         
+    30     -0.440798   6 C  s                31      0.416464   6 C  px        
+
+ Vector   34  Occ=0.000000D+00  E= 8.038047D-01
+              MO Center=  2.1D-02,  1.2D-01,  3.6D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.305399   2 C  py               45     -0.920830  10 C  s         
+     8     -0.771086   1 C  py               44     -0.609994  10 C  pz        
+     9     -0.559556   1 C  pz               30      0.494944   6 C  s         
+    48      0.447628  10 C  pz                6      0.414894   1 C  s         
+    46      0.416069  10 C  px               32     -0.404292   6 C  py        
+
+ Vector   35  Occ=0.000000D+00  E= 8.341731D-01
+              MO Center=  6.8D-01, -3.0D-02,  2.0D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.691495   2 C  px               18      0.643615   2 C  pz        
+     9     -0.545791   1 C  pz               12     -0.541488   2 C  px        
+    33      0.539014   6 C  pz               31      0.513116   6 C  px        
+    48     -0.504863  10 C  pz               39      0.479286   9 H  s         
+    14     -0.460139   2 C  pz               34     -0.424650   7 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.605100D-01
+              MO Center= -7.7D-02,  1.2D+00,  1.6D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      0.692401  11 H  s                17     -0.610386   2 C  py        
+    16      0.597462   2 C  px               47     -0.572999  10 C  py        
+    51      0.563025  12 H  s                13      0.522527   2 C  py        
+    31      0.498162   6 C  px               18     -0.386367   2 C  pz        
+     9      0.373946   1 C  pz               30     -0.342310   6 C  s         
+
+ Vector   37  Occ=0.000000D+00  E= 8.690485D-01
+              MO Center= -2.9D-01,  5.2D-03,  1.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.994375   2 C  px                7      0.746836   1 C  px        
+    18     -0.697432   2 C  pz                8      0.563176   1 C  py        
+    12     -0.508971   2 C  px               31      0.501259   6 C  px        
+    14      0.485041   2 C  pz               39     -0.427762   9 H  s         
+    47      0.414798  10 C  py               51     -0.357301  12 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.238066D-01
+              MO Center= -7.2D-02, -4.2D-01, -9.2D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.327661   6 C  pz               17      1.203947   2 C  py        
+     9      1.174166   1 C  pz               18     -1.017741   2 C  pz        
+     8     -0.866274   1 C  py               45     -0.862765  10 C  s         
+    24     -0.717900   5 H  s                39      0.707499   9 H  s         
+    35     -0.673883   7 H  s                29     -0.615182   6 C  pz        
+
+ Vector   39  Occ=0.000000D+00  E= 9.824661D-01
+              MO Center=  8.0D-01, -9.6D-02, -1.2D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.481370   2 C  px               32     -1.343047   6 C  py        
+    37      1.104563   8 H  s                46     -0.985764  10 C  px        
+     6      0.893863   1 C  s                52      0.799495  12 H  s         
+     8      0.716024   1 C  py               31     -0.713941   6 C  px        
+    35     -0.711854   7 H  s                30     -0.567222   6 C  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.915134D-01
+              MO Center= -4.4D-01, -6.2D-01, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17     -1.100205   2 C  py                8      1.053956   1 C  py        
+    20      0.803987   3 H  s                45      0.787997  10 C  s         
+    22     -0.655449   4 H  s                 4     -0.600230   1 C  py        
+     7     -0.550776   1 C  px               19     -0.545686   3 H  s         
+    38     -0.518971   9 H  s                35      0.480970   7 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.025007D+00
+              MO Center=  2.3D-01, -6.9D-01,  1.5D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.775922   7 H  s                34     -0.707151   7 H  s         
+    18     -0.656070   2 C  pz               39     -0.657400   9 H  s         
+     8     -0.571541   1 C  py               22      0.568309   4 H  s         
+    20     -0.425025   3 H  s                23     -0.410289   5 H  s         
+    38      0.402211   9 H  s                32      0.397728   6 C  py        
+
+ Vector   42  Occ=0.000000D+00  E= 1.061019D+00
+              MO Center= -1.9D-01,  3.0D-01,  1.0D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.501456  10 C  px               52     -1.112036  12 H  s         
+    50      1.078734  11 H  s                24      0.957910   5 H  s         
+    42     -0.748488  10 C  px               35     -0.680183   7 H  s         
+    32     -0.570171   6 C  py                8      0.563125   1 C  py        
+    37      0.539496   8 H  s                20     -0.512082   3 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.078316D+00
+              MO Center= -1.9D-01, -2.9D-01, -4.2D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.029063   3 H  s                39     -0.834171   9 H  s         
+    19     -0.704461   3 H  s                52     -0.677809  12 H  s         
+    50      0.661743  11 H  s                46      0.630476  10 C  px        
+    24     -0.531443   5 H  s                38      0.515575   9 H  s         
+    36     -0.502719   8 H  s                 6     -0.493876   1 C  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.088072D+00
+              MO Center= -8.2D-01, -4.2D-01,  2.7D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.904137  10 C  px               21      0.848187   4 H  s         
+    22     -0.651391   4 H  s                23     -0.634424   5 H  s         
+    24      0.589528   5 H  s                32      0.533102   6 C  py        
+    31      0.487930   6 C  px               52      0.482274  12 H  s         
+    16     -0.471612   2 C  px               42      0.452902  10 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.126701D+00
+              MO Center= -6.8D-01, -6.7D-01,  3.0D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22     -1.135775   4 H  s                17      1.092959   2 C  py        
+    31     -1.009306   6 C  px                7     -0.769343   1 C  px        
+    45     -0.763612  10 C  s                 6      0.722574   1 C  s         
+    21      0.677646   4 H  s                34     -0.662761   7 H  s         
+     3      0.612875   1 C  px               35      0.586937   7 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.142436D+00
+              MO Center=  7.7D-01,  6.4D-01, -7.7D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.474720  10 C  py               17      1.383571   2 C  py        
+    50     -0.979105  11 H  s                37      0.964089   8 H  s         
+    31     -0.910121   6 C  px               52     -0.815219  12 H  s         
+    36     -0.669003   8 H  s                43     -0.643380  10 C  py        
+    32      0.550874   6 C  py               16     -0.500237   2 C  px        
+
+ Vector   47  Occ=0.000000D+00  E= 1.184196D+00
+              MO Center=  3.6D-01, -3.0D-01, -5.9D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.862198   2 C  py               45     -1.720595  10 C  s         
+    47      1.071467  10 C  py               30      0.921135   6 C  s         
+     7      0.876648   1 C  px               15      0.772845   2 C  s         
+    13     -0.689634   2 C  py               16      0.650803   2 C  px        
+     6      0.610775   1 C  s                36      0.541644   8 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.450154D+00
+              MO Center= -6.6D-02,  5.3D-01, -7.1D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      2.494984  10 C  s                41     -1.276343  10 C  s         
+    17     -1.083677   2 C  py               11     -0.897009   2 C  s         
+    15      0.779475   2 C  s                16     -0.752351   2 C  px        
+    52     -0.727021  12 H  s                30      0.646792   6 C  s         
+     2     -0.626397   1 C  s                50     -0.545074  11 H  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.491176D+00
+              MO Center=  2.3D-02,  8.0D-01, -9.1D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      3.953635   2 C  px               46     -2.761036  10 C  px        
+    30     -2.021765   6 C  s                 6      1.514479   1 C  s         
+    50     -0.885314  11 H  s                12     -0.766519   2 C  px        
+    51      0.705988  12 H  s                 8      0.692174   1 C  py        
+    45      0.685028  10 C  s                49     -0.657055  11 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.772095D+00
+              MO Center=  8.1D-02,  7.8D-02, -3.1D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.780317   1 C  s                45     -2.706265  10 C  s         
+    30      2.156323   6 C  s                17      1.522712   2 C  py        
+     2     -1.190402   1 C  s                26     -1.166114   6 C  s         
+    41      1.067854  10 C  s                47      0.967764  10 C  py        
+    16      0.524466   2 C  px               22     -0.502062   4 H  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.844292D+00
+              MO Center=  4.5D-01,  1.3D-01,  9.0D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.050281   2 C  s                30     -3.213412   6 C  s         
+    45     -3.109932  10 C  s                11     -1.645067   2 C  s         
+    16      1.128631   2 C  px               26      1.119494   6 C  s         
+    47      0.959370  10 C  py               32     -0.852158   6 C  py        
+    17      0.809698   2 C  py               41      0.747723  10 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.052336D+00
+              MO Center= -3.7D-01, -6.1D-01,  4.2D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.507141   1 C  s                30     -2.741404   6 C  s         
+    16      2.327636   2 C  px               15     -1.967142   2 C  s         
+     2     -1.616478   1 C  s                26      1.194259   6 C  s         
+     7      0.839221   1 C  px               45      0.830467  10 C  s         
+    11      0.755710   2 C  s                46     -0.583120  10 C  px        
 
 
  center of mass
  --------------
- x =   0.03026242 y =  -0.00771398 z =   0.02458906
+ x =   0.03026244 y =  -0.00771269 z =   0.02458326
 
  moments of inertia (a.u.)
  ------------------
-         192.649697692404          -8.209931244475          12.339310518729
-          -8.209931244475         212.441207915834          15.716878402876
-          12.339310518729          15.716878402876         375.099481510292
+         192.650068154731          -8.210145038044          12.338743176890
+          -8.210145038044         212.440516771149          15.716031567442
+          12.338743176890          15.716031567442         375.099638596400
 
      Multipole analysis of the density
      ---------------------------------
@@ -36335,19 +58065,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.047844     -0.386823     -0.386823      0.725802
-     1   0 1 0     -0.202195      0.571322      0.571322     -1.344840
-     1   0 0 1      0.021550     -0.294333     -0.294333      0.610216
+     1   1 0 0     -0.047852     -0.386827     -0.386827      0.725803
+     1   0 1 0     -0.202292      0.571257      0.571257     -1.344807
+     1   0 0 1      0.021594     -0.294237     -0.294237      0.610068
 
-     2   2 0 0    -19.004837    -74.005071    -74.005071    129.005305
-     2   1 1 0      0.395262     -2.782836     -2.782836      5.960934
-     2   1 0 1      0.140365      3.965451      3.965451     -7.790538
-     2   0 2 0    -19.987498    -66.879064    -66.879064    113.770631
-     2   0 1 1     -0.386222      4.682699      4.682699     -9.751620
-     2   0 0 2    -20.558221    -17.256832    -17.256832     13.955443
+     2   2 0 0    -19.005010    -74.004986    -74.004986    129.004963
+     2   1 1 0      0.395237     -2.782929     -2.782929      5.961095
+     2   1 0 1      0.140423      3.965300      3.965300     -7.790176
+     2   0 2 0    -19.987928    -66.879369    -66.879369    113.770810
+     2   0 1 1     -0.386224      4.682487      4.682487     -9.751198
+     2   0 0 2    -20.558293    -17.256829    -17.256829     13.955365
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -36368,28 +58159,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.403626  -1.296441   0.273082    0.001107  -0.003461  -0.005037
-   2 C       0.039690   0.176002   0.137562    0.014089  -0.021746  -0.021286
-   3 H      -2.794911  -2.304809  -1.493231   -0.002495   0.000146   0.002464
-   4 H      -3.966084  -0.018859   0.633590    0.006294  -0.002580  -0.000902
-   5 H      -2.338883  -2.709776   1.772278   -0.000152   0.002226  -0.003613
-   6 C       2.350741  -1.369386  -0.021342    0.003506  -0.002604   0.036569
-   7 H       2.474355  -2.783533   1.531323    0.004438   0.007914   0.027263
-   8 H       4.097055  -0.257688   0.003821    0.003548  -0.001979   0.000845
-   9 H       1.728292  -1.584328  -2.159866   -0.041824   0.043549  -0.029456
-  10 C       0.175315   2.644855  -0.261043    0.001893  -0.009932  -0.016075
-  11 H      -1.445430   3.825899   0.000782    0.009691  -0.008448   0.009205
-  12 H       1.998686   3.558078  -0.448037   -0.000095  -0.003086   0.000023
+   1 C      -2.403624  -1.296442   0.273067    0.001107  -0.003460  -0.005038
+   2 C       0.039684   0.176004   0.137526    0.014086  -0.021746  -0.021292
+   3 H      -2.794914  -2.304824  -1.493237   -0.002494   0.000145   0.002463
+   4 H      -3.966076  -0.018860   0.633585    0.006296  -0.002580  -0.000902
+   5 H      -2.338870  -2.709769   1.772282   -0.000152   0.002225  -0.003610
+   6 C       2.350739  -1.369391  -0.021343    0.003508  -0.002606   0.036564
+   7 H       2.474349  -2.783507   1.531359    0.004438   0.007914   0.027267
+   8 H       4.097048  -0.257690   0.003812    0.003547  -0.001979   0.000846
+   9 H       1.728281  -1.584331  -2.159860   -0.041826   0.043552  -0.029453
+  10 C       0.175321   2.644865  -0.261020    0.001895  -0.009921  -0.016070
+  11 H      -1.445427   3.825887   0.000775    0.009695  -0.008453   0.009203
+  12 H       1.998690   3.558070  -0.448026   -0.000099  -0.003090   0.000022
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     3
- neb: final energy  -156.32996624179765     
+ neb: final energy  -156.32996458378989     
  neb: running bead                     4
 
                                  NWChem DFT Module
@@ -36399,6 +58190,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -36415,9 +58216,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -36446,7 +58247,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -36458,331 +58259,582 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    241.1
-   Time prior to 1st pass:    241.1
+   Time after variat. SCF:     42.8
+   Time prior to 1st pass:     42.8
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 216038
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.953D+05 #integrals = 8.869D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1152097
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
- Grid integrated density:      32.000032611151
+ Grid integrated density:      32.000032616460
  Requested integration accuracy:   0.10E-05
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2641766931 -2.77D+02  7.64D-04  8.55D-04   241.7
- Grid integrated density:      32.000032617643
+ d= 0,ls=0.0,diis     1   -156.2641748594 -2.77D+02  7.64D-04  8.55D-04    42.8
+ Grid integrated density:      32.000032622639
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     2   -156.2643694041 -1.93D-04  1.76D-04  2.34D-05   242.0
- Grid integrated density:      32.000032616381
+ d= 0,ls=0.0,diis     2   -156.2643675178 -1.93D-04  1.78D-04  2.41D-05    42.9
+ Grid integrated density:      32.000032621892
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     3   -156.2643699147 -5.11D-07  8.89D-05  2.86D-05   242.3
- Grid integrated density:      32.000032616069
+ d= 0,ls=0.0,diis     3   -156.2643678651 -3.47D-07  9.14D-05  3.05D-05    42.9
+ Grid integrated density:      32.000032621145
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     4   -156.2643733867 -3.47D-06  2.95D-05  1.23D-06   242.6
- Grid integrated density:      32.000032619748
+ d= 0,ls=0.0,diis     4   -156.2643715744 -3.71D-06  2.99D-05  1.26D-06    42.9
+ Grid integrated density:      32.000032624939
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     5   -156.2643735343 -1.48D-07  9.28D-06  3.45D-07   242.9
- Grid integrated density:      32.000032618646
- Requested integration accuracy:   0.10E-05
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2643735786 -4.42D-08  2.44D-06  9.32D-09   243.2
- Grid integrated density:      32.000032618724
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     7   -156.2643735801 -1.55D-09  1.56D-06  1.30D-09   243.6
+ d= 0,ls=0.0,diis     5   -156.2643717256 -1.51D-07  9.42D-06  3.61D-07    43.0
 
 
-         Total DFT energy =     -156.264373580125
-      One electron energy =     -447.871980180507
-           Coulomb energy =      195.166806799573
-    Exchange-Corr. energy =      -24.561344823003
- Nuclear repulsion energy =      121.002144623813
+         Total DFT energy =     -156.264371725642
+      One electron energy =     -447.872395886405
+           Coulomb energy =      195.167051406305
+    Exchange-Corr. energy =      -24.561340793084
+ Nuclear repulsion energy =      121.002313547542
 
- Numeric. integr. density =       32.000032618724
+ Numeric. integr. density =       32.000032624939
 
-     Total iterative time =      2.5s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
+ Vector    1  Occ=2.000000D+00  E=-1.013671D+01
+              MO Center=  5.0D-02,  5.5D-02,  7.0D-02, r^2= 5.0D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.981213   2 C  s                11      0.112179   2 C  s         
+    15     -0.102684   2 C  s                25     -0.098027   6 C  s         
+    45      0.031946  10 C  s                30      0.025478   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.013443D+01
+              MO Center=  1.2D+00, -7.2D-01,  7.9D-02, r^2= 5.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.981092   6 C  s                26      0.109561   6 C  s         
+    10      0.098170   2 C  s                30     -0.081740   6 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011674D+01
+              MO Center= -1.3D+00, -7.1D-01,  1.5D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.986036   1 C  s                 2      0.112624   1 C  s         
+     6     -0.095238   1 C  s         
+
  Vector    4  Occ=2.000000D+00  E=-1.008207D+01
               MO Center=  1.1D-01,  1.4D+00, -2.2D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985489  10 C  s         
+    40      0.985489  10 C  s                41      0.107212  10 C  s         
+    45     -0.082772  10 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.291721D-01
+ Vector    5  Occ=2.000000D+00  E=-8.291775D-01
               MO Center=  1.6D-01, -5.9D-02, -2.4D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.392618   2 C  s                30      0.231503   6 C  s         
-     6      0.189940   1 C  s                10     -0.169502   2 C  s         
-    11      0.166677   2 C  s         
+    15      0.392624   2 C  s                30      0.231495   6 C  s         
+     6      0.189940   1 C  s                10     -0.169503   2 C  s         
+    11      0.166677   2 C  s                45      0.149928  10 C  s         
+    25     -0.108447   6 C  s                26      0.108193   6 C  s         
+    41      0.099558  10 C  s                40     -0.090400  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.992675D-01
+ Vector    6  Occ=2.000000D+00  E=-6.992705D-01
               MO Center= -6.4D-01, -5.5D-01,  1.1D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.559133   1 C  s                30     -0.286826   6 C  s         
-     1     -0.183488   1 C  s                 2      0.173735   1 C  s         
-    12     -0.154996   2 C  px        
+     6      0.559138   1 C  s                30     -0.286806   6 C  s         
+     1     -0.183490   1 C  s                 2      0.173736   1 C  s         
+    12     -0.154995   2 C  px               21      0.110095   4 H  s         
+    19      0.105979   3 H  s                23      0.105296   5 H  s         
+    25      0.097898   6 C  s                45     -0.097553  10 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.698543D-01
+ Vector    7  Occ=2.000000D+00  E=-6.698551D-01
               MO Center=  3.9D-01,  4.2D-01, -3.6D-03, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.415538  10 C  s                30      0.385637   6 C  s         
-    13     -0.206128   2 C  py               41     -0.171581  10 C  s         
-    40      0.165968  10 C  s         
+    45     -0.415529  10 C  s                30      0.385646   6 C  s         
+    13     -0.206133   2 C  py               41     -0.171581  10 C  s         
+    40      0.165967  10 C  s                25     -0.129024   6 C  s         
+    26      0.126744   6 C  s                49     -0.106103  11 H  s         
+    34      0.088931   7 H  s                51     -0.088996  12 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.252636D-01
+ Vector    8  Occ=2.000000D+00  E=-5.252632D-01
               MO Center=  4.2D-01,  1.5D-02,  8.2D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.465037   2 C  s                30     -0.286970   6 C  s         
-    45     -0.264376  10 C  s                27     -0.182869   6 C  px        
-     6     -0.177239   1 C  s                43     -0.154166  10 C  py        
+    15      0.465032   2 C  s                30     -0.286986   6 C  s         
+    45     -0.264368  10 C  s                27     -0.182864   6 C  px        
+     6     -0.177242   1 C  s                43     -0.154155  10 C  py        
+     3      0.138290   1 C  px               36     -0.126508   8 H  s         
+    10     -0.113848   2 C  s                34     -0.113904   7 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.706492D-01
+ Vector    9  Occ=2.000000D+00  E=-4.706524D-01
               MO Center=  1.3D-01, -2.7D-01,  5.4D-03, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29     -0.174798   6 C  pz               12      0.167405   2 C  px        
-    42      0.166400  10 C  px        
+    29     -0.174807   6 C  pz               12      0.167397   2 C  px        
+    42      0.166390  10 C  px               34     -0.148705   7 H  s         
+    28      0.144810   6 C  py                4     -0.139873   1 C  py        
+    16      0.137603   2 C  px               33     -0.135906   6 C  pz        
+     3     -0.127413   1 C  px               19      0.124121   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.487657D-01
+ Vector   10  Occ=2.000000D+00  E=-4.487651D-01
               MO Center=  5.5D-02,  2.0D-01,  5.5D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.223053  10 C  py               13      0.213560   2 C  py        
-    27      0.198096   6 C  px               45     -0.195438  10 C  s         
-    17      0.168487   2 C  py                4      0.162477   1 C  py        
+    43     -0.223059  10 C  py               13      0.213562   2 C  py        
+    27      0.198085   6 C  px               45     -0.195452  10 C  s         
+    17      0.168493   2 C  py                4      0.162462   1 C  py        
+     3     -0.145762   1 C  px               36      0.140434   8 H  s         
+    21      0.135094   4 H  s                31      0.126319   6 C  px        
 
- Vector   11  Occ=2.000000D+00  E=-4.286154D-01
+ Vector   11  Occ=2.000000D+00  E=-4.286196D-01
               MO Center= -5.0D-01, -1.9D-01,  2.1D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.264922   1 C  pz                9      0.202558   1 C  pz        
-    42      0.165672  10 C  px               23      0.160458   5 H  s         
+     5      0.264908   1 C  pz                9      0.202549   1 C  pz        
+    42      0.165687  10 C  px               23      0.160461   5 H  s         
+    24      0.136335   5 H  s                19     -0.127726   3 H  s         
+    49     -0.127643  11 H  s                12      0.123135   2 C  px        
+    14      0.123673   2 C  pz               20     -0.117774   3 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.882603D-01
+ Vector   12  Occ=2.000000D+00  E=-3.882657D-01
               MO Center= -3.7D-01, -2.5D-01, -8.0D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.207647   1 C  pz               43      0.186219  10 C  py        
-    29     -0.180627   6 C  pz               19     -0.174751   3 H  s         
-     9      0.168712   1 C  pz               20     -0.162565   3 H  s         
-    33     -0.162805   6 C  pz               13     -0.160690   2 C  py        
-     4      0.158286   1 C  py        
+     5      0.207666   1 C  pz               43      0.186207  10 C  py        
+    29     -0.180624   6 C  pz               19     -0.174763   3 H  s         
+     9      0.168726   1 C  pz               20     -0.162576   3 H  s         
+    33     -0.162805   6 C  pz               13     -0.160670   2 C  py        
+     4      0.158297   1 C  py               21      0.132540   4 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.725781D-01
+ Vector   13  Occ=2.000000D+00  E=-3.725776D-01
               MO Center= -3.2D-01, -1.2D-01,  1.8D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.234216   1 C  py               42      0.197474  10 C  px        
-     8      0.188637   1 C  py               21      0.178408   4 H  s         
-    22      0.164456   4 H  s                23     -0.164005   5 H  s         
-    27     -0.164496   6 C  px               24     -0.156668   5 H  s         
+     4      0.234219   1 C  py               42      0.197499  10 C  px        
+     8      0.188642   1 C  py               21      0.178389   4 H  s         
+    22      0.164433   4 H  s                23     -0.164014   5 H  s         
+    27     -0.164477   6 C  px               24     -0.156679   5 H  s         
+     3     -0.146555   1 C  px               51      0.138367  12 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.515916D-01
-              MO Center=  1.9D-01,  8.7D-03,  4.6D-02, r^2= 3.3D+00
+ Vector   14  Occ=2.000000D+00  E=-3.515933D-01
+              MO Center=  1.9D-01,  8.5D-03,  4.6D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.245760   1 C  px               12     -0.208382   2 C  px        
-     7      0.190557   1 C  px               37      0.181031   8 H  s         
-    27      0.178669   6 C  px               52      0.167242  12 H  s         
-    42      0.161140  10 C  px               36      0.154688   8 H  s         
+     3      0.245766   1 C  px               12     -0.208372   2 C  px        
+     7      0.190561   1 C  px               37      0.181052   8 H  s         
+    27      0.178681   6 C  px               52      0.167220  12 H  s         
+    42      0.161111  10 C  px               36      0.154711   8 H  s         
+    13     -0.148555   2 C  py               51      0.144547  12 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.292891D-01
+ Vector   15  Occ=2.000000D+00  E=-3.292872D-01
               MO Center=  3.4D-01, -1.7D-01, -6.0D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.256557   6 C  py               32      0.199790   6 C  py        
-    39     -0.195624   9 H  s                12      0.182732   2 C  px        
-    14      0.173775   2 C  pz               18      0.150447   2 C  pz        
+    28      0.256561   6 C  py               32      0.199801   6 C  py        
+    39     -0.195625   9 H  s                12      0.182749   2 C  px        
+    14      0.173773   2 C  pz               18      0.150444   2 C  pz        
+    35     -0.147244   7 H  s                16      0.137258   2 C  px        
+     5     -0.132412   1 C  pz               50      0.126290  11 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-1.999000D-01
+ Vector   16  Occ=2.000000D+00  E=-1.999026D-01
               MO Center=  3.5D-01,  4.5D-01, -2.3D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.394379  10 C  pz               44      0.341010  10 C  pz        
-    18      0.273246   2 C  pz               33     -0.236888   6 C  pz        
-    39      0.228707   9 H  s                14      0.219450   2 C  pz        
-    29     -0.186878   6 C  pz        
+    48      0.394375  10 C  pz               44      0.341010  10 C  pz        
+    18      0.273252   2 C  pz               33     -0.236883   6 C  pz        
+    39      0.228710   9 H  s                14      0.219453   2 C  pz        
+    29     -0.186874   6 C  pz               32     -0.145003   6 C  py        
+    28     -0.138698   6 C  py               30      0.111018   6 C  s         
 
- Vector   17  Occ=0.000000D+00  E= 2.697519D-02
+ Vector   17  Occ=0.000000D+00  E= 2.697059D-02
               MO Center=  7.8D-01, -6.8D-01, -7.4D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.104189   9 H  s                30     -0.706166   6 C  s         
-    33      0.459182   6 C  pz               20      0.315807   3 H  s         
-    35      0.306431   7 H  s                32      0.275999   6 C  py        
-     6     -0.266727   1 C  s                18      0.242971   2 C  pz        
-    29      0.224237   6 C  pz               38      0.217944   9 H  s         
+    39      1.104192   9 H  s                30     -0.706477   6 C  s         
+    33      0.459313   6 C  pz               20      0.315586   3 H  s         
+    35      0.306614   7 H  s                32      0.276088   6 C  py        
+     6     -0.266673   1 C  s                18      0.242535   2 C  pz        
+    29      0.224309   6 C  pz               38      0.217963   9 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 3.740609D-02
+ Vector   18  Occ=0.000000D+00  E= 3.740500D-02
               MO Center=  1.0D-01,  3.7D-01, -9.8D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.656339   2 C  pz               48     -0.579528  10 C  pz        
-    30      0.417879   6 C  s                14      0.362231   2 C  pz        
-    20      0.349113   3 H  s                44     -0.299300  10 C  pz        
-    35     -0.282950   7 H  s                45      0.274563  10 C  s         
-    33     -0.185003   6 C  pz               24     -0.183946   5 H  s         
+    18      0.656515   2 C  pz               48     -0.579608  10 C  pz        
+    30      0.417410   6 C  s                14      0.362317   2 C  pz        
+    20      0.349341   3 H  s                44     -0.299319  10 C  pz        
+    35     -0.282727   7 H  s                45      0.274459  10 C  s         
+    24     -0.183873   5 H  s                33     -0.184682   6 C  pz        
 
- Vector   19  Occ=0.000000D+00  E= 1.333216D-01
-              MO Center= -7.4D-02, -1.4D-03,  1.5D-01, r^2= 6.2D+00
+ Vector   19  Occ=0.000000D+00  E= 1.333223D-01
+              MO Center= -7.4D-02, -1.5D-03,  1.5D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.404030   1 C  s                22     -0.898399   4 H  s         
-    37     -0.888960   8 H  s                52     -0.686698  12 H  s         
-    24     -0.672547   5 H  s                30      0.624641   6 C  s         
-    45      0.596477  10 C  s                31      0.526577   6 C  px        
-    47      0.494429  10 C  py               20     -0.485123   3 H  s         
+     6      1.404084   1 C  s                22     -0.898400   4 H  s         
+    37     -0.888983   8 H  s                52     -0.686685  12 H  s         
+    24     -0.672592   5 H  s                30      0.624604   6 C  s         
+    45      0.596436  10 C  s                31      0.526595   6 C  px        
+    47      0.494401  10 C  py               20     -0.485152   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.621583D-01
+ Vector   20  Occ=0.000000D+00  E= 1.621566D-01
               MO Center=  5.2D-01, -8.7D-01,  4.6D-01, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.190380   7 H  s                24      0.906423   5 H  s         
-    37     -0.796226   8 H  s                33     -0.718484   6 C  pz        
-    32      0.701144   6 C  py                8      0.687588   1 C  py        
-    39     -0.417633   9 H  s                22     -0.349655   4 H  s         
-    52     -0.327518  12 H  s                 9     -0.276674   1 C  pz        
+    35      1.190244   7 H  s                24      0.906703   5 H  s         
+    37     -0.796203   8 H  s                33     -0.718450   6 C  pz        
+    32      0.701128   6 C  py                8      0.687707   1 C  py        
+    39     -0.417656   9 H  s                22     -0.349799   4 H  s         
+    52     -0.327340  12 H  s                 9     -0.276756   1 C  pz        
 
- Vector   21  Occ=0.000000D+00  E= 1.705731D-01
+ Vector   21  Occ=0.000000D+00  E= 1.705734D-01
               MO Center= -7.1D-01,  3.3D-01,  2.1D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.033498   4 H  s                50      0.905273  11 H  s         
-    24     -0.813389   5 H  s                 7      0.809086   1 C  px        
-    52     -0.789889  12 H  s                46      0.731898  10 C  px        
-     8     -0.478048   1 C  py               31      0.338273   6 C  px        
-    16      0.282254   2 C  px               37     -0.277209   8 H  s         
+    22      1.033446   4 H  s                50      0.905315  11 H  s         
+     7      0.809156   1 C  px               24     -0.813192   5 H  s         
+    52     -0.789907  12 H  s                46      0.731906  10 C  px        
+     8     -0.477890   1 C  py               31      0.338307   6 C  px        
+    16      0.282326   2 C  px               37     -0.277350   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.810758D-01
+ Vector   22  Occ=0.000000D+00  E= 1.810734D-01
               MO Center= -1.1D-01, -8.2D-01,  9.0D-02, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.705351   1 C  s                30     -1.110385   6 C  s         
-    20     -1.077428   3 H  s                35      0.967033   7 H  s         
-    24     -0.725172   5 H  s                37      0.688052   8 H  s         
-    33     -0.501830   6 C  pz               22     -0.492608   4 H  s         
-    45     -0.386591  10 C  s                52      0.383129  12 H  s         
+     6      1.705288   1 C  s                30     -1.110325   6 C  s         
+    20     -1.077489   3 H  s                35      0.967114   7 H  s         
+    24     -0.724979   5 H  s                37      0.688009   8 H  s         
+    33     -0.501906   6 C  pz               22     -0.492584   4 H  s         
+    45     -0.386572  10 C  s                52      0.383178  12 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.026426D-01
+ Vector   23  Occ=0.000000D+00  E= 2.026455D-01
               MO Center=  5.1D-01,  4.7D-01, -2.8D-02, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.434961   6 C  s                45     -1.439188  10 C  s         
-    52      0.945120  12 H  s                50      0.930771  11 H  s         
-    37     -0.896763   8 H  s                20     -0.709006   3 H  s         
-    35     -0.654562   7 H  s                15     -0.620781   2 C  s         
-     9     -0.491618   1 C  pz               17      0.493348   2 C  py        
+    30      1.435008   6 C  s                45     -1.438632  10 C  s         
+    52      0.944844  12 H  s                50      0.930448  11 H  s         
+    37     -0.896712   8 H  s                20     -0.709574   3 H  s         
+    35     -0.654658   7 H  s                15     -0.621082   2 C  s         
+     9     -0.492145   1 C  pz               17      0.493322   2 C  py        
 
- Vector   24  Occ=0.000000D+00  E= 2.096677D-01
+ Vector   24  Occ=0.000000D+00  E= 2.096688D-01
               MO Center= -9.8D-01, -2.6D-01, -1.2D-01, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.271815   3 H  s                45     -1.189573  10 C  s         
-     9      1.157473   1 C  pz               24     -0.836711   5 H  s         
-    22     -0.809177   4 H  s                52      0.635896  12 H  s         
-    50      0.630518  11 H  s                15      0.440805   2 C  s         
-    18     -0.405289   2 C  pz                5      0.306737   1 C  pz        
+    20      1.271427   3 H  s                45     -1.190322  10 C  s         
+     9      1.157224   1 C  pz               24     -0.836659   5 H  s         
+    22     -0.809100   4 H  s                52      0.636437  12 H  s         
+    50      0.630932  11 H  s                15      0.440515   2 C  s         
+    18     -0.405225   2 C  pz                5      0.306675   1 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.431479D-01
+ Vector   25  Occ=0.000000D+00  E= 2.431488D-01
               MO Center= -7.2D-02,  3.1D-01,  2.0D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50     -1.026936  11 H  s                22      0.949645   4 H  s         
-    37     -0.872851   8 H  s                 8     -0.856119   1 C  py        
-    32      0.788109   6 C  py               35      0.768050   7 H  s         
-    52      0.763412  12 H  s                46     -0.740103  10 C  px        
-    24     -0.730636   5 H  s                 6     -0.540751   1 C  s         
+    50     -1.026961  11 H  s                22      0.949702   4 H  s         
+    37     -0.872826   8 H  s                 8     -0.856186   1 C  py        
+    32      0.788076   6 C  py               35      0.768026   7 H  s         
+    52      0.763370  12 H  s                46     -0.740069  10 C  px        
+    24     -0.730524   5 H  s                 6     -0.540978   1 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.594627D-01
+ Vector   26  Occ=0.000000D+00  E= 2.594612D-01
               MO Center= -3.3D-01, -3.0D-01,  1.4D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.905188   2 C  s                 6     -1.205086   1 C  s         
-     7     -1.098328   1 C  px               31      0.988660   6 C  px        
-    30     -0.885140   6 C  s                45     -0.770929  10 C  s         
-    17     -0.674061   2 C  py               50      0.579989  11 H  s         
-     8     -0.572450   1 C  py               46      0.391650  10 C  px        
+    15      2.905116   2 C  s                 6     -1.204973   1 C  s         
+     7     -1.098303   1 C  px               31      0.988651   6 C  px        
+    30     -0.885212   6 C  s                45     -0.770999  10 C  s         
+    17     -0.674062   2 C  py               50      0.580156  11 H  s         
+     8     -0.572367   1 C  py               46      0.391708  10 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.531676D-01
+ Vector   27  Occ=0.000000D+00  E= 3.531682D-01
               MO Center=  4.0D-01,  9.1D-02, -4.6D-03, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.479585   2 C  px               30     -1.620707   6 C  s         
-    46     -1.399057  10 C  px               31      1.187466   6 C  px        
-    32     -1.127968   6 C  py               15      1.107610   2 C  s         
-    52      1.088876  12 H  s                 6      1.057322   1 C  s         
-    50     -0.995775  11 H  s                 7      0.881028   1 C  px        
+    16      2.479550   2 C  px               30     -1.620630   6 C  s         
+    46     -1.399139  10 C  px               31      1.187421   6 C  px        
+    32     -1.127916   6 C  py               15      1.107439   2 C  s         
+    52      1.088955  12 H  s                 6      1.057326   1 C  s         
+    50     -0.995875  11 H  s                 7      0.881031   1 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 4.235847D-01
+ Vector   28  Occ=0.000000D+00  E= 4.235910D-01
               MO Center=  1.5D-01,  1.0D+00, -1.7D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.026620   2 C  py               45     -2.814248  10 C  s         
-    47      2.650253  10 C  py               15      2.041897   2 C  s         
-    31     -1.086658   6 C  px                7      0.756088   1 C  px        
-    37      0.725523   8 H  s                18     -0.609013   2 C  pz        
-    30      0.591583   6 C  s                48     -0.560292  10 C  pz        
+    17      3.026650   2 C  py               45     -2.814320  10 C  s         
+    47      2.650336  10 C  py               15      2.042045   2 C  s         
+    31     -1.086595   6 C  px                7      0.756115   1 C  px        
+    37      0.725497   8 H  s                18     -0.608948   2 C  pz        
+    30      0.591514   6 C  s                48     -0.560222  10 C  pz        
 
- Vector   29  Occ=0.000000D+00  E= 6.469927D-01
+ Vector   29  Occ=0.000000D+00  E= 6.469932D-01
               MO Center= -1.2D-01, -5.9D-01,  9.6D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.615019   6 C  px                8      0.563249   1 C  py        
-    27     -0.494173   6 C  px                7     -0.427231   1 C  px        
-     3      0.401116   1 C  px               21     -0.376638   4 H  s         
-     4     -0.339049   1 C  py               43      0.329905  10 C  py        
-    23      0.303882   5 H  s                36     -0.298171   8 H  s         
+    31      0.614993   6 C  px                8      0.563275   1 C  py        
+    27     -0.494169   6 C  px                7     -0.427213   1 C  px        
+     3      0.401125   1 C  px               21     -0.376633   4 H  s         
+     4     -0.339055   1 C  py               43      0.329895  10 C  py        
+    23      0.303876   5 H  s                36     -0.298169   8 H  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.761257D-01
+              MO Center= -5.7D-01, -2.4D-01, -5.4D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.745933   1 C  px               46     -0.577405  10 C  px        
+    32     -0.565708   6 C  py                8      0.525400   1 C  py        
+     3     -0.519779   1 C  px               17      0.512964   2 C  py        
+     9     -0.492903   1 C  pz                4     -0.396205   1 C  py        
+    28      0.382644   6 C  py                6      0.376419   1 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.203514D-01
+              MO Center= -1.7D-01, -1.8D-01,  1.7D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.744096   1 C  px               17      0.644662   2 C  py        
+    15     -0.533617   2 C  s                 9      0.526109   1 C  pz        
+    31     -0.474553   6 C  px                3     -0.417347   1 C  px        
+    28     -0.405537   6 C  py                8      0.394066   1 C  py        
+    44     -0.395105  10 C  pz               14     -0.380060   2 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.383085D-01
+              MO Center=  3.2D-01, -3.3D-01,  4.8D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.729968   6 C  px                9      0.660026   1 C  pz        
+    32     -0.496656   6 C  py               17     -0.475430   2 C  py        
+    28      0.455296   6 C  py               27     -0.419637   6 C  px        
+    14     -0.397676   2 C  pz                5     -0.389609   1 C  pz        
+    45      0.321600  10 C  s                39      0.307266   9 H  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.849126D-01
+              MO Center=  5.4D-01,  1.4D-01, -5.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.878763   9 H  s                18      0.839548   2 C  pz        
+    17      0.783854   2 C  py               48     -0.681391  10 C  pz        
+    38     -0.662204   9 H  s                 8     -0.533764   1 C  py        
+    46      0.523135  10 C  px               14     -0.510758   2 C  pz        
+    44      0.431835  10 C  pz                9     -0.382762   1 C  pz        
+
+ Vector   34  Occ=0.000000D+00  E= 7.944897D-01
+              MO Center= -7.8D-02,  5.4D-01,  3.3D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.818777  10 C  pz               48     -0.746707  10 C  pz        
+     9      0.658829   1 C  pz               17     -0.551138   2 C  py        
+     8      0.508872   1 C  py               19      0.355093   3 H  s         
+    45      0.340634  10 C  s                33     -0.317934   6 C  pz        
+     5     -0.308334   1 C  pz               32      0.296869   6 C  py        
+
+ Vector   35  Occ=0.000000D+00  E= 8.011884D-01
+              MO Center=  9.4D-01, -3.1D-01,  1.3D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.230352   6 C  pz               17     -1.095083   2 C  py        
+    29     -0.818913   6 C  pz               45      0.788294  10 C  s         
+    31      0.636349   6 C  px               39      0.523148   9 H  s         
+    43     -0.446471  10 C  py                7     -0.398259   1 C  px        
+     8      0.368022   1 C  py               37     -0.317164   8 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.550486D-01
+              MO Center= -1.0D-01,  2.3D-01,  1.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.284243   2 C  px               31      0.801870   6 C  px        
+    12     -0.657413   2 C  px                7      0.624486   1 C  px        
+    49      0.503418  11 H  s                17     -0.497818   2 C  py        
+    30     -0.456256   6 C  s                 8      0.412852   1 C  py        
+    47     -0.351896  10 C  py               21      0.342475   4 H  s         
+
+ Vector   37  Occ=0.000000D+00  E= 8.677694D-01
+              MO Center=  5.7D-02,  7.0D-01, -2.1D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.804481   2 C  px               47      0.693237  10 C  py        
+    51     -0.590391  12 H  s                 7      0.548503   1 C  px        
+    13     -0.509126   2 C  py                8      0.483351   1 C  py        
+    43     -0.466213  10 C  py               12     -0.405100   2 C  px        
+    17      0.391072   2 C  py               49     -0.384958  11 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.087793D-01
+              MO Center= -1.7D-01, -4.6D-01, -2.9D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.174248   2 C  py                9      1.135815   1 C  pz        
+    18     -1.034180   2 C  pz               45     -0.873012  10 C  s         
+     8     -0.850095   1 C  py               33      0.838935   6 C  pz        
+    16     -0.824072   2 C  px               24     -0.711632   5 H  s         
+    30      0.691127   6 C  s                35     -0.666170   7 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.731498D-01
+              MO Center=  6.9D-01, -1.2D-01, -1.5D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.059766   6 C  py               17     -0.991427   2 C  py        
+    16     -0.954030   2 C  px               37     -0.952631   8 H  s         
+    45      0.841384  10 C  s                 6     -0.822670   1 C  s         
+    46      0.797503  10 C  px               52     -0.649432  12 H  s         
+    33     -0.601399   6 C  pz               39      0.602652   9 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.928500D-01
+              MO Center= -4.6D-01, -5.0D-01, -7.7D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.402141   1 C  py               22     -0.913327   4 H  s         
+    16      0.897781   2 C  px               20      0.804897   3 H  s         
+    30     -0.767301   6 C  s                32     -0.727488   6 C  py        
+     4     -0.643193   1 C  py               17     -0.606634   2 C  py        
+     7     -0.601405   1 C  px               37      0.489729   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.023086D+00
+              MO Center=  2.7D-01, -5.0D-01,  2.5D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.018890   7 H  s                32      0.771639   6 C  py        
+    18     -0.678213   2 C  pz               16     -0.668291   2 C  px        
+    34     -0.671250   7 H  s                46      0.625384  10 C  px        
+    20      0.575954   3 H  s                17     -0.528839   2 C  py        
+     6     -0.525543   1 C  s                 9      0.519223   1 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.060900D+00
+              MO Center= -5.9D-01, -2.7D-01,  1.0D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.273309  10 C  px               24      1.118897   5 H  s         
+    50      0.915778  11 H  s                52     -0.833238  12 H  s         
+    20     -0.773315   3 H  s                23     -0.615644   5 H  s         
+    42     -0.606845  10 C  px               35     -0.596043   7 H  s         
+     9     -0.572085   1 C  pz               19      0.553402   3 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.078172D+00
+              MO Center= -1.5D-01,  4.2D-01, -2.7D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.109351  10 C  px               52     -1.110640  12 H  s         
+    50      0.894698  11 H  s                20      0.853858   3 H  s         
+    42     -0.628033  10 C  px               19     -0.576774   3 H  s         
+    37      0.530160   8 H  s                51      0.510318  12 H  s         
+    39     -0.491363   9 H  s                23      0.391326   5 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.091809D+00
+              MO Center= -1.0D+00, -3.6D-01,  2.0D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      0.914317   4 H  s                46     -0.874006  10 C  px        
+    22     -0.751276   4 H  s                23     -0.593825   5 H  s         
+    32      0.554945   6 C  py               24      0.457805   5 H  s         
+     8     -0.412937   1 C  py               16     -0.413827   2 C  px        
+    31      0.412892   6 C  px               42      0.404348  10 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.131322D+00
+              MO Center= -9.6D-02, -8.1D-01,  3.1D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.316832   6 C  px               17     -1.083200   2 C  py        
+    22      0.865297   4 H  s                37     -0.812225   8 H  s         
+    16      0.798836   2 C  px                7      0.735357   1 C  px        
+    35     -0.733387   7 H  s                34      0.674385   7 H  s         
+    45      0.621777  10 C  s                 6     -0.537791   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.139489D+00
+              MO Center=  4.2D-01,  5.1D-01, -1.3D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.310974  10 C  py               50     -0.963399  11 H  s         
+    17      0.838944   2 C  py               52     -0.757581  12 H  s         
+    37      0.743693   8 H  s                32      0.726333   6 C  py        
+    36     -0.703285   8 H  s                22      0.668391   4 H  s         
+    43     -0.626733  10 C  py                7      0.506751   1 C  px        
+
+ Vector   47  Occ=0.000000D+00  E= 1.188823D+00
+              MO Center=  4.8D-01, -1.1D-01,  4.4D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.157787   2 C  py               45     -1.871008  10 C  s         
+    47      1.168627  10 C  py                6      0.913973   1 C  s         
+    15      0.906719   2 C  s                16      0.808928   2 C  px        
+    32     -0.774672   6 C  py               30      0.748097   6 C  s         
+    13     -0.725146   2 C  py                7      0.666202   1 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.468060D+00
+              MO Center= -1.3D-01,  4.1D-01, -1.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.704381   2 C  px               30     -1.750626   6 C  s         
+    46     -1.733249  10 C  px               45     -1.721372  10 C  s         
+    41      0.827463  10 C  s                52      0.812311  12 H  s         
+    17      0.743601   2 C  py               11      0.726387   2 C  s         
+     2      0.633418   1 C  s                 7      0.620661   1 C  px        
+
+ Vector   49  Occ=0.000000D+00  E= 1.505740D+00
+              MO Center=  8.8D-03,  8.7D-01, -1.4D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.775522   2 C  px               45      2.424721  10 C  s         
+    46     -1.932724  10 C  px                6      1.598803   1 C  s         
+    30     -1.484050   6 C  s                41     -1.174083  10 C  s         
+    17     -1.131994   2 C  py               50     -1.024791  11 H  s         
+    12     -0.524915   2 C  px               31      0.527427   6 C  px        
+
+ Vector   50  Occ=0.000000D+00  E= 1.722997D+00
+              MO Center=  7.9D-01, -3.2D-01,  1.6D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.647560   6 C  s                15     -2.004578   2 C  s         
+     6      1.763556   1 C  s                26     -1.701185   6 C  s         
+    45     -0.977003  10 C  s                17      0.965407   2 C  py        
+    32      0.756548   6 C  py                2     -0.686622   1 C  s         
+    37     -0.678416   8 H  s                41      0.567805  10 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.843561D+00
+              MO Center= -1.0D-01,  1.4D-01, -9.3D-03, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      3.433152   2 C  s                45     -3.436356  10 C  s         
+     6      2.744097   1 C  s                30     -2.232590   6 C  s         
+    16      2.027832   2 C  px               17      1.303911   2 C  py        
+    11     -1.218412   2 C  s                 2     -1.153152   1 C  s         
+    47      1.152755  10 C  py               41      1.025823  10 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.069518D+00
+              MO Center= -4.0D-01, -3.9D-01, -5.2D-02, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.099029   1 C  s                15     -3.734583   2 C  s         
+    45      1.624042  10 C  s                 2     -1.471156   1 C  s         
+    11      1.364833   2 C  s                16      1.289974   2 C  px        
+    30     -1.002873   6 C  s                 7      0.787025   1 C  px        
+    26      0.751745   6 C  s                47     -0.678372  10 C  py        
 
 
  center of mass
  --------------
- x =   0.05212278 y =  -0.04171087 z =   0.02949031
+ x =   0.05212282 y =  -0.04171197 z =   0.02947728
 
  moments of inertia (a.u.)
  ------------------
-         191.065067674166         -11.203535447744           7.087671034210
-         -11.203535447744         214.198851833855          25.954528982353
-           7.087671034210          25.954528982353         369.736993550209
+         191.065331166267         -11.203565057045           7.087634186226
+         -11.203565057045         214.197456931933          25.953218318392
+           7.087634186226          25.953218318392         369.737032807539
 
      Multipole analysis of the density
      ---------------------------------
@@ -36791,72 +58843,18 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.077245     -0.680256     -0.680256      1.283266
-     1   0 1 0     -0.263102      0.974349      0.974349     -2.211800
-     1   0 0 1      0.069925     -0.332639     -0.332639      0.735204
+     1   1 0 0     -0.077258     -0.680263     -0.680263      1.283267
+     1   0 1 0     -0.263008      0.974410      0.974410     -2.211828
+     1   0 0 1      0.070047     -0.332412     -0.332412      0.734872
 
-     2   2 0 0    -19.105860    -73.520131    -73.520131    127.934401
-     2   1 1 0      0.539369     -3.830262     -3.830262      8.199893
-     2   1 0 1      0.292572      2.431489      2.431489     -4.570405
-     2   0 2 0    -20.515531    -65.681377    -65.681377    110.847223
-     2   0 1 1     -0.550501      7.759463      7.759463    -16.069426
-     2   0 0 2    -20.579538    -18.251476    -18.251476     15.923415
+     2   2 0 0    -19.105739    -73.519786    -73.519786    127.933832
+     2   1 1 0      0.539295     -3.830345     -3.830345      8.199986
+     2   1 0 1      0.292749      2.431512      2.431512     -4.570275
+     2   0 2 0    -20.515308    -65.681371    -65.681371    110.847434
+     2   0 1 1     -0.550742      7.759039      7.759039    -16.068820
+     2   0 0 2    -20.579623    -18.251374    -18.251374     15.923125
 
 
- Parallel integral file used      23 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.379959  -1.345091   0.286950    0.001472  -0.004293  -0.005425
-   2 C       0.071529   0.119908   0.133355    0.024420  -0.035240  -0.025677
-   3 H      -2.822614  -2.267630  -1.506739   -0.001484   0.001272   0.003477
-   4 H      -3.913374  -0.065065   0.734769    0.006883  -0.003380  -0.001296
-   5 H      -2.301760  -2.817618   1.723347   -0.001015   0.002316  -0.004107
-   6 C       2.377645  -1.372695   0.149824    0.000103  -0.000165   0.054703
-   7 H       2.451918  -2.842089   1.652884    0.004659   0.008745   0.030157
-   8 H       4.122893  -0.272546   0.184646    0.003603  -0.002083   0.001043
-   9 H       1.439041  -1.078837  -2.288891   -0.055250   0.058145  -0.043066
-  10 C       0.204398   2.579515  -0.416872    0.003475  -0.012276  -0.022235
-  11 H      -1.379928   3.780392  -0.091263    0.012893  -0.009219   0.012175
-  12 H       2.045411   3.461768  -0.593090    0.000241  -0.003823   0.000251
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.02   |       0.09   |
-                 ----------------------------------------
-                 |  WALL  |       0.02   |       0.18   |
-                 ----------------------------------------
- neb: finished bead                     4
- neb: final energy  -156.26437358012487     
- neb: running bead                     5
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
             General Information
             -------------------
           SCF calculation type: DFT
@@ -36871,9 +58869,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -36902,7 +58900,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -36914,316 +58912,698 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.379956  -1.345091   0.286932    0.001471  -0.004294  -0.005428
+   2 C       0.071521   0.119915   0.133302    0.024415  -0.035229  -0.025688
+   3 H      -2.822615  -2.267644  -1.506745   -0.001482   0.001274   0.003479
+   4 H      -3.913362  -0.065065   0.734762    0.006884  -0.003380  -0.001295
+   5 H      -2.301744  -2.817611   1.723354   -0.001016   0.002314  -0.004103
+   6 C       2.377638  -1.372716   0.149798    0.000098  -0.000167   0.054682
+   7 H       2.451912  -2.842059   1.652936    0.004660   0.008743   0.030164
+   8 H       4.122886  -0.272543   0.184635    0.003607  -0.002080   0.001046
+   9 H       1.439020  -1.078823  -2.288860   -0.055246   0.058146  -0.043054
+  10 C       0.204410   2.579524  -0.416842    0.003478  -0.012277  -0.022228
+  11 H      -1.379920   3.780371  -0.091275    0.012896  -0.009223   0.012174
+  12 H       2.045412   3.461754  -0.593079    0.000237  -0.003826   0.000250
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ neb: finished bead                     4
+ neb: final energy  -156.26437172564169     
+ neb: running bead                     5
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    246.0
-   Time prior to 1st pass:    246.0
+   Time after variat. SCF:     43.2
+   Time prior to 1st pass:     43.2
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215795
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.959D+05 #integrals = 8.867D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =    920609
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.1991082126 -2.77D+02  4.64D-04  3.48D-04   246.7
- d= 0,ls=0.0,diis     2   -156.1991736792 -6.55D-05  1.57D-04  1.02D-05   247.0
- d= 0,ls=0.0,diis     3   -156.1991736500  2.92D-08  1.11D-04  1.52D-05   247.4
- d= 0,ls=0.0,diis     4   -156.1991752694 -1.62D-06  4.24D-05  6.12D-06   247.6
- d= 0,ls=0.0,diis     5   -156.1991761602 -8.91D-07  1.45D-05  1.08D-07   248.0
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.1991761775 -1.73D-08  5.32D-06  5.39D-08   248.3
- d= 0,ls=0.0,diis     7   -156.1991761862 -8.69D-09  5.10D-06  7.26D-09   248.6
+ d= 0,ls=0.0,diis     1   -156.1991100559 -2.77D+02  4.56D-04  3.51D-04    43.3
+ d= 0,ls=0.0,diis     2   -156.1991757735 -6.57D-05  1.36D-04  9.18D-06    43.3
+ d= 0,ls=0.0,diis     3   -156.1991769773 -1.20D-06  4.68D-05  7.81D-06    43.4
+ d= 0,ls=0.0,diis     4   -156.1991780374 -1.06D-06  3.35D-05  4.80D-07    43.4
+ d= 0,ls=0.0,diis     5   -156.1991780177  1.97D-08  1.33D-05  8.38D-07    43.4
+ d= 0,ls=0.0,diis     6   -156.1991781423 -1.25D-07  5.08D-06  1.87D-08    43.5
 
 
-         Total DFT energy =     -156.199176186228
-      One electron energy =     -447.160766031419
-           Coulomb energy =      194.788457375520
-    Exchange-Corr. energy =      -24.537867500667
- Nuclear repulsion energy =      120.710999970338
+         Total DFT energy =     -156.199178142321
+      One electron energy =     -447.161454046004
+           Coulomb energy =      194.788904653730
+    Exchange-Corr. energy =      -24.537886277793
+ Nuclear repulsion energy =      120.711257527746
 
- Numeric. integr. density =       31.999987428400
+ Numeric. integr. density =       31.999987423127
 
-     Total iterative time =      2.5s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.008131D+01
+ Vector    1  Occ=2.000000D+00  E=-1.016147D+01
+              MO Center=  7.2D-02,  8.8D-03,  3.1D-02, r^2= 2.9D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.986605   2 C  s                11      0.114920   2 C  s         
+    15     -0.108993   2 C  s                45      0.031263  10 C  s         
+    30      0.025843   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.012309D+01
+              MO Center= -1.2D+00, -7.3D-01,  1.5D-01, r^2= 3.8D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.985544   1 C  s                 2      0.112645   1 C  s         
+     6     -0.095353   1 C  s                25     -0.038715   6 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011765D+01
+              MO Center=  1.3D+00, -7.4D-01,  2.0D-01, r^2= 3.8D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.984981   6 C  s                26      0.107898   6 C  s         
+    30     -0.078287   6 C  s                 1      0.038226   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.008130D+01
               MO Center=  1.2D-01,  1.3D+00, -3.0D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985576  10 C  s         
+    40      0.985576  10 C  s                41      0.107405  10 C  s         
+    45     -0.081308  10 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.373159D-01
+ Vector    5  Occ=2.000000D+00  E=-8.373155D-01
               MO Center=  1.3D-01, -6.8D-02, -5.3D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.452434   2 C  s                 6      0.194978   1 C  s         
-    10     -0.176031   2 C  s                30      0.168973   6 C  s         
-    11      0.167810   2 C  s         
+    15      0.452427   2 C  s                 6      0.194970   1 C  s         
+    10     -0.176029   2 C  s                30      0.168996   6 C  s         
+    11      0.167806   2 C  s                45      0.134124  10 C  s         
+    26      0.101840   6 C  s                25     -0.097963   6 C  s         
+    41      0.095760  10 C  s                 2      0.090913   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.033542D-01
+ Vector    6  Occ=2.000000D+00  E=-7.033529D-01
               MO Center= -7.0D-01, -5.2D-01,  9.9D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.560902   1 C  s                30     -0.212482   6 C  s         
-     1     -0.185342   1 C  s                 2      0.176159   1 C  s         
-    12     -0.155485   2 C  px        
+     6      0.560899   1 C  s                30     -0.212519   6 C  s         
+     1     -0.185343   1 C  s                 2      0.176160   1 C  s         
+    12     -0.155486   2 C  px               45     -0.131514  10 C  s         
+    19      0.109813   3 H  s                21      0.110111   4 H  s         
+    23      0.107957   5 H  s                15     -0.085102   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.636277D-01
+ Vector    7  Occ=2.000000D+00  E=-6.636309D-01
               MO Center=  4.9D-01,  3.0D-01,  3.5D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.396689   6 C  s                45     -0.397410  10 C  s         
-    13     -0.202156   2 C  py               41     -0.160077  10 C  s         
-    40      0.156697  10 C  s         
+    30      0.396690   6 C  s                45     -0.397409  10 C  s         
+    13     -0.202156   2 C  py               41     -0.160083  10 C  s         
+    40      0.156703  10 C  s                25     -0.141781   6 C  s         
+    26      0.142413   6 C  s                49     -0.102858  11 H  s         
+    34      0.100095   7 H  s                12      0.088139   2 C  px        
 
- Vector    8  Occ=2.000000D+00  E=-5.313472D-01
+ Vector    8  Occ=2.000000D+00  E=-5.313533D-01
               MO Center=  4.3D-01,  3.4D-02,  7.6D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.477217   2 C  s                30     -0.316934   6 C  s         
-    45     -0.296600  10 C  s                 6     -0.170159   1 C  s         
-    27     -0.154939   6 C  px        
+    15      0.477197   2 C  s                30     -0.316933   6 C  s         
+    45     -0.296599  10 C  s                 6     -0.170149   1 C  s         
+    27     -0.154953   6 C  px               43     -0.141739  10 C  py        
+     3      0.129987   1 C  px               36     -0.119504   8 H  s         
+    34     -0.117864   7 H  s                49     -0.107119  11 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.748593D-01
+ Vector    9  Occ=2.000000D+00  E=-4.748601D-01
               MO Center= -4.0D-02, -2.5D-01, -1.8D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.176123   2 C  px               16     -0.162163   2 C  px        
-     3      0.160726   1 C  px               42     -0.157557  10 C  px        
+    12     -0.176122   2 C  px               16     -0.162160   2 C  px        
+     3      0.160737   1 C  px               42     -0.157559  10 C  px        
+     6     -0.140858   1 C  s                29      0.137056   6 C  pz        
+    14      0.136009   2 C  pz               28     -0.136525   6 C  py        
+     4      0.135276   1 C  py               19     -0.131372   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.487752D-01
-              MO Center= -1.7D-02,  6.2D-02,  8.9D-02, r^2= 3.5D+00
+ Vector   10  Occ=2.000000D+00  E=-4.487750D-01
+              MO Center= -1.7D-02,  6.3D-02,  8.9D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.202951   1 C  py               27      0.197240   6 C  px        
-    13      0.193408   2 C  py               43     -0.190730  10 C  py        
-    45     -0.190554  10 C  s                17      0.160106   2 C  py        
+     4      0.202946   1 C  py               27      0.197247   6 C  px        
+    13      0.193406   2 C  py               43     -0.190741  10 C  py        
+    45     -0.190565  10 C  s                17      0.160103   2 C  py        
+     8      0.145666   1 C  py               21      0.134049   4 H  s         
+    36      0.132543   8 H  s                51     -0.128438  12 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.329324D-01
+ Vector   11  Occ=2.000000D+00  E=-4.329317D-01
               MO Center= -6.1D-01, -4.0D-01,  3.9D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.291646   1 C  pz                9      0.224728   1 C  pz        
-    19     -0.160274   3 H  s         
+     5      0.291651   1 C  pz                9      0.224729   1 C  pz        
+    19     -0.160280   3 H  s                20     -0.144725   3 H  s         
+    23      0.134201   5 H  s                28      0.133861   6 C  py        
+    14      0.128155   2 C  pz               12      0.118049   2 C  px        
+    42      0.110681  10 C  px               24      0.107662   5 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.790023D-01
-              MO Center= -5.7D-01, -9.9D-02,  1.0D-01, r^2= 3.1D+00
+ Vector   12  Occ=2.000000D+00  E=-3.790032D-01
+              MO Center= -5.7D-01, -9.8D-02,  1.0D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.242565   1 C  py               13     -0.237521   2 C  py        
-    43      0.235543  10 C  py                8      0.198092   1 C  py        
-    21      0.189173   4 H  s                22      0.185670   4 H  s         
-    17     -0.164151   2 C  py        
+     4      0.242527   1 C  py               13     -0.237533   2 C  py        
+    43      0.235576  10 C  py                8      0.198060   1 C  py        
+    21      0.189145   4 H  s                22      0.185646   4 H  s         
+    17     -0.164159   2 C  py               47      0.133345  10 C  py        
+    27     -0.131830   6 C  px               24     -0.120245   5 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.719592D-01
+ Vector   13  Occ=2.000000D+00  E=-3.719637D-01
               MO Center=  4.1D-01,  1.5D-02,  1.2D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.221452  10 C  px               28     -0.169562   6 C  py        
-    36     -0.162904   8 H  s                46      0.158408  10 C  px        
-    34      0.155699   7 H  s                49     -0.151975  11 H  s         
+    42      0.221435  10 C  px               28     -0.169550   6 C  py        
+    36     -0.162922   8 H  s                46      0.158387  10 C  px        
+    34      0.155677   7 H  s                49     -0.151941  11 H  s         
+    27     -0.148495   6 C  px               37     -0.148030   8 H  s         
+    29      0.144591   6 C  pz               50     -0.142453  11 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.539011D-01
-              MO Center=  1.7D-01,  2.8D-02, -5.1D-04, r^2= 3.4D+00
+ Vector   14  Occ=2.000000D+00  E=-3.539029D-01
+              MO Center=  1.7D-01,  2.8D-02, -5.5D-04, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.200854   1 C  px               42      0.184807  10 C  px        
-    52      0.166788  12 H  s                 7      0.157643   1 C  px        
-    12     -0.156315   2 C  px               46      0.150626  10 C  px        
+     3      0.200801   1 C  px               42      0.184783  10 C  px        
+    52      0.166759  12 H  s                 7      0.157597   1 C  px        
+    12     -0.156229   2 C  px               46      0.150603  10 C  px        
+    39     -0.148693   9 H  s                51      0.148831  12 H  s         
+    37      0.145814   8 H  s                28      0.138755   6 C  py        
 
- Vector   15  Occ=2.000000D+00  E=-3.471309D-01
-              MO Center=  6.9D-02, -9.3D-02, -1.6D-01, r^2= 3.0D+00
+ Vector   15  Occ=2.000000D+00  E=-3.471269D-01
+              MO Center=  6.9D-02, -9.2D-02, -1.6D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.206306   2 C  px               39     -0.202806   9 H  s         
-    14      0.176435   2 C  pz               28      0.174550   6 C  py        
-     5     -0.165575   1 C  pz               20      0.159726   3 H  s         
-    18      0.156400   2 C  pz               27     -0.154479   6 C  px        
-    19      0.151964   3 H  s         
+    12      0.206364   2 C  px               39     -0.202745   9 H  s         
+    14      0.176389   2 C  pz               28      0.174496   6 C  py        
+     5     -0.165538   1 C  pz               20      0.159728   3 H  s         
+    18      0.156355   2 C  pz               27     -0.154536   6 C  px        
+    19      0.151957   3 H  s                16      0.141972   2 C  px        
 
- Vector   16  Occ=2.000000D+00  E=-1.599694D-01
+ Vector   16  Occ=2.000000D+00  E=-1.599725D-01
               MO Center=  6.1D-01,  3.2D-01, -2.2D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.450367  10 C  pz               33     -0.375963   6 C  pz        
-    44      0.344014  10 C  pz               29     -0.252525   6 C  pz        
-    32     -0.210545   6 C  py               28     -0.187614   6 C  py        
-    39      0.167807   9 H  s         
+    48      0.450338  10 C  pz               33     -0.375990   6 C  pz        
+    44      0.343995  10 C  pz               29     -0.252552   6 C  pz        
+    32     -0.210575   6 C  py               28     -0.187637   6 C  py        
+    39      0.167751   9 H  s                18      0.149957   2 C  pz        
+    30      0.127196   6 C  s                15     -0.099433   2 C  s         
 
- Vector   17  Occ=0.000000D+00  E=-3.680487D-02
+ Vector   17  Occ=0.000000D+00  E=-3.680146D-02
               MO Center=  7.4D-01, -3.3D-01, -7.0D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.883251   9 H  s                30     -0.430915   6 C  s         
-    33      0.409712   6 C  pz               29      0.269942   6 C  pz        
-    38      0.263754   9 H  s                45     -0.228331  10 C  s         
-    48      0.224670  10 C  pz               32      0.193722   6 C  py        
-    35      0.164047   7 H  s                44      0.160663  10 C  pz        
+    39      0.883149   9 H  s                30     -0.431006   6 C  s         
+    33      0.409687   6 C  pz               29      0.269935   6 C  pz        
+    38      0.263742   9 H  s                45     -0.228388  10 C  s         
+    48      0.224851  10 C  pz               32      0.193739   6 C  py        
+    35      0.164122   7 H  s                44      0.160765  10 C  pz        
 
- Vector   18  Occ=0.000000D+00  E= 3.062844D-02
+ Vector   18  Occ=0.000000D+00  E= 3.064415D-02
               MO Center=  7.5D-02,  1.5D-01, -3.3D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.766488   2 C  pz               39      0.552865   9 H  s         
-    48     -0.457736  10 C  pz               20      0.451632   3 H  s         
-    14      0.397816   2 C  pz               15     -0.332638   2 C  s         
-    45      0.240742  10 C  s                30      0.232482   6 C  s         
-    44     -0.226180  10 C  pz               17      0.170720   2 C  py        
+    18      0.766548   2 C  pz               39      0.553210   9 H  s         
+    48     -0.457707  10 C  pz               20      0.451713   3 H  s         
+    14      0.397816   2 C  pz               15     -0.332784   2 C  s         
+    45      0.240638  10 C  s                30      0.232382   6 C  s         
+    44     -0.226143  10 C  pz               17      0.170736   2 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.306986D-01
+ Vector   19  Occ=0.000000D+00  E= 1.306972D-01
               MO Center= -3.2D-01, -2.7D-01,  2.8D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.506358   1 C  s                24     -0.880967   5 H  s         
-    22     -0.861455   4 H  s                37     -0.710980   8 H  s         
-    30      0.645613   6 C  s                52     -0.630514  12 H  s         
-    45      0.559948  10 C  s                20     -0.534546   3 H  s         
-    35     -0.473324   7 H  s                31      0.468625   6 C  px        
+     6      1.506233   1 C  s                24     -0.880982   5 H  s         
+    22     -0.861363   4 H  s                37     -0.711093   8 H  s         
+    30      0.645737   6 C  s                52     -0.630483  12 H  s         
+    45      0.559887  10 C  s                20     -0.534452   3 H  s         
+    35     -0.473424   7 H  s                31      0.468684   6 C  px        
 
- Vector   20  Occ=0.000000D+00  E= 1.635641D-01
+ Vector   20  Occ=0.000000D+00  E= 1.635576D-01
               MO Center= -3.0D-01, -8.2D-01,  5.6D-01, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.089500   5 H  s                 8      0.939522   1 C  py        
-    22     -0.939457   4 H  s                35      0.927524   7 H  s         
-    37     -0.693840   8 H  s                32      0.631924   6 C  py        
-    33     -0.456667   6 C  pz                9     -0.283914   1 C  pz        
-     4      0.255063   1 C  py               47      0.242170  10 C  py        
+    24      1.089092   5 H  s                 8      0.939326   1 C  py        
+    22     -0.939003   4 H  s                35      0.927950   7 H  s         
+    37     -0.694188   8 H  s                32      0.632101   6 C  py        
+    33     -0.456874   6 C  pz                9     -0.283852   1 C  pz        
+     4      0.255015   1 C  py               47      0.242105  10 C  py        
 
  Vector   21  Occ=0.000000D+00  E= 1.686768D-01
               MO Center= -1.3D-01,  3.8D-01,  1.3D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.902237  11 H  s                 7      0.850485   1 C  px        
-    52     -0.848610  12 H  s                22      0.761824   4 H  s         
-    46      0.741305  10 C  px               37     -0.572533   8 H  s         
-    35      0.554772   7 H  s                24     -0.464284   5 H  s         
-    15     -0.416363   2 C  s                31      0.394208   6 C  px        
+    50      0.902315  11 H  s                 7      0.850590   1 C  px        
+    52     -0.848372  12 H  s                22      0.762397   4 H  s         
+    46      0.741215  10 C  px               37     -0.572086   8 H  s         
+    35      0.554406   7 H  s                24     -0.465000   5 H  s         
+    15     -0.416219   2 C  s                31      0.394103   6 C  px        
 
- Vector   22  Occ=0.000000D+00  E= 1.811661D-01
-              MO Center= -2.2D-01, -6.0D-01, -8.9D-02, r^2= 6.0D+00
+ Vector   22  Occ=0.000000D+00  E= 1.811632D-01
+              MO Center= -2.2D-01, -6.0D-01, -8.8D-02, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.792111   1 C  s                20     -1.186981   3 H  s         
-    30     -0.972983   6 C  s                35      0.799194   7 H  s         
-    37      0.666399   8 H  s                24     -0.578478   5 H  s         
-    45     -0.580685  10 C  s                15     -0.546344   2 C  s         
-    52      0.487170  12 H  s                22     -0.460889   4 H  s         
+     6      1.792166   1 C  s                20     -1.186664   3 H  s         
+    30     -0.973472   6 C  s                35      0.799353   7 H  s         
+    37      0.666766   8 H  s                24     -0.578791   5 H  s         
+    45     -0.580375  10 C  s                15     -0.546025   2 C  s         
+    52      0.487085  12 H  s                22     -0.461165   4 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.042463D-01
+ Vector   23  Occ=0.000000D+00  E= 2.042443D-01
               MO Center= -1.7D-01, -7.4D-01,  5.0D-02, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.478040   6 C  s                20     -1.172990   3 H  s         
-     9     -1.021520   1 C  pz               37     -0.787013   8 H  s         
-    35     -0.781789   7 H  s                15     -0.774684   2 C  s         
-    24      0.690734   5 H  s                22      0.627158   4 H  s         
-    45     -0.390543  10 C  s                50      0.349570  11 H  s         
+    30      1.478300   6 C  s                20     -1.172850   3 H  s         
+     9     -1.021147   1 C  pz               37     -0.787121   8 H  s         
+    35     -0.781813   7 H  s                15     -0.774994   2 C  s         
+    24      0.690197   5 H  s                22      0.626479   4 H  s         
+    45     -0.392207  10 C  s                50      0.350650  11 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.097205D-01
-              MO Center= -7.6D-02,  8.0D-01, -4.0D-02, r^2= 5.7D+00
+ Vector   24  Occ=0.000000D+00  E= 2.097247D-01
+              MO Center= -7.8D-02,  8.0D-01, -4.0D-02, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.815427  10 C  s                50     -1.063368  11 H  s         
-    52     -1.042161  12 H  s                30     -0.833221   6 C  s         
-    20     -0.705012   3 H  s                 9     -0.670250   1 C  pz        
-    22      0.609856   4 H  s                37      0.524188   8 H  s         
-    24      0.464206   5 H  s                35      0.439630   7 H  s         
+    45      1.815212  10 C  s                50     -1.063118  11 H  s         
+    52     -1.042044  12 H  s                30     -0.831911   6 C  s         
+    20     -0.705910   3 H  s                 9     -0.671018   1 C  pz        
+    22      0.610384   4 H  s                37      0.523458   8 H  s         
+    24      0.464708   5 H  s                35      0.438889   7 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.498095D-01
+ Vector   25  Occ=0.000000D+00  E= 2.498047D-01
               MO Center=  3.0D-01, -1.1D-01,  2.7D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.453896   2 C  s                35      1.012885   7 H  s         
-    37     -1.006887   8 H  s                 8     -0.899059   1 C  py        
-     6     -0.769207   1 C  s                52      0.748646  12 H  s         
-    22      0.725012   4 H  s                32      0.699622   6 C  py        
-    31      0.656994   6 C  px               50     -0.570736  11 H  s         
+    15      1.453237   2 C  s                35      1.012697   7 H  s         
+    37     -1.006860   8 H  s                 8     -0.899053   1 C  py        
+     6     -0.769050   1 C  s                52      0.748962  12 H  s         
+    22      0.725119   4 H  s                32      0.699627   6 C  py        
+    31      0.656796   6 C  px               50     -0.571051  11 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.535755D-01
+ Vector   26  Occ=0.000000D+00  E= 2.535791D-01
               MO Center= -3.0D-01,  1.9D-01,  1.4D-01, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.417700   2 C  s                50      1.082482  11 H  s         
-     7     -1.030448   1 C  px                6     -0.920327   1 C  s         
-    30     -0.853117   6 C  s                46      0.838789  10 C  px        
-    45     -0.719737  10 C  s                31      0.630606   6 C  px        
-    52     -0.581479  12 H  s                24      0.528083   5 H  s         
+    15      2.418126   2 C  s                50      1.082375  11 H  s         
+     7     -1.030492   1 C  px                6     -0.920412   1 C  s         
+    30     -0.853245   6 C  s                46      0.838594  10 C  px        
+    45     -0.719963  10 C  s                31      0.630876   6 C  px        
+    52     -0.581190  12 H  s                24      0.527939   5 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.615472D-01
+ Vector   27  Occ=0.000000D+00  E= 3.615483D-01
               MO Center=  4.9D-01,  3.1D-02,  5.3D-02, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.445296   2 C  px               15      1.670188   2 C  s         
-    30     -1.596581   6 C  s                32     -1.321821   6 C  py        
-    46     -1.215065  10 C  px               31      1.070527   6 C  px        
-    45     -0.977593  10 C  s                 6      0.954270   1 C  s         
-     7      0.905692   1 C  px               47      0.905610  10 C  py        
+    16      2.445387   2 C  px               15      1.669841   2 C  s         
+    30     -1.596584   6 C  s                32     -1.321734   6 C  py        
+    46     -1.215245  10 C  px               31      1.070610   6 C  px        
+    45     -0.977282  10 C  s                 6      0.954295   1 C  s         
+     7      0.905681   1 C  px               47      0.905344  10 C  py        
 
- Vector   28  Occ=0.000000D+00  E= 4.146783D-01
+ Vector   28  Occ=0.000000D+00  E= 4.146888D-01
               MO Center=  2.8D-01,  7.1D-01, -1.4D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.811754   2 C  py               45     -2.289325  10 C  s         
-    47      2.289493  10 C  py               31     -1.438335   6 C  px        
-    15      1.204536   2 C  s                30      0.976699   6 C  s         
-    37      0.815335   8 H  s                18     -0.714105   2 C  pz        
-    16     -0.651518   2 C  px                7      0.636313   1 C  px        
+    17      2.811911   2 C  py               45     -2.289604  10 C  s         
+    47      2.289772  10 C  py               31     -1.438096   6 C  px        
+    15      1.205071   2 C  s                30      0.976447   6 C  s         
+    37      0.815268   8 H  s                18     -0.714050   2 C  pz        
+    16     -0.651165   2 C  px                7      0.636413   1 C  px        
 
- Vector   29  Occ=0.000000D+00  E= 6.472326D-01
+ Vector   29  Occ=0.000000D+00  E= 6.472319D-01
               MO Center= -2.5D-01, -4.6D-01,  9.7D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.583269   1 C  py               31      0.519210   6 C  px        
-    27     -0.460768   6 C  px                7     -0.442742   1 C  px        
-    21     -0.387197   4 H  s                 4     -0.382789   1 C  py        
-    43      0.362972  10 C  py                3      0.355004   1 C  px        
-    23      0.336452   5 H  s                47     -0.316683  10 C  py        
+     8      0.583237   1 C  py               31      0.519256   6 C  px        
+    27     -0.460801   6 C  px                7     -0.442738   1 C  px        
+    21     -0.387193   4 H  s                 4     -0.382771   1 C  py        
+    43      0.362947  10 C  py                3      0.355030   1 C  px        
+    23      0.336435   5 H  s                47     -0.316629  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.706363D-01
+              MO Center= -4.5D-01, -3.0D-01, -7.8D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.719437   1 C  px               32     -0.646048   6 C  py        
+    46     -0.612088  10 C  px                9     -0.605483   1 C  pz        
+     3     -0.510514   1 C  px                8      0.423964   1 C  py        
+    28      0.400249   6 C  py               39      0.393770   9 H  s         
+    16      0.390874   2 C  px               42      0.362936  10 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.089770D-01
+              MO Center= -4.7D-01, -3.4D-01,  1.7D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.814456   1 C  px               15     -0.651774   2 C  s         
+     8      0.583144   1 C  py                9      0.561926   1 C  pz        
+     3     -0.494071   1 C  px               31     -0.439820   6 C  px        
+    17      0.391139   2 C  py               19      0.369663   3 H  s         
+     4     -0.367211   1 C  py               44     -0.340016  10 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.403960D-01
+              MO Center=  3.5D-01, -2.3D-01,  1.2D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.846644   9 H  s                31      0.737489   6 C  px        
+    18      0.550577   2 C  pz               14     -0.535693   2 C  pz        
+     9      0.512428   1 C  pz               27     -0.415055   6 C  px        
+    47      0.416447  10 C  py               15      0.404755   2 C  s         
+    43     -0.359216  10 C  py               38     -0.348228   9 H  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.729328D-01
+              MO Center=  6.4D-01, -3.1D-01, -1.9D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -0.742690   9 H  s                 9      0.705920   1 C  pz        
+    33     -0.692811   6 C  pz               29      0.619302   6 C  pz        
+    38      0.449290   9 H  s                32     -0.412118   6 C  py        
+    28      0.408514   6 C  py               18     -0.374837   2 C  pz        
+    51      0.328846  12 H  s                19      0.301370   3 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 7.928070D-01
+              MO Center=  2.6D-01,  4.8D-01, -1.4D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.799254  10 C  pz               48     -0.678957  10 C  pz        
+    17     -0.584555   2 C  py                9      0.525625   1 C  pz        
+     8      0.412902   1 C  py               33      0.348549   6 C  pz        
+    29     -0.334714   6 C  pz               36      0.292639   8 H  s         
+    45      0.290520  10 C  s                 7     -0.265665   1 C  px        
+
+ Vector   35  Occ=0.000000D+00  E= 8.020363D-01
+              MO Center=  6.3D-01,  3.3D-01, -2.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.854237   6 C  pz               18      0.835286   2 C  pz        
+    48     -0.833791  10 C  pz               17      0.708848   2 C  py        
+    44      0.567699  10 C  pz               29      0.545601   6 C  pz        
+    14     -0.442864   2 C  pz               15     -0.431780   2 C  s         
+    43      0.349413  10 C  py               47     -0.350910  10 C  py        
+
+ Vector   36  Occ=0.000000D+00  E= 8.406671D-01
+              MO Center=  3.4D-01,  3.1D-01,  1.8D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.021643   2 C  px               31      0.778530   6 C  px        
+    17     -0.656284   2 C  py               47     -0.629170  10 C  py        
+    12     -0.541114   2 C  px               49      0.511434  11 H  s         
+    13      0.436267   2 C  py               33      0.433175   6 C  pz        
+    34     -0.386757   7 H  s                 7      0.381971   1 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.561635D-01
+              MO Center= -1.7D-01,  2.1D-01,  1.0D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.047180   2 C  px               47      0.769403  10 C  py        
+     7      0.747931   1 C  px               18     -0.594780   2 C  pz        
+    17      0.566348   2 C  py                8      0.538982   1 C  py        
+    12     -0.533976   2 C  px               13     -0.440972   2 C  py        
+    43     -0.436820  10 C  py               51     -0.425799  12 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.236053D-01
+              MO Center= -1.1D-01, -3.8D-01, -9.7D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.113939   2 C  px               17     -0.987283   2 C  py        
+     9     -0.926259   1 C  pz                8      0.904174   1 C  py        
+    45      0.813040  10 C  s                30     -0.796555   6 C  s         
+    24      0.736779   5 H  s                18      0.689002   2 C  pz        
+    39     -0.640976   9 H  s                46     -0.640539  10 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 9.547158D-01
+              MO Center= -2.2D-01, -2.0D-01, -1.4D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.673860   2 C  py                8     -1.284892   1 C  py        
+    45     -1.114944  10 C  s                22      0.813149   4 H  s         
+    30      0.765122   6 C  s                 7      0.709261   1 C  px        
+    24     -0.615731   5 H  s                 4      0.598067   1 C  py        
+    39     -0.577746   9 H  s                18     -0.546419   2 C  pz        
+
+ Vector   40  Occ=0.000000D+00  E= 1.002214D+00
+              MO Center=  2.2D-01, -2.3D-01, -8.4D-03, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.151960   2 C  px               32     -1.067525   6 C  py        
+    37      0.938834   8 H  s                20      0.813121   3 H  s         
+     8      0.780868   1 C  py                9      0.752462   1 C  pz        
+    35     -0.756081   7 H  s                46     -0.749115  10 C  px        
+    52      0.709656  12 H  s                 6      0.701673   1 C  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.041471D+00
+              MO Center= -1.1D-01, -5.7D-01, -5.4D-02, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.040292   6 C  py               20      0.991975   3 H  s         
+    35      0.977717   7 H  s                16     -0.854977   2 C  px        
+    46      0.777061  10 C  px                6     -0.703651   1 C  s         
+     9      0.661797   1 C  pz               19     -0.648631   3 H  s         
+    50      0.591264  11 H  s                37     -0.582630   8 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.066737D+00
+              MO Center= -3.6D-01, -3.2D-02,  2.0D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.447955  10 C  px               24      1.074094   5 H  s         
+    50      1.057566  11 H  s                52     -0.876970  12 H  s         
+    23     -0.655387   5 H  s                42     -0.649926  10 C  px        
+    35     -0.641490   7 H  s                16     -0.539554   2 C  px        
+     8      0.535645   1 C  py               37      0.501413   8 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.082006D+00
+              MO Center= -3.3D-01,  4.5D-02, -3.4D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.897411  12 H  s                46      0.855188  10 C  px        
+    50      0.720281  11 H  s                20      0.691409   3 H  s         
+    32     -0.614050   6 C  py               22     -0.600695   4 H  s         
+    23      0.567181   5 H  s                37      0.548772   8 H  s         
+    31     -0.523073   6 C  px               42     -0.521652  10 C  px        
+
+ Vector   44  Occ=0.000000D+00  E= 1.091216D+00
+              MO Center= -1.2D+00, -2.4D-01,  1.9D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.974369  10 C  px               21      0.962681   4 H  s         
+    22     -0.835828   4 H  s                17      0.597947   2 C  py        
+    23     -0.544844   5 H  s                52      0.436266  12 H  s         
+    45     -0.424921  10 C  s                 8     -0.419658   1 C  py        
+    32      0.419660   6 C  py               42      0.409086  10 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.132998D+00
+              MO Center=  1.3D+00,  3.3D-01,  2.7D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.224094  10 C  py               17      1.106752   2 C  py        
+    37      1.041545   8 H  s                31     -1.018450   6 C  px        
+    16     -0.961414   2 C  px               36     -0.821059   8 H  s         
+    32      0.811544   6 C  py               52     -0.809099  12 H  s         
+    35      0.698381   7 H  s                50     -0.686058  11 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.142743D+00
+              MO Center= -4.4D-01, -3.1D-01,  1.9D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.999448   2 C  px                7      0.931166   1 C  px        
+    22      0.842428   4 H  s                47      0.725494  10 C  py        
+    24      0.712822   5 H  s                31      0.659763   6 C  px        
+    50     -0.602984  11 H  s                 9     -0.581312   1 C  pz        
+    35     -0.515773   7 H  s                17      0.513055   2 C  py        
+
+ Vector   47  Occ=0.000000D+00  E= 1.217172D+00
+              MO Center=  4.0D-01, -2.2D-01,  3.0D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.218842   2 C  py               45     -1.839647  10 C  s         
+    31     -1.150878   6 C  px               30      1.042630   6 C  s         
+    47      1.010231  10 C  py               32     -0.904382   6 C  py        
+    46      0.814553  10 C  px               18     -0.791389   2 C  pz        
+    13     -0.680101   2 C  py               34     -0.656231   7 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.474320D+00
+              MO Center= -7.3D-02,  2.8D-01, -2.2D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      3.535830   2 C  px               46     -2.008382  10 C  px        
+    30     -1.770298   6 C  s                 6      1.365055   1 C  s         
+    32     -0.905834   6 C  py               45     -0.841079  10 C  s         
+    17      0.834514   2 C  py               12     -0.686377   2 C  px        
+     8      0.676396   1 C  py                7      0.665145   1 C  px        
+
+ Vector   49  Occ=0.000000D+00  E= 1.512502D+00
+              MO Center=  1.9D-01,  4.7D-01, -1.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      2.393144  10 C  s                 6      1.607950   1 C  s         
+    41     -1.293221  10 C  s                16      1.074460   2 C  px        
+    26     -0.871084   6 C  s                50     -0.759408  11 H  s         
+    30      0.695249   6 C  s                17     -0.666747   2 C  py        
+    46     -0.669295  10 C  px                2     -0.647422   1 C  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.660313D+00
+              MO Center=  8.9D-01, -1.1D-02,  1.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.681990   6 C  s                45     -2.505330  10 C  s         
+    26     -1.598914   6 C  s                17      1.550849   2 C  py        
+    41      1.087096  10 C  s                16     -0.935117   2 C  px        
+    15     -0.742227   2 C  s                31     -0.675885   6 C  px        
+    37     -0.579653   8 H  s                47      0.573192  10 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.875868D+00
+              MO Center= -4.2D-01, -2.3D-01,  1.9D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.112492   1 C  s                45     -2.722228  10 C  s         
+    16      2.640753   2 C  px               30     -2.468014   6 C  s         
+    15      2.126574   2 C  s                 2     -1.585834   1 C  s         
+    17      1.334575   2 C  py               47      0.936689  10 C  py        
+    41      0.800555  10 C  s                46     -0.788579  10 C  px        
+
+ Vector   52  Occ=0.000000D+00  E= 2.114095D+00
+              MO Center= -2.1D-01, -1.9D-01, -1.4D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.219964   2 C  s                 6     -3.076985   1 C  s         
+    45     -2.078511  10 C  s                11     -1.858983   2 C  s         
+    30     -1.163042   6 C  s                 2      1.127201   1 C  s         
+    47      0.788543  10 C  py                7     -0.650944   1 C  px        
+    38     -0.548016   9 H  s                18     -0.543026   2 C  pz        
 
 
  center of mass
  --------------
- x =   0.08337615 y =  -0.08374776 z =   0.02976450
+ x =   0.08337999 y =  -0.08375282 z =   0.02974059
 
  moments of inertia (a.u.)
  ------------------
-         192.827809800824         -12.878208028492          -0.234894299733
-         -12.878208028492         219.405903133683          36.861890332755
-          -0.234894299733          36.861890332755         367.780505993877
+         192.827488211504         -12.878029636542          -0.234461869278
+         -12.878029636542         219.404032431708          36.860040131859
+          -0.234461869278          36.860040131859         367.780791437989
 
      Multipole analysis of the density
      ---------------------------------
@@ -37232,72 +59612,18 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.245186     -1.162724     -1.162724      2.080263
-     1   0 1 0     -0.302614      1.490587      1.490587     -3.283788
-     1   0 0 1     -0.005952     -0.374074     -0.374074      0.742196
+     1   1 0 0     -0.245602     -1.162981     -1.162981      2.080361
+     1   0 1 0     -0.301921      1.490998      1.490998     -3.283917
+     1   0 0 1     -0.006266     -0.373926     -0.373926      0.741586
 
-     2   2 0 0    -19.515270    -73.730613    -73.730613    127.945955
-     2   1 1 0      0.892686     -4.292893     -4.292893      9.478473
-     2   1 0 1     -0.051055      0.113817      0.113817     -0.278688
-     2   0 2 0    -21.085039    -65.125921    -65.125921    109.166803
-     2   0 1 1     -0.190120     11.214465     11.214465    -22.619050
-     2   0 0 2    -20.302100    -19.535998    -19.535998     18.769897
+     2   2 0 0    -19.516478    -73.730998    -73.730998    127.945518
+     2   1 1 0      0.893542     -4.292456     -4.292456      9.478453
+     2   1 0 1     -0.051160      0.113800      0.113800     -0.278760
+     2   0 2 0    -21.084775    -65.125924    -65.125924    109.167073
+     2   0 1 1     -0.190453     11.213877     11.213877    -22.618207
+     2   0 0 2    -20.301533    -19.535380    -19.535380     18.769227
 
 
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.360564  -1.387508   0.291075    0.001752  -0.002147  -0.003003
-   2 C       0.136739   0.016794   0.059108    0.017637  -0.022575   0.009163
-   3 H      -2.848430  -2.241522  -1.514349    0.001966   0.003053   0.003425
-   4 H      -3.867931  -0.098103   0.808128    0.003945  -0.004354  -0.001486
-   5 H      -2.274189  -2.895250   1.686368   -0.002354   0.002178  -0.004040
-   6 C       2.425422  -1.389268   0.380252   -0.019299   0.013623   0.025534
-   7 H       2.441814  -2.894118   1.778855    0.002178   0.012659   0.015571
-   8 H       4.149446  -0.287841   0.318908   -0.001185  -0.001149  -0.000740
-   9 H       1.124498  -0.600204  -2.412095   -0.021511   0.029122  -0.043041
-  10 C       0.231415   2.527222  -0.575780    0.004070  -0.019721  -0.014311
-  11 H      -1.325200   3.737986  -0.154722    0.013264  -0.006314   0.012853
-  12 H       2.082181   3.391825  -0.696829   -0.000462  -0.004374   0.000074
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.11   |
-                 ----------------------------------------
- neb: finished bead                     5
- neb: final energy  -156.19917618622839     
- neb: running bead                     6
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
             General Information
             -------------------
           SCF calculation type: DFT
@@ -37312,9 +59638,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -37343,7 +59669,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -37355,316 +59681,698 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.360560  -1.387507   0.291052    0.001751  -0.002146  -0.003003
+   2 C       0.136738   0.016795   0.059016    0.017634  -0.022569   0.009158
+   3 H      -2.848433  -2.241536  -1.514350    0.001969   0.003056   0.003425
+   4 H      -3.867920  -0.098101   0.808122    0.003944  -0.004352  -0.001485
+   5 H      -2.274174  -2.895243   1.686378   -0.002356   0.002176  -0.004038
+   6 C       2.425418  -1.389301   0.380204   -0.019296   0.013625   0.025536
+   7 H       2.441808  -2.894095   1.778923    0.002178   0.012655   0.015564
+   8 H       4.149448  -0.287833   0.318906   -0.001185  -0.001147  -0.000742
+   9 H       1.124456  -0.600167  -2.412038   -0.021504   0.029112  -0.043034
+  10 C       0.231435   2.527227  -0.575739    0.004068  -0.019718  -0.014316
+  11 H      -1.325190   3.737961  -0.154735    0.013264  -0.006315   0.012859
+  12 H       2.082177   3.391812  -0.696819   -0.000467  -0.004376   0.000075
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ neb: finished bead                     5
+ neb: final energy  -156.19917814232093     
+ neb: running bead                     6
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    249.2
-   Time prior to 1st pass:    249.2
+   Time after variat. SCF:     43.7
+   Time prior to 1st pass:     43.7
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215723
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.959D+05 #integrals = 8.894D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1150435
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.1988329586 -2.77D+02  4.62D-04  3.49D-04   250.2
- d= 0,ls=0.0,diis     2   -156.1988984872 -6.55D-05  1.53D-04  9.90D-06   250.5
- d= 0,ls=0.0,diis     3   -156.1988988015 -3.14D-07  1.04D-04  1.31D-05   250.8
- d= 0,ls=0.0,diis     4   -156.1989001553 -1.35D-06  4.10D-05  5.52D-06   251.1
- d= 0,ls=0.0,diis     5   -156.1989009554 -8.00D-07  1.52D-05  1.13D-07   251.4
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.1989009742 -1.89D-08  5.46D-06  5.70D-08   251.7
- d= 0,ls=0.0,diis     7   -156.1989009835 -9.24D-09  5.15D-06  7.35D-09   252.0
+ d= 0,ls=0.0,diis     1   -156.1988346085 -2.77D+02  4.56D-04  3.51D-04    43.8
+ d= 0,ls=0.0,diis     2   -156.1989003233 -6.57D-05  1.38D-04  9.09D-06    43.8
+ d= 0,ls=0.0,diis     3   -156.1989015880 -1.26D-06  4.53D-05  7.46D-06    43.9
+ d= 0,ls=0.0,diis     4   -156.1989026631 -1.08D-06  2.66D-05  2.22D-07    43.9
+ d= 0,ls=0.0,diis     5   -156.1989026465  1.67D-08  1.13D-05  4.83D-07    43.9
+ d= 0,ls=0.0,diis     6   -156.1989027204 -7.39D-08  5.29D-06  7.01D-09    44.0
 
 
-         Total DFT energy =     -156.198900983455
-      One electron energy =     -447.152966599303
-           Coulomb energy =      194.784326639283
-    Exchange-Corr. energy =      -24.537781826222
- Nuclear repulsion energy =      120.707520802787
+         Total DFT energy =     -156.198902720408
+      One electron energy =     -447.153811038443
+           Coulomb energy =      194.784842383108
+    Exchange-Corr. energy =      -24.537799481475
+ Nuclear repulsion energy =      120.707865416402
 
- Numeric. integr. density =       31.999985405724
+ Numeric. integr. density =       31.999985400864
 
-     Total iterative time =      2.8s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.008145D+01
+ Vector    1  Occ=2.000000D+00  E=-1.016171D+01
+              MO Center=  1.1D-01, -6.2D-02,  5.2D-02, r^2= 2.9D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.986609   2 C  s                11      0.114935   2 C  s         
+    15     -0.109049   2 C  s                30      0.031259   6 C  s         
+    45      0.025899  10 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.012315D+01
+              MO Center= -1.2D+00, -7.5D-01,  1.6D-01, r^2= 3.7D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.985646   1 C  s                 2      0.112652   1 C  s         
+     6     -0.095344   1 C  s                40     -0.035982  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011731D+01
+              MO Center=  1.4D-01,  1.3D+00, -4.1D-01, r^2= 3.7D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.985083  10 C  s                41      0.107903  10 C  s         
+    45     -0.078291  10 C  s                 1      0.035493   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.008144D+01
               MO Center=  1.3D+00, -7.2D-01,  3.2D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985576   6 C  s         
+    25      0.985576   6 C  s                26      0.107406   6 C  s         
+    30     -0.081288   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.373804D-01
+ Vector    5  Occ=2.000000D+00  E=-8.373801D-01
               MO Center=  1.0D-01, -1.9D-02, -6.8D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.452889   2 C  s                 6      0.195105   1 C  s         
-    10     -0.176082   2 C  s                11      0.167834   2 C  s         
-    45      0.168274  10 C  s         
+    15      0.452880   2 C  s                 6      0.195097   1 C  s         
+    10     -0.176080   2 C  s                11      0.167830   2 C  s         
+    45      0.168301  10 C  s                30      0.134167   6 C  s         
+    41      0.101740  10 C  s                40     -0.097824  10 C  s         
+    26      0.095762   6 C  s                 2      0.090928   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.033852D-01
+ Vector    6  Occ=2.000000D+00  E=-7.033841D-01
               MO Center= -7.5D-01, -4.3D-01,  7.2D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.560925   1 C  s                45     -0.211331  10 C  s         
-     1     -0.185364   1 C  s                 2      0.176187   1 C  s         
+     6      0.560921   1 C  s                45     -0.211377  10 C  s         
+     1     -0.185365   1 C  s                 2      0.176188   1 C  s         
+    12     -0.144332   2 C  px               30     -0.132284   6 C  s         
+    19      0.109841   3 H  s                23      0.110073   5 H  s         
+    21      0.108031   4 H  s                13     -0.086202   2 C  py        
 
- Vector    7  Occ=2.000000D+00  E=-6.635865D-01
+ Vector    7  Occ=2.000000D+00  E=-6.635893D-01
               MO Center=  5.7D-01,  1.5D-01,  8.0D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.397182   6 C  s                45     -0.396925  10 C  s         
-    13     -0.176009   2 C  py               26      0.159893   6 C  s         
-    25     -0.156531   6 C  s         
+    30      0.397183   6 C  s                45     -0.396925  10 C  s         
+    13     -0.175990   2 C  py               26      0.159899   6 C  s         
+    25     -0.156538   6 C  s                40      0.141994  10 C  s         
+    41     -0.142640  10 C  s                12      0.124180   2 C  px        
+    34      0.102836   7 H  s                49     -0.100170  11 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.313745D-01
+ Vector    8  Occ=2.000000D+00  E=-5.313796D-01
               MO Center=  3.2D-01,  2.3D-01,  1.5D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.477356   2 C  s                45     -0.317225  10 C  s         
-    30     -0.296870   6 C  s                43     -0.183632  10 C  py        
-     6     -0.170081   1 C  s         
+    15      0.477338   2 C  s                45     -0.317221  10 C  s         
+    30     -0.296867   6 C  s                43     -0.183661  10 C  py        
+     6     -0.170074   1 C  s                 3      0.124321   1 C  px        
+    51     -0.119439  12 H  s                49     -0.117712  11 H  s         
+    27     -0.116302   6 C  px               34     -0.107297   7 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.748846D-01
+ Vector    9  Occ=2.000000D+00  E=-4.748853D-01
               MO Center= -1.4D-01, -6.8D-02, -7.2D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.174207   1 C  px               42     -0.167254  10 C  px        
-    12     -0.158872   2 C  px               16     -0.157233   2 C  px        
+     3      0.174215   1 C  px               42     -0.167281  10 C  px        
+    12     -0.158865   2 C  px               16     -0.157231   2 C  px        
+    14      0.145574   2 C  pz                6     -0.140949   1 C  s         
+    19     -0.131505   3 H  s                15      0.126094   2 C  s         
+    49      0.123052  11 H  s                18      0.113586   2 C  pz        
 
  Vector   10  Occ=2.000000D+00  E=-4.487811D-01
               MO Center=  9.2D-02, -1.3D-01,  1.5D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.206843   1 C  py               27      0.206474   6 C  px        
-    30      0.190383   6 C  s                13      0.171802   2 C  py        
+     4      0.206825   1 C  py               27      0.206483   6 C  px        
+    30      0.190397   6 C  s                13      0.171809   2 C  py        
+     8      0.146762   1 C  py               43     -0.142532  10 C  py        
+    42     -0.138846  10 C  px               17      0.135302   2 C  py        
+    23     -0.134820   5 H  s                51     -0.132531  12 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.329948D-01
-              MO Center= -5.9D-01, -4.2D-01,  4.7D-02, r^2= 2.8D+00
+ Vector   11  Occ=2.000000D+00  E=-4.329936D-01
+              MO Center= -5.9D-01, -4.2D-01,  4.6D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.269936   1 C  pz                9      0.209099   1 C  pz        
-    19     -0.160074   3 H  s                28      0.152954   6 C  py        
+     5      0.269941   1 C  pz                9      0.209101   1 C  pz        
+    19     -0.160079   3 H  s                28      0.152944   6 C  py        
+    20     -0.144585   3 H  s                21      0.135437   4 H  s         
+    14      0.119734   2 C  pz               13      0.113603   2 C  py        
+    22      0.108697   4 H  s                12      0.102389   2 C  px        
 
  Vector   12  Occ=2.000000D+00  E=-3.789519D-01
               MO Center= -3.5D-01, -5.0D-01,  2.3D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23     -0.190418   5 H  s                27     -0.190351   6 C  px        
-    24     -0.186763   5 H  s                43      0.179027  10 C  py        
-     4      0.176280   1 C  py                5     -0.166040   1 C  pz        
-    13     -0.165678   2 C  py               12      0.151407   2 C  px        
+    23     -0.190400   5 H  s                27     -0.190326   6 C  px        
+    24     -0.186747   5 H  s                43      0.179026  10 C  py        
+     4      0.176234   1 C  py                5     -0.166052   1 C  pz        
+    13     -0.165659   2 C  py               12      0.151422   2 C  px        
+     8      0.149775   1 C  py                9     -0.138606   1 C  pz        
 
- Vector   13  Occ=2.000000D+00  E=-3.718511D-01
+ Vector   13  Occ=2.000000D+00  E=-3.718550D-01
               MO Center=  3.0D-01,  2.5D-01,  5.2D-02, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.253288  10 C  px               28     -0.209258   6 C  py        
-    46      0.192588  10 C  px                4      0.184398   1 C  py        
-    51      0.162784  12 H  s                49     -0.157472  11 H  s         
-    34      0.153515   7 H  s         
+    42      0.253303  10 C  px               28     -0.209212   6 C  py        
+    46      0.192598  10 C  px                4      0.184468   1 C  py        
+    51      0.162806  12 H  s                49     -0.157461  11 H  s         
+    34      0.153486   7 H  s                52      0.147655  12 H  s         
+    32     -0.146529   6 C  py                8      0.145785   1 C  py        
 
- Vector   14  Occ=2.000000D+00  E=-3.539731D-01
-              MO Center=  1.8D-01, -2.6D-03,  5.8D-03, r^2= 3.4D+00
+ Vector   14  Occ=2.000000D+00  E=-3.539742D-01
+              MO Center=  1.8D-01, -2.8D-03,  5.8D-03, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.227278   1 C  px               12     -0.208084   2 C  px        
-     7      0.180732   1 C  px               27      0.172150   6 C  px        
-    42      0.169791  10 C  px               37      0.165940   8 H  s         
-    39     -0.151105   9 H  s         
+     3      0.227268   1 C  px               12     -0.208062   2 C  px        
+     7      0.180724   1 C  px               27      0.172142   6 C  px        
+    42      0.169751  10 C  px               37      0.165929   8 H  s         
+    39     -0.151160   9 H  s                36      0.148062   8 H  s         
+    16     -0.144108   2 C  px               52      0.144642  12 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.473630D-01
+ Vector   15  Occ=2.000000D+00  E=-3.473591D-01
               MO Center=  7.6D-02, -1.1D-01, -1.5D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.230498   2 C  py               39     -0.201592   9 H  s         
-    43     -0.175682  10 C  py               17      0.168341   2 C  py        
-    20      0.160119   3 H  s                29      0.157038   6 C  pz        
-    44      0.154735  10 C  pz               19      0.152111   3 H  s         
-     5     -0.150689   1 C  pz        
+    13      0.230500   2 C  py               39     -0.201545   9 H  s         
+    43     -0.175695  10 C  py               17      0.168336   2 C  py        
+    20      0.160119   3 H  s                29      0.157029   6 C  pz        
+    44      0.154733  10 C  pz               19      0.152104   3 H  s         
+     5     -0.150663   1 C  pz               33      0.138389   6 C  pz        
 
- Vector   16  Occ=2.000000D+00  E=-1.597018D-01
-              MO Center=  7.2D-01,  1.3D-01, -1.6D-01, r^2= 2.7D+00
+ Vector   16  Occ=2.000000D+00  E=-1.597055D-01
+              MO Center=  7.1D-01,  1.3D-01, -1.6D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.423357  10 C  pz               33      0.390739   6 C  pz        
-    44     -0.310783  10 C  pz               29      0.286130   6 C  pz        
-    32      0.234673   6 C  py               28      0.200582   6 C  py        
-    18      0.170198   2 C  pz               39      0.165978   9 H  s         
+    48     -0.423390  10 C  pz               33      0.390703   6 C  pz        
+    44     -0.310813  10 C  pz               29      0.286105   6 C  pz        
+    32      0.234664   6 C  py               28      0.200580   6 C  py        
+    18      0.170221   2 C  pz               39      0.165928   9 H  s         
+    14      0.130928   2 C  pz               45      0.126554  10 C  s         
 
- Vector   17  Occ=0.000000D+00  E=-3.705133D-02
+ Vector   17  Occ=0.000000D+00  E=-3.704779D-02
               MO Center=  3.9D-01,  3.0D-01, -8.9D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.882277   9 H  s                45     -0.429261  10 C  s         
-    48      0.427306  10 C  pz               44      0.270039  10 C  pz        
-    38      0.263869   9 H  s                30     -0.228840   6 C  s         
-    33      0.215111   6 C  pz               29      0.173087   6 C  pz        
-    50      0.163023  11 H  s         
+    39      0.882205   9 H  s                45     -0.429342  10 C  s         
+    48      0.427285  10 C  pz               44      0.270030  10 C  pz        
+    38      0.263861   9 H  s                30     -0.228880   6 C  s         
+    33      0.215242   6 C  pz               29      0.173158   6 C  pz        
+    50      0.163091  11 H  s                 6     -0.142561   1 C  s         
 
- Vector   18  Occ=0.000000D+00  E= 3.056573D-02
+ Vector   18  Occ=0.000000D+00  E= 3.057943D-02
               MO Center=  3.1D-01, -2.7D-01, -2.1D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.768200   2 C  pz               39      0.555431   9 H  s         
-    20      0.451588   3 H  s                33     -0.410030   6 C  pz        
-    14      0.391850   2 C  pz               15     -0.335116   2 C  s         
-    30      0.239564   6 C  s                45      0.233416  10 C  s         
-    32     -0.230336   6 C  py               29     -0.191568   6 C  pz        
+    18      0.768247   2 C  pz               39      0.555689   9 H  s         
+    20      0.451653   3 H  s                33     -0.410016   6 C  pz        
+    14      0.391846   2 C  pz               15     -0.335213   2 C  s         
+    30      0.239483   6 C  s                45      0.233346  10 C  s         
+    32     -0.230328   6 C  py               29     -0.191540   6 C  pz        
 
- Vector   19  Occ=0.000000D+00  E= 1.306925D-01
+ Vector   19  Occ=0.000000D+00  E= 1.306913D-01
               MO Center= -3.9D-01, -1.5D-01,  2.4D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.507218   1 C  s                22     -0.877625   4 H  s         
-    24     -0.866029   5 H  s                52     -0.709589  12 H  s         
-    45      0.644655  10 C  s                37     -0.629923   8 H  s         
-    30      0.560084   6 C  s                20     -0.534976   3 H  s         
-    47      0.503176  10 C  py               50     -0.473559  11 H  s         
+     6      1.507099   1 C  s                22     -0.877640   4 H  s         
+    24     -0.865934   5 H  s                52     -0.709708  12 H  s         
+    45      0.644792  10 C  s                37     -0.629887   8 H  s         
+    30      0.560013   6 C  s                20     -0.534893   3 H  s         
+    47      0.503251  10 C  py               50     -0.473669  11 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.636040D-01
+ Vector   20  Occ=0.000000D+00  E= 1.635972D-01
               MO Center= -8.8D-01,  2.1D-01,  2.4D-01, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.097547   4 H  s                24     -0.934924   5 H  s         
-    50      0.919300  11 H  s                 7      0.724577   1 C  px        
-    46      0.707050  10 C  px               52     -0.696728  12 H  s         
-     8     -0.660524   1 C  py               47     -0.322044  10 C  py        
-    31      0.221580   6 C  px                3      0.205049   1 C  px        
+    22      1.097097   4 H  s                24     -0.934432   5 H  s         
+    50      0.919779  11 H  s                 7      0.724662   1 C  px        
+    46      0.707420  10 C  px               52     -0.697117  12 H  s         
+     8     -0.660009   1 C  py               47     -0.322010  10 C  py        
+    31      0.221783   6 C  px                3      0.205083   1 C  px        
 
- Vector   21  Occ=0.000000D+00  E= 1.686686D-01
+ Vector   21  Occ=0.000000D+00  E= 1.686692D-01
               MO Center=  2.7D-01, -3.3D-01,  3.5D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.906745   7 H  s                37     -0.844401   8 H  s         
-     8      0.793540   1 C  py               24      0.754921   5 H  s         
-    32      0.577949   6 C  py               52     -0.570368  12 H  s         
-    50      0.560758  11 H  s                46      0.476074  10 C  px        
-    22     -0.469452   4 H  s                15     -0.423890   2 C  s         
+    35      0.906805   7 H  s                37     -0.844166   8 H  s         
+     8      0.793978   1 C  py               24      0.755568   5 H  s         
+    32      0.577966   6 C  py               52     -0.569896  12 H  s         
+    50      0.560343  11 H  s                46      0.475676  10 C  px        
+    22     -0.470239   4 H  s                15     -0.423711   2 C  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.811319D-01
-              MO Center= -5.1D-01, -9.0D-02, -2.5D-01, r^2= 6.0D+00
+ Vector   22  Occ=0.000000D+00  E= 1.811293D-01
+              MO Center= -5.1D-01, -8.9D-02, -2.5D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.790478   1 C  s                20     -1.190208   3 H  s         
-    45     -0.968402  10 C  s                50      0.802174  11 H  s         
-    52      0.662896  12 H  s                30     -0.581651   6 C  s         
-    22     -0.564074   4 H  s                15     -0.547016   2 C  s         
-    37      0.496459   8 H  s                47     -0.495465  10 C  py        
+     6      1.790515   1 C  s                20     -1.189892   3 H  s         
+    45     -0.968918  10 C  s                50      0.802363  11 H  s         
+    52      0.663265  12 H  s                30     -0.581302   6 C  s         
+    22     -0.564409   4 H  s                15     -0.546678   2 C  s         
+    37      0.496331   8 H  s                47     -0.495477  10 C  py        
 
- Vector   23  Occ=0.000000D+00  E= 2.044009D-01
-              MO Center= -6.5D-01,  5.2D-02, -2.0D-01, r^2= 5.5D+00
+ Vector   23  Occ=0.000000D+00  E= 2.043983D-01
+              MO Center= -6.5D-01,  5.3D-02, -2.0D-01, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.462866  10 C  s                20     -1.185352   3 H  s         
-     9     -1.051974   1 C  pz               52     -0.779251  12 H  s         
-    15     -0.771483   2 C  s                50     -0.774892  11 H  s         
-    22      0.700861   4 H  s                24      0.639196   5 H  s         
-    18      0.452153   2 C  pz               30     -0.355102   6 C  s         
+    45      1.463192  10 C  s                20     -1.185185   3 H  s         
+     9     -1.051572   1 C  pz               52     -0.779403  12 H  s         
+    15     -0.771790   2 C  s                50     -0.774941  11 H  s         
+    22      0.700312   4 H  s                24      0.638496   5 H  s         
+    18      0.452215   2 C  pz               30     -0.356903   6 C  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.095867D-01
+ Vector   24  Occ=0.000000D+00  E= 2.095909D-01
               MO Center=  7.1D-01, -5.2D-01,  3.7D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.824318   6 C  s                35     -1.069489   7 H  s         
-    37     -1.048073   8 H  s                45     -0.861303  10 C  s         
-    20     -0.681520   3 H  s                 9     -0.655843   1 C  pz        
-    24      0.597464   5 H  s                52      0.537585  12 H  s         
-    50      0.454145  11 H  s                22      0.451035   4 H  s         
+    30      1.824116   6 C  s                35     -1.069251   7 H  s         
+    37     -1.047965   8 H  s                45     -0.859888  10 C  s         
+    20     -0.682476   3 H  s                 9     -0.656711   1 C  pz        
+    24      0.598045   5 H  s                52      0.536801  12 H  s         
+    22      0.451616   4 H  s                50      0.453319  11 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.499300D-01
+ Vector   25  Occ=0.000000D+00  E= 2.499256D-01
               MO Center=  8.1D-02,  2.8D-01,  1.6D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.455473   2 C  s                46      1.024751  10 C  px        
-    50      1.014158  11 H  s                52     -1.008335  12 H  s         
-     7     -0.920730   1 C  px                6     -0.769632   1 C  s         
-    37      0.745775   8 H  s                24      0.723632   5 H  s         
-    32     -0.591469   6 C  py               35     -0.573528   7 H  s         
+    15      1.454374   2 C  s                46      1.024631  10 C  px        
+    50      1.013965  11 H  s                52     -1.008338  12 H  s         
+     7     -0.920516   1 C  px                6     -0.769333   1 C  s         
+    37      0.746193   8 H  s                24      0.723795   5 H  s         
+    32     -0.591691   6 C  py               35     -0.574076   7 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.534578D-01
-              MO Center=  2.9D-02, -3.9D-01,  3.2D-01, r^2= 4.6D+00
+ Vector   26  Occ=0.000000D+00  E= 2.534623D-01
+              MO Center=  2.8D-02, -3.9D-01,  3.2D-01, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.417182   2 C  s                35      1.083165   7 H  s         
-     6     -0.919402   1 C  s                 8     -0.859881   1 C  py        
-    45     -0.856326  10 C  s                30     -0.720898   6 C  s         
-    47      0.723075  10 C  py               31      0.686484   6 C  px        
-     7     -0.643566   1 C  px               37     -0.581161   8 H  s         
+    15      2.417917   2 C  s                35      1.082951   7 H  s         
+     6     -0.919654   1 C  s                 8     -0.859799   1 C  py        
+    45     -0.856470  10 C  s                30     -0.721230   6 C  s         
+    47      0.723226  10 C  py               31      0.686440   6 C  px        
+     7     -0.643930   1 C  px               37     -0.580718   8 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.615515D-01
+ Vector   27  Occ=0.000000D+00  E= 3.615529D-01
               MO Center=  3.5D-01,  2.7D-01, -2.0D-02, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      1.794552   2 C  px               15      1.672145   2 C  s         
-    17      1.673204   2 C  py               47      1.608972  10 C  py        
-    45     -1.596926  10 C  s                32     -1.393769   6 C  py        
-     7      1.123243   1 C  px               30     -0.977279   6 C  s         
-     6      0.953122   1 C  s                35     -0.905827   7 H  s         
+    16      1.794376   2 C  px               15      1.671824   2 C  s         
+    17      1.673446   2 C  py               47      1.609009  10 C  py        
+    45     -1.596959  10 C  s                32     -1.393756   6 C  py        
+     7      1.123332   1 C  px               30     -0.977009   6 C  s         
+     6      0.953175   1 C  s                35     -0.905943   7 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.145922D-01
+ Vector   28  Occ=0.000000D+00  E= 4.146028D-01
               MO Center=  8.3D-01, -2.7D-01,  1.5D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.283191   6 C  s                31     -2.215625   6 C  px        
-    16     -2.060775   2 C  px               17      2.008571   2 C  py        
-    15     -1.195862   2 C  s                47      1.129877  10 C  py        
-    45     -0.979787  10 C  s                46      0.836166  10 C  px        
-     8     -0.823393   1 C  py               52     -0.815369  12 H  s         
+    30      2.283478   6 C  s                31     -2.215776   6 C  px        
+    16     -2.061076   2 C  px               17      2.008360   2 C  py        
+    15     -1.196375   2 C  s                47      1.129632  10 C  py        
+    45     -0.979556  10 C  s                46      0.836166  10 C  px        
+     8     -0.823425   1 C  py               52     -0.815307  12 H  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.472154D-01
+ Vector   29  Occ=0.000000D+00  E= 6.472149D-01
               MO Center= -4.5D-01, -9.1D-02, -1.4D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.626408   1 C  py                4     -0.463809   1 C  py        
-    46     -0.431212  10 C  px               23      0.388538   5 H  s         
-    27     -0.378722   6 C  px               31      0.367710   6 C  px        
-    42      0.344294  10 C  px               43      0.344582  10 C  py        
-    47     -0.336936  10 C  py               21     -0.334657   4 H  s         
+     8      0.626370   1 C  py                4     -0.463810   1 C  py        
+    46     -0.431249  10 C  px               23      0.388532   5 H  s         
+    27     -0.378680   6 C  px               31      0.367643   6 C  px        
+    42      0.344332  10 C  px               43      0.344609  10 C  py        
+    47     -0.336991  10 C  py               21     -0.334643   4 H  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.706316D-01
+              MO Center= -3.9D-01, -4.0D-01, -4.7D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.880266   1 C  px                3     -0.617845   1 C  px        
+    32     -0.593606   6 C  py               46     -0.542133  10 C  px        
+     9     -0.519810   1 C  pz               16      0.444466   2 C  px        
+    47      0.441727  10 C  py               39      0.394550   9 H  s         
+    28      0.348678   6 C  py                6      0.317499   1 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.088523D-01
+              MO Center= -5.0D-01, -2.9D-01,  1.5D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.778839   1 C  px               15     -0.652152   2 C  s         
+     8      0.646994   1 C  py                9      0.543442   1 C  pz        
+     3     -0.492998   1 C  px               16      0.443238   2 C  px        
+     4     -0.369760   1 C  py               19      0.370147   3 H  s         
+    44     -0.364441  10 C  pz               47     -0.360370  10 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.403734D-01
+              MO Center=  8.6D-02,  2.5D-01, -1.3D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.847202   9 H  s                47      0.843299  10 C  py        
+     9      0.494898   1 C  pz               14     -0.485855   2 C  pz        
+    43     -0.481118  10 C  py               16     -0.477345   2 C  px        
+    18      0.421306   2 C  pz               15      0.406892   2 C  s         
+    31      0.363877   6 C  px               38     -0.348400   9 H  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.729432D-01
+              MO Center=  1.9D-01,  5.1D-01, -2.6D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.793778  10 C  pz               44     -0.748687  10 C  pz        
+    39      0.738661   9 H  s                 9     -0.708466   1 C  pz        
+    38     -0.446279   9 H  s                18      0.441640   2 C  pz        
+    36     -0.328673   8 H  s                19     -0.299115   3 H  s         
+    31      0.293780   6 C  px                5      0.276839   1 C  pz        
+
+ Vector   34  Occ=0.000000D+00  E= 7.929817D-01
+              MO Center=  6.4D-01, -1.9D-01,  6.1D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.697005   1 C  pz               29      0.581162   6 C  pz        
+    28      0.545054   6 C  py               32     -0.515197   6 C  py        
+    33     -0.501124   6 C  pz               16     -0.469594   2 C  px        
+    48      0.424593  10 C  pz               44     -0.394336  10 C  pz        
+    18     -0.352608   2 C  pz                5     -0.293655   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.020547D-01
+              MO Center=  7.4D-01,  1.4D-01, -1.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.014509   2 C  pz               33     -0.928604   6 C  pz        
+    48     -0.672514  10 C  pz               29      0.649004   6 C  pz        
+    47     -0.584264  10 C  py               14     -0.461301   2 C  pz        
+    44      0.463039  10 C  pz               15     -0.433025   2 C  s         
+    16      0.407928   2 C  px                9     -0.366494   1 C  pz        
+
+ Vector   36  Occ=0.000000D+00  E= 8.405064D-01
+              MO Center=  4.7D-01,  9.1D-02,  2.5D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.045524   2 C  py               47      0.946425  10 C  py        
+    18     -0.622774   2 C  pz               13     -0.595645   2 C  py        
+    34      0.511887   7 H  s                31     -0.496166   6 C  px        
+    49     -0.388232  11 H  s                 7      0.379209   1 C  px        
+    33     -0.373072   6 C  pz               43     -0.361576  10 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.560171D-01
+              MO Center=  1.3D-01, -3.5D-01,  1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.173404   2 C  px                7      0.804147   1 C  px        
+    12     -0.731183   2 C  px               31      0.648137   6 C  px        
+    18     -0.532251   2 C  pz                8      0.445876   1 C  py        
+    27     -0.426858   6 C  px               36     -0.423476   8 H  s         
+    17      0.351326   2 C  py               39     -0.328163   9 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.244236D-01
+              MO Center= -2.7D-01, -9.4D-02, -1.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.592510   2 C  py                8     -1.239545   1 C  py        
+    30      0.808030   6 C  s                45     -0.793107  10 C  s         
+    22      0.736937   4 H  s                39     -0.647503   9 H  s         
+     7      0.621066   1 C  px               50      0.555032  11 H  s         
+     4      0.541076   1 C  py               38      0.534980   9 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.536879D-01
+              MO Center= -1.8D-01, -2.8D-01, -1.1D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.419515   2 C  px                8      1.220803   1 C  py        
+    30     -1.119425   6 C  s                17     -1.029188   2 C  py        
+    24      0.814336   5 H  s                45      0.771759  10 C  s         
+    46     -0.755578  10 C  px                7     -0.700757   1 C  px        
+    22     -0.617028   4 H  s                39     -0.571325   9 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 1.002354D+00
+              MO Center=  1.7D-02,  1.4D-01, -1.2D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.298049  10 C  px                9     -1.023530   1 C  pz        
+    52     -0.939381  12 H  s                16     -0.889379   2 C  px        
+    20     -0.816082   3 H  s                50      0.752676  11 H  s         
+    37     -0.711459   8 H  s                 6     -0.701782   1 C  s         
+    18      0.665464   2 C  pz               42     -0.643958  10 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.041559D+00
+              MO Center= -4.3D-01, -2.2D-03, -2.2D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.193061  10 C  px               20      0.990162   3 H  s         
+    50      0.976904  11 H  s                16     -0.808607   2 C  px        
+    32      0.757008   6 C  py                6     -0.706214   1 C  s         
+    17     -0.649888   2 C  py               19     -0.646725   3 H  s         
+    35      0.596399   7 H  s                52     -0.582131  12 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.066943D+00
+              MO Center= -1.9D-01, -3.1D-01,  2.9D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.232777   6 C  py               22      1.072372   4 H  s         
+    35      1.059406   7 H  s                37     -0.880559   8 H  s         
+    21     -0.654542   4 H  s                31      0.646956   6 C  px        
+    46     -0.648461  10 C  px               50     -0.647357  11 H  s         
+    17     -0.603757   2 C  py               28     -0.571393   6 C  py        
+
+ Vector   43  Occ=0.000000D+00  E= 1.081847D+00
+              MO Center= -7.6D-02, -4.3D-01,  1.1D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.885658   8 H  s                46      0.792468  10 C  px        
+    35     -0.712894   7 H  s                20     -0.694613   3 H  s         
+    24      0.607607   5 H  s                18     -0.582425   2 C  pz        
+    31     -0.568886   6 C  px               21     -0.564462   4 H  s         
+    33      0.553723   6 C  pz               52     -0.539158  12 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.091071D+00
+              MO Center= -8.1D-01, -8.8D-01,  3.8D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.961810   5 H  s                24     -0.833641   5 H  s         
+    32     -0.773917   6 C  py               46      0.612639  10 C  px        
+    21     -0.547575   4 H  s                31     -0.548903   6 C  px        
+    37      0.447164   8 H  s                30     -0.419044   6 C  s         
+    16      0.371288   2 C  px               22      0.350574   4 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.133005D+00
+              MO Center=  1.0D+00,  7.6D-01, -1.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.429067   2 C  py               47      1.324983  10 C  py        
+    52     -1.038148  12 H  s                31     -0.928218   6 C  px        
+    51      0.819351  12 H  s                37      0.814983   8 H  s         
+    50     -0.695768  11 H  s                35      0.687823   7 H  s         
+    32      0.652812   6 C  py               36     -0.568759   8 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.142772D+00
+              MO Center= -4.7D-01, -2.6D-01,  1.7D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.882619   2 C  px               24      0.843820   5 H  s         
+     7      0.818940   1 C  px               17      0.735735   2 C  py        
+    22      0.710559   4 H  s                 9     -0.641527   1 C  pz        
+    35     -0.603497   7 H  s                32     -0.554201   6 C  py        
+    47      0.551178  10 C  py               31      0.527984   6 C  px        
+
+ Vector   47  Occ=0.000000D+00  E= 1.217401D+00
+              MO Center=  1.1D-01,  2.9D-01, -1.3D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.592100   2 C  px               17     -1.935298   2 C  py        
+    30     -1.836014   6 C  s                46     -1.463840  10 C  px        
+    31      1.328249   6 C  px               45      1.047544  10 C  s         
+    18      0.766735   2 C  pz               49     -0.657296  11 H  s         
+     6      0.636678   1 C  s                34      0.586910   7 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.474326D+00
+              MO Center=  3.1D-01, -4.0D-01, -1.4D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.709771   2 C  px               17      2.303102   2 C  py        
+    45     -1.765844  10 C  s                32     -1.607803   6 C  py        
+     6      1.363641   1 C  s                31     -0.931733   6 C  px        
+    46     -0.900751  10 C  px               30     -0.843332   6 C  s         
+    33      0.844031   6 C  pz                7      0.832046   1 C  px        
+
+ Vector   49  Occ=0.000000D+00  E= 1.512523D+00
+              MO Center=  5.8D-01, -2.2D-01,  9.0D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.385659   6 C  s                 6      1.608041   1 C  s         
+    26     -1.291323   6 C  s                18     -1.021249   2 C  pz        
+    17      0.898413   2 C  py               41     -0.875958  10 C  s         
+    35     -0.756920   7 H  s                45      0.707090  10 C  s         
+     2     -0.646695   1 C  s                33      0.509223   6 C  pz        
+
+ Vector   50  Occ=0.000000D+00  E= 1.660128D+00
+              MO Center=  5.2D-01,  6.5D-01, -4.6D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      3.673799  10 C  s                30     -2.519601   6 C  s         
+    17     -1.641817   2 C  py               41     -1.595719  10 C  s         
+    26      1.092530   6 C  s                16      0.867548   2 C  px        
+    15     -0.729516   2 C  s                47     -0.663549  10 C  py        
+    31      0.585308   6 C  px               52     -0.577685  12 H  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.876162D+00
+              MO Center= -3.5D-01, -3.6D-01,  5.8D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.121120   1 C  s                30     -2.714228   6 C  s         
+    16      2.600002   2 C  px               45     -2.471940  10 C  s         
+    15      2.117682   2 C  s                 2     -1.587945   1 C  s         
+    17      1.417188   2 C  py               32     -1.107714   6 C  py        
+    26      0.797676   6 C  s                11     -0.735452   2 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.114565D+00
+              MO Center= -1.6D-01, -2.7D-01, -1.1D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.228994   2 C  s                 6     -3.068040   1 C  s         
+    30     -2.082372   6 C  s                11     -1.861602   2 C  s         
+    45     -1.176416  10 C  s                 2      1.124535   1 C  s         
+     7     -0.669346   1 C  px               32     -0.624007   6 C  py        
+    38     -0.549299   9 H  s                31      0.517556   6 C  px        
 
 
  center of mass
  --------------
- x =   0.10913196 y =  -0.12940237 z =   0.04338228
+ x =   0.10913541 y =  -0.12940942 z =   0.04336305
 
  moments of inertia (a.u.)
  ------------------
-         194.494988374400         -15.898306759405          -6.510903967799
-         -15.898306759405         224.979884252685          47.962954002879
-          -6.510903967799          47.962954002879         360.605474716520
+         194.493731249375         -15.898625482439          -6.512069202494
+         -15.898625482439         224.979864943115          47.963870557604
+          -6.512069202494          47.963870557604         360.602679841702
 
      Multipole analysis of the density
      ---------------------------------
@@ -37673,72 +60381,18 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.375621     -1.556343     -1.556343      2.737065
-     1   0 1 0     -0.074048      2.186993      2.186993     -4.448033
-     1   0 0 1     -0.076262     -0.582863     -0.582863      1.089465
+     1   1 0 0     -0.375226     -1.556190     -1.556190      2.737153
+     1   0 1 0     -0.074786      2.186713      2.186713     -4.448213
+     1   0 0 1     -0.076137     -0.582555     -0.582555      1.088974
 
-     2   2 0 0    -19.794027    -73.351606    -73.351606    126.909185
-     2   1 1 0      0.967873     -5.111130     -5.111130     11.190133
-     2   1 0 1     -0.512096     -1.956019     -1.956019      3.399941
-     2   0 2 0    -20.482536    -63.426988    -63.426988    106.371440
-     2   0 1 1      0.403777     14.817837     14.817837    -29.231898
-     2   0 0 2    -20.710831    -21.864052    -21.864052     23.017273
+     2   2 0 0    -19.793202    -73.350954    -73.350954    126.908705
+     2   1 1 0      0.967215     -5.111528     -5.111528     11.190271
+     2   1 0 1     -0.512119     -1.956287     -1.956287      3.400454
+     2   0 2 0    -20.483296    -63.426868    -63.426868    106.370440
+     2   0 1 1      0.404454     14.818274     14.818274    -29.232094
+     2   0 0 2    -20.710792    -21.864103    -21.864103     23.017414
 
 
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.340623  -1.422927   0.301876   -0.000046   0.001033  -0.003957
-   2 C       0.211654  -0.116338   0.098176   -0.010455   0.027381  -0.005486
-   3 H      -2.862566  -2.216494  -1.521496    0.002727   0.001720   0.003813
-   4 H      -3.832466  -0.123556   0.861796    0.001422  -0.004537  -0.002051
-   5 H      -2.260412  -2.957000   1.659225   -0.000988   0.004349  -0.004072
-   6 C       2.424757  -1.368673   0.600951   -0.010217   0.005419  -0.021617
-   7 H       2.436483  -2.938509   1.866298   -0.000794   0.018833   0.005214
-   8 H       4.162616  -0.304276   0.416261   -0.003805   0.001468  -0.001743
-   9 H       0.861957  -0.133508  -2.552934    0.021707  -0.047408  -0.020083
-  10 C       0.268585   2.442329  -0.776894   -0.005703  -0.010523   0.032391
-  11 H      -1.266220   3.686044  -0.213359    0.007498   0.003049   0.018398
-  12 H       2.111437   3.332921  -0.770983   -0.001347  -0.000782  -0.000807
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.11   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.12   |
-                 ----------------------------------------
- neb: finished bead                     6
- neb: final energy  -156.19890098345462     
- neb: running bead                     7
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
             General Information
             -------------------
           SCF calculation type: DFT
@@ -37753,9 +60407,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -37784,7 +60438,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -37796,329 +60450,707 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.340613  -1.422931   0.301859   -0.000045   0.001032  -0.003957
+   2 C       0.211671  -0.116376   0.098121   -0.010456   0.027379  -0.005488
+   3 H      -2.862574  -2.216492  -1.521501    0.002730   0.001720   0.003814
+   4 H      -3.832456  -0.123545   0.861801    0.001420  -0.004537  -0.002050
+   5 H      -2.260403  -2.956992   1.659219   -0.000987   0.004348  -0.004070
+   6 C       2.424758  -1.368647   0.600977   -0.010214   0.005414  -0.021622
+   7 H       2.436472  -2.938492   1.866280   -0.000795   0.018835   0.005220
+   8 H       4.162600  -0.304271   0.416261   -0.003808   0.001466  -0.001742
+   9 H       0.861949  -0.133522  -2.552877    0.021702  -0.047398  -0.020084
+  10 C       0.268574   2.442309  -0.776945   -0.005699  -0.010524   0.032397
+  11 H      -1.266221   3.686055  -0.213298    0.007496   0.003048   0.018390
+  12 H       2.111446   3.332918  -0.770978   -0.001345  -0.000784  -0.000809
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ neb: finished bead                     6
+ neb: final energy  -156.19890272040828     
+ neb: running bead                     7
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    252.7
-   Time prior to 1st pass:    252.7
+   Time after variat. SCF:     44.3
+   Time prior to 1st pass:     44.3
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215723
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.953D+05 #integrals = 8.911D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1150435
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
- Grid integrated density:      32.000032057092
+ Grid integrated density:      32.000032062617
  Requested integration accuracy:   0.10E-05
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2636904062 -2.77D+02  7.61D-04  8.45D-04   253.6
- Grid integrated density:      32.000032066668
+ d= 0,ls=0.0,diis     1   -156.2636892008 -2.77D+02  7.61D-04  8.45D-04    44.3
+ Grid integrated density:      32.000032071865
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     2   -156.2638808567 -1.90D-04  1.75D-04  2.31D-05   253.9
- Grid integrated density:      32.000032065642
+ d= 0,ls=0.0,diis     2   -156.2638796737 -1.90D-04  1.77D-04  2.38D-05    44.4
+ Grid integrated density:      32.000032071390
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     3   -156.2638813812 -5.24D-07  8.82D-05  2.81D-05   254.1
- Grid integrated density:      32.000032065130
+ d= 0,ls=0.0,diis     3   -156.2638800318 -3.58D-07  9.08D-05  2.99D-05    44.4
+ Grid integrated density:      32.000032070416
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     4   -156.2638847928 -3.41D-06  2.93D-05  1.20D-06   254.4
- Grid integrated density:      32.000032068928
+ d= 0,ls=0.0,diis     4   -156.2638836756 -3.64D-06  2.97D-05  1.24D-06    44.5
+ Grid integrated density:      32.000032074335
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     5   -156.2638849374 -1.45D-07  9.22D-06  3.39D-07   254.7
- Grid integrated density:      32.000032067782
- Requested integration accuracy:   0.10E-05
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2638849809 -4.35D-08  2.44D-06  9.35D-09   255.1
- Grid integrated density:      32.000032067867
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     7   -156.2638849825 -1.55D-09  1.58D-06  1.33D-09   256.2
+ d= 0,ls=0.0,diis     5   -156.2638838241 -1.48D-07  9.37D-06  3.56D-07    44.5
 
 
-         Total DFT energy =     -156.263884982494
-      One electron energy =     -447.865571684856
-           Coulomb energy =      195.163145796426
-    Exchange-Corr. energy =      -24.560922172132
- Nuclear repulsion energy =      120.999463078069
+         Total DFT energy =     -156.263883824056
+      One electron energy =     -447.865800942696
+           Coulomb energy =      195.163288078520
+    Exchange-Corr. energy =      -24.560913398580
+ Nuclear repulsion energy =      120.999542438701
 
- Numeric. integr. density =       32.000032067867
+ Numeric. integr. density =       32.000032074335
 
-     Total iterative time =      3.4s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
+ Vector    1  Occ=2.000000D+00  E=-1.013683D+01
+              MO Center=  1.3D-01, -8.3D-02,  1.1D-01, r^2= 4.9D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.981356   2 C  s                11      0.112207   2 C  s         
+    15     -0.102722   2 C  s                40     -0.096630  10 C  s         
+    30      0.031955   6 C  s                45      0.025401  10 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.013452D+01
+              MO Center=  1.6D-01,  1.2D+00, -5.0D-01, r^2= 5.0D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.981229  10 C  s                41      0.109557  10 C  s         
+    10      0.096776   2 C  s                45     -0.081695  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011677D+01
+              MO Center= -1.2D+00, -7.7D-01,  1.7D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.986039   1 C  s                 2      0.112627   1 C  s         
+     6     -0.095257   1 C  s         
+
  Vector    4  Occ=2.000000D+00  E=-1.008205D+01
               MO Center=  1.3D+00, -7.1D-01,  4.1D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985489   6 C  s         
+    25      0.985489   6 C  s                26      0.107213   6 C  s         
+    30     -0.082777   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.292222D-01
+ Vector    5  Occ=2.000000D+00  E=-8.292259D-01
               MO Center=  1.2D-01,  1.1D-02, -4.6D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.392945   2 C  s                45      0.231088  10 C  s         
-     6      0.190012   1 C  s                10     -0.169540   2 C  s         
-    11      0.166682   2 C  s         
+    15      0.392949   2 C  s                45      0.231082  10 C  s         
+     6      0.190013   1 C  s                10     -0.169541   2 C  s         
+    11      0.166682   2 C  s                30      0.149837   6 C  s         
+    40     -0.108398  10 C  s                41      0.108177  10 C  s         
+    26      0.099526   6 C  s                25     -0.090386   6 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.992831D-01
+ Vector    6  Occ=2.000000D+00  E=-6.992853D-01
               MO Center= -7.4D-01, -3.6D-01,  5.1D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.559220   1 C  s                45     -0.286068  10 C  s         
-     1     -0.183538   1 C  s                 2      0.173792   1 C  s         
+     6      0.559223   1 C  s                45     -0.286053  10 C  s         
+     1     -0.183539   1 C  s                 2      0.173794   1 C  s         
+    12     -0.130056   2 C  px               23      0.110079   5 H  s         
+    19      0.105996   3 H  s                21      0.105384   4 H  s         
+    30     -0.098067   6 C  s                40      0.097673  10 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.698126D-01
+ Vector    7  Occ=2.000000D+00  E=-6.698133D-01
               MO Center=  6.3D-01,  3.3D-03,  1.2D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.415375   6 C  s                45     -0.386077  10 C  s         
-    26      0.171487   6 C  s                25     -0.165885   6 C  s         
+    30      0.415365   6 C  s                45     -0.386087  10 C  s         
+    26      0.171486   6 C  s                25     -0.165884   6 C  s         
+    13     -0.147763   2 C  py               12      0.138209   2 C  px        
+    40      0.129204  10 C  s                41     -0.126937  10 C  s         
+    34      0.106105   7 H  s                36      0.088932   8 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.253139D-01
+ Vector    8  Occ=2.000000D+00  E=-5.253134D-01
               MO Center=  3.0D-01,  2.4D-01,  1.4D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.465087   2 C  s                45     -0.287261  10 C  s         
-    30     -0.264506   6 C  s                43     -0.207900  10 C  py        
-     6     -0.177161   1 C  s         
+    15      0.465084   2 C  s                45     -0.287270  10 C  s         
+    30     -0.264502   6 C  s                43     -0.207896  10 C  py        
+     6     -0.177164   1 C  s                 3      0.133336   1 C  px        
+    27     -0.131312   6 C  px               51     -0.126549  12 H  s         
+    10     -0.113803   2 C  s                49     -0.113881  11 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.706752D-01
+ Vector    9  Occ=2.000000D+00  E=-4.706774D-01
               MO Center= -7.7D-02,  8.8D-02, -1.0D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.160145   1 C  px               42     -0.153148  10 C  px        
+     3      0.160146   1 C  px               42     -0.153130  10 C  px        
+    49      0.148443  11 H  s                43      0.142822  10 C  py        
+    14      0.139459   2 C  pz               12     -0.126855   2 C  px        
+    19     -0.124234   3 H  s                 6     -0.122916   1 C  s         
+    16     -0.123159   2 C  px               15      0.118341   2 C  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.487879D-01
+ Vector   10  Occ=2.000000D+00  E=-4.487874D-01
               MO Center=  2.5D-01, -1.5D-01,  1.6D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.212198   6 C  px                4      0.196599   1 C  py        
-    30      0.195500   6 C  s                42     -0.179536  10 C  px        
-    12     -0.156305   2 C  px        
+    27      0.212193   6 C  px                4      0.196607   1 C  py        
+    30      0.195513   6 C  s                42     -0.179542  10 C  px        
+    12     -0.156313   2 C  px               51     -0.140430  12 H  s         
+    13      0.138906   2 C  py                8      0.137360   1 C  py        
+    23     -0.135444   5 H  s                16     -0.126931   2 C  px        
 
- Vector   11  Occ=2.000000D+00  E=-4.286108D-01
+ Vector   11  Occ=2.000000D+00  E=-4.286140D-01
               MO Center= -3.6D-01, -4.4D-01,  9.8D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.209866   1 C  pz               28      0.196066   6 C  py        
-     9      0.163182   1 C  pz               21      0.161466   4 H  s         
+     5      0.209854   1 C  pz               28      0.196076   6 C  py        
+     9      0.163173   1 C  pz               21      0.161467   4 H  s         
+    22      0.137232   4 H  s                 3     -0.131726   1 C  px        
+    32      0.129299   6 C  py               19     -0.127784   3 H  s         
+    34     -0.126976   7 H  s                13      0.120354   2 C  py        
 
- Vector   12  Occ=2.000000D+00  E=-3.880855D-01
+ Vector   12  Occ=2.000000D+00  E=-3.880893D-01
               MO Center= -3.1D-01, -3.5D-01, -5.2D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.257068   1 C  pz                9      0.207875   1 C  pz        
-    19     -0.174610   3 H  s                28     -0.166348   6 C  py        
-    20     -0.162472   3 H  s         
+     5      0.257083   1 C  pz                9      0.207887   1 C  pz        
+    19     -0.174619   3 H  s                28     -0.166336   6 C  py        
+    20     -0.162481   3 H  s                43     -0.145966  10 C  py        
+    23      0.132249   5 H  s                47     -0.131979  10 C  py        
+    12     -0.130810   2 C  px               24      0.129387   5 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.725731D-01
+ Vector   13  Occ=2.000000D+00  E=-3.725729D-01
               MO Center= -2.4D-01, -2.6D-01,  2.2D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.245624   1 C  py                8      0.199085   1 C  py        
-    42      0.185492  10 C  px               23     -0.178826   5 H  s         
-    24     -0.164853   5 H  s                27     -0.165072   6 C  px        
-    21      0.162654   4 H  s                22      0.155216   4 H  s         
+     4      0.245617   1 C  py                8      0.199081   1 C  py        
+    42      0.185482  10 C  px               23     -0.178815   5 H  s         
+    24     -0.164838   5 H  s                27     -0.165083   6 C  px        
+    21      0.162659   4 H  s                22      0.155222   4 H  s         
+    36     -0.138221   8 H  s                46      0.135858  10 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.516602D-01
+ Vector   14  Occ=2.000000D+00  E=-3.516617D-01
               MO Center=  1.8D-01,  4.0D-02,  3.7D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.248099   1 C  px               12     -0.248497   2 C  px        
-     7      0.193781   1 C  px               27      0.186287   6 C  px        
-    42      0.182641  10 C  px               52      0.180560  12 H  s         
-    37      0.167617   8 H  s                16     -0.162623   2 C  px        
-    51      0.154319  12 H  s         
+     3      0.248088   1 C  px               12     -0.248494   2 C  px        
+     7      0.193771   1 C  px               27      0.186278   6 C  px        
+    42      0.182668  10 C  px               52      0.180571  12 H  s         
+    37      0.167602   8 H  s                16     -0.162621   2 C  px        
+    51      0.154333  12 H  s                46      0.145707  10 C  px        
 
- Vector   15  Occ=2.000000D+00  E=-3.294790D-01
+ Vector   15  Occ=2.000000D+00  E=-3.294784D-01
               MO Center=  1.4D-01,  1.9D-01, -1.7D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.263859   2 C  py               44      0.221009  10 C  pz        
-    17      0.196724   2 C  py               39     -0.195785   9 H  s         
-    48      0.189775  10 C  pz               29      0.175406   6 C  pz        
-    43     -0.157529  10 C  py        
+    13      0.263870   2 C  py               44      0.220993  10 C  pz        
+    17      0.196730   2 C  py               39     -0.195787   9 H  s         
+    48      0.189760  10 C  pz               29      0.175411   6 C  pz        
+    43     -0.157552  10 C  py               33      0.149702   6 C  pz        
+    50     -0.146773  11 H  s                35      0.125727   7 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-1.996332D-01
+ Vector   16  Occ=2.000000D+00  E=-1.996358D-01
               MO Center=  6.8D-01, -1.4D-01, -5.5D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.334575   6 C  pz               18      0.302441   2 C  pz        
-    29      0.284612   6 C  pz               48     -0.267390  10 C  pz        
-    14      0.250043   2 C  pz               39      0.228866   9 H  s         
-    44     -0.229489  10 C  pz               32      0.222975   6 C  py        
-    28      0.199525   6 C  py        
+    33      0.334568   6 C  pz               18      0.302447   2 C  pz        
+    29      0.284607   6 C  pz               48     -0.267384  10 C  pz        
+    14      0.250049   2 C  pz               39      0.228876   9 H  s         
+    44     -0.229484  10 C  pz               32      0.222976   6 C  py        
+    28      0.199530   6 C  py               38      0.110919   9 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 2.644239D-02
+ Vector   17  Occ=0.000000D+00  E= 2.643322D-02
               MO Center=  1.4D-01,  4.6D-01, -1.1D+00, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.102564   9 H  s                45     -0.707517  10 C  s         
-    48      0.509133  10 C  pz               20      0.310214   3 H  s         
-    50      0.307102  11 H  s                 6     -0.265068   1 C  s         
-    18      0.255316   2 C  pz               44      0.246898  10 C  pz        
-    38      0.218720   9 H  s                15     -0.193465   2 C  s         
+    39      1.102550   9 H  s                45     -0.707699  10 C  s         
+    48      0.509240  10 C  pz               20      0.310052   3 H  s         
+    50      0.307191  11 H  s                 6     -0.265013   1 C  s         
+    18      0.255035   2 C  pz               44      0.246961  10 C  pz        
+    38      0.218733   9 H  s                15     -0.193436   2 C  s         
 
- Vector   18  Occ=0.000000D+00  E= 3.733215D-02
+ Vector   18  Occ=0.000000D+00  E= 3.733204D-02
               MO Center=  4.5D-01, -2.5D-01,  8.8D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.625349   2 C  pz               33     -0.507667   6 C  pz        
-    45      0.410816  10 C  s                20      0.352418   3 H  s         
-    14      0.341485   2 C  pz               32     -0.299727   6 C  py        
-    50     -0.278942  11 H  s                30      0.272412   6 C  s         
-    29     -0.260878   6 C  pz               48     -0.219448  10 C  pz        
+    18      0.625473   2 C  pz               33     -0.507727   6 C  pz        
+    45      0.410508  10 C  s                20      0.352571   3 H  s         
+    14      0.341542   2 C  pz               32     -0.299733   6 C  py        
+    50     -0.278795  11 H  s                30      0.272340   6 C  s         
+    29     -0.260882   6 C  pz               48     -0.219207  10 C  pz        
 
- Vector   19  Occ=0.000000D+00  E= 1.332877D-01
-              MO Center= -7.3D-03, -1.2D-01,  1.9D-01, r^2= 6.2D+00
+ Vector   19  Occ=0.000000D+00  E= 1.332885D-01
+              MO Center= -7.4D-03, -1.2D-01,  1.9D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.403248   1 C  s                24     -0.901253   5 H  s         
-    52     -0.887895  12 H  s                37     -0.685586   8 H  s         
-    22     -0.669154   4 H  s                45      0.626782  10 C  s         
-    30      0.596670   6 C  s                20     -0.485666   3 H  s         
-    47      0.487330  10 C  py               31      0.473832   6 C  px        
+     6      1.403305   1 C  s                24     -0.901235   5 H  s         
+    52     -0.887907  12 H  s                37     -0.685568   8 H  s         
+    22     -0.669215   4 H  s                45      0.626772  10 C  s         
+    30      0.596631   6 C  s                20     -0.485708   3 H  s         
+    47      0.487329  10 C  py               31      0.473814   6 C  px        
 
- Vector   20  Occ=0.000000D+00  E= 1.621298D-01
+ Vector   20  Occ=0.000000D+00  E= 1.621287D-01
               MO Center= -4.3D-01,  8.5D-01, -6.3D-02, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.190211  11 H  s                22      0.897739   4 H  s         
-    46      0.881208  10 C  px               52     -0.802201  12 H  s         
-     7      0.673532   1 C  px               39     -0.413913   9 H  s         
-    47     -0.388522  10 C  py               48     -0.384675  10 C  pz        
-    24     -0.335987   5 H  s                37     -0.336438   8 H  s         
+    50      1.190084  11 H  s                22      0.897997   4 H  s         
+    46      0.881169  10 C  px               52     -0.802213  12 H  s         
+     7      0.673560   1 C  px               39     -0.413895   9 H  s         
+    47     -0.388535  10 C  py               48     -0.384615  10 C  pz        
+    24     -0.336157   5 H  s                37     -0.336302   8 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.706302D-01
+ Vector   21  Occ=0.000000D+00  E= 1.706309D-01
               MO Center= -1.3D-01, -7.4D-01,  5.4D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.029470   5 H  s                 8      0.945388   1 C  py        
-    35      0.906002   7 H  s                22     -0.835540   4 H  s         
-    37     -0.780588   8 H  s                32      0.614329   6 C  py        
-    33     -0.388091   6 C  pz               47      0.264090  10 C  py        
-    52     -0.262159  12 H  s                 4      0.257465   1 C  py        
+    24      1.029423   5 H  s                 8      0.945343   1 C  py        
+    35      0.906042   7 H  s                22     -0.835357   4 H  s         
+    37     -0.780606   8 H  s                32      0.614322   6 C  py        
+    33     -0.388114   6 C  pz               47      0.263953  10 C  py        
+    52     -0.262287  12 H  s                 4      0.257453   1 C  py        
 
- Vector   22  Occ=0.000000D+00  E= 1.810064D-01
+ Vector   22  Occ=0.000000D+00  E= 1.810041D-01
               MO Center= -6.6D-01,  1.7D-01, -2.1D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.702644   1 C  s                45     -1.106264  10 C  s         
-    20     -1.078965   3 H  s                50      0.968467  11 H  s         
-    22     -0.713275   4 H  s                52      0.688018  12 H  s         
-    47     -0.535090  10 C  py               24     -0.506624   5 H  s         
-    37      0.394682   8 H  s                30     -0.384662   6 C  s         
+     6      1.702576   1 C  s                45     -1.106231  10 C  s         
+    20     -1.079020   3 H  s                50      0.968563  11 H  s         
+    22     -0.713069   4 H  s                52      0.687979  12 H  s         
+    47     -0.535173  10 C  py               24     -0.506617   5 H  s         
+    37      0.394704   8 H  s                30     -0.384616   6 C  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.027448D-01
+ Vector   23  Occ=0.000000D+00  E= 2.027478D-01
               MO Center=  7.6D-01,  6.8D-02,  1.0D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.453792   6 C  s                45     -1.434312  10 C  s         
-    37     -0.957424   8 H  s                35     -0.935338   7 H  s         
-    52      0.898105  12 H  s                20      0.694993   3 H  s         
-    50      0.651255  11 H  s                15      0.613062   2 C  s         
-     9      0.505961   1 C  pz                6     -0.468403   1 C  s         
+    30      1.453172   6 C  s                45     -1.434361  10 C  s         
+    37     -0.957113   8 H  s                35     -0.934993   7 H  s         
+    52      0.898053  12 H  s                20      0.695655   3 H  s         
+    50      0.651335  11 H  s                15      0.613401   2 C  s         
+     9      0.506599   1 C  pz                6     -0.468267   1 C  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.095340D-01
+ Vector   24  Occ=0.000000D+00  E= 2.095342D-01
               MO Center= -6.7D-01, -8.5D-01,  5.0D-02, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.280175   3 H  s                 9      1.168932   1 C  pz        
-    30     -1.172497   6 C  s                22     -0.840452   4 H  s         
-    24     -0.810520   5 H  s                35      0.620380   7 H  s         
-    37      0.621400   8 H  s                15      0.442893   2 C  s         
-    18     -0.322096   2 C  pz                5      0.304830   1 C  pz        
+    20      1.279730   3 H  s                 9      1.168620   1 C  pz        
+    30     -1.173342   6 C  s                22     -0.840403   4 H  s         
+    24     -0.810451   5 H  s                35      0.620850   7 H  s         
+    37      0.622018   8 H  s                15      0.442543   2 C  s         
+    18     -0.321886   2 C  pz                5      0.304746   1 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.431712D-01
+ Vector   25  Occ=0.000000D+00  E= 2.431729D-01
               MO Center=  2.4D-01, -2.4D-01,  3.7D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35     -1.035388   7 H  s                24      0.947167   5 H  s         
-    52     -0.871292  12 H  s                46      0.823228  10 C  px        
-    50      0.764571  11 H  s                37      0.760079   8 H  s         
-    22     -0.733143   4 H  s                 7     -0.650048   1 C  px        
-    32     -0.622744   6 C  py                8      0.592695   1 C  py        
+    35     -1.035424   7 H  s                24      0.947216   5 H  s         
+    52     -0.871273  12 H  s                46      0.823240  10 C  px        
+    50      0.764565  11 H  s                37      0.760038   8 H  s         
+    22     -0.733038   4 H  s                 7     -0.650143   1 C  px        
+    32     -0.622740   6 C  py                8      0.592595   1 C  py        
 
- Vector   26  Occ=0.000000D+00  E= 2.593684D-01
+ Vector   26  Occ=0.000000D+00  E= 2.593669D-01
               MO Center= -3.9D-01, -2.0D-01,  1.1D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.908024   2 C  s                 6     -1.208810   1 C  s         
-     7     -1.024034   1 C  px               45     -0.884537  10 C  s         
-    47      0.871977  10 C  py               30     -0.771128   6 C  s         
-    16     -0.743964   2 C  px                8     -0.708075   1 C  py        
-    35      0.571992   7 H  s                31      0.500407   6 C  px        
+    15      2.907959   2 C  s                 6     -1.208703   1 C  s         
+     7     -1.023954   1 C  px               45     -0.884595  10 C  s         
+    47      0.872021  10 C  py               30     -0.771205   6 C  s         
+    16     -0.743930   2 C  px                8     -0.708103   1 C  py        
+    35      0.572142   7 H  s                31      0.500375   6 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.531681D-01
+ Vector   27  Occ=0.000000D+00  E= 3.531684D-01
               MO Center=  3.6D-01,  1.5D-01, -2.2D-02, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.838557   2 C  py               45     -1.620515  10 C  s         
-    16      1.545487   2 C  px               47      1.521152  10 C  py        
-    32     -1.342458   6 C  py                7      1.170732   1 C  px        
-    15      1.104875   2 C  s                37      1.090222   8 H  s         
-     6      1.057348   1 C  s                35     -0.995881   7 H  s         
+    17      1.838562   2 C  py               45     -1.620430  10 C  s         
+    16      1.545429   2 C  px               47      1.521103  10 C  py        
+    32     -1.342490   6 C  py                7      1.170746   1 C  px        
+    15      1.104714   2 C  s                37      1.090300   8 H  s         
+     6      1.057345   1 C  s                35     -0.995973   7 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.235855D-01
+ Vector   28  Occ=0.000000D+00  E= 4.235915D-01
               MO Center=  1.0D+00, -5.1D-01,  3.0D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.812667   6 C  s                16     -2.484633   2 C  px        
-    31     -2.439722   6 C  px               15     -2.040965   2 C  s         
-    17      1.652705   2 C  py               32      1.084482   6 C  py        
-     8     -0.846367   1 C  py               46      0.842043  10 C  px        
-    18     -0.804697   2 C  pz               52     -0.724514  12 H  s         
+    30      2.812746   6 C  s                16     -2.484691   2 C  px        
+    31     -2.439765   6 C  px               15     -2.041121   2 C  s         
+    17      1.652628   2 C  py               32      1.084505   6 C  py        
+     8     -0.846369   1 C  py               46      0.842027  10 C  px        
+    18     -0.804721   2 C  pz               52     -0.724492  12 H  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.469364D-01
+ Vector   29  Occ=0.000000D+00  E= 6.469366D-01
               MO Center= -4.9D-01,  6.3D-02, -1.0D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.573112   1 C  py               46     -0.485603  10 C  px        
-     4     -0.458697   1 C  py               42      0.415182  10 C  px        
-    47     -0.408496  10 C  py               23      0.377499   5 H  s         
-     9     -0.355772   1 C  pz               43      0.330703  10 C  py        
-    27     -0.324349   6 C  px               21     -0.301776   4 H  s         
+     8      0.573096   1 C  py               46     -0.485597  10 C  px        
+     4     -0.458701   1 C  py               42      0.415199  10 C  px        
+    47     -0.408471  10 C  py               23      0.377493   5 H  s         
+     9     -0.355800   1 C  pz               43      0.330690  10 C  py        
+    27     -0.324337   6 C  px               21     -0.301769   4 H  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.761498D-01
+              MO Center= -4.2D-01, -5.1D-01,  2.5D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.949503   1 C  px                3     -0.676239   1 C  px        
+    16      0.581240   2 C  px               46     -0.508496  10 C  px        
+    32     -0.473421   6 C  py                9     -0.383401   1 C  pz        
+     6      0.375550   1 C  s                15     -0.372632   2 C  s         
+    31     -0.330275   6 C  px               39      0.311520   9 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.202720D-01
+              MO Center= -2.0D-01, -1.2D-01,  1.5D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.654172   1 C  py                7      0.597255   1 C  px        
+    16      0.550704   2 C  px               15     -0.533251   2 C  s         
+    48      0.467924  10 C  pz                9      0.449365   1 C  pz        
+    44     -0.445812  10 C  pz               47     -0.415980  10 C  py        
+    14     -0.397938   2 C  pz                3     -0.384949   1 C  px        
+
+ Vector   32  Occ=0.000000D+00  E= 7.383039D-01
+              MO Center= -3.1D-02,  2.8D-01, -1.4D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.758445  10 C  py                9      0.648639   1 C  pz        
+    44      0.506388  10 C  pz               48     -0.456269  10 C  pz        
+    16     -0.443997   2 C  px               43     -0.423520  10 C  py        
+    29     -0.361629   6 C  pz                5     -0.355842   1 C  pz        
+    17      0.335777   2 C  py               33      0.331868   6 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.848241D-01
+              MO Center=  6.2D-01,  2.1D-02, -4.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.123867   2 C  pz               39      0.891692   9 H  s         
+    33     -0.728672   6 C  pz               38     -0.660822   9 H  s         
+     9     -0.569146   1 C  pz               14     -0.481863   2 C  pz        
+    29      0.482269   6 C  pz               31      0.422236   6 C  px        
+    45      0.338235  10 C  s                51     -0.307022  12 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 7.947146D-01
+              MO Center=  4.5D-01, -4.0D-01,  3.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.791323   1 C  pz               29      0.656067   6 C  pz        
+    33     -0.625613   6 C  pz               16     -0.479655   2 C  px        
+    28      0.479268   6 C  py               32     -0.458900   6 C  py        
+     5     -0.358455   1 C  pz               19      0.356386   3 H  s         
+    30      0.325721   6 C  s                47     -0.319135  10 C  py        
+
+ Vector   35  Occ=0.000000D+00  E= 8.010402D-01
+              MO Center=  3.1D-01,  8.0D-01, -2.1D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.981651  10 C  pz               47      0.959637  10 C  py        
+    16     -0.805318   2 C  px               30      0.799147   6 C  s         
+    44     -0.766361  10 C  pz               18     -0.587226   2 C  pz        
+    17      0.541774   2 C  py                8     -0.500942   1 C  py        
+    39      0.495794   9 H  s                43     -0.376865  10 C  py        
+
+ Vector   36  Occ=0.000000D+00  E= 8.549859D-01
+              MO Center=  1.7D-01, -2.5D-01,  2.7D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.100246   2 C  py               47      0.888334  10 C  py        
+    18     -0.811252   2 C  pz                7      0.635940   1 C  px        
+    13     -0.594526   2 C  py               34      0.504068   7 H  s         
+    45     -0.459108  10 C  s                14      0.443544   2 C  pz        
+     8      0.388345   1 C  py               16      0.379402   2 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.677193D-01
+              MO Center=  6.6D-01, -3.9D-01,  3.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.823312   2 C  px                7      0.699932   1 C  px        
+    12     -0.685746   2 C  px               36     -0.589183   8 H  s         
+    31      0.554188   6 C  px               27     -0.427264   6 C  px        
+    34     -0.383419   7 H  s                17      0.362329   2 C  py        
+    48     -0.340867  10 C  pz               39     -0.335481   9 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.090604D-01
+              MO Center= -3.8D-01, -8.2D-02, -1.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.590898   2 C  py                8     -1.306506   1 C  py        
+    30      0.879828   6 C  s                16     -0.749092   2 C  px        
+    22      0.713254   4 H  s                45     -0.689625  10 C  s         
+    50      0.671369  11 H  s                48     -0.639261  10 C  pz        
+     7      0.636011   1 C  px               39     -0.587294   9 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.726542D-01
+              MO Center=  3.9D-01,  4.0D-01, -3.2D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.459584   2 C  px               46     -1.265584  10 C  px        
+    52      0.938207  12 H  s                30     -0.848501   6 C  s         
+     6      0.817109   1 C  s                32     -0.685271   6 C  py        
+    37      0.643663   8 H  s                39     -0.612790   9 H  s         
+    50     -0.540595  11 H  s                42      0.533921  10 C  px        
+
+ Vector   40  Occ=0.000000D+00  E= 9.925007D-01
+              MO Center= -5.5D-01, -3.0D-01, -1.3D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.155347   1 C  pz               17      0.924787   2 C  py        
+    24     -0.905256   5 H  s                46     -0.874512  10 C  px        
+     8     -0.862439   1 C  py               20      0.805644   3 H  s         
+    45     -0.769619  10 C  s                 7      0.676054   1 C  px        
+     5     -0.612720   1 C  pz               18     -0.596860   2 C  pz        
+
+ Vector   41  Occ=0.000000D+00  E= 1.023162D+00
+              MO Center= -2.4D-01,  4.0D-01, -2.4D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.017235  11 H  s                46      0.903166  10 C  px        
+    32      0.727306   6 C  py               49     -0.669269  11 H  s         
+    18     -0.658903   2 C  pz               16     -0.628922   2 C  px        
+    17     -0.599845   2 C  py               20      0.583216   3 H  s         
+     6     -0.525509   1 C  s                52     -0.501966  12 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.061072D+00
+              MO Center= -4.9D-01, -4.4D-01,  1.6D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.121641   4 H  s                32      1.086584   6 C  py        
+    35      0.915827   7 H  s                37     -0.832394   8 H  s         
+    20     -0.769997   3 H  s                 8     -0.706619   1 C  py        
+    21     -0.620288   4 H  s                46     -0.622214  10 C  px        
+    50     -0.594762  11 H  s                31      0.573660   6 C  px        
+
+ Vector   43  Occ=0.000000D+00  E= 1.078054D+00
+              MO Center=  3.9D-01, -5.4D-01,  2.2D-02, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      1.112144   8 H  s                35     -0.895279   7 H  s         
+    20     -0.852296   3 H  s                32     -0.719801   6 C  py        
+    31     -0.703002   6 C  px               33      0.614228   6 C  pz        
+    19      0.575159   3 H  s                52     -0.526935  12 H  s         
+    36     -0.511219   8 H  s                39      0.490696   9 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.091825D+00
+              MO Center= -8.2D-01, -7.1D-01,  3.0D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.919516   5 H  s                24     -0.759015   5 H  s         
+    46      0.717788  10 C  px               32     -0.664610   6 C  py        
+    21     -0.586797   4 H  s                31     -0.511484   6 C  px        
+    22      0.450776   4 H  s                17     -0.426532   2 C  py        
+    45      0.383909  10 C  s                37      0.374027   8 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.131431D+00
+              MO Center= -7.0D-01,  2.8D-01, -2.3D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.293055   2 C  py               47      1.058222  10 C  py        
+    24      0.861821   5 H  s                52     -0.816973  12 H  s         
+    50     -0.735988  11 H  s                46      0.703540  10 C  px        
+    49      0.674374  11 H  s                30      0.613879   6 C  s         
+     9     -0.559528   1 C  pz                7      0.554181   1 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.139413D+00
+              MO Center=  7.1D-01, -1.7D-02,  1.5D-01, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.011410   6 C  px               35     -0.964309   7 H  s         
+    47     -0.833542  10 C  py               17     -0.829186   2 C  py        
+    37     -0.754858   8 H  s                52      0.737686  12 H  s         
+    51     -0.703762  12 H  s                24      0.672369   5 H  s         
+    32     -0.644050   6 C  py               33      0.536463   6 C  pz        
+
+ Vector   47  Occ=0.000000D+00  E= 1.188616D+00
+              MO Center=  2.4D-01,  3.2D-01, -8.4D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      3.088914   2 C  px               30     -1.870464   6 C  s         
+    31      1.164507   6 C  px               46     -1.013097  10 C  px        
+     6      0.915899   1 C  s                15      0.902973   2 C  s         
+    17     -0.890276   2 C  py               45      0.745950  10 C  s         
+    18      0.735245   2 C  pz               12     -0.688343   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.468098D+00
+              MO Center=  3.7D-01, -4.7D-01,  1.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.102913   2 C  px               17      1.802060   2 C  py        
+    45     -1.752371  10 C  s                30     -1.719989   6 C  s         
+    32     -1.405571   6 C  py               31     -0.857279   6 C  px        
+    26      0.827274   6 C  s                37      0.811257   8 H  s         
+     7      0.799200   1 C  px               11      0.727312   2 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.506216D+00
+              MO Center=  8.1D-01, -5.5D-01,  2.9D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.560145   2 C  py               30      2.429419   6 C  s         
+     6      1.596303   1 C  s                45     -1.485364  10 C  s         
+    18     -1.436324   2 C  pz               32     -1.346617   6 C  py        
+    26     -1.175306   6 C  s                31     -1.149662   6 C  px        
+    35     -1.024894   7 H  s                33      0.923589   6 C  pz        
+
+ Vector   50  Occ=0.000000D+00  E= 1.722384D+00
+              MO Center=  2.2D-01,  7.1D-01, -1.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      3.647296  10 C  s                15     -2.001410   2 C  s         
+     6      1.754326   1 C  s                41     -1.702693  10 C  s         
+    30     -0.978987   6 C  s                17     -0.888514   2 C  py        
+     2     -0.681079   1 C  s                16      0.675839   2 C  px        
+    52     -0.678162  12 H  s                47     -0.646942  10 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.843909D+00
+              MO Center=  1.3D-01, -2.8D-01,  1.2D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      3.423133   2 C  s                30     -3.431769   6 C  s         
+     6      2.757741   1 C  s                16      2.250973   2 C  px        
+    45     -2.233972  10 C  s                11     -1.215204   2 C  s         
+     2     -1.156831   1 C  s                32     -1.135097   6 C  py        
+    26      1.024505   6 C  s                17      0.923998   2 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.069726D+00
+              MO Center= -4.4D-01, -3.1D-01, -7.5D-02, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.096832   1 C  s                15     -3.747932   2 C  s         
+    30      1.630392   6 C  s                 2     -1.470579   1 C  s         
+    11      1.368671   2 C  s                17      1.175233   2 C  py        
+    45     -0.988571  10 C  s                 7      0.854228   1 C  px        
+    41      0.746729  10 C  s                16      0.655926   2 C  px        
 
 
  center of mass
  --------------
- x =   0.12561006 y =  -0.17223563 z =   0.06881984
+ x =   0.12561484 y =  -0.17223879 z =   0.06881679
 
  moments of inertia (a.u.)
  ------------------
-         194.469277478719         -18.987212210370         -10.905696770949
-         -18.987212210370         231.128335868996          57.049391099109
-         -10.905696770949          57.049391099109         349.416547275328
+         194.469485168506         -18.987130459118         -10.906848911678
+         -18.987130459118         231.128327092403          57.049554636365
+         -10.906848911678          57.049554636365         349.415913910514
 
      Multipole analysis of the density
      ---------------------------------
@@ -38127,19 +61159,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.270314     -1.713795     -1.713795      3.157276
-     1   0 1 0      0.079100      2.809715      2.809715     -5.540330
-     1   0 0 1     -0.033262     -0.885707     -0.885707      1.738152
+     1   1 0 0     -0.270280     -1.713839     -1.713839      3.157398
+     1   0 1 0      0.079123      2.809767      2.809767     -5.540410
+     1   0 0 1     -0.033120     -0.885597     -0.885597      1.738074
 
-     2   2 0 0    -19.557933    -72.484505    -72.484505    125.411077
-     2   1 1 0      0.689531     -6.091848     -6.091848     12.873227
-     2   1 0 1     -0.343336     -3.271474     -3.271474      6.199613
-     2   0 2 0    -19.632030    -60.919161    -60.919161    102.206291
-     2   0 1 1      0.231800     17.686393     17.686393    -35.140985
-     2   0 0 2    -21.135194    -24.683987    -24.683987     28.232780
+     2   2 0 0    -19.557782    -72.484284    -72.484284    125.410786
+     2   1 1 0      0.689387     -6.091886     -6.091886     12.873158
+     2   1 0 1     -0.343266     -3.271727     -3.271727      6.200188
+     2   0 2 0    -19.631636    -60.918896    -60.918896    102.206156
+     2   0 1 1      0.231730     17.686331     17.686331    -35.140932
+     2   0 0 2    -21.135418    -24.684181    -24.684181     28.232944
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -38160,28 +61253,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.316449  -1.457862   0.321516   -0.001335   0.000672  -0.006947
-   2 C       0.240319  -0.180296   0.223391   -0.008535   0.023433  -0.043356
-   3 H      -2.871174  -2.181539  -1.531337   -0.000639  -0.000265   0.003926
-   4 H      -3.794415  -0.162531   0.934065    0.002324  -0.003545  -0.002365
-   5 H      -2.241457  -3.038008   1.620747    0.001365   0.006363  -0.004206
-   6 C       2.413104  -1.343939   0.768148   -0.002526  -0.001697  -0.025383
-   7 H       2.424651  -2.973510   1.952039   -0.003169   0.019499   0.003486
-   8 H       4.173233  -0.318622   0.545708   -0.002998   0.001888  -0.001524
-   9 H       0.623954   0.372265  -2.728228    0.026479  -0.087099   0.000817
-  10 C       0.311441   2.298028  -0.959209   -0.013225   0.023506   0.047485
-  11 H      -1.189223   3.617955  -0.303648    0.002136   0.012992   0.028834
-  12 H       2.141220   3.248071  -0.874273    0.000123   0.004252  -0.000768
+   1 C      -2.316439  -1.457867   0.321506   -0.001334   0.000671  -0.006949
+   2 C       0.240335  -0.180320   0.223370   -0.008525   0.023421  -0.043356
+   3 H      -2.871182  -2.181538  -1.531347   -0.000638  -0.000264   0.003927
+   4 H      -3.794406  -0.162523   0.934070    0.002320  -0.003543  -0.002364
+   5 H      -2.241450  -3.038004   1.620740    0.001366   0.006364  -0.004205
+   6 C       2.413110  -1.343928   0.768172   -0.002527  -0.001692  -0.025379
+   7 H       2.424641  -2.973500   1.952026   -0.003170   0.019503   0.003484
+   8 H       4.173220  -0.318616   0.545713   -0.003003   0.001885  -0.001525
+   9 H       0.623939   0.372258  -2.728223    0.026478  -0.087092   0.000823
+  10 C       0.311432   2.298030  -0.959217   -0.013224   0.023499   0.047473
+  11 H      -1.189221   3.617960  -0.303610    0.002133   0.012996   0.028837
+  12 H       2.141223   3.248061  -0.874281    0.000124   0.004254  -0.000766
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.04   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.22   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     7
- neb: final energy  -156.26388498249435     
+ neb: final energy  -156.26388382405571     
  neb: running bead                     8
 
                                  NWChem DFT Module
@@ -38191,6 +61284,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -38207,9 +61310,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -38238,7 +61341,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -38250,314 +61353,574 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    258.5
-   Time prior to 1st pass:    258.5
+   Time after variat. SCF:     44.8
+   Time prior to 1st pass:     44.8
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215683
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.940D+05 #integrals = 8.889D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     2  moved=     2  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1150171
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3295506514 -2.77D+02  6.84D-04  9.03D-04   259.3
- d= 0,ls=0.0,diis     2   -156.3297286133 -1.78D-04  1.95D-04  4.02D-05   259.6
- d= 0,ls=0.0,diis     3   -156.3297295672 -9.54D-07  8.87D-05  3.95D-05   260.0
- d= 0,ls=0.0,diis     4   -156.3297344923 -4.93D-06  1.29D-05  2.70D-07   261.6
- d= 0,ls=0.0,diis     5   -156.3297345324 -4.00D-08  4.54D-06  3.44D-08   262.4
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3297345356 -3.30D-09  1.79D-06  1.37D-08   262.7
- d= 0,ls=0.0,diis     7   -156.3297345375 -1.81D-09  6.19D-07  2.29D-10   263.0
+ d= 0,ls=0.0,diis     1   -156.3295493786 -2.77D+02  6.84D-04  9.03D-04    44.8
+ d= 0,ls=0.0,diis     2   -156.3297273678 -1.78D-04  1.96D-04  4.04D-05    44.9
+ d= 0,ls=0.0,diis     3   -156.3297283119 -9.44D-07  8.91D-05  3.98D-05    44.9
+ d= 0,ls=0.0,diis     4   -156.3297332858 -4.97D-06  1.22D-05  2.57D-07    44.9
+ d= 0,ls=0.0,diis     5   -156.3297333256 -3.99D-08  3.89D-06  1.86D-08    45.0
 
 
-         Total DFT energy =     -156.329734537460
-      One electron energy =     -447.706467323270
-           Coulomb energy =      195.120796923469
-    Exchange-Corr. energy =      -24.600651303999
- Nuclear repulsion energy =      120.856587166340
+         Total DFT energy =     -156.329733325616
+      One electron energy =     -447.706730486381
+           Coulomb energy =      195.121085501908
+    Exchange-Corr. energy =      -24.600662946243
+ Nuclear repulsion energy =      120.856574605101
 
- Numeric. integr. density =       31.999973297189
+ Numeric. integr. density =       31.999973298551
 
-     Total iterative time =      4.5s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009017D+01
+ Vector    1  Occ=2.000000D+00  E=-1.012696D+01
+              MO Center=  1.4D-01, -1.2D-01,  1.4D-01, r^2= 3.4D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.984853   2 C  s                11      0.111053   2 C  s         
+    15     -0.098523   2 C  s                40     -0.039803  10 C  s         
+    30      0.033252   6 C  s                 1     -0.028683   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.012056D+01
+              MO Center=  1.8D-01,  1.2D+00, -5.8D-01, r^2= 4.3D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.984679  10 C  s                41      0.111909  10 C  s         
+    45     -0.091087  10 C  s                 1     -0.041622   1 C  s         
+    10      0.038746   2 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011390D+01
+              MO Center= -1.2D+00, -7.9D-01,  1.8D-01, r^2= 4.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.985050   1 C  s                 2      0.112450   1 C  s         
+     6     -0.094928   1 C  s                40      0.039764  10 C  s         
+    10      0.029894   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009018D+01
               MO Center=  1.3D+00, -7.0D-01,  5.0D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985385   6 C  s         
+    25      0.985385   6 C  s                26      0.106944   6 C  s         
+    30     -0.082540   6 C  s                15      0.025432   2 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.191752D-01
+ Vector    5  Occ=2.000000D+00  E=-8.191688D-01
               MO Center=  1.2D-01, -2.9D-02, -1.6D-02, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.351629   2 C  s                45      0.255169  10 C  s         
-     6      0.203886   1 C  s                30      0.173489   6 C  s         
-    11      0.168616   2 C  s                10     -0.165154   2 C  s         
+    15      0.351622   2 C  s                45      0.255169  10 C  s         
+     6      0.203887   1 C  s                30      0.173497   6 C  s         
+    11      0.168614   2 C  s                10     -0.165153   2 C  s         
+    40     -0.109113  10 C  s                41      0.107198  10 C  s         
+    26      0.105450   6 C  s                25     -0.095146   6 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.957140D-01
+ Vector    6  Occ=2.000000D+00  E=-6.957094D-01
               MO Center= -6.9D-01, -2.8D-01, -1.9D-03, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.546960   1 C  s                45     -0.342340  10 C  s         
-     1     -0.178344   1 C  s                 2      0.168425   1 C  s         
+     6      0.546956   1 C  s                45     -0.342344  10 C  s         
+     1     -0.178343   1 C  s                 2      0.168424   1 C  s         
+    12     -0.117870   2 C  px               40      0.112126  10 C  s         
+    23      0.107690   5 H  s                41     -0.105232  10 C  s         
+    19      0.101879   3 H  s                21      0.101807   4 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.753777D-01
+ Vector    7  Occ=2.000000D+00  E=-6.753753D-01
               MO Center=  6.1D-01, -7.1D-02,  1.3D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.418457   6 C  s                45     -0.374693  10 C  s         
-    26      0.174637   6 C  s                25     -0.167450   6 C  s         
+    30      0.418462   6 C  s                45     -0.374689  10 C  s         
+    26      0.174638   6 C  s                25     -0.167451   6 C  s         
+    12      0.144444   2 C  px                6     -0.133209   1 C  s         
+    13     -0.125624   2 C  py               40      0.122930  10 C  s         
+    41     -0.118673  10 C  s                34      0.104340   7 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.184134D-01
+ Vector    8  Occ=2.000000D+00  E=-5.184112D-01
               MO Center=  3.5D-01, -1.8D-02,  1.1D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.470031   2 C  s                30     -0.260750   6 C  s         
-    45     -0.247282  10 C  s                 6     -0.183842   1 C  s         
-    43     -0.178768  10 C  py               27     -0.165758   6 C  px        
-     3      0.150462   1 C  px        
+    15      0.470027   2 C  s                30     -0.260745   6 C  s         
+    45     -0.247277  10 C  s                 6     -0.183840   1 C  s         
+    43     -0.178770  10 C  py               27     -0.165761   6 C  px        
+     3      0.150459   1 C  px               10     -0.125989   2 C  s         
+    11      0.124824   2 C  s                36     -0.119161   8 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.630105D-01
-              MO Center= -4.3D-03,  2.5D-01, -1.6D-01, r^2= 3.1D+00
+ Vector    9  Occ=2.000000D+00  E=-4.630070D-01
+              MO Center= -4.2D-03,  2.5D-01, -1.6D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.199494  10 C  py               49      0.164591  11 H  s         
+    43      0.199486  10 C  py               49      0.164595  11 H  s         
+    14      0.146545   2 C  pz               47      0.136448  10 C  py        
+     5      0.128956   1 C  pz                3      0.125190   1 C  px        
+    27     -0.123319   6 C  px               50      0.123615  11 H  s         
+    19     -0.119734   3 H  s                38     -0.115430   9 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.470118D-01
+ Vector   10  Occ=2.000000D+00  E=-4.470098D-01
               MO Center=  2.7D-01, -1.8D-01,  1.7D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.196308   1 C  py               12     -0.196358   2 C  px        
-    42     -0.195187  10 C  px               27      0.190415   6 C  px        
-    30      0.171689   6 C  s         
+     4      0.196306   1 C  py               12     -0.196348   2 C  px        
+    42     -0.195188  10 C  px               27      0.190417   6 C  px        
+    30      0.171677   6 C  s                16     -0.146523   2 C  px        
+    51     -0.142318  12 H  s                46     -0.141591  10 C  px        
+    23     -0.138144   5 H  s                 8      0.136380   1 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.351505D-01
+ Vector   11  Occ=2.000000D+00  E=-4.351472D-01
               MO Center=  3.4D-02, -2.8D-01,  8.5D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.218991   6 C  py               44      0.176313  10 C  pz        
-    21      0.150824   4 H  s         
+    28      0.218991   6 C  py               44      0.176316  10 C  pz        
+    21      0.150822   4 H  s                 3     -0.142930   1 C  px        
+    13      0.142762   2 C  py               32      0.143103   6 C  py        
+    34     -0.141694   7 H  s                 4      0.131848   1 C  py        
+    39     -0.132293   9 H  s                38     -0.129896   9 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.938332D-01
+ Vector   12  Occ=2.000000D+00  E=-3.938279D-01
               MO Center= -8.0D-01, -3.1D-01, -1.9D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.308891   1 C  pz                9      0.246226   1 C  pz        
-    19     -0.211787   3 H  s                20     -0.195187   3 H  s         
+     5      0.308881   1 C  pz                9      0.246220   1 C  pz        
+    19     -0.211784   3 H  s                20     -0.195188   3 H  s         
+    43     -0.139781  10 C  py               44     -0.128765  10 C  pz        
+    47     -0.126298  10 C  py               49     -0.124676  11 H  s         
+    38      0.119089   9 H  s                21      0.108941   4 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.713180D-01
+ Vector   13  Occ=2.000000D+00  E=-3.713160D-01
               MO Center= -3.1D-01, -4.8D-01,  2.9D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.225632   1 C  py               27     -0.199175   6 C  px        
-    23     -0.189107   5 H  s                 8      0.184503   1 C  py        
-    24     -0.174651   5 H  s                 3     -0.168456   1 C  px        
-    21      0.162324   4 H  s                22      0.159021   4 H  s         
+     4      0.225631   1 C  py               27     -0.199167   6 C  px        
+    23     -0.189117   5 H  s                 8      0.184500   1 C  py        
+    24     -0.174664   5 H  s                 3     -0.168446   1 C  px        
+    21      0.162314   4 H  s                22      0.159012   4 H  s         
+    36     -0.146542   8 H  s                37     -0.146033   8 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.501194D-01
+ Vector   14  Occ=2.000000D+00  E=-3.501167D-01
               MO Center=  7.3D-02,  3.2D-01, -1.2D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.251809   2 C  px               42      0.238259  10 C  px        
-     3      0.231843   1 C  px               52      0.208985  12 H  s         
-    46      0.195196  10 C  px               51      0.187468  12 H  s         
-     7      0.180514   1 C  px               27      0.167276   6 C  px        
-    16     -0.155867   2 C  px        
+    12     -0.251817   2 C  px               42      0.238244  10 C  px        
+     3      0.231855   1 C  px               52      0.208979  12 H  s         
+    46      0.195183  10 C  px               51      0.187461  12 H  s         
+     7      0.180523   1 C  px               27      0.167287   6 C  px        
+    16     -0.155874   2 C  px               37      0.126853   8 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.262628D-01
+ Vector   15  Occ=2.000000D+00  E=-3.262598D-01
               MO Center=  3.0D-01,  1.5D-01, -8.2D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.279983   2 C  py               44      0.238501  10 C  pz        
-    17      0.206759   2 C  py               48      0.196189  10 C  pz        
-    43     -0.176822  10 C  py               35      0.167055   7 H  s         
-    39     -0.159505   9 H  s                29      0.156701   6 C  pz        
+    13      0.279986   2 C  py               44      0.238505  10 C  pz        
+    17      0.206762   2 C  py               48      0.196196  10 C  pz        
+    43     -0.176825  10 C  py               35      0.167048   7 H  s         
+    39     -0.159514   9 H  s                29      0.156699   6 C  pz        
+    34      0.146939   7 H  s                28     -0.137572   6 C  py        
 
- Vector   16  Occ=2.000000D+00  E=-2.282118D-01
+ Vector   16  Occ=2.000000D+00  E=-2.282078D-01
               MO Center=  6.5D-01, -3.2D-01,  1.4D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.319750   6 C  pz               18      0.315517   2 C  pz        
-    14      0.288750   2 C  pz               29      0.288595   6 C  pz        
-    32      0.210432   6 C  py               28      0.198046   6 C  py        
-    39      0.172881   9 H  s                44     -0.153630  10 C  pz        
+    33      0.319757   6 C  pz               18      0.315509   2 C  pz        
+    14      0.288742   2 C  pz               29      0.288599   6 C  pz        
+    32      0.210437   6 C  py               28      0.198050   6 C  py        
+    39      0.172888   9 H  s                44     -0.153629  10 C  pz        
+    48     -0.146444  10 C  pz               20      0.120059   3 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.945645D-02
+ Vector   17  Occ=0.000000D+00  E= 3.945986D-02
               MO Center=  4.8D-01, -4.1D-01,  1.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.607773   2 C  pz               33     -0.535053   6 C  pz        
-    20      0.410426   3 H  s                14      0.347531   2 C  pz        
-    39      0.326982   9 H  s                32     -0.324705   6 C  py        
-    29     -0.268493   6 C  pz               17      0.242214   2 C  py        
-    28     -0.171347   6 C  py               22     -0.165447   4 H  s         
+    18      0.607782   2 C  pz               33     -0.535042   6 C  pz        
+    20      0.410439   3 H  s                14      0.347532   2 C  pz        
+    39      0.327008   9 H  s                32     -0.324703   6 C  py        
+    29     -0.268488   6 C  pz               17      0.242210   2 C  py        
+    28     -0.171344   6 C  py               22     -0.165453   4 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 9.487620D-02
+ Vector   18  Occ=0.000000D+00  E= 9.487437D-02
               MO Center= -1.8D-01,  6.2D-01, -8.0D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.222647  10 C  s                39     -1.072702   9 H  s         
-     6      0.699831   1 C  s                50     -0.693722  11 H  s         
-    48     -0.525625  10 C  pz               22     -0.490618   4 H  s         
-    20     -0.453542   3 H  s                30      0.361460   6 C  s         
-     7     -0.340929   1 C  px               15      0.264886   2 C  s         
+    45      1.222621  10 C  s                39     -1.072742   9 H  s         
+     6      0.699762   1 C  s                50     -0.693662  11 H  s         
+    48     -0.525674  10 C  pz               22     -0.490582   4 H  s         
+    20     -0.453496   3 H  s                30      0.361447   6 C  s         
+     7     -0.340905   1 C  px               15      0.264863   2 C  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.398256D-01
+ Vector   19  Occ=0.000000D+00  E= 1.398267D-01
               MO Center=  3.2D-01, -8.1D-02,  8.4D-02, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.073998   1 C  s                24     -0.993362   5 H  s         
-    52     -0.976473  12 H  s                37     -0.682032   8 H  s         
-    46      0.619056  10 C  px               30      0.580528   6 C  s         
-    39      0.488241   9 H  s                31      0.485081   6 C  px        
-    35     -0.454526   7 H  s                 8     -0.351860   1 C  py        
+     6      1.074041   1 C  s                24     -0.993346   5 H  s         
+    52     -0.976438  12 H  s                37     -0.682061   8 H  s         
+    46      0.618997  10 C  px               30      0.580601   6 C  s         
+    39      0.488264   9 H  s                31      0.485082   6 C  px        
+    35     -0.454573   7 H  s                 8     -0.351843   1 C  py        
 
- Vector   20  Occ=0.000000D+00  E= 1.698073D-01
+ Vector   20  Occ=0.000000D+00  E= 1.698098D-01
               MO Center=  5.2D-01, -3.2D-01,  3.5D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.988255   7 H  s                37     -0.843358   8 H  s         
-    24      0.773210   5 H  s                52     -0.645228  12 H  s         
-    32      0.624313   6 C  py               50      0.603168  11 H  s         
-     8      0.573235   1 C  py               46      0.533731  10 C  px        
-    48     -0.414083  10 C  pz               33     -0.411301   6 C  pz        
+    35      0.988218   7 H  s                37     -0.843422   8 H  s         
+    24      0.773173   5 H  s                52     -0.645323  12 H  s         
+    32      0.624316   6 C  py               50      0.603189  11 H  s         
+     8      0.573173   1 C  py               46      0.533794  10 C  px        
+    48     -0.414075  10 C  pz               33     -0.411278   6 C  pz        
 
- Vector   21  Occ=0.000000D+00  E= 1.738640D-01
+ Vector   21  Occ=0.000000D+00  E= 1.738647D-01
               MO Center= -1.0D+00,  1.2D-01, -3.9D-02, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.429922   4 H  s                 6     -1.081492   1 C  s         
-    39     -0.797257   9 H  s                 8     -0.680379   1 C  py        
-    45      0.652025  10 C  s                 7      0.545603   1 C  px        
-    52     -0.517486  12 H  s                50      0.505736  11 H  s         
-    46      0.456357  10 C  px               47     -0.429009  10 C  py        
+    22      1.429923   4 H  s                 6     -1.081516   1 C  s         
+    39     -0.797126   9 H  s                 8     -0.680422   1 C  py        
+    45      0.651953  10 C  s                 7      0.545597   1 C  px        
+    52     -0.517478  12 H  s                50      0.505720  11 H  s         
+    46      0.456350  10 C  px               47     -0.428981  10 C  py        
 
- Vector   22  Occ=0.000000D+00  E= 1.831003D-01
+ Vector   22  Occ=0.000000D+00  E= 1.831029D-01
               MO Center= -5.5D-01,  1.7D-01, -2.7D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.460247   1 C  s                50      1.160804  11 H  s         
-    20     -1.090052   3 H  s                45     -0.849201  10 C  s         
-    47     -0.674867  10 C  py               24     -0.585693   5 H  s         
-    30     -0.513691   6 C  s                37      0.479513   8 H  s         
-    48     -0.449156  10 C  pz               52      0.439451  12 H  s         
+     6      1.460232   1 C  s                50      1.160894  11 H  s         
+    20     -1.089997   3 H  s                45     -0.849212  10 C  s         
+    47     -0.674868  10 C  py               24     -0.585723   5 H  s         
+    30     -0.513715   6 C  s                37      0.479453   8 H  s         
+    48     -0.449173  10 C  pz               52      0.439353  12 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.018812D-01
+ Vector   23  Occ=0.000000D+00  E= 2.018820D-01
               MO Center=  1.2D+00, -8.4D-03,  3.6D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.757448   6 C  s                45     -1.275240  10 C  s         
-    37     -1.084575   8 H  s                35     -1.052779   7 H  s         
-    52      0.894772  12 H  s                50      0.600625  11 H  s         
-     6     -0.505777   1 C  s                17      0.387393   2 C  py        
-    48     -0.368911  10 C  pz               31      0.324058   6 C  px        
+    30      1.757459   6 C  s                45     -1.275261  10 C  s         
+    37     -1.084554   8 H  s                35     -1.052799   7 H  s         
+    52      0.894811  12 H  s                50      0.600610  11 H  s         
+     6     -0.505734   1 C  s                17      0.387378   2 C  py        
+    48     -0.368853  10 C  pz               31      0.324033   6 C  px        
 
- Vector   24  Occ=0.000000D+00  E= 2.099452D-01
+ Vector   24  Occ=0.000000D+00  E= 2.099462D-01
               MO Center= -1.1D+00, -5.2D-01, -2.6D-01, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.392777   3 H  s                 9      1.215171   1 C  pz        
-    22     -0.892124   4 H  s                24     -0.677057   5 H  s         
-    50      0.574083  11 H  s                15      0.524707   2 C  s         
-    39     -0.524323   9 H  s                45     -0.482745  10 C  s         
-    30     -0.406783   6 C  s                48     -0.397357  10 C  pz        
+    20      1.392755   3 H  s                 9      1.215175   1 C  pz        
+    22     -0.892156   4 H  s                24     -0.677061   5 H  s         
+    50      0.574089  11 H  s                15      0.524694   2 C  s         
+    39     -0.524242   9 H  s                45     -0.482862  10 C  s         
+    30     -0.406690   6 C  s                48     -0.397317  10 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.381333D-01
+ Vector   25  Occ=0.000000D+00  E= 2.381366D-01
               MO Center=  1.3D-01, -3.2D-01,  3.7D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.062304   5 H  s                35     -0.972141   7 H  s         
-    52     -0.858060  12 H  s                46      0.787699  10 C  px        
-    22     -0.715446   4 H  s                50      0.701028  11 H  s         
-     8      0.664119   1 C  py               37      0.664778   8 H  s         
-    45      0.633264  10 C  s                 7     -0.603852   1 C  px        
+    24      1.062288   5 H  s                35     -0.972139   7 H  s         
+    52     -0.858085  12 H  s                46      0.787721  10 C  px        
+    22     -0.715463   4 H  s                50      0.701069  11 H  s         
+     8      0.664142   1 C  py               37      0.664814   8 H  s         
+    45      0.633240  10 C  s                 7     -0.603815   1 C  px        
 
- Vector   26  Occ=0.000000D+00  E= 2.619560D-01
+ Vector   26  Occ=0.000000D+00  E= 2.619619D-01
               MO Center= -3.5D-01, -1.3D-01, -3.6D-03, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.924904   2 C  s                 6     -1.153851   1 C  s         
-     7     -1.033884   1 C  px               45     -1.019093  10 C  s         
-    47      0.986890  10 C  py               30     -0.737351   6 C  s         
-    16     -0.697273   2 C  px                8     -0.643376   1 C  py        
-    31      0.414340   6 C  px               35      0.386809   7 H  s         
+    15      2.924977   2 C  s                 6     -1.153874   1 C  s         
+     7     -1.033900   1 C  px               45     -1.019109  10 C  s         
+    47      0.986884  10 C  py               30     -0.737353   6 C  s         
+    16     -0.697269   2 C  px                8     -0.643381   1 C  py        
+    31      0.414346   6 C  px               35      0.386745   7 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.463615D-01
-              MO Center=  3.5D-01,  5.2D-03,  1.3D-02, r^2= 4.8D+00
+ Vector   27  Occ=0.000000D+00  E= 3.463672D-01
+              MO Center=  3.5D-01,  5.3D-03,  1.3D-02, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.810472   2 C  py               45     -1.507890  10 C  s         
-    16      1.460630   2 C  px               47      1.328021  10 C  py        
-    32     -1.294273   6 C  py                7      1.210777   1 C  px        
-    37      1.151101   8 H  s                 6      1.132301   1 C  s         
-    35     -1.069678   7 H  s                18     -0.716224   2 C  pz        
+    17      1.810515   2 C  py               45     -1.507888  10 C  s         
+    16      1.460664   2 C  px               47      1.328052  10 C  py        
+    32     -1.294259   6 C  py                7      1.210829   1 C  px        
+    37      1.151065   8 H  s                 6      1.132345   1 C  s         
+    35     -1.069664   7 H  s                18     -0.716220   2 C  pz        
 
- Vector   28  Occ=0.000000D+00  E= 4.301860D-01
+ Vector   28  Occ=0.000000D+00  E= 4.301906D-01
               MO Center=  1.1D+00, -5.7D-01,  3.9D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.940681   6 C  s                16     -2.588767   2 C  px        
-    31     -2.489552   6 C  px               15     -2.296598   2 C  s         
-    17      1.465531   2 C  py               32      1.160542   6 C  py        
-    18     -0.948094   2 C  pz                8     -0.854161   1 C  py        
-    46      0.825900  10 C  px               33     -0.766724   6 C  pz        
+    30      2.940664   6 C  s                16     -2.588769   2 C  px        
+    31     -2.489540   6 C  px               15     -2.296543   2 C  s         
+    17      1.465552   2 C  py               32      1.160546   6 C  py        
+    18     -0.948108   2 C  pz                8     -0.854177   1 C  py        
+    46      0.825914  10 C  px               33     -0.766745   6 C  pz        
 
- Vector   29  Occ=0.000000D+00  E= 6.481127D-01
+ Vector   29  Occ=0.000000D+00  E= 6.481151D-01
               MO Center= -5.1D-01,  1.3D-01, -1.8D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.588584   1 C  py               46     -0.529343  10 C  px        
-     4     -0.464912   1 C  py               47     -0.464636  10 C  py        
-    42      0.452244  10 C  px                9     -0.382641   1 C  pz        
-    15     -0.368944   2 C  s                23      0.367781   5 H  s         
-    51      0.328932  12 H  s                43      0.300233  10 C  py        
+     8      0.588572   1 C  py               46     -0.529357  10 C  px        
+     4     -0.464906   1 C  py               47     -0.464584  10 C  py        
+    42      0.452244  10 C  px                9     -0.382620   1 C  pz        
+    15     -0.368920   2 C  s                23      0.367783   5 H  s         
+    51      0.328940  12 H  s                43      0.300221  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.825740D-01
+              MO Center= -4.0D-01, -5.8D-01,  1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.006270   1 C  px                3     -0.699149   1 C  px        
+    16      0.677573   2 C  px               32     -0.468046   6 C  py        
+    46     -0.460348  10 C  px                6      0.391640   1 C  s         
+    15     -0.391560   2 C  s                31     -0.383907   6 C  px        
+    27      0.343753   6 C  px               30     -0.266612   6 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.230801D-01
+              MO Center= -5.0D-02, -5.1D-01,  3.6D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.618132   1 C  py                9      0.607753   1 C  pz        
+    14     -0.457187   2 C  pz               33      0.447268   6 C  pz        
+    29     -0.430489   6 C  pz                7      0.384731   1 C  px        
+    16      0.373612   2 C  px               28     -0.368414   6 C  py        
+     5     -0.362089   1 C  pz               19      0.359448   3 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.258137D-01
+              MO Center=  3.3D-01,  5.4D-01, -3.0D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.015110  10 C  py               16     -0.697945   2 C  px        
+    43     -0.575114  10 C  py               17      0.535167   2 C  py        
+    30      0.507963   6 C  s                44      0.500716  10 C  pz        
+    15      0.481957   2 C  s                48     -0.466818  10 C  pz        
+     9      0.414794   1 C  pz               29     -0.398567   6 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.732720D-01
+              MO Center=  3.1D-01,  2.5D-01, -1.9D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.837797   2 C  pz               47     -0.833963  10 C  py        
+    48     -0.829115  10 C  pz               33     -0.690168   6 C  pz        
+    44      0.615046  10 C  pz               29      0.532621   6 C  pz        
+     8      0.498083   1 C  py               17     -0.460696   2 C  py        
+    30     -0.449491   6 C  s                45      0.439905  10 C  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.040208D-01
+              MO Center=  1.7D-01, -1.5D-01,  1.2D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.992068   2 C  px               30     -0.919621   6 C  s         
+     9     -0.851955   1 C  pz               17     -0.623722   2 C  py        
+    32      0.585209   6 C  py               18      0.576675   2 C  pz        
+    28     -0.547741   6 C  py               45      0.492163  10 C  s         
+    46     -0.451861  10 C  px                6      0.414924   1 C  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.339144D-01
+              MO Center=  3.7D-01,  5.1D-01,  3.1D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.756420   2 C  py               47      0.686358  10 C  py        
+    13     -0.611323   2 C  py                9     -0.551100   1 C  pz        
+    33     -0.480729   6 C  pz               39      0.482688   9 H  s         
+    18      0.468620   2 C  pz               49     -0.423707  11 H  s         
+    51     -0.413035  12 H  s                16      0.353216   2 C  px        
+
+ Vector   36  Occ=0.000000D+00  E= 8.605094D-01
+              MO Center=  9.8D-01, -6.8D-01,  5.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.738591   2 C  pz               34     -0.692801   7 H  s         
+    47     -0.626704  10 C  py               17     -0.572966   2 C  py        
+    36     -0.563706   8 H  s                31      0.497986   6 C  px        
+    14     -0.435916   2 C  pz               13      0.358490   2 C  py        
+    45      0.343365  10 C  s                 9     -0.324794   1 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.691148D-01
+              MO Center= -1.3D-01, -3.1D-01,  2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.868162   2 C  pz                7     -0.784329   1 C  px        
+    16     -0.678109   2 C  px               12      0.594337   2 C  px        
+    17     -0.523678   2 C  py                8     -0.502332   1 C  py        
+    48      0.472335  10 C  pz               14     -0.438475   2 C  pz        
+    39      0.430837   9 H  s                33     -0.401864   6 C  pz        
+
+ Vector   38  Occ=0.000000D+00  E= 9.236822D-01
+              MO Center= -2.8D-01, -4.7D-02, -2.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.392361   2 C  py                8     -1.225307   1 C  py        
+    48     -1.010960  10 C  pz               16     -0.907039   2 C  px        
+    30      0.867301   6 C  s                 7      0.724610   1 C  px        
+    22      0.716811   4 H  s                39     -0.704003   9 H  s         
+    47     -0.704873  10 C  py               50      0.677940  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.823945D-01
+              MO Center=  4.8D-01,  5.1D-01, -3.1D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.542709  10 C  px               16     -1.206928   2 C  px        
+    52     -1.107921  12 H  s                 6     -0.898717   1 C  s         
+    17     -0.884441   2 C  py               37     -0.800682   8 H  s         
+    32      0.796029   6 C  py               42     -0.737130  10 C  px        
+    50      0.715320  11 H  s                 9     -0.655551   1 C  pz        
+
+ Vector   40  Occ=0.000000D+00  E= 9.913854D-01
+              MO Center= -6.4D-01, -3.2D-01, -2.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.983302   1 C  pz               20      0.815697   3 H  s         
+    18     -0.792238   2 C  pz               30      0.783678   6 C  s         
+    16     -0.734532   2 C  px                8     -0.708581   1 C  py        
+    24     -0.666301   5 H  s                19     -0.548916   3 H  s         
+    32      0.535561   6 C  py               38     -0.514702   9 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.024514D+00
+              MO Center= -3.9D-01,  4.3D-01, -1.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      0.786424  11 H  s                49     -0.713078  11 H  s         
+    39     -0.656249   9 H  s                18     -0.603210   2 C  pz        
+    24      0.559884   5 H  s                46      0.555553  10 C  px        
+     8      0.513327   1 C  py               20     -0.409569   3 H  s         
+    21     -0.411119   4 H  s                38      0.397913   9 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.061131D+00
+              MO Center=  1.7D-01, -3.6D-01,  3.1D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.188758   6 C  py               37     -1.107879   8 H  s         
+    35      1.076378   7 H  s                22      0.962684   4 H  s         
+    31      0.775367   6 C  px               46     -0.741015  10 C  px        
+     8     -0.692295   1 C  py               50     -0.675705  11 H  s         
+    28     -0.586741   6 C  py               52      0.541490  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.078197D+00
+              MO Center= -1.7D-01, -3.4D-01, -4.0D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.030123   3 H  s                39     -0.830350   9 H  s         
+    19     -0.703189   3 H  s                37     -0.683697   8 H  s         
+    35      0.664683   7 H  s                16     -0.574502   2 C  px        
+    22     -0.537641   4 H  s                38      0.514149   9 H  s         
+    51     -0.498359  12 H  s                 6     -0.491088   1 C  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.088096D+00
+              MO Center= -7.7D-01, -5.0D-01,  2.9D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.853127   5 H  s                46      0.726902  10 C  px        
+    24     -0.656590   5 H  s                21     -0.626342   4 H  s         
+    31     -0.621628   6 C  px               32     -0.616085   6 C  py        
+    22      0.579099   4 H  s                37      0.480082   8 H  s         
+    49      0.390958  11 H  s                27      0.344556   6 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.126683D+00
+              MO Center= -9.1D-01, -2.6D-01,  1.8D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.136581   5 H  s                17      0.885982   2 C  py        
+    30      0.760988   6 C  s                16     -0.747557   2 C  px        
+    46      0.744248  10 C  px                6     -0.725011   1 C  s         
+    23     -0.675546   5 H  s                49      0.663665  11 H  s         
+    47      0.656870  10 C  py                9     -0.602099   1 C  pz        
+
+ Vector   46  Occ=0.000000D+00  E= 1.142456D+00
+              MO Center=  1.0D+00,  1.9D-01,  6.1D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31     -1.136863   6 C  px               47      1.057953  10 C  py        
+    17      1.042301   2 C  py               35      0.980111   7 H  s         
+    52     -0.962757  12 H  s                16     -0.858943   2 C  px        
+    37      0.813987   8 H  s                32      0.719275   6 C  py        
+    51      0.669560  12 H  s                33     -0.613030   6 C  pz        
+
+ Vector   47  Occ=0.000000D+00  E= 1.183884D+00
+              MO Center=  4.8D-02,  2.6D-01, -2.2D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.739159   2 C  px               30     -1.720579   6 C  s         
+    31      1.066164   6 C  px               45      0.917956  10 C  s         
+    17     -0.836177   2 C  py               15      0.772737   2 C  s         
+    18      0.748714   2 C  pz                8      0.697981   1 C  py        
+    12     -0.625966   2 C  px                6      0.613285   1 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.450260D+00
+              MO Center=  4.7D-01, -4.3D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.492277   6 C  s                16     -1.280022   2 C  px        
+    26     -1.274661   6 C  s                11     -0.896082   2 C  s         
+    15      0.777741   2 C  s                37     -0.728791   8 H  s         
+    45      0.656102  10 C  s                 2     -0.627521   1 C  s         
+     7     -0.570622   1 C  px               35     -0.541925   7 H  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.491320D+00
+              MO Center=  7.5D-01, -4.9D-01,  3.0D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.180745   2 C  py               32     -2.136095   6 C  py        
+    45     -2.025586  10 C  s                16      1.925864   2 C  px        
+     6      1.510670   1 C  s                18     -1.433514   2 C  pz        
+    31     -1.434892   6 C  px               33      1.078443   6 C  pz        
+    35     -0.887995   7 H  s                30      0.704101   6 C  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.772058D+00
+              MO Center=  1.9D-01, -1.1D-01,  2.5D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.782833   1 C  s                30     -2.694787   6 C  s         
+    45      2.163288  10 C  s                16      1.586292   2 C  px        
+     2     -1.189162   1 C  s                41     -1.170593  10 C  s         
+    26      1.064793   6 C  s                32     -0.797878   6 C  py        
+    31      0.543782   6 C  px               24     -0.502744   5 H  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.843974D+00
+              MO Center=  4.1D-01,  2.1D-01,  6.6D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.045064   2 C  s                45     -3.210114  10 C  s         
+    30     -3.115628   6 C  s                11     -1.644317   2 C  s         
+    16      1.317786   2 C  px               41      1.117988  10 C  s         
+    26      0.750564   6 C  s                31      0.737058   6 C  px        
+    48     -0.692731  10 C  pz               47      0.659611  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.052646D+00
+              MO Center= -6.3D-01, -1.5D-01, -9.5D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.509303   1 C  s                45     -2.729609  10 C  s         
+    15     -1.982931   2 C  s                17      1.855835   2 C  py        
+     2     -1.617258   1 C  s                16      1.331506   2 C  px        
+    41      1.190529  10 C  s                 7      0.882376   1 C  px        
+    30      0.838937   6 C  s                11      0.760374   2 C  s         
 
 
  center of mass
  --------------
- x =   0.14193795 y =  -0.20619181 z =   0.08442107
+ x =   0.14194057 y =  -0.20618828 z =   0.08442481
 
  moments of inertia (a.u.)
  ------------------
-         199.304883516032         -21.362860952969         -15.928327831548
-         -21.362860952969         238.118343128190          65.382624151587
-         -15.928327831548          65.382624151587         342.729612931830
+         199.305528416621         -21.362506299497         -15.928615453513
+         -21.362506299497         238.117171939208          65.382367839756
+         -15.928615453513          65.382367839756         342.729853726633
 
      Multipole analysis of the density
      ---------------------------------
@@ -38566,19 +61929,80 @@ File balance: exchanges=     2  moved=     2  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.193459     -1.883557     -1.883557      3.573655
-     1   0 1 0      0.056360      3.231306      3.231306     -6.406251
-     1   0 0 1     -0.056166     -1.096083     -1.096083      2.136001
+     1   1 0 0     -0.193545     -1.883633     -1.883633      3.573722
+     1   0 1 0      0.056415      3.231288      3.231288     -6.406161
+     1   0 0 1     -0.056174     -1.096135     -1.096135      2.136096
 
-     2   2 0 0    -19.316518    -71.682355    -71.682355    124.048192
-     2   1 1 0      0.539651     -6.782220     -6.782220     14.104091
-     2   1 0 1     -0.169209     -4.812064     -4.812064      9.454920
-     2   0 2 0    -19.523670    -59.992861    -59.992861    100.462051
-     2   0 1 1     -0.054582     20.388837     20.388837    -40.832255
-     2   0 0 2    -20.804372    -27.375471    -27.375471     33.946570
+     2   2 0 0    -19.316906    -71.682339    -71.682339    124.047773
+     2   1 1 0      0.539754     -6.782089     -6.782089     14.103932
+     2   1 0 1     -0.169251     -4.812202     -4.812202      9.455153
+     2   0 2 0    -19.523846    -59.993176    -59.993176    100.462505
+     2   0 1 1     -0.054537     20.388805     20.388805    -40.832147
+     2   0 0 2    -20.804520    -27.375507    -27.375507     33.946494
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -38599,28 +62023,28 @@ File balance: exchanges=     2  moved=     2  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.287319  -1.503000   0.336452   -0.000959   0.000197  -0.006170
-   2 C       0.266584  -0.227548   0.259345   -0.004469   0.011320  -0.031350
-   3 H      -2.889161  -2.137878  -1.540938   -0.001862  -0.001019   0.002805
-   4 H      -3.740187  -0.216792   1.032111    0.002613  -0.002603  -0.002173
-   5 H      -2.209328  -3.142138   1.565529    0.001600   0.005729  -0.003395
-   6 C       2.411615  -1.327805   0.938574   -0.003006  -0.001290  -0.018667
-   7 H       2.402356  -3.006337   2.066293   -0.003616   0.015338   0.002026
-   8 H       4.189532  -0.334291   0.725022   -0.002533   0.001214  -0.001317
-   9 H       0.349549   0.871970  -2.903504    0.018943  -0.064651   0.003044
-  10 C       0.340810   2.201099  -1.100955   -0.008967   0.019656   0.029966
-  11 H      -1.101501   3.558601  -0.390789    0.002011   0.012000   0.026098
-  12 H       2.182252   3.144131  -1.018222    0.000243   0.004109  -0.000868
+   1 C      -2.287307  -1.502997   0.336455   -0.000955   0.000200  -0.006163
+   2 C       0.266587  -0.227546   0.259335   -0.004471   0.011321  -0.031353
+   3 H      -2.889170  -2.137880  -1.540945   -0.001863  -0.001021   0.002800
+   4 H      -3.740178  -0.216796   1.032113    0.002614  -0.002603  -0.002173
+   5 H      -2.209322  -3.142142   1.565520    0.001600   0.005729  -0.003395
+   6 C       2.411616  -1.327809   0.938578   -0.003003  -0.001294  -0.018664
+   7 H       2.402350  -3.006338   2.066300   -0.003617   0.015340   0.002025
+   8 H       4.189531  -0.334287   0.725038   -0.002534   0.001214  -0.001318
+   9 H       0.349531   0.871969  -2.903525    0.018943  -0.064656   0.003039
+  10 C       0.340808   2.201118  -1.100932   -0.008968   0.019668   0.029976
+  11 H      -1.101498   3.558599  -0.390783    0.002014   0.011996   0.026096
+  12 H       2.182253   3.144122  -1.018236    0.000240   0.004106  -0.000869
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     8
- neb: final energy  -156.32973453746001     
+ neb: final energy  -156.32973332561551     
  neb: running bead                     9
 
                                  NWChem DFT Module
@@ -38630,6 +62054,16 @@ File balance: exchanges=     2  moved=     2  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -38646,9 +62080,9 @@ File balance: exchanges=     2  moved=     2  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -38677,7 +62111,7 @@ File balance: exchanges=     2  moved=     2  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -38689,313 +62123,574 @@ File balance: exchanges=     2  moved=     2  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    263.8
-   Time prior to 1st pass:    263.8
+   Time after variat. SCF:     45.3
+   Time prior to 1st pass:     45.3
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 172677
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.929D+05 #integrals = 8.862D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =    920802
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3631541499 -2.77D+02  3.09D-04  1.84D-04   264.6
- d= 0,ls=0.0,diis     2   -156.3631869482 -3.28D-05  6.92D-05  4.99D-06   264.9
- d= 0,ls=0.0,diis     3   -156.3631870291 -8.09D-08  3.34D-05  5.60D-06   265.2
- d= 0,ls=0.0,diis     4   -156.3631877042 -6.75D-07  9.77D-06  1.71D-07   265.6
- d= 0,ls=0.0,diis     5   -156.3631877200 -1.58D-08  3.52D-06  6.95D-08   265.9
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3631877291 -9.13D-09  4.69D-07  2.26D-10   266.2
- d= 0,ls=0.0,diis     7   -156.3631877292 -4.36D-11  1.27D-07  1.33D-11   266.5
+ d= 0,ls=0.0,diis     1   -156.3631535787 -2.77D+02  3.09D-04  1.84D-04    45.4
+ d= 0,ls=0.0,diis     2   -156.3631863934 -3.28D-05  6.94D-05  5.01D-06    45.4
+ d= 0,ls=0.0,diis     3   -156.3631864721 -7.86D-08  3.35D-05  5.64D-06    45.4
+ d= 0,ls=0.0,diis     4   -156.3631871525 -6.80D-07  9.77D-06  1.71D-07    45.5
 
 
-         Total DFT energy =     -156.363187729169
-      One electron energy =     -446.454911272504
-           Coulomb energy =      194.507313306450
-    Exchange-Corr. energy =      -24.610429399285
- Nuclear repulsion energy =      120.194839636170
+         Total DFT energy =     -156.363187152510
+      One electron energy =     -446.454411316374
+           Coulomb energy =      194.506789715386
+    Exchange-Corr. energy =      -24.610411788647
+ Nuclear repulsion energy =      120.194846237125
 
- Numeric. integr. density =       32.000003769133
+ Numeric. integr. density =       32.000003767194
 
-     Total iterative time =      2.8s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009626D+01
+ Vector    1  Occ=2.000000D+00  E=-1.012584D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.2D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985289   2 C  s                11      0.110324   2 C  s         
+    15     -0.096679   2 C  s                30      0.033805   6 C  s         
+     1     -0.027526   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011296D+01
+              MO Center= -7.9D-01, -2.5D-01, -5.9D-02, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.828853   1 C  s                40     -0.535148  10 C  s         
+     2      0.096038   1 C  s                 6     -0.085504   1 C  s         
+    41     -0.063236  10 C  s                45      0.059157  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011237D+01
+              MO Center= -2.1D-01,  5.6D-01, -3.9D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.828151  10 C  s                 1      0.533923   1 C  s         
+    41      0.093339  10 C  s                45     -0.074982  10 C  s         
+     2      0.058859   1 C  s                 6     -0.043112   1 C  s         
+    10      0.034889   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009621D+01
               MO Center=  1.3D+00, -7.0D-01,  5.9D-01, r^2= 3.0D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985242   6 C  s         
+    25      0.985244   6 C  s                26      0.106673   6 C  s         
+    30     -0.081981   6 C  s                15      0.025539   2 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.096380D-01
+ Vector    5  Occ=2.000000D+00  E=-8.096496D-01
               MO Center=  1.2D-01, -8.7D-02,  2.4D-02, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.333383   2 C  s                45      0.253367  10 C  s         
-     6      0.222914   1 C  s                30      0.191011   6 C  s         
-    11      0.170989   2 C  s                10     -0.163024   2 C  s         
+    15      0.333395   2 C  s                45      0.253404  10 C  s         
+     6      0.222901   1 C  s                30      0.190971   6 C  s         
+    11      0.170993   2 C  s                10     -0.163025   2 C  s         
+    26      0.110140   6 C  s                40     -0.105584  10 C  s         
+    41      0.104028  10 C  s                25     -0.099627   6 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.926032D-01
-              MO Center= -5.8D-01, -1.1D-01, -1.0D-01, r^2= 2.7D+00
+ Vector    6  Occ=2.000000D+00  E=-6.926129D-01
+              MO Center= -5.8D-01, -1.1D-01, -1.1D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.512811   1 C  s                45     -0.408432  10 C  s         
-     1     -0.167031   1 C  s                 2      0.157620   1 C  s         
+     6      0.512742   1 C  s                45     -0.408552  10 C  s         
+     1     -0.167009   1 C  s                 2      0.157598   1 C  s         
+    40      0.132864  10 C  s                41     -0.124635  10 C  s         
+    13     -0.105647   2 C  py               23      0.101749   5 H  s         
+    12     -0.098062   2 C  px               19      0.094640   3 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.780474D-01
+ Vector    7  Occ=2.000000D+00  E=-6.780484D-01
               MO Center=  5.1D-01, -1.6D-01,  1.5D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.416570   6 C  s                45     -0.342054  10 C  s         
-     6     -0.213487   1 C  s                26      0.174853   6 C  s         
-    25     -0.166442   6 C  s                12      0.153386   2 C  px        
+    30      0.416571   6 C  s                45     -0.341905  10 C  s         
+     6     -0.213656   1 C  s                26      0.174859   6 C  s         
+    25     -0.166450   6 C  s                12      0.153431   2 C  px        
+    40      0.111557  10 C  s                41     -0.107044  10 C  s         
+    13     -0.099874   2 C  py               34      0.099659   7 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.177751D-01
+ Vector    8  Occ=2.000000D+00  E=-5.177772D-01
               MO Center=  4.3D-01, -2.3D-01,  2.0D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.470114   2 C  s                30     -0.272190   6 C  s         
-    45     -0.211403  10 C  s                 6     -0.184997   1 C  s         
-    27     -0.179084   6 C  px        
+    15      0.470118   2 C  s                30     -0.272192   6 C  s         
+    45     -0.211412  10 C  s                 6     -0.185009   1 C  s         
+    27     -0.179040   6 C  px                3      0.149293   1 C  px        
+    43     -0.149288  10 C  py               11      0.136059   2 C  s         
+    10     -0.133108   2 C  s                36     -0.126719   8 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.519046D-01
+ Vector    9  Occ=2.000000D+00  E=-4.519092D-01
               MO Center=  2.5D-01, -5.7D-02,  9.9D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.185151  10 C  py               28      0.174029   6 C  py        
+    43     -0.185217  10 C  py               28      0.173928   6 C  py        
+    49     -0.149136  11 H  s                 3     -0.141418   1 C  px        
+    27      0.132657   6 C  px               36      0.128842   8 H  s         
+    34     -0.125414   7 H  s                45     -0.122524  10 C  s         
+    14     -0.121015   2 C  pz               47     -0.120769  10 C  py        
 
- Vector   10  Occ=2.000000D+00  E=-4.456677D-01
+ Vector   10  Occ=2.000000D+00  E=-4.456726D-01
               MO Center=  2.9D-01, -1.7D-01,  1.1D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.200930   2 C  px               42      0.191039  10 C  px        
-    27     -0.168625   6 C  px                4     -0.167644   1 C  py        
+    12      0.200934   2 C  px               42      0.191080  10 C  px        
+    27     -0.168626   6 C  px                4     -0.167629   1 C  py        
+    51      0.148052  12 H  s                30     -0.146519   6 C  s         
+    16      0.140682   2 C  px               46      0.138707  10 C  px        
+    23      0.135501   5 H  s                28      0.133729   6 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.395393D-01
+ Vector   11  Occ=2.000000D+00  E=-4.395466D-01
               MO Center= -2.2D-01,  1.4D-01, -2.1D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.237504  10 C  pz               38     -0.166687   9 H  s         
-    48      0.166036  10 C  pz                4      0.161812   1 C  py        
+    44      0.237511  10 C  pz               38     -0.166682   9 H  s         
+    48      0.166037  10 C  pz                4      0.161783   1 C  py        
+    13      0.146822   2 C  py               39     -0.147217   9 H  s         
+    21      0.141601   4 H  s                28      0.126827   6 C  py        
+    22      0.124583   4 H  s                 8      0.118206   1 C  py        
 
- Vector   12  Occ=2.000000D+00  E=-3.915920D-01
+ Vector   12  Occ=2.000000D+00  E=-3.915989D-01
               MO Center= -9.0D-01, -1.4D-01, -2.5D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.294416   1 C  pz                9      0.234283   1 C  pz        
-    19     -0.202364   3 H  s                20     -0.186033   3 H  s         
-    44     -0.164924  10 C  pz        
+     5      0.294423   1 C  pz                9      0.234289   1 C  pz        
+    19     -0.202371   3 H  s                20     -0.186040   3 H  s         
+    44     -0.164912  10 C  pz               21      0.149940   4 H  s         
+    43     -0.142166  10 C  py               49     -0.137056  11 H  s         
+    22      0.133916   4 H  s                48     -0.134419  10 C  pz        
 
- Vector   13  Occ=2.000000D+00  E=-3.698239D-01
+ Vector   13  Occ=2.000000D+00  E=-3.698255D-01
               MO Center= -3.5D-01, -5.5D-01,  2.7D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.220903   1 C  py               23     -0.201822   5 H  s         
-    24     -0.189351   5 H  s                27     -0.190236   6 C  px        
-     8      0.180400   1 C  py                3     -0.162170   1 C  px        
+     4      0.220944   1 C  py               23     -0.201847   5 H  s         
+    24     -0.189376   5 H  s                27     -0.190193   6 C  px        
+     8      0.180434   1 C  py                3     -0.162090   1 C  px        
+    42      0.143694  10 C  px               21      0.140409   4 H  s         
+     5     -0.137684   1 C  pz               22      0.137953   4 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.544454D-01
+ Vector   14  Occ=2.000000D+00  E=-3.544553D-01
               MO Center=  1.5D-01,  5.2D-01, -2.7D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.268276  10 C  px               12      0.244641   2 C  px        
-    46     -0.224184  10 C  px                3     -0.201691   1 C  px        
-    52     -0.195747  12 H  s                51     -0.189506  12 H  s         
-    27     -0.164322   6 C  px                7     -0.156324   1 C  px        
-    16      0.150956   2 C  px        
+    42     -0.268241  10 C  px               12      0.244673   2 C  px        
+    46     -0.224157  10 C  px                3     -0.201718   1 C  px        
+    52     -0.195705  12 H  s                51     -0.189474  12 H  s         
+    27     -0.164368   6 C  px                7     -0.156344   1 C  px        
+    16      0.150982   2 C  px               50      0.132939  11 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.325977D-01
+ Vector   15  Occ=2.000000D+00  E=-3.326065D-01
               MO Center=  3.6D-01, -1.5D-01,  1.1D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.265256   2 C  py               43     -0.210340  10 C  py        
-    44      0.195189  10 C  pz               17      0.187326   2 C  py        
-    35      0.176755   7 H  s                28     -0.160808   6 C  py        
-    34      0.159138   7 H  s                47     -0.157488  10 C  py        
-    48      0.152779  10 C  pz        
+    13      0.265229   2 C  py               43     -0.210322  10 C  py        
+    44      0.195172  10 C  pz               17      0.187302   2 C  py        
+    35      0.176769   7 H  s                28     -0.160840   6 C  py        
+    34      0.159162   7 H  s                47     -0.157472  10 C  py        
+    48      0.152765  10 C  pz                3     -0.148710   1 C  px        
 
- Vector   16  Occ=2.000000D+00  E=-2.390259D-01
+ Vector   16  Occ=2.000000D+00  E=-2.390252D-01
               MO Center=  6.1D-01, -3.8D-01,  2.6D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.320210   6 C  pz               29      0.293248   6 C  pz        
-    18      0.290524   2 C  pz               14      0.281944   2 C  pz        
-    32      0.198680   6 C  py               28      0.188131   6 C  py        
+    33      0.320187   6 C  pz               29      0.293228   6 C  pz        
+    18      0.290546   2 C  pz               14      0.281964   2 C  pz        
+    32      0.198670   6 C  py               28      0.188121   6 C  py        
+    39      0.139796   9 H  s                20      0.126885   3 H  s         
+    17      0.121468   2 C  py               13      0.117164   2 C  py        
 
- Vector   17  Occ=0.000000D+00  E= 3.971908D-02
+ Vector   17  Occ=0.000000D+00  E= 3.971756D-02
               MO Center=  5.1D-01, -3.8D-01,  2.4D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.561991   2 C  pz               33     -0.539135   6 C  pz        
-    20      0.340263   3 H  s                32     -0.339423   6 C  py        
-    14      0.333324   2 C  pz               17      0.282044   2 C  py        
-    29     -0.283011   6 C  pz               39      0.266392   9 H  s         
-    22     -0.220136   4 H  s                50     -0.218823  11 H  s         
+    18      0.561972   2 C  pz               33     -0.539160   6 C  pz        
+    20      0.340258   3 H  s                32     -0.339431   6 C  py        
+    14      0.333318   2 C  pz               17      0.282030   2 C  py        
+    29     -0.283020   6 C  pz               39      0.266387   9 H  s         
+    22     -0.220130   4 H  s                50     -0.218824  11 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.162681D-01
+ Vector   18  Occ=0.000000D+00  E= 1.162641D-01
               MO Center= -2.8D-01,  1.8D-01, -3.0D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.275912  10 C  s                 6      1.177890   1 C  s         
-    39     -0.780524   9 H  s                50     -0.669625  11 H  s         
-    22     -0.650196   4 H  s                20     -0.646047   3 H  s         
-    30      0.592094   6 C  s                52     -0.575800  12 H  s         
-    24     -0.558038   5 H  s                37     -0.477244   8 H  s         
+    45      1.276001  10 C  s                 6      1.177837   1 C  s         
+    39     -0.780652   9 H  s                50     -0.669702  11 H  s         
+    22     -0.650215   4 H  s                20     -0.646073   3 H  s         
+    30      0.591947   6 C  s                52     -0.575741  12 H  s         
+    24     -0.557936   5 H  s                37     -0.477101   8 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.509418D-01
+ Vector   19  Occ=0.000000D+00  E= 1.509376D-01
               MO Center=  1.3D-01,  1.6D-01, -1.3D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.897705  12 H  s                24      0.882913   5 H  s         
-    46     -0.789851  10 C  px               39     -0.710715   9 H  s         
-    50     -0.601943  11 H  s                37      0.557879   8 H  s         
-     8      0.458690   1 C  py               30     -0.444467   6 C  s         
-    31     -0.435489   6 C  px               35      0.414136   7 H  s         
+    52      0.897880  12 H  s                24      0.883008   5 H  s         
+    46     -0.789875  10 C  px               39     -0.710660   9 H  s         
+    50     -0.601809  11 H  s                37      0.557847   8 H  s         
+     8      0.458681   1 C  py               30     -0.444412   6 C  s         
+    31     -0.435495   6 C  px               35      0.414120   7 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.692724D-01
+ Vector   20  Occ=0.000000D+00  E= 1.692734D-01
               MO Center=  5.0D-01, -5.4D-01,  4.7D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.012215   7 H  s                37     -0.918784   8 H  s         
-    24      0.735713   5 H  s                32      0.666079   6 C  py        
-     8      0.661078   1 C  py               52     -0.497898  12 H  s         
-    22     -0.464551   4 H  s                31      0.396400   6 C  px        
-    50      0.391857  11 H  s                46      0.385923  10 C  px        
+    35      1.012137   7 H  s                37     -0.918654   8 H  s         
+    24      0.735704   5 H  s                32      0.665990   6 C  py        
+     8      0.661128   1 C  py               52     -0.497858  12 H  s         
+    22     -0.464723   4 H  s                31      0.396331   6 C  px        
+    50      0.392006  11 H  s                46      0.385959  10 C  px        
 
- Vector   21  Occ=0.000000D+00  E= 1.818775D-01
+ Vector   21  Occ=0.000000D+00  E= 1.818715D-01
               MO Center= -8.0D-01,  8.5D-02, -2.7D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.783850   1 C  s                45     -1.402721  10 C  s         
-    22     -1.088841   4 H  s                20     -0.830255   3 H  s         
-    39      0.800106   9 H  s                52      0.751735  12 H  s         
-    24     -0.565976   5 H  s                50      0.465147  11 H  s         
-     7     -0.426022   1 C  px               48      0.298144  10 C  pz        
+     6      1.783734   1 C  s                45     -1.402627  10 C  s         
+    22     -1.088804   4 H  s                20     -0.830252   3 H  s         
+    39      0.800201   9 H  s                52      0.751851  12 H  s         
+    24     -0.565951   5 H  s                50      0.464870  11 H  s         
+     7     -0.426081   1 C  px               48      0.298289  10 C  pz        
 
- Vector   22  Occ=0.000000D+00  E= 1.898370D-01
+ Vector   22  Occ=0.000000D+00  E= 1.898307D-01
               MO Center= -3.5D-01,  2.3D-01, -3.5D-01, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.062787  11 H  s                39     -0.889619   9 H  s         
-    20     -0.776569   3 H  s                48     -0.739839  10 C  pz        
-    30     -0.734904   6 C  s                47     -0.660998  10 C  py        
-    22      0.612287   4 H  s                 8     -0.532386   1 C  py        
-     6      0.515576   1 C  s                37      0.499910   8 H  s         
+    50      1.063334  11 H  s                39     -0.889697   9 H  s         
+    20     -0.776701   3 H  s                48     -0.740082  10 C  pz        
+    30     -0.733803   6 C  s                47     -0.661257  10 C  py        
+    22      0.612381   4 H  s                 8     -0.532430   1 C  py        
+     6      0.515385   1 C  s                37      0.499328   8 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 1.991237D-01
+ Vector   23  Occ=0.000000D+00  E= 1.991274D-01
               MO Center=  8.8D-01, -1.8D-01,  4.3D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.708523   6 C  s                45     -1.030555  10 C  s         
-    35     -1.014640   7 H  s                37     -1.007996   8 H  s         
-    52      0.774186  12 H  s                 6     -0.587389   1 C  s         
-    50      0.576721  11 H  s                24      0.466401   5 H  s         
-    22      0.459955   4 H  s                48     -0.400539  10 C  pz        
+    30      1.709071   6 C  s                45     -1.030655  10 C  s         
+    35     -1.014975   7 H  s                37     -1.008413   8 H  s         
+    52      0.774189  12 H  s                 6     -0.587823   1 C  s         
+    50      0.576116  11 H  s                24      0.466553   5 H  s         
+    22      0.459484   4 H  s                48     -0.400156  10 C  pz        
 
- Vector   24  Occ=0.000000D+00  E= 2.089352D-01
+ Vector   24  Occ=0.000000D+00  E= 2.089271D-01
               MO Center= -1.0D+00, -6.1D-02, -4.6D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.269383   3 H  s                 9      1.031914   1 C  pz        
-    22     -0.896945   4 H  s                39     -0.856607   9 H  s         
-    50      0.825745  11 H  s                48     -0.683425  10 C  pz        
-    47     -0.389492  10 C  py               15      0.387153   2 C  s         
-    45     -0.332921  10 C  s                24     -0.325417   5 H  s         
+    20      1.269436   3 H  s                 9      1.032027   1 C  pz        
+    22     -0.897129   4 H  s                39     -0.856373   9 H  s         
+    50      0.825587  11 H  s                48     -0.683256  10 C  pz        
+    47     -0.389352  10 C  py               15      0.387194   2 C  s         
+    45     -0.332951  10 C  s                24     -0.325506   5 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.356912D-01
+ Vector   25  Occ=0.000000D+00  E= 2.356908D-01
               MO Center=  1.7D-01, -2.8D-01,  3.1D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.109114   5 H  s                52     -0.965540  12 H  s         
-    35     -0.857725   7 H  s                46      0.808908  10 C  px        
-    37      0.678950   8 H  s                 8      0.666485   1 C  py        
-    22     -0.621022   4 H  s                50      0.620973  11 H  s         
-    45      0.616533  10 C  s                 7     -0.534008   1 C  px        
+    24      1.109107   5 H  s                52     -0.965456  12 H  s         
+    35     -0.857789   7 H  s                46      0.808838  10 C  px        
+    37      0.678956   8 H  s                 8      0.666472   1 C  py        
+    22     -0.621004   4 H  s                50      0.620929  11 H  s         
+    45      0.616660  10 C  s                 7     -0.534042   1 C  px        
 
- Vector   26  Occ=0.000000D+00  E= 2.576082D-01
+ Vector   26  Occ=0.000000D+00  E= 2.575968D-01
               MO Center= -2.7D-01, -4.1D-02, -9.1D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.898493   2 C  s                45     -1.111771  10 C  s         
-     6     -1.073240   1 C  s                47      1.009784  10 C  py        
-     7     -0.978775   1 C  px               30     -0.751732   6 C  s         
-    16     -0.615179   2 C  px                8     -0.598916   1 C  py        
-    39      0.357738   9 H  s                48     -0.352777  10 C  pz        
+    15      2.898372   2 C  s                45     -1.111702  10 C  s         
+     6     -1.073175   1 C  s                47      1.009788  10 C  py        
+     7     -0.978752   1 C  px               30     -0.751827   6 C  s         
+    16     -0.615185   2 C  px                8     -0.598909   1 C  py        
+    39      0.357744   9 H  s                48     -0.352760  10 C  pz        
 
- Vector   27  Occ=0.000000D+00  E= 3.456127D-01
+ Vector   27  Occ=0.000000D+00  E= 3.456068D-01
               MO Center=  2.9D-01, -1.0D-01,  7.7D-02, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.814718   2 C  py               16      1.391903   2 C  px        
-    45     -1.328315  10 C  s                 7      1.271325   1 C  px        
-    32     -1.233329   6 C  py               47      1.195050  10 C  py        
-     6      1.152657   1 C  s                37      1.142885   8 H  s         
-    35     -1.108927   7 H  s                18     -0.754436   2 C  pz        
+    17      1.814656   2 C  py               16      1.391866   2 C  px        
+    45     -1.328216  10 C  s                 7      1.271307   1 C  px        
+    32     -1.233387   6 C  py               47      1.194990  10 C  py        
+     6      1.152637   1 C  s                37      1.142985   8 H  s         
+    35     -1.109033   7 H  s                18     -0.754400   2 C  pz        
 
- Vector   28  Occ=0.000000D+00  E= 4.369039D-01
+ Vector   28  Occ=0.000000D+00  E= 4.369053D-01
               MO Center=  1.1D+00, -5.8D-01,  4.8D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.924071   6 C  s                16     -2.573430   2 C  px        
-    31     -2.459059   6 C  px               15     -2.335133   2 C  s         
-    17      1.342211   2 C  py               18     -1.159467   2 C  pz        
-    32      1.147738   6 C  py               33     -1.018174   6 C  pz        
-     8     -0.851044   1 C  py               46      0.826114  10 C  px        
+    30      2.924076   6 C  s                16     -2.573392   2 C  px        
+    31     -2.459045   6 C  px               15     -2.335216   2 C  s         
+    17      1.342183   2 C  py               18     -1.159462   2 C  pz        
+    32      1.147736   6 C  py               33     -1.018204   6 C  pz        
+     8     -0.851017   1 C  py               46      0.826102  10 C  px        
 
- Vector   29  Occ=0.000000D+00  E= 6.485254D-01
+ Vector   29  Occ=0.000000D+00  E= 6.485168D-01
               MO Center= -4.5D-01,  1.3D-01, -2.0D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.594711   1 C  py               46     -0.596468  10 C  px        
-    42      0.472358  10 C  px                4     -0.464489   1 C  py        
-    47     -0.383091  10 C  py                9     -0.371651   1 C  pz        
-    23      0.362434   5 H  s                15     -0.356040   2 C  s         
-    51      0.353264  12 H  s                27     -0.273674   6 C  px        
+     8      0.594722   1 C  py               46     -0.596553  10 C  px        
+    42      0.472380  10 C  px                4     -0.464500   1 C  py        
+    47     -0.383131  10 C  py                9     -0.371647   1 C  pz        
+    23      0.362420   5 H  s                15     -0.356080   2 C  s         
+    51      0.353268  12 H  s                27     -0.273626   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.888615D-01
+              MO Center= -2.9D-01, -4.8D-01,  1.2D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.013397   1 C  px                3     -0.675588   1 C  px        
+    16      0.584507   2 C  px               32     -0.541568   6 C  py        
+    46     -0.431985  10 C  px               31     -0.406860   6 C  px        
+     6      0.336912   1 C  s                48     -0.328065  10 C  pz        
+    27      0.308816   6 C  px               47      0.295287  10 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.098916D-01
+              MO Center=  3.7D-01, -1.8D-01,  1.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.785972  10 C  py               29     -0.624892   6 C  pz        
+     9      0.615546   1 C  pz               33      0.566992   6 C  pz        
+    43     -0.397145  10 C  py               14     -0.385337   2 C  pz        
+    17      0.369787   2 C  py               16     -0.344222   2 C  px        
+     5     -0.307347   1 C  pz               30      0.279126   6 C  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.192629D-01
+              MO Center=  8.9D-02,  1.5D-01, -2.1D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.757306   2 C  px               47     -0.708300  10 C  py        
+     8      0.638760   1 C  py               48      0.570261  10 C  pz        
+     7      0.561532   1 C  px               15     -0.556529   2 C  s         
+    43      0.504327  10 C  py               44     -0.459721  10 C  pz        
+    30     -0.455497   6 C  s                 3     -0.398949   1 C  px        
+
+ Vector   33  Occ=0.000000D+00  E= 7.687834D-01
+              MO Center= -1.6D-01,  1.8D-01, -1.1D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.944467  10 C  pz               47      0.687850  10 C  py        
+     9     -0.655449   1 C  pz               44     -0.615146  10 C  pz        
+     8     -0.552530   1 C  py               18     -0.435656   2 C  pz        
+     5      0.412174   1 C  pz               33      0.336351   6 C  pz        
+    38      0.331571   9 H  s                19     -0.324761   3 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.208318D-01
+              MO Center=  4.9D-01, -1.7D-01,  2.3D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.754646   2 C  px               30     -0.751620   6 C  s         
+    17     -0.691766   2 C  py               32      0.576280   6 C  py        
+    33      0.539872   6 C  pz               48     -0.527980  10 C  pz        
+    28     -0.521893   6 C  py               29     -0.479899   6 C  pz        
+     9     -0.449091   1 C  pz               45      0.406667  10 C  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.403365D-01
+              MO Center=  3.6D-01,  2.1D-01,  4.4D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.952774   2 C  px               13     -0.653630   2 C  py        
+    17      0.656402   2 C  py               30     -0.635452   6 C  s         
+    47      0.583237  10 C  py                9     -0.560591   1 C  pz        
+    33     -0.467188   6 C  pz                8      0.460399   1 C  py        
+     6      0.452516   1 C  s                51     -0.430034  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.558890D-01
+              MO Center=  1.0D+00, -4.6D-01,  5.1D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.658832   8 H  s                12      0.607241   2 C  px        
+     7     -0.569455   1 C  px               16     -0.559278   2 C  px        
+    31     -0.529641   6 C  px               34      0.469566   7 H  s         
+    33     -0.401392   6 C  pz               27      0.396338   6 C  px        
+    30     -0.374049   6 C  s                17     -0.307366   2 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.744660D-01
+              MO Center= -1.2D-01, -5.3D-01,  2.9D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.514466   2 C  pz                9     -0.885343   1 C  pz        
+    30     -0.694355   6 C  s                14     -0.683315   2 C  pz        
+    17     -0.673720   2 C  py               45      0.675142  10 C  s         
+    16      0.614763   2 C  px               47     -0.611287  10 C  py        
+     7     -0.560866   1 C  px               46     -0.561027  10 C  px        
+
+ Vector   38  Occ=0.000000D+00  E= 9.308539D-01
+              MO Center= -1.8D-01, -5.4D-02, -1.1D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.159579   1 C  py               17     -1.145497   2 C  py        
+    48      1.059222  10 C  pz               16      1.017379   2 C  px        
+    30     -0.790223   6 C  s                47      0.729018  10 C  py        
+    46     -0.724474  10 C  px                9      0.703788   1 C  pz        
+    22     -0.685228   4 H  s                50     -0.677756  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.811354D-01
+              MO Center= -6.5D-01,  4.6D-02, -3.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.976838   2 C  px               30     -0.863886   6 C  s         
+    18      0.669660   2 C  pz                8      0.610964   1 C  py        
+     9     -0.581720   1 C  pz               20     -0.564723   3 H  s         
+    50     -0.562935  11 H  s                46     -0.534651  10 C  px        
+    19      0.512654   3 H  s                38      0.509345   9 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.919166D-01
+              MO Center=  2.1D-01,  1.4D-01, -1.0D-01, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.450463  10 C  px               17     -1.027402   2 C  py        
+    52     -0.928775  12 H  s                16     -0.876871   2 C  px        
+     9     -0.805943   1 C  pz                6     -0.769155   1 C  s         
+     8      0.730184   1 C  py               37     -0.716916   8 H  s         
+    42     -0.702829  10 C  px               45      0.697329  10 C  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.041069D+00
+              MO Center= -5.6D-01,  5.2D-02, -3.1D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.781963   3 H  s                18      0.682824   2 C  pz        
+    39      0.606871   9 H  s                19     -0.580497   3 H  s         
+    50     -0.551114  11 H  s                37     -0.521817   8 H  s         
+    31      0.517945   6 C  px               21      0.504870   4 H  s         
+    49      0.501591  11 H  s                38     -0.494405   9 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.058644D+00
+              MO Center=  6.8D-01, -4.4D-01,  4.3D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.368124   6 C  py               37     -1.253605   8 H  s         
+    35      1.222999   7 H  s                31      0.924704   6 C  px        
+    46     -0.782218  10 C  px               22      0.741564   4 H  s         
+    28     -0.668224   6 C  py                8     -0.591958   1 C  py        
+    52      0.572324  12 H  s                33     -0.544352   6 C  pz        
+
+ Vector   43  Occ=0.000000D+00  E= 1.082874D+00
+              MO Center= -2.5D-01,  2.9D-02, -6.2D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -0.924021   9 H  s                20      0.841088   3 H  s         
+    51     -0.662993  12 H  s                16     -0.640861   2 C  px        
+    19     -0.622272   3 H  s                38      0.601861   9 H  s         
+    52      0.483188  12 H  s                46      0.477662  10 C  px        
+    23      0.472191   5 H  s                 6     -0.459914   1 C  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.085932D+00
+              MO Center= -7.8D-01,  4.8D-02,  4.5D-02, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      0.813939   4 H  s                50     -0.665956  11 H  s         
+    21     -0.658210   4 H  s                23      0.636002   5 H  s         
+    49      0.615272  11 H  s                39      0.601314   9 H  s         
+    32     -0.577754   6 C  py                9     -0.569644   1 C  pz        
+    24     -0.488327   5 H  s                31     -0.447805   6 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.118551D+00
+              MO Center= -2.7D-01, -4.7D-01,  2.3D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.141746   5 H  s                23     -0.793449   5 H  s         
+    30      0.609847   6 C  s                35     -0.601742   7 H  s         
+    51     -0.602602  12 H  s                 6     -0.543948   1 C  s         
+    52      0.483019  12 H  s                49      0.445483  11 H  s         
+     9     -0.433715   1 C  pz               16     -0.427966   2 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.141599D+00
+              MO Center=  3.9D-01,  5.2D-01, -2.4D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.120221  10 C  py               52     -1.054606  12 H  s         
+    17      0.959277   2 C  py               16     -0.914230   2 C  px        
+    31     -0.797685   6 C  px               18     -0.650025   2 C  pz        
+    37      0.644174   8 H  s                50     -0.599517  11 H  s         
+    32      0.563882   6 C  py               30      0.537793   6 C  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.170347D+00
+              MO Center= -1.0D-01, -2.1D-01,  4.2D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.526419   2 C  px               30     -1.545970   6 C  s         
+    31      1.285963   6 C  px               17     -1.196192   2 C  py        
+    18      1.007425   2 C  pz               45      0.959732  10 C  s         
+     8      0.853086   1 C  py               35     -0.625025   7 H  s         
+    12     -0.607245   2 C  px               15      0.591263   2 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.431696D+00
+              MO Center=  5.1D-01, -3.6D-01,  2.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.371650   6 C  s                26     -1.273565   6 C  s         
+    11     -0.931150   2 C  s                15      0.892636   2 C  s         
+    16     -0.845328   2 C  px               35     -0.628375   7 H  s         
+    37     -0.631089   8 H  s                 2     -0.556321   1 C  s         
+    41     -0.501209  10 C  s                 6      0.478438   1 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.512140D+00
+              MO Center=  6.7D-01, -4.6D-01,  3.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.151954   2 C  py               16      2.264856   2 C  px        
+    32     -2.231027   6 C  py               45     -1.668770  10 C  s         
+    31     -1.473073   6 C  px                6      1.375646   1 C  s         
+    18     -1.370256   2 C  pz               33      1.039524   6 C  pz        
+     7      0.838605   1 C  px               35     -0.795680   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.757481D+00
+              MO Center=  3.8D-01, -2.6D-01,  1.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.525938   6 C  s                 6     -2.237410   1 C  s         
+    45     -1.814835  10 C  s                16     -1.730205   2 C  px        
+    15     -1.506938   2 C  s                26     -1.267223   6 C  s         
+     2      1.026787   1 C  s                41      0.978592  10 C  s         
+    31     -0.825633   6 C  px               32      0.693117   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.894129D+00
+              MO Center=  1.9D-01,  3.4D-02,  4.5D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.176156   2 C  s                45     -2.971969  10 C  s         
+    30     -2.549713   6 C  s                 6     -2.040746   1 C  s         
+    11     -1.657883   2 C  s                41      1.054145  10 C  s         
+     2      0.716427   1 C  s                31      0.678873   6 C  px        
+    47      0.610102  10 C  py               16      0.591391   2 C  px        
+
+ Vector   52  Occ=0.000000D+00  E= 2.051482D+00
+              MO Center= -5.8D-01,  5.3D-02, -1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.384174   1 C  s                45     -3.815207  10 C  s         
+    17      2.231673   2 C  py               16      1.734264   2 C  px        
+     2     -1.565766   1 C  s                41      1.429160  10 C  s         
+    47      0.844992  10 C  py                7      0.837498   1 C  px        
+    18     -0.833797   2 C  pz               32     -0.749365   6 C  py        
 
 
  center of mass
  --------------
- x =   0.15916489 y =  -0.23348594 z =   0.09343800
+ x =   0.15917185 y =  -0.23348390 z =   0.09344001
 
  moments of inertia (a.u.)
  ------------------
-         208.042045871458         -23.511991246108         -21.379526380846
-         -23.511991246108         245.038158921147          72.826635800266
-         -21.379526380846          72.826635800266         339.789006908938
+         208.042454641531         -23.511579438077         -21.380195880785
+         -23.511579438077         245.037776365718          72.826539633542
+         -21.380195880785          72.826539633542         339.788839996481
 
      Multipole analysis of the density
      ---------------------------------
@@ -39004,19 +62699,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.165948     -2.089455     -2.089455      4.012962
-     1   0 1 0      0.058437      3.580360      3.580360     -7.102283
-     1   0 0 1     -0.080296     -1.223119     -1.223119      2.365943
+     1   1 0 0     -0.165679     -2.089409     -2.089409      4.013140
+     1   0 1 0      0.058276      3.580253      3.580253     -7.102231
+     1   0 0 1     -0.080190     -1.223092     -1.223092      2.365994
 
-     2   2 0 0    -19.195775    -70.952305    -70.952305    122.708835
-     2   1 1 0      0.452687     -7.315461     -7.315461     15.083609
-     2   1 0 1      0.024197     -6.493222     -6.493222     13.010642
-     2   0 2 0    -19.501710    -60.212985    -60.212985    100.924259
-     2   0 1 1     -0.428303     22.829547     22.829547    -46.087397
-     2   0 0 2    -20.471225    -30.199091    -30.199091     39.926957
+     2   2 0 0    -19.194935    -70.951742    -70.951742    122.708549
+     2   1 1 0      0.452363     -7.315485     -7.315485     15.083334
+     2   1 0 1      0.024386     -6.493325     -6.493325     13.011037
+     2   0 2 0    -19.501188    -60.212763    -60.212763    100.924339
+     2   0 1 1     -0.428513     22.829392     22.829392    -46.087296
+     2   0 0 2    -20.470949    -30.198997    -30.198997     39.927045
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -39037,48 +62793,74 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.255640  -1.555179   0.342842   -0.000580  -0.000107  -0.003113
-   2 C       0.301497  -0.279783   0.225771   -0.002365   0.004499  -0.014320
-   3 H      -2.916213  -2.091476  -1.548119   -0.001109  -0.000694   0.001627
-   4 H      -3.673199  -0.280565   1.142566    0.001674  -0.001482  -0.001332
-   5 H      -2.168884  -3.255021   1.500208    0.000652   0.003051  -0.001706
-   6 C       2.407975  -1.314344   1.109879   -0.002108  -0.000400  -0.009910
-   7 H       2.370711  -3.033065   2.199838   -0.002207   0.008066   0.000771
-   8 H       4.207521  -0.352138   0.931553   -0.001656   0.000543  -0.000856
-   9 H       0.053088   1.329477  -3.103679    0.009852  -0.028832   0.005122
-  10 C       0.365721   2.152847  -1.199087   -0.004019   0.008742   0.011364
-  11 H      -1.011789   3.523031  -0.447463    0.002554   0.005117   0.013518
-  12 H       2.234414   3.036229  -1.185390   -0.000689   0.001495  -0.001165
+   1 C      -2.255628  -1.555176   0.342840   -0.000577  -0.000105  -0.003109
+   2 C       0.301514  -0.279786   0.225761   -0.002364   0.004505  -0.014321
+   3 H      -2.916218  -2.091475  -1.548130   -0.001110  -0.000695   0.001626
+   4 H      -3.673191  -0.280560   1.142568    0.001673  -0.001484  -0.001332
+   5 H      -2.168878  -3.255021   1.500202    0.000651   0.003049  -0.001705
+   6 C       2.407982  -1.314343   1.109893   -0.002111  -0.000399  -0.009912
+   7 H       2.370701  -3.033064   2.199834   -0.002206   0.008063   0.000774
+   8 H       4.207509  -0.352137   0.931561   -0.001655   0.000543  -0.000857
+   9 H       0.053075   1.329469  -3.103686    0.009851  -0.028832   0.005114
+  10 C       0.365720   2.152857  -1.199079   -0.004016   0.008746   0.011374
+  11 H      -1.011793   3.523030  -0.447447    0.002556   0.005115   0.013514
+  12 H       2.234408   3.036220  -1.185398   -0.000691   0.001494  -0.001166
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     9
- neb: final energy  -156.36318772916911     
- neb: sum0,sum0_old=   2.3645957845693122E-002   3.0497514549050250E-002                    1 T  0.10000000000000002     
+ neb: final energy  -156.36318715250960     
+ neb: sum0a,sum0b,sum0,sum0_old=   3.0493192330070511E-002   2.3643315647987377E-002   2.3643315647987377E-002   3.0493192330070511E-002                    1 T  0.10000000000000002     
+ neb: imax,Gmax=                  207   3.1571801075729988E-002
 
  neb: Path Energy #                    6
- ----------------------------
- neb:                     1  -156.37324321739513     
- neb:                     2  -156.36323036837175     
- neb:                     3  -156.32996624179765     
- neb:                     4  -156.26437358012487     
- neb:                     5  -156.19917618622839     
- neb:                     6  -156.19890098345462     
- neb:                     7  -156.26388498249435     
- neb:                     8  -156.32973453746001     
- neb:                     9  -156.36318772916911     
- neb:                    10  -156.37324274682101     
+ neb: ----------------------------
+ neb:                     1  -156.37324303279348     
+ neb:                     2  -156.36322958192426     
+ neb:                     3  -156.32996458378989     
+ neb:                     4  -156.26437172564169     
+ neb:                     5  -156.19917814232093     
+ neb:                     6  -156.19890272040828     
+ neb:                     7  -156.26388382405571     
+ neb:                     8  -156.32973332561551     
+ neb:                     9  -156.36318715250960     
+ neb:                    10  -156.37324256572685     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.156E+03                                       *        *                           
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                    *                            *                 
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                           *                                              *        
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                 *                                                                *
+ neb: -0.156E+03 *                                                                         *
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.550E+01                            0.100E+02
+ neb:                                            Path
 
-
- XYZ FILE for bead_list:bead_list                                         
+ XYZ FILE for bead_list:bead                                              
  ------------------------------------------
                    12
- energy=  -156.37324321739513     
+energy=   -156.373243
 C          -1.300280   -0.634751    0.116911
 C           0.005174    0.129343    0.001902
 H          -1.454897   -1.265552   -0.768832
@@ -39092,119 +62874,119 @@ C           0.058497    1.462640    0.021371
 H          -0.837380    2.067801    0.121336
 H           0.999949    1.996997   -0.061952
                    12
- energy=  -156.36323036837175     
-C          -1.285613   -0.659654    0.131314
-C           0.013325    0.111865    0.040963
-H          -1.466115   -1.243183   -0.780254
-H          -2.126596    0.017608    0.274121
-H          -1.259194   -1.366762    0.965616
-C           1.243354   -0.725607   -0.070441
-H           1.328028   -1.439348    0.765320
-H           2.158856   -0.128245   -0.106621
-H           1.046459   -1.111214   -1.092611
-C           0.075571    1.433950   -0.055651
-H          -0.802047    2.047710    0.060521
-H           1.029099    1.941031   -0.148723
+energy=   -156.363230
+C          -1.285607   -0.659650    0.131310
+C           0.013330    0.111874    0.040951
+H          -1.466114   -1.243189   -0.780259
+H          -2.126591    0.017608    0.274118
+H          -1.259187   -1.366760    0.965618
+C           1.243354   -0.725608   -0.070438
+H           1.328023   -1.439341    0.765333
+H           2.158849   -0.128248   -0.106624
+H           1.046450   -1.111217   -1.092614
+C           0.075573    1.433958   -0.055641
+H          -0.802048    2.047702    0.060517
+H           1.029095    1.941024   -0.148719
                    12
- energy=  -156.32996624179765     
-C          -1.271944   -0.686047    0.144509
-C           0.021003    0.093136    0.072795
-H          -1.479002   -1.219652   -0.790183
-H          -2.098760   -0.009980    0.335281
-H          -1.237683   -1.433951    0.937849
-C           1.243958   -0.724648   -0.011293
-H           1.309372   -1.472982    0.810341
-H           2.168067   -0.136363    0.002022
-H           0.914573   -0.838390   -1.142952
-C           0.092773    1.399596   -0.138138
-H          -0.764888    2.024578    0.000414
-H           1.057659    1.882853   -0.237091
+energy=   -156.329965
+C          -1.271942   -0.686047    0.144501
+C           0.021000    0.093137    0.072776
+H          -1.479004   -1.219660   -0.790187
+H          -2.098756   -0.009980    0.335279
+H          -1.237676   -1.433947    0.937851
+C           1.243957   -0.724650   -0.011294
+H           1.309369   -1.472968    0.810360
+H           2.168063   -0.136364    0.002017
+H           0.914567   -0.838392   -1.142948
+C           0.092776    1.399602   -0.138126
+H          -0.764887    2.024571    0.000410
+H           1.057661    1.882849   -0.237085
                    12
- energy=  -156.26437358012487     
-C          -1.259419   -0.711791    0.151847
-C           0.037851    0.063453    0.070569
-H          -1.493662   -1.199978   -0.797332
-H          -2.070867   -0.034431    0.388823
-H          -1.218038   -1.491019    0.911956
-C           1.258195   -0.726399    0.079283
-H           1.297499   -1.503968    0.874668
-H           2.181740   -0.144225    0.097710
-H           0.761507   -0.570896   -1.211228
-C           0.108163    1.365020   -0.220599
-H          -0.730226    2.000497   -0.048294
-H           1.082385    1.831888   -0.313850
+energy=   -156.264372
+C          -1.259418   -0.711791    0.151838
+C           0.037847    0.063456    0.070540
+H          -1.493663   -1.199985   -0.797335
+H          -2.070861   -0.034431    0.388819
+H          -1.218030   -1.491015    0.911959
+C           1.258192   -0.726410    0.079270
+H           1.297496   -1.503952    0.874695
+H           2.181736   -0.144223    0.097704
+H           0.761496   -0.570888   -1.211212
+C           0.108169    1.365025   -0.220583
+H          -0.730222    2.000485   -0.048300
+H           1.082385    1.831881   -0.313844
                    12
- energy=  -156.19917618622839     
-C          -1.249156   -0.734237    0.154030
-C           0.072359    0.008887    0.031279
-H          -1.507324   -1.186162   -0.801359
-H          -2.046820   -0.051914    0.427643
-H          -1.203448   -1.532100    0.892387
-C           1.283477   -0.735169    0.201221
-H           1.292152   -1.531501    0.941329
-H           2.195792   -0.152319    0.168759
-H           0.595059   -0.317614   -1.276425
-C           0.122460    1.337348   -0.304689
-H          -0.701265    1.978056   -0.081875
-H           1.101842    1.794876   -0.368746
+energy=   -156.199178
+C          -1.249154   -0.734237    0.154018
+C           0.072359    0.008888    0.031230
+H          -1.507325   -1.186169   -0.801359
+H          -2.046814   -0.051913    0.427639
+H          -1.203441   -1.532096    0.892392
+C           1.283476   -0.735186    0.201195
+H           1.292149   -1.531488    0.941365
+H           2.195792   -0.152315    0.168758
+H           0.595036   -0.317595   -1.276395
+C           0.122470    1.337350   -0.304668
+H          -0.701260    1.978043   -0.081882
+H           1.101840    1.794869   -0.368740
                    12
- energy=  -156.19890098345462     
-C          -1.238604   -0.752980    0.159746
-C           0.112002   -0.061563    0.051953
-H          -1.514804   -1.172917   -0.805141
-H          -2.028053   -0.065383    0.456043
-H          -1.196158   -1.564776    0.878024
-C           1.283126   -0.724270    0.318010
-H           1.289331   -1.554991    0.987602
-H           2.202761   -0.161016    0.220276
-H           0.456128   -0.070649   -1.350954
-C           0.142129    1.292424   -0.411115
-H          -0.670055    1.950570   -0.112905
-H           1.117324    1.763705   -0.407987
+energy=   -156.198903
+C          -1.238598   -0.752982    0.159737
+C           0.112011   -0.061584    0.051923
+H          -1.514808   -1.172917   -0.805144
+H          -2.028048   -0.065377    0.456045
+H          -1.196153   -1.564772    0.878021
+C           1.283126   -0.724256    0.318023
+H           1.289325   -1.554982    0.987593
+H           2.202752   -0.161013    0.220276
+H           0.456124   -0.070657   -1.350924
+C           0.142123    1.292414   -0.411141
+H          -0.670055    1.950576   -0.112872
+H           1.117328    1.763703   -0.407984
                    12
- energy=  -156.26388498249435     
-C          -1.225811   -0.771467    0.170139
-C           0.127171   -0.095408    0.118213
-H          -1.519359   -1.154420   -0.810349
-H          -2.007917   -0.086008    0.494286
-H          -1.186128   -1.607644    0.857662
-C           1.276959   -0.711182    0.406486
-H           1.283069   -1.573513    1.032974
-H           2.208379   -0.168607    0.288776
-H           0.330182    0.196994   -1.443716
-C           0.164807    1.216064   -0.507591
-H          -0.629310    1.914539   -0.160684
-H           1.133084    1.718804   -0.462645
+energy=   -156.263884
+C          -1.225806   -0.771469    0.170133
+C           0.127180   -0.095421    0.118202
+H          -1.519364   -1.154420   -0.810354
+H          -2.007912   -0.086004    0.494288
+H          -1.186124   -1.607642    0.857658
+C           1.276962   -0.711176    0.406499
+H           1.283064   -1.573508    1.032967
+H           2.208372   -0.168605    0.288779
+H           0.330174    0.196990   -1.443713
+C           0.164803    1.216064   -0.507596
+H          -0.629309    1.914541   -0.160663
+H           1.133086    1.718799   -0.462649
                    12
- energy=  -156.32973453746001     
-C          -1.210396   -0.795353    0.178043
-C           0.141070   -0.120413    0.137239
-H          -1.528878   -1.131316   -0.815429
-H          -1.979221   -0.114721    0.546170
-H          -1.169126   -1.662747    0.828442
-C           1.276171   -0.702644    0.496672
-H           1.271271   -1.590885    1.093435
-H           2.217004   -0.176899    0.383665
-H           0.184973    0.461427   -1.536467
-C           0.180349    1.164771   -0.582600
-H          -0.582889    1.883130   -0.206797
-H           1.154798    1.663802   -0.538820
+energy=   -156.329733
+C          -1.210390   -0.795352    0.178044
+C           0.141072   -0.120412    0.137234
+H          -1.528882   -1.131317   -0.815433
+H          -1.979216   -0.114723    0.546171
+H          -1.169123   -1.662749    0.828437
+C           1.276171   -0.702646    0.496674
+H           1.271268   -1.590885    1.093438
+H           2.217004   -0.176897    0.383673
+H           0.184964    0.461426   -1.536478
+C           0.180348    1.164781   -0.582588
+H          -0.582887    1.883129   -0.206793
+H           1.154798    1.663797   -0.538827
                    12
- energy=  -156.36318772916911     
-C          -1.193633   -0.822965    0.181424
-C           0.159545   -0.148055    0.119473
-H          -1.543193   -1.106761   -0.819229
-H          -1.943772   -0.148469    0.604619
-H          -1.147723   -1.722482    0.793876
-C           1.274245   -0.695521    0.587322
-H           1.254526   -1.605028    1.164104
-H           2.226523   -0.186343    0.492956
-H           0.028093    0.703529   -1.642395
-C           0.193531    1.139237   -0.634529
-H          -0.535415    1.864307   -0.236787
-H           1.182401    1.606703   -0.627281
+energy=   -156.363187
+C          -1.193627   -0.822963    0.181423
+C           0.159554   -0.148056    0.119468
+H          -1.543195   -1.106761   -0.819235
+H          -1.943768   -0.148466    0.604621
+H          -1.147720   -1.722482    0.793872
+C           1.274249   -0.695520    0.587330
+H           1.254521   -1.605028    1.164101
+H           2.226517   -0.186343    0.492960
+H           0.028086    0.703524   -1.642399
+C           0.193531    1.139242   -0.634525
+H          -0.535417    1.864306   -0.236779
+H           1.182397    1.606698   -0.627285
                    12
- energy=  -156.37324274682101     
+energy=   -156.373243
 C          -1.178322   -0.851261    0.183347
 C           0.178548   -0.178682    0.094844
 H          -1.557872   -1.083366   -0.820835
@@ -39218,14 +63000,14 @@ C           0.205069    1.115551   -0.696073
 H          -0.484929    1.848265   -0.256349
 H           1.208645    1.550506   -0.716648
 
- neb: imax,Gmax=                  207   3.1572863869680008E-002
       
      NEB Method
-     algorithm      =         0
+     algorithm      =         3 (QN Fixed Point - Damped Verlet)
      maxiter        =        10
      nbeads         =        10
      nhist          =        10
      natoms         =        12
+     system type    =         0
      stepsize       = 0.100E+00
      trust          = 0.100E+00
      kbeads         = 0.100E+00
@@ -39233,17 +63015,20 @@ H           1.208645    1.550506   -0.716648
      Grms tolerance = 0.300E-03
      Xmax tolerance = 0.180E-03
      Xrms tolerance = 0.120E-03
+     First Replica  = frozen
+     Last Replica   = frozen
       
 
      Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
      ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb    6    -156.298832    -156.199176    -156.373243    -156.198901  0.31573  0.00427  0.00365  0.28808   3972.4
+@neb    6    -156.298831    -156.199178    -156.373243    -156.198903  0.03157  0.00810  0.00692  0.02881     46.1
                                                                     
 
- neb: iteration #                    7                    7
+ it,converged=                    6 F
+ neb: iteration #                    7
  neb: using fixed point
- neb: |<s|s>|,<g|s>=  0.13232640536957596       0.19631803501042239     
- neb: running internal beads
+ neb: |<s|s>|,<g|s>=  0.13234119309457087       0.19632929573949126     
+ neb: taking fixed point step, running internal beads
  neb: running bead                     2
 
                                  NWChem DFT Module
@@ -39253,6 +63038,16 @@ H           1.208645    1.550506   -0.716648
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -39269,9 +63064,9 @@ H           1.208645    1.550506   -0.716648
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -39300,7 +63095,7 @@ H           1.208645    1.550506   -0.716648
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -39312,313 +63107,574 @@ H           1.208645    1.550506   -0.716648
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    267.3
-   Time prior to 1st pass:    267.3
+   Time after variat. SCF:     46.7
+   Time prior to 1st pass:     46.7
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 172534
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.926D+05 #integrals = 8.782D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =    920072
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3639954272 -2.77D+02  2.94D-04  1.59D-04   267.9
- d= 0,ls=0.0,diis     2   -156.3640242992 -2.89D-05  6.49D-05  4.11D-06   268.3
- d= 0,ls=0.0,diis     3   -156.3640244067 -1.08D-07  2.96D-05  4.44D-06   268.6
- d= 0,ls=0.0,diis     4   -156.3640249465 -5.40D-07  8.11D-06  9.80D-08   268.9
- d= 0,ls=0.0,diis     5   -156.3640249533 -6.78D-09  3.26D-06  5.87D-08   269.2
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3640249610 -7.77D-09  4.28D-07  1.83D-10   269.5
- d= 0,ls=0.0,diis     7   -156.3640249611 -3.58D-11  1.00D-07  7.80D-12   269.8
+ d= 0,ls=0.0,diis     1   -156.3639946974 -2.77D+02  2.95D-04  1.60D-04    46.7
+ d= 0,ls=0.0,diis     2   -156.3640236131 -2.89D-05  6.62D-05  4.36D-06    46.8
+ d= 0,ls=0.0,diis     3   -156.3640235594  5.37D-08  3.50D-05  5.89D-06    46.8
+ d= 0,ls=0.0,diis     4   -156.3640242677 -7.08D-07  1.02D-05  2.46D-07    46.8
+ d= 0,ls=0.0,diis     5   -156.3640242969 -2.92D-08  2.86D-06  4.74D-08    46.9
 
 
-         Total DFT energy =     -156.364024961082
-      One electron energy =     -446.399117310362
-           Coulomb energy =      194.479558763672
-    Exchange-Corr. energy =      -24.610342273979
- Nuclear repulsion energy =      120.165875859587
+         Total DFT energy =     -156.364024296888
+      One electron energy =     -446.399374447312
+           Coulomb energy =      194.479844735206
+    Exchange-Corr. energy =      -24.610358739308
+ Nuclear repulsion energy =      120.165864154525
 
- Numeric. integr. density =       32.000002842501
+ Numeric. integr. density =       32.000002837676
 
-     Total iterative time =      2.5s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009654D+01
+ Vector    1  Occ=2.000000D+00  E=-1.012583D+01
+              MO Center=  1.1D-02,  1.1D-01,  4.6D-02, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985297   2 C  s                11      0.110318   2 C  s         
+    15     -0.096668   2 C  s                45      0.033828  10 C  s         
+     1     -0.028089   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011309D+01
+              MO Center= -1.1D+00, -6.6D-01,  1.2D-01, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.958059   1 C  s                25     -0.234113   6 C  s         
+     2      0.110007   1 C  s                 6     -0.094782   1 C  s         
+    30      0.031279   6 C  s                26     -0.029147   6 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011192D+01
+              MO Center=  1.1D+00, -7.2D-01, -6.1D-02, r^2= 3.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.957831   6 C  s                 1      0.232730   1 C  s         
+    26      0.108921   6 C  s                30     -0.090220   6 C  s         
+    10      0.028890   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009653D+01
               MO Center=  7.5D-02,  1.4D+00, -5.4D-02, r^2= 3.0D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985234  10 C  s         
+    40      0.985234  10 C  s                41      0.106674  10 C  s         
+    45     -0.082003  10 C  s                15      0.025623   2 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.093293D-01
+ Vector    5  Occ=2.000000D+00  E=-8.093288D-01
               MO Center=  6.2D-02,  2.0D-02, -4.2D-03, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.333203   2 C  s                30      0.252500   6 C  s         
-     6      0.223511   1 C  s                45      0.191797  10 C  s         
+    15      0.333199   2 C  s                30      0.252499   6 C  s         
+     6      0.223511   1 C  s                45      0.191801  10 C  s         
     11      0.170964   2 C  s                10     -0.162945   2 C  s         
+    41      0.110541  10 C  s                25     -0.105254   6 C  s         
+    26      0.103732   6 C  s                40     -0.100004  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.923755D-01
+ Vector    6  Occ=2.000000D+00  E=-6.923747D-01
               MO Center= -3.1D-01, -5.9D-01,  4.1D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.512797   1 C  s                30     -0.407810   6 C  s         
-     1     -0.167068   1 C  s                 2      0.157679   1 C  s         
+     6      0.512794   1 C  s                30     -0.407815   6 C  s         
+     1     -0.167067   1 C  s                 2      0.157678   1 C  s         
+    12     -0.147926   2 C  px               25      0.132690   6 C  s         
+    26     -0.124465   6 C  s                21      0.101794   4 H  s         
+    19      0.094543   3 H  s                23      0.094400   5 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.782212D-01
+ Vector    7  Occ=2.000000D+00  E=-6.782227D-01
               MO Center=  2.0D-01,  4.1D-01, -2.0D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.416180  10 C  s                30     -0.344352   6 C  s         
-     6     -0.212696   1 C  s                13      0.200932   2 C  py        
-    41      0.174476  10 C  s                40     -0.166079  10 C  s         
+    45      0.416179  10 C  s                30     -0.344344   6 C  s         
+     6     -0.212703   1 C  s                13      0.200932   2 C  py        
+    41      0.174477  10 C  s                40     -0.166079  10 C  s         
+    25      0.112370   6 C  s                26     -0.107779   6 C  s         
+    49      0.099455  11 H  s                51      0.093341  12 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.176717D-01
+ Vector    8  Occ=2.000000D+00  E=-5.176710D-01
               MO Center=  6.9D-02,  4.0D-01,  1.2D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.470512   2 C  s                45     -0.273240  10 C  s         
+    15      0.470513   2 C  s                45     -0.273233  10 C  s         
     30     -0.209474   6 C  s                43     -0.208041  10 C  py        
-     6     -0.185425   1 C  s                 3      0.151839   1 C  px        
-    27     -0.151300   6 C  px        
+     6     -0.185429   1 C  s                 3      0.151840   1 C  px        
+    27     -0.151299   6 C  px               11      0.136301   2 C  s         
+    10     -0.133313   2 C  s                51     -0.126815  12 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.517248D-01
+ Vector    9  Occ=2.000000D+00  E=-4.517260D-01
               MO Center=  1.1D-01,  2.1D-01,  4.1D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.246675  10 C  px               12      0.183790   2 C  px        
-     4     -0.162082   1 C  py               46      0.155906  10 C  px        
+    42      0.246689  10 C  px               12      0.183790   2 C  px        
+     4     -0.162082   1 C  py               46      0.155913  10 C  px        
+    28      0.146127   6 C  py               34     -0.143377   7 H  s         
+    16      0.139321   2 C  px               49     -0.132203  11 H  s         
+    51      0.131366  12 H  s                29     -0.123497   6 C  pz        
 
- Vector   10  Occ=2.000000D+00  E=-4.454347D-01
-              MO Center=  7.6D-02,  2.1D-01, -5.7D-03, r^2= 3.4D+00
+ Vector   10  Occ=2.000000D+00  E=-4.454349D-01
+              MO Center=  7.6D-02,  2.1D-01, -5.8D-03, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.229667   2 C  py               43     -0.229999  10 C  py        
-    27      0.195574   6 C  px                3     -0.181974   1 C  px        
-    17      0.159886   2 C  py        
+    13      0.229658   2 C  py               43     -0.229996  10 C  py        
+    27      0.195568   6 C  px                3     -0.181964   1 C  px        
+    17      0.159881   2 C  py               36      0.148337   8 H  s         
+    45     -0.145653  10 C  s                21      0.136383   4 H  s         
+    31      0.135557   6 C  px               47     -0.128618  10 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.395495D-01
+ Vector   11  Occ=2.000000D+00  E=-4.395501D-01
               MO Center=  1.4D-01, -5.1D-01, -3.3D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.253972   6 C  pz                5      0.187590   1 C  pz        
-    33      0.184311   6 C  pz               38     -0.168434   9 H  s         
+    29      0.253975   6 C  pz                5      0.187578   1 C  pz        
+    33      0.184314   6 C  pz               38     -0.168425   9 H  s         
+    39     -0.148161   9 H  s                23      0.139509   5 H  s         
+     9      0.135837   1 C  pz               14      0.135758   2 C  pz        
+    42      0.128428  10 C  px               24      0.123325   5 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.912000D-01
+ Vector   12  Occ=2.000000D+00  E=-3.911996D-01
               MO Center= -4.7D-01, -9.1D-01, -2.7D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.314495   1 C  pz                9      0.249941   1 C  pz        
-    29     -0.224376   6 C  pz               19     -0.202318   3 H  s         
-    20     -0.186337   3 H  s                33     -0.184848   6 C  pz        
+     5      0.314500   1 C  pz                9      0.249946   1 C  pz        
+    29     -0.224368   6 C  pz               19     -0.202319   3 H  s         
+    20     -0.186340   3 H  s                33     -0.184843   6 C  pz        
+    23      0.149448   5 H  s                34     -0.137090   7 H  s         
+    24      0.133577   5 H  s                38      0.132100   9 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.699859D-01
+ Vector   13  Occ=2.000000D+00  E=-3.699867D-01
               MO Center= -6.4D-01, -5.2D-02,  1.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.283679   1 C  py                8      0.225471   1 C  py        
-    21      0.199998   4 H  s                22      0.187334   4 H  s         
-    42      0.183711  10 C  px        
+     4      0.283683   1 C  py                8      0.225474   1 C  py        
+    21      0.199994   4 H  s                22      0.187329   4 H  s         
+    42      0.183716  10 C  px               23     -0.142750   5 H  s         
+    27     -0.143196   6 C  px               24     -0.140553   5 H  s         
+    51      0.139583  12 H  s                52      0.139895  12 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.549641D-01
+ Vector   14  Occ=2.000000D+00  E=-3.549647D-01
               MO Center=  6.5D-01, -3.4D-01, -5.3D-03, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.260163   6 C  py               13     -0.230196   2 C  py        
-    32      0.213105   6 C  py               43      0.201601  10 C  py        
-    37      0.196203   8 H  s                36      0.190691   8 H  s         
-     3      0.166830   1 C  px        
+    28      0.260167   6 C  py               13     -0.230201   2 C  py        
+    32      0.213108   6 C  py               43      0.201606  10 C  py        
+    37      0.196199   8 H  s                36      0.190689   8 H  s         
+     3      0.166826   1 C  px               17     -0.142521   2 C  py        
+    35     -0.135018   7 H  s                27      0.124300   6 C  px        
 
- Vector   15  Occ=2.000000D+00  E=-3.325248D-01
+ Vector   15  Occ=2.000000D+00  E=-3.325238D-01
               MO Center=  1.1D-01,  2.6D-01, -1.1D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.283051   2 C  px                3     -0.205477   1 C  px        
-    27     -0.202159   6 C  px               16      0.200212   2 C  px        
-    28      0.192553   6 C  py               42     -0.186560  10 C  px        
-    50      0.175839  11 H  s                 7     -0.168490   1 C  px        
-    46     -0.158395  10 C  px               49      0.158113  11 H  s         
+    12      0.283058   2 C  px                3     -0.205486   1 C  px        
+    27     -0.202170   6 C  px               16      0.200216   2 C  px        
+    28      0.192548   6 C  py               42     -0.186548  10 C  px        
+    50      0.175828  11 H  s                 7     -0.168499   1 C  px        
+    46     -0.158386  10 C  px               49      0.158105  11 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.394327D-01
+ Vector   16  Occ=2.000000D+00  E=-2.394329D-01
               MO Center=  4.1D-02,  6.3D-01, -4.3D-02, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     48      0.376440  10 C  pz               44      0.348340  10 C  pz        
-    18      0.315277   2 C  pz               14      0.307807   2 C  pz        
+    18      0.315278   2 C  pz               14      0.307808   2 C  pz        
+    39      0.137967   9 H  s                20      0.127197   3 H  s         
+    24     -0.116416   5 H  s                35     -0.102533   7 H  s         
+    29     -0.093584   6 C  pz               38      0.092201   9 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.944757D-02
+ Vector   17  Occ=0.000000D+00  E= 3.944851D-02
               MO Center= -9.5D-03,  5.5D-01, -3.5D-02, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.640175  10 C  pz               18      0.636620   2 C  pz        
-    14      0.378741   2 C  pz               20      0.344612   3 H  s         
-    44     -0.335870  10 C  pz               39      0.268849   9 H  s         
-    24     -0.216359   5 H  s                35     -0.214561   7 H  s         
+    48     -0.640177  10 C  pz               18      0.636619   2 C  pz        
+    14      0.378740   2 C  pz               20      0.344612   3 H  s         
+    44     -0.335871  10 C  pz               39      0.268838   9 H  s         
+    24     -0.216376   5 H  s                35     -0.214573   7 H  s         
+     9      0.130850   1 C  pz               46     -0.082427  10 C  px        
 
- Vector   18  Occ=0.000000D+00  E= 1.166334D-01
+ Vector   18  Occ=0.000000D+00  E= 1.166329D-01
               MO Center=  1.1D-01, -5.3D-01, -6.4D-02, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.266007   6 C  s                 6      1.191922   1 C  s         
-    39     -0.756210   9 H  s                35     -0.666455   7 H  s         
-    24     -0.655813   5 H  s                20     -0.644530   3 H  s         
-    45      0.601610  10 C  s                37     -0.587294   8 H  s         
-    22     -0.573075   4 H  s                52     -0.488343  12 H  s         
+    30      1.266029   6 C  s                 6      1.191906   1 C  s         
+    39     -0.756280   9 H  s                35     -0.666469   7 H  s         
+    24     -0.655825   5 H  s                20     -0.644555   3 H  s         
+    45      0.601575  10 C  s                37     -0.587242   8 H  s         
+    22     -0.573029   4 H  s                52     -0.488285  12 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.516590D-01
-              MO Center=  3.0D-01, -1.8D-01, -2.0D-02, r^2= 5.6D+00
+ Vector   19  Occ=0.000000D+00  E= 1.516588D-01
+              MO Center=  3.0D-01, -1.7D-01, -2.0D-02, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.891640   8 H  s                22      0.867615   4 H  s         
-    32     -0.725166   6 C  py               39     -0.697819   9 H  s         
-    35     -0.630151   7 H  s                 8     -0.621268   1 C  py        
-    52      0.558257  12 H  s                47     -0.484271  10 C  py        
-    31     -0.446944   6 C  px               45     -0.442650  10 C  s         
+    37      0.891637   8 H  s                22      0.867708   4 H  s         
+    32     -0.725127   6 C  py               39     -0.697809   9 H  s         
+    35     -0.630062   7 H  s                 8     -0.621237   1 C  py        
+    52      0.558257  12 H  s                47     -0.484308  10 C  py        
+    31     -0.446956   6 C  px               45     -0.442724  10 C  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.691980D-01
+ Vector   20  Occ=0.000000D+00  E= 1.692008D-01
               MO Center= -2.0D-01,  7.0D-01,  9.6D-02, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.010930  11 H  s                52     -0.923669  12 H  s         
-    46      0.842518  10 C  px               22      0.740231   4 H  s         
-     7      0.679167   1 C  px               37     -0.492292   8 H  s         
-    31      0.480505   6 C  px               24     -0.464090   5 H  s         
-    35      0.378877   7 H  s                 6      0.347227   1 C  s         
+    50      1.010903  11 H  s                52     -0.923687  12 H  s         
+    46      0.842507  10 C  px               22      0.740179   4 H  s         
+     7      0.679159   1 C  px               37     -0.492346   8 H  s         
+    31      0.480546   6 C  px               24     -0.464134   5 H  s         
+    35      0.378928   7 H  s                 6      0.347324   1 C  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.821410D-01
+ Vector   21  Occ=0.000000D+00  E= 1.821390D-01
               MO Center= -2.3D-01, -9.2D-01,  2.6D-02, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.790907   1 C  s                30     -1.431275   6 C  s         
-    24     -1.051139   5 H  s                20     -0.839370   3 H  s         
-    39      0.791404   9 H  s                37      0.742552   8 H  s         
-    22     -0.595101   4 H  s                35      0.523035   7 H  s         
-     8     -0.345161   1 C  py               31     -0.261158   6 C  px        
+     6      1.790860   1 C  s                30     -1.431204   6 C  s         
+    24     -1.051160   5 H  s                20     -0.839351   3 H  s         
+    39      0.791471   9 H  s                37      0.742571   8 H  s         
+    22     -0.595061   4 H  s                35      0.522883   7 H  s         
+     8     -0.345193   1 C  py               31     -0.261173   6 C  px        
 
- Vector   22  Occ=0.000000D+00  E= 1.899049D-01
+ Vector   22  Occ=0.000000D+00  E= 1.899041D-01
               MO Center=  1.1D-01, -5.9D-01, -1.1D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.997300   6 C  pz               35     -0.995529   7 H  s         
-    39      0.906714   9 H  s                45      0.784954  10 C  s         
-    20      0.775673   3 H  s                 9      0.723728   1 C  pz        
-    24     -0.640315   5 H  s                52     -0.517792  12 H  s         
-     6     -0.481160   1 C  s                50     -0.481005  11 H  s         
+    33      0.997385   6 C  pz               35     -0.995737   7 H  s         
+    39      0.906671   9 H  s                45      0.784525  10 C  s         
+    20      0.775804   3 H  s                 9      0.723850   1 C  pz        
+    24     -0.640402   5 H  s                52     -0.517526  12 H  s         
+     6     -0.481141   1 C  s                18     -0.478610   2 C  pz        
 
- Vector   23  Occ=0.000000D+00  E= 1.992821D-01
-              MO Center=  3.0D-01,  7.6D-01,  1.3D-01, r^2= 5.8D+00
+ Vector   23  Occ=0.000000D+00  E= 1.992866D-01
+              MO Center=  3.0D-01,  7.7D-01,  1.3D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.678728  10 C  s                30     -1.011370   6 C  s         
-    50     -0.997888  11 H  s                52     -0.983239  12 H  s         
-    37      0.770418   8 H  s                35      0.597141   7 H  s         
-     6     -0.582252   1 C  s                24      0.486341   5 H  s         
-    22      0.464444   4 H  s                17     -0.457926   2 C  py        
+    45      1.678957  10 C  s                30     -1.011471   6 C  s         
+    50     -0.998038  11 H  s                52     -0.983385  12 H  s         
+    37      0.770481   8 H  s                35      0.596878   7 H  s         
+     6     -0.582343   1 C  s                24      0.486127   5 H  s         
+    22      0.464579   4 H  s                17     -0.457973   2 C  py        
 
- Vector   24  Occ=0.000000D+00  E= 2.088828D-01
+ Vector   24  Occ=0.000000D+00  E= 2.088815D-01
               MO Center= -3.6D-01, -1.1D+00, -1.4D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.238417   3 H  s                 9      1.062672   1 C  pz        
-    24     -0.890699   5 H  s                39     -0.895022   9 H  s         
-    35      0.848068   7 H  s                33     -0.820720   6 C  pz        
-    15      0.384110   2 C  s                30     -0.310697   6 C  s         
-    22     -0.308703   4 H  s                 5      0.274783   1 C  pz        
+    20      1.238344   3 H  s                 9      1.062644   1 C  pz        
+    24     -0.890719   5 H  s                39     -0.895007   9 H  s         
+    35      0.848127   7 H  s                33     -0.820742   6 C  pz        
+    15      0.384115   2 C  s                30     -0.310784   6 C  s         
+    22     -0.308693   4 H  s                 5      0.274780   1 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.356634D-01
+ Vector   25  Occ=0.000000D+00  E= 2.356659D-01
               MO Center= -1.2D-01,  2.5D-01,  1.5D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.108080   4 H  s                37     -0.968534   8 H  s         
-     8     -0.875215   1 C  py               50     -0.855467  11 H  s         
-    32      0.839884   6 C  py               52      0.676963  12 H  s         
-    46     -0.630215  10 C  px               24     -0.615975   5 H  s         
-    30      0.617737   6 C  s                35      0.615862   7 H  s         
+    22      1.108078   4 H  s                37     -0.968566   8 H  s         
+     8     -0.875205   1 C  py               50     -0.855481  11 H  s         
+    32      0.839903   6 C  py               52      0.676997  12 H  s         
+    46     -0.630224  10 C  px               24     -0.615924   5 H  s         
+    30      0.617845   6 C  s                35      0.615817   7 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.574479D-01
+ Vector   26  Occ=0.000000D+00  E= 2.574468D-01
               MO Center= -8.1D-02, -3.6D-01,  2.4D-03, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.891273   2 C  s                30     -1.109103   6 C  s         
-    31      1.083994   6 C  px                6     -1.075975   1 C  s         
-     7     -1.004878   1 C  px               45     -0.749318  10 C  s         
-    17     -0.694455   2 C  py                8     -0.546326   1 C  py        
-    47      0.371767  10 C  py               39      0.366385   9 H  s         
+    15      2.891230   2 C  s                30     -1.109073   6 C  s         
+    31      1.083982   6 C  px                6     -1.075950   1 C  s         
+     7     -1.004863   1 C  px               45     -0.749370  10 C  s         
+    17     -0.694453   2 C  py                8     -0.546341   1 C  py        
+    47      0.371737  10 C  py               39      0.366374   9 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.453170D-01
-              MO Center=  1.3D-01,  1.9D-01, -6.5D-03, r^2= 4.9D+00
+ Vector   27  Occ=0.000000D+00  E= 3.453168D-01
+              MO Center=  1.3D-01,  1.9D-01, -6.6D-03, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.390165   2 C  px               46     -1.497713  10 C  px        
-    30     -1.307172   6 C  s                 6      1.149334   1 C  s         
-    52      1.147536  12 H  s                50     -1.108661  11 H  s         
-     7      0.978174   1 C  px               31      0.982548   6 C  px        
-    32     -0.964273   6 C  py                8      0.897155   1 C  py        
+    16      2.390117   2 C  px               46     -1.497763  10 C  px        
+    30     -1.307102   6 C  s                 6      1.149308   1 C  s         
+    52      1.147601  12 H  s                50     -1.108721  11 H  s         
+     7      0.978166   1 C  px               31      0.982517   6 C  px        
+    32     -0.964243   6 C  py                8      0.897141   1 C  py        
 
- Vector   28  Occ=0.000000D+00  E= 4.360703D-01
+ Vector   28  Occ=0.000000D+00  E= 4.360706D-01
               MO Center=  7.6D-02,  1.2D+00, -4.9D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.115820   2 C  py               45     -2.928563  10 C  s         
-    47      2.879761  10 C  py               15      2.337602   2 C  s         
-    31     -0.925891   6 C  px                7      0.837271   1 C  px        
-    37      0.661792   8 H  s                22      0.610070   4 H  s         
-     8     -0.457404   1 C  py               52     -0.449885  12 H  s         
+    17      3.115801   2 C  py               45     -2.928551  10 C  s         
+    47      2.879753  10 C  py               15      2.337603   2 C  s         
+    31     -0.925883   6 C  px                7      0.837268   1 C  px        
+    37      0.661782   8 H  s                22      0.610061   4 H  s         
+     8     -0.457392   1 C  py               52     -0.449864  12 H  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.489110D-01
+ Vector   29  Occ=0.000000D+00  E= 6.489107D-01
               MO Center= -2.3D-02, -6.2D-01,  3.2D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.643346   6 C  px                8      0.500739   1 C  py        
-     7     -0.498056   1 C  px               27     -0.472024   6 C  px        
-     3      0.438236   1 C  px               21     -0.361627   4 H  s         
-    36     -0.354445   8 H  s                15      0.351706   2 C  s         
-    43      0.315319  10 C  py                4     -0.307539   1 C  py        
+    31      0.643331   6 C  px                8      0.500728   1 C  py        
+     7     -0.498046   1 C  px               27     -0.472017   6 C  px        
+     3      0.438240   1 C  px               21     -0.361621   4 H  s         
+    36     -0.354450   8 H  s                15      0.351697   2 C  s         
+    43      0.315321  10 C  py                4     -0.307532   1 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.888458D-01
+              MO Center= -5.3D-01, -1.1D-01,  1.3D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.734163   1 C  px                8      0.706080   1 C  py        
+    46     -0.686441  10 C  px               32     -0.602118   6 C  py        
+     3     -0.484119   1 C  px                4     -0.475493   1 C  py        
+    17      0.465092   2 C  py               16      0.420577   2 C  px        
+    28      0.373823   6 C  py               42      0.358543  10 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.094700D-01
+              MO Center=  1.5D-01,  2.8D-01, -3.8D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.592762   1 C  pz               31      0.589324   6 C  px        
+    44     -0.590456  10 C  pz               48      0.576974  10 C  pz        
+    17     -0.521010   2 C  py               14     -0.474354   2 C  pz        
+    33      0.440456   6 C  pz               32     -0.346523   6 C  py        
+     5     -0.324995   1 C  pz               27     -0.289557   6 C  px        
+
+ Vector   32  Occ=0.000000D+00  E= 7.192860D-01
+              MO Center=  2.6D-01, -1.2D-01,  6.2D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.916235   2 C  py                7      0.771731   1 C  px        
+    31     -0.748009   6 C  px               15     -0.553139   2 C  s         
+    28     -0.480171   6 C  py               32      0.475129   6 C  py        
+    27      0.464922   6 C  px               45     -0.451179  10 C  s         
+    43      0.427964  10 C  py                3     -0.419823   1 C  px        
+
+ Vector   33  Occ=0.000000D+00  E= 7.683687D-01
+              MO Center=  1.4D-01, -3.9D-01,  6.1D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.141053   6 C  pz                9     -0.878448   1 C  pz        
+    29     -0.650888   6 C  pz                5      0.516847   1 C  pz        
+    17     -0.396829   2 C  py               38      0.336093   9 H  s         
+    19     -0.329019   3 H  s                23      0.310139   5 H  s         
+    48      0.310010  10 C  pz               30     -0.271188   6 C  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.198205D-01
+              MO Center=  1.4D-01,  4.4D-01,  5.4D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.920559   2 C  py               48      0.760605  10 C  pz        
+    45     -0.734275  10 C  s                44     -0.729945  10 C  pz        
+     8     -0.539248   1 C  py               33     -0.510717   6 C  pz        
+    30      0.398235   6 C  s                32     -0.388343   6 C  py        
+    18     -0.383698   2 C  pz               14      0.380008   2 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.409061D-01
+              MO Center=  4.0D-01,  1.1D-01,  8.1D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.987129   2 C  px                7      0.662803   1 C  px        
+    12     -0.662924   2 C  px               45     -0.630318  10 C  s         
+    17      0.596765   2 C  py               32     -0.568034   6 C  py        
+     6      0.447329   1 C  s                36     -0.425522   8 H  s         
+    31      0.416613   6 C  px               43      0.363835  10 C  py        
+
+ Vector   36  Occ=0.000000D+00  E= 8.554408D-01
+              MO Center=  1.2D-01,  1.1D+00,  4.3D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51     -0.658737  12 H  s                47      0.624491  10 C  py        
+    16      0.615931   2 C  px                7      0.468755   1 C  px        
+    49     -0.467861  11 H  s                43     -0.463509  10 C  py        
+    13     -0.442431   2 C  py               45      0.389908  10 C  s         
+     8      0.383760   1 C  py               12     -0.381307   2 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.749414D-01
+              MO Center= -4.8D-01,  1.1D-01,  1.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.443979   2 C  py               18      0.886182   2 C  pz        
+    31     -0.785349   6 C  px                8     -0.771165   1 C  py        
+    45     -0.713273  10 C  s                 9     -0.707277   1 C  pz        
+    30      0.680580   6 C  s                16     -0.532371   2 C  px        
+    14     -0.528087   2 C  pz               20     -0.446812   3 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.314431D-01
+              MO Center= -4.1D-02, -3.0D-01, -2.7D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.411516   6 C  pz                9      1.262503   1 C  pz        
+    18     -1.164050   2 C  pz               17      1.114860   2 C  py        
+    45     -0.815221  10 C  s                 8     -0.689917   1 C  py        
+    24     -0.691806   5 H  s                35     -0.687329   7 H  s         
+    29     -0.595327   6 C  pz                5     -0.537010   1 C  pz        
+
+ Vector   39  Occ=0.000000D+00  E= 9.803597D-01
+              MO Center= -2.1D-01, -8.0D-01, -6.0D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.251233   2 C  py               45     -0.849109  10 C  s         
+     8     -0.710934   1 C  py               20     -0.581105   3 H  s         
+    19      0.522244   3 H  s                35     -0.523911   7 H  s         
+    38      0.492795   9 H  s                 7      0.488303   1 C  px        
+    13     -0.462893   2 C  py               34      0.462492   7 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.920625D-01
+              MO Center=  3.4D-01, -7.2D-02, -3.9D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.430932   2 C  px               32     -1.289928   6 C  py        
+     8      1.137043   1 C  py               37      0.933915   8 H  s         
+    46     -0.822454  10 C  px                6      0.780405   1 C  s         
+    31     -0.722546   6 C  px               52      0.709874  12 H  s         
+    30     -0.684359   6 C  s                22     -0.669685   4 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.041755D+00
+              MO Center= -1.8D-01, -7.4D-01, -7.7D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.811636   3 H  s                18      0.692001   2 C  pz        
+    46      0.621669  10 C  px               19     -0.608623   3 H  s         
+    39      0.573200   9 H  s                35     -0.531747   7 H  s         
+    23      0.511745   5 H  s                52     -0.511305  12 H  s         
+    34      0.494273   7 H  s                38     -0.478430   9 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.058266D+00
+              MO Center= -2.5D-02,  7.9D-01,  6.6D-02, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.743079  10 C  px               52     -1.255836  12 H  s         
+    50      1.226249  11 H  s                42     -0.865462  10 C  px        
+    24      0.745900   5 H  s                 8      0.632476   1 C  py        
+    32     -0.618323   6 C  py               37      0.559723   8 H  s         
+    35     -0.514183   7 H  s                31     -0.401522   6 C  px        
+
+ Vector   43  Occ=0.000000D+00  E= 1.083572D+00
+              MO Center=  1.1D-01, -5.1D-01, -3.7D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.855081   9 H  s                20     -0.746846   3 H  s         
+    36      0.702127   8 H  s                16      0.621512   2 C  px        
+    19      0.576685   3 H  s                38     -0.566210   9 H  s         
+    21     -0.554971   4 H  s                33      0.522653   6 C  pz        
+    37     -0.505864   8 H  s                 6      0.463319   1 C  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.086364D+00
+              MO Center= -2.4D-01, -8.4D-01,  2.3D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.843069   5 H  s                46     -0.738616  10 C  px        
+    39      0.726897   9 H  s                35     -0.716433   7 H  s         
+    23     -0.659498   5 H  s                34      0.624064   7 H  s         
+    21      0.564141   4 H  s                20     -0.534323   3 H  s         
+     9     -0.517342   1 C  pz               38     -0.450556   9 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.118065D+00
+              MO Center= -4.9D-01, -4.6D-02,  1.0D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.138327   4 H  s                21     -0.793441   4 H  s         
+    45      0.619882  10 C  s                36     -0.610189   8 H  s         
+    50     -0.594512  11 H  s                 7      0.587933   1 C  px        
+    17     -0.561547   2 C  py                6     -0.545551   1 C  s         
+    47      0.523073  10 C  py                3     -0.516419   1 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.142461D+00
+              MO Center=  7.5D-01, -1.6D-01, -5.4D-02, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.414922   2 C  py               31     -1.276224   6 C  px        
+    47      1.086061  10 C  py               37      1.044019   8 H  s         
+    52     -0.645025  12 H  s                35      0.589244   7 H  s         
+     6      0.541753   1 C  s                45     -0.538374  10 C  s         
+    50     -0.533730  11 H  s                36     -0.494444   8 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.169064D+00
+              MO Center= -1.7D-01, -1.0D-01,  2.4D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.942815   2 C  py               45     -1.537473  10 C  s         
+    47      1.422800  10 C  py                7      1.032743   1 C  px        
+    30      0.945330   6 C  s                13     -0.722375   2 C  py        
+    50     -0.633050  11 H  s                15      0.593677   2 C  s         
+    52     -0.547581  12 H  s                23     -0.525684   5 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.431585D+00
+              MO Center=  1.0D-02,  5.3D-01, -2.8D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      2.366971  10 C  s                41     -1.272442  10 C  s         
+    17     -0.990223   2 C  py               11     -0.930476   2 C  s         
+    15      0.889882   2 C  s                52     -0.632777  12 H  s         
+    50     -0.622705  11 H  s                 2     -0.555855   1 C  s         
+    26     -0.504213   6 C  s                30      0.490207   6 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.512945D+00
+              MO Center= -4.3D-03,  7.5D-01, -2.6D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      4.081030   2 C  px               46     -2.851817  10 C  px        
+    30     -1.655281   6 C  s                 6      1.366146   1 C  s         
+    12     -0.806899   2 C  px               50     -0.802910  11 H  s         
+     8      0.780644   1 C  py               32     -0.759055   6 C  py        
+    51      0.687073  12 H  s                52      0.685433  12 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.757186D+00
+              MO Center=  4.7D-02,  3.5D-01, -3.9D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      3.536042  10 C  s                 6     -2.242018   1 C  s         
+    17     -1.849173   2 C  py               30     -1.805463   6 C  s         
+    15     -1.519979   2 C  s                41     -1.268116  10 C  s         
+    47     -1.169250  10 C  py                2      1.024483   1 C  s         
+    26      0.977426   6 C  s                11      0.647366   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.895348D+00
+              MO Center=  1.9D-01,  2.9D-02,  4.5D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.170493   2 C  s                30     -2.974920   6 C  s         
+    45     -2.535859  10 C  s                 6     -2.054170   1 C  s         
+    11     -1.657764   2 C  s                26      1.054475   6 C  s         
+    47      0.805130  10 C  py               32     -0.745135   6 C  py        
+     2      0.720163   1 C  s                41      0.537670  10 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.050323D+00
+              MO Center= -1.6D-01, -6.9D-01,  4.6D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.366652   1 C  s                30     -3.810609   6 C  s         
+    16      2.920420   2 C  px                2     -1.564982   1 C  s         
+    26      1.429921   6 C  s                46     -0.994787  10 C  px        
+     7      0.819708   1 C  px               31      0.712756   6 C  px        
+    32     -0.595234   6 C  py               24     -0.489726   5 H  s         
 
 
  center of mass
  --------------
- x =   0.01466220 y =   0.02366541 z =   0.01883531
+ x =   0.01466636 y =   0.02367394 z =   0.01883369
 
  moments of inertia (a.u.)
  ------------------
-         196.531515778315          -4.288863654176          15.781153855132
-          -4.288863654176         213.647589658697           6.081899776785
-          15.781153855132           6.081899776785         383.178408417781
+         196.532768029699          -4.288584925675          15.780658664114
+          -4.288584925675         213.646679722243           6.081212130127
+          15.780658664114           6.081212130127         383.178791175663
 
      Multipole analysis of the density
      ---------------------------------
@@ -39627,19 +63683,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.025802     -0.176890     -0.176890      0.327979
-     1   0 1 0     -0.191208      0.176711      0.176711     -0.544630
-     1   0 0 1     -0.010384     -0.236936     -0.236936      0.463489
+     1   1 0 0     -0.025797     -0.176941     -0.176941      0.328085
+     1   0 1 0     -0.191177      0.176617      0.176617     -0.544412
+     1   0 0 1     -0.010369     -0.236908     -0.236908      0.463448
 
-     2   2 0 0    -18.912523    -74.984438    -74.984438    131.056353
-     2   1 1 0      0.205157     -1.419326     -1.419326      3.043808
-     2   1 0 1     -0.065081      4.990401      4.990401    -10.045883
-     2   0 2 0    -19.506268    -68.557233    -68.557233    117.608199
-     2   0 1 1     -0.141168      1.796516      1.796516     -3.734199
-     2   0 0 2    -20.652519    -16.736793    -16.736793     12.821067
+     2   2 0 0    -18.912503    -74.984096    -74.984096    131.055689
+     2   1 1 0      0.205170     -1.419260     -1.419260      3.043689
+     2   1 0 1     -0.065043      4.990253      4.990253    -10.045549
+     2   0 2 0    -19.506283    -68.557503    -68.557503    117.608724
+     2   0 1 1     -0.141240      1.796308      1.796308     -3.733856
+     2   0 0 2    -20.652510    -16.736814    -16.736814     12.821118
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -39660,28 +63777,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.429746  -1.246891   0.251669    0.000655  -0.001720  -0.002525
-   2 C       0.022100   0.216624   0.087810    0.004479  -0.007989  -0.007929
-   3 H      -2.769564  -2.346956  -1.475838   -0.001832  -0.000450   0.000763
-   4 H      -4.019851   0.032349   0.522960    0.003286  -0.001173  -0.000433
-   5 H      -2.378012  -2.588901   1.824614    0.000172   0.001045  -0.001966
-   6 C       2.347601  -1.368638  -0.137757    0.001784  -0.002323   0.011011
-   7 H       2.505841  -2.726933   1.434789    0.002178   0.005296   0.013059
-   8 H       4.079127  -0.241321  -0.193573    0.001063  -0.001725   0.000017
-   9 H       1.985784  -2.102271  -2.060776   -0.017695   0.021763  -0.008007
-  10 C       0.142600   2.713977  -0.102809    0.001193  -0.005520  -0.008141
-  11 H      -1.517879   3.873130   0.105403    0.004712  -0.005053   0.004349
-  12 H       1.947200   3.665845  -0.287576    0.000005  -0.002148  -0.000199
+   1 C      -2.429736  -1.246885   0.251662    0.000655  -0.001717  -0.002522
+   2 C       0.022104   0.216644   0.087787    0.004478  -0.007983  -0.007933
+   3 H      -2.769562  -2.346969  -1.475849   -0.001833  -0.000453   0.000759
+   4 H      -4.019840   0.032348   0.522955    0.003287  -0.001174  -0.000433
+   5 H      -2.377995  -2.588898   1.824619    0.000172   0.001042  -0.001963
+   6 C       2.347604  -1.368643  -0.137755    0.001790  -0.002325   0.011010
+   7 H       2.505829  -2.726922   1.434817    0.002179   0.005294   0.013062
+   8 H       4.079114  -0.241327  -0.193578    0.001059  -0.001726   0.000017
+   9 H       1.985767  -2.102276  -2.060777   -0.017696   0.021764  -0.008007
+  10 C       0.142605   2.714000  -0.102788    0.001194  -0.005509  -0.008138
+  11 H      -1.517878   3.873112   0.105394    0.004718  -0.005060   0.004347
+  12 H       1.947191   3.665829  -0.287568   -0.000002  -0.002155  -0.000199
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     2
- neb: final energy  -156.36402496108167     
+ neb: final energy  -156.36402429688837     
  neb: running bead                     3
 
                                  NWChem DFT Module
@@ -39691,6 +63808,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -39707,9 +63834,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -39738,7 +63865,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -39750,317 +63877,574 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    270.5
-   Time prior to 1st pass:    270.5
+   Time after variat. SCF:     47.2
+   Time prior to 1st pass:     47.2
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215556
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.937D+05 #integrals = 8.837D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1149543
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3326368221 -2.77D+02  6.30D-04  7.51D-04   271.1
- d= 0,ls=0.0,diis     2   -156.3327844371 -1.48D-04  1.92D-04  3.98D-05   271.4
- d= 0,ls=0.0,diis     3   -156.3327853751 -9.38D-07  8.70D-05  3.83D-05   271.7
- d= 0,ls=0.0,diis     4   -156.3327901730 -4.80D-06  9.89D-06  2.04D-07   272.0
- d= 0,ls=0.0,diis     5   -156.3327902037 -3.08D-08  3.20D-06  1.60D-08   272.3
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3327902049 -1.21D-09  1.51D-06  9.86D-09   272.6
- d= 0,ls=0.0,diis     7   -156.3327902063 -1.33D-09  3.79D-07  9.16D-11   272.9
+ d= 0,ls=0.0,diis     1   -156.3326354290 -2.77D+02  6.30D-04  7.51D-04    47.2
+ d= 0,ls=0.0,diis     2   -156.3327831092 -1.48D-04  1.93D-04  3.98D-05    47.3
+ d= 0,ls=0.0,diis     3   -156.3327840229 -9.14D-07  8.78D-05  3.86D-05    47.3
+ d= 0,ls=0.0,diis     4   -156.3327888579 -4.84D-06  1.05D-05  2.42D-07    47.3
+ d= 0,ls=0.0,diis     5   -156.3327888867 -2.87D-08  4.89D-06  6.33D-08    47.4
 
 
-         Total DFT energy =     -156.332790206257
-      One electron energy =     -447.628976094133
-           Coulomb energy =      195.083940336324
-    Exchange-Corr. energy =      -24.602047923081
- Nuclear repulsion energy =      120.814293474633
+         Total DFT energy =     -156.332788886655
+      One electron energy =     -447.629094387269
+           Coulomb energy =      195.083946123128
+    Exchange-Corr. energy =      -24.602054414657
+ Nuclear repulsion energy =      120.814413792143
 
- Numeric. integr. density =       31.999972921112
+ Numeric. integr. density =       31.999972920202
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009090D+01
+ Vector    1  Occ=2.000000D+00  E=-1.012678D+01
+              MO Center=  1.8D-02,  9.7D-02,  8.2D-02, r^2= 3.3D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985096   2 C  s                11      0.111053   2 C  s         
+    15     -0.098390   2 C  s                45      0.033368  10 C  s         
+    25     -0.031886   6 C  s                 1     -0.030210   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011897D+01
+              MO Center=  1.2D+00, -7.2D-01, -1.7D-02, r^2= 5.3D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.984121   6 C  s                26      0.111974   6 C  s         
+    30     -0.091515   6 C  s                 1     -0.058724   1 C  s         
+    10      0.030201   2 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011430D+01
+              MO Center= -1.3D+00, -6.9D-01,  1.5D-01, r^2= 5.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.984133   1 C  s                 2      0.112272   1 C  s         
+     6     -0.094464   1 C  s                25      0.057057   6 C  s         
+    10      0.031619   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009088D+01
               MO Center=  9.3D-02,  1.4D+00, -1.4D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985377  10 C  s         
+    40      0.985377  10 C  s                41      0.106942  10 C  s         
+    45     -0.082519  10 C  s                15      0.025546   2 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.185315D-01
+ Vector    5  Occ=2.000000D+00  E=-8.185364D-01
               MO Center=  1.2D-01, -1.8D-02, -1.5D-02, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.350633   2 C  s                30      0.255069   6 C  s         
-     6      0.204598   1 C  s                45      0.174908  10 C  s         
-    11      0.168346   2 C  s                10     -0.164826   2 C  s         
+    15      0.350638   2 C  s                30      0.255072   6 C  s         
+     6      0.204600   1 C  s                45      0.174892  10 C  s         
+    11      0.168348   2 C  s                10     -0.164827   2 C  s         
+    25     -0.108662   6 C  s                26      0.106650   6 C  s         
+    41      0.106240  10 C  s                40     -0.095865  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.953195D-01
+ Vector    6  Occ=2.000000D+00  E=-6.953236D-01
               MO Center= -5.3D-01, -5.6D-01,  8.2D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.547409   1 C  s                30     -0.340672   6 C  s         
-     1     -0.178460   1 C  s                 2      0.168542   1 C  s         
-    12     -0.150606   2 C  px        
+     6      0.547405   1 C  s                30     -0.340689   6 C  s         
+     1     -0.178458   1 C  s                 2      0.168540   1 C  s         
+    12     -0.150611   2 C  px               25      0.111493   6 C  s         
+    21      0.107780   4 H  s                26     -0.104496   6 C  s         
+    19      0.101627   3 H  s                23      0.101798   5 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.756977D-01
+ Vector    7  Occ=2.000000D+00  E=-6.756966D-01
               MO Center=  3.3D-01,  4.3D-01, -3.1D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.417817  10 C  s                30     -0.379210   6 C  s         
-    13      0.203547   2 C  py               41      0.173904  10 C  s         
-    40     -0.166737  10 C  s         
+    45      0.417809  10 C  s                30     -0.379191   6 C  s         
+    13      0.203557   2 C  py               41      0.173906  10 C  s         
+    40     -0.166739  10 C  s                 6     -0.130607   1 C  s         
+    25      0.124358   6 C  s                26     -0.119900   6 C  s         
+    49      0.104019  11 H  s                51      0.090692  12 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.177746D-01
+ Vector    8  Occ=2.000000D+00  E=-5.177730D-01
               MO Center=  2.1D-01,  2.3D-01,  3.7D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.471556   2 C  s                45     -0.262863  10 C  s         
-    30     -0.243388   6 C  s                43     -0.188691  10 C  py        
-     6     -0.184872   1 C  s                27     -0.167473   6 C  px        
-     3      0.150572   1 C  px        
+    15      0.471553   2 C  s                45     -0.262862  10 C  s         
+    30     -0.243394   6 C  s                43     -0.188668  10 C  py        
+     6     -0.184876   1 C  s                27     -0.167482   6 C  px        
+     3      0.150582   1 C  px               10     -0.126686   2 C  s         
+    11      0.125626   2 C  s                51     -0.120517  12 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.624704D-01
+ Vector    9  Occ=2.000000D+00  E=-4.624730D-01
               MO Center=  3.2D-01, -3.0D-01,  5.5D-03, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.213046   6 C  pz               42     -0.168159  10 C  px        
-    34      0.163777   7 H  s                33      0.160999   6 C  pz        
+    29      0.213074   6 C  pz               42     -0.168115  10 C  px        
+    34      0.163779   7 H  s                33      0.161017   6 C  pz        
+    12     -0.143300   2 C  px                4      0.133368   1 C  py        
+    35      0.123330   7 H  s                28     -0.119135   6 C  py        
+    14      0.118443   2 C  pz               19     -0.118936   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.464106D-01
+ Vector   10  Occ=2.000000D+00  E=-4.464102D-01
               MO Center=  2.4D-02,  2.4D-01,  4.2D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.236690  10 C  py               13      0.230031   2 C  py        
-    27      0.188201   6 C  px                3     -0.182235   1 C  px        
-    17      0.171040   2 C  py               45     -0.170103  10 C  s         
+    43     -0.236691  10 C  py               13      0.230022   2 C  py        
+    27      0.188187   6 C  px                3     -0.182233   1 C  px        
+    17      0.171039   2 C  py               45     -0.170133  10 C  s         
+    36      0.141625   8 H  s                21      0.138433   4 H  s         
+    47     -0.126748  10 C  py               31      0.125893   6 C  px        
 
- Vector   11  Occ=2.000000D+00  E=-4.359905D-01
+ Vector   11  Occ=2.000000D+00  E=-4.359926D-01
               MO Center= -1.2D-01,  6.1D-02, -2.4D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.217611  10 C  px                5      0.174264   1 C  pz        
-    29      0.160627   6 C  pz        
+    42      0.217621  10 C  px                5      0.174248   1 C  pz        
+    29      0.160592   6 C  pz               23      0.148012   5 H  s         
+    46      0.143970  10 C  px               49     -0.140988  11 H  s         
+    12      0.140062   2 C  px               38     -0.134389   9 H  s         
+    39     -0.133632   9 H  s                 9      0.130250   1 C  pz        
 
- Vector   12  Occ=2.000000D+00  E=-3.937646D-01
+ Vector   12  Occ=2.000000D+00  E=-3.937694D-01
               MO Center= -6.0D-01, -7.5D-01, -6.8D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.305395   1 C  pz                9      0.243669   1 C  pz        
-    19     -0.213776   3 H  s                20     -0.197631   3 H  s         
-    29     -0.193216   6 C  pz               33     -0.167028   6 C  pz        
+     5      0.305399   1 C  pz                9      0.243672   1 C  pz        
+    19     -0.213780   3 H  s                20     -0.197633   3 H  s         
+    29     -0.193214   6 C  pz               33     -0.167027   6 C  pz        
+    34     -0.122993   7 H  s                38      0.119609   9 H  s         
+    23      0.110648   5 H  s                35     -0.103750   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.716111D-01
+ Vector   13  Occ=2.000000D+00  E=-3.716110D-01
               MO Center= -5.5D-01, -2.7D-02,  1.6D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.278713   1 C  py                8      0.221413   1 C  py        
-    42      0.196843  10 C  px               21      0.183805   4 H  s         
-    22      0.168957   4 H  s                23     -0.166152   5 H  s         
-    24     -0.163399   5 H  s                51      0.151035  12 H  s         
-    52      0.150618  12 H  s         
+     4      0.278697   1 C  py                8      0.221404   1 C  py        
+    42      0.196848  10 C  px               21      0.183802   4 H  s         
+    22      0.168953   4 H  s                23     -0.166151   5 H  s         
+    24     -0.163398   5 H  s                51      0.151038  12 H  s         
+    52      0.150620  12 H  s                13     -0.135587   2 C  py        
 
- Vector   14  Occ=2.000000D+00  E=-3.502528D-01
+ Vector   14  Occ=2.000000D+00  E=-3.502550D-01
               MO Center=  4.4D-01, -3.0D-01,  6.7D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.240373   1 C  px               37      0.213221   8 H  s         
-    36      0.192582   8 H  s                27      0.191622   6 C  px        
-     7      0.184140   1 C  px               12     -0.179610   2 C  px        
-    28      0.178475   6 C  py               13     -0.173274   2 C  py        
-    31      0.155629   6 C  px        
+     3      0.240368   1 C  px               37      0.213219   8 H  s         
+    36      0.192583   8 H  s                27      0.191621   6 C  px        
+     7      0.184134   1 C  px               12     -0.179604   2 C  px        
+    28      0.178482   6 C  py               13     -0.173279   2 C  py        
+    31      0.155629   6 C  px               32      0.148712   6 C  py        
 
- Vector   15  Occ=2.000000D+00  E=-3.257650D-01
+ Vector   15  Occ=2.000000D+00  E=-3.257646D-01
               MO Center=  3.6D-01,  2.6D-02, -3.3D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.264554   6 C  py               12      0.235790   2 C  px        
-    32      0.209734   6 C  py               16      0.178919   2 C  px        
-    50      0.168949  11 H  s                39     -0.154022   9 H  s         
+    28      0.264557   6 C  py               12      0.235784   2 C  px        
+    32      0.209739   6 C  py               16      0.178912   2 C  px        
+    50      0.168959  11 H  s                39     -0.154022   9 H  s         
+    42     -0.148630  10 C  px               49      0.148117  11 H  s         
+    27     -0.143263   6 C  px               13     -0.132406   2 C  py        
 
- Vector   16  Occ=2.000000D+00  E=-2.298383D-01
+ Vector   16  Occ=2.000000D+00  E=-2.298380D-01
               MO Center=  1.2D-01,  5.9D-01, -1.2D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.375909  10 C  pz               44      0.344997  10 C  pz        
-    18      0.310355   2 C  pz               14      0.286245   2 C  pz        
-    39      0.165873   9 H  s         
+    48      0.375898  10 C  pz               44      0.344989  10 C  pz        
+    18      0.310369   2 C  pz               14      0.286257   2 C  pz        
+    39      0.165874   9 H  s                29     -0.129388   6 C  pz        
+    20      0.120908   3 H  s                33     -0.120401   6 C  pz        
+    38      0.106566   9 H  s                24     -0.098676   5 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.884868D-02
+ Vector   17  Occ=0.000000D+00  E= 3.885188D-02
               MO Center= -3.4D-02,  5.0D-01, -9.7D-02, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.658275   2 C  pz               48     -0.622569  10 C  pz        
-    20      0.415033   3 H  s                14      0.379346   2 C  pz        
-    39      0.324164   9 H  s                44     -0.318769  10 C  pz        
-    24     -0.160138   5 H  s                35     -0.154397   7 H  s         
-    45      0.152519  10 C  s         
+    18      0.658272   2 C  pz               48     -0.622587  10 C  pz        
+    20      0.415036   3 H  s                14      0.379343   2 C  pz        
+    39      0.324156   9 H  s                44     -0.318774  10 C  pz        
+    24     -0.160155   5 H  s                35     -0.154410   7 H  s         
+    45      0.152504  10 C  s                 9      0.149954   1 C  pz        
 
- Vector   18  Occ=0.000000D+00  E= 9.867868D-02
+ Vector   18  Occ=0.000000D+00  E= 9.867356D-02
               MO Center=  6.0D-01, -8.6D-01, -2.9D-01, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.247928   6 C  s                39     -1.036713   9 H  s         
-     6      0.770969   1 C  s                35     -0.721294   7 H  s         
-    24     -0.531259   5 H  s                20     -0.480901   3 H  s         
-    32     -0.420520   6 C  py               45      0.390786  10 C  s         
-    33     -0.325202   6 C  pz                8     -0.296202   1 C  py        
+    30      1.247921   6 C  s                39     -1.036789   9 H  s         
+     6      0.770907   1 C  s                35     -0.721265   7 H  s         
+    24     -0.531232   5 H  s                20     -0.480896   3 H  s         
+    32     -0.420538   6 C  py               45      0.390716  10 C  s         
+    33     -0.325252   6 C  pz                8     -0.296211   1 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.409459D-01
+ Vector   19  Occ=0.000000D+00  E= 1.409452D-01
               MO Center=  2.0D-01,  1.8D-01, -2.5D-03, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.010420   1 C  s                22     -0.988626   4 H  s         
-    37     -0.967555   8 H  s                52     -0.680251  12 H  s         
-    45      0.572882  10 C  s                31      0.529555   6 C  px        
-    39      0.523526   9 H  s                32      0.520094   6 C  py        
-    47      0.511841  10 C  py               50     -0.443765  11 H  s         
+     6      1.010565   1 C  s                22     -0.988682   4 H  s         
+    37     -0.967573   8 H  s                52     -0.680212  12 H  s         
+    45      0.572851  10 C  s                31      0.529564   6 C  px        
+    39      0.523464   9 H  s                32      0.520058   6 C  py        
+    47      0.511830  10 C  py               50     -0.443755  11 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.697842D-01
-              MO Center= -8.3D-02,  6.4D-01,  8.1D-02, r^2= 5.3D+00
+ Vector   20  Occ=0.000000D+00  E= 1.697852D-01
+              MO Center= -8.3D-02,  6.3D-01,  8.1D-02, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.005227  11 H  s                52     -0.866331  12 H  s         
-    22      0.820430   4 H  s                46      0.818947  10 C  px        
-     7      0.723696   1 C  px               37     -0.599129   8 H  s         
-    35      0.523745   7 H  s                31      0.440308   6 C  px        
-    33     -0.400550   6 C  pz               16      0.279349   2 C  px        
+    50      1.005153  11 H  s                52     -0.866299  12 H  s         
+    22      0.820441   4 H  s                46      0.818895  10 C  px        
+     7      0.723725   1 C  px               37     -0.599162   8 H  s         
+    35      0.523820   7 H  s                31      0.440317   6 C  px        
+    33     -0.400593   6 C  pz               16      0.279380   2 C  px        
 
- Vector   21  Occ=0.000000D+00  E= 1.746001D-01
+ Vector   21  Occ=0.000000D+00  E= 1.745957D-01
               MO Center= -3.0D-01, -1.1D+00,  2.6D-01, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.425509   5 H  s                 6     -1.122535   1 C  s         
-    39     -0.870396   9 H  s                30      0.740332   6 C  s         
-     8      0.706954   1 C  py               33     -0.686238   6 C  pz        
-    37     -0.571567   8 H  s                35      0.479693   7 H  s         
-     9     -0.405548   1 C  pz               20      0.397149   3 H  s         
+    24      1.425526   5 H  s                 6     -1.122517   1 C  s         
+    39     -0.870364   9 H  s                30      0.740290   6 C  s         
+     8      0.706971   1 C  py               33     -0.686225   6 C  pz        
+    37     -0.571525   8 H  s                35      0.479701   7 H  s         
+     9     -0.405557   1 C  pz               20      0.397147   3 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.829297D-01
+ Vector   22  Occ=0.000000D+00  E= 1.829282D-01
               MO Center= -7.9D-02, -7.1D-01, -3.5D-02, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.441109   1 C  s                35      1.133469   7 H  s         
-    20     -1.113196   3 H  s                30     -0.771807   6 C  s         
-    33     -0.737135   6 C  pz               22     -0.565560   4 H  s         
-    45     -0.565375  10 C  s                52      0.501364  12 H  s         
-     9     -0.467749   1 C  pz               37      0.389043   8 H  s         
+     6      1.441037   1 C  s                35      1.133487   7 H  s         
+    20     -1.113234   3 H  s                30     -0.771875   6 C  s         
+    33     -0.737144   6 C  pz               22     -0.565482   4 H  s         
+    45     -0.565249  10 C  s                52      0.501331  12 H  s         
+     9     -0.467801   1 C  pz               37      0.389150   8 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.018586D-01
+ Vector   23  Occ=0.000000D+00  E= 2.018627D-01
               MO Center=  6.4D-01,  9.0D-01,  7.7D-02, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.726340  10 C  s                30     -1.281405   6 C  s         
-    52     -1.052947  12 H  s                50     -1.042258  11 H  s         
-    37      0.913952   8 H  s                35      0.631917   7 H  s         
-     6     -0.481446   1 C  s                17     -0.480942   2 C  py        
-    33     -0.412632   6 C  pz               47      0.399045  10 C  py        
+    45      1.726357  10 C  s                30     -1.281450   6 C  s         
+    52     -1.052989  12 H  s                50     -1.042272  11 H  s         
+    37      0.913956   8 H  s                35      0.631865   7 H  s         
+     6     -0.481497   1 C  s                17     -0.480986   2 C  py        
+    33     -0.412592   6 C  pz               47      0.399091  10 C  py        
 
- Vector   24  Occ=0.000000D+00  E= 2.101319D-01
+ Vector   24  Occ=0.000000D+00  E= 2.101299D-01
               MO Center= -8.4D-01, -9.2D-01, -1.3D-01, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.366151   3 H  s                 9      1.186516   1 C  pz        
-    24     -0.874554   5 H  s                22     -0.671980   4 H  s         
-    35      0.615083   7 H  s                39     -0.578860   9 H  s         
-    15      0.519476   2 C  s                33     -0.502740   6 C  pz        
-    30     -0.472855   6 C  s                45     -0.405578  10 C  s         
+    20      1.366113   3 H  s                 9      1.186514   1 C  pz        
+    24     -0.874599   5 H  s                22     -0.671978   4 H  s         
+    35      0.615099   7 H  s                39     -0.578870   9 H  s         
+    15      0.519464   2 C  s                33     -0.502748   6 C  pz        
+    30     -0.472754   6 C  s                45     -0.405799  10 C  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.376160D-01
+ Vector   25  Occ=0.000000D+00  E= 2.376161D-01
               MO Center= -2.1D-01,  2.6D-01,  1.9D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.067026   4 H  s                50     -0.969575  11 H  s         
-     8     -0.869494   1 C  py               37     -0.851850   8 H  s         
-    32      0.804789   6 C  py               24     -0.718077   5 H  s         
-    35      0.697562   7 H  s                46     -0.658566  10 C  px        
-    30      0.654915   6 C  s                52      0.651506  12 H  s         
+    22      1.067033   4 H  s                50     -0.969614  11 H  s         
+     8     -0.869511   1 C  py               37     -0.851834   8 H  s         
+    32      0.804792   6 C  py               24     -0.718004   5 H  s         
+    35      0.697523   7 H  s                46     -0.658563  10 C  px        
+    30      0.654960   6 C  s                52      0.651486  12 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.615843D-01
+ Vector   26  Occ=0.000000D+00  E= 2.615805D-01
               MO Center= -2.1D-01, -3.7D-01,  5.8D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.911884   2 C  s                 6     -1.154067   1 C  s         
-    31      1.077946   6 C  px                7     -1.043508   1 C  px        
-    30     -1.023244   6 C  s                45     -0.731275  10 C  s         
-    17     -0.715082   2 C  py                8     -0.611727   1 C  py        
-    50      0.359829  11 H  s                47      0.354373  10 C  py        
+    15      2.911818   2 C  s                 6     -1.154033   1 C  s         
+    31      1.077959   6 C  px                7     -1.043501   1 C  px        
+    30     -1.023226   6 C  s                45     -0.731298  10 C  s         
+    17     -0.715109   2 C  py                8     -0.611714   1 C  py        
+    50      0.359897  11 H  s                47      0.354302  10 C  py        
 
- Vector   27  Occ=0.000000D+00  E= 3.448775D-01
+ Vector   27  Occ=0.000000D+00  E= 3.448777D-01
               MO Center=  2.5D-01,  1.7D-01, -3.2D-02, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.398767   2 C  px               46     -1.476856  10 C  px        
-    30     -1.465793   6 C  s                52      1.164518  12 H  s         
-     6      1.129692   1 C  s                31      1.073714   6 C  px        
-    50     -1.073045  11 H  s                32     -0.962116   6 C  py        
-     7      0.930167   1 C  px                8      0.855295   1 C  py        
+    16      2.398736   2 C  px               46     -1.476917  10 C  px        
+    30     -1.465749   6 C  s                52      1.164576  12 H  s         
+     6      1.129684   1 C  s                31      1.073696   6 C  px        
+    50     -1.073103  11 H  s                32     -0.962085   6 C  py        
+     7      0.930156   1 C  px                8      0.855284   1 C  py        
 
- Vector   28  Occ=0.000000D+00  E= 4.281573D-01
+ Vector   28  Occ=0.000000D+00  E= 4.281645D-01
               MO Center=  1.0D-01,  1.1D+00, -1.2D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.081577   2 C  py               45     -2.952160  10 C  s         
-    47      2.795691  10 C  py               15      2.314713   2 C  s         
-    31     -0.928502   6 C  px                7      0.811446   1 C  px        
-    37      0.661233   8 H  s                22      0.552684   4 H  s         
-    48     -0.455379  10 C  pz               52     -0.455041  12 H  s         
+    17      3.081596   2 C  py               45     -2.952238  10 C  s         
+    47      2.795748  10 C  py               15      2.314836   2 C  s         
+    31     -0.928474   6 C  px                7      0.811440   1 C  px        
+    37      0.661230   8 H  s                22      0.552679   4 H  s         
+    48     -0.455334  10 C  pz               52     -0.455042  12 H  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.487217D-01
+ Vector   29  Occ=0.000000D+00  E= 6.487197D-01
               MO Center= -5.2D-02, -6.7D-01,  6.3D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.686779   6 C  px                8      0.565844   1 C  py        
-    27     -0.488123   6 C  px                7     -0.455168   1 C  px        
-     3      0.428410   1 C  px               15      0.369907   2 C  s         
-    21     -0.364583   4 H  s                36     -0.332033   8 H  s         
-     4     -0.319469   1 C  py               43      0.299247  10 C  py        
+    31      0.686798   6 C  px                8      0.565838   1 C  py        
+    27     -0.488129   6 C  px                7     -0.455194   1 C  px        
+     3      0.428435   1 C  px               15      0.369950   2 C  s         
+    21     -0.364577   4 H  s                36     -0.332035   8 H  s         
+     4     -0.319456   1 C  py               43      0.299216  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.822041D-01
+              MO Center= -6.7D-01, -1.6D-01, -6.7D-03, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.790489   1 C  px               17      0.648048   2 C  py        
+     8      0.617656   1 C  py               46     -0.594276  10 C  px        
+     3     -0.521136   1 C  px               32     -0.502251   6 C  py        
+     4     -0.450718   1 C  py               15     -0.411255   2 C  s         
+     6      0.404764   1 C  s                 9     -0.371611   1 C  pz        
+
+ Vector   31  Occ=0.000000D+00  E= 7.237283D-01
+              MO Center= -4.7D-01,  2.3D-01,  1.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.707565   1 C  pz               44     -0.603906  10 C  pz        
+     7      0.530988   1 C  px               48      0.526993  10 C  pz        
+    14     -0.493277   2 C  pz                5     -0.402931   1 C  pz        
+    17      0.376236   2 C  py               19      0.362030   3 H  s         
+     3     -0.300631   1 C  px                8      0.302035   1 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.255778D-01
+              MO Center=  8.2D-01, -2.5D-01, -6.6D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.953481   2 C  py               31     -0.938192   6 C  px        
+    32      0.651799   6 C  py               28     -0.589448   6 C  py        
+    45     -0.517036  10 C  s                27      0.514427   6 C  px        
+     7      0.488497   1 C  px               15     -0.484256   2 C  s         
+    43      0.451016  10 C  py               30      0.419857   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.714658D-01
+              MO Center=  5.1D-01, -9.1D-02, -9.4D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.124676   6 C  pz               17     -0.812500   2 C  py        
+    29     -0.647062   6 C  pz               48      0.611005  10 C  pz        
+     9     -0.490676   1 C  pz               30     -0.464309   6 C  s         
+    18     -0.447172   2 C  pz               44     -0.440782  10 C  pz        
+    45      0.439479  10 C  s                38      0.419717   9 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.027132D-01
+              MO Center=  6.2D-03,  1.4D-01,  4.5D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.263220   2 C  py               45     -0.903089  10 C  s         
+     8     -0.759461   1 C  py               44     -0.629061  10 C  pz        
+     9     -0.537359   1 C  pz               30      0.482925   6 C  s         
+    48      0.475121  10 C  pz               46      0.406571  10 C  px        
+     6      0.399359   1 C  s                32     -0.400234   6 C  py        
+
+ Vector   35  Occ=0.000000D+00  E= 8.359098D-01
+              MO Center=  6.4D-01, -2.7D-02,  2.1D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.762548   2 C  px               18      0.640087   2 C  pz        
+     9     -0.578005   1 C  pz               12     -0.575946   2 C  px        
+    31      0.506247   6 C  px               48     -0.487495  10 C  pz        
+    33      0.480135   6 C  pz               14     -0.452635   2 C  pz        
+    36     -0.424882   8 H  s                39      0.422194   9 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.596570D-01
+              MO Center= -5.3D-02,  1.3D+00,  9.1D-03, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      0.697952  11 H  s                51      0.585829  12 H  s         
+    17     -0.572558   2 C  py               47     -0.570731  10 C  py        
+    16      0.530940   2 C  px               13      0.527463   2 C  py        
+    31      0.455781   6 C  px                9      0.376896   1 C  pz        
+    18     -0.369125   2 C  pz               43      0.350748  10 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.690972D-01
+              MO Center= -3.4D-01, -4.1D-02,  1.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.972579   2 C  px               18     -0.747254   2 C  pz        
+     7      0.742138   1 C  px                8      0.569258   1 C  py        
+    31      0.521148   6 C  px               14      0.515097   2 C  pz        
+    12     -0.497165   2 C  px               39     -0.416139   9 H  s         
+     9      0.391892   1 C  pz               47      0.385223  10 C  py        
+
+ Vector   38  Occ=0.000000D+00  E= 9.260055D-01
+              MO Center= -5.3D-02, -4.1D-01, -6.2D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.361587   6 C  pz               17      1.269990   2 C  py        
+     9      1.159641   1 C  pz               18     -0.991422   2 C  pz        
+    45     -0.917128  10 C  s                 8     -0.878767   1 C  py        
+    24     -0.725415   5 H  s                35     -0.701344   7 H  s         
+    39      0.688048   9 H  s                29     -0.625247   6 C  pz        
+
+ Vector   39  Occ=0.000000D+00  E= 9.828445D-01
+              MO Center=  6.8D-01, -1.1D-01, -8.4D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.513080   2 C  px               32     -1.327276   6 C  py        
+    37      1.078509   8 H  s                46     -0.951721  10 C  px        
+     6      0.882158   1 C  s                 8      0.855482   1 C  py        
+    52      0.787021  12 H  s                31     -0.730405   6 C  px        
+    35     -0.671827   7 H  s                30     -0.623978   6 C  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.898393D-01
+              MO Center= -3.4D-01, -6.2D-01, -1.8D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.117149   2 C  py                8     -0.932027   1 C  py        
+    45     -0.796737  10 C  s                20     -0.784629   3 H  s         
+    22      0.579256   4 H  s                 4      0.555043   1 C  py        
+    19      0.543808   3 H  s                38      0.536062   9 H  s         
+    35     -0.531586   7 H  s                 7      0.499146   1 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.026920D+00
+              MO Center=  1.6D-01, -6.9D-01,  1.1D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35     -0.716388   7 H  s                34      0.677289   7 H  s         
+    18      0.665854   2 C  pz               39      0.649520   9 H  s         
+    22     -0.573131   4 H  s                 8      0.556803   1 C  py        
+    20      0.493494   3 H  s                23      0.426849   5 H  s         
+    38     -0.419959   9 H  s                19     -0.358744   3 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.060423D+00
+              MO Center= -1.9D-01,  3.1D-01,  1.1D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.512833  10 C  px               52     -1.113667  12 H  s         
+    50      1.087215  11 H  s                24      0.959140   5 H  s         
+    42     -0.754914  10 C  px               35     -0.680269   7 H  s         
+     8      0.576948   1 C  py               32     -0.574302   6 C  py        
+    37      0.525546   8 H  s                20     -0.499588   3 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.079137D+00
+              MO Center= -8.5D-02, -3.0D-01, -4.4D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.995527   3 H  s                39     -0.878658   9 H  s         
+    19     -0.689417   3 H  s                52     -0.635641  12 H  s         
+    50      0.625467  11 H  s                36     -0.549837   8 H  s         
+    46      0.545418  10 C  px               38      0.540322   9 H  s         
+     6     -0.515724   1 C  s                16     -0.498692   2 C  px        
+
+ Vector   44  Occ=0.000000D+00  E= 1.088164D+00
+              MO Center= -8.0D-01, -4.1D-01,  2.8D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      0.930829  10 C  px               21     -0.837209   4 H  s         
+    23      0.646251   5 H  s                22      0.640558   4 H  s         
+    24     -0.610770   5 H  s                52     -0.523512  12 H  s         
+    32     -0.510955   6 C  py               31     -0.494119   6 C  px        
+    42     -0.474049  10 C  px               16      0.463129   2 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.125440D+00
+              MO Center= -6.8D-01, -6.6D-01,  3.0D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22     -1.145695   4 H  s                17      1.132845   2 C  py        
+    31     -0.982405   6 C  px               45     -0.795628  10 C  s         
+     7     -0.753687   1 C  px                6      0.736853   1 C  s         
+    21      0.683450   4 H  s                34     -0.671831   7 H  s         
+     3      0.614055   1 C  px               35      0.594695   7 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.143405D+00
+              MO Center=  7.3D-01,  6.6D-01, -7.8D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.499085  10 C  py               17      1.461641   2 C  py        
+    50     -0.985567  11 H  s                37      0.948940   8 H  s         
+    31     -0.920300   6 C  px               52     -0.828691  12 H  s         
+    36     -0.646363   8 H  s                43     -0.645865  10 C  py        
+    32      0.537206   6 C  py               16     -0.494217   2 C  px        
+
+ Vector   47  Occ=0.000000D+00  E= 1.180577D+00
+              MO Center=  3.6D-01, -3.4D-01, -5.5D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.755907   2 C  py               45     -1.676832  10 C  s         
+    47      1.014076  10 C  py                7      0.892467   1 C  px        
+    30      0.884762   6 C  s                15      0.761157   2 C  s         
+    16      0.674982   2 C  px               13     -0.670504   2 C  py        
+     6      0.573075   1 C  s                36      0.546069   8 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.449924D+00
+              MO Center= -5.8D-02,  5.3D-01, -7.2D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      2.477808  10 C  s                41     -1.277905  10 C  s         
+    17     -1.062800   2 C  py               11     -0.899272   2 C  s         
+    15      0.787096   2 C  s                16     -0.727536   2 C  px        
+    52     -0.724744  12 H  s                30      0.654294   6 C  s         
+     2     -0.622270   1 C  s                50     -0.542448  11 H  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.491348D+00
+              MO Center=  2.2D-02,  8.1D-01, -7.8D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      3.912471   2 C  px               46     -2.772404  10 C  px        
+    30     -1.979293   6 C  s                 6      1.489391   1 C  s         
+    50     -0.891638  11 H  s                12     -0.760382   2 C  px        
+    51      0.710044  12 H  s                 8      0.681839   1 C  py        
+    45      0.664976  10 C  s                49     -0.659499  11 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.772267D+00
+              MO Center=  6.2D-02,  9.6D-02, -3.3D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.796020   1 C  s                45     -2.774882  10 C  s         
+    30      2.085926   6 C  s                17      1.551981   2 C  py        
+     2     -1.195692   1 C  s                26     -1.139393   6 C  s         
+    41      1.080444  10 C  s                47      0.994253  10 C  py        
+    16      0.569331   2 C  px               22     -0.500998   4 H  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.845735D+00
+              MO Center=  4.6D-01,  1.2D-01,  9.2D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.040685   2 C  s                30     -3.255339   6 C  s         
+    45     -3.039770  10 C  s                11     -1.641936   2 C  s         
+    26      1.143016   6 C  s                16      1.104435   2 C  px        
+    47      0.933380  10 C  py               32     -0.844586   6 C  py        
+    17      0.747865   2 C  py               41      0.725109  10 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.052211D+00
+              MO Center= -3.6D-01, -6.1D-01,  4.7D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.472131   1 C  s                30     -2.755055   6 C  s         
+    16      2.299404   2 C  px               15     -1.969936   2 C  s         
+     2     -1.611963   1 C  s                26      1.203492   6 C  s         
+    45      0.849837  10 C  s                 7      0.834299   1 C  px        
+    11      0.750942   2 C  s                46     -0.588151  10 C  px        
 
 
  center of mass
  --------------
- x =   0.02844247 y =  -0.00448924 z =   0.02717875
+ x =   0.02844221 y =  -0.00448897 z =   0.02717305
 
  moments of inertia (a.u.)
  ------------------
-         193.115087288294          -8.323132213396          12.885611944240
-          -8.323132213396         212.357736268482          15.654318803439
-          12.885611944240          15.654318803439         375.489873895372
+         193.114882182312          -8.323456547222          12.885050433223
+          -8.323456547222         212.356991800923          15.653530311515
+          12.885050433223          15.653530311515         375.489415111451
 
      Multipole analysis of the density
      ---------------------------------
@@ -40069,19 +64453,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.050524     -0.364958     -0.364958      0.679391
-     1   0 1 0     -0.197024      0.532791      0.532791     -1.262605
-     1   0 0 1      0.011461     -0.332398     -0.332398      0.676256
+     1   1 0 0     -0.050510     -0.364947     -0.364947      0.679385
+     1   0 1 0     -0.196862      0.532868      0.532868     -1.262599
+     1   0 0 1      0.011477     -0.332317     -0.332317      0.676111
 
-     2   2 0 0    -19.011873    -73.993702    -73.993702    128.975530
-     2   1 1 0      0.395469     -2.806503     -2.806503      6.008476
-     2   1 0 1      0.133088      4.105332      4.105332     -8.077576
-     2   0 2 0    -19.956241    -67.002818    -67.002818    114.049395
-     2   0 1 1     -0.394361      4.694272      4.694272     -9.782905
-     2   0 0 2    -20.563066    -17.237015    -17.237015     13.910963
+     2   2 0 0    -19.011747    -73.993467    -73.993467    128.975188
+     2   1 1 0      0.395479     -2.806603     -2.806603      6.008686
+     2   1 0 1      0.133177      4.105198      4.105198     -8.077220
+     2   0 2 0    -19.955898    -67.002610    -67.002610    114.049321
+     2   0 1 1     -0.394524      4.693998      4.693998     -9.782521
+     2   0 0 2    -20.563057    -17.236963    -17.236963     13.910869
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -40102,28 +64547,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.404234  -1.297590   0.279113    0.001598  -0.003519  -0.004893
-   2 C       0.033627   0.185649   0.154929    0.011376  -0.017956  -0.018328
-   3 H      -2.794309  -2.300403  -1.495524   -0.002989  -0.000773   0.001366
-   4 H      -3.967640  -0.021209   0.643890    0.006526  -0.001985  -0.001024
-   5 H      -2.335321  -2.721332   1.770892    0.000034   0.001555  -0.003207
-   6 C       2.348248  -1.367240  -0.033438    0.003570  -0.003703   0.028787
-   7 H       2.467718  -2.794137   1.512520    0.004365   0.007030   0.027872
-   8 H       4.095860  -0.257101   0.018818    0.003632  -0.001912   0.001476
-   9 H       1.742019  -1.580904  -2.145071   -0.040027   0.043267  -0.024732
-  10 C       0.175196   2.650657  -0.259137    0.002289  -0.009657  -0.016011
-  11 H      -1.449111   3.830978  -0.016574    0.009202  -0.008904   0.008819
-  12 H       2.003147   3.552644  -0.461499    0.000425  -0.003443  -0.000125
+   1 C      -2.404232  -1.297592   0.279098    0.001599  -0.003519  -0.004895
+   2 C       0.033622   0.185655   0.154898    0.011375  -0.017952  -0.018331
+   3 H      -2.794312  -2.300415  -1.495529   -0.002988  -0.000772   0.001368
+   4 H      -3.967633  -0.021209   0.643886    0.006525  -0.001985  -0.001023
+   5 H      -2.335307  -2.721325   1.770895    0.000033   0.001555  -0.003206
+   6 C       2.348244  -1.367243  -0.033439    0.003566  -0.003702   0.028778
+   7 H       2.467711  -2.794115   1.512553    0.004366   0.007029   0.027874
+   8 H       4.095854  -0.257102   0.018810    0.003633  -0.001912   0.001477
+   9 H       1.742009  -1.580907  -2.145063   -0.040025   0.043268  -0.024726
+  10 C       0.175202   2.650658  -0.259117    0.002289  -0.009667  -0.016008
+  11 H      -1.449112   3.830971  -0.016583    0.009199  -0.008902   0.008819
+  12 H       2.003154   3.552638  -0.461489    0.000428  -0.003442  -0.000126
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     3
- neb: final energy  -156.33279020625747     
+ neb: final energy  -156.33278888665478     
  neb: running bead                     4
 
                                  NWChem DFT Module
@@ -40133,6 +64578,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -40149,9 +64604,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -40180,7 +64635,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -40192,332 +64647,582 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    273.5
-   Time prior to 1st pass:    273.5
+   Time after variat. SCF:     47.8
+   Time prior to 1st pass:     47.8
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215556
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.952D+05 #integrals = 8.867D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1149543
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
- Grid integrated density:      32.000033313043
+ Grid integrated density:      32.000033318613
  Requested integration accuracy:   0.10E-05
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2675617630 -2.77D+02  7.16D-04  7.63D-04   274.8
- Grid integrated density:      32.000033322922
+ d= 0,ls=0.0,diis     1   -156.2675595036 -2.77D+02  7.16D-04  7.63D-04    47.9
+ Grid integrated density:      32.000033328557
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     2   -156.2677329197 -1.71D-04  1.76D-04  2.31D-05   275.1
- Grid integrated density:      32.000033320183
+ d= 0,ls=0.0,diis     2   -156.2677306121 -1.71D-04  1.77D-04  2.36D-05    47.9
+ Grid integrated density:      32.000033325902
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     3   -156.2677335615 -6.42D-07  8.40D-05  2.62D-05   275.4
- Grid integrated density:      32.000033322437
+ d= 0,ls=0.0,diis     3   -156.2677311731 -5.61D-07  8.54D-05  2.73D-05    47.9
+ Grid integrated density:      32.000033328078
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     4   -156.2677368399 -3.28D-06  2.29D-05  6.97D-07   275.7
- Grid integrated density:      32.000033324674
+ d= 0,ls=0.0,diis     4   -156.2677345865 -3.41D-06  2.29D-05  6.85D-07    48.0
+ Grid integrated density:      32.000033330369
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     5   -156.2677369316 -9.18D-08  7.12D-06  1.57D-07   276.0
- Grid integrated density:      32.000033323786
- Requested integration accuracy:   0.10E-05
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2677369507 -1.91D-08  2.49D-06  1.39D-08   276.3
- Grid integrated density:      32.000033324026
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     7   -156.2677369528 -2.06D-09  1.49D-06  1.11D-09   276.6
+ d= 0,ls=0.0,diis     5   -156.2677346757 -8.92D-08  7.23D-06  1.64D-07    48.0
 
 
-         Total DFT energy =     -156.267736952786
-      One electron energy =     -447.714507587835
-           Coulomb energy =      195.085729864938
-    Exchange-Corr. energy =      -24.559048077166
- Nuclear repulsion energy =      120.920088847277
+         Total DFT energy =     -156.267734675714
+      One electron energy =     -447.714790359208
+           Coulomb energy =      195.085874299400
+    Exchange-Corr. energy =      -24.559037222771
+ Nuclear repulsion energy =      120.920218606865
 
- Numeric. integr. density =       32.000033324026
+ Numeric. integr. density =       32.000033330369
 
-     Total iterative time =      3.1s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.008338D+01
+ Vector    1  Occ=2.000000D+00  E=-1.013690D+01
+              MO Center=  3.8D-02,  6.6D-02,  7.7D-02, r^2= 3.7D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.984353   2 C  s                11      0.112521   2 C  s         
+    15     -0.102323   2 C  s                25     -0.058589   6 C  s         
+    45      0.032271  10 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.013329D+01
+              MO Center=  1.3D+00, -7.2D-01,  7.1D-02, r^2= 3.8D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.984228   6 C  s                26      0.110024   6 C  s         
+    30     -0.082842   6 C  s                10      0.058677   2 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011744D+01
+              MO Center= -1.3D+00, -7.1D-01,  1.5D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.985998   1 C  s                 2      0.112589   1 C  s         
+     6     -0.095036   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.008339D+01
               MO Center=  1.1D-01,  1.4D+00, -2.2D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985486  10 C  s         
+    40      0.985486  10 C  s                41      0.107209  10 C  s         
+    45     -0.082767  10 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.288365D-01
+ Vector    5  Occ=2.000000D+00  E=-8.288398D-01
               MO Center=  1.5D-01, -5.0D-02, -2.6D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.392257   2 C  s                30      0.231097   6 C  s         
-     6      0.189813   1 C  s                10     -0.169242   2 C  s         
-    11      0.166299   2 C  s                45      0.151505  10 C  s         
+    15      0.392259   2 C  s                30      0.231087   6 C  s         
+     6      0.189815   1 C  s                10     -0.169242   2 C  s         
+    11      0.166297   2 C  s                45      0.151508  10 C  s         
+    25     -0.107569   6 C  s                26      0.107030   6 C  s         
+    41      0.100458  10 C  s                40     -0.091249  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.989007D-01
+ Vector    6  Occ=2.000000D+00  E=-6.989028D-01
               MO Center= -6.5D-01, -5.4D-01,  1.1D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.560729   1 C  s                30     -0.280885   6 C  s         
-     1     -0.183876   1 C  s                 2      0.174083   1 C  s         
-    12     -0.153442   2 C  px        
+     6      0.560735   1 C  s                30     -0.280856   6 C  s         
+     1     -0.183878   1 C  s                 2      0.174086   1 C  s         
+    12     -0.153438   2 C  px               21      0.110252   4 H  s         
+    19      0.105840   3 H  s                23      0.105505   5 H  s         
+    45     -0.104936  10 C  s                25      0.095660   6 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.700663D-01
-              MO Center=  4.0D-01,  4.2D-01, -6.6D-03, r^2= 2.4D+00
+ Vector    7  Occ=2.000000D+00  E=-6.700679D-01
+              MO Center=  4.0D-01,  4.2D-01, -6.7D-03, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.415135  10 C  s                30      0.391503   6 C  s         
-    13     -0.205010   2 C  py               41     -0.170634  10 C  s         
-    40      0.165030  10 C  s         
+    45     -0.415132  10 C  s                30      0.391515   6 C  s         
+    13     -0.205009   2 C  py               41     -0.170634  10 C  s         
+    40      0.165029  10 C  s                25     -0.130928   6 C  s         
+    26      0.128311   6 C  s                49     -0.106110  11 H  s         
+    34      0.088553   7 H  s                51     -0.088138  12 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.244971D-01
+ Vector    8  Occ=2.000000D+00  E=-5.244970D-01
               MO Center=  4.2D-01,  2.5D-02,  7.8D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.466257   2 C  s                30     -0.286438   6 C  s         
-    45     -0.265406  10 C  s                27     -0.180701   6 C  px        
-     6     -0.177963   1 C  s                43     -0.156304  10 C  py        
+    15      0.466256   2 C  s                30     -0.286455   6 C  s         
+    45     -0.265397  10 C  s                27     -0.180691   6 C  px        
+     6     -0.177964   1 C  s                43     -0.156305  10 C  py        
+     3      0.138229   1 C  px               36     -0.126605   8 H  s         
+    10     -0.114118   2 C  s                34     -0.112151   7 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.704395D-01
-              MO Center=  1.2D-01, -2.5D-01, -5.2D-04, r^2= 3.1D+00
+ Vector    9  Occ=2.000000D+00  E=-4.704420D-01
+              MO Center=  1.2D-01, -2.5D-01, -5.5D-04, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29     -0.173860   6 C  pz               42      0.169591  10 C  px        
-    12      0.166756   2 C  px        
+    29     -0.173863   6 C  pz               42      0.169593  10 C  px        
+    12      0.166749   2 C  px               34     -0.146677   7 H  s         
+     4     -0.143054   1 C  py               28      0.140133   6 C  py        
+    16      0.136786   2 C  px               33     -0.135377   6 C  pz        
+    19      0.124113   3 H  s                 3     -0.122881   1 C  px        
 
- Vector   10  Occ=2.000000D+00  E=-4.482565D-01
+ Vector   10  Occ=2.000000D+00  E=-4.482566D-01
               MO Center=  4.2D-02,  1.9D-01,  5.9D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.222729  10 C  py               13      0.214665   2 C  py        
-    27      0.196051   6 C  px               45     -0.194301  10 C  s         
-    17      0.170142   2 C  py                4      0.157605   1 C  py        
-     3     -0.153136   1 C  px        
+    43     -0.222737  10 C  py               13      0.214674   2 C  py        
+    27      0.196041   6 C  px               45     -0.194302  10 C  s         
+    17      0.170151   2 C  py                4      0.157586   1 C  py        
+     3     -0.153160   1 C  px               36      0.140543   8 H  s         
+    21      0.137053   4 H  s                31      0.125162   6 C  px        
 
- Vector   11  Occ=2.000000D+00  E=-4.286145D-01
+ Vector   11  Occ=2.000000D+00  E=-4.286185D-01
               MO Center= -4.8D-01, -1.5D-01,  1.6D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.260312   1 C  pz                9      0.199566   1 C  pz        
-    42      0.171423  10 C  px               23      0.159657   5 H  s         
+     5      0.260299   1 C  pz                9      0.199557   1 C  pz        
+    42      0.171444  10 C  px               23      0.159658   5 H  s         
+    24      0.135811   5 H  s                49     -0.131037  11 H  s         
+    19     -0.125007   3 H  s                14      0.122802   2 C  pz        
+    12      0.121310   2 C  px               39     -0.118522   9 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.885825D-01
+ Vector   12  Occ=2.000000D+00  E=-3.885872D-01
               MO Center= -4.0D-01, -2.9D-01, -8.0D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.213677   1 C  pz               43      0.182296  10 C  py        
-    29     -0.179568   6 C  pz               19     -0.177826   3 H  s         
-     9      0.173691   1 C  pz               20     -0.165703   3 H  s         
-    33     -0.161350   6 C  pz                4      0.159348   1 C  py        
-    13     -0.156609   2 C  py        
+     5      0.213698   1 C  pz               43      0.182280  10 C  py        
+    29     -0.179566   6 C  pz               19     -0.177836   3 H  s         
+     9      0.173706   1 C  pz               20     -0.165711   3 H  s         
+    33     -0.161350   6 C  pz                4      0.159346   1 C  py        
+    13     -0.156586   2 C  py               21      0.136523   4 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.726598D-01
+ Vector   13  Occ=2.000000D+00  E=-3.726605D-01
               MO Center= -3.1D-01, -6.7D-02,  1.7D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.238541   1 C  py               42      0.207956  10 C  px        
-     8      0.191525   1 C  py               21      0.170310   4 H  s         
-    23     -0.167646   5 H  s                24     -0.160921   5 H  s         
-    22      0.155778   4 H  s                27     -0.152498   6 C  px        
+     4      0.238560   1 C  py               42      0.207982  10 C  px        
+     8      0.191540   1 C  py               21      0.170290   4 H  s         
+    23     -0.167658   5 H  s                24     -0.160935   5 H  s         
+    22      0.155754   4 H  s                27     -0.152467   6 C  px        
+    51      0.147231  12 H  s                46      0.142800  10 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.519292D-01
-              MO Center=  2.3D-01, -6.7D-02,  6.3D-02, r^2= 3.3D+00
+ Vector   14  Occ=2.000000D+00  E=-3.519303D-01
+              MO Center=  2.3D-01, -6.8D-02,  6.3D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.250842   1 C  px               12     -0.207449   2 C  px        
-     7      0.194933   1 C  px               37      0.189028   8 H  s         
-    27      0.186287   6 C  px               36      0.163300   8 H  s         
-    52      0.157252  12 H  s         
+     3      0.250858   1 C  px               12     -0.207455   2 C  px        
+     7      0.194945   1 C  px               37      0.189052   8 H  s         
+    27      0.186313   6 C  px               36      0.163327   8 H  s         
+    52      0.157222  12 H  s                13     -0.147628   2 C  py        
+    42      0.145298  10 C  px               31      0.144162   6 C  px        
 
- Vector   15  Occ=2.000000D+00  E=-3.281564D-01
+ Vector   15  Occ=2.000000D+00  E=-3.281534D-01
               MO Center=  3.4D-01, -1.6D-01, -5.3D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.254774   6 C  py               32      0.198823   6 C  py        
-    12      0.190840   2 C  px               39     -0.191763   9 H  s         
-    14      0.170819   2 C  pz        
+    28      0.254781   6 C  py               32      0.198835   6 C  py        
+    12      0.190846   2 C  px               39     -0.191772   9 H  s         
+    14      0.170823   2 C  pz               18      0.147376   2 C  pz        
+    35     -0.146501   7 H  s                16      0.145088   2 C  px        
+     5     -0.128190   1 C  pz               50      0.127621  11 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.019104D-01
+ Vector   16  Occ=2.000000D+00  E=-2.019129D-01
               MO Center=  3.4D-01,  4.6D-01, -2.3D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.391911  10 C  pz               44      0.340143  10 C  pz        
-    18      0.274494   2 C  pz               33     -0.235779   6 C  pz        
-    14      0.222158   2 C  pz               39      0.222204   9 H  s         
-    29     -0.188517   6 C  pz        
+    48      0.391914  10 C  pz               44      0.340148  10 C  pz        
+    18      0.274488   2 C  pz               33     -0.235775   6 C  pz        
+    14      0.222152   2 C  pz               39      0.222209   9 H  s         
+    29     -0.188514   6 C  pz               32     -0.141489   6 C  py        
+    28     -0.136219   6 C  py               30      0.114211   6 C  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.197745D-02
+ Vector   17  Occ=0.000000D+00  E= 3.197978D-02
               MO Center=  5.3D-01, -4.4D-01, -6.9D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.071424   9 H  s                30     -0.578249   6 C  s         
-    18      0.436358   2 C  pz               20      0.421082   3 H  s         
-    33      0.376414   6 C  pz                6     -0.292722   1 C  s         
-    48     -0.266090  10 C  pz               14      0.232746   2 C  pz        
-    35      0.231593   7 H  s                32      0.224439   6 C  py        
+    39      1.071763   9 H  s                30     -0.578867   6 C  s         
+    18      0.435854   2 C  pz               20      0.420891   3 H  s         
+    33      0.376715   6 C  pz                6     -0.292742   1 C  s         
+    48     -0.265588  10 C  pz               14      0.232460   2 C  pz        
+    35      0.231942   7 H  s                32      0.224643   6 C  py        
 
- Vector   18  Occ=0.000000D+00  E= 3.751583D-02
+ Vector   18  Occ=0.000000D+00  E= 3.751020D-02
               MO Center=  3.4D-01,  1.4D-01, -1.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.629848   6 C  s                18      0.545336   2 C  pz        
-    48     -0.524010  10 C  pz               35     -0.371076   7 H  s         
-    39     -0.319320   9 H  s                33     -0.313119   6 C  pz        
-    14      0.304783   2 C  pz               45      0.295407  10 C  s         
-    44     -0.280273  10 C  pz               20      0.228460   3 H  s         
+    30      0.629310   6 C  s                18      0.545763   2 C  pz        
+    48     -0.524272  10 C  pz               35     -0.370835   7 H  s         
+    39     -0.318283   9 H  s                33     -0.312762   6 C  pz        
+    14      0.305005   2 C  pz               45      0.295356  10 C  s         
+    44     -0.280384  10 C  pz               20      0.228868   3 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.333462D-01
+ Vector   19  Occ=0.000000D+00  E= 1.333465D-01
               MO Center= -9.1D-02,  1.9D-02,  1.5D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.400853   1 C  s                22     -0.905807   4 H  s         
-    37     -0.875720   8 H  s                52     -0.695643  12 H  s         
-    24     -0.665874   5 H  s                45      0.606578  10 C  s         
-    30      0.585570   6 C  s                31      0.521905   6 C  px        
-    47      0.495907  10 C  py               20     -0.477856   3 H  s         
+     6      1.400879   1 C  s                22     -0.905816   4 H  s         
+    37     -0.875719   8 H  s                52     -0.695658  12 H  s         
+    24     -0.665894   5 H  s                45      0.606584  10 C  s         
+    30      0.585517   6 C  s                31      0.521914   6 C  px        
+    47      0.495898  10 C  py               20     -0.477868   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.618686D-01
+ Vector   20  Occ=0.000000D+00  E= 1.618685D-01
               MO Center=  5.2D-01, -8.8D-01,  4.5D-01, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.181656   7 H  s                24      0.911181   5 H  s         
-    37     -0.789241   8 H  s                33     -0.721763   6 C  pz        
-    32      0.702991   6 C  py                8      0.678249   1 C  py        
-    39     -0.447065   9 H  s                22     -0.343477   4 H  s         
-    52     -0.318670  12 H  s                 9     -0.293880   1 C  pz        
+    35      1.181513   7 H  s                24      0.911456   5 H  s         
+    37     -0.789221   8 H  s                33     -0.721722   6 C  pz        
+    32      0.702966   6 C  py                8      0.678364   1 C  py        
+    39     -0.447083   9 H  s                22     -0.343590   4 H  s         
+    52     -0.318537  12 H  s                 9     -0.293955   1 C  pz        
 
- Vector   21  Occ=0.000000D+00  E= 1.700606D-01
+ Vector   21  Occ=0.000000D+00  E= 1.700605D-01
               MO Center= -6.9D-01,  3.4D-01,  2.1D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.027167   4 H  s                50      0.903655  11 H  s         
-     7      0.807559   1 C  px               24     -0.803242   5 H  s         
-    52     -0.802441  12 H  s                46      0.737352  10 C  px        
-     8     -0.470666   1 C  py               31      0.341205   6 C  px        
-    16      0.285475   2 C  px               37     -0.271586   8 H  s         
+    22      1.027130   4 H  s                50      0.903709  11 H  s         
+     7      0.807608   1 C  px               24     -0.803032   5 H  s         
+    52     -0.802491  12 H  s                46      0.737391  10 C  px        
+     8     -0.470521   1 C  py               31      0.341249   6 C  px        
+    16      0.285511   2 C  px               37     -0.271742   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.806295D-01
-              MO Center= -1.4D-01, -7.9D-01,  6.2D-02, r^2= 5.8D+00
+ Vector   22  Occ=0.000000D+00  E= 1.806278D-01
+              MO Center= -1.4D-01, -7.9D-01,  6.1D-02, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.701881   1 C  s                20     -1.096914   3 H  s         
-    30     -1.061268   6 C  s                35      0.933364   7 H  s         
-    24     -0.725656   5 H  s                37      0.668031   8 H  s         
-    33     -0.493401   6 C  pz               22     -0.474278   4 H  s         
-    45     -0.424968  10 C  s                52      0.418188  12 H  s         
+     6      1.701863   1 C  s                20     -1.096979   3 H  s         
+    30     -1.061156   6 C  s                35      0.933430   7 H  s         
+    24     -0.725502   5 H  s                37      0.667915   8 H  s         
+    33     -0.493462   6 C  pz               22     -0.474235   4 H  s         
+    45     -0.425036  10 C  s                52      0.418242  12 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.020404D-01
-              MO Center=  5.7D-01,  4.6D-01, -3.5D-03, r^2= 5.9D+00
+ Vector   23  Occ=0.000000D+00  E= 2.020423D-01
+              MO Center=  5.7D-01,  4.6D-01, -3.4D-03, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.462131   6 C  s                45     -1.425256  10 C  s         
-    37     -0.929523   8 H  s                50      0.927907  11 H  s         
-    52      0.928374  12 H  s                35     -0.685631   7 H  s         
-    20     -0.662348   3 H  s                15     -0.600225   2 C  s         
-    17      0.482551   2 C  py                9     -0.460216   1 C  pz        
+    30      1.462220   6 C  s                45     -1.425009  10 C  s         
+    37     -0.929552   8 H  s                50      0.927745  11 H  s         
+    52      0.928241  12 H  s                35     -0.685749   7 H  s         
+    20     -0.662520   3 H  s                15     -0.600325   2 C  s         
+    17      0.482536   2 C  py                9     -0.460406   1 C  pz        
 
- Vector   24  Occ=0.000000D+00  E= 2.093413D-01
+ Vector   24  Occ=0.000000D+00  E= 2.093419D-01
               MO Center= -9.9D-01, -2.8D-01, -1.2D-01, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.273318   3 H  s                45     -1.166848  10 C  s         
-     9      1.159311   1 C  pz               24     -0.832157   5 H  s         
-    22     -0.812871   4 H  s                50      0.627812  11 H  s         
-    52      0.612708  12 H  s                15      0.435679   2 C  s         
-    18     -0.409015   2 C  pz                5      0.308202   1 C  pz        
+    20      1.273149   3 H  s                45     -1.167176  10 C  s         
+     9      1.159206   1 C  pz               24     -0.832145   5 H  s         
+    22     -0.812831   4 H  s                50      0.627981  11 H  s         
+    52      0.612940  12 H  s                15      0.435597   2 C  s         
+    18     -0.408997   2 C  pz                5      0.308176   1 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.423825D-01
+ Vector   25  Occ=0.000000D+00  E= 2.423831D-01
               MO Center= -8.3D-02,  3.1D-01,  2.0D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50     -1.039905  11 H  s                22      0.950189   4 H  s         
-    37     -0.860950   8 H  s                 8     -0.843885   1 C  py        
-    32      0.797591   6 C  py               35      0.754431   7 H  s         
-    24     -0.744252   5 H  s                52      0.747172  12 H  s         
-    46     -0.738921  10 C  px                6     -0.509970   1 C  s         
+    50     -1.039926  11 H  s                22      0.950233   4 H  s         
+    37     -0.860949   8 H  s                 8     -0.843913   1 C  py        
+    32      0.797571   6 C  py               35      0.754425   7 H  s         
+    24     -0.744172   5 H  s                52      0.747155  12 H  s         
+    46     -0.738909  10 C  px                6     -0.510103   1 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.582737D-01
+ Vector   26  Occ=0.000000D+00  E= 2.582736D-01
               MO Center= -3.2D-01, -3.2D-01,  1.4D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.898219   2 C  s                 6     -1.215972   1 C  s         
-     7     -1.082045   1 C  px               31      0.996840   6 C  px        
-    30     -0.874270   6 C  s                45     -0.762374  10 C  s         
-    17     -0.680649   2 C  py                8     -0.599762   1 C  py        
-    50      0.533560  11 H  s                46      0.356210  10 C  px        
+    15      2.898198   2 C  s                 6     -1.215906   1 C  s         
+     7     -1.082030   1 C  px               31      0.996821   6 C  px        
+    30     -0.874328   6 C  s                45     -0.762422  10 C  s         
+    17     -0.680632   2 C  py                8     -0.599720   1 C  py        
+    50      0.533649  11 H  s                46      0.356240  10 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.509796D-01
+ Vector   27  Occ=0.000000D+00  E= 3.509814D-01
               MO Center=  3.8D-01,  1.1D-01, -1.0D-02, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.447631   2 C  px               30     -1.575610   6 C  s         
-    46     -1.408726  10 C  px               31      1.168641   6 C  px        
-    52      1.108659  12 H  s                32     -1.094136   6 C  py        
-     6      1.054110   1 C  s                15      1.028455   2 C  s         
-    50     -1.002934  11 H  s                 7      0.873729   1 C  px        
+    16      2.447617   2 C  px               30     -1.575555   6 C  s         
+    46     -1.408769  10 C  px               31      1.168599   6 C  px        
+    52      1.108696  12 H  s                32     -1.094109   6 C  py        
+     6      1.054128   1 C  s                15      1.028331   2 C  s         
+    50     -1.003004  11 H  s                 7      0.873746   1 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 4.210048D-01
+ Vector   28  Occ=0.000000D+00  E= 4.210083D-01
               MO Center=  1.4D-01,  1.0D+00, -1.7D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.011854   2 C  py               45     -2.829507  10 C  s         
-    47      2.640287  10 C  py               15      2.075939   2 C  s         
-    31     -1.047877   6 C  px                7      0.763021   1 C  px        
-    37      0.707737   8 H  s                18     -0.612762   2 C  pz        
-    48     -0.581467  10 C  pz               30      0.553233   6 C  s         
+    17      3.011876   2 C  py               45     -2.829519  10 C  s         
+    47      2.640332  10 C  py               15      2.075974   2 C  s         
+    31     -1.047857   6 C  px                7      0.763050   1 C  px        
+    37      0.707727   8 H  s                18     -0.612693   2 C  pz        
+    48     -0.581393  10 C  pz               30      0.553206   6 C  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.475209D-01
+ Vector   29  Occ=0.000000D+00  E= 6.475220D-01
               MO Center= -1.1D-01, -5.9D-01,  9.2D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.620097   6 C  px                8      0.576140   1 C  py        
-    27     -0.491065   6 C  px                7     -0.416027   1 C  px        
-     3      0.399159   1 C  px               21     -0.373480   4 H  s         
-     4     -0.340558   1 C  py               43      0.333649  10 C  py        
-    23      0.305817   5 H  s                36     -0.300605   8 H  s         
+    31      0.620066   6 C  px                8      0.576174   1 C  py        
+    27     -0.491056   6 C  px                7     -0.416003   1 C  px        
+     3      0.399156   1 C  px               21     -0.373478   4 H  s         
+     4     -0.340571   1 C  py               43      0.333652  10 C  py        
+    23      0.305813   5 H  s                36     -0.300602   8 H  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.758261D-01
+              MO Center= -6.1D-01, -2.5D-01, -4.9D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.759687   1 C  px               46     -0.584806  10 C  px        
+    32     -0.553328   6 C  py                8      0.539125   1 C  py        
+    17      0.529218   2 C  py                3     -0.525529   1 C  px        
+     9     -0.488648   1 C  pz                4     -0.401650   1 C  py        
+    15     -0.394643   2 C  s                 6      0.388878   1 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.205535D-01
+              MO Center= -1.1D-01, -1.7D-01,  1.5D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.739822   1 C  px               17      0.675068   2 C  py        
+    15     -0.548780   2 C  s                 9      0.508855   1 C  pz        
+    31     -0.508027   6 C  px               28     -0.418530   6 C  py        
+     3     -0.411540   1 C  px               44     -0.397267  10 C  pz        
+    14     -0.375694   2 C  pz                8      0.366611   1 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.380172D-01
+              MO Center=  3.0D-01, -3.4D-01,  5.3D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.729244   6 C  px                9      0.657740   1 C  pz        
+    32     -0.490143   6 C  py               17     -0.463347   2 C  py        
+    28      0.444458   6 C  py               27     -0.416305   6 C  px        
+    14     -0.412645   2 C  pz                5     -0.393034   1 C  pz        
+    39      0.331586   9 H  s                45      0.322051  10 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.863853D-01
+              MO Center=  5.2D-01,  3.1D-01, -5.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.853592   2 C  pz               17      0.784549   2 C  py        
+    48     -0.786474  10 C  pz               39      0.766791   9 H  s         
+    38     -0.633951   9 H  s                44      0.530570  10 C  pz        
+    14     -0.506335   2 C  pz               46      0.507955  10 C  px        
+     8     -0.481807   1 C  py               30      0.340622   6 C  s         
+
+ Vector   34  Occ=0.000000D+00  E= 7.938784D-01
+              MO Center= -7.4D-02,  3.9D-01,  3.3D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.807813   2 C  py               44     -0.759107  10 C  pz        
+     9     -0.680055   1 C  pz               48      0.625524  10 C  pz        
+     8     -0.618541   1 C  py               45     -0.490827  10 C  s         
+    19     -0.357322   3 H  s                 5      0.309347   1 C  pz        
+    32     -0.306947   6 C  py                4      0.302389   1 C  py        
+
+ Vector   35  Occ=0.000000D+00  E= 8.027791D-01
+              MO Center=  9.5D-01, -3.0D-01,  1.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.268373   6 C  pz               17     -0.897177   2 C  py        
+    29     -0.834705   6 C  pz               45      0.700468  10 C  s         
+    39      0.644226   9 H  s                31      0.628136   6 C  px        
+    43     -0.411463  10 C  py                7     -0.364548   1 C  px        
+    34     -0.313856   7 H  s                47      0.300493  10 C  py        
+
+ Vector   36  Occ=0.000000D+00  E= 8.537693D-01
+              MO Center= -1.1D-01,  2.6D-01,  1.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.274189   2 C  px               31      0.791516   6 C  px        
+    12     -0.652500   2 C  px                7      0.621453   1 C  px        
+    49      0.512861  11 H  s                17     -0.482452   2 C  py        
+    30     -0.456034   6 C  s                 8      0.395048   1 C  py        
+    47     -0.354788  10 C  py               32     -0.348450   6 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.670115D-01
+              MO Center=  4.7D-02,  6.5D-01, -1.4D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.807582   2 C  px               47      0.666223  10 C  py        
+    51     -0.582983  12 H  s                 7      0.561734   1 C  px        
+    13     -0.502285   2 C  py                8      0.486586   1 C  py        
+    43     -0.456957  10 C  py               12     -0.409174   2 C  px        
+    17      0.378238   2 C  py               33     -0.371176   6 C  pz        
+
+ Vector   38  Occ=0.000000D+00  E= 9.097517D-01
+              MO Center= -1.6D-01, -4.7D-01, -3.5D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.183728   2 C  py                9      1.130989   1 C  pz        
+    18     -1.013081   2 C  pz               45     -0.886814  10 C  s         
+    33      0.875007   6 C  pz                8     -0.867318   1 C  py        
+    16     -0.812849   2 C  px               24     -0.722718   5 H  s         
+    30      0.683991   6 C  s                35     -0.673640   7 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.727839D-01
+              MO Center=  7.4D-01, -1.3D-01, -1.5D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32     -1.112409   6 C  py               16      1.024524   2 C  px        
+    17      0.983869   2 C  py               37      0.974393   8 H  s         
+     6      0.848865   1 C  s                45     -0.840412  10 C  s         
+    46     -0.808182  10 C  px               52      0.657424  12 H  s         
+    39     -0.599148   9 H  s                35     -0.587427   7 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.917223D-01
+              MO Center= -5.1D-01, -5.0D-01, -1.1D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.395868   1 C  py               22     -0.905978   4 H  s         
+    16      0.840762   2 C  px               20      0.831672   3 H  s         
+    30     -0.744171   6 C  s                 4     -0.648948   1 C  py        
+    32     -0.650151   6 C  py               17     -0.640039   2 C  py        
+     7     -0.592472   1 C  px               19     -0.496720   3 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.020589D+00
+              MO Center=  3.0D-01, -5.1D-01,  2.8D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.020324   7 H  s                32      0.774060   6 C  py        
+    18     -0.700127   2 C  pz               34     -0.688113   7 H  s         
+    16     -0.648079   2 C  px               46      0.566806  10 C  px        
+    20      0.533264   3 H  s                 9      0.514338   1 C  pz        
+     6     -0.508113   1 C  s                17     -0.494743   2 C  py        
+
+ Vector   42  Occ=0.000000D+00  E= 1.060088D+00
+              MO Center= -5.9D-01, -2.8D-01,  1.0D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.268323  10 C  px               24      1.123912   5 H  s         
+    50      0.916176  11 H  s                52     -0.818326  12 H  s         
+    20     -0.768372   3 H  s                23     -0.623183   5 H  s         
+    42     -0.604108  10 C  px               35     -0.600191   7 H  s         
+     9     -0.560858   1 C  pz               19      0.550682   3 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.076543D+00
+              MO Center= -1.6D-01,  4.4D-01, -2.9D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.120968  10 C  px               52     -1.113611  12 H  s         
+    50      0.906828  11 H  s                20      0.865092   3 H  s         
+    42     -0.632645  10 C  px               19     -0.590307   3 H  s         
+    37      0.507997   8 H  s                39     -0.507873   9 H  s         
+    51      0.507471  12 H  s                49     -0.399845  11 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.091600D+00
+              MO Center= -1.0D+00, -3.5D-01,  2.0D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      0.912843   4 H  s                46     -0.894258  10 C  px        
+    22     -0.742072   4 H  s                23     -0.595551   5 H  s         
+    32      0.555352   6 C  py               24      0.454822   5 H  s         
+     8     -0.430914   1 C  py               16     -0.432119   2 C  px        
+    31      0.420512   6 C  px               42      0.421803  10 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.129701D+00
+              MO Center= -1.7D-01, -8.3D-01,  3.1D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.295729   6 C  px               17     -1.095018   2 C  py        
+    22      0.905900   4 H  s                37     -0.774065   8 H  s         
+     7      0.753068   1 C  px               16      0.739322   2 C  px        
+    35     -0.711514   7 H  s                34      0.682869   7 H  s         
+    45      0.650619  10 C  s                 6     -0.579951   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.139050D+00
+              MO Center=  5.1D-01,  5.3D-01, -1.6D-02, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.319081  10 C  py               50     -0.957376  11 H  s         
+    17      0.870780   2 C  py               37      0.791735   8 H  s         
+    52     -0.770979  12 H  s                32      0.721794   6 C  py        
+    36     -0.719412   8 H  s                22      0.622465   4 H  s         
+    43     -0.625219  10 C  py               16     -0.550636   2 C  px        
+
+ Vector   47  Occ=0.000000D+00  E= 1.183525D+00
+              MO Center=  4.6D-01, -1.1D-01,  6.0D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.099109   2 C  py               45     -1.840503  10 C  s         
+    47      1.152046  10 C  py               15      0.904895   2 C  s         
+     6      0.893426   1 C  s                16      0.829883   2 C  px        
+    32     -0.730871   6 C  py               13     -0.720192   2 C  py        
+    30      0.712822   6 C  s                 7      0.678396   1 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.468423D+00
+              MO Center= -1.3D-01,  4.2D-01, -1.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.660294   2 C  px               46     -1.747005  10 C  px        
+    45     -1.721903  10 C  s                30     -1.707302   6 C  s         
+    41      0.833326  10 C  s                52      0.817669  12 H  s         
+    17      0.738744   2 C  py               11      0.732122   2 C  s         
+     2      0.631738   1 C  s                 7      0.614708   1 C  px        
+
+ Vector   49  Occ=0.000000D+00  E= 1.505264D+00
+              MO Center=  7.1D-03,  8.8D-01, -1.4D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.744356   2 C  px               45      2.412052  10 C  s         
+    46     -1.944641  10 C  px                6      1.574151   1 C  s         
+    30     -1.458715   6 C  s                41     -1.177821  10 C  s         
+    17     -1.107098   2 C  py               50     -1.030671  11 H  s         
+    51      0.529330  12 H  s                12     -0.521909   2 C  px        
+
+ Vector   50  Occ=0.000000D+00  E= 1.725336D+00
+              MO Center=  7.7D-01, -3.2D-01,  1.6D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.611371   6 C  s                15     -1.978576   2 C  s         
+     6      1.840365   1 C  s                26     -1.694632   6 C  s         
+    17      0.986310   2 C  py               45     -0.985266  10 C  s         
+    32      0.750098   6 C  py                2     -0.718492   1 C  s         
+    37     -0.677538   8 H  s                41      0.562214  10 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.842083D+00
+              MO Center= -9.1D-02,  1.4D-01, -3.5D-03, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      3.438222   2 C  s                45     -3.419299  10 C  s         
+     6      2.706013   1 C  s                30     -2.251781   6 C  s         
+    16      2.011184   2 C  px               17      1.281709   2 C  py        
+    11     -1.222592   2 C  s                 2     -1.143764   1 C  s         
+    47      1.149287  10 C  py               41      1.019236  10 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.073080D+00
+              MO Center= -3.9D-01, -3.9D-01, -5.2D-02, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.068642   1 C  s                15     -3.721922   2 C  s         
+    45      1.636836  10 C  s                 2     -1.463642   1 C  s         
+    11      1.361831   2 C  s                16      1.286078   2 C  px        
+    30     -1.047562   6 C  s                 7      0.786268   1 C  px        
+    26      0.771843   6 C  s                47     -0.690255  10 C  py        
 
 
  center of mass
  --------------
- x =   0.05093554 y =  -0.03914256 z =   0.02971605
+ x =   0.05093649 y =  -0.03914422 z =   0.02970475
 
  moments of inertia (a.u.)
  ------------------
-         191.618908375501         -11.206297293377           7.645430353770
-         -11.206297293377         214.222365060967          26.030119099429
-           7.645430353770          26.030119099429         370.459101195847
+         191.619324357849         -11.206260917273           7.645226395710
+         -11.206260917273         214.221102733654          26.028959672042
+           7.645226395710          26.028959672042         370.459409405751
 
      Multipole analysis of the density
      ---------------------------------
@@ -40526,19 +65231,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.087756     -0.670373     -0.670373      1.252990
-     1   0 1 0     -0.248181      0.949062      0.949062     -2.146305
-     1   0 0 1      0.063383     -0.338789     -0.338789      0.740961
+     1   1 0 0     -0.087758     -0.670386     -0.670386      1.253014
+     1   0 1 0     -0.248202      0.949073      0.949073     -2.146347
+     1   0 0 1      0.063508     -0.338582     -0.338582      0.740672
 
-     2   2 0 0    -19.134591    -73.563276    -73.563276    127.991961
-     2   1 1 0      0.559680     -3.820813     -3.820813      8.201305
-     2   1 0 1      0.300302      2.571522      2.571522     -4.842741
-     2   0 2 0    -20.488908    -65.845340    -65.845340    111.201772
-     2   0 1 1     -0.579540      7.808560      7.808560    -16.196661
-     2   0 0 2    -20.594099    -18.213334    -18.213334     15.832569
+     2   2 0 0    -19.134468    -73.562966    -73.562966    127.991464
+     2   1 1 0      0.559587     -3.820887     -3.820887      8.201361
+     2   1 0 1      0.300438      2.571480      2.571480     -4.842522
+     2   0 2 0    -20.488901    -65.845489    -65.845489    111.202077
+     2   0 1 1     -0.579690      7.808219      7.808219    -16.196127
+     2   0 0 2    -20.594174    -18.213224    -18.213224     15.832273
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -40559,28 +65325,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.380487  -1.347100   0.292099    0.001918  -0.004464  -0.005105
-   2 C       0.065375   0.130389   0.145589    0.021474  -0.031652  -0.025067
-   3 H      -2.824176  -2.263934  -1.509381   -0.001955   0.000375   0.002223
-   4 H      -3.913845  -0.067256   0.746513    0.007015  -0.002599  -0.001313
-   5 H      -2.296719  -2.829997   1.721470   -0.000932   0.001338  -0.003495
-   6 C       2.378400  -1.374121   0.135000    0.002801  -0.001934   0.050746
-   7 H       2.445843  -2.855151   1.638453    0.004740   0.006994   0.032045
-   8 H       4.123781  -0.272369   0.202009    0.003983  -0.001868   0.001709
-   9 H       1.447516  -1.066806  -2.264460   -0.056046   0.059266  -0.041483
-  10 C       0.204270   2.585568  -0.418279    0.003788  -0.011520  -0.022349
-  11 H      -1.385161   3.784711  -0.112045    0.012336  -0.009718   0.011952
-  12 H       2.050407   3.456078  -0.608050    0.000876  -0.004217   0.000138
+   1 C      -2.380484  -1.347100   0.292082    0.001917  -0.004464  -0.005108
+   2 C       0.065370   0.130389   0.145539    0.021470  -0.031646  -0.025077
+   3 H      -2.824179  -2.263949  -1.509387   -0.001953   0.000376   0.002224
+   4 H      -3.913834  -0.067256   0.746506    0.007016  -0.002600  -0.001312
+   5 H      -2.296702  -2.829988   1.721476   -0.000932   0.001336  -0.003492
+   6 C       2.378396  -1.374141   0.134981    0.002798  -0.001938   0.050727
+   7 H       2.445836  -2.855123   1.638501    0.004741   0.006993   0.032052
+   8 H       4.123772  -0.272366   0.201996    0.003985  -0.001866   0.001711
+   9 H       1.447494  -1.066794  -2.264427   -0.056044   0.059267  -0.041472
+  10 C       0.204281   2.585580  -0.418251    0.003791  -0.011514  -0.022341
+  11 H      -1.385157   3.784693  -0.112059    0.012340  -0.009723   0.011951
+  12 H       2.050410   3.456066  -0.608038    0.000871  -0.004221   0.000137
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.11   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     4
- neb: final energy  -156.26773695278592     
+ neb: final energy  -156.26773467571417     
  neb: running bead                     5
 
                                  NWChem DFT Module
@@ -40590,6 +65356,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -40606,9 +65382,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -40637,7 +65413,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -40649,316 +65425,573 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    277.3
-   Time prior to 1st pass:    277.3
+   Time after variat. SCF:     48.3
+   Time prior to 1st pass:     48.3
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215556
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.954D+05 #integrals = 8.863D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1149543
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2014064502 -2.77D+02  4.56D-04  3.39D-04   277.8
- d= 0,ls=0.0,diis     2   -156.2014704075 -6.40D-05  1.64D-04  9.39D-06   278.1
- d= 0,ls=0.0,diis     3   -156.2014695772  8.30D-07  1.20D-04  1.94D-05   278.4
- d= 0,ls=0.0,diis     4   -156.2014718823 -2.31D-06  4.09D-05  6.06D-06   278.7
- d= 0,ls=0.0,diis     5   -156.2014727762 -8.94D-07  1.22D-05  7.35D-08   279.0
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2014727885 -1.23D-08  4.58D-06  3.80D-08   279.3
- d= 0,ls=0.0,diis     7   -156.2014727949 -6.36D-09  3.81D-06  3.54D-09   279.6
+ d= 0,ls=0.0,diis     1   -156.2014078821 -2.77D+02  4.50D-04  3.41D-04    48.3
+ d= 0,ls=0.0,diis     2   -156.2014720808 -6.42D-05  1.39D-04  8.00D-06    48.4
+ d= 0,ls=0.0,diis     3   -156.2014730530 -9.72D-07  6.91D-05  7.49D-06    48.4
+ d= 0,ls=0.0,diis     4   -156.2014739227 -8.70D-07  3.11D-05  2.34D-06    48.5
+ d= 0,ls=0.0,diis     5   -156.2014742302 -3.08D-07  1.62D-05  1.88D-07    48.5
+ d= 0,ls=0.0,diis     6   -156.2014742648 -3.45D-08  4.56D-06  4.33D-08    48.5
 
 
-         Total DFT energy =     -156.201472794886
-      One electron energy =     -446.859136695546
-           Coulomb energy =      194.630681486479
-    Exchange-Corr. energy =      -24.533108543449
- Nuclear repulsion energy =      120.560090957630
+         Total DFT energy =     -156.201474264783
+      One electron energy =     -446.859836450554
+           Coulomb energy =      194.631172448097
+    Exchange-Corr. energy =      -24.533137211202
+ Nuclear repulsion energy =      120.560326948877
 
- Numeric. integr. density =       31.999986186053
+ Numeric. integr. density =       31.999986181389
 
-     Total iterative time =      2.3s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.008314D+01
+ Vector    1  Occ=2.000000D+00  E=-1.016210D+01
+              MO Center=  7.2D-02,  1.1D-02,  2.9D-02, r^2= 2.9D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.986627   2 C  s                11      0.115003   2 C  s         
+    15     -0.108930   2 C  s                45      0.031180  10 C  s         
+    30      0.025429   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.012386D+01
+              MO Center= -1.2D+00, -7.3D-01,  1.6D-01, r^2= 3.6D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.985762   1 C  s                 2      0.112624   1 C  s         
+     6     -0.095105   1 C  s                25     -0.032620   6 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011739D+01
+              MO Center=  1.3D+00, -7.4D-01,  2.0D-01, r^2= 3.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985210   6 C  s                26      0.107927   6 C  s         
+    30     -0.078039   6 C  s                 1      0.032131   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.008313D+01
               MO Center=  1.2D-01,  1.3D+00, -3.1D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985575  10 C  s         
+    40      0.985575  10 C  s                41      0.107377  10 C  s         
+    45     -0.081157  10 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.371081D-01
+ Vector    5  Occ=2.000000D+00  E=-8.371096D-01
               MO Center=  1.3D-01, -6.2D-02, -6.0D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.453612   2 C  s                 6      0.194230   1 C  s         
-    10     -0.175909   2 C  s                11      0.167327   2 C  s         
-    30      0.167599   6 C  s         
+    15      0.453615   2 C  s                 6      0.194221   1 C  s         
+    10     -0.175909   2 C  s                11      0.167326   2 C  s         
+    30      0.167610   6 C  s                45      0.135584  10 C  s         
+    26      0.100648   6 C  s                25     -0.096985   6 C  s         
+    41      0.096207  10 C  s                 2      0.090614   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.029652D-01
+ Vector    6  Occ=2.000000D+00  E=-7.029637D-01
               MO Center= -7.1D-01, -5.1D-01,  9.6D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.561670   1 C  s                30     -0.207351   6 C  s         
-     1     -0.185562   1 C  s                 2      0.176370   1 C  s         
-    12     -0.153967   2 C  px        
+     6      0.561668   1 C  s                30     -0.207371   6 C  s         
+     1     -0.185563   1 C  s                 2      0.176371   1 C  s         
+    12     -0.153970   2 C  px               45     -0.135652  10 C  s         
+    19      0.109680   3 H  s                21      0.110120   4 H  s         
+    23      0.108025   5 H  s                15     -0.085660   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.635987D-01
+ Vector    7  Occ=2.000000D+00  E=-6.636006D-01
               MO Center=  5.0D-01,  3.0D-01,  3.2D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.398629   6 C  s                45     -0.397488  10 C  s         
-    13     -0.200734   2 C  py               41     -0.159526  10 C  s         
-    40      0.156071  10 C  s         
+    30      0.398627   6 C  s                45     -0.397485  10 C  s         
+    13     -0.200736   2 C  py               41     -0.159530  10 C  s         
+    40      0.156075  10 C  s                25     -0.142673   6 C  s         
+    26      0.143151   6 C  s                49     -0.103051  11 H  s         
+    34      0.099763   7 H  s                12      0.089260   2 C  px        
 
- Vector    8  Occ=2.000000D+00  E=-5.316081D-01
+ Vector    8  Occ=2.000000D+00  E=-5.316131D-01
               MO Center=  4.4D-01,  3.8D-02,  7.2D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.475887   2 C  s                30     -0.319010   6 C  s         
-    45     -0.297232  10 C  s                 6     -0.169699   1 C  s         
-    27     -0.152062   6 C  px        
+    15      0.475870   2 C  s                30     -0.319017   6 C  s         
+    45     -0.297230  10 C  s                 6     -0.169690   1 C  s         
+    27     -0.152067   6 C  px               43     -0.142390  10 C  py        
+     3      0.127730   1 C  px               36     -0.119286   8 H  s         
+    34     -0.117958   7 H  s                49     -0.107558  11 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.747445D-01
+ Vector    9  Occ=2.000000D+00  E=-4.747453D-01
               MO Center= -4.8D-02, -2.3D-01, -2.1D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.176632   2 C  px               16      0.162259   2 C  px        
-     3     -0.160391   1 C  px               42      0.160949  10 C  px        
+    12      0.176633   2 C  px               16      0.162259   2 C  px        
+     3     -0.160401   1 C  px               42      0.160951  10 C  px        
+     6      0.142138   1 C  s                 4     -0.137713   1 C  py        
+    14     -0.135372   2 C  pz               28      0.134374   6 C  py        
+    29     -0.134924   6 C  pz               15     -0.131656   2 C  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.484883D-01
+ Vector   10  Occ=2.000000D+00  E=-4.484876D-01
               MO Center= -2.2D-02,  5.9D-02,  9.0D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.200939   1 C  py               27      0.196111   6 C  px        
-    13      0.195070   2 C  py               43     -0.191145  10 C  py        
-    45     -0.190323  10 C  s                17      0.162309   2 C  py        
+     4      0.200932   1 C  py               27      0.196114   6 C  px        
+    13      0.195075   2 C  py               43     -0.191158  10 C  py        
+    45     -0.190336  10 C  s                17      0.162314   2 C  py        
+     8      0.144896   1 C  py               21      0.136541   4 H  s         
+    36      0.133731   8 H  s                 3     -0.129166   1 C  px        
 
- Vector   11  Occ=2.000000D+00  E=-4.326598D-01
+ Vector   11  Occ=2.000000D+00  E=-4.326593D-01
               MO Center= -6.1D-01, -3.9D-01,  3.6D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.292074   1 C  pz                9      0.225412   1 C  pz        
-    19     -0.160601   3 H  s         
+     5      0.292075   1 C  pz                9      0.225411   1 C  pz        
+    19     -0.160601   3 H  s                20     -0.145271   3 H  s         
+    23      0.135650   5 H  s                28      0.130351   6 C  py        
+    14      0.129150   2 C  pz               12      0.116302   2 C  px        
+    42      0.115151  10 C  px               24      0.109095   5 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.792248D-01
+ Vector   12  Occ=2.000000D+00  E=-3.792261D-01
               MO Center= -5.4D-01, -8.0D-02,  9.1D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13     -0.239077   2 C  py                4      0.237783   1 C  py        
-    43      0.238037  10 C  py                8      0.194394   1 C  py        
-    21      0.185916   4 H  s                22      0.182991   4 H  s         
-    17     -0.164980   2 C  py        
+    13     -0.239082   2 C  py                4      0.237738   1 C  py        
+    43      0.238059  10 C  py                8      0.194358   1 C  py        
+    21      0.185888   4 H  s                22      0.182968   4 H  s         
+    17     -0.164983   2 C  py               47      0.135484  10 C  py        
+    27     -0.125212   6 C  px               50      0.114415  11 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.725011D-01
+ Vector   13  Occ=2.000000D+00  E=-3.725030D-01
               MO Center=  3.7D-01,  4.3D-02,  1.2D-01, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.229203  10 C  px               28     -0.170062   6 C  py        
-    46      0.164572  10 C  px               36     -0.158884   8 H  s         
-    34      0.152807   7 H  s                49     -0.152550  11 H  s         
+    42      0.229193  10 C  px               28     -0.170038   6 C  py        
+    46      0.164557  10 C  px               36     -0.158894   8 H  s         
+    34      0.152778   7 H  s                49     -0.152514  11 H  s         
+    27     -0.144887   6 C  px               37     -0.143399   8 H  s         
+    50     -0.141485  11 H  s                29      0.138191   6 C  pz        
 
- Vector   14  Occ=2.000000D+00  E=-3.549175D-01
+ Vector   14  Occ=2.000000D+00  E=-3.549192D-01
               MO Center=  1.9D-01, -1.8D-02,  1.5D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.203465   1 C  px               42      0.175773  10 C  px        
-    52      0.162079  12 H  s                 7      0.159554   1 C  px        
-    12     -0.155997   2 C  px        
+     3      0.203432   1 C  px               42      0.175753  10 C  px        
+    52      0.162060  12 H  s                 7      0.159524   1 C  px        
+    12     -0.155945   2 C  px               37      0.149369   8 H  s         
+    28      0.145707   6 C  py               39     -0.146033   9 H  s         
+    46      0.143647  10 C  px               51      0.143921  12 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.462760D-01
+ Vector   15  Occ=2.000000D+00  E=-3.462723D-01
               MO Center=  7.1D-02, -1.1D-01, -1.5D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.212427   2 C  px               39     -0.201392   9 H  s         
-    14      0.177448   2 C  pz               28      0.169368   6 C  py        
-     5     -0.164908   1 C  pz               27     -0.163279   6 C  px        
-    20      0.160516   3 H  s                18      0.156772   2 C  pz        
-    19      0.151498   3 H  s         
+    12      0.212460   2 C  px               39     -0.201352   9 H  s         
+    14      0.177425   2 C  pz               28      0.169336   6 C  py        
+     5     -0.164888   1 C  pz               27     -0.163315   6 C  px        
+    20      0.160518   3 H  s                18      0.156748   2 C  pz        
+    19      0.151495   3 H  s                16      0.148843   2 C  px        
 
- Vector   16  Occ=2.000000D+00  E=-1.606028D-01
+ Vector   16  Occ=2.000000D+00  E=-1.606030D-01
               MO Center=  6.2D-01,  3.1D-01, -2.2D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.449261  10 C  pz               33     -0.378413   6 C  pz        
-    44      0.343205  10 C  pz               29     -0.255579   6 C  pz        
-    32     -0.208790   6 C  py               28     -0.186770   6 C  py        
-    39      0.164457   9 H  s         
+    48      0.449240  10 C  pz               33     -0.378437   6 C  pz        
+    44      0.343189  10 C  pz               29     -0.255601   6 C  pz        
+    32     -0.208817   6 C  py               28     -0.186790   6 C  py        
+    39      0.164412   9 H  s                18      0.147077   2 C  pz        
+    30      0.131020   6 C  s                15     -0.102117   2 C  s         
 
- Vector   17  Occ=0.000000D+00  E=-3.331810D-02
+ Vector   17  Occ=0.000000D+00  E=-3.331395D-02
               MO Center=  7.4D-01, -3.1D-01, -6.7D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.871558   9 H  s                30     -0.451290   6 C  s         
-    33      0.417309   6 C  pz               29      0.272032   6 C  pz        
-    38      0.260538   9 H  s                48      0.247647  10 C  pz        
-    45     -0.241533  10 C  s                32      0.192599   6 C  py        
-    35      0.174450   7 H  s                44      0.173153  10 C  pz        
+    39      0.871436   9 H  s                30     -0.451374   6 C  s         
+    33      0.417287   6 C  pz               29      0.272024   6 C  pz        
+    38      0.260522   9 H  s                48      0.247818  10 C  pz        
+    45     -0.241588  10 C  s                32      0.192616   6 C  py        
+    35      0.174518   7 H  s                44      0.173249  10 C  pz        
 
- Vector   18  Occ=0.000000D+00  E= 3.087919D-02
+ Vector   18  Occ=0.000000D+00  E= 3.089387D-02
               MO Center=  6.7D-02,  1.3D-01, -3.6D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.772956   2 C  pz               39      0.604720   9 H  s         
-    20      0.463247   3 H  s                48     -0.446490  10 C  pz        
-    14      0.398977   2 C  pz               15     -0.349630   2 C  s         
-    45      0.224901  10 C  s                44     -0.219041  10 C  pz        
-    30      0.207029   6 C  s                17      0.172879   2 C  py        
+    18      0.773009   2 C  pz               39      0.605073   9 H  s         
+    20      0.463324   3 H  s                48     -0.446446  10 C  pz        
+    14      0.398974   2 C  pz               15     -0.349779   2 C  s         
+    45      0.224793  10 C  s                44     -0.218996  10 C  pz        
+    30      0.206910   6 C  s                17      0.172892   2 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.300848D-01
+ Vector   19  Occ=0.000000D+00  E= 1.300844D-01
               MO Center= -3.2D-01, -2.6D-01,  2.8D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.492610   1 C  s                24     -0.880250   5 H  s         
-    22     -0.860562   4 H  s                37     -0.698728   8 H  s         
-    30      0.633679   6 C  s                52     -0.633862  12 H  s         
-    45      0.568271  10 C  s                20     -0.523760   3 H  s         
-    35     -0.473137   7 H  s                47      0.466802  10 C  py        
+     6      1.492521   1 C  s                24     -0.880268   5 H  s         
+    22     -0.860508   4 H  s                37     -0.698801   8 H  s         
+    30      0.633753   6 C  s                52     -0.633835  12 H  s         
+    45      0.568225  10 C  s                20     -0.523676   3 H  s         
+    35     -0.473199   7 H  s                47      0.466789  10 C  py        
 
- Vector   20  Occ=0.000000D+00  E= 1.631110D-01
+ Vector   20  Occ=0.000000D+00  E= 1.631058D-01
               MO Center= -3.8D-01, -8.2D-01,  5.6D-01, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.103223   5 H  s                22     -0.977830   4 H  s         
-     8      0.940741   1 C  py               35      0.900878   7 H  s         
-    37     -0.660338   8 H  s                32      0.622260   6 C  py        
-    33     -0.440823   6 C  pz                9     -0.296838   1 C  pz        
-     4      0.255622   1 C  py               47      0.247012  10 C  py        
+    24      1.102916   5 H  s                22     -0.977497   4 H  s         
+     8      0.940611   1 C  py               35      0.901234   7 H  s         
+    37     -0.660610   8 H  s                32      0.622402   6 C  py        
+    33     -0.441001   6 C  pz                9     -0.296802   1 C  pz        
+     4      0.255591   1 C  py               47      0.246963  10 C  py        
 
- Vector   21  Occ=0.000000D+00  E= 1.680590D-01
-              MO Center= -4.6D-02,  3.8D-01,  1.3D-01, r^2= 5.3D+00
+ Vector   21  Occ=0.000000D+00  E= 1.680588D-01
+              MO Center= -4.6D-02,  3.7D-01,  1.3D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.907321  11 H  s                52     -0.853794  12 H  s         
-     7      0.835549   1 C  px               46      0.744963  10 C  px        
-    22      0.699820   4 H  s                35      0.605676   7 H  s         
-    37     -0.589924   8 H  s                15     -0.432749   2 C  s         
-    24     -0.417601   5 H  s                16      0.398188   2 C  px        
+    50      0.907429  11 H  s                52     -0.853594  12 H  s         
+     7      0.835654   1 C  px               46      0.744901  10 C  px        
+    22      0.700271   4 H  s                35      0.605399   7 H  s         
+    37     -0.589552   8 H  s                15     -0.432670   2 C  s         
+    24     -0.418222   5 H  s                16      0.398192   2 C  px        
 
- Vector   22  Occ=0.000000D+00  E= 1.803843D-01
+ Vector   22  Occ=0.000000D+00  E= 1.803828D-01
               MO Center= -2.4D-01, -5.7D-01, -1.1D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.790650   1 C  s                20     -1.192061   3 H  s         
-    30     -0.936821   6 C  s                35      0.757291   7 H  s         
-    37      0.664343   8 H  s                45     -0.603734  10 C  s         
-    24     -0.581951   5 H  s                15     -0.545936   2 C  s         
-    52      0.523071  12 H  s                22     -0.468152   4 H  s         
+     6      1.790689   1 C  s                20     -1.191807   3 H  s         
+    30     -0.937180   6 C  s                35      0.757365   7 H  s         
+    37      0.664659   8 H  s                45     -0.603539  10 C  s         
+    24     -0.582183   5 H  s                15     -0.545690   2 C  s         
+    52      0.523081  12 H  s                22     -0.468401   4 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.039076D-01
-              MO Center= -9.8D-02, -7.3D-01,  6.8D-02, r^2= 5.6D+00
+ Vector   23  Occ=0.000000D+00  E= 2.039067D-01
+              MO Center= -9.7D-02, -7.2D-01,  6.7D-02, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.507098   6 C  s                20     -1.141734   3 H  s         
-     9     -0.996028   1 C  pz               35     -0.804425   7 H  s         
-    37     -0.808164   8 H  s                15     -0.766847   2 C  s         
-    24      0.675658   5 H  s                22      0.612468   4 H  s         
-    45     -0.413187  10 C  s                50      0.362997  11 H  s         
+    30      1.507367   6 C  s                20     -1.141557   3 H  s         
+     9     -0.995673   1 C  pz               35     -0.804496   7 H  s         
+    37     -0.808286   8 H  s                15     -0.767073   2 C  s         
+    24      0.675207   5 H  s                22      0.611861   4 H  s         
+    45     -0.414594  10 C  s                50      0.363904  11 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.090394D-01
+ Vector   24  Occ=0.000000D+00  E= 2.090431D-01
               MO Center= -1.2D-01,  7.6D-01, -4.9D-02, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.791815  10 C  s                50     -1.054978  11 H  s         
-    52     -1.015654  12 H  s                30     -0.813191   6 C  s         
-    20     -0.740235   3 H  s                 9     -0.693650   1 C  pz        
-    22      0.624550   4 H  s                37      0.519294   8 H  s         
-    24      0.464674   5 H  s                35      0.433045   7 H  s         
+    45      1.791601  10 C  s                50     -1.054736  11 H  s         
+    52     -1.015525  12 H  s                30     -0.812068   6 C  s         
+    20     -0.741028   3 H  s                 9     -0.694312   1 C  pz        
+    22      0.624987   4 H  s                37      0.518659   8 H  s         
+    24      0.465081   5 H  s                35      0.432436   7 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.491764D-01
+ Vector   25  Occ=0.000000D+00  E= 2.491730D-01
               MO Center=  2.3D-01, -2.3D-01,  2.7D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.813985   2 C  s                35      0.978363   7 H  s         
-    37     -0.966543   8 H  s                 8     -0.909267   1 C  py        
-     6     -0.893642   1 C  s                31      0.751904   6 C  px        
-    22      0.672204   4 H  s                52      0.651147  12 H  s         
-    45     -0.625569  10 C  s                32      0.616087   6 C  py        
+    15      1.812947   2 C  s                35      0.978331   7 H  s         
+    37     -0.966662   8 H  s                 8     -0.909275   1 C  py        
+     6     -0.893313   1 C  s                31      0.751644   6 C  px        
+    22      0.672404   4 H  s                52      0.651611  12 H  s         
+    45     -0.625298  10 C  s                32      0.616263   6 C  py        
 
- Vector   26  Occ=0.000000D+00  E= 2.518906D-01
-              MO Center= -2.0D-01,  3.0D-01,  1.4D-01, r^2= 4.9D+00
+ Vector   26  Occ=0.000000D+00  E= 2.518931D-01
+              MO Center= -2.1D-01,  3.0D-01,  1.4D-01, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.139555   2 C  s                50      1.147045  11 H  s         
-     7     -0.955833   1 C  px               46      0.898861  10 C  px        
-    30     -0.831306   6 C  s                 6     -0.773939   1 C  s         
-    52     -0.684824  12 H  s                45     -0.626050  10 C  s         
-    24      0.609359   5 H  s                32     -0.573527   6 C  py        
+    15      2.140444   2 C  s                50      1.146892  11 H  s         
+     7     -0.956020   1 C  px               46      0.898654  10 C  px        
+    30     -0.831513   6 C  s                 6     -0.774259   1 C  s         
+    52     -0.684484  12 H  s                45     -0.626403  10 C  s         
+    24      0.609140   5 H  s                32     -0.573275   6 C  py        
 
- Vector   27  Occ=0.000000D+00  E= 3.595119D-01
+ Vector   27  Occ=0.000000D+00  E= 3.595131D-01
               MO Center=  4.8D-01,  3.5D-02,  5.2D-02, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.420781   2 C  px               15      1.593222   2 C  s         
-    30     -1.551209   6 C  s                32     -1.301213   6 C  py        
-    46     -1.225344  10 C  px               31      1.052427   6 C  px        
-     6      0.948859   1 C  s                45     -0.942493  10 C  s         
-    50     -0.917236  11 H  s                 7      0.901555   1 C  px        
+    16      2.420832   2 C  px               15      1.592967   2 C  s         
+    30     -1.551203   6 C  s                32     -1.301144   6 C  py        
+    46     -1.225478  10 C  px               31      1.052471   6 C  px        
+     6      0.948867   1 C  s                45     -0.942258  10 C  s         
+    50     -0.917357  11 H  s                 7      0.901549   1 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 4.122146D-01
+ Vector   28  Occ=0.000000D+00  E= 4.122226D-01
               MO Center=  2.7D-01,  7.3D-01, -1.4D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.791842   2 C  py               45     -2.282243  10 C  s         
-    47      2.281083  10 C  py               31     -1.405365   6 C  px        
-    15      1.229966   2 C  s                30      0.935052   6 C  s         
-    37      0.809485   8 H  s                18     -0.705268   2 C  pz        
-     7      0.642327   1 C  px               16     -0.612239   2 C  px        
+    17      2.791950   2 C  py               45     -2.282413  10 C  s         
+    47      2.281282  10 C  py               31     -1.405200   6 C  px        
+    15      1.230317   2 C  s                30      0.934883   6 C  s         
+    37      0.809433   8 H  s                18     -0.705199   2 C  pz        
+     7      0.642400   1 C  px               16     -0.611989   2 C  px        
 
- Vector   29  Occ=0.000000D+00  E= 6.474329D-01
+ Vector   29  Occ=0.000000D+00  E= 6.474336D-01
               MO Center= -2.4D-01, -4.6D-01,  9.2D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.590168   1 C  py               31      0.521334   6 C  px        
-    27     -0.456444   6 C  px                7     -0.441580   1 C  px        
-    21     -0.385838   4 H  s                 4     -0.383719   1 C  py        
-    43      0.370149  10 C  py                3      0.356050   1 C  px        
-    23      0.333354   5 H  s                47     -0.332802  10 C  py        
+     8      0.590149   1 C  py               31      0.521353   6 C  px        
+    27     -0.456466   6 C  px                7     -0.441559   1 C  px        
+    21     -0.385838   4 H  s                 4     -0.383715   1 C  py        
+    43      0.370131  10 C  py                3      0.356056   1 C  px        
+    23      0.333344   5 H  s                47     -0.332757  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.703110D-01
+              MO Center= -4.5D-01, -3.0D-01, -7.9D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.713563   1 C  px               32     -0.652688   6 C  py        
+    46     -0.626778  10 C  px                9     -0.607671   1 C  pz        
+     3     -0.503288   1 C  px                8      0.436235   1 C  py        
+    16      0.405720   2 C  px               28      0.401204   6 C  py        
+    39      0.397328   9 H  s                42      0.363734  10 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.079466D-01
+              MO Center= -4.4D-01, -3.4D-01,  1.5D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.832440   1 C  px               15     -0.690928   2 C  s         
+     8      0.571701   1 C  py                9      0.531766   1 C  pz        
+     3     -0.504120   1 C  px               31     -0.481162   6 C  px        
+    17      0.411754   2 C  py                4     -0.362410   1 C  py        
+    19      0.358300   3 H  s                44     -0.341446  10 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.395241D-01
+              MO Center=  3.2D-01, -2.3D-01,  4.8D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.829031   9 H  s                31      0.739898   6 C  px        
+     9      0.544607   1 C  pz               14     -0.536185   2 C  pz        
+    18      0.535748   2 C  pz               47      0.416615  10 C  py        
+    27     -0.408756   6 C  px               15      0.398226   2 C  s         
+     5     -0.357927   1 C  pz               43     -0.356577  10 C  py        
+
+ Vector   33  Occ=0.000000D+00  E= 7.737238D-01
+              MO Center=  6.7D-01, -3.1D-01, -1.4D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -0.749741   9 H  s                33     -0.706965   6 C  pz        
+     9      0.688611   1 C  pz               29      0.627659   6 C  pz        
+    38      0.446521   9 H  s                32     -0.411081   6 C  py        
+    28      0.405171   6 C  py               18     -0.365197   2 C  pz        
+    51      0.331705  12 H  s                19      0.295625   3 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 7.923975D-01
+              MO Center=  2.3D-01,  5.5D-01, -1.5D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.831001  10 C  pz               48     -0.729576  10 C  pz        
+    17     -0.517780   2 C  py                9      0.512447   1 C  pz        
+     8      0.395890   1 C  py               29     -0.304835   6 C  pz        
+    33      0.297582   6 C  pz               36      0.284329   8 H  s         
+    32      0.262125   6 C  py               45      0.261897  10 C  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.024038D-01
+              MO Center=  6.6D-01,  2.7D-01, -2.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.858529   6 C  pz               18      0.852247   2 C  pz        
+    48     -0.793331  10 C  pz               17      0.732861   2 C  py        
+    29      0.557120   6 C  pz               44      0.520708  10 C  pz        
+    14     -0.461016   2 C  pz               15     -0.430896   2 C  s         
+    43      0.358685  10 C  py               47     -0.354352  10 C  py        
+
+ Vector   36  Occ=0.000000D+00  E= 8.378544D-01
+              MO Center=  3.4D-01,  3.5D-01,  1.7D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.988779   2 C  px               31      0.765980   6 C  px        
+    17     -0.683123   2 C  py               47     -0.644072  10 C  py        
+    12     -0.521050   2 C  px               49      0.518806  11 H  s         
+    13      0.453669   2 C  py               33      0.444644   6 C  pz        
+    34     -0.387329   7 H  s                 7      0.357347   1 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.542555D-01
+              MO Center= -2.0D-01,  1.6D-01,  1.4D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.079344   2 C  px                7      0.758435   1 C  px        
+    47      0.737051  10 C  py               18     -0.609858   2 C  pz        
+     8      0.551679   1 C  py               12     -0.548799   2 C  px        
+    17      0.540271   2 C  py               13     -0.424588   2 C  py        
+    43     -0.423553  10 C  py               51     -0.410882  12 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.238305D-01
+              MO Center= -9.2D-02, -3.8D-01, -1.1D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.092149   2 C  px               17     -0.943938   2 C  py        
+     9     -0.927993   1 C  pz                8      0.869916   1 C  py        
+    45      0.787439  10 C  s                30     -0.756952   6 C  s         
+    24      0.730770   5 H  s                18      0.665476   2 C  pz        
+    39     -0.666047   9 H  s                46     -0.630571  10 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 9.548690D-01
+              MO Center= -2.5D-01, -2.1D-01, -1.3D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.675588   2 C  py                8     -1.309516   1 C  py        
+    45     -1.120767  10 C  s                22      0.830542   4 H  s         
+    30      0.777394   6 C  s                 7      0.726151   1 C  px        
+    24     -0.637318   5 H  s                 4      0.611613   1 C  py        
+    39     -0.570342   9 H  s                18     -0.555179   2 C  pz        
+
+ Vector   40  Occ=0.000000D+00  E= 1.001632D+00
+              MO Center=  2.1D-01, -2.2D-01, -1.9D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.151711   2 C  px               32     -1.055679   6 C  py        
+    37      0.925722   8 H  s                20      0.822519   3 H  s         
+     8      0.772763   1 C  py                9      0.753258   1 C  pz        
+    46     -0.751236  10 C  px               35     -0.739287   7 H  s         
+    52      0.719439  12 H  s                 6      0.695255   1 C  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.039830D+00
+              MO Center= -8.4D-02, -5.5D-01, -3.9D-02, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.054336   6 C  py               35      0.984131   7 H  s         
+    20      0.967439   3 H  s                16     -0.859132   2 C  px        
+    46      0.795695  10 C  px                6     -0.710297   1 C  s         
+     9      0.649488   1 C  pz               19     -0.629162   3 H  s         
+    50      0.609783  11 H  s                37     -0.588404   8 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.066309D+00
+              MO Center= -3.8D-01, -1.1D-01,  2.0D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.404551  10 C  px               24      1.083328   5 H  s         
+    50      1.028212  11 H  s                52     -0.837080  12 H  s         
+    23     -0.671656   5 H  s                35     -0.649434   7 H  s         
+    42     -0.628736  10 C  px                8      0.520448   1 C  py        
+    16     -0.511721   2 C  px               37      0.490518   8 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.080344D+00
+              MO Center= -3.2D-01,  1.2D-01, -6.0D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.921611  12 H  s                46      0.886500  10 C  px        
+    50      0.750673  11 H  s                20      0.696602   3 H  s         
+    22     -0.631681   4 H  s                32     -0.608852   6 C  py        
+    37      0.549436   8 H  s                42     -0.535309  10 C  px        
+    23      0.520315   5 H  s                31     -0.513278   6 C  px        
+
+ Vector   44  Occ=0.000000D+00  E= 1.090964D+00
+              MO Center= -1.2D+00, -2.4D-01,  1.9D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.987248  10 C  px               21      0.956248   4 H  s         
+    22     -0.818503   4 H  s                17      0.588728   2 C  py        
+    23     -0.558298   5 H  s                52      0.461891  12 H  s         
+     8     -0.441716   1 C  py               32      0.437462   6 C  py        
+    42      0.421769  10 C  px               45     -0.422264  10 C  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.132236D+00
+              MO Center=  1.3D+00,  3.3D-01,  2.8D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.229948  10 C  py               17      1.134946   2 C  py        
+    37      1.046668   8 H  s                31     -1.021523   6 C  px        
+    16     -0.954623   2 C  px               36     -0.821244   8 H  s         
+    52     -0.811701  12 H  s                32      0.796070   6 C  py        
+    35      0.687759   7 H  s                50     -0.687430  11 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.140803D+00
+              MO Center= -4.4D-01, -3.2D-01,  2.0D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.982440   2 C  px                7      0.935473   1 C  px        
+    22      0.843941   4 H  s                47      0.731571  10 C  py        
+    24      0.722735   5 H  s                31      0.659360   6 C  px        
+    50     -0.611558  11 H  s                 9     -0.585982   1 C  pz        
+    17      0.536591   2 C  py               35     -0.514406   7 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.216929D+00
+              MO Center=  4.2D-01, -2.4D-01,  2.9D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.197108   2 C  py               45     -1.828732  10 C  s         
+    31     -1.134667   6 C  px               30      1.013689   6 C  s         
+    47      0.993282  10 C  py               32     -0.912383   6 C  py        
+    46      0.803955  10 C  px               18     -0.791211   2 C  pz        
+    13     -0.679305   2 C  py               34     -0.660455   7 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.476281D+00
+              MO Center= -7.8D-02,  2.9D-01, -2.2D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      3.515611   2 C  px               46     -2.034396  10 C  px        
+    30     -1.757692   6 C  s                 6      1.337274   1 C  s         
+    32     -0.893115   6 C  py               45     -0.830835  10 C  s         
+    17      0.814143   2 C  py               12     -0.685759   2 C  px        
+     8      0.674851   1 C  py                7      0.659078   1 C  px        
+
+ Vector   49  Occ=0.000000D+00  E= 1.515050D+00
+              MO Center=  1.8D-01,  5.0D-01, -1.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      2.446103  10 C  s                 6      1.608665   1 C  s         
+    41     -1.310948  10 C  s                16      1.097040   2 C  px        
+    26     -0.851107   6 C  s                50     -0.767734  11 H  s         
+    17     -0.697706   2 C  py               46     -0.683864  10 C  px        
+    30      0.652874   6 C  s                 2     -0.646975   1 C  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.658751D+00
+              MO Center=  9.0D-01, -3.1D-02,  1.6D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.666791   6 C  s                45     -2.466695  10 C  s         
+    26     -1.608583   6 C  s                17      1.538074   2 C  py        
+    41      1.068916  10 C  s                16     -0.904478   2 C  px        
+    15     -0.736781   2 C  s                31     -0.663389   6 C  px        
+    37     -0.589368   8 H  s                18     -0.572732   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.874024D+00
+              MO Center= -4.3D-01, -2.4D-01,  2.1D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.111020   1 C  s                45     -2.689107  10 C  s         
+    16      2.637484   2 C  px               30     -2.456808   6 C  s         
+    15      2.086582   2 C  s                 2     -1.589729   1 C  s         
+    17      1.319385   2 C  py               47      0.934009  10 C  py        
+    46     -0.806812  10 C  px               41      0.793897  10 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.121862D+00
+              MO Center= -2.0D-01, -1.9D-01, -1.4D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.222574   2 C  s                 6     -3.040034   1 C  s         
+    45     -2.078428  10 C  s                11     -1.868080   2 C  s         
+    30     -1.153283   6 C  s                 2      1.115767   1 C  s         
+    47      0.796541  10 C  py                7     -0.650217   1 C  px        
+    18     -0.558555   2 C  pz               38     -0.559491   9 H  s         
 
 
  center of mass
  --------------
- x =   0.08436437 y =  -0.08267070 z =   0.02789975
+ x =   0.08436962 y =  -0.08267748 z =   0.02787565
 
  moments of inertia (a.u.)
  ------------------
-         193.602124889069         -12.593938694146          -0.077691200475
-         -12.593938694146         219.829097958000          37.123319043278
-          -0.077691200475          37.123319043278         369.240421278913
+         193.601945595094         -12.593741665617          -0.077368357583
+         -12.593741665617         219.827300548562          37.121507952765
+          -0.077368357583          37.121507952765         369.240946959366
 
      Multipole analysis of the density
      ---------------------------------
@@ -40967,19 +66000,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.256071     -1.180767     -1.180767      2.105464
-     1   0 1 0     -0.286220      1.485051      1.485051     -3.256322
-     1   0 0 1     -0.007179     -0.350911     -0.350911      0.694643
+     1   1 0 0     -0.256391     -1.180994     -1.180994      2.105597
+     1   0 1 0     -0.285660      1.485417      1.485417     -3.256495
+     1   0 0 1     -0.007445     -0.350736     -0.350736      0.694028
 
-     2   2 0 0    -19.539349    -73.898898    -73.898898    128.258447
-     2   1 1 0      0.909692     -4.203315     -4.203315      9.316322
-     2   1 0 1     -0.042221      0.149186      0.149186     -0.340593
-     2   0 2 0    -21.054636    -65.368657    -65.368657    109.682678
-     2   0 1 1     -0.222628     11.293589     11.293589    -22.809806
-     2   0 0 2    -20.346428    -19.489984    -19.489984     18.633540
+     2   2 0 0    -19.540308    -73.899187    -73.899187    128.258066
+     2   1 1 0      0.910392     -4.202948     -4.202948      9.316289
+     2   1 0 1     -0.042287      0.149155      0.149155     -0.340598
+     2   0 2 0    -21.054404    -65.368728    -65.368728    109.683052
+     2   0 1 1     -0.222926     11.293027     11.293027    -22.808981
+     2   0 0 2    -20.346005    -19.489427    -19.489427     18.632849
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -41000,28 +66094,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.361739  -1.388601   0.293196    0.001716  -0.002143  -0.002167
-   2 C       0.135893   0.021259   0.056107    0.014405  -0.020303   0.007538
-   3 H      -2.851176  -2.241695  -1.516360    0.001831   0.002497   0.002267
-   4 H      -3.868883  -0.096541   0.813549    0.003465  -0.003564  -0.001352
-   5 H      -2.270762  -2.901012   1.687574   -0.002327   0.001165  -0.003320
-   6 C       2.432974  -1.395530   0.374583   -0.014756   0.010780   0.023859
-   7 H       2.439514  -2.908830   1.769331    0.002116   0.011430   0.016469
-   8 H       4.153081  -0.287625   0.326651   -0.001380  -0.000888  -0.000604
-   9 H       1.124234  -0.590820  -2.382885   -0.021459   0.029396  -0.040907
-  10 C       0.230925   2.535605  -0.578741    0.003923  -0.017114  -0.014649
-  11 H      -1.334035   3.741333  -0.171665    0.012538  -0.006387   0.012759
-  12 H       2.085175   3.392469  -0.702420   -0.000072  -0.004869   0.000107
+   1 C      -2.361735  -1.388601   0.293172    0.001716  -0.002141  -0.002167
+   2 C       0.135897   0.021251   0.056015    0.014402  -0.020300   0.007533
+   3 H      -2.851182  -2.241710  -1.516361    0.001834   0.002500   0.002267
+   4 H      -3.868872  -0.096539   0.813542    0.003463  -0.003563  -0.001351
+   5 H      -2.270746  -2.901003   1.687582   -0.002328   0.001163  -0.003318
+   6 C       2.432973  -1.395564   0.374536   -0.014757   0.010782   0.023856
+   7 H       2.439508  -2.908805   1.769397    0.002116   0.011426   0.016465
+   8 H       4.153082  -0.287620   0.326649   -0.001379  -0.000885  -0.000605
+   9 H       1.124188  -0.590782  -2.382822   -0.021452   0.029388  -0.040899
+  10 C       0.230944   2.535612  -0.578701    0.003922  -0.017112  -0.014652
+  11 H      -1.334029   3.741313  -0.171681    0.012538  -0.006387   0.012764
+  12 H       2.085175   3.392461  -0.702409   -0.000075  -0.004871   0.000107
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     5
- neb: final energy  -156.20147279488640     
+ neb: final energy  -156.20147426478297     
  neb: running bead                     6
 
                                  NWChem DFT Module
@@ -41031,6 +66125,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -41047,9 +66151,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -41078,7 +66182,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -41090,314 +66194,573 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    280.3
-   Time prior to 1st pass:    280.3
+   Time after variat. SCF:     48.8
+   Time prior to 1st pass:     48.8
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215556
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.954D+05 #integrals = 8.885D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1149543
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2011267123 -2.77D+02  4.55D-04  3.40D-04   280.8
- d= 0,ls=0.0,diis     2   -156.2011906457 -6.39D-05  1.69D-04  9.67D-06   281.2
- d= 0,ls=0.0,diis     3   -156.2011894826  1.16D-06  1.25D-04  2.18D-05   281.5
- d= 0,ls=0.0,diis     4   -156.2011921692 -2.69D-06  4.09D-05  6.21D-06   281.8
- d= 0,ls=0.0,diis     5   -156.2011930881 -9.19D-07  1.22D-05  7.02D-08   282.0
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2011931001 -1.20D-08  4.64D-06  3.90D-08   282.3
- d= 0,ls=0.0,diis     7   -156.2011931067 -6.58D-09  3.77D-06  3.35D-09   282.6
+ d= 0,ls=0.0,diis     1   -156.2011284490 -2.77D+02  4.50D-04  3.41D-04    48.9
+ d= 0,ls=0.0,diis     2   -156.2011926780 -6.42D-05  1.42D-04  8.10D-06    48.9
+ d= 0,ls=0.0,diis     3   -156.2011935760 -8.98D-07  7.49D-05  8.18D-06    48.9
+ d= 0,ls=0.0,diis     4   -156.2011944719 -8.96D-07  3.34D-05  2.95D-06    49.0
+ d= 0,ls=0.0,diis     5   -156.2011948796 -4.08D-07  1.57D-05  1.48D-07    49.0
+ d= 0,ls=0.0,diis     6   -156.2011949077 -2.81D-08  4.61D-06  4.35D-08    49.1
 
 
-         Total DFT energy =     -156.201193106668
-      One electron energy =     -446.850528723960
-           Coulomb energy =      194.626143887683
-    Exchange-Corr. energy =      -24.533033671294
- Nuclear repulsion energy =      120.556225400903
+         Total DFT energy =     -156.201194907733
+      One electron energy =     -446.851371390940
+           Coulomb energy =      194.626706867942
+    Exchange-Corr. energy =      -24.533062528522
+ Nuclear repulsion energy =      120.556532143788
 
- Numeric. integr. density =       31.999984070372
+ Numeric. integr. density =       31.999984069109
 
-     Total iterative time =      2.3s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.008329D+01
+ Vector    1  Occ=2.000000D+00  E=-1.016234D+01
+              MO Center=  1.1D-01, -6.4D-02,  5.1D-02, r^2= 2.9D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.986631   2 C  s                11      0.115020   2 C  s         
+    15     -0.108994   2 C  s                30      0.031174   6 C  s         
+    45      0.025492  10 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.012393D+01
+              MO Center= -1.2D+00, -7.5D-01,  1.6D-01, r^2= 3.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.985824   1 C  s                 2      0.112627   1 C  s         
+     6     -0.095097   1 C  s                40     -0.030646  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011705D+01
+              MO Center=  1.4D-01,  1.3D+00, -4.2D-01, r^2= 3.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.985272  10 C  s                41      0.107926  10 C  s         
+    45     -0.078034  10 C  s                 1      0.030158   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.008328D+01
               MO Center=  1.3D+00, -7.3D-01,  3.2D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985576   6 C  s         
+    25      0.985576   6 C  s                26      0.107378   6 C  s         
+    30     -0.081132   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.371748D-01
+ Vector    5  Occ=2.000000D+00  E=-8.371766D-01
               MO Center=  1.1D-01, -2.5D-02, -7.1D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.454095   2 C  s                 6      0.194343   1 C  s         
-    10     -0.175962   2 C  s                11      0.167348   2 C  s         
-    45      0.166897  10 C  s         
+    15      0.454095   2 C  s                 6      0.194335   1 C  s         
+    10     -0.175962   2 C  s                11      0.167346   2 C  s         
+    45      0.166909  10 C  s                30      0.135613   6 C  s         
+    41      0.100554  10 C  s                40     -0.096849  10 C  s         
+    26      0.096199   6 C  s                 2      0.090621   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.029958D-01
+ Vector    6  Occ=2.000000D+00  E=-7.029946D-01
               MO Center= -7.5D-01, -4.4D-01,  7.4D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.561677   1 C  s                45     -0.206218  10 C  s         
-     1     -0.185582   1 C  s                 2      0.176398   1 C  s         
+     6      0.561675   1 C  s                45     -0.206240  10 C  s         
+     1     -0.185583   1 C  s                 2      0.176398   1 C  s         
+    12     -0.145422   2 C  px               30     -0.136372   6 C  s         
+    19      0.109710   3 H  s                23      0.110081   5 H  s         
+    21      0.108095   4 H  s                15     -0.086116   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.635512D-01
+ Vector    7  Occ=2.000000D+00  E=-6.635533D-01
               MO Center=  5.8D-01,  1.6D-01,  7.4D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.397265   6 C  s                45     -0.398818  10 C  s         
-    13     -0.175730   2 C  py               26      0.159345   6 C  s         
-    25     -0.155909   6 C  s         
+    30      0.397261   6 C  s                45     -0.398819  10 C  s         
+    13     -0.175720   2 C  py               26      0.159349   6 C  s         
+    25     -0.155912   6 C  s                40      0.142874  10 C  s         
+    41     -0.143370  10 C  s                12      0.122124   2 C  px        
+    34      0.103022   7 H  s                49     -0.099850  11 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.316519D-01
+ Vector    8  Occ=2.000000D+00  E=-5.316559D-01
               MO Center=  3.3D-01,  2.4D-01,  1.2D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.475974   2 C  s                45     -0.319307  10 C  s         
-    30     -0.297526   6 C  s                43     -0.181382  10 C  py        
-     6     -0.169597   1 C  s         
+    15      0.475959   2 C  s                45     -0.319309  10 C  s         
+    30     -0.297524   6 C  s                43     -0.181398  10 C  py        
+     6     -0.169591   1 C  s                 3      0.123136   1 C  px        
+    51     -0.119201  12 H  s                49     -0.117838  11 H  s         
+    27     -0.116554   6 C  px               34     -0.107738   7 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.747738D-01
+ Vector    9  Occ=2.000000D+00  E=-4.747746D-01
               MO Center= -1.4D-01, -8.1D-02, -6.8D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.176561   1 C  px               42     -0.164147  10 C  px        
-    12     -0.157470   2 C  px               16     -0.155731   2 C  px        
+     3      0.176571   1 C  px               42     -0.164156  10 C  px        
+    12     -0.157464   2 C  px               16     -0.155730   2 C  px        
+    14      0.145959   2 C  pz                6     -0.142261   1 C  s         
+    15      0.131806   2 C  s                19     -0.130896   3 H  s         
+    49      0.121661  11 H  s                18      0.113207   2 C  pz        
 
- Vector   10  Occ=2.000000D+00  E=-4.484925D-01
+ Vector   10  Occ=2.000000D+00  E=-4.484921D-01
               MO Center=  8.6D-02, -1.4D-01,  1.5D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.209007   1 C  py               27      0.205156   6 C  px        
-    30      0.190132   6 C  s                13      0.167155   2 C  py        
+     4      0.208995   1 C  py               27      0.205162   6 C  px        
+    30      0.190147   6 C  s                13      0.167154   2 C  py        
+     8      0.148050   1 C  py               42     -0.142594  10 C  px        
+    43     -0.138903  10 C  py               23     -0.137285   5 H  s         
+    51     -0.133698  12 H  s                17      0.132234   2 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.327201D-01
+ Vector   11  Occ=2.000000D+00  E=-4.327193D-01
               MO Center= -5.9D-01, -4.3D-01,  4.8D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.267812   1 C  pz                9      0.207766   1 C  pz        
+     5      0.267807   1 C  pz                9      0.207762   1 C  pz        
     19     -0.160401   3 H  s                28      0.156110   6 C  py        
+    20     -0.145133   3 H  s                21      0.136847   4 H  s         
+    14      0.120232   2 C  pz               13      0.113421   2 C  py        
+    22      0.110097   4 H  s                34     -0.101870   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.791590D-01
+ Vector   12  Occ=2.000000D+00  E=-3.791601D-01
               MO Center= -3.2D-01, -4.9D-01,  2.2D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.188746   6 C  px               23      0.187226   5 H  s         
-    24      0.184150   5 H  s                43     -0.178429  10 C  py        
-     5      0.170769   1 C  pz                4     -0.166143   1 C  py        
-    13      0.162847   2 C  py               12     -0.153692   2 C  px        
+    27      0.188715   6 C  px               23      0.187203   5 H  s         
+    24      0.184130   5 H  s                43     -0.178424  10 C  py        
+     5      0.170788   1 C  pz                4     -0.166083   1 C  py        
+    13      0.162825   2 C  py               12     -0.153708   2 C  px        
+     8     -0.141819   1 C  py                9      0.142487   1 C  pz        
 
- Vector   13  Occ=2.000000D+00  E=-3.724147D-01
+ Vector   13  Occ=2.000000D+00  E=-3.724161D-01
               MO Center=  3.0D-01,  2.1D-01,  7.2D-02, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.250228  10 C  px               28     -0.208341   6 C  py        
-    46      0.188904  10 C  px                4      0.184702   1 C  py        
-    51      0.158817  12 H  s                34      0.154185   7 H  s         
-    49     -0.154642  11 H  s         
+    42      0.250230  10 C  px               28     -0.208292   6 C  py        
+    46      0.188902  10 C  px                4      0.184765   1 C  py        
+    51      0.158830  12 H  s                34      0.154152   7 H  s         
+    49     -0.154621  11 H  s                32     -0.147716   6 C  py        
+     8      0.146587   1 C  py               35      0.143265   7 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.549992D-01
+ Vector   14  Occ=2.000000D+00  E=-3.550006D-01
               MO Center=  1.5D-01,  3.6D-02, -3.5D-03, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.226662   1 C  px               12     -0.210905   2 C  px        
-     7      0.180149   1 C  px               42      0.177534  10 C  px        
-    27      0.170096   6 C  px               37      0.161441   8 H  s         
+     3      0.226657   1 C  px               12     -0.210898   2 C  px        
+     7      0.180143   1 C  px               42      0.177519  10 C  px        
+    27      0.170092   6 C  px               37      0.161433   8 H  s         
+    39     -0.148221   9 H  s                52      0.148156  12 H  s         
+    16     -0.145300   2 C  px               36      0.143349   8 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.465057D-01
+ Vector   15  Occ=2.000000D+00  E=-3.465019D-01
               MO Center=  5.6D-02, -9.2D-02, -1.6D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.235767   2 C  py               39     -0.200376   9 H  s         
-    43     -0.179382  10 C  py               17      0.174541   2 C  py        
-    20      0.160890   3 H  s                44      0.156760  10 C  pz        
-    29      0.154443   6 C  pz               19      0.151656   3 H  s         
+    13      0.235774   2 C  py               39     -0.200345   9 H  s         
+    43     -0.179394  10 C  py               17      0.174545   2 C  py        
+    20      0.160889   3 H  s                44      0.156756  10 C  pz        
+    29      0.154437   6 C  pz               19      0.151653   3 H  s         
+     5     -0.147028   1 C  pz               33      0.137120   6 C  pz        
 
- Vector   16  Occ=2.000000D+00  E=-1.603166D-01
+ Vector   16  Occ=2.000000D+00  E=-1.603184D-01
               MO Center=  7.1D-01,  1.4D-01, -1.6D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.424868  10 C  pz               33      0.390824   6 C  pz        
-    44     -0.313236  10 C  pz               29      0.286232   6 C  pz        
-    32      0.232129   6 C  py               28      0.198568   6 C  py        
-    18      0.167877   2 C  pz               39      0.162566   9 H  s         
+    48     -0.424897  10 C  pz               33      0.390793   6 C  pz        
+    44     -0.313260  10 C  pz               29      0.286210   6 C  pz        
+    32      0.232122   6 C  py               28      0.198566   6 C  py        
+    18      0.167892   2 C  pz               39      0.162535   9 H  s         
+    45      0.130307  10 C  s                14      0.129068   2 C  pz        
 
- Vector   17  Occ=0.000000D+00  E=-3.358722D-02
+ Vector   17  Occ=0.000000D+00  E=-3.358224D-02
               MO Center=  4.0D-01,  3.0D-01, -8.5D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.870100   9 H  s                45     -0.449546  10 C  s         
-    48      0.432524  10 C  pz               44      0.270970  10 C  pz        
-    38      0.260598   9 H  s                30     -0.242186   6 C  s         
-    33      0.237171   6 C  pz               29      0.184601   6 C  pz        
-    50      0.173358  11 H  s         
+    39      0.870010   9 H  s                45     -0.449627  10 C  s         
+    48      0.432508  10 C  pz               44      0.270962  10 C  pz        
+    38      0.260585   9 H  s                30     -0.242224   6 C  s         
+    33      0.237294   6 C  pz               29      0.184666   6 C  pz        
+    50      0.173423  11 H  s                 6     -0.144891   1 C  s         
 
- Vector   18  Occ=0.000000D+00  E= 3.084378D-02
+ Vector   18  Occ=0.000000D+00  E= 3.085611D-02
               MO Center=  3.0D-01, -2.8D-01, -2.4D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.775690   2 C  pz               39      0.608073   9 H  s         
-    20      0.463375   3 H  s                33     -0.400703   6 C  pz        
-    14      0.393225   2 C  pz               15     -0.352557   2 C  s         
-    30      0.223543   6 C  s                32     -0.222196   6 C  py        
-    45      0.207769  10 C  s                29     -0.184235   6 C  pz        
+    18      0.775730   2 C  pz               39      0.608339   9 H  s         
+    20      0.463436   3 H  s                33     -0.400681   6 C  pz        
+    14      0.393220   2 C  pz               15     -0.352658   2 C  s         
+    30      0.223454   6 C  s                32     -0.222184   6 C  py        
+    45      0.207679  10 C  s                29     -0.184203   6 C  pz        
 
- Vector   19  Occ=0.000000D+00  E= 1.300762D-01
+ Vector   19  Occ=0.000000D+00  E= 1.300758D-01
               MO Center= -3.8D-01, -1.6D-01,  2.5D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.493317   1 C  s                22     -0.876787   4 H  s         
-    24     -0.865200   5 H  s                52     -0.697462  12 H  s         
-    37     -0.633228   8 H  s                45      0.632857  10 C  s         
-    30      0.568420   6 C  s                20     -0.524064   3 H  s         
-    47      0.503771  10 C  py               50     -0.473345  11 H  s         
+     6      1.493237   1 C  s                22     -0.876808   4 H  s         
+    24     -0.865141   5 H  s                52     -0.697537  12 H  s         
+    37     -0.633201   8 H  s                45      0.632935  10 C  s         
+    30      0.568369   6 C  s                20     -0.523990   3 H  s         
+    47      0.503822  10 C  py               50     -0.473413  11 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.631594D-01
+ Vector   20  Occ=0.000000D+00  E= 1.631543D-01
               MO Center= -9.3D-01,  1.4D-01,  2.7D-01, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.112561   4 H  s                24     -0.973881   5 H  s         
-    50      0.891590  11 H  s                 7      0.704490   1 C  px        
-     8     -0.702269   1 C  py               46      0.682734  10 C  px        
-    52     -0.662402  12 H  s                47     -0.328547  10 C  py        
-    31      0.204729   6 C  px                3      0.199128   1 C  px        
+    22      1.112241   4 H  s                24     -0.973541   5 H  s         
+    50      0.891968  11 H  s                 7      0.704576   1 C  px        
+     8     -0.701900   1 C  py               46      0.683018  10 C  px        
+    52     -0.662693  12 H  s                47     -0.328531  10 C  py        
+    31      0.204893   6 C  px                3      0.199158   1 C  px        
 
- Vector   21  Occ=0.000000D+00  E= 1.680453D-01
+ Vector   21  Occ=0.000000D+00  E= 1.680452D-01
               MO Center=  3.1D-01, -2.6D-01,  3.2D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.911395   7 H  s                37     -0.849455   8 H  s         
-     8      0.748902   1 C  py               24      0.691231   5 H  s         
-    50      0.612486  11 H  s                52     -0.589026  12 H  s         
-    32      0.577644   6 C  py               46      0.506872  10 C  px        
-    15     -0.440350   2 C  s                22     -0.420580   4 H  s         
+    35      0.911486   7 H  s                37     -0.849268   8 H  s         
+     8      0.749248   1 C  py               24      0.691710   5 H  s         
+    50      0.612202  11 H  s                52     -0.588647  12 H  s         
+    32      0.577669   6 C  py               46      0.506567  10 C  px        
+    15     -0.440251   2 C  s                22     -0.421218   4 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.803511D-01
+ Vector   22  Occ=0.000000D+00  E= 1.803499D-01
               MO Center= -4.9D-01, -1.3D-01, -2.5D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.788950   1 C  s                20     -1.194711   3 H  s         
-    45     -0.932598  10 C  s                50      0.760406  11 H  s         
-    52      0.661035  12 H  s                30     -0.604595   6 C  s         
-    22     -0.567574   4 H  s                15     -0.546393   2 C  s         
-    37      0.532266   8 H  s                47     -0.485407  10 C  py        
+     6      1.788972   1 C  s                20     -1.194464   3 H  s         
+    45     -0.932973  10 C  s                50      0.760508  11 H  s         
+    52      0.661346  12 H  s                30     -0.604370   6 C  s         
+    22     -0.567813   4 H  s                15     -0.546135   2 C  s         
+    37      0.532243   8 H  s                47     -0.485419  10 C  py        
 
- Vector   23  Occ=0.000000D+00  E= 2.040716D-01
+ Vector   23  Occ=0.000000D+00  E= 2.040700D-01
               MO Center= -6.1D-01,  1.1D-01, -1.9D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.492436  10 C  s                20     -1.154799   3 H  s         
-     9     -1.026517   1 C  pz               50     -0.797809  11 H  s         
-    52     -0.800362  12 H  s                15     -0.764253   2 C  s         
-    22      0.685356   4 H  s                24      0.624272   5 H  s         
-    18      0.449867   2 C  pz               30     -0.379311   6 C  s         
+    45      1.492758  10 C  s                20     -1.154599   3 H  s         
+     9     -1.026133   1 C  pz               50     -0.797898  11 H  s         
+    52     -0.800522  12 H  s                15     -0.764478   2 C  s         
+    22      0.684893   4 H  s                24      0.623659   5 H  s         
+    18      0.449894   2 C  pz               30     -0.380811   6 C  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.089003D-01
-              MO Center=  6.6D-01, -5.4D-01,  3.6D-01, r^2= 5.8D+00
+ Vector   24  Occ=0.000000D+00  E= 2.089041D-01
+              MO Center=  6.5D-01, -5.4D-01,  3.5D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.800988   6 C  s                35     -1.061111   7 H  s         
-    37     -1.021561   8 H  s                45     -0.841021  10 C  s         
-    20     -0.718003   3 H  s                 9     -0.684319   1 C  pz        
-    24      0.612772   5 H  s                52      0.532533  12 H  s         
-    22      0.452077   4 H  s                50      0.447792  11 H  s         
+    30      1.800786   6 C  s                35     -1.060884   7 H  s         
+    37     -1.021436   8 H  s                45     -0.839827  10 C  s         
+    20     -0.718834   3 H  s                 9     -0.685059   1 C  pz        
+    24      0.613252   5 H  s                52      0.531867  12 H  s         
+    22      0.452543   4 H  s                50      0.447112  11 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.492871D-01
+ Vector   25  Occ=0.000000D+00  E= 2.492839D-01
               MO Center= -6.7D-02,  2.7D-01,  1.2D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.849741   2 C  s                 7     -1.009289   1 C  px        
-    46      1.001493  10 C  px               50      0.975879  11 H  s         
-    52     -0.961406  12 H  s                 6     -0.906034   1 C  s         
-    24      0.664931   5 H  s                37      0.637343   8 H  s         
-    30     -0.632922   6 C  s                32     -0.503884   6 C  py        
+    15      1.848345   2 C  s                 7     -1.009030   1 C  px        
+    46      1.001543  10 C  px               50      0.975885  11 H  s         
+    52     -0.961606  12 H  s                 6     -0.905601   1 C  s         
+    24      0.665212   5 H  s                37      0.637930   8 H  s         
+    30     -0.632520   6 C  s                32     -0.504250   6 C  py        
 
- Vector   26  Occ=0.000000D+00  E= 2.517900D-01
+ Vector   26  Occ=0.000000D+00  E= 2.517923D-01
               MO Center=  1.8D-01, -3.5D-01,  3.4D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.109211   2 C  s                35      1.154086   7 H  s         
-     8     -0.872017   1 C  py               45     -0.830309  10 C  s         
-     6     -0.758461   1 C  s                47      0.702233  10 C  py        
-    37     -0.694687   8 H  s                31      0.664546   6 C  px        
-    22      0.614708   4 H  s                30     -0.617282   6 C  s         
+    15      2.110471   2 C  s                35      1.153881   7 H  s         
+     8     -0.871992   1 C  py               45     -0.830568  10 C  s         
+     6     -0.758957   1 C  s                47      0.702439  10 C  py        
+    37     -0.694213   8 H  s                31      0.664619   6 C  px        
+    30     -0.617773   6 C  s                22      0.614417   4 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.595201D-01
+ Vector   27  Occ=0.000000D+00  E= 3.595206D-01
               MO Center=  3.5D-01,  2.6D-01, -1.6D-02, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      1.765561   2 C  px               17      1.662996   2 C  py        
-    15      1.595436   2 C  s                47      1.581582  10 C  py        
-    45     -1.551562  10 C  s                32     -1.386555   6 C  py        
-     7      1.125805   1 C  px                6      0.947617   1 C  s         
-    30     -0.942160   6 C  s                35     -0.916544   7 H  s         
+    16      1.765393   2 C  px               17      1.663180   2 C  py        
+    15      1.595155   2 C  s                47      1.581596  10 C  py        
+    45     -1.551565  10 C  s                32     -1.386546   6 C  py        
+     7      1.125867   1 C  px                6      0.947643   1 C  s         
+    30     -0.941927   6 C  s                35     -0.916656   7 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.121196D-01
+ Vector   28  Occ=0.000000D+00  E= 4.121281D-01
               MO Center=  8.3D-01, -2.8D-01,  1.6D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.275415   6 C  s                31     -2.200034   6 C  px        
-    16     -2.063863   2 C  px               17      1.965210   2 C  py        
-    15     -1.220330   2 C  s                47      1.095439  10 C  py        
-    45     -0.938511  10 C  s                46      0.831466  10 C  px        
-     8     -0.819986   1 C  py               32      0.810217   6 C  py        
+    30      2.275653   6 C  s                31     -2.200160   6 C  px        
+    16     -2.064117   2 C  px               17      1.965008   2 C  py        
+    15     -1.220770   2 C  s                47      1.095229  10 C  py        
+    45     -0.938303  10 C  s                46      0.831461  10 C  px        
+     8     -0.820011   1 C  py               32      0.810360   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.474188D-01
+ Vector   29  Occ=0.000000D+00  E= 6.474194D-01
               MO Center= -4.5D-01, -9.0D-02, -1.8D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.625528   1 C  py                4     -0.463268   1 C  py        
-    46     -0.437248  10 C  px               23      0.387178   5 H  s         
-    27     -0.383309   6 C  px               31      0.382926   6 C  px        
-    42      0.347164  10 C  px               43      0.338710  10 C  py        
-    47     -0.336250  10 C  py               21     -0.331550   4 H  s         
+     8      0.625479   1 C  py                4     -0.463260   1 C  py        
+    46     -0.437250  10 C  px               23      0.387176   5 H  s         
+    27     -0.383284   6 C  px               31      0.382872   6 C  px        
+    42      0.347189  10 C  px               43      0.338725  10 C  py        
+    47     -0.336282  10 C  py               21     -0.331542   4 H  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.703087D-01
+              MO Center= -3.9D-01, -4.0D-01, -4.9D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.887037   1 C  px                3     -0.616828   1 C  px        
+    32     -0.607766   6 C  py               46     -0.537768  10 C  px        
+     9     -0.515224   1 C  pz               47      0.459418  10 C  py        
+    16      0.449324   2 C  px               39      0.398197   9 H  s         
+    28      0.350820   6 C  py                6      0.320197   1 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.078048D-01
+              MO Center= -4.8D-01, -2.8D-01,  1.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.787298   1 C  px               15     -0.691524   2 C  s         
+     8      0.653147   1 C  py                9      0.507752   1 C  pz        
+     3     -0.499064   1 C  px               16      0.456801   2 C  px        
+    47     -0.405169  10 C  py                4     -0.372542   1 C  py        
+    44     -0.361756  10 C  pz               19      0.358713   3 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.395022D-01
+              MO Center=  5.8D-02,  2.3D-01, -9.0D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.852257  10 C  py               39      0.829306   9 H  s         
+     9      0.534712   1 C  pz               14     -0.485420   2 C  pz        
+    43     -0.475948  10 C  py               16     -0.456891   2 C  px        
+    15      0.400671   2 C  s                18      0.394093   2 C  pz        
+    31      0.346918   6 C  px                5     -0.340200   1 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.737421D-01
+              MO Center=  2.0D-01,  5.3D-01, -2.6D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.805081  10 C  pz               44     -0.754151  10 C  pz        
+    39      0.745419   9 H  s                 9     -0.692856   1 C  pz        
+    38     -0.443233   9 H  s                18      0.436307   2 C  pz        
+    36     -0.331465   8 H  s                31      0.302372   6 C  px        
+    19     -0.293273   3 H  s                 5      0.272090   1 C  pz        
+
+ Vector   34  Occ=0.000000D+00  E= 7.925663D-01
+              MO Center=  6.9D-01, -2.5D-01,  8.9D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.670708   1 C  pz               29      0.623625   6 C  pz        
+    33     -0.561962   6 C  pz               28      0.541735   6 C  py        
+    32     -0.510756   6 C  py               16     -0.430541   2 C  px        
+    48      0.386173  10 C  pz               44     -0.369971  10 C  pz        
+     5     -0.289374   1 C  pz               51      0.285131  12 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.024310D-01
+              MO Center=  7.0D-01,  1.8D-01, -2.2D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.037247   2 C  pz               33     -0.898094   6 C  pz        
+    48     -0.688042  10 C  pz               29      0.613464   6 C  pz        
+    47     -0.559006  10 C  py               44      0.481540  10 C  pz        
+    14     -0.474821   2 C  pz               15     -0.432163   2 C  s         
+    16      0.428668   2 C  px                9     -0.416344   1 C  pz        
+
+ Vector   36  Occ=0.000000D+00  E= 8.376704D-01
+              MO Center=  5.0D-01,  7.4D-02,  2.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.033773   2 C  py               47      0.939189  10 C  py        
+    18     -0.618577   2 C  pz               13     -0.588956   2 C  py        
+    34      0.519196   7 H  s                31     -0.514919   6 C  px        
+    49     -0.388817  11 H  s                33     -0.367306   6 C  pz        
+    43     -0.358019  10 C  py               14      0.354778   2 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.541039D-01
+              MO Center=  8.0D-02, -3.5D-01,  1.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.173613   2 C  px                7      0.817390   1 C  px        
+    12     -0.728200   2 C  px               31      0.622785   6 C  px        
+    18     -0.564893   2 C  pz                8      0.453745   1 C  py        
+    27     -0.417787   6 C  px               36     -0.408169   8 H  s         
+    17      0.381580   2 C  py               39     -0.349413   9 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.246410D-01
+              MO Center= -2.5D-01, -8.6D-02, -2.0D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.544530   2 C  py                8     -1.205388   1 C  py        
+    30      0.779878   6 C  s                45     -0.751772  10 C  s         
+    22      0.729695   4 H  s                39     -0.673648   9 H  s         
+     7      0.604935   1 C  px               38      0.553732   9 H  s         
+    50      0.543861  11 H  s                 4      0.531929   1 C  py        
+
+ Vector   39  Occ=0.000000D+00  E= 9.538678D-01
+              MO Center= -2.1D-01, -2.9D-01, -1.0D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.409318   2 C  px                8      1.251448   1 C  py        
+    30     -1.126420   6 C  s                17     -1.056827   2 C  py        
+    24      0.832490   5 H  s                45      0.785584  10 C  s         
+    46     -0.746036  10 C  px                7     -0.714944   1 C  px        
+    22     -0.640307   4 H  s                39     -0.562477   9 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 1.001786D+00
+              MO Center=  2.0D-02,  1.2D-01, -1.2D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.279621  10 C  px                9     -1.016454   1 C  pz        
+    52     -0.926289  12 H  s                16     -0.895487   2 C  px        
+    20     -0.825427   3 H  s                50      0.735828  11 H  s         
+    37     -0.721230   8 H  s                 6     -0.695266   1 C  s         
+    18      0.666200   2 C  pz               42     -0.634612  10 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.039935D+00
+              MO Center= -4.0D-01,  1.8D-02, -2.1D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.208428  10 C  px               50      0.983120  11 H  s         
+    20      0.965704   3 H  s                16     -0.813270   2 C  px        
+    32      0.778727   6 C  py                6     -0.712930   1 C  s         
+    17     -0.655208   2 C  py               19     -0.627265   3 H  s         
+    35      0.615365   7 H  s                52     -0.587921  12 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.066521D+00
+              MO Center= -2.7D-01, -3.0D-01,  2.7D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.208576   6 C  py               22      1.081735   4 H  s         
+    35      1.029731   7 H  s                37     -0.840491   8 H  s         
+    21     -0.670950   4 H  s                50     -0.655590  11 H  s         
+    46     -0.642273  10 C  px               31      0.613669   6 C  px        
+    17     -0.584016   2 C  py               28     -0.560156   6 C  py        
+
+ Vector   43  Occ=0.000000D+00  E= 1.080175D+00
+              MO Center= -8.3D-03, -4.6D-01,  1.1D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.911073   8 H  s                46      0.784721  10 C  px        
+    35     -0.743954   7 H  s                20     -0.699093   3 H  s         
+    24      0.636620   5 H  s                31     -0.585548   6 C  px        
+    18     -0.582101   2 C  pz               33      0.560178   6 C  pz        
+    52     -0.540954  12 H  s                21     -0.518933   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.090822D+00
+              MO Center= -8.0D-01, -8.7D-01,  3.8D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.956135   5 H  s                24     -0.817764   5 H  s         
+    32     -0.775737   6 C  py               46      0.628289  10 C  px        
+    21     -0.559434   4 H  s                31     -0.559878   6 C  px        
+    37      0.470339   8 H  s                30     -0.416748   6 C  s         
+    17     -0.361496   2 C  py                8      0.357914   1 C  py        
+
+ Vector   45  Occ=0.000000D+00  E= 1.132235D+00
+              MO Center=  1.0D+00,  7.5D-01, -9.8D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.436521   2 C  py               47      1.315943  10 C  py        
+    52     -1.042326  12 H  s                31     -0.941014   6 C  px        
+    37      0.818311   8 H  s                51      0.819333  12 H  s         
+    35      0.690466   7 H  s                50     -0.684373  11 H  s         
+    32      0.652418   6 C  py               36     -0.568634   8 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.140835D+00
+              MO Center= -4.8D-01, -2.5D-01,  1.7D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.893948   2 C  px               24      0.845034   5 H  s         
+     7      0.816112   1 C  px               22      0.720528   4 H  s         
+    17      0.709892   2 C  py                9     -0.650218   1 C  pz        
+    35     -0.610395   7 H  s                32     -0.560043   6 C  py        
+    47      0.552960  10 C  py               31      0.527476   6 C  px        
+
+ Vector   47  Occ=0.000000D+00  E= 1.217203D+00
+              MO Center=  1.1D-01,  3.2D-01, -1.4D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.590857   2 C  px               17     -1.902563   2 C  py        
+    30     -1.824874   6 C  s                46     -1.461780  10 C  px        
+    31      1.307316   6 C  px               45      1.019191  10 C  s         
+    18      0.750288   2 C  pz               49     -0.661508  11 H  s         
+     6      0.653640   1 C  s                34      0.574613   7 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.476291D+00
+              MO Center=  3.1D-01, -4.1D-01, -1.2D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.679075   2 C  px               17      2.302150   2 C  py        
+    45     -1.753209  10 C  s                32     -1.631077   6 C  py        
+     6      1.336102   1 C  s                31     -0.941961   6 C  px        
+    46     -0.883874  10 C  px               33      0.850816   6 C  pz        
+     7      0.830055   1 C  px               30     -0.833180   6 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.515078D+00
+              MO Center=  6.0D-01, -2.4D-01,  1.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.438367   6 C  s                 6      1.608818   1 C  s         
+    26     -1.308990   6 C  s                18     -1.030964   2 C  pz        
+    17      0.933426   2 C  py               41     -0.856402  10 C  s         
+    35     -0.765010   7 H  s                45      0.665757  10 C  s         
+     2     -0.646305   1 C  s                33      0.504955   6 C  pz        
+
+ Vector   50  Occ=0.000000D+00  E= 1.658530D+00
+              MO Center=  5.1D-01,  6.7D-01, -5.4D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      3.658707  10 C  s                30     -2.481467   6 C  s         
+    17     -1.614506   2 C  py               41     -1.605313  10 C  s         
+    26      1.074643   6 C  s                16      0.875353   2 C  px        
+    15     -0.723776   2 C  s                47     -0.648657  10 C  py        
+    52     -0.587342  12 H  s                31      0.578334   6 C  px        
+
+ Vector   51  Occ=0.000000D+00  E= 1.874328D+00
+              MO Center= -3.6D-01, -3.6D-01,  5.8D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.120195   1 C  s                30     -2.680786   6 C  s         
+    16      2.585988   2 C  px               45     -2.460315  10 C  s         
+    15      2.076938   2 C  s                 2     -1.592031   1 C  s         
+    17      1.421434   2 C  py               32     -1.118322   6 C  py        
+    26      0.790932   6 C  s                47      0.731481  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.122443D+00
+              MO Center= -1.5D-01, -2.7D-01, -1.2D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.232319   2 C  s                 6     -3.030361   1 C  s         
+    30     -2.082270   6 C  s                11     -1.870951   2 C  s         
+    45     -1.167753  10 C  s                 2      1.112860   1 C  s         
+     7     -0.668917   1 C  px               32     -0.633125   6 C  py        
+    38     -0.560943   9 H  s                31      0.518470   6 C  px        
 
 
  center of mass
  --------------
- x =   0.11098786 y =  -0.12983835 z =   0.04194298
+ x =   0.11099107 y =  -0.12984421 z =   0.04192258
 
  moments of inertia (a.u.)
  ------------------
-         195.196608709767         -15.610973460727          -6.525202179562
-         -15.610973460727         225.638515375515          48.450863078147
-          -6.525202179562          48.450863078147         361.914240118545
+         195.195674370729         -15.611306915930          -6.526534810168
+         -15.611306915930         225.638708563614          48.451988282506
+          -6.526534810168          48.451988282506         361.911776895245
 
      Multipole analysis of the density
      ---------------------------------
@@ -41406,19 +66769,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.368225     -1.576309     -1.576309      2.784393
-     1   0 1 0     -0.090079      2.184536      2.184536     -4.459151
-     1   0 0 1     -0.067704     -0.560233     -0.560233      1.052761
+     1   1 0 0     -0.367889     -1.576182     -1.576182      2.784475
+     1   0 1 0     -0.090662      2.184319      2.184319     -4.459300
+     1   0 0 1     -0.067614     -0.559927     -0.559927      1.052241
 
-     2   2 0 0    -19.757484    -73.521951    -73.521951    127.286418
-     2   1 1 0      0.940608     -5.030224     -5.030224     11.001056
-     2   1 0 1     -0.501003     -1.955722     -1.955722      3.410440
-     2   0 2 0    -20.486518    -63.634385    -63.634385    106.782252
-     2   0 1 1      0.401250     14.951032     14.951032    -29.500814
-     2   0 0 2    -20.770196    -21.853713    -21.853713     22.937229
+     2   2 0 0    -19.756746    -73.521375    -73.521375    127.286003
+     2   1 1 0      0.940052     -5.030575     -5.030575     11.001203
+     2   1 0 1     -0.501014     -1.956028     -1.956028      3.411042
+     2   0 2 0    -20.487068    -63.634215    -63.634215    106.781363
+     2   0 1 1      0.401810     14.951457     14.951457    -29.501103
+     2   0 0 2    -20.770246    -21.853823    -21.853823     22.937400
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -41439,28 +66863,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.342633  -1.422531   0.303509   -0.000258   0.001349  -0.003206
-   2 C       0.215469  -0.120132   0.097450   -0.010039   0.023144  -0.005160
-   3 H      -2.863755  -2.219443  -1.522715    0.002488   0.001361   0.002598
-   4 H      -3.835461  -0.117891   0.859609    0.000453  -0.003779  -0.001857
-   5 H      -2.260944  -2.956180   1.664781   -0.000656   0.003686  -0.003506
-   6 C       2.431965  -1.373853   0.602029   -0.008114   0.004068  -0.020767
-   7 H       2.438343  -2.954264   1.855236   -0.001226   0.018216   0.005301
-   8 H       4.166177  -0.304522   0.411044   -0.003993   0.002002  -0.002019
-   9 H       0.862132  -0.125200  -2.523283    0.021427  -0.046517  -0.018118
-  10 C       0.269038   2.448683  -0.786219   -0.005099  -0.006400   0.028615
-  11 H      -1.276851   3.686360  -0.227357    0.006298   0.003871   0.018647
-  12 H       2.111722   3.338985  -0.765165   -0.001280  -0.001000  -0.000529
+   1 C      -2.342624  -1.422535   0.303490   -0.000256   0.001349  -0.003206
+   2 C       0.215486  -0.120169   0.097391   -0.010037   0.023138  -0.005161
+   3 H      -2.863766  -2.219443  -1.522721    0.002491   0.001361   0.002599
+   4 H      -3.835449  -0.117879   0.859613    0.000450  -0.003779  -0.001856
+   5 H      -2.260936  -2.956173   1.664775   -0.000656   0.003685  -0.003505
+   6 C       2.431966  -1.373825   0.602058   -0.008115   0.004065  -0.020771
+   7 H       2.438333  -2.954252   1.855216   -0.001228   0.018219   0.005305
+   8 H       4.166165  -0.304516   0.411043   -0.003995   0.002000  -0.002018
+   9 H       0.862123  -0.125214  -2.523219    0.021424  -0.046510  -0.018116
+  10 C       0.269026   2.448666  -0.786275   -0.005098  -0.006403   0.028616
+  11 H      -1.276850   3.686370  -0.227295    0.006296   0.003872   0.018643
+  12 H       2.111729   3.338983  -0.765158   -0.001277  -0.001000  -0.000529
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     6
- neb: final energy  -156.20119310666840     
+ neb: final energy  -156.20119490773274     
  neb: running bead                     7
 
                                  NWChem DFT Module
@@ -41470,6 +66894,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -41486,9 +66920,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -41517,7 +66951,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -41529,329 +66963,582 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    283.3
-   Time prior to 1st pass:    283.3
+   Time after variat. SCF:     49.5
+   Time prior to 1st pass:     49.5
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215556
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.953D+05 #integrals = 8.907D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1149543
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
- Grid integrated density:      32.000032399368
+ Grid integrated density:      32.000032404762
  Requested integration accuracy:   0.10E-05
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2670443630 -2.77D+02  7.13D-04  7.55D-04   284.1
- Grid integrated density:      32.000032412025
+ d= 0,ls=0.0,diis     1   -156.2670433658 -2.77D+02  7.13D-04  7.55D-04    49.6
+ Grid integrated density:      32.000032417489
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     2   -156.2672134957 -1.69D-04  1.75D-04  2.28D-05   284.4
- Grid integrated density:      32.000032409629
+ d= 0,ls=0.0,diis     2   -156.2672125104 -1.69D-04  1.76D-04  2.32D-05    49.6
+ Grid integrated density:      32.000032415173
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     3   -156.2672141395 -6.44D-07  8.35D-05  2.58D-05   284.7
- Grid integrated density:      32.000032411797
+ d= 0,ls=0.0,diis     3   -156.2672130697 -5.59D-07  8.49D-05  2.68D-05    49.6
+ Grid integrated density:      32.000032417270
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     4   -156.2672173683 -3.23D-06  2.26D-05  6.84D-07   285.0
- Grid integrated density:      32.000032414032
+ d= 0,ls=0.0,diis     4   -156.2672164300 -3.36D-06  2.26D-05  6.71D-07    49.7
+ Grid integrated density:      32.000032419557
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     5   -156.2672174592 -9.09D-08  6.98D-06  1.47D-07   285.3
- Grid integrated density:      32.000032413135
- Requested integration accuracy:   0.10E-05
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2672174770 -1.78D-08  2.50D-06  1.41D-08   285.6
- Grid integrated density:      32.000032413392
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     7   -156.2672174791 -2.07D-09  1.51D-06  1.14D-09   285.9
+ d= 0,ls=0.0,diis     5   -156.2672165183 -8.83D-08  7.08D-06  1.54D-07    49.7
 
 
-         Total DFT energy =     -156.267217479076
-      One electron energy =     -447.707833802653
-           Coulomb energy =      195.081870749763
-    Exchange-Corr. energy =      -24.558597871709
- Nuclear repulsion energy =      120.917343445524
+         Total DFT energy =     -156.267216518319
+      One electron energy =     -447.707958680346
+           Coulomb energy =      195.081922667142
+    Exchange-Corr. energy =      -24.558582447006
+ Nuclear repulsion energy =      120.917401941891
 
- Numeric. integr. density =       32.000032413392
+ Numeric. integr. density =       32.000032419557
 
-     Total iterative time =      2.6s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.008336D+01
+ Vector    1  Occ=2.000000D+00  E=-1.013703D+01
+              MO Center=  1.3D-01, -9.3D-02,  1.2D-01, r^2= 3.7D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.984397   2 C  s                11      0.112540   2 C  s         
+    15     -0.102362   2 C  s                40     -0.057913  10 C  s         
+    30      0.032274   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.013338D+01
+              MO Center=  1.7D-01,  1.2D+00, -5.1D-01, r^2= 3.8D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.984266  10 C  s                41      0.110008  10 C  s         
+    45     -0.082773  10 C  s                10      0.058003   2 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011748D+01
+              MO Center= -1.2D+00, -7.7D-01,  1.7D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.986001   1 C  s                 2      0.112592   1 C  s         
+     6     -0.095056   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.008337D+01
               MO Center=  1.3D+00, -7.1D-01,  4.1D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985487   6 C  s         
+    25      0.985487   6 C  s                26      0.107210   6 C  s         
+    30     -0.082771   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.288966D-01
+ Vector    5  Occ=2.000000D+00  E=-8.288983D-01
               MO Center=  1.2D-01,  3.0D-03, -4.2D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.392608   2 C  s                45      0.230664  10 C  s         
-     6      0.189872   1 C  s                10     -0.169283   2 C  s         
-    11      0.166303   2 C  s                30      0.151404   6 C  s         
+    15      0.392607   2 C  s                45      0.230656  10 C  s         
+     6      0.189874   1 C  s                10     -0.169283   2 C  s         
+    11      0.166302   2 C  s                30      0.151409   6 C  s         
+    40     -0.107519  10 C  s                41      0.107012  10 C  s         
+    26      0.100420   6 C  s                25     -0.091229   6 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.989227D-01
+ Vector    6  Occ=2.000000D+00  E=-6.989241D-01
               MO Center= -7.4D-01, -3.7D-01,  5.7D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.560808   1 C  s                45     -0.280093  10 C  s         
-     1     -0.183923   1 C  s                 2      0.174138   1 C  s         
+     6      0.560813   1 C  s                45     -0.280068  10 C  s         
+     1     -0.183925   1 C  s                 2      0.174140   1 C  s         
+    12     -0.132617   2 C  px               23      0.110232   5 H  s         
+    19      0.105856   3 H  s                21      0.105589   4 H  s         
+    30     -0.105452   6 C  s                40      0.095426  10 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.700209D-01
+ Vector    7  Occ=2.000000D+00  E=-6.700226D-01
               MO Center=  6.3D-01,  1.5D-02,  1.1D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.414963   6 C  s                45     -0.391916  10 C  s         
-    26      0.170536   6 C  s                25     -0.164944   6 C  s         
+    30      0.414958   6 C  s                45     -0.391930  10 C  s         
+    26      0.170534   6 C  s                25     -0.164942   6 C  s         
+    13     -0.148492   2 C  py               12      0.136032   2 C  px        
+    40      0.131102  10 C  s                41     -0.128499  10 C  s         
+    34      0.106105   7 H  s                49     -0.088720  11 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.245571D-01
+ Vector    8  Occ=2.000000D+00  E=-5.245568D-01
               MO Center=  3.0D-01,  2.3D-01,  1.7D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.466281   2 C  s                45     -0.286764  10 C  s         
-    30     -0.265531   6 C  s                43     -0.205237  10 C  py        
-     6     -0.177878   1 C  s         
+    15      0.466281   2 C  s                45     -0.286774  10 C  s         
+    30     -0.265524   6 C  s                43     -0.205229  10 C  py        
+     6     -0.177881   1 C  s                 3      0.135070   1 C  px        
+    27     -0.134234   6 C  px               51     -0.126638  12 H  s         
+    10     -0.114059   2 C  s                49     -0.112171  11 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.704759D-01
+ Vector    9  Occ=2.000000D+00  E=-4.704775D-01
               MO Center= -6.4D-02,  7.3D-02, -1.0D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.160160   1 C  px        
+     3      0.160159   1 C  px               43      0.146993  10 C  py        
+    49      0.146406  11 H  s                42     -0.144659  10 C  px        
+    14      0.140710   2 C  pz               19     -0.124244   3 H  s         
+    12     -0.123020   2 C  px                6     -0.121210   1 C  s         
+    16     -0.119926   2 C  px               15      0.118811   2 C  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.482825D-01
+ Vector   10  Occ=2.000000D+00  E=-4.482827D-01
               MO Center=  2.3D-01, -1.5D-01,  1.6D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.208297   6 C  px                4      0.200656   1 C  py        
-    30      0.194384   6 C  s                42     -0.182250  10 C  px        
-    12     -0.161788   2 C  px        
+    27      0.208291   6 C  px                4      0.200664   1 C  py        
+    30      0.194382   6 C  s                42     -0.182254  10 C  px        
+    12     -0.161804   2 C  px                8      0.139965   1 C  py        
+    51     -0.140536  12 H  s                23     -0.137410   5 H  s         
+    13      0.133315   2 C  py               16     -0.131608   2 C  px        
 
- Vector   11  Occ=2.000000D+00  E=-4.286035D-01
+ Vector   11  Occ=2.000000D+00  E=-4.286065D-01
               MO Center= -3.3D-01, -4.4D-01,  1.0D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.203054   1 C  pz               28      0.201116   6 C  py        
-    21      0.160657   4 H  s                 9      0.158545   1 C  pz        
+     5      0.203039   1 C  pz               28      0.201129   6 C  py        
+    21      0.160656   4 H  s                 9      0.158534   1 C  pz        
+    22      0.136700   4 H  s                32      0.133346   6 C  py        
+     3     -0.130886   1 C  px               34     -0.130362   7 H  s         
+    19     -0.125101   3 H  s                 4      0.123199   1 C  py        
 
- Vector   12  Occ=2.000000D+00  E=-3.884108D-01
+ Vector   12  Occ=2.000000D+00  E=-3.884141D-01
               MO Center= -3.6D-01, -3.6D-01, -5.9D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.263859   1 C  pz                9      0.213264   1 C  pz        
-    19     -0.177689   3 H  s                20     -0.165618   3 H  s         
-    28     -0.159274   6 C  py        
+     5      0.263874   1 C  pz                9      0.213275   1 C  pz        
+    19     -0.177696   3 H  s                20     -0.165625   3 H  s         
+    28     -0.159263   6 C  py               43     -0.147774  10 C  py        
+    23      0.136196   5 H  s                47     -0.133482  10 C  py        
+    24      0.132693   5 H  s                12     -0.126838   2 C  px        
 
- Vector   13  Occ=2.000000D+00  E=-3.726529D-01
+ Vector   13  Occ=2.000000D+00  E=-3.726539D-01
               MO Center= -1.9D-01, -2.7D-01,  2.3D-01, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.235469   1 C  py                8      0.191264   1 C  py        
-    42      0.180169  10 C  px               27     -0.174250   6 C  px        
-    23     -0.170748   5 H  s                21      0.166339   4 H  s         
-    22      0.159516   4 H  s                24     -0.156189   5 H  s         
+     4      0.235450   1 C  py                8      0.191251   1 C  py        
+    42      0.180149  10 C  px               27     -0.174275   6 C  px        
+    23     -0.170734   5 H  s                21      0.166349   4 H  s         
+    22      0.159527   4 H  s                24     -0.156172   5 H  s         
+    36     -0.147132   8 H  s                37     -0.141728   8 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.520091D-01
+ Vector   14  Occ=2.000000D+00  E=-3.520101D-01
               MO Center=  1.3D-01,  1.1D-01,  1.0D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.247182   2 C  px                3      0.241706   1 C  px        
-    42      0.196712  10 C  px                7      0.189012   1 C  px        
-    52      0.188579  12 H  s                27      0.177221   6 C  px        
-    51      0.162954  12 H  s                16     -0.159734   2 C  px        
-    37      0.157636   8 H  s                46      0.156212  10 C  px        
+    12     -0.247176   2 C  px                3      0.241692   1 C  px        
+    42      0.196743  10 C  px                7      0.188999   1 C  px        
+    52      0.188598  12 H  s                27      0.177199   6 C  px        
+    51      0.162974  12 H  s                16     -0.159730   2 C  px        
+    37      0.157613   8 H  s                46      0.156239  10 C  px        
 
- Vector   15  Occ=2.000000D+00  E=-3.283422D-01
+ Vector   15  Occ=2.000000D+00  E=-3.283404D-01
               MO Center=  1.4D-01,  1.9D-01, -1.6D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.269751   2 C  py               44      0.223905  10 C  pz        
-    17      0.202269   2 C  py               39     -0.191951   9 H  s         
-    48      0.191173  10 C  pz               29      0.174620   6 C  pz        
-    43     -0.160847  10 C  py               33      0.150298   6 C  pz        
+    13      0.269759   2 C  py               44      0.223896  10 C  pz        
+    17      0.202276   2 C  py               39     -0.191960   9 H  s         
+    48      0.191164  10 C  pz               29      0.174623   6 C  pz        
+    43     -0.160863  10 C  py               33      0.150302   6 C  pz        
+    50     -0.146016  11 H  s                35      0.127025   7 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.016267D-01
+ Vector   16  Occ=2.000000D+00  E=-2.016297D-01
               MO Center=  6.8D-01, -1.4D-01, -4.8D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.334525   6 C  pz               18      0.304671   2 C  pz        
-    29      0.285705   6 C  pz               48     -0.264722  10 C  pz        
-    14      0.252413   2 C  pz               44     -0.229868  10 C  pz        
-    39      0.222414   9 H  s                32      0.219624   6 C  py        
-    28      0.197125   6 C  py        
+    33      0.334524   6 C  pz               18      0.304668   2 C  pz        
+    29      0.285706   6 C  pz               48     -0.264717  10 C  pz        
+    14      0.252411   2 C  pz               44     -0.229865  10 C  pz        
+    39      0.222423   9 H  s                32      0.219628   6 C  py        
+    28      0.197131   6 C  py               45      0.114279  10 C  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.155522D-02
+ Vector   17  Occ=0.000000D+00  E= 3.155291D-02
               MO Center=  1.7D-01,  2.2D-01, -9.2D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.083679   9 H  s                45     -0.601478  10 C  s         
-    48      0.427196  10 C  pz               18      0.420919   2 C  pz        
-    20      0.409052   3 H  s                 6     -0.292769   1 C  s         
-    50      0.245003  11 H  s                33     -0.221579   6 C  pz        
-    14      0.218761   2 C  pz               15     -0.199452   2 C  s         
+    39      1.083913   9 H  s                45     -0.601966  10 C  s         
+    48      0.427486  10 C  pz               18      0.420500   2 C  pz        
+    20      0.408859   3 H  s                 6     -0.292764   1 C  s         
+    50      0.245269  11 H  s                33     -0.221198   6 C  pz        
+    14      0.218526   2 C  pz               15     -0.199490   2 C  s         
 
- Vector   18  Occ=0.000000D+00  E= 3.730767D-02
-              MO Center=  4.1D-01, -9.7D-03, -5.6D-02, r^2= 3.1D+00
+ Vector   18  Occ=0.000000D+00  E= 3.730419D-02
+              MO Center=  4.1D-01, -1.0D-02, -5.6D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.603801  10 C  s                18      0.523333   2 C  pz        
-    33     -0.467605   6 C  pz               50     -0.359197  11 H  s         
-    48     -0.348665  10 C  pz               30      0.292807   6 C  s         
-    14      0.291098   2 C  pz               32     -0.276594   6 C  py        
-    39     -0.270869   9 H  s                29     -0.254933   6 C  pz        
+    45      0.603319  10 C  s                18      0.523687   2 C  pz        
+    33     -0.467798   6 C  pz               50     -0.358979  11 H  s         
+    48     -0.348315  10 C  pz               30      0.292753   6 C  s         
+    14      0.291276   2 C  pz               32     -0.276674   6 C  py        
+    39     -0.269982   9 H  s                29     -0.254991   6 C  pz        
 
- Vector   19  Occ=0.000000D+00  E= 1.333054D-01
-              MO Center=  1.1D-03, -1.5D-01,  2.0D-01, r^2= 6.2D+00
+ Vector   19  Occ=0.000000D+00  E= 1.333057D-01
+              MO Center=  1.0D-03, -1.5D-01,  2.0D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.400126   1 C  s                24     -0.908625   5 H  s         
-    52     -0.874516  12 H  s                37     -0.694463   8 H  s         
-    22     -0.662697   4 H  s                30      0.606844   6 C  s         
-    45      0.588012  10 C  s                47      0.485235  10 C  py        
-    20     -0.478459   3 H  s                31      0.477478   6 C  px        
+     6      1.400153   1 C  s                24     -0.908617   5 H  s         
+    52     -0.874509  12 H  s                37     -0.694475   8 H  s         
+    22     -0.662728   4 H  s                30      0.606851   6 C  s         
+    45      0.587981  10 C  s                47      0.485224  10 C  py        
+    20     -0.478481   3 H  s                31      0.477476   6 C  px        
 
- Vector   20  Occ=0.000000D+00  E= 1.618472D-01
+ Vector   20  Occ=0.000000D+00  E= 1.618474D-01
               MO Center= -4.3D-01,  8.5D-01, -7.3D-02, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.181806  11 H  s                22      0.902068   4 H  s         
-    46      0.881528  10 C  px               52     -0.795424  12 H  s         
-     7      0.665408   1 C  px               39     -0.442805   9 H  s         
-    47     -0.393417  10 C  py               48     -0.385800  10 C  pz        
-    24     -0.329464   5 H  s                37     -0.328541   8 H  s         
+    50      1.181674  11 H  s                22      0.902317   4 H  s         
+    46      0.881483  10 C  px               52     -0.795433  12 H  s         
+     7      0.665444   1 C  px               39     -0.442791   9 H  s         
+    47     -0.393420  10 C  py               48     -0.385747  10 C  pz        
+    24     -0.329589   5 H  s                37     -0.328444   8 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.701116D-01
+ Vector   21  Occ=0.000000D+00  E= 1.701119D-01
               MO Center= -1.1D-01, -7.4D-01,  5.3D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.023394   5 H  s                 8      0.938572   1 C  py        
-    35      0.904292   7 H  s                22     -0.826066   4 H  s         
-    37     -0.792769   8 H  s                32      0.619754   6 C  py        
-    33     -0.385564   6 C  pz               47      0.269444  10 C  py        
-    31      0.260168   6 C  px                4      0.256385   1 C  py        
+    24      1.023365   5 H  s                 8      0.938521   1 C  py        
+    35      0.904345   7 H  s                22     -0.825873   4 H  s         
+    37     -0.792817   8 H  s                32      0.619774   6 C  py        
+    33     -0.385586   6 C  pz               47      0.269357  10 C  py        
+    31      0.260195   6 C  px                4      0.256374   1 C  py        
 
- Vector   22  Occ=0.000000D+00  E= 1.805588D-01
+ Vector   22  Occ=0.000000D+00  E= 1.805572D-01
               MO Center= -6.5D-01,  1.2D-01, -2.1D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.699085   1 C  s                20     -1.098259   3 H  s         
-    45     -1.057423  10 C  s                50      0.935119  11 H  s         
-    22     -0.713959   4 H  s                52      0.668051  12 H  s         
-    47     -0.528466  10 C  py               24     -0.488217   5 H  s         
-    37      0.429771   8 H  s                30     -0.422965   6 C  s         
+     6      1.699061   1 C  s                20     -1.098316   3 H  s         
+    45     -1.057338  10 C  s                50      0.935199  11 H  s         
+    22     -0.713801   4 H  s                52      0.667941  12 H  s         
+    47     -0.528521  10 C  py               24     -0.488185   5 H  s         
+    37      0.429800   8 H  s                30     -0.423009   6 C  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.021325D-01
+ Vector   23  Occ=0.000000D+00  E= 2.021342D-01
               MO Center=  7.8D-01,  1.4D-01,  1.0D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -1.461291  10 C  s                30      1.439584   6 C  s         
-    37     -0.940108   8 H  s                35     -0.932789   7 H  s         
-    52      0.930646  12 H  s                50      0.681988  11 H  s         
-    20      0.648516   3 H  s                15      0.592826   2 C  s         
-     9      0.476747   1 C  pz                6     -0.427506   1 C  s         
+    45     -1.461372  10 C  s                30      1.439300   6 C  s         
+    37     -0.939956   8 H  s                35     -0.932618   7 H  s         
+    52      0.930669  12 H  s                50      0.682086  11 H  s         
+    20      0.648753   3 H  s                15      0.592946   2 C  s         
+     9      0.477001   1 C  pz                6     -0.427375   1 C  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.092070D-01
+ Vector   24  Occ=0.000000D+00  E= 2.092069D-01
               MO Center= -7.0D-01, -8.5D-01,  4.3D-02, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.281104   3 H  s                 9      1.170176   1 C  pz        
-    30     -1.150108   6 C  s                22     -0.835663   4 H  s         
-    24     -0.814246   5 H  s                35      0.617598   7 H  s         
-    37      0.598486   8 H  s                15      0.437880   2 C  s         
-    18     -0.328756   2 C  pz                5      0.306369   1 C  pz        
+    20      1.280898   3 H  s                 9      1.170035   1 C  pz        
+    30     -1.150490   6 C  s                22     -0.835658   4 H  s         
+    24     -0.814207   5 H  s                35      0.617797   7 H  s         
+    37      0.598764   8 H  s                15      0.437750   2 C  s         
+    18     -0.328674   2 C  pz                5      0.306332   1 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.423968D-01
+ Vector   25  Occ=0.000000D+00  E= 2.423978D-01
               MO Center=  2.3D-01, -2.4D-01,  3.7D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.048053   7 H  s                24     -0.947515   5 H  s         
-    52      0.859194  12 H  s                46     -0.809231  10 C  px        
-    50     -0.750836  11 H  s                22      0.746327   4 H  s         
-    37     -0.743555   8 H  s                 7      0.621787   1 C  px        
-     8     -0.620340   1 C  py               32      0.617537   6 C  py        
+    35      1.048086   7 H  s                24     -0.947556   5 H  s         
+    52      0.859193  12 H  s                46     -0.809245  10 C  px        
+    50     -0.750838  11 H  s                22      0.746251   4 H  s         
+    37     -0.743534   8 H  s                 7      0.621820   1 C  px        
+     8     -0.620288   1 C  py               32      0.617543   6 C  py        
 
- Vector   26  Occ=0.000000D+00  E= 2.581798D-01
+ Vector   26  Occ=0.000000D+00  E= 2.581799D-01
               MO Center= -4.0D-01, -1.8D-01,  9.7D-02, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.900261   2 C  s                 6     -1.219742   1 C  s         
-     7     -1.039787   1 C  px               45     -0.872935  10 C  s         
-    47      0.870017  10 C  py               30     -0.761975   6 C  s         
-    16     -0.742143   2 C  px                8     -0.678075   1 C  py        
-    35      0.524943   7 H  s                31      0.483056   6 C  px        
+    15      2.900251   2 C  s                 6     -1.219686   1 C  s         
+     7     -1.039751   1 C  px               45     -0.872981  10 C  s         
+    47      0.870031  10 C  py               30     -0.762025   6 C  s         
+    16     -0.742117   2 C  px                8     -0.678087   1 C  py        
+    35      0.525014   7 H  s                31      0.483051   6 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.509826D-01
+ Vector   27  Occ=0.000000D+00  E= 3.509841D-01
               MO Center=  3.7D-01,  1.2D-01, -1.4D-02, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.815071   2 C  py               45     -1.575377  10 C  s         
-    16      1.520662   2 C  px               47      1.482802  10 C  py        
-    32     -1.338330   6 C  py                7      1.168382   1 C  px        
-    37      1.109872   8 H  s                 6      1.054153   1 C  s         
-    15      1.025693   2 C  s                35     -1.002897   7 H  s         
+    17      1.815074   2 C  py               45     -1.575319  10 C  s         
+    16      1.520644   2 C  px               47      1.482768  10 C  py        
+    32     -1.338351   6 C  py                7      1.168404   1 C  px        
+    37      1.109908   8 H  s                 6      1.054162   1 C  s         
+    15      1.025584   2 C  s                35     -1.002959   7 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.210090D-01
+ Vector   28  Occ=0.000000D+00  E= 4.210121D-01
               MO Center=  1.0D+00, -5.2D-01,  3.0D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.827795   6 C  s                16     -2.499091   2 C  px        
-    31     -2.431139   6 C  px               15     -2.074796   2 C  s         
-    17      1.611169   2 C  py               32      1.097535   6 C  py        
-     8     -0.843234   1 C  py               46      0.829883  10 C  px        
-    18     -0.783929   2 C  pz               52     -0.706722  12 H  s         
+    30      2.827814   6 C  s                16     -2.499120   2 C  px        
+    31     -2.431156   6 C  px               15     -2.074837   2 C  s         
+    17      1.611118   2 C  py               32      1.097533   6 C  py        
+     8     -0.843243   1 C  py               46      0.829874  10 C  px        
+    18     -0.783967   2 C  pz               52     -0.706712  12 H  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.474631D-01
+ Vector   29  Occ=0.000000D+00  E= 6.474641D-01
               MO Center= -4.9D-01,  6.8D-02, -1.1D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.568629   1 C  py               46     -0.478300  10 C  px        
-     4     -0.457752   1 C  py               47     -0.420934  10 C  py        
-    42      0.415200  10 C  px               23      0.374360   5 H  s         
-     9     -0.360639   1 C  pz               27     -0.328326   6 C  px        
-    43      0.328286  10 C  py               21     -0.303695   4 H  s         
+     8      0.568616   1 C  py               46     -0.478283  10 C  px        
+     4     -0.457752   1 C  py               47     -0.420910  10 C  py        
+    42      0.415208  10 C  px               23      0.374357   5 H  s         
+     9     -0.360659   1 C  pz               27     -0.328329   6 C  px        
+    43      0.328273  10 C  py               21     -0.303693   4 H  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.758514D-01
+              MO Center= -4.5D-01, -5.3D-01,  3.4D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.967051   1 C  px                3     -0.683785   1 C  px        
+    16      0.600089   2 C  px               46     -0.502569  10 C  px        
+    32     -0.471711   6 C  py               15     -0.394591   2 C  s         
+     6      0.387988   1 C  s                 9     -0.377146   1 C  pz        
+    31     -0.347886   6 C  px               39      0.300083   9 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.204631D-01
+              MO Center= -1.6D-01, -8.0D-02,  1.3D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.654959   1 C  py                7      0.577257   1 C  px        
+    16      0.560088   2 C  px               15     -0.548523   2 C  s         
+    48      0.478843  10 C  pz               47     -0.456583  10 C  py        
+    44     -0.454249  10 C  pz                9      0.423807   1 C  pz        
+    14     -0.397225   2 C  pz                3     -0.372119   1 C  px        
+
+ Vector   32  Occ=0.000000D+00  E= 7.380123D-01
+              MO Center= -4.8D-02,  2.7D-01, -1.3D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.755734  10 C  py                9      0.650561   1 C  pz        
+    44      0.498675  10 C  pz               48     -0.452677  10 C  pz        
+    16     -0.424991   2 C  px               43     -0.417577  10 C  py        
+     5     -0.361410   1 C  pz               17      0.357770   2 C  py        
+    29     -0.356722   6 C  pz               14     -0.341240   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.863499D-01
+              MO Center=  7.4D-01, -8.6D-02, -4.2D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.139886   2 C  pz               33     -0.831435   6 C  pz        
+    39      0.781479   9 H  s                38     -0.633212   9 H  s         
+    29      0.578592   6 C  pz                9     -0.495087   1 C  pz        
+    14     -0.481411   2 C  pz               31      0.414786   6 C  px        
+    45      0.329951  10 C  s                36     -0.289648   8 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 7.941460D-01
+              MO Center=  3.3D-01, -3.3D-01,  2.5D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.877970   1 C  pz               16     -0.639317   2 C  px        
+    29      0.558274   6 C  pz               28      0.511000   6 C  py        
+    32     -0.511126   6 C  py               30      0.483116   6 C  s         
+    33     -0.467151   6 C  pz                5     -0.381135   1 C  pz        
+    18     -0.367069   2 C  pz               19      0.359874   3 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.025129D-01
+              MO Center=  3.2D-01,  8.3D-01, -1.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.002485  10 C  py               48      0.996446  10 C  pz        
+    44     -0.765164  10 C  pz               30      0.710879   6 C  s         
+    16     -0.655712   2 C  px               39      0.622269   9 H  s         
+    17      0.513323   2 C  py                8     -0.498600   1 C  py        
+    18     -0.431447   2 C  pz               43     -0.409644  10 C  py        
+
+ Vector   36  Occ=0.000000D+00  E= 8.536993D-01
+              MO Center=  2.0D-01, -2.7D-01,  2.9D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.091534   2 C  py               47      0.883854  10 C  py        
+    18     -0.790589   2 C  pz                7      0.622984   1 C  px        
+    13     -0.598178   2 C  py               34      0.513378   7 H  s         
+    45     -0.458746  10 C  s                14      0.433525   2 C  pz        
+     8      0.388627   1 C  py               16      0.383099   2 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.669519D-01
+              MO Center=  6.2D-01, -3.7D-01,  2.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.821894   2 C  px                7      0.703086   1 C  px        
+    12     -0.687747   2 C  px               36     -0.581849   8 H  s         
+    31      0.536904   6 C  px               27     -0.422295   6 C  px        
+    34     -0.370021   7 H  s                17      0.357616   2 C  py        
+    39     -0.355292   9 H  s                48     -0.351706  10 C  pz        
+
+ Vector   38  Occ=0.000000D+00  E= 9.100062D-01
+              MO Center= -3.8D-01, -7.5D-02, -1.5D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.576686   2 C  py                8     -1.308943   1 C  py        
+    30      0.893559   6 C  s                16     -0.757668   2 C  px        
+    22      0.724182   4 H  s                45     -0.682249  10 C  s         
+    50      0.678555  11 H  s                48     -0.659665  10 C  pz        
+     7      0.650129   1 C  px               39     -0.608680   9 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.723339D-01
+              MO Center=  4.1D-01,  4.4D-01, -3.3D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.484290   2 C  px               46     -1.313038  10 C  px        
+    52      0.960440  12 H  s                30     -0.848038   6 C  s         
+     6      0.843277   1 C  s                32     -0.698070   6 C  py        
+    37      0.651691   8 H  s                39     -0.610270   9 H  s         
+    50     -0.570171  11 H  s                42      0.561835  10 C  px        
+
+ Vector   40  Occ=0.000000D+00  E= 9.913430D-01
+              MO Center= -5.7D-01, -3.5D-01, -1.4D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.167214   1 C  pz               24     -0.898855   5 H  s         
+    17      0.892716   2 C  py                8     -0.846251   1 C  py        
+    20      0.831844   3 H  s                46     -0.790940  10 C  px        
+    45     -0.747934  10 C  s                 7      0.672747   1 C  px        
+     5     -0.621797   1 C  pz               18     -0.602748   2 C  pz        
+
+ Vector   41  Occ=0.000000D+00  E= 1.020672D+00
+              MO Center= -2.4D-01,  4.4D-01, -1.4D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.018794  11 H  s                46      0.906211  10 C  px        
+    32      0.684584   6 C  py               49     -0.685527  11 H  s         
+    18     -0.668834   2 C  pz               17     -0.606276   2 C  py        
+    16     -0.586718   2 C  px               20      0.542102   3 H  s         
+     6     -0.508500   1 C  s                52     -0.492302  12 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.060250D+00
+              MO Center= -5.1D-01, -4.4D-01,  1.6D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.126398   4 H  s                32      1.093243   6 C  py        
+    35      0.916389   7 H  s                37     -0.817670   8 H  s         
+    20     -0.765077   3 H  s                 8     -0.702823   1 C  py        
+    21     -0.627576   4 H  s                46     -0.615050  10 C  px        
+    50     -0.599101  11 H  s                31      0.555143   6 C  px        
+
+ Vector   43  Occ=0.000000D+00  E= 1.076415D+00
+              MO Center=  4.1D-01, -5.7D-01,  1.3D-02, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      1.115096   8 H  s                35     -0.907355   7 H  s         
+    20     -0.863853   3 H  s                32     -0.734300   6 C  py        
+    31     -0.702514   6 C  px               33      0.616389   6 C  pz        
+    19      0.588884   3 H  s                36     -0.508257   8 H  s         
+    39      0.506944   9 H  s                52     -0.504680  12 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.091613D+00
+              MO Center= -8.1D-01, -7.0D-01,  3.1D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.918330   5 H  s                24     -0.750356   5 H  s         
+    46      0.717796  10 C  px               32     -0.673636   6 C  py        
+    21     -0.588484   4 H  s                31     -0.527641   6 C  px        
+    22      0.447771   4 H  s                17     -0.436978   2 C  py        
+    37      0.404401   8 H  s                45      0.386398  10 C  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.129817D+00
+              MO Center= -7.5D-01,  2.3D-01, -1.1D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.244461   2 C  py               47      1.005065  10 C  py        
+    24      0.903113   5 H  s                52     -0.777975  12 H  s         
+    46      0.744833  10 C  px               50     -0.713887  11 H  s         
+    49      0.683324  11 H  s                30      0.642845   6 C  s         
+     9     -0.583860   1 C  pz                6     -0.577889   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.138957D+00
+              MO Center=  7.8D-01,  5.0D-02,  1.3D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.028502   6 C  px               35     -0.958173   7 H  s         
+    17     -0.885130   2 C  py               47     -0.872639  10 C  py        
+    52      0.787106  12 H  s                37     -0.768846   8 H  s         
+    51     -0.720487  12 H  s                32     -0.641049   6 C  py        
+    24      0.625556   5 H  s                33      0.527589   6 C  pz        
+
+ Vector   47  Occ=0.000000D+00  E= 1.183342D+00
+              MO Center=  2.2D-01,  3.1D-01, -6.8D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      3.050064   2 C  px               30     -1.840054   6 C  s         
+    31      1.141957   6 C  px               46     -0.935932  10 C  px        
+    15      0.901524   2 C  s                 6      0.895321   1 C  s         
+    17     -0.842420   2 C  py               18      0.718473   2 C  pz        
+    45      0.711095  10 C  s                12     -0.686502   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.468444D+00
+              MO Center=  3.8D-01, -4.7D-01,  1.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.074669   2 C  px               17      1.771789   2 C  py        
+    30     -1.719403   6 C  s                45     -1.709797  10 C  s         
+    32     -1.421597   6 C  py               31     -0.857124   6 C  px        
+    26      0.832524   6 C  s                37      0.816597   8 H  s         
+     7      0.789701   1 C  px               11      0.732775   2 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.505762D+00
+              MO Center=  8.2D-01, -5.6D-01,  3.0D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.524228   2 C  py               30      2.418309   6 C  s         
+     6      1.571395   1 C  s                45     -1.459539  10 C  s         
+    18     -1.417859   2 C  pz               32     -1.362411   6 C  py        
+    26     -1.179604   6 C  s                31     -1.146285   6 C  px        
+    35     -1.030593   7 H  s                33      0.923747   6 C  pz        
+
+ Vector   50  Occ=0.000000D+00  E= 1.724701D+00
+              MO Center=  2.0D-01,  7.0D-01, -1.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      3.611614  10 C  s                15     -1.976257   2 C  s         
+     6      1.830583   1 C  s                41     -1.696366  10 C  s         
+    30     -0.986061   6 C  s                17     -0.861090   2 C  py        
+     2     -0.712756   1 C  s                16      0.712359   2 C  px        
+    52     -0.677437  12 H  s                47     -0.630515  10 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.842425D+00
+              MO Center=  1.3D-01, -2.6D-01,  1.2D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      3.427341   2 C  s                30     -3.414725   6 C  s         
+     6      2.720542   1 C  s                45     -2.252418  10 C  s         
+    16      2.227344   2 C  px               11     -1.219167   2 C  s         
+     2     -1.147808   1 C  s                32     -1.134033   6 C  py        
+    26      1.017966   6 C  s                17      0.914533   2 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.073359D+00
+              MO Center= -4.4D-01, -3.0D-01, -7.7D-02, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.066486   1 C  s                15     -3.735666   2 C  s         
+    30      1.642879   6 C  s                 2     -1.462995   1 C  s         
+    11      1.365880   2 C  s                17      1.185133   2 C  py        
+    45     -1.032746  10 C  s                 7      0.856571   1 C  px        
+    41      0.766744  10 C  s                16      0.639403   2 C  px        
 
 
  center of mass
  --------------
- x =   0.12695362 y =  -0.17415113 z =   0.07037557
+ x =   0.12695757 y =  -0.17415328 z =   0.07037290
 
  moments of inertia (a.u.)
  ------------------
-         194.515648231354         -18.769989178986         -10.779792118086
-         -18.769989178986         231.972341872507          57.519738835565
-         -10.779792118086          57.519738835565         349.828954990283
+         194.515876355102         -18.769847139437         -10.780997262041
+         -18.769847139437         231.972447188401          57.519961208644
+         -10.780997262041          57.519961208644         349.828427485123
 
      Multipole analysis of the density
      ---------------------------------
@@ -41860,19 +67547,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.262632     -1.727085     -1.727085      3.191538
-     1   0 1 0      0.061582      2.825380      2.825380     -5.589177
-     1   0 0 1     -0.029914     -0.903869     -0.903869      1.777825
+     1   1 0 0     -0.262682     -1.727160     -1.727160      3.191639
+     1   0 1 0      0.061658      2.825445      2.825445     -5.589232
+     1   0 0 1     -0.029822     -0.903789     -0.903789      1.777757
 
-     2   2 0 0    -19.521387    -72.651592    -72.651592    125.781797
-     2   1 1 0      0.660949     -6.022626     -6.022626     12.706201
-     2   1 0 1     -0.338412     -3.229230     -3.229230      6.120049
-     2   0 2 0    -19.637926    -60.905925    -60.905925    102.173924
-     2   0 1 1      0.244023     17.821437     17.821437    -35.398851
-     2   0 0 2    -21.171893    -24.713545    -24.713545     28.255198
+     2   2 0 0    -19.521433    -72.651497    -72.651497    125.781560
+     2   1 1 0      0.660938     -6.022586     -6.022586     12.706109
+     2   1 0 1     -0.338404     -3.229530     -3.229530      6.120657
+     2   0 2 0    -19.637651    -60.905721    -60.905721    102.173790
+     2   0 1 1      0.243972     17.821403     17.821403    -35.398834
+     2   0 0 2    -21.172058    -24.713708    -24.713708     28.255358
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -41893,28 +67641,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.319578  -1.455257   0.325224   -0.001299   0.001232  -0.006843
-   2 C       0.242354  -0.184385   0.239893   -0.007442   0.019827  -0.040605
-   3 H      -2.868417  -2.185465  -1.531798   -0.001317  -0.000794   0.002560
-   4 H      -3.801140  -0.154081   0.925902    0.001442  -0.002803  -0.002265
-   5 H      -2.246249  -3.032512   1.630091    0.002065   0.006130  -0.003923
-   6 C       2.418241  -1.347167   0.769483   -0.001717  -0.001795  -0.025246
-   7 H       2.430239  -2.988385   1.937198   -0.003821   0.019149   0.003233
-   8 H       4.175059  -0.318621   0.529031   -0.002932   0.002514  -0.001946
-   9 H       0.632184   0.384362  -2.703653    0.026555  -0.087544   0.002869
-  10 C       0.314250   2.292971  -0.972818   -0.012219   0.024753   0.042666
-  11 H      -1.199366   3.612489  -0.320184    0.000345   0.014587   0.029691
-  12 H       2.137625   3.256063  -0.859450    0.000338   0.004745  -0.000193
+   1 C      -2.319568  -1.455261   0.325214   -0.001297   0.001230  -0.006844
+   2 C       0.242365  -0.184404   0.239872   -0.007436   0.019816  -0.040606
+   3 H      -2.868426  -2.185464  -1.531808   -0.001317  -0.000793   0.002560
+   4 H      -3.801129  -0.154073   0.925905    0.001439  -0.002801  -0.002263
+   5 H      -2.246243  -3.032508   1.630084    0.002065   0.006132  -0.003922
+   6 C       2.418249  -1.347156   0.769509   -0.001713  -0.001793  -0.025239
+   7 H       2.430231  -2.988380   1.937184   -0.003822   0.019154   0.003229
+   8 H       4.175048  -0.318614   0.529036   -0.002937   0.002511  -0.001947
+   9 H       0.632168   0.384357  -2.703644    0.026554  -0.087539   0.002875
+  10 C       0.314241   2.292972  -0.972827   -0.012219   0.024748   0.042654
+  11 H      -1.199363   3.612492  -0.320147    0.000343   0.014590   0.029695
+  12 H       2.137628   3.256053  -0.859458    0.000340   0.004746  -0.000191
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     7
- neb: final energy  -156.26721747907584     
+ neb: final energy  -156.26721651831900     
  neb: running bead                     8
 
                                  NWChem DFT Module
@@ -41924,6 +67672,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -41940,9 +67698,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -41971,7 +67729,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -41983,314 +67741,574 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    286.6
-   Time prior to 1st pass:    286.6
+   Time after variat. SCF:     50.1
+   Time prior to 1st pass:     50.1
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215556
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.938D+05 #integrals = 8.886D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1149543
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3324022782 -2.77D+02  6.31D-04  7.53D-04   287.2
- d= 0,ls=0.0,diis     2   -156.3325504305 -1.48D-04  1.93D-04  4.00D-05   287.6
- d= 0,ls=0.0,diis     3   -156.3325513690 -9.39D-07  8.73D-05  3.86D-05   287.9
- d= 0,ls=0.0,diis     4   -156.3325562013 -4.83D-06  9.97D-06  2.10D-07   288.2
- d= 0,ls=0.0,diis     5   -156.3325562321 -3.08D-08  3.53D-06  2.14D-08   288.5
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3325562338 -1.66D-09  1.66D-06  1.19D-08   288.8
- d= 0,ls=0.0,diis     7   -156.3325562354 -1.61D-09  3.67D-07  8.53D-11   289.1
+ d= 0,ls=0.0,diis     1   -156.3324018924 -2.77D+02  6.31D-04  7.54D-04    50.1
+ d= 0,ls=0.0,diis     2   -156.3325501942 -1.48D-04  1.94D-04  4.00D-05    50.2
+ d= 0,ls=0.0,diis     3   -156.3325511118 -9.18D-07  8.80D-05  3.88D-05    50.2
+ d= 0,ls=0.0,diis     4   -156.3325559734 -4.86D-06  1.06D-05  2.47D-07    50.2
+ d= 0,ls=0.0,diis     5   -156.3325560026 -2.91D-08  4.95D-06  6.51D-08    50.3
 
 
-         Total DFT energy =     -156.332556235412
-      One electron energy =     -447.629294167421
-           Coulomb energy =      195.083751764330
-    Exchange-Corr. energy =      -24.601703281289
- Nuclear repulsion energy =      120.814689448970
+         Total DFT energy =     -156.332556002577
+      One electron energy =     -447.629292306480
+           Coulomb energy =      195.083691713424
+    Exchange-Corr. energy =      -24.601704372007
+ Nuclear repulsion energy =      120.814748962486
 
- Numeric. integr. density =       31.999971381278
+ Numeric. integr. density =       31.999971378944
 
-     Total iterative time =      2.5s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009087D+01
+ Vector    1  Occ=2.000000D+00  E=-1.012683D+01
+              MO Center=  1.4D-01, -1.2D-01,  1.5D-01, r^2= 3.3D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985089   2 C  s                11      0.111060   2 C  s         
+    15     -0.098413   2 C  s                30      0.033363   6 C  s         
+    40     -0.032157  10 C  s                 1     -0.030189   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011909D+01
+              MO Center=  1.8D-01,  1.2D+00, -5.8D-01, r^2= 5.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.984183  10 C  s                41      0.111968  10 C  s         
+    45     -0.091447  10 C  s                 1     -0.057489   1 C  s         
+    10      0.030515   2 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011432D+01
+              MO Center= -1.2D+00, -7.9D-01,  1.8D-01, r^2= 5.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.984207   1 C  s                 2      0.112287   1 C  s         
+     6     -0.094507   1 C  s                40      0.055813  10 C  s         
+    10      0.031575   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009086D+01
               MO Center=  1.3D+00, -7.0D-01,  5.0D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985378   6 C  s         
+    25      0.985378   6 C  s                26      0.106944   6 C  s         
+    30     -0.082524   6 C  s                15      0.025541   2 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.185857D-01
+ Vector    5  Occ=2.000000D+00  E=-8.185904D-01
               MO Center=  1.3D-01, -3.5D-02, -9.9D-03, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.350826   2 C  s                45      0.254893  10 C  s         
-     6      0.204579   1 C  s                30      0.174793   6 C  s         
-    11      0.168337   2 C  s                10     -0.164848   2 C  s         
+    15      0.350834   2 C  s                45      0.254897  10 C  s         
+     6      0.204582   1 C  s                30      0.174775   6 C  s         
+    11      0.168339   2 C  s                10     -0.164850   2 C  s         
+    40     -0.108644  10 C  s                26      0.106216   6 C  s         
+    41      0.106642  10 C  s                25     -0.095847   6 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.953341D-01
+ Vector    6  Occ=2.000000D+00  E=-6.953380D-01
               MO Center= -6.9D-01, -2.9D-01,  2.3D-03, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.547719   1 C  s                45     -0.339727  10 C  s         
-     1     -0.178575   1 C  s                 2      0.168657   1 C  s         
+     6      0.547710   1 C  s                45     -0.339755  10 C  s         
+     1     -0.178571   1 C  s                 2      0.168653   1 C  s         
+    12     -0.119589   2 C  px               40      0.111186  10 C  s         
+    23      0.107800   5 H  s                41     -0.104199  10 C  s         
+    19      0.101665   3 H  s                21      0.101932   4 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.756556D-01
+ Vector    7  Occ=2.000000D+00  E=-6.756538D-01
               MO Center=  6.1D-01, -5.9D-02,  1.2D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.417731   6 C  s                45     -0.379934  10 C  s         
-    26      0.173833   6 C  s                25     -0.166678   6 C  s         
+    30      0.417726   6 C  s                45     -0.379908  10 C  s         
+    26      0.173835   6 C  s                25     -0.166680   6 C  s         
+    12      0.143347   2 C  px                6     -0.129300   1 C  s         
+    13     -0.125486   2 C  py               40      0.124597  10 C  s         
+    41     -0.120130  10 C  s                34      0.104049   7 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.177909D-01
+ Vector    8  Occ=2.000000D+00  E=-5.177900D-01
               MO Center=  3.6D-01, -4.1D-02,  1.2D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.471555   2 C  s                30     -0.262846   6 C  s         
-    45     -0.243685  10 C  s                 6     -0.184824   1 C  s         
-    43     -0.175167  10 C  py               27     -0.168602   6 C  px        
-     3      0.151914   1 C  px        
+    15      0.471552   2 C  s                30     -0.262849   6 C  s         
+    45     -0.243687  10 C  s                 6     -0.184827   1 C  s         
+    43     -0.175175  10 C  py               27     -0.168579   6 C  px        
+     3      0.151920   1 C  px               10     -0.126634   2 C  s         
+    11      0.125547   2 C  s                36     -0.120444   8 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.625315D-01
-              MO Center=  5.7D-03,  2.5D-01, -1.6D-01, r^2= 3.1D+00
+ Vector    9  Occ=2.000000D+00  E=-4.625329D-01
+              MO Center=  5.5D-03,  2.5D-01, -1.6D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.202953  10 C  py               49      0.163519  11 H  s         
+    43      0.202953  10 C  py               49      0.163526  11 H  s         
+    14      0.146262   2 C  pz               47      0.138884  10 C  py        
+     5      0.130743   1 C  pz               50      0.123117  11 H  s         
+     3      0.122488   1 C  px               27     -0.122644   6 C  px        
+    19     -0.119097   3 H  s                38     -0.117072   9 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.464241D-01
+ Vector   10  Occ=2.000000D+00  E=-4.464242D-01
               MO Center=  2.6D-01, -1.9D-01,  1.7D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.198992   2 C  px                4      0.197183   1 C  py        
-    42     -0.195364  10 C  px               27      0.186900   6 C  px        
-    30      0.170116   6 C  s         
+    12     -0.198972   2 C  px                4      0.197195   1 C  py        
+    42     -0.195361  10 C  px               27      0.186916   6 C  px        
+    30      0.170146   6 C  s                16     -0.148052   2 C  px        
+    46     -0.141978  10 C  px               51     -0.141621  12 H  s         
+    23     -0.138705   5 H  s                 8      0.137064   1 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.359204D-01
+ Vector   11  Occ=2.000000D+00  E=-4.359211D-01
               MO Center=  5.6D-02, -2.6D-01,  7.5D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.218233   6 C  py               44      0.181015  10 C  pz        
+    28      0.218245   6 C  py               44      0.181003  10 C  pz        
+    21      0.148557   4 H  s                13      0.144053   2 C  py        
+    32      0.143329   6 C  py                3     -0.140750   1 C  px        
+    34     -0.140687   7 H  s                 4      0.134585   1 C  py        
+    38     -0.134088   9 H  s                39     -0.133535   9 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.936929D-01
+ Vector   12  Occ=2.000000D+00  E=-3.936955D-01
               MO Center= -8.4D-01, -3.2D-01, -2.0D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.311804   1 C  pz                9      0.248544   1 C  pz        
-    19     -0.213502   3 H  s                20     -0.197377   3 H  s         
+     5      0.311803   1 C  pz                9      0.248544   1 C  pz        
+    19     -0.213502   3 H  s                20     -0.197378   3 H  s         
+    43     -0.139334  10 C  py               44     -0.129010  10 C  pz        
+    47     -0.125496  10 C  py               49     -0.122945  11 H  s         
+    38      0.119976   9 H  s                21      0.111534   4 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.716043D-01
+ Vector   13  Occ=2.000000D+00  E=-3.716038D-01
               MO Center= -2.9D-01, -4.9D-01,  3.0D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.218707   1 C  py               27     -0.206012   6 C  px        
-    23     -0.184197   5 H  s                 3     -0.178258   1 C  px        
-     8      0.178976   1 C  py               24     -0.169310   5 H  s         
-    21      0.164942   4 H  s                22      0.162169   4 H  s         
-    36     -0.151190   8 H  s                37     -0.150781   8 H  s         
+     4      0.218722   1 C  py               27     -0.206007   6 C  px        
+    23     -0.184205   5 H  s                 3     -0.178222   1 C  px        
+     8      0.178989   1 C  py               24     -0.169318   5 H  s         
+    21      0.164932   4 H  s                22      0.162158   4 H  s         
+    36     -0.151186   8 H  s                37     -0.150776   8 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.503171D-01
+ Vector   14  Occ=2.000000D+00  E=-3.503204D-01
               MO Center=  6.0D-02,  3.8D-01, -1.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.248264   2 C  px               42     -0.248068  10 C  px        
-     3     -0.223967   1 C  px               52     -0.213090  12 H  s         
-    46     -0.203137  10 C  px               51     -0.192512  12 H  s         
-     7     -0.174487   1 C  px               27     -0.159976   6 C  px        
-    16      0.152239   2 C  px        
+    12      0.248272   2 C  px               42     -0.248064  10 C  px        
+     3     -0.223973   1 C  px               52     -0.213079  12 H  s         
+    46     -0.203136  10 C  px               51     -0.192505  12 H  s         
+     7     -0.174491   1 C  px               27     -0.159998   6 C  px        
+    16      0.152245   2 C  px                4     -0.127626   1 C  py        
 
- Vector   15  Occ=2.000000D+00  E=-3.257963D-01
-              MO Center=  3.0D-01,  1.4D-01, -6.7D-02, r^2= 3.0D+00
+ Vector   15  Occ=2.000000D+00  E=-3.257984D-01
+              MO Center=  3.0D-01,  1.4D-01, -6.6D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.283019   2 C  py               44      0.238816  10 C  pz        
-    17      0.208388   2 C  py               48      0.195657  10 C  pz        
-    43     -0.181088  10 C  py               35      0.168596   7 H  s         
-    39     -0.153981   9 H  s                29      0.152811   6 C  pz        
+    13      0.283011   2 C  py               44      0.238801  10 C  pz        
+    17      0.208380   2 C  py               48      0.195644  10 C  pz        
+    43     -0.181087  10 C  py               35      0.168608   7 H  s         
+    39     -0.153978   9 H  s                29      0.152814   6 C  pz        
+    34      0.147878   7 H  s                28     -0.140220   6 C  py        
 
- Vector   16  Occ=2.000000D+00  E=-2.297147D-01
+ Vector   16  Occ=2.000000D+00  E=-2.297137D-01
               MO Center=  6.5D-01, -3.3D-01,  1.6D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.321664   6 C  pz               18      0.315743   2 C  pz        
-    29      0.291354   6 C  pz               14      0.289543   2 C  pz        
-    32      0.206609   6 C  py               28      0.194921   6 C  py        
-    39      0.166060   9 H  s         
+    33      0.321653   6 C  pz               18      0.315755   2 C  pz        
+    29      0.291346   6 C  pz               14      0.289553   2 C  pz        
+    32      0.206604   6 C  py               28      0.194918   6 C  py        
+    39      0.166067   9 H  s                44     -0.149834  10 C  pz        
+    48     -0.140668  10 C  pz               20      0.120906   3 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.883549D-02
+ Vector   17  Occ=0.000000D+00  E= 3.883639D-02
               MO Center=  4.8D-01, -4.1D-01,  1.8D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.601489   2 C  pz               33     -0.538188   6 C  pz        
-    20      0.414431   3 H  s                14      0.345923   2 C  pz        
-    39      0.325505   9 H  s                32     -0.321322   6 C  py        
-    29     -0.270151   6 C  pz               17      0.246706   2 C  py        
-    28     -0.170497   6 C  py                9      0.160304   1 C  pz        
+    18      0.601479   2 C  pz               33     -0.538199   6 C  pz        
+    20      0.414447   3 H  s                14      0.345918   2 C  pz        
+    39      0.325545   9 H  s                32     -0.321322   6 C  py        
+    29     -0.270153   6 C  pz               17      0.246697   2 C  py        
+    28     -0.170497   6 C  py                9      0.160315   1 C  pz        
 
- Vector   18  Occ=0.000000D+00  E= 9.843280D-02
+ Vector   18  Occ=0.000000D+00  E= 9.842726D-02
               MO Center= -2.1D-01,  5.9D-01, -7.3D-01, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.246478  10 C  s                39     -1.037894   9 H  s         
-     6      0.766978   1 C  s                50     -0.720044  11 H  s         
-    22     -0.530892   4 H  s                48     -0.497947  10 C  pz        
-    20     -0.478160   3 H  s                30      0.388546   6 C  s         
-     7     -0.359976   1 C  px               37     -0.291397   8 H  s         
+    45      1.246462  10 C  s                39     -1.037974   9 H  s         
+     6      0.766889   1 C  s                50     -0.719984  11 H  s         
+    22     -0.530860   4 H  s                48     -0.498018  10 C  pz        
+    20     -0.478116   3 H  s                30      0.388478   6 C  s         
+     7     -0.359961   1 C  px               37     -0.291328   8 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.408710D-01
+ Vector   19  Occ=0.000000D+00  E= 1.408707D-01
               MO Center=  3.3D-01, -4.9D-02,  6.5D-02, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.012755   1 C  s                24     -0.991613   5 H  s         
-    52     -0.966862  12 H  s                37     -0.679674   8 H  s         
-    46      0.643835  10 C  px               30      0.574234   6 C  s         
-    39      0.522405   9 H  s                31      0.482752   6 C  px        
-    35     -0.445414   7 H  s                 8     -0.363609   1 C  py        
+     6      1.012928   1 C  s                24     -0.991656   5 H  s         
+    52     -0.966867  12 H  s                37     -0.679635   8 H  s         
+    46      0.643785  10 C  px               30      0.574202   6 C  s         
+    39      0.522390   9 H  s                31      0.482731   6 C  px        
+    35     -0.445399   7 H  s                 8     -0.363604   1 C  py        
 
- Vector   20  Occ=0.000000D+00  E= 1.696938D-01
+ Vector   20  Occ=0.000000D+00  E= 1.696945D-01
               MO Center=  5.2D-01, -3.9D-01,  3.8D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.003299   7 H  s                37     -0.855887   8 H  s         
-    24      0.805610   5 H  s                32      0.642785   6 C  py        
-    52     -0.611548  12 H  s                 8      0.602831   1 C  py        
-    50      0.552911  11 H  s                46      0.500374  10 C  px        
-    33     -0.415840   6 C  pz               48     -0.391898  10 C  pz        
+    35      1.003208   7 H  s                37     -0.855859   8 H  s         
+    24      0.805578   5 H  s                32      0.642728   6 C  py        
+    52     -0.611609  12 H  s                 8      0.602794   1 C  py        
+    50      0.553038  11 H  s                46      0.500455  10 C  px        
+    33     -0.415812   6 C  pz               48     -0.391943  10 C  pz        
 
- Vector   21  Occ=0.000000D+00  E= 1.746683D-01
+ Vector   21  Occ=0.000000D+00  E= 1.746638D-01
               MO Center= -1.0D+00,  1.7D-01, -9.7D-02, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.432610   4 H  s                 6     -1.139893   1 C  s         
-    39     -0.857824   9 H  s                45      0.749055  10 C  s         
-     8     -0.638451   1 C  py               52     -0.561679  12 H  s         
-     7      0.548295   1 C  px               46      0.458860  10 C  px        
-    50      0.453046  11 H  s                48     -0.437676  10 C  pz        
+    22      1.432604   4 H  s                 6     -1.139873   1 C  s         
+    39     -0.857730   9 H  s                45      0.748942  10 C  s         
+     8     -0.638508   1 C  py               52     -0.561634  12 H  s         
+     7      0.548286   1 C  px               46      0.458863  10 C  px        
+    50      0.453099  11 H  s                48     -0.437626  10 C  pz        
 
- Vector   22  Occ=0.000000D+00  E= 1.829071D-01
-              MO Center= -5.2D-01,  9.9D-02, -2.8D-01, r^2= 5.6D+00
+ Vector   22  Occ=0.000000D+00  E= 1.829064D-01
+              MO Center= -5.2D-01,  1.0D-01, -2.8D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.425716   1 C  s                50      1.135703  11 H  s         
-    20     -1.108161   3 H  s                45     -0.762322  10 C  s         
-    47     -0.672840  10 C  py               24     -0.576654   5 H  s         
-    30     -0.562905   6 C  s                37      0.516570   8 H  s         
-    48     -0.453600  10 C  pz                9     -0.408809   1 C  pz        
+     6      1.425643   1 C  s                50      1.135736  11 H  s         
+    20     -1.108198   3 H  s                45     -0.762437  10 C  s         
+    47     -0.672870  10 C  py               24     -0.576606   5 H  s         
+    30     -0.562757   6 C  s                37      0.516506   8 H  s         
+    48     -0.453574  10 C  pz                9     -0.408870   1 C  pz        
 
- Vector   23  Occ=0.000000D+00  E= 2.018413D-01
+ Vector   23  Occ=0.000000D+00  E= 2.018445D-01
               MO Center=  1.1D+00,  1.9D-02,  3.5D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.734333   6 C  s                45     -1.271676  10 C  s         
-    37     -1.056569   8 H  s                35     -1.046350   7 H  s         
-    52      0.908103  12 H  s                50      0.617492  11 H  s         
-     6     -0.483262   1 C  s                17      0.402175   2 C  py        
-    48     -0.395482  10 C  pz               31      0.310904   6 C  px        
+    30      1.734383   6 C  s                45     -1.271704  10 C  s         
+    37     -1.056620   8 H  s                35     -1.046386   7 H  s         
+    52      0.908083  12 H  s                50      0.617405  11 H  s         
+     6     -0.483305   1 C  s                17      0.402158   2 C  py        
+    48     -0.395422  10 C  pz               31      0.310944   6 C  px        
 
- Vector   24  Occ=0.000000D+00  E= 2.100975D-01
+ Vector   24  Occ=0.000000D+00  E= 2.100931D-01
               MO Center= -1.1D+00, -4.5D-01, -2.8D-01, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.367879   3 H  s                 9      1.191879   1 C  pz        
-    22     -0.870032   4 H  s                24     -0.668029   5 H  s         
-    50      0.627109  11 H  s                39     -0.580923   9 H  s         
-    15      0.516194   2 C  s                45     -0.492944  10 C  s         
-    48     -0.442693  10 C  pz               30     -0.371363   6 C  s         
+    20      1.367794   3 H  s                 9      1.191859   1 C  pz        
+    22     -0.870124   4 H  s                24     -0.668058   5 H  s         
+    50      0.627149  11 H  s                39     -0.580842   9 H  s         
+    15      0.516153   2 C  s                45     -0.492997  10 C  s         
+    48     -0.442647  10 C  pz               30     -0.371454   6 C  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.375610D-01
+ Vector   25  Occ=0.000000D+00  E= 2.375620D-01
               MO Center=  1.2D-01, -3.3D-01,  3.7D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.065512   5 H  s                35     -0.975889   7 H  s         
-    52     -0.849888  12 H  s                46      0.779085  10 C  px        
-    22     -0.719967   4 H  s                50      0.692537  11 H  s         
-     8      0.678207   1 C  py               45      0.661939  10 C  s         
-    37      0.646862   8 H  s                 7     -0.586967   1 C  px        
+    24      1.065489   5 H  s                35     -0.975904   7 H  s         
+    52     -0.849881  12 H  s                46      0.779092  10 C  px        
+    22     -0.719942   4 H  s                50      0.692549  11 H  s         
+     8      0.678171   1 C  py               45      0.661945  10 C  s         
+    37      0.646850   8 H  s                 7     -0.586991   1 C  px        
 
- Vector   26  Occ=0.000000D+00  E= 2.615291D-01
+ Vector   26  Occ=0.000000D+00  E= 2.615257D-01
               MO Center= -3.5D-01, -1.2D-01, -1.7D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.912304   2 C  s                 6     -1.157568   1 C  s         
-     7     -1.041194   1 C  px               45     -1.021712  10 C  s         
-    47      0.992154  10 C  py               30     -0.729540   6 C  s         
-    16     -0.691112   2 C  px                8     -0.618446   1 C  py        
-    31      0.398022   6 C  px               46      0.367796  10 C  px        
+    15      2.912272   2 C  s                 6     -1.157556   1 C  s         
+     7     -1.041184   1 C  px               45     -1.021692  10 C  s         
+    47      0.992154  10 C  py               30     -0.729559   6 C  s         
+    16     -0.691138   2 C  px                8     -0.618464   1 C  py        
+    31      0.397976   6 C  px               46      0.367818  10 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.448690D-01
+ Vector   27  Occ=0.000000D+00  E= 3.448692D-01
               MO Center=  3.5D-01, -1.6D-02,  2.4D-02, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.787882   2 C  py               45     -1.465704  10 C  s         
-    16      1.447295   2 C  px               32     -1.291794   6 C  py        
-    47      1.289285  10 C  py                7      1.210338   1 C  px        
-    37      1.165372   8 H  s                 6      1.130226   1 C  s         
-    35     -1.072840   7 H  s                18     -0.717065   2 C  pz        
+    17      1.787885   2 C  py               45     -1.465676  10 C  s         
+    16      1.447274   2 C  px               32     -1.291817   6 C  py        
+    47      1.289281  10 C  py                7      1.210334   1 C  px        
+    37      1.165399   8 H  s                 6      1.130221   1 C  s         
+    35     -1.072874   7 H  s                18     -0.717057   2 C  pz        
 
- Vector   28  Occ=0.000000D+00  E= 4.281436D-01
+ Vector   28  Occ=0.000000D+00  E= 4.281500D-01
               MO Center=  1.1D+00, -5.7D-01,  3.9D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.951870   6 C  s                16     -2.599652   2 C  px        
-    31     -2.483579   6 C  px               15     -2.315539   2 C  s         
-    17      1.437524   2 C  py               32      1.169825   6 C  py        
-    18     -0.928433   2 C  pz                8     -0.852646   1 C  py        
-    46      0.814945  10 C  px               33     -0.742276   6 C  pz        
+    30      2.951939   6 C  s                16     -2.599665   2 C  px        
+    31     -2.483604   6 C  px               15     -2.315645   2 C  s         
+    17      1.437531   2 C  py               32      1.169850   6 C  py        
+    18     -0.928429   2 C  pz                8     -0.852640   1 C  py        
+    46      0.814949  10 C  px               33     -0.742299   6 C  pz        
 
- Vector   29  Occ=0.000000D+00  E= 6.487038D-01
+ Vector   29  Occ=0.000000D+00  E= 6.487008D-01
               MO Center= -5.0D-01,  1.4D-01, -1.8D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.586184   1 C  py               46     -0.524020  10 C  px        
-    47     -0.477356  10 C  py                4     -0.464773   1 C  py        
-    42      0.450948  10 C  px                9     -0.384145   1 C  pz        
-    15     -0.368516   2 C  s                23      0.365223   5 H  s         
-    51      0.331616  12 H  s                43      0.299506  10 C  py        
+     8      0.586199   1 C  py               46     -0.524048  10 C  px        
+    47     -0.477339  10 C  py                4     -0.464783   1 C  py        
+    42      0.450960  10 C  px                9     -0.384148   1 C  pz        
+    15     -0.368550   2 C  s                23      0.365219   5 H  s         
+    51      0.331619  12 H  s                43      0.299503  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.822345D-01
+              MO Center= -4.2D-01, -6.0D-01,  1.3D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.018822   1 C  px                3     -0.704644   1 C  px        
+    16      0.701274   2 C  px               32     -0.460849   6 C  py        
+    46     -0.455053  10 C  px               15     -0.412596   2 C  s         
+     6      0.404435   1 C  s                31     -0.393074   6 C  px        
+    27      0.355831   6 C  px               30     -0.277774   6 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.237035D-01
+              MO Center= -3.0D-02, -5.3D-01,  3.7D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.612408   1 C  pz                8      0.605686   1 C  py        
+    14     -0.467728   2 C  pz               33      0.462404   6 C  pz        
+    29     -0.453440   6 C  pz                5     -0.363836   1 C  pz        
+     7      0.365643   1 C  px               28     -0.362614   6 C  py        
+    19      0.359857   3 H  s                16      0.346400   2 C  px        
+
+ Vector   32  Occ=0.000000D+00  E= 7.256565D-01
+              MO Center=  3.4D-01,  6.0D-01, -3.2D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.028321  10 C  py               16     -0.695064   2 C  px        
+    43     -0.587863  10 C  py               17      0.555728   2 C  py        
+    30      0.513407   6 C  s                44      0.512963  10 C  pz        
+    48     -0.488182  10 C  pz               15      0.479606   2 C  s         
+    45     -0.417032  10 C  s                 9      0.389134   1 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.715986D-01
+              MO Center=  3.1D-01,  2.7D-01, -2.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.853243  10 C  py               18      0.836970   2 C  pz        
+    48     -0.838922  10 C  pz               33     -0.677502   6 C  pz        
+    44      0.615857  10 C  pz               29      0.518032   6 C  pz        
+     8      0.498015   1 C  py               17     -0.474961   2 C  py        
+    45      0.463721  10 C  s                30     -0.439795   6 C  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.029058D-01
+              MO Center=  1.8D-01, -1.6D-01,  1.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.964532   2 C  px               30     -0.901799   6 C  s         
+     9     -0.822302   1 C  pz               17     -0.626971   2 C  py        
+    32      0.586189   6 C  py               28     -0.546409   6 C  py        
+    18      0.526279   2 C  pz               45      0.480111  10 C  s         
+    46     -0.443006  10 C  px                7     -0.402785   1 C  px        
+
+ Vector   35  Occ=0.000000D+00  E= 8.356790D-01
+              MO Center=  3.5D-01,  4.8D-01,  5.2D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.799221   2 C  py               47      0.669578  10 C  py        
+    13     -0.635083   2 C  py                9     -0.586737   1 C  pz        
+    33     -0.472182   6 C  pz               18      0.461648   2 C  pz        
+    39      0.425244   9 H  s                51     -0.425180  12 H  s         
+    16      0.417946   2 C  px               49     -0.412278  11 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.596549D-01
+              MO Center=  1.0D+00, -6.9D-01,  6.0D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -0.698236   7 H  s                18      0.691623   2 C  pz        
+    47     -0.595200  10 C  py               36     -0.586008   8 H  s         
+    17     -0.511523   2 C  py               31      0.493225   6 C  px        
+    14     -0.413626   2 C  pz               13      0.340131   2 C  py        
+    45      0.323713  10 C  s                 9     -0.318638   1 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.691730D-01
+              MO Center= -1.9D-01, -3.2D-01,  2.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.930361   2 C  pz                7     -0.773327   1 C  px        
+    16     -0.632197   2 C  px               12      0.571192   2 C  px        
+     8     -0.518822   1 C  py               17     -0.507962   2 C  py        
+    14     -0.474373   2 C  pz               48      0.456127  10 C  pz        
+    39      0.419122   9 H  s                 9     -0.406958   1 C  pz        
+
+ Vector   38  Occ=0.000000D+00  E= 9.258638D-01
+              MO Center= -2.7D-01, -2.0D-02, -1.8D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17     -1.353587   2 C  py                8      1.239285   1 C  py        
+    48      1.016738  10 C  pz               16      0.991312   2 C  px        
+    30     -0.921777   6 C  s                47      0.736002  10 C  py        
+     7     -0.720588   1 C  px               22     -0.724052   4 H  s         
+    50     -0.705222  11 H  s                39      0.684723   9 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.828014D-01
+              MO Center=  3.9D-01,  4.4D-01, -2.6D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.520177  10 C  px               16     -1.145673   2 C  px        
+    52     -1.083436  12 H  s                17     -0.960931   2 C  py        
+     6     -0.887824   1 C  s                37     -0.788220   8 H  s         
+    32      0.760672   6 C  py                9     -0.739348   1 C  pz        
+    42     -0.730263  10 C  px               50      0.676941  11 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.897280D-01
+              MO Center= -5.8D-01, -2.4D-01, -3.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.924178   1 C  pz               16     -0.814078   2 C  px        
+    20      0.797241   3 H  s                30      0.793436   6 C  s         
+    18     -0.783794   2 C  pz                8     -0.614478   1 C  py        
+    24     -0.590730   5 H  s                32      0.582974   6 C  py        
+    19     -0.547579   3 H  s                38     -0.532879   9 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.026429D+00
+              MO Center= -4.1D-01,  3.6D-01, -2.0D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50     -0.726554  11 H  s                49      0.683098  11 H  s         
+    39      0.650336   9 H  s                18      0.614859   2 C  pz        
+    24     -0.565927   5 H  s                 8     -0.495377   1 C  py        
+    20      0.478312   3 H  s                46     -0.470388  10 C  px        
+    21      0.427284   4 H  s                38     -0.417362   9 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.060519D+00
+              MO Center=  1.7D-01, -3.7D-01,  3.1D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.202068   6 C  py               37     -1.108860   8 H  s         
+    35      1.084322   7 H  s                22      0.964200   4 H  s         
+    31      0.772056   6 C  px               46     -0.740659  10 C  px        
+     8     -0.694882   1 C  py               50     -0.675773  11 H  s         
+    28     -0.593896   6 C  py               52      0.527757  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.079012D+00
+              MO Center= -1.1D-01, -2.6D-01, -4.5D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.997854   3 H  s                39     -0.875228   9 H  s         
+    19     -0.688970   3 H  s                37     -0.642642   8 H  s         
+    35      0.629507   7 H  s                16     -0.589341   2 C  px        
+    51     -0.545007  12 H  s                38      0.539051   9 H  s         
+     6     -0.512842   1 C  s                22     -0.485000   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.088173D+00
+              MO Center= -7.6D-01, -4.8D-01,  3.0D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.842595   5 H  s                46      0.699069  10 C  px        
+    24     -0.645904   5 H  s                21     -0.638520   4 H  s         
+    31     -0.639000   6 C  px               32     -0.630817   6 C  py        
+    22      0.600450   4 H  s                37      0.520814   8 H  s         
+    49      0.404458  11 H  s                27      0.357330   6 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.125405D+00
+              MO Center= -9.0D-01, -2.6D-01,  1.8D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.146266   5 H  s                17      0.878803   2 C  py        
+    16     -0.796550   2 C  px               30      0.793519   6 C  s         
+     6     -0.739397   1 C  s                46      0.733803  10 C  px        
+    23     -0.681381   5 H  s                49      0.672813  11 H  s         
+    47      0.633641  10 C  py                9     -0.607466   1 C  pz        
+
+ Vector   46  Occ=0.000000D+00  E= 1.143424D+00
+              MO Center=  1.0D+00,  1.5D-01,  7.7D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31     -1.171733   6 C  px               17      1.070603   2 C  py        
+    47      1.047313  10 C  py               35      0.986684   7 H  s         
+    52     -0.947411  12 H  s                16     -0.924776   2 C  px        
+    37      0.827553   8 H  s                32      0.727046   6 C  py        
+    51      0.647089  12 H  s                18     -0.630430   2 C  pz        
+
+ Vector   47  Occ=0.000000D+00  E= 1.180279D+00
+              MO Center=  1.3D-02,  2.8D-01, -2.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.662866   2 C  px               30     -1.676605   6 C  s         
+    31      1.016035   6 C  px               45      0.881881  10 C  s         
+    15      0.761335   2 C  s                17     -0.764407   2 C  py        
+    18      0.712505   2 C  pz                8      0.705117   1 C  py        
+    12     -0.611614   2 C  px                6      0.575276   1 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.450039D+00
+              MO Center=  4.8D-01, -4.3D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.475252   6 C  s                26     -1.276165   6 C  s         
+    16     -1.247526   2 C  px               11     -0.898342   2 C  s         
+    15      0.785369   2 C  s                37     -0.726626   8 H  s         
+    45      0.663627  10 C  s                 2     -0.623469   1 C  s         
+     7     -0.564556   1 C  px               35     -0.538989   7 H  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.491455D+00
+              MO Center=  7.5D-01, -4.8D-01,  3.1D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.134189   2 C  py               32     -2.153953   6 C  py        
+    45     -1.982620  10 C  s                16      1.926229   2 C  px        
+     6      1.485698   1 C  s                31     -1.426825   6 C  px        
+    18     -1.414957   2 C  pz               33      1.083967   6 C  pz        
+    35     -0.894309   7 H  s                36      0.709186   8 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.772243D+00
+              MO Center=  1.9D-01, -1.3D-01,  3.5D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.799131   1 C  s                30     -2.763785   6 C  s         
+    45      2.092598  10 C  s                16      1.634897   2 C  px        
+     2     -1.194814   1 C  s                41     -1.143669  10 C  s         
+    26      1.077481   6 C  s                32     -0.824651   6 C  py        
+    31      0.559768   6 C  px               24     -0.501682   5 H  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.845400D+00
+              MO Center=  3.9D-01,  2.3D-01,  5.9D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.035879   2 C  s                45     -3.252435  10 C  s         
+    30     -3.045420   6 C  s                11     -1.641269   2 C  s         
+    16      1.260959   2 C  px               41      1.141762  10 C  s         
+    26      0.727869   6 C  s                31      0.722922   6 C  px        
+    48     -0.703007  10 C  pz               47      0.660268  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.052585D+00
+              MO Center= -6.2D-01, -1.4D-01, -9.3D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.474297   1 C  s                45     -2.743675  10 C  s         
+    15     -1.985572   2 C  s                17      1.842866   2 C  py        
+     2     -1.612654   1 C  s                16      1.300617   2 C  px        
+    41      1.199941  10 C  s                 7      0.874819   1 C  px        
+    30      0.857990   6 C  s                11      0.755624   2 C  s         
 
 
  center of mass
  --------------
- x =   0.14287920 y =  -0.20788727 z =   0.08848132
+ x =   0.14288108 y =  -0.20788507 z =   0.08848327
 
  moments of inertia (a.u.)
  ------------------
-         199.190661932715         -21.221612706359         -15.848134457346
-         -21.221612706359         238.943968772156          65.735240091519
-         -15.848134457346          65.735240091519         342.783674854802
+         199.190864327828         -21.221467072836         -15.848284929024
+         -21.221467072836         238.942732268816          65.734977411626
+         -15.848284929024          65.734977411626         342.783282518390
 
      Multipole analysis of the density
      ---------------------------------
@@ -42299,19 +68317,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.188358     -1.893008     -1.893008      3.597658
-     1   0 1 0      0.047672      3.248580      3.248580     -6.449487
-     1   0 0 1     -0.062038     -1.150790     -1.150790      2.239542
+     1   1 0 0     -0.188226     -1.892966     -1.892966      3.597706
+     1   0 1 0      0.047635      3.248533      3.248533     -6.449431
+     1   0 0 1     -0.061955     -1.150773     -1.150773      2.239592
 
-     2   2 0 0    -19.292310    -71.821947    -71.821947    124.351584
-     2   1 1 0      0.520299     -6.731680     -6.731680     13.983659
-     2   1 0 1     -0.165777     -4.787187     -4.787187      9.408596
-     2   0 2 0    -19.521622    -59.904212    -59.904212    100.286801
-     2   0 1 1     -0.062348     20.500355     20.500355    -41.063058
-     2   0 0 2    -20.806650    -27.434849    -27.434849     34.063048
+     2   2 0 0    -19.291959    -71.821539    -71.821539    124.351119
+     2   1 1 0      0.520142     -6.731726     -6.731726     13.983593
+     2   1 0 1     -0.165666     -4.787206     -4.787206      9.408746
+     2   0 2 0    -19.521323    -59.904184    -59.904184    100.287045
+     2   0 1 1     -0.062433     20.500259     20.500259    -41.062951
+     2   0 0 2    -20.806716    -27.434840    -27.434840     34.062964
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -42332,28 +68411,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.290036  -1.500422   0.341335   -0.000764   0.000672  -0.006186
-   2 C       0.266743  -0.229004   0.280074   -0.003653   0.008821  -0.026506
-   3 H      -2.884702  -2.140251  -1.541292   -0.002610  -0.001494   0.001572
-   4 H      -3.747232  -0.209635   1.025029    0.002085  -0.001995  -0.002148
-   5 H      -2.214525  -3.137997   1.573854    0.002233   0.005610  -0.003306
-   6 C       2.415738  -1.329491   0.942672   -0.002587  -0.001044  -0.018606
-   7 H       2.408604  -3.018828   2.054300   -0.004159   0.014961   0.001626
-   8 H       4.190885  -0.334181   0.709790   -0.002492   0.001717  -0.001725
-   9 H       0.356234   0.887796  -2.892189    0.018564  -0.061082   0.006614
-  10 C       0.344047   2.193016  -1.109957   -0.007934   0.016845   0.022712
-  11 H      -1.108919   3.549718  -0.409976    0.001131   0.012571   0.026267
-  12 H       2.178365   3.149291  -1.004722    0.000186   0.004417  -0.000313
+   1 C      -2.290026  -1.500420   0.341335   -0.000762   0.000675  -0.006183
+   2 C       0.266750  -0.229004   0.280070   -0.003651   0.008821  -0.026505
+   3 H      -2.884708  -2.140253  -1.541296   -0.002610  -0.001495   0.001571
+   4 H      -3.747224  -0.209638   1.025030    0.002086  -0.001997  -0.002148
+   5 H      -2.214520  -3.138000   1.573847    0.002232   0.005609  -0.003306
+   6 C       2.415732  -1.329491   0.942672   -0.002599  -0.001040  -0.018613
+   7 H       2.408600  -3.018833   2.054306   -0.004158   0.014956   0.001630
+   8 H       4.190887  -0.334176   0.709803   -0.002486   0.001720  -0.001725
+   9 H       0.356218   0.887799  -2.892202    0.018563  -0.061080   0.006611
+  10 C       0.344046   2.193026  -1.109942   -0.007933   0.016844   0.022716
+  11 H      -1.108919   3.549717  -0.409972    0.001132   0.012569   0.026265
+  12 H       2.178367   3.149285  -1.004732    0.000186   0.004417  -0.000314
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     8
- neb: final energy  -156.33255623541163     
+ neb: final energy  -156.33255600257678     
  neb: running bead                     9
 
                                  NWChem DFT Module
@@ -42363,6 +68442,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -42379,9 +68468,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -42410,7 +68499,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -42422,312 +68511,574 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    289.8
-   Time prior to 1st pass:    289.8
+   Time after variat. SCF:     50.5
+   Time prior to 1st pass:     50.5
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215556
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.926D+05 #integrals = 8.861D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1149543
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3639521830 -2.77D+02  2.95D-04  1.60D-04   290.4
- d= 0,ls=0.0,diis     2   -156.3639812391 -2.91D-05  6.57D-05  4.21D-06   290.7
- d= 0,ls=0.0,diis     3   -156.3639813529 -1.14D-07  2.97D-05  4.51D-06   291.0
- d= 0,ls=0.0,diis     4   -156.3639819019 -5.49D-07  7.94D-06  9.00D-08   291.3
- d= 0,ls=0.0,diis     5   -156.3639819076 -5.71D-09  3.26D-06  5.82D-08   291.6
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3639819154 -7.72D-09  4.27D-07  1.90D-10   291.9
- d= 0,ls=0.0,diis     7   -156.3639819154 -3.72D-11  1.02D-07  8.29D-12   292.2
+ d= 0,ls=0.0,diis     1   -156.3639517406 -2.77D+02  2.96D-04  1.61D-04    50.6
+ d= 0,ls=0.0,diis     2   -156.3639808423 -2.91D-05  6.69D-05  4.47D-06    50.6
+ d= 0,ls=0.0,diis     3   -156.3639807955  4.68D-08  3.52D-05  5.97D-06    50.7
+ d= 0,ls=0.0,diis     4   -156.3639815120 -7.17D-07  1.03D-05  2.45D-07    50.7
+ d= 0,ls=0.0,diis     5   -156.3639815410 -2.89D-08  2.90D-06  4.89D-08    50.7
 
 
-         Total DFT energy =     -156.363981915404
-      One electron energy =     -446.400978235233
-           Coulomb energy =      194.480411858585
-    Exchange-Corr. energy =      -24.610250640042
- Nuclear repulsion energy =      120.166835101285
+         Total DFT energy =     -156.363981540994
+      One electron energy =     -446.401166981709
+           Coulomb energy =      194.480666832362
+    Exchange-Corr. energy =      -24.610265438439
+ Nuclear repulsion energy =      120.166784046791
 
- Numeric. integr. density =       32.000001355374
+ Numeric. integr. density =       32.000001352497
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
+ Vector    1  Occ=2.000000D+00  E=-1.012584D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985296   2 C  s                11      0.110321   2 C  s         
+    15     -0.096674   2 C  s                30      0.033825   6 C  s         
+     1     -0.028108   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011309D+01
+              MO Center= -1.1D+00, -7.0D-01,  1.3D-01, r^2= 3.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.955917   1 C  s                40     -0.242761  10 C  s         
+     2      0.109788   1 C  s                 6     -0.094677   1 C  s         
+    45      0.032101  10 C  s                41     -0.030132  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011196D+01
+              MO Center=  1.1D-01,  1.0D+00, -5.9D-01, r^2= 3.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.955675  10 C  s                 1      0.241378   1 C  s         
+    41      0.108650  10 C  s                45     -0.089907  10 C  s         
+    10      0.029124   2 C  s                 2      0.025127   1 C  s         
+
  Vector    4  Occ=2.000000D+00  E=-1.009652D+01
               MO Center=  1.3D+00, -7.0D-01,  5.9D-01, r^2= 3.0D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985235   6 C  s         
+    25      0.985235   6 C  s                26      0.106674   6 C  s         
+    30     -0.082005   6 C  s                15      0.025620   2 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.093482D-01
+ Vector    5  Occ=2.000000D+00  E=-8.093476D-01
               MO Center=  1.2D-01, -9.0D-02,  2.9D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.333259   2 C  s                45      0.252469  10 C  s         
-     6      0.223510   1 C  s                30      0.191738   6 C  s         
+    15      0.333256   2 C  s                45      0.252468  10 C  s         
+     6      0.223510   1 C  s                30      0.191741   6 C  s         
     11      0.170958   2 C  s                10     -0.162951   2 C  s         
+    26      0.110527   6 C  s                40     -0.105256  10 C  s         
+    41      0.103735  10 C  s                25     -0.099990   6 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.923773D-01
+ Vector    6  Occ=2.000000D+00  E=-6.923767D-01
               MO Center= -5.8D-01, -1.1D-01, -1.0D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.513143   1 C  s                45     -0.407270  10 C  s         
-     1     -0.167185   1 C  s                 2      0.157792   1 C  s         
+     6      0.513138   1 C  s                45     -0.407277  10 C  s         
+     1     -0.167183   1 C  s                 2      0.157790   1 C  s         
+    40      0.132507  10 C  s                41     -0.124284  10 C  s         
+    13     -0.104467   2 C  py               23      0.101835   5 H  s         
+    12     -0.099067   2 C  px               19      0.094570   3 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.782057D-01
+ Vector    7  Occ=2.000000D+00  E=-6.782068D-01
               MO Center=  5.1D-01, -1.5D-01,  1.5D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.416171   6 C  s                45     -0.344955  10 C  s         
-     6     -0.211859   1 C  s                26      0.174459   6 C  s         
-    25     -0.166067   6 C  s                12      0.153049   2 C  px        
+    30      0.416171   6 C  s                45     -0.344946  10 C  s         
+     6     -0.211869   1 C  s                26      0.174460   6 C  s         
+    25     -0.166068   6 C  s                12      0.153050   2 C  px        
+    40      0.112565  10 C  s                41     -0.107964  10 C  s         
+    13     -0.099938   2 C  py               34      0.099483   7 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.176632D-01
+ Vector    8  Occ=2.000000D+00  E=-5.176626D-01
               MO Center=  4.3D-01, -2.4D-01,  2.0D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.470534   2 C  s                30     -0.273200   6 C  s         
-    45     -0.209583  10 C  s                 6     -0.185435   1 C  s         
-    27     -0.179470   6 C  px        
+    15      0.470534   2 C  s                30     -0.273196   6 C  s         
+    45     -0.209583  10 C  s                 6     -0.185438   1 C  s         
+    27     -0.179470   6 C  px                3      0.149363   1 C  px        
+    43     -0.147998  10 C  py               11      0.136283   2 C  s         
+    10     -0.133304   2 C  s                36     -0.126805   8 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.517486D-01
+ Vector    9  Occ=2.000000D+00  E=-4.517495D-01
               MO Center=  2.9D-01, -1.1D-01,  1.3D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.183856   6 C  py               43     -0.178253  10 C  py        
+    28      0.183868   6 C  py               43     -0.178245  10 C  py        
+     3     -0.145416   1 C  px               49     -0.143710  11 H  s         
+    34     -0.132173   7 H  s                27      0.131506   6 C  px        
+    36      0.131034   8 H  s                45     -0.123759  10 C  s         
+    13      0.115894   2 C  py               47     -0.115804  10 C  py        
 
  Vector   10  Occ=2.000000D+00  E=-4.454308D-01
               MO Center=  2.8D-01, -1.6D-01,  1.0D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.197579   2 C  px               42      0.188132  10 C  px        
-    27     -0.170273   6 C  px                4     -0.166662   1 C  py        
+    12      0.197573   2 C  px               42      0.188126  10 C  px        
+    27     -0.170268   6 C  px                4     -0.166649   1 C  py        
+    51      0.148462  12 H  s                30     -0.145615   6 C  s         
+    16      0.137828   2 C  px               23      0.136452   5 H  s         
+    46      0.136726  10 C  px               28      0.130896   6 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.395432D-01
+ Vector   11  Occ=2.000000D+00  E=-4.395434D-01
               MO Center= -2.5D-01,  1.8D-01, -2.4D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.239423  10 C  pz               38     -0.168527   9 H  s         
-    48      0.167690  10 C  pz                4      0.163949   1 C  py        
+    44      0.239422  10 C  pz               38     -0.168524   9 H  s         
+    48      0.167690  10 C  pz                4      0.163963   1 C  py        
+    39     -0.148252   9 H  s                13      0.142877   2 C  py        
+    21      0.139777   4 H  s                22      0.123494   4 H  s         
+     8      0.119546   1 C  py               28      0.115589   6 C  py        
 
- Vector   12  Occ=2.000000D+00  E=-3.911878D-01
+ Vector   12  Occ=2.000000D+00  E=-3.911873D-01
               MO Center= -9.0D-01, -1.3D-01, -2.6D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.293551   1 C  pz                9      0.233746   1 C  pz        
-    19     -0.201849   3 H  s                20     -0.185877   3 H  s         
-    44     -0.167224  10 C  pz               21      0.150475   4 H  s         
+     5      0.293551   1 C  pz                9      0.233747   1 C  pz        
+    19     -0.201849   3 H  s                20     -0.185878   3 H  s         
+    44     -0.167219  10 C  pz               21      0.150479   4 H  s         
+    43     -0.142126  10 C  py               49     -0.136839  11 H  s         
+    48     -0.135817  10 C  pz               22      0.134577   4 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.699782D-01
+ Vector   13  Occ=2.000000D+00  E=-3.699788D-01
               MO Center= -3.5D-01, -5.6D-01,  2.8D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.218004   1 C  py               23     -0.200209   5 H  s         
-    27     -0.193343   6 C  px               24     -0.187533   5 H  s         
-     8      0.178044   1 C  py                3     -0.166226   1 C  px        
+     4      0.217999   1 C  py               23     -0.200208   5 H  s         
+    27     -0.193341   6 C  px               24     -0.187530   5 H  s         
+     8      0.178041   1 C  py                3     -0.166227   1 C  px        
+    21      0.141357   4 H  s                42      0.140799  10 C  px        
+    37     -0.139958   8 H  s                22      0.139147   4 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.550062D-01
+ Vector   14  Occ=2.000000D+00  E=-3.550071D-01
               MO Center=  1.6D-01,  5.3D-01, -2.7D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.271123  10 C  px               12     -0.242335   2 C  px        
-    46      0.226348  10 C  px                3      0.197288   1 C  px        
-    52      0.196069  12 H  s                51      0.190572  12 H  s         
-    27      0.161657   6 C  px                7      0.152726   1 C  px        
+    42      0.271118  10 C  px               12     -0.242336   2 C  px        
+    46      0.226345  10 C  px                3      0.197287   1 C  px        
+    52      0.196061  12 H  s                51      0.190567  12 H  s         
+    27      0.161662   6 C  px                7      0.152726   1 C  px        
+    16     -0.149387   2 C  px               50     -0.135650  11 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.325046D-01
+ Vector   15  Occ=2.000000D+00  E=-3.325040D-01
               MO Center=  3.5D-01, -1.5D-01,  1.1D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.265113   2 C  py               43     -0.212131  10 C  py        
-    44      0.193134  10 C  pz               17      0.186767   2 C  py        
-    35      0.175693   7 H  s                28     -0.160163   6 C  py        
-    47     -0.159672  10 C  py               34      0.157995   7 H  s         
-     3     -0.150686   1 C  px               48      0.151048  10 C  pz        
+    13      0.265117   2 C  py               43     -0.212135  10 C  py        
+    44      0.193136  10 C  pz               17      0.186771   2 C  py        
+    35      0.175685   7 H  s                28     -0.160155   6 C  py        
+    47     -0.159676  10 C  py               34      0.157989   7 H  s         
+     3     -0.150688   1 C  px               48      0.151050  10 C  pz        
 
- Vector   16  Occ=2.000000D+00  E=-2.393978D-01
+ Vector   16  Occ=2.000000D+00  E=-2.393977D-01
               MO Center=  6.1D-01, -3.8D-01,  2.6D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.321665   6 C  pz               29      0.294976   6 C  pz        
-    18      0.289772   2 C  pz               14      0.281030   2 C  pz        
-    32      0.196540   6 C  py               28      0.186028   6 C  py        
+    33      0.321663   6 C  pz               29      0.294975   6 C  pz        
+    18      0.289773   2 C  pz               14      0.281030   2 C  pz        
+    32      0.196541   6 C  py               28      0.186029   6 C  py        
+    39      0.138030   9 H  s                20      0.127061   3 H  s         
+    17      0.123098   2 C  py               13      0.119528   2 C  py        
 
- Vector   17  Occ=0.000000D+00  E= 3.946842D-02
+ Vector   17  Occ=0.000000D+00  E= 3.946881D-02
               MO Center=  5.1D-01, -3.8D-01,  2.4D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.558494   2 C  pz               33     -0.541091   6 C  pz        
-    20      0.343768   3 H  s                32     -0.336872   6 C  py        
-    14      0.332426   2 C  pz               17      0.284264   2 C  py        
-    29     -0.283792   6 C  pz               39      0.269790   9 H  s         
-    22     -0.217498   4 H  s                50     -0.213772  11 H  s         
+    18      0.558493   2 C  pz               33     -0.541094   6 C  pz        
+    20      0.343769   3 H  s                32     -0.336869   6 C  py        
+    14      0.332426   2 C  pz               17      0.284261   2 C  py        
+    29     -0.283794   6 C  pz               39      0.269786   9 H  s         
+    22     -0.217509   4 H  s                50     -0.213778  11 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.165975D-01
+ Vector   18  Occ=0.000000D+00  E= 1.165971D-01
               MO Center= -2.8D-01,  1.6D-01, -2.7D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.266306  10 C  s                 6      1.191187   1 C  s         
-    39     -0.756967   9 H  s                50     -0.667146  11 H  s         
-    22     -0.655856   4 H  s                20     -0.644524   3 H  s         
-    30      0.600819   6 C  s                52     -0.586650  12 H  s         
-    24     -0.571727   5 H  s                37     -0.487948   8 H  s         
+    45      1.266328  10 C  s                 6      1.191172   1 C  s         
+    39     -0.757034   9 H  s                50     -0.667154  11 H  s         
+    22     -0.655867   4 H  s                20     -0.644542   3 H  s         
+    30      0.600786   6 C  s                52     -0.586607  12 H  s         
+    24     -0.571689   5 H  s                37     -0.487894   8 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.515987D-01
+ Vector   19  Occ=0.000000D+00  E= 1.515989D-01
               MO Center=  1.0D-01,  1.7D-01, -1.3D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.890738  12 H  s                24      0.870473   5 H  s         
-    46     -0.793532  10 C  px               39     -0.700298   9 H  s         
-    50     -0.624114  11 H  s                37      0.556676   8 H  s         
-     8      0.464408   1 C  py               30     -0.443407   6 C  s         
-    31     -0.433842   6 C  px               35      0.409405   7 H  s         
+    52      0.890731  12 H  s                24      0.870557   5 H  s         
+    46     -0.793498  10 C  px               39     -0.700307   9 H  s         
+    50     -0.624020  11 H  s                37      0.556674   8 H  s         
+     8      0.464444   1 C  py               30     -0.443474   6 C  s         
+    31     -0.433842   6 C  px               35      0.409501   7 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.691795D-01
+ Vector   20  Occ=0.000000D+00  E= 1.691818D-01
               MO Center=  5.1D-01, -5.4D-01,  4.7D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.012411   7 H  s                37     -0.921610   8 H  s         
-    24      0.735625   5 H  s                32      0.668404   6 C  py        
-     8      0.653979   1 C  py               52     -0.497106  12 H  s         
-    22     -0.450810   4 H  s                31      0.395391   6 C  px        
-    50      0.394469  11 H  s                46      0.388020  10 C  px        
+    35      1.012381   7 H  s                37     -0.921630   8 H  s         
+    24      0.735574   5 H  s                32      0.668388   6 C  py        
+     8      0.653972   1 C  py               52     -0.497159  12 H  s         
+    22     -0.450848   4 H  s                31      0.395409   6 C  px        
+    50      0.394517  11 H  s                46      0.388077  10 C  px        
 
- Vector   21  Occ=0.000000D+00  E= 1.821142D-01
+ Vector   21  Occ=0.000000D+00  E= 1.821123D-01
               MO Center= -8.0D-01,  8.9D-02, -2.7D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.792412   1 C  s                45     -1.430768  10 C  s         
-    22     -1.052679   4 H  s                20     -0.839790   3 H  s         
-    39      0.788410   9 H  s                52      0.741795  12 H  s         
-    24     -0.594409   5 H  s                50      0.525366  11 H  s         
-     7     -0.404738   1 C  px               48      0.274789  10 C  pz        
+     6      1.792364   1 C  s                45     -1.430700  10 C  s         
+    22     -1.052709   4 H  s                20     -0.839767   3 H  s         
+    39      0.788510   9 H  s                52      0.741816  12 H  s         
+    24     -0.594356   5 H  s                50      0.525178  11 H  s         
+     7     -0.404768   1 C  px               48      0.274903  10 C  pz        
 
- Vector   22  Occ=0.000000D+00  E= 1.899675D-01
-              MO Center= -3.0D-01,  1.7D-01, -3.4D-01, r^2= 5.2D+00
+ Vector   22  Occ=0.000000D+00  E= 1.899669D-01
+              MO Center= -3.1D-01,  1.7D-01, -3.4D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50     -0.995660  11 H  s                39      0.909572   9 H  s         
-    30      0.783505   6 C  s                20      0.770781   3 H  s         
-    48      0.726110  10 C  pz               22     -0.643465   4 H  s         
-    47      0.633199  10 C  py                8      0.537140   1 C  py        
-    37     -0.533425   8 H  s                 9      0.504227   1 C  pz        
+    50     -0.995890  11 H  s                39      0.909502   9 H  s         
+    30      0.783104   6 C  s                20      0.770906   3 H  s         
+    48      0.726162  10 C  pz               22     -0.643514   4 H  s         
+    47      0.633288  10 C  py                8      0.537176   1 C  py        
+    37     -0.533178   8 H  s                 9      0.504321   1 C  pz        
 
- Vector   23  Occ=0.000000D+00  E= 1.992390D-01
+ Vector   23  Occ=0.000000D+00  E= 1.992426D-01
               MO Center=  8.0D-01, -1.8D-01,  4.2D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.679387   6 C  s                35     -1.002325   7 H  s         
-    45     -1.005021  10 C  s                37     -0.979027   8 H  s         
-    52      0.765620  12 H  s                 6     -0.582458   1 C  s         
-    50      0.581111  11 H  s                22      0.502320   4 H  s         
-    24      0.469187   5 H  s                 9     -0.439371   1 C  pz        
+    30      1.679599   6 C  s                35     -1.002460   7 H  s         
+    45     -1.005119  10 C  s                37     -0.979164   8 H  s         
+    52      0.765674  12 H  s                 6     -0.582535   1 C  s         
+    50      0.580864  11 H  s                22      0.502129   4 H  s         
+    24      0.469310   5 H  s                 9     -0.439271   1 C  pz        
 
- Vector   24  Occ=0.000000D+00  E= 2.089295D-01
-              MO Center= -9.8D-01,  9.6D-04, -4.8D-01, r^2= 4.3D+00
+ Vector   24  Occ=0.000000D+00  E= 2.089280D-01
+              MO Center= -9.8D-01,  1.0D-03, -4.8D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.237263   3 H  s                 9      1.000415   1 C  pz        
-    39     -0.897643   9 H  s                22     -0.881991   4 H  s         
-    50      0.858089  11 H  s                48     -0.712056  10 C  pz        
-    47     -0.416218  10 C  py               15      0.374847   2 C  s         
-    45     -0.321350  10 C  s                24     -0.301295   5 H  s         
+    20      1.237200   3 H  s                 9      1.000394   1 C  pz        
+    39     -0.897589   9 H  s                22     -0.882021   4 H  s         
+    50      0.858141  11 H  s                48     -0.712053  10 C  pz        
+    47     -0.416217  10 C  py               15      0.374850   2 C  s         
+    45     -0.321479  10 C  s                24     -0.301302   5 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.356076D-01
+ Vector   25  Occ=0.000000D+00  E= 2.356100D-01
               MO Center=  1.7D-01, -2.7D-01,  3.0D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.107885   5 H  s                52     -0.967964  12 H  s         
-    35     -0.858646   7 H  s                46      0.805792  10 C  px        
-     8      0.671518   1 C  py               37      0.674133   8 H  s         
-    45      0.624140  10 C  s                22     -0.619029   4 H  s         
-    50      0.609007  11 H  s                 7     -0.520945   1 C  px        
+    24      1.107873   5 H  s                52     -0.967991  12 H  s         
+    35     -0.858655   7 H  s                46      0.805800  10 C  px        
+     8      0.671506   1 C  py               37      0.674165   8 H  s         
+    45      0.624226  10 C  s                22     -0.618996   4 H  s         
+    50      0.608990  11 H  s                 7     -0.520937   1 C  px        
 
- Vector   26  Occ=0.000000D+00  E= 2.573975D-01
+ Vector   26  Occ=0.000000D+00  E= 2.573962D-01
               MO Center= -2.6D-01, -4.0D-02, -9.5D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.891189   2 C  s                45     -1.108252  10 C  s         
-     6     -1.077850   1 C  s                47      1.008647  10 C  py        
-     7     -0.983727   1 C  px               30     -0.748567   6 C  s         
-    16     -0.613293   2 C  px                8     -0.584973   1 C  py        
-    39      0.361891   9 H  s                46      0.352175  10 C  px        
+    15      2.891153   2 C  s                45     -1.108222  10 C  s         
+     6     -1.077827   1 C  s                47      1.008635  10 C  py        
+     7     -0.983726   1 C  px               30     -0.748615   6 C  s         
+    16     -0.613293   2 C  px                8     -0.584962   1 C  py        
+    39      0.361875   9 H  s                46      0.352174  10 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.453045D-01
+ Vector   27  Occ=0.000000D+00  E= 3.453043D-01
               MO Center=  2.9D-01, -1.1D-01,  8.2D-02, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.805566   2 C  py               16      1.389412   2 C  px        
-    45     -1.306916  10 C  s                 7      1.271645   1 C  px        
-    32     -1.233617   6 C  py               47      1.179117  10 C  py        
-     6      1.150066   1 C  s                37      1.147965   8 H  s         
-    35     -1.108607   7 H  s                18     -0.754462   2 C  pz        
+    17      1.805538   2 C  py               16      1.389388   2 C  px        
+    45     -1.306850  10 C  s                 7      1.271641   1 C  px        
+    32     -1.233637   6 C  py               47      1.179095  10 C  py        
+     6      1.150048   1 C  s                37      1.148016   8 H  s         
+    35     -1.108654   7 H  s                18     -0.754440   2 C  pz        
 
- Vector   28  Occ=0.000000D+00  E= 4.360800D-01
+ Vector   28  Occ=0.000000D+00  E= 4.360803D-01
               MO Center=  1.1D+00, -5.8D-01,  4.8D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.928550   6 C  s                16     -2.577851   2 C  px        
-    31     -2.457982   6 C  px               15     -2.338319   2 C  s         
-    17      1.332827   2 C  py               18     -1.151907   2 C  pz        
-    32      1.151097   6 C  py               33     -1.004395   6 C  pz        
-     8     -0.851151   1 C  py               46      0.822992  10 C  px        
+    30      2.928525   6 C  s                16     -2.577829   2 C  px        
+    31     -2.457958   6 C  px               15     -2.338311   2 C  s         
+    17      1.332800   2 C  py               18     -1.151917   2 C  pz        
+    32      1.151087   6 C  py               33     -1.004420   6 C  pz        
+     8     -0.851142   1 C  py               46      0.822983  10 C  px        
 
- Vector   29  Occ=0.000000D+00  E= 6.488970D-01
+ Vector   29  Occ=0.000000D+00  E= 6.488962D-01
               MO Center= -4.4D-01,  1.3D-01, -1.9D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.591067   1 C  py               46     -0.593754  10 C  px        
-    42      0.471070  10 C  px                4     -0.463499   1 C  py        
-    47     -0.382190  10 C  py                9     -0.370560   1 C  pz        
-    23      0.361941   5 H  s                51      0.354128  12 H  s         
-    15     -0.351012   2 C  s                27     -0.277145   6 C  px        
+     8      0.591057   1 C  py               46     -0.593764  10 C  px        
+    42      0.471074  10 C  px                4     -0.463497   1 C  py        
+    47     -0.382171  10 C  py                9     -0.370557   1 C  pz        
+    23      0.361937   5 H  s                51      0.354132  12 H  s         
+    15     -0.350998   2 C  s                27     -0.277143   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.888721D-01
+              MO Center= -3.1D-01, -5.0D-01,  1.3D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.027114   1 C  px                3     -0.683220   1 C  px        
+    16      0.602229   2 C  px               32     -0.541117   6 C  py        
+    46     -0.432606  10 C  px               31     -0.410370   6 C  px        
+     6      0.345492   1 C  s                48     -0.331619  10 C  pz        
+    27      0.315439   6 C  px               36      0.289467   8 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.094989D-01
+              MO Center=  3.8D-01, -1.5D-01,  9.2D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.804224  10 C  py               29     -0.623056   6 C  pz        
+     9      0.606913   1 C  pz               33      0.566957   6 C  pz        
+    43     -0.411587  10 C  py               14     -0.382673   2 C  pz        
+    17      0.381256   2 C  py               16     -0.343397   2 C  px        
+     5     -0.301378   1 C  pz               30      0.281758   6 C  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.192742D-01
+              MO Center=  1.1D-01,  1.6D-01, -2.1D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.744814   2 C  px               47     -0.699165  10 C  py        
+     8      0.635023   1 C  py               48      0.586627  10 C  pz        
+    15     -0.552377   2 C  s                 7      0.543254   1 C  px        
+    43      0.501680  10 C  py               44     -0.465863  10 C  pz        
+    30     -0.450973   6 C  s                18      0.399398   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.683451D-01
+              MO Center= -1.8D-01,  1.8D-01, -1.1D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.943888  10 C  pz               47      0.682980  10 C  py        
+     9     -0.659921   1 C  pz               44     -0.611526  10 C  pz        
+     8     -0.560379   1 C  py               18     -0.428311   2 C  pz        
+     5      0.416642   1 C  pz               38      0.336964   9 H  s         
+    19     -0.326953   3 H  s                33      0.321901   6 C  pz        
+
+ Vector   34  Occ=0.000000D+00  E= 8.198550D-01
+              MO Center=  4.9D-01, -1.8D-01,  2.4D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.736086   2 C  px               30     -0.731012   6 C  s         
+    17     -0.680443   2 C  py               32      0.574628   6 C  py        
+    33      0.553600   6 C  pz               48     -0.521722  10 C  pz        
+    28     -0.519019   6 C  py               29     -0.493008   6 C  pz        
+     9     -0.437712   1 C  pz               45      0.395304  10 C  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.408556D-01
+              MO Center=  3.6D-01,  1.8D-01,  5.9D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.943514   2 C  px               17      0.673172   2 C  py        
+    13     -0.656795   2 C  py               30     -0.627769   6 C  s         
+    47      0.590620  10 C  py                9     -0.546562   1 C  pz        
+     8      0.467189   1 C  py               33     -0.456471   6 C  pz        
+     6      0.446271   1 C  s                51     -0.426327  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.554553D-01
+              MO Center=  1.0D+00, -4.7D-01,  5.1D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.660136   8 H  s                12      0.604468   2 C  px        
+     7     -0.574387   1 C  px               16     -0.539994   2 C  px        
+    31     -0.520205   6 C  px               34      0.470371   7 H  s         
+    27      0.398040   6 C  px               30     -0.390326   6 C  s         
+    33     -0.389337   6 C  pz               17     -0.325800   2 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.751609D-01
+              MO Center= -1.3D-01, -5.2D-01,  2.9D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.519791   2 C  pz                9     -0.900596   1 C  pz        
+    30     -0.715977   6 C  s                45      0.682911  10 C  s         
+    14     -0.679373   2 C  pz               17     -0.657794   2 C  py        
+    16      0.645341   2 C  px               47     -0.596018  10 C  py        
+    46     -0.576459  10 C  px                7     -0.558961   1 C  px        
+
+ Vector   38  Occ=0.000000D+00  E= 9.312570D-01
+              MO Center= -1.8D-01, -4.5D-02, -1.0D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.172097   1 C  py               17     -1.138125   2 C  py        
+    16      1.060382   2 C  px               48      1.052007  10 C  pz        
+    30     -0.817719   6 C  s                46     -0.748164  10 C  px        
+    47      0.733036  10 C  py                9      0.704157   1 C  pz        
+    22     -0.690805   4 H  s                50     -0.688859  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.803263D-01
+              MO Center= -6.7D-01,  1.7D-02, -3.1D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.944914   2 C  px               30     -0.850907   6 C  s         
+    18      0.695475   2 C  pz                9     -0.606288   1 C  pz        
+     8      0.596902   1 C  py               20     -0.583664   3 H  s         
+    19      0.521985   3 H  s                50     -0.524067  11 H  s         
+    38      0.495823   9 H  s                46     -0.486289  10 C  px        
+
+ Vector   40  Occ=0.000000D+00  E= 9.920507D-01
+              MO Center=  2.1D-01,  1.5D-01, -1.1D-01, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.456785  10 C  px               17     -1.022373   2 C  py        
+    52     -0.931581  12 H  s                16     -0.904898   2 C  px        
+     9     -0.791398   1 C  pz                6     -0.778886   1 C  s         
+     8      0.726115   1 C  py               37     -0.709330   8 H  s         
+    42     -0.705144  10 C  px               45      0.686920  10 C  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.041456D+00
+              MO Center= -5.7D-01,  1.4D-02, -2.9D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.800867   3 H  s                18      0.686114   2 C  pz        
+    19     -0.597951   3 H  s                39      0.575981   9 H  s         
+    50     -0.539794  11 H  s                37     -0.536961   8 H  s         
+    31      0.519305   6 C  px               21      0.509250   4 H  s         
+    49      0.495347  11 H  s                38     -0.478449   9 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.058467D+00
+              MO Center=  6.5D-01, -4.5D-01,  4.3D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.364644   6 C  py               37     -1.244960   8 H  s         
+    35      1.217112   7 H  s                31      0.917763   6 C  px        
+    46     -0.784169  10 C  px               22      0.759004   4 H  s         
+    28     -0.667721   6 C  py                8     -0.597848   1 C  py        
+    52      0.564878  12 H  s                33     -0.540716   6 C  pz        
+
+ Vector   43  Occ=0.000000D+00  E= 1.083522D+00
+              MO Center= -1.9D-01,  2.2D-02, -5.6D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.875668   9 H  s                20     -0.770459   3 H  s         
+    51      0.692743  12 H  s                16      0.629821   2 C  px        
+    19      0.586135   3 H  s                38     -0.578877   9 H  s         
+    23     -0.537054   5 H  s                52     -0.503396  12 H  s         
+    46     -0.494396  10 C  px                6      0.461281   1 C  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.086355D+00
+              MO Center= -7.8D-01,  1.1D-01, -3.4D-02, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      0.827082   4 H  s                50     -0.705624  11 H  s         
+    39      0.698872   9 H  s                21     -0.654645   4 H  s         
+    49      0.623349  11 H  s                23      0.585982   5 H  s         
+     9     -0.579049   1 C  pz               32     -0.572029   6 C  py        
+    20     -0.506108   3 H  s                24     -0.448798   5 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.118098D+00
+              MO Center= -2.6D-01, -4.5D-01,  2.2D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.139334   5 H  s                23     -0.790988   5 H  s         
+    30      0.618294   6 C  s                51     -0.610711  12 H  s         
+    35     -0.597052   7 H  s                 6     -0.548376   1 C  s         
+    52      0.496799  12 H  s                16     -0.444401   2 C  px        
+    49      0.445595  11 H  s                 9     -0.432009   1 C  pz        
+
+ Vector   46  Occ=0.000000D+00  E= 1.142510D+00
+              MO Center=  3.7D-01,  5.1D-01, -2.6D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.112822  10 C  py               52     -1.043993  12 H  s         
+    17      0.947941   2 C  py               16     -0.914757   2 C  px        
+    31     -0.802555   6 C  px               18     -0.655706   2 C  pz        
+    37      0.645734   8 H  s                50     -0.592078  11 H  s         
+    32      0.559897   6 C  py                6     -0.539751   1 C  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.169074D+00
+              MO Center= -1.1D-01, -2.1D-01,  5.8D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.518672   2 C  px               30     -1.539619   6 C  s         
+    31      1.287352   6 C  px               17     -1.184920   2 C  py        
+    18      1.009945   2 C  pz               45      0.944999  10 C  s         
+     8      0.849659   1 C  py               35     -0.632367   7 H  s         
+    12     -0.606454   2 C  px               15      0.594232   2 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.431663D+00
+              MO Center=  5.1D-01, -3.5D-01,  2.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.367780   6 C  s                26     -1.272437   6 C  s         
+    11     -0.930300   2 C  s                15      0.889249   2 C  s         
+    16     -0.852997   2 C  px               37     -0.633304   8 H  s         
+    35     -0.622227   7 H  s                 2     -0.556192   1 C  s         
+    41     -0.504127  10 C  s                45      0.491580  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.512845D+00
+              MO Center=  6.8D-01, -4.6D-01,  3.4D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.139020   2 C  py               16      2.256801   2 C  px        
+    32     -2.238811   6 C  py               45     -1.659550  10 C  s         
+    31     -1.472200   6 C  px                6      1.364260   1 C  s         
+    18     -1.366946   2 C  pz               33      1.042672   6 C  pz        
+     7      0.832485   1 C  px               35     -0.803565   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.757209D+00
+              MO Center=  3.9D-01, -2.5D-01,  1.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.534566   6 C  s                 6     -2.245464   1 C  s         
+    45     -1.803886  10 C  s                16     -1.749267   2 C  px        
+    15     -1.517489   2 C  s                26     -1.267677   6 C  s         
+     2      1.024955   1 C  s                41      0.977666  10 C  s         
+    31     -0.822769   6 C  px               32      0.705834   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.895157D+00
+              MO Center=  1.9D-01,  3.4D-02,  4.3D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.169964   2 C  s                45     -2.980184  10 C  s         
+    30     -2.536786   6 C  s                 6     -2.044604   1 C  s         
+    11     -1.657713   2 C  s                41      1.057183  10 C  s         
+     2      0.715836   1 C  s                31      0.677837   6 C  px        
+    47      0.606672  10 C  py               16      0.578540   2 C  px        
+
+ Vector   52  Occ=0.000000D+00  E= 2.050523D+00
+              MO Center= -5.8D-01,  5.3D-02, -1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.371052   1 C  s                45     -3.803071  10 C  s         
+    17      2.218331   2 C  py               16      1.715281   2 C  px        
+     2     -1.566613   1 C  s                41      1.427730  10 C  s         
+     7      0.833076   1 C  px               18     -0.833988   2 C  pz        
+    47      0.827234  10 C  py               32     -0.749146   6 C  py        
 
 
  center of mass
  --------------
- x =   0.15983261 y =  -0.23433898 z =   0.09667384
+ x =   0.15984066 y =  -0.23433873 z =   0.09667587
 
  moments of inertia (a.u.)
  ------------------
-         207.983222901913         -23.430180882556         -21.395099275293
-         -23.430180882556         245.513443647408          72.987732962335
-         -21.395099275293          72.987732962335         339.828246194294
+         207.983956104604         -23.429617569538         -21.396000742963
+         -23.429617569538         245.513687020874          72.987879029002
+         -21.396000742963          72.987879029002         339.828450068993
 
      Multipole analysis of the density
      ---------------------------------
@@ -42736,19 +69087,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.164652     -2.097321     -2.097321      4.029990
-     1   0 1 0      0.055548      3.589792      3.589792     -7.124036
-     1   0 0 1     -0.084757     -1.266609     -1.266609      2.448460
+     1   1 0 0     -0.164631     -2.097413     -2.097413      4.030195
+     1   0 1 0      0.055549      3.589789      3.589789     -7.124030
+     1   0 0 1     -0.084731     -1.266621     -1.266621      2.448512
 
-     2   2 0 0    -19.185702    -71.035889    -71.035889    122.886075
-     2   1 1 0      0.444399     -7.283380     -7.283380     15.011158
-     2   1 0 1      0.027394     -6.499555     -6.499555     13.026504
-     2   0 2 0    -19.497653    -60.164283    -60.164283    100.830913
-     2   0 1 1     -0.438981     22.888126     22.888126    -46.215234
-     2   0 0 2    -20.474787    -30.246242    -30.246242     40.017697
+     2   2 0 0    -19.185667    -71.035806    -71.035806    122.885945
+     2   1 1 0      0.444386     -7.283198     -7.283198     15.010783
+     2   1 0 1      0.027382     -6.499818     -6.499818     13.027017
+     2   0 2 0    -19.497598    -60.164307    -60.164307    100.831016
+     2   0 1 1     -0.438963     22.888138     22.888138    -46.215238
+     2   0 0 2    -20.474847    -30.246377    -30.246377     40.017908
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -42769,48 +69181,74 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.256919  -1.553767   0.345834   -0.000408   0.000175  -0.003106
-   2 C       0.301448  -0.279977   0.237847   -0.001992   0.003546  -0.011450
-   3 H      -2.913446  -2.092263  -1.548608   -0.001566  -0.000949   0.000908
-   4 H      -3.677265  -0.276819   1.139428    0.001436  -0.001143  -0.001308
-   5 H      -2.171452  -3.253443   1.504405    0.000968   0.002929  -0.001676
-   6 C       2.410654  -1.315244   1.113751   -0.001789  -0.000252  -0.009728
-   7 H       2.374475  -3.040161   2.194089   -0.002484   0.007799   0.000483
-   8 H       4.208724  -0.352018   0.924277   -0.001671   0.000810  -0.001115
-   9 H       0.054780   1.338775  -3.103104    0.009589  -0.026835   0.006601
-  10 C       0.367775   2.148178  -1.201523   -0.003519   0.007143   0.008160
-  11 H      -1.016548   3.518021  -0.459480    0.002193   0.005158   0.013154
-  12 H       2.232977   3.038730  -1.177996   -0.000757   0.001619  -0.000923
+   1 C      -2.256908  -1.553765   0.345831   -0.000406   0.000175  -0.003103
+   2 C       0.301466  -0.279986   0.237840   -0.001989   0.003542  -0.011450
+   3 H      -2.913451  -2.092261  -1.548621   -0.001568  -0.000950   0.000905
+   4 H      -3.677257  -0.276811   1.139430    0.001434  -0.001142  -0.001307
+   5 H      -2.171444  -3.253440   1.504398    0.000969   0.002929  -0.001677
+   6 C       2.410667  -1.315244   1.113770   -0.001780  -0.000255  -0.009722
+   7 H       2.374463  -3.040157   2.194080   -0.002485   0.007804   0.000479
+   8 H       4.208709  -0.352017   0.924284   -0.001679   0.000808  -0.001116
+   9 H       0.054766   1.338767  -3.103106    0.009589  -0.026836   0.006600
+  10 C       0.367773   2.148187  -1.201521   -0.003517   0.007149   0.008159
+  11 H      -1.016554   3.518021  -0.459462    0.002192   0.005159   0.013154
+  12 H       2.232971   3.038720  -1.178003   -0.000760   0.001617  -0.000922
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     9
- neb: final energy  -156.36398191540411     
- neb: sum0,sum0_old=   1.8524275354174311E-002   2.3645957845693122E-002                    1 T  0.10000000000000002     
+ neb: final energy  -156.36398154099425     
+ neb: sum0a,sum0b,sum0,sum0_old=   2.3643315647987377E-002   1.8520864930529915E-002   1.8520864930529915E-002   2.3643315647987377E-002                    1 T  0.10000000000000002     
+ neb: imax,Gmax=                  171   2.9614965857988954E-002
 
  neb: Path Energy #                    7
- ----------------------------
- neb:                     1  -156.37324321739513     
- neb:                     2  -156.36402496108167     
- neb:                     3  -156.33279020625747     
- neb:                     4  -156.26773695278592     
- neb:                     5  -156.20147279488640     
- neb:                     6  -156.20119310666840     
- neb:                     7  -156.26721747907584     
- neb:                     8  -156.33255623541163     
- neb:                     9  -156.36398191540411     
- neb:                    10  -156.37324274682101     
+ neb: ----------------------------
+ neb:                     1  -156.37324303279348     
+ neb:                     2  -156.36402429688837     
+ neb:                     3  -156.33278888665478     
+ neb:                     4  -156.26773467571417     
+ neb:                     5  -156.20147426478297     
+ neb:                     6  -156.20119490773274     
+ neb:                     7  -156.26721651831900     
+ neb:                     8  -156.33255600257678     
+ neb:                     9  -156.36398154099425     
+ neb:                    10  -156.37324256572685     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.156E+03                                       *        *                           
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                    *                            *                 
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                           *                                              *        
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                 *                                                                *
+ neb: -0.156E+03 *                                                                         *
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.550E+01                            0.100E+02
+ neb:                                            Path
 
-
- XYZ FILE for bead_list:bead_list                                         
+ XYZ FILE for bead_list:bead                                              
  ------------------------------------------
                    12
- energy=  -156.37324321739513     
+energy=   -156.373243
 C          -1.300280   -0.634751    0.116911
 C           0.005174    0.129343    0.001902
 H          -1.454897   -1.265552   -0.768832
@@ -42824,119 +69262,119 @@ C           0.058497    1.462640    0.021371
 H          -0.837380    2.067801    0.121336
 H           0.999949    1.996997   -0.061952
                    12
- energy=  -156.36402496108167     
-C          -1.285766   -0.659826    0.133178
-C           0.011695    0.114632    0.046467
-H          -1.465590   -1.241955   -0.780979
-H          -2.127213    0.017118    0.276738
-H          -1.258389   -1.369987    0.965544
-C           1.242297   -0.724252   -0.072898
-H           1.326034   -1.443030    0.759257
-H           2.158580   -0.127702   -0.102434
-H           1.050831   -1.112474   -1.090515
-C           0.075461    1.436174   -0.054404
-H          -0.803227    2.049571    0.055777
-H           1.030413    1.939881   -0.152178
+energy=   -156.364024
+C          -1.285760   -0.659823    0.133174
+C           0.011697    0.114643    0.046455
+H          -1.465588   -1.241962   -0.780985
+H          -2.127207    0.017118    0.276736
+H          -1.258380   -1.369985    0.965546
+C           1.242298   -0.724255   -0.072897
+H           1.326027   -1.443024    0.759272
+H           2.158573   -0.127704   -0.102437
+H           1.050822   -1.112476   -1.090516
+C           0.075463    1.436186   -0.054393
+H          -0.803226    2.049562    0.055772
+H           1.030409    1.939872   -0.152174
                    12
- energy=  -156.33279020625747     
-C          -1.272265   -0.686655    0.147700
-C           0.017795    0.098241    0.081985
-H          -1.478684   -1.217320   -0.791397
-H          -2.099584   -0.011223    0.340732
-H          -1.235798   -1.440066    0.937115
-C           1.242639   -0.723512   -0.017694
-H           1.305860   -1.478593    0.800391
-H           2.167435   -0.136052    0.009958
-H           0.921836   -0.836578   -1.135122
-C           0.092710    1.402667   -0.137129
-H          -0.766836    2.027265   -0.008771
-H           1.060019    1.879978   -0.244215
+energy=   -156.332789
+C          -1.272265   -0.686656    0.147692
+C           0.017792    0.098244    0.081968
+H          -1.478686   -1.217327   -0.791400
+H          -2.099580   -0.011223    0.340730
+H          -1.235791   -1.440063    0.937117
+C           1.242637   -0.723513   -0.017695
+H           1.305856   -1.478581    0.800408
+H           2.167432   -0.136052    0.009954
+H           0.921831   -0.836580   -1.135118
+C           0.092713    1.402667   -0.137119
+H          -0.766837    2.027261   -0.008775
+H           1.060023    1.879974   -0.244209
                    12
- energy=  -156.26773695278592     
-C          -1.259699   -0.712855    0.154572
-C           0.034595    0.068999    0.077042
-H          -1.494489   -1.198022   -0.798730
-H          -2.071117   -0.035590    0.395038
-H          -1.215371   -1.497569    0.910962
-C           1.258594   -0.727153    0.071439
-H           1.294284   -1.510880    0.867032
-H           2.182210   -0.144131    0.106899
-H           0.765992   -0.564529   -1.198300
-C           0.108095    1.368223   -0.221344
-H          -0.732996    2.002782   -0.059292
-H           1.085028    1.828877   -0.321766
+energy=   -156.267735
+C          -1.259697   -0.712854    0.154563
+C           0.034592    0.068999    0.077016
+H          -1.494490   -1.198030   -0.798733
+H          -2.071111   -0.035590    0.395034
+H          -1.215362   -1.497564    0.910966
+C           1.258592   -0.727164    0.071429
+H           1.294280   -1.510865    0.867057
+H           2.182205   -0.144130    0.106892
+H           0.765980   -0.564523   -1.198283
+C           0.108101    1.368230   -0.221329
+H          -0.732993    2.002773   -0.059299
+H           1.085030    1.828871   -0.321760
                    12
- energy=  -156.20147279488640     
-C          -1.249778   -0.734816    0.155152
-C           0.071911    0.011250    0.029691
-H          -1.508777   -1.186253   -0.802423
-H          -2.047324   -0.051087    0.430511
-H          -1.201635   -1.535149    0.893025
-C           1.287474   -0.738482    0.198221
-H           1.290935   -1.539286    0.936289
-H           2.197715   -0.152204    0.172856
-H           0.594919   -0.312649   -1.260968
-C           0.122200    1.341784   -0.306256
-H          -0.705940    1.979828   -0.090841
-H           1.103427    1.795217   -0.371705
+energy=   -156.201474
+C          -1.249776   -0.734816    0.155140
+C           0.071913    0.011246    0.029642
+H          -1.508780   -1.186262   -0.802423
+H          -2.047318   -0.051086    0.430508
+H          -1.201627   -1.535144    0.893030
+C           1.287473   -0.738500    0.198196
+H           1.290931   -1.539273    0.936324
+H           2.197715   -0.152202    0.172855
+H           0.594894   -0.312628   -1.260935
+C           0.122210    1.341787   -0.306235
+H          -0.705937    1.979817   -0.090849
+H           1.103426    1.795212   -0.371699
                    12
- energy=  -156.20119310666840     
-C          -1.239668   -0.752771    0.160610
-C           0.114021   -0.063571    0.051568
-H          -1.515433   -1.174478   -0.805786
-H          -2.029638   -0.062385    0.454886
-H          -1.196440   -1.564343    0.880964
-C           1.286940   -0.727011    0.318580
-H           1.290315   -1.563329    0.981748
-H           2.204645   -0.161146    0.217515
-H           0.456221   -0.066253   -1.335263
-C           0.142368    1.295787   -0.416049
-H          -0.675680    1.950737   -0.120312
-H           1.117475    1.766914   -0.404908
+energy=   -156.201195
+C          -1.239663   -0.752773    0.160600
+C           0.114030   -0.063590    0.051537
+H          -1.515439   -1.174478   -0.805789
+H          -2.029632   -0.062379    0.454888
+H          -1.196436   -1.564339    0.880961
+C           1.286941   -0.726997    0.318595
+H           1.290310   -1.563322    0.981738
+H           2.204639   -0.161143    0.217515
+H           0.456216   -0.066260   -1.335230
+C           0.142362    1.295778   -0.416079
+H          -0.675680    1.950742   -0.120279
+H           1.117478    1.766913   -0.404904
                    12
- energy=  -156.26721747907584     
-C          -1.227467   -0.770089    0.172101
-C           0.128248   -0.097572    0.126946
-H          -1.517901   -1.156498   -0.810592
-H          -2.011476   -0.081536    0.489966
-H          -1.188663   -1.604736    0.862607
-C           1.279678   -0.712890    0.407192
-H           1.286027   -1.581384    1.025121
-H           2.209345   -0.168607    0.279951
-H           0.334537    0.203395   -1.430711
-C           0.166294    1.213388   -0.514793
-H          -0.634677    1.911646   -0.169434
-H           1.131182    1.723034   -0.454801
+energy=   -156.267217
+C          -1.227462   -0.770091    0.172096
+C           0.128254   -0.097582    0.126935
+H          -1.517905   -1.156497   -0.810598
+H          -2.011470   -0.081532    0.489968
+H          -1.188660   -1.604734    0.862603
+C           1.279682   -0.712884    0.407206
+H           1.286022   -1.581382    1.025113
+H           2.209340   -0.168603    0.279954
+H           0.334529    0.203393   -1.430706
+C           0.166289    1.213388   -0.514798
+H          -0.634676    1.911647   -0.169415
+H           1.131184    1.723028   -0.454805
                    12
- energy=  -156.33255623541163     
-C          -1.211834   -0.793989    0.180627
-C           0.141154   -0.121183    0.148209
-H          -1.526518   -1.132572   -0.815616
-H          -1.982949   -0.110934    0.542422
-H          -1.171876   -1.660556    0.832847
-C           1.278353   -0.703536    0.498841
-H           1.274578   -1.597494    1.087088
-H           2.217720   -0.176841    0.375604
-H           0.188511    0.469801   -1.530480
-C           0.182062    1.160494   -0.587363
-H          -0.586814    1.878429   -0.216950
-H           1.152741    1.666532   -0.531676
+energy=   -156.332556
+C          -1.211829   -0.793988    0.180626
+C           0.141158   -0.121183    0.148207
+H          -1.526521   -1.132572   -0.815618
+H          -1.982945   -0.110936    0.542422
+H          -1.171873   -1.660557    0.832844
+C           1.278350   -0.703536    0.498840
+H           1.274576   -1.597497    1.087092
+H           2.217721   -0.176838    0.375611
+H           0.188503    0.469803   -1.530487
+C           0.182061    1.160499   -0.587356
+H          -0.586814    1.878429   -0.216948
+H           1.152742    1.666529   -0.531681
                    12
- energy=  -156.36398191540411     
-C          -1.194309   -0.822218    0.183007
-C           0.159519   -0.148157    0.125863
-H          -1.541729   -1.107177   -0.819488
-H          -1.945924   -0.146486    0.602959
-H          -1.149083   -1.721647    0.796097
-C           1.275663   -0.695997    0.589371
-H           1.256517   -1.608783    1.161061
-H           2.227160   -0.186280    0.489106
-H           0.028988    0.708449   -1.642091
-C           0.194618    1.136766   -0.635818
-H          -0.537934    1.861656   -0.243146
-H           1.181640    1.608026   -0.623369
+energy=   -156.363982
+C          -1.194304   -0.822217    0.183006
+C           0.159529   -0.148162    0.125859
+H          -1.541731   -1.107177   -0.819494
+H          -1.945920   -0.146482    0.602960
+H          -1.149078   -1.721646    0.796093
+C           1.275669   -0.695997    0.589381
+H           1.256511   -1.608781    1.161057
+H           2.227152   -0.186279    0.489110
+H           0.028981    0.708445   -1.642092
+C           0.194617    1.136771   -0.635817
+H          -0.537937    1.861656   -0.243137
+H           1.181637    1.608021   -0.623372
                    12
- energy=  -156.37324274682101     
+energy=   -156.373243
 C          -1.178322   -0.851261    0.183347
 C           0.178548   -0.178682    0.094844
 H          -1.557872   -1.083366   -0.820835
@@ -42950,14 +69388,14 @@ C           0.205069    1.115551   -0.696073
 H          -0.484929    1.848265   -0.256349
 H           1.208645    1.550506   -0.716648
 
- neb: imax,Gmax=                  171   2.9619927870665932E-002
       
      NEB Method
-     algorithm      =         0
+     algorithm      =         3 (QN Fixed Point - Damped Verlet)
      maxiter        =        10
      nbeads         =        10
      nhist          =        10
      natoms         =        12
+     system type    =         0
      stepsize       = 0.100E+00
      trust          = 0.100E+00
      kbeads         = 0.100E+00
@@ -42965,17 +69403,20 @@ H           1.208645    1.550506   -0.716648
      Grms tolerance = 0.300E-03
      Xmax tolerance = 0.180E-03
      Xrms tolerance = 0.120E-03
+     First Replica  = frozen
+     Last Replica   = frozen
       
 
      Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
      ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb    7    -156.300981    -156.201473    -156.373243    -156.201193  0.29620  0.00378  0.00368  0.29651   4338.2
+@neb    7    -156.300980    -156.201474    -156.373243    -156.201195  0.02961  0.00717  0.00697  0.02966     51.3
                                                                     
 
- neb: iteration #                    8                    8
+ it,converged=                    7 F
+ neb: iteration #                    8
  neb: using fixed point
- neb: |<s|s>|,<g|s>=  0.13370262007390324       0.17826461016315845     
- neb: running internal beads
+ neb: |<s|s>|,<g|s>=  0.13368539140444130       0.17822690414636519     
+ neb: taking fixed point step, running internal beads
  neb: running bead                     2
 
                                  NWChem DFT Module
@@ -42985,6 +69426,16 @@ H           1.208645    1.550506   -0.716648
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -43001,9 +69452,9 @@ H           1.208645    1.550506   -0.716648
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -43032,7 +69483,7 @@ H           1.208645    1.550506   -0.716648
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -43044,314 +69495,572 @@ H           1.208645    1.550506   -0.716648
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    292.9
-   Time prior to 1st pass:    292.9
+   Time after variat. SCF:     51.6
+   Time prior to 1st pass:     51.6
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215556
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.926D+05 #integrals = 8.782D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1149543
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3647354616 -2.76D+02  2.85D-04  1.43D-04   293.7
- d= 0,ls=0.0,diis     2   -156.3647619317 -2.65D-05  6.09D-05  3.28D-06   294.0
- d= 0,ls=0.0,diis     3   -156.3647620559 -1.24D-07  2.64D-05  3.45D-06   294.3
- d= 0,ls=0.0,diis     4   -156.3647624792 -4.23D-07  6.60D-06  5.56D-08   294.6
- d= 0,ls=0.0,diis     5   -156.3647624819 -2.71D-09  2.84D-06  4.29D-08   294.9
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3647624876 -5.73D-09  4.01D-07  1.73D-10   295.2
- d= 0,ls=0.0,diis     7   -156.3647624877 -3.21D-11  9.83D-08  5.99D-12   295.5
+ d= 0,ls=0.0,diis     1   -156.3647347044 -2.76D+02  2.86D-04  1.43D-04    51.7
+ d= 0,ls=0.0,diis     2   -156.3647611726 -2.65D-05  6.09D-05  3.29D-06    51.7
+ d= 0,ls=0.0,diis     3   -156.3647612959 -1.23D-07  2.65D-05  3.47D-06    51.8
+ d= 0,ls=0.0,diis     4   -156.3647617215 -4.26D-07  6.58D-06  5.50D-08    51.8
 
 
-         Total DFT energy =     -156.364762487663
-      One electron energy =     -446.339682257500
-           Coulomb energy =      194.449694569398
-    Exchange-Corr. energy =      -24.609878682622
- Nuclear repulsion energy =      120.135103883062
+         Total DFT energy =     -156.364761721486
+      One electron energy =     -446.339570468070
+           Coulomb energy =      194.449518277639
+    Exchange-Corr. energy =      -24.609875046510
+ Nuclear repulsion energy =      120.135165515455
 
- Numeric. integr. density =       32.000000843418
+ Numeric. integr. density =       32.000000841148
 
-     Total iterative time =      2.6s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009682D+01
+ Vector    1  Occ=2.000000D+00  E=-1.012593D+01
+              MO Center=  9.8D-03,  1.2D-01,  5.2D-02, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985305   2 C  s                11      0.110315   2 C  s         
+    15     -0.096656   2 C  s                45      0.033827  10 C  s         
+     1     -0.028435   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011330D+01
+              MO Center= -1.2D+00, -6.6D-01,  1.3D-01, r^2= 1.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.973422   1 C  s                25     -0.157828   6 C  s         
+     2      0.111555   1 C  s                 6     -0.095400   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011159D+01
+              MO Center=  1.2D+00, -7.2D-01, -6.9D-02, r^2= 1.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.973324   6 C  s                 1      0.156440   1 C  s         
+    26      0.110883   6 C  s                30     -0.092353   6 C  s         
+    10      0.026390   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009678D+01
               MO Center=  7.5D-02,  1.4D+00, -5.3D-02, r^2= 3.0D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985225  10 C  s         
+    40      0.985227  10 C  s                41      0.106674  10 C  s         
+    45     -0.082009  10 C  s                15      0.025689   2 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.090389D-01
+ Vector    5  Occ=2.000000D+00  E=-8.090469D-01
               MO Center=  5.9D-02,  2.4D-02, -1.9D-03, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.333122   2 C  s                30      0.251641   6 C  s         
-     6      0.224102   1 C  s                45      0.192428  10 C  s         
-    11      0.170943   2 C  s                10     -0.162879   2 C  s         
+    15      0.333130   2 C  s                30      0.251664   6 C  s         
+     6      0.224100   1 C  s                45      0.192397  10 C  s         
+    11      0.170946   2 C  s                10     -0.162881   2 C  s         
+    41      0.110857  10 C  s                25     -0.104982   6 C  s         
+    26      0.103507   6 C  s                40     -0.100301  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.921519D-01
+ Vector    6  Occ=2.000000D+00  E=-6.921589D-01
               MO Center= -3.1D-01, -5.9D-01,  4.2D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.513222   1 C  s                30     -0.406449   6 C  s         
-     1     -0.167263   1 C  s                 2      0.157895   1 C  s         
+     6      0.513178   1 C  s                30     -0.406529   6 C  s         
+     1     -0.167249   1 C  s                 2      0.157881   1 C  s         
+    12     -0.147429   2 C  px               25      0.132324   6 C  s         
+    26     -0.124114   6 C  s                21      0.101871   4 H  s         
+    19      0.094502   3 H  s                23      0.094520   5 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.783429D-01
+ Vector    7  Occ=2.000000D+00  E=-6.783428D-01
               MO Center=  2.1D-01,  4.0D-01, -2.1D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.415802  10 C  s                30     -0.347380   6 C  s         
-     6     -0.210805   1 C  s                13      0.200572   2 C  py        
-    41      0.174089  10 C  s                40     -0.165708  10 C  s         
+    45      0.415799  10 C  s                30     -0.347282   6 C  s         
+     6     -0.210912   1 C  s                13      0.200587   2 C  py        
+    41      0.174094  10 C  s                40     -0.165714  10 C  s         
+    25      0.113324   6 C  s                26     -0.108649   6 C  s         
+    49      0.099265  11 H  s                51      0.093018  12 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.175917D-01
+ Vector    8  Occ=2.000000D+00  E=-5.175911D-01
               MO Center=  6.4D-02,  4.0D-01,  1.1D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.470884   2 C  s                45     -0.274214  10 C  s         
-    30     -0.207788   6 C  s                43     -0.208118  10 C  py        
-     6     -0.185812   1 C  s                 3      0.151727   1 C  px        
-    27     -0.150722   6 C  px        
+    15      0.470887   2 C  s                45     -0.274215  10 C  s         
+    30     -0.207794   6 C  s                43     -0.208078  10 C  py        
+     6     -0.185820   1 C  s                 3      0.151744   1 C  px        
+    27     -0.150747   6 C  px               11      0.136503   2 C  s         
+    10     -0.133484   2 C  s                51     -0.126775  12 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.516497D-01
+ Vector    9  Occ=2.000000D+00  E=-4.516510D-01
               MO Center=  8.4D-02,  2.7D-01,  4.0D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.253904  10 C  px               12      0.187930   2 C  px        
-     4     -0.163498   1 C  py               46      0.161021  10 C  px        
-    28      0.150038   6 C  py        
+    42      0.253838  10 C  px               12      0.187921   2 C  px        
+     4     -0.163504   1 C  py               46      0.160970  10 C  px        
+    28      0.150031   6 C  py               16      0.142356   2 C  px        
+    49     -0.138591  11 H  s                34     -0.137728   7 H  s         
+    51      0.132981  12 H  s                30     -0.124254   6 C  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.452066D-01
-              MO Center=  7.7D-02,  1.9D-01, -5.1D-03, r^2= 3.4D+00
+ Vector   10  Occ=2.000000D+00  E=-4.452093D-01
+              MO Center=  7.7D-02,  1.9D-01, -5.2D-03, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.228939   2 C  py               43     -0.227978  10 C  py        
-    27      0.197854   6 C  px                3     -0.181221   1 C  px        
-    17      0.158940   2 C  py        
+    13      0.228921   2 C  py               43     -0.227990  10 C  py        
+    27      0.197827   6 C  px                3     -0.181199   1 C  px        
+    17      0.158936   2 C  py               36      0.148935   8 H  s         
+    45     -0.144916  10 C  s                21      0.137976   4 H  s         
+    31      0.137224   6 C  px               47     -0.127872  10 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.394022D-01
-              MO Center=  1.5D-01, -5.6D-01, -3.4D-02, r^2= 3.0D+00
+ Vector   11  Occ=2.000000D+00  E=-4.394094D-01
+              MO Center=  1.5D-01, -5.5D-01, -3.4D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.259644   6 C  pz                5      0.190688   1 C  pz        
-    33      0.188249   6 C  pz               38     -0.170019   9 H  s         
+    29      0.259617   6 C  pz                5      0.190648   1 C  pz        
+    33      0.188228   6 C  pz               38     -0.170009   9 H  s         
+    39     -0.149222   9 H  s                14      0.138908   2 C  pz        
+     9      0.138159   1 C  pz               23      0.137629   5 H  s         
+    24      0.122196   5 H  s                42      0.116285  10 C  px        
 
- Vector   12  Occ=2.000000D+00  E=-3.907490D-01
+ Vector   12  Occ=2.000000D+00  E=-3.907554D-01
               MO Center= -4.6D-01, -9.1D-01, -2.9D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.314121   1 C  pz                9      0.249839   1 C  pz        
-    29     -0.226312   6 C  pz               19     -0.201693   3 H  s         
-    20     -0.186068   3 H  s                33     -0.185909   6 C  pz        
+     5      0.314131   1 C  pz                9      0.249847   1 C  pz        
+    29     -0.226301   6 C  pz               19     -0.201699   3 H  s         
+    20     -0.186073   3 H  s                33     -0.185901   6 C  pz        
+    23      0.149687   5 H  s                34     -0.137046   7 H  s         
+    24      0.133963   5 H  s                38      0.134057   9 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.701435D-01
+ Vector   13  Occ=2.000000D+00  E=-3.701446D-01
               MO Center= -6.4D-01, -4.3D-02,  1.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.285245   1 C  py                8      0.226538   1 C  py        
-    21      0.198519   4 H  s                22      0.185687   4 H  s         
-    42      0.185146  10 C  px        
+     4      0.285220   1 C  py                8      0.226523   1 C  py        
+    21      0.198532   4 H  s                22      0.185698   4 H  s         
+    42      0.185140  10 C  px               23     -0.143490   5 H  s         
+    24     -0.141485   5 H  s                51      0.141288  12 H  s         
+    52      0.141584  12 H  s                27     -0.140171   6 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.555326D-01
+ Vector   14  Occ=2.000000D+00  E=-3.555392D-01
               MO Center=  6.6D-01, -3.4D-01, -2.9D-03, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.263528   6 C  py               13     -0.230448   2 C  py        
-    32      0.215540   6 C  py               43      0.202326  10 C  py        
-    37      0.196055   8 H  s                36      0.191318   8 H  s         
-     3      0.164550   1 C  px        
+    28      0.263520   6 C  py               13     -0.230475   2 C  py        
+    32      0.215533   6 C  py               43      0.202348  10 C  py        
+    37      0.196034   8 H  s                36      0.191304   8 H  s         
+     3      0.164541   1 C  px               17     -0.142789   2 C  py        
+    35     -0.137404   7 H  s                34     -0.126568   7 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.324829D-01
+ Vector   15  Occ=2.000000D+00  E=-3.324871D-01
               MO Center=  1.0D-01,  2.6D-01, -6.9D-03, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.284812   2 C  px                3     -0.209041   1 C  px        
-    27     -0.205618   6 C  px               16      0.200983   2 C  px        
-    28      0.188190   6 C  py               42     -0.185009  10 C  px        
-    50      0.174654  11 H  s                 7     -0.171287   1 C  px        
-    46     -0.157237  10 C  px               31     -0.156311   6 C  px        
+    12      0.284798   2 C  px                3     -0.209030   1 C  px        
+    27     -0.205601   6 C  px               16      0.200966   2 C  px        
+    28      0.188186   6 C  py               42     -0.185047  10 C  px        
+    50      0.174666  11 H  s                 7     -0.171280   1 C  px        
+    46     -0.157267  10 C  px               31     -0.156298   6 C  px        
 
- Vector   16  Occ=2.000000D+00  E=-2.397377D-01
+ Vector   16  Occ=2.000000D+00  E=-2.397362D-01
               MO Center=  3.9D-02,  6.3D-01, -3.8D-02, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.376181  10 C  pz               44      0.348273  10 C  pz        
-    18      0.315170   2 C  pz               14      0.308170   2 C  pz        
+    48      0.376160  10 C  pz               44      0.348255  10 C  pz        
+    18      0.315194   2 C  pz               14      0.308191   2 C  pz        
+    39      0.136608   9 H  s                20      0.127371   3 H  s         
+    24     -0.116763   5 H  s                35     -0.103604   7 H  s         
+    29     -0.092913   6 C  pz               38      0.091622   9 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.915326D-02
+ Vector   17  Occ=0.000000D+00  E= 3.915456D-02
               MO Center= -1.0D-02,  5.5D-01, -3.1D-02, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.639882  10 C  pz               18      0.634898   2 C  pz        
-    14      0.378161   2 C  pz               20      0.347738   3 H  s         
-    44     -0.336115  10 C  pz               39      0.272840   9 H  s         
-    24     -0.213641   5 H  s                35     -0.209606   7 H  s         
+    48     -0.639906  10 C  pz               18      0.634879   2 C  pz        
+    14      0.378153   2 C  pz               20      0.347738   3 H  s         
+    44     -0.336123  10 C  pz               39      0.272834   9 H  s         
+    24     -0.213648   5 H  s                35     -0.209615   7 H  s         
+     9      0.131703   1 C  pz               19      0.081429   3 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.168903D-01
+ Vector   18  Occ=0.000000D+00  E= 1.168873D-01
               MO Center=  9.4D-02, -5.1D-01, -5.1D-02, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.256359   6 C  s                 6      1.202826   1 C  s         
-    39     -0.735197   9 H  s                24     -0.660678   5 H  s         
-    35     -0.663416   7 H  s                20     -0.642008   3 H  s         
-    45      0.609233  10 C  s                37     -0.596773   8 H  s         
-    22     -0.585052   4 H  s                52     -0.497934  12 H  s         
+    30      1.256442   6 C  s                 6      1.202811   1 C  s         
+    39     -0.735326   9 H  s                24     -0.660719   5 H  s         
+    35     -0.663489   7 H  s                20     -0.642054   3 H  s         
+    45      0.609089  10 C  s                37     -0.596699   8 H  s         
+    22     -0.584963   4 H  s                52     -0.497787  12 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.522734D-01
-              MO Center=  3.0D-01, -2.0D-01, -7.7D-03, r^2= 5.6D+00
+ Vector   19  Occ=0.000000D+00  E= 1.522700D-01
+              MO Center=  3.0D-01, -1.9D-01, -7.7D-03, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.885555   8 H  s                22      0.854758   4 H  s         
-    32     -0.727526   6 C  py               39     -0.687757   9 H  s         
-    35     -0.647327   7 H  s                 8     -0.635657   1 C  py        
-    52      0.558603  12 H  s                47     -0.480240  10 C  py        
-    31     -0.443179   6 C  px               45     -0.442898  10 C  s         
+    37      0.885684   8 H  s                22      0.854906   4 H  s         
+    32     -0.727500   6 C  py               39     -0.687699   9 H  s         
+    35     -0.647205   7 H  s                 8     -0.635597   1 C  py        
+    52      0.558565  12 H  s                47     -0.480264  10 C  py        
+    31     -0.443243   6 C  px               45     -0.442875  10 C  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.691145D-01
+ Vector   20  Occ=0.000000D+00  E= 1.691168D-01
               MO Center= -2.0D-01,  7.1D-01,  9.1D-02, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.011984  11 H  s                52     -0.925342  12 H  s         
-    46      0.843680  10 C  px               22      0.740025   4 H  s         
-     7      0.677924   1 C  px               37     -0.490745   8 H  s         
-    31      0.482198   6 C  px               24     -0.451565   5 H  s         
-    35      0.381208   7 H  s                 6      0.343561   1 C  s         
+    50      1.011891  11 H  s                52     -0.925248  12 H  s         
+    46      0.843576  10 C  px               22      0.739986   4 H  s         
+     7      0.677942   1 C  px               37     -0.490741   8 H  s         
+    31      0.482223   6 C  px               24     -0.451728   5 H  s         
+    35      0.381352   7 H  s                 6      0.343839   1 C  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.823413D-01
+ Vector   21  Occ=0.000000D+00  E= 1.823359D-01
               MO Center= -2.2D-01, -9.2D-01,  2.3D-02, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.795992   1 C  s                30     -1.453806   6 C  s         
-    24     -1.016105   5 H  s                20     -0.847501   3 H  s         
-    39      0.783680   9 H  s                37      0.732000   8 H  s         
-    22     -0.620373   4 H  s                35      0.571487   7 H  s         
-     8     -0.322335   1 C  py               16      0.266448   2 C  px        
+     6      1.795866   1 C  s                30     -1.453739   6 C  s         
+    24     -1.016117   5 H  s                20     -0.847456   3 H  s         
+    39      0.783803   9 H  s                37      0.732123   8 H  s         
+    22     -0.620333   4 H  s                35      0.571219   7 H  s         
+     8     -0.322383   1 C  py               16      0.266376   2 C  px        
 
- Vector   22  Occ=0.000000D+00  E= 1.899607D-01
+ Vector   22  Occ=0.000000D+00  E= 1.899564D-01
               MO Center=  9.4D-02, -5.2D-01, -1.4D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.970727   6 C  pz               35     -0.932320   7 H  s         
-    39      0.917804   9 H  s                45      0.833374  10 C  s         
-    20      0.767883   3 H  s                 9      0.728612   1 C  pz        
-    24     -0.661293   5 H  s                52     -0.550814  12 H  s         
-    50     -0.511421  11 H  s                18     -0.474284   2 C  pz        
+    33      0.971054   6 C  pz               35     -0.932878   7 H  s         
+    39      0.917895   9 H  s                45      0.832302  10 C  s         
+    20      0.768167   3 H  s                 9      0.728873   1 C  pz        
+    24     -0.661466   5 H  s                52     -0.550236  12 H  s         
+    50     -0.510736  11 H  s                18     -0.474444   2 C  pz        
 
- Vector   23  Occ=0.000000D+00  E= 1.994040D-01
+ Vector   23  Occ=0.000000D+00  E= 1.994088D-01
               MO Center=  2.5D-01,  6.9D-01,  1.4D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.647675  10 C  s                30     -0.984091   6 C  s         
-    50     -0.983748  11 H  s                52     -0.953702  12 H  s         
-    37      0.759259   8 H  s                35      0.600869   7 H  s         
-     6     -0.575883   1 C  s                24      0.527760   5 H  s         
-     9     -0.489231   1 C  pz               33     -0.473189   6 C  pz        
+    45      1.648297  10 C  s                30     -0.984316   6 C  s         
+    50     -0.984137  11 H  s                52     -0.954149  12 H  s         
+    37      0.759357   8 H  s                35      0.600285   7 H  s         
+     6     -0.576233   1 C  s                24      0.527275   5 H  s         
+     9     -0.488653   1 C  pz               33     -0.472566   6 C  pz        
 
- Vector   24  Occ=0.000000D+00  E= 2.088129D-01
+ Vector   24  Occ=0.000000D+00  E= 2.088063D-01
               MO Center= -3.0D-01, -1.1D+00, -1.4D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.207478   3 H  s                 9      1.038032   1 C  pz        
-    39     -0.929049   9 H  s                24     -0.878051   5 H  s         
-    35      0.877863   7 H  s                33     -0.854358   6 C  pz        
-    15      0.370231   2 C  s                30     -0.303329   6 C  s         
-    22     -0.286376   4 H  s                 5      0.268291   1 C  pz        
+    20      1.207481   3 H  s                 9      1.038097   1 C  pz        
+    39     -0.928906   9 H  s                24     -0.878168   5 H  s         
+    35      0.877817   7 H  s                33     -0.854254   6 C  pz        
+    15      0.370265   2 C  s                30     -0.303409   6 C  s         
+    22     -0.286414   4 H  s                 5      0.268315   1 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.355999D-01
+ Vector   25  Occ=0.000000D+00  E= 2.356006D-01
               MO Center= -1.1D-01,  2.5D-01,  1.4D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.105024   4 H  s                37     -0.971592   8 H  s         
-     8     -0.869800   1 C  py               50     -0.855833  11 H  s         
-    32      0.847915   6 C  py               52      0.673499  12 H  s         
-    46     -0.629753  10 C  px               30      0.622572   6 C  s         
-    24     -0.614619   5 H  s                35      0.606381   7 H  s         
+    22      1.105015   4 H  s                37     -0.971543   8 H  s         
+     8     -0.869807   1 C  py               50     -0.855895  11 H  s         
+    32      0.847931   6 C  py               52      0.673506  12 H  s         
+    46     -0.629763  10 C  px               30      0.622724   6 C  s         
+    24     -0.614564   5 H  s                35      0.606321   7 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.572579D-01
+ Vector   26  Occ=0.000000D+00  E= 2.572492D-01
               MO Center= -7.9D-02, -3.6D-01, -6.7D-04, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.884987   2 C  s                30     -1.104750   6 C  s         
-     6     -1.081341   1 C  s                31      1.085550   6 C  px        
-     7     -0.997670   1 C  px               45     -0.746574  10 C  s         
-    17     -0.697082   2 C  py                8     -0.555110   1 C  py        
-    47      0.371531  10 C  py               39      0.368146   9 H  s         
+    15      2.884865   2 C  s                30     -1.104679   6 C  s         
+     6     -1.081297   1 C  s                31      1.085560   6 C  px        
+     7     -0.997655   1 C  px               45     -0.746652  10 C  s         
+    17     -0.697111   2 C  py                8     -0.555120   1 C  py        
+    47      0.371425  10 C  py               39      0.368150   9 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.450887D-01
-              MO Center=  1.2D-01,  1.9D-01, -5.7D-03, r^2= 4.9D+00
+ Vector   27  Occ=0.000000D+00  E= 3.450848D-01
+              MO Center=  1.2D-01,  1.9D-01, -5.8D-03, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.382317   2 C  px               46     -1.498433  10 C  px        
-    30     -1.287850   6 C  s                52      1.151778  12 H  s         
-     6      1.145702   1 C  s                50     -1.107610  11 H  s         
-     7      0.975391   1 C  px               31      0.976120   6 C  px        
-    32     -0.959819   6 C  py                8      0.901386   1 C  py        
+    16      2.382238   2 C  px               46     -1.498534  10 C  px        
+    30     -1.287768   6 C  s                52      1.151886  12 H  s         
+     6      1.145663   1 C  s                50     -1.107715  11 H  s         
+     7      0.975373   1 C  px               31      0.976074   6 C  px        
+    32     -0.959768   6 C  py                8      0.901350   1 C  py        
 
- Vector   28  Occ=0.000000D+00  E= 4.352342D-01
+ Vector   28  Occ=0.000000D+00  E= 4.352379D-01
               MO Center=  7.5D-02,  1.2D+00, -4.8D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.112265   2 C  py               45     -2.931630  10 C  s         
-    47      2.873781  10 C  py               15      2.338455   2 C  s         
-    31     -0.918016   6 C  px                7      0.840065   1 C  px        
-    37      0.657649   8 H  s                22      0.605583   4 H  s         
-     8     -0.450632   1 C  py                6      0.444960   1 C  s         
+    17      3.112242   2 C  py               45     -2.931670  10 C  s         
+    47      2.873799  10 C  py               15      2.338559   2 C  s         
+    31     -0.917980   6 C  px                7      0.840033   1 C  px        
+    37      0.657637   8 H  s                22      0.605573   4 H  s         
+     8     -0.450634   1 C  py                6      0.444936   1 C  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.492827D-01
+ Vector   29  Occ=0.000000D+00  E= 6.492770D-01
               MO Center= -2.3D-02, -6.1D-01,  3.2D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.639782   6 C  px                8      0.503774   1 C  py        
-     7     -0.491494   1 C  px               27     -0.471001   6 C  px        
-     3      0.435617   1 C  px               21     -0.361438   4 H  s         
-    36     -0.355076   8 H  s                15      0.345827   2 C  s         
-    43      0.318977  10 C  py                4     -0.309152   1 C  py        
+    31      0.639833   6 C  px                8      0.503735   1 C  py        
+     7     -0.491540   1 C  px               27     -0.471023   6 C  px        
+     3      0.435654   1 C  px               21     -0.361427   4 H  s         
+    36     -0.355079   8 H  s                15      0.345870   2 C  s         
+    43      0.318932  10 C  py                4     -0.309123   1 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.888548D-01
+              MO Center= -5.6D-01, -1.1D-01,  1.7D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.750016   1 C  px                8      0.709392   1 C  py        
+    46     -0.685391  10 C  px               32     -0.594873   6 C  py        
+     3     -0.492192   1 C  px               17      0.483728   2 C  py        
+     4     -0.477766   1 C  py               16      0.422709   2 C  px        
+    28      0.363312   6 C  py               42      0.356570  10 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.090382D-01
+              MO Center=  1.8D-01,  2.7D-01, -4.1D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.598117   6 C  px               44     -0.582546  10 C  pz        
+     9      0.578275   1 C  pz               48      0.571699  10 C  pz        
+    17     -0.524691   2 C  py               14     -0.470978   2 C  pz        
+    33      0.443262   6 C  pz               32     -0.363164   6 C  py        
+     5     -0.316304   1 C  pz               27     -0.296728   6 C  px        
+
+ Vector   32  Occ=0.000000D+00  E= 7.192853D-01
+              MO Center=  2.8D-01, -1.1D-01,  6.1D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.907566   2 C  py                7      0.759332   1 C  px        
+    31     -0.745010   6 C  px               15     -0.550580   2 C  s         
+    28     -0.479170   6 C  py               32      0.479288   6 C  py        
+    27      0.466196   6 C  px               45     -0.446472  10 C  s         
+    43      0.420601  10 C  py                3     -0.412581   1 C  px        
+
+ Vector   33  Occ=0.000000D+00  E= 7.680099D-01
+              MO Center=  1.3D-01, -4.1D-01,  6.3D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.139302   6 C  pz                9     -0.884417   1 C  pz        
+    29     -0.649693   6 C  pz                5      0.522339   1 C  pz        
+    17     -0.385085   2 C  py               38      0.340148   9 H  s         
+    19     -0.331239   3 H  s                23      0.309088   5 H  s         
+    48      0.294065  10 C  pz               30     -0.271388   6 C  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.188588D-01
+              MO Center=  1.4D-01,  4.6D-01,  5.6D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.888452   2 C  py               48      0.771718  10 C  pz        
+    44     -0.738350  10 C  pz               45     -0.711828  10 C  s         
+     8     -0.526720   1 C  py               33     -0.501609   6 C  pz        
+    18     -0.394355   2 C  pz               14      0.385908   2 C  pz        
+    30      0.385289   6 C  s                32     -0.381592   6 C  py        
+
+ Vector   35  Occ=0.000000D+00  E= 8.413416D-01
+              MO Center=  3.7D-01,  1.3D-01,  8.1D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.000691   2 C  px                7      0.669715   1 C  px        
+    12     -0.665656   2 C  px               45     -0.622242  10 C  s         
+    32     -0.571136   6 C  py               17      0.566045   2 C  py        
+     6      0.439632   1 C  s                31      0.431230   6 C  px        
+    36     -0.421096   8 H  s                49      0.378004  11 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.549892D-01
+              MO Center=  1.2D-01,  1.1D+00,  4.0D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51     -0.659410  12 H  s                16      0.623288   2 C  px        
+    47      0.612872  10 C  py                7      0.466473   1 C  px        
+    49     -0.467142  11 H  s                43     -0.463850  10 C  py        
+    13     -0.438754   2 C  py               45      0.402189  10 C  s         
+     8      0.389597   1 C  py               12     -0.386150   2 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.756602D-01
+              MO Center= -4.7D-01,  9.8D-02,  1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.464755   2 C  py               18      0.890813   2 C  pz        
+     8     -0.785209   1 C  py               31     -0.774484   6 C  px        
+    45     -0.735615  10 C  s                 9     -0.712203   1 C  pz        
+    30      0.688397   6 C  s                14     -0.528907   2 C  pz        
+    16     -0.502393   2 C  px               20     -0.451457   3 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.317638D-01
+              MO Center= -3.8D-02, -3.0D-01, -1.8D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.409430   6 C  pz                9      1.264611   1 C  pz        
+    18     -1.164846   2 C  pz               17      1.146475   2 C  py        
+    45     -0.840761  10 C  s                24     -0.697200   5 H  s         
+    35     -0.695852   7 H  s                 8     -0.688044   1 C  py        
+    29     -0.592052   6 C  pz                5     -0.538806   1 C  pz        
+
+ Vector   39  Occ=0.000000D+00  E= 9.795639D-01
+              MO Center= -2.3D-01, -8.0D-01, -6.0D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.242653   2 C  py               45     -0.836896  10 C  s         
+     8     -0.709290   1 C  py               20     -0.594872   3 H  s         
+    19      0.529776   3 H  s                35     -0.489824   7 H  s         
+     7      0.481469   1 C  px               38      0.483436   9 H  s         
+    13     -0.463459   2 C  py               23      0.457664   5 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.922054D-01
+              MO Center=  3.5D-01, -7.5D-02, -3.8D-02, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.432295   2 C  px               32     -1.291850   6 C  py        
+     8      1.133018   1 C  py               37      0.934870   8 H  s         
+    46     -0.821713  10 C  px                6      0.787704   1 C  s         
+    31     -0.735650   6 C  px               52      0.703610  12 H  s         
+    30     -0.675479   6 C  s                22     -0.668499   4 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.041933D+00
+              MO Center= -2.1D-01, -7.3D-01, -7.4D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.825210   3 H  s                18      0.699492   2 C  pz        
+    19     -0.622351   3 H  s                46      0.624829  10 C  px        
+    39      0.548938   9 H  s                35     -0.522493   7 H  s         
+    52     -0.518467  12 H  s                23      0.515599   5 H  s         
+    34      0.490050   7 H  s                24     -0.464157   5 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.058042D+00
+              MO Center= -3.7D-02,  7.8D-01,  7.2D-02, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.738434  10 C  px               52     -1.250074  12 H  s         
+    50      1.223639  11 H  s                42     -0.863893  10 C  px        
+    24      0.757744   5 H  s                 8      0.637763   1 C  py        
+    32     -0.621883   6 C  py               37      0.554247   8 H  s         
+    35     -0.517848   7 H  s                31     -0.400311   6 C  px        
+
+ Vector   43  Occ=0.000000D+00  E= 1.084144D+00
+              MO Center=  1.2D-01, -4.7D-01, -3.5D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.836000   9 H  s                20     -0.708214   3 H  s         
+    36      0.710219   8 H  s                16      0.641941   2 C  px        
+    21     -0.584296   4 H  s                38     -0.561117   9 H  s         
+    19      0.550037   3 H  s                37     -0.516609   8 H  s         
+    33      0.503617   6 C  pz                6      0.456846   1 C  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.086744D+00
+              MO Center= -1.9D-01, -8.6D-01,  2.1D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.833468   5 H  s                39      0.767116   9 H  s         
+    35     -0.735355   7 H  s                46     -0.738953  10 C  px        
+    23     -0.648681   5 H  s                34      0.628556   7 H  s         
+    20     -0.554307   3 H  s                21      0.542227   4 H  s         
+     9     -0.519793   1 C  pz               38     -0.473909   9 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.117707D+00
+              MO Center= -4.5D-01, -4.2D-02,  9.9D-02, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.132056   4 H  s                21     -0.787157   4 H  s         
+    36     -0.623133   8 H  s                45      0.623632  10 C  s         
+    50     -0.593126  11 H  s                 7      0.580909   1 C  px        
+    17     -0.565575   2 C  py                6     -0.548733   1 C  s         
+    47      0.524107  10 C  py               37      0.519758   8 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.143327D+00
+              MO Center=  7.3D-01, -1.8D-01, -6.1D-02, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.405403   2 C  py               31     -1.274857   6 C  px        
+    47      1.074588  10 C  py               37      1.033045   8 H  s         
+    52     -0.643171  12 H  s                35      0.585994   7 H  s         
+     6      0.552526   1 C  s                45     -0.533126  10 C  s         
+    50     -0.524046  11 H  s                36     -0.481923   8 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167866D+00
+              MO Center= -1.9D-01, -9.3D-02,  3.7D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.939073   2 C  py               45     -1.533593  10 C  s         
+    47      1.427292  10 C  py                7      1.031907   1 C  px        
+    30      0.932062   6 C  s                13     -0.722137   2 C  py        
+    50     -0.640969  11 H  s                15      0.596989   2 C  s         
+    52     -0.548721  12 H  s                23     -0.531649   5 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.431515D+00
+              MO Center=  1.1D-02,  5.2D-01, -2.9D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      2.362686  10 C  s                41     -1.271189  10 C  s         
+    17     -0.986923   2 C  py               11     -0.929606   2 C  s         
+    15      0.886724   2 C  s                52     -0.634066  12 H  s         
+    50     -0.617170  11 H  s                 2     -0.555619   1 C  s         
+    26     -0.507491   6 C  s                30      0.505367   6 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.513577D+00
+              MO Center= -6.2D-03,  7.5D-01, -1.8D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      4.066596   2 C  px               46     -2.857342  10 C  px        
+    30     -1.648455   6 C  s                 6      1.354584   1 C  s         
+    50     -0.810140  11 H  s                12     -0.804326   2 C  px        
+     8      0.777433   1 C  py               32     -0.751960   6 C  py        
+    51      0.688727  12 H  s                52      0.684077  12 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.756867D+00
+              MO Center=  4.9D-02,  3.5D-01, -4.0D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      3.545488  10 C  s                 6     -2.247888   1 C  s         
+    17     -1.855040   2 C  py               30     -1.793594   6 C  s         
+    15     -1.532245   2 C  s                41     -1.268973  10 C  s         
+    47     -1.174267  10 C  py                2      1.021691   1 C  s         
+    26      0.976409   6 C  s                11      0.648919   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.896364D+00
+              MO Center=  1.9D-01,  2.6D-02,  4.4D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.163224   2 C  s                30     -2.983244   6 C  s         
+    45     -2.520010  10 C  s                 6     -2.060272   1 C  s         
+    11     -1.657458   2 C  s                26      1.057532   6 C  s         
+    47      0.799957  10 C  py               32     -0.734531   6 C  py        
+     2      0.720293   1 C  s                41      0.535666  10 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.049214D+00
+              MO Center= -1.6D-01, -6.9D-01,  5.0D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.353528   1 C  s                30     -3.797929   6 C  s         
+    16      2.899218   2 C  px                2     -1.566027   1 C  s         
+    26      1.428189   6 C  s                46     -0.996605  10 C  px        
+     7      0.817349   1 C  px               31      0.710815   6 C  px        
+    32     -0.574192   6 C  py               24     -0.492388   5 H  s         
 
 
  center of mass
  --------------
- x =   0.01356306 y =   0.02602340 z =   0.02138845
+ x =   0.01356732 y =   0.02602987 z =   0.02138705
 
  moments of inertia (a.u.)
  ------------------
-         196.836000888841          -4.374993481715          16.020722358194
-          -4.374993481715         213.581389911693           6.033344629694
-          16.020722358194           6.033344629694         383.407061371240
+         196.836664312435          -4.374804837968          16.020075022194
+          -4.374804837968         213.580293637902           6.032747118256
+          16.020075022194           6.032747118256         383.406719130915
 
      Multipole analysis of the density
      ---------------------------------
@@ -43360,19 +70069,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.026199     -0.163074     -0.163074      0.299949
-     1   0 1 0     -0.191106      0.146696      0.146696     -0.484498
-     1   0 0 1     -0.015935     -0.272266     -0.272266      0.528597
+     1   1 0 0     -0.026190     -0.163124     -0.163124      0.300058
+     1   0 1 0     -0.190809      0.146762      0.146762     -0.484333
+     1   0 0 1     -0.015957     -0.272259     -0.272259      0.528562
 
-     2   2 0 0    -18.910617    -74.971106    -74.971106    131.031594
-     2   1 1 0      0.199377     -1.435804     -1.435804      3.070986
-     2   1 0 1     -0.070284      5.055227      5.055227    -10.180737
-     2   0 2 0    -19.487749    -68.646422    -68.646422    117.805095
-     2   0 1 1     -0.145283      1.794405      1.794405     -3.734092
-     2   0 0 2    -20.664057    -16.735045    -16.735045     12.806033
+     2   2 0 0    -18.910388    -74.970623    -74.970623    131.030858
+     2   1 1 0      0.199397     -1.435756     -1.435756      3.070910
+     2   1 0 1     -0.070267      5.055029      5.055029    -10.180325
+     2   0 2 0    -19.487036    -68.646193    -68.646193    117.805351
+     2   0 1 1     -0.145406      1.794190      1.794190     -3.733786
+     2   0 0 2    -20.663953    -16.735010    -16.735010     12.806067
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -43393,28 +70163,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.430085  -1.247150   0.255475    0.000932  -0.001698  -0.002426
-   2 C       0.019181   0.221651   0.098055    0.003408  -0.006332  -0.006074
-   3 H      -2.768307  -2.344164  -1.477008   -0.002074  -0.000961   0.000186
-   4 H      -4.021269   0.031217   0.528348    0.003326  -0.000869  -0.000530
-   5 H      -2.376481  -2.595261   1.824421    0.000295   0.000716  -0.001756
-   6 C       2.345586  -1.365679  -0.141412    0.001559  -0.002378   0.008148
-   7 H       2.501818  -2.734532   1.422580    0.002081   0.004866   0.012658
-   8 H       4.078569  -0.240135  -0.185212    0.001053  -0.001725   0.000255
-   9 H       1.994495  -2.105090  -2.057520   -0.016670   0.021122  -0.006250
-  10 C       0.142267   2.718276  -0.100182    0.001401  -0.005159  -0.007922
-  11 H      -1.520167   3.877156   0.095841    0.004390  -0.005217   0.004037
-  12 H       1.949595   3.663723  -0.294466    0.000298  -0.002364  -0.000328
+   1 C      -2.430074  -1.247146   0.255467    0.000934  -0.001696  -0.002424
+   2 C       0.019188   0.221669   0.098032    0.003411  -0.006330  -0.006076
+   3 H      -2.768304  -2.344176  -1.477019   -0.002075  -0.000961   0.000185
+   4 H      -4.021259   0.031217   0.528342    0.003325  -0.000869  -0.000529
+   5 H      -2.376463  -2.595256   1.824423    0.000294   0.000715  -0.001756
+   6 C       2.345586  -1.365681  -0.141407    0.001560  -0.002377   0.008150
+   7 H       2.501804  -2.734519   1.422608    0.002082   0.004865   0.012658
+   8 H       4.078558  -0.240140  -0.185218    0.001051  -0.001725   0.000255
+   9 H       1.994475  -2.105096  -2.057522   -0.016669   0.021121  -0.006251
+  10 C       0.142270   2.718290  -0.100164    0.001401  -0.005162  -0.007920
+  11 H      -1.520170   3.877141   0.095833    0.004388  -0.005216   0.004037
+  12 H       1.949590   3.663711  -0.294457    0.000298  -0.002365  -0.000329
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     2
- neb: final energy  -156.36476248766260     
+ neb: final energy  -156.36476172148599     
  neb: running bead                     3
 
                                  NWChem DFT Module
@@ -43424,6 +70194,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -43440,9 +70220,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -43471,7 +70251,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -43483,316 +70263,573 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    296.1
-   Time prior to 1st pass:    296.1
+   Time after variat. SCF:     52.1
+   Time prior to 1st pass:     52.1
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215554
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.936D+05 #integrals = 8.836D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1149533
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3351781632 -2.77D+02  5.86D-04  6.30D-04   296.9
- d= 0,ls=0.0,diis     2   -156.3353023925 -1.24D-04  1.85D-04  3.76D-05   297.2
- d= 0,ls=0.0,diis     3   -156.3353033181 -9.26D-07  8.35D-05  3.57D-05   297.5
- d= 0,ls=0.0,diis     4   -156.3353077870 -4.47D-06  9.32D-06  1.83D-07   297.8
- d= 0,ls=0.0,diis     5   -156.3353078088 -2.18D-08  4.39D-06  5.08D-08   298.1
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3353078145 -5.63D-09  1.68D-06  1.05D-08   298.4
- d= 0,ls=0.0,diis     7   -156.3353078159 -1.45D-09  3.22D-07  6.73D-11   298.7
+ d= 0,ls=0.0,diis     1   -156.3351763933 -2.77D+02  5.86D-04  6.30D-04    52.1
+ d= 0,ls=0.0,diis     2   -156.3353005927 -1.24D-04  1.84D-04  3.78D-05    52.1
+ d= 0,ls=0.0,diis     3   -156.3353015332 -9.41D-07  8.28D-05  3.57D-05    52.2
+ d= 0,ls=0.0,diis     4   -156.3353059927 -4.46D-06  8.79D-06  1.46D-07    52.2
+ d= 0,ls=0.0,diis     5   -156.3353060161 -2.34D-08  2.34D-06  7.00D-09    52.3
 
 
-         Total DFT energy =     -156.335307815927
-      One electron energy =     -447.546032201863
-           Coulomb energy =      195.043876091379
-    Exchange-Corr. energy =      -24.602944619355
- Nuclear repulsion energy =      120.769792913911
+         Total DFT energy =     -156.335306016094
+      One electron energy =     -447.546138433158
+           Coulomb energy =      195.043981180233
+    Exchange-Corr. energy =      -24.602954569525
+ Nuclear repulsion energy =      120.769805806357
 
- Numeric. integr. density =       31.999972114035
+ Numeric. integr. density =       31.999972114318
 
-     Total iterative time =      2.5s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009158D+01
+ Vector    1  Occ=2.000000D+00  E=-1.012664D+01
+              MO Center=  1.4D-02,  1.0D-01,  9.1D-02, r^2= 3.3D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985198   2 C  s                11      0.111047   2 C  s         
+    15     -0.098307   2 C  s                45      0.033447  10 C  s         
+     1     -0.031633   1 C  s                25     -0.026982   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011761D+01
+              MO Center=  1.2D+00, -7.2D-01, -2.1D-02, r^2= 8.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.981713   6 C  s                26      0.111848   6 C  s         
+     1     -0.092527   1 C  s                30     -0.091773   6 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011466D+01
+              MO Center= -1.2D+00, -6.9D-01,  1.5D-01, r^2= 8.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.981487   1 C  s                 2      0.111855   1 C  s         
+     6     -0.093682   1 C  s                25      0.090987   6 C  s         
+    10      0.033592   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009156D+01
               MO Center=  9.3D-02,  1.4D+00, -1.4D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985369  10 C  s         
+    40      0.985370  10 C  s                41      0.106935  10 C  s         
+    45     -0.082465  10 C  s                15      0.025620   2 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.179208D-01
+ Vector    5  Occ=2.000000D+00  E=-8.179203D-01
               MO Center=  1.1D-01, -1.1D-02, -1.3D-02, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.349861   2 C  s                30      0.254846   6 C  s         
-     6      0.205309   1 C  s                45      0.176079  10 C  s         
+    15      0.349861   2 C  s                30      0.254853   6 C  s         
+     6      0.205312   1 C  s                45      0.176069  10 C  s         
     11      0.168085   2 C  s                10     -0.164526   2 C  s         
+    25     -0.108280   6 C  s                41      0.106937  10 C  s         
+    26      0.106209   6 C  s                40     -0.096500  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.949615D-01
+ Vector    6  Occ=2.000000D+00  E=-6.949618D-01
               MO Center= -5.4D-01, -5.5D-01,  8.4D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.547928   1 C  s                30     -0.338438   6 C  s         
-     1     -0.178637   1 C  s                 2      0.168729   1 C  s         
+     6      0.547918   1 C  s                30     -0.338465   6 C  s         
+     1     -0.178633   1 C  s                 2      0.168725   1 C  s         
+    12     -0.149453   2 C  px               25      0.110712   6 C  s         
+    21      0.107861   4 H  s                26     -0.103650   6 C  s         
+    19      0.101424   3 H  s                23      0.101880   5 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.759189D-01
+ Vector    7  Occ=2.000000D+00  E=-6.759165D-01
               MO Center=  3.4D-01,  4.2D-01, -3.3D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.417081  10 C  s                30      0.383900   6 C  s         
-    13     -0.202476   2 C  py               41     -0.173145  10 C  s         
-    40      0.166002  10 C  s         
+    45     -0.417080  10 C  s                30      0.383871   6 C  s         
+    13     -0.202480   2 C  py               41     -0.173148  10 C  s         
+    40      0.166005  10 C  s                 6      0.127428   1 C  s         
+    25     -0.125855   6 C  s                26      0.121210   6 C  s         
+    49     -0.103687  11 H  s                51     -0.090029  12 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.172403D-01
+ Vector    8  Occ=2.000000D+00  E=-5.172382D-01
               MO Center=  1.9D-01,  2.4D-01,  3.2D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.472958   2 C  s                45     -0.264994  10 C  s         
-    30     -0.239766   6 C  s                43     -0.190403  10 C  py        
-     6     -0.185716   1 C  s                27     -0.165458   6 C  px        
-     3      0.150768   1 C  px        
+    15      0.472954   2 C  s                45     -0.264987  10 C  s         
+    30     -0.239767   6 C  s                43     -0.190386  10 C  py        
+     6     -0.185719   1 C  s                27     -0.165468   6 C  px        
+     3      0.150773   1 C  px               10     -0.127330   2 C  s         
+    11      0.126360   2 C  s                51     -0.121594  12 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.619695D-01
+ Vector    9  Occ=2.000000D+00  E=-4.619703D-01
               MO Center=  3.2D-01, -2.9D-01,  4.1D-03, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.212985   6 C  pz               42     -0.169930  10 C  px        
-    34      0.162948   7 H  s                33      0.160847   6 C  pz        
+    29      0.213003   6 C  pz               42     -0.169908  10 C  px        
+    34      0.162952   7 H  s                33      0.160860   6 C  pz        
+    12     -0.141793   2 C  px                4      0.133341   1 C  py        
+    35      0.122936   7 H  s                14      0.117857   2 C  pz        
+    19     -0.118166   3 H  s                38     -0.117908   9 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.458967D-01
+ Vector   10  Occ=2.000000D+00  E=-4.458953D-01
               MO Center=  1.4D-02,  2.4D-01,  4.3D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.236494  10 C  py               13      0.229654   2 C  py        
-    27      0.186247   6 C  px                3     -0.184838   1 C  px        
-    17      0.170075   2 C  py               45     -0.168573  10 C  s         
+    43     -0.236491  10 C  py               13      0.229645   2 C  py        
+    27      0.186242   6 C  px                3     -0.184832   1 C  px        
+    17      0.170073   2 C  py               45     -0.168591  10 C  s         
+    36      0.141161   8 H  s                21      0.138679   4 H  s         
+    47     -0.127271  10 C  py                7     -0.125147   1 C  px        
 
- Vector   11  Occ=2.000000D+00  E=-4.366989D-01
+ Vector   11  Occ=2.000000D+00  E=-4.366983D-01
               MO Center= -9.8D-02,  5.6D-02, -2.9D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.218290  10 C  px                5      0.168671   1 C  pz        
-    29      0.167336   6 C  pz        
+    42      0.218299  10 C  px                5      0.168660   1 C  pz        
+    29      0.167317   6 C  pz               23      0.146404   5 H  s         
+    46      0.144630  10 C  px               12      0.138647   2 C  px        
+    38     -0.138236   9 H  s                49     -0.138530  11 H  s         
+    39     -0.134749   9 H  s                 4     -0.131043   1 C  py        
 
- Vector   12  Occ=2.000000D+00  E=-3.935816D-01
+ Vector   12  Occ=2.000000D+00  E=-3.935824D-01
               MO Center= -6.2D-01, -7.7D-01, -6.7D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.308856   1 C  pz                9      0.246483   1 C  pz        
-    19     -0.215164   3 H  s                20     -0.199508   3 H  s         
-    29     -0.192642   6 C  pz               33     -0.165599   6 C  pz        
+     5      0.308861   1 C  pz                9      0.246488   1 C  pz        
+    19     -0.215166   3 H  s                20     -0.199508   3 H  s         
+    29     -0.192637   6 C  pz               33     -0.165596   6 C  pz        
+    34     -0.121429   7 H  s                38      0.120336   9 H  s         
+    23      0.112432   5 H  s                35     -0.102507   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.719196D-01
+ Vector   13  Occ=2.000000D+00  E=-3.719185D-01
               MO Center= -5.5D-01, -7.5D-03,  1.6D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.281376   1 C  py                8      0.223102   1 C  py        
-    42      0.199691  10 C  px               21      0.179398   4 H  s         
-    23     -0.168342   5 H  s                24     -0.165982   5 H  s         
-    22      0.164224   4 H  s                51      0.154547  12 H  s         
-    52      0.154155  12 H  s         
+     4      0.281366   1 C  py                8      0.223095   1 C  py        
+    42      0.199692  10 C  px               21      0.179403   4 H  s         
+    23     -0.168336   5 H  s                24     -0.165977   5 H  s         
+    22      0.164229   4 H  s                51      0.154547  12 H  s         
+    52      0.154153  12 H  s                13     -0.140818   2 C  py        
 
- Vector   14  Occ=2.000000D+00  E=-3.504878D-01
+ Vector   14  Occ=2.000000D+00  E=-3.504885D-01
               MO Center=  4.8D-01, -3.3D-01,  7.4D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.238348   1 C  px               37      0.215953   8 H  s         
-    36      0.196379   8 H  s                27      0.191592   6 C  px        
-    28      0.188638   6 C  py                7      0.182435   1 C  px        
-    13     -0.174172   2 C  py               12     -0.172981   2 C  px        
-    31      0.155995   6 C  px               32      0.156469   6 C  py        
+     3      0.238347   1 C  px               37      0.215946   8 H  s         
+    36      0.196372   8 H  s                27      0.191585   6 C  px        
+    28      0.188631   6 C  py                7      0.182432   1 C  px        
+    13     -0.174184   2 C  py               12     -0.172983   2 C  px        
+    31      0.155990   6 C  px               32      0.156463   6 C  py        
 
- Vector   15  Occ=2.000000D+00  E=-3.254110D-01
+ Vector   15  Occ=2.000000D+00  E=-3.254089D-01
               MO Center=  3.4D-01,  3.9D-02, -2.7D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.259785   6 C  py               12      0.242718   2 C  px        
-    32      0.206204   6 C  py               16      0.183487   2 C  px        
-    50      0.170091  11 H  s                27     -0.150766   6 C  px        
+    28      0.259787   6 C  py               12      0.242714   2 C  px        
+    32      0.206209   6 C  py               16      0.183482   2 C  px        
+    50      0.170093  11 H  s                27     -0.150764   6 C  px        
+    39     -0.148773   9 H  s                42     -0.149084  10 C  px        
+    49      0.148750  11 H  s                 3     -0.134067   1 C  px        
 
- Vector   16  Occ=2.000000D+00  E=-2.311072D-01
+ Vector   16  Occ=2.000000D+00  E=-2.311034D-01
               MO Center=  1.1D-01,  6.0D-01, -1.1D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.374877  10 C  pz               44      0.344841  10 C  pz        
-    18      0.311526   2 C  pz               14      0.288868   2 C  pz        
-    39      0.160014   9 H  s         
+    48      0.374873  10 C  pz               44      0.344836  10 C  pz        
+    18      0.311535   2 C  pz               14      0.288875   2 C  pz        
+    39      0.160014   9 H  s                29     -0.127571   6 C  pz        
+    20      0.121709   3 H  s                33     -0.116462   6 C  pz        
+    38      0.105042   9 H  s                24     -0.099771   5 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.823751D-02
+ Vector   17  Occ=0.000000D+00  E= 3.824194D-02
               MO Center= -3.7D-02,  5.0D-01, -8.8D-02, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.655450   2 C  pz               48     -0.622180  10 C  pz        
-    20      0.418514   3 H  s                14      0.378297   2 C  pz        
-    39      0.324040   9 H  s                44     -0.319471  10 C  pz        
-    24     -0.155683   5 H  s                 6     -0.153633   1 C  s         
-     9      0.150883   1 C  pz        
+    18      0.655449   2 C  pz               48     -0.622194  10 C  pz        
+    20      0.418510   3 H  s                14      0.378295   2 C  pz        
+    39      0.324017   9 H  s                44     -0.319474  10 C  pz        
+    24     -0.155703   5 H  s                 6     -0.153613   1 C  s         
+     9      0.150890   1 C  pz               45      0.146181  10 C  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.016479D-01
+ Vector   18  Occ=0.000000D+00  E= 1.016451D-01
               MO Center=  5.4D-01, -8.3D-01, -2.3D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.261823   6 C  s                39     -0.997846   9 H  s         
-     6      0.835323   1 C  s                35     -0.738156   7 H  s         
-    24     -0.568171   5 H  s                20     -0.501566   3 H  s         
-    45      0.417250  10 C  s                32     -0.409919   6 C  py        
-    37     -0.328743   8 H  s                52     -0.326345  12 H  s         
+    30      1.261826   6 C  s                39     -0.997893   9 H  s         
+     6      0.835266   1 C  s                35     -0.738169   7 H  s         
+    24     -0.568151   5 H  s                20     -0.501556   3 H  s         
+    45      0.417194  10 C  s                32     -0.409947   6 C  py        
+    37     -0.328693   8 H  s                52     -0.326288  12 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.421035D-01
+ Vector   19  Occ=0.000000D+00  E= 1.421034D-01
               MO Center=  2.4D-01,  1.5D-01, -3.8D-03, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22     -0.983069   4 H  s                37     -0.956863   8 H  s         
-     6      0.942850   1 C  s                52     -0.676297  12 H  s         
-    45      0.565664  10 C  s                32      0.551940   6 C  py        
-    39      0.553905   9 H  s                31      0.521758   6 C  px        
-    47      0.503502  10 C  py               50     -0.433393  11 H  s         
+    22     -0.983112   4 H  s                37     -0.956896   8 H  s         
+     6      0.942947   1 C  s                52     -0.676270  12 H  s         
+    45      0.565660  10 C  s                32      0.551918   6 C  py        
+    39      0.553846   9 H  s                31      0.521770   6 C  px        
+    47      0.503500  10 C  py               50     -0.433405  11 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.696644D-01
+ Vector   20  Occ=0.000000D+00  E= 1.696673D-01
               MO Center= -1.2D-01,  6.5D-01,  7.9D-02, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.012209  11 H  s                52     -0.873121  12 H  s         
-    22      0.837253   4 H  s                46      0.824693  10 C  px        
-     7      0.727616   1 C  px               37     -0.575684   8 H  s         
-    35      0.492286   7 H  s                31      0.441774   6 C  px        
-    33     -0.374229   6 C  pz               16      0.283029   2 C  px        
+    50      1.012150  11 H  s                52     -0.873099  12 H  s         
+    22      0.837264   4 H  s                46      0.824660  10 C  px        
+     7      0.727617   1 C  px               37     -0.575777   8 H  s         
+    35      0.492378   7 H  s                31      0.441801   6 C  px        
+    33     -0.374309   6 C  pz               16      0.283025   2 C  px        
 
- Vector   21  Occ=0.000000D+00  E= 1.754147D-01
+ Vector   21  Occ=0.000000D+00  E= 1.754127D-01
               MO Center= -2.6D-01, -1.1D+00,  2.3D-01, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.424620   5 H  s                 6     -1.171952   1 C  s         
-    39     -0.917240   9 H  s                30      0.835651   6 C  s         
-     8      0.679394   1 C  py               33     -0.677773   6 C  pz        
-    37     -0.600804   8 H  s                 9     -0.410214   1 C  pz        
-    35      0.410263   7 H  s                20      0.394064   3 H  s         
+    24      1.424667   5 H  s                 6     -1.171926   1 C  s         
+    39     -0.917203   9 H  s                30      0.835588   6 C  s         
+     8      0.679409   1 C  py               33     -0.677752   6 C  pz        
+    37     -0.600710   8 H  s                 9     -0.410256   1 C  pz        
+    35      0.410252   7 H  s                20      0.394013   3 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.827182D-01
+ Vector   22  Occ=0.000000D+00  E= 1.827180D-01
               MO Center= -1.2D-01, -6.6D-01, -7.5D-02, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.411767   1 C  s                20     -1.129141   3 H  s         
-    35      1.104308   7 H  s                33     -0.737328   6 C  pz        
-    30     -0.687223   6 C  s                45     -0.614884  10 C  s         
-    22     -0.560770   4 H  s                52      0.536167  12 H  s         
-     9     -0.498722   1 C  pz               18      0.375554   2 C  pz        
+     6      1.411730   1 C  s                20     -1.129112   3 H  s         
+    35      1.104392   7 H  s                33     -0.737392   6 C  pz        
+    30     -0.687380   6 C  s                45     -0.614706  10 C  s         
+    22     -0.560734   4 H  s                52      0.536074  12 H  s         
+     9     -0.498700   1 C  pz               18      0.375551   2 C  pz        
 
- Vector   23  Occ=0.000000D+00  E= 2.018560D-01
+ Vector   23  Occ=0.000000D+00  E= 2.018597D-01
               MO Center=  6.3D-01,  8.4D-01,  8.6D-02, r^2= 5.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.701729  10 C  s                30     -1.271834   6 C  s         
-    50     -1.034571  11 H  s                52     -1.023609  12 H  s         
-    37      0.922472   8 H  s                35      0.645393   7 H  s         
-    17     -0.472856   2 C  py                6     -0.460178   1 C  s         
-    33     -0.444989   6 C  pz               47      0.385993  10 C  py        
+    45      1.701775  10 C  s                30     -1.271886   6 C  s         
+    50     -1.034610  11 H  s                52     -1.023678  12 H  s         
+    37      0.922494   8 H  s                35      0.645325   7 H  s         
+    17     -0.472903   2 C  py                6     -0.460275   1 C  s         
+    33     -0.444938   6 C  pz               47      0.386055  10 C  py        
 
- Vector   24  Occ=0.000000D+00  E= 2.103066D-01
+ Vector   24  Occ=0.000000D+00  E= 2.103073D-01
               MO Center= -7.6D-01, -9.3D-01, -1.3D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.340716   3 H  s                 9      1.161062   1 C  pz        
-    24     -0.849369   5 H  s                22     -0.663088   4 H  s         
-    35      0.665292   7 H  s                39     -0.634872   9 H  s         
-    33     -0.561781   6 C  pz               15      0.513207   2 C  s         
-    30     -0.485729   6 C  s                45     -0.365881  10 C  s         
+    20      1.340773   3 H  s                 9      1.161106   1 C  pz        
+    24     -0.849394   5 H  s                22     -0.663065   4 H  s         
+    35      0.665201   7 H  s                39     -0.634863   9 H  s         
+    33     -0.561722   6 C  pz               15      0.513203   2 C  s         
+    30     -0.485517   6 C  s                45     -0.366132  10 C  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.370768D-01
+ Vector   25  Occ=0.000000D+00  E= 2.370785D-01
               MO Center= -2.1D-01,  2.5D-01,  1.9D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.067049   4 H  s                50     -0.971554  11 H  s         
-     8     -0.863729   1 C  py               37     -0.845195   8 H  s         
-    32      0.813381   6 C  py               24     -0.723375   5 H  s         
-    35      0.694093   7 H  s                30      0.677882   6 C  s         
-    46     -0.652934  10 C  px               52      0.635848  12 H  s         
+    22      1.067059   4 H  s                50     -0.971611  11 H  s         
+     8     -0.863738   1 C  py               37     -0.845181   8 H  s         
+    32      0.813375   6 C  py               24     -0.723307   5 H  s         
+    35      0.694043   7 H  s                30      0.677935   6 C  s         
+    46     -0.652956  10 C  px               52      0.635860  12 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.612036D-01
+ Vector   26  Occ=0.000000D+00  E= 2.612024D-01
               MO Center= -2.0D-01, -3.7D-01,  5.0D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.898719   2 C  s                 6     -1.156951   1 C  s         
-    31      1.084616   6 C  px                7     -1.027937   1 C  px        
-    30     -1.024962   6 C  s                45     -0.724807  10 C  s         
-    17     -0.719049   2 C  py                8     -0.627059   1 C  py        
-    47      0.357701  10 C  py               37     -0.336201   8 H  s         
+    15      2.898679   2 C  s                 6     -1.156913   1 C  s         
+    31      1.084626   6 C  px                7     -1.027925   1 C  px        
+    30     -1.024946   6 C  s                45     -0.724846  10 C  s         
+    17     -0.719052   2 C  py                8     -0.627051   1 C  py        
+    47      0.357661  10 C  py               37     -0.336218   8 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.436169D-01
+ Vector   27  Occ=0.000000D+00  E= 3.436183D-01
               MO Center=  2.4D-01,  1.9D-01, -3.2D-02, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.375526   2 C  px               46     -1.480938  10 C  px        
-    30     -1.425725   6 C  s                52      1.176861  12 H  s         
-     6      1.126040   1 C  s                50     -1.075102  11 H  s         
-    31      1.056116   6 C  px               32     -0.938114   6 C  py        
-     7      0.926039   1 C  px                8      0.861755   1 C  py        
+    16      2.375504   2 C  px               46     -1.480986  10 C  px        
+    30     -1.425670   6 C  s                52      1.176912  12 H  s         
+     6      1.126049   1 C  s                50     -1.075156  11 H  s         
+    31      1.056093   6 C  px               32     -0.938086   6 C  py        
+     7      0.926048   1 C  px                8      0.861756   1 C  py        
 
- Vector   28  Occ=0.000000D+00  E= 4.262422D-01
+ Vector   28  Occ=0.000000D+00  E= 4.262472D-01
               MO Center=  1.0D-01,  1.1D+00, -1.2D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.070835   2 C  py               45     -2.961228  10 C  s         
-    47      2.784196  10 C  py               15      2.329530   2 C  s         
-    31     -0.902851   6 C  px                7      0.816387   1 C  px        
-    37      0.647334   8 H  s                22      0.543076   4 H  s         
-    48     -0.477512  10 C  pz                6      0.459055   1 C  s         
+    17      3.070829   2 C  py               45     -2.961221  10 C  s         
+    47      2.784208  10 C  py               15      2.329542   2 C  s         
+    31     -0.902839   6 C  px                7      0.816393   1 C  px        
+    37      0.647339   8 H  s                22      0.543076   4 H  s         
+    48     -0.477457  10 C  pz                6      0.459069   1 C  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.492544D-01
+ Vector   29  Occ=0.000000D+00  E= 6.492542D-01
               MO Center= -4.6D-02, -6.6D-01,  6.2D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.690266   6 C  px                8      0.572396   1 C  py        
-    27     -0.485230   6 C  px                7     -0.448890   1 C  px        
-     3      0.427179   1 C  px               15      0.368084   2 C  s         
-    21     -0.362352   4 H  s                36     -0.334558   8 H  s         
-     4     -0.319854   1 C  py               43      0.301779  10 C  py        
+    31      0.690289   6 C  px                8      0.572385   1 C  py        
+    27     -0.485236   6 C  px                7     -0.448912   1 C  px        
+     3      0.427198   1 C  px               15      0.368099   2 C  s         
+    21     -0.362347   4 H  s                36     -0.334566   8 H  s         
+     4     -0.319838   1 C  py               43      0.301756  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.818564D-01
+              MO Center= -7.0D-01, -1.6D-01, -9.6D-04, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.803579   1 C  px               17      0.675007   2 C  py        
+     8      0.622008   1 C  py               46     -0.590098  10 C  px        
+     3     -0.525669   1 C  px               32     -0.488390   6 C  py        
+     4     -0.452611   1 C  py               15     -0.429545   2 C  s         
+     6      0.416083   1 C  s                 9     -0.370024   1 C  pz        
+
+ Vector   31  Occ=0.000000D+00  E= 7.242326D-01
+              MO Center= -4.9D-01,  2.8D-01,  1.3D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.725205   1 C  pz               44     -0.624155  10 C  pz        
+    48      0.556640  10 C  pz               14     -0.512111   2 C  pz        
+     7      0.470650   1 C  px                5     -0.414647   1 C  pz        
+    19      0.368809   3 H  s                 8      0.301369   1 C  py        
+     3     -0.272405   1 C  px               33      0.269926   6 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.253935D-01
+              MO Center=  8.9D-01, -2.9D-01, -6.1D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.987929   2 C  py               31     -0.952544   6 C  px        
+    32      0.672589   6 C  py               28     -0.610194   6 C  py        
+    27      0.530804   6 C  px                7      0.526180   1 C  px        
+    45     -0.528264  10 C  s                15     -0.502321   2 C  s         
+    43      0.455574  10 C  py               30      0.436317   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.698388D-01
+              MO Center=  5.2D-01, -1.2D-01, -9.0D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.146945   6 C  pz               17     -0.803199   2 C  py        
+    29     -0.653553   6 C  pz               48      0.589436  10 C  pz        
+     9     -0.492099   1 C  pz               30     -0.483331   6 C  s         
+    18     -0.441659   2 C  pz               38      0.429952   9 H  s         
+    45      0.427032  10 C  s                16      0.420700   2 C  px        
+
+ Vector   34  Occ=0.000000D+00  E= 8.016138D-01
+              MO Center= -7.0D-03,  1.6D-01,  5.2D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.217411   2 C  py               45     -0.881632  10 C  s         
+     8     -0.746964   1 C  py               44     -0.646711  10 C  pz        
+     9     -0.518910   1 C  pz               48      0.501255  10 C  pz        
+    30      0.469325   6 C  s                32     -0.396172   6 C  py        
+    46      0.396502  10 C  px                6      0.383334   1 C  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.371840D-01
+              MO Center=  6.1D-01, -2.4D-02,  2.2D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.821240   2 C  px               18      0.631506   2 C  pz        
+    12     -0.604990   2 C  px                9     -0.595706   1 C  pz        
+    31      0.500194   6 C  px               48     -0.474354  10 C  pz        
+    14     -0.442904   2 C  pz               36     -0.434656   8 H  s         
+    33      0.425592   6 C  pz               34     -0.401398   7 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.587004D-01
+              MO Center= -3.0D-02,  1.3D+00,  2.6D-04, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      0.701550  11 H  s                51      0.606435  12 H  s         
+    47     -0.567352  10 C  py               17     -0.537250   2 C  py        
+    13      0.530496   2 C  py               16      0.465613   2 C  px        
+    31      0.412558   6 C  px                9      0.381210   1 C  pz        
+    43      0.364737  10 C  py               18     -0.354922   2 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.690727D-01
+              MO Center= -3.9D-01, -7.6D-02,  1.7D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.950701   2 C  px               18     -0.788726   2 C  pz        
+     7      0.734295   1 C  px                8      0.575288   1 C  py        
+    14      0.539514   2 C  pz               31      0.539566   6 C  px        
+    12     -0.485114   2 C  px                9      0.436828   1 C  pz        
+    39     -0.401446   9 H  s                47      0.360067  10 C  py        
+
+ Vector   38  Occ=0.000000D+00  E= 9.278432D-01
+              MO Center= -4.0D-02, -4.1D-01, -3.4D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.378714   6 C  pz               17      1.334080   2 C  py        
+     9      1.146380   1 C  pz               18     -0.968719   2 C  pz        
+    45     -0.969325  10 C  s                 8     -0.888809   1 C  py        
+    24     -0.732746   5 H  s                35     -0.724533   7 H  s         
+    39      0.663452   9 H  s                29     -0.626911   6 C  pz        
+
+ Vector   39  Occ=0.000000D+00  E= 9.832626D-01
+              MO Center=  4.6D-01, -1.4D-01, -3.9D-02, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.509812   2 C  px               32     -1.268081   6 C  py        
+     8      1.023200   1 C  py               37      1.013647   8 H  s         
+    46     -0.881793  10 C  px                6      0.834090   1 C  s         
+    52      0.767708  12 H  s                31     -0.715191   6 C  px        
+    30     -0.685131   6 C  s                35     -0.586915   7 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.886698D-01
+              MO Center= -1.4D-01, -6.1D-01, -2.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.132811   2 C  py               45     -0.812356  10 C  s         
+     8     -0.736072   1 C  py               20     -0.730862   3 H  s         
+    35     -0.610163   7 H  s                38      0.569753   9 H  s         
+    19      0.526021   3 H  s                46     -0.518025  10 C  px        
+    37      0.488060   8 H  s                32     -0.485036   6 C  py        
+
+ Vector   41  Occ=0.000000D+00  E= 1.028732D+00
+              MO Center=  8.2D-02, -6.9D-01,  7.6D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.672423   2 C  pz               35     -0.661039   7 H  s         
+    34      0.645880   7 H  s                39      0.632860   9 H  s         
+    22     -0.570844   4 H  s                20      0.557305   3 H  s         
+     8      0.533103   1 C  py               23      0.444059   5 H  s         
+    38     -0.426773   9 H  s                19     -0.411119   3 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.059840D+00
+              MO Center= -1.8D-01,  3.3D-01,  1.0D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.527354  10 C  px               52     -1.120392  12 H  s         
+    50      1.098653  11 H  s                24      0.954576   5 H  s         
+    42     -0.763442  10 C  px               35     -0.681668   7 H  s         
+     8      0.590386   1 C  py               32     -0.580136   6 C  py        
+    37      0.517550   8 H  s                20     -0.479785   3 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.080149D+00
+              MO Center=  1.9D-02, -3.2D-01, -4.5D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.958032   3 H  s                39     -0.914906   9 H  s         
+    19     -0.670610   3 H  s                36     -0.593334   8 H  s         
+    52     -0.582218  12 H  s                50      0.578718  11 H  s         
+    38      0.561248   9 H  s                 6     -0.532403   1 C  s         
+    16     -0.523290   2 C  px               33     -0.509314   6 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.088468D+00
+              MO Center= -7.9D-01, -4.0D-01,  2.9D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      0.948795  10 C  px               21     -0.827423   4 H  s         
+    23      0.653395   5 H  s                22      0.635240   4 H  s         
+    24     -0.627461   5 H  s                52     -0.559846  12 H  s         
+    31     -0.496278   6 C  px               42     -0.490470  10 C  px        
+    32     -0.483821   6 C  py               16      0.451597   2 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.124473D+00
+              MO Center= -6.6D-01, -6.6D-01,  3.1D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.162058   2 C  py               22     -1.150101   4 H  s         
+    31     -0.957731   6 C  px               45     -0.820318  10 C  s         
+     6      0.748980   1 C  s                 7     -0.739862   1 C  px        
+    21      0.683936   4 H  s                34     -0.682583   7 H  s         
+     3      0.613791   1 C  px               35      0.605566   7 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.144341D+00
+              MO Center=  6.8D-01,  6.8D-01, -7.5D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.555794   2 C  py               47      1.528611  10 C  py        
+    50     -0.993953  11 H  s                31     -0.923101   6 C  px        
+    37      0.923673   8 H  s                52     -0.842797  12 H  s         
+    43     -0.648448  10 C  py               36     -0.618868   8 H  s         
+    32      0.523857   6 C  py               49      0.492214  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.177774D+00
+              MO Center=  3.7D-01, -3.8D-01, -5.6D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.641987   2 C  py               45     -1.632059  10 C  s         
+    47      0.944655  10 C  py                7      0.903389   1 C  px        
+    30      0.852685   6 C  s                15      0.747651   2 C  s         
+    16      0.699823   2 C  px               13     -0.648269   2 C  py        
+    36      0.554856   8 H  s                37     -0.545238   8 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.449785D+00
+              MO Center= -5.0D-02,  5.3D-01, -7.4D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      2.464630  10 C  s                41     -1.280093  10 C  s         
+    17     -1.046823   2 C  py               11     -0.900700   2 C  s         
+    15      0.791519   2 C  s                52     -0.720547  12 H  s         
+    16     -0.695901   2 C  px               30      0.657606   6 C  s         
+     2     -0.618115   1 C  s                50     -0.541009  11 H  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.491639D+00
+              MO Center=  1.9D-02,  8.1D-01, -6.4D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      3.877880   2 C  px               46     -2.783545  10 C  px        
+    30     -1.946224   6 C  s                 6      1.464245   1 C  s         
+    50     -0.896946  11 H  s                12     -0.755286   2 C  px        
+    51      0.713591  12 H  s                 8      0.672842   1 C  py        
+    49     -0.661952  11 H  s                45      0.639483  10 C  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.772373D+00
+              MO Center=  4.7D-02,  1.1D-01, -3.4D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45     -2.837400  10 C  s                 6      2.806295   1 C  s         
+    30      2.019570   6 C  s                17      1.577226   2 C  py        
+     2     -1.198299   1 C  s                26     -1.114969   6 C  s         
+    41      1.091842  10 C  s                47      1.019151  10 C  py        
+    16      0.613037   2 C  px               22     -0.499212   4 H  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.847045D+00
+              MO Center=  4.6D-01,  9.8D-02,  9.4D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.027996   2 C  s                30     -3.294323   6 C  s         
+    45     -2.969859  10 C  s                11     -1.638538   2 C  s         
+    26      1.164805   6 C  s                16      1.078999   2 C  px        
+    47      0.907366  10 C  py               32     -0.835647   6 C  py        
+    41      0.703105  10 C  s                17      0.687876   2 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.051623D+00
+              MO Center= -3.5D-01, -6.1D-01,  5.2D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.441049   1 C  s                30     -2.761478   6 C  s         
+    16      2.270566   2 C  px               15     -1.973827   2 C  s         
+     2     -1.608806   1 C  s                26      1.209755   6 C  s         
+    45      0.865962  10 C  s                 7      0.829858   1 C  px        
+    11      0.747087   2 C  s                46     -0.592051  10 C  px        
 
 
  center of mass
  --------------
- x =   0.02669653 y =  -0.00116096 z =   0.03026348
+ x =   0.02669731 y =  -0.00115953 z =   0.03025834
 
  moments of inertia (a.u.)
  ------------------
-         193.566417325493          -8.438335132506          13.370828858931
-          -8.438335132506         212.304016307710          15.630801547945
-          13.370828858931          15.630801547945         375.883064595219
+         193.566890826054          -8.438556626122          13.370088029203
+          -8.438556626122         212.303543498013          15.630157236087
+          13.370088029203          15.630157236087         375.883544032712
 
      Multipole analysis of the density
      ---------------------------------
@@ -43801,19 +70838,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.052422     -0.343645     -0.343645      0.634868
-     1   0 1 0     -0.193246      0.492242      0.492242     -1.177730
-     1   0 0 1      0.001304     -0.376808     -0.376808      0.754920
+     1   1 0 0     -0.052429     -0.343659     -0.343659      0.634888
+     1   0 1 0     -0.193149      0.492272      0.492272     -1.177694
+     1   0 0 1      0.001270     -0.376760     -0.376760      0.754790
 
-     2   2 0 0    -19.015394    -73.986897    -73.986897    128.958400
-     2   1 1 0      0.392007     -2.830797     -2.830797      6.053600
-     2   1 0 1      0.124675      4.231076      4.231076     -8.337478
-     2   0 2 0    -19.924450    -67.124123    -67.124123    114.323796
-     2   0 1 1     -0.404177      4.714632      4.714632     -9.833442
-     2   0 0 2    -20.570425    -17.221510    -17.221510     13.872595
+     2   2 0 0    -19.015469    -73.986814    -73.986814    128.958160
+     2   1 1 0      0.392053     -2.830856     -2.830856      6.053764
+     2   1 0 1      0.124717      4.230868      4.230868     -8.337019
+     2   0 2 0    -19.924377    -67.124206    -67.124206    114.324034
+     2   0 1 1     -0.404226      4.714445      4.714445     -9.833117
+     2   0 0 2    -20.570430    -17.221471    -17.221471     13.872513
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -43834,28 +70932,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.404927  -1.298599   0.285395    0.001996  -0.003575  -0.004738
-   2 C       0.027956   0.194814   0.171538    0.008979  -0.014606  -0.015618
-   3 H      -2.793491  -2.295392  -1.497387   -0.003406  -0.001590   0.000379
-   4 H      -3.969580  -0.023884   0.654738    0.006705  -0.001426  -0.001134
-   5 H      -2.331685  -2.732928   1.769340    0.000206   0.000899  -0.002841
-   6 C       2.346063  -1.364243  -0.042822    0.003606  -0.004597   0.021778
-   7 H       2.460850  -2.805478   1.492552    0.004241   0.006291   0.028017
-   8 H       4.094638  -0.256471   0.034064    0.003599  -0.001901   0.001983
-   9 H       1.756204  -1.578322  -2.131407   -0.038198   0.042807  -0.020129
-  10 C       0.174841   2.656479  -0.256910    0.002641  -0.009337  -0.015814
-  11 H      -1.452939   3.836656  -0.034864    0.008647  -0.009209   0.008431
-  12 H       2.007272   3.547381  -0.475318    0.000984  -0.003756  -0.000315
+   1 C      -2.404925  -1.298601   0.285379    0.001996  -0.003573  -0.004736
+   2 C       0.027951   0.194817   0.171506    0.008976  -0.014611  -0.015621
+   3 H      -2.793495  -2.295407  -1.497394   -0.003406  -0.001590   0.000378
+   4 H      -3.969573  -0.023883   0.654732    0.006706  -0.001426  -0.001134
+   5 H      -2.331670  -2.732920   1.769343    0.000205   0.000899  -0.002840
+   6 C       2.346065  -1.364247  -0.042819    0.003609  -0.004598   0.021779
+   7 H       2.460843  -2.805455   1.492587    0.004241   0.006291   0.028017
+   8 H       4.094630  -0.256471   0.034054    0.003597  -0.001901   0.001983
+   9 H       1.756191  -1.578325  -2.131401   -0.038198   0.042808  -0.020128
+  10 C       0.174847   2.656490  -0.256893    0.002641  -0.009330  -0.015813
+  11 H      -1.452937   3.836644  -0.034872    0.008649  -0.009211   0.008430
+  12 H       2.007276   3.547372  -0.475304    0.000984  -0.003758  -0.000316
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     3
- neb: final energy  -156.33530781592742     
+ neb: final energy  -156.33530601609417     
  neb: running bead                     4
 
                                  NWChem DFT Module
@@ -43865,6 +70963,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -43881,9 +70989,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -43912,7 +71020,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -43924,331 +71032,582 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    299.3
-   Time prior to 1st pass:    299.3
+   Time after variat. SCF:     52.5
+   Time prior to 1st pass:     52.5
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215554
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.951D+05 #integrals = 8.867D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1149533
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
- Grid integrated density:      32.000033023460
+ Grid integrated density:      32.000033025909
  Requested integration accuracy:   0.10E-05
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2707414640 -2.77D+02  6.77D-04  6.98D-04   300.0
- Grid integrated density:      32.000033030900
+ d= 0,ls=0.0,diis     1   -156.2707383140 -2.77D+02  6.77D-04  6.98D-04    52.6
+ Grid integrated density:      32.000033033665
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     2   -156.2708965431 -1.55D-04  1.78D-04  2.39D-05   300.3
- Grid integrated density:      32.000033028710
+ d= 0,ls=0.0,diis     2   -156.2708933339 -1.55D-04  1.80D-04  2.42D-05    52.6
+ Grid integrated density:      32.000033030943
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     3   -156.2708970791 -5.36D-07  8.50D-05  2.71D-05   300.6
- Grid integrated density:      32.000033032106
+ d= 0,ls=0.0,diis     3   -156.2708938112 -4.77D-07  8.61D-05  2.77D-05    52.6
+ Grid integrated density:      32.000033034809
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     4   -156.2709005244 -3.45D-06  1.81D-05  5.24D-07   300.9
- Grid integrated density:      32.000033032689
+ d= 0,ls=0.0,diis     4   -156.2708973526 -3.54D-06  1.75D-05  5.14D-07    52.7
+ Grid integrated density:      32.000033035160
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     5   -156.2709006066 -8.22D-08  3.72D-06  2.33D-08   301.2
- Grid integrated density:      32.000033032601
- Requested integration accuracy:   0.10E-05
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2709006103 -3.68D-09  9.75D-07  3.66D-09   301.5
- Grid integrated density:      32.000033032748
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     7   -156.2709006107 -3.87D-10  1.02D-06  4.96D-10   301.8
+ d= 0,ls=0.0,diis     5   -156.2708974329 -8.03D-08  3.81D-06  2.22D-08    52.7
 
 
-         Total DFT energy =     -156.270900610654
-      One electron energy =     -447.567602063912
-           Coulomb energy =      195.010060209053
-    Exchange-Corr. energy =      -24.557238147414
- Nuclear repulsion energy =      120.843879391620
+         Total DFT energy =     -156.270897432940
+      One electron energy =     -447.567657303940
+           Coulomb energy =      195.009944586176
+    Exchange-Corr. energy =      -24.557221902998
+ Nuclear repulsion energy =      120.844037187823
 
- Numeric. integr. density =       32.000033032748
+ Numeric. integr. density =       32.000033035160
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.008460D+01
+ Vector    1  Occ=2.000000D+00  E=-1.013714D+01
+              MO Center=  3.3D-02,  7.3D-02,  8.3D-02, r^2= 3.3D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985270   2 C  s                11      0.112615   2 C  s         
+    15     -0.102016   2 C  s                25     -0.040163   6 C  s         
+    45      0.032435  10 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.013215D+01
+              MO Center=  1.3D+00, -7.3D-01,  6.5D-02, r^2= 3.4D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985131   6 C  s                26      0.110218   6 C  s         
+    30     -0.083359   6 C  s                10      0.040189   2 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011813D+01
+              MO Center= -1.3D+00, -7.1D-01,  1.6D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.985949   1 C  s                 2      0.112552   1 C  s         
+     6     -0.094836   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.008459D+01
               MO Center=  1.1D-01,  1.4D+00, -2.2D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985484  10 C  s         
+    40      0.985484  10 C  s                41      0.107201  10 C  s         
+    45     -0.082733  10 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.285706D-01
+ Vector    5  Occ=2.000000D+00  E=-8.285775D-01
               MO Center=  1.5D-01, -4.2D-02, -2.8D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.391938   2 C  s                30      0.230954   6 C  s         
-     6      0.189539   1 C  s                10     -0.168973   2 C  s         
-    11      0.165913   2 C  s                45      0.152791  10 C  s         
+    15      0.391939   2 C  s                30      0.230959   6 C  s         
+     6      0.189547   1 C  s                10     -0.168973   2 C  s         
+    11      0.165912   2 C  s                45      0.152776  10 C  s         
+    25     -0.106856   6 C  s                26      0.106073   6 C  s         
+    41      0.101220  10 C  s                40     -0.091966  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.986066D-01
+ Vector    6  Occ=2.000000D+00  E=-6.986141D-01
               MO Center= -6.6D-01, -5.3D-01,  1.1D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.562077   1 C  s                30     -0.275539   6 C  s         
-     1     -0.184213   1 C  s                 2      0.174391   1 C  s         
-    12     -0.152006   2 C  px        
+     6      0.562076   1 C  s                30     -0.275565   6 C  s         
+     1     -0.184211   1 C  s                 2      0.174391   1 C  s         
+    12     -0.152012   2 C  px               45     -0.111152  10 C  s         
+    21      0.110378   4 H  s                19      0.105695   3 H  s         
+    23      0.105653   5 H  s                25      0.093679   6 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.702611D-01
+ Vector    7  Occ=2.000000D+00  E=-6.702629D-01
               MO Center=  4.1D-01,  4.1D-01, -1.0D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.414768  10 C  s                30      0.396463   6 C  s         
-    13     -0.203923   2 C  py               41     -0.169782  10 C  s         
-    40      0.164177  10 C  s         
+    45     -0.414764  10 C  s                30      0.396444   6 C  s         
+    13     -0.203931   2 C  py               41     -0.169786  10 C  s         
+    40      0.164181  10 C  s                25     -0.132513   6 C  s         
+    26      0.129609   6 C  s                49     -0.106037  11 H  s         
+    34      0.088162   7 H  s                51     -0.087344  12 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.238201D-01
+ Vector    8  Occ=2.000000D+00  E=-5.238235D-01
               MO Center=  4.1D-01,  3.5D-02,  7.4D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.467179   2 C  s                30     -0.285883   6 C  s         
-    45     -0.266513  10 C  s                 6     -0.178484   1 C  s         
-    27     -0.178698   6 C  px               43     -0.158166  10 C  py        
+    15      0.467169   2 C  s                30     -0.285890   6 C  s         
+    45     -0.266507  10 C  s                 6     -0.178485   1 C  s         
+    27     -0.178707   6 C  px               43     -0.158142  10 C  py        
+     3      0.138020   1 C  px               36     -0.126650   8 H  s         
+    10     -0.114326   2 C  s                34     -0.110702   7 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.703378D-01
+ Vector    9  Occ=2.000000D+00  E=-4.703435D-01
               MO Center=  1.2D-01, -2.4D-01, -5.2D-03, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29     -0.173247   6 C  pz               42      0.172063  10 C  px        
-    12      0.165905   2 C  px        
+    29     -0.173260   6 C  pz               42      0.172040  10 C  px        
+    12      0.165903   2 C  px                4     -0.145558   1 C  py        
+    34     -0.144930   7 H  s                16      0.135711   2 C  px        
+    28      0.136127   6 C  py               33     -0.134951   6 C  pz        
+    19      0.123851   3 H  s                 3     -0.118831   1 C  px        
 
- Vector   10  Occ=2.000000D+00  E=-4.477666D-01
+ Vector   10  Occ=2.000000D+00  E=-4.477695D-01
               MO Center=  2.9D-02,  1.8D-01,  6.3D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.222529  10 C  py               13      0.215618   2 C  py        
-    27      0.193954   6 C  px               45     -0.193082  10 C  s         
-    17      0.171424   2 C  py                3     -0.159528   1 C  px        
-     4      0.153086   1 C  py        
+    43     -0.222523  10 C  py               13      0.215602   2 C  py        
+    27      0.193943   6 C  px               45     -0.193110  10 C  s         
+    17      0.171420   2 C  py                3     -0.159522   1 C  px        
+     4      0.153105   1 C  py               36      0.140397   8 H  s         
+    21      0.138691   4 H  s                31      0.124061   6 C  px        
 
- Vector   11  Occ=2.000000D+00  E=-4.286805D-01
+ Vector   11  Occ=2.000000D+00  E=-4.286853D-01
               MO Center= -4.6D-01, -1.3D-01,  1.1D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.255840   1 C  pz                9      0.196586   1 C  pz        
-    42      0.176585  10 C  px               23      0.158903   5 H  s         
+     5      0.255844   1 C  pz                9      0.196590   1 C  pz        
+    42      0.176578  10 C  px               23      0.158908   5 H  s         
+    24      0.135321   5 H  s                49     -0.133794  11 H  s         
+    14      0.122190   2 C  pz               19     -0.122432   3 H  s         
+    12      0.119586   2 C  px               39     -0.119754   9 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.889577D-01
+ Vector   12  Occ=2.000000D+00  E=-3.889639D-01
               MO Center= -4.3D-01, -3.2D-01, -8.0D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.219173   1 C  pz               19     -0.180652   3 H  s         
-     9      0.178185   1 C  pz               29     -0.178256   6 C  pz        
-    43      0.178631  10 C  py               20     -0.168603   3 H  s         
-     4      0.160460   1 C  py               33     -0.159557   6 C  pz        
-    13     -0.152821   2 C  py        
+     5      0.219176   1 C  pz               19     -0.180654   3 H  s         
+     9      0.178187   1 C  pz               29     -0.178254   6 C  pz        
+    43      0.178639  10 C  py               20     -0.168601   3 H  s         
+     4      0.160468   1 C  py               33     -0.159555   6 C  pz        
+    13     -0.152822   2 C  py               21      0.140116   4 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.728347D-01
+ Vector   13  Occ=2.000000D+00  E=-3.728377D-01
               MO Center= -3.0D-01, -2.2D-02,  1.6D-01, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.241821   1 C  py               42      0.216269  10 C  px        
-     8      0.193634   1 C  py               23     -0.170808   5 H  s         
-    24     -0.164629   5 H  s                21      0.162392   4 H  s         
-    51      0.154491  12 H  s                46      0.150271  10 C  px        
+     4      0.241801   1 C  py               42      0.216270  10 C  px        
+     8      0.193619   1 C  py               23     -0.170797   5 H  s         
+    24     -0.164617   5 H  s                21      0.162394   4 H  s         
+    51      0.154487  12 H  s                46      0.150270  10 C  px        
+    52      0.149156  12 H  s                22      0.147361   4 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.521608D-01
+ Vector   14  Occ=2.000000D+00  E=-3.521662D-01
               MO Center=  2.6D-01, -1.4D-01,  7.9D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.253930   1 C  px               12     -0.204873   2 C  px        
-     7      0.197665   1 C  px               37      0.195625   8 H  s         
-    27      0.191851   6 C  px               36      0.170603   8 H  s         
+     3      0.253919   1 C  px               12     -0.204859   2 C  px        
+     7      0.197652   1 C  px               37      0.195616   8 H  s         
+    27      0.191836   6 C  px               36      0.170596   8 H  s         
+    31      0.148252   6 C  px               13     -0.147134   2 C  py        
+    52      0.147798  12 H  s                 6      0.131342   1 C  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.270838D-01
+ Vector   15  Occ=2.000000D+00  E=-3.270849D-01
               MO Center=  3.4D-01, -1.5D-01, -4.7D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.252302   6 C  py               12      0.198508   2 C  px        
-    32      0.197316   6 C  py               39     -0.188069   9 H  s         
-    14      0.168064   2 C  pz               16      0.152396   2 C  px        
+    28      0.252306   6 C  py               12      0.198508   2 C  px        
+    32      0.197323   6 C  py               39     -0.188068   9 H  s         
+    14      0.168066   2 C  pz               16      0.152393   2 C  px        
+    18      0.144463   2 C  pz               35     -0.145035   7 H  s         
+    50      0.128819  11 H  s                27     -0.126243   6 C  px        
 
- Vector   16  Occ=2.000000D+00  E=-2.037323D-01
+ Vector   16  Occ=2.000000D+00  E=-2.037317D-01
               MO Center=  3.4D-01,  4.6D-01, -2.2D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.389673  10 C  pz               44      0.339382  10 C  pz        
-    18      0.275653   2 C  pz               33     -0.234796   6 C  pz        
-    14      0.224645   2 C  pz               39      0.215946   9 H  s         
-    29     -0.190118   6 C  pz        
+    48      0.389667  10 C  pz               44      0.339379  10 C  pz        
+    18      0.275665   2 C  pz               33     -0.234802   6 C  pz        
+    14      0.224652   2 C  pz               39      0.215937   9 H  s         
+    29     -0.190122   6 C  pz               32     -0.138044   6 C  py        
+    28     -0.133688   6 C  py               30      0.116916   6 C  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.406509D-02
+ Vector   17  Occ=0.000000D+00  E= 3.407125D-02
               MO Center=  6.0D-02,  1.9D-01, -3.7D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.723587   9 H  s                18      0.663986   2 C  pz        
-    48     -0.509610  10 C  pz               20      0.485349   3 H  s         
-    14      0.360972   2 C  pz               44     -0.247362  10 C  pz        
-     6     -0.242331   1 C  s                 9      0.160645   1 C  pz        
-    30     -0.160412   6 C  s         
+    39      0.723468   9 H  s                18      0.664034   2 C  pz        
+    48     -0.509673  10 C  pz               20      0.485367   3 H  s         
+    14      0.360992   2 C  pz               44     -0.247392  10 C  pz        
+     6     -0.242301   1 C  s                 9      0.160662   1 C  pz        
+    30     -0.160270   6 C  s                33      0.142632   6 C  pz        
 
- Vector   18  Occ=0.000000D+00  E= 4.054964D-02
+ Vector   18  Occ=0.000000D+00  E= 4.054087D-02
               MO Center=  8.0D-01, -5.0D-01, -4.2D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.874543   6 C  s                39     -0.868605   9 H  s         
-    33     -0.462160   6 C  pz               35     -0.458855   7 H  s         
-    32     -0.303760   6 C  py               48     -0.294164  10 C  pz        
-    45      0.267400  10 C  s                24     -0.233418   5 H  s         
-    29     -0.228642   6 C  pz               18      0.212450   2 C  pz        
+    30      0.874575   6 C  s                39     -0.868726   9 H  s         
+    33     -0.462156   6 C  pz               35     -0.458869   7 H  s         
+    32     -0.303774   6 C  py               48     -0.294093  10 C  pz        
+    45      0.267352  10 C  s                24     -0.233401   5 H  s         
+    29     -0.228639   6 C  pz               18      0.212327   2 C  pz        
 
- Vector   19  Occ=0.000000D+00  E= 1.334273D-01
+ Vector   19  Occ=0.000000D+00  E= 1.334255D-01
               MO Center= -1.0D-01,  3.9D-02,  1.4D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.395918   1 C  s                22     -0.913182   4 H  s         
-    37     -0.863753   8 H  s                52     -0.703886  12 H  s         
-    24     -0.657961   5 H  s                45      0.615688  10 C  s         
-    30      0.545760   6 C  s                31      0.518005   6 C  px        
-    47      0.497452  10 C  py               20     -0.468596   3 H  s         
+     6      1.395957   1 C  s                22     -0.913200   4 H  s         
+    37     -0.863791   8 H  s                52     -0.703823  12 H  s         
+    24     -0.658012   5 H  s                45      0.615604  10 C  s         
+    30      0.545783   6 C  s                31      0.518020   6 C  px        
+    47      0.497419  10 C  py               20     -0.468585   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.616485D-01
+ Vector   20  Occ=0.000000D+00  E= 1.616434D-01
               MO Center=  5.2D-01, -8.8D-01,  4.4D-01, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.171452   7 H  s                24      0.915889   5 H  s         
-    37     -0.783607   8 H  s                33     -0.724368   6 C  pz        
-    32      0.704738   6 C  py                8      0.668935   1 C  py        
-    39     -0.476358   9 H  s                22     -0.335604   4 H  s         
-     9     -0.311812   1 C  pz               52     -0.309241  12 H  s         
+    35      1.171405   7 H  s                24      0.916090   5 H  s         
+    37     -0.783540   8 H  s                33     -0.724378   6 C  pz        
+    32      0.704728   6 C  py                8      0.669022   1 C  py        
+    39     -0.476394   9 H  s                22     -0.335801   4 H  s         
+     9     -0.311897   1 C  pz               52     -0.309050  12 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.695616D-01
+ Vector   21  Occ=0.000000D+00  E= 1.695602D-01
               MO Center= -6.8D-01,  3.5D-01,  2.0D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.020645   4 H  s                50      0.900866  11 H  s         
-    52     -0.814061  12 H  s                 7      0.805692   1 C  px        
-    24     -0.794826   5 H  s                46      0.741662  10 C  px        
-     8     -0.463577   1 C  py               31      0.344104   6 C  px        
-    16      0.289483   2 C  px               37     -0.264283   8 H  s         
+    22      1.020598   4 H  s                50      0.900898  11 H  s         
+    52     -0.814042  12 H  s                 7      0.805745   1 C  px        
+    24     -0.794651   5 H  s                46      0.741653  10 C  px        
+     8     -0.463443   1 C  py               31      0.344169   6 C  px        
+    16      0.289548   2 C  px               37     -0.264486   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.801772D-01
+ Vector   22  Occ=0.000000D+00  E= 1.801730D-01
               MO Center= -1.8D-01, -7.6D-01,  3.3D-02, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.700390   1 C  s                20     -1.114785   3 H  s         
-    30     -1.012831   6 C  s                35      0.898505   7 H  s         
-    24     -0.726888   5 H  s                37      0.647116   8 H  s         
-    33     -0.481520   6 C  pz               45     -0.463255  10 C  s         
-    22     -0.458564   4 H  s                52      0.451223  12 H  s         
+     6      1.700320   1 C  s                20     -1.114716   3 H  s         
+    30     -1.012969   6 C  s                35      0.898592   7 H  s         
+    24     -0.726853   5 H  s                37      0.647241   8 H  s         
+    33     -0.481577   6 C  pz               45     -0.463095  10 C  s         
+    22     -0.458584   4 H  s                52      0.451181  12 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.015039D-01
+ Vector   23  Occ=0.000000D+00  E= 2.015044D-01
               MO Center=  6.4D-01,  4.4D-01,  2.1D-02, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.486903   6 C  s                45     -1.414307  10 C  s         
-    37     -0.960649   8 H  s                50      0.926756  11 H  s         
-    52      0.912492  12 H  s                35     -0.715609   7 H  s         
-    20     -0.608932   3 H  s                15     -0.579832   2 C  s         
-    17      0.472742   2 C  py               47     -0.448793  10 C  py        
+    30      1.486814   6 C  s                45     -1.413996  10 C  s         
+    37     -0.960510   8 H  s                50      0.926566  11 H  s         
+    52      0.912377  12 H  s                35     -0.715558   7 H  s         
+    20     -0.609469   3 H  s                15     -0.580122   2 C  s         
+    17      0.472764   2 C  py               47     -0.448802  10 C  py        
 
- Vector   24  Occ=0.000000D+00  E= 2.090603D-01
+ Vector   24  Occ=0.000000D+00  E= 2.090599D-01
               MO Center= -1.0D+00, -3.1D-01, -1.3D-01, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.277628   3 H  s                 9      1.161886   1 C  pz        
-    45     -1.138384  10 C  s                24     -0.825511   5 H  s         
-    22     -0.818238   4 H  s                50      0.621283  11 H  s         
-    52      0.586178  12 H  s                15      0.435331   2 C  s         
-    18     -0.412765   2 C  pz               39     -0.323104   9 H  s         
+    20      1.277427   3 H  s                 9      1.161721   1 C  pz        
+    45     -1.138912  10 C  s                24     -0.825423   5 H  s         
+    22     -0.818153   4 H  s                50      0.621586  11 H  s         
+    52      0.586554  12 H  s                15      0.435107   2 C  s         
+    18     -0.412740   2 C  pz               39     -0.323102   9 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.416002D-01
+ Vector   25  Occ=0.000000D+00  E= 2.415988D-01
               MO Center= -9.1D-02,  3.1D-01,  2.0D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.050385  11 H  s                22     -0.947086   4 H  s         
-    37      0.847593   8 H  s                 8      0.828817   1 C  py        
-    32     -0.807516   6 C  py               24      0.757853   5 H  s         
-    35     -0.744813   7 H  s                46      0.737642  10 C  px        
-    52     -0.731083  12 H  s                30     -0.537083   6 C  s         
+    50      1.050399  11 H  s                22     -0.947100   4 H  s         
+    37      0.847582   8 H  s                 8      0.828875   1 C  py        
+    32     -0.807487   6 C  py               24      0.757764   5 H  s         
+    35     -0.744785   7 H  s                46      0.737630  10 C  px        
+    52     -0.731091  12 H  s                30     -0.537056   6 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.571441D-01
+ Vector   26  Occ=0.000000D+00  E= 2.571390D-01
               MO Center= -3.1D-01, -3.4D-01,  1.4D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.887599   2 C  s                 6     -1.225400   1 C  s         
-     7     -1.064486   1 C  px               31      1.004164   6 C  px        
-    30     -0.861335   6 C  s                45     -0.753027  10 C  s         
-    17     -0.685146   2 C  py                8     -0.626875   1 C  py        
-    50      0.485903  11 H  s                16     -0.331951   2 C  px        
+    15      2.887555   2 C  s                 6     -1.225304   1 C  s         
+     7     -1.064487   1 C  px               31      1.004175   6 C  px        
+    30     -0.861398   6 C  s                45     -0.753095  10 C  s         
+    17     -0.685164   2 C  py                8     -0.626775   1 C  py        
+    50      0.486050  11 H  s                16     -0.331848   2 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.489461D-01
+ Vector   27  Occ=0.000000D+00  E= 3.489453D-01
               MO Center=  3.7D-01,  1.3D-01, -1.6D-02, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.416982   2 C  px               30     -1.532511   6 C  s         
-    46     -1.417546  10 C  px               31      1.151336   6 C  px        
-    52      1.126550  12 H  s                32     -1.062779   6 C  py        
-     6      1.050177   1 C  s                50     -1.009774  11 H  s         
-    15      0.951430   2 C  s                 7      0.866167   1 C  px        
+    16      2.416967   2 C  px               30     -1.532459   6 C  s         
+    46     -1.417623  10 C  px               31      1.151304   6 C  px        
+    52      1.126622  12 H  s                32     -1.062741   6 C  py        
+     6      1.050193   1 C  s                50     -1.009859  11 H  s         
+    15      0.951265   2 C  s                 7      0.866175   1 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 4.185901D-01
+ Vector   28  Occ=0.000000D+00  E= 4.185958D-01
               MO Center=  1.4D-01,  1.0D+00, -1.7D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.997674   2 C  py               45     -2.843522  10 C  s         
-    47      2.630808  10 C  py               15      2.106853   2 C  s         
-    31     -1.010754   6 C  px                7      0.770075   1 C  px        
-    37      0.690397   8 H  s                18     -0.617260   2 C  pz        
-    48     -0.601123  10 C  pz               30      0.517360   6 C  s         
+    17      2.997698   2 C  py               45     -2.843568  10 C  s         
+    47      2.630874  10 C  py               15      2.106961   2 C  s         
+    31     -1.010703   6 C  px                7      0.770096   1 C  px        
+    37      0.690388   8 H  s                18     -0.617207   2 C  pz        
+    48     -0.601053  10 C  pz               30      0.517300   6 C  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.479512D-01
+ Vector   29  Occ=0.000000D+00  E= 6.479468D-01
               MO Center= -1.1D-01, -5.9D-01,  8.8D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.624390   6 C  px                8      0.587061   1 C  py        
-    27     -0.487409   6 C  px                7     -0.407183   1 C  px        
-     3      0.398121   1 C  px               21     -0.370424   4 H  s         
-     4     -0.341294   1 C  py               43      0.336937  10 C  py        
-    23      0.307201   5 H  s                36     -0.302819   8 H  s         
+    31      0.624409   6 C  px                8      0.587052   1 C  py        
+    27     -0.487421   6 C  px                7     -0.407234   1 C  px        
+     3      0.398160   1 C  px               21     -0.370419   4 H  s         
+     4     -0.341276   1 C  py               43      0.336905  10 C  py        
+    23      0.307182   5 H  s                36     -0.302821   8 H  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.755414D-01
+              MO Center= -6.4D-01, -2.6D-01, -4.4D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.771438   1 C  px               46     -0.590643  10 C  px        
+     8      0.551957   1 C  py               17      0.546055   2 C  py        
+    32     -0.540902   6 C  py                3     -0.529714   1 C  px        
+     9     -0.485128   1 C  pz               15     -0.414412   2 C  s         
+     4     -0.406775   1 C  py                6      0.400087   1 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.206355D-01
+              MO Center= -4.6D-02, -1.6D-01,  1.4D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.734391   1 C  px               17      0.701985   2 C  py        
+    15     -0.561686   2 C  s                31     -0.539706   6 C  px        
+     9      0.492655   1 C  pz               28     -0.430360   6 C  py        
+     3     -0.405516   1 C  px               44     -0.398892  10 C  pz        
+    32      0.382901   6 C  py               14     -0.370411   2 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.377271D-01
+              MO Center=  2.8D-01, -3.5D-01,  5.8D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.726838   6 C  px                9      0.655521   1 C  pz        
+    32     -0.482308   6 C  py               17     -0.450183   2 C  py        
+    28      0.432729   6 C  py               14     -0.426906   2 C  pz        
+    27     -0.412661   6 C  px                5     -0.395942   1 C  pz        
+    39      0.353246   9 H  s                18      0.326997   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.873263D-01
+              MO Center=  4.8D-01,  4.9D-01, -5.4D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.875565  10 C  pz               18      0.843520   2 C  pz        
+    17      0.739964   2 C  py               39      0.645455   9 H  s         
+    44      0.624538  10 C  pz               38     -0.591517   9 H  s         
+    14     -0.489611   2 C  pz               46      0.477131  10 C  px        
+     8     -0.410488   1 C  py               30      0.324602   6 C  s         
+
+ Vector   34  Occ=0.000000D+00  E= 7.932049D-01
+              MO Center= -1.8D-02,  2.2D-01,  2.4D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.983182   2 C  py                8     -0.692590   1 C  py        
+     9     -0.681520   1 C  pz               44     -0.680570  10 C  pz        
+    45     -0.588057  10 C  s                48      0.499418  10 C  pz        
+    46      0.379795  10 C  px               19     -0.350387   3 H  s         
+     4      0.327735   1 C  py               30      0.324109   6 C  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.045325D-01
+              MO Center=  9.1D-01, -2.8D-01,  2.0D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.253932   6 C  pz               29     -0.821609   6 C  pz        
+    39      0.731612   9 H  s                17     -0.711830   2 C  py        
+    45      0.619503  10 C  s                31      0.601869   6 C  px        
+    43     -0.371556  10 C  py                9     -0.357980   1 C  pz        
+     7     -0.325858   1 C  px               34     -0.326078   7 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.524021D-01
+              MO Center= -1.1D-01,  3.0D-01,  1.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.262377   2 C  px               31      0.778511   6 C  px        
+    12     -0.647159   2 C  px                7      0.618684   1 C  px        
+    49      0.522544  11 H  s                17     -0.463848   2 C  py        
+    30     -0.453057   6 C  s                 8      0.375645   1 C  py        
+    47     -0.359557  10 C  py               32     -0.354189   6 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.662954D-01
+              MO Center=  3.4D-02,  6.0D-01, -6.0D-03, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.809378   2 C  px               47      0.642154  10 C  py        
+     7      0.575904   1 C  px               51     -0.574417  12 H  s         
+    13     -0.494658   2 C  py                8      0.488328   1 C  py        
+    43     -0.448178  10 C  py               12     -0.412773   2 C  px        
+    33     -0.380556   6 C  pz               39     -0.372699   9 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.110490D-01
+              MO Center= -1.5D-01, -4.8D-01, -3.9D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.197212   2 C  py                9      1.123764   1 C  pz        
+    18     -0.990347   2 C  pz               33      0.910972   6 C  pz        
+    45     -0.902827  10 C  s                 8     -0.888133   1 C  py        
+    16     -0.801172   2 C  px               24     -0.735255   5 H  s         
+    30      0.678537   6 C  s                35     -0.681338   7 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.724347D-01
+              MO Center=  7.7D-01, -1.4D-01, -1.5D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32     -1.157634   6 C  py               16      1.084408   2 C  px        
+    37      0.993695   8 H  s                17      0.978908   2 C  py        
+     6      0.870469   1 C  s                45     -0.839224  10 C  s         
+    46     -0.815850  10 C  px               52      0.662516  12 H  s         
+    35     -0.613115   7 H  s                39     -0.600619   9 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.906858D-01
+              MO Center= -5.5D-01, -5.0D-01, -1.4D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.381231   1 C  py               22     -0.893542   4 H  s         
+    20      0.859769   3 H  s                16      0.785888   2 C  px        
+    30     -0.718530   6 C  s                17     -0.665398   2 C  py        
+     4     -0.651052   1 C  py                7     -0.579084   1 C  px        
+    32     -0.576960   6 C  py                9      0.514702   1 C  pz        
+
+ Vector   41  Occ=0.000000D+00  E= 1.018409D+00
+              MO Center=  3.2D-01, -5.1D-01,  3.0D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.016314   7 H  s                32      0.771733   6 C  py        
+    18     -0.719714   2 C  pz               34     -0.703492   7 H  s         
+    16     -0.628912   2 C  px               46      0.513012  10 C  px        
+     9      0.505405   1 C  pz                6     -0.490612   1 C  s         
+    20      0.485605   3 H  s                37     -0.479009   8 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.059378D+00
+              MO Center= -5.9D-01, -2.9D-01,  1.1D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.268092  10 C  px               24      1.125857   5 H  s         
+    50      0.920175  11 H  s                52     -0.810623  12 H  s         
+    20     -0.758664   3 H  s                23     -0.627329   5 H  s         
+    35     -0.608368   7 H  s                42     -0.604325  10 C  px        
+     9     -0.548224   1 C  pz               19      0.544878   3 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.075019D+00
+              MO Center= -1.8D-01,  4.5D-01, -3.1D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.127623  10 C  px               52     -1.112045  12 H  s         
+    50      0.912625  11 H  s                20      0.876996   3 H  s         
+    42     -0.634923  10 C  px               19     -0.603271   3 H  s         
+    39     -0.524360   9 H  s                51      0.502615  12 H  s         
+    37      0.486394   8 H  s                49     -0.406109  11 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.091436D+00
+              MO Center= -9.9D-01, -3.4D-01,  2.0D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      0.913522   4 H  s                46     -0.906778  10 C  px        
+    22     -0.737238   4 H  s                23     -0.592876   5 H  s         
+    32      0.552776   6 C  py               16     -0.449789   2 C  px        
+     8     -0.446451   1 C  py               24      0.447455   5 H  s         
+    42      0.434350  10 C  px               52      0.429961  12 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.128221D+00
+              MO Center= -2.1D-01, -8.4D-01,  3.1D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.278526   6 C  px               17     -1.113851   2 C  py        
+    22      0.932288   4 H  s                 7      0.760975   1 C  px        
+    37     -0.743789   8 H  s                35     -0.698007   7 H  s         
+    16      0.689304   2 C  px               34      0.690894   7 H  s         
+    45      0.676521  10 C  s                 6     -0.613896   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.138682D+00
+              MO Center=  5.7D-01,  5.4D-01, -1.8D-02, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.324273  10 C  py               50     -0.951753  11 H  s         
+    17      0.897234   2 C  py               37      0.823048   8 H  s         
+    52     -0.781864  12 H  s                36     -0.729435   8 H  s         
+    32      0.715578   6 C  py               43     -0.623348  10 C  py        
+    22      0.587870   4 H  s                16     -0.577180   2 C  px        
+
+ Vector   47  Occ=0.000000D+00  E= 1.179023D+00
+              MO Center=  4.5D-01, -1.2D-01,  7.4D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.041851   2 C  py               45     -1.811448  10 C  s         
+    47      1.132312  10 C  py               15      0.904432   2 C  s         
+     6      0.873699   1 C  s                16      0.848419   2 C  px        
+    13     -0.714587   2 C  py               32     -0.694146   6 C  py        
+     7      0.688813   1 C  px               30      0.681993   6 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.468986D+00
+              MO Center= -1.3D-01,  4.3D-01, -1.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.611854   2 C  px               46     -1.753904  10 C  px        
+    45     -1.731618  10 C  s                30     -1.663552   6 C  s         
+    41      0.842269  10 C  s                52      0.822497  12 H  s         
+    11      0.737660   2 C  s                17      0.740525   2 C  py        
+     2      0.631418   1 C  s                15     -0.618400   2 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.504820D+00
+              MO Center=  5.1D-03,  8.9D-01, -1.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.724310   2 C  px               45      2.393616  10 C  s         
+    46     -1.961262  10 C  px                6      1.552729   1 C  s         
+    30     -1.438355   6 C  s                41     -1.178494  10 C  s         
+    17     -1.080608   2 C  py               50     -1.036236  11 H  s         
+    51      0.535280  12 H  s                12     -0.521019   2 C  px        
+
+ Vector   50  Occ=0.000000D+00  E= 1.727147D+00
+              MO Center=  7.5D-01, -3.2D-01,  1.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.579939   6 C  s                15     -1.951940   2 C  s         
+     6      1.906052   1 C  s                26     -1.689036   6 C  s         
+    17      1.006998   2 C  py               45     -0.994476  10 C  s         
+     2     -0.745455   1 C  s                32      0.743025   6 C  py        
+    37     -0.676317   8 H  s                41      0.557074  10 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.840608D+00
+              MO Center= -8.2D-02,  1.3D-01,  1.5D-03, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      3.439946   2 C  s                45     -3.401836  10 C  s         
+     6      2.672090   1 C  s                30     -2.266350   6 C  s         
+    16      1.995230   2 C  px               17      1.260741   2 C  py        
+    11     -1.225828   2 C  s                47      1.146061  10 C  py        
+     2     -1.135718   1 C  s                41      1.013110  10 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.076351D+00
+              MO Center= -3.8D-01, -3.8D-01, -5.0D-02, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.040983   1 C  s                15     -3.712939   2 C  s         
+    45      1.647500  10 C  s                 2     -1.456648   1 C  s         
+    11      1.360240   2 C  s                16      1.281488   2 C  px        
+    30     -1.085618   6 C  s                 7      0.785755   1 C  px        
+    26      0.788705   6 C  s                47     -0.700268  10 C  py        
 
 
  center of mass
  --------------
- x =   0.04983990 y =  -0.03657841 z =   0.03010897
+ x =   0.04984197 y =  -0.03658186 z =   0.03009867
 
  moments of inertia (a.u.)
  ------------------
-         192.148095486343         -11.205300687572           8.148623985104
-         -11.205300687572         214.262813899174          26.137926491198
-           8.148623985104          26.137926491198         371.162721432622
+         192.148132376360         -11.205269785215           8.148193293461
+         -11.205269785215         214.261647492297          26.136867082773
+           8.148193293461          26.136867082773         371.162680092326
 
      Multipole analysis of the density
      ---------------------------------
@@ -44257,19 +71616,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.097176     -0.661113     -0.661113      1.225050
-     1   0 1 0     -0.235412      0.922752      0.922752     -2.080916
-     1   0 0 1      0.056884     -0.347048     -0.347048      0.750980
+     1   1 0 0     -0.097226     -0.661164     -0.661164      1.225103
+     1   0 1 0     -0.235244      0.922880      0.922880     -2.081004
+     1   0 0 1      0.056821     -0.346949     -0.346949      0.750718
 
-     2   2 0 0    -19.158124    -73.607101    -73.607101    128.056078
-     2   1 1 0      0.575647     -3.810975     -3.810975      8.197596
-     2   1 0 1      0.306398      2.697419      2.697419     -5.088440
-     2   0 2 0    -20.460122    -66.002636    -66.002636    111.545150
-     2   0 1 1     -0.607698      7.866320      7.866320    -16.340338
-     2   0 0 2    -20.610535    -18.175961    -18.175961     15.741388
+     2   2 0 0    -19.158081    -73.606856    -73.606856    128.055630
+     2   1 1 0      0.575797     -3.810926     -3.810926      8.197650
+     2   1 0 1      0.306440      2.697273      2.697273     -5.088106
+     2   0 2 0    -20.459829    -66.002551    -66.002551    111.545273
+     2   0 1 1     -0.607819      7.866006      7.866006    -16.339831
+     2   0 0 2    -20.610318    -18.175714    -18.175714     15.741111
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -44290,28 +71710,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.381013  -1.348943   0.297168    0.002286  -0.004640  -0.004813
-   2 C       0.059680   0.140292   0.156937    0.018922  -0.028453  -0.024593
-   3 H      -2.825809  -2.260029  -1.511571   -0.002366  -0.000425   0.001103
-   4 H      -3.914440  -0.069598   0.758344    0.007115  -0.001872  -0.001319
-   5 H      -2.291599  -2.841871   1.719496   -0.000854   0.000412  -0.002941
-   6 C       2.379343  -1.374948   0.122130    0.005179  -0.003574   0.046926
-   7 H       2.439758  -2.868775   1.622775    0.004789   0.005403   0.033550
-   8 H       4.124660  -0.272429   0.219102    0.004297  -0.001676   0.002289
-   9 H       1.456332  -1.055269  -2.238949   -0.056704   0.060284  -0.039575
-  10 C       0.203959   2.591414  -0.419823    0.004087  -0.010848  -0.022367
-  11 H      -1.390603   3.789219  -0.133834    0.011715  -0.010063   0.011735
-  12 H       2.054933   3.450951  -0.622857    0.001534  -0.004548   0.000006
+   1 C      -2.381009  -1.348943   0.297150    0.002285  -0.004638  -0.004810
+   2 C       0.059678   0.140287   0.156889    0.018919  -0.028455  -0.024599
+   3 H      -2.825813  -2.260046  -1.511577   -0.002365  -0.000424   0.001102
+   4 H      -3.914429  -0.069597   0.758334    0.007115  -0.001873  -0.001319
+   5 H      -2.291583  -2.841858   1.719500   -0.000854   0.000412  -0.002941
+   6 C       2.379341  -1.374967   0.122118    0.005180  -0.003577   0.046922
+   7 H       2.439751  -2.868745   1.622823    0.004789   0.005404   0.033548
+   8 H       4.124651  -0.272427   0.219086    0.004297  -0.001674   0.002289
+   9 H       1.456307  -1.055259  -2.238921   -0.056702   0.060283  -0.039569
+  10 C       0.203971   2.591420  -0.419797    0.004087  -0.010848  -0.022364
+  11 H      -1.390602   3.789204  -0.133845    0.011715  -0.010063   0.011735
+  12 H       2.054939   3.450944  -0.622840    0.001534  -0.004548   0.000005
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     4
- neb: final energy  -156.27090061065360     
+ neb: final energy  -156.27089743293965     
  neb: running bead                     5
 
                                  NWChem DFT Module
@@ -44321,6 +71741,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -44337,9 +71767,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -44368,7 +71798,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -44380,316 +71810,573 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    302.4
-   Time prior to 1st pass:    302.4
+   Time after variat. SCF:     53.0
+   Time prior to 1st pass:     53.0
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215554
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.955D+05 #integrals = 8.858D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1149533
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2035783151 -2.77D+02  4.50D-04  3.36D-04   303.0
- d= 0,ls=0.0,diis     2   -156.2036413399 -6.30D-05  1.76D-04  9.76D-06   303.3
- d= 0,ls=0.0,diis     3   -156.2036394470  1.89D-06  1.29D-04  2.63D-05   303.6
- d= 0,ls=0.0,diis     4   -156.2036429056 -3.46D-06  3.91D-05  5.50D-06   303.9
- d= 0,ls=0.0,diis     5   -156.2036437220 -8.16D-07  1.05D-05  6.04D-08   304.2
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2036437323 -1.03D-08  3.68D-06  2.98D-08   304.5
- d= 0,ls=0.0,diis     7   -156.2036437371 -4.82D-09  3.37D-06  2.45D-09   304.8
+ d= 0,ls=0.0,diis     1   -156.2035790166 -2.77D+02  4.45D-04  3.37D-04    53.0
+ d= 0,ls=0.0,diis     2   -156.2036422691 -6.33D-05  1.52D-04  8.27D-06    53.1
+ d= 0,ls=0.0,diis     3   -156.2036423275 -5.84D-08  9.88D-05  1.30D-05    53.1
+ d= 0,ls=0.0,diis     4   -156.2036436891 -1.36D-06  3.96D-05  4.99D-06    53.1
+ d= 0,ls=0.0,diis     5   -156.2036444247 -7.36D-07  1.20D-05  7.75D-08    53.2
+ d= 0,ls=0.0,diis     6   -156.2036444392 -1.45D-08  3.68D-06  3.16D-08    53.2
 
 
-         Total DFT energy =     -156.203643737086
-      One electron energy =     -446.586412766795
-           Coulomb energy =      194.487728372409
-    Exchange-Corr. energy =      -24.529025481181
- Nuclear repulsion energy =      120.424066138481
+         Total DFT energy =     -156.203644439188
+      One electron energy =     -446.586866990988
+           Coulomb energy =      194.488020506414
+    Exchange-Corr. energy =      -24.529049800416
+ Nuclear repulsion energy =      120.424251845802
 
- Numeric. integr. density =       31.999985431169
+ Numeric. integr. density =       31.999985430226
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.008487D+01
+ Vector    1  Occ=2.000000D+00  E=-1.016263D+01
+              MO Center=  7.2D-02,  1.3D-02,  2.8D-02, r^2= 2.9D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.986647   2 C  s                11      0.115087   2 C  s         
+    15     -0.108902   2 C  s                45      0.031096  10 C  s         
+    30      0.025028   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.012457D+01
+              MO Center= -1.2D+00, -7.4D-01,  1.6D-01, r^2= 3.4D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.985883   1 C  s                 2      0.112597   1 C  s         
+     6     -0.094879   1 C  s                25     -0.028667   6 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011720D+01
+              MO Center=  1.3D+00, -7.4D-01,  2.0D-01, r^2= 3.4D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985341   6 C  s                26      0.107943   6 C  s         
+    30     -0.077786   6 C  s                 1      0.028179   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.008485D+01
               MO Center=  1.2D-01,  1.3D+00, -3.1D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985575  10 C  s         
+    40      0.985575  10 C  s                41      0.107349  10 C  s         
+    45     -0.081001  10 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.370353D-01
+ Vector    5  Occ=2.000000D+00  E=-8.370425D-01
               MO Center=  1.3D-01, -5.6D-02, -6.6D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.454805   2 C  s                 6      0.193174   1 C  s         
-    10     -0.175804   2 C  s                11      0.166881   2 C  s         
-    30      0.166492   6 C  s         
+    15      0.454816   2 C  s                 6      0.193169   1 C  s         
+    10     -0.175806   2 C  s                11      0.166882   2 C  s         
+    30      0.166493   6 C  s                45      0.136814  10 C  s         
+    26      0.099606   6 C  s                25     -0.096142   6 C  s         
+    41      0.096570  10 C  s                 2      0.090228   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.026334D-01
+ Vector    6  Occ=2.000000D+00  E=-7.026365D-01
               MO Center= -7.2D-01, -5.1D-01,  9.4D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.562457   1 C  s                30     -0.202639   6 C  s         
-     1     -0.185807   1 C  s                 2      0.176610   1 C  s         
-    12     -0.152616   2 C  px        
+     6      0.562456   1 C  s                30     -0.202654   6 C  s         
+     1     -0.185808   1 C  s                 2      0.176612   1 C  s         
+    12     -0.152622   2 C  px               45     -0.139026  10 C  s         
+    21      0.110152   4 H  s                19      0.109575   3 H  s         
+    23      0.108096   5 H  s                15     -0.085874   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.635914D-01
+ Vector    7  Occ=2.000000D+00  E=-6.635942D-01
               MO Center=  5.0D-01,  3.0D-01,  3.0D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.400121   6 C  s                45     -0.397707  10 C  s         
-    13     -0.199444   2 C  py               41     -0.159096  10 C  s         
-    40      0.155564  10 C  s         
+    30      0.400115   6 C  s                45     -0.397700  10 C  s         
+    13     -0.199452   2 C  py               41     -0.159099  10 C  s         
+    40      0.155567  10 C  s                25     -0.143371   6 C  s         
+    26      0.143708   6 C  s                49     -0.103239  11 H  s         
+    34      0.099398   7 H  s                12      0.090174   2 C  px        
 
- Vector    8  Occ=2.000000D+00  E=-5.319331D-01
+ Vector    8  Occ=2.000000D+00  E=-5.319395D-01
               MO Center=  4.5D-01,  4.0D-02,  6.8D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.474143   2 C  s                30     -0.321258   6 C  s         
-    45     -0.297772  10 C  s                 6     -0.169037   1 C  s         
+    15      0.474127   2 C  s                30     -0.321268   6 C  s         
+    45     -0.297772  10 C  s                 6     -0.169031   1 C  s         
+    27     -0.149501   6 C  px               43     -0.142831  10 C  py        
+     3      0.125405   1 C  px               36     -0.119195   8 H  s         
+    34     -0.118205   7 H  s                49     -0.107931  11 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.746825D-01
+ Vector    9  Occ=2.000000D+00  E=-4.746867D-01
               MO Center= -5.6D-02, -2.2D-01, -2.3D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.177158   2 C  px               42      0.164073  10 C  px        
-    16      0.162204   2 C  px                3     -0.160144   1 C  px        
+    12      0.177162   2 C  px               42      0.164064  10 C  px        
+    16      0.162210   2 C  px                3     -0.160157   1 C  px        
+     6      0.143432   1 C  s                 4     -0.139951   1 C  py        
+    15     -0.137365   2 C  s                14     -0.134630   2 C  pz        
+    28      0.132480   6 C  py               29     -0.132881   6 C  pz        
 
- Vector   10  Occ=2.000000D+00  E=-4.482326D-01
+ Vector   10  Occ=2.000000D+00  E=-4.482340D-01
               MO Center= -2.6D-02,  5.7D-02,  9.1D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.198911   1 C  py               13      0.196608   2 C  py        
-    27      0.195071   6 C  px               43     -0.191645  10 C  py        
-    45     -0.190076  10 C  s                17      0.164287   2 C  py        
+     4      0.198910   1 C  py               13      0.196609   2 C  py        
+    27      0.195067   6 C  px               43     -0.191654  10 C  py        
+    45     -0.190098  10 C  s                17      0.164294   2 C  py        
+     8      0.144072   1 C  py               21      0.138672   4 H  s         
+    36      0.134809   8 H  s                 3     -0.133864   1 C  px        
 
- Vector   11  Occ=2.000000D+00  E=-4.324309D-01
+ Vector   11  Occ=2.000000D+00  E=-4.324341D-01
               MO Center= -6.1D-01, -3.8D-01,  3.4D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.292305   1 C  pz                9      0.225910   1 C  pz        
-    19     -0.160871   3 H  s         
+     5      0.292304   1 C  pz                9      0.225909   1 C  pz        
+    19     -0.160867   3 H  s                20     -0.145738   3 H  s         
+    23      0.136892   5 H  s                14      0.130335   2 C  pz        
+    28      0.126953   6 C  py               42      0.119351  10 C  px        
+    12      0.114383   2 C  px               24      0.110346   5 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.794905D-01
+ Vector   12  Occ=2.000000D+00  E=-3.794949D-01
               MO Center= -5.1D-01, -6.1D-02,  7.7D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13     -0.239713   2 C  py               43      0.239858  10 C  py        
-     4      0.231925   1 C  py                8      0.189814   1 C  py        
-    21      0.182462   4 H  s                22      0.180157   4 H  s         
-    17     -0.165025   2 C  py        
+    13     -0.239712   2 C  py               43      0.239869  10 C  py        
+     4      0.231890   1 C  py                8      0.189787   1 C  py        
+    21      0.182443   4 H  s                22      0.180140   4 H  s         
+    17     -0.165028   2 C  py               47      0.137282  10 C  py        
+    50      0.119401  11 H  s                27     -0.118752   6 C  px        
 
- Vector   13  Occ=2.000000D+00  E=-3.730806D-01
+ Vector   13  Occ=2.000000D+00  E=-3.730825D-01
               MO Center=  3.3D-01,  6.3D-02,  1.2D-01, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.234988  10 C  px               28     -0.169345   6 C  py        
-    46      0.169169  10 C  px               36     -0.154924   8 H  s         
-    49     -0.151765  11 H  s         
+    42      0.234971  10 C  px               28     -0.169322   6 C  py        
+    46      0.169151  10 C  px               36     -0.154937   8 H  s         
+    49     -0.151734  11 H  s                34      0.149160   7 H  s         
+    27     -0.142043   6 C  px               37     -0.139038   8 H  s         
+    50     -0.139252  11 H  s                35      0.134733   7 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.558601D-01
+ Vector   14  Occ=2.000000D+00  E=-3.558648D-01
               MO Center=  2.0D-01, -6.2D-02,  3.1D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.205120   1 C  px               42      0.167048  10 C  px        
-     7      0.160693   1 C  px               52      0.157522  12 H  s         
-    12     -0.154723   2 C  px               28      0.152525   6 C  py        
-    37      0.152082   8 H  s         
+     3      0.205085   1 C  px               42      0.167045  10 C  px        
+     7      0.160661   1 C  px               52      0.157512  12 H  s         
+    12     -0.154674   2 C  px               28      0.152554   6 C  py        
+    37      0.152059   8 H  s                39     -0.143704   9 H  s         
+    14      0.138805   2 C  pz               51      0.139131  12 H  s         
 
  Vector   15  Occ=2.000000D+00  E=-3.453996D-01
-              MO Center=  7.5D-02, -1.3D-01, -1.4D-01, r^2= 2.9D+00
+              MO Center=  7.4D-02, -1.3D-01, -1.4D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.217740   2 C  px               39     -0.199499   9 H  s         
-    14      0.178182   2 C  pz               27     -0.170996   6 C  px        
-    28      0.164509   6 C  py                5     -0.163683   1 C  pz        
-    20      0.160947   3 H  s                18      0.156834   2 C  pz        
-    16      0.154950   2 C  px               19      0.150707   3 H  s         
+    12      0.217763   2 C  px               39     -0.199462   9 H  s         
+    14      0.178168   2 C  pz               27     -0.171019   6 C  px        
+    28      0.164489   6 C  py                5     -0.163665   1 C  pz        
+    20      0.160945   3 H  s                18      0.156818   2 C  pz        
+    16      0.154967   2 C  px               19      0.150702   3 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-1.612042D-01
+ Vector   16  Occ=2.000000D+00  E=-1.612036D-01
               MO Center=  6.3D-01,  3.0D-01, -2.1D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.448192  10 C  pz               33     -0.380810   6 C  pz        
-    44      0.342478  10 C  pz               29     -0.258580   6 C  pz        
-    32     -0.206752   6 C  py               28     -0.185675   6 C  py        
-    39      0.161464   9 H  s         
+    48      0.448171  10 C  pz               33     -0.380833   6 C  pz        
+    44      0.342461  10 C  pz               29     -0.258599   6 C  pz        
+    32     -0.206780   6 C  py               28     -0.185695   6 C  py        
+    39      0.161428   9 H  s                18      0.144513   2 C  pz        
+    30      0.134547   6 C  s                15     -0.104829   2 C  s         
 
- Vector   17  Occ=0.000000D+00  E=-2.996119D-02
+ Vector   17  Occ=0.000000D+00  E=-2.996075D-02
               MO Center=  7.4D-01, -2.8D-01, -6.4D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.854987   9 H  s                30     -0.471242   6 C  s         
-    33      0.425096   6 C  pz               29      0.274167   6 C  pz        
-    48      0.271557  10 C  pz               38      0.256596   9 H  s         
-    45     -0.254803  10 C  s                32      0.191109   6 C  py        
-    44      0.185902  10 C  pz               35      0.184425   7 H  s         
+    39      0.854850   9 H  s                30     -0.471309   6 C  s         
+    33      0.425071   6 C  pz               29      0.274156   6 C  pz        
+    48      0.271715  10 C  pz               38      0.256578   9 H  s         
+    45     -0.254849  10 C  s                32      0.191121   6 C  py        
+    44      0.185990  10 C  pz               35      0.184480   7 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 3.148696D-02
+ Vector   18  Occ=0.000000D+00  E= 3.149813D-02
               MO Center=  6.0D-02,  1.1D-01, -3.9D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.778745   2 C  pz               39      0.660368   9 H  s         
-    20      0.476047   3 H  s                48     -0.433210  10 C  pz        
-    14      0.399189   2 C  pz               15     -0.366682   2 C  s         
-    44     -0.210577  10 C  pz               45      0.206999  10 C  s         
-    30      0.177646   6 C  s                17      0.175133   2 C  py        
+    18      0.778785   2 C  pz               39      0.660705   9 H  s         
+    20      0.476115   3 H  s                48     -0.433161  10 C  pz        
+    14      0.399183   2 C  pz               15     -0.366830   2 C  s         
+    44     -0.210533  10 C  pz               45      0.206888  10 C  s         
+    30      0.177517   6 C  s                17      0.175143   2 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.295029D-01
+ Vector   19  Occ=0.000000D+00  E= 1.295017D-01
               MO Center= -3.3D-01, -2.5D-01,  2.8D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.478065   1 C  s                24     -0.879268   5 H  s         
-    22     -0.859359   4 H  s                37     -0.687799   8 H  s         
-    52     -0.637126  12 H  s                30      0.622768   6 C  s         
-    45      0.576085  10 C  s                20     -0.511843   3 H  s         
-    35     -0.473420   7 H  s                47      0.469796  10 C  py        
+     6      1.478027   1 C  s                24     -0.879315   5 H  s         
+    22     -0.859335   4 H  s                37     -0.687835   8 H  s         
+    52     -0.637074  12 H  s                30      0.622805   6 C  s         
+    45      0.576019  10 C  s                20     -0.511777   3 H  s         
+    35     -0.473464   7 H  s                47      0.469776  10 C  py        
 
- Vector   20  Occ=0.000000D+00  E= 1.626697D-01
+ Vector   20  Occ=0.000000D+00  E= 1.626635D-01
               MO Center= -4.6D-01, -8.1D-01,  5.6D-01, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.113168   5 H  s                22     -1.009716   4 H  s         
-     8      0.939490   1 C  py               35      0.874633   7 H  s         
-    37     -0.629646   8 H  s                32      0.613026   6 C  py        
-    33     -0.425210   6 C  pz                9     -0.307749   1 C  pz        
-     7     -0.259589   1 C  px                4      0.255518   1 C  py        
+    24      1.112950   5 H  s                22     -1.009521   4 H  s         
+     8      0.939411   1 C  py               35      0.874879   7 H  s         
+    37     -0.629833   8 H  s                32      0.613120   6 C  py        
+    33     -0.425339   6 C  pz                9     -0.307736   1 C  pz        
+     7     -0.259333   1 C  px                4      0.255501   1 C  py        
 
- Vector   21  Occ=0.000000D+00  E= 1.674814D-01
-              MO Center=  2.5D-02,  3.7D-01,  1.3D-01, r^2= 5.3D+00
+ Vector   21  Occ=0.000000D+00  E= 1.674799D-01
+              MO Center=  2.4D-02,  3.7D-01,  1.3D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.911396  11 H  s                52     -0.855008  12 H  s         
-     7      0.819481   1 C  px               46      0.746431  10 C  px        
-    35      0.651326   7 H  s                22      0.640766   4 H  s         
-    37     -0.602160   8 H  s                15     -0.448239   2 C  s         
-    16      0.411055   2 C  px               31      0.398587   6 C  px        
+    50      0.911480  11 H  s                52     -0.854816  12 H  s         
+     7      0.819587   1 C  px               46      0.746354  10 C  px        
+    35      0.651177   7 H  s                22      0.641060   4 H  s         
+    37     -0.601875   8 H  s                15     -0.448256   2 C  s         
+    16      0.411114   2 C  px               31      0.398506   6 C  px        
 
- Vector   22  Occ=0.000000D+00  E= 1.796476D-01
+ Vector   22  Occ=0.000000D+00  E= 1.796456D-01
               MO Center= -2.5D-01, -5.4D-01, -1.3D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.788365   1 C  s                20     -1.193503   3 H  s         
-    30     -0.904045   6 C  s                35      0.715763   7 H  s         
-    37      0.664658   8 H  s                45     -0.624833  10 C  s         
-    24     -0.587901   5 H  s                52      0.557962  12 H  s         
-    15     -0.542396   2 C  s                22     -0.477444   4 H  s         
+     6      1.788353   1 C  s                20     -1.193333   3 H  s         
+    30     -0.904313   6 C  s                35      0.715771   7 H  s         
+    37      0.664965   8 H  s                45     -0.624667  10 C  s         
+    24     -0.588028   5 H  s                52      0.558026  12 H  s         
+    15     -0.542237   2 C  s                22     -0.477627   4 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.036169D-01
-              MO Center= -1.5D-02, -7.0D-01,  8.5D-02, r^2= 5.7D+00
+ Vector   23  Occ=0.000000D+00  E= 2.036151D-01
+              MO Center= -1.4D-02, -7.0D-01,  8.5D-02, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.540905   6 C  s                20     -1.104857   3 H  s         
-     9     -0.963879   1 C  pz               35     -0.828842   7 H  s         
-    37     -0.832162   8 H  s                15     -0.759843   2 C  s         
-    24      0.654338   5 H  s                22      0.591243   4 H  s         
-    45     -0.453017  10 C  s                50      0.386443  11 H  s         
+    30      1.540993   6 C  s                20     -1.104825   3 H  s         
+     9     -0.963709   1 C  pz               35     -0.828852   7 H  s         
+    37     -0.832157   8 H  s                15     -0.760062   2 C  s         
+    24      0.654072   5 H  s                22      0.590877   4 H  s         
+    45     -0.453746  10 C  s                50      0.386928  11 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.083984D-01
-              MO Center= -1.8D-01,  7.1D-01, -6.3D-02, r^2= 5.8D+00
+ Vector   24  Occ=0.000000D+00  E= 2.084016D-01
+              MO Center= -1.8D-01,  7.0D-01, -6.3D-02, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.764333  10 C  s                50     -1.042830  11 H  s         
-    52     -0.986607  12 H  s                20     -0.785149   3 H  s         
-    30     -0.776262   6 C  s                 9     -0.725575   1 C  pz        
-    22      0.643332   4 H  s                37      0.505630   8 H  s         
-    24      0.471376   5 H  s                35      0.416646   7 H  s         
+    45      1.764250  10 C  s                50     -1.042707  11 H  s         
+    52     -0.986571  12 H  s                20     -0.785534   3 H  s         
+    30     -0.775660   6 C  s                 9     -0.725882   1 C  pz        
+    22      0.643538   4 H  s                37      0.505246   8 H  s         
+    24      0.471554   5 H  s                35      0.416323   7 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.483317D-01
+ Vector   25  Occ=0.000000D+00  E= 2.483265D-01
               MO Center=  5.5D-02, -3.6D-01,  2.6D-01, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.304197   2 C  s                 6     -1.051670   1 C  s         
-     8     -0.876266   1 C  py               35      0.867321   7 H  s         
-    31      0.861885   6 C  px               37     -0.835539   8 H  s         
-    45     -0.774356  10 C  s                 7     -0.693671   1 C  px        
-    22      0.550347   4 H  s                16     -0.517537   2 C  px        
+    15      2.303992   2 C  s                 6     -1.051601   1 C  s         
+     8     -0.876275   1 C  py               35      0.867269   7 H  s         
+    31      0.861855   6 C  px               37     -0.835585   8 H  s         
+    45     -0.774386  10 C  s                 7     -0.693602   1 C  px        
+    22      0.550394   4 H  s                16     -0.517515   2 C  px        
 
  Vector   26  Occ=0.000000D+00  E= 2.505190D-01
-              MO Center= -5.9D-03,  4.0D-01,  1.6D-01, r^2= 5.5D+00
+              MO Center= -6.0D-03,  4.0D-01,  1.6D-01, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.572268   2 C  s                50      1.194603  11 H  s         
-    46      0.956917  10 C  px               52     -0.825205  12 H  s         
-     7     -0.791042   1 C  px               30     -0.743611   6 C  s         
-    32     -0.725173   6 C  py               24      0.708075   5 H  s         
-    37      0.620875   8 H  s                22     -0.529520   4 H  s         
+    15      1.572476   2 C  s                50      1.194642  11 H  s         
+    46      0.956906  10 C  px               52     -0.825171  12 H  s         
+     7     -0.791047   1 C  px               30     -0.743743   6 C  s         
+    32     -0.725148   6 C  py               24      0.708028   5 H  s         
+    37      0.620772   8 H  s                22     -0.529481   4 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.575755D-01
+ Vector   27  Occ=0.000000D+00  E= 3.575736D-01
               MO Center=  4.6D-01,  3.9D-02,  5.2D-02, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.397835   2 C  px               15      1.520827   2 C  s         
-    30     -1.508461   6 C  s                32     -1.282467   6 C  py        
-    46     -1.234928  10 C  px               31      1.035402   6 C  px        
-     6      0.943536   1 C  s                50     -0.927805  11 H  s         
-    52      0.914579  12 H  s                45     -0.908604  10 C  s         
+    16      2.397841   2 C  px               15      1.520604   2 C  s         
+    30     -1.508435   6 C  s                32     -1.282394   6 C  py        
+    46     -1.235049  10 C  px               31      1.035433   6 C  px        
+     6      0.943513   1 C  s                50     -0.927925  11 H  s         
+    52      0.914704  12 H  s                45     -0.908381  10 C  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.099109D-01
+ Vector   28  Occ=0.000000D+00  E= 4.099154D-01
               MO Center=  2.6D-01,  7.4D-01, -1.5D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.773804   2 C  py               45     -2.275974  10 C  s         
-    47      2.273244  10 C  py               31     -1.375433   6 C  px        
-    15      1.252520   2 C  s                30      0.897923   6 C  s         
-    37      0.804015   8 H  s                18     -0.697486   2 C  pz        
-     7      0.647986   1 C  px               52     -0.595868  12 H  s         
+    17      2.773865   2 C  py               45     -2.276080  10 C  s         
+    47      2.273400  10 C  py               31     -1.375283   6 C  px        
+    15      1.252807   2 C  s                30      0.897754   6 C  s         
+    37      0.803983   8 H  s                18     -0.697409   2 C  pz        
+     7      0.648044   1 C  px               52     -0.595830  12 H  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.475889D-01
+ Vector   29  Occ=0.000000D+00  E= 6.475871D-01
               MO Center= -2.3D-01, -4.5D-01,  8.7D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.595032   1 C  py               31      0.521199   6 C  px        
-    27     -0.451602   6 C  px                7     -0.441744   1 C  px        
-     4     -0.383824   1 C  py               21     -0.384729   4 H  s         
-    43      0.377344  10 C  py                3      0.357885   1 C  px        
-    47     -0.349290  10 C  py               23      0.329621   5 H  s         
+     8      0.595018   1 C  py               31      0.521208   6 C  px        
+    27     -0.451618   6 C  px                7     -0.441748   1 C  px        
+     4     -0.383821   1 C  py               21     -0.384730   4 H  s         
+    43      0.377323  10 C  py                3      0.357898   1 C  px        
+    47     -0.349255  10 C  py               23      0.329608   5 H  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.700309D-01
+              MO Center= -4.5D-01, -3.0D-01, -8.1D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.704951   1 C  px               32     -0.658804   6 C  py        
+    46     -0.640879  10 C  px                9     -0.610045   1 C  pz        
+     3     -0.494438   1 C  px                8      0.448855   1 C  py        
+    16      0.419251   2 C  px               28      0.401987   6 C  py        
+    39      0.400667   9 H  s                42      0.364714  10 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.068452D-01
+              MO Center= -4.1D-01, -3.3D-01,  1.4D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.849615   1 C  px               15     -0.727300   2 C  s         
+     8      0.559845   1 C  py               31     -0.519785   6 C  px        
+     3     -0.513843   1 C  px                9      0.501457   1 C  pz        
+    17      0.431242   2 C  py                4     -0.357381   1 C  py        
+    27      0.349682   6 C  px               19      0.346983   3 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.387453D-01
+              MO Center=  2.8D-01, -2.3D-01,  8.2D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.810199   9 H  s                31      0.740750   6 C  px        
+     9      0.573124   1 C  pz               14     -0.535303   2 C  pz        
+    18      0.520676   2 C  pz               47      0.415574  10 C  py        
+    27     -0.402570   6 C  px               15      0.390398   2 C  s         
+     5     -0.371893   1 C  pz               43     -0.353720  10 C  py        
+
+ Vector   33  Occ=0.000000D+00  E= 7.745072D-01
+              MO Center=  6.9D-01, -3.1D-01, -5.3D-03, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.753720   9 H  s                33      0.724806   6 C  pz        
+     9     -0.669514   1 C  pz               29     -0.638730   6 C  pz        
+    38     -0.441277   9 H  s                32      0.409250   6 C  py        
+    28     -0.402259   6 C  py               18      0.350928   2 C  pz        
+    51     -0.334118  12 H  s                19     -0.289265   3 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 7.919504D-01
+              MO Center=  2.1D-01,  6.1D-01, -1.6D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.855358  10 C  pz               48     -0.770243  10 C  pz        
+     9      0.500175   1 C  pz               17     -0.459761   2 C  py        
+     8      0.378233   1 C  py               29     -0.278928   6 C  pz        
+    36      0.276456   8 H  s                32      0.259658   6 C  py        
+    33      0.254047   6 C  pz               45      0.237772  10 C  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.028828D-01
+              MO Center=  6.7D-01,  2.2D-01, -2.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.865975   2 C  pz               33     -0.853101   6 C  pz        
+    48     -0.757315  10 C  pz               17      0.747062   2 C  py        
+    29      0.561092   6 C  pz               44      0.480568  10 C  pz        
+    14     -0.477312   2 C  pz               15     -0.427174   2 C  s         
+    43      0.364060  10 C  py               47     -0.354654  10 C  py        
+
+ Vector   36  Occ=0.000000D+00  E= 8.351701D-01
+              MO Center=  3.4D-01,  3.8D-01,  1.7D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.956750   2 C  px               31      0.753178   6 C  px        
+    17     -0.709120   2 C  py               47     -0.655845  10 C  py        
+    49      0.524615  11 H  s                12     -0.501458   2 C  px        
+    13      0.470014   2 C  py               33      0.456148   6 C  pz        
+    34     -0.387510   7 H  s                 7      0.333388   1 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.525554D-01
+              MO Center= -2.2D-01,  1.1D-01,  1.8D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.106769   2 C  px                7      0.766799   1 C  px        
+    47      0.707947  10 C  py               18     -0.627495   2 C  pz        
+     8      0.563338   1 C  py               12     -0.560959   2 C  px        
+    17      0.514052   2 C  py               43     -0.411758  10 C  py        
+    13     -0.408046   2 C  py               51     -0.395494  12 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.240629D-01
+              MO Center= -7.9D-02, -3.8D-01, -1.2D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.071906   2 C  px                9     -0.930072   1 C  pz        
+    17     -0.907761   2 C  py                8      0.840191   1 C  py        
+    45      0.766353  10 C  s                24      0.725617   5 H  s         
+    30     -0.721215   6 C  s                39     -0.690101   9 H  s         
+    18      0.643371   2 C  pz               46     -0.619809  10 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 9.551047D-01
+              MO Center= -2.7D-01, -2.3D-01, -1.2D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.672546   2 C  py                8     -1.330727   1 C  py        
+    45     -1.122895  10 C  s                22      0.845861   4 H  s         
+    30      0.786751   6 C  s                 7      0.740438   1 C  px        
+    24     -0.656161   5 H  s                 4      0.623955   1 C  py        
+    39     -0.565493   9 H  s                18     -0.561018   2 C  pz        
+
+ Vector   40  Occ=0.000000D+00  E= 1.001109D+00
+              MO Center=  2.0D-01, -2.1D-01, -2.9D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.149987   2 C  px               32     -1.043565   6 C  py        
+    37      0.913936   8 H  s                20      0.830988   3 H  s         
+     8      0.762938   1 C  py                9      0.754970   1 C  pz        
+    46     -0.753212  10 C  px               52      0.728953  12 H  s         
+    35     -0.722497   7 H  s                 6      0.688567   1 C  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.038268D+00
+              MO Center= -5.5D-02, -5.3D-01, -2.2D-02, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.068472   6 C  py               35      0.990978   7 H  s         
+    20      0.941069   3 H  s                16     -0.863203   2 C  px        
+    46      0.813090  10 C  px                6     -0.716063   1 C  s         
+     9      0.637707   1 C  pz               50      0.627423  11 H  s         
+    19     -0.607890   3 H  s                37     -0.594524   8 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.065901D+00
+              MO Center= -4.1D-01, -1.8D-01,  2.1D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.355707  10 C  px               24      1.091064   5 H  s         
+    50      0.994694  11 H  s                52     -0.793997  12 H  s         
+    23     -0.687161   5 H  s                35     -0.655540   7 H  s         
+    42     -0.604959  10 C  px               20     -0.508439   3 H  s         
+     8      0.503332   1 C  py               16     -0.483540   2 C  px        
+
+ Vector   43  Occ=0.000000D+00  E= 1.078729D+00
+              MO Center= -3.0D-01,  1.8D-01, -8.4D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.949159  12 H  s                46      0.927094  10 C  px        
+    50      0.783815  11 H  s                20      0.698346   3 H  s         
+    22     -0.654443   4 H  s                32     -0.606476   6 C  py        
+    37      0.552879   8 H  s                42     -0.552797  10 C  px        
+    31     -0.505299   6 C  px               51      0.502912  12 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.090743D+00
+              MO Center= -1.1D+00, -2.4D-01,  1.9D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.994440  10 C  px               21      0.952206   4 H  s         
+    22     -0.806407   4 H  s                17      0.581616   2 C  py        
+    23     -0.566147   5 H  s                52      0.482098  12 H  s         
+     8     -0.460130   1 C  py               32      0.449540   6 C  py        
+    42      0.430855  10 C  px               45     -0.420566  10 C  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.131525D+00
+              MO Center=  1.3D+00,  3.4D-01,  3.0D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.235887  10 C  py               17      1.163844   2 C  py        
+    37      1.049669   8 H  s                31     -1.024565   6 C  px        
+    16     -0.948795   2 C  px               36     -0.820090   8 H  s         
+    52     -0.812659  12 H  s                32      0.783095   6 C  py        
+    50     -0.689871  11 H  s                35      0.680034   7 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.138981D+00
+              MO Center= -4.4D-01, -3.4D-01,  2.0D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.964748   2 C  px                7      0.939851   1 C  px        
+    22      0.845474   4 H  s                47      0.737655  10 C  py        
+    24      0.732415   5 H  s                31      0.659077   6 C  px        
+    50     -0.620359  11 H  s                 9     -0.589715   1 C  pz        
+    17      0.559673   2 C  py               35     -0.511779   7 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.217129D+00
+              MO Center=  4.4D-01, -2.6D-01,  2.8D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.175631   2 C  py               45     -1.818073  10 C  s         
+    31     -1.120559   6 C  px               30      0.986692   6 C  s         
+    47      0.975401  10 C  py               32     -0.924242   6 C  py        
+    46      0.795896  10 C  px               18     -0.790935   2 C  pz        
+    13     -0.678111   2 C  py                6      0.673533   1 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.478516D+00
+              MO Center= -8.2D-02,  3.0D-01, -2.3D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      3.497756   2 C  px               46     -2.059969  10 C  px        
+    30     -1.745850   6 C  s                 6      1.310435   1 C  s         
+    32     -0.882600   6 C  py               45     -0.823006  10 C  s         
+    17      0.797072   2 C  py               12     -0.685195   2 C  px        
+     8      0.673466   1 C  py                7      0.653638   1 C  px        
+
+ Vector   49  Occ=0.000000D+00  E= 1.517457D+00
+              MO Center=  1.7D-01,  5.2D-01, -1.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      2.496788  10 C  s                 6      1.608376   1 C  s         
+    41     -1.328249  10 C  s                16      1.119569   2 C  px        
+    26     -0.831000   6 C  s                50     -0.776018  11 H  s         
+    17     -0.727466   2 C  py               46     -0.698550  10 C  px        
+     2     -0.646088   1 C  s                30      0.610367   6 C  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.657156D+00
+              MO Center=  9.1D-01, -5.1D-02,  1.6D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.654268   6 C  s                45     -2.426374  10 C  s         
+    26     -1.618294   6 C  s                17      1.525337   2 C  py        
+    41      1.049950  10 C  s                16     -0.876180   2 C  px        
+    15     -0.734158   2 C  s                31     -0.652176   6 C  px        
+    37     -0.598504   8 H  s                18     -0.578073   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.872156D+00
+              MO Center= -4.3D-01, -2.4D-01,  2.4D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.106949   1 C  s                45     -2.661238  10 C  s         
+    16      2.635330   2 C  px               30     -2.446381   6 C  s         
+    15      2.054680   2 C  s                 2     -1.592118   1 C  s         
+    17      1.306154   2 C  py               47      0.932585  10 C  py        
+    46     -0.825358  10 C  px               41      0.788414  10 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.129372D+00
+              MO Center= -1.9D-01, -1.8D-01, -1.4D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.224332   2 C  s                 6     -3.010566   1 C  s         
+    45     -2.074817  10 C  s                11     -1.876328   2 C  s         
+    30     -1.139827   6 C  s                 2      1.106492   1 C  s         
+    47      0.802888  10 C  py                7     -0.650328   1 C  px        
+    18     -0.573912   2 C  pz               38     -0.570013   9 H  s         
 
 
  center of mass
  --------------
- x =   0.08531816 y =  -0.08154185 z =   0.02627942
+ x =   0.08532464 y =  -0.08154969 z =   0.02625607
 
  moments of inertia (a.u.)
  ------------------
-         194.323640352304         -12.318512833468           0.060423264332
-         -12.318512833468         220.215574238202          37.376560561706
-           0.060423264332          37.376560561706         370.624615419713
+         194.323677028769         -12.318283269458           0.060486658952
+         -12.318283269458         220.214155143179          37.374849268758
+           0.060486658952          37.374849268758         370.625589208806
 
      Multipole analysis of the density
      ---------------------------------
@@ -44698,19 +72385,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.265623     -1.197704     -1.197704      2.129786
-     1   0 1 0     -0.271460      1.478037      1.478037     -3.227535
-     1   0 0 1     -0.008613     -0.330968     -0.330968      0.653322
+     1   1 0 0     -0.265890     -1.197921     -1.197921      2.129951
+     1   0 1 0     -0.270916      1.478409      1.478409     -3.227735
+     1   0 0 1     -0.008858     -0.330792     -0.330792      0.652727
 
-     2   2 0 0    -19.558031    -74.057137    -74.057137    128.556243
-     2   1 1 0      0.922914     -4.116773     -4.116773      9.156461
-     2   1 0 1     -0.033383      0.180010      0.180010     -0.393403
-     2   0 2 0    -21.021322    -65.599238    -65.599238    110.177155
-     2   0 1 1     -0.255514     11.370455     11.370455    -22.996425
-     2   0 0 2    -20.392140    -19.441003    -19.441003     18.489865
+     2   2 0 0    -19.558698    -74.057356    -74.057356    128.556013
+     2   1 1 0      0.923561     -4.116424     -4.116424      9.156409
+     2   1 0 1     -0.033423      0.179927      0.179927     -0.393277
+     2   0 2 0    -21.020853    -65.599230    -65.599230    110.177608
+     2   0 1 1     -0.255849     11.369887     11.369887    -22.995624
+     2   0 0 2    -20.391719    -19.440465    -19.440465     18.489212
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -44731,28 +72479,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.362786  -1.389517   0.295161    0.001658  -0.002157  -0.001442
-   2 C       0.135215   0.025619   0.053669    0.011660  -0.018389   0.005844
-   3 H      -2.853975  -2.241860  -1.517985    0.001692   0.001994   0.001246
-   4 H      -3.869697  -0.095042   0.818753    0.003019  -0.002839  -0.001226
-   5 H      -2.267394  -2.906154   1.688759   -0.002289   0.000237  -0.002666
-   6 C       2.440097  -1.401173   0.369526   -0.010699   0.008194   0.022294
-   7 H       2.437327  -2.924009   1.758440    0.002059   0.010272   0.017231
-   8 H       4.156805  -0.287722   0.334052   -0.001535  -0.000639  -0.000489
-   9 H       1.124447  -0.581934  -2.352625   -0.021509   0.029776  -0.038579
-  10 C       0.230391   2.543561  -0.581475    0.003806  -0.014745  -0.015010
-  11 H      -1.342979   3.744495  -0.189666    0.011814  -0.006405   0.012653
-  12 H       2.087750   3.393749  -0.707690    0.000324  -0.005297   0.000144
+   1 C      -2.362782  -1.389519   0.295136    0.001658  -0.002156  -0.001442
+   2 C       0.135221   0.025606   0.053577    0.011657  -0.018389   0.005840
+   3 H      -2.853984  -2.241877  -1.517986    0.001694   0.001996   0.001247
+   4 H      -3.869686  -0.095040   0.818745    0.003017  -0.002838  -0.001226
+   5 H      -2.267377  -2.906142   1.688766   -0.002291   0.000236  -0.002664
+   6 C       2.440101  -1.401206   0.369486   -0.010700   0.008196   0.022291
+   7 H       2.437320  -2.923979   1.758504    0.002060   0.010270   0.017226
+   8 H       4.156802  -0.287719   0.334048   -0.001535  -0.000637  -0.000490
+   9 H       1.124400  -0.581899  -2.352565   -0.021501   0.029769  -0.038572
+  10 C       0.230409   2.543569  -0.581437    0.003804  -0.014745  -0.015013
+  11 H      -1.342974   3.744476  -0.189678    0.011813  -0.006404   0.012658
+  12 H       2.087751   3.393744  -0.707676    0.000322  -0.005298   0.000145
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     5
- neb: final energy  -156.20364373708617     
+ neb: final energy  -156.20364443918783     
  neb: running bead                     6
 
                                  NWChem DFT Module
@@ -44762,6 +72510,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -44778,9 +72536,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -44809,7 +72567,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -44821,315 +72579,573 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    305.5
-   Time prior to 1st pass:    305.5
+   Time after variat. SCF:     53.5
+   Time prior to 1st pass:     53.5
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215554
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.955D+05 #integrals = 8.878D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1149533
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2032930110 -2.77D+02  4.49D-04  3.37D-04   306.0
- d= 0,ls=0.0,diis     2   -156.2033560257 -6.30D-05  1.81D-04  1.01D-05   306.3
- d= 0,ls=0.0,diis     3   -156.2033538392  2.19D-06  1.33D-04  2.85D-05   306.6
- d= 0,ls=0.0,diis     4   -156.2033576443 -3.81D-06  3.94D-05  5.62D-06   306.9
- d= 0,ls=0.0,diis     5   -156.2033584800 -8.36D-07  1.07D-05  5.90D-08   307.2
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2033584901 -1.02D-08  3.75D-06  3.13D-08   307.5
- d= 0,ls=0.0,diis     7   -156.2033584951 -5.04D-09  3.50D-06  2.66D-09   307.8
+ d= 0,ls=0.0,diis     1   -156.2032943677 -2.77D+02  4.44D-04  3.38D-04    53.5
+ d= 0,ls=0.0,diis     2   -156.2033576365 -6.33D-05  1.56D-04  8.50D-06    53.6
+ d= 0,ls=0.0,diis     3   -156.2033575380  9.85D-08  1.03D-04  1.43D-05    53.6
+ d= 0,ls=0.0,diis     4   -156.2033590646 -1.53D-06  4.05D-05  5.30D-06    53.6
+ d= 0,ls=0.0,diis     5   -156.2033598501 -7.85D-07  1.20D-05  7.17D-08    53.7
+ d= 0,ls=0.0,diis     6   -156.2033598637 -1.36D-08  3.76D-06  3.30D-08    53.7
 
 
-         Total DFT energy =     -156.203358495144
-      One electron energy =     -446.577056340467
-           Coulomb energy =      194.482823532032
-    Exchange-Corr. energy =      -24.528963034730
- Nuclear repulsion energy =      120.419837348022
+         Total DFT energy =     -156.203359863670
+      One electron energy =     -446.577614284939
+           Coulomb energy =      194.483156976557
+    Exchange-Corr. energy =      -24.528985810149
+ Nuclear repulsion energy =      120.420083254861
 
- Numeric. integr. density =       31.999983262975
+ Numeric. integr. density =       31.999983264174
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.008503D+01
+ Vector    1  Occ=2.000000D+00  E=-1.016286D+01
+              MO Center=  1.2D-01, -6.5D-02,  5.1D-02, r^2= 2.9D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.986652   2 C  s                11      0.115107   2 C  s         
+    15     -0.108973   2 C  s                30      0.031088   6 C  s         
+    45      0.025098  10 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.012463D+01
+              MO Center= -1.2D+00, -7.5D-01,  1.6D-01, r^2= 3.4D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.985926   1 C  s                 2      0.112599   1 C  s         
+     6     -0.094872   1 C  s                40     -0.027137  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011686D+01
+              MO Center=  1.4D-01,  1.3D+00, -4.2D-01, r^2= 3.3D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.985382  10 C  s                41      0.107937  10 C  s         
+    45     -0.077775  10 C  s                 1      0.026650   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.008501D+01
               MO Center=  1.3D+00, -7.3D-01,  3.2D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985575   6 C  s         
+    25      0.985575   6 C  s                26      0.107349   6 C  s         
+    30     -0.080972   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.371035D-01
+ Vector    5  Occ=2.000000D+00  E=-8.371111D-01
               MO Center=  1.2D-01, -2.9D-02, -7.5D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.455313   2 C  s                 6      0.193273   1 C  s         
-    10     -0.175858   2 C  s                11      0.166898   2 C  s         
-    45      0.165782  10 C  s         
+    15      0.455321   2 C  s                 6      0.193270   1 C  s         
+    10     -0.175860   2 C  s                11      0.166900   2 C  s         
+    45      0.165786  10 C  s                30      0.136831   6 C  s         
+    41      0.099518  10 C  s                26      0.096554   6 C  s         
+    40     -0.096010  10 C  s                 2      0.090228   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.026619D-01
+ Vector    6  Occ=2.000000D+00  E=-7.026658D-01
               MO Center= -7.5D-01, -4.5D-01,  7.6D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.562452   1 C  s                45     -0.201518  10 C  s         
-     1     -0.185827   1 C  s                 2      0.176638   1 C  s         
+     6      0.562451   1 C  s                45     -0.201536  10 C  s         
+     1     -0.185827   1 C  s                 2      0.176639   1 C  s         
+    12     -0.146308   2 C  px               30     -0.139698   6 C  s         
+    19      0.109607   3 H  s                23      0.110113   5 H  s         
+    21      0.108163   4 H  s                15     -0.086311   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.635386D-01
+ Vector    7  Occ=2.000000D+00  E=-6.635418D-01
               MO Center=  5.8D-01,  1.6D-01,  6.9D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.400273  10 C  s                30      0.397487   6 C  s         
-    13     -0.175362   2 C  py               26      0.158918   6 C  s         
-    25     -0.155404   6 C  s         
+    45     -0.400271  10 C  s                30      0.397478   6 C  s         
+    13     -0.175358   2 C  py               26      0.158921   6 C  s         
+    25     -0.155406   6 C  s                40      0.143561  10 C  s         
+    41     -0.143920  10 C  s                12      0.120299   2 C  px        
+    34      0.103204   7 H  s                49     -0.099497  11 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.319931D-01
+ Vector    8  Occ=2.000000D+00  E=-5.319988D-01
               MO Center=  3.4D-01,  2.4D-01,  8.2D-03, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.474176   2 C  s                45     -0.321558  10 C  s         
-    30     -0.298090   6 C  s                43     -0.179471  10 C  py        
-     6     -0.168912   1 C  s         
+    15      0.474162   2 C  s                45     -0.321564  10 C  s         
+    30     -0.298089   6 C  s                43     -0.179481  10 C  py        
+     6     -0.168909   1 C  s                 3      0.121751   1 C  px        
+    51     -0.119092  12 H  s                49     -0.118113  11 H  s         
+    27     -0.116604   6 C  px               34     -0.108113   7 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.747139D-01
+ Vector    9  Occ=2.000000D+00  E=-4.747184D-01
               MO Center= -1.3D-01, -9.3D-02, -6.3D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.178806   1 C  px               42     -0.161345  10 C  px        
-    12     -0.156132   2 C  px               16     -0.154187   2 C  px        
+     3      0.178818   1 C  px               42     -0.161346  10 C  px        
+    12     -0.156131   2 C  px               16     -0.154192   2 C  px        
+    14      0.146210   2 C  pz                6     -0.143584   1 C  s         
+    15      0.137607   2 C  s                19     -0.130255   3 H  s         
+    49      0.120356  11 H  s                18      0.112591   2 C  pz        
 
- Vector   10  Occ=2.000000D+00  E=-4.482349D-01
+ Vector   10  Occ=2.000000D+00  E=-4.482369D-01
               MO Center=  8.2D-02, -1.4D-01,  1.5D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.210660   1 C  py               27      0.203919   6 C  px        
-    30      0.189867   6 C  s                13      0.162855   2 C  py        
+     4      0.210656   1 C  py               27      0.203919   6 C  px        
+    30      0.189892   6 C  s                13      0.162852   2 C  py        
+     8      0.148996   1 C  py               42     -0.146079  10 C  px        
+    23     -0.139391   5 H  s                43     -0.135555  10 C  py        
+    51     -0.134760  12 H  s                17      0.129289   2 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.324880D-01
+ Vector   11  Occ=2.000000D+00  E=-4.324913D-01
               MO Center= -5.8D-01, -4.3D-01,  4.9D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.265646   1 C  pz                9      0.206370   1 C  pz        
-    19     -0.160672   3 H  s                28      0.159090   6 C  py        
+     5      0.265642   1 C  pz                9      0.206367   1 C  pz        
+    19     -0.160668   3 H  s                28      0.159089   6 C  py        
+    20     -0.145602   3 H  s                21      0.138053   4 H  s         
+    14      0.120944   2 C  pz               13      0.113178   2 C  py        
+    22      0.111318   4 H  s                32      0.103861   6 C  py        
 
- Vector   12  Occ=2.000000D+00  E=-3.794093D-01
+ Vector   12  Occ=2.000000D+00  E=-3.794139D-01
               MO Center= -2.9D-01, -4.9D-01,  2.1D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.185745   6 C  px               23      0.183800   5 H  s         
-    24      0.181351   5 H  s                43     -0.178017  10 C  py        
-     5      0.175168   1 C  pz               13      0.160257   2 C  py        
-     4     -0.156023   1 C  py               12     -0.154844   2 C  px        
+    27      0.185723   6 C  px               23      0.183787   5 H  s         
+    24      0.181338   5 H  s                43     -0.178007  10 C  py        
+     5      0.175186   1 C  pz               13      0.160238   2 C  py        
+     4     -0.155985   1 C  py               12     -0.154850   2 C  px        
+     9      0.146075   1 C  pz               28     -0.144668   6 C  py        
 
- Vector   13  Occ=2.000000D+00  E=-3.730149D-01
+ Vector   13  Occ=2.000000D+00  E=-3.730166D-01
               MO Center=  2.9D-01,  1.7D-01,  9.1D-02, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.246521  10 C  px               28     -0.205901   6 C  py        
-     4      0.185754   1 C  py               46      0.184811  10 C  px        
-    51      0.154944  12 H  s                34      0.153454   7 H  s         
-    49     -0.151058  11 H  s         
+    42      0.246526  10 C  px               28     -0.205867   6 C  py        
+     4      0.185797   1 C  py               46      0.184813  10 C  px        
+    51      0.154959  12 H  s                34      0.153429   7 H  s         
+    49     -0.151044  11 H  s                 8      0.147950   1 C  py        
+    32     -0.147639   6 C  py               35      0.141083   7 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.559513D-01
+ Vector   14  Occ=2.000000D+00  E=-3.559561D-01
               MO Center=  1.2D-01,  7.3D-02, -1.2D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.225698   1 C  px               12     -0.213165   2 C  px        
-    42      0.184443  10 C  px                7      0.179324   1 C  px        
-    27      0.168082   6 C  px               37      0.157037   8 H  s         
-    52      0.150811  12 H  s         
+     3      0.225693   1 C  px               12     -0.213159   2 C  px        
+    42      0.184432  10 C  px                7      0.179318   1 C  px        
+    27      0.168087   6 C  px               37      0.157036   8 H  s         
+    52      0.150792  12 H  s                46      0.148128  10 C  px        
+    16     -0.146161   2 C  px               39     -0.145697   9 H  s         
 
  Vector   15  Occ=2.000000D+00  E=-3.456264D-01
               MO Center=  4.2D-02, -7.8D-02, -1.6D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.240301   2 C  py               39     -0.198599   9 H  s         
-    43     -0.182568  10 C  py               17      0.179986   2 C  py        
-    20      0.161295   3 H  s                44      0.158262  10 C  pz        
-    29      0.152254   6 C  pz               19      0.150860   3 H  s         
+    13      0.240309   2 C  py               39     -0.198571   9 H  s         
+    43     -0.182582  10 C  py               17      0.179990   2 C  py        
+    20      0.161289   3 H  s                44      0.158252  10 C  pz        
+    29      0.152255   6 C  pz               19      0.150854   3 H  s         
+     5     -0.143299   1 C  pz                4     -0.141686   1 C  py        
 
- Vector   16  Occ=2.000000D+00  E=-1.609013D-01
+ Vector   16  Occ=2.000000D+00  E=-1.609027D-01
               MO Center=  7.1D-01,  1.5D-01, -1.7D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.426172  10 C  pz               33      0.391043   6 C  pz        
-    44     -0.315512  10 C  pz               29      0.286501   6 C  pz        
-    32      0.229439   6 C  py               28      0.196435   6 C  py        
-    18      0.165911   2 C  pz               39      0.159535   9 H  s         
+    48     -0.426200  10 C  pz               33      0.391013   6 C  pz        
+    44     -0.315534  10 C  pz               29      0.286478   6 C  pz        
+    32      0.229431   6 C  py               28      0.196432   6 C  py        
+    18      0.165929   2 C  pz               39      0.159512   9 H  s         
+    45      0.133764  10 C  s                14      0.127385   2 C  pz        
 
- Vector   17  Occ=0.000000D+00  E=-3.026164D-02
+ Vector   17  Occ=0.000000D+00  E=-3.026017D-02
               MO Center=  4.2D-01,  3.1D-01, -8.1D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.852976   9 H  s                45     -0.469371  10 C  s         
-    48      0.437725  10 C  pz               44      0.271965  10 C  pz        
-    33      0.260249   6 C  pz               30     -0.255552   6 C  s         
-    38      0.256591   9 H  s                29      0.196312   6 C  pz        
-    50      0.183242  11 H  s         
+    39      0.852876   9 H  s                45     -0.469441  10 C  s         
+    48      0.437704  10 C  pz               44      0.271954  10 C  pz        
+    33      0.260363   6 C  pz               30     -0.255580   6 C  s         
+    38      0.256577   9 H  s                29      0.196372   6 C  pz        
+    50      0.183297  11 H  s                 6     -0.146524   1 C  s         
 
- Vector   18  Occ=0.000000D+00  E= 3.148776D-02
+ Vector   18  Occ=0.000000D+00  E= 3.149614D-02
               MO Center=  2.8D-01, -2.9D-01, -2.8D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.782678   2 C  pz               39      0.664411   9 H  s         
-    20      0.476349   3 H  s                14      0.393681   2 C  pz        
-    33     -0.389437   6 C  pz               15     -0.370010   2 C  s         
-    32     -0.213090   6 C  py               30      0.205448   6 C  s         
-    45      0.178227  10 C  s                29     -0.175596   6 C  pz        
+    18      0.782707   2 C  pz               39      0.664664   9 H  s         
+    20      0.476400   3 H  s                14      0.393674   2 C  pz        
+    33     -0.389415   6 C  pz               15     -0.370112   2 C  s         
+    32     -0.213076   6 C  py               30      0.205356   6 C  s         
+    45      0.178127  10 C  s                29     -0.175566   6 C  pz        
 
- Vector   19  Occ=0.000000D+00  E= 1.294919D-01
+ Vector   19  Occ=0.000000D+00  E= 1.294907D-01
               MO Center= -3.8D-01, -1.7D-01,  2.6D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.478609   1 C  s                22     -0.875672   4 H  s         
-    24     -0.864059   5 H  s                52     -0.686659  12 H  s         
-    37     -0.636456   8 H  s                45      0.622090  10 C  s         
-    30      0.576260   6 C  s                20     -0.512017   3 H  s         
-    47      0.505027  10 C  py               50     -0.473608  11 H  s         
+     6      1.478580   1 C  s                22     -0.875724   4 H  s         
+    24     -0.864031   5 H  s                52     -0.686696  12 H  s         
+    37     -0.636402   8 H  s                45      0.622131  10 C  s         
+    30      0.576185   6 C  s                20     -0.511961   3 H  s         
+    47      0.505063  10 C  py               50     -0.473659  11 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.627265D-01
-              MO Center= -9.7D-01,  7.4D-02,  3.0D-01, r^2= 4.7D+00
+ Vector   20  Occ=0.000000D+00  E= 1.627199D-01
+              MO Center= -9.7D-01,  7.5D-02,  2.9D-01, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.123732   4 H  s                24     -1.006365   5 H  s         
-    50      0.864041  11 H  s                 8     -0.738241   1 C  py        
-     7      0.684451   1 C  px               46      0.659481  10 C  px        
-    52     -0.630628  12 H  s                47     -0.334058  10 C  py        
-     4     -0.200095   1 C  py                3      0.193229   1 C  px        
+    22      1.123485   4 H  s                24     -1.006144   5 H  s         
+    50      0.864331  11 H  s                 8     -0.737968   1 C  py        
+     7      0.684532   1 C  px               46      0.659696  10 C  px        
+    52     -0.630855  12 H  s                47     -0.334052  10 C  py        
+     4     -0.200026   1 C  py                3      0.193258   1 C  px        
 
- Vector   21  Occ=0.000000D+00  E= 1.674628D-01
+ Vector   21  Occ=0.000000D+00  E= 1.674613D-01
               MO Center=  3.5D-01, -2.0D-01,  3.0D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.914827   7 H  s                37     -0.850486   8 H  s         
-     8      0.705281   1 C  py               50      0.659189  11 H  s         
-    24      0.630070   5 H  s                52     -0.602586  12 H  s         
-    32      0.576407   6 C  py               46      0.533402  10 C  px        
-    15     -0.455890   2 C  s                33     -0.413854   6 C  pz        
+    35      0.914898   7 H  s                37     -0.850302   8 H  s         
+     8      0.705576   1 C  py               50      0.659007  11 H  s         
+    24      0.630430   5 H  s                52     -0.602275  12 H  s         
+    32      0.576408   6 C  py               46      0.533163  10 C  px        
+    15     -0.455886   2 C  s                33     -0.413885   6 C  pz        
 
- Vector   22  Occ=0.000000D+00  E= 1.796162D-01
+ Vector   22  Occ=0.000000D+00  E= 1.796141D-01
               MO Center= -4.7D-01, -1.6D-01, -2.4D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.786609   1 C  s                20     -1.195574   3 H  s         
-    45     -0.900160  10 C  s                50      0.719001  11 H  s         
-    52      0.661545  12 H  s                30     -0.625604   6 C  s         
-    22     -0.573597   4 H  s                37      0.567070   8 H  s         
-    15     -0.542632   2 C  s                24     -0.490571   5 H  s         
+     6      1.786576   1 C  s                20     -1.195413   3 H  s         
+    45     -0.900447  10 C  s                50      0.719037  11 H  s         
+    52      0.661851  12 H  s                30     -0.625404   6 C  s         
+    22     -0.573731   4 H  s                37      0.567103   8 H  s         
+    15     -0.542458   2 C  s                24     -0.490714   5 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.037908D-01
+ Vector   23  Occ=0.000000D+00  E= 2.037879D-01
               MO Center= -5.5D-01,  1.7D-01, -1.9D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.527869  10 C  s                20     -1.117999   3 H  s         
-     9     -0.994089   1 C  pz               50     -0.823102  11 H  s         
-    52     -0.825005  12 H  s                15     -0.757812   2 C  s         
-    22      0.663293   4 H  s                24      0.602219   5 H  s         
-    18      0.446983   2 C  pz               30     -0.422557   6 C  s         
+    45      1.527974  10 C  s                20     -1.117952   3 H  s         
+     9     -0.993900   1 C  pz               50     -0.823115  11 H  s         
+    52     -0.825017  12 H  s                15     -0.758028   2 C  s         
+    22      0.663019   4 H  s                24      0.601854   5 H  s         
+    18      0.447012   2 C  pz               30     -0.423337   6 C  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.082540D-01
+ Vector   24  Occ=0.000000D+00  E= 2.082575D-01
               MO Center=  5.8D-01, -5.8D-01,  3.4D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.773639   6 C  s                35     -1.048774   7 H  s         
-    37     -0.992342   8 H  s                45     -0.802388  10 C  s         
-    20     -0.765398   3 H  s                 9     -0.722236   1 C  pz        
-    24      0.632846   5 H  s                52      0.517962  12 H  s         
-    22      0.460126   4 H  s                50      0.430756  11 H  s         
+    30      1.773564   6 C  s                35     -1.048665   7 H  s         
+    37     -0.992318   8 H  s                45     -0.801743  10 C  s         
+    20     -0.765788   3 H  s                 9     -0.722578   1 C  pz        
+    24      0.633077   5 H  s                52      0.517559  12 H  s         
+    22      0.460345   4 H  s                50      0.430376  11 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.483999D-01
+ Vector   25  Occ=0.000000D+00  E= 2.483947D-01
               MO Center= -2.7D-01,  1.5D-01,  9.5D-02, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.370070   2 C  s                 7     -1.087239   1 C  px        
-     6     -1.071649   1 C  s                46      0.889658  10 C  px        
-    50      0.847212  11 H  s                52     -0.808304  12 H  s         
-    30     -0.790099   6 C  s                16     -0.552570   2 C  px        
-    24      0.526418   5 H  s                45     -0.484098  10 C  s         
+    15      2.369612   2 C  s                 7     -1.087205   1 C  px        
+     6     -1.071527   1 C  s                46      0.889745  10 C  px        
+    50      0.847241  11 H  s                52     -0.808486  12 H  s         
+    30     -0.790044   6 C  s                16     -0.552524   2 C  px        
+    24      0.526578   5 H  s                45     -0.483816  10 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.504680D-01
+ Vector   26  Occ=0.000000D+00  E= 2.504677D-01
               MO Center=  3.8D-01, -2.1D-01,  3.5D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.471792   2 C  s                35      1.197856   7 H  s         
-     8     -0.839764   1 C  py               37     -0.842656   8 H  s         
-    45     -0.726081  10 C  s                22      0.717160   4 H  s         
-    32      0.662950   6 C  py               52      0.659048  12 H  s         
-    47      0.617613  10 C  py               31      0.587903   6 C  px        
+    15      1.472463   2 C  s                35      1.197913   7 H  s         
+     8     -0.839791   1 C  py               37     -0.842528   8 H  s         
+    45     -0.726319  10 C  s                22      0.717070   4 H  s         
+    32      0.662849   6 C  py               52      0.658774  12 H  s         
+    47      0.617789  10 C  py               31      0.587994   6 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.575856D-01
+ Vector   27  Occ=0.000000D+00  E= 3.575827D-01
               MO Center=  3.5D-01,  2.5D-01, -1.1D-02, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      1.738258   2 C  px               17      1.653660   2 C  py        
-    47      1.556089  10 C  py               15      1.523221   2 C  s         
-    45     -1.508820  10 C  s                32     -1.379717   6 C  py        
-     7      1.128425   1 C  px                6      0.942197   1 C  s         
-    35     -0.926958   7 H  s                37      0.913926   8 H  s         
+    16      1.738069   2 C  px               17      1.653803   2 C  py        
+    47      1.556090  10 C  py               15      1.522964   2 C  s         
+    45     -1.508801  10 C  s                32     -1.379708   6 C  py        
+     7      1.128455   1 C  px                6      0.942190   1 C  s         
+    35     -0.927076   7 H  s                37      0.914081   8 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.098096D-01
+ Vector   28  Occ=0.000000D+00  E= 4.098142D-01
               MO Center=  8.4D-01, -2.9D-01,  1.6D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.268590   6 C  s                31      2.185376   6 C  px        
-    16      2.067009   2 C  px               17     -1.925640   2 C  py        
-    15      1.242158   2 C  s                47     -1.064047  10 C  py        
-    45      0.901642  10 C  s                46     -0.827332  10 C  px        
-     8      0.816855   1 C  py               32     -0.818711   6 C  py        
+    30     -2.268761   6 C  s                31      2.185467   6 C  px        
+    16      2.067213   2 C  px               17     -1.925425   2 C  py        
+    15      1.242540   2 C  s                47     -1.063845  10 C  py        
+    45      0.901428  10 C  s                46     -0.827330  10 C  px        
+     8      0.816870   1 C  py               32     -0.818829   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.475792D-01
+ Vector   29  Occ=0.000000D+00  E= 6.475769D-01
               MO Center= -4.4D-01, -9.0D-02, -2.1D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.624221   1 C  py                4     -0.462637   1 C  py        
-    46     -0.444217  10 C  px               31      0.396949   6 C  px        
-    23      0.386066   5 H  s                27     -0.387539   6 C  px        
-    42      0.350436  10 C  px               43      0.332000  10 C  py        
-    47     -0.332248  10 C  py               21     -0.327809   4 H  s         
+     8      0.624196   1 C  py                4     -0.462637   1 C  py        
+    46     -0.444225  10 C  px               31      0.396897   6 C  px        
+    23      0.386064   5 H  s                27     -0.387509   6 C  px        
+    42      0.350462  10 C  px               43      0.332010  10 C  py        
+    47     -0.332269  10 C  py               21     -0.327797   4 H  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.700310D-01
+              MO Center= -3.9D-01, -4.0D-01, -5.1D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.892596   1 C  px               32     -0.621410   6 C  py        
+     3     -0.615309   1 C  px               46     -0.532127  10 C  px        
+     9     -0.509976   1 C  pz               47      0.478018  10 C  py        
+    16      0.453124   2 C  px               39      0.401645   9 H  s         
+    28      0.352908   6 C  py                6      0.321857   1 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.066873D-01
+              MO Center= -4.5D-01, -2.6D-01,  1.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.795043   1 C  px               15     -0.728116   2 C  s         
+     8      0.658764   1 C  py                3     -0.504800   1 C  px        
+     9      0.471921   1 C  pz               16      0.468710   2 C  px        
+    47     -0.446123  10 C  py                4     -0.375130   1 C  py        
+    44     -0.358617  10 C  pz               19      0.347320   3 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.387244D-01
+              MO Center=  3.0D-02,  2.2D-01, -5.3D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.859544  10 C  py               39      0.810177   9 H  s         
+     9      0.569987   1 C  pz               14     -0.483665   2 C  pz        
+    43     -0.471023  10 C  py               16     -0.436569   2 C  px        
+    15      0.393154   2 C  s                18      0.368246   2 C  pz        
+     5     -0.356136   1 C  pz               31      0.329843   6 C  px        
+
+ Vector   33  Occ=0.000000D+00  E= 7.745300D-01
+              MO Center=  2.1D-01,  5.5D-01, -2.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.818786  10 C  pz               44     -0.762034  10 C  pz        
+    39      0.749037   9 H  s                 9     -0.674304   1 C  pz        
+    38     -0.437690   9 H  s                18      0.424268   2 C  pz        
+    36     -0.333788   8 H  s                31      0.310345   6 C  px        
+    19     -0.286814   3 H  s                 5      0.266400   1 C  pz        
+
+ Vector   34  Occ=0.000000D+00  E= 7.921118D-01
+              MO Center=  7.2D-01, -3.0D-01,  1.1D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29      0.657752   6 C  pz                9      0.646081   1 C  pz        
+    33     -0.611910   6 C  pz               28      0.536655   6 C  py        
+    32     -0.504399   6 C  py               16     -0.398092   2 C  px        
+    48      0.352794  10 C  pz               44     -0.347981  10 C  pz        
+     5     -0.284972   1 C  pz               51      0.276940  12 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.029249D-01
+              MO Center=  6.7D-01,  2.1D-01, -2.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.051216   2 C  pz               33     -0.869454   6 C  pz        
+    48     -0.694531  10 C  pz               29      0.582151   6 C  pz        
+    47     -0.527637  10 C  py               44      0.491734  10 C  pz        
+    14     -0.485716   2 C  pz                9     -0.458934   1 C  pz        
+    16      0.445420   2 C  px               15     -0.428374   2 C  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.349639D-01
+              MO Center=  5.3D-01,  5.8D-02,  2.7D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.020779   2 C  py               47      0.931890  10 C  py        
+    18     -0.617475   2 C  pz               13     -0.581224   2 C  py        
+    31     -0.531544   6 C  px               34      0.524906   7 H  s         
+    49     -0.388988  11 H  s                33     -0.358969   6 C  pz        
+    14      0.354271   2 C  pz               43     -0.354861  10 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.524029D-01
+              MO Center=  3.0D-02, -3.5D-01,  1.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.171634   2 C  px                7      0.828054   1 C  px        
+    12     -0.723924   2 C  px               18     -0.598724   2 C  pz        
+    31      0.599059   6 C  px                8      0.461185   1 C  py        
+    27     -0.409346   6 C  px               17      0.406879   2 C  py        
+    36     -0.392403   8 H  s                39     -0.369821   9 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.248653D-01
+              MO Center= -2.4D-01, -8.0D-02, -2.2D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.501782   2 C  py                8     -1.175668   1 C  py        
+    30      0.756747   6 C  s                22      0.723470   4 H  s         
+    45     -0.714600  10 C  s                39     -0.698569   9 H  s         
+     7      0.591425   1 C  px               38      0.571147   9 H  s         
+    50      0.533227  11 H  s                 4      0.524021   1 C  py        
+
+ Vector   39  Occ=0.000000D+00  E= 9.541335D-01
+              MO Center= -2.4D-01, -3.0D-01, -9.6D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.396350   2 C  px                8      1.276478   1 C  py        
+    30     -1.129339   6 C  s                17     -1.077644   2 C  py        
+    24      0.848318   5 H  s                45      0.796009  10 C  s         
+    46     -0.734717  10 C  px                7     -0.726668   1 C  px        
+    22     -0.660500   4 H  s                39     -0.556402   9 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 1.001276D+00
+              MO Center=  2.4D-02,  1.1D-01, -1.3D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.261560  10 C  px                9     -1.009459   1 C  pz        
+    52     -0.914502  12 H  s                16     -0.901117   2 C  px        
+    20     -0.833807   3 H  s                37     -0.730732   8 H  s         
+    50      0.718983  11 H  s                 6     -0.688475   1 C  s         
+    18      0.668159   2 C  pz               42     -0.625506  10 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.038390D+00
+              MO Center= -3.7D-01,  4.0D-02, -1.9D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.223562  10 C  px               50      0.989824  11 H  s         
+    20      0.939435   3 H  s                16     -0.818031   2 C  px        
+    32      0.799668   6 C  py                6     -0.718728   1 C  s         
+    17     -0.660688   2 C  py               35      0.633311   7 H  s         
+    19     -0.606013   3 H  s                52     -0.594064  12 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.066118D+00
+              MO Center= -3.4D-01, -2.8D-01,  2.4D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.179583   6 C  py               22      1.089690   4 H  s         
+    35      0.995688   7 H  s                37     -0.796984   8 H  s         
+    21     -0.686754   4 H  s                50     -0.661739  11 H  s         
+    46     -0.634351  10 C  px               31      0.578456   6 C  px        
+    17     -0.564211   2 C  py               28     -0.546721   6 C  py        
+
+ Vector   43  Occ=0.000000D+00  E= 1.078555D+00
+              MO Center=  6.2D-02, -4.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.939975   8 H  s                35     -0.778051   7 H  s         
+    46      0.780831  10 C  px               20     -0.700215   3 H  s         
+    24      0.657974   5 H  s                31     -0.605717   6 C  px        
+    18     -0.576045   2 C  pz               33      0.568066   6 C  pz        
+    32     -0.552577   6 C  py               52     -0.545680  12 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.090602D+00
+              MO Center= -8.0D-01, -8.6D-01,  3.8D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.952777   5 H  s                24     -0.806926   5 H  s         
+    32     -0.774327   6 C  py               46      0.637664  10 C  px        
+    21     -0.566142   4 H  s                31     -0.568293   6 C  px        
+    37      0.488614   8 H  s                30     -0.415359   6 C  s         
+    17     -0.385563   2 C  py                8      0.367502   1 C  py        
+
+ Vector   45  Occ=0.000000D+00  E= 1.131516D+00
+              MO Center=  1.0D+00,  7.4D-01, -9.3D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.445017   2 C  py               47      1.308154  10 C  py        
+    52     -1.044244  12 H  s                31     -0.952656   6 C  px        
+    37      0.820034   8 H  s                51      0.817928  12 H  s         
+    35      0.694439   7 H  s                50     -0.675684  11 H  s         
+    32      0.654179   6 C  py               36     -0.568220   8 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.139015D+00
+              MO Center= -5.0D-01, -2.5D-01,  1.7D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.904351   2 C  px               24      0.846247   5 H  s         
+     7      0.812778   1 C  px               22      0.730283   4 H  s         
+    17      0.683886   2 C  py                9     -0.658294   1 C  pz        
+    35     -0.617268   7 H  s                32     -0.565777   6 C  py        
+    47      0.554643  10 C  py               31      0.526491   6 C  px        
+
+ Vector   47  Occ=0.000000D+00  E= 1.217452D+00
+              MO Center=  1.0D-01,  3.4D-01, -1.5D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.589667   2 C  px               17     -1.870160   2 C  py        
+    30     -1.814031   6 C  s                46     -1.464358  10 C  px        
+    31      1.287247   6 C  px               45      0.992708  10 C  s         
+    18      0.734173   2 C  pz                6      0.670111   1 C  s         
+    49     -0.665526  11 H  s                51      0.576602  12 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.478532D+00
+              MO Center=  3.2D-01, -4.2D-01, -1.1D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.652318   2 C  px               17      2.301666   2 C  py        
+    45     -1.741393  10 C  s                32     -1.654679   6 C  py        
+     6      1.309495   1 C  s                31     -0.951446   6 C  px        
+    46     -0.869593  10 C  px               33      0.856549   6 C  pz        
+     7      0.828360   1 C  px               30     -0.825378   6 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.517492D+00
+              MO Center=  6.1D-01, -2.6D-01,  1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.488848   6 C  s                 6      1.608597   1 C  s         
+    26     -1.326238   6 C  s                18     -1.040129   2 C  pz        
+    17      0.967966   2 C  py               41     -0.836706  10 C  s         
+    35     -0.773082   7 H  s                 2     -0.645484   1 C  s         
+    45      0.624221  10 C  s                33      0.500302   6 C  pz        
+
+ Vector   50  Occ=0.000000D+00  E= 1.656897D+00
+              MO Center=  5.0D-01,  6.9D-01, -6.3D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      3.646318  10 C  s                30     -2.441642   6 C  s         
+    41     -1.614966  10 C  s                17     -1.589115   2 C  py        
+    26      1.055963   6 C  s                16      0.881921   2 C  px        
+    15     -0.720886   2 C  s                47     -0.635475  10 C  py        
+    52     -0.596432  12 H  s                31      0.571250   6 C  px        
+
+ Vector   51  Occ=0.000000D+00  E= 1.872467D+00
+              MO Center= -3.7D-01, -3.6D-01,  5.8D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.116589   1 C  s                30     -2.652685   6 C  s         
+    16      2.574360   2 C  px               45     -2.449525  10 C  s         
+    15      2.044441   2 C  s                 2     -1.594579   1 C  s         
+    17      1.425407   2 C  py               32     -1.130154   6 C  py        
+    26      0.785380   6 C  s                47      0.728083  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.130054D+00
+              MO Center= -1.4D-01, -2.7D-01, -1.2D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.234747   2 C  s                 6     -3.000295   1 C  s         
+    30     -2.078622   6 C  s                11     -1.879425   2 C  s         
+    45     -1.155287  10 C  s                 2      1.103391   1 C  s         
+     7     -0.669272   1 C  px               32     -0.640382   6 C  py        
+    38     -0.571610   9 H  s                18     -0.519156   2 C  pz        
 
 
  center of mass
  --------------
- x =   0.11280767 y =  -0.13021876 z =   0.04075049
+ x =   0.11281086 y =  -0.13022333 z =   0.04073000
 
  moments of inertia (a.u.)
  ------------------
-         195.854949511738         -15.334975952531          -6.544937511309
-         -15.334975952531         226.238815557742          48.913877606614
-          -6.544937511309          48.913877606614         363.159045857687
+         195.854404069134         -15.335343607330          -6.546434981695
+         -15.335343607330         226.239283813566          48.915058654264
+          -6.546434981695          48.915058654264         363.157153161819
 
      Multipole analysis of the density
      ---------------------------------
@@ -45138,72 +73154,18 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.361341     -1.596070     -1.596070      2.830800
-     1   0 1 0     -0.104426      2.182213      2.182213     -4.468852
-     1   0 0 1     -0.060354     -0.541353     -0.541353      1.022351
+     1   1 0 0     -0.360983     -1.595932     -1.595932      2.830881
+     1   0 1 0     -0.104969      2.182000      2.182000     -4.468968
+     1   0 0 1     -0.060257     -0.541043     -0.541043      1.021829
 
-     2   2 0 0    -19.720823    -73.681766    -73.681766    127.642709
-     2   1 1 0      0.913492     -4.951844     -4.951844     10.817180
-     2   1 0 1     -0.489934     -1.957690     -1.957690      3.425446
-     2   0 2 0    -20.484826    -63.832894    -63.832894    107.180963
-     2   0 1 1      0.395465     15.078574     15.078574    -29.761682
-     2   0 0 2    -20.829500    -21.838132    -21.838132     22.846763
+     2   2 0 0    -19.719843    -73.681121    -73.681121    127.642398
+     2   1 1 0      0.912933     -4.952210     -4.952210     10.817354
+     2   1 0 1     -0.489915     -1.958029     -1.958029      3.426143
+     2   0 2 0    -20.485098    -63.832660    -63.832660    107.180222
+     2   0 1 1      0.395946     15.078972     15.078972    -29.761997
+     2   0 0 2    -20.829519    -21.838245    -21.838245     22.846971
 
 
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.344394  -1.422171   0.305050   -0.000471   0.001609  -0.002556
-   2 C       0.219165  -0.123513   0.097144   -0.009619   0.019411  -0.005165
-   3 H      -2.865063  -2.222275  -1.523581    0.002255   0.001034   0.001527
-   4 H      -3.837985  -0.112544   0.857685   -0.000427  -0.003076  -0.001687
-   5 H      -2.261399  -2.955314   1.670088   -0.000354   0.003074  -0.002983
-   6 C       2.438746  -1.378784   0.603143   -0.006184   0.002830  -0.020047
-   7 H       2.440245  -2.970482   1.843192   -0.001612   0.017577   0.005397
-   8 H       4.169939  -0.305231   0.406485   -0.004125   0.002514  -0.002265
-   9 H       0.861921  -0.115856  -2.493064    0.021130  -0.045673  -0.015908
-  10 C       0.269602   2.454695  -0.794650   -0.004583  -0.002724   0.025161
-  11 H      -1.287467   3.686380  -0.242772    0.005188   0.004615   0.018811
-  12 H       2.111891   3.345108  -0.759802   -0.001198  -0.001190  -0.000285
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.13   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.15   |
-                 ----------------------------------------
- neb: finished bead                     6
- neb: final energy  -156.20335849514424     
- neb: running bead                     7
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
             General Information
             -------------------
           SCF calculation type: DFT
@@ -45218,9 +73180,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -45249,7 +73211,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -45261,315 +73223,697 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.344387  -1.422176   0.305030   -0.000470   0.001610  -0.002555
+   2 C       0.219180  -0.123546   0.097083   -0.009619   0.019407  -0.005168
+   3 H      -2.865077  -2.222276  -1.523587    0.002257   0.001035   0.001528
+   4 H      -3.837970  -0.112533   0.857688   -0.000428  -0.003077  -0.001686
+   5 H      -2.261390  -2.955306   1.670081   -0.000354   0.003073  -0.002982
+   6 C       2.438750  -1.378757   0.603175   -0.006185   0.002827  -0.020051
+   7 H       2.440236  -2.970470   1.843176   -0.001613   0.017579   0.005401
+   8 H       4.169928  -0.305224   0.406486   -0.004126   0.002513  -0.002264
+   9 H       0.861908  -0.115870  -2.493003    0.021128  -0.045666  -0.015906
+  10 C       0.269592   2.454684  -0.794705   -0.004581  -0.002727   0.025162
+  11 H      -1.287462   3.686386  -0.242708    0.005187   0.004615   0.018806
+  12 H       2.111894   3.345104  -0.759796   -0.001196  -0.001190  -0.000285
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ neb: finished bead                     6
+ neb: final energy  -156.20335986366968     
+ neb: running bead                     7
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    308.6
-   Time prior to 1st pass:    308.6
+   Time after variat. SCF:     54.0
+   Time prior to 1st pass:     54.0
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215554
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.951D+05 #integrals = 8.904D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1149533
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2701944646 -2.77D+02  6.74D-04  6.91D-04   309.3
- d= 0,ls=0.0,diis     2   -156.2703476995 -1.53D-04  1.78D-04  2.36D-05   309.6
- d= 0,ls=0.0,diis     3   -156.2703482292 -5.30D-07  8.47D-05  2.67D-05   309.9
- d= 0,ls=0.0,diis     4   -156.2703516306 -3.40D-06  1.79D-05  5.24D-07   310.2
- d= 0,ls=0.0,diis     5   -156.2703517126 -8.20D-08  3.66D-06  2.21D-08   310.5
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2703517163 -3.68D-09  7.94D-07  2.83D-09   310.8
- d= 0,ls=0.0,diis     7   -156.2703517166 -3.28D-10  5.57D-07  1.81D-10   311.1
+ d= 0,ls=0.0,diis     1   -156.2701931472 -2.77D+02  6.75D-04  6.90D-04    54.0
+ d= 0,ls=0.0,diis     2   -156.2703463817 -1.53D-04  1.80D-04  2.38D-05    54.1
+ d= 0,ls=0.0,diis     3   -156.2703468518 -4.70D-07  8.58D-05  2.73D-05    54.1
+ d= 0,ls=0.0,diis     4   -156.2703503424 -3.49D-06  1.74D-05  5.17D-07    54.1
+ d= 0,ls=0.0,diis     5   -156.2703504226 -8.02D-08  4.01D-06  2.37D-08    54.2
 
 
-         Total DFT energy =     -156.270351716593
-      One electron energy =     -447.560737191219
-           Coulomb energy =      195.006025165490
-    Exchange-Corr. energy =      -24.556760422308
- Nuclear repulsion energy =      120.841120731445
+         Total DFT energy =     -156.270350422619
+      One electron energy =     -447.560683861841
+           Coulomb energy =      195.005852178448
+    Exchange-Corr. energy =      -24.556741818331
+ Nuclear repulsion energy =      120.841223079104
 
- Numeric. integr. density =       32.000031981882
+ Numeric. integr. density =       32.000031986775
 
-     Total iterative time =      2.6s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.008459D+01
+ Vector    1  Occ=2.000000D+00  E=-1.013728D+01
+              MO Center=  1.3D-01, -9.8D-02,  1.3D-01, r^2= 3.3D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985292   2 C  s                11      0.112632   2 C  s         
+    15     -0.102058   2 C  s                40     -0.039731  10 C  s         
+    30      0.032434   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.013224D+01
+              MO Center=  1.7D-01,  1.2D+00, -5.2D-01, r^2= 3.4D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.985148  10 C  s                41      0.110199  10 C  s         
+    45     -0.083282  10 C  s                10      0.039760   2 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011817D+01
+              MO Center= -1.2D+00, -7.7D-01,  1.7D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.985953   1 C  s                 2      0.112556   1 C  s         
+     6     -0.094858   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.008458D+01
               MO Center=  1.3D+00, -7.1D-01,  4.1D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985484   6 C  s         
+    25      0.985485   6 C  s                26      0.107202   6 C  s         
+    30     -0.082737   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.286430D-01
+ Vector    5  Occ=2.000000D+00  E=-8.286484D-01
               MO Center=  1.3D-01, -3.8D-03, -4.0D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.392314   2 C  s                45      0.230507  10 C  s         
-     6      0.189583   1 C  s                10     -0.169018   2 C  s         
-    11      0.165916   2 C  s                30      0.152675   6 C  s         
+    15      0.392314   2 C  s                45      0.230513  10 C  s         
+     6      0.189590   1 C  s                10     -0.169018   2 C  s         
+    11      0.165917   2 C  s                30      0.152662   6 C  s         
+    40     -0.106803  10 C  s                41      0.106053  10 C  s         
+    26      0.101174   6 C  s                25     -0.091940   6 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.986361D-01
+ Vector    6  Occ=2.000000D+00  E=-6.986424D-01
               MO Center= -7.4D-01, -3.9D-01,  6.3D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.562149   1 C  s                45     -0.274727  10 C  s         
-     1     -0.184257   1 C  s                 2      0.174444   1 C  s         
+     6      0.562147   1 C  s                45     -0.274753  10 C  s         
+     1     -0.184256   1 C  s                 2      0.174443   1 C  s         
+    12     -0.134759   2 C  px               30     -0.111657   6 C  s         
+    23      0.110354   5 H  s                19      0.105709   3 H  s         
+    21      0.105733   4 H  s                40      0.093439  10 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.702127D-01
+ Vector    7  Occ=2.000000D+00  E=-6.702145D-01
               MO Center=  6.3D-01,  2.5D-02,  1.1D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.414592   6 C  s                45     -0.396838  10 C  s         
-    26      0.169682   6 C  s                25     -0.164091   6 C  s         
+    30      0.414586   6 C  s                45     -0.396824  10 C  s         
+    26      0.169685   6 C  s                25     -0.164093   6 C  s         
+    13     -0.148954   2 C  py               12      0.134145   2 C  px        
+    40      0.132678  10 C  s                41     -0.129787  10 C  s         
+    34      0.106027   7 H  s                49     -0.088329  11 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.238903D-01
+ Vector    8  Occ=2.000000D+00  E=-5.238931D-01
               MO Center=  3.1D-01,  2.2D-01,  1.9D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.467175   2 C  s                45     -0.286253  10 C  s         
-    30     -0.266627   6 C  s                43     -0.202940  10 C  py        
-     6     -0.178394   1 C  s         
+    15      0.467166   2 C  s                45     -0.286254  10 C  s         
+    30     -0.266624   6 C  s                43     -0.202951  10 C  py        
+     6     -0.178396   1 C  s                 3      0.136508   1 C  px        
+    27     -0.136793   6 C  px               51     -0.126679  12 H  s         
+    10     -0.114251   2 C  s                49     -0.110763  11 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.703850D-01
+ Vector    9  Occ=2.000000D+00  E=-4.703896D-01
               MO Center= -5.2D-02,  6.3D-02, -9.7D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.159958   1 C  px               43      0.150700  10 C  py        
+     3      0.159964   1 C  px               43      0.150699  10 C  py        
+    49      0.144651  11 H  s                14      0.141614   2 C  pz        
+    42     -0.137419  10 C  px               19     -0.123999   3 H  s         
+    27     -0.120380   6 C  px                6     -0.119683   1 C  s         
+    12     -0.119500   2 C  px               15      0.119557   2 C  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.477972D-01
+ Vector   10  Occ=2.000000D+00  E=-4.477997D-01
               MO Center=  2.2D-01, -1.6D-01,  1.6D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.203831   1 C  py               27      0.204646   6 C  px        
-    30      0.193190   6 C  s                42     -0.184305  10 C  px        
-    12     -0.166590   2 C  px        
+     4      0.203836   1 C  py               27      0.204645   6 C  px        
+    30      0.193215   6 C  s                42     -0.184303  10 C  px        
+    12     -0.166573   2 C  px                8      0.142032   1 C  py        
+    51     -0.140386  12 H  s                23     -0.139051   5 H  s         
+    16     -0.135548   2 C  px               46     -0.130336  10 C  px        
 
- Vector   11  Occ=2.000000D+00  E=-4.286632D-01
+ Vector   11  Occ=2.000000D+00  E=-4.286671D-01
               MO Center= -2.9D-01, -4.4D-01,  1.1D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.205415   6 C  py                5      0.196376   1 C  pz        
-    21      0.159893   4 H  s                 9      0.153912   1 C  pz        
+    28      0.205413   6 C  py                5      0.196379   1 C  pz        
+    21      0.159896   4 H  s                 9      0.153917   1 C  pz        
+    22      0.136199   4 H  s                32      0.136868   6 C  py        
+    34     -0.133121   7 H  s                 3     -0.129910   1 C  px        
+     4      0.127040   1 C  py               19     -0.122557   3 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.887899D-01
+ Vector   12  Occ=2.000000D+00  E=-3.887947D-01
               MO Center= -4.0D-01, -3.7D-01, -6.5D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.270042   1 C  pz                9      0.218132   1 C  pz        
-    19     -0.180517   3 H  s                20     -0.168524   3 H  s         
-    28     -0.152679   6 C  py        
+     5      0.270045   1 C  pz                9      0.218134   1 C  pz        
+    19     -0.180519   3 H  s                20     -0.168522   3 H  s         
+    28     -0.152682   6 C  py               43     -0.149043  10 C  py        
+    23      0.139755   5 H  s                24      0.135625   5 H  s         
+    47     -0.134414  10 C  py               12     -0.123500   2 C  px        
 
- Vector   13  Occ=2.000000D+00  E=-3.728275D-01
+ Vector   13  Occ=2.000000D+00  E=-3.728303D-01
               MO Center= -1.4D-01, -2.9D-01,  2.4D-01, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.226043   1 C  py                8      0.183966   1 C  py        
-    27     -0.181914   6 C  px               42      0.174655  10 C  px        
-    21      0.169543   4 H  s                22      0.163269   4 H  s         
-    23     -0.162847   5 H  s                36     -0.154442   8 H  s         
+     4      0.226056   1 C  py                8      0.183975   1 C  py        
+    27     -0.181904   6 C  px               42      0.174671  10 C  px        
+    21      0.169532   4 H  s                22      0.163257   4 H  s         
+    23     -0.162852   5 H  s                36     -0.154435   8 H  s         
+     3     -0.149140   1 C  px               37     -0.149016   8 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.522521D-01
+ Vector   14  Occ=2.000000D+00  E=-3.522571D-01
               MO Center=  9.2D-02,  1.7D-01, -1.4D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.245336   2 C  px                3      0.235081   1 C  px        
-    42      0.209387  10 C  px               52      0.195198  12 H  s         
-     7      0.184072   1 C  px               51      0.170278  12 H  s         
-    27      0.168924   6 C  px               46      0.165826  10 C  px        
-    16     -0.156618   2 C  px        
+    12     -0.245340   2 C  px                3      0.235089   1 C  px        
+    42      0.209376  10 C  px               52      0.195186  12 H  s         
+     7      0.184077   1 C  px               51      0.170267  12 H  s         
+    27      0.168946   6 C  px               46      0.165820  10 C  px        
+    16     -0.156624   2 C  px               37      0.148191   8 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.272666D-01
+ Vector   15  Occ=2.000000D+00  E=-3.272684D-01
               MO Center=  1.5D-01,  1.9D-01, -1.5D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.275112   2 C  py               44      0.226647  10 C  pz        
-    17      0.207314   2 C  py               48      0.192533  10 C  pz        
-    39     -0.188284   9 H  s                29      0.173635   6 C  pz        
-    43     -0.163758  10 C  py               33      0.150658   6 C  pz        
+    13      0.275113   2 C  py               44      0.226644  10 C  pz        
+    17      0.207314   2 C  py               48      0.192531  10 C  pz        
+    39     -0.188282   9 H  s                29      0.173637   6 C  pz        
+    43     -0.163765  10 C  py               33      0.150657   6 C  pz        
+    50     -0.144541  11 H  s                35      0.128192   7 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.034319D-01
+ Vector   16  Occ=2.000000D+00  E=-2.034324D-01
               MO Center=  6.8D-01, -1.5D-01, -4.0D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.334647   6 C  pz               18      0.306777   2 C  pz        
-    29      0.286893   6 C  pz               48     -0.262250  10 C  pz        
-    14      0.254583   2 C  pz               44     -0.230208  10 C  pz        
-    32      0.216341   6 C  py               39      0.216202   9 H  s         
-    28      0.194697   6 C  py        
+    33      0.334638   6 C  pz               18      0.306788   2 C  pz        
+    29      0.286887   6 C  pz               48     -0.262252  10 C  pz        
+    14      0.254590   2 C  pz               44     -0.230209  10 C  pz        
+    32      0.216339   6 C  py               39      0.216197   9 H  s         
+    28      0.194697   6 C  py               45      0.117042  10 C  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.394655D-02
+ Vector   17  Occ=0.000000D+00  E= 3.394983D-02
               MO Center=  3.4D-01, -3.0D-01, -2.5D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.749365   9 H  s                18      0.640236   2 C  pz        
-    20      0.485531   3 H  s                33     -0.448317   6 C  pz        
-    14      0.343574   2 C  pz                6     -0.247980   1 C  s         
-    32     -0.246915   6 C  py               29     -0.198334   6 C  pz        
-     9      0.184578   1 C  pz               45     -0.183168  10 C  s         
+    39      0.749559   9 H  s                18      0.640198   2 C  pz        
+    20      0.485553   3 H  s                33     -0.448271   6 C  pz        
+    14      0.343546   2 C  pz                6     -0.248022   1 C  s         
+    32     -0.246883   6 C  py               29     -0.198299   6 C  pz        
+     9      0.184591   1 C  pz               45     -0.183354  10 C  s         
 
- Vector   18  Occ=0.000000D+00  E= 4.001703D-02
+ Vector   18  Occ=0.000000D+00  E= 4.000952D-02
               MO Center=  2.3D-01,  5.2D-01, -7.0D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.866874  10 C  s                39      0.845392   9 H  s         
-    48      0.524601  10 C  pz               50      0.455411  11 H  s         
-    30     -0.269978   6 C  s                33      0.264636   6 C  pz        
-    44      0.257822  10 C  pz               22      0.235236   4 H  s         
-     6     -0.193843   1 C  s                18     -0.191922   2 C  pz        
+    45     -0.866832  10 C  s                39      0.845227   9 H  s         
+    48      0.524549  10 C  pz               50      0.455411  11 H  s         
+    30     -0.269976   6 C  s                33      0.264752   6 C  pz        
+    44      0.257805  10 C  pz               22      0.235239   4 H  s         
+     6     -0.193781   1 C  s                18     -0.192053   2 C  pz        
 
- Vector   19  Occ=0.000000D+00  E= 1.333780D-01
-              MO Center=  1.2D-02, -1.7D-01,  2.0D-01, r^2= 6.1D+00
+ Vector   19  Occ=0.000000D+00  E= 1.333766D-01
+              MO Center=  1.1D-02, -1.7D-01,  2.0D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.395272   1 C  s                24     -0.915977   5 H  s         
-    52     -0.862418  12 H  s                37     -0.702620   8 H  s         
-    22     -0.655029   4 H  s                30      0.616003   6 C  s         
-    45      0.548561  10 C  s                47      0.483408  10 C  py        
-    31      0.480978   6 C  px               20     -0.469270   3 H  s         
+     6      1.395311   1 C  s                24     -0.915981   5 H  s         
+    52     -0.862452  12 H  s                37     -0.702560   8 H  s         
+    22     -0.655086   4 H  s                30      0.615924   6 C  s         
+    45      0.548597  10 C  s                47      0.483413  10 C  py        
+    31      0.480948   6 C  px               20     -0.469270   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.616318D-01
+ Vector   20  Occ=0.000000D+00  E= 1.616272D-01
               MO Center= -4.3D-01,  8.5D-01, -8.4D-02, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.172003  11 H  s                22      0.906241   4 H  s         
-    46      0.881685  10 C  px               52     -0.789966  12 H  s         
-     7      0.658615   1 C  px               39     -0.471522   9 H  s         
-    47     -0.397882  10 C  py               48     -0.386429  10 C  pz        
-     8     -0.332977   1 C  py               24     -0.321194   5 H  s         
+    50      1.171967  11 H  s                22      0.906418   4 H  s         
+    46      0.881650  10 C  px               52     -0.789926  12 H  s         
+     7      0.658603   1 C  px               39     -0.471534   9 H  s         
+    47     -0.397935  10 C  py               48     -0.386412  10 C  pz        
+     8     -0.333174   1 C  py               24     -0.321389   5 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.696070D-01
+ Vector   21  Occ=0.000000D+00  E= 1.696062D-01
               MO Center= -9.8D-02, -7.3D-01,  5.3D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.017096   5 H  s                 8      0.932239   1 C  py        
-    35      0.901328   7 H  s                22     -0.818430   4 H  s         
-    37     -0.804041   8 H  s                32      0.624274   6 C  py        
-    33     -0.382273   6 C  pz               47      0.275410  10 C  py        
-    31      0.262530   6 C  px                4      0.255391   1 C  py        
+    24      1.017056   5 H  s                 8      0.932193   1 C  py        
+    35      0.901359   7 H  s                22     -0.818275   4 H  s         
+    37     -0.804022   8 H  s                32      0.624253   6 C  py        
+    33     -0.382291   6 C  pz               47      0.275296  10 C  py        
+    31      0.262533   6 C  px                4      0.255383   1 C  py        
 
- Vector   22  Occ=0.000000D+00  E= 1.801048D-01
+ Vector   22  Occ=0.000000D+00  E= 1.801011D-01
               MO Center= -6.4D-01,  6.0D-02, -2.2D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.697512   1 C  s                20     -1.115973   3 H  s         
-    45     -1.009226  10 C  s                50      0.900571  11 H  s         
-    22     -0.715384   4 H  s                52      0.647217  12 H  s         
-    47     -0.519819  10 C  py               24     -0.472414   5 H  s         
-    30     -0.461164   6 C  s                37      0.462839   8 H  s         
+     6      1.697437   1 C  s                20     -1.115905   3 H  s         
+    45     -1.009372  10 C  s                50      0.900664  11 H  s         
+    22     -0.715338   4 H  s                52      0.647340  12 H  s         
+    47     -0.519875  10 C  py               24     -0.472442   5 H  s         
+    30     -0.460991   6 C  s                37      0.462784   8 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.015850D-01
+ Vector   23  Occ=0.000000D+00  E= 2.015854D-01
               MO Center=  8.0D-01,  2.0D-01,  1.0D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -1.485807  10 C  s                30      1.428328   6 C  s         
-    52      0.961467  12 H  s                35     -0.931936   7 H  s         
-    37     -0.923617   8 H  s                50      0.711582  11 H  s         
-    20      0.595305   3 H  s                15      0.572734   2 C  s         
-     9      0.441922   1 C  pz                6     -0.388730   1 C  s         
+    45     -1.485723  10 C  s                30      1.427987   6 C  s         
+    52      0.961333  12 H  s                35     -0.931737   7 H  s         
+    37     -0.923490   8 H  s                50      0.711525  11 H  s         
+    20      0.595888   3 H  s                15      0.573036   2 C  s         
+     9      0.442409   1 C  pz                6     -0.388821   1 C  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.089272D-01
+ Vector   24  Occ=0.000000D+00  E= 2.089264D-01
               MO Center= -7.2D-01, -8.5D-01,  3.2D-02, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.284776   3 H  s                 9      1.173375   1 C  pz        
-    30     -1.121973   6 C  s                22     -0.828741   4 H  s         
-    24     -0.819572   5 H  s                35      0.610993   7 H  s         
-    37      0.572233   8 H  s                15      0.437628   2 C  s         
-    18     -0.337346   2 C  pz               39     -0.325774   9 H  s         
+    20      1.284550   3 H  s                 9      1.173184   1 C  pz        
+    30     -1.122543   6 C  s                22     -0.828670   4 H  s         
+    24     -0.819488   5 H  s                35      0.611316   7 H  s         
+    37      0.572648   8 H  s                15      0.437369   2 C  s         
+    18     -0.337218   2 C  pz               39     -0.325740   9 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.416052D-01
+ Vector   25  Occ=0.000000D+00  E= 2.416043D-01
               MO Center=  2.2D-01, -2.5D-01,  3.7D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.058208   7 H  s                24     -0.944207   5 H  s         
-    52      0.845630  12 H  s                46     -0.795889  10 C  px        
-    22      0.759442   4 H  s                50     -0.741029  11 H  s         
-    37     -0.727154   8 H  s                 8     -0.647098   1 C  py        
-    32      0.612268   6 C  py                7      0.591267   1 C  px        
+    35      1.058236   7 H  s                24     -0.944225   5 H  s         
+    52      0.845612  12 H  s                46     -0.795888  10 C  px        
+    22      0.759358   4 H  s                50     -0.741005  11 H  s         
+    37     -0.727150   8 H  s                 8     -0.646993   1 C  py        
+    32      0.612273   6 C  py                7      0.591371   1 C  px        
 
- Vector   26  Occ=0.000000D+00  E= 2.570496D-01
+ Vector   26  Occ=0.000000D+00  E= 2.570450D-01
               MO Center= -4.1D-01, -1.7D-01,  8.4D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.888765   2 C  s                 6     -1.229128   1 C  s         
-     7     -1.054506   1 C  px               47      0.866398  10 C  py        
-    45     -0.859295  10 C  s                30     -0.752037   6 C  s         
-    16     -0.739731   2 C  px                8     -0.647327   1 C  py        
-    35      0.476759   7 H  s                31      0.465844   6 C  px        
+    15      2.888730   2 C  s                 6     -1.229044   1 C  s         
+     7     -1.054435   1 C  px               47      0.866459  10 C  py        
+    45     -0.859349  10 C  s                30     -0.752103   6 C  s         
+    16     -0.739712   2 C  px                8     -0.647374   1 C  py        
+    35      0.476883   7 H  s                31      0.465796   6 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.489499D-01
-              MO Center=  3.8D-01,  1.0D-01, -6.6D-03, r^2= 4.6D+00
+ Vector   27  Occ=0.000000D+00  E= 3.489488D-01
+              MO Center=  3.8D-01,  1.0D-01, -6.5D-03, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.794309   2 C  py               45     -1.532267  10 C  s         
-    16      1.494804   2 C  px               47      1.448206  10 C  py        
-    32     -1.333116   6 C  py                7      1.166496   1 C  px        
-    37      1.127640   8 H  s                 6      1.050229   1 C  s         
-    35     -1.009609   7 H  s                15      0.948697   2 C  s         
+    17      1.794329   2 C  py               45     -1.532209  10 C  s         
+    16      1.494748   2 C  px               47      1.448169  10 C  py        
+    32     -1.333138   6 C  py                7      1.166513   1 C  px        
+    37      1.127712   8 H  s                 6      1.050237   1 C  s         
+    35     -1.009689   7 H  s                15      0.948536   2 C  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.185977D-01
+ Vector   28  Occ=0.000000D+00  E= 4.186030D-01
               MO Center=  1.0D+00, -5.3D-01,  3.1D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.841646   6 C  s                16     -2.513324   2 C  px        
-    31     -2.421763   6 C  px               15     -2.105451   2 C  s         
-    17      1.571458   2 C  py               32      1.111305   6 C  py        
-     8     -0.840514   1 C  py               46      0.818252  10 C  px        
-    18     -0.763148   2 C  pz               52     -0.689407  12 H  s         
+    30      2.841708   6 C  s                16     -2.513378   2 C  px        
+    31     -2.421793   6 C  px               15     -2.105577   2 C  s         
+    17      1.571389   2 C  py               32      1.111328   6 C  py        
+     8     -0.840516   1 C  py               46      0.818246  10 C  px        
+    18     -0.763169   2 C  pz               52     -0.689394  12 H  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.478912D-01
+ Vector   29  Occ=0.000000D+00  E= 6.478873D-01
               MO Center= -4.8D-01,  7.3D-02, -1.1D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.564874   1 C  py               46     -0.472228  10 C  px        
-     4     -0.457062   1 C  py               47     -0.431772  10 C  py        
-    42      0.415189  10 C  px               23      0.371321   5 H  s         
-     9     -0.365913   1 C  pz               27     -0.331630   6 C  px        
-    43      0.325408  10 C  py               21     -0.305059   4 H  s         
+     8      0.564889   1 C  py               46     -0.472261  10 C  px        
+     4     -0.457073   1 C  py               47     -0.431772  10 C  py        
+    42      0.415213  10 C  px               23      0.371316   5 H  s         
+     9     -0.365946   1 C  pz               27     -0.331596   6 C  px        
+    43      0.325409  10 C  py               21     -0.305042   4 H  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.755677D-01
+              MO Center= -4.7D-01, -5.5D-01,  4.4D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.982976   1 C  px                3     -0.690303   1 C  px        
+    16      0.618212   2 C  px               46     -0.496283  10 C  px        
+    32     -0.469734   6 C  py               15     -0.414279   2 C  s         
+     6      0.399174   1 C  s                 9     -0.371412   1 C  pz        
+    31     -0.363038   6 C  px               27      0.306492   6 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.205338D-01
+              MO Center= -1.2D-01, -3.9D-02,  1.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.654938   1 C  py               16      0.567455   2 C  px        
+    15     -0.561563   2 C  s                 7      0.557078   1 C  px        
+    47     -0.494125  10 C  py               48      0.490477  10 C  pz        
+    44     -0.462980  10 C  pz                9      0.399813   1 C  pz        
+    14     -0.395432   2 C  pz               43      0.365301  10 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.377204D-01
+              MO Center= -6.6D-02,  2.6D-01, -1.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.751323  10 C  py                9      0.652387   1 C  pz        
+    44      0.489941  10 C  pz               48     -0.447714  10 C  pz        
+    43     -0.411294  10 C  py               16     -0.406185   2 C  px        
+    17      0.376706   2 C  py                5     -0.366411   1 C  pz        
+    14     -0.354494   2 C  pz               39      0.354981   9 H  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.873414D-01
+              MO Center=  8.6D-01, -1.9D-01, -3.3D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.115132   2 C  pz               33     -0.913741   6 C  pz        
+    29      0.664711   6 C  pz               39      0.659822   9 H  s         
+    38     -0.590592   9 H  s                14     -0.467108   2 C  pz        
+    31      0.400112   6 C  px                9     -0.393728   1 C  pz        
+    45      0.313999  10 C  s                47     -0.298112  10 C  py        
+
+ Vector   34  Occ=0.000000D+00  E= 7.935052D-01
+              MO Center=  2.3D-01, -2.2D-01,  1.6D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.922489   1 C  pz               16     -0.732743   2 C  px        
+    30      0.584215   6 C  s                18     -0.548312   2 C  pz        
+    32     -0.536048   6 C  py               28      0.515376   6 C  py        
+    29      0.455690   6 C  pz                5     -0.388392   1 C  pz        
+    17      0.387092   2 C  py               19      0.352899   3 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.041673D-01
+              MO Center=  3.1D-01,  8.0D-01, -1.3D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.995866  10 C  py               48      0.976404  10 C  pz        
+    44     -0.742372  10 C  pz               39      0.715811   9 H  s         
+    30      0.627744   6 C  s                16     -0.519728   2 C  px        
+    17      0.491603   2 C  py                8     -0.484432   1 C  py        
+    43     -0.419415  10 C  py               33      0.329029   6 C  pz        
+
+ Vector   36  Occ=0.000000D+00  E= 8.523251D-01
+              MO Center=  2.2D-01, -2.9D-01,  3.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.080794   2 C  py               47      0.875976  10 C  py        
+    18     -0.766613   2 C  pz                7      0.608980   1 C  px        
+    13     -0.601579   2 C  py               34      0.522920   7 H  s         
+    45     -0.455636  10 C  s                14      0.422362   2 C  pz        
+     8      0.389671   1 C  py               16      0.388049   2 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.662255D-01
+              MO Center=  5.7D-01, -3.6D-01,  2.8D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.821614   2 C  px                7      0.705070   1 C  px        
+    12     -0.688985   2 C  px               36     -0.573383   8 H  s         
+    31      0.522339   6 C  px               27     -0.417642   6 C  px        
+    39     -0.372810   9 H  s                48     -0.360254  10 C  pz        
+    34     -0.355751   7 H  s                17      0.350382   2 C  py        
+
+ Vector   38  Occ=0.000000D+00  E= 9.112750D-01
+              MO Center= -3.8D-01, -6.7D-02, -1.6D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.563200   2 C  py                8     -1.313360   1 C  py        
+    30      0.909471   6 C  s                16     -0.769234   2 C  px        
+    22      0.736558   4 H  s                50      0.685960  11 H  s         
+    45     -0.676618  10 C  s                48     -0.679556  10 C  pz        
+     7      0.665534   1 C  px               39     -0.629223   9 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.720231D-01
+              MO Center=  4.2D-01,  4.7D-01, -3.4D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.504545   2 C  px               46     -1.352988  10 C  px        
+    52      0.980314  12 H  s                 6      0.864953   1 C  s         
+    30     -0.847163   6 C  s                32     -0.709208   6 C  py        
+    37      0.656845   8 H  s                39     -0.612541   9 H  s         
+    50     -0.596184  11 H  s                42      0.585829  10 C  px        
+
+ Vector   40  Occ=0.000000D+00  E= 9.902874D-01
+              MO Center= -5.9D-01, -4.0D-01, -1.5D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.180699   1 C  pz               24     -0.887646   5 H  s         
+    20      0.859246   3 H  s                17      0.854164   2 C  py        
+     8     -0.820308   1 C  py               45     -0.723720  10 C  s         
+    46     -0.713186  10 C  px                7      0.663630   1 C  px        
+     5     -0.630335   1 C  pz               18     -0.615260   2 C  pz        
+
+ Vector   41  Occ=0.000000D+00  E= 1.018486D+00
+              MO Center= -2.3D-01,  4.7D-01, -3.7D-03, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.015206  11 H  s                46      0.904446  10 C  px        
+    49     -0.700429  11 H  s                18     -0.675661   2 C  pz        
+    32      0.644422   6 C  py               17     -0.613673   2 C  py        
+    16     -0.543805   2 C  px               20      0.496362   3 H  s         
+     6     -0.491504   1 C  s                52     -0.479452  12 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.059531D+00
+              MO Center= -5.1D-01, -4.3D-01,  1.6D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.128134   4 H  s                32      1.101654   6 C  py        
+    35      0.920520   7 H  s                37     -0.810087   8 H  s         
+    20     -0.755457   3 H  s                 8     -0.699162   1 C  py        
+    21     -0.631543   4 H  s                46     -0.612345  10 C  px        
+    50     -0.607330  11 H  s                19      0.541902   3 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.074880D+00
+              MO Center=  4.1D-01, -6.0D-01,  2.0D-03, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      1.113527   8 H  s                35     -0.913153   7 H  s         
+    20     -0.876065   3 H  s                32     -0.744540   6 C  py        
+    31     -0.699994   6 C  px               33      0.616522   6 C  pz        
+    19      0.602053   3 H  s                39      0.523164   9 H  s         
+    36     -0.503324   8 H  s                52     -0.482918  12 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.091445D+00
+              MO Center= -7.9D-01, -7.0D-01,  3.1D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.919203   5 H  s                24     -0.745940   5 H  s         
+    46      0.714132  10 C  px               32     -0.677531   6 C  py        
+    21     -0.585856   4 H  s                31     -0.540197   6 C  px        
+    17     -0.445574   2 C  py               22      0.440462   4 H  s         
+    37      0.427294   8 H  s                45      0.388707  10 C  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.128341D+00
+              MO Center= -7.8D-01,  2.0D-01, -5.9D-03, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.208767   2 C  py               47      0.965739  10 C  py        
+    24      0.929681   5 H  s                46      0.773018  10 C  px        
+    52     -0.747299  12 H  s                50     -0.700273  11 H  s         
+    49      0.691626  11 H  s                30      0.668847   6 C  s         
+     6     -0.612267   1 C  s                16     -0.614901   2 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.138576D+00
+              MO Center=  8.2D-01,  9.4D-02,  1.2D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.042387   6 C  px               35     -0.952413   7 H  s         
+    17     -0.922389   2 C  py               47     -0.893046  10 C  py        
+    52      0.819136  12 H  s                37     -0.780020   8 H  s         
+    51     -0.730849  12 H  s                32     -0.639585   6 C  py        
+    24      0.590563   5 H  s                33      0.515677   6 C  pz        
+
+ Vector   47  Occ=0.000000D+00  E= 1.178865D+00
+              MO Center=  2.1D-01,  3.1D-01, -5.6D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      3.011745   2 C  px               30     -1.811141   6 C  s         
+    31      1.117047   6 C  px               15      0.901381   2 C  s         
+     6      0.875611   1 C  s                46     -0.867607  10 C  px        
+    17     -0.798392   2 C  py               18      0.700372   2 C  pz        
+    12     -0.683801   2 C  px               45      0.680652  10 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.468992D+00
+              MO Center=  3.8D-01, -4.8D-01,  1.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.049350   2 C  px               17      1.735504   2 C  py        
+    30     -1.727785   6 C  s                45     -1.666889  10 C  s         
+    32     -1.433587   6 C  py               31     -0.851909   6 C  px        
+    26      0.840743   6 C  s                37      0.821405   8 H  s         
+     7      0.780209   1 C  px               11      0.738015   2 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.505336D+00
+              MO Center=  8.2D-01, -5.6D-01,  3.0D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.496402   2 C  py               30      2.401531   6 C  s         
+     6      1.549698   1 C  s                45     -1.438522  10 C  s         
+    18     -1.401251   2 C  pz               32     -1.382507   6 C  py        
+    26     -1.180913   6 C  s                31     -1.144638   6 C  px        
+    35     -1.035986   7 H  s                33      0.924486   6 C  pz        
+
+ Vector   50  Occ=0.000000D+00  E= 1.726488D+00
+              MO Center=  1.9D-01,  6.8D-01, -1.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      3.580666  10 C  s                15     -1.950424   2 C  s         
+     6      1.895765   1 C  s                41     -1.690977  10 C  s         
+    30     -0.994177   6 C  s                17     -0.837347   2 C  py        
+    16      0.747115   2 C  px                2     -0.739553   1 C  s         
+    52     -0.676364  12 H  s                48      0.622146  10 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.840945D+00
+              MO Center=  1.3D-01, -2.5D-01,  1.2D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      3.428274   2 C  s                30     -3.397307   6 C  s         
+     6      2.687466   1 C  s                45     -2.266318  10 C  s         
+    16      2.204967   2 C  px               11     -1.222198   2 C  s         
+     2     -1.140102   1 C  s                32     -1.133501   6 C  py        
+    26      1.011891   6 C  s                17      0.905379   2 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.076705D+00
+              MO Center= -4.3D-01, -2.9D-01, -7.7D-02, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.038843   1 C  s                15     -3.727045   2 C  s         
+    30      1.653265   6 C  s                 2     -1.455924   1 C  s         
+    11      1.364491   2 C  s                17      1.192381   2 C  py        
+    45     -1.070362  10 C  s                 7      0.858754   1 C  px        
+    41      0.783545  10 C  s                31     -0.652213   6 C  px        
 
 
  center of mass
  --------------
- x =   0.12830403 y =  -0.17592080 z =   0.07205002
+ x =   0.12830658 y =  -0.17592161 z =   0.07204643
 
  moments of inertia (a.u.)
  ------------------
-         194.569395589224         -18.553592199715         -10.651167772120
-         -18.553592199715         232.748510587210          57.948475127494
-         -10.651167772120          57.948475127494         350.275092116643
+         194.569458537833         -18.553615199337         -10.652307052715
+         -18.553615199337         232.748297583972          57.948594687074
+         -10.652307052715          57.948594687074         350.274217295582
 
      Multipole analysis of the density
      ---------------------------------
@@ -45578,72 +73922,18 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.256048     -1.741011     -1.741011      3.225975
-     1   0 1 0      0.045831      2.840068      2.840068     -5.634306
-     1   0 0 1     -0.027705     -0.924115     -0.924115      1.820525
+     1   1 0 0     -0.255928     -1.740984     -1.740984      3.226040
+     1   0 1 0      0.045710      2.840018      2.840018     -5.634327
+     1   0 0 1     -0.027678     -0.924056     -0.924056      1.820433
 
-     2   2 0 0    -19.485931    -72.814040    -72.814040    126.142150
-     2   1 1 0      0.633180     -5.952382     -5.952382     12.537944
-     2   1 0 1     -0.333802     -3.187270     -3.187270      6.040738
-     2   0 2 0    -19.639824    -60.904643    -60.904643    102.169462
-     2   0 1 1      0.251505     17.945808     17.945808    -35.640110
-     2   0 0 2    -21.207222    -24.730427    -24.730427     28.253632
+     2   2 0 0    -19.485530    -72.813656    -72.813656    126.141783
+     2   1 1 0      0.633032     -5.952461     -5.952461     12.537954
+     2   1 0 1     -0.333766     -3.187544     -3.187544      6.041321
+     2   0 2 0    -19.639633    -60.904451    -60.904451    102.169269
+     2   0 1 1      0.251581     17.945812     17.945812    -35.640043
+     2   0 0 2    -21.207143    -24.730455    -24.730455     28.253766
 
 
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.322551  -1.452755   0.328927   -0.001303   0.001719  -0.006746
-   2 C       0.244394  -0.188241   0.255266   -0.006413   0.016644  -0.038236
-   3 H      -2.865645  -2.189343  -1.531759   -0.001915  -0.001259   0.001339
-   4 H      -3.807391  -0.145824   0.917852    0.000612  -0.002112  -0.002192
-   5 H      -2.251246  -3.027014   1.639471    0.002701   0.005898  -0.003644
-   6 C       2.423148  -1.350515   0.770651   -0.001004  -0.001833  -0.025058
-   7 H       2.436102  -3.003934   1.921607   -0.004386   0.018687   0.003064
-   8 H       4.177042  -0.319165   0.512854   -0.002798   0.003122  -0.002363
-   9 H       0.639943   0.397400  -2.678421    0.026546  -0.087700   0.005126
-  10 C       0.317163   2.288648  -0.984523   -0.011317   0.025747   0.038102
-  11 H      -1.209664   3.606721  -0.338039   -0.001244   0.015928   0.030294
-  12 H       2.133907   3.264036  -0.844967    0.000521   0.005158   0.000314
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
- neb: finished bead                     7
- neb: final energy  -156.27035171659259     
- neb: running bead                     8
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
             General Information
             -------------------
           SCF calculation type: DFT
@@ -45658,9 +73948,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -45689,7 +73979,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -45701,312 +73991,698 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.322541  -1.452759   0.328916   -0.001302   0.001719  -0.006743
+   2 C       0.244403  -0.188256   0.255243   -0.006413   0.016640  -0.038237
+   3 H      -2.865655  -2.189342  -1.531769   -0.001915  -0.001259   0.001338
+   4 H      -3.807377  -0.145818   0.917856    0.000612  -0.002113  -0.002192
+   5 H      -2.251238  -3.027012   1.639463    0.002701   0.005899  -0.003644
+   6 C       2.423151  -1.350502   0.770674   -0.001005  -0.001832  -0.025056
+   7 H       2.436094  -3.003932   1.921597   -0.004387   0.018688   0.003065
+   8 H       4.177036  -0.319156   0.512862   -0.002798   0.003122  -0.002363
+   9 H       0.639926   0.397394  -2.678415    0.026546  -0.087697   0.005127
+  10 C       0.317155   2.288649  -0.984531   -0.011317   0.025749   0.038100
+  11 H      -1.209660   3.606723  -0.338001   -0.001243   0.015927   0.030292
+  12 H       2.133909   3.264024  -0.844977    0.000522   0.005158   0.000314
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ neb: finished bead                     7
+ neb: final energy  -156.27035042261940     
+ neb: running bead                     8
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    311.8
-   Time prior to 1st pass:    311.8
+   Time after variat. SCF:     54.4
+   Time prior to 1st pass:     54.4
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215554
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.936D+05 #integrals = 8.883D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1149533
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3349408889 -2.77D+02  5.86D-04  6.33D-04   312.4
- d= 0,ls=0.0,diis     2   -156.3350655684 -1.25D-04  1.86D-04  3.80D-05   312.7
- d= 0,ls=0.0,diis     3   -156.3350664976 -9.29D-07  8.39D-05  3.60D-05   313.0
- d= 0,ls=0.0,diis     4   -156.3350710072 -4.51D-06  9.57D-06  1.93D-07   313.3
- d= 0,ls=0.0,diis     5   -156.3350710289 -2.17D-08  4.65D-06  6.06D-08   313.6
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3350710359 -6.99D-09  1.68D-06  1.01D-08   313.9
- d= 0,ls=0.0,diis     7   -156.3350710373 -1.41D-09  3.27D-07  6.88D-11   314.2
+ d= 0,ls=0.0,diis     1   -156.3349404932 -2.77D+02  5.87D-04  6.33D-04    54.5
+ d= 0,ls=0.0,diis     2   -156.3350651830 -1.25D-04  1.85D-04  3.81D-05    54.5
+ d= 0,ls=0.0,diis     3   -156.3350661307 -9.48D-07  8.32D-05  3.60D-05    54.6
+ d= 0,ls=0.0,diis     4   -156.3350706274 -4.50D-06  8.81D-06  1.49D-07    54.6
+ d= 0,ls=0.0,diis     5   -156.3350706510 -2.37D-08  2.57D-06  9.14D-09    54.6
 
 
-         Total DFT energy =     -156.335071037286
-      One electron energy =     -447.547523929007
-           Coulomb energy =      195.044276424479
-    Exchange-Corr. energy =      -24.602622576353
- Nuclear repulsion energy =      120.770799043594
+         Total DFT energy =     -156.335070651013
+      One electron energy =     -447.547495260628
+           Coulomb energy =      195.044299489161
+    Exchange-Corr. energy =      -24.602627586723
+ Nuclear repulsion energy =      120.770752707178
 
- Numeric. integr. density =       31.999971062610
+ Numeric. integr. density =       31.999971058914
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009156D+01
+ Vector    1  Occ=2.000000D+00  E=-1.012669D+01
+              MO Center=  1.4D-01, -1.2D-01,  1.6D-01, r^2= 3.3D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985196   2 C  s                11      0.111055   2 C  s         
+    15     -0.098329   2 C  s                30      0.033442   6 C  s         
+     1     -0.031616   1 C  s                40     -0.027121  10 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011772D+01
+              MO Center=  1.7D-01,  1.1D+00, -5.8D-01, r^2= 8.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.981954  10 C  s                41      0.111858  10 C  s         
+    45     -0.091715  10 C  s                 1     -0.089845   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011468D+01
+              MO Center= -1.2D+00, -7.8D-01,  1.8D-01, r^2= 8.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.981738   1 C  s                 2      0.111894   1 C  s         
+     6     -0.093759   1 C  s                40      0.088299  10 C  s         
+    10      0.033521   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009154D+01
               MO Center=  1.3D+00, -7.0D-01,  5.0D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985370   6 C  s         
+    25      0.985371   6 C  s                26      0.106937   6 C  s         
+    30     -0.082470   6 C  s                15      0.025615   2 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.179823D-01
+ Vector    5  Occ=2.000000D+00  E=-8.179825D-01
               MO Center=  1.3D-01, -4.0D-02, -4.2D-03, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.350054   2 C  s                45      0.254688  10 C  s         
-     6      0.205275   1 C  s                30      0.175955   6 C  s         
-    11      0.168072   2 C  s                10     -0.164548   2 C  s         
+    15      0.350056   2 C  s                45      0.254695  10 C  s         
+     6      0.205279   1 C  s                30      0.175942   6 C  s         
+    11      0.168073   2 C  s                10     -0.164548   2 C  s         
+    40     -0.108266  10 C  s                26      0.106909   6 C  s         
+    41      0.106202  10 C  s                25     -0.096478   6 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.949812D-01
+ Vector    6  Occ=2.000000D+00  E=-6.949821D-01
               MO Center= -6.8D-01, -2.9D-01,  6.3D-03, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.548242   1 C  s                45     -0.337470  10 C  s         
-     1     -0.178751   1 C  s                 2      0.168843   1 C  s         
+     6      0.548229   1 C  s                45     -0.337509  10 C  s         
+     1     -0.178746   1 C  s                 2      0.168839   1 C  s         
+    12     -0.121043   2 C  px               40      0.110397  10 C  s         
+    23      0.107879   5 H  s                41     -0.103345  10 C  s         
+    21      0.102012   4 H  s                19      0.101460   3 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.758766D-01
-              MO Center=  6.1D-01, -4.7D-02,  1.1D-01, r^2= 2.5D+00
+ Vector    7  Occ=2.000000D+00  E=-6.758738D-01
+              MO Center=  6.1D-01, -4.8D-02,  1.1D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.416992   6 C  s                45     -0.384612  10 C  s         
-    26      0.173073   6 C  s                25     -0.165941   6 C  s         
+    30      0.416993   6 C  s                45     -0.384577  10 C  s         
+    26      0.173076   6 C  s                25     -0.165945   6 C  s         
+    12      0.142347   2 C  px                6     -0.126102   1 C  s         
+    40      0.126090  10 C  s                13     -0.125211   2 C  py        
+    41     -0.121436  10 C  s                34      0.103713   7 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.172551D-01
-              MO Center=  3.7D-01, -6.2D-02,  1.2D-01, r^2= 3.6D+00
+ Vector    8  Occ=2.000000D+00  E=-5.172538D-01
+              MO Center=  3.6D-01, -6.2D-02,  1.2D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.472952   2 C  s                30     -0.264970   6 C  s         
-    45     -0.240069  10 C  s                 6     -0.185678   1 C  s         
-    27     -0.171060   6 C  px               43     -0.171913  10 C  py        
-     3      0.153067   1 C  px        
+    15      0.472949   2 C  s                30     -0.264967   6 C  s         
+    45     -0.240069  10 C  s                 6     -0.185681   1 C  s         
+    43     -0.171925  10 C  py               27     -0.171040   6 C  px        
+     3      0.153069   1 C  px               10     -0.127275   2 C  s         
+    11      0.126275   2 C  s                36     -0.121523   8 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.620444D-01
+ Vector    9  Occ=2.000000D+00  E=-4.620445D-01
               MO Center=  1.6D-02,  2.5D-01, -1.6D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.205744  10 C  py               49      0.162712  11 H  s         
+    43      0.205741  10 C  py               49      0.162719  11 H  s         
+    14      0.145560   2 C  pz               47      0.140870  10 C  py        
+     5      0.131875   1 C  pz               50      0.122728  11 H  s         
+    27     -0.121486   6 C  px                3      0.120259   1 C  px        
+    19     -0.118325   3 H  s                38     -0.117951   9 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.459085D-01
+ Vector   10  Occ=2.000000D+00  E=-4.459076D-01
               MO Center=  2.6D-01, -2.0D-01,  1.8D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.201071   2 C  px                4      0.196808   1 C  py        
-    42     -0.195307  10 C  px               27      0.183520   6 C  px        
-    30      0.168584   6 C  s         
+    12     -0.201047   2 C  px                4      0.196820   1 C  py        
+    42     -0.195310  10 C  px               27      0.183535   6 C  px        
+    30      0.168606   6 C  s                16     -0.149006   2 C  px        
+    46     -0.142199  10 C  px               51     -0.141152  12 H  s         
+    23     -0.138966   5 H  s                 8      0.136887   1 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.366277D-01
+ Vector   11  Occ=2.000000D+00  E=-4.366263D-01
               MO Center=  6.7D-02, -2.5D-01,  6.3D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.215936   6 C  py               44      0.185513  10 C  pz        
+    28      0.215953   6 C  py               44      0.185506  10 C  pz        
+    21      0.146887   4 H  s                13      0.145704   2 C  py        
+    32      0.142649   6 C  py                3     -0.138403   1 C  px        
+     4      0.138302   1 C  py               34     -0.138353   7 H  s         
+    38     -0.137925   9 H  s                39     -0.134639   9 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.935206D-01
+ Vector   12  Occ=2.000000D+00  E=-3.935201D-01
               MO Center= -8.6D-01, -3.3D-01, -2.0D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.314007   1 C  pz                9      0.250302   1 C  pz        
-    19     -0.214908   3 H  s                20     -0.199270   3 H  s         
+     5      0.314001   1 C  pz                9      0.250300   1 C  pz        
+    19     -0.214907   3 H  s                20     -0.199270   3 H  s         
+    43     -0.138913  10 C  py               44     -0.129127  10 C  pz        
+    47     -0.124628  10 C  py               49     -0.121367  11 H  s         
+    38      0.120686   9 H  s                21      0.113382   4 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.719156D-01
+ Vector   13  Occ=2.000000D+00  E=-3.719144D-01
               MO Center= -2.7D-01, -5.0D-01,  3.1D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.212905   1 C  py               27     -0.211364   6 C  px        
-     3     -0.186074   1 C  px               23     -0.179786   5 H  s         
-     8      0.174296   1 C  py               21      0.167151   4 H  s         
-    22      0.164777   4 H  s                24     -0.164567   5 H  s         
-    36     -0.154731   8 H  s                37     -0.154356   8 H  s         
+     4      0.212917   1 C  py               27     -0.211355   6 C  px        
+     3     -0.186039   1 C  px               23     -0.179800   5 H  s         
+     8      0.174305   1 C  py               21      0.167137   4 H  s         
+    22      0.164763   4 H  s                24     -0.164581   5 H  s         
+    36     -0.154727   8 H  s                37     -0.154350   8 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.505475D-01
+ Vector   14  Occ=2.000000D+00  E=-3.505498D-01
               MO Center=  5.1D-02,  4.2D-01, -1.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.256214  10 C  px               12      0.245005   2 C  px        
-     3     -0.216767   1 C  px               52     -0.215847  12 H  s         
-    46     -0.209774  10 C  px               51     -0.196320  12 H  s         
-     7     -0.168952   1 C  px               27     -0.153997   6 C  px        
+    42     -0.256197  10 C  px               12      0.245021   2 C  px        
+     3     -0.216783   1 C  px               52     -0.215835  12 H  s         
+    46     -0.209760  10 C  px               51     -0.196309  12 H  s         
+     7     -0.168964   1 C  px               27     -0.154024   6 C  px        
+    16      0.149058   2 C  px               50      0.130707  11 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.254268D-01
+ Vector   15  Occ=2.000000D+00  E=-3.254274D-01
               MO Center=  3.0D-01,  1.2D-01, -5.1D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.285536   2 C  py               44      0.238874  10 C  pz        
-    17      0.209577   2 C  py               48      0.195084  10 C  pz        
-    43     -0.184894  10 C  py               35      0.169740   7 H  s         
+    13      0.285532   2 C  py               44      0.238870  10 C  pz        
+    17      0.209572   2 C  py               48      0.195083  10 C  pz        
+    43     -0.184892  10 C  py               35      0.169745   7 H  s         
+    29      0.148823   6 C  pz               34      0.148502   7 H  s         
+    39     -0.148765   9 H  s                28     -0.142391   6 C  py        
 
- Vector   16  Occ=2.000000D+00  E=-2.309881D-01
+ Vector   16  Occ=2.000000D+00  E=-2.309840D-01
               MO Center=  6.4D-01, -3.4D-01,  1.7D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.323631   6 C  pz               18      0.315767   2 C  pz        
-    29      0.294038   6 C  pz               14      0.290036   2 C  pz        
-    32      0.202784   6 C  py               28      0.191717   6 C  py        
-    39      0.160182   9 H  s         
+    33      0.323626   6 C  pz               18      0.315777   2 C  pz        
+    29      0.294031   6 C  pz               14      0.290042   2 C  pz        
+    32      0.202782   6 C  py               28      0.191713   6 C  py        
+    39      0.160185   9 H  s                44     -0.146148  10 C  pz        
+    48     -0.135305  10 C  pz               20      0.121696   3 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.822300D-02
+ Vector   17  Occ=0.000000D+00  E= 3.822490D-02
               MO Center=  4.8D-01, -4.1D-01,  1.9D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.595525   2 C  pz               33     -0.541122   6 C  pz        
-    20      0.417908   3 H  s                14      0.344449   2 C  pz        
-    39      0.325172   9 H  s                32     -0.317842   6 C  py        
-    29     -0.271794   6 C  pz               17      0.250469   2 C  py        
-    28     -0.169525   6 C  py                9      0.162195   1 C  pz        
+    18      0.595517   2 C  pz               33     -0.541129   6 C  pz        
+    20      0.417914   3 H  s                14      0.344445   2 C  pz        
+    39      0.325187   9 H  s                32     -0.317844   6 C  py        
+    29     -0.271796   6 C  pz               17      0.250462   2 C  py        
+    28     -0.169525   6 C  py                9      0.162200   1 C  pz        
 
- Vector   18  Occ=0.000000D+00  E= 1.014297D-01
+ Vector   18  Occ=0.000000D+00  E= 1.014268D-01
               MO Center= -2.4D-01,  5.5D-01, -6.5D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.260732  10 C  s                39     -0.999415   9 H  s         
-     6      0.831386   1 C  s                50     -0.737249  11 H  s         
-    22     -0.567695   4 H  s                20     -0.499160   3 H  s         
-    48     -0.471275  10 C  pz               30      0.415032   6 C  s         
-     7     -0.376066   1 C  px               52     -0.327106  12 H  s         
+    45      1.260733  10 C  s                39     -0.999470   9 H  s         
+     6      0.831314   1 C  s                50     -0.737236  11 H  s         
+    22     -0.567674   4 H  s                20     -0.499124   3 H  s         
+    48     -0.471318  10 C  pz               30      0.414975   6 C  s         
+     7     -0.376057   1 C  px               52     -0.327072  12 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.420211D-01
-              MO Center=  3.3D-01, -1.0D-02,  4.4D-02, r^2= 5.7D+00
+ Vector   19  Occ=0.000000D+00  E= 1.420215D-01
+              MO Center=  3.3D-01, -1.1D-02,  4.4D-02, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -0.986250   5 H  s                52     -0.956179  12 H  s         
-     6      0.945698   1 C  s                37     -0.675746   8 H  s         
-    46      0.666260  10 C  px               30      0.567161   6 C  s         
-    39      0.553104   9 H  s                31      0.478988   6 C  px        
-    35     -0.435314   7 H  s                 8     -0.374871   1 C  py        
+    24     -0.986289   5 H  s                52     -0.956204  12 H  s         
+     6      0.945825   1 C  s                37     -0.675711   8 H  s         
+    46      0.666232  10 C  px               30      0.567144   6 C  s         
+    39      0.553089   9 H  s                31      0.478971   6 C  px        
+    35     -0.435314   7 H  s                 8     -0.374867   1 C  py        
 
- Vector   20  Occ=0.000000D+00  E= 1.695798D-01
+ Vector   20  Occ=0.000000D+00  E= 1.695823D-01
               MO Center=  5.1D-01, -4.4D-01,  4.0D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.012105   7 H  s                37     -0.863587   8 H  s         
-    24      0.824861   5 H  s                32      0.655396   6 C  py        
-     8      0.618669   1 C  py               52     -0.586551  12 H  s         
-    50      0.518455  11 H  s                46      0.477239  10 C  px        
-    33     -0.418055   6 C  pz               48     -0.376490  10 C  pz        
+    35      1.012031   7 H  s                37     -0.863560   8 H  s         
+    24      0.824844   5 H  s                32      0.655347   6 C  py        
+     8      0.618608   1 C  py               52     -0.586654  12 H  s         
+    50      0.518593  11 H  s                46      0.477350  10 C  px        
+    33     -0.418031   6 C  pz               48     -0.376558  10 C  pz        
 
- Vector   21  Occ=0.000000D+00  E= 1.754739D-01
+ Vector   21  Occ=0.000000D+00  E= 1.754713D-01
               MO Center= -9.9D-01,  1.9D-01, -1.4D-01, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.431620   4 H  s                 6     -1.191666   1 C  s         
-    39     -0.905085   9 H  s                45      0.844340  10 C  s         
-     8     -0.605218   1 C  py               52     -0.594141  12 H  s         
-     7      0.543218   1 C  px               46      0.449889  10 C  px        
-    48     -0.446179  10 C  pz               20      0.409085   3 H  s         
+    22      1.431645   4 H  s                 6     -1.191645   1 C  s         
+    39     -0.905008   9 H  s                45      0.844223  10 C  s         
+     8     -0.605312   1 C  py               52     -0.594052  12 H  s         
+     7      0.543194   1 C  px               46      0.449861  10 C  px        
+    48     -0.446137  10 C  pz               20      0.409108   3 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.827036D-01
-              MO Center= -4.9D-01,  2.9D-02, -2.8D-01, r^2= 5.6D+00
+ Vector   22  Occ=0.000000D+00  E= 1.827037D-01
+              MO Center= -4.9D-01,  3.0D-02, -2.8D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.393488   1 C  s                20     -1.123356   3 H  s         
-    50      1.106754  11 H  s                45     -0.675263  10 C  s         
-    47     -0.666106  10 C  py               30     -0.612915   6 C  s         
-    24     -0.571562   5 H  s                37      0.552024   8 H  s         
-    48     -0.452754  10 C  pz                9     -0.430894   1 C  pz        
+     6      1.393434   1 C  s                20     -1.123338   3 H  s         
+    50      1.106845  11 H  s                45     -0.675463  10 C  s         
+    47     -0.666150  10 C  py               30     -0.612703   6 C  s         
+    24     -0.571544   5 H  s                37      0.551913   8 H  s         
+    48     -0.452785  10 C  pz                9     -0.430897   1 C  pz        
 
- Vector   23  Occ=0.000000D+00  E= 2.018234D-01
+ Vector   23  Occ=0.000000D+00  E= 2.018265D-01
               MO Center=  1.1D+00,  3.7D-02,  3.3D-01, r^2= 5.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.708728   6 C  s                45     -1.262392  10 C  s         
-    35     -1.038811   7 H  s                37     -1.026056   8 H  s         
-    52      0.916468  12 H  s                50      0.630509  11 H  s         
-     6     -0.462168   1 C  s                48     -0.418443  10 C  pz        
-    17      0.415932   2 C  py               16     -0.305164   2 C  px        
+    30      1.708809   6 C  s                45     -1.262427  10 C  s         
+    35     -1.038871   7 H  s                37     -1.026142   8 H  s         
+    52      0.916460  12 H  s                50      0.630403  11 H  s         
+     6     -0.462270   1 C  s                48     -0.418389  10 C  pz        
+    17      0.415906   2 C  py               16     -0.305181   2 C  px        
 
- Vector   24  Occ=0.000000D+00  E= 2.102809D-01
+ Vector   24  Occ=0.000000D+00  E= 2.102791D-01
               MO Center= -1.1D+00, -3.8D-01, -3.0D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.341153   3 H  s                 9      1.166786   1 C  pz        
-    22     -0.843978   4 H  s                50      0.677467  11 H  s         
-    24     -0.659150   5 H  s                39     -0.637511   9 H  s         
-    15      0.509942   2 C  s                45     -0.504770  10 C  s         
-    48     -0.487755  10 C  pz               18     -0.338154   2 C  pz        
+    20      1.341156   3 H  s                 9      1.166804   1 C  pz        
+    22     -0.844046   4 H  s                50      0.677413  11 H  s         
+    24     -0.659156   5 H  s                39     -0.637429   9 H  s         
+    15      0.509907   2 C  s                45     -0.504696  10 C  s         
+    48     -0.487677  10 C  pz               18     -0.338152   2 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.370129D-01
+ Vector   25  Occ=0.000000D+00  E= 2.370152D-01
               MO Center=  1.1D-01, -3.2D-01,  3.7D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.065577   5 H  s                35     -0.977632   7 H  s         
-    52     -0.843152  12 H  s                46      0.773005  10 C  px        
-    22     -0.724842   4 H  s                 8      0.690764   1 C  py        
-    50      0.688992  11 H  s                45      0.684882  10 C  s         
-    37      0.630977   8 H  s                 7     -0.569472   1 C  px        
+    24      1.065562   5 H  s                35     -0.977675   7 H  s         
+    52     -0.843139  12 H  s                46      0.772995  10 C  px        
+    22     -0.724810   4 H  s                 8      0.690732   1 C  py        
+    50      0.688981  11 H  s                45      0.684906  10 C  s         
+    37      0.630991   8 H  s                 7     -0.569488   1 C  px        
 
- Vector   26  Occ=0.000000D+00  E= 2.611566D-01
+ Vector   26  Occ=0.000000D+00  E= 2.611549D-01
               MO Center= -3.5D-01, -1.1D-01, -2.8D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.898599   2 C  s                 6     -1.160392   1 C  s         
-     7     -1.047559   1 C  px               45     -1.023154  10 C  s         
-    47      0.995716  10 C  py               30     -0.722650   6 C  s         
-    16     -0.684848   2 C  px                8     -0.594586   1 C  py        
-    31      0.383574   6 C  px               46      0.377811  10 C  px        
+    15      2.898580   2 C  s                 6     -1.160369   1 C  s         
+     7     -1.047549   1 C  px               45     -1.023135  10 C  s         
+    47      0.995726  10 C  py               30     -0.722690   6 C  s         
+    16     -0.684845   2 C  px                8     -0.594593   1 C  py        
+    31      0.383529   6 C  px               46      0.377821  10 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.436002D-01
+ Vector   27  Occ=0.000000D+00  E= 3.436010D-01
               MO Center=  3.6D-01, -3.4D-02,  3.4D-02, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.768208   2 C  py               16      1.433359   2 C  px        
-    45     -1.425634  10 C  s                32     -1.288444   6 C  py        
-    47      1.255798  10 C  py                7      1.209847   1 C  px        
-    37      1.177675   8 H  s                 6      1.126628   1 C  s         
-    35     -1.074796   7 H  s                18     -0.717235   2 C  pz        
+    17      1.768206   2 C  py               16      1.433343   2 C  px        
+    45     -1.425585  10 C  s                32     -1.288458   6 C  py        
+    47      1.255785  10 C  py                7      1.209859   1 C  px        
+    37      1.177705   8 H  s                 6      1.126637   1 C  s         
+    35     -1.074835   7 H  s                18     -0.717220   2 C  pz        
 
- Vector   28  Occ=0.000000D+00  E= 4.262256D-01
+ Vector   28  Occ=0.000000D+00  E= 4.262297D-01
               MO Center=  1.1D+00, -5.8D-01,  4.0D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.960988   6 C  s                16     -2.609773   2 C  px        
-    31     -2.476563   6 C  px               15     -2.330402   2 C  s         
-    17      1.411503   2 C  py               32      1.179066   6 C  py        
-    18     -0.909901   2 C  pz                8     -0.851479   1 C  py        
-    46      0.804822  10 C  px               33     -0.719398   6 C  pz        
+    30      2.960971   6 C  s                16     -2.609761   2 C  px        
+    31     -2.476546   6 C  px               15     -2.330406   2 C  s         
+    17      1.411489   2 C  py               32      1.179071   6 C  py        
+    18     -0.909892   2 C  pz                8     -0.851478   1 C  py        
+    46      0.804825  10 C  px               33     -0.719415   6 C  pz        
 
- Vector   29  Occ=0.000000D+00  E= 6.492385D-01
+ Vector   29  Occ=0.000000D+00  E= 6.492370D-01
               MO Center= -5.0D-01,  1.4D-01, -1.8D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.583912   1 C  py               46     -0.519823  10 C  px        
-    47     -0.487471  10 C  py                4     -0.464509   1 C  py        
-    42      0.449196  10 C  px                9     -0.385574   1 C  pz        
-    15     -0.366752   2 C  s                23      0.362984   5 H  s         
-    51      0.334154  12 H  s                43      0.298656  10 C  py        
+     8      0.583926   1 C  py               46     -0.519863  10 C  px        
+    47     -0.487458  10 C  py                4     -0.464515   1 C  py        
+    42      0.449207  10 C  px                9     -0.385575   1 C  pz        
+    15     -0.366762   2 C  s                23      0.362981   5 H  s         
+    51      0.334161  12 H  s                43      0.298654  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.818842D-01
+              MO Center= -4.4D-01, -6.2D-01,  1.4D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.029118   1 C  px               16      0.722797   2 C  px        
+     3     -0.708761   1 C  px               32     -0.453801   6 C  py        
+    46     -0.450462  10 C  px               15     -0.430998   2 C  s         
+     6      0.415809   1 C  s                31     -0.399879   6 C  px        
+    27      0.366472   6 C  px               30     -0.288389   6 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.242202D-01
+              MO Center= -1.1D-02, -5.7D-01,  3.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.636494   1 C  pz                8      0.574069   1 C  py        
+    29     -0.494394   6 C  pz               33      0.495125   6 C  pz        
+    14     -0.479302   2 C  pz                5     -0.373079   1 C  pz        
+    19      0.365560   3 H  s                28     -0.341693   6 C  py        
+     7      0.334356   1 C  px                4     -0.319667   1 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.254773D-01
+              MO Center=  3.5D-01,  6.7D-01, -3.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.039142  10 C  py               16     -0.708077   2 C  px        
+    43     -0.605013  10 C  py               17      0.573268   2 C  py        
+    44      0.532613  10 C  pz               30      0.523595   6 C  s         
+    48     -0.522530  10 C  pz               15      0.493208   2 C  s         
+    45     -0.433408  10 C  s                18     -0.390343   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.699619D-01
+              MO Center=  2.9D-01,  3.0D-01, -2.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.869324  10 C  py               48     -0.851041  10 C  pz        
+    18      0.831984   2 C  pz               33     -0.659735   6 C  pz        
+    44      0.618729  10 C  pz                8      0.498084   1 C  py        
+    29      0.498876   6 C  pz               17     -0.485760   2 C  py        
+    45      0.483077  10 C  s                38     -0.430191   9 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.017847D-01
+              MO Center=  1.9D-01, -1.8D-01,  1.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.933709   2 C  px               30     -0.880218   6 C  s         
+     9     -0.795932   1 C  pz               17     -0.624548   2 C  py        
+    32      0.586352   6 C  py               28     -0.543928   6 C  py        
+    18      0.479020   2 C  pz               45      0.466452  10 C  s         
+    46     -0.432880  10 C  px                7     -0.408322   1 C  px        
+
+ Vector   35  Occ=0.000000D+00  E= 8.369755D-01
+              MO Center=  3.3D-01,  4.6D-01,  7.0D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.832077   2 C  py               13     -0.655270   2 C  py        
+    47      0.653510  10 C  py                9     -0.610137   1 C  pz        
+    16      0.472971   2 C  px               33     -0.469020   6 C  pz        
+    18      0.451121   2 C  pz               51     -0.434909  12 H  s         
+    49     -0.400379  11 H  s                39      0.372219   9 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.586970D-01
+              MO Center=  1.1D+00, -7.0D-01,  6.1D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -0.701788   7 H  s                18      0.648786   2 C  pz        
+    36     -0.606154   8 H  s                47     -0.560504  10 C  py        
+    31      0.489060   6 C  px               17     -0.450923   2 C  py        
+    14     -0.392997   2 C  pz               13      0.319575   2 C  py        
+    30      0.317401   6 C  s                 9     -0.315281   1 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.691552D-01
+              MO Center= -2.5D-01, -3.3D-01,  2.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.983751   2 C  pz                7     -0.762505   1 C  px        
+    16     -0.587114   2 C  px               12      0.548073   2 C  px        
+     8     -0.529477   1 C  py               14     -0.504521   2 C  pz        
+    17     -0.494363   2 C  py                9     -0.450544   1 C  pz        
+    48      0.437468  10 C  pz               33     -0.407856   6 C  pz        
+
+ Vector   38  Occ=0.000000D+00  E= 9.276906D-01
+              MO Center= -2.7D-01,  1.2D-03, -1.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17     -1.319159   2 C  py                8      1.253462   1 C  py        
+    16      1.072375   2 C  px               48      1.010523  10 C  pz        
+    30     -0.974047   6 C  s                47      0.755012  10 C  py        
+    22     -0.731153   4 H  s                46     -0.727916  10 C  px        
+    50     -0.728214  11 H  s                 7     -0.714480   1 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 9.832474D-01
+              MO Center=  2.4D-01,  2.9D-01, -1.7D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.446307  10 C  px               17     -1.027719   2 C  py        
+    52     -1.020250  12 H  s                16     -1.011366   2 C  px        
+     9     -0.874095   1 C  pz                6     -0.840509   1 C  s         
+    37     -0.769302   8 H  s                42     -0.698091  10 C  px        
+    45      0.683806  10 C  s                32      0.674505   6 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.885679D-01
+              MO Center= -4.6D-01, -1.0D-01, -3.6D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.955141   2 C  px               30     -0.810887   6 C  s         
+     9     -0.799432   1 C  pz               20     -0.744043   3 H  s         
+    18      0.730268   2 C  pz               32     -0.674931   6 C  py        
+    50     -0.593466  11 H  s                46     -0.574092  10 C  px        
+    38      0.568839   9 H  s                19      0.530368   3 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.028257D+00
+              MO Center= -4.4D-01,  2.8D-01, -2.1D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50     -0.670903  11 H  s                49      0.651435  11 H  s         
+    39      0.635410   9 H  s                18      0.625225   2 C  pz        
+    24     -0.564658   5 H  s                20      0.542444   3 H  s         
+     8     -0.467514   1 C  py               21      0.444165   4 H  s         
+    38     -0.425618   9 H  s                 5     -0.407253   1 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.059920D+00
+              MO Center=  2.0D-01, -3.7D-01,  3.2D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.216625   6 C  py               37     -1.115023   8 H  s         
+    35      1.095299   7 H  s                22      0.959957   4 H  s         
+    31      0.771879   6 C  px               46     -0.743143  10 C  px        
+     8     -0.695502   1 C  py               50     -0.677192  11 H  s         
+    28     -0.601989   6 C  py               52      0.519916  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.080021D+00
+              MO Center= -6.6D-02, -1.8D-01, -4.9D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.961731   3 H  s                39     -0.912271   9 H  s         
+    19     -0.671089   3 H  s                16     -0.601882   2 C  px        
+    37     -0.590303   8 H  s                51     -0.588235  12 H  s         
+    35      0.583859   7 H  s                38      0.560342   9 H  s         
+     6     -0.529566   1 C  s                52      0.495910  12 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.088461D+00
+              MO Center= -7.5D-01, -4.8D-01,  3.1D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.833346   5 H  s                46      0.663792  10 C  px        
+    31     -0.651431   6 C  px               21     -0.646129   4 H  s         
+    24     -0.640752   5 H  s                32     -0.639930   6 C  py        
+    22      0.617333   4 H  s                37      0.556878   8 H  s         
+    49      0.416427  11 H  s                27      0.367952   6 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.124423D+00
+              MO Center= -8.9D-01, -2.5D-01,  1.8D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.150421   5 H  s                17      0.869327   2 C  py        
+    16     -0.836162   2 C  px               30      0.818620   6 C  s         
+     6     -0.751580   1 C  s                46      0.722512  10 C  px        
+    23     -0.681853   5 H  s                49      0.683652  11 H  s         
+     9     -0.613406   1 C  pz               47      0.614174  10 C  py        
+
+ Vector   46  Occ=0.000000D+00  E= 1.144361D+00
+              MO Center=  1.0D+00,  9.8D-02,  1.0D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.211752   6 C  px               17     -1.101748   2 C  py        
+    47     -1.031157  10 C  py               16      1.008054   2 C  px        
+    35     -0.995309   7 H  s                52      0.921773  12 H  s         
+    37     -0.841763   8 H  s                32     -0.738041   6 C  py        
+    18      0.664466   2 C  pz               51     -0.619675  12 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.177494D+00
+              MO Center= -1.7D-02,  3.0D-01, -2.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.581589   2 C  px               30     -1.631676   6 C  s         
+    31      0.955224   6 C  px               45      0.850006  10 C  s         
+    15      0.748101   2 C  s                 8      0.710901   1 C  py        
+    17     -0.690063   2 C  py               18      0.669940   2 C  pz        
+    12     -0.594831   2 C  px               51      0.554947  12 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.449909D+00
+              MO Center=  4.9D-01, -4.2D-01,  2.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.462249   6 C  s                26     -1.278317   6 C  s         
+    16     -1.215399   2 C  px               11     -0.899789   2 C  s         
+    15      0.789822   2 C  s                37     -0.722529   8 H  s         
+    45      0.666940  10 C  s                 2     -0.619387   1 C  s         
+     7     -0.557359   1 C  px               35     -0.537291   7 H  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.491709D+00
+              MO Center=  7.5D-01, -4.8D-01,  3.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.092826   2 C  py               32     -2.172723   6 C  py        
+    45     -1.949106  10 C  s                16      1.931295   2 C  px        
+     6      1.460682   1 C  s                31     -1.417523   6 C  px        
+    18     -1.396000   2 C  pz               33      1.088548   6 C  pz        
+    35     -0.899602   7 H  s                36      0.712758   8 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.772359D+00
+              MO Center=  2.0D-01, -1.5D-01,  4.5D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30     -2.826591   6 C  s                 6      2.809900   1 C  s         
+    45      2.026056  10 C  s                16      1.679994   2 C  px        
+     2     -1.197733   1 C  s                41     -1.119075  10 C  s         
+    26      1.088958   6 C  s                32     -0.851489   6 C  py        
+    31      0.573236   6 C  px               24     -0.499894   5 H  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.846690D+00
+              MO Center=  3.8D-01,  2.4D-01,  5.2D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.023546   2 C  s                45     -3.291734  10 C  s         
+    30     -2.975552   6 C  s                11     -1.637938   2 C  s         
+    16      1.204437   2 C  px               41      1.163756  10 C  s         
+    26      0.705821   6 C  s                31      0.708678   6 C  px        
+    48     -0.709197  10 C  pz               47      0.662581  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.052051D+00
+              MO Center= -6.2D-01, -1.4D-01, -9.0D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.443211   1 C  s                45     -2.750443  10 C  s         
+    15     -1.989363   2 C  s                17      1.827227   2 C  py        
+     2     -1.609414   1 C  s                16      1.273021   2 C  px        
+    41      1.206351  10 C  s                30      0.873829   6 C  s         
+     7      0.867399   1 C  px               11      0.751801   2 C  s         
 
 
  center of mass
  --------------
- x =   0.14382445 y =  -0.20935454 z =   0.09300051
+ x =   0.14382764 y =  -0.20935268 z =   0.09300232
 
  moments of inertia (a.u.)
  ------------------
-         199.090847739245         -21.082646028137         -15.766424650131
-         -21.082646028137         239.711549071201          66.041982490976
-         -15.766424650131          66.041982490976         342.900148593598
+         199.091551027011         -21.082309753704         -15.766839659513
+         -21.082309753704         239.710982194478          66.041930638634
+         -15.766839659513          66.041930638634         342.900607385099
 
      Multipole analysis of the density
      ---------------------------------
@@ -46015,72 +74691,18 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.183922     -1.902842     -1.902842      3.621763
-     1   0 1 0      0.040175      3.263540      3.263540     -6.486904
-     1   0 0 1     -0.068759     -1.211773     -1.211773      2.354786
+     1   1 0 0     -0.183822     -1.902833     -1.902833      3.621845
+     1   0 1 0      0.040117      3.263487      3.263487     -6.486857
+     1   0 0 1     -0.068734     -1.211783     -1.211783      2.354832
 
-     2   2 0 0    -19.269291    -71.961901    -71.961901    124.654512
-     2   1 1 0      0.500606     -6.680642     -6.680642     13.861889
-     2   1 0 1     -0.164009     -4.763301     -4.763301      9.362594
-     2   0 2 0    -19.515949    -59.830225    -59.830225    100.144500
-     2   0 1 1     -0.073567     20.601773     20.601773    -41.277112
-     2   0 0 2    -20.810653    -27.485529    -27.485529     34.160404
+     2   2 0 0    -19.269123    -71.961702    -71.961702    124.654281
+     2   1 1 0      0.500504     -6.680608     -6.680608     13.861719
+     2   1 0 1     -0.163921     -4.763399     -4.763399      9.362878
+     2   0 2 0    -19.515878    -59.830387    -59.830387    100.144896
+     2   0 1 1     -0.073593     20.601746     20.601746    -41.277085
+     2   0 0 2    -20.810696    -27.485542    -27.485542     34.160388
 
 
- Parallel integral file used      21 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.292748  -1.497861   0.346515   -0.000623   0.001078  -0.006169
-   2 C       0.266917  -0.230270   0.299845   -0.002954   0.006651  -0.022142
-   3 H      -2.879741  -2.142523  -1.541068   -0.003259  -0.001901   0.000459
-   4 H      -3.754232  -0.202475   1.017765    0.001569  -0.001424  -0.002147
-   5 H      -2.220324  -3.133792   1.582609    0.002806   0.005471  -0.003210
-   6 C       2.419670  -1.331240   0.947114   -0.002186  -0.000797  -0.018399
-   7 H       2.415475  -3.032088   2.041786   -0.004617   0.014469   0.001303
-   8 H       4.192273  -0.334564   0.694404   -0.002384   0.002216  -0.002161
-   9 H       0.362768   0.903862  -2.882328    0.018088  -0.057458   0.010001
-  10 C       0.347474   2.185989  -1.116300   -0.006941   0.014250   0.016218
-  11 H      -1.116768   3.540461  -0.430437    0.000451   0.012842   0.026109
-  12 H       2.174439   3.154515  -0.990987    0.000050   0.004602   0.000139
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
- neb: finished bead                     8
- neb: final energy  -156.33507103728635     
- neb: running bead                     9
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
             General Information
             -------------------
           SCF calculation type: DFT
@@ -46095,9 +74717,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -46126,7 +74748,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -46138,333 +74760,11 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    314.9
-   Time prior to 1st pass:    314.9
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215554
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.925D+05 #integrals = 8.859D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1149533
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3646914828 -2.77D+02  2.86D-04  1.44D-04   315.7
- d= 0,ls=0.0,diis     2   -156.3647181118 -2.66D-05  6.16D-05  3.38D-06   316.0
- d= 0,ls=0.0,diis     3   -156.3647182395 -1.28D-07  2.66D-05  3.53D-06   316.3
- d= 0,ls=0.0,diis     4   -156.3647186732 -4.34D-07  6.36D-06  4.98D-08   316.5
- d= 0,ls=0.0,diis     5   -156.3647186754 -2.25D-09  2.78D-06  4.01D-08   316.8
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3647186808 -5.38D-09  3.99D-07  1.89D-10   317.1
- d= 0,ls=0.0,diis     7   -156.3647186808 -3.43D-11  9.83D-08  6.14D-12   317.4
-
-
-         Total DFT energy =     -156.364718680835
-      One electron energy =     -446.342604246439
-           Coulomb energy =      194.451098797523
-    Exchange-Corr. energy =      -24.609819586287
- Nuclear repulsion energy =      120.136606354368
-
- Numeric. integr. density =       31.999999460264
-
-     Total iterative time =      2.5s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009680D+01
-              MO Center=  1.3D+00, -7.0D-01,  5.9D-01, r^2= 3.0D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985226   6 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.090602D-01
-              MO Center=  1.2D-01, -9.3D-02,  3.3D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.333174   2 C  s                45      0.251620  10 C  s         
-     6      0.224098   1 C  s                30      0.192365   6 C  s         
-    11      0.170936   2 C  s                10     -0.162885   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.921567D-01
-              MO Center= -5.8D-01, -1.1D-01, -1.0D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.513561   1 C  s                45     -0.405916  10 C  s         
-     1     -0.167377   1 C  s                 2      0.158004   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.783284D-01
-              MO Center=  5.2D-01, -1.4D-01,  1.4D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.415790   6 C  s                45     -0.347967  10 C  s         
-     6     -0.209981   1 C  s                26      0.174071   6 C  s         
-    25     -0.165696   6 C  s                12      0.152644   2 C  px        
-
- Vector    8  Occ=2.000000D+00  E=-5.175823D-01
-              MO Center=  4.3D-01, -2.4D-01,  2.1D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.470907   2 C  s                30     -0.274178   6 C  s         
-    45     -0.207885  10 C  s                 6     -0.185829   1 C  s         
-    27     -0.179704   6 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.516700D-01
-              MO Center=  3.2D-01, -1.5D-01,  1.7D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.193324   6 C  py               43     -0.170303  10 C  py        
-
- Vector   10  Occ=2.000000D+00  E=-4.452012D-01
-              MO Center=  2.7D-01, -1.5D-01,  9.9D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.193755   2 C  px               42      0.185488  10 C  px        
-    27     -0.173087   6 C  px                4     -0.167174   1 C  py        
-
- Vector   11  Occ=2.000000D+00  E=-4.394084D-01
-              MO Center= -2.8D-01,  2.1D-01, -2.6D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.240622  10 C  pz               38     -0.170152   9 H  s         
-    48      0.168969  10 C  pz                4      0.164406   1 C  py        
-
- Vector   12  Occ=2.000000D+00  E=-3.907440D-01
-              MO Center= -9.0D-01, -1.2D-01, -2.7D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.292395   1 C  pz                9      0.232979   1 C  pz        
-    19     -0.201225   3 H  s                20     -0.185606   3 H  s         
-    44     -0.169587  10 C  pz               21      0.150740   4 H  s         
-
- Vector   13  Occ=2.000000D+00  E=-3.701357D-01
-              MO Center= -3.4D-01, -5.7D-01,  2.9D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.215391   1 C  py               23     -0.198730   5 H  s         
-    27     -0.195985   6 C  px               24     -0.185882   5 H  s         
-     8      0.175904   1 C  py                3     -0.169584   1 C  px        
-
- Vector   14  Occ=2.000000D+00  E=-3.555697D-01
-              MO Center=  1.7D-01,  5.4D-01, -2.7D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.273347  10 C  px               12     -0.240137   2 C  px        
-    46      0.228017  10 C  px               52      0.195957  12 H  s         
-     3      0.193141   1 C  px               51      0.191227  12 H  s         
-    27      0.159333   6 C  px        
-
- Vector   15  Occ=2.000000D+00  E=-3.324598D-01
-              MO Center=  3.4D-01, -1.6D-01,  1.2D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.264753   2 C  py               43     -0.213608  10 C  py        
-    44      0.191015  10 C  pz               17      0.186037   2 C  py        
-    35      0.174533   7 H  s                47     -0.161493  10 C  py        
-    28     -0.159443   6 C  py               34      0.156813   7 H  s         
-     3     -0.152784   1 C  px                4     -0.151702   1 C  py        
-
- Vector   16  Occ=2.000000D+00  E=-2.397052D-01
-              MO Center=  6.1D-01, -3.8D-01,  2.7D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.323132   6 C  pz               29      0.296655   6 C  pz        
-    18      0.289038   2 C  pz               14      0.280070   2 C  pz        
-    32      0.194388   6 C  py               28      0.183909   6 C  py        
-
- Vector   17  Occ=0.000000D+00  E= 3.917438D-02
-              MO Center=  5.1D-01, -3.8D-01,  2.5D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.554988   2 C  pz               33     -0.543007   6 C  pz        
-    20      0.346914   3 H  s                32     -0.334172   6 C  py        
-    14      0.331560   2 C  pz               17      0.286267   2 C  py        
-    29     -0.284617   6 C  pz               39      0.273734   9 H  s         
-    22     -0.214741   4 H  s                50     -0.208811  11 H  s         
-
- Vector   18  Occ=0.000000D+00  E= 1.168611D-01
-              MO Center= -2.7D-01,  1.4D-01, -2.5D-01, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.256611  10 C  s                 6      1.202269   1 C  s         
-    39     -0.735797   9 H  s                50     -0.664068  11 H  s         
-    22     -0.660678   4 H  s                20     -0.642135   3 H  s         
-    30      0.608549   6 C  s                52     -0.596214  12 H  s         
-    24     -0.583889   5 H  s                37     -0.497614   8 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.522197D-01
-              MO Center=  8.0D-02,  1.8D-01, -1.2D-01, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.884554  12 H  s                24      0.857583   5 H  s         
-    46     -0.795818  10 C  px               39     -0.690459   9 H  s         
-    50     -0.641381  11 H  s                37      0.556899   8 H  s         
-     8      0.469072   1 C  py               30     -0.443590   6 C  s         
-    22     -0.437055   4 H  s                31     -0.432772   6 C  px        
-
- Vector   20  Occ=0.000000D+00  E= 1.690929D-01
-              MO Center=  5.1D-01, -5.4D-01,  4.6D-01, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.013324   7 H  s                37     -0.923228   8 H  s         
-    24      0.735433   5 H  s                32      0.670833   6 C  py        
-     8      0.647428   1 C  py               52     -0.495495  12 H  s         
-    22     -0.438622   4 H  s                50      0.396291  11 H  s         
-    31      0.393610   6 C  px               46      0.389385  10 C  px        
-
- Vector   21  Occ=0.000000D+00  E= 1.823184D-01
-              MO Center= -7.9D-01,  9.2D-02, -2.8D-01, r^2= 5.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.797023   1 C  s                45     -1.453224  10 C  s         
-    22     -1.017573   4 H  s                20     -0.847539   3 H  s         
-    39      0.780942   9 H  s                52      0.731398  12 H  s         
-    24     -0.619870   5 H  s                50      0.573555  11 H  s         
-     7     -0.385086   1 C  px               48      0.257462  10 C  pz        
-
- Vector   22  Occ=0.000000D+00  E= 1.900294D-01
-              MO Center= -2.6D-01,  1.2D-01, -3.3D-01, r^2= 5.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50     -0.932557  11 H  s                39      0.920493   9 H  s         
-    30      0.832576   6 C  s                20      0.763055   3 H  s         
-    48      0.708361  10 C  pz               22     -0.663743   4 H  s         
-    47      0.605050  10 C  py               37     -0.566488   8 H  s         
-     8      0.539893   1 C  py                9      0.507131   1 C  pz        
-
- Vector   23  Occ=0.000000D+00  E= 1.993531D-01
-              MO Center=  7.2D-01, -1.8D-01,  4.0D-01, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.647507   6 C  s                35     -0.988265   7 H  s         
-    45     -0.977809  10 C  s                37     -0.948463   8 H  s         
-    52      0.754331  12 H  s                50      0.584634  11 H  s         
-     6     -0.576130   1 C  s                22      0.543773   4 H  s         
-     9     -0.481291   1 C  pz               24      0.471288   5 H  s         
-
- Vector   24  Occ=0.000000D+00  E= 2.088668D-01
-              MO Center= -9.4D-01,  6.0D-02, -5.0D-01, r^2= 4.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.205389   3 H  s                 9      0.969775   1 C  pz        
-    39     -0.932200   9 H  s                50      0.888126  11 H  s         
-    22     -0.868558   4 H  s                48     -0.736361  10 C  pz        
-    47     -0.440618  10 C  py               15      0.361128   2 C  s         
-    45     -0.313411  10 C  s                 8      0.296320   1 C  py        
-
- Vector   25  Occ=0.000000D+00  E= 2.355437D-01
-              MO Center=  1.7D-01, -2.7D-01,  3.0D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.104795   5 H  s                52     -0.971066  12 H  s         
-    35     -0.858763   7 H  s                46      0.803823  10 C  px        
-     8      0.675791   1 C  py               37      0.670645   8 H  s         
-    45      0.628856  10 C  s                22     -0.617396   4 H  s         
-    50      0.599416  11 H  s                 7     -0.507596   1 C  px        
-
- Vector   26  Occ=0.000000D+00  E= 2.572164D-01
-              MO Center= -2.6D-01, -4.0D-02, -9.8D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.884676   2 C  s                45     -1.103826  10 C  s         
-     6     -1.083134   1 C  s                47      1.006492  10 C  py        
-     7     -0.988853   1 C  px               30     -0.745697   6 C  s         
-    16     -0.611873   2 C  px                8     -0.571703   1 C  py        
-    39      0.363888   9 H  s                46      0.358672  10 C  px        
-
- Vector   27  Occ=0.000000D+00  E= 3.450750D-01
-              MO Center=  3.0D-01, -1.1D-01,  8.7D-02, r^2= 4.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.797610   2 C  py               16      1.386548   2 C  px        
-    45     -1.287573  10 C  s                 7      1.271432   1 C  px        
-    32     -1.233493   6 C  py               47      1.166109  10 C  py        
-     6      1.146477   1 C  s                37      1.152199   8 H  s         
-    35     -1.107509   7 H  s                18     -0.754803   2 C  pz        
-
- Vector   28  Occ=0.000000D+00  E= 4.352432D-01
-              MO Center=  1.1D+00, -5.9D-01,  4.8D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.931662   6 C  s                16     -2.581803   2 C  px        
-    31     -2.456026   6 C  px               15     -2.339171   2 C  s         
-    17      1.324018   2 C  py               32      1.154358   6 C  py        
-    18     -1.144904   2 C  pz               33     -0.990856   6 C  pz        
-     8     -0.851339   1 C  py               46      0.820306  10 C  px        
-
- Vector   29  Occ=0.000000D+00  E= 6.492702D-01
-              MO Center= -4.4D-01,  1.2D-01, -1.9D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    46     -0.591105  10 C  px                8      0.587399   1 C  py        
-    42      0.469449  10 C  px                4     -0.462300   1 C  py        
-    47     -0.380441  10 C  py                9     -0.369669   1 C  pz        
-    23      0.361741   5 H  s                51      0.354780  12 H  s         
-    15     -0.345178   2 C  s                27     -0.281029   6 C  px        
-
-
- center of mass
- --------------
- x =   0.16048754 y =  -0.23510939 z =   0.10018102
-
- moments of inertia (a.u.)
- ------------------
-         207.922403319560         -23.344715015371         -21.409468806546
-         -23.344715015371         245.976254365744          73.136235847150
-         -21.409468806546          73.136235847150         339.887297297808
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.163443     -2.105067     -2.105067      4.046691
-     1   0 1 0      0.052797      3.598240      3.598240     -7.143682
-     1   0 0 1     -0.089463     -1.313680     -1.313680      2.537898
-
-     2   2 0 0    -19.175746    -71.121822    -71.121822    123.067898
-     2   1 1 0      0.435170     -7.249735     -7.249735     14.934639
-     2   1 0 1      0.029811     -6.506291     -6.506291     13.042393
-     2   0 2 0    -19.492158    -60.118662    -60.118662    100.745166
-     2   0 1 1     -0.450880     22.945149     22.945149    -46.341179
-     2   0 0 2    -20.480262    -30.292103    -30.292103     40.103943
-
-
- Parallel integral file used      22 records with       0 large values
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -46485,48 +74785,842 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.258240  -1.552298   0.349112   -0.000258   0.000428  -0.003079
-   2 C       0.301364  -0.280022   0.249667   -0.001710   0.002785  -0.008862
-   3 H      -2.910199  -2.092954  -1.548787   -0.001972  -0.001171   0.000244
-   4 H      -3.681533  -0.272977   1.136118    0.001192  -0.000815  -0.001293
-   5 H      -2.174432  -3.251788   1.508963    0.001258   0.002791  -0.001643
-   6 C       2.413276  -1.316170   1.117929   -0.001441  -0.000133  -0.009442
-   7 H       2.378758  -3.047775   2.188047   -0.002719   0.007470   0.000225
-   8 H       4.210005  -0.352145   0.916725   -0.001649   0.001080  -0.001391
-   9 H       0.056538   1.348310  -3.103440    0.009221  -0.024981   0.007638
-  10 C       0.369898   2.143751  -1.202912   -0.003001   0.005754   0.005680
-  11 H      -1.021773   3.512754  -0.472366    0.001905   0.005082   0.012640
-  12 H       2.231540   3.041327  -1.170137   -0.000825   0.001710  -0.000717
+   1 C      -2.292739  -1.497861   0.346514   -0.000620   0.001080  -0.006164
+   2 C       0.266922  -0.230271   0.299839   -0.002960   0.006654  -0.022144
+   3 H      -2.879748  -2.142524  -1.541074   -0.003260  -0.001902   0.000456
+   4 H      -3.754224  -0.202477   1.017766    0.001570  -0.001425  -0.002148
+   5 H      -2.220317  -3.133795   1.582602    0.002806   0.005471  -0.003211
+   6 C       2.419674  -1.331245   0.947119   -0.002184  -0.000800  -0.018398
+   7 H       2.415469  -3.032087   2.041789   -0.004617   0.014469   0.001304
+   8 H       4.192270  -0.334560   0.694419   -0.002383   0.002217  -0.002161
+   9 H       0.362751   0.903861  -2.882339    0.018088  -0.057459   0.009997
+  10 C       0.347472   2.186002  -1.116289   -0.006941   0.014258   0.016226
+  11 H      -1.116768   3.540461  -0.430429    0.000453   0.012839   0.026106
+  12 H       2.174440   3.154508  -0.990998    0.000049   0.004600   0.000138
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ neb: finished bead                     8
+ neb: final energy  -156.33507065101307     
+ neb: running bead                     9
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     54.9
+   Time prior to 1st pass:     54.9
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3646909932 -2.77D+02  2.86D-04  1.44D-04    55.0
+ d= 0,ls=0.0,diis     2   -156.3647176242 -2.66D-05  6.17D-05  3.39D-06    55.0
+ d= 0,ls=0.0,diis     3   -156.3647177509 -1.27D-07  2.67D-05  3.55D-06    55.0
+ d= 0,ls=0.0,diis     4   -156.3647181870 -4.36D-07  6.35D-06  4.94D-08    55.1
+
+
+         Total DFT energy =     -156.364718187016
+      One electron energy =     -446.342437282553
+           Coulomb energy =      194.450904991028
+    Exchange-Corr. energy =      -24.609814949871
+ Nuclear repulsion energy =      120.136629054380
+
+ Numeric. integr. density =       31.999999459165
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012593D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985304   2 C  s                11      0.110317   2 C  s         
+    15     -0.096663   2 C  s                30      0.033825   6 C  s         
+     1     -0.028466   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011330D+01
+              MO Center= -1.2D+00, -7.7D-01,  1.6D-01, r^2= 2.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.972972   1 C  s                40     -0.160597  10 C  s         
+     2      0.111513   1 C  s                 6     -0.095400   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011162D+01
+              MO Center=  1.6D-01,  1.1D+00, -6.1D-01, r^2= 2.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.972871  10 C  s                 1      0.159207   1 C  s         
+    41      0.110822  10 C  s                45     -0.092262  10 C  s         
+    10      0.026480   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009676D+01
+              MO Center=  1.3D+00, -7.0D-01,  5.9D-01, r^2= 3.0D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985228   6 C  s                26      0.106674   6 C  s         
+    30     -0.082011   6 C  s                15      0.025686   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.090678D-01
+              MO Center=  1.2D-01, -9.3D-02,  3.3D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.333183   2 C  s                45      0.251641  10 C  s         
+     6      0.224097   1 C  s                30      0.192333   6 C  s         
+    11      0.170939   2 C  s                10     -0.162886   2 C  s         
+    26      0.110841   6 C  s                40     -0.104986  10 C  s         
+    41      0.103511  10 C  s                25     -0.100285   6 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.921639D-01
+              MO Center= -5.8D-01, -1.1D-01, -1.0D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.513519   1 C  s                45     -0.405992  10 C  s         
+     1     -0.167364   1 C  s                 2      0.157991   1 C  s         
+    40      0.132142  10 C  s                41     -0.123934  10 C  s         
+    13     -0.103364   2 C  py               23      0.101911   5 H  s         
+    12     -0.100033   2 C  px               19      0.094527   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.783279D-01
+              MO Center=  5.1D-01, -1.4D-01,  1.4D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.415786   6 C  s                45     -0.347874  10 C  s         
+     6     -0.210082   1 C  s                26      0.174076   6 C  s         
+    25     -0.165702   6 C  s                12      0.152673   2 C  px        
+    40      0.113517  10 C  s                41     -0.108831  10 C  s         
+    13     -0.100022   2 C  py               34      0.099290   7 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.175818D-01
+              MO Center=  4.3D-01, -2.4D-01,  2.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.470909   2 C  s                30     -0.274181   6 C  s         
+    45     -0.207890  10 C  s                 6     -0.185837   1 C  s         
+    27     -0.179669   6 C  px                3      0.149338   1 C  px        
+    43     -0.146992  10 C  py               11      0.136486   2 C  s         
+    10     -0.133475   2 C  s                36     -0.126769   8 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.516709D-01
+              MO Center=  3.2D-01, -1.5D-01,  1.7D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.193250   6 C  py               43     -0.170365  10 C  py        
+     3     -0.149304   1 C  px               34     -0.138506   7 H  s         
+    49     -0.138135  11 H  s                36      0.132675   8 H  s         
+    27      0.129772   6 C  px               45     -0.124093  10 C  s         
+    13      0.120124   2 C  py               12      0.118954   2 C  px        
+
+ Vector   10  Occ=2.000000D+00  E=-4.452036D-01
+              MO Center=  2.7D-01, -1.5D-01,  9.9D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.193763   2 C  px               42      0.185510  10 C  px        
+    27     -0.173068   6 C  px                4     -0.167145   1 C  py        
+    51      0.149047  12 H  s                30     -0.144875   6 C  s         
+    23      0.138002   5 H  s                16      0.134631   2 C  px        
+    46      0.135048  10 C  px               43      0.131334  10 C  py        
+
+ Vector   11  Occ=2.000000D+00  E=-4.394153D-01
+              MO Center= -2.8D-01,  2.1D-01, -2.6D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.240626  10 C  pz               38     -0.170146   9 H  s         
+    48      0.168968  10 C  pz                4      0.164416   1 C  py        
+    39     -0.149326   9 H  s                13      0.138189   2 C  py        
+    21      0.137927   4 H  s                22      0.122381   4 H  s         
+     8      0.119700   1 C  py                5      0.113485   1 C  pz        
+
+ Vector   12  Occ=2.000000D+00  E=-3.907503D-01
+              MO Center= -9.0D-01, -1.2D-01, -2.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.292400   1 C  pz                9      0.232984   1 C  pz        
+    19     -0.201229   3 H  s                20     -0.185609   3 H  s         
+    44     -0.169582  10 C  pz               21      0.150746   4 H  s         
+    43     -0.142295  10 C  py               48     -0.137300  10 C  pz        
+    49     -0.136779  11 H  s                22      0.134990   4 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.701367D-01
+              MO Center= -3.4D-01, -5.7D-01,  2.9D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.215414   1 C  py               23     -0.198743   5 H  s         
+    27     -0.195971   6 C  px               24     -0.185894   5 H  s         
+     8      0.175925   1 C  py                3     -0.169534   1 C  px        
+    21      0.142103   4 H  s                36     -0.141361   8 H  s         
+    37     -0.141666   8 H  s                22      0.140089   4 H  s         
+
+ Vector   14  Occ=2.000000D+00  E=-3.555763D-01
+              MO Center=  1.7D-01,  5.4D-01, -2.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.273331  10 C  px               12     -0.240158   2 C  px        
+    46      0.228007  10 C  px               52      0.195936  12 H  s         
+     3      0.193154   1 C  px               51      0.191213  12 H  s         
+    27      0.159359   6 C  px                7      0.149346   1 C  px        
+    16     -0.147989   2 C  px               50     -0.138035  11 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.324642D-01
+              MO Center=  3.4D-01, -1.6D-01,  1.2D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.264735   2 C  py               43     -0.213596  10 C  py        
+    44      0.191002  10 C  pz               17      0.186020   2 C  py        
+    35      0.174546   7 H  s                47     -0.161484  10 C  py        
+    28     -0.159471   6 C  py               34      0.156833   7 H  s         
+     3     -0.152793   1 C  px                4     -0.151684   1 C  py        
+
+ Vector   16  Occ=2.000000D+00  E=-2.397036D-01
+              MO Center=  6.1D-01, -3.8D-01,  2.7D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.323113   6 C  pz               29      0.296638   6 C  pz        
+    18      0.289058   2 C  pz               14      0.280087   2 C  pz        
+    32      0.194379   6 C  py               28      0.183900   6 C  py        
+    39      0.136657   9 H  s                20      0.127232   3 H  s         
+    17      0.124656   2 C  py               13      0.121824   2 C  py        
+
+ Vector   17  Occ=0.000000D+00  E= 3.917517D-02
+              MO Center=  5.1D-01, -3.8D-01,  2.5D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.554970   2 C  pz               33     -0.543029   6 C  pz        
+    20      0.346915   3 H  s                32     -0.334178   6 C  py        
+    14      0.331553   2 C  pz               17      0.286256   2 C  py        
+    29     -0.284624   6 C  pz               39      0.273733   9 H  s         
+    22     -0.214742   4 H  s                50     -0.208814  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.168585D-01
+              MO Center= -2.7D-01,  1.4D-01, -2.5D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      1.256689  10 C  s                 6      1.202259   1 C  s         
+    39     -0.735915   9 H  s                50     -0.664134  11 H  s         
+    22     -0.660714   4 H  s                20     -0.642178   3 H  s         
+    30      0.608410   6 C  s                52     -0.596150  12 H  s         
+    24     -0.583814   5 H  s                37     -0.497474   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.522169D-01
+              MO Center=  8.1D-02,  1.8D-01, -1.2D-01, r^2= 5.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.884674  12 H  s                24      0.857724   5 H  s         
+    46     -0.795828  10 C  px               39     -0.690413   9 H  s         
+    50     -0.641267  11 H  s                37      0.556856   8 H  s         
+     8      0.469101   1 C  py               30     -0.443556   6 C  s         
+    22     -0.436897   4 H  s                31     -0.432769   6 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.690949D-01
+              MO Center=  5.1D-01, -5.4D-01,  4.6D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.013230   7 H  s                37     -0.923136   8 H  s         
+    24      0.735393   5 H  s                32      0.670748   6 C  py        
+     8      0.647462   1 C  py               52     -0.495491  12 H  s         
+    22     -0.438772   4 H  s                50      0.396436  11 H  s         
+    31      0.393563   6 C  px               46      0.389445  10 C  px        
+
+ Vector   21  Occ=0.000000D+00  E= 1.823135D-01
+              MO Center= -7.9D-01,  9.2D-02, -2.8D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.796907   1 C  s                45     -1.453166  10 C  s         
+    22     -1.017565   4 H  s                20     -0.847515   3 H  s         
+    39      0.781061   9 H  s                52      0.731520  12 H  s         
+    24     -0.619833   5 H  s                50      0.573300  11 H  s         
+     7     -0.385149   1 C  px               48      0.257615  10 C  pz        
+
+ Vector   22  Occ=0.000000D+00  E= 1.900256D-01
+              MO Center= -2.6D-01,  1.2D-01, -3.3D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50     -0.933079  11 H  s                39      0.920575   9 H  s         
+    30      0.831563   6 C  s                20      0.763312   3 H  s         
+    48      0.708608  10 C  pz               22     -0.663923   4 H  s         
+    47      0.605314  10 C  py               37     -0.565948   8 H  s         
+     8      0.539970   1 C  py                9      0.507381   1 C  pz        
+
+ Vector   23  Occ=0.000000D+00  E= 1.993572D-01
+              MO Center=  7.2D-01, -1.8D-01,  4.0D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.648095   6 C  s                35     -0.988623   7 H  s         
+    45     -0.978006  10 C  s                37     -0.948893   8 H  s         
+    52      0.754403  12 H  s                50      0.584058  11 H  s         
+     6     -0.576461   1 C  s                22      0.543352   4 H  s         
+     9     -0.480892   1 C  pz               24      0.471475   5 H  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.088605D-01
+              MO Center= -9.4D-01,  5.9D-02, -5.0D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.205385   3 H  s                 9      0.969820   1 C  pz        
+    39     -0.932050   9 H  s                50      0.888089  11 H  s         
+    22     -0.868665   4 H  s                48     -0.736284  10 C  pz        
+    47     -0.440546  10 C  py               15      0.361170   2 C  s         
+    45     -0.313542  10 C  s                 8      0.296339   1 C  py        
+
+ Vector   25  Occ=0.000000D+00  E= 2.355444D-01
+              MO Center=  1.7D-01, -2.7D-01,  3.0D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.104775   5 H  s                52     -0.971015  12 H  s         
+    35     -0.858819   7 H  s                46      0.803781  10 C  px        
+     8      0.675763   1 C  py               37      0.670651   8 H  s         
+    45      0.628987  10 C  s                22     -0.617361   4 H  s         
+    50      0.599381  11 H  s                 7     -0.507623   1 C  px        
+
+ Vector   26  Occ=0.000000D+00  E= 2.572076D-01
+              MO Center= -2.6D-01, -4.0D-02, -9.8D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.884561   2 C  s                45     -1.103756  10 C  s         
+     6     -1.083092   1 C  s                47      1.006486  10 C  py        
+     7     -0.988846   1 C  px               30     -0.745769   6 C  s         
+    16     -0.611901   2 C  px                8     -0.571698   1 C  py        
+    39      0.363891   9 H  s                46      0.358708  10 C  px        
+
+ Vector   27  Occ=0.000000D+00  E= 3.450711D-01
+              MO Center=  3.0D-01, -1.1D-01,  8.7D-02, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.797559   2 C  py               16      1.386505   2 C  px        
+    45     -1.287497  10 C  s                 7      1.271400   1 C  px        
+    32     -1.233551   6 C  py               47      1.166066  10 C  py        
+    37      1.152294   8 H  s                 6      1.146444   1 C  s         
+    35     -1.107602   7 H  s                18     -0.754773   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.352469D-01
+              MO Center=  1.1D+00, -5.9D-01,  4.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.931691   6 C  s                16     -2.581778   2 C  px        
+    31     -2.456023   6 C  px               15     -2.339268   2 C  s         
+    17      1.323995   2 C  py               32      1.154359   6 C  py        
+    18     -1.144906   2 C  pz               33     -0.990889   6 C  pz        
+     8     -0.851313   1 C  py               46      0.820294  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.492643D-01
+              MO Center= -4.4D-01,  1.2D-01, -1.9D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.591159  10 C  px                8      0.587418   1 C  py        
+    42      0.469464  10 C  px                4     -0.462313   1 C  py        
+    47     -0.380467  10 C  py                9     -0.369676   1 C  pz        
+    23      0.361731   5 H  s                51      0.354782  12 H  s         
+    15     -0.345217   2 C  s                27     -0.280985   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.888798D-01
+              MO Center= -3.3D-01, -5.3D-01,  1.4D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.039691   1 C  px                3     -0.690245   1 C  px        
+    16      0.618905   2 C  px               32     -0.540570   6 C  py        
+    46     -0.433913  10 C  px               31     -0.412583   6 C  px        
+     6      0.353351   1 C  s                48     -0.334112  10 C  pz        
+    27      0.321224   6 C  px               15     -0.296359   2 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.090664D-01
+              MO Center=  3.9D-01, -1.2D-01,  7.6D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.819615  10 C  py               29     -0.620507   6 C  pz        
+     9      0.598764   1 C  pz               33      0.566567   6 C  pz        
+    43     -0.424354  10 C  py               17      0.390731   2 C  py        
+    14     -0.380594   2 C  pz               16     -0.339953   2 C  px        
+     5     -0.295742   1 C  pz               30      0.282157   6 C  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.192822D-01
+              MO Center=  1.3D-01,  1.7D-01, -2.2D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.732823   2 C  px               47     -0.691778  10 C  py        
+     8      0.630521   1 C  py               48      0.601574  10 C  pz        
+    15     -0.549753   2 C  s                 7      0.526547   1 C  px        
+    43      0.499575  10 C  py               44     -0.471441  10 C  pz        
+    30     -0.446252   6 C  s                18      0.401864   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.679781D-01
+              MO Center= -1.9D-01,  1.8D-01, -1.1D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.942768  10 C  pz               47      0.676691  10 C  py        
+     9     -0.665280   1 C  pz               44     -0.608205  10 C  pz        
+     8     -0.567195   1 C  py                5      0.421161   1 C  pz        
+    18     -0.419126   2 C  pz               38      0.341089   9 H  s         
+    19     -0.329142   3 H  s                21      0.309828   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.188883D-01
+              MO Center=  5.0D-01, -1.9D-01,  2.5D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.715404   2 C  px               30     -0.708884   6 C  s         
+    17     -0.668585   2 C  py               32      0.572350   6 C  py        
+    33      0.567891   6 C  pz               28     -0.515592   6 C  py        
+    48     -0.515154  10 C  pz               29     -0.506846   6 C  pz        
+     9     -0.426323   1 C  pz               45      0.382531  10 C  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.412944D-01
+              MO Center=  3.6D-01,  1.5D-01,  7.4D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.931237   2 C  px               17      0.688516   2 C  py        
+    13     -0.659142   2 C  py               30     -0.619576   6 C  s         
+    47      0.597265  10 C  py                9     -0.530547   1 C  pz        
+     8      0.474179   1 C  py               33     -0.445412   6 C  pz        
+     6      0.438648   1 C  s                51     -0.421873  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.550048D-01
+              MO Center=  1.0D+00, -4.7D-01,  5.1D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.660722   8 H  s                12      0.602563   2 C  px        
+     7     -0.580164   1 C  px               16     -0.525306   2 C  px        
+    31     -0.511607   6 C  px               34      0.469584   7 H  s         
+    30     -0.402697   6 C  s                27      0.399234   6 C  px        
+    33     -0.376925   6 C  pz               17     -0.344962   2 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.758741D-01
+              MO Center= -1.4D-01, -5.0D-01,  2.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.525287   2 C  pz                9     -0.916652   1 C  pz        
+    30     -0.737864   6 C  s                45      0.690502  10 C  s         
+    14     -0.675486   2 C  pz               16      0.677121   2 C  px        
+    17     -0.640363   2 C  py               46     -0.590847  10 C  px        
+    47     -0.580198  10 C  py                7     -0.555268   1 C  px        
+
+ Vector   38  Occ=0.000000D+00  E= 9.315828D-01
+              MO Center= -1.8D-01, -3.8D-02, -9.7D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.183520   1 C  py               17     -1.132997   2 C  py        
+    16      1.098742   2 C  px               48      1.043285  10 C  pz        
+    30     -0.843342   6 C  s                46     -0.768610  10 C  px        
+    47      0.733947  10 C  py                9      0.703247   1 C  pz        
+    22     -0.696186   4 H  s                50     -0.697302  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.795475D-01
+              MO Center= -6.8D-01, -6.6D-03, -3.0D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.917936   2 C  px               30     -0.838424   6 C  s         
+    18      0.714295   2 C  pz                9     -0.623828   1 C  pz        
+    20     -0.598207   3 H  s                 8      0.582857   1 C  py        
+    19      0.529795   3 H  s                50     -0.489108  11 H  s         
+    17     -0.484757   2 C  py               38      0.485752   9 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.921902D-01
+              MO Center=  2.1D-01,  1.6D-01, -1.1D-01, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.460256  10 C  px               17     -1.017496   2 C  py        
+    52     -0.933088  12 H  s                16     -0.927843   2 C  px        
+     6     -0.786650   1 C  s                 9     -0.779440   1 C  pz        
+     8      0.723097   1 C  py               37     -0.702817   8 H  s         
+    42     -0.705951  10 C  px               45      0.677301  10 C  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.041657D+00
+              MO Center= -5.8D-01, -1.5D-02, -2.8D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.814707   3 H  s                18      0.689681   2 C  pz        
+    19     -0.611771   3 H  s                39      0.551579   9 H  s         
+    37     -0.545054   8 H  s                50     -0.530395  11 H  s         
+    31      0.516991   6 C  px               21      0.512941   4 H  s         
+    49      0.490850  11 H  s                38     -0.465805   9 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.058235D+00
+              MO Center=  6.3D-01, -4.5D-01,  4.4D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.362916   6 C  py               37     -1.238701   8 H  s         
+    35      1.213907   7 H  s                31      0.911612   6 C  px        
+    46     -0.785902  10 C  px               22      0.771320   4 H  s         
+    28     -0.668107   6 C  py                8     -0.601952   1 C  py        
+    52      0.559323  12 H  s                33     -0.539502   6 C  pz        
+
+ Vector   43  Occ=0.000000D+00  E= 1.084097D+00
+              MO Center= -1.6D-01,  2.2D-02, -5.2D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.856436   9 H  s                20     -0.731067   3 H  s         
+    51      0.702166  12 H  s                16      0.612226   2 C  px        
+    38     -0.573536   9 H  s                23     -0.568634   5 H  s         
+    19      0.559672   3 H  s                52     -0.515043  12 H  s         
+    46     -0.493427  10 C  px                6      0.455387   1 C  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.086745D+00
+              MO Center= -7.6D-01,  1.5D-01, -7.6D-02, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      0.819257   4 H  s                39      0.742043   9 H  s         
+    50     -0.725575  11 H  s                21     -0.644865   4 H  s         
+    49      0.627956  11 H  s                 9     -0.579103   1 C  pz        
+    32     -0.572604   6 C  py               23      0.563684   5 H  s         
+    20     -0.529099   3 H  s                38     -0.457912   9 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.117741D+00
+              MO Center= -2.3D-01, -4.3D-01,  2.1D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.133119   5 H  s                23     -0.784687   5 H  s         
+    30      0.622194   6 C  s                51     -0.623445  12 H  s         
+    35     -0.595555   7 H  s                 6     -0.551697   1 C  s         
+    52      0.516718  12 H  s                16     -0.454906   2 C  px        
+    49      0.443464  11 H  s                 9     -0.429968   1 C  pz        
+
+ Vector   46  Occ=0.000000D+00  E= 1.143382D+00
+              MO Center=  3.4D-01,  5.0D-01, -2.7D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.106293  10 C  py               52     -1.033011  12 H  s         
+    17      0.934963   2 C  py               16     -0.909718   2 C  px        
+    31     -0.801917   6 C  px               18     -0.657481   2 C  pz        
+    37      0.644161   8 H  s                50     -0.588786  11 H  s         
+     6     -0.550367   1 C  s                32      0.551809   6 C  py        
+
+ Vector   47  Occ=0.000000D+00  E= 1.167880D+00
+              MO Center= -1.1D-01, -2.2D-01,  7.6D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.514620   2 C  px               30     -1.535532   6 C  s         
+    31      1.290074   6 C  px               17     -1.178215   2 C  py        
+    18      1.014030   2 C  pz               45      0.931907  10 C  s         
+     8      0.845075   1 C  py               35     -0.640085   7 H  s         
+    12     -0.606461   2 C  px               15      0.597464   2 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.431597D+00
+              MO Center=  5.0D-01, -3.5D-01,  2.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.363501   6 C  s                26     -1.271182   6 C  s         
+    11     -0.929416   2 C  s                15      0.886061   2 C  s         
+    16     -0.858644   2 C  px               37     -0.634624   8 H  s         
+    35     -0.616588   7 H  s                 2     -0.555963   1 C  s         
+    41     -0.507403  10 C  s                45      0.506892  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.513471D+00
+              MO Center=  6.8D-01, -4.6D-01,  3.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.126230   2 C  py               16      2.250781   2 C  px        
+    32     -2.246500   6 C  py               45     -1.652634  10 C  s         
+    31     -1.469715   6 C  px               18     -1.362854   2 C  pz        
+     6      1.352663   1 C  s                33      1.045588   6 C  pz        
+     7      0.826860   1 C  px               35     -0.810786   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.756899D+00
+              MO Center=  3.9D-01, -2.5D-01,  1.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.544031   6 C  s                 6     -2.251375   1 C  s         
+    45     -1.791923  10 C  s                16     -1.768361   2 C  px        
+    15     -1.529905   2 C  s                26     -1.268523   6 C  s         
+     2      1.022195   1 C  s                41      0.976591  10 C  s         
+    31     -0.819689   6 C  px               32      0.718937   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.896176D+00
+              MO Center=  1.9D-01,  3.3D-02,  4.2D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.162723   2 C  s                45     -2.988545  10 C  s         
+    30     -2.520854   6 C  s                 6     -2.050877   1 C  s         
+    11     -1.657398   2 C  s                41      1.060235  10 C  s         
+     2      0.716026   1 C  s                31      0.675690   6 C  px        
+    47      0.603533  10 C  py               16      0.563346   2 C  px        
+
+ Vector   52  Occ=0.000000D+00  E= 2.049428D+00
+              MO Center= -5.8D-01,  5.3D-02, -1.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.357886   1 C  s                45     -3.790614  10 C  s         
+    17      2.204507   2 C  py               16      1.697045   2 C  px        
+     2     -1.567616   1 C  s                41      1.426055  10 C  s         
+    18     -0.833645   2 C  pz                7      0.828354   1 C  px        
+    47      0.810345  10 C  py               32     -0.748933   6 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16049406 y =  -0.23510843 z =   0.10018210
+
+ moments of inertia (a.u.)
+ ------------------
+         207.922738622333         -23.344278779324         -21.410252166246
+         -23.344278779324         245.975966016054          73.136162527828
+         -21.410252166246          73.136162527828         339.886980290349
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.163201     -2.105029     -2.105029      4.046857
+     1   0 1 0      0.052676      3.598167      3.598167     -7.143658
+     1   0 0 1     -0.089356     -1.313640     -1.313640      2.537925
+
+     2   2 0 0    -19.175090    -71.121345    -71.121345    123.067599
+     2   1 1 0      0.434908     -7.249717     -7.249717     14.934342
+     2   1 0 1      0.029984     -6.506432     -6.506432     13.042848
+     2   0 2 0    -19.491771    -60.118472    -60.118472    100.745172
+     2   0 1 1     -0.451023     22.945026     22.945026    -46.341074
+     2   0 0 2    -20.480127    -30.292090    -30.292090     40.104053
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.258230  -1.552296   0.349107   -0.000256   0.000429  -0.003076
+   2 C       0.301383  -0.280027   0.249659   -0.001708   0.002787  -0.008862
+   3 H      -2.910204  -2.092951  -1.548799   -0.001972  -0.001172   0.000243
+   4 H      -3.681523  -0.272970   1.136120    0.001191  -0.000816  -0.001293
+   5 H      -2.174423  -3.251787   1.508955    0.001257   0.002790  -0.001642
+   6 C       2.413283  -1.316168   1.117943   -0.001444  -0.000132  -0.009444
+   7 H       2.378747  -3.047775   2.188042   -0.002718   0.007468   0.000226
+   8 H       4.209994  -0.352142   0.916734   -0.001648   0.001080  -0.001391
+   9 H       0.056523   1.348301  -3.103442    0.009221  -0.024980   0.007635
+  10 C       0.369896   2.143758  -1.202907   -0.003001   0.005756   0.005683
+  11 H      -1.021778   3.512752  -0.472348    0.001906   0.005082   0.012638
+  12 H       2.231535   3.041318  -1.170145   -0.000826   0.001709  -0.000717
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     9
- neb: final energy  -156.36471868083527     
- neb: sum0,sum0_old=   1.4687521672762095E-002   1.8524275354174311E-002                    1 T  0.10000000000000002     
+ neb: final energy  -156.36471818701602     
+ neb: sum0a,sum0b,sum0,sum0_old=   1.8520864930529915E-002   1.4687032736192544E-002   1.4687032736192544E-002   1.8520864930529915E-002                    1 T  0.10000000000000002     
+ neb: imax,Gmax=                  171   2.7573634731933448E-002
 
  neb: Path Energy #                    8
- ----------------------------
- neb:                     1  -156.37324321739513     
- neb:                     2  -156.36476248766260     
- neb:                     3  -156.33530781592742     
- neb:                     4  -156.27090061065360     
- neb:                     5  -156.20364373708617     
- neb:                     6  -156.20335849514424     
- neb:                     7  -156.27035171659259     
- neb:                     8  -156.33507103728635     
- neb:                     9  -156.36471868083527     
- neb:                    10  -156.37324274682101     
+ neb: ----------------------------
+ neb:                     1  -156.37324303279348     
+ neb:                     2  -156.36476172148599     
+ neb:                     3  -156.33530601609417     
+ neb:                     4  -156.27089743293965     
+ neb:                     5  -156.20364443918783     
+ neb:                     6  -156.20335986366968     
+ neb:                     7  -156.27035042261940     
+ neb:                     8  -156.33507065101307     
+ neb:                     9  -156.36471818701602     
+ neb:                    10  -156.37324256572685     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.156E+03                                       *        *                           
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                 *                 
+ neb:   :                                    *                                              
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                           *                                              *        
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                 *                                                                *
+ neb: -0.156E+03 *                                                                         *
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.550E+01                            0.100E+02
+ neb:                                            Path
 
-
- XYZ FILE for bead_list:bead_list                                         
+ XYZ FILE for bead_list:bead                                              
  ------------------------------------------
                    12
- energy=  -156.37324321739513     
+energy=   -156.373243
 C          -1.300280   -0.634751    0.116911
 C           0.005174    0.129343    0.001902
 H          -1.454897   -1.265552   -0.768832
@@ -46540,119 +75634,119 @@ C           0.058497    1.462640    0.021371
 H          -0.837380    2.067801    0.121336
 H           0.999949    1.996997   -0.061952
                    12
- energy=  -156.36476248766260     
-C          -1.285945   -0.659963    0.135192
-C           0.010150    0.117293    0.051888
-H          -1.464924   -1.240477   -0.781599
-H          -2.127963    0.016519    0.279590
-H          -1.257579   -1.373352    0.965441
-C           1.241230   -0.722686   -0.074832
-H           1.323904   -1.447051    0.752796
-H           2.158285   -0.127074   -0.098010
-H           1.055441   -1.113965   -1.088792
-C           0.075284    1.438449   -0.053014
-H          -0.804437    2.051702    0.050717
-H           1.031681    1.938758   -0.155825
+energy=   -156.364762
+C          -1.285939   -0.659961    0.135187
+C           0.010154    0.117302    0.051876
+H          -1.464923   -1.240484   -0.781604
+H          -2.127958    0.016519    0.279587
+H          -1.257570   -1.373350    0.965443
+C           1.241230   -0.722687   -0.074829
+H           1.323897   -1.447045    0.752811
+H           2.158279   -0.127077   -0.098013
+H           1.055430   -1.113968   -1.088793
+C           0.075286    1.438456   -0.053004
+H          -0.804439    2.051694    0.050713
+H           1.031678    1.938752   -0.155820
                    12
- energy=  -156.33530781592742     
-C          -1.272632   -0.687189    0.151024
-C           0.014794    0.103091    0.090774
-H          -1.478251   -1.214669   -0.792383
-H          -2.100611   -0.012639    0.346473
-H          -1.233874   -1.446202    0.936294
-C           1.241483   -0.721926   -0.022661
-H           1.302225   -1.484594    0.789824
-H           2.166788   -0.135719    0.018026
-H           0.929343   -0.835212   -1.127891
-C           0.092522    1.405747   -0.135951
-H          -0.768862    2.030270   -0.018449
-H           1.062202    1.877192   -0.251527
+energy=   -156.335306
+C          -1.272631   -0.687190    0.151016
+C           0.014791    0.103092    0.090757
+H          -1.478253   -1.214677   -0.792387
+H          -2.100606   -0.012639    0.346469
+H          -1.233866   -1.446198    0.936295
+C           1.241483   -0.721928   -0.022659
+H           1.302221   -1.484582    0.789843
+H           2.166784   -0.135719    0.018020
+H           0.929336   -0.835214   -1.127889
+C           0.092525    1.405753   -0.135942
+H          -0.768861    2.030264   -0.018453
+H           1.062204    1.877188   -0.251520
                    12
- energy=  -156.27090061065360     
-C          -1.259977   -0.713830    0.157255
-C           0.031582    0.074239    0.083048
-H          -1.495353   -1.195955   -0.799889
-H          -2.071431   -0.036830    0.401298
-H          -1.212661   -1.503853    0.909918
-C           1.259094   -0.727591    0.064628
-H           1.291064   -1.518090    0.858735
-H           2.182675   -0.144163    0.115944
-H           0.770658   -0.558424   -1.184800
-C           0.107931    1.371317   -0.222161
-H          -0.735875    2.005167   -0.070822
-H           1.087423    1.826164   -0.329601
+energy=   -156.270897
+C          -1.259975   -0.713830    0.157245
+C           0.031580    0.074237    0.083022
+H          -1.495355   -1.195964   -0.799892
+H          -2.071426   -0.036829    0.401293
+H          -1.212653   -1.503846    0.909920
+C           1.259092   -0.727601    0.064622
+H           1.291060   -1.518074    0.858761
+H           2.182671   -0.144162    0.115935
+H           0.770644   -0.558419   -1.184785
+C           0.107937    1.371320   -0.222147
+H          -0.735875    2.005160   -0.070828
+H           1.087427    1.826160   -0.329593
                    12
- energy=  -156.20364373708617     
-C          -1.250332   -0.735301    0.156193
-C           0.071553    0.013557    0.028400
-H          -1.510258   -1.186341   -0.803283
-H          -2.047755   -0.050294    0.433265
-H          -1.199853   -1.537870    0.893653
-C           1.291243   -0.741468    0.195545
-H           1.289778   -1.547318    0.930526
-H           2.199685   -0.152256    0.176773
-H           0.595032   -0.307946   -1.244955
-C           0.121917    1.345994   -0.307703
-H          -0.710674    1.981500   -0.100367
-H           1.104789    1.795894   -0.374493
+energy=   -156.203644
+C          -1.250330   -0.735302    0.156179
+C           0.071556    0.013550    0.028352
+H          -1.510262   -1.186350   -0.803283
+H          -2.047749   -0.050293    0.433261
+H          -1.199844   -1.537864    0.893656
+C           1.291245   -0.741486    0.195523
+H           1.289774   -1.547303    0.930560
+H           2.199684   -0.152254    0.176771
+H           0.595006   -0.307928   -1.244923
+C           0.121927    1.345998   -0.307683
+H          -0.710671    1.981491   -0.100373
+H           1.104790    1.795891   -0.374486
                    12
- energy=  -156.20335849514424     
-C          -1.240599   -0.752580    0.161426
-C           0.115977   -0.065360    0.051406
-H          -1.516126   -1.175977   -0.806244
-H          -2.030973   -0.059556    0.453867
-H          -1.196680   -1.563884    0.883772
-C           1.290529   -0.729621    0.319169
-H           1.291321   -1.571911    0.975375
-H           2.206636   -0.161521    0.215103
-H           0.456109   -0.061308   -1.319272
-C           0.142667    1.298968   -0.420511
-H          -0.681298    1.950747   -0.128469
-H           1.117564    1.770154   -0.402070
+energy=   -156.203360
+C          -1.240595   -0.752583    0.161415
+C           0.115985   -0.065378    0.051374
+H          -1.516133   -1.175977   -0.806247
+H          -2.030966   -0.059550    0.453869
+H          -1.196676   -1.563880    0.883768
+C           1.290531   -0.729607    0.319186
+H           1.291317   -1.571905    0.975366
+H           2.206630   -0.161518    0.215103
+H           0.456102   -0.061316   -1.319240
+C           0.142662    1.298962   -0.420540
+H          -0.681296    1.950751   -0.128435
+H           1.117566    1.770152   -0.402067
                    12
- energy=  -156.27035171659259     
-C          -1.229040   -0.768765    0.174061
-C           0.129328   -0.099613    0.135081
-H          -1.516434   -1.158550   -0.810572
-H          -2.014784   -0.077167    0.485706
-H          -1.191307   -1.601826    0.867571
-C           1.282274   -0.714661    0.407811
-H           1.289129   -1.589613    1.016870
-H           2.210395   -0.168895    0.271391
-H           0.338643    0.210295   -1.417359
-C           0.167835    1.211100   -0.520987
-H          -0.640127    1.908594   -0.178882
-H           1.129214    1.727253   -0.447137
+energy=   -156.270350
+C          -1.229035   -0.768766    0.174055
+C           0.129332   -0.099621    0.135069
+H          -1.516439   -1.158550   -0.810577
+H          -2.014776   -0.077164    0.485708
+H          -1.191304   -1.601825    0.867566
+C           1.282276   -0.714654    0.407823
+H           1.289125   -1.589611    1.016865
+H           2.210391   -0.168890    0.271395
+H           0.338634    0.210292   -1.417356
+C           0.167831    1.211100   -0.520991
+H          -0.640124    1.908595   -0.178862
+H           1.129216    1.727246   -0.447142
                    12
- energy=  -156.33507103728635     
-C          -1.213270   -0.792634    0.183368
-C           0.141246   -0.121854    0.158671
-H          -1.523893   -1.133774   -0.815498
-H          -1.986653   -0.107145    0.538578
-H          -1.174944   -1.658331    0.837481
-C           1.280434   -0.704462    0.501191
-H           1.278214   -1.604511    1.080466
-H           2.218455   -0.177043    0.367463
-H           0.191968    0.478303   -1.525262
-C           0.183875    1.156775   -0.590720
-H          -0.590968    1.873530   -0.227777
-H           1.150663    1.669297   -0.524407
+energy=   -156.335071
+C          -1.213265   -0.792634    0.183367
+C           0.141249   -0.121854    0.158668
+H          -1.523897   -1.133774   -0.815501
+H          -1.986649   -0.107146    0.538579
+H          -1.174941   -1.658332    0.837476
+C           1.280436   -0.704464    0.501194
+H           1.278211   -1.604511    1.080468
+H           2.218453   -0.177042    0.367471
+H           0.191960    0.478302   -1.525267
+C           0.183874    1.156782   -0.590714
+H          -0.590968    1.873531   -0.227773
+H           1.150664    1.669293   -0.524414
                    12
- energy=  -156.36471868083527     
-C          -1.195009   -0.821441    0.184742
-C           0.159475   -0.148181    0.132118
-H          -1.540011   -1.107543   -0.819583
-H          -1.948183   -0.144453    0.601208
-H          -1.150659   -1.720772    0.798508
-C           1.277050   -0.696487    0.591582
-H           1.258784   -1.612813    1.157864
-H           2.227838   -0.186347    0.485110
-H           0.029919    0.713495   -1.642269
-C           0.195741    1.134424   -0.636553
-H          -0.540699    1.858868   -0.249965
-H           1.180880    1.609400   -0.619210
+energy=   -156.364718
+C          -1.195003   -0.821439    0.184739
+C           0.159485   -0.148184    0.132114
+H          -1.540013   -1.107542   -0.819589
+H          -1.948177   -0.144449    0.601209
+H          -1.150655   -1.720771    0.798504
+C           1.277054   -0.696486    0.591590
+H           1.258778   -1.612812    1.157861
+H           2.227832   -0.186345    0.485115
+H           0.029911    0.713490   -1.642270
+C           0.195740    1.134427   -0.636551
+H          -0.540702    1.858868   -0.249956
+H           1.180877    1.609395   -0.619214
                    12
- energy=  -156.37324274682101     
+energy=   -156.373243
 C          -1.178322   -0.851261    0.183347
 C           0.178548   -0.178682    0.094844
 H          -1.557872   -1.083366   -0.820835
@@ -46666,14 +75760,14 @@ C           0.205069    1.115551   -0.696073
 H          -0.484929    1.848265   -0.256349
 H           1.208645    1.550506   -0.716648
 
- neb: imax,Gmax=                  171   2.7578412280060333E-002
       
      NEB Method
-     algorithm      =         0
+     algorithm      =         3 (QN Fixed Point - Damped Verlet)
      maxiter        =        10
      nbeads         =        10
      nhist          =        10
      natoms         =        12
+     system type    =         0
      stepsize       = 0.100E+00
      trust          = 0.100E+00
      kbeads         = 0.100E+00
@@ -46681,17 +75775,20 @@ H           1.208645    1.550506   -0.716648
      Grms tolerance = 0.300E-03
      Xmax tolerance = 0.180E-03
      Xrms tolerance = 0.120E-03
+     First Replica  = frozen
+     Last Replica   = frozen
       
 
      Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
      ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb    8    -156.302972    -156.203644    -156.373243    -156.203358  0.27578  0.00337  0.00371  0.30259   4697.8
+@neb    8    -156.302970    -156.203644    -156.373243    -156.203360  0.02757  0.00639  0.00705  0.03026     55.6
                                                                     
 
- neb: iteration #                    9                    9
+ it,converged=                    8 F
+ neb: iteration #                    9
  neb: using fixed point
- neb: |<s|s>|,<g|s>=  0.13229560184175201       0.15898286568927217     
- neb: running internal beads
+ neb: |<s|s>|,<g|s>=  0.13235218069276389       0.15904744368006149     
+ neb: taking fixed point step, running internal beads
  neb: running bead                     2
 
                                  NWChem DFT Module
@@ -46701,6 +75798,16 @@ H           1.208645    1.550506   -0.716648
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -46717,9 +75824,9 @@ H           1.208645    1.550506   -0.716648
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -46748,7 +75855,7 @@ H           1.208645    1.550506   -0.716648
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -46760,315 +75867,572 @@ H           1.208645    1.550506   -0.716648
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    318.1
-   Time prior to 1st pass:    318.1
+   Time after variat. SCF:     56.0
+   Time prior to 1st pass:     56.0
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215554
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.924D+05 #integrals = 8.782D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1149533
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3654035059 -2.76D+02  2.73D-04  1.29D-04   319.7
- d= 0,ls=0.0,diis     2   -156.3654278157 -2.43D-05  5.73D-05  2.71D-06   320.0
- d= 0,ls=0.0,diis     3   -156.3654279491 -1.33D-07  2.39D-05  2.75D-06   320.3
- d= 0,ls=0.0,diis     4   -156.3654282893 -3.40D-07  5.12D-06  3.16D-08   320.6
- d= 0,ls=0.0,diis     5   -156.3654282909 -1.66D-09  2.25D-06  2.40D-08   320.9
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3654282942 -3.25D-09  3.79D-07  2.44D-10   321.2
- d= 0,ls=0.0,diis     7   -156.3654282942 -3.83D-11  1.09D-07  7.34D-12   321.5
+ d= 0,ls=0.0,diis     1   -156.3654029642 -2.76D+02  2.74D-04  1.29D-04    56.0
+ d= 0,ls=0.0,diis     2   -156.3654273072 -2.43D-05  5.79D-05  2.90D-06    56.0
+ d= 0,ls=0.0,diis     3   -156.3654273553 -4.81D-08  2.77D-05  3.58D-06    56.1
+ d= 0,ls=0.0,diis     4   -156.3654277861 -4.31D-07  8.21D-06  1.35D-07    56.1
 
 
-         Total DFT energy =     -156.365428294215
-      One electron energy =     -446.279325630541
-           Coulomb energy =      194.419291327516
-    Exchange-Corr. energy =      -24.609329790242
- Nuclear repulsion energy =      120.103935799052
+         Total DFT energy =     -156.365427786068
+      One electron energy =     -446.278896902711
+           Coulomb energy =      194.418857700491
+    Exchange-Corr. energy =      -24.609319296494
+ Nuclear repulsion energy =      120.103930712646
 
- Numeric. integr. density =       31.999999473667
+ Numeric. integr. density =       31.999999472498
 
-     Total iterative time =      3.4s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009711D+01
+ Vector    1  Occ=2.000000D+00  E=-1.012600D+01
+              MO Center=  8.2D-03,  1.2D-01,  5.7D-02, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985309   2 C  s                11      0.110312   2 C  s         
+    15     -0.096645   2 C  s                45      0.033824  10 C  s         
+     1     -0.028732   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011348D+01
+              MO Center= -1.2D+00, -6.6D-01,  1.3D-01, r^2= 1.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.978509   1 C  s                25     -0.121909   6 C  s         
+     2      0.112033   1 C  s                 6     -0.095449   1 C  s         
+    10      0.025409   2 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011127D+01
+              MO Center=  1.2D+00, -7.2D-01, -7.3D-02, r^2= 1.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.978477   6 C  s                 1      0.120525   1 C  s         
+    26      0.111561   6 C  s                30     -0.093117   6 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009707D+01
               MO Center=  7.5D-02,  1.4D+00, -5.2D-02, r^2= 3.0D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985216  10 C  s         
+    40      0.985218  10 C  s                41      0.106671  10 C  s         
+    45     -0.082001  10 C  s                15      0.025743   2 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.087579D-01
+ Vector    5  Occ=2.000000D+00  E=-8.087638D-01
               MO Center=  5.7D-02,  2.8D-02,  2.8D-04, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.333069   2 C  s                30      0.250831   6 C  s         
-     6      0.224666   1 C  s                45      0.192997  10 C  s         
-    11      0.170926   2 C  s                10     -0.162818   2 C  s         
+    15      0.333073   2 C  s                30      0.250866   6 C  s         
+     6      0.224653   1 C  s                45      0.192969  10 C  s         
+    11      0.170927   2 C  s                10     -0.162819   2 C  s         
+    41      0.111163  10 C  s                25     -0.104729   6 C  s         
+    26      0.103303   6 C  s                40     -0.100587  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.919439D-01
+ Vector    6  Occ=2.000000D+00  E=-6.919492D-01
               MO Center= -3.1D-01, -5.9D-01,  4.3D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.513673   1 C  s                30     -0.405005   6 C  s         
-     1     -0.167474   1 C  s                 2      0.158127   1 C  s         
+     6      0.513604   1 C  s                30     -0.405129   6 C  s         
+     1     -0.167453   1 C  s                 2      0.158105   1 C  s         
+    12     -0.146931   2 C  px               25      0.131919   6 C  s         
+    26     -0.123730   6 C  s                21      0.101957   4 H  s         
+    19      0.094509   3 H  s                23      0.094655   5 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.784477D-01
-              MO Center=  2.2D-01,  4.0D-01, -2.1D-02, r^2= 2.7D+00
+ Vector    7  Occ=2.000000D+00  E=-6.784479D-01
+              MO Center=  2.1D-01,  4.0D-01, -2.1D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.415407  10 C  s                30     -0.350394   6 C  s         
-     6     -0.208860   1 C  s                13      0.200209   2 C  py        
-    41      0.173704  10 C  s                40     -0.165338  10 C  s         
+    45      0.415415  10 C  s                30     -0.350245   6 C  s         
+     6     -0.209031   1 C  s                13      0.200224   2 C  py        
+    41      0.173712  10 C  s                40     -0.165347  10 C  s         
+    25      0.114283   6 C  s                26     -0.109523   6 C  s         
+    49      0.099061  11 H  s                51      0.092695  12 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.175318D-01
+ Vector    8  Occ=2.000000D+00  E=-5.175313D-01
               MO Center=  6.0D-02,  4.1D-01,  9.2D-03, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.471196   2 C  s                45     -0.275185  10 C  s         
-    43     -0.208168  10 C  py               30     -0.206186   6 C  s         
-     6     -0.186123   1 C  s                 3      0.151568   1 C  px        
-    27     -0.150185   6 C  px        
+    15      0.471199   2 C  s                45     -0.275180  10 C  s         
+    43     -0.208132  10 C  py               30     -0.206193   6 C  s         
+     6     -0.186132   1 C  s                 3      0.151578   1 C  px        
+    27     -0.150213   6 C  px               11      0.136690   2 C  s         
+    10     -0.133643   2 C  s                51     -0.126697  12 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.516342D-01
+ Vector    9  Occ=2.000000D+00  E=-4.516358D-01
               MO Center=  6.2D-02,  3.2D-01,  3.9D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.259873  10 C  px               12      0.191417   2 C  px        
-    46      0.165312  10 C  px                4     -0.164327   1 C  py        
-    28      0.153657   6 C  py        
+    42      0.259826  10 C  px               12      0.191411   2 C  px        
+    46      0.165275  10 C  px                4     -0.164324   1 C  py        
+    28      0.153661   6 C  py               16      0.144815   2 C  px        
+    49     -0.144126  11 H  s                51      0.134152  12 H  s         
+    34     -0.132142   7 H  s                30     -0.123872   6 C  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.449880D-01
-              MO Center=  7.5D-02,  1.8D-01, -3.0D-03, r^2= 3.4D+00
+ Vector   10  Occ=2.000000D+00  E=-4.449907D-01
+              MO Center=  7.6D-02,  1.8D-01, -3.1D-03, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.228377   2 C  py               43     -0.225912  10 C  py        
-    27      0.200096   6 C  px                3     -0.180777   1 C  px        
-    17      0.158130   2 C  py        
+    13      0.228358   2 C  py               43     -0.225918  10 C  py        
+    27      0.200087   6 C  px                3     -0.180743   1 C  px        
+    17      0.158125   2 C  py               36      0.149534   8 H  s         
+    45     -0.144121  10 C  s                21      0.139815   4 H  s         
+    31      0.138850   6 C  px               47     -0.127067  10 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.391663D-01
+ Vector   11  Occ=2.000000D+00  E=-4.391722D-01
               MO Center=  1.7D-01, -6.0D-01, -3.5D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.264280   6 C  pz                5      0.193859   1 C  pz        
-    33      0.191498   6 C  pz               38     -0.171251   9 H  s         
-    39     -0.150128   9 H  s         
+    29      0.264272   6 C  pz                5      0.193812   1 C  pz        
+    33      0.191493   6 C  pz               38     -0.171246   9 H  s         
+    39     -0.150119   9 H  s                14      0.141786   2 C  pz        
+     9      0.140549   1 C  pz               23      0.135738   5 H  s         
+    24      0.121035   5 H  s                34      0.113345   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.903026D-01
+ Vector   12  Occ=2.000000D+00  E=-3.903067D-01
               MO Center= -4.5D-01, -9.2D-01, -3.0D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.313578   1 C  pz                9      0.249588   1 C  pz        
-    29     -0.228292   6 C  pz               19     -0.201050   3 H  s         
-    33     -0.187025   6 C  pz               20     -0.185742   3 H  s         
+     5      0.313592   1 C  pz                9      0.249599   1 C  pz        
+    29     -0.228273   6 C  pz               19     -0.201059   3 H  s         
+    33     -0.187011   6 C  pz               20     -0.185751   3 H  s         
+    23      0.149746   5 H  s                34     -0.137002   7 H  s         
+    38      0.136050   9 H  s                24      0.134183   5 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.702933D-01
+ Vector   13  Occ=2.000000D+00  E=-3.702935D-01
               MO Center= -6.4D-01, -3.5D-02,  1.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.286487   1 C  py                8      0.227365   1 C  py        
-    21      0.197148   4 H  s                42      0.186360  10 C  px        
-    22      0.184174   4 H  s         
+     4      0.286458   1 C  py                8      0.227345   1 C  py        
+    21      0.197166   4 H  s                42      0.186355  10 C  px        
+    22      0.184192   4 H  s                23     -0.144172   5 H  s         
+    24     -0.142317   5 H  s                51      0.142756  12 H  s         
+    52      0.143025  12 H  s                27     -0.137545   6 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.561028D-01
+ Vector   14  Occ=2.000000D+00  E=-3.561094D-01
               MO Center=  6.8D-01, -3.4D-01, -4.5D-04, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.266693   6 C  py               13     -0.230822   2 C  py        
-    32      0.217817   6 C  py               43      0.203155  10 C  py        
-    37      0.195611   8 H  s                36      0.191653   8 H  s         
-     3      0.161986   1 C  px        
+    28      0.266683   6 C  py               13     -0.230870   2 C  py        
+    32      0.217807   6 C  py               43      0.203194  10 C  py        
+    37      0.195574   8 H  s                36      0.191623   8 H  s         
+     3      0.161963   1 C  px               17     -0.143148   2 C  py        
+    35     -0.139659   7 H  s                34     -0.128966   7 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.324420D-01
+ Vector   15  Occ=2.000000D+00  E=-3.324469D-01
               MO Center=  9.2D-02,  2.5D-01, -3.4D-03, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.286401   2 C  px                3     -0.212429   1 C  px        
-    27     -0.208847   6 C  px               16      0.201670   2 C  px        
-    28      0.183714   6 C  py               42     -0.183577  10 C  px        
-     7     -0.173926   1 C  px               50      0.173421  11 H  s         
-    31     -0.159560   6 C  px               46     -0.156170  10 C  px        
+    12      0.286393   2 C  px                3     -0.212431   1 C  px        
+    27     -0.208839   6 C  px               16      0.201659   2 C  px        
+    28      0.183702   6 C  py               42     -0.183605  10 C  px        
+     7     -0.173928   1 C  px               50      0.173425  11 H  s         
+    31     -0.159555   6 C  px               46     -0.156191  10 C  px        
 
- Vector   16  Occ=2.000000D+00  E=-2.400067D-01
+ Vector   16  Occ=2.000000D+00  E=-2.400041D-01
               MO Center=  3.7D-02,  6.3D-01, -3.2D-02, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.375905  10 C  pz               44      0.348174  10 C  pz        
-    18      0.315037   2 C  pz               14      0.308475   2 C  pz        
+    48      0.375889  10 C  pz               44      0.348158  10 C  pz        
+    18      0.315058   2 C  pz               14      0.308493   2 C  pz        
+    39      0.135465   9 H  s                20      0.127514   3 H  s         
+    24     -0.117037   5 H  s                35     -0.104620   7 H  s         
+    29     -0.092312   6 C  pz               38      0.091137   9 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.885805D-02
+ Vector   17  Occ=0.000000D+00  E= 3.885948D-02
               MO Center= -1.1D-02,  5.5D-01, -2.6D-02, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.639538  10 C  pz               18      0.633210   2 C  pz        
-    14      0.377587   2 C  pz               20      0.350374   3 H  s         
-    44     -0.336336  10 C  pz               39      0.276749   9 H  s         
-    24     -0.211035   5 H  s                35     -0.204985   7 H  s         
+    48     -0.639559  10 C  pz               18      0.633193   2 C  pz        
+    14      0.377580   2 C  pz               20      0.350372   3 H  s         
+    44     -0.336342  10 C  pz               39      0.276741   9 H  s         
+    24     -0.211040   5 H  s                35     -0.204993   7 H  s         
+     9      0.132348   1 C  pz                6     -0.081738   1 C  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.171061D-01
+ Vector   18  Occ=0.000000D+00  E= 1.171039D-01
               MO Center=  7.9D-02, -4.9D-01, -3.9D-02, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.247029   6 C  s                 6      1.212070   1 C  s         
-    39     -0.716185   9 H  s                24     -0.664705   5 H  s         
-    35     -0.660206   7 H  s                20     -0.639222   3 H  s         
-    45      0.615951  10 C  s                37     -0.605268   8 H  s         
-    22     -0.595648   4 H  s                52     -0.506708  12 H  s         
+    30      1.247116   6 C  s                 6      1.212038   1 C  s         
+    39     -0.716282   9 H  s                24     -0.664731   5 H  s         
+    35     -0.660282   7 H  s                20     -0.639246   3 H  s         
+    45      0.615840  10 C  s                37     -0.605233   8 H  s         
+    22     -0.595566   4 H  s                52     -0.506596  12 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.528555D-01
+ Vector   19  Occ=0.000000D+00  E= 1.528527D-01
               MO Center=  2.9D-01, -2.1D-01,  3.3D-03, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.880410   8 H  s                22      0.841459   4 H  s         
-    32     -0.728973   6 C  py               39     -0.677650   9 H  s         
-    35     -0.661478   7 H  s                 8     -0.648575   1 C  py        
-    52      0.560154  12 H  s                47     -0.476449  10 C  py        
-    24     -0.466623   5 H  s                45     -0.443994  10 C  s         
+    37      0.880560   8 H  s                22      0.841530   4 H  s         
+    32     -0.728966   6 C  py               39     -0.677602   9 H  s         
+    35     -0.661393   7 H  s                 8     -0.648512   1 C  py        
+    52      0.560143  12 H  s                47     -0.476467  10 C  py        
+    24     -0.466479   5 H  s                45     -0.443979  10 C  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.690217D-01
+ Vector   20  Occ=0.000000D+00  E= 1.690246D-01
               MO Center= -1.9D-01,  7.1D-01,  8.7D-02, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.013862  11 H  s                52     -0.925625  12 H  s         
-    46      0.844423  10 C  px               22      0.739656   4 H  s         
-     7      0.676746   1 C  px               37     -0.488054   8 H  s         
-    31      0.483374   6 C  px               24     -0.440452   5 H  s         
-    35      0.382964   7 H  s                16      0.344955   2 C  px        
+    50      1.013816  11 H  s                52     -0.925531  12 H  s         
+    46      0.844345  10 C  px               22      0.739665   4 H  s         
+     7      0.676764   1 C  px               37     -0.488051   8 H  s         
+    31      0.483398   6 C  px               24     -0.440556   5 H  s         
+    35      0.383080   7 H  s                16      0.345021   2 C  px        
 
- Vector   21  Occ=0.000000D+00  E= 1.825350D-01
+ Vector   21  Occ=0.000000D+00  E= 1.825308D-01
               MO Center= -2.1D-01, -9.1D-01,  1.9D-02, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.799101   1 C  s                30     -1.472286   6 C  s         
-    24     -0.981499   5 H  s                20     -0.854793   3 H  s         
-    39      0.776682   9 H  s                37      0.721085   8 H  s         
-    22     -0.644742   4 H  s                35      0.613705   7 H  s         
-     8     -0.300258   1 C  py               16      0.273488   2 C  px        
+     6      1.799017   1 C  s                30     -1.472273   6 C  s         
+    24     -0.981498   5 H  s                20     -0.854775   3 H  s         
+    39      0.776753   9 H  s                37      0.721191   8 H  s         
+    22     -0.644712   4 H  s                35      0.613546   7 H  s         
+     8     -0.300289   1 C  py               16      0.273450   2 C  px        
 
- Vector   22  Occ=0.000000D+00  E= 1.899558D-01
-              MO Center=  8.3D-02, -4.5D-01, -1.6D-01, r^2= 5.4D+00
+ Vector   22  Occ=0.000000D+00  E= 1.899525D-01
+              MO Center=  8.3D-02, -4.6D-01, -1.6D-01, r^2= 5.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.942316   6 C  pz               39      0.924613   9 H  s         
-    45      0.880511  10 C  s                35     -0.871230   7 H  s         
-    20      0.757287   3 H  s                 9      0.728902   1 C  pz        
-    24     -0.676405   5 H  s                52     -0.582496  12 H  s         
-    50     -0.540794  11 H  s                18     -0.468016   2 C  pz        
+    33      0.942684   6 C  pz               39      0.924796   9 H  s         
+    45      0.879526  10 C  s                35     -0.871781   7 H  s         
+    20      0.757507   3 H  s                 9      0.729129   1 C  pz        
+    24     -0.676575   5 H  s                52     -0.581989  12 H  s         
+    50     -0.540136  11 H  s                18     -0.468173   2 C  pz        
 
- Vector   23  Occ=0.000000D+00  E= 1.995327D-01
+ Vector   23  Occ=0.000000D+00  E= 1.995366D-01
               MO Center=  2.1D-01,  6.2D-01,  1.4D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.614816  10 C  s                50     -0.968390  11 H  s         
-    30     -0.954242   6 C  s                52     -0.923210  12 H  s         
-    37      0.745378   8 H  s                35      0.602142   7 H  s         
-     6     -0.569206   1 C  s                24      0.568295   5 H  s         
-     9     -0.537301   1 C  pz               33     -0.490828   6 C  pz        
+    45      1.615432  10 C  s                50     -0.968774  11 H  s         
+    30     -0.954483   6 C  s                52     -0.923663  12 H  s         
+    37      0.745527   8 H  s                35      0.601685   7 H  s         
+     6     -0.569607   1 C  s                24      0.567795   5 H  s         
+     9     -0.536664   1 C  pz               33     -0.490358   6 C  pz        
 
- Vector   24  Occ=0.000000D+00  E= 2.087436D-01
+ Vector   24  Occ=0.000000D+00  E= 2.087384D-01
               MO Center= -2.3D-01, -1.1D+00, -1.4D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.176981   3 H  s                 9      1.013412   1 C  pz        
-    39     -0.960167   9 H  s                35      0.905519   7 H  s         
-    33     -0.885280   6 C  pz               24     -0.865163   5 H  s         
-    15      0.356010   2 C  s                30     -0.297018   6 C  s         
-    22     -0.264812   4 H  s                 5      0.261778   1 C  pz        
+    20      1.177086   3 H  s                 9      1.013573   1 C  pz        
+    39     -0.959966   9 H  s                35      0.905355   7 H  s         
+    33     -0.885081   6 C  pz               24     -0.865355   5 H  s         
+    15      0.356044   2 C  s                30     -0.296990   6 C  s         
+    22     -0.264865   4 H  s                 5      0.261827   1 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.355331D-01
-              MO Center= -1.0D-01,  2.4D-01,  1.4D-01, r^2= 6.1D+00
+ Vector   25  Occ=0.000000D+00  E= 2.355341D-01
+              MO Center= -1.1D-01,  2.4D-01,  1.4D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.100945   4 H  s                37     -0.975093   8 H  s         
-     8     -0.863960   1 C  py               32      0.855877   6 C  py        
-    50     -0.854959  11 H  s                52      0.670829  12 H  s         
-    46     -0.629348  10 C  px               30      0.625236   6 C  s         
-    24     -0.613879   5 H  s                35      0.598222   7 H  s         
+    22      1.100965   4 H  s                37     -0.975003   8 H  s         
+     8     -0.863970   1 C  py               32      0.855881   6 C  py        
+    50     -0.855044  11 H  s                52      0.670819  12 H  s         
+    46     -0.629366  10 C  px               30      0.625380   6 C  s         
+    24     -0.613840   5 H  s                35      0.598158   7 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.570665D-01
+ Vector   26  Occ=0.000000D+00  E= 2.570589D-01
               MO Center= -7.8D-02, -3.6D-01, -3.0D-03, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.878804   2 C  s                30     -1.099984   6 C  s         
-     6     -1.086703   1 C  s                31      1.086448   6 C  px        
-     7     -0.991064   1 C  px               45     -0.743959  10 C  s         
-    17     -0.699288   2 C  py                8     -0.563263   1 C  py        
-    47      0.371487  10 C  py               39      0.368618   9 H  s         
+    15      2.878679   2 C  s                30     -1.099911   6 C  s         
+     6     -1.086655   1 C  s                31      1.086462   6 C  px        
+     7     -0.991026   1 C  px               45     -0.744036  10 C  s         
+    17     -0.699303   2 C  py                8     -0.563289   1 C  py        
+    47      0.371399  10 C  py               39      0.368633   9 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.449075D-01
+ Vector   27  Occ=0.000000D+00  E= 3.449036D-01
               MO Center=  1.2D-01,  2.0D-01, -5.1D-03, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.374923   2 C  px               46     -1.498647  10 C  px        
-    30     -1.270011   6 C  s                52      1.155371  12 H  s         
-     6      1.141434   1 C  s                50     -1.106161  11 H  s         
-     7      0.971946   1 C  px               31      0.970783   6 C  px        
-    32     -0.956449   6 C  py                8      0.905296   1 C  py        
+    16      2.374842   2 C  px               46     -1.498741  10 C  px        
+    30     -1.269898   6 C  s                52      1.155474  12 H  s         
+     6      1.141415   1 C  s                50     -1.106267  11 H  s         
+     7      0.971949   1 C  px               31      0.970712   6 C  px        
+    32     -0.956388   6 C  py                8      0.905273   1 C  py        
 
- Vector   28  Occ=0.000000D+00  E= 4.344464D-01
+ Vector   28  Occ=0.000000D+00  E= 4.344477D-01
               MO Center=  7.3D-02,  1.2D+00, -4.6D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.109079   2 C  py               45     -2.934476  10 C  s         
-    47      2.868178  10 C  py               15      2.339117   2 C  s         
-    31     -0.910527   6 C  px                7      0.842854   1 C  px        
-    37      0.653615   8 H  s                22      0.601544   4 H  s         
-     6      0.452364   1 C  s                 8     -0.444123   1 C  py        
+    17      3.109038   2 C  py               45     -2.934475  10 C  s         
+    47      2.868170  10 C  py               15      2.339169   2 C  s         
+    31     -0.910489   6 C  px                7      0.842830   1 C  px        
+    37      0.653601   8 H  s                22      0.601535   4 H  s         
+     6      0.452348   1 C  s                 8     -0.444118   1 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.496337D-01
+ Vector   29  Occ=0.000000D+00  E= 6.496289D-01
               MO Center= -2.3D-02, -6.1D-01,  3.3D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.635990   6 C  px                8      0.506826   1 C  py        
-     7     -0.485035   1 C  px               27     -0.470077   6 C  px        
-     3      0.432736   1 C  px               21     -0.361465   4 H  s         
-    36     -0.355499   8 H  s                15      0.339789   2 C  s         
-    43      0.322710  10 C  py                4     -0.310935   1 C  py        
+    31      0.636059   6 C  px                8      0.506779   1 C  py        
+     7     -0.485067   1 C  px               27     -0.470102   6 C  px        
+     3      0.432766   1 C  px               21     -0.361453   4 H  s         
+    36     -0.355506   8 H  s                15      0.339820   2 C  s         
+    43      0.322672  10 C  py                4     -0.310904   1 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.888653D-01
+              MO Center= -6.0D-01, -1.1D-01,  2.1D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.765250   1 C  px                8      0.711513   1 C  py        
+    46     -0.683693  10 C  px               32     -0.587798   6 C  py        
+     3     -0.500005   1 C  px               17      0.502057   2 C  py        
+     4     -0.479381   1 C  py               16      0.424198   2 C  px        
+     6      0.360688   1 C  s                28      0.352935   6 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.085864D-01
+              MO Center=  2.1D-01,  2.6D-01, -4.3D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.603390   6 C  px               44     -0.575454  10 C  pz        
+     9      0.565073   1 C  pz               48      0.566995  10 C  pz        
+    17     -0.524163   2 C  py               14     -0.468221   2 C  pz        
+    33      0.446560   6 C  pz               32     -0.377979   6 C  py        
+     5     -0.308155   1 C  pz               27     -0.301826   6 C  px        
+
+ Vector   32  Occ=0.000000D+00  E= 7.192728D-01
+              MO Center=  3.0D-01, -9.8D-02,  6.0D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.900552   2 C  py                7      0.747789   1 C  px        
+    31     -0.744207   6 C  px               15     -0.549301   2 C  s         
+    32      0.484129   6 C  py               28     -0.478605   6 C  py        
+    27      0.468357   6 C  px               45     -0.442754  10 C  s         
+    43      0.414209  10 C  py                3     -0.405919   1 C  px        
+
+ Vector   33  Occ=0.000000D+00  E= 7.676842D-01
+              MO Center=  1.2D-01, -4.2D-01,  6.5D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.136754   6 C  pz                9     -0.890443   1 C  pz        
+    29     -0.648342   6 C  pz                5      0.527649   1 C  pz        
+    17     -0.372001   2 C  py               38      0.343545   9 H  s         
+    19     -0.333365   3 H  s                23      0.308047   5 H  s         
+    48      0.277989  10 C  pz               30     -0.270165   6 C  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.179102D-01
+              MO Center=  1.4D-01,  4.7D-01,  5.9D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.857308   2 C  py               48      0.782359  10 C  pz        
+    44     -0.746474  10 C  pz               45     -0.689921  10 C  s         
+     8     -0.514508   1 C  py               33     -0.492742   6 C  pz        
+    18     -0.402933   2 C  pz               14      0.390360   2 C  pz        
+    32     -0.375317   6 C  py               30      0.372293   6 C  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.417016D-01
+              MO Center=  3.4D-01,  1.5D-01,  8.1D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.011891   2 C  px                7      0.675123   1 C  px        
+    12     -0.667072   2 C  px               45     -0.612881  10 C  s         
+    32     -0.573025   6 C  py               17      0.533253   2 C  py        
+    31      0.445594   6 C  px                6      0.430559   1 C  s         
+    36     -0.416017   8 H  s                49      0.392852  11 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.545740D-01
+              MO Center=  1.2D-01,  1.1D+00,  3.7D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51     -0.659452  12 H  s                16      0.632637   2 C  px        
+    47      0.601644  10 C  py                7      0.466157   1 C  px        
+    43     -0.463586  10 C  py               49     -0.465184  11 H  s         
+    13     -0.434571   2 C  py               45      0.412260  10 C  s         
+     8      0.395301   1 C  py               12     -0.392234   2 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.763773D-01
+              MO Center= -4.5D-01,  8.5D-02,  1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.483835   2 C  py               18      0.895786   2 C  pz        
+     8     -0.797941   1 C  py               31     -0.762091   6 C  px        
+    45     -0.756539  10 C  s                 9     -0.716865   1 C  pz        
+    30      0.695234   6 C  s                14     -0.530026   2 C  pz        
+    16     -0.471548   2 C  px                6      0.463243   1 C  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.320610D-01
+              MO Center= -3.6D-02, -3.0D-01, -9.8D-03, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.404976   6 C  pz                9      1.265624   1 C  pz        
+    17      1.176440   2 C  py               18     -1.164938   2 C  pz        
+    45     -0.865093  10 C  s                24     -0.702414   5 H  s         
+    35     -0.702823   7 H  s                 8     -0.687360   1 C  py        
+    29     -0.588060   6 C  pz                5     -0.540116   1 C  pz        
+
+ Vector   39  Occ=0.000000D+00  E= 9.788777D-01
+              MO Center= -2.5D-01, -7.9D-01, -6.1D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.233626   2 C  py               45     -0.824713  10 C  s         
+     8     -0.705629   1 C  py               20     -0.605659   3 H  s         
+    19      0.535994   3 H  s                 7      0.474351   1 C  px        
+    38      0.475489   9 H  s                13     -0.463635   2 C  py        
+    23      0.462102   5 H  s                35     -0.459026   7 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.923591D-01
+              MO Center=  3.6D-01, -7.6D-02, -3.7D-02, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.432837   2 C  px               32     -1.292555   6 C  py        
+     8      1.129259   1 C  py               37      0.934719   8 H  s         
+    46     -0.821581  10 C  px                6      0.793742   1 C  s         
+    31     -0.746510   6 C  px               52      0.698611  12 H  s         
+    22     -0.667817   4 H  s                30     -0.667338   6 C  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042029D+00
+              MO Center= -2.4D-01, -7.2D-01, -7.2D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.835755   3 H  s                18      0.705591   2 C  pz        
+    19     -0.633322   3 H  s                46      0.625870  10 C  px        
+    39      0.529225   9 H  s                52     -0.523999  12 H  s         
+    23      0.518114   5 H  s                35     -0.515060   7 H  s         
+    34      0.486452   7 H  s                24     -0.471584   5 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.057761D+00
+              MO Center= -4.7D-02,  7.7D-01,  7.7D-02, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.733575  10 C  px               52     -1.244417  12 H  s         
+    50      1.221617  11 H  s                42     -0.862351  10 C  px        
+    24      0.767288   5 H  s                 8      0.642765   1 C  py        
+    32     -0.626095   6 C  py               37      0.550593   8 H  s         
+    35     -0.520932   7 H  s                31     -0.399410   6 C  px        
+
+ Vector   43  Occ=0.000000D+00  E= 1.084695D+00
+              MO Center=  1.3D-01, -4.6D-01, -3.4D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.837060   9 H  s                36      0.709826   8 H  s         
+    20     -0.690355   3 H  s                16      0.654734   2 C  px        
+    21     -0.597904   4 H  s                38     -0.567748   9 H  s         
+    19      0.531616   3 H  s                37     -0.525464   8 H  s         
+    33      0.496589   6 C  pz                6      0.447378   1 C  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.087098D+00
+              MO Center= -1.6D-01, -8.5D-01,  2.0D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.817763   5 H  s                39      0.779529   9 H  s         
+    35     -0.745549   7 H  s                46     -0.747337  10 C  px        
+    23     -0.638575   5 H  s                34      0.632604   7 H  s         
+    20     -0.553180   3 H  s                21      0.538504   4 H  s         
+     9     -0.513270   1 C  pz               38     -0.478501   9 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.117427D+00
+              MO Center= -4.1D-01, -3.5D-02,  9.5D-02, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.123145   4 H  s                21     -0.778591   4 H  s         
+    36     -0.638432   8 H  s                45      0.624335  10 C  s         
+    50     -0.593590  11 H  s                 7      0.573627   1 C  px        
+    17     -0.562327   2 C  py                6     -0.550834   1 C  s         
+    37      0.543398   8 H  s                47      0.530096  10 C  py        
+
+ Vector   46  Occ=0.000000D+00  E= 1.144177D+00
+              MO Center=  7.1D-01, -2.2D-01, -6.7D-02, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.392422   2 C  py               31     -1.273642   6 C  px        
+    47      1.058909  10 C  py               37      1.021380   8 H  s         
+    52     -0.639160  12 H  s                35      0.584744   7 H  s         
+     6      0.563920   1 C  s                45     -0.527178  10 C  s         
+    50     -0.511242  11 H  s                38     -0.497646   9 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.166790D+00
+              MO Center= -2.0D-01, -8.4D-02,  4.9D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.938243   2 C  py               45     -1.530812  10 C  s         
+    47      1.432427  10 C  py                7      1.029692   1 C  px        
+    30      0.920131   6 C  s                13     -0.722519   2 C  py        
+    50     -0.648665  11 H  s                15      0.600977   2 C  s         
+    52     -0.550295  12 H  s                23     -0.537212   5 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.431430D+00
+              MO Center=  1.3D-02,  5.2D-01, -3.0D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      2.359048  10 C  s                41     -1.270058  10 C  s         
+    17     -0.984560   2 C  py               11     -0.928600   2 C  s         
+    15      0.883221   2 C  s                52     -0.634669  12 H  s         
+    50     -0.612076  11 H  s                 2     -0.555229   1 C  s         
+    30      0.518404   6 C  s                26     -0.510757   6 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.514105D+00
+              MO Center= -8.4D-03,  7.6D-01, -9.2D-03, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      4.053183   2 C  px               46     -2.861800  10 C  px        
+    30     -1.643046   6 C  s                 6      1.343159   1 C  s         
+    50     -0.816602  11 H  s                12     -0.802040   2 C  px        
+     8      0.774466   1 C  py               32     -0.745636   6 C  py        
+    51      0.690037  12 H  s                52      0.682543  12 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.756559D+00
+              MO Center=  5.2D-02,  3.6D-01, -4.0D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      3.554671  10 C  s                 6     -2.252656   1 C  s         
+    17     -1.860722   2 C  py               30     -1.782031   6 C  s         
+    15     -1.545019   2 C  s                41     -1.269767  10 C  s         
+    47     -1.179323  10 C  py                2      1.018612   1 C  s         
+    26      0.975511   6 C  s                11      0.650789   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.897368D+00
+              MO Center=  1.9D-01,  2.3D-02,  4.3D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.155564   2 C  s                30     -2.991047   6 C  s         
+    45     -2.503183  10 C  s                 6     -2.067544   1 C  s         
+    11     -1.657162   2 C  s                26      1.060354   6 C  s         
+    47      0.794388  10 C  py                2      0.720803   1 C  s         
+    32     -0.723519   6 C  py               41      0.533412  10 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.048099D+00
+              MO Center= -1.6D-01, -6.9D-01,  5.3D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.340692   1 C  s                30     -3.785473   6 C  s         
+    16      2.878392   2 C  px                2     -1.567106   1 C  s         
+    26      1.426428   6 C  s                46     -0.997916  10 C  px        
+     7      0.815038   1 C  px               31      0.708900   6 C  px        
+    32     -0.553882   6 C  py               15     -0.493215   2 C  s         
 
 
  center of mass
  --------------
- x =   0.01247746 y =   0.02831892 z =   0.02399902
+ x =   0.01248114 y =   0.02832744 z =   0.02399869
 
  moments of inertia (a.u.)
  ------------------
-         197.131524719587          -4.454105646427          16.251386899576
-          -4.454105646427         213.524674495145           5.997863755229
-          16.251386899576           5.997863755229         383.635085341073
+         197.132744970199          -4.453961879328          16.250752110018
+          -4.453961879328         213.523635975228           5.997267308044
+          16.250752110018           5.997267308044         383.635375367542
 
      Multipole analysis of the density
      ---------------------------------
@@ -47077,19 +76441,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.026542     -0.149404     -0.149404      0.272265
-     1   0 1 0     -0.191157      0.117401      0.117401     -0.425960
-     1   0 0 1     -0.021500     -0.308335     -0.308335      0.595170
+     1   1 0 0     -0.026553     -0.149456     -0.149456      0.272359
+     1   0 1 0     -0.190912      0.117416      0.117416     -0.425743
+     1   0 0 1     -0.021541     -0.308351     -0.308351      0.595161
 
-     2   2 0 0    -18.908619    -74.959970    -74.959970    131.011320
-     2   1 1 0      0.192795     -1.450339     -1.450339      3.093474
-     2   1 0 1     -0.075627      5.118494      5.118494    -10.312615
-     2   0 2 0    -19.469181    -68.734212    -68.734212    117.999243
-     2   0 1 1     -0.150454      1.795496      1.795496     -3.741447
-     2   0 0 2    -20.676003    -16.734049    -16.734049     12.792095
+     2   2 0 0    -18.908473    -74.959531    -74.959531    131.010589
+     2   1 1 0      0.192779     -1.450318     -1.450318      3.093416
+     2   1 0 1     -0.075637      5.118286      5.118286    -10.312208
+     2   0 2 0    -19.468583    -68.734187    -68.734187    117.999791
+     2   0 1 1     -0.150556      1.795296      1.795296     -3.741149
+     2   0 0 2    -20.675882    -16.734001    -16.734001     12.792121
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -47110,28 +76535,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.430493  -1.247363   0.259442    0.001146  -0.001697  -0.002324
-   2 C       0.016434   0.226436   0.107760    0.002486  -0.004802  -0.004403
-   3 H      -2.766851  -2.340943  -1.477912   -0.002262  -0.001395  -0.000308
-   4 H      -4.022873   0.029870   0.534083    0.003354  -0.000595  -0.000621
-   5 H      -2.374966  -2.601696   1.824131    0.000400   0.000399  -0.001574
-   6 C       2.343661  -1.362686  -0.144475    0.001335  -0.002359   0.005667
-   7 H       2.497672  -2.742484   1.410167    0.001979   0.004452   0.012166
-   8 H       4.077998  -0.238850  -0.176600    0.001045  -0.001706   0.000460
-   9 H       2.003426  -2.107890  -2.054584   -0.015703   0.020420  -0.004678
-  10 C       0.141811   2.722418  -0.097477    0.001571  -0.004871  -0.007638
-  11 H      -1.522404   3.881519   0.085931    0.004039  -0.005300   0.003721
-  12 H       1.951788   3.661681  -0.301548    0.000610  -0.002546  -0.000470
+   1 C      -2.430484  -1.247359   0.259434    0.001145  -0.001694  -0.002321
+   2 C       0.016438   0.226456   0.107742    0.002490  -0.004803  -0.004403
+   3 H      -2.766847  -2.340955  -1.477924   -0.002263  -0.001396  -0.000310
+   4 H      -4.022862   0.029869   0.534079    0.003354  -0.000595  -0.000620
+   5 H      -2.374945  -2.601694   1.824134    0.000399   0.000399  -0.001573
+   6 C       2.343662  -1.362688  -0.144469    0.001338  -0.002356   0.005672
+   7 H       2.497655  -2.742474   1.410191    0.001980   0.004451   0.012165
+   8 H       4.077985  -0.238855  -0.176604    0.001042  -0.001707   0.000460
+   9 H       2.003407  -2.107897  -2.054585   -0.015702   0.020418  -0.004682
+  10 C       0.141814   2.722440  -0.097458    0.001571  -0.004864  -0.007637
+  11 H      -1.522406   3.881503   0.085918    0.004040  -0.005302   0.003721
+  12 H       1.951782   3.661666  -0.301540    0.000606  -0.002549  -0.000471
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     2
- neb: final energy  -156.36542829421501     
+ neb: final energy  -156.36542778606758     
  neb: running bead                     3
 
                                  NWChem DFT Module
@@ -47141,6 +76566,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -47157,9 +76592,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -47188,7 +76623,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -47200,316 +76635,574 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    322.2
-   Time prior to 1st pass:    322.2
+   Time after variat. SCF:     56.4
+   Time prior to 1st pass:     56.4
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215554
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.936D+05 #integrals = 8.834D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1149533
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3374254245 -2.77D+02  5.38D-04  5.12D-04   323.0
- d= 0,ls=0.0,diis     2   -156.3375270845 -1.02D-04  1.73D-04  3.29D-05   323.3
- d= 0,ls=0.0,diis     3   -156.3375279169 -8.32D-07  7.77D-05  3.10D-05   323.6
- d= 0,ls=0.0,diis     4   -156.3375318028 -3.89D-06  9.64D-06  1.85D-07   323.9
- d= 0,ls=0.0,diis     5   -156.3375318169 -1.41D-08  5.27D-06  9.95D-08   324.2
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3375318296 -1.27D-08  1.40D-06  5.74D-09   324.5
- d= 0,ls=0.0,diis     7   -156.3375318304 -8.33D-10  2.84D-07  5.29D-11   324.8
+ d= 0,ls=0.0,diis     1   -156.3374243764 -2.77D+02  5.38D-04  5.13D-04    56.4
+ d= 0,ls=0.0,diis     2   -156.3375261539 -1.02D-04  1.72D-04  3.29D-05    56.5
+ d= 0,ls=0.0,diis     3   -156.3375270040 -8.50D-07  7.71D-05  3.08D-05    56.5
+ d= 0,ls=0.0,diis     4   -156.3375308641 -3.86D-06  8.59D-06  1.49D-07    56.5
+ d= 0,ls=0.0,diis     5   -156.3375308793 -1.52D-08  4.38D-06  5.85D-08    56.6
 
 
-         Total DFT energy =     -156.337531830424
-      One electron energy =     -447.460438236098
-           Coulomb energy =      195.002293208754
-    Exchange-Corr. energy =      -24.603636867747
- Nuclear repulsion energy =      120.724250064667
+         Total DFT energy =     -156.337530879254
+      One electron energy =     -447.460353219912
+           Coulomb energy =      195.002171319203
+    Exchange-Corr. energy =      -24.603639793506
+ Nuclear repulsion energy =      120.724290814961
 
- Numeric. integr. density =       31.999972641748
+ Numeric. integr. density =       31.999972642168
 
-     Total iterative time =      2.6s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009221D+01
+ Vector    1  Occ=2.000000D+00  E=-1.012656D+01
+              MO Center=  1.1D-02,  1.1D-01,  9.9D-02, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985245   2 C  s                11      0.111036   2 C  s         
+    15     -0.098238   2 C  s                45      0.033502  10 C  s         
+     1     -0.032885   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011641D+01
+              MO Center=  1.1D+00, -7.2D-01, -1.9D-02, r^2= 2.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.967360   6 C  s                 1     -0.192258   1 C  s         
+    26      0.110514   6 C  s                30     -0.091430   6 C  s         
+     6      0.028910   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011499D+01
+              MO Center= -1.2D+00, -6.9D-01,  1.5D-01, r^2= 2.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.966869   1 C  s                25      0.190851   6 C  s         
+     2      0.109897   1 C  s                 6     -0.091067   1 C  s         
+    10      0.036422   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009220D+01
               MO Center=  9.2D-02,  1.4D+00, -1.3D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985361  10 C  s         
+    40      0.985362  10 C  s                41      0.106924  10 C  s         
+    45     -0.082386  10 C  s                15      0.025671   2 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.173140D-01
-              MO Center=  1.1D-01, -5.0D-03, -1.0D-02, r^2= 1.7D+00
+ Vector    5  Occ=2.000000D+00  E=-8.173180D-01
+              MO Center=  1.1D-01, -5.0D-03, -1.1D-02, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.349151   2 C  s                30      0.254653   6 C  s         
-     6      0.206022   1 C  s                45      0.177111  10 C  s         
-    11      0.167853   2 C  s                10     -0.164245   2 C  s         
+    15      0.349155   2 C  s                30      0.254656   6 C  s         
+     6      0.206024   1 C  s                45      0.177098  10 C  s         
+    11      0.167854   2 C  s                10     -0.164246   2 C  s         
+    25     -0.107970   6 C  s                41      0.107553  10 C  s         
+    26      0.105861   6 C  s                40     -0.097057  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.946313D-01
+ Vector    6  Occ=2.000000D+00  E=-6.946346D-01
               MO Center= -5.4D-01, -5.5D-01,  8.5D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.548275   1 C  s                30     -0.336482   6 C  s         
-     1     -0.178774   1 C  s                 2      0.168883   1 C  s         
+     6      0.548271   1 C  s                30     -0.336496   6 C  s         
+     1     -0.178773   1 C  s                 2      0.168882   1 C  s         
+    12     -0.148373   2 C  px               25      0.110043   6 C  s         
+    21      0.107914   4 H  s                26     -0.102937   6 C  s         
+    23      0.101931   5 H  s                19      0.101252   3 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.760848D-01
+ Vector    7  Occ=2.000000D+00  E=-6.760845D-01
               MO Center=  3.5D-01,  4.2D-01, -3.5D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.416337  10 C  s                30      0.388107   6 C  s         
-    13     -0.201412   2 C  py               41     -0.172433  10 C  s         
-    40      0.165308  10 C  s         
+    45     -0.416332  10 C  s                30      0.388091   6 C  s         
+    13     -0.201420   2 C  py               41     -0.172435  10 C  s         
+    40      0.165310  10 C  s                25     -0.127203   6 C  s         
+     6      0.124766   1 C  s                26      0.122387   6 C  s         
+    49     -0.103310  11 H  s                51     -0.089404  12 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.167941D-01
+ Vector    8  Occ=2.000000D+00  E=-5.167926D-01
               MO Center=  1.8D-01,  2.6D-01,  2.9D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.474220   2 C  s                45     -0.267083  10 C  s         
-    30     -0.236268   6 C  s                43     -0.191855  10 C  py        
-     6     -0.186421   1 C  s                27     -0.163662   6 C  px        
-     3      0.150864   1 C  px        
+    15      0.474220   2 C  s                45     -0.267082  10 C  s         
+    30     -0.236273   6 C  s                43     -0.191837  10 C  py        
+     6     -0.186425   1 C  s                27     -0.163669   6 C  px        
+     3      0.150872   1 C  px               10     -0.127943   2 C  s         
+    11      0.127072   2 C  s                51     -0.122469  12 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.614531D-01
+ Vector    9  Occ=2.000000D+00  E=-4.614553D-01
               MO Center=  3.2D-01, -2.8D-01,  3.7D-03, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.212290   6 C  pz               42     -0.172205  10 C  px        
-    34      0.162294   7 H  s                33      0.160227   6 C  pz        
+    29      0.212316   6 C  pz               42     -0.172166  10 C  px        
+    34      0.162296   7 H  s                33      0.160244   6 C  pz        
+    12     -0.141023   2 C  px                4      0.133405   1 C  py        
+    35      0.122595   7 H  s                38     -0.117899   9 H  s         
+    14      0.117030   2 C  pz               19     -0.117377   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.454672D-01
-              MO Center=  7.7D-03,  2.5D-01,  4.3D-02, r^2= 3.3D+00
+ Vector   10  Occ=2.000000D+00  E=-4.454669D-01
+              MO Center=  7.6D-03,  2.5D-01,  4.3D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.236351  10 C  py               13      0.229119   2 C  py        
-     3     -0.186561   1 C  px               27      0.184630   6 C  px        
-    17      0.168811   2 C  py               45     -0.167023  10 C  s         
+    43     -0.236353  10 C  py               13      0.229113   2 C  py        
+     3     -0.186559   1 C  px               27      0.184617   6 C  px        
+    17      0.168811   2 C  py               45     -0.167048  10 C  s         
+    36      0.140917   8 H  s                21      0.138595   4 H  s         
+    47     -0.127871  10 C  py                7     -0.126397   1 C  px        
 
- Vector   11  Occ=2.000000D+00  E=-4.373073D-01
+ Vector   11  Occ=2.000000D+00  E=-4.373096D-01
               MO Center= -7.8D-02,  4.1D-02, -3.2D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.217682  10 C  px               29      0.173763   6 C  pz        
-     5      0.164502   1 C  pz        
+    42      0.217696  10 C  px               29      0.173735   6 C  pz        
+     5      0.164485   1 C  pz               23      0.145434   5 H  s         
+    46      0.144467  10 C  px               38     -0.141632   9 H  s         
+    12      0.136817   2 C  px               39     -0.135724   9 H  s         
+    49     -0.134747  11 H  s                 4     -0.133868   1 C  py        
 
- Vector   12  Occ=2.000000D+00  E=-3.933675D-01
+ Vector   12  Occ=2.000000D+00  E=-3.933719D-01
               MO Center= -6.4D-01, -7.8D-01, -6.7D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.311423   1 C  pz                9      0.248578   1 C  pz        
-    19     -0.216265   3 H  s                20     -0.201090   3 H  s         
-    29     -0.192181   6 C  pz               33     -0.164283   6 C  pz        
+     5      0.311427   1 C  pz                9      0.248581   1 C  pz        
+    19     -0.216268   3 H  s                20     -0.201091   3 H  s         
+    29     -0.192179   6 C  pz               33     -0.164281   6 C  pz        
+    38      0.121012   9 H  s                34     -0.120069   7 H  s         
+    23      0.113473   5 H  s                35     -0.101469   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.722203D-01
-              MO Center= -5.5D-01,  6.5D-03,  1.6D-01, r^2= 3.5D+00
+ Vector   13  Occ=2.000000D+00  E=-3.722206D-01
+              MO Center= -5.5D-01,  6.6D-03,  1.6D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.283189   1 C  py                8      0.224175   1 C  py        
-    42      0.201664  10 C  px               21      0.175547   4 H  s         
-    23     -0.170210   5 H  s                24     -0.168127   5 H  s         
-    22      0.160140   4 H  s                51      0.157166  12 H  s         
-    52      0.156748  12 H  s         
+     4      0.283178   1 C  py                8      0.224169   1 C  py        
+    42      0.201670  10 C  px               21      0.175543   4 H  s         
+    23     -0.170209   5 H  s                24     -0.168127   5 H  s         
+    22      0.160135   4 H  s                51      0.157170  12 H  s         
+    52      0.156751  12 H  s                13     -0.144962   2 C  py        
 
- Vector   14  Occ=2.000000D+00  E=-3.507785D-01
+ Vector   14  Occ=2.000000D+00  E=-3.507803D-01
               MO Center=  5.1D-01, -3.6D-01,  7.9D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.235406   1 C  px               37      0.217546   8 H  s         
-    36      0.199110   8 H  s                28      0.198036   6 C  py        
-    27      0.190191   6 C  px                7      0.179920   1 C  px        
-    13     -0.175762   2 C  py               12     -0.165948   2 C  px        
-    32      0.163624   6 C  py               31      0.155322   6 C  px        
+     3      0.235404   1 C  px               37      0.217544   8 H  s         
+    36      0.199111   8 H  s                28      0.198040   6 C  py        
+    27      0.190193   6 C  px                7      0.179918   1 C  px        
+    13     -0.175765   2 C  py               12     -0.165945   2 C  px        
+    32      0.163630   6 C  py               31      0.155324   6 C  px        
 
- Vector   15  Occ=2.000000D+00  E=-3.251560D-01
+ Vector   15  Occ=2.000000D+00  E=-3.251558D-01
               MO Center=  3.2D-01,  5.1D-02, -2.2D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.254383   6 C  py               12      0.249008   2 C  px        
-    32      0.202017   6 C  py               16      0.187480   2 C  px        
-    50      0.170851  11 H  s                27     -0.157979   6 C  px        
+    28      0.254385   6 C  py               12      0.249004   2 C  px        
+    32      0.202021   6 C  py               16      0.187475   2 C  px        
+    50      0.170857  11 H  s                27     -0.157975   6 C  px        
+    42     -0.149482  10 C  px               49      0.149135  11 H  s         
+    39     -0.143898   9 H  s                 3     -0.142325   1 C  px        
 
- Vector   16  Occ=2.000000D+00  E=-2.321556D-01
+ Vector   16  Occ=2.000000D+00  E=-2.321557D-01
               MO Center=  1.0D-01,  6.1D-01, -1.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.373898  10 C  pz               44      0.344605  10 C  pz        
-    18      0.312455   2 C  pz               14      0.291129   2 C  pz        
-    39      0.155125   9 H  s         
+    48      0.373890  10 C  pz               44      0.344599  10 C  pz        
+    18      0.312467   2 C  pz               14      0.291139   2 C  pz        
+    39      0.155125   9 H  s                29     -0.125846   6 C  pz        
+    20      0.122431   3 H  s                33     -0.112913   6 C  pz        
+    38      0.103753   9 H  s                24     -0.100697   5 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.764788D-02
+ Vector   17  Occ=0.000000D+00  E= 3.765017D-02
               MO Center= -4.0D-02,  5.1D-01, -8.0D-02, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.652576   2 C  pz               48     -0.621564  10 C  pz        
-    20      0.421432   3 H  s                14      0.377257   2 C  pz        
-    39      0.324779   9 H  s                44     -0.320042  10 C  pz        
-     6     -0.160719   1 C  s                 9      0.151590   1 C  pz        
-    24     -0.151349   5 H  s         
+    18      0.652573   2 C  pz               48     -0.621579  10 C  pz        
+    20      0.421435   3 H  s                14      0.377254   2 C  pz        
+    39      0.324772   9 H  s                44     -0.320047  10 C  pz        
+     6     -0.160710   1 C  s                 9      0.151599   1 C  pz        
+    24     -0.151361   5 H  s                45      0.139357  10 C  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.040823D-01
+ Vector   18  Occ=0.000000D+00  E= 1.040788D-01
               MO Center=  4.8D-01, -8.0D-01, -1.8D-01, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.267337   6 C  s                39     -0.958183   9 H  s         
-     6      0.893950   1 C  s                35     -0.746657   7 H  s         
-    24     -0.600189   5 H  s                20     -0.518135   3 H  s         
-    45      0.441816  10 C  s                32     -0.397393   6 C  py        
-    37     -0.363069   8 H  s                52     -0.358128  12 H  s         
+    30      1.267342   6 C  s                39     -0.958259   9 H  s         
+     6      0.893907   1 C  s                35     -0.746642   7 H  s         
+    24     -0.600178   5 H  s                20     -0.518138   3 H  s         
+    45      0.441751  10 C  s                32     -0.397416   6 C  py        
+    37     -0.363009   8 H  s                52     -0.358060  12 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.433276D-01
+ Vector   19  Occ=0.000000D+00  E= 1.433269D-01
               MO Center=  2.8D-01,  1.2D-01, -1.9D-03, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.974387   4 H  s                37      0.945925   8 H  s         
-     6     -0.872412   1 C  s                52      0.671563  12 H  s         
-    32     -0.580244   6 C  py               39     -0.579696   9 H  s         
-    45     -0.558422  10 C  s                31     -0.513680   6 C  px        
-    47     -0.494313  10 C  py               35     -0.421148   7 H  s         
+    22      0.974455   4 H  s                37      0.945937   8 H  s         
+     6     -0.872548   1 C  s                52      0.671534  12 H  s         
+    32     -0.580207   6 C  py               39     -0.579655   9 H  s         
+    45     -0.558417  10 C  s                31     -0.513690   6 C  px        
+    47     -0.494313  10 C  py               35     -0.421075   7 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.695558D-01
+ Vector   20  Occ=0.000000D+00  E= 1.695569D-01
               MO Center= -1.5D-01,  6.6D-01,  7.7D-02, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.017068  11 H  s                52     -0.877085  12 H  s         
-    22      0.847046   4 H  s                46      0.828062  10 C  px        
-     7      0.729028   1 C  px               37     -0.557784   8 H  s         
-    35      0.471562   7 H  s                31      0.443227   6 C  px        
-    33     -0.356678   6 C  pz               16      0.286467   2 C  px        
+    50      1.017008  11 H  s                52     -0.877067  12 H  s         
+    22      0.847052   4 H  s                46      0.828024  10 C  px        
+     7      0.729056   1 C  px               37     -0.557833   8 H  s         
+    35      0.471616   7 H  s                31      0.443246   6 C  px        
+    33     -0.356695   6 C  pz               16      0.286495   2 C  px        
 
- Vector   21  Occ=0.000000D+00  E= 1.761733D-01
+ Vector   21  Occ=0.000000D+00  E= 1.761694D-01
               MO Center= -2.3D-01, -1.1D+00,  2.0D-01, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.420007   5 H  s                 6     -1.211512   1 C  s         
-    39     -0.955032   9 H  s                30      0.923514   6 C  s         
-    33     -0.664203   6 C  pz                8      0.653072   1 C  py        
-    37     -0.622427   8 H  s                 9     -0.412593   1 C  pz        
-    20      0.389119   3 H  s                35      0.339943   7 H  s         
+    24      1.420026   5 H  s                 6     -1.211480   1 C  s         
+    39     -0.955025   9 H  s                30      0.923434   6 C  s         
+    33     -0.664226   6 C  pz                8      0.653088   1 C  py        
+    37     -0.622369   8 H  s                 9     -0.412615   1 C  pz        
+    20      0.389095   3 H  s                35      0.339999   7 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.824847D-01
+ Vector   22  Occ=0.000000D+00  E= 1.824833D-01
               MO Center= -1.6D-01, -6.1D-01, -1.1D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.388805   1 C  s                20     -1.142126   3 H  s         
-    35      1.072541   7 H  s                33     -0.729841   6 C  pz        
-    45     -0.661855  10 C  s                30     -0.609574   6 C  s         
-    52      0.567753  12 H  s                22     -0.560076   4 H  s         
-     9     -0.523982   1 C  pz               50      0.396351  11 H  s         
+     6      1.388767   1 C  s                20     -1.142182   3 H  s         
+    35      1.072559   7 H  s                33     -0.729840   6 C  pz        
+    45     -0.661721  10 C  s                30     -0.609671   6 C  s         
+    52      0.567701  12 H  s                22     -0.560000   4 H  s         
+     9     -0.524035   1 C  pz               50      0.396256  11 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.018758D-01
+ Vector   23  Occ=0.000000D+00  E= 2.018795D-01
               MO Center=  6.1D-01,  7.8D-01,  9.3D-02, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.675402  10 C  s                30     -1.257456   6 C  s         
-    50     -1.026060  11 H  s                52     -0.993126  12 H  s         
-    37      0.926099   8 H  s                35      0.654363   7 H  s         
-    33     -0.472169   6 C  pz               17     -0.464934   2 C  py        
-     6     -0.441252   1 C  s                47      0.372663  10 C  py        
+    45      1.675465  10 C  s                30     -1.257510   6 C  s         
+    50     -1.026093  11 H  s                52     -0.993187  12 H  s         
+    37      0.926115   8 H  s                35      0.654287   7 H  s         
+    33     -0.472100   6 C  pz               17     -0.464977   2 C  py        
+     6     -0.441295   1 C  s                47      0.372699  10 C  py        
 
- Vector   24  Occ=0.000000D+00  E= 2.104821D-01
+ Vector   24  Occ=0.000000D+00  E= 2.104805D-01
               MO Center= -6.8D-01, -9.4D-01, -1.3D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.314519   3 H  s                 9      1.134311   1 C  pz        
-    24     -0.822303   5 H  s                35      0.710154   7 H  s         
-    39     -0.687505   9 H  s                22     -0.654961   4 H  s         
-    33     -0.616341   6 C  pz               15      0.508357   2 C  s         
-    30     -0.498287   6 C  s                37      0.336860   8 H  s         
+    20      1.314484   3 H  s                 9      1.134309   1 C  pz        
+    24     -0.822349   5 H  s                35      0.710201   7 H  s         
+    39     -0.687513   9 H  s                22     -0.654940   4 H  s         
+    33     -0.616361   6 C  pz               15      0.508371   2 C  s         
+    30     -0.498255   6 C  s                37      0.336777   8 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.365693D-01
+ Vector   25  Occ=0.000000D+00  E= 2.365696D-01
               MO Center= -2.1D-01,  2.4D-01,  1.9D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.064437   4 H  s                50     -0.971749  11 H  s         
-     8     -0.857051   1 C  py               37     -0.840013   8 H  s         
-    32      0.822388   6 C  py               24     -0.728993   5 H  s         
-    30      0.694955   6 C  s                35      0.694739   7 H  s         
-    46     -0.648305  10 C  px               52      0.622476  12 H  s         
+    22      1.064440   4 H  s                50     -0.971784  11 H  s         
+     8     -0.857058   1 C  py               37     -0.840007   8 H  s         
+    32      0.822402   6 C  py               24     -0.728926   5 H  s         
+    30      0.695019   6 C  s                35      0.694705   7 H  s         
+    46     -0.648302  10 C  px               52      0.622461  12 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.608781D-01
+ Vector   26  Occ=0.000000D+00  E= 2.608734D-01
               MO Center= -1.9D-01, -3.7D-01,  4.3D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.885255   2 C  s                 6     -1.158973   1 C  s         
-    31      1.090070   6 C  px               30     -1.025649   6 C  s         
-     7     -1.013264   1 C  px               17     -0.721494   2 C  py        
-    45     -0.719386  10 C  s                 8     -0.640751   1 C  py        
-    47      0.361193  10 C  py               37     -0.352938   8 H  s         
+    15      2.885177   2 C  s                 6     -1.158944   1 C  s         
+    31      1.090071   6 C  px               30     -1.025608   6 C  s         
+     7     -1.013248   1 C  px               17     -0.721506   2 C  py        
+    45     -0.719408  10 C  s                 8     -0.640759   1 C  py        
+    47      0.361133  10 C  py               37     -0.352972   8 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.425833D-01
+ Vector   27  Occ=0.000000D+00  E= 3.425826D-01
               MO Center=  2.2D-01,  2.0D-01, -3.3D-02, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.354603   2 C  px               46     -1.483653  10 C  px        
-    30     -1.388826   6 C  s                52      1.187160  12 H  s         
-     6      1.121154   1 C  s                50     -1.076058  11 H  s         
-    31      1.041330   6 C  px                7      0.920976   1 C  px        
-    32     -0.918133   6 C  py                8      0.868065   1 C  py        
+    16      2.354553   2 C  px               46     -1.483711  10 C  px        
+    30     -1.388770   6 C  s                52      1.187226  12 H  s         
+     6      1.121124   1 C  s                50     -1.076116  11 H  s         
+    31      1.041312   6 C  px                7      0.920952   1 C  px        
+    32     -0.918098   6 C  py                8      0.868046   1 C  py        
 
- Vector   28  Occ=0.000000D+00  E= 4.244982D-01
+ Vector   28  Occ=0.000000D+00  E= 4.245030D-01
               MO Center=  9.9D-02,  1.1D+00, -1.2D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.061199   2 C  py               45     -2.968494  10 C  s         
-    47      2.773071  10 C  py               15      2.340678   2 C  s         
-    31     -0.879963   6 C  px                7      0.821327   1 C  px        
-    37      0.634714   8 H  s                22      0.534537   4 H  s         
-    48     -0.497850  10 C  pz                6      0.473535   1 C  s         
+    17      3.061200   2 C  py               45     -2.968539  10 C  s         
+    47      2.773105  10 C  py               15      2.340765   2 C  s         
+    31     -0.879938   6 C  px                7      0.821320   1 C  px        
+    37      0.634713   8 H  s                22      0.534528   4 H  s         
+    48     -0.497813  10 C  pz                6      0.473540   1 C  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.497377D-01
+ Vector   29  Occ=0.000000D+00  E= 6.497358D-01
               MO Center= -4.2D-02, -6.6D-01,  6.2D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.692252   6 C  px                8      0.577639   1 C  py        
-    27     -0.482300   6 C  px                7     -0.443351   1 C  px        
-     3      0.425753   1 C  px               15      0.365103   2 C  s         
-    21     -0.360519   4 H  s                36     -0.336843   8 H  s         
-     4     -0.320272   1 C  py               43      0.304725  10 C  py        
+    31      0.692272   6 C  px                8      0.577634   1 C  py        
+    27     -0.482305   6 C  px                7     -0.443377   1 C  px        
+     3      0.425775   1 C  px               15      0.365137   2 C  s         
+    21     -0.360513   4 H  s                36     -0.336845   8 H  s         
+     4     -0.320260   1 C  py               43      0.304698  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.814993D-01
+              MO Center= -7.2D-01, -1.6D-01,  4.6D-03, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.815031   1 C  px               17      0.699858   2 C  py        
+     8      0.624610   1 C  py               46     -0.585072  10 C  px        
+     3     -0.529430   1 C  px               32     -0.475957   6 C  py        
+     4     -0.453465   1 C  py               15     -0.445370   2 C  s         
+     6      0.425953   1 C  s                 9     -0.369442   1 C  pz        
+
+ Vector   31  Occ=0.000000D+00  E= 7.245284D-01
+              MO Center= -3.8D-01,  2.7D-01,  8.6D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.734839   1 C  pz               44     -0.620688  10 C  pz        
+    48      0.588286  10 C  pz               14     -0.517448   2 C  pz        
+     5     -0.421894   1 C  pz               19      0.369702   3 H  s         
+     8      0.300288   1 C  py               31      0.291589   6 C  px        
+     7      0.285262   1 C  px               33      0.262379   6 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.252651D-01
+              MO Center=  8.2D-01, -2.8D-01, -2.0D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.016479   2 C  py               31     -0.912566   6 C  px        
+    32      0.656152   6 C  py                7      0.630551   1 C  px        
+    28     -0.612120   6 C  py               15     -0.540096   2 C  s         
+    27      0.529367   6 C  px               45     -0.524081  10 C  s         
+    43      0.440981  10 C  py               30      0.428702   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.683085D-01
+              MO Center=  5.3D-01, -1.5D-01, -8.3D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.167530   6 C  pz               17     -0.790293   2 C  py        
+    29     -0.660714   6 C  pz               48      0.564129  10 C  pz        
+     9     -0.496336   1 C  pz               30     -0.497756   6 C  s         
+    38      0.438009   9 H  s                18     -0.435162   2 C  pz        
+    16      0.432395   2 C  px               46     -0.423301  10 C  px        
+
+ Vector   34  Occ=0.000000D+00  E= 8.005512D-01
+              MO Center= -1.9D-02,  1.9D-01,  5.7D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.169987   2 C  py               45     -0.857833  10 C  s         
+     8     -0.733730   1 C  py               44     -0.663397  10 C  pz        
+    48      0.526450  10 C  pz                9     -0.504128   1 C  pz        
+    30      0.454321   6 C  s                32     -0.392617   6 C  py        
+    46      0.385507  10 C  px                6      0.367507   1 C  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.380641D-01
+              MO Center=  5.7D-01, -2.1D-02,  2.2D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.869046   2 C  px               12     -0.629117   2 C  px        
+    18      0.618922   2 C  pz                9     -0.601775   1 C  pz        
+    31      0.495913   6 C  px               48     -0.464023  10 C  pz        
+    36     -0.442514   8 H  s                14     -0.431742   2 C  pz        
+    34     -0.389883   7 H  s                 7      0.376549   1 C  px        
+
+ Vector   36  Occ=0.000000D+00  E= 8.577258D-01
+              MO Center= -9.0D-03,  1.4D+00, -9.9D-03, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      0.703224  11 H  s                51      0.624768  12 H  s         
+    47     -0.562816  10 C  py               13      0.531826   2 C  py        
+    17     -0.506622   2 C  py               16      0.401845   2 C  px        
+     9      0.388699   1 C  pz               43      0.375801  10 C  py        
+    31      0.369745   6 C  px               18     -0.346376   2 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.689793D-01
+              MO Center= -4.2D-01, -1.0D-01,  1.9D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.929379   2 C  px               18     -0.822527   2 C  pz        
+     7      0.723699   1 C  px                8      0.581533   1 C  py        
+    14      0.558962   2 C  pz               31      0.555440   6 C  px        
+     9      0.474069   1 C  pz               12     -0.473008   2 C  px        
+    39     -0.385156   9 H  s                21      0.355338   4 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.293124D-01
+              MO Center= -3.3D-02, -4.1D-01, -1.1D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.392071   2 C  py               33      1.382288   6 C  pz        
+     9      1.134685   1 C  pz               45     -1.016181  10 C  s         
+    18     -0.949770   2 C  pz                8     -0.897437   1 C  py        
+    24     -0.740023   5 H  s                35     -0.742186   7 H  s         
+    39      0.637833   9 H  s                29     -0.622563   6 C  pz        
+
+ Vector   39  Occ=0.000000D+00  E= 9.834393D-01
+              MO Center=  1.2D-01, -2.0D-01, -1.7D-03, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.428778   2 C  px                8      1.178016   1 C  py        
+    32     -1.132379   6 C  py               37      0.883166   8 H  s         
+    46     -0.755064  10 C  px                6      0.725825   1 C  s         
+    30     -0.728322   6 C  s                52      0.723768  12 H  s         
+    31     -0.641619   6 C  px               22     -0.634548   4 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.881201D-01
+              MO Center=  1.8D-01, -5.6D-01, -2.2D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.117592   2 C  py               45     -0.813746  10 C  s         
+    32     -0.738130   6 C  py               35     -0.704864   7 H  s         
+    37      0.682673   8 H  s                46     -0.666339  10 C  px        
+    20     -0.617878   3 H  s                38      0.601677   9 H  s         
+     6      0.590831   1 C  s                16      0.584584   2 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.030292D+00
+              MO Center=  6.6D-03, -6.8D-01,  4.9D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.676517   2 C  pz               20      0.614199   3 H  s         
+    34      0.614699   7 H  s                35     -0.609916   7 H  s         
+    39      0.611188   9 H  s                22     -0.564503   4 H  s         
+     8      0.506023   1 C  py               23      0.460383   5 H  s         
+    19     -0.457483   3 H  s                38     -0.426055   9 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.059267D+00
+              MO Center= -1.7D-01,  3.6D-01,  1.0D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.542437  10 C  px               52     -1.129711  12 H  s         
+    50      1.111145  11 H  s                24      0.946463   5 H  s         
+    42     -0.772659  10 C  px               35     -0.683154   7 H  s         
+     8      0.602488   1 C  py               32     -0.586609   6 C  py        
+    37      0.514124   8 H  s                23     -0.462210   5 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.081250D+00
+              MO Center=  1.1D-01, -3.4D-01, -4.6D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -0.940417   9 H  s                20      0.918391   3 H  s         
+    19     -0.648861   3 H  s                36     -0.630432   8 H  s         
+    38      0.576915   9 H  s                16     -0.546999   2 C  px        
+     6     -0.543427   1 C  s                33     -0.537507   6 C  pz        
+    50      0.527570  11 H  s                52     -0.524151  12 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.088950D+00
+              MO Center= -7.8D-01, -4.0D-01,  2.9D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      0.956668  10 C  px               21     -0.819178   4 H  s         
+    23      0.655665   5 H  s                24     -0.638835   5 H  s         
+    22      0.635371   4 H  s                52     -0.589112  12 H  s         
+    42     -0.501189  10 C  px               31     -0.494302   6 C  px        
+    32     -0.453246   6 C  py               16      0.438130   2 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.123817D+00
+              MO Center= -6.3D-01, -6.6D-01,  3.1D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.180113   2 C  py               22     -1.149622   4 H  s         
+    31     -0.936243   6 C  px               45     -0.837768  10 C  s         
+     6      0.759928   1 C  s                 7     -0.728994   1 C  px        
+    34     -0.694653   7 H  s                21      0.679024   4 H  s         
+    35      0.618013   7 H  s                 3      0.612609   1 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.145164D+00
+              MO Center=  6.2D-01,  7.0D-01, -6.8D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.659725   2 C  py               47      1.560194  10 C  py        
+    50     -1.002649  11 H  s                31     -0.918958   6 C  px        
+    37      0.890251   8 H  s                52     -0.856116  12 H  s         
+    43     -0.650369  10 C  py               36     -0.587804   8 H  s         
+    32      0.510719   6 C  py               49      0.505681  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.175676D+00
+              MO Center=  3.9D-01, -4.3D-01, -6.1D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.523799   2 C  py               45     -1.587774  10 C  s         
+     7      0.909103   1 C  px               47      0.866199  10 C  py        
+    30      0.824069   6 C  s                15      0.732132   2 C  s         
+    16      0.724801   2 C  px               13     -0.623711   2 C  py        
+    37     -0.595737   8 H  s                36      0.567096   8 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.449692D+00
+              MO Center= -4.1D-02,  5.3D-01, -7.6D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      2.454182  10 C  s                41     -1.282488  10 C  s         
+    17     -1.034431   2 C  py               11     -0.901434   2 C  s         
+    15      0.793513   2 C  s                52     -0.715110  12 H  s         
+    16     -0.661389   2 C  px               30      0.658475   6 C  s         
+     2     -0.614085   1 C  s                50     -0.540334  11 H  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.491944D+00
+              MO Center=  1.6D-02,  8.2D-01, -5.1D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      3.849140   2 C  px               46     -2.793775  10 C  px        
+    30     -1.921771   6 C  s                 6      1.439713   1 C  s         
+    50     -0.901314  11 H  s                12     -0.751115   2 C  px        
+    51      0.716558  12 H  s                 8      0.665103   1 C  py        
+    49     -0.664249  11 H  s                45      0.611471  10 C  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.772432D+00
+              MO Center=  3.5D-02,  1.3D-01, -3.5D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45     -2.893570  10 C  s                 6      2.812299   1 C  s         
+    30      1.958001   6 C  s                17      1.598859   2 C  py        
+     2     -1.198860   1 C  s                41      1.102009  10 C  s         
+    26     -1.092929   6 C  s                47      1.042205  10 C  py        
+    16      0.654457   2 C  px               15      0.561041   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.848234D+00
+              MO Center=  4.7D-01,  8.1D-02,  9.6D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.013455   2 C  s                30     -3.329669   6 C  s         
+    45     -2.902398  10 C  s                11     -1.635046   2 C  s         
+    26      1.184549   6 C  s                16      1.052859   2 C  px        
+    47      0.882063  10 C  py               32     -0.825614   6 C  py        
+    41      0.682317  10 C  s                17      0.631012   2 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.050685D+00
+              MO Center= -3.5D-01, -6.1D-01,  5.7D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.413751   1 C  s                30     -2.762677   6 C  s         
+    16      2.242342   2 C  px               15     -1.977699   2 C  s         
+     2     -1.606758   1 C  s                26      1.213749   6 C  s         
+    45      0.879141  10 C  s                 7      0.825859   1 C  px        
+    11      0.743818   2 C  s                46     -0.595021  10 C  px        
 
 
  center of mass
  --------------
- x =   0.02504453 y =   0.00218666 z =   0.03371135
+ x =   0.02504477 y =   0.00218874 z =   0.03370730
 
  moments of inertia (a.u.)
  ------------------
-         193.995616116956          -8.550055838149          13.789840361087
-          -8.550055838149         212.275530296671          15.646458669730
-          13.789840361087          15.646458669730         376.268844737154
+         193.995931253434          -8.550430240786          13.789203051407
+          -8.550430240786         212.274979616560          15.645824785671
+          13.789203051407          15.645824785671         376.269116174046
 
      Multipole analysis of the density
      ---------------------------------
@@ -47518,19 +77211,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.053659     -0.323199     -0.323199      0.592740
-     1   0 1 0     -0.190664      0.450849      0.450849     -1.092363
-     1   0 0 1     -0.008718     -0.425782     -0.425782      0.842845
+     1   1 0 0     -0.053645     -0.323196     -0.323196      0.592746
+     1   0 1 0     -0.190529      0.450890      0.450890     -1.092309
+     1   0 0 1     -0.008707     -0.425724     -0.425724      0.842742
 
-     2   2 0 0    -19.016032    -73.984055    -73.984055    128.952079
-     2   1 1 0      0.385612     -2.854233     -2.854233      6.094079
-     2   1 0 1      0.115484      4.341120      4.341120     -8.566757
-     2   0 2 0    -19.892950    -67.240873    -67.240873    114.588796
-     2   0 1 1     -0.415169      4.743465      4.743465     -9.902100
-     2   0 0 2    -20.579699    -17.210389    -17.210389     13.841079
+     2   2 0 0    -19.015910    -73.983863    -73.983863    128.951817
+     2   1 1 0      0.385617     -2.854347     -2.854347      6.094311
+     2   1 0 1      0.115557      4.340955      4.340955     -8.566353
+     2   0 2 0    -19.892646    -67.240821    -67.240821    114.588996
+     2   0 1 1     -0.415313      4.743250      4.743250     -9.901812
+     2   0 0 2    -20.579688    -17.210329    -17.210329     13.840970
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -47551,28 +77305,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.405667  -1.299441   0.291762    0.002308  -0.003627  -0.004577
-   2 C       0.022745   0.203390   0.187116    0.006910  -0.011692  -0.013196
-   3 H      -2.792513  -2.289931  -1.498800   -0.003745  -0.002299  -0.000487
-   4 H      -3.971824  -0.026825   0.665869    0.006836  -0.000917  -0.001230
-   5 H      -2.328051  -2.744253   1.767671    0.000358   0.000275  -0.002521
-   6 C       2.344172  -1.360604  -0.049564    0.003633  -0.005267   0.015738
-   7 H       2.453947  -2.817324   1.472084    0.004081   0.005657   0.027783
-   8 H       4.093498  -0.255782   0.049265    0.003490  -0.001921   0.002366
-   9 H       1.770495  -1.576515  -2.119147   -0.036428   0.042188  -0.015879
-  10 C       0.174257   2.662180  -0.254529    0.002945  -0.008998  -0.015506
-  11 H      -1.456768   3.842703  -0.053688    0.008060  -0.009376   0.008045
-  12 H       2.010910   3.542415  -0.489121    0.001551  -0.004025  -0.000536
+   1 C      -2.405667  -1.299445   0.291747    0.002307  -0.003628  -0.004579
+   2 C       0.022741   0.203400   0.187092    0.006909  -0.011688  -0.013199
+   3 H      -2.792516  -2.289943  -1.498806   -0.003745  -0.002298  -0.000485
+   4 H      -3.971818  -0.026825   0.665868    0.006836  -0.000916  -0.001229
+   5 H      -2.328034  -2.744250   1.767672    0.000357   0.000274  -0.002520
+   6 C       2.344171  -1.360606  -0.049564    0.003632  -0.005267   0.015731
+   7 H       2.453936  -2.817308   1.472111    0.004081   0.005656   0.027784
+   8 H       4.093491  -0.255780   0.049262    0.003490  -0.001920   0.002366
+   9 H       1.770485  -1.576517  -2.119135   -0.036426   0.042189  -0.015874
+  10 C       0.174264   2.662188  -0.254511    0.002946  -0.009003  -0.015504
+  11 H      -1.456769   3.842696  -0.053705    0.008059  -0.009375   0.008045
+  12 H       2.010917   3.542405  -0.489112    0.001552  -0.004025  -0.000537
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     3
- neb: final energy  -156.33753183042384     
+ neb: final energy  -156.33753087925419     
  neb: running bead                     4
 
                                  NWChem DFT Module
@@ -47582,6 +77336,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -47598,9 +77362,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -47629,7 +77393,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -47641,331 +77405,582 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    325.4
-   Time prior to 1st pass:    325.4
+   Time after variat. SCF:     56.8
+   Time prior to 1st pass:     56.8
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215554
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.950D+05 #integrals = 8.866D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1149533
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
- Grid integrated density:      32.000032246930
+ Grid integrated density:      32.000032248734
  Requested integration accuracy:   0.10E-05
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2737126868 -2.77D+02  6.30D-04  6.19D-04   326.3
- Grid integrated density:      32.000032250744
+ d= 0,ls=0.0,diis     1   -156.2737101371 -2.77D+02  6.30D-04  6.20D-04    56.9
+ Grid integrated density:      32.000032252278
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     2   -156.2738486033 -1.36D-04  1.79D-04  2.46D-05   326.6
- Grid integrated density:      32.000032249690
+ d= 0,ls=0.0,diis     2   -156.2738462136 -1.36D-04  1.77D-04  2.45D-05    56.9
+ Grid integrated density:      32.000032251889
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     3   -156.2738489207 -3.17D-07  8.70D-05  2.85D-05   326.9
- Grid integrated density:      32.000032253329
+ d= 0,ls=0.0,diis     3   -156.2738465821 -3.69D-07  8.57D-05  2.81D-05    57.0
+ Grid integrated density:      32.000032254914
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     4   -156.2738525836 -3.66D-06  1.68D-05  5.29D-07   327.2
- Grid integrated density:      32.000032252734
+ d= 0,ls=0.0,diis     4   -156.2738501745 -3.59D-06  1.67D-05  4.91D-07    57.0
+ Grid integrated density:      32.000032254639
  Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     5   -156.2738526593 -7.57D-08  6.05D-06  6.18D-08   327.5
- Grid integrated density:      32.000032253413
- Requested integration accuracy:   0.10E-05
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2738526659 -6.69D-09  2.47D-06  2.13D-08   327.8
- Grid integrated density:      32.000032253237
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     7   -156.2738526689 -2.95D-09  6.45D-07  3.55D-10   328.1
+ d= 0,ls=0.0,diis     5   -156.2738502496 -7.51D-08  4.85D-06  3.21D-08    57.0
 
 
-         Total DFT energy =     -156.273852668898
-      One electron energy =     -447.433105141322
-           Coulomb energy =      194.940850130417
-    Exchange-Corr. energy =      -24.555932138738
- Nuclear repulsion energy =      120.774334480744
+         Total DFT energy =     -156.273850249567
+      One electron energy =     -447.433136271259
+           Coulomb energy =      194.940716435582
+    Exchange-Corr. energy =      -24.555918920457
+ Nuclear repulsion energy =      120.774488506568
 
- Numeric. integr. density =       32.000032253237
+ Numeric. integr. density =       32.000032254639
 
-     Total iterative time =      2.6s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.008572D+01
+ Vector    1  Occ=2.000000D+00  E=-1.013739D+01
+              MO Center=  2.9D-02,  7.8D-02,  8.8D-02, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985635   2 C  s                11      0.112649   2 C  s         
+    15     -0.101762   2 C  s                45      0.032533  10 C  s         
+    25     -0.029660   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.013101D+01
+              MO Center=  1.3D+00, -7.3D-01,  5.9D-02, r^2= 3.3D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985465   6 C  s                26      0.110336   6 C  s         
+    30     -0.083679   6 C  s                10      0.029614   2 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011873D+01
+              MO Center= -1.3D+00, -7.1D-01,  1.6D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.985887   1 C  s                 2      0.112515   1 C  s         
+     6     -0.094643   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.008570D+01
               MO Center=  1.1D-01,  1.4D+00, -2.2D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985481  10 C  s         
+    40      0.985481  10 C  s                41      0.107190  10 C  s         
+    45     -0.082676  10 C  s                15      0.025071   2 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.283584D-01
+ Vector    5  Occ=2.000000D+00  E=-8.283669D-01
               MO Center=  1.5D-01, -3.5D-02, -3.0D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.391634   2 C  s                30      0.231078   6 C  s         
-     6      0.189165   1 C  s                10     -0.168700   2 C  s         
-    11      0.165532   2 C  s                45      0.153796  10 C  s         
+    15      0.391638   2 C  s                30      0.231086   6 C  s         
+     6      0.189173   1 C  s                10     -0.168700   2 C  s         
+    11      0.165531   2 C  s                45      0.153773  10 C  s         
+    25     -0.106300   6 C  s                26      0.105314   6 C  s         
+    41      0.101847  10 C  s                40     -0.092555  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.983721D-01
+ Vector    6  Occ=2.000000D+00  E=-6.983813D-01
               MO Center= -6.7D-01, -5.3D-01,  1.1D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.563179   1 C  s                30     -0.271032   6 C  s         
-     1     -0.184493   1 C  s                 2      0.174649   1 C  s         
-    12     -0.150745   2 C  px        
+     6      0.563178   1 C  s                30     -0.271065   6 C  s         
+     1     -0.184491   1 C  s                 2      0.174649   1 C  s         
+    12     -0.150752   2 C  px               45     -0.116189  10 C  s         
+    21      0.110482   4 H  s                19      0.105554   3 H  s         
+    23      0.105745   5 H  s                25      0.091998   6 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.704424D-01
+ Vector    7  Occ=2.000000D+00  E=-6.704429D-01
               MO Center=  4.2D-01,  4.1D-01, -1.4D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.414532  10 C  s                30      0.400423   6 C  s         
-    13     -0.202913   2 C  py               41     -0.169073  10 C  s         
-    40      0.163458  10 C  s         
+    45     -0.414529  10 C  s                30      0.400397   6 C  s         
+    13     -0.202925   2 C  py               41     -0.169078  10 C  s         
+    40      0.163463  10 C  s                25     -0.133779   6 C  s         
+    26      0.130638   6 C  s                49     -0.105930  11 H  s         
+    34      0.087750   7 H  s                51     -0.086663  12 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.232312D-01
+ Vector    8  Occ=2.000000D+00  E=-5.232339D-01
               MO Center=  4.1D-01,  4.3D-02,  7.0D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.467850   2 C  s                30     -0.285326   6 C  s         
-    45     -0.267623  10 C  s                 6     -0.178840   1 C  s         
-    27     -0.176905   6 C  px               43     -0.159762  10 C  py        
+    15      0.467838   2 C  s                30     -0.285338   6 C  s         
+    45     -0.267615  10 C  s                 6     -0.178839   1 C  s         
+    27     -0.176916   6 C  px               43     -0.159729  10 C  py        
+     3      0.137707   1 C  px               36     -0.126652   8 H  s         
+    10     -0.114500   2 C  s                34     -0.109527   7 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.703103D-01
+ Vector    9  Occ=2.000000D+00  E=-4.703167D-01
               MO Center=  1.2D-01, -2.3D-01, -8.7D-03, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.173886  10 C  px               29     -0.172955   6 C  pz        
-    12      0.164956   2 C  px        
+    42      0.173851  10 C  px               29     -0.172972   6 C  pz        
+    12      0.164951   2 C  px                4     -0.147450   1 C  py        
+    34     -0.143492   7 H  s                16      0.134465   2 C  px        
+    33     -0.134617   6 C  pz               28      0.132808   6 C  py        
+    19      0.123431   3 H  s                15     -0.120099   2 C  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.473157D-01
+ Vector   10  Occ=2.000000D+00  E=-4.473178D-01
               MO Center=  1.7D-02,  1.7D-01,  6.5D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.222432  10 C  py               13      0.216430   2 C  py        
-    27      0.191939   6 C  px               45     -0.191810  10 C  s         
-    17      0.172348   2 C  py                3     -0.164886   1 C  px        
+    43     -0.222423  10 C  py               13      0.216409   2 C  py        
+    27      0.191924   6 C  px               45     -0.191846  10 C  s         
+    17      0.172342   2 C  py                3     -0.164882   1 C  px        
+     4      0.149014   1 C  py               21      0.140026   4 H  s         
+    36      0.140113   8 H  s                31      0.123082   6 C  px        
 
- Vector   11  Occ=2.000000D+00  E=-4.287909D-01
-              MO Center= -4.5D-01, -1.0D-01,  7.4D-03, r^2= 3.1D+00
+ Vector   11  Occ=2.000000D+00  E=-4.287964D-01
+              MO Center= -4.5D-01, -1.0D-01,  7.5D-03, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.251584   1 C  pz                9      0.193686   1 C  pz        
-    42      0.181150  10 C  px               23      0.158230   5 H  s         
+     5      0.251588   1 C  pz                9      0.193693   1 C  pz        
+    42      0.181143  10 C  px               23      0.158237   5 H  s         
+    49     -0.135954  11 H  s                24      0.134888   5 H  s         
+    46      0.123458  10 C  px               14      0.121794   2 C  pz        
+    39     -0.120898   9 H  s                19     -0.120011   3 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.893632D-01
+ Vector   12  Occ=2.000000D+00  E=-3.893711D-01
               MO Center= -4.7D-01, -3.5D-01, -8.0D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.224123   1 C  pz               19     -0.183187   3 H  s         
-     9      0.182188   1 C  pz               29     -0.176825   6 C  pz        
-    43      0.175280  10 C  py               20     -0.171220   3 H  s         
-     4      0.161438   1 C  py               33     -0.157573   6 C  pz        
+     5      0.224125   1 C  pz               19     -0.183189   3 H  s         
+     9      0.182189   1 C  pz               29     -0.176825   6 C  pz        
+    43      0.175287  10 C  py               20     -0.171217   3 H  s         
+     4      0.161450   1 C  py               33     -0.157573   6 C  pz        
+    13     -0.149361   2 C  py               21      0.143218   4 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.730629D-01
+ Vector   13  Occ=2.000000D+00  E=-3.730651D-01
               MO Center= -2.9D-01,  1.3D-02,  1.5D-01, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.244210   1 C  py               42      0.222517  10 C  px        
-     8      0.195095   1 C  py               23     -0.173450   5 H  s         
-    24     -0.167736   5 H  s                51      0.160215  12 H  s         
-    46      0.156081  10 C  px               21      0.155119   4 H  s         
-    52      0.154892  12 H  s         
+     4      0.244182   1 C  py               42      0.222525  10 C  px        
+     8      0.195075   1 C  py               23     -0.173438   5 H  s         
+    24     -0.167723   5 H  s                51      0.160215  12 H  s         
+    46      0.156084  10 C  px               21      0.155116   4 H  s         
+    52      0.154889  12 H  s                22      0.139689   4 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.523293D-01
+ Vector   14  Occ=2.000000D+00  E=-3.523349D-01
               MO Center=  3.0D-01, -1.9D-01,  9.4D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.255343   1 C  px               12     -0.201213   2 C  px        
-    37      0.200762   8 H  s                 7      0.198991   1 C  px        
-    27      0.195544   6 C  px               36      0.176492   8 H  s         
-    31      0.151065   6 C  px        
+     3      0.255331   1 C  px               12     -0.201196   2 C  px        
+    37      0.200754   8 H  s                 7      0.198979   1 C  px        
+    27      0.195531   6 C  px               36      0.176487   8 H  s         
+    31      0.151057   6 C  px               13     -0.147053   2 C  py        
+    28      0.140701   6 C  py               52      0.139288  12 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.260951D-01
+ Vector   15  Occ=2.000000D+00  E=-3.260965D-01
               MO Center=  3.4D-01, -1.5D-01, -4.2D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.249344   6 C  py               12      0.205476   2 C  px        
-    32      0.195407   6 C  py               39     -0.184691   9 H  s         
-    14      0.165564   2 C  pz               16      0.158979   2 C  px        
+    28      0.249352   6 C  py               12      0.205476   2 C  px        
+    32      0.195419   6 C  py               39     -0.184689   9 H  s         
+    14      0.165565   2 C  pz               16      0.158975   2 C  px        
+    35     -0.143021   7 H  s                18      0.141778   2 C  pz        
+    27     -0.132307   6 C  px               50      0.129811  11 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.053542D-01
+ Vector   16  Occ=2.000000D+00  E=-2.053533D-01
               MO Center=  3.3D-01,  4.6D-01, -2.2D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.387687  10 C  pz               44      0.338731  10 C  pz        
-    18      0.276735   2 C  pz               33     -0.233870   6 C  pz        
-    14      0.226924   2 C  pz               39      0.210073   9 H  s         
-    29     -0.191604   6 C  pz        
+    48      0.387677  10 C  pz               44      0.338724  10 C  pz        
+    18      0.276756   2 C  pz               33     -0.233874   6 C  pz        
+    14      0.226938   2 C  pz               39      0.210060   9 H  s         
+    29     -0.191607   6 C  pz               32     -0.134689   6 C  py        
+    28     -0.131118   6 C  py               30      0.119088   6 C  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.400004D-02
+ Vector   17  Occ=0.000000D+00  E= 3.400553D-02
               MO Center= -1.9D-02,  3.6D-01, -2.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.693466   2 C  pz               48     -0.561322  10 C  pz        
-    39      0.517814   9 H  s                20      0.467253   3 H  s         
-    14      0.379388   2 C  pz               44     -0.280278  10 C  pz        
-     6     -0.200996   1 C  s                45      0.178739  10 C  s         
-     9      0.161007   1 C  pz        
+    18      0.693492   2 C  pz               48     -0.561402  10 C  pz        
+    39      0.517510   9 H  s                20      0.467224   3 H  s         
+    14      0.379399   2 C  pz               44     -0.280321  10 C  pz        
+     6     -0.200914   1 C  s                45      0.178787  10 C  s         
+     9      0.161017   1 C  pz               22     -0.117116   4 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 4.562175D-02
+ Vector   18  Occ=0.000000D+00  E= 4.561471D-02
               MO Center=  8.7D-01, -6.7D-01, -5.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.017512   9 H  s                30     -0.921890   6 C  s         
-    33      0.475678   6 C  pz               35      0.474959   7 H  s         
-    32      0.315419   6 C  py                6     -0.274409   1 C  s         
-    45     -0.239424  10 C  s                24      0.234235   5 H  s         
-    29      0.226043   6 C  pz               15     -0.201507   2 C  s         
+    39      1.017695   9 H  s                30     -0.921906   6 C  s         
+    33      0.475662   6 C  pz               35      0.474956   7 H  s         
+    32      0.315425   6 C  py                6     -0.274480   1 C  s         
+    45     -0.239345  10 C  s                24      0.234198   5 H  s         
+    29      0.226027   6 C  pz               15     -0.201512   2 C  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.335739D-01
+ Vector   19  Occ=0.000000D+00  E= 1.335722D-01
               MO Center= -1.1D-01,  5.9D-02,  1.3D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.389133   1 C  s                22     -0.920426   4 H  s         
-    37     -0.853333   8 H  s                52     -0.711178  12 H  s         
-    24     -0.648635   5 H  s                45      0.623631  10 C  s         
-    31      0.514899   6 C  px               30      0.505968   6 C  s         
-    47      0.498987  10 C  py               20     -0.457563   3 H  s         
+     6      1.389215   1 C  s                22     -0.920470   4 H  s         
+    37     -0.853365   8 H  s                52     -0.711086  12 H  s         
+    24     -0.648700   5 H  s                45      0.623515  10 C  s         
+    31      0.514908   6 C  px               30      0.505972   6 C  s         
+    47      0.498943  10 C  py               20     -0.457574   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.614999D-01
+ Vector   20  Occ=0.000000D+00  E= 1.614936D-01
               MO Center=  5.1D-01, -8.8D-01,  4.2D-01, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.160239   7 H  s                24      0.920088   5 H  s         
-    37     -0.779225   8 H  s                33     -0.726431   6 C  pz        
-    32      0.706291   6 C  py                8      0.659644   1 C  py        
-    39     -0.504959   9 H  s                 9     -0.329916   1 C  pz        
-    22     -0.326481   4 H  s                52     -0.299462  12 H  s         
+    35      1.160168   7 H  s                24      0.920342   5 H  s         
+    37     -0.779136   8 H  s                33     -0.726439   6 C  pz        
+    32      0.706285   6 C  py                8      0.659760   1 C  py        
+    39     -0.505015   9 H  s                 9     -0.330024   1 C  pz        
+    22     -0.326748   4 H  s                52     -0.299192  12 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.691014D-01
+ Vector   21  Occ=0.000000D+00  E= 1.690998D-01
               MO Center= -6.6D-01,  3.5D-01,  1.9D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.014101   4 H  s                50      0.896978  11 H  s         
-    52     -0.824768  12 H  s                 7      0.803543   1 C  px        
-    24     -0.788191   5 H  s                46      0.744909  10 C  px        
-     8     -0.456947   1 C  py               31      0.346967   6 C  px        
-    16      0.294024   2 C  px               37     -0.255804   8 H  s         
+    22      1.014021   4 H  s                50      0.897017  11 H  s         
+    52     -0.824741  12 H  s                 7      0.803611   1 C  px        
+    24     -0.787985   5 H  s                46      0.744893  10 C  px        
+     8     -0.456779   1 C  py               31      0.347040   6 C  px        
+    16      0.294111   2 C  px               37     -0.256063   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.797353D-01
+ Vector   22  Occ=0.000000D+00  E= 1.797305D-01
               MO Center= -2.2D-01, -7.3D-01,  7.3D-03, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.700567   1 C  s                20     -1.130176   3 H  s         
-    30     -0.967397   6 C  s                35      0.863717   7 H  s         
-    24     -0.729420   5 H  s                37      0.626619   8 H  s         
-    45     -0.499518  10 C  s                52      0.481003  12 H  s         
-    33     -0.466828   6 C  pz               22     -0.445649   4 H  s         
+     6      1.700453   1 C  s                20     -1.130127   3 H  s         
+    30     -0.967533   6 C  s                35      0.863795   7 H  s         
+    24     -0.729332   5 H  s                37      0.626790   8 H  s         
+    45     -0.499345  10 C  s                52      0.481004  12 H  s         
+    33     -0.466891   6 C  pz               22     -0.445661   4 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.010429D-01
+ Vector   23  Occ=0.000000D+00  E= 2.010442D-01
               MO Center=  7.0D-01,  4.3D-01,  4.4D-02, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.507828   6 C  s                45     -1.405012  10 C  s         
-    37     -0.988805   8 H  s                50      0.926473  11 H  s         
-    52      0.897241  12 H  s                35     -0.742815   7 H  s         
-    15     -0.560840   2 C  s                20     -0.552707   3 H  s         
-    17      0.463945   2 C  py               47     -0.441287  10 C  py        
+    30      1.507752   6 C  s                45     -1.404586  10 C  s         
+    37     -0.988646   8 H  s                50      0.926207  11 H  s         
+    52      0.897091  12 H  s                35     -0.742801   7 H  s         
+    15     -0.561218   2 C  s                20     -0.553403   3 H  s         
+    17      0.463969   2 C  py               47     -0.441300  10 C  py        
 
- Vector   24  Occ=0.000000D+00  E= 2.088359D-01
+ Vector   24  Occ=0.000000D+00  E= 2.088350D-01
               MO Center= -1.0D+00, -3.4D-01, -1.3D-01, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.282978   3 H  s                 9      1.164141   1 C  pz        
-    45     -1.107481  10 C  s                22     -0.824766   4 H  s         
-    24     -0.816735   5 H  s                50      0.612627  11 H  s         
-    52      0.558680  12 H  s                15      0.438600   2 C  s         
-    18     -0.416200   2 C  pz               39     -0.342355   9 H  s         
+    20      1.282719   3 H  s                 9      1.163939   1 C  pz        
+    45     -1.108190  10 C  s                22     -0.824652   4 H  s         
+    24     -0.816649   5 H  s                50      0.613051  11 H  s         
+    52      0.559178  12 H  s                15      0.438305   2 C  s         
+    18     -0.416167   2 C  pz               39     -0.342339   9 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.408313D-01
+ Vector   25  Occ=0.000000D+00  E= 2.408297D-01
               MO Center= -9.6D-02,  3.0D-01,  2.0D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.058272  11 H  s                22     -0.940858   4 H  s         
-    37      0.833039   8 H  s                32     -0.817308   6 C  py        
-     8      0.811827   1 C  py               24      0.770807   5 H  s         
-    35     -0.738871   7 H  s                46      0.736168  10 C  px        
-    52     -0.715439  12 H  s                30     -0.568650   6 C  s         
+    50      1.058306  11 H  s                22     -0.940867   4 H  s         
+    37      0.833021   8 H  s                32     -0.817284   6 C  py        
+     8      0.811895   1 C  py               24      0.770695   5 H  s         
+    35     -0.738835   7 H  s                46      0.736156  10 C  px        
+    52     -0.715441  12 H  s                30     -0.568639   6 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.561087D-01
+ Vector   26  Occ=0.000000D+00  E= 2.561016D-01
               MO Center= -3.0D-01, -3.6D-01,  1.4D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.873831   2 C  s                 6     -1.232854   1 C  s         
-     7     -1.046238   1 C  px               31      1.010454   6 C  px        
-    30     -0.847151   6 C  s                45     -0.743278  10 C  s         
-    17     -0.687675   2 C  py                8     -0.652706   1 C  py        
-    50      0.438876  11 H  s                37     -0.353387   8 H  s         
+    15      2.873753   2 C  s                 6     -1.232749   1 C  s         
+     7     -1.046239   1 C  px               31      1.010464   6 C  px        
+    30     -0.847199   6 C  s                45     -0.743346  10 C  s         
+    17     -0.687705   2 C  py                8     -0.652608   1 C  py        
+    50      0.439068  11 H  s                37     -0.353329   8 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.470951D-01
+ Vector   27  Occ=0.000000D+00  E= 3.470937D-01
               MO Center=  3.5D-01,  1.5D-01, -2.0D-02, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.388292   2 C  px               30     -1.492371   6 C  s         
-    46     -1.425322  10 C  px               52      1.142230  12 H  s         
-    31      1.135635   6 C  px                6      1.045897   1 C  s         
-    32     -1.034484   6 C  py               50     -1.016135  11 H  s         
-    15      0.878208   2 C  s                 7      0.858696   1 C  px        
+    16      2.388251   2 C  px               30     -1.492323   6 C  s         
+    46     -1.425415  10 C  px               52      1.142323  12 H  s         
+    31      1.135605   6 C  px                6      1.045884   1 C  s         
+    32     -1.034437   6 C  py               50     -1.016235  11 H  s         
+    15      0.878077   2 C  s                 7      0.858681   1 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 4.163763D-01
+ Vector   28  Occ=0.000000D+00  E= 4.163826D-01
               MO Center=  1.3D-01,  1.1D+00, -1.7D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.984263   2 C  py               45     -2.855504  10 C  s         
-    47      2.621704  10 C  py               15      2.133481   2 C  s         
-    31     -0.976284   6 C  px                7      0.777064   1 C  px        
-    37      0.674024   8 H  s                18     -0.622224   2 C  pz        
-    48     -0.619080  10 C  pz               22      0.490669   4 H  s         
+    17      2.984285   2 C  py               45     -2.855567  10 C  s         
+    47      2.621773  10 C  py               15      2.133617   2 C  s         
+    31     -0.976223   6 C  px                7      0.777073   1 C  px        
+    37      0.674008   8 H  s                18     -0.622170   2 C  pz        
+    48     -0.619018  10 C  pz               22      0.490673   4 H  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.482831D-01
+ Vector   29  Occ=0.000000D+00  E= 6.482785D-01
               MO Center= -9.9D-02, -5.9D-01,  8.5D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.628143   6 C  px                8      0.595906   1 C  py        
-    27     -0.483427   6 C  px                7     -0.400724   1 C  px        
-     3      0.397989   1 C  px               21     -0.367540   4 H  s         
-     4     -0.341265   1 C  py               43      0.339652  10 C  py        
-    23      0.308012   5 H  s                36     -0.304820   8 H  s         
+    31      0.628172   6 C  px                8      0.595893   1 C  py        
+    27     -0.483442   6 C  px                7     -0.400795   1 C  px        
+     3      0.398042   1 C  px               21     -0.367534   4 H  s         
+     4     -0.341242   1 C  py               43      0.339606  10 C  py        
+    23      0.307987   5 H  s                36     -0.304822   8 H  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.752838D-01
+              MO Center= -6.6D-01, -2.6D-01, -3.9D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.780989   1 C  px               46     -0.595289  10 C  px        
+     8      0.563852   1 C  py               17      0.562416   2 C  py        
+     3     -0.532423   1 C  px               32     -0.528674   6 C  py        
+     9     -0.482168   1 C  pz               15     -0.431749   2 C  s         
+     4     -0.411573   1 C  py                6      0.409871   1 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.206387D-01
+              MO Center=  1.0D-02, -1.6D-01,  1.3D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.728271   1 C  px               17      0.725087   2 C  py        
+    15     -0.572748   2 C  s                31     -0.568921   6 C  px        
+     9      0.477691   1 C  pz               28     -0.440746   6 C  py        
+    32      0.403643   6 C  py                3     -0.399585   1 C  px        
+    44     -0.400025  10 C  pz               14     -0.364657   2 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.374526D-01
+              MO Center=  2.5D-01, -3.5D-01,  6.4D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.723220   6 C  px                9      0.653515   1 C  pz        
+    32     -0.473783   6 C  py               14     -0.439929   2 C  pz        
+    17     -0.436724   2 C  py               28      0.420636   6 C  py        
+    27     -0.408804   6 C  px                5     -0.398325   1 C  pz        
+    39      0.371624   9 H  s                18      0.340115   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.878096D-01
+              MO Center=  4.4D-01,  6.3D-01, -5.1D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.938614  10 C  pz               18     -0.815172   2 C  pz        
+    44     -0.700385  10 C  pz               17     -0.668826   2 C  py        
+    38      0.542888   9 H  s                39     -0.530204   9 H  s         
+    14      0.464829   2 C  pz               46     -0.437969  10 C  px        
+     8      0.333521   1 C  py               16      0.315568   2 C  px        
+
+ Vector   34  Occ=0.000000D+00  E= 7.924962D-01
+              MO Center=  6.1D-02,  8.5D-02,  8.0D-03, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.101658   2 C  py                8     -0.739561   1 C  py        
+     9     -0.666970   1 C  pz               45     -0.651139  10 C  s         
+    44     -0.600557  10 C  pz               46      0.438171  10 C  px        
+    48      0.383842  10 C  pz               30      0.366279   6 C  s         
+     6      0.343919   1 C  s                 4      0.342189   1 C  py        
+
+ Vector   35  Occ=0.000000D+00  E= 8.062869D-01
+              MO Center=  8.6D-01, -2.6D-01,  2.2D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.211325   6 C  pz               29     -0.793851   6 C  pz        
+    39      0.787258   9 H  s                31      0.567796   6 C  px        
+    17     -0.548941   2 C  py               45      0.548745  10 C  s         
+     9     -0.460705   1 C  pz               34     -0.331524   7 H  s         
+    43     -0.332035  10 C  py                7     -0.286814   1 C  px        
+
+ Vector   36  Occ=0.000000D+00  E= 8.510003D-01
+              MO Center= -1.2D-01,  3.4D-01,  1.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.247901   2 C  px               31      0.763139   6 C  px        
+    12     -0.640809   2 C  px                7      0.615486   1 C  px        
+    49      0.532684  11 H  s                30     -0.447495   6 C  s         
+    17     -0.443348   2 C  py               47     -0.366753  10 C  py        
+    32     -0.360064   6 C  py                8      0.354562   1 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.656054D-01
+              MO Center=  1.8D-02,  5.6D-01,  3.6D-03, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.812142   2 C  px               47      0.620754  10 C  py        
+     7      0.591089   1 C  px               51     -0.564683  12 H  s         
+     8      0.489652   1 C  py               13     -0.486025   2 C  py        
+    43     -0.439726  10 C  py               12     -0.416796   2 C  px        
+    33     -0.386488   6 C  pz               39     -0.388058   9 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.126190D-01
+              MO Center= -1.4D-01, -4.9D-01, -4.2D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.215666   2 C  py                9      1.114292   1 C  pz        
+    18     -0.966655   2 C  pz               33      0.945369   6 C  pz        
+    45     -0.921307  10 C  s                 8     -0.912078   1 C  py        
+    16     -0.788577   2 C  px               24     -0.748926   5 H  s         
+    35     -0.689246   7 H  s                30      0.674942   6 C  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.721816D-01
+              MO Center=  8.0D-01, -1.5D-01, -1.5D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32     -1.195080   6 C  py               16      1.134077   2 C  px        
+    37      1.010840   8 H  s                17      0.975159   2 C  py        
+     6      0.887576   1 C  s                45     -0.837106  10 C  s         
+    46     -0.821626  10 C  px               52      0.665460  12 H  s         
+    35     -0.634387   7 H  s                39     -0.607113   9 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.897397D-01
+              MO Center= -5.9D-01, -4.9D-01, -1.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.359331   1 C  py               20      0.888031   3 H  s         
+    22     -0.876555   4 H  s                16      0.736016   2 C  px        
+    30     -0.691760   6 C  s                17     -0.681943   2 C  py        
+     4     -0.649422   1 C  py                7     -0.561702   1 C  px        
+     9      0.546708   1 C  pz               19     -0.536539   3 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.016589D+00
+              MO Center=  3.4D-01, -5.2D-01,  3.2D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.007345   7 H  s                32      0.764874   6 C  py        
+    18     -0.735559   2 C  pz               34     -0.716347   7 H  s         
+    16     -0.610577   2 C  px                9      0.492451   1 C  pz        
+     6     -0.473445   1 C  s                37     -0.462655   8 H  s         
+    46      0.464558  10 C  px               50      0.456027  11 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.058803D+00
+              MO Center= -5.7D-01, -2.8D-01,  1.1D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.273874  10 C  px               24      1.125009   5 H  s         
+    50      0.928517  11 H  s                52     -0.810784  12 H  s         
+    20     -0.743609   3 H  s                23     -0.628370   5 H  s         
+    35     -0.619455   7 H  s                42     -0.608020  10 C  px        
+     9     -0.534187   1 C  pz               19      0.535487   3 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.073657D+00
+              MO Center= -2.1D-01,  4.4D-01, -3.3D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.127493  10 C  px               52     -1.105879  12 H  s         
+    50      0.911794  11 H  s                20      0.890200   3 H  s         
+    42     -0.634136  10 C  px               19     -0.616332   3 H  s         
+    39     -0.541671   9 H  s                51      0.496500  12 H  s         
+    37      0.465754   8 H  s                49     -0.408860  11 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.091317D+00
+              MO Center= -9.8D-01, -3.2D-01,  2.0D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      0.916282   4 H  s                46     -0.913365  10 C  px        
+    22     -0.736625   4 H  s                23     -0.587394   5 H  s         
+    32      0.548137   6 C  py               16     -0.466288   2 C  px        
+     8     -0.459403   1 C  py               52      0.447202  12 H  s         
+    42      0.443019  10 C  px               24      0.437588   5 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.126955D+00
+              MO Center= -2.2D-01, -8.5D-01,  3.1D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.265684   6 C  px               17     -1.133500   2 C  py        
+    22      0.947839   4 H  s                 7      0.763300   1 C  px        
+    37     -0.721770   8 H  s                34      0.698594   7 H  s         
+    45      0.697239  10 C  s                35     -0.691141   7 H  s         
+    16      0.649081   2 C  px                6     -0.640333   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.138387D+00
+              MO Center=  6.0D-01,  5.5D-01, -1.8D-02, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.329465  10 C  py               50     -0.948580  11 H  s         
+    17      0.922625   2 C  py               37      0.840538   8 H  s         
+    52     -0.790674  12 H  s                36     -0.734445   8 H  s         
+    32      0.709384   6 C  py               43     -0.621964  10 C  py        
+    31     -0.595141   6 C  px               16     -0.591301   2 C  px        
+
+ Vector   47  Occ=0.000000D+00  E= 1.175322D+00
+              MO Center=  4.5D-01, -1.3D-01,  8.7D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.987835   2 C  py               45     -1.785491  10 C  s         
+    47      1.109116  10 C  py               15      0.904863   2 C  s         
+    16      0.865365   2 C  px                6      0.856870   1 C  s         
+    13     -0.708607   2 C  py                7      0.696173   1 C  px        
+    32     -0.665905   6 C  py               30      0.655082   6 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.469690D+00
+              MO Center= -1.2D-01,  4.4D-01, -1.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.562680   2 C  px               46     -1.755923  10 C  px        
+    45     -1.747027  10 C  s                30     -1.621562   6 C  s         
+    41      0.852993  10 C  s                52      0.826794  12 H  s         
+    17      0.746503   2 C  py               11      0.742699   2 C  s         
+     2      0.631985   1 C  s                15     -0.631769   2 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.504360D+00
+              MO Center=  2.9D-03,  9.0D-01, -1.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.712265   2 C  px               45      2.371491  10 C  s         
+    46     -1.980524  10 C  px                6      1.533989   1 C  s         
+    30     -1.421713   6 C  s                41     -1.176873  10 C  s         
+    17     -1.053901   2 C  py               50     -1.041567  11 H  s         
+    51      0.541487  12 H  s                12     -0.521591   2 C  px        
+
+ Vector   50  Occ=0.000000D+00  E= 1.728470D+00
+              MO Center=  7.4D-01, -3.3D-01,  1.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.553800   6 C  s                 6      1.960472   1 C  s         
+    15     -1.925718   2 C  s                26     -1.684603   6 C  s         
+    17      1.026494   2 C  py               45     -1.003541  10 C  s         
+     2     -0.767601   1 C  s                32      0.735683   6 C  py        
+    37     -0.674904   8 H  s                41      0.552272  10 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.839109D+00
+              MO Center= -7.4D-02,  1.3D-01,  5.6D-03, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      3.439246   2 C  s                45     -3.384932  10 C  s         
+     6      2.641545   1 C  s                30     -2.276003   6 C  s         
+    16      1.979376   2 C  px               17      1.241330   2 C  py        
+    11     -1.228455   2 C  s                47      1.143099  10 C  py        
+     2     -1.128741   1 C  s                41      1.007803  10 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.079211D+00
+              MO Center= -3.7D-01, -3.8D-01, -4.9D-02, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.017511   1 C  s                15     -3.706225   2 C  s         
+    45      1.655357  10 C  s                 2     -1.450679   1 C  s         
+    11      1.359502   2 C  s                16      1.277500   2 C  px        
+    30     -1.118213   6 C  s                26      0.802522   6 C  s         
+     7      0.785559   1 C  px               47     -0.708061  10 C  py        
 
 
  center of mass
  --------------
- x =   0.04882970 y =  -0.03403637 z =   0.03068863
+ x =   0.04883216 y =  -0.03403875 z =   0.03067627
 
  moments of inertia (a.u.)
  ------------------
-         192.646300609331         -11.198610959950           8.588649536771
-         -11.198610959950         214.314958744762          26.271051906708
-           8.588649536771          26.271051906708         371.836412306194
+         192.646556520425         -11.198738512150           8.588313732106
+         -11.198738512150         214.313613459693          26.269927078795
+           8.588313732106          26.269927078795         371.836615684525
 
      Multipole analysis of the density
      ---------------------------------
@@ -47974,19 +77989,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.105329     -0.652309     -0.652309      1.199289
-     1   0 1 0     -0.224857      0.895617      0.895617     -2.016091
-     1   0 0 1      0.050528     -0.357617     -0.357617      0.765762
+     1   1 0 0     -0.105374     -0.652363     -0.652363      1.199352
+     1   0 1 0     -0.224622      0.895765      0.895765     -2.016152
+     1   0 0 1      0.050475     -0.357486     -0.357486      0.765447
 
-     2   2 0 0    -19.176143    -73.650204    -73.650204    128.124264
-     2   1 1 0      0.587176     -3.800279     -3.800279      8.187734
-     2   1 0 1      0.310911      2.807077      2.807077     -5.303244
-     2   0 2 0    -20.429802    -66.151408    -66.151408    111.873015
-     2   0 1 1     -0.634365      7.930009      7.930009    -16.494383
-     2   0 0 2    -20.628431    -18.140144    -18.140144     15.651857
+     2   2 0 0    -19.176087    -73.649934    -73.649934    128.123780
+     2   1 1 0      0.587318     -3.800272     -3.800272      8.187861
+     2   1 0 1      0.310993      2.806968      2.806968     -5.302942
+     2   0 2 0    -20.429368    -66.151344    -66.151344    111.873321
+     2   0 1 1     -0.634570      7.929662      7.929662    -16.493893
+     2   0 0 2    -20.628234    -18.139865    -18.139865     15.651496
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -48007,28 +78083,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.381523  -1.350544   0.302022    0.002584  -0.004801  -0.004561
-   2 C       0.054487   0.149490   0.167401    0.016755  -0.025728  -0.024226
-   3 H      -2.827484  -2.256076  -1.513291   -0.002722  -0.001125   0.000126
-   4 H      -3.915123  -0.071996   0.769898    0.007191  -0.001216  -0.001316
-   5 H      -2.286540  -2.852890   1.717525   -0.000777  -0.000440  -0.002453
-   6 C       2.380395  -1.375202   0.111363    0.007203  -0.005031   0.043312
-   7 H       2.433848  -2.882642   1.606274    0.004811   0.003965   0.034687
-   8 H       4.125584  -0.272708   0.235479    0.004556  -0.001504   0.002771
-   9 H       1.465391  -1.044721  -2.213136   -0.057212   0.061169  -0.037404
-  10 C       0.203458   2.597035  -0.421417    0.004360  -0.010178  -0.022315
-  11 H      -1.396122   3.793717  -0.156142    0.011080  -0.010288   0.011518
-  12 H       2.058831   3.446550  -0.637057    0.002173  -0.004823  -0.000137
+   1 C      -2.381518  -1.350546   0.302001    0.002582  -0.004802  -0.004562
+   2 C       0.054487   0.149489   0.167354    0.016754  -0.025731  -0.024231
+   3 H      -2.827490  -2.256092  -1.513295   -0.002721  -0.001123   0.000128
+   4 H      -3.915113  -0.071995   0.769892    0.007190  -0.001215  -0.001315
+   5 H      -2.286521  -2.852881   1.717530   -0.000778  -0.000441  -0.002452
+   6 C       2.380391  -1.375220   0.111343    0.007200  -0.005031   0.043302
+   7 H       2.433839  -2.882619   1.606320    0.004811   0.003964   0.034687
+   8 H       4.125576  -0.272706   0.235470    0.004558  -0.001503   0.002772
+   9 H       1.465366  -1.044706  -2.213094   -0.057209   0.061169  -0.037396
+  10 C       0.203470   2.597044  -0.421392    0.004361  -0.010178  -0.022313
+  11 H      -1.396123   3.793704  -0.156164    0.011078  -0.010287   0.011519
+  12 H       2.058837   3.446542  -0.637045    0.002173  -0.004823  -0.000138
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     4
- neb: final energy  -156.27385266889831     
+ neb: final energy  -156.27385024956703     
  neb: running bead                     5
 
                                  NWChem DFT Module
@@ -48038,6 +78114,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -48054,9 +78140,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -48085,7 +78171,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -48097,315 +78183,572 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    328.7
-   Time prior to 1st pass:    328.7
+   Time after variat. SCF:     57.3
+   Time prior to 1st pass:     57.3
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215554
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.955D+05 #integrals = 8.852D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1149533
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2055989625 -2.77D+02  4.37D-04  3.20D-04   329.4
- d= 0,ls=0.0,diis     2   -156.2056584949 -5.95D-05  1.88D-04  1.06D-05   329.7
- d= 0,ls=0.0,diis     3   -156.2056553574  3.14D-06  1.38D-04  3.46D-05   330.0
- d= 0,ls=0.0,diis     4   -156.2056601649 -4.81D-06  3.80D-05  4.90D-06   330.3
- d= 0,ls=0.0,diis     5   -156.2056608933 -7.28D-07  9.33D-06  6.12D-08   330.6
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2056609030 -9.67D-09  3.05D-06  2.47D-08   330.8
- d= 0,ls=0.0,diis     7   -156.2056609066 -3.65D-09  3.48D-06  2.82D-09   331.1
+ d= 0,ls=0.0,diis     1   -156.2055999012 -2.77D+02  4.33D-04  3.21D-04    57.4
+ d= 0,ls=0.0,diis     2   -156.2056597433 -5.98D-05  1.62D-04  8.84D-06    57.4
+ d= 0,ls=0.0,diis     3   -156.2056587897  9.54D-07  1.13D-04  1.93D-05    57.4
+ d= 0,ls=0.0,diis     4   -156.2056610933 -2.30D-06  4.03D-05  5.24D-06    57.5
+ d= 0,ls=0.0,diis     5   -156.2056618742 -7.81D-07  1.01D-05  6.90D-08    57.5
+ d= 0,ls=0.0,diis     6   -156.2056618859 -1.17D-08  3.07D-06  2.51D-08    57.5
 
 
-         Total DFT energy =     -156.205660906618
-      One electron energy =     -446.346248519638
-           Coulomb energy =      194.361515365916
-    Exchange-Corr. energy =      -24.525627675759
- Nuclear repulsion energy =      120.304699922862
+         Total DFT energy =     -156.205661885858
+      One electron energy =     -446.346389942134
+           Coulomb energy =      194.361570002110
+    Exchange-Corr. energy =      -24.525642612286
+ Nuclear repulsion energy =      120.304800666452
 
- Numeric. integr. density =       31.999985124840
+ Numeric. integr. density =       31.999985124560
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.008644D+01
+ Vector    1  Occ=2.000000D+00  E=-1.016305D+01
+              MO Center=  7.1D-02,  1.6D-02,  2.7D-02, r^2= 2.9D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.986666   2 C  s                11      0.115168   2 C  s         
+    15     -0.108895   2 C  s                45      0.031011  10 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.012520D+01
+              MO Center= -1.2D+00, -7.4D-01,  1.6D-01, r^2= 3.3D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.985954   1 C  s                 2      0.112571   1 C  s         
+     6     -0.094677   1 C  s                25     -0.026044   6 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011707D+01
+              MO Center=  1.3D+00, -7.4D-01,  1.9D-01, r^2= 3.3D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985420   6 C  s                26      0.107952   6 C  s         
+    30     -0.077542   6 C  s                 1      0.025557   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.008643D+01
               MO Center=  1.2D-01,  1.3D+00, -3.1D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985574  10 C  s         
+    40      0.985574  10 C  s                41      0.107321  10 C  s         
+    45     -0.080847  10 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.370858D-01
+ Vector    5  Occ=2.000000D+00  E=-8.370954D-01
               MO Center=  1.3D-01, -5.1D-02, -7.2D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.455949   2 C  s                 6      0.191877   1 C  s         
-    10     -0.175713   2 C  s                11      0.166484   2 C  s         
-    30      0.165670   6 C  s         
+    15      0.455963   2 C  s                 6      0.191877   1 C  s         
+    10     -0.175715   2 C  s                11      0.166485   2 C  s         
+    30      0.165669   6 C  s                45      0.137819  10 C  s         
+    26      0.098723   6 C  s                41      0.096853  10 C  s         
+    25     -0.095442   6 C  s                 2      0.089779   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.023599D-01
+ Vector    6  Occ=2.000000D+00  E=-7.023663D-01
               MO Center= -7.2D-01, -5.1D-01,  9.3D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.563256   1 C  s                30     -0.198464   6 C  s         
-     1     -0.186070   1 C  s                 2      0.176870   1 C  s         
-    12     -0.151454   2 C  px        
+     6      0.563256   1 C  s                30     -0.198479   6 C  s         
+     1     -0.186071   1 C  s                 2      0.176872   1 C  s         
+    12     -0.151460   2 C  px               45     -0.141641  10 C  s         
+    21      0.110209   4 H  s                19      0.109495   3 H  s         
+    23      0.108169   5 H  s                15     -0.085787   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.636109D-01
+ Vector    7  Occ=2.000000D+00  E=-6.636140D-01
               MO Center=  5.1D-01,  3.0D-01,  2.6D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.401198   6 C  s                45     -0.398059  10 C  s         
-    13     -0.198327   2 C  py               41     -0.158792  10 C  s         
-    40      0.155181  10 C  s         
+    30      0.401190   6 C  s                45     -0.398051  10 C  s         
+    13     -0.198337   2 C  py               41     -0.158796  10 C  s         
+    40      0.155184  10 C  s                25     -0.143880   6 C  s         
+    26      0.144095   6 C  s                49     -0.103419  11 H  s         
+    34      0.099010   7 H  s                12      0.090881   2 C  px        
 
- Vector    8  Occ=2.000000D+00  E=-5.322949D-01
+ Vector    8  Occ=2.000000D+00  E=-5.323026D-01
               MO Center=  4.5D-01,  4.2D-02,  6.5D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.472091   2 C  s                30     -0.323569   6 C  s         
-    45     -0.298210  10 C  s                 6     -0.168233   1 C  s         
+    15      0.472073   2 C  s                30     -0.323582   6 C  s         
+    45     -0.298211  10 C  s                 6     -0.168227   1 C  s         
+    27     -0.147306   6 C  px               43     -0.143094  10 C  py        
+     3      0.123115   1 C  px               36     -0.119227   8 H  s         
+    34     -0.118567   7 H  s                49     -0.108229  11 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.746629D-01
+ Vector    9  Occ=2.000000D+00  E=-4.746690D-01
               MO Center= -6.2D-02, -2.1D-01, -2.5D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.177695   2 C  px               42      0.166870  10 C  px        
-    16      0.162015   2 C  px                3     -0.159946   1 C  px        
+    12      0.177700   2 C  px               42      0.166856  10 C  px        
+    16      0.162022   2 C  px                3     -0.159962   1 C  px        
+     6      0.144669   1 C  s                15     -0.142944   2 C  s         
+     4     -0.141972   1 C  py               14     -0.133799   2 C  pz        
+    28      0.130886   6 C  py               29     -0.130977   6 C  pz        
 
- Vector   10  Occ=2.000000D+00  E=-4.480159D-01
+ Vector   10  Occ=2.000000D+00  E=-4.480187D-01
               MO Center= -2.8D-02,  5.6D-02,  9.1D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.198012   2 C  py                4      0.196912   1 C  py        
-    27      0.194141   6 C  px               43     -0.192216  10 C  py        
-    45     -0.189848  10 C  s                17      0.166027   2 C  py        
+    13      0.198008   2 C  py                4      0.196919   1 C  py        
+    27      0.194133   6 C  px               43     -0.192220  10 C  py        
+    45     -0.189873  10 C  s                17      0.166031   2 C  py        
+     8      0.143212   1 C  py               21      0.140445   4 H  s         
+     3     -0.137884   1 C  px               36      0.135780   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.322446D-01
+ Vector   11  Occ=2.000000D+00  E=-4.322503D-01
               MO Center= -6.1D-01, -3.8D-01,  3.1D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.292352   1 C  pz                9      0.226238   1 C  pz        
-    19     -0.161064   3 H  s         
+     5      0.292354   1 C  pz                9      0.226239   1 C  pz        
+    19     -0.161061   3 H  s                20     -0.146105   3 H  s         
+    23      0.137950   5 H  s                14      0.131651   2 C  pz        
+    28      0.123745   6 C  py               42      0.123242  10 C  px        
+    12      0.112389   2 C  px               24      0.111430   5 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.797943D-01
+ Vector   12  Occ=2.000000D+00  E=-3.798008D-01
               MO Center= -4.9D-01, -4.2D-02,  6.4D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.240977  10 C  py               13     -0.239475   2 C  py        
-     4      0.225146   1 C  py                8      0.184464   1 C  py        
-    21      0.178799   4 H  s                22      0.177128   4 H  s         
-    17     -0.164316   2 C  py        
+    43      0.240982  10 C  py               13     -0.239469   2 C  py        
+     4      0.225119   1 C  py                8      0.184444   1 C  py        
+    21      0.178788   4 H  s                22      0.177117   4 H  s         
+    17     -0.164320   2 C  py               47      0.138692  10 C  py        
+    50      0.124622  11 H  s                29     -0.121469   6 C  pz        
 
- Vector   13  Occ=2.000000D+00  E=-3.736589D-01
+ Vector   13  Occ=2.000000D+00  E=-3.736618D-01
               MO Center=  2.9D-01,  7.4D-02,  1.2D-01, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.238773  10 C  px               46      0.172153  10 C  px        
-    28     -0.167686   6 C  py               36     -0.151286   8 H  s         
+    42      0.238759  10 C  px               46      0.172139  10 C  px        
+    28     -0.167668   6 C  py               36     -0.151300   8 H  s         
+    49     -0.149686  11 H  s                 4      0.145545   1 C  py        
+    34      0.145037   7 H  s                27     -0.140133   6 C  px        
+    51      0.140041  12 H  s                37     -0.135204   8 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.567155D-01
+ Vector   14  Occ=2.000000D+00  E=-3.567223D-01
               MO Center=  2.2D-01, -1.0D-01,  4.4D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.206170   1 C  px                7      0.161341   1 C  px        
-    28      0.158579   6 C  py               42      0.159264  10 C  px        
-    37      0.154034   8 H  s                12     -0.153162   2 C  px        
-    52      0.153523  12 H  s         
+     3      0.206132   1 C  px                7      0.161307   1 C  px        
+    28      0.158609   6 C  py               42      0.159265  10 C  px        
+    37      0.154009   8 H  s                12     -0.153110   2 C  px        
+    52      0.153517  12 H  s                39     -0.141343   9 H  s         
+    14      0.139797   2 C  pz               36      0.139295   8 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.445381D-01
+ Vector   15  Occ=2.000000D+00  E=-3.445401D-01
               MO Center=  7.9D-02, -1.4D-01, -1.3D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.222012   2 C  px               39     -0.197592   9 H  s         
-    14      0.178952   2 C  pz               27     -0.177416   6 C  px        
-     5     -0.162273   1 C  pz               20      0.161106   3 H  s         
-    16      0.160121   2 C  px               28      0.160354   6 C  py        
-    18      0.156898   2 C  pz        
+    12      0.222033   2 C  px               39     -0.197558   9 H  s         
+    14      0.178941   2 C  pz               27     -0.177439   6 C  px        
+     5     -0.162251   1 C  pz               20      0.161099   3 H  s         
+    16      0.160136   2 C  px               28      0.160337   6 C  py        
+    18      0.156884   2 C  pz               19      0.149747   3 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-1.617778D-01
+ Vector   16  Occ=2.000000D+00  E=-1.617773D-01
               MO Center=  6.3D-01,  3.0D-01, -2.1D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.447143  10 C  pz               33     -0.383076   6 C  pz        
-    44      0.341833  10 C  pz               29     -0.261460   6 C  pz        
-    32     -0.204461   6 C  py               28     -0.184343   6 C  py        
-    39      0.158958   9 H  s         
+    48      0.447123  10 C  pz               33     -0.383101   6 C  pz        
+    44      0.341816  10 C  pz               29     -0.261480   6 C  pz        
+    32     -0.204487   6 C  py               28     -0.184361   6 C  py        
+    39      0.158922   9 H  s                18      0.142369   2 C  pz        
+    30      0.137741   6 C  s                15     -0.107504   2 C  s         
 
- Vector   17  Occ=0.000000D+00  E=-2.683417D-02
-              MO Center=  7.4D-01, -2.5D-01, -6.0D-01, r^2= 2.5D+00
+ Vector   17  Occ=0.000000D+00  E=-2.683647D-02
+              MO Center=  7.4D-01, -2.4D-01, -6.0D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.833961   9 H  s                30     -0.489809   6 C  s         
-    33      0.432562   6 C  pz               48      0.295246  10 C  pz        
-    29      0.276122   6 C  pz               45     -0.267333  10 C  s         
-    38      0.252011   9 H  s                44      0.198282  10 C  pz        
-    35      0.193475   7 H  s                32      0.189142   6 C  py        
+    39      0.833798   9 H  s                30     -0.489867   6 C  s         
+    33      0.432536   6 C  pz               48      0.295405  10 C  pz        
+    29      0.276111   6 C  pz               45     -0.267375  10 C  s         
+    38      0.251989   9 H  s                44      0.198371  10 C  pz        
+    35      0.193521   7 H  s                32      0.189147   6 C  py        
 
- Vector   18  Occ=0.000000D+00  E= 3.242453D-02
+ Vector   18  Occ=0.000000D+00  E= 3.243586D-02
               MO Center=  5.6D-02,  8.0D-02, -4.2D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.783213   2 C  pz               39      0.717062   9 H  s         
-    20      0.489413   3 H  s                48     -0.418393  10 C  pz        
-    14      0.398229   2 C  pz               15     -0.382711   2 C  s         
-    44     -0.201154  10 C  pz               45      0.187607  10 C  s         
-     6     -0.177065   1 C  s                17      0.177262   2 C  py        
+    18      0.783246   2 C  pz               39      0.717413   9 H  s         
+    20      0.489487   3 H  s                48     -0.418331  10 C  pz        
+    14      0.398217   2 C  pz               15     -0.382869   2 C  s         
+    44     -0.201103  10 C  pz               45      0.187487  10 C  s         
+     6     -0.177128   1 C  s                17      0.177271   2 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.289663D-01
+ Vector   19  Occ=0.000000D+00  E= 1.289642D-01
               MO Center= -3.3D-01, -2.4D-01,  2.8D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.463157   1 C  s                24     -0.878095   5 H  s         
-    22     -0.857881   4 H  s                37     -0.678250   8 H  s         
-    52     -0.640211  12 H  s                30      0.613017   6 C  s         
-    45      0.583262  10 C  s                20     -0.499235   3 H  s         
-    35     -0.474187   7 H  s                47      0.473018  10 C  py        
+     6      1.463141   1 C  s                24     -0.878161   5 H  s         
+    22     -0.857871   4 H  s                37     -0.678263   8 H  s         
+    52     -0.640139  12 H  s                30      0.613034   6 C  s         
+    45      0.583178  10 C  s                20     -0.499177   3 H  s         
+    35     -0.474226   7 H  s                47      0.472990  10 C  py        
 
- Vector   20  Occ=0.000000D+00  E= 1.622572D-01
+ Vector   20  Occ=0.000000D+00  E= 1.622498D-01
               MO Center= -5.3D-01, -8.0D-01,  5.6D-01, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.119587   5 H  s                22      1.035078   4 H  s         
-     8     -0.936449   1 C  py               35     -0.850310   7 H  s         
-    32     -0.604955   6 C  py               37      0.603162   8 H  s         
-    33      0.410543   6 C  pz                9      0.316573   1 C  pz        
-     7      0.292153   1 C  px                4     -0.254924   1 C  py        
+    24     -1.119404   5 H  s                22      1.034933   4 H  s         
+     8     -0.936393   1 C  py               35     -0.850514   7 H  s         
+    32     -0.605034   6 C  py               37      0.603328   8 H  s         
+    33      0.410650   6 C  pz                9      0.316570   1 C  pz        
+     7      0.291929   1 C  px                4     -0.254915   1 C  py        
 
- Vector   21  Occ=0.000000D+00  E= 1.669480D-01
+ Vector   21  Occ=0.000000D+00  E= 1.669453D-01
               MO Center=  8.0D-02,  3.5D-01,  1.3D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.914771  11 H  s                52     -0.852867  12 H  s         
-     7      0.803267   1 C  px               46      0.746152  10 C  px        
-    35      0.690431   7 H  s                37     -0.609306   8 H  s         
-    22      0.586959   4 H  s                15     -0.462341   2 C  s         
-    16      0.422216   2 C  px               31      0.397703   6 C  px        
+    50      0.914841  11 H  s                52     -0.852671  12 H  s         
+     7      0.803385   1 C  px               46      0.746064  10 C  px        
+    35      0.690309   7 H  s                37     -0.609051   8 H  s         
+    22      0.587206   4 H  s                15     -0.462413   2 C  s         
+    16      0.422303   2 C  px               31      0.397622   6 C  px        
 
- Vector   22  Occ=0.000000D+00  E= 1.789762D-01
+ Vector   22  Occ=0.000000D+00  E= 1.789731D-01
               MO Center= -2.6D-01, -5.1D-01, -1.4D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.785060   1 C  s                20     -1.191588   3 H  s         
-    30     -0.875166   6 C  s                35      0.675801   7 H  s         
-    37      0.666949   8 H  s                45     -0.643669  10 C  s         
-    24     -0.595738   5 H  s                52      0.591012  12 H  s         
-    15     -0.535946   2 C  s                22     -0.488092   4 H  s         
+     6      1.785006   1 C  s                20     -1.191464   3 H  s         
+    30     -0.875376   6 C  s                35      0.675768   7 H  s         
+    37      0.667246   8 H  s                45     -0.643514  10 C  s         
+    24     -0.595797   5 H  s                52      0.591104  12 H  s         
+    15     -0.535845   2 C  s                22     -0.488230   4 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.033581D-01
+ Vector   23  Occ=0.000000D+00  E= 2.033553D-01
               MO Center=  8.5D-02, -6.6D-01,  1.0D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.579269   6 C  s                20     -1.060017   3 H  s         
-     9     -0.923453   1 C  pz               37     -0.859240   8 H  s         
-    35     -0.854915   7 H  s                15     -0.752274   2 C  s         
-    24      0.626401   5 H  s                22      0.562505   4 H  s         
-    45     -0.511439  10 C  s                50      0.420777  11 H  s         
+    30      1.579203   6 C  s                20     -1.060130   3 H  s         
+     9     -0.923445   1 C  pz               35     -0.854870   7 H  s         
+    37     -0.859124   8 H  s                15     -0.752508   2 C  s         
+    24      0.626278   5 H  s                22      0.562330   4 H  s         
+    45     -0.511659  10 C  s                50      0.420939  11 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.078192D-01
+ Vector   24  Occ=0.000000D+00  E= 2.078218D-01
               MO Center= -2.6D-01,  6.4D-01, -8.1D-02, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.731607  10 C  s                50     -1.025925  11 H  s         
-    52     -0.954386  12 H  s                20     -0.839627   3 H  s         
-     9     -0.766053   1 C  pz               30     -0.719818   6 C  s         
-    22      0.666276   4 H  s                24      0.484603   5 H  s         
-    37      0.481559   8 H  s                35      0.388706   7 H  s         
+    45      1.731644  10 C  s                50     -1.025906  11 H  s         
+    52     -0.954439  12 H  s                20     -0.839703   3 H  s         
+     9     -0.766089   1 C  pz               30     -0.719632   6 C  s         
+    22      0.666313   4 H  s                24      0.484604   5 H  s         
+    37      0.481390   8 H  s                35      0.388606   7 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.471864D-01
+ Vector   25  Occ=0.000000D+00  E= 2.471790D-01
               MO Center= -1.4D-01, -3.7D-01,  2.2D-01, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.636854   2 C  s                 6     -1.135363   1 C  s         
-    31      0.908730   6 C  px                7     -0.872933   1 C  px        
-    45     -0.866145  10 C  s                 8     -0.774323   1 C  py        
-    35      0.683708   7 H  s                30     -0.637729   6 C  s         
-    37     -0.628634   8 H  s                16     -0.483647   2 C  px        
+    15      2.636541   2 C  s                 6     -1.135241   1 C  s         
+    31      0.908729   6 C  px                7     -0.872771   1 C  px        
+    45     -0.866186  10 C  s                 8     -0.774400   1 C  py        
+    35      0.683839   7 H  s                30     -0.637543   6 C  s         
+    37     -0.628851   8 H  s                16     -0.483632   2 C  px        
 
- Vector   26  Occ=0.000000D+00  E= 2.495838D-01
+ Vector   26  Occ=0.000000D+00  E= 2.495827D-01
               MO Center=  2.1D-01,  4.0D-01,  1.9D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.154694  11 H  s                46      0.948926  10 C  px        
-    52     -0.912986  12 H  s                15      0.864193   2 C  s         
-    37      0.837001   8 H  s                32     -0.825746   6 C  py        
-    24      0.757360   5 H  s                35     -0.751727   7 H  s         
-    22     -0.656712   4 H  s                30     -0.593271   6 C  s         
+    50      1.154793  11 H  s                46      0.948975  10 C  px        
+    52     -0.912979  12 H  s                15      0.864823   2 C  s         
+    37      0.836826   8 H  s                32     -0.825699   6 C  py        
+    24      0.757308   5 H  s                35     -0.751498   7 H  s         
+    22     -0.656612   4 H  s                30     -0.593518   6 C  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.557720D-01
+ Vector   27  Occ=0.000000D+00  E= 3.557679D-01
               MO Center=  4.5D-01,  4.3D-02,  5.2D-02, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.376914   2 C  px               30     -1.469140   6 C  s         
-    15      1.454001   2 C  s                32     -1.265747   6 C  py        
-    46     -1.243829  10 C  px               31      1.019879   6 C  px        
-     6      0.938479   1 C  s                50     -0.937831  11 H  s         
-    52      0.926962  12 H  s                 7      0.894486   1 C  px        
+    16      2.376885   2 C  px               30     -1.469095   6 C  s         
+    15      1.453803   2 C  s                32     -1.265674   6 C  py        
+    46     -1.243945  10 C  px               31      1.019896   6 C  px        
+     6      0.938427   1 C  s                50     -0.937954  11 H  s         
+    52      0.927086  12 H  s                 7      0.894442   1 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 4.078114D-01
+ Vector   28  Occ=0.000000D+00  E= 4.078136D-01
               MO Center=  2.6D-01,  7.5D-01, -1.5D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.758090   2 C  py               45     -2.271152  10 C  s         
-    47      2.266419  10 C  py               31     -1.348583   6 C  px        
-    15      1.272976   2 C  s                30      0.865277   6 C  s         
-    37      0.798952   8 H  s                18     -0.690876   2 C  pz        
-     7      0.653278   1 C  px               52     -0.581017  12 H  s         
+    17      2.758120   2 C  py               45     -2.271213  10 C  s         
+    47      2.266541  10 C  py               31     -1.348442   6 C  px        
+    15      1.273217   2 C  s                30      0.865118   6 C  s         
+    37      0.798925   8 H  s                18     -0.690794   2 C  pz        
+     7      0.653321   1 C  px               52     -0.580979  12 H  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.476948D-01
+ Vector   29  Occ=0.000000D+00  E= 6.476910D-01
               MO Center= -2.3D-01, -4.4D-01,  8.3D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.597977   1 C  py               31      0.518971   6 C  px        
-    27     -0.446342   6 C  px                7     -0.442868   1 C  px        
-     4     -0.383164   1 C  py               21     -0.383831   4 H  s         
-    43      0.384343  10 C  py               47     -0.365625  10 C  py        
-     3      0.360299   1 C  px               23      0.325400   5 H  s         
+     8      0.597966   1 C  py               31      0.518978   6 C  px        
+    27     -0.446354   6 C  px                7     -0.442901   1 C  px        
+     4     -0.383160   1 C  py               21     -0.383832   4 H  s         
+    43      0.384320  10 C  py               47     -0.365603  10 C  py        
+     3      0.360324   1 C  px               23      0.325380   5 H  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.697956D-01
+              MO Center= -4.4D-01, -2.9D-01, -8.3D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.694011   1 C  px               32     -0.664235   6 C  py        
+    46     -0.654107  10 C  px                9     -0.612284   1 C  pz        
+     3     -0.484328   1 C  px                8      0.461614   1 C  py        
+    16      0.431414   2 C  px               28      0.402554   6 C  py        
+    39      0.403611   9 H  s                 5      0.364518   1 C  pz        
+
+ Vector   31  Occ=0.000000D+00  E= 7.057368D-01
+              MO Center= -3.8D-01, -3.3D-01,  1.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.865764   1 C  px               15     -0.760167   2 C  s         
+    31     -0.554765   6 C  px                8      0.548047   1 C  py        
+     3     -0.523110   1 C  px                9      0.472058   1 C  pz        
+    17      0.449444   2 C  py               27      0.364726   6 C  px        
+     4     -0.352345   1 C  py               44     -0.340909  10 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.380436D-01
+              MO Center=  2.5D-01, -2.3D-01,  1.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.791124   9 H  s                31      0.740682   6 C  px        
+     9      0.597314   1 C  pz               14     -0.533351   2 C  pz        
+    18      0.506228   2 C  pz               47      0.413512  10 C  py        
+    27     -0.396830   6 C  px                5     -0.383599   1 C  pz        
+    15      0.381925   2 C  s                43     -0.350913  10 C  py        
+
+ Vector   33  Occ=0.000000D+00  E= 7.752551D-01
+              MO Center=  7.1D-01, -3.1D-01,  6.0D-03, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.754517   9 H  s                33      0.744901   6 C  pz        
+     9     -0.649725   1 C  pz               29     -0.651591   6 C  pz        
+    38     -0.433950   9 H  s                32      0.406595   6 C  py        
+    28     -0.399614   6 C  py               51     -0.335988  12 H  s         
+    18      0.333003   2 C  pz               19     -0.282679   3 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 7.914872D-01
+              MO Center=  1.9D-01,  6.6D-01, -1.7D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.873277  10 C  pz               48     -0.801514  10 C  pz        
+     9      0.489431   1 C  pz               17     -0.412029   2 C  py        
+     8      0.361596   1 C  py               36      0.269465   8 H  s         
+    29     -0.258037   6 C  pz               32      0.256697   6 C  py        
+    19      0.219518   3 H  s                33      0.219117   6 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.034434D-01
+              MO Center=  6.7D-01,  1.9D-01, -2.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.876139   2 C  pz               33     -0.839927   6 C  pz        
+    17      0.753429   2 C  py               48     -0.727306  10 C  pz        
+    29      0.558676   6 C  pz               14     -0.491298   2 C  pz        
+    44      0.448413  10 C  pz               15     -0.421472   2 C  s         
+    43      0.366490  10 C  py                9     -0.364086   1 C  pz        
+
+ Vector   36  Occ=0.000000D+00  E= 8.326775D-01
+              MO Center=  3.4D-01,  4.1D-01,  1.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.926547   2 C  px               31      0.740488   6 C  px        
+    17     -0.733955   2 C  py               47     -0.664589  10 C  py        
+    49      0.528974  11 H  s                12     -0.482791   2 C  px        
+    13      0.485144   2 C  py               33      0.467354   6 C  pz        
+    34     -0.387249   7 H  s                30     -0.327214   6 C  s         
+
+ Vector   37  Occ=0.000000D+00  E= 8.510915D-01
+              MO Center= -2.4D-01,  7.5D-02,  2.4D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.129317   2 C  px                7      0.772860   1 C  px        
+    47      0.682501  10 C  py               18     -0.647275   2 C  pz        
+     8      0.574116   1 C  py               12     -0.570335   2 C  px        
+    17      0.487969   2 C  py               43     -0.401726  10 C  py        
+    13     -0.391757   2 C  py               14      0.386089   2 C  pz        
+
+ Vector   38  Occ=0.000000D+00  E= 9.243280D-01
+              MO Center= -7.0D-02, -3.8D-01, -1.3D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.053650   2 C  px                9     -0.932597   1 C  pz        
+    17     -0.880525   2 C  py                8      0.816658   1 C  py        
+    45      0.750944  10 C  s                24      0.722074   5 H  s         
+    39     -0.712434   9 H  s                30     -0.690505   6 C  s         
+    18      0.623464   2 C  pz               46     -0.608610  10 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 9.553972D-01
+              MO Center= -2.9D-01, -2.4D-01, -1.2D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.664970   2 C  py                8     -1.347821   1 C  py        
+    45     -1.121348  10 C  s                22      0.858623   4 H  s         
+    30      0.793092   6 C  s                 7      0.751651   1 C  px        
+    24     -0.671345   5 H  s                 4      0.634690   1 C  py        
+    18     -0.563821   2 C  pz               39     -0.563734   9 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 1.000639D+00
+              MO Center=  1.9D-01, -2.0D-01, -3.8D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.146962   2 C  px               32     -1.031427   6 C  py        
+    37      0.903603   8 H  s                20      0.838416   3 H  s         
+     9      0.757623   1 C  pz                8      0.751774   1 C  py        
+    46     -0.754957  10 C  px               52      0.737975  12 H  s         
+    35     -0.706002   7 H  s                 6      0.681766   1 C  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.036797D+00
+              MO Center= -2.5D-02, -5.1D-01, -3.2D-03, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.082423   6 C  py               35      0.998144   7 H  s         
+    20      0.913520   3 H  s                16     -0.867134   2 C  px        
+    46      0.828735  10 C  px                6     -0.720875   1 C  s         
+    50      0.643699  11 H  s                 9      0.626599   1 C  pz        
+    37     -0.600940   8 H  s                19     -0.585375   3 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.065522D+00
+              MO Center= -4.4D-01, -2.6D-01,  2.1D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.302057  10 C  px               24      1.097029   5 H  s         
+    50      0.957479  11 H  s                52     -0.748349  12 H  s         
+    23     -0.701551   5 H  s                35     -0.659401   7 H  s         
+    42     -0.578872  10 C  px               20     -0.546390   3 H  s         
+     8      0.484477   1 C  py               32     -0.471643   6 C  py        
+
+ Vector   43  Occ=0.000000D+00  E= 1.077206D+00
+              MO Center= -2.8D-01,  2.5D-01, -1.1D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.978450  12 H  s                46      0.973378  10 C  px        
+    50      0.818545  11 H  s                20      0.696899   3 H  s         
+    22     -0.670886   4 H  s                32     -0.606162   6 C  py        
+    42     -0.572681  10 C  px               37      0.558637   8 H  s         
+    51      0.507475  12 H  s                31     -0.498726   6 C  px        
+
+ Vector   44  Occ=0.000000D+00  E= 1.090554D+00
+              MO Center= -1.1D+00, -2.4D-01,  1.9D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.997796  10 C  px               21      0.950116   4 H  s         
+    22     -0.798667   4 H  s                17      0.576371   2 C  py        
+    23     -0.570163   5 H  s                52      0.498430  12 H  s         
+     8     -0.475174   1 C  py               32      0.457337   6 C  py        
+    42      0.437443  10 C  px               45     -0.419778  10 C  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.130868D+00
+              MO Center=  1.3D+00,  3.4D-01,  3.3D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.240410  10 C  py               17      1.191306   2 C  py        
+    37      1.051239   8 H  s                31     -1.028547   6 C  px        
+    16     -0.945594   2 C  px               36     -0.817878   8 H  s         
+    52     -0.811410  12 H  s                32      0.772794   6 C  py        
+    50     -0.692189  11 H  s                35      0.675972   7 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.137310D+00
+              MO Center= -4.5D-01, -3.5D-01,  2.1D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.944291   1 C  px               16      0.945259   2 C  px        
+    22      0.847132   4 H  s                47      0.745676  10 C  py        
+    24      0.741453   5 H  s                31      0.657142   6 C  px        
+    50     -0.630256  11 H  s                 9     -0.592209   1 C  pz        
+    17      0.583883   2 C  py               15      0.506624   2 C  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.217743D+00
+              MO Center=  4.6D-01, -2.7D-01,  2.7D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.154804   2 C  py               45     -1.807868  10 C  s         
+    31     -1.108685   6 C  px               30      0.961580   6 C  s         
+    47      0.957160  10 C  py               32     -0.939545   6 C  py        
+    18     -0.790581   2 C  pz               46      0.790284  10 C  px        
+     6      0.689930   1 C  s                13     -0.676533   2 C  py        
+
+ Vector   48  Occ=0.000000D+00  E= 1.480940D+00
+              MO Center= -8.6D-02,  3.1D-01, -2.3D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      3.482433   2 C  px               46     -2.084937  10 C  px        
+    30     -1.734804   6 C  s                 6      1.285134   1 C  s         
+    32     -0.873841   6 C  py               45     -0.817199  10 C  s         
+    17      0.782949   2 C  py               12     -0.684717   2 C  px        
+     8      0.672290   1 C  py                7      0.648801   1 C  px        
+
+ Vector   49  Occ=0.000000D+00  E= 1.519666D+00
+              MO Center=  1.6D-01,  5.5D-01, -1.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      2.544454  10 C  s                 6      1.606912   1 C  s         
+    41     -1.344754  10 C  s                16      1.141271   2 C  px        
+    26     -0.811024   6 C  s                50     -0.784102  11 H  s         
+    17     -0.755933   2 C  py               46     -0.713086  10 C  px        
+     2     -0.644886   1 C  s                30      0.568224   6 C  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.655567D+00
+              MO Center=  9.2D-01, -7.2D-02,  1.6D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.644515   6 C  s                45     -2.384970  10 C  s         
+    26     -1.627905   6 C  s                17      1.512780   2 C  py        
+    41      1.030498  10 C  s                16     -0.850628   2 C  px        
+    15     -0.734338   2 C  s                31     -0.642283   6 C  px        
+     6      0.610353   1 C  s                37     -0.606942   8 H  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.870285D+00
+              MO Center= -4.3D-01, -2.4D-01,  2.5D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.099959   1 C  s                16      2.634005   2 C  px        
+    45     -2.639392  10 C  s                30     -2.436911   6 C  s         
+    15      2.031701   2 C  s                 2     -1.592857   1 C  s         
+    17      1.294996   2 C  py               47      0.932450  10 C  py        
+    46     -0.843788  10 C  px               41      0.784307  10 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.136319D+00
+              MO Center= -1.9D-01, -1.8D-01, -1.5D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.224657   2 C  s                 6     -2.989636   1 C  s         
+    45     -2.068040  10 C  s                11     -1.883354   2 C  s         
+    30     -1.122134   6 C  s                 2      1.099744   1 C  s         
+    47      0.807475  10 C  py                7     -0.651335   1 C  px        
+    18     -0.588807   2 C  pz               38     -0.579172   9 H  s         
 
 
  center of mass
  --------------
- x =   0.08619691 y =  -0.08036212 z =   0.02498675
+ x =   0.08620481 y =  -0.08036952 z =   0.02496370
 
  moments of inertia (a.u.)
  ------------------
-         194.979385989078         -12.057943976706           0.178997675648
-         -12.057943976706         220.556299923260          37.613220812264
-           0.178997675648          37.613220812264         371.904476226298
+         194.979938805162         -12.057626569947           0.178854592156
+         -12.057626569947         220.555241594941          37.611706630144
+           0.178854592156          37.611706630144         371.906340334175
 
      Multipole analysis of the density
      ---------------------------------
@@ -48414,19 +78757,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.273683     -1.212939     -1.212939      2.152195
-     1   0 1 0     -0.258527      1.469462      1.469462     -3.197450
-     1   0 0 1     -0.010261     -0.315309     -0.315309      0.620358
+     1   1 0 0     -0.273935     -1.213166     -1.213166      2.152397
+     1   0 1 0     -0.257974      1.469833      1.469833     -3.197639
+     1   0 0 1     -0.010479     -0.315124     -0.315124      0.619770
 
-     2   2 0 0    -19.571033    -74.201713    -74.201713    128.832393
-     2   1 1 0      0.932337     -4.035066     -4.035066      9.002469
-     2   1 0 1     -0.024502      0.206331      0.206331     -0.437164
-     2   0 2 0    -20.985866    -65.813226    -65.813226    110.640586
-     2   0 1 1     -0.288425     11.442586     11.442586    -23.173596
-     2   0 0 2    -20.437910    -19.390522    -19.390522     18.343134
+     2   2 0 0    -19.571566    -74.201962    -74.201962    128.832357
+     2   1 1 0      0.932955     -4.034702     -4.034702      9.002359
+     2   1 0 1     -0.024519      0.206202      0.206202     -0.436924
+     2   0 2 0    -20.985250    -65.813292    -65.813292    110.641335
+     2   0 1 1     -0.288791     11.442055     11.442055    -23.172902
+     2   0 0 2    -20.437500    -19.389971    -19.389971     18.342442
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -48447,28 +78851,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.363684  -1.390245   0.296962    0.001590  -0.002192  -0.000841
-   2 C       0.134640   0.029910   0.052041    0.009407  -0.016826   0.004126
-   3 H      -2.856756  -2.242009  -1.519222    0.001542   0.001540   0.000368
-   4 H      -3.870349  -0.093644   0.823666    0.002624  -0.002188  -0.001113
-   5 H      -2.264150  -2.910615   1.689899   -0.002242  -0.000588  -0.002086
-   6 C       2.446621  -1.406100   0.365124   -0.007157   0.005890   0.020889
-   7 H       2.435291  -2.939325   1.746457    0.002012   0.009191   0.017862
-   8 H       4.160556  -0.288130   0.341030   -0.001643  -0.000406  -0.000396
-   9 H       1.125195  -0.573764  -2.322249   -0.021685   0.030270  -0.036135
-  10 C       0.229822   2.550943  -0.583839    0.003729  -0.012662  -0.015391
-  11 H      -1.351847   3.747401  -0.208368    0.011106  -0.006376   0.012536
-  12 H       2.089863   3.395592  -0.712583    0.000716  -0.005653   0.000183
+   1 C      -2.363681  -1.390248   0.296935    0.001588  -0.002191  -0.000841
+   2 C       0.134651   0.029896   0.051950    0.009406  -0.016828   0.004121
+   3 H      -2.856769  -2.242029  -1.519224    0.001544   0.001542   0.000369
+   4 H      -3.870336  -0.093641   0.823659    0.002622  -0.002187  -0.001113
+   5 H      -2.264132  -2.910603   1.689905   -0.002243  -0.000589  -0.002085
+   6 C       2.446630  -1.406135   0.365089   -0.007158   0.005892   0.020885
+   7 H       2.435282  -2.939301   1.746514    0.002013   0.009191   0.017856
+   8 H       4.160553  -0.288128   0.341028   -0.001643  -0.000405  -0.000397
+   9 H       1.125145  -0.573729  -2.322176   -0.021677   0.030263  -0.036126
+  10 C       0.229840   2.550957  -0.583803    0.003728  -0.012660  -0.015394
+  11 H      -1.351847   3.747385  -0.208386    0.011104  -0.006374   0.012541
+  12 H       2.089866   3.395588  -0.712570    0.000716  -0.005653   0.000183
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     5
- neb: final energy  -156.20566090661828     
+ neb: final energy  -156.20566188585838     
  neb: running bead                     6
 
                                  NWChem DFT Module
@@ -48478,6 +78882,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -48494,9 +78908,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -48525,7 +78939,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -48537,314 +78951,572 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    331.8
-   Time prior to 1st pass:    331.8
+   Time after variat. SCF:     57.8
+   Time prior to 1st pass:     57.8
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215554
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.956D+05 #integrals = 8.872D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1149533
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2053067322 -2.77D+02  4.35D-04  3.21D-04   332.4
- d= 0,ls=0.0,diis     2   -156.2053661991 -5.95D-05  1.93D-04  1.10D-05   332.7
- d= 0,ls=0.0,diis     3   -156.2053627105  3.49D-06  1.42D-04  3.73D-05   333.0
- d= 0,ls=0.0,diis     4   -156.2053679243 -5.21D-06  3.85D-05  5.05D-06   333.3
- d= 0,ls=0.0,diis     5   -156.2053686766 -7.52D-07  9.45D-06  6.09D-08   333.6
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2053686863 -9.68D-09  3.14D-06  2.60D-08   333.9
- d= 0,ls=0.0,diis     7   -156.2053686901 -3.84D-09  3.60D-06  3.02D-09   334.2
+ d= 0,ls=0.0,diis     1   -156.2053085982 -2.77D+02  4.31D-04  3.22D-04    57.8
+ d= 0,ls=0.0,diis     2   -156.2053684057 -5.98D-05  1.65D-04  9.13D-06    57.9
+ d= 0,ls=0.0,diis     3   -156.2053672915  1.11D-06  1.16D-04  2.07D-05    57.9
+ d= 0,ls=0.0,diis     4   -156.2053697789 -2.49D-06  4.10D-05  5.44D-06    58.0
+ d= 0,ls=0.0,diis     5   -156.2053705926 -8.14D-07  1.02D-05  6.75D-08    58.0
+ d= 0,ls=0.0,diis     6   -156.2053706041 -1.15D-08  3.16D-06  2.64D-08    58.0
 
 
-         Total DFT energy =     -156.205368690099
-      One electron energy =     -446.336175351999
-           Coulomb energy =      194.356255846532
-    Exchange-Corr. energy =      -24.525575942183
- Nuclear repulsion energy =      120.300126757551
+         Total DFT energy =     -156.205370604111
+      One electron energy =     -446.336428296700
+           Coulomb energy =      194.356357190990
+    Exchange-Corr. energy =      -24.525589208415
+ Nuclear repulsion energy =      120.300289710014
 
- Numeric. integr. density =       31.999982910776
+ Numeric. integr. density =       31.999982913021
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.008662D+01
+ Vector    1  Occ=2.000000D+00  E=-1.016327D+01
+              MO Center=  1.2D-01, -6.7D-02,  5.1D-02, r^2= 2.9D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.986670   2 C  s                11      0.115190   2 C  s         
+    15     -0.108973   2 C  s                30      0.031002   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.012526D+01
+              MO Center= -1.2D+00, -7.5D-01,  1.6D-01, r^2= 3.3D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.985987   1 C  s                 2      0.112572   1 C  s         
+     6     -0.094671   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011673D+01
+              MO Center=  1.4D-01,  1.3D+00, -4.2D-01, r^2= 3.3D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.985450  10 C  s                41      0.107943  10 C  s         
+    45     -0.077526  10 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.008660D+01
               MO Center=  1.3D+00, -7.3D-01,  3.2D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985574   6 C  s         
+    25      0.985574   6 C  s                26      0.107320   6 C  s         
+    30     -0.080814   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.371552D-01
+ Vector    5  Occ=2.000000D+00  E=-8.371648D-01
               MO Center=  1.2D-01, -3.3D-02, -7.8D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.456480   2 C  s                 6      0.191963   1 C  s         
-    10     -0.175769   2 C  s                11      0.166500   2 C  s         
-    45      0.164954  10 C  s         
+    15      0.456490   2 C  s                 6      0.191964   1 C  s         
+    10     -0.175770   2 C  s                11      0.166501   2 C  s         
+    45      0.164956  10 C  s                30      0.137827   6 C  s         
+    41      0.098639  10 C  s                26      0.096831   6 C  s         
+    40     -0.095311  10 C  s                 2      0.089773   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.023862D-01
+ Vector    6  Occ=2.000000D+00  E=-7.023931D-01
               MO Center= -7.5D-01, -4.6D-01,  7.8D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.563241   1 C  s                45     -0.197356  10 C  s         
-     1     -0.186089   1 C  s                 2      0.176898   1 C  s         
+     6      0.563242   1 C  s                45     -0.197373  10 C  s         
+     1     -0.186090   1 C  s                 2      0.176900   1 C  s         
+    12     -0.147000   2 C  px               30     -0.142271   6 C  s         
+    23      0.110170   5 H  s                19      0.109528   3 H  s         
+    21      0.108234   4 H  s                15     -0.086207   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.635533D-01
+ Vector    7  Occ=2.000000D+00  E=-6.635569D-01
               MO Center=  5.8D-01,  1.7D-01,  6.5D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.401319  10 C  s                30      0.397841   6 C  s         
-    13     -0.174935   2 C  py               26      0.158617   6 C  s         
-    25     -0.155024   6 C  s         
+    45     -0.401314  10 C  s                30      0.397832   6 C  s         
+    13     -0.174932   2 C  py               26      0.158620   6 C  s         
+    25     -0.155026   6 C  s                40      0.144063  10 C  s         
+    41     -0.144302  10 C  s                12      0.118740   2 C  px        
+    34      0.103379   7 H  s                49     -0.099120  11 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.323706D-01
-              MO Center=  3.4D-01,  2.4D-01,  4.4D-03, r^2= 3.6D+00
+ Vector    8  Occ=2.000000D+00  E=-5.323775D-01
+              MO Center=  3.4D-01,  2.4D-01,  4.3D-03, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.472071   2 C  s                45     -0.323872  10 C  s         
-    30     -0.298548   6 C  s                43     -0.177919  10 C  py        
-     6     -0.168087   1 C  s         
+    15      0.472055   2 C  s                45     -0.323881  10 C  s         
+    30     -0.298547   6 C  s                43     -0.177926  10 C  py        
+     6     -0.168084   1 C  s                 3      0.120265   1 C  px        
+    51     -0.119109  12 H  s                49     -0.118498  11 H  s         
+    27     -0.116508   6 C  px               34     -0.108413   7 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.746952D-01
+ Vector    9  Occ=2.000000D+00  E=-4.747015D-01
               MO Center= -1.2D-01, -1.0D-01, -5.8D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.180875   1 C  px               42     -0.158876  10 C  px        
-    12     -0.154882   2 C  px               16     -0.152640   2 C  px        
+     3      0.180889   1 C  px               42     -0.158874  10 C  px        
+    12     -0.154882   2 C  px               16     -0.152646   2 C  px        
+    14      0.146331   2 C  pz                6     -0.144848   1 C  s         
+    15      0.143266   2 C  s                19     -0.129626   3 H  s         
+    49      0.119183  11 H  s                18      0.111783   2 C  pz        
 
- Vector   10  Occ=2.000000D+00  E=-4.480166D-01
+ Vector   10  Occ=2.000000D+00  E=-4.480199D-01
               MO Center=  7.9D-02, -1.4D-01,  1.5D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.211833   1 C  py               27      0.202794   6 C  px        
-    30      0.189624   6 C  s                13      0.158945   2 C  py        
+     4      0.211835   1 C  py               27      0.202790   6 C  px        
+    30      0.189652   6 C  s                13      0.158938   2 C  py        
+     8      0.149619   1 C  py               42     -0.149284  10 C  px        
+    23     -0.141140   5 H  s                51     -0.135722  12 H  s         
+    43     -0.132525  10 C  py               12     -0.130390   2 C  px        
 
- Vector   11  Occ=2.000000D+00  E=-4.322984D-01
+ Vector   11  Occ=2.000000D+00  E=-4.323040D-01
               MO Center= -5.7D-01, -4.4D-01,  5.1D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.263476   1 C  pz                9      0.204945   1 C  pz        
-    28      0.161846   6 C  py               19     -0.160865   3 H  s         
+     5      0.263473   1 C  pz                9      0.204944   1 C  pz        
+    28      0.161844   6 C  py               19     -0.160861   3 H  s         
+    20     -0.145970   3 H  s                21      0.139079   4 H  s         
+    14      0.121801   2 C  pz               13      0.112919   2 C  py        
+    22      0.112375   4 H  s                32      0.106364   6 C  py        
 
- Vector   12  Occ=2.000000D+00  E=-3.796985D-01
+ Vector   12  Occ=2.000000D+00  E=-3.797052D-01
               MO Center= -2.5D-01, -4.8D-01,  2.0D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.181530   6 C  px               23      0.180121   5 H  s         
-     5      0.179146   1 C  pz               24      0.178321   5 H  s         
-    43     -0.177698  10 C  py               13      0.157839   2 C  py        
-    12     -0.154972   2 C  px               28     -0.153472   6 C  py        
+    27      0.181515   6 C  px               23      0.180115   5 H  s         
+     5      0.179166   1 C  pz               24      0.178313   5 H  s         
+    43     -0.177686  10 C  py               13      0.157822   2 C  py        
+    12     -0.154970   2 C  px               28     -0.153496   6 C  py        
+     9      0.149298   1 C  pz                4     -0.145919   1 C  py        
 
- Vector   13  Occ=2.000000D+00  E=-3.736123D-01
+ Vector   13  Occ=2.000000D+00  E=-3.736150D-01
               MO Center=  2.8D-01,  1.3D-01,  1.1D-01, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.242504  10 C  px               28     -0.202006   6 C  py        
-     4      0.187585   1 C  py               46      0.180574  10 C  px        
-    34      0.151404   7 H  s                51      0.151418  12 H  s         
+    42      0.242510  10 C  px               28     -0.201987   6 C  py        
+     4      0.187611   1 C  py               46      0.180578  10 C  px        
+    34      0.151388   7 H  s                51      0.151431  12 H  s         
+     8      0.149914   1 C  py               32     -0.146299   6 C  py        
+    49     -0.146930  11 H  s                36     -0.139689   8 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.568159D-01
+ Vector   14  Occ=2.000000D+00  E=-3.568225D-01
               MO Center=  9.9D-02,  1.1D-01, -1.9D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.224733   1 C  px               12     -0.215106   2 C  px        
-    42      0.190197  10 C  px                7      0.178511   1 C  px        
-    27      0.166446   6 C  px               37      0.153170   8 H  s         
-    46      0.152168  10 C  px               52      0.152710  12 H  s         
+     3      0.224729   1 C  px               12     -0.215102   2 C  px        
+    42      0.190191  10 C  px                7      0.178506   1 C  px        
+    27      0.166455   6 C  px               37      0.153170   8 H  s         
+    46      0.152166  10 C  px               52      0.152691  12 H  s         
+    16     -0.146887   2 C  px               39     -0.143183   9 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.447630D-01
+ Vector   15  Occ=2.000000D+00  E=-3.447647D-01
               MO Center=  3.2D-02, -6.5D-02, -1.6D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.244134   2 C  py               39     -0.196777   9 H  s         
-    17      0.184683   2 C  py               43     -0.185164  10 C  py        
-    20      0.161429   3 H  s                44      0.159494  10 C  pz        
-    29      0.150538   6 C  pz        
+    13      0.244145   2 C  py               39     -0.196750   9 H  s         
+    17      0.184690   2 C  py               43     -0.185182  10 C  py        
+    20      0.161419   3 H  s                44      0.159483  10 C  pz        
+    19      0.149891   3 H  s                29      0.150539   6 C  pz        
+     4     -0.146074   1 C  py                5     -0.139823   1 C  pz        
 
- Vector   16  Occ=2.000000D+00  E=-1.614598D-01
+ Vector   16  Occ=2.000000D+00  E=-1.614616D-01
               MO Center=  7.1D-01,  1.6D-01, -1.7D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.427207  10 C  pz               33      0.391378   6 C  pz        
-    44     -0.317552  10 C  pz               29      0.286935   6 C  pz        
-    32      0.226632   6 C  py               28      0.194207   6 C  py        
-    18      0.164422   2 C  pz               39      0.157007   9 H  s         
+    48     -0.427234  10 C  pz               33      0.391348   6 C  pz        
+    44     -0.317575  10 C  pz               29      0.286912   6 C  pz        
+    32      0.226623   6 C  py               28      0.194203   6 C  py        
+    18      0.164441   2 C  pz               39      0.156984   9 H  s         
+    45      0.136892  10 C  s                14      0.125973   2 C  pz        
 
- Vector   17  Occ=0.000000D+00  E=-2.717391D-02
+ Vector   17  Occ=0.000000D+00  E=-2.717455D-02
               MO Center=  4.3D-01,  3.1D-01, -7.6D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.831399   9 H  s                45     -0.487768  10 C  s         
-    48      0.442456  10 C  pz               33      0.283244   6 C  pz        
-    44      0.272824  10 C  pz               30     -0.268114   6 C  s         
-    38      0.251944   9 H  s                29      0.207638   6 C  pz        
-    50      0.192176  11 H  s                47      0.153899  10 C  py        
+    39      0.831275   9 H  s                45     -0.487836  10 C  s         
+    48      0.442431  10 C  pz               33      0.283365   6 C  pz        
+    44      0.272811  10 C  pz               30     -0.268140   6 C  s         
+    38      0.251927   9 H  s                29      0.207701   6 C  pz        
+    50      0.192226  11 H  s                47      0.153896  10 C  py        
 
- Vector   18  Occ=0.000000D+00  E= 3.246716D-02
+ Vector   18  Occ=0.000000D+00  E= 3.247599D-02
               MO Center=  2.7D-01, -3.0D-01, -3.1D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.788451   2 C  pz               39      0.721620   9 H  s         
-    20      0.489874   3 H  s                14      0.392989   2 C  pz        
-    15     -0.386372   2 C  s                33     -0.376666   6 C  pz        
-    32     -0.203396   6 C  py               30      0.185878   6 C  s         
-     6     -0.177848   1 C  s                 9      0.173457   1 C  pz        
+    18      0.788476   2 C  pz               39      0.721893   9 H  s         
+    20      0.489933   3 H  s                14      0.392977   2 C  pz        
+    15     -0.386485   2 C  s                33     -0.376634   6 C  pz        
+    32     -0.203375   6 C  py               30      0.185776   6 C  s         
+     6     -0.177901   1 C  s                 9      0.173488   1 C  pz        
 
- Vector   19  Occ=0.000000D+00  E= 1.289530D-01
+ Vector   19  Occ=0.000000D+00  E= 1.289508D-01
               MO Center= -3.7D-01, -1.7D-01,  2.6D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.463536   1 C  s                22     -0.874362   4 H  s         
-    24     -0.862643   5 H  s                52     -0.677235  12 H  s         
-    37     -0.639502   8 H  s                45      0.612492  10 C  s         
-    30      0.583466   6 C  s                47      0.506874  10 C  py        
-    20     -0.499286   3 H  s                50     -0.474366  11 H  s         
+     6      1.463527   1 C  s                22     -0.874431   4 H  s         
+    24     -0.862627   5 H  s                52     -0.677251  12 H  s         
+    37     -0.639430   8 H  s                45      0.612512  10 C  s         
+    30      0.583378   6 C  s                47      0.506904  10 C  py        
+    20     -0.499237   3 H  s                50     -0.474410  11 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.623211D-01
-              MO Center= -1.0D+00,  1.6D-02,  3.2D-01, r^2= 4.7D+00
+ Vector   20  Occ=0.000000D+00  E= 1.623134D-01
+              MO Center= -1.0D+00,  1.6D-02,  3.1D-01, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.131223   4 H  s                24     -1.032229   5 H  s         
-    50      0.838292  11 H  s                 8     -0.767821   1 C  py        
-     7      0.665561   1 C  px               46      0.638651  10 C  px        
-    52     -0.602939  12 H  s                47     -0.338455  10 C  py        
-     4     -0.208960   1 C  py               35     -0.207139   7 H  s         
+    22      1.131009   4 H  s                24     -1.032048   5 H  s         
+    50      0.838554  11 H  s                 8     -0.767579   1 C  py        
+     7      0.665652   1 C  px               46      0.638852  10 C  px        
+    52     -0.603158  12 H  s                47     -0.338445  10 C  py        
+     4     -0.208901   1 C  py               35     -0.206829   7 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.669256D-01
+ Vector   21  Occ=0.000000D+00  E= 1.669229D-01
               MO Center=  3.7D-01, -1.5D-01,  2.8D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.917386   7 H  s                37     -0.848090   8 H  s         
-    50      0.699419  11 H  s                 8      0.664790   1 C  py        
-    52     -0.611008  12 H  s                24      0.573959   5 H  s         
-    32      0.574671   6 C  py               46      0.555010  10 C  px        
-    15     -0.470007   2 C  s                 7      0.411205   1 C  px        
+    35      0.917452   7 H  s                37     -0.847904   8 H  s         
+    50      0.699250  11 H  s                 8      0.665084   1 C  py        
+    52     -0.610718  12 H  s                24      0.574294   5 H  s         
+    32      0.574666   6 C  py               46      0.554782  10 C  px        
+    15     -0.470052   2 C  s                 7      0.410952   1 C  px        
 
- Vector   22  Occ=0.000000D+00  E= 1.789469D-01
+ Vector   22  Occ=0.000000D+00  E= 1.789437D-01
               MO Center= -4.4D-01, -1.9D-01, -2.4D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.783245   1 C  s                20     -1.193099   3 H  s         
-    45     -0.871604  10 C  s                50      0.679157  11 H  s         
-    52      0.664027  12 H  s                30     -0.644341   6 C  s         
-    37      0.600020   8 H  s                22     -0.581553   4 H  s         
-    15     -0.535968   2 C  s                24     -0.501656   5 H  s         
+     6      1.783175   1 C  s                20     -1.192980   3 H  s         
+    45     -0.871835  10 C  s                50      0.679157  11 H  s         
+    52      0.664322  12 H  s                30     -0.644152   6 C  s         
+    37      0.600080   8 H  s                22     -0.581623   4 H  s         
+    15     -0.535849   2 C  s                24     -0.501761   5 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.035409D-01
+ Vector   23  Occ=0.000000D+00  E= 2.035371D-01
               MO Center= -4.6D-01,  2.5D-01, -1.8D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.569161  10 C  s                20     -1.072024   3 H  s         
-     9     -0.952415   1 C  pz               50     -0.850775  11 H  s         
-    52     -0.853572  12 H  s                15     -0.750498   2 C  s         
-    22      0.634040   4 H  s                24      0.571680   5 H  s         
-    30     -0.486965   6 C  s                18      0.442251   2 C  pz        
+    45      1.569095  10 C  s                20     -1.072124   3 H  s         
+     9     -0.952390   1 C  pz               50     -0.850722  11 H  s         
+    52     -0.853464  12 H  s                15     -0.750731   2 C  s         
+    22      0.633904   4 H  s                24      0.571501   5 H  s         
+    30     -0.487231   6 C  s                18      0.442300   2 C  pz        
 
- Vector   24  Occ=0.000000D+00  E= 2.076703D-01
+ Vector   24  Occ=0.000000D+00  E= 2.076732D-01
               MO Center=  4.9D-01, -6.3D-01,  3.1D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.740490   6 C  s                35     -1.031179   7 H  s         
-    37     -0.959538   8 H  s                20     -0.823957   3 H  s         
-     9     -0.769934   1 C  pz               45     -0.741925  10 C  s         
-    24      0.657931   5 H  s                52      0.491743  12 H  s         
-    22      0.475694   4 H  s                50      0.400819  11 H  s         
+    30      1.740525   6 C  s                35     -1.031166   7 H  s         
+    37     -0.959596   8 H  s                20     -0.824035   3 H  s         
+     9     -0.769996   1 C  pz               45     -0.741698  10 C  s         
+    24      0.657990   5 H  s                52      0.491559  12 H  s         
+    22      0.475728   4 H  s                50      0.400665  11 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.471949D-01
+ Vector   25  Occ=0.000000D+00  E= 2.471878D-01
               MO Center= -3.6D-01, -1.2D-02,  1.1D-01, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.672181   2 C  s                 6     -1.141658   1 C  s         
-     7     -1.071257   1 C  px               30     -0.872430   6 C  s         
-    46      0.706582  10 C  px               45     -0.666225  10 C  s         
-    50      0.654722  11 H  s                16     -0.603182   2 C  px        
-    52     -0.591079  12 H  s                47      0.541605  10 C  py        
+    15      2.671761   2 C  s                 6     -1.141543   1 C  s         
+     7     -1.071299   1 C  px               30     -0.872439   6 C  s         
+    46      0.706888  10 C  px               45     -0.665916  10 C  s         
+    50      0.654990  11 H  s                16     -0.603130   2 C  px        
+    52     -0.591489  12 H  s                47      0.541430  10 C  py        
 
- Vector   26  Occ=0.000000D+00  E= 2.495990D-01
+ Vector   26  Occ=0.000000D+00  E= 2.495975D-01
               MO Center=  4.7D-01, -2.1D-02,  3.2D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.144242   7 H  s                37     -0.919840   8 H  s         
-    52      0.866377  12 H  s                50     -0.779074  11 H  s         
-    22      0.757782   4 H  s                 8     -0.745682   1 C  py        
-    15      0.749209   2 C  s                46     -0.749129  10 C  px        
-    32      0.723062   6 C  py               24     -0.671291   5 H  s         
+    35      1.144431   7 H  s                37     -0.919789   8 H  s         
+    52      0.866072  12 H  s                50     -0.778703  11 H  s         
+    22      0.757734   4 H  s                15      0.750401   2 C  s         
+     8     -0.745826   1 C  py               46     -0.748774  10 C  px        
+    32      0.722995   6 C  py               24     -0.671135   5 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.557826D-01
+ Vector   27  Occ=0.000000D+00  E= 3.557777D-01
               MO Center=  3.4D-01,  2.3D-01, -5.9D-03, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      1.712967   2 C  px               17      1.645482   2 C  py        
-    47      1.532858  10 C  py               45     -1.469516  10 C  s         
-    15      1.456539   2 C  s                32     -1.373451   6 C  py        
-     7      1.131051   1 C  px                6      0.937048   1 C  s         
-    35     -0.936858   7 H  s                37      0.926093   8 H  s         
+    16      1.712762   2 C  px               17      1.645596   2 C  py        
+    47      1.532846  10 C  py               45     -1.469477  10 C  s         
+    15      1.456300   2 C  s                32     -1.373444   6 C  py        
+     7      1.131055   1 C  px                6      0.937012   1 C  s         
+    35     -0.936984   7 H  s                37      0.926251   8 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.077048D-01
+ Vector   28  Occ=0.000000D+00  E= 4.077076D-01
               MO Center=  8.5D-01, -3.0D-01,  1.7D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.263284   6 C  s                31      2.172210   6 C  px        
-    16      2.070514   2 C  px               17     -1.890186   2 C  py        
-    15      1.262012   2 C  s                47     -1.035727  10 C  py        
-    45      0.869197  10 C  s                32     -0.827372   6 C  py        
-    46     -0.823804  10 C  px                8      0.814064   1 C  py        
+    30     -2.263423   6 C  s                31      2.172278   6 C  px        
+    16      2.070689   2 C  px               17     -1.889969   2 C  py        
+    15      1.262363   2 C  s                47     -1.035532  10 C  py        
+    45      0.868988  10 C  s                32     -0.827480   6 C  py        
+    46     -0.823798  10 C  px                8      0.814068   1 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.476900D-01
-              MO Center= -4.3D-01, -9.0D-02, -2.4D-02, r^2= 3.4D+00
+ Vector   29  Occ=0.000000D+00  E= 6.476859D-01
+              MO Center= -4.3D-01, -8.9D-02, -2.4D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.622409   1 C  py                4     -0.461861   1 C  py        
-    46     -0.451758  10 C  px               31      0.409493   6 C  px        
-    27     -0.391318   6 C  px               23      0.385162   5 H  s         
-    42      0.353955  10 C  px                9     -0.331206   1 C  pz        
-    47     -0.325370  10 C  py               21     -0.323580   4 H  s         
+     8      0.622401   1 C  py                4     -0.461866   1 C  py        
+    46     -0.451778  10 C  px               31      0.409442   6 C  px        
+    27     -0.391283   6 C  px               23      0.385160   5 H  s         
+    42      0.353985  10 C  px                9     -0.331259   1 C  pz        
+    47     -0.325378  10 C  py               21     -0.323561   4 H  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.697979D-01
+              MO Center= -3.8D-01, -3.9D-01, -5.3D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.896927   1 C  px               32     -0.634111   6 C  py        
+     3     -0.613380   1 C  px               46     -0.525338  10 C  px        
+     9     -0.503967   1 C  pz               47      0.497002  10 C  py        
+    16      0.455780   2 C  px               39      0.404720   9 H  s         
+    28      0.354769   6 C  py                6      0.322559   1 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.055644D-01
+              MO Center= -4.4D-01, -2.5D-01,  9.9D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.802065   1 C  px               15     -0.761193   2 C  s         
+     8      0.663936   1 C  py                3     -0.510155   1 C  px        
+    47     -0.482338  10 C  py               16      0.478960   2 C  px        
+     9      0.437139   1 C  pz                4     -0.377591   1 C  py        
+    44     -0.355226  10 C  pz               43      0.350763  10 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.380233D-01
+              MO Center=  3.3D-03,  2.1D-01, -2.1D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.865569  10 C  py               39      0.790826   9 H  s         
+     9      0.600063   1 C  pz               14     -0.480843   2 C  pz        
+    43     -0.466634  10 C  py               16     -0.417313   2 C  px        
+    15      0.384972   2 C  s                 5     -0.369527   1 C  pz        
+    18      0.344407   2 C  pz               31      0.313223   6 C  px        
+
+ Vector   33  Occ=0.000000D+00  E= 7.752784D-01
+              MO Center=  2.2D-01,  5.8D-01, -2.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.833772  10 C  pz               44     -0.771496  10 C  pz        
+    39      0.749423   9 H  s                 9     -0.654099   1 C  pz        
+    38     -0.430061   9 H  s                18      0.406864   2 C  pz        
+    36     -0.335549   8 H  s                31      0.317337   6 C  px        
+    19     -0.280138   3 H  s                 5      0.260241   1 C  pz        
+
+ Vector   34  Occ=0.000000D+00  E= 7.916407D-01
+              MO Center=  7.6D-01, -3.4D-01,  1.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29      0.684191   6 C  pz               33     -0.651207   6 C  pz        
+     9      0.624473   1 C  pz               28      0.530700   6 C  py        
+    32     -0.497220   6 C  py               16     -0.372762   2 C  px        
+    44     -0.329697  10 C  pz               48      0.325727  10 C  pz        
+     5     -0.280947   1 C  pz               51      0.269673  12 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.035051D-01
+              MO Center=  6.4D-01,  2.3D-01, -2.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.057168   2 C  pz               33     -0.844593   6 C  pz        
+    48     -0.693451  10 C  pz               29      0.556488   6 C  pz        
+     9     -0.493866   1 C  pz               14     -0.493728   2 C  pz        
+    44      0.494657  10 C  pz               47     -0.492442  10 C  py        
+    16      0.459613   2 C  px               15     -0.422534   2 C  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.324511D-01
+              MO Center=  5.5D-01,  4.4D-02,  2.7D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.007175   2 C  py               47      0.924761  10 C  py        
+    18     -0.619646   2 C  pz               13     -0.572707   2 C  py        
+    31     -0.546071   6 C  px               34      0.529142   7 H  s         
+    49     -0.388699  11 H  s                14      0.355547   2 C  pz        
+    43     -0.352077  10 C  py               33     -0.348272   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.509419D-01
+              MO Center= -1.6D-02, -3.4D-01,  1.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.167543   2 C  px                7      0.836237   1 C  px        
+    12     -0.718597   2 C  px               18     -0.633225   2 C  pz        
+    31      0.577272   6 C  px                8      0.467931   1 C  py        
+    17      0.427192   2 C  py               27     -0.401764   6 C  px        
+    39     -0.389028   9 H  s                36     -0.376678   8 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.251242D-01
+              MO Center= -2.4D-01, -7.7D-02, -2.3D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.465829   2 C  py                8     -1.152061   1 C  py        
+    30      0.739897   6 C  s                22      0.719107   4 H  s         
+    39     -0.721552   9 H  s                45     -0.682842  10 C  s         
+    38      0.586653   9 H  s                 7      0.581421   1 C  px        
+    50      0.523837  11 H  s                 4      0.517957   1 C  py        
+
+ Vector   39  Occ=0.000000D+00  E= 9.544569D-01
+              MO Center= -2.6D-01, -3.1D-01, -8.9D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.381177   2 C  px                8      1.295013   1 C  py        
+    30     -1.128234   6 C  s                17     -1.091197   2 C  py        
+    24      0.861361   5 H  s                45      0.802963  10 C  s         
+     7     -0.735506   1 C  px               46     -0.722020  10 C  px        
+    22     -0.676656   4 H  s                39     -0.553724   9 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 1.000819D+00
+              MO Center=  2.9D-02,  9.2D-02, -1.3D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.244145  10 C  px                9     -1.002836   1 C  pz        
+    16     -0.906055   2 C  px               52     -0.904147  12 H  s         
+    20     -0.841116   3 H  s                37     -0.739745   8 H  s         
+    50      0.702426  11 H  s                 6     -0.681564   1 C  s         
+    18      0.671252   2 C  pz               42     -0.616784  10 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.036933D+00
+              MO Center= -3.4D-01,  6.3D-02, -1.7D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.238228  10 C  px               50      0.996904  11 H  s         
+    20      0.912007   3 H  s                16     -0.822736   2 C  px        
+    32      0.819242   6 C  py                6     -0.723545   1 C  s         
+    17     -0.666189   2 C  py               35      0.649765   7 H  s         
+    52     -0.600516  12 H  s                19     -0.583530   3 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.065745D+00
+              MO Center= -4.2D-01, -2.7D-01,  2.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.146022   6 C  py               22      1.095943   4 H  s         
+    35      0.957669   7 H  s                37     -0.750586   8 H  s         
+    21     -0.701592   4 H  s                50     -0.665357  11 H  s         
+    46     -0.624333  10 C  px               17     -0.544691   2 C  py        
+    20     -0.542714   3 H  s                31      0.541701   6 C  px        
+
+ Vector   43  Occ=0.000000D+00  E= 1.077031D+00
+              MO Center=  1.3D-01, -5.1D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      0.970747   8 H  s                35     -0.814002   7 H  s         
+    46      0.779788  10 C  px               20     -0.698100   3 H  s         
+    24      0.673399   5 H  s                31     -0.627710   6 C  px        
+    32     -0.596424   6 C  py               33      0.576514   6 C  pz        
+    18     -0.565262   2 C  pz               52     -0.552862  12 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.090413D+00
+              MO Center= -7.9D-01, -8.6D-01,  3.8D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.951281   5 H  s                24     -0.800261   5 H  s         
+    32     -0.770923   6 C  py               46      0.642480  10 C  px        
+    31     -0.574896   6 C  px               21     -0.569316   4 H  s         
+    37      0.503408   8 H  s                30     -0.414820   6 C  s         
+    17     -0.406387   2 C  py                8      0.374272   1 C  py        
+
+ Vector   45  Occ=0.000000D+00  E= 1.130852D+00
+              MO Center=  1.0D+00,  7.4D-01, -8.8D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.455099   2 C  py               47      1.302420  10 C  py        
+    52     -1.044597  12 H  s                31     -0.962156   6 C  px        
+    37      0.819623   8 H  s                51      0.815433  12 H  s         
+    35      0.698605   7 H  s                50     -0.670463  11 H  s         
+    32      0.656913   6 C  py               36     -0.566909   8 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.137347D+00
+              MO Center= -5.1D-01, -2.4D-01,  1.7D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.914596   2 C  px               24      0.847575   5 H  s         
+     7      0.808797   1 C  px               22      0.739435   4 H  s         
+     9     -0.665552   1 C  pz               17      0.656051   2 C  py        
+    35     -0.624963   7 H  s                32     -0.572350   6 C  py        
+    47      0.554099  10 C  py               31      0.526591   6 C  px        
+
+ Vector   47  Occ=0.000000D+00  E= 1.218115D+00
+              MO Center=  1.0D-01,  3.6D-01, -1.7D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.588979   2 C  px               17     -1.838068   2 C  py        
+    30     -1.803690   6 C  s                46     -1.471274  10 C  px        
+    31      1.268487   6 C  px               45      0.968025  10 C  s         
+    18      0.718482   2 C  pz                6      0.686221   1 C  s         
+    49     -0.669240  11 H  s                51      0.583146  12 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.480968D+00
+              MO Center=  3.3D-01, -4.2D-01, -8.3D-03, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.629341   2 C  px               17      2.301814   2 C  py        
+    45     -1.730436  10 C  s                32     -1.678293   6 C  py        
+     6      1.284361   1 C  s                31     -0.960358   6 C  px        
+    33      0.861170   6 C  pz               46     -0.857387  10 C  px        
+     7      0.826891   1 C  px               30     -0.819583   6 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.519708D+00
+              MO Center=  6.3D-01, -2.8D-01,  1.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.536364   6 C  s                 6      1.607234   1 C  s         
+    26     -1.342699   6 C  s                18     -1.048468   2 C  pz        
+    17      1.001488   2 C  py               41     -0.817109  10 C  s         
+    35     -0.780998   7 H  s                 2     -0.644345   1 C  s         
+    45      0.582898  10 C  s                33      0.495371   6 C  pz        
+
+ Vector   50  Occ=0.000000D+00  E= 1.655272D+00
+              MO Center=  4.9D-01,  7.0D-01, -7.1D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      3.636717  10 C  s                30     -2.400713   6 C  s         
+    41     -1.624537  10 C  s                17     -1.565920   2 C  py        
+    26      1.036782   6 C  s                16      0.887098   2 C  px        
+    15     -0.720833   2 C  s                47     -0.624057  10 C  py        
+     6      0.603325   1 C  s                52     -0.604834  12 H  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.870605D+00
+              MO Center= -3.7D-01, -3.6D-01,  5.8D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.109986   1 C  s                30     -2.630685   6 C  s         
+    16      2.565067   2 C  px               45     -2.439784  10 C  s         
+    15      2.021030   2 C  s                 2     -1.595444   1 C  s         
+    17      1.428839   2 C  py               32     -1.142966   6 C  py        
+    26      0.781218   6 C  s                47      0.725113  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.137090D+00
+              MO Center= -1.4D-01, -2.6D-01, -1.2D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.235679   2 C  s                 6     -2.978911   1 C  s         
+    30     -2.071785   6 C  s                11     -1.886650   2 C  s         
+    45     -1.138455  10 C  s                 2      1.096501   1 C  s         
+     7     -0.670587   1 C  px               32     -0.645330   6 C  py        
+    38     -0.580888   9 H  s                18     -0.537181   2 C  pz        
 
 
  center of mass
  --------------
- x =   0.11454829 y =  -0.13054088 z =   0.03988817
+ x =   0.11455262 y =  -0.13054464 z =   0.03986756
 
  moments of inertia (a.u.)
  ------------------
-         196.456432064063         -15.076191079151          -6.570996507540
-         -15.076191079151         226.772688786355          49.344147129028
-          -6.570996507540          49.344147129028         364.310680697862
+         196.456365614259         -15.076450728158          -6.572685030244
+         -15.076450728158         226.773544391305          49.345497872591
+          -6.572685030244          49.345497872591         364.309669812318
 
      Multipole analysis of the density
      ---------------------------------
@@ -48853,19 +79525,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.355024     -1.615106     -1.615106      2.875188
-     1   0 1 0     -0.116912      2.180077      2.180077     -4.477066
-     1   0 0 1     -0.054334     -0.527347     -0.527347      1.000361
+     1   1 0 0     -0.354657     -1.614978     -1.614978      2.875298
+     1   0 1 0     -0.117441      2.179861      2.179861     -4.477162
+     1   0 0 1     -0.054210     -0.527023     -0.527023      0.999835
 
-     2   2 0 0    -19.684521    -73.827722    -73.827722    127.970924
-     2   1 1 0      0.886966     -4.877679     -4.877679     10.642325
-     2   1 0 1     -0.479276     -1.962226     -1.962226      3.445176
-     2   0 2 0    -20.477378    -64.017489    -64.017489    107.557601
-     2   0 1 1      0.387026     15.198412     15.198412    -30.009798
-     2   0 0 2    -20.887596    -21.819073    -21.819073     22.750550
+     2   2 0 0    -19.683435    -73.827132    -73.827132    127.970830
+     2   1 1 0      0.886386     -4.878020     -4.878020     10.642426
+     2   1 0 1     -0.479230     -1.962608     -1.962608      3.445985
+     2   0 2 0    -20.477517    -64.017318    -64.017318    107.557120
+     2   0 1 1      0.387468     15.198840     15.198840    -30.010212
+     2   0 0 2    -20.887627    -21.819174    -21.819174     22.750721
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -48886,28 +79619,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.345883  -1.421841   0.306492   -0.000676   0.001818  -0.002022
-   2 C       0.222669  -0.126438   0.097511   -0.009200   0.016209  -0.005464
-   3 H      -2.866445  -2.224936  -1.524103    0.002021   0.000737   0.000603
-   4 H      -3.840020  -0.107604   0.856040   -0.001201  -0.002442  -0.001542
-   5 H      -2.261775  -2.954396   1.675061   -0.000081   0.002528  -0.002514
-   6 C       2.444956  -1.383339   0.604356   -0.004456   0.001732  -0.019476
-   7 H       2.442153  -2.986832   1.830401   -0.001950   0.016930   0.005497
-   8 H       4.173806  -0.306386   0.402609   -0.004202   0.002994  -0.002477
-   9 H       0.861406  -0.105735  -2.463201    0.020826  -0.044932  -0.013516
-  10 C       0.270254   2.460202  -0.802070   -0.004157   0.000488   0.022094
-  11 H      -1.297853   3.686110  -0.259231    0.004172   0.005280   0.018894
-  12 H       2.111932   3.351207  -0.754947   -0.001096  -0.001343  -0.000077
+   1 C      -2.345877  -1.421847   0.306470   -0.000677   0.001817  -0.002021
+   2 C       0.222687  -0.126469   0.097448   -0.009201   0.016207  -0.005469
+   3 H      -2.866461  -2.224940  -1.524110    0.002023   0.000738   0.000605
+   4 H      -3.840004  -0.107590   0.856042   -0.001203  -0.002442  -0.001541
+   5 H      -2.261766  -2.954387   1.675056   -0.000081   0.002527  -0.002512
+   6 C       2.444965  -1.383314   0.604392   -0.004455   0.001729  -0.019479
+   7 H       2.442145  -2.986829   1.830381   -0.001950   0.016931   0.005501
+   8 H       4.173797  -0.306380   0.402608   -0.004202   0.002994  -0.002477
+   9 H       0.861389  -0.105744  -2.463128    0.020823  -0.044923  -0.013512
+  10 C       0.270244   2.460195  -0.802126   -0.004155   0.000486   0.022094
+  11 H      -1.297852   3.686114  -0.259175    0.004172   0.005280   0.018889
+  12 H       2.111934   3.351204  -0.754938   -0.001095  -0.001343  -0.000077
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     6
- neb: final energy  -156.20536869009919     
+ neb: final energy  -156.20537060411073     
  neb: running bead                     7
 
                                  NWChem DFT Module
@@ -48917,6 +79650,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -48933,9 +79676,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -48964,7 +79707,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -48976,315 +79719,572 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    334.9
-   Time prior to 1st pass:    334.9
+   Time after variat. SCF:     58.3
+   Time prior to 1st pass:     58.3
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215554
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.950D+05 #integrals = 8.900D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1149533
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2731381508 -2.77D+02  6.27D-04  6.13D-04   335.4
- d= 0,ls=0.0,diis     2   -156.2732725032 -1.34D-04  1.78D-04  2.42D-05   335.8
- d= 0,ls=0.0,diis     3   -156.2732728247 -3.22D-07  8.64D-05  2.80D-05   336.0
- d= 0,ls=0.0,diis     4   -156.2732764255 -3.60D-06  1.67D-05  5.23D-07   336.3
- d= 0,ls=0.0,diis     5   -156.2732765010 -7.55D-08  5.90D-06  5.67D-08   336.6
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2732765070 -6.03D-09  2.45D-06  2.10D-08   336.9
- d= 0,ls=0.0,diis     7   -156.2732765099 -2.90D-09  6.39D-07  3.63D-10   337.2
+ d= 0,ls=0.0,diis     1   -156.2731378747 -2.77D+02  6.27D-04  6.14D-04    58.3
+ d= 0,ls=0.0,diis     2   -156.2732724162 -1.35D-04  1.76D-04  2.41D-05    58.4
+ d= 0,ls=0.0,diis     3   -156.2732727833 -3.67D-07  8.52D-05  2.77D-05    58.4
+ d= 0,ls=0.0,diis     4   -156.2732763232 -3.54D-06  1.67D-05  4.88D-07    58.5
+ d= 0,ls=0.0,diis     5   -156.2732763983 -7.51D-08  4.68D-06  2.95D-08    58.5
 
 
-         Total DFT energy =     -156.273276509927
-      One electron energy =     -447.426229327365
-           Coulomb energy =      194.936753532508
-    Exchange-Corr. energy =      -24.555432078484
- Nuclear repulsion energy =      120.771631363414
+         Total DFT energy =     -156.273276398255
+      One electron energy =     -447.426180624486
+           Coulomb energy =      194.936587405744
+    Exchange-Corr. energy =      -24.555417138070
+ Nuclear repulsion energy =      120.771733958557
 
- Numeric. integr. density =       32.000031235226
+ Numeric. integr. density =       32.000031239157
 
-     Total iterative time =      2.3s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.008572D+01
+ Vector    1  Occ=2.000000D+00  E=-1.013755D+01
+              MO Center=  1.3D-01, -1.0D-01,  1.4D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985649   2 C  s                11      0.112666   2 C  s         
+    15     -0.101807   2 C  s                30      0.032531   6 C  s         
+    40     -0.029373  10 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.013110D+01
+              MO Center=  1.7D-01,  1.2D+00, -5.3D-01, r^2= 3.3D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.985473  10 C  s                41      0.110316  10 C  s         
+    45     -0.083595  10 C  s                10      0.029331   2 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011878D+01
+              MO Center= -1.2D+00, -7.7D-01,  1.8D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.985892   1 C  s                 2      0.112518   1 C  s         
+     6     -0.094666   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.008570D+01
               MO Center=  1.3D+00, -7.2D-01,  4.1D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985482   6 C  s         
+    25      0.985482   6 C  s                26      0.107191   6 C  s         
+    30     -0.082679   6 C  s                15      0.025054   2 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.284420D-01
+ Vector    5  Occ=2.000000D+00  E=-8.284486D-01
               MO Center=  1.3D-01, -9.2D-03, -3.8D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.392035   2 C  s                45      0.230614  10 C  s         
-     6      0.189188   1 C  s                10     -0.168748   2 C  s         
-    11      0.165535   2 C  s                30      0.153673   6 C  s         
+    15      0.392035   2 C  s                45      0.230622  10 C  s         
+     6      0.189199   1 C  s                10     -0.168747   2 C  s         
+    11      0.165535   2 C  s                30      0.153653   6 C  s         
+    40     -0.106244  10 C  s                41      0.105290  10 C  s         
+    26      0.101798   6 C  s                25     -0.092525   6 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.984065D-01
+ Vector    6  Occ=2.000000D+00  E=-6.984148D-01
               MO Center= -7.4D-01, -4.0D-01,  6.8D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.563249   1 C  s                45     -0.270183  10 C  s         
-     1     -0.184537   1 C  s                 2      0.174700   1 C  s         
+     6      0.563249   1 C  s                45     -0.270215  10 C  s         
+     1     -0.184535   1 C  s                 2      0.174700   1 C  s         
+    12     -0.136486   2 C  px               30     -0.116701   6 C  s         
+    23      0.110456   5 H  s                19      0.105568   3 H  s         
+    21      0.105823   4 H  s                40      0.091747  10 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.703924D-01
+ Vector    7  Occ=2.000000D+00  E=-6.703930D-01
               MO Center=  6.3D-01,  3.2D-02,  9.9D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.414354   6 C  s                45     -0.400772  10 C  s         
-    26      0.168973   6 C  s                25     -0.163369   6 C  s         
+    30      0.414350   6 C  s                45     -0.400753  10 C  s         
+    26      0.168977   6 C  s                25     -0.163374   6 C  s         
+    13     -0.149181   2 C  py               40      0.133938  10 C  s         
+    12      0.132554   2 C  px               41     -0.130811  10 C  s         
+    34      0.105919   7 H  s                49     -0.087918  11 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.233103D-01
+ Vector    8  Occ=2.000000D+00  E=-5.233125D-01
               MO Center=  3.1D-01,  2.1D-01,  2.1D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.467820   2 C  s                45     -0.285744  10 C  s         
-    30     -0.267725   6 C  s                43     -0.201000  10 C  py        
-     6     -0.178741   1 C  s         
+    15      0.467810   2 C  s                45     -0.285749  10 C  s         
+    30     -0.267719   6 C  s                43     -0.201012  10 C  py        
+     6     -0.178742   1 C  s                27     -0.139054   6 C  px        
+     3      0.137686   1 C  px               51     -0.126681  12 H  s         
+    10     -0.114411   2 C  s                49     -0.109626  11 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.703665D-01
+ Vector    9  Occ=2.000000D+00  E=-4.703719D-01
               MO Center= -4.1D-02,  5.6D-02, -9.5D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.159602   1 C  px               43      0.153990  10 C  py        
+     3      0.159608   1 C  px               43      0.153991  10 C  py        
+    49      0.143204  11 H  s                14      0.142217   2 C  pz        
+    42     -0.131374  10 C  px               19     -0.123594   3 H  s         
+    27     -0.123342   6 C  px               15      0.120469   2 C  s         
+     6     -0.118323   1 C  s                12     -0.116352   2 C  px        
 
- Vector   10  Occ=2.000000D+00  E=-4.473501D-01
+ Vector   10  Occ=2.000000D+00  E=-4.473521D-01
               MO Center=  2.1D-01, -1.6D-01,  1.7D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.206139   1 C  py               27      0.201315   6 C  px        
-    30      0.191933   6 C  s                42     -0.185832  10 C  px        
-    12     -0.170711   2 C  px        
+     4      0.206152   1 C  py               27      0.201311   6 C  px        
+    30      0.191966   6 C  s                42     -0.185829  10 C  px        
+    12     -0.170691   2 C  px                8      0.143565   1 C  py        
+    23     -0.140387   5 H  s                51     -0.140103  12 H  s         
+    16     -0.138794   2 C  px               46     -0.131759  10 C  px        
 
- Vector   11  Occ=2.000000D+00  E=-4.287664D-01
+ Vector   11  Occ=2.000000D+00  E=-4.287714D-01
               MO Center= -2.6D-01, -4.4D-01,  1.1D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.208969   6 C  py                5      0.189941   1 C  pz        
-    21      0.159206   4 H  s         
+    28      0.208967   6 C  py                5      0.189945   1 C  pz        
+    21      0.159212   4 H  s                 9      0.149382   1 C  pz        
+    32      0.139885   6 C  py               22      0.135753   4 H  s         
+    34     -0.135290   7 H  s                 4      0.130925   1 C  py        
+     3     -0.128842   1 C  px               44      0.121289  10 C  pz        
 
- Vector   12  Occ=2.000000D+00  E=-3.891983D-01
+ Vector   12  Occ=2.000000D+00  E=-3.892052D-01
               MO Center= -4.4D-01, -3.9D-01, -6.8D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.275523   1 C  pz                9      0.222411   1 C  pz        
-    19     -0.183055   3 H  s                20     -0.171147   3 H  s         
+     5      0.275530   1 C  pz                9      0.222414   1 C  pz        
+    19     -0.183056   3 H  s                20     -0.171143   3 H  s         
+    43     -0.149888  10 C  py               28     -0.146743   6 C  py        
+    23      0.142827   5 H  s                24      0.138105   5 H  s         
+    47     -0.134889  10 C  py               12     -0.120680   2 C  px        
 
- Vector   13  Occ=2.000000D+00  E=-3.730562D-01
+ Vector   13  Occ=2.000000D+00  E=-3.730586D-01
               MO Center= -1.1D-01, -3.0D-01,  2.5D-01, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.217737   1 C  py               27     -0.188086   6 C  px        
-     8      0.177502   1 C  py               21      0.172231   4 H  s         
-    42      0.169397  10 C  px               22      0.166426   4 H  s         
-     3     -0.159804   1 C  px               36     -0.160215   8 H  s         
-    23     -0.155583   5 H  s                37     -0.154808   8 H  s         
+     4      0.217745   1 C  py               27     -0.188080   6 C  px        
+     8      0.177509   1 C  py               21      0.172219   4 H  s         
+    42      0.169412  10 C  px               22      0.166413   4 H  s         
+     3     -0.159769   1 C  px               36     -0.160214   8 H  s         
+    23     -0.155581   5 H  s                37     -0.154802   8 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.524289D-01
+ Vector   14  Occ=2.000000D+00  E=-3.524342D-01
               MO Center=  6.1D-02,  2.3D-01, -3.4D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.243262   2 C  px                3      0.228708   1 C  px        
-    42      0.220267  10 C  px               52      0.200363  12 H  s         
-     7      0.179319   1 C  px               51      0.176194  12 H  s         
-    46      0.174194  10 C  px               27      0.161750   6 C  px        
-    16     -0.153536   2 C  px        
+    12     -0.243267   2 C  px                3      0.228714   1 C  px        
+    42      0.220265  10 C  px               52      0.200354  12 H  s         
+     7      0.179322   1 C  px               51      0.176188  12 H  s         
+    46      0.174196  10 C  px               27      0.161773   6 C  px        
+    16     -0.153541   2 C  px                4      0.139554   1 C  py        
 
- Vector   15  Occ=2.000000D+00  E=-3.262729D-01
+ Vector   15  Occ=2.000000D+00  E=-3.262747D-01
               MO Center=  1.5D-01,  1.8D-01, -1.4D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.279830   2 C  py               44      0.229224  10 C  pz        
-    17      0.211765   2 C  py               48      0.193871  10 C  pz        
-    39     -0.184937   9 H  s                29      0.172469   6 C  pz        
-    43     -0.166144  10 C  py               33      0.150761   6 C  pz        
+    13      0.279833   2 C  py               44      0.229220  10 C  pz        
+    17      0.211765   2 C  py               48      0.193868  10 C  pz        
+    39     -0.184933   9 H  s                29      0.172471   6 C  pz        
+    43     -0.166153  10 C  py               33      0.150759   6 C  pz        
+    50     -0.142522  11 H  s                35      0.129147   7 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.050393D-01
+ Vector   16  Occ=2.000000D+00  E=-2.050397D-01
               MO Center=  6.8D-01, -1.5D-01, -3.2D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.334945   6 C  pz               18      0.308736   2 C  pz        
-    29      0.288162   6 C  pz               48     -0.259916  10 C  pz        
-    14      0.256552   2 C  pz               44     -0.230441  10 C  pz        
-    32      0.213150   6 C  py               39      0.210377   9 H  s         
-    28      0.192265   6 C  py        
+    33      0.334934   6 C  pz               18      0.308754   2 C  pz        
+    29      0.288155   6 C  pz               48     -0.259915  10 C  pz        
+    14      0.256565   2 C  pz               44     -0.230441  10 C  pz        
+    32      0.213146   6 C  py               39      0.210366   9 H  s         
+    28      0.192263   6 C  py               45      0.119272  10 C  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.394850D-02
-              MO Center=  4.1D-01, -4.0D-01, -9.3D-03, r^2= 2.7D+00
+ Vector   17  Occ=0.000000D+00  E= 3.395263D-02
+              MO Center=  4.1D-01, -4.0D-01, -9.2D-03, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.665179   2 C  pz               39      0.523791   9 H  s         
-    33     -0.501872   6 C  pz               20      0.467342   3 H  s         
-    14      0.361240   2 C  pz               32     -0.276475   6 C  py        
-    29     -0.236649   6 C  pz                6     -0.202518   1 C  s         
-    17      0.200750   2 C  py                9      0.177713   1 C  pz        
+    18      0.665181   2 C  pz               39      0.523646   9 H  s         
+    33     -0.501918   6 C  pz               20      0.467336   3 H  s         
+    14      0.361238   2 C  pz               32     -0.276492   6 C  py        
+    29     -0.236675   6 C  pz                6     -0.202483   1 C  s         
+    17      0.200758   2 C  py                9      0.177719   1 C  pz        
 
- Vector   18  Occ=0.000000D+00  E= 4.500910D-02
+ Vector   18  Occ=0.000000D+00  E= 4.500328D-02
               MO Center=  1.5D-01,  6.1D-01, -9.1D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.013796   9 H  s                45     -0.918501  10 C  s         
-    48      0.544625  10 C  pz               50      0.471748  11 H  s         
-     6     -0.271464   1 C  s                44      0.257587  10 C  pz        
-    30     -0.239185   6 C  s                22      0.234460   4 H  s         
-    15     -0.199780   2 C  s                38      0.196555   9 H  s         
+    39      1.013887   9 H  s                45     -0.918519  10 C  s         
+    48      0.544608  10 C  pz               50      0.471756  11 H  s         
+     6     -0.271497   1 C  s                44      0.257577  10 C  pz        
+    30     -0.239133   6 C  s                22      0.234445   4 H  s         
+    15     -0.199779   2 C  s                38      0.196569   9 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.335156D-01
+ Vector   19  Occ=0.000000D+00  E= 1.335141D-01
               MO Center=  2.4D-02, -1.9D-01,  2.1D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.388564   1 C  s                24     -0.923203   5 H  s         
-    52     -0.851856  12 H  s                37     -0.709857   8 H  s         
-    22     -0.645955   4 H  s                30      0.624028   6 C  s         
-    45      0.509152  10 C  s                31      0.484206   6 C  px        
-    47      0.481835  10 C  py               20     -0.458305   3 H  s         
+     6      1.388643   1 C  s                24     -0.923238   5 H  s         
+    52     -0.851885  12 H  s                37     -0.709769   8 H  s         
+    22     -0.646019   4 H  s                30      0.623918   6 C  s         
+    45      0.509160  10 C  s                31      0.484164   6 C  px        
+    47      0.481828  10 C  py               20     -0.458321   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.614883D-01
+ Vector   20  Occ=0.000000D+00  E= 1.614822D-01
               MO Center= -4.3D-01,  8.4D-01, -9.5D-02, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.161251  11 H  s                22      0.909771   4 H  s         
-    46      0.881708  10 C  px               52     -0.785750  12 H  s         
-     7      0.652882   1 C  px               39     -0.499512   9 H  s         
-    47     -0.401804  10 C  py               48     -0.386752  10 C  pz        
-     8     -0.339986   1 C  py               24     -0.311530   5 H  s         
+    50      1.161189  11 H  s                22      0.910009   4 H  s         
+    46      0.881654  10 C  px               52     -0.785683  12 H  s         
+     7      0.652869   1 C  px               39     -0.499556   9 H  s         
+    47     -0.401889  10 C  py               48     -0.386729  10 C  pz        
+     8     -0.340253   1 C  py               24     -0.311791   5 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.691417D-01
+ Vector   21  Occ=0.000000D+00  E= 1.691403D-01
               MO Center= -8.7D-02, -7.2D-01,  5.2D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.010749   5 H  s                 8      0.926543   1 C  py        
-    35      0.897184   7 H  s                22     -0.812715   4 H  s         
-    37     -0.814439   8 H  s                32      0.627884   6 C  py        
-    33     -0.378242   6 C  pz               47      0.281811  10 C  py        
-    31      0.264593   6 C  px                4      0.254500   1 C  py        
+    24      1.010677   5 H  s                 8      0.926477   1 C  py        
+    35      0.897225   7 H  s                22     -0.812525   4 H  s         
+    37     -0.814415   8 H  s                32      0.627855   6 C  py        
+    33     -0.378271   6 C  pz               47      0.281643  10 C  py        
+    31      0.264595   6 C  px                4      0.254487   1 C  py        
 
- Vector   22  Occ=0.000000D+00  E= 1.796626D-01
-              MO Center= -6.3D-01,  4.7D-03, -2.2D-01, r^2= 5.8D+00
+ Vector   22  Occ=0.000000D+00  E= 1.796580D-01
+              MO Center= -6.3D-01,  4.9D-03, -2.2D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.697660   1 C  s                20     -1.131255   3 H  s         
-    45     -0.963901  10 C  s                50      0.866055  11 H  s         
-    22     -0.718096   4 H  s                52      0.626734  12 H  s         
-    47     -0.509439  10 C  py               30     -0.497432   6 C  s         
-    37      0.492693   8 H  s                24     -0.459419   5 H  s         
+     6      1.697540   1 C  s                20     -1.131200   3 H  s         
+    45     -0.964044  10 C  s                50      0.866139  11 H  s         
+    22     -0.718007   4 H  s                52      0.626902  12 H  s         
+    47     -0.509525  10 C  py               30     -0.497252   6 C  s         
+    37      0.492684   8 H  s                24     -0.459441   5 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.011124D-01
+ Vector   23  Occ=0.000000D+00  E= 2.011134D-01
               MO Center=  8.2D-01,  2.7D-01,  1.0D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -1.506495  10 C  s                30      1.418846   6 C  s         
-    52      0.989343  12 H  s                35     -0.932004   7 H  s         
-    37     -0.907791   8 H  s                50      0.738417  11 H  s         
-    15      0.553883   2 C  s                20      0.539075   3 H  s         
-     9      0.404284   1 C  pz               48     -0.402814  10 C  pz        
+    45     -1.506421  10 C  s                30      1.418411   6 C  s         
+    52      0.989192  12 H  s                35     -0.931738   7 H  s         
+    37     -0.907641   8 H  s                50      0.738394  11 H  s         
+    15      0.554263   2 C  s                20      0.539803   3 H  s         
+     9      0.404898   1 C  pz               48     -0.402876  10 C  pz        
 
- Vector   24  Occ=0.000000D+00  E= 2.087062D-01
+ Vector   24  Occ=0.000000D+00  E= 2.087049D-01
               MO Center= -7.5D-01, -8.5D-01,  2.0D-02, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.289564   3 H  s                 9      1.177406   1 C  pz        
-    30     -1.091182   6 C  s                24     -0.826030   5 H  s         
-    22     -0.819674   4 H  s                35      0.602136   7 H  s         
-    37      0.544861   8 H  s                15      0.441114   2 C  s         
-    18     -0.346966   2 C  pz               39     -0.345273   9 H  s         
+    20      1.289301   3 H  s                 9      1.177176   1 C  pz        
+    30     -1.091908   6 C  s                24     -0.825916   5 H  s         
+    22     -0.819602   4 H  s                35      0.602566   7 H  s         
+    37      0.545380   8 H  s                15      0.440789   2 C  s         
+    18     -0.346806   2 C  pz               39     -0.345234   9 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.408270D-01
+ Vector   25  Occ=0.000000D+00  E= 2.408255D-01
               MO Center=  2.1D-01, -2.5D-01,  3.6D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.065737   7 H  s                24     -0.937787   5 H  s         
-    52      0.830885  12 H  s                46     -0.783457  10 C  px        
-    22      0.771913   4 H  s                50     -0.734860  11 H  s         
-    37     -0.711176   8 H  s                 8     -0.671993   1 C  py        
-    32      0.607050   6 C  py               45     -0.576322  10 C  s         
+    35      1.065787   7 H  s                24     -0.937801   5 H  s         
+    52      0.830857  12 H  s                46     -0.783452  10 C  px        
+    22      0.771803   4 H  s                50     -0.734821  11 H  s         
+    37     -0.711168   8 H  s                 8     -0.671860   1 C  py        
+    32      0.607064   6 C  py               45     -0.576317  10 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.560150D-01
+ Vector   26  Occ=0.000000D+00  E= 2.560086D-01
               MO Center= -4.1D-01, -1.5D-01,  7.3D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.874099   2 C  s                 6     -1.236490   1 C  s         
-     7     -1.067576   1 C  px               47      0.861594  10 C  py        
-    45     -0.844452  10 C  s                30     -0.741695   6 C  s         
-    16     -0.736645   2 C  px                8     -0.616946   1 C  py        
-    31      0.449247   6 C  px               35      0.429244   7 H  s         
+    15      2.874033   2 C  s                 6     -1.236399   1 C  s         
+     7     -1.067504   1 C  px               47      0.861654  10 C  py        
+    45     -0.844493  10 C  s                30     -0.741760   6 C  s         
+    16     -0.736643   2 C  px                8     -0.616997   1 C  py        
+    31      0.449194   6 C  px               35      0.429411   7 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.470994D-01
-              MO Center=  3.9D-01,  8.0D-02,  6.2D-04, r^2= 4.6D+00
+ Vector   27  Occ=0.000000D+00  E= 3.470976D-01
+              MO Center=  3.9D-01,  8.0D-02,  6.5D-04, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.776329   2 C  py               45     -1.492126  10 C  s         
-    16      1.468975   2 C  px               47      1.417575  10 C  py        
-    32     -1.327144   6 C  py                7      1.165132   1 C  px        
-    37      1.143196   8 H  s                 6      1.045954   1 C  s         
-    35     -1.015849   7 H  s                15      0.875535   2 C  s         
+    17      1.776333   2 C  py               45     -1.492073  10 C  s         
+    16      1.468895   2 C  px               47      1.417529  10 C  py        
+    32     -1.327178   6 C  py                7      1.165120   1 C  px        
+    37      1.143291   8 H  s                 6      1.045936   1 C  s         
+    35     -1.015944   7 H  s                15      0.875400   2 C  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.163878D-01
+ Vector   28  Occ=0.000000D+00  E= 4.163933D-01
               MO Center=  1.0D+00, -5.4D-01,  3.1D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.853499   6 C  s                16     -2.526763   2 C  px        
-    31     -2.411851   6 C  px               15     -2.131849   2 C  s         
-    17      1.534521   2 C  py               32      1.125169   6 C  py        
-     8     -0.838263   1 C  py               46      0.807470  10 C  px        
-    18     -0.742980   2 C  pz               52     -0.673080  12 H  s         
+    30      2.853574   6 C  s                16     -2.526818   2 C  px        
+    31     -2.411883   6 C  px               15     -2.131998   2 C  s         
+    17      1.534442   2 C  py               32      1.125194   6 C  py        
+     8     -0.838256   1 C  py               46      0.807457  10 C  px        
+    18     -0.743003   2 C  pz               52     -0.673055  12 H  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.482227D-01
+ Vector   29  Occ=0.000000D+00  E= 6.482184D-01
               MO Center= -4.8D-01,  7.7D-02, -1.2D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.561844   1 C  py               46     -0.467344  10 C  px        
-     4     -0.456604   1 C  py               47     -0.441266  10 C  py        
-    42      0.415149  10 C  px                9     -0.371410   1 C  pz        
-    23      0.368452   5 H  s                27     -0.334182   6 C  px        
-    43      0.322260  10 C  py               21     -0.305856   4 H  s         
+     8      0.561869   1 C  py               46     -0.467379  10 C  px        
+     4     -0.456621   1 C  py               47     -0.441280  10 C  py        
+    42      0.415179  10 C  px                9     -0.371463   1 C  pz        
+    23      0.368446   5 H  s                27     -0.334134   6 C  px        
+    43      0.322263  10 C  py               21     -0.305835   4 H  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.753116D-01
+              MO Center= -4.9D-01, -5.7D-01,  5.4D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.997085   1 C  px                3     -0.695807   1 C  px        
+    16      0.634848   2 C  px               46     -0.489705  10 C  px        
+    32     -0.467734   6 C  py               15     -0.431549   2 C  s         
+     6      0.408939   1 C  s                31     -0.376030   6 C  px        
+     9     -0.366032   1 C  pz               27      0.316423   6 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.205266D-01
+              MO Center= -8.5D-02, -2.6D-04,  8.1D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.654378   1 C  py               15     -0.572743   2 C  s         
+    16      0.572758   2 C  px                7      0.537274   1 C  px        
+    47     -0.528045  10 C  py               48      0.502138  10 C  pz        
+    44     -0.471498  10 C  pz               14     -0.392912   2 C  pz        
+    43      0.380480  10 C  py                9      0.377621   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.374447D-01
+              MO Center= -8.3D-02,  2.5D-01, -1.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.745970  10 C  py                9      0.654258   1 C  pz        
+    44      0.480438  10 C  pz               48     -0.441616  10 C  pz        
+    43     -0.404992  10 C  py               17      0.392727   2 C  py        
+    16     -0.388022   2 C  px               39      0.373572   9 H  s         
+     5     -0.370796   1 C  pz               14     -0.366604   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.878677D-01
+              MO Center=  9.5D-01, -2.7D-01, -2.3D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.060931   2 C  pz               33     -0.967703   6 C  pz        
+    29      0.730448   6 C  pz               38     -0.540665   9 H  s         
+    39      0.542603   9 H  s                14     -0.443253   2 C  pz        
+    47     -0.396019  10 C  py               31      0.380268   6 C  px        
+    45      0.294127  10 C  s                 9     -0.284367   1 C  pz        
+
+ Vector   34  Occ=0.000000D+00  E= 7.928209D-01
+              MO Center=  1.7D-01, -1.0D-01,  6.0D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.936214   1 C  pz               16     -0.784287   2 C  px        
+    18     -0.684887   2 C  pz               30      0.649560   6 C  s         
+    32     -0.545645   6 C  py               28      0.506343   6 C  py        
+    17      0.442717   2 C  py                5     -0.384958   1 C  pz        
+    45     -0.367316  10 C  s                29      0.359376   6 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.058466D-01
+              MO Center=  2.9D-01,  7.6D-01, -8.9D-02, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.962297  10 C  py               48      0.938298  10 C  pz        
+    39      0.777122   9 H  s                44     -0.710035  10 C  pz        
+    30      0.554405   6 C  s                17      0.476839   2 C  py        
+     8     -0.466324   1 C  py               43     -0.415347  10 C  py        
+    16     -0.400352   2 C  px               49     -0.328830  11 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.509185D-01
+              MO Center=  2.5D-01, -3.1D-01,  3.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.067591   2 C  py               47      0.865047  10 C  py        
+    18     -0.740046   2 C  pz               13     -0.604380   2 C  py        
+     7      0.593209   1 C  px               34      0.532951   7 H  s         
+    45     -0.449909  10 C  s                14      0.410454   2 C  pz        
+     8      0.391252   1 C  py               16      0.392709   2 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.655269D-01
+              MO Center=  5.2D-01, -3.5D-01,  2.7D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.822798   2 C  px                7      0.707171   1 C  px        
+    12     -0.689603   2 C  px               36     -0.563745   8 H  s         
+    31      0.509819   6 C  px               27     -0.413079   6 C  px        
+    39     -0.388133   9 H  s                18     -0.370023   2 C  pz        
+    48     -0.366749  10 C  pz               17      0.343349   2 C  py        
+
+ Vector   38  Occ=0.000000D+00  E= 9.128184D-01
+              MO Center= -3.9D-01, -5.9D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.550743   2 C  py                8     -1.319997   1 C  py        
+    30      0.927813   6 C  s                16     -0.784979   2 C  px        
+    22      0.750073   4 H  s                48     -0.697880  10 C  pz        
+    50      0.693575  11 H  s                 7      0.681651   1 C  px        
+    45     -0.672899  10 C  s                39     -0.647124   9 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.718013D-01
+              MO Center=  4.3D-01,  5.0D-01, -3.6D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.519658   2 C  px               46     -1.384952  10 C  px        
+    52      0.997969  12 H  s                 6      0.882125   1 C  s         
+    30     -0.845191   6 C  s                32     -0.719211   6 C  py        
+    37      0.659851   8 H  s                39     -0.619716   9 H  s         
+    50     -0.617793  11 H  s                42      0.605602  10 C  px        
+
+ Vector   40  Occ=0.000000D+00  E= 9.893348D-01
+              MO Center= -6.0D-01, -4.4D-01, -1.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.195218   1 C  pz               20      0.886818   3 H  s         
+    24     -0.872080   5 H  s                17      0.811942   2 C  py        
+     8     -0.785866   1 C  py               45     -0.698301  10 C  s         
+     7      0.649584   1 C  px               46     -0.644494  10 C  px        
+     5     -0.638100   1 C  pz               18     -0.632931   2 C  pz        
+
+ Vector   41  Occ=0.000000D+00  E= 1.016649D+00
+              MO Center= -2.3D-01,  4.9D-01,  7.1D-03, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.006942  11 H  s                46      0.898376  10 C  px        
+    49     -0.713007  11 H  s                18     -0.679057   2 C  pz        
+    17     -0.620521   2 C  py               32      0.607460   6 C  py        
+    16     -0.501998   2 C  px                6     -0.474941   1 C  s         
+    42     -0.463121  10 C  px               52     -0.464102  12 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.058946D+00
+              MO Center= -4.9D-01, -4.2D-01,  1.6D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.127046   4 H  s                32      1.112958   6 C  py        
+    35      0.929121   7 H  s                37     -0.810502   8 H  s         
+    20     -0.740389   3 H  s                 8     -0.695695   1 C  py        
+    21     -0.632377   4 H  s                50     -0.618413  11 H  s         
+    46     -0.613264  10 C  px               28     -0.537622   6 C  py        
+
+ Vector   43  Occ=0.000000D+00  E= 1.073507D+00
+              MO Center=  3.9D-01, -6.2D-01, -1.2D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      1.107220   8 H  s                35     -0.912182   7 H  s         
+    20     -0.889676   3 H  s                32     -0.748460   6 C  py        
+    31     -0.695016   6 C  px               19      0.615401   3 H  s         
+    33      0.614086   6 C  pz               39      0.540209   9 H  s         
+    36     -0.497109   8 H  s                52     -0.462021  12 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.091321D+00
+              MO Center= -7.8D-01, -7.1D-01,  3.2D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.922099   5 H  s                24     -0.745673   5 H  s         
+    46      0.707771  10 C  px               32     -0.677580   6 C  py        
+    21     -0.580445   4 H  s                31     -0.549660   6 C  px        
+    17     -0.453067   2 C  py               37      0.444239   8 H  s         
+    22      0.430681   4 H  s                45      0.390763  10 C  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.127079D+00
+              MO Center= -8.0D-01,  1.9D-01, -5.8D-03, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.183083   2 C  py               24      0.945115   5 H  s         
+    47      0.938424  10 C  py               46      0.791380  10 C  px        
+    52     -0.725248  12 H  s                49      0.699484  11 H  s         
+    50     -0.693385  11 H  s                30      0.689629   6 C  s         
+    16     -0.652134   2 C  px                6     -0.638929   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.138271D+00
+              MO Center=  8.4D-01,  1.2D-01,  1.1D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.054902   6 C  px               17     -0.947215   2 C  py        
+    35     -0.949149   7 H  s                47     -0.900022  10 C  py        
+    52      0.836923  12 H  s                37     -0.788929   8 H  s         
+    51     -0.736068  12 H  s                32     -0.641184   6 C  py        
+    24      0.565984   5 H  s                33      0.502982   6 C  pz        
+
+ Vector   47  Occ=0.000000D+00  E= 1.175188D+00
+              MO Center=  1.9D-01,  3.2D-01, -4.8D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.975895   2 C  px               30     -1.785344   6 C  s         
+    31      1.090050   6 C  px               15      0.902102   2 C  s         
+     6      0.858853   1 C  s                46     -0.810535  10 C  px        
+    17     -0.758343   2 C  py               12     -0.680619   2 C  px        
+    18      0.681380   2 C  pz               45      0.654078  10 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.469684D+00
+              MO Center=  3.9D-01, -4.8D-01,  1.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.027038   2 C  px               30     -1.741875   6 C  s         
+    17      1.696868   2 C  py               45     -1.625718  10 C  s         
+    32     -1.442493   6 C  py               26      0.850729   6 C  s         
+    31     -0.843399   6 C  px               37      0.825696   8 H  s         
+     7      0.771156   1 C  px               11      0.742753   2 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.504890D+00
+              MO Center=  8.2D-01, -5.6D-01,  3.1D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.475015   2 C  py               30      2.381097   6 C  s         
+     6      1.530689   1 C  s                45     -1.421192  10 C  s         
+    32     -1.405206   6 C  py               18     -1.386180   2 C  pz        
+    26     -1.179958   6 C  s                31     -1.143938   6 C  px        
+    35     -1.041161   7 H  s                33      0.925294   6 C  pz        
+
+ Vector   50  Occ=0.000000D+00  E= 1.727789D+00
+              MO Center=  1.8D-01,  6.7D-01, -1.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      3.554929  10 C  s                 6      1.949782   1 C  s         
+    15     -1.924887   2 C  s                41     -1.686719  10 C  s         
+    30     -1.002282   6 C  s                17     -0.817304   2 C  py        
+    16      0.778894   2 C  px                2     -0.761581   1 C  s         
+    52     -0.675087  12 H  s                48      0.623451  10 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.839443D+00
+              MO Center=  1.3D-01, -2.4D-01,  1.2D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      3.426899   2 C  s                30     -3.380454   6 C  s         
+     6      2.657694   1 C  s                45     -2.275416  10 C  s         
+    16      2.183691   2 C  px               11     -1.224647   2 C  s         
+     2     -1.133433   1 C  s                32     -1.133221   6 C  py        
+    26      1.006619   6 C  s                17      0.896038   2 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.079644D+00
+              MO Center= -4.2D-01, -2.9D-01, -7.7D-02, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.015357   1 C  s                15     -3.720668   2 C  s         
+    30      1.660883   6 C  s                 2     -1.449869   1 C  s         
+    11      1.363947   2 C  s                17      1.197971   2 C  py        
+    45     -1.102592  10 C  s                 7      0.860875   1 C  px        
+    41      0.797323  10 C  s                31     -0.664395   6 C  px        
 
 
  center of mass
  --------------
- x =   0.12963908 y =  -0.17753401 z =   0.07385496
+ x =   0.12964289 y =  -0.17753645 z =   0.07384938
 
  moments of inertia (a.u.)
  ------------------
-         194.631294388428         -18.340662381527         -10.526942633769
-         -18.340662381527         233.445094164928          58.330670055640
-         -10.526942633769          58.330670055640         350.742651722475
+         194.631129666201         -18.340653999214         -10.528250485090
+         -18.340653999214         233.445417110362          58.330989187554
+         -10.528250485090          58.330989187554         350.741756456284
 
      Multipole analysis of the density
      ---------------------------------
@@ -49293,19 +80293,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.250624     -1.755322     -1.755322      3.260020
-     1   0 1 0      0.032125      2.853785      2.853785     -5.675445
-     1   0 0 1     -0.026633     -0.946593     -0.946593      1.866553
+     1   1 0 0     -0.250454     -1.755286     -1.755286      3.260117
+     1   0 1 0      0.031979      2.853743      2.853743     -5.675507
+     1   0 0 1     -0.026578     -0.946494     -0.946494      1.866411
 
-     2   2 0 0    -19.452421    -72.968258    -72.968258    126.484095
-     2   1 1 0      0.606869     -5.882227     -5.882227     12.371323
-     2   1 0 1     -0.329492     -3.147697     -3.147697      5.965902
-     2   0 2 0    -19.637876    -60.914995    -60.914995    102.192115
-     2   0 1 1      0.254341     18.058137     18.058137    -35.861932
-     2   0 0 2    -21.240570    -24.736166    -24.736166     28.231762
+     2   2 0 0    -19.451909    -72.967926    -72.967926    126.483943
+     2   1 1 0      0.606640     -5.882319     -5.882319     12.371277
+     2   1 0 1     -0.329434     -3.147994     -3.147994      5.966553
+     2   0 2 0    -19.637609    -60.914689    -60.914689    102.191770
+     2   0 1 1      0.254426     18.058190     18.058190    -35.861954
+     2   0 0 2    -21.240529    -24.736214    -24.736214     28.231899
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -49326,28 +80387,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.325267  -1.450433   0.332540   -0.001325   0.002129  -0.006664
-   2 C       0.246366  -0.191780   0.269452   -0.005520   0.013919  -0.036255
-   3 H      -2.862976  -2.193074  -1.531277   -0.002439  -0.001662   0.000272
-   4 H      -3.812988  -0.137977   0.910189   -0.000144  -0.001482  -0.002145
-   5 H      -2.256266  -3.021681   1.648607    0.003266   0.005681  -0.003382
-   6 C       2.427781  -1.353945   0.771725   -0.000327  -0.001862  -0.024801
-   7 H       2.442034  -3.019762   1.905572   -0.004864   0.018168   0.002947
-   8 H       4.179115  -0.320257   0.497678   -0.002629   0.003688  -0.002761
-   9 H       0.646975   0.411178  -2.653407    0.026452  -0.087572   0.007518
-  10 C       0.320084   2.285066  -0.994190   -0.010511   0.026467   0.033877
-  11 H      -1.219872   3.600845  -0.356757   -0.002640   0.017030   0.030653
-  12 H       2.130216   3.271833  -0.831214    0.000681   0.005495   0.000740
+   1 C      -2.325260  -1.450437   0.332525   -0.001325   0.002128  -0.006664
+   2 C       0.246378  -0.191796   0.269431   -0.005520   0.013917  -0.036257
+   3 H      -2.862986  -2.193074  -1.531284   -0.002438  -0.001661   0.000273
+   4 H      -3.812976  -0.137967   0.910190   -0.000145  -0.001481  -0.002144
+   5 H      -2.256260  -3.021677   1.648603    0.003266   0.005681  -0.003382
+   6 C       2.427788  -1.353930   0.771751   -0.000327  -0.001861  -0.024800
+   7 H       2.442028  -3.019766   1.905553   -0.004864   0.018168   0.002948
+   8 H       4.179108  -0.320249   0.497680   -0.002629   0.003688  -0.002762
+   9 H       0.646960   0.411178  -2.653383    0.026452  -0.087567   0.007521
+  10 C       0.320076   2.285060  -0.994209   -0.010510   0.026463   0.033872
+  11 H      -1.219872   3.600846  -0.356722   -0.002641   0.017030   0.030652
+  12 H       2.130217   3.271826  -0.831216    0.000683   0.005496   0.000741
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     7
- neb: final energy  -156.27327650992706     
+ neb: final energy  -156.27327639825475     
  neb: running bead                     8
 
                                  NWChem DFT Module
@@ -49357,6 +80418,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -49373,9 +80444,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -49404,7 +80475,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -49416,312 +80487,574 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    337.9
-   Time prior to 1st pass:    337.9
+   Time after variat. SCF:     58.8
+   Time prior to 1st pass:     58.8
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215554
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.936D+05 #integrals = 8.880D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1149533
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3371850050 -2.77D+02  5.38D-04  5.14D-04   338.6
- d= 0,ls=0.0,diis     2   -156.3372869893 -1.02D-04  1.74D-04  3.33D-05   338.9
- d= 0,ls=0.0,diis     3   -156.3372878297 -8.40D-07  7.82D-05  3.13D-05   339.2
- d= 0,ls=0.0,diis     4   -156.3372917552 -3.93D-06  9.89D-06  1.94D-07   339.5
- d= 0,ls=0.0,diis     5   -156.3372917695 -1.42D-08  5.43D-06  1.07D-07   339.8
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3372917832 -1.37D-08  1.40D-06  5.59D-09   340.1
- d= 0,ls=0.0,diis     7   -156.3372917840 -8.15D-10  2.87D-07  5.39D-11   340.4
+ d= 0,ls=0.0,diis     1   -156.3371855035 -2.77D+02  5.38D-04  5.14D-04    58.8
+ d= 0,ls=0.0,diis     2   -156.3372876374 -1.02D-04  1.73D-04  3.32D-05    58.9
+ d= 0,ls=0.0,diis     3   -156.3372885019 -8.65D-07  7.74D-05  3.11D-05    58.9
+ d= 0,ls=0.0,diis     4   -156.3372923953 -3.89D-06  8.51D-06  1.46D-07    58.9
+ d= 0,ls=0.0,diis     5   -156.3372924108 -1.55D-08  4.26D-06  5.35D-08    59.0
 
 
-         Total DFT energy =     -156.337291784029
-      One electron energy =     -447.463041053662
-           Coulomb energy =      195.003253978615
-    Exchange-Corr. energy =      -24.603340124573
- Nuclear repulsion energy =      120.725835415591
+         Total DFT energy =     -156.337292410847
+      One electron energy =     -447.462859159083
+           Coulomb energy =      195.003089392361
+    Exchange-Corr. energy =      -24.603340315884
+ Nuclear repulsion energy =      120.725817671759
 
- Numeric. integr. density =       31.999972137423
+ Numeric. integr. density =       31.999972132226
 
-     Total iterative time =      2.5s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009220D+01
+ Vector    1  Occ=2.000000D+00  E=-1.012660D+01
+              MO Center=  1.4D-01, -1.2D-01,  1.7D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985245   2 C  s                11      0.111044   2 C  s         
+    15     -0.098258   2 C  s                30      0.033497   6 C  s         
+     1     -0.032879   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011651D+01
+              MO Center=  1.4D-01,  1.1D+00, -5.7D-01, r^2= 2.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.969189  10 C  s                 1     -0.182740   1 C  s         
+    41      0.110689  10 C  s                45     -0.091466  10 C  s         
+     6      0.028019   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011501D+01
+              MO Center= -1.2D+00, -7.2D-01,  1.6D-01, r^2= 2.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.968714   1 C  s                40      0.181325  10 C  s         
+     2      0.110136   1 C  s                 6     -0.091369   1 C  s         
+    10      0.036261   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009218D+01
               MO Center=  1.3D+00, -7.1D-01,  5.0D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985362   6 C  s         
+    25      0.985362   6 C  s                26      0.106925   6 C  s         
+    30     -0.082392   6 C  s                15      0.025666   2 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.173820D-01
+ Vector    5  Occ=2.000000D+00  E=-8.173855D-01
               MO Center=  1.3D-01, -4.5D-02,  1.3D-03, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.349341   2 C  s                45      0.254513  10 C  s         
-     6      0.205972   1 C  s                30      0.176979   6 C  s         
-    11      0.167836   2 C  s                10     -0.164265   2 C  s         
+    15      0.349347   2 C  s                45      0.254516  10 C  s         
+     6      0.205975   1 C  s                30      0.176965   6 C  s         
+    11      0.167838   2 C  s                10     -0.164266   2 C  s         
+    26      0.107521   6 C  s                40     -0.107960  10 C  s         
+    41      0.105856  10 C  s                25     -0.097031   6 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.946557D-01
+ Vector    6  Occ=2.000000D+00  E=-6.946587D-01
               MO Center= -6.8D-01, -3.0D-01,  1.0D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.548591   1 C  s                45     -0.335503  10 C  s         
-     1     -0.178888   1 C  s                 2      0.168997   1 C  s         
+     6      0.548584   1 C  s                45     -0.335526  10 C  s         
+     1     -0.178885   1 C  s                 2      0.168994   1 C  s         
+    12     -0.122286   2 C  px               40      0.109722  10 C  s         
+    23      0.107931   5 H  s                41     -0.102626  10 C  s         
+    21      0.102061   4 H  s                19      0.101286   3 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.760430D-01
+ Vector    7  Occ=2.000000D+00  E=-6.760423D-01
               MO Center=  6.1D-01, -3.7D-02,  1.0D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.416249   6 C  s                45     -0.388800  10 C  s         
-    26      0.172360   6 C  s                25     -0.165246   6 C  s         
+    30      0.416245   6 C  s                45     -0.388779  10 C  s         
+    26      0.172362   6 C  s                25     -0.165248   6 C  s         
+    12      0.141447   2 C  px               40      0.127432  10 C  s         
+    13     -0.124891   2 C  py                6     -0.123432   1 C  s         
+    41     -0.122608  10 C  s                34      0.103333   7 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.168075D-01
+ Vector    8  Occ=2.000000D+00  E=-5.168065D-01
               MO Center=  3.7D-01, -8.1D-02,  1.3D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.474211   2 C  s                30     -0.267053   6 C  s         
-    45     -0.236575  10 C  s                 6     -0.186393   1 C  s         
-    27     -0.173136   6 C  px               43     -0.169014  10 C  py        
-     3      0.153944   1 C  px        
+    15      0.474211   2 C  s                30     -0.267055   6 C  s         
+    45     -0.236578  10 C  s                 6     -0.186396   1 C  s         
+    27     -0.173120   6 C  px               43     -0.169018  10 C  py        
+     3      0.153949   1 C  px               10     -0.127885   2 C  s         
+    11      0.126983   2 C  s                36     -0.122402   8 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.615408D-01
+ Vector    9  Occ=2.000000D+00  E=-4.615420D-01
               MO Center=  2.6D-02,  2.5D-01, -1.6D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.207848  10 C  py               49      0.162083  11 H  s         
+    43      0.207852  10 C  py               49      0.162088  11 H  s         
+    14      0.144561   2 C  pz               47      0.142387  10 C  py        
+     5      0.132531   1 C  pz               50      0.122397  11 H  s         
+    27     -0.120014   6 C  px                3      0.118598   1 C  px        
+    19     -0.117530   3 H  s                38     -0.118023   9 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.454773D-01
+ Vector   10  Occ=2.000000D+00  E=-4.454771D-01
               MO Center=  2.6D-01, -2.1D-01,  1.8D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.202644   2 C  px                4      0.195193   1 C  py        
-    42     -0.195035  10 C  px               27      0.180180   6 C  px        
-    30      0.167037   6 C  s         
+    12     -0.202633   2 C  px                4      0.195204   1 C  py        
+    42     -0.195036  10 C  px               27      0.180190   6 C  px        
+    30      0.167061   6 C  s                16     -0.149461   2 C  px        
+    46     -0.142260  10 C  px               51     -0.140910  12 H  s         
+    23     -0.138896   5 H  s                 8      0.135852   1 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.372363D-01
+ Vector   11  Occ=2.000000D+00  E=-4.372376D-01
               MO Center=  6.7D-02, -2.2D-01,  5.0D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.212096   6 C  py               44      0.189701  10 C  pz        
+    28      0.212110   6 C  py               44      0.189694  10 C  pz        
+    13      0.147643   2 C  py               21      0.145851   4 H  s         
+     4      0.143013   1 C  py               32      0.141035   6 C  py        
+    38     -0.141316   9 H  s                 3     -0.135950   1 C  px        
+    39     -0.135607   9 H  s                34     -0.134714   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.933157D-01
+ Vector   12  Occ=2.000000D+00  E=-3.933184D-01
               MO Center= -8.8D-01, -3.3D-01, -2.0D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.315586   1 C  pz                9      0.251569   1 C  pz        
-    19     -0.216026   3 H  s                20     -0.200869   3 H  s         
+     5      0.315587   1 C  pz                9      0.251571   1 C  pz        
+    19     -0.216027   3 H  s                20     -0.200870   3 H  s         
+    43     -0.138644  10 C  py               44     -0.129211  10 C  pz        
+    47     -0.123836  10 C  py               38      0.121335   9 H  s         
+    49     -0.120002  11 H  s                21      0.114484   4 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.722199D-01
+ Vector   13  Occ=2.000000D+00  E=-3.722200D-01
               MO Center= -2.6D-01, -5.1D-01,  3.1D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.215422   6 C  px                4     -0.208250   1 C  py        
-     3      0.192104   1 C  px               23      0.175937   5 H  s         
-     8     -0.170496   1 C  py               21     -0.169029   4 H  s         
-    22     -0.166938   4 H  s                24      0.160480   5 H  s         
-    36      0.157372   8 H  s                37      0.156977   8 H  s         
+    27      0.215424   6 C  px                4     -0.208257   1 C  py        
+     3      0.192084   1 C  px               23      0.175940   5 H  s         
+     8     -0.170502   1 C  py               21     -0.169023   4 H  s         
+    22     -0.166932   4 H  s                24      0.160483   5 H  s         
+    36      0.157373   8 H  s                37      0.156977   8 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.508336D-01
+ Vector   14  Occ=2.000000D+00  E=-3.508363D-01
               MO Center=  4.6D-02,  4.6D-01, -1.7D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.262781  10 C  px               12      0.242157   2 C  px        
-    52     -0.217460  12 H  s                46     -0.215148  10 C  px        
-     3     -0.210398   1 C  px               51     -0.199058  12 H  s         
-     7     -0.164026   1 C  px        
+    42     -0.262782  10 C  px               12      0.242162   2 C  px        
+    52     -0.217454  12 H  s                46     -0.215151  10 C  px        
+     3     -0.210397   1 C  px               51     -0.199056  12 H  s         
+     7     -0.164025   1 C  px               27     -0.149340   6 C  px        
+    16      0.146362   2 C  px               50      0.136139  11 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.251578D-01
-              MO Center=  3.0D-01,  9.9D-02, -3.7D-02, r^2= 3.0D+00
+ Vector   15  Occ=2.000000D+00  E=-3.251594D-01
+              MO Center=  3.0D-01,  9.8D-02, -3.7D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.287516   2 C  py               44      0.238655  10 C  pz        
-    17      0.210344   2 C  py               48      0.194430  10 C  pz        
-    43     -0.188184  10 C  py               35      0.170506   7 H  s         
+    13      0.287512   2 C  py               44      0.238645  10 C  pz        
+    17      0.210339   2 C  py               48      0.194421  10 C  pz        
+    43     -0.188186  10 C  py               35      0.170513   7 H  s         
+    34      0.148879   7 H  s                28     -0.144147   6 C  py        
+    29      0.144868   6 C  pz               39     -0.143927   9 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.320406D-01
+ Vector   16  Occ=2.000000D+00  E=-2.320405D-01
               MO Center=  6.4D-01, -3.4D-01,  1.9D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.325582   6 C  pz               18      0.315638   2 C  pz        
-    29      0.296580   6 C  pz               14      0.290279   2 C  pz        
-    32      0.199037   6 C  py               28      0.188514   6 C  py        
-    39      0.155273   9 H  s         
+    33      0.325573   6 C  pz               18      0.315649   2 C  pz        
+    29      0.296574   6 C  pz               14      0.290288   2 C  pz        
+    32      0.199032   6 C  py               28      0.188510   6 C  py        
+    39      0.155275   9 H  s                44     -0.142667  10 C  pz        
+    48     -0.130436  10 C  pz               20      0.122410   3 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.763232D-02
+ Vector   17  Occ=0.000000D+00  E= 3.763274D-02
               MO Center=  4.8D-01, -4.1D-01,  2.0D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.589991   2 C  pz               33     -0.543831   6 C  pz        
-    20      0.420835   3 H  s                14      0.343138   2 C  pz        
-    39      0.325751   9 H  s                32     -0.314322   6 C  py        
-    29     -0.273389   6 C  pz               17      0.253521   2 C  py        
-    28     -0.168453   6 C  py                9      0.163728   1 C  pz        
+    18      0.589981   2 C  pz               33     -0.543843   6 C  pz        
+    20      0.420845   3 H  s                14      0.343134   2 C  pz        
+    39      0.325770   9 H  s                32     -0.314320   6 C  py        
+    29     -0.273392   6 C  pz               17      0.253516   2 C  py        
+    28     -0.168453   6 C  py                9      0.163736   1 C  pz        
 
- Vector   18  Occ=0.000000D+00  E= 1.038894D-01
+ Vector   18  Occ=0.000000D+00  E= 1.038867D-01
               MO Center= -2.6D-01,  5.2D-01, -5.9D-01, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.266584  10 C  s                39     -0.960035   9 H  s         
-     6      0.890179   1 C  s                50     -0.746079  11 H  s         
-    22     -0.599663   4 H  s                20     -0.516075   3 H  s         
-    48     -0.446813  10 C  pz               30      0.439671   6 C  s         
-     7     -0.388903   1 C  px               52     -0.361327  12 H  s         
+    45      1.266590  10 C  s                39     -0.960107   9 H  s         
+     6      0.890137   1 C  s                50     -0.746049  11 H  s         
+    22     -0.599656   4 H  s                20     -0.516063   3 H  s         
+    48     -0.446865  10 C  pz               30      0.439611   6 C  s         
+     7     -0.388901   1 C  px               52     -0.361291  12 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.432385D-01
-              MO Center=  3.2D-01,  3.1D-02,  2.5D-02, r^2= 5.7D+00
+ Vector   19  Occ=0.000000D+00  E= 1.432388D-01
+              MO Center=  3.2D-01,  3.0D-02,  2.5D-02, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.977782   5 H  s                52      0.945207  12 H  s         
-     6     -0.875689   1 C  s                46     -0.685615  10 C  px        
-    37      0.670989   8 H  s                39     -0.579309   9 H  s         
-    30     -0.560033   6 C  s                31     -0.474277   6 C  px        
-    35      0.424778   7 H  s                50     -0.413948  11 H  s         
+    24      0.977838   5 H  s                52      0.945212  12 H  s         
+     6     -0.875824   1 C  s                46     -0.685582  10 C  px        
+    37      0.670958   8 H  s                39     -0.579311   9 H  s         
+    30     -0.560018   6 C  s                31     -0.474262   6 C  px        
+    35      0.424782   7 H  s                50     -0.413863  11 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.694740D-01
+ Vector   20  Occ=0.000000D+00  E= 1.694749D-01
               MO Center=  5.1D-01, -4.7D-01,  4.2D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.018049   7 H  s                37     -0.868086   8 H  s         
-    24      0.836104   5 H  s                32      0.664501   6 C  py        
-     8      0.626317   1 C  py               52     -0.567490  12 H  s         
-    50      0.495415  11 H  s                46      0.461281  10 C  px        
-    33     -0.419185   6 C  pz               48     -0.366371  10 C  pz        
+    35      1.017986   7 H  s                37     -0.868067   8 H  s         
+    24      0.836096   5 H  s                32      0.664462   6 C  py        
+     8      0.626304   1 C  py               52     -0.567540  12 H  s         
+    50      0.495496  11 H  s                46      0.461340  10 C  px        
+    33     -0.419165   6 C  pz               48     -0.366390  10 C  pz        
 
- Vector   21  Occ=0.000000D+00  E= 1.762269D-01
+ Vector   21  Occ=0.000000D+00  E= 1.762232D-01
               MO Center= -9.6D-01,  2.0D-01, -1.7D-01, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.426691   4 H  s                 6     -1.234071   1 C  s         
-    39     -0.942597   9 H  s                45      0.932326  10 C  s         
-    52     -0.618097  12 H  s                 8     -0.578465   1 C  py        
-     7      0.533429   1 C  px               48     -0.448408  10 C  pz        
-    46      0.435562  10 C  px               20      0.406908   3 H  s         
+    22      1.426695   4 H  s                 6     -1.234066   1 C  s         
+    39     -0.942568   9 H  s                45      0.932226  10 C  s         
+    52     -0.618053  12 H  s                 8     -0.578502   1 C  py        
+     7      0.533427   1 C  px               48     -0.448406  10 C  pz        
+    46      0.435574  10 C  px               20      0.406949   3 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.824784D-01
+ Vector   22  Occ=0.000000D+00  E= 1.824776D-01
               MO Center= -4.6D-01, -4.1D-02, -2.8D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.367049   1 C  s                20     -1.135467   3 H  s         
-    50      1.075078  11 H  s                30     -0.660540   6 C  s         
-    47     -0.654808  10 C  py               45     -0.594352  10 C  s         
-    37      0.584262   8 H  s                24     -0.570463   5 H  s         
-     9     -0.447867   1 C  pz               48     -0.446218  10 C  pz        
+     6      1.366985   1 C  s                20     -1.135515   3 H  s         
+    50      1.075112  11 H  s                30     -0.660384   6 C  s         
+    47     -0.654841  10 C  py               45     -0.594474  10 C  s         
+    37      0.584198   8 H  s                24     -0.570407   5 H  s         
+     9     -0.447931   1 C  pz               48     -0.446205  10 C  pz        
 
- Vector   23  Occ=0.000000D+00  E= 2.018290D-01
+ Vector   23  Occ=0.000000D+00  E= 2.018322D-01
               MO Center=  1.0D+00,  4.7D-02,  3.2D-01, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.681445   6 C  s                45     -1.248347  10 C  s         
-    35     -1.030398   7 H  s                37     -0.994466   8 H  s         
-    52      0.919984  12 H  s                50      0.639220  11 H  s         
-     6     -0.443358   1 C  s                48     -0.437174  10 C  pz        
-    17      0.427881   2 C  py               22      0.342635   4 H  s         
+    30      1.681529   6 C  s                45     -1.248376  10 C  s         
+    35     -1.030445   7 H  s                37     -0.994537   8 H  s         
+    52      0.919974  12 H  s                50      0.639106  11 H  s         
+     6     -0.443413   1 C  s                48     -0.437108  10 C  pz        
+    17      0.427871   2 C  py               22      0.342576   4 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.104665D-01
-              MO Center= -1.0D+00, -3.2D-01, -3.2D-01, r^2= 4.4D+00
+ Vector   24  Occ=0.000000D+00  E= 2.104633D-01
+              MO Center= -1.0D+00, -3.1D-01, -3.2D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.313750   3 H  s                 9      1.141231   1 C  pz        
-    22     -0.816080   4 H  s                50      0.722372  11 H  s         
-    39     -0.690687   9 H  s                24     -0.651036   5 H  s         
-    48     -0.529735  10 C  pz               45     -0.516221  10 C  s         
-    15      0.505196   2 C  s                52      0.352501  12 H  s         
+    20      1.313680   3 H  s                 9      1.141203   1 C  pz        
+    22     -0.816146   4 H  s                50      0.722443  11 H  s         
+    39     -0.690644   9 H  s                24     -0.651032   5 H  s         
+    48     -0.529723  10 C  pz               45     -0.516289  10 C  s         
+    15      0.505183   2 C  s                52      0.352495  12 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.364979D-01
+ Vector   25  Occ=0.000000D+00  E= 2.364987D-01
               MO Center=  1.0D-01, -3.2D-01,  3.6D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.063010   5 H  s                35     -0.977607   7 H  s         
-    52     -0.837912  12 H  s                46      0.769322  10 C  px        
-    22     -0.730072   4 H  s                 8      0.701656   1 C  py        
-    45      0.701933  10 C  s                50      0.689591  11 H  s         
-    37      0.617408   8 H  s                 7     -0.552153   1 C  px        
+    24      1.062998   5 H  s                35     -0.977632   7 H  s         
+    52     -0.837902  12 H  s                46      0.769319  10 C  px        
+    22     -0.730036   4 H  s                 8      0.701626   1 C  py        
+    45      0.701968  10 C  s                50      0.689585  11 H  s         
+    37      0.617391   8 H  s                 7     -0.552162   1 C  px        
 
- Vector   26  Occ=0.000000D+00  E= 2.608387D-01
+ Vector   26  Occ=0.000000D+00  E= 2.608343D-01
               MO Center= -3.4D-01, -1.1D-01, -3.7D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.884632   2 C  s                 6     -1.162297   1 C  s         
-     7     -1.052874   1 C  px               45     -1.023658  10 C  s         
-    47      0.997827  10 C  py               30     -0.716861   6 C  s         
-    16     -0.678723   2 C  px                8     -0.572515   1 C  py        
-    46      0.387889  10 C  px               31      0.371169   6 C  px        
+    15      2.884573   2 C  s                 6     -1.162277   1 C  s         
+     7     -1.052869   1 C  px               45     -1.023621  10 C  s         
+    47      0.997819  10 C  py               30     -0.716882   6 C  s         
+    16     -0.678740   2 C  px                8     -0.572512   1 C  py        
+    46      0.387910  10 C  px               31      0.371123   6 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.425576D-01
+ Vector   27  Occ=0.000000D+00  E= 3.425565D-01
               MO Center=  3.7D-01, -5.0D-02,  4.3D-02, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.751617   2 C  py               16      1.419327   2 C  px        
-    45     -1.388712  10 C  s                32     -1.284512   6 C  py        
-    47      1.227794  10 C  py                7      1.209312   1 C  px        
-    37      1.187947   8 H  s                 6      1.121788   1 C  s         
-    35     -1.075667   7 H  s                18     -0.717014   2 C  pz        
+    17      1.751595   2 C  py               16      1.419289   2 C  px        
+    45     -1.388658  10 C  s                32     -1.284537   6 C  py        
+    47      1.227769  10 C  py                7      1.209292   1 C  px        
+    37      1.187991   8 H  s                 6      1.121760   1 C  s         
+    35     -1.075712   7 H  s                18     -0.716999   2 C  pz        
 
- Vector   28  Occ=0.000000D+00  E= 4.244797D-01
+ Vector   28  Occ=0.000000D+00  E= 4.244834D-01
               MO Center=  1.1D+00, -5.8D-01,  4.0D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.968299   6 C  s                16     -2.619111   2 C  px        
-    31     -2.469100   6 C  px               15     -2.341595   2 C  s         
-    17      1.388050   2 C  py               32      1.188150   6 C  py        
-    18     -0.892891   2 C  pz                8     -0.850666   1 C  py        
-    46      0.795751  10 C  px               33     -0.698381   6 C  pz        
+    30      2.968334   6 C  s                16     -2.619109   2 C  px        
+    31     -2.469107   6 C  px               15     -2.341673   2 C  s         
+    17      1.388037   2 C  py               32      1.188167   6 C  py        
+    18     -0.892882   2 C  pz                8     -0.850655   1 C  py        
+    46      0.795747  10 C  px               33     -0.698394   6 C  pz        
 
- Vector   29  Occ=0.000000D+00  E= 6.497224D-01
+ Vector   29  Occ=0.000000D+00  E= 6.497200D-01
               MO Center= -4.9D-01,  1.4D-01, -1.8D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.581584   1 C  py               46     -0.516432  10 C  px        
-    47     -0.494927  10 C  py                4     -0.464055   1 C  py        
-    42      0.447044  10 C  px                9     -0.386811   1 C  pz        
-    15     -0.363840   2 C  s                23      0.361139   5 H  s         
-    51      0.336455  12 H  s                43      0.297805  10 C  py        
+     8      0.581597   1 C  py               46     -0.516457  10 C  px        
+    47     -0.494919  10 C  py                4     -0.464063   1 C  py        
+    42      0.447055  10 C  px                9     -0.386819   1 C  pz        
+    15     -0.363866   2 C  s                23      0.361135   5 H  s         
+    51      0.336457  12 H  s                43      0.297801  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.815251D-01
+              MO Center= -4.6D-01, -6.4D-01,  1.5D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.037348   1 C  px               16      0.741981   2 C  px        
+     3     -0.711706   1 C  px               15     -0.446903   2 C  s         
+    32     -0.447121   6 C  py               46     -0.446769  10 C  px        
+     6      0.425727   1 C  s                31     -0.404437   6 C  px        
+    27      0.375519   6 C  px               30     -0.298230   6 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.245599D-01
+              MO Center=  3.6D-02, -5.6D-01,  3.6D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.690871   1 C  pz               29     -0.566412   6 C  pz        
+    33      0.557247   6 C  pz               14     -0.476330   2 C  pz        
+     8      0.464625   1 C  py                5     -0.389678   1 C  pz        
+    19      0.372368   3 H  s                47      0.329157  10 C  py        
+     4     -0.282211   1 C  py               28     -0.264210   6 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.253233D-01
+              MO Center=  3.3D-01,  6.9D-01, -3.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.998192  10 C  py               16     -0.740917   2 C  px        
+    43     -0.609761  10 C  py               48     -0.581251  10 C  pz        
+    17      0.560975   2 C  py               44      0.558696  10 C  pz        
+    15      0.531766   2 C  s                30      0.529569   6 C  s         
+     8     -0.460520   1 C  py               18     -0.438499   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.684198D-01
+              MO Center=  2.7D-01,  3.3D-01, -2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.880903  10 C  py               48     -0.864240  10 C  pz        
+    18      0.823808   2 C  pz               33     -0.638043   6 C  pz        
+    44      0.623201  10 C  pz                8      0.498453   1 C  py        
+    45      0.497823  10 C  s                17     -0.493031   2 C  py        
+    29      0.476185   6 C  pz               38     -0.438399   9 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.007024D-01
+              MO Center=  2.0D-01, -2.0D-01,  1.7D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.901402   2 C  px               30     -0.856286   6 C  s         
+     9     -0.772884   1 C  pz               17     -0.617605   2 C  py        
+    32      0.585472   6 C  py               28     -0.540566   6 C  py        
+    45      0.451375  10 C  s                18      0.435122   2 C  pz        
+    46     -0.422463  10 C  px                7     -0.411513   1 C  px        
+
+ Vector   35  Occ=0.000000D+00  E= 8.378748D-01
+              MO Center=  3.2D-01,  4.3D-01,  8.4D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.856565   2 C  py               13     -0.672674   2 C  py        
+    47      0.639939  10 C  py                9     -0.623868   1 C  pz        
+    16      0.518897   2 C  px               33     -0.469890   6 C  pz        
+    51     -0.442728  12 H  s                18      0.437635   2 C  pz        
+    49     -0.388827  11 H  s                 6      0.347958   1 C  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.577204D-01
+              MO Center=  1.2D+00, -7.1D-01,  6.2D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.703498   7 H  s                36      0.624122   8 H  s         
+    18     -0.613177   2 C  pz               47      0.523424  10 C  py        
+    31     -0.485788   6 C  px               17      0.391175   2 C  py        
+    14      0.375653   2 C  pz               30     -0.344439   6 C  s         
+     9      0.316562   1 C  pz               12      0.308417   2 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.690673D-01
+              MO Center= -2.9D-01, -3.5D-01,  2.6D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.028563   2 C  pz                7     -0.752307   1 C  px        
+    16     -0.544488   2 C  px                8     -0.534565   1 C  py        
+    14     -0.529041   2 C  pz               12      0.526261   2 C  px        
+     9     -0.488173   1 C  pz               17     -0.482613   2 C  py        
+    48      0.417707  10 C  pz               33     -0.412215   6 C  pz        
+
+ Vector   38  Occ=0.000000D+00  E= 9.291554D-01
+              MO Center= -2.6D-01,  1.6D-02, -1.4D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17     -1.291589   2 C  py                8      1.267133   1 C  py        
+    16      1.144085   2 C  px               30     -1.020936   6 C  s         
+    48      0.996297  10 C  pz               46     -0.777046  10 C  px        
+    47      0.763759  10 C  py               50     -0.745669  11 H  s         
+    22     -0.738258   4 H  s                 7     -0.708100   1 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 9.834403D-01
+              MO Center= -1.4D-02,  5.6D-02, -8.0D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.279773  10 C  px               17     -1.049359   2 C  py        
+     9     -1.033458   1 C  pz               52     -0.889121  12 H  s         
+    16     -0.777532   2 C  px                6     -0.730927   1 C  s         
+    45      0.730036  10 C  s                37     -0.724988   8 H  s         
+    18      0.709335   2 C  pz               24      0.635442   5 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.880347D-01
+              MO Center= -2.3D-01,  1.3D-01, -4.4D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.134752   2 C  px               46     -0.871427  10 C  px        
+    30     -0.813788   6 C  s                32     -0.794921   6 C  py        
+    50     -0.693670  11 H  s                52      0.671957  12 H  s         
+    20     -0.629077   3 H  s                18      0.611062   2 C  pz        
+    38      0.603525   9 H  s                 6      0.584683   1 C  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.029845D+00
+              MO Center= -4.7D-01,  2.0D-01, -2.1D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.633511   2 C  pz               49      0.619920  11 H  s         
+    50     -0.619515  11 H  s                39      0.615144   9 H  s         
+    20      0.599769   3 H  s                24     -0.559166   5 H  s         
+    21      0.460232   4 H  s                19     -0.446389   3 H  s         
+    37     -0.438247   8 H  s                 8     -0.435880   1 C  py        
+
+ Vector   42  Occ=0.000000D+00  E= 1.059332D+00
+              MO Center=  2.3D-01, -3.7D-01,  3.2D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.230881   6 C  py               37     -1.123924   8 H  s         
+    35      1.107467   7 H  s                22      0.952130   4 H  s         
+    31      0.773228   6 C  px               46     -0.747028  10 C  px        
+     8     -0.694358   1 C  py               50     -0.678740  11 H  s         
+    28     -0.610231   6 C  py               33     -0.520354   6 C  pz        
+
+ Vector   43  Occ=0.000000D+00  E= 1.081124D+00
+              MO Center= -3.3D-02, -9.9D-02, -5.3D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -0.938908   9 H  s                20      0.923454   3 H  s         
+    19     -0.650302   3 H  s                51     -0.625312  12 H  s         
+    16     -0.611042   2 C  px               38      0.576544   9 H  s         
+     6     -0.540765   1 C  s                35      0.533597   7 H  s         
+    37     -0.533054   8 H  s                52      0.516597  12 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.088928D+00
+              MO Center= -7.4D-01, -4.7D-01,  3.1D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.825710   5 H  s                31     -0.657933   6 C  px        
+    21     -0.648967   4 H  s                24     -0.641128   5 H  s         
+    32     -0.642532   6 C  py               22      0.629031   4 H  s         
+    46      0.623021  10 C  px               37      0.586104   8 H  s         
+    49      0.425754  11 H  s                27      0.375748   6 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.123759D+00
+              MO Center= -8.8D-01, -2.2D-01,  1.7D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.149683   5 H  s                16     -0.866397   2 C  px        
+    17      0.856555   2 C  py               30      0.836390   6 C  s         
+     6     -0.762564   1 C  s                46      0.712838  10 C  px        
+    49      0.695829  11 H  s                23     -0.676867   5 H  s         
+     9     -0.620398   1 C  pz               50     -0.619366  11 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.145187D+00
+              MO Center=  1.0D+00,  4.2D-02,  1.3D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.253831   6 C  px               17     -1.133644   2 C  py        
+    16      1.103330   2 C  px               47     -1.010240  10 C  py        
+    35     -1.004328   7 H  s                52      0.887791  12 H  s         
+    37     -0.855189   8 H  s                32     -0.750935   6 C  py        
+    18      0.699209   2 C  pz               51     -0.588570  12 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.175423D+00
+              MO Center= -3.9D-02,  3.4D-01, -2.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.497633   2 C  px               30     -1.587233   6 C  s         
+    31      0.886153   6 C  px               45      0.821478  10 C  s         
+    15      0.732810   2 C  s                 8      0.714808   1 C  py        
+    18      0.622550   2 C  pz               17     -0.614944   2 C  py        
+    52     -0.599126  12 H  s                12     -0.576288   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.449825D+00
+              MO Center=  4.9D-01, -4.2D-01,  2.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.452032   6 C  s                26     -1.280710   6 C  s         
+    16     -1.184793   2 C  px               11     -0.900551   2 C  s         
+    15      0.791831   2 C  s                37     -0.717169   8 H  s         
+    45      0.667764  10 C  s                 2     -0.615418   1 C  s         
+     7     -0.549793   1 C  px               35     -0.536414   7 H  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.491977D+00
+              MO Center=  7.5D-01, -4.8D-01,  3.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.056919   2 C  py               32     -2.191424   6 C  py        
+    16      1.939020   2 C  px               45     -1.924281  10 C  s         
+     6      1.436282   1 C  s                31     -1.407256   6 C  px        
+    18     -1.377475   2 C  pz               33      1.092006   6 C  pz        
+    35     -0.903946   7 H  s                36      0.715756   8 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.772427D+00
+              MO Center=  2.0D-01, -1.7D-01,  5.4D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30     -2.883002   6 C  s                 6      2.816306   1 C  s         
+    45      1.964340  10 C  s                16      1.721220   2 C  px        
+     2     -1.198562   1 C  s                26      1.099188   6 C  s         
+    41     -1.096885  10 C  s                32     -0.877587   6 C  py        
+    31      0.584532   6 C  px               15      0.544393   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.847858D+00
+              MO Center=  3.7D-01,  2.5D-01,  4.5D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.009300   2 C  s                45     -3.327365  10 C  s         
+    30     -2.908155   6 C  s                11     -1.634495   2 C  s         
+    41      1.183685  10 C  s                16      1.149445   2 C  px        
+    48     -0.711544  10 C  pz               31      0.694801   6 C  px        
+    26      0.684997   6 C  s                47      0.666178  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.051158D+00
+              MO Center= -6.2D-01, -1.3D-01, -8.7D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.415904   1 C  s                45     -2.751895  10 C  s         
+    15     -1.993202   2 C  s                17      1.810318   2 C  py        
+     2     -1.607294   1 C  s                16      1.248660   2 C  px        
+    41      1.210455  10 C  s                30      0.886766   6 C  s         
+     7      0.860266   1 C  px               11      0.748581   2 C  s         
 
 
  center of mass
  --------------
- x =   0.14474985 y =  -0.21059832 z =   0.09782397
+ x =   0.14475315 y =  -0.21059755 z =   0.09782637
 
  moments of inertia (a.u.)
  ------------------
-         199.005904992843         -20.945001217707         -15.683987078767
-         -20.945001217707         240.406035652514          66.300853092928
-         -15.683987078767          66.300853092928         343.071295587967
+         199.006331216467         -20.944779466000         -15.684396909629
+         -20.944779466000         240.405734923930          66.300861124079
+         -15.684396909629          66.300861124079         343.071494663441
 
      Multipole analysis of the density
      ---------------------------------
@@ -49730,19 +81063,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.180114     -1.912738     -1.912738      3.645362
-     1   0 1 0      0.033778      3.276200      3.276200     -6.518622
-     1   0 0 1     -0.076042     -1.276916     -1.276916      2.477790
+     1   1 0 0     -0.180000     -1.912723     -1.912723      3.645446
+     1   0 1 0      0.033742      3.276172      3.276172     -6.518602
+     1   0 0 1     -0.075977     -1.276914     -1.276914      2.477851
 
-     2   2 0 0    -19.247790    -72.098771    -72.098771    124.949752
-     2   1 1 0      0.481038     -6.629249     -6.629249     13.739536
-     2   1 0 1     -0.163672     -4.740411     -4.740411      9.317150
-     2   0 2 0    -19.507483    -59.772179    -59.772179    100.036874
-     2   0 1 1     -0.087377     20.691862     20.691862    -41.471101
-     2   0 0 2    -20.816008    -27.526746    -27.526746     34.237484
+     2   2 0 0    -19.247475    -72.098546    -72.098546    124.949617
+     2   1 1 0      0.480897     -6.629248     -6.629248     13.739393
+     2   1 0 1     -0.163579     -4.740499     -4.740499      9.317420
+     2   0 2 0    -19.507225    -59.772164    -59.772164    100.037102
+     2   0 1 1     -0.087449     20.691835     20.691835    -41.471120
+     2   0 0 2    -20.816053    -27.526772    -27.526772     34.237490
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -49763,28 +81157,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.295373  -1.495374   0.351850   -0.000528   0.001415  -0.006126
-   2 C       0.267127  -0.231363   0.318357   -0.002352   0.004805  -0.018293
-   3 H      -2.874441  -2.144665  -1.540296   -0.003809  -0.002241  -0.000520
-   4 H      -3.760990  -0.195482   1.010515    0.001078  -0.000900  -0.002169
-   5 H      -2.226568  -3.129599   1.591570    0.003310   0.005320  -0.003112
-   6 C       2.423345  -1.333058   0.951697   -0.001823  -0.000551  -0.018073
-   7 H       2.422769  -3.045733   2.028963   -0.004983   0.013897   0.001048
-   8 H       4.193628  -0.335455   0.679285   -0.002230   0.002688  -0.002606
-   9 H       0.369073   0.919738  -2.874057    0.017540  -0.053961   0.013031
-  10 C       0.350934   2.180068  -1.120131   -0.006006   0.011968   0.010661
-  11 H      -1.124924   3.531174  -0.451544   -0.000073   0.012877   0.025673
-  12 H       2.170622   3.159763  -0.977291   -0.000124   0.004683   0.000486
+   1 C      -2.295367  -1.495374   0.351848   -0.000527   0.001416  -0.006124
+   2 C       0.267136  -0.231365   0.318360   -0.002350   0.004804  -0.018291
+   3 H      -2.874445  -2.144666  -1.540301   -0.003809  -0.002242  -0.000521
+   4 H      -3.760984  -0.195480   1.010514    0.001078  -0.000901  -0.002169
+   5 H      -2.226564  -3.129599   1.591566    0.003310   0.005319  -0.003111
+   6 C       2.423347  -1.333060   0.951703   -0.001829  -0.000549  -0.018075
+   7 H       2.422767  -3.045739   2.028960   -0.004982   0.013894   0.001050
+   8 H       4.193626  -0.335452   0.679293   -0.002228   0.002689  -0.002607
+   9 H       0.369060   0.919744  -2.874060    0.017540  -0.053958   0.013030
+  10 C       0.350933   2.180075  -1.120125   -0.006006   0.011968   0.010660
+  11 H      -1.124929   3.531171  -0.451543   -0.000072   0.012876   0.025672
+  12 H       2.170623   3.159758  -0.977296   -0.000124   0.004683   0.000486
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     8
- neb: final energy  -156.33729178402876     
+ neb: final energy  -156.33729241084711     
  neb: running bead                     9
 
                                  NWChem DFT Module
@@ -49794,6 +81188,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -49810,9 +81214,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -49841,7 +81245,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -49853,314 +81257,572 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    341.0
-   Time prior to 1st pass:    341.0
+   Time after variat. SCF:     59.2
+   Time prior to 1st pass:     59.2
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215554
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.923D+05 #integrals = 8.857D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1149533
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3653585239 -2.76D+02  2.74D-04  1.29D-04   341.6
- d= 0,ls=0.0,diis     2   -156.3653829615 -2.44D-05  5.79D-05  2.79D-06   342.0
- d= 0,ls=0.0,diis     3   -156.3653830967 -1.35D-07  2.41D-05  2.82D-06   342.2
- d= 0,ls=0.0,diis     4   -156.3653834464 -3.50D-07  4.84D-06  2.82D-08   342.5
- d= 0,ls=0.0,diis     5   -156.3653834481 -1.67D-09  2.13D-06  2.03D-08   342.8
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3653834509 -2.74D-09  3.80D-07  2.98D-10   343.1
- d= 0,ls=0.0,diis     7   -156.3653834509 -4.58D-11  1.08D-07  7.34D-12   343.4
+ d= 0,ls=0.0,diis     1   -156.3653582652 -2.76D+02  2.75D-04  1.29D-04    59.3
+ d= 0,ls=0.0,diis     2   -156.3653827365 -2.45D-05  5.84D-05  2.97D-06    59.3
+ d= 0,ls=0.0,diis     3   -156.3653827941 -5.76D-08  2.76D-05  3.58D-06    59.4
+ d= 0,ls=0.0,diis     4   -156.3653832257 -4.32D-07  8.13D-06  1.27D-07    59.4
 
 
-         Total DFT energy =     -156.365383450903
-      One electron energy =     -446.283234442492
-           Coulomb energy =      194.421207513647
-    Exchange-Corr. energy =      -24.609299867257
- Nuclear repulsion energy =      120.105943345199
+         Total DFT energy =     -156.365383225724
+      One electron energy =     -446.282742447769
+           Coulomb energy =      194.420747942132
+    Exchange-Corr. energy =      -24.609288328224
+ Nuclear repulsion energy =      120.105899608137
 
- Numeric. integr. density =       31.999998226301
+ Numeric. integr. density =       31.999998225016
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009709D+01
+ Vector    1  Occ=2.000000D+00  E=-1.012600D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.4D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985309   2 C  s                11      0.110314   2 C  s         
+    15     -0.096652   2 C  s                30      0.033823   6 C  s         
+     1     -0.028767   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011348D+01
+              MO Center= -1.2D+00, -7.9D-01,  1.7D-01, r^2= 1.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.978363   1 C  s                40     -0.123089  10 C  s         
+     2      0.112022   1 C  s                 6     -0.095462   1 C  s         
+    10      0.025413   2 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011130D+01
+              MO Center=  1.8D-01,  1.1D+00, -6.2D-01, r^2= 1.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.978330  10 C  s                 1      0.121704   1 C  s         
+    41      0.111539  10 C  s                45     -0.093072  10 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009705D+01
               MO Center=  1.3D+00, -7.0D-01,  5.9D-01, r^2= 3.0D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985217   6 C  s         
+    25      0.985219   6 C  s                26      0.106671   6 C  s         
+    30     -0.082003   6 C  s                15      0.025740   2 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.087813D-01
-              MO Center=  1.3D-01, -9.6D-02,  3.7D-02, r^2= 1.8D+00
+ Vector    5  Occ=2.000000D+00  E=-8.087874D-01
+              MO Center=  1.3D-01, -9.5D-02,  3.7D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.333118   2 C  s                45      0.250819  10 C  s         
-     6      0.224658   1 C  s                30      0.192931   6 C  s         
-    11      0.170917   2 C  s                10     -0.162823   2 C  s         
+    15      0.333123   2 C  s                45      0.250853  10 C  s         
+     6      0.224647   1 C  s                30      0.192900   6 C  s         
+    11      0.170919   2 C  s                10     -0.162823   2 C  s         
+    26      0.111145   6 C  s                40     -0.104737  10 C  s         
+    41      0.103311  10 C  s                25     -0.100569   6 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.919515D-01
+ Vector    6  Occ=2.000000D+00  E=-6.919573D-01
               MO Center= -5.8D-01, -1.2D-01, -9.8D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.514008   1 C  s                45     -0.404473  10 C  s         
-     1     -0.167587   1 C  s                 2      0.158235   1 C  s         
+     6      0.513939   1 C  s                45     -0.404596  10 C  s         
+     1     -0.167565   1 C  s                 2      0.158213   1 C  s         
+    40      0.131738  10 C  s                41     -0.123550  10 C  s         
+    13     -0.102277   2 C  py               23      0.101995   5 H  s         
+    12     -0.100982   2 C  px               19      0.094531   3 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.784340D-01
+ Vector    7  Occ=2.000000D+00  E=-6.784338D-01
               MO Center=  5.2D-01, -1.3D-01,  1.4D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.415391   6 C  s                45     -0.350969  10 C  s         
-     6     -0.208043   1 C  s                26      0.173685   6 C  s         
-    25     -0.165325   6 C  s                12      0.152216   2 C  px        
+    30      0.415399   6 C  s                45     -0.350821  10 C  s         
+     6     -0.208212   1 C  s                26      0.173693   6 C  s         
+    25     -0.165334   6 C  s                12      0.152258   2 C  px        
+    40      0.114470  10 C  s                41     -0.109699  10 C  s         
+    13     -0.100135   2 C  py               34      0.099082   7 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.175216D-01
+ Vector    8  Occ=2.000000D+00  E=-5.175213D-01
               MO Center=  4.3D-01, -2.5D-01,  2.1D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.471220   2 C  s                30     -0.275151   6 C  s         
-    45     -0.206273  10 C  s                 6     -0.186147   1 C  s         
-    27     -0.179876   6 C  px        
+    15      0.471223   2 C  s                30     -0.275149   6 C  s         
+    45     -0.206279  10 C  s                 6     -0.186156   1 C  s         
+    27     -0.179842   6 C  px                3      0.149231   1 C  px        
+    43     -0.146088  10 C  py               11      0.136673   2 C  s         
+    10     -0.133634   2 C  s                36     -0.126693   8 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.516508D-01
+ Vector    9  Occ=2.000000D+00  E=-4.516520D-01
               MO Center=  3.5D-01, -2.0D-01,  1.9D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.201594   6 C  py               43     -0.162138  10 C  py        
-     3     -0.152729   1 C  px        
+    28      0.201535   6 C  py               43     -0.162191  10 C  py        
+     3     -0.152719   1 C  px               34     -0.144012   7 H  s         
+    36      0.133880   8 H  s                49     -0.132610  11 H  s         
+    27      0.127852   6 C  px               32      0.124912   6 C  py        
+    13      0.123901   2 C  py               45     -0.123750  10 C  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.449818D-01
+ Vector   10  Occ=2.000000D+00  E=-4.449844D-01
               MO Center=  2.6D-01, -1.5D-01,  9.6D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.190054   2 C  px               42      0.183264  10 C  px        
-    27     -0.176163   6 C  px                4     -0.168615   1 C  py        
+    12      0.190049   2 C  px               42      0.183288  10 C  px        
+    27     -0.176150   6 C  px                4     -0.168575   1 C  py        
+    51      0.149635  12 H  s                30     -0.144084   6 C  s         
+    23      0.139809   5 H  s                43      0.135402  10 C  py        
+    46      0.133670  10 C  px               16      0.131506   2 C  px        
 
- Vector   11  Occ=2.000000D+00  E=-4.391840D-01
+ Vector   11  Occ=2.000000D+00  E=-4.391899D-01
               MO Center= -3.0D-01,  2.4D-01, -2.8D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.241143  10 C  pz               38     -0.171424   9 H  s         
-    48      0.169810  10 C  pz                4      0.163846   1 C  py        
-    39     -0.150246   9 H  s         
+    44      0.241159  10 C  pz               38     -0.171422   9 H  s         
+    48      0.169818  10 C  pz                4      0.163852   1 C  py        
+    39     -0.150239   9 H  s                21      0.136066   4 H  s         
+    13      0.133204   2 C  py               22      0.121239   4 H  s         
+     5      0.118982   1 C  pz                8      0.119164   1 C  py        
 
- Vector   12  Occ=2.000000D+00  E=-3.903037D-01
+ Vector   12  Occ=2.000000D+00  E=-3.903082D-01
               MO Center= -9.0D-01, -1.1D-01, -2.7D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.291170   1 C  pz                9      0.232141   1 C  pz        
-    19     -0.200581   3 H  s                20     -0.185278   3 H  s         
-    44     -0.171940  10 C  pz               21      0.150821   4 H  s         
+     5      0.291175   1 C  pz                9      0.232146   1 C  pz        
+    19     -0.200588   3 H  s                20     -0.185285   3 H  s         
+    44     -0.171928  10 C  pz               21      0.150831   4 H  s         
+    43     -0.142627  10 C  py               48     -0.138790  10 C  pz        
+    38      0.136353   9 H  s                49     -0.136723  11 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.702860D-01
+ Vector   13  Occ=2.000000D+00  E=-3.702862D-01
               MO Center= -3.4D-01, -5.7D-01,  2.9D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.213081   1 C  py               23     -0.197359   5 H  s         
-    27     -0.198260   6 C  px               24     -0.184367   5 H  s         
-     8      0.174000   1 C  py                3     -0.172390   1 C  px        
+     4      0.213110   1 C  py               23     -0.197378   5 H  s         
+    27     -0.198224   6 C  px               24     -0.184386   5 H  s         
+     8      0.174024   1 C  py                3     -0.172326   1 C  px        
+    21      0.142786   4 H  s                36     -0.142837   8 H  s         
+    37     -0.143121   8 H  s                22      0.140926   4 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.561347D-01
+ Vector   14  Occ=2.000000D+00  E=-3.561418D-01
               MO Center=  1.7D-01,  5.5D-01, -2.7D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.275168  10 C  px               12     -0.238020   2 C  px        
-    46      0.229367  10 C  px               52      0.195546  12 H  s         
-    51      0.191587  12 H  s                 3      0.189192   1 C  px        
-    27      0.157254   6 C  px        
+    42      0.275133  10 C  px               12     -0.238054   2 C  px        
+    46      0.229339  10 C  px               52      0.195507  12 H  s         
+    51      0.191557  12 H  s                 3      0.189221   1 C  px        
+    27      0.157299   6 C  px                7      0.146136   1 C  px        
+    16     -0.146667   2 C  px               50     -0.140284  11 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.324169D-01
+ Vector   15  Occ=2.000000D+00  E=-3.324223D-01
               MO Center=  3.3D-01, -1.6D-01,  1.2D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.264198   2 C  py               43     -0.214815  10 C  py        
-    44      0.188867  10 C  pz               17      0.185205   2 C  py        
-    35      0.173323   7 H  s                47     -0.163029  10 C  py        
-    28     -0.158650   6 C  py                3     -0.154948   1 C  px        
-    34      0.155614   7 H  s                 4     -0.153418   1 C  py        
+    13      0.264180   2 C  py               43     -0.214805  10 C  py        
+    44      0.188854  10 C  pz               17      0.185187   2 C  py        
+    35      0.173330   7 H  s                47     -0.163021  10 C  py        
+    28     -0.158669   6 C  py                3     -0.154963   1 C  px        
+    34      0.155628   7 H  s                 4     -0.153409   1 C  py        
 
- Vector   16  Occ=2.000000D+00  E=-2.399763D-01
+ Vector   16  Occ=2.000000D+00  E=-2.399735D-01
               MO Center=  6.1D-01, -3.8D-01,  2.7D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.324549   6 C  pz               29      0.298252   6 C  pz        
-    18      0.288330   2 C  pz               14      0.279109   2 C  pz        
-    32      0.192275   6 C  py               28      0.181833   6 C  py        
+    33      0.324533   6 C  pz               29      0.298236   6 C  pz        
+    18      0.288348   2 C  pz               14      0.279124   2 C  pz        
+    32      0.192267   6 C  py               28      0.181823   6 C  py        
+    39      0.135505   9 H  s                20      0.127373   3 H  s         
+    17      0.126107   2 C  py               13      0.124014   2 C  py        
 
- Vector   17  Occ=0.000000D+00  E= 3.887920D-02
+ Vector   17  Occ=0.000000D+00  E= 3.888006D-02
               MO Center=  5.1D-01, -3.8D-01,  2.5D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.551644   2 C  pz               33     -0.544891   6 C  pz        
-    20      0.349572   3 H  s                14      0.330743   2 C  pz        
-    32     -0.331435   6 C  py               17      0.288115   2 C  py        
-    29     -0.285456   6 C  pz               39      0.277606   9 H  s         
-    22     -0.212096   4 H  s                50     -0.204183  11 H  s         
+    18      0.551627   2 C  pz               33     -0.544911   6 C  pz        
+    20      0.349571   3 H  s                14      0.330737   2 C  pz        
+    32     -0.331441   6 C  py               17      0.288106   2 C  py        
+    29     -0.285462   6 C  pz               39      0.277601   9 H  s         
+    22     -0.212095   4 H  s                50     -0.204186  11 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.170823D-01
+ Vector   18  Occ=0.000000D+00  E= 1.170805D-01
               MO Center= -2.7D-01,  1.2D-01, -2.3D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.247230  10 C  s                 6      1.211658   1 C  s         
-    39     -0.716657   9 H  s                22     -0.664658   4 H  s         
-    50     -0.660819  11 H  s                20     -0.639463   3 H  s         
-    30      0.615356   6 C  s                52     -0.604772  12 H  s         
-    24     -0.594642   5 H  s                37     -0.506446   8 H  s         
+    45      1.247314  10 C  s                 6      1.211633   1 C  s         
+    39     -0.716743   9 H  s                22     -0.664680   4 H  s         
+    50     -0.660891  11 H  s                20     -0.639487   3 H  s         
+    30      0.615244   6 C  s                52     -0.604745  12 H  s         
+    24     -0.594573   5 H  s                37     -0.506336   8 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.528079D-01
+ Vector   19  Occ=0.000000D+00  E= 1.528056D-01
               MO Center=  5.9D-02,  1.9D-01, -1.2D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.879311  12 H  s                24      0.844273   5 H  s         
-    46     -0.797431  10 C  px               39     -0.680554   9 H  s         
-    50     -0.655581  11 H  s                37      0.558339   8 H  s         
-     8      0.472709   1 C  py               22     -0.470002   4 H  s         
-    30     -0.444645   6 C  s                31     -0.432238   6 C  px        
+    52      0.879459  12 H  s                24      0.844340   5 H  s         
+    46     -0.797468  10 C  px               39     -0.680509   9 H  s         
+    50     -0.655504  11 H  s                37      0.558320   8 H  s         
+     8      0.472704   1 C  py               22     -0.469869   4 H  s         
+    30     -0.444612   6 C  s                31     -0.432246   6 C  px        
 
- Vector   20  Occ=0.000000D+00  E= 1.689974D-01
+ Vector   20  Occ=0.000000D+00  E= 1.689999D-01
               MO Center=  5.2D-01, -5.4D-01,  4.6D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.015068   7 H  s                37     -0.923481   8 H  s         
-    24      0.735059   5 H  s                32      0.673253   6 C  py        
-     8      0.641281   1 C  py               52     -0.492790  12 H  s         
-    22     -0.427803   4 H  s                50      0.397604  11 H  s         
-    31      0.391074   6 C  px               46      0.389872  10 C  px        
+    35      1.015017   7 H  s                37     -0.923381   8 H  s         
+    24      0.735067   5 H  s                32      0.673189   6 C  py        
+     8      0.641311   1 C  py               52     -0.492785  12 H  s         
+    22     -0.427904   4 H  s                50      0.397728  11 H  s         
+    31      0.391025   6 C  px               46      0.389917  10 C  px        
 
- Vector   21  Occ=0.000000D+00  E= 1.825158D-01
+ Vector   21  Occ=0.000000D+00  E= 1.825118D-01
               MO Center= -7.8D-01,  9.3D-02, -2.8D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.799697   1 C  s                45     -1.471693  10 C  s         
-    22     -0.983011   4 H  s                20     -0.854422   3 H  s         
-    39      0.774273   9 H  s                52      0.720648  12 H  s         
-    24     -0.644345   5 H  s                50      0.615464  11 H  s         
-     7     -0.366536   1 C  px               48      0.242607  10 C  pz        
+     6      1.799617   1 C  s                45     -1.471689  10 C  s         
+    22     -0.982982   4 H  s                20     -0.854424   3 H  s         
+    39      0.774328   9 H  s                52      0.720758  12 H  s         
+    24     -0.644325   5 H  s                50      0.615328  11 H  s         
+     7     -0.366573   1 C  px               48      0.242680  10 C  pz        
 
- Vector   22  Occ=0.000000D+00  E= 1.900293D-01
-              MO Center= -2.0D-01,  7.0D-02, -3.1D-01, r^2= 5.4D+00
+ Vector   22  Occ=0.000000D+00  E= 1.900264D-01
+              MO Center= -2.0D-01,  7.1D-02, -3.2D-01, r^2= 5.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.927046   9 H  s                30      0.880341   6 C  s         
-    50     -0.871668  11 H  s                20      0.752507   3 H  s         
-    48      0.688649  10 C  pz               22     -0.678077   4 H  s         
-    37     -0.598159   8 H  s                47      0.576893  10 C  py        
-     8      0.540996   1 C  py               35     -0.522839   7 H  s         
+    39      0.927231   9 H  s                30      0.879385   6 C  s         
+    50     -0.872183  11 H  s                20      0.752706   3 H  s         
+    48      0.688941  10 C  pz               22     -0.678267   4 H  s         
+    37     -0.597679   8 H  s                47      0.577169  10 C  py        
+     8      0.541079   1 C  py               35     -0.522191   7 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 1.994743D-01
+ Vector   23  Occ=0.000000D+00  E= 1.994778D-01
               MO Center=  6.3D-01, -1.9D-01,  3.8D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.613769   6 C  s                35     -0.972906   7 H  s         
-    45     -0.948017  10 C  s                37     -0.916960   8 H  s         
-    52      0.740303  12 H  s                22      0.584270   4 H  s         
-    50      0.585786  11 H  s                 6     -0.569481   1 C  s         
-     9     -0.522729   1 C  pz               24      0.473413   5 H  s         
+    30      1.614372   6 C  s                35     -0.973272   7 H  s         
+    45     -0.948229  10 C  s                37     -0.917412   8 H  s         
+    52      0.740422  12 H  s                22      0.583828   4 H  s         
+    50      0.585317  11 H  s                 6     -0.569885   1 C  s         
+     9     -0.522245   1 C  pz               24      0.473575   5 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.088037D-01
+ Vector   24  Occ=0.000000D+00  E= 2.087985D-01
               MO Center= -9.1D-01,  1.2D-01, -5.2D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.173996   3 H  s                39     -0.963720   9 H  s         
-     9      0.939523   1 C  pz               50      0.915907  11 H  s         
-    22     -0.854956   4 H  s                48     -0.758380  10 C  pz        
-    47     -0.463187  10 C  py               15      0.347045   2 C  s         
-    45     -0.306481  10 C  s                 8      0.296919   1 C  py        
+    20      1.174094   3 H  s                39     -0.963524   9 H  s         
+     9      0.939648   1 C  pz               50      0.915750  11 H  s         
+    22     -0.855133   4 H  s                48     -0.758234  10 C  pz        
+    47     -0.463052  10 C  py               15      0.347090   2 C  s         
+    45     -0.306489  10 C  s                 8      0.296986   1 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.354770D-01
+ Vector   25  Occ=0.000000D+00  E= 2.354779D-01
               MO Center=  1.8D-01, -2.6D-01,  2.9D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.100677   5 H  s                52     -0.974613  12 H  s         
-    35     -0.857658   7 H  s                46      0.802536  10 C  px        
-     8      0.679699   1 C  py               37      0.667959   8 H  s         
-    45      0.631404  10 C  s                22     -0.616399   4 H  s         
-    50      0.591157  11 H  s                 7     -0.494355   1 C  px        
+    24      1.100685   5 H  s                52     -0.974516  12 H  s         
+    35     -0.857741   7 H  s                46      0.802458  10 C  px        
+     8      0.679705   1 C  py               37      0.667947   8 H  s         
+    45      0.631533  10 C  s                22     -0.616376   4 H  s         
+    50      0.591112  11 H  s                 7     -0.494359   1 C  px        
 
- Vector   26  Occ=0.000000D+00  E= 2.570340D-01
+ Vector   26  Occ=0.000000D+00  E= 2.570258D-01
               MO Center= -2.6D-01, -4.1D-02, -1.0D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.878287   2 C  s                45     -1.099000  10 C  s         
-     6     -1.088408   1 C  s                47      1.003613  10 C  py        
-     7     -0.993770   1 C  px               30     -0.742976   6 C  s         
-    16     -0.610796   2 C  px                8     -0.559240   1 C  py        
-    39      0.364592   9 H  s                46      0.364896  10 C  px        
+    15      2.878162   2 C  s                45     -1.098924  10 C  s         
+     6     -1.088360   1 C  s                47      1.003609  10 C  py        
+     7     -0.993764   1 C  px               30     -0.743050   6 C  s         
+    16     -0.610803   2 C  px                8     -0.559208   1 C  py        
+    39      0.364609   9 H  s                46      0.364942  10 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.448930D-01
+ Vector   27  Occ=0.000000D+00  E= 3.448888D-01
               MO Center=  3.0D-01, -1.2D-01,  9.1D-02, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.790552   2 C  py               16      1.383107   2 C  px        
-     7      1.270860   1 C  px               45     -1.269730  10 C  s         
-    32     -1.232977   6 C  py               37      1.155790   8 H  s         
-    47      1.155077  10 C  py                6      1.142231   1 C  s         
-    35     -1.106015   7 H  s                18     -0.755382   2 C  pz        
+    17      1.790488   2 C  py               16      1.383075   2 C  px        
+     7      1.270847   1 C  px               45     -1.269620  10 C  s         
+    32     -1.233031   6 C  py               37      1.155885   8 H  s         
+    47      1.155008  10 C  py                6      1.142213   1 C  s         
+    35     -1.106113   7 H  s                18     -0.755342   2 C  pz        
 
- Vector   28  Occ=0.000000D+00  E= 4.344546D-01
+ Vector   28  Occ=0.000000D+00  E= 4.344558D-01
               MO Center=  1.1D+00, -5.9D-01,  4.9D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.934547   6 C  s                16     -2.585684   2 C  px        
-    31     -2.453882   6 C  px               15     -2.339818   2 C  s         
-    17      1.315611   2 C  py               32      1.157887   6 C  py        
-    18     -1.138496   2 C  pz               33     -0.978270   6 C  pz        
-     8     -0.851516   1 C  py               46      0.817817  10 C  px        
+    30      2.934536   6 C  s                16     -2.585646   2 C  px        
+    31     -2.453858   6 C  px               15     -2.339869   2 C  s         
+    17      1.315575   2 C  py               32      1.157879   6 C  py        
+    18     -1.138489   2 C  pz               33     -0.978293   6 C  pz        
+     8     -0.851492   1 C  py               46      0.817802  10 C  px        
 
- Vector   29  Occ=0.000000D+00  E= 6.496227D-01
+ Vector   29  Occ=0.000000D+00  E= 6.496174D-01
               MO Center= -4.3D-01,  1.2D-01, -1.9D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    46     -0.588364  10 C  px                8      0.583695   1 C  py        
-    42      0.467638  10 C  px                4     -0.460923   1 C  py        
-    47     -0.378332  10 C  py                9     -0.369059   1 C  pz        
-    23      0.361759   5 H  s                51      0.355221  12 H  s         
-    15     -0.339180   2 C  s                27     -0.285126   6 C  px        
+    46     -0.588440  10 C  px                8      0.583702   1 C  py        
+    42      0.467658  10 C  px                4     -0.460931   1 C  py        
+    47     -0.378368  10 C  py                9     -0.369061   1 C  pz        
+    23      0.361747   5 H  s                51      0.355227  12 H  s         
+    15     -0.339209   2 C  s                27     -0.285084   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.888886D-01
+              MO Center= -3.5D-01, -5.5D-01,  1.5D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.051093   1 C  px                3     -0.696645   1 C  px        
+    16      0.634987   2 C  px               32     -0.540100   6 C  py        
+    46     -0.435634  10 C  px               31     -0.413453   6 C  px        
+     6      0.360638   1 C  s                48     -0.336108  10 C  pz        
+    27      0.326309   6 C  px               15     -0.309444   2 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.086138D-01
+              MO Center=  4.0D-01, -9.4D-02,  6.3D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.831613  10 C  py               29     -0.617739   6 C  pz        
+     9      0.591424   1 C  pz               33      0.566498   6 C  pz        
+    43     -0.434826  10 C  py               17      0.398244   2 C  py        
+    14     -0.379279   2 C  pz               16     -0.333256   2 C  px        
+     5     -0.290621   1 C  pz               30      0.280324   6 C  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.192779D-01
+              MO Center=  1.5D-01,  1.8D-01, -2.4D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.722409   2 C  px               47     -0.687355  10 C  py        
+     8      0.625622   1 C  py               48      0.615418  10 C  pz        
+    15     -0.548417   2 C  s                 7      0.511225   1 C  px        
+    43      0.498694  10 C  py               44     -0.476698  10 C  pz        
+    30     -0.442519   6 C  s                18      0.404372   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.676453D-01
+              MO Center= -2.1D-01,  1.7D-01, -1.2D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.941179  10 C  pz                9     -0.671054   1 C  pz        
+    47      0.669728  10 C  py               44     -0.604909  10 C  pz        
+     8     -0.573145   1 C  py                5      0.425576   1 C  pz        
+    18     -0.409053   2 C  pz               38      0.344537   9 H  s         
+    19     -0.331240   3 H  s                21      0.308820   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.179357D-01
+              MO Center=  5.1D-01, -1.9D-01,  2.6D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.695131   2 C  px               30     -0.687265   6 C  s         
+    17     -0.655987   2 C  py               33      0.581616   6 C  pz        
+    32      0.569744   6 C  py               29     -0.520407   6 C  pz        
+    28     -0.512014   6 C  py               48     -0.508847  10 C  pz        
+     9     -0.416648   1 C  pz               45      0.369693  10 C  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.416567D-01
+              MO Center=  3.6D-01,  1.2D-01,  9.1D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.915908   2 C  px               17      0.703095   2 C  py        
+    13     -0.661018   2 C  py               30     -0.610157   6 C  s         
+    47      0.603380  10 C  py                9     -0.513293   1 C  pz        
+     8      0.480119   1 C  py               33     -0.434573   6 C  pz        
+     6      0.429669   1 C  s                51     -0.416784  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.545904D-01
+              MO Center=  1.0D+00, -4.7D-01,  5.1D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.660699   8 H  s                12      0.601101   2 C  px        
+     7     -0.586631   1 C  px               16     -0.513248   2 C  px        
+    31     -0.503705   6 C  px               34      0.467589   7 H  s         
+    30     -0.412849   6 C  s                27      0.400141   6 C  px        
+    17     -0.364483   2 C  py               33     -0.364555   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.765839D-01
+              MO Center= -1.4D-01, -4.8D-01,  2.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.530215   2 C  pz                9     -0.932249   1 C  pz        
+    30     -0.758362   6 C  s                16      0.707912   2 C  px        
+    45      0.697152  10 C  s                14     -0.671814   2 C  pz        
+    17     -0.621421   2 C  py               46     -0.603335  10 C  px        
+    47     -0.564126  10 C  py                7     -0.549979   1 C  px        
+
+ Vector   38  Occ=0.000000D+00  E= 9.318851D-01
+              MO Center= -1.8D-01, -3.3D-02, -9.0D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.193978   1 C  py               16      1.134082   2 C  px        
+    17     -1.129029   2 C  py               48      1.033206  10 C  pz        
+    30     -0.867723   6 C  s                46     -0.787464  10 C  px        
+    47      0.732990  10 C  py                9      0.701176   1 C  pz        
+    22     -0.701395   4 H  s                50     -0.704180  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.788746D-01
+              MO Center= -6.8D-01, -2.5D-02, -2.9D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.893610   2 C  px               30     -0.825981   6 C  s         
+    18      0.729280   2 C  pz                9     -0.637102   1 C  pz        
+    20     -0.609568   3 H  s                 8      0.568989   1 C  py        
+    19      0.536219   3 H  s                17     -0.493708   2 C  py        
+    38      0.477230   9 H  s                21      0.460790   4 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.923412D-01
+              MO Center=  2.1D-01,  1.7D-01, -1.1D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.461505  10 C  px               17     -1.013178   2 C  py        
+    16     -0.946897   2 C  px               52     -0.933340  12 H  s         
+     6     -0.793033   1 C  s                 9     -0.768691   1 C  pz        
+     8      0.721162   1 C  py               42     -0.705687  10 C  px        
+    37     -0.697537   8 H  s                24      0.670108   5 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.041772D+00
+              MO Center= -5.9D-01, -3.8D-02, -2.7D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.825503   3 H  s                18      0.692394   2 C  pz        
+    19     -0.622847   3 H  s                37     -0.551333   8 H  s         
+    39      0.531717   9 H  s                50     -0.522835  11 H  s         
+    21      0.515284   4 H  s                31      0.514477   6 C  px        
+    49      0.487034  11 H  s                22     -0.463744   4 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.057947D+00
+              MO Center=  6.1D-01, -4.5D-01,  4.4D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.361396   6 C  py               37     -1.232673   8 H  s         
+    35      1.211439   7 H  s                31      0.904812   6 C  px        
+    46     -0.787814  10 C  px               22      0.781171   4 H  s         
+    28     -0.668626   6 C  py                8     -0.605044   1 C  py        
+    52      0.555592  12 H  s                33     -0.538816   6 C  pz        
+
+ Vector   43  Occ=0.000000D+00  E= 1.084648D+00
+              MO Center= -1.5D-01,  2.8D-02, -5.1D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.856017   9 H  s                20     -0.711465   3 H  s         
+    51      0.702399  12 H  s                16      0.592213   2 C  px        
+    23     -0.583981   5 H  s                38     -0.579099   9 H  s         
+    19      0.540694   3 H  s                52     -0.524098  12 H  s         
+    46     -0.483778  10 C  px                6      0.446067   1 C  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.087112D+00
+              MO Center= -7.4D-01,  1.6D-01, -9.3D-02, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      0.804332   4 H  s                39      0.757085   9 H  s         
+    50     -0.736172  11 H  s                21     -0.634900   4 H  s         
+    49      0.631567  11 H  s                 9     -0.576083   1 C  pz        
+    32     -0.577246   6 C  py               23      0.558794   5 H  s         
+    20     -0.530323   3 H  s                38     -0.464127   9 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.117463D+00
+              MO Center= -2.0D-01, -4.0D-01,  2.0D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.124252   5 H  s                23     -0.776077   5 H  s         
+    51     -0.638579  12 H  s                30      0.623076   6 C  s         
+    35     -0.595929   7 H  s                 6     -0.553964   1 C  s         
+    52      0.539952  12 H  s                16     -0.461251   2 C  px        
+    49      0.439707  11 H  s                 9     -0.427644   1 C  pz        
+
+ Vector   46  Occ=0.000000D+00  E= 1.144236D+00
+              MO Center=  3.1D-01,  5.0D-01, -2.8D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.099753  10 C  py               52     -1.021358  12 H  s         
+    17      0.921241   2 C  py               16     -0.902176   2 C  px        
+    31     -0.797861   6 C  px               18     -0.656842   2 C  pz        
+    37      0.640470   8 H  s                50     -0.587512  11 H  s         
+     6     -0.561637   1 C  s                32      0.541530   6 C  py        
+
+ Vector   47  Occ=0.000000D+00  E= 1.166808D+00
+              MO Center= -1.2D-01, -2.3D-01,  9.3D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.512418   2 C  px               30     -1.532537   6 C  s         
+    31      1.293131   6 C  px               17     -1.174302   2 C  py        
+    18      1.018646   2 C  pz               45      0.920155  10 C  s         
+     8      0.840046   1 C  py               35     -0.647578   7 H  s         
+    12     -0.606833   2 C  px               15      0.601357   2 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.431515D+00
+              MO Center=  5.0D-01, -3.5D-01,  2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.359851   6 C  s                26     -1.270044   6 C  s         
+    11     -0.928399   2 C  s                15      0.882542   2 C  s         
+    16     -0.863179   2 C  px               37     -0.635250   8 H  s         
+    35     -0.611405   7 H  s                 2     -0.555580   1 C  s         
+    45      0.520071  10 C  s                41     -0.510673  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.513992D+00
+              MO Center=  6.8D-01, -4.6D-01,  3.6D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.113945   2 C  py               16      2.246034   2 C  px        
+    32     -2.253818   6 C  py               45     -1.647156  10 C  s         
+    31     -1.465985   6 C  px               18     -1.358433   2 C  pz        
+     6      1.341193   1 C  s                33      1.048170   6 C  pz        
+     7      0.821786   1 C  px               35     -0.817244   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.756600D+00
+              MO Center=  4.0D-01, -2.5D-01,  1.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.553243   6 C  s                 6     -2.256172   1 C  s         
+    16     -1.786789   2 C  px               45     -1.780265  10 C  s         
+    15     -1.542825   2 C  s                26     -1.269312   6 C  s         
+     2      1.019138   1 C  s                41      0.975641  10 C  s         
+    31     -0.816553   6 C  px               32      0.731818   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.897182D+00
+              MO Center=  1.9D-01,  3.3D-02,  4.0D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.155094   2 C  s                45     -2.996414  10 C  s         
+    30     -2.503955   6 C  s                 6     -2.058283   1 C  s         
+    11     -1.657092   2 C  s                41      1.063061  10 C  s         
+     2      0.716582   1 C  s                31      0.672887   6 C  px        
+    47      0.600475  10 C  py               16      0.547139   2 C  px        
+
+ Vector   52  Occ=0.000000D+00  E= 2.048320D+00
+              MO Center= -5.9D-01,  5.3D-02, -1.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.345024   1 C  s                45     -3.778322  10 C  s         
+    17      2.190570   2 C  py               16      1.679783   2 C  px        
+     2     -1.568666   1 C  s                41      1.424333  10 C  s         
+    18     -0.832943   2 C  pz                7      0.823566   1 C  px        
+    47      0.794604  10 C  py               32     -0.748805   6 C  py        
 
 
  center of mass
  --------------
- x =   0.16108694 y =  -0.23581785 z =   0.10371109
+ x =   0.16109468 y =  -0.23581793 z =   0.10371405
 
  moments of inertia (a.u.)
  ------------------
-         207.868265393471         -23.258009930382         -21.416003730971
-         -23.258009930382         246.419271561597          73.279723026766
-         -21.416003730971          73.279723026766         339.959535891477
+         207.868809134897         -23.257439291860         -21.416980032174
+         -23.257439291860         246.419563295126          73.279784531355
+         -21.416980032174          73.279784531355         339.959712771934
 
      Multipole analysis of the density
      ---------------------------------
@@ -50169,19 +81831,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.162323     -2.112150     -2.112150      4.061977
-     1   0 1 0      0.050149      3.605949      3.605949     -7.161749
-     1   0 0 1     -0.094260     -1.361089     -1.361089      2.627918
+     1   1 0 0     -0.162115     -2.112144     -2.112144      4.062174
+     1   0 1 0      0.050019      3.605885      3.605885     -7.161751
+     1   0 0 1     -0.094184     -1.361089     -1.361089      2.627994
 
-     2   2 0 0    -19.166042    -71.206564    -71.206564    123.247085
-     2   1 1 0      0.425240     -7.215556     -7.215556     14.856353
-     2   1 0 1      0.031563     -6.510950     -6.510950     13.053462
-     2   0 2 0    -19.485890    -60.077550    -60.077550    100.669211
-     2   0 1 1     -0.463183     23.001371     23.001371    -46.465925
-     2   0 0 2    -20.486628    -30.335759    -30.335759     40.184889
+     2   2 0 0    -19.165487    -71.206247    -71.206247    123.247006
+     2   1 1 0      0.424967     -7.215495     -7.215495     14.855958
+     2   1 0 1      0.031704     -6.511160     -6.511160     13.054024
+     2   0 2 0    -19.485551    -60.077401    -60.077401    100.669251
+     2   0 1 1     -0.463322     23.001290     23.001290    -46.465901
+     2   0 0 2    -20.486459    -30.335764    -30.335764     40.185070
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -50202,48 +81925,74 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.259604  -1.550836   0.352568   -0.000163   0.000639  -0.003041
-   2 C       0.301314  -0.280058   0.260875   -0.001403   0.002119  -0.006525
-   3 H      -2.906561  -2.093555  -1.548599   -0.002306  -0.001349  -0.000329
-   4 H      -3.685852  -0.269155   1.132692    0.000955  -0.000519  -0.001293
-   5 H      -2.177770  -3.250042   1.513778    0.001515   0.002659  -0.001614
-   6 C       2.415688  -1.317097   1.122138   -0.001186   0.000012  -0.009122
-   7 H       2.383424  -3.055639   2.181833   -0.002903   0.007085   0.000003
-   8 H       4.211282  -0.352547   0.909087   -0.001587   0.001345  -0.001669
-   9 H       0.058509   1.357870  -3.104109    0.008816  -0.023230   0.008496
-  10 C       0.371957   2.139639  -1.203781   -0.002515   0.004499   0.003570
-  11 H      -1.027302   3.507452  -0.485550    0.001649   0.004957   0.012056
-  12 H       2.230116   3.043981  -1.162013   -0.000871   0.001780  -0.000533
+   1 C      -2.259594  -1.550835   0.352563   -0.000161   0.000639  -0.003038
+   2 C       0.301332  -0.280065   0.260871   -0.001404   0.002124  -0.006526
+   3 H      -2.906563  -2.093552  -1.548612   -0.002307  -0.001350  -0.000330
+   4 H      -3.685843  -0.269144   1.132693    0.000954  -0.000519  -0.001293
+   5 H      -2.177762  -3.250038   1.513771    0.001515   0.002659  -0.001614
+   6 C       2.415701  -1.317098   1.122158   -0.001182   0.000010  -0.009120
+   7 H       2.383414  -3.055639   2.181822   -0.002904   0.007085   0.000003
+   8 H       4.211269  -0.352545   0.909093   -0.001589   0.001344  -0.001670
+   9 H       0.058493   1.357864  -3.104111    0.008815  -0.023230   0.008491
+  10 C       0.371956   2.139645  -1.203778   -0.002512   0.004503   0.003575
+  11 H      -1.027311   3.507449  -0.485536    0.001649   0.004957   0.012053
+  12 H       2.230110   3.043972  -1.162018   -0.000874   0.001778  -0.000533
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     9
- neb: final energy  -156.36538345090281     
- neb: sum0,sum0_old=   1.1909100378456054E-002   1.4687521672762095E-002                    1 T  0.10000000000000002     
+ neb: final energy  -156.36538322572386     
+ neb: sum0a,sum0b,sum0,sum0_old=   1.4687032736192544E-002   1.1906966708718526E-002   1.1906966708718526E-002   1.4687032736192544E-002                    1 T  0.10000000000000002     
+ neb: imax,Gmax=                  171   2.5355442546089544E-002
 
  neb: Path Energy #                    9
- ----------------------------
- neb:                     1  -156.37324321739513     
- neb:                     2  -156.36542829421501     
- neb:                     3  -156.33753183042384     
- neb:                     4  -156.27385266889831     
- neb:                     5  -156.20566090661828     
- neb:                     6  -156.20536869009919     
- neb:                     7  -156.27327650992706     
- neb:                     8  -156.33729178402876     
- neb:                     9  -156.36538345090281     
- neb:                    10  -156.37324274682101     
+ neb: ----------------------------
+ neb:                     1  -156.37324303279348     
+ neb:                     2  -156.36542778606758     
+ neb:                     3  -156.33753087925419     
+ neb:                     4  -156.27385024956703     
+ neb:                     5  -156.20566188585838     
+ neb:                     6  -156.20537060411073     
+ neb:                     7  -156.27327639825475     
+ neb:                     8  -156.33729241084711     
+ neb:                     9  -156.36538322572386     
+ neb:                    10  -156.37324256572685     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.156E+03                                       *        *                           
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                    *                            *                 
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                           *                                              *        
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                 *                                                                *
+ neb: -0.156E+03 *                                                                         *
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.550E+01                            0.100E+02
+ neb:                                            Path
 
-
- XYZ FILE for bead_list:bead_list                                         
+ XYZ FILE for bead_list:bead                                              
  ------------------------------------------
                    12
- energy=  -156.37324321739513     
+energy=   -156.373243
 C          -1.300280   -0.634751    0.116911
 C           0.005174    0.129343    0.001902
 H          -1.454897   -1.265552   -0.768832
@@ -50257,119 +82006,119 @@ C           0.058497    1.462640    0.021371
 H          -0.837380    2.067801    0.121336
 H           0.999949    1.996997   -0.061952
                    12
- energy=  -156.36542829421501     
-C          -1.286161   -0.660076    0.137291
-C           0.008696    0.119825    0.057024
-H          -1.464154   -1.238773   -0.782077
-H          -2.128812    0.015807    0.282625
-H          -1.256777   -1.376758    0.965288
-C           1.240212   -0.721102   -0.076453
-H           1.321711   -1.451260    0.746228
-H           2.157983   -0.126394   -0.093452
-H           1.060167   -1.115447   -1.087238
-C           0.075043    1.440641   -0.051583
-H          -0.805621    2.054010    0.045473
-H           1.032841    1.937677   -0.159572
+energy=   -156.365428
+C          -1.286156   -0.660074    0.137286
+C           0.008699    0.119835    0.057015
+H          -1.464152   -1.238779   -0.782083
+H          -2.128806    0.015806    0.282623
+H          -1.256766   -1.376757    0.965290
+C           1.240212   -0.721103   -0.076450
+H           1.321702   -1.451254    0.746241
+H           2.157976   -0.126396   -0.093455
+H           1.060157   -1.115451   -1.087239
+C           0.075045    1.440653   -0.051573
+H          -0.805622    2.054002    0.045466
+H           1.032838    1.937670   -0.159568
                    12
- energy=  -156.33753183042384     
-C          -1.273024   -0.687634    0.154394
-C           0.012036    0.107630    0.099018
-H          -1.477734   -1.211779   -0.793130
-H          -2.101798   -0.014195    0.352363
-H          -1.231951   -1.452196    0.935411
-C           1.240482   -0.720000   -0.026228
-H           1.298572   -1.490863    0.778993
-H           2.166185   -0.135354    0.026070
-H           0.936905   -0.834255   -1.121404
-C           0.092213    1.408764   -0.134691
-H          -0.770888    2.033470   -0.028411
-H           1.064127    1.874564   -0.258832
+energy=   -156.337531
+C          -1.273024   -0.687637    0.154386
+C           0.012034    0.107634    0.099005
+H          -1.477735   -1.211785   -0.793134
+H          -2.101794   -0.014195    0.352362
+H          -1.231942   -1.452194    0.935412
+C           1.240481   -0.720002   -0.026228
+H           1.298567   -1.490854    0.779007
+H           2.166181   -0.135353    0.026068
+H           0.936900   -0.834257   -1.121398
+C           0.092216    1.408768   -0.134682
+H          -0.770889    2.033466   -0.028420
+H           1.064131    1.874559   -0.258827
                    12
- energy=  -156.27385266889831     
-C          -1.260247   -0.714677    0.159823
-C           0.028833    0.079107    0.088585
-H          -1.496240   -1.193864   -0.800799
-H          -2.071793   -0.038099    0.407412
-H          -1.209985   -1.509684    0.908875
-C           1.259650   -0.727726    0.058931
-H           1.287937   -1.525428    0.850003
-H           2.183164   -0.144311    0.124610
-H           0.775451   -0.552842   -1.171141
-C           0.107665    1.374291   -0.223004
-H          -0.738796    2.007548   -0.082627
-H           1.089486    1.823835   -0.337116
+energy=   -156.273850
+C          -1.260245   -0.714678    0.159812
+C           0.028833    0.079106    0.088560
+H          -1.496243   -1.193872   -0.800801
+H          -2.071788   -0.038098    0.407409
+H          -1.209974   -1.509679    0.908877
+C           1.259648   -0.727735    0.058920
+H           1.287932   -1.525416    0.850028
+H           2.183160   -0.144310    0.124605
+H           0.775438   -0.552834   -1.171119
+C           0.107672    1.374296   -0.222991
+H          -0.738796    2.007541   -0.082638
+H           1.089489    1.823831   -0.337110
                    12
- energy=  -156.20566090661828     
-C          -1.250807   -0.735686    0.157145
-C           0.071248    0.015827    0.027539
-H          -1.511730   -1.186420   -0.803937
-H          -2.048099   -0.049554    0.435865
-H          -1.198136   -1.540231    0.894256
-C           1.294696   -0.744076    0.193215
-H           1.288700   -1.555423    0.924185
-H           2.201670   -0.152472    0.180465
-H           0.595427   -0.303623   -1.228881
-C           0.121616    1.349900   -0.308954
-H          -0.715366    1.983038   -0.110264
-H           1.105908    1.796869   -0.377082
+energy=   -156.205662
+C          -1.250806   -0.735687    0.157131
+C           0.071254    0.015820    0.027491
+H          -1.511736   -1.186430   -0.803939
+H          -2.048093   -0.049553    0.435861
+H          -1.198126   -1.540224    0.894259
+C           1.294700   -0.744094    0.193197
+H           1.288695   -1.555410    0.924215
+H           2.201669   -0.152471    0.180464
+H           0.595401   -0.303604   -1.228842
+C           0.121626    1.349908   -0.308935
+H          -0.715366    1.983030   -0.110273
+H           1.105909    1.796867   -0.377076
                    12
- energy=  -156.20536869009919     
-C          -1.241387   -0.752405    0.162189
-C           0.117831   -0.066908    0.051600
-H          -1.516857   -1.177385   -0.806520
-H          -2.032050   -0.056941    0.452997
-H          -1.196879   -1.563398    0.886404
-C           1.293815   -0.732031    0.319811
-H           1.292331   -1.580563    0.968606
-H           2.208682   -0.162132    0.213051
-H           0.455836   -0.055952   -1.303469
-C           0.143012    1.301882   -0.424437
-H          -0.686794    1.950605   -0.137179
-H           1.117586    1.773382   -0.399500
+energy=   -156.205371
+C          -1.241384   -0.752409    0.162177
+C           0.117841   -0.066924    0.051567
+H          -1.516865   -1.177387   -0.806524
+H          -2.032042   -0.056934    0.452998
+H          -1.196874   -1.563394    0.886401
+C           1.293819   -0.732018    0.319830
+H           1.292327   -1.580561    0.968595
+H           2.208677   -0.162129    0.213051
+H           0.455827   -0.055957   -1.303431
+C           0.143007    1.301879   -0.424467
+H          -0.686793    1.950607   -0.137149
+H           1.117587    1.773380   -0.399496
                    12
- energy=  -156.27327650992706     
-C          -1.230478   -0.767536    0.175973
-C           0.130371   -0.101485    0.142588
-H          -1.515021   -1.160524   -0.810316
-H          -2.017746   -0.073014    0.481651
-H          -1.193964   -1.599004    0.872405
-C           1.284726   -0.716476    0.408379
-H           1.292268   -1.597989    1.008385
-H           2.211492   -0.169473    0.263360
-H           0.342364    0.217586   -1.404122
-C           0.169381    1.209204   -0.526102
-H          -0.645528    1.905485   -0.188788
-H           1.127261    1.731379   -0.439859
+energy=   -156.273276
+C          -1.230474   -0.767538    0.175965
+C           0.130378   -0.101494    0.142577
+H          -1.515026   -1.160525   -0.810320
+H          -2.017739   -0.073009    0.481652
+H          -1.193961   -1.599002    0.872403
+C           1.284730   -0.716469    0.408393
+H           1.292265   -1.597991    1.008375
+H           2.211488   -0.169468    0.263361
+H           0.342356    0.217586   -1.404109
+C           0.169377    1.209201   -0.526113
+H          -0.645528    1.905485   -0.188769
+H           1.127262    1.731375   -0.439860
                    12
- energy=  -156.33729178402876     
-C          -1.214659   -0.791318    0.186191
-C           0.141357   -0.122432    0.168467
-H          -1.521088   -1.134907   -0.815089
-H          -1.990229   -0.103445    0.534741
-H          -1.178248   -1.656112    0.842222
-C           1.282378   -0.705424    0.503616
-H           1.282074   -1.611732    1.073681
-H           2.219172   -0.177515    0.359462
-H           0.195305    0.486704   -1.520885
-C           0.185706    1.153642   -0.592747
-H          -0.595284    1.868616   -0.238946
-H           1.148643    1.672074   -0.517160
+energy=   -156.337292
+C          -1.214656   -0.791317    0.186190
+C           0.141362   -0.122433    0.168469
+H          -1.521090   -1.134908   -0.815092
+H          -1.990226   -0.103444    0.534741
+H          -1.178246   -1.656112    0.842220
+C           1.282379   -0.705424    0.503619
+H           1.282072   -1.611735    1.073679
+H           2.219170   -0.177513    0.359466
+H           0.195298    0.486707   -1.520887
+C           0.185706    1.153645   -0.592744
+H          -0.595286    1.868615   -0.238946
+H           1.148644    1.672071   -0.517163
                    12
- energy=  -156.36538345090281     
-C          -1.195730   -0.820667    0.186571
-C           0.159448   -0.148200    0.138049
-H          -1.538085   -1.107861   -0.819483
-H          -1.950468   -0.142431    0.599395
-H          -1.152426   -1.719848    0.801057
-C           1.278327   -0.696977    0.593810
-H           1.261253   -1.616974    1.154576
-H           2.228514   -0.186560    0.481068
-H           0.030962    0.718553   -1.642623
-C           0.196831    1.132248   -0.637013
-H          -0.543625    1.856063   -0.256942
-H           1.180126    1.610805   -0.614910
+energy=   -156.365383
+C          -1.195725   -0.820666    0.186568
+C           0.159458   -0.148204    0.138047
+H          -1.538086   -1.107859   -0.819490
+H          -1.950463   -0.142425    0.599395
+H          -1.152422   -1.719846    0.801053
+C           1.278333   -0.696978    0.593820
+H           1.261248   -1.616974    1.154570
+H           2.228507   -0.186559    0.481071
+H           0.030953    0.718550   -1.642624
+C           0.196830    1.132251   -0.637011
+H          -0.543629    1.856061   -0.256935
+H           1.180123    1.610800   -0.614913
                    12
- energy=  -156.37324274682101     
+energy=   -156.373243
 C          -1.178322   -0.851261    0.183347
 C           0.178548   -0.178682    0.094844
 H          -1.557872   -1.083366   -0.820835
@@ -50383,14 +82132,14 @@ C           0.205069    1.115551   -0.696073
 H          -0.484929    1.848265   -0.256349
 H           1.208645    1.550506   -0.716648
 
- neb: imax,Gmax=                  171   2.5362136812478144E-002
       
      NEB Method
-     algorithm      =         0
+     algorithm      =         3 (QN Fixed Point - Damped Verlet)
      maxiter        =        10
      nbeads         =        10
      nhist          =        10
      natoms         =        12
+     system type    =         0
      stepsize       = 0.100E+00
      trust          = 0.100E+00
      kbeads         = 0.100E+00
@@ -50398,17 +82147,20 @@ H           1.208645    1.550506   -0.716648
      Grms tolerance = 0.300E-03
      Xmax tolerance = 0.180E-03
      Xrms tolerance = 0.120E-03
+     First Replica  = frozen
+     Last Replica   = frozen
       
 
      Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
      ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb    9    -156.304792    -156.205661    -156.373243    -156.205369  0.25362  0.00303  0.00367  0.25812   5051.4
+@neb    9    -156.304791    -156.205662    -156.373243    -156.205371  0.02536  0.00575  0.00698  0.02583     59.9
                                                                     
 
- neb: iteration #                   10                   10
+ it,converged=                    9 F
+ neb: iteration #                   10
  neb: using fixed point
- neb: |<s|s>|,<g|s>=  0.13181107701742162       0.14347710065766683     
- neb: running internal beads
+ neb: |<s|s>|,<g|s>=  0.13176711782152123       0.14341608920033216     
+ neb: taking fixed point step, running internal beads
  neb: running bead                     2
 
                                  NWChem DFT Module
@@ -50418,6 +82170,16 @@ H           1.208645    1.550506   -0.716648
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -50434,9 +82196,9 @@ H           1.208645    1.550506   -0.716648
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -50465,7 +82227,7 @@ H           1.208645    1.550506   -0.716648
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -50477,314 +82239,572 @@ H           1.208645    1.550506   -0.716648
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    344.1
-   Time prior to 1st pass:    344.1
+   Time after variat. SCF:     60.3
+   Time prior to 1st pass:     60.3
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215554
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.924D+05 #integrals = 8.782D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1149533
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3660107501 -2.76D+02  2.63D-04  1.18D-04   344.8
- d= 0,ls=0.0,diis     2   -156.3660334164 -2.27D-05  5.45D-05  2.28D-06   345.1
- d= 0,ls=0.0,diis     3   -156.3660335532 -1.37D-07  2.20D-05  2.24D-06   345.4
- d= 0,ls=0.0,diis     4   -156.3660338333 -2.80D-07  3.96D-06  2.06D-08   345.7
- d= 0,ls=0.0,diis     5   -156.3660338351 -1.75D-09  1.69D-06  1.07D-08   346.0
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3660338365 -1.44D-09  3.80D-07  4.49D-10   346.3
- d= 0,ls=0.0,diis     7   -156.3660338366 -6.07D-11  1.31D-07  1.11D-11   346.5
+ d= 0,ls=0.0,diis     1   -156.3660100244 -2.76D+02  2.64D-04  1.18D-04    60.3
+ d= 0,ls=0.0,diis     2   -156.3660327295 -2.27D-05  5.33D-05  2.24D-06    60.4
+ d= 0,ls=0.0,diis     3   -156.3660328163 -8.68D-08  2.41D-05  2.58D-06    60.4
+ d= 0,ls=0.0,diis     4   -156.3660331267 -3.10D-07  7.34D-06  9.99D-08    60.5
 
 
-         Total DFT energy =     -156.366033836572
-      One electron energy =     -446.216577019281
-           Coulomb energy =      194.387600322251
-    Exchange-Corr. energy =      -24.608676891720
- Nuclear repulsion energy =      120.071619752179
+         Total DFT energy =     -156.366033126698
+      One electron energy =     -446.216309068143
+           Coulomb energy =      194.387287995720
+    Exchange-Corr. energy =      -24.608670577813
+ Nuclear repulsion energy =      120.071658523539
 
- Numeric. integr. density =       31.999998731201
+ Numeric. integr. density =       31.999998732653
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009740D+01
+ Vector    1  Occ=2.000000D+00  E=-1.012609D+01
+              MO Center=  6.8D-03,  1.2D-01,  6.2D-02, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985315   2 C  s                11      0.110308   2 C  s         
+    15     -0.096626   2 C  s                45      0.033812  10 C  s         
+     1     -0.028959   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011366D+01
+              MO Center= -1.3D+00, -6.6D-01,  1.4D-01, r^2= 9.6D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.980928   1 C  s                 2      0.112244   1 C  s         
+    25     -0.100246   6 C  s                 6     -0.095393   1 C  s         
+    10      0.026235   2 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011099D+01
+              MO Center=  1.2D+00, -7.2D-01, -7.6D-02, r^2= 9.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.980937   6 C  s                26      0.111894   6 C  s         
+     1      0.098869   1 C  s                30     -0.093489   6 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009736D+01
               MO Center=  7.5D-02,  1.4D+00, -5.0D-02, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985207  10 C  s         
+    40      0.985209  10 C  s                41      0.106666  10 C  s         
+    45     -0.081978  10 C  s                15      0.025782   2 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.084798D-01
+ Vector    5  Occ=2.000000D+00  E=-8.084849D-01
               MO Center=  5.4D-02,  3.1D-02,  2.5D-03, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.333037   2 C  s                30      0.250080   6 C  s         
-     6      0.225240   1 C  s                45      0.193483  10 C  s         
-    11      0.170907   2 C  s                10     -0.162756   2 C  s         
+    15      0.333040   2 C  s                30      0.250111   6 C  s         
+     6      0.225231   1 C  s                45      0.193455  10 C  s         
+    11      0.170908   2 C  s                10     -0.162757   2 C  s         
+    41      0.111429  10 C  s                25     -0.104498   6 C  s         
+    26      0.103123   6 C  s                40     -0.100834  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.917523D-01
+ Vector    6  Occ=2.000000D+00  E=-6.917571D-01
               MO Center= -3.2D-01, -5.8D-01,  4.5D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.514126   1 C  s                30     -0.403525   6 C  s         
-     1     -0.167691   1 C  s                 2      0.158365   1 C  s         
+     6      0.514062   1 C  s                30     -0.403643   6 C  s         
+     1     -0.167670   1 C  s                 2      0.158344   1 C  s         
+    12     -0.146447   2 C  px               25      0.131486   6 C  s         
+    26     -0.123318   6 C  s                21      0.102041   4 H  s         
+    19      0.094552   3 H  s                23      0.094798   5 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.785307D-01
+ Vector    7  Occ=2.000000D+00  E=-6.785303D-01
               MO Center=  2.2D-01,  3.9D-01, -2.1D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.415033  10 C  s                30     -0.353332   6 C  s         
-     6     -0.206869   1 C  s                13      0.199826   2 C  py        
-    41      0.173333  10 C  s                40     -0.164980  10 C  s         
+    45      0.415039  10 C  s                30     -0.353193   6 C  s         
+     6     -0.207029   1 C  s                13      0.199841   2 C  py        
+    41      0.173341  10 C  s                40     -0.164989  10 C  s         
+    25      0.115230   6 C  s                26     -0.110384   6 C  s         
+    49      0.098851  11 H  s                51      0.092381  12 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.174952D-01
+ Vector    8  Occ=2.000000D+00  E=-5.174936D-01
               MO Center=  5.6D-02,  4.1D-01,  7.9D-03, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.471463   2 C  s                45     -0.276110  10 C  s         
-    43     -0.208170  10 C  py               30     -0.204675   6 C  s         
-     6     -0.186396   1 C  s                 3      0.151384   1 C  px        
+    15      0.471466   2 C  s                45     -0.276107  10 C  s         
+    43     -0.208136  10 C  py               30     -0.204679   6 C  s         
+     6     -0.186404   1 C  s                 3      0.151395   1 C  px        
+    27     -0.149717   6 C  px               11      0.136863   2 C  s         
+    10     -0.133787   2 C  s                51     -0.126569  12 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.516687D-01
+ Vector    9  Occ=2.000000D+00  E=-4.516690D-01
               MO Center=  4.4D-02,  3.7D-01,  3.7D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.264607  10 C  px               12      0.194235   2 C  px        
-    46      0.168782  10 C  px                4     -0.164637   1 C  py        
-    28      0.156925   6 C  py        
+    42      0.264563  10 C  px               12      0.194233   2 C  px        
+    46      0.168747  10 C  px                4     -0.164641   1 C  py        
+    28      0.156931   6 C  py               49     -0.148694  11 H  s         
+    16      0.146685   2 C  px               51      0.134897  12 H  s         
+    34     -0.126866   7 H  s                30     -0.122887   6 C  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.447796D-01
-              MO Center=  7.1D-02,  1.7D-01,  5.4D-04, r^2= 3.4D+00
+ Vector   10  Occ=2.000000D+00  E=-4.447814D-01
+              MO Center=  7.1D-02,  1.7D-01,  4.8D-04, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.227984   2 C  py               43     -0.223899  10 C  py        
-    27      0.202128   6 C  px                3     -0.180689   1 C  px        
-    17      0.157469   2 C  py               36      0.150051   8 H  s         
+    13      0.227963   2 C  py               43     -0.223905  10 C  py        
+    27      0.202116   6 C  px                3     -0.180656   1 C  px        
+    17      0.157461   2 C  py               36      0.150053   8 H  s         
+    45     -0.143371  10 C  s                21      0.141801   4 H  s         
+    31      0.140305   6 C  px               47     -0.126245  10 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.388501D-01
+ Vector   11  Occ=2.000000D+00  E=-4.388565D-01
               MO Center=  1.8D-01, -6.3D-01, -3.6D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.267941   6 C  pz                5      0.197089   1 C  pz        
-    33      0.194099   6 C  pz               38     -0.172186   9 H  s         
-    39     -0.150896   9 H  s         
+    29      0.267935   6 C  pz                5      0.197042   1 C  pz        
+    33      0.194094   6 C  pz               38     -0.172181   9 H  s         
+    39     -0.150887   9 H  s                14      0.144363   2 C  pz        
+     9      0.142995   1 C  pz               23      0.133915   5 H  s         
+    24      0.119899   5 H  s                34      0.117599   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.898562D-01
+ Vector   12  Occ=2.000000D+00  E=-3.898610D-01
               MO Center= -4.3D-01, -9.2D-01, -3.3D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.312869   1 C  pz                9      0.249196   1 C  pz        
-    29     -0.230334   6 C  pz               19     -0.200370   3 H  s         
-    33     -0.188213   6 C  pz               20     -0.185347   3 H  s         
+     5      0.312884   1 C  pz                9      0.249207   1 C  pz        
+    29     -0.230315   6 C  pz               19     -0.200379   3 H  s         
+    33     -0.188199   6 C  pz               20     -0.185356   3 H  s         
+    23      0.149644   5 H  s                38      0.138104   9 H  s         
+    34     -0.136966   7 H  s                24      0.134251   5 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.704332D-01
+ Vector   13  Occ=2.000000D+00  E=-3.704329D-01
               MO Center= -6.4D-01, -2.8D-02,  1.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.287404   1 C  py                8      0.227948   1 C  py        
-    21      0.195883   4 H  s                42      0.187422  10 C  px        
-    22      0.182795   4 H  s         
+     4      0.287377   1 C  py                8      0.227931   1 C  py        
+    21      0.195899   4 H  s                42      0.187419  10 C  px        
+    22      0.182811   4 H  s                23     -0.144761   5 H  s         
+    51      0.144021  12 H  s                52      0.144244  12 H  s         
+    24     -0.143014   5 H  s                27     -0.135354   6 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.566772D-01
+ Vector   14  Occ=2.000000D+00  E=-3.566832D-01
               MO Center=  6.9D-01, -3.3D-01,  2.1D-03, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.269566   6 C  py               13     -0.231353   2 C  py        
-    32      0.219868   6 C  py               43      0.204130  10 C  py        
-    37      0.194880   8 H  s                36      0.191695   8 H  s         
-     3      0.159202   1 C  px        
+    28      0.269556   6 C  py               13     -0.231393   2 C  py        
+    32      0.219859   6 C  py               43      0.204163  10 C  py        
+    37      0.194849   8 H  s                36      0.191671   8 H  s         
+     3      0.159187   1 C  px               17     -0.143617   2 C  py        
+    35     -0.141751   7 H  s                34     -0.131211   7 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.324174D-01
+ Vector   15  Occ=2.000000D+00  E=-3.324203D-01
               MO Center=  8.2D-02,  2.5D-01, -1.6D-04, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.287818   2 C  px                3     -0.215616   1 C  px        
-    27     -0.211850   6 C  px               16      0.202256   2 C  px        
-    42     -0.182243  10 C  px               28      0.179217   6 C  py        
-     7     -0.176389   1 C  px               50      0.172150  11 H  s         
-    31     -0.162586   6 C  px               46     -0.155160  10 C  px        
+    12      0.287808   2 C  px                3     -0.215615   1 C  px        
+    27     -0.211841   6 C  px               16      0.202243   2 C  px        
+    42     -0.182271  10 C  px               28      0.179209   6 C  py        
+     7     -0.176389   1 C  px               50      0.172158  11 H  s         
+    31     -0.162579   6 C  px               46     -0.155182  10 C  px        
 
- Vector   16  Occ=2.000000D+00  E=-2.402285D-01
+ Vector   16  Occ=2.000000D+00  E=-2.402257D-01
               MO Center=  3.6D-02,  6.4D-01, -2.7D-02, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.375632  10 C  pz               44      0.348046  10 C  pz        
-    18      0.314890   2 C  pz               14      0.308721   2 C  pz        
+    48      0.375615  10 C  pz               44      0.348030  10 C  pz        
+    18      0.314912   2 C  pz               14      0.308739   2 C  pz        
+    39      0.134531   9 H  s                20      0.127647   3 H  s         
+    24     -0.117254   5 H  s                35     -0.105587   7 H  s         
+    29     -0.091768   6 C  pz               38      0.090742   9 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.854540D-02
+ Vector   17  Occ=0.000000D+00  E= 3.854860D-02
               MO Center= -1.1D-02,  5.5D-01, -2.2D-02, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.639102  10 C  pz               18      0.631519   2 C  pz        
-    14      0.377027   2 C  pz               20      0.352563   3 H  s         
-    44     -0.336534  10 C  pz               39      0.280605   9 H  s         
-    24     -0.208528   5 H  s                35     -0.200633   7 H  s         
+    48     -0.639125  10 C  pz               18      0.631504   2 C  pz        
+    14      0.377019   2 C  pz               20      0.352565   3 H  s         
+    44     -0.336539  10 C  pz               39      0.280598   9 H  s         
+    24     -0.208536   5 H  s                35     -0.200643   7 H  s         
+     9      0.132800   1 C  pz                6     -0.086027   1 C  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.172877D-01
+ Vector   18  Occ=0.000000D+00  E= 1.172856D-01
               MO Center=  6.6D-02, -4.7D-01, -3.0D-02, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.238143   6 C  s                 6      1.219922   1 C  s         
-    39     -0.699014   9 H  s                24     -0.668088   5 H  s         
-    35     -0.656974   7 H  s                20     -0.636262   3 H  s         
-    45      0.621835  10 C  s                37     -0.612912   8 H  s         
-    22     -0.605002   4 H  s                52     -0.514709  12 H  s         
+    30      1.238233   6 C  s                 6      1.219900   1 C  s         
+    39     -0.699116   9 H  s                24     -0.668121   5 H  s         
+    35     -0.657049   7 H  s                20     -0.636293   3 H  s         
+    45      0.621715  10 C  s                37     -0.612874   8 H  s         
+    22     -0.604922   4 H  s                52     -0.514591  12 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.534077D-01
+ Vector   19  Occ=0.000000D+00  E= 1.534049D-01
               MO Center=  2.8D-01, -2.3D-01,  1.3D-02, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.876172   8 H  s                22      0.827963   4 H  s         
-    32     -0.729666   6 C  py               35     -0.672858   7 H  s         
-    39     -0.667701   9 H  s                 8     -0.660185   1 C  py        
-    52      0.562669  12 H  s                24     -0.497074   5 H  s         
-    47     -0.472888  10 C  py               45     -0.445707  10 C  s         
+    37      0.876318   8 H  s                22      0.828047   4 H  s         
+    32     -0.729659   6 C  py               35     -0.672775   7 H  s         
+    39     -0.667653   9 H  s                 8     -0.660123   1 C  py        
+    52      0.562652  12 H  s                24     -0.496929   5 H  s         
+    47     -0.472906  10 C  py               45     -0.445691  10 C  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.689346D-01
+ Vector   20  Occ=0.000000D+00  E= 1.689374D-01
               MO Center= -2.0D-01,  7.1D-01,  8.3D-02, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.016394  11 H  s                52     -0.924725  12 H  s         
-    46      0.844789  10 C  px               22      0.739162   4 H  s         
-     7      0.675572   1 C  px               31      0.484193   6 C  px        
-    37     -0.484518   8 H  s                24     -0.430834   5 H  s         
-    35      0.384405   7 H  s                16      0.346751   2 C  px        
+    50      1.016336  11 H  s                52     -0.924635  12 H  s         
+    46      0.844708  10 C  px               22      0.739167   4 H  s         
+     7      0.675590   1 C  px               31      0.484219   6 C  px        
+    37     -0.484514   8 H  s                24     -0.430934   5 H  s         
+    35      0.384522   7 H  s                16      0.346819   2 C  px        
 
- Vector   21  Occ=0.000000D+00  E= 1.827185D-01
+ Vector   21  Occ=0.000000D+00  E= 1.827144D-01
               MO Center= -2.1D-01, -9.0D-01,  1.5D-02, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.800668   1 C  s                30     -1.487236   6 C  s         
-    24     -0.947354   5 H  s                20     -0.861403   3 H  s         
-    39      0.770712   9 H  s                37      0.709902   8 H  s         
-    22     -0.668439   4 H  s                35      0.650136   7 H  s         
-     8     -0.278853   1 C  py               16      0.279658   2 C  px        
+     6      1.800570   1 C  s                30     -1.487246   6 C  s         
+    24     -0.947383   5 H  s                20     -0.861361   3 H  s         
+    39      0.770806   9 H  s                37      0.710025   8 H  s         
+    22     -0.668389   4 H  s                35      0.649966   7 H  s         
+     8     -0.278897   1 C  py               16      0.279617   2 C  px        
 
- Vector   22  Occ=0.000000D+00  E= 1.898908D-01
+ Vector   22  Occ=0.000000D+00  E= 1.898882D-01
               MO Center=  7.8D-02, -3.9D-01, -1.7D-01, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.928238   9 H  s                45      0.924785  10 C  s         
-    33      0.913294   6 C  pz               35     -0.813316   7 H  s         
-    20      0.744225   3 H  s                 9      0.725399   1 C  pz        
-    24     -0.686754   5 H  s                52     -0.611814  12 H  s         
-    50     -0.568341  11 H  s                18     -0.460261   2 C  pz        
+    39      0.928413   9 H  s                45      0.923823  10 C  s         
+    33      0.913677   6 C  pz               35     -0.813893   7 H  s         
+    20      0.744517   3 H  s                 9      0.725667   1 C  pz        
+    24     -0.686929   5 H  s                52     -0.611325  12 H  s         
+    50     -0.567705  11 H  s                18     -0.460438   2 C  pz        
 
- Vector   23  Occ=0.000000D+00  E= 1.996738D-01
+ Vector   23  Occ=0.000000D+00  E= 1.996776D-01
               MO Center=  1.5D-01,  5.4D-01,  1.4D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.581231  10 C  s                50     -0.952535  11 H  s         
-    30     -0.922757   6 C  s                52     -0.892514  12 H  s         
-    37      0.729184   8 H  s                24      0.607097   5 H  s         
-    35      0.600512   7 H  s                 9     -0.583881   1 C  pz        
-     6     -0.562407   1 C  s                33     -0.504972   6 C  pz        
+    45      1.581882  10 C  s                50     -0.952939  11 H  s         
+    30     -0.923030   6 C  s                52     -0.892991  12 H  s         
+    37      0.729364   8 H  s                24      0.606613   5 H  s         
+    35      0.600065   7 H  s                 9     -0.583266   1 C  pz        
+     6     -0.562793   1 C  s                33     -0.504503   6 C  pz        
 
- Vector   24  Occ=0.000000D+00  E= 2.086646D-01
+ Vector   24  Occ=0.000000D+00  E= 2.086598D-01
               MO Center= -1.7D-01, -1.1D+00, -1.4D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.146844   3 H  s                 9      0.988923   1 C  pz        
-    39     -0.988061   9 H  s                35      0.931360   7 H  s         
-    33     -0.913472   6 C  pz               24     -0.852270   5 H  s         
-    15      0.341272   2 C  s                30     -0.292337   6 C  s         
-    37      0.267344   8 H  s                 5      0.255292   1 C  pz        
+    20      1.146952   3 H  s                 9      0.989076   1 C  pz        
+    39     -0.987879   9 H  s                35      0.931216   7 H  s         
+    33     -0.913294   6 C  pz               24     -0.852445   5 H  s         
+    15      0.341315   2 C  s                30     -0.292329   6 C  s         
+    37      0.267272   8 H  s                 5      0.255338   1 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.354700D-01
+ Vector   25  Occ=0.000000D+00  E= 2.354708D-01
               MO Center= -9.3D-02,  2.4D-01,  1.4D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.095790   4 H  s                37     -0.978996   8 H  s         
-    32      0.863757   6 C  py                8     -0.857683   1 C  py        
-    50     -0.853121  11 H  s                52      0.669172  12 H  s         
-    46     -0.629199  10 C  px               30      0.626011   6 C  s         
-    24     -0.613676   5 H  s                35      0.591315   7 H  s         
+    22      1.095812   4 H  s                37     -0.978902   8 H  s         
+    32      0.863760   6 C  py                8     -0.857694   1 C  py        
+    50     -0.853204  11 H  s                52      0.669149  12 H  s         
+    30      0.626151   6 C  s                46     -0.629209  10 C  px        
+    24     -0.613634   5 H  s                35      0.591258   7 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.568754D-01
+ Vector   26  Occ=0.000000D+00  E= 2.568684D-01
               MO Center= -7.8D-02, -3.6D-01, -4.7D-03, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.872973   2 C  s                 6     -1.092043   1 C  s         
-    30     -1.094835   6 C  s                31      1.086755   6 C  px        
-     7     -0.985049   1 C  px               45     -0.741717  10 C  s         
-    17     -0.700976   2 C  py                8     -0.570743   1 C  py        
-    47      0.371705  10 C  py               39      0.367699   9 H  s         
+    15      2.872842   2 C  s                 6     -1.091999   1 C  s         
+    30     -1.094769   6 C  s                31      1.086770   6 C  px        
+     7     -0.985013   1 C  px               45     -0.741775  10 C  s         
+    17     -0.701006   2 C  py                8     -0.570769   1 C  py        
+    47      0.371610  10 C  py               39      0.367717   9 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.447692D-01
-              MO Center=  1.2D-01,  2.0D-01, -4.6D-03, r^2= 4.9D+00
+ Vector   27  Occ=0.000000D+00  E= 3.447659D-01
+              MO Center=  1.2D-01,  2.1D-01, -4.6D-03, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.367996   2 C  px               46     -1.498318  10 C  px        
-    30     -1.253485   6 C  s                52      1.158364  12 H  s         
-     6      1.136827   1 C  s                50     -1.104342  11 H  s         
-     7      0.968071   1 C  px               31      0.966403   6 C  px        
-    32     -0.954048   6 C  py                8      0.909023   1 C  py        
+    16      2.367918   2 C  px               46     -1.498418  10 C  px        
+    30     -1.253369   6 C  s                52      1.158468  12 H  s         
+     6      1.136815   1 C  s                50     -1.104448  11 H  s         
+     7      0.968074   1 C  px               31      0.966328   6 C  px        
+    32     -0.953983   6 C  py                8      0.909004   1 C  py        
 
- Vector   28  Occ=0.000000D+00  E= 4.336775D-01
+ Vector   28  Occ=0.000000D+00  E= 4.336811D-01
               MO Center=  7.2D-02,  1.2D+00, -4.5D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.105953   2 C  py               45     -2.936265  10 C  s         
-    47      2.862446  10 C  py               15      2.338546   2 C  s         
-    31     -0.903463   6 C  px                7      0.845784   1 C  px        
-    37      0.649756   8 H  s                22      0.597988   4 H  s         
-     6      0.459534   1 C  s                 8     -0.437832   1 C  py        
+    17      3.105931   2 C  py               45     -2.936309  10 C  s         
+    47      2.862465  10 C  py               15      2.338652   2 C  s         
+    31     -0.903418   6 C  px                7      0.845759   1 C  px        
+    37      0.649735   8 H  s                22      0.597975   4 H  s         
+     6      0.459520   1 C  s                 8     -0.437827   1 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.499638D-01
+ Vector   29  Occ=0.000000D+00  E= 6.499598D-01
               MO Center= -2.4D-02, -6.0D-01,  3.3D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.632123   6 C  px                8      0.509878   1 C  py        
-     7     -0.478795   1 C  px               27     -0.469263   6 C  px        
-     3      0.429647   1 C  px               21     -0.361677   4 H  s         
-    36     -0.355740   8 H  s                15      0.333421   2 C  s         
-    43      0.326520  10 C  py                4     -0.312844   1 C  py        
+    31      0.632184   6 C  px                8      0.509837   1 C  py        
+     7     -0.478825   1 C  px               27     -0.469287   6 C  px        
+     3      0.429679   1 C  px               21     -0.361665   4 H  s         
+    36     -0.355746   8 H  s                15      0.333463   2 C  s         
+    43      0.326478  10 C  py                4     -0.312814   1 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.888663D-01
+              MO Center= -6.2D-01, -1.2D-01,  2.5D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.779674   1 C  px                8      0.712640   1 C  py        
+    46     -0.681458  10 C  px               32     -0.580828   6 C  py        
+    17      0.519520   2 C  py                3     -0.507476   1 C  px        
+     4     -0.480443   1 C  py               16      0.425040   2 C  px        
+     6      0.367234   1 C  s                42      0.352522  10 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.081242D-01
+              MO Center=  2.3D-01,  2.5D-01, -4.4D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.606083   6 C  px               44     -0.568744  10 C  pz        
+    48      0.562428  10 C  pz                9      0.552916   1 C  pz        
+    17     -0.520610   2 C  py               14     -0.465922   2 C  pz        
+    33      0.450093   6 C  pz               32     -0.391437   6 C  py        
+    27     -0.305411   6 C  px                5     -0.300438   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.192522D-01
+              MO Center=  3.2D-01, -9.1D-02,  5.9D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.894022   2 C  py               31     -0.744715   6 C  px        
+     7      0.736747   1 C  px               15     -0.549254   2 C  s         
+    32      0.489479   6 C  py               28     -0.478298   6 C  py        
+    27      0.471009   6 C  px               45     -0.439214  10 C  s         
+    43      0.408574  10 C  py                3     -0.399680   1 C  px        
+
+ Vector   33  Occ=0.000000D+00  E= 7.673920D-01
+              MO Center=  1.1D-01, -4.3D-01,  6.9D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.133499   6 C  pz                9     -0.896444   1 C  pz        
+    29     -0.646871   6 C  pz                5      0.532749   1 C  pz        
+    17     -0.357635   2 C  py               38      0.346377   9 H  s         
+    19     -0.335367   3 H  s                23      0.306966   5 H  s         
+    30     -0.267583   6 C  s                48      0.261938  10 C  pz        
+
+ Vector   34  Occ=0.000000D+00  E= 8.169817D-01
+              MO Center=  1.3D-01,  4.8D-01,  6.2D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.826781   2 C  py               48      0.792674  10 C  pz        
+    44     -0.754398  10 C  pz               45     -0.668367  10 C  s         
+     8     -0.502499   1 C  py               33     -0.483960   6 C  pz        
+    18     -0.409826   2 C  pz               14      0.393571   2 C  pz        
+    32     -0.369443   6 C  py               30      0.359153   6 C  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.419781D-01
+              MO Center=  3.1D-01,  1.8D-01,  8.1D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.020662   2 C  px                7      0.678813   1 C  px        
+    12     -0.667056   2 C  px               45     -0.602198  10 C  s         
+    32     -0.573826   6 C  py               17      0.498174   2 C  py        
+    31      0.459550   6 C  px                6      0.420209   1 C  s         
+    36     -0.410168   8 H  s                49      0.408247  11 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.541758D-01
+              MO Center=  1.2D-01,  1.1D+00,  3.5D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51     -0.658783  12 H  s                16      0.644213   2 C  px        
+    47      0.591007  10 C  py                7      0.468179   1 C  px        
+    43     -0.462544  10 C  py               49     -0.461833  11 H  s         
+    13     -0.429960   2 C  py               45      0.419469  10 C  s         
+     8      0.400766   1 C  py               12     -0.399687   2 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.770999D-01
+              MO Center= -4.3D-01,  7.4D-02,  1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.501130   2 C  py               18      0.901497   2 C  pz        
+     8     -0.809330   1 C  py               45     -0.775891  10 C  s         
+    31     -0.748387   6 C  px                9     -0.721779   1 C  pz        
+    30      0.701118   6 C  s                14     -0.531574   2 C  pz        
+     6      0.477998   1 C  s                20     -0.459475   3 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.323444D-01
+              MO Center= -3.5D-02, -3.0D-01, -2.3D-03, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.398554   6 C  pz                9      1.265491   1 C  pz        
+    17      1.205034   2 C  py               18     -1.164121   2 C  pz        
+    45     -0.888322  10 C  s                24     -0.707534   5 H  s         
+    35     -0.708392   7 H  s                 8     -0.688062   1 C  py        
+    29     -0.583545   6 C  pz                5     -0.540925   1 C  pz        
+
+ Vector   39  Occ=0.000000D+00  E= 9.782641D-01
+              MO Center= -2.6D-01, -7.8D-01, -6.1D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.224838   2 C  py               45     -0.813059  10 C  s         
+     8     -0.700022   1 C  py               20     -0.613569   3 H  s         
+    19      0.541084   3 H  s                 7      0.467239   1 C  px        
+    38      0.468997   9 H  s                13     -0.463595   2 C  py        
+    23      0.465782   5 H  s                34      0.449118   7 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.925237D-01
+              MO Center=  3.6D-01, -7.6D-02, -3.7D-02, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.432816   2 C  px               32     -1.292632   6 C  py        
+     8      1.126035   1 C  py               37      0.933888   8 H  s         
+    46     -0.821639  10 C  px                6      0.798737   1 C  s         
+    31     -0.755419   6 C  px               52      0.694522  12 H  s         
+    22     -0.667776   4 H  s                30     -0.659893   6 C  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042044D+00
+              MO Center= -2.6D-01, -7.2D-01, -7.0D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.843675   3 H  s                18      0.710705   2 C  pz        
+    19     -0.641973   3 H  s                46      0.624305  10 C  px        
+    52     -0.527546  12 H  s                23      0.519798   5 H  s         
+    39      0.514003   9 H  s                35     -0.508870   7 H  s         
+    34      0.483344   7 H  s                24     -0.477230   5 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.057453D+00
+              MO Center= -5.4D-02,  7.6D-01,  8.1D-02, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.728917  10 C  px               52     -1.239208  12 H  s         
+    50      1.220324  11 H  s                42     -0.860993  10 C  px        
+    24      0.774863   5 H  s                 8      0.647272   1 C  py        
+    32     -0.630637   6 C  py               37      0.548215   8 H  s         
+    35     -0.523921   7 H  s                31     -0.398623   6 C  px        
+
+ Vector   43  Occ=0.000000D+00  E= 1.085196D+00
+              MO Center=  1.6D-01, -4.8D-01, -3.5D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.868891   9 H  s                20     -0.699133   3 H  s         
+    36      0.698796   8 H  s                16      0.656696   2 C  px        
+    38     -0.592346   9 H  s                21     -0.589390   4 H  s         
+    37     -0.533598   8 H  s                19      0.523382   3 H  s         
+    33      0.507673   6 C  pz                6      0.434155   1 C  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.087415D+00
+              MO Center= -1.7D-01, -8.2D-01,  2.1D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.793223   5 H  s                46     -0.767880  10 C  px        
+    39      0.754360   9 H  s                35     -0.741918   7 H  s         
+    34      0.634386   7 H  s                23     -0.629373   5 H  s         
+    21      0.561308   4 H  s                20     -0.524431   3 H  s         
+     9     -0.493815   1 C  pz               38     -0.457195   9 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.117220D+00
+              MO Center= -3.6D-01, -2.4D-02,  9.0D-02, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.111725   4 H  s                21     -0.767761   4 H  s         
+    36     -0.655463   8 H  s                45      0.622094  10 C  s         
+    50     -0.595707  11 H  s                37      0.569310   8 H  s         
+     7      0.566244   1 C  px                6     -0.552080   1 C  s         
+    17     -0.552471   2 C  py               47      0.540415  10 C  py        
+
+ Vector   46  Occ=0.000000D+00  E= 1.145004D+00
+              MO Center=  6.8D-01, -2.5D-01, -7.0D-02, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.374318   2 C  py               31     -1.272411   6 C  px        
+    47      1.038707  10 C  py               37      1.009601   8 H  s         
+    52     -0.633074  12 H  s                35      0.585363   7 H  s         
+     6      0.575339   1 C  s                45     -0.519577  10 C  s         
+    38     -0.509584   9 H  s                39      0.496284   9 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.165821D+00
+              MO Center= -2.1D-01, -7.5D-02,  6.1D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.941094   2 C  py               45     -1.529670  10 C  s         
+    47      1.438455  10 C  py                7      1.025964   1 C  px        
+    30      0.909267   6 C  s                13     -0.723656   2 C  py        
+    50     -0.656170  11 H  s                15      0.605380   2 C  s         
+    52     -0.552389  12 H  s                23     -0.542313   5 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.431335D+00
+              MO Center=  1.4D-02,  5.2D-01, -3.0D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      2.355516  10 C  s                41     -1.268992  10 C  s         
+    17     -0.982450   2 C  py               11     -0.927549   2 C  s         
+    15      0.879752   2 C  s                52     -0.634826  12 H  s         
+    50     -0.607415  11 H  s                 2     -0.554773   1 C  s         
+    30      0.529905   6 C  s                26     -0.514031   6 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.514505D+00
+              MO Center= -1.1D-02,  7.6D-01, -7.1D-04, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      4.040676   2 C  px               46     -2.865127  10 C  px        
+    30     -1.638855   6 C  s                 6      1.332105   1 C  s         
+    50     -0.822390  11 H  s                12     -0.800014   2 C  px        
+     8      0.771760   1 C  py               32     -0.740001   6 C  py        
+    51      0.691057  12 H  s                52      0.680762  12 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.756242D+00
+              MO Center=  5.6D-02,  3.6D-01, -4.0D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      3.563779  10 C  s                 6     -2.256112   1 C  s         
+    17     -1.866162   2 C  py               30     -1.770369   6 C  s         
+    15     -1.558492   2 C  s                41     -1.270646  10 C  s         
+    47     -1.184345  10 C  py                2      1.015170   1 C  s         
+    26      0.974555   6 C  s                11      0.653077   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.898343D+00
+              MO Center=  1.9D-01,  2.0D-02,  4.2D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.147159   2 C  s                30     -2.998405   6 C  s         
+    45     -2.484881  10 C  s                 6     -2.076369   1 C  s         
+    11     -1.656775   2 C  s                26      1.063007   6 C  s         
+    47      0.788186  10 C  py                2      0.721869   1 C  s         
+    32     -0.712101   6 C  py               41      0.530801  10 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.046967D+00
+              MO Center= -1.6D-01, -7.0D-01,  5.7D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.328150   1 C  s                30     -3.773457   6 C  s         
+    16      2.858042   2 C  px                2     -1.568172   1 C  s         
+    26      1.424698   6 C  s                46     -0.998725  10 C  px        
+     7      0.812790   1 C  px               31      0.707050   6 C  px        
+    32     -0.534292   6 C  py               15     -0.501627   2 C  s         
 
 
  center of mass
  --------------
- x =   0.01140359 y =   0.03056714 z =   0.02666962
+ x =   0.01140685 y =   0.03057417 z =   0.02666772
 
  moments of inertia (a.u.)
  ------------------
-         197.424484163837          -4.524858995719          16.473994382190
-          -4.524858995719         213.476673907632           5.976371554122
-          16.473994382190           5.976371554122         383.868014130205
+         197.425481515321          -4.524689080484          16.473292700515
+          -4.524689080484         213.475505813677           5.975728719843
+          16.473292700515           5.975728719843         383.867983679611
 
      Multipole analysis of the density
      ---------------------------------
@@ -50793,19 +82813,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.026839     -0.135860     -0.135860      0.244880
-     1   0 1 0     -0.191387      0.088621      0.088621     -0.368628
-     1   0 0 1     -0.027073     -0.345173     -0.345173      0.663273
+     1   1 0 0     -0.026847     -0.135905     -0.135905      0.244964
+     1   0 1 0     -0.191135      0.088657      0.088657     -0.368449
+     1   0 0 1     -0.027106     -0.345165     -0.345165      0.663224
 
-     2   2 0 0    -18.906393    -74.950758    -74.950758    130.995123
-     2   1 1 0      0.185466     -1.462547     -1.462547      3.110561
-     2   1 0 1     -0.081147      5.180402      5.180402    -10.441951
-     2   0 2 0    -19.450683    -68.822238    -68.822238    118.193792
-     2   0 1 1     -0.156593      1.800042      1.800042     -3.756678
-     2   0 0 2    -20.688441    -16.733917    -16.733917     12.779392
+     2   2 0 0    -18.906290    -74.950308    -74.950308    130.994326
+     2   1 1 0      0.185464     -1.462518     -1.462518      3.110501
+     2   1 0 1     -0.081140      5.180178      5.180178    -10.441497
+     2   0 2 0    -19.450128    -68.822175    -68.822175    118.194222
+     2   0 1 1     -0.156690      1.799830      1.799830     -3.756351
+     2   0 0 2    -20.688336    -16.733872    -16.733872     12.779408
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -50826,28 +82907,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.430953  -1.247506   0.263578    0.001314  -0.001694  -0.002214
-   2 C       0.013821   0.230943   0.116989    0.001682  -0.003494  -0.002891
-   3 H      -2.765213  -2.337306  -1.478577   -0.002402  -0.001764  -0.000735
-   4 H      -4.024673   0.028308   0.540186    0.003367  -0.000349  -0.000705
-   5 H      -2.373452  -2.608209   1.823758    0.000490   0.000093  -0.001413
-   6 C       2.341833  -1.359674  -0.146967    0.001122  -0.002260   0.003567
-   7 H       2.493392  -2.750793   1.397531    0.001871   0.004057   0.011586
-   8 H       4.077404  -0.237477  -0.167709    0.001035  -0.001674   0.000634
-   9 H       2.012629  -2.110684  -2.051975   -0.014791   0.019648  -0.003301
-  10 C       0.141236   2.726509  -0.094729    0.001712  -0.004528  -0.007302
-  11 H      -1.524568   3.886192   0.075651    0.003684  -0.005324   0.003398
-  12 H       1.953747   3.659710  -0.308817    0.000916  -0.002710  -0.000623
+   1 C      -2.430943  -1.247503   0.263567    0.001314  -0.001692  -0.002212
+   2 C       0.013823   0.230964   0.116967    0.001685  -0.003491  -0.002892
+   3 H      -2.765209  -2.337319  -1.478589   -0.002402  -0.001765  -0.000737
+   4 H      -4.024660   0.028307   0.540180    0.003366  -0.000349  -0.000705
+   5 H      -2.373430  -2.608204   1.823761    0.000489   0.000093  -0.001413
+   6 C       2.341832  -1.359680  -0.146962    0.001124  -0.002260   0.003569
+   7 H       2.493375  -2.750780   1.397560    0.001872   0.004056   0.011585
+   8 H       4.077393  -0.237482  -0.167716    0.001033  -0.001674   0.000634
+   9 H       2.012607  -2.110689  -2.051974   -0.014790   0.019648  -0.003303
+  10 C       0.141240   2.726526  -0.094711    0.001713  -0.004527  -0.007301
+  11 H      -1.524570   3.886175   0.075641    0.003684  -0.005326   0.003397
+  12 H       1.953743   3.659698  -0.308806    0.000914  -0.002712  -0.000624
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     2
- neb: final energy  -156.36603383657163     
+ neb: final energy  -156.36603312669786     
  neb: running bead                     3
 
                                  NWChem DFT Module
@@ -50857,6 +82938,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -50873,9 +82964,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -50904,7 +82995,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -50916,316 +83007,576 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    347.2
-   Time prior to 1st pass:    347.2
+   Time after variat. SCF:     60.7
+   Time prior to 1st pass:     60.7
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215554
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.938D+05 #integrals = 8.832D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1149533
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3394436252 -2.77D+02  5.01D-04  4.30D-04   347.9
- d= 0,ls=0.0,diis     2   -156.3395299243 -8.63D-05  1.62D-04  2.84D-05   348.3
- d= 0,ls=0.0,diis     3   -156.3395306422 -7.18D-07  7.23D-05  2.69D-05   348.6
- d= 0,ls=0.0,diis     4   -156.3395340098 -3.37D-06  9.90D-06  1.86D-07   348.9
- d= 0,ls=0.0,diis     5   -156.3395340201 -1.03D-08  5.57D-06  1.23D-07   349.2
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3395340361 -1.60D-08  1.20D-06  3.63D-09   349.5
- d= 0,ls=0.0,diis     7   -156.3395340366 -5.46D-10  2.44D-07  3.93D-11   349.8
+ d= 0,ls=0.0,diis     1   -156.3394419838 -2.77D+02  5.01D-04  4.29D-04    60.8
+ d= 0,ls=0.0,diis     2   -156.3395282160 -8.62D-05  1.60D-04  2.83D-05    60.8
+ d= 0,ls=0.0,diis     3   -156.3395289603 -7.44D-07  7.14D-05  2.66D-05    60.8
+ d= 0,ls=0.0,diis     4   -156.3395322979 -3.34D-06  8.05D-06  1.24D-07    60.9
+ d= 0,ls=0.0,diis     5   -156.3395323083 -1.04D-08  4.35D-06  6.42D-08    60.9
 
 
-         Total DFT energy =     -156.339534036638
-      One electron energy =     -447.371913824463
-           Coulomb energy =      194.959053185142
-    Exchange-Corr. energy =      -24.604104767263
- Nuclear repulsion energy =      120.677431369946
+         Total DFT energy =     -156.339532308300
+      One electron energy =     -447.371699980991
+           Coulomb energy =      194.958839025126
+    Exchange-Corr. energy =      -24.604103540757
+ Nuclear repulsion energy =      120.677432188322
 
- Numeric. integr. density =       31.999974210803
+ Numeric. integr. density =       31.999974213364
 
-     Total iterative time =      2.6s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009282D+01
+ Vector    1  Occ=2.000000D+00  E=-1.012651D+01
+              MO Center=  8.6D-03,  1.1D-01,  1.1D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985264   2 C  s                11      0.111023   2 C  s         
+    15     -0.098175   2 C  s                 1     -0.033978   1 C  s         
+    45      0.033537  10 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011559D+01
+              MO Center= -1.9D-01, -7.0D-01,  7.8D-02, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.745414   1 C  s                25     -0.646312   6 C  s         
+     2      0.086827   1 C  s                 6     -0.078443   1 C  s         
+    26     -0.075389   6 C  s                30      0.066379   6 C  s         
+    16     -0.026775   2 C  px        
+
+ Vector    3  Occ=2.000000D+00  E=-1.011504D+01
+              MO Center=  1.6D-01, -7.0D-01,  5.1D-02, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.744711   6 C  s                 1      0.645045   1 C  s         
+    26      0.083153   6 C  s                 2      0.071660   1 C  s         
+    30     -0.063748   6 C  s                 6     -0.054224   1 C  s         
+    10      0.037905   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009281D+01
               MO Center=  9.2D-02,  1.4D+00, -1.3D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985353  10 C  s         
+    40      0.985353  10 C  s                41      0.106909  10 C  s         
+    45     -0.082287  10 C  s                15      0.025699   2 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.167111D-01
-              MO Center=  1.1D-01,  7.6D-04, -7.9D-03, r^2= 1.7D+00
+ Vector    5  Occ=2.000000D+00  E=-8.167144D-01
+              MO Center=  1.1D-01,  7.2D-04, -7.9D-03, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.348502   2 C  s                30      0.254460   6 C  s         
-     6      0.206750   1 C  s                45      0.178031  10 C  s         
+    15      0.348505   2 C  s                30      0.254464   6 C  s         
+     6      0.206754   1 C  s                45      0.178018  10 C  s         
     11      0.167649   2 C  s                10     -0.163983   2 C  s         
+    25     -0.107710   6 C  s                41      0.108102  10 C  s         
+    26      0.105581   6 C  s                40     -0.097550  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.943214D-01
+ Vector    6  Occ=2.000000D+00  E=-6.943246D-01
               MO Center= -5.4D-01, -5.5D-01,  8.7D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.548508   1 C  s                30     -0.334692   6 C  s         
-     1     -0.178888   1 C  s                 2      0.169019   1 C  s         
+     6      0.548504   1 C  s                30     -0.334711   6 C  s         
+     1     -0.178886   1 C  s                 2      0.169017   1 C  s         
+    12     -0.147357   2 C  px               25      0.109453   6 C  s         
+    21      0.107949   4 H  s                23      0.101965   5 H  s         
+    26     -0.102318   6 C  s                19      0.101106   3 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.762035D-01
+ Vector    7  Occ=2.000000D+00  E=-6.762031D-01
               MO Center=  3.6D-01,  4.1D-01, -3.7D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.415585  10 C  s                30      0.391996   6 C  s         
-    13     -0.200356   2 C  py               41     -0.171755  10 C  s         
-    40      0.164644  10 C  s         
+    45     -0.415584  10 C  s                30      0.391973   6 C  s         
+    13     -0.200362   2 C  py               41     -0.171758  10 C  s         
+    40      0.164647  10 C  s                25     -0.128437   6 C  s         
+    26      0.123463   6 C  s                 6      0.122447   1 C  s         
+    49     -0.102912  11 H  s                51     -0.088821  12 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.164228D-01
+ Vector    8  Occ=2.000000D+00  E=-5.164218D-01
               MO Center=  1.7D-01,  2.7D-01,  2.5D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.475369   2 C  s                45     -0.269117  10 C  s         
-    30     -0.232917   6 C  s                43     -0.193101  10 C  py        
-     6     -0.187007   1 C  s                27     -0.162033   6 C  px        
-     3      0.150880   1 C  px        
+    15      0.475369   2 C  s                45     -0.269113  10 C  s         
+    30     -0.232924   6 C  s                43     -0.193083  10 C  py        
+     6     -0.187011   1 C  s                27     -0.162040   6 C  px        
+     3      0.150887   1 C  px               10     -0.128531   2 C  s         
+    11      0.127765   2 C  s                51     -0.123168  12 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.609084D-01
+ Vector    9  Occ=2.000000D+00  E=-4.609107D-01
               MO Center=  3.2D-01, -2.7D-01,  4.1D-03, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.210815   6 C  pz               42     -0.175102  10 C  px        
-    34      0.161714   7 H  s                33      0.159055   6 C  pz        
+    29      0.210839   6 C  pz               42     -0.175067  10 C  px        
+    34      0.161718   7 H  s                33      0.159071   6 C  pz        
+    12     -0.141024   2 C  px                4      0.133684   1 C  py        
+    35      0.122263   7 H  s                19     -0.116576   3 H  s         
+    28     -0.116708   6 C  py               38     -0.117026   9 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.451154D-01
+ Vector   10  Occ=2.000000D+00  E=-4.451155D-01
               MO Center=  5.0D-03,  2.6D-01,  4.1D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.236119  10 C  py               13      0.228356   2 C  py        
-     3     -0.187484   1 C  px               27      0.183273   6 C  px        
-    17      0.167221   2 C  py               45     -0.165319  10 C  s         
+    43     -0.236120  10 C  py               13      0.228349   2 C  py        
+     3     -0.187481   1 C  px               27      0.183263   6 C  px        
+    17      0.167221   2 C  py               45     -0.165342  10 C  s         
+    36      0.140887   8 H  s                21      0.138177   4 H  s         
+    47     -0.128474  10 C  py               49     -0.128871  11 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.378095D-01
+ Vector   11  Occ=2.000000D+00  E=-4.378114D-01
               MO Center= -6.2D-02,  1.6D-02, -3.2D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.215773  10 C  px               29      0.179973   6 C  pz        
-     5      0.161565   1 C  pz        
+    42      0.215788  10 C  px               29      0.179945   6 C  pz        
+     5      0.161551   1 C  pz               23      0.144985   5 H  s         
+    38     -0.144626   9 H  s                46      0.143456  10 C  px        
+     4     -0.136493   1 C  py               39     -0.136582   9 H  s         
+    12      0.134420   2 C  px               49     -0.129666  11 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.931212D-01
+ Vector   12  Occ=2.000000D+00  E=-3.931251D-01
               MO Center= -6.5D-01, -7.9D-01, -6.7D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.313253   1 C  pz                9      0.250083   1 C  pz        
-    19     -0.217135   3 H  s                20     -0.202429   3 H  s         
-    29     -0.191890   6 C  pz               33     -0.163132   6 C  pz        
+     5      0.313256   1 C  pz                9      0.250086   1 C  pz        
+    19     -0.217136   3 H  s                20     -0.202429   3 H  s         
+    29     -0.191888   6 C  pz               33     -0.163131   6 C  pz        
+    38      0.121701   9 H  s                34     -0.118923   7 H  s         
+    23      0.113889   5 H  s                35     -0.100662   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.724987D-01
+ Vector   13  Occ=2.000000D+00  E=-3.724992D-01
               MO Center= -5.5D-01,  1.7D-02,  1.6D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.284370   1 C  py                8      0.224798   1 C  py        
-    42      0.203057  10 C  px               21      0.172145   4 H  s         
-    23     -0.171871   5 H  s                24     -0.169979   5 H  s         
-    51      0.159145  12 H  s                52      0.158666  12 H  s         
-    22      0.156580   4 H  s         
+     4      0.284360   1 C  py                8      0.224792   1 C  py        
+    42      0.203062  10 C  px               21      0.172145   4 H  s         
+    23     -0.171867   5 H  s                24     -0.169975   5 H  s         
+    51      0.159148  12 H  s                52      0.158667  12 H  s         
+    22      0.156579   4 H  s                13     -0.148213   2 C  py        
 
- Vector   14  Occ=2.000000D+00  E=-3.511376D-01
+ Vector   14  Occ=2.000000D+00  E=-3.511394D-01
               MO Center=  5.4D-01, -3.8D-01,  8.5D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.231806   1 C  px               37      0.218259   8 H  s         
-    28      0.206753   6 C  py               36      0.201020   8 H  s         
-    27      0.187772   6 C  px               13     -0.177883   2 C  py        
-     7      0.176817   1 C  px               32      0.170234   6 C  py        
-    12     -0.158689   2 C  px               31      0.153864   6 C  px        
+     3      0.231809   1 C  px               37      0.218255   8 H  s         
+    28      0.206746   6 C  py               36      0.201018   8 H  s         
+    27      0.187775   6 C  px               13     -0.177886   2 C  py        
+     7      0.176817   1 C  px               32      0.170231   6 C  py        
+    12     -0.158696   2 C  px               31      0.153867   6 C  px        
 
- Vector   15  Occ=2.000000D+00  E=-3.249860D-01
+ Vector   15  Occ=2.000000D+00  E=-3.249865D-01
               MO Center=  3.0D-01,  6.2D-02, -1.7D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.254726   2 C  px               28      0.248469   6 C  py        
-    32      0.197287   6 C  py               16      0.190975   2 C  px        
-    50      0.171282  11 H  s                27     -0.164890   6 C  px        
-     3     -0.150237   1 C  px        
+    12      0.254719   2 C  px               28      0.248476   6 C  py        
+    32      0.197295   6 C  py               16      0.190968   2 C  px        
+    50      0.171285  11 H  s                27     -0.164883   6 C  px        
+     3     -0.150227   1 C  px               42     -0.149797  10 C  px        
+    49      0.149288  11 H  s                39     -0.139342   9 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.330259D-01
+ Vector   16  Occ=2.000000D+00  E=-2.330247D-01
               MO Center=  9.6D-02,  6.1D-01, -9.1D-02, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.372952  10 C  pz               44      0.344294  10 C  pz        
-    18      0.313189   2 C  pz               14      0.293091   2 C  pz        
-    39      0.151033   9 H  s         
+    48      0.372947  10 C  pz               44      0.344289  10 C  pz        
+    18      0.313200   2 C  pz               14      0.293099   2 C  pz        
+    39      0.151035   9 H  s                29     -0.124217   6 C  pz        
+    20      0.123087   3 H  s                33     -0.109714   6 C  pz        
+    38      0.102666   9 H  s                24     -0.101475   5 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.707090D-02
+ Vector   17  Occ=0.000000D+00  E= 3.707226D-02
               MO Center= -4.2D-02,  5.1D-01, -7.2D-02, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.649675   2 C  pz               48     -0.620740  10 C  pz        
-    20      0.423856   3 H  s                14      0.376233   2 C  pz        
-    39      0.326143   9 H  s                44     -0.320499  10 C  pz        
-     6     -0.167052   1 C  s                 9      0.152098   1 C  pz        
+    18      0.649673   2 C  pz               48     -0.620750  10 C  pz        
+    20      0.423859   3 H  s                14      0.376232   2 C  pz        
+    39      0.326138   9 H  s                44     -0.320502  10 C  pz        
+     6     -0.167041   1 C  s                 9      0.152106   1 C  pz        
+    24     -0.147155   5 H  s                45      0.132136  10 C  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.060905D-01
+ Vector   18  Occ=0.000000D+00  E= 1.060867D-01
               MO Center=  4.3D-01, -7.7D-01, -1.4D-01, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.266409   6 C  s                 6      0.946463   1 C  s         
-    39     -0.918982   9 H  s                35     -0.748686   7 H  s         
-    24     -0.627512   5 H  s                20     -0.531048   3 H  s         
-    45      0.464218  10 C  s                37     -0.395064   8 H  s         
-    52     -0.387812  12 H  s                32     -0.383816   6 C  py        
+    30      1.266416   6 C  s                 6      0.946402   1 C  s         
+    39     -0.919083   9 H  s                35     -0.748667   7 H  s         
+    24     -0.627496   5 H  s                20     -0.531047   3 H  s         
+    45      0.464149  10 C  s                37     -0.394991   8 H  s         
+    52     -0.387733  12 H  s                32     -0.383845   6 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.446059D-01
+ Vector   19  Occ=0.000000D+00  E= 1.446047D-01
               MO Center=  3.1D-01,  9.1D-02,  2.7D-03, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.963099   4 H  s                37      0.935343   8 H  s         
-     6     -0.800125   1 C  s                52      0.666719  12 H  s         
-    32     -0.605113   6 C  py               39     -0.600748   9 H  s         
-    45     -0.551619  10 C  s                31     -0.505686   6 C  px        
-    47     -0.484629  10 C  py               35     -0.478539   7 H  s         
+    22      0.963178   4 H  s                37      0.935354   8 H  s         
+     6     -0.800291   1 C  s                52      0.666696  12 H  s         
+    32     -0.605058   6 C  py               39     -0.600725   9 H  s         
+    45     -0.551633  10 C  s                31     -0.505699   6 C  px        
+    47     -0.484643  10 C  py               35     -0.478416   7 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.694608D-01
+ Vector   20  Occ=0.000000D+00  E= 1.694627D-01
               MO Center= -1.7D-01,  6.7D-01,  7.4D-02, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.021337  11 H  s                52     -0.878771  12 H  s         
-    22      0.852660   4 H  s                46      0.829913  10 C  px        
-     7      0.729089   1 C  px               37     -0.542871   8 H  s         
-    35      0.457895   7 H  s                31      0.444475   6 C  px        
-    33     -0.345049   6 C  pz               16      0.290010   2 C  px        
+    50      1.021271  11 H  s                52     -0.878772  12 H  s         
+    22      0.852664   4 H  s                46      0.829886  10 C  px        
+     7      0.729110   1 C  px               37     -0.542967   8 H  s         
+    35      0.457958   7 H  s                31      0.444507   6 C  px        
+    33     -0.345074   6 C  pz               16      0.290023   2 C  px        
 
- Vector   21  Occ=0.000000D+00  E= 1.768692D-01
+ Vector   21  Occ=0.000000D+00  E= 1.768650D-01
               MO Center= -2.0D-01, -1.1D+00,  1.8D-01, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.411079   5 H  s                 6     -1.238645   1 C  s         
-    30      1.002724   6 C  s                39     -0.988183   9 H  s         
-    33     -0.651218   6 C  pz               37     -0.638464   8 H  s         
-     8      0.627194   1 C  py                9     -0.414572   1 C  pz        
-    20      0.379574   3 H  s                32      0.283022   6 C  py        
+    24      1.411109   5 H  s                 6     -1.238575   1 C  s         
+    30      1.002571   6 C  s                39     -0.988164   9 H  s         
+    33     -0.651263   6 C  pz               37     -0.638371   8 H  s         
+     8      0.627238   1 C  py                9     -0.414592   1 C  pz        
+    20      0.379550   3 H  s                32      0.283046   6 C  py        
 
- Vector   22  Occ=0.000000D+00  E= 1.822178D-01
+ Vector   22  Occ=0.000000D+00  E= 1.822167D-01
               MO Center= -2.1D-01, -5.5D-01, -1.4D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.375548   1 C  s                20     -1.153113   3 H  s         
-    35      1.038954   7 H  s                33     -0.714246   6 C  pz        
-    45     -0.704860  10 C  s                52      0.595741  12 H  s         
-    22     -0.563349   4 H  s                 9     -0.542287   1 C  pz        
-    30     -0.543261   6 C  s                50      0.425717  11 H  s         
+     6      1.375547   1 C  s                20     -1.153182   3 H  s         
+    35      1.038999   7 H  s                33     -0.714236   6 C  pz        
+    45     -0.704695  10 C  s                52      0.595650  12 H  s         
+    22     -0.563265   4 H  s                 9     -0.542341   1 C  pz        
+    30     -0.543424   6 C  s                50      0.425622  11 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.019173D-01
+ Vector   23  Occ=0.000000D+00  E= 2.019208D-01
               MO Center=  5.8D-01,  7.2D-01,  9.7D-02, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.647781  10 C  s                30     -1.239082   6 C  s         
-    50     -1.016922  11 H  s                52     -0.962178  12 H  s         
-    37      0.925443   8 H  s                35      0.659313   7 H  s         
-    33     -0.494647   6 C  pz               17     -0.457242   2 C  py        
-     6     -0.424798   1 C  s                24      0.368030   5 H  s         
+    45      1.647879  10 C  s                30     -1.239161   6 C  s         
+    50     -1.016973  11 H  s                52     -0.962259  12 H  s         
+    37      0.925465   8 H  s                35      0.659223   7 H  s         
+    33     -0.494540   6 C  pz               17     -0.457283   2 C  py        
+     6     -0.424840   1 C  s                24      0.367915   5 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.106396D-01
+ Vector   24  Occ=0.000000D+00  E= 2.106377D-01
               MO Center= -6.0D-01, -9.5D-01, -1.3D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.288209   3 H  s                 9      1.107262   1 C  pz        
-    24     -0.794620   5 H  s                35      0.749118   7 H  s         
-    39     -0.735726   9 H  s                33     -0.665551   6 C  pz        
-    22     -0.647775   4 H  s                30     -0.509463   6 C  s         
-    15      0.504193   2 C  s                37      0.362645   8 H  s         
+    20      1.288162   3 H  s                 9      1.107265   1 C  pz        
+    24     -0.794689   5 H  s                35      0.749179   7 H  s         
+    39     -0.735692   9 H  s                33     -0.665552   6 C  pz        
+    22     -0.647762   4 H  s                30     -0.509498   6 C  s         
+    15      0.504207   2 C  s                37      0.362589   8 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.360866D-01
+ Vector   25  Occ=0.000000D+00  E= 2.360878D-01
               MO Center= -2.0D-01,  2.3D-01,  2.0D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.059705   4 H  s                50     -0.970521  11 H  s         
-     8     -0.849752   1 C  py               37     -0.836114   8 H  s         
-    32      0.831639   6 C  py               24     -0.735003   5 H  s         
-    30      0.706840   6 C  s                35      0.698499   7 H  s         
-    46     -0.644622  10 C  px               52      0.611190  12 H  s         
+    22      1.059701   4 H  s                50     -0.970565  11 H  s         
+     8     -0.849751   1 C  py               37     -0.836114   8 H  s         
+    32      0.831656   6 C  py               24     -0.734937   5 H  s         
+    30      0.706897   6 C  s                35      0.698474   7 H  s         
+    46     -0.644634  10 C  px               52      0.611193  12 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.605991D-01
+ Vector   26  Occ=0.000000D+00  E= 2.605949D-01
               MO Center= -1.8D-01, -3.7D-01,  3.8D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.871927   2 C  s                 6     -1.160221   1 C  s         
-    31      1.094552   6 C  px               30     -1.025651   6 C  s         
-     7     -0.999508   1 C  px               17     -0.722807   2 C  py        
-    45     -0.714985  10 C  s                 8     -0.652886   1 C  py        
-    37     -0.368990   8 H  s                47      0.364800  10 C  py        
+    15      2.871868   2 C  s                 6     -1.160200   1 C  s         
+    31      1.094548   6 C  px               30     -1.025601   6 C  s         
+     7     -0.999498   1 C  px               17     -0.722804   2 C  py        
+    45     -0.715017  10 C  s                 8     -0.652892   1 C  py        
+    37     -0.369019   8 H  s                47      0.364753  10 C  py        
 
- Vector   27  Occ=0.000000D+00  E= 3.417402D-01
+ Vector   27  Occ=0.000000D+00  E= 3.417399D-01
               MO Center=  2.1D-01,  2.2D-01, -3.3D-02, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.335729   2 C  px               46     -1.485213  10 C  px        
-    30     -1.354835   6 C  s                52      1.195700  12 H  s         
-     6      1.115286   1 C  s                50     -1.076076  11 H  s         
-    31      1.028893   6 C  px                7      0.915128   1 C  px        
-    32     -0.901685   6 C  py                8      0.874309   1 C  py        
+    16      2.335691   2 C  px               46     -1.485257  10 C  px        
+    30     -1.354794   6 C  s                52      1.195754  12 H  s         
+     6      1.115265   1 C  s                50     -1.076128  11 H  s         
+    31      1.028885   6 C  px                7      0.915114   1 C  px        
+    32     -0.901664   6 C  py                8      0.874289   1 C  py        
 
- Vector   28  Occ=0.000000D+00  E= 4.229009D-01
+ Vector   28  Occ=0.000000D+00  E= 4.229041D-01
               MO Center=  9.7D-02,  1.1D+00, -1.1D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.052584   2 C  py               45     -2.974222  10 C  s         
-    47      2.762328  10 C  py               15      2.348737   2 C  s         
-    31     -0.859451   6 C  px                7      0.826318   1 C  px        
-    37      0.623146   8 H  s                22      0.526871   4 H  s         
-    48     -0.516822  10 C  pz                6      0.487150   1 C  s         
+    17      3.052567   2 C  py               45     -2.974201  10 C  s         
+    47      2.762328  10 C  py               15      2.348735   2 C  s         
+    31     -0.859448   6 C  px                7      0.826314   1 C  px        
+    37      0.623159   8 H  s                22      0.526871   4 H  s         
+    48     -0.516774  10 C  pz                6      0.487153   1 C  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.501921D-01
+ Vector   29  Occ=0.000000D+00  E= 6.501897D-01
               MO Center= -3.8D-02, -6.5D-01,  6.3D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.692841   6 C  px                8      0.582038   1 C  py        
-    27     -0.479410   6 C  px                7     -0.438047   1 C  px        
-     3      0.423944   1 C  px               15      0.361034   2 C  s         
-    21     -0.359074   4 H  s                36     -0.338869   8 H  s         
-     4     -0.320900   1 C  py               43      0.308162  10 C  py        
+    31      0.692866   6 C  px                8      0.582026   1 C  py        
+    27     -0.479415   6 C  px                7     -0.438089   1 C  px        
+     3      0.423970   1 C  px               15      0.361056   2 C  s         
+    21     -0.359069   4 H  s                36     -0.338871   8 H  s         
+     4     -0.320884   1 C  py               43      0.308137  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.811425D-01
+              MO Center= -7.4D-01, -1.6D-01,  9.9D-03, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.825159   1 C  px               17      0.722368   2 C  py        
+     8      0.625576   1 C  py               46     -0.579543  10 C  px        
+     3     -0.532716   1 C  px               32     -0.464801   6 C  py        
+    15     -0.459302   2 C  s                 4     -0.453346   1 C  py        
+     6      0.434490   1 C  s                 9     -0.369717   1 C  pz        
+
+ Vector   31  Occ=0.000000D+00  E= 7.244586D-01
+              MO Center=  1.3D-01,  8.7D-02,  1.5D-03, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.651640   6 C  px                9      0.629060   1 C  pz        
+    48      0.529644  10 C  pz               44     -0.507898  10 C  pz        
+    17     -0.484217   2 C  py               32     -0.463913   6 C  py        
+    14     -0.436982   2 C  pz                5     -0.362360   1 C  pz        
+    28      0.355020   6 C  py               27     -0.319134   6 C  px        
+
+ Vector   32  Occ=0.000000D+00  E= 7.253744D-01
+              MO Center=  3.6D-01, -9.3D-02,  6.3D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.890339   2 C  py               31     -0.708904   6 C  px        
+     7      0.679648   1 C  px               32      0.519382   6 C  py        
+    15     -0.513113   2 C  s                28     -0.511586   6 C  py        
+    27      0.440939   6 C  px               45     -0.435421  10 C  s         
+    44     -0.381310  10 C  pz                9      0.357797   1 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.668887D-01
+              MO Center=  5.4D-01, -1.8D-01, -7.2D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.185725   6 C  pz               17     -0.773947   2 C  py        
+    29     -0.668113   6 C  pz               48      0.535720  10 C  pz        
+    30     -0.507867   6 C  s                 9     -0.503028   1 C  pz        
+    38      0.444290   9 H  s                16      0.441252   2 C  px        
+    18     -0.428113   2 C  pz               46     -0.429217  10 C  px        
+
+ Vector   34  Occ=0.000000D+00  E= 7.995373D-01
+              MO Center= -3.1D-02,  2.1D-01,  6.1D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.121348   2 C  py               45     -0.832269  10 C  s         
+     8     -0.719683   1 C  py               44     -0.679401  10 C  pz        
+    48      0.551085  10 C  pz                9     -0.492421   1 C  pz        
+    30      0.437931   6 C  s                32     -0.389779   6 C  py        
+    46      0.373348  10 C  px               33     -0.364252   6 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.386493D-01
+              MO Center=  5.4D-01, -1.8D-02,  2.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.908502   2 C  px               12     -0.649264   2 C  px        
+    18      0.602822   2 C  pz                9     -0.598632   1 C  pz        
+    31      0.493608   6 C  px               48     -0.454981  10 C  pz        
+    36     -0.448779   8 H  s                14     -0.419447   2 C  pz        
+     7      0.409408   1 C  px               34     -0.378829   7 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.567625D-01
+              MO Center=  1.1D-02,  1.4D+00, -2.1D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      0.702916  11 H  s                51      0.641739  12 H  s         
+    47     -0.557624  10 C  py               13      0.532128   2 C  py        
+    17     -0.481534   2 C  py                9      0.399390   1 C  pz        
+    43      0.384221  10 C  py               45     -0.366187  10 C  s         
+    18     -0.342759   2 C  pz               16      0.336500   2 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.688437D-01
+              MO Center= -4.6D-01, -1.2D-01,  2.0D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.908954   2 C  px               18     -0.851321   2 C  pz        
+     7      0.711130   1 C  px                8      0.588249   1 C  py        
+    14      0.575081   2 C  pz               31      0.569149   6 C  px        
+     9      0.506092   1 C  pz               12     -0.460935   2 C  px        
+    39     -0.368102   9 H  s                30     -0.363061   6 C  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.305197D-01
+              MO Center= -3.0D-02, -4.0D-01,  8.4D-03, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.443481   2 C  py               33      1.376279   6 C  pz        
+     9      1.124258   1 C  pz               45     -1.057453  10 C  s         
+    18     -0.933854   2 C  pz                8     -0.905871   1 C  py        
+    35     -0.754851   7 H  s                24     -0.747554   5 H  s         
+    29     -0.614459   6 C  pz               39      0.613176   9 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.832381D-01
+              MO Center= -2.1D-01, -2.9D-01,  5.8D-03, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.272555   2 C  px                8      1.248849   1 C  py        
+    32     -0.943403   6 C  py               20      0.737082   3 H  s         
+    30     -0.726507   6 C  s                37      0.712699   8 H  s         
+    22     -0.684991   4 H  s                52      0.654644  12 H  s         
+    46     -0.599906  10 C  px                6      0.579123   1 C  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.881949D-01
+              MO Center=  4.8D-01, -4.7D-01, -2.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.052280   2 C  py               32     -0.958538   6 C  py        
+    16      0.882517   2 C  px               37      0.847189   8 H  s         
+    46     -0.790292  10 C  px               45     -0.778799  10 C  s         
+    35     -0.769034   7 H  s                 6      0.735624   1 C  s         
+    31     -0.640973   6 C  px               38      0.602596   9 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.031575D+00
+              MO Center= -6.6D-02, -6.7D-01,  2.7D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.678709   2 C  pz               20      0.663910   3 H  s         
+    39      0.587737   9 H  s                34      0.584446   7 H  s         
+    35     -0.562335   7 H  s                22     -0.556142   4 H  s         
+    19     -0.497821   3 H  s                 8      0.478806   1 C  py        
+    23      0.474848   5 H  s                46      0.458760  10 C  px        
+
+ Vector   42  Occ=0.000000D+00  E= 1.058700D+00
+              MO Center= -1.5D-01,  4.0D-01,  9.9D-02, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.556398  10 C  px               52     -1.139696  12 H  s         
+    50      1.123510  11 H  s                24      0.936554   5 H  s         
+    42     -0.781639  10 C  px               35     -0.683957   7 H  s         
+     8      0.612855   1 C  py               32     -0.593072   6 C  py        
+    37      0.513835   8 H  s                23     -0.454801   5 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.082393D+00
+              MO Center=  1.8D-01, -3.6D-01, -4.5D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -0.955559   9 H  s                20      0.878282   3 H  s         
+    36     -0.660075   8 H  s                19     -0.625009   3 H  s         
+    38      0.587414   9 H  s                16     -0.570277   2 C  px        
+    33     -0.557696   6 C  pz                6     -0.548654   1 C  s         
+    37      0.534373   8 H  s                50      0.476370  11 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.089569D+00
+              MO Center= -7.7D-01, -3.9D-01,  2.8D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      0.955183  10 C  px               21     -0.812485   4 H  s         
+    23      0.653409   5 H  s                24     -0.644651   5 H  s         
+    22      0.640018   4 H  s                52     -0.611095  12 H  s         
+    42     -0.506366  10 C  px               31     -0.488939   6 C  px        
+    34     -0.433509   7 H  s                 8      0.423676   1 C  py        
+
+ Vector   45  Occ=0.000000D+00  E= 1.123459D+00
+              MO Center= -6.0D-01, -6.7D-01,  3.1D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.188272   2 C  py               22     -1.145116   4 H  s         
+    31     -0.917870   6 C  px               45     -0.849100  10 C  s         
+     6      0.770818   1 C  s                 7     -0.721319   1 C  px        
+    34     -0.707605   7 H  s                21      0.669028   4 H  s         
+    35      0.630646   7 H  s                 3      0.610962   1 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.145838D+00
+              MO Center=  5.5D-01,  7.2D-01, -5.7D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.768634   2 C  py               47      1.591185  10 C  py        
+    50     -1.010260  11 H  s                31     -0.908767   6 C  px        
+    52     -0.867518  12 H  s                37      0.850321   8 H  s         
+    43     -0.650876  10 C  py               36     -0.553902   8 H  s         
+    45     -0.540994  10 C  s                49      0.518737  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.174135D+00
+              MO Center=  4.3D-01, -4.7D-01, -7.0D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.402324   2 C  py               45     -1.543934  10 C  s         
+     7      0.910088   1 C  px               30      0.797639   6 C  s         
+    47      0.780877  10 C  py               16      0.749431   2 C  px        
+    15      0.714093   2 C  s                37     -0.644616   8 H  s         
+    13     -0.597239   2 C  py               36      0.581501   8 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.449631D+00
+              MO Center= -3.3D-02,  5.3D-01, -7.7D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      2.445421  10 C  s                41     -1.284885  10 C  s         
+    17     -1.024277   2 C  py               11     -0.901537   2 C  s         
+    15      0.793633   2 C  s                52     -0.709021  12 H  s         
+    30      0.658443   6 C  s                16     -0.626635   2 C  px        
+     2     -0.610208   1 C  s                50     -0.540033  11 H  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.492180D+00
+              MO Center=  1.2D-02,  8.2D-01, -3.8D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      3.824689   2 C  px               46     -2.802692  10 C  px        
+    30     -1.903989   6 C  s                 6      1.416046   1 C  s         
+    50     -0.905029  11 H  s                12     -0.747659   2 C  px        
+    51      0.718988  12 H  s                49     -0.666290  11 H  s         
+     8      0.658338   1 C  py               45      0.582856  10 C  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.772456D+00
+              MO Center=  2.6D-02,  1.5D-01, -3.6D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45     -2.944945  10 C  s                 6      2.814876   1 C  s         
+    30      1.899787   6 C  s                17      1.617664   2 C  py        
+     2     -1.197903   1 C  s                41      1.111286  10 C  s         
+    26     -1.072585   6 C  s                47      1.063804  10 C  py        
+    16      0.693654   2 C  px               15      0.648519   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.849354D+00
+              MO Center=  4.7D-01,  6.5D-02,  9.7D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.997367   2 C  s                30     -3.362202   6 C  s         
+    45     -2.836478  10 C  s                11     -1.631473   2 C  s         
+    26      1.202737   6 C  s                16      1.025925   2 C  px        
+    47      0.857103  10 C  py               32     -0.814618   6 C  py        
+    41      0.662395  10 C  s                17      0.576306   2 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.049505D+00
+              MO Center= -3.5D-01, -6.1D-01,  6.1D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.389488   1 C  s                30     -2.760188   6 C  s         
+    16      2.214915   2 C  px               15     -1.981026   2 C  s         
+     2     -1.605562   1 C  s                26      1.216118   6 C  s         
+    45      0.889887  10 C  s                 7      0.822226   1 C  px        
+    11      0.740866   2 C  s                46     -0.597247  10 C  px        
 
 
  center of mass
  --------------
- x =   0.02345903 y =   0.00555557 z =   0.03746018
+ x =   0.02346055 y =   0.00555674 z =   0.03745644
 
  moments of inertia (a.u.)
  ------------------
-         194.408219504753          -8.656243461305          14.153555131925
-          -8.656243461305         212.266623194802          15.699160859453
-          14.153555131925          15.699160859453         376.648364409266
+         194.408723351713          -8.656503549414          14.152642271688
+          -8.656503549414         212.266183142807          15.698710068259
+          14.152642271688          15.698710068259         376.648931955133
 
      Multipole analysis of the density
      ---------------------------------
@@ -51234,19 +83585,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.054400     -0.303354     -0.303354      0.552308
-     1   0 1 0     -0.189048      0.408702      0.408702     -1.006451
-     1   0 0 1     -0.018661     -0.478553     -0.478553      0.938445
+     1   1 0 0     -0.054387     -0.303367     -0.303367      0.552346
+     1   0 1 0     -0.188937      0.408742      0.408742     -1.006422
+     1   0 0 1     -0.018642     -0.478496     -0.478496      0.938349
 
-     2   2 0 0    -19.014494    -73.984306    -73.984306    128.954119
-     2   1 1 0      0.376922     -2.876098     -2.876098      6.129118
-     2   1 0 1      0.105652      4.438012      4.438012     -8.770373
-     2   0 2 0    -19.861886    -67.354484    -67.354484    114.847082
-     2   0 1 1     -0.427065      4.780689      4.780689     -9.988443
-     2   0 0 2    -20.590511    -17.203274    -17.203274     13.816037
+     2   2 0 0    -19.014366    -73.984129    -73.984129    128.953892
+     2   1 1 0      0.376922     -2.876191     -2.876191      6.129304
+     2   1 0 1      0.105720      4.437769      4.437769     -8.769817
+     2   0 2 0    -19.861649    -67.354502    -67.354502    114.847354
+     2   0 1 1     -0.427194      4.780512      4.780512     -9.988217
+     2   0 0 2    -20.590508    -17.203224    -17.203224     13.815941
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -51267,28 +83679,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.406438  -1.300123   0.298225    0.002554  -0.003672  -0.004414
-   2 C       0.017903   0.211496   0.201860    0.005112  -0.009145  -0.011015
-   3 H      -2.791409  -2.284036  -1.499798   -0.004020  -0.002915  -0.001248
-   4 H      -3.974340  -0.030038   0.677315    0.006928  -0.000453  -0.001314
-   5 H      -2.324393  -2.755331   1.765894    0.000492  -0.000321  -0.002241
-   6 C       2.342502  -1.356460  -0.054086    0.003662  -0.005727   0.010586
-   7 H       2.447006  -2.829722   1.451213    0.003897   0.005076   0.027261
-   8 H       4.092492  -0.255021   0.064556    0.003342  -0.001951   0.002642
-   9 H       1.784942  -1.575310  -2.108094   -0.034740   0.041428  -0.012025
-  10 C       0.173454   2.667794  -0.252093    0.003209  -0.008633  -0.015107
-  11 H      -1.460563   3.849044  -0.073143    0.007457  -0.009429   0.007656
-  12 H       2.014047   3.537720  -0.502930    0.002109  -0.004259  -0.000781
+   1 C      -2.406437  -1.300126   0.298209    0.002553  -0.003672  -0.004415
+   2 C       0.017902   0.211497   0.201833    0.005111  -0.009149  -0.011017
+   3 H      -2.791413  -2.284051  -1.499806   -0.004019  -0.002914  -0.001247
+   4 H      -3.974332  -0.030038   0.677309    0.006928  -0.000453  -0.001313
+   5 H      -2.324376  -2.755323   1.765895    0.000492  -0.000321  -0.002240
+   6 C       2.342504  -1.356464  -0.054077    0.003663  -0.005728   0.010585
+   7 H       2.446996  -2.829701   1.451246    0.003897   0.005077   0.027261
+   8 H       4.092484  -0.255020   0.064546    0.003341  -0.001951   0.002642
+   9 H       1.784925  -1.575314  -2.108087   -0.034740   0.041429  -0.012023
+  10 C       0.173460   2.667806  -0.252079    0.003209  -0.008628  -0.015106
+  11 H      -1.460563   3.849034  -0.073154    0.007457  -0.009430   0.007656
+  12 H       2.014052   3.537712  -0.502916    0.002109  -0.004260  -0.000782
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     3
- neb: final energy  -156.33953403663801     
+ neb: final energy  -156.33953230829968     
  neb: running bead                     4
 
                                  NWChem DFT Module
@@ -51298,6 +83710,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -51314,9 +83736,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -51345,7 +83767,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -51357,315 +83779,571 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    350.4
-   Time prior to 1st pass:    350.4
+   Time after variat. SCF:     61.2
+   Time prior to 1st pass:     61.2
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215554
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.950D+05 #integrals = 8.864D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1149533
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2765318544 -2.77D+02  5.94D-04  5.64D-04   351.4
- d= 0,ls=0.0,diis     2   -156.2766539672 -1.22D-04  1.81D-04  2.60D-05   351.7
- d= 0,ls=0.0,diis     3   -156.2766541171 -1.50D-07  8.94D-05  3.05D-05   352.0
- d= 0,ls=0.0,diis     4   -156.2766580496 -3.93D-06  1.72D-05  5.81D-07   352.3
- d= 0,ls=0.0,diis     5   -156.2766581233 -7.37D-08  7.23D-06  1.24D-07   352.5
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2766581390 -1.57D-08  2.33D-06  1.63D-08   352.8
- d= 0,ls=0.0,diis     7   -156.2766581413 -2.31D-09  6.78D-07  3.03D-10   353.1
+ d= 0,ls=0.0,diis     1   -156.2765280931 -2.77D+02  5.93D-04  5.64D-04    61.2
+ d= 0,ls=0.0,diis     2   -156.2766501602 -1.22D-04  1.78D-04  2.58D-05    61.3
+ d= 0,ls=0.0,diis     3   -156.2766503935 -2.33D-07  8.73D-05  2.98D-05    61.3
+ d= 0,ls=0.0,diis     4   -156.2766542139 -3.82D-06  1.64D-05  4.85D-07    61.3
+ d= 0,ls=0.0,diis     5   -156.2766542833 -6.95D-08  5.92D-06  6.23D-08    61.4
 
 
-         Total DFT energy =     -156.276658141309
-      One electron energy =     -447.309539651226
-           Coulomb energy =      194.877329724701
-    Exchange-Corr. energy =      -24.555075952935
- Nuclear repulsion energy =      120.710627738150
+         Total DFT energy =     -156.276654283317
+      One electron energy =     -447.309565078867
+           Coulomb energy =      194.877204159564
+    Exchange-Corr. energy =      -24.555070730438
+ Nuclear repulsion energy =      120.710777366423
 
- Numeric. integr. density =       32.000031244417
+ Numeric. integr. density =       32.000031245962
 
-     Total iterative time =      2.7s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.008677D+01
+ Vector    1  Occ=2.000000D+00  E=-1.013765D+01
+              MO Center=  2.6D-02,  8.3D-02,  9.4D-02, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985806   2 C  s                11      0.112660   2 C  s         
+    15     -0.101542   2 C  s                45      0.032600  10 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.012986D+01
+              MO Center=  1.3D+00, -7.3D-01,  5.4D-02, r^2= 3.3D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985578   6 C  s                26      0.110420   6 C  s         
+    30     -0.083908   6 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011927D+01
+              MO Center= -1.3D+00, -7.1D-01,  1.6D-01, r^2= 3.3D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.985803   1 C  s                 2      0.112474   1 C  s         
+     6     -0.094452   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.008674D+01
               MO Center=  1.1D-01,  1.4D+00, -2.2D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985479  10 C  s         
+    40      0.985479  10 C  s                41      0.107176  10 C  s         
+    45     -0.082602  10 C  s                15      0.025150   2 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.281769D-01
-              MO Center=  1.5D-01, -2.9D-02, -3.1D-02, r^2= 1.6D+00
+ Vector    5  Occ=2.000000D+00  E=-8.281862D-01
+              MO Center=  1.5D-01, -3.0D-02, -3.1D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.391305   2 C  s                30      0.231418   6 C  s         
-     6      0.188736   1 C  s                10     -0.168420   2 C  s         
-    11      0.165158   2 C  s                45      0.154614  10 C  s         
+    15      0.391314   2 C  s                30      0.231423   6 C  s         
+     6      0.188741   1 C  s                10     -0.168421   2 C  s         
+    11      0.165159   2 C  s                45      0.154588  10 C  s         
+    25     -0.105867   6 C  s                26      0.104711   6 C  s         
+    41      0.102381  10 C  s                40     -0.093054  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.981821D-01
+ Vector    6  Occ=2.000000D+00  E=-6.981903D-01
               MO Center= -6.7D-01, -5.2D-01,  1.1D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.564095   1 C  s                30     -0.267262   6 C  s         
-     1     -0.184730   1 C  s                 2      0.174869   1 C  s         
+     6      0.564094   1 C  s                30     -0.267295   6 C  s         
+     1     -0.184728   1 C  s                 2      0.174868   1 C  s         
+    12     -0.149631   2 C  px               45     -0.120252  10 C  s         
+    21      0.110576   4 H  s                19      0.105413   3 H  s         
+    23      0.105797   5 H  s                25      0.090589   6 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.706265D-01
+ Vector    7  Occ=2.000000D+00  E=-6.706263D-01
               MO Center=  4.3D-01,  4.0D-01, -1.7D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.414410  10 C  s                30      0.403605   6 C  s         
-    13     -0.201979   2 C  py               41     -0.168488  10 C  s         
-    40      0.162851  10 C  s         
+    45     -0.414406  10 C  s                30      0.403576   6 C  s         
+    13     -0.201994   2 C  py               41     -0.168493  10 C  s         
+    40      0.162856  10 C  s                25     -0.134795   6 C  s         
+    26      0.131467   6 C  s                49     -0.105790  11 H  s         
+    34      0.087342   7 H  s                51     -0.086076  12 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.227106D-01
-              MO Center=  4.0D-01,  5.2D-02,  6.7D-02, r^2= 3.6D+00
+ Vector    8  Occ=2.000000D+00  E=-5.227124D-01
+              MO Center=  4.0D-01,  5.1D-02,  6.7D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468339   2 C  s                30     -0.284701   6 C  s         
-    45     -0.268760  10 C  s                 6     -0.179063   1 C  s         
-    27     -0.175279   6 C  px               43     -0.161189  10 C  py        
+    15      0.468328   2 C  s                30     -0.284717   6 C  s         
+    45     -0.268752  10 C  s                 6     -0.179064   1 C  s         
+    27     -0.175289   6 C  px               43     -0.161154  10 C  py        
+     3      0.137335   1 C  px               36     -0.126604   8 H  s         
+    10     -0.114664   2 C  s                34     -0.108554   7 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.703272D-01
+ Vector    9  Occ=2.000000D+00  E=-4.703332D-01
               MO Center=  1.2D-01, -2.2D-01, -1.1D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.175235  10 C  px               29     -0.172920   6 C  pz        
-    12      0.163982   2 C  px        
+    42      0.175195  10 C  px               29     -0.172938   6 C  pz        
+    12      0.163977   2 C  px                4     -0.148879   1 C  py        
+    34     -0.142357   7 H  s                33     -0.134346   6 C  pz        
+    16      0.133122   2 C  px               28      0.130129   6 C  py        
+    19      0.122901   3 H  s                15     -0.120981   2 C  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.469093D-01
-              MO Center=  6.8D-03,  1.7D-01,  6.7D-02, r^2= 3.4D+00
+ Vector   10  Occ=2.000000D+00  E=-4.469104D-01
+              MO Center=  6.7D-03,  1.7D-01,  6.7D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.222415  10 C  py               13      0.217139   2 C  py        
-    27      0.190057   6 C  px               45     -0.190464  10 C  s         
-    17      0.172967   2 C  py                3     -0.169421   1 C  px        
+    43     -0.222409  10 C  py               13      0.217120   2 C  py        
+    27      0.190041   6 C  px               45     -0.190503  10 C  s         
+    17      0.172963   2 C  py                3     -0.169416   1 C  px        
+     4      0.145207   1 C  py               21      0.141102   4 H  s         
+    36      0.139784   8 H  s                31      0.122246   6 C  px        
 
- Vector   11  Occ=2.000000D+00  E=-4.289332D-01
+ Vector   11  Occ=2.000000D+00  E=-4.289381D-01
               MO Center= -4.3D-01, -8.0D-02,  3.9D-03, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.247528   1 C  pz                9      0.190872   1 C  pz        
-    42      0.185201  10 C  px               23      0.157656   5 H  s         
+     5      0.247529   1 C  pz                9      0.190876   1 C  pz        
+    42      0.185197  10 C  px               23      0.157664   5 H  s         
+    49     -0.137576  11 H  s                24      0.134532   5 H  s         
+    46      0.126561  10 C  px               14      0.121570   2 C  pz        
+    39     -0.121946   9 H  s                19     -0.117729   3 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.897919D-01
+ Vector   12  Occ=2.000000D+00  E=-3.897995D-01
               MO Center= -5.0D-01, -3.7D-01, -7.9D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.228598   1 C  pz                9      0.185765   1 C  pz        
-    19     -0.185474   3 H  s                29     -0.175330   6 C  pz        
-    20     -0.173595   3 H  s                43      0.172234  10 C  py        
-     4      0.162313   1 C  py               33     -0.155460   6 C  pz        
+     5      0.228601   1 C  pz                9      0.185765   1 C  pz        
+    19     -0.185476   3 H  s                29     -0.175330   6 C  pz        
+    20     -0.173594   3 H  s                43      0.172239  10 C  py        
+     4      0.162323   1 C  py               33     -0.155460   6 C  pz        
+    13     -0.146229   2 C  py               21      0.145868   4 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.733220D-01
+ Vector   13  Occ=2.000000D+00  E=-3.733226D-01
               MO Center= -2.9D-01,  4.1D-02,  1.4D-01, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.245918   1 C  py               42      0.227171  10 C  px        
-     8      0.196065   1 C  py               23     -0.175665   5 H  s         
-    24     -0.170339   5 H  s                51      0.164683  12 H  s         
-    46      0.160569  10 C  px               52      0.159369  12 H  s         
+     4      0.245893   1 C  py               42      0.227181  10 C  px        
+     8      0.196050   1 C  py               23     -0.175654   5 H  s         
+    24     -0.170328   5 H  s                51      0.164686  12 H  s         
+    46      0.160574  10 C  px               52      0.159369  12 H  s         
+    21      0.148545   4 H  s                22      0.132819   4 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.524730D-01
+ Vector   14  Occ=2.000000D+00  E=-3.524777D-01
               MO Center=  3.3D-01, -2.4D-01,  1.1D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.255499   1 C  px               37      0.204668   8 H  s         
-     7      0.199245   1 C  px               12     -0.196794   2 C  px        
-    27      0.197738   6 C  px               36      0.181190   8 H  s         
-    31      0.152822   6 C  px               28      0.150363   6 C  py        
+     3      0.255488   1 C  px               37      0.204662   8 H  s         
+     7      0.199235   1 C  px               12     -0.196781   2 C  px        
+    27      0.197730   6 C  px               36      0.181188   8 H  s         
+    31      0.152818   6 C  px               28      0.150373   6 C  py        
+    13     -0.147365   2 C  py               52      0.131702  12 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.251762D-01
+ Vector   15  Occ=2.000000D+00  E=-3.251777D-01
               MO Center=  3.3D-01, -1.4D-01, -3.7D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.245961   6 C  py               12      0.211845   2 C  px        
-    32      0.193137   6 C  py               39     -0.181587   9 H  s         
-    16      0.164935   2 C  px               14      0.163274   2 C  pz        
+    28      0.245971   6 C  py               12      0.211842   2 C  px        
+    32      0.193150   6 C  py               39     -0.181588   9 H  s         
+    16      0.164930   2 C  px               14      0.163276   2 C  pz        
+    35     -0.140513   7 H  s                18      0.139291   2 C  pz        
+    27     -0.138077   6 C  px               50      0.130639  11 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.068322D-01
+ Vector   16  Occ=2.000000D+00  E=-2.068306D-01
               MO Center=  3.3D-01,  4.7D-01, -2.1D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.385881  10 C  pz               44      0.338170  10 C  pz        
-    18      0.277738   2 C  pz               33     -0.232929   6 C  pz        
-    14      0.229057   2 C  pz               39      0.204557   9 H  s         
-    29     -0.192964   6 C  pz        
+    48      0.385870  10 C  pz               44      0.338161  10 C  pz        
+    18      0.277760   2 C  pz               33     -0.232934   6 C  pz        
+    14      0.229072   2 C  pz               39      0.204552   9 H  s         
+    29     -0.192966   6 C  pz               32     -0.131390   6 C  py        
+    28     -0.128487   6 C  py               30      0.120755   6 C  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.359484D-02
+ Vector   17  Occ=0.000000D+00  E= 3.359929D-02
               MO Center= -2.9D-02,  4.1D-01, -1.9D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.694886   2 C  pz               48     -0.573494  10 C  pz        
-    20      0.456279   3 H  s                39      0.436873   9 H  s         
-    14      0.381241   2 C  pz               44     -0.289429  10 C  pz        
-    45      0.190242  10 C  s                 6     -0.185855   1 C  s         
-     9      0.159858   1 C  pz        
+    18      0.694890   2 C  pz               48     -0.573547  10 C  pz        
+    20      0.456257   3 H  s                39      0.436678   9 H  s         
+    14      0.381241   2 C  pz               44     -0.289455  10 C  pz        
+    45      0.190265  10 C  s                 6     -0.185795   1 C  s         
+     9      0.159867   1 C  pz               37     -0.128003   8 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 5.094482D-02
+ Vector   18  Occ=0.000000D+00  E= 5.093506D-02
               MO Center=  8.6D-01, -7.1D-01, -5.4D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.065134   9 H  s                30     -0.950781   6 C  s         
-    35      0.493417   7 H  s                33      0.470375   6 C  pz        
-    32      0.318851   6 C  py                6     -0.316542   1 C  s         
-    24      0.246333   5 H  s                45     -0.233045  10 C  s         
-    20      0.224710   3 H  s                15     -0.222123   2 C  s         
+    39      1.065244   9 H  s                30     -0.950768   6 C  s         
+    35      0.493385   7 H  s                33      0.470367   6 C  pz        
+    32      0.318841   6 C  py                6     -0.316567   1 C  s         
+    24      0.246290   5 H  s                45     -0.232978  10 C  s         
+    20      0.224818   3 H  s                15     -0.222101   2 C  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.337935D-01
+ Vector   19  Occ=0.000000D+00  E= 1.337926D-01
               MO Center= -1.2D-01,  7.9D-02,  1.2D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.380279   1 C  s                22     -0.927598   4 H  s         
-    37     -0.844176   8 H  s                52     -0.717599  12 H  s         
-    24     -0.637566   5 H  s                45      0.630604  10 C  s         
-    31      0.512420   6 C  px               47      0.500519  10 C  py        
-    30      0.465671   6 C  s                50     -0.454975  11 H  s         
+     6      1.380387   1 C  s                22     -0.927643   4 H  s         
+    37     -0.844199   8 H  s                52     -0.717507  12 H  s         
+    24     -0.637646   5 H  s                45      0.630489  10 C  s         
+    31      0.512427   6 C  px               47      0.500475  10 C  py        
+    30      0.465686   6 C  s                50     -0.454900  11 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.614200D-01
+ Vector   20  Occ=0.000000D+00  E= 1.614152D-01
               MO Center=  5.1D-01, -8.8D-01,  4.1D-01, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.148271   7 H  s                24      0.923018   5 H  s         
-    37     -0.775926   8 H  s                33     -0.728115   6 C  pz        
-    32      0.707506   6 C  py                8      0.649923   1 C  py        
-    39     -0.532960   9 H  s                 9     -0.347990   1 C  pz        
-    22     -0.315802   4 H  s                50      0.310509  11 H  s         
+    35      1.148182   7 H  s                24      0.923326   5 H  s         
+    37     -0.775844   8 H  s                33     -0.728103   6 C  pz        
+    32      0.707506   6 C  py                8      0.650081   1 C  py        
+    39     -0.532996   9 H  s                 9     -0.348094   1 C  pz        
+    22     -0.316118   4 H  s                50      0.310139  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.686705D-01
+ Vector   21  Occ=0.000000D+00  E= 1.686697D-01
               MO Center= -6.5D-01,  3.5D-01,  1.9D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.007460   4 H  s                50      0.891849  11 H  s         
-    52     -0.834713  12 H  s                 7      0.800978   1 C  px        
-    24     -0.783666   5 H  s                46      0.747117  10 C  px        
-     8     -0.450987   1 C  py               31      0.349659   6 C  px        
-    16      0.299013   2 C  px               30     -0.245013   6 C  s         
+    22      1.007369   4 H  s                50      0.891906  11 H  s         
+    52     -0.834704  12 H  s                 7      0.801054   1 C  px        
+    24     -0.783413   5 H  s                46      0.747116  10 C  px        
+     8     -0.450790   1 C  py               31      0.349742   6 C  px        
+    16      0.299113   2 C  px               30     -0.245047   6 C  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.793072D-01
+ Vector   22  Occ=0.000000D+00  E= 1.793033D-01
               MO Center= -2.6D-01, -7.0D-01, -1.6D-02, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.702176   1 C  s                20     -1.142983   3 H  s         
-    30     -0.925465   6 C  s                35      0.829139   7 H  s         
-    24     -0.733543   5 H  s                37      0.607007   8 H  s         
-    45     -0.533531  10 C  s                52      0.507687  12 H  s         
-    33     -0.449624   6 C  pz               22     -0.435376   4 H  s         
+     6      1.702057   1 C  s                20     -1.143004   3 H  s         
+    30     -0.925555   6 C  s                35      0.829214   7 H  s         
+    24     -0.733377   5 H  s                37      0.607146   8 H  s         
+    45     -0.533376  10 C  s                52      0.507701  12 H  s         
+    33     -0.449687   6 C  pz               22     -0.435354   4 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.006451D-01
+ Vector   23  Occ=0.000000D+00  E= 2.006481D-01
               MO Center=  7.6D-01,  4.2D-01,  6.4D-02, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.524764   6 C  s                45     -1.396583  10 C  s         
-    37     -1.014153   8 H  s                50      0.926690  11 H  s         
-    52      0.882231  12 H  s                35     -0.766799   7 H  s         
-    15     -0.543254   2 C  s                20     -0.494779   3 H  s         
-    17      0.455965   2 C  py               33      0.438313   6 C  pz        
+    30      1.524760   6 C  s                45     -1.396119  10 C  s         
+    37     -1.014032   8 H  s                50      0.926397  11 H  s         
+    52      0.882058  12 H  s                35     -0.766837   7 H  s         
+    15     -0.543658   2 C  s                20     -0.495489   3 H  s         
+    17      0.455999   2 C  py               33      0.438357   6 C  pz        
 
- Vector   24  Occ=0.000000D+00  E= 2.086614D-01
-              MO Center= -1.0D+00, -3.7D-01, -1.3D-01, r^2= 4.7D+00
+ Vector   24  Occ=0.000000D+00  E= 2.086605D-01
+              MO Center= -1.0D+00, -3.6D-01, -1.3D-01, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.288491   3 H  s                 9      1.165561   1 C  pz        
-    45     -1.075283  10 C  s                22     -0.832346   4 H  s         
-    24     -0.805660   5 H  s                50      0.602657  11 H  s         
-    52      0.530787  12 H  s                15      0.445012   2 C  s         
-    18     -0.419232   2 C  pz               39     -0.362847   9 H  s         
+    20      1.288185   3 H  s                 9      1.165358   1 C  pz        
+    45     -1.076072  10 C  s                22     -0.832238   4 H  s         
+    24     -0.805629   5 H  s                50      0.603131  11 H  s         
+    52      0.531336  12 H  s                15      0.444712   2 C  s         
+    18     -0.419193   2 C  pz               39     -0.362813   9 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.400700D-01
+ Vector   25  Occ=0.000000D+00  E= 2.400698D-01
               MO Center= -9.9D-02,  2.8D-01,  2.0D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.063429  11 H  s                22     -0.931949   4 H  s         
-    32     -0.826894   6 C  py               37      0.817393   8 H  s         
-     8      0.793380   1 C  py               24      0.783249   5 H  s         
-    35     -0.736296   7 H  s                46      0.734134  10 C  px        
-    52     -0.699906  12 H  s                30     -0.595732   6 C  s         
+    50      1.063479  11 H  s                22     -0.931966   4 H  s         
+    32     -0.826884   6 C  py               37      0.817372   8 H  s         
+     8      0.793447   1 C  py               24      0.783142   5 H  s         
+    35     -0.736280   7 H  s                46      0.734123  10 C  px        
+    52     -0.699893  12 H  s                30     -0.595721   6 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.551596D-01
+ Vector   26  Occ=0.000000D+00  E= 2.551518D-01
               MO Center= -2.9D-01, -3.7D-01,  1.4D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.857104   2 C  s                 6     -1.238257   1 C  s         
-     7     -1.027394   1 C  px               31      1.015873   6 C  px        
-    30     -0.832193   6 C  s                45     -0.732998  10 C  s         
-    17     -0.688738   2 C  py                8     -0.677067   1 C  py        
-    50      0.392673  11 H  s                37     -0.379595   8 H  s         
+    15      2.857009   2 C  s                 6     -1.238159   1 C  s         
+     7     -1.027392   1 C  px               31      1.015880   6 C  px        
+    30     -0.832220   6 C  s                45     -0.733069  10 C  s         
+    17     -0.688764   2 C  py                8     -0.676984   1 C  py        
+    50      0.392856  11 H  s                37     -0.379556   8 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.453921D-01
+ Vector   27  Occ=0.000000D+00  E= 3.453908D-01
               MO Center=  3.4D-01,  1.7D-01, -2.5D-02, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.361254   2 C  px               30     -1.454595   6 C  s         
-    46     -1.432280  10 C  px               52      1.156027  12 H  s         
-    31      1.121087   6 C  px                6      1.041389   1 C  s         
-    50     -1.022063  11 H  s                32     -1.008741   6 C  py        
-     7      0.851311   1 C  px                8      0.838280   1 C  py        
+    16      2.361202   2 C  px               30     -1.454530   6 C  s         
+    46     -1.432382  10 C  px               52      1.156125  12 H  s         
+    31      1.121046   6 C  px                6      1.041371   1 C  s         
+    50     -1.022177  11 H  s                32     -1.008693   6 C  py        
+     7      0.851298   1 C  px                8      0.838265   1 C  py        
 
- Vector   28  Occ=0.000000D+00  E= 4.143613D-01
+ Vector   28  Occ=0.000000D+00  E= 4.143686D-01
               MO Center=  1.3D-01,  1.1D+00, -1.7D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.971779   2 C  py               45     -2.866356  10 C  s         
-    47      2.613315  10 C  py               15      2.157326   2 C  s         
-    31     -0.944014   6 C  px                7      0.783959   1 C  px        
-    37      0.658510   8 H  s                48     -0.635893  10 C  pz        
-    18     -0.627688   2 C  pz               22      0.481277   4 H  s         
+    17      2.971797   2 C  py               45     -2.866420  10 C  s         
+    47      2.613391  10 C  py               15      2.157470   2 C  s         
+    31     -0.943960   6 C  px                7      0.783963   1 C  px        
+    37      0.658500   8 H  s                48     -0.635825  10 C  pz        
+    18     -0.627630   2 C  pz               22      0.481283   4 H  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.485227D-01
+ Vector   29  Occ=0.000000D+00  E= 6.485188D-01
               MO Center= -9.2D-02, -6.0D-01,  8.2D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.631490   6 C  px                8      0.602964   1 C  py        
-    27     -0.479176   6 C  px                3      0.398583   1 C  px        
-     7     -0.396116   1 C  px               21     -0.364779   4 H  s         
-     4     -0.340582   1 C  py               43      0.341836  10 C  py        
-    23      0.308341   5 H  s                36     -0.306676   8 H  s         
+    31      0.631512   6 C  px                8      0.602943   1 C  py        
+    27     -0.479191   6 C  px                3      0.398640   1 C  px        
+     7     -0.396190   1 C  px               21     -0.364774   4 H  s         
+     4     -0.340556   1 C  py               43      0.341786  10 C  py        
+    23      0.308314   5 H  s                36     -0.306678   8 H  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.750494D-01
+              MO Center= -6.9D-01, -2.6D-01, -3.4D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.788742   1 C  px               46     -0.599000  10 C  px        
+    17      0.578292   2 C  py                8      0.575087   1 C  py        
+     3     -0.533946   1 C  px               32     -0.516611   6 C  py        
+     9     -0.479588   1 C  pz               15     -0.447009   2 C  s         
+     6      0.418473   1 C  s                 4     -0.416135   1 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.205804D-01
+              MO Center=  6.4D-02, -1.6D-01,  1.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.745751   2 C  py                7      0.721741   1 C  px        
+    31     -0.596439   6 C  px               15     -0.582280   2 C  s         
+     9      0.463563   1 C  pz               28     -0.449976   6 C  py        
+    32      0.422818   6 C  py               44     -0.400654  10 C  pz        
+     3     -0.393753   1 C  px               27      0.378325   6 C  px        
+
+ Vector   32  Occ=0.000000D+00  E= 7.371799D-01
+              MO Center=  2.3D-01, -3.5D-01,  7.1D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.718845   6 C  px                9      0.651822   1 C  pz        
+    32     -0.464954   6 C  py               14     -0.451844   2 C  pz        
+    17     -0.423507   2 C  py               28      0.408250   6 C  py        
+    27     -0.404677   6 C  px                5     -0.400305   1 C  pz        
+    39      0.386971   9 H  s                18      0.351301   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.879737D-01
+              MO Center=  4.0D-01,  7.2D-01, -4.7D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.974692  10 C  pz               18     -0.780032   2 C  pz        
+    44     -0.750255  10 C  pz               17     -0.602773   2 C  py        
+    38      0.498570   9 H  s                14      0.438309   2 C  pz        
+    39     -0.430713   9 H  s                46     -0.402745  10 C  px        
+    33      0.386714   6 C  pz               32     -0.327453   6 C  py        
+
+ Vector   34  Occ=0.000000D+00  E= 7.916790D-01
+              MO Center=  1.4D-01, -1.2D-02, -7.7D-03, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.170384   2 C  py                8     -0.762838   1 C  py        
+    45     -0.688519  10 C  s                 9     -0.639010   1 C  pz        
+    44     -0.536513  10 C  pz               46      0.475257  10 C  px        
+    30      0.395433   6 C  s                33     -0.387785   6 C  pz        
+     6      0.351492   1 C  s                 4      0.348392   1 C  py        
+
+ Vector   35  Occ=0.000000D+00  E= 8.079715D-01
+              MO Center=  8.1D-01, -2.3D-01,  2.3D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.152906   6 C  pz               39      0.816917   9 H  s         
+    29     -0.758240   6 C  pz                9     -0.544423   1 C  pz        
+    31      0.530812   6 C  px               45      0.486743  10 C  s         
+    17     -0.407590   2 C  py               34     -0.332934   7 H  s         
+    18      0.311644   2 C  pz               43     -0.293923  10 C  py        
+
+ Vector   36  Occ=0.000000D+00  E= 8.495794D-01
+              MO Center= -1.2D-01,  3.8D-01,  1.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.230906   2 C  px               31      0.745179   6 C  px        
+    12     -0.633456   2 C  px                7      0.612573   1 C  px        
+    49      0.543231  11 H  s                30     -0.439394   6 C  s         
+    17     -0.420373   2 C  py               47     -0.375744  10 C  py        
+    32     -0.365802   6 C  py               13      0.347209   2 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.649534D-01
+              MO Center=  3.4D-04,  5.1D-01,  1.4D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.815587   2 C  px                7      0.606051   1 C  px        
+    47      0.601705  10 C  py               51     -0.554183  12 H  s         
+     8      0.491111   1 C  py               13     -0.476495   2 C  py        
+    43     -0.431957  10 C  py               12     -0.420914   2 C  px        
+    18     -0.405480   2 C  pz               39     -0.400830   9 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.144211D-01
+              MO Center= -1.4D-01, -5.0D-01, -4.3D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.240030   2 C  py                9      1.102761   1 C  pz        
+    33      0.977463   6 C  pz                8     -0.939103   1 C  py        
+    18     -0.942239   2 C  pz               45     -0.942850  10 C  s         
+    16     -0.774226   2 C  px               24     -0.763744   5 H  s         
+    35     -0.697569   7 H  s                30      0.673110   6 C  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.720820D-01
+              MO Center=  8.3D-01, -1.5D-01, -1.5D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32     -1.226137   6 C  py               16      1.176668   2 C  px        
+    37      1.026728   8 H  s                17      0.969913   2 C  py        
+     6      0.901091   1 C  s                45     -0.832693  10 C  s         
+    46     -0.826884  10 C  px               52      0.667543  12 H  s         
+    35     -0.651544   7 H  s                39     -0.618118   9 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.888666D-01
+              MO Center= -6.2D-01, -4.8D-01, -1.9D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.330829   1 C  py               20      0.915812   3 H  s         
+    22     -0.855644   4 H  s                16      0.690529   2 C  px        
+    17     -0.690413   2 C  py               30     -0.664022   6 C  s         
+     4     -0.644216   1 C  py                9      0.582735   1 C  pz        
+    19     -0.555379   3 H  s                 7     -0.540829   1 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.015093D+00
+              MO Center=  3.4D-01, -5.2D-01,  3.3D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.994080   7 H  s                32      0.753918   6 C  py        
+    18     -0.747124   2 C  pz               34     -0.726091   7 H  s         
+    16     -0.592412   2 C  px                9      0.475730   1 C  pz        
+     6     -0.456701   1 C  s                50      0.451495  11 H  s         
+    37     -0.443928   8 H  s                46      0.420818  10 C  px        
+
+ Vector   42  Occ=0.000000D+00  E= 1.058351D+00
+              MO Center= -5.5D-01, -2.5D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.287925  10 C  px               24      1.121117   5 H  s         
+    50      0.942984  11 H  s                52     -0.820345  12 H  s         
+    20     -0.721123   3 H  s                35     -0.632661   7 H  s         
+    23     -0.626122   5 H  s                42     -0.616382  10 C  px        
+     8      0.531664   1 C  py               19      0.520997   3 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.072452D+00
+              MO Center= -2.3D-01,  4.1D-01, -3.5D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.117359  10 C  px               52     -1.093513  12 H  s         
+    20      0.906053   3 H  s                50      0.902768  11 H  s         
+    19     -0.630671   3 H  s                42     -0.628828  10 C  px        
+    39     -0.561127   9 H  s                51      0.489066  12 H  s         
+    37      0.445496   8 H  s                49     -0.408144  11 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.091238D+00
+              MO Center= -9.9D-01, -3.1D-01,  2.0D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      0.921031   4 H  s                46     -0.915413  10 C  px        
+    22     -0.740035   4 H  s                23     -0.580028   5 H  s         
+    32      0.541926   6 C  py               16     -0.481612   2 C  px        
+     8     -0.470006   1 C  py               52      0.459813  12 H  s         
+    42      0.448764  10 C  px               24      0.426157   5 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.125912D+00
+              MO Center= -2.2D-01, -8.6D-01,  3.1D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31     -1.256587   6 C  px               17      1.150040   2 C  py        
+    22     -0.955597   4 H  s                 7     -0.763057   1 C  px        
+    45     -0.712095  10 C  s                34     -0.706098   7 H  s         
+    37      0.706833   8 H  s                35      0.688871   7 H  s         
+     6      0.660803   1 C  s                16     -0.616948   2 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.138154D+00
+              MO Center=  6.1D-01,  5.5D-01, -1.7D-02, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.336218  10 C  py               17      0.950281   2 C  py        
+    50     -0.948336  11 H  s                37      0.847315   8 H  s         
+    52     -0.798026  12 H  s                36     -0.735370   8 H  s         
+    32      0.703690   6 C  py               43     -0.621362  10 C  py        
+    31     -0.602884   6 C  px               16     -0.596489   2 C  px        
+
+ Vector   47  Occ=0.000000D+00  E= 1.172296D+00
+              MO Center=  4.5D-01, -1.5D-01,  9.8D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.936951   2 C  py               45     -1.763052  10 C  s         
+    47      1.082122  10 C  py               15      0.906244   2 C  s         
+    16      0.881892   2 C  px                6      0.843851   1 C  s         
+     7      0.699848   1 C  px               13     -0.702354   2 C  py        
+    32     -0.646104   6 C  py               30      0.630846   6 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.470475D+00
+              MO Center= -1.2D-01,  4.5D-01, -1.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.513880   2 C  px               45     -1.766245  10 C  s         
+    46     -1.754463  10 C  px               30     -1.581562   6 C  s         
+    41      0.864843  10 C  s                52      0.830576  12 H  s         
+    17      0.755338   2 C  py               11      0.747209   2 C  s         
+    15     -0.641465   2 C  s                 2      0.633066   1 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.503837D+00
+              MO Center=  6.1D-04,  9.1D-01, -1.2D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.705825   2 C  px               45      2.346491  10 C  s         
+    46     -2.001446  10 C  px                6      1.517135   1 C  s         
+    30     -1.407876   6 C  s                41     -1.173400  10 C  s         
+    50     -1.046567  11 H  s                17     -1.027414   2 C  py        
+    51      0.547785  12 H  s                12     -0.523189   2 C  px        
+
+ Vector   50  Occ=0.000000D+00  E= 1.729370D+00
+              MO Center=  7.2D-01, -3.3D-01,  1.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.532692   6 C  s                 6      2.005128   1 C  s         
+    15     -1.900615   2 C  s                26     -1.681373   6 C  s         
+    17      1.044459   2 C  py               45     -1.011350  10 C  s         
+     2     -0.785606   1 C  s                32      0.728241   6 C  py        
+    37     -0.673452   8 H  s                41      0.547408  10 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.837552D+00
+              MO Center= -6.8D-02,  1.2D-01,  9.0D-03, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      3.436585   2 C  s                45     -3.369513  10 C  s         
+     6      2.613684   1 C  s                30     -2.280329   6 C  s         
+    16      1.962740   2 C  px               11     -1.230567   2 C  s         
+    17      1.223779   2 C  py               47      1.140552  10 C  py        
+     2     -1.122710   1 C  s                41      1.003528  10 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.081650D+00
+              MO Center= -3.6D-01, -3.8D-01, -4.6D-02, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      3.998075   1 C  s                15     -3.700985   2 C  s         
+    45      1.660939  10 C  s                 2     -1.445757   1 C  s         
+    11      1.359228   2 C  s                16      1.274612   2 C  px        
+    30     -1.146913   6 C  s                26      0.813869   6 C  s         
+     7      0.785594   1 C  px               47     -0.713946  10 C  py        
 
 
  center of mass
  --------------
- x =   0.04787660 y =  -0.03147948 z =   0.03148879
+ x =   0.04788032 y =  -0.03148220 z =   0.03147649
 
  moments of inertia (a.u.)
  ------------------
-         193.116150725472         -11.184261384280           8.971951718235
-         -11.184261384280         214.376825133885          26.424474355537
-           8.971951718235          26.424474355537         372.483435209983
+         193.116470209596         -11.184238801017           8.971357342068
+         -11.184238801017         214.375535053006          26.423305519263
+           8.971357342068          26.423305519263         372.483768954981
 
      Multipole analysis of the density
      ---------------------------------
@@ -51674,19 +84352,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.112342     -0.643663     -0.643663      1.174984
-     1   0 1 0     -0.216228      0.867329      0.867329     -1.950887
-     1   0 0 1      0.044245     -0.370961     -0.370961      0.786167
+     1   1 0 0     -0.112368     -0.643723     -0.643723      1.175079
+     1   0 1 0     -0.215976      0.867491      0.867491     -1.950957
+     1   0 0 1      0.044232     -0.370811     -0.370811      0.785854
 
-     2   2 0 0    -19.189229    -73.692855    -73.692855    128.196482
-     2   1 1 0      0.594808     -3.787929     -3.787929      8.170666
-     2   1 0 1      0.314083      2.902178      2.902178     -5.490273
-     2   0 2 0    -20.397791    -66.292577    -66.292577    112.187362
-     2   0 1 1     -0.659705      7.998311      7.998311    -16.656327
-     2   0 0 2    -20.647420    -18.105629    -18.105629     15.563838
+     2   2 0 0    -19.189138    -73.692574    -73.692574    128.196010
+     2   1 1 0      0.594893     -3.787918     -3.787918      8.170729
+     2   1 0 1      0.314203      2.902015      2.902015     -5.489827
+     2   0 2 0    -20.397277    -66.292481    -66.292481    112.187685
+     2   0 1 1     -0.659981      7.997902      7.997902    -16.655785
+     2   0 0 2    -20.647303    -18.105399    -18.105399     15.563494
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -51707,28 +84446,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.382014  -1.351902   0.306688    0.002826  -0.004958  -0.004348
-   2 C       0.049672   0.158225   0.177284    0.014881  -0.023309  -0.023943
-   3 H      -2.829205  -2.252108  -1.514585   -0.003042  -0.001748  -0.000730
-   4 H      -3.915883  -0.074424   0.781170    0.007255  -0.000621  -0.001308
-   5 H      -2.281543  -2.863073   1.715592   -0.000701  -0.001222  -0.002024
-   6 C       2.381535  -1.374952   0.102479    0.008942  -0.006326   0.039871
-   7 H       2.428117  -2.896790   1.588948    0.004811   0.002643   0.035507
-   8 H       4.126599  -0.273195   0.251211    0.004766  -0.001353   0.003162
-   9 H       1.474809  -1.035254  -2.187141   -0.057575   0.061923  -0.034997
-  10 C       0.202764   2.602448  -0.423002    0.004615  -0.009572  -0.022195
-  11 H      -1.401755   3.798164  -0.179070    0.010432  -0.010407   0.011297
-  12 H       2.062107   3.442875  -0.650656    0.002789  -0.005049  -0.000290
+   1 C      -2.382009  -1.351903   0.306665    0.002825  -0.004958  -0.004350
+   2 C       0.049674   0.158225   0.177233    0.014882  -0.023312  -0.023949
+   3 H      -2.829212  -2.252128  -1.514590   -0.003041  -0.001746  -0.000728
+   4 H      -3.915871  -0.074422   0.781159    0.007254  -0.000621  -0.001307
+   5 H      -2.281525  -2.863060   1.715597   -0.000702  -0.001223  -0.002023
+   6 C       2.381534  -1.374973   0.102464    0.008937  -0.006326   0.039860
+   7 H       2.428108  -2.896762   1.589001    0.004812   0.002642   0.035507
+   8 H       4.126590  -0.273194   0.251197    0.004768  -0.001351   0.003163
+   9 H       1.474777  -1.035242  -2.187107   -0.057571   0.061922  -0.034988
+  10 C       0.202776   2.602458  -0.422975    0.004616  -0.009573  -0.022192
+  11 H      -1.401753   3.798148  -0.179086    0.010431  -0.010406   0.011298
+  12 H       2.062112   3.442868  -0.650638    0.002789  -0.005049  -0.000291
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     4
- neb: final energy  -156.27665814130927     
+ neb: final energy  -156.27665428331733     
  neb: running bead                     5
 
                                  NWChem DFT Module
@@ -51738,6 +84477,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -51754,9 +84503,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -51785,7 +84534,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -51797,315 +84546,571 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    353.8
-   Time prior to 1st pass:    353.8
+   Time after variat. SCF:     61.6
+   Time prior to 1st pass:     61.6
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215554
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.950D+05 #integrals = 8.847D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1149533
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2074937766 -2.76D+02  4.29D-04  3.08D-04   354.3
- d= 0,ls=0.0,diis     2   -156.2075507870 -5.70D-05  1.99D-04  1.16D-05   354.6
- d= 0,ls=0.0,diis     3   -156.2075464643  4.32D-06  1.46D-04  4.27D-05   354.9
- d= 0,ls=0.0,diis     4   -156.2075525765 -6.11D-06  3.77D-05  4.50D-06   355.2
- d= 0,ls=0.0,diis     5   -156.2075532469 -6.70D-07  8.43D-06  6.90D-08   355.5
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2075532571 -1.02D-08  2.63D-06  1.94D-08   355.7
- d= 0,ls=0.0,diis     7   -156.2075532598 -2.74D-09  3.17D-06  2.46D-09   356.0
+ d= 0,ls=0.0,diis     1   -156.2074937074 -2.76D+02  4.24D-04  3.08D-04    61.7
+ d= 0,ls=0.0,diis     2   -156.2075509753 -5.73D-05  1.71D-04  9.60D-06    61.7
+ d= 0,ls=0.0,diis     3   -156.2075490938  1.88D-06  1.23D-04  2.55D-05    61.7
+ d= 0,ls=0.0,diis     4   -156.2075523590 -3.27D-06  4.03D-05  5.07D-06    61.8
+ d= 0,ls=0.0,diis     5   -156.2075531181 -7.59D-07  8.91D-06  7.40D-08    61.8
 
 
-         Total DFT energy =     -156.207553259797
-      One electron energy =     -446.134059667897
-           Coulomb energy =      194.249676387660
-    Exchange-Corr. energy =      -24.522802823027
- Nuclear repulsion energy =      120.199632843466
+         Total DFT energy =     -156.207553118123
+      One electron energy =     -446.134015083430
+           Coulomb energy =      194.249499249343
+    Exchange-Corr. energy =      -24.522783515171
+ Nuclear repulsion energy =      120.199746231135
 
- Numeric. integr. density =       31.999985111175
+ Numeric. integr. density =       31.999985112821
 
-     Total iterative time =      2.2s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.008788D+01
+ Vector    1  Occ=2.000000D+00  E=-1.016335D+01
+              MO Center=  7.1D-02,  1.8D-02,  2.7D-02, r^2= 2.9D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.986682   2 C  s                11      0.115242   2 C  s         
+    15     -0.108897   2 C  s                45      0.030926  10 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.012576D+01
+              MO Center= -1.2D+00, -7.4D-01,  1.6D-01, r^2= 3.3D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.985997   1 C  s                 2      0.112546   1 C  s         
+     6     -0.094497   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011704D+01
+              MO Center=  1.3D+00, -7.5D-01,  1.9D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985469   6 C  s                26      0.107957   6 C  s         
+    30     -0.077308   6 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.008787D+01
               MO Center=  1.2D-01,  1.4D+00, -3.1D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985573  10 C  s         
+    40      0.985573  10 C  s                41      0.107294  10 C  s         
+    45     -0.080696  10 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.372368D-01
-              MO Center=  1.4D-01, -4.7D-02, -7.7D-02, r^2= 1.5D+00
+ Vector    5  Occ=2.000000D+00  E=-8.372426D-01
+              MO Center=  1.4D-01, -4.7D-02, -7.8D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.457009   2 C  s                 6      0.190402   1 C  s         
-    10     -0.175630   2 C  s                11      0.166133   2 C  s         
-    30      0.165120   6 C  s         
+    15      0.457013   2 C  s                 6      0.190395   1 C  s         
+    10     -0.175629   2 C  s                11      0.166129   2 C  s         
+    30      0.165138   6 C  s                45      0.138635  10 C  s         
+    26      0.097978   6 C  s                41      0.097067  10 C  s         
+    25     -0.094866   6 C  s                40     -0.090032  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.021374D-01
+ Vector    6  Occ=2.000000D+00  E=-7.021411D-01
               MO Center= -7.3D-01, -5.0D-01,  9.2D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.564069   1 C  s                30     -0.194807   6 C  s         
-     1     -0.186343   1 C  s                 2      0.177140   1 C  s         
-    12     -0.150462   2 C  px        
+     6      0.564070   1 C  s                30     -0.194850   6 C  s         
+     1     -0.186345   1 C  s                 2      0.177143   1 C  s         
+    12     -0.150469   2 C  px               45     -0.143595  10 C  s         
+    21      0.110287   4 H  s                19      0.109432   3 H  s         
+    23      0.108242   5 H  s                15     -0.085443   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.636566D-01
+ Vector    7  Occ=2.000000D+00  E=-6.636593D-01
               MO Center=  5.1D-01,  3.0D-01,  2.3D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.401942   6 C  s                45     -0.398533  10 C  s         
-    13     -0.197366   2 C  py               41     -0.158601  10 C  s         
-    40      0.154909  10 C  s         
+    30      0.401935   6 C  s                45     -0.398535  10 C  s         
+    13     -0.197371   2 C  py               41     -0.158610  10 C  s         
+    40      0.154918  10 C  s                25     -0.144230   6 C  s         
+    26      0.144339   6 C  s                49     -0.103591  11 H  s         
+    34      0.098606   7 H  s                12      0.091390   2 C  px        
 
- Vector    8  Occ=2.000000D+00  E=-5.326746D-01
+ Vector    8  Occ=2.000000D+00  E=-5.326833D-01
               MO Center=  4.6D-01,  4.3D-02,  6.3D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.469810   2 C  s                30     -0.325882   6 C  s         
-    45     -0.298554  10 C  s                 6     -0.167339   1 C  s         
+    15      0.469782   2 C  s                30     -0.325889   6 C  s         
+    45     -0.298556  10 C  s                 6     -0.167331   1 C  s         
+    27     -0.145473   6 C  px               43     -0.143218  10 C  py        
+     3      0.120904   1 C  px               34     -0.119004   7 H  s         
+    36     -0.119374   8 H  s                49     -0.108457  11 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.746740D-01
+ Vector    9  Occ=2.000000D+00  E=-4.746780D-01
               MO Center= -6.8D-02, -2.0D-01, -2.6D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.178247   2 C  px               42      0.169374  10 C  px        
-    16      0.161704   2 C  px                3     -0.159754   1 C  px        
+    12      0.178242   2 C  px               42      0.169355  10 C  px        
+    16      0.161695   2 C  px                3     -0.159772   1 C  px        
+    15     -0.148320   2 C  s                 6      0.145818   1 C  s         
+     4     -0.143806   1 C  py               14     -0.132876   2 C  pz        
+    28      0.129588   6 C  py               19      0.128938   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.478389D-01
+ Vector   10  Occ=2.000000D+00  E=-4.478399D-01
               MO Center= -3.0D-02,  5.5D-02,  9.1D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.199295   2 C  py                4      0.194945   1 C  py        
-    27      0.193312   6 C  px               43     -0.192832  10 C  py        
-    45     -0.189642  10 C  s                17      0.167550   2 C  py        
+    13      0.199279   2 C  py                4      0.194957   1 C  py        
+    27      0.193317   6 C  px               43     -0.192830  10 C  py        
+    45     -0.189659  10 C  s                17      0.167538   2 C  py        
+     8      0.142324   1 C  py                3     -0.141311   1 C  px        
+    21      0.141899   4 H  s                36      0.136679   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.320934D-01
+ Vector   11  Occ=2.000000D+00  E=-4.320965D-01
               MO Center= -6.0D-01, -3.7D-01,  2.8D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.292245   1 C  pz                9      0.226429   1 C  pz        
-    19     -0.161179   3 H  s         
+     5      0.292248   1 C  pz                9      0.226428   1 C  pz        
+    19     -0.161179   3 H  s                20     -0.146377   3 H  s         
+    23      0.138858   5 H  s                14      0.133059   2 C  pz        
+    42      0.126873  10 C  px               28      0.120726   6 C  py        
+    24      0.112376   5 H  s                12      0.110351   2 C  px        
 
- Vector   12  Occ=2.000000D+00  E=-3.801313D-01
+ Vector   12  Occ=2.000000D+00  E=-3.801349D-01
               MO Center= -4.6D-01, -2.3D-02,  5.2D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.241399  10 C  py               13     -0.238436   2 C  py        
-     4      0.217588   1 C  py                8      0.178456   1 C  py        
-    21      0.174903   4 H  s                22      0.173862   4 H  s         
-    17     -0.162913   2 C  py        
+    43      0.241415  10 C  py               13     -0.238425   2 C  py        
+     4      0.217516   1 C  py                8      0.178398   1 C  py        
+    21      0.174863   4 H  s                22      0.173825   4 H  s         
+    17     -0.162912   2 C  py               47      0.139708  10 C  py        
+    50      0.129917  11 H  s                29     -0.126158   6 C  pz        
 
- Vector   13  Occ=2.000000D+00  E=-3.742215D-01
+ Vector   13  Occ=2.000000D+00  E=-3.742252D-01
               MO Center=  2.4D-01,  7.7D-02,  1.2D-01, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.240788  10 C  px               46      0.173709  10 C  px        
-    28     -0.165390   6 C  py                4      0.159274   1 C  py        
+    42      0.240737  10 C  px               46      0.173661  10 C  px        
+    28     -0.165365   6 C  py                4      0.159340   1 C  py        
+    36     -0.148050   8 H  s                49     -0.146538  11 H  s         
+    51      0.145125  12 H  s                34      0.140582   7 H  s         
+    27     -0.139081   6 C  px               23     -0.134845   5 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.574979D-01
+ Vector   14  Occ=2.000000D+00  E=-3.575034D-01
               MO Center=  2.3D-01, -1.3D-01,  5.7D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.206905   1 C  px               28      0.163633   6 C  py        
-     7      0.161729   1 C  px               37      0.155419   8 H  s         
-    42      0.152562  10 C  px               12     -0.151701   2 C  px        
-    52      0.150183  12 H  s         
+     3      0.206848   1 C  px               28      0.163650   6 C  py        
+     7      0.161679   1 C  px               37      0.155358   8 H  s         
+    42      0.152585  10 C  px               12     -0.151626   2 C  px        
+    52      0.150191  12 H  s                36      0.141459   8 H  s         
+    14      0.140442   2 C  pz               39     -0.138844   9 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.436978D-01
+ Vector   15  Occ=2.000000D+00  E=-3.436993D-01
               MO Center=  8.4D-02, -1.5D-01, -1.2D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.225327   2 C  px               39     -0.195881   9 H  s         
-    27     -0.182680   6 C  px               14      0.179910   2 C  pz        
-    16      0.164409   2 C  px                5     -0.160848   1 C  pz        
-    20      0.161061   3 H  s                18      0.157113   2 C  pz        
-    28      0.156967   6 C  py        
+    12      0.225360   2 C  px               39     -0.195848   9 H  s         
+    27     -0.182715   6 C  px               14      0.179876   2 C  pz        
+    16      0.164432   2 C  px                5     -0.160814   1 C  pz        
+    20      0.161057   3 H  s                18      0.157075   2 C  pz        
+    28      0.156944   6 C  py               19      0.148712   3 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-1.623400D-01
+ Vector   16  Occ=2.000000D+00  E=-1.623431D-01
               MO Center=  6.4D-01,  2.9D-01, -2.1D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.446079  10 C  pz               33     -0.385215   6 C  pz        
-    44      0.341251  10 C  pz               29     -0.264242   6 C  pz        
-    32     -0.201898   6 C  py               28     -0.182761   6 C  py        
-    39      0.156939   9 H  s         
+    48      0.446053  10 C  pz               33     -0.385231   6 C  pz        
+    44      0.341235  10 C  pz               29     -0.264257   6 C  pz        
+    32     -0.201923   6 C  py               28     -0.182779   6 C  py        
+    39      0.156916   9 H  s                18      0.140682   2 C  pz        
+    30      0.140662   6 C  s                15     -0.110141   2 C  s         
 
- Vector   17  Occ=0.000000D+00  E=-2.392399D-02
+ Vector   17  Occ=0.000000D+00  E=-2.393799D-02
               MO Center=  7.4D-01, -2.1D-01, -5.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.809009   9 H  s                30     -0.506625   6 C  s         
-    33      0.439445   6 C  pz               48      0.318189  10 C  pz        
-    29      0.277759   6 C  pz               45     -0.278717  10 C  s         
-    38      0.246842   9 H  s                44      0.210024  10 C  pz        
-    35      0.201424   7 H  s                32      0.186593   6 C  py        
+    39      0.808864   9 H  s                30     -0.506663   6 C  s         
+    33      0.439406   6 C  pz               48      0.318315  10 C  pz        
+    29      0.277749   6 C  pz               45     -0.278739  10 C  s         
+    38      0.246827   9 H  s                44      0.210096  10 C  pz        
+    35      0.201450   7 H  s                32      0.186586   6 C  py        
 
- Vector   18  Occ=0.000000D+00  E= 3.365073D-02
+ Vector   18  Occ=0.000000D+00  E= 3.366610D-02
               MO Center=  5.3D-02,  5.1D-02, -4.6D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.786006   2 C  pz               39      0.773339   9 H  s         
-    20      0.503015   3 H  s                48     -0.402355  10 C  pz        
-    14      0.396006   2 C  pz               15     -0.397144   2 C  s         
-     6     -0.191159   1 C  s                44     -0.191026  10 C  pz        
-    17      0.179126   2 C  py                9      0.175246   1 C  pz        
+    18      0.786038   2 C  pz               39      0.773628   9 H  s         
+    20      0.503090   3 H  s                48     -0.402307  10 C  pz        
+    14      0.395988   2 C  pz               15     -0.397337   2 C  s         
+     6     -0.191209   1 C  s                44     -0.190985  10 C  pz        
+    17      0.179132   2 C  py                9      0.175282   1 C  pz        
 
- Vector   19  Occ=0.000000D+00  E= 1.284726D-01
+ Vector   19  Occ=0.000000D+00  E= 1.284714D-01
               MO Center= -3.3D-01, -2.3D-01,  2.8D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.447950   1 C  s                24     -0.876806   5 H  s         
-    22     -0.856133   4 H  s                37     -0.669807   8 H  s         
-    52     -0.643102  12 H  s                30      0.604248   6 C  s         
-    45      0.589888  10 C  s                20     -0.486077   3 H  s         
-    35     -0.475462   7 H  s                47      0.476397  10 C  py        
+     6      1.447885   1 C  s                24     -0.876855   5 H  s         
+    22     -0.856050   4 H  s                37     -0.669887   8 H  s         
+    52     -0.643059  12 H  s                30      0.604333   6 C  s         
+    45      0.589803  10 C  s                20     -0.486036   3 H  s         
+    35     -0.475539   7 H  s                47      0.476362  10 C  py        
 
- Vector   20  Occ=0.000000D+00  E= 1.618774D-01
+ Vector   20  Occ=0.000000D+00  E= 1.618718D-01
               MO Center= -5.8D-01, -7.9D-01,  5.6D-01, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.123267   5 H  s                22      1.055315   4 H  s         
-     8     -0.932251   1 C  py               35     -0.828119   7 H  s         
-    32     -0.598236   6 C  py               37      0.580793   8 H  s         
-    33      0.396841   6 C  pz                9      0.323685   1 C  pz        
-     7      0.319740   1 C  px                4     -0.254008   1 C  py        
+    24     -1.122946   5 H  s                22      1.054939   4 H  s         
+     8     -0.932175   1 C  py               35     -0.828645   7 H  s         
+    32     -0.598490   6 C  py               37      0.581271   8 H  s         
+    33      0.397082   6 C  pz                9      0.323672   1 C  pz        
+     7      0.319208   1 C  px                4     -0.253994   1 C  py        
 
- Vector   21  Occ=0.000000D+00  E= 1.664534D-01
+ Vector   21  Occ=0.000000D+00  E= 1.664524D-01
               MO Center=  1.2D-01,  3.4D-01,  1.3D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.917610  11 H  s                52     -0.848326  12 H  s         
-     7      0.787167   1 C  px               46      0.744662  10 C  px        
-    35      0.723782   7 H  s                37     -0.612373   8 H  s         
-    22      0.538205   4 H  s                15     -0.474982   2 C  s         
-    16      0.431819   2 C  px                6      0.427943   1 C  s         
+    50      0.917728  11 H  s                52     -0.848173  12 H  s         
+     7      0.787423   1 C  px               46      0.744627  10 C  px        
+    35      0.723329   7 H  s                37     -0.611939   8 H  s         
+    22      0.538990   4 H  s                15     -0.474920   2 C  s         
+    16      0.431840   2 C  px                6      0.427991   1 C  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.783669D-01
+ Vector   22  Occ=0.000000D+00  E= 1.783631D-01
               MO Center= -2.7D-01, -4.8D-01, -1.5D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.780570   1 C  s                20     -1.186817   3 H  s         
-    30     -0.849695   6 C  s                37      0.670693   8 H  s         
-    45     -0.660519  10 C  s                35      0.637488   7 H  s         
-    52      0.622230  12 H  s                24     -0.604973   5 H  s         
-    15     -0.526937   2 C  s                22     -0.499508   4 H  s         
+     6      1.780573   1 C  s                20     -1.186751   3 H  s         
+    30     -0.849931   6 C  s                37      0.670943   8 H  s         
+    45     -0.660227  10 C  s                35      0.637543   7 H  s         
+    52      0.622163  12 H  s                24     -0.605029   5 H  s         
+    15     -0.526914   2 C  s                22     -0.499594   4 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.031065D-01
+ Vector   23  Occ=0.000000D+00  E= 2.031033D-01
               MO Center=  2.0D-01, -6.1D-01,  1.2D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.621050   6 C  s                20     -1.004440   3 H  s         
-    37     -0.889231   8 H  s                35     -0.882126   7 H  s         
-     9     -0.872868   1 C  pz               15     -0.742210   2 C  s         
-    24      0.591360   5 H  s                45     -0.588122  10 C  s         
-    22      0.525463   4 H  s                50      0.465889  11 H  s         
+    30      1.620991   6 C  s                20     -1.004477   3 H  s         
+    37     -0.889116   8 H  s                35     -0.882071   7 H  s         
+     9     -0.872823   1 C  pz               15     -0.742490   2 C  s         
+    24      0.591237   5 H  s                45     -0.588436  10 C  s         
+    22      0.525294   4 H  s                50      0.466096  11 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.073076D-01
+ Vector   24  Occ=0.000000D+00  E= 2.073120D-01
               MO Center= -3.6D-01,  5.7D-01, -1.0D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.691401  10 C  s                50     -1.003097  11 H  s         
-    52     -0.917536  12 H  s                20     -0.902753   3 H  s         
-     9     -0.814224   1 C  pz               22      0.692850   4 H  s         
-    30     -0.642161   6 C  s                24      0.503672   5 H  s         
-    37      0.446049   8 H  s                18      0.376708   2 C  pz        
+    45      1.691454  10 C  s                50     -1.003065  11 H  s         
+    52     -0.917622  12 H  s                20     -0.902796   3 H  s         
+     9     -0.814278   1 C  pz               22      0.692916   4 H  s         
+    30     -0.641819   6 C  s                24      0.503760   5 H  s         
+    37      0.445860   8 H  s                18      0.376742   2 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.458609D-01
+ Vector   25  Occ=0.000000D+00  E= 2.458589D-01
               MO Center= -2.3D-01, -3.2D-01,  2.0D-01, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.736044   2 C  s                 6     -1.137999   1 C  s         
-     7     -0.948242   1 C  px               31      0.900028   6 C  px        
-    45     -0.886726  10 C  s                30     -0.733129   6 C  s         
-     8     -0.674178   1 C  py               35      0.533690   7 H  s         
-    37     -0.465170   8 H  s                50      0.455819  11 H  s         
+    15      2.735600   2 C  s                 6     -1.137934   1 C  s         
+     7     -0.947838   1 C  px               31      0.900183   6 C  px        
+    45     -0.886750  10 C  s                30     -0.732698   6 C  s         
+     8     -0.674692   1 C  py               35      0.534435   7 H  s         
+    37     -0.466048   8 H  s                50      0.454856  11 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.489420D-01
+ Vector   26  Occ=0.000000D+00  E= 2.489408D-01
               MO Center=  3.2D-01,  3.3D-01,  2.1D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.079113  11 H  s                37      0.943010   8 H  s         
-    52     -0.932017  12 H  s                46      0.904585  10 C  px        
-    35     -0.865370   7 H  s                32     -0.857071   6 C  py        
-    24      0.758767   5 H  s                22     -0.710810   4 H  s         
-     8      0.586381   1 C  py               30     -0.470409   6 C  s         
+    50      1.079606  11 H  s                37      0.942499   8 H  s         
+    52     -0.932005  12 H  s                46      0.904880  10 C  px        
+    35     -0.864789   7 H  s                32     -0.856990   6 C  py        
+    24      0.758830   5 H  s                22     -0.710588   4 H  s         
+     8      0.585799   1 C  py               30     -0.471153   6 C  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.540798D-01
+ Vector   27  Occ=0.000000D+00  E= 3.540779D-01
               MO Center=  4.4D-01,  4.7D-02,  5.2D-02, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.357832   2 C  px               30     -1.432744   6 C  s         
-    15      1.391422   2 C  s                32     -1.250633   6 C  py        
-    46     -1.252301  10 C  px               31      1.005745   6 C  px        
-    50     -0.947417  11 H  s                 6      0.933834   1 C  s         
-    52      0.938254  12 H  s                 7      0.891477   1 C  px        
+    16      2.357843   2 C  px               30     -1.432713   6 C  s         
+    15      1.391161   2 C  s                32     -1.250559   6 C  py        
+    46     -1.252432  10 C  px               31      1.005761   6 C  px        
+    50     -0.947552  11 H  s                 6      0.933815   1 C  s         
+    52      0.938374  12 H  s                 7      0.891460   1 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 4.058872D-01
+ Vector   28  Occ=0.000000D+00  E= 4.058940D-01
               MO Center=  2.5D-01,  7.6D-01, -1.5D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.744488   2 C  py               45     -2.267938  10 C  s         
-    47      2.260648  10 C  py               31     -1.324064   6 C  px        
-    15      1.292361   2 C  s                30      0.836031   6 C  s         
-    37      0.794221   8 H  s                18     -0.685347   2 C  pz        
-     7      0.658367   1 C  px               52     -0.567006  12 H  s         
+    17      2.744547   2 C  py               45     -2.268044  10 C  s         
+    47      2.260797  10 C  py               31     -1.323909   6 C  px        
+    15      1.292648   2 C  s                30      0.835882   6 C  s         
+    37      0.794178   8 H  s                18     -0.685272   2 C  pz        
+     7      0.658412   1 C  px               52     -0.566951  12 H  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.477494D-01
+ Vector   29  Occ=0.000000D+00  E= 6.477456D-01
               MO Center= -2.2D-01, -4.4D-01,  7.8D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.599237   1 C  py               31      0.514931   6 C  px        
-     7     -0.444709   1 C  px               27     -0.440658   6 C  px        
-    43      0.391116  10 C  py                4     -0.381778   1 C  py        
-    21     -0.383063   4 H  s                47     -0.381785  10 C  py        
-     3      0.363187   1 C  px               23      0.320727   5 H  s         
+     8      0.599182   1 C  py               31      0.514978   6 C  px        
+     7     -0.444802   1 C  px               27     -0.440687   6 C  px        
+    43      0.391080  10 C  py                4     -0.381746   1 C  py        
+    21     -0.383060   4 H  s                47     -0.381769  10 C  py        
+     3      0.363255   1 C  px               23      0.320687   5 H  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.695923D-01
+              MO Center= -4.4D-01, -2.9D-01, -8.4D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.680904   1 C  px               32     -0.668936   6 C  py        
+    46     -0.666571  10 C  px                9     -0.614116   1 C  pz        
+     3     -0.473087   1 C  px                8      0.474718   1 C  py        
+    16      0.442425   2 C  px               39      0.406117   9 H  s         
+    28      0.402855   6 C  py                5      0.366979   1 C  pz        
+
+ Vector   31  Occ=0.000000D+00  E= 7.046541D-01
+              MO Center= -3.6D-01, -3.3D-01,  1.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.881037   1 C  px               15     -0.790007   2 C  s         
+    31     -0.586625   6 C  px                8      0.536415   1 C  py        
+     3     -0.531976   1 C  px               17      0.466736   2 C  py        
+     9      0.443632   1 C  pz               27      0.378223   6 C  px        
+     4     -0.347371   1 C  py               44     -0.339326  10 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.373822D-01
+              MO Center=  2.3D-01, -2.4D-01,  1.4D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.772291   9 H  s                31      0.740041   6 C  px        
+     9      0.617566   1 C  pz               14     -0.530791   2 C  pz        
+    18      0.492819   2 C  pz               47      0.410507  10 C  py        
+     5     -0.393319   1 C  pz               27     -0.391495   6 C  px        
+    15      0.372817   2 C  s                43     -0.348144  10 C  py        
+
+ Vector   33  Occ=0.000000D+00  E= 7.759514D-01
+              MO Center=  7.4D-01, -3.1D-01,  1.9D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.766129   6 C  pz               39      0.752300   9 H  s         
+    29     -0.665526   6 C  pz                9     -0.629878   1 C  pz        
+    38     -0.424913   9 H  s                32      0.403205   6 C  py        
+    28     -0.397059   6 C  py               51     -0.337283  12 H  s         
+    18      0.312301   2 C  pz               19     -0.276104   3 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 7.910183D-01
+              MO Center=  1.8D-01,  7.0D-01, -1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.886267  10 C  pz               48     -0.825145  10 C  pz        
+     9      0.480456   1 C  pz               17     -0.373753   2 C  py        
+     8      0.346667   1 C  py               36      0.263515   8 H  s         
+    32      0.253536   6 C  py               29     -0.241828   6 C  pz        
+    19      0.219466   3 H  s                 5     -0.216325   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.040566D-01
+              MO Center=  6.7D-01,  1.7D-01, -2.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.882719   2 C  pz               33     -0.821005   6 C  pz        
+    17      0.753821   2 C  py               48     -0.703142  10 C  pz        
+    29      0.551351   6 C  pz               14     -0.502896   2 C  pz        
+    44      0.423634  10 C  pz               15     -0.414392   2 C  s         
+     9     -0.387378   1 C  pz               43      0.366978  10 C  py        
+
+ Vector   36  Occ=0.000000D+00  E= 8.303636D-01
+              MO Center=  3.4D-01,  4.3D-01,  1.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.897974   2 C  px               17     -0.757842   2 C  py        
+    31      0.727753   6 C  px               47     -0.670863  10 C  py        
+    49      0.532130  11 H  s                13      0.499319   2 C  py        
+    33      0.478169   6 C  pz               12     -0.464875   2 C  px        
+    34     -0.386529   7 H  s                51      0.330972  12 H  s         
+
+ Vector   37  Occ=0.000000D+00  E= 8.498442D-01
+              MO Center= -2.6D-01,  4.0D-02,  3.0D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.147747   2 C  px                7      0.776892   1 C  px        
+    18     -0.668947   2 C  pz               47      0.660229  10 C  py        
+     8      0.584332   1 C  py               12     -0.577255   2 C  px        
+    17      0.461908   2 C  py               39     -0.404620   9 H  s         
+    14      0.398896   2 C  pz               43     -0.393276  10 C  py        
+
+ Vector   38  Occ=0.000000D+00  E= 9.246534D-01
+              MO Center= -6.5D-02, -3.9D-01, -1.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.037058   2 C  px                9     -0.935608   1 C  pz        
+    17     -0.862113   2 C  py                8      0.799495   1 C  py        
+    45      0.741226  10 C  s                39     -0.733012   9 H  s         
+    24      0.720486   5 H  s                30     -0.664586   6 C  s         
+    18      0.605816   2 C  pz               46     -0.597029  10 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 9.557257D-01
+              MO Center= -3.1D-01, -2.4D-01, -1.1D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.653482   2 C  py                8     -1.361095   1 C  py        
+    45     -1.116488  10 C  s                22      0.868965   4 H  s         
+    30      0.796877   6 C  s                 7      0.759945   1 C  px        
+    24     -0.682818   5 H  s                 4      0.643886   1 C  py        
+    18     -0.563743   2 C  pz               39     -0.565103   9 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 1.000209D+00
+              MO Center=  1.9D-01, -1.9D-01, -4.7D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.142755   2 C  px               32     -1.019153   6 C  py        
+    37      0.894484   8 H  s                20      0.845060   3 H  s         
+     9      0.761290   1 C  pz               46     -0.756343  10 C  px        
+    52      0.746499  12 H  s                 8      0.739439   1 C  py        
+    35     -0.689625   7 H  s                 6      0.674815   1 C  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.035389D+00
+              MO Center=  5.7D-03, -4.9D-01,  1.6D-02, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.096511   6 C  py               35      1.005857   7 H  s         
+    20      0.884926   3 H  s                16     -0.871087   2 C  px        
+    46      0.842388  10 C  px                6     -0.724893   1 C  s         
+    50      0.658415  11 H  s                 9      0.616029   1 C  pz        
+    37     -0.607921   8 H  s                17     -0.584386   2 C  py        
+
+ Vector   42  Occ=0.000000D+00  E= 1.065179D+00
+              MO Center= -4.7D-01, -3.4D-01,  2.1D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.243200  10 C  px               24      1.101117   5 H  s         
+    50      0.916280  11 H  s                23     -0.714922   5 H  s         
+    52     -0.699623  12 H  s                35     -0.660568   7 H  s         
+    20     -0.585603   3 H  s                42     -0.550196  10 C  px        
+    32     -0.467172   6 C  py                8      0.463616   1 C  py        
+
+ Vector   43  Occ=0.000000D+00  E= 1.075775D+00
+              MO Center= -2.6D-01,  3.2D-01, -1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.023811  10 C  px               52     -1.008987  12 H  s         
+    50      0.854628  11 H  s                20      0.692036   3 H  s         
+    22     -0.682542   4 H  s                32     -0.607432   6 C  py        
+    42     -0.594353  10 C  px               37      0.566466   8 H  s         
+    51      0.511037  12 H  s                31     -0.493220   6 C  px        
+
+ Vector   44  Occ=0.000000D+00  E= 1.090395D+00
+              MO Center= -1.1D+00, -2.3D-01,  1.9D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.998600  10 C  px               21      0.949516   4 H  s         
+    22     -0.794352   4 H  s                17      0.572754   2 C  py        
+    23     -0.571607   5 H  s                52      0.512060  12 H  s         
+     8     -0.487368   1 C  py               32      0.461981   6 C  py        
+    42      0.442355  10 C  px               45     -0.419792  10 C  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.130254D+00
+              MO Center=  1.3D+00,  3.3D-01,  3.7D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.241590  10 C  py               17      1.215330   2 C  py        
+    37      1.052518   8 H  s                31     -1.034987   6 C  px        
+    16     -0.946809   2 C  px               36     -0.814960   8 H  s         
+    52     -0.807270  12 H  s                32      0.764798   6 C  py        
+    50     -0.692741  11 H  s                35      0.676313   7 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.135778D+00
+              MO Center= -4.6D-01, -3.5D-01,  2.1D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.948918   1 C  px               16      0.921870   2 C  px        
+    22      0.849147   4 H  s                47      0.758593  10 C  py        
+    24      0.749627   5 H  s                31      0.651037   6 C  px        
+    50     -0.642931  11 H  s                17      0.612350   2 C  py        
+     9     -0.593211   1 C  pz               15      0.504971   2 C  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.218739D+00
+              MO Center=  4.8D-01, -2.9D-01,  2.5D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.134423   2 C  py               45     -1.798025  10 C  s         
+    31     -1.098771   6 C  px               32     -0.958007   6 C  py        
+    30      0.937630   6 C  s                47      0.938626  10 C  py        
+    18     -0.790171   2 C  pz               46      0.786747  10 C  px        
+     6      0.706278   1 C  s                13     -0.674564   2 C  py        
+
+ Vector   48  Occ=0.000000D+00  E= 1.483519D+00
+              MO Center= -8.9D-02,  3.2D-01, -2.3D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      3.469334   2 C  px               46     -2.109638  10 C  px        
+    30     -1.724210   6 C  s                 6      1.261390   1 C  s         
+    32     -0.866196   6 C  py               45     -0.812751  10 C  s         
+    17      0.771096   2 C  py               12     -0.684348   2 C  px        
+     8      0.671345   1 C  py                7      0.644461   1 C  px        
+
+ Vector   49  Occ=0.000000D+00  E= 1.521688D+00
+              MO Center=  1.5D-01,  5.7D-01, -1.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      2.589501  10 C  s                 6      1.604166   1 C  s         
+    41     -1.360522  10 C  s                16      1.161763   2 C  px        
+    26     -0.791030   6 C  s                50     -0.792021  11 H  s         
+    17     -0.783480   2 C  py               46     -0.727411  10 C  px        
+     2     -0.643490   1 C  s                30      0.526275   6 C  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.653977D+00
+              MO Center=  9.3D-01, -9.2D-02,  1.7D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.637215   6 C  s                45     -2.342160  10 C  s         
+    26     -1.637482   6 C  s                17      1.500163   2 C  py        
+    41      1.010455  10 C  s                16     -0.827550   2 C  px        
+    15     -0.737143   2 C  s                 6      0.644561   1 C  s         
+    31     -0.633454   6 C  px               37     -0.614821   8 H  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.868386D+00
+              MO Center= -4.2D-01, -2.4D-01,  2.7D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.089810   1 C  s                16      2.633090   2 C  px        
+    45     -2.623467  10 C  s                30     -2.428084   6 C  s         
+    15      2.017186   2 C  s                 2     -1.591928   1 C  s         
+    17      1.285727   2 C  py               47      0.933540  10 C  py        
+    46     -0.862048  10 C  px               41      0.781611  10 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.142617D+00
+              MO Center= -1.8D-01, -1.8D-01, -1.5D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.222939   2 C  s                 6     -2.977336   1 C  s         
+    45     -2.058283  10 C  s                11     -1.889031   2 C  s         
+     2      1.095568   1 C  s                30     -1.099521   6 C  s         
+    47      0.810319  10 C  py                7     -0.653295   1 C  px        
+    18     -0.603304   2 C  pz               38     -0.586876   9 H  s         
 
 
  center of mass
  --------------
- x =   0.08698819 y =  -0.07910519 z =   0.02405693
+ x =   0.08699669 y =  -0.07911247 z =   0.02403526
 
  moments of inertia (a.u.)
  ------------------
-         195.577812828121         -11.809849812698           0.281250856981
-         -11.809849812698         220.855087758083          37.833620963917
-           0.281250856981          37.833620963917         373.091609223850
+         195.578313794372         -11.809538241394           0.280848414208
+         -11.809538241394         220.854046569765          37.832090138278
+           0.280848414208          37.832090138278         373.093249623365
 
      Multipole analysis of the density
      ---------------------------------
@@ -52114,19 +85119,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.280447     -1.226410     -1.226410      2.172374
-     1   0 1 0     -0.247191      1.459103      1.459103     -3.165397
-     1   0 0 1     -0.012156     -0.304401     -0.304401      0.596647
+     1   1 0 0     -0.280786     -1.226688     -1.226688      2.172591
+     1   0 1 0     -0.246541      1.459521      1.459521     -3.165583
+     1   0 0 1     -0.012221     -0.304157     -0.304157      0.596094
 
-     2   2 0 0    -19.578872    -74.333797    -74.333797    129.088722
-     2   1 1 0      0.938455     -3.957355     -3.957355      8.853165
-     2   1 0 1     -0.015421      0.228949      0.228949     -0.473319
-     2   0 2 0    -20.948435    -66.012811    -66.012811    111.077187
-     2   0 1 1     -0.321710     11.510170     11.510170    -23.342050
-     2   0 0 2    -20.483686    -19.338885    -19.338885     18.194083
+     2   2 0 0    -19.579615    -74.334125    -74.334125    129.088634
+     2   1 1 0      0.939046     -3.957009     -3.957009      8.853065
+     2   1 0 1     -0.015329      0.228808      0.228808     -0.472946
+     2   0 2 0    -20.947849    -66.012850    -66.012850    111.077851
+     2   0 1 1     -0.322193     11.509562     11.509562    -23.341317
+     2   0 0 2    -20.483389    -19.338428    -19.338428     18.193468
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -52147,28 +85213,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.364442  -1.390795   0.298653    0.001523  -0.002242  -0.000352
-   2 C       0.134072   0.034252   0.051393    0.007560  -0.015565   0.002397
-   3 H      -2.859518  -2.242133  -1.520116    0.001371   0.001121  -0.000394
-   4 H      -3.870841  -0.092342   0.828359    0.002282  -0.001601  -0.001013
-   5 H      -2.261008  -2.914484   1.691005   -0.002184  -0.001322  -0.001575
-   6 C       2.452600  -1.410376   0.361298   -0.004029   0.003829   0.019649
-   7 H       2.433383  -2.954858   1.733378    0.001975   0.008168   0.018383
-   8 H       4.164357  -0.288851   0.347703   -0.001709  -0.000192  -0.000323
-   9 H       1.126529  -0.566242  -2.291872   -0.022000   0.030885  -0.033603
-  10 C       0.229204   2.557837  -0.585799    0.003691  -0.010820  -0.015794
-  11 H      -1.360677   3.750055  -0.227898    0.010416  -0.006314   0.012405
-  12 H       2.091543   3.397950  -0.717186    0.001105  -0.005946   0.000220
+   1 C      -2.364438  -1.390798   0.298625    0.001519  -0.002246  -0.000357
+   2 C       0.134085   0.034238   0.051304    0.007568  -0.015576   0.002385
+   3 H      -2.859532  -2.242154  -1.520119    0.001373   0.001125  -0.000390
+   4 H      -3.870828  -0.092338   0.828349    0.002278  -0.001598  -0.001011
+   5 H      -2.260989  -2.914470   1.691009   -0.002185  -0.001322  -0.001573
+   6 C       2.452609  -1.410409   0.361270   -0.004029   0.003834   0.019648
+   7 H       2.433374  -2.954830   1.733437    0.001974   0.008169   0.018373
+   8 H       4.164353  -0.288849   0.347697   -0.001712  -0.000193  -0.000323
+   9 H       1.126476  -0.566213  -2.291811   -0.021993   0.030877  -0.033585
+  10 C       0.229221   2.557850  -0.585763    0.003691  -0.010812  -0.015799
+  11 H      -1.360675   3.750039  -0.227908    0.010412  -0.006310   0.012411
+  12 H       2.091544   3.397947  -0.717171    0.001103  -0.005947   0.000221
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     5
- neb: final energy  -156.20755325979738     
+ neb: final energy  -156.20755311812283     
  neb: running bead                     6
 
                                  NWChem DFT Module
@@ -52178,6 +85244,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -52194,9 +85270,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -52225,7 +85301,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -52237,315 +85313,571 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    356.7
-   Time prior to 1st pass:    356.7
+   Time after variat. SCF:     62.1
+   Time prior to 1st pass:     62.1
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215554
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.950D+05 #integrals = 8.865D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1149533
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2071931208 -2.76D+02  4.27D-04  3.08D-04   357.4
- d= 0,ls=0.0,diis     2   -156.2072499982 -5.69D-05  2.03D-04  1.20D-05   357.7
- d= 0,ls=0.0,diis     3   -156.2072453500  4.65D-06  1.50D-04  4.53D-05   358.0
- d= 0,ls=0.0,diis     4   -156.2072518317 -6.48D-06  3.84D-05  4.69D-06   358.3
- d= 0,ls=0.0,diis     5   -156.2072525315 -7.00D-07  8.53D-06  6.92D-08   358.6
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2072525418 -1.03D-08  2.70D-06  2.02D-08   358.9
- d= 0,ls=0.0,diis     7   -156.2072525447 -2.86D-09  3.25D-06  2.57D-09   359.2
+ d= 0,ls=0.0,diis     1   -156.2071941957 -2.76D+02  4.23D-04  3.09D-04    62.1
+ d= 0,ls=0.0,diis     2   -156.2072513574 -5.72D-05  1.74D-04  9.92D-06    62.2
+ d= 0,ls=0.0,diis     3   -156.2072493248  2.03D-06  1.26D-04  2.68D-05    62.2
+ d= 0,ls=0.0,diis     4   -156.2072527602 -3.44D-06  4.11D-05  5.29D-06    62.2
+ d= 0,ls=0.0,diis     5   -156.2072535537 -7.93D-07  9.02D-06  7.38D-08    62.3
 
 
-         Total DFT energy =     -156.207252544672
-      One electron energy =     -446.123331780190
-           Coulomb energy =      194.244097368180
-    Exchange-Corr. energy =      -24.522760438635
- Nuclear repulsion energy =      120.194742305973
+         Total DFT energy =     -156.207253553664
+      One electron energy =     -446.123433906555
+           Coulomb energy =      194.244003320740
+    Exchange-Corr. energy =      -24.522741475960
+ Nuclear repulsion energy =      120.194918508110
 
- Numeric. integr. density =       31.999982857560
+ Numeric. integr. density =       31.999982862010
 
-     Total iterative time =      2.5s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.008806D+01
+ Vector    1  Occ=2.000000D+00  E=-1.016356D+01
+              MO Center=  1.2D-01, -6.8D-02,  5.2D-02, r^2= 2.9D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.986687   2 C  s                11      0.115266   2 C  s         
+    15     -0.108982   2 C  s                30      0.030915   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.012581D+01
+              MO Center= -1.2D+00, -7.5D-01,  1.6D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.986023   1 C  s                 2      0.112547   1 C  s         
+     6     -0.094491   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011671D+01
+              MO Center=  1.4D-01,  1.3D+00, -4.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.985493  10 C  s                41      0.107947  10 C  s         
+    45     -0.077288  10 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.008805D+01
               MO Center=  1.3D+00, -7.3D-01,  3.2D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985573   6 C  s         
+    25      0.985573   6 C  s                26      0.107292   6 C  s         
+    30     -0.080660   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.373069D-01
+ Vector    5  Occ=2.000000D+00  E=-8.373120D-01
               MO Center=  1.3D-01, -3.5D-02, -8.2D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.457559   2 C  s                 6      0.190475   1 C  s         
-    10     -0.175688   2 C  s                11      0.166148   2 C  s         
-    45      0.164397  10 C  s         
+    15      0.457559   2 C  s                 6      0.190468   1 C  s         
+    10     -0.175686   2 C  s                11      0.166143   2 C  s         
+    45      0.164419  10 C  s                30      0.138638   6 C  s         
+    41      0.097898  10 C  s                26      0.097039   6 C  s         
+    40     -0.094737  10 C  s                25     -0.090028   6 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.021607D-01
+ Vector    6  Occ=2.000000D+00  E=-7.021642D-01
               MO Center= -7.5D-01, -4.7D-01,  8.0D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.564046   1 C  s                45     -0.193710  10 C  s         
-     1     -0.186362   1 C  s                 2      0.177169   1 C  s         
+     6      0.564048   1 C  s                45     -0.193754  10 C  s         
+     1     -0.186364   1 C  s                 2      0.177172   1 C  s         
+    12     -0.147526   2 C  px               30     -0.144189   6 C  s         
+    23      0.110249   5 H  s                19      0.109467   3 H  s         
+    21      0.108307   4 H  s                15     -0.085847   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.635947D-01
+ Vector    7  Occ=2.000000D+00  E=-6.635978D-01
               MO Center=  5.8D-01,  1.7D-01,  6.2D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.402038  10 C  s                30      0.398317   6 C  s         
-    13     -0.174458   2 C  py               26      0.158429   6 C  s         
-    25     -0.154755   6 C  s         
+    45     -0.402037  10 C  s                30      0.398318   6 C  s         
+    13     -0.174442   2 C  py               26      0.158437   6 C  s         
+    25     -0.154763   6 C  s                40      0.144407  10 C  s         
+    41     -0.144543  10 C  s                12      0.117425   2 C  px        
+    34      0.103549   7 H  s                49     -0.098725  11 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.327649D-01
-              MO Center=  3.5D-01,  2.5D-01,  3.8D-04, r^2= 3.6D+00
+ Vector    8  Occ=2.000000D+00  E=-5.327726D-01
+              MO Center=  3.5D-01,  2.5D-01,  3.2D-04, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.469739   2 C  s                45     -0.326188  10 C  s         
-    30     -0.298907   6 C  s                43     -0.176686  10 C  py        
-     6     -0.167175   1 C  s         
+    15      0.469713   2 C  s                45     -0.326191  10 C  s         
+    30     -0.298907   6 C  s                43     -0.176709  10 C  py        
+     6     -0.167169   1 C  s                 3      0.118740   1 C  px        
+    49     -0.118955  11 H  s                51     -0.119243  12 H  s         
+    27     -0.116318   6 C  px               34     -0.108643   7 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.747059D-01
+ Vector    9  Occ=2.000000D+00  E=-4.747096D-01
               MO Center= -1.2D-01, -1.1D-01, -5.3D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.182764   1 C  px               42     -0.156686  10 C  px        
-    12     -0.153703   2 C  px               16     -0.151081   2 C  px        
+     3      0.182773   1 C  px               42     -0.156706  10 C  px        
+    12     -0.153697   2 C  px               16     -0.151078   2 C  px        
+    15      0.148711   2 C  s                 6     -0.146019   1 C  s         
+    14      0.146329   2 C  pz               19     -0.129031   3 H  s         
+    49      0.118158  11 H  s                28     -0.112704   6 C  py        
 
- Vector   10  Occ=2.000000D+00  E=-4.478381D-01
+ Vector   10  Occ=2.000000D+00  E=-4.478392D-01
               MO Center=  7.8D-02, -1.4D-01,  1.5D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.212615   1 C  py               27      0.201765   6 C  px        
-    30      0.189405   6 C  s                13      0.155358   2 C  py        
-    42     -0.152266  10 C  px        
+     4      0.212603   1 C  py               27      0.201769   6 C  px        
+    30      0.189425   6 C  s                13      0.155362   2 C  py        
+    42     -0.152280  10 C  px                8      0.149969   1 C  py        
+    23     -0.142571   5 H  s                51     -0.136615  12 H  s         
+    12     -0.133468   2 C  px               43     -0.129774  10 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.321436D-01
+ Vector   11  Occ=2.000000D+00  E=-4.321461D-01
               MO Center= -5.6D-01, -4.4D-01,  5.2D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.261295   1 C  pz                9      0.203500   1 C  pz        
-    28      0.164412   6 C  py               19     -0.160979   3 H  s         
+     5      0.261297   1 C  pz                9      0.203500   1 C  pz        
+    28      0.164405   6 C  py               19     -0.160978   3 H  s         
+    20     -0.146243   3 H  s                21      0.139957   4 H  s         
+    14      0.122760   2 C  pz               22      0.113297   4 H  s         
+    13      0.112655   2 C  py               32      0.108740   6 C  py        
 
- Vector   12  Occ=2.000000D+00  E=-3.800221D-01
+ Vector   12  Occ=2.000000D+00  E=-3.800256D-01
               MO Center= -2.2D-01, -4.7D-01,  1.9D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.182688   1 C  pz               43     -0.177357  10 C  py        
-    23      0.176154   5 H  s                27      0.176334   6 C  px        
-    24      0.175004   5 H  s                28     -0.162543   6 C  py        
-    13      0.155483   2 C  py               12     -0.154235   2 C  px        
-     9      0.152124   1 C  pz        
+     5      0.182702   1 C  pz               43     -0.177346  10 C  py        
+    23      0.176117   5 H  s                27      0.176283   6 C  px        
+    24      0.174968   5 H  s                28     -0.162629   6 C  py        
+    13      0.155450   2 C  py               12     -0.154235   2 C  px        
+     9      0.152132   1 C  pz                4     -0.135752   1 C  py        
 
- Vector   13  Occ=2.000000D+00  E=-3.741919D-01
+ Vector   13  Occ=2.000000D+00  E=-3.741953D-01
               MO Center=  2.5D-01,  9.0D-02,  1.2D-01, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.238347  10 C  px               28     -0.196848   6 C  py        
-     4      0.190018   1 C  py               46      0.176315  10 C  px        
-     8      0.152323   1 C  py        
+    42      0.238359  10 C  px               28     -0.196778   6 C  py        
+     4      0.190104   1 C  py               46      0.176321  10 C  px        
+     8      0.152393   1 C  py               34      0.148185   7 H  s         
+    51      0.148305  12 H  s                36     -0.144802   8 H  s         
+    32     -0.143794   6 C  py               49     -0.142445  11 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.576060D-01
+ Vector   14  Occ=2.000000D+00  E=-3.576109D-01
               MO Center=  7.7D-02,  1.3D-01, -2.4D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.223945   1 C  px               12     -0.216905   2 C  px        
-    42      0.194829  10 C  px                7      0.177836   1 C  px        
-    27      0.165285   6 C  px               46      0.155402  10 C  px        
-    52      0.154051  12 H  s         
+     3      0.223957   1 C  px               12     -0.216903   2 C  px        
+    42      0.194782  10 C  px                7      0.177844   1 C  px        
+    27      0.165307   6 C  px               46      0.155371  10 C  px        
+    52      0.153998  12 H  s                37      0.149960   8 H  s         
+    16     -0.147598   2 C  px               39     -0.140552   9 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.439214D-01
+ Vector   15  Occ=2.000000D+00  E=-3.439219D-01
               MO Center=  2.5D-02, -5.2D-02, -1.5D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.247438   2 C  py               39     -0.195135   9 H  s         
-    17      0.188788   2 C  py               43     -0.187244  10 C  py        
-    20      0.161362   3 H  s                44      0.160651  10 C  pz        
+    13      0.247442   2 C  py               39     -0.195109   9 H  s         
+    17      0.188786   2 C  py               43     -0.187268  10 C  py        
+    20      0.161355   3 H  s                44      0.160641  10 C  pz        
+     4     -0.149491   1 C  py               19      0.148849   3 H  s         
+    29      0.149269   6 C  pz                5     -0.136667   1 C  pz        
 
- Vector   16  Occ=2.000000D+00  E=-1.620084D-01
+ Vector   16  Occ=2.000000D+00  E=-1.620139D-01
               MO Center=  7.1D-01,  1.7D-01, -1.7D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.427958  10 C  pz               33      0.391822   6 C  pz        
-    44     -0.319369  10 C  pz               29      0.287537   6 C  pz        
-    32      0.223668   6 C  py               28      0.191852   6 C  py        
-    18      0.163441   2 C  pz               39      0.154982   9 H  s         
+    48     -0.427978  10 C  pz               33      0.391785   6 C  pz        
+    44     -0.319388  10 C  pz               29      0.287514   6 C  pz        
+    32      0.223659   6 C  py               28      0.191852   6 C  py        
+    18      0.163482   2 C  pz               39      0.154974   9 H  s         
+    45      0.139752  10 C  s                14      0.124879   2 C  pz        
 
- Vector   17  Occ=0.000000D+00  E=-2.430874D-02
+ Vector   17  Occ=0.000000D+00  E=-2.432029D-02
               MO Center=  4.5D-01,  3.0D-01, -7.2D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.805963   9 H  s                45     -0.504381  10 C  s         
-    48      0.446467  10 C  pz               33      0.305668   6 C  pz        
-    30     -0.279466   6 C  s                44      0.273401  10 C  pz        
-    38      0.246725   9 H  s                29      0.218342   6 C  pz        
-    50      0.199991  11 H  s                47      0.160947  10 C  py        
+    39      0.805858   9 H  s                45     -0.504434  10 C  s         
+    48      0.446428  10 C  pz               33      0.305766   6 C  pz        
+    30     -0.279474   6 C  s                44      0.273389  10 C  pz        
+    38      0.246715   9 H  s                29      0.218394   6 C  pz        
+    50      0.200024  11 H  s                47      0.160942  10 C  py        
 
- Vector   18  Occ=0.000000D+00  E= 3.373894D-02
+ Vector   18  Occ=0.000000D+00  E= 3.375196D-02
               MO Center=  2.5D-01, -3.0D-01, -3.5D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.792615   2 C  pz               39      0.778200   9 H  s         
-    20      0.503619   3 H  s                15     -0.401065   2 C  s         
-    14      0.391063   2 C  pz               33     -0.362701   6 C  pz        
-    32     -0.193322   6 C  py                6     -0.192071   1 C  s         
-     9      0.180690   1 C  pz               30      0.165135   6 C  s         
+    18      0.792640   2 C  pz               39      0.778418   9 H  s         
+    20      0.503680   3 H  s                15     -0.401216   2 C  s         
+    14      0.391044   2 C  pz               33     -0.362687   6 C  pz        
+    32     -0.193304   6 C  py                6     -0.192111   1 C  s         
+     9      0.180720   1 C  pz               30      0.165075   6 C  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.284568D-01
+ Vector   19  Occ=0.000000D+00  E= 1.284558D-01
               MO Center= -3.6D-01, -1.8D-01,  2.7D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.448162   1 C  s                22     -0.872930   4 H  s         
-    24     -0.860956   5 H  s                52     -0.668914  12 H  s         
-    37     -0.642352   8 H  s                45      0.603885  10 C  s         
-    30      0.590129   6 C  s                47      0.509260  10 C  py        
-    20     -0.486011   3 H  s                50     -0.475641  11 H  s         
+     6      1.448100   1 C  s                22     -0.872976   4 H  s         
+    24     -0.860864   5 H  s                52     -0.669001  12 H  s         
+    37     -0.642314   8 H  s                45      0.603974  10 C  s         
+    30      0.590046   6 C  s                47      0.509321  10 C  py        
+    20     -0.485978   3 H  s                50     -0.475722  11 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.619478D-01
-              MO Center= -1.0D+00, -3.5D-02,  3.3D-01, r^2= 4.6D+00
+ Vector   20  Occ=0.000000D+00  E= 1.619422D-01
+              MO Center= -1.0D+00, -3.4D-02,  3.3D-01, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.135860   4 H  s                24     -1.052869   5 H  s         
-    50      0.814567  11 H  s                 8     -0.792135   1 C  py        
-     7      0.647972   1 C  px               46      0.620377  10 C  px        
-    52     -0.579281  12 H  s                47     -0.341886  10 C  py        
-    35     -0.235256   7 H  s                 4     -0.216331   1 C  py        
+    22      1.135504   4 H  s                24     -1.052447   5 H  s         
+    50      0.815183  11 H  s                 8     -0.791618   1 C  py        
+     7      0.648232   1 C  px               46      0.620878  10 C  px        
+    52     -0.579834  12 H  s                47     -0.341859  10 C  py        
+    35     -0.234583   7 H  s                 4     -0.216192   1 C  py        
 
- Vector   21  Occ=0.000000D+00  E= 1.664279D-01
+ Vector   21  Occ=0.000000D+00  E= 1.664270D-01
               MO Center=  3.8D-01, -1.1D-01,  2.6D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.919273   7 H  s                37     -0.843237   8 H  s         
-    50      0.733945  11 H  s                 8      0.627530   1 C  py        
-    52     -0.615310  12 H  s                32      0.572733   6 C  py        
-    46      0.572506  10 C  px               24      0.522740   5 H  s         
-    15     -0.482632   2 C  s                 6      0.447645   1 C  s         
+    35      0.919405   7 H  s                37     -0.843103   8 H  s         
+    50      0.733427  11 H  s                 8      0.628192   1 C  py        
+    52     -0.614825  12 H  s                32      0.572829   6 C  py        
+    46      0.572047  10 C  px               24      0.523650   5 H  s         
+    15     -0.482533   2 C  s                 6      0.447641   1 C  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.783400D-01
+ Vector   22  Occ=0.000000D+00  E= 1.783364D-01
               MO Center= -4.2D-01, -2.1D-01, -2.3D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.778703   1 C  s                20     -1.187791   3 H  s         
-    45     -0.846427  10 C  s                52      0.667939  12 H  s         
-    30     -0.661096   6 C  s                50      0.640962  11 H  s         
-    37      0.631123   8 H  s                22     -0.590941   4 H  s         
-    15     -0.526756   2 C  s                24     -0.513445   5 H  s         
+     6      1.778700   1 C  s                20     -1.187728   3 H  s         
+    45     -0.846680  10 C  s                52      0.668178  12 H  s         
+    30     -0.660777   6 C  s                50      0.641050  11 H  s         
+    37      0.631028   8 H  s                22     -0.591012   4 H  s         
+    15     -0.526716   2 C  s                24     -0.513508   5 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.032963D-01
+ Vector   23  Occ=0.000000D+00  E= 2.032924D-01
               MO Center= -3.5D-01,  3.3D-01, -1.7D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.615054  10 C  s                20     -1.013328   3 H  s         
-     9     -0.898813   1 C  pz               52     -0.885905  12 H  s         
-    50     -0.880255  11 H  s                15     -0.739945   2 C  s         
-    22      0.596744   4 H  s                30     -0.572811   6 C  s         
-    24      0.531405   5 H  s                35      0.456057   7 H  s         
+    45      1.615016  10 C  s                20     -1.013319   3 H  s         
+     9     -0.898722   1 C  pz               52     -0.885814  12 H  s         
+    50     -0.880202  11 H  s                15     -0.740220   2 C  s         
+    22      0.596587   4 H  s                30     -0.573231   6 C  s         
+    24      0.531205   5 H  s                35      0.456333   7 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.071562D-01
+ Vector   24  Occ=0.000000D+00  E= 2.071610D-01
               MO Center=  3.7D-01, -6.9D-01,  2.8D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.698575   6 C  s                35     -1.006678   7 H  s         
-    37     -0.921244   8 H  s                20     -0.892999   3 H  s         
-     9     -0.826807   1 C  pz               24      0.687550   5 H  s         
-    45     -0.656959  10 C  s                22      0.498179   4 H  s         
-    52      0.452291  12 H  s                16     -0.359797   2 C  px        
+    30      1.698599   6 C  s                35     -1.006630   7 H  s         
+    37     -0.921315   8 H  s                20     -0.893087   3 H  s         
+     9     -0.826913   1 C  pz               24      0.687656   5 H  s         
+    45     -0.656519  10 C  s                22      0.498319   4 H  s         
+    52      0.452060  12 H  s                16     -0.359878   2 C  px        
 
- Vector   25  Occ=0.000000D+00  E= 2.458346D-01
+ Vector   25  Occ=0.000000D+00  E= 2.458335D-01
               MO Center= -3.5D-01, -1.1D-01,  1.4D-01, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.745928   2 C  s                 6     -1.136099   1 C  s         
-     7     -1.016416   1 C  px               30     -0.886338   6 C  s         
-    45     -0.750137  10 C  s                47      0.617527  10 C  py        
-    16     -0.605992   2 C  px               46      0.567207  10 C  px        
-     8     -0.554008   1 C  py               31      0.542541   6 C  px        
+    15      2.745572   2 C  s                 6     -1.136086   1 C  s         
+     7     -1.016700   1 C  px               30     -0.886380   6 C  s         
+    45     -0.749702  10 C  s                47      0.617237  10 C  py        
+    16     -0.605969   2 C  px               46      0.567993  10 C  px        
+     8     -0.553380   1 C  py               31      0.542034   6 C  px        
 
- Vector   26  Occ=0.000000D+00  E= 2.489981D-01
+ Vector   26  Occ=0.000000D+00  E= 2.489961D-01
               MO Center=  4.6D-01,  1.0D-01,  2.8D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.067643   7 H  s                52      0.958909  12 H  s         
-    37     -0.931546   8 H  s                50     -0.879650  11 H  s         
-    46     -0.861686  10 C  px               22      0.754910   4 H  s         
-    32      0.732678   6 C  py               24     -0.716736   5 H  s         
-     8     -0.664361   1 C  py               45     -0.450044  10 C  s         
+    35      1.068193   7 H  s                52      0.958394  12 H  s         
+    37     -0.931543   8 H  s                50     -0.879050  11 H  s         
+    46     -0.861061  10 C  px               22      0.755000   4 H  s         
+    32      0.732643   6 C  py               24     -0.716542   5 H  s         
+     8     -0.664855   1 C  py               45     -0.450843  10 C  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.540900D-01
+ Vector   27  Occ=0.000000D+00  E= 3.540875D-01
               MO Center=  3.4D-01,  2.2D-01, -1.3D-03, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      1.689274   2 C  px               17      1.638478   2 C  py        
-    47      1.511484  10 C  py               45     -1.433147  10 C  s         
-    15      1.394056   2 C  s                32     -1.367706   6 C  py        
-     7      1.133796   1 C  px               35     -0.946344   7 H  s         
-    37      0.937216   8 H  s                 6      0.932318   1 C  s         
+    16      1.689079   2 C  px               17      1.638634   2 C  py        
+    47      1.511468  10 C  py               45     -1.433119  10 C  s         
+    15      1.393745   2 C  s                32     -1.367698   6 C  py        
+     7      1.133837   1 C  px               35     -0.946483   7 H  s         
+    37      0.937370   8 H  s                 6      0.932316   1 C  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.057777D-01
+ Vector   28  Occ=0.000000D+00  E= 4.057852D-01
               MO Center=  8.5D-01, -3.1D-01,  1.7D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.259687   6 C  s                31      2.160556   6 C  px        
-    16      2.074719   2 C  px               17     -1.857969   2 C  py        
-    15      1.280953   2 C  s                47     -1.009604  10 C  py        
-    32     -0.836432   6 C  py               45      0.840083  10 C  s         
-    46     -0.820834  10 C  px                8      0.811611   1 C  py        
+    30     -2.259875   6 C  s                31      2.160643   6 C  px        
+    16      2.074925   2 C  px               17     -1.857763   2 C  py        
+    15      1.281354   2 C  s                47     -1.009393  10 C  py        
+    32     -0.836567   6 C  py               45      0.839882  10 C  s         
+    46     -0.820823  10 C  px                8      0.811621   1 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.477504D-01
+ Vector   29  Occ=0.000000D+00  E= 6.477468D-01
               MO Center= -4.2D-01, -8.9D-02, -2.7D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.620048   1 C  py                4     -0.460895   1 C  py        
-    46     -0.459772  10 C  px               31      0.420701   6 C  px        
-    27     -0.394649   6 C  px               23      0.384388   5 H  s         
-    42      0.357664  10 C  px                9     -0.341261   1 C  pz        
-    21     -0.318898   4 H  s                43      0.316671  10 C  py        
+     8      0.620050   1 C  py                4     -0.460912   1 C  py        
+    46     -0.459861  10 C  px               31      0.420627   6 C  px        
+    27     -0.394590   6 C  px               23      0.384382   5 H  s         
+    42      0.357722  10 C  px                9     -0.341337   1 C  pz        
+    21     -0.318860   4 H  s                43      0.316679  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.695966D-01
+              MO Center= -3.8D-01, -3.9D-01, -5.5D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.900220   1 C  px               32     -0.645772   6 C  py        
+     3     -0.611139   1 C  px               46     -0.517360  10 C  px        
+    47      0.516300  10 C  py                9     -0.496909   1 C  pz        
+    16      0.457244   2 C  px               39      0.407382   9 H  s         
+    28      0.356275   6 C  py                6      0.322430   1 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.044689D-01
+              MO Center= -4.2D-01, -2.3D-01,  8.5D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.808518   1 C  px               15     -0.791230   2 C  s         
+     8      0.668764   1 C  py                3     -0.515215   1 C  px        
+    47     -0.514547  10 C  py               16      0.487889   2 C  px        
+     9      0.403473   1 C  pz                4     -0.379942   1 C  py        
+    43      0.362561  10 C  py               44     -0.351801  10 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.373619D-01
+              MO Center= -2.2D-02,  2.1D-01,  8.0D-03, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.870661  10 C  py               39      0.771754   9 H  s         
+     9      0.625462   1 C  pz               14     -0.477354   2 C  pz        
+    43     -0.462717  10 C  py               16     -0.399123   2 C  px        
+     5     -0.380685   1 C  pz               15      0.376124   2 C  s         
+    18      0.322624   2 C  pz               49     -0.311013  11 H  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.759711D-01
+              MO Center=  2.2D-01,  6.1D-01, -2.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.849247  10 C  pz               44     -0.781868  10 C  pz        
+    39      0.746772   9 H  s                 9     -0.633122   1 C  pz        
+    38     -0.420744   9 H  s                18      0.385456   2 C  pz        
+    36     -0.336721   8 H  s                31      0.323251   6 C  px        
+    19     -0.273488   3 H  s                 5      0.253948   1 C  pz        
+
+ Vector   34  Occ=0.000000D+00  E= 7.911643D-01
+              MO Center=  7.8D-01, -3.6D-01,  1.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29      0.704544   6 C  pz               33     -0.681699   6 C  pz        
+     9      0.606247   1 C  pz               28      0.524401   6 C  py        
+    32     -0.489854   6 C  py               16     -0.353787   2 C  px        
+    44     -0.315072  10 C  pz               48      0.304487  10 C  pz        
+     5     -0.277586   1 C  pz               51      0.263491  12 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.041410D-01
+              MO Center=  6.3D-01,  2.3D-01, -2.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.056046   2 C  pz               33     -0.823928   6 C  pz        
+    48     -0.686663  10 C  pz               29      0.536387   6 C  pz        
+     9     -0.521969   1 C  pz               14     -0.498812   2 C  pz        
+    44      0.491918  10 C  pz               16      0.472477   2 C  px        
+    47     -0.454770  10 C  py               15     -0.415255   2 C  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.301197D-01
+              MO Center=  5.7D-01,  3.2D-02,  2.8D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.993001   2 C  py               47      0.917633  10 C  py        
+    18     -0.624903   2 C  pz               13     -0.563419   2 C  py        
+    31     -0.558985   6 C  px               34      0.532153   7 H  s         
+    49     -0.387930  11 H  s                14      0.358567   2 C  pz        
+    43     -0.349479  10 C  py               33     -0.335428   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.497011D-01
+              MO Center= -5.7D-02, -3.4D-01,  1.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.161611   2 C  px                7      0.842386   1 C  px        
+    12     -0.712387   2 C  px               18     -0.668402   2 C  pz        
+    31      0.557084   6 C  px                8      0.474012   1 C  py        
+    17      0.443293   2 C  py               39     -0.407207   9 H  s         
+    27     -0.394944   6 C  px               36     -0.361078   8 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.254467D-01
+              MO Center= -2.3D-01, -7.7D-02, -2.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.436384   2 C  py                8     -1.134791   1 C  py        
+    39     -0.742590   9 H  s                30      0.729301   6 C  s         
+    22      0.716964   4 H  s                45     -0.656249  10 C  s         
+    38      0.600223   9 H  s                 7      0.574974   1 C  px        
+     4      0.513895   1 C  py               50      0.515924  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.548161D-01
+              MO Center= -2.8D-01, -3.2D-01, -8.4D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.364142   2 C  px                8      1.307408   1 C  py        
+    30     -1.123548   6 C  s                17     -1.098315   2 C  py        
+    24      0.871805   5 H  s                45      0.806998  10 C  s         
+     7     -0.741662   1 C  px               46     -0.708152  10 C  px        
+    22     -0.688762   4 H  s                39     -0.554487   9 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 1.000399D+00
+              MO Center=  3.4D-02,  8.0D-02, -1.3D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.227123  10 C  px                9     -0.996700   1 C  pz        
+    16     -0.910244   2 C  px               52     -0.894980  12 H  s         
+    20     -0.847616   3 H  s                37     -0.748260   8 H  s         
+    50      0.685973  11 H  s                 6     -0.674498   1 C  s         
+    18      0.675358   2 C  pz               42     -0.608311  10 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.035538D+00
+              MO Center= -3.2D-01,  8.7D-02, -1.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.252853  10 C  px               50      1.004580  11 H  s         
+    20      0.883551   3 H  s                32      0.837169   6 C  py        
+    16     -0.827385   2 C  px                6     -0.727553   1 C  s         
+    17     -0.671760   2 C  py               35      0.664557   7 H  s         
+    52     -0.607548  12 H  s                19     -0.559978   3 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.065406D+00
+              MO Center= -5.1D-01, -2.6D-01,  1.9D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.107617   6 C  py               22      1.100341   4 H  s         
+    35      0.915317   7 H  s                21     -0.715529   4 H  s         
+    37     -0.700709   8 H  s                50     -0.665968  11 H  s         
+    46     -0.611454  10 C  px               20     -0.582879   3 H  s         
+    17     -0.525451   2 C  py               28     -0.513287   6 C  py        
+
+ Vector   43  Occ=0.000000D+00  E= 1.075603D+00
+              MO Center=  2.1D-01, -5.2D-01,  1.3D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      1.002884   8 H  s                35     -0.851550   7 H  s         
+    46      0.780974  10 C  px               20     -0.692396   3 H  s         
+    24      0.684269   5 H  s                31     -0.650920   6 C  px        
+    32     -0.644728   6 C  py               33      0.585012   6 C  pz        
+    52     -0.562270  12 H  s                18     -0.550352   2 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.090254D+00
+              MO Center= -7.9D-01, -8.7D-01,  3.8D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.951203   5 H  s                24     -0.796889   5 H  s         
+    32     -0.766353   6 C  py               46      0.643931  10 C  px        
+    31     -0.580130   6 C  px               21     -0.570102   4 H  s         
+    37      0.515765   8 H  s                17     -0.424676   2 C  py        
+    30     -0.415036   6 C  s                 8      0.378677   1 C  py        
+
+ Vector   45  Occ=0.000000D+00  E= 1.130232D+00
+              MO Center=  1.0D+00,  7.3D-01, -8.4D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.467570   2 C  py               47      1.299618  10 C  py        
+    52     -1.044520  12 H  s                31     -0.968498   6 C  px        
+    37      0.816501   8 H  s                51      0.812227  12 H  s         
+    35      0.701453   7 H  s                50     -0.669409  11 H  s         
+    32      0.659055   6 C  py               16     -0.585829   2 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.135816D+00
+              MO Center= -5.2D-01, -2.4D-01,  1.7D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.926261   2 C  px               24      0.849280   5 H  s         
+     7      0.803905   1 C  px               22      0.747817   4 H  s         
+     9     -0.672024   1 C  pz               35     -0.635063   7 H  s         
+    17      0.623162   2 C  py               32     -0.581292   6 C  py        
+    47      0.548481  10 C  py               31      0.529979   6 C  px        
+
+ Vector   47  Occ=0.000000D+00  E= 1.219162D+00
+              MO Center=  1.1D-01,  3.8D-01, -1.8D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.589009   2 C  px               17     -1.805667   2 C  py        
+    30     -1.793749   6 C  s                46     -1.482108  10 C  px        
+    31      1.250886   6 C  px               45      0.944423  10 C  s         
+     6      0.702355   1 C  s                18      0.702939   2 C  pz        
+    49     -0.672659  11 H  s                51      0.589551  12 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.483561D+00
+              MO Center=  3.3D-01, -4.3D-01, -5.6D-03, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.609407   2 C  px               17      2.302639   2 C  py        
+    45     -1.719990  10 C  s                32     -1.702081   6 C  py        
+     6      1.260676   1 C  s                31     -0.969017   6 C  px        
+    33      0.864734   6 C  pz               46     -0.846487  10 C  px        
+     7      0.825578   1 C  px               30     -0.815206   6 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.521739D+00
+              MO Center=  6.4D-01, -3.0D-01,  1.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.581314   6 C  s                 6      1.604642   1 C  s         
+    26     -1.358431   6 C  s                18     -1.055836   2 C  pz        
+    17      1.034022   2 C  py               41     -0.797455  10 C  s         
+    35     -0.788801   7 H  s                 2     -0.642991   1 C  s         
+    45      0.541570  10 C  s                31     -0.494937   6 C  px        
+
+ Vector   50  Occ=0.000000D+00  E= 1.653646D+00
+              MO Center=  4.8D-01,  7.2D-01, -8.0D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      3.629592  10 C  s                30     -2.358343   6 C  s         
+    41     -1.634096  10 C  s                17     -1.544549   2 C  py        
+    26      1.016989   6 C  s                16      0.890805   2 C  px        
+    15     -0.723436   2 C  s                 6      0.636890   1 C  s         
+    47     -0.614106  10 C  py               52     -0.612692  12 H  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.868715D+00
+              MO Center= -3.7D-01, -3.5D-01,  5.9D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.100178   1 C  s                30     -2.614667   6 C  s         
+    16      2.557751   2 C  px               45     -2.430771  10 C  s         
+    15      2.006214   2 C  s                 2     -1.594615   1 C  s         
+    17      1.431459   2 C  py               32     -1.156706   6 C  py        
+    26      0.778476   6 C  s                47      0.722275  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.143463D+00
+              MO Center= -1.3D-01, -2.6D-01, -1.2D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.234511   2 C  s                 6     -2.966278   1 C  s         
+    30     -2.061958   6 C  s                11     -1.892499   2 C  s         
+    45     -1.116593  10 C  s                 2      1.092225   1 C  s         
+     7     -0.673043   1 C  px               32     -0.647692   6 C  py        
+    38     -0.588687   9 H  s                18     -0.554120   2 C  pz        
 
 
  center of mass
  --------------
- x =   0.11621515 y =  -0.13081036 z =   0.03940064
+ x =   0.11621954 y =  -0.13081328 z =   0.03938090
 
  moments of inertia (a.u.)
  ------------------
-         197.007825515287         -14.832204402534          -6.603593482274
-         -14.832204402534         227.248769747685          49.746626454802
-          -6.603593482274          49.746626454802         365.377414872515
+         197.007800143434         -14.832503772316          -6.605421786575
+         -14.832503772316         227.249474028342          49.747850511884
+          -6.605421786575          49.747850511884         365.376250493902
 
      Multipole analysis of the density
      ---------------------------------
@@ -52554,19 +85886,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.349202     -1.633449     -1.633449      2.917695
-     1   0 1 0     -0.127805      2.178066      2.178066     -4.483938
-     1   0 0 1     -0.049525     -0.518727     -0.518727      0.987928
+     1   1 0 0     -0.348844     -1.633326     -1.633326      2.917807
+     1   0 1 0     -0.128382      2.177815      2.177815     -4.484013
+     1   0 0 1     -0.049204     -0.518315     -0.518315      0.987425
 
-     2   2 0 0    -19.648321    -73.961150    -73.961150    128.273979
-     2   1 1 0      0.860855     -4.807026     -4.807026     10.474907
-     2   1 0 1     -0.469109     -1.969347     -1.969347      3.469584
-     2   0 2 0    -20.464536    -64.189437    -64.189437    107.914338
-     2   0 1 1      0.376422     15.311989     15.311989    -30.247557
-     2   0 0 2    -20.944934    -21.797721    -21.797721     22.650508
+     2   2 0 0    -19.647355    -73.960569    -73.960569    128.273783
+     2   1 1 0      0.860135     -4.807453     -4.807453     10.475041
+     2   1 0 1     -0.469012     -1.969744     -1.969744      3.470476
+     2   0 2 0    -20.464697    -64.189267    -64.189267    107.913837
+     2   0 1 1      0.376901     15.312398     15.312398    -30.247895
+     2   0 0 2    -20.945189    -21.797958    -21.797958     22.650727
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -52587,28 +85980,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.347127  -1.421518   0.307881   -0.000868   0.001988  -0.001594
-   2 C       0.225986  -0.128964   0.098772   -0.008794   0.013453  -0.006001
-   3 H      -2.867877  -2.227448  -1.524319    0.001775   0.000458  -0.000199
-   4 H      -3.841627  -0.103008   0.854640   -0.001878  -0.001866  -0.001420
-   5 H      -2.262088  -2.953401   1.679766    0.000174   0.002047  -0.002096
-   6 C       2.450648  -1.387546   0.605739   -0.002897   0.000758  -0.019039
-   7 H       2.444080  -3.003403   1.816768   -0.002247   0.016280   0.005591
-   8 H       4.177775  -0.307980   0.399312   -0.004231   0.003444  -0.002664
-   9 H       0.860697  -0.094873  -2.433779    0.020522  -0.044319  -0.010954
-  10 C       0.270992   2.465238  -0.808590   -0.003804   0.003336   0.019375
-  11 H      -1.308083   3.685564  -0.276769    0.003230   0.005885   0.018905
-  12 H       2.111826   3.357352  -0.750502   -0.000983  -0.001463   0.000097
+   1 C      -2.347120  -1.421524   0.307858   -0.000872   0.001985  -0.001599
+   2 C       0.226005  -0.128993   0.098710   -0.008795   0.013459  -0.006019
+   3 H      -2.867895  -2.227452  -1.524327    0.001778   0.000459  -0.000194
+   4 H      -3.841609  -0.102995   0.854641   -0.001879  -0.001866  -0.001419
+   5 H      -2.262078  -2.953391   1.679759    0.000175   0.002044  -0.002092
+   6 C       2.450655  -1.387521   0.605776   -0.002889   0.000752  -0.019043
+   7 H       2.444072  -3.003396   1.816752   -0.002248   0.016280   0.005598
+   8 H       4.177766  -0.307974   0.399312   -0.004233   0.003443  -0.002663
+   9 H       0.860677  -0.094886  -2.433717    0.020516  -0.044308  -0.010943
+  10 C       0.270981   2.465233  -0.808642   -0.003800   0.003334   0.019379
+  11 H      -1.308079   3.685566  -0.276707    0.003232   0.005882   0.018898
+  12 H       2.111828   3.357346  -0.750496   -0.000984  -0.001465   0.000096
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     6
- neb: final energy  -156.20725254467237     
+ neb: final energy  -156.20725355366415     
  neb: running bead                     7
 
                                  NWChem DFT Module
@@ -52618,6 +86011,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -52634,9 +86037,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -52665,7 +86068,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -52677,316 +86080,571 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    359.8
-   Time prior to 1st pass:    359.8
+   Time after variat. SCF:     62.5
+   Time prior to 1st pass:     62.5
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215554
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.950D+05 #integrals = 8.897D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1149533
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2759317555 -2.77D+02  5.92D-04  5.58D-04   360.6
- d= 0,ls=0.0,diis     2   -156.2760524948 -1.21D-04  1.80D-04  2.56D-05   360.9
- d= 0,ls=0.0,diis     3   -156.2760526310 -1.36D-07  8.93D-05  3.02D-05   361.3
- d= 0,ls=0.0,diis     4   -156.2760565214 -3.89D-06  1.73D-05  5.91D-07   361.6
- d= 0,ls=0.0,diis     5   -156.2760565958 -7.44D-08  7.32D-06  1.29D-07   361.9
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2760566122 -1.64D-08  2.33D-06  1.59D-08   362.2
- d= 0,ls=0.0,diis     7   -156.2760566145 -2.26D-09  6.84D-07  3.10D-10   362.5
+ d= 0,ls=0.0,diis     1   -156.2759306289 -2.77D+02  5.91D-04  5.58D-04    62.6
+ d= 0,ls=0.0,diis     2   -156.2760513566 -1.21D-04  1.77D-04  2.54D-05    62.6
+ d= 0,ls=0.0,diis     3   -156.2760515765 -2.20D-07  8.71D-05  2.94D-05    62.7
+ d= 0,ls=0.0,diis     4   -156.2760553525 -3.78D-06  1.65D-05  4.99D-07    62.7
+ d= 0,ls=0.0,diis     5   -156.2760554225 -7.00D-08  6.15D-06  7.11D-08    62.7
 
 
-         Total DFT energy =     -156.276056614452
-      One electron energy =     -447.302695488699
-           Coulomb energy =      194.873181197234
-    Exchange-Corr. energy =      -24.554553369341
- Nuclear repulsion energy =      120.708011046354
+         Total DFT energy =     -156.276055422493
+      One electron energy =     -447.302652157920
+           Coulomb energy =      194.873009764796
+    Exchange-Corr. energy =      -24.554546275967
+ Nuclear repulsion energy =      120.708133246599
 
- Numeric. integr. density =       32.000030368379
+ Numeric. integr. density =       32.000030372473
 
-     Total iterative time =      2.6s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.008677D+01
+ Vector    1  Occ=2.000000D+00  E=-1.013781D+01
+              MO Center=  1.3D-01, -1.0D-01,  1.5D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985816   2 C  s                11      0.112678   2 C  s         
+    15     -0.101591   2 C  s                30      0.032596   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.012996D+01
+              MO Center=  1.7D-01,  1.2D+00, -5.3D-01, r^2= 3.3D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.985584  10 C  s                41      0.110399  10 C  s         
+    45     -0.083821  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011932D+01
+              MO Center= -1.2D+00, -7.6D-01,  1.8D-01, r^2= 3.3D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.985809   1 C  s                 2      0.112478   1 C  s         
+     6     -0.094476   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.008674D+01
               MO Center=  1.3D+00, -7.2D-01,  4.1D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985480   6 C  s         
+    25      0.985480   6 C  s                26      0.107177   6 C  s         
+    30     -0.082605   6 C  s                15      0.025133   2 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.282734D-01
-              MO Center=  1.4D-01, -1.4D-02, -3.6D-02, r^2= 1.6D+00
+ Vector    5  Occ=2.000000D+00  E=-8.282817D-01
+              MO Center=  1.4D-01, -1.3D-02, -3.6D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.391731   2 C  s                45      0.230941  10 C  s         
-     6      0.188740   1 C  s                10     -0.168471   2 C  s         
-    11      0.165161   2 C  s                30      0.154479   6 C  s         
+    15      0.391738   2 C  s                45      0.230946  10 C  s         
+     6      0.188745   1 C  s                10     -0.168472   2 C  s         
+    11      0.165162   2 C  s                30      0.154456   6 C  s         
+    40     -0.105810  10 C  s                41      0.104686  10 C  s         
+    26      0.102324   6 C  s                25     -0.093019   6 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.982223D-01
+ Vector    6  Occ=2.000000D+00  E=-6.982298D-01
               MO Center= -7.4D-01, -4.0D-01,  7.2D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.564166   1 C  s                45     -0.266387  10 C  s         
-     1     -0.184773   1 C  s                 2      0.174920   1 C  s         
+     6      0.564165   1 C  s                45     -0.266416  10 C  s         
+     1     -0.184771   1 C  s                 2      0.174919   1 C  s         
+    12     -0.137861   2 C  px               30     -0.120756   6 C  s         
+    23      0.110548   5 H  s                19      0.105427   3 H  s         
+    21      0.105872   4 H  s                40      0.090331  10 C  s         
 
  Vector    7  Occ=2.000000D+00  E=-6.705752D-01
               MO Center=  6.3D-01,  3.7D-02,  9.3D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.414235   6 C  s                45     -0.403923  10 C  s         
-    26      0.168389   6 C  s                25     -0.162763   6 C  s         
+    30      0.414230   6 C  s                45     -0.403900  10 C  s         
+    26      0.168393   6 C  s                25     -0.162768   6 C  s         
+    13     -0.149217   2 C  py               40      0.134946  10 C  s         
+    12      0.131242   2 C  px               41     -0.131631  10 C  s         
+    34      0.105778   7 H  s                49     -0.087507  11 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.227989D-01
+ Vector    8  Occ=2.000000D+00  E=-5.228000D-01
               MO Center=  3.2D-01,  2.0D-01,  2.2D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468282   2 C  s                45     -0.285173  10 C  s         
-    30     -0.268848   6 C  s                43     -0.199330  10 C  py        
-     6     -0.178957   1 C  s         
+    15      0.468273   2 C  s                45     -0.285184  10 C  s         
+    30     -0.268841   6 C  s                43     -0.199339  10 C  py        
+     6     -0.178959   1 C  s                27     -0.141094   6 C  px        
+     3      0.138667   1 C  px               51     -0.126638  12 H  s         
+    10     -0.114559   2 C  s                49     -0.108690  11 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.703927D-01
+ Vector    9  Occ=2.000000D+00  E=-4.703979D-01
               MO Center= -3.2D-02,  5.3D-02, -9.4D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.159138   1 C  px               43      0.157011  10 C  py        
+     3      0.159141   1 C  px               43      0.157012  10 C  py        
+    14      0.142578   2 C  pz               49      0.142059  11 H  s         
+    27     -0.125741   6 C  px               42     -0.126345  10 C  px        
+    19     -0.123079   3 H  s                15      0.121437   2 C  s         
+     6     -0.117094   1 C  s                 5      0.116020   1 C  pz        
 
- Vector   10  Occ=2.000000D+00  E=-4.469479D-01
+ Vector   10  Occ=2.000000D+00  E=-4.469488D-01
               MO Center=  2.0D-01, -1.7D-01,  1.7D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.207734   1 C  py               27      0.198248   6 C  px        
-    30      0.190607   6 C  s                42     -0.186999  10 C  px        
-    12     -0.174287   2 C  px        
+     4      0.207744   1 C  py               27      0.198245   6 C  px        
+    30      0.190643   6 C  s                42     -0.186995  10 C  px        
+    12     -0.174273   2 C  px                8      0.144638   1 C  py        
+    16     -0.141445   2 C  px               23     -0.141461   5 H  s         
+    51     -0.139773  12 H  s                46     -0.132983  10 C  px        
 
- Vector   11  Occ=2.000000D+00  E=-4.289021D-01
+ Vector   11  Occ=2.000000D+00  E=-4.289068D-01
               MO Center= -2.4D-01, -4.4D-01,  1.1D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.211870   6 C  py                5      0.183721   1 C  pz        
-    21      0.158615   4 H  s         
+    28      0.211871   6 C  py                5      0.183717   1 C  pz        
+    21      0.158622   4 H  s                 9      0.144934   1 C  pz        
+    32      0.142450   6 C  py               34     -0.136931   7 H  s         
+     4      0.134856   1 C  py               22      0.135380   4 H  s         
+     3     -0.127736   1 C  px               44      0.123311  10 C  pz        
 
- Vector   12  Occ=2.000000D+00  E=-3.896304D-01
+ Vector   12  Occ=2.000000D+00  E=-3.896374D-01
               MO Center= -4.8D-01, -4.0D-01, -7.0D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.280393   1 C  pz                9      0.226173   1 C  pz        
-    19     -0.185342   3 H  s                20     -0.173525   3 H  s         
-    43     -0.150421  10 C  py        
+     5      0.280403   1 C  pz                9      0.226179   1 C  pz        
+    19     -0.185345   3 H  s                20     -0.173525   3 H  s         
+    43     -0.150409  10 C  py               23      0.145452   5 H  s         
+    28     -0.141362   6 C  py               24      0.140164   5 H  s         
+    47     -0.135006  10 C  py               38      0.119773   9 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.733173D-01
+ Vector   13  Occ=2.000000D+00  E=-3.733178D-01
               MO Center= -8.0D-02, -3.1D-01,  2.5D-01, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.210551   1 C  py               27     -0.193008   6 C  px        
-    21      0.174482   4 H  s                 8      0.171873   1 C  py        
-     3     -0.168710   1 C  px               22      0.169070   4 H  s         
-    36     -0.164725   8 H  s                42      0.164609  10 C  px        
-    37     -0.159329   8 H  s         
+     4      0.210556   1 C  py               27     -0.193007   6 C  px        
+    21      0.174474   4 H  s                 8      0.171878   1 C  py        
+     3     -0.168685   1 C  px               22      0.169062   4 H  s         
+    36     -0.164728   8 H  s                42      0.164614  10 C  px        
+    37     -0.159329   8 H  s                23     -0.149016   5 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.525804D-01
+ Vector   14  Occ=2.000000D+00  E=-3.525846D-01
               MO Center=  3.6D-02,  2.8D-01, -5.1D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.241123   2 C  px               42      0.229502  10 C  px        
-     3      0.222758   1 C  px               52      0.204291  12 H  s         
-    46      0.181391  10 C  px               51      0.180912  12 H  s         
-     7      0.174880   1 C  px               27      0.155664   6 C  px        
-    16     -0.150581   2 C  px        
+    12     -0.241125   2 C  px               42      0.229509  10 C  px        
+     3      0.222756   1 C  px               52      0.204287  12 H  s         
+    46      0.181402  10 C  px               51      0.180911  12 H  s         
+     7      0.174877   1 C  px               27      0.155679   6 C  px        
+    16     -0.150584   2 C  px                4      0.142845   1 C  py        
 
- Vector   15  Occ=2.000000D+00  E=-3.253497D-01
+ Vector   15  Occ=2.000000D+00  E=-3.253515D-01
               MO Center=  1.5D-01,  1.8D-01, -1.3D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.283992   2 C  py               44      0.231664  10 C  pz        
-    17      0.215700   2 C  py               48      0.195204  10 C  pz        
-    39     -0.181862   9 H  s                29      0.171154   6 C  pz        
-    43     -0.168058  10 C  py               33      0.150644   6 C  pz        
+    13      0.283994   2 C  py               44      0.231654  10 C  pz        
+    17      0.215700   2 C  py               48      0.195194  10 C  pz        
+    39     -0.181861   9 H  s                29      0.171156   6 C  pz        
+    43     -0.168070  10 C  py               33      0.150643   6 C  pz        
+    50     -0.140018  11 H  s                35      0.129946   7 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.065035D-01
+ Vector   16  Occ=2.000000D+00  E=-2.065038D-01
               MO Center=  6.8D-01, -1.5D-01, -2.4D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.335389   6 C  pz               18      0.310567   2 C  pz        
-    29      0.289521   6 C  pz               14      0.258379   2 C  pz        
-    48     -0.257630  10 C  pz               44     -0.230542  10 C  pz        
-    32      0.209979   6 C  py               39      0.204907   9 H  s         
-    28      0.189790   6 C  py        
+    33      0.335374   6 C  pz               18      0.310589   2 C  pz        
+    29      0.289509   6 C  pz               14      0.258396   2 C  pz        
+    48     -0.257628  10 C  pz               44     -0.230540  10 C  pz        
+    32      0.209975   6 C  py               39      0.204903   9 H  s         
+    28      0.189788   6 C  py               45      0.120998  10 C  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.355162D-02
+ Vector   17  Occ=0.000000D+00  E= 3.355480D-02
               MO Center=  4.3D-01, -4.0D-01,  5.6D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.662621   2 C  pz               33     -0.515485   6 C  pz        
-    20      0.455623   3 H  s                39      0.437534   9 H  s         
-    14      0.362017   2 C  pz               32     -0.280877   6 C  py        
-    29     -0.247886   6 C  pz               17      0.207966   2 C  py        
-    30      0.189801   6 C  s                 6     -0.186063   1 C  s         
+    18      0.662613   2 C  pz               33     -0.515525   6 C  pz        
+    20      0.455621   3 H  s                39      0.437451   9 H  s         
+    14      0.362011   2 C  pz               32     -0.280885   6 C  py        
+    29     -0.247904   6 C  pz               17      0.207968   2 C  py        
+    30      0.189801   6 C  s                 6     -0.186038   1 C  s         
 
- Vector   18  Occ=0.000000D+00  E= 5.031460D-02
+ Vector   18  Occ=0.000000D+00  E= 5.030601D-02
               MO Center=  1.1D-01,  6.2D-01, -9.5D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.064538   9 H  s                45     -0.946857  10 C  s         
-    48      0.542336  10 C  pz               50      0.489389  11 H  s         
-     6     -0.314335   1 C  s                44      0.249810  10 C  pz        
-    22      0.245588   4 H  s                30     -0.231808   6 C  s         
-    20      0.223143   3 H  s                15     -0.220877   2 C  s         
+    39      1.064595   9 H  s                45     -0.946859  10 C  s         
+    48      0.542323  10 C  pz               50      0.489370  11 H  s         
+     6     -0.314336   1 C  s                44      0.249805  10 C  pz        
+    22      0.245563   4 H  s                30     -0.231762   6 C  s         
+    20      0.223188   3 H  s                15     -0.220854   2 C  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.337246D-01
+ Vector   19  Occ=0.000000D+00  E= 1.337241D-01
               MO Center=  3.9D-02, -2.1D-01,  2.1D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.379819   1 C  s                24     -0.930371   5 H  s         
-    52     -0.842563  12 H  s                37     -0.716216   8 H  s         
-    22     -0.635173   4 H  s                30      0.631071   6 C  s         
-    31      0.487136   6 C  px               47      0.480439  10 C  py        
-    45      0.469293  10 C  s                35     -0.456081   7 H  s         
+     6      1.379927   1 C  s                24     -0.930411   5 H  s         
+    52     -0.842586  12 H  s                37     -0.716129   8 H  s         
+    22     -0.635246   4 H  s                30      0.630961   6 C  s         
+    31      0.487096   6 C  px               47      0.480427  10 C  py        
+    45      0.469303  10 C  s                35     -0.456004   7 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.614111D-01
+ Vector   20  Occ=0.000000D+00  E= 1.614065D-01
               MO Center= -4.3D-01,  8.3D-01, -1.1D-01, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.149804  11 H  s                22      0.911887   4 H  s         
-    46      0.881672  10 C  px               52     -0.782600  12 H  s         
-     7      0.647805   1 C  px               39     -0.526858   9 H  s         
-    47     -0.404980  10 C  py               48     -0.387028  10 C  pz        
-     8     -0.345198   1 C  py               35      0.320294   7 H  s         
+    50      1.149722  11 H  s                22      0.912181   4 H  s         
+    46      0.881609  10 C  px               52     -0.782536  12 H  s         
+     7      0.647813   1 C  px               39     -0.526890   9 H  s         
+    47     -0.405072  10 C  py               48     -0.386987  10 C  pz        
+     8     -0.345494   1 C  py               35      0.319947   7 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.687064D-01
+ Vector   21  Occ=0.000000D+00  E= 1.687058D-01
               MO Center= -7.8D-02, -7.2D-01,  5.1D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.004287   5 H  s                 8      0.921518   1 C  py        
-    35      0.891677   7 H  s                37     -0.824085   8 H  s         
-    22     -0.809232   4 H  s                32      0.630564   6 C  py        
-    33     -0.373351   6 C  pz               47      0.288890  10 C  py        
-    31      0.266425   6 C  px               45     -0.255405  10 C  s         
+    24      1.004206   5 H  s                 8      0.921438   1 C  py        
+    35      0.891733   7 H  s                37     -0.824076   8 H  s         
+    22     -0.809001   4 H  s                32      0.630543   6 C  py        
+    33     -0.373391   6 C  pz               47      0.288705  10 C  py        
+    31      0.266431   6 C  px               45     -0.255456  10 C  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.792339D-01
+ Vector   22  Occ=0.000000D+00  E= 1.792301D-01
               MO Center= -6.2D-01, -4.8D-02, -2.1D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.699252   1 C  s                20     -1.144003   3 H  s         
-    45     -0.922003  10 C  s                50      0.831720  11 H  s         
-    22     -0.722383   4 H  s                52      0.607127  12 H  s         
-    30     -0.531460   6 C  s                37      0.519452   8 H  s         
-    47     -0.497439  10 C  py               24     -0.449041   5 H  s         
+     6      1.699123   1 C  s                20     -1.144029   3 H  s         
+    45     -0.922086  10 C  s                50      0.831793  11 H  s         
+    22     -0.722208   4 H  s                52      0.607260  12 H  s         
+    30     -0.531302   6 C  s                37      0.519466   8 H  s         
+    47     -0.497542  10 C  py               24     -0.449020   5 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.007024D-01
-              MO Center=  8.3D-01,  3.3D-01,  1.0D-01, r^2= 5.7D+00
+ Vector   23  Occ=0.000000D+00  E= 2.007053D-01
+              MO Center=  8.3D-01,  3.2D-01,  9.9D-02, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -1.523201  10 C  s                30      1.410126   6 C  s         
-    52      1.014371  12 H  s                35     -0.932490   7 H  s         
-    37     -0.892158   8 H  s                50      0.762058  11 H  s         
-    15      0.536444   2 C  s                20      0.481281   3 H  s         
-    48     -0.424514  10 C  pz               17      0.389948   2 C  py        
+    45     -1.523204  10 C  s                30      1.409651   6 C  s         
+    52      1.014260  12 H  s                35     -0.932192   7 H  s         
+    37     -0.891988   8 H  s                50      0.762099  11 H  s         
+    15      0.536849   2 C  s                20      0.482011   3 H  s         
+    48     -0.424607  10 C  pz               17      0.389893   2 C  py        
 
- Vector   24  Occ=0.000000D+00  E= 2.085362D-01
-              MO Center= -7.7D-01, -8.5D-01,  7.2D-03, r^2= 4.6D+00
+ Vector   24  Occ=0.000000D+00  E= 2.085349D-01
+              MO Center= -7.7D-01, -8.5D-01,  7.6D-03, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.294441   3 H  s                 9      1.181602   1 C  pz        
-    30     -1.059236   6 C  s                24     -0.833483   5 H  s         
-    22     -0.808291   4 H  s                35      0.592057   7 H  s         
-    37      0.517197   8 H  s                15      0.447688   2 C  s         
-    39     -0.366002   9 H  s                18     -0.357177   2 C  pz        
+    20      1.294129   3 H  s                 9      1.181359   1 C  pz        
+    30     -1.060040   6 C  s                24     -0.833378   5 H  s         
+    22     -0.808282   4 H  s                35      0.592535   7 H  s         
+    37      0.517766   8 H  s                15      0.447363   2 C  s         
+    39     -0.365949   9 H  s                18     -0.357002   2 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.400565D-01
+ Vector   25  Occ=0.000000D+00  E= 2.400563D-01
               MO Center=  2.0D-01, -2.5D-01,  3.6D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.070530   7 H  s                24     -0.928703   5 H  s         
-    52      0.815052  12 H  s                22      0.783858   4 H  s         
-    46     -0.771982  10 C  px               50     -0.732015  11 H  s         
-     8     -0.695055   1 C  py               37     -0.695302   8 H  s         
-    32      0.601654   6 C  py               45     -0.603502  10 C  s         
+    35      1.070594   7 H  s                24     -0.928729   5 H  s         
+    52      0.815019  12 H  s                22      0.783752   4 H  s         
+    46     -0.771979  10 C  px               50     -0.731993  11 H  s         
+     8     -0.694934   1 C  py               37     -0.695272   8 H  s         
+    32      0.601667   6 C  py               45     -0.603495  10 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.550657D-01
+ Vector   26  Occ=0.000000D+00  E= 2.550586D-01
               MO Center= -4.2D-01, -1.4D-01,  6.5D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.856462   2 C  s                 6     -1.241745   1 C  s         
-     7     -1.078861   1 C  px               47      0.856043  10 C  py        
-    45     -0.828881  10 C  s                16     -0.732950   2 C  px        
-    30     -0.730853   6 C  s                 8     -0.587152   1 C  py        
-    46      0.440174  10 C  px               31      0.433104   6 C  px        
+    15      2.856375   2 C  s                 6     -1.241660   1 C  s         
+     7     -1.078794   1 C  px               47      0.856088  10 C  py        
+    45     -0.828905  10 C  s                16     -0.732958   2 C  px        
+    30     -0.730919   6 C  s                 8     -0.587200   1 C  py        
+    46      0.440120  10 C  px               31      0.433042   6 C  px        
 
- Vector   27  Occ=0.000000D+00  E= 3.453954D-01
-              MO Center=  4.0D-01,  5.9D-02,  7.5D-03, r^2= 4.6D+00
+ Vector   27  Occ=0.000000D+00  E= 3.453936D-01
+              MO Center=  4.0D-01,  5.9D-02,  7.6D-03, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.760646   2 C  py               45     -1.454367  10 C  s         
-    16      1.443236   2 C  px               47      1.390030  10 C  py        
-    32     -1.320616   6 C  py                7      1.164231   1 C  px        
-    37      1.156883   8 H  s                 6      1.041447   1 C  s         
-    35     -1.021673   7 H  s                15      0.805367   2 C  s         
+    17      1.760634   2 C  py               45     -1.454300  10 C  s         
+    16      1.443156   2 C  px               47      1.389976  10 C  py        
+    32     -1.320662   6 C  py                7      1.164212   1 C  px        
+    37      1.156984   8 H  s                 6      1.041421   1 C  s         
+    35     -1.021785   7 H  s                15      0.805240   2 C  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.143759D-01
+ Vector   28  Occ=0.000000D+00  E= 4.143824D-01
               MO Center=  1.0D+00, -5.5D-01,  3.1D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.864203   6 C  s                16     -2.539757   2 C  px        
-    31     -2.401926   6 C  px               15     -2.155443   2 C  s         
-    17      1.500073   2 C  py               32      1.139274   6 C  py        
-     8     -0.836393   1 C  py               46      0.797444  10 C  px        
-    18     -0.723350   2 C  pz               52     -0.657629  12 H  s         
+    30      2.864285   6 C  s                16     -2.539803   2 C  px        
+    31     -2.401967   6 C  px               15     -2.155608   2 C  s         
+    17      1.499998   2 C  py               32      1.139298   6 C  py        
+     8     -0.836382   1 C  py               46      0.797431  10 C  px        
+    18     -0.723380   2 C  pz               52     -0.657608  12 H  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.484608D-01
+ Vector   29  Occ=0.000000D+00  E= 6.484576D-01
               MO Center= -4.7D-01,  8.2D-02, -1.2D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.559341   1 C  py               46     -0.463329  10 C  px        
-     4     -0.456321   1 C  py               47     -0.449844  10 C  py        
-    42      0.415040  10 C  px                9     -0.377004   1 C  pz        
-    23      0.365704   5 H  s                27     -0.336029   6 C  px        
-    43      0.318940  10 C  py               21     -0.306168   4 H  s         
+     8      0.559360   1 C  py               46     -0.463364  10 C  px        
+     4     -0.456338   1 C  py               47     -0.449849  10 C  py        
+    42      0.415073  10 C  px                9     -0.377059   1 C  pz        
+    23      0.365698   5 H  s                27     -0.335976   6 C  px        
+    43      0.318938  10 C  py               21     -0.306146   4 H  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.750788D-01
+              MO Center= -5.0D-01, -5.8D-01,  6.4D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.009776   1 C  px                3     -0.700510   1 C  px        
+    16      0.650276   2 C  px               46     -0.482900  10 C  px        
+    32     -0.465704   6 C  py               15     -0.446750   2 C  s         
+     6      0.417521   1 C  s                31     -0.387330   6 C  px        
+     9     -0.360821   1 C  pz               27      0.325921   6 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.204582D-01
+              MO Center= -5.3D-02,  3.8D-02,  5.9D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.653534   1 C  py               15     -0.582402   2 C  s         
+    16      0.576806   2 C  px               47     -0.559410  10 C  py        
+     7      0.517693   1 C  px               48      0.513775  10 C  pz        
+    44     -0.479790  10 C  pz               43      0.394320  10 C  py        
+    14     -0.389866   2 C  pz               18      0.368992   2 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.371698D-01
+              MO Center= -9.9D-02,  2.3D-01, -1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.740348  10 C  py                9      0.656398   1 C  pz        
+    44      0.469972  10 C  pz               48     -0.434301  10 C  pz        
+    17      0.406795   2 C  py               43     -0.398759  10 C  py        
+    39      0.389108   9 H  s                14     -0.377687   2 C  pz        
+     5     -0.374728   1 C  pz               16     -0.370419   2 C  px        
+
+ Vector   33  Occ=0.000000D+00  E= 7.880675D-01
+              MO Center=  9.9D-01, -3.3D-01, -1.5D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.000520   2 C  pz               33     -0.996449   6 C  pz        
+    29      0.773200   6 C  pz               38     -0.493949   9 H  s         
+    47     -0.469410  10 C  py               39      0.440509   9 H  s         
+    14     -0.417071   2 C  pz               31      0.359571   6 C  px        
+    15     -0.292869   2 C  s                45      0.278139  10 C  s         
+
+ Vector   34  Occ=0.000000D+00  E= 7.920209D-01
+              MO Center=  1.4D-01,  1.5D-03, -2.0D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.924346   1 C  pz               16     -0.805928   2 C  px        
+    18     -0.771440   2 C  pz               30      0.688661   6 C  s         
+    32     -0.546845   6 C  py               28      0.492898   6 C  py        
+    17      0.486591   2 C  py               45     -0.398071  10 C  s         
+     5     -0.373904   1 C  pz                7      0.372958   1 C  px        
+
+ Vector   35  Occ=0.000000D+00  E= 8.074769D-01
+              MO Center=  2.8D-01,  7.1D-01, -5.5D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.914216  10 C  py               48      0.890005  10 C  pz        
+    39      0.811334   9 H  s                44     -0.673217  10 C  pz        
+    30      0.489958   6 C  s                17      0.467904   2 C  py        
+     8     -0.446876   1 C  py               43     -0.402965  10 C  py        
+     9     -0.395691   1 C  pz               49     -0.330828  11 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.494933D-01
+              MO Center=  2.8D-01, -3.3D-01,  3.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.051489   2 C  py               47      0.850348  10 C  py        
+    18     -0.711609   2 C  pz               13     -0.606161   2 C  py        
+     7      0.576244   1 C  px               34      0.543371   7 H  s         
+    45     -0.441681  10 C  s                14      0.398247   2 C  pz        
+    16      0.397965   2 C  px                8      0.394139   1 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.648661D-01
+              MO Center=  4.7D-01, -3.4D-01,  2.7D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.823924   2 C  px                7      0.709255   1 C  px        
+    12     -0.689393   2 C  px               36     -0.553359   8 H  s         
+    31      0.498793   6 C  px               27     -0.408809   6 C  px        
+    18     -0.402600   2 C  pz               39     -0.400919   9 H  s         
+    48     -0.371048  10 C  pz               17      0.337094   2 C  py        
+
+ Vector   38  Occ=0.000000D+00  E= 9.145920D-01
+              MO Center= -3.9D-01, -5.0D-02, -1.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.539125   2 C  py                8     -1.329200   1 C  py        
+    30      0.949195   6 C  s                16     -0.806172   2 C  px        
+    22      0.764727   4 H  s                48     -0.713859  10 C  pz        
+     7      0.698301   1 C  px               50      0.701599  11 H  s         
+    45     -0.670987  10 C  s                39     -0.660954   9 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.717258D-01
+              MO Center=  4.4D-01,  5.2D-01, -3.7D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.529366   2 C  px               46     -1.410298  10 C  px        
+    52      1.014282  12 H  s                 6      0.895655   1 C  s         
+    30     -0.840862   6 C  s                32     -0.728725   6 C  py        
+    37      0.661910   8 H  s                50     -0.635247  11 H  s         
+    39     -0.631395   9 H  s                42      0.621909  10 C  px        
+
+ Vector   40  Occ=0.000000D+00  E= 9.884626D-01
+              MO Center= -6.1D-01, -4.8D-01, -1.8D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.209712   1 C  pz               20      0.914035   3 H  s         
+    24     -0.852735   5 H  s                17      0.767253   2 C  py        
+     8     -0.744288   1 C  py               45     -0.671887  10 C  s         
+    18     -0.653362   2 C  pz                5     -0.645011   1 C  pz        
+     7      0.631294   1 C  px               46     -0.584317  10 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.015123D+00
+              MO Center= -2.3D-01,  5.0D-01,  1.7D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      0.994637  11 H  s                46      0.888567  10 C  px        
+    49     -0.722728  11 H  s                18     -0.679302   2 C  pz        
+    17     -0.625503   2 C  py               32      0.573413   6 C  py        
+     8      0.493101   1 C  py               16     -0.462190   2 C  px        
+     6     -0.458868   1 C  s                42     -0.460344  10 C  px        
+
+ Vector   42  Occ=0.000000D+00  E= 1.058483D+00
+              MO Center= -4.6D-01, -4.1D-01,  1.7D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.128909   6 C  py               22      1.122919   4 H  s         
+    35      0.943822   7 H  s                37     -0.820275   8 H  s         
+    20     -0.717935   3 H  s                 8     -0.692352   1 C  py        
+    21     -0.629941   4 H  s                50     -0.631521  11 H  s         
+    46     -0.617014  10 C  px               28     -0.546040   6 C  py        
+
+ Vector   43  Occ=0.000000D+00  E= 1.072290D+00
+              MO Center=  3.6D-01, -6.4D-01, -3.0D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      1.094694   8 H  s                20     -0.905917   3 H  s         
+    35     -0.903019   7 H  s                32     -0.743389   6 C  py        
+    31     -0.686340   6 C  px               19      0.630025   3 H  s         
+    33      0.608231   6 C  pz               39      0.559341   9 H  s         
+    36     -0.489578   8 H  s                52     -0.441415  12 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.091238D+00
+              MO Center= -7.7D-01, -7.1D-01,  3.3D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.926909   5 H  s                24     -0.749323   5 H  s         
+    46      0.699128  10 C  px               32     -0.674946   6 C  py        
+    21     -0.573172   4 H  s                31     -0.556456   6 C  px        
+    17     -0.460308   2 C  py               37      0.456724   8 H  s         
+    22      0.419361   4 H  s                45      0.392586  10 C  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.126038D+00
+              MO Center= -8.1D-01,  1.9D-01, -9.8D-03, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.163928   2 C  py               24      0.952553   5 H  s         
+    47      0.920179  10 C  py               46      0.803100  10 C  px        
+    52     -0.710639  12 H  s                30      0.704527   6 C  s         
+    49      0.707056  11 H  s                50     -0.691181  11 H  s         
+    16     -0.683045   2 C  px                6     -0.659440   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.138030D+00
+              MO Center=  8.6D-01,  1.2D-01,  1.1D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.067407   6 C  px               17     -0.964652   2 C  py        
+    35     -0.948886   7 H  s                47     -0.897619  10 C  py        
+    52      0.843673  12 H  s                37     -0.796221   8 H  s         
+    51     -0.737128  12 H  s                32     -0.646179   6 C  py        
+    24      0.549185   5 H  s                33      0.490359   6 C  pz        
+
+ Vector   47  Occ=0.000000D+00  E= 1.172184D+00
+              MO Center=  1.8D-01,  3.3D-01, -4.5D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.943001   2 C  px               30     -1.763071   6 C  s         
+    31      1.061023   6 C  px               15      0.903711   2 C  s         
+     6      0.845945   1 C  s                46     -0.764567  10 C  px        
+    17     -0.721155   2 C  py               12     -0.677220   2 C  px        
+    18      0.661403   2 C  pz               45      0.630120  10 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.470459D+00
+              MO Center=  4.0D-01, -4.8D-01,  1.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.007267   2 C  px               30     -1.759656   6 C  s         
+    17      1.657442   2 C  py               45     -1.586587  10 C  s         
+    32     -1.449225   6 C  py               26      0.861779   6 C  s         
+    31     -0.832746   6 C  px               37      0.829481   8 H  s         
+     7      0.762600   1 C  px               11      0.746955   2 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.504379D+00
+              MO Center=  8.3D-01, -5.6D-01,  3.2D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.458337   2 C  py               30      2.357839   6 C  s         
+     6      1.513587   1 C  s                32     -1.429670   6 C  py        
+    45     -1.406568  10 C  s                18     -1.372102   2 C  pz        
+    26     -1.177202   6 C  s                31     -1.143667   6 C  px        
+    35     -1.046017   7 H  s                33      0.925826   6 C  pz        
+
+ Vector   50  Occ=0.000000D+00  E= 1.728666D+00
+              MO Center=  1.7D-01,  6.6D-01, -1.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      3.534185  10 C  s                 6      1.994073   1 C  s         
+    15     -1.900398   2 C  s                41     -1.683641  10 C  s         
+    30     -1.009235   6 C  s                16      0.807425   2 C  px        
+    17     -0.800389   2 C  py                2     -0.779492   1 C  s         
+    52     -0.673759  12 H  s                48      0.623167  10 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.837882D+00
+              MO Center=  1.3D-01, -2.3D-01,  1.1D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      3.423659   2 C  s                30     -3.365110   6 C  s         
+     6      2.630512   1 C  s                45     -2.279248  10 C  s         
+    16      2.163306   2 C  px               11     -1.226602   2 C  s         
+     2     -1.127671   1 C  s                32     -1.132963   6 C  py        
+    26      1.002382   6 C  s                17      0.885573   2 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.082161D+00
+              MO Center= -4.2D-01, -2.8D-01, -7.6D-02, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      3.995913   1 C  s                15     -3.715720   2 C  s         
+    30      1.666243   6 C  s                 2     -1.444865   1 C  s         
+    11      1.363849   2 C  s                17      1.202747   2 C  py        
+    45     -1.131009  10 C  s                 7      0.862966   1 C  px        
+    41      0.808652  10 C  s                31     -0.675250   6 C  px        
 
 
  center of mass
  --------------
- x =   0.13096419 y =  -0.17901390 z =   0.07584295
+ x =   0.13096811 y =  -0.17901576 z =   0.07583607
 
  moments of inertia (a.u.)
  ------------------
-         194.703020534707         -18.130894806599         -10.408217147314
-         -18.130894806599         234.069141293514          58.672961487811
-         -10.408217147314          58.672961487811         351.227212900584
+         194.702974600806         -18.130906204007         -10.409717472700
+         -18.130906204007         234.069372372229          58.673300270799
+         -10.409717472700          58.673300270799         351.226198966330
 
      Multipole analysis of the density
      ---------------------------------
@@ -52995,19 +86653,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.246104     -1.769958     -1.769958      3.293812
-     1   0 1 0      0.020153      2.866668      2.866668     -5.713183
-     1   0 0 1     -0.026594     -0.971922     -0.971922      1.917249
+     1   1 0 0     -0.245913     -1.769913     -1.769913      3.293912
+     1   0 1 0      0.020032      2.866631      2.866631     -5.713231
+     1   0 0 1     -0.026490     -0.971782     -0.971782      1.917074
 
-     2   2 0 0    -19.420153    -73.114067    -73.114067    126.807982
-     2   1 1 0      0.581670     -5.812213     -5.812213     12.206097
-     2   1 0 1     -0.325324     -3.110752     -3.110752      5.896179
-     2   0 2 0    -19.632266    -60.936207    -60.936207    102.240149
-     2   0 1 1      0.253121     18.160485     18.160485    -36.067848
-     2   0 0 2    -21.271932    -24.732683    -24.732683     28.193434
+     2   2 0 0    -19.419585    -73.113655    -73.113655    126.807726
+     2   1 1 0      0.581364     -5.812355     -5.812355     12.206074
+     2   1 0 1     -0.325241     -3.111087     -3.111087      5.896934
+     2   0 2 0    -19.631867    -60.935832    -60.935832    102.239798
+     2   0 1 1      0.253151     18.160499     18.160499    -36.067847
+     2   0 0 2    -21.272003    -24.732809    -24.732809     28.193616
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -53028,28 +86747,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.327735  -1.448279   0.336088   -0.001365   0.002476  -0.006600
-   2 C       0.248316  -0.195067   0.282847   -0.004692   0.011525  -0.034549
-   3 H      -2.860427  -2.196668  -1.530404   -0.002910  -0.002017  -0.000666
-   4 H      -3.817954  -0.130518   0.902935   -0.000830  -0.000906  -0.002119
-   5 H      -2.261281  -3.016516   1.657502    0.003774   0.005484  -0.003139
-   6 C       2.432141  -1.357437   0.772764    0.000275  -0.001852  -0.024508
-   7 H       2.448005  -3.035927   1.888996   -0.005264   0.017595   0.002873
-   8 H       4.181284  -0.321891   0.483497   -0.002431   0.004210  -0.003140
-   9 H       0.653298   0.425776  -2.628780    0.026276  -0.087175   0.010022
-  10 C       0.322999   2.282143  -1.002033   -0.009774   0.026965   0.029942
-  11 H      -1.230014   3.594877  -0.376359   -0.003881   0.017932   0.030793
-  12 H       2.126569   3.279520  -0.818134    0.000819   0.005763   0.001090
+   1 C      -2.327726  -1.448283   0.336071   -0.001365   0.002475  -0.006602
+   2 C       0.248331  -0.195085   0.282821   -0.004690   0.011524  -0.034552
+   3 H      -2.860439  -2.196668  -1.530413   -0.002909  -0.002016  -0.000663
+   4 H      -3.817940  -0.130509   0.902937   -0.000831  -0.000906  -0.002118
+   5 H      -2.261273  -3.016512   1.657494    0.003773   0.005483  -0.003138
+   6 C       2.432147  -1.357421   0.772793    0.000273  -0.001849  -0.024507
+   7 H       2.447999  -3.035926   1.888980   -0.005264   0.017595   0.002874
+   8 H       4.181276  -0.321883   0.483504   -0.002430   0.004210  -0.003140
+   9 H       0.653279   0.425771  -2.628760    0.026276  -0.087168   0.010027
+  10 C       0.322990   2.282139  -1.002053   -0.009773   0.026956   0.029935
+  11 H      -1.230011   3.594879  -0.376314   -0.003881   0.017934   0.030793
+  12 H       2.126569   3.279510  -0.818140    0.000822   0.005764   0.001092
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     7
- neb: final energy  -156.27605661445196     
+ neb: final energy  -156.27605542249268     
  neb: running bead                     8
 
                                  NWChem DFT Module
@@ -53059,6 +86778,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -53075,9 +86804,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -53106,7 +86835,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -53118,312 +86847,575 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    363.2
-   Time prior to 1st pass:    363.2
+   Time after variat. SCF:     63.0
+   Time prior to 1st pass:     63.0
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215818
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.936D+05 #integrals = 8.878D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =    920731
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3391997289 -2.77D+02  5.02D-04  4.31D-04   363.7
- d= 0,ls=0.0,diis     2   -156.3392862426 -8.65D-05  1.62D-04  2.87D-05   364.0
- d= 0,ls=0.0,diis     3   -156.3392869707 -7.28D-07  7.28D-05  2.71D-05   364.3
- d= 0,ls=0.0,diis     4   -156.3392903750 -3.40D-06  1.01D-05  1.94D-07   364.6
- d= 0,ls=0.0,diis     5   -156.3392903856 -1.06D-08  5.68D-06  1.28D-07   364.9
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3392904024 -1.68D-08  1.20D-06  3.58D-09   365.2
- d= 0,ls=0.0,diis     7   -156.3392904029 -5.40D-10  2.48D-07  4.02D-11   365.5
+ d= 0,ls=0.0,diis     1   -156.3391997063 -2.77D+02  5.02D-04  4.31D-04    63.1
+ d= 0,ls=0.0,diis     2   -156.3392861666 -8.65D-05  1.61D-04  2.87D-05    63.1
+ d= 0,ls=0.0,diis     3   -156.3392869236 -7.57D-07  7.18D-05  2.69D-05    63.1
+ d= 0,ls=0.0,diis     4   -156.3392902943 -3.37D-06  8.21D-06  1.29D-07    63.2
+ d= 0,ls=0.0,diis     5   -156.3392903048 -1.05D-08  4.46D-06  6.83D-08    63.2
 
 
-         Total DFT energy =     -156.339290402938
-      One electron energy =     -447.375623664796
-           Coulomb energy =      194.960574764851
-    Exchange-Corr. energy =      -24.603835412027
- Nuclear repulsion energy =      120.679593909034
+         Total DFT energy =     -156.339290304770
+      One electron energy =     -447.375313178440
+           Coulomb energy =      194.960307453475
+    Exchange-Corr. energy =      -24.603831880298
+ Nuclear repulsion energy =      120.679547300493
 
- Numeric. integr. density =       31.999974264984
+ Numeric. integr. density =       31.999974261331
 
-     Total iterative time =      2.3s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009280D+01
+ Vector    1  Occ=2.000000D+00  E=-1.012655D+01
+              MO Center=  1.4D-01, -1.2D-01,  1.8D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985265   2 C  s                11      0.111031   2 C  s         
+    15     -0.098195   2 C  s                 1     -0.033982   1 C  s         
+    30      0.033532   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011564D+01
+              MO Center= -5.3D-01,  1.6D-01, -1.9D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.706165   1 C  s                40     -0.689014  10 C  s         
+     2      0.082464   1 C  s                41     -0.080147  10 C  s         
+     6     -0.075135   1 C  s                45      0.069988  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011510D+01
+              MO Center= -5.0D-01,  2.0D-01, -2.1D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.705388  10 C  s                 1      0.687791   1 C  s         
+    41      0.078565  10 C  s                 2      0.076645   1 C  s         
+    45     -0.059684  10 C  s                 6     -0.058760   1 C  s         
+    10      0.038538   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009279D+01
               MO Center=  1.3D+00, -7.1D-01,  5.1D-01, r^2= 2.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985354   6 C  s         
+    25      0.985354   6 C  s                26      0.106910   6 C  s         
+    30     -0.082292   6 C  s                15      0.025695   2 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.167848D-01
-              MO Center=  1.3D-01, -4.8D-02,  6.7D-03, r^2= 1.7D+00
+ Vector    5  Occ=2.000000D+00  E=-8.167877D-01
+              MO Center=  1.3D-01, -4.8D-02,  6.6D-03, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.348690   2 C  s                45      0.254339  10 C  s         
-     6      0.206686   1 C  s                30      0.177892   6 C  s         
-    11      0.167629   2 C  s                10     -0.164001   2 C  s         
+    15      0.348695   2 C  s                45      0.254343  10 C  s         
+     6      0.206690   1 C  s                30      0.177879   6 C  s         
+    11      0.167629   2 C  s                10     -0.164002   2 C  s         
+    26      0.108067   6 C  s                40     -0.107705  10 C  s         
+    41      0.105579  10 C  s                25     -0.097522   6 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.943499D-01
+ Vector    6  Occ=2.000000D+00  E=-6.943527D-01
               MO Center= -6.8D-01, -3.0D-01,  1.4D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.548825   1 C  s                45     -0.333711  10 C  s         
-     1     -0.179000   1 C  s                 2      0.169131   1 C  s         
+     6      0.548818   1 C  s                45     -0.333736  10 C  s         
+     1     -0.178998   1 C  s                 2      0.169128   1 C  s         
+    12     -0.123373   2 C  px               40      0.109130  10 C  s         
+    23      0.107965   5 H  s                21      0.102091   4 H  s         
+    41     -0.102005  10 C  s                19      0.101137   3 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.761626D-01
+ Vector    7  Occ=2.000000D+00  E=-6.761620D-01
               MO Center=  6.1D-01, -2.7D-02,  9.4D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.415498   6 C  s                45     -0.392662  10 C  s         
-    26      0.171683   6 C  s                25     -0.164584   6 C  s         
+    30      0.415498   6 C  s                45     -0.392638  10 C  s         
+    26      0.171686   6 C  s                25     -0.164587   6 C  s         
+    12      0.140608   2 C  px               40      0.128660  10 C  s         
+    13     -0.124551   2 C  py               41     -0.123678  10 C  s         
+     6     -0.121117   1 C  s                34      0.102933   7 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.164347D-01
-              MO Center=  3.8D-01, -9.9D-02,  1.4D-01, r^2= 3.6D+00
+ Vector    8  Occ=2.000000D+00  E=-5.164341D-01
+              MO Center=  3.7D-01, -9.9D-02,  1.4D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.475358   2 C  s                30     -0.269082   6 C  s         
-    45     -0.233225  10 C  s                 6     -0.186988   1 C  s         
-    27     -0.174904   6 C  px               43     -0.166383  10 C  py        
-     3      0.154601   1 C  px        
+    15      0.475358   2 C  s                30     -0.269080   6 C  s         
+    45     -0.233230  10 C  s                 6     -0.186992   1 C  s         
+    27     -0.174889   6 C  px               43     -0.166387  10 C  py        
+     3      0.154606   1 C  px               10     -0.128470   2 C  s         
+    11      0.127672   2 C  s                36     -0.123105   8 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.610081D-01
+ Vector    9  Occ=2.000000D+00  E=-4.610094D-01
               MO Center=  3.7D-02,  2.4D-01, -1.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.209311  10 C  py               49      0.161534  11 H  s         
+    43      0.209314  10 C  py               49      0.161539  11 H  s         
+    14      0.143294   2 C  pz               47      0.143453  10 C  py        
+     5      0.132794   1 C  pz               50      0.122079  11 H  s         
+    27     -0.118380   6 C  px                3      0.117542   1 C  px        
+    19     -0.116725   3 H  s                38     -0.117245   9 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.451235D-01
+ Vector   10  Occ=2.000000D+00  E=-4.451236D-01
               MO Center=  2.7D-01, -2.2D-01,  1.8D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.203749   2 C  px               42     -0.194496  10 C  px        
-     4      0.192378   1 C  py               27      0.176734   6 C  px        
-    30      0.165344   6 C  s         
+    12     -0.203739   2 C  px               42     -0.194499  10 C  px        
+     4      0.192390   1 C  py               27      0.176743   6 C  px        
+    30      0.165365   6 C  s                16     -0.149433   2 C  px        
+    46     -0.142132  10 C  px               28     -0.141325   6 C  py        
+    51     -0.140885  12 H  s                23     -0.138494   5 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.377401D-01
-              MO Center=  5.7D-02, -2.0D-01,  3.6D-02, r^2= 3.3D+00
+ Vector   11  Occ=2.000000D+00  E=-4.377415D-01
+              MO Center=  5.8D-02, -2.0D-01,  3.6D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.206704   6 C  py               44      0.193572  10 C  pz        
+    28      0.206721   6 C  py               44      0.193564  10 C  pz        
+    13      0.149724   2 C  py                4      0.148687   1 C  py        
+    21      0.145339   4 H  s                38     -0.144311   9 H  s         
+    32      0.138480   6 C  py               39     -0.136459   9 H  s         
+     3     -0.133281   1 C  px               34     -0.129804   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.930774D-01
+ Vector   12  Occ=2.000000D+00  E=-3.930800D-01
               MO Center= -9.0D-01, -3.4D-01, -2.0D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.316687   1 C  pz                9      0.252462   1 C  pz        
+     5      0.316687   1 C  pz                9      0.252463   1 C  pz        
     19     -0.216912   3 H  s                20     -0.202225   3 H  s         
+    43     -0.138587  10 C  py               44     -0.129308  10 C  pz        
+    47     -0.123186  10 C  py               38      0.121996   9 H  s         
+    49     -0.118854  11 H  s                21      0.114955   4 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.725023D-01
+ Vector   13  Occ=2.000000D+00  E=-3.725025D-01
               MO Center= -2.5D-01, -5.1D-01,  3.2D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.218505   6 C  px                4     -0.204541   1 C  py        
-     3      0.196775   1 C  px               23      0.172542   5 H  s         
-    21     -0.170698   4 H  s                22     -0.168801   4 H  s         
-     8     -0.167426   1 C  py               36      0.159367   8 H  s         
-    37      0.158916   8 H  s                24      0.156923   5 H  s         
+    27      0.218507   6 C  px                4     -0.204547   1 C  py        
+     3      0.196756   1 C  px               23      0.172546   5 H  s         
+    21     -0.170690   4 H  s                22     -0.168793   4 H  s         
+     8     -0.167431   1 C  py               36      0.159369   8 H  s         
+    37      0.158916   8 H  s                24      0.156926   5 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.511880D-01
+ Vector   14  Occ=2.000000D+00  E=-3.511903D-01
               MO Center=  4.5D-02,  5.0D-01, -1.8D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.268079  10 C  px               12     -0.239674   2 C  px        
-    46      0.219496  10 C  px               52      0.218190  12 H  s         
-     3      0.204727   1 C  px               51      0.200973  12 H  s         
-     7      0.159606   1 C  px        
+    42      0.268076  10 C  px               12     -0.239681   2 C  px        
+    46      0.219495  10 C  px               52      0.218184  12 H  s         
+     3      0.204732   1 C  px               51      0.200970  12 H  s         
+     7      0.159609   1 C  px               27      0.145734   6 C  px        
+    16     -0.144106   2 C  px               50     -0.140916  11 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.249755D-01
+ Vector   15  Occ=2.000000D+00  E=-3.249775D-01
               MO Center=  2.9D-01,  7.9D-02, -2.2D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.289018   2 C  py               44      0.238159  10 C  pz        
-    17      0.210741   2 C  py               48      0.193655  10 C  pz        
-    43     -0.191017  10 C  py               35      0.170947   7 H  s         
+    13      0.289014   2 C  py               44      0.238153  10 C  pz        
+    17      0.210737   2 C  py               48      0.193649  10 C  pz        
+    43     -0.191017  10 C  py               35      0.170951   7 H  s         
+    34      0.149030   7 H  s                28     -0.145539   6 C  py        
+    29      0.140947   6 C  pz               47     -0.140597  10 C  py        
 
- Vector   16  Occ=2.000000D+00  E=-2.329148D-01
+ Vector   16  Occ=2.000000D+00  E=-2.329137D-01
               MO Center=  6.4D-01, -3.5D-01,  2.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.327514   6 C  pz               18      0.315399   2 C  pz        
-    29      0.299002   6 C  pz               14      0.290328   2 C  pz        
-    32      0.195338   6 C  py               28      0.185298   6 C  py        
-    39      0.151164   9 H  s         
+    33      0.327508   6 C  pz               18      0.315408   2 C  pz        
+    29      0.298997   6 C  pz               14      0.290335   2 C  pz        
+    32      0.195335   6 C  py               28      0.185296   6 C  py        
+    39      0.151167   9 H  s                44     -0.139379  10 C  pz        
+    48     -0.126002  10 C  pz               20      0.123058   3 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.705473D-02
+ Vector   17  Occ=0.000000D+00  E= 3.705441D-02
               MO Center=  4.8D-01, -4.1D-01,  2.0D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.584817   2 C  pz               33     -0.546359   6 C  pz        
-    20      0.423279   3 H  s                14      0.341974   2 C  pz        
-    39      0.326990   9 H  s                32     -0.310712   6 C  py        
-    29     -0.274945   6 C  pz               17      0.255999   2 C  py        
-     6     -0.167990   1 C  s                28     -0.167275   6 C  py        
+    18      0.584809   2 C  pz               33     -0.546366   6 C  pz        
+    20      0.423285   3 H  s                14      0.341971   2 C  pz        
+    39      0.327005   9 H  s                32     -0.310710   6 C  py        
+    29     -0.274948   6 C  pz               17      0.255993   2 C  py        
+     6     -0.167993   1 C  s                28     -0.167274   6 C  py        
 
- Vector   18  Occ=0.000000D+00  E= 1.059204D-01
+ Vector   18  Occ=0.000000D+00  E= 1.059175D-01
               MO Center= -2.7D-01,  4.7D-01, -5.2D-01, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.265951  10 C  s                 6      0.942942   1 C  s         
-    39     -0.921025   9 H  s                50     -0.748393  11 H  s         
-    22     -0.626977   4 H  s                20     -0.529332   3 H  s         
-    30      0.462184   6 C  s                48     -0.424644  10 C  pz        
-     7     -0.398897   1 C  px               52     -0.393280  12 H  s         
+    45      1.265960  10 C  s                 6      0.942891   1 C  s         
+    39     -0.921114   9 H  s                50     -0.748362  11 H  s         
+    22     -0.626965   4 H  s                20     -0.529323   3 H  s         
+    30      0.462123   6 C  s                48     -0.424706  10 C  pz        
+     7     -0.398895   1 C  px               52     -0.393232  12 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.445111D-01
-              MO Center=  3.1D-01,  7.2D-02,  7.0D-03, r^2= 5.6D+00
+ Vector   19  Occ=0.000000D+00  E= 1.445109D-01
+              MO Center=  3.1D-01,  7.2D-02,  7.1D-03, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.966715   5 H  s                52      0.934542  12 H  s         
-     6     -0.803734   1 C  s                46     -0.702170  10 C  px        
-    37      0.666067   8 H  s                39     -0.600860   9 H  s         
-    30     -0.553310   6 C  s                31     -0.469057   6 C  px        
-    50     -0.471242  11 H  s                35      0.414015   7 H  s         
+    24      0.966781   5 H  s                52      0.934546  12 H  s         
+     6     -0.803882   1 C  s                46     -0.702125  10 C  px        
+    37      0.666041   8 H  s                39     -0.600870   9 H  s         
+    30     -0.553313   6 C  s                31     -0.469046   6 C  px        
+    50     -0.471126  11 H  s                35      0.414043   7 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.693797D-01
+ Vector   20  Occ=0.000000D+00  E= 1.693813D-01
               MO Center=  5.0D-01, -5.0D-01,  4.2D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.022990   7 H  s                37     -0.870108   8 H  s         
-    24      0.842544   5 H  s                32      0.671557   6 C  py        
-     8      0.629289   1 C  py               52     -0.551797  12 H  s         
-    50      0.480023  11 H  s                46      0.449841  10 C  px        
-    33     -0.419837   6 C  pz               48     -0.360044  10 C  pz        
+    35      1.022931   7 H  s                37     -0.870100   8 H  s         
+    24      0.842533   5 H  s                32      0.671521   6 C  py        
+     8      0.629267   1 C  py               52     -0.551883  12 H  s         
+    50      0.480106  11 H  s                46      0.449920  10 C  px        
+    33     -0.419814   6 C  pz               48     -0.360059  10 C  pz        
 
- Vector   21  Occ=0.000000D+00  E= 1.769198D-01
+ Vector   21  Occ=0.000000D+00  E= 1.769160D-01
               MO Center= -9.3D-01,  2.2D-01, -2.0D-01, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.417534   4 H  s                 6     -1.264983   1 C  s         
-    45      1.011912  10 C  s                39     -0.974939   9 H  s         
-    52     -0.635876  12 H  s                 8     -0.556421   1 C  py        
-     7      0.520470   1 C  px               48     -0.448824  10 C  pz        
-    46      0.419651  10 C  px               20      0.400882   3 H  s         
+    22      1.417549   4 H  s                 6     -1.264951   1 C  s         
+    45      1.011766  10 C  s                39     -0.974911   9 H  s         
+    52     -0.635802  12 H  s                 8     -0.556485   1 C  py        
+     7      0.520470   1 C  px               48     -0.448831  10 C  pz        
+    46      0.419664  10 C  px               20      0.400915   3 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.822194D-01
+ Vector   22  Occ=0.000000D+00  E= 1.822187D-01
               MO Center= -4.4D-01, -1.1D-01, -2.8D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.349531   1 C  s                20     -1.145409   3 H  s         
-    50      1.041506  11 H  s                30     -0.704419   6 C  s         
-    47     -0.639297  10 C  py               37      0.612961   8 H  s         
-    24     -0.573246   5 H  s                45     -0.523768  10 C  s         
-     9     -0.459475   1 C  pz               48     -0.433829  10 C  pz        
+     6      1.349501   1 C  s                20     -1.145470   3 H  s         
+    50      1.041551  11 H  s                30     -0.704259   6 C  s         
+    47     -0.639326  10 C  py               37      0.612882   8 H  s         
+    24     -0.573188   5 H  s                45     -0.523923  10 C  s         
+     9     -0.459543   1 C  pz               48     -0.433807  10 C  pz        
 
- Vector   23  Occ=0.000000D+00  E= 2.018577D-01
-              MO Center=  9.3D-01,  4.8D-02,  3.0D-01, r^2= 5.6D+00
+ Vector   23  Occ=0.000000D+00  E= 2.018606D-01
+              MO Center=  9.4D-01,  4.8D-02,  3.0D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.652940   6 C  s                45     -1.230337  10 C  s         
-    35     -1.021311   7 H  s                37     -0.962510   8 H  s         
-    52      0.919253  12 H  s                50      0.644082  11 H  s         
-    48     -0.452178  10 C  pz               17      0.437882   2 C  py        
-     6     -0.426969   1 C  s                22      0.382849   4 H  s         
+    30      1.653046   6 C  s                45     -1.230384  10 C  s         
+    35     -1.021366   7 H  s                37     -0.962593   8 H  s         
+    52      0.919247  12 H  s                50      0.643970  11 H  s         
+    48     -0.452094  10 C  pz               17      0.437872   2 C  py        
+     6     -0.427016   1 C  s                22      0.382783   4 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.106344D-01
+ Vector   24  Occ=0.000000D+00  E= 2.106315D-01
               MO Center= -9.8D-01, -2.5D-01, -3.5D-01, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.286357   3 H  s                 9      1.115925   1 C  pz        
-    22     -0.787622   4 H  s                50      0.761289  11 H  s         
-    39     -0.739401   9 H  s                24     -0.643865   5 H  s         
-    48     -0.567723  10 C  pz               45     -0.526284  10 C  s         
-    15      0.501222   2 C  s                52      0.377625  12 H  s         
+    20      1.286281   3 H  s                 9      1.115896   1 C  pz        
+    22     -0.787699   4 H  s                50      0.761373  11 H  s         
+    39     -0.739338   9 H  s                24     -0.643861   5 H  s         
+    48     -0.567708  10 C  pz               45     -0.526393  10 C  s         
+    15      0.501212   2 C  s                52      0.377634  12 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.360088D-01
+ Vector   25  Occ=0.000000D+00  E= 2.360104D-01
               MO Center=  9.7D-02, -3.1D-01,  3.6D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.058325   5 H  s                35     -0.976173   7 H  s         
-    52     -0.833969  12 H  s                46      0.767621  10 C  px        
-    22     -0.735726   4 H  s                 8      0.711153   1 C  py        
-    45      0.713788  10 C  s                50      0.693338  11 H  s         
-    37      0.605952   8 H  s                 7     -0.535162   1 C  px        
+    24      1.058310   5 H  s                35     -0.976206   7 H  s         
+    52     -0.833966  12 H  s                46      0.767619  10 C  px        
+    22     -0.735685   4 H  s                 8      0.711121   1 C  py        
+    45      0.713826  10 C  s                50      0.693331  11 H  s         
+    37      0.605953   8 H  s                 7     -0.535165   1 C  px        
 
- Vector   26  Occ=0.000000D+00  E= 2.605673D-01
+ Vector   26  Occ=0.000000D+00  E= 2.605633D-01
               MO Center= -3.4D-01, -1.0D-01, -4.4D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.870843   2 C  s                 6     -1.163387   1 C  s         
-     7     -1.057256   1 C  px               45     -1.023557  10 C  s         
-    47      0.998841  10 C  py               30     -0.712136   6 C  s         
-    16     -0.672714   2 C  px                8     -0.552151   1 C  py        
-    46      0.397862  10 C  px               52     -0.373262  12 H  s         
+    15      2.870802   2 C  s                 6     -1.163374   1 C  s         
+     7     -1.057254   1 C  px               45     -1.023514  10 C  s         
+    47      0.998824  10 C  py               30     -0.712165   6 C  s         
+    16     -0.672725   2 C  px                8     -0.552152   1 C  py        
+    46      0.397883  10 C  px               52     -0.373292  12 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.417052D-01
+ Vector   27  Occ=0.000000D+00  E= 3.417046D-01
               MO Center=  3.7D-01, -6.3D-02,  5.1D-02, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.737668   2 C  py               16      1.405266   2 C  px        
-    45     -1.354689  10 C  s                32     -1.280097   6 C  py        
-     7      1.208780   1 C  px               47      1.204401  10 C  py        
-    37      1.196469   8 H  s                 6      1.115957   1 C  s         
-    35     -1.075613   7 H  s                18     -0.716625   2 C  pz        
+    17      1.737654   2 C  py               16      1.405233   2 C  px        
+    45     -1.354649  10 C  s                32     -1.280115   6 C  py        
+     7      1.208764   1 C  px               47      1.204392  10 C  py        
+    37      1.196506   8 H  s                 6      1.115936   1 C  s         
+    35     -1.075653   7 H  s                18     -0.716610   2 C  pz        
 
- Vector   28  Occ=0.000000D+00  E= 4.228816D-01
+ Vector   28  Occ=0.000000D+00  E= 4.228838D-01
               MO Center=  1.1D+00, -5.8D-01,  4.1D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.974076   6 C  s                16     -2.627861   2 C  px        
-    31     -2.461374   6 C  px               15     -2.349701   2 C  s         
-    17      1.366837   2 C  py               32      1.197174   6 C  py        
-    18     -0.877176   2 C  pz                8     -0.850180   1 C  py        
-    46      0.787606  10 C  px               33     -0.678829   6 C  pz        
+    30      2.974048   6 C  s                16     -2.627838   2 C  px        
+    31     -2.461353   6 C  px               15     -2.349697   2 C  s         
+    17      1.366823   2 C  py               32      1.197174   6 C  py        
+    18     -0.877173   2 C  pz                8     -0.850175   1 C  py        
+    46      0.787610  10 C  px               33     -0.678844   6 C  pz        
 
- Vector   29  Occ=0.000000D+00  E= 6.501764D-01
+ Vector   29  Occ=0.000000D+00  E= 6.501738D-01
               MO Center= -4.9D-01,  1.4D-01, -1.8D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.579049   1 C  py               46     -0.513455  10 C  px        
-    47     -0.500094  10 C  py                4     -0.463367   1 C  py        
-    42      0.444499  10 C  px                9     -0.387815   1 C  pz        
-    15     -0.359849   2 C  s                23      0.359679   5 H  s         
-    51      0.338499  12 H  s                43      0.297029  10 C  py        
+     8      0.579070   1 C  py               46     -0.513490  10 C  px        
+    47     -0.500087  10 C  py                4     -0.463376   1 C  py        
+    42      0.444512  10 C  px                9     -0.387826   1 C  pz        
+    15     -0.359863   2 C  s                23      0.359675   5 H  s         
+    51      0.338502  12 H  s                43      0.297025  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.811655D-01
+              MO Center= -4.7D-01, -6.5D-01,  1.6D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.043753   1 C  px               16      0.758754   2 C  px        
+     3     -0.713689   1 C  px               15     -0.460894   2 C  s         
+    46     -0.443943  10 C  px               32     -0.440882   6 C  py        
+     6      0.434305   1 C  s                31     -0.407254   6 C  px        
+    27      0.383080   6 C  px               30     -0.307076   6 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.245653D-01
+              MO Center=  1.8D-01, -1.5D-01,  9.9D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.751928  10 C  py                9      0.675918   1 C  pz        
+    29     -0.582296   6 C  pz               33      0.567128   6 C  pz        
+    17      0.421825   2 C  py               14     -0.386494   2 C  pz        
+     5     -0.357180   1 C  pz               43     -0.358361  10 C  py        
+    19      0.327434   3 H  s                30      0.268781   6 C  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.253746D-01
+              MO Center=  2.0D-01,  3.1D-01, -8.5D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.750605  10 C  py               16      0.689254   2 C  px        
+     8      0.615472   1 C  py               48      0.585016  10 C  pz        
+    15     -0.522638   2 C  s                44     -0.513793  10 C  pz        
+    43      0.509443  10 C  py               30     -0.454486   6 C  s         
+    18      0.440531   2 C  pz               17     -0.429851   2 C  py        
+
+ Vector   33  Occ=0.000000D+00  E= 7.669852D-01
+              MO Center=  2.5D-01,  3.5D-01, -2.4D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.887506  10 C  py               48     -0.877863  10 C  pz        
+    18      0.812956   2 C  pz               44      0.628930  10 C  pz        
+    33     -0.613003   6 C  pz               45      0.508256  10 C  s         
+     8      0.499135   1 C  py               17     -0.496815   2 C  py        
+    29      0.450422   6 C  pz               38     -0.444820   9 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 7.996704D-01
+              MO Center=  2.1D-01, -2.2D-01,  1.9D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.868138   2 C  px               30     -0.830592   6 C  s         
+     9     -0.752538   1 C  pz               17     -0.606935   2 C  py        
+    32      0.583485   6 C  py               28     -0.536411   6 C  py        
+    29     -0.432815   6 C  pz               45      0.434902  10 C  s         
+     7     -0.412563   1 C  px               46     -0.412164  10 C  px        
+
+ Vector   35  Occ=0.000000D+00  E= 8.384763D-01
+              MO Center=  3.0D-01,  4.1D-01,  9.6D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.874841   2 C  py               13     -0.688150   2 C  py        
+     9     -0.629978   1 C  pz               47      0.629225  10 C  py        
+    16      0.557274   2 C  px               33     -0.473382   6 C  pz        
+    51     -0.448973  12 H  s                18      0.421148   2 C  pz        
+    49     -0.377753  11 H  s                 6      0.361130   1 C  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.567546D-01
+              MO Center=  1.2D+00, -7.2D-01,  6.2D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.703302   7 H  s                36      0.640781   8 H  s         
+    18     -0.583886   2 C  pz               31     -0.483932   6 C  px        
+    47      0.483693  10 C  py               30     -0.365480   6 C  s         
+    14      0.360974   2 C  pz               12      0.330659   2 C  px        
+    17      0.330503   2 C  py                9      0.322573   1 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.689345D-01
+              MO Center= -3.2D-01, -3.6D-01,  2.7D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.067541   2 C  pz                7     -0.742750   1 C  px        
+    14     -0.549689   2 C  pz                8     -0.535625   1 C  py        
+     9     -0.521884   1 C  pz               12      0.505556   2 C  px        
+    16     -0.504391   2 C  px               17     -0.472220   2 C  py        
+    33     -0.417479   6 C  pz               48      0.397160  10 C  pz        
+
+ Vector   38  Occ=0.000000D+00  E= 9.303613D-01
+              MO Center= -2.6D-01,  2.4D-02, -1.2D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.280386   1 C  py               17     -1.270971   2 C  py        
+    16      1.205465   2 C  px               30     -1.062199   6 C  s         
+    48      0.977341  10 C  pz               46     -0.817014  10 C  px        
+    47      0.764954  10 C  py               50     -0.758140  11 H  s         
+    22     -0.745676   4 H  s                 7     -0.702557   1 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 9.832367D-01
+              MO Center= -2.8D-01, -1.7D-01, -3.1D-02, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.138929   1 C  pz               46     -1.050656  10 C  px        
+    17      1.003093   2 C  py               18     -0.815149   2 C  pz        
+    20      0.739069   3 H  s                45     -0.729084  10 C  s         
+    52      0.716469  12 H  s                24     -0.688316   5 H  s         
+     8     -0.672116   1 C  py               37      0.654435   8 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.881374D-01
+              MO Center=  8.3D-03,  3.5D-01, -4.7D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.262965   2 C  px               46     -1.126462  10 C  px        
+    32     -0.880979   6 C  py               52      0.841644  12 H  s         
+    30     -0.778282   6 C  s                50     -0.761493  11 H  s         
+     6      0.733329   1 C  s                38      0.605281   9 H  s         
+    42      0.541311  10 C  px               39     -0.517443   9 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.031160D+00
+              MO Center= -4.9D-01,  1.3D-01, -2.1D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.650021   3 H  s                18      0.639434   2 C  pz        
+    39      0.592751   9 H  s                49      0.589294  11 H  s         
+    50     -0.571666  11 H  s                24     -0.551515   5 H  s         
+    19     -0.487006   3 H  s                21      0.474519   4 H  s         
+    37     -0.468021   8 H  s                31      0.437804   6 C  px        
+
+ Vector   42  Occ=0.000000D+00  E= 1.058753D+00
+              MO Center=  2.7D-01, -3.7D-01,  3.3D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.243981   6 C  py               37     -1.133608   8 H  s         
+    35      1.119598   7 H  s                22      0.942482   4 H  s         
+    31      0.774687   6 C  px               46     -0.751185  10 C  px        
+     8     -0.691680   1 C  py               50     -0.679668  11 H  s         
+    28     -0.618173   6 C  py               33     -0.530403   6 C  pz        
+
+ Vector   43  Occ=0.000000D+00  E= 1.082271D+00
+              MO Center= -9.4D-03, -3.2D-02, -5.5D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -0.955334   9 H  s                20      0.884542   3 H  s         
+    51     -0.655169  12 H  s                19     -0.627354   3 H  s         
+    16     -0.615853   2 C  px               38      0.587658   9 H  s         
+     6     -0.546310   1 C  s                52      0.532934  12 H  s         
+    35      0.483038   7 H  s                37     -0.475789   8 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.089534D+00
+              MO Center= -7.3D-01, -4.7D-01,  3.1D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.819637   5 H  s                31     -0.659247   6 C  px        
+    21     -0.647329   4 H  s                24     -0.646098   5 H  s         
+    32     -0.638874   6 C  py               22      0.635278   4 H  s         
+    37      0.608281   8 H  s                46      0.578962  10 C  px        
+    49      0.432006  11 H  s                27      0.380848   6 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.123396D+00
+              MO Center= -8.7D-01, -1.9D-01,  1.6D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.144888   5 H  s                16     -0.889020   2 C  px        
+    30      0.848002   6 C  s                17      0.839810   2 C  py        
+     6     -0.773491   1 C  s                46      0.706334  10 C  px        
+    49      0.708936  11 H  s                23     -0.666729   5 H  s         
+    50     -0.632290  11 H  s                 9     -0.628701   1 C  pz        
+
+ Vector   46  Occ=0.000000D+00  E= 1.145864D+00
+              MO Center=  9.7D-01, -1.8D-02,  1.7D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.295434   6 C  px               16      1.205966   2 C  px        
+    17     -1.164849   2 C  py               35     -1.012301   7 H  s         
+    47     -0.985122  10 C  py               37     -0.866656   8 H  s         
+    52      0.847122  12 H  s                32     -0.764500   6 C  py        
+    18      0.732972   2 C  pz               51     -0.554531  12 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.173912D+00
+              MO Center= -5.1D-02,  3.8D-01, -3.2D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.411371   2 C  px               30     -1.543215   6 C  s         
+    31      0.810521   6 C  px               45      0.795011  10 C  s         
+     8      0.716793   1 C  py               15      0.714930   2 C  s         
+    52     -0.648424  12 H  s                51      0.582162  12 H  s         
+    18      0.571382   2 C  pz               12     -0.556308   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.449773D+00
+              MO Center=  5.0D-01, -4.1D-01,  2.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.443502   6 C  s                26     -1.283122   6 C  s         
+    16     -1.156049   2 C  px               11     -0.900691   2 C  s         
+    15      0.791970   2 C  s                37     -0.711138   8 H  s         
+    45      0.667667  10 C  s                 2     -0.611594   1 C  s         
+     7     -0.542312   1 C  px               35     -0.535953   7 H  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.492176D+00
+              MO Center=  7.4D-01, -4.8D-01,  3.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.025439   2 C  py               32     -2.209575   6 C  py        
+    16      1.947931   2 C  px               45     -1.906190  10 C  s         
+     6      1.412742   1 C  s                31     -1.395981   6 C  px        
+    18     -1.359580   2 C  pz               33      1.094302   6 C  pz        
+    35     -0.907626   7 H  s                36      0.718223   8 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.772460D+00
+              MO Center=  2.1D-01, -1.8D-01,  6.2D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30     -2.934600   6 C  s                 6      2.819229   1 C  s         
+    45      1.905996  10 C  s                16      1.759200   2 C  px        
+     2     -1.197844   1 C  s                26      1.108525   6 C  s         
+    41     -1.076398  10 C  s                32     -0.902828   6 C  py        
+    15      0.632125   2 C  s                31      0.594351   6 C  px        
+
+ Vector   51  Occ=0.000000D+00  E= 1.848956D+00
+              MO Center=  3.6D-01,  2.6D-01,  3.8D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.993473   2 C  s                45     -3.360164  10 C  s         
+    30     -2.842317   6 C  s                11     -1.630957   2 C  s         
+    41      1.202044  10 C  s                16      1.095235   2 C  px        
+    48     -0.710624  10 C  pz               31      0.681040   6 C  px        
+    47      0.670854  10 C  py               26      0.665045   6 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.050015D+00
+              MO Center= -6.2D-01, -1.3D-01, -8.4D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.391627   1 C  s                45     -2.749599  10 C  s         
+    15     -1.996538   2 C  s                17      1.792750   2 C  py        
+     2     -1.606034   1 C  s                16      1.226881   2 C  px        
+    41      1.212909  10 C  s                30      0.897309   6 C  s         
+     7      0.853394   1 C  px               11      0.745688   2 C  s         
 
 
  center of mass
  --------------
- x =   0.14565666 y =  -0.21166802 z =   0.10290503
+ x =   0.14565975 y =  -0.21166659 z =   0.10290611
 
  moments of inertia (a.u.)
  ------------------
-         198.933477456283         -20.804125104658         -15.599067295737
-         -20.804125104658         241.036880195435          66.519876211754
-         -15.599067295737          66.519876211754         343.290388203360
+         198.934073574434         -20.803836491143         -15.599633476549
+         -20.803836491143         241.036633028098          66.519857925863
+         -15.599633476549          66.519857925863         343.290900945559
 
      Multipole analysis of the density
      ---------------------------------
@@ -53432,19 +87424,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.176828     -1.922657     -1.922657      3.668487
-     1   0 1 0      0.028225      3.287063      3.287063     -6.545901
-     1   0 0 1     -0.083796     -1.345579     -1.345579      2.607363
+     1   1 0 0     -0.176738     -1.922652     -1.922652      3.668566
+     1   0 1 0      0.028204      3.287034      3.287034     -6.545864
+     1   0 0 1     -0.083735     -1.345563     -1.345563      2.607391
 
-     2   2 0 0    -19.227636    -72.233148    -72.233148    125.238660
-     2   1 1 0      0.461612     -6.576266     -6.576266     13.614145
-     2   1 0 1     -0.164518     -4.717760     -4.717760      9.271002
-     2   0 2 0    -19.496945    -59.728611    -59.728611     99.960277
-     2   0 1 1     -0.103196     20.772547     20.772547    -41.648289
-     2   0 0 2    -20.822468    -27.559599    -27.559599     34.296730
+     2   2 0 0    -19.227383    -72.232964    -72.232964    125.238545
+     2   1 1 0      0.461509     -6.576238     -6.576238     13.613984
+     2   1 0 1     -0.164448     -4.717902     -4.717902      9.271355
+     2   0 2 0    -19.496707    -59.728644    -59.728644     99.960582
+     2   0 1 1     -0.103259     20.772502     20.772502    -41.648264
+     2   0 0 2    -20.822518    -27.559617    -27.559617     34.296715
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -53465,28 +87518,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.297908  -1.492938   0.357343   -0.000465   0.001698  -0.006063
-   2 C       0.267367  -0.232319   0.335855   -0.001836   0.003225  -0.014875
-   3 H      -2.868823  -2.146713  -1.539008   -0.004274  -0.002525  -0.001384
-   4 H      -3.767510  -0.188623   1.003272    0.000609  -0.000420  -0.002210
-   5 H      -2.233253  -3.125376   1.600752    0.003753   0.005162  -0.003011
-   6 C       2.426816  -1.334994   0.956345   -0.001484  -0.000311  -0.017645
-   7 H       2.430466  -3.059747   2.015707   -0.005265   0.013264   0.000842
-   8 H       4.194925  -0.336865   0.664405   -0.002049   0.003129  -0.003055
-   9 H       0.375268   0.935475  -2.867143    0.016930  -0.050637   0.015678
-  10 C       0.354381   2.175068  -1.121854   -0.005119   0.009978   0.005963
-  11 H      -1.133447   3.521917  -0.473229   -0.000498   0.012746   0.025016
-  12 H       2.166919   3.165126  -0.963526   -0.000302   0.004691   0.000745
+   1 C      -2.297901  -1.492939   0.357339   -0.000464   0.001699  -0.006061
+   2 C       0.267373  -0.232319   0.335849   -0.001839   0.003228  -0.014876
+   3 H      -2.868829  -2.146714  -1.539014   -0.004274  -0.002525  -0.001384
+   4 H      -3.767501  -0.188622   1.003273    0.000609  -0.000421  -0.002210
+   5 H      -2.233247  -3.125377   1.600745    0.003752   0.005162  -0.003011
+   6 C       2.426822  -1.334997   0.956353   -0.001482  -0.000313  -0.017644
+   7 H       2.430461  -3.059748   2.015706   -0.005265   0.013263   0.000842
+   8 H       4.194922  -0.336861   0.664418   -0.002048   0.003129  -0.003056
+   9 H       0.375252   0.935475  -2.867147    0.016930  -0.050636   0.015677
+  10 C       0.354379   2.175079  -1.121847   -0.005120   0.009979   0.005964
+  11 H      -1.133448   3.521915  -0.473221   -0.000497   0.012745   0.025015
+  12 H       2.166920   3.165119  -0.963534   -0.000303   0.004691   0.000745
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     8
- neb: final energy  -156.33929040293754     
+ neb: final energy  -156.33929030477043     
  neb: running bead                     9
 
                                  NWChem DFT Module
@@ -53496,6 +87549,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -53512,9 +87575,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -53543,7 +87606,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -53555,315 +87618,572 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    366.2
-   Time prior to 1st pass:    366.2
+   Time after variat. SCF:     63.5
+   Time prior to 1st pass:     63.5
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215685
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.923D+05 #integrals = 8.855D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =    920143
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3659646915 -2.76D+02  2.64D-04  1.18D-04   366.7
- d= 0,ls=0.0,diis     2   -156.3659874703 -2.28D-05  5.51D-05  2.34D-06   367.3
- d= 0,ls=0.0,diis     3   -156.3659876077 -1.37D-07  2.23D-05  2.31D-06   367.7
- d= 0,ls=0.0,diis     4   -156.3659878965 -2.89D-07  3.70D-06  1.87D-08   368.4
- d= 0,ls=0.0,diis     5   -156.3659878984 -1.88D-09  1.56D-06  7.75D-09   368.9
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3659878994 -1.02D-09  3.94D-07  6.06D-10   369.5
- d= 0,ls=0.0,diis     7   -156.3659878995 -8.09D-11  1.30D-07  1.11D-11   369.9
+ d= 0,ls=0.0,diis     1   -156.3659642393 -2.76D+02  2.64D-04  1.18D-04    63.5
+ d= 0,ls=0.0,diis     2   -156.3659870572 -2.28D-05  5.39D-05  2.31D-06    63.5
+ d= 0,ls=0.0,diis     3   -156.3659871551 -9.79D-08  2.43D-05  2.65D-06    63.6
+ d= 0,ls=0.0,diis     4   -156.3659874640 -3.09D-07  7.36D-06  9.90D-08    63.6
 
 
-         Total DFT energy =     -156.365987899505
-      One electron energy =     -446.221414585124
-           Coulomb energy =      194.389997590341
-    Exchange-Corr. energy =      -24.608673081838
- Nuclear repulsion energy =      120.074102177116
+         Total DFT energy =     -156.365987463999
+      One electron energy =     -446.221064611178
+           Coulomb energy =      194.389644408126
+    Exchange-Corr. energy =      -24.608665633600
+ Nuclear repulsion energy =      120.074098372652
 
- Numeric. integr. density =       31.999997655053
+ Numeric. integr. density =       31.999997654532
 
-     Total iterative time =      3.7s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009738D+01
+ Vector    1  Occ=2.000000D+00  E=-1.012609D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.4D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985314   2 C  s                11      0.110311   2 C  s         
+    15     -0.096634   2 C  s                30      0.033811   6 C  s         
+     1     -0.029000   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011367D+01
+              MO Center= -1.2D+00, -8.0D-01,  1.8D-01, r^2= 9.6D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.980873   1 C  s                 2      0.112242   1 C  s         
+    40     -0.100775  10 C  s                 6     -0.095409   1 C  s         
+    10      0.026264   2 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011100D+01
+              MO Center=  1.8D-01,  1.1D+00, -6.3D-01, r^2= 9.6D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.980883  10 C  s                41      0.111885  10 C  s         
+     1      0.099398   1 C  s                45     -0.093462  10 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009735D+01
               MO Center=  1.3D+00, -7.0D-01,  6.0D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985207   6 C  s         
+    25      0.985209   6 C  s                26      0.106666   6 C  s         
+    30     -0.081980   6 C  s                15      0.025780   2 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.085054D-01
+ Vector    5  Occ=2.000000D+00  E=-8.085105D-01
               MO Center=  1.3D-01, -9.8D-02,  4.1D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.333083   2 C  s                45      0.250076  10 C  s         
-     6      0.225228   1 C  s                30      0.193413   6 C  s         
-    11      0.170897   2 C  s                10     -0.162760   2 C  s         
+    15      0.333087   2 C  s                45      0.250107  10 C  s         
+     6      0.225220   1 C  s                30      0.193384   6 C  s         
+    11      0.170898   2 C  s                10     -0.162761   2 C  s         
+    26      0.111410   6 C  s                40     -0.104509  10 C  s         
+    41      0.103133  10 C  s                25     -0.100815   6 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.917622D-01
+ Vector    6  Occ=2.000000D+00  E=-6.917673D-01
               MO Center= -5.8D-01, -1.2D-01, -9.5D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.514458   1 C  s                45     -0.402992  10 C  s         
-     1     -0.167802   1 C  s                 2      0.158472   1 C  s         
+     6      0.514393   1 C  s                45     -0.403111  10 C  s         
+     1     -0.167781   1 C  s                 2      0.158451   1 C  s         
+    40      0.131304  10 C  s                41     -0.123139  10 C  s         
+    12     -0.101930   2 C  px               23      0.102078   5 H  s         
+    13     -0.101207   2 C  py               19      0.094573   3 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.785177D-01
-              MO Center=  5.2D-01, -1.2D-01,  1.3D-01, r^2= 2.7D+00
+ Vector    7  Occ=2.000000D+00  E=-6.785171D-01
+              MO Center=  5.2D-01, -1.2D-01,  1.4D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.415013   6 C  s                45     -0.353898  10 C  s         
-     6     -0.206054   1 C  s                26      0.173314   6 C  s         
-    25     -0.164967   6 C  s                12      0.151760   2 C  px        
+    30      0.415020   6 C  s                45     -0.353759  10 C  s         
+     6     -0.206215   1 C  s                26      0.173321   6 C  s         
+    25     -0.164976   6 C  s                12      0.151801   2 C  px        
+    40      0.115414  10 C  s                41     -0.110557  10 C  s         
+    13     -0.100277   2 C  py               34      0.098870   7 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.174844D-01
+ Vector    8  Occ=2.000000D+00  E=-5.174831D-01
               MO Center=  4.3D-01, -2.5D-01,  2.1D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.471489   2 C  s                30     -0.276078   6 C  s         
-    45     -0.204752  10 C  s                 6     -0.186425   1 C  s         
-    27     -0.179975   6 C  px        
+    15      0.471492   2 C  s                30     -0.276077   6 C  s         
+    45     -0.204756  10 C  s                 6     -0.186432   1 C  s         
+    27     -0.179943   6 C  px                3      0.149085   1 C  px        
+    43     -0.145287  10 C  py               11      0.136847   2 C  s         
+    10     -0.133779   2 C  s                36     -0.126567   8 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.516815D-01
+ Vector    9  Occ=2.000000D+00  E=-4.516816D-01
               MO Center=  3.8D-01, -2.3D-01,  2.2D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.208591   6 C  py                3     -0.155609   1 C  px        
-    43     -0.154086  10 C  py        
+    28      0.208536   6 C  py                3     -0.155601   1 C  px        
+    43     -0.154139  10 C  py               34     -0.148578   7 H  s         
+    36      0.134663   8 H  s                32      0.129672   6 C  py        
+    13      0.127147   2 C  py               49     -0.127371  11 H  s         
+    12      0.125633   2 C  px               27      0.125844   6 C  px        
 
- Vector   10  Occ=2.000000D+00  E=-4.447729D-01
+ Vector   10  Occ=2.000000D+00  E=-4.447747D-01
               MO Center=  2.5D-01, -1.4D-01,  9.5D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.186663   2 C  px               42     -0.181555  10 C  px        
-    27      0.179309   6 C  px                4      0.170926   1 C  py        
-    51     -0.150141  12 H  s         
+    12     -0.186657   2 C  px               42     -0.181573  10 C  px        
+    27      0.179290   6 C  px                4      0.170877   1 C  py        
+    51     -0.150144  12 H  s                30      0.143335   6 C  s         
+    23     -0.141779   5 H  s                43     -0.138307  10 C  py        
+    46     -0.132660  10 C  px               16     -0.128645   2 C  px        
 
- Vector   11  Occ=2.000000D+00  E=-4.388780D-01
+ Vector   11  Occ=2.000000D+00  E=-4.388843D-01
               MO Center= -3.2D-01,  2.6D-01, -3.0D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.241085  10 C  pz               38     -0.172398   9 H  s         
-    48      0.170269  10 C  pz                4      0.162311   1 C  py        
-    39     -0.151032   9 H  s         
+    44      0.241102  10 C  pz               38     -0.172395   9 H  s         
+    48      0.170277  10 C  pz                4      0.162332   1 C  py        
+    39     -0.151025   9 H  s                21      0.134267   4 H  s         
+    13      0.128098   2 C  py                5      0.124851   1 C  pz        
+    22      0.120119   4 H  s                 8      0.117982   1 C  py        
 
- Vector   12  Occ=2.000000D+00  E=-3.898625D-01
+ Vector   12  Occ=2.000000D+00  E=-3.898674D-01
               MO Center= -8.9D-01, -1.0D-01, -2.8D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.289851   1 C  pz                9      0.231217   1 C  pz        
-    19     -0.199901   3 H  s                20     -0.184881   3 H  s         
-    44     -0.174304  10 C  pz               21      0.150743   4 H  s         
+     5      0.289859   1 C  pz                9      0.231224   1 C  pz        
+    19     -0.199908   3 H  s                20     -0.184888   3 H  s         
+    44     -0.174292  10 C  pz               21      0.150754   4 H  s         
+    43     -0.143125  10 C  py               48     -0.140316  10 C  pz        
+    38      0.138389   9 H  s                49     -0.136677  11 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.704266D-01
+ Vector   13  Occ=2.000000D+00  E=-3.704263D-01
               MO Center= -3.3D-01, -5.8D-01,  2.9D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.211044   1 C  py               27     -0.200151   6 C  px        
-    23     -0.196095   5 H  s                24     -0.182987   5 H  s         
-     3     -0.174635   1 C  px                8      0.172308   1 C  py        
+     4      0.211069   1 C  py               27     -0.200123   6 C  px        
+    23     -0.196111   5 H  s                24     -0.183004   5 H  s         
+     3     -0.174579   1 C  px                8      0.172329   1 C  py        
+    36     -0.144109   8 H  s                37     -0.144352   8 H  s         
+    21      0.143376   4 H  s                22      0.141628   4 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.567041D-01
+ Vector   14  Occ=2.000000D+00  E=-3.567105D-01
               MO Center=  1.8D-01,  5.6D-01, -2.7D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.276546  10 C  px               12     -0.236077   2 C  px        
-    46      0.230370  10 C  px               52      0.194843  12 H  s         
-    51      0.191652  12 H  s                 3      0.185565   1 C  px        
-    27      0.155531   6 C  px        
+    42      0.276517  10 C  px               12     -0.236107   2 C  px        
+    46      0.230347  10 C  px               52      0.194811  12 H  s         
+    51      0.191626  12 H  s                 3      0.185588   1 C  px        
+    27      0.155569   6 C  px               16     -0.145484   2 C  px        
+     7      0.143168   1 C  px               50     -0.142370  11 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.323908D-01
+ Vector   15  Occ=2.000000D+00  E=-3.323941D-01
               MO Center=  3.2D-01, -1.7D-01,  1.3D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.263496   2 C  py               43     -0.215791  10 C  py        
-    44      0.186741  10 C  pz               17      0.184289   2 C  py        
-    35      0.172073   7 H  s                47     -0.164312  10 C  py        
-     3     -0.157085   1 C  px               28     -0.157821   6 C  py        
-     4     -0.155007   1 C  py               34      0.154408   7 H  s         
+    13      0.263478   2 C  py               43     -0.215781  10 C  py        
+    44      0.186729  10 C  pz               17      0.184273   2 C  py        
+    35      0.172082   7 H  s                47     -0.164306  10 C  py        
+     3     -0.157099   1 C  px               28     -0.157839   6 C  py        
+     4     -0.154997   1 C  py               34      0.154422   7 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.401999D-01
+ Vector   16  Occ=2.000000D+00  E=-2.401970D-01
               MO Center=  6.1D-01, -3.8D-01,  2.8D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.325938   6 C  pz               29      0.299775   6 C  pz        
-    18      0.287658   2 C  pz               14      0.278144   2 C  pz        
-    32      0.190198   6 C  py               28      0.179791   6 C  py        
+    33      0.325922   6 C  pz               29      0.299760   6 C  pz        
+    18      0.287675   2 C  pz               14      0.278158   2 C  pz        
+    32      0.190191   6 C  py               28      0.179783   6 C  py        
+    39      0.134564   9 H  s                17      0.127476   2 C  py        
+    20      0.127504   3 H  s                13      0.126118   2 C  py        
 
- Vector   17  Occ=0.000000D+00  E= 3.856640D-02
+ Vector   17  Occ=0.000000D+00  E= 3.856908D-02
               MO Center=  5.1D-01, -3.8D-01,  2.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.548420   2 C  pz               33     -0.546716   6 C  pz        
-    20      0.351786   3 H  s                14      0.329979   2 C  pz        
-    32     -0.328625   6 C  py               17      0.289815   2 C  py        
-    29     -0.286311   6 C  pz               39      0.281431   9 H  s         
-    22     -0.209550   4 H  s                50     -0.199822  11 H  s         
+    18      0.548405   2 C  pz               33     -0.546736   6 C  pz        
+    20      0.351788   3 H  s                14      0.329972   2 C  pz        
+    32     -0.328632   6 C  py               17      0.289807   2 C  py        
+    29     -0.286316   6 C  pz               39      0.281426   9 H  s         
+    22     -0.209553   4 H  s                50     -0.199829  11 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.172684D-01
+ Vector   18  Occ=0.000000D+00  E= 1.172667D-01
               MO Center= -2.6D-01,  1.1D-01, -2.1D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.238291  10 C  s                 6      1.219631   1 C  s         
-    39     -0.699377   9 H  s                22     -0.667991   4 H  s         
-    50     -0.657547  11 H  s                20     -0.636601   3 H  s         
-    30      0.621316   6 C  s                52     -0.612461  12 H  s         
-    24     -0.604135   5 H  s                37     -0.514493   8 H  s         
+    45      1.238378  10 C  s                 6      1.219614   1 C  s         
+    39     -0.699467   9 H  s                22     -0.668018   4 H  s         
+    50     -0.657619  11 H  s                20     -0.636631   3 H  s         
+    30      0.621199   6 C  s                52     -0.612435  12 H  s         
+    24     -0.604067   5 H  s                37     -0.514379   8 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.533658D-01
+ Vector   19  Occ=0.000000D+00  E= 1.533634D-01
               MO Center=  4.0D-02,  1.9D-01, -1.2D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.874970  12 H  s                24      0.830780   5 H  s         
-    46     -0.798446  10 C  px               39     -0.670784   9 H  s         
-    50     -0.666978  11 H  s                37      0.560748   8 H  s         
-    22     -0.500557   4 H  s                 8      0.475484   1 C  py        
-    30     -0.446337   6 C  s                31     -0.432172   6 C  px        
+    52      0.875115  12 H  s                24      0.830855   5 H  s         
+    46     -0.798485  10 C  px               39     -0.670737   9 H  s         
+    50     -0.666911  11 H  s                37      0.560725   8 H  s         
+    22     -0.500424   4 H  s                 8      0.475487   1 C  py        
+    30     -0.446305   6 C  s                31     -0.432178   6 C  px        
 
- Vector   20  Occ=0.000000D+00  E= 1.689078D-01
+ Vector   20  Occ=0.000000D+00  E= 1.689102D-01
               MO Center=  5.2D-01, -5.4D-01,  4.6D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.017472   7 H  s                37     -0.922573   8 H  s         
-    24      0.734542   5 H  s                32      0.675662   6 C  py        
-     8      0.635537   1 C  py               52     -0.489289  12 H  s         
-    22     -0.418425   4 H  s                50      0.398668  11 H  s         
-    31      0.387906   6 C  px               46      0.389794  10 C  px        
+    35      1.017413   7 H  s                37     -0.922477   8 H  s         
+    24      0.734546   5 H  s                32      0.675594   6 C  py        
+     8      0.635564   1 C  py               52     -0.489280  12 H  s         
+    22     -0.418522   4 H  s                50      0.398792  11 H  s         
+    46      0.389839  10 C  px               31      0.387859   6 C  px        
 
- Vector   21  Occ=0.000000D+00  E= 1.827028D-01
+ Vector   21  Occ=0.000000D+00  E= 1.826989D-01
               MO Center= -7.7D-01,  9.2D-02, -2.8D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.800868   1 C  s                45     -1.486715  10 C  s         
-    22     -0.949010   4 H  s                20     -0.860595   3 H  s         
-    39      0.768688   9 H  s                52      0.709647  12 H  s         
-    24     -0.668081   5 H  s                50      0.651579  11 H  s         
-     7     -0.348996   1 C  px               48      0.230260  10 C  pz        
+     6      1.800777   1 C  s                45     -1.486731  10 C  s         
+    22     -0.949005   4 H  s                20     -0.860576   3 H  s         
+    39      0.768749   9 H  s                52      0.709771  12 H  s         
+    24     -0.668049   5 H  s                50      0.651449  11 H  s         
+     7     -0.349044   1 C  px               48      0.230332  10 C  pz        
 
- Vector   22  Occ=0.000000D+00  E= 1.899683D-01
-              MO Center= -1.5D-01,  3.1D-02, -3.0D-01, r^2= 5.5D+00
+ Vector   22  Occ=0.000000D+00  E= 1.899662D-01
+              MO Center= -1.5D-01,  3.2D-02, -3.0D-01, r^2= 5.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.930344   9 H  s                30      0.925215   6 C  s         
-    50     -0.814016  11 H  s                20      0.739492   3 H  s         
-    22     -0.687617   4 H  s                48      0.668056  10 C  pz        
-    37     -0.627433   8 H  s                35     -0.551193   7 H  s         
-    47      0.549387  10 C  py                8      0.540737   1 C  py        
+    39      0.930533   9 H  s                30      0.924290   6 C  s         
+    50     -0.814545  11 H  s                20      0.739748   3 H  s         
+    22     -0.687815   4 H  s                48      0.668354  10 C  pz        
+    37     -0.626977   8 H  s                35     -0.550569   7 H  s         
+    47      0.549677  10 C  py                8      0.540828   1 C  py        
 
- Vector   23  Occ=0.000000D+00  E= 1.996083D-01
-              MO Center=  5.3D-01, -2.0D-01,  3.6D-01, r^2= 6.0D+00
+ Vector   23  Occ=0.000000D+00  E= 1.996118D-01
+              MO Center=  5.4D-01, -2.0D-01,  3.7D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.579260   6 C  s                35     -0.956957   7 H  s         
-    45     -0.916550  10 C  s                37     -0.885283   8 H  s         
-    52      0.723934  12 H  s                22      0.623007   4 H  s         
-    50      0.584067  11 H  s                 6     -0.562701   1 C  s         
-     9     -0.562965   1 C  pz               20     -0.501995   3 H  s         
+    30      1.579890   6 C  s                35     -0.957339   7 H  s         
+    45     -0.916785  10 C  s                37     -0.885753   8 H  s         
+    52      0.724085  12 H  s                22      0.622581   4 H  s         
+    50      0.583612  11 H  s                 6     -0.563094   1 C  s         
+     9     -0.562501   1 C  pz               20     -0.501325   3 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.087301D-01
+ Vector   24  Occ=0.000000D+00  E= 2.087256D-01
               MO Center= -8.7D-01,  1.7D-01, -5.3D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.142994   3 H  s                39     -0.991913   9 H  s         
-    50      0.941789  11 H  s                 9      0.909767   1 C  pz        
-    22     -0.841392   4 H  s                48     -0.778061  10 C  pz        
-    47     -0.484081  10 C  py               15      0.332439   2 C  s         
-    45     -0.301171  10 C  s                 8      0.297398   1 C  py        
+    20      1.143100   3 H  s                39     -0.991744   9 H  s         
+    50      0.941642  11 H  s                 9      0.909889   1 C  pz        
+    22     -0.841551   4 H  s                48     -0.777935  10 C  pz        
+    47     -0.483954  10 C  py               15      0.332492   2 C  s         
+    45     -0.301177  10 C  s                 8      0.297461   1 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.354144D-01
+ Vector   25  Occ=0.000000D+00  E= 2.354151D-01
               MO Center=  1.8D-01, -2.5D-01,  2.8D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.095477   5 H  s                52     -0.978560  12 H  s         
-    35     -0.855604   7 H  s                46      0.801861  10 C  px        
-     8      0.683163   1 C  py               37      0.666291   8 H  s         
-    45      0.632073  10 C  s                22     -0.615956   4 H  s         
-    50      0.584159  11 H  s                 7     -0.481282   1 C  px        
+    24      1.095492   5 H  s                52     -0.978459  12 H  s         
+    35     -0.855687   7 H  s                46      0.801782  10 C  px        
+     8      0.683169   1 C  py               37      0.666266   8 H  s         
+    45      0.632197  10 C  s                22     -0.615928   4 H  s         
+    50      0.584114  11 H  s                 7     -0.481287   1 C  px        
 
- Vector   26  Occ=0.000000D+00  E= 2.568521D-01
+ Vector   26  Occ=0.000000D+00  E= 2.568446D-01
               MO Center= -2.6D-01, -4.2D-02, -1.0D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.872269   2 C  s                 6     -1.093656   1 C  s         
-    45     -1.093806  10 C  s                 7     -0.998459   1 C  px        
-    47      1.000094  10 C  py               30     -0.740644   6 C  s         
-    16     -0.609842   2 C  px                8     -0.547561   1 C  py        
-    46      0.370804  10 C  px               39      0.363904   9 H  s         
+    15      2.872135   2 C  s                 6     -1.093610   1 C  s         
+    45     -1.093738  10 C  s                 7     -0.998452   1 C  px        
+    47      1.000093  10 C  py               30     -0.740701   6 C  s         
+    16     -0.609859   2 C  px                8     -0.547530   1 C  py        
+    46      0.370846  10 C  px               39      0.363925   9 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.447541D-01
+ Vector   27  Occ=0.000000D+00  E= 3.447505D-01
               MO Center=  3.0D-01, -1.2D-01,  9.5D-02, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.784328   2 C  py               16      1.379207   2 C  px        
-     7      1.270153   1 C  px               45     -1.253208  10 C  s         
-    32     -1.231999   6 C  py               37      1.158785   8 H  s         
-    47      1.145810  10 C  py                6      1.137634   1 C  s         
-    35     -1.104154   7 H  s                18     -0.756185   2 C  pz        
+    17      1.784266   2 C  py               16      1.379175   2 C  px        
+     7      1.270144   1 C  px               45     -1.253091  10 C  s         
+    32     -1.232056   6 C  py               37      1.158882   8 H  s         
+    47      1.145733  10 C  py                6      1.137622   1 C  s         
+    35     -1.104254   7 H  s                18     -0.756143   2 C  pz        
 
- Vector   28  Occ=0.000000D+00  E= 4.336848D-01
+ Vector   28  Occ=0.000000D+00  E= 4.336883D-01
               MO Center=  1.1D+00, -5.9D-01,  4.9D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.936374   6 C  s                16     -2.589318   2 C  px        
-    31     -2.451167   6 C  px               15     -2.339227   2 C  s         
-    17      1.307406   2 C  py               32      1.161496   6 C  py        
-    18     -1.132498   2 C  pz               33     -0.966370   6 C  pz        
-     8     -0.851781   1 C  py               46      0.815562  10 C  px        
+    30      2.936408   6 C  s                16     -2.589300   2 C  px        
+    31     -2.451168   6 C  px               15     -2.339332   2 C  s         
+    17      1.307372   2 C  py               32      1.161496   6 C  py        
+    18     -1.132497   2 C  pz               33     -0.966406   6 C  pz        
+     8     -0.851757   1 C  py               46      0.815542  10 C  px        
 
- Vector   29  Occ=0.000000D+00  E= 6.499545D-01
+ Vector   29  Occ=0.000000D+00  E= 6.499500D-01
               MO Center= -4.3D-01,  1.2D-01, -1.8D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    46     -0.585656  10 C  px                8      0.580050   1 C  py        
-    42      0.465672  10 C  px                4     -0.459391   1 C  py        
-    47     -0.375954  10 C  py                9     -0.368735   1 C  pz        
-    23      0.361964   5 H  s                51      0.355477  12 H  s         
-    15     -0.332845   2 C  s                27     -0.289415   6 C  px        
+    46     -0.585723  10 C  px                8      0.580053   1 C  py        
+    42      0.465692  10 C  px                4     -0.459400   1 C  py        
+    47     -0.375988  10 C  py                9     -0.368739   1 C  pz        
+    23      0.361952   5 H  s                51      0.355483  12 H  s         
+    15     -0.332884   2 C  s                27     -0.289370   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.888877D-01
+              MO Center= -3.7D-01, -5.7D-01,  1.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.061331   1 C  px                3     -0.702439   1 C  px        
+    16      0.650035   2 C  px               32     -0.539614   6 C  py        
+    46     -0.437570  10 C  px               31     -0.413269   6 C  px        
+     6      0.367260   1 C  s                48     -0.337521  10 C  pz        
+    27      0.330748   6 C  px               15     -0.321455   2 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.081510D-01
+              MO Center=  4.1D-01, -7.0D-02,  5.1D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.841049  10 C  py               29     -0.614690   6 C  pz        
+     9      0.584680   1 C  pz               33      0.566478   6 C  pz        
+    43     -0.443583  10 C  py               17      0.404151   2 C  py        
+    14     -0.378517   2 C  pz               16     -0.324376   2 C  px        
+     5     -0.285849   1 C  pz               45     -0.278470  10 C  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.192655D-01
+              MO Center=  1.6D-01,  1.9D-01, -2.8D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.712593   2 C  px               47     -0.684965  10 C  py        
+    48      0.628227  10 C  pz                8      0.620417   1 C  py        
+    15     -0.548322   2 C  s                 7      0.496945   1 C  px        
+    43      0.498611  10 C  py               44     -0.481564  10 C  pz        
+    30     -0.438978   6 C  s                18      0.406637   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.673479D-01
+              MO Center= -2.2D-01,  1.7D-01, -1.1D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.939201  10 C  pz                9     -0.677161   1 C  pz        
+    47      0.662105  10 C  py               44     -0.601689  10 C  pz        
+     8     -0.578245   1 C  py                5      0.429871   1 C  pz        
+    18     -0.398091   2 C  pz               38      0.347405   9 H  s         
+    19     -0.333222   3 H  s                21      0.307772   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.170037D-01
+              MO Center=  5.2D-01, -2.0D-01,  2.7D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.675070   2 C  px               30     -0.665981   6 C  s         
+    17     -0.642700   2 C  py               33      0.594867   6 C  pz        
+    32      0.566861   6 C  py               29     -0.533740   6 C  pz        
+    28     -0.508310   6 C  py               48     -0.502679  10 C  pz        
+     9     -0.408263   1 C  pz               45      0.356706  10 C  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.419357D-01
+              MO Center=  3.6D-01,  8.3D-02,  1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.897275   2 C  px               17      0.716929   2 C  py        
+    13     -0.662373   2 C  py               47      0.608884  10 C  py        
+    30     -0.599491   6 C  s                 9     -0.494921   1 C  pz        
+     8      0.484789   1 C  py               33     -0.424020   6 C  pz        
+     6      0.419420   1 C  s                51     -0.410925  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.541930D-01
+              MO Center=  9.9D-01, -4.7D-01,  5.0D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.659987   8 H  s                12      0.600221   2 C  px        
+     7     -0.593941   1 C  px               16     -0.504698   2 C  px        
+    31     -0.496694   6 C  px               34      0.464207   7 H  s         
+    30     -0.420096   6 C  s                27      0.400606   6 C  px        
+    17     -0.384237   2 C  py               33     -0.352232   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.772986D-01
+              MO Center= -1.4D-01, -4.6D-01,  2.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.534872   2 C  pz                9     -0.947781   1 C  pz        
+    30     -0.777309   6 C  s                16      0.737513   2 C  px        
+    45      0.702886  10 C  s                14     -0.668442   2 C  pz        
+    46     -0.613871  10 C  px               17     -0.600799   2 C  py        
+    47     -0.548209  10 C  py                7     -0.543002   1 C  px        
+
+ Vector   38  Occ=0.000000D+00  E= 9.321751D-01
+              MO Center= -1.8D-01, -2.8D-02, -8.5D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.203650   1 C  py               16      1.166638   2 C  px        
+    17     -1.126180   2 C  py               48      1.022075  10 C  pz        
+    30     -0.890974   6 C  s                46     -0.804979  10 C  px        
+    47      0.730369  10 C  py               22     -0.706518   4 H  s         
+    50     -0.709656  11 H  s                 9      0.697791   1 C  pz        
+
+ Vector   39  Occ=0.000000D+00  E= 9.782716D-01
+              MO Center= -6.8D-01, -3.9D-02, -2.9D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.872457   2 C  px               30     -0.814083   6 C  s         
+    18      0.740743   2 C  pz                9     -0.646250   1 C  pz        
+    20     -0.617907   3 H  s                 8      0.555640   1 C  py        
+    19      0.541467   3 H  s                17     -0.500759   2 C  py        
+    38      0.470269   9 H  s                21      0.464599   4 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.925037D-01
+              MO Center=  2.2D-01,  1.7D-01, -1.1D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.461343  10 C  px               17     -1.009297   2 C  py        
+    16     -0.962820   2 C  px               52     -0.932799  12 H  s         
+     6     -0.798292   1 C  s                 9     -0.759520   1 C  pz        
+     8      0.720084   1 C  py               42     -0.704723  10 C  px        
+    37     -0.693170   8 H  s                24      0.669545   5 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.041805D+00
+              MO Center= -6.0D-01, -5.7D-02, -2.6D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.833671   3 H  s                18      0.694596   2 C  pz        
+    19     -0.631620   3 H  s                37     -0.555534   8 H  s         
+    21      0.516783   4 H  s                39      0.516330   9 H  s         
+    50     -0.516544  11 H  s                31      0.511499   6 C  px        
+    49      0.483753  11 H  s                22     -0.469058   4 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.057632D+00
+              MO Center=  6.0D-01, -4.5D-01,  4.4D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.360252   6 C  py               37     -1.227186   8 H  s         
+    35      1.209817   7 H  s                31      0.897769   6 C  px        
+    22      0.788948   4 H  s                46     -0.789707  10 C  px        
+    28     -0.669353   6 C  py                8     -0.607224   1 C  py        
+    52      0.553166  12 H  s                33     -0.538744   6 C  pz        
+
+ Vector   43  Occ=0.000000D+00  E= 1.085146D+00
+              MO Center= -1.4D-01,  5.1D-02, -5.3D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.884066   9 H  s                20     -0.716765   3 H  s         
+    51      0.691662  12 H  s                38     -0.601223   9 H  s         
+    23     -0.577380   5 H  s                16      0.567514   2 C  px        
+    19      0.530898   3 H  s                52     -0.531738  12 H  s         
+    46     -0.461846  10 C  px                6      0.432722   1 C  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.087445D+00
+              MO Center= -7.2D-01,  1.5D-01, -7.2D-02, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      0.780019   4 H  s                39      0.735369   9 H  s         
+    50     -0.732791  11 H  s                49      0.632461  11 H  s         
+    21     -0.624981   4 H  s                32     -0.588568   6 C  py        
+    23      0.578831   5 H  s                 9     -0.568748   1 C  pz        
+    20     -0.504213   3 H  s                31     -0.456939   6 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.117259D+00
+              MO Center= -1.7D-01, -3.6D-01,  1.9D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.112862   5 H  s                23     -0.765172   5 H  s         
+    51     -0.655495  12 H  s                30      0.621024   6 C  s         
+    35     -0.597982   7 H  s                52      0.565501  12 H  s         
+     6     -0.555395   1 C  s                16     -0.463741   2 C  px        
+    49      0.434726  11 H  s                 9     -0.425234   1 C  pz        
+
+ Vector   46  Occ=0.000000D+00  E= 1.145065D+00
+              MO Center=  2.7D-01,  4.9D-01, -2.9D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.093256  10 C  py               52     -1.009589  12 H  s         
+    17      0.905938   2 C  py               16     -0.890856   2 C  px        
+    31     -0.790151   6 C  px               18     -0.653329   2 C  pz        
+    37      0.634755   8 H  s                50     -0.588128  11 H  s         
+     6     -0.572990   1 C  s                46      0.534283  10 C  px        
+
+ Vector   47  Occ=0.000000D+00  E= 1.165843D+00
+              MO Center= -1.2D-01, -2.3D-01,  1.1D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.512666   2 C  px               30     -1.531154   6 C  s         
+    31      1.296692   6 C  px               17     -1.173464   2 C  py        
+    18      1.024111   2 C  pz               45      0.909480  10 C  s         
+     8      0.834445   1 C  py               35     -0.654867   7 H  s         
+    12     -0.607686   2 C  px               15      0.605650   2 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.431423D+00
+              MO Center=  5.0D-01, -3.5D-01,  2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.356319   6 C  s                26     -1.268975   6 C  s         
+    11     -0.927335   2 C  s                15      0.879047   2 C  s         
+    16     -0.866522   2 C  px               37     -0.635428   8 H  s         
+    35     -0.606666   7 H  s                 2     -0.555127   1 C  s         
+    45      0.531700  10 C  s                41     -0.513952  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.514386D+00
+              MO Center=  6.8D-01, -4.6D-01,  3.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.102189   2 C  py               32     -2.260669   6 C  py        
+    16      2.242277   2 C  px               45     -1.642909  10 C  s         
+    31     -1.461063   6 C  px               18     -1.353766   2 C  pz        
+     6      1.330090   1 C  s                33      1.050358   6 C  pz        
+    35     -0.823035   7 H  s                 7      0.817221   1 C  px        
+
+ Vector   50  Occ=0.000000D+00  E= 1.756292D+00
+              MO Center=  4.0D-01, -2.5D-01,  1.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.562384   6 C  s                 6     -2.259651   1 C  s         
+    16     -1.804495   2 C  px               45     -1.768500  10 C  s         
+    15     -1.556455   2 C  s                26     -1.270184   6 C  s         
+     2      1.015712   1 C  s                41      0.974637  10 C  s         
+    31     -0.813405   6 C  px               32      0.744372   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.898161D+00
+              MO Center=  1.8D-01,  3.2D-02,  3.8D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.146721   2 C  s                45     -3.003862  10 C  s         
+    30     -2.485580   6 C  s                 6     -2.067211   1 C  s         
+    11     -1.656697   2 C  s                41      1.065729  10 C  s         
+     2      0.717683   1 C  s                31      0.669275   6 C  px        
+    47      0.597468  10 C  py               16      0.529673   2 C  px        
+
+ Vector   52  Occ=0.000000D+00  E= 2.047193D+00
+              MO Center= -5.9D-01,  5.3D-02, -1.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.332467   1 C  s                45     -3.766417  10 C  s         
+    17      2.176631   2 C  py               16      1.663465   2 C  px        
+     2     -1.569712   1 C  s                41      1.422630  10 C  s         
+    18     -0.831997   2 C  pz                7      0.818742   1 C  px        
+    47      0.779968  10 C  py               32     -0.748746   6 C  py        
 
 
  center of mass
  --------------
- x =   0.16164116 y =  -0.23647117 z =   0.10727252
+ x =   0.16164811 y =  -0.23647184 z =   0.10727350
 
  moments of inertia (a.u.)
  ------------------
-         207.823201776169         -23.166532541232         -21.415941161248
-         -23.166532541232         246.846831944234          73.420182114792
-         -21.415941161248          73.420182114792         340.049274811891
+         207.823672786277         -23.165995600798         -21.416955486769
+         -23.165995600798         246.846944232850          73.420212137775
+         -21.416955486769          73.420212137775         340.049155610363
 
      Multipole analysis of the density
      ---------------------------------
@@ -53872,19 +88192,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.161317     -2.118714     -2.118714      4.076110
-     1   0 1 0      0.047610      3.613009      3.613009     -7.178409
-     1   0 0 1     -0.099152     -1.408945     -1.408945      2.718739
+     1   1 0 0     -0.161110     -2.118699     -2.118699      4.076287
+     1   0 1 0      0.047484      3.612955      3.612955     -7.178426
+     1   0 0 1     -0.099069     -1.408917     -1.408917      2.718764
 
-     2   2 0 0    -19.156610    -71.290914    -71.290914    123.425218
-     2   1 1 0      0.414786     -7.179831     -7.179831     14.774448
-     2   1 0 1      0.032642     -6.513860     -6.513860     13.060363
-     2   0 2 0    -19.478898    -60.041324    -60.041324    100.603751
-     2   0 1 1     -0.475937     23.057292     23.057292    -46.590521
-     2   0 0 2    -20.493888    -30.377589    -30.377589     40.261289
+     2   2 0 0    -19.156102    -71.290562    -71.290562    123.425022
+     2   1 1 0      0.414520     -7.179780     -7.179780     14.774080
+     2   1 0 1      0.032786     -6.514077     -6.514077     13.060941
+     2   0 2 0    -19.478605    -60.041174    -60.041174    100.603742
+     2   0 1 1     -0.476048     23.057203     23.057203    -46.590454
+     2   0 0 2    -20.493746    -30.377605    -30.377605     40.261463
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -53905,48 +88286,74 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.260981  -1.549371   0.356213   -0.000093   0.000817  -0.002985
-   2 C       0.301231  -0.280075   0.271518   -0.001168   0.001573  -0.004451
-   3 H      -2.902543  -2.094085  -1.548069   -0.002578  -0.001487  -0.000827
-   4 H      -3.690220  -0.265337   1.129157    0.000722  -0.000248  -0.001305
-   5 H      -2.181478  -3.248203   1.518871    0.001740   0.002530  -0.001588
-   6 C       2.417985  -1.318081   1.126393   -0.000918   0.000134  -0.008724
-   7 H       2.388471  -3.063734   2.175409   -0.003042   0.006669  -0.000199
-   8 H       4.212533  -0.353246   0.901368   -0.001511   0.001594  -0.001947
-   9 H       0.060710   1.367500  -3.105133    0.008372  -0.021579   0.009164
-  10 C       0.373947   2.135843  -1.204160   -0.002050   0.003385   0.001827
-  11 H      -1.033140   3.502101  -0.499047    0.001424   0.004782   0.011404
-  12 H       2.228686   3.046702  -1.153601   -0.000899   0.001829  -0.000370
+   1 C      -2.260971  -1.549370   0.356206   -0.000092   0.000817  -0.002983
+   2 C       0.301251  -0.280086   0.271513   -0.001166   0.001575  -0.004451
+   3 H      -2.902546  -2.094081  -1.548082   -0.002578  -0.001487  -0.000828
+   4 H      -3.690208  -0.265326   1.129159    0.000722  -0.000249  -0.001305
+   5 H      -2.181468  -3.248200   1.518862    0.001740   0.002529  -0.001588
+   6 C       2.417994  -1.318080   1.126411   -0.000917   0.000134  -0.008724
+   7 H       2.388459  -3.063732   2.175400   -0.003042   0.006669  -0.000199
+   8 H       4.212520  -0.353243   0.901379   -0.001513   0.001593  -0.001948
+   9 H       0.060693   1.367491  -3.105131    0.008372  -0.021579   0.009163
+  10 C       0.373943   2.135848  -1.204161   -0.002049   0.003388   0.001829
+  11 H      -1.033147   3.502098  -0.499028    0.001424   0.004782   0.011403
+  12 H       2.228682   3.046693  -1.153609   -0.000900   0.001828  -0.000370
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.08   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.13   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     9
- neb: final energy  -156.36598789950523     
- neb: sum0,sum0_old=   9.9039167965708930E-003   1.1909100378456054E-002                    1 T  0.10000000000000002     
+ neb: final energy  -156.36598746399935     
+ neb: sum0a,sum0b,sum0,sum0_old=   1.1906966708718526E-002   9.9017205317382499E-003   9.9017205317382499E-003   1.1906966708718526E-002                    1 T  0.10000000000000002     
+ neb: imax,Gmax=                  171   2.2973284438193246E-002
 
  neb: Path Energy #                   10
- ----------------------------
- neb:                     1  -156.37324321739513     
- neb:                     2  -156.36603383657163     
- neb:                     3  -156.33953403663801     
- neb:                     4  -156.27665814130927     
- neb:                     5  -156.20755325979738     
- neb:                     6  -156.20725254467237     
- neb:                     7  -156.27605661445196     
- neb:                     8  -156.33929040293754     
- neb:                     9  -156.36598789950523     
- neb:                    10  -156.37324274682101     
+ neb: ----------------------------
+ neb:                     1  -156.37324303279348     
+ neb:                     2  -156.36603312669786     
+ neb:                     3  -156.33953230829968     
+ neb:                     4  -156.27665428331733     
+ neb:                     5  -156.20755311812283     
+ neb:                     6  -156.20725355366415     
+ neb:                     7  -156.27605542249268     
+ neb:                     8  -156.33929030477043     
+ neb:                     9  -156.36598746399935     
+ neb:                    10  -156.37324256572685     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.156E+03                                       *        *                           
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                    *                            *                 
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                           *                                              *        
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                 *                                                                *
+ neb: -0.156E+03 *                                                                         *
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.550E+01                            0.100E+02
+ neb:                                            Path
 
-
- XYZ FILE for bead_list:bead_list                                         
+ XYZ FILE for bead_list:bead                                              
  ------------------------------------------
                    12
- energy=  -156.37324321739513     
+energy=   -156.373243
 C          -1.300280   -0.634751    0.116911
 C           0.005174    0.129343    0.001902
 H          -1.454897   -1.265552   -0.768832
@@ -53960,119 +88367,119 @@ C           0.058497    1.462640    0.021371
 H          -0.837380    2.067801    0.121336
 H           0.999949    1.996997   -0.061952
                    12
- energy=  -156.36603383657163     
-C          -1.286405   -0.660151    0.139480
-C           0.007314    0.122210    0.061908
-H          -1.463287   -1.236848   -0.782429
-H          -2.129764    0.014980    0.285854
-H          -1.255976   -1.380204    0.965091
-C           1.239244   -0.719508   -0.077771
-H           1.319446   -1.455656    0.739541
-H           2.157668   -0.125668   -0.088748
-H           1.065037   -1.116925   -1.085858
-C           0.074739    1.442806   -0.050129
-H          -0.806766    2.056484    0.040033
-H           1.033878    1.936635   -0.163419
+energy=   -156.366033
+C          -1.286399   -0.660150    0.139474
+C           0.007315    0.122221    0.061896
+H          -1.463285   -1.236856   -0.782435
+H          -2.129758    0.014980    0.285851
+H          -1.255964   -1.380202    0.965092
+C           1.239244   -0.719511   -0.077769
+H           1.319437   -1.455649    0.739557
+H           2.157663   -0.125670   -0.088751
+H           1.065025   -1.116928   -1.085857
+C           0.074741    1.442815   -0.050119
+H          -0.806767    2.056475    0.040028
+H           1.033876    1.936628   -0.163413
                    12
- energy=  -156.33953403663801     
-C          -1.273432   -0.687995    0.157814
-C           0.009474    0.111919    0.106820
-H          -1.477149   -1.208659   -0.793659
-H          -2.103129   -0.015896    0.358420
-H          -1.230015   -1.458058    0.934470
-C           1.239598   -0.717807   -0.028621
-H           1.294899   -1.497424    0.767949
-H           2.165653   -0.134951    0.034162
-H           0.944550   -0.833618   -1.115555
-C           0.091788    1.411735   -0.133402
-H          -0.772897    2.036825   -0.038705
-H           1.065787    1.872080   -0.266139
+energy=   -156.339532
+C          -1.273431   -0.687997    0.157805
+C           0.009473    0.111919    0.106805
+H          -1.477152   -1.208667   -0.793663
+H          -2.103125   -0.015895    0.358416
+H          -1.230006   -1.458054    0.934471
+C           1.239599   -0.717810   -0.028616
+H           1.294894   -1.497412    0.767966
+H           2.165649   -0.134951    0.034156
+H           0.944541   -0.833620   -1.115551
+C           0.091791    1.411741   -0.133394
+H          -0.772896    2.036821   -0.038712
+H           1.065790    1.872076   -0.266132
                    12
- energy=  -156.27665814130927     
-C          -1.260507   -0.715395    0.162292
-C           0.026285    0.083729    0.093815
-H          -1.497150   -1.191764   -0.801484
-H          -2.072195   -0.039383    0.413377
-H          -1.207340   -1.515073    0.907852
-C           1.260253   -0.727593    0.054229
-H           1.284903   -1.532915    0.840835
-H           2.183701   -0.144569    0.132935
-H           0.780435   -0.547833   -1.157385
-C           0.107298    1.377156   -0.223843
-H          -0.741777    2.009901   -0.094760
-H           1.091220    1.821890   -0.344312
+energy=   -156.276654
+C          -1.260504   -0.715396    0.162280
+C           0.026286    0.083729    0.093787
+H          -1.497154   -1.191774   -0.801486
+H          -2.072189   -0.039383    0.413371
+H          -1.207330   -1.515066    0.907855
+C           1.260253   -0.727604    0.054222
+H           1.284899   -1.532900    0.840863
+H           2.183697   -0.144568    0.132928
+H           0.780418   -0.547826   -1.157366
+C           0.107305    1.377161   -0.223828
+H          -0.741776    2.009893   -0.094768
+H           1.091222    1.821886   -0.344303
                    12
- energy=  -156.20755325979738     
-C          -1.251208   -0.735977    0.158041
-C           0.070948    0.018125    0.027196
-H          -1.513191   -1.186485   -0.804410
-H          -2.048360   -0.048865    0.438348
-H          -1.196473   -1.542278    0.894841
-C           1.297859   -0.746338    0.191191
-H           1.287691   -1.563643    0.917264
-H           2.203682   -0.152853    0.183996
-H           0.596133   -0.299642   -1.212806
-C           0.121290    1.353549   -0.309991
-H          -0.720039    1.984443   -0.120598
-H           1.106796    1.798117   -0.379518
+energy=   -156.207553
+C          -1.251206   -0.735978    0.158025
+C           0.070955    0.018118    0.027149
+H          -1.513198   -1.186496   -0.804412
+H          -2.048353   -0.048863    0.438343
+H          -1.196463   -1.542270    0.894843
+C           1.297864   -0.746356    0.191176
+H           1.287686   -1.563628    0.917295
+H           2.203680   -0.152852    0.183993
+H           0.596105   -0.299627   -1.212774
+C           0.121299    1.353555   -0.309972
+H          -0.720038    1.984435   -0.120604
+H           1.106797    1.798115   -0.379510
                    12
- energy=  -156.20725254467237     
-C          -1.242045   -0.752234    0.162924
-C           0.119586   -0.068245    0.052268
-H          -1.517615   -1.178714   -0.806635
-H          -2.032901   -0.054509    0.452256
-H          -1.197045   -1.562872    0.888893
-C           1.296826   -0.734258    0.320543
-H           1.293351   -1.589332    0.961392
-H           2.210783   -0.162976    0.211307
-H           0.455461   -0.050204   -1.287900
-C           0.143403    1.304547   -0.427887
-H          -0.692207    1.950316   -0.146460
-H           1.117530    1.776633   -0.397149
+energy=   -156.207254
+C          -1.242042   -0.752238    0.162911
+C           0.119596   -0.068260    0.052235
+H          -1.517624   -1.178717   -0.806639
+H          -2.032891   -0.054503    0.452257
+H          -1.197040   -1.562867    0.888890
+C           1.296830   -0.734244    0.320563
+H           1.293347   -1.589328    0.961384
+H           2.210778   -0.162973    0.211306
+H           0.455450   -0.050211   -1.287867
+C           0.143397    1.304545   -0.427915
+H          -0.692205    1.950317   -0.146427
+H           1.117531    1.776630   -0.397145
                    12
- energy=  -156.27605661445196     
-C          -1.231784   -0.766396    0.177850
-C           0.131403   -0.103225    0.149676
-H          -1.513672   -1.162426   -0.809855
-H          -2.020373   -0.069067    0.477812
-H          -1.196618   -1.596271    0.877112
-C           1.287033   -0.718324    0.408929
-H           1.295428   -1.606543    0.999613
-H           2.212639   -0.170337    0.255856
-H           0.345710    0.225311   -1.391090
-C           0.170924    1.207658   -0.530253
-H          -0.650895    1.902326   -0.199160
-H           1.125331    1.735447   -0.432938
+energy=   -156.276055
+C          -1.231779   -0.766398    0.177841
+C           0.131411   -0.103234    0.149662
+H          -1.513679   -1.162426   -0.809859
+H          -2.020366   -0.069062    0.477814
+H          -1.196614   -1.596269    0.877108
+C           1.287036   -0.718316    0.408944
+H           1.295425   -1.606542    0.999605
+H           2.212635   -0.170333    0.255859
+H           0.345700    0.225308   -1.391079
+C           0.170919    1.207656   -0.530264
+H          -0.650894    1.902327   -0.199137
+H           1.125332    1.735441   -0.432941
                    12
- energy=  -156.33929040293754     
-C          -1.216000   -0.790028    0.189098
-C           0.141485   -0.122938    0.177727
-H          -1.518115   -1.135991   -0.814408
-H          -1.993680   -0.099815    0.530909
-H          -1.181786   -1.653877    0.847081
-C           1.284215   -0.706448    0.506076
-H           1.286147   -1.619148    1.066666
-H           2.219858   -0.178261    0.351588
-H           0.198583    0.495032   -1.517226
-C           0.187530    1.150996   -0.593660
-H          -0.599794    1.863717   -0.250422
-H           1.146684    1.674912   -0.509876
+energy=   -156.339290
+C          -1.215997   -0.790029    0.189096
+C           0.141488   -0.122938    0.177724
+H          -1.518118   -1.135992   -0.814411
+H          -1.993675   -0.099814    0.530909
+H          -1.181783   -1.653878    0.847077
+C           1.284218   -0.706449    0.506080
+H           1.286144   -1.619148    1.066665
+H           2.219856   -0.178259    0.351595
+H           0.198575    0.495032   -1.517228
+C           0.187529    1.151002   -0.593656
+H          -0.599795    1.863717   -0.250418
+H           1.146684    1.674908   -0.509880
                    12
- energy=  -156.36598789950523     
-C          -1.196459   -0.819892    0.188500
-C           0.159404   -0.148209    0.143681
-H          -1.535959   -1.108141   -0.819203
-H          -1.952779   -0.140410    0.597524
-H          -1.154388   -1.718875    0.803751
-C           1.279542   -0.697498    0.596061
-H           1.263924   -1.621258    1.151176
-H           2.229175   -0.186930    0.476983
-H           0.032126    0.723650   -1.643165
-C           0.197884    1.130239   -0.637214
-H          -0.546714    1.853231   -0.264084
-H           1.179370    1.612245   -0.610459
+energy=   -156.365987
+C          -1.196454   -0.819891    0.188496
+C           0.159415   -0.148215    0.143678
+H          -1.535961   -1.108139   -0.819209
+H          -1.952773   -0.140405    0.597525
+H          -1.154383   -1.718872    0.803747
+C           1.279547   -0.697498    0.596071
+H           1.263918   -1.621257    1.151172
+H           2.229169   -0.186928    0.476989
+H           0.032117    0.723645   -1.643164
+C           0.197882    1.130242   -0.637214
+H          -0.546717    1.853230   -0.264074
+H           1.179367    1.612240   -0.610464
                    12
- energy=  -156.37324274682101     
+energy=   -156.373243
 C          -1.178322   -0.851261    0.183347
 C           0.178548   -0.178682    0.094844
 H          -1.557872   -1.083366   -0.820835
@@ -54086,14 +88493,14 @@ C           0.205069    1.115551   -0.696073
 H          -0.484929    1.848265   -0.256349
 H           1.208645    1.550506   -0.716648
 
- neb: imax,Gmax=                  171   2.2988660002737065E-002
       
      NEB Method
-     algorithm      =         0
+     algorithm      =         3 (QN Fixed Point - Damped Verlet)
      maxiter        =        10
      nbeads         =        10
      nhist          =        10
      natoms         =        12
+     system type    =         0
      stepsize       = 0.100E+00
      trust          = 0.100E+00
      kbeads         = 0.100E+00
@@ -54101,66 +88508,52 @@ H           1.208645    1.550506   -0.716648
      Grms tolerance = 0.300E-03
      Xmax tolerance = 0.180E-03
      Xrms tolerance = 0.120E-03
+     First Replica  = frozen
+     Last Replica   = frozen
       
 
      Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
      ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb   10    -156.306484    -156.207553    -156.373243    -156.207253  0.22989  0.00276  0.00366  0.30377   5452.1
-                                              ok                    
+@neb   10    -156.306482    -156.207553    -156.373243    -156.207254  0.02297  0.00524  0.00694  0.03037     64.2
+                                                                    
 
+ it,converged=                   10 F
 @neb   NEB calculation not converged
+@neb  Try increasing number of steps or...Try increasing the number of beads.
+@neb
+@neb                                          Final NEB Path Energy
+@neb Energy (au)
+@neb -0.156E+03                                       *        *                           
+@neb   :                                                                                   
+@neb   :                                                                                   
+@neb   :                                                                                   
+@neb   :                                                                                   
+@neb   :                                                                                   
+@neb   :                                                                                   
+@neb   :                                                                                   
+@neb   :                                    *                            *                 
+@neb   :                                                                                   
+@neb   :                                                                                   
+@neb   :                                                                                   
+@neb   :                                                                                   
+@neb   :                                                                                   
+@neb   :                                                                                   
+@neb   :                           *                                              *        
+@neb   :                                                                                   
+@neb   :                                                                                   
+@neb   :                 *                                                                *
+@neb -0.156E+03 *                                                                         *
+@neb            |....................................|....................................|
+@neb       0.100E+01                            0.550E+01                            0.100E+02
+@neb                                            Path
 
- Task  times  cpu:      305.6s     wall:      451.4s
+ Task  times  cpu:       51.1s     wall:       51.1s
 
 
                                 NWChem Input Module
                                 -------------------
 
 
- nbeads,nbeads_exist=                   10                   10
- loading geom2=bead_000001:geom
- nbeads,nbeads_exist=                   10                   10
- loading geom2=bead_000001:geom
- nbeads,nbeads_exist=                   10                   10
- nbeads,nbeads_exist=                   10                   10
- loading geom2=bead_000001:geom
- loading geom2=bead_000001:geom
- loading geom2=bead_000002:geom
- loading geom2=bead_000002:geom
- loading geom2=bead_000002:geom
- loading geom2=bead_000002:geom
- loading geom2=bead_000003:geom
- loading geom2=bead_000003:geom
- loading geom2=bead_000003:geom
- loading geom2=bead_000003:geom
- loading geom2=bead_000004:geom
- loading geom2=bead_000004:geom
- loading geom2=bead_000004:geom
- loading geom2=bead_000004:geom
- loading geom2=bead_000005:geom
- loading geom2=bead_000005:geom
- loading geom2=bead_000005:geom
- loading geom2=bead_000005:geom
- loading geom2=bead_000006:geom
- loading geom2=bead_000006:geom
- loading geom2=bead_000006:geom
- loading geom2=bead_000006:geom
- loading geom2=bead_000007:geom
- loading geom2=bead_000007:geom
- loading geom2=bead_000007:geom
- loading geom2=bead_000007:geom
- loading geom2=bead_000008:geom
- loading geom2=bead_000008:geom
- loading geom2=bead_000008:geom
- loading geom2=bead_000008:geom
- loading geom2=bead_000009:geom
- loading geom2=bead_000009:geom
- loading geom2=bead_000009:geom
- loading geom2=bead_000009:geom
- loading geom2=bead_000010:geom
- loading geom2=bead_000010:geom
- loading geom2=bead_000010:geom
- loading geom2=bead_000010:geom
 @zts
 @zts String method.
 @zts Temperature          =   0.00000
@@ -54169,11 +88562,12 @@ H           1.208645    1.550506   -0.716648
 @zts Maximum Time Steps   =        10
 @zts Number of replicas   =        10
 @zts Number of histories  =         5
+@zts algorithm            = 3 (QN Fixed Point - Damped Verlet)
 @zts String Interpolator  =         1
 @zts First Replica        = frozen
 @zts Last Replica         = frozen
 @zts
-@zts  Step     xrms     xmax        E start       E middle          E end          E max      E average
+@zts  Step       xrms       xmax        E start       E middle          E end          E max      E average Walltime
  string: running bead                     1
 
                                  NWChem DFT Module
@@ -54183,6 +88577,16 @@ H           1.208645    1.550506   -0.716648
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -54199,9 +88603,9 @@ H           1.208645    1.550506   -0.716648
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -54230,7 +88634,7 @@ H           1.208645    1.550506   -0.716648
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -54242,322 +88646,576 @@ H           1.208645    1.550506   -0.716648
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    370.9
-   Time prior to 1st pass:    370.9
+   Time after variat. SCF:     64.5
+   Time prior to 1st pass:     64.5
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215484
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.906D+05 #integrals = 8.737D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1149108
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3732432177 -2.76D+02  2.65D-10  1.51D-16   372.5
-  Singularity in Pulay matrix. Error and Fock matrices removed. 
- d= 0,ls=0.0,diis     2   -156.3732432177 -1.14D-13  8.71D-11  6.39D-18   373.0
-  Singularity in Pulay matrix. Error and Fock matrices removed. 
- d= 0,ls=0.0,diis     3   -156.3732432177 -6.82D-13  1.61D-10  1.95D-17   373.3
-  Singularity in Pulay matrix. Error and Fock matrices removed. 
- d= 0,ls=0.0,diis     4   -156.3732432177  7.96D-13  3.04D-10  6.66D-17   373.6
- d= 0,ls=0.0,diis     5   -156.3732432177 -1.65D-12  2.00D-10  2.35D-16   373.9
-  Singularity in Pulay matrix. Error and Fock matrices removed. 
-  Singularity in Pulay matrix. Error and Fock matrices removed. 
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3732432177  5.68D-14  1.07D-11  1.54D-19   374.3
- d= 0,ls=0.0,diis     7   -156.3732432177  5.68D-13  1.36D-11  2.14D-19   374.6
+ d= 0,ls=0.0,diis     1   -155.2424994204 -2.75D+02  6.63D-02  2.22D+00    64.5
+ d= 0,ls=0.0,diis     2   -156.2583946668 -1.02D+00  2.60D-02  6.49D-01    64.6
+ d= 0,ls=0.0,diis     3   -156.2719991320 -1.36D-02  1.17D-02  7.08D-01    64.6
+ d= 0,ls=0.0,diis     4   -156.3625187318 -9.05D-02  3.30D-03  2.62D-02    64.6
+ d= 0,ls=0.0,diis     5   -156.3656203372 -3.10D-03  9.41D-04  2.63D-03    64.7
+ d= 0,ls=0.0,diis     6   -156.3659838506 -3.64D-04  1.02D-04  2.43D-05    64.7
+ d= 0,ls=0.0,diis     7   -156.3659870050 -3.15D-06  2.97D-05  3.65D-06    64.7
+ d= 0,ls=0.0,diis     8   -156.3659874678 -4.63D-07  7.83D-06  1.42D-07    64.8
 
 
-         Total DFT energy =     -156.373243217696
-      One electron energy =     -444.503438925579
-           Coulomb energy =      193.516841467502
-    Exchange-Corr. energy =      -24.588177069245
- Nuclear repulsion energy =      119.201531309626
+         Total DFT energy =     -156.365987467793
+      One electron energy =     -446.220122340358
+           Coulomb energy =      194.388611197061
+    Exchange-Corr. energy =      -24.608574697148
+ Nuclear repulsion energy =      120.074098372652
 
- Numeric. integr. density =       31.999996998667
+ Numeric. integr. density =       31.999997654961
 
-     Total iterative time =      3.6s
+     Total iterative time =      0.3s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.010166D+01
-              MO Center=  5.8D-02,  1.5D+00,  2.1D-02, r^2= 3.2D-02
+ Vector    1  Occ=2.000000D+00  E=-1.012607D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.4D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985097  10 C  s         
+    10      0.985312   2 C  s                11      0.110311   2 C  s         
+    15     -0.096635   2 C  s                30      0.033814   6 C  s         
+     1     -0.029049   1 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.026552D-01
-              MO Center=  2.4D-03,  6.0D-02,  8.8D-04, r^2= 1.8D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011366D+01
+              MO Center= -1.2D+00, -8.0D-01,  1.8D-01, r^2= 9.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.333156   2 C  s                 6      0.239392   1 C  s         
-    30      0.239392   6 C  s                45      0.199233  10 C  s         
-    11      0.171771   2 C  s                10     -0.162039   2 C  s         
+     1      0.980983   1 C  s                 2      0.112252   1 C  s         
+    40     -0.099672  10 C  s                 6     -0.095408   1 C  s         
+    10      0.026340   2 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.902402D-01
-              MO Center= -2.5D-02, -6.2D-01, -9.1D-03, r^2= 2.9D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011097D+01
+              MO Center=  1.8D-01,  1.1D+00, -6.3D-01, r^2= 9.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.461690   1 C  s                30     -0.461690   6 C  s         
-     1     -0.151367   1 C  s                25      0.151367   6 C  s         
+    40      0.980995  10 C  s                41      0.111901  10 C  s         
+     1      0.098292   1 C  s                45     -0.093483  10 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.783677D-01
-              MO Center=  1.5D-02,  3.8D-01,  5.6D-03, r^2= 2.8D+00
+ Vector    4  Occ=2.000000D+00  E=-1.009738D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.0D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.416777  10 C  s                 6     -0.292842   1 C  s         
-    30     -0.292842   6 C  s                13      0.195957   2 C  py        
-    41      0.172647  10 C  s                40     -0.163779  10 C  s         
+    25      0.985207   6 C  s                26      0.106666   6 C  s         
+    30     -0.081978   6 C  s                15      0.025778   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.206228D-01
-              MO Center=  1.9D-02,  4.8D-01,  7.0D-03, r^2= 3.5D+00
+ Vector    5  Occ=2.000000D+00  E=-8.085036D-01
+              MO Center=  1.3D-01, -9.8D-02,  4.1D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.464192   2 C  s                45     -0.283502  10 C  s         
-    43     -0.213976  10 C  py                6     -0.185794   1 C  s         
-    30     -0.185794   6 C  s         
+    15      0.333077   2 C  s                45      0.250078  10 C  s         
+     6      0.225220   1 C  s                30      0.193425   6 C  s         
+    11      0.170896   2 C  s                10     -0.162760   2 C  s         
+    26      0.111426   6 C  s                40     -0.104499  10 C  s         
+    41      0.103123  10 C  s                25     -0.100829   6 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.517955D-01
-              MO Center=  1.8D-02,  4.6D-01,  6.7D-03, r^2= 3.2D+00
+ Vector    6  Occ=2.000000D+00  E=-6.917589D-01
+              MO Center= -5.8D-01, -1.2D-01, -9.5D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.273640  10 C  px               12      0.209001   2 C  px        
-    28      0.176579   6 C  py               46      0.176862  10 C  px        
-     4     -0.172365   1 C  py               16      0.151821   2 C  px        
+     6      0.514456   1 C  s                45     -0.402995  10 C  s         
+     1     -0.167802   1 C  s                 2      0.158471   1 C  s         
+    40      0.131268  10 C  s                41     -0.123103  10 C  s         
+    12     -0.101975   2 C  px               23      0.102087   5 H  s         
+    13     -0.101173   2 C  py               19      0.094592   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.432458D-01
-              MO Center=  5.3D-03,  1.3D-01,  2.0D-03, r^2= 3.4D+00
+ Vector    7  Occ=2.000000D+00  E=-6.785198D-01
+              MO Center=  5.2D-01, -1.2D-01,  1.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.235281   2 C  py               43     -0.218629  10 C  py        
-    27      0.202522   6 C  px                3     -0.194038   1 C  px        
-    17      0.155646   2 C  py               21      0.150686   4 H  s         
-    36      0.150686   8 H  s         
+    30      0.415018   6 C  s                45     -0.353894  10 C  s         
+     6     -0.206061   1 C  s                26      0.173314   6 C  s         
+    25     -0.164967   6 C  s                12      0.151760   2 C  px        
+    40      0.115460  10 C  s                41     -0.110600  10 C  s         
+    13     -0.100307   2 C  py               34      0.098876   7 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.295957D-01
-              MO Center= -3.1D-02, -7.8D-01, -1.2D-02, r^2= 2.8D+00
+ Vector    8  Occ=2.000000D+00  E=-5.174839D-01
+              MO Center=  4.3D-01, -2.5D-01,  2.1D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.250872   1 C  pz               29      0.250869   6 C  pz        
-     9      0.185103   1 C  pz               33      0.185100   6 C  pz        
-    14      0.159014   2 C  pz        
+    15      0.471487   2 C  s                30     -0.276071   6 C  s         
+    45     -0.204755  10 C  s                 6     -0.186425   1 C  s         
+    27     -0.179986   6 C  px                3      0.149081   1 C  px        
+    43     -0.145262  10 C  py               11      0.136850   2 C  s         
+    10     -0.133782   2 C  s                36     -0.126577   8 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.842903D-01
-              MO Center= -3.9D-02, -9.8D-01, -1.4D-02, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.516838D-01
+              MO Center=  3.8D-01, -2.3D-01,  2.2D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.278985   1 C  pz               29     -0.278979   6 C  pz        
-     9      0.223250   1 C  pz               33     -0.223246   6 C  pz        
-    19     -0.161640   3 H  s                23      0.161464   5 H  s         
-    34     -0.161585   7 H  s                38      0.161519   9 H  s         
+    28      0.208611   6 C  py                3     -0.155601   1 C  px        
+    43     -0.154065  10 C  py               34     -0.148631   7 H  s         
+    36      0.134684   8 H  s                32      0.129726   6 C  py        
+    13      0.127145   2 C  py               49     -0.127324  11 H  s         
+    12      0.125649   2 C  px               27      0.125841   6 C  px        
 
- Vector   13  Occ=2.000000D+00  E=-3.691812D-01
-              MO Center= -7.9D-04, -2.0D-02, -1.2D-04, r^2= 4.2D+00
+ Vector   10  Occ=2.000000D+00  E=-4.447717D-01
+              MO Center=  2.5D-01, -1.4D-01,  9.5D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.202273   1 C  py               42      0.199672  10 C  px        
-    28     -0.190533   6 C  py               21      0.174327   4 H  s         
-    36     -0.174327   8 H  s                22      0.164857   4 H  s         
-    37     -0.164857   8 H  s                27     -0.160166   6 C  px        
-     8      0.158920   1 C  py        
+    12     -0.186652   2 C  px               42     -0.181541  10 C  px        
+    27      0.179307   6 C  px                4      0.170901   1 C  py        
+    51     -0.150144  12 H  s                30      0.143274   6 C  s         
+    23     -0.141798   5 H  s                43     -0.138349  10 C  py        
+    46     -0.132637  10 C  px               16     -0.128630   2 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.646667D-01
-              MO Center= -7.5D-03, -1.9D-01, -2.6D-03, r^2= 3.3D+00
+ Vector   11  Occ=2.000000D+00  E=-4.388762D-01
+              MO Center= -3.2D-01,  2.6D-01, -3.0D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.275639   2 C  py               43     -0.247626  10 C  py        
-    28     -0.233000   6 C  py                4     -0.231139   1 C  py        
-     8     -0.188483   1 C  py               32     -0.188889   6 C  py        
-    17      0.173355   2 C  py        
+    44      0.241081  10 C  pz               38     -0.172388   9 H  s         
+    48      0.170265  10 C  pz                4      0.162331   1 C  py        
+    39     -0.151026   9 H  s                21      0.134255   4 H  s         
+    13      0.128054   2 C  py                5      0.124904   1 C  pz        
+    22      0.120109   4 H  s                 8      0.117981   1 C  py        
 
- Vector   15  Occ=2.000000D+00  E=-3.344744D-01
-              MO Center=  1.1D-02,  2.7D-01,  4.0D-03, r^2= 3.1D+00
+ Vector   12  Occ=2.000000D+00  E=-3.898612D-01
+              MO Center= -8.9D-01, -1.0D-01, -2.8D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.293033   2 C  px                3     -0.242682   1 C  px        
-    27     -0.235254   6 C  px               16      0.202515   2 C  px        
-     7     -0.192689   1 C  px               31     -0.187369   6 C  px        
-    42     -0.185381  10 C  px               46     -0.157728  10 C  px        
-    50      0.153436  11 H  s                52     -0.153436  12 H  s         
+     5      0.289856   1 C  pz                9      0.231220   1 C  pz        
+    19     -0.199905   3 H  s                20     -0.184892   3 H  s         
+    44     -0.174295  10 C  pz               21      0.150737   4 H  s         
+    43     -0.143146  10 C  py               48     -0.140316  10 C  pz        
+    38      0.138398   9 H  s                49     -0.136690  11 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.417088D-01
-              MO Center=  2.5D-02,  6.3D-01,  9.2D-03, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.704255D-01
+              MO Center= -3.3D-01, -5.8D-01,  2.9D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.377689  10 C  pz               44      0.348775  10 C  pz        
-    18      0.311063   2 C  pz               14      0.308992   2 C  pz        
+     4      0.211046   1 C  py               27     -0.200147   6 C  px        
+    23     -0.196088   5 H  s                24     -0.182979   5 H  s         
+     3     -0.174656   1 C  px                8      0.172312   1 C  py        
+    37     -0.144367   8 H  s                21      0.143406   4 H  s         
+    36     -0.144122   8 H  s                22      0.141660   4 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.568434D-02
-              MO Center=  2.2D-02,  5.6D-01,  8.2D-03, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.567032D-01
+              MO Center=  1.8D-01,  5.6D-01, -2.7D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.639310  10 C  pz               18      0.616699   2 C  pz        
-    14      0.374323   2 C  pz               44     -0.343146  10 C  pz        
-    20      0.260005   3 H  s                24     -0.259720   5 H  s         
-    35     -0.259911   7 H  s                39      0.259814   9 H  s         
+    42      0.276547  10 C  px               12     -0.236069   2 C  px        
+    46      0.230369  10 C  px               52      0.194835  12 H  s         
+    51      0.191647  12 H  s                 3      0.185555   1 C  px        
+    27      0.155525   6 C  px               16     -0.145452   2 C  px        
+     7      0.143144   1 C  px               50     -0.142387  11 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.199232D-01
-              MO Center= -1.2D-02, -3.1D-01, -4.5D-03, r^2= 6.3D+00
+ Vector   15  Occ=2.000000D+00  E=-3.323893D-01
+              MO Center=  3.2D-01, -1.7D-01,  1.3D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.236248   1 C  s                30      1.236248   6 C  s         
-    22     -0.695971   4 H  s                37     -0.695971   8 H  s         
-    45      0.662230  10 C  s                20     -0.620472   3 H  s         
-    24     -0.620665   5 H  s                35     -0.620538   7 H  s         
-    39     -0.620599   9 H  s                50     -0.526109  11 H  s         
+    13      0.263504   2 C  py               43     -0.215798  10 C  py        
+    44      0.186742  10 C  pz               17      0.184298   2 C  py        
+    35      0.172056   7 H  s                47     -0.164319  10 C  py        
+     3     -0.157091   1 C  px               28     -0.157798   6 C  py        
+     4     -0.155028   1 C  py               34      0.154392   7 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.580406D-01
-              MO Center= -1.6D-02, -4.1D-01, -5.7D-03, r^2= 5.7D+00
+ Vector   16  Occ=2.000000D+00  E=-2.402017D-01
+              MO Center=  6.1D-01, -3.8D-01,  2.8D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22     -0.780346   4 H  s                37     -0.780346   8 H  s         
-     8      0.757932   1 C  py               32      0.733643   6 C  py        
-    20      0.660931   3 H  s                24      0.660607   5 H  s         
-    35      0.661368   7 H  s                39      0.660170   9 H  s         
-    47      0.471390  10 C  py               50     -0.453281  11 H  s         
+    33      0.325940   6 C  pz               29      0.299774   6 C  pz        
+    18      0.287654   2 C  pz               14      0.278143   2 C  pz        
+    32      0.190199   6 C  py               28      0.179793   6 C  py        
+    39      0.134569   9 H  s                17      0.127460   2 C  py        
+    20      0.127502   3 H  s                13      0.126105   2 C  py        
 
- Vector   20  Occ=0.000000D+00  E= 1.658944D-01
-              MO Center=  2.7D-02,  6.7D-01,  9.8D-03, r^2= 5.3D+00
+ Vector   17  Occ=0.000000D+00  E= 3.856808D-02
+              MO Center=  5.1D-01, -3.8D-01,  2.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.956576  11 H  s                52     -0.956576  12 H  s         
-    46      0.824785  10 C  px               31      0.559392   6 C  px        
-     7      0.545516   1 C  px                6      0.536494   1 C  s         
-    30     -0.536495   6 C  s                22      0.515854   4 H  s         
-    37     -0.515853   8 H  s                16      0.399230   2 C  px        
+    18      0.548421   2 C  pz               33     -0.546719   6 C  pz        
+    20      0.351797   3 H  s                14      0.329980   2 C  pz        
+    32     -0.328621   6 C  py               17      0.289816   2 C  py        
+    29     -0.286311   6 C  pz               39      0.281426   9 H  s         
+    22     -0.209554   4 H  s                50     -0.199828  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.829020D-01
-              MO Center= -3.1D-02, -7.8D-01, -1.2D-02, r^2= 6.1D+00
+ Vector   18  Occ=0.000000D+00  E= 1.172692D-01
+              MO Center= -2.6D-01,  1.1D-01, -2.1D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.639426   1 C  s                30     -1.639424   6 C  s         
-    22     -0.812042   4 H  s                37      0.812041   8 H  s         
-    20     -0.757995   3 H  s                24     -0.756754   5 H  s         
-    35      0.757329   7 H  s                39      0.757420   9 H  s         
-     7     -0.330831   1 C  px               31     -0.317385   6 C  px        
+    45      1.238285  10 C  s                 6      1.219615   1 C  s         
+    39     -0.699404   9 H  s                22     -0.667968   4 H  s         
+    50     -0.657538  11 H  s                20     -0.636643   3 H  s         
+    30      0.621341   6 C  s                52     -0.612434  12 H  s         
+    24     -0.604103   5 H  s                37     -0.514488   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.944976D-01
-              MO Center=  5.2D-02,  1.3D+00,  1.8D-02, r^2= 5.0D+00
+ Vector   19  Occ=0.000000D+00  E= 1.533670D-01
+              MO Center=  4.0D-02,  1.9D-01, -1.2D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.849397  10 C  s                50     -1.092210  11 H  s         
-    52     -1.092199  12 H  s                 6     -0.819540   1 C  s         
-    30     -0.819544   6 C  s                22      0.719054   4 H  s         
-    37      0.719058   8 H  s                17     -0.467921   2 C  py        
-    47      0.363501  10 C  py                8     -0.242852   1 C  py        
+    52      0.874952  12 H  s                24      0.830760   5 H  s         
+    46     -0.798422  10 C  px               39     -0.670792   9 H  s         
+    50     -0.666925  11 H  s                37      0.560816   8 H  s         
+    22     -0.500516   4 H  s                 8      0.475475   1 C  py        
+    30     -0.446459   6 C  s                31     -0.432202   6 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 1.976049D-01
-              MO Center= -4.4D-02, -1.1D+00, -1.5D-02, r^2= 4.2D+00
+ Vector   20  Occ=0.000000D+00  E= 1.689088D-01
+              MO Center=  5.2D-01, -5.4D-01,  4.6D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.977962   1 C  pz               33      0.977911   6 C  pz        
-    20      0.937384   3 H  s                24     -0.937998   5 H  s         
-    35     -0.937672   7 H  s                39      0.937743   9 H  s         
-    18     -0.572111   2 C  pz                5      0.280203   1 C  pz        
-    29      0.280179   6 C  pz               48      0.239499  10 C  pz        
+    35      1.017516   7 H  s                37     -0.922592   8 H  s         
+    24      0.734489   5 H  s                32      0.675680   6 C  py        
+     8      0.635494   1 C  py               52     -0.489296  12 H  s         
+    22     -0.418389   4 H  s                50      0.398669  11 H  s         
+    31      0.387925   6 C  px               46      0.389801  10 C  px        
 
- Vector   24  Occ=0.000000D+00  E= 2.036237D-01
-              MO Center= -4.8D-02, -1.2D+00, -1.8D-02, r^2= 4.3D+00
+ Vector   21  Occ=0.000000D+00  E= 1.827031D-01
+              MO Center= -7.7D-01,  9.2D-02, -2.8D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.991585   3 H  s                24     -0.992546   5 H  s         
-    35      0.991875   7 H  s                39     -0.992246   9 H  s         
-     9      0.940373   1 C  pz               33     -0.940375   6 C  pz        
-     5      0.243729   1 C  pz               29     -0.243726   6 C  pz        
+     6      1.800895   1 C  s                45     -1.486657  10 C  s         
+    22     -0.948810   4 H  s                20     -0.860806   3 H  s         
+    39      0.768654   9 H  s                52      0.709590  12 H  s         
+    24     -0.668099   5 H  s                50      0.651625  11 H  s         
+     7     -0.348944   1 C  px               48      0.230234  10 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.354605D-01
-              MO Center=  8.4D-03,  2.1D-01,  3.3D-03, r^2= 6.2D+00
+ Vector   22  Occ=0.000000D+00  E= 1.899689D-01
+              MO Center= -1.5D-01,  3.1D-02, -3.0D-01, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.052050   4 H  s                37     -1.052050   8 H  s         
-     8     -0.881440   1 C  py               32      0.858598   6 C  py        
-    50     -0.748882  11 H  s                52      0.748883  12 H  s         
-    46     -0.634504  10 C  px               20     -0.491806   3 H  s         
-    24     -0.491218   5 H  s                35      0.492258   7 H  s         
+    39      0.930376   9 H  s                30      0.925086   6 C  s         
+    50     -0.813989  11 H  s                20      0.739395   3 H  s         
+    22     -0.687842   4 H  s                48      0.668060  10 C  pz        
+    37     -0.627344   8 H  s                35     -0.551098   7 H  s         
+    47      0.549380  10 C  py                8      0.540784   1 C  py        
 
- Vector   26  Occ=0.000000D+00  E= 2.484713D-01
-              MO Center= -1.4D-02, -3.6D-01, -5.2D-03, r^2= 3.5D+00
+ Vector   23  Occ=0.000000D+00  E= 1.996106D-01
+              MO Center=  5.3D-01, -2.0D-01,  3.6D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.837244   2 C  s                 6     -1.078624   1 C  s         
-    30     -1.078624   6 C  s                 7     -1.022470   1 C  px        
-    31      0.989256   6 C  px               17     -0.709716   2 C  py        
-    45     -0.702431  10 C  s                32     -0.453607   6 C  py        
-     8     -0.376060   1 C  py               47      0.363865  10 C  py        
+    30      1.579324   6 C  s                35     -0.956991   7 H  s         
+    45     -0.916513  10 C  s                37     -0.885312   8 H  s         
+    52      0.723972  12 H  s                22      0.622988   4 H  s         
+    50      0.583984  11 H  s                 6     -0.562818   1 C  s         
+     9     -0.562951   1 C  pz               20     -0.501902   3 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.447343D-01
-              MO Center=  9.0D-03,  2.2D-01,  3.3D-03, r^2= 4.8D+00
+ Vector   24  Occ=0.000000D+00  E= 2.087310D-01
+              MO Center= -8.7D-01,  1.7D-01, -5.3D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.336450   2 C  px               46     -1.471682  10 C  px        
-     6      1.121770   1 C  s                30     -1.121770   6 C  s         
-    50     -1.105533  11 H  s                52      1.105533  12 H  s         
-    32     -0.997830   6 C  py                7      0.981951   1 C  px        
-     8      0.925110   1 C  py               31      0.905054   6 C  px        
+    20      1.142866   3 H  s                39     -0.991870   9 H  s         
+    50      0.941863  11 H  s                 9      0.909736   1 C  pz        
+    22     -0.841478   4 H  s                48     -0.778080  10 C  pz        
+    47     -0.484076  10 C  py               15      0.332470   2 C  s         
+    45     -0.301326  10 C  s                 8      0.297393   1 C  py        
 
- Vector   28  Occ=0.000000D+00  E= 4.363893D-01
-              MO Center=  4.7D-02,  1.2D+00,  1.7D-02, r^2= 3.4D+00
+ Vector   25  Occ=0.000000D+00  E= 2.354169D-01
+              MO Center=  1.8D-01, -2.5D-01,  2.8D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.065903   2 C  py               47      2.878332  10 C  py        
-    45     -2.848945  10 C  s                15      2.338572   2 C  s         
-    31     -0.876421   6 C  px                7      0.842947   1 C  px        
-    22      0.642759   4 H  s                37      0.642759   8 H  s         
-     8     -0.451511   1 C  py               50     -0.432784  11 H  s         
+    24      1.095507   5 H  s                52     -0.978583  12 H  s         
+    35     -0.855590   7 H  s                46      0.801860  10 C  px        
+     8      0.683208   1 C  py               37      0.666287   8 H  s         
+    45      0.632140  10 C  s                22     -0.615956   4 H  s         
+    50      0.584145  11 H  s                 7     -0.481241   1 C  px        
 
- Vector   29  Occ=0.000000D+00  E= 6.484032D-01
-              MO Center= -2.2D-02, -5.4D-01, -7.9D-03, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.568528D-01
+              MO Center= -2.6D-01, -4.2D-02, -1.0D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31     -0.561276   6 C  px                7      0.528100   1 C  px        
-    27      0.458378   6 C  px                3     -0.435851   1 C  px        
-     8     -0.435498   1 C  py               32     -0.393517   6 C  py        
-    21      0.361271   4 H  s                36      0.361271   8 H  s         
-    43     -0.347769  10 C  py                4      0.298672   1 C  py        
+    15      2.872238   2 C  s                 6     -1.093656   1 C  s         
+    45     -1.093790  10 C  s                 7     -0.998461   1 C  px        
+    47      1.000079  10 C  py               30     -0.740640   6 C  s         
+    16     -0.609847   2 C  px                8     -0.547541   1 C  py        
+    46      0.370802  10 C  px               39      0.363898   9 H  s         
+
+ Vector   27  Occ=0.000000D+00  E= 3.447545D-01
+              MO Center=  3.0D-01, -1.2D-01,  9.5D-02, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.784303   2 C  py               16      1.379203   2 C  px        
+     7      1.270162   1 C  px               45     -1.253146  10 C  s         
+    32     -1.232013   6 C  py               37      1.158810   8 H  s         
+    47      1.145781  10 C  py                6      1.137629   1 C  s         
+    35     -1.104181   7 H  s                18     -0.756161   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.336848D-01
+              MO Center=  1.1D+00, -5.9D-01,  4.9D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.936388   6 C  s                16     -2.589307   2 C  px        
+    31     -2.451165   6 C  px               15     -2.339248   2 C  s         
+    17      1.307391   2 C  py               32      1.161491   6 C  py        
+    18     -1.132522   2 C  pz               33     -0.966397   6 C  pz        
+     8     -0.851774   1 C  py               46      0.815550  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.499561D-01
+              MO Center= -4.3D-01,  1.2D-01, -1.8D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.585661  10 C  px                8      0.580021   1 C  py        
+    42      0.465678  10 C  px                4     -0.459386   1 C  py        
+    47     -0.375934  10 C  py                9     -0.368728   1 C  pz        
+    23      0.361957   5 H  s                51      0.355479  12 H  s         
+    15     -0.332839   2 C  s                27     -0.289419   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.888885D-01
+              MO Center= -3.7D-01, -5.7D-01,  1.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.061348   1 C  px                3     -0.702463   1 C  px        
+    16      0.650089   2 C  px               32     -0.539652   6 C  py        
+    46     -0.437587  10 C  px               31     -0.413274   6 C  px        
+     6      0.367289   1 C  s                48     -0.337466  10 C  pz        
+    27      0.330765   6 C  px               15     -0.321521   2 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.081513D-01
+              MO Center=  4.1D-01, -7.0D-02,  5.2D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.840831  10 C  py               29     -0.614789   6 C  pz        
+     9      0.584698   1 C  pz               33      0.566644   6 C  pz        
+    43     -0.443448  10 C  py               17      0.404006   2 C  py        
+    14     -0.378564   2 C  pz               16     -0.324075   2 C  px        
+     5     -0.285871   1 C  pz               45     -0.278391  10 C  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.192706D-01
+              MO Center=  1.6D-01,  1.9D-01, -2.8D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.712691   2 C  px               47     -0.685247  10 C  py        
+    48      0.628145  10 C  pz                8      0.620444   1 C  py        
+    15     -0.548378   2 C  s                 7      0.496871   1 C  px        
+    43      0.498768  10 C  py               44     -0.481550  10 C  pz        
+    30     -0.439114   6 C  s                18      0.406680   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.673557D-01
+              MO Center= -2.2D-01,  1.7D-01, -1.1D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.939139  10 C  pz                9     -0.677214   1 C  pz        
+    47      0.662005  10 C  py               44     -0.601664  10 C  pz        
+     8     -0.578258   1 C  py                5      0.429889   1 C  pz        
+    18     -0.398075   2 C  pz               38      0.347392   9 H  s         
+    19     -0.333256   3 H  s                21      0.307785   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.169996D-01
+              MO Center=  5.2D-01, -2.0D-01,  2.7D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.674979   2 C  px               30     -0.665999   6 C  s         
+    17     -0.642717   2 C  py               33      0.594775   6 C  pz        
+    32      0.566841   6 C  py               29     -0.533652   6 C  pz        
+    28     -0.508267   6 C  py               48     -0.502828  10 C  pz        
+     9     -0.408264   1 C  pz               45      0.356719  10 C  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.419409D-01
+              MO Center=  3.6D-01,  8.2D-02,  1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.896965   2 C  px               17      0.716690   2 C  py        
+    13     -0.662334   2 C  py               47      0.608856  10 C  py        
+    30     -0.599731   6 C  s                 9     -0.494912   1 C  pz        
+     8      0.484686   1 C  py               33     -0.424198   6 C  pz        
+     6      0.419337   1 C  s                51     -0.410807  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.541890D-01
+              MO Center=  9.9D-01, -4.7D-01,  5.0D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.659985   8 H  s                12      0.600365   2 C  px        
+     7     -0.594061   1 C  px               16     -0.505260   2 C  px        
+    31     -0.496628   6 C  px               34      0.464019   7 H  s         
+    30     -0.419690   6 C  s                27      0.400440   6 C  px        
+    17     -0.384547   2 C  py               33     -0.351959   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.773028D-01
+              MO Center= -1.4D-01, -4.6D-01,  2.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.534822   2 C  pz                9     -0.947731   1 C  pz        
+    30     -0.777356   6 C  s                16      0.737456   2 C  px        
+    45      0.702903  10 C  s                14     -0.668427   2 C  pz        
+    46     -0.613918  10 C  px               17     -0.600849   2 C  py        
+    47     -0.548148  10 C  py                7     -0.543105   1 C  px        
+
+ Vector   38  Occ=0.000000D+00  E= 9.321815D-01
+              MO Center= -1.8D-01, -2.8D-02, -8.5D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.203652   1 C  py               16      1.166547   2 C  px        
+    17     -1.126155   2 C  py               48      1.022084  10 C  pz        
+    30     -0.890912   6 C  s                46     -0.804899  10 C  px        
+    47      0.730420  10 C  py               22     -0.706527   4 H  s         
+    50     -0.709616  11 H  s                 9      0.697824   1 C  pz        
+
+ Vector   39  Occ=0.000000D+00  E= 9.782774D-01
+              MO Center= -6.8D-01, -3.9D-02, -2.9D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.872403   2 C  px               30     -0.814102   6 C  s         
+    18      0.740791   2 C  pz                9     -0.646387   1 C  pz        
+    20     -0.618020   3 H  s                 8      0.555757   1 C  py        
+    19      0.541514   3 H  s                17     -0.500955   2 C  py        
+    38      0.470220   9 H  s                21      0.464599   4 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.925070D-01
+              MO Center=  2.2D-01,  1.7D-01, -1.1D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.461293  10 C  px               17     -1.009209   2 C  py        
+    16     -0.963023   2 C  px               52     -0.932734  12 H  s         
+     6     -0.798375   1 C  s                 9     -0.759379   1 C  pz        
+     8      0.719865   1 C  py               42     -0.704698  10 C  px        
+    37     -0.693376   8 H  s                24      0.669401   5 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.041808D+00
+              MO Center= -6.0D-01, -5.7D-02, -2.6D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.833696   3 H  s                18      0.694610   2 C  pz        
+    19     -0.631578   3 H  s                37     -0.555936   8 H  s         
+    21      0.516718   4 H  s                39      0.516136   9 H  s         
+    50     -0.516667  11 H  s                31      0.511824   6 C  px        
+    49      0.483760  11 H  s                22     -0.468895   4 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.057624D+00
+              MO Center=  6.0D-01, -4.5D-01,  4.4D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.360166   6 C  py               37     -1.226973   8 H  s         
+    35      1.209697   7 H  s                31      0.897613   6 C  px        
+    22      0.788988   4 H  s                46     -0.789960  10 C  px        
+    28     -0.669309   6 C  py                8     -0.607286   1 C  py        
+    52      0.553324  12 H  s                33     -0.538620   6 C  pz        
+
+ Vector   43  Occ=0.000000D+00  E= 1.085150D+00
+              MO Center= -1.4D-01,  5.1D-02, -5.2D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.883686   9 H  s                20     -0.716426   3 H  s         
+    51      0.691754  12 H  s                38     -0.601007   9 H  s         
+    23     -0.577739   5 H  s                16      0.567546   2 C  px        
+    19      0.530771   3 H  s                52     -0.531664  12 H  s         
+    46     -0.462059  10 C  px                6      0.432732   1 C  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.087450D+00
+              MO Center= -7.2D-01,  1.5D-01, -7.3D-02, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      0.780244   4 H  s                39      0.735935   9 H  s         
+    50     -0.733066  11 H  s                49      0.632512  11 H  s         
+    21     -0.625005   4 H  s                32     -0.588208   6 C  py        
+    23      0.578546   5 H  s                 9     -0.568740   1 C  pz        
+    20     -0.504619   3 H  s                31     -0.456620   6 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.117262D+00
+              MO Center= -1.7D-01, -3.6D-01,  1.9D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.112822   5 H  s                23     -0.765123   5 H  s         
+    51     -0.655557  12 H  s                30      0.620808   6 C  s         
+    35     -0.598069   7 H  s                52      0.565613  12 H  s         
+     6     -0.555308   1 C  s                16     -0.463400   2 C  px        
+    49      0.434676  11 H  s                 9     -0.425258   1 C  pz        
+
+ Vector   46  Occ=0.000000D+00  E= 1.145069D+00
+              MO Center=  2.7D-01,  4.9D-01, -2.9D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.093291  10 C  py               52     -1.009502  12 H  s         
+    17      0.906189   2 C  py               16     -0.891380   2 C  px        
+    31     -0.790350   6 C  px               18     -0.653510   2 C  pz        
+    37      0.634826   8 H  s                50     -0.588200  11 H  s         
+     6     -0.573135   1 C  s                46      0.534361  10 C  px        
+
+ Vector   47  Occ=0.000000D+00  E= 1.165845D+00
+              MO Center= -1.2D-01, -2.3D-01,  1.1D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.512533   2 C  px               30     -1.531070   6 C  s         
+    31      1.296510   6 C  px               17     -1.173373   2 C  py        
+    18      1.024003   2 C  pz               45      0.909571  10 C  s         
+     8      0.834483   1 C  py               35     -0.654723   7 H  s         
+    12     -0.607654   2 C  px               15      0.605648   2 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.431420D+00
+              MO Center=  5.0D-01, -3.5D-01,  2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.356521   6 C  s                26     -1.269017   6 C  s         
+    11     -0.927296   2 C  s                15      0.878912   2 C  s         
+    16     -0.866646   2 C  px               37     -0.635417   8 H  s         
+    35     -0.606656   7 H  s                 2     -0.555107   1 C  s         
+    45      0.531630  10 C  s                41     -0.513930  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.514387D+00
+              MO Center=  6.8D-01, -4.6D-01,  3.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.102216   2 C  py               32     -2.260658   6 C  py        
+    16      2.242288   2 C  px               45     -1.642945  10 C  s         
+    31     -1.461067   6 C  px               18     -1.353778   2 C  pz        
+     6      1.330095   1 C  s                33      1.050353   6 C  pz        
+    35     -0.823038   7 H  s                 7      0.817236   1 C  px        
+
+ Vector   50  Occ=0.000000D+00  E= 1.756291D+00
+              MO Center=  4.0D-01, -2.5D-01,  1.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.562380   6 C  s                 6     -2.259654   1 C  s         
+    16     -1.804521   2 C  px               45     -1.768395  10 C  s         
+    15     -1.556622   2 C  s                26     -1.270152   6 C  s         
+     2      1.015719   1 C  s                41      0.974617  10 C  s         
+    31     -0.813411   6 C  px               32      0.744404   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.898170D+00
+              MO Center=  1.8D-01,  3.2D-02,  3.8D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.146692   2 C  s                45     -3.003842  10 C  s         
+    30     -2.485455   6 C  s                 6     -2.067339   1 C  s         
+    11     -1.656694   2 C  s                41      1.065727  10 C  s         
+     2      0.717731   1 C  s                31      0.669261   6 C  px        
+    47      0.597460  10 C  py               16      0.529582   2 C  px        
+
+ Vector   52  Occ=0.000000D+00  E= 2.047201D+00
+              MO Center= -5.9D-01,  5.3D-02, -1.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.332410   1 C  s                45     -3.766474  10 C  s         
+    17      2.176623   2 C  py               16      1.663460   2 C  px        
+     2     -1.569691   1 C  s                41      1.422658  10 C  s         
+    18     -0.831997   2 C  pz                7      0.818732   1 C  px        
+    47      0.779976  10 C  py               32     -0.748741   6 C  py        
 
 
  center of mass
  --------------
- x =   0.00180087 y =   0.04502249 z =   0.00066008
+ x =   0.16164811 y =  -0.23647184 z =   0.10727350
 
  moments of inertia (a.u.)
  ------------------
-         201.196423322045           0.342063825592          19.037135197264
-           0.342063825592         216.739320386373          -3.315896106285
-          19.037135197264          -3.315896106285         391.522915830328
+         207.823672786277         -23.165995600798         -21.416955486769
+         -23.165995600798         246.846944232850          73.420212137775
+         -21.416955486769          73.420212137775         340.049155610363
 
      Multipole analysis of the density
      ---------------------------------
@@ -54566,19 +89224,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.007890     -0.003945     -0.003945      0.000000
-     1   0 1 0     -0.197198     -0.098599     -0.098599     -0.000000
-     1   0 0 1     -0.002914     -0.001457     -0.001457     -0.000000
+     1   1 0 0     -0.161338     -2.118813     -2.118813      4.076287
+     1   0 1 0      0.047643      3.613035      3.613035     -7.178426
+     1   0 0 1     -0.099104     -1.408934     -1.408934      2.718764
 
-     2   2 0 0    -18.856011    -76.172992    -76.172992    133.489973
-     2   1 1 0     -0.006489      0.150941      0.150941     -0.308371
-     2   1 0 1     -0.201907      5.955286      5.955286    -12.112479
-     2   0 2 0    -19.092299    -70.214264    -70.214264    121.336229
-     2   0 1 1      0.034132     -1.021121     -1.021121      2.076375
-     2   0 0 2    -20.874039    -16.642309    -16.642309     12.410579
+     2   2 0 0    -19.156736    -71.290879    -71.290879    123.425022
+     2   1 1 0      0.414806     -7.179637     -7.179637     14.774080
+     2   1 0 1      0.032518     -6.514211     -6.514211     13.060941
+     2   0 2 0    -19.478907    -60.041325    -60.041325    100.603742
+     2   0 1 1     -0.475948     23.057253     23.057253    -46.590454
+     2   0 0 2    -20.493923    -30.377693    -30.377693     40.261463
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -54599,27 +89318,27 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.457175  -1.199506   0.220930   -0.000038   0.000049   0.000004
-   2 C       0.009778   0.244424   0.003594   -0.000000  -0.000007  -0.000001
-   3 H      -2.749358  -2.391548  -1.452883    0.000013  -0.000015   0.000010
-   4 H      -4.068302   0.082635   0.405727    0.000004  -0.000009   0.000001
-   5 H      -2.418913  -2.455680   1.872750    0.000013  -0.000018  -0.000016
-   6 C       2.353812  -1.384911  -0.258694    0.000042   0.000046  -0.000001
-   7 H       2.547457  -2.645466   1.378826   -0.000015  -0.000015  -0.000011
-   8 H       4.062470  -0.230675  -0.407001   -0.000004  -0.000008  -0.000000
-   9 H       2.217678  -2.584608  -1.946935   -0.000013  -0.000016   0.000014
-  10 C       0.110544   2.763990   0.040386   -0.000000   0.000001  -0.000001
-  11 H      -1.582420   3.907580   0.229291   -0.000011  -0.000004   0.000001
-  12 H       1.889630   3.773778  -0.117073    0.000011  -0.000005  -0.000001
+   1 C      -2.260971  -1.549370   0.356206   -0.000093   0.000815  -0.002990
+   2 C       0.301251  -0.280086   0.271513   -0.001160   0.001569  -0.004450
+   3 H      -2.902546  -2.094081  -1.548082   -0.002578  -0.001486  -0.000827
+   4 H      -3.690208  -0.265326   1.129159    0.000719  -0.000246  -0.001303
+   5 H      -2.181468  -3.248200   1.518862    0.001741   0.002530  -0.001587
+   6 C       2.417994  -1.318080   1.126411   -0.000912   0.000133  -0.008718
+   7 H       2.388459  -3.063732   2.175400   -0.003044   0.006675  -0.000203
+   8 H       4.212520  -0.353243   0.901379   -0.001519   0.001592  -0.001947
+   9 H       0.060693   1.367491  -3.105131    0.008372  -0.021580   0.009164
+  10 C       0.373943   2.135848  -1.204161   -0.002050   0.003387   0.001824
+  11 H      -1.033147   3.502098  -0.499028    0.001422   0.004784   0.011405
+  12 H       2.228682   3.046693  -1.153609   -0.000900   0.001828  -0.000369
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.11   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
-string: finished bead   1 energy=       -156.373243
+ string: finished bead   1 energy=       -156.365987
  string: running bead                     2
 
                                  NWChem DFT Module
@@ -54629,6 +89348,16 @@ string: finished bead   1 energy=       -156.373243
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -54645,9 +89374,9 @@ string: finished bead   1 energy=       -156.373243
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -54676,7 +89405,7 @@ string: finished bead   1 energy=       -156.373243
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -54688,315 +89417,575 @@ string: finished bead   1 energy=       -156.373243
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    375.2
-   Time prior to 1st pass:    375.2
+   Time after variat. SCF:     65.1
+   Time prior to 1st pass:     65.1
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215448
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.924D+05 #integrals = 8.781D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1148966
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3650788254 -2.76D+02  1.25D-03  3.59D-03   376.4
- d= 0,ls=0.0,diis     2   -156.3660220546 -9.43D-04  1.84D-04  3.27D-05   376.7
- d= 0,ls=0.0,diis     3   -156.3660328702 -1.08D-05  5.85D-05  6.61D-06   377.0
- d= 0,ls=0.0,diis     4   -156.3660334576 -5.87D-07  2.61D-05  2.72D-06   377.3
- d= 0,ls=0.0,diis     5   -156.3660338062 -3.49D-07  7.96D-06  1.88D-07   377.6
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3660338312 -2.50D-08  1.64D-06  6.21D-09   377.8
- d= 0,ls=0.0,diis     7   -156.3660338321 -9.01D-10  3.30D-07  1.06D-10   378.1
+ d= 0,ls=0.0,diis     1   -155.2790516838 -2.76D+02  6.69D-02  2.15D+00    65.1
+ d= 0,ls=0.0,diis     2   -156.2362715915 -9.57D-01  2.75D-02  7.81D-01    65.2
+ d= 0,ls=0.0,diis     3   -156.2710477787 -3.48D-02  1.19D-02  7.13D-01    65.2
+ d= 0,ls=0.0,diis     4   -156.3622906690 -9.12D-02  3.45D-03  2.84D-02    65.2
+ d= 0,ls=0.0,diis     5   -156.3656700465 -3.38D-03  9.35D-04  2.66D-03    65.3
+ d= 0,ls=0.0,diis     6   -156.3660360649 -3.66D-04  1.02D-04  2.45D-05    65.3
+ d= 0,ls=0.0,diis     7   -156.3660392112 -3.15D-06  2.93D-05  3.52D-06    65.3
+ d= 0,ls=0.0,diis     8   -156.3660396461 -4.35D-07  7.89D-06  1.38D-07    65.4
 
 
-         Total DFT energy =     -156.366033832107
-      One electron energy =     -446.216584887902
-           Coulomb energy =      194.387609178492
-    Exchange-Corr. energy =      -24.608677874877
- Nuclear repulsion energy =      120.071619752179
+         Total DFT energy =     -156.366039646096
+      One electron energy =     -447.081119139886
+           Coulomb energy =      194.833786764748
+    Exchange-Corr. energy =      -24.638504080369
+ Nuclear repulsion energy =      120.519796809411
 
- Numeric. integr. density =       31.999998725141
+ Numeric. integr. density =       32.000004513733
 
-     Total iterative time =      2.9s
+     Total iterative time =      0.3s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009740D+01
-              MO Center=  5.5D-02,  1.5D+00,  1.2D-03, r^2= 3.1D-02
+ Vector    1  Occ=2.000000D+00  E=-1.012476D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.4D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985206  10 C  s         
+    10      0.985466   2 C  s                11      0.110356   2 C  s         
+    15     -0.096994   2 C  s                30      0.034144   6 C  s         
+     1     -0.025219   1 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.084799D-01
-              MO Center=  4.3D-02,  5.3D-02,  1.2D-02, r^2= 1.8D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011066D+01
+              MO Center= -1.2D+00, -8.1D-01,  1.8D-01, r^2= 6.4D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.333038   2 C  s                30      0.250080   6 C  s         
-     6      0.225237   1 C  s                45      0.193484  10 C  s         
-    11      0.170907   2 C  s                10     -0.162757   2 C  s         
+     1      0.983430   1 C  s                 2      0.112605   1 C  s         
+     6     -0.096161   1 C  s                40     -0.072152  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.917516D-01
-              MO Center= -3.2D-01, -5.7D-01,  3.7D-02, r^2= 2.7D+00
+ Vector    3  Occ=2.000000D+00  E=-1.010699D+01
+              MO Center=  1.9D-01,  1.1D+00, -6.3D-01, r^2= 6.4D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.514122   1 C  s                30     -0.403531   6 C  s         
-     1     -0.167690   1 C  s                 2      0.158364   1 C  s         
+    40      0.983400  10 C  s                41      0.112476  10 C  s         
+    45     -0.095367  10 C  s                 1      0.070875   1 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.785307D-01
-              MO Center=  2.1D-01,  4.2D-01, -1.3D-03, r^2= 2.7D+00
+ Vector    4  Occ=2.000000D+00  E=-1.009596D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.0D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.415034  10 C  s                30     -0.353325   6 C  s         
-     6     -0.206879   1 C  s                13      0.199806   2 C  py        
-    41      0.173333  10 C  s                40     -0.164981  10 C  s         
+    25      0.985147   6 C  s                26      0.106708   6 C  s         
+    30     -0.082306   6 C  s                15      0.025962   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.174951D-01
-              MO Center=  4.3D-02,  4.3D-01,  2.9D-02, r^2= 3.5D+00
+ Vector    5  Occ=2.000000D+00  E=-8.101921D-01
+              MO Center=  1.2D-01, -8.5D-02,  3.2D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.471464   2 C  s                45     -0.276110  10 C  s         
-    43     -0.208491  10 C  py               30     -0.204675   6 C  s         
-     6     -0.186397   1 C  s                 3      0.150861   1 C  px        
-    27     -0.150072   6 C  px        
+    15      0.330950   2 C  s                45      0.255050  10 C  s         
+     6      0.224851   1 C  s                30      0.190691   6 C  s         
+    11      0.170507   2 C  s                10     -0.162403   2 C  s         
+    26      0.110391   6 C  s                40     -0.106531  10 C  s         
+    41      0.105061  10 C  s                25     -0.099866   6 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.516686D-01
-              MO Center=  3.1D-02,  3.9D-01,  5.6D-02, r^2= 3.3D+00
+ Vector    6  Occ=2.000000D+00  E=-6.943842D-01
+              MO Center= -5.8D-01, -1.1D-01, -1.1D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.264749  10 C  px               12      0.194076   2 C  px        
-    46      0.168831  10 C  px                4     -0.163633   1 C  py        
-    28      0.158823   6 C  py        
+     6      0.510024   1 C  s                45     -0.409803  10 C  s         
+     1     -0.166880   1 C  s                 2      0.157625   1 C  s         
+    40      0.133677  10 C  s                41     -0.125434  10 C  s         
+    13     -0.103608   2 C  py               23      0.102918   5 H  s         
+    12     -0.096355   2 C  px               21      0.095597   4 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.447794D-01
-              MO Center=  5.9D-02,  1.9D-01,  1.4D-02, r^2= 3.4D+00
+ Vector    7  Occ=2.000000D+00  E=-6.801781D-01
+              MO Center=  5.0D-01, -1.6D-01,  1.5D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.227346   2 C  py               43     -0.224499  10 C  py        
-    27      0.201578   6 C  px                3     -0.181258   1 C  px        
-    17      0.156902   2 C  py               36      0.150052   8 H  s         
+    30      0.415409   6 C  s                45     -0.341044  10 C  s         
+     6     -0.217633   1 C  s                26      0.174328   6 C  s         
+    25     -0.165907   6 C  s                12      0.153929   2 C  px        
+    40      0.111341  10 C  s                41     -0.106710  10 C  s         
+    34      0.099823   7 H  s                13     -0.097551   2 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.388498D-01
-              MO Center=  1.7D-01, -6.1D-01, -4.7D-02, r^2= 2.9D+00
+ Vector    8  Occ=2.000000D+00  E=-5.186839D-01
+              MO Center=  4.3D-01, -2.5D-01,  2.1D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.268129   6 C  pz                5      0.194640   1 C  pz        
-    33      0.194013   6 C  pz               38     -0.172186   9 H  s         
-    39     -0.150896   9 H  s         
+    15      0.470687   2 C  s                30     -0.277035   6 C  s         
+    45     -0.205940  10 C  s                 6     -0.179773   1 C  s         
+    27     -0.178469   6 C  px                3      0.148801   1 C  px        
+    43     -0.146102  10 C  py               11      0.137383   2 C  s         
+    10     -0.134022   2 C  s                36     -0.126110   8 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.898555D-01
-              MO Center= -4.4D-01, -9.0D-01, -5.0D-02, r^2= 2.8D+00
+ Vector    9  Occ=2.000000D+00  E=-4.530087D-01
+              MO Center=  4.0D-01, -2.5D-01,  2.3D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.313890   1 C  pz                9      0.249987   1 C  pz        
-    29     -0.228926   6 C  pz               19     -0.200371   3 H  s         
-    33     -0.186922   6 C  pz               20     -0.185348   3 H  s         
+    28      0.218556   6 C  py                3     -0.161077   1 C  px        
+    34     -0.156867   7 H  s                12      0.141349   2 C  px        
+    43     -0.137694  10 C  py               32      0.135224   6 C  py        
+    36      0.128033   8 H  s                13      0.126040   2 C  py        
+    42      0.125721  10 C  px               35     -0.124746   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.704326D-01
-              MO Center= -6.5D-01, -1.4D-02,  1.4D-01, r^2= 3.5D+00
+ Vector   10  Occ=2.000000D+00  E=-4.461166D-01
+              MO Center=  2.3D-01, -9.7D-02,  4.7D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.286998   1 C  py                8      0.227557   1 C  py        
-    21      0.195884   4 H  s                42      0.186651  10 C  px        
-    22      0.182796   4 H  s         
+    27      0.183075   6 C  px               12     -0.169723   2 C  px        
+    42     -0.164846  10 C  px               43     -0.159946  10 C  py        
+     4      0.156975   1 C  py               51     -0.147836  12 H  s         
+     5     -0.142972   1 C  pz               23     -0.140593   5 H  s         
+    30      0.139991   6 C  s                14     -0.127819   2 C  pz        
 
- Vector   14  Occ=2.000000D+00  E=-3.566771D-01
-              MO Center=  6.8D-01, -3.1D-01, -4.8D-04, r^2= 2.8D+00
+ Vector   11  Occ=2.000000D+00  E=-4.408707D-01
+              MO Center= -3.4D-01,  2.6D-01, -2.8D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.269684   6 C  py               13     -0.232510   2 C  py        
-    32      0.220025   6 C  py               43      0.204199  10 C  py        
-    37      0.194880   8 H  s                36      0.191695   8 H  s         
-     3      0.158422   1 C  px        
+    44      0.241599  10 C  pz                4      0.177277   1 C  py        
+    48      0.168689  10 C  pz               38     -0.167715   9 H  s         
+    39     -0.143857   9 H  s                21      0.134413   4 H  s         
+    13      0.131978   2 C  py                8      0.127683   1 C  py        
+    49      0.122063  11 H  s                22      0.119281   4 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.324173D-01
-              MO Center=  7.0D-02,  2.7D-01,  1.6D-02, r^2= 3.1D+00
+ Vector   12  Occ=2.000000D+00  E=-3.914576D-01
+              MO Center= -9.1D-01, -1.1D-01, -2.7D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.288281   2 C  px                3     -0.215312   1 C  px        
-    27     -0.212834   6 C  px               16      0.202553   2 C  px        
-    42     -0.182581  10 C  px                7     -0.176204   1 C  px        
-    28      0.175804   6 C  py               50      0.172150  11 H  s         
-    31     -0.163334   6 C  px               46     -0.155369  10 C  px        
+     5      0.291647   1 C  pz                9      0.231249   1 C  pz        
+    19     -0.200082   3 H  s                20     -0.183105   3 H  s         
+    44     -0.178769  10 C  pz               21      0.155758   4 H  s         
+    48     -0.142427  10 C  pz               38      0.139342   9 H  s         
+    43     -0.139934  10 C  py               22      0.138604   4 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.402288D-01
-              MO Center=  2.1D-02,  6.6D-01,  4.7D-04, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.715804D-01
+              MO Center= -3.2D-01, -5.7D-01,  2.8D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.376137  10 C  pz               44      0.348397  10 C  pz        
-    18      0.315840   2 C  pz               14      0.309314   2 C  pz        
+     4      0.212794   1 C  py               27     -0.199413   6 C  px        
+    23     -0.198100   5 H  s                24     -0.183282   5 H  s         
+     8      0.172709   1 C  py                3     -0.170225   1 C  px        
+    36     -0.143379   8 H  s                37     -0.142874   8 H  s         
+    21      0.140248   4 H  s                 5     -0.139280   1 C  pz        
 
- Vector   17  Occ=0.000000D+00  E= 3.854510D-02
-              MO Center= -2.6D-02,  5.7D-01,  2.6D-03, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.574857D-01
+              MO Center=  2.0D-01,  5.5D-01, -2.6D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.639335  10 C  pz               18      0.631593   2 C  pz        
-    14      0.377258   2 C  pz               20      0.352562   3 H  s         
-    44     -0.336527  10 C  pz               39      0.280605   9 H  s         
-    24     -0.208526   5 H  s                35     -0.200632   7 H  s         
+    42      0.276871  10 C  px               12     -0.236570   2 C  px        
+    46      0.231328  10 C  px               52      0.191902  12 H  s         
+    51      0.190236  12 H  s                 3      0.183655   1 C  px        
+    27      0.156504   6 C  px               16     -0.146790   2 C  px        
+     7      0.141632   1 C  px               50     -0.141329  11 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.172879D-01
-              MO Center=  5.8D-02, -4.5D-01, -3.5D-02, r^2= 6.0D+00
+ Vector   15  Occ=2.000000D+00  E=-3.335129D-01
+              MO Center=  3.3D-01, -1.8D-01,  1.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.238148   6 C  s                 6      1.219915   1 C  s         
-    39     -0.699019   9 H  s                24     -0.668082   5 H  s         
-    35     -0.656973   7 H  s                20     -0.636260   3 H  s         
-    45      0.621838  10 C  s                37     -0.612914   8 H  s         
-    22     -0.605000   4 H  s                52     -0.514712  12 H  s         
+    13      0.260888   2 C  py               43     -0.217123  10 C  py        
+    17      0.180041   2 C  py               44      0.180058  10 C  pz        
+    35      0.171985   7 H  s                47     -0.165166  10 C  py        
+     3     -0.163261   1 C  px               28     -0.160261   6 C  py        
+    34      0.156162   7 H  s                 4     -0.152664   1 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.534079D-01
-              MO Center=  2.7D-01, -2.1D-01,  1.5D-02, r^2= 5.6D+00
+ Vector   16  Occ=2.000000D+00  E=-2.404056D-01
+              MO Center=  6.1D-01, -3.7D-01,  2.8D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.876175   8 H  s                22      0.827953   4 H  s         
-    32     -0.729410   6 C  py               35     -0.672859   7 H  s         
-    39     -0.667710   9 H  s                 8     -0.656624   1 C  py        
-    52      0.562676  12 H  s                24     -0.497066   5 H  s         
-    47     -0.472780  10 C  py               45     -0.445709  10 C  s         
+    33      0.325571   6 C  pz               29      0.299588   6 C  pz        
+    18      0.285782   2 C  pz               14      0.277165   2 C  pz        
+    32      0.190482   6 C  py               28      0.179924   6 C  py        
+    39      0.133247   9 H  s                17      0.130073   2 C  py        
+    13      0.128757   2 C  py               20      0.126187   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.689348D-01
-              MO Center= -2.1D-01,  7.3D-01,  1.1D-01, r^2= 5.2D+00
+ Vector   17  Occ=0.000000D+00  E= 4.009776D-02
+              MO Center=  5.1D-01, -3.7D-01,  2.6D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.016401  11 H  s                52     -0.924723  12 H  s         
-    46      0.845351  10 C  px               22      0.739167   4 H  s         
-     7      0.677106   1 C  px               31      0.483243   6 C  px        
-    37     -0.484510   8 H  s                24     -0.430830   5 H  s         
-    35      0.384397   7 H  s                16      0.346675   2 C  px        
+    18      0.551966   2 C  pz               33     -0.549477   6 C  pz        
+    20      0.344015   3 H  s                14      0.330478   2 C  pz        
+    32     -0.330620   6 C  py               17      0.294057   2 C  py        
+    29     -0.286869   6 C  pz               39      0.271232   9 H  s         
+    22     -0.214398   4 H  s                50     -0.208347  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.827188D-01
-              MO Center= -2.1D-01, -8.8D-01, -3.0D-03, r^2= 5.7D+00
+ Vector   18  Occ=0.000000D+00  E= 1.200502D-01
+              MO Center= -2.2D-01,  7.2D-02, -1.6D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.800673   1 C  s                30     -1.487236   6 C  s         
-    24     -0.947352   5 H  s                20     -0.861414   3 H  s         
-    39      0.770720   9 H  s                37      0.709903   8 H  s         
-    22     -0.668433   4 H  s                35      0.650123   7 H  s         
-     8     -0.281156   1 C  py               16      0.279303   2 C  px        
+     6      1.258686   1 C  s                45      1.236227  10 C  s         
+    39     -0.671696   9 H  s                22     -0.666451   4 H  s         
+    52     -0.653655  12 H  s                20     -0.645171   3 H  s         
+    24     -0.640227   5 H  s                30      0.641911   6 C  s         
+    50     -0.638464  11 H  s                37     -0.543049   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.898909D-01
-              MO Center=  7.0D-02, -3.6D-01, -1.8D-01, r^2= 5.5D+00
+ Vector   19  Occ=0.000000D+00  E= 1.562726D-01
+              MO Center=  3.3D-02,  2.9D-01, -1.6D-01, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.928236   9 H  s                45      0.924809  10 C  s         
-    33      0.905231   6 C  pz               35     -0.813324   7 H  s         
-    20      0.744207   3 H  s                 9      0.718660   1 C  pz        
-    24     -0.686733   5 H  s                52     -0.611831  12 H  s         
-    50     -0.568351  11 H  s                18     -0.464962   2 C  pz        
+    52     -0.909560  12 H  s                46      0.833903  10 C  px        
+    24     -0.744954   5 H  s                50      0.702015  11 H  s         
+    39      0.670799   9 H  s                37     -0.587130   8 H  s         
+    22      0.567123   4 H  s                20      0.483088   3 H  s         
+    31      0.443601   6 C  px                8     -0.439317   1 C  py        
 
- Vector   23  Occ=0.000000D+00  E= 1.996740D-01
-              MO Center=  1.4D-01,  5.6D-01,  1.7D-01, r^2= 6.0D+00
+ Vector   20  Occ=0.000000D+00  E= 1.707081D-01
+              MO Center=  4.9D-01, -6.5D-01,  5.0D-01, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.581217  10 C  s                50     -0.952527  11 H  s         
-    30     -0.922750   6 C  s                52     -0.892504  12 H  s         
-    37      0.729183   8 H  s                24      0.607103   5 H  s         
-    35      0.600538   7 H  s                 9     -0.586809   1 C  pz        
-     6     -0.562412   1 C  s                33     -0.509224   6 C  pz        
+    35      1.045355   7 H  s                37     -0.911987   8 H  s         
+    24      0.817673   5 H  s                32      0.691889   6 C  py        
+     8      0.671341   1 C  py               52     -0.460565  12 H  s         
+    22     -0.398078   4 H  s                33     -0.385850   6 C  pz        
+    31      0.374787   6 C  px               46      0.337964  10 C  px        
 
- Vector   24  Occ=0.000000D+00  E= 2.086649D-01
-              MO Center= -1.7D-01, -1.1D+00, -1.6D-01, r^2= 4.4D+00
+ Vector   21  Occ=0.000000D+00  E= 1.866057D-01
+              MO Center= -7.7D-01,  1.4D-01, -2.8D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.146855   3 H  s                 9      0.990435   1 C  pz        
-    39     -0.988039   9 H  s                35      0.931348   7 H  s         
-    33     -0.913358   6 C  pz               24     -0.852294   5 H  s         
-    15      0.341271   2 C  s                30     -0.292341   6 C  s         
-    37      0.267342   8 H  s                 5      0.255947   1 C  pz        
+     6      1.836187   1 C  s                45     -1.589917  10 C  s         
+    22     -0.889777   4 H  s                20     -0.867421   3 H  s         
+    50      0.793229  11 H  s                39      0.762357   9 H  s         
+    24     -0.712710   5 H  s                52      0.685116  12 H  s         
+     7     -0.292123   1 C  px               47     -0.250399  10 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.354703D-01
-              MO Center= -1.1D-01,  2.6D-01,  1.5D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.931481D-01
+              MO Center= -1.4D-02, -4.4D-02, -2.5D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.095795   4 H  s                37     -0.978992   8 H  s         
-    32      0.868754   6 C  py                8     -0.855750   1 C  py        
-    50     -0.853119  11 H  s                52      0.669166  12 H  s         
-    46     -0.629148  10 C  px               30      0.626010   6 C  s         
-    24     -0.613683   5 H  s                35      0.591316   7 H  s         
+    30      1.052717   6 C  s                39      0.924499   9 H  s         
+    20      0.735805   3 H  s                50     -0.718437  11 H  s         
+    22     -0.701763   4 H  s                37     -0.697072   8 H  s         
+    35     -0.627302   7 H  s                48      0.627125  10 C  pz        
+    45     -0.598460  10 C  s                 8      0.516542   1 C  py        
 
- Vector   26  Occ=0.000000D+00  E= 2.568755D-01
-              MO Center= -8.6D-02, -3.4D-01, -6.6D-03, r^2= 3.6D+00
+ Vector   23  Occ=0.000000D+00  E= 2.012643D-01
+              MO Center=  3.6D-01, -1.6D-01,  3.2D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.872973   2 C  s                 6     -1.092042   1 C  s         
-    30     -1.094835   6 C  s                31      1.088550   6 C  px        
-     7     -0.981476   1 C  px               45     -0.741717  10 C  s         
-    17     -0.698868   2 C  py                8     -0.576234   1 C  py        
-    47      0.371420  10 C  py               39      0.367697   9 H  s         
+    30      1.513889   6 C  s                35     -0.899891   7 H  s         
+    37     -0.856914   8 H  s                45     -0.804936  10 C  s         
+    22      0.748348   4 H  s                52      0.677692  12 H  s         
+     6     -0.620014   1 C  s                 9     -0.610262   1 C  pz        
+    50      0.597383  11 H  s                20     -0.538883   3 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.447692D-01
-              MO Center=  1.0D-01,  2.3D-01,  9.8D-03, r^2= 4.9D+00
+ Vector   24  Occ=0.000000D+00  E= 2.125100D-01
+              MO Center= -8.4D-01,  2.4D-01, -5.7D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.367305   2 C  px               46     -1.499399  10 C  px        
-    30     -1.253481   6 C  s                52      1.158363  12 H  s         
-     6      1.136830   1 C  s                50     -1.104342  11 H  s         
-    31      0.972236   6 C  px                7      0.962257   1 C  px        
-    32     -0.945595   6 C  py                8      0.916055   1 C  py        
+    20      1.119618   3 H  s                39     -1.090676   9 H  s         
+    50      0.982896  11 H  s                 9      0.876605   1 C  pz        
+    48     -0.844457  10 C  pz               22     -0.836364   4 H  s         
+    47     -0.498736  10 C  py               15      0.338527   2 C  s         
+     8      0.302090   1 C  py                7     -0.252516   1 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 4.336773D-01
-              MO Center=  5.4D-02,  1.2D+00, -9.6D-04, r^2= 3.4D+00
+ Vector   25  Occ=0.000000D+00  E= 2.382480D-01
+              MO Center=  1.5D-01, -3.0D-01,  3.0D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.111089   2 C  py               45     -2.936263  10 C  s         
-    47      2.869680  10 C  py               15      2.338543   2 C  s         
-    31     -0.900923   6 C  px                7      0.848471   1 C  px        
-    37      0.649756   8 H  s                22      0.597989   4 H  s         
-     6      0.459534   1 C  s                 8     -0.431655   1 C  py        
+    24      1.130004   5 H  s                52     -0.967129  12 H  s         
+    35     -0.882891   7 H  s                46      0.814377  10 C  px        
+     8      0.675041   1 C  py               37      0.659176   8 H  s         
+    22     -0.620133   4 H  s                50      0.595943  11 H  s         
+    45      0.524452  10 C  s                 7     -0.518543   1 C  px        
 
- Vector   29  Occ=0.000000D+00  E= 6.499642D-01
-              MO Center= -3.1D-02, -5.8D-01,  2.4D-02, r^2= 3.3D+00
+ Vector   26  Occ=0.000000D+00  E= 2.589144D-01
+              MO Center= -2.5D-01, -3.9D-02, -1.0D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.630236   6 C  px                8      0.505425   1 C  py        
-     7     -0.481897   1 C  px               27     -0.467615   6 C  px        
-     3      0.431521   1 C  px               21     -0.361677   4 H  s         
-    36     -0.355741   8 H  s                15      0.333419   2 C  s         
-    43      0.327178  10 C  py                4     -0.308858   1 C  py        
+    15      2.909678   2 C  s                45     -1.159430  10 C  s         
+     6     -1.062827   1 C  s                47      1.017655  10 C  py        
+     7     -0.990323   1 C  px               30     -0.760477   6 C  s         
+    16     -0.607105   2 C  px                8     -0.572509   1 C  py        
+    39      0.387187   9 H  s                46      0.358149  10 C  px        
+
+ Vector   27  Occ=0.000000D+00  E= 3.467047D-01
+              MO Center=  3.0D-01, -9.9D-02,  7.9D-02, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.812518   2 C  py               16      1.394129   2 C  px        
+    45     -1.289578  10 C  s                 7      1.276097   1 C  px        
+    32     -1.243719   6 C  py               47      1.175891  10 C  py        
+    37      1.152540   8 H  s                 6      1.114882   1 C  s         
+    35     -1.114373   7 H  s                18     -0.770211   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.357466D-01
+              MO Center=  1.1D+00, -5.8D-01,  4.9D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.953867   6 C  s                16     -2.598491   2 C  px        
+    31     -2.471030   6 C  px               15     -2.344713   2 C  s         
+    17      1.325394   2 C  py               18     -1.165256   2 C  pz        
+    32      1.154996   6 C  py               33     -0.991646   6 C  pz        
+     8     -0.858444   1 C  py               46      0.831915  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.480216D-01
+              MO Center= -4.4D-01,  9.2D-02, -1.7D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.588239   1 C  py               46     -0.576981  10 C  px        
+     4     -0.457834   1 C  py               42      0.455944  10 C  px        
+    47     -0.381240  10 C  py                9     -0.370998   1 C  pz        
+    23      0.371418   5 H  s                51      0.350826  12 H  s         
+    15     -0.343581   2 C  s                27     -0.289269   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.882226D-01
+              MO Center= -3.3D-01, -5.1D-01,  1.5D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.038987   1 C  px                3     -0.686499   1 C  px        
+    16      0.618847   2 C  px               32     -0.540707   6 C  py        
+    46     -0.455538  10 C  px               31     -0.405316   6 C  px        
+    48     -0.364044  10 C  pz                6      0.344181   1 C  s         
+    15     -0.321440   2 C  s                27      0.309681   6 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.059625D-01
+              MO Center=  3.9D-01, -1.7D-01,  1.3D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.743268  10 C  py               29     -0.616278   6 C  pz        
+     9      0.601242   1 C  pz               33      0.575607   6 C  pz        
+    14     -0.411877   2 C  pz               43     -0.368124  10 C  py        
+    17      0.325895   2 C  py                5     -0.294537   1 C  pz        
+    19      0.268160   3 H  s                49     -0.268165  11 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.206385D-01
+              MO Center=  1.4D-01,  2.7D-01, -9.6D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.790795   2 C  px               47     -0.763736  10 C  py        
+     8      0.613505   1 C  py               48      0.595945  10 C  pz        
+     7      0.559579   1 C  px               15     -0.551427   2 C  s         
+    43      0.550139  10 C  py               30     -0.492345   6 C  s         
+    44     -0.476256  10 C  pz               18      0.412430   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.599913D-01
+              MO Center= -2.5D-01,  1.8D-01, -1.3D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.945889  10 C  pz                9     -0.683638   1 C  pz        
+    47      0.661553  10 C  py               44     -0.592836  10 C  pz        
+     8     -0.569667   1 C  py                5      0.430380   1 C  pz        
+    18     -0.388247   2 C  pz               38      0.360388   9 H  s         
+    19     -0.334127   3 H  s                21      0.313050   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.178131D-01
+              MO Center=  5.5D-01, -2.5D-01,  3.0D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.645463   2 C  px               30     -0.644940   6 C  s         
+    17     -0.640209   2 C  py               33      0.621251   6 C  pz        
+    32      0.575655   6 C  py               29     -0.557559   6 C  pz        
+    28     -0.513304   6 C  py               48     -0.479466  10 C  pz        
+     9     -0.427433   1 C  pz               45      0.369275  10 C  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.456229D-01
+              MO Center=  4.5D-01,  4.0D-02,  1.5D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.921840   2 C  px               30     -0.740611   6 C  s         
+    13     -0.632154   2 C  py               17      0.598229   2 C  py        
+    47      0.582096  10 C  py                9     -0.519462   1 C  pz        
+     8      0.508053   1 C  py               33     -0.464438   6 C  pz        
+    34      0.442675   7 H  s                 6      0.417554   1 C  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.555192D-01
+              MO Center=  9.0D-01, -3.9D-01,  4.3D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.652357   1 C  px               36     -0.649801   8 H  s         
+    12     -0.612561   2 C  px               16      0.565988   2 C  px        
+    17      0.519368   2 C  py               31      0.462282   6 C  px        
+    34     -0.410979   7 H  s                30      0.402537   6 C  s         
+    27     -0.377231   6 C  px               33      0.313876   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.804396D-01
+              MO Center= -1.1D-01, -4.6D-01,  2.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.562248   2 C  pz                9     -0.932999   1 C  pz        
+    30     -0.825901   6 C  s                16      0.800073   2 C  px        
+    45      0.755628  10 C  s                17     -0.677465   2 C  py        
+    14     -0.672135   2 C  pz               46     -0.663294  10 C  px        
+     7     -0.573048   1 C  px               47     -0.575106  10 C  py        
+
+ Vector   38  Occ=0.000000D+00  E= 9.309231D-01
+              MO Center= -1.6D-01, -5.6D-02, -6.8D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.218298   2 C  px                8      1.208472   1 C  py        
+    17     -1.166613   2 C  py               48      1.008403  10 C  pz        
+    30     -0.901355   6 C  s                46     -0.821707  10 C  px        
+     9      0.719574   1 C  pz               47      0.707312  10 C  py        
+    50     -0.697326  11 H  s                22     -0.692879   4 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.886659D-01
+              MO Center= -7.2D-01, -1.8D-01, -1.7D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18     -0.820843   2 C  pz                9      0.770230   1 C  pz        
+    30      0.762626   6 C  s                17      0.703007   2 C  py        
+    16     -0.677274   2 C  px                8     -0.670158   1 C  py        
+    20      0.669521   3 H  s                19     -0.559317   3 H  s         
+    24     -0.542916   5 H  s                21     -0.490118   4 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.969288D-01
+              MO Center=  2.7D-01,  3.0D-01, -1.7D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.514023  10 C  px               16     -1.094866   2 C  px        
+    52     -0.949711  12 H  s                17     -0.936297   2 C  py        
+     6     -0.841319   1 C  s                42     -0.724818  10 C  px        
+    32      0.710226   6 C  py               35      0.680661   7 H  s         
+     8      0.656940   1 C  py               37     -0.646947   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.047635D+00
+              MO Center= -5.9D-01, -1.3D-01, -2.3D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.897811   3 H  s                19     -0.647678   3 H  s         
+    18      0.637766   2 C  pz               37     -0.629871   8 H  s         
+    31      0.575019   6 C  px               50     -0.554306  11 H  s         
+    21      0.505064   4 H  s                 5     -0.489464   1 C  pz        
+    33     -0.489021   6 C  pz               22     -0.485531   4 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.060855D+00
+              MO Center=  5.6D-01, -4.7D-01,  4.0D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.381157   6 C  py               37     -1.238272   8 H  s         
+    35      1.182985   7 H  s                31      0.949256   6 C  px        
+    46     -0.833311  10 C  px               22      0.775945   4 H  s         
+    28     -0.673505   6 C  py                8     -0.641919   1 C  py        
+    52      0.552973  12 H  s                33     -0.517476   6 C  pz        
+
+ Vector   43  Occ=0.000000D+00  E= 1.086446D+00
+              MO Center= -2.3D-01, -8.5D-02,  1.8D-02, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.778994   5 H  s                51     -0.724582  12 H  s         
+    24     -0.606107   5 H  s                16     -0.525557   2 C  px        
+    52      0.514677  12 H  s                46      0.472121  10 C  px        
+    32     -0.421628   6 C  py               17     -0.401272   2 C  py        
+     6     -0.395905   1 C  s                21     -0.374784   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.095226D+00
+              MO Center= -5.4D-01,  5.6D-01, -6.4D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.139111   9 H  s                50     -0.853388  11 H  s         
+    22      0.799787   4 H  s                20     -0.778162   3 H  s         
+    38     -0.718648   9 H  s                49      0.560484  11 H  s         
+    48      0.536989  10 C  pz               21     -0.517956   4 H  s         
+     9     -0.504921   1 C  pz               47      0.503385  10 C  py        
+
+ Vector   45  Occ=0.000000D+00  E= 1.120761D+00
+              MO Center= -5.9D-02, -3.4D-01,  1.7D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.077888   5 H  s                23     -0.789440   5 H  s         
+    51     -0.688124  12 H  s                52      0.667198  12 H  s         
+    30      0.618844   6 C  s                35     -0.615413   7 H  s         
+     6     -0.472008   1 C  s                16     -0.457513   2 C  px        
+    37     -0.434779   8 H  s                31      0.400194   6 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.153622D+00
+              MO Center=  1.3D-01,  3.9D-01, -2.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.131568   2 C  px               47     -1.058381  10 C  py        
+    17     -0.985460   2 C  py               52      0.868329  12 H  s         
+    31      0.814495   6 C  px               18      0.729052   2 C  pz        
+    30     -0.680740   6 C  s                 6      0.671112   1 C  s         
+    50      0.602455  11 H  s                37     -0.593356   8 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.170588D+00
+              MO Center= -2.0D-01, -3.0D-01,  1.1D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.390626   2 C  px               30     -1.443069   6 C  s         
+    31      1.267926   6 C  px               17     -1.090973   2 C  py        
+    18      0.991223   2 C  pz               45      0.903748  10 C  s         
+     8      0.857036   1 C  py               35     -0.670605   7 H  s         
+    15      0.577349   2 C  s                12     -0.570562   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.433531D+00
+              MO Center=  5.0D-01, -3.4D-01,  2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.361807   6 C  s                26     -1.270667   6 C  s         
+    11     -0.925136   2 C  s                15      0.892014   2 C  s         
+    16     -0.837337   2 C  px               35     -0.628015   7 H  s         
+    37     -0.620405   8 H  s                 2     -0.548705   1 C  s         
+    41     -0.519310  10 C  s                45      0.519012  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.519462D+00
+              MO Center=  6.6D-01, -4.5D-01,  3.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.142974   2 C  py               16      2.286092   2 C  px        
+    32     -2.268711   6 C  py               45     -1.684024  10 C  s         
+    31     -1.482387   6 C  px               18     -1.369106   2 C  pz        
+     6      1.325384   1 C  s                33      1.049621   6 C  pz        
+     7      0.842634   1 C  px               35     -0.828699   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.759575D+00
+              MO Center=  4.0D-01, -2.5D-01,  1.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.606511   6 C  s                 6     -2.283228   1 C  s         
+    16     -1.833256   2 C  px               45     -1.785043  10 C  s         
+    15     -1.601688   2 C  s                26     -1.272134   6 C  s         
+     2      1.014799   1 C  s                41      0.972548  10 C  s         
+    31     -0.825436   6 C  px               32      0.740127   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.899857D+00
+              MO Center=  1.7D-01,  1.1D-02,  4.2D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.178800   2 C  s                45     -3.004823  10 C  s         
+    30     -2.482916   6 C  s                 6     -2.171270   1 C  s         
+    11     -1.654231   2 C  s                41      1.055753  10 C  s         
+     2      0.745178   1 C  s                31      0.686767   6 C  px        
+    47      0.593911  10 C  py                7     -0.525726   1 C  px        
+
+ Vector   52  Occ=0.000000D+00  E= 2.052292D+00
+              MO Center= -5.8D-01,  6.9D-02, -1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.356398   1 C  s                45     -3.909417  10 C  s         
+    17      2.230916   2 C  py               16      1.668529   2 C  px        
+     2     -1.560725   1 C  s                41      1.440122  10 C  s         
+    18     -0.869269   2 C  pz                7      0.805472   1 C  px        
+    47      0.799970  10 C  py               32     -0.768050   6 C  py        
 
 
  center of mass
  --------------
- x =  -0.00885238 y =   0.07001845 z =   0.04374876
+ x =   0.16028409 y =  -0.23593856 z =   0.10650783
 
  moments of inertia (a.u.)
  ------------------
-         197.549980408791          -5.109623522573          16.673324608669
-          -5.109623522573         213.208081242642           1.026530822232
-          16.673324608669           1.026530822232         384.011110550240
+         206.295389369407         -23.713909413450         -21.484303311176
+         -23.713909413450         245.973189307503          73.098583234235
+         -21.484303311176          73.098583234235         338.241031311192
 
      Multipole analysis of the density
      ---------------------------------
@@ -55005,19 +89994,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.025694      0.184775      0.184775     -0.395245
-     1   0 1 0     -0.190666     -0.544990     -0.544990      0.899314
-     1   0 0 1     -0.032685     -0.601416     -0.601416      1.170146
+     1   1 0 0     -0.171618     -2.098709     -2.098709      4.025801
+     1   0 1 0      0.048100      3.600425      3.600425     -7.152750
+     1   0 0 1     -0.100254     -1.409690     -1.409690      2.719126
 
-     2   2 0 0    -18.908050    -74.911716    -74.911716    130.915381
-     2   1 1 0      0.193749     -1.647890     -1.647890      3.489529
-     2   1 0 1     -0.077933      5.251232      5.251232    -10.580396
-     2   0 2 0    -19.455406    -68.921819    -68.921819    118.388231
-     2   0 1 1     -0.124858      0.265419      0.265419     -0.655695
-     2   0 0 2    -20.697426    -16.707599    -16.707599     12.717771
+     2   2 0 0    -19.096124    -71.069262    -71.069262    123.042401
+     2   1 1 0      0.434494     -7.355279     -7.355279     15.145052
+     2   1 0 1      0.047982     -6.537895     -6.537895     13.123772
+     2   0 2 0    -19.456801    -59.626120    -59.626120     99.795438
+     2   0 1 1     -0.497276     22.961835     22.961835    -46.420945
+     2   0 0 2    -20.447947    -30.209736    -30.209736     39.971525
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -55038,27 +90088,27 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.442650  -1.229963   0.247167    0.001320  -0.001619  -0.002266
-   2 C      -0.007508   0.267638   0.139970    0.001698  -0.003396  -0.002996
-   3 H      -2.773630  -2.269701  -1.525936   -0.002392  -0.001757  -0.000783
-   4 H      -4.043776   0.026964   0.564478    0.003367  -0.000307  -0.000722
-   5 H      -2.373417  -2.635957   1.766171    0.000486   0.000138  -0.001411
-   6 C       2.329895  -1.299672  -0.175401    0.001143  -0.002358   0.003496
-   7 H       2.493343  -2.735006   1.326849    0.001870   0.003723   0.011698
-   8 H       4.058344  -0.166384  -0.166061    0.001047  -0.001685   0.000582
-   9 H       2.001513  -1.995912  -2.101242   -0.014920   0.019643  -0.002689
-  10 C       0.103809   2.769143   0.002166    0.001726  -0.004299  -0.007437
-  11 H      -1.568887   3.912688   0.209984    0.003724  -0.005399   0.003231
-  12 H       1.909986   3.719746  -0.187505    0.000931  -0.002684  -0.000705
+   1 C      -2.259776  -1.549839   0.355859   -0.004651  -0.001077  -0.001714
+   2 C       0.301261  -0.279621   0.259458   -0.000270   0.003953  -0.005994
+   3 H      -2.918366  -2.081866  -1.527355   -0.001305  -0.000206   0.004965
+   4 H      -3.669881  -0.283279   1.139220    0.005412  -0.005072  -0.004146
+   5 H      -2.182150  -3.241459   1.497455    0.000688   0.007803  -0.005464
+   6 C       2.411444  -1.306978   1.129983   -0.003210  -0.000861  -0.007419
+   7 H       2.375660  -3.043677   2.170675   -0.003159   0.010548  -0.002863
+   8 H       4.210790  -0.350500   0.911938   -0.001353   0.001095  -0.001708
+   9 H       0.016360   1.406907  -3.074266    0.009288  -0.016224   0.020887
+  10 C       0.374989   2.125425  -1.202602   -0.006357  -0.000891  -0.004244
+  11 H      -1.007467   3.478416  -0.486413    0.005921  -0.000852   0.007893
+  12 H       2.233342   3.028784  -1.168311   -0.001003   0.001783  -0.000193
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.11   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
-string: finished bead   2 energy=       -156.366034
+ string: finished bead   2 energy=       -156.366040
  string: running bead                     3
 
                                  NWChem DFT Module
@@ -55068,6 +90118,16 @@ string: finished bead   2 energy=       -156.366034
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -55084,9 +90144,9 @@ string: finished bead   2 energy=       -156.366034
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -55115,7 +90175,7 @@ string: finished bead   2 energy=       -156.366034
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -55127,315 +90187,574 @@ string: finished bead   2 energy=       -156.366034
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    378.8
-   Time prior to 1st pass:    378.8
+   Time after variat. SCF:     65.6
+   Time prior to 1st pass:     65.6
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215448
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.938D+05 #integrals = 8.811D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1531954
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3356263836 -2.77D+02  2.61D-03  1.47D-02   379.4
- d= 0,ls=0.0,diis     2   -156.3394809199 -3.85D-03  4.43D-04  1.69D-04   379.7
- d= 0,ls=0.0,diis     3   -156.3395194198 -3.85D-05  1.88D-04  1.06D-04   380.0
- d= 0,ls=0.0,diis     4   -156.3395321509 -1.27D-05  6.46D-05  1.34D-05   380.3
- d= 0,ls=0.0,diis     5   -156.3395338726 -1.72D-06  2.06D-05  1.20D-06   380.6
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3395340324 -1.60D-07  4.80D-06  4.76D-08   380.9
- d= 0,ls=0.0,diis     7   -156.3395340397 -7.30D-09  1.03D-06  9.40D-10   381.2
+ d= 0,ls=0.0,diis     1   -155.3256797386 -2.76D+02  6.82D-02  2.09D+00    65.7
+ d= 0,ls=0.0,diis     2   -156.2099818984 -8.84D-01  2.89D-02  9.33D-01    65.7
+ d= 0,ls=0.0,diis     3   -156.2706479344 -6.07D-02  1.19D-02  7.08D-01    65.8
+ d= 0,ls=0.0,diis     4   -156.3619165415 -9.13D-02  3.48D-03  2.76D-02    65.8
+ d= 0,ls=0.0,diis     5   -156.3652152550 -3.30D-03  9.12D-04  2.60D-03    65.8
+ d= 0,ls=0.0,diis     6   -156.3655696094 -3.54D-04  1.01D-04  2.37D-05    65.9
+ d= 0,ls=0.0,diis     7   -156.3655726610 -3.05D-06  2.85D-05  3.18D-06    65.9
+ d= 0,ls=0.0,diis     8   -156.3655730538 -3.93D-07  7.87D-06  1.37D-07    66.0
 
 
-         Total DFT energy =     -156.339534039662
-      One electron energy =     -447.372004346117
-           Coulomb energy =      194.959151729287
-    Exchange-Corr. energy =      -24.604112792778
- Nuclear repulsion energy =      120.677431369947
+         Total DFT energy =     -156.365573053757
+      One electron energy =     -447.687392508276
+           Coulomb energy =      195.147856796824
+    Exchange-Corr. energy =      -24.660900686208
+ Nuclear repulsion energy =      120.834863343902
 
- Numeric. integr. density =       31.999974214850
+ Numeric. integr. density =       32.000006098976
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.3s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009282D+01
-              MO Center=  5.0D-02,  1.5D+00, -3.3D-02, r^2= 2.9D-02
+ Vector    1  Occ=2.000000D+00  E=-1.012387D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.3D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985353  10 C  s         
+    10      0.985553   2 C  s                11      0.110374   2 C  s         
+    15     -0.097233   2 C  s                30      0.034375   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.167089D-01
-              MO Center=  8.3D-02,  4.9D-02,  8.1D-03, r^2= 1.7D+00
+ Vector    2  Occ=2.000000D+00  E=-1.010835D+01
+              MO Center= -1.2D+00, -8.1D-01,  1.9D-01, r^2= 5.4D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.348504   2 C  s                30      0.254456   6 C  s         
-     6      0.206748   1 C  s                45      0.178034  10 C  s         
-    11      0.167649   2 C  s                10     -0.163983   2 C  s         
+     1      0.984270   1 C  s                 2      0.112776   1 C  s         
+     6     -0.096691   1 C  s                40     -0.059990  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.943184D-01
-              MO Center= -5.6D-01, -5.1D-01,  7.4D-02, r^2= 2.5D+00
+ Vector    3  Occ=2.000000D+00  E=-1.010400D+01
+              MO Center=  1.9D-01,  1.1D+00, -6.3D-01, r^2= 5.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.548510   1 C  s                30     -0.334682   6 C  s         
-     1     -0.178889   1 C  s                 2      0.169019   1 C  s         
+    40      0.984168  10 C  s                41      0.112772  10 C  s         
+    45     -0.096655  10 C  s                 1      0.058737   1 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.762015D-01
-              MO Center=  3.3D-01,  4.6D-01,  2.4D-03, r^2= 2.5D+00
+ Vector    4  Occ=2.000000D+00  E=-1.009501D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.0D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.415583  10 C  s                30      0.392003   6 C  s         
-    13     -0.200325   2 C  py               41     -0.171753  10 C  s         
-    40      0.164643  10 C  s         
+    25      0.985061   6 C  s                26      0.106728   6 C  s         
+    30     -0.082521   6 C  s                15      0.026112   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.164208D-01
-              MO Center=  1.4D-01,  3.2D-01,  5.7D-02, r^2= 3.6D+00
+ Vector    5  Occ=2.000000D+00  E=-8.112841D-01
+              MO Center=  1.2D-01, -7.6D-02,  2.5D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.475369   2 C  s                45     -0.269117  10 C  s         
-    30     -0.232917   6 C  s                43     -0.194080  10 C  py        
-     6     -0.187006   1 C  s                27     -0.162886   6 C  px        
+    15      0.329196   2 C  s                45      0.258603  10 C  s         
+     6      0.225052   1 C  s                30      0.188795   6 C  s         
+    11      0.170232   2 C  s                10     -0.162086   2 C  s         
+    26      0.109660   6 C  s                40     -0.107964  10 C  s         
+    41      0.106445  10 C  s                25     -0.099194   6 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.609062D-01
-              MO Center=  3.0D-01, -2.1D-01,  3.0D-03, r^2= 3.1D+00
+ Vector    6  Occ=2.000000D+00  E=-6.963754D-01
+              MO Center= -5.8D-01, -9.0D-02, -1.2D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.202986   6 C  pz               42     -0.174577  10 C  px        
-    34      0.161713   7 H  s                33      0.153968   6 C  pz        
+     6      0.505456   1 C  s                45     -0.415730  10 C  s         
+     1     -0.165844   1 C  s                 2      0.156683   1 C  s         
+    40      0.135801  10 C  s                41     -0.127501  10 C  s         
+    13     -0.105457   2 C  py               23      0.103324   5 H  s         
+    21      0.095891   4 H  s                19      0.094877   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.451133D-01
-              MO Center= -2.0D-02,  3.0D-01,  7.3D-02, r^2= 3.3D+00
+ Vector    7  Occ=2.000000D+00  E=-6.814627D-01
+              MO Center=  4.8D-01, -1.8D-01,  1.6D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.237072  10 C  py               13      0.229342   2 C  py        
-     3     -0.188782   1 C  px               27      0.181689   6 C  px        
-    17      0.167715   2 C  py               45     -0.165314  10 C  s         
+    30      0.415309   6 C  s                45     -0.330448  10 C  s         
+     6     -0.227809   1 C  s                26      0.174924   6 C  s         
+    25     -0.166435   6 C  s                12      0.155530   2 C  px        
+    40      0.107947  10 C  s                41     -0.103497  10 C  s         
+    34      0.100345   7 H  s                15      0.099633   2 C  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.378076D-01
-              MO Center= -8.5D-02,  6.4D-02, -1.4D-02, r^2= 3.3D+00
+ Vector    8  Occ=2.000000D+00  E=-5.196982D-01
+              MO Center=  4.4D-01, -2.5D-01,  2.0D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.216612  10 C  px               29      0.183656   6 C  pz        
-     5      0.152976   1 C  pz        
+    15      0.469832   2 C  s                30     -0.278161   6 C  s         
+    45     -0.205952  10 C  s                27     -0.177182   6 C  px        
+     6     -0.174627   1 C  s                 3      0.148150   1 C  px        
+    43     -0.146554  10 C  py               11      0.137892   2 C  s         
+    10     -0.134252   2 C  s                36     -0.125728   8 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.931187D-01
-              MO Center= -6.6D-01, -7.5D-01, -9.4D-02, r^2= 2.7D+00
+ Vector    9  Occ=2.000000D+00  E=-4.541329D-01
+              MO Center=  4.2D-01, -2.7D-01,  2.4D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.318052   1 C  pz                9      0.253726   1 C  pz        
-    19     -0.217135   3 H  s                20     -0.202431   3 H  s         
-    29     -0.187274   6 C  pz               33     -0.158673   6 C  pz        
+    28      0.226561   6 C  py                3     -0.165791   1 C  px        
+    34     -0.162983   7 H  s                12      0.152696   2 C  px        
+    32      0.139898   6 C  py               42      0.138711  10 C  px        
+    35     -0.127932   7 H  s                13      0.127197   2 C  py        
+    29     -0.122939   6 C  pz               36      0.122318   8 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.724966D-01
-              MO Center= -5.7D-01,  4.6D-02,  1.8D-01, r^2= 3.5D+00
+ Vector   10  Occ=2.000000D+00  E=-4.469961D-01
+              MO Center=  2.0D-01, -6.1D-02,  1.4D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.285908   1 C  py                8      0.225890   1 C  py        
-    42      0.201158  10 C  px               21      0.172142   4 H  s         
-    23     -0.171875   5 H  s                24     -0.169983   5 H  s         
-    51      0.159145  12 H  s                52      0.158667  12 H  s         
-    22      0.156579   4 H  s         
+    27      0.187330   6 C  px               43     -0.174769  10 C  py        
+     5     -0.155038   1 C  pz               12     -0.153604   2 C  px        
+    42     -0.150254  10 C  px                4      0.148500   1 C  py        
+    51     -0.144287  12 H  s                23     -0.139963   5 H  s         
+    14     -0.137758   2 C  pz               30      0.135960   6 C  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.511349D-01
-              MO Center=  5.2D-01, -3.3D-01,  7.6D-02, r^2= 3.0D+00
+ Vector   11  Occ=2.000000D+00  E=-4.420514D-01
+              MO Center= -3.5D-01,  2.6D-01, -2.7D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.230383   1 C  px               37      0.218263   8 H  s         
-    28      0.208797   6 C  py               36      0.201022   8 H  s         
-    27      0.185026   6 C  px               13     -0.182242   2 C  py        
-     7      0.175668   1 C  px               32      0.171713   6 C  py        
-    12     -0.156051   2 C  px               31      0.151623   6 C  px        
+    44      0.240740  10 C  pz                4      0.185240   1 C  py        
+    48      0.167087  10 C  pz               38     -0.163162   9 H  s         
+    39     -0.138011   9 H  s                21      0.133466   4 H  s         
+     8      0.132657   1 C  py               13      0.131056   2 C  py        
+    49      0.127261  11 H  s                22      0.117976   4 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.249837D-01
-              MO Center=  2.8D-01,  1.1D-01,  1.7D-03, r^2= 3.0D+00
+ Vector   12  Occ=2.000000D+00  E=-3.925263D-01
+              MO Center= -9.2D-01, -1.0D-01, -2.6D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.256851   2 C  px               28      0.239494   6 C  py        
-    16      0.192345   2 C  px               32      0.189825   6 C  py        
-    50      0.171281  11 H  s                27     -0.167512   6 C  px        
-     3     -0.150305   1 C  px               42     -0.151035  10 C  px        
+     5      0.291613   1 C  pz                9      0.230173   1 C  pz        
+    19     -0.199099   3 H  s                44     -0.183916  10 C  pz        
+    20     -0.180701   3 H  s                21      0.159911   4 H  s         
+    48     -0.145346  10 C  pz               22      0.141393   4 H  s         
+    38      0.140726   9 H  s                43     -0.137528  10 C  py        
 
- Vector   16  Occ=2.000000D+00  E=-2.330248D-01
-              MO Center=  6.5D-02,  6.7D-01, -3.8D-02, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.723950D-01
+              MO Center= -3.1D-01, -5.6D-01,  2.7D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.374616  10 C  pz               44      0.345466  10 C  pz        
-    18      0.317791   2 C  pz               14      0.296653   2 C  pz        
-    39      0.151035   9 H  s         
+     4      0.214186   1 C  py               23     -0.199834   5 H  s         
+    27     -0.198021   6 C  px               24     -0.183778   5 H  s         
+     8      0.173036   1 C  py                3     -0.166082   1 C  px        
+    36     -0.142492   8 H  s                 5     -0.141076   1 C  pz        
+    37     -0.141383   8 H  s                42      0.139922  10 C  px        
 
- Vector   17  Occ=0.000000D+00  E= 3.707183D-02
-              MO Center= -7.1D-02,  5.6D-01, -2.5D-02, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.583530D-01
+              MO Center=  2.2D-01,  5.3D-01, -2.5D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.650916   2 C  pz               48     -0.623013  10 C  pz        
-    20      0.423857   3 H  s                14      0.377610   2 C  pz        
-    39      0.326145   9 H  s                44     -0.320681  10 C  pz        
-     6     -0.167053   1 C  s                 9      0.155174   1 C  pz        
+    42      0.276462  10 C  px               12     -0.236182   2 C  px        
+    46      0.231431  10 C  px               51      0.188213  12 H  s         
+    52      0.188310  12 H  s                 3      0.181100   1 C  px        
+    27      0.156974   6 C  px               16     -0.147446   2 C  px        
+     7      0.139585   1 C  px               50     -0.140140  11 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.060920D-01
-              MO Center=  4.1D-01, -7.0D-01, -1.8D-01, r^2= 4.8D+00
+ Vector   15  Occ=2.000000D+00  E=-3.344223D-01
+              MO Center=  3.4D-01, -2.0D-01,  1.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.266410   6 C  s                 6      0.946467   1 C  s         
-    39     -0.918983   9 H  s                35     -0.748678   7 H  s         
-    24     -0.627509   5 H  s                20     -0.531050   3 H  s         
-    45      0.464228  10 C  s                37     -0.395069   8 H  s         
-    52     -0.387820  12 H  s                32     -0.366032   6 C  py        
+    13      0.257684   2 C  py               43     -0.218238  10 C  py        
+    17      0.175889   2 C  py               44      0.172761  10 C  pz        
+    35      0.171134   7 H  s                 3     -0.169775   1 C  px        
+    47     -0.166027  10 C  py               28     -0.161456   6 C  py        
+    34      0.156919   7 H  s                 4     -0.150942   1 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.446073D-01
-              MO Center=  2.9D-01,  1.4D-01,  2.3D-02, r^2= 5.6D+00
+ Vector   16  Occ=2.000000D+00  E=-2.406057D-01
+              MO Center=  6.1D-01, -3.7D-01,  2.9D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.963097   4 H  s                37      0.935329   8 H  s         
-     6     -0.800118   1 C  s                52      0.666728  12 H  s         
-    39     -0.600761   9 H  s                32     -0.597257   6 C  py        
-    45     -0.551631  10 C  s                31     -0.499030   6 C  px        
-    47     -0.484192  10 C  py               35     -0.478540   7 H  s         
+    33      0.325274   6 C  pz               29      0.299490   6 C  pz        
+    18      0.283579   2 C  pz               14      0.275976   2 C  pz        
+    32      0.190502   6 C  py               28      0.179685   6 C  py        
+    17      0.132915   2 C  py               13      0.131604   2 C  py        
+    39      0.132058   9 H  s                20      0.125141   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.694621D-01
-              MO Center= -2.0D-01,  7.1D-01,  1.3D-01, r^2= 5.2D+00
+ Vector   17  Occ=0.000000D+00  E= 4.117621D-02
+              MO Center=  5.2D-01, -3.7D-01,  2.7D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.021341  11 H  s                52     -0.878791  12 H  s         
-    22      0.852661   4 H  s                46      0.831350  10 C  px        
-     7      0.731072   1 C  px               37     -0.542867   8 H  s         
-    35      0.457878   7 H  s                31      0.440494   6 C  px        
-    33     -0.338781   6 C  pz               16      0.290120   2 C  px        
+    18      0.553978   2 C  pz               33     -0.551570   6 C  pz        
+    20      0.335340   3 H  s                14      0.330570   2 C  pz        
+    32     -0.331787   6 C  py               17      0.297679   2 C  py        
+    29     -0.287520   6 C  pz               39      0.262843   9 H  s         
+    22     -0.219640   4 H  s                50     -0.216658  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.768709D-01
-              MO Center= -2.0D-01, -1.0D+00,  1.3D-01, r^2= 4.7D+00
+ Vector   18  Occ=0.000000D+00  E= 1.220479D-01
+              MO Center= -1.8D-01,  4.9D-02, -1.3D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.411072   5 H  s                 6     -1.238656   1 C  s         
-    30      1.002735   6 C  s                39     -0.988181   9 H  s         
-     8      0.648835   1 C  py               37     -0.638480   8 H  s         
-    33     -0.633591   6 C  pz               20      0.379598   3 H  s         
-     9     -0.375593   1 C  pz               32      0.322461   6 C  py        
+     6      1.284247   1 C  s                45      1.234745  10 C  s         
+    52     -0.686543  12 H  s                24     -0.667217   5 H  s         
+    22     -0.662025   4 H  s                30      0.656477   6 C  s         
+    20     -0.648465   3 H  s                39     -0.649445   9 H  s         
+    50     -0.623491  11 H  s                37     -0.563762   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.822191D-01
-              MO Center= -2.2D-01, -5.0D-01, -1.6D-01, r^2= 5.7D+00
+ Vector   19  Occ=0.000000D+00  E= 1.584931D-01
+              MO Center=  2.5D-02,  3.5D-01, -2.0D-01, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.375551   1 C  s                20     -1.153112   3 H  s         
-    35      1.038943   7 H  s                45     -0.704900  10 C  s         
-    33     -0.693220   6 C  pz               52      0.595753  12 H  s         
-    22     -0.563349   4 H  s                 9     -0.545883   1 C  pz        
-    30     -0.543223   6 C  s                50      0.425755  11 H  s         
+    52     -0.933239  12 H  s                46      0.858636  10 C  px        
+    50      0.725563  11 H  s                24     -0.668264   5 H  s         
+    39      0.669177   9 H  s                22      0.614022   4 H  s         
+    37     -0.609425   8 H  s                20      0.553526   3 H  s         
+     7      0.469137   1 C  px               31      0.452452   6 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.019184D-01
-              MO Center=  5.5D-01,  7.7D-01,  1.5D-01, r^2= 5.6D+00
+ Vector   20  Occ=0.000000D+00  E= 1.719898D-01
+              MO Center=  4.5D-01, -7.3D-01,  5.3D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.647766  10 C  s                30     -1.239075   6 C  s         
-    50     -1.016915  11 H  s                52     -0.962156  12 H  s         
-    37      0.925447   8 H  s                35      0.659327   7 H  s         
-    33     -0.503417   6 C  pz               17     -0.465164   2 C  py        
-     6     -0.424777   1 C  s                24      0.368054   5 H  s         
+    35      1.065461   7 H  s                37     -0.896609   8 H  s         
+    24      0.870766   5 H  s                32      0.701769   6 C  py        
+     8      0.697527   1 C  py               52     -0.422656  12 H  s         
+    22     -0.400737   4 H  s                33     -0.392018   6 C  pz        
+    31      0.360611   6 C  px                9     -0.340664   1 C  pz        
 
- Vector   24  Occ=0.000000D+00  E= 2.106411D-01
-              MO Center= -6.1D-01, -9.0D-01, -1.7D-01, r^2= 4.4D+00
+ Vector   21  Occ=0.000000D+00  E= 1.895124D-01
+              MO Center= -7.5D-01,  1.9D-01, -2.8D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.288195   3 H  s                 9      1.119894   1 C  pz        
-    24     -0.794623   5 H  s                35      0.749138   7 H  s         
-    39     -0.735726   9 H  s                33     -0.664658   6 C  pz        
-    22     -0.647774   4 H  s                30     -0.509502   6 C  s         
-    15      0.504198   2 C  s                37      0.362671   8 H  s         
+     6      1.835209   1 C  s                45     -1.677109  10 C  s         
+    50      0.893600  11 H  s                20     -0.862425   3 H  s         
+    22     -0.829096   4 H  s                39      0.754559   9 H  s         
+    24     -0.742965   5 H  s                52      0.686666  12 H  s         
+    47     -0.283357  10 C  py               17      0.279223   2 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.360880D-01
-              MO Center= -2.3D-01,  2.6D-01,  2.3D-01, r^2= 6.0D+00
+ Vector   22  Occ=0.000000D+00  E= 1.955990D-01
+              MO Center=  1.7D-01, -1.2D-01, -1.7D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.059708   4 H  s                50     -0.970514  11 H  s         
-     8     -0.854779   1 C  py               32      0.850379   6 C  py        
-    37     -0.836123   8 H  s                24     -0.735011   5 H  s         
-    30      0.706834   6 C  s                35      0.698505   7 H  s         
-    46     -0.645146  10 C  px               52      0.611191  12 H  s         
+    30      1.206316   6 C  s                39      0.876537   9 H  s         
+    37     -0.784172   8 H  s                20      0.722353   3 H  s         
+    45     -0.719031  10 C  s                35     -0.713055   7 H  s         
+    22     -0.658556   4 H  s                50     -0.628887  11 H  s         
+    48      0.566007  10 C  pz               52      0.544502  12 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.606011D-01
-              MO Center= -2.0D-01, -3.3D-01,  3.3D-02, r^2= 3.6D+00
+ Vector   23  Occ=0.000000D+00  E= 2.025404D-01
+              MO Center=  1.2D-01, -1.4D-01,  2.7D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.871937   2 C  s                 6     -1.160225   1 C  s         
-    31      1.098020   6 C  px               30     -1.025656   6 C  s         
-     7     -0.991260   1 C  px               17     -0.717476   2 C  py        
-    45     -0.714983  10 C  s                 8     -0.660370   1 C  py        
-    37     -0.368984   8 H  s                47      0.366174  10 C  py        
+    30      1.408318   6 C  s                22      0.882449   4 H  s         
+    35     -0.826275   7 H  s                37     -0.797828   8 H  s         
+     6     -0.673949   1 C  s                 9     -0.676023   1 C  pz        
+    45     -0.648615  10 C  s                50      0.603717  11 H  s         
+    52      0.602147  12 H  s                20     -0.595037   3 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.417415D-01
-              MO Center=  1.9D-01,  2.7D-01, -4.4D-03, r^2= 4.9D+00
+ Vector   24  Occ=0.000000D+00  E= 2.153493D-01
+              MO Center= -8.1D-01,  3.1D-01, -6.0D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.332970   2 C  px               46     -1.488771  10 C  px        
-    30     -1.354839   6 C  s                52      1.195693  12 H  s         
-     6      1.115289   1 C  s                50     -1.076072  11 H  s         
-    31      1.040778   6 C  px                7      0.903278   1 C  px        
-     8      0.886736   1 C  py               32     -0.886415   6 C  py        
+    39     -1.170980   9 H  s                20      1.089985   3 H  s         
+    50      1.016456  11 H  s                48     -0.898304  10 C  pz        
+     9      0.839971   1 C  pz               22     -0.834256   4 H  s         
+    47     -0.509296  10 C  py               15      0.336188   2 C  s         
+     8      0.311922   1 C  py                7     -0.256653   1 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 4.229016D-01
-              MO Center=  5.8D-02,  1.2D+00, -2.9D-02, r^2= 3.3D+00
+ Vector   25  Occ=0.000000D+00  E= 2.403947D-01
+              MO Center=  1.2D-01, -3.3D-01,  3.0D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.075943   2 C  py               45     -2.974219  10 C  s         
-    47      2.791165  10 C  py               15      2.348727   2 C  s         
-    31     -0.853779   6 C  px                7      0.831785   1 C  px        
-    37      0.623147   8 H  s                22      0.526870   4 H  s         
-     6      0.487151   1 C  s                52     -0.407587  12 H  s         
+    24      1.152181   5 H  s                52     -0.962014  12 H  s         
+    35     -0.896102   7 H  s                46      0.826008  10 C  px        
+     8      0.665331   1 C  py               37      0.656098   8 H  s         
+    22     -0.617737   4 H  s                50      0.597057  11 H  s         
+     7     -0.545929   1 C  px               32     -0.504668   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.501948D-01
-              MO Center= -5.1D-02, -6.1D-01,  4.0D-02, r^2= 3.3D+00
+ Vector   26  Occ=0.000000D+00  E= 2.602900D-01
+              MO Center= -2.5D-01, -3.6D-02, -1.1D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.690673   6 C  px                8      0.572741   1 C  py        
-    27     -0.476406   6 C  px                7     -0.445461   1 C  px        
-     3      0.427982   1 C  px               15      0.361027   2 C  s         
-    21     -0.359077   4 H  s                36     -0.338869   8 H  s         
-     4     -0.313001   1 C  py               43      0.311063  10 C  py        
+    15      2.934985   2 C  s                45     -1.207411  10 C  s         
+     6     -1.035817   1 C  s                47      1.029185  10 C  py        
+     7     -0.979968   1 C  px               30     -0.777223   6 C  s         
+    16     -0.602497   2 C  px                8     -0.592796   1 C  py        
+    39      0.398852   9 H  s                31      0.356454   6 C  px        
+
+ Vector   27  Occ=0.000000D+00  E= 3.482337D-01
+              MO Center=  3.0D-01, -8.1D-02,  6.9D-02, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.835812   2 C  py               16      1.401839   2 C  px        
+    45     -1.311110  10 C  s                 7      1.282392   1 C  px        
+    32     -1.249511   6 C  py               47      1.197986  10 C  py        
+    37      1.145600   8 H  s                35     -1.121669   7 H  s         
+     6      1.096628   1 C  s                18     -0.781262   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.374273D-01
+              MO Center=  1.1D+00, -5.8D-01,  4.9D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.964817   6 C  s                16     -2.604213   2 C  px        
+    31     -2.483991   6 C  px               15     -2.348130   2 C  s         
+    17      1.336687   2 C  py               18     -1.193564   2 C  pz        
+    32      1.149915   6 C  py               33     -1.016886   6 C  pz        
+     8     -0.863431   1 C  py               46      0.844508  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.465293D-01
+              MO Center= -4.5D-01,  7.4D-02, -1.6D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.594959   1 C  py               46     -0.572576  10 C  px        
+     4     -0.456699   1 C  py               42      0.448732  10 C  px        
+    47     -0.381174  10 C  py               23      0.378398   5 H  s         
+     9     -0.371443   1 C  pz               15     -0.349582   2 C  s         
+    51      0.347406  12 H  s                27     -0.289037   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.878729D-01
+              MO Center= -3.0D-01, -4.7D-01,  1.4D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.020579   1 C  px                3     -0.672919   1 C  px        
+    16      0.590550   2 C  px               32     -0.542793   6 C  py        
+    46     -0.468074  10 C  px               31     -0.399344   6 C  px        
+    48     -0.387960  10 C  pz                6      0.324247   1 C  s         
+    15     -0.320210   2 C  s                27      0.292303   6 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.036815D-01
+              MO Center=  3.8D-01, -1.9D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.691869  10 C  py               29     -0.606719   6 C  pz        
+     9      0.600795   1 C  pz               33      0.572276   6 C  pz        
+    14     -0.424873   2 C  pz               43     -0.329034  10 C  py        
+    48      0.315819  10 C  pz                5     -0.291941   1 C  pz        
+    17      0.278038   2 C  py               19      0.271762   3 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.217000D-01
+              MO Center=  1.2D-01,  2.7D-01, -1.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.833458   2 C  px               47     -0.788669  10 C  py        
+     7      0.605798   1 C  px                8      0.604671   1 C  py        
+    43      0.570389  10 C  py               48      0.566785  10 C  pz        
+    15     -0.542275   2 C  s                30     -0.518379   6 C  s         
+    44     -0.464024  10 C  pz                3     -0.421464   1 C  px        
+
+ Vector   33  Occ=0.000000D+00  E= 7.544874D-01
+              MO Center= -2.7D-01,  1.8D-01, -1.4D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.943607  10 C  pz                9     -0.700286   1 C  pz        
+    47      0.652471  10 C  py               44     -0.578850  10 C  pz        
+     8     -0.563161   1 C  py                5      0.435664   1 C  pz        
+    18     -0.368083   2 C  pz               38      0.364263   9 H  s         
+    19     -0.337522   3 H  s                21      0.319571   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.187289D-01
+              MO Center=  5.9D-01, -2.8D-01,  3.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.653375   6 C  pz               17     -0.626758   2 C  py        
+    30     -0.600073   6 C  s                16      0.597024   2 C  px        
+    29     -0.583794   6 C  pz               32      0.577640   6 C  py        
+    28     -0.512321   6 C  py               48     -0.462674  10 C  pz        
+     9     -0.421241   1 C  pz               45      0.362880  10 C  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.482487D-01
+              MO Center=  5.7D-01, -5.1D-02,  2.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.912566   2 C  px               30     -0.879346   6 C  s         
+    13     -0.580286   2 C  py               47      0.533188  10 C  py        
+     9     -0.526240   1 C  pz                8      0.520763   1 C  py        
+    33     -0.492558   6 C  pz               34      0.488835   7 H  s         
+    17      0.445345   2 C  py                6      0.409137   1 C  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.565470D-01
+              MO Center=  7.5D-01, -2.8D-01,  3.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.701222   1 C  px               16      0.666073   2 C  px        
+    17      0.644161   2 C  py               12     -0.623329   2 C  px        
+    36     -0.621380   8 H  s                31      0.426498   6 C  px        
+    47      0.355601  10 C  py               48     -0.353269  10 C  pz        
+    27     -0.339683   6 C  px               34     -0.337994   7 H  s         
+
+ Vector   37  Occ=0.000000D+00  E= 8.832167D-01
+              MO Center= -8.9D-02, -4.5D-01,  2.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.574339   2 C  pz                9     -0.921042   1 C  pz        
+    16      0.892279   2 C  px               30     -0.890795   6 C  s         
+    45      0.804532  10 C  s                17     -0.749564   2 C  py        
+    46     -0.719526  10 C  px               14     -0.663434   2 C  pz        
+     7     -0.595703   1 C  px               47     -0.587069  10 C  py        
+
+ Vector   38  Occ=0.000000D+00  E= 9.293897D-01
+              MO Center= -1.4D-01, -7.9D-02, -5.8D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.219921   2 C  px                8      1.195681   1 C  py        
+    17     -1.180904   2 C  py               48      1.001183  10 C  pz        
+    30     -0.873432   6 C  s                46     -0.809788  10 C  px        
+     9      0.756631   1 C  pz               47      0.690929  10 C  py        
+    22     -0.676100   4 H  s                50     -0.676323  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.954150D-01
+              MO Center= -5.6D-01, -3.2D-01, -2.3D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.028250   2 C  py                9      0.917994   1 C  pz        
+     8     -0.878834   1 C  py               18     -0.872568   2 C  pz        
+    24     -0.728234   5 H  s                20      0.688133   3 H  s         
+    45     -0.678407  10 C  s                30      0.614337   6 C  s         
+    31     -0.580282   6 C  px               37      0.562651   8 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 1.001505D+00
+              MO Center=  1.3D-01,  4.2D-01, -2.7D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.435221  10 C  px               16     -1.267277   2 C  px        
+    52     -0.874878  12 H  s                 6     -0.798495   1 C  s         
+    32      0.702413   6 C  py               42     -0.679595  10 C  px        
+    50      0.679212  11 H  s                35      0.654581   7 H  s         
+    17     -0.634761   2 C  py               30      0.559900   6 C  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.052345D+00
+              MO Center= -5.0D-01, -1.9D-01, -1.8D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.927927   3 H  s                37     -0.733784   8 H  s         
+    31      0.659642   6 C  px               19     -0.641661   3 H  s         
+    18      0.588980   2 C  pz               50     -0.585770  11 H  s         
+    32      0.565599   6 C  py               35      0.554744   7 H  s         
+    33     -0.531228   6 C  pz                5     -0.508513   1 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.062971D+00
+              MO Center=  4.4D-01, -4.8D-01,  3.4D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.374832   6 C  py               37     -1.207375   8 H  s         
+    35      1.133871   7 H  s                31      0.960202   6 C  px        
+    46     -0.842290  10 C  px               22      0.778924   4 H  s         
+    28     -0.665110   6 C  py                8     -0.659907   1 C  py        
+    52      0.522798  12 H  s                33     -0.477503   6 C  pz        
+
+ Vector   43  Occ=0.000000D+00  E= 1.087274D+00
+              MO Center= -1.8D-01,  3.6D-02,  2.8D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.753727   5 H  s                51     -0.750327  12 H  s         
+    24     -0.620200   5 H  s                52      0.613243  12 H  s         
+    16     -0.492412   2 C  px               22      0.428551   4 H  s         
+    49      0.422826  11 H  s                21     -0.411744   4 H  s         
+    17     -0.397391   2 C  py                6     -0.379988   1 C  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.101890D+00
+              MO Center= -4.8D-01,  6.6D-01, -6.6D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.155197   9 H  s                50     -0.899453  11 H  s         
+    22      0.789177   4 H  s                20     -0.742684   3 H  s         
+    38     -0.723810   9 H  s                47      0.566562  10 C  py        
+    49      0.560064  11 H  s                48      0.552211  10 C  pz        
+    21     -0.500593   4 H  s                 9     -0.478316   1 C  pz        
+
+ Vector   45  Occ=0.000000D+00  E= 1.122833D+00
+              MO Center= -3.8D-02, -3.4D-01,  1.5D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.058123   5 H  s                23     -0.808163   5 H  s         
+    52      0.706070  12 H  s                51     -0.691006  12 H  s         
+    35     -0.618957   7 H  s                30      0.612790   6 C  s         
+    16     -0.450731   2 C  px               37     -0.426306   8 H  s         
+     6     -0.409619   1 C  s                31      0.392109   6 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.161451D+00
+              MO Center=  1.1D-01,  3.1D-01, -2.2D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.402087   2 C  px               17     -1.066617   2 C  py        
+    47     -1.021418  10 C  py               31      0.891400   6 C  px        
+    30     -0.848315   6 C  s                18      0.826517   2 C  pz        
+    52      0.747005  12 H  s                 6      0.740154   1 C  s         
+    32     -0.606101   6 C  py               37     -0.590710   8 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.174583D+00
+              MO Center= -3.1D-01, -3.3D-01,  7.9D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.225763   2 C  px               30     -1.331794   6 C  s         
+    31      1.205525   6 C  px               17     -0.982421   2 C  py        
+    18      0.928623   2 C  pz               45      0.890142  10 C  s         
+     8      0.882373   1 C  py               35     -0.658817   7 H  s         
+     7      0.586296   1 C  px               21     -0.585014   4 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.434972D+00
+              MO Center=  5.0D-01, -3.3D-01,  2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.363307   6 C  s                26     -1.270785   6 C  s         
+    11     -0.923095   2 C  s                15      0.902558   2 C  s         
+    16     -0.813070   2 C  px               35     -0.643752   7 H  s         
+    37     -0.607940   8 H  s                 2     -0.543173   1 C  s         
+    41     -0.524954  10 C  s                45      0.510175  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.523521D+00
+              MO Center=  6.5D-01, -4.5D-01,  3.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.174685   2 C  py               16      2.316756   2 C  px        
+    32     -2.271908   6 C  py               45     -1.707361  10 C  s         
+    31     -1.499596   6 C  px               18     -1.380194   2 C  pz        
+     6      1.321772   1 C  s                33      1.045413   6 C  pz        
+     7      0.863553   1 C  px               35     -0.830303   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.761575D+00
+              MO Center=  4.0D-01, -2.5D-01,  1.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.647950   6 C  s                 6     -2.287784   1 C  s         
+    16     -1.850473   2 C  px               45     -1.802903  10 C  s         
+    15     -1.646008   2 C  s                26     -1.275606   6 C  s         
+     2      1.010806   1 C  s                41      0.970167  10 C  s         
+    31     -0.840586   6 C  px               32      0.727941   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.901838D+00
+              MO Center=  1.5D-01, -1.0D-02,  4.5D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.196283   2 C  s                45     -2.992681  10 C  s         
+    30     -2.470261   6 C  s                 6     -2.276780   1 C  s         
+    11     -1.651139   2 C  s                41      1.044050  10 C  s         
+     2      0.775104   1 C  s                31      0.698293   6 C  px        
+    47      0.587072  10 C  py                7     -0.539737   1 C  px        
+
+ Vector   52  Occ=0.000000D+00  E= 2.055663D+00
+              MO Center= -5.7D-01,  8.6D-02, -1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.365102   1 C  s                45     -4.034146  10 C  s         
+    17      2.276691   2 C  py               16      1.670988   2 C  px        
+     2     -1.550988   1 C  s                41      1.455875  10 C  s         
+    18     -0.903417   2 C  pz               47      0.815217  10 C  py        
+     7      0.792918   1 C  px               32     -0.787804   6 C  py        
 
 
  center of mass
  --------------
- x =  -0.01848558 y =   0.09206489 z =   0.06886088
+ x =   0.15905880 y =  -0.23483694 z =   0.10554131
 
  moments of inertia (a.u.)
  ------------------
-         194.821455698819          -9.674299982136          14.525154185676
-          -9.674299982136         210.720949072593           6.037517481362
-          14.525154185676           6.037517481362         377.780802337407
+         205.417943296224         -24.120376613934         -21.614969702304
+         -24.120376613934         245.360282220960          72.986025588767
+         -21.614969702304          72.986025588767         336.983250161261
 
      Multipole analysis of the density
      ---------------------------------
@@ -55444,19 +90763,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.052001      0.361912      0.361912     -0.775825
-     1   0 1 0     -0.188334     -0.982612     -0.982612      1.776889
-     1   0 0 1     -0.029610     -0.951851     -0.951851      1.874092
+     1   1 0 0     -0.179547     -2.079199     -2.079199      3.978851
+     1   0 1 0      0.049645      3.577628      3.577628     -7.105611
+     1   0 0 1     -0.100511     -1.405612     -1.405612      2.710713
 
-     2   2 0 0    -19.019029    -73.852416    -73.852416    128.685802
-     2   1 1 0      0.381930     -3.195665     -3.195665      6.773260
-     2   1 0 1      0.123969      4.573943      4.573943     -9.023918
-     2   0 2 0    -19.836821    -67.880495    -67.880495    115.924169
-     2   0 1 1     -0.389436      1.765259      1.765259     -3.919955
-     2   0 0 2    -20.642107    -16.903950    -16.903950     13.165792
+     2   2 0 0    -19.047885    -70.882653    -70.882653    122.717421
+     2   1 1 0      0.445651     -7.487044     -7.487044     15.419740
+     2   1 0 1      0.065203     -6.579087     -6.579087     13.223377
+     2   0 2 0    -19.437105    -59.363788    -59.363788     99.290471
+     2   0 1 1     -0.522855     22.929161     22.929161    -46.381178
+     2   0 0 2    -20.409676    -30.115966    -30.115966     39.822255
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -55477,27 +90857,27 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.429195  -1.259768   0.264363    0.002576  -0.003367  -0.004641
-   2 C      -0.025747   0.287739   0.245294    0.005164  -0.008402  -0.011569
-   3 H      -2.812279  -2.139841  -1.587093   -0.003988  -0.002890  -0.001397
-   4 H      -4.011401  -0.035996   0.727122    0.006925  -0.000280  -0.001376
-   5 H      -2.318736  -2.798666   1.642044    0.000482  -0.000180  -0.002259
-   6 C       2.317789  -1.230400  -0.116435    0.003802  -0.006298   0.010204
-   7 H       2.451178  -2.789257   1.297609    0.003999   0.003493   0.027495
-   8 H       4.053733  -0.114299   0.058278    0.003384  -0.002059   0.002503
-   9 H       1.750401  -1.333923  -2.176792   -0.035361   0.041596  -0.009341
-  10 C       0.094409   2.768627  -0.062002    0.003229  -0.007672  -0.015613
-  11 H      -1.553974   3.914768   0.196031    0.007628  -0.009766   0.007039
-  12 H       1.921714   3.676917  -0.270420    0.002160  -0.004176  -0.001045
+   1 C      -2.258494  -1.550406   0.355448   -0.008379  -0.002615  -0.000559
+   2 C       0.301767  -0.279631   0.247581    0.000423   0.005826  -0.006882
+   3 H      -2.933116  -2.067954  -1.511650   -0.000111   0.000795   0.009557
+   4 H      -3.652080  -0.298308   1.152246    0.009088  -0.008873  -0.006499
+   5 H      -2.181428  -3.239189   1.477408   -0.000201   0.011966  -0.008405
+   6 C       2.405895  -1.297980   1.134524   -0.004923  -0.001702  -0.006190
+   7 H       2.364839  -3.029071   2.167822   -0.003140   0.013358  -0.004923
+   8 H       4.209749  -0.348896   0.924201   -0.001190   0.000676  -0.001465
+   9 H      -0.027337   1.452940  -3.053579    0.010397  -0.011529   0.030523
+  10 C       0.375159   2.119398  -1.202534   -0.010332  -0.004065  -0.009702
+  11 H      -0.985247   3.462248  -0.472495    0.009406  -0.005535   0.004566
+  12 H       2.237503   3.014331  -1.183356   -0.001039   0.001697  -0.000020
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.11   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
-string: finished bead   3 energy=       -156.339534
+ string: finished bead   3 energy=       -156.365573
  string: running bead                     4
 
                                  NWChem DFT Module
@@ -55507,6 +90887,16 @@ string: finished bead   3 energy=       -156.339534
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -55523,9 +90913,9 @@ string: finished bead   3 energy=       -156.339534
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -55554,7 +90944,7 @@ string: finished bead   3 energy=       -156.339534
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -55566,315 +90956,575 @@ string: finished bead   3 energy=       -156.339534
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    382.0
-   Time prior to 1st pass:    382.0
+   Time after variat. SCF:     66.2
+   Time prior to 1st pass:     66.2
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215446
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.950D+05 #integrals = 8.849D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =    919160
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2687630912 -2.77D+02  3.96D-03  2.93D-02   383.8
- d= 0,ls=0.0,diis     2   -156.2765379295 -7.77D-03  7.76D-04  4.14D-04   384.6
- d= 0,ls=0.0,diis     3   -156.2765970365 -5.91D-05  3.88D-04  4.39D-04   385.2
- d= 0,ls=0.0,diis     4   -156.2766532632 -5.62D-05  1.08D-04  3.31D-05   385.6
- d= 0,ls=0.0,diis     5   -156.2766578010 -4.54D-06  3.00D-05  2.19D-06   386.0
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2766581170 -3.16D-07  8.33D-06  1.32D-07   386.3
- d= 0,ls=0.0,diis     7   -156.2766581370 -2.00D-08  1.85D-06  2.31D-09   386.7
+ d= 0,ls=0.0,diis     1   -155.4470266085 -2.76D+02  7.03D-02  1.85D+00    66.3
+ d= 0,ls=0.0,diis     2   -156.1767208833 -7.30D-01  2.96D-02  1.13D+00    66.3
+ d= 0,ls=0.0,diis     3   -156.2854981322 -1.09D-01  1.10D-02  5.91D-01    66.3
+ d= 0,ls=0.0,diis     4   -156.3623033908 -7.68D-02  3.24D-03  2.21D-02    66.4
+ d= 0,ls=0.0,diis     5   -156.3649393453 -2.64D-03  8.40D-04  2.28D-03    66.4
+ d= 0,ls=0.0,diis     6   -156.3652438765 -3.05D-04  1.00D-04  2.11D-05    66.4
+ d= 0,ls=0.0,diis     7   -156.3652467003 -2.82D-06  2.70D-05  2.34D-06    66.5
+ d= 0,ls=0.0,diis     8   -156.3652469933 -2.93D-07  7.44D-06  1.47D-07    66.5
 
 
-         Total DFT energy =     -156.276658137016
-      One electron energy =     -447.309555400089
-           Coulomb energy =      194.877346349820
-    Exchange-Corr. energy =      -24.555076824897
- Nuclear repulsion energy =      120.710627738150
+         Total DFT energy =     -156.365246993287
+      One electron energy =     -448.029240397766
+           Coulomb energy =      195.325735560931
+    Exchange-Corr. energy =      -24.675292671849
+ Nuclear repulsion energy =      121.013550515397
 
- Numeric. integr. density =       32.000031237120
+ Numeric. integr. density =       32.000002577822
 
-     Total iterative time =      4.7s
+     Total iterative time =      0.3s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.008677D+01
-              MO Center=  3.7D-02,  1.5D+00, -9.4D-02, r^2= 2.9D-02
+ Vector    1  Occ=2.000000D+00  E=-1.012341D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.2D-01, r^2= 3.0D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985479  10 C  s         
+    10      0.985603   2 C  s                11      0.110370   2 C  s         
+    15     -0.097336   2 C  s                30      0.034505   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.281766D-01
-              MO Center=  1.0D-01,  5.2D-02, -2.1D-02, r^2= 1.6D+00
+ Vector    2  Occ=2.000000D+00  E=-1.010676D+01
+              MO Center= -1.2D+00, -8.1D-01,  1.9D-01, r^2= 5.0D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.391305   2 C  s                30      0.231424   6 C  s         
-     6      0.188726   1 C  s                10     -0.168420   2 C  s         
-    11      0.165157   2 C  s                45      0.154617  10 C  s         
+     1      0.984588   1 C  s                 2      0.112865   1 C  s         
+     6     -0.097019   1 C  s                40     -0.054730  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.981797D-01
-              MO Center= -7.0D-01, -4.7D-01,  9.2D-02, r^2= 2.4D+00
+ Vector    3  Occ=2.000000D+00  E=-1.010204D+01
+              MO Center=  1.9D-01,  1.1D+00, -6.3D-01, r^2= 5.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.564094   1 C  s                30     -0.267267   6 C  s         
-     1     -0.184730   1 C  s                 2      0.174869   1 C  s         
+    40      0.984395  10 C  s                41      0.112929  10 C  s         
+    45     -0.097486  10 C  s                 1      0.053456   1 C  s         
+    25     -0.025475   6 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.706275D-01
-              MO Center=  3.8D-01,  4.9D-01,  2.4D-02, r^2= 2.4D+00
+ Vector    4  Occ=2.000000D+00  E=-1.009453D+01
+              MO Center=  1.3D+00, -6.8D-01,  6.0D-01, r^2= 3.4D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.414416  10 C  s                30      0.403602   6 C  s         
-    13     -0.202141   2 C  py               41     -0.168490  10 C  s         
-    40      0.162852  10 C  s         
+    25      0.984954   6 C  s                26      0.106724   6 C  s         
+    30     -0.082619   6 C  s                15      0.026218   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.227107D-01
-              MO Center=  3.6D-01,  1.3D-01,  7.9D-02, r^2= 3.6D+00
+ Vector    5  Occ=2.000000D+00  E=-8.117499D-01
+              MO Center=  1.1D-01, -7.1D-02,  2.2D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468338   2 C  s                30     -0.284702   6 C  s         
-    45     -0.268761  10 C  s                 6     -0.179063   1 C  s         
-    27     -0.177933   6 C  px               43     -0.161215  10 C  py        
+    15      0.327927   2 C  s                45      0.260620  10 C  s         
+     6      0.225849   1 C  s                30      0.187765   6 C  s         
+    11      0.170083   2 C  s                10     -0.161829   2 C  s         
+    26      0.109264   6 C  s                40     -0.108750  10 C  s         
+    41      0.107228  10 C  s                25     -0.098837   6 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.703269D-01
-              MO Center=  8.5D-02, -1.4D-01, -1.6D-02, r^2= 3.1D+00
+ Vector    6  Occ=2.000000D+00  E=-6.976744D-01
+              MO Center= -5.8D-01, -7.2D-02, -1.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.173521  10 C  px               12      0.161644   2 C  px        
-    29     -0.160659   6 C  pz        
+     6      0.500578   1 C  s                45     -0.421446  10 C  s         
+     1     -0.164605   1 C  s                 2      0.155549   1 C  s         
+    40      0.137837  10 C  s                41     -0.129495  10 C  s         
+    13     -0.106886   2 C  py               23      0.103271   5 H  s         
+    21      0.095742   4 H  s                19      0.094544   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.469087D-01
-              MO Center= -3.6D-02,  2.4D-01,  9.7D-02, r^2= 3.4D+00
+ Vector    7  Occ=2.000000D+00  E=-6.823399D-01
+              MO Center=  4.7D-01, -2.0D-01,  1.7D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.225032  10 C  py               13      0.219128   2 C  py        
-    45     -0.190460  10 C  s                27      0.187829   6 C  px        
-    17      0.174441   2 C  py                3     -0.172470   1 C  px        
+    30      0.415017   6 C  s                45     -0.321657  10 C  s         
+     6     -0.237311   1 C  s                26      0.175192   6 C  s         
+    25     -0.166638   6 C  s                12      0.156765   2 C  px        
+    40      0.105119  10 C  s                15      0.102220   2 C  s         
+    34      0.100478   7 H  s                41     -0.100815  10 C  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.289320D-01
-              MO Center= -4.7D-01, -1.2D-02,  2.1D-02, r^2= 3.1D+00
+ Vector    8  Occ=2.000000D+00  E=-5.205230D-01
+              MO Center=  4.4D-01, -2.5D-01,  2.0D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.239993   1 C  pz               42      0.188001  10 C  px        
-     9      0.185849   1 C  pz               23      0.157652   5 H  s         
+    15      0.468937   2 C  s                30     -0.279404   6 C  s         
+    45     -0.204922  10 C  s                27     -0.176117   6 C  px        
+     6     -0.171065   1 C  s                 3      0.147178   1 C  px        
+    43     -0.146690  10 C  py               11      0.138342   2 C  s         
+    10     -0.134453   2 C  s                36     -0.125428   8 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.897911D-01
-              MO Center= -5.3D-01, -3.0D-01, -8.5D-02, r^2= 3.3D+00
+ Vector    9  Occ=2.000000D+00  E=-4.550173D-01
+              MO Center=  4.4D-01, -2.8D-01,  2.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.242381   1 C  pz                9      0.196409   1 C  pz        
-    19     -0.185479   3 H  s                20     -0.173601   3 H  s         
-    43      0.172779  10 C  py               29     -0.166048   6 C  pz        
+    28      0.230932   6 C  py                3     -0.169281   1 C  px        
+    34     -0.165794   7 H  s                12      0.158617   2 C  px        
+    42      0.146870  10 C  px               32      0.142658   6 C  py        
+    13      0.129824   2 C  py               35     -0.128958   7 H  s         
+    29     -0.121947   6 C  pz               36      0.118354   8 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.733210D-01
-              MO Center= -3.3D-01,  9.9D-02,  1.7D-01, r^2= 3.9D+00
+ Vector   10  Occ=2.000000D+00  E=-4.473652D-01
+              MO Center=  1.8D-01, -6.6D-02,  1.7D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.250635   1 C  py               42      0.224866  10 C  px        
-     8      0.199801   1 C  py               23     -0.175669   5 H  s         
-    24     -0.170344   5 H  s                51      0.164678  12 H  s         
-    46      0.159307  10 C  px               52      0.159366  12 H  s         
+    27      0.193650   6 C  px               43     -0.179622  10 C  py        
+     5     -0.158491   1 C  pz                4      0.151114   1 C  py        
+    12     -0.144443   2 C  px               42     -0.143372  10 C  px        
+    23     -0.142379   5 H  s                51     -0.141895  12 H  s         
+    14     -0.140396   2 C  pz               30      0.133959   6 C  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.524721D-01
-              MO Center=  3.0D-01, -1.7D-01,  9.6D-02, r^2= 3.2D+00
+ Vector   11  Occ=2.000000D+00  E=-4.424454D-01
+              MO Center= -3.7D-01,  2.9D-01, -2.8D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.252703   1 C  px               37      0.204666   8 H  s         
-     7      0.196964   1 C  px               27      0.194923   6 C  px        
-    12     -0.192832   2 C  px               36      0.181188   8 H  s         
-    13     -0.155793   2 C  py               28      0.153934   6 C  py        
-    31      0.150667   6 C  px        
+    44      0.241358  10 C  pz                4      0.183688   1 C  py        
+    48      0.167474  10 C  pz               38     -0.161539   9 H  s         
+    39     -0.135760   9 H  s                49      0.133895  11 H  s         
+    21      0.131835   4 H  s                 8      0.131160   1 C  py        
+    13      0.124670   2 C  py                5      0.117011   1 C  pz        
 
- Vector   15  Occ=2.000000D+00  E=-3.251766D-01
-              MO Center=  2.9D-01, -5.5D-02, -3.9D-02, r^2= 2.9D+00
+ Vector   12  Occ=2.000000D+00  E=-3.930501D-01
+              MO Center= -9.2D-01, -8.2D-02, -2.6D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.233447   6 C  py               12      0.217020   2 C  px        
-    32      0.181981   6 C  py               39     -0.181586   9 H  s         
-    16      0.168768   2 C  px        
+     5      0.289782   1 C  pz                9      0.228039   1 C  pz        
+    19     -0.196973   3 H  s                44     -0.189919  10 C  pz        
+    20     -0.177683   3 H  s                21      0.163182   4 H  s         
+    48     -0.149233  10 C  pz               22      0.143728   4 H  s         
+    38      0.142690   9 H  s                43     -0.135927  10 C  py        
 
- Vector   16  Occ=2.000000D+00  E=-2.068335D-01
-              MO Center=  2.7D-01,  5.7D-01, -1.6D-01, r^2= 2.4D+00
+ Vector   13  Occ=2.000000D+00  E=-3.728619D-01
+              MO Center= -3.0D-01, -5.5D-01,  2.6D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.386547  10 C  pz               44      0.338051  10 C  pz        
-    18      0.288028   2 C  pz               33     -0.242864   6 C  pz        
-    14      0.238097   2 C  pz               29     -0.203560   6 C  pz        
-    39      0.204554   9 H  s         
+     4      0.215321   1 C  py               23     -0.201272   5 H  s         
+    27     -0.195848   6 C  px               24     -0.184466   5 H  s         
+     8      0.173366   1 C  py                3     -0.162095   1 C  px        
+     5     -0.142854   1 C  pz               42      0.143027  10 C  px        
+    36     -0.141472   8 H  s                37     -0.139884   8 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.359481D-02
-              MO Center= -8.1D-02,  5.0D-01, -1.4D-01, r^2= 2.7D+00
+ Vector   14  Occ=2.000000D+00  E=-3.593117D-01
+              MO Center=  2.3D-01,  5.1D-01, -2.4D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.701738   2 C  pz               48     -0.577249  10 C  pz        
-    20      0.456277   3 H  s                39      0.436881   9 H  s         
-    14      0.385173   2 C  pz               44     -0.289007  10 C  pz        
-    45      0.190248  10 C  s                 6     -0.185852   1 C  s         
-     9      0.165446   1 C  pz        
+    42      0.275188  10 C  px               12     -0.235027   2 C  px        
+    46      0.230595  10 C  px               51      0.185446  12 H  s         
+    52      0.183955  12 H  s                 3      0.178117   1 C  px        
+    27      0.157112   6 C  px               16     -0.147465   2 C  px        
+    50     -0.138901  11 H  s                 7      0.137192   1 C  px        
 
- Vector   18  Occ=0.000000D+00  E= 5.094280D-02
-              MO Center=  8.2D-01, -5.7D-01, -6.0D-01, r^2= 2.7D+00
+ Vector   15  Occ=2.000000D+00  E=-3.351097D-01
+              MO Center=  3.5D-01, -2.1D-01,  1.6D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.065138   9 H  s                30     -0.950779   6 C  s         
-    33      0.495112   6 C  pz               35      0.493406   7 H  s         
-     6     -0.316526   1 C  s                32      0.278639   6 C  py        
-    24      0.246321   5 H  s                45     -0.233043  10 C  s         
-    29      0.228632   6 C  pz               20      0.224699   3 H  s         
+    13      0.253938   2 C  py               43     -0.219123  10 C  py        
+     3     -0.176501   1 C  px               17      0.171914   2 C  py        
+    35      0.169527   7 H  s                47     -0.166892  10 C  py        
+    44      0.164928  10 C  pz               28     -0.161378   6 C  py        
+    34      0.156660   7 H  s                 4     -0.149757   1 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.337939D-01
-              MO Center= -1.6D-01,  1.4D-01,  1.4D-01, r^2= 6.1D+00
+ Vector   16  Occ=2.000000D+00  E=-2.407975D-01
+              MO Center=  6.0D-01, -3.7D-01,  2.9D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.380240   1 C  s                22     -0.927567   4 H  s         
-    37     -0.844203   8 H  s                52     -0.717632  12 H  s         
-    24     -0.637541   5 H  s                45      0.630626  10 C  s         
-    31      0.516015   6 C  px               47      0.498445  10 C  py        
-    30      0.465697   6 C  s                50     -0.454974  11 H  s         
+    33      0.325053   6 C  pz               29      0.299478   6 C  pz        
+    18      0.281143   2 C  pz               14      0.274623   2 C  pz        
+    32      0.190269   6 C  py               28      0.179098   6 C  py        
+    17      0.135908   2 C  py               13      0.134581   2 C  py        
+    39      0.130972   9 H  s                20      0.124352   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.614202D-01
-              MO Center=  4.9D-01, -8.2D-01,  3.4D-01, r^2= 4.6D+00
+ Vector   17  Occ=0.000000D+00  E= 4.179288D-02
+              MO Center=  5.2D-01, -3.6D-01,  2.7D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.148318   7 H  s                24      0.922937   5 H  s         
-    37     -0.775930   8 H  s                32      0.770591   6 C  py        
-     8      0.678113   1 C  py               33     -0.670703   6 C  pz        
-    39     -0.532959   9 H  s                22     -0.315715   4 H  s         
-    50      0.310584  11 H  s                 9     -0.293590   1 C  pz        
+    18      0.554518   2 C  pz               33     -0.553053   6 C  pz        
+    32     -0.332039   6 C  py               14      0.330294   2 C  pz        
+    20      0.325843   3 H  s                17      0.300617   2 C  py        
+    29     -0.288289   6 C  pz               39      0.256411   9 H  s         
+    22     -0.225228   4 H  s                50     -0.224753  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.686714D-01
-              MO Center= -6.9D-01,  4.0D-01,  2.4D-01, r^2= 5.0D+00
+ Vector   18  Occ=0.000000D+00  E= 1.233732D-01
+              MO Center= -1.5D-01,  3.6D-02, -1.1D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.007507   4 H  s                50      0.891825  11 H  s         
-    52     -0.834726  12 H  s                 7      0.812844   1 C  px        
-    24     -0.783688   5 H  s                46      0.748061  10 C  px        
-     8     -0.450727   1 C  py               31      0.349837   6 C  px        
-    16      0.298616   2 C  px               30     -0.245015   6 C  s         
+     6      1.299034   1 C  s                45      1.233995  10 C  s         
+    52     -0.711008  12 H  s                24     -0.686510   5 H  s         
+    30      0.666096   6 C  s                22     -0.656205   4 H  s         
+    20     -0.648602   3 H  s                39     -0.632572   9 H  s         
+    50     -0.613011  11 H  s                37     -0.577117   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.793078D-01
-              MO Center= -2.9D-01, -6.2D-01, -5.4D-02, r^2= 5.8D+00
+ Vector   19  Occ=0.000000D+00  E= 1.601007D-01
+              MO Center=  1.6D-02,  3.9D-01, -2.2D-01, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.702221   1 C  s                20     -1.142985   3 H  s         
-    30     -0.925467   6 C  s                35      0.829122   7 H  s         
-    24     -0.733606   5 H  s                37      0.606995   8 H  s         
-    45     -0.533509  10 C  s                52      0.507643  12 H  s         
-    22     -0.435357   4 H  s                33     -0.432225   6 C  pz        
+    52     -0.946664  12 H  s                46      0.874245  10 C  px        
+    50      0.739355  11 H  s                39      0.667174   9 H  s         
+    22      0.645388   4 H  s                37     -0.625282   8 H  s         
+    24     -0.608792   5 H  s                20      0.605310   3 H  s         
+     7      0.499627   1 C  px               31      0.458534   6 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.006448D-01
-              MO Center=  7.1D-01,  5.1D-01,  1.0D-01, r^2= 5.7D+00
+ Vector   20  Occ=0.000000D+00  E= 1.727699D-01
+              MO Center=  4.1D-01, -7.8D-01,  5.4D-01, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.524751   6 C  s                45     -1.396650  10 C  s         
-    37     -1.014170   8 H  s                50      0.926732  11 H  s         
-    52      0.882265  12 H  s                35     -0.766766   7 H  s         
-    15     -0.543222   2 C  s                20     -0.494699   3 H  s         
-    33      0.449560   6 C  pz               17      0.444415   2 C  py        
+    35      1.077656   7 H  s                24      0.897860   5 H  s         
+    37     -0.884036   8 H  s                 8      0.712606   1 C  py        
+    32      0.707288   6 C  py               22     -0.410076   4 H  s         
+    33     -0.392890   6 C  pz               52     -0.390143  12 H  s         
+     9     -0.360605   1 C  pz               31      0.350380   6 C  px        
 
- Vector   24  Occ=0.000000D+00  E= 2.086627D-01
-              MO Center= -1.1D+00, -3.0D-01, -1.3D-01, r^2= 4.7D+00
+ Vector   21  Occ=0.000000D+00  E= 1.913953D-01
+              MO Center= -7.0D-01,  2.5D-01, -2.8D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.288524   3 H  s                 9      1.187111   1 C  pz        
-    45     -1.075188  10 C  s                22     -0.832346   4 H  s         
-    24     -0.805693   5 H  s                50      0.602587  11 H  s         
-    52      0.530722  12 H  s                15      0.445080   2 C  s         
-    18     -0.413092   2 C  pz               39     -0.362850   9 H  s         
+     6      1.807779   1 C  s                45     -1.753999  10 C  s         
+    50      0.955807  11 H  s                20     -0.845218   3 H  s         
+    22     -0.780181   4 H  s                24     -0.756926   5 H  s         
+    39      0.754075   9 H  s                52      0.707079  12 H  s         
+    17      0.304582   2 C  py               47     -0.304861  10 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.400703D-01
-              MO Center= -1.4D-01,  3.4D-01,  2.4D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.973345D-01
+              MO Center=  3.8D-01, -2.1D-01, -7.2D-02, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.063438  11 H  s                22     -0.931972   4 H  s         
-    32     -0.852249   6 C  py               37      0.817371   8 H  s         
-     8      0.807705   1 C  py               24      0.783271   5 H  s         
-    35     -0.736285   7 H  s                46      0.734173  10 C  px        
-    52     -0.699889  12 H  s                30     -0.595719   6 C  s         
+    30      1.362546   6 C  s                37     -0.871809   8 H  s         
+    35     -0.797791   7 H  s                39      0.786113   9 H  s         
+    45     -0.770398  10 C  s                20      0.702625   3 H  s         
+    52      0.607752  12 H  s                22     -0.564226   4 H  s         
+    50     -0.559857  11 H  s                 6     -0.537438   1 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.551610D-01
-              MO Center= -3.2D-01, -3.1D-01,  1.2D-01, r^2= 3.6D+00
+ Vector   23  Occ=0.000000D+00  E= 2.034370D-01
+              MO Center= -1.6D-01, -1.2D-01,  2.0D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.857119   2 C  s                 6     -1.238255   1 C  s         
-     7     -1.017871   1 C  px               31      1.017369   6 C  px        
-    30     -0.832209   6 C  s                45     -0.732994  10 C  s         
-    17     -0.692086   2 C  py                8     -0.682884   1 C  py        
-    50      0.392630  11 H  s                37     -0.379594   8 H  s         
+    30      1.265894   6 C  s                22      1.003841   4 H  s         
+     9     -0.748265   1 C  pz               35     -0.737291   7 H  s         
+    37     -0.712999   8 H  s                 6     -0.704806   1 C  s         
+    20     -0.663641   3 H  s                39     -0.661723   9 H  s         
+    48     -0.632021  10 C  pz               50      0.607571  11 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.453923D-01
-              MO Center=  2.9D-01,  2.5D-01, -1.6D-03, r^2= 4.6D+00
+ Vector   24  Occ=0.000000D+00  E= 2.171601D-01
+              MO Center= -7.8D-01,  3.7D-01, -6.2D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.354514   2 C  px               30     -1.454585   6 C  s         
-    46     -1.439096  10 C  px               52      1.156016  12 H  s         
-    31      1.141851   6 C  px                6      1.041410   1 C  s         
-    50     -1.022065  11 H  s                32     -0.996690   6 C  py        
-     8      0.860658   1 C  py                7      0.833946   1 C  px        
+    39      1.229383   9 H  s                20     -1.056735   3 H  s         
+    50     -1.042831  11 H  s                48      0.938342  10 C  pz        
+    22      0.835496   4 H  s                 9     -0.803646   1 C  pz        
+    47      0.515661  10 C  py                8     -0.325708   1 C  py        
+    15     -0.323668   2 C  s                 7      0.260315   1 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 4.143613D-01
-              MO Center=  6.3D-02,  1.2D+00, -6.8D-02, r^2= 3.4D+00
+ Vector   25  Occ=0.000000D+00  E= 2.418370D-01
+              MO Center=  1.1D-01, -3.5D-01,  2.8D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.013681   2 C  py               45     -2.866354  10 C  s         
-    47      2.662508  10 C  py               15      2.157317   2 C  s         
-    31     -0.935296   6 C  px                7      0.792709   1 C  px        
-    37      0.658509   8 H  s                22      0.481278   4 H  s         
-     6      0.453101   1 C  s                30      0.455059   6 C  s         
+    24      1.162882   5 H  s                52     -0.962014  12 H  s         
+    35     -0.898327   7 H  s                46      0.836543  10 C  px        
+     8      0.654516   1 C  py               37      0.657233   8 H  s         
+    22     -0.609346   4 H  s                50      0.589053  11 H  s         
+     7     -0.564571   1 C  px               32     -0.511620   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.485236D-01
-              MO Center= -1.2D-01, -5.3D-01,  4.9D-02, r^2= 3.3D+00
+ Vector   26  Occ=0.000000D+00  E= 2.609286D-01
+              MO Center= -2.4D-01, -3.2D-02, -1.1D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.629059   6 C  px                8      0.590805   1 C  py        
-    27     -0.476388   6 C  px                3      0.404184   1 C  px        
-     7     -0.406089   1 C  px               21     -0.364778   4 H  s         
-    43      0.346169  10 C  py                4     -0.330444   1 C  py        
-    23      0.308341   5 H  s                36     -0.306678   8 H  s         
+    15      2.950081   2 C  s                45     -1.237787  10 C  s         
+    47      1.034672  10 C  py                6     -1.016028   1 C  s         
+     7     -0.968501   1 C  px               30     -0.788508   6 C  s         
+     8     -0.608389   1 C  py               16     -0.597765   2 C  px        
+    39      0.396244   9 H  s                31      0.368553   6 C  px        
+
+ Vector   27  Occ=0.000000D+00  E= 3.493287D-01
+              MO Center=  2.9D-01, -7.1D-02,  6.3D-02, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.853875   2 C  py               16      1.402001   2 C  px        
+    45     -1.318822  10 C  s                 7      1.288610   1 C  px        
+    32     -1.249709   6 C  py               47      1.212440  10 C  py        
+    37      1.138611   8 H  s                35     -1.126515   7 H  s         
+     6      1.083231   1 C  s                18     -0.789786   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.386928D-01
+              MO Center=  1.1D+00, -5.7D-01,  5.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.969403   6 C  s                16     -2.606554   2 C  px        
+    31     -2.489933   6 C  px               15     -2.350757   2 C  s         
+    17      1.341096   2 C  py               18     -1.216274   2 C  pz        
+    32      1.146959   6 C  py               33     -1.041402   6 C  pz        
+     8     -0.866550   1 C  py               46      0.853200  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.455079D-01
+              MO Center= -4.5D-01,  6.1D-02, -1.6D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.599994   1 C  py               46     -0.572278  10 C  px        
+     4     -0.456133   1 C  py               42      0.444289  10 C  px        
+    23      0.383049   5 H  s                47     -0.375527  10 C  py        
+     9     -0.370538   1 C  pz               15     -0.351161   2 C  s         
+    51      0.345374  12 H  s                27     -0.288775   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.878053D-01
+              MO Center= -2.6D-01, -4.3D-01,  1.3D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.005319   1 C  px                3     -0.660779   1 C  px        
+    16      0.561939   2 C  px               32     -0.547519   6 C  py        
+    46     -0.474761  10 C  px               48     -0.409976  10 C  pz        
+    31     -0.396239   6 C  px               15     -0.312646   2 C  s         
+     6      0.306743   1 C  s                34     -0.293523   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.016828D-01
+              MO Center=  3.8D-01, -1.9D-01,  1.6D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.657026  10 C  py                9      0.594836   1 C  pz        
+    29     -0.595758   6 C  pz               33      0.565701   6 C  pz        
+    14     -0.431994   2 C  pz               48      0.377011  10 C  pz        
+    43     -0.306749  10 C  py                5     -0.286835   1 C  pz        
+    49     -0.273084  11 H  s                19      0.270962   3 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.221171D-01
+              MO Center=  9.3D-02,  2.6D-01, -1.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.859968   2 C  px               47     -0.795842  10 C  py        
+     7      0.642949   1 C  px                8      0.596292   1 C  py        
+    43      0.578988  10 C  py               48      0.547938  10 C  pz        
+    15     -0.537471   2 C  s                30     -0.531689   6 C  s         
+    44     -0.452000  10 C  pz                3     -0.443863   1 C  px        
+
+ Vector   33  Occ=0.000000D+00  E= 7.509721D-01
+              MO Center= -3.0D-01,  1.6D-01, -1.5D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.935892  10 C  pz                9     -0.722478   1 C  pz        
+    47      0.639481  10 C  py                8     -0.559608   1 C  py        
+    44     -0.562348  10 C  pz                5      0.443697   1 C  pz        
+    38      0.362507   9 H  s                19     -0.341376   3 H  s         
+    18     -0.339177   2 C  pz               21      0.326129   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.195276D-01
+              MO Center=  6.3D-01, -3.0D-01,  3.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.691171   6 C  pz               29     -0.613413   6 C  pz        
+    17     -0.598204   2 C  py               32      0.572076   6 C  py        
+    16      0.528697   2 C  px               30     -0.528565   6 C  s         
+    28     -0.505292   6 C  py               48     -0.446345  10 C  pz        
+     9     -0.394559   1 C  pz               45      0.334485  10 C  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.499576D-01
+              MO Center=  7.1D-01, -1.8D-01,  3.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.984988   6 C  s                16     -0.862106   2 C  px        
+    34     -0.533887   7 H  s                 8     -0.515705   1 C  py        
+     9      0.510567   1 C  pz               13      0.510346   2 C  py        
+    33      0.497369   6 C  pz               46      0.469140  10 C  px        
+    47     -0.467105  10 C  py                6     -0.389511   1 C  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.572212D-01
+              MO Center=  5.8D-01, -1.6D-01,  2.1D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.776526   2 C  px               17      0.739731   2 C  py        
+     7      0.731600   1 C  px               12     -0.624220   2 C  px        
+    36     -0.572994   8 H  s                47      0.461788  10 C  py        
+    48     -0.405242  10 C  pz               31      0.386122   6 C  px        
+    13     -0.354060   2 C  py               51     -0.345899  12 H  s         
+
+ Vector   37  Occ=0.000000D+00  E= 8.856509D-01
+              MO Center= -7.0D-02, -4.3D-01,  2.4D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.570737   2 C  pz               16      1.017737   2 C  px        
+    30     -0.976212   6 C  s                 9     -0.912953   1 C  pz        
+    45      0.851169  10 C  s                17     -0.815308   2 C  py        
+    46     -0.785364  10 C  px               14     -0.641719   2 C  pz        
+     7     -0.610889   1 C  px                6      0.597174   1 C  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.280140D-01
+              MO Center= -1.3D-01, -9.5D-02, -5.0D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.183218   2 C  px                8      1.171243   1 C  py        
+    17     -1.170947   2 C  py               48      1.001855  10 C  pz        
+    30     -0.817075   6 C  s                 9      0.805987   1 C  pz        
+    46     -0.777868  10 C  px               47      0.684262  10 C  py        
+    18     -0.680592   2 C  pz               22     -0.659144   4 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.987820D-01
+              MO Center= -3.3D-01, -3.1D-01,  3.8D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.188110   2 C  py                8     -0.978357   1 C  py        
+     9      0.941015   1 C  pz               46     -0.873062  10 C  px        
+    18     -0.835801   2 C  pz               24     -0.803202   5 H  s         
+    45     -0.780348  10 C  s                37      0.680878   8 H  s         
+    20      0.638370   3 H  s                31     -0.616449   6 C  px        
+
+ Vector   40  Occ=0.000000D+00  E= 1.005593D+00
+              MO Center= -1.0D-01,  4.0D-01, -2.9D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.306273   2 C  px               46     -1.257942  10 C  px        
+    52      0.738118  12 H  s                30     -0.702389   6 C  s         
+     6      0.690473   1 C  s                50     -0.641500  11 H  s         
+    32     -0.622307   6 C  py               42      0.587519  10 C  px        
+    35     -0.578553   7 H  s                49      0.529262  11 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.055622D+00
+              MO Center= -3.4D-01, -2.4D-01, -1.1D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.925631   3 H  s                37     -0.848427   8 H  s         
+    31      0.752004   6 C  px               32      0.712362   6 C  py        
+    35      0.681913   7 H  s                19     -0.615393   3 H  s         
+    50     -0.608992  11 H  s                33     -0.577281   6 C  pz        
+    18      0.545743   2 C  pz                9      0.541353   1 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.064193D+00
+              MO Center=  2.6D-01, -4.6D-01,  2.7D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.337025   6 C  py               37     -1.141154   8 H  s         
+    35      1.065994   7 H  s                31      0.930093   6 C  px        
+    46     -0.816596  10 C  px               22      0.795415   4 H  s         
+     8     -0.661590   1 C  py               28     -0.642694   6 C  py        
+    52      0.476183  12 H  s                27     -0.450600   6 C  px        
+
+ Vector   43  Occ=0.000000D+00  E= 1.088145D+00
+              MO Center= -1.1D-01,  1.3D-01,  1.9D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51     -0.773330  12 H  s                23      0.728809   5 H  s         
+    52      0.697283  12 H  s                24     -0.624285   5 H  s         
+    22      0.480704   4 H  s                16     -0.457237   2 C  px        
+    49      0.437422  11 H  s                21     -0.423846   4 H  s         
+    17     -0.407069   2 C  py               50     -0.386173  11 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.106068D+00
+              MO Center= -4.7D-01,  7.3D-01, -6.5D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.154684   9 H  s                50     -0.940714  11 H  s         
+    22      0.787068   4 H  s                20     -0.719175   3 H  s         
+    38     -0.719838   9 H  s                47      0.605539  10 C  py        
+    49      0.571269  11 H  s                48      0.561181  10 C  pz        
+    52     -0.502106  12 H  s                21     -0.494311   4 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.123677D+00
+              MO Center= -4.7D-02, -3.5D-01,  1.4D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.048139   5 H  s                23     -0.823628   5 H  s         
+    52      0.725144  12 H  s                51     -0.687342  12 H  s         
+    35     -0.613728   7 H  s                30      0.604522   6 C  s         
+    16     -0.443172   2 C  px               37     -0.418170   8 H  s         
+    31      0.385704   6 C  px               45     -0.377648  10 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.167720D+00
+              MO Center=  1.5D-01,  2.5D-01, -1.8D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.657106   2 C  px               17     -1.137029   2 C  py        
+    30     -1.000283   6 C  s                31      0.984266   6 C  px        
+    47     -0.983111  10 C  py               18      0.924101   2 C  pz        
+     6      0.785210   1 C  s                32     -0.646106   6 C  py        
+    52      0.648116  12 H  s                35     -0.619787   7 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.177309D+00
+              MO Center= -4.3D-01, -3.4D-01,  4.0D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.033882   2 C  px               30     -1.205978   6 C  s         
+    31      1.121368   6 C  px                8      0.903317   1 C  py        
+    17     -0.863160   2 C  py               45      0.866617  10 C  s         
+    18      0.847201   2 C  pz               24      0.644931   5 H  s         
+    35     -0.628522   7 H  s                 7      0.604652   1 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.435670D+00
+              MO Center=  4.9D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.361591   6 C  s                26     -1.269531   6 C  s         
+    11     -0.921340   2 C  s                15      0.909821   2 C  s         
+    16     -0.795227   2 C  px               35     -0.653628   7 H  s         
+    37     -0.598473   8 H  s                 2     -0.538860   1 C  s         
+    41     -0.530514  10 C  s                45      0.505334  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.526492D+00
+              MO Center=  6.5D-01, -4.4D-01,  3.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.197342   2 C  py               16      2.333629   2 C  px        
+    32     -2.270700   6 C  py               45     -1.712315  10 C  s         
+    31     -1.513448   6 C  px               18     -1.387484   2 C  pz        
+     6      1.320576   1 C  s                33      1.038027   6 C  pz        
+     7      0.879617   1 C  px               35     -0.828206   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.762322D+00
+              MO Center=  4.0D-01, -2.6D-01,  1.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.685004   6 C  s                 6     -2.274259   1 C  s         
+    16     -1.855580   2 C  px               45     -1.821201  10 C  s         
+    15     -1.687374   2 C  s                26     -1.280289   6 C  s         
+     2      1.004411   1 C  s                41      0.967340  10 C  s         
+    31     -0.858299   6 C  px               32      0.708490   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.904016D+00
+              MO Center=  1.3D-01, -3.1D-02,  4.7D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.198888   2 C  s                45     -2.967424  10 C  s         
+    30     -2.447705   6 C  s                 6     -2.380791   1 C  s         
+    11     -1.647598   2 C  s                41      1.030482  10 C  s         
+     2      0.807052   1 C  s                31      0.703004   6 C  px        
+    47      0.576856  10 C  py                7     -0.554286   1 C  px        
+
+ Vector   52  Occ=0.000000D+00  E= 2.057431D+00
+              MO Center= -5.6D-01,  1.0D-01, -1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.357144   1 C  s                45     -4.136557  10 C  s         
+    17      2.312432   2 C  py               16      1.670041   2 C  px        
+     2     -1.540383   1 C  s                41      1.470046  10 C  s         
+    18     -0.933585   2 C  pz               47      0.825116  10 C  py        
+    32     -0.807106   6 C  py                7      0.781296   1 C  px        
 
 
  center of mass
  --------------
- x =  -0.02815564 y =   0.11078215 z =   0.05732215
+ x =   0.15826787 y =  -0.23377087 z =   0.10433472
 
  moments of inertia (a.u.)
  ------------------
-         193.947011263001         -11.983826219002          11.228483741631
-         -11.983826219002         210.609591874499          13.258880628135
-          11.228483741631          13.258880628135         375.419807931841
+         205.176013175112         -24.364082900665         -21.776313274063
+         -24.364082900665         245.008238414168          73.086314598443
+         -21.776313274063          73.086314598443         336.291118111239
 
      Multipole analysis of the density
      ---------------------------------
@@ -55883,19 +91533,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.107565      0.569100      0.569100     -1.245766
-     1   0 1 0     -0.221343     -1.418955     -1.418955      2.616567
-     1   0 0 1      0.028094     -0.756560     -0.756560      1.541214
+     1   1 0 0     -0.185034     -2.064951     -2.064951      3.944868
+     1   0 1 0      0.052187      3.554196      3.554196     -7.056205
+     1   0 0 1     -0.099900     -1.396137     -1.396137      2.692373
 
-     2   2 0 0    -19.181258    -73.411027    -73.411027    127.640797
-     2   1 1 0      0.576945     -4.049283     -4.049283      8.675511
-     2   1 0 1      0.339776      3.614400      3.614400     -6.889025
-     2   0 2 0    -20.330925    -67.524268    -67.524268    114.717610
-     2   0 1 1     -0.636106      3.914229      3.914229     -8.464564
-     2   0 0 2    -20.767788    -17.256173    -17.256173     13.744558
+     2   2 0 0    -19.013061    -70.737387    -70.737387    122.461714
+     2   1 1 0      0.448239     -7.566134     -7.566134     15.580507
+     2   1 0 1      0.083671     -6.628448     -6.628448     13.340566
+     2   0 2 0    -19.420658    -59.259125    -59.259125     99.097592
+     2   0 1 1     -0.552515     22.961252     22.961252    -46.475020
+     2   0 0 2    -20.379805    -30.091915    -30.091915     39.804024
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -55916,27 +91627,27 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.428054  -1.274911   0.266989    0.002823  -0.004521  -0.004804
-   2 C      -0.026711   0.287627   0.218478    0.014795  -0.020930  -0.026097
-   3 H      -2.896752  -2.028138  -1.614596   -0.003025  -0.001740  -0.000816
-   4 H      -3.974195  -0.071586   0.876326    0.007236  -0.000369  -0.001494
-   5 H      -2.271724  -2.896393   1.541784   -0.000721  -0.001062  -0.002106
-   6 C       2.329919  -1.188404  -0.029394    0.009875  -0.009464   0.039019
-   7 H       2.434172  -2.828046   1.322811    0.005496  -0.000244   0.035505
-   8 H       4.057880  -0.069309   0.178007    0.004853  -0.001520   0.002946
-   9 H       1.370201  -0.676046  -2.264642   -0.059374   0.063503  -0.028565
-  10 C       0.070595   2.776001  -0.177165    0.004326  -0.007590  -0.023003
-  11 H      -1.549485   3.915778   0.196960    0.010846  -0.011111   0.010181
-  12 H       1.909648   3.668428  -0.368888    0.002870  -0.004953  -0.000766
+   1 C      -2.256999  -1.551292   0.355296   -0.011011  -0.003713   0.000382
+   2 C       0.303081  -0.280736   0.235874    0.000919   0.007042  -0.007094
+   3 H      -2.947045  -2.052472  -1.500643    0.000905   0.001476   0.012770
+   4 H      -3.636386  -0.310361   1.168811    0.011566  -0.011469  -0.008211
+   5 H      -2.179239  -3.241683   1.459049   -0.000896   0.014803  -0.010290
+   6 C       2.401675  -1.292145   1.139520   -0.006022  -0.002319  -0.005058
+   7 H       2.356247  -3.021047   2.166281   -0.002994   0.015006  -0.006311
+   8 H       4.209815  -0.349728   0.937340   -0.001030   0.000338  -0.001225
+   9 H      -0.070272   1.504877  -3.043124    0.011370  -0.007784   0.037170
+  10 C       0.374875   2.117229  -1.203928   -0.013498  -0.005920  -0.013869
+  11 H      -0.965765   3.453319  -0.456980    0.011709  -0.009029   0.001603
+  12 H       2.241717   3.002550  -1.198926   -0.001018   0.001567   0.000133
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.08   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.15   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
-string: finished bead   4 energy=       -156.276658
+ string: finished bead   4 energy=       -156.365247
  string: running bead                     5
 
                                  NWChem DFT Module
@@ -55946,6 +91657,16 @@ string: finished bead   4 energy=       -156.276658
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -55962,9 +91683,9 @@ string: finished bead   4 energy=       -156.276658
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -55993,7 +91714,7 @@ string: finished bead   4 energy=       -156.276658
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -56005,312 +91726,576 @@ string: finished bead   4 energy=       -156.276658
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    388.3
-   Time prior to 1st pass:    388.3
+   Time after variat. SCF:     66.8
+   Time prior to 1st pass:     66.8
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215337
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.950D+05 #integrals = 8.829D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1148358
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.1970313849 -2.76D+02  4.94D-03  3.83D-02   389.2
- d= 0,ls=0.0,diis     2   -156.2073863126 -1.04D-02  1.19D-03  5.72D-04   389.7
- d= 0,ls=0.0,diis     3   -156.2072755456  1.11D-04  8.94D-04  1.79D-03   390.3
- d= 0,ls=0.0,diis     4   -156.2075379400 -2.62D-04  2.16D-04  9.00D-05   390.6
- d= 0,ls=0.0,diis     5   -156.2075522287 -1.43D-05  4.38D-05  6.87D-06   390.9
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2075532202 -9.92D-07  1.13D-05  2.17D-07   391.2
- d= 0,ls=0.0,diis     7   -156.2075532528 -3.26D-08  6.91D-06  2.99D-08   391.6
+ d= 0,ls=0.0,diis     1   -155.7674417632 -2.77D+02  5.65D-02  1.54D+00    66.8
+ d= 0,ls=0.0,diis     2   -156.1908047420 -4.23D-01  2.70D-02  1.09D+00    66.9
+ d= 0,ls=0.0,diis     3   -156.3117961742 -1.21D-01  9.06D-03  4.02D-01    66.9
+ d= 0,ls=0.0,diis     4   -156.3632884499 -5.15D-02  2.68D-03  1.72D-02    67.0
+ d= 0,ls=0.0,diis     5   -156.3653052958 -2.02D-03  6.84D-04  1.67D-03    67.0
+ d= 0,ls=0.0,diis     6   -156.3655244767 -2.19D-04  9.26D-05  1.43D-05    67.0
+ d= 0,ls=0.0,diis     7   -156.3655265368 -2.06D-06  2.46D-05  1.40D-06    67.1
+ d= 0,ls=0.0,diis     8   -156.3655267151 -1.78D-07  6.52D-06  1.42D-07    67.1
 
 
-         Total DFT energy =     -156.207553252817
-      One electron energy =     -446.134533282568
-           Coulomb energy =      194.250180636827
-    Exchange-Corr. energy =      -24.522833450542
- Nuclear repulsion energy =      120.199632843466
+         Total DFT energy =     -156.365526715089
+      One electron energy =     -448.101083643640
+           Coulomb energy =      195.364574160412
+    Exchange-Corr. energy =      -24.681383036341
+ Nuclear repulsion energy =      121.052365804481
 
- Numeric. integr. density =       31.999985108075
+ Numeric. integr. density =       31.999995235349
 
-     Total iterative time =      3.3s
+     Total iterative time =      0.3s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.008786D+01
-              MO Center=  3.1D-02,  1.5D+00, -1.7D-01, r^2= 2.9D-02
+ Vector    1  Occ=2.000000D+00  E=-1.012338D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.2D-01, r^2= 3.0D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985573  10 C  s         
+    10      0.985629   2 C  s                11      0.110346   2 C  s         
+    15     -0.097294   2 C  s                30      0.034530   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.372174D-01
-              MO Center=  7.9D-02,  6.2D-02, -7.1D-02, r^2= 1.5D+00
+ Vector    2  Occ=2.000000D+00  E=-1.010590D+01
+              MO Center= -1.2D+00, -8.2D-01,  1.9D-01, r^2= 4.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.456990   2 C  s                 6      0.190407   1 C  s         
-    10     -0.175626   2 C  s                11      0.166124   2 C  s         
-    30      0.165133   6 C  s         
+     1      0.984637   1 C  s                 2      0.112896   1 C  s         
+     6     -0.097145   1 C  s                40     -0.053922  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.021254D-01
-              MO Center= -7.7D-01, -4.3D-01,  8.0D-02, r^2= 2.3D+00
+ Vector    3  Occ=2.000000D+00  E=-1.010115D+01
+              MO Center=  1.9D-01,  1.1D+00, -6.4D-01, r^2= 5.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.564068   1 C  s                30     -0.194821   6 C  s         
-     1     -0.186343   1 C  s                 2      0.177138   1 C  s         
+    40      0.984361  10 C  s                41      0.112978  10 C  s         
+    45     -0.097872  10 C  s                 1      0.052613   1 C  s         
+    25     -0.028633   6 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.636431D-01
-              MO Center=  4.5D-01,  4.0D-01,  5.1D-02, r^2= 2.4D+00
+ Vector    4  Occ=2.000000D+00  E=-1.009453D+01
+              MO Center=  1.3D+00, -6.8D-01,  6.1D-01, r^2= 3.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.401945   6 C  s                45     -0.398544  10 C  s         
-    13     -0.198508   2 C  py               41     -0.158602  10 C  s         
-    40      0.154912  10 C  s         
+    25      0.984853   6 C  s                26      0.106703   6 C  s         
+    30     -0.082602   6 C  s                40      0.027326  10 C  s         
+    15      0.026260   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.326659D-01
-              MO Center=  4.1D-01,  1.4D-01,  6.7D-02, r^2= 3.6D+00
+ Vector    5  Occ=2.000000D+00  E=-8.115838D-01
+              MO Center=  1.1D-01, -7.1D-02,  2.1D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.469799   2 C  s                30     -0.325872   6 C  s         
-    45     -0.298552  10 C  s                 6     -0.167326   1 C  s         
+    15      0.327234   2 C  s                45      0.261018  10 C  s         
+     6      0.227224   1 C  s                30      0.187616   6 C  s         
+    11      0.170069   2 C  s                10     -0.161649   2 C  s         
+    26      0.109224   6 C  s                40     -0.108854  10 C  s         
+    41      0.107376  10 C  s                25     -0.098812   6 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.746620D-01
-              MO Center= -1.2D-01, -1.0D-01, -2.8D-02, r^2= 3.0D+00
+ Vector    6  Occ=2.000000D+00  E=-6.982421D-01
+              MO Center= -5.7D-01, -5.0D-02, -1.4D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.173169   2 C  px               42     -0.167351  10 C  px        
-     3      0.159795   1 C  px               16     -0.157257   2 C  px        
+     6      0.495289   1 C  s                45     -0.427330  10 C  s         
+     1     -0.163106   1 C  s                 2      0.154161   1 C  s         
+    40      0.139897  10 C  s                41     -0.131522  10 C  s         
+    13     -0.108028   2 C  py               23      0.102740   5 H  s         
+    21      0.095108   4 H  s                19      0.093834   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.478279D-01
-              MO Center= -8.3D-02,  1.4D-01,  1.1D-01, r^2= 3.5D+00
+ Vector    7  Occ=2.000000D+00  E=-6.827836D-01
+              MO Center=  4.5D-01, -2.2D-01,  1.8D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.201080   2 C  py               43     -0.196337  10 C  py        
-     4      0.194928   1 C  py               27      0.192064   6 C  px        
-    45     -0.189618  10 C  s                17      0.169251   2 C  py        
+    30      0.414739   6 C  s                45     -0.314365  10 C  s         
+     6     -0.246558   1 C  s                26      0.175193   6 C  s         
+    25     -0.166575   6 C  s                12      0.157790   2 C  px        
+    15      0.103549   2 C  s                40      0.102755  10 C  s         
+    34      0.100256   7 H  s                41     -0.098572  10 C  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.320823D-01
-              MO Center= -6.5D-01, -2.8D-01,  2.7D-02, r^2= 2.9D+00
+ Vector    8  Occ=2.000000D+00  E=-5.211490D-01
+              MO Center=  4.5D-01, -2.5D-01,  2.1D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.291388   1 C  pz                9      0.226150   1 C  pz        
-    19     -0.161190   3 H  s         
+    15      0.468019   2 C  s                30     -0.280675   6 C  s         
+    45     -0.203017  10 C  s                27     -0.175312   6 C  px        
+     6     -0.169157   1 C  s                 3      0.145906   1 C  px        
+    43     -0.146531  10 C  py               11      0.138706   2 C  s         
+    10     -0.134610   2 C  s                34     -0.124740   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.801192D-01
-              MO Center= -5.1D-01,  6.1D-02,  7.9D-02, r^2= 3.2D+00
+ Vector    9  Occ=2.000000D+00  E=-4.555772D-01
+              MO Center=  4.4D-01, -2.8D-01,  2.3D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.243730  10 C  py               13      0.236107   2 C  py        
-     4     -0.207036   1 C  py               21     -0.174889   4 H  s         
-    22     -0.173857   4 H  s                 8     -0.169611   1 C  py        
-    17      0.160378   2 C  py        
+    28      0.231852   6 C  py                3     -0.171758   1 C  px        
+    34     -0.165612   7 H  s                12      0.159583   2 C  px        
+    42      0.150637  10 C  px               32      0.143585   6 C  py        
+    13      0.133450   2 C  py               35     -0.128215   7 H  s         
+    29     -0.119250   6 C  pz               16      0.117401   2 C  px        
 
- Vector   13  Occ=2.000000D+00  E=-3.742149D-01
-              MO Center=  1.8D-01,  1.7D-01,  1.4D-01, r^2= 4.0D+00
+ Vector   10  Occ=2.000000D+00  E=-4.473104D-01
+              MO Center=  1.7D-01, -1.1D-01,  4.6D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.240359  10 C  px               28     -0.178769   6 C  py        
-    46      0.173454  10 C  px                4      0.165069   1 C  py        
+    27      0.200324   6 C  px               43     -0.174504  10 C  py        
+     4      0.163274   1 C  py                5     -0.153584   1 C  pz        
+    23     -0.147267   5 H  s                42     -0.145381  10 C  px        
+    12     -0.144533   2 C  px               51     -0.141546  12 H  s         
+    14     -0.136033   2 C  pz               30      0.134261   6 C  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.574870D-01
-              MO Center=  1.8D-01, -3.2D-02,  5.2D-02, r^2= 3.4D+00
+ Vector   11  Occ=2.000000D+00  E=-4.420386D-01
+              MO Center= -4.0D-01,  3.2D-01, -3.0D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.200951   1 C  px               28      0.164918   6 C  py        
-     7      0.156707   1 C  px               37      0.155400   8 H  s         
-    42      0.151187  10 C  px               52      0.150183  12 H  s         
+    44      0.242448  10 C  pz                4      0.173296   1 C  py        
+    48      0.168997  10 C  pz               38     -0.161892   9 H  s         
+    49      0.141154  11 H  s                39     -0.136207   9 H  s         
+     5      0.133715   1 C  pz               21      0.129707   4 H  s         
+     8      0.123677   1 C  py               50      0.122376  11 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.436851D-01
-              MO Center=  2.8D-02, -4.1D-02, -1.2D-01, r^2= 2.9D+00
+ Vector   12  Occ=2.000000D+00  E=-3.930142D-01
+              MO Center= -9.1D-01, -5.1D-02, -2.7D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.230752   2 C  px               39     -0.195879   9 H  s         
-    27     -0.183548   6 C  px               14      0.174056   2 C  pz        
-    16      0.169099   2 C  px                5     -0.162392   1 C  pz        
-    20      0.161059   3 H  s                18      0.153361   2 C  pz        
+     5      0.286024   1 C  pz                9      0.224765   1 C  pz        
+    44     -0.196740  10 C  pz               19     -0.193703   3 H  s         
+    20     -0.174039   3 H  s                21      0.165535   4 H  s         
+    48     -0.154081  10 C  pz               22      0.145622   4 H  s         
+    38      0.145288   9 H  s                49     -0.138244  11 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-1.623318D-01
-              MO Center=  5.7D-01,  4.2D-01, -1.8D-01, r^2= 2.7D+00
+ Vector   13  Occ=2.000000D+00  E=-3.729793D-01
+              MO Center= -3.0D-01, -5.4D-01,  2.5D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.445964  10 C  pz               33     -0.403363   6 C  pz        
-    44      0.338917  10 C  pz               29     -0.281879   6 C  pz        
-    32     -0.163458   6 C  py               39      0.156916   9 H  s         
-    28     -0.155556   6 C  py        
+     4      0.216028   1 C  py               23     -0.202353   5 H  s         
+    27     -0.192640   6 C  px               24     -0.185297   5 H  s         
+     8      0.173551   1 C  py                3     -0.158126   1 C  px        
+    42      0.147054  10 C  px                5     -0.144715   1 C  pz        
+    36     -0.140331   8 H  s                37     -0.138347   8 H  s         
 
- Vector   17  Occ=0.000000D+00  E=-2.392323D-02
-              MO Center=  6.7D-01, -4.2D-02, -5.9D-01, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.603509D-01
+              MO Center=  2.4D-01,  4.9D-01, -2.3D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.809055   9 H  s                30     -0.506623   6 C  s         
-    33      0.453251   6 C  pz               48      0.324046  10 C  pz        
-    29      0.284656   6 C  pz               45     -0.278710  10 C  s         
-    38      0.246848   9 H  s                44      0.217242  10 C  pz        
-    35      0.201415   7 H  s         
+    42      0.272782  10 C  px               12     -0.233340   2 C  px        
+    46      0.228638  10 C  px               51      0.181768  12 H  s         
+    52      0.178729  12 H  s                 3      0.175124   1 C  px        
+    27      0.157312   6 C  px               16     -0.146960   2 C  px        
+    50     -0.137596  11 H  s                 7      0.134803   1 C  px        
 
- Vector   18  Occ=0.000000D+00  E= 3.366423D-02
-              MO Center= -1.8D-02,  1.9D-01, -4.3D-01, r^2= 2.7D+00
+ Vector   15  Occ=2.000000D+00  E=-3.355665D-01
+              MO Center=  3.5D-01, -2.2D-01,  1.6D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.803243   2 C  pz               39      0.773297   9 H  s         
-    20      0.503043   3 H  s                14      0.403521   2 C  pz        
-    48     -0.405265  10 C  pz               15     -0.397189   2 C  s         
-     6     -0.191148   1 C  s                44     -0.188953  10 C  pz        
-     9      0.181587   1 C  pz               45      0.167052  10 C  s         
+    13      0.249766   2 C  py               43     -0.219690  10 C  py        
+     3     -0.183089   1 C  px               17      0.168230   2 C  py        
+    35      0.167273   7 H  s                47     -0.167694  10 C  py        
+    28     -0.160110   6 C  py               44      0.156873  10 C  pz        
+    34      0.155449   7 H  s                37     -0.150749   8 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.284770D-01
-              MO Center= -3.7D-01, -1.7D-01,  2.8D-01, r^2= 6.0D+00
+ Vector   16  Occ=2.000000D+00  E=-2.409785D-01
+              MO Center=  6.0D-01, -3.6D-01,  2.9D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.447946   1 C  s                24     -0.876783   5 H  s         
-    22     -0.856112   4 H  s                37     -0.669840   8 H  s         
-    52     -0.643117  12 H  s                30      0.604287   6 C  s         
-    45      0.589897  10 C  s                20     -0.486109   3 H  s         
-    35     -0.475471   7 H  s                47      0.471726  10 C  py        
+    33      0.324745   6 C  pz               29      0.299390   6 C  pz        
+    18      0.278467   2 C  pz               14      0.273033   2 C  pz        
+    32      0.190004   6 C  py               28      0.178386   6 C  py        
+    17      0.139132   2 C  py               13      0.137778   2 C  py        
+    39      0.129958   9 H  s                20      0.123809   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.618839D-01
-              MO Center= -6.0D-01, -7.5D-01,  5.1D-01, r^2= 4.6D+00
+ Vector   17  Occ=0.000000D+00  E= 4.194023D-02
+              MO Center=  5.2D-01, -3.6D-01,  2.7D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -1.123233   5 H  s                22      1.055242   4 H  s         
-     8     -0.951999   1 C  py               35     -0.828238   7 H  s         
-    32     -0.635572   6 C  py               37      0.580881   8 H  s         
-     7      0.347209   1 C  px               33      0.339854   6 C  pz        
-     4     -0.260603   1 C  py               47     -0.254691  10 C  py        
+    18      0.553378   2 C  pz               33     -0.553681   6 C  pz        
+    32     -0.331647   6 C  py               14      0.329525   2 C  pz        
+    20      0.315625   3 H  s                17      0.303135   2 C  py        
+    29     -0.289040   6 C  pz               39      0.252064   9 H  s         
+    50     -0.232518  11 H  s                22     -0.231082   4 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.664617D-01
-              MO Center=  6.6D-02,  4.2D-01,  1.7D-01, r^2= 5.3D+00
+ Vector   18  Occ=0.000000D+00  E= 1.241079D-01
+              MO Center= -1.3D-01,  2.8D-02, -9.8D-02, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.917597  11 H  s                52     -0.848424  12 H  s         
-     7      0.786993   1 C  px               46      0.740610  10 C  px        
-    35      0.723662   7 H  s                37     -0.612405   8 H  s         
-    22      0.538436   4 H  s                15     -0.474860   2 C  s         
-    16      0.430155   2 C  px                6      0.427625   1 C  s         
+     6      1.305094   1 C  s                45      1.233776  10 C  s         
+    52     -0.727319  12 H  s                24     -0.699481   5 H  s         
+    30      0.671775   6 C  s                20     -0.646898   3 H  s         
+    22     -0.649880   4 H  s                39     -0.620568   9 H  s         
+    50     -0.606835  11 H  s                37     -0.583706   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.783704D-01
-              MO Center= -3.2D-01, -3.7D-01, -1.7D-01, r^2= 6.1D+00
+ Vector   19  Occ=0.000000D+00  E= 1.611575D-01
+              MO Center=  5.6D-04,  4.0D-01, -2.4D-01, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.780619   1 C  s                20     -1.186813   3 H  s         
-    30     -0.849752   6 C  s                37      0.670630   8 H  s         
-    45     -0.660473  10 C  s                35      0.637606   7 H  s         
-    52      0.622093  12 H  s                24     -0.605015   5 H  s         
-    15     -0.526992   2 C  s                22     -0.499448   4 H  s         
+    52     -0.950687  12 H  s                46      0.882157  10 C  px        
+    50      0.745179  11 H  s                22      0.665370   4 H  s         
+    39      0.665526   9 H  s                20      0.641745   3 H  s         
+    37     -0.632731   8 H  s                24     -0.572186   5 H  s         
+     7      0.518236   1 C  px               31      0.461555   6 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.031114D-01
-              MO Center=  1.6D-01, -5.2D-01,  7.1D-02, r^2= 5.8D+00
+ Vector   20  Occ=0.000000D+00  E= 1.730333D-01
+              MO Center=  4.0D-01, -8.0D-01,  5.4D-01, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.621079   6 C  s                20     -1.004337   3 H  s         
-     9     -0.892618   1 C  pz               37     -0.889290   8 H  s         
-    35     -0.882130   7 H  s                15     -0.742147   2 C  s         
-    24      0.591322   5 H  s                45     -0.588377  10 C  s         
-    22      0.525379   4 H  s                50      0.466036  11 H  s         
+    35      1.082504   7 H  s                24      0.902022   5 H  s         
+    37     -0.878082   8 H  s                 8      0.715998   1 C  py        
+    32      0.709583   6 C  py               22     -0.417062   4 H  s         
+    33     -0.389093   6 C  pz                9     -0.371238   1 C  pz        
+    52     -0.371064  12 H  s                31      0.346353   6 C  px        
 
- Vector   24  Occ=0.000000D+00  E= 2.073133D-01
-              MO Center= -4.3D-01,  6.6D-01, -2.3D-02, r^2= 5.8D+00
+ Vector   21  Occ=0.000000D+00  E= 1.922792D-01
+              MO Center= -6.5D-01,  3.0D-01, -2.9D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.691337  10 C  s                50     -1.003051  11 H  s         
-    52     -0.917502  12 H  s                20     -0.902854   3 H  s         
-     9     -0.836887   1 C  pz               22      0.692921   4 H  s         
-    30     -0.641904   6 C  s                24      0.503778   5 H  s         
-    37      0.445976   8 H  s                35      0.347927   7 H  s         
+    45     -1.813793  10 C  s                 6      1.765943   1 C  s         
+    50      0.986041  11 H  s                20     -0.820737   3 H  s         
+    24     -0.759434   5 H  s                39      0.759079   9 H  s         
+    22     -0.746270   4 H  s                52      0.734966  12 H  s         
+    17      0.319844   2 C  py               47     -0.316219  10 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.458757D-01
-              MO Center= -2.7D-01, -2.4D-01,  1.9D-01, r^2= 4.0D+00
+ Vector   22  Occ=0.000000D+00  E= 1.984051D-01
+              MO Center=  5.7D-01, -3.1D-01,  4.1D-02, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.735894   2 C  s                 6     -1.138059   1 C  s         
-     7     -0.939909   1 C  px               31      0.891615   6 C  px        
-    45     -0.886642  10 C  s                30     -0.732910   6 C  s         
-     8     -0.677406   1 C  py               35      0.534183   7 H  s         
-    37     -0.465669   8 H  s                50      0.455117  11 H  s         
+    30      1.499618   6 C  s                37     -0.945991   8 H  s         
+    35     -0.871075   7 H  s                45     -0.763122  10 C  s         
+     6     -0.672654   1 C  s                20      0.671818   3 H  s         
+    39      0.669459   9 H  s                52      0.644073  12 H  s         
+    24      0.521113   5 H  s                50     -0.508108  11 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.489474D-01
-              MO Center=  2.7D-01,  4.1D-01,  2.5D-01, r^2= 6.2D+00
+ Vector   23  Occ=0.000000D+00  E= 2.038916D-01
+              MO Center= -4.2D-01, -9.7D-02,  1.2D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.079423  11 H  s                37      0.942716   8 H  s         
-    52     -0.931992  12 H  s                46      0.902434  10 C  px        
-    32     -0.889732   6 C  py               35     -0.865047   7 H  s         
-    24      0.758820   5 H  s                22     -0.710671   4 H  s         
-     8      0.600160   1 C  py               30     -0.470804   6 C  s         
+    22      1.094156   4 H  s                30      1.099593   6 C  s         
+     9     -0.815459   1 C  pz               39     -0.756686   9 H  s         
+    20     -0.738693   3 H  s                 6     -0.694405   1 C  s         
+    48     -0.674211  10 C  pz               35     -0.639364   7 H  s         
+    50      0.618030  11 H  s                37     -0.613097   8 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.540920D-01
-              MO Center=  3.8D-01,  1.5D-01,  5.8D-02, r^2= 4.5D+00
+ Vector   24  Occ=0.000000D+00  E= 2.178727D-01
+              MO Center= -7.7D-01,  4.1D-01, -6.3D-01, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.343569   2 C  px               30     -1.432788   6 C  s         
-    15      1.391416   2 C  s                32     -1.263527   6 C  py        
-    46     -1.268598  10 C  px               31      1.041858   6 C  px        
-    50     -0.947403  11 H  s                 6      0.933886   1 C  s         
-    52      0.938227  12 H  s                 7      0.869182   1 C  px        
+    39      1.264226   9 H  s                50     -1.062305  11 H  s         
+    20     -1.022681   3 H  s                48      0.963620  10 C  pz        
+    22      0.839499   4 H  s                 9     -0.770425   1 C  pz        
+    47      0.519161  10 C  py                8     -0.342490   1 C  py        
+    15     -0.298773   2 C  s                 7      0.260609   1 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 4.059005D-01
-              MO Center=  1.8D-01,  8.7D-01, -6.8D-02, r^2= 3.7D+00
+ Vector   25  Occ=0.000000D+00  E= 2.425627D-01
+              MO Center=  1.1D-01, -3.5D-01,  2.6D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.786126   2 C  py               47      2.308891  10 C  py        
-    45     -2.267994  10 C  s                31     -1.320694   6 C  px        
-    15      1.292368   2 C  s                30      0.836080   6 C  s         
-    37      0.794198   8 H  s                 7      0.672056   1 C  px        
-    16     -0.585909   2 C  px               52     -0.566993  12 H  s         
+    24      1.163259   5 H  s                52     -0.966300  12 H  s         
+    35     -0.891566   7 H  s                46      0.846024  10 C  px        
+    37      0.662396   8 H  s                 8      0.642236   1 C  py        
+    22     -0.596051   4 H  s                 7     -0.576309   1 C  px        
+    50      0.574434  11 H  s                32     -0.515455   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.477585D-01
-              MO Center= -2.7D-01, -3.5D-01,  5.7D-02, r^2= 3.5D+00
+ Vector   26  Occ=0.000000D+00  E= 2.607935D-01
+              MO Center= -2.3D-01, -2.6D-02, -1.0D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.589266   1 C  py               31      0.510189   6 C  px        
-     7     -0.456229   1 C  px               27     -0.439885   6 C  px        
-    43      0.395284  10 C  py               47     -0.389462  10 C  py        
-    21     -0.383069   4 H  s                 4     -0.374340   1 C  py        
-     3      0.370689   1 C  px               23      0.320719   5 H  s         
+    15      2.956134   2 C  s                45     -1.250687  10 C  s         
+    47      1.034046  10 C  py                6     -1.005608   1 C  s         
+     7     -0.956233   1 C  px               30     -0.792737   6 C  s         
+     8     -0.620023   1 C  py               16     -0.594087   2 C  px        
+    35      0.385012   7 H  s                48     -0.379335  10 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.499644D-01
+              MO Center=  2.8D-01, -7.1D-02,  6.2D-02, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.866647   2 C  py               16      1.393649   2 C  px        
+    45     -1.313938  10 C  s                 7      1.294008   1 C  px        
+    32     -1.244647   6 C  py               47      1.218637  10 C  py        
+    35     -1.129174   7 H  s                37      1.132010   8 H  s         
+     6      1.075040   1 C  s                18     -0.796774   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.395123D-01
+              MO Center=  1.1D+00, -5.7D-01,  5.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.967572   6 C  s                16     -2.605787   2 C  px        
+    31     -2.489083   6 C  px               15     -2.353227   2 C  s         
+    17      1.335934   2 C  py               18     -1.234603   2 C  pz        
+    32      1.143973   6 C  py               33     -1.066423   6 C  pz        
+     8     -0.867373   1 C  py               46      0.857508  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.449594D-01
+              MO Center= -4.5D-01,  5.4D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.602827   1 C  py               46     -0.575536  10 C  px        
+     4     -0.455989   1 C  py               42      0.442568  10 C  px        
+    23      0.385442   5 H  s                 9     -0.369182   1 C  pz        
+    47     -0.364952  10 C  py               15     -0.348524   2 C  s         
+    51      0.344808  12 H  s                27     -0.288520   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.879913D-01
+              MO Center= -2.3D-01, -3.9D-01,  1.2D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.992244   1 C  px                3     -0.649267   1 C  px        
+    32     -0.555457   6 C  py               16      0.530536   2 C  px        
+    46     -0.475443  10 C  px               48     -0.429127  10 C  pz        
+    31     -0.396403   6 C  px               34     -0.298524   7 H  s         
+    15     -0.295370   2 C  s                36      0.296636   8 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.001618D-01
+              MO Center=  3.7D-01, -1.9D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.623715  10 C  py                9      0.587234   1 C  pz        
+    29     -0.585334   6 C  pz               33      0.557641   6 C  pz        
+    14     -0.437857   2 C  pz               48      0.417940  10 C  pz        
+    43     -0.290975  10 C  py                5     -0.282392   1 C  pz        
+    49     -0.275485  11 H  s                19      0.268608   3 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.217661D-01
+              MO Center=  6.9D-02,  2.4D-01, -1.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.877531   2 C  px               47     -0.798597  10 C  py        
+     7      0.673185   1 C  px                8      0.588701   1 C  py        
+    43      0.581751  10 C  py               15     -0.542463   2 C  s         
+    30     -0.538158   6 C  s                48      0.538270  10 C  pz        
+     3     -0.464279   1 C  px               44     -0.440715  10 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.494559D-01
+              MO Center= -3.2D-01,  1.3D-01, -1.5D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.925622  10 C  pz                9     -0.746449   1 C  pz        
+    47      0.625441  10 C  py                8     -0.558171   1 C  py        
+    44     -0.545731  10 C  pz                5      0.452843   1 C  pz        
+    38      0.357573   9 H  s                19     -0.344185   3 H  s         
+    21      0.331652   4 H  s                18     -0.302712   2 C  pz        
+
+ Vector   34  Occ=0.000000D+00  E= 8.199606D-01
+              MO Center=  6.7D-01, -3.2D-01,  3.5D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.731272   6 C  pz               29     -0.644581   6 C  pz        
+    32      0.559571   6 C  py               17     -0.553452   2 C  py        
+    28     -0.492889   6 C  py               16      0.444031   2 C  px        
+    30     -0.433089   6 C  s                48     -0.425329  10 C  pz        
+     9     -0.352769   1 C  pz               14      0.333653   2 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.510100D-01
+              MO Center=  8.5D-01, -3.1D-01,  3.9D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.033937   6 C  s                16     -0.771825   2 C  px        
+    34     -0.570801   7 H  s                46      0.512758  10 C  px        
+     8     -0.490533   1 C  py               33      0.476991   6 C  pz        
+     9      0.474144   1 C  pz               13      0.434524   2 C  py        
+    27     -0.418877   6 C  px               36     -0.415015   8 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.573328D-01
+              MO Center=  4.1D-01, -5.5D-02,  1.1D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.862290   2 C  px               17      0.806760   2 C  py        
+     7      0.746427   1 C  px               12     -0.611354   2 C  px        
+    47      0.556570  10 C  py               36     -0.510596   8 H  s         
+    48     -0.444305  10 C  pz               13     -0.429489   2 C  py        
+     8      0.416747   1 C  py               51     -0.384437  12 H  s         
+
+ Vector   37  Occ=0.000000D+00  E= 8.878499D-01
+              MO Center= -5.9D-02, -3.9D-01,  2.2D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.548369   2 C  pz               16      1.174815   2 C  px        
+    30     -1.082563   6 C  s                 9     -0.907041   1 C  pz        
+    45      0.894242  10 C  s                17     -0.870206   2 C  py        
+    46     -0.861146  10 C  px                6      0.647327   1 C  s         
+     7     -0.618434   1 C  px               14     -0.605342   2 C  pz        
+
+ Vector   38  Occ=0.000000D+00  E= 9.270261D-01
+              MO Center= -1.2D-01, -1.0D-01, -4.4D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.136352   1 C  py               17     -1.137273   2 C  py        
+    16      1.113259   2 C  px               48      1.011203  10 C  pz        
+     9      0.865683   1 C  pz               18     -0.781633   2 C  pz        
+    30     -0.735947   6 C  s                46     -0.730301  10 C  px        
+    47      0.688066  10 C  py               22     -0.642304   4 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 1.000338D+00
+              MO Center= -2.4D-01, -2.9D-01,  5.2D-02, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.230982   2 C  py                8     -1.009109   1 C  py        
+    46     -0.963861  10 C  px                9      0.917470   1 C  pz        
+    24     -0.816671   5 H  s                18     -0.808389   2 C  pz        
+    45     -0.804512  10 C  s                37      0.712062   8 H  s         
+    31     -0.624105   6 C  px                7      0.611477   1 C  px        
+
+ Vector   40  Occ=0.000000D+00  E= 1.007478D+00
+              MO Center= -1.8D-01,  3.7D-01, -2.8D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.309905   2 C  px               46     -1.191282  10 C  px        
+    30     -0.737453   6 C  s                52      0.674858  12 H  s         
+     6      0.644741   1 C  s                50     -0.611053  11 H  s         
+    32     -0.568550   6 C  py               42      0.549903  10 C  px        
+    35     -0.546352   7 H  s                49      0.534981  11 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.057410D+00
+              MO Center= -1.9D-01, -2.7D-01, -4.7D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -0.933535   8 H  s                20      0.906260   3 H  s         
+    32      0.827230   6 C  py               31      0.818681   6 C  px        
+    35      0.781893   7 H  s                50     -0.622651  11 H  s         
+    33     -0.612141   6 C  pz               19     -0.584392   3 H  s         
+     9      0.562261   1 C  pz               18      0.512258   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.064607D+00
+              MO Center=  1.0D-01, -4.3D-01,  2.1D-01, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.289311   6 C  py               37     -1.072789   8 H  s         
+    35      1.002012   7 H  s                31      0.885226   6 C  px        
+    22      0.812289   4 H  s                46     -0.777411  10 C  px        
+     8     -0.653531   1 C  py               28     -0.616823   6 C  py        
+    19      0.486268   3 H  s                20     -0.457470   3 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.088743D+00
+              MO Center= -6.5D-02,  1.8D-01,  8.8D-03, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51      0.787155  12 H  s                52     -0.748731  12 H  s         
+    23     -0.712921   5 H  s                24      0.623109   5 H  s         
+    22     -0.505003   4 H  s                49     -0.439954  11 H  s         
+    21      0.426890   4 H  s                16      0.421712   2 C  px        
+    17      0.422931   2 C  py               50      0.406090  11 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.107480D+00
+              MO Center= -4.8D-01,  7.5D-01, -6.5D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.154662   9 H  s                50     -0.973858  11 H  s         
+    22      0.786584   4 H  s                20     -0.723404   3 H  s         
+    38     -0.719617   9 H  s                47      0.616536  10 C  py        
+    49      0.585036  11 H  s                48      0.571889  10 C  pz        
+    44     -0.492817  10 C  pz               21     -0.487270   4 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.123348D+00
+              MO Center= -4.0D-02, -3.6D-01,  1.4D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.039710   5 H  s                23     -0.833299   5 H  s         
+    52      0.755738  12 H  s                51     -0.693395  12 H  s         
+    35     -0.605713   7 H  s                30      0.591354   6 C  s         
+    16     -0.429357   2 C  px               37     -0.424540   8 H  s         
+    31      0.393671   6 C  px               45     -0.390984  10 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.171984D+00
+              MO Center=  1.6D-01,  2.2D-01, -1.6D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.817041   2 C  px               17     -1.166636   2 C  py        
+    30     -1.095316   6 C  s                31      1.038324   6 C  px        
+    18      0.987847   2 C  pz               47     -0.947894  10 C  py        
+     6      0.811443   1 C  s                32     -0.662199   6 C  py        
+    35     -0.643929   7 H  s                37     -0.616102   8 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.178207D+00
+              MO Center= -5.0D-01, -3.5D-01,  2.1D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.894582   2 C  px               30     -1.112036   6 C  s         
+    31      1.060324   6 C  px                8      0.915709   1 C  py        
+    45      0.843341  10 C  s                18      0.790874   2 C  pz        
+    17     -0.780720   2 C  py               24      0.695434   5 H  s         
+     7      0.610334   1 C  px               35     -0.610280   7 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.435559D+00
+              MO Center=  4.9D-01, -3.2D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.356888   6 C  s                26     -1.267156   6 C  s         
+    11     -0.920138   2 C  s                15      0.913588   2 C  s         
+    16     -0.784041   2 C  px               35     -0.657748   7 H  s         
+    37     -0.592288   8 H  s                 2     -0.536022   1 C  s         
+    41     -0.535602  10 C  s                 6      0.503979   1 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.528281D+00
+              MO Center=  6.4D-01, -4.4D-01,  3.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.211316   2 C  py               16      2.335061   2 C  px        
+    32     -2.265724   6 C  py               45     -1.698637  10 C  s         
+    31     -1.523162   6 C  px               18     -1.392437   2 C  pz        
+     6      1.322807   1 C  s                33      1.028680   6 C  pz        
+     7      0.890392   1 C  px               35     -0.822538   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.761858D+00
+              MO Center=  4.1D-01, -2.6D-01,  1.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.716173   6 C  s                 6     -2.243934   1 C  s         
+    16     -1.848477   2 C  px               45     -1.839064  10 C  s         
+    15     -1.724079   2 C  s                26     -1.285877   6 C  s         
+     2      0.996220   1 C  s                41      0.963944  10 C  s         
+    31     -0.878212   6 C  px               11      0.701970   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.906255D+00
+              MO Center=  1.0D-01, -5.2D-02,  4.6D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.186594   2 C  s                45     -2.930354  10 C  s         
+     6     -2.478911   1 C  s                30     -2.415837   6 C  s         
+    11     -1.643702   2 C  s                41      1.015400  10 C  s         
+     2      0.840049   1 C  s                31      0.700347   6 C  px        
+     7     -0.568682   1 C  px               47      0.562944  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.057629D+00
+              MO Center= -5.5D-01,  1.2D-01, -2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.332445   1 C  s                45     -4.212064  10 C  s         
+    17      2.337247   2 C  py               16      1.663737   2 C  px        
+     2     -1.529083   1 C  s                41      1.482401  10 C  s         
+    18     -0.959745   2 C  pz               32     -0.825204   6 C  py        
+    47      0.828598  10 C  py                7      0.770634   1 C  px        
 
 
  center of mass
  --------------
- x =  -0.01469369 y =   0.10648700 z =   0.04212536
+ x =   0.15803985 y =  -0.23335985 z =   0.10225402
 
  moments of inertia (a.u.)
  ------------------
-         196.185586638711         -11.477559496702           4.371397016966
-         -11.477559496702         214.505800057821          22.903316281119
-           4.371397016966          22.903316281119         378.833123113522
+         205.611440446337         -24.504891387312         -22.034581147818
+         -24.504891387312         244.990181334174          73.443564912930
+         -22.034581147818          73.443564912930         336.049670273811
 
      Multipole analysis of the density
      ---------------------------------
@@ -56319,19 +92304,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.276202      0.399476      0.399476     -1.075155
-     1   0 1 0     -0.250816     -1.515514     -1.515514      2.780213
-     1   0 0 1     -0.027113     -0.580276     -0.580276      1.133438
+     1   1 0 0     -0.188014     -2.057979     -2.057979      3.927944
+     1   0 1 0      0.055420      3.540487      3.540487     -7.025553
+     1   0 0 1     -0.098559     -1.370819     -1.370819      2.643080
 
-     2   2 0 0    -19.558676    -74.035563    -74.035563    128.512450
-     2   1 1 0      0.925638     -3.959397     -3.959397      8.844433
-     2   1 0 1      0.048418      1.492598      1.492598     -2.936778
-     2   0 2 0    -20.935708    -67.969108    -67.969108    115.002508
-     2   0 1 1     -0.400607      6.881906      6.881906    -14.164420
-     2   0 0 2    -20.555805    -17.623471    -17.623471     14.691138
+     2   2 0 0    -18.993167    -70.620872    -70.620872    122.248577
+     2   1 1 0      0.443095     -7.608899     -7.608899     15.660893
+     2   1 0 1      0.103712     -6.705348     -6.705348     13.514409
+     2   0 2 0    -19.408339    -59.295118    -59.295118     99.181897
+     2   0 1 1     -0.586415     23.070773     23.070773    -46.727961
+     2   0 0 2    -20.357843    -30.171495    -30.171495     39.985147
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -56352,27 +92398,27 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.431283  -1.277685   0.264853    0.001550  -0.002166  -0.000620
-   2 C       0.031190   0.217671   0.078824    0.007921  -0.015563   0.000636
-   3 H      -2.970718  -1.960560  -1.611444    0.001338   0.001184  -0.000324
-   4 H      -3.942788  -0.068725   0.964551    0.002276  -0.001445  -0.001233
-   5 H      -2.253917  -2.925652   1.499241   -0.002209  -0.001211  -0.001626
-   6 C       2.384741  -1.200121   0.174871   -0.003446   0.001840   0.020040
-   7 H       2.439253  -2.869455   1.390910    0.002432   0.006402   0.019017
-   8 H       4.074315  -0.046117   0.216476   -0.001718  -0.000197  -0.000286
-   9 H       0.956251  -0.133309  -2.341409   -0.023662   0.033492  -0.029743
-  10 C       0.058994   2.792294  -0.313720    0.003367  -0.009165  -0.016876
-  11 H      -1.539685   3.910272   0.207388    0.010933  -0.007254   0.011406
-  12 H       1.900283   3.680805  -0.421241    0.001219  -0.005917  -0.000392
+   1 C      -2.254474  -1.554341   0.354956   -0.012356  -0.004322   0.001043
+   2 C       0.305313  -0.283361   0.223832    0.001228   0.007515  -0.006674
+   3 H      -2.958438  -2.039074  -1.494705    0.001650   0.001833   0.014469
+   4 H      -3.622986  -0.321445   1.187110    0.012737  -0.012742  -0.009136
+   5 H      -2.174107  -3.249954   1.443227   -0.001382   0.016147  -0.011069
+   6 C       2.399231  -1.288085   1.145720   -0.006485  -0.002662  -0.004032
+   7 H       2.351043  -3.017546   2.168026   -0.002741   0.015426  -0.006994
+   8 H       4.210932  -0.350652   0.951951   -0.000873   0.000080  -0.000991
+   9 H      -0.112262   1.559441  -3.044892    0.011830  -0.005065   0.040131
+  10 C       0.373279   2.117525  -1.208997   -0.015387  -0.006459  -0.016193
+  11 H      -0.950922   3.450045  -0.443484    0.012730  -0.011143  -0.000801
+  12 H       2.244583   2.993201  -1.217220   -0.000952   0.001391   0.000249
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.11   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
-string: finished bead   5 energy=       -156.207553
+ string: finished bead   5 energy=       -156.365527
  string: running bead                     6
 
                                  NWChem DFT Module
@@ -56382,6 +92428,16 @@ string: finished bead   5 energy=       -156.207553
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -56398,9 +92454,9 @@ string: finished bead   5 energy=       -156.207553
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -56429,7 +92485,7 @@ string: finished bead   5 energy=       -156.207553
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -56441,314 +92497,576 @@ string: finished bead   5 energy=       -156.207553
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    392.3
-   Time prior to 1st pass:    392.3
+   Time after variat. SCF:     67.4
+   Time prior to 1st pass:     67.4
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 172452
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.950D+05 #integrals = 8.842D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =    919596
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.1940177691 -2.76D+02  5.55D-03  4.74D-02   393.1
- d= 0,ls=0.0,diis     2   -156.2070064785 -1.30D-02  1.72D-03  9.38D-04   393.4
- d= 0,ls=0.0,diis     3   -156.2065822264  4.24D-04  1.32D-03  4.29D-03   393.7
- d= 0,ls=0.0,diis     4   -156.2072343317 -6.52D-04  2.51D-04  1.04D-04   394.0
- d= 0,ls=0.0,diis     5   -156.2072512611 -1.69D-05  5.75D-05  8.56D-06   394.3
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2072524595 -1.20D-06  1.55D-05  5.33D-07   394.6
- d= 0,ls=0.0,diis     7   -156.2072525433 -8.38D-08  5.71D-06  1.38D-08   394.9
+ d= 0,ls=0.0,diis     1   -156.1576769223 -2.77D+02  2.85D-02  8.75D-01    67.4
+ d= 0,ls=0.0,diis     2   -156.3359939556 -1.78D-01  1.32D-02  2.17D-01    67.5
+ d= 0,ls=0.0,diis     3   -156.3498247910 -1.38D-02  5.55D-03  1.27D-01    67.5
+ d= 0,ls=0.0,diis     4   -156.3650588242 -1.52D-02  1.64D-03  1.23D-02    67.6
+ d= 0,ls=0.0,diis     5   -156.3665582467 -1.50D-03  3.66D-04  4.01D-04    67.6
+ d= 0,ls=0.0,diis     6   -156.3666159116 -5.77D-05  5.94D-05  4.32D-06    67.6
+ d= 0,ls=0.0,diis     7   -156.3666166819 -7.70D-07  1.07D-05  2.25D-07    67.7
+ d= 0,ls=0.0,diis     8   -156.3666167097 -2.78D-08  3.09D-06  4.76D-08    67.7
 
 
-         Total DFT energy =     -156.207252543281
-      One electron energy =     -446.123089676666
-           Coulomb energy =      194.243840598334
-    Exchange-Corr. energy =      -24.522745770922
- Nuclear repulsion energy =      120.194742305973
+         Total DFT energy =     -156.366616709689
+      One electron energy =     -447.902354062525
+           Coulomb energy =      195.264532563906
+    Exchange-Corr. energy =      -24.679110637119
+ Nuclear repulsion energy =      120.950315426050
 
- Numeric. integr. density =       31.999982847202
+ Numeric. integr. density =       31.999989434782
 
-     Total iterative time =      2.6s
+     Total iterative time =      0.3s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.008803D+01
-              MO Center=  1.3D+00, -6.2D-01,  2.0D-01, r^2= 2.9D-02
+ Vector    1  Occ=2.000000D+00  E=-1.012381D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.1D-01, r^2= 3.0D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985573   6 C  s         
+    10      0.985637   2 C  s                11      0.110301   2 C  s         
+    15     -0.097100   2 C  s                30      0.034451   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.373159D-01
-              MO Center=  6.0D-02,  9.4D-02, -7.8D-02, r^2= 1.5D+00
+ Vector    2  Occ=2.000000D+00  E=-1.010581D+01
+              MO Center= -1.2D+00, -8.2D-01,  1.8D-01, r^2= 5.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.457565   2 C  s                 6      0.190483   1 C  s         
-    10     -0.175689   2 C  s                11      0.166153   2 C  s         
-    45      0.164414  10 C  s         
+     1      0.984451   1 C  s                 2      0.112870   1 C  s         
+     6     -0.097069   1 C  s                40     -0.057271  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.021692D-01
-              MO Center= -8.1D-01, -3.7D-01,  7.0D-02, r^2= 2.3D+00
+ Vector    3  Occ=2.000000D+00  E=-1.010136D+01
+              MO Center=  1.9D-01,  1.1D+00, -6.4D-01, r^2= 5.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.564044   1 C  s                45     -0.193774  10 C  s         
-     1     -0.186360   1 C  s                 2      0.177168   1 C  s         
+    40      0.984142  10 C  s                41      0.112925  10 C  s         
+    45     -0.097796  10 C  s                 1      0.055943   1 C  s         
+    25     -0.029722   6 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.635996D-01
-              MO Center=  5.2D-01,  2.9D-01,  6.9D-02, r^2= 2.4D+00
+ Vector    4  Occ=2.000000D+00  E=-1.009501D+01
+              MO Center=  1.3D+00, -6.8D-01,  6.1D-01, r^2= 3.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.402024  10 C  s                30      0.398310   6 C  s         
-    13     -0.178359   2 C  py               26      0.158435   6 C  s         
-    25     -0.154761   6 C  s         
+    25      0.984808   6 C  s                26      0.106671   6 C  s         
+    30     -0.082476   6 C  s                40      0.028328  10 C  s         
+    15      0.026213   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.327701D-01
-              MO Center=  2.8D-01,  3.7D-01,  2.6D-02, r^2= 3.6D+00
+ Vector    5  Occ=2.000000D+00  E=-8.108050D-01
+              MO Center=  1.1D-01, -7.6D-02,  2.2D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.469737   2 C  s                45     -0.326176  10 C  s         
-    30     -0.298912   6 C  s                43     -0.173068  10 C  py        
-     6     -0.167179   1 C  s         
+    15      0.327175   2 C  s                45      0.259757  10 C  s         
+     6      0.229122   1 C  s                30      0.188345   6 C  s         
+    11      0.170188   2 C  s                10     -0.161556   2 C  s         
+    26      0.109544   6 C  s                40     -0.108261  10 C  s         
+    41      0.106875  10 C  s                25     -0.099120   6 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.747123D-01
-              MO Center= -1.8D-01,  7.4D-03, -4.8D-02, r^2= 3.0D+00
+ Vector    6  Occ=2.000000D+00  E=-6.980610D-01
+              MO Center= -5.5D-01, -2.3D-02, -1.5D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.184697   1 C  px               42     -0.155212  10 C  px        
+     6      0.489550   1 C  s                45     -0.433549  10 C  s         
+     1     -0.161320   1 C  s                 2      0.152492   1 C  s         
+    40      0.142027  10 C  s                41     -0.133632  10 C  s         
+    13     -0.108886   2 C  py               23      0.101731   5 H  s         
+    21      0.093974   4 H  s                19      0.092732   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.478442D-01
-              MO Center=  2.1D-02, -3.6D-02,  1.4D-01, r^2= 3.5D+00
+ Vector    7  Occ=2.000000D+00  E=-6.827781D-01
+              MO Center=  4.4D-01, -2.3D-01,  1.8D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.218311   1 C  py               27      0.203789   6 C  px        
-    30      0.189441   6 C  s                13      0.158390   2 C  py        
-     8      0.154280   1 C  py        
+    30      0.414618   6 C  s                45     -0.308361  10 C  s         
+     6     -0.255746   1 C  s                26      0.174974   6 C  s         
+    25     -0.166296   6 C  s                12      0.158714   2 C  px        
+    15      0.103555   2 C  s                40      0.100788  10 C  s         
+    34      0.099712   7 H  s                41     -0.096713  10 C  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.321496D-01
-              MO Center= -6.2D-01, -3.4D-01,  3.8D-02, r^2= 2.9D+00
+ Vector    8  Occ=2.000000D+00  E=-5.215602D-01
+              MO Center=  4.5D-01, -2.6D-01,  2.1D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.273948   1 C  pz                9      0.213224   1 C  pz        
-    28      0.165425   6 C  py               19     -0.160982   3 H  s         
+    15      0.467100   2 C  s                30     -0.281854   6 C  s         
+    45     -0.200417  10 C  s                27     -0.174841   6 C  px        
+     6     -0.168961   1 C  s                43     -0.146043  10 C  py        
+     3      0.144450   1 C  px               11      0.138963   2 C  s         
+    10     -0.134712   2 C  s                34     -0.125741   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.800271D-01
-              MO Center= -2.7D-01, -3.7D-01,  1.5D-01, r^2= 3.2D+00
+ Vector    9  Occ=2.000000D+00  E=-4.557246D-01
+              MO Center=  4.4D-01, -2.8D-01,  2.2D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.182171   6 C  px               23      0.176178   5 H  s         
-    24      0.175022   5 H  s                43     -0.170533  10 C  py        
-    28     -0.165595   6 C  py               13      0.163745   2 C  py        
-     5      0.162423   1 C  pz               12     -0.161683   2 C  px        
-     4     -0.152609   1 C  py        
+    28      0.230441   6 C  py                3     -0.173704   1 C  px        
+    34     -0.163478   7 H  s                12      0.156788   2 C  px        
+    42      0.150852  10 C  px               32      0.143353   6 C  py        
+    13      0.137788   2 C  py               35     -0.126548   7 H  s         
+    36      0.118103   8 H  s                29     -0.115890   6 C  pz        
 
- Vector   13  Occ=2.000000D+00  E=-3.741958D-01
-              MO Center=  1.9D-01,  2.0D-01,  1.3D-01, r^2= 4.0D+00
+ Vector   10  Occ=2.000000D+00  E=-4.469717D-01
+              MO Center=  1.8D-01, -1.5D-01,  7.6D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.235767  10 C  px               28     -0.208461   6 C  py        
-     4      0.188327   1 C  py               46      0.174429  10 C  px        
-    32     -0.152554   6 C  py                8      0.150837   1 C  py        
+    27      0.204056   6 C  px                4      0.177588   1 C  py        
+    43     -0.162915  10 C  py               42     -0.152766  10 C  px        
+    23     -0.151748   5 H  s                12     -0.150983   2 C  px        
+     5     -0.143654   1 C  pz               51     -0.142312  12 H  s         
+    30      0.134760   6 C  s                14     -0.127372   2 C  pz        
 
- Vector   14  Occ=2.000000D+00  E=-3.576128D-01
-              MO Center=  8.3D-03,  2.5D-01, -1.9D-04, r^2= 3.4D+00
+ Vector   11  Occ=2.000000D+00  E=-4.408127D-01
+              MO Center= -4.3D-01,  3.4D-01, -3.2D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.217958   1 C  px               12     -0.212192   2 C  px        
-    42      0.195993  10 C  px                7      0.172837   1 C  px        
-    27      0.164859   6 C  px               46      0.156833  10 C  px        
-    52      0.153990  12 H  s                37      0.150009   8 H  s         
+    44      0.241072  10 C  pz               48      0.169331  10 C  pz        
+    38     -0.161058   9 H  s                 4      0.158557   1 C  py        
+     5      0.153842   1 C  pz               49      0.146184  11 H  s         
+    39     -0.136599   9 H  s                21      0.127746   4 H  s         
+    50      0.126972  11 H  s                43      0.122310  10 C  py        
 
- Vector   15  Occ=2.000000D+00  E=-3.439282D-01
-              MO Center= -4.7D-02,  8.2D-02, -1.5D-01, r^2= 2.9D+00
+ Vector   12  Occ=2.000000D+00  E=-3.924084D-01
+              MO Center= -8.9D-01, -7.6D-03, -2.8D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.236001   2 C  py               43     -0.203380  10 C  py        
-    39     -0.195127   9 H  s                17      0.177628   2 C  py        
-    20      0.161361   3 H  s         
+     5      0.280269   1 C  pz                9      0.220296   1 C  pz        
+    44     -0.204333  10 C  pz               19     -0.189288   3 H  s         
+    20     -0.169740   3 H  s                21      0.166917   4 H  s         
+    48     -0.159893  10 C  pz               38      0.148494   9 H  s         
+    22      0.147052   4 H  s                49     -0.141198  11 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-1.620090D-01
-              MO Center=  6.3D-01,  3.2D-01, -1.7D-01, r^2= 2.7D+00
+ Vector   13  Occ=2.000000D+00  E=-3.727524D-01
+              MO Center= -2.9D-01, -5.3D-01,  2.4D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.429965  10 C  pz               33      0.415224   6 C  pz        
-    44     -0.315232  10 C  pz               29      0.307994   6 C  pz        
-    32      0.178702   6 C  py               18      0.161119   2 C  pz        
-    28      0.158543   6 C  py               39      0.154940   9 H  s         
+     4      0.216259   1 C  py               23     -0.202927   5 H  s         
+    27     -0.188031   6 C  px               24     -0.186140   5 H  s         
+     8      0.173519   1 C  py                3     -0.153761   1 C  px        
+    42      0.152750  10 C  px                5     -0.146501   1 C  pz        
+    36     -0.139066   8 H  s                37     -0.136688   8 H  s         
 
- Vector   17  Occ=0.000000D+00  E=-2.430662D-02
-              MO Center=  3.5D-01,  5.1D-01, -6.9D-01, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.614408D-01
+              MO Center=  2.5D-01,  4.6D-01, -2.2D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.805958   9 H  s                45     -0.504381  10 C  s         
-    48      0.458047  10 C  pz               33      0.318360   6 C  pz        
-    44      0.282711  10 C  pz               30     -0.279460   6 C  s         
-    38      0.246727   9 H  s                29      0.223181   6 C  pz        
-    50      0.200014  11 H  s         
+    42      0.268852  10 C  px               12     -0.231528   2 C  px        
+    46      0.225299  10 C  px               51      0.176892  12 H  s         
+     3      0.172871   1 C  px               52      0.172429  12 H  s         
+    27      0.158245   6 C  px               16     -0.146156   2 C  px        
+    28     -0.136686   6 C  py               50     -0.136112  11 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 3.373667D-02
-              MO Center=  1.7D-01, -1.4D-01, -3.8D-01, r^2= 2.7D+00
+ Vector   15  Occ=2.000000D+00  E=-3.357877D-01
+              MO Center=  3.4D-01, -2.3D-01,  1.6D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.809442   2 C  pz               39      0.778212   9 H  s         
-    20      0.503615   3 H  s                14      0.401558   2 C  pz        
-    15     -0.401006   2 C  s                33     -0.381570   6 C  pz        
-     6     -0.192086   1 C  s                 9      0.185099   1 C  pz        
-    29     -0.168036   6 C  pz               30      0.165092   6 C  s         
+    13      0.245236   2 C  py               43     -0.219950  10 C  py        
+     3     -0.189253   1 C  px               47     -0.168432  10 C  py        
+    17      0.164896   2 C  py               35      0.164556   7 H  s         
+    28     -0.157795   6 C  py               34      0.153423   7 H  s         
+    37     -0.152983   8 H  s                 4     -0.148706   1 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.284531D-01
-              MO Center= -4.1D-01, -9.7D-02,  2.7D-01, r^2= 6.0D+00
+ Vector   16  Occ=2.000000D+00  E=-2.411478D-01
+              MO Center=  6.0D-01, -3.6D-01,  2.9D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.448182   1 C  s                22     -0.873026   4 H  s         
-    24     -0.860939   5 H  s                52     -0.668930  12 H  s         
-    37     -0.642234   8 H  s                45      0.603949  10 C  s         
-    30      0.589997   6 C  s                47      0.496785  10 C  py        
-    20     -0.485975   3 H  s                50     -0.475736  11 H  s         
+    33      0.324282   6 C  pz               29      0.299146   6 C  pz        
+    18      0.275614   2 C  pz               14      0.271216   2 C  pz        
+    32      0.189930   6 C  py               28      0.177778   6 C  py        
+    17      0.142657   2 C  py               13      0.141287   2 C  py        
+    39      0.128991   9 H  s                20      0.123509   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.619400D-01
-              MO Center= -1.1D+00,  2.4D-02,  3.8D-01, r^2= 4.6D+00
+ Vector   17  Occ=0.000000D+00  E= 4.161474D-02
+              MO Center=  5.3D-01, -3.5D-01,  2.7D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.135646   4 H  s                24     -1.052713   5 H  s         
-    50      0.814864  11 H  s                 8     -0.793418   1 C  py        
-     7      0.669615   1 C  px               46      0.621711  10 C  px        
-    52     -0.579568  12 H  s                47     -0.314203  10 C  py        
-    35     -0.234891   7 H  s                 4     -0.215365   1 C  py        
+    33     -0.553367   6 C  pz               18      0.550550   2 C  pz        
+    32     -0.330912   6 C  py               14      0.328230   2 C  pz        
+    17      0.305541   2 C  py               20      0.304817   3 H  s         
+    29     -0.289717   6 C  pz               39      0.249865   9 H  s         
+    50     -0.239765  11 H  s                22     -0.237111   4 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.664244D-01
-              MO Center=  3.2D-01, -8.3D-03,  2.4D-01, r^2= 5.3D+00
+ Vector   18  Occ=0.000000D+00  E= 1.243052D-01
+              MO Center= -1.3D-01,  2.2D-02, -9.1D-02, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.919310   7 H  s                37     -0.843052   8 H  s         
-    50      0.733758  11 H  s                 8      0.653879   1 C  py        
-    32      0.621242   6 C  py               52     -0.615036  12 H  s         
-    46      0.561889  10 C  px               24      0.523117   5 H  s         
-    15     -0.482624   2 C  s                 6      0.447902   1 C  s         
+     6      1.303831   1 C  s                45      1.233791  10 C  s         
+    52     -0.735836  12 H  s                24     -0.707235   5 H  s         
+    30      0.674324   6 C  s                20     -0.644071   3 H  s         
+    22     -0.643520   4 H  s                39     -0.612833   9 H  s         
+    50     -0.604475  11 H  s                37     -0.584036   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.783382D-01
-              MO Center= -4.9D-01, -7.3D-02, -2.2D-01, r^2= 6.1D+00
+ Vector   19  Occ=0.000000D+00  E= 1.616990D-01
+              MO Center= -2.5D-02,  3.9D-01, -2.4D-01, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.778590   1 C  s                20     -1.187665   3 H  s         
-    45     -0.846749  10 C  s                52      0.668273  12 H  s         
-    30     -0.660855   6 C  s                50      0.641035  11 H  s         
-    37      0.631090   8 H  s                22     -0.590998   4 H  s         
-    15     -0.526573   2 C  s                24     -0.513526   5 H  s         
+    52     -0.945432  12 H  s                46      0.883304  10 C  px        
+    50      0.744197  11 H  s                22      0.677352   4 H  s         
+    20      0.665864   3 H  s                39      0.664583   9 H  s         
+    37     -0.629691   8 H  s                24     -0.561988   5 H  s         
+     7      0.526021   1 C  px               31      0.461027   6 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.032903D-01
-              MO Center= -4.3D-01,  4.6D-01, -1.1D-01, r^2= 5.8D+00
+ Vector   20  Occ=0.000000D+00  E= 1.727605D-01
+              MO Center=  4.0D-01, -8.0D-01,  5.3D-01, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.614783  10 C  s                20     -1.013685   3 H  s         
-     9     -0.913607   1 C  pz               52     -0.885659  12 H  s         
-    50     -0.880060  11 H  s                15     -0.740223   2 C  s         
-    22      0.596719   4 H  s                30     -0.572653   6 C  s         
-    24      0.531447   5 H  s                35      0.455992   7 H  s         
+    35      1.080341   7 H  s                24      0.884547   5 H  s         
+    37     -0.880813   8 H  s                 8      0.706862   1 C  py        
+    32      0.708771   6 C  py               22     -0.416997   4 H  s         
+    33     -0.381428   6 C  pz                9     -0.372398   1 C  pz        
+    52     -0.369820  12 H  s                31      0.350025   6 C  px        
 
- Vector   24  Occ=0.000000D+00  E= 2.071568D-01
-              MO Center=  3.3D-01, -5.9D-01,  2.0D-01, r^2= 5.8D+00
+ Vector   21  Occ=0.000000D+00  E= 1.922087D-01
+              MO Center= -6.1D-01,  3.3D-01, -2.9D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.698721   6 C  s                35     -1.006786   7 H  s         
-    37     -0.921416   8 H  s                20     -0.892782   3 H  s         
-     9     -0.841932   1 C  pz               24      0.687461   5 H  s         
-    45     -0.657185  10 C  s                22      0.498062   4 H  s         
-    52      0.452277  12 H  s                16     -0.356022   2 C  px        
+    45     -1.845859  10 C  s                 6      1.725913   1 C  s         
+    50      0.991697  11 H  s                20     -0.797476   3 H  s         
+    39      0.764685   9 H  s                24     -0.759948   5 H  s         
+    52      0.757963  12 H  s                22     -0.727149   4 H  s         
+    17      0.323707   2 C  py               47     -0.321569  10 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.458235D-01
-              MO Center= -4.1D-01, -1.6D-02,  1.5D-01, r^2= 3.9D+00
+ Vector   22  Occ=0.000000D+00  E= 1.988574D-01
+              MO Center=  7.2D-01, -3.9D-01,  1.6D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.745831   2 C  s                 6     -1.136052   1 C  s         
-     7     -1.013016   1 C  px               30     -0.886443   6 C  s         
-    45     -0.750016  10 C  s                47      0.666827  10 C  py        
-    16     -0.599891   2 C  px                8     -0.553266   1 C  py        
-    46      0.540314  10 C  px               31      0.536992   6 C  px        
+    30      1.612792   6 C  s                37     -1.004045   8 H  s         
+    35     -0.931988   7 H  s                 6     -0.793465   1 C  s         
+    45     -0.735176  10 C  s                52      0.665269  12 H  s         
+    20      0.618422   3 H  s                24      0.587122   5 H  s         
+    39      0.547128   9 H  s                50     -0.453657  11 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.489953D-01
-              MO Center=  4.0D-01,  2.0D-01,  2.9D-01, r^2= 6.2D+00
+ Vector   23  Occ=0.000000D+00  E= 2.038235D-01
+              MO Center= -6.3D-01, -6.2D-02,  2.6D-02, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.067715   7 H  s                52      0.958812  12 H  s         
-    37     -0.931591   8 H  s                50     -0.879546  11 H  s         
-    46     -0.868438  10 C  px               32      0.782034   6 C  py        
-    22      0.754910   4 H  s                24     -0.716680   5 H  s         
-     8     -0.665218   1 C  py               45     -0.450210  10 C  s         
+    22      1.146225   4 H  s                30      0.919645   6 C  s         
+     9     -0.870818   1 C  pz               39     -0.820286   9 H  s         
+    20     -0.815929   3 H  s                48     -0.705555  10 C  pz        
+    50      0.644526  11 H  s                 6     -0.634274   1 C  s         
+    35     -0.537161   7 H  s                37     -0.506095   8 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.540820D-01
-              MO Center=  2.7D-01,  3.5D-01,  2.2D-02, r^2= 4.5D+00
+ Vector   24  Occ=0.000000D+00  E= 2.174316D-01
+              MO Center= -7.6D-01,  4.5D-01, -6.4D-01, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.719650   2 C  py               16      1.637681   2 C  px        
-    47      1.534764  10 C  py               45     -1.433160  10 C  s         
-    32     -1.422434   6 C  py               15      1.393926   2 C  s         
-     7      1.122210   1 C  px               35     -0.946400   7 H  s         
-    37      0.937334   8 H  s                 6      0.932287   1 C  s         
+    39      1.274904   9 H  s                50     -1.074922  11 H  s         
+    20     -0.990819   3 H  s                48      0.973732  10 C  pz        
+    22      0.845878   4 H  s                 9     -0.743188   1 C  pz        
+    47      0.521481  10 C  py                8     -0.361500   1 C  py        
+    15     -0.259589   2 C  s                 7      0.253882   1 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 4.057751D-01
-              MO Center=  8.0D-01, -1.9D-01,  1.2D-01, r^2= 3.7D+00
+ Vector   25  Occ=0.000000D+00  E= 2.425644D-01
+              MO Center=  1.1D-01, -3.4D-01,  2.3D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.259752   6 C  s                31      2.190558   6 C  px        
-    16      2.135223   2 C  px               17     -1.876749   2 C  py        
-    15      1.281175   2 C  s                47     -1.052302  10 C  py        
-     8      0.835781   1 C  py               45      0.839926  10 C  s         
-    32     -0.828214   6 C  py               52      0.794460  12 H  s         
+    24      1.154682   5 H  s                52     -0.974522  12 H  s         
+    35     -0.876997   7 H  s                46      0.854679  10 C  px        
+    37      0.671412   8 H  s                 8      0.628763   1 C  py        
+     7     -0.582960   1 C  px               22     -0.579267   4 H  s         
+    50      0.556156  11 H  s                32     -0.516173   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.477429D-01
-              MO Center= -4.8D-01,  2.2D-02, -8.3D-03, r^2= 3.5D+00
+ Vector   26  Occ=0.000000D+00  E= 2.598640D-01
+              MO Center= -2.2D-01, -1.8D-02, -1.0D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.648047   1 C  py                4     -0.480681   1 C  py        
-    46     -0.451983  10 C  px               31      0.423793   6 C  px        
-    27     -0.399828   6 C  px               23      0.384388   5 H  s         
-    42      0.353132  10 C  px               47     -0.328930  10 C  py        
-    21     -0.318882   4 H  s                43      0.318815  10 C  py        
+    15      2.953501   2 C  s                45     -1.246454  10 C  s         
+    47      1.026966  10 C  py                6     -1.005394   1 C  s         
+     7     -0.943589   1 C  px               30     -0.789050   6 C  s         
+     8     -0.627460   1 C  py               16     -0.592119   2 C  px        
+    48     -0.399337  10 C  pz               35      0.385840   7 H  s         
+
+ Vector   27  Occ=0.000000D+00  E= 3.501039D-01
+              MO Center=  2.8D-01, -7.9D-02,  6.4D-02, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.872559   2 C  py               16      1.377146   2 C  px        
+     7      1.298394   1 C  px               45     -1.297483  10 C  s         
+    32     -1.234035   6 C  py               47      1.216003  10 C  py        
+    35     -1.129724   7 H  s                37      1.126032   8 H  s         
+     6      1.072369   1 C  s                18     -0.804258   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.398629D-01
+              MO Center=  1.1D+00, -5.7D-01,  5.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.959067   6 C  s                16     -2.601998   2 C  px        
+    31     -2.481711   6 C  px               15     -2.355489   2 C  s         
+    17      1.321646   2 C  py               18     -1.246845   2 C  pz        
+    32      1.141143   6 C  py               33     -1.090155   6 C  pz        
+     8     -0.865453   1 C  py               46      0.857295  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.448634D-01
+              MO Center= -4.5D-01,  5.2D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.603274   1 C  py               46     -0.582129  10 C  px        
+     4     -0.456120   1 C  py               42      0.443646  10 C  px        
+    23      0.385551   5 H  s                 9     -0.367812   1 C  pz        
+    47     -0.349830  10 C  py               51      0.345712  12 H  s         
+    15     -0.341689   2 C  s                27     -0.288316   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.884159D-01
+              MO Center= -2.0D-01, -3.5D-01,  1.1D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.980109   1 C  px                3     -0.637581   1 C  px        
+    32     -0.565876   6 C  py               16      0.494709   2 C  px        
+    46     -0.470426  10 C  px               48     -0.443219  10 C  pz        
+    31     -0.400239   6 C  px               34     -0.303699   7 H  s         
+    36      0.301259   8 H  s                47      0.302091  10 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 6.992266D-01
+              MO Center=  3.7D-01, -1.9D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.584861  10 C  py                9      0.578972   1 C  pz        
+    29     -0.575873   6 C  pz               33      0.548316   6 C  pz        
+    14     -0.444129   2 C  pz               48      0.444823  10 C  pz        
+     5     -0.279553   1 C  pz               43     -0.276003  10 C  py        
+    49     -0.274839  11 H  s                19      0.265353   3 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.206284D-01
+              MO Center=  4.2D-02,  2.1D-01, -1.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.889745   2 C  px               47     -0.803559  10 C  py        
+     7      0.697798   1 C  px                8      0.582720   1 C  py        
+    43      0.580996  10 C  py               15     -0.559295   2 C  s         
+    30     -0.540779   6 C  s                48      0.533358  10 C  pz        
+     3     -0.483916   1 C  px               44     -0.428293  10 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.498755D-01
+              MO Center= -3.3D-01,  1.2D-01, -1.5D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.915652  10 C  pz                9     -0.770782   1 C  pz        
+    47      0.610111  10 C  py                8     -0.556774   1 C  py        
+    44     -0.531710  10 C  pz                5      0.462524   1 C  pz        
+    38      0.351106   9 H  s                19     -0.344966   3 H  s         
+    21      0.335432   4 H  s                 4      0.290408   1 C  py        
+
+ Vector   34  Occ=0.000000D+00  E= 8.198093D-01
+              MO Center=  7.1D-01, -3.4D-01,  3.6D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.768628   6 C  pz               29     -0.673986   6 C  pz        
+    32      0.542672   6 C  py               17     -0.496730   2 C  py        
+    28     -0.477291   6 C  py               48     -0.395867  10 C  pz        
+    14      0.352967   2 C  pz               16      0.351656   2 C  px        
+    30     -0.323934   6 C  s                 9     -0.303056   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.516065D-01
+              MO Center=  9.9D-01, -4.3D-01,  4.7D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.018360   6 C  s                16     -0.641756   2 C  px        
+    34     -0.599728   7 H  s                46      0.518284  10 C  px        
+    36     -0.490441   8 H  s                27     -0.452230   6 C  px        
+     8     -0.444057   1 C  py               33      0.440103   6 C  pz        
+     9      0.419718   1 C  pz               13      0.362748   2 C  py        
+
+ Vector   36  Occ=0.000000D+00  E= 8.566166D-01
+              MO Center=  2.6D-01,  1.3D-02,  3.0D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.904832   2 C  px               17      0.859621   2 C  py        
+     7      0.753938   1 C  px               47      0.637284  10 C  py        
+    12     -0.585206   2 C  px               13     -0.486942   2 C  py        
+     8      0.474753   1 C  py               48     -0.469633  10 C  pz        
+    36     -0.440865   8 H  s                51     -0.407922  12 H  s         
+
+ Vector   37  Occ=0.000000D+00  E= 8.900194D-01
+              MO Center= -5.9D-02, -3.2D-01,  1.8D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.498722   2 C  pz               16      1.353248   2 C  px        
+    30     -1.203110   6 C  s                46     -0.944270  10 C  px        
+    45      0.927948  10 C  s                17     -0.909634   2 C  py        
+     9     -0.896970   1 C  pz                6      0.699152   1 C  s         
+     7     -0.619801   1 C  px               14     -0.551942   2 C  pz        
+
+ Vector   38  Occ=0.000000D+00  E= 9.265529D-01
+              MO Center= -1.2D-01, -1.1D-01, -4.0D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.090149   1 C  py               17     -1.082456   2 C  py        
+    48      1.031523  10 C  pz               16      1.009377   2 C  px        
+     9      0.934844   1 C  pz               18     -0.891421   2 C  pz        
+    47      0.701370  10 C  py               46     -0.667178  10 C  px        
+    30     -0.630881   6 C  s                22     -0.625297   4 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 1.000555D+00
+              MO Center= -2.9D-01, -3.1D-01,  5.1D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.221631   2 C  py                8     -1.011071   1 C  py        
+     9      0.882276   1 C  pz               46     -0.875341  10 C  px        
+    18     -0.810599   2 C  pz               24     -0.806693   5 H  s         
+    45     -0.786936  10 C  s                37      0.705927   8 H  s         
+    31     -0.638486   6 C  px               20      0.607233   3 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 1.006671D+00
+              MO Center= -1.3D-01,  3.8D-01, -2.6D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.314672   2 C  px               46     -1.249274  10 C  px        
+    30     -0.703834   6 C  s                52      0.694600  12 H  s         
+     6      0.673385   1 C  s                50     -0.606888  11 H  s         
+    35     -0.572481   7 H  s                42      0.574146  10 C  px        
+    32     -0.565388   6 C  py               49      0.524150  11 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.057817D+00
+              MO Center= -1.5D-01, -2.7D-01, -2.9D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -0.944211   8 H  s                20      0.896691   3 H  s         
+    32      0.852548   6 C  py               31      0.821410   6 C  px        
+    35      0.813424   7 H  s                50     -0.634812  11 H  s         
+    33     -0.623629   6 C  pz               19     -0.574721   3 H  s         
+     9      0.559928   1 C  pz               18      0.501884   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.064104D+00
+              MO Center=  7.8D-02, -4.0D-01,  2.0D-01, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.277871   6 C  py               37     -1.055702   8 H  s         
+    35      0.985030   7 H  s                31      0.872541   6 C  px        
+    22      0.812926   4 H  s                46     -0.758786  10 C  px        
+     8     -0.648150   1 C  py               28     -0.609881   6 C  py        
+    19      0.478891   3 H  s                20     -0.440807   3 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.088853D+00
+              MO Center= -4.7D-02,  2.0D-01,  3.1D-03, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51      0.791686  12 H  s                52     -0.764330  12 H  s         
+    23     -0.709457   5 H  s                24      0.620504   5 H  s         
+    22     -0.507093   4 H  s                17      0.441120   2 C  py        
+    49     -0.437968  11 H  s                21      0.425139   4 H  s         
+    50      0.413881  11 H  s                16      0.391418   2 C  px        
+
+ Vector   44  Occ=0.000000D+00  E= 1.106018D+00
+              MO Center= -5.4D-01,  7.4D-01, -6.6D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.156157   9 H  s                50     -0.994225  11 H  s         
+    22      0.785939   4 H  s                20     -0.757085   3 H  s         
+    38     -0.723301   9 H  s                47      0.597483  10 C  py        
+    49      0.594153  11 H  s                48      0.586275  10 C  pz        
+    44     -0.506610  10 C  pz                9     -0.498741   1 C  pz        
+
+ Vector   45  Occ=0.000000D+00  E= 1.121990D+00
+              MO Center=  1.9D-03, -3.4D-01,  1.4D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.024570   5 H  s                23     -0.832484   5 H  s         
+    52      0.806715  12 H  s                51     -0.712455  12 H  s         
+    35     -0.599993   7 H  s                30      0.568637   6 C  s         
+    37     -0.448931   8 H  s                31      0.420475   6 C  px        
+    16     -0.400539   2 C  px               45     -0.397420  10 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.173902D+00
+              MO Center= -2.7D-02,  3.0D-01, -2.9D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.541103   2 C  px               17     -1.016039   2 C  py        
+    30     -0.939023   6 C  s                47     -0.928738  10 C  py        
+    18      0.868981   2 C  pz               31      0.853883   6 C  px        
+     6      0.817825   1 C  s                39      0.648984   9 H  s         
+    38     -0.645022   9 H  s                52      0.608418  12 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.176977D+00
+              MO Center= -3.5D-01, -4.4D-01,  1.4D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.139320   2 C  px               30     -1.249536   6 C  s         
+    31      1.202547   6 C  px               17     -0.936084   2 C  py        
+    18      0.937853   2 C  pz                8      0.898081   1 C  py        
+    45      0.856306  10 C  s                35     -0.713719   7 H  s         
+    24      0.636260   5 H  s                 7      0.596179   1 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.434599D+00
+              MO Center=  4.9D-01, -3.1D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.349044   6 C  s                26     -1.263974   6 C  s         
+    11     -0.919795   2 C  s                15      0.914216   2 C  s         
+    16     -0.778683   2 C  px               35     -0.656507   7 H  s         
+    37     -0.589490   8 H  s                41     -0.539816  10 C  s         
+     2     -0.534762   1 C  s                 6      0.509393   1 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.528790D+00
+              MO Center=  6.4D-01, -4.3D-01,  3.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.214518   2 C  py               16      2.321683   2 C  px        
+    32     -2.256037   6 C  py               45     -1.666579  10 C  s         
+    31     -1.528635   6 C  px               18     -1.398306   2 C  pz        
+     6      1.328977   1 C  s                33      1.019826   6 C  pz        
+     7      0.896075   1 C  px               35     -0.813180   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.760240D+00
+              MO Center=  4.1D-01, -2.6D-01,  1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.740312   6 C  s                 6     -2.198216   1 C  s         
+    45     -1.855440  10 C  s                16     -1.829715   2 C  px        
+    15     -1.755260   2 C  s                26     -1.292056   6 C  s         
+     2      0.986690   1 C  s                41      0.959853  10 C  s         
+    31     -0.899820   6 C  px               11      0.710420   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.908396D+00
+              MO Center=  8.3D-02, -7.0D-02,  4.3D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.159672   2 C  s                45     -2.884088  10 C  s         
+     6     -2.565984   1 C  s                30     -2.375505   6 C  s         
+    11     -1.639467   2 C  s                41      0.999674  10 C  s         
+     2      0.872736   1 C  s                31      0.690051   6 C  px        
+     7     -0.582334   1 C  px               47      0.545708  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.056199D+00
+              MO Center= -5.4D-01,  1.3D-01, -2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.292355   1 C  s                45     -4.256109  10 C  s         
+    17      2.348869   2 C  py               16      1.651703   2 C  px        
+     2     -1.517554   1 C  s                41      1.492395  10 C  s         
+    18     -0.983344   2 C  pz               32     -0.840734   6 C  py        
+    47      0.824611  10 C  py                7      0.761462   1 C  px        
 
 
  center of mass
  --------------
- x =  -0.00456773 y =   0.08912305 z =   0.04362890
+ x =   0.15721308 y =  -0.23282129 z =   0.09689594
 
  moments of inertia (a.u.)
  ------------------
-         197.218229951146         -13.164067058411          -1.988481587079
-         -13.164067058411         217.474858742907          33.954872243756
-          -1.988481587079          33.954872243756         374.940921441434
+         206.669433375231         -24.479308632002         -22.243710385098
+         -24.479308632002         245.407474226994          74.136126645924
+         -22.243710385098          74.136126645924         336.212335137631
 
      Multipole analysis of the density
      ---------------------------------
@@ -56757,19 +93075,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.348146      0.302162      0.302162     -0.952469
-     1   0 1 0     -0.130056     -1.348819     -1.348819      2.567581
-     1   0 0 1     -0.049656     -0.586690     -0.586690      1.123724
+     1   1 0 0     -0.188488     -2.039547     -2.039547      3.890606
+     1   0 1 0      0.059221      3.523910      3.523910     -6.988600
+     1   0 0 1     -0.096395     -1.291438     -1.291438      2.486482
 
-     2   2 0 0    -19.632859    -73.707853    -73.707853    127.782847
-     2   1 1 0      0.880361     -4.514124     -4.514124      9.908610
-     2   1 0 1     -0.428345     -0.529564     -0.529564      0.630783
-     2   0 2 0    -20.568599    -67.026338    -67.026338    113.484078
-     2   0 1 1      0.360906     10.397362     10.397362    -20.433819
-     2   0 0 2    -20.827975    -18.874434    -18.874434     16.920893
+     2   2 0 0    -18.987876    -70.545290    -70.545290    122.102704
+     2   1 1 0      0.429871     -7.601290     -7.601290     15.632451
+     2   1 0 1      0.124059     -6.758300     -6.758300     13.640658
+     2   0 2 0    -19.401546    -59.434716    -59.434716     99.467886
+     2   0 1 1     -0.625265     23.273257     23.273257    -47.171780
+     2   0 0 2    -20.343061    -30.363723    -30.363723     40.384385
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -56790,27 +93169,27 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.431133  -1.277933   0.264985   -0.000969   0.002132  -0.001324
-   2 C       0.107512   0.086947   0.098505   -0.009291   0.013844  -0.004127
-   3 H      -3.012598  -1.890936  -1.622814    0.001756   0.000514  -0.000219
-   4 H      -3.925199  -0.060591   1.011171   -0.001898  -0.001746  -0.001544
-   5 H      -2.261977  -2.947849   1.456090    0.000051   0.002265  -0.001864
-   6 C       2.373467  -1.169284   0.376887   -0.003694   0.002752  -0.018725
-   7 H       2.445971  -2.907181   1.402599   -0.002304   0.015515   0.007436
-   8 H       4.070922  -0.035290   0.222786   -0.004391   0.003622  -0.002101
-   9 H       0.636307   0.410891  -2.437884    0.020844  -0.042387  -0.016559
-  10 C       0.068387   2.764902  -0.519746   -0.003058   0.001122   0.019775
-  11 H      -1.509021   3.884404   0.204137    0.003909   0.003855   0.019283
-  12 H       1.893731   3.686338  -0.436152   -0.000954  -0.001489  -0.000030
+   1 C      -2.252403  -1.557648   0.354685   -0.012319  -0.004412   0.001398
+   2 C       0.307372  -0.286706   0.209019    0.001354   0.007223  -0.005733
+   3 H      -2.970431  -2.026708  -1.492805    0.002068   0.001895   0.014578
+   4 H      -3.612220  -0.328556   1.207736    0.012544  -0.012650  -0.009168
+   5 H      -2.167330  -3.261515   1.431156   -0.001638   0.015896  -0.010745
+   6 C       2.397829  -1.285343   1.149459   -0.006319  -0.002700  -0.003106
+   7 H       2.348627  -3.017539   2.170406   -0.002388   0.014600  -0.006960
+   8 H       4.212575  -0.351994   0.962362   -0.000711  -0.000101  -0.000763
+   9 H      -0.156202   1.615410  -3.062136    0.011477  -0.003268   0.039019
+  10 C       0.369088   2.120251  -1.221600   -0.015652  -0.005881  -0.016353
+  11 H      -0.940870   3.453434  -0.435615    0.012433  -0.011774  -0.002481
+  12 H       2.245146   2.985543  -1.244001   -0.000850   0.001171   0.000314
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.11   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
-string: finished bead   6 energy=       -156.207253
+ string: finished bead   6 energy=       -156.366617
  string: running bead                     7
 
                                  NWChem DFT Module
@@ -56820,6 +93199,16 @@ string: finished bead   6 energy=       -156.207253
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -56836,9 +93225,9 @@ string: finished bead   6 energy=       -156.207253
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -56867,7 +93256,7 @@ string: finished bead   6 energy=       -156.207253
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -56879,316 +93268,575 @@ string: finished bead   6 energy=       -156.207253
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    395.6
-   Time prior to 1st pass:    395.6
+   Time after variat. SCF:     68.0
+   Time prior to 1st pass:     68.0
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 172304
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.950D+05 #integrals = 8.871D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =    918816
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2586738309 -2.77D+02  5.83D-03  6.31D-02   396.2
- d= 0,ls=0.0,diis     2   -156.2757574991 -1.71D-02  1.38D-03  1.11D-03   396.5
- d= 0,ls=0.0,diis     3   -156.2758139003 -5.64D-05  7.35D-04  1.75D-03   396.9
- d= 0,ls=0.0,diis     4   -156.2760464331 -2.33D-04  1.55D-04  6.56D-05   397.2
- d= 0,ls=0.0,diis     5   -156.2760561606 -9.73D-06  3.70D-05  2.70D-06   397.5
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2760565582 -3.98D-07  1.31D-05  3.71D-07   397.8
- d= 0,ls=0.0,diis     7   -156.2760566093 -5.11D-08  4.91D-06  1.27D-08   398.1
+ d= 0,ls=0.0,diis     1   -156.2881290965 -2.77D+02  1.56D-02  4.14D-01    68.0
+ d= 0,ls=0.0,diis     2   -156.3620240836 -7.39D-02  5.96D-03  4.63D-02    68.1
+ d= 0,ls=0.0,diis     3   -156.3640216783 -2.00D-03  2.80D-03  3.40D-02    68.1
+ d= 0,ls=0.0,diis     4   -156.3681973611 -4.18D-03  6.77D-04  1.77D-03    68.1
+ d= 0,ls=0.0,diis     5   -156.3684058011 -2.08D-04  1.97D-04  1.50D-04    68.2
+ d= 0,ls=0.0,diis     6   -156.3684265873 -2.08D-05  3.32D-05  1.38D-06    68.2
+ d= 0,ls=0.0,diis     7   -156.3684268238 -2.37D-07  7.25D-06  1.59D-07    68.2
 
 
-         Total DFT energy =     -156.276056609278
-      One electron energy =     -447.302629200843
-           Coulomb energy =      194.873105171591
-    Exchange-Corr. energy =      -24.554543626379
- Nuclear repulsion energy =      120.708011046354
+         Total DFT energy =     -156.368426823827
+      One electron energy =     -447.432209421485
+           Coulomb energy =      195.022979596572
+    Exchange-Corr. energy =      -24.668191459729
+ Nuclear repulsion energy =      120.708994460815
 
- Numeric. integr. density =       32.000030362191
+ Numeric. integr. density =       31.999998992533
 
-     Total iterative time =      2.5s
+     Total iterative time =      0.3s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.008675D+01
-              MO Center=  1.2D+00, -5.9D-01,  2.6D-01, r^2= 2.9D-02
+ Vector    1  Occ=2.000000D+00  E=-1.012470D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.0D-01, r^2= 3.0D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985480   6 C  s         
+    10      0.985631   2 C  s                11      0.110238   2 C  s         
+    15     -0.096751   2 C  s                30      0.034266   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.282717D-01
-              MO Center=  5.6D-02,  1.3D-01, -3.8D-02, r^2= 1.6D+00
+ Vector    2  Occ=2.000000D+00  E=-1.010651D+01
+              MO Center= -1.2D+00, -8.2D-01,  1.8D-01, r^2= 5.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.391715   2 C  s                45      0.230974  10 C  s         
-     6      0.188745   1 C  s                10     -0.168468   2 C  s         
-    11      0.165157   2 C  s                30      0.154463   6 C  s         
+     1      0.983910   1 C  s                 2      0.112777   1 C  s         
+     6     -0.096787   1 C  s                40     -0.066041  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.982254D-01
-              MO Center= -8.1D-01, -2.9D-01,  6.0D-02, r^2= 2.4D+00
+ Vector    3  Occ=2.000000D+00  E=-1.010268D+01
+              MO Center=  1.9D-01,  1.1D+00, -6.5D-01, r^2= 6.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.564158   1 C  s                45     -0.266470  10 C  s         
-     1     -0.184769   1 C  s                 2      0.174917   1 C  s         
+    40      0.983635  10 C  s                41      0.112751  10 C  s         
+    45     -0.097225  10 C  s                 1      0.064733   1 C  s         
+    25     -0.028157   6 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.705755D-01
-              MO Center=  5.6D-01,  1.8D-01,  7.4D-02, r^2= 2.4D+00
+ Vector    4  Occ=2.000000D+00  E=-1.009599D+01
+              MO Center=  1.3D+00, -6.8D-01,  6.1D-01, r^2= 3.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.414250   6 C  s                45     -0.403883  10 C  s         
-    26      0.168400   6 C  s                25     -0.162774   6 C  s         
-    13     -0.154677   2 C  py        
+    25      0.984846   6 C  s                26      0.106633   6 C  s         
+    30     -0.082247   6 C  s                40      0.026603  10 C  s         
+    15      0.026064   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.228027D-01
-              MO Center=  2.4D-01,  3.4D-01,  3.9D-02, r^2= 3.6D+00
+ Vector    5  Occ=2.000000D+00  E=-8.094645D-01
+              MO Center=  1.0D-01, -8.5D-02,  2.7D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468264   2 C  s                45     -0.285159  10 C  s         
-    30     -0.268844   6 C  s                43     -0.197115  10 C  py        
-     6     -0.178950   1 C  s         
+    15      0.327779   2 C  s                45      0.256850  10 C  s         
+     6      0.231449   1 C  s                30      0.189916   6 C  s         
+    11      0.170435   2 C  s                10     -0.161557   2 C  s         
+    26      0.110211   6 C  s                40     -0.106982  10 C  s         
+    41      0.105729  10 C  s                25     -0.099746   6 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.703943D-01
-              MO Center= -1.2D-01,  2.0D-01, -7.9D-02, r^2= 3.1D+00
+ Vector    6  Occ=2.000000D+00  E=-6.971441D-01
+              MO Center= -5.3D-01,  8.4D-03, -1.7D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.163205   1 C  px        
+     6      0.483360   1 C  s                45     -0.440122  10 C  s         
+     1     -0.159249   1 C  s                 2      0.150548   1 C  s         
+    40      0.144237  10 C  s                41     -0.135842  10 C  s         
+    13     -0.109517   2 C  py               23      0.100260   5 H  s         
+    21      0.092347   4 H  s                19      0.091245   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.469499D-01
-              MO Center=  1.3D-01, -4.4D-02,  1.4D-01, r^2= 3.4D+00
+ Vector    7  Occ=2.000000D+00  E=-6.823243D-01
+              MO Center=  4.2D-01, -2.4D-01,  1.8D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.215372   1 C  py               27      0.202581   6 C  px        
-    30      0.190626   6 C  s                42     -0.183692  10 C  px        
-    12     -0.179413   2 C  px                8      0.150563   1 C  py        
+    30      0.414734   6 C  s                45     -0.303479  10 C  s         
+     6     -0.264926   1 C  s                26      0.174576   6 C  s         
+    25     -0.165841   6 C  s                12      0.159485   2 C  px        
+    15      0.102216   2 C  s                34      0.098875   7 H  s         
+    40      0.099177  10 C  s                41     -0.095205  10 C  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.289016D-01
-              MO Center= -3.0D-01, -3.2D-01,  7.3D-02, r^2= 3.1D+00
+ Vector    8  Occ=2.000000D+00  E=-5.217416D-01
+              MO Center=  4.6D-01, -2.7D-01,  2.1D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.215802   6 C  py                5      0.204872   1 C  pz        
-     9      0.160622   1 C  pz               21      0.158616   4 H  s         
+    15      0.466216   2 C  s                30     -0.282821   6 C  s         
+    45     -0.197284  10 C  s                27     -0.174645   6 C  px        
+     6     -0.170529   1 C  s                43     -0.145239  10 C  py        
+     3      0.142936   1 C  px               11      0.139105   2 C  s         
+    10     -0.134756   2 C  s                34     -0.126463   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.896317D-01
-              MO Center= -5.5D-01, -2.6D-01, -9.3D-02, r^2= 3.3D+00
+ Vector    9  Occ=2.000000D+00  E=-4.554123D-01
+              MO Center=  4.4D-01, -2.7D-01,  2.1D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.274122   1 C  pz                9      0.221310   1 C  pz        
-    19     -0.185340   3 H  s                20     -0.173520   3 H  s         
+    28      0.227695   6 C  py                3     -0.175198   1 C  px        
+    34     -0.160164   7 H  s                12      0.150976   2 C  px        
+    42      0.147769  10 C  px               13      0.142834   2 C  py        
+    32      0.142566   6 C  py               35     -0.124529   7 H  s         
+    36      0.121729   8 H  s                29     -0.111984   6 C  pz        
 
- Vector   13  Occ=2.000000D+00  E=-3.733192D-01
-              MO Center= -1.4D-01, -2.1D-01,  2.2D-01, r^2= 3.9D+00
+ Vector   10  Occ=2.000000D+00  E=-4.464293D-01
+              MO Center=  1.7D-01, -1.7D-01,  9.3D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.210954   1 C  py               27     -0.187109   6 C  px        
-     3     -0.174905   1 C  px               21      0.174458   4 H  s         
-     8      0.172263   1 C  py               22      0.169044   4 H  s         
-    36     -0.164703   8 H  s                42      0.160889  10 C  px        
-    37     -0.159303   8 H  s         
+    27      0.203573   6 C  px                4      0.188284   1 C  py        
+    42     -0.161900  10 C  px               12     -0.160031   2 C  px        
+    23     -0.154133   5 H  s                43     -0.149729  10 C  py        
+    51     -0.143590  12 H  s                 8      0.133997   1 C  py        
+    30      0.134038   6 C  s                 5     -0.133312   1 C  pz        
 
- Vector   14  Occ=2.000000D+00  E=-3.525851D-01
-              MO Center= -5.1D-02,  4.2D-01, -1.1D-02, r^2= 3.2D+00
+ Vector   11  Occ=2.000000D+00  E=-4.388296D-01
+              MO Center= -4.6D-01,  3.3D-01, -3.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.237689   2 C  px               42      0.228039  10 C  px        
-     3      0.216113   1 C  px               52      0.204253  12 H  s         
-    46      0.180697  10 C  px               51      0.180875  12 H  s         
-     7      0.169532   1 C  px                4      0.156755   1 C  py        
-    27      0.155136   6 C  px        
+    44      0.236464  10 C  pz                5      0.172293   1 C  pz        
+    48      0.167702  10 C  pz               38     -0.157625   9 H  s         
+    49      0.147513  11 H  s                 4      0.145105   1 C  py        
+    39     -0.135559   9 H  s                43      0.131341  10 C  py        
+    50      0.129142  11 H  s                21      0.127299   4 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.253526D-01
-              MO Center=  6.1D-02,  3.4D-01, -1.1D-01, r^2= 2.9D+00
+ Vector   12  Occ=2.000000D+00  E=-3.912314D-01
+              MO Center= -8.6D-01,  4.7D-02, -2.9D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.275706   2 C  py               17      0.207026   2 C  py        
-    44      0.204127  10 C  pz               43     -0.193352  10 C  py        
-    39     -0.181855   9 H  s                48      0.175587  10 C  pz        
-    29      0.158200   6 C  pz        
+     5      0.272436   1 C  pz                9      0.214554   1 C  pz        
+    44     -0.212522  10 C  pz               19     -0.183733   3 H  s         
+    21      0.167268   4 H  s                48     -0.166582  10 C  pz        
+    20     -0.164761   3 H  s                38      0.152174   9 H  s         
+    22      0.147971   4 H  s                49     -0.144982  11 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.065003D-01
-              MO Center=  6.0D-01,  8.0D-03, -6.8D-02, r^2= 2.4D+00
+ Vector   13  Occ=2.000000D+00  E=-3.722021D-01
+              MO Center= -2.7D-01, -5.1D-01,  2.2D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.359647   6 C  pz               29      0.311734   6 C  pz        
-    18      0.309324   2 C  pz               48     -0.259748  10 C  pz        
-    14      0.256894   2 C  pz               44     -0.227491  10 C  pz        
-    39      0.204876   9 H  s                32      0.165798   6 C  py        
-    28      0.151471   6 C  py        
+     4      0.215916   1 C  py               23     -0.202664   5 H  s         
+    24     -0.186685   5 H  s                27     -0.181193   6 C  px        
+     8      0.173119   1 C  py               42      0.161559  10 C  px        
+     3     -0.147859   1 C  px                5     -0.148087   1 C  pz        
+    36     -0.137589   8 H  s                37     -0.134663   8 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.355818D-02
-              MO Center=  3.6D-01, -2.6D-01, -8.6D-03, r^2= 2.7D+00
+ Vector   14  Occ=2.000000D+00  E=-3.625386D-01
+              MO Center=  2.4D-01,  4.2D-01, -2.1D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.688428   2 C  pz               33     -0.547027   6 C  pz        
-    20      0.455628   3 H  s                39      0.437489   9 H  s         
-    14      0.376833   2 C  pz               29     -0.266557   6 C  pz        
-    32     -0.213586   6 C  py               30      0.189801   6 C  s         
-     6     -0.186058   1 C  s                 9      0.174423   1 C  pz        
+    42      0.262303  10 C  px               12     -0.230009   2 C  px        
+    46      0.219782  10 C  px                3      0.172512   1 C  px        
+    51      0.170173  12 H  s                52      0.164519  12 H  s         
+    27      0.160892   6 C  px               16     -0.145304   2 C  px        
+    28     -0.139100   6 C  py               50     -0.134178  11 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 5.031059D-02
-              MO Center= -2.2D-02,  8.8D-01, -8.6D-01, r^2= 2.7D+00
+ Vector   15  Occ=2.000000D+00  E=-3.357836D-01
+              MO Center=  3.3D-01, -2.3D-01,  1.6D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.064548   9 H  s                45     -0.946853  10 C  s         
-    48      0.541239  10 C  pz               50      0.489427  11 H  s         
-     6     -0.314335   1 C  s                44      0.249820  10 C  pz        
-    22      0.245580   4 H  s                30     -0.231783   6 C  s         
-    20      0.223155   3 H  s                15     -0.220899   2 C  s         
+    13      0.240579   2 C  py               43     -0.220098  10 C  py        
+     3     -0.194730   1 C  px               47     -0.169238  10 C  py        
+    17      0.162061   2 C  py               35      0.161617   7 H  s         
+    28     -0.154773   6 C  py               37     -0.154374   8 H  s         
+     7     -0.150690   1 C  px               34      0.150781   7 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.337226D-01
-              MO Center= -2.6D-02, -9.6D-02,  1.8D-01, r^2= 6.1D+00
+ Vector   16  Occ=2.000000D+00  E=-2.413107D-01
+              MO Center=  6.0D-01, -3.6D-01,  2.9D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.379797   1 C  s                24     -0.930337   5 H  s         
-    52     -0.842656  12 H  s                37     -0.716153   8 H  s         
-    22     -0.635203   4 H  s                30      0.630982   6 C  s         
-    31      0.497466   6 C  px               45      0.469396  10 C  s         
-    35     -0.456019   7 H  s                47      0.454277  10 C  py        
+    33      0.323620   6 C  pz               29      0.298695   6 C  pz        
+    18      0.272647   2 C  pz               14      0.269167   2 C  pz        
+    32      0.189973   6 C  py               28      0.177234   6 C  py        
+    17      0.146315   2 C  py               13      0.144959   2 C  py        
+    39      0.128049   9 H  s                20      0.123452   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.614048D-01
-              MO Center= -5.3D-01,  9.6D-01,  2.5D-02, r^2= 4.6D+00
+ Vector   17  Occ=0.000000D+00  E= 4.081448D-02
+              MO Center=  5.3D-01, -3.5D-01,  2.7D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.149885  11 H  s                22      0.911845   4 H  s         
-    46      0.869828  10 C  px               52     -0.782580  12 H  s         
-     7      0.651124   1 C  px               39     -0.526893   9 H  s         
-    48     -0.474452  10 C  pz               47     -0.330960  10 C  py        
-     8     -0.319724   1 C  py               35      0.320176   7 H  s         
+    33     -0.552067   6 C  pz               18      0.546012   2 C  pz        
+    32     -0.329658   6 C  py               14      0.326370   2 C  pz        
+    17      0.307624   2 C  py               20      0.293567   3 H  s         
+    29     -0.290281   6 C  pz               39      0.249786   9 H  s         
+    50     -0.246253  11 H  s                22     -0.243199   4 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.687068D-01
-              MO Center= -1.2D-01, -6.4D-01,  4.3D-01, r^2= 5.0D+00
+ Vector   18  Occ=0.000000D+00  E= 1.239904D-01
+              MO Center= -1.3D-01,  1.8D-02, -8.8D-02, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.004296   5 H  s                 8      0.940769   1 C  py        
-    35      0.891690   7 H  s                37     -0.823998   8 H  s         
-    22     -0.809243   4 H  s                32      0.678863   6 C  py        
-    47      0.306825  10 C  py               33     -0.302304   6 C  pz        
-     4      0.259141   1 C  py               45     -0.255450  10 C  s         
+     6      1.296066   1 C  s                45      1.233805  10 C  s         
+    52     -0.736968  12 H  s                24     -0.710549   5 H  s         
+    30      0.674372   6 C  s                20     -0.640336   3 H  s         
+    22     -0.637295   4 H  s                39     -0.608830   9 H  s         
+    50     -0.605278  11 H  s                37     -0.578501   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.792315D-01
-              MO Center= -7.1D-01,  1.0D-01, -1.8D-01, r^2= 5.8D+00
+ Vector   19  Occ=0.000000D+00  E= 1.617210D-01
+              MO Center= -6.4D-02,  3.5D-01, -2.4D-01, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.699207   1 C  s                20     -1.143828   3 H  s         
-    45     -0.922312  10 C  s                50      0.831845  11 H  s         
-    22     -0.722496   4 H  s                52      0.607385  12 H  s         
-    30     -0.531168   6 C  s                37      0.519311   8 H  s         
-    47     -0.459532  10 C  py               24     -0.449153   5 H  s         
+    52     -0.929528  12 H  s                46      0.876821  10 C  px        
+    50      0.736549  11 H  s                22      0.683606   4 H  s         
+    20      0.679833   3 H  s                39      0.664463   9 H  s         
+    37     -0.613302   8 H  s                24     -0.579969   5 H  s         
+     7      0.523007   1 C  px               31      0.455550   6 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.006999D-01
-              MO Center=  7.5D-01,  4.7D-01,  1.1D-01, r^2= 5.7D+00
+ Vector   20  Occ=0.000000D+00  E= 1.719320D-01
+              MO Center=  4.4D-01, -7.6D-01,  5.1D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -1.522980  10 C  s                30      1.410075   6 C  s         
-    52      1.014186  12 H  s                35     -0.932463   7 H  s         
-    37     -0.892236   8 H  s                50      0.761844  11 H  s         
-    15      0.536669   2 C  s                20      0.481774   3 H  s         
-    48     -0.442859  10 C  pz               17      0.419769   2 C  py        
+    35      1.070315   7 H  s                37     -0.893185   8 H  s         
+    24      0.844016   5 H  s                32      0.704422   6 C  py        
+     8      0.683742   1 C  py               22     -0.408005   4 H  s         
+    52     -0.388236  12 H  s                 6      0.369363   1 C  s         
+    33     -0.368843   6 C  pz                9     -0.363004   1 C  pz        
 
- Vector   24  Occ=0.000000D+00  E= 2.085368D-01
-              MO Center= -8.4D-01, -7.3D-01, -6.0D-02, r^2= 4.6D+00
+ Vector   21  Occ=0.000000D+00  E= 1.912216D-01
+              MO Center= -5.9D-01,  3.3D-01, -3.0D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.294424   3 H  s                 9      1.207187   1 C  pz        
-    30     -1.059482   6 C  s                24     -0.833417   5 H  s         
-    22     -0.808213   4 H  s                35      0.592194   7 H  s         
-    37      0.517393   8 H  s                15      0.447531   2 C  s         
-    18     -0.380466   2 C  pz               39     -0.365973   9 H  s         
+    45     -1.845588  10 C  s                 6      1.699559   1 C  s         
+    50      0.976436  11 H  s                20     -0.780671   3 H  s         
+    52      0.770558  12 H  s                24     -0.766497   5 H  s         
+    39      0.769592   9 H  s                22     -0.722919   4 H  s         
+    47     -0.323475  10 C  py               17      0.315514   2 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.400546D-01
-              MO Center=  1.4D-01, -1.5D-01,  3.2D-01, r^2= 6.0D+00
+ Vector   22  Occ=0.000000D+00  E= 1.987006D-01
+              MO Center=  8.7D-01, -4.7D-01,  2.7D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.070596   7 H  s                24     -0.928708   5 H  s         
-    52      0.814976  12 H  s                22      0.783834   4 H  s         
-    46     -0.782431  10 C  px               50     -0.731943  11 H  s         
-     8     -0.696469   1 C  py               37     -0.695320   8 H  s         
-    32      0.651750   6 C  py               45     -0.603516  10 C  s         
+    30      1.707931   6 C  s                37     -1.049818   8 H  s         
+    35     -0.985509   7 H  s                 6     -0.874038   1 C  s         
+    45     -0.720955  10 C  s                52      0.683522  12 H  s         
+    24      0.643918   5 H  s                20      0.531872   3 H  s         
+    39      0.430382   9 H  s                50     -0.375174  11 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.550640D-01
-              MO Center= -4.9D-01, -2.1D-02,  7.1D-02, r^2= 3.6D+00
+ Vector   23  Occ=0.000000D+00  E= 2.031751D-01
+              MO Center= -7.9D-01, -1.2D-02, -7.2D-02, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.856458   2 C  s                 6     -1.241719   1 C  s         
-     7     -1.073770   1 C  px               47      0.907155  10 C  py        
-    45     -0.828919  10 C  s                16     -0.742928   2 C  px        
-    30     -0.730860   6 C  s                 8     -0.589313   1 C  py        
-    31      0.433096   6 C  px               46      0.405072  10 C  px        
+    22      1.160486   4 H  s                 9     -0.910316   1 C  pz        
+    20     -0.890596   3 H  s                39     -0.857307   9 H  s         
+    48     -0.730564  10 C  pz               30      0.724681   6 C  s         
+    50      0.691296  11 H  s                 6     -0.524876   1 C  s         
+     8     -0.490802   1 C  py               35     -0.428550   7 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.453949D-01
-              MO Center=  3.2D-01,  2.1D-01,  3.0D-03, r^2= 4.6D+00
+ Vector   24  Occ=0.000000D+00  E= 2.157916D-01
+              MO Center= -7.6D-01,  4.8D-01, -6.3D-01, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.865829   2 C  py               45     -1.454348  10 C  s         
-    47      1.443505  10 C  py               32     -1.394633   6 C  py        
-    16      1.375456   2 C  px                7      1.160182   1 C  px        
-    37      1.156925   8 H  s                 6      1.041481   1 C  s         
-    35     -1.021706   7 H  s                15      0.805223   2 C  s         
+    39      1.260478   9 H  s                50     -1.080393  11 H  s         
+    20     -0.964329   3 H  s                48      0.967866  10 C  pz        
+    22      0.855672   4 H  s                 9     -0.724688   1 C  pz        
+    47      0.522903  10 C  py                8     -0.381740   1 C  py        
+     7      0.239503   1 C  px               44      0.228472  10 C  pz        
 
- Vector   28  Occ=0.000000D+00  E= 4.143802D-01
-              MO Center=  9.8D-01, -4.2D-01,  2.0D-01, r^2= 3.4D+00
+ Vector   25  Occ=0.000000D+00  E= 2.418353D-01
+              MO Center=  1.3D-01, -3.2D-01,  2.0D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.864250   6 C  s                16     -2.600048   2 C  px        
-    31     -2.444652   6 C  px               15     -2.155534   2 C  s         
-    17      1.514349   2 C  py               32      1.131918   6 C  py        
-     8     -0.867042   1 C  py               46      0.774814  10 C  px        
-    52     -0.657608  12 H  s                47      0.606873  10 C  py        
+    24      1.138506   5 H  s                52     -0.986670  12 H  s         
+    46      0.862146  10 C  px               35     -0.855322   7 H  s         
+    37      0.684279   8 H  s                 8      0.614570   1 C  py        
+     7     -0.585154   1 C  px               22     -0.560399   4 H  s         
+    50      0.536999  11 H  s                32     -0.514052   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.484551D-01
-              MO Center= -5.6D-01,  2.2D-01, -8.3D-02, r^2= 3.3D+00
+ Vector   26  Occ=0.000000D+00  E= 2.581312D-01
+              MO Center= -2.2D-01, -7.8D-03, -1.1D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.595557   1 C  py                4     -0.483152   1 C  py        
-    47     -0.466352  10 C  py               46     -0.450871  10 C  px        
-    42      0.409087  10 C  px               23      0.365695   5 H  s         
-    27     -0.341272   6 C  px               43      0.324881  10 C  py        
-    21     -0.306143   4 H  s                51      0.306357  12 H  s         
+    15      2.941682   2 C  s                45     -1.225795  10 C  s         
+     6     -1.014852   1 C  s                47      1.013678  10 C  py        
+     7     -0.930371   1 C  px               30     -0.777294   6 C  s         
+     8     -0.630919   1 C  py               16     -0.591137   2 C  px        
+    48     -0.425500  10 C  pz               35      0.369806   7 H  s         
+
+ Vector   27  Occ=0.000000D+00  E= 3.496940D-01
+              MO Center=  2.7D-01, -9.6D-02,  7.2D-02, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.871135   2 C  py               16      1.354156   2 C  px        
+     7      1.301295   1 C  px               45     -1.270038  10 C  s         
+    32     -1.218319   6 C  py               47      1.204170  10 C  py        
+    35     -1.128077   7 H  s                37      1.120710   8 H  s         
+     6      1.075474   1 C  s                18     -0.809359   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.397269D-01
+              MO Center=  1.1D+00, -5.7D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.943452   6 C  s                16     -2.592904   2 C  px        
+    31     -2.466241   6 C  px               15     -2.356801   2 C  s         
+    17      1.298887   2 C  py               18     -1.256250   2 C  pz        
+    32      1.138099   6 C  py               33     -1.115363   6 C  pz        
+     8     -0.860791   1 C  py               46      0.852504  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.451801D-01
+              MO Center= -4.4D-01,  5.6D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.601465   1 C  py               46     -0.591729  10 C  px        
+     4     -0.456505   1 C  py               42      0.447482  10 C  px        
+    23      0.383275   5 H  s                 9     -0.366499   1 C  pz        
+    51      0.348013  12 H  s                15     -0.330446   2 C  s         
+    47     -0.330956  10 C  py               27     -0.288002   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.890702D-01
+              MO Center= -1.6D-01, -3.1D-01,  9.2D-02, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.966833   1 C  px                3     -0.624465   1 C  px        
+    32     -0.577634   6 C  py               46     -0.459042  10 C  px        
+    16      0.453018   2 C  px               48     -0.451854  10 C  pz        
+    31     -0.407241   6 C  px               47      0.367581  10 C  py        
+    34     -0.308756   7 H  s                36      0.305961   8 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 6.989260D-01
+              MO Center=  3.6D-01, -2.0D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.569064   1 C  pz               29     -0.566947   6 C  pz        
+    33      0.536745   6 C  pz               47      0.536050  10 C  py        
+    48      0.462928  10 C  pz               14     -0.451190   2 C  pz        
+     5     -0.277917   1 C  pz                8      0.269730   1 C  py        
+    49     -0.270260  11 H  s                19      0.260673   3 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.187487D-01
+              MO Center=  1.1D-02,  1.8D-01, -1.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.897820   2 C  px               47     -0.813915  10 C  py        
+     7      0.718341   1 C  px               15     -0.588129   2 C  s         
+     8      0.579325   1 C  py               43      0.577940  10 C  py        
+    30     -0.540768   6 C  s                48      0.527787  10 C  pz        
+     3     -0.503609   1 C  px               44     -0.412612  10 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.521132D-01
+              MO Center= -3.5D-01,  1.0D-01, -1.5D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.907484  10 C  pz                9     -0.795708   1 C  pz        
+    47      0.591688  10 C  py                8     -0.553013   1 C  py        
+    44     -0.521971  10 C  pz                5      0.472950   1 C  pz        
+    19     -0.343257   3 H  s                38      0.344026   9 H  s         
+    21      0.337054   4 H  s                49     -0.298487  11 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.189550D-01
+              MO Center=  7.3D-01, -3.6D-01,  3.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.798669   6 C  pz               29     -0.697976   6 C  pz        
+    32      0.524953   6 C  py               28     -0.461206   6 C  py        
+    17     -0.435835   2 C  py               14      0.371530   2 C  pz        
+    48     -0.356904  10 C  pz               18     -0.296659   2 C  pz        
+    13      0.263951   2 C  py               16      0.264227   2 C  px        
+
+ Vector   35  Occ=0.000000D+00  E= 8.517651D-01
+              MO Center=  1.1D+00, -5.4D-01,  5.4D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.942517   6 C  s                34     -0.621573   7 H  s         
+    36     -0.553526   8 H  s                46      0.489006  10 C  px        
+    16     -0.471577   2 C  px               27     -0.471395   6 C  px        
+    31      0.441344   6 C  px               33      0.399406   6 C  pz        
+     8     -0.375556   1 C  py                9      0.350764   1 C  pz        
+
+ Vector   36  Occ=0.000000D+00  E= 8.548329D-01
+              MO Center=  1.4D-01,  4.1D-02, -2.0D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.909450   2 C  py               16      0.901857   2 C  px        
+     7      0.757955   1 C  px               47      0.704110  10 C  py        
+    12     -0.547201   2 C  px               13     -0.531770   2 C  py        
+     8      0.511761   1 C  py               48     -0.481698  10 C  pz        
+    51     -0.418307  12 H  s                36     -0.367918   8 H  s         
+
+ Vector   37  Occ=0.000000D+00  E= 8.924008D-01
+              MO Center= -7.2D-02, -2.4D-01,  1.2D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.528918   2 C  px               18      1.413257   2 C  pz        
+    30     -1.322046   6 C  s                46     -1.027102  10 C  px        
+    45      0.942407  10 C  s                17     -0.929508   2 C  py        
+     9     -0.873513   1 C  pz                6      0.746523   1 C  s         
+     7     -0.615552   1 C  px               52      0.549650  12 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.266537D-01
+              MO Center= -1.2D-01, -1.0D-01, -3.8D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.064302  10 C  pz                8      1.029512   1 C  py        
+     9      1.011915   1 C  pz               17     -1.009246   2 C  py        
+    18     -1.002937   2 C  pz               16      0.872025   2 C  px        
+    47      0.719776  10 C  py               22     -0.607828   4 H  s         
+    50     -0.593665  11 H  s                46     -0.590075  10 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 9.988228D-01
+              MO Center= -5.2D-01, -2.8D-01, -1.4D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.069434   2 C  py                8     -0.908190   1 C  py        
+    18     -0.813571   2 C  pz                9      0.770972   1 C  pz        
+    24     -0.706346   5 H  s                30      0.667423   6 C  s         
+    45     -0.660639  10 C  s                31     -0.638176   6 C  px        
+    20      0.611919   3 H  s                37      0.603739   8 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 1.003813D+00
+              MO Center=  1.0D-01,  3.4D-01, -1.9D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.442446  10 C  px               16     -1.244377   2 C  px        
+    52     -0.810891  12 H  s                 6     -0.785675   1 C  s         
+    35      0.675744   7 H  s                42     -0.667564  10 C  px        
+    17     -0.656574   2 C  py               32      0.627974   6 C  py        
+    50      0.612116  11 H  s                 7     -0.524382   1 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.056873D+00
+              MO Center= -3.0D-01, -2.1D-01, -8.4D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.907366   3 H  s                37     -0.841916   8 H  s         
+    32      0.741419   6 C  py               35      0.741218   7 H  s         
+    31      0.730174   6 C  px               50     -0.653764  11 H  s         
+    19     -0.600717   3 H  s                33     -0.599834   6 C  pz        
+     9      0.528698   1 C  pz               18      0.525374   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.062581D+00
+              MO Center=  2.6D-01, -3.9D-01,  2.6D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.336545   6 C  py               37     -1.124997   8 H  s         
+    35      1.048607   7 H  s                31      0.922561   6 C  px        
+    22      0.778869   4 H  s                46     -0.780886  10 C  px        
+     8     -0.651275   1 C  py               28     -0.639162   6 C  py        
+    39     -0.454565   9 H  s                27     -0.449685   6 C  px        
+
+ Vector   43  Occ=0.000000D+00  E= 1.088407D+00
+              MO Center= -5.9D-02,  1.8D-01,  6.9D-03, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51     -0.787416  12 H  s                52      0.744729  12 H  s         
+    23      0.716972   5 H  s                24     -0.616216   5 H  s         
+    22      0.492283   4 H  s                17     -0.459040   2 C  py        
+    49      0.436010  11 H  s                21     -0.421206   4 H  s         
+    50     -0.417528  11 H  s                32     -0.396514   6 C  py        
+
+ Vector   44  Occ=0.000000D+00  E= 1.101753D+00
+              MO Center= -6.1D-01,  6.7D-01, -6.7D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.148042   9 H  s                50     -0.993840  11 H  s         
+    20     -0.810429   3 H  s                22      0.788749   4 H  s         
+    38     -0.722169   9 H  s                48      0.597371  10 C  pz        
+    49      0.589482  11 H  s                47      0.552791  10 C  py        
+     9     -0.519571   1 C  pz               44     -0.511645  10 C  pz        
+
+ Vector   45  Occ=0.000000D+00  E= 1.119832D+00
+              MO Center=  7.3D-02, -3.0D-01,  1.4D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.998601   5 H  s                52      0.864500  12 H  s         
+    23     -0.818912   5 H  s                51     -0.735759  12 H  s         
+    35     -0.598544   7 H  s                30      0.535188   6 C  s         
+    37     -0.485009   8 H  s                31      0.461518   6 C  px        
+    45     -0.395218  10 C  s                 4     -0.353264   1 C  py        
+
+ Vector   46  Occ=0.000000D+00  E= 1.171392D+00
+              MO Center= -6.8D-01,  2.0D-01, -4.0D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.824188   5 H  s                 8      0.726720   1 C  py        
+    47      0.723512  10 C  py               52     -0.666141  12 H  s         
+    39     -0.643130   9 H  s                38      0.625521   9 H  s         
+     6     -0.594007   1 C  s                46      0.499570  10 C  px        
+    49      0.481523  11 H  s                19     -0.453869   3 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.175458D+00
+              MO Center=  2.7D-01, -3.4D-01,  2.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.655971   2 C  px               30     -1.573129   6 C  s         
+    31      1.462795   6 C  px               17     -1.333899   2 C  py        
+    18      1.286596   2 C  pz               35     -0.863862   7 H  s         
+    45      0.731593  10 C  s                37     -0.721573   8 H  s         
+    32     -0.706472   6 C  py               33      0.683310   6 C  pz        
+
+ Vector   48  Occ=0.000000D+00  E= 1.432785D+00
+              MO Center=  4.8D-01, -3.1D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.337570   6 C  s                26     -1.260299   6 C  s         
+    11     -0.920570   2 C  s                15      0.912544   2 C  s         
+    16     -0.776652   2 C  px               35     -0.650436   7 H  s         
+    37     -0.590028   8 H  s                41     -0.542795  10 C  s         
+     2     -0.535025   1 C  s                 6      0.512752   1 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.527911D+00
+              MO Center=  6.4D-01, -4.2D-01,  3.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.206815   2 C  py               16      2.296210   2 C  px        
+    32     -2.241979   6 C  py               45     -1.616971  10 C  s         
+    31     -1.530603   6 C  px               18     -1.400225   2 C  pz        
+     6      1.338929   1 C  s                33      1.008566   6 C  pz        
+     7      0.896285   1 C  px               35     -0.799835   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.757536D+00
+              MO Center=  4.1D-01, -2.7D-01,  1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.756640   6 C  s                 6     -2.138478   1 C  s         
+    45     -1.869147  10 C  s                16     -1.799023   2 C  px        
+    15     -1.780899   2 C  s                26     -1.298525   6 C  s         
+     2      0.976080   1 C  s                41      0.954973  10 C  s         
+    31     -0.921739   6 C  px               11      0.717135   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.910269D+00
+              MO Center=  6.3D-02, -8.5D-02,  3.8D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.118762   2 C  s                45     -2.832439  10 C  s         
+     6     -2.636548   1 C  s                30     -2.327832   6 C  s         
+    11     -1.634854   2 C  s                41      0.984662  10 C  s         
+     2      0.903446   1 C  s                31      0.671768   6 C  px        
+     7     -0.594316   1 C  px               24      0.527150   5 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.053000D+00
+              MO Center= -5.3D-01,  1.5D-01, -2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45     -4.264679  10 C  s                 6      4.239658   1 C  s         
+    17      2.346883   2 C  py               16      1.635202   2 C  px        
+     2     -1.506566   1 C  s                41      1.499239  10 C  s         
+    18     -1.000169   2 C  pz               32     -0.852934   6 C  py        
+    47      0.812611  10 C  py                7      0.754264   1 C  px        
 
 
  center of mass
  --------------
- x =  -0.01111006 y =   0.07627434 z =   0.05769783
+ x =   0.15605258 y =  -0.23212917 z =   0.09214467
 
  moments of inertia (a.u.)
  ------------------
-         194.673080063786         -15.425701321673          -6.023256802691
-         -15.425701321673         220.457415133761          42.664356710561
-          -6.023256802691          42.664356710561         364.868879531256
+         208.418254111369         -24.391667236403         -22.605751537370
+         -24.391667236403         246.221723591725          75.103260774074
+         -22.605751537370          75.103260774074         336.749244054027
 
      Multipole analysis of the density
      ---------------------------------
@@ -57197,19 +93845,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.247320      0.514371      0.514371     -1.276061
-     1   0 1 0      0.016915     -1.240131     -1.240131      2.497177
-     1   0 0 1     -0.012777     -0.698165     -0.698165      1.383552
+     1   1 0 0     -0.186290     -2.014261     -2.014261      3.842231
+     1   0 1 0      0.063393      3.503971      3.503971     -6.944548
+     1   0 0 1     -0.093701     -1.219466     -1.219466      2.345232
 
-     2   2 0 0    -19.404634    -72.903159    -72.903159    126.401684
-     2   1 1 0      0.577083     -5.287478     -5.287478     11.152039
-     2   1 0 1     -0.338840     -1.700150     -1.700150      3.061459
-     2   0 2 0    -19.681113    -64.724226    -64.724226    109.767340
-     2   0 1 1      0.411102     13.075410     13.075410    -25.739717
-     2   0 0 2    -21.156176    -20.530186    -20.530186     19.904195
+     2   2 0 0    -18.997624    -70.491256    -70.491256    121.984888
+     2   1 1 0      0.409930     -7.574608     -7.574608     15.559145
+     2   1 0 1      0.145919     -6.858596     -6.858596     13.863112
+     2   0 2 0    -19.399978    -59.689794    -59.689794     99.979610
+     2   0 1 1     -0.667578     23.563151     23.563151    -47.793880
+     2   0 0 2    -20.335762    -30.687703    -30.687703     41.039644
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -57230,27 +93939,27 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.429524  -1.277188   0.265961   -0.001730   0.003249  -0.006161
-   2 C       0.116304   0.037369   0.255515   -0.006571   0.015648  -0.032567
-   3 H      -3.036372  -1.798950  -1.654232   -0.002898  -0.001991  -0.000785
-   4 H      -3.916111  -0.078856   1.061336   -0.000910  -0.000656  -0.002179
-   5 H      -2.269576  -2.996490   1.374265    0.003513   0.005926  -0.002588
-   6 C       2.343149  -1.121797   0.495741   -0.000857   0.001236  -0.024534
-   7 H       2.444886  -2.926009   1.389065   -0.005460   0.016956   0.005309
-   8 H       4.056084  -0.014391   0.261149   -0.002657   0.004509  -0.002470
-   9 H       0.369371   1.028231  -2.569582    0.028406  -0.087052  -0.002272
-  10 C       0.081473   2.657166  -0.708080   -0.008848   0.022754   0.033528
-  11 H      -1.464911   3.841556   0.147784   -0.002746   0.013823   0.032949
-  12 H       1.872150   3.668789  -0.481059    0.000757   0.005597   0.001770
+   1 C      -2.250787  -1.561429   0.354529   -0.010907  -0.003979   0.001423
+   2 C       0.309351  -0.290751   0.195578    0.001293   0.006198  -0.004414
+   3 H      -2.980266  -2.015293  -1.496088    0.002093   0.001690   0.013090
+   4 H      -3.605433  -0.332169   1.228976    0.011038  -0.011210  -0.008235
+   5 H      -2.160341  -3.276817   1.422653   -0.001624   0.014048  -0.009367
+   6 C       2.396308  -1.283957   1.157548   -0.005562  -0.002412  -0.002283
+   7 H       2.346511  -3.021318   2.179735   -0.001921   0.012553  -0.006206
+   8 H       4.213769  -0.353550   0.978215   -0.000531  -0.000210  -0.000537
+   9 H      -0.197294   1.673199  -3.090990    0.010043  -0.002170   0.033875
+  10 C       0.364275   2.125752  -1.236924   -0.014071  -0.004533  -0.014379
+  11 H      -0.934895   3.463588  -0.430219    0.010865  -0.010889  -0.003285
+  12 H       2.245305   2.980124  -1.271438   -0.000714   0.000913   0.000317
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
-string: finished bead   7 energy=       -156.276057
+ string: finished bead   7 energy=       -156.368427
  string: running bead                     8
 
                                  NWChem DFT Module
@@ -57260,6 +93969,16 @@ string: finished bead   7 energy=       -156.276057
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -57276,9 +93995,9 @@ string: finished bead   7 energy=       -156.276057
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -57307,7 +94026,7 @@ string: finished bead   7 energy=       -156.276057
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -57319,313 +94038,573 @@ string: finished bead   7 energy=       -156.276057
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    398.8
-   Time prior to 1st pass:    398.8
+   Time after variat. SCF:     68.5
+   Time prior to 1st pass:     68.5
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215280
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.936D+05 #integrals = 8.858D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1148074
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3145073274 -2.77D+02  6.53D-03  9.23D-02   399.4
- d= 0,ls=0.0,diis     2   -156.3389314945 -2.44D-02  1.24D-03  1.16D-03   399.7
- d= 0,ls=0.0,diis     3   -156.3391562714 -2.25D-04  5.53D-04  9.75D-04   400.0
- d= 0,ls=0.0,diis     4   -156.3392774162 -1.21D-04  1.64D-04  9.11D-05   400.3
- d= 0,ls=0.0,diis     5   -156.3392894608 -1.20D-05  4.38D-05  6.94D-06   400.6
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3392903360 -8.75D-07  1.28D-05  4.29D-07   400.9
- d= 0,ls=0.0,diis     7   -156.3392903994 -6.34D-08  2.45D-06  4.06D-09   401.2
+ d= 0,ls=0.0,diis     1   -156.3355458592 -2.77D+02  9.06D-03  1.72D-01    68.5
+ d= 0,ls=0.0,diis     2   -156.3696009845 -3.41D-02  2.38D-03  5.74D-03    68.6
+ d= 0,ls=0.0,diis     3   -156.3697582200 -1.57D-04  1.19D-03  6.33D-03    68.6
+ d= 0,ls=0.0,diis     4   -156.3705455925 -7.87D-04  2.77D-04  2.16D-04    68.6
+ d= 0,ls=0.0,diis     5   -156.3705675569 -2.20D-05  1.02D-04  5.26D-05    68.7
+ d= 0,ls=0.0,diis     6   -156.3705745455 -6.99D-06  1.56D-05  2.95D-07    68.7
+ d= 0,ls=0.0,diis     7   -156.3705745980 -5.26D-08  3.69D-06  3.04D-08    68.8
 
 
-         Total DFT energy =     -156.339290399371
-      One electron energy =     -447.375533178789
-           Coulomb energy =      194.960476308289
-    Exchange-Corr. energy =      -24.603827437905
- Nuclear repulsion energy =      120.679593909034
+         Total DFT energy =     -156.370574598050
+      One electron energy =     -446.702101933072
+           Coulomb energy =      194.648226703156
+    Exchange-Corr. energy =      -24.649205128983
+ Nuclear repulsion energy =      120.332505760849
 
- Numeric. integr. density =       31.999974260561
+ Numeric. integr. density =       32.000019468221
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.3s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009280D+01
-              MO Center=  1.2D+00, -5.7D-01,  3.1D-01, r^2= 2.9D-02
+ Vector    1  Occ=2.000000D+00  E=-1.012605D+01
+              MO Center=  1.6D-01, -1.6D-01,  9.7D-02, r^2= 3.0D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985354   6 C  s         
+    10      0.985612   2 C  s                11      0.110157   2 C  s         
+    15     -0.096246   2 C  s                30      0.033979   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.167877D-01
-              MO Center=  3.9D-02,  1.2D-01, -1.1D-02, r^2= 1.7D+00
+ Vector    2  Occ=2.000000D+00  E=-1.010791D+01
+              MO Center= -1.2D+00, -8.1D-01,  1.8D-01, r^2= 8.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.348689   2 C  s                45      0.254355  10 C  s         
-     6      0.206677   1 C  s                30      0.177886   6 C  s         
-    11      0.167629   2 C  s                10     -0.164001   2 C  s         
+     1      0.982180   1 C  s                 2      0.112540   1 C  s         
+     6     -0.096289   1 C  s                40     -0.088366  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.943512D-01
-              MO Center= -7.7D-01, -1.5D-01,  8.5D-03, r^2= 2.5D+00
+ Vector    3  Occ=2.000000D+00  E=-1.010506D+01
+              MO Center=  1.8D-01,  1.1D+00, -6.6D-01, r^2= 8.3D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.548808   1 C  s                45     -0.333768  10 C  s         
-     1     -0.178996   1 C  s                 2      0.169126   1 C  s         
+    40      0.981963  10 C  s                41      0.112342  10 C  s         
+    45     -0.096020  10 C  s                 1      0.087109   1 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.761655D-01
-              MO Center=  5.2D-01,  1.4D-01,  5.0D-02, r^2= 2.5D+00
+ Vector    4  Occ=2.000000D+00  E=-1.009743D+01
+              MO Center=  1.3D+00, -6.8D-01,  6.2D-01, r^2= 3.4D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.415510   6 C  s                45     -0.392616  10 C  s         
-    26      0.171690   6 C  s                25     -0.164590   6 C  s         
+    25      0.984933   6 C  s                26      0.106584   6 C  s         
+    30     -0.081913   6 C  s                15      0.025827   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.164368D-01
-              MO Center=  2.9D-01,  5.9D-02,  9.6D-02, r^2= 3.6D+00
+ Vector    5  Occ=2.000000D+00  E=-8.076083D-01
+              MO Center=  1.1D-01, -9.8D-02,  3.4D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.475355   2 C  s                30     -0.269082   6 C  s         
-    45     -0.233224  10 C  s                 6     -0.186991   1 C  s         
-    27     -0.179843   6 C  px               43     -0.169587  10 C  py        
-     3      0.151568   1 C  px        
+    15      0.329031   2 C  s                45      0.252400  10 C  s         
+     6      0.234032   1 C  s                30      0.192282   6 C  s         
+    11      0.170796   2 C  s                10     -0.161646   2 C  s         
+    26      0.111194   6 C  s                40     -0.105058  10 C  s         
+    41      0.103972  10 C  s                25     -0.100661   6 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.610111D-01
-              MO Center= -7.4D-02,  4.3D-01, -1.2D-01, r^2= 3.1D+00
+ Vector    6  Occ=2.000000D+00  E=-6.954978D-01
+              MO Center= -5.1D-01,  4.5D-02, -1.8D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.187623  10 C  py               49      0.161540  11 H  s         
+     6      0.476620   1 C  s                45     -0.447098  10 C  s         
+     1     -0.156876   1 C  s                 2      0.148305   1 C  s         
+    40      0.146552  10 C  s                41     -0.138176  10 C  s         
+    13     -0.109979   2 C  py               23      0.098332   5 H  s         
+    21      0.090235   4 H  s                19      0.089380   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.451258D-01
-              MO Center=  1.9D-01, -6.7D-02,  1.3D-01, r^2= 3.3D+00
+ Vector    7  Occ=2.000000D+00  E=-6.814171D-01
+              MO Center=  4.0D-01, -2.5D-01,  1.8D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.209848   2 C  px                4      0.203482   1 C  py        
-    42     -0.192186  10 C  px               27      0.184673   6 C  px        
-    30      0.165357   6 C  s                16     -0.154039   2 C  px        
+    30      0.415136   6 C  s                45     -0.299351  10 C  s         
+     6     -0.274262   1 C  s                26      0.174035   6 C  s         
+    25     -0.165248   6 C  s                12      0.160239   2 C  px        
+    15      0.099538   2 C  s                34      0.097772   7 H  s         
+    40      0.097819  10 C  s                41     -0.093957  10 C  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.377417D-01
-              MO Center= -3.1D-02, -3.8D-02, -6.4D-04, r^2= 3.3D+00
+ Vector    8  Occ=2.000000D+00  E=-5.216542D-01
+              MO Center=  4.6D-01, -2.7D-01,  2.1D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.213758   6 C  py               44      0.194449  10 C  pz        
+    15      0.465415   2 C  s                30     -0.283471   6 C  s         
+    45     -0.193759  10 C  s                27     -0.174838   6 C  px        
+     6     -0.173869   1 C  s                43     -0.144116  10 C  py        
+     3      0.141444   1 C  px               11      0.139134   2 C  s         
+    10     -0.134747   2 C  s                34     -0.126852   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.930774D-01
-              MO Center= -1.0D+00, -1.7D-01, -2.0D-01, r^2= 2.7D+00
+ Vector    9  Occ=2.000000D+00  E=-4.546197D-01
+              MO Center=  4.4D-01, -2.7D-01,  2.1D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.324996   1 C  pz                9      0.259119   1 C  pz        
-    19     -0.216914   3 H  s                20     -0.202225   3 H  s         
-    44     -0.153125  10 C  pz        
+    28      0.223990   6 C  py                3     -0.176057   1 C  px        
+    34     -0.155918   7 H  s                13      0.148648   2 C  py        
+    12      0.142071   2 C  px               32      0.141445   6 C  py        
+    42      0.141176  10 C  px               36      0.127470   8 H  s         
+    35     -0.122311   7 H  s                27      0.115255   6 C  px        
 
- Vector   13  Occ=2.000000D+00  E=-3.725029D-01
-              MO Center= -3.1D-01, -3.9D-01,  2.5D-01, r^2= 3.5D+00
+ Vector   10  Occ=2.000000D+00  E=-4.456532D-01
+              MO Center=  1.7D-01, -1.8D-01,  9.7D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.213426   6 C  px                4     -0.210181   1 C  py        
-     3      0.206844   1 C  px                8     -0.172254   1 C  py        
-    23      0.172559   5 H  s                21     -0.170688   4 H  s         
-    22     -0.168792   4 H  s                 7      0.159636   1 C  px        
-    36      0.159361   8 H  s                37      0.158909   8 H  s         
+    27      0.199456   6 C  px                4      0.194295   1 C  py        
+    42     -0.171828  10 C  px               12     -0.170408   2 C  px        
+    23     -0.154558   5 H  s                51     -0.145494  12 H  s         
+     8      0.138512   1 C  py               43     -0.137318  10 C  py        
+    30      0.132027   6 C  s                46     -0.127355  10 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.511923D-01
-              MO Center= -7.3D-02,  6.9D-01, -1.1D-01, r^2= 3.0D+00
+ Vector   11  Occ=2.000000D+00  E=-4.362082D-01
+              MO Center= -4.9D-01,  3.0D-01, -3.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.269005  10 C  px               12     -0.238468   2 C  px        
-    46      0.220434  10 C  px               52      0.218177  12 H  s         
-    51      0.200964  12 H  s                 3      0.197140   1 C  px        
-     7      0.153785   1 C  px        
+    44      0.229865  10 C  pz                5      0.187958   1 C  pz        
+    48      0.164883  10 C  pz               38     -0.152128   9 H  s         
+    49      0.145757  11 H  s                 4      0.135522   1 C  py        
+     9      0.136035   1 C  pz               39     -0.133347   9 H  s         
+    43      0.133976  10 C  py               21      0.129037   4 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.249796D-01
-              MO Center=  1.9D-01,  2.6D-01, -3.0D-02, r^2= 3.0D+00
+ Vector   12  Occ=2.000000D+00  E=-3.894752D-01
+              MO Center= -8.3D-01,  1.1D-01, -3.1D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.294038   2 C  py               43     -0.221167  10 C  py        
-    17      0.213180   2 C  py               44      0.201903  10 C  pz        
-    35      0.170949   7 H  s                48      0.166250  10 C  pz        
-    28     -0.164438   6 C  py               47     -0.165226  10 C  py        
+     5      0.262629   1 C  pz               44     -0.221118  10 C  pz        
+     9      0.207591   1 C  pz               19     -0.177088   3 H  s         
+    48     -0.174064  10 C  pz               21      0.166584   4 H  s         
+    20     -0.159137   3 H  s                38      0.156046   9 H  s         
+    49     -0.149503  11 H  s                22      0.148372   4 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.329156D-01
-              MO Center=  5.6D-01, -1.9D-01,  1.0D-01, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.713398D-01
+              MO Center= -2.3D-01, -4.6D-01,  2.0D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.353192   6 C  pz               18      0.324099   2 C  pz        
-    29      0.323651   6 C  pz               14      0.299676   2 C  pz        
-    39      0.151159   9 H  s         
+     4      0.214604   1 C  py               23     -0.200695   5 H  s         
+    24     -0.186110   5 H  s                42      0.176150  10 C  px        
+     8      0.171895   1 C  py               27     -0.170137   6 C  px        
+     5     -0.148518   1 C  pz                3     -0.138362   1 C  px        
+    36     -0.135543   8 H  s                46      0.135792  10 C  px        
 
- Vector   17  Occ=0.000000D+00  E= 3.705406D-02
-              MO Center=  4.0D-01, -2.5D-01,  1.1D-01, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.635514D-01
+              MO Center=  2.0D-01,  3.6D-01, -1.9D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.622984   2 C  pz               33     -0.588192   6 C  pz        
-    20      0.423265   3 H  s                14      0.363264   2 C  pz        
-    39      0.326984   9 H  s                29     -0.298475   6 C  pz        
-    32     -0.225896   6 C  py                6     -0.167983   1 C  s         
-     9      0.164976   1 C  pz               17      0.163682   2 C  py        
+    42     -0.250904  10 C  px               12      0.229434   2 C  px        
+    46     -0.210430  10 C  px                3     -0.175835   1 C  px        
+    27     -0.167265   6 C  px               51     -0.159960  12 H  s         
+    52     -0.153481  12 H  s                16      0.144834   2 C  px        
+    28      0.137230   6 C  py                7     -0.135478   1 C  px        
 
- Vector   18  Occ=0.000000D+00  E= 1.059183D-01
-              MO Center= -4.1D-01,  7.0D-01, -4.3D-01, r^2= 4.8D+00
+ Vector   15  Occ=2.000000D+00  E=-3.355467D-01
+              MO Center=  3.2D-01, -2.3D-01,  1.6D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.265974  10 C  s                 6      0.942889   1 C  s         
-    39     -0.921031   9 H  s                50     -0.748443  11 H  s         
-    22     -0.626970   4 H  s                20     -0.529296   3 H  s         
-    30      0.462155   6 C  s                 7     -0.399005   1 C  px        
-    52     -0.393275  12 H  s                37     -0.386240   8 H  s         
+    13      0.235984   2 C  py               43     -0.220352  10 C  py        
+     3     -0.199326   1 C  px               47     -0.170274  10 C  py        
+    17      0.159809   2 C  py               35      0.158663   7 H  s         
+    37     -0.154914   8 H  s                 7     -0.153836   1 C  px        
+    28     -0.151324   6 C  py                4     -0.148593   1 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.445093D-01
-              MO Center=  2.2D-01,  2.5D-01, -3.8D-03, r^2= 5.6D+00
+ Vector   16  Occ=2.000000D+00  E=-2.414573D-01
+              MO Center=  5.9D-01, -3.6D-01,  2.9D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.966677   5 H  s                52      0.934623  12 H  s         
-     6     -0.803739   1 C  s                46     -0.717030  10 C  px        
-    37      0.666074   8 H  s                39     -0.600809   9 H  s         
-    30     -0.553289   6 C  s                31     -0.481868   6 C  px        
-    50     -0.471245  11 H  s                 8      0.432838   1 C  py        
+    33      0.322892   6 C  pz               29      0.298142   6 C  pz        
+    18      0.269774   2 C  pz               14      0.267056   2 C  pz        
+    32      0.189989   6 C  py               28      0.176644   6 C  py        
+    17      0.149907   2 C  py               13      0.148600   2 C  py        
+    39      0.127122   9 H  s                50     -0.124310  11 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.693788D-01
-              MO Center=  4.4D-01, -3.7D-01,  3.1D-01, r^2= 5.2D+00
+ Vector   17  Occ=0.000000D+00  E= 3.955260D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.023011   7 H  s                37     -0.870009   8 H  s         
-    24      0.842542   5 H  s                32      0.735823   6 C  py        
-     8      0.671007   1 C  py               52     -0.551796  12 H  s         
-    50      0.480120  11 H  s                46      0.422692  10 C  px        
-    48     -0.362609  10 C  pz               33     -0.335866   6 C  pz        
+    33     -0.550067   6 C  pz               18      0.540108   2 C  pz        
+    32     -0.327608   6 C  py               14      0.324095   2 C  pz        
+    17      0.309093   2 C  py               29     -0.290859   6 C  pz        
+    20      0.282047   3 H  s                39      0.251712   9 H  s         
+    50     -0.251761  11 H  s                22     -0.249266   4 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.769180D-01
-              MO Center= -1.0D+00,  3.8D-01, -1.1D-01, r^2= 4.7D+00
+ Vector   18  Occ=0.000000D+00  E= 1.231756D-01
+              MO Center= -1.4D-01,  1.4D-02, -8.7D-02, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.417551   4 H  s                 6     -1.264861   1 C  s         
-    45      1.011856  10 C  s                39     -0.974959   9 H  s         
-    52     -0.635802  12 H  s                 7      0.527886   1 C  px        
-     8     -0.526859   1 C  py               48     -0.516084  10 C  pz        
-    20      0.400730   3 H  s                46      0.396638  10 C  px        
+     6      1.282386   1 C  s                45      1.233858  10 C  s         
+    52     -0.730648  12 H  s                24     -0.709741   5 H  s         
+    30      0.672249   6 C  s                20     -0.635791   3 H  s         
+    22     -0.631415   4 H  s                39     -0.608527   9 H  s         
+    50     -0.608740  11 H  s                37     -0.567090   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.822189D-01
-              MO Center= -5.5D-01,  8.4D-02, -2.7D-01, r^2= 5.7D+00
+ Vector   19  Occ=0.000000D+00  E= 1.611894D-01
+              MO Center= -1.2D-01,  2.9D-01, -2.2D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.349656   1 C  s                20     -1.145373   3 H  s         
-    50      1.041559  11 H  s                30     -0.704275   6 C  s         
-    37      0.612926   8 H  s                24     -0.573315   5 H  s         
-    47     -0.559754  10 C  py               48     -0.540527  10 C  pz        
-    45     -0.523980  10 C  s                 9     -0.506219   1 C  pz        
+    52     -0.899518  12 H  s                46      0.860432  10 C  px        
+    50      0.720809  11 H  s                20      0.684385   3 H  s         
+    22      0.684788   4 H  s                39      0.664893   9 H  s         
+    24     -0.626501   5 H  s                37     -0.579714   8 H  s         
+     7      0.509034   1 C  px               31      0.443101   6 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.018560D-01
-              MO Center=  8.6D-01,  2.0D-01,  2.5D-01, r^2= 5.6D+00
+ Vector   20  Occ=0.000000D+00  E= 1.705471D-01
+              MO Center=  4.9D-01, -6.8D-01,  4.7D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.652959   6 C  s                45     -1.230399  10 C  s         
-    35     -1.021326   7 H  s                37     -0.962575   8 H  s         
-    52      0.919287  12 H  s                50      0.644116  11 H  s         
-    48     -0.479829  10 C  pz               17      0.434265   2 C  py        
-     6     -0.427049   1 C  s                22      0.382713   4 H  s         
+    35      1.049604   7 H  s                37     -0.914688   8 H  s         
+    24      0.774746   5 H  s                32      0.694541   6 C  py        
+     8      0.643340   1 C  py               52     -0.425496  12 H  s         
+     6      0.400875   1 C  s                22     -0.390834   4 H  s         
+    31      0.385171   6 C  px               20     -0.363375   3 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.106340D-01
-              MO Center= -1.1D+00, -6.0D-02, -3.2D-01, r^2= 4.5D+00
+ Vector   21  Occ=0.000000D+00  E= 1.893381D-01
+              MO Center= -6.0D-01,  3.1D-01, -3.0D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.286520   3 H  s                 9      1.141312   1 C  pz        
-    22     -0.787659   4 H  s                50      0.761076  11 H  s         
-    39     -0.739338   9 H  s                24     -0.643873   5 H  s         
-    48     -0.619761  10 C  pz               45     -0.525984  10 C  s         
-    15      0.501206   2 C  s                52      0.377418  12 H  s         
+    45     -1.812696  10 C  s                 6      1.686270   1 C  s         
+    50      0.937276  11 H  s                24     -0.781142   5 H  s         
+    39      0.774157   9 H  s                52      0.776011  12 H  s         
+    20     -0.770171   3 H  s                22     -0.731828   4 H  s         
+    47     -0.322303  10 C  py               17      0.294677   2 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.360074D-01
-              MO Center=  3.0D-02, -1.9D-01,  3.0D-01, r^2= 6.0D+00
+ Vector   22  Occ=0.000000D+00  E= 1.979367D-01
+              MO Center=  1.0D+00, -5.4D-01,  3.8D-01, r^2= 5.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.058356   5 H  s                35     -0.976200   7 H  s         
-    52     -0.833920  12 H  s                46      0.779853  10 C  px        
-    22     -0.735721   4 H  s                 8      0.726721   1 C  py        
-    45      0.713811  10 C  s                50      0.693295  11 H  s         
-    37      0.605934   8 H  s                 7     -0.566799   1 C  px        
+    30      1.785375   6 C  s                37     -1.083585   8 H  s         
+    35     -1.033174   7 H  s                 6     -0.904582   1 C  s         
+    45     -0.734441  10 C  s                52      0.702322  12 H  s         
+    24      0.686151   5 H  s                20      0.408397   3 H  s         
+    16     -0.350302   2 C  px               46     -0.340922  10 C  px        
 
- Vector   26  Occ=0.000000D+00  E= 2.605649D-01
-              MO Center= -4.3D-01,  6.2D-02, -4.0D-02, r^2= 3.6D+00
+ Vector   23  Occ=0.000000D+00  E= 2.019332D-01
+              MO Center= -9.0D-01,  5.7D-02, -1.8D-01, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.870825   2 C  s                 6     -1.163365   1 C  s         
-     7     -1.049836   1 C  px               47      1.047093  10 C  py        
-    45     -1.023561  10 C  s                30     -0.712144   6 C  s         
-    16     -0.696012   2 C  px                8     -0.562815   1 C  py        
-    52     -0.373282  12 H  s                31      0.368797   6 C  px        
+    22      1.137055   4 H  s                20     -0.952451   3 H  s         
+     9     -0.928321   1 C  pz               39     -0.877131   9 H  s         
+    48     -0.753493  10 C  pz               50      0.755901  11 H  s         
+     8     -0.506336   1 C  py               30      0.508409   6 C  s         
+    47     -0.421518  10 C  py               18      0.413766   2 C  pz        
 
- Vector   27  Occ=0.000000D+00  E= 3.417032D-01
-              MO Center=  2.8D-01,  1.1D-01,  1.6D-02, r^2= 4.9D+00
+ Vector   24  Occ=0.000000D+00  E= 2.129264D-01
+              MO Center= -7.8D-01,  5.0D-01, -6.1D-01, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.866051   2 C  py               32     -1.369817   6 C  py        
-    45     -1.354657  10 C  s                16      1.318554   2 C  px        
-    47      1.278024  10 C  py                7      1.206932   1 C  px        
-    37      1.196484   8 H  s                 6      1.115975   1 C  s         
-    35     -1.075630   7 H  s                18     -0.535772   2 C  pz        
+    39      1.217436   9 H  s                50     -1.077211  11 H  s         
+    20     -0.947486   3 H  s                48      0.944015  10 C  pz        
+    22      0.873150   4 H  s                 9     -0.719782   1 C  pz        
+    47      0.521863  10 C  py                8     -0.403430   1 C  py        
+    44      0.228818  10 C  pz                7      0.216942   1 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 4.228811D-01
-              MO Center=  1.0D+00, -4.4D-01,  2.5D-01, r^2= 3.3D+00
+ Vector   25  Occ=0.000000D+00  E= 2.403948D-01
+              MO Center=  1.5D-01, -2.9D-01,  1.7D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.974082   6 C  s                16      2.707657   2 C  px        
-    31      2.525120   6 C  px               15      2.349724   2 C  s         
-    17     -1.399034   2 C  py               32     -1.207416   6 C  py        
-     8      0.891606   1 C  py               46     -0.762751  10 C  px        
-    52      0.621147  12 H  s                24      0.529326   5 H  s         
+    24      1.115892   5 H  s                52     -1.003249  12 H  s         
+    46      0.868435  10 C  px               35     -0.826897   7 H  s         
+    37      0.701358   8 H  s                 8      0.600635   1 C  py        
+     7     -0.583280   1 C  px               22     -0.540274   4 H  s         
+    39      0.526541   9 H  s                50      0.518708  11 H  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.501735D-01
-              MO Center= -6.0D-01,  3.2D-01, -1.3D-01, r^2= 3.3D+00
+ Vector   26  Occ=0.000000D+00  E= 2.556237D-01
+              MO Center= -2.3D-01,  3.7D-03, -1.1D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.622610   1 C  py               47     -0.516478  10 C  py        
-    46     -0.498838  10 C  px                4     -0.495880   1 C  py        
-    42      0.437715  10 C  px               15     -0.359858   2 C  s         
-    23      0.359673   5 H  s                51      0.338503  12 H  s         
-    43      0.305983  10 C  py               27     -0.301761   6 C  px        
+    15      2.919479   2 C  s                45     -1.189824  10 C  s         
+     6     -1.032269   1 C  s                47      0.994579  10 C  py        
+     7     -0.916296   1 C  px               30     -0.757946   6 C  s         
+     8     -0.630295   1 C  py               16     -0.590575   2 C  px        
+    48     -0.456478  10 C  pz               31      0.350922   6 C  px        
+
+ Vector   27  Occ=0.000000D+00  E= 3.486935D-01
+              MO Center=  2.6D-01, -1.2D-01,  8.4D-02, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.861612   2 C  py               16      1.325519   2 C  px        
+     7      1.302790   1 C  px               45     -1.231679  10 C  s         
+    32     -1.197856   6 C  py               47      1.182819  10 C  py        
+    35     -1.123899   7 H  s                37      1.115856   8 H  s         
+     6      1.084657   1 C  s                18     -0.811597   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.391094D-01
+              MO Center=  1.1D+00, -5.7D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.920223   6 C  s                16     -2.578603   2 C  px        
+    31     -2.443388   6 C  px               15     -2.355764   2 C  s         
+    17      1.269818   2 C  py               18     -1.260122   2 C  pz        
+    32      1.135166   6 C  py               33     -1.138736   6 C  pz        
+     8     -0.853557   1 C  py               46      0.842866  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.458944D-01
+              MO Center= -4.2D-01,  6.6D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.604009  10 C  px                8      0.597645   1 C  py        
+     4     -0.457074   1 C  py               42      0.453865  10 C  px        
+    23      0.378516   5 H  s                 9     -0.364466   1 C  pz        
+    51      0.351520  12 H  s                15     -0.314394   2 C  s         
+    47     -0.309048  10 C  py               27     -0.287725   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.899835D-01
+              MO Center= -1.2D-01, -2.5D-01,  7.1D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.948840   1 C  px                3     -0.607801   1 C  px        
+    32     -0.589361   6 C  py               48     -0.455804  10 C  pz        
+    47      0.451632  10 C  py               46     -0.441226  10 C  px        
+    31     -0.415541   6 C  px               16      0.404108   2 C  px        
+    43     -0.341617  10 C  py               34     -0.312818   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 6.992831D-01
+              MO Center=  3.5D-01, -2.2D-01,  1.6D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.554873   1 C  pz               29     -0.557637   6 C  pz        
+    33      0.522157   6 C  pz               48      0.476634  10 C  pz        
+    47      0.473808  10 C  py               14     -0.459193   2 C  pz        
+     5     -0.276103   1 C  pz                8      0.274200   1 C  py        
+    13     -0.263676   2 C  py               28     -0.261453   6 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.162606D-01
+              MO Center= -2.6D-02,  1.3D-01, -1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.902681   2 C  px               47     -0.828995  10 C  py        
+     7      0.737681   1 C  px               15     -0.627451   2 C  s         
+     8      0.577716   1 C  py               43      0.572608  10 C  py        
+    30     -0.538018   6 C  s                 3     -0.524803   1 C  px        
+    48      0.517753  10 C  pz               18      0.424409   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.560349D-01
+              MO Center= -3.5D-01,  9.5D-02, -1.6D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.900899  10 C  pz                9      0.822651   1 C  pz        
+    47     -0.569714  10 C  py                8      0.545828   1 C  py        
+    44      0.516839  10 C  pz                5     -0.485064   1 C  pz        
+    19      0.338937   3 H  s                21     -0.336109   4 H  s         
+    38     -0.336682   9 H  s                49      0.306661  11 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.174259D-01
+              MO Center=  7.4D-01, -3.8D-01,  3.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.819634   6 C  pz               29     -0.714969   6 C  pz        
+    32      0.509886   6 C  py               28     -0.447175   6 C  py        
+    14      0.388681   2 C  pz               17     -0.378900   2 C  py        
+    18     -0.376448   2 C  pz               48     -0.308408  10 C  pz        
+    13      0.261736   2 C  py               49      0.254188  11 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.513858D-01
+              MO Center=  1.2D+00, -6.3D-01,  6.0D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.818049   6 C  s                34     -0.629649   7 H  s         
+    36     -0.617420   8 H  s                31      0.528039   6 C  px        
+    27     -0.483392   6 C  px               46      0.440606  10 C  px        
+    33      0.364570   6 C  pz                7      0.347563   1 C  px        
+    32     -0.333071   6 C  py               12     -0.308040   2 C  px        
+
+ Vector   36  Occ=0.000000D+00  E= 8.518533D-01
+              MO Center=  3.1D-02,  4.4D-02, -5.2D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.955759   2 C  py               16      0.872656   2 C  px        
+    47      0.765230  10 C  py                7      0.741040   1 C  px        
+    13     -0.578353   2 C  py                8      0.541066   1 C  py        
+    48     -0.491206  10 C  pz               12     -0.485287   2 C  px        
+    51     -0.421040  12 H  s                23      0.365365   5 H  s         
+
+ Vector   37  Occ=0.000000D+00  E= 8.951612D-01
+              MO Center= -9.1D-02, -1.5D-01,  5.9D-02, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.676383   2 C  px               30     -1.417544   6 C  s         
+    18      1.282442   2 C  pz               46     -1.099866  10 C  px        
+    17     -0.928047   2 C  py               45      0.927509  10 C  s         
+     9     -0.824082   1 C  pz                6      0.782138   1 C  s         
+     7     -0.608703   1 C  px                8      0.609135   1 C  py        
+
+ Vector   38  Occ=0.000000D+00  E= 9.273604D-01
+              MO Center= -1.2D-01, -8.9D-02, -4.0D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18     -1.109153   2 C  pz               48      1.112083  10 C  pz        
+     9      1.095208   1 C  pz                8      0.950754   1 C  py        
+    17     -0.921380   2 C  py               47      0.737111  10 C  py        
+    16      0.699982   2 C  px               22     -0.589488   4 H  s         
+    50     -0.576882  11 H  s                14      0.553154   2 C  pz        
+
+ Vector   39  Occ=0.000000D+00  E= 9.932369D-01
+              MO Center= -6.4D-01, -4.1D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.832536   2 C  px               30     -0.801002   6 C  s         
+    17     -0.718748   2 C  py               18      0.693129   2 C  pz        
+     8      0.638378   1 C  py               19      0.542334   3 H  s         
+    31      0.530041   6 C  px                9     -0.522589   1 C  pz        
+    20     -0.522442   3 H  s                21      0.520970   4 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 1.000886D+00
+              MO Center=  2.1D-01,  9.6D-02, -4.2D-02, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.475820  10 C  px               17     -1.005358   2 C  py        
+    16     -0.973306   2 C  px               52     -0.848780  12 H  s         
+     8      0.825431   1 C  py                6     -0.809823   1 C  s         
+    35      0.722432   7 H  s                45      0.702647  10 C  s         
+    42     -0.690194  10 C  px               24      0.674997   5 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.054355D+00
+              MO Center= -5.8D-01, -7.5D-02, -2.0D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.899512   3 H  s                50     -0.669360  11 H  s         
+    19     -0.637682   3 H  s                37     -0.605132   8 H  s         
+    18      0.574536   2 C  pz               35      0.544323   7 H  s         
+    22     -0.531674   4 H  s                31      0.532265   6 C  px        
+    33     -0.529579   6 C  pz               21      0.491766   4 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.060160D+00
+              MO Center=  6.0D-01, -4.3D-01,  3.7D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.433125   6 C  py               37     -1.247500   8 H  s         
+    35      1.171447   7 H  s                31      1.006502   6 C  px        
+    46     -0.820891  10 C  px               28     -0.691105   6 C  py        
+    22      0.686680   4 H  s                 8     -0.646143   1 C  py        
+    27     -0.495165   6 C  px               33     -0.477579   6 C  pz        
+
+ Vector   43  Occ=0.000000D+00  E= 1.087502D+00
+              MO Center= -1.0D-01,  1.5D-01,  2.6D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51     -0.771916  12 H  s                23      0.727011   5 H  s         
+    52      0.689751  12 H  s                24     -0.603319   5 H  s         
+    22      0.480496   4 H  s                17     -0.471824   2 C  py        
+    32     -0.447327   6 C  py               49      0.444876  11 H  s         
+    50     -0.437680  11 H  s                21     -0.424975   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.095076D+00
+              MO Center= -7.0D-01,  5.6D-01, -6.7D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.120871   9 H  s                50     -0.964334  11 H  s         
+    20     -0.872592   3 H  s                22      0.796126   4 H  s         
+    38     -0.712471   9 H  s                48      0.591746  10 C  pz        
+    49      0.561177  11 H  s                 9     -0.528738   1 C  pz        
+    19      0.500996   3 H  s                44     -0.499496  10 C  pz        
+
+ Vector   45  Occ=0.000000D+00  E= 1.117083D+00
+              MO Center=  1.6D-01, -2.4D-01,  1.3D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.967640   5 H  s                52      0.913941  12 H  s         
+    23     -0.797537   5 H  s                51     -0.755585  12 H  s         
+    35     -0.601802   7 H  s                37     -0.527122   8 H  s         
+    31      0.512596   6 C  px               30      0.495028   6 C  s         
+    45     -0.382328  10 C  s                27     -0.358827   6 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.164433D+00
+              MO Center= -7.5D-01,  1.2D-01, -3.4D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.850742   5 H  s                 8      0.804054   1 C  py        
+    52     -0.676929  12 H  s                47      0.661428  10 C  py        
+    39     -0.569104   9 H  s                38      0.558948   9 H  s         
+    45      0.531136  10 C  s                 6     -0.524695   1 C  s         
+    21     -0.496131   4 H  s                 7      0.490083   1 C  px        
+
+ Vector   47  Occ=0.000000D+00  E= 1.173883D+00
+              MO Center=  3.1D-01, -2.4D-01,  1.8D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.668477   2 C  px               30     -1.590830   6 C  s         
+    31      1.436921   6 C  px               17     -1.339528   2 C  py        
+    18      1.317653   2 C  pz               35     -0.822378   7 H  s         
+    37     -0.733877   8 H  s                32     -0.707575   6 C  py        
+    33      0.694056   6 C  pz                6      0.672185   1 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.430179D+00
+              MO Center=  4.8D-01, -3.0D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.321986   6 C  s                26     -1.256436   6 C  s         
+    11     -0.922596   2 C  s                15      0.909610   2 C  s         
+    16     -0.776112   2 C  px               35     -0.640077   7 H  s         
+    37     -0.593718   8 H  s                41     -0.544240  10 C  s         
+     2     -0.536563   1 C  s                 6      0.514673   1 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.525575D+00
+              MO Center=  6.4D-01, -4.1D-01,  3.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.187714   2 C  py               16      2.259325   2 C  px        
+    32     -2.223474   6 C  py               45     -1.551140  10 C  s         
+    31     -1.527726   6 C  px               18     -1.397664   2 C  pz        
+     6      1.351875   1 C  s                33      0.994889   6 C  pz        
+     7      0.891463   1 C  px               35     -0.782096   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.753847D+00
+              MO Center=  4.2D-01, -2.7D-01,  1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.764525   6 C  s                 6     -2.065823   1 C  s         
+    45     -1.879295  10 C  s                15     -1.801543   2 C  s         
+    16     -1.757580   2 C  px               26     -1.304947   6 C  s         
+     2      0.964411   1 C  s                41      0.949377  10 C  s         
+    31     -0.943639   6 C  px               18     -0.738705   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.911723D+00
+              MO Center=  4.5D-02, -9.5D-02,  3.2D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.064911   2 C  s                45     -2.780185  10 C  s         
+     6     -2.685089   1 C  s                30     -2.274314   6 C  s         
+    11     -1.629823   2 C  s                41      0.972143  10 C  s         
+     2      0.930247   1 C  s                31      0.645984   6 C  px        
+     7     -0.604023   1 C  px               24      0.523709   5 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.047843D+00
+              MO Center= -5.2D-01,  1.6D-01, -2.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45     -4.234650  10 C  s                 6      4.178559   1 C  s         
+    17      2.331101   2 C  py               16      1.614544   2 C  px        
+     2     -1.497259   1 C  s                41      1.501894  10 C  s         
+    18     -1.009240   2 C  pz               32     -0.861078   6 C  py        
+    47      0.792431  10 C  py                7      0.749671   1 C  px        
 
 
  center of mass
  --------------
- x =  -0.02395908 y =   0.09287901 z =   0.05708487
+ x =   0.15524856 y =  -0.23100393 z =   0.08740081
 
  moments of inertia (a.u.)
  ------------------
-         198.252349462313         -16.069792088489         -10.117293078666
-         -16.069792088489         222.832091780034          49.359209448998
-         -10.117293078666          49.359209448998         362.176304612731
+         210.813574246724         -24.163451812666         -23.014549707600
+         -24.163451812666         247.369065831914          76.323996344754
+         -23.014549707600          76.323996344754         337.768589027480
 
      Multipole analysis of the density
      ---------------------------------
@@ -57634,19 +94613,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.182383      0.811809      0.811809     -1.806002
-     1   0 1 0      0.034660     -1.616065     -1.616065      3.266791
-     1   0 0 1     -0.067870     -0.655787     -0.655787      1.243703
+     1   1 0 0     -0.181225     -1.992867     -1.992867      3.804509
+     1   0 1 0      0.067878      3.475993      3.475993     -6.884107
+     1   0 0 1     -0.090100     -1.145680     -1.145680      2.201260
 
-     2   2 0 0    -19.209009    -72.196566    -72.196566    125.184122
-     2   1 1 0      0.429271     -5.458788     -5.458788     11.346848
-     2   1 0 1     -0.179076     -2.917017     -2.917017      5.654957
-     2   0 2 0    -19.443926    -64.859915    -64.859915    110.275903
-     2   0 1 1      0.038872     15.168671     15.168671    -30.298471
-     2   0 0 2    -20.805640    -21.676507    -21.676507     22.547373
+     2   2 0 0    -19.022632    -70.474866    -70.474866    121.927101
+     2   1 1 0      0.383381     -7.502663     -7.502663     15.388706
+     2   1 0 1      0.167841     -6.973738     -6.973738     14.115317
+     2   0 2 0    -19.403419    -60.078234    -60.078234    100.753049
+     2   0 1 1     -0.712904     23.932193     23.932193    -48.577290
+     2   0 0 2    -20.337053    -31.109210    -31.109210     41.881368
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -57667,27 +94707,27 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.417999  -1.286217   0.267001   -0.000891   0.002553  -0.005702
-   2 C       0.112932   0.042148   0.276614   -0.002860   0.005308  -0.014095
-   3 H      -3.095836  -1.673022  -1.667019   -0.004300  -0.002426  -0.001482
-   4 H      -3.870530  -0.136047   1.186488    0.000475  -0.000075  -0.002281
-   5 H      -2.238326  -3.080094   1.249253    0.003439   0.005659  -0.002437
-   6 C       2.331038  -1.072562   0.595271   -0.002612   0.002225  -0.017375
-   7 H       2.439961  -2.932692   1.385895   -0.005483   0.012829   0.003111
-   8 H       4.054837   0.011316   0.347429   -0.002307   0.003478  -0.002429
-   9 H      -0.010957   1.668296  -2.719196    0.018987  -0.051841   0.006965
-  10 C       0.054144   2.638261  -0.811845   -0.004938   0.008841   0.007675
-  11 H      -1.417309   3.829534   0.117694    0.000844   0.008930   0.026607
-  12 H       1.851471   3.649713  -0.619086   -0.000355   0.004520   0.001446
+   1 C      -2.248938  -1.565136   0.355213   -0.008233  -0.003034   0.001144
+   2 C       0.312017  -0.295264   0.182806    0.001010   0.004528  -0.002895
+   3 H      -2.988820  -2.003364  -1.503456    0.001733   0.001263   0.010077
+   4 H      -3.601057  -0.331935   1.253177    0.008320  -0.008515  -0.006354
+   5 H      -2.151843  -3.295782   1.417586   -0.001330   0.010682  -0.007022
+   6 C       2.396065  -1.284511   1.166954   -0.004248  -0.001828  -0.001523
+   7 H       2.346660  -3.029935   2.192163   -0.001355   0.009345  -0.004747
+   8 H       4.215888  -0.356070   0.995390   -0.000345  -0.000231  -0.000326
+   9 H      -0.237036   1.734320  -3.130787    0.007527  -0.001461   0.025119
+  10 C       0.358816   2.134890  -1.254543   -0.010705  -0.002840  -0.010587
+  11 H      -0.932180   3.481189  -0.425222    0.008140  -0.008541  -0.003151
+  12 H       2.245137   2.977594  -1.300171   -0.000514   0.000633   0.000265
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
-string: finished bead   8 energy=       -156.339290
+ string: finished bead   8 energy=       -156.370575
  string: running bead                     9
 
                                  NWChem DFT Module
@@ -57697,6 +94737,16 @@ string: finished bead   8 energy=       -156.339290
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -57713,9 +94763,9 @@ string: finished bead   8 energy=       -156.339290
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -57744,7 +94794,7 @@ string: finished bead   8 energy=       -156.339290
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -57756,315 +94806,572 @@ string: finished bead   8 energy=       -156.339290
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    401.9
-   Time prior to 1st pass:    401.9
+   Time after variat. SCF:     69.0
+   Time prior to 1st pass:     69.0
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215280
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.923D+05 #integrals = 8.836D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1148074
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3315846982 -2.76D+02  7.49D-03  1.28D-01   402.3
- d= 0,ls=0.0,diis     2   -156.3655482655 -3.40D-02  1.20D-03  1.22D-03   402.6
- d= 0,ls=0.0,diis     3   -156.3659352784 -3.87D-04  4.12D-04  3.71D-04   402.9
- d= 0,ls=0.0,diis     4   -156.3659722800 -3.70D-05  1.66D-04  1.13D-04   403.2
- d= 0,ls=0.0,diis     5   -156.3659870626 -1.48D-05  3.53D-05  6.22D-06   403.5
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3659878530 -7.90D-07  9.10D-06  2.74D-07   403.8
- d= 0,ls=0.0,diis     7   -156.3659878913 -3.83D-08  1.97D-06  2.53D-09   404.1
+ d= 0,ls=0.0,diis     1   -156.3639048427 -2.76D+02  4.16D-03  3.92D-02    69.1
+ d= 0,ls=0.0,diis     2   -156.3723038808 -8.40D-03  7.94D-04  6.03D-04    69.1
+ d= 0,ls=0.0,diis     3   -156.3723688700 -6.50D-05  3.28D-04  5.35D-04    69.1
+ d= 0,ls=0.0,diis     4   -156.3724352175 -6.63D-05  7.17D-05  7.66D-06    69.2
+ d= 0,ls=0.0,diis     5   -156.3724354345 -2.17D-07  3.62D-05  6.93D-06    69.2
+ d= 0,ls=0.0,diis     6   -156.3724363381 -9.04D-07  5.87D-06  6.43D-08    69.2
 
 
-         Total DFT energy =     -156.365987891329
-      One electron energy =     -446.221442216204
-           Coulomb energy =      194.390025454405
-    Exchange-Corr. energy =      -24.608673306645
- Nuclear repulsion energy =      120.074102177116
+         Total DFT energy =     -156.372436338102
+      One electron energy =     -445.721555835146
+           Coulomb energy =      194.144293113507
+    Exchange-Corr. energy =      -24.622389991619
+ Nuclear repulsion energy =      119.827216375156
 
- Numeric. integr. density =       31.999997645897
+ Numeric. integr. density =       32.000016691410
 
-     Total iterative time =      2.2s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009738D+01
-              MO Center=  1.2D+00, -5.5D-01,  3.5D-01, r^2= 3.1D-02
+ Vector    1  Occ=2.000000D+00  E=-1.012785D+01
+              MO Center=  1.7D-01, -1.6D-01,  9.0D-02, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985208   6 C  s         
+    10      0.985576   2 C  s                11      0.110056   2 C  s         
+    15     -0.095590   2 C  s                30      0.033597   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.085032D-01
-              MO Center=  2.1D-02,  8.6D-02, -2.2D-04, r^2= 1.8D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011007D+01
+              MO Center= -1.2D+00, -7.8D-01,  1.7D-01, r^2= 1.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.333078   2 C  s                45      0.250084  10 C  s         
-     6      0.225233   1 C  s                30      0.193409   6 C  s         
-    11      0.170895   2 C  s                10     -0.162759   2 C  s         
+     1      0.973433   1 C  s                40     -0.158331  10 C  s         
+     2      0.111571   1 C  s                 6     -0.095285   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.917627D-01
-              MO Center= -7.0D-01,  6.2D-02, -7.7D-02, r^2= 2.7D+00
+ Vector    3  Occ=2.000000D+00  E=-1.010847D+01
+              MO Center=  1.5D-01,  1.1D+00, -6.5D-01, r^2= 1.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.514448   1 C  s                45     -0.403011  10 C  s         
-     1     -0.167799   1 C  s                 2      0.158469   1 C  s         
+    40      0.973205  10 C  s                 1      0.157138   1 C  s         
+    41      0.110951  10 C  s                45     -0.093371  10 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.785161D-01
-              MO Center=  4.2D-01,  5.9D-02,  5.4D-02, r^2= 2.7D+00
+ Vector    4  Occ=2.000000D+00  E=-1.009931D+01
+              MO Center=  1.3D+00, -6.8D-01,  6.2D-01, r^2= 3.3D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.415017   6 C  s                45     -0.353876  10 C  s         
-     6     -0.206078   1 C  s                26      0.173315   6 C  s         
-    25     -0.164969   6 C  s                12      0.160881   2 C  px        
+    25      0.985025   6 C  s                26      0.106518   6 C  s         
+    30     -0.081469   6 C  s                15      0.025523   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.174835D-01
-              MO Center=  3.4D-01, -8.4D-02,  1.1D-01, r^2= 3.5D+00
+ Vector    5  Occ=2.000000D+00  E=-8.053042D-01
+              MO Center=  1.1D-01, -1.1D-01,  4.4D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.471487   2 C  s                30     -0.276075   6 C  s         
-    45     -0.204749  10 C  s                27     -0.187653   6 C  px        
-     6     -0.186424   1 C  s                43     -0.154695  10 C  py        
+    15      0.330845   2 C  s                45      0.246541  10 C  s         
+     6      0.236720   1 C  s                30      0.195415   6 C  s         
+    11      0.171249   2 C  s                10     -0.161811   2 C  s         
+    26      0.112450   6 C  s                40     -0.102547  10 C  s         
+    25     -0.101828   6 C  s                41      0.101652  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.516807D-01
-              MO Center=  2.9D-01, -6.4D-02,  1.3D-01, r^2= 3.3D+00
+ Vector    6  Occ=2.000000D+00  E=-6.931716D-01
+              MO Center= -4.8D-01,  8.7D-02, -2.0D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.229267   6 C  py                3     -0.163421   1 C  px        
-    43     -0.150071  10 C  py        
+     6      0.469346   1 C  s                45     -0.454384  10 C  s         
+     1     -0.154223   1 C  s                40      0.148952  10 C  s         
+     2      0.145798   1 C  s                41     -0.140619  10 C  s         
+    13     -0.110265   2 C  py               23      0.095986   5 H  s         
+    51     -0.090229  12 H  s                21      0.087675   4 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.447724D-01
-              MO Center=  1.5D-01,  3.7D-02,  3.4D-02, r^2= 3.4D+00
+ Vector    7  Occ=2.000000D+00  E=-6.800809D-01
+              MO Center=  3.9D-01, -2.5D-01,  1.9D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.197551   2 C  px                4      0.189773   1 C  py        
-    27      0.187817   6 C  px               42     -0.180935  10 C  px        
-    51     -0.150143  12 H  s         
+    30      0.415835   6 C  s                45     -0.295786  10 C  s         
+     6     -0.283688   1 C  s                26      0.173381   6 C  s         
+    25     -0.164551   6 C  s                12      0.160977   2 C  px        
+    34      0.096433   7 H  s                40      0.096673  10 C  s         
+    15      0.095564   2 C  s                36      0.094083   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.388780D-01
-              MO Center= -4.7D-01,  4.8D-01, -2.4D-01, r^2= 2.9D+00
+ Vector    8  Occ=2.000000D+00  E=-5.212815D-01
+              MO Center=  4.6D-01, -2.9D-01,  2.2D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.258643  10 C  pz               48      0.184494  10 C  pz        
-    38     -0.172401   9 H  s                 5      0.156229   1 C  pz        
-    39     -0.151033   9 H  s         
+    15      0.464731   2 C  s                30     -0.283705   6 C  s         
+    45     -0.189908  10 C  s                 6     -0.178976   1 C  s         
+    27     -0.175463   6 C  px               43     -0.142609  10 C  py        
+     3      0.140063   1 C  px               11      0.139067   2 C  s         
+    10     -0.134697   2 C  s                34     -0.126861   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.898628D-01
-              MO Center= -1.0D+00,  9.8D-02, -2.3D-01, r^2= 2.8D+00
+ Vector    9  Occ=2.000000D+00  E=-4.533854D-01
+              MO Center=  4.4D-01, -2.8D-01,  2.1D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.307803   1 C  pz                9      0.245385   1 C  pz        
-    44     -0.201043  10 C  pz               19     -0.199899   3 H  s         
-    20     -0.184877   3 H  s                48     -0.162874  10 C  pz        
-    21      0.150749   4 H  s         
+    28      0.219148   6 C  py                3     -0.175745   1 C  px        
+    13      0.155225   2 C  py               34     -0.150613   7 H  s         
+    32      0.139875   6 C  py               36      0.135002   8 H  s         
+    42      0.130357  10 C  px               12      0.129530   2 C  px        
+    27      0.129929   6 C  px               35     -0.119729   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.704267D-01
-              MO Center= -4.0D-01, -4.4D-01,  2.1D-01, r^2= 3.5D+00
+ Vector   10  Occ=2.000000D+00  E=-4.446060D-01
+              MO Center=  1.7D-01, -1.7D-01,  9.3D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.224273   1 C  py               23     -0.196100   5 H  s         
-    27     -0.195257   6 C  px                3     -0.190772   1 C  px        
-     8      0.183254   1 C  py               24     -0.182993   5 H  s         
+     4      0.196501   1 C  py               27      0.191912   6 C  px        
+    12     -0.181870   2 C  px               42     -0.182733  10 C  px        
+    23     -0.153416   5 H  s                51     -0.148019  12 H  s         
+     8      0.140363   1 C  py               46     -0.134949  10 C  px        
+    30      0.128889   6 C  s                43     -0.125306  10 C  py        
 
- Vector   14  Occ=2.000000D+00  E=-3.567043D-01
-              MO Center=  3.5D-02,  7.9D-01, -2.0D-01, r^2= 2.8D+00
+ Vector   11  Occ=2.000000D+00  E=-4.330848D-01
+              MO Center= -5.4D-01,  2.5D-01, -3.1D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.284788  10 C  px               12     -0.241165   2 C  px        
-    46      0.236720  10 C  px               52      0.194834  12 H  s         
-    51      0.191642  12 H  s                 3      0.180805   1 C  px        
-    27      0.164656   6 C  px        
+    44      0.222035  10 C  pz                5      0.201470   1 C  pz        
+    48      0.161391  10 C  pz                9      0.147109   1 C  pz        
+    38     -0.145275   9 H  s                49      0.141956  11 H  s         
+    14      0.132714   2 C  pz               21      0.132647   4 H  s         
+    19     -0.131416   3 H  s                43      0.131826  10 C  py        
 
- Vector   15  Occ=2.000000D+00  E=-3.323900D-01
-              MO Center=  2.2D-01,  9.6D-03,  5.5D-02, r^2= 3.1D+00
+ Vector   12  Occ=2.000000D+00  E=-3.871499D-01
+              MO Center= -7.9D-01,  1.9D-01, -3.4D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.278809   2 C  py               43     -0.242868  10 C  py        
-    17      0.194325   2 C  py               47     -0.185559  10 C  py        
-    28     -0.174631   6 C  py               35      0.172076   7 H  s         
-     4     -0.162011   1 C  py               34      0.154410   7 H  s         
-     3     -0.151147   1 C  px        
+     5      0.250894   1 C  pz               44     -0.229644  10 C  pz        
+     9      0.199397   1 C  pz               48     -0.182031  10 C  pz        
+    19     -0.169429   3 H  s                21      0.164885   4 H  s         
+    38      0.159634   9 H  s                49     -0.154756  11 H  s         
+    20     -0.152904   3 H  s                22      0.148239   4 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.401969D-01
-              MO Center=  5.3D-01, -2.1D-01,  1.5D-01, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.702572D-01
+              MO Center= -1.5D-01, -3.6D-01,  1.4D-01, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.355403   6 C  pz               29      0.327840   6 C  pz        
-    18      0.307218   2 C  pz               14      0.298587   2 C  pz        
+     4      0.210359   1 C  py               42      0.201957  10 C  px        
+    23     -0.194210   5 H  s                24     -0.181716   5 H  s         
+     8      0.167885   1 C  py               46      0.157047  10 C  px        
+    27     -0.149567   6 C  px               51      0.149087  12 H  s         
+     5     -0.145612   1 C  pz               52      0.140521  12 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.856917D-02
-              MO Center=  4.3D-01, -2.1D-01,  1.3D-01, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.643485D-01
+              MO Center=  1.1D-01,  2.3D-01, -1.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.597481   2 C  pz               33     -0.599475   6 C  pz        
-    14      0.358362   2 C  pz               20      0.351787   3 H  s         
-    29     -0.314598   6 C  pz               39      0.281431   9 H  s         
-    32     -0.231443   6 C  py               22     -0.209556   4 H  s         
-    50     -0.199830  11 H  s                17      0.191735   2 C  py        
+    12      0.229994   2 C  px               42     -0.228173  10 C  px        
+    46     -0.192231  10 C  px                3     -0.185953   1 C  px        
+    27     -0.180916   6 C  px               16      0.144916   2 C  px        
+     7     -0.143595   1 C  px               51     -0.141690  12 H  s         
+    52     -0.135030  12 H  s                28      0.126609   6 C  py        
 
- Vector   18  Occ=0.000000D+00  E= 1.172682D-01
-              MO Center= -3.9D-01,  3.2D-01, -1.8D-01, r^2= 6.0D+00
+ Vector   15  Occ=2.000000D+00  E=-3.350983D-01
+              MO Center=  3.0D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.238301  10 C  s                 6      1.219629   1 C  s         
-    39     -0.699358   9 H  s                22     -0.668008   4 H  s         
-    50     -0.657574  11 H  s                20     -0.636582   3 H  s         
-    30      0.621304   6 C  s                52     -0.612469  12 H  s         
-    24     -0.604133   5 H  s                37     -0.514485   8 H  s         
+    13      0.231608   2 C  py               43     -0.220882  10 C  py        
+     3     -0.202929   1 C  px               47     -0.171663  10 C  py        
+    17      0.158190   2 C  py                7     -0.156071   1 C  px        
+    35      0.155890   7 H  s                37     -0.154597   8 H  s         
+    12      0.152997   2 C  px                4     -0.148754   1 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.533655D-01
-              MO Center= -8.6D-02,  3.9D-01, -9.9D-02, r^2= 5.6D+00
+ Vector   16  Occ=2.000000D+00  E=-2.415838D-01
+              MO Center=  5.9D-01, -3.6D-01,  2.9D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.874990  12 H  s                24      0.830779   5 H  s         
-    46     -0.819585  10 C  px               39     -0.670753   9 H  s         
-    50     -0.667009  11 H  s                37      0.560739   8 H  s         
-     8      0.518807   1 C  py               22     -0.500567   4 H  s         
-    31     -0.450068   6 C  px               30     -0.446322   6 C  s         
+    33      0.322118   6 C  pz               29      0.297480   6 C  pz        
+    18      0.267041   2 C  pz               14      0.264917   2 C  pz        
+    32      0.189977   6 C  py               28      0.176025   6 C  py        
+    17      0.153377   2 C  py               13      0.152143   2 C  py        
+    39      0.126196   9 H  s                50     -0.124917  11 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.689083D-01
-              MO Center=  4.6D-01, -4.1D-01,  3.0D-01, r^2= 5.2D+00
+ Vector   17  Occ=0.000000D+00  E= 3.784429D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.017467   7 H  s                37     -0.922552   8 H  s         
-    32      0.741184   6 C  py               24      0.734557   5 H  s         
-     8      0.678477   1 C  py               52     -0.489295  12 H  s         
-    22     -0.418453   4 H  s                50      0.398689  11 H  s         
-    46      0.361228  10 C  px                6      0.341860   1 C  s         
+    33     -0.547390   6 C  pz               18      0.532951   2 C  pz        
+    32     -0.324753   6 C  py               14      0.321427   2 C  pz        
+    17      0.309926   2 C  py               29     -0.291429   6 C  pz        
+    20      0.270398   3 H  s                22     -0.255211   4 H  s         
+    39      0.255450   9 H  s                50     -0.256065  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.827023D-01
-              MO Center= -9.0D-01,  2.9D-01, -2.1D-01, r^2= 5.7D+00
+ Vector   18  Occ=0.000000D+00  E= 1.218373D-01
+              MO Center= -1.6D-01,  1.1D-02, -8.9D-02, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.800854   1 C  s                45     -1.486732  10 C  s         
-    22     -0.949076   4 H  s                20     -0.860509   3 H  s         
-    39      0.768623   9 H  s                52      0.709669  12 H  s         
-    24     -0.668096   5 H  s                50      0.651639  11 H  s         
-     7     -0.349905   1 C  px               47     -0.248077  10 C  py        
+     6      1.262613   1 C  s                45      1.234359  10 C  s         
+    52     -0.717134  12 H  s                24     -0.704962   5 H  s         
+    30      0.668218   6 C  s                20     -0.629747   3 H  s         
+    22     -0.625644   4 H  s                39     -0.611971   9 H  s         
+    50     -0.614168  11 H  s                37     -0.549842   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.899687D-01
-              MO Center= -2.8D-01,  2.6D-01, -2.9D-01, r^2= 5.5D+00
+ Vector   19  Occ=0.000000D+00  E= 1.600093D-01
+              MO Center= -2.0D-01,  1.9D-01, -1.9D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.930404   9 H  s                30      0.925129   6 C  s         
-    50     -0.814047  11 H  s                48      0.781315  10 C  pz        
-    20      0.739524   3 H  s                22     -0.687602   4 H  s         
-    37     -0.627398   8 H  s                 9      0.601752   1 C  pz        
-    35     -0.551134   7 H  s                18     -0.480140   2 C  pz        
+    52     -0.850706  12 H  s                46      0.830413  10 C  px        
+    24     -0.696854   5 H  s                50      0.694770  11 H  s         
+    20      0.678166   3 H  s                22      0.679582   4 H  s         
+    39      0.665368   9 H  s                37     -0.525897   8 H  s         
+     7      0.483571   1 C  px                8     -0.481679   1 C  py        
 
- Vector   23  Occ=0.000000D+00  E= 1.996081D-01
-              MO Center=  4.6D-01, -5.2D-02,  2.7D-01, r^2= 6.0D+00
+ Vector   20  Occ=0.000000D+00  E= 1.685721D-01
+              MO Center=  5.7D-01, -5.5D-01,  4.1D-01, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.579320   6 C  s                35     -0.956993   7 H  s         
-    45     -0.916577  10 C  s                37     -0.885338   8 H  s         
-    52      0.723961  12 H  s                22      0.622915   4 H  s         
-     9     -0.595350   1 C  pz               50      0.584048  11 H  s         
-     6     -0.562722   1 C  s                20     -0.501901   3 H  s         
+    35      1.013521   7 H  s                37     -0.940332   8 H  s         
+    32      0.675115   6 C  py               24      0.668348   5 H  s         
+     8      0.581191   1 C  py               52     -0.474241  12 H  s         
+     6      0.448943   1 C  s                45     -0.418137  10 C  s         
+    31      0.414942   6 C  px               22     -0.370959   4 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.087301D-01
-              MO Center= -1.0D+00,  4.1D-01, -4.3D-01, r^2= 4.4D+00
+ Vector   21  Occ=0.000000D+00  E= 1.865538D-01
+              MO Center= -6.1D-01,  2.6D-01, -3.0D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.143095   3 H  s                39     -0.991936   9 H  s         
-     9      0.964605   1 C  pz               50      0.941689  11 H  s         
-    48     -0.857247  10 C  pz               22     -0.841376   4 H  s         
-    47     -0.344915  10 C  py               15      0.332436   2 C  s         
-    45     -0.301010  10 C  s                52      0.277103  12 H  s         
+    45     -1.746079  10 C  s                 6      1.673259   1 C  s         
+    50      0.866466  11 H  s                24     -0.799521   5 H  s         
+    52      0.784739  12 H  s                39      0.774724   9 H  s         
+    20     -0.762670   3 H  s                22     -0.747925   4 H  s         
+    47     -0.318452  10 C  py                7     -0.270553   1 C  px        
 
- Vector   25  Occ=0.000000D+00  E= 2.354141D-01
-              MO Center=  1.0D-01, -9.9D-02,  2.1D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.965425D-01
+              MO Center=  1.1D+00, -6.0D-01,  4.9D-01, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.095478   5 H  s                52     -0.978548  12 H  s         
-    35     -0.855622   7 H  s                46      0.824476  10 C  px        
-     8      0.725852   1 C  py               37      0.666304   8 H  s         
-    45      0.632072  10 C  s                22     -0.615935   4 H  s         
-    50      0.584139  11 H  s                 7     -0.532224   1 C  px        
+    30      1.837234   6 C  s                37     -1.100492   8 H  s         
+    35     -1.071429   7 H  s                 6     -0.885445   1 C  s         
+    45     -0.771658  10 C  s                52      0.717241  12 H  s         
+    24      0.711892   5 H  s                16     -0.374686   2 C  px        
+    46     -0.306105  10 C  px               31      0.303871   6 C  px        
 
- Vector   26  Occ=0.000000D+00  E= 2.568531D-01
-              MO Center= -3.8D-01,  1.5D-01, -9.8D-02, r^2= 3.6D+00
+ Vector   23  Occ=0.000000D+00  E= 2.000933D-01
+              MO Center= -9.4D-01,  1.5D-01, -2.9D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.872269   2 C  s                 6     -1.093650   1 C  s         
-    45     -1.093817  10 C  s                47      1.056121  10 C  py        
-     7     -0.983976   1 C  px               30     -0.740641   6 C  s         
-    16     -0.641861   2 C  px                8     -0.573004   1 C  py        
-    39      0.363916   9 H  s                31      0.326264   6 C  px        
+    22      1.070703   4 H  s                20     -0.982672   3 H  s         
+     9     -0.912884   1 C  pz               39     -0.894542   9 H  s         
+    50      0.835027  11 H  s                48     -0.780437  10 C  pz        
+     8     -0.511286   1 C  py               18      0.455626   2 C  pz        
+    47     -0.452557  10 C  py               17      0.298840   2 C  py        
 
- Vector   27  Occ=0.000000D+00  E= 3.447551D-01
-              MO Center=  2.0D-01,  5.7D-02,  3.3D-02, r^2= 4.9D+00
+ Vector   24  Occ=0.000000D+00  E= 2.088437D-01
+              MO Center= -8.2D-01,  4.8D-01, -5.6D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.932193   2 C  py               32     -1.333208   6 C  py        
-     7      1.267395   1 C  px               16      1.267043   2 C  px        
-    45     -1.253211  10 C  s                47      1.235915  10 C  py        
-    37      1.158788   8 H  s                 6      1.137642   1 C  s         
-    35     -1.104156   7 H  s                31     -0.598881   6 C  px        
+    39      1.136228   9 H  s                50     -1.058462  11 H  s         
+    20     -0.949273   3 H  s                22      0.908749   4 H  s         
+    48      0.894864  10 C  pz                9     -0.737334   1 C  pz        
+    47      0.513037  10 C  py                8     -0.430078   1 C  py        
+    44      0.224004  10 C  pz                7      0.189332   1 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 4.336865D-01
-              MO Center=  1.0D+00, -4.4D-01,  2.8D-01, r^2= 3.4D+00
+ Vector   25  Occ=0.000000D+00  E= 2.382565D-01
+              MO Center=  1.9D-01, -2.5D-01,  1.4D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.936385   6 C  s                16      2.708187   2 C  px        
-    31      2.552535   6 C  px               15      2.339240   2 C  s         
-    17     -1.380956   2 C  py               32     -1.214939   6 C  py        
-     8      0.911163   1 C  py               46     -0.785668  10 C  px        
-    18      0.674661   2 C  pz               52      0.648623  12 H  s         
+    24      1.087238   5 H  s                52     -1.024713  12 H  s         
+    46      0.873107  10 C  px               35     -0.791727   7 H  s         
+    37      0.722916   8 H  s                 8      0.587708   1 C  py        
+     7     -0.575881   1 C  px               39      0.521884   9 H  s         
+    22     -0.519129   4 H  s                20     -0.503028   3 H  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.499540D-01
-              MO Center= -5.5D-01,  3.1D-01, -1.4D-01, r^2= 3.3D+00
+ Vector   26  Occ=0.000000D+00  E= 2.523875D-01
+              MO Center= -2.3D-01,  1.7D-02, -1.1D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.627255   1 C  py               46     -0.571788  10 C  px        
-     4     -0.496838   1 C  py               42      0.455779  10 C  px        
-    47     -0.397754  10 C  py               23      0.361962   5 H  s         
-    51      0.355479  12 H  s                15     -0.332854   2 C  s         
-    27     -0.300773   6 C  px               43      0.276137  10 C  py        
+    15      2.885283   2 C  s                45     -1.140234  10 C  s         
+     6     -1.054696   1 C  s                47      0.970080  10 C  py        
+     7     -0.901184   1 C  px               30     -0.732257   6 C  s         
+     8     -0.625249   1 C  py               16     -0.589044   2 C  px        
+    48     -0.489479  10 C  pz               31      0.329659   6 C  px        
+
+ Vector   27  Occ=0.000000D+00  E= 3.470553D-01
+              MO Center=  2.5D-01, -1.6D-01,  1.0D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.842853   2 C  py                7      1.302948   1 C  px        
+    16      1.293328   2 C  px               45     -1.182273  10 C  s         
+    32     -1.172695   6 C  py               47      1.151324  10 C  py        
+    35     -1.116637   7 H  s                37      1.110971   8 H  s         
+     6      1.100110   1 C  s                18     -0.809685   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.380007D-01
+              MO Center=  1.0D+00, -5.7D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.888863   6 C  s                16     -2.557815   2 C  px        
+    31     -2.412895   6 C  px               15     -2.350375   2 C  s         
+    18     -1.259373   2 C  pz               17      1.236540   2 C  py        
+    33     -1.159917   6 C  pz               32      1.131929   6 C  py        
+     8     -0.843759   1 C  py               46      0.828271  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.469817D-01
+              MO Center= -4.1D-01,  8.1D-02, -1.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.618785  10 C  px                8      0.592144   1 C  py        
+    42      0.462553  10 C  px                4     -0.457630   1 C  py        
+    23      0.371173   5 H  s                 9     -0.361250   1 C  pz        
+    51      0.356043  12 H  s                15     -0.293216   2 C  s         
+    27     -0.287395   6 C  px               47     -0.285013  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.911946D-01
+              MO Center= -7.2D-02, -1.8D-01,  4.0D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.921955   1 C  px               32     -0.599910   6 C  py        
+     3     -0.584855   1 C  px               47      0.551162  10 C  py        
+    48     -0.458891  10 C  pz               31     -0.422772   6 C  px        
+    46     -0.415799  10 C  px               43     -0.386638  10 C  py        
+    16      0.345961   2 C  px               17      0.325107   2 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.002871D-01
+              MO Center=  3.5D-01, -2.3D-01,  1.6D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.546263   6 C  pz                9      0.533135   1 C  pz        
+    33      0.503768   6 C  pz               48      0.489359  10 C  pz        
+    14     -0.467957   2 C  pz               47      0.394209  10 C  py        
+    28     -0.286756   6 C  py                8      0.279578   1 C  py        
+    13     -0.274293   2 C  py                5     -0.272424   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.133362D-01
+              MO Center= -7.2D-02,  7.1D-02, -9.2D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.904493   2 C  px               47     -0.844717  10 C  py        
+     7      0.760644   1 C  px               15     -0.674029   2 C  s         
+     8      0.575109   1 C  py               43      0.563628  10 C  py        
+     3     -0.549753   1 C  px               30     -0.531753   6 C  s         
+    48      0.499399  10 C  pz               18      0.439790   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.614651D-01
+              MO Center= -3.6D-01,  8.9D-02, -1.7D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.894096  10 C  pz                9      0.852361   1 C  pz        
+    47     -0.545801  10 C  py                8      0.535442   1 C  py        
+    44      0.515411  10 C  pz                5     -0.499550   1 C  pz        
+    19      0.331542   3 H  s                21     -0.331754   4 H  s         
+    38     -0.329166   9 H  s                49      0.313627  11 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.153532D-01
+              MO Center=  7.4D-01, -4.0D-01,  3.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.831644   6 C  pz               29     -0.724566   6 C  pz        
+    32      0.499763   6 C  py               18     -0.444713   2 C  pz        
+    28     -0.436782   6 C  py               14      0.404511   2 C  pz        
+    17     -0.331294   2 C  py               13      0.255930   2 C  py        
+    49      0.252089  11 H  s                48     -0.250246  10 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.476474D-01
+              MO Center= -7.1D-03, -1.1D-02, -3.5D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.002127   2 C  py               16      0.788633   2 C  px        
+    47      0.778609  10 C  py                7      0.764765   1 C  px        
+    13     -0.584906   2 C  py                8      0.516007   1 C  py        
+    12     -0.463156   2 C  px               48     -0.460933  10 C  pz        
+    18     -0.406984   2 C  pz               51     -0.408465  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.503503D-01
+              MO Center=  1.3D+00, -6.7D-01,  6.3D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.679949   6 C  s                34     -0.647371   7 H  s         
+    36     -0.628034   8 H  s                31      0.590397   6 C  px        
+    27     -0.474305   6 C  px               46      0.366055  10 C  px        
+    33      0.339230   6 C  pz               12     -0.329263   2 C  px        
+    32     -0.328828   6 C  py                7      0.310940   1 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.982272D-01
+              MO Center= -1.1D-01, -7.8D-02, -3.0D-03, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.773291   2 C  px               30     -1.469483   6 C  s         
+    46     -1.153261  10 C  px               18      1.105917   2 C  pz        
+    17     -0.904882   2 C  py               45      0.877894  10 C  s         
+     6      0.799729   1 C  s                 8      0.739534   1 C  py        
+     9     -0.740641   1 C  pz                7     -0.600453   1 C  px        
+
+ Vector   38  Occ=0.000000D+00  E= 9.286141D-01
+              MO Center= -1.3D-01, -6.2D-02, -4.7D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18     -1.197238   2 C  pz                9      1.178819   1 C  pz        
+    48      1.174184  10 C  pz                8      0.851845   1 C  py        
+    17     -0.824302   2 C  py               47      0.746355  10 C  py        
+    14      0.568686   2 C  pz               22     -0.570126   4 H  s         
+    50     -0.561657  11 H  s                16      0.496445   2 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 9.838579D-01
+              MO Center= -6.0D-01,  1.1D-01, -2.4D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.955621   2 C  px               30     -0.798442   6 C  s         
+    18      0.575193   2 C  pz               17     -0.535408   2 C  py        
+    19      0.516331   3 H  s                21      0.505736   4 H  s         
+     8      0.498271   1 C  py               49      0.479387  11 H  s         
+    38      0.447312   9 H  s                20     -0.442677   3 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.979250D-01
+              MO Center=  1.6D-01, -5.1D-02,  2.3D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.394680  10 C  px               17     -1.077374   2 C  py        
+     8      0.916934   1 C  py               16     -0.806367   2 C  px        
+    52     -0.809960  12 H  s                 6     -0.757741   1 C  s         
+    24      0.749447   5 H  s                45      0.729168  10 C  s         
+    35      0.710210   7 H  s                 9     -0.696468   1 C  pz        
+
+ Vector   41  Occ=0.000000D+00  E= 1.049990D+00
+              MO Center= -7.6D-01,  1.0D-01, -3.1D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.813537   3 H  s                50     -0.667651  11 H  s         
+    19     -0.629534   3 H  s                18      0.624235   2 C  pz        
+    22     -0.621304   4 H  s                21      0.544935   4 H  s         
+    49      0.534980  11 H  s                39      0.531585   9 H  s         
+    38     -0.487246   9 H  s                33     -0.431141   6 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.057006D+00
+              MO Center=  8.7D-01, -4.9D-01,  4.5D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.476925   6 C  py               37     -1.321244   8 H  s         
+    35      1.269618   7 H  s                31      1.040200   6 C  px        
+    46     -0.819534  10 C  px               28     -0.722202   6 C  py        
+     8     -0.606785   1 C  py               33     -0.566686   6 C  pz        
+    22      0.550320   4 H  s                27     -0.515736   6 C  px        
+
+ Vector   43  Occ=0.000000D+00  E= 1.085783D+00
+              MO Center= -6.5D-01,  4.5D-01, -7.6D-02, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50     -0.908742  11 H  s                22      0.861514   4 H  s         
+    49      0.671040  11 H  s                39      0.640670   9 H  s         
+    21     -0.620063   4 H  s                 9     -0.579735   1 C  pz        
+    20     -0.571559   3 H  s                48      0.564647  10 C  pz        
+    51     -0.485995  12 H  s                23      0.475855   5 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.087200D+00
+              MO Center= -3.0D-01,  8.2D-02, -5.3D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.850057   9 H  s                20     -0.738092   3 H  s         
+    38     -0.641938   9 H  s                51      0.609663  12 H  s         
+    23     -0.592659   5 H  s                19      0.543480   3 H  s         
+    52     -0.541639  12 H  s                24      0.482317   5 H  s         
+    50     -0.474190  11 H  s                17      0.432407   2 C  py        
+
+ Vector   45  Occ=0.000000D+00  E= 1.113809D+00
+              MO Center=  2.4D-01, -2.0D-01,  1.2D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.943616   5 H  s                52      0.945214  12 H  s         
+    23     -0.776520   5 H  s                51     -0.767569  12 H  s         
+    35     -0.609779   7 H  s                31      0.573328   6 C  px        
+    37     -0.573800   8 H  s                30      0.451622   6 C  s         
+    27     -0.379740   6 C  px               45     -0.355892  10 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.154770D+00
+              MO Center= -7.3D-01,  1.5D-01, -3.3D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.848625   5 H  s                 8      0.812679   1 C  py        
+    52     -0.731522  12 H  s                47      0.684780  10 C  py        
+    46      0.541393  10 C  px               45      0.538276  10 C  s         
+     6     -0.530787   1 C  s                38      0.519074   9 H  s         
+    39     -0.514716   9 H  s                19     -0.489548   3 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.171090D+00
+              MO Center=  2.9D-01, -2.2D-01,  1.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.702434   2 C  px               30     -1.619464   6 C  s         
+    31      1.419270   6 C  px               18      1.339156   2 C  pz        
+    17     -1.322194   2 C  py               35     -0.780899   7 H  s         
+    37     -0.734904   8 H  s                15      0.697297   2 C  s         
+    33      0.694736   6 C  pz               32     -0.687158   6 C  py        
+
+ Vector   48  Occ=0.000000D+00  E= 1.426882D+00
+              MO Center=  4.8D-01, -3.0D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.302146   6 C  s                26     -1.252655   6 C  s         
+    11     -0.925770   2 C  s                15      0.906176   2 C  s         
+    16     -0.774894   2 C  px               35     -0.625995   7 H  s         
+    37     -0.600179   8 H  s                41     -0.543992  10 C  s         
+     2     -0.539021   1 C  s                 6      0.515557   1 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.521721D+00
+              MO Center=  6.5D-01, -4.0D-01,  3.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.156310   2 C  py               16      2.213166   2 C  px        
+    32     -2.199763   6 C  py               31     -1.519600   6 C  px        
+    45     -1.471081  10 C  s                18     -1.389175   2 C  pz        
+     6      1.366183   1 C  s                33      0.978144   6 C  pz        
+     7      0.881873   1 C  px               35     -0.759538   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.749252D+00
+              MO Center=  4.2D-01, -2.8D-01,  2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.763175   6 C  s                 6     -1.981687   1 C  s         
+    45     -1.885456  10 C  s                15     -1.817494   2 C  s         
+    16     -1.706139   2 C  px               26     -1.310889   6 C  s         
+    31     -0.964446   6 C  px                2      0.951637   1 C  s         
+    41      0.943388  10 C  s                18     -0.778069   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.912614D+00
+              MO Center=  3.1D-02, -9.8D-02,  2.3D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.999700   2 C  s                45     -2.732478  10 C  s         
+     6     -2.706170   1 C  s                30     -2.217057   6 C  s         
+    11     -1.624459   2 C  s                41      0.964095  10 C  s         
+     2      0.950856   1 C  s                 7     -0.610688   1 C  px        
+    31      0.613344   6 C  px               24      0.513739   5 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.040526D+00
+              MO Center= -5.1D-01,  1.6D-01, -2.5D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45     -4.164191  10 C  s                 6      4.114271   1 C  s         
+    17      2.301413   2 C  py               16      1.591506   2 C  px        
+    41      1.499141  10 C  s                 2     -1.491034   1 C  s         
+    18     -1.009129   2 C  pz               32     -0.864404   6 C  py        
+    47      0.764141  10 C  py                7      0.748431   1 C  px        
 
 
  center of mass
  --------------
- x =  -0.03433538 y =   0.10472620 z =   0.02623237
+ x =   0.15447161 y =  -0.22926761 z =   0.08301854
 
  moments of inertia (a.u.)
  ------------------
-         205.771519541824         -15.296174384998         -13.514255080976
-         -15.296174384998         224.256362069948          55.059838437383
-         -13.514255080976          55.059838437383         364.691426920521
+         213.858375435952         -23.804106353537         -23.488342461374
+         -23.804106353537         248.847692044003          77.791479631223
+         -23.488342461374          77.791479631223         339.269197306888
 
      Multipole analysis of the density
      ---------------------------------
@@ -58073,19 +95380,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.170570      1.046262      1.046262     -2.263095
-     1   0 1 0      0.057312     -1.877166     -1.877166      3.811644
-     1   0 0 1     -0.075777     -0.185932     -0.185932      0.296087
+     1   1 0 0     -0.173392     -1.970275     -1.970275      3.767158
+     1   0 1 0      0.072554      3.437045      3.437045     -6.801536
+     1   0 0 1     -0.085750     -1.075709     -1.075709      2.065668
 
-     2   2 0 0    -19.105982    -71.640584    -71.640584    124.175186
-     2   1 1 0      0.312511     -5.128203     -5.128203     10.568918
-     2   1 0 1      0.006820     -3.973763     -3.973763      7.954347
-     2   0 2 0    -19.283359    -66.476866    -66.476866    113.670372
-     2   0 1 1     -0.345144     17.065843     17.065843    -34.476830
-     2   0 0 2    -20.624500    -22.662758    -22.662758     24.701016
+     2   2 0 0    -19.062630    -70.493873    -70.493873    121.925115
+     2   1 1 0      0.350843     -7.389797     -7.389797     15.130437
+     2   1 0 1      0.189739     -7.109859     -7.109859     14.409458
+     2   0 2 0    -19.411773    -60.599350    -60.599350    101.786927
+     2   0 1 1     -0.760420     24.379690     24.379690    -49.519800
+     2   0 0 2    -20.346409    -31.629110    -31.629110     42.911811
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -58106,27 +95474,27 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.396094  -1.317306   0.260102   -0.000380   0.001290  -0.002786
-   2 C       0.120395   0.039933   0.168441   -0.001601   0.002237  -0.004013
-   3 H      -3.195011  -1.566495  -1.646267   -0.002610  -0.001423  -0.000840
-   4 H      -3.776854  -0.228831   1.354467    0.000608  -0.000006  -0.001386
-   5 H      -2.175868  -3.179195   1.113912    0.001536   0.002816  -0.001290
-   6 C       2.327263  -1.047051   0.655388   -0.001701   0.001522  -0.008471
-   7 H       2.429692  -2.940463   1.399101   -0.003189   0.006498   0.001170
-   8 H       4.073227   0.005363   0.440965   -0.001714   0.001836  -0.001519
-   9 H      -0.458721   2.206957  -2.855257    0.009622  -0.022472   0.004709
-  10 C       0.008217   2.665385  -0.887015   -0.001948   0.002968   0.002535
-  11 H      -1.358356   3.846795   0.152450    0.002346   0.002903   0.011874
-  12 H       1.840117   3.621752  -0.844780   -0.000968   0.001831   0.000016
+   1 C      -2.247435  -1.568251   0.356479   -0.004506  -0.001696   0.000654
+   2 C       0.314997  -0.300049   0.171124    0.000584   0.002401  -0.001358
+   3 H      -2.996299  -1.990296  -1.515285    0.001011   0.000684   0.005657
+   4 H      -3.599684  -0.327234   1.279739    0.004569  -0.004713  -0.003576
+   5 H      -2.142916  -3.317870   1.415640   -0.000790   0.005923  -0.003848
+   6 C       2.396396  -1.287198   1.178376   -0.002338  -0.001013  -0.000758
+   7 H       2.347899  -3.043595   2.208264   -0.000730   0.005111  -0.002657
+   8 H       4.218387  -0.359984   1.014978   -0.000201  -0.000141  -0.000163
+   9 H      -0.274656   1.798855  -3.180903    0.004074  -0.000818   0.013509
+  10 C       0.353009   2.147850  -1.273864   -0.005843  -0.001202  -0.005575
+  11 H      -0.932405   3.506518  -0.420334    0.004437  -0.004860  -0.002048
+  12 H       2.245032   2.977959  -1.329122   -0.000266   0.000323   0.000162
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
-string: finished bead   9 energy=       -156.365988
+ string: finished bead   9 energy=       -156.372436
  string: running bead                    10
 
                                  NWChem DFT Module
@@ -58136,6 +95504,16 @@ string: finished bead   9 energy=       -156.365988
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -58152,9 +95530,9 @@ string: finished bead   9 energy=       -156.365988
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -58183,7 +95561,7 @@ string: finished bead   9 energy=       -156.365988
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -58195,317 +95573,573 @@ string: finished bead   9 energy=       -156.365988
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    404.8
-   Time prior to 1st pass:    404.8
+   Time after variat. SCF:     69.5
+   Time prior to 1st pass:     69.5
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215280
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.906D+05 #integrals = 8.794D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1148074
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3280854936 -2.76D+02  8.52D-03  1.66D-01   405.4
- d= 0,ls=0.0,diis     2   -156.3726847987 -4.46D-02  1.28D-03  1.48D-03   405.7
- d= 0,ls=0.0,diis     3   -156.3732159124 -5.31D-04  3.38D-04  1.80D-04   406.0
- d= 0,ls=0.0,diis     4   -156.3732329939 -1.71D-05  1.57D-04  6.92D-05   406.3
- d= 0,ls=0.0,diis     5   -156.3732410464 -8.05D-06  4.93D-05  1.26D-05   406.5
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3732427263 -1.68D-06  8.28D-06  1.35D-07   406.8
- d= 0,ls=0.0,diis     7   -156.3732427470 -2.07D-08  2.26D-06  4.56D-09   407.1
+ d= 0,ls=0.0,diis     1   -156.3725491317 -2.76D+02  1.06D-03  2.55D-03    69.5
+ d= 0,ls=0.0,diis     2   -156.3732341148 -6.85D-04  1.46D-04  2.16D-05    69.6
+ d= 0,ls=0.0,diis     3   -156.3732424937 -8.38D-06  1.68D-05  2.12D-07    69.6
+ d= 0,ls=0.0,diis     4   -156.3732425491 -5.54D-08  6.20D-06  9.03D-08    69.7
 
 
-         Total DFT energy =     -156.373242746980
-      One electron energy =     -444.503165787327
-           Coulomb energy =      193.516711924416
-    Exchange-Corr. energy =      -24.588173829578
+         Total DFT energy =     -156.373242549135
+      One electron energy =     -444.502497076182
+           Coulomb energy =      193.515997233829
+    Exchange-Corr. energy =      -24.588127652293
  Nuclear repulsion energy =      119.201384945510
 
- Numeric. integr. density =       31.999996905321
+ Numeric. integr. density =       31.999996896960
 
-     Total iterative time =      2.3s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.010166D+01
-              MO Center=  1.2D+00, -5.4D-01,  3.6D-01, r^2= 3.2D-02
+ Vector    1  Occ=2.000000D+00  E=-1.013014D+01
+              MO Center=  1.7D-01, -1.6D-01,  8.5D-02, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985098   6 C  s         
+    10      0.985518   2 C  s                11      0.109937   2 C  s         
+    15     -0.094794   2 C  s                30      0.033126   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.026524D-01
-              MO Center=  7.7D-03,  4.5D-02, -3.5D-03, r^2= 1.8D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011319D+01
+              MO Center= -5.6D-01,  7.7D-02, -2.1D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.333150   2 C  s                 6      0.239418   1 C  s         
-    45      0.239383  10 C  s                30      0.199229   6 C  s         
-    11      0.171769   2 C  s                10     -0.162038   2 C  s         
+     1      0.725300   1 C  s                40     -0.668846  10 C  s         
+     2      0.084241   1 C  s                41     -0.077928  10 C  s         
+     6     -0.074634   1 C  s                45      0.069679  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.902415D-01
-              MO Center= -5.9D-01,  3.3D-01, -1.8D-01, r^2= 2.9D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011269D+01
+              MO Center= -4.5D-01,  2.4D-01, -2.8D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.461769   1 C  s                45     -0.461612  10 C  s         
-     1     -0.151392   1 C  s                40      0.151343  10 C  s         
+    40      0.724501  10 C  s                 1      0.667980   1 C  s         
+    41      0.081154  10 C  s                 2      0.074579   1 C  s         
+    45     -0.064060  10 C  s                 6     -0.058209   1 C  s         
+    10      0.028134   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.783663D-01
-              MO Center=  2.9D-01, -9.0D-02,  8.1D-02, r^2= 2.8D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010165D+01
+              MO Center=  1.3D+00, -6.8D-01,  6.3D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.416779   6 C  s                 6     -0.292715   1 C  s         
-    45     -0.292967  10 C  s                26      0.172648   6 C  s         
-    12      0.170424   2 C  px               25     -0.163780   6 C  s         
+    25      0.985099   6 C  s                26      0.106434   6 C  s         
+    30     -0.080915   6 C  s                15      0.025171   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.206213D-01
-              MO Center=  3.7D-01, -1.3D-01,  1.1D-01, r^2= 3.5D+00
+ Vector    5  Occ=2.000000D+00  E=-8.026616D-01
+              MO Center=  1.1D-01, -1.3D-01,  5.6D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.464191   2 C  s                30     -0.283502   6 C  s         
-     6     -0.185787   1 C  s                27     -0.186118   6 C  px        
-    45     -0.185792  10 C  s                43     -0.152239  10 C  py        
+    15      0.333162   2 C  s                 6      0.239420   1 C  s         
+    45      0.239378  10 C  s                30      0.199215   6 C  s         
+    11      0.171773   2 C  s                10     -0.162040   2 C  s         
+    26      0.113926   6 C  s                25     -0.103194   6 C  s         
+     1     -0.099517   1 C  s                40     -0.099503  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.517936D-01
-              MO Center=  3.5D-01, -1.2D-01,  1.0D-01, r^2= 3.2D+00
+ Vector    6  Occ=2.000000D+00  E=-6.902475D-01
+              MO Center= -4.5D-01,  1.3D-01, -2.2D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.230650   6 C  py                3     -0.178300   1 C  px        
-    13      0.176188   2 C  py        
+     6      0.461788   1 C  s                45     -0.461594  10 C  s         
+     1     -0.151398   1 C  s                40      0.151338  10 C  s         
+     2      0.143137   1 C  s                41     -0.143077  10 C  s         
+    13     -0.110329   2 C  py               23      0.093298   5 H  s         
+    51     -0.093267  12 H  s                19      0.084667   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.432452D-01
-              MO Center=  7.1D-02,  1.4D-02,  1.5D-02, r^2= 3.4D+00
+ Vector    7  Occ=2.000000D+00  E=-6.783701D-01
+              MO Center=  3.8D-01, -2.6D-01,  1.9D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.211676   1 C  py               12     -0.204648   2 C  px        
-    27      0.190154   6 C  px               42     -0.188407  10 C  px        
-     8      0.151482   1 C  py               23     -0.150694   5 H  s         
-    51     -0.150678  12 H  s         
+    30      0.416770   6 C  s                 6     -0.292685   1 C  s         
+    45     -0.292996  10 C  s                26      0.172647   6 C  s         
+    25     -0.163779   6 C  s                12      0.161689   2 C  px        
+     1      0.095720   1 C  s                40      0.095824  10 C  s         
+    34      0.094885   7 H  s                36      0.094876   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.295962D-01
-              MO Center= -7.2D-01,  4.0D-01, -2.2D-01, r^2= 2.8D+00
+ Vector    8  Occ=2.000000D+00  E=-5.206247D-01
+              MO Center=  4.6D-01, -3.0D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.234662   1 C  pz               44      0.234446  10 C  pz        
-     9      0.173079   1 C  pz               48      0.173002  10 C  pz        
+    15      0.464194   2 C  s                30     -0.283512   6 C  s         
+     6     -0.185792   1 C  s                45     -0.185797  10 C  s         
+    27     -0.176570   6 C  px               43     -0.140640  10 C  py        
+     3      0.138833   1 C  px               11      0.138913   2 C  s         
+    10     -0.134607   2 C  s                34     -0.126485   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.842935D-01
-              MO Center= -9.0D-01,  4.8D-01, -2.8D-01, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.517969D-01
+              MO Center=  4.4D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.260837   1 C  pz               44     -0.260961  10 C  pz        
-     9      0.208792   1 C  pz               48     -0.208830  10 C  pz        
-    21      0.162243   4 H  s                38      0.162119   9 H  s         
-    19     -0.160827   3 H  s                49     -0.161006  11 H  s         
+    28      0.212609   6 C  py                3     -0.173514   1 C  px        
+    13      0.162441   2 C  py               27      0.147398   6 C  px        
+    34     -0.143814   7 H  s                36      0.143818   8 H  s         
+    32      0.137422   6 C  py               17      0.118013   2 C  py        
+    35     -0.116359   7 H  s                37      0.116359   8 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.691823D-01
-              MO Center= -6.2D-02,  7.8D-02, -2.5D-02, r^2= 4.2D+00
+ Vector   10  Occ=2.000000D+00  E=-4.432500D-01
+              MO Center=  1.7D-01, -1.6D-01,  8.6D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.244532  10 C  px                4      0.210915   1 C  py        
-    46      0.192461  10 C  px               23     -0.174382   5 H  s         
-    51      0.174269  12 H  s                28     -0.168202   6 C  py        
-     8      0.166365   1 C  py               24     -0.164910   5 H  s         
-    52      0.164804  12 H  s         
+     4      0.195547   1 C  py               12     -0.194169   2 C  px        
+    42     -0.194394  10 C  px               27      0.180410   6 C  px        
+    23     -0.150691   5 H  s                51     -0.150673  12 H  s         
+    46     -0.142919  10 C  px                8      0.139977   1 C  py        
+    16     -0.128451   2 C  px               30      0.124646   6 C  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.646661D-01
-              MO Center= -2.1D-01,  1.5D-01, -6.9D-02, r^2= 3.3D+00
+ Vector   11  Occ=2.000000D+00  E=-4.296020D-01
+              MO Center= -5.8D-01,  1.9D-01, -2.9D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.239770   2 C  px               27     -0.215343   6 C  px        
-     3     -0.213497   1 C  px               42     -0.190318  10 C  px        
-     7     -0.166629   1 C  px               46     -0.161696  10 C  px        
-    16      0.150796   2 C  px        
+     5      0.213475   1 C  pz               44      0.213156  10 C  pz        
+     9      0.157414   1 C  pz               48      0.157311  10 C  pz        
+    21      0.137501   4 H  s                19     -0.136795   3 H  s         
+    38     -0.137362   9 H  s                49      0.136865  11 H  s         
+    14      0.135368   2 C  pz                4      0.126291   1 C  py        
 
- Vector   15  Occ=2.000000D+00  E=-3.344727D-01
-              MO Center=  1.9D-01, -4.3D-02,  5.2D-02, r^2= 3.1D+00
+ Vector   12  Occ=2.000000D+00  E=-3.842981D-01
+              MO Center= -7.5D-01,  2.7D-01, -3.7D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.246938   2 C  py               43     -0.240309  10 C  py        
-     3     -0.196598   1 C  px               47     -0.187989  10 C  py        
-    17      0.170651   2 C  py                4     -0.162261   1 C  py        
-    28     -0.156279   6 C  py               35      0.153444   7 H  s         
-    37     -0.153436   8 H  s         
+     5      0.237215   1 C  pz               44     -0.237381  10 C  pz        
+     9      0.189919   1 C  pz               48     -0.189959  10 C  pz        
+    21      0.162242   4 H  s                38      0.162118   9 H  s         
+    19     -0.160822   3 H  s                49     -0.161011  11 H  s         
+    22      0.147552   4 H  s                39      0.147432   9 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.417058D-01
-              MO Center=  5.1D-01, -2.0D-01,  1.5D-01, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.691846D-01
+              MO Center=  4.4D-02, -1.0D-01,  2.4D-02, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.353257   6 C  pz               29      0.326211   6 C  pz        
-    18      0.290841   2 C  pz               14      0.288951   2 C  pz        
+    42      0.243986  10 C  px                4      0.195250   1 C  py        
+    46      0.192074  10 C  px               23     -0.174400   5 H  s         
+    51      0.174260  12 H  s                24     -0.164927   5 H  s         
+    52      0.164796  12 H  s                28     -0.155020   6 C  py        
+     8      0.154011   1 C  py                5     -0.132760   1 C  pz        
 
- Vector   17  Occ=0.000000D+00  E= 3.568707D-02
-              MO Center=  4.4D-01, -1.7D-01,  1.3D-01, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.646718D-01
+              MO Center= -9.2D-02, -3.7D-02, -4.5D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.598096   6 C  pz               18      0.576816   2 C  pz        
-    14      0.350063   2 C  pz               29     -0.320999   6 C  pz        
-    22     -0.260986   4 H  s                39      0.260729   9 H  s         
-    20      0.258736   3 H  s                50     -0.258975  11 H  s         
-    32     -0.223498   6 C  py               17      0.216014   2 C  py        
+    12      0.227486   2 C  px                3     -0.204453   1 C  px        
+    27     -0.204283   6 C  px               42     -0.178716  10 C  px        
+     7     -0.158500   1 C  px               46     -0.153039  10 C  px        
+    16      0.143072   2 C  px               14      0.112796   2 C  pz        
+    31     -0.112519   6 C  px               20      0.110101   3 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.199235D-01
-              MO Center= -3.1D-01,  2.0D-01, -1.0D-01, r^2= 6.3D+00
+ Vector   15  Occ=2.000000D+00  E=-3.344790D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.236316   1 C  s                45      1.236198  10 C  s         
-    24     -0.696011   5 H  s                52     -0.695940  12 H  s         
-    30      0.662219   6 C  s                20     -0.621338   3 H  s         
-    22     -0.619859   4 H  s                39     -0.619941   9 H  s         
-    50     -0.621145  11 H  s                35     -0.526114   7 H  s         
+    13      0.227599   2 C  py               43     -0.221848  10 C  py        
+     3     -0.205399   1 C  px               47     -0.173507  10 C  py        
+     7     -0.157290   1 C  px               12      0.157859   2 C  px        
+    17      0.157282   2 C  py               35      0.153454   7 H  s         
+    37     -0.153443   8 H  s                 4     -0.149097   1 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.580430D-01
-              MO Center= -4.0D-01,  2.4D-01, -1.3D-01, r^2= 5.7D+00
+ Vector   16  Occ=2.000000D+00  E=-2.417108D-01
+              MO Center=  5.8D-01, -3.6D-01,  2.9D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    46     -0.800507  10 C  px               24      0.780439   5 H  s         
-    52      0.780196  12 H  s                22     -0.664298   4 H  s         
-    39     -0.665217   9 H  s                20     -0.657421   3 H  s         
-    50     -0.656166  11 H  s                 8      0.582439   1 C  py        
-     7     -0.496714   1 C  px               35      0.453455   7 H  s         
+    33      0.321315   6 C  pz               29      0.296717   6 C  pz        
+    18      0.264519   2 C  pz               14      0.262821   2 C  pz        
+    32      0.189859   6 C  py               28      0.175342   6 C  py        
+    17      0.156664   2 C  py               13      0.155496   2 C  py        
+    20      0.124914   3 H  s                22     -0.125347   4 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.658919D-01
-              MO Center=  5.4D-01, -2.1D-01,  1.6D-01, r^2= 5.3D+00
+ Vector   17  Occ=0.000000D+00  E= 3.568154D-02
+              MO Center=  5.2D-01, -3.3D-01,  2.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.956399   7 H  s                37     -0.956584   8 H  s         
-    32      0.694713   6 C  py                6      0.536422   1 C  s         
-     8      0.536229   1 C  py               45     -0.536525  10 C  s         
-    24      0.515725   5 H  s                52     -0.516000  12 H  s         
-    46      0.419418  10 C  px               31      0.399885   6 C  px        
+    33     -0.544102   6 C  pz               18      0.524673   2 C  pz        
+    32     -0.321022   6 C  py               14      0.318402   2 C  pz        
+    17      0.310050   2 C  py               29     -0.292012   6 C  pz        
+    22     -0.260979   4 H  s                39      0.260713   9 H  s         
+    20      0.258721   3 H  s                50     -0.258969  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.829006D-01
-              MO Center= -7.2D-01,  4.0D-01, -2.2D-01, r^2= 6.1D+00
+ Vector   18  Occ=0.000000D+00  E= 1.199229D-01
+              MO Center= -1.9D-01,  1.0D-02, -9.5D-02, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.639463   1 C  s                45     -1.639368  10 C  s         
-    24     -0.812096   5 H  s                52      0.811968  12 H  s         
-    22     -0.761287   4 H  s                39      0.759459   9 H  s         
-    20     -0.753426   3 H  s                50      0.755327  11 H  s         
-    47     -0.342645  10 C  py                7     -0.302986   1 C  px        
+     6      1.236341   1 C  s                45      1.236207  10 C  s         
+    24     -0.696013   5 H  s                52     -0.695937  12 H  s         
+    30      0.662176   6 C  s                20     -0.621352   3 H  s         
+    22     -0.619883   4 H  s                39     -0.619945   9 H  s         
+    50     -0.621165  11 H  s                35     -0.526075   7 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.944938D-01
-              MO Center=  1.1D+00, -4.7D-01,  3.2D-01, r^2= 5.0D+00
+ Vector   19  Occ=0.000000D+00  E= 1.580409D-01
+              MO Center= -2.8D-01,  4.9D-02, -1.4D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.848938   6 C  s                35     -1.092129   7 H  s         
-    37     -1.091719   8 H  s                 6     -0.819279   1 C  s         
-    45     -0.819693  10 C  s                24      0.718911   5 H  s         
-    52      0.719104  12 H  s                16     -0.407621   2 C  px        
-    31      0.316266   6 C  px               46     -0.259773  10 C  px        
+    24      0.780481   5 H  s                46     -0.783710  10 C  px        
+    52      0.780233  12 H  s                22     -0.664289   4 H  s         
+    39     -0.665186   9 H  s                20     -0.657397   3 H  s         
+    50     -0.656156  11 H  s                 8      0.541625   1 C  py        
+    35      0.453419   7 H  s                37      0.453145   8 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 1.976087D-01
-              MO Center= -1.0D+00,  5.3D-01, -3.1D-01, r^2= 4.2D+00
+ Vector   20  Occ=0.000000D+00  E= 1.658895D-01
+              MO Center=  6.1D-01, -3.7D-01,  3.1D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.940029   3 H  s                22     -0.935684   4 H  s         
-    39      0.935979   9 H  s                50     -0.938763  11 H  s         
-     9      0.915740   1 C  pz               48      0.911402  10 C  pz        
-    18     -0.537495   2 C  pz               47      0.347278  10 C  py        
-     8      0.342244   1 C  py                5      0.262178   1 C  pz        
+    35      0.956344   7 H  s                37     -0.956557   8 H  s         
+    32      0.640171   6 C  py                6      0.536481   1 C  s         
+    45     -0.536607  10 C  s                24      0.515732   5 H  s         
+    52     -0.515971  12 H  s                 8      0.493959   1 C  py        
+    31      0.444502   6 C  px               46      0.441997  10 C  px        
 
- Vector   24  Occ=0.000000D+00  E= 2.036212D-01
-              MO Center= -1.1D+00,  5.8D-01, -3.4D-01, r^2= 4.3D+00
+ Vector   21  Occ=0.000000D+00  E= 1.828987D-01
+              MO Center= -5.8D-01,  2.0D-01, -2.9D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.995429   3 H  s                50      0.995326  11 H  s         
-    22     -0.987591   4 H  s                39     -0.989222   9 H  s         
-     9      0.879400   1 C  pz               48     -0.876987  10 C  pz        
-    47     -0.335706  10 C  py                8      0.330488   1 C  py        
-     5      0.228314   1 C  pz               44     -0.227136  10 C  pz        
+     6      1.639456   1 C  s                45     -1.639339  10 C  s         
+    24     -0.812133   5 H  s                52      0.811977  12 H  s         
+    22     -0.761300   4 H  s                39      0.759397   9 H  s         
+    20     -0.753377   3 H  s                50      0.755358  11 H  s         
+    47     -0.316176  10 C  py                7     -0.313343   1 C  px        
 
- Vector   25  Occ=0.000000D+00  E= 2.354580D-01
-              MO Center=  1.4D-01, -1.7D-02,  3.5D-02, r^2= 6.2D+00
+ Vector   22  Occ=0.000000D+00  E= 1.944941D-01
+              MO Center=  1.1D+00, -6.2D-01,  5.7D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.051987   5 H  s                52     -1.052101  12 H  s         
-    46      0.899424  10 C  px               35     -0.748787   7 H  s         
-    37      0.748868   8 H  s                 8      0.619361   1 C  py        
-     7     -0.614060   1 C  px               32     -0.533780   6 C  py        
-    22     -0.496328   4 H  s                39      0.497562   9 H  s         
+    30      1.848965   6 C  s                35     -1.092163   7 H  s         
+    37     -1.091720   8 H  s                 6     -0.819271   1 C  s         
+    45     -0.819742  10 C  s                24      0.718828   5 H  s         
+    52      0.719084  12 H  s                16     -0.387188   2 C  px        
+    31      0.300223   6 C  px               46     -0.255172  10 C  px        
 
- Vector   26  Occ=0.000000D+00  E= 2.484723D-01
-              MO Center= -3.6D-01,  2.2D-01, -1.1D-01, r^2= 3.5D+00
+ Vector   23  Occ=0.000000D+00  E= 1.976052D-01
+              MO Center= -8.4D-01,  3.2D-01, -4.2D-01, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.837180   2 C  s                 6     -1.078606   1 C  s         
-    45     -1.078581  10 C  s                47      1.019723  10 C  py        
-     7     -0.849068   1 C  px               30     -0.702395   6 C  s         
-     8     -0.670896   1 C  py               16     -0.617301   2 C  px        
-    48     -0.373463  10 C  pz               31      0.316555   6 C  px        
+    20      0.940114   3 H  s                22     -0.935734   4 H  s         
+    39      0.935944   9 H  s                50     -0.938660  11 H  s         
+     9      0.833807   1 C  pz               48      0.827095  10 C  pz        
+    47      0.495955  10 C  py                8      0.491432   1 C  py        
+    18     -0.490204   2 C  pz               17     -0.282147   2 C  py        
 
- Vector   27  Occ=0.000000D+00  E= 3.447340D-01
-              MO Center=  1.5D-01, -2.4D-02,  4.0D-02, r^2= 4.8D+00
+ Vector   24  Occ=0.000000D+00  E= 2.036190D-01
+              MO Center= -9.4D-01,  3.6D-01, -4.6D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.968700   2 C  py                7      1.293544   1 C  px        
-    32     -1.240238   6 C  py               47      1.199132  10 C  py        
-    16      1.132524   2 C  px                6      1.121729   1 C  s         
-    45     -1.121789  10 C  s                35     -1.105530   7 H  s         
-    37      1.105543   8 H  s                31     -0.713298   6 C  px        
+    20      0.995390   3 H  s                50      0.995357  11 H  s         
+    22     -0.987489   4 H  s                39     -0.989323   9 H  s         
+     9      0.800402   1 C  pz               48     -0.796260  10 C  pz        
+    47     -0.478686  10 C  py                8      0.473620   1 C  py        
+     5      0.208042   1 C  pz               44     -0.206087  10 C  pz        
 
- Vector   28  Occ=0.000000D+00  E= 4.363891D-01
-              MO Center=  9.8D-01, -4.3D-01,  2.9D-01, r^2= 3.4D+00
+ Vector   25  Occ=0.000000D+00  E= 2.354564D-01
+              MO Center=  2.3D-01, -1.9D-01,  1.2D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.848960   6 C  s                16      2.666764   2 C  px        
-    31      2.503608   6 C  px               15      2.338578   2 C  s         
-    17     -1.288320   2 C  py               32     -1.209450   6 C  py        
-     8      0.900214   1 C  py               18      0.803336   2 C  pz        
-    46     -0.780628  10 C  px               33      0.754270   6 C  pz        
+    24      1.051965   5 H  s                52     -1.052091  12 H  s         
+    46      0.875945  10 C  px               35     -0.748787   7 H  s         
+    37      0.748862   8 H  s                 8      0.576473   1 C  py        
+     7     -0.560025   1 C  px               22     -0.496319   4 H  s         
+    39      0.497571   9 H  s                32     -0.491547   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.484037D-01
-              MO Center= -5.1D-01,  3.0D-01, -1.6D-01, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.484646D-01
+              MO Center= -2.3D-01,  2.9D-02, -1.1D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.633300   1 C  py               46     -0.624562  10 C  px        
-     4     -0.495415   1 C  py               42      0.461429  10 C  px        
-    23      0.361275   5 H  s                51      0.361265  12 H  s         
-    27     -0.302506   6 C  px               47     -0.284725  10 C  py        
-    15     -0.266890   2 C  s                43      0.258761  10 C  py        
+    15      2.837142   2 C  s                 6     -1.078576   1 C  s         
+    45     -1.078561  10 C  s                47      0.940570  10 C  py        
+     7     -0.885445   1 C  px               30     -0.702446   6 C  s         
+     8     -0.615359   1 C  py               16     -0.585644   2 C  px        
+    48     -0.520166  10 C  pz               31      0.300326   6 C  px        
+
+ Vector   27  Occ=0.000000D+00  E= 3.447286D-01
+              MO Center=  2.5D-01, -2.0D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.814431   2 C  py                7      1.301662   1 C  px        
+    16      1.258901   2 C  px               32     -1.143185   6 C  py        
+     6      1.121698   1 C  s                45     -1.121767  10 C  s         
+    35     -1.105564   7 H  s                37      1.105570   8 H  s         
+    47      1.109358  10 C  py               18     -0.802540   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.363870D-01
+              MO Center=  1.0D+00, -5.7D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.848939   6 C  s                16     -2.530072   2 C  px        
+    31     -2.375292   6 C  px               15     -2.338591   2 C  s         
+    18     -1.254544   2 C  pz               17      1.200578   2 C  py        
+    33     -1.177863   6 C  pz               32      1.127066   6 C  py        
+     8     -0.831502   1 C  py               46      0.808488  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.483988D-01
+              MO Center= -3.8D-01,  1.0D-01, -1.9D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.635566  10 C  px                8      0.585557   1 C  py        
+    42      0.473017  10 C  px                4     -0.458028   1 C  py        
+    23      0.361272   5 H  s                51      0.361262  12 H  s         
+     9     -0.356398   1 C  pz               27     -0.286995   6 C  px        
+     5      0.267762   1 C  pz               15     -0.266888   2 C  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.927478D-01
+              MO Center= -1.2D-02, -7.7D-02, -4.1D-03, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.880734   1 C  px               47      0.664315  10 C  py        
+    32     -0.608637   6 C  py                3     -0.551797   1 C  px        
+    48     -0.466479  10 C  pz               43     -0.439552  10 C  py        
+    31     -0.425975   6 C  px               17      0.395270   2 C  py        
+    46     -0.381744  10 C  px               34     -0.312098   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.018717D-01
+              MO Center=  3.5D-01, -2.5D-01,  1.7D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.529331   6 C  pz               48      0.507594  10 C  pz        
+     9      0.499998   1 C  pz               33      0.480874   6 C  pz        
+    14     -0.478027   2 C  pz               28     -0.317562   6 C  py        
+     8      0.294821   1 C  py               32      0.292366   6 C  py        
+    47      0.286684  10 C  py               13     -0.283479   2 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.101694D-01
+              MO Center= -1.3D-01, -1.9D-02, -6.4D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.903776   2 C  px               47     -0.854461  10 C  py        
+     7      0.795291   1 C  px               15     -0.722397   2 C  s         
+     3     -0.582413   1 C  px                8      0.565626   1 C  py        
+    43      0.548477  10 C  py               30     -0.520705   6 C  s         
+    48      0.462702  10 C  pz               18      0.448124   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.681687D-01
+              MO Center= -3.6D-01,  8.7D-02, -1.8D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.884898   1 C  pz               48     -0.885138  10 C  pz        
+     8      0.521823   1 C  py               47     -0.522066  10 C  py        
+     5     -0.516753   1 C  pz               44      0.516599  10 C  pz        
+    21     -0.322251   4 H  s                38     -0.321859   9 H  s         
+    19      0.319667   3 H  s                49      0.320083  11 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.129231D-01
+              MO Center=  7.2D-01, -4.2D-01,  3.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.835816   6 C  pz               29     -0.727189   6 C  pz        
+    18     -0.500630   2 C  pz               32      0.494889   6 C  py        
+    28     -0.430041   6 C  py               14      0.419330   2 C  pz        
+    17     -0.294600   2 C  py               13      0.247570   2 C  py        
+    19     -0.242571   3 H  s                21      0.242784   4 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.423099D-01
+              MO Center= -4.6D-02, -6.0D-02, -2.2D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.038175   2 C  py               47      0.792197  10 C  py        
+     7      0.754967   1 C  px               16      0.717629   2 C  px        
+    13     -0.604474   2 C  py                8      0.504954   1 C  py        
+    18     -0.453875   2 C  pz               48     -0.441481  10 C  pz        
+    12     -0.417777   2 C  px               23      0.396993   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.485963D-01
+              MO Center=  1.3D+00, -7.0D-01,  6.5D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.658187   6 C  px               34     -0.649339   7 H  s         
+    36     -0.649319   8 H  s                30      0.532534   6 C  s         
+    27     -0.469617   6 C  px               12     -0.383344   2 C  px        
+     7      0.333813   1 C  px               33      0.325984   6 C  pz        
+    32     -0.312482   6 C  py               46      0.301212  10 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 9.012785D-01
+              MO Center= -1.2D-01, -2.7D-02, -5.6D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.808190   2 C  px               30     -1.466210   6 C  s         
+    46     -1.180558  10 C  px               18      0.893181   2 C  pz        
+    17     -0.859497   2 C  py                8      0.847744   1 C  py        
+     6      0.795401   1 C  s                45      0.795408  10 C  s         
+     9     -0.623640   1 C  pz               24      0.606261   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.301791D-01
+              MO Center= -1.4D-01, -1.5D-02, -6.7D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.252470   1 C  pz               18     -1.250371   2 C  pz        
+    48      1.246522  10 C  pz               47      0.740559  10 C  py        
+     8      0.733599   1 C  py               17     -0.724393   2 C  py        
+    14      0.564649   2 C  pz               20      0.549858   3 H  s         
+    22     -0.549675   4 H  s                39      0.550839   9 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.717047D-01
+              MO Center= -5.8D-01,  1.9D-01, -2.8D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.971539   2 C  px               30     -0.770651   6 C  s         
+    46     -0.513949  10 C  px               19      0.490073   3 H  s         
+    21      0.490294   4 H  s                38      0.490188   9 H  s         
+    49      0.490086  11 H  s                18      0.481917   2 C  pz        
+    17     -0.461088   2 C  py                8      0.451092   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.940692D-01
+              MO Center=  9.2D-02, -1.3D-01,  4.7D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.326918  10 C  px               17     -1.060534   2 C  py        
+     8      0.937825   1 C  py               24      0.773098   5 H  s         
+    52     -0.773136  12 H  s                16     -0.730756   2 C  px        
+     6     -0.703530   1 C  s                45      0.703389  10 C  s         
+     7     -0.698273   1 C  px                9     -0.697754   1 C  pz        
+
+ Vector   41  Occ=0.000000D+00  E= 1.043943D+00
+              MO Center= -7.4D-01,  2.7D-01, -3.7D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.673186   2 C  pz               20      0.657744   3 H  s         
+    50     -0.657913  11 H  s                22     -0.636580   4 H  s         
+    39      0.635913   9 H  s                19     -0.566758   3 H  s         
+    21      0.564254   4 H  s                38     -0.563971   9 H  s         
+    49      0.566747  11 H  s                14     -0.380832   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053022D+00
+              MO Center=  9.5D-01, -5.3D-01,  4.7D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.453158   6 C  py               35      1.313889   7 H  s         
+    37     -1.313894   8 H  s                31      1.000357   6 C  px        
+    46     -0.761775  10 C  px               28     -0.723043   6 C  py        
+    33     -0.626774   6 C  pz                8     -0.539179   1 C  py        
+    27     -0.499528   6 C  px               24     -0.493638   5 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.076829D+00
+              MO Center= -1.0D+00,  4.0D-01, -5.0D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.960140   3 H  s                22     -0.960329   4 H  s         
+    39     -0.958997   9 H  s                50      0.961886  11 H  s         
+     9      0.594508   1 C  pz               21      0.587020   4 H  s         
+    48     -0.587599  10 C  pz               19     -0.582613   3 H  s         
+    38      0.584949   9 H  s                49     -0.585005  11 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.085551D+00
+              MO Center= -8.2D-02, -4.4D-02, -4.1D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.763840   5 H  s                51     -0.763672  12 H  s         
+    24     -0.572653   5 H  s                32     -0.569961   6 C  py        
+    52      0.572435  12 H  s                17     -0.526058   2 C  py        
+    46      0.441607  10 C  px               31     -0.394750   6 C  px        
+     7     -0.364903   1 C  px               16     -0.365814   2 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110004D+00
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.942678   5 H  s                52      0.942710  12 H  s         
+    23     -0.764129   5 H  s                51     -0.764252  12 H  s         
+    31      0.643745   6 C  px               35     -0.622663   7 H  s         
+    37     -0.622650   8 H  s                27     -0.404559   6 C  px        
+    30      0.406557   6 C  s                33      0.319280   6 C  pz        
+
+ Vector   46  Occ=0.000000D+00  E= 1.143156D+00
+              MO Center= -6.8D-01,  2.4D-01, -3.4D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.822199   5 H  s                52     -0.822363  12 H  s         
+     8      0.808607   1 C  py               47      0.726444  10 C  py        
+    46      0.614546  10 C  px                6     -0.541369   1 C  s         
+    45      0.541413  10 C  s                19     -0.481583   3 H  s         
+    49      0.480799  11 H  s                21     -0.477422   4 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167225D+00
+              MO Center=  2.6D-01, -2.1D-01,  1.3D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.738705   2 C  px               30     -1.651562   6 C  s         
+    31      1.395041   6 C  px               18      1.357969   2 C  pz        
+    17     -1.299593   2 C  py               35     -0.731823   7 H  s         
+    37     -0.731823   8 H  s                15      0.721884   2 C  s         
+    33      0.691825   6 C  pz                6      0.667108   1 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.423008D+00
+              MO Center=  4.8D-01, -3.1D-01,  2.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.277882   6 C  s                26     -1.249040   6 C  s         
+    11     -0.929925   2 C  s                15      0.902998   2 C  s         
+    16     -0.771026   2 C  px               35     -0.608780   7 H  s         
+    37     -0.608799   8 H  s                 2     -0.542064   1 C  s         
+    41     -0.542047  10 C  s                 6      0.515938   1 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.516258D+00
+              MO Center=  6.5D-01, -3.9D-01,  3.2D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.112877   2 C  py               32     -2.170760   6 C  py        
+    16      2.158301   2 C  px               31     -1.505061   6 C  px        
+     6      1.379555   1 C  s                18     -1.373819   2 C  pz        
+    45     -1.379574  10 C  s                33      0.957944   6 C  pz        
+     7      0.867949   1 C  px               35     -0.731870   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.743790D+00
+              MO Center=  4.3D-01, -2.8D-01,  2.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.751942   6 C  s                 6     -1.887561   1 C  s         
+    45     -1.887427  10 C  s                15     -1.828967   2 C  s         
+    16     -1.646064   2 C  px               26     -1.316006   6 C  s         
+    31     -0.983163   6 C  px                2      0.937520   1 C  s         
+    41      0.937490  10 C  s                18     -0.816175   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.912787D+00
+              MO Center=  2.3D-02, -9.3D-02,  1.3D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.924811   2 C  s                 6     -2.694812   1 C  s         
+    45     -2.694535  10 C  s                30     -2.158552   6 C  s         
+    11     -1.618834   2 C  s                 2      0.962786   1 C  s         
+    41      0.962682  10 C  s                 7     -0.613490   1 C  px        
+    31      0.574891   6 C  px               24      0.497128   5 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.030863D+00
+              MO Center= -5.1D-01,  1.6D-01, -2.5D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.052497   1 C  s                45     -4.052733  10 C  s         
+    17      2.258618   2 C  py               16      1.567047   2 C  px        
+     2     -1.489509   1 C  s                41      1.489606  10 C  s         
+    18     -0.998903   2 C  pz               32     -0.862376   6 C  py        
+     7      0.751202   1 C  px               47      0.728262  10 C  py        
 
 
  center of mass
  --------------
- x =  -0.04465948 y =   0.11425303 z =  -0.02457784
+ x =   0.15366538 y =  -0.22704782 z =   0.07865069
 
  moments of inertia (a.u.)
  ------------------
-         214.864052801855         -13.924869696519         -16.218518871820
-         -13.924869696519         226.005612191769          61.139157299211
-         -16.218518871820          61.139157299211         368.591663805677
+         217.564058814990         -23.319174491866         -24.047342730526
+         -23.319174491866         250.626304148945          79.489423959135
+         -24.047342730526          79.489423959135         341.270965835365
 
      Multipole analysis of the density
      ---------------------------------
@@ -58514,19 +96148,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.171523      1.255380      1.255380     -2.682283
-     1   0 1 0      0.082902     -2.089326     -2.089326      4.261555
-     1   0 0 1     -0.051637      0.556097      0.556097     -1.163831
+     1   1 0 0     -0.162631     -1.945475     -1.945475      3.728319
+     1   0 1 0      0.077210      3.389241      3.389241     -6.701272
+     1   0 0 1     -0.080618     -1.004025     -1.004025      1.927432
 
-     2   2 0 0    -19.026273    -71.166741    -71.166741    123.307210
-     2   1 1 0      0.144076     -4.593463     -4.593463      9.331001
-     2   1 0 1      0.166222     -4.866138     -4.866138      9.898497
-     2   0 2 0    -19.109539    -68.493945    -68.493945    117.878351
-     2   0 1 1     -0.650230     19.075141     19.075141    -38.800512
-     2   0 0 2    -20.632016    -23.759342    -23.759342     26.886668
+     2   2 0 0    -19.115634    -70.543059    -70.543059    121.970485
+     2   1 1 0      0.313433     -7.237220     -7.237220     14.787872
+     2   1 0 1      0.211774     -7.272609     -7.272609     14.756992
+     2   0 2 0    -19.423037    -61.263371    -61.263371    103.103704
+     2   0 1 1     -0.809943     24.899839     24.899839    -50.609621
+     2   0 0 2    -20.362629    -32.239903    -32.239903     44.117177
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -58547,30 +96242,31 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.373832  -1.350703   0.245292    0.000016  -0.000050   0.000038
-   2 C       0.128791   0.030444   0.027624   -0.000009   0.000002  -0.000000
-   3 H      -3.298446  -1.472947  -1.608882   -0.000015   0.000036   0.000007
-   4 H      -3.660842  -0.323650   1.508957    0.000002   0.000005  -0.000009
-   5 H      -2.117523  -3.265577   0.981043   -0.000004   0.000003  -0.000018
-   6 C       2.320348  -1.028270   0.687874    0.000002  -0.000001   0.000004
-   7 H       2.415486  -2.943883   1.416574   -0.000010  -0.000009   0.000001
-   8 H       4.098253  -0.017500   0.523464    0.000003   0.000013  -0.000003
-   9 H      -0.875365   2.699695  -2.896055   -0.000011  -0.000002   0.000006
-  10 C      -0.041788   2.703039  -0.995220    0.000061   0.000012  -0.000014
-  11 H      -1.266293   3.865000   0.212380   -0.000026  -0.000014  -0.000021
-  12 H       1.821328   3.593354  -1.094735   -0.000010   0.000004   0.000009
+   1 C      -2.246040  -1.571469   0.357781    0.000012  -0.000042   0.000048
+   2 C       0.318232  -0.305158   0.160203   -0.000008   0.000002   0.000000
+   3 H      -3.002323  -1.976804  -1.532076   -0.000015   0.000037  -0.000000
+   4 H      -3.601347  -0.319255   1.308141    0.000002   0.000002  -0.000010
+   5 H      -2.132970  -3.343769   1.416049   -0.000003  -0.000001  -0.000018
+   6 C       2.397475  -1.291763   1.191262   -0.000004   0.000004  -0.000001
+   7 H       2.350780  -3.062134   2.227234   -0.000009  -0.000011   0.000002
+   8 H       4.221225  -0.364609   1.036495    0.000007   0.000013  -0.000005
+   9 H      -0.310505   1.866686  -3.241107   -0.000011  -0.000001   0.000005
+  10 C       0.346283   2.164673  -1.294862    0.000062   0.000007  -0.000006
+  11 H      -0.936438   3.539139  -0.415468   -0.000024  -0.000017  -0.000022
+  12 H       2.244201   2.981781  -1.358139   -0.000010   0.000007   0.000007
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
-string: finished bead  10 energy=       -156.373243
+ string: finished bead  10 energy=       -156.373243
  string: iteration #                    1
- string: <g|s>=   4.8408283571753103E-003
- string: <s|s>=   4.8408283571753103E-003
+ string: Fixed Point step
+ string: <g|s>=   2.1298915451842164E-003
+ string: <s|s>=   2.1298915451842164E-003
  string: running bead                     2
 
                                  NWChem DFT Module
@@ -58580,6 +96276,16 @@ string: finished bead  10 energy=       -156.373243
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -58596,9 +96302,9 @@ string: finished bead  10 energy=       -156.373243
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -58627,7 +96333,7 @@ string: finished bead  10 energy=       -156.373243
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -58639,314 +96345,573 @@ string: finished bead  10 energy=       -156.373243
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    407.8
-   Time prior to 1st pass:    407.8
+   Time after variat. SCF:     69.9
+   Time prior to 1st pass:     69.9
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215280
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.923D+05 #integrals = 8.778D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1148074
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3672888198 -2.76D+02  4.63D-04  4.78D-04   408.4
- d= 0,ls=0.0,diis     2   -156.3673886091 -9.98D-05  1.05D-04  1.05D-05   408.7
- d= 0,ls=0.0,diis     3   -156.3673891703 -5.61D-07  4.76D-05  1.12D-05   409.0
- d= 0,ls=0.0,diis     4   -156.3673905696 -1.40D-06  9.80D-06  1.50D-07   409.3
- d= 0,ls=0.0,diis     5   -156.3673905738 -4.21D-09  4.96D-06  1.28D-07   409.6
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3673905907 -1.69D-08  7.13D-07  6.84D-10   409.9
- d= 0,ls=0.0,diis     7   -156.3673905908 -1.17D-10  2.38D-07  5.00D-11   410.2
+ d= 0,ls=0.0,diis     1   -156.3671593748 -2.77D+02  3.94D-04  4.08D-04    70.0
+ d= 0,ls=0.0,diis     2   -156.3672132490 -5.39D-05  1.73D-04  6.50D-05    70.0
+ d= 0,ls=0.0,diis     3   -156.3672177216 -4.47D-06  7.50D-05  3.04D-05    70.1
+ d= 0,ls=0.0,diis     4   -156.3672214548 -3.73D-06  1.46D-05  6.08D-07    70.1
+ d= 0,ls=0.0,diis     5   -156.3672215211 -6.62D-08  4.80D-06  1.20D-07    70.1
 
 
-         Total DFT energy =     -156.367390590827
-      One electron energy =     -446.091623520979
-           Coulomb energy =      194.325129275123
-    Exchange-Corr. energy =      -24.608938964542
- Nuclear repulsion energy =      120.008042619571
+         Total DFT energy =     -156.367221521057
+      One electron energy =     -446.809059487394
+           Coulomb energy =      194.692438340954
+    Exchange-Corr. energy =      -24.627456414752
+ Nuclear repulsion energy =      120.376856040135
 
- Numeric. integr. density =       31.999998453174
+ Numeric. integr. density =       32.000002977842
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009781D+01
-              MO Center=  5.5D-02,  1.5D+00,  4.4D-03, r^2= 3.1D-02
+ Vector    1  Occ=2.000000D+00  E=-1.012514D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.4D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985188  10 C  s         
+    10      0.985375   2 C  s                11      0.110331   2 C  s         
+    15     -0.096979   2 C  s                30      0.034080   6 C  s         
+     1     -0.027758   1 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.078538D-01
-              MO Center=  4.0D-02,  5.3D-02,  1.2D-02, r^2= 1.8D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011207D+01
+              MO Center= -1.2D+00, -8.1D-01,  1.8D-01, r^2= 6.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.332412   2 C  s                30      0.249454   6 C  s         
-     6      0.226833   1 C  s                45      0.194317  10 C  s         
-    11      0.171014   2 C  s                10     -0.162625   2 C  s         
+     1      0.983618   1 C  s                 2      0.112543   1 C  s         
+     6     -0.095839   1 C  s                40     -0.068665  10 C  s         
+    10      0.025905   2 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.916968D-01
-              MO Center= -2.9D-01, -5.7D-01,  3.2D-02, r^2= 2.8D+00
+ Vector    3  Occ=2.000000D+00  E=-1.010821D+01
+              MO Center=  1.9D-01,  1.1D+00, -6.3D-01, r^2= 6.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.508807   1 C  s                30     -0.411388   6 C  s         
-     1     -0.165993   1 C  s                 2      0.156751   1 C  s         
+    40      0.983642  10 C  s                41      0.112424  10 C  s         
+    45     -0.094902  10 C  s                 1      0.067331   1 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.787004D-01
-              MO Center=  1.9D-01,  4.1D-01,  1.7D-04, r^2= 2.7D+00
+ Vector    4  Occ=2.000000D+00  E=-1.009669D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.0D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.415304  10 C  s                30     -0.346242   6 C  s         
-     6     -0.217754   1 C  s                13      0.199646   2 C  py        
-    41      0.173474  10 C  s                40     -0.165023  10 C  s         
+    25      0.985161   6 C  s                26      0.106688   6 C  s         
+    30     -0.082203   6 C  s                15      0.025914   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.177648D-01
-              MO Center=  3.7D-02,  4.4D-01,  2.7D-02, r^2= 3.5D+00
+ Vector    5  Occ=2.000000D+00  E=-8.096534D-01
+              MO Center=  1.2D-01, -9.3D-02,  3.9D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.470823   2 C  s                45     -0.277123  10 C  s         
-    43     -0.209365  10 C  py               30     -0.202186   6 C  s         
-     6     -0.186139   1 C  s                 3      0.150615   1 C  px        
+    15      0.331900   2 C  s                45      0.251502  10 C  s         
+     6      0.226362   1 C  s                30      0.191721   6 C  s         
+    11      0.171044   2 C  s                10     -0.162715   2 C  s         
+    26      0.110989   6 C  s                40     -0.105310  10 C  s         
+    41      0.103982  10 C  s                25     -0.100414   6 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.514537D-01
-              MO Center=  1.3D-02,  4.3D-01,  5.3D-02, r^2= 3.3D+00
+ Vector    6  Occ=2.000000D+00  E=-6.933813D-01
+              MO Center= -5.8D-01, -1.1D-01, -1.0D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.269658  10 C  px               12      0.197968   2 C  px        
-    46      0.172452  10 C  px                4     -0.165461   1 C  py        
-    28      0.161991   6 C  py               49     -0.152281  11 H  s         
+     6      0.511713   1 C  s                45     -0.405862  10 C  s         
+     1     -0.167351   1 C  s                 2      0.158181   1 C  s         
+    40      0.132392  10 C  s                41     -0.124232  10 C  s         
+    13     -0.102141   2 C  py               23      0.102301   5 H  s         
+    12     -0.100347   2 C  px               19      0.094824   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.446503D-01
-              MO Center=  5.4D-02,  1.8D-01,  1.5D-02, r^2= 3.4D+00
+ Vector    7  Occ=2.000000D+00  E=-6.795780D-01
+              MO Center=  5.1D-01, -1.3D-01,  1.4D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.228017   2 C  py               43     -0.222890  10 C  py        
-    27      0.203661   6 C  px                3     -0.181902   1 C  px        
-    17      0.156794   2 C  py               36      0.150427   8 H  s         
+    30      0.414630   6 C  s                45     -0.349777  10 C  s         
+     6     -0.210392   1 C  s                26      0.173536   6 C  s         
+    25     -0.165157   6 C  s                12      0.152758   2 C  px        
+    40      0.114081  10 C  s                41     -0.109227  10 C  s         
+    13     -0.098673   2 C  py               34      0.098938   7 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.383997D-01
-              MO Center=  1.8D-01, -6.6D-01, -4.6D-02, r^2= 2.8D+00
+ Vector    8  Occ=2.000000D+00  E=-5.186720D-01
+              MO Center=  4.3D-01, -2.5D-01,  2.1D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.272556   6 C  pz                5      0.200070   1 C  pz        
-    33      0.197520   6 C  pz               38     -0.171701   9 H  s         
-    39     -0.150332   9 H  s         
+    15      0.470093   2 C  s                30     -0.277056   6 C  s         
+    45     -0.203206  10 C  s                 6     -0.183912   1 C  s         
+    27     -0.178748   6 C  px                3      0.149789   1 C  px        
+    43     -0.145503  10 C  py               11      0.137262   2 C  s         
+    10     -0.133842   2 C  s                36     -0.126859   8 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.896408D-01
-              MO Center= -4.1D-01, -9.1D-01, -4.5D-02, r^2= 2.8D+00
+ Vector    9  Occ=2.000000D+00  E=-4.529019D-01
+              MO Center=  4.1D-01, -2.7D-01,  2.4D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.312533   1 C  pz                9      0.248845   1 C  pz        
-    29     -0.233167   6 C  pz               19     -0.197919   3 H  s         
-    33     -0.189629   6 C  pz               20     -0.182729   3 H  s         
-    23      0.152075   5 H  s         
+    28      0.220629   6 C  py                3     -0.161952   1 C  px        
+    34     -0.157773   7 H  s                12      0.138443   2 C  px        
+    32      0.137193   6 C  py               43     -0.135840  10 C  py        
+    13      0.131140   2 C  py               36      0.129082   8 H  s         
+    35     -0.125802   7 H  s                42      0.122669  10 C  px        
 
- Vector   13  Occ=2.000000D+00  E=-3.702511D-01
-              MO Center= -6.4D-01, -1.8D-02,  1.3D-01, r^2= 3.5D+00
+ Vector   10  Occ=2.000000D+00  E=-4.457414D-01
+              MO Center=  2.3D-01, -1.3D-01,  8.9D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.285577   1 C  py                8      0.226479   1 C  py        
-    21      0.197178   4 H  s                42      0.186412  10 C  px        
-    22      0.184321   4 H  s         
+    27      0.192012   6 C  px               42     -0.176642  10 C  px        
+     4      0.175236   1 C  py               12     -0.175800   2 C  px        
+    51     -0.150518  12 H  s                23     -0.145170   5 H  s         
+    43     -0.145256  10 C  py               30      0.143702   6 C  s         
+    46     -0.129408  10 C  px                5     -0.128598   1 C  pz        
 
- Vector   14  Occ=2.000000D+00  E=-3.575009D-01
-              MO Center=  6.8D-01, -3.0D-01, -5.0D-03, r^2= 2.8D+00
+ Vector   11  Occ=2.000000D+00  E=-4.389307D-01
+              MO Center= -3.7D-01,  2.8D-01, -3.2D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.273642   6 C  py               13     -0.236839   2 C  py        
-    32      0.222955   6 C  py               43      0.208976  10 C  py        
-    37      0.190752   8 H  s                36      0.188980   8 H  s         
+    44      0.240725  10 C  pz               38     -0.171230   9 H  s         
+    48      0.170379  10 C  pz                4      0.157026   1 C  py        
+    39     -0.149605   9 H  s                 5      0.140097   1 C  pz        
+    21      0.132527   4 H  s                49      0.124402  11 H  s         
+    13      0.118830   2 C  py               22      0.118771   4 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.327559D-01
-              MO Center=  5.7D-02,  2.8D-01,  1.7D-02, r^2= 3.1D+00
+ Vector   12  Occ=2.000000D+00  E=-3.896403D-01
+              MO Center= -8.8D-01, -6.3D-02, -2.9D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.289810   2 C  px                3     -0.219722   1 C  px        
-    27     -0.216291   6 C  px               16      0.202964   2 C  px        
-    42     -0.183764  10 C  px                7     -0.179185   1 C  px        
-    50      0.170716  11 H  s                28      0.168029   6 C  py        
-    31     -0.166792   6 C  px               46     -0.156313  10 C  px        
+     5      0.285934   1 C  pz                9      0.227818   1 C  pz        
+    19     -0.197011   3 H  s                44     -0.183066  10 C  pz        
+    20     -0.181317   3 H  s                21      0.152556   4 H  s         
+    48     -0.146501  10 C  pz               43     -0.143626  10 C  py        
+    38      0.142119   9 H  s                49     -0.139709  11 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.405777D-01
-              MO Center=  2.0D-02,  6.6D-01,  3.4D-03, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.711178D-01
+              MO Center= -3.3D-01, -5.7D-01,  2.9D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.376347  10 C  pz               44      0.348545  10 C  pz        
-    18      0.315463   2 C  pz               14      0.309727   2 C  pz        
+     4      0.212712   1 C  py               23     -0.198088   5 H  s         
+    27     -0.196600   6 C  px               24     -0.184151   5 H  s         
+     8      0.173160   1 C  py                3     -0.170434   1 C  px        
+    36     -0.143361   8 H  s                37     -0.142684   8 H  s         
+     5     -0.140448   1 C  pz               21      0.139866   4 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.852254D-02
-              MO Center= -2.1D-02,  5.7D-01,  5.6D-03, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.585326D-01
+              MO Center=  1.9D-01,  5.3D-01, -2.5D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.640167  10 C  pz               18      0.630718   2 C  pz        
-    14      0.377289   2 C  pz               20      0.343891   3 H  s         
-    44     -0.337588  10 C  pz               39      0.275748   9 H  s         
-    24     -0.214332   5 H  s                35     -0.207310   7 H  s         
+    42      0.273785  10 C  px               12     -0.240015   2 C  px        
+    46      0.228311  10 C  px               52      0.191000  12 H  s         
+     3      0.189092   1 C  px               51      0.189865  12 H  s         
+    27      0.160189   6 C  px               16     -0.149312   2 C  px        
+     7      0.145120   1 C  px               50     -0.137572  11 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.178848D-01
-              MO Center=  4.0D-02, -4.2D-01, -2.7D-02, r^2= 6.0D+00
+ Vector   15  Occ=2.000000D+00  E=-3.336599D-01
+              MO Center=  3.3D-01, -1.8D-01,  1.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.230652   1 C  s                30      1.234413   6 C  s         
-    39     -0.683103   9 H  s                24     -0.664513   5 H  s         
-    35     -0.649570   7 H  s                20     -0.639173   3 H  s         
-    45      0.630795  10 C  s                37     -0.626647   8 H  s         
-    22     -0.620747   4 H  s                52     -0.521195  12 H  s         
+    13      0.261839   2 C  py               43     -0.218679  10 C  py        
+    17      0.180976   2 C  py               44      0.181249  10 C  pz        
+    35      0.174341   7 H  s                47     -0.166221  10 C  py        
+    28     -0.162548   6 C  py                3     -0.157153   1 C  px        
+    34      0.157132   7 H  s                 4     -0.153521   1 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.541305D-01
-              MO Center=  2.4D-01, -2.4D-01,  1.8D-02, r^2= 5.6D+00
+ Vector   16  Occ=2.000000D+00  E=-2.404290D-01
+              MO Center=  6.0D-01, -3.7D-01,  2.8D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.867681   8 H  s                22      0.817464   4 H  s         
-    32     -0.733031   6 C  py               35     -0.679858   7 H  s         
-     8     -0.674528   1 C  py               39     -0.661728   9 H  s         
-    52      0.550057  12 H  s                24     -0.530245   5 H  s         
-    47     -0.472050  10 C  py               20     -0.436561   3 H  s         
+    33      0.326088   6 C  pz               29      0.300081   6 C  pz        
+    18      0.284704   2 C  pz               14      0.276021   2 C  pz        
+    32      0.189337   6 C  py               28      0.178755   6 C  py        
+    39      0.135086   9 H  s                17      0.130645   2 C  py        
+    13      0.129687   2 C  py               20      0.127259   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.687688D-01
-              MO Center= -1.9D-01,  7.3D-01,  1.1D-01, r^2= 5.2D+00
+ Vector   17  Occ=0.000000D+00  E= 3.930627D-02
+              MO Center=  5.1D-01, -3.7D-01,  2.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.012484  11 H  s                52     -0.931221  12 H  s         
-    46      0.846114  10 C  px               22      0.720938   4 H  s         
-     7      0.667366   1 C  px               31      0.491473   6 C  px        
-    37     -0.489249   8 H  s                24     -0.425099   5 H  s         
-    35      0.384852   7 H  s                 6      0.357165   1 C  s         
+    18      0.547037   2 C  pz               33     -0.549133   6 C  pz        
+    20      0.347145   3 H  s                14      0.329106   2 C  pz        
+    32     -0.328582   6 C  py               17      0.293385   2 C  py        
+    29     -0.287388   6 C  pz               39      0.278296   9 H  s         
+    22     -0.216969   4 H  s                50     -0.205959  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.831651D-01
-              MO Center= -2.0D-01, -8.7D-01,  6.6D-03, r^2= 5.8D+00
+ Vector   18  Occ=0.000000D+00  E= 1.192134D-01
+              MO Center= -2.4D-01,  6.6D-02, -1.7D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.796755   1 C  s                30     -1.510484   6 C  s         
-    24     -0.906055   5 H  s                20     -0.860245   3 H  s         
-    39      0.748742   9 H  s                37      0.707798   8 H  s         
-    22     -0.704144   4 H  s                35      0.704499   7 H  s         
-    16      0.284663   2 C  px               31     -0.260652   6 C  px        
+     6      1.250620   1 C  s                45      1.229395  10 C  s         
+    39     -0.674151   9 H  s                22     -0.670458   4 H  s         
+    20     -0.640155   3 H  s                24     -0.637905   5 H  s         
+    30      0.638995   6 C  s                50     -0.640436  11 H  s         
+    52     -0.639594  12 H  s                37     -0.533371   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.907814D-01
-              MO Center=  6.6D-02, -3.0D-01, -1.8D-01, r^2= 5.5D+00
+ Vector   19  Occ=0.000000D+00  E= 1.559421D-01
+              MO Center= -1.8D-02,  1.9D-01, -1.3D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.978265  10 C  s                39      0.931165   9 H  s         
-    33      0.878210   6 C  pz               35     -0.752565   7 H  s         
-    20      0.728790   3 H  s                 9      0.721569   1 C  pz        
-    24     -0.705620   5 H  s                52     -0.632922  12 H  s         
-    50     -0.603531  11 H  s                30     -0.513134   6 C  s         
+    52      0.879247  12 H  s                46     -0.806356  10 C  px        
+    24      0.793850   5 H  s                39     -0.669146   9 H  s         
+    50     -0.664342  11 H  s                22     -0.580054   4 H  s         
+    37      0.556962   8 H  s                 8      0.478590   1 C  py        
+    20     -0.478806   3 H  s                30     -0.441093   6 C  s         
 
- Vector   23  Occ=0.000000D+00  E= 1.994138D-01
-              MO Center=  9.1D-02,  4.9D-01,  1.7D-01, r^2= 6.0D+00
+ Vector   20  Occ=0.000000D+00  E= 1.700768D-01
+              MO Center=  5.5D-01, -5.5D-01,  4.6D-01, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.548578  10 C  s                50     -0.931586  11 H  s         
-    30     -0.874981   6 C  s                52     -0.871803  12 H  s         
-    37      0.701359   8 H  s                24      0.645888   5 H  s         
-     9     -0.623421   1 C  pz               35      0.604305   7 H  s         
-     6     -0.569999   1 C  s                33     -0.525358   6 C  pz        
+    35      1.009301   7 H  s                37     -0.950923   8 H  s         
+    24      0.754067   5 H  s                32      0.682759   6 C  py        
+     8      0.639718   1 C  py               52     -0.498295  12 H  s         
+    31      0.400046   6 C  px               22     -0.394863   4 H  s         
+    46      0.386472  10 C  px               50      0.373735  11 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.087009D-01
-              MO Center= -1.1D-01, -1.1D+00, -1.7D-01, r^2= 4.4D+00
+ Vector   21  Occ=0.000000D+00  E= 1.851844D-01
+              MO Center= -7.6D-01,  1.2D-01, -3.0D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.121529   3 H  s                39     -1.028362   9 H  s         
-     9      0.967620   1 C  pz               35      0.949596   7 H  s         
-    33     -0.944465   6 C  pz               24     -0.846051   5 H  s         
-    15      0.319540   2 C  s                 5      0.249072   1 C  pz        
-    30     -0.247584   6 C  s                37      0.243385   8 H  s         
+     6      1.815475   1 C  s                45     -1.564831  10 C  s         
+    22     -0.902064   4 H  s                20     -0.841492   3 H  s         
+    39      0.816508   9 H  s                24     -0.714003   5 H  s         
+    50      0.715060  11 H  s                52      0.692019  12 H  s         
+     7     -0.306002   1 C  px               48      0.239550  10 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.354952D-01
-              MO Center= -9.1D-02,  2.5D-01,  1.4D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.921864D-01
+              MO Center= -4.2D-02, -2.9D-02, -2.5D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.094645   4 H  s                37     -0.989456   8 H  s         
-    32      0.872527   6 C  py                8     -0.854899   1 C  py        
-    50     -0.840496  11 H  s                52      0.673551  12 H  s         
-    46     -0.627078  10 C  px               30      0.606325   6 C  s         
-    24     -0.602396   5 H  s                35      0.578713   7 H  s         
+    30      1.029822   6 C  s                39      0.907029   9 H  s         
+    50     -0.773710  11 H  s                20      0.727500   3 H  s         
+    37     -0.663738   8 H  s                22     -0.656690   4 H  s         
+    48      0.643678  10 C  pz               35     -0.630301   7 H  s         
+     8      0.518506   1 C  py               47      0.515168  10 C  py        
 
- Vector   26  Occ=0.000000D+00  E= 2.561101D-01
-              MO Center= -7.5D-02, -3.4D-01, -7.8D-03, r^2= 3.6D+00
+ Vector   23  Occ=0.000000D+00  E= 2.006110D-01
+              MO Center=  4.0D-01, -1.7D-01,  3.3D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.868755   2 C  s                30     -1.096967   6 C  s         
-     6     -1.087883   1 C  s                31      1.084673   6 C  px        
-     7     -0.981206   1 C  px               45     -0.740500  10 C  s         
-    17     -0.698635   2 C  py                8     -0.565577   1 C  py        
-    47      0.370933  10 C  py               39      0.359547   9 H  s         
+    30      1.519655   6 C  s                35     -0.924101   7 H  s         
+    45     -0.863207  10 C  s                37     -0.840502   8 H  s         
+    52      0.694668  12 H  s                22      0.687851   4 H  s         
+    50      0.621311  11 H  s                 9     -0.602681   1 C  pz        
+     6     -0.570874   1 C  s                20     -0.548591   3 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.448533D-01
-              MO Center=  9.4D-02,  2.3D-01,  1.1D-02, r^2= 4.9D+00
+ Vector   24  Occ=0.000000D+00  E= 2.099529D-01
+              MO Center= -8.8D-01,  2.1D-01, -5.2D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.365855   2 C  px               46     -1.498690  10 C  px        
-    30     -1.237733   6 C  s                52      1.154043  12 H  s         
-     6      1.136894   1 C  s                50     -1.105797  11 H  s         
-     7      0.965892   1 C  px               31      0.964322   6 C  px        
-    32     -0.949690   6 C  py                8      0.918986   1 C  py        
+    20      1.123450   3 H  s                39     -1.010942   9 H  s         
+    50      0.975022  11 H  s                 9      0.889388   1 C  pz        
+    22     -0.867948   4 H  s                48     -0.795684  10 C  pz        
+    47     -0.490218  10 C  py                8      0.321999   1 C  py        
+    15      0.303331   2 C  s                45     -0.278878  10 C  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.343616D-01
-              MO Center=  5.3D-02,  1.2D+00,  2.2D-03, r^2= 3.4D+00
+ Vector   25  Occ=0.000000D+00  E= 2.375927D-01
+              MO Center=  2.0D-01, -2.4D-01,  2.7D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.109974   2 C  py               45     -2.930915  10 C  s         
-    47      2.874585  10 C  py               15      2.340685   2 C  s         
-    31     -0.900074   6 C  px                7      0.849669   1 C  px        
-    37      0.650283   8 H  s                22      0.603802   4 H  s         
-     6      0.456926   1 C  s                 8     -0.434136   1 C  py        
+    24      1.096424   5 H  s                52     -0.998543  12 H  s         
+    35     -0.861250   7 H  s                46      0.822773  10 C  px        
+    37      0.682304   8 H  s                 8      0.670154   1 C  py        
+    22     -0.603724   4 H  s                50      0.591988  11 H  s         
+    45      0.574235  10 C  s                32     -0.493720   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.496872D-01
-              MO Center= -2.8D-02, -5.7D-01,  2.2D-02, r^2= 3.3D+00
+ Vector   26  Occ=0.000000D+00  E= 2.590125D-01
+              MO Center= -2.5D-01, -3.0D-02, -1.0D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.624374   6 C  px                8      0.498317   1 C  py        
-     7     -0.486944   1 C  px               27     -0.465850   6 C  px        
-     3      0.432403   1 C  px               21     -0.361441   4 H  s         
-    36     -0.357240   8 H  s                15      0.329616   2 C  s         
-    43      0.328630  10 C  py               32      0.309856   6 C  py        
+    15      2.917748   2 C  s                45     -1.140044  10 C  s         
+     6     -1.074558   1 C  s                47      1.012484  10 C  py        
+     7     -0.994780   1 C  px               30     -0.761112   6 C  s         
+    16     -0.600553   2 C  px                8     -0.561686   1 C  py        
+    46      0.371613  10 C  px               39      0.362824   9 H  s         
+
+ Vector   27  Occ=0.000000D+00  E= 3.470608D-01
+              MO Center=  2.8D-01, -1.2D-01,  8.7D-02, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.811993   2 C  py               16      1.406609   2 C  px        
+     7      1.297732   1 C  px               45     -1.262640  10 C  s         
+    32     -1.238014   6 C  py               47      1.163318  10 C  py        
+    37      1.154659   8 H  s                 6      1.144818   1 C  s         
+    35     -1.101991   7 H  s                18     -0.764819   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.352666D-01
+              MO Center=  1.1D+00, -5.8D-01,  5.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.951964   6 C  s                16     -2.605237   2 C  px        
+    31     -2.470142   6 C  px               15     -2.333997   2 C  s         
+    17      1.310162   2 C  py               18     -1.163820   2 C  pz        
+    32      1.145448   6 C  py               33     -0.986149   6 C  pz        
+     8     -0.860840   1 C  py               46      0.833869  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.490843D-01
+              MO Center= -4.2D-01,  9.9D-02, -1.7D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.582483  10 C  px                8      0.577202   1 C  py        
+     4     -0.456988   1 C  py               42      0.455224  10 C  px        
+    47     -0.377904  10 C  py                9     -0.366674   1 C  pz        
+    23      0.368105   5 H  s                51      0.356173  12 H  s         
+    15     -0.335829   2 C  s                27     -0.291855   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.888456D-01
+              MO Center= -3.4D-01, -5.4D-01,  1.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.051466   1 C  px                3     -0.696586   1 C  px        
+    16      0.620825   2 C  px               32     -0.535415   6 C  py        
+    46     -0.454353  10 C  px               31     -0.416730   6 C  px        
+     6      0.350003   1 C  s                48     -0.345370  10 C  pz        
+    15     -0.332292   2 C  s                27      0.319180   6 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.060072D-01
+              MO Center=  4.0D-01, -1.6D-01,  1.2D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.741934  10 C  py               29     -0.615993   6 C  pz        
+     9      0.588316   1 C  pz               33      0.571564   6 C  pz        
+    14     -0.411787   2 C  pz               43     -0.376790  10 C  py        
+    17      0.329505   2 C  py                5     -0.289516   1 C  pz        
+    49     -0.271747  11 H  s                19      0.263327   3 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.208023D-01
+              MO Center=  1.7D-01,  2.9D-01, -1.0D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.777013  10 C  py               16      0.765587   2 C  px        
+     8      0.605953   1 C  py               48      0.606326  10 C  pz        
+    43      0.554647  10 C  py               15     -0.550334   2 C  s         
+     7      0.525750   1 C  px               30     -0.483630   6 C  s         
+    44     -0.478834  10 C  pz               18      0.419931   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.631846D-01
+              MO Center= -2.6D-01,  1.7D-01, -1.2D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.939640  10 C  pz                9     -0.699083   1 C  pz        
+    47      0.636370  10 C  py               44     -0.595641  10 C  pz        
+     8     -0.569512   1 C  py                5      0.437900   1 C  pz        
+    18     -0.362469   2 C  pz               38      0.348934   9 H  s         
+    19     -0.337457   3 H  s                21      0.313393   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.178015D-01
+              MO Center=  5.6D-01, -2.4D-01,  3.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.645439   6 C  pz               17     -0.630506   2 C  py        
+    16      0.602619   2 C  px               30     -0.598129   6 C  s         
+    29     -0.573176   6 C  pz               32      0.563420   6 C  py        
+    28     -0.500372   6 C  py               48     -0.472163  10 C  pz        
+     9     -0.384215   1 C  pz               45      0.330036  10 C  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.453149D-01
+              MO Center=  4.2D-01,  2.1D-02,  1.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.933297   2 C  px               30     -0.713813   6 C  s         
+    13     -0.628933   2 C  py               17      0.619961   2 C  py        
+    47      0.592078  10 C  py                8      0.539884   1 C  py        
+     9     -0.501187   1 C  pz               34      0.445598   7 H  s         
+     6      0.418783   1 C  s                33     -0.419452   6 C  pz        
+
+ Vector   36  Occ=0.000000D+00  E= 8.547037D-01
+              MO Center=  9.1D-01, -4.2D-01,  4.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.651001   1 C  px               36     -0.649763   8 H  s         
+    12     -0.607247   2 C  px               16      0.537048   2 C  px        
+    17      0.499257   2 C  py               31      0.463552   6 C  px        
+    34     -0.426857   7 H  s                30      0.421895   6 C  s         
+    27     -0.384704   6 C  px               33      0.322034   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.813705D-01
+              MO Center= -1.3D-01, -4.4D-01,  2.5D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.563474   2 C  pz                9     -0.968602   1 C  pz        
+    30     -0.878903   6 C  s                16      0.866632   2 C  px        
+    45      0.760705  10 C  s                46     -0.688729  10 C  px        
+    17     -0.667583   2 C  py               14     -0.658714   2 C  pz        
+     7     -0.566138   1 C  px               47     -0.545517  10 C  py        
+
+ Vector   38  Occ=0.000000D+00  E= 9.311344D-01
+              MO Center= -1.8D-01, -6.5D-02, -6.5D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.213733   1 C  py               16      1.173038   2 C  px        
+    17     -1.165297   2 C  py               48      1.012084  10 C  pz        
+    30     -0.878518   6 C  s                46     -0.792069  10 C  px        
+     9      0.728055   1 C  pz               22     -0.704917   4 H  s         
+    47      0.701316  10 C  py               50     -0.686420  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.840870D-01
+              MO Center= -6.9D-01, -5.0D-02, -2.7D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.866110   2 C  px               30     -0.796258   6 C  s         
+    18      0.720564   2 C  pz                9     -0.616733   1 C  pz        
+    20     -0.605415   3 H  s                19      0.555581   3 H  s         
+     8      0.541113   1 C  py               17     -0.520157   2 C  py        
+    21      0.484427   4 H  s                38      0.460261   9 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.957240D-01
+              MO Center=  2.4D-01,  1.6D-01, -1.0D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.488440  10 C  px               17     -1.015042   2 C  py        
+    16     -0.996322   2 C  px               52     -0.933675  12 H  s         
+     6     -0.826407   1 C  s                 9     -0.747558   1 C  pz        
+     8      0.728690   1 C  py               42     -0.709015  10 C  px        
+    37     -0.704423   8 H  s                45      0.678181  10 C  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.044671D+00
+              MO Center= -6.7D-01, -7.3D-02, -2.6D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.868297   3 H  s                18      0.669707   2 C  pz        
+    19     -0.647321   3 H  s                50     -0.538374  11 H  s         
+    21      0.529144   4 H  s                37     -0.525789   8 H  s         
+    22     -0.519624   4 H  s                39      0.509767   9 H  s         
+    31      0.491366   6 C  px               49      0.479680  11 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.059028D+00
+              MO Center=  6.6D-01, -4.6D-01,  4.4D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.403909   6 C  py               37     -1.256148   8 H  s         
+    35      1.228931   7 H  s                31      0.941707   6 C  px        
+    46     -0.822382  10 C  px               22      0.750777   4 H  s         
+    28     -0.685614   6 C  py                8     -0.622180   1 C  py        
+    33     -0.552919   6 C  pz               52      0.552899  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.087672D+00
+              MO Center= -2.5D-01, -2.4D-01, -1.7D-02, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.812928   5 H  s                51     -0.696953  12 H  s         
+    24     -0.627298   5 H  s                46      0.516882  10 C  px        
+    16     -0.489197   2 C  px               17     -0.470178   2 C  py        
+    52      0.465836  12 H  s                32     -0.429295   6 C  py        
+    39     -0.399525   9 H  s                31     -0.387713   6 C  px        
+
+ Vector   44  Occ=0.000000D+00  E= 1.089724D+00
+              MO Center= -6.5D-01,  4.8D-01, -5.7D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.096282   9 H  s                50     -0.861041  11 H  s         
+    22      0.829096   4 H  s                20     -0.796053   3 H  s         
+    38     -0.685844   9 H  s                49      0.600557  11 H  s         
+     9     -0.555880   1 C  pz               21     -0.553649   4 H  s         
+    48      0.540597  10 C  pz               47      0.431828  10 C  py        
+
+ Vector   45  Occ=0.000000D+00  E= 1.119252D+00
+              MO Center=  3.4D-02, -2.3D-01,  1.3D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.050415   5 H  s                23     -0.741510   5 H  s         
+    51     -0.734002  12 H  s                52      0.708433  12 H  s         
+    35     -0.612831   7 H  s                30      0.584928   6 C  s         
+     6     -0.502339   1 C  s                37     -0.472918   8 H  s         
+    31      0.432007   6 C  px               16     -0.422948   2 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.151367D+00
+              MO Center=  5.2D-02,  4.7D-01, -3.1D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.067016  10 C  py               52     -0.940520  12 H  s         
+    16     -0.919294   2 C  px               17      0.879316   2 C  py        
+    31     -0.731502   6 C  px                6     -0.646536   1 C  s         
+    18     -0.635307   2 C  pz               50     -0.611054  11 H  s         
+    46      0.585000  10 C  px               37      0.580165   8 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.168322D+00
+              MO Center= -1.0D-01, -2.9D-01,  1.5D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.512014   2 C  px               30     -1.524833   6 C  s         
+    31      1.336269   6 C  px               17     -1.189207   2 C  py        
+    18      1.066522   2 C  pz               45      0.899886  10 C  s         
+     8      0.825901   1 C  py               35     -0.687312   7 H  s         
+    12     -0.603563   2 C  px               15      0.597609   2 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.431217D+00
+              MO Center=  5.0D-01, -3.4D-01,  2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.346496   6 C  s                26     -1.264338   6 C  s         
+    11     -0.926805   2 C  s                15      0.893090   2 C  s         
+    16     -0.866263   2 C  px               37     -0.632921   8 H  s         
+    35     -0.607638   7 H  s                 2     -0.552740   1 C  s         
+    45      0.553607  10 C  s                41     -0.523001  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.520084D+00
+              MO Center=  6.7D-01, -4.5D-01,  3.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.134546   2 C  py               16      2.288474   2 C  px        
+    32     -2.268610   6 C  py               45     -1.668482  10 C  s         
+    31     -1.477813   6 C  px               18     -1.362694   2 C  pz        
+     6      1.333840   1 C  s                33      1.046953   6 C  pz        
+     7      0.839891   1 C  px               35     -0.826508   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.758155D+00
+              MO Center=  4.1D-01, -2.6D-01,  1.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.636222   6 C  s                 6     -2.266052   1 C  s         
+    16     -1.856494   2 C  px               45     -1.758930  10 C  s         
+    15     -1.627164   2 C  s                26     -1.279031   6 C  s         
+     2      1.005345   1 C  s                41      0.966971  10 C  s         
+    31     -0.833238   6 C  px               32      0.742098   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.900984D+00
+              MO Center=  1.6D-01,  1.3D-02,  3.7D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.157776   2 C  s                45     -3.003212  10 C  s         
+    30     -2.450175   6 C  s                 6     -2.182460   1 C  s         
+    11     -1.651194   2 C  s                41      1.061970  10 C  s         
+     2      0.748510   1 C  s                31      0.682674   6 C  px        
+    47      0.588783  10 C  py                7     -0.532997   1 C  px        
+
+ Vector   52  Occ=0.000000D+00  E= 2.049618D+00
+              MO Center= -5.8D-01,  6.6D-02, -1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.344736   1 C  s                45     -3.873204  10 C  s         
+    17      2.224077   2 C  py               16      1.667173   2 C  px        
+     2     -1.561508   1 C  s                41      1.434006  10 C  s         
+    18     -0.869597   2 C  pz                7      0.808696   1 C  px        
+    47      0.788687  10 C  py               32     -0.771655   6 C  py        
 
 
  center of mass
  --------------
- x =  -0.00758734 y =   0.06770241 z =   0.04167741
+ x =   0.16146703 y =  -0.23536454 z =   0.10793227
 
  moments of inertia (a.u.)
  ------------------
-         197.840553344401          -4.601999881541          16.852368740699
-          -4.601999881541         213.509932895092           0.587374876609
-          16.852368740699           0.587374876609         384.722503630917
+         206.793613265202         -23.679077705564         -21.671027661885
+         -23.679077705564         246.280432023916          73.268609740739
+         -21.671027661885          73.268609740739         338.485113404246
 
      Multipole analysis of the density
      ---------------------------------
@@ -58955,19 +96920,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.023965      0.162331      0.162331     -0.348628
-     1   0 1 0     -0.191538     -0.502985     -0.502985      0.814433
-     1   0 0 1     -0.031266     -0.576880     -0.576880      1.122493
+     1   1 0 0     -0.168636     -2.107387     -2.107387      4.046138
+     1   0 1 0      0.047619      3.590710      3.590710     -7.133801
+     1   0 0 1     -0.102199     -1.421108     -1.421108      2.740018
 
-     2   2 0 0    -18.899297    -75.032724    -75.032724    131.166152
-     2   1 1 0      0.175794     -1.480760     -1.480760      3.137314
-     2   1 0 1     -0.093096      5.302432      5.302432    -10.697961
-     2   0 2 0    -19.417995    -69.034256    -69.034256    118.650516
-     2   0 1 1     -0.104193      0.137458      0.137458     -0.379108
-     2   0 0 2    -20.707810    -16.682813    -16.682813     12.657816
+     2   2 0 0    -19.091334    -71.098221    -71.098221    123.105108
+     2   1 1 0      0.432429     -7.326132     -7.326132     15.084693
+     2   1 0 1      0.050721     -6.599108     -6.599108     13.248937
+     2   0 2 0    -19.465575    -59.722597    -59.722597     99.979620
+     2   0 1 1     -0.512410     23.036084     23.036084    -46.584577
+     2   0 0 2    -20.473360    -30.346216    -30.346216     40.219072
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -58988,27 +97014,27 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.443622  -1.227527   0.245870    0.001070  -0.001619  -0.002031
-   2 C      -0.005734   0.265591   0.129187    0.001345  -0.002911  -0.002472
-   3 H      -2.769787  -2.281711  -1.518097   -0.002143  -0.001486  -0.000498
-   4 H      -4.046213   0.031381   0.549946    0.003105  -0.000385  -0.000669
-   5 H      -2.377530  -2.619503   1.777378    0.000448   0.000302  -0.001482
-   6 C       2.332735  -1.307264  -0.180926    0.001079  -0.002942   0.001683
-   7 H       2.498695  -2.726595   1.333428    0.001673   0.003693   0.010248
-   8 H       4.059117  -0.171750  -0.185616    0.000782  -0.001693   0.000505
-   9 H       2.024788  -2.053154  -2.083858   -0.013132   0.018415  -0.000814
-  10 C       0.104189   2.768905   0.008332    0.001610  -0.004045  -0.006699
-  11 H      -1.570880   3.912258   0.212804    0.003320  -0.004884   0.002884
-  12 H       1.907776   3.725277  -0.178264    0.000843  -0.002445  -0.000653
+   1 C      -2.256481  -1.548884   0.355271   -0.000434   0.000845  -0.002812
+   2 C       0.299943  -0.282564   0.263471   -0.001777   0.001604  -0.004010
+   3 H      -2.917338  -2.082539  -1.535243   -0.002186  -0.000885   0.002522
+   4 H      -3.677515  -0.278277   1.140511    0.002752  -0.002781  -0.002716
+   5 H      -2.183246  -3.249285   1.501364    0.000866   0.004922  -0.003504
+   6 C       2.413604  -1.304984   1.134684   -0.001820   0.002002  -0.008308
+   7 H       2.378695  -3.052999   2.171376   -0.003346   0.007867  -0.001620
+   8 H       4.210609  -0.349345   0.910874   -0.001866   0.000857  -0.001823
+   9 H       0.007173   1.421478  -3.097826    0.007188  -0.017240   0.013155
+  10 C       0.378550   2.127617  -1.200851   -0.001058   0.001860   0.002118
+  11 H      -1.017224   3.480621  -0.496752    0.004211   0.000046   0.007472
+  12 H       2.231287   3.029433  -1.169734   -0.002530   0.000903  -0.000473
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
-string: finished bead   2 energy=       -156.367391
+ string: finished bead   2 energy=       -156.367222
  string: running bead                     3
 
                                  NWChem DFT Module
@@ -59018,6 +97044,16 @@ string: finished bead   2 energy=       -156.367391
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -59034,9 +97070,9 @@ string: finished bead   2 energy=       -156.367391
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -59065,7 +97101,7 @@ string: finished bead   2 energy=       -156.367391
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -59077,331 +97113,573 @@ string: finished bead   2 energy=       -156.367391
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    410.8
-   Time prior to 1st pass:    410.8
+   Time after variat. SCF:     70.4
+   Time prior to 1st pass:     70.4
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215280
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.935D+05 #integrals = 8.805D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1148074
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
- Grid integrated density:      31.999964124387
- Requested integration accuracy:   0.10E-05
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3456723494 -2.77D+02  1.09D-03  2.19D-03   411.5
- Grid integrated density:      31.999964224182
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     2   -156.3460666966 -3.94D-04  3.86D-04  1.70D-04   411.9
- Grid integrated density:      31.999964219054
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     3   -156.3460668875 -1.91D-07  2.02D-04  1.85D-04   412.2
- Grid integrated density:      31.999964218467
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     4   -156.3460900051 -2.31D-05  4.01D-05  6.69D-06   412.4
- Grid integrated density:      31.999964218313
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     5   -156.3460908210 -8.16D-07  1.04D-05  3.60D-07   412.7
- Grid integrated density:      31.999964219015
- Requested integration accuracy:   0.10E-05
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3460908720 -5.10D-08  2.07D-06  7.09D-09   413.0
- Grid integrated density:      31.999964218719
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     7   -156.3460908730 -1.01D-09  1.02D-06  9.49D-10   413.3
+ d= 0,ls=0.0,diis     1   -156.3673177504 -2.77D+02  6.48D-04  1.20D-03    70.4
+ d= 0,ls=0.0,diis     2   -156.3674755756 -1.58D-04  2.94D-04  1.95D-04    70.5
+ d= 0,ls=0.0,diis     3   -156.3674895319 -1.40D-05  1.22D-04  8.66D-05    70.5
+ d= 0,ls=0.0,diis     4   -156.3675001454 -1.06D-05  2.21D-05  1.12D-06    70.5
+ d= 0,ls=0.0,diis     5   -156.3675002396 -9.42D-08  9.09D-06  4.20D-07    70.6
 
 
-         Total DFT energy =     -156.346090873021
-      One electron energy =     -447.236969589511
-           Coulomb energy =      194.895717130064
-    Exchange-Corr. energy =      -24.609094528354
- Nuclear repulsion energy =      120.604256114781
+         Total DFT energy =     -156.367500239631
+      One electron energy =     -447.337529508021
+           Coulomb energy =      194.964008711936
+    Exchange-Corr. energy =      -24.643331231066
+ Nuclear repulsion energy =      120.649351787520
 
- Numeric. integr. density =       31.999964218719
+ Numeric. integr. density =       32.000003683288
 
-     Total iterative time =      2.5s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009366D+01
-              MO Center=  5.0D-02,  1.5D+00, -2.3D-02, r^2= 3.0D-02
+ Vector    1  Occ=2.000000D+00  E=-1.012430D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.3D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985326  10 C  s         
+    10      0.985413   2 C  s                11      0.110350   2 C  s         
+    15     -0.097296   2 C  s                30      0.034313   6 C  s         
+     1     -0.026810   1 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.150071D-01
-              MO Center=  7.7D-02,  4.8D-02,  1.0D-02, r^2= 1.7D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011069D+01
+              MO Center= -1.2D+00, -8.1D-01,  1.8D-01, r^2= 5.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.343955   2 C  s                30      0.255253   6 C  s         
-     6      0.210479   1 C  s                45      0.181337  10 C  s         
-    11      0.168243   2 C  s                10     -0.163567   2 C  s         
+     1      0.984346   1 C  s                 2      0.112657   1 C  s         
+     6     -0.096223   1 C  s                40     -0.057277  10 C  s         
+    10      0.025260   2 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.939423D-01
-              MO Center= -5.2D-01, -5.2D-01,  6.8D-02, r^2= 2.6D+00
+ Vector    3  Occ=2.000000D+00  E=-1.010610D+01
+              MO Center=  2.0D-01,  1.1D+00, -6.3D-01, r^2= 5.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.542995   1 C  s                30     -0.349438   6 C  s         
-     1     -0.177035   1 C  s                 2      0.167224   1 C  s         
+    40      0.984346  10 C  s                41      0.112649  10 C  s         
+    45     -0.095829  10 C  s                 1      0.055961   1 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.769599D-01
-              MO Center=  3.1D-01,  4.6D-01,  1.8D-03, r^2= 2.5D+00
+ Vector    4  Occ=2.000000D+00  E=-1.009593D+01
+              MO Center=  1.3D+00, -6.8D-01,  6.0D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.415706  10 C  s                30      0.384486   6 C  s         
-    13     -0.200519   2 C  py               41     -0.172459  10 C  s         
-    40      0.165065  10 C  s         
+    25      0.985116   6 C  s                26      0.106710   6 C  s         
+    30     -0.082410   6 C  s                15      0.026016   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.163007D-01
-              MO Center=  1.1D-01,  3.5D-01,  5.3D-02, r^2= 3.6D+00
+ Vector    5  Occ=2.000000D+00  E=-8.107903D-01
+              MO Center=  1.2D-01, -8.9D-02,  3.6D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.475076   2 C  s                45     -0.269937  10 C  s         
-    30     -0.226390   6 C  s                43     -0.197632  10 C  py        
-     6     -0.187031   1 C  s                27     -0.160179   6 C  px        
-     3      0.150725   1 C  px        
+    15      0.331017   2 C  s                45      0.252913  10 C  s         
+     6      0.227065   1 C  s                30      0.190015   6 C  s         
+    11      0.171186   2 C  s                10     -0.162726   2 C  s         
+    26      0.110519   6 C  s                40     -0.106039  10 C  s         
+    41      0.104725  10 C  s                25     -0.099972   6 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.587944D-01
-              MO Center=  3.0D-01, -1.9D-01,  1.1D-02, r^2= 3.2D+00
+ Vector    6  Occ=2.000000D+00  E=-6.948440D-01
+              MO Center= -5.8D-01, -1.0D-01, -1.0D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.201465   6 C  pz               42     -0.180301  10 C  px        
-    34      0.162606   7 H  s                33      0.152088   6 C  pz        
+     6      0.509284   1 C  s                45     -0.408505  10 C  s         
+     1     -0.166915   1 C  s                 2      0.157879   1 C  s         
+    40      0.133404  10 C  s                41     -0.125248  10 C  s         
+    13     -0.103359   2 C  py               23      0.102444   5 H  s         
+    12     -0.098752   2 C  px               19      0.095001   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.451753D-01
-              MO Center= -1.7D-03,  3.3D-01,  6.0D-02, r^2= 3.3D+00
+ Vector    7  Occ=2.000000D+00  E=-6.804133D-01
+              MO Center=  5.0D-01, -1.4D-01,  1.4D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.238236  10 C  py               13      0.228297   2 C  py        
-     3     -0.187580   1 C  px               27      0.179099   6 C  px        
-    17      0.164668   2 C  py               45     -0.161167  10 C  s         
+    30      0.414395   6 C  s                45     -0.345366  10 C  s         
+     6     -0.214421   1 C  s                26      0.173834   6 C  s         
+    25     -0.165436   6 C  s                12      0.153693   2 C  px        
+    40      0.112620  10 C  s                41     -0.107800  10 C  s         
+    34      0.099111   7 H  s                13     -0.097272   2 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.391404D-01
-              MO Center= -5.1D-02, -1.3D-02, -1.3D-02, r^2= 3.3D+00
+ Vector    8  Occ=2.000000D+00  E=-5.197138D-01
+              MO Center=  4.2D-01, -2.5D-01,  2.0D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.208943  10 C  px               29      0.194729   6 C  pz        
-     4     -0.150057   1 C  py        
+    15      0.468705   2 C  s                30     -0.277365   6 C  s         
+    45     -0.202644  10 C  s                 6     -0.181786   1 C  s         
+    27     -0.177681   6 C  px                3      0.150580   1 C  px        
+    43     -0.146046  10 C  py               11      0.137483   2 C  s         
+    10     -0.133788   2 C  s                36     -0.127242   8 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.930744D-01
-              MO Center= -6.5D-01, -7.9D-01, -8.5D-02, r^2= 2.7D+00
+ Vector    9  Occ=2.000000D+00  E=-4.540215D-01
+              MO Center=  4.2D-01, -2.7D-01,  2.4D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.321308   1 C  pz                9      0.255923   1 C  pz        
-    19     -0.216437   3 H  s                20     -0.201401   3 H  s         
-    29     -0.192213   6 C  pz               33     -0.161573   6 C  pz        
+    28      0.225272   6 C  py                3     -0.164889   1 C  px        
+    34     -0.161909   7 H  s                12      0.146510   2 C  px        
+    32      0.139769   6 C  py               13      0.132310   2 C  py        
+    42      0.132679  10 C  px               35     -0.127858   7 H  s         
+    43     -0.125428  10 C  py               36      0.123269   8 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.721623D-01
-              MO Center= -5.9D-01,  3.4D-02,  1.8D-01, r^2= 3.5D+00
+ Vector   10  Occ=2.000000D+00  E=-4.466353D-01
+              MO Center=  2.3D-01, -1.3D-01,  8.8D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.287284   1 C  py                8      0.227051   1 C  py        
-    42      0.197517  10 C  px               21      0.177476   4 H  s         
-    23     -0.167760   5 H  s                24     -0.165878   5 H  s         
-    22      0.162242   4 H  s                51      0.156303  12 H  s         
-    52      0.156145  12 H  s         
+    27      0.199922   6 C  px                4      0.177056   1 C  py        
+    42     -0.173185  10 C  px               12     -0.168596   2 C  px        
+    51     -0.149985  12 H  s                43     -0.148400  10 C  py        
+    23     -0.146188   5 H  s                30      0.144018   6 C  s         
+     5     -0.129865   1 C  pz               46     -0.127015  10 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.518312D-01
-              MO Center=  5.6D-01, -3.3D-01,  6.5D-02, r^2= 3.0D+00
+ Vector   11  Occ=2.000000D+00  E=-4.390417D-01
+              MO Center= -4.0D-01,  2.9D-01, -3.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.220797   1 C  px               28      0.220348   6 C  py        
-    37      0.216213   8 H  s                36      0.201268   8 H  s         
-    13     -0.192060   2 C  py               32      0.181243   6 C  py        
-    27      0.175626   6 C  px                7      0.166989   1 C  px        
-    43      0.159759  10 C  py        
+    44      0.239703  10 C  pz               38     -0.168879   9 H  s         
+    48      0.169668  10 C  pz                4      0.153747   1 C  py        
+     5      0.149694   1 C  pz               39     -0.147385   9 H  s         
+    21      0.132229   4 H  s                49      0.128205  11 H  s         
+    22      0.118445   4 H  s                13      0.113758   2 C  py        
 
- Vector   15  Occ=2.000000D+00  E=-3.262962D-01
-              MO Center=  2.5D-01,  1.5D-01,  6.0D-03, r^2= 3.0D+00
+ Vector   12  Occ=2.000000D+00  E=-3.895835D-01
+              MO Center= -8.7D-01, -3.2D-02, -2.9D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.263725   2 C  px               28      0.232902   6 C  py        
-    16      0.194928   2 C  px               32      0.184176   6 C  py        
-    27     -0.175749   6 C  px               50      0.174254  11 H  s         
-     3     -0.162052   1 C  px               42     -0.158977  10 C  px        
-    49      0.152427  11 H  s         
+     5      0.283048   1 C  pz                9      0.225297   1 C  pz        
+    19     -0.194657   3 H  s                44     -0.189533  10 C  pz        
+    20     -0.178359   3 H  s                21      0.154007   4 H  s         
+    48     -0.151183  10 C  pz               38      0.144138   9 H  s         
+    43     -0.143714  10 C  py               49     -0.142532  11 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.350447D-01
-              MO Center=  4.8D-02,  6.7D-01, -2.5D-02, r^2= 2.1D+00
+ Vector   13  Occ=2.000000D+00  E=-3.716101D-01
+              MO Center= -3.2D-01, -5.7D-01,  2.8D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.374786  10 C  pz               44      0.346444  10 C  pz        
-    18      0.318431   2 C  pz               14      0.300864   2 C  pz        
+     4      0.215249   1 C  py               23     -0.200340   5 H  s         
+    27     -0.192061   6 C  px               24     -0.185784   5 H  s         
+     8      0.174808   1 C  py                3     -0.165519   1 C  px        
+     5     -0.142638   1 C  pz               42      0.143090  10 C  px        
+    36     -0.141902   8 H  s                37     -0.140432   8 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.792703D-02
-              MO Center= -6.6D-02,  5.7D-01, -1.4D-02, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.597632D-01
+              MO Center=  1.9D-01,  5.0D-01, -2.4D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.647492   2 C  pz               48     -0.628159  10 C  pz        
-    20      0.412790   3 H  s                14      0.377974   2 C  pz        
-    44     -0.324477  10 C  pz               39      0.309947   9 H  s         
-    24     -0.159647   5 H  s                 6     -0.152539   1 C  s         
-     9      0.152335   1 C  pz        
+    42      0.270383  10 C  px               12     -0.244785   2 C  px        
+    46      0.225779  10 C  px                3      0.194869   1 C  px        
+    51      0.188263  12 H  s                52      0.188207  12 H  s         
+    27      0.165626   6 C  px               16     -0.153419   2 C  px        
+     7      0.148968   1 C  px               50     -0.132051  11 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.098852D-01
-              MO Center=  3.1D-01, -6.6D-01, -1.3D-01, r^2= 5.2D+00
+ Vector   15  Occ=2.000000D+00  E=-3.346896D-01
+              MO Center=  3.5D-01, -1.9D-01,  1.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.269038   6 C  s                 6      1.040281   1 C  s         
-    39     -0.866352   9 H  s                35     -0.736895   7 H  s         
-    24     -0.656034   5 H  s                20     -0.573700   3 H  s         
-    45      0.508007  10 C  s                37     -0.450282   8 H  s         
-    52     -0.428132  12 H  s                22     -0.418961   4 H  s         
+    13      0.261015   2 C  py               43     -0.220894  10 C  py        
+    17      0.178823   2 C  py               35      0.177353   7 H  s         
+    44      0.177913  10 C  pz               28     -0.167352   6 C  py        
+    47     -0.167426  10 C  py               34      0.160357   7 H  s         
+     3     -0.154995   1 C  px                4     -0.151121   1 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.467518D-01
-              MO Center=  3.4D-01,  7.1D-02,  2.5D-02, r^2= 5.6D+00
+ Vector   16  Occ=2.000000D+00  E=-2.404845D-01
+              MO Center=  6.0D-01, -3.7D-01,  2.8D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.940203   4 H  s                37      0.930374   8 H  s         
-    32     -0.647037   6 C  py               52      0.644020  12 H  s         
-     6     -0.633921   1 C  s                39     -0.628611   9 H  s         
-    35     -0.556507   7 H  s                45     -0.524726  10 C  s         
-    31     -0.486816   6 C  px               47     -0.479201  10 C  py        
+    33      0.325234   6 C  pz               29      0.299341   6 C  pz        
+    18      0.282354   2 C  pz               14      0.274646   2 C  pz        
+    32      0.190043   6 C  py               28      0.179202   6 C  py        
+    39      0.135925   9 H  s                17      0.132758   2 C  py        
+    13      0.131614   2 C  py               20      0.126996   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.695715D-01
-              MO Center= -2.5D-01,  7.3D-01,  1.4D-01, r^2= 5.2D+00
+ Vector   17  Occ=0.000000D+00  E= 4.005550D-02
+              MO Center=  5.1D-01, -3.7D-01,  2.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.026132  11 H  s                52     -0.891791  12 H  s         
-    22      0.849923   4 H  s                46      0.838701  10 C  px        
-     7      0.730724   1 C  px               37     -0.509411   8 H  s         
-    31      0.445944   6 C  px               35      0.419732   7 H  s         
-    24     -0.323039   5 H  s                16      0.303088   2 C  px        
+    18      0.547429   2 C  pz               33     -0.549791   6 C  pz        
+    20      0.341828   3 H  s                32     -0.330416   6 C  py        
+    14      0.328592   2 C  pz               17      0.295659   2 C  py        
+    29     -0.287630   6 C  pz               39      0.272805   9 H  s         
+    22     -0.225350   4 H  s                50     -0.213955  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.790062D-01
-              MO Center= -2.1D-01, -1.0D+00,  8.8D-02, r^2= 4.9D+00
+ Vector   18  Occ=0.000000D+00  E= 1.206187D-01
+              MO Center= -2.3D-01,  4.1D-02, -1.4D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.476379   1 C  s                24     -1.375560   5 H  s         
-    30     -1.179416   6 C  s                39      0.981927   9 H  s         
-    37      0.695267   8 H  s                 8     -0.585899   1 C  py        
-    20     -0.538037   3 H  s                33      0.540250   6 C  pz        
-     9      0.308902   1 C  pz               16      0.209137   2 C  px        
+     6      1.269671   1 C  s                45      1.228081  10 C  s         
+    22     -0.670312   4 H  s                39     -0.663942   9 H  s         
+    24     -0.659096   5 H  s                52     -0.655183  12 H  s         
+    30      0.648769   6 C  s                20     -0.643905   3 H  s         
+    50     -0.630902  11 H  s                37     -0.542473   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.832386D-01
-              MO Center= -1.4D-01, -4.7D-01, -1.6D-01, r^2= 5.6D+00
+ Vector   19  Occ=0.000000D+00  E= 1.577052D-01
+              MO Center= -5.9D-02,  1.7D-01, -1.3D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.152037   1 C  s                20     -1.080423   3 H  s         
-    35      1.060406   7 H  s                33     -0.791898   6 C  pz        
-    45     -0.749088  10 C  s                 9     -0.611812   1 C  pz        
-    52      0.611025  12 H  s                22     -0.570580   4 H  s         
-    39     -0.552831   9 H  s                50      0.442537  11 H  s         
+    52      0.884396  12 H  s                46     -0.812248  10 C  px        
+    24      0.774156   5 H  s                39     -0.668673   9 H  s         
+    50     -0.655629  11 H  s                22     -0.624424   4 H  s         
+    37      0.550636   8 H  s                20     -0.537332   3 H  s         
+     8      0.481137   1 C  py                7     -0.435086   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.017526D-01
-              MO Center=  4.5D-01,  7.4D-01,  1.6D-01, r^2= 5.7D+00
+ Vector   20  Occ=0.000000D+00  E= 1.710516D-01
+              MO Center=  5.7D-01, -5.5D-01,  4.5D-01, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.649845  10 C  s                30     -1.177449   6 C  s         
-    50     -1.012435  11 H  s                52     -0.951316  12 H  s         
-    37      0.889309   8 H  s                35      0.635682   7 H  s         
-    33     -0.494941   6 C  pz               17     -0.466622   2 C  py        
-     6     -0.453463   1 C  s                24      0.425013   5 H  s         
+    35      0.997456   7 H  s                37     -0.976582   8 H  s         
+    24      0.767182   5 H  s                32      0.685401   6 C  py        
+     8      0.644342   1 C  py               52     -0.506335  12 H  s         
+    31      0.412680   6 C  px               46      0.385500  10 C  px        
+    22     -0.382006   4 H  s                33     -0.364500   6 C  pz        
 
- Vector   24  Occ=0.000000D+00  E= 2.110152D-01
-              MO Center= -4.9D-01, -9.4D-01, -1.9D-01, r^2= 4.5D+00
+ Vector   21  Occ=0.000000D+00  E= 1.870514D-01
+              MO Center= -7.4D-01,  1.4D-01, -3.2D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.268432   3 H  s                 9      1.088454   1 C  pz        
-    39     -0.811044   9 H  s                35      0.794688   7 H  s         
-    24     -0.784491   5 H  s                33     -0.736628   6 C  pz        
-    22     -0.578630   4 H  s                15      0.505017   2 C  s         
-    30     -0.492520   6 C  s                37      0.374900   8 H  s         
+     6      1.819956   1 C  s                45     -1.621103  10 C  s         
+    22     -0.878573   4 H  s                39      0.854086   9 H  s         
+    20     -0.820579   3 H  s                50      0.747731  11 H  s         
+    24     -0.737397   5 H  s                52      0.689577  12 H  s         
+     7     -0.281089   1 C  px               48      0.250418  10 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.357891D-01
-              MO Center= -2.2D-01,  2.5D-01,  2.2D-01, r^2= 6.0D+00
+ Vector   22  Occ=0.000000D+00  E= 1.941237D-01
+              MO Center=  2.7D-02, -6.8D-02, -2.1D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.075750   4 H  s                50     -0.947324  11 H  s         
-     8     -0.858101   1 C  py               37     -0.861636   8 H  s         
-    32      0.850526   6 C  py               24     -0.721016   5 H  s         
-    30      0.711321   6 C  s                35      0.684255   7 H  s         
-    46     -0.637485  10 C  px               52      0.615540  12 H  s         
+    30      1.104003   6 C  s                39      0.881308   9 H  s         
+    50     -0.764818  11 H  s                20      0.720612   3 H  s         
+    35     -0.687665   7 H  s                37     -0.683384   8 H  s         
+    48      0.630644  10 C  pz               22     -0.618917   4 H  s         
+    45     -0.523456  10 C  s                 6     -0.498706   1 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.602126D-01
-              MO Center= -1.7D-01, -3.3D-01,  2.2D-02, r^2= 3.6D+00
+ Vector   23  Occ=0.000000D+00  E= 2.013304D-01
+              MO Center=  3.1D-01, -1.2D-01,  3.0D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.868010   2 C  s                 6     -1.137230   1 C  s         
-    31      1.102830   6 C  px               30     -1.046723   6 C  s         
-     7     -0.984726   1 C  px               45     -0.722925  10 C  s         
-    17     -0.710554   2 C  py                8     -0.648099   1 C  py        
-    39      0.383288   9 H  s                37     -0.367076   8 H  s         
+    30      1.477199   6 C  s                35     -0.899535   7 H  s         
+    45     -0.826222  10 C  s                37     -0.813851   8 H  s         
+    22      0.724402   4 H  s                52      0.674513  12 H  s         
+    50      0.658556  11 H  s                 9     -0.616198   1 C  pz        
+     6     -0.581211   1 C  s                20     -0.561371   3 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.421812D-01
-              MO Center=  1.7D-01,  2.6D-01,  3.7D-04, r^2= 4.9D+00
+ Vector   24  Occ=0.000000D+00  E= 2.109149D-01
+              MO Center= -9.0D-01,  2.2D-01, -5.1D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.339820   2 C  px               46     -1.494534  10 C  px        
-    30     -1.333444   6 C  s                52      1.191575  12 H  s         
-     6      1.125372   1 C  s                50     -1.085001  11 H  s         
-    31      1.023974   6 C  px                7      0.918679   1 C  px        
-     8      0.894116   1 C  py               32     -0.889781   6 C  py        
+    20      1.124199   3 H  s                39     -1.009715   9 H  s         
+    50      0.985640  11 H  s                22     -0.900538   4 H  s         
+     9      0.889216   1 C  pz               48     -0.798376  10 C  pz        
+    47     -0.482021  10 C  py                8      0.344840   1 C  py        
+    15      0.287639   2 C  s                45     -0.259903  10 C  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.254107D-01
-              MO Center=  5.7D-02,  1.2D+00, -2.2D-02, r^2= 3.4D+00
+ Vector   25  Occ=0.000000D+00  E= 2.394135D-01
+              MO Center=  2.1D-01, -2.4D-01,  2.6D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.086504   2 C  py               45     -2.971952  10 C  s         
-    47      2.811806  10 C  py               15      2.352120   2 C  s         
-    31     -0.863676   6 C  px                7      0.836517   1 C  px        
-    37      0.629823   8 H  s                22      0.542191   4 H  s         
-     6      0.482211   1 C  s                52     -0.412438  12 H  s         
+    24      1.099025   5 H  s                52     -1.013265  12 H  s         
+    35     -0.867519   7 H  s                46      0.840110  10 C  px        
+    37      0.696244   8 H  s                 8      0.656261   1 C  py        
+    50      0.598229  11 H  s                22     -0.590665   4 H  s         
+    45      0.528184  10 C  s                32     -0.506922   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.498811D-01
-              MO Center= -4.4D-02, -6.1D-01,  4.0D-02, r^2= 3.3D+00
+ Vector   26  Occ=0.000000D+00  E= 2.610053D-01
+              MO Center= -2.3D-01, -1.8D-02, -1.1D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.686030   6 C  px                8      0.561374   1 C  py        
-    27     -0.474068   6 C  px                7     -0.454520   1 C  px        
-     3      0.430199   1 C  px               15      0.363107   2 C  s         
-    21     -0.359059   4 H  s                36     -0.343384   8 H  s         
-     4     -0.310980   1 C  py               43      0.310955  10 C  py        
+    15      2.959172   2 C  s                45     -1.181248  10 C  s         
+     6     -1.054307   1 C  s                47      1.025697  10 C  py        
+     7     -0.988102   1 C  px               30     -0.780177   6 C  s         
+    16     -0.591432   2 C  px                8     -0.579142   1 C  py        
+    48     -0.378327  10 C  pz               46      0.369329  10 C  px        
+
+ Vector   27  Occ=0.000000D+00  E= 3.490540D-01
+              MO Center=  2.7D-01, -1.1D-01,  8.0D-02, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.838258   2 C  py               16      1.433521   2 C  px        
+     7      1.324172   1 C  px               45     -1.277058  10 C  s         
+    32     -1.242693   6 C  py               47      1.180671  10 C  py        
+     6      1.156435   1 C  s                37      1.149221   8 H  s         
+    35     -1.100978   7 H  s                18     -0.771947   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.369577D-01
+              MO Center=  1.1D+00, -5.8D-01,  5.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.963959   6 C  s                16     -2.617011   2 C  px        
+    31     -2.487654   6 C  px               15     -2.329281   2 C  s         
+    17      1.315815   2 C  py               18     -1.193236   2 C  pz        
+    32      1.127966   6 C  py               33     -1.009618   6 C  pz        
+     8     -0.868154   1 C  py               46      0.850563  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.482250D-01
+              MO Center= -4.2D-01,  8.8D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.581131  10 C  px                8      0.576406   1 C  py        
+     4     -0.455889   1 C  py               42      0.447194  10 C  px        
+    47     -0.381876  10 C  py               23      0.372870   5 H  s         
+     9     -0.364571   1 C  pz               51      0.356768  12 H  s         
+    15     -0.341060   2 C  s                27     -0.291239   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.888471D-01
+              MO Center= -3.2D-01, -5.2D-01,  1.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.038641   1 C  px                3     -0.689678   1 C  px        
+    16      0.589212   2 C  px               32     -0.529055   6 C  py        
+    46     -0.467032  10 C  px               31     -0.422026   6 C  px        
+    48     -0.348188  10 C  pz               15     -0.341227   2 C  s         
+     6      0.332636   1 C  s                27      0.309240   6 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.042542D-01
+              MO Center=  4.0D-01, -1.9D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.675457  10 C  py               29     -0.608308   6 C  pz        
+     9      0.584629   1 C  pz               33      0.566446   6 C  pz        
+    14     -0.426128   2 C  pz               43     -0.332815  10 C  py        
+    48      0.299573  10 C  pz                5     -0.288134   1 C  pz        
+    17      0.276208   2 C  py               49     -0.269985  11 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.225398D-01
+              MO Center=  1.7D-01,  3.2D-01, -1.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.819556  10 C  py               16      0.796444   2 C  px        
+     8      0.594234   1 C  py               43      0.582971  10 C  py        
+    48      0.575181  10 C  pz                7      0.551594   1 C  px        
+    15     -0.535958   2 C  s                30     -0.508799   6 C  s         
+    44     -0.466140  10 C  pz               18      0.419754   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.599629D-01
+              MO Center= -2.8D-01,  1.7D-01, -1.3D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.938067  10 C  pz                9     -0.713781   1 C  pz        
+    47      0.616240  10 C  py               44     -0.590184  10 C  pz        
+     8     -0.559298   1 C  py                5      0.442211   1 C  pz        
+    38      0.347999   9 H  s                18     -0.338132   2 C  pz        
+    19     -0.339681   3 H  s                21      0.319472   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.189653D-01
+              MO Center=  6.0D-01, -2.6D-01,  3.2D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.679239   6 C  pz               17      0.618361   2 C  py        
+    29      0.598539   6 C  pz               32     -0.561729   6 C  py        
+    16     -0.544611   2 C  px               30      0.542082   6 C  s         
+    28      0.495162   6 C  py               48      0.449833  10 C  pz        
+     9      0.363483   1 C  pz               14     -0.318665   2 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.480235D-01
+              MO Center=  5.0D-01, -4.4D-02,  1.8D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.950980   2 C  px               30     -0.832633   6 C  s         
+    13     -0.585794   2 C  py                8      0.575102   1 C  py        
+    47      0.560021  10 C  py                9     -0.516525   1 C  pz        
+    17      0.496809   2 C  py               34      0.481086   7 H  s         
+    33     -0.427704   6 C  pz                6      0.417257   1 C  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.554216D-01
+              MO Center=  8.0D-01, -3.5D-01,  3.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.697273   1 C  px               36     -0.630980   8 H  s         
+    12     -0.618034   2 C  px               16      0.611587   2 C  px        
+    17      0.596323   2 C  py               31      0.432859   6 C  px        
+    30      0.377862   6 C  s                34     -0.379031   7 H  s         
+    27     -0.357287   6 C  px               47      0.326473  10 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.844777D-01
+              MO Center= -1.2D-01, -4.3D-01,  2.4D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.576569   2 C  pz                9     -0.972409   1 C  pz        
+    16      0.967915   2 C  px               30     -0.960096   6 C  s         
+    45      0.808302  10 C  s                46     -0.753003  10 C  px        
+    17     -0.746791   2 C  py               14     -0.646192   2 C  pz        
+     7     -0.594412   1 C  px                6      0.557561   1 C  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.298791D-01
+              MO Center= -1.7D-01, -9.6D-02, -5.2D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.207951   1 C  py               17     -1.187636   2 C  py        
+    16      1.143014   2 C  px               48      1.011379  10 C  pz        
+    30     -0.836590   6 C  s                 9      0.767502   1 C  pz        
+    46     -0.761160  10 C  px               22     -0.696787   4 H  s         
+    47      0.681498  10 C  py               50     -0.661064  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.893319D-01
+              MO Center= -6.9D-01, -4.4D-02, -2.6D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.885289   2 C  px               30     -0.789629   6 C  s         
+    18      0.692138   2 C  pz               20     -0.585092   3 H  s         
+     9     -0.575910   1 C  pz               19      0.563452   3 H  s         
+     8      0.525644   1 C  py               17     -0.518312   2 C  py        
+    21      0.498446   4 H  s                38      0.455076   9 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.982795D-01
+              MO Center=  2.5D-01,  1.4D-01, -8.9D-02, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.507082  10 C  px               17     -1.030816   2 C  py        
+    16     -1.005661   2 C  px               52     -0.931906  12 H  s         
+     6     -0.844901   1 C  s                 8      0.743850   1 C  py        
+     9     -0.747153   1 C  pz               37     -0.716750   8 H  s         
+    42     -0.710760  10 C  px               45      0.701156  10 C  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.047024D+00
+              MO Center= -7.2D-01, -7.4D-02, -2.7D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.889654   3 H  s                19     -0.655536   3 H  s         
+    18      0.647011   2 C  pz               22     -0.559332   4 H  s         
+    50     -0.559121  11 H  s                21      0.538296   4 H  s         
+    39      0.511685   9 H  s                37     -0.492082   8 H  s         
+     5     -0.482449   1 C  pz               49      0.479365  11 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.060269D+00
+              MO Center=  7.1D-01, -4.7D-01,  4.4D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.441514   6 C  py               37     -1.281059   8 H  s         
+    35      1.245660   7 H  s                31      0.981506   6 C  px        
+    46     -0.844232  10 C  px               22      0.713488   4 H  s         
+    28     -0.698508   6 C  py                8     -0.631961   1 C  py        
+    33     -0.566484   6 C  pz               52      0.546841  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.089072D+00
+              MO Center= -3.8D-01, -2.6D-01,  1.7D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.845098   5 H  s                24     -0.673288   5 H  s         
+    51     -0.638032  12 H  s                32     -0.508584   6 C  py        
+    17     -0.474332   2 C  py               46      0.452880  10 C  px        
+    21     -0.419026   4 H  s                52      0.416895  12 H  s         
+    49      0.413082  11 H  s                22      0.399406   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.092000D+00
+              MO Center= -5.6D-01,  5.1D-01, -7.3D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.170206   9 H  s                20     -0.858825   3 H  s         
+    50     -0.852364  11 H  s                22      0.770128   4 H  s         
+    38     -0.747822   9 H  s                48      0.555923  10 C  pz        
+    49      0.524799  11 H  s                 9     -0.496173   1 C  pz        
+    19      0.473167   3 H  s                47      0.464476  10 C  py        
+
+ Vector   45  Occ=0.000000D+00  E= 1.120911D+00
+              MO Center=  1.6D-01, -1.4D-01,  9.4D-02, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.005457   5 H  s                52      0.795666  12 H  s         
+    51     -0.780238  12 H  s                23     -0.725069   5 H  s         
+    35     -0.616495   7 H  s                30      0.559255   6 C  s         
+    37     -0.498594   8 H  s                 6     -0.462261   1 C  s         
+    31      0.449983   6 C  px               16     -0.393848   2 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.156781D+00
+              MO Center= -8.2D-02,  4.5D-01, -3.2D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.041879  10 C  py               16     -0.937040   2 C  px        
+    52     -0.890958  12 H  s                17      0.852280   2 C  py        
+     6     -0.691441   1 C  s                31     -0.688842   6 C  px        
+    18     -0.619541   2 C  pz               46      0.616328  10 C  px        
+    50     -0.616872  11 H  s                24      0.590702   5 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.170933D+00
+              MO Center= -8.5D-02, -3.3D-01,  1.7D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.516940   2 C  px               30     -1.524866   6 C  s         
+    31      1.367885   6 C  px               17     -1.201552   2 C  py        
+    18      1.099900   2 C  pz               45      0.894535  10 C  s         
+     8      0.819618   1 C  py               35     -0.708681   7 H  s         
+    12     -0.600888   2 C  px               37     -0.595127   8 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.431144D+00
+              MO Center=  4.9D-01, -3.3D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.338303   6 C  s                26     -1.260783   6 C  s         
+    11     -0.926785   2 C  s                15      0.907205   2 C  s         
+    16     -0.864810   2 C  px               37     -0.631617   8 H  s         
+    35     -0.610417   7 H  s                45      0.569097  10 C  s         
+     2     -0.551476   1 C  s                41     -0.528985  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.524459D+00
+              MO Center=  6.7D-01, -4.4D-01,  3.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.166899   2 C  py               16      2.328435   2 C  px        
+    32     -2.269218   6 C  py               45     -1.692253  10 C  s         
+    31     -1.495524   6 C  px               18     -1.374061   2 C  pz        
+     6      1.345470   1 C  s                33      1.043320   6 C  pz        
+     7      0.861127   1 C  px               35     -0.825085   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.759901D+00
+              MO Center=  4.2D-01, -2.6D-01,  1.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.697130   6 C  s                 6     -2.268423   1 C  s         
+    16     -1.890924   2 C  px               45     -1.755259  10 C  s         
+    15     -1.682389   2 C  s                26     -1.286471   6 C  s         
+     2      0.998737   1 C  s                41      0.959391  10 C  s         
+    31     -0.855122   6 C  px               32      0.729663   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.902843D+00
+              MO Center=  1.4D-01, -2.3D-03,  3.6D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.168423   2 C  s                45     -3.001566  10 C  s         
+    30     -2.425346   6 C  s                 6     -2.274069   1 C  s         
+    11     -1.645669   2 C  s                41      1.059871  10 C  s         
+     2      0.771896   1 C  s                31      0.696056   6 C  px        
+    47      0.582695  10 C  py                7     -0.547964   1 C  px        
+
+ Vector   52  Occ=0.000000D+00  E= 2.051903D+00
+              MO Center= -5.8D-01,  7.6D-02, -1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.360851   1 C  s                45     -3.965360  10 C  s         
+    17      2.270312   2 C  py               16      1.673173   2 C  px        
+     2     -1.554026   1 C  s                41      1.443225  10 C  s         
+    18     -0.902916   2 C  pz                7      0.802660   1 C  px        
+    47      0.802205  10 C  py               32     -0.787234   6 C  py        
 
 
  center of mass
  --------------
- x =  -0.01675926 y =   0.08861737 z =   0.06841740
+ x =   0.16100405 y =  -0.23423118 z =   0.10607103
 
  moments of inertia (a.u.)
  ------------------
-         195.213206628873          -8.903923604360          14.806850540404
-          -8.903923604360         211.091628958048           4.992888606111
-          14.806850540404           4.992888606111         378.877066408461
+         205.954992313526         -24.162672092495         -21.834704395199
+         -24.162672092495         245.603858650900          73.099102664582
+         -21.834704395199          73.099102664582         337.062244293340
 
      Multipole analysis of the density
      ---------------------------------
@@ -59410,19 +97688,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.046065      0.329417      0.329417     -0.704899
-     1   0 1 0     -0.188699     -0.910872     -0.910872      1.633045
-     1   0 0 1     -0.033635     -0.953998     -0.953998      1.874361
+     1   1 0 0     -0.175555     -2.093171     -2.093171      4.010788
+     1   0 1 0      0.049372      3.570098      3.570098     -7.090824
+     1   0 0 1     -0.101108     -1.399445     -1.399445      2.697783
 
-     2   2 0 0    -18.990050    -74.037586    -74.037586    129.085123
-     2   1 1 0      0.350161     -2.935365     -2.935365      6.220892
-     2   1 0 1      0.082724      4.661354      4.661354     -9.239983
-     2   0 2 0    -19.764443    -68.048669    -68.048669    116.332896
-     2   0 1 1     -0.335553      1.451822      1.451822     -3.239198
-     2   0 0 2    -20.637364    -16.840224    -16.840224     13.043083
+     2   2 0 0    -19.040498    -70.886002    -70.886002    122.731505
+     2   1 1 0      0.454393     -7.468139     -7.468139     15.390671
+     2   1 0 1      0.065725     -6.653178     -6.653178     13.372081
+     2   0 2 0    -19.460072    -59.464372    -59.464372     99.468673
+     2   0 1 1     -0.535776     22.996723     22.996723    -46.529222
+     2   0 0 2    -20.452707    -30.309993    -30.309993     40.167279
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -59443,27 +97782,27 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.430700  -1.256052   0.262740    0.002082  -0.003302  -0.004240
-   2 C      -0.022959   0.284836   0.231309    0.004291  -0.007440  -0.010138
-   3 H      -2.801801  -2.163827  -1.575858   -0.003682  -0.002555  -0.000924
-   4 H      -4.017923  -0.028088   0.698768    0.006471  -0.000480  -0.001303
-   5 H      -2.327348  -2.772293   1.664590    0.000486   0.000216  -0.002422
-   6 C       2.321023  -1.240294  -0.123087    0.003232  -0.005894   0.006019
-   7 H       2.459766  -2.778774   1.304336    0.003636   0.003928   0.024674
-   8 H       4.054720  -0.120287   0.024866    0.002659  -0.002257   0.002098
-   9 H       1.801386  -1.452848  -2.158307   -0.030929   0.037892  -0.005148
-  10 C       0.094144   2.769593  -0.043965    0.002890  -0.007195  -0.013958
-  11 H      -1.560009   3.914093   0.202422    0.006897  -0.008997   0.006388
-  12 H       1.917270   3.686569  -0.248437    0.001966  -0.003914  -0.001046
+   1 C      -2.251606  -1.549349   0.353047   -0.000562   0.000846  -0.002750
+   2 C       0.298762  -0.285197   0.250155   -0.002581   0.001787  -0.004516
+   3 H      -2.934331  -2.072630  -1.523384   -0.001707  -0.000380   0.005560
+   4 H      -3.663521  -0.291465   1.154624    0.004506  -0.005007  -0.003915
+   5 H      -2.181635  -3.251479   1.484412    0.000002   0.007018  -0.005071
+   6 C       2.408729  -1.292985   1.138550   -0.002653   0.003588  -0.008326
+   7 H       2.366883  -3.037928   2.172541   -0.003574   0.009168  -0.002738
+   8 H       4.208241  -0.345338   0.923021   -0.002261   0.000067  -0.001520
+   9 H      -0.042504   1.462098  -3.090085    0.006601  -0.014538   0.016367
+  10 C       0.381355   2.122113  -1.199555   -0.000169   0.001067   0.002959
+  11 H      -0.999529   3.466029  -0.485163    0.006451  -0.003711   0.004518
+  12 H       2.233743   3.012391  -1.191364   -0.004052   0.000093  -0.000568
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
-string: finished bead   3 energy=       -156.346091
+ string: finished bead   3 energy=       -156.367500
  string: running bead                     4
 
                                  NWChem DFT Module
@@ -59473,6 +97812,16 @@ string: finished bead   3 energy=       -156.346091
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -59489,9 +97838,9 @@ string: finished bead   3 energy=       -156.346091
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -59520,7 +97869,7 @@ string: finished bead   3 energy=       -156.346091
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -59532,330 +97881,573 @@ string: finished bead   3 energy=       -156.346091
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    414.0
-   Time prior to 1st pass:    414.0
+   Time after variat. SCF:     70.8
+   Time prior to 1st pass:     70.8
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215280
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.948D+05 #integrals = 8.844D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1148074
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
- Grid integrated density:      32.000039681601
- Requested integration accuracy:   0.10E-05
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2892938707 -2.77D+02  1.53D-03  3.12D-03   414.7
- Grid integrated density:      32.000039432055
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     2   -156.2899213744 -6.28D-04  7.28D-04  5.65D-04   415.0
- Grid integrated density:      32.000039430991
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     3   -156.2899322254 -1.09D-05  3.53D-04  5.10D-04   415.3
- Grid integrated density:      32.000039434413
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     4   -156.2899984312 -6.62D-05  7.38D-05  2.20D-05   415.6
- Grid integrated density:      32.000039430472
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     5   -156.2900011148 -2.68D-06  2.49D-05  1.06D-06   415.9
- Grid integrated density:      32.000039429625
- Requested integration accuracy:   0.10E-05
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2900012749 -1.60D-07  5.70D-06  6.55D-08   416.2
- Grid integrated density:      32.000039430285
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     7   -156.2900012843 -9.41D-09  2.37D-06  4.23D-09   416.5
+ d= 0,ls=0.0,diis     1   -156.3676558154 -2.77D+02  8.51D-04  2.11D-03    70.9
+ d= 0,ls=0.0,diis     2   -156.3679328428 -2.77D-04  3.89D-04  3.43D-04    70.9
+ d= 0,ls=0.0,diis     3   -156.3679576531 -2.48D-05  1.58D-04  1.50D-04    71.0
+ d= 0,ls=0.0,diis     4   -156.3679759439 -1.83D-05  2.77D-05  1.63D-06    71.0
+ d= 0,ls=0.0,diis     5   -156.3679760627 -1.19D-07  1.23D-05  7.55D-07    71.0
+ d= 0,ls=0.0,diis     6   -156.3679761620 -9.92D-08  1.84D-06  6.67D-09    71.1
 
 
-         Total DFT energy =     -156.290001284279
-      One electron energy =     -447.361446714409
-           Coulomb energy =      194.912953477275
-    Exchange-Corr. energy =      -24.564462100634
- Nuclear repulsion energy =      120.722954053490
+         Total DFT energy =     -156.367976161984
+      One electron energy =     -447.609855125272
+           Coulomb energy =      195.103864515527
+    Exchange-Corr. energy =      -24.652603655641
+ Nuclear repulsion energy =      120.790618103402
 
- Numeric. integr. density =       32.000039430285
+ Numeric. integr. density =       31.999998052632
 
-     Total iterative time =      2.6s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.008776D+01
-              MO Center=  4.0D-02,  1.5D+00, -7.8D-02, r^2= 2.9D-02
+ Vector    1  Occ=2.000000D+00  E=-1.012393D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.2D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985461  10 C  s         
+    10      0.985442   2 C  s                11      0.110346   2 C  s         
+    15     -0.097441   2 C  s                30      0.034436   6 C  s         
+     1     -0.025837   1 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.260535D-01
-              MO Center=  1.1D-01,  4.7D-02, -1.3D-02, r^2= 1.6D+00
+ Vector    2  Occ=2.000000D+00  E=-1.010977D+01
+              MO Center= -1.2D+00, -8.1D-01,  1.8D-01, r^2= 4.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.381862   2 C  s                30      0.238732   6 C  s         
-     6      0.191287   1 C  s                10     -0.167356   2 C  s         
-    11      0.165355   2 C  s                45      0.158290  10 C  s         
+     1      0.984591   1 C  s                 2      0.112707   1 C  s         
+     6     -0.096448   1 C  s                40     -0.053062  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.974853D-01
-              MO Center= -6.8D-01, -4.8D-01,  9.1D-02, r^2= 2.4D+00
+ Vector    3  Occ=2.000000D+00  E=-1.010487D+01
+              MO Center=  2.0D-01,  1.1D+00, -6.3D-01, r^2= 5.0D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.562351   1 C  s                30     -0.280332   6 C  s         
-     1     -0.183959   1 C  s                 2      0.174048   1 C  s         
+    40      0.984551  10 C  s                41      0.112750  10 C  s         
+    45     -0.096388  10 C  s                 1      0.051752   1 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.717308D-01
-              MO Center=  3.7D-01,  4.9D-01,  2.2D-02, r^2= 2.4D+00
+ Vector    4  Occ=2.000000D+00  E=-1.009563D+01
+              MO Center=  1.3D+00, -6.8D-01,  6.0D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.416030  10 C  s                30      0.400542   6 C  s         
-    13     -0.202085   2 C  py               41     -0.169797  10 C  s         
-    40      0.163819  10 C  s         
+    25      0.985071   6 C  s                26      0.106712   6 C  s         
+    30     -0.082495   6 C  s                15      0.026053   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.212741D-01
-              MO Center=  3.3D-01,  1.5D-01,  8.1D-02, r^2= 3.6D+00
+ Vector    5  Occ=2.000000D+00  E=-8.112816D-01
+              MO Center=  1.1D-01, -8.7D-02,  3.5D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468867   2 C  s                30     -0.276180   6 C  s         
-    45     -0.266668  10 C  s                 6     -0.180421   1 C  s         
-    27     -0.177318   6 C  px               43     -0.166359  10 C  py        
+    15      0.330452   2 C  s                45      0.253352  10 C  s         
+     6      0.228202   1 C  s                30      0.189106   6 C  s         
+    11      0.171373   2 C  s                10     -0.162725   2 C  s         
+    26      0.110321   6 C  s                40     -0.106302  10 C  s         
+    41      0.105042  10 C  s                25     -0.099788   6 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.692153D-01
-              MO Center=  1.4D-01, -1.6D-01, -1.1D-02, r^2= 3.1D+00
+ Vector    6  Occ=2.000000D+00  E=-6.957293D-01
+              MO Center= -5.8D-01, -9.1D-02, -1.1D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.172401  10 C  px               29     -0.169988   6 C  pz        
-    12      0.157891   2 C  px        
+     6      0.505847   1 C  s                45     -0.412491  10 C  s         
+     1     -0.166072   1 C  s                 2      0.157169   1 C  s         
+    40      0.134830  10 C  s                41     -0.126674  10 C  s         
+    13     -0.104583   2 C  py               23      0.102217   5 H  s         
+    12     -0.096833   2 C  px               19      0.094780   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.466200D-01
-              MO Center= -3.0D-02,  2.5D-01,  9.7D-02, r^2= 3.4D+00
+ Vector    7  Occ=2.000000D+00  E=-6.809492D-01
+              MO Center=  4.9D-01, -1.5D-01,  1.5D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.227824  10 C  py               13      0.221412   2 C  py        
-    27      0.186836   6 C  px               45     -0.186706  10 C  s         
-     3     -0.175802   1 C  px               17      0.173887   2 C  py        
+    30      0.414332   6 C  s                45     -0.340594  10 C  s         
+     6     -0.220339   1 C  s                26      0.174000   6 C  s         
+    25     -0.165560   6 C  s                12      0.154639   2 C  px        
+    40      0.111030  10 C  s                41     -0.106263  10 C  s         
+    34      0.099047   7 H  s                15      0.097245   2 C  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.298621D-01
-              MO Center= -4.0D-01,  3.8D-02,  2.0D-02, r^2= 3.2D+00
+ Vector    8  Occ=2.000000D+00  E=-5.205669D-01
+              MO Center=  4.2D-01, -2.5D-01,  2.0D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.223524   1 C  pz               42      0.197582  10 C  px        
-     9      0.172471   1 C  pz               23      0.156980   5 H  s         
+    15      0.467416   2 C  s                30     -0.277965   6 C  s         
+    45     -0.201522  10 C  s                 6     -0.180328   1 C  s         
+    27     -0.176791   6 C  px                3      0.150579   1 C  px        
+    43     -0.146320  10 C  py               11      0.137734   2 C  s         
+    10     -0.133784   2 C  s                36     -0.127470   8 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.911713D-01
-              MO Center= -5.6D-01, -3.9D-01, -9.4D-02, r^2= 3.2D+00
+ Vector    9  Occ=2.000000D+00  E=-4.548332D-01
+              MO Center=  4.3D-01, -2.7D-01,  2.4D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.262009   1 C  pz                9      0.211467   1 C  pz        
-    19     -0.195122   3 H  s                20     -0.182159   3 H  s         
-    29     -0.170743   6 C  pz               43      0.154854  10 C  py        
+    28      0.227625   6 C  py                3     -0.167351   1 C  px        
+    34     -0.163795   7 H  s                12      0.151054   2 C  px        
+    32      0.141235   6 C  py               42      0.139620  10 C  px        
+    13      0.134391   2 C  py               35     -0.128518   7 H  s         
+    29     -0.120962   6 C  pz               36      0.119292   8 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.732672D-01
-              MO Center= -3.8D-01,  8.5D-02,  1.8D-01, r^2= 3.8D+00
+ Vector   10  Occ=2.000000D+00  E=-4.471549D-01
+              MO Center=  2.3D-01, -1.3D-01,  9.2D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.259285   1 C  py               42      0.219842  10 C  px        
-     8      0.206166   1 C  py               23     -0.176114   5 H  s         
-    24     -0.171490   5 H  s                51      0.164168  12 H  s         
-    52      0.159972  12 H  s                21      0.154794   4 H  s         
-    46      0.155463  10 C  px        
+    27      0.205335   6 C  px                4      0.180406   1 C  py        
+    42     -0.171633  10 C  px               12     -0.164331   2 C  px        
+    51     -0.149207  12 H  s                23     -0.147148   5 H  s         
+    43     -0.147820  10 C  py               30      0.143315   6 C  s         
+     5     -0.128255   1 C  pz                8      0.128219   1 C  py        
 
- Vector   14  Occ=2.000000D+00  E=-3.520402D-01
-              MO Center=  3.2D-01, -2.0D-01,  9.7D-02, r^2= 3.2D+00
+ Vector   11  Occ=2.000000D+00  E=-4.385888D-01
+              MO Center= -4.3D-01,  2.9D-01, -3.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.251441   1 C  px               37      0.207404   8 H  s         
-     7      0.195526   1 C  px               27      0.195240   6 C  px        
-    12     -0.189449   2 C  px               36      0.184500   8 H  s         
-    13     -0.160535   2 C  py               28      0.160360   6 C  py        
-    31      0.152487   6 C  px        
+    44      0.237361  10 C  pz               48      0.168482  10 C  pz        
+    38     -0.165456   9 H  s                 5      0.161387   1 C  pz        
+     4      0.148637   1 C  py               39     -0.144797   9 H  s         
+    21      0.131936   4 H  s                49      0.131748  11 H  s         
+    43      0.119789  10 C  py               22      0.118370   4 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.239706D-01
-              MO Center=  3.1D-01, -3.9D-02, -3.0D-02, r^2= 2.9D+00
+ Vector   12  Occ=2.000000D+00  E=-3.892149D-01
+              MO Center= -8.5D-01,  7.2D-03, -3.0D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.237221   6 C  py               12      0.222553   2 C  px        
-    32      0.185614   6 C  py               39     -0.175462   9 H  s         
-    16      0.173715   2 C  px        
+     5      0.278732   1 C  pz                9      0.221791   1 C  pz        
+    44     -0.196865  10 C  pz               19     -0.191312   3 H  s         
+    20     -0.174703   3 H  s                48     -0.156743  10 C  pz        
+    21      0.155460   4 H  s                38      0.146476   9 H  s         
+    49     -0.145872  11 H  s                43     -0.143935  10 C  py        
 
- Vector   16  Occ=2.000000D+00  E=-2.126104D-01
-              MO Center=  2.3D-01,  5.9D-01, -1.4D-01, r^2= 2.3D+00
+ Vector   13  Occ=2.000000D+00  E=-3.718308D-01
+              MO Center= -3.2D-01, -5.6D-01,  2.7D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.382732  10 C  pz               44      0.339470  10 C  pz        
-    18      0.296905   2 C  pz               14      0.251769   2 C  pz        
-    33     -0.217651   6 C  pz               39      0.195990   9 H  s         
-    29     -0.189931   6 C  pz        
+     4      0.217628   1 C  py               23     -0.202419   5 H  s         
+    24     -0.187642   5 H  s                27     -0.186296   6 C  px        
+     8      0.176328   1 C  py                3     -0.159312   1 C  px        
+    42      0.149053  10 C  px                5     -0.145068   1 C  pz        
+    36     -0.139841   8 H  s                37     -0.137643   8 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.464409D-02
-              MO Center= -8.1D-02,  5.2D-01, -1.0D-01, r^2= 2.7D+00
+ Vector   14  Occ=2.000000D+00  E=-3.608708D-01
+              MO Center=  1.9D-01,  4.6D-01, -2.3D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.691241   2 C  pz               48     -0.590689  10 C  pz        
-    20      0.449606   3 H  s                39      0.397283   9 H  s         
-    14      0.383580   2 C  pz               44     -0.297383  10 C  pz        
-    45      0.185190  10 C  s                 6     -0.180308   1 C  s         
-     9      0.164154   1 C  pz        
+    42     -0.266257  10 C  px               12      0.247933   2 C  px        
+    46     -0.222695  10 C  px                3     -0.198937   1 C  px        
+    51     -0.185145  12 H  s                52     -0.183808  12 H  s         
+    27     -0.170684   6 C  px               16      0.156343   2 C  px        
+     7     -0.151691   1 C  px               50      0.127491  11 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 6.385235D-02
-              MO Center=  8.1D-01, -6.4D-01, -5.6D-01, r^2= 2.9D+00
+ Vector   15  Occ=2.000000D+00  E=-3.356081D-01
+              MO Center=  3.6D-01, -2.0D-01,  1.6D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39     -1.089692   9 H  s                30      1.026521   6 C  s         
-    35     -0.552453   7 H  s                33     -0.483126   6 C  pz        
-     6      0.392905   1 C  s                32     -0.311950   6 C  py        
-    24     -0.301996   5 H  s                20     -0.275050   3 H  s         
-    45      0.248082  10 C  s                15      0.246270   2 C  s         
+    13      0.258908   2 C  py               43     -0.222998  10 C  py        
+    35      0.178776   7 H  s                17      0.176113   2 C  py        
+    44      0.172392  10 C  pz               28     -0.170314   6 C  py        
+    47     -0.168854  10 C  py               34      0.162220   7 H  s         
+     3     -0.156221   1 C  px                4     -0.149529   1 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.351547D-01
-              MO Center= -1.1D-01,  2.0D-01,  1.2D-01, r^2= 6.1D+00
+ Vector   16  Occ=2.000000D+00  E=-2.405862D-01
+              MO Center=  6.0D-01, -3.6D-01,  2.8D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.339221   1 C  s                22     -0.951104   4 H  s         
-    37     -0.874657   8 H  s                52     -0.721767  12 H  s         
-    45      0.633089  10 C  s                24     -0.562784   5 H  s         
-    31      0.521925   6 C  px               47      0.504158  10 C  py        
-    50     -0.459472  11 H  s                20     -0.416295   3 H  s         
+    33      0.324474   6 C  pz               29      0.298730   6 C  pz        
+    18      0.279618   2 C  pz               14      0.273056   2 C  pz        
+    32      0.190428   6 C  py               28      0.179209   6 C  py        
+    39      0.136218   9 H  s                17      0.135504   2 C  py        
+    13      0.134139   2 C  py               20      0.126715   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.632388D-01
-              MO Center=  5.1D-01, -7.7D-01,  3.0D-01, r^2= 4.6D+00
+ Vector   17  Occ=0.000000D+00  E= 4.040430D-02
+              MO Center=  5.1D-01, -3.6D-01,  2.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.117547   7 H  s                24      0.923385   5 H  s         
-    37     -0.777356   8 H  s                32      0.735768   6 C  py        
-    33     -0.713961   6 C  pz                8      0.635254   1 C  py        
-    39     -0.604723   9 H  s                50      0.393346  11 H  s         
-    52     -0.314610  12 H  s                 9     -0.308822   1 C  pz        
+    33     -0.550092   6 C  pz               18      0.546724   2 C  pz        
+    20      0.333565   3 H  s                32     -0.331242   6 C  py        
+    14      0.327796   2 C  pz               17      0.297775   2 C  py        
+    29     -0.288125   6 C  pz               39      0.268076   9 H  s         
+    22     -0.233860   4 H  s                50     -0.222848  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.691522D-01
-              MO Center= -7.2D-01,  3.4D-01,  2.5D-01, r^2= 5.0D+00
+ Vector   18  Occ=0.000000D+00  E= 1.215834D-01
+              MO Center= -2.2D-01,  2.4D-02, -1.3D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.000564   4 H  s                50      0.872178  11 H  s         
-    24     -0.846921   5 H  s                52     -0.830172  12 H  s         
-     7      0.795240   1 C  px               46      0.740022  10 C  px        
-     8     -0.486394   1 C  py               31      0.346892   6 C  px        
-    16      0.292865   2 C  px               30     -0.272609   6 C  s         
+     6      1.281290   1 C  s                45      1.228362  10 C  s         
+    24     -0.675659   5 H  s                22     -0.667563   4 H  s         
+    52     -0.667206  12 H  s                30      0.655604   6 C  s         
+    39     -0.655668   9 H  s                20     -0.645677   3 H  s         
+    50     -0.624915  11 H  s                37     -0.547206   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.796579D-01
-              MO Center= -3.0D-01, -6.3D-01, -5.9D-02, r^2= 5.8D+00
+ Vector   19  Occ=0.000000D+00  E= 1.589905D-01
+              MO Center= -1.0D-01,  1.5D-01, -1.4D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.696661   1 C  s                20     -1.152633   3 H  s         
-    30     -0.904790   6 C  s                35      0.856053   7 H  s         
-    24     -0.704185   5 H  s                37      0.573453   8 H  s         
-    45     -0.545909  10 C  s                52      0.508192  12 H  s         
-    33     -0.451190   6 C  pz               22     -0.447608   4 H  s         
+    52      0.884157  12 H  s                46     -0.815647  10 C  px        
+    24      0.761552   5 H  s                39     -0.666258   9 H  s         
+    22     -0.655897   4 H  s                50     -0.648123  11 H  s         
+    20     -0.584873   3 H  s                37      0.541396   8 H  s         
+     8      0.486211   1 C  py                7     -0.452634   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.009628D-01
-              MO Center=  7.6D-01,  6.1D-01,  1.2D-01, r^2= 5.6D+00
+ Vector   20  Occ=0.000000D+00  E= 1.715734D-01
+              MO Center=  5.9D-01, -5.4D-01,  4.4D-01, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.502531   6 C  s                45     -1.470152  10 C  s         
-    37     -1.020453   8 H  s                50      0.958954  11 H  s         
-    52      0.919358  12 H  s                35     -0.761912   7 H  s         
-    15     -0.494166   2 C  s                33      0.468262   6 C  pz        
-    17      0.451296   2 C  py               47     -0.422861  10 C  py        
+    37     -0.995672   8 H  s                35      0.986291   7 H  s         
+    24      0.764439   5 H  s                32      0.685292   6 C  py        
+     8      0.641642   1 C  py               52     -0.512658  12 H  s         
+    31      0.423781   6 C  px               46      0.388378  10 C  px        
+    22     -0.373685   4 H  s                33     -0.356946   6 C  pz        
 
- Vector   24  Occ=0.000000D+00  E= 2.089621D-01
-              MO Center= -1.1D+00, -4.4D-01, -1.4D-01, r^2= 4.5D+00
+ Vector   21  Occ=0.000000D+00  E= 1.882015D-01
+              MO Center= -7.2D-01,  1.6D-01, -3.2D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.319645   3 H  s                 9      1.205238   1 C  pz        
-    45     -0.953440  10 C  s                22     -0.830081   4 H  s         
-    24     -0.819683   5 H  s                50      0.524630  11 H  s         
-    15      0.471454   2 C  s                52      0.452444  12 H  s         
-    18     -0.410185   2 C  pz               39     -0.398566   9 H  s         
+     6      1.812597   1 C  s                45     -1.663900  10 C  s         
+    39      0.874306   9 H  s                22     -0.852469   4 H  s         
+    20     -0.802830   3 H  s                50      0.772922  11 H  s         
+    24     -0.759390   5 H  s                52      0.695932  12 H  s         
+     7     -0.264408   1 C  px               48      0.253052  10 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.393614D-01
-              MO Center= -1.7D-01,  3.2D-01,  2.4D-01, r^2= 6.0D+00
+ Vector   22  Occ=0.000000D+00  E= 1.956846D-01
+              MO Center=  1.3D-01, -1.2D-01, -1.6D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.050025  11 H  s                22     -0.954176   4 H  s         
-    32     -0.853128   6 C  py                8      0.815863   1 C  py        
-    37      0.809824   8 H  s                24      0.781616   5 H  s         
-    35     -0.735476   7 H  s                46      0.717470  10 C  px        
-    52     -0.678877  12 H  s                30     -0.615186   6 C  s         
+    30      1.196473   6 C  s                39      0.845964   9 H  s         
+    35     -0.750327   7 H  s                50     -0.737001  11 H  s         
+    37     -0.716892   8 H  s                20      0.699840   3 H  s         
+    48      0.607655  10 C  pz               22     -0.572258   4 H  s         
+     6     -0.557018   1 C  s                45     -0.556306  10 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.563570D-01
-              MO Center= -3.0D-01, -3.2D-01,  1.1D-01, r^2= 3.6D+00
+ Vector   23  Occ=0.000000D+00  E= 2.016059D-01
+              MO Center=  2.1D-01, -7.3D-02,  2.5D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.857058   2 C  s                 6     -1.228767   1 C  s         
-    31      1.033828   6 C  px                7     -1.016166   1 C  px        
-    30     -0.860223   6 C  s                45     -0.721177  10 C  s         
-    17     -0.704021   2 C  py                8     -0.683059   1 C  py        
-    37     -0.377884   8 H  s                50      0.369247  11 H  s         
+    30      1.411327   6 C  s                35     -0.859789   7 H  s         
+    37     -0.776640   8 H  s                45     -0.772619  10 C  s         
+    22      0.762385   4 H  s                50      0.703906  11 H  s         
+     9     -0.637549   1 C  pz               52      0.640222  12 H  s         
+    48     -0.585676  10 C  pz                6     -0.580926   1 C  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.444108D-01
-              MO Center=  2.8D-01,  2.6D-01, -3.6D-03, r^2= 4.7D+00
+ Vector   24  Occ=0.000000D+00  E= 2.112180D-01
+              MO Center= -9.2D-01,  2.2D-01, -4.9D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.346787   2 C  px               46     -1.451026  10 C  px        
-    30     -1.443659   6 C  s                52      1.167892  12 H  s         
-    31      1.131370   6 C  px                6      1.054655   1 C  s         
-    50     -1.034250  11 H  s                32     -0.970805   6 C  py        
-     8      0.865166   1 C  py                7      0.840852   1 C  px        
+    20      1.121451   3 H  s                39     -1.004631   9 H  s         
+    50      0.990285  11 H  s                22     -0.932163   4 H  s         
+     9      0.887175   1 C  pz               48     -0.798654  10 C  pz        
+    47     -0.472530  10 C  py                8      0.369123   1 C  py        
+    15      0.264190   2 C  s                 7     -0.247870   1 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 4.158518D-01
-              MO Center=  6.2D-02,  1.2D+00, -5.8D-02, r^2= 3.4D+00
+ Vector   25  Occ=0.000000D+00  E= 2.405835D-01
+              MO Center=  2.2D-01, -2.4D-01,  2.4D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.025444   2 C  py               45     -2.895483  10 C  s         
-    47      2.691444  10 C  py               15      2.210817   2 C  s         
-    31     -0.907719   6 C  px                7      0.802504   1 C  px        
-    37      0.649294   8 H  s                22      0.488937   4 H  s         
-     6      0.462929   1 C  s                30      0.428158   6 C  s         
+    24      1.097966   5 H  s                52     -1.027285  12 H  s         
+    35     -0.866628   7 H  s                46      0.854522  10 C  px        
+    37      0.709255   8 H  s                 8      0.643318   1 C  py        
+    50      0.595994  11 H  s                22     -0.574983   4 H  s         
+    32     -0.516261   6 C  py                7     -0.511078   1 C  px        
 
- Vector   29  Occ=0.000000D+00  E= 6.484800D-01
-              MO Center= -1.0D-01, -5.5D-01,  4.9D-02, r^2= 3.3D+00
+ Vector   26  Occ=0.000000D+00  E= 2.620334D-01
+              MO Center= -2.3D-01, -7.1D-03, -1.1D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.647566   6 C  px                8      0.587522   1 C  py        
-    27     -0.477736   6 C  px                7     -0.415592   1 C  px        
-     3      0.411354   1 C  px               21     -0.363571   4 H  s         
-    43      0.336615  10 C  py                4     -0.324402   1 C  py        
-    36     -0.312957   8 H  s                23      0.302726   5 H  s         
+    15      2.986722   2 C  s                45     -1.207400  10 C  s         
+     6     -1.040597   1 C  s                47      1.032482  10 C  py        
+     7     -0.979815   1 C  px               30     -0.791963   6 C  s         
+     8     -0.592617   1 C  py               16     -0.584437   2 C  px        
+    48     -0.393308  10 C  pz               46      0.363203  10 C  px        
+
+ Vector   27  Occ=0.000000D+00  E= 3.504858D-01
+              MO Center=  2.5D-01, -1.1D-01,  7.7D-02, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.859429   2 C  py               16      1.446556   2 C  px        
+     7      1.344136   1 C  px               45     -1.283422  10 C  s         
+    32     -1.241631   6 C  py               47      1.193273  10 C  py        
+     6      1.164116   1 C  s                37      1.142434   8 H  s         
+    35     -1.100164   7 H  s                18     -0.778858   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.382747D-01
+              MO Center=  1.1D+00, -5.7D-01,  5.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.967989   6 C  s                16     -2.622487   2 C  px        
+    31     -2.495971   6 C  px               15     -2.324903   2 C  s         
+    17      1.316177   2 C  py               18     -1.218724   2 C  pz        
+    32      1.115201   6 C  py               33     -1.035723   6 C  pz        
+     8     -0.872446   1 C  py               46      0.862482  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.476224D-01
+              MO Center= -4.2D-01,  8.0D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.582632  10 C  px                8      0.576614   1 C  py        
+     4     -0.455444   1 C  py               42      0.442109  10 C  px        
+    47     -0.379664  10 C  py               23      0.376096   5 H  s         
+     9     -0.362128   1 C  pz               51      0.357484  12 H  s         
+    15     -0.342248   2 C  s                27     -0.290368   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.891085D-01
+              MO Center= -2.9D-01, -4.9D-01,  1.6D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.027905   1 C  px                3     -0.682717   1 C  px        
+    16      0.557147   2 C  px               32     -0.527204   6 C  py        
+    46     -0.474597  10 C  px               31     -0.428539   6 C  px        
+    48     -0.350331  10 C  pz               15     -0.340159   2 C  s         
+     6      0.316435   1 C  s                27      0.300126   6 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.026578D-01
+              MO Center=  3.9D-01, -2.0D-01,  1.6D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.625295  10 C  py               29     -0.598272   6 C  pz        
+     9      0.577976   1 C  pz               33      0.557224   6 C  pz        
+    14     -0.434015   2 C  pz               48      0.357750  10 C  pz        
+    43     -0.304610  10 C  py                5     -0.285154   1 C  pz        
+    49     -0.268894  11 H  s                19      0.263395   3 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.234503D-01
+              MO Center=  1.6D-01,  3.3D-01, -1.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.839743  10 C  py               16      0.815332   2 C  px        
+    43      0.597736  10 C  py                8      0.585206   1 C  py        
+     7      0.574869   1 C  px               48      0.552273  10 C  pz        
+    15     -0.527932   2 C  s                30     -0.521806   6 C  s         
+    44     -0.451836  10 C  pz               18      0.416816   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.582172D-01
+              MO Center= -3.0D-01,  1.6D-01, -1.3D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.933399  10 C  pz                9     -0.735199   1 C  pz        
+    47      0.594486  10 C  py               44     -0.581518  10 C  pz        
+     8     -0.550313   1 C  py                5      0.449630   1 C  pz        
+    38      0.344168   9 H  s                19     -0.341498   3 H  s         
+    21      0.325615   4 H  s                18     -0.303135   2 C  pz        
+
+ Vector   34  Occ=0.000000D+00  E= 8.198461D-01
+              MO Center=  6.4D-01, -2.8D-01,  3.3D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.718282   6 C  pz               29     -0.627804   6 C  pz        
+    17     -0.587656   2 C  py               32      0.552810   6 C  py        
+    28     -0.484212   6 C  py               16      0.463807   2 C  px        
+    30     -0.456584   6 C  s                48     -0.424719  10 C  pz        
+    14      0.335541   2 C  pz                9     -0.323164   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.500453D-01
+              MO Center=  6.2D-01, -1.6D-01,  2.5D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30     -0.922973   6 C  s                16      0.908937   2 C  px        
+     8      0.583397   1 C  py               13     -0.527561   2 C  py        
+    34      0.529438   7 H  s                47      0.513446  10 C  py        
+     9     -0.506683   1 C  pz               33     -0.423755   6 C  pz        
+    46     -0.406927  10 C  px                6      0.396611   1 C  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.556382D-01
+              MO Center=  6.4D-01, -2.5D-01,  2.7D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.738586   1 C  px               16      0.711914   2 C  px        
+    17      0.690331   2 C  py               12     -0.624397   2 C  px        
+    36     -0.592700   8 H  s                47      0.427378  10 C  py        
+    31      0.397266   6 C  px               48     -0.353388  10 C  pz        
+     8      0.324127   1 C  py               27     -0.317165   6 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.872998D-01
+              MO Center= -1.2D-01, -4.0D-01,  2.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.569753   2 C  pz               16      1.110051   2 C  px        
+    30     -1.063787   6 C  s                 9     -0.974246   1 C  pz        
+    45      0.854097  10 C  s                46     -0.828618  10 C  px        
+    17     -0.820068   2 C  py               14     -0.618313   2 C  pz        
+     7     -0.613082   1 C  px                6      0.600326   1 C  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.288040D-01
+              MO Center= -1.6D-01, -1.1D-01, -4.4D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.184559   1 C  py               17     -1.178723   2 C  py        
+    16      1.081864   2 C  px               48      1.018651  10 C  pz        
+     9      0.823964   1 C  pz               30     -0.765755   6 C  s         
+    46     -0.717520  10 C  px               22     -0.684262   4 H  s         
+    18     -0.676599   2 C  pz               47      0.673622  10 C  py        
+
+ Vector   39  Occ=0.000000D+00  E= 9.923638D-01
+              MO Center= -6.7D-01, -1.6D-03, -2.7D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.941488   2 C  px               30     -0.791306   6 C  s         
+    18      0.641279   2 C  pz               19      0.561069   3 H  s         
+    20     -0.542310   3 H  s                21      0.505032   4 H  s         
+     9     -0.498333   1 C  pz                8      0.485583   1 C  py        
+    17     -0.479652   2 C  py               38      0.462178   9 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 1.000003D+00
+              MO Center=  2.3D-01,  8.9D-02, -5.9D-02, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.500017  10 C  px               17     -1.063156   2 C  py        
+    16     -0.966669   2 C  px               52     -0.916881  12 H  s         
+     6     -0.844454   1 C  s                 8      0.781961   1 C  py        
+     9     -0.762816   1 C  pz               37     -0.732752   8 H  s         
+    45      0.728654  10 C  s                24      0.703785   5 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.048622D+00
+              MO Center= -7.6D-01, -5.8D-02, -2.8D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.896045   3 H  s                19     -0.659141   3 H  s         
+    18      0.631756   2 C  pz               22     -0.590798   4 H  s         
+    50     -0.579579  11 H  s                21      0.544734   4 H  s         
+    39      0.519563   9 H  s                 5     -0.485917   1 C  pz        
+    49      0.483869  11 H  s                37     -0.449223   8 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.060757D+00
+              MO Center=  7.6D-01, -4.8D-01,  4.5D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.472920   6 C  py               37     -1.300402   8 H  s         
+    35      1.262746   7 H  s                31      1.010587   6 C  px        
+    46     -0.853042  10 C  px               28     -0.709782   6 C  py        
+    22      0.674460   4 H  s                 8     -0.633804   1 C  py        
+    33     -0.577789   6 C  pz               52      0.537552  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.090010D+00
+              MO Center= -4.6D-01, -2.0D-01,  2.1D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.827829   5 H  s                24     -0.672290   5 H  s         
+    51     -0.591475  12 H  s                22      0.528456   4 H  s         
+    32     -0.526043   6 C  py               49      0.492185  11 H  s         
+    21     -0.481363   4 H  s                17     -0.469623   2 C  py        
+    50     -0.470690  11 H  s                52      0.394167  12 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.092822D+00
+              MO Center= -5.3D-01,  4.4D-01, -7.5D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.162596   9 H  s                20     -0.870742   3 H  s         
+    50     -0.826504  11 H  s                38     -0.757081   9 H  s         
+    22      0.712978   4 H  s                48      0.542387  10 C  pz        
+    19      0.508801   3 H  s                47      0.467022  10 C  py        
+    49      0.465934  11 H  s                44     -0.462106  10 C  pz        
+
+ Vector   45  Occ=0.000000D+00  E= 1.121562D+00
+              MO Center=  2.6D-01, -6.1D-02,  6.1D-02, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.965415   5 H  s                52      0.866596  12 H  s         
+    51     -0.814754  12 H  s                23     -0.709625   5 H  s         
+    35     -0.615943   7 H  s                30      0.532032   6 C  s         
+    37     -0.521681   8 H  s                31      0.468879   6 C  px        
+     6     -0.427101   1 C  s                32     -0.385839   6 C  py        
+
+ Vector   46  Occ=0.000000D+00  E= 1.160738D+00
+              MO Center= -2.3D-01,  4.4D-01, -3.5D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.000600  10 C  py               52     -0.859497  12 H  s         
+    16     -0.829317   2 C  px               17      0.761682   2 C  py        
+     6     -0.708414   1 C  s                24      0.649924   5 H  s         
+    46      0.636784  10 C  px               50     -0.605359  11 H  s         
+    31     -0.583463   6 C  px               49      0.578885  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.172509D+00
+              MO Center= -2.3D-02, -3.6D-01,  2.1D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.567739   2 C  px               30     -1.552262   6 C  s         
+    31      1.418087   6 C  px               17     -1.247675   2 C  py        
+    18      1.156681   2 C  pz               45      0.877232  10 C  s         
+     8      0.794426   1 C  py               35     -0.740805   7 H  s         
+    37     -0.633034   8 H  s                12     -0.611237   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.430595D+00
+              MO Center=  4.9D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.327550   6 C  s                26     -1.257256   6 C  s         
+    11     -0.926981   2 C  s                15      0.918573   2 C  s         
+    16     -0.857511   2 C  px               37     -0.629314   8 H  s         
+    35     -0.612638   7 H  s                45      0.579148  10 C  s         
+     2     -0.549894   1 C  s                41     -0.534910  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.527583D+00
+              MO Center=  6.6D-01, -4.3D-01,  3.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.190330   2 C  py               16      2.353395   2 C  px        
+    32     -2.265616   6 C  py               45     -1.696306  10 C  s         
+    31     -1.509525   6 C  px               18     -1.381119   2 C  pz        
+     6      1.355799   1 C  s                33      1.035933   6 C  pz        
+     7      0.878461   1 C  px               35     -0.819429   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.760353D+00
+              MO Center=  4.2D-01, -2.6D-01,  1.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.749770   6 C  s                 6     -2.248713   1 C  s         
+    16     -1.905964   2 C  px               45     -1.759311  10 C  s         
+    15     -1.733845   2 C  s                26     -1.294582   6 C  s         
+     2      0.989687   1 C  s                41      0.952390  10 C  s         
+    31     -0.879903   6 C  px               32      0.706532   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.905116D+00
+              MO Center=  1.2D-01, -2.0D-02,  3.4D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.165837   2 C  s                45     -2.979855  10 C  s         
+    30     -2.390499   6 C  s                 6     -2.375864   1 C  s         
+    11     -1.640346   2 C  s                41      1.051598  10 C  s         
+     2      0.802225   1 C  s                31      0.700845   6 C  px        
+    47      0.571555  10 C  py                7     -0.564494   1 C  px        
+
+ Vector   52  Occ=0.000000D+00  E= 2.052859D+00
+              MO Center= -5.7D-01,  9.0D-02, -1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.355587   1 C  s                45     -4.049394  10 C  s         
+    17      2.308969   2 C  py               16      1.675167   2 C  px        
+     2     -1.544170   1 C  s                41      1.454005  10 C  s         
+    18     -0.935080   2 C  pz               47      0.812166  10 C  py        
+    32     -0.804779   6 C  py                7      0.795306   1 C  px        
 
 
  center of mass
  --------------
- x =  -0.02292611 y =   0.10496549 z =   0.06487859
+ x =   0.15997899 y =  -0.23273555 z =   0.10444702
 
  moments of inertia (a.u.)
  ------------------
-         194.001015723955         -11.675064177836          11.697495488103
-         -11.675064177836         210.490156748986          11.772831109902
-          11.697495488103          11.772831109902         375.783829835108
+         205.815112095039         -24.484758720703         -22.047863163981
+         -24.484758720703         245.227449889546          73.200221149457
+         -22.047863163981          73.200221149457         336.230509712842
 
      Multipole analysis of the density
      ---------------------------------
@@ -59864,19 +98456,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.093349      0.477023      0.477023     -1.047396
-     1   0 1 0     -0.215916     -1.300976     -1.300976      2.386037
-     1   0 0 1      0.018784     -0.877478     -0.877478      1.773739
+     1   1 0 0     -0.180178     -2.069699     -2.069699      3.959219
+     1   0 1 0      0.052397      3.540871      3.540871     -7.029346
+     1   0 0 1     -0.099009     -1.381939     -1.381939      2.664869
 
-     2   2 0 0    -19.142535    -73.461607    -73.461607    127.780680
-     2   1 1 0      0.535528     -3.945871     -3.945871      8.427270
-     2   1 0 1      0.315944      3.751771      3.751771     -7.187598
-     2   0 2 0    -20.232672    -67.563462    -67.563462    114.894251
-     2   0 1 1     -0.609462      3.458757      3.458757     -7.526976
-     2   0 0 2    -20.752573    -17.174602    -17.174602     13.596631
+     2   2 0 0    -19.004177    -70.707968    -70.707968    122.411758
+     2   1 1 0      0.464513     -7.564404     -7.564404     15.593322
+     2   1 0 1      0.083676     -6.721050     -6.721050     13.525775
+     2   0 2 0    -19.453516    -59.367214    -59.367214     99.280912
+     2   0 1 1     -0.566211     23.038499     23.038499    -46.643208
+     2   0 0 2    -20.434038    -30.347238    -30.347238     40.260437
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -59897,27 +98550,27 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.423439  -1.277610   0.268537    0.002484  -0.004478  -0.004858
-   2 C      -0.023972   0.285837   0.230769    0.013743  -0.019893  -0.026098
-   3 H      -2.874968  -2.050348  -1.609743   -0.003208  -0.001885  -0.000660
-   4 H      -3.977488  -0.073122   0.853124    0.007439  -0.000477  -0.001507
-   5 H      -2.274363  -2.887068   1.558488   -0.000522  -0.000772  -0.002270
-   6 C       2.332380  -1.195972  -0.040518    0.010743  -0.010138   0.037880
-   7 H       2.441618  -2.824574   1.320336    0.005409   0.000507   0.034861
-   8 H       4.060981  -0.076951   0.167577    0.004677  -0.001635   0.002870
-   9 H       1.445276  -0.789795  -2.241756   -0.057808   0.061223  -0.027503
-  10 C       0.076445   2.772308  -0.148083    0.003802  -0.006613  -0.021631
-  11 H      -1.550152   3.911842   0.203323    0.010421  -0.011009   0.009813
-  12 H       1.913219   3.668677  -0.341841    0.002820  -0.004830  -0.000897
+   1 C      -2.248038  -1.550312   0.352127   -0.000561   0.000817  -0.002563
+   2 C       0.298339  -0.287904   0.236393   -0.003180   0.001968  -0.004652
+   3 H      -2.951448  -2.058971  -1.514433   -0.001209  -0.000025   0.007598
+   4 H      -3.650334  -0.302713   1.174411    0.005563  -0.006423  -0.004690
+   5 H      -2.178553  -3.257901   1.467947   -0.000693   0.008277  -0.005954
+   6 C       2.403969  -1.284115   1.144263   -0.003142   0.004656  -0.007998
+   7 H       2.356506  -3.028315   2.175702   -0.003568   0.009698  -0.003456
+   8 H       4.206624  -0.343601   0.938527   -0.002465  -0.000539  -0.001212
+   9 H      -0.094022   1.514311  -3.089741    0.005922  -0.012010   0.017746
+  10 C       0.382047   2.120590  -1.200308    0.000780   0.000421   0.003823
+  11 H      -0.983286   3.459490  -0.469127    0.007680  -0.006319   0.001944
+  12 H       2.235830   2.998796  -1.213268   -0.005128  -0.000521  -0.000587
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
-string: finished bead   4 energy=       -156.290001
+ string: finished bead   4 energy=       -156.367976
  string: running bead                     5
 
                                  NWChem DFT Module
@@ -59927,6 +98580,16 @@ string: finished bead   4 energy=       -156.290001
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -59943,9 +98606,9 @@ string: finished bead   4 energy=       -156.290001
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -59974,7 +98637,7 @@ string: finished bead   4 energy=       -156.290001
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -59986,315 +98649,572 @@ string: finished bead   4 energy=       -156.290001
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    417.2
-   Time prior to 1st pass:    417.2
+   Time after variat. SCF:     71.3
+   Time prior to 1st pass:     71.3
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215280
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.952D+05 #integrals = 8.831D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1148074
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2112082841 -2.76D+02  1.72D-03  1.40D-03   417.9
- d= 0,ls=0.0,diis     2   -156.2117210644 -5.13D-04  8.81D-04  1.20D-04   418.2
- d= 0,ls=0.0,diis     3   -156.2116331368  8.79D-05  4.73D-04  8.25D-04   418.5
- d= 0,ls=0.0,diis     4   -156.2117609794 -1.28D-04  5.59D-05  6.45D-06   418.8
- d= 0,ls=0.0,diis     5   -156.2117618397 -8.60D-07  4.39D-05  2.14D-06   419.1
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2117622217 -3.82D-07  9.35D-06  1.03D-07   419.4
- d= 0,ls=0.0,diis     7   -156.2117622386 -1.69D-08  2.33D-06  4.73D-09   419.7
+ d= 0,ls=0.0,diis     1   -156.3683976783 -2.77D+02  9.73D-04  2.73D-03    71.4
+ d= 0,ls=0.0,diis     2   -156.3687544551 -3.57D-04  4.52D-04  4.66D-04    71.4
+ d= 0,ls=0.0,diis     3   -156.3687893340 -3.49D-05  1.82D-04  1.95D-04    71.4
+ d= 0,ls=0.0,diis     4   -156.3688131076 -2.38D-05  3.35D-05  2.65D-06    71.5
+ d= 0,ls=0.0,diis     5   -156.3688133330 -2.25D-07  1.39D-05  9.60D-07    71.5
+ d= 0,ls=0.0,diis     6   -156.3688134594 -1.26D-07  2.08D-06  8.38D-09    71.6
 
 
-         Total DFT energy =     -156.211762238604
-      One electron energy =     -446.240183869675
-           Coulomb energy =      194.303108503896
-    Exchange-Corr. energy =      -24.523742628541
- Nuclear repulsion energy =      120.249055755716
+         Total DFT energy =     -156.368813459442
+      One electron energy =     -447.593880930778
+           Coulomb energy =      195.096432225998
+    Exchange-Corr. energy =      -24.654654947617
+ Nuclear repulsion energy =      120.783290192955
 
- Numeric. integr. density =       31.999994571447
+ Numeric. integr. density =       31.999991661298
 
-     Total iterative time =      2.5s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.008671D+01
-              MO Center=  3.2D-02,  1.5D+00, -1.6D-01, r^2= 2.9D-02
+ Vector    1  Occ=2.000000D+00  E=-1.012404D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.2D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985567  10 C  s         
+    10      0.985463   2 C  s                11      0.110317   2 C  s         
+    15     -0.097381   2 C  s                30      0.034430   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.367387D-01
-              MO Center=  8.8D-02,  5.4D-02, -6.4D-02, r^2= 1.5D+00
+ Vector    2  Occ=2.000000D+00  E=-1.010934D+01
+              MO Center= -1.2D+00, -8.2D-01,  1.8D-01, r^2= 4.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.451308   2 C  s                 6      0.189347   1 C  s         
-    10     -0.174971   2 C  s                30      0.173019   6 C  s         
-    11      0.165896   2 C  s         
+     1      0.984562   1 C  s                 2      0.112710   1 C  s         
+     6     -0.096492   1 C  s                40     -0.053892  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.018953D-01
-              MO Center= -7.6D-01, -4.4D-01,  8.4D-02, r^2= 2.3D+00
+ Vector    3  Occ=2.000000D+00  E=-1.010455D+01
+              MO Center=  2.0D-01,  1.1D+00, -6.4D-01, r^2= 5.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.564204   1 C  s                30     -0.205880   6 C  s         
-     1     -0.186261   1 C  s                 2      0.176996   1 C  s         
+    40      0.984483  10 C  s                41      0.112752  10 C  s         
+    45     -0.096566  10 C  s                 1      0.052586   1 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.643680D-01
-              MO Center=  4.4D-01,  4.2D-01,  4.9D-02, r^2= 2.4D+00
+ Vector    4  Occ=2.000000D+00  E=-1.009583D+01
+              MO Center=  1.3D+00, -6.8D-01,  6.1D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.400064   6 C  s                45     -0.401589  10 C  s         
-    13     -0.199888   2 C  py               41     -0.160764  10 C  s         
-    40      0.156807  10 C  s         
+    25      0.985038   6 C  s                26      0.106693   6 C  s         
+    30     -0.082443   6 C  s                15      0.026012   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.321495D-01
-              MO Center=  4.2D-01,  1.2D-01,  7.3D-02, r^2= 3.5D+00
+ Vector    5  Occ=2.000000D+00  E=-8.110210D-01
+              MO Center=  1.1D-01, -8.9D-02,  3.5D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468923   2 C  s                30     -0.324697   6 C  s         
-    45     -0.293709  10 C  s                 6     -0.168241   1 C  s         
-    27     -0.154827   6 C  px        
+    15      0.330234   2 C  s                45      0.252829  10 C  s         
+     6      0.229748   1 C  s                30      0.189082   6 C  s         
+    11      0.171542   2 C  s                10     -0.162680   2 C  s         
+    26      0.110403   6 C  s                40     -0.106080  10 C  s         
+    41      0.104908  10 C  s                25     -0.099870   6 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.744795D-01
-              MO Center= -9.9D-02, -1.1D-01, -2.3D-02, r^2= 3.0D+00
+ Vector    6  Occ=2.000000D+00  E=-6.959561D-01
+              MO Center= -5.7D-01, -6.9D-02, -1.2D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.173184   2 C  px               42      0.167125  10 C  px        
-     3     -0.156896   1 C  px               16      0.155359   2 C  px        
+     6      0.501143   1 C  s                45     -0.418189  10 C  s         
+     1     -0.164710   1 C  s                 2      0.155928   1 C  s         
+    40      0.136790  10 C  s                41     -0.128623  10 C  s         
+    13     -0.105801   2 C  py               23      0.101567   5 H  s         
+    12     -0.094338   2 C  px               19      0.094065   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.479840D-01
-              MO Center= -7.1D-02,  1.6D-01,  1.1D-01, r^2= 3.5D+00
+ Vector    7  Occ=2.000000D+00  E=-6.811429D-01
+              MO Center=  4.8D-01, -1.6D-01,  1.5D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.201971   2 C  py               43     -0.200021  10 C  py        
-    45     -0.193131  10 C  s                 4      0.191741   1 C  py        
-    27      0.192007   6 C  px               17      0.169628   2 C  py        
+    30      0.414554   6 C  s                45     -0.334894  10 C  s         
+     6     -0.228706   1 C  s                26      0.174051   6 C  s         
+    25     -0.165550   6 C  s                12      0.155702   2 C  px        
+    40      0.109147  10 C  s                41     -0.104473  10 C  s         
+    34      0.098750   7 H  s                15      0.097804   2 C  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.315036D-01
-              MO Center= -6.5D-01, -2.8D-01,  2.7D-02, r^2= 2.8D+00
+ Vector    8  Occ=2.000000D+00  E=-5.211481D-01
+              MO Center=  4.2D-01, -2.5D-01,  2.0D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.290706   1 C  pz                9      0.225594   1 C  pz        
-    19     -0.160036   3 H  s         
+    15      0.466375   2 C  s                30     -0.278876   6 C  s         
+    45     -0.199796  10 C  s                 6     -0.179582   1 C  s         
+    27     -0.176184   6 C  px                3      0.149656   1 C  px        
+    43     -0.146233  10 C  py               11      0.138009   2 C  s         
+    10     -0.133853   2 C  s                36     -0.127516   8 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.810660D-01
-              MO Center= -4.8D-01,  8.0D-02,  5.5D-02, r^2= 3.2D+00
+ Vector    9  Occ=2.000000D+00  E=-4.552167D-01
+              MO Center=  4.3D-01, -2.7D-01,  2.3D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.241200  10 C  py               13      0.229722   2 C  py        
-     4     -0.196038   1 C  py               21     -0.169644   4 H  s         
-    22     -0.168820   4 H  s                 8     -0.159315   1 C  py        
-    17      0.152908   2 C  py        
+    28      0.227927   6 C  py                3     -0.169572   1 C  px        
+    34     -0.163499   7 H  s                12      0.151641   2 C  px        
+    42      0.142909  10 C  px               32      0.141796   6 C  py        
+    13      0.137606   2 C  py               35     -0.127961   7 H  s         
+    29     -0.119007   6 C  pz               36      0.118231   8 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.743923D-01
-              MO Center=  1.1D-01,  1.2D-01,  1.5D-01, r^2= 4.1D+00
+ Vector   10  Occ=2.000000D+00  E=-4.472511D-01
+              MO Center=  2.3D-01, -1.4D-01,  9.6D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.234090  10 C  px                4      0.177918   1 C  py        
-    28     -0.169503   6 C  py               46      0.167057  10 C  px        
+    27      0.207618   6 C  px                4      0.184306   1 C  py        
+    42     -0.172196  10 C  px               12     -0.163773   2 C  px        
+    23     -0.148078   5 H  s                51     -0.148589  12 H  s         
+    43     -0.144428  10 C  py               30      0.141698   6 C  s         
+     8      0.131191   1 C  py               46     -0.126533  10 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.569281D-01
-              MO Center=  1.8D-01,  5.4D-03,  5.9D-02, r^2= 3.4D+00
+ Vector   11  Occ=2.000000D+00  E=-4.376366D-01
+              MO Center= -4.6D-01,  2.8D-01, -3.2D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.209496   1 C  px                7      0.163057   1 C  px        
-    37      0.160146   8 H  s                12     -0.157205   2 C  px        
-    52      0.156800  12 H  s                28      0.155592   6 C  py        
-    42      0.155649  10 C  px               13     -0.150169   2 C  py        
+    44      0.233848  10 C  pz                5      0.173176   1 C  pz        
+    48      0.166782  10 C  pz               38     -0.161021   9 H  s         
+     4      0.143140   1 C  py               39     -0.141707   9 H  s         
+    49      0.134603  11 H  s                21      0.131882   4 H  s         
+     9      0.125812   1 C  pz               43      0.124548  10 C  py        
 
- Vector   15  Occ=2.000000D+00  E=-3.419442D-01
-              MO Center=  5.4D-02, -6.5D-02, -1.2D-01, r^2= 2.9D+00
+ Vector   12  Occ=2.000000D+00  E=-3.886094D-01
+              MO Center= -8.3D-01,  5.2D-02, -3.1D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.223378   2 C  px               39     -0.201699   9 H  s         
-    14      0.180360   2 C  pz               27     -0.175252   6 C  px        
-     5     -0.163197   1 C  pz               16      0.163501   2 C  px        
-    28      0.163784   6 C  py               18      0.159460   2 C  pz        
-    20      0.156707   3 H  s         
+     5      0.273137   1 C  pz                9      0.217376   1 C  pz        
+    44     -0.204595  10 C  pz               19     -0.187098   3 H  s         
+    20     -0.170440   3 H  s                48     -0.162775  10 C  pz        
+    21      0.157018   4 H  s                38      0.149064   9 H  s         
+    49     -0.149270  11 H  s                43     -0.144067  10 C  py        
 
- Vector   16  Occ=2.000000D+00  E=-1.658612D-01
-              MO Center=  5.5D-01,  4.4D-01, -1.9D-01, r^2= 2.7D+00
+ Vector   13  Occ=2.000000D+00  E=-3.717702D-01
+              MO Center= -3.1D-01, -5.4D-01,  2.5D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.439999  10 C  pz               33     -0.391321   6 C  pz        
-    44      0.339187  10 C  pz               29     -0.275784   6 C  pz        
-    39      0.173161   9 H  s                18      0.170611   2 C  pz        
-    32     -0.157812   6 C  py               28     -0.151752   6 C  py        
+     4      0.219069   1 C  py               23     -0.203774   5 H  s         
+    24     -0.189172   5 H  s                27     -0.179592   6 C  px        
+     8      0.177079   1 C  py               42      0.156637  10 C  px        
+     3     -0.152176   1 C  px                5     -0.147521   1 C  pz        
+    36     -0.137507   8 H  s                37     -0.134632   8 H  s         
 
- Vector   17  Occ=0.000000D+00  E=-1.905543D-02
-              MO Center=  6.9D-01, -9.4D-02, -6.0D-01, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.617846D-01
+              MO Center=  1.9D-01,  4.3D-01, -2.2D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.827691   9 H  s                30     -0.539520   6 C  s         
-    33      0.464711   6 C  pz               48      0.309421  10 C  pz        
-    29      0.285645   6 C  pz               45     -0.269855  10 C  s         
-    38      0.245065   9 H  s                35      0.217201   7 H  s         
-    44      0.207518  10 C  pz                6     -0.151590   1 C  s         
+    42     -0.261457  10 C  px               12      0.248863   2 C  px        
+    46     -0.219045  10 C  px                3     -0.200463   1 C  px        
+    51     -0.180235  12 H  s                52     -0.177587  12 H  s         
+    27     -0.174827   6 C  px               16      0.157614   2 C  px        
+     7     -0.152746   1 C  px               50      0.124527  11 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 3.349423D-02
-              MO Center= -2.4D-02,  2.3D-01, -4.1D-01, r^2= 2.7D+00
+ Vector   15  Occ=2.000000D+00  E=-3.363117D-01
+              MO Center=  3.6D-01, -2.2D-01,  1.6D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.793122   2 C  pz               39      0.748826   9 H  s         
-    20      0.498981   3 H  s                48     -0.427887  10 C  pz        
-    14      0.401951   2 C  pz               15     -0.368565   2 C  s         
-    44     -0.200989  10 C  pz                6     -0.190725   1 C  s         
-     9      0.180094   1 C  pz               45      0.169309  10 C  s         
+    13      0.255425   2 C  py               43     -0.224661  10 C  py        
+    35      0.178021   7 H  s                17      0.172907   2 C  py        
+    28     -0.170627   6 C  py               47     -0.170356  10 C  py        
+    44      0.164818  10 C  pz                3     -0.161487   1 C  px        
+    34      0.162182   7 H  s                 4     -0.148963   1 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.286878D-01
-              MO Center= -3.4D-01, -1.6D-01,  2.8D-01, r^2= 6.1D+00
+ Vector   16  Occ=2.000000D+00  E=-2.407236D-01
+              MO Center=  5.9D-01, -3.6D-01,  2.8D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.440552   1 C  s                24     -0.866295   5 H  s         
-    22     -0.853827   4 H  s                37     -0.685047   8 H  s         
-    52     -0.645608  12 H  s                30      0.611258   6 C  s         
-    45      0.590398  10 C  s                20     -0.483885   3 H  s         
-    35     -0.474714   7 H  s                31      0.472035   6 C  px        
+    33      0.323812   6 C  pz               29      0.298251   6 C  pz        
+    18      0.276618   2 C  pz               14      0.271227   2 C  pz        
+    32      0.190587   6 C  py               28      0.178863   6 C  py        
+    17      0.138965   2 C  py               13      0.137415   2 C  py        
+    39      0.135665   9 H  s                20      0.126386   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.615637D-01
-              MO Center= -3.8D-01, -7.9D-01,  5.0D-01, r^2= 4.8D+00
+ Vector   17  Occ=0.000000D+00  E= 4.032190D-02
+              MO Center=  5.1D-01, -3.6D-01,  2.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.078267   5 H  s                22     -0.972735   4 H  s         
-     8      0.932603   1 C  py               35      0.919363   7 H  s         
-    32      0.687277   6 C  py               37     -0.653348   8 H  s         
-    33     -0.381822   6 C  pz                7     -0.263760   1 C  px        
-     4      0.255702   1 C  py               47      0.237067  10 C  py        
+    33     -0.549925   6 C  pz               18      0.544692   2 C  pz        
+    32     -0.331102   6 C  py               14      0.326628   2 C  pz        
+    20      0.322637   3 H  s                17      0.300084   2 C  py        
+    29     -0.288767   6 C  pz               39      0.264415   9 H  s         
+    22     -0.241612   4 H  s                50     -0.231847  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.665982D-01
-              MO Center= -1.1D-01,  4.4D-01,  1.8D-01, r^2= 5.3D+00
+ Vector   18  Occ=0.000000D+00  E= 1.221109D-01
+              MO Center= -2.2D-01,  1.3D-02, -1.2D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.928762  11 H  s                52     -0.845086  12 H  s         
-     7      0.815899   1 C  px               46      0.747173  10 C  px        
-    22      0.666791   4 H  s                35      0.634620   7 H  s         
-    37     -0.550379   8 H  s                24     -0.437539   5 H  s         
-    15     -0.435172   2 C  s                16      0.411263   2 C  px        
+     6      1.285621   1 C  s                45      1.229440  10 C  s         
+    24     -0.687646   5 H  s                52     -0.677084  12 H  s         
+    22     -0.662126   4 H  s                30      0.660080   6 C  s         
+    20     -0.645272   3 H  s                39     -0.647828   9 H  s         
+    50     -0.621605  11 H  s                37     -0.548822   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.784120D-01
-              MO Center= -3.1D-01, -4.1D-01, -1.5D-01, r^2= 6.1D+00
+ Vector   19  Occ=0.000000D+00  E= 1.597824D-01
+              MO Center= -1.4D-01,  1.3D-01, -1.4D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.779370   1 C  s                20     -1.177726   3 H  s         
-    30     -0.876395   6 C  s                37      0.673168   8 H  s         
-    35      0.667856   7 H  s                45     -0.635152  10 C  s         
-    24     -0.625839   5 H  s                52      0.602976  12 H  s         
-    15     -0.498725   2 C  s                22     -0.498029   4 H  s         
+    52      0.878225  12 H  s                46     -0.816749  10 C  px        
+    24      0.754284   5 H  s                22     -0.676208   4 H  s         
+    39     -0.662255   9 H  s                50     -0.644565  11 H  s         
+    20     -0.621773   3 H  s                37      0.529390   8 H  s         
+     8      0.492772   1 C  py                7     -0.464128   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.026648D-01
-              MO Center=  2.7D-01, -3.9D-01,  8.0D-02, r^2= 5.9D+00
+ Vector   20  Occ=0.000000D+00  E= 1.716179D-01
+              MO Center=  6.1D-01, -5.2D-01,  4.3D-01, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.642036   6 C  s                20     -0.944462   3 H  s         
-    37     -0.910553   8 H  s                35     -0.887354   7 H  s         
-     9     -0.828015   1 C  pz               15     -0.739417   2 C  s         
-    45     -0.735997  10 C  s                50      0.554343  11 H  s         
-    24      0.537915   5 H  s                52      0.480662  12 H  s         
+    37     -1.006388   8 H  s                35      0.978152   7 H  s         
+    24      0.747467   5 H  s                32      0.683122   6 C  py        
+     8      0.631266   1 C  py               52     -0.518092  12 H  s         
+    31      0.432310   6 C  px               46      0.394609  10 C  px        
+    22     -0.366837   4 H  s                33     -0.347969   6 C  pz        
 
- Vector   24  Occ=0.000000D+00  E= 2.074661D-01
-              MO Center= -5.7D-01,  5.6D-01, -4.5D-02, r^2= 5.7D+00
+ Vector   21  Occ=0.000000D+00  E= 1.886205D-01
+              MO Center= -7.0D-01,  1.8D-01, -3.2D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.636290  10 C  s                20     -0.975331   3 H  s         
-    50     -0.963904  11 H  s                 9     -0.905373   1 C  pz        
-    52     -0.884517  12 H  s                22      0.736119   4 H  s         
-    24      0.557481   5 H  s                30     -0.508097   6 C  s         
-    37      0.378970   8 H  s                18      0.362331   2 C  pz        
+     6      1.796046   1 C  s                45     -1.693174  10 C  s         
+    39      0.873463   9 H  s                22     -0.825330   4 H  s         
+    50      0.796449  11 H  s                20     -0.790113   3 H  s         
+    24     -0.779343   5 H  s                52      0.707987  12 H  s         
+     7     -0.255606   1 C  px               47     -0.251351  10 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.462573D-01
-              MO Center= -2.2D-01, -2.8D-01,  1.9D-01, r^2= 4.0D+00
+ Vector   22  Occ=0.000000D+00  E= 1.967644D-01
+              MO Center=  2.8D-01, -2.0D-01, -7.2D-02, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.690716   2 C  s                 6     -1.150371   1 C  s         
-    31      0.910679   6 C  px                7     -0.896453   1 C  px        
-    45     -0.864846  10 C  s                 8     -0.744912   1 C  py        
-    30     -0.669613   6 C  s                35      0.593314   7 H  s         
-    37     -0.566685   8 H  s                16     -0.436637   2 C  px        
+    30      1.323168   6 C  s                35     -0.826543   7 H  s         
+    39      0.790487   9 H  s                37     -0.776330   8 H  s         
+    50     -0.671594  11 H  s                20      0.657540   3 H  s         
+     6     -0.616654   1 C  s                45     -0.615370  10 C  s         
+    48      0.560586  10 C  pz               52      0.542350  12 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.481533D-01
-              MO Center=  1.7D-01,  4.5D-01,  2.4D-01, r^2= 6.1D+00
+ Vector   23  Occ=0.000000D+00  E= 2.014657D-01
+              MO Center=  3.9D-02, -3.8D-03,  1.8D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.127082  11 H  s                46      0.914173  10 C  px        
-    52     -0.901914  12 H  s                32     -0.874870   6 C  py        
-    37      0.870423   8 H  s                35     -0.790303   7 H  s         
-    24      0.770670   5 H  s                22     -0.693362   4 H  s         
-    15      0.661510   2 C  s                30     -0.564262   6 C  s         
+    30      1.298799   6 C  s                22      0.812171   4 H  s         
+    35     -0.790005   7 H  s                50      0.759707  11 H  s         
+    37     -0.715694   8 H  s                45     -0.688212  10 C  s         
+     9     -0.675298   1 C  pz               48     -0.644897  10 C  pz        
+    20     -0.627783   3 H  s                39     -0.602570   9 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.534540D-01
-              MO Center=  3.8D-01,  1.5D-01,  5.5D-02, r^2= 4.5D+00
+ Vector   24  Occ=0.000000D+00  E= 2.109454D-01
+              MO Center= -9.4D-01,  2.4D-01, -4.8D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.357213   2 C  px               30     -1.442980   6 C  s         
-    15      1.333124   2 C  s                46     -1.294799  10 C  px        
-    32     -1.238882   6 C  py               31      1.068235   6 C  px        
-    52      0.968747  12 H  s                50     -0.958558  11 H  s         
-     6      0.946661   1 C  s                 7      0.862799   1 C  px        
+    20      1.111162   3 H  s                39     -1.004382   9 H  s         
+    50      0.992266  11 H  s                22     -0.955899   4 H  s         
+     9      0.878742   1 C  pz               48     -0.801365  10 C  pz        
+    47     -0.466034  10 C  py                8      0.392442   1 C  py        
+     7     -0.241733   1 C  px               15      0.232747   2 C  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.070385D-01
-              MO Center=  1.6D-01,  9.1D-01, -6.9D-02, r^2= 3.7D+00
+ Vector   25  Occ=0.000000D+00  E= 2.410314D-01
+              MO Center=  2.3D-01, -2.3D-01,  2.2D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.816711   2 C  py               47      2.355520  10 C  py        
-    45     -2.337341  10 C  s                15      1.399398   2 C  s         
-    31     -1.276251   6 C  px               30      0.786863   6 C  s         
-    37      0.786028   8 H  s                 7      0.689073   1 C  px        
-    52     -0.548658  12 H  s                 8     -0.528713   1 C  py        
+    24      1.094412   5 H  s                52     -1.038190  12 H  s         
+    46      0.864966  10 C  px               35     -0.858771   7 H  s         
+    37      0.719967   8 H  s                 8      0.631451   1 C  py        
+    50      0.584797  11 H  s                22     -0.558470   4 H  s         
+    32     -0.520877   6 C  py                7     -0.518232   1 C  px        
 
- Vector   29  Occ=0.000000D+00  E= 6.473553D-01
-              MO Center= -2.4D-01, -3.8D-01,  5.8D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.618960D-01
+              MO Center= -2.2D-01,  1.0D-03, -1.1D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.576726   1 C  py               31      0.520105   6 C  px        
-     7     -0.463121   1 C  px               27     -0.444341   6 C  px        
-    43      0.390490  10 C  py                3      0.382375   1 C  px        
-    21     -0.382014   4 H  s                47     -0.377278  10 C  py        
-     4     -0.362682   1 C  py               23      0.314627   5 H  s         
+    15      2.996773   2 C  s                45     -1.216985  10 C  s         
+     6     -1.034983   1 C  s                47      1.031572  10 C  py        
+     7     -0.969611   1 C  px               30     -0.794151   6 C  s         
+     8     -0.602114   1 C  py               16     -0.580997   2 C  px        
+    48     -0.409662  10 C  pz               31      0.349357   6 C  px        
+
+ Vector   27  Occ=0.000000D+00  E= 3.511941D-01
+              MO Center=  2.4D-01, -1.1D-01,  7.7D-02, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.872985   2 C  py               16      1.441190   2 C  px        
+     7      1.354459   1 C  px               45     -1.279986  10 C  s         
+    32     -1.234259   6 C  py               47      1.198659  10 C  py        
+     6      1.165351   1 C  s                37      1.135184   8 H  s         
+    35     -1.100071   7 H  s                18     -0.787106   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.390555D-01
+              MO Center=  1.1D+00, -5.7D-01,  5.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.963289   6 C  s                16     -2.621528   2 C  px        
+    31     -2.493860   6 C  px               15     -2.322761   2 C  s         
+    17      1.308022   2 C  py               18     -1.237950   2 C  pz        
+    32      1.107944   6 C  py               33     -1.063028   6 C  pz        
+     8     -0.872812   1 C  py               46      0.867654  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.473021D-01
+              MO Center= -4.2D-01,  7.6D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.587008  10 C  px                8      0.578034   1 C  py        
+     4     -0.455653   1 C  py               42      0.440673  10 C  px        
+    23      0.377515   5 H  s                47     -0.371124  10 C  py        
+     9     -0.360453   1 C  pz               51      0.358262  12 H  s         
+    15     -0.339666   2 C  s                27     -0.289261   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.895587D-01
+              MO Center= -2.6D-01, -4.6D-01,  1.5D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.017853   1 C  px                3     -0.674238   1 C  px        
+    32     -0.531128   6 C  py               16      0.524032   2 C  px        
+    46     -0.475592  10 C  px               31     -0.435169   6 C  px        
+    48     -0.354338  10 C  pz               15     -0.324343   2 C  s         
+    36      0.307791   8 H  s                 6      0.301589   1 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.014816D-01
+              MO Center=  3.8D-01, -2.1D-01,  1.6D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.588222   6 C  pz               47      0.579403  10 C  py        
+     9      0.570629   1 C  pz               33      0.546518   6 C  pz        
+    14     -0.440251   2 C  pz               48      0.397447  10 C  pz        
+     5     -0.282609   1 C  pz               43     -0.282958  10 C  py        
+    49     -0.266457  11 H  s                19      0.259538   3 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.231572D-01
+              MO Center=  1.5D-01,  3.1D-01, -1.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.850010  10 C  py               16      0.829311   2 C  px        
+    43      0.603966  10 C  py                7      0.597935   1 C  px        
+     8      0.577986   1 C  py               48      0.541077  10 C  pz        
+    15     -0.534412   2 C  s                30     -0.527904   6 C  s         
+    44     -0.439064  10 C  pz                3     -0.422458   1 C  px        
+
+ Vector   33  Occ=0.000000D+00  E= 7.578817D-01
+              MO Center= -3.2D-01,  1.4D-01, -1.4D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.926013  10 C  pz                9     -0.760646   1 C  pz        
+    47      0.576768  10 C  py               44     -0.569532  10 C  pz        
+     8     -0.544256   1 C  py                5      0.459401   1 C  pz        
+    19     -0.342357   3 H  s                38      0.339045   9 H  s         
+    21      0.330596   4 H  s                 4      0.292891   1 C  py        
+
+ Vector   34  Occ=0.000000D+00  E= 8.200804D-01
+              MO Center=  6.8D-01, -3.0D-01,  3.4D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.756983   6 C  pz               29     -0.657708   6 C  pz        
+    17     -0.538155   2 C  py               32      0.538025   6 C  py        
+    28     -0.469418   6 C  py               48     -0.394156  10 C  pz        
+    16      0.370612   2 C  px               14      0.355259   2 C  pz        
+    30     -0.350706   6 C  s                13      0.283156   2 C  py        
+
+ Vector   35  Occ=0.000000D+00  E= 8.513296D-01
+              MO Center=  8.1D-01, -3.2D-01,  3.7D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.956033   6 C  s                16     -0.782435   2 C  px        
+    34     -0.582218   7 H  s                 8     -0.545655   1 C  py        
+     9      0.463366   1 C  pz               13      0.453913   2 C  py        
+    47     -0.447494  10 C  py               46      0.441456  10 C  px        
+    33      0.408698   6 C  pz               27     -0.398420   6 C  px        
+
+ Vector   36  Occ=0.000000D+00  E= 8.552232D-01
+              MO Center=  4.3D-01, -1.3D-01,  1.5D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.814318   2 C  px               17      0.777623   2 C  py        
+     7      0.767571   1 C  px               12     -0.616322   2 C  px        
+    47      0.538403  10 C  py               36     -0.527929   8 H  s         
+     8      0.415545   1 C  py               48     -0.398889  10 C  pz        
+    13     -0.385074   2 C  py               51     -0.356076  12 H  s         
+
+ Vector   37  Occ=0.000000D+00  E= 8.898594D-01
+              MO Center= -1.1D-01, -3.4D-01,  1.8D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.534383   2 C  pz               16      1.283299   2 C  px        
+    30     -1.183499   6 C  s                 9     -0.967942   1 C  pz        
+    46     -0.911938  10 C  px               45      0.893208  10 C  s         
+    17     -0.878005   2 C  py                6      0.650623   1 C  s         
+     7     -0.621712   1 C  px               14     -0.572362   2 C  pz        
+
+ Vector   38  Occ=0.000000D+00  E= 9.280751D-01
+              MO Center= -1.6D-01, -1.2D-01, -4.1D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.143579   1 C  py               17     -1.137256   2 C  py        
+    48      1.035212  10 C  pz               16      0.992481   2 C  px        
+     9      0.894157   1 C  pz               18     -0.784777   2 C  pz        
+    47      0.679776  10 C  py               22     -0.667661   4 H  s         
+    30     -0.669175   6 C  s                46     -0.662424  10 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 9.929223D-01
+              MO Center= -6.3D-01,  5.5D-02, -2.8D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.998538   2 C  px               30     -0.791230   6 C  s         
+    18      0.583185   2 C  pz               19      0.549685   3 H  s         
+    21      0.504800   4 H  s                20     -0.489725   3 H  s         
+    46     -0.484696  10 C  px               38      0.472321   9 H  s         
+    49      0.459972  11 H  s                 8      0.436666   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 1.000816D+00
+              MO Center=  2.1D-01,  2.5D-02, -2.6D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.471552  10 C  px               17     -1.095896   2 C  py        
+    16     -0.900072   2 C  px               52     -0.892023  12 H  s         
+     6     -0.828554   1 C  s                 8      0.827108   1 C  py        
+     9     -0.774401   1 C  pz               45      0.749632  10 C  s         
+    37     -0.745701   8 H  s                24      0.731900   5 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.049428D+00
+              MO Center= -7.9D-01, -2.9D-02, -2.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.887798   3 H  s                19     -0.658310   3 H  s         
+    18      0.624353   2 C  pz               22     -0.613699   4 H  s         
+    50     -0.599337  11 H  s                21      0.548914   4 H  s         
+    39      0.531462   9 H  s                49      0.492795  11 H  s         
+     5     -0.479964   1 C  pz               38     -0.448660   9 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.060535D+00
+              MO Center=  8.1D-01, -4.9D-01,  4.6D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.493236   6 C  py               37     -1.313862   8 H  s         
+    35      1.277417   7 H  s                31      1.027850   6 C  px        
+    46     -0.850775  10 C  px               28     -0.718022   6 C  py        
+    22      0.635825   4 H  s                 8     -0.629391   1 C  py        
+    33     -0.586610   6 C  pz               52      0.527968  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.090251D+00
+              MO Center= -5.7D-01, -1.2D-02,  1.6D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.746221   5 H  s                22      0.684887   4 H  s         
+    50     -0.662462  11 H  s                24     -0.608638   5 H  s         
+    49      0.586460  11 H  s                21     -0.553630   4 H  s         
+    32     -0.518159   6 C  py               51     -0.516470  12 H  s         
+     9     -0.472447   1 C  pz               17     -0.420471   2 C  py        
+
+ Vector   44  Occ=0.000000D+00  E= 1.092334D+00
+              MO Center= -4.7D-01,  2.5D-01, -6.9D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.087936   9 H  s                20     -0.844309   3 H  s         
+    38     -0.736841   9 H  s                50     -0.721856  11 H  s         
+    22      0.590446   4 H  s                19      0.535737   3 H  s         
+    48      0.474976  10 C  pz               47      0.448332  10 C  py        
+    23     -0.431613   5 H  s                44     -0.431459  10 C  pz        
+
+ Vector   45  Occ=0.000000D+00  E= 1.121144D+00
+              MO Center=  3.3D-01, -1.2D-02,  4.1D-02, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.934735   5 H  s                52      0.918771  12 H  s         
+    51     -0.834855  12 H  s                23     -0.699846   5 H  s         
+    35     -0.614189   7 H  s                37     -0.541471   8 H  s         
+    30      0.505636   6 C  s                31      0.489789   6 C  px        
+     6     -0.396456   1 C  s                32     -0.388898   6 C  py        
+
+ Vector   46  Occ=0.000000D+00  E= 1.162579D+00
+              MO Center= -4.1D-01,  4.1D-01, -3.9D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.930305  10 C  py               52     -0.839790  12 H  s         
+    24      0.718859   5 H  s                 6     -0.683819   1 C  s         
+    46      0.633430  10 C  px                8      0.591901   1 C  py        
+    17      0.587338   2 C  py               38      0.579384   9 H  s         
+    50     -0.573050  11 H  s                49      0.565990  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.173112D+00
+              MO Center=  9.3D-02, -3.6D-01,  2.4D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.654853   2 C  px               30     -1.601787   6 C  s         
+    31      1.476483   6 C  px               17     -1.318107   2 C  py        
+    18      1.232746   2 C  pz               45      0.835637  10 C  s         
+    35     -0.774915   7 H  s                 8      0.733861   1 C  py        
+    37     -0.686890   8 H  s                12     -0.632445   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.429704D+00
+              MO Center=  4.8D-01, -3.1D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.316093   6 C  s                26     -1.254254   6 C  s         
+    11     -0.927250   2 C  s                15      0.925488   2 C  s         
+    16     -0.845516   2 C  px               37     -0.626010   8 H  s         
+    35     -0.614124   7 H  s                45      0.582114  10 C  s         
+     2     -0.548091   1 C  s                41     -0.540082  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.529128D+00
+              MO Center=  6.6D-01, -4.2D-01,  3.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.202466   2 C  py               16      2.357196   2 C  px        
+    32     -2.258029   6 C  py               45     -1.677867  10 C  s         
+    31     -1.518727   6 C  px               18     -1.386566   2 C  pz        
+     6      1.364318   1 C  s                33      1.026829   6 C  pz        
+     7      0.889930   1 C  px               35     -0.810359   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.759473D+00
+              MO Center=  4.3D-01, -2.7D-01,  1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.786233   6 C  s                 6     -2.209306   1 C  s         
+    16     -1.898019   2 C  px               15     -1.774323   2 C  s         
+    45     -1.772772  10 C  s                26     -1.302112   6 C  s         
+     2      0.979750   1 C  s                41      0.946853  10 C  s         
+    31     -0.904691   6 C  px               11      0.710674   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.907473D+00
+              MO Center=  9.6D-02, -4.1D-02,  3.2D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.148916   2 C  s                45     -2.940074  10 C  s         
+     6     -2.475728   1 C  s                30     -2.349638   6 C  s         
+    11     -1.635845   2 C  s                41      1.037326  10 C  s         
+     2      0.836452   1 C  s                31      0.695452   6 C  px        
+     7     -0.580391   1 C  px               47      0.555566  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.052341D+00
+              MO Center= -5.6D-01,  1.1D-01, -2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.327499   1 C  s                45     -4.115606  10 C  s         
+    17      2.334461   2 C  py               16      1.669260   2 C  px        
+     2     -1.532566   1 C  s                41      1.465428  10 C  s         
+    18     -0.964371   2 C  pz               32     -0.822094   6 C  py        
+    47      0.815365  10 C  py                7      0.786560   1 C  px        
 
 
  center of mass
  --------------
- x =  -0.01326910 y =   0.10580544 z =   0.04572876
+ x =   0.15990702 y =  -0.23286536 z =   0.10081339
 
  moments of inertia (a.u.)
  ------------------
-         195.936781906696         -11.532340725929           4.999442847822
-         -11.532340725929         214.012602939713          21.850934009732
-           4.999442847822          21.850934009732         378.628245442911
+         206.441346755893         -24.614627849654         -22.286400907733
+         -24.614627849654         245.311964984385          73.668551841379
+         -22.286400907733          73.668551841379         335.987786019760
 
      Multipole analysis of the density
      ---------------------------------
@@ -60303,19 +99223,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.251336      0.376844      0.376844     -1.005024
-     1   0 1 0     -0.258767     -1.493703     -1.493703      2.728640
-     1   0 0 1     -0.013380     -0.627499     -0.627499      1.241618
+     1   1 0 0     -0.182253     -2.062074     -2.062074      3.941895
+     1   0 1 0      0.056203      3.535111      3.535111     -7.014018
+     1   0 0 1     -0.096309     -1.332168     -1.332168      2.568026
 
-     2   2 0 0    -19.500605    -73.960858    -73.960858    128.421112
-     2   1 1 0      0.880851     -3.985739     -3.985739      8.852329
-     2   1 0 1      0.102020      1.697658      1.697658     -3.293297
-     2   0 2 0    -20.888845    -67.956751    -67.956751    115.024656
-     2   0 1 1     -0.447426      6.545303      6.545303    -13.538032
-     2   0 0 2    -20.602633    -17.563181    -17.563181     14.523728
+     2   2 0 0    -18.987473    -70.584761    -70.584761    122.182049
+     2   1 1 0      0.460826     -7.597467     -7.597467     15.655760
+     2   1 0 1      0.103968     -6.791472     -6.791472     13.686911
+     2   0 2 0    -19.447117    -59.431281    -59.431281     99.415446
+     2   0 1 1     -0.603193     23.184115     23.184115    -46.971423
+     2   0 0 2    -20.416885    -30.485367    -30.485367     40.553849
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -60336,27 +99317,27 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.427271  -1.280878   0.266152    0.001537  -0.002418  -0.000928
-   2 C       0.028023   0.223758   0.093499    0.011187  -0.020491  -0.003767
-   3 H      -2.959766  -1.969168  -1.611237    0.000942   0.001013  -0.000310
-   4 H      -3.942907  -0.074249   0.958815    0.002709  -0.001363  -0.001247
-   5 H      -2.250170  -2.927473   1.502866   -0.002072  -0.001207  -0.001702
-   6 C       2.384084  -1.198942   0.156566   -0.002691   0.000851   0.024331
-   7 H       2.443600  -2.867089   1.383260    0.002772   0.005767   0.020649
-   8 H       4.075930  -0.046537   0.215760   -0.001079  -0.000492  -0.000110
-   9 H       0.998079  -0.182885  -2.329546   -0.029340   0.038851  -0.029010
-  10 C       0.060348   2.790534  -0.295768    0.003629  -0.006887  -0.018798
-  11 H      -1.541863   3.908589   0.210425    0.011036  -0.007674   0.011270
-  12 H       1.900962   3.680622  -0.411416    0.001369  -0.005951  -0.000378
+   1 C      -2.244342  -1.554027   0.351737   -0.000549   0.000726  -0.002219
+   2 C       0.300401  -0.292202   0.220984   -0.003438   0.002104  -0.004360
+   3 H      -2.965684  -2.045836  -1.509513   -0.000744   0.000179   0.008469
+   4 H      -3.636846  -0.313313   1.197015    0.005892  -0.006949  -0.004968
+   5 H      -2.171749  -3.269636   1.453039   -0.001147   0.008608  -0.006121
+   6 C       2.401700  -1.279866   1.149756   -0.003195   0.005001  -0.007219
+   7 H       2.351027  -3.025296   2.179630   -0.003318   0.009403  -0.003735
+   8 H       4.207756  -0.344867   0.953477   -0.002435  -0.000903  -0.000924
+   9 H      -0.143388   1.572084  -3.099950    0.005178  -0.009571   0.017509
+  10 C       0.380813   2.120537  -1.207827    0.001425  -0.000171   0.004110
+  11 H      -0.968753   3.458831  -0.454782    0.007841  -0.007574  -0.000018
+  12 H       2.238097   2.987360  -1.238792   -0.005510  -0.000852  -0.000524
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.11   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
-string: finished bead   5 energy=       -156.211762
+ string: finished bead   5 energy=       -156.368813
  string: running bead                     6
 
                                  NWChem DFT Module
@@ -60366,6 +99347,16 @@ string: finished bead   5 energy=       -156.211762
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -60382,9 +99373,9 @@ string: finished bead   5 energy=       -156.211762
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -60413,7 +99404,7 @@ string: finished bead   5 energy=       -156.211762
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -60425,314 +99416,572 @@ string: finished bead   5 energy=       -156.211762
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    420.5
-   Time prior to 1st pass:    420.5
+   Time after variat. SCF:     71.8
+   Time prior to 1st pass:     71.8
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215280
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.949D+05 #integrals = 8.845D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1530718
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2108276963 -2.76D+02  1.70D-03  1.38D-03   421.3
- d= 0,ls=0.0,diis     2   -156.2113341094 -5.06D-04  8.40D-04  9.98D-05   421.6
- d= 0,ls=0.0,diis     3   -156.2112603689  7.37D-05  4.40D-04  7.12D-04   421.9
- d= 0,ls=0.0,diis     4   -156.2113705609 -1.10D-04  5.61D-05  6.97D-06   422.2
- d= 0,ls=0.0,diis     5   -156.2113714204 -8.59D-07  4.67D-05  2.41D-06   422.5
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2113718585 -4.38D-07  9.37D-06  9.38D-08   422.8
- d= 0,ls=0.0,diis     7   -156.2113718745 -1.59D-08  2.15D-06  4.37D-09   423.1
+ d= 0,ls=0.0,diis     1   -156.3695197498 -2.77D+02  1.00D-03  2.81D-03    71.9
+ d= 0,ls=0.0,diis     2   -156.3698818588 -3.62D-04  4.75D-04  5.23D-04    71.9
+ d= 0,ls=0.0,diis     3   -156.3699228155 -4.10D-05  1.90D-04  2.03D-04    71.9
+ d= 0,ls=0.0,diis     4   -156.3699475852 -2.48D-05  3.80D-05  4.11D-06    72.0
+ d= 0,ls=0.0,diis     5   -156.3699480129 -4.28D-07  1.35D-05  8.89D-07    72.0
+ d= 0,ls=0.0,diis     6   -156.3699481303 -1.17D-07  2.17D-06  9.12D-09    72.0
 
 
-         Total DFT energy =     -156.211371874479
-      One electron energy =     -446.229267762669
-           Coulomb energy =      194.297351383809
-    Exchange-Corr. energy =      -24.523637132460
- Nuclear repulsion energy =      120.244181636842
+         Total DFT energy =     -156.369948130291
+      One electron energy =     -447.305246187961
+           Coulomb energy =      194.949404224010
+    Exchange-Corr. energy =      -24.649929903547
+ Nuclear repulsion energy =      120.635823737207
 
- Numeric. integr. density =       31.999992271409
+ Numeric. integr. density =       31.999995213617
 
-     Total iterative time =      2.6s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.008687D+01
-              MO Center=  1.3D+00, -6.2D-01,  2.1D-01, r^2= 2.9D-02
+ Vector    1  Occ=2.000000D+00  E=-1.012464D+01
+              MO Center=  1.6D-01, -1.6D-01,  1.1D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985567   6 C  s         
+    10      0.985482   2 C  s                11      0.110267   2 C  s         
+    15     -0.097116   2 C  s                30      0.034302   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.368242D-01
-              MO Center=  5.8D-02,  1.0D-01, -7.5D-02, r^2= 1.5D+00
+ Vector    2  Occ=2.000000D+00  E=-1.010939D+01
+              MO Center= -1.2D+00, -8.2D-01,  1.8D-01, r^2= 5.4D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.451920   2 C  s                 6      0.189422   1 C  s         
-    10     -0.175038   2 C  s                45      0.172245  10 C  s         
-    11      0.165916   2 C  s         
+     1      0.984248   1 C  s                 2      0.112668   1 C  s         
+     6     -0.096365   1 C  s                40     -0.059737  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.019250D-01
-              MO Center= -8.1D-01, -3.6D-01,  6.9D-02, r^2= 2.3D+00
+ Vector    3  Occ=2.000000D+00  E=-1.010510D+01
+              MO Center=  1.9D-01,  1.1D+00, -6.4D-01, r^2= 5.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.564197   1 C  s                45     -0.204748  10 C  s         
-     1     -0.186286   1 C  s                 2      0.177032   1 C  s         
+    40      0.984141  10 C  s                41      0.112656  10 C  s         
+    45     -0.096358  10 C  s                 1      0.058443   1 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.643033D-01
-              MO Center=  5.3D-01,  2.7D-01,  7.4D-02, r^2= 2.4D+00
+ Vector    4  Occ=2.000000D+00  E=-1.009648D+01
+              MO Center=  1.3D+00, -6.8D-01,  6.1D-01, r^2= 3.3D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.401364   6 C  s                45     -0.400191  10 C  s         
-    13     -0.175203   2 C  py               26      0.160595   6 C  s         
-    25     -0.156657   6 C  s         
+    25      0.985025   6 C  s                26      0.106658   6 C  s         
+    30     -0.082270   6 C  s                15      0.025903   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.322402D-01
-              MO Center=  2.7D-01,  3.9D-01,  2.5D-02, r^2= 3.5D+00
+ Vector    5  Occ=2.000000D+00  E=-8.100787D-01
+              MO Center=  1.1D-01, -9.5D-02,  3.5D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468896   2 C  s                45     -0.325081  10 C  s         
-    30     -0.294064   6 C  s                43     -0.178738  10 C  py        
-     6     -0.168076   1 C  s         
+    15      0.330372   2 C  s                45      0.251407  10 C  s         
+     6      0.231580   1 C  s                30      0.189924   6 C  s         
+    11      0.171660   2 C  s                10     -0.162589   2 C  s         
+    26      0.110747   6 C  s                40     -0.105399  10 C  s         
+    41      0.104333  10 C  s                25     -0.100198   6 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.745177D-01
-              MO Center= -1.8D-01,  2.9D-02, -4.9D-02, r^2= 3.0D+00
+ Vector    6  Occ=2.000000D+00  E=-6.955676D-01
+              MO Center= -5.5D-01, -4.0D-02, -1.4D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.183799   1 C  px               42     -0.156139  10 C  px        
+     6      0.495170   1 C  s                45     -0.425450  10 C  s         
+     1     -0.162817   1 C  s                 2      0.154142   1 C  s         
+    40      0.139243  10 C  s                41     -0.131058  10 C  s         
+    13     -0.106967   2 C  py               23      0.100502   5 H  s         
+    19      0.092855   3 H  s                21      0.093198   4 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.479871D-01
-              MO Center=  4.3D-02, -3.7D-02,  1.4D-01, r^2= 3.5D+00
+ Vector    7  Occ=2.000000D+00  E=-6.810189D-01
+              MO Center=  4.6D-01, -1.8D-01,  1.6D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.216152   1 C  py               27      0.205058   6 C  px        
-    30      0.192942   6 C  s                13      0.155963   2 C  py        
-    42     -0.153591  10 C  px                8      0.152627   1 C  py        
+    30      0.415010   6 C  s                45     -0.328074  10 C  s         
+     6     -0.239354   1 C  s                26      0.173995   6 C  s         
+    25     -0.165417   6 C  s                12      0.156897   2 C  px        
+    40      0.106929  10 C  s                41     -0.102399  10 C  s         
+    34      0.098247   7 H  s                15      0.097526   2 C  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.315595D-01
-              MO Center= -6.1D-01, -3.5D-01,  4.0D-02, r^2= 2.8D+00
+ Vector    8  Occ=2.000000D+00  E=-5.214435D-01
+              MO Center=  4.3D-01, -2.6D-01,  2.0D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.271538   1 C  pz                9      0.211428   1 C  pz        
-    28      0.167617   6 C  py               19     -0.159839   3 H  s         
+    15      0.465629   2 C  s                30     -0.279985   6 C  s         
+    45     -0.197553  10 C  s                 6     -0.179566   1 C  s         
+    27     -0.175890   6 C  px                3      0.147946   1 C  px        
+    43     -0.145722  10 C  py               11      0.138278   2 C  s         
+    10     -0.133983   2 C  s                36     -0.127406   8 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.809392D-01
-              MO Center= -2.3D-01, -3.7D-01,  1.3D-01, r^2= 3.2D+00
+ Vector    9  Occ=2.000000D+00  E=-4.551416D-01
+              MO Center=  4.3D-01, -2.7D-01,  2.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28     -0.177328   6 C  py                5      0.174337   1 C  pz        
-    27      0.172704   6 C  px               23      0.170898   5 H  s         
-    24      0.169982   5 H  s                43     -0.164692  10 C  py        
-    12     -0.160719   2 C  px               13      0.152671   2 C  py        
+    28      0.226708   6 C  py                3     -0.171610   1 C  px        
+    34     -0.161459   7 H  s                12      0.148552   2 C  px        
+    13      0.141907   2 C  py               42      0.142523  10 C  px        
+    32      0.141745   6 C  py               35     -0.126537   7 H  s         
+    36      0.120250   8 H  s                29     -0.115776   6 C  pz        
 
- Vector   13  Occ=2.000000D+00  E=-3.743672D-01
-              MO Center=  1.1D-01,  1.6D-01,  1.4D-01, r^2= 4.1D+00
+ Vector   10  Occ=2.000000D+00  E=-4.469552D-01
+              MO Center=  2.2D-01, -1.5D-01,  9.7D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.231022  10 C  px                4      0.201910   1 C  py        
-    28     -0.196042   6 C  py               46      0.170207  10 C  px        
-     8      0.162339   1 C  py        
+    27      0.206838   6 C  px                4      0.188029   1 C  py        
+    42     -0.174671  10 C  px               12     -0.166734   2 C  px        
+    23     -0.149028   5 H  s                51     -0.148386  12 H  s         
+    30      0.139386   6 C  s                43     -0.139338  10 C  py        
+     8      0.134007   1 C  py               46     -0.128453  10 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.570232D-01
-              MO Center=  4.3D-02,  2.4D-01,  1.6D-02, r^2= 3.4D+00
+ Vector   11  Occ=2.000000D+00  E=-4.363328D-01
+              MO Center= -4.8D-01,  2.7D-01, -3.2D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.225798   1 C  px               12     -0.223656   2 C  px        
-    42      0.193851  10 C  px                7      0.178335   1 C  px        
-    27      0.174358   6 C  px               52      0.159035  12 H  s         
-    37      0.156714   8 H  s                46      0.154984  10 C  px        
-    16     -0.151153   2 C  px        
+    44      0.229689  10 C  pz                5      0.183745   1 C  pz        
+    48      0.164790  10 C  pz               38     -0.156057   9 H  s         
+     4      0.138239   1 C  py               39     -0.138355   9 H  s         
+    49      0.136578  11 H  s                 9      0.133734   1 C  pz        
+    21      0.132213   4 H  s                14      0.128084   2 C  pz        
 
- Vector   15  Occ=2.000000D+00  E=-3.422055D-01
-              MO Center= -5.5D-02,  1.1D-01, -1.5D-01, r^2= 2.9D+00
+ Vector   12  Occ=2.000000D+00  E=-3.878741D-01
+              MO Center= -8.2D-01,  9.8D-02, -3.2D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.240538   2 C  py               43     -0.203089  10 C  py        
-    39     -0.201234   9 H  s                17      0.180218   2 C  py        
-    20      0.157071   3 H  s                29      0.153438   6 C  pz        
+     5      0.266653   1 C  pz                9      0.212327   1 C  pz        
+    44     -0.212172  10 C  pz               19     -0.182277   3 H  s         
+    48     -0.168805  10 C  pz               20     -0.165771   3 H  s         
+    21      0.158613   4 H  s                38      0.151787   9 H  s         
+    49     -0.152339  11 H  s                43     -0.143950  10 C  py        
 
- Vector   16  Occ=2.000000D+00  E=-1.654857D-01
-              MO Center=  6.3D-01,  2.9D-01, -1.7D-01, r^2= 2.7D+00
+ Vector   13  Occ=2.000000D+00  E=-3.714644D-01
+              MO Center= -2.9D-01, -5.2D-01,  2.3D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.416450  10 C  pz               33      0.409780   6 C  pz        
-    29      0.309034   6 C  pz               44     -0.308238  10 C  pz        
-    18      0.184935   2 C  pz               32      0.177397   6 C  py        
-    39      0.171443   9 H  s                28      0.157123   6 C  py        
+     4      0.219053   1 C  py               23     -0.203893   5 H  s         
+    24     -0.189805   5 H  s                 8      0.176648   1 C  py        
+    27     -0.172190   6 C  px               42      0.165844  10 C  px        
+     5     -0.149507   1 C  pz                3     -0.144488   1 C  px        
+    36     -0.135256   8 H  s                37     -0.131700   8 H  s         
 
- Vector   17  Occ=0.000000D+00  E=-1.951653D-02
-              MO Center=  3.2D-01,  5.5D-01, -7.1D-01, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.625290D-01
+              MO Center=  1.8D-01,  3.9D-01, -2.1D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.824732   9 H  s                45     -0.536891  10 C  s         
-    48      0.470061  10 C  pz               33      0.303662   6 C  pz        
-    44      0.284661  10 C  pz               30     -0.270500   6 C  s         
-    38      0.245061   9 H  s                50      0.215480  11 H  s         
-    29      0.213554   6 C  pz                6     -0.151208   1 C  s         
+    42     -0.255637  10 C  px               12      0.247356   2 C  px        
+    46     -0.214486  10 C  px                3     -0.199472   1 C  px        
+    27     -0.177840   6 C  px               51     -0.173376  12 H  s         
+    52     -0.169465  12 H  s                16      0.157005   2 C  px        
+     7     -0.152172   1 C  px               50      0.123116  11 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 3.354612D-02
-              MO Center=  2.0D-01, -1.5D-01, -3.5D-01, r^2= 2.7D+00
+ Vector   15  Occ=2.000000D+00  E=-3.366877D-01
+              MO Center=  3.6D-01, -2.3D-01,  1.7D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.799224   2 C  pz               39      0.753415   9 H  s         
-    20      0.499401   3 H  s                33     -0.403377   6 C  pz        
-    14      0.399759   2 C  pz               15     -0.372538   2 C  s         
-     6     -0.191529   1 C  s                 9      0.184285   1 C  pz        
-    29     -0.179680   6 C  pz               30      0.167624   6 C  s         
+    13      0.250690   2 C  py               43     -0.225504  10 C  py        
+    35      0.174997   7 H  s                47     -0.171635  10 C  py        
+     3     -0.169985   1 C  px               17      0.169410   2 C  py        
+    28     -0.168067   6 C  py               34      0.160068   7 H  s         
+    44      0.155823  10 C  pz                4     -0.149152   1 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.286666D-01
-              MO Center= -3.9D-01, -8.3D-02,  2.7D-01, r^2= 6.1D+00
+ Vector   16  Occ=2.000000D+00  E=-2.408992D-01
+              MO Center=  5.9D-01, -3.6D-01,  2.8D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.440841   1 C  s                22     -0.862526   4 H  s         
-    24     -0.858628   5 H  s                52     -0.684012  12 H  s         
-    37     -0.644669   8 H  s                45      0.611019  10 C  s         
-    30      0.590557   6 C  s                47      0.500289  10 C  py        
-    20     -0.483961   3 H  s                50     -0.475127  11 H  s         
+    33      0.323183   6 C  pz               29      0.297839   6 C  pz        
+    18      0.273589   2 C  pz               14      0.269273   2 C  pz        
+    32      0.190655   6 C  py               28      0.178343   6 C  py        
+    17      0.142894   2 C  py               13      0.141249   2 C  py        
+    39      0.134267   9 H  s                20      0.126018   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.616473D-01
-              MO Center= -9.8D-01,  2.3D-01,  3.2D-01, r^2= 4.8D+00
+ Vector   17  Occ=0.000000D+00  E= 3.983938D-02
+              MO Center=  5.1D-01, -3.5D-01,  2.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.089506   4 H  s                24     -0.969713   5 H  s         
-    50      0.909480  11 H  s                 8     -0.712270   1 C  py        
-     7      0.698831   1 C  px               46      0.695946  10 C  px        
-    52     -0.654358  12 H  s                47     -0.311141  10 C  py        
-    48     -0.203400  10 C  pz                3      0.197729   1 C  px        
+    33     -0.549233   6 C  pz               18      0.541495   2 C  pz        
+    32     -0.330220   6 C  py               14      0.325127   2 C  pz        
+    20      0.309920   3 H  s                17      0.302630   2 C  py        
+    29     -0.289434   6 C  pz               39      0.261825   9 H  s         
+    22     -0.248015   4 H  s                50     -0.240107  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.665635D-01
-              MO Center=  2.5D-01, -1.7D-01,  2.9D-01, r^2= 5.3D+00
+ Vector   18  Occ=0.000000D+00  E= 1.222345D-01
+              MO Center= -2.1D-01,  6.4D-03, -1.1D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.932203   7 H  s                37     -0.839713   8 H  s         
-     8      0.741869   1 C  py               24      0.655054   5 H  s         
-    32      0.640999   6 C  py               50      0.643272  11 H  s         
-    52     -0.550600  12 H  s                46      0.494891  10 C  px        
-    15     -0.443367   2 C  s                22     -0.439264   4 H  s         
+     6      1.283488   1 C  s                45      1.230697  10 C  s         
+    24     -0.695324   5 H  s                52     -0.685279  12 H  s         
+    30      0.662683   6 C  s                22     -0.654526   4 H  s         
+    20     -0.642896   3 H  s                39     -0.640123   9 H  s         
+    50     -0.619988  11 H  s                37     -0.548084   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.783795D-01
-              MO Center= -5.2D-01, -4.1D-02, -2.2D-01, r^2= 6.1D+00
+ Vector   19  Occ=0.000000D+00  E= 1.601011D-01
+              MO Center= -1.8D-01,  1.1D-01, -1.4D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.777176   1 C  s                20     -1.179083   3 H  s         
-    45     -0.872731  10 C  s                50      0.670770  11 H  s         
-    52      0.670804  12 H  s                30     -0.635598   6 C  s         
-    22     -0.611425   4 H  s                37      0.612522   8 H  s         
-    24     -0.512061   5 H  s                15     -0.498575   2 C  s         
+    52      0.866660  12 H  s                46     -0.815214  10 C  px        
+    24      0.751674   5 H  s                22     -0.686977   4 H  s         
+    39     -0.657984   9 H  s                20     -0.648130   3 H  s         
+    50     -0.645040  11 H  s                37      0.514925   8 H  s         
+     8      0.500329   1 C  py                7     -0.470060   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.028505D-01
-              MO Center= -2.6D-01,  5.0D-01, -7.8D-02, r^2= 5.9D+00
+ Vector   20  Occ=0.000000D+00  E= 1.712018D-01
+              MO Center=  6.2D-01, -5.0D-01,  4.1D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.640630  10 C  s                20     -0.948223   3 H  s         
-    52     -0.909972  12 H  s                50     -0.888075  11 H  s         
-     9     -0.845022   1 C  pz               15     -0.735492   2 C  s         
-    30     -0.730726   6 C  s                35      0.550068   7 H  s         
-    22      0.540864   4 H  s                37      0.480344   8 H  s         
+    37     -1.008718   8 H  s                35      0.973369   7 H  s         
+    24      0.718332   5 H  s                32      0.679127   6 C  py        
+     8      0.613767   1 C  py               52     -0.522973  12 H  s         
+    31      0.438217   6 C  px               46      0.403444  10 C  px        
+     6      0.363059   1 C  s                22     -0.360359   4 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.073099D-01
-              MO Center=  1.7D-01, -6.8D-01,  1.7D-01, r^2= 5.7D+00
+ Vector   21  Occ=0.000000D+00  E= 1.883677D-01
+              MO Center= -6.8D-01,  1.9D-01, -3.2D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.640519   6 C  s                20     -0.971656   3 H  s         
-    35     -0.965167   7 H  s                 9     -0.917471   1 C  pz        
-    37     -0.886092   8 H  s                24      0.734211   5 H  s         
-    22      0.555783   4 H  s                45     -0.513624  10 C  s         
-    52      0.379960  12 H  s                16     -0.346495   2 C  px        
+     6      1.772010   1 C  s                45     -1.709139  10 C  s         
+    39      0.856757   9 H  s                50      0.815366  11 H  s         
+    22     -0.801475   4 H  s                24     -0.794719   5 H  s         
+    20     -0.780770   3 H  s                52      0.724004  12 H  s         
+    47     -0.270527  10 C  py                7     -0.254743   1 C  px        
 
- Vector   25  Occ=0.000000D+00  E= 2.462379D-01
-              MO Center= -4.3D-01,  3.3D-02,  1.4D-01, r^2= 4.0D+00
+ Vector   22  Occ=0.000000D+00  E= 1.972823D-01
+              MO Center=  5.2D-01, -3.2D-01,  5.8D-02, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.721020   2 C  s                 6     -1.151803   1 C  s         
-     7     -1.048320   1 C  px               30     -0.870639   6 C  s         
-    45     -0.700575  10 C  s                47      0.655337  10 C  py        
-    16     -0.613224   2 C  px               46      0.604034  10 C  px        
-    50      0.557195  11 H  s                52     -0.521374  12 H  s         
+    30      1.487378   6 C  s                35     -0.918715   7 H  s         
+    37     -0.864614   8 H  s                39      0.695480   9 H  s         
+    45     -0.694490  10 C  s                 6     -0.686912   1 C  s         
+    52      0.610885  12 H  s                20      0.583394   3 H  s         
+    24      0.567792   5 H  s                50     -0.556470  11 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.481925D-01
-              MO Center=  3.9D-01,  1.1D-01,  3.0D-01, r^2= 6.1D+00
+ Vector   23  Occ=0.000000D+00  E= 2.010101D-01
+              MO Center= -2.1D-01,  8.9D-02,  5.5D-02, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.111259   7 H  s                37     -0.907646   8 H  s         
-    52      0.900729  12 H  s                50     -0.818081  11 H  s         
-    46     -0.809003  10 C  px               22      0.768160   4 H  s         
-    32      0.769874   6 C  py                8     -0.712947   1 C  py        
-    24     -0.708226   5 H  s                45     -0.531058  10 C  s         
+    30      1.110409   6 C  s                22      0.876119   4 H  s         
+    50      0.824775  11 H  s                 9     -0.731521   1 C  pz        
+    39     -0.711167   9 H  s                48     -0.714389  10 C  pz        
+    20     -0.702332   3 H  s                35     -0.673393   7 H  s         
+    37     -0.613094   8 H  s                45     -0.562374  10 C  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.534681D-01
-              MO Center=  2.7D-01,  3.4D-01,  2.2D-02, r^2= 4.5D+00
+ Vector   24  Occ=0.000000D+00  E= 2.102002D-01
+              MO Center= -9.4D-01,  2.6D-01, -4.8D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.755579   2 C  py               16      1.601627   2 C  px        
-    47      1.539824  10 C  py               45     -1.443622  10 C  s         
-    32     -1.421757   6 C  py               15      1.336160   2 C  s         
-     7      1.131370   1 C  px               37      0.967834   8 H  s         
-    35     -0.957445   7 H  s                 6      0.945095   1 C  s         
+    20      1.091674   3 H  s                39     -1.011831   9 H  s         
+    50      0.994934  11 H  s                22     -0.968236   4 H  s         
+     9      0.862325   1 C  pz               48     -0.808196  10 C  pz        
+    47     -0.465007  10 C  py                8      0.412710   1 C  py        
+     7     -0.232002   1 C  px                5      0.217547   1 C  pz        
 
- Vector   28  Occ=0.000000D+00  E= 4.069334D-01
-              MO Center=  8.2D-01, -2.3D-01,  1.3D-01, r^2= 3.7D+00
+ Vector   25  Occ=0.000000D+00  E= 2.407957D-01
+              MO Center=  2.3D-01, -2.3D-01,  2.0D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.329282   6 C  s                31      2.222125   6 C  px        
-    16      2.195601   2 C  px               17     -1.832458   2 C  py        
-    15      1.388355   2 C  s                47     -0.998102  10 C  py        
-    32     -0.867931   6 C  py                8      0.841015   1 C  py        
-    46     -0.794818  10 C  px               45      0.790721  10 C  s         
+    24      1.089064   5 H  s                52     -1.045034  12 H  s         
+    46      0.871470  10 C  px               35     -0.844619   7 H  s         
+    37      0.727896   8 H  s                 8      0.620348   1 C  py        
+    50      0.566559  11 H  s                22     -0.542728   4 H  s         
+     7     -0.525027   1 C  px               32     -0.520611   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.473521D-01
-              MO Center= -4.9D-01,  5.1D-02, -1.7D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.605980D-01
+              MO Center= -2.2D-01,  7.5D-03, -1.1D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.644598   1 C  py                4     -0.482957   1 C  py        
-    46     -0.464992  10 C  px               31      0.406259   6 C  px        
-    27     -0.390639   6 C  px               23      0.383311   5 H  s         
-    42      0.364928  10 C  px               47     -0.332667  10 C  py        
-    43      0.317005  10 C  py               21     -0.312770   4 H  s         
+    15      2.988803   2 C  s                45     -1.210629  10 C  s         
+     6     -1.036900   1 C  s                47      1.023023  10 C  py        
+     7     -0.957206   1 C  px               30     -0.786776   6 C  s         
+     8     -0.608292   1 C  py               16     -0.581043   2 C  px        
+    48     -0.428021  10 C  pz               31      0.347049   6 C  px        
+
+ Vector   27  Occ=0.000000D+00  E= 3.511098D-01
+              MO Center=  2.4D-01, -1.2D-01,  7.8D-02, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.877399   2 C  py               16      1.418068   2 C  px        
+     7      1.354610   1 C  px               45     -1.265870  10 C  s         
+    32     -1.221308   6 C  py               47      1.195283  10 C  py        
+     6      1.160164   1 C  s                37      1.128303   8 H  s         
+    35     -1.100903   7 H  s                18     -0.796277   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.392631D-01
+              MO Center=  1.1D+00, -5.7D-01,  5.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.950421   6 C  s                16     -2.614260   2 C  px        
+    31     -2.481967   6 C  px               15     -2.323821   2 C  s         
+    17      1.291016   2 C  py               18     -1.250249   2 C  pz        
+    32      1.105664   6 C  py               33     -1.090189   6 C  pz        
+     8     -0.869151   1 C  py               46      0.865508  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.472265D-01
+              MO Center= -4.2D-01,  7.6D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.593974  10 C  px                8      0.580320   1 C  py        
+     4     -0.456337   1 C  py               42      0.442928  10 C  px        
+    23      0.377048   5 H  s                 9     -0.359907   1 C  pz        
+    51      0.359043  12 H  s                47     -0.356829  10 C  py        
+    15     -0.333412   2 C  s                27     -0.288062   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.901108D-01
+              MO Center= -2.3D-01, -4.3D-01,  1.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.005956   1 C  px                3     -0.662589   1 C  px        
+    32     -0.540612   6 C  py               16      0.488655   2 C  px        
+    46     -0.469578  10 C  px               31     -0.440343   6 C  px        
+    48     -0.362596  10 C  pz               47      0.324019  10 C  py        
+    36      0.312817   8 H  s                34     -0.298363   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.008182D-01
+              MO Center=  3.8D-01, -2.2D-01,  1.6D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.578400   6 C  pz                9      0.562251   1 C  pz        
+    33      0.534905   6 C  pz               47      0.532443  10 C  py        
+    14     -0.446426   2 C  pz               48      0.425407  10 C  pz        
+     5     -0.280487   1 C  pz               43     -0.262730  10 C  py        
+    49     -0.261999  11 H  s                13     -0.260506   2 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.216270D-01
+              MO Center=  1.2D-01,  2.9D-01, -1.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.856792  10 C  py               16      0.842091   2 C  px        
+     7      0.622487   1 C  px               43      0.603619  10 C  py        
+     8      0.572975   1 C  py               15     -0.557181   2 C  s         
+    48      0.538359  10 C  pz               30     -0.530315   6 C  s         
+     3     -0.443131   1 C  px               44     -0.427134  10 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.587056D-01
+              MO Center= -3.3D-01,  1.2D-01, -1.4D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.917042  10 C  pz                9     -0.787377   1 C  pz        
+    47      0.564264  10 C  py               44     -0.555780  10 C  pz        
+     8     -0.540807   1 C  py                5      0.470489   1 C  pz        
+    19     -0.341790   3 H  s                21      0.333590   4 H  s         
+    38      0.333759   9 H  s                 4      0.294755   1 C  py        
+
+ Vector   34  Occ=0.000000D+00  E= 8.195147D-01
+              MO Center=  7.1D-01, -3.2D-01,  3.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.788980   6 C  pz               29     -0.683516   6 C  pz        
+    32      0.521840   6 C  py               17     -0.478473   2 C  py        
+    28     -0.454686   6 C  py               14      0.374101   2 C  pz        
+    48     -0.358117  10 C  pz               18     -0.293236   2 C  pz        
+    13      0.284135   2 C  py               16      0.282636   2 C  px        
+
+ Vector   35  Occ=0.000000D+00  E= 8.518322D-01
+              MO Center=  1.0D+00, -4.8D-01,  4.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.920823   6 C  s                34     -0.624438   7 H  s         
+    16     -0.573756   2 C  px               36     -0.502807   8 H  s         
+     8     -0.455247   1 C  py               46      0.444411  10 C  px        
+    27     -0.441434   6 C  px               31      0.399108   6 C  px        
+     9      0.390351   1 C  pz               33      0.388256   6 C  pz        
+
+ Vector   36  Occ=0.000000D+00  E= 8.540656D-01
+              MO Center=  2.2D-01, -3.0D-02,  3.8D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.884981   2 C  px               17      0.855758   2 C  py        
+     7      0.776704   1 C  px               47      0.644743  10 C  py        
+    12     -0.583832   2 C  px                8      0.498545   1 C  py        
+    13     -0.470733   2 C  py               48     -0.440822  10 C  pz        
+    36     -0.434306   8 H  s                51     -0.394300  12 H  s         
+
+ Vector   37  Occ=0.000000D+00  E= 8.922809D-01
+              MO Center= -1.2D-01, -2.7D-01,  1.4D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.460366   2 C  px               18      1.463224   2 C  pz        
+    30     -1.300867   6 C  s                46     -0.993660  10 C  px        
+     9     -0.944652   1 C  pz               17     -0.912912   2 C  py        
+    45      0.916887  10 C  s                 6      0.701178   1 C  s         
+     7     -0.622171   1 C  px               52      0.536460  12 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.277580D-01
+              MO Center= -1.5D-01, -1.2D-01, -4.2D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.085539   1 C  py               17     -1.069161   2 C  py        
+    48      1.062012  10 C  pz                9      0.972387   1 C  pz        
+    18     -0.900821   2 C  pz               16      0.877835   2 C  px        
+    47      0.696724  10 C  py               22     -0.647464   4 H  s         
+    46     -0.597031  10 C  px               50     -0.599485  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.912363D-01
+              MO Center= -6.1D-01,  9.7D-02, -2.8D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.019688   2 C  px               30     -0.784997   6 C  s         
+    18      0.542162   2 C  pz               19      0.536553   3 H  s         
+    46     -0.524715  10 C  px               21      0.503405   4 H  s         
+    38      0.476851   9 H  s                49      0.469030  11 H  s         
+    20     -0.448533   3 H  s                 8      0.410556   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 1.000713D+00
+              MO Center=  1.8D-01, -2.1D-02, -2.9D-03, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.441767  10 C  px               17     -1.111180   2 C  py        
+    52     -0.867124  12 H  s                 8      0.861099   1 C  py        
+    16     -0.847831   2 C  px                6     -0.808572   1 C  s         
+     9     -0.767750   1 C  pz               45      0.756380  10 C  s         
+    24      0.749033   5 H  s                37     -0.748155   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.049488D+00
+              MO Center= -8.0D-01,  1.3D-02, -3.0D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.866079   3 H  s                19     -0.652553   3 H  s         
+    22     -0.628946   4 H  s                18      0.624259   2 C  pz        
+    50     -0.617388  11 H  s                21      0.552063   4 H  s         
+    39      0.545681   9 H  s                49      0.505046  11 H  s         
+     5     -0.465390   1 C  pz               38     -0.464908   9 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.059727D+00
+              MO Center=  8.4D-01, -4.9D-01,  4.6D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.501208   6 C  py               37     -1.322062   8 H  s         
+    35      1.288289   7 H  s                31      1.034912   6 C  px        
+    46     -0.841076  10 C  px               28     -0.722939   6 C  py        
+     8     -0.620024   1 C  py               22      0.598045   4 H  s         
+    33     -0.593540   6 C  pz               52      0.519580  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.089385D+00
+              MO Center= -7.7D-01,  3.8D-01, -1.4D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50     -0.919634  11 H  s                22      0.879388   4 H  s         
+    39      0.785015   9 H  s                49      0.680086  11 H  s         
+    20     -0.626342   3 H  s                21     -0.620775   4 H  s         
+     9     -0.591595   1 C  pz               48      0.565415  10 C  pz        
+    23      0.478304   5 H  s                32     -0.409223   6 C  py        
+
+ Vector   44  Occ=0.000000D+00  E= 1.091180D+00
+              MO Center= -3.0D-01, -1.4D-01, -3.8D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.806068   9 H  s                23     -0.711513   5 H  s         
+    20     -0.656213   3 H  s                38     -0.608716   9 H  s         
+    51      0.596013  12 H  s                24      0.586973   5 H  s         
+    17      0.504671   2 C  py               19      0.492336   3 H  s         
+    52     -0.483565  12 H  s                50     -0.386061  11 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.119775D+00
+              MO Center=  3.6D-01,  1.5D-03,  3.4D-02, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.951374  12 H  s                24      0.916853   5 H  s         
+    51     -0.840124  12 H  s                23     -0.699262   5 H  s         
+    35     -0.613006   7 H  s                37     -0.558052   8 H  s         
+    31      0.513297   6 C  px               30      0.482122   6 C  s         
+    32     -0.382570   6 C  py                6     -0.370584   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.161908D+00
+              MO Center= -5.7D-01,  3.4D-01, -3.9D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.840096  10 C  py               52     -0.818569  12 H  s         
+    24      0.775403   5 H  s                 8      0.698043   1 C  py        
+     6     -0.626874   1 C  s                46      0.607728  10 C  px        
+    38      0.567392   9 H  s                39     -0.546352   9 H  s         
+    49      0.532375  11 H  s                50     -0.527406  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.173057D+00
+              MO Center=  2.0D-01, -3.1D-01,  2.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.715193   2 C  px               30     -1.636622   6 C  s         
+    31      1.502496   6 C  px               17     -1.364636   2 C  py        
+    18      1.293270   2 C  pz               35     -0.787668   7 H  s         
+    45      0.771924  10 C  s                37     -0.729032   8 H  s         
+     8      0.650445   1 C  py               12     -0.648666   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.428597D+00
+              MO Center=  4.8D-01, -3.1D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.305728   6 C  s                26     -1.252055   6 C  s         
+    11     -0.927552   2 C  s                15      0.927422   2 C  s         
+    16     -0.831053   2 C  px               37     -0.622154   8 H  s         
+    35     -0.614763   7 H  s                45      0.577713  10 C  s         
+     2     -0.546300   1 C  s                41     -0.543759  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.529006D+00
+              MO Center=  6.6D-01, -4.1D-01,  3.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.202798   2 C  py               16      2.339136   2 C  px        
+    32     -2.246746   6 C  py               45     -1.638740  10 C  s         
+    31     -1.522989   6 C  px               18     -1.391507   2 C  pz        
+     6      1.371006   1 C  s                33      1.017054   6 C  pz        
+     7      0.894829   1 C  px               35     -0.798661   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.757451D+00
+              MO Center=  4.3D-01, -2.7D-01,  1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.803402   6 C  s                 6     -2.155605   1 C  s         
+    16     -1.868544   2 C  px               15     -1.800909   2 C  s         
+    45     -1.793969  10 C  s                26     -1.308098   6 C  s         
+     2      0.970256   1 C  s                41      0.943045  10 C  s         
+    31     -0.926980   6 C  px               11      0.717922   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.909517D+00
+              MO Center=  7.4D-02, -6.0D-02,  2.8D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.118919   2 C  s                45     -2.888833  10 C  s         
+     6     -2.561065   1 C  s                30     -2.307638   6 C  s         
+    11     -1.632202   2 C  s                41      1.019364  10 C  s         
+     2      0.870505   1 C  s                31      0.680699   6 C  px        
+     7     -0.593525   1 C  px               47      0.536453  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.050349D+00
+              MO Center= -5.5D-01,  1.2D-01, -2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.281339   1 C  s                45     -4.155819  10 C  s         
+    17      2.344015   2 C  py               16      1.654921   2 C  px        
+     2     -1.520514   1 C  s                41      1.475940  10 C  s         
+    18     -0.988251   2 C  pz               32     -0.837141   6 C  py        
+    47      0.810224  10 C  py                7      0.777206   1 C  px        
 
 
  center of mass
  --------------
- x =  -0.00201356 y =   0.08646119 z =   0.04653949
+ x =   0.15908684 y =  -0.23267385 z =   0.09426326
 
  moments of inertia (a.u.)
  ------------------
-         196.940301155153         -13.371175581273          -2.367709687120
-         -13.371175581273         217.614000123881          34.660268519467
-          -2.367709687120          34.660268519467         374.128073649742
+         207.787703797346         -24.566673170894         -22.550936960355
+         -24.566673170894         245.885311178703          74.501265803705
+         -22.550936960355          74.501265803705         336.266895947851
 
      Multipole analysis of the density
      ---------------------------------
@@ -60741,19 +99990,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.345112      0.268805      0.268805     -0.882722
-     1   0 1 0     -0.101475     -1.307949     -1.307949      2.514423
-     1   0 0 1     -0.041648     -0.620619     -0.620619      1.199589
+     1   1 0 0     -0.181788     -2.043633     -2.043633      3.905478
+     1   0 1 0      0.060376      3.522535      3.522535     -6.984694
+     1   0 0 1     -0.093239     -1.235144     -1.235144      2.377049
 
-     2   2 0 0    -19.628092    -73.639848    -73.639848    127.651605
-     2   1 1 0      0.855532     -4.590694     -4.590694     10.036921
-     2   1 0 1     -0.427281     -0.643313     -0.643313      0.859346
-     2   0 2 0    -20.441356    -66.814291    -66.814291    113.187227
-     2   0 1 1      0.382709     10.618113     10.618113    -20.853518
-     2   0 0 2    -20.900191    -19.004864    -19.004864     17.109536
+     2   2 0 0    -18.989426    -70.509330    -70.509330    122.029235
+     2   1 1 0      0.444169     -7.582583     -7.582583     15.609336
+     2   1 0 1      0.126046     -6.859989     -6.859989     13.846024
+     2   0 2 0    -19.441051    -59.618197    -59.618197     99.795344
+     2   0 1 1     -0.644723     23.425918     23.425918    -47.496558
+     2   0 0 2    -20.400722    -30.728606    -30.728606     41.056491
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -60774,27 +100084,27 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.427205  -1.280932   0.266098   -0.001149   0.002158  -0.001694
-   2 C       0.111984   0.080137   0.114232   -0.011237   0.017815  -0.010019
-   3 H      -3.011410  -1.884039  -1.625135    0.001407   0.000263  -0.000192
-   4 H      -3.921014  -0.066610   1.018451   -0.001815  -0.001644  -0.001631
-   5 H      -2.257547  -2.956411   1.448083    0.000334   0.002590  -0.001914
-   6 C       2.374852  -1.165536   0.388337   -0.001350   0.001491  -0.020037
-   7 H       2.451209  -2.911581   1.397936   -0.002603   0.015749   0.007206
-   8 H       4.072985  -0.032734   0.226284   -0.004365   0.003762  -0.002111
-   9 H       0.612783   0.470902  -2.445943    0.022497  -0.049444  -0.013737
-  10 C       0.070847   2.754896  -0.533468   -0.004117   0.003185   0.023524
-  11 H      -1.504993   3.878026   0.203714    0.003301   0.004837   0.020633
-  12 H       1.892394   3.685486  -0.434993   -0.000904  -0.000762  -0.000027
+   1 C      -2.242211  -1.558523   0.351015   -0.000563   0.000578  -0.001757
+   2 C       0.303121  -0.295909   0.203819   -0.003292   0.002093  -0.003712
+   3 H      -2.977673  -2.033124  -1.509304   -0.000365   0.000260   0.008211
+   4 H      -3.625326  -0.320969   1.219495    0.005557  -0.006636  -0.004737
+   5 H      -2.163156  -3.283582   1.440173   -0.001331   0.008051  -0.005649
+   6 C       2.400388  -1.277755   1.154103   -0.002869   0.004635  -0.006047
+   7 H       2.349006  -3.025774   2.184075   -0.002852   0.008374  -0.003587
+   8 H       4.209794  -0.346296   0.966250   -0.002177  -0.001028  -0.000663
+   9 H      -0.189426   1.632249  -3.121105    0.004393  -0.007250   0.015963
+  10 C       0.375716   2.123468  -1.223640    0.001555  -0.000644   0.003608
+  11 H      -0.958418   3.465080  -0.445666    0.007094  -0.007534  -0.001222
+  12 H       2.238597   2.980033  -1.268648   -0.005150  -0.000901  -0.000408
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
-string: finished bead   6 energy=       -156.211372
+ string: finished bead   6 energy=       -156.369948
  string: running bead                     7
 
                                  NWChem DFT Module
@@ -60804,6 +100114,16 @@ string: finished bead   6 energy=       -156.211372
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -60820,9 +100140,9 @@ string: finished bead   6 energy=       -156.211372
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -60851,7 +100171,7 @@ string: finished bead   6 energy=       -156.211372
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -60863,330 +100183,572 @@ string: finished bead   6 energy=       -156.211372
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    423.7
-   Time prior to 1st pass:    423.7
+   Time after variat. SCF:     72.3
+   Time prior to 1st pass:     72.3
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215280
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.948D+05 #integrals = 8.870D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1148074
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
- Grid integrated density:      32.000039623994
- Requested integration accuracy:   0.10E-05
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2886575277 -2.77D+02  1.53D-03  3.09D-03   424.5
- Grid integrated density:      32.000039380862
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     2   -156.2892849917 -6.27D-04  7.20D-04  5.45D-04   424.8
- Grid integrated density:      32.000039380941
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     3   -156.2892945381 -9.55D-06  3.50D-04  5.01D-04   425.1
- Grid integrated density:      32.000039384234
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     4   -156.2893596021 -6.51D-05  7.27D-05  2.10D-05   425.4
- Grid integrated density:      32.000039380080
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     5   -156.2893621571 -2.55D-06  2.49D-05  1.08D-06   425.8
- Grid integrated density:      32.000039379250
- Requested integration accuracy:   0.10E-05
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2893623186 -1.61D-07  5.69D-06  6.60D-08   426.1
- Grid integrated density:      32.000039379941
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     7   -156.2893623280 -9.45D-09  2.37D-06  4.18D-09   426.4
+ d= 0,ls=0.0,diis     1   -156.3708175640 -2.77D+02  9.18D-04  2.29D-03    72.4
+ d= 0,ls=0.0,diis     2   -156.3711064622 -2.89D-04  4.48D-04  4.75D-04    72.4
+ d= 0,ls=0.0,diis     3   -156.3711457161 -3.93D-05  1.79D-04  1.69D-04    72.4
+ d= 0,ls=0.0,diis     4   -156.3711662256 -2.05D-05  3.91D-05  5.31D-06    72.5
+ d= 0,ls=0.0,diis     5   -156.3711668525 -6.27D-07  1.11D-05  5.85D-07    72.5
+ d= 0,ls=0.0,diis     6   -156.3711669297 -7.72D-08  2.07D-06  8.61D-09    72.5
 
 
-         Total DFT energy =     -156.289362328011
-      One electron energy =     -447.355426832486
-           Coulomb energy =      194.909177330895
-    Exchange-Corr. energy =      -24.563857027209
- Nuclear repulsion energy =      120.720744200788
+         Total DFT energy =     -156.371166929680
+      One electron energy =     -446.797775565939
+           Coulomb energy =      194.690296116129
+    Exchange-Corr. energy =      -24.639703049604
+ Nuclear repulsion energy =      120.376015569733
 
- Numeric. integr. density =       32.000039379941
+ Numeric. integr. density =       32.000012021565
 
-     Total iterative time =      2.7s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.008775D+01
-              MO Center=  1.2D+00, -5.9D-01,  2.7D-01, r^2= 2.9D-02
+ Vector    1  Occ=2.000000D+00  E=-1.012565D+01
+              MO Center=  1.6D-01, -1.6D-01,  1.0D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985462   6 C  s         
+    10      0.985497   2 C  s                11      0.110200   2 C  s         
+    15     -0.096681   2 C  s                30      0.034080   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.261605D-01
-              MO Center=  5.3D-02,  1.4D-01, -3.3D-02, r^2= 1.6D+00
+ Vector    2  Occ=2.000000D+00  E=-1.010985D+01
+              MO Center= -1.2D+00, -8.2D-01,  1.8D-01, r^2= 6.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.382301   2 C  s                45      0.238288  10 C  s         
-     6      0.191248   1 C  s                10     -0.167408   2 C  s         
-    11      0.165352   2 C  s                30      0.158122   6 C  s         
+     1      0.983396   1 C  s                 2      0.112560   1 C  s         
+     6     -0.096093   1 C  s                40     -0.072835  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.975254D-01
-              MO Center= -8.0D-01, -2.7D-01,  5.3D-02, r^2= 2.4D+00
+ Vector    3  Occ=2.000000D+00  E=-1.010635D+01
+              MO Center=  1.9D-01,  1.1D+00, -6.5D-01, r^2= 6.6D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.562474   1 C  s                45     -0.279366  10 C  s         
-     1     -0.184019   1 C  s                 2      0.174114   1 C  s         
+    40      0.983271  10 C  s                41      0.112439  10 C  s         
+    45     -0.095764  10 C  s                 1      0.071562   1 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.716710D-01
-              MO Center=  5.6D-01,  1.7D-01,  7.3D-02, r^2= 2.4D+00
+ Vector    4  Occ=2.000000D+00  E=-1.009748D+01
+              MO Center=  1.3D+00, -6.8D-01,  6.1D-01, r^2= 3.3D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.415874   6 C  s                45     -0.400930  10 C  s         
-    26      0.169699   6 C  s                25     -0.163736   6 C  s         
-    13     -0.150217   2 C  py        
+    25      0.985032   6 C  s                26      0.106611   6 C  s         
+    30     -0.082005   6 C  s                15      0.025747   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.213609D-01
-              MO Center=  2.4D-01,  3.1D-01,  4.8D-02, r^2= 3.6D+00
+ Vector    5  Occ=2.000000D+00  E=-8.086151D-01
+              MO Center=  1.1D-01, -1.0D-01,  3.8D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468795   2 C  s                45     -0.276695  10 C  s         
-    30     -0.266735   6 C  s                43     -0.195108  10 C  py        
-     6     -0.180312   1 C  s                27     -0.150676   6 C  px        
+    15      0.330803   2 C  s                45      0.249236  10 C  s         
+     6      0.233552   1 C  s                30      0.191503   6 C  s         
+    11      0.171723   2 C  s                10     -0.162461   2 C  s         
+    26      0.111314   6 C  s                40     -0.104331  10 C  s         
+    41      0.103374  10 C  s                25     -0.100734   6 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.692928D-01
-              MO Center= -1.1D-01,  2.5D-01, -8.7D-02, r^2= 3.1D+00
+ Vector    6  Occ=2.000000D+00  E=-6.946849D-01
+              MO Center= -5.3D-01, -4.5D-03, -1.6D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.157096   1 C  px               43      0.151469  10 C  py        
+     6      0.488053   1 C  s                45     -0.433858  10 C  s         
+     1     -0.160452   1 C  s                 2      0.151873   1 C  s         
+    40      0.142063  10 C  s                41     -0.133856  10 C  s         
+    13     -0.108027   2 C  py               23      0.099078   5 H  s         
+    19      0.091219   3 H  s                21      0.091526   4 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.466568D-01
-              MO Center=  1.4D-01, -4.5D-02,  1.4D-01, r^2= 3.4D+00
+ Vector    7  Occ=2.000000D+00  E=-6.806290D-01
+              MO Center=  4.4D-01, -1.9D-01,  1.6D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.214317   1 C  py               27      0.200805   6 C  px        
-    30      0.186868   6 C  s                42     -0.186175  10 C  px        
-    12     -0.185060   2 C  px        
+    30      0.415569   6 C  s                45     -0.320200  10 C  s         
+     6     -0.251717   1 C  s                26      0.173831   6 C  s         
+    25     -0.165170   6 C  s                12      0.158135   2 C  px        
+    40      0.104406  10 C  s                41     -0.100067  10 C  s         
+    34      0.097579   7 H  s                15      0.096523   2 C  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.298021D-01
-              MO Center= -2.2D-01, -2.8D-01,  7.5D-02, r^2= 3.2D+00
+ Vector    8  Occ=2.000000D+00  E=-5.214872D-01
+              MO Center=  4.4D-01, -2.7D-01,  2.1D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.222595   6 C  py                5      0.186223   1 C  pz        
-    21      0.157891   4 H  s         
+    15      0.465121   2 C  s                30     -0.281113   6 C  s         
+    45     -0.194916  10 C  s                 6     -0.180242   1 C  s         
+    27     -0.175824   6 C  px                3      0.145750   1 C  px        
+    43     -0.144811  10 C  py               11      0.138513   2 C  s         
+    10     -0.134147   2 C  s                36     -0.127193   8 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.910143D-01
-              MO Center= -6.4D-01, -2.5D-01, -1.2D-01, r^2= 3.2D+00
+ Vector    9  Occ=2.000000D+00  E=-4.546659D-01
+              MO Center=  4.3D-01, -2.7D-01,  2.1D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.288300   1 C  pz                9      0.231976   1 C  pz        
-    19     -0.194884   3 H  s                20     -0.181985   3 H  s         
+    28      0.224389   6 C  py                3     -0.173251   1 C  px        
+    34     -0.158169   7 H  s                13      0.146939   2 C  py        
+    12      0.142457   2 C  px               32      0.141254   6 C  py        
+    42      0.138885  10 C  px               35     -0.124542   7 H  s         
+    36      0.124698   8 H  s                29     -0.111513   6 C  pz        
 
- Vector   13  Occ=2.000000D+00  E=-3.732660D-01
-              MO Center= -1.8D-01, -2.5D-01,  2.3D-01, r^2= 3.8D+00
+ Vector   10  Occ=2.000000D+00  E=-4.463373D-01
+              MO Center=  2.1D-01, -1.6D-01,  9.5D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.211999   1 C  py               27     -0.194209   6 C  px        
-     3     -0.182317   1 C  px               21      0.174951   4 H  s         
-     8      0.173221   1 C  py               22      0.170257   4 H  s         
-    36     -0.164264   8 H  s                37     -0.160008   8 H  s         
-    23     -0.155293   5 H  s                42      0.152268  10 C  px        
+    27      0.203341   6 C  px                4      0.191173   1 C  py        
+    42     -0.178625  10 C  px               12     -0.172223   2 C  px        
+    23     -0.149938   5 H  s                51     -0.148642  12 H  s         
+     8      0.136395   1 C  py               30      0.136507   6 C  s         
+    43     -0.133322  10 C  py               46     -0.131426  10 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.521449D-01
-              MO Center= -6.2D-02,  4.6D-01, -2.2D-02, r^2= 3.2D+00
+ Vector   11  Occ=2.000000D+00  E=-4.348120D-01
+              MO Center= -5.1D-01,  2.5D-01, -3.1D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.239216   2 C  px               42     -0.233445  10 C  px        
-     3     -0.214637   1 C  px               52     -0.207069  12 H  s         
-    46     -0.185998  10 C  px               51     -0.184247  12 H  s         
-     7     -0.168308   1 C  px                4     -0.156675   1 C  py        
-    27     -0.154636   6 C  px        
+    44      0.225347  10 C  pz                5      0.192713   1 C  pz        
+    48      0.162738  10 C  pz               38     -0.151070   9 H  s         
+     9      0.140623   1 C  pz               49      0.137698  11 H  s         
+    39     -0.135078   9 H  s                 4      0.134246   1 C  py        
+    21      0.132951   4 H  s                14      0.131335   2 C  pz        
 
- Vector   15  Occ=2.000000D+00  E=-3.241165D-01
-              MO Center=  8.5D-02,  3.5D-01, -1.0D-01, r^2= 2.9D+00
+ Vector   12  Occ=2.000000D+00  E=-3.870748D-01
+              MO Center= -8.0D-01,  1.4D-01, -3.3D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.280298   2 C  py               17      0.210436   2 C  py        
-    44      0.209026  10 C  pz               43     -0.195452  10 C  py        
-    48      0.179227  10 C  pz               39     -0.175741   9 H  s         
-    29      0.153072   6 C  pz        
+     5      0.259625   1 C  pz               44     -0.219197  10 C  pz        
+     9      0.206901   1 C  pz               19     -0.177124   3 H  s         
+    48     -0.174496  10 C  pz               20     -0.160914   3 H  s         
+    21      0.160073   4 H  s                38      0.154528   9 H  s         
+    49     -0.154931  11 H  s                22      0.143498   4 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.122799D-01
-              MO Center=  6.0D-01, -3.5D-02, -3.4D-02, r^2= 2.3D+00
+ Vector   13  Occ=2.000000D+00  E=-3.709758D-01
+              MO Center= -2.6D-01, -4.8D-01,  2.0D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.356350   6 C  pz               18      0.316663   2 C  pz        
-    29      0.313485   6 C  pz               14      0.268682   2 C  pz        
-    48     -0.234163  10 C  pz               44     -0.212145  10 C  pz        
-    39      0.196446   9 H  s                32      0.163326   6 C  py        
-    28      0.150615   6 C  py        
+     4      0.217426   1 C  py               23     -0.202347   5 H  s         
+    24     -0.189045   5 H  s                42      0.177423  10 C  px        
+     8      0.174870   1 C  py               27     -0.163613   6 C  px        
+     5     -0.150508   1 C  pz               46      0.136467  10 C  px        
+     3     -0.135718   1 C  px               36     -0.133154   8 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.459561D-02
-              MO Center=  3.7D-01, -2.6D-01,  2.7D-02, r^2= 2.7D+00
+ Vector   14  Occ=2.000000D+00  E=-3.631790D-01
+              MO Center=  1.6D-01,  3.4D-01, -2.0D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.675613   2 C  pz               33     -0.559323   6 C  pz        
-    20      0.449023   3 H  s                39      0.398400   9 H  s         
-    14      0.374275   2 C  pz               29     -0.274999   6 C  pz        
-    32     -0.217054   6 C  py               30      0.184793   6 C  s         
-     6     -0.180710   1 C  s                 9      0.173177   1 C  pz        
+    42     -0.247526  10 C  px               12      0.243885   2 C  px        
+    46     -0.207989  10 C  px                3     -0.197302   1 C  px        
+    27     -0.180488   6 C  px               51     -0.164129  12 H  s         
+    52     -0.159124  12 H  s                16      0.154789   2 C  px        
+     7     -0.150938   1 C  px               50      0.122466  11 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 6.319398D-02
-              MO Center= -9.3D-02,  9.1D-01, -8.4D-01, r^2= 2.9D+00
+ Vector   15  Occ=2.000000D+00  E=-3.366586D-01
+              MO Center=  3.4D-01, -2.3D-01,  1.7D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.089365   9 H  s                45     -1.022230  10 C  s         
-    50      0.548044  11 H  s                48      0.542152  10 C  pz        
-     6     -0.389281   1 C  s                22      0.300564   4 H  s         
-    20      0.272538   3 H  s                30     -0.246386   6 C  s         
-    15     -0.244915   2 C  s                44      0.235667  10 C  pz        
+    13      0.245044   2 C  py               43     -0.225345  10 C  py        
+     3     -0.179983   1 C  px               47     -0.172464  10 C  py        
+    35      0.170200   7 H  s                17      0.165872   2 C  py        
+    28     -0.163147   6 C  py               34      0.156198   7 H  s         
+     4     -0.149570   1 C  py               37     -0.147120   8 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.350684D-01
-              MO Center=  5.2D-02, -8.9D-02,  1.6D-01, r^2= 6.1D+00
+ Vector   16  Occ=2.000000D+00  E=-2.410972D-01
+              MO Center=  5.9D-01, -3.5D-01,  2.8D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.339620   1 C  s                24     -0.953669   5 H  s         
-    52     -0.872862  12 H  s                37     -0.720451   8 H  s         
-    30      0.633743   6 C  s                22     -0.561345   4 H  s         
-    31      0.502420   6 C  px               35     -0.460736   7 H  s         
-    47      0.429084  10 C  py               20     -0.417838   3 H  s         
+    33      0.322528   6 C  pz               29      0.297415   6 C  pz        
+    18      0.270724   2 C  pz               14      0.267302   2 C  pz        
+    32      0.190721   6 C  py               28      0.177791   6 C  py        
+    17      0.146928   2 C  py               13      0.145293   2 C  py        
+    39      0.132266   9 H  s                20      0.125649   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.631800D-01
-              MO Center= -4.6D-01,  9.4D-01, -8.9D-04, r^2= 4.7D+00
+ Vector   17  Occ=0.000000D+00  E= 3.905188D-02
+              MO Center=  5.2D-01, -3.4D-01,  2.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.119788  11 H  s                22      0.907038   4 H  s         
-    46      0.852589  10 C  px               52     -0.784026  12 H  s         
-     7      0.646297   1 C  px               39     -0.596235   9 H  s         
-    48     -0.526827  10 C  pz               35      0.405534   7 H  s         
-    37     -0.330478   8 H  s                47     -0.313467  10 C  py        
+    33     -0.548028   6 C  pz               18      0.537443   2 C  pz        
+    32     -0.328834   6 C  py               14      0.323367   2 C  pz        
+    17      0.305250   2 C  py               20      0.296533   3 H  s         
+    29     -0.290017   6 C  pz               39      0.260255   9 H  s         
+    22     -0.252898   4 H  s                50     -0.247026  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.692085D-01
-              MO Center= -1.8D-01, -6.3D-01,  4.2D-01, r^2= 5.0D+00
+ Vector   18  Occ=0.000000D+00  E= 1.220192D-01
+              MO Center= -2.0D-01,  3.9D-03, -1.0D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.995755   5 H  s                 8      0.948662   1 C  py        
-    22     -0.875154   4 H  s                35      0.869616   7 H  s         
-    37     -0.817920   8 H  s                32      0.673345   6 C  py        
-    47      0.342332  10 C  py               33     -0.283866   6 C  pz        
-    45     -0.284398  10 C  s                 4      0.260282   1 C  py        
+     6      1.276292   1 C  s                45      1.231829  10 C  s         
+    24     -0.699299   5 H  s                52     -0.691645  12 H  s         
+    30      0.663906   6 C  s                22     -0.645756   4 H  s         
+    20     -0.638965   3 H  s                39     -0.632914   9 H  s         
+    50     -0.619347  11 H  s                37     -0.545418   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.795843D-01
-              MO Center= -7.1D-01,  9.2D-02, -1.9D-01, r^2= 5.8D+00
+ Vector   19  Occ=0.000000D+00  E= 1.600183D-01
+              MO Center= -2.1D-01,  9.5D-02, -1.4D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.692719   1 C  s                20     -1.153070   3 H  s         
-    45     -0.901230  10 C  s                50      0.858768  11 H  s         
-    22     -0.692960   4 H  s                52      0.574015  12 H  s         
-    30     -0.543599   6 C  s                37      0.520394   8 H  s         
-    47     -0.468378  10 C  py               24     -0.460912   5 H  s         
+    52      0.850201  12 H  s                46     -0.810778  10 C  px        
+    24      0.753269   5 H  s                22     -0.690018   4 H  s         
+    20     -0.664342   3 H  s                39     -0.655020   9 H  s         
+    50     -0.647963  11 H  s                 8      0.508760   1 C  py        
+    37      0.499015   8 H  s                 7     -0.470730   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.009970D-01
-              MO Center=  8.6D-01,  4.7D-01,  1.4D-01, r^2= 5.5D+00
+ Vector   20  Occ=0.000000D+00  E= 1.703819D-01
+              MO Center=  6.3D-01, -4.8D-01,  3.9D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -1.499555  10 C  s                30      1.483401   6 C  s         
-    52      1.019560  12 H  s                35     -0.964931   7 H  s         
-    37     -0.928528   8 H  s                50      0.755418  11 H  s         
-    15      0.486906   2 C  s                48     -0.457764  10 C  pz        
-    17      0.429142   2 C  py               20      0.365146   3 H  s         
+    37     -1.003918   8 H  s                35      0.970653   7 H  s         
+    24      0.679324   5 H  s                32      0.673196   6 C  py        
+     8      0.590318   1 C  py               52     -0.526674  12 H  s         
+    31      0.442152   6 C  px               46      0.413876  10 C  px        
+     6      0.396771   1 C  s                45     -0.394744  10 C  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.088451D-01
-              MO Center= -9.5D-01, -6.8D-01, -1.0D-01, r^2= 4.4D+00
+ Vector   21  Occ=0.000000D+00  E= 1.875603D-01
+              MO Center= -6.6D-01,  2.0D-01, -3.1D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.324934   3 H  s                 9      1.228728   1 C  pz        
-    30     -0.934628   6 C  s                24     -0.830638   5 H  s         
-    22     -0.821339   4 H  s                35      0.512719   7 H  s         
-    15      0.473181   2 C  s                37      0.436914   8 H  s         
-    39     -0.401365   9 H  s                18     -0.388486   2 C  pz        
+     6      1.742756   1 C  s                45     -1.711893  10 C  s         
+    39      0.832771   9 H  s                50      0.823615  11 H  s         
+    24     -0.804602   5 H  s                22     -0.783658   4 H  s         
+    20     -0.773050   3 H  s                52      0.742705  12 H  s         
+    47     -0.287691  10 C  py                7     -0.261219   1 C  px        
 
- Vector   25  Occ=0.000000D+00  E= 2.393377D-01
-              MO Center=  1.1D-01, -1.6D-01,  3.2D-01, r^2= 6.0D+00
+ Vector   22  Occ=0.000000D+00  E= 1.972246D-01
+              MO Center=  7.9D-01, -4.5D-01,  2.3D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.056885   7 H  s                24     -0.951037   5 H  s         
-    52      0.807590  12 H  s                22      0.782181   4 H  s         
-    46     -0.781057  10 C  px               50     -0.731150  11 H  s         
-     8     -0.703379   1 C  py               37     -0.674228   8 H  s         
-    32      0.634781   6 C  py               45     -0.622504  10 C  s         
+    30      1.658449   6 C  s                35     -1.010526   7 H  s         
+    37     -0.963294   8 H  s                45     -0.768785  10 C  s         
+     6     -0.761813   1 C  s                52      0.676637  12 H  s         
+    24      0.623680   5 H  s                39      0.551495   9 H  s         
+    20      0.469119   3 H  s                50     -0.394498  11 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.562633D-01
-              MO Center= -4.9D-01, -1.0D-02,  5.8D-02, r^2= 3.6D+00
+ Vector   23  Occ=0.000000D+00  E= 2.003660D-01
+              MO Center= -5.0D-01,  1.9D-01, -1.1D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.856489   2 C  s                 6     -1.232375   1 C  s         
-     7     -1.072923   1 C  px               47      0.935290  10 C  py        
-    45     -0.856979  10 C  s                16     -0.743248   2 C  px        
-    30     -0.718967   6 C  s                 8     -0.588606   1 C  py        
-    31      0.419718   6 C  px               46      0.393193  10 C  px        
+    22      0.938366   4 H  s                50      0.885540  11 H  s         
+    30      0.834617   6 C  s                39     -0.817738   9 H  s         
+     9     -0.792585   1 C  pz               20     -0.795910   3 H  s         
+    48     -0.778935  10 C  pz               35     -0.505587   7 H  s         
+    37     -0.459979   8 H  s                47     -0.460314  10 C  py        
 
- Vector   27  Occ=0.000000D+00  E= 3.444165D-01
-              MO Center=  3.2D-01,  1.9D-01,  3.7D-03, r^2= 4.7D+00
+ Vector   24  Occ=0.000000D+00  E= 2.090702D-01
+              MO Center= -9.3D-01,  2.9D-01, -4.9D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.870620   2 C  py               45     -1.443543  10 C  s         
-    47      1.419409  10 C  py               32     -1.387704   6 C  py        
-    16      1.351276   2 C  px                7      1.165137   1 C  px        
-    37      1.168679   8 H  s                 6      1.054693   1 C  s         
-    35     -1.033746   7 H  s                15      0.725626   2 C  s         
+    20      1.064739   3 H  s                39     -1.022582   9 H  s         
+    50      0.999518  11 H  s                22     -0.971040   4 H  s         
+     9      0.840149   1 C  pz               48     -0.816415  10 C  pz        
+    47     -0.469137  10 C  py                8      0.429460   1 C  py        
+     7     -0.219200   1 C  px                5      0.212459   1 C  pz        
 
- Vector   28  Occ=0.000000D+00  E= 4.158516D-01
-              MO Center=  9.9D-01, -4.3D-01,  2.1D-01, r^2= 3.4D+00
+ Vector   25  Occ=0.000000D+00  E= 2.400033D-01
+              MO Center=  2.3D-01, -2.2D-01,  1.7D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.893595   6 C  s                16     -2.629640   2 C  px        
-    31     -2.461395   6 C  px               15     -2.209194   2 C  s         
-    17      1.478888   2 C  py               32      1.152027   6 C  py        
-     8     -0.871524   1 C  py               46      0.772209  10 C  px        
-    52     -0.648243  12 H  s                47      0.577173  10 C  py        
+    24      1.082144   5 H  s                52     -1.048478  12 H  s         
+    46      0.874830  10 C  px               35     -0.825342   7 H  s         
+    37      0.733615   8 H  s                 8      0.609475   1 C  py        
+    50      0.544794  11 H  s                 7     -0.532262   1 C  px        
+    22     -0.528696   4 H  s                32     -0.516260   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.484265D-01
-              MO Center= -5.7D-01,  2.5D-01, -9.3D-02, r^2= 3.3D+00
+ Vector   26  Occ=0.000000D+00  E= 2.583494D-01
+              MO Center= -2.2D-01,  1.3D-02, -1.1D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.600920   1 C  py                4     -0.485910   1 C  py        
-    47     -0.483820  10 C  py               46     -0.459092  10 C  px        
-    42      0.415573  10 C  px               23      0.364433   5 H  s         
-    27     -0.331130   6 C  px               43      0.322893  10 C  py        
-    51      0.312564  12 H  s                21     -0.300623   4 H  s         
+    15      2.965476   2 C  s                45     -1.190781  10 C  s         
+     6     -1.044354   1 C  s                47      1.008094  10 C  py        
+     7     -0.942507   1 C  px               30     -0.771797   6 C  s         
+     8     -0.612042   1 C  py               16     -0.583016   2 C  px        
+    48     -0.448605  10 C  pz               31      0.339841   6 C  px        
+
+ Vector   27  Occ=0.000000D+00  E= 3.502936D-01
+              MO Center=  2.4D-01, -1.3D-01,  8.4D-02, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.872531   2 C  py               16      1.382708   2 C  px        
+     7      1.346563   1 C  px               45     -1.241454  10 C  s         
+    32     -1.204324   6 C  py               47      1.183141  10 C  py        
+     6      1.150667   1 C  s                37      1.122125   8 H  s         
+    35     -1.102403   7 H  s                18     -0.804011   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.389832D-01
+              MO Center=  1.1D+00, -5.7D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.930956   6 C  s                16     -2.600515   2 C  px        
+    31     -2.461807   6 C  px               15     -2.327437   2 C  s         
+    17      1.267762   2 C  py               18     -1.257803   2 C  pz        
+    33     -1.117134   6 C  pz               32      1.107033   6 C  py        
+     8     -0.862135   1 C  py               46      0.857041  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.473372D-01
+              MO Center= -4.1D-01,  7.8D-02, -1.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.602955  10 C  px                8      0.582682   1 C  py        
+     4     -0.457117   1 C  py               42      0.448207  10 C  px        
+    23      0.374875   5 H  s                 9     -0.360137   1 C  pz        
+    51      0.359777  12 H  s                47     -0.337643  10 C  py        
+    15     -0.323185   2 C  s                27     -0.287023   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.907105D-01
+              MO Center= -1.9D-01, -3.7D-01,  1.2D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.989365   1 C  px                3     -0.646269   1 C  px        
+    32     -0.554486   6 C  py               46     -0.456872  10 C  px        
+    16      0.449084   2 C  px               31     -0.442737   6 C  px        
+    47      0.391049  10 C  py               48     -0.377250  10 C  pz        
+    36      0.315910   8 H  s                34     -0.304156   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.006257D-01
+              MO Center=  3.7D-01, -2.3D-01,  1.6D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.568341   6 C  pz                9      0.551766   1 C  pz        
+    33      0.522330   6 C  pz               47      0.482581  10 C  py        
+    14     -0.452858   2 C  pz               48      0.446427  10 C  pz        
+     5     -0.278071   1 C  pz               13     -0.267561   2 C  py        
+    28     -0.266971   6 C  py               49     -0.255977  11 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.191556D-01
+              MO Center=  8.6D-02,  2.5D-01, -1.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.862724  10 C  py               16      0.855359   2 C  px        
+     7      0.650791   1 C  px               43      0.597923  10 C  py        
+    15     -0.593245   2 C  s                 8      0.571088   1 C  py        
+    48      0.536858  10 C  pz               30     -0.530713   6 C  s         
+     3     -0.468200   1 C  px               18      0.430510   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.603724D-01
+              MO Center= -3.4D-01,  1.1D-01, -1.5D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.907918  10 C  pz                9     -0.813428   1 C  pz        
+    47      0.554548  10 C  py               44     -0.542551  10 C  pz        
+     8     -0.538242   1 C  py                5      0.481936   1 C  pz        
+    19     -0.339426   3 H  s                21      0.334296   4 H  s         
+    38      0.329067   9 H  s                 4      0.297666   1 C  py        
+
+ Vector   34  Occ=0.000000D+00  E= 8.182752D-01
+              MO Center=  7.2D-01, -3.4D-01,  3.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.811349   6 C  pz               29     -0.702548   6 C  pz        
+    32      0.508755   6 C  py               28     -0.443340   6 C  py        
+    17     -0.419829   2 C  py               14      0.389847   2 C  pz        
+    18     -0.366121   2 C  pz               48     -0.318105  10 C  pz        
+    13      0.279069   2 C  py               49      0.264597  11 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.516150D-01
+              MO Center=  1.2D+00, -6.4D-01,  6.1D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.817637   6 C  s                34     -0.628291   7 H  s         
+    36     -0.626450   8 H  s                31      0.513058   6 C  px        
+    27     -0.479535   6 C  px               46      0.435410  10 C  px        
+     7      0.386965   1 C  px               33      0.369118   6 C  pz        
+    12     -0.332760   2 C  px               32     -0.320171   6 C  py        
+
+ Vector   36  Occ=0.000000D+00  E= 8.521325D-01
+              MO Center=  1.2D-02,  5.9D-02, -6.7D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.932596   2 C  px               17      0.912218   2 C  py        
+    47      0.755926  10 C  py                7      0.715858   1 C  px        
+     8      0.590656   1 C  py               13     -0.572668   2 C  py        
+    48     -0.497946  10 C  pz               12     -0.483853   2 C  px        
+    51     -0.423761  12 H  s                23      0.368313   5 H  s         
+
+ Vector   37  Occ=0.000000D+00  E= 8.946890D-01
+              MO Center= -1.3D-01, -1.9D-01,  8.3D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.610865   2 C  px               30     -1.395194   6 C  s         
+    18      1.356861   2 C  pz               46     -1.064146  10 C  px        
+    17     -0.923022   2 C  py               45      0.918121  10 C  s         
+     9     -0.898158   1 C  pz                6      0.743913   1 C  s         
+     7     -0.617206   1 C  px                8      0.581879   1 C  py        
+
+ Vector   38  Occ=0.000000D+00  E= 9.278582D-01
+              MO Center= -1.4D-01, -1.0D-01, -4.6D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.098289  10 C  pz                9      1.051846   1 C  pz        
+     8      1.012555   1 C  py               18     -1.012738   2 C  pz        
+    17     -0.985285   2 C  py               16      0.742946   2 C  px        
+    47      0.717552  10 C  py               22     -0.624580   4 H  s         
+    50     -0.584907  11 H  s                46     -0.523732  10 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 9.878379D-01
+              MO Center= -5.9D-01,  1.2D-01, -2.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.012271   2 C  px               30     -0.777238   6 C  s         
+    19      0.524906   3 H  s                46     -0.526321  10 C  px        
+    18      0.520474   2 C  pz               21      0.502484   4 H  s         
+    38      0.477953   9 H  s                49      0.475676  11 H  s         
+    20     -0.423048   3 H  s                17     -0.415065   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.998163D-01
+              MO Center=  1.7D-01, -5.2D-02,  1.2D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.416308  10 C  px               17     -1.110133   2 C  py        
+     8      0.884676   1 C  py               52     -0.844619  12 H  s         
+    16     -0.815198   2 C  px                6     -0.787695   1 C  s         
+    24      0.757478   5 H  s                 9     -0.750769   1 C  pz        
+    45      0.751875  10 C  s                37     -0.741203   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.048896D+00
+              MO Center= -8.1D-01,  6.4D-02, -3.2D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.832322   3 H  s                19     -0.641328   3 H  s         
+    22     -0.638282   4 H  s                18      0.630095   2 C  pz        
+    50     -0.632744  11 H  s                39      0.562103   9 H  s         
+    21      0.555355   4 H  s                49      0.519406  11 H  s         
+    38     -0.484560   9 H  s                 5     -0.443627   1 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.058487D+00
+              MO Center=  8.8D-01, -5.0D-01,  4.6D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.498913   6 C  py               37     -1.326210   8 H  s         
+    35      1.296191   7 H  s                31      1.034701   6 C  px        
+    46     -0.826795  10 C  px               28     -0.725269   6 C  py        
+     8     -0.606181   1 C  py               33     -0.599666   6 C  pz        
+    22      0.559493   4 H  s                27     -0.512866   6 C  px        
+
+ Vector   43  Occ=0.000000D+00  E= 1.087216D+00
+              MO Center= -8.8D-01,  5.3D-01, -4.3D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50     -1.003604  11 H  s                39      0.987219   9 H  s         
+    22      0.931194   4 H  s                20     -0.831979   3 H  s         
+    49      0.664084  11 H  s                48      0.625714  10 C  pz        
+     9     -0.612793   1 C  pz               21     -0.601078   4 H  s         
+    38     -0.568781   9 H  s                44     -0.452810  10 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.089975D+00
+              MO Center= -2.2D-01, -2.7D-01, -9.1D-02, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.820447   5 H  s                51     -0.678884  12 H  s         
+    24     -0.665922   5 H  s                17     -0.554469   2 C  py        
+    52      0.525191  12 H  s                32     -0.471453   6 C  py        
+    39     -0.472999   9 H  s                38      0.431331   9 H  s         
+    46      0.416474  10 C  px               20      0.407232   3 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.117736D+00
+              MO Center=  3.7D-01, -1.9D-02,  4.4D-02, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.966808  12 H  s                24      0.911496   5 H  s         
+    51     -0.832844  12 H  s                23     -0.707931   5 H  s         
+    35     -0.613163   7 H  s                37     -0.572918   8 H  s         
+    31      0.540005   6 C  px               30      0.461705   6 C  s         
+    27     -0.370024   6 C  px               32     -0.368517   6 C  py        
+
+ Vector   46  Occ=0.000000D+00  E= 1.159054D+00
+              MO Center= -6.5D-01,  2.7D-01, -3.7D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.805770   5 H  s                52     -0.800235  12 H  s         
+    47      0.769828  10 C  py                8      0.764544   1 C  py        
+    46      0.586700  10 C  px                6     -0.577507   1 C  s         
+    38      0.542109   9 H  s                39     -0.523128   9 H  s         
+    45      0.510425  10 C  s                49      0.502439  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.172452D+00
+              MO Center=  2.6D-01, -2.6D-01,  2.0D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.730737   2 C  px               30     -1.645637   6 C  s         
+    31      1.488842   6 C  px               17     -1.366705   2 C  py        
+    18      1.325068   2 C  pz               35     -0.778978   7 H  s         
+    37     -0.744634   8 H  s                45      0.716920  10 C  s         
+    12     -0.654790   2 C  px               15      0.655296   2 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.427364D+00
+              MO Center=  4.8D-01, -3.1D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.297269   6 C  s                26     -1.250643   6 C  s         
+    11     -0.927918   2 C  s                15      0.924956   2 C  s         
+    16     -0.815903   2 C  px               37     -0.618266   8 H  s         
+    35     -0.614503   7 H  s                45      0.567170  10 C  s         
+     2     -0.544750   1 C  s                41     -0.545596  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.527393D+00
+              MO Center=  6.5D-01, -4.1D-01,  3.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.192196   2 C  py               16      2.304453   2 C  px        
+    32     -2.232040   6 C  py               45     -1.584217  10 C  s         
+    31     -1.523239   6 C  px               18     -1.394191   2 C  pz        
+     6      1.375885   1 C  s                33      1.005959   6 C  pz        
+     7      0.893655   1 C  px               35     -0.784873   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.754614D+00
+              MO Center=  4.3D-01, -2.8D-01,  2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.803707   6 C  s                 6     -2.093373   1 C  s         
+    15     -1.815605   2 C  s                16     -1.822807   2 C  px        
+    45     -1.819138  10 C  s                26     -1.312220   6 C  s         
+     2      0.961656   1 C  s                31     -0.945431   6 C  px        
+    41      0.940677  10 C  s                11      0.722288   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.911041D+00
+              MO Center=  5.5D-02, -7.6D-02,  2.4D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.078763   2 C  s                45     -2.834015  10 C  s         
+     6     -2.624920   1 C  s                30     -2.267440   6 C  s         
+    11     -1.629054   2 C  s                41      1.000863  10 C  s         
+     2      0.901167   1 C  s                31      0.658952   6 C  px        
+     7     -0.602908   1 C  px               47      0.516365  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.047018D+00
+              MO Center= -5.3D-01,  1.4D-01, -2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.224930   1 C  s                45     -4.167018  10 C  s         
+    17      2.338211   2 C  py               16      1.634932   2 C  px        
+     2     -1.509425   1 C  s                41      1.484146  10 C  s         
+    18     -1.004010   2 C  pz               32     -0.848743   6 C  py        
+    47      0.797124  10 C  py                7      0.768299   1 C  px        
 
 
  center of mass
  --------------
- x =  -0.01120734 y =   0.08000797 z =   0.06113758
+ x =   0.15756986 y =  -0.23223932 z =   0.08807846
 
  moments of inertia (a.u.)
  ------------------
-         195.186981936523         -15.609710733848          -6.833494127215
-         -15.609710733848         220.731142412706          43.720665886685
-          -6.833494127215          43.720665886685         364.361596333099
+         209.734534889679         -24.416692528017         -22.908162334250
+         -24.416692528017         246.868036463604          75.607161523229
+         -22.908162334250          75.607161523229         336.943647635466
 
      Multipole analysis of the density
      ---------------------------------
@@ -61195,19 +100757,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.234406      0.533109      0.533109     -1.300624
-     1   0 1 0      0.024169     -1.317835     -1.317835      2.659839
-     1   0 0 1     -0.021882     -0.746078     -0.746078      1.470273
+     1   1 0 0     -0.179144     -2.015416     -2.015416      3.851688
+     1   0 1 0      0.064605      3.505302      3.505302     -6.945999
+     1   0 0 1     -0.090150     -1.142626     -1.142626      2.195102
 
-     2   2 0 0    -19.368435    -72.760329    -72.760329    126.152224
-     2   1 1 0      0.545201     -5.350758     -5.350758     11.246718
-     2   1 0 1     -0.316481     -1.942482     -1.942482      3.568484
-     2   0 2 0    -19.611948    -64.729550    -64.729550    109.847151
-     2   0 1 1      0.356782     13.400264     13.400264    -26.443746
-     2   0 0 2    -21.111663    -20.705077    -20.705077     20.298490
+     2   2 0 0    -19.007106    -70.468174    -70.468174    121.929241
+     2   1 1 0      0.418320     -7.542403     -7.542403     15.503126
+     2   1 0 1      0.149024     -6.954485     -6.954485     14.057994
+     2   0 2 0    -19.436004    -59.899496    -59.899496    100.362987
+     2   0 1 1     -0.687717     23.747880     23.747880    -48.183477
+     2   0 0 2    -20.386116    -31.073319    -31.073319     41.760523
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -61228,27 +100851,27 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.424329  -1.280174   0.267543   -0.001864   0.002935  -0.006159
-   2 C       0.118018   0.038445   0.264828   -0.006270   0.014291  -0.032187
-   3 H      -3.041600  -1.777832  -1.656143   -0.003138  -0.002045  -0.000646
-   4 H      -3.906995  -0.091995   1.083854   -0.000547  -0.000655  -0.002286
-   5 H      -2.259929  -3.013006   1.352919    0.003515   0.006146  -0.002657
-   6 C       2.344224  -1.110025   0.516185   -0.000519   0.000712  -0.022917
-   7 H       2.449456  -2.925757   1.387778   -0.005552   0.016452   0.005065
-   8 H       4.057855  -0.004484   0.279050   -0.002572   0.004374  -0.002549
-   9 H       0.305920   1.145732  -2.589427    0.027245  -0.084497  -0.002173
-  10 C       0.076733   2.654927  -0.721705   -0.008837   0.023546   0.032223
-  11 H      -1.459613   3.838352   0.147024   -0.002045   0.013251   0.032583
-  12 H       1.866410   3.669794  -0.495881    0.000583   0.005492   0.001703
+   1 C      -2.241741  -1.563437   0.351152   -0.000569   0.000409  -0.001253
+   2 C       0.306123  -0.299095   0.188660   -0.002800   0.001856  -0.002843
+   3 H      -2.986405  -2.021565  -1.512369   -0.000109   0.000256   0.007021
+   4 H      -3.616793  -0.325544   1.240928    0.004686  -0.005634  -0.004047
+   5 H      -2.154529  -3.298615   1.431038   -0.001249   0.006766  -0.004683
+   6 C       2.399151  -1.277547   1.161341   -0.002293   0.003744  -0.004622
+   7 H       2.348402  -3.029079   2.193038   -0.002224   0.006773  -0.003069
+   8 H       4.211846  -0.347914   0.981754   -0.001745  -0.000957  -0.000434
+   9 H      -0.228630   1.690944  -3.148737    0.003528  -0.005113   0.013332
+  10 C       0.368302   2.128902  -1.243300    0.001254  -0.000863   0.002569
+  11 H      -0.951670   3.476760  -0.440182    0.005728  -0.006485  -0.001694
+  12 H       2.238464   2.976078  -1.297492   -0.004206  -0.000751  -0.000278
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
-string: finished bead   7 energy=       -156.289362
+ string: finished bead   7 energy=       -156.371167
  string: running bead                     8
 
                                  NWChem DFT Module
@@ -61258,6 +100881,16 @@ string: finished bead   7 energy=       -156.289362
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -61274,9 +100907,9 @@ string: finished bead   7 energy=       -156.289362
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -61305,7 +100938,7 @@ string: finished bead   7 energy=       -156.289362
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -61317,329 +100950,571 @@ string: finished bead   7 energy=       -156.289362
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    427.1
-   Time prior to 1st pass:    427.1
+   Time after variat. SCF:     72.8
+   Time prior to 1st pass:     72.8
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215280
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.935D+05 #integrals = 8.854D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1148074
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
- Grid integrated density:      31.999961503840
- Requested integration accuracy:   0.10E-05
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3454340891 -2.77D+02  1.09D-03  2.22D-03   427.8
- Grid integrated density:      31.999961622981
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     2   -156.3458392620 -4.05D-04  3.81D-04  1.65D-04   428.1
- Grid integrated density:      31.999961618351
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     3   -156.3458393161 -5.41D-08  1.99D-04  1.81D-04   428.4
- Grid integrated density:      31.999961618131
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     4   -156.3458619691 -2.27D-05  3.91D-05  6.24D-06   428.7
- Grid integrated density:      31.999961618363
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     5   -156.3458627249 -7.56D-07  1.04D-05  3.66D-07   429.0
- Grid integrated density:      31.999961619183
- Requested integration accuracy:   0.10E-05
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3458627763 -5.14D-08  2.04D-06  7.14D-09   429.3
- Grid integrated density:      31.999961618886
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     7   -156.3458627773 -1.01D-09  9.92D-07  8.88D-10   429.6
+ d= 0,ls=0.0,diis     1   -156.3720246819 -2.76D+02  7.27D-04  1.38D-03    72.9
+ d= 0,ls=0.0,diis     2   -156.3721958170 -1.71D-04  3.63D-04  3.16D-04    72.9
+ d= 0,ls=0.0,diis     3   -156.3722229241 -2.71D-05  1.46D-04  1.04D-04    73.0
+ d= 0,ls=0.0,diis     4   -156.3722355159 -1.26D-05  3.43D-05  4.77D-06    73.0
+ d= 0,ls=0.0,diis     5   -156.3722361112 -5.95D-07  7.86D-06  2.80D-07    73.0
 
 
-         Total DFT energy =     -156.345862777313
-      One electron energy =     -447.241816158130
-           Coulomb energy =      194.897853054947
-    Exchange-Corr. energy =      -24.608843587641
- Nuclear repulsion energy =      120.606943913510
+         Total DFT energy =     -156.372236111213
+      One electron energy =     -446.132918218213
+           Coulomb energy =      194.350853544049
+    Exchange-Corr. energy =      -24.625363086902
+ Nuclear repulsion energy =      120.035191649853
 
- Numeric. integr. density =       31.999961618886
+ Numeric. integr. density =       32.000020877105
 
-     Total iterative time =      2.5s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009364D+01
-              MO Center=  1.2D+00, -5.6D-01,  3.2D-01, r^2= 3.0D-02
+ Vector    1  Occ=2.000000D+00  E=-1.012691D+01
+              MO Center=  1.6D-01, -1.6D-01,  9.3D-02, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985327   6 C  s         
+    10      0.985507   2 C  s                11      0.110120   2 C  s         
+    15     -0.096126   2 C  s                30      0.033796   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.150795D-01
-              MO Center=  3.6D-02,  1.2D-01, -6.3D-03, r^2= 1.7D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011063D+01
+              MO Center= -1.2D+00, -8.1D-01,  1.8D-01, r^2= 9.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.344136   2 C  s                45      0.255162  10 C  s         
-     6      0.210406   1 C  s                30      0.181189   6 C  s         
-    11      0.168222   2 C  s                10     -0.163584   2 C  s         
+     1      0.980856   1 C  s                 2      0.112278   1 C  s         
+    40     -0.101918  10 C  s                 6     -0.095672   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.939672D-01
-              MO Center= -7.6D-01, -1.2D-01, -4.8D-03, r^2= 2.6D+00
+ Vector    3  Occ=2.000000D+00  E=-1.010814D+01
+              MO Center=  1.8D-01,  1.1D+00, -6.6D-01, r^2= 9.9D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.543384   1 C  s                45     -0.348408  10 C  s         
-     1     -0.177170   1 C  s                 2      0.167357   1 C  s         
+    40      0.980707  10 C  s                41      0.111958  10 C  s         
+     1      0.100676   1 C  s                45     -0.094659  10 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.769189D-01
-              MO Center=  5.0D-01,  1.3D-01,  5.3D-02, r^2= 2.5D+00
+ Vector    4  Occ=2.000000D+00  E=-1.009870D+01
+              MO Center=  1.3D+00, -6.8D-01,  6.2D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.415632   6 C  s                45     -0.385242  10 C  s         
-    26      0.172393   6 C  s                25     -0.165011   6 C  s         
-    12      0.151390   2 C  px        
+    25      0.985053   6 C  s                26      0.106557   6 C  s         
+    30     -0.081679   6 C  s                15      0.025563   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.163042D-01
-              MO Center=  3.0D-01,  2.2D-02,  1.0D-01, r^2= 3.6D+00
+ Vector    5  Occ=2.000000D+00  E=-8.067942D-01
+              MO Center=  1.1D-01, -1.1D-01,  4.2D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.475080   2 C  s                30     -0.269886   6 C  s         
-    45     -0.226692  10 C  s                 6     -0.187028   1 C  s         
-    27     -0.182630   6 C  px               43     -0.165497  10 C  py        
-     3      0.151498   1 C  px        
+    15      0.331435   2 C  s                45      0.246470  10 C  s         
+     6      0.235549   1 C  s                30      0.193665   6 C  s         
+    11      0.171744   2 C  s                10     -0.162314   2 C  s         
+    26      0.112055   6 C  s                40     -0.102959  10 C  s         
+    41      0.102102  10 C  s                25     -0.101433   6 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.589004D-01
-              MO Center= -5.8D-02,  4.2D-01, -1.0D-01, r^2= 3.2D+00
+ Vector    6  Occ=2.000000D+00  E=-6.934347D-01
+              MO Center= -5.1D-01,  3.7D-02, -1.8D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.189582  10 C  py               49      0.162490  11 H  s         
+     6      0.479953   1 C  s                45     -0.442978  10 C  s         
+     1     -0.157691   1 C  s                 2      0.149209   1 C  s         
+    40      0.145111  10 C  s                41     -0.136881  10 C  s         
+    13     -0.108943   2 C  py               23      0.097355   5 H  s         
+    19      0.089245   3 H  s                21      0.089501   4 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.451782D-01
-              MO Center=  2.3D-01, -6.8D-02,  1.2D-01, r^2= 3.3D+00
+ Vector    7  Occ=2.000000D+00  E=-6.800201D-01
+              MO Center=  4.2D-01, -2.1D-01,  1.7D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.214339   2 C  px                4     -0.194077   1 C  py        
-    42      0.193385  10 C  px               27     -0.177335   6 C  px        
-    28      0.160874   6 C  py               30     -0.161237   6 C  s         
-    16      0.155547   2 C  px        
+    30      0.416108   6 C  s                45     -0.311467  10 C  s         
+     6     -0.265170   1 C  s                26      0.173551   6 C  s         
+    25     -0.164812   6 C  s                12      0.159387   2 C  px        
+    40      0.101637  10 C  s                41     -0.097525  10 C  s         
+    34      0.096779   7 H  s                15      0.094932   2 C  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.390743D-01
-              MO Center= -7.7D-02,  2.4D-02, -2.2D-02, r^2= 3.3D+00
+ Vector    8  Occ=2.000000D+00  E=-5.213283D-01
+              MO Center=  4.4D-01, -2.8D-01,  2.1D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.204587  10 C  pz               28      0.196523   6 C  py        
+    15      0.464749   2 C  s                30     -0.282110   6 C  s         
+    45     -0.191996  10 C  s                 6     -0.181546   1 C  s         
+    27     -0.175945   6 C  px                3      0.143362   1 C  px        
+    43     -0.143577  10 C  py               11      0.138698   2 C  s         
+    10     -0.134316   2 C  s                36     -0.126941   8 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.930438D-01
-              MO Center= -1.0D+00, -1.4D-01, -2.0D-01, r^2= 2.7D+00
+ Vector    9  Occ=2.000000D+00  E=-4.538819D-01
+              MO Center=  4.3D-01, -2.8D-01,  2.1D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.325556   1 C  pz                9      0.259287   1 C  pz        
-    19     -0.216180   3 H  s                20     -0.201161   3 H  s         
-    44     -0.159620  10 C  pz        
+    28      0.221179   6 C  py                3     -0.174240   1 C  px        
+    34     -0.153984   7 H  s                13      0.152246   2 C  py        
+    32      0.140368   6 C  py               12      0.134027   2 C  px        
+    42      0.132641  10 C  px               36      0.130634   8 H  s         
+    27      0.122029   6 C  px               35     -0.122137   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.721647D-01
-              MO Center= -3.3D-01, -4.1D-01,  2.5D-01, r^2= 3.5D+00
+ Vector   10  Occ=2.000000D+00  E=-4.454701D-01
+              MO Center=  2.0D-01, -1.6D-01,  9.2D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4     -0.212906   1 C  py               27      0.211583   6 C  px        
-     3      0.205280   1 C  px               23      0.177821   5 H  s         
-     8     -0.174447   1 C  py               21     -0.166563   4 H  s         
-    22     -0.164679   4 H  s                24      0.162536   5 H  s         
-     7      0.158424   1 C  px               36      0.156518   8 H  s         
+    27      0.197543   6 C  px                4      0.193499   1 C  py        
+    42     -0.183565  10 C  px               12     -0.179176   2 C  px        
+    23     -0.150628   5 H  s                51     -0.149250  12 H  s         
+     8      0.138195   1 C  py               46     -0.135078  10 C  px        
+    30      0.133068   6 C  s                43     -0.126752  10 C  py        
 
- Vector   14  Occ=2.000000D+00  E=-3.518723D-01
-              MO Center= -5.7D-02,  7.2D-01, -1.2D-01, r^2= 3.0D+00
+ Vector   11  Occ=2.000000D+00  E=-4.331517D-01
+              MO Center= -5.3D-01,  2.3D-01, -3.1D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.273572  10 C  px               12     -0.240734   2 C  px        
-    46      0.225127  10 C  px               52      0.216154  12 H  s         
-    51      0.201212  12 H  s                 3      0.195649   1 C  px        
-     7      0.152292   1 C  px               27      0.152583   6 C  px        
+    44      0.221079  10 C  pz                5      0.200345   1 C  pz        
+    48      0.160770  10 C  pz                9      0.146650   1 C  pz        
+    38     -0.146303   9 H  s                49      0.138056  11 H  s         
+    21      0.134088   4 H  s                14      0.133352   2 C  pz        
+    39     -0.132062   9 H  s                 4      0.131103   1 C  py        
 
- Vector   15  Occ=2.000000D+00  E=-3.262680D-01
-              MO Center=  2.1D-01,  2.1D-01, -1.0D-02, r^2= 3.0D+00
+ Vector   12  Occ=2.000000D+00  E=-3.862191D-01
+              MO Center= -7.8D-01,  1.9D-01, -3.5D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.293728   2 C  py               43     -0.227090  10 C  py        
-    17      0.211400   2 C  py               44      0.194414  10 C  pz        
-    35      0.173951   7 H  s                28     -0.170085   6 C  py        
-    47     -0.170694  10 C  py               48      0.158541  10 C  pz        
-    34      0.152183   7 H  s         
+     5      0.252266   1 C  pz               44     -0.225611  10 C  pz        
+     9      0.201264   1 C  pz               48     -0.179807  10 C  pz        
+    19     -0.171803   3 H  s                21      0.161228   4 H  s         
+    38      0.157199   9 H  s                49     -0.157131  11 H  s         
+    20     -0.156003   3 H  s                22      0.145147   4 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.349430D-01
-              MO Center=  5.6D-01, -2.0D-01,  1.2D-01, r^2= 2.1D+00
+ Vector   13  Occ=2.000000D+00  E=-3.703694D-01
+              MO Center= -2.0D-01, -4.1D-01,  1.6D-01, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.354003   6 C  pz               29      0.325217   6 C  pz        
-    18      0.321964   2 C  pz               14      0.301204   2 C  pz        
+     4      0.213973   1 C  py               23     -0.198425   5 H  s         
+    42      0.193063  10 C  px               24     -0.186146   5 H  s         
+     8      0.171468   1 C  py               27     -0.152208   6 C  px        
+     5     -0.149590   1 C  pz               46      0.149494  10 C  px        
+    51      0.143256  12 H  s                52      0.134423  12 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.791685D-02
-              MO Center=  4.1D-01, -2.5D-01,  1.2D-01, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.637769D-01
+              MO Center=  1.2D-01,  2.7D-01, -1.7D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.618837   2 C  pz               33     -0.592402   6 C  pz        
-    20      0.412265   3 H  s                14      0.363041   2 C  pz        
-    39      0.310859   9 H  s                29     -0.302543   6 C  pz        
-    32     -0.226956   6 C  py               17      0.167172   2 C  py        
-     9      0.161185   1 C  pz               22     -0.160435   4 H  s         
+    12      0.239443   2 C  px               42     -0.234888  10 C  px        
+    46     -0.197829  10 C  px                3     -0.196241   1 C  px        
+    27     -0.184616   6 C  px               16      0.151655   2 C  px        
+     7     -0.150716   1 C  px               51     -0.151399  12 H  s         
+    52     -0.145622  12 H  s                39      0.121223   9 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.097398D-01
-              MO Center= -4.3D-01,  6.0D-01, -3.5D-01, r^2= 5.1D+00
+ Vector   15  Occ=2.000000D+00  E=-3.362216D-01
+              MO Center=  3.2D-01, -2.3D-01,  1.6D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.268992  10 C  s                 6      1.037017   1 C  s         
-    39     -0.868640   9 H  s                50     -0.737153  11 H  s         
-    22     -0.655613   4 H  s                20     -0.572278   3 H  s         
-    30      0.506011   6 C  s                52     -0.448368  12 H  s         
-    37     -0.426643   8 H  s                24     -0.415647   5 H  s         
+    13      0.238980   2 C  py               43     -0.224364  10 C  py        
+     3     -0.189765   1 C  px               47     -0.172872  10 C  py        
+    35      0.164514   7 H  s                17      0.162527   2 C  py        
+    28     -0.156879   6 C  py               34      0.151269   7 H  s         
+     4     -0.149776   1 C  py               37     -0.150002   8 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.466476D-01
-              MO Center=  1.8D-01,  3.2D-01, -2.6D-02, r^2= 5.6D+00
+ Vector   16  Occ=2.000000D+00  E=-2.412943D-01
+              MO Center=  5.9D-01, -3.5D-01,  2.8D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.944037   5 H  s                52      0.929628  12 H  s         
-    46     -0.757368  10 C  px               37      0.643320   8 H  s         
-     6     -0.638494   1 C  s                39     -0.629418   9 H  s         
-    50     -0.549031  11 H  s                30     -0.526505   6 C  s         
-    31     -0.474249   6 C  px                8      0.455500   1 C  py        
+    33      0.321881   6 C  pz               29      0.296983   6 C  pz        
+    18      0.268154   2 C  pz               14      0.265446   2 C  pz        
+    32      0.190792   6 C  py               28      0.177256   6 C  py        
+    17      0.150774   2 C  py               13      0.149241   2 C  py        
+    39      0.129966   9 H  s                20      0.125329   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.695070D-01
-              MO Center=  4.4D-01, -4.2D-01,  3.3D-01, r^2= 5.2D+00
+ Vector   17  Occ=0.000000D+00  E= 3.806812D-02
+              MO Center=  5.2D-01, -3.4D-01,  2.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.028661   7 H  s                37     -0.884791   8 H  s         
-    24      0.841903   5 H  s                32      0.745362   6 C  py        
-     8      0.698452   1 C  py               52     -0.517228  12 H  s         
-    50      0.439999  11 H  s                46      0.385702  10 C  px        
-    33     -0.327501   6 C  pz               48     -0.325766  10 C  pz        
+    33     -0.546507   6 C  pz               18      0.532966   2 C  pz        
+    32     -0.327078   6 C  py               14      0.321493   2 C  pz        
+    17      0.307712   2 C  py               29     -0.290521   6 C  pz        
+    20      0.283320   3 H  s                39      0.259638   9 H  s         
+    22     -0.256486   4 H  s                50     -0.252434  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.790046D-01
-              MO Center= -1.0D+00,  3.6D-01, -1.5D-01, r^2= 4.9D+00
+ Vector   18  Occ=0.000000D+00  E= 1.215315D-01
+              MO Center= -2.0D-01,  4.1D-03, -1.0D-01, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.499276   1 C  s                22     -1.377627   4 H  s         
-    45     -1.184565  10 C  s                39      0.966875   9 H  s         
-    52      0.693162  12 H  s                20     -0.558723   3 H  s         
-     7     -0.516610   1 C  px               48      0.467105  10 C  pz        
-     8      0.389910   1 C  py               46     -0.315301  10 C  px        
+     6      1.265380   1 C  s                45      1.232912  10 C  s         
+    24     -0.700275   5 H  s                52     -0.695815  12 H  s         
+    30      0.664104   6 C  s                20     -0.633879   3 H  s         
+    22     -0.636708   4 H  s                39     -0.626814   9 H  s         
+    50     -0.619355  11 H  s                37     -0.540973   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.832659D-01
-              MO Center= -4.7D-01,  1.4D-01, -2.7D-01, r^2= 5.5D+00
+ Vector   19  Occ=0.000000D+00  E= 1.596143D-01
+              MO Center= -2.4D-01,  7.9D-02, -1.4D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.119782   1 C  s                20     -1.068860   3 H  s         
-    50      1.059184  11 H  s                30     -0.747658   6 C  s         
-    48     -0.631309  10 C  pz               37      0.627630   8 H  s         
-    24     -0.576947   5 H  s                39     -0.569854   9 H  s         
-    47     -0.572010  10 C  py                9     -0.540997   1 C  pz        
+    52      0.829841  12 H  s                46     -0.803777  10 C  px        
+    24      0.758687   5 H  s                22     -0.686767   4 H  s         
+    20     -0.670983   3 H  s                39     -0.654695   9 H  s         
+    50     -0.651515  11 H  s                 8      0.518139   1 C  py        
+    37      0.482886   8 H  s                 7     -0.466828   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.016873D-01
-              MO Center=  7.9D-01,  1.3D-01,  2.6D-01, r^2= 5.7D+00
+ Vector   20  Occ=0.000000D+00  E= 1.692112D-01
+              MO Center=  6.3D-01, -4.5D-01,  3.7D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.653304   6 C  s                45     -1.169727  10 C  s         
-    35     -1.016563   7 H  s                37     -0.950219   8 H  s         
-    52      0.883398  12 H  s                50      0.620619  11 H  s         
-    48     -0.472084  10 C  pz                6     -0.454955   1 C  s         
-    22      0.438609   4 H  s                17      0.422362   2 C  py        
+    37     -0.993378   8 H  s                35      0.968021   7 H  s         
+    32      0.664961   6 C  py               24      0.632037   5 H  s         
+     8      0.561973   1 C  py               52     -0.527753  12 H  s         
+    31      0.444505   6 C  px                6      0.436048   1 C  s         
+    45     -0.434591  10 C  s                46      0.424643  10 C  px        
 
- Vector   24  Occ=0.000000D+00  E= 2.110277D-01
-              MO Center= -1.1D+00,  5.3D-02, -3.6D-01, r^2= 4.5D+00
+ Vector   21  Occ=0.000000D+00  E= 1.863186D-01
+              MO Center= -6.4D-01,  2.1D-01, -3.1D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.266299   3 H  s                 9      1.106139   1 C  pz        
-    39     -0.814035   9 H  s                50      0.805583  11 H  s         
-    22     -0.776773   4 H  s                48     -0.689640  10 C  pz        
-    24     -0.574712   5 H  s                45     -0.507140  10 C  s         
-    15      0.500792   2 C  s                52      0.388333  12 H  s         
+     6      1.710504   1 C  s                45     -1.701324  10 C  s         
+    50      0.816940  11 H  s                24     -0.810091   5 H  s         
+    39      0.807621   9 H  s                22     -0.772021   4 H  s         
+    20     -0.766203   3 H  s                52      0.763485  12 H  s         
+    47     -0.300678  10 C  py                7     -0.273941   1 C  px        
 
- Vector   25  Occ=0.000000D+00  E= 2.357119D-01
-              MO Center=  3.5D-02, -1.8D-01,  2.9D-01, r^2= 6.0D+00
+ Vector   22  Occ=0.000000D+00  E= 1.966596D-01
+              MO Center=  1.0D+00, -5.6D-01,  3.9D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.074518   5 H  s                35     -0.952671   7 H  s         
-    52     -0.859588  12 H  s                46      0.785528  10 C  px        
-     8      0.731308   1 C  py               22     -0.722164   4 H  s         
-    45      0.718287  10 C  s                50      0.678935  11 H  s         
-    37      0.610550   8 H  s                 7     -0.563618   1 C  px        
+    30      1.782471   6 C  s                35     -1.072646   7 H  s         
+    37     -1.039416   8 H  s                 6     -0.815955   1 C  s         
+    45     -0.811886  10 C  s                52      0.717172  12 H  s         
+    24      0.672554   5 H  s                39      0.382625   9 H  s         
+    16     -0.345453   2 C  px               20      0.328166   3 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.601857D-01
-              MO Center= -4.2D-01,  7.9D-02, -5.3D-02, r^2= 3.6D+00
+ Vector   23  Occ=0.000000D+00  E= 1.995981D-01
+              MO Center= -7.3D-01,  2.6D-01, -2.6D-01, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.866966   2 C  s                 6     -1.140263   1 C  s         
-    47      1.057465  10 C  py               45     -1.044721  10 C  s         
-     7     -1.036086   1 C  px               30     -0.720260   6 C  s         
-    16     -0.681273   2 C  px                8     -0.562942   1 C  py        
-    39      0.378706   9 H  s                52     -0.371282  12 H  s         
+    22      0.972389   4 H  s                50      0.922494  11 H  s         
+    39     -0.892182   9 H  s                20     -0.877339   3 H  s         
+     9     -0.834339   1 C  pz               48     -0.817634  10 C  pz        
+    30      0.515583   6 C  s                47     -0.486154  10 C  py        
+     8     -0.465226   1 C  py               18      0.414088   2 C  pz        
 
- Vector   27  Occ=0.000000D+00  E= 3.421456D-01
-              MO Center=  2.6D-01,  9.4D-02,  2.4D-02, r^2= 4.9D+00
+ Vector   24  Occ=0.000000D+00  E= 2.075914D-01
+              MO Center= -9.2D-01,  3.3D-01, -4.9D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.877890   2 C  py               32     -1.368900   6 C  py        
-    45     -1.333416  10 C  s                16      1.314136   2 C  px        
-    47      1.263561  10 C  py                7      1.220984   1 C  px        
-    37      1.192301   8 H  s                 6      1.126100   1 C  s         
-    35     -1.084539   7 H  s                18     -0.533600   2 C  pz        
+    20      1.035621   3 H  s                39     -1.027591   9 H  s         
+    50      1.003710  11 H  s                22     -0.970721   4 H  s         
+     9      0.818104   1 C  pz               48     -0.820318  10 C  pz        
+    47     -0.475526  10 C  py                8      0.444196   1 C  py        
+     5      0.208039   1 C  pz               44     -0.204456  10 C  pz        
 
- Vector   28  Occ=0.000000D+00  E= 4.253816D-01
-              MO Center=  1.0D+00, -4.4D-01,  2.6D-01, r^2= 3.4D+00
+ Vector   25  Occ=0.000000D+00  E= 2.387871D-01
+              MO Center=  2.3D-01, -2.2D-01,  1.5D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.971893   6 C  s                16      2.712850   2 C  px        
-    31      2.537366   6 C  px               15      2.353103   2 C  s         
-    17     -1.395241   2 C  py               32     -1.208384   6 C  py        
-     8      0.897599   1 C  py               46     -0.766573  10 C  px        
-    52      0.627887  12 H  s                24      0.544344   5 H  s         
+    24      1.073728   5 H  s                52     -1.049875  12 H  s         
+    46      0.876159  10 C  px               35     -0.802311   7 H  s         
+    37      0.738176   8 H  s                 8      0.598460   1 C  py        
+     7     -0.540490   1 C  px               50      0.522762  11 H  s         
+    22     -0.516516   4 H  s                32     -0.509111   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.498718D-01
-              MO Center= -5.9D-01,  3.2D-01, -1.3D-01, r^2= 3.3D+00
+ Vector   26  Occ=0.000000D+00  E= 2.554376D-01
+              MO Center= -2.2D-01,  1.7D-02, -1.1D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.625974   1 C  py               46     -0.513528  10 C  px        
-    47     -0.503297  10 C  py                4     -0.497028   1 C  py        
-    42      0.442441  10 C  px               15     -0.362036   2 C  s         
-    23      0.359614   5 H  s                51      0.342993  12 H  s         
-    27     -0.298996   6 C  px               43      0.299927  10 C  py        
+    15      2.930666   2 C  s                45     -1.160485  10 C  s         
+     6     -1.055111   1 C  s                47      0.988394  10 C  py        
+     7     -0.925545   1 C  px               30     -0.751542   6 C  s         
+     8     -0.614089   1 C  py               16     -0.585272   2 C  px        
+    48     -0.471619  10 C  pz               31      0.328948   6 C  px        
+
+ Vector   27  Occ=0.000000D+00  E= 3.488837D-01
+              MO Center=  2.4D-01, -1.5D-01,  9.4D-02, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.859315   2 C  py               16      1.341338   2 C  px        
+     7      1.333509   1 C  px               45     -1.208145  10 C  s         
+    32     -1.184822   6 C  py               47      1.163383  10 C  py        
+     6      1.139830   1 C  s                37      1.116433   8 H  s         
+    35     -1.104012   7 H  s                18     -0.809043   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.383573D-01
+              MO Center=  1.1D+00, -5.7D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.906838   6 C  s                16     -2.581466   2 C  px        
+    31     -2.436221   6 C  px               15     -2.332231   2 C  s         
+    18     -1.261139   2 C  pz               17      1.242166   2 C  py        
+    33     -1.141988   6 C  pz               32      1.110862   6 C  py        
+     8     -0.852774   1 C  py               46      0.843792  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.475956D-01
+              MO Center= -4.1D-01,  8.3D-02, -1.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.613261  10 C  px                8      0.584358   1 C  py        
+     4     -0.457640   1 C  py               42      0.455516  10 C  px        
+    23      0.371305   5 H  s                 9     -0.360279   1 C  pz        
+    51      0.360443  12 H  s                47     -0.314565  10 C  py        
+    15     -0.308735   2 C  s                27     -0.286430   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.913505D-01
+              MO Center= -1.4D-01, -3.0D-01,  9.3D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.965309   1 C  px                3     -0.623850   1 C  px        
+    32     -0.571264   6 C  py               47      0.469834  10 C  py        
+    31     -0.441533   6 C  px               46     -0.438180  10 C  px        
+    16      0.402723   2 C  px               48     -0.399229  10 C  pz        
+    43     -0.338444  10 C  py               36      0.316953   8 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.008089D-01
+              MO Center=  3.6D-01, -2.4D-01,  1.6D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.557473   6 C  pz                9      0.538362   1 C  pz        
+    33      0.508913   6 C  pz               48      0.464419  10 C  pz        
+    14     -0.459798   2 C  pz               47      0.428167  10 C  py        
+    28     -0.283475   6 C  py                5     -0.274841   1 C  pz        
+    13     -0.274670   2 C  py                8      0.258406   1 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.161857D-01
+              MO Center=  3.2D-02,  1.9D-01, -1.3D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.870124   2 C  px               47     -0.866981  10 C  py        
+     7      0.686054   1 C  px               15     -0.636982   2 C  s         
+    43      0.587401  10 C  py                8      0.571624   1 C  py        
+    30     -0.529675   6 C  s                48      0.529322  10 C  pz        
+     3     -0.498637   1 C  px               18      0.442256   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.626257D-01
+              MO Center= -3.5D-01,  9.5D-02, -1.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.899491  10 C  pz                9      0.838179   1 C  pz        
+    47     -0.545216  10 C  py                8      0.535069   1 C  py        
+    44      0.531369  10 C  pz                5     -0.493373   1 C  pz        
+    19      0.335063   3 H  s                21     -0.332708   4 H  s         
+    38     -0.325387   9 H  s                49      0.305098  11 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.166284D-01
+              MO Center=  7.3D-01, -3.7D-01,  3.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.825002   6 C  pz               29     -0.715085   6 C  pz        
+    32      0.500649   6 C  py               28     -0.436338   6 C  py        
+    18     -0.423913   2 C  pz               14      0.402197   2 C  pz        
+    17     -0.369118   2 C  py               48     -0.275112  10 C  pz        
+    13      0.270308   2 C  py               49      0.261695  11 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.494016D-01
+              MO Center=  4.8D-02, -2.9D-02, -1.4D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.961438   2 C  py               16      0.811377   2 C  px        
+     7      0.794497   1 C  px               47      0.733071  10 C  py        
+    13     -0.538999   2 C  py               12     -0.516597   2 C  px        
+     8      0.509019   1 C  py               48     -0.438952  10 C  pz        
+    51     -0.401991  12 H  s                18     -0.392316   2 C  pz        
+
+ Vector   36  Occ=0.000000D+00  E= 8.509490D-01
+              MO Center=  1.2D+00, -6.2D-01,  5.9D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.730221   6 C  s                34     -0.657544   7 H  s         
+    36     -0.583159   8 H  s                31      0.537540   6 C  px        
+    27     -0.457435   6 C  px               46      0.364476  10 C  px        
+    33      0.340984   6 C  pz               32     -0.331399   6 C  py        
+     8     -0.315055   1 C  py               47     -0.301797  10 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.970767D-01
+              MO Center= -1.3D-01, -1.2D-01,  2.9D-02, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.719452   2 C  px               30     -1.454752   6 C  s         
+    18      1.221007   2 C  pz               46     -1.118916  10 C  px        
+    17     -0.913239   2 C  py               45      0.895835  10 C  s         
+     9     -0.826897   1 C  pz                6      0.774273   1 C  s         
+     8      0.693039   1 C  py                7     -0.609977   1 C  px        
+
+ Vector   38  Occ=0.000000D+00  E= 9.283464D-01
+              MO Center= -1.4D-01, -8.0D-02, -5.1D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.142634  10 C  pz                9      1.127544   1 C  pz        
+    18     -1.112063   2 C  pz                8      0.927610   1 C  py        
+    17     -0.895816   2 C  py               47      0.735361  10 C  py        
+    22     -0.599966   4 H  s                16      0.592404   2 C  px        
+    50     -0.571778  11 H  s                14      0.541224   2 C  pz        
+
+ Vector   39  Occ=0.000000D+00  E= 9.832260D-01
+              MO Center= -5.9D-01,  1.4D-01, -2.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.995707   2 C  px               30     -0.771478   6 C  s         
+    46     -0.516526  10 C  px               19      0.513764   3 H  s         
+    18      0.507374   2 C  pz               21      0.500392   4 H  s         
+    38      0.479702   9 H  s                49      0.481294  11 H  s         
+    17     -0.431718   2 C  py                8      0.419843   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.983122D-01
+              MO Center=  1.5D-01, -7.6D-02,  2.4D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.389975  10 C  px               17     -1.099004   2 C  py        
+     8      0.903385   1 C  py               52     -0.821991  12 H  s         
+    16     -0.788499   2 C  px                6     -0.763546   1 C  s         
+    24      0.762748   5 H  s                45      0.740130  10 C  s         
+     9     -0.731950   1 C  pz               37     -0.728658   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.047734D+00
+              MO Center= -8.0D-01,  1.2D-01, -3.3D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.786736   3 H  s                50     -0.644982  11 H  s         
+    18      0.640671   2 C  pz               22     -0.642848   4 H  s         
+    19     -0.623877   3 H  s                39      0.582157   9 H  s         
+    21      0.559059   4 H  s                49      0.535079  11 H  s         
+    38     -0.507580   9 H  s                 5     -0.415605   1 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.056917D+00
+              MO Center=  9.1D-01, -5.1D-01,  4.7D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.489081   6 C  py               37     -1.326860   8 H  s         
+    35      1.302779   7 H  s                31      1.028719   6 C  px        
+    46     -0.808992  10 C  px               28     -0.725840   6 C  py        
+    33     -0.607162   6 C  pz                8     -0.587768   1 C  py        
+    22      0.517147   4 H  s                27     -0.511059   6 C  px        
+
+ Vector   43  Occ=0.000000D+00  E= 1.084217D+00
+              MO Center= -9.2D-01,  5.1D-01, -5.1D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.013155   9 H  s                50     -0.999015  11 H  s         
+    22      0.934250   4 H  s                20     -0.901190   3 H  s         
+    49      0.629892  11 H  s                48      0.621252  10 C  pz        
+     9     -0.603698   1 C  pz               38     -0.603091   9 H  s         
+    21     -0.580816   4 H  s                19      0.505432   3 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.088626D+00
+              MO Center= -1.8D-01, -2.2D-01, -1.8D-02, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.818735   5 H  s                51     -0.710601  12 H  s         
+    24     -0.650743   5 H  s                17     -0.550604   2 C  py        
+    52      0.541094  12 H  s                32     -0.523470   6 C  py        
+    46      0.422639  10 C  px                7     -0.362841   1 C  px        
+    31     -0.363137   6 C  px               38      0.344166   9 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.115312D+00
+              MO Center=  3.5D-01, -6.7D-02,  6.8D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.968808  12 H  s                24      0.915721   5 H  s         
+    51     -0.816233  12 H  s                23     -0.723311   5 H  s         
+    35     -0.614941   7 H  s                37     -0.587860   8 H  s         
+    31      0.570552   6 C  px               30      0.443188   6 C  s         
+    27     -0.379758   6 C  px               32     -0.349459   6 C  py        
+
+ Vector   46  Occ=0.000000D+00  E= 1.154666D+00
+              MO Center= -6.8D-01,  2.4D-01, -3.5D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.819444   5 H  s                 8      0.795794   1 C  py        
+    52     -0.794677  12 H  s                47      0.734131  10 C  py        
+    46      0.583592  10 C  px                6     -0.551845   1 C  s         
+    45      0.538303  10 C  s                38      0.518107   9 H  s         
+    39     -0.499779   9 H  s                49      0.486720  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.171255D+00
+              MO Center=  2.7D-01, -2.3D-01,  1.7D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.733143   2 C  px               30     -1.646845   6 C  s         
+    31      1.460334   6 C  px               17     -1.346638   2 C  py        
+    18      1.342537   2 C  pz               35     -0.764147   7 H  s         
+    37     -0.745107   8 H  s                45      0.685325  10 C  s         
+    15      0.676453   2 C  s                33      0.671185   6 C  pz        
+
+ Vector   48  Occ=0.000000D+00  E= 1.426034D+00
+              MO Center=  4.8D-01, -3.1D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.290429   6 C  s                26     -1.249820   6 C  s         
+    11     -0.928397   2 C  s                15      0.919245   2 C  s         
+    16     -0.801122   2 C  px               35     -0.613324   7 H  s         
+    37     -0.614672   8 H  s                45      0.552395  10 C  s         
+     2     -0.543545   1 C  s                41     -0.545706  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.524577D+00
+              MO Center=  6.5D-01, -4.0D-01,  3.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.172193   2 C  py               16      2.259311   2 C  px        
+    32     -2.213999   6 C  py               31     -1.519781   6 C  px        
+    45     -1.520023  10 C  s                18     -1.394084   2 C  pz        
+     6      1.379085   1 C  s                33      0.993578   6 C  pz        
+     7      0.887911   1 C  px               35     -0.769103   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.751277D+00
+              MO Center=  4.3D-01, -2.8D-01,  2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.792303   6 C  s                 6     -2.026646   1 C  s         
+    45     -1.844693  10 C  s                15     -1.822694   2 C  s         
+    16     -1.767446   2 C  px               26     -1.314657   6 C  s         
+    31     -0.960552   6 C  px                2      0.953685   1 C  s         
+    41      0.939245  10 C  s                18     -0.758877   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.912048D+00
+              MO Center=  4.1D-02, -8.7D-02,  2.0D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.031607   2 C  s                45     -2.781505  10 C  s         
+     6     -2.666595   1 C  s                30     -2.229646   6 C  s         
+    11     -1.625979   2 C  s                41      0.984381  10 C  s         
+     2      0.926857   1 C  s                31      0.632917   6 C  px        
+     7     -0.608866   1 C  px               24      0.508121   5 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.042546D+00
+              MO Center= -5.3D-01,  1.5D-01, -2.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.165361   1 C  s                45     -4.150877  10 C  s         
+    17      2.319775   2 C  py               16      1.612122   2 C  px        
+     2     -1.500305   1 C  s                41      1.489245  10 C  s         
+    18     -1.011656   2 C  pz               32     -0.856565   6 C  py        
+    47      0.777704  10 C  py                7      0.760724   1 C  px        
 
 
  center of mass
  --------------
- x =  -0.02295353 y =   0.09341460 z =   0.05879797
+ x =   0.15607688 y =  -0.23158050 z =   0.08259069
 
  moments of inertia (a.u.)
  ------------------
-         199.570351706993         -15.998103530854         -10.906169051622
-         -15.998103530854         222.763937230560          50.066638903300
-         -10.906169051622          50.066638903300         362.773989553775
+         212.101822180921         -24.170624439594         -23.298712102968
+         -24.170624439594         248.130602114277          76.894771883742
+         -23.298712102968          76.894771883742         337.950190408593
 
      Multipole analysis of the density
      ---------------------------------
@@ -61648,19 +101523,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.179282      0.809150      0.809150     -1.797583
-     1   0 1 0      0.038698     -1.638235     -1.638235      3.315169
-     1   0 0 1     -0.072520     -0.687587     -0.687587      1.302654
+     1   1 0 0     -0.174860     -1.988582     -1.988582      3.802303
+     1   0 1 0      0.068766      3.484214      3.484214     -6.899663
+     1   0 0 1     -0.087103     -1.059884     -1.059884      2.032665
 
-     2   2 0 0    -19.187757    -72.059338    -72.059338    124.930918
-     2   1 1 0      0.414335     -5.429345     -5.429345     11.273025
-     2   1 0 1     -0.146304     -3.156499     -3.156499      6.166694
-     2   0 2 0    -19.410612    -65.208399    -65.208399    111.006186
-     2   0 1 1     -0.031405     15.397108     15.397108    -30.825621
-     2   0 0 2    -20.755455    -21.769760    -21.769760     22.784064
+     2   2 0 0    -19.036973    -70.460924    -70.460924    121.884876
+     2   1 1 0      0.386549     -7.475056     -7.475056     15.336661
+     2   1 0 1      0.171457     -7.059181     -7.059181     14.289818
+     2   0 2 0    -19.432758    -60.254605    -60.254605    101.076452
+     2   0 1 1     -0.730337     24.124819     24.124819    -48.979974
+     2   0 0 2    -20.373816    -31.483097    -31.483097     42.592377
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -61681,27 +101617,27 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.409298  -1.297423   0.268829   -0.001150   0.002218  -0.005227
-   2 C       0.117170   0.039759   0.265277   -0.002709   0.004510  -0.012340
-   3 H      -3.107099  -1.655764  -1.661772   -0.003924  -0.002205  -0.000992
-   4 H      -3.851306  -0.162512   1.221318    0.000833  -0.000288  -0.002339
-   5 H      -2.220309  -3.105685   1.223671    0.003020   0.005397  -0.002342
-   6 C       2.334917  -1.067169   0.611933   -0.002634   0.002169  -0.015621
-   7 H       2.445645  -2.935898   1.387826   -0.005129   0.011675   0.002824
-   8 H       4.060995   0.014335   0.371810   -0.002193   0.003194  -0.002325
-   9 H      -0.091035   1.773753  -2.733129    0.017542  -0.045278   0.009234
-  10 C       0.045370   2.643319  -0.812845   -0.004269   0.007065   0.003890
-  11 H      -1.410212   3.828233   0.136909    0.001445   0.007657   0.024113
-  12 H       1.846785   3.647800  -0.643142   -0.000834   0.003885   0.001125
+   1 C      -2.242188  -1.568082   0.352314   -0.000503   0.000237  -0.000765
+   2 C       0.309755  -0.301956   0.175745   -0.002030   0.001396  -0.001876
+   3 H      -2.992526  -2.010494  -1.517515    0.000022   0.000199   0.005135
+   4 H      -3.610271  -0.326904   1.261772    0.003404  -0.004111  -0.002978
+   5 H      -2.145991  -3.313884   1.425333   -0.000961   0.004909  -0.003356
+   6 C       2.398435  -1.279361   1.170310   -0.001568   0.002561  -0.003072
+   7 H       2.349172  -3.035243   2.204851   -0.001519   0.004759  -0.002253
+   8 H       4.214465  -0.350563   0.998543   -0.001227  -0.000722  -0.000258
+   9 H      -0.261251   1.747061  -3.180770    0.002522  -0.003202   0.009719
+  10 C       0.360133   2.136582  -1.264695    0.000773  -0.000774   0.001424
+  11 H      -0.946845   3.492706  -0.436955    0.003990  -0.004745  -0.001564
+  12 H       2.238745   2.974562  -1.324633   -0.002903  -0.000508  -0.000155
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
-string: finished bead   8 energy=       -156.345863
+ string: finished bead   8 energy=       -156.372236
  string: running bead                     9
 
                                  NWChem DFT Module
@@ -61711,6 +101647,16 @@ string: finished bead   8 energy=       -156.345863
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -61727,9 +101673,9 @@ string: finished bead   8 energy=       -156.345863
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -61758,7 +101704,7 @@ string: finished bead   8 energy=       -156.345863
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -61770,315 +101716,572 @@ string: finished bead   8 energy=       -156.345863
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    430.3
-   Time prior to 1st pass:    430.3
+   Time after variat. SCF:     73.3
+   Time prior to 1st pass:     73.3
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215280
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.923D+05 #integrals = 8.832D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1148074
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3672416241 -2.76D+02  4.66D-04  5.05D-04   431.1
- d= 0,ls=0.0,diis     2   -156.3673484320 -1.07D-04  1.04D-04  1.02D-05   431.4
- d= 0,ls=0.0,diis     3   -156.3673490115 -5.80D-07  4.65D-05  1.08D-05   431.7
- d= 0,ls=0.0,diis     4   -156.3673503595 -1.35D-06  9.31D-06  1.32D-07   432.0
- d= 0,ls=0.0,diis     5   -156.3673503625 -3.00D-09  4.75D-06  1.17D-07   432.3
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3673503779 -1.54D-08  6.98D-07  7.17D-10   432.6
- d= 0,ls=0.0,diis     7   -156.3673503780 -1.20D-10  2.23D-07  4.56D-11   432.9
+ d= 0,ls=0.0,diis     1   -156.3728984459 -2.76D+02  4.33D-04  4.70D-04    73.4
+ d= 0,ls=0.0,diis     2   -156.3729584678 -6.00D-05  2.16D-04  1.11D-04    73.4
+ d= 0,ls=0.0,diis     3   -156.3729680388 -9.57D-06  8.88D-05  3.69D-05    73.4
+ d= 0,ls=0.0,diis     4   -156.3729724729 -4.43D-06  2.17D-05  2.05D-06    73.5
+ d= 0,ls=0.0,diis     5   -156.3729727332 -2.60D-07  4.43D-06  8.82D-08    73.5
 
 
-         Total DFT energy =     -156.367350377973
-      One electron energy =     -446.096261275595
-           Coulomb energy =      194.327429358099
-    Exchange-Corr. energy =      -24.608930255094
- Nuclear repulsion energy =      120.010411794616
+         Total DFT energy =     -156.372972733200
+      One electron energy =     -445.356859838160
+           Coulomb energy =      193.953784667896
+    Exchange-Corr. energy =      -24.607910831880
+ Nuclear repulsion energy =      119.638013268944
 
- Numeric. integr. density =       31.999996644533
+ Numeric. integr. density =       32.000011023223
 
-     Total iterative time =      2.6s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009779D+01
-              MO Center=  1.2D+00, -5.5D-01,  3.5D-01, r^2= 3.1D-02
+ Vector    1  Occ=2.000000D+00  E=-1.012844D+01
+              MO Center=  1.7D-01, -1.6D-01,  8.7D-02, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985189   6 C  s         
+    10      0.985515   2 C  s                11      0.110032   2 C  s         
+    15     -0.095488   2 C  s                30      0.033474   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.078777D-01
-              MO Center=  2.1D-02,  8.2D-02,  1.9D-03, r^2= 1.8D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011170D+01
+              MO Center= -1.1D+00, -7.6D-01,  1.6D-01, r^2= 2.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.332453   2 C  s                45      0.249450  10 C  s         
-     6      0.226820   1 C  s                30      0.194255   6 C  s         
-    11      0.171006   2 C  s                10     -0.162629   2 C  s         
+     1      0.968447   1 C  s                40     -0.186525  10 C  s         
+     2      0.110982   1 C  s                 6     -0.094660   1 C  s         
+    45      0.025982  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.917043D-01
-              MO Center= -6.8D-01,  9.1D-02, -8.7D-02, r^2= 2.8D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011034D+01
+              MO Center=  1.4D-01,  1.1D+00, -6.5D-01, r^2= 2.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.509160   1 C  s                45     -0.410861  10 C  s         
-     1     -0.166111   1 C  s                 2      0.156864   1 C  s         
+    40      0.968208  10 C  s                 1      0.185333   1 C  s         
+    41      0.110193  10 C  s                45     -0.091998  10 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.786885D-01
-              MO Center=  4.1D-01,  4.2D-02,  5.9D-02, r^2= 2.7D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010012D+01
+              MO Center=  1.3D+00, -6.8D-01,  6.2D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.415288   6 C  s                45     -0.346831  10 C  s         
-     6     -0.216942   1 C  s                26      0.173457   6 C  s         
-    25     -0.165012   6 C  s                12      0.162539   2 C  px        
+    25      0.985075   6 C  s                26      0.106497   6 C  s         
+    30     -0.081310   6 C  s                15      0.025369   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.177528D-01
-              MO Center=  3.5D-01, -9.3D-02,  1.1D-01, r^2= 3.5D+00
+ Vector    5  Occ=2.000000D+00  E=-8.047814D-01
+              MO Center=  1.1D-01, -1.2D-01,  4.7D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.470849   2 C  s                30     -0.277090   6 C  s         
-    45     -0.202264  10 C  s                27     -0.187909   6 C  px        
-     6     -0.186168   1 C  s                43     -0.153935  10 C  py        
+    15      0.332239   2 C  s                45      0.243146  10 C  s         
+     6      0.237505   1 C  s                30      0.196288   6 C  s         
+    11      0.171760   2 C  s                10     -0.162172   2 C  s         
+    26      0.112941   6 C  s                25     -0.102267   6 C  s         
+    40     -0.101330  10 C  s                41      0.100562  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.514599D-01
-              MO Center=  3.3D-01, -1.0D-01,  1.4D-01, r^2= 3.3D+00
+ Vector    6  Occ=2.000000D+00  E=-6.919294D-01
+              MO Center= -4.8D-01,  8.2D-02, -2.0D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.235639   6 C  py                3     -0.167111   1 C  px        
-    34     -0.152220   7 H  s                13      0.150590   2 C  py        
+     6      0.471142   1 C  s                45     -0.452316  10 C  s         
+     1     -0.154648   1 C  s                40      0.148232  10 C  s         
+     2      0.146269   1 C  s                41     -0.139983  10 C  s         
+    13     -0.109708   2 C  py               23      0.095409   5 H  s         
+    51     -0.091209  12 H  s                19      0.087037   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.446433D-01
-              MO Center=  1.3D-01,  3.7D-02,  3.4D-02, r^2= 3.4D+00
+ Vector    7  Occ=2.000000D+00  E=-6.792580D-01
+              MO Center=  4.0D-01, -2.4D-01,  1.8D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.195933   2 C  px                4      0.193136   1 C  py        
-    27      0.190726   6 C  px               42     -0.179818  10 C  px        
-    51     -0.150511  12 H  s         
+    30      0.416519   6 C  s                45     -0.302328  10 C  s         
+     6     -0.278969   1 C  s                26      0.173152   6 C  s         
+    25     -0.164343   6 C  s                12      0.160610   2 C  px        
+    40      0.098757  10 C  s                34      0.095871   7 H  s         
+    36      0.094469   8 H  s                41     -0.094889  10 C  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.384323D-01
-              MO Center= -5.0D-01,  5.1D-01, -2.5D-01, r^2= 2.8D+00
+ Vector    8  Occ=2.000000D+00  E=-5.210311D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.261013  10 C  pz               48      0.186897  10 C  pz        
-    38     -0.171980   9 H  s                 5      0.164894   1 C  pz        
-    39     -0.150518   9 H  s         
+    15      0.464449   2 C  s                30     -0.282918   6 C  s         
+    45     -0.188931  10 C  s                 6     -0.183426   1 C  s         
+    27     -0.176235   6 C  px               43     -0.142091  10 C  py        
+     3      0.140972   1 C  px               11      0.138829   2 C  s         
+    10     -0.134471   2 C  s                36     -0.126696   8 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.896486D-01
-              MO Center= -1.0D+00,  1.2D-01, -2.3D-01, r^2= 2.8D+00
+ Vector    9  Occ=2.000000D+00  E=-4.529004D-01
+              MO Center=  4.3D-01, -2.8D-01,  2.1D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.305510   1 C  pz                9      0.243499   1 C  pz        
-    44     -0.206465  10 C  pz               19     -0.197430   3 H  s         
-    20     -0.182244   3 H  s                48     -0.166740  10 C  pz        
-    21      0.153159   4 H  s         
+    28      0.217224   6 C  py                3     -0.174376   1 C  px        
+    13      0.157505   2 C  py               34     -0.149143   7 H  s         
+    32      0.139099   6 C  py               36      0.137214   8 H  s         
+    27      0.134397   6 C  px               12      0.123834   2 C  px        
+    42      0.124367  10 C  px               35     -0.119392   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.702445D-01
-              MO Center= -4.0D-01, -4.4D-01,  2.0D-01, r^2= 3.5D+00
+ Vector   10  Occ=2.000000D+00  E=-4.444283D-01
+              MO Center=  1.8D-01, -1.6D-01,  8.8D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.225236   1 C  py               23     -0.197363   5 H  s         
-    27     -0.192058   6 C  px                3     -0.188220   1 C  px        
-     8      0.183882   1 C  py               24     -0.184489   5 H  s         
+     4      0.194873   1 C  py               27      0.189828   6 C  px        
+    42     -0.188903  10 C  px               12     -0.186751   2 C  px        
+    23     -0.150918   5 H  s                51     -0.149992  12 H  s         
+     8      0.139322   1 C  py               46     -0.138973  10 C  px        
+    30      0.129101   6 C  s                16     -0.123565   2 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.575219D-01
-              MO Center=  4.6D-02,  7.8D-01, -2.0D-01, r^2= 2.8D+00
+ Vector   11  Occ=2.000000D+00  E=-4.314054D-01
+              MO Center= -5.6D-01,  2.1D-01, -3.0D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.284327  10 C  px               12     -0.240859   2 C  px        
-    46      0.236408  10 C  px               52      0.190732  12 H  s         
-    51      0.188948  12 H  s                 3      0.179326   1 C  px        
-    27      0.166355   6 C  px        
+    44      0.216889  10 C  pz                5      0.207037   1 C  pz        
+    48      0.158868  10 C  pz                9      0.152086   1 C  pz        
+    38     -0.141750   9 H  s                49      0.137739  11 H  s         
+    21      0.135616   4 H  s                14      0.134521   2 C  pz        
+    19     -0.133592   3 H  s                 4      0.128676   1 C  py        
 
- Vector   15  Occ=2.000000D+00  E=-3.327301D-01
-              MO Center=  2.2D-01, -4.5D-03,  6.1D-02, r^2= 3.1D+00
+ Vector   12  Occ=2.000000D+00  E=-3.852970D-01
+              MO Center= -7.6D-01,  2.3D-01, -3.6D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.276227   2 C  py               43     -0.243756  10 C  py        
-    17      0.192182   2 C  py               47     -0.186816  10 C  py        
-    28     -0.173575   6 C  py               35      0.170658   7 H  s         
-     4     -0.163340   1 C  py                3     -0.156689   1 C  px        
-    34      0.153505   7 H  s         
+     5      0.244636   1 C  pz               44     -0.231502  10 C  pz        
+     9      0.195475   1 C  pz               48     -0.184821  10 C  pz        
+    19     -0.166362   3 H  s                21      0.161957   4 H  s         
+    38      0.159756   9 H  s                49     -0.159107  11 H  s         
+    20     -0.151067   3 H  s                22      0.146512   4 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.405529D-01
-              MO Center=  5.3D-01, -2.1D-01,  1.5D-01, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.697329D-01
+              MO Center= -1.1D-01, -2.9D-01,  1.1D-01, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.355647   6 C  pz               29      0.328150   6 C  pz        
-    18      0.305725   2 C  pz               14      0.298076   2 C  pz        
+    42      0.214837  10 C  px                4      0.207492   1 C  py        
+    23     -0.190380   5 H  s                24     -0.179363   5 H  s         
+    46      0.167632  10 C  px                8      0.165320   1 C  py        
+    51      0.157031  12 H  s                52      0.148034  12 H  s         
+     5     -0.145019   1 C  pz               28     -0.137629   6 C  py        
 
- Vector   17  Occ=0.000000D+00  E= 3.854466D-02
-              MO Center=  4.3D-01, -2.1D-01,  1.4D-01, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.643099D-01
+              MO Center=  4.5D-02,  1.5D-01, -1.3D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.600454   6 C  pz               18      0.596359   2 C  pz        
-    14      0.358109   2 C  pz               20      0.343091   3 H  s         
-    29     -0.315891   6 C  pz               39      0.276587   9 H  s         
-    32     -0.230090   6 C  py               22     -0.215376   4 H  s         
-    50     -0.206479  11 H  s                17      0.193333   2 C  py        
+    12      0.234480   2 C  px               42     -0.214105  10 C  px        
+     3     -0.198405   1 C  px               27     -0.192247   6 C  px        
+    46     -0.181211  10 C  px                7     -0.153081   1 C  px        
+    16      0.148011   2 C  px               51     -0.133007  12 H  s         
+    52     -0.126937  12 H  s                39      0.117895   9 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.178665D-01
-              MO Center= -3.8D-01,  2.9D-01, -1.6D-01, r^2= 6.0D+00
+ Vector   15  Occ=2.000000D+00  E=-3.354649D-01
+              MO Center=  3.0D-01, -2.3D-01,  1.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.230388   1 C  s                45      1.234570  10 C  s         
-    39     -0.683401   9 H  s                22     -0.664317   4 H  s         
-    50     -0.650188  11 H  s                20     -0.639593   3 H  s         
-    30      0.630328   6 C  s                52     -0.626217  12 H  s         
-    24     -0.619965   5 H  s                37     -0.520992   8 H  s         
+    13      0.233044   2 C  py               43     -0.222984  10 C  py        
+     3     -0.198254   1 C  px               47     -0.173077  10 C  py        
+    17      0.159620   2 C  py               35      0.158757   7 H  s         
+     7     -0.151417   1 C  px               37     -0.152094   8 H  s         
+     4     -0.149682   1 C  py               28     -0.150301   6 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.540907D-01
-              MO Center= -1.3D-01,  3.8D-01, -9.6D-02, r^2= 5.6D+00
+ Vector   16  Occ=2.000000D+00  E=-2.415054D-01
+              MO Center=  5.9D-01, -3.6D-01,  2.9D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.866560  12 H  s                24      0.820071   5 H  s         
-    46     -0.821013  10 C  px               50     -0.674029  11 H  s         
-    39     -0.665030   9 H  s                37      0.548218   8 H  s         
-    22     -0.533695   4 H  s                 8      0.526556   1 C  py        
-    31     -0.446069   6 C  px               30     -0.438889   6 C  s         
+    33      0.321262   6 C  pz               29      0.296559   6 C  pz        
+    18      0.265915   2 C  pz               14      0.263777   2 C  pz        
+    32      0.190798   6 C  py               28      0.176709   6 C  py        
+    17      0.154261   2 C  py               13      0.152895   2 C  py        
+    39      0.127594   9 H  s                20      0.125084   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.687441D-01
-              MO Center=  4.8D-01, -3.9D-01,  3.0D-01, r^2= 5.2D+00
+ Vector   17  Occ=0.000000D+00  E= 3.692826D-02
+              MO Center=  5.2D-01, -3.3D-01,  2.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.013371   7 H  s                37     -0.929296   8 H  s         
-    32      0.739787   6 C  py               24      0.716722   5 H  s         
-     8      0.667688   1 C  py               52     -0.493527  12 H  s         
-    22     -0.413143   4 H  s                50      0.398460  11 H  s         
-    46      0.365163  10 C  px                6      0.358587   1 C  s         
+    33     -0.544820   6 C  pz               18      0.528327   2 C  pz        
+    32     -0.324941   6 C  py               14      0.319620   2 C  pz        
+    17      0.309796   2 C  py               29     -0.290992   6 C  pz        
+    20      0.270665   3 H  s                22     -0.259082   4 H  s         
+    39      0.259833   9 H  s                50     -0.256348  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.831487D-01
-              MO Center= -8.9D-01,  3.0D-01, -2.0D-01, r^2= 5.8D+00
+ Vector   18  Occ=0.000000D+00  E= 1.208209D-01
+              MO Center= -1.9D-01,  5.5D-03, -9.8D-02, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.796550   1 C  s                45     -1.509942  10 C  s         
-    22     -0.908362   4 H  s                20     -0.858580   3 H  s         
-    39      0.747750   9 H  s                52      0.707846  12 H  s         
-    24     -0.703735   5 H  s                50      0.704805  11 H  s         
-     7     -0.331685   1 C  px               47     -0.272371  10 C  py        
+     6      1.251832   1 C  s                45      1.234222  10 C  s         
+    24     -0.699036   5 H  s                52     -0.697317  12 H  s         
+    30      0.663473   6 C  s                20     -0.627946   3 H  s         
+    22     -0.627963   4 H  s                39     -0.622377   9 H  s         
+    50     -0.619911  11 H  s                37     -0.534571   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.908519D-01
-              MO Center= -2.3D-01,  2.3D-01, -2.8D-01, r^2= 5.5D+00
+ Vector   19  Occ=0.000000D+00  E= 1.589412D-01
+              MO Center= -2.6D-01,  6.2D-02, -1.4D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.978985   6 C  s                39      0.933305   9 H  s         
-    48      0.764450  10 C  pz               50     -0.754832  11 H  s         
-    20      0.724180   3 H  s                22     -0.704571   4 H  s         
-    37     -0.648359   8 H  s                 9      0.606794   1 C  pz        
-    35     -0.587142   7 H  s                45     -0.516498  10 C  s         
+    52      0.806104  12 H  s                46     -0.794421  10 C  px        
+    24      0.768034   5 H  s                22     -0.678171   4 H  s         
+    20     -0.668680   3 H  s                39     -0.657850   9 H  s         
+    50     -0.654317  11 H  s                 8      0.528638   1 C  py        
+    37      0.467086   8 H  s                 7     -0.458950   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 1.993469D-01
-              MO Center=  3.8D-01, -6.1D-02,  2.6D-01, r^2= 6.0D+00
+ Vector   20  Occ=0.000000D+00  E= 1.677096D-01
+              MO Center=  6.3D-01, -4.1D-01,  3.4D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.546239   6 C  s                35     -0.936599   7 H  s         
-    45     -0.869939  10 C  s                37     -0.863749   8 H  s         
-    52      0.696838  12 H  s                22      0.660557   4 H  s         
-     9     -0.630456   1 C  pz               50      0.588920  11 H  s         
-     6     -0.570114   1 C  s                20     -0.536033   3 H  s         
+    37     -0.977887   8 H  s                35      0.963538   7 H  s         
+    32      0.654021   6 C  py               24      0.576928   5 H  s         
+     8      0.529274   1 C  py               52     -0.524951  12 H  s         
+     6      0.482171   1 C  s                45     -0.482157  10 C  s         
+    31      0.445284   6 C  px               46      0.434592  10 C  px        
 
- Vector   24  Occ=0.000000D+00  E= 2.087649D-01
-              MO Center= -1.0D+00,  4.6D-01, -4.4D-01, r^2= 4.4D+00
+ Vector   21  Occ=0.000000D+00  E= 1.847390D-01
+              MO Center= -6.2D-01,  2.0D-01, -3.0D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.118178   3 H  s                39     -1.031423   9 H  s         
-    50      0.959076  11 H  s                 9      0.938245   1 C  pz        
-    48     -0.887502  10 C  pz               22     -0.835835   4 H  s         
-    47     -0.348890  10 C  py               15      0.309828   2 C  s         
-    45     -0.254875  10 C  s                52      0.252059  12 H  s         
+     6      1.676387   1 C  s                45     -1.677107  10 C  s         
+    24     -0.812557   5 H  s                50      0.793831  11 H  s         
+    39      0.783537   9 H  s                52      0.786335  12 H  s         
+    22     -0.765201   4 H  s                20     -0.759909   3 H  s         
+    47     -0.309529  10 C  py                7     -0.291620   1 C  px        
 
- Vector   25  Occ=0.000000D+00  E= 2.354441D-01
-              MO Center=  1.1D-01, -8.8D-02,  1.9D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.957063D-01
+              MO Center=  1.1D+00, -6.1D-01,  5.1D-01, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.094372   5 H  s                52     -0.989079  12 H  s         
-    35     -0.842672   7 H  s                46      0.830472  10 C  px        
-     8      0.724667   1 C  py               37      0.670901   8 H  s         
-    45      0.612113  10 C  s                22     -0.604846   4 H  s         
-    50      0.571251  11 H  s                 7     -0.530111   1 C  px        
+    30      1.839617   6 C  s                35     -1.095756   7 H  s         
+    37     -1.079096   8 H  s                 6     -0.833430   1 C  s         
+    45     -0.823385  10 C  s                52      0.727664  12 H  s         
+    24      0.703579   5 H  s                16     -0.374734   2 C  px        
+    31      0.291335   6 C  px               46     -0.287209  10 C  px        
 
- Vector   26  Occ=0.000000D+00  E= 2.560877D-01
-              MO Center= -3.7D-01,  1.6D-01, -9.9D-02, r^2= 3.6D+00
+ Vector   23  Occ=0.000000D+00  E= 1.986886D-01
+              MO Center= -8.4D-01,  3.0D-01, -3.6D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.868145   2 C  s                45     -1.095968  10 C  s         
-     6     -1.089396   1 C  s                47      1.054668  10 C  py        
-     7     -0.975244   1 C  px               30     -0.739597   6 C  s         
-    16     -0.638676   2 C  px                8     -0.576686   1 C  py        
-    39      0.355573   9 H  s                31      0.320878   6 C  px        
+    22      0.969204   4 H  s                50      0.934962  11 H  s         
+    20     -0.925794   3 H  s                39     -0.925826   9 H  s         
+     9     -0.846381   1 C  pz               48     -0.828150  10 C  pz        
+    47     -0.495910  10 C  py                8     -0.487377   1 C  py        
+    18      0.461439   2 C  pz               17      0.310528   2 C  py        
 
- Vector   27  Occ=0.000000D+00  E= 3.448404D-01
-              MO Center=  2.0D-01,  4.8D-02,  3.7D-02, r^2= 4.9D+00
+ Vector   24  Occ=0.000000D+00  E= 2.057699D-01
+              MO Center= -9.2D-01,  3.5D-01, -4.9D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.939156   2 C  py               32     -1.326932   6 C  py        
-     7      1.271988   1 C  px               16      1.253177   2 C  px        
-    45     -1.237542  10 C  s                47      1.230606  10 C  py        
-    37      1.154432   8 H  s                 6      1.137657   1 C  s         
-    35     -1.105630   7 H  s                31     -0.609546   6 C  px        
+    39     -1.018530   9 H  s                20      1.010375   3 H  s         
+    50      1.003992  11 H  s                22     -0.974212   4 H  s         
+    48     -0.814564  10 C  pz                9      0.802430   1 C  pz        
+    47     -0.480660  10 C  py                8      0.458865   1 C  py        
+     5      0.205932   1 C  pz               44     -0.206881  10 C  pz        
 
- Vector   28  Occ=0.000000D+00  E= 4.343696D-01
-              MO Center=  1.0D+00, -4.4D-01,  2.8D-01, r^2= 3.4D+00
+ Vector   25  Occ=0.000000D+00  E= 2.372456D-01
+              MO Center=  2.3D-01, -2.1D-01,  1.3D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.931055   6 C  s                16      2.708722   2 C  px        
-    31      2.553004   6 C  px               15      2.341309   2 C  s         
-    17     -1.371465   2 C  py               32     -1.214321   6 C  py        
-     8      0.912290   1 C  py               46     -0.785680  10 C  px        
-    18      0.684904   2 C  pz               52      0.649242  12 H  s         
+    24      1.063679   5 H  s                52     -1.050799  12 H  s         
+    46      0.876400  10 C  px               35     -0.776451   7 H  s         
+    37      0.742860   8 H  s                 8      0.586824   1 C  py        
+     7     -0.549941   1 C  px               22     -0.505889   4 H  s         
+    32     -0.500468   6 C  py               50      0.502660  11 H  s         
 
- Vector   29  Occ=0.000000D+00  E= 6.496819D-01
-              MO Center= -5.5D-01,  3.1D-01, -1.4D-01, r^2= 3.3D+00
+ Vector   26  Occ=0.000000D+00  E= 2.520858D-01
+              MO Center= -2.3D-01,  2.2D-02, -1.2D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.628532   1 C  py               46     -0.578263  10 C  px        
-     4     -0.497170   1 C  py               42      0.456935  10 C  px        
-    47     -0.387732  10 C  py               23      0.361709   5 H  s         
-    51      0.356978  12 H  s                15     -0.329088   2 C  s         
-    27     -0.300427   6 C  px               43      0.273428  10 C  py        
+    15      2.887365   2 C  s                45     -1.122343  10 C  s         
+     6     -1.067164   1 C  s                47      0.965192  10 C  py        
+     7     -0.906255   1 C  px               30     -0.727950   6 C  s         
+     8     -0.615303   1 C  py               16     -0.586518   2 C  px        
+    48     -0.496643  10 C  pz               31      0.315546   6 C  px        
+
+ Vector   27  Occ=0.000000D+00  E= 3.469958D-01
+              MO Center=  2.4D-01, -1.7D-01,  1.1D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.839434   2 C  py                7      1.317834   1 C  px        
+    16      1.298267   2 C  px               32     -1.164125   6 C  py        
+    45     -1.167672  10 C  s                47      1.137440  10 C  py        
+     6      1.129830   1 C  s                37      1.110957   8 H  s         
+    35     -1.105169   7 H  s                18     -0.810198   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.374710D-01
+              MO Center=  1.0D+00, -5.7D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.879278   6 C  s                16     -2.558193   2 C  px        
+    31     -2.407358   6 C  px               15     -2.336422   2 C  s         
+    18     -1.261496   2 C  pz               17      1.216481   2 C  py        
+    33     -1.164023   6 C  pz               32      1.115322   6 C  py        
+     8     -0.841982   1 C  py               46      0.827023  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.479549D-01
+              MO Center= -4.0D-01,  9.0D-02, -1.9D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.624157  10 C  px                8      0.584931   1 C  py        
+    42      0.463899  10 C  px                4     -0.457717   1 C  py        
+    23      0.366649   5 H  s                 9     -0.359709   1 C  pz        
+    51      0.360966  12 H  s                15     -0.289888   2 C  s         
+    47     -0.288821  10 C  py               27     -0.286433   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.920334D-01
+              MO Center= -8.5D-02, -2.1D-01,  5.1D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.930630   1 C  px                3     -0.593388   1 C  px        
+    32     -0.589720   6 C  py               47      0.559832  10 C  py        
+    31     -0.436076   6 C  px               48     -0.429335  10 C  pz        
+    46     -0.413604  10 C  px               43     -0.384940  10 C  py        
+    16      0.345878   2 C  px               17      0.329331   2 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.012514D-01
+              MO Center=  3.5D-01, -2.5D-01,  1.7D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.544903   6 C  pz                9      0.521287   1 C  pz        
+    33      0.494796   6 C  pz               48      0.482896  10 C  pz        
+    14     -0.467674   2 C  pz               47      0.365824  10 C  py        
+    28     -0.300504   6 C  py               13     -0.280882   2 C  py        
+    32      0.274114   6 C  py                5     -0.270534   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.130938D-01
+              MO Center= -3.9D-02,  1.0D-01, -1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.886716   2 C  px               47     -0.865868  10 C  py        
+     7      0.732245   1 C  px               15     -0.682354   2 C  s         
+     8      0.572069   1 C  py               43      0.571290  10 C  py        
+     3     -0.535887   1 C  px               30     -0.526862   6 C  s         
+    48      0.508812  10 C  pz               18      0.451097   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.652766D-01
+              MO Center= -3.6D-01,  8.8D-02, -1.7D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.891587  10 C  pz                9      0.861503   1 C  pz        
+    47     -0.535196  10 C  py                8      0.530490   1 C  py        
+    44      0.522527  10 C  pz                5     -0.504685   1 C  pz        
+    19      0.328571   3 H  s                21     -0.328780   4 H  s         
+    38     -0.322938   9 H  s                49      0.312950  11 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.147837D-01
+              MO Center=  7.3D-01, -3.9D-01,  3.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.832046   6 C  pz               29     -0.722429   6 C  pz        
+    32      0.497152   6 C  py               18     -0.467715   2 C  pz        
+    28     -0.432918   6 C  py               14      0.411643   2 C  pz        
+    17     -0.328130   2 C  py               13      0.259825   2 C  py        
+    49      0.254231  11 H  s                38     -0.248345   9 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.460863D-01
+              MO Center= -2.5D-02, -3.3D-02, -3.3D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.007109   2 C  py                7      0.772254   1 C  px        
+    16      0.771871   2 C  px               47      0.775132  10 C  py        
+    13     -0.581995   2 C  py                8      0.517691   1 C  py        
+    12     -0.459735   2 C  px               48     -0.448878  10 C  pz        
+    18     -0.427366   2 C  pz               51     -0.403609  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.498930D-01
+              MO Center=  1.3D+00, -6.8D-01,  6.3D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -0.655760   7 H  s                30      0.628067   6 C  s         
+    36     -0.629157   8 H  s                31      0.607323   6 C  px        
+    27     -0.468073   6 C  px               12     -0.336278   2 C  px        
+    33      0.332820   6 C  pz               46      0.334225  10 C  px        
+    32     -0.321642   6 C  py                7      0.297715   1 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.993144D-01
+              MO Center= -1.3D-01, -6.9D-02, -1.9D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.784236   2 C  px               30     -1.477497   6 C  s         
+    46     -1.157369  10 C  px               18      1.064612   2 C  pz        
+    17     -0.888979   2 C  py               45      0.853356  10 C  s         
+     6      0.791252   1 C  s                 8      0.780776   1 C  py        
+     9     -0.734330   1 C  pz                7     -0.601577   1 C  px        
+
+ Vector   38  Occ=0.000000D+00  E= 9.291466D-01
+              MO Center= -1.4D-01, -5.2D-02, -5.8D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.195063   1 C  pz               18     -1.192225   2 C  pz        
+    48      1.192392  10 C  pz                8      0.834201   1 C  py        
+    17     -0.808091   2 C  py               47      0.745022  10 C  py        
+    22     -0.574566   4 H  s                14      0.558023   2 C  pz        
+    50     -0.559543  11 H  s                20      0.512718   3 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.777562D-01
+              MO Center= -5.8D-01,  1.6D-01, -2.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.980929   2 C  px               30     -0.769124   6 C  s         
+    46     -0.510607  10 C  px               19      0.502238   3 H  s         
+    18      0.495997   2 C  pz               21      0.496300   4 H  s         
+    38      0.483797   9 H  s                49      0.486143  11 H  s         
+    17     -0.447048   2 C  py                8      0.434352   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.963564D-01
+              MO Center=  1.2D-01, -1.0D-01,  3.5D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.360029  10 C  px               17     -1.081864   2 C  py        
+     8      0.919721   1 C  py               52     -0.798106  12 H  s         
+    24      0.767579   5 H  s                16     -0.760316   2 C  px        
+     6     -0.735358   1 C  s                45      0.723520  10 C  s         
+     9     -0.714925   1 C  pz               37     -0.713149   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.046062D+00
+              MO Center= -7.8D-01,  1.9D-01, -3.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.728652   3 H  s                18      0.654945   2 C  pz        
+    50     -0.653630  11 H  s                22     -0.642700   4 H  s         
+    39      0.606997   9 H  s                19     -0.599257   3 H  s         
+    21      0.562527   4 H  s                49      0.551241  11 H  s         
+    38     -0.534223   9 H  s                 5     -0.381637   1 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.055069D+00
+              MO Center=  9.3D-01, -5.2D-01,  4.7D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.473710   6 C  py               37     -1.323294   8 H  s         
+    35      1.308865   7 H  s                31      1.016816   6 C  px        
+    46     -0.787591  10 C  px               28     -0.725155   6 C  py        
+    33     -0.617343   6 C  pz                8     -0.564690   1 C  py        
+    27     -0.506414   6 C  px               52      0.500934  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.080701D+00
+              MO Center= -9.7D-01,  4.6D-01, -5.2D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -0.994060   9 H  s                50      0.981886  11 H  s         
+    22     -0.943466   4 H  s                20      0.936260   3 H  s         
+    48     -0.605795  10 C  pz               49     -0.604730  11 H  s         
+    38      0.600662   9 H  s                 9      0.597319   1 C  pz        
+    21      0.578154   4 H  s                19     -0.549575   3 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.087121D+00
+              MO Center= -1.3D-01, -1.3D-01, -1.8D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.794640   5 H  s                51     -0.737120  12 H  s         
+    24     -0.615267   5 H  s                52      0.556401  12 H  s         
+    32     -0.550516   6 C  py               17     -0.538758   2 C  py        
+    46      0.430707  10 C  px               31     -0.380733   6 C  px        
+     7     -0.363008   1 C  px               16     -0.341697   2 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.112694D+00
+              MO Center=  3.3D-01, -1.4D-01,  1.0D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.960436  12 H  s                24      0.926523   5 H  s         
+    51     -0.793064  12 H  s                23     -0.742472   5 H  s         
+    35     -0.618211   7 H  s                31      0.605216   6 C  px        
+    37     -0.604218   8 H  s                30      0.425092   6 C  s         
+    27     -0.391293   6 C  px               32     -0.327473   6 C  py        
+
+ Vector   46  Occ=0.000000D+00  E= 1.149250D+00
+              MO Center= -6.9D-01,  2.3D-01, -3.4D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.824132   5 H  s                 8      0.807330   1 C  py        
+    52     -0.802744  12 H  s                47      0.723370  10 C  py        
+    46      0.594390  10 C  px                6     -0.542711   1 C  s         
+    45      0.544599  10 C  s                38      0.497519   9 H  s         
+    19     -0.480515   3 H  s                21     -0.482798   4 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.169471D+00
+              MO Center=  2.7D-01, -2.1D-01,  1.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.736098   2 C  px               30     -1.648547   6 C  s         
+    31      1.428709   6 C  px               18      1.354715   2 C  pz        
+    17     -1.319586   2 C  py               35     -0.748545   7 H  s         
+    37     -0.739752   8 H  s                15      0.699174   2 C  s         
+    33      0.684179   6 C  pz                6      0.672266   1 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.424575D+00
+              MO Center=  4.7D-01, -3.1D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.284271   6 C  s                26     -1.249361   6 C  s         
+    11     -0.929055   2 C  s                15      0.911621   2 C  s         
+    16     -0.786534   2 C  px               35     -0.611350   7 H  s         
+    37     -0.611522   8 H  s                 2     -0.542664   1 C  s         
+    41     -0.544394  10 C  s                45      0.534951  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.520797D+00
+              MO Center=  6.5D-01, -4.0D-01,  3.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.145134   2 C  py               16      2.208041   2 C  px        
+    32     -2.193306   6 C  py               31     -1.512524   6 C  px        
+    45     -1.450777  10 C  s                18     -1.390050   2 C  pz        
+     6      1.380415   1 C  s                33      0.979419   6 C  pz        
+     7      0.878984   1 C  px               35     -0.751384   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.747628D+00
+              MO Center=  4.3D-01, -2.8D-01,  2.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.774028   6 C  s                 6     -1.957626   1 C  s         
+    45     -1.867820  10 C  s                15     -1.826411   2 C  s         
+    16     -1.707766   2 C  px               26     -1.315800   6 C  s         
+    31     -0.973122   6 C  px                2      0.945774   1 C  s         
+    41      0.938250  10 C  s                18     -0.790653   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.912598D+00
+              MO Center=  3.0D-02, -9.3D-02,  1.5D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.979725   2 C  s                45     -2.734591  10 C  s         
+     6     -2.688873   1 C  s                30     -2.193479   6 C  s         
+    11     -1.622610   2 C  s                41      0.971461  10 C  s         
+     2      0.947333   1 C  s                 7     -0.612135   1 C  px        
+    31      0.604553   6 C  px               24      0.503917   5 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.037111D+00
+              MO Center= -5.2D-01,  1.5D-01, -2.5D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.107124   1 C  s                45     -4.111334  10 C  s         
+    17      2.292287   2 C  py               16      1.588052   2 C  px        
+     2     -1.493621   1 C  s                41      1.491033  10 C  s         
+    18     -1.011546   2 C  pz               32     -0.860950   6 C  py        
+     7      0.754806   1 C  px               47      0.753816  10 C  py        
 
 
  center of mass
  --------------
- x =  -0.03231784 y =   0.10432376 z =   0.02653406
+ x =   0.15437547 y =  -0.23082955 z =   0.07802120
 
  moments of inertia (a.u.)
  ------------------
-         206.620940809120         -15.157583471521         -13.818661379945
-         -15.157583471521         224.149869010442          55.380374877730
-         -13.818661379945          55.380374877730         365.253251353571
+         214.776750642095         -23.860608616573         -23.731463102625
+         -23.860608616573         249.540673442987          78.276090302666
+         -23.731463102625          78.276090302666         339.234742577360
 
      Multipole analysis of the density
      ---------------------------------
@@ -62087,19 +102290,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.170772      1.018771      1.018771     -2.208314
-     1   0 1 0      0.059453     -1.876787     -1.876787      3.813026
-     1   0 0 1     -0.074666     -0.197976     -0.197976      0.321287
+     1   1 0 0     -0.169281     -1.958914     -1.958914      3.748548
+     1   0 1 0      0.072818      3.461741      3.461741     -6.850663
+     1   0 0 1     -0.084032     -0.990445     -0.990445      1.896858
 
-     2   2 0 0    -19.096969    -71.573080    -71.573080    124.049191
-     2   1 1 0      0.299388     -5.082831     -5.082831     10.465051
-     2   1 0 1      0.023324     -4.067221     -4.067221      8.157765
-     2   0 2 0    -19.264942    -66.732668    -66.732668    114.200393
-     2   0 1 1     -0.375473     17.165875     17.165875    -34.707224
-     2   0 0 2    -20.617166    -22.684994    -22.684994     24.752822
+     2   2 0 0    -19.074223    -70.474040    -70.474040    121.873856
+     2   1 1 0      0.351764     -7.389735     -7.389735     15.131234
+     2   1 0 1      0.193174     -7.177850     -7.177850     14.548873
+     2   0 2 0    -19.429927    -60.677963    -60.677963    101.925998
+     2   0 1 1     -0.771938     24.531909     24.531909    -49.835756
+     2   0 0 2    -20.363985    -31.928229    -31.928229     43.492473
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -62120,43 +102384,55462 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.389309  -1.324955   0.261913   -0.000543   0.001141  -0.002522
-   2 C       0.124352   0.037599   0.160205   -0.001441   0.001850  -0.003328
-   3 H      -3.200308  -1.559165  -1.639872   -0.002292  -0.001265  -0.000536
-   4 H      -3.762175  -0.245933   1.374738    0.000734  -0.000129  -0.001407
-   5 H      -2.163351  -3.193357   1.100725    0.001326   0.002645  -0.001216
-   6 C       2.331239  -1.045050   0.660960   -0.001662   0.001510  -0.007681
-   7 H       2.435613  -2.942329   1.398642   -0.002911   0.005823   0.001039
-   8 H       4.078907   0.005867   0.452024   -0.001567   0.001665  -0.001390
-   9 H      -0.499581   2.259374  -2.850293    0.009221  -0.019900   0.005870
-  10 C       0.003225   2.669342  -0.887587   -0.002204   0.002702   0.000672
-  11 H      -1.351331   3.845275   0.169691    0.002436   0.002368   0.010519
-  12 H       1.836877   3.621676  -0.857314   -0.001096   0.001589  -0.000019
+   1 C      -2.243353  -1.572863   0.354000   -0.000312   0.000086  -0.000332
+   2 C       0.313478  -0.304756   0.165038   -0.001052   0.000745  -0.000890
+   3 H      -2.996643  -2.000117  -1.524549    0.000048   0.000119   0.002750
+   4 H      -3.605825  -0.326550   1.281953    0.001816  -0.002196  -0.001610
+   5 H      -2.137640  -3.329895   1.421814   -0.000545   0.002607  -0.001771
+   6 C       2.397883  -1.282734   1.180564   -0.000780   0.001276  -0.001509
+   7 H       2.350868  -3.043886   2.218436   -0.000780   0.002472  -0.001215
+   8 H       4.217128  -0.353790   1.016512   -0.000647  -0.000376  -0.000127
+   9 H      -0.288990   1.800840  -3.215533    0.001343  -0.001511   0.005227
+  10 C       0.351203   2.146312  -1.285971    0.000329  -0.000442   0.000505
+  11 H      -0.944354   3.511621  -0.434477    0.002041  -0.002536  -0.000967
+  12 H       2.238731   2.975357  -1.349088   -0.001463  -0.000244  -0.000059
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
-string: finished bead   9 energy=       -156.367350
- string: sum0,sum0_old=   4.6732573575811252E-002   4.8408283571753107E-002                    1 T  0.10000000000000001                         1
-@zts     1 0.018637 0.374611   -156.3732432   -156.2113719   -156.3732427   -156.2113719   -156.3175678
+ string: finished bead   9 energy=       -156.372973
+ string: sum0,sum0_old=   6.1976544007902850E-003   2.1298915451842166E-002                    1 T   1.0000000000000000                         1
+ string: gmax,grms,xrms,xmax=   1.7745692164428950E-002   4.1491814456422488E-003   1.3879648444788119E-002  0.24423921403680013     
+@zts     1   0.013880   0.244239   -156.3659875   -156.3699481   -156.3732425   -156.3659875   -156.3697065     73.7
  string: Path Energy #                    1
- string:                     1  -156.37324321769617     
- string:                     2  -156.36739059082657     
- string:                     3  -156.34609087302081     
- string:                     4  -156.29000128427867     
- string:                     5  -156.21176223860374     
- string:                     6  -156.21137187447857     
- string:                     7  -156.28936232801090     
- string:                     8  -156.34586277731350     
- string:                     9  -156.36735037797297     
- string:                    10  -156.37324274697954     
+ string:                     1  -156.36598746779262     
+ string:                     2  -156.36722152105736     
+ string:                     3  -156.36750023963060     
+ string:                     4  -156.36797616198402     
+ string:                     5  -156.36881345944158     
+ string:                     6  -156.36994813029079     
+ string:                     7  -156.37116692968044     
+ string:                     8  -156.37223611121348     
+ string:                     9  -156.37297273319967     
+ string:                    10  -156.37324254913509     
  string: iteration #                    2
- string: <g|s>=  0.28712258849725386     
- string: <s|s>=   38.111944197300787     
+ string: Fixed Point step
+ string: <g|s>=   1.7739873082572495E-003
+ string: <s|s>=   7.7365857810221868E-003
+ string: running bead                     2
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     73.9
+   Time prior to 1st pass:     73.9
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3685404074 -2.76D+02  4.65D-04  4.78D-04    73.9
+ d= 0,ls=0.0,diis     2   -156.3685965282 -5.61D-05  2.39D-04  1.22D-04    74.0
+ d= 0,ls=0.0,diis     3   -156.3686064164 -9.89D-06  1.12D-04  4.48D-05    74.0
+ d= 0,ls=0.0,diis     4   -156.3686116427 -5.23D-06  2.98D-05  4.93D-06    74.0
+ d= 0,ls=0.0,diis     5   -156.3686122955 -6.53D-07  2.60D-06  2.33D-08    74.1
+
+
+         Total DFT energy =     -156.368612295452
+      One electron energy =     -446.241274896219
+           Coulomb energy =      194.399197767327
+    Exchange-Corr. energy =      -24.610144900774
+ Nuclear repulsion energy =      120.083609734214
+
+ Numeric. integr. density =       31.999998030858
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012605D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.4D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985281   2 C  s                11      0.110274   2 C  s         
+    15     -0.096729   2 C  s                30      0.033859   6 C  s         
+     1     -0.029790   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011382D+01
+              MO Center= -1.2D+00, -8.1D-01,  1.8D-01, r^2= 6.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.983263   1 C  s                 2      0.112415   1 C  s         
+     6     -0.095296   1 C  s                40     -0.073016  10 C  s         
+    10      0.027728   2 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011017D+01
+              MO Center=  1.9D-01,  1.1D+00, -6.3D-01, r^2= 6.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.983315  10 C  s                41      0.112254  10 C  s         
+    45     -0.094158  10 C  s                 1      0.071617   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009801D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.1D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985172   6 C  s                26      0.106648   6 C  s         
+    30     -0.081987   6 C  s                15      0.025829   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.083072D-01
+              MO Center=  1.3D-01, -1.0D-01,  4.9D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.332691   2 C  s                45      0.247943  10 C  s         
+     6      0.227688   1 C  s                30      0.193847   6 C  s         
+    11      0.171505   2 C  s                10     -0.162884   2 C  s         
+    26      0.111797   6 C  s                40     -0.103979  10 C  s         
+    41      0.102844  10 C  s                25     -0.101184   6 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.916934D-01
+              MO Center= -5.8D-01, -1.1D-01, -9.9D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.511627   1 C  s                45     -0.404827  10 C  s         
+     1     -0.167224   1 C  s                 2      0.158116   1 C  s         
+    40      0.131980  10 C  s                41     -0.123870  10 C  s         
+    12     -0.102464   2 C  px               13     -0.101092   2 C  py        
+    23      0.101493   5 H  s                19      0.094244   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.788814D-01
+              MO Center=  5.1D-01, -1.1D-01,  1.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.414426   6 C  s                45     -0.355439  10 C  s         
+     6     -0.208066   1 C  s                26      0.172763   6 C  s         
+    25     -0.164373   6 C  s                12      0.151949   2 C  px        
+    40      0.115828  10 C  s                41     -0.110833  10 C  s         
+    13     -0.098713   2 C  py               34      0.098214   7 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.182809D-01
+              MO Center=  4.3D-01, -2.6D-01,  2.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.470185   2 C  s                30     -0.277675   6 C  s         
+    45     -0.200962  10 C  s                 6     -0.187179   1 C  s         
+    27     -0.178645   6 C  px                3      0.148959   1 C  px        
+    43     -0.144405  10 C  py               11      0.137394   2 C  s         
+    10     -0.133915   2 C  s                36     -0.126360   8 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.525772D-01
+              MO Center=  4.4D-01, -2.9D-01,  2.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.225169   6 C  py                3     -0.163659   1 C  px        
+    34     -0.159929   7 H  s                32      0.141059   6 C  py        
+    12      0.137438   2 C  px               13      0.135546   2 C  py        
+    36      0.131014   8 H  s                35     -0.127680   7 H  s         
+    43     -0.126812  10 C  py               42      0.122022  10 C  px        
+
+ Vector   10  Occ=2.000000D+00  E=-4.448640D-01
+              MO Center=  2.2D-01, -1.5D-01,  1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      0.195840   6 C  px                4      0.184520   1 C  py        
+    42     -0.179938  10 C  px               12     -0.176280   2 C  px        
+    51     -0.150585  12 H  s                23     -0.147613   5 H  s         
+    30      0.142762   6 C  s                43     -0.138252  10 C  py        
+    46     -0.131992  10 C  px                8      0.131143   1 C  py        
+
+ Vector   11  Occ=2.000000D+00  E=-4.365530D-01
+              MO Center= -4.1D-01,  2.9D-01, -3.4D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.235280  10 C  pz               38     -0.169252   9 H  s         
+    48      0.168854  10 C  pz                5      0.158231   1 C  pz        
+    39     -0.150470   9 H  s                 4      0.144945   1 C  py        
+    21      0.130067   4 H  s                49      0.126752  11 H  s         
+    43      0.122125  10 C  py               22      0.118061   4 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.875429D-01
+              MO Center= -8.5D-01, -1.3D-02, -3.1D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.279208   1 C  pz                9      0.223495   1 C  pz        
+    19     -0.193316   3 H  s                44     -0.188051  10 C  pz        
+    20     -0.179170   3 H  s                21      0.150648   4 H  s         
+    48     -0.151075  10 C  pz               43     -0.146737  10 C  py        
+    38      0.145506   9 H  s                49     -0.143125  11 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.704311D-01
+              MO Center= -3.2D-01, -5.7D-01,  2.9D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.210639   1 C  py               23     -0.197169   5 H  s         
+    27     -0.194677   6 C  px               24     -0.184424   5 H  s         
+     8      0.171867   1 C  py                3     -0.170321   1 C  px        
+    36     -0.143585   8 H  s                 5     -0.142369   1 C  pz        
+    37     -0.142944   8 H  s                42      0.141163  10 C  px        
+
+ Vector   14  Occ=2.000000D+00  E=-3.594089D-01
+              MO Center=  2.0D-01,  5.3D-01, -2.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.271458  10 C  px               12     -0.237592   2 C  px        
+    46      0.226355  10 C  px               51      0.187055  12 H  s         
+    52      0.187075  12 H  s                 3      0.186014   1 C  px        
+    27      0.160329   6 C  px               16     -0.148034   2 C  px        
+     7      0.142572   1 C  px               50     -0.138113  11 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.338555D-01
+              MO Center=  3.1D-01, -1.9D-01,  1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.259356   2 C  py               43     -0.219635  10 C  py        
+    17      0.179408   2 C  py               44      0.176595  10 C  pz        
+    35      0.171082   7 H  s                47     -0.167384  10 C  py        
+     3     -0.161479   1 C  px               28     -0.159470   6 C  py        
+     4     -0.157204   1 C  py               34      0.153945   7 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.406287D-01
+              MO Center=  6.0D-01, -3.7D-01,  2.9D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.327485   6 C  pz               29      0.301460   6 C  pz        
+    18      0.282753   2 C  pz               14      0.273875   2 C  pz        
+    32      0.186835   6 C  py               28      0.176090   6 C  py        
+    39      0.135405   9 H  s                13      0.133022   2 C  py        
+    17      0.133193   2 C  py               20      0.128027   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.800486D-02
+              MO Center=  5.1D-01, -3.6D-01,  2.6D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.549302   6 C  pz               18      0.539300   2 C  pz        
+    20      0.346315   3 H  s                14      0.326995   2 C  pz        
+    32     -0.324099   6 C  py               17      0.294270   2 C  py        
+    29     -0.288657   6 C  pz               39      0.287232   9 H  s         
+    22     -0.217274   4 H  s                50     -0.204121  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.180548D-01
+              MO Center= -2.5D-01,  6.5D-02, -1.6D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.240351   1 C  s                45      1.218718  10 C  s         
+    22     -0.669987   4 H  s                39     -0.663917   9 H  s         
+    50     -0.640155  11 H  s                24     -0.636828   5 H  s         
+    30      0.637989   6 C  s                52     -0.635566  12 H  s         
+    20     -0.631208   3 H  s                37     -0.529336   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.551856D-01
+              MO Center= -5.2D-02,  1.4D-01, -1.1D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.856119  12 H  s                24      0.806073   5 H  s         
+    46     -0.789270  10 C  px               39     -0.659603   9 H  s         
+    50     -0.649834  11 H  s                22     -0.593626   4 H  s         
+    37      0.544132   8 H  s                 8      0.496485   1 C  py        
+    20     -0.478696   3 H  s                30     -0.445955   6 C  s         
+
+ Vector   20  Occ=0.000000D+00  E= 1.690172D-01
+              MO Center=  5.5D-01, -5.0D-01,  4.3D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.993125   7 H  s                37     -0.955049   8 H  s         
+    24      0.709763   5 H  s                32      0.676060   6 C  py        
+     8      0.616151   1 C  py               52     -0.500823  12 H  s         
+    46      0.407125  10 C  px               31      0.403555   6 C  px        
+    22     -0.400792   4 H  s                50      0.401559  11 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.833673D-01
+              MO Center= -7.3D-01,  1.0D-01, -3.2D-01, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.782108   1 C  s                45     -1.542003  10 C  s         
+    22     -0.875353   4 H  s                20     -0.831221   3 H  s         
+    39      0.830435   9 H  s                24     -0.729934   5 H  s         
+    52      0.698242  12 H  s                50      0.675993  11 H  s         
+     7     -0.309670   1 C  px               48      0.264556  10 C  pz        
+
+ Vector   22  Occ=0.000000D+00  E= 1.908893D-01
+              MO Center= -9.3D-03, -3.4D-02, -2.4D-01, r^2= 5.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.045199   6 C  s                39      0.891997   9 H  s         
+    50     -0.765064  11 H  s                20      0.703459   3 H  s         
+    37     -0.665698   8 H  s                35     -0.645112   7 H  s         
+    48      0.637709  10 C  pz               22     -0.625254   4 H  s         
+     8      0.515388   1 C  py               47      0.499070  10 C  py        
+
+ Vector   23  Occ=0.000000D+00  E= 1.996672D-01
+              MO Center=  3.5D-01, -1.9D-01,  3.2D-01, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.494278   6 C  s                35     -0.923434   7 H  s         
+    45     -0.855493  10 C  s                37     -0.809397   8 H  s         
+    22      0.678267   4 H  s                52      0.679120  12 H  s         
+     9     -0.627671   1 C  pz               50      0.621009  11 H  s         
+    20     -0.587926   3 H  s                 6     -0.539622   1 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.071553D-01
+              MO Center= -8.8D-01,  2.4D-01, -5.0D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.095594   3 H  s                50      0.982115  11 H  s         
+    39     -0.970476   9 H  s                22     -0.877603   4 H  s         
+     9      0.869532   1 C  pz               48     -0.772422  10 C  pz        
+    47     -0.497692  10 C  py                8      0.338992   1 C  py        
+    45     -0.303392  10 C  s                15      0.258250   2 C  s         
+
+ Vector   25  Occ=0.000000D+00  E= 2.363485D-01
+              MO Center=  2.3D-01, -1.9D-01,  2.4D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.065925   5 H  s                52     -1.018550  12 H  s         
+    35     -0.840860   7 H  s                46      0.825024  10 C  px        
+    37      0.698731   8 H  s                 8      0.663163   1 C  py        
+    45      0.596827  10 C  s                22     -0.587040   4 H  s         
+    50      0.574668  11 H  s                32     -0.492521   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.577671D-01
+              MO Center= -2.4D-01, -2.7D-02, -1.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.904539   2 C  s                45     -1.112204  10 C  s         
+     6     -1.091884   1 C  s                 7     -0.997402   1 C  px        
+    47      0.997672  10 C  py               30     -0.752658   6 C  s         
+    16     -0.599995   2 C  px                8     -0.548201   1 C  py        
+    48     -0.373732  10 C  pz               46      0.371375  10 C  px        
+
+ Vector   27  Occ=0.000000D+00  E= 3.466159D-01
+              MO Center=  2.8D-01, -1.3D-01,  9.6D-02, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.804945   2 C  py               16      1.388839   2 C  px        
+     7      1.296995   1 C  px               45     -1.234344  10 C  s         
+    32     -1.226935   6 C  py                6      1.149133   1 C  s         
+    37      1.153362   8 H  s                47      1.148111  10 C  py        
+    35     -1.095162   7 H  s                18     -0.764344   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.339086D-01
+              MO Center=  1.1D+00, -5.8D-01,  5.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.939294   6 C  s                16     -2.601392   2 C  px        
+    31     -2.451070   6 C  px               15     -2.319557   2 C  s         
+    17      1.286012   2 C  py               18     -1.162132   2 C  pz        
+    32      1.146760   6 C  py               33     -0.984885   6 C  pz        
+     8     -0.857962   1 C  py               46      0.827185  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.508010D-01
+              MO Center= -4.1D-01,  1.0D-01, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.585785  10 C  px                8      0.568792   1 C  py        
+     4     -0.455713   1 C  py               42      0.456732  10 C  px        
+     9     -0.364259   1 C  pz               23      0.365313   5 H  s         
+    47     -0.364886  10 C  py               51      0.357953  12 H  s         
+    15     -0.320088   2 C  s                27     -0.297987   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.898856D-01
+              MO Center= -3.6D-01, -5.7D-01,  1.7D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.067993   1 C  px                3     -0.705876   1 C  px        
+    16      0.631501   2 C  px               32     -0.544325   6 C  py        
+    46     -0.450427  10 C  px               31     -0.418633   6 C  px        
+     6      0.358504   1 C  s                48     -0.339267  10 C  pz        
+    15     -0.327974   2 C  s                27      0.324381   6 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.058621D-01
+              MO Center=  4.1D-01, -1.1D-01,  8.8D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.767533  10 C  py               29     -0.613523   6 C  pz        
+     9      0.571522   1 C  pz               33      0.564407   6 C  pz        
+    43     -0.408041  10 C  py               14     -0.404832   2 C  pz        
+    17      0.348015   2 C  py                5     -0.281302   1 C  pz        
+    49     -0.277670  11 H  s                16     -0.257061   2 C  px        
+
+ Vector   32  Occ=0.000000D+00  E= 7.195876D-01
+              MO Center=  1.9D-01,  2.8D-01, -8.1D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.757004  10 C  py               16      0.732309   2 C  px        
+    48      0.631685  10 C  pz                8      0.600785   1 C  py        
+    15     -0.561853   2 C  s                43      0.539885  10 C  py        
+     7      0.493676   1 C  px               44     -0.483092  10 C  pz        
+    30     -0.461814   6 C  s                18      0.423926   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.671265D-01
+              MO Center= -2.8D-01,  1.5D-01, -1.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.928523  10 C  pz                9     -0.724574   1 C  pz        
+    47      0.614173  10 C  py               44     -0.590668  10 C  pz        
+     8     -0.573614   1 C  py                5      0.451148   1 C  pz        
+    19     -0.341264   3 H  s                38      0.336889   9 H  s         
+    18     -0.323506   2 C  pz               21      0.313139   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.170440D-01
+              MO Center=  5.8D-01, -2.3D-01,  3.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.677526   6 C  pz               17     -0.604449   2 C  py        
+    29     -0.595398   6 C  pz               32      0.545813   6 C  py        
+    16      0.541595   2 C  px               30     -0.529392   6 C  s         
+    28     -0.482352   6 C  py               48     -0.458448  10 C  pz        
+     9     -0.325753   1 C  pz               14      0.325380   2 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.442297D-01
+              MO Center=  4.0D-01, -3.8D-02,  1.5D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.883658   2 C  px               17      0.673871   2 C  py        
+    30     -0.644207   6 C  s                13     -0.629130   2 C  py        
+    47      0.610129  10 C  py                8      0.545256   1 C  py        
+    34      0.467692   7 H  s                 9     -0.442728   1 C  pz        
+    48     -0.424435  10 C  pz                6      0.398486   1 C  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.531266D-01
+              MO Center=  9.0D-01, -4.4D-01,  4.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.654065   1 C  px               36     -0.644930   8 H  s         
+    12     -0.599845   2 C  px               16      0.503287   2 C  px        
+    17      0.496671   2 C  py               31      0.464515   6 C  px        
+    30      0.439285   6 C  s                34     -0.428189   7 H  s         
+    27     -0.393876   6 C  px               46      0.325260  10 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.824948D-01
+              MO Center= -1.3D-01, -3.7D-01,  2.3D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.549337   2 C  pz                9     -1.006336   1 C  pz        
+    16      0.976789   2 C  px               30     -0.949686   6 C  s         
+    45      0.760214  10 C  s                46     -0.719943  10 C  px        
+    14     -0.632069   2 C  pz               17     -0.621774   2 C  py        
+     6      0.554159   1 C  s                 7     -0.536551   1 C  px        
+
+ Vector   38  Occ=0.000000D+00  E= 9.315660D-01
+              MO Center= -1.9D-01, -5.3D-02, -6.7D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.205408   1 C  py               16      1.139792   2 C  px        
+    17     -1.131488   2 C  py               48      1.013766  10 C  pz        
+    30     -0.854020   6 C  s                46     -0.780230  10 C  px        
+     9      0.743204   1 C  pz               22     -0.712939   4 H  s         
+    47      0.704270  10 C  py               50     -0.685866  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.771357D-01
+              MO Center= -6.6D-01,  2.2D-02, -3.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.931150   2 C  px               30     -0.801146   6 C  s         
+    18      0.663719   2 C  pz               20     -0.560611   3 H  s         
+    19      0.543583   3 H  s                 9     -0.529366   1 C  pz        
+    38      0.495094   9 H  s                 8      0.488190   1 C  py        
+    21      0.477284   4 H  s                17     -0.455886   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.939210D-01
+              MO Center=  1.9D-01,  9.7D-02, -7.9D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.446803  10 C  px               17     -1.025898   2 C  py        
+    16     -0.935959   2 C  px               52     -0.910220  12 H  s         
+     6     -0.792097   1 C  s                 9     -0.787758   1 C  pz        
+     8      0.750533   1 C  py               24      0.705915   5 H  s         
+    37     -0.709260   8 H  s                42     -0.690888  10 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.041438D+00
+              MO Center= -6.8D-01, -2.7D-02, -2.8D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.829397   3 H  s                18      0.704791   2 C  pz        
+    19     -0.641482   3 H  s                21      0.536590   4 H  s         
+    39      0.533296   9 H  s                22     -0.523159   4 H  s         
+    50     -0.524574  11 H  s                49      0.491234  11 H  s         
+    37     -0.463656   8 H  s                38     -0.462762   9 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.056580D+00
+              MO Center=  7.0D-01, -4.6D-01,  4.8D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.406467   6 C  py               37     -1.258111   8 H  s         
+    35      1.250452   7 H  s                31      0.922015   6 C  px        
+    46     -0.790282  10 C  px               22      0.738544   4 H  s         
+    28     -0.690040   6 C  py                8     -0.590515   1 C  py        
+    33     -0.565651   6 C  pz               52      0.542156  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.083737D+00
+              MO Center= -5.7D-01,  4.2D-01, -7.5D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.145713   9 H  s                20     -0.902585   3 H  s         
+    50     -0.803410  11 H  s                22      0.751384   4 H  s         
+    38     -0.740798   9 H  s                48      0.521874  10 C  pz        
+    19      0.514899   3 H  s                49      0.505633  11 H  s         
+     9     -0.500217   1 C  pz               21     -0.445295   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.088730D+00
+              MO Center= -4.1D-01, -3.6D-01,  2.1D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.867437   5 H  s                24     -0.666027   5 H  s         
+    51     -0.602261  12 H  s                32     -0.566810   6 C  py        
+    46      0.538892  10 C  px               17     -0.492616   2 C  py        
+    31     -0.475510   6 C  px               21     -0.406189   4 H  s         
+    16     -0.403233   2 C  px                7     -0.390126   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.116724D+00
+              MO Center=  1.3D-01, -1.3D-01,  9.7D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.018307   5 H  s                51     -0.767428  12 H  s         
+    52      0.742443  12 H  s                23     -0.694056   5 H  s         
+    35     -0.620976   7 H  s                30      0.548510   6 C  s         
+     6     -0.519219   1 C  s                37     -0.503573   8 H  s         
+    31      0.463308   6 C  px               16     -0.387550   2 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.147704D+00
+              MO Center= -8.3D-02,  5.2D-01, -3.7D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.044579  10 C  py               52     -0.984379  12 H  s         
+    17      0.722765   2 C  py               16     -0.646612   2 C  px        
+     6     -0.616387   1 C  s                46      0.611906  10 C  px        
+    31     -0.599040   6 C  px               50     -0.599236  11 H  s         
+    24      0.576175   5 H  s                37      0.533283   8 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.165181D+00
+              MO Center=  2.6D-03, -2.8D-01,  2.0D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.622380   2 C  px               30     -1.595721   6 C  s         
+    31      1.392671   6 C  px               17     -1.280720   2 C  py        
+    18      1.145528   2 C  pz               45      0.870187  10 C  s         
+     8      0.781507   1 C  py               35     -0.717781   7 H  s         
+    12     -0.635008   2 C  px               15      0.625422   2 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.428759D+00
+              MO Center=  4.9D-01, -3.3D-01,  2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.328914   6 C  s                26     -1.259096   6 C  s         
+    11     -0.928892   2 C  s                15      0.890882   2 C  s         
+    16     -0.862620   2 C  px               37     -0.633161   8 H  s         
+    35     -0.598572   7 H  s                45      0.562645  10 C  s         
+     2     -0.553180   1 C  s                41     -0.528835  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.519577D+00
+              MO Center=  6.7D-01, -4.5D-01,  3.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.111752   2 C  py               16      2.268807   2 C  px        
+    32     -2.273044   6 C  py               45     -1.633416  10 C  s         
+    31     -1.464403   6 C  px               18     -1.349648   2 C  pz        
+     6      1.320951   1 C  s                33      1.044046   6 C  pz        
+     7      0.832043   1 C  px               35     -0.826357   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.754910D+00
+              MO Center=  4.2D-01, -2.5D-01,  1.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.650854   6 C  s                 6     -2.224999   1 C  s         
+    16     -1.860041   2 C  px               45     -1.749083  10 C  s         
+    15     -1.643662   2 C  s                26     -1.286027   6 C  s         
+     2      0.990896   1 C  s                41      0.966345  10 C  s         
+    31     -0.836396   6 C  px               32      0.740540   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.903366D+00
+              MO Center=  1.5D-01,  2.7D-03,  3.5D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.129267   2 C  s                45     -2.961735  10 C  s         
+    30     -2.410298   6 C  s                 6     -2.227554   1 C  s         
+    11     -1.651158   2 C  s                41      1.050307  10 C  s         
+     2      0.769686   1 C  s                31      0.667665   6 C  px        
+    47      0.575384  10 C  py                7     -0.545034   1 C  px        
+
+ Vector   52  Occ=0.000000D+00  E= 2.045891D+00
+              MO Center= -5.8D-01,  7.6D-02, -1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.289997   1 C  s                45     -3.852536  10 C  s         
+    17      2.207427   2 C  py               16      1.657372   2 C  px        
+     2     -1.556516   1 C  s                41      1.436136  10 C  s         
+    18     -0.872426   2 C  pz                7      0.802354   1 C  px        
+    32     -0.787301   6 C  py               47      0.774310  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16235479 y =  -0.23182681 z =   0.11146448
+
+ moments of inertia (a.u.)
+ ------------------
+         208.077206947181         -23.512143756361         -22.184703966407
+         -23.512143756361         247.338444986379          73.863793964536
+         -22.184703966407          73.863793964536         339.236776536396
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.163293     -2.112401     -2.112401      4.061509
+     1   0 1 0      0.046256      3.527796      3.527796     -7.009337
+     1   0 0 1     -0.106506     -1.461405     -1.461405      2.816304
+
+     2   2 0 0    -19.107359    -71.206881    -71.206881    123.306403
+     2   1 1 0      0.406442     -7.273574     -7.273574     14.953591
+     2   1 0 1      0.060755     -6.756246     -6.756246     13.573246
+     2   0 2 0    -19.466578    -59.897880    -59.897880    100.329182
+     2   0 1 1     -0.544276     23.232494     23.232494    -47.009263
+     2   0 0 2    -20.497609    -30.637297    -30.637297     40.776986
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.255364  -1.546952   0.356654    0.002619   0.002087  -0.003106
+   2 C       0.301356  -0.280234   0.271723   -0.002020   0.000703  -0.001582
+   3 H      -2.909342  -2.079987  -1.547970   -0.003037  -0.001605  -0.000919
+   4 H      -3.688544  -0.268573   1.139977   -0.000189   0.000048  -0.001137
+   5 H      -2.183963  -3.257257   1.507438    0.001290   0.001698  -0.001319
+   6 C       2.417177  -1.302161   1.148921   -0.000520   0.001970  -0.007179
+   7 H       2.386957  -3.063864   2.174382   -0.003270   0.005408  -0.000888
+   8 H       4.212277  -0.341659   0.913744   -0.001501   0.001489  -0.002283
+   9 H      -0.000440   1.453415  -3.129569    0.005102  -0.016704   0.006028
+  10 C       0.378205   2.132778  -1.204374    0.001755   0.002019   0.005568
+  11 H      -1.034482   3.489170  -0.513712    0.001522   0.001966   0.007205
+  12 H       2.230801   3.038836  -1.165532   -0.001753   0.000919  -0.000388
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   2 energy=       -156.368612
+ string: running bead                     3
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     74.4
+   Time prior to 1st pass:     74.4
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3691576683 -2.77D+02  6.87D-04  1.08D-03    74.4
+ d= 0,ls=0.0,diis     2   -156.3692674697 -1.10D-04  3.80D-04  3.62D-04    74.5
+ d= 0,ls=0.0,diis     3   -156.3693019680 -3.45D-05  1.65D-04  9.14D-05    74.5
+ d= 0,ls=0.0,diis     4   -156.3693121847 -1.02D-05  4.82D-05  1.33D-05    74.5
+ d= 0,ls=0.0,diis     5   -156.3693139429 -1.76D-06  3.60D-06  4.29D-08    74.6
+ d= 0,ls=0.0,diis     6   -156.3693139478 -4.89D-09  1.64D-06  6.20D-09    74.6
+
+
+         Total DFT energy =     -156.369313947799
+      One electron energy =     -446.500014254839
+           Coulomb energy =      194.529793426088
+    Exchange-Corr. energy =      -24.615315564863
+ Nuclear repulsion energy =      120.216222445814
+
+ Numeric. integr. density =       31.999997622702
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012563D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.4D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985237   2 C  s                11      0.110276   2 C  s         
+    15     -0.096996   2 C  s                30      0.034001   6 C  s         
+     1     -0.030840   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011365D+01
+              MO Center= -1.2D+00, -8.1D-01,  1.8D-01, r^2= 5.7D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.983869   1 C  s                 2      0.112454   1 C  s         
+     6     -0.095348   1 C  s                40     -0.063606  10 C  s         
+    10      0.028993   2 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.010947D+01
+              MO Center=  2.0D-01,  1.1D+00, -6.3D-01, r^2= 5.7D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.983951  10 C  s                41      0.112385  10 C  s         
+    45     -0.094602  10 C  s                 1      0.062174   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009780D+01
+              MO Center=  1.3D+00, -6.8D-01,  6.1D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985159   6 C  s                26      0.106665   6 C  s         
+    30     -0.082156   6 C  s                15      0.025912   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.090240D-01
+              MO Center=  1.2D-01, -1.0D-01,  4.9D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.332558   2 C  s                45      0.247313  10 C  s         
+     6      0.228304   1 C  s                30      0.193230   6 C  s         
+    11      0.171990   2 C  s                10     -0.163133   2 C  s         
+    26      0.111769   6 C  s                40     -0.103960  10 C  s         
+    41      0.102914  10 C  s                25     -0.101158   6 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.921340D-01
+              MO Center= -5.7D-01, -1.0D-01, -1.0D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.510274   1 C  s                45     -0.405582  10 C  s         
+     1     -0.167007   1 C  s                 2      0.158046   1 C  s         
+    40      0.132296  10 C  s                41     -0.124227  10 C  s         
+    12     -0.102787   2 C  px               13     -0.101815   2 C  py        
+    23      0.101247   5 H  s                19      0.094157   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.792677D-01
+              MO Center=  5.0D-01, -1.1D-01,  1.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.414163   6 C  s                45     -0.355020  10 C  s         
+     6     -0.208953   1 C  s                26      0.172693   6 C  s         
+    25     -0.164304   6 C  s                12      0.152375   2 C  px        
+    40      0.115651  10 C  s                41     -0.110620  10 C  s         
+    13     -0.098122   2 C  py               34      0.098197   7 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.189690D-01
+              MO Center=  4.2D-01, -2.6D-01,  2.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.468954   2 C  s                30     -0.277548   6 C  s         
+    45     -0.200422  10 C  s                 6     -0.187436   1 C  s         
+    27     -0.177658   6 C  px                3      0.150052   1 C  px        
+    43     -0.144503  10 C  py               11      0.137477   2 C  s         
+    10     -0.133752   2 C  s                36     -0.126666   8 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.535587D-01
+              MO Center=  4.4D-01, -2.9D-01,  2.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.228305   6 C  py                3     -0.165383   1 C  px        
+    34     -0.162859   7 H  s                12      0.142580   2 C  px        
+    32      0.142870   6 C  py               13      0.136779   2 C  py        
+    35     -0.129093   7 H  s                42      0.128769  10 C  px        
+    36      0.126626   8 H  s                29     -0.118869   6 C  pz        
+
+ Vector   10  Occ=2.000000D+00  E=-4.453687D-01
+              MO Center=  2.3D-01, -1.4D-01,  1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      0.202467   6 C  px                4      0.186382   1 C  py        
+    42     -0.179032  10 C  px               12     -0.172011   2 C  px        
+    51     -0.150324  12 H  s                23     -0.147397   5 H  s         
+    30      0.143468   6 C  s                43     -0.137791  10 C  py        
+     8      0.132773   1 C  py               46     -0.131324  10 C  px        
+
+ Vector   11  Occ=2.000000D+00  E=-4.355660D-01
+              MO Center= -4.4D-01,  2.8D-01, -3.4D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.231074  10 C  pz                5      0.170052   1 C  pz        
+    48      0.166594  10 C  pz               38     -0.164604   9 H  s         
+    39     -0.147558   9 H  s                 4      0.140209   1 C  py        
+    21      0.130148   4 H  s                49      0.128379  11 H  s         
+    43      0.125938  10 C  py                9      0.124874   1 C  pz        
+
+ Vector   12  Occ=2.000000D+00  E=-3.863362D-01
+              MO Center= -8.3D-01,  3.3D-02, -3.2D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.273825   1 C  pz                9      0.219703   1 C  pz        
+    44     -0.195052  10 C  pz               19     -0.189703   3 H  s         
+    20     -0.176000   3 H  s                48     -0.156866  10 C  pz        
+    21      0.150590   4 H  s                38      0.147529   9 H  s         
+    43     -0.147791  10 C  py               49     -0.147582  11 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.704330D-01
+              MO Center= -3.2D-01, -5.7D-01,  2.8D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.212056   1 C  py               23     -0.198660   5 H  s         
+    27     -0.189551   6 C  px               24     -0.186081   5 H  s         
+     8      0.173044   1 C  py                3     -0.166732   1 C  px        
+     5     -0.144661   1 C  pz               42      0.145379  10 C  px        
+    36     -0.142525   8 H  s                37     -0.141251   8 H  s         
+
+ Vector   14  Occ=2.000000D+00  E=-3.606894D-01
+              MO Center=  1.9D-01,  4.9D-01, -2.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.267382  10 C  px               12     -0.242082   2 C  px        
+    46      0.223311  10 C  px                3      0.192225   1 C  px        
+    51      0.185304  12 H  s                52      0.184322  12 H  s         
+    27      0.165807   6 C  px               16     -0.151963   2 C  px        
+     7      0.146635   1 C  px               50     -0.131891  11 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.348909D-01
+              MO Center=  3.2D-01, -2.0D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.258902   2 C  py               43     -0.222587  10 C  py        
+    17      0.178007   2 C  py               35      0.173440   7 H  s         
+    44      0.173591  10 C  pz               47     -0.169102  10 C  py        
+    28     -0.163210   6 C  py                3     -0.158008   1 C  px        
+     4     -0.156304   1 C  py               34      0.156164   7 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.407390D-01
+              MO Center=  5.9D-01, -3.6D-01,  2.9D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.326646   6 C  pz               29      0.300755   6 C  pz        
+    18      0.279992   2 C  pz               14      0.271990   2 C  pz        
+    32      0.187342   6 C  py               28      0.176276   6 C  py        
+    39      0.136866   9 H  s                13      0.135176   2 C  py        
+    17      0.135443   2 C  py               20      0.128310   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.812545D-02
+              MO Center=  5.0D-01, -3.6D-01,  2.6D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.548960   6 C  pz               18      0.536833   2 C  pz        
+    20      0.342504   3 H  s                14      0.325571   2 C  pz        
+    32     -0.325108   6 C  py               17      0.295765   2 C  py        
+    29     -0.288937   6 C  pz               39      0.284999   9 H  s         
+    22     -0.226888   4 H  s                50     -0.212133  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.184903D-01
+              MO Center= -2.5D-01,  4.6D-02, -1.5D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.248651   1 C  s                45      1.213644  10 C  s         
+    22     -0.669579   4 H  s                39     -0.656593   9 H  s         
+    24     -0.650546   5 H  s                30      0.643294   6 C  s         
+    52     -0.641753  12 H  s                20     -0.631447   3 H  s         
+    50     -0.633029  11 H  s                37     -0.531445   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.559112D-01
+              MO Center= -1.1D-01,  9.1D-02, -9.7D-02, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.847537  12 H  s                24      0.808022   5 H  s         
+    46     -0.783006  10 C  px               39     -0.652614   9 H  s         
+    22     -0.629987   4 H  s                50     -0.626684  11 H  s         
+    20     -0.522606   3 H  s                37      0.522212   8 H  s         
+     8      0.512998   1 C  py               30     -0.441037   6 C  s         
+
+ Vector   20  Occ=0.000000D+00  E= 1.693815D-01
+              MO Center=  5.9D-01, -4.6D-01,  4.0D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -0.990970   8 H  s                35      0.961879   7 H  s         
+    24      0.698430   5 H  s                32      0.671297   6 C  py        
+     8      0.607971   1 C  py               52     -0.518656  12 H  s         
+    31      0.423681   6 C  px               46      0.424638  10 C  px        
+    50      0.401212  11 H  s                22     -0.388108   4 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.838127D-01
+              MO Center= -7.1D-01,  1.1D-01, -3.4D-01, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.773320   1 C  s                45     -1.564497  10 C  s         
+    39      0.868792   9 H  s                22     -0.853926   4 H  s         
+    20     -0.809700   3 H  s                24     -0.749015   5 H  s         
+    52      0.696588  12 H  s                50      0.673083  11 H  s         
+     7     -0.295649   1 C  px               48      0.290629  10 C  pz        
+
+ Vector   22  Occ=0.000000D+00  E= 1.919661D-01
+              MO Center=  1.8D-02, -3.5D-02, -2.2D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.075179   6 C  s                39      0.878624   9 H  s         
+    50     -0.789561  11 H  s                20      0.688315   3 H  s         
+    35     -0.683787   7 H  s                37     -0.652262   8 H  s         
+    48      0.648558  10 C  pz               22     -0.579207   4 H  s         
+     6     -0.509571   1 C  s                 8      0.492666   1 C  py        
+
+ Vector   23  Occ=0.000000D+00  E= 1.997052D-01
+              MO Center=  3.4D-01, -1.6D-01,  3.1D-01, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.478932   6 C  s                35     -0.925180   7 H  s         
+    45     -0.852871  10 C  s                37     -0.792645   8 H  s         
+    52      0.676075  12 H  s                22      0.669619   4 H  s         
+    50      0.653797  11 H  s                 9     -0.617634   1 C  pz        
+    20     -0.576729   3 H  s                 6     -0.538054   1 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.063309D-01
+              MO Center= -9.3D-01,  2.1D-01, -4.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.103252   3 H  s                50      0.973028  11 H  s         
+    22     -0.925479   4 H  s                39     -0.924378   9 H  s         
+     9      0.880333   1 C  pz               48     -0.744334  10 C  pz        
+    47     -0.478914  10 C  py                8      0.372333   1 C  py        
+    45     -0.301211  10 C  s                 7     -0.251309   1 C  px        
+
+ Vector   25  Occ=0.000000D+00  E= 2.374020D-01
+              MO Center=  2.6D-01, -1.8D-01,  2.2D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.053425   5 H  s                52     -1.040246  12 H  s         
+    35     -0.842216   7 H  s                46      0.840816  10 C  px        
+    37      0.722107   8 H  s                 8      0.643066   1 C  py        
+    45      0.575864  10 C  s                50      0.571216  11 H  s         
+    22     -0.562820   4 H  s                32     -0.506347   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.594374D-01
+              MO Center= -2.3D-01, -1.3D-02, -1.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.943419   2 C  s                45     -1.143535  10 C  s         
+     6     -1.078764   1 C  s                47      1.007342  10 C  py        
+     7     -0.991550   1 C  px               30     -0.768055   6 C  s         
+    16     -0.590722   2 C  px                8     -0.561873   1 C  py        
+    48     -0.393317  10 C  pz               46      0.367179  10 C  px        
+
+ Vector   27  Occ=0.000000D+00  E= 3.484100D-01
+              MO Center=  2.6D-01, -1.3D-01,  9.3D-02, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.827356   2 C  py               16      1.412698   2 C  px        
+     7      1.326308   1 C  px               45     -1.240512  10 C  s         
+    32     -1.227584   6 C  py                6      1.171437   1 C  s         
+    47      1.156912  10 C  py               37      1.148391   8 H  s         
+    35     -1.091564   7 H  s                18     -0.770522   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.349539D-01
+              MO Center=  1.1D+00, -5.8D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.948575   6 C  s                16     -2.612525   2 C  px        
+    31     -2.460780   6 C  px               15     -2.309340   2 C  s         
+    17      1.282694   2 C  py               18     -1.187137   2 C  pz        
+    32      1.129324   6 C  py               33     -1.006186   6 C  pz        
+     8     -0.863484   1 C  py               46      0.840415  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.511728D-01
+              MO Center= -4.0D-01,  9.5D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.585254  10 C  px                8      0.563359   1 C  py        
+     4     -0.455258   1 C  py               42      0.450440  10 C  px        
+    23      0.367680   5 H  s                47     -0.367750  10 C  py        
+     9     -0.360405   1 C  pz               51      0.359829  12 H  s         
+    15     -0.322283   2 C  s                27     -0.298494   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.904339D-01
+              MO Center= -3.4D-01, -5.5D-01,  1.7D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.062079   1 C  px                3     -0.703673   1 C  px        
+    16      0.604303   2 C  px               32     -0.539874   6 C  py        
+    46     -0.458725  10 C  px               31     -0.427067   6 C  px        
+     6      0.346267   1 C  s                15     -0.334930   2 C  s         
+    48     -0.335301  10 C  pz               27      0.318621   6 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.048718D-01
+              MO Center=  4.1D-01, -1.6D-01,  1.2D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.693389  10 C  py               29     -0.611168   6 C  pz        
+     9      0.564233   1 C  pz               33      0.561260   6 C  pz        
+    14     -0.422886   2 C  pz               43     -0.365323  10 C  py        
+    17      0.296135   2 C  py                5     -0.281616   1 C  pz        
+    49     -0.273381  11 H  s                19      0.256404   3 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.207260D-01
+              MO Center=  2.1D-01,  3.4D-01, -1.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.809350  10 C  py               16      0.757445   2 C  px        
+    48      0.613485  10 C  pz                8      0.585608   1 C  py        
+    43      0.571570  10 C  py               15     -0.556342   2 C  s         
+     7      0.504702   1 C  px               30     -0.485652   6 C  s         
+    44     -0.476009  10 C  pz               18      0.431596   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.665759D-01
+              MO Center= -3.0D-01,  1.5D-01, -1.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.923904  10 C  pz                9     -0.740493   1 C  pz        
+    47      0.594618  10 C  py               44     -0.586432  10 C  pz        
+     8     -0.565264   1 C  py                5      0.457662   1 C  pz        
+    19     -0.342913   3 H  s                38      0.330261   9 H  s         
+    21      0.317915   4 H  s                 4      0.309967   1 C  py        
+
+ Vector   34  Occ=0.000000D+00  E= 8.179032D-01
+              MO Center=  6.1D-01, -2.4D-01,  3.2D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.711945   6 C  pz               29     -0.619346   6 C  pz        
+    17     -0.587927   2 C  py               32      0.538521   6 C  py        
+    16      0.475196   2 C  px               28     -0.471810   6 C  py        
+    30     -0.461111   6 C  s                48     -0.429705  10 C  pz        
+    14      0.341206   2 C  pz                9     -0.286258   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.463569D-01
+              MO Center=  4.5D-01, -8.9D-02,  1.7D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.894742   2 C  px               30     -0.708013   6 C  s         
+    17      0.605268   2 C  py               13     -0.598917   2 C  py        
+    47      0.599491  10 C  py                8      0.580249   1 C  py        
+    34      0.492978   7 H  s                 9     -0.439063   1 C  pz        
+    48     -0.433445  10 C  pz                6      0.395114   1 C  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.532290D-01
+              MO Center=  8.3D-01, -4.0D-01,  4.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.691203   1 C  px               36     -0.633622   8 H  s         
+    12     -0.603421   2 C  px               17      0.567640   2 C  py        
+    16      0.529643   2 C  px               31      0.437355   6 C  px        
+    30      0.433449   6 C  s                34     -0.401661   7 H  s         
+    27     -0.379675   6 C  px               46      0.324643  10 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.857495D-01
+              MO Center= -1.4D-01, -3.4D-01,  2.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.545844   2 C  pz               16      1.103353   2 C  px        
+    30     -1.050710   6 C  s                 9     -1.018516   1 C  pz        
+    45      0.800768  10 C  s                46     -0.793913  10 C  px        
+    17     -0.690820   2 C  py               14     -0.606069   2 C  pz        
+     6      0.587860   1 C  s                 7     -0.561720   1 C  px        
+
+ Vector   38  Occ=0.000000D+00  E= 9.305338D-01
+              MO Center= -2.0D-01, -7.8D-02, -5.6D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.196501   1 C  py               17     -1.138046   2 C  py        
+    16      1.081397   2 C  px               48      1.022817  10 C  pz        
+     9      0.793169   1 C  pz               30     -0.794235   6 C  s         
+    46     -0.734754  10 C  px               22     -0.710806   4 H  s         
+    47      0.691031  10 C  py               50     -0.662406  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.777884D-01
+              MO Center= -6.4D-01,  6.4D-02, -3.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.974281   2 C  px               30     -0.786501   6 C  s         
+    18      0.597104   2 C  pz               19      0.543137   3 H  s         
+    20     -0.519190   3 H  s                46     -0.514895  10 C  px        
+    38      0.510249   9 H  s                21      0.483565   4 H  s         
+    49      0.450649  11 H  s                 9     -0.446452   1 C  pz        
+
+ Vector   40  Occ=0.000000D+00  E= 9.951329D-01
+              MO Center=  1.6D-01,  5.3D-02, -6.1D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.439425  10 C  px               17     -1.044470   2 C  py        
+    16     -0.904281   2 C  px               52     -0.900015  12 H  s         
+     9     -0.803202   1 C  pz                6     -0.786611   1 C  s         
+     8      0.770753   1 C  py               24      0.728934   5 H  s         
+    37     -0.723717   8 H  s                45      0.688644  10 C  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.041177D+00
+              MO Center= -7.3D-01,  3.3D-03, -3.0D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.819509   3 H  s                18      0.705180   2 C  pz        
+    19     -0.642126   3 H  s                22     -0.564166   4 H  s         
+    21      0.552022   4 H  s                39      0.554118   9 H  s         
+    50     -0.536109  11 H  s                49      0.499200  11 H  s         
+    38     -0.473786   9 H  s                 5     -0.433623   1 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.056594D+00
+              MO Center=  7.8D-01, -4.8D-01,  5.0D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.437498   6 C  py               37     -1.287188   8 H  s         
+    35      1.279447   7 H  s                31      0.953358   6 C  px        
+    46     -0.784821  10 C  px               28     -0.701562   6 C  py        
+    22      0.691118   4 H  s                33     -0.589346   6 C  pz        
+     8     -0.577064   1 C  py               52      0.529883  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.082284D+00
+              MO Center= -6.9D-01,  4.4D-01, -7.0D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.127951   9 H  s                20     -0.908029   3 H  s         
+    50     -0.861859  11 H  s                22      0.805754   4 H  s         
+    38     -0.716333   9 H  s                49      0.554881  11 H  s         
+    48      0.550322  10 C  pz                9     -0.539617   1 C  pz        
+    19      0.507219   3 H  s                21     -0.493470   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.090100D+00
+              MO Center= -3.9D-01, -4.9D-01,  2.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.906275   5 H  s                24     -0.713742   5 H  s         
+    51     -0.600180  12 H  s                17     -0.567971   2 C  py        
+    32     -0.548841   6 C  py               46      0.532357  10 C  px        
+    31     -0.456712   6 C  px                7     -0.433729   1 C  px        
+    16     -0.366117   2 C  px               45      0.363112  10 C  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.117124D+00
+              MO Center=  2.8D-01,  7.3D-03,  3.6D-02, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.958670   5 H  s                51     -0.822378  12 H  s         
+    52      0.824717  12 H  s                23     -0.647049   5 H  s         
+    35     -0.630372   7 H  s                37     -0.530680   8 H  s         
+    30      0.508344   6 C  s                 6     -0.496912   1 C  s         
+    31      0.482418   6 C  px               32     -0.412816   6 C  py        
+
+ Vector   46  Occ=0.000000D+00  E= 1.149619D+00
+              MO Center= -2.6D-01,  5.1D-01, -4.0D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.998255  10 C  py               52     -0.967674  12 H  s         
+    46      0.648597  10 C  px               24      0.634829   5 H  s         
+     6     -0.623996   1 C  s                 8      0.596266   1 C  py        
+    17      0.596576   2 C  py               50     -0.587906  11 H  s         
+    49      0.534760  11 H  s                38      0.530780   9 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.166465D+00
+              MO Center=  8.4D-02, -2.9D-01,  2.3D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.688461   2 C  px               30     -1.639046   6 C  s         
+    31      1.450089   6 C  px               17     -1.335963   2 C  py        
+    18      1.214071   2 C  pz               45      0.840334  10 C  s         
+     8      0.737096   1 C  py               35     -0.740367   7 H  s         
+    37     -0.665504   8 H  s                12     -0.648964   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.427301D+00
+              MO Center=  4.9D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.312381   6 C  s                26     -1.252804   6 C  s         
+    11     -0.931161   2 C  s                15      0.905678   2 C  s         
+    16     -0.862807   2 C  px               37     -0.634082   8 H  s         
+    35     -0.597285   7 H  s                45      0.581064  10 C  s         
+     2     -0.553742   1 C  s                41     -0.535508  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.523452D+00
+              MO Center=  6.7D-01, -4.4D-01,  3.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.133277   2 C  py               16      2.299239   2 C  px        
+    32     -2.274761   6 C  py               45     -1.642960  10 C  s         
+    31     -1.481042   6 C  px               18     -1.358500   2 C  pz        
+     6      1.331963   1 C  s                33      1.042103   6 C  pz        
+     7      0.848978   1 C  px               35     -0.825192   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.755275D+00
+              MO Center=  4.3D-01, -2.5D-01,  1.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.711156   6 C  s                 6     -2.217052   1 C  s         
+    16     -1.894952   2 C  px               45     -1.740796  10 C  s         
+    15     -1.688994   2 C  s                26     -1.295581   6 C  s         
+     2      0.981852   1 C  s                41      0.959015  10 C  s         
+    31     -0.858022   6 C  px               32      0.728400   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.905466D+00
+              MO Center=  1.3D-01, -1.3D-02,  3.3D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.133300   2 C  s                45     -2.943210  10 C  s         
+    30     -2.383985   6 C  s                 6     -2.309492   1 C  s         
+    11     -1.646804   2 C  s                41      1.044947  10 C  s         
+     2      0.792595   1 C  s                31      0.677936   6 C  px        
+    47      0.566983  10 C  py                7     -0.560755   1 C  px        
+
+ Vector   52  Occ=0.000000D+00  E= 2.046638D+00
+              MO Center= -5.7D-01,  8.6D-02, -1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.284438   1 C  s                45     -3.916322  10 C  s         
+    17      2.244063   2 C  py               16      1.660866   2 C  px        
+     2     -1.547701   1 C  s                41      1.443629  10 C  s         
+    18     -0.903316   2 C  pz               32     -0.804446   6 C  py        
+     7      0.797512   1 C  px               47      0.784108  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16246270 y =  -0.23100575 z =   0.10944728
+
+ moments of inertia (a.u.)
+ ------------------
+         207.674064844716         -23.847631105412         -22.430400302605
+         -23.847631105412         247.042460915782          73.865198038388
+         -22.430400302605          73.865198038388         338.105630898381
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.167434     -2.101566     -2.101566      4.035698
+     1   0 1 0      0.047552      3.510603      3.510603     -6.973655
+     1   0 0 1     -0.104530     -1.432729     -1.432729      2.760929
+
+     2   2 0 0    -19.070118    -71.052958    -71.052958    123.035797
+     2   1 1 0      0.423458     -7.368811     -7.368811     15.161079
+     2   1 0 1      0.077645     -6.832362     -6.832362     13.742370
+     2   0 2 0    -19.473737    -59.717708    -59.717708     99.961679
+     2   0 1 1     -0.569871     23.247484     23.247484    -47.064839
+     2   0 0 2    -20.493497    -30.709518    -30.709518     40.925538
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.249474  -1.546568   0.354228    0.005214   0.003265  -0.003537
+   2 C       0.300956  -0.284279   0.259791   -0.002983   0.000028  -0.001235
+   3 H      -2.927846  -2.071028  -1.543132   -0.003408  -0.001707  -0.000261
+   4 H      -3.679871  -0.275474   1.156328   -0.000490  -0.000286  -0.001100
+   5 H      -2.182246  -3.264579   1.494768    0.000672   0.001544  -0.001378
+   6 C       2.413983  -1.292056   1.154526   -0.000812   0.003684  -0.007151
+   7 H       2.375622  -3.053554   2.177772   -0.003650   0.005709  -0.001508
+   8 H       4.210358  -0.336427   0.924318   -0.001784   0.001042  -0.002159
+   9 H      -0.053971   1.494431  -3.136277    0.003339  -0.014872   0.004822
+  10 C       0.381295   2.128025  -1.205243    0.004778   0.001243   0.008795
+  11 H      -1.022875   3.480638  -0.502852    0.001724   0.000115   0.005166
+  12 H       2.235967   3.021605  -1.189809   -0.002600   0.000234  -0.000453
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   3 energy=       -156.369314
+ string: running bead                     4
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     74.9
+   Time prior to 1st pass:     74.9
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3696646168 -2.77D+02  8.13D-04  1.53D-03    74.9
+ d= 0,ls=0.0,diis     2   -156.3698052552 -1.41D-04  4.68D-04  5.90D-04    75.0
+ d= 0,ls=0.0,diis     3   -156.3698650851 -5.98D-05  1.95D-04  1.21D-04    75.0
+ d= 0,ls=0.0,diis     4   -156.3698781457 -1.31D-05  6.03D-05  2.14D-05    75.0
+ d= 0,ls=0.0,diis     5   -156.3698809541 -2.81D-06  3.99D-06  5.06D-08    75.1
+ d= 0,ls=0.0,diis     6   -156.3698809599 -5.73D-09  1.84D-06  7.73D-09    75.1
+
+
+         Total DFT energy =     -156.369880959858
+      One electron energy =     -446.629150849403
+           Coulomb energy =      194.594899253135
+    Exchange-Corr. energy =      -24.618123602912
+ Nuclear repulsion energy =      120.282494239322
+
+ Numeric. integr. density =       31.999993706779
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012541D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985213   2 C  s                11      0.110268   2 C  s         
+    15     -0.097131   2 C  s                30      0.034084   6 C  s         
+     1     -0.031241   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011349D+01
+              MO Center= -1.2D+00, -8.1D-01,  1.8D-01, r^2= 5.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.984017   1 C  s                 2      0.112457   1 C  s         
+     6     -0.095375   1 C  s                40     -0.060969  10 C  s         
+    10      0.029443   2 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.010915D+01
+              MO Center=  2.0D-01,  1.1D+00, -6.4D-01, r^2= 5.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.984106  10 C  s                41      0.112425  10 C  s         
+    45     -0.094841  10 C  s                 1      0.059518   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009772D+01
+              MO Center=  1.3D+00, -6.8D-01,  6.1D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985152   6 C  s                26      0.106673   6 C  s         
+    30     -0.082252   6 C  s                15      0.025945   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.093608D-01
+              MO Center=  1.2D-01, -1.0D-01,  4.9D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.332487   2 C  s                45      0.246669  10 C  s         
+     6      0.229007   1 C  s                30      0.192957   6 C  s         
+    11      0.172360   2 C  s                10     -0.163298   2 C  s         
+    26      0.111814   6 C  s                40     -0.103811  10 C  s         
+    41      0.102837  10 C  s                25     -0.101203   6 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.923845D-01
+              MO Center= -5.7D-01, -9.4D-02, -1.1D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.507787   1 C  s                45     -0.408457  10 C  s         
+     1     -0.166348   1 C  s                 2      0.157506   1 C  s         
+    40      0.133295  10 C  s                41     -0.125240  10 C  s         
+    13     -0.102907   2 C  py               12     -0.101989   2 C  px        
+    23      0.100824   5 H  s                19      0.093783   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.795087D-01
+              MO Center=  5.0D-01, -1.1D-01,  1.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.414239   6 C  s                45     -0.352316  10 C  s         
+     6     -0.212985   1 C  s                26      0.172741   6 C  s         
+    25     -0.164331   6 C  s                12      0.153163   2 C  px        
+    40      0.114756  10 C  s                41     -0.109759  10 C  s         
+    34      0.098131   7 H  s                13     -0.097001   2 C  py        
+
+ Vector    8  Occ=2.000000D+00  E=-5.195092D-01
+              MO Center=  4.1D-01, -2.6D-01,  2.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.467854   2 C  s                30     -0.277549   6 C  s         
+    45     -0.199849  10 C  s                 6     -0.187491   1 C  s         
+    27     -0.177000   6 C  px                3      0.150494   1 C  px        
+    43     -0.144514  10 C  py               11      0.137567   2 C  s         
+    10     -0.133645   2 C  s                36     -0.126946   8 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.541817D-01
+              MO Center=  4.4D-01, -2.9D-01,  2.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.229139   6 C  py                3     -0.166682   1 C  px        
+    34     -0.163730   7 H  s                12      0.144823   2 C  px        
+    32      0.143358   6 C  py               13      0.138259   2 C  py        
+    42      0.132571  10 C  px               35     -0.129277   7 H  s         
+    36      0.124097   8 H  s                29     -0.118555   6 C  pz        
+
+ Vector   10  Occ=2.000000D+00  E=-4.456863D-01
+              MO Center=  2.4D-01, -1.4D-01,  1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      0.205844   6 C  px                4      0.187205   1 C  py        
+    42     -0.178903  10 C  px               12     -0.170322   2 C  px        
+    51     -0.150103  12 H  s                23     -0.146883   5 H  s         
+    30      0.143310   6 C  s                43     -0.136748  10 C  py        
+     8      0.133536   1 C  py               46     -0.131216  10 C  px        
+
+ Vector   11  Occ=2.000000D+00  E=-4.347387D-01
+              MO Center= -4.6D-01,  2.6D-01, -3.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.227888  10 C  pz                5      0.178557   1 C  pz        
+    48      0.164876  10 C  pz               38     -0.160192   9 H  s         
+    39     -0.144524   9 H  s                 4      0.137212   1 C  py        
+     9      0.131347   1 C  pz               21      0.130817   4 H  s         
+    49      0.129646  11 H  s                14      0.127256   2 C  pz        
+
+ Vector   12  Occ=2.000000D+00  E=-3.854559D-01
+              MO Center= -8.1D-01,  7.2D-02, -3.3D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.269077   1 C  pz                9      0.216248   1 C  pz        
+    44     -0.201181  10 C  pz               19     -0.186300   3 H  s         
+    20     -0.172868   3 H  s                48     -0.161964  10 C  pz        
+    21      0.151269   4 H  s                49     -0.151300  11 H  s         
+    38      0.148775   9 H  s                43     -0.147913  10 C  py        
+
+ Vector   13  Occ=2.000000D+00  E=-3.703167D-01
+              MO Center= -3.2D-01, -5.7D-01,  2.7D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.213556   1 C  py               23     -0.200117   5 H  s         
+    24     -0.187816   5 H  s                27     -0.183824   6 C  px        
+     8      0.174161   1 C  py                3     -0.161877   1 C  px        
+    42      0.150698  10 C  px                5     -0.146842   1 C  pz        
+    36     -0.140877   8 H  s                37     -0.139024   8 H  s         
+
+ Vector   14  Occ=2.000000D+00  E=-3.615808D-01
+              MO Center=  1.9D-01,  4.6D-01, -2.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42     -0.263177  10 C  px               12      0.245222   2 C  px        
+    46     -0.220221  10 C  px                3     -0.197162   1 C  px        
+    51     -0.182619  12 H  s                52     -0.180862  12 H  s         
+    27     -0.170728   6 C  px               16      0.154723   2 C  px        
+     7     -0.150013   1 C  px               50      0.126719  11 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.356644D-01
+              MO Center=  3.3D-01, -2.0D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.257703   2 C  py               43     -0.225049  10 C  py        
+    17      0.176456   2 C  py               35      0.174755   7 H  s         
+    47     -0.170721  10 C  py               44      0.169527  10 C  pz        
+    28     -0.165500   6 C  py                3     -0.157069   1 C  px        
+    34      0.157544   7 H  s                 4     -0.155423   1 C  py        
+
+ Vector   16  Occ=2.000000D+00  E=-2.408472D-01
+              MO Center=  5.9D-01, -3.6D-01,  2.9D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.325602   6 C  pz               29      0.299868   6 C  pz        
+    18      0.277471   2 C  pz               14      0.270529   2 C  pz        
+    32      0.188091   6 C  py               28      0.176655   6 C  py        
+    13      0.137057   2 C  py               17      0.137638   2 C  py        
+    39      0.137440   9 H  s                20      0.128360   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.820627D-02
+              MO Center=  5.0D-01, -3.5D-01,  2.6D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.548331   6 C  pz               18      0.535370   2 C  pz        
+    20      0.335978   3 H  s                32     -0.326137   6 C  py        
+    14      0.324462   2 C  pz               17      0.296868   2 C  py        
+    29     -0.289168   6 C  pz               39      0.281097   9 H  s         
+    22     -0.236231   4 H  s                50     -0.221153  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.188152D-01
+              MO Center= -2.5D-01,  3.4D-02, -1.4D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.253118   1 C  s                45      1.212561  10 C  s         
+    22     -0.666659   4 H  s                24     -0.660588   5 H  s         
+    39     -0.652645   9 H  s                30      0.646496   6 C  s         
+    52     -0.646634  12 H  s                20     -0.632464   3 H  s         
+    50     -0.628681  11 H  s                37     -0.531160   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.563545D-01
+              MO Center= -1.5D-01,  5.2D-02, -9.0D-02, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.839546  12 H  s                24      0.812033   5 H  s         
+    46     -0.779045  10 C  px               22     -0.650921   4 H  s         
+    39     -0.646316   9 H  s                50     -0.611021  11 H  s         
+    20     -0.556367   3 H  s                 8      0.526163   1 C  py        
+    37      0.500742   8 H  s                35      0.441210   7 H  s         
+
+ Vector   20  Occ=0.000000D+00  E= 1.695288D-01
+              MO Center=  6.2D-01, -4.2D-01,  3.8D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -1.015233   8 H  s                35      0.937697   7 H  s         
+    24      0.682123   5 H  s                32      0.665453   6 C  py        
+     8      0.597844   1 C  py               52     -0.532555  12 H  s         
+    31      0.439335   6 C  px               46      0.439474  10 C  px        
+    45     -0.410070  10 C  s                50      0.401287  11 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.840400D-01
+              MO Center= -7.0D-01,  1.1D-01, -3.4D-01, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.764937   1 C  s                45     -1.577406  10 C  s         
+    39      0.881404   9 H  s                22     -0.835654   4 H  s         
+    20     -0.795826   3 H  s                24     -0.766430   5 H  s         
+    52      0.699742  12 H  s                50      0.678095  11 H  s         
+    48      0.298332  10 C  pz                7     -0.287789   1 C  px        
+
+ Vector   22  Occ=0.000000D+00  E= 1.929911D-01
+              MO Center=  4.5D-02, -2.9D-02, -2.1D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.102319   6 C  s                39      0.875521   9 H  s         
+    50     -0.802787  11 H  s                35     -0.712346   7 H  s         
+    20      0.668460   3 H  s                48      0.661325  10 C  pz        
+    37     -0.644703   8 H  s                22     -0.547418   4 H  s         
+     6     -0.536201   1 C  s                47      0.489335  10 C  py        
+
+ Vector   23  Occ=0.000000D+00  E= 1.995017D-01
+              MO Center=  3.4D-01, -1.2D-01,  2.9D-01, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.466036   6 C  s                35     -0.923281   7 H  s         
+    45     -0.846377  10 C  s                37     -0.784572   8 H  s         
+    50      0.689561  11 H  s                52      0.671224  12 H  s         
+    22      0.654451   4 H  s                 9     -0.600296   1 C  pz        
+    20     -0.552795   3 H  s                 6     -0.541260   1 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.056504D-01
+              MO Center= -9.8D-01,  1.7D-01, -4.3D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.117617   3 H  s                22     -0.969353   4 H  s         
+    50      0.951051  11 H  s                 9      0.896250   1 C  pz        
+    39     -0.887054   9 H  s                48     -0.719101  10 C  pz        
+    47     -0.455995  10 C  py                8      0.402537   1 C  py        
+    45     -0.279272  10 C  s                 7     -0.249744   1 C  px        
+
+ Vector   25  Occ=0.000000D+00  E= 2.380478D-01
+              MO Center=  2.9D-01, -1.7D-01,  2.1D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.054037  12 H  s                24      1.046160   5 H  s         
+    46      0.851735  10 C  px               35     -0.841451   7 H  s         
+    37      0.738739   8 H  s                 8      0.627563   1 C  py        
+    50      0.564519  11 H  s                45      0.554705  10 C  s         
+    22     -0.542469   4 H  s                32     -0.515666   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.603261D-01
+              MO Center= -2.2D-01, -6.2D-04, -1.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.968361   2 C  s                45     -1.165484  10 C  s         
+     6     -1.068261   1 C  s                47      1.013743  10 C  py        
+     7     -0.983655   1 C  px               30     -0.776863   6 C  s         
+    16     -0.584288   2 C  px                8     -0.573759   1 C  py        
+    48     -0.409316  10 C  pz               46      0.359424  10 C  px        
+
+ Vector   27  Occ=0.000000D+00  E= 3.496278D-01
+              MO Center=  2.5D-01, -1.3D-01,  9.2D-02, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.845163   2 C  py               16      1.425039   2 C  px        
+     7      1.347629   1 C  px               45     -1.244554  10 C  s         
+    32     -1.225322   6 C  py                6      1.187528   1 C  s         
+    47      1.163453  10 C  py               37      1.142734   8 H  s         
+    35     -1.090314   7 H  s                18     -0.776001   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.359419D-01
+              MO Center=  1.1D+00, -5.8D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.952670   6 C  s                16     -2.617801   2 C  px        
+    31     -2.465748   6 C  px               15     -2.304415   2 C  s         
+    17      1.279341   2 C  py               18     -1.207899   2 C  pz        
+    32      1.116733   6 C  py               33     -1.030293   6 C  pz        
+     8     -0.866312   1 C  py               46      0.849261  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.513464D-01
+              MO Center= -4.0D-01,  9.2D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.586710  10 C  px                8      0.561425   1 C  py        
+     4     -0.455809   1 C  py               42      0.447131  10 C  px        
+    23      0.369041   5 H  s                47     -0.367480  10 C  py        
+    51      0.361260  12 H  s                 9     -0.357082   1 C  pz        
+    15     -0.324259   2 C  s                27     -0.297145   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.909703D-01
+              MO Center= -3.2D-01, -5.3D-01,  1.7D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.054084   1 C  px                3     -0.698875   1 C  px        
+    16      0.575197   2 C  px               32     -0.538060   6 C  py        
+    46     -0.462402  10 C  px               31     -0.435571   6 C  px        
+     6      0.333465   1 C  s                15     -0.331667   2 C  s         
+    48     -0.333058  10 C  pz               27      0.312590   6 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.040820D-01
+              MO Center=  4.0D-01, -1.9D-01,  1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.634629  10 C  py               29     -0.605848   6 C  pz        
+     9      0.557356   1 C  pz               33      0.554590   6 C  pz        
+    14     -0.433538   2 C  pz               43     -0.333006  10 C  py        
+    48      0.296085  10 C  pz                5     -0.281387   1 C  pz        
+    49     -0.268041  11 H  s                13     -0.255314   2 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.212684D-01
+              MO Center=  2.1D-01,  3.5D-01, -1.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.839262  10 C  py               16      0.776805   2 C  px        
+    48      0.596498  10 C  pz               43      0.589767  10 C  py        
+     8      0.575001   1 C  py               15     -0.553298   2 C  s         
+     7      0.520353   1 C  px               30     -0.501215   6 C  s         
+    44     -0.465467  10 C  pz               18      0.434898   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.664578D-01
+              MO Center= -3.1D-01,  1.4D-01, -1.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.920524  10 C  pz                9     -0.757006   1 C  pz        
+    44     -0.581089  10 C  pz               47      0.579624  10 C  py        
+     8     -0.557193   1 C  py                5      0.464268   1 C  pz        
+    19     -0.343163   3 H  s                38      0.324585   9 H  s         
+    21      0.322393   4 H  s                 4      0.307709   1 C  py        
+
+ Vector   34  Occ=0.000000D+00  E= 8.185834D-01
+              MO Center=  6.4D-01, -2.6D-01,  3.3D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.741839   6 C  pz               29     -0.640357   6 C  pz        
+    17     -0.562204   2 C  py               32      0.529929   6 C  py        
+    28     -0.461385   6 C  py               16      0.407994   2 C  px        
+    48     -0.402262  10 C  pz               30     -0.387508   6 C  s         
+    14      0.357734   2 C  pz               13      0.293891   2 C  py        
+
+ Vector   35  Occ=0.000000D+00  E= 8.479563D-01
+              MO Center=  4.9D-01, -1.4D-01,  1.9D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.888450   2 C  px               30     -0.748781   6 C  s         
+     8      0.599847   1 C  py               47      0.590969  10 C  py        
+    13     -0.571162   2 C  py               17      0.550759   2 C  py        
+    34      0.515158   7 H  s                48     -0.436103  10 C  pz        
+     9     -0.429797   1 C  pz                6      0.386888   1 C  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.531007D-01
+              MO Center=  7.6D-01, -3.7D-01,  3.7D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.722227   1 C  px               17      0.626036   2 C  py        
+    36     -0.620923   8 H  s                12     -0.603782   2 C  px        
+    16      0.552414   2 C  px               30      0.424214   6 C  s         
+    31      0.418055   6 C  px               34     -0.375463   7 H  s         
+    27     -0.367401   6 C  px               47      0.354084  10 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.883306D-01
+              MO Center= -1.4D-01, -3.1D-01,  1.8D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.522647   2 C  pz               16      1.231202   2 C  px        
+    30     -1.146664   6 C  s                 9     -1.013678   1 C  pz        
+    46     -0.865358  10 C  px               45      0.834276  10 C  s         
+    17     -0.759910   2 C  py                6      0.620955   1 C  s         
+     7     -0.583435   1 C  px               14     -0.572325   2 C  pz        
+
+ Vector   38  Occ=0.000000D+00  E= 9.297195D-01
+              MO Center= -2.0D-01, -9.2D-02, -5.1D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.171035   1 C  py               17     -1.120919   2 C  py        
+    48      1.039102  10 C  pz               16      1.004935   2 C  px        
+     9      0.854570   1 C  pz               30     -0.715196   6 C  s         
+    22     -0.702146   4 H  s                47      0.688388  10 C  py        
+    46     -0.683638  10 C  px               18     -0.680139   2 C  pz        
+
+ Vector   39  Occ=0.000000D+00  E= 9.779462D-01
+              MO Center= -6.3D-01,  1.0D-01, -3.5D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.002933   2 C  px               30     -0.772038   6 C  s         
+    46     -0.562542  10 C  px               18      0.538810   2 C  pz        
+    19      0.537998   3 H  s                38      0.518693   9 H  s         
+    21      0.487164   4 H  s                20     -0.479311   3 H  s         
+    49      0.455393  11 H  s                50     -0.407508  11 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.959606D-01
+              MO Center=  1.4D-01,  1.6D-02, -4.4D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.426006  10 C  px               17     -1.059396   2 C  py        
+    52     -0.887569  12 H  s                16     -0.866914   2 C  px        
+     9     -0.805379   1 C  pz                8      0.793794   1 C  py        
+     6     -0.776075   1 C  s                24      0.747468   5 H  s         
+    37     -0.731457   8 H  s                45      0.699843  10 C  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.041077D+00
+              MO Center= -7.7D-01,  3.3D-02, -3.1D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.805643   3 H  s                18      0.703865   2 C  pz        
+    19     -0.639382   3 H  s                22     -0.592406   4 H  s         
+    39      0.570674   9 H  s                21      0.561254   4 H  s         
+    50     -0.549897  11 H  s                49      0.506931  11 H  s         
+    38     -0.484810   9 H  s                 5     -0.424868   1 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.056517D+00
+              MO Center=  8.4D-01, -4.9D-01,  5.1D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.459932   6 C  py               37     -1.307832   8 H  s         
+    35      1.301089   7 H  s                31      0.976823   6 C  px        
+    46     -0.774448  10 C  px               28     -0.709904   6 C  py        
+    22      0.644782   4 H  s                33     -0.605474   6 C  pz        
+     8     -0.562925   1 C  py               52      0.517688  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.080925D+00
+              MO Center= -7.6D-01,  4.5D-01, -6.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.108467   9 H  s                20     -0.915294   3 H  s         
+    50     -0.895076  11 H  s                22      0.837865   4 H  s         
+    38     -0.695485   9 H  s                49      0.574274  11 H  s         
+    48      0.567896  10 C  pz                9     -0.555684   1 C  pz        
+    21     -0.515684   4 H  s                19      0.512483   3 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.090879D+00
+              MO Center= -3.9D-01, -5.5D-01,  2.3D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.923967   5 H  s                24     -0.736410   5 H  s         
+    17     -0.606547   2 C  py               51     -0.588803  12 H  s         
+    32     -0.546385   6 C  py               46      0.524874  10 C  px        
+     7     -0.454964   1 C  px               31     -0.449784   6 C  px        
+    45      0.382181  10 C  s                16     -0.332644   2 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.117099D+00
+              MO Center=  3.8D-01,  9.5D-02, -1.6D-03, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.916535   5 H  s                52      0.882393  12 H  s         
+    51     -0.855211  12 H  s                35     -0.633618   7 H  s         
+    23     -0.619703   5 H  s                37     -0.548861   8 H  s         
+    31      0.496400   6 C  px               30      0.479313   6 C  s         
+     6     -0.473744   1 C  s                32     -0.431189   6 C  py        
+
+ Vector   46  Occ=0.000000D+00  E= 1.150537D+00
+              MO Center= -3.9D-01,  4.8D-01, -4.1D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.946116  10 C  py               52     -0.947865  12 H  s         
+    24      0.678505   5 H  s                 8      0.665628   1 C  py        
+    46      0.667117  10 C  px                6     -0.618513   1 C  s         
+    50     -0.566483  11 H  s                38      0.532445   9 H  s         
+    49      0.534733  11 H  s                39     -0.497384   9 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167605D+00
+              MO Center=  1.5D-01, -2.9D-01,  2.3D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.733786   2 C  px               30     -1.668191   6 C  s         
+    31      1.486837   6 C  px               17     -1.371634   2 C  py        
+    18      1.263174   2 C  pz               45      0.807547  10 C  s         
+    35     -0.752629   7 H  s                 8      0.695240   1 C  py        
+    37     -0.698303   8 H  s                12     -0.658213   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.426077D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.298900   6 C  s                26     -1.248367   6 C  s         
+    11     -0.933018   2 C  s                15      0.917532   2 C  s         
+    16     -0.857518   2 C  px               37     -0.633817   8 H  s         
+    35     -0.598016   7 H  s                45      0.589866  10 C  s         
+     2     -0.553660   1 C  s                41     -0.540112  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.526080D+00
+              MO Center=  6.7D-01, -4.3D-01,  3.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.150934   2 C  py               16      2.317467   2 C  px        
+    32     -2.271900   6 C  py               45     -1.639807  10 C  s         
+    31     -1.495835   6 C  px               18     -1.365196   2 C  pz        
+     6      1.343639   1 C  s                33      1.036951   6 C  pz        
+     7      0.863304   1 C  px               35     -0.820013   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.755135D+00
+              MO Center=  4.4D-01, -2.6D-01,  1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.755461   6 C  s                 6     -2.198125   1 C  s         
+    16     -1.907279   2 C  px               45     -1.744328  10 C  s         
+    15     -1.723456   2 C  s                26     -1.303375   6 C  s         
+     2      0.974586   1 C  s                41      0.953250  10 C  s         
+    31     -0.880349   6 C  px               32      0.706243   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.907241D+00
+              MO Center=  1.1D-01, -2.9D-02,  3.2D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.131592   2 C  s                45     -2.915837  10 C  s         
+     6     -2.384825   1 C  s                30     -2.360584   6 C  s         
+    11     -1.643051   2 C  s                41      1.036412  10 C  s         
+     2      0.815982   1 C  s                31      0.683144   6 C  px        
+     7     -0.574175   1 C  px               47      0.557235  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.047015D+00
+              MO Center= -5.7D-01,  9.7D-02, -2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.272831   1 C  s                45     -3.973877  10 C  s         
+    17      2.276404   2 C  py               16      1.663774   2 C  px        
+     2     -1.538337   1 C  s                41      1.451752  10 C  s         
+    18     -0.930586   2 C  pz               32     -0.820196   6 C  py        
+     7      0.793553   1 C  px               47      0.793392  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16275541 y =  -0.23088481 z =   0.10685082
+
+ moments of inertia (a.u.)
+ ------------------
+         207.719599670362         -24.063067341250         -22.635990937264
+         -24.063067341250         246.798997784258          73.998636767261
+         -22.635990937264          73.998636767261         337.446267720446
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.170337     -2.096491     -2.096491      4.022645
+     1   0 1 0      0.050197      3.503353      3.503353     -6.956508
+     1   0 0 1     -0.100727     -1.399165     -1.399165      2.697602
+
+     2   2 0 0    -19.046711    -70.912102    -70.912102    122.777492
+     2   1 1 0      0.433958     -7.428398     -7.428398     15.290754
+     2   1 0 1      0.094352     -6.896175     -6.896175     13.886703
+     2   0 2 0    -19.479606    -59.675045    -59.675045     99.870484
+     2   0 1 1     -0.593434     23.296865     23.296865    -47.187164
+     2   0 0 2    -20.484530    -30.783737    -30.783737     41.082944
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.244197  -1.548053   0.352524    0.006975   0.004034  -0.003735
+   2 C       0.302100  -0.288998   0.245821   -0.003565  -0.000420  -0.001175
+   3 H      -2.945627  -2.060140  -1.538747   -0.003536  -0.001729   0.000234
+   4 H      -3.668732  -0.283846   1.177250   -0.000694  -0.000535  -0.000999
+   5 H      -2.177270  -3.274696   1.481167    0.000162   0.001366  -0.001336
+   6 C       2.411301  -1.285852   1.158710   -0.001097   0.004793  -0.007012
+   7 H       2.365905  -3.046229   2.182537   -0.003785   0.005835  -0.001893
+   8 H       4.209845  -0.334759   0.937810   -0.001949   0.000637  -0.001923
+   9 H      -0.103930   1.537976  -3.142154    0.002040  -0.013221   0.003851
+  10 C       0.382522   2.126262  -1.207485    0.006881   0.000421   0.010705
+  11 H      -1.008802   3.478038  -0.483950    0.001644  -0.000983   0.003743
+  12 H       2.240898   3.007000  -1.213736   -0.003077  -0.000198  -0.000460
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   4 energy=       -156.369881
+ string: running bead                     5
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     75.4
+   Time prior to 1st pass:     75.4
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3703072475 -2.77D+02  8.71D-04  1.76D-03    75.5
+ d= 0,ls=0.0,diis     2   -156.3704632092 -1.56D-04  5.06D-04  7.19D-04    75.5
+ d= 0,ls=0.0,diis     3   -156.3705376084 -7.44D-05  2.07D-04  1.34D-04    75.5
+ d= 0,ls=0.0,diis     4   -156.3705518533 -1.42D-05  6.53D-05  2.53D-05    75.6
+ d= 0,ls=0.0,diis     5   -156.3705551641 -3.31D-06  4.18D-06  5.47D-08    75.6
+ d= 0,ls=0.0,diis     6   -156.3705551704 -6.26D-09  1.88D-06  7.97D-09    75.7
+
+
+         Total DFT energy =     -156.370555170393
+      One electron energy =     -446.582800394903
+           Coulomb energy =      194.570849615479
+    Exchange-Corr. energy =      -24.617616042330
+ Nuclear repulsion energy =      120.259011651360
+
+ Numeric. integr. density =       31.999993023520
+
+     Total iterative time =      0.3s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012554D+01
+              MO Center=  1.6D-01, -1.6D-01,  1.2D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985214   2 C  s                11      0.110244   2 C  s         
+    15     -0.097099   2 C  s                30      0.034085   6 C  s         
+     1     -0.030865   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011344D+01
+              MO Center= -1.2D+00, -8.1D-01,  1.8D-01, r^2= 5.6D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.983916   1 C  s                 2      0.112437   1 C  s         
+     6     -0.095342   1 C  s                40     -0.062744  10 C  s         
+    10      0.029006   2 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.010925D+01
+              MO Center=  2.0D-01,  1.1D+00, -6.4D-01, r^2= 5.6D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.983986  10 C  s                41      0.112395  10 C  s         
+    45     -0.094863  10 C  s                 1      0.061294   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009792D+01
+              MO Center=  1.3D+00, -6.8D-01,  6.1D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985146   6 C  s                26      0.106663   6 C  s         
+    30     -0.082242   6 C  s                15      0.025923   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.091877D-01
+              MO Center=  1.2D-01, -1.1D-01,  4.9D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.332551   2 C  s                45      0.245684  10 C  s         
+     6      0.230048   1 C  s                30      0.193174   6 C  s         
+    11      0.172627   2 C  s                10     -0.163370   2 C  s         
+    26      0.112001   6 C  s                40     -0.103429  10 C  s         
+    41      0.102537  10 C  s                25     -0.101378   6 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.923489D-01
+              MO Center= -5.6D-01, -7.7D-02, -1.2D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.504016   1 C  s                45     -0.413267  10 C  s         
+     1     -0.165217   1 C  s                 2      0.156481   1 C  s         
+    40      0.134932  10 C  s                41     -0.126877  10 C  s         
+    13     -0.104108   2 C  py               12     -0.100227   2 C  px        
+    23      0.100166   5 H  s                19      0.093088   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.795855D-01
+              MO Center=  4.9D-01, -1.3D-01,  1.4D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.414582   6 C  s                45     -0.347883  10 C  s         
+     6     -0.219928   1 C  s                26      0.172797   6 C  s         
+    25     -0.164342   6 C  s                12      0.154223   2 C  px        
+    40      0.113318  10 C  s                41     -0.108409  10 C  s         
+    34      0.097896   7 H  s                13     -0.095214   2 C  py        
+
+ Vector    8  Occ=2.000000D+00  E=-5.199120D-01
+              MO Center=  4.1D-01, -2.6D-01,  2.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.466913   2 C  s                30     -0.277963   6 C  s         
+    45     -0.198739  10 C  s                 6     -0.187531   1 C  s         
+    27     -0.176602   6 C  px                3      0.150088   1 C  px        
+    43     -0.144339  10 C  py               11      0.137704   2 C  s         
+    10     -0.133622   2 C  s                36     -0.127112   8 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.544681D-01
+              MO Center=  4.4D-01, -2.9D-01,  2.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.228698   6 C  py                3     -0.168077   1 C  px        
+    34     -0.163144   7 H  s                12      0.144602   2 C  px        
+    32      0.143327   6 C  py               13      0.140608   2 C  py        
+    42      0.134203  10 C  px               35     -0.128660   7 H  s         
+    36      0.123584   8 H  s                29     -0.117155   6 C  pz        
+
+ Vector   10  Occ=2.000000D+00  E=-4.457580D-01
+              MO Center=  2.4D-01, -1.4D-01,  1.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      0.206929   6 C  px                4      0.188316   1 C  py        
+    42     -0.179739  10 C  px               12     -0.170810   2 C  px        
+    51     -0.149950  12 H  s                23     -0.146691   5 H  s         
+    30      0.142215   6 C  s                 8      0.134467   1 C  py        
+    43     -0.134571  10 C  py               46     -0.131842  10 C  px        
+
+ Vector   11  Occ=2.000000D+00  E=-4.337924D-01
+              MO Center= -4.8D-01,  2.5D-01, -3.2D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.224671  10 C  pz                5      0.186388   1 C  pz        
+    48      0.163196  10 C  pz               38     -0.155655   9 H  s         
+    39     -0.141318   9 H  s                 9      0.137316   1 C  pz        
+     4      0.134529   1 C  py               21      0.131785   4 H  s         
+    14      0.130802   2 C  pz               49      0.130769  11 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.846814D-01
+              MO Center= -8.0D-01,  1.1D-01, -3.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.263796   1 C  pz                9      0.212258   1 C  pz        
+    44     -0.207413  10 C  pz               19     -0.182472   3 H  s         
+    20     -0.169229   3 H  s                48     -0.167113  10 C  pz        
+    49     -0.154664  11 H  s                21      0.152418   4 H  s         
+    38      0.150147   9 H  s                43     -0.147728  10 C  py        
+
+ Vector   13  Occ=2.000000D+00  E=-3.701011D-01
+              MO Center= -3.1D-01, -5.5D-01,  2.5D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.214527   1 C  py               23     -0.201102   5 H  s         
+    24     -0.189235   5 H  s                27     -0.176776   6 C  px        
+     8      0.174650   1 C  py               42      0.158428  10 C  px        
+     3     -0.155001   1 C  px                5     -0.149199   1 C  pz        
+    36     -0.138701   8 H  s                37     -0.136152   8 H  s         
+
+ Vector   14  Occ=2.000000D+00  E=-3.623107D-01
+              MO Center=  1.8D-01,  4.3D-01, -2.3D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42     -0.257847  10 C  px               12      0.246880   2 C  px        
+    46     -0.216220  10 C  px                3     -0.200650   1 C  px        
+    51     -0.177968  12 H  s                27     -0.175653   6 C  px        
+    52     -0.175383  12 H  s                16      0.156321   2 C  px        
+     7     -0.152576   1 C  px               39      0.122910   9 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.362324D-01
+              MO Center=  3.3D-01, -2.1D-01,  1.6D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.255261   2 C  py               43     -0.226959  10 C  py        
+    17      0.174321   2 C  py               35      0.174458   7 H  s         
+    47     -0.172285  10 C  py               28     -0.165856   6 C  py        
+    44      0.163680  10 C  pz                3     -0.159738   1 C  px        
+    34      0.157602   7 H  s                 4     -0.154967   1 C  py        
+
+ Vector   16  Occ=2.000000D+00  E=-2.409892D-01
+              MO Center=  5.9D-01, -3.6D-01,  2.8D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.324627   6 C  pz               29      0.299083   6 C  pz        
+    18      0.274863   2 C  pz               14      0.269018   2 C  pz        
+    32      0.188693   6 C  py               28      0.176822   6 C  py        
+    17      0.140373   2 C  py               13      0.139507   2 C  py        
+    39      0.137144   9 H  s                20      0.128221   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.808560D-02
+              MO Center=  5.0D-01, -3.5D-01,  2.6D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.547635   6 C  pz               18      0.533556   2 C  pz        
+    20      0.326837   3 H  s                32     -0.326529   6 C  py        
+    14      0.323281   2 C  pz               17      0.298393   2 C  py        
+    29     -0.289521   6 C  pz               39      0.277400   9 H  s         
+    22     -0.244498   4 H  s                50     -0.229955  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.190344D-01
+              MO Center= -2.5D-01,  2.4D-02, -1.3D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.254620   1 C  s                45      1.213100  10 C  s         
+    24     -0.668976   5 H  s                22     -0.661751   4 H  s         
+    30      0.648990   6 C  s                52     -0.652024  12 H  s         
+    39     -0.648409   9 H  s                20     -0.632625   3 H  s         
+    50     -0.625752  11 H  s                37     -0.530119   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.566585D-01
+              MO Center= -1.9D-01,  1.9D-02, -8.7D-02, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.829460  12 H  s                24      0.815002   5 H  s         
+    46     -0.775460  10 C  px               22     -0.664668   4 H  s         
+    39     -0.641025   9 H  s                50     -0.601595  11 H  s         
+    20     -0.585194   3 H  s                 8      0.536995   1 C  py        
+    37      0.480591   8 H  s                35      0.452664   7 H  s         
+
+ Vector   20  Occ=0.000000D+00  E= 1.694049D-01
+              MO Center=  6.4D-01, -3.9D-01,  3.5D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      1.028730   8 H  s                35     -0.921055   7 H  s         
+    24     -0.657730   5 H  s                32     -0.659185   6 C  py        
+     8     -0.582986   1 C  py               52      0.542328  12 H  s         
+    31     -0.450542   6 C  px               46     -0.452463  10 C  px        
+    45      0.434059  10 C  s                50     -0.403241  11 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.840385D-01
+              MO Center= -6.9D-01,  1.2D-01, -3.4D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.753075   1 C  s                45     -1.586350  10 C  s         
+    39      0.877739   9 H  s                22     -0.816755   4 H  s         
+    20     -0.785459   3 H  s                24     -0.784537   5 H  s         
+    52      0.707930  12 H  s                50      0.687974  11 H  s         
+    48      0.293907  10 C  pz                7     -0.283880   1 C  px        
+
+ Vector   22  Occ=0.000000D+00  E= 1.938502D-01
+              MO Center=  1.0D-01, -4.1D-02, -1.9D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.151514   6 C  s                39      0.868492   9 H  s         
+    50     -0.791540  11 H  s                35     -0.746710   7 H  s         
+    48      0.662022  10 C  pz               37     -0.656866   8 H  s         
+    20      0.641229   3 H  s                 6     -0.555321   1 C  s         
+    22     -0.517524   4 H  s                24      0.491556   5 H  s         
+
+ Vector   23  Occ=0.000000D+00  E= 1.990720D-01
+              MO Center=  3.1D-01, -7.2D-02,  2.7D-01, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.433627   6 C  s                35     -0.905163   7 H  s         
+    45     -0.822985  10 C  s                37     -0.769537   8 H  s         
+    50      0.733033  11 H  s                52      0.653561  12 H  s         
+    22      0.647317   4 H  s                 9     -0.592367   1 C  pz        
+    48     -0.571656  10 C  pz                6     -0.538123   1 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.049393D-01
+              MO Center= -1.0D+00,  1.3D-01, -4.0D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.127547   3 H  s                22     -1.006006   4 H  s         
+    50      0.928080  11 H  s                 9      0.907954   1 C  pz        
+    39     -0.859606   9 H  s                48     -0.699419  10 C  pz        
+    47     -0.436107  10 C  py                8      0.430198   1 C  py        
+    45     -0.246324  10 C  s                 7     -0.244807   1 C  px        
+
+ Vector   25  Occ=0.000000D+00  E= 2.382687D-01
+              MO Center=  3.0D-01, -1.7D-01,  1.9D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.063529  12 H  s                24      1.040617   5 H  s         
+    46      0.859925  10 C  px               35     -0.835496   7 H  s         
+    37      0.750592   8 H  s                 8      0.615564   1 C  py        
+    50      0.554784  11 H  s                45      0.530771  10 C  s         
+    22     -0.525503   4 H  s                32     -0.520325   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.602792D-01
+              MO Center= -2.2D-01,  8.3D-03, -1.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.978141   2 C  s                45     -1.175194  10 C  s         
+     6     -1.062830   1 C  s                47      1.014174  10 C  py        
+     7     -0.974349   1 C  px               30     -0.778124   6 C  s         
+     8     -0.582512   1 C  py               16     -0.581062   2 C  px        
+    48     -0.424799  10 C  pz               46      0.347642  10 C  px        
+
+ Vector   27  Occ=0.000000D+00  E= 3.502481D-01
+              MO Center=  2.3D-01, -1.4D-01,  9.2D-02, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.856749   2 C  py               16      1.422839   2 C  px        
+     7      1.359933   1 C  px               45     -1.241815  10 C  s         
+    32     -1.218663   6 C  py                6      1.195264   1 C  s         
+    47      1.165845  10 C  py               37      1.136615   8 H  s         
+    35     -1.090120   7 H  s                18     -0.782744   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.366488D-01
+              MO Center=  1.1D+00, -5.7D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.950498   6 C  s                16     -2.617717   2 C  px        
+    31     -2.464190   6 C  px               15     -2.303553   2 C  s         
+    17      1.271407   2 C  py               18     -1.224342   2 C  pz        
+    32      1.108985   6 C  py               33     -1.055761   6 C  pz        
+     8     -0.866138   1 C  py               46      0.853173  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.513964D-01
+              MO Center= -4.0D-01,  9.0D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.590383  10 C  px                8      0.561624   1 C  py        
+     4     -0.456630   1 C  py               42      0.446471  10 C  px        
+    23      0.369418   5 H  s                47     -0.361955  10 C  py        
+    51      0.362404  12 H  s                 9     -0.354875   1 C  pz        
+    15     -0.323799   2 C  s                27     -0.295337   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.915320D-01
+              MO Center= -2.9D-01, -5.1D-01,  1.7D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.045190   1 C  px                3     -0.691819   1 C  px        
+    16      0.544901   2 C  px               32     -0.539926   6 C  py        
+    46     -0.461919  10 C  px               31     -0.443418   6 C  px        
+    48     -0.333130  10 C  pz                6      0.320668   1 C  s         
+    15     -0.316934   2 C  s                27      0.306104   6 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.034144D-01
+              MO Center=  4.0D-01, -2.1D-01,  1.5D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.598871   6 C  pz               47      0.584091  10 C  py        
+     9      0.550411   1 C  pz               33      0.545522   6 C  pz        
+    14     -0.440851   2 C  pz               48      0.335286  10 C  pz        
+    43     -0.307147  10 C  py                5     -0.280521   1 C  pz        
+    13     -0.261221   2 C  py               49     -0.262480  11 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.209505D-01
+              MO Center=  2.0D-01,  3.5D-01, -1.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.858289  10 C  py               16      0.793052   2 C  px        
+    43      0.599540  10 C  py               48      0.584792  10 C  pz        
+     8      0.568537   1 C  py               15     -0.559630   2 C  s         
+     7      0.538326   1 C  px               30     -0.511346   6 C  s         
+    44     -0.453970  10 C  pz               18      0.438956   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.668203D-01
+              MO Center= -3.2D-01,  1.2D-01, -1.2D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.916470  10 C  pz                9     -0.777250   1 C  pz        
+    44     -0.573729  10 C  pz               47      0.566013  10 C  py        
+     8     -0.549961   1 C  py                5      0.472507   1 C  pz        
+    19     -0.342481   3 H  s                21      0.325974   4 H  s         
+    38      0.319597   9 H  s                 4      0.306392   1 C  py        
+
+ Vector   34  Occ=0.000000D+00  E= 8.187148D-01
+              MO Center=  6.7D-01, -2.8D-01,  3.3D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.770172   6 C  pz               29     -0.661658   6 C  pz        
+    17     -0.522998   2 C  py               32      0.519022   6 C  py        
+    28     -0.450072   6 C  py               14      0.374480   2 C  pz        
+    48     -0.371614  10 C  pz               16      0.335839   2 C  px        
+    30     -0.303493   6 C  s                13      0.298109   2 C  py        
+
+ Vector   35  Occ=0.000000D+00  E= 8.490352D-01
+              MO Center=  5.1D-01, -1.8D-01,  2.1D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.864118   2 C  px               30     -0.739944   6 C  s         
+     8      0.607939   1 C  py               47      0.599170  10 C  py        
+    13     -0.554662   2 C  py               17      0.542134   2 C  py        
+    34      0.529348   7 H  s                48     -0.445127  10 C  pz        
+     9     -0.404084   1 C  pz                6      0.372064   1 C  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.525305D-01
+              MO Center=  7.3D-01, -3.7D-01,  3.5D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.743616   1 C  px               17      0.662573   2 C  py        
+    36     -0.614538   8 H  s                12     -0.597122   2 C  px        
+    16      0.544112   2 C  px               30      0.435000   6 C  s         
+    31      0.412611   6 C  px               47      0.382688  10 C  py        
+    27     -0.366129   6 C  px               34     -0.363478   7 H  s         
+
+ Vector   37  Occ=0.000000D+00  E= 8.907006D-01
+              MO Center= -1.5D-01, -2.7D-01,  1.4D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.475781   2 C  pz               16      1.369039   2 C  px        
+    30     -1.243619   6 C  s                 9     -0.995006   1 C  pz        
+    46     -0.936835  10 C  px               45      0.859282  10 C  s         
+    17     -0.815878   2 C  py                6      0.657639   1 C  s         
+     7     -0.597610   1 C  px               14     -0.526880   2 C  pz        
+
+ Vector   38  Occ=0.000000D+00  E= 9.291846D-01
+              MO Center= -1.9D-01, -9.8D-02, -4.9D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.130326   1 C  py               17     -1.081383   2 C  py        
+    48      1.060920  10 C  pz                9      0.923788   1 C  pz        
+    16      0.911517   2 C  px               18     -0.776699   2 C  pz        
+    47      0.694404  10 C  py               22     -0.688400   4 H  s         
+    46     -0.626785  10 C  px               50     -0.624801  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.772706D-01
+              MO Center= -6.1D-01,  1.3D-01, -3.5D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.015488   2 C  px               30     -0.757155   6 C  s         
+    46     -0.590164  10 C  px               19      0.529993   3 H  s         
+    38      0.522530   9 H  s                18      0.490508   2 C  pz        
+    21      0.489612   4 H  s                49      0.460736  11 H  s         
+    20     -0.442124   3 H  s                50     -0.409040  11 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.963358D-01
+              MO Center=  1.2D-01, -1.6D-02, -2.9D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.409452  10 C  px               17     -1.069042   2 C  py        
+    52     -0.872885  12 H  s                16     -0.832294   2 C  px        
+     8      0.817113   1 C  py                9     -0.796693   1 C  pz        
+     6     -0.763460   1 C  s                24      0.761179   5 H  s         
+    37     -0.734483   8 H  s                45      0.706017  10 C  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.041015D+00
+              MO Center= -7.9D-01,  6.7D-02, -3.2D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.785350   3 H  s                18      0.703310   2 C  pz        
+    19     -0.632973   3 H  s                22     -0.611442   4 H  s         
+    39      0.585857   9 H  s                21      0.566498   4 H  s         
+    50     -0.565671  11 H  s                49      0.515792  11 H  s         
+    38     -0.498060   9 H  s                 5     -0.412717   1 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.056119D+00
+              MO Center=  8.9D-01, -5.1D-01,  5.1D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.474401   6 C  py               35      1.317320   7 H  s         
+    37     -1.320785   8 H  s                31      0.991186   6 C  px        
+    46     -0.761291  10 C  px               28     -0.716062   6 C  py        
+    33     -0.617553   6 C  pz               22      0.596963   4 H  s         
+     8     -0.547925   1 C  py               52      0.506351  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.079444D+00
+              MO Center= -8.2D-01,  4.5D-01, -6.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.086325   9 H  s                20     -0.925460   3 H  s         
+    50     -0.920632  11 H  s                22      0.864981   4 H  s         
+    38     -0.675832   9 H  s                49      0.583761  11 H  s         
+    48      0.579670  10 C  pz                9     -0.564140   1 C  pz        
+    21     -0.530541   4 H  s                19      0.525169   3 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.091214D+00
+              MO Center= -3.8D-01, -5.8D-01,  2.3D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.929929   5 H  s                24     -0.744088   5 H  s         
+    17     -0.626358   2 C  py               51     -0.584434  12 H  s         
+    32     -0.552161   6 C  py               46      0.519546  10 C  px        
+     7     -0.466571   1 C  px               31     -0.449298   6 C  px        
+    45      0.390164  10 C  s                18      0.341453   2 C  pz        
+
+ Vector   45  Occ=0.000000D+00  E= 1.116534D+00
+              MO Center=  4.5D-01,  1.4D-01, -2.3D-02, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.925649  12 H  s                24      0.887267   5 H  s         
+    51     -0.873613  12 H  s                35     -0.634440   7 H  s         
+    23     -0.606751   5 H  s                37     -0.564806   8 H  s         
+    31      0.512629   6 C  px               30      0.455856   6 C  s         
+     6     -0.449804   1 C  s                32     -0.436836   6 C  py        
+
+ Vector   46  Occ=0.000000D+00  E= 1.150479D+00
+              MO Center= -5.0D-01,  4.4D-01, -4.1D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.925598  12 H  s                47      0.890359  10 C  py        
+     8      0.724793   1 C  py               24      0.713864   5 H  s         
+    46      0.673586  10 C  px                6     -0.603855   1 C  s         
+    50     -0.541111  11 H  s                38      0.527848   9 H  s         
+    49      0.527067  11 H  s                45      0.496321  10 C  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.168373D+00
+              MO Center=  2.0D-01, -2.7D-01,  2.3D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.763465   2 C  px               30     -1.686306   6 C  s         
+    31      1.504923   6 C  px               17     -1.390306   2 C  py        
+    18      1.299763   2 C  pz               45      0.770550  10 C  s         
+    35     -0.756077   7 H  s                37     -0.722697   8 H  s         
+    12     -0.664403   2 C  px                8      0.653695   1 C  py        
+
+ Vector   48  Occ=0.000000D+00  E= 1.424923D+00
+              MO Center=  4.8D-01, -3.1D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.287140   6 C  s                26     -1.245206   6 C  s         
+    11     -0.934353   2 C  s                15      0.925435   2 C  s         
+    16     -0.848009   2 C  px               37     -0.632198   8 H  s         
+    35     -0.598953   7 H  s                45      0.591777  10 C  s         
+     2     -0.552867   1 C  s                41     -0.543748  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.527419D+00
+              MO Center=  6.7D-01, -4.2D-01,  3.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.161094   2 C  py               16      2.321132   2 C  px        
+    32     -2.265160   6 C  py               45     -1.621714  10 C  s         
+    31     -1.506197   6 C  px               18     -1.370798   2 C  pz        
+     6      1.353897   1 C  s                33      1.030015   6 C  pz        
+     7      0.873705   1 C  px               35     -0.811587   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.754259D+00
+              MO Center=  4.4D-01, -2.7D-01,  1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.786106   6 C  s                 6     -2.166121   1 C  s         
+    16     -1.900418   2 C  px               15     -1.751533   2 C  s         
+    45     -1.756624  10 C  s                26     -1.309971   6 C  s         
+     2      0.967412   1 C  s                41      0.948680  10 C  s         
+    31     -0.902586   6 C  px               11      0.695440   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.908924D+00
+              MO Center=  9.4D-02, -4.6D-02,  2.9D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.119262   2 C  s                45     -2.879908  10 C  s         
+     6     -2.457885   1 C  s                30     -2.332786   6 C  s         
+    11     -1.639597   2 C  s                41      1.024628  10 C  s         
+     2      0.841623   1 C  s                31      0.680552   6 C  px        
+     7     -0.586566   1 C  px               47      0.544148  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.046437D+00
+              MO Center= -5.6D-01,  1.1D-01, -2.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.249378   1 C  s                45     -4.020660  10 C  s         
+    17      2.299036   2 C  py               16      1.660647   2 C  px        
+     2     -1.528436   1 C  s                41      1.460109  10 C  s         
+    18     -0.955386   2 C  pz               32     -0.834723   6 C  py        
+    47      0.797173  10 C  py                7      0.788502   1 C  px        
+
+
+ center of mass
+ --------------
+ x =   0.16357728 y =  -0.23200544 z =   0.10183962
+
+ moments of inertia (a.u.)
+ ------------------
+         208.303047003854         -24.148989607170         -22.828283693471
+         -24.148989607170         246.865107454944          74.409778221747
+         -22.828283693471          74.409778221747         337.214873027401
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.171687     -2.102030     -2.102030      4.032372
+     1   0 1 0      0.053587      3.514236      3.514236     -6.974885
+     1   0 0 1     -0.096745     -1.327746     -1.327746      2.558748
+
+     2   2 0 0    -19.035479    -70.804738    -70.804738    122.573997
+     2   1 1 0      0.433558     -7.445085     -7.445085     15.323728
+     2   1 0 1      0.112247     -6.950484     -6.950484     14.013215
+     2   0 2 0    -19.481586    -59.746161    -59.746161    100.010736
+     2   0 1 1     -0.622243     23.421194     23.421194    -47.464631
+     2   0 0 2    -20.472471    -30.915839    -30.915839     41.359208
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.239404  -1.551809   0.350716    0.007957   0.004422  -0.003673
+   2 C       0.305029  -0.294699   0.229484   -0.003736  -0.000731  -0.000977
+   3 H      -2.960497  -2.049295  -1.536557   -0.003465  -0.001686   0.000391
+   4 H      -3.656213  -0.292792   1.198985   -0.000940  -0.000551  -0.000785
+   5 H      -2.169612  -3.287523   1.467398   -0.000190   0.001006  -0.001118
+   6 C       2.410080  -1.283159   1.161448   -0.001244   0.005349  -0.006546
+   7 H       2.360238  -3.043598   2.186477   -0.003657   0.005474  -0.002012
+   8 H       4.211468  -0.336345   0.950046   -0.001933   0.000340  -0.001660
+   9 H      -0.150501   1.586020  -3.154305    0.000922  -0.011332   0.002634
+  10 C       0.382114   2.125582  -1.215762    0.008175  -0.000355   0.011568
+  11 H      -0.994549   3.478803  -0.467926    0.001300  -0.001493   0.002597
+  12 H       2.245122   2.994351  -1.240685   -0.003187  -0.000442  -0.000419
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   5 energy=       -156.370555
+ string: running bead                     6
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     76.0
+   Time prior to 1st pass:     76.0
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3710437205 -2.77D+02  8.61D-04  1.73D-03    76.0
+ d= 0,ls=0.0,diis     2   -156.3711983420 -1.55D-04  4.98D-04  7.10D-04    76.1
+ d= 0,ls=0.0,diis     3   -156.3712722583 -7.39D-05  2.00D-04  1.28D-04    76.1
+ d= 0,ls=0.0,diis     4   -156.3712859090 -1.37D-05  6.34D-05  2.36D-05    76.1
+ d= 0,ls=0.0,diis     5   -156.3712889996 -3.09D-06  4.23D-06  5.67D-08    76.2
+ d= 0,ls=0.0,diis     6   -156.3712890062 -6.66D-09  1.81D-06  7.29D-09    76.2
+
+
+         Total DFT energy =     -156.371289006237
+      One electron energy =     -446.378422044341
+           Coulomb energy =      194.466496678054
+    Exchange-Corr. energy =      -24.614123935724
+ Nuclear repulsion energy =      120.154760295773
+
+ Numeric. integr. density =       32.000002847269
+
+     Total iterative time =      0.3s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012598D+01
+              MO Center=  1.6D-01, -1.6D-01,  1.1D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985237   2 C  s                11      0.110206   2 C  s         
+    15     -0.096914   2 C  s                30      0.034011   6 C  s         
+     1     -0.029833   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011349D+01
+              MO Center= -1.2D+00, -8.1D-01,  1.8D-01, r^2= 6.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.983522   1 C  s                 2      0.112390   1 C  s         
+     6     -0.095252   1 C  s                40     -0.069137  10 C  s         
+    10      0.027797   2 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.010970D+01
+              MO Center=  1.9D-01,  1.1D+00, -6.5D-01, r^2= 6.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.983553  10 C  s                41      0.112294  10 C  s         
+    45     -0.094667  10 C  s                 1      0.067708   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009838D+01
+              MO Center=  1.3D+00, -6.8D-01,  6.2D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985142   6 C  s                26      0.106639   6 C  s         
+    30     -0.082134   6 C  s                15      0.025848   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.085650D-01
+              MO Center=  1.2D-01, -1.1D-01,  4.9D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.332754   2 C  s                45      0.244408  10 C  s         
+     6      0.231371   1 C  s                30      0.193811   6 C  s         
+    11      0.172783   2 C  s                10     -0.163353   2 C  s         
+    26      0.112305   6 C  s                40     -0.102842  10 C  s         
+    25     -0.101662   6 C  s                41      0.102034  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.920629D-01
+              MO Center= -5.4D-01, -5.2D-02, -1.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.498985   1 C  s                45     -0.419751  10 C  s         
+     1     -0.163625   1 C  s                 2      0.154983   1 C  s         
+    40      0.137128  10 C  s                41     -0.129059  10 C  s         
+    13     -0.105359   2 C  py               23      0.099277   5 H  s         
+    12     -0.097583   2 C  px               19      0.092083   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.795046D-01
+              MO Center=  4.7D-01, -1.4D-01,  1.4D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.415132   6 C  s                45     -0.341758  10 C  s         
+     6     -0.229422   1 C  s                26      0.172846   6 C  s         
+    25     -0.164330   6 C  s                12      0.155502   2 C  px        
+    40      0.111352  10 C  s                41     -0.106583  10 C  s         
+    34      0.097507   7 H  s                13     -0.092786   2 C  py        
+
+ Vector    8  Occ=2.000000D+00  E=-5.201857D-01
+              MO Center=  4.2D-01, -2.7D-01,  2.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.466139   2 C  s                30     -0.278696   6 C  s         
+    45     -0.197143  10 C  s                 6     -0.187608   1 C  s         
+    27     -0.176423   6 C  px                3      0.148947   1 C  px        
+    43     -0.143980  10 C  py               11      0.137870   2 C  s         
+    10     -0.133669   2 C  s                36     -0.127182   8 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.544357D-01
+              MO Center=  4.4D-01, -2.8D-01,  2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.227259   6 C  py                3     -0.169516   1 C  px        
+    34     -0.161383   7 H  s                13      0.143715   2 C  py        
+    32      0.142917   6 C  py               12      0.142202   2 C  px        
+    42      0.133875  10 C  px               35     -0.127432   7 H  s         
+    36      0.124930   8 H  s                29     -0.114846   6 C  pz        
+
+ Vector   10  Occ=2.000000D+00  E=-4.456091D-01
+              MO Center=  2.4D-01, -1.4D-01,  1.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      0.206010   6 C  px                4      0.189616   1 C  py        
+    42     -0.181478  10 C  px               12     -0.173180   2 C  px        
+    51     -0.149936  12 H  s                23     -0.146840   5 H  s         
+    30      0.140354   6 C  s                 8      0.135506   1 C  py        
+    46     -0.133147  10 C  px               43     -0.131496  10 C  py        
+
+ Vector   11  Occ=2.000000D+00  E=-4.327625D-01
+              MO Center= -5.1D-01,  2.3D-01, -3.1D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.221442  10 C  pz                5      0.193505   1 C  pz        
+    48      0.161537  10 C  pz               38     -0.151130   9 H  s         
+     9      0.142756   1 C  pz               39     -0.138061   9 H  s         
+    14      0.133441   2 C  pz               21      0.133013   4 H  s         
+     4      0.132242   1 C  py               49      0.131695  11 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.840201D-01
+              MO Center= -7.8D-01,  1.5D-01, -3.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.258066   1 C  pz               44     -0.213586  10 C  pz        
+     9      0.207809   1 C  pz               19     -0.178275   3 H  s         
+    48     -0.172177  10 C  pz               20     -0.165137   3 H  s         
+    49     -0.157615  11 H  s                21      0.153868   4 H  s         
+    38      0.151702   9 H  s                43     -0.147326  10 C  py        
+
+ Vector   13  Occ=2.000000D+00  E=-3.698190D-01
+              MO Center= -2.8D-01, -5.2D-01,  2.3D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.214629   1 C  py               23     -0.201117   5 H  s         
+    24     -0.189817   5 H  s                 8      0.174213   1 C  py        
+    42      0.169114  10 C  px               27     -0.167941   6 C  px        
+     5     -0.151246   1 C  pz                3     -0.145766   1 C  px        
+    36     -0.136017   8 H  s                37     -0.132548   8 H  s         
+
+ Vector   14  Occ=2.000000D+00  E=-3.629051D-01
+              MO Center=  1.6D-01,  3.8D-01, -2.2D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42     -0.250564  10 C  px               12      0.247149   2 C  px        
+    46     -0.210611  10 C  px                3     -0.203183   1 C  px        
+    27     -0.180905   6 C  px               51     -0.170876  12 H  s         
+    52     -0.167456  12 H  s                16      0.156811   2 C  px        
+     7     -0.154697   1 C  px               39      0.125010   9 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.365733D-01
+              MO Center=  3.3D-01, -2.2D-01,  1.6D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.251702   2 C  py               43     -0.228126  10 C  py        
+    47     -0.173606  10 C  py               35      0.172668   7 H  s         
+    17      0.171708   2 C  py                3     -0.165390   1 C  px        
+    28     -0.164388   6 C  py               34      0.156401   7 H  s         
+    44      0.156520  10 C  pz                4     -0.154704   1 C  py        
+
+ Vector   16  Occ=2.000000D+00  E=-2.411474D-01
+              MO Center=  5.9D-01, -3.5D-01,  2.8D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.323671   6 C  pz               29      0.298340   6 C  pz        
+    18      0.272252   2 C  pz               14      0.267461   2 C  pz        
+    32      0.189262   6 C  py               28      0.176902   6 C  py        
+    17      0.143542   2 C  py               13      0.142443   2 C  py        
+    39      0.136113   9 H  s                20      0.127922   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.777410D-02
+              MO Center=  5.0D-01, -3.5D-01,  2.6D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.546762   6 C  pz               18      0.531349   2 C  pz        
+    32     -0.326480   6 C  py               14      0.321993   2 C  pz        
+    20      0.315703   3 H  s                17      0.300387   2 C  py        
+    29     -0.289896   6 C  pz               39      0.274101   9 H  s         
+    22     -0.251428   4 H  s                50     -0.238125  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.191552D-01
+              MO Center= -2.4D-01,  1.8D-02, -1.2D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.253416   1 C  s                45      1.214950  10 C  s         
+    24     -0.675757   5 H  s                22     -0.655328   4 H  s         
+    52     -0.657760  12 H  s                30      0.650939   6 C  s         
+    39     -0.644025   9 H  s                20     -0.631816   3 H  s         
+    50     -0.623918  11 H  s                37     -0.528431   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.568499D-01
+              MO Center= -2.3D-01, -6.0D-03, -8.8D-02, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.817209   5 H  s                52      0.817214  12 H  s         
+    46     -0.771852  10 C  px               22     -0.672388   4 H  s         
+    39     -0.637797   9 H  s                20     -0.608921   3 H  s         
+    50     -0.597374  11 H  s                 8      0.545759   1 C  py        
+    35      0.462635   7 H  s                37      0.462155   8 H  s         
+
+ Vector   20  Occ=0.000000D+00  E= 1.690386D-01
+              MO Center=  6.5D-01, -3.6D-01,  3.3D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      1.033006   8 H  s                35     -0.911031   7 H  s         
+    32     -0.652624   6 C  py               24     -0.626409   5 H  s         
+     8     -0.564106   1 C  py               52      0.548438  12 H  s         
+    46     -0.463512  10 C  px               45      0.460372  10 C  s         
+    31     -0.457994   6 C  px                6     -0.416333   1 C  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.838274D-01
+              MO Center= -6.7D-01,  1.2D-01, -3.3D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.736942   1 C  s                45     -1.592142  10 C  s         
+    39      0.863067   9 H  s                22     -0.800031   4 H  s         
+    24     -0.800467   5 H  s                20     -0.776518   3 H  s         
+    52      0.721280  12 H  s                50      0.698521  11 H  s         
+     7     -0.284358   1 C  px               48      0.281681  10 C  pz        
+
+ Vector   22  Occ=0.000000D+00  E= 1.945102D-01
+              MO Center=  2.1D-01, -8.9D-02, -1.4D-01, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.238034   6 C  s                39      0.844541   9 H  s         
+    35     -0.797614   7 H  s                50     -0.748043  11 H  s         
+    37     -0.696654   8 H  s                48      0.639699  10 C  pz        
+    20      0.604041   3 H  s                 6     -0.581539   1 C  s         
+    45     -0.523575  10 C  s                24      0.508833   5 H  s         
+
+ Vector   23  Occ=0.000000D+00  E= 1.984725D-01
+              MO Center=  2.3D-01,  3.8D-03,  2.1D-01, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.364393   6 C  s                35     -0.860164   7 H  s         
+    50      0.790558  11 H  s                45     -0.775840  10 C  s         
+    37     -0.737347   8 H  s                22      0.656012   4 H  s         
+    48     -0.622719  10 C  pz               52      0.616575  12 H  s         
+     9     -0.600616   1 C  pz               20     -0.548519   3 H  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.042036D-01
+              MO Center= -1.1D+00,  1.1D-01, -3.8D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.131488   3 H  s                22     -1.034130   4 H  s         
+     9      0.914019   1 C  pz               50      0.908275  11 H  s         
+    39     -0.842081   9 H  s                48     -0.686101  10 C  pz        
+     8      0.454577   1 C  py               47     -0.421255  10 C  py        
+     5      0.241608   1 C  pz                7     -0.236559   1 C  px        
+
+ Vector   25  Occ=0.000000D+00  E= 2.381212D-01
+              MO Center=  3.1D-01, -1.7D-01,  1.7D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.069533  12 H  s                24      1.036565   5 H  s         
+    46      0.866033  10 C  px               35     -0.824808   7 H  s         
+    37      0.758447   8 H  s                 8      0.605953   1 C  py        
+    50      0.542754  11 H  s                32     -0.520786   6 C  py        
+    22     -0.511685   4 H  s                45      0.504025  10 C  s         
+
+ Vector   26  Occ=0.000000D+00  E= 2.593797D-01
+              MO Center= -2.1D-01,  1.5D-02, -1.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.974197   2 C  s                45     -1.173686  10 C  s         
+     6     -1.061931   1 C  s                47      1.008902  10 C  py        
+     7     -0.963493   1 C  px               30     -0.772662   6 C  s         
+     8     -0.589023   1 C  py               16     -0.580618   2 C  px        
+    48     -0.440759  10 C  pz               18     -0.332806   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.502929D-01
+              MO Center=  2.3D-01, -1.5D-01,  9.2D-02, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.861825   2 C  py               16      1.407698   2 C  px        
+     7      1.363668   1 C  px               45     -1.232327  10 C  s         
+    32     -1.208101   6 C  py                6      1.195301   1 C  s         
+    47      1.163715  10 C  py               37      1.130351   8 H  s         
+    35     -1.090726   7 H  s                18     -0.790640   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.370583D-01
+              MO Center=  1.1D+00, -5.7D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.942263   6 C  s                16     -2.612460   2 C  px        
+    31     -2.456568   6 C  px               15     -2.306083   2 C  s         
+    17      1.258858   2 C  py               18     -1.236879   2 C  pz        
+    32      1.105018   6 C  py               33     -1.081915   6 C  pz        
+     8     -0.863101   1 C  py               46      0.852414  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.513185D-01
+              MO Center= -4.0D-01,  9.0D-02, -1.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.596190  10 C  px                8      0.563507   1 C  py        
+     4     -0.457547   1 C  py               42      0.448233  10 C  px        
+    23      0.368833   5 H  s                51      0.363318  12 H  s         
+     9     -0.353897   1 C  pz               47     -0.351643  10 C  py        
+    15     -0.320806   2 C  s                27     -0.293260   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.920796D-01
+              MO Center= -2.6D-01, -4.7D-01,  1.6D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.033443   1 C  px                3     -0.681374   1 C  px        
+    32     -0.544929   6 C  py               16      0.511881   2 C  px        
+    46     -0.457330  10 C  px               31     -0.449804   6 C  px        
+    48     -0.336589  10 C  pz               47      0.331935  10 C  py        
+    36      0.309155   8 H  s                 6      0.307255   1 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.029305D-01
+              MO Center=  3.9D-01, -2.3D-01,  1.6D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.590537   6 C  pz                9      0.542995   1 C  pz        
+    33      0.534503   6 C  pz               47      0.535390  10 C  py        
+    14     -0.446738   2 C  pz               48      0.367335  10 C  pz        
+    43     -0.282999  10 C  py                5     -0.279129   1 C  pz        
+    13     -0.267838   2 C  py               49     -0.256243  11 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.198137D-01
+              MO Center=  1.8D-01,  3.4D-01, -1.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.872052  10 C  py               16      0.808977   2 C  px        
+    43      0.603434  10 C  py               15     -0.576602   2 C  s         
+    48      0.576593  10 C  pz                8      0.565762   1 C  py        
+     7      0.560235   1 C  px               30     -0.518328   6 C  s         
+    18      0.445228   2 C  pz               44     -0.441575  10 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.675267D-01
+              MO Center= -3.3D-01,  1.1D-01, -1.3D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.911598  10 C  pz                9     -0.799655   1 C  pz        
+    44     -0.564899  10 C  pz               47      0.554275  10 C  py        
+     8     -0.543602   1 C  py                5      0.481757   1 C  pz        
+    19     -0.340674   3 H  s                21      0.328294   4 H  s         
+    38      0.315639   9 H  s                 4      0.305956   1 C  py        
+
+ Vector   34  Occ=0.000000D+00  E= 8.182679D-01
+              MO Center=  6.9D-01, -3.0D-01,  3.3D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.794128   6 C  pz               29     -0.681030   6 C  pz        
+    32      0.508161   6 C  py               17     -0.475353   2 C  py        
+    28     -0.439820   6 C  py               14      0.389875   2 C  pz        
+    18     -0.343645   2 C  pz               48     -0.337585  10 C  pz        
+    13      0.296604   2 C  py               49      0.273145  11 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.495220D-01
+              MO Center=  4.0D-01, -1.4D-01,  1.4D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.865552   2 C  px               47      0.657688  10 C  py        
+    17      0.640174   2 C  py               30     -0.638346   6 C  s         
+     8      0.622951   1 C  py               13     -0.571517   2 C  py        
+    34      0.499730   7 H  s                48     -0.475626  10 C  pz        
+     6      0.362833   1 C  s                 9     -0.360127   1 C  pz        
+
+ Vector   36  Occ=0.000000D+00  E= 8.515914D-01
+              MO Center=  8.4D-01, -4.5D-01,  4.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.727617   1 C  px               36     -0.638014   8 H  s         
+    17      0.619258   2 C  py               12     -0.572417   2 C  px        
+    30      0.520789   6 C  s                31      0.444503   6 C  px        
+    16      0.435269   2 C  px               34     -0.414846   7 H  s         
+    27     -0.400009   6 C  px               46      0.366985  10 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.929709D-01
+              MO Center= -1.5D-01, -2.2D-01,  1.0D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.503213   2 C  px               18      1.403446   2 C  pz        
+    30     -1.332861   6 C  s                46     -1.004279  10 C  px        
+     9     -0.959922   1 C  pz               45      0.872686  10 C  s         
+    17     -0.855712   2 C  py                6      0.694146   1 C  s         
+     7     -0.605754   1 C  px               24      0.548796   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.289108D-01
+              MO Center= -1.8D-01, -9.4D-02, -5.2D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.088575  10 C  pz                8      1.075202   1 C  py        
+    17     -1.024296   2 C  py                9      0.996607   1 C  pz        
+    18     -0.878566   2 C  pz               16      0.801396   2 C  px        
+    47      0.706344  10 C  py               22     -0.669956   4 H  s         
+    50     -0.608820  11 H  s                46     -0.563410  10 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 9.759158D-01
+              MO Center= -6.0D-01,  1.6D-01, -3.4D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.014389   2 C  px               30     -0.743509   6 C  s         
+    46     -0.599175  10 C  px               19      0.520799   3 H  s         
+    38      0.522954   9 H  s                21      0.491424   4 H  s         
+    49      0.466536  11 H  s                18      0.454237   2 C  pz        
+    20     -0.410694   3 H  s                50     -0.408669  11 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.962682D-01
+              MO Center=  1.0D-01, -4.5D-02, -1.6D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.392389  10 C  px               17     -1.073921   2 C  py        
+    52     -0.856770  12 H  s                 8      0.839667   1 C  py        
+    16     -0.803402   2 C  px                9     -0.781119   1 C  pz        
+    24      0.770393   5 H  s                 6     -0.750497   1 C  s         
+    37     -0.733834   8 H  s                45      0.708496  10 C  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.040972D+00
+              MO Center= -7.9D-01,  1.1D-01, -3.3D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.758604   3 H  s                18      0.703313   2 C  pz        
+    19     -0.622696   3 H  s                22     -0.623387   4 H  s         
+    39      0.600628   9 H  s                50     -0.582529  11 H  s         
+    21      0.569098   4 H  s                49      0.525901  11 H  s         
+    38     -0.513330   9 H  s                 5     -0.397183   1 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.055454D+00
+              MO Center=  9.2D-01, -5.3D-01,  5.1D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.480326   6 C  py               35      1.327990   7 H  s         
+    37     -1.326870   8 H  s                31      0.997628   6 C  px        
+    46     -0.747646  10 C  px               28     -0.719818   6 C  py        
+    33     -0.627051   6 C  pz               22      0.548395   4 H  s         
+     8     -0.533320   1 C  py               27     -0.495411   6 C  px        
+
+ Vector   43  Occ=0.000000D+00  E= 1.077939D+00
+              MO Center= -8.8D-01,  4.4D-01, -6.1D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.060582   9 H  s                20     -0.935950   3 H  s         
+    50     -0.939547  11 H  s                22      0.890035   4 H  s         
+    38     -0.656054   9 H  s                48      0.586147  10 C  pz        
+    49      0.587686  11 H  s                 9     -0.568821   1 C  pz        
+    19      0.540882   3 H  s                21     -0.543233   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.091131D+00
+              MO Center= -3.6D-01, -5.7D-01,  2.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.925025   5 H  s                24     -0.738076   5 H  s         
+    17     -0.632229   2 C  py               51     -0.591830  12 H  s         
+    32     -0.562003   6 C  py               46      0.516010  10 C  px        
+     7     -0.470687   1 C  px               31     -0.451288   6 C  px        
+    45      0.389355  10 C  s                18      0.344146   2 C  pz        
+
+ Vector   45  Occ=0.000000D+00  E= 1.115514D+00
+              MO Center=  4.9D-01,  1.5D-01, -2.8D-02, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.954521  12 H  s                51     -0.878839  12 H  s         
+    24      0.872442   5 H  s                35     -0.634309   7 H  s         
+    23     -0.608414   5 H  s                37     -0.578865   8 H  s         
+    31      0.531688   6 C  px               30      0.437937   6 C  s         
+    32     -0.431186   6 C  py                6     -0.426697   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.149515D+00
+              MO Center= -5.7D-01,  4.0D-01, -4.0D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.904831  12 H  s                47     -0.839954  10 C  py        
+     8     -0.769117   1 C  py               24     -0.740308   5 H  s         
+    46     -0.673316  10 C  px                6      0.586387   1 C  s         
+    45     -0.535110  10 C  s                38     -0.517960   9 H  s         
+    49     -0.516641  11 H  s                50      0.517247  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.168767D+00
+              MO Center=  2.3D-01, -2.5D-01,  2.1D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.778630   2 C  px               30     -1.694492   6 C  s         
+    31      1.505334   6 C  px               17     -1.391576   2 C  py        
+    18      1.325396   2 C  pz               35     -0.752273   7 H  s         
+    37     -0.737393   8 H  s                45      0.735663  10 C  s         
+    12     -0.667914   2 C  px               15      0.653578   2 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.423882D+00
+              MO Center=  4.8D-01, -3.1D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.277556   6 C  s                26     -1.243253   6 C  s         
+    11     -0.935137   2 C  s                15      0.929304   2 C  s         
+    16     -0.835955   2 C  px               37     -0.629632   8 H  s         
+    35     -0.599758   7 H  s                45      0.587902  10 C  s         
+     2     -0.551630   1 C  s                41     -0.546296  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.527505D+00
+              MO Center=  6.7D-01, -4.2D-01,  3.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.163789   2 C  py               16      2.310866   2 C  px        
+    32     -2.254527   6 C  py               45     -1.590867  10 C  s         
+    31     -1.512408   6 C  px               18     -1.376338   2 C  pz        
+     6      1.363139   1 C  s                33      1.022006   6 C  pz        
+     7      0.879935   1 C  px               35     -0.800418   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.752786D+00
+              MO Center=  4.4D-01, -2.7D-01,  1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.803235   6 C  s                 6     -2.123750   1 C  s         
+    16     -1.876617   2 C  px               15     -1.773500   2 C  s         
+    45     -1.775244  10 C  s                26     -1.315139   6 C  s         
+     2      0.960685   1 C  s                41      0.945000  10 C  s         
+    31     -0.923691   6 C  px               11      0.701026   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.910350D+00
+              MO Center=  7.7D-02, -6.1D-02,  2.5D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.096907   2 C  s                45     -2.839817  10 C  s         
+     6     -2.523533   1 C  s                30     -2.301689   6 C  s         
+    11     -1.636293   2 C  s                41      1.011202  10 C  s         
+     2      0.867615   1 C  s                31      0.670624   6 C  px        
+     7     -0.596993   1 C  px               47      0.528811  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.044851D+00
+              MO Center= -5.5D-01,  1.2D-01, -2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.216625   1 C  s                45     -4.053102  10 C  s         
+    17      2.310717   2 C  py               16      1.650862   2 C  px        
+     2     -1.518680   1 C  s                41      1.467879  10 C  s         
+    18     -0.976810   2 C  pz               32     -0.846569   6 C  py        
+    47      0.794691  10 C  py                7      0.782521   1 C  px        
+
+
+ center of mass
+ --------------
+ x =   0.16375828 y =  -0.23270859 z =   0.09477745
+
+ moments of inertia (a.u.)
+ ------------------
+         209.371706548706         -24.129853515811         -23.013749913484
+         -24.129853515811         247.258493146662          75.091651622049
+         -23.013749913484          75.091651622049         337.323537550398
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.171623     -2.099451     -2.099451      4.027280
+     1   0 1 0      0.057487      3.517343      3.517343     -6.977200
+     1   0 0 1     -0.092773     -1.223773     -1.223773      2.354774
+
+     2   2 0 0    -19.035234    -70.723001    -70.723001    122.410768
+     2   1 1 0      0.423424     -7.433840     -7.433840     15.291103
+     2   1 0 1      0.131089     -6.996234     -6.996234     14.123557
+     2   0 2 0    -19.480212    -59.893647    -59.893647    100.307082
+     2   0 1 1     -0.655578     23.617417     23.617417    -47.890412
+     2   0 0 2    -20.457630    -31.115993    -31.115993     41.774356
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.236165  -1.556064   0.349080    0.008232   0.004459  -0.003397
+   2 C       0.308347  -0.299598   0.211528   -0.003568  -0.000944  -0.000694
+   3 H      -2.973284  -2.038046  -1.536050   -0.003231  -0.001581   0.000238
+   4 H      -3.643889  -0.300326   1.220533   -0.001220  -0.000350  -0.000466
+   5 H      -2.160831  -3.300628   1.454652   -0.000380   0.000485  -0.000752
+   6 C       2.409119  -1.281717   1.163352   -0.001234   0.005403  -0.005795
+   7 H       2.357152  -3.042985   2.190703   -0.003298   0.004679  -0.001874
+   8 H       4.213813  -0.338844   0.961219   -0.001761   0.000138  -0.001375
+   9 H      -0.193830   1.637117  -3.172509   -0.000024  -0.009284   0.001202
+  10 C       0.379084   2.127065  -1.230051    0.008704  -0.000967   0.011526
+  11 H      -0.981657   3.483691  -0.456491    0.000764  -0.001497   0.001739
+  12 H       2.247488   2.984707  -1.270742   -0.002985  -0.000542  -0.000352
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   6 energy=       -156.371289
+ string: running bead                     7
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     76.5
+   Time prior to 1st pass:     76.5
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3718017568 -2.76D+02  7.88D-04  1.46D-03    76.5
+ d= 0,ls=0.0,diis     2   -156.3719360213 -1.34D-04  4.49D-04  5.87D-04    76.6
+ d= 0,ls=0.0,diis     3   -156.3719970742 -6.11D-05  1.77D-04  1.06D-04    76.6
+ d= 0,ls=0.0,diis     4   -156.3720084989 -1.14D-05  5.55D-05  1.78D-05    76.6
+ d= 0,ls=0.0,diis     5   -156.3720108284 -2.33D-06  4.10D-06  5.59D-08    76.7
+ d= 0,ls=0.0,diis     6   -156.3720108357 -7.27D-09  1.65D-06  6.06D-09    76.7
+
+
+         Total DFT energy =     -156.372010835674
+      One electron energy =     -446.029088016722
+           Coulomb energy =      194.288577665426
+    Exchange-Corr. energy =      -24.608048700329
+ Nuclear repulsion energy =      119.976548215951
+
+ Numeric. integr. density =       32.000017423643
+
+     Total iterative time =      0.3s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012671D+01
+              MO Center=  1.6D-01, -1.6D-01,  1.0D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985279   2 C  s                11      0.110156   2 C  s         
+    15     -0.096578   2 C  s                30      0.033866   6 C  s         
+     1     -0.028239   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011361D+01
+              MO Center= -1.2D+00, -8.1D-01,  1.8D-01, r^2= 7.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.982520   1 C  s                 2      0.112286   1 C  s         
+     6     -0.095102   1 C  s                40     -0.082838  10 C  s         
+    10      0.025846   2 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011047D+01
+              MO Center=  1.9D-01,  1.1D+00, -6.5D-01, r^2= 7.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.982495  10 C  s                41      0.112083  10 C  s         
+    45     -0.094218  10 C  s                 1      0.081449   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009907D+01
+              MO Center=  1.3D+00, -6.8D-01,  6.2D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985139   6 C  s                26      0.106602   6 C  s         
+    30     -0.081933   6 C  s                15      0.025724   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.075272D-01
+              MO Center=  1.2D-01, -1.2D-01,  4.8D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.333056   2 C  s                45      0.242928  10 C  s         
+     6      0.232936   1 C  s                30      0.194835   6 C  s         
+    11      0.172811   2 C  s                10     -0.163238   2 C  s         
+    26      0.112705   6 C  s                25     -0.102034   6 C  s         
+    40     -0.102079  10 C  s                41      0.101348  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.915702D-01
+              MO Center= -5.3D-01, -2.0D-02, -1.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.492493   1 C  s                45     -0.427933  10 C  s         
+     1     -0.161509   1 C  s                 2      0.152956   1 C  s         
+    40      0.139891  10 C  s                41     -0.131798  10 C  s         
+    13     -0.106665   2 C  py               23      0.098134   5 H  s         
+    12     -0.093975   2 C  px               19      0.090736   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.792788D-01
+              MO Center=  4.6D-01, -1.6D-01,  1.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.415812   6 C  s                45     -0.333601  10 C  s         
+     6     -0.241528   1 C  s                26      0.172880   6 C  s         
+    25     -0.164288   6 C  s                12      0.156992   2 C  px        
+    40      0.108750  10 C  s                41     -0.104180  10 C  s         
+    34      0.096976   7 H  s                36      0.093341   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.203401D-01
+              MO Center=  4.3D-01, -2.7D-01,  2.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.465525   2 C  s                30     -0.279665   6 C  s         
+    45     -0.195060  10 C  s                 6     -0.187713   1 C  s         
+    27     -0.176431   6 C  px                3      0.147144   1 C  px        
+    43     -0.143418  10 C  py               11      0.138062   2 C  s         
+    10     -0.133786   2 C  s                36     -0.127166   8 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.540909D-01
+              MO Center=  4.4D-01, -2.8D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.224954   6 C  py                3     -0.170878   1 C  px        
+    34     -0.158558   7 H  s                13      0.147574   2 C  py        
+    32      0.142190   6 C  py               12      0.137616   2 C  px        
+    42      0.131552  10 C  px               36      0.128019   8 H  s         
+    35     -0.125659   7 H  s                27      0.115150   6 C  px        
+
+ Vector   10  Occ=2.000000D+00  E=-4.452490D-01
+              MO Center=  2.3D-01, -1.5D-01,  9.5D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      0.203045   6 C  px                4      0.191001   1 C  py        
+    42     -0.184073  10 C  px               12     -0.177209   2 C  px        
+    51     -0.150092  12 H  s                23     -0.147310   5 H  s         
+    30      0.137749   6 C  s                 8      0.136584   1 C  py        
+    46     -0.135087  10 C  px               43     -0.127643  10 C  py        
+
+ Vector   11  Occ=2.000000D+00  E=-4.317072D-01
+              MO Center= -5.3D-01,  2.1D-01, -3.0D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.218362  10 C  pz                5      0.199798   1 C  pz        
+    48      0.159979  10 C  pz                9      0.147568   1 C  pz        
+    38     -0.146820   9 H  s                14      0.135161   2 C  pz        
+    21      0.134382   4 H  s                39     -0.134889   9 H  s         
+    49      0.132522  11 H  s                 4      0.130377   1 C  py        
+
+ Vector   12  Occ=2.000000D+00  E=-3.835207D-01
+              MO Center= -7.7D-01,  1.9D-01, -3.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.252124   1 C  pz               44     -0.219581  10 C  pz        
+     9      0.203075   1 C  pz               48     -0.177033  10 C  pz        
+    19     -0.173833   3 H  s                20     -0.160687   3 H  s         
+    49     -0.159977  11 H  s                21      0.155537   4 H  s         
+    38      0.153526   9 H  s                43     -0.146661  10 C  py        
+
+ Vector   13  Occ=2.000000D+00  E=-3.695065D-01
+              MO Center= -2.4D-01, -4.6D-01,  1.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.213363   1 C  py               23     -0.199421   5 H  s         
+    24     -0.188781   5 H  s                42      0.183338  10 C  px        
+     8      0.172418   1 C  py               27     -0.156715   6 C  px        
+     5     -0.152112   1 C  pz               46      0.141340  10 C  px        
+    51      0.134857  12 H  s                 3     -0.133713   1 C  px        
+
+ Vector   14  Occ=2.000000D+00  E=-3.633914D-01
+              MO Center=  1.3D-01,  3.2D-01, -1.9D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.245806   2 C  px               42     -0.240151  10 C  px        
+     3     -0.205018   1 C  px               46     -0.202427  10 C  px        
+    27     -0.186672   6 C  px               51     -0.160592  12 H  s         
+     7     -0.156565   1 C  px               16      0.156025   2 C  px        
+    52     -0.156386  12 H  s                39      0.125847   9 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.366282D-01
+              MO Center=  3.2D-01, -2.3D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.247055   2 C  py               43     -0.228302  10 C  py        
+    47     -0.174484  10 C  py                3     -0.173457   1 C  px        
+    17      0.168665   2 C  py               35      0.169444   7 H  s         
+    28     -0.161170   6 C  py                4     -0.154344   1 C  py        
+    34      0.153950   7 H  s                44      0.148352  10 C  pz        
+
+ Vector   16  Occ=2.000000D+00  E=-2.413101D-01
+              MO Center=  5.8D-01, -3.5D-01,  2.8D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.322734   6 C  pz               29      0.297627   6 C  pz        
+    18      0.269745   2 C  pz               14      0.265911   2 C  pz        
+    32      0.189814   6 C  py               28      0.176924   6 C  py        
+    17      0.146993   2 C  py               13      0.145734   2 C  py        
+    39      0.134401   9 H  s                20      0.127476   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.729720D-02
+              MO Center=  5.1D-01, -3.4D-01,  2.5D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.545697   6 C  pz               18      0.528867   2 C  pz        
+    32     -0.326047   6 C  py               14      0.320644   2 C  pz        
+    17      0.302771   2 C  py               20      0.303015   3 H  s         
+    29     -0.290255   6 C  pz               39      0.271153   9 H  s         
+    22     -0.256760   4 H  s                50     -0.245337  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.192014D-01
+              MO Center= -2.4D-01,  1.3D-02, -1.2D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.249894   1 C  s                45      1.217997  10 C  s         
+    24     -0.681085   5 H  s                52     -0.663896  12 H  s         
+    30      0.652660   6 C  s                22     -0.647722   4 H  s         
+    39     -0.639477   9 H  s                20     -0.630094   3 H  s         
+    50     -0.622923  11 H  s                37     -0.526301   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.569617D-01
+              MO Center= -2.6D-01, -2.3D-02, -9.1D-02, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.818175   5 H  s                52      0.803281  12 H  s         
+    46     -0.768519  10 C  px               22     -0.674890   4 H  s         
+    39     -0.637531   9 H  s                20     -0.627226   3 H  s         
+    50     -0.598536  11 H  s                 8      0.552215   1 C  py        
+    35      0.471107   7 H  s                37      0.446516   8 H  s         
+
+ Vector   20  Occ=0.000000D+00  E= 1.684429D-01
+              MO Center=  6.6D-01, -3.4D-01,  3.1D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      1.028355   8 H  s                35     -0.907563   7 H  s         
+    32     -0.646074   6 C  py               24     -0.589921   5 H  s         
+    52      0.550524  12 H  s                 8     -0.542288   1 C  py        
+    45      0.488283  10 C  s                46     -0.471501  10 C  px        
+    31     -0.461746   6 C  px                6     -0.448573   1 C  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.834481D-01
+              MO Center= -6.5D-01,  1.3D-01, -3.2D-01, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.716287   1 C  s                45     -1.595562  10 C  s         
+    39      0.840563   9 H  s                24     -0.812317   5 H  s         
+    22     -0.786712   4 H  s                20     -0.768265   3 H  s         
+    52      0.739581  12 H  s                50      0.707854  11 H  s         
+     7     -0.289148   1 C  px               47     -0.268600  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.949337D-01
+              MO Center=  4.1D-01, -2.1D-01, -2.5D-02, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.391893   6 C  s                35     -0.884081   7 H  s         
+    37     -0.781100   8 H  s                39      0.775851   9 H  s         
+    50     -0.643552  11 H  s                 6     -0.631481   1 C  s         
+    45     -0.613128  10 C  s                48      0.567851  10 C  pz        
+    24      0.548870   5 H  s                52      0.551370  12 H  s         
+
+ Vector   23  Occ=0.000000D+00  E= 1.977885D-01
+              MO Center=  3.8D-02,  1.3D-01,  9.0D-02, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.210817   6 C  s                50      0.873932  11 H  s         
+    35     -0.759042   7 H  s                48     -0.700623  10 C  pz        
+    22      0.695295   4 H  s                45     -0.683144  10 C  s         
+    37     -0.660745   8 H  s                39     -0.650238   9 H  s         
+     9     -0.636688   1 C  pz               20     -0.598252   3 H  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.034924D-01
+              MO Center= -1.1D+00,  1.1D-01, -3.8D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.126552   3 H  s                22     -1.050902   4 H  s         
+     9      0.911709   1 C  pz               50      0.897516  11 H  s         
+    39     -0.838208   9 H  s                48     -0.682690  10 C  pz        
+     8      0.473874   1 C  py               47     -0.414388  10 C  py        
+     5      0.241203   1 C  pz                7     -0.224971   1 C  px        
+
+ Vector   25  Occ=0.000000D+00  E= 2.376492D-01
+              MO Center=  3.1D-01, -1.7D-01,  1.6D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.072311  12 H  s                24      1.034278   5 H  s         
+    46      0.870359  10 C  px               35     -0.809676   7 H  s         
+    37      0.762570   8 H  s                 8      0.598041   1 C  py        
+    50      0.528981  11 H  s                32     -0.517347   6 C  py        
+    22     -0.501166   4 H  s                 7     -0.495623   1 C  px        
+
+ Vector   26  Occ=0.000000D+00  E= 2.576614D-01
+              MO Center= -2.1D-01,  2.0D-02, -1.2D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.957077   2 C  s                45     -1.161503  10 C  s         
+     6     -1.064843   1 C  s                47      0.998153  10 C  py        
+     7     -0.950572   1 C  px               30     -0.761203   6 C  s         
+     8     -0.594068   1 C  py               16     -0.582283   2 C  px        
+    48     -0.457646  10 C  pz               18     -0.322558   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.497430D-01
+              MO Center=  2.3D-01, -1.6D-01,  9.5D-02, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.860012   2 C  py               16      1.380933   2 C  px        
+     7      1.358924   1 C  px               45     -1.215625  10 C  s         
+    32     -1.194282   6 C  py                6      1.187942   1 C  s         
+    47      1.156504  10 C  py               37      1.124123   8 H  s         
+    35     -1.092111   7 H  s                18     -0.798557   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.371741D-01
+              MO Center=  1.1D+00, -5.7D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.927745   6 C  s                16     -2.601560   2 C  px        
+    31     -2.443187   6 C  px               15     -2.311322   2 C  s         
+    17      1.242278   2 C  py               18     -1.246000   2 C  pz        
+    32      1.103971   6 C  py               33     -1.108249   6 C  pz        
+     8     -0.857364   1 C  py               46      0.846997  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.510835D-01
+              MO Center= -3.9D-01,  9.2D-02, -1.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.604035  10 C  px                8      0.566762   1 C  py        
+     4     -0.458345   1 C  py               42      0.452233  10 C  px        
+    23      0.367334   5 H  s                51      0.363954  12 H  s         
+     9     -0.354011   1 C  pz               47     -0.336593  10 C  py        
+    15     -0.314589   2 C  s                27     -0.291160   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.925742D-01
+              MO Center= -2.3D-01, -4.3D-01,  1.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.016109   1 C  px                3     -0.665754   1 C  px        
+    32     -0.553362   6 C  py               16      0.473742   2 C  px        
+    31     -0.453304   6 C  px               46     -0.448325  10 C  px        
+    47      0.392430  10 C  py               48     -0.346172  10 C  pz        
+    36      0.313217   8 H  s                34     -0.299870   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.026422D-01
+              MO Center=  3.8D-01, -2.4D-01,  1.6D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.580469   6 C  pz                9      0.534412   1 C  pz        
+    33      0.521581   6 C  pz               47      0.484753  10 C  py        
+    14     -0.452188   2 C  pz               48      0.396134  10 C  pz        
+     5     -0.276970   1 C  pz               13     -0.274823   2 C  py        
+    28     -0.266228   6 C  py               43     -0.257719  10 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.179308D-01
+              MO Center=  1.5D-01,  3.0D-01, -1.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.882007  10 C  py               16      0.826444   2 C  px        
+    15     -0.604539   2 C  s                43      0.601918  10 C  py        
+     7      0.589404   1 C  px                8      0.566537   1 C  py        
+    48      0.568846  10 C  pz               30     -0.522974   6 C  s         
+    18      0.453443   2 C  pz               17     -0.440147   2 C  py        
+
+ Vector   33  Occ=0.000000D+00  E= 7.684098D-01
+              MO Center= -3.4D-01,  1.0D-01, -1.4D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.905963  10 C  pz                9     -0.823006   1 C  pz        
+    44     -0.554958  10 C  pz               47      0.544470  10 C  py        
+     8     -0.538056   1 C  py                5      0.491526   1 C  pz        
+    19     -0.337509   3 H  s                21      0.329037   4 H  s         
+    38      0.313241   9 H  s                 4      0.306184   1 C  py        
+
+ Vector   34  Occ=0.000000D+00  E= 8.172984D-01
+              MO Center=  7.1D-01, -3.2D-01,  3.3D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.812235   6 C  pz               29     -0.697016   6 C  pz        
+    32      0.499584   6 C  py               28     -0.432311   6 C  py        
+    17     -0.425150   2 C  py               14      0.402943   2 C  pz        
+    18     -0.402596   2 C  pz               48     -0.300288  10 C  pz        
+    13      0.289891   2 C  py               49      0.273419  11 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.489656D-01
+              MO Center=  4.2D-02, -6.0D-04, -3.2D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.894150   2 C  px               17      0.878450   2 C  py        
+    47      0.758229  10 C  py                8      0.619847   1 C  py        
+    13     -0.604047   2 C  py                7      0.600832   1 C  px        
+    48     -0.501304  10 C  pz               51     -0.410361  12 H  s         
+    23      0.373961   5 H  s                12     -0.365705   2 C  px        
+
+ Vector   36  Occ=0.000000D+00  E= 8.506893D-01
+              MO Center=  1.2D+00, -6.4D-01,  6.0D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.692654   6 C  s                36     -0.670328   8 H  s         
+    34     -0.578742   7 H  s                 7      0.542052   1 C  px        
+    31      0.523213   6 C  px               27     -0.468681   6 C  px        
+    12     -0.459970   2 C  px               46      0.405893  10 C  px        
+    33      0.332868   6 C  pz               17      0.309160   2 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.951972D-01
+              MO Center= -1.5D-01, -1.7D-01,  5.7D-02, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.620568   2 C  px               30     -1.404955   6 C  s         
+    18      1.305729   2 C  pz               46     -1.063408  10 C  px        
+     9     -0.906247   1 C  pz               17     -0.876807   2 C  py        
+    45      0.871782  10 C  s                 6      0.727059   1 C  s         
+     8      0.629082   1 C  py                7     -0.608657   1 C  px        
+
+ Vector   38  Occ=0.000000D+00  E= 9.288936D-01
+              MO Center= -1.7D-01, -8.3D-02, -5.8D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.122089  10 C  pz                9      1.068947   1 C  pz        
+     8      1.006366   1 C  py               18     -0.979597   2 C  pz        
+    17     -0.954531   2 C  py               47      0.720929  10 C  py        
+    16      0.677238   2 C  px               22     -0.646959   4 H  s         
+    50     -0.594055  11 H  s                46     -0.494649  10 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 9.740938D-01
+              MO Center= -5.9D-01,  1.7D-01, -3.3D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.003615   2 C  px               30     -0.733838   6 C  s         
+    46     -0.592868  10 C  px               38      0.520596   9 H  s         
+    19      0.511444   3 H  s                21      0.492620   4 H  s         
+    49      0.472786  11 H  s                18      0.432069   2 C  pz        
+    50     -0.407146  11 H  s                39     -0.395056   9 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.958014D-01
+              MO Center=  9.3D-02, -6.9D-02, -3.4D-03, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.375357  10 C  px               17     -1.074526   2 C  py        
+     8      0.861566   1 C  py               52     -0.839016  12 H  s         
+    16     -0.780025   2 C  px               24      0.775838   5 H  s         
+     9     -0.762006   1 C  pz                6     -0.737484   1 C  s         
+    37     -0.729688   8 H  s                45      0.708198  10 C  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.040996D+00
+              MO Center= -7.8D-01,  1.5D-01, -3.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.726770   3 H  s                18      0.703005   2 C  pz        
+    22     -0.629756   4 H  s                39      0.614766   9 H  s         
+    19     -0.608799   3 H  s                50     -0.599517  11 H  s         
+    21      0.569840   4 H  s                49      0.536810  11 H  s         
+    38     -0.529794   9 H  s                14     -0.384866   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.054607D+00
+              MO Center=  9.4D-01, -5.4D-01,  5.0D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.478076   6 C  py               35      1.332863   7 H  s         
+    37     -1.326748   8 H  s                31      0.997348   6 C  px        
+    46     -0.736277  10 C  px               28     -0.721322   6 C  py        
+    33     -0.634237   6 C  pz                8     -0.521065   1 C  py        
+    22      0.501411   4 H  s                24     -0.499880   5 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.076555D+00
+              MO Center= -9.3D-01,  4.3D-01, -5.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.032045   9 H  s                50      0.951502  11 H  s         
+    20      0.945377   3 H  s                22     -0.912870   4 H  s         
+    38      0.636196   9 H  s                48     -0.587748  10 C  pz        
+    49     -0.587904  11 H  s                 9      0.571990   1 C  pz        
+    19     -0.556815   3 H  s                21      0.555257   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.090603D+00
+              MO Center= -3.2D-01, -5.1D-01,  1.9D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.907912   5 H  s                24     -0.717455   5 H  s         
+    17     -0.625655   2 C  py               51     -0.613733  12 H  s         
+    32     -0.573344   6 C  py               46      0.512331  10 C  px        
+     7     -0.466527   1 C  px               31     -0.452008   6 C  px        
+    45      0.380022  10 C  s                52      0.370625  12 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.114126D+00
+              MO Center=  4.9D-01,  1.2D-01, -1.4D-02, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.968839  12 H  s                24      0.873655   5 H  s         
+    51     -0.870595  12 H  s                35     -0.633616   7 H  s         
+    23     -0.626144   5 H  s                37     -0.591898   8 H  s         
+    31      0.554971   6 C  px               30      0.425285   6 C  s         
+    32     -0.413944   6 C  py                6     -0.404493   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.147788D+00
+              MO Center= -6.1D-01,  3.6D-01, -3.9D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.888575  12 H  s                 8     -0.797153   1 C  py        
+    47     -0.800971  10 C  py               24     -0.759338   5 H  s         
+    46     -0.669814  10 C  px                6      0.570924   1 C  s         
+    45     -0.557538  10 C  s                38     -0.505522   9 H  s         
+    49     -0.506663  11 H  s                50      0.498055  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.168739D+00
+              MO Center=  2.5D-01, -2.3D-01,  1.8D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.782914   2 C  px               30     -1.694937   6 C  s         
+    31      1.491710   6 C  px               17     -1.378634   2 C  py        
+    18      1.343238   2 C  pz               35     -0.744803   7 H  s         
+    37     -0.743631   8 H  s                45      0.708060  10 C  s         
+     6      0.668700   1 C  s                12     -0.669824   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.423018D+00
+              MO Center=  4.8D-01, -3.1D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.270863   6 C  s                26     -1.242545   6 C  s         
+    11     -0.935309   2 C  s                15      0.928966   2 C  s         
+    16     -0.822363   2 C  px               37     -0.626320   8 H  s         
+    35     -0.600391   7 H  s                45      0.578540  10 C  s         
+     2     -0.550049   1 C  s                41     -0.547534  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.526339D+00
+              MO Center=  6.7D-01, -4.1D-01,  3.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.159255   2 C  py               16      2.286895   2 C  px        
+    32     -2.239973   6 C  py               45     -1.548588  10 C  s         
+    31     -1.514364   6 C  px               18     -1.381316   2 C  pz        
+     6      1.371085   1 C  s                33      1.012504   6 C  pz        
+     7      0.881826   1 C  px               35     -0.786672   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.750815D+00
+              MO Center=  4.4D-01, -2.7D-01,  2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.806871   6 C  s                 6     -2.072551   1 C  s         
+    16     -1.837213   2 C  px               15     -1.790021   2 C  s         
+    45     -1.798693  10 C  s                26     -1.318603   6 C  s         
+     2      0.954459   1 C  s                31     -0.942830   6 C  px        
+    41      0.942132  10 C  s                18     -0.725851   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.911425D+00
+              MO Center=  6.2D-02, -7.4D-02,  2.1D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.065041   2 C  s                45     -2.798620  10 C  s         
+     6     -2.578714   1 C  s                30     -2.268341   6 C  s         
+    11     -1.632940   2 C  s                41      0.997301  10 C  s         
+     2      0.892892   1 C  s                31      0.653931   6 C  px        
+     7     -0.604816   1 C  px               47      0.512113  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.042257D+00
+              MO Center= -5.4D-01,  1.3D-01, -2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.177072   1 C  s                45     -4.069568  10 C  s         
+    17      2.311179   2 C  py               16      1.634915   2 C  px        
+     2     -1.509614   1 C  s                41      1.474603  10 C  s         
+    18     -0.993402   2 C  pz               32     -0.855240   6 C  py        
+    47      0.785705  10 C  py                7      0.775768   1 C  px        
+
+
+ center of mass
+ --------------
+ x =   0.16285423 y =  -0.23290789 z =   0.08648467
+
+ moments of inertia (a.u.)
+ ------------------
+         210.913254120759         -24.032957418292         -23.229192714428
+         -24.032957418292         247.958307612246          76.019353291996
+         -23.229192714428          76.019353291996         337.746952779752
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.170252     -2.081851     -2.081851      3.993451
+     1   0 1 0      0.061777      3.511781      3.511781     -6.961785
+     1   0 0 1     -0.089010     -1.100071     -1.100071      2.111132
+
+     2   2 0 0    -19.045605    -70.659097    -70.659097    122.272589
+     2   1 1 0      0.404872     -7.404932     -7.404932     15.214736
+     2   1 0 1      0.150893     -7.046071     -7.046071     14.243035
+     2   0 2 0    -19.475422    -60.112676    -60.112676    100.749929
+     2   0 1 1     -0.692413     23.880411     23.880411    -48.453234
+     2   0 0 2    -20.439666    -31.385186    -31.385186     42.330707
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.234805  -1.561024   0.347760    0.007776   0.004129  -0.002922
+   2 C       0.311484  -0.303486   0.193075   -0.003091  -0.001047  -0.000399
+   3 H      -2.983623  -2.027160  -1.537095   -0.002837  -0.001403  -0.000157
+   4 H      -3.632562  -0.306830   1.241093   -0.001485   0.000021  -0.000067
+   5 H      -2.151501  -3.313838   1.443324   -0.000405  -0.000134  -0.000286
+   6 C       2.407911  -1.281100   1.165515   -0.001061   0.004955  -0.004776
+   7 H       2.355995  -3.043767   2.196353   -0.002732   0.003510  -0.001493
+   8 H       4.216170  -0.341539   0.972733   -0.001461   0.000025  -0.001071
+   9 H      -0.232966   1.689575  -3.195603   -0.000746  -0.007127  -0.000299
+  10 C       0.373010   2.130809  -1.249289    0.008414  -0.001315   0.010567
+  11 H      -0.971059   3.492255  -0.449689    0.000134  -0.001088   0.001175
+  12 H       2.247400   2.978325  -1.302347   -0.002507  -0.000526  -0.000273
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   7 energy=       -156.372011
+ string: running bead                     8
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     77.0
+   Time prior to 1st pass:     77.0
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3724849136 -2.76D+02  6.48D-04  1.00D-03    77.1
+ d= 0,ls=0.0,diis     2   -156.3725801729 -9.53D-05  3.63D-04  3.88D-04    77.1
+ d= 0,ls=0.0,diis     3   -156.3726203009 -4.01D-05  1.40D-04  7.11D-05    77.1
+ d= 0,ls=0.0,diis     4   -156.3726281411 -7.84D-06  4.28D-05  1.02D-05    77.2
+ d= 0,ls=0.0,diis     5   -156.3726294854 -1.34D-06  3.67D-06  4.86D-08    77.2
+ d= 0,ls=0.0,diis     6   -156.3726294913 -5.95D-09  1.40D-06  4.35D-09    77.3
+
+
+         Total DFT energy =     -156.372629491327
+      One electron energy =     -445.558602486431
+           Coulomb energy =      194.049437512971
+    Exchange-Corr. energy =      -24.600207939674
+ Nuclear repulsion energy =      119.736743421807
+
+ Numeric. integr. density =       32.000020738391
+
+     Total iterative time =      0.3s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012771D+01
+              MO Center=  1.7D-01, -1.6D-01,  9.3D-02, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985338   2 C  s                11      0.110093   2 C  s         
+    15     -0.096097   2 C  s                30      0.033659   6 C  s         
+     1     -0.026154   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011372D+01
+              MO Center= -1.2D+00, -8.0D-01,  1.7D-01, r^2= 1.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.979610   1 C  s                40     -0.112858  10 C  s         
+     2      0.112002   1 C  s                 6     -0.094859   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011144D+01
+              MO Center=  1.8D-01,  1.1D+00, -6.6D-01, r^2= 1.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.979509  10 C  s                 1      0.111529   1 C  s         
+    41      0.111600  10 C  s                45     -0.093355  10 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009993D+01
+              MO Center=  1.3D+00, -6.8D-01,  6.2D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985134   6 C  s                26      0.106553   6 C  s         
+    30     -0.081649   6 C  s                15      0.025561   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.061227D-01
+              MO Center=  1.2D-01, -1.2D-01,  4.8D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.333357   2 C  s                45      0.241387  10 C  s         
+     6      0.234719   1 C  s                30      0.196216   6 C  s         
+    11      0.172689   2 C  s                10     -0.163009   2 C  s         
+    26      0.113169   6 C  s                25     -0.102467   6 C  s         
+    40     -0.101190  10 C  s                41      0.100515  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.909536D-01
+              MO Center= -5.1D-01,  2.1D-02, -1.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.484254   1 C  s                45     -0.437842  10 C  s         
+     1     -0.158785   1 C  s                 2      0.150319   1 C  s         
+    40      0.143236  10 C  s                41     -0.135100  10 C  s         
+    13     -0.108014   2 C  py               23      0.096716   5 H  s         
+    12     -0.089282   2 C  px               51     -0.089565  12 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.789441D-01
+              MO Center=  4.4D-01, -1.9D-01,  1.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.416479   6 C  s                45     -0.322964  10 C  s         
+     6     -0.256335   1 C  s                26      0.172876   6 C  s         
+    25     -0.164199   6 C  s                12      0.158659   2 C  px        
+    40      0.105366  10 C  s                41     -0.101056  10 C  s         
+    34      0.096314   7 H  s                36      0.093893   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.204023D-01
+              MO Center=  4.3D-01, -2.8D-01,  2.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.465041   2 C  s                30     -0.280796   6 C  s         
+    45     -0.192477  10 C  s                 6     -0.187741   1 C  s         
+    27     -0.176577   6 C  px                3      0.144762   1 C  px        
+    43     -0.142630  10 C  py               11      0.138282   2 C  s         
+    10     -0.133971   2 C  s                36     -0.127068   8 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.534623D-01
+              MO Center=  4.4D-01, -2.8D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.221806   6 C  py                3     -0.172002   1 C  px        
+    34     -0.154692   7 H  s                13      0.152128   2 C  py        
+    32      0.141130   6 C  py               36      0.132600   8 H  s         
+    12      0.130824   2 C  px               42      0.127223  10 C  px        
+    27      0.124263   6 C  px               35     -0.123309   7 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.446929D-01
+              MO Center=  2.2D-01, -1.5D-01,  8.9D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      0.197863   6 C  px                4      0.192385   1 C  py        
+    42     -0.187382  10 C  px               12     -0.182555   2 C  px        
+    51     -0.150383  12 H  s                23     -0.148059   5 H  s         
+     8      0.137637   1 C  py               46     -0.137564  10 C  px        
+    30      0.134337   6 C  s                43     -0.123092  10 C  py        
+
+ Vector   11  Occ=2.000000D+00  E=-4.307132D-01
+              MO Center= -5.5D-01,  2.0D-01, -3.0D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.215676  10 C  pz                5      0.205161   1 C  pz        
+    48      0.158642  10 C  pz                9      0.151636   1 C  pz        
+    38     -0.142968   9 H  s                14      0.135981   2 C  pz        
+    21      0.135723   4 H  s                49      0.133427  11 H  s         
+    19     -0.131594   3 H  s                39     -0.131950   9 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.832714D-01
+              MO Center= -7.6D-01,  2.2D-01, -3.6D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.246315   1 C  pz               44     -0.225321  10 C  pz        
+     9      0.198296   1 C  pz               48     -0.181555  10 C  pz        
+    19     -0.169334   3 H  s                49     -0.161536  11 H  s         
+    21      0.157396   4 H  s                20     -0.156016   3 H  s         
+    38      0.155721   9 H  s                50     -0.147166  11 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.692189D-01
+              MO Center= -1.7D-01, -3.7D-01,  1.4D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.210014   1 C  py               42      0.201375  10 C  px        
+    23     -0.194988   5 H  s                24     -0.185014   5 H  s         
+     8      0.168663   1 C  py               46      0.156438  10 C  px        
+     5     -0.150486   1 C  pz               51      0.147357  12 H  s         
+    27     -0.142509   6 C  px               52      0.138694  12 H  s         
+
+ Vector   14  Occ=2.000000D+00  E=-3.638044D-01
+              MO Center=  8.1D-02,  2.3D-01, -1.6D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.242437   2 C  px               42     -0.225133  10 C  px        
+     3     -0.206260   1 C  px               27     -0.192973   6 C  px        
+    46     -0.190467  10 C  px                7     -0.158226   1 C  px        
+    16      0.153672   2 C  px               51     -0.146248  12 H  s         
+    52     -0.141372  12 H  s                39      0.124173   9 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.363245D-01
+              MO Center=  3.1D-01, -2.3D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.241399   2 C  py               43     -0.227284  10 C  py        
+     3     -0.183233   1 C  px               47     -0.174754  10 C  py        
+    17      0.165247   2 C  py               35      0.164954   7 H  s         
+    28     -0.156425   6 C  py                4     -0.153565   1 C  py        
+    34      0.150352   7 H  s                37     -0.145008   8 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.414697D-01
+              MO Center=  5.8D-01, -3.5D-01,  2.8D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.321861   6 C  pz               29      0.296971   6 C  pz        
+    18      0.267468   2 C  pz               14      0.264464   2 C  pz        
+    32      0.190293   6 C  py               28      0.176855   6 C  py        
+    17      0.150528   2 C  py               13      0.149200   2 C  py        
+    39      0.132043   9 H  s                20      0.126881   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.671077D-02
+              MO Center=  5.1D-01, -3.4D-01,  2.5D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.544535   6 C  pz               18      0.526389   2 C  pz        
+    32     -0.325232   6 C  py               14      0.319350   2 C  pz        
+    17      0.305417   2 C  py               20      0.289202   3 H  s         
+    29     -0.290600   6 C  pz               39      0.268370   9 H  s         
+    22     -0.260230   4 H  s                50     -0.251269  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.192308D-01
+              MO Center= -2.3D-01,  1.0D-02, -1.2D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.244766   1 C  s                45      1.222303  10 C  s         
+    24     -0.685382   5 H  s                52     -0.670894  12 H  s         
+    30      0.654588   6 C  s                22     -0.639239   4 H  s         
+    39     -0.634582   9 H  s                20     -0.627593   3 H  s         
+    50     -0.622471  11 H  s                37     -0.524207   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.570604D-01
+              MO Center= -2.8D-01, -2.9D-02, -9.8D-02, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.816310   5 H  s                52      0.789111  12 H  s         
+    46     -0.766633  10 C  px               22     -0.673122   4 H  s         
+    20     -0.640101   3 H  s                39     -0.641273   9 H  s         
+    50     -0.606159  11 H  s                 8      0.555496   1 C  py        
+    35      0.476739   7 H  s                 7     -0.437829   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.676417D-01
+              MO Center=  6.5D-01, -3.2D-01,  2.9D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      1.014676   8 H  s                35     -0.911427   7 H  s         
+    32     -0.640271   6 C  py               24     -0.552025   5 H  s         
+    52      0.547617  12 H  s                 8     -0.519531   1 C  py        
+    45      0.515437  10 C  s                 6     -0.484058   1 C  s         
+    46     -0.474175  10 C  px               31     -0.461507   6 C  px        
+
+ Vector   21  Occ=0.000000D+00  E= 1.829950D-01
+              MO Center= -6.3D-01,  1.4D-01, -3.1D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.691826   1 C  s                45     -1.598668  10 C  s         
+    24     -0.818714   5 H  s                39      0.813409   9 H  s         
+    22     -0.776984   4 H  s                20     -0.760937   3 H  s         
+    52      0.761950  12 H  s                50      0.715951  11 H  s         
+     7     -0.297384   1 C  px               47     -0.285918  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.950516D-01
+              MO Center=  7.7D-01, -4.3D-01,  2.1D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.630878   6 C  s                35     -1.016127   7 H  s         
+    37     -0.921868   8 H  s                45     -0.747782  10 C  s         
+     6     -0.715481   1 C  s                52      0.652877  12 H  s         
+    24      0.620909   5 H  s                39      0.601261   9 H  s         
+    50     -0.417415  11 H  s                20      0.411636   3 H  s         
+
+ Vector   23  Occ=0.000000D+00  E= 1.972041D-01
+              MO Center= -3.4D-01,  3.3D-01, -1.4D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      0.980600  11 H  s                30      0.865593   6 C  s         
+    39     -0.810458   9 H  s                48     -0.807639  10 C  pz        
+    22      0.776870   4 H  s                 9     -0.706883   1 C  pz        
+    20     -0.709113   3 H  s                35     -0.538141   7 H  s         
+    45     -0.493274  10 C  s                47     -0.492074  10 C  py        
+
+ Vector   24  Occ=0.000000D+00  E= 2.029258D-01
+              MO Center= -1.1D+00,  1.4D-01, -3.8D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.107938   3 H  s                22     -1.052275   4 H  s         
+    50      0.903653  11 H  s                 9      0.896822   1 C  pz        
+    39     -0.854628   9 H  s                48     -0.694924  10 C  pz        
+     8      0.485338   1 C  py               47     -0.419424  10 C  py        
+     5      0.237073   1 C  pz                7     -0.209747   1 C  px        
+
+ Vector   25  Occ=0.000000D+00  E= 2.369211D-01
+              MO Center=  3.0D-01, -1.7D-01,  1.4D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.071681  12 H  s                24      1.034584   5 H  s         
+    46      0.873202  10 C  px               35     -0.790673   7 H  s         
+    37      0.762830   8 H  s                 8      0.591252   1 C  py        
+    50      0.514428  11 H  s                32     -0.510463   6 C  py        
+     7     -0.507279   1 C  px               22     -0.494481   4 H  s         
+
+ Vector   26  Occ=0.000000D+00  E= 2.551768D-01
+              MO Center= -2.2D-01,  2.3D-02, -1.2D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.927516   2 C  s                45     -1.139681  10 C  s         
+     6     -1.070375   1 C  s                47      0.982417  10 C  py        
+     7     -0.934708   1 C  px               30     -0.744692   6 C  s         
+     8     -0.598612   1 C  py               16     -0.584958   2 C  px        
+    48     -0.475800  10 C  pz               18     -0.311985   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.485873D-01
+              MO Center=  2.3D-01, -1.7D-01,  1.0D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.851086   2 C  py                7      1.346119   1 C  px        
+    16      1.344596   2 C  px               45     -1.191251  10 C  s         
+     6      1.173518   1 C  s                32     -1.178128   6 C  py        
+    47      1.143874  10 C  py               37      1.117979   8 H  s         
+    35     -1.094470   7 H  s                18     -0.804772   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.370337D-01
+              MO Center=  1.1D+00, -5.7D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.907032   6 C  s                16     -2.584515   2 C  px        
+    31     -2.424701   6 C  px               15     -2.318714   2 C  s         
+    18     -1.252349   2 C  pz               17      1.223308   2 C  py        
+    33     -1.134178   6 C  pz               32      1.105386   6 C  py        
+     8     -0.849334   1 C  py               46      0.837092  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.506274D-01
+              MO Center= -3.9D-01,  9.4D-02, -1.9D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.613668  10 C  px                8      0.571137   1 C  py        
+     4     -0.458755   1 C  py               42      0.458158  10 C  px        
+    23      0.365099   5 H  s                51      0.364149  12 H  s         
+     9     -0.354878   1 C  pz               47     -0.316691  10 C  py        
+    15     -0.304175   2 C  s                27     -0.289284   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.929638D-01
+              MO Center= -1.8D-01, -3.5D-01,  1.1D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.989426   1 C  px                3     -0.642314   1 C  px        
+    32     -0.566140   6 C  py               47      0.466279  10 C  py        
+    31     -0.452166   6 C  px               46     -0.434201  10 C  px        
+    16      0.426527   2 C  px               48     -0.366368  10 C  pz        
+    43     -0.327025  10 C  py               36      0.315524   8 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.025018D-01
+              MO Center=  3.7D-01, -2.5D-01,  1.6D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.568016   6 C  pz                9      0.524207   1 C  pz        
+    33      0.507159   6 C  pz               14     -0.458124   2 C  pz        
+    47      0.429400  10 C  py               48      0.425192  10 C  pz        
+    28     -0.285328   6 C  py               13     -0.281307   2 C  py        
+     5     -0.273850   1 C  pz               32      0.264333   6 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.154706D-01
+              MO Center=  9.1D-02,  2.4D-01, -1.5D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.886563  10 C  py               16      0.847439   2 C  px        
+    15     -0.642097   2 C  s                 7      0.631684   1 C  px        
+    43      0.594112  10 C  py                8      0.570307   1 C  py        
+    48      0.556164  10 C  pz               30     -0.525598   6 C  s         
+     3     -0.467399   1 C  px               18      0.461492   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.692124D-01
+              MO Center= -3.5D-01,  9.3D-02, -1.5D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.899669  10 C  pz                9      0.845981   1 C  pz        
+    44      0.544068  10 C  pz               47     -0.536339  10 C  py        
+     8      0.533111   1 C  py                5     -0.501192   1 C  pz        
+    19      0.332800   3 H  s                21     -0.327989   4 H  s         
+    38     -0.313065   9 H  s                 4     -0.306655   1 C  py        
+
+ Vector   34  Occ=0.000000D+00  E= 8.159483D-01
+              MO Center=  7.2D-01, -3.5D-01,  3.3D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.824325   6 C  pz               29     -0.709175   6 C  pz        
+    32      0.494753   6 C  py               18     -0.449996   2 C  pz        
+    28     -0.428485   6 C  py               14      0.412880   2 C  pz        
+    17     -0.377653   2 C  py               13      0.279242   2 C  py        
+    49      0.268223  11 H  s                38     -0.259710   9 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.471404D-01
+              MO Center= -3.3D-02, -1.2D-02, -4.9D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.969785   2 C  py               16      0.825013   2 C  px        
+    47      0.768122  10 C  py                7      0.727093   1 C  px        
+    13     -0.588647   2 C  py                8      0.561816   1 C  py        
+    48     -0.467145  10 C  pz               12     -0.441243   2 C  px        
+    51     -0.409851  12 H  s                18     -0.400078   2 C  pz        
+
+ Vector   36  Occ=0.000000D+00  E= 8.500980D-01
+              MO Center=  1.3D+00, -6.8D-01,  6.3D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.678510   6 C  s                36     -0.647008   8 H  s         
+    34     -0.640080   7 H  s                31      0.564223   6 C  px        
+    27     -0.471973   6 C  px                7      0.377665   1 C  px        
+    12     -0.373945   2 C  px               46      0.367230  10 C  px        
+    33      0.329124   6 C  pz               32     -0.301719   6 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.973601D-01
+              MO Center= -1.5D-01, -1.1D-01,  1.3D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.711156   2 C  px               30     -1.452206   6 C  s         
+    18      1.186101   2 C  pz               46     -1.111299  10 C  px        
+    17     -0.878860   2 C  py               45      0.855893  10 C  s         
+     9     -0.833374   1 C  pz                6      0.754171   1 C  s         
+     8      0.721764   1 C  py                7     -0.606816   1 C  px        
+
+ Vector   38  Occ=0.000000D+00  E= 9.291255D-01
+              MO Center= -1.6D-01, -6.5D-02, -6.6D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.160633  10 C  pz                9      1.136602   1 C  pz        
+    18     -1.074371   2 C  pz                8      0.925793   1 C  py        
+    17     -0.878256   2 C  py               47      0.734464  10 C  py        
+    22     -0.619684   4 H  s                50     -0.580251  11 H  s         
+    16      0.544569   2 C  px               14      0.513717   2 C  pz        
+
+ Vector   39  Occ=0.000000D+00  E= 9.721772D-01
+              MO Center= -5.8D-01,  1.9D-01, -3.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.988720   2 C  px               30     -0.731807   6 C  s         
+    46     -0.575591  10 C  px               38      0.515656   9 H  s         
+    19      0.502638   3 H  s                21      0.492900   4 H  s         
+    49      0.479162  11 H  s                18      0.426191   2 C  pz        
+    50     -0.405004  11 H  s                39     -0.396427   9 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.950569D-01
+              MO Center=  8.6D-02, -9.1D-02,  9.5D-03, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.357978  10 C  px               17     -1.071398   2 C  py        
+     8      0.883451   1 C  py               52     -0.819094  12 H  s         
+    24      0.778242   5 H  s                16     -0.760366   2 C  px        
+     9     -0.742056   1 C  pz                6     -0.724329   1 C  s         
+    37     -0.722019   8 H  s                45      0.705967  10 C  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.041221D+00
+              MO Center= -7.7D-01,  1.9D-01, -3.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.700724   2 C  pz               20      0.693350   3 H  s         
+    22     -0.632421   4 H  s                39      0.627303   9 H  s         
+    50     -0.615905  11 H  s                19     -0.592456   3 H  s         
+    21      0.569339   4 H  s                38     -0.545982   9 H  s         
+    49      0.547641  11 H  s                14     -0.387373   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053712D+00
+              MO Center=  9.5D-01, -5.5D-01,  4.9D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.469704   6 C  py               35      1.332150   7 H  s         
+    37     -1.321919   8 H  s                31      0.992821   6 C  px        
+    46     -0.730765  10 C  px               28     -0.721323   6 C  py        
+    33     -0.638723   6 C  pz                8     -0.514020   1 C  py        
+    24     -0.504096   5 H  s                27     -0.494519   6 C  px        
+
+ Vector   43  Occ=0.000000D+00  E= 1.075521D+00
+              MO Center= -9.7D-01,  4.2D-01, -5.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.003163   9 H  s                20      0.953261   3 H  s         
+    50      0.957004  11 H  s                22     -0.932536   4 H  s         
+    38      0.617275   9 H  s                48     -0.585715  10 C  pz        
+    49     -0.585816  11 H  s                 9      0.575474   1 C  pz        
+    19     -0.571003   3 H  s                21      0.566620   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.089560D+00
+              MO Center= -2.6D-01, -4.0D-01,  1.4D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.876358   5 H  s                24     -0.680939   5 H  s         
+    51     -0.651143  12 H  s                17     -0.606492   2 C  py        
+    32     -0.583308   6 C  py               46      0.504897  10 C  px        
+     7     -0.451190   1 C  px               31     -0.447044   6 C  px        
+    52      0.414395  12 H  s                45      0.361363  10 C  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.112520D+00
+              MO Center=  4.5D-01,  4.0D-02,  2.2D-02, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.969015  12 H  s                24      0.890445   5 H  s         
+    51     -0.847991  12 H  s                23     -0.660585   5 H  s         
+    35     -0.631916   7 H  s                37     -0.604626   8 H  s         
+    31      0.583461   6 C  px               30      0.417063   6 C  s         
+    32     -0.384719   6 C  py                6     -0.381372   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.145606D+00
+              MO Center= -6.4D-01,  3.3D-01, -3.8D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.876385  12 H  s                 8      0.810191   1 C  py        
+    24      0.774272   5 H  s                47      0.774299  10 C  py        
+    46      0.662895  10 C  px               45      0.564345  10 C  s         
+     6     -0.559237   1 C  s                49      0.498212  11 H  s         
+    38      0.493119   9 H  s                50     -0.484185  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.168292D+00
+              MO Center=  2.6D-01, -2.2D-01,  1.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.778853   2 C  px               30     -1.688929   6 C  s         
+    31      1.467763   6 C  px               17     -1.355582   2 C  py        
+    18      1.355648   2 C  pz               37     -0.743619   8 H  s         
+    35     -0.737113   7 H  s                45      0.689614  10 C  s         
+    15      0.684952   2 C  s                 6      0.676396   1 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.422426D+00
+              MO Center=  4.8D-01, -3.1D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.267924   6 C  s                26     -1.243171   6 C  s         
+    11     -0.934747   2 C  s                15      0.924340   2 C  s         
+    16     -0.807720   2 C  px               37     -0.622232   8 H  s         
+    35     -0.601174   7 H  s                45      0.563700  10 C  s         
+     2     -0.548089   1 C  s                41     -0.547242  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.523965D+00
+              MO Center=  6.6D-01, -4.0D-01,  3.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.148114   2 C  py               16      2.250266   2 C  px        
+    32     -2.221400   6 C  py               31     -1.512111   6 C  px        
+    45     -1.496631  10 C  s                18     -1.384450   2 C  pz        
+     6      1.376988   1 C  s                33      1.000456   6 C  pz        
+     7      0.879575   1 C  px               35     -0.770435   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.748475D+00
+              MO Center=  4.4D-01, -2.8D-01,  2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.797762   6 C  s                 6     -2.014211   1 C  s         
+    45     -1.825829  10 C  s                15     -1.802488   2 C  s         
+    16     -1.783949   2 C  px               26     -1.320060   6 C  s         
+    31     -0.959376   6 C  px                2      0.948633   1 C  s         
+    41      0.940082  10 C  s                18     -0.759238   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.912129D+00
+              MO Center=  4.8D-02, -8.4D-02,  1.5D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.024658   2 C  s                45     -2.758779  10 C  s         
+     6     -2.622705   1 C  s                30     -2.233695   6 C  s         
+    11     -1.629265   2 C  s                41      0.983928  10 C  s         
+     2      0.916908   1 C  s                31      0.631525   6 C  px        
+     7     -0.609795   1 C  px               47      0.494880  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.038791D+00
+              MO Center= -5.3D-01,  1.4D-01, -2.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.133730   1 C  s                45     -4.070872  10 C  s         
+    17      2.301221   2 C  py               16      1.614152   2 C  px        
+     2     -1.501649   1 C  s                41      1.480139  10 C  s         
+    18     -1.003695   2 C  pz               32     -0.860767   6 C  py        
+     7      0.768364   1 C  px               47      0.770648  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16098519 y =  -0.23254804 z =   0.07849812
+
+ moments of inertia (a.u.)
+ ------------------
+         212.898709402858         -23.886739175158         -23.513755455137
+         -23.886739175158         248.900893516781          77.144274034566
+         -23.513755455137          77.144274034566         338.478991750637
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.167783     -2.051530     -2.051530      3.935277
+     1   0 1 0      0.066382      3.497110      3.497110     -6.927837
+     1   0 0 1     -0.085681     -0.981040     -0.981040      1.876399
+
+     2   2 0 0    -19.065631    -70.606065    -70.606065    122.146500
+     2   1 1 0      0.379469     -7.367046     -7.367046     15.113562
+     2   1 0 1      0.171552     -7.115794     -7.115794     14.403141
+     2   0 2 0    -19.466498    -60.404629    -60.404629    101.342759
+     2   0 1 1     -0.731454     24.200110     24.200110    -49.131673
+     2   0 0 2    -20.417936    -31.711892    -31.711892     43.005848
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.235184  -1.566857   0.347231    0.006480   0.003360  -0.002233
+   2 C       0.314432  -0.306180   0.175946   -0.002288  -0.000988  -0.000148
+   3 H      -2.990606  -2.016877  -1.539078   -0.002252  -0.001128  -0.000636
+   4 H      -3.622324  -0.312986   1.260320   -0.001612   0.000444   0.000325
+   5 H      -2.141887  -3.326961   1.433587   -0.000302  -0.000720   0.000183
+   6 C       2.406344  -1.281235   1.169535   -0.000720   0.003974  -0.003487
+   7 H       2.356401  -3.045727   2.204622   -0.001994   0.002109  -0.000929
+   8 H       4.218375  -0.344250   0.986888   -0.001080   0.000005  -0.000764
+   9 H      -0.266154   1.742352  -3.220899   -0.001142  -0.004901  -0.001572
+  10 C       0.364255   2.137112  -1.271125    0.007148  -0.001292   0.008602
+  11 H      -0.962692   3.503976  -0.446115   -0.000421  -0.000437   0.000851
+  12 H       2.245087   2.975591  -1.332446   -0.001817  -0.000427  -0.000192
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   8 energy=       -156.372629
+ string: running bead                     9
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     77.6
+   Time prior to 1st pass:     77.6
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3730036088 -2.76D+02  4.13D-04  4.13D-04    77.6
+ d= 0,ls=0.0,diis     2   -156.3730445053 -4.09D-05  2.28D-04  1.53D-04    77.7
+ d= 0,ls=0.0,diis     3   -156.3730601895 -1.57D-05  8.59D-05  2.91D-05    77.7
+ d= 0,ls=0.0,diis     4   -156.3730634698 -3.28D-06  2.55D-05  3.49D-06    77.7
+ d= 0,ls=0.0,diis     5   -156.3730639272 -4.57D-07  2.63D-06  2.71D-08    77.8
+
+
+         Total DFT energy =     -156.373063927197
+      One electron energy =     -445.018270158139
+           Coulomb energy =      193.775848471155
+    Exchange-Corr. energy =      -24.592373372109
+ Nuclear repulsion energy =      119.461731131895
+
+ Numeric. integr. density =       32.000008781723
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012887D+01
+              MO Center=  1.7D-01, -1.6D-01,  8.5D-02, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985415   2 C  s                11      0.110019   2 C  s         
+    15     -0.095494   2 C  s                30      0.033404   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011366D+01
+              MO Center= -1.1D+00, -7.5D-01,  1.5D-01, r^2= 2.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.965506   1 C  s                40     -0.201166  10 C  s         
+     2      0.110582   1 C  s                 6     -0.094019   1 C  s         
+    45      0.027215  10 C  s                41     -0.025179  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011238D+01
+              MO Center=  1.3D-01,  1.1D+00, -6.5D-01, r^2= 2.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.965265  10 C  s                 1      0.199928   1 C  s         
+    41      0.109703  10 C  s                45     -0.090933  10 C  s         
+    10      0.025571   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010085D+01
+              MO Center=  1.3D+00, -6.8D-01,  6.2D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985125   6 C  s                26      0.106495   6 C  s         
+    30     -0.081298   6 C  s                15      0.025367   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.044427D-01
+              MO Center=  1.2D-01, -1.3D-01,  4.9D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.333491   2 C  s                45      0.240025  10 C  s         
+     6      0.236823   1 C  s                30      0.197786   6 C  s         
+    11      0.172375   2 C  s                10     -0.162636   2 C  s         
+    26      0.113619   6 C  s                25     -0.102892   6 C  s         
+    40     -0.100266  10 C  s                41      0.099612  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.903881D-01
+              MO Center= -4.8D-01,  7.1D-02, -2.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.474063   1 C  s                45     -0.449231  10 C  s         
+     1     -0.155408   1 C  s                 2      0.147037   1 C  s         
+    40      0.147093  10 C  s                41     -0.138900  10 C  s         
+    13     -0.109275   2 C  py               23      0.095054   5 H  s         
+    51     -0.091491  12 H  s                19      0.086958   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.785732D-01
+              MO Center=  4.1D-01, -2.2D-01,  1.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.416905   6 C  s                45     -0.309546  10 C  s         
+     6     -0.273543   1 C  s                26      0.172807   6 C  s         
+    25     -0.164038   6 C  s                12      0.160360   2 C  px        
+    40      0.101096  10 C  s                41     -0.097104  10 C  s         
+    34      0.095575   7 H  s                36      0.094445   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.204429D-01
+              MO Center=  4.4D-01, -2.9D-01,  2.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.464609   2 C  s                30     -0.282047   6 C  s         
+    45     -0.189393  10 C  s                 6     -0.187371   1 C  s         
+    27     -0.176753   6 C  px                3      0.141931   1 C  px        
+    43     -0.141589  10 C  py               11      0.138545   2 C  s         
+    10     -0.134233   2 C  s                36     -0.126868   8 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.526281D-01
+              MO Center=  4.4D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.217662   6 C  py                3     -0.172840   1 C  px        
+    13      0.157150   2 C  py               34     -0.149764   7 H  s         
+    32      0.139567   6 C  py               36      0.138128   8 H  s         
+    27      0.135252   6 C  px               12      0.122112   2 C  px        
+    42      0.121237  10 C  px               35     -0.120268   7 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.439888D-01
+              MO Center=  2.0D-01, -1.6D-01,  8.4D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.193688   1 C  py               27      0.190340   6 C  px        
+    42     -0.191036  10 C  px               12     -0.188599   2 C  px        
+    51     -0.150672  12 H  s                23     -0.149085   5 H  s         
+    46     -0.140318  10 C  px                8      0.138615   1 C  py        
+    30      0.130005   6 C  s                16     -0.125082   2 C  px        
+
+ Vector   11  Occ=2.000000D+00  E=-4.299178D-01
+              MO Center= -5.7D-01,  1.9D-01, -3.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.213616  10 C  pz                5      0.209576   1 C  pz        
+    48      0.157589  10 C  pz                9      0.154868   1 C  pz        
+    38     -0.139751   9 H  s                21      0.136880   4 H  s         
+    14      0.135933   2 C  pz               19     -0.134267   3 H  s         
+    49      0.134668  11 H  s                39     -0.129282   9 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.834201D-01
+              MO Center= -7.5D-01,  2.5D-01, -3.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.240978   1 C  pz               44     -0.230936  10 C  pz        
+     9      0.193674   1 C  pz               48     -0.185710  10 C  pz        
+    19     -0.164952   3 H  s                49     -0.162061  11 H  s         
+    21      0.159497   4 H  s                38      0.158475   9 H  s         
+    20     -0.151188   3 H  s                50     -0.147782  11 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.690470D-01
+              MO Center= -7.5D-02, -2.5D-01,  8.1D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.222561  10 C  px                4      0.203744   1 C  py        
+    23     -0.186679   5 H  s                24     -0.177216   5 H  s         
+    46      0.174155  10 C  px                8      0.162297   1 C  py        
+    51      0.161215  12 H  s                52      0.152247  12 H  s         
+     5     -0.144706   1 C  pz               28     -0.142634   6 C  py        
+
+ Vector   14  Occ=2.000000D+00  E=-3.641921D-01
+              MO Center=  2.1D-03,  1.0D-01, -1.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.236543   2 C  px                3     -0.206667   1 C  px        
+    42     -0.204288  10 C  px               27     -0.199446   6 C  px        
+    46     -0.173728  10 C  px                7     -0.159392   1 C  px        
+    16      0.149470   2 C  px               51     -0.127271  12 H  s         
+    52     -0.121918  12 H  s                39      0.118652   9 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.356112D-01
+              MO Center=  3.0D-01, -2.2D-01,  1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.234841   2 C  py               43     -0.224987  10 C  py        
+     3     -0.193909   1 C  px               47     -0.174324  10 C  py        
+    17      0.161459   2 C  py               35      0.159567   7 H  s         
+     4     -0.151988   1 C  py               28     -0.150581   6 C  py        
+    37     -0.149092   8 H  s                 7     -0.147269   1 C  px        
+
+ Vector   16  Occ=2.000000D+00  E=-2.416036D-01
+              MO Center=  5.8D-01, -3.6D-01,  2.8D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.321094   6 C  pz               29      0.296391   6 C  pz        
+    18      0.265493   2 C  pz               14      0.263193   2 C  pz        
+    32      0.190740   6 C  py               28      0.176735   6 C  py        
+    17      0.154087   2 C  py               13      0.152784   2 C  py        
+    39      0.129054   9 H  s                20      0.126087   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.611862D-02
+              MO Center=  5.2D-01, -3.3D-01,  2.5D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.543423   6 C  pz               18      0.524315   2 C  pz        
+    32     -0.324228   6 C  py               14      0.318252   2 C  pz        
+    17      0.308436   2 C  py               29     -0.290922   6 C  pz        
+    20      0.274540   3 H  s                39      0.265272   9 H  s         
+    22     -0.261713   4 H  s                50     -0.255790  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.193775D-01
+              MO Center= -2.2D-01,  8.1D-03, -1.1D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.239327   1 C  s                45      1.228266  10 C  s         
+    24     -0.689703   5 H  s                52     -0.680243  12 H  s         
+    30      0.657352   6 C  s                22     -0.629997   4 H  s         
+    39     -0.628761   9 H  s                20     -0.624498   3 H  s         
+    50     -0.622160  11 H  s                37     -0.523195   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.573014D-01
+              MO Center= -2.9D-01, -1.4D-02, -1.1D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.807714   5 H  s                52      0.778212  12 H  s         
+    46     -0.769126  10 C  px               22     -0.668813   4 H  s         
+    20     -0.649070   3 H  s                39     -0.649999   9 H  s         
+    50     -0.622811  11 H  s                 8      0.553500   1 C  py        
+    35      0.475377   7 H  s                 7     -0.439850   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.667149D-01
+              MO Center=  6.4D-01, -3.2D-01,  2.8D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -0.991868   8 H  s                35      0.924820   7 H  s         
+    32      0.636649   6 C  py               45     -0.536160  10 C  s         
+    52     -0.538139  12 H  s                24      0.520770   5 H  s         
+     6      0.516779   1 C  s                 8      0.499701   1 C  py        
+    46      0.467669  10 C  px               31      0.456637   6 C  px        
+
+ Vector   21  Occ=0.000000D+00  E= 1.826715D-01
+              MO Center= -6.0D-01,  1.6D-01, -3.0D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.665466   1 C  s                45     -1.607741  10 C  s         
+    24     -0.818962   5 H  s                39      0.785220   9 H  s         
+    52      0.786798  12 H  s                22     -0.769763   4 H  s         
+    20     -0.755431   3 H  s                50      0.727036  11 H  s         
+     7     -0.306909   1 C  px               47     -0.301502  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.948044D-01
+              MO Center=  1.1D+00, -6.0D-01,  4.7D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.815172   6 C  s                35     -1.105570   7 H  s         
+    37     -1.043142   8 H  s                45     -0.840996  10 C  s         
+     6     -0.784420   1 C  s                52      0.724082  12 H  s         
+    24      0.685187   5 H  s                16     -0.359822   2 C  px        
+    39      0.318629   9 H  s                46     -0.288308  10 C  px        
+
+ Vector   23  Occ=0.000000D+00  E= 1.970468D-01
+              MO Center= -6.9D-01,  4.3D-01, -3.8D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.018456  11 H  s                39     -0.935330   9 H  s         
+    48     -0.866280  10 C  pz               22      0.859939   4 H  s         
+    20     -0.836172   3 H  s                 9     -0.772301   1 C  pz        
+    47     -0.527966  10 C  py                8     -0.440837   1 C  py        
+    18      0.441049   2 C  pz               30      0.344119   6 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.027661D-01
+              MO Center= -1.0D+00,  2.1D-01, -4.1D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.068940   3 H  s                22     -1.033999   4 H  s         
+    50      0.933777  11 H  s                39     -0.899716   9 H  s         
+     9      0.863498   1 C  pz               48     -0.728965  10 C  pz        
+     8      0.486903   1 C  py               47     -0.440199  10 C  py        
+     5      0.227266   1 C  pz                7     -0.190002   1 C  px        
+
+ Vector   25  Occ=0.000000D+00  E= 2.360821D-01
+              MO Center=  2.8D-01, -1.7D-01,  1.2D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.066290  12 H  s                24      1.039249   5 H  s         
+    46      0.874908  10 C  px               35     -0.769561   7 H  s         
+    37      0.758600   8 H  s                 8      0.584563   1 C  py        
+     7     -0.525491   1 C  px               32     -0.501049   6 C  py        
+    50      0.500041  11 H  s                22     -0.492410   4 H  s         
+
+ Vector   26  Occ=0.000000D+00  E= 2.520598D-01
+              MO Center= -2.3D-01,  2.4D-02, -1.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.887239   2 C  s                45     -1.110731  10 C  s         
+     6     -1.076651   1 C  s                47      0.962402  10 C  py        
+     7     -0.914497   1 C  px               30     -0.724216   6 C  s         
+     8     -0.604143   1 C  py               16     -0.587208   2 C  px        
+    48     -0.496604  10 C  pz               18     -0.301457   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.468846D-01
+              MO Center=  2.4D-01, -1.9D-01,  1.1D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.835099   2 C  py                7      1.326696   1 C  px        
+    16      1.302011   2 C  px               32     -1.160302   6 C  py        
+    45     -1.159542  10 C  s                 6      1.152410   1 C  s         
+    47      1.126286  10 C  py               37      1.111712   8 H  s         
+    35     -1.098271   7 H  s                18     -0.808813   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.367346D-01
+              MO Center=  1.0D+00, -5.7D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.880586   6 C  s                16     -2.561467   2 C  px        
+    31     -2.402346   6 C  px               15     -2.327722   2 C  s         
+    18     -1.256432   2 C  pz               17      1.204945   2 C  py        
+    33     -1.158914   6 C  pz               32      1.109690   6 C  py        
+     8     -0.839759   1 C  py               46      0.823550  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.498299D-01
+              MO Center= -3.9D-01,  9.7D-02, -1.9D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.624457  10 C  px                8      0.576576   1 C  py        
+    42      0.465350  10 C  px                4     -0.458413   1 C  py        
+    23      0.362657   5 H  s                51      0.363546  12 H  s         
+     9     -0.356380   1 C  pz               47     -0.291773  10 C  py        
+    15     -0.288540   2 C  s                27     -0.287852   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.931300D-01
+              MO Center= -1.1D-01, -2.5D-01,  6.3D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.947280   1 C  px                3     -0.606602   1 C  px        
+    32     -0.583977   6 C  py               47      0.556046  10 C  py        
+    31     -0.444196   6 C  px               46     -0.413352  10 C  px        
+    48     -0.403817  10 C  pz               43     -0.377497  10 C  py        
+    16      0.362740   2 C  px               17      0.325610   2 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.023689D-01
+              MO Center=  3.6D-01, -2.6D-01,  1.7D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.551623   6 C  pz                9      0.512201   1 C  pz        
+    33      0.492259   6 C  pz               14     -0.465889   2 C  pz        
+    48      0.460015  10 C  pz               47      0.365041  10 C  py        
+    28     -0.304169   6 C  py               13     -0.285925   2 C  py        
+    32      0.287264   6 C  py                5     -0.269751   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.127436D-01
+              MO Center=  2.3D-03,  1.4D-01, -1.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.880301  10 C  py               16      0.873990   2 C  px        
+     7      0.696783   1 C  px               15     -0.684957   2 C  s         
+    43      0.577452  10 C  py                8      0.573703   1 C  py        
+    30     -0.525892   6 C  s                48      0.528336  10 C  pz        
+     3     -0.515501   1 C  px               18      0.463934   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.694649D-01
+              MO Center= -3.5D-01,  8.8D-02, -1.7D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.892344  10 C  pz                9      0.866811   1 C  pz        
+    44      0.531628  10 C  pz                8      0.528796   1 C  py        
+    47     -0.529825  10 C  py                5     -0.509736   1 C  pz        
+    19      0.326606   3 H  s                21     -0.325334   4 H  s         
+    38     -0.315779   9 H  s                49      0.308885  11 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.144241D-01
+              MO Center=  7.2D-01, -3.8D-01,  3.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.831122   6 C  pz               29     -0.718102   6 C  pz        
+    32      0.494323   6 C  py               18     -0.483110   2 C  pz        
+    28     -0.428682   6 C  py               14      0.418654   2 C  pz        
+    17     -0.335356   2 C  py               13      0.265817   2 C  py        
+    49      0.257829  11 H  s                38     -0.253077   9 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.447450D-01
+              MO Center= -4.3D-02, -4.2D-02, -3.8D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.008161   2 C  py               47      0.777130  10 C  py        
+    16      0.764285   2 C  px                7      0.751316   1 C  px        
+    13     -0.592641   2 C  py                8      0.528918   1 C  py        
+    48     -0.449983  10 C  pz               12     -0.435667   2 C  px        
+    18     -0.437607   2 C  pz               51     -0.402553  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.494048D-01
+              MO Center=  1.3D+00, -6.9D-01,  6.4D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34     -0.650189   7 H  s                36     -0.644800   8 H  s         
+    31      0.610127   6 C  px               30      0.603721   6 C  s         
+    27     -0.469259   6 C  px               12     -0.369998   2 C  px        
+     7      0.338459   1 C  px               46      0.328734  10 C  px        
+    33      0.323479   6 C  pz               32     -0.306702   6 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.994025D-01
+              MO Center= -1.4D-01, -6.6D-02, -2.8D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.772360   2 C  px               30     -1.471923   6 C  s         
+    46     -1.148769  10 C  px               18      1.049142   2 C  pz        
+    17     -0.867064   2 C  py               45      0.828028  10 C  s         
+     8      0.793777   1 C  py                6      0.775726   1 C  s         
+     9     -0.741282   1 C  pz               24      0.613946   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.295825D-01
+              MO Center= -1.5D-01, -4.1D-02, -7.3D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.196894   1 C  pz               48      1.202295  10 C  pz        
+    18     -1.161587   2 C  pz                8      0.836317   1 C  py        
+    17     -0.801997   2 C  py               47      0.743786  10 C  py        
+    22     -0.587999   4 H  s                50     -0.566328  11 H  s         
+    14      0.538394   2 C  pz               20      0.524813   3 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.708888D-01
+              MO Center= -5.8D-01,  1.9D-01, -3.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.976531   2 C  px               30     -0.741765   6 C  s         
+    46     -0.551027  10 C  px               38      0.507190   9 H  s         
+    19      0.494990   3 H  s                21      0.491941   4 H  s         
+    49      0.485164  11 H  s                18      0.439726   2 C  pz        
+     8      0.406300   1 C  py               17     -0.403448   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.942968D-01
+              MO Center=  8.4D-02, -1.1D-01,  2.4D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.340428  10 C  px               17     -1.065680   2 C  py        
+     8      0.906750   1 C  py               52     -0.796760  12 H  s         
+    24      0.777870   5 H  s                16     -0.742458   2 C  px        
+     9     -0.722565   1 C  pz                6     -0.711770   1 C  s         
+    37     -0.711047   8 H  s                45      0.703435  10 C  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.041956D+00
+              MO Center= -7.5D-01,  2.4D-01, -3.7D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.692934   2 C  pz               20      0.664847   3 H  s         
+    22     -0.633777   4 H  s                39      0.636717   9 H  s         
+    50     -0.633228  11 H  s                19     -0.576166   3 H  s         
+    21      0.567740   4 H  s                38     -0.559550   9 H  s         
+    49      0.557787  11 H  s                14     -0.387121   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053010D+00
+              MO Center=  9.5D-01, -5.4D-01,  4.8D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.458472   6 C  py               35      1.326062   7 H  s         
+    37     -1.315454   8 H  s                31      0.989267   6 C  px        
+    46     -0.736309  10 C  px               28     -0.720852   6 C  py        
+    33     -0.639827   6 C  pz                8     -0.516497   1 C  py        
+    24     -0.503419   5 H  s                27     -0.493604   6 C  px        
+
+ Vector   43  Occ=0.000000D+00  E= 1.075273D+00
+              MO Center= -1.0D+00,  4.0D-01, -5.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -0.977205   9 H  s                20      0.959391   3 H  s         
+    50      0.958187  11 H  s                22     -0.948487   4 H  s         
+    38      0.600215   9 H  s                 9      0.581297   1 C  pz        
+    19     -0.581592   3 H  s                48     -0.582876  10 C  pz        
+    49     -0.583107  11 H  s                21      0.577071   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.087911D+00
+              MO Center= -1.8D-01, -2.5D-01,  6.1D-02, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.828404   5 H  s                51     -0.702355  12 H  s         
+    24     -0.629603   5 H  s                32     -0.586553   6 C  py        
+    17     -0.573588   2 C  py               46      0.486958  10 C  px        
+    52      0.479039  12 H  s                31     -0.430898   6 C  px        
+     7     -0.419959   1 C  px               16     -0.341058   2 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110972D+00
+              MO Center=  3.8D-01, -8.2D-02,  7.7D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.958201  12 H  s                24      0.917248   5 H  s         
+    51     -0.811385  12 H  s                23     -0.709067   5 H  s         
+    35     -0.628448   7 H  s                31      0.615910   6 C  px        
+    37     -0.616606   8 H  s                30      0.411511   6 C  s         
+    27     -0.394940   6 C  px                6     -0.352390   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.143601D+00
+              MO Center= -6.5D-01,  3.0D-01, -3.7D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.860620  12 H  s                 8      0.811678   1 C  py        
+    24      0.791535   5 H  s                47      0.753954  10 C  py        
+    46      0.647961  10 C  px               45      0.558035  10 C  s         
+     6     -0.550561   1 C  s                49      0.490585  11 H  s         
+    38      0.482982   9 H  s                21     -0.478984   4 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167606D+00
+              MO Center=  2.6D-01, -2.1D-01,  1.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.766315   2 C  px               30     -1.675714   6 C  s         
+    31      1.435798   6 C  px               18      1.362658   2 C  pz        
+    17     -1.325510   2 C  py               37     -0.739242   8 H  s         
+    35     -0.731736   7 H  s                15      0.703415   2 C  s         
+    45      0.678029  10 C  s                 6      0.673908   1 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.422280D+00
+              MO Center=  4.8D-01, -3.1D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.269593   6 C  s                26     -1.245232   6 C  s         
+    11     -0.933178   2 C  s                15      0.915690   2 C  s         
+    16     -0.791543   2 C  px               37     -0.616800   8 H  s         
+    35     -0.603125   7 H  s                 2     -0.545605   1 C  s         
+    41     -0.545383  10 C  s                45      0.543194  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.520488D+00
+              MO Center=  6.6D-01, -4.0D-01,  3.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.130973   2 C  py               16      2.204262   2 C  px        
+    32     -2.197815   6 C  py               31     -1.506778   6 C  px        
+    45     -1.438519  10 C  s                 6      1.380181   1 C  s         
+    18     -1.386278   2 C  pz               33      0.985670   6 C  pz        
+     7      0.874377   1 C  px               35     -0.751836   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.745993D+00
+              MO Center=  4.4D-01, -2.8D-01,  2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.778297   6 C  s                 6     -1.951146   1 C  s         
+    45     -1.855317  10 C  s                15     -1.813991   2 C  s         
+    16     -1.719734   2 C  px               26     -1.319318   6 C  s         
+    31     -0.973079   6 C  px                2      0.942934   1 C  s         
+    41      0.938630  10 C  s                18     -0.790574   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.912539D+00
+              MO Center=  3.6D-02, -9.0D-02,  1.0D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.977196   2 C  s                45     -2.723139  10 C  s         
+     6     -2.658595   1 C  s                30     -2.197307   6 C  s         
+    11     -1.624781   2 C  s                41      0.972210  10 C  s         
+     2      0.939760   1 C  s                 7     -0.612416   1 C  px        
+    31      0.604777   6 C  px               52      0.496044  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034795D+00
+              MO Center= -5.2D-01,  1.5D-01, -2.5D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.090767   1 C  s                45     -4.061454  10 C  s         
+    17      2.282179   2 C  py               16      1.590169   2 C  px        
+     2     -1.495054   1 C  s                41      1.484716  10 C  s         
+    18     -1.008342   2 C  pz               32     -0.862899   6 C  py        
+     7      0.760359   1 C  px               47      0.750424  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.15838068 y =  -0.23193828 z =   0.07128509
+
+ moments of inertia (a.u.)
+ ------------------
+         215.206442111976         -23.689767433917         -23.812557915161
+         -23.689767433917         250.032737040237          78.437936680725
+         -23.812557915161          78.437936680725         339.458236049645
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.164889     -2.012846     -2.012846      3.860802
+     1   0 1 0      0.071276      3.478450      3.478450     -6.885625
+     1   0 0 1     -0.082910     -0.874614     -0.874614      1.666317
+
+     2   2 0 0    -19.092116    -70.564019    -70.564019    122.035921
+     2   1 1 0      0.348961     -7.318521     -7.318521     14.986003
+     2   1 0 1      0.192464     -7.190135     -7.190135     14.572735
+     2   0 2 0    -19.452751    -60.747240    -60.747240    102.041728
+     2   0 1 1     -0.772044     24.569275     24.569275    -49.910593
+     2   0 0 2    -20.390695    -32.074862    -32.074862     43.759029
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.237471  -1.572945   0.348073    0.004114   0.002075  -0.001311
+   2 C       0.317220  -0.307933   0.160601   -0.001256  -0.000717   0.000012
+   3 H      -2.995008  -2.006358  -1.540097   -0.001383  -0.000689  -0.000836
+   4 H      -3.612036  -0.318613   1.278525   -0.001318   0.000646   0.000503
+   5 H      -2.132869  -3.338497   1.425349   -0.000136  -0.000944   0.000437
+   6 C       2.404219  -1.283025   1.175179   -0.000311   0.002411  -0.001935
+   7 H       2.357524  -3.049058   2.214977   -0.001084   0.000750  -0.000320
+   8 H       4.220733  -0.348915   1.003580   -0.000584   0.000029  -0.000427
+   9 H      -0.292899   1.794494  -3.245575   -0.001039  -0.002591  -0.001996
+  10 C       0.353958   2.145339  -1.294629    0.004629  -0.000849   0.005392
+  11 H      -0.954172   3.517662  -0.445153   -0.000637   0.000135   0.000593
+  12 H       2.241970   2.975041  -1.360635   -0.000994  -0.000257  -0.000113
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   9 energy=       -156.373064
+ string: sum0,sum0_old=   3.7978597153490966E-003   6.1976544007902850E-003                    1 T   1.0000000000000000                         2
+ string: gmax,grms,xrms,xmax=   1.6703686521766764E-002   3.2480163670175915E-003   1.5266244331692030E-002  0.25216540186697139     
+@zts     2   0.015266   0.252165   -156.3659875   -156.3712890   -156.3732425   -156.3659875   -156.3706586     78.0
+ string: Path Energy #                    2
+ string:                     1  -156.36598746779262     
+ string:                     2  -156.36861229545235     
+ string:                     3  -156.36931394779941     
+ string:                     4  -156.36988095985822     
+ string:                     5  -156.37055517039300     
+ string:                     6  -156.37128900623748     
+ string:                     7  -156.37201083567396     
+ string:                     8  -156.37262949132719     
+ string:                     9  -156.37306392719671     
+ string:                    10  -156.37324254913509     
+ string: iteration #                    3
+ string: Fixed Point step
+ string: <g|s>=   6.3117996326222232E-004
+ string: <s|s>=   2.3134997291783472E-003
+ string: running bead                     2
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     78.1
+   Time prior to 1st pass:     78.1
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3689070218 -2.76D+02  2.20D-04  1.09D-04    78.1
+ d= 0,ls=0.0,diis     2   -156.3689223226 -1.53D-05  1.31D-04  2.49D-05    78.2
+ d= 0,ls=0.0,diis     3   -156.3689232014 -8.79D-07  7.19D-05  1.83D-05    78.2
+ d= 0,ls=0.0,diis     4   -156.3689254809 -2.28D-06  1.55D-05  1.49D-06    78.3
+ d= 0,ls=0.0,diis     5   -156.3689256776 -1.97D-07  1.26D-06  3.83D-09    78.3
+
+
+         Total DFT energy =     -156.368925677561
+      One electron energy =     -445.889270800170
+           Coulomb energy =      194.219391705882
+    Exchange-Corr. energy =      -24.602185275329
+ Nuclear repulsion energy =      119.903138692057
+
+ Numeric. integr. density =       31.999994455417
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012665D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.5D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985289   2 C  s                11      0.110239   2 C  s         
+    15     -0.096451   2 C  s                30      0.033720   6 C  s         
+     1     -0.029263   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011433D+01
+              MO Center= -1.2D+00, -8.1D-01,  1.8D-01, r^2= 7.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.982525   1 C  s                 2      0.112330   1 C  s         
+     6     -0.095092   1 C  s                40     -0.082716  10 C  s         
+    10      0.026936   2 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011111D+01
+              MO Center=  1.9D-01,  1.1D+00, -6.3D-01, r^2= 7.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.982548  10 C  s                41      0.112092  10 C  s         
+    45     -0.093699  10 C  s                 1      0.081325   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009865D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.1D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985177   6 C  s                26      0.106623   6 C  s         
+    30     -0.081844   6 C  s                15      0.025794   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.073418D-01
+              MO Center=  1.3D-01, -1.0D-01,  5.2D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.332724   2 C  s                45      0.247102  10 C  s         
+     6      0.228023   1 C  s                30      0.195207   6 C  s         
+    11      0.171432   2 C  s                10     -0.162764   2 C  s         
+    26      0.112183   6 C  s                40     -0.103513  10 C  s         
+    41      0.102409  10 C  s                25     -0.101559   6 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.909194D-01
+              MO Center= -5.7D-01, -1.0D-01, -1.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.511242   1 C  s                45     -0.405566  10 C  s         
+     1     -0.167015   1 C  s                 2      0.157874   1 C  s         
+    40      0.132165  10 C  s                41     -0.124038  10 C  s         
+    12     -0.102128   2 C  px               23      0.101302   5 H  s         
+    13     -0.100636   2 C  py               19      0.094010   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.785850D-01
+              MO Center=  5.1D-01, -1.1D-01,  1.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.414476   6 C  s                45     -0.356131  10 C  s         
+     6     -0.209248   1 C  s                26      0.172538   6 C  s         
+    25     -0.164118   6 C  s                12      0.151756   2 C  px        
+    40      0.116041  10 C  s                41     -0.111042  10 C  s         
+    13     -0.098610   2 C  py               34      0.097892   7 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.178448D-01
+              MO Center=  4.3D-01, -2.7D-01,  2.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.470695   2 C  s                30     -0.278306   6 C  s         
+    45     -0.200210  10 C  s                 6     -0.187434   1 C  s         
+    27     -0.179177   6 C  px                3      0.147748   1 C  px        
+    43     -0.143729  10 C  py               11      0.137527   2 C  s         
+    10     -0.134098   2 C  s                36     -0.126080   8 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.520826D-01
+              MO Center=  4.5D-01, -3.0D-01,  2.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.225816   6 C  py                3     -0.163782   1 C  px        
+    34     -0.159560   7 H  s                32      0.141995   6 C  py        
+    13      0.136667   2 C  py               12      0.135254   2 C  px        
+    36      0.133329   8 H  s                35     -0.127745   7 H  s         
+    43     -0.124787  10 C  py               42      0.120201  10 C  px        
+
+ Vector   10  Occ=2.000000D+00  E=-4.442645D-01
+              MO Center=  2.1D-01, -1.5D-01,  1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      0.193776   6 C  px                4      0.186176   1 C  py        
+    42     -0.180066  10 C  px               12     -0.177221   2 C  px        
+    51     -0.150345  12 H  s                23     -0.148705   5 H  s         
+    30      0.141125   6 C  s                43     -0.137335  10 C  py        
+     8      0.132403   1 C  py               46     -0.132244  10 C  px        
+
+ Vector   11  Occ=2.000000D+00  E=-4.360667D-01
+              MO Center= -4.1D-01,  3.0D-01, -3.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.234850  10 C  pz               38     -0.169222   9 H  s         
+    48      0.169027  10 C  pz                5      0.159515   1 C  pz        
+    39     -0.150707   9 H  s                 4      0.143947   1 C  py        
+    21      0.129333   4 H  s                49      0.127768  11 H  s         
+    43      0.123884  10 C  py               22      0.117757   4 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.873642D-01
+              MO Center= -8.5D-01, -1.1D-02, -3.1D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.278613   1 C  pz                9      0.223023   1 C  pz        
+    19     -0.192912   3 H  s                44     -0.188584  10 C  pz        
+    20     -0.178960   3 H  s                21      0.150958   4 H  s         
+    48     -0.151510  10 C  pz               38      0.146283   9 H  s         
+    43     -0.146718  10 C  py               49     -0.142487  11 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.702332D-01
+              MO Center= -3.2D-01, -5.7D-01,  2.9D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.209561   1 C  py               23     -0.196377   5 H  s         
+    27     -0.195261   6 C  px               24     -0.183939   5 H  s         
+     3     -0.170379   1 C  px                8      0.170937   1 C  py        
+    36     -0.143743   8 H  s                37     -0.143244   8 H  s         
+     5     -0.142255   1 C  pz               42      0.141851  10 C  px        
+
+ Vector   14  Occ=2.000000D+00  E=-3.593702D-01
+              MO Center=  2.0D-01,  5.3D-01, -2.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.271625  10 C  px               12     -0.233932   2 C  px        
+    46      0.226484  10 C  px               51      0.185311  12 H  s         
+    52      0.184984  12 H  s                 3      0.180879   1 C  px        
+    27      0.158068   6 C  px               16     -0.145388   2 C  px        
+    50     -0.141057  11 H  s                 7      0.138980   1 C  px        
+
+ Vector   15  Occ=2.000000D+00  E=-3.334311D-01
+              MO Center=  3.0D-01, -1.9D-01,  1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.257391   2 C  py               43     -0.219173  10 C  py        
+    17      0.178511   2 C  py               44      0.173260  10 C  pz        
+     3     -0.167525   1 C  px               35      0.167655   7 H  s         
+    47     -0.167651  10 C  py                4     -0.158828   1 C  py        
+    28     -0.155664   6 C  py               34      0.150970   7 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.407751D-01
+              MO Center=  6.0D-01, -3.7D-01,  2.9D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.328541   6 C  pz               29      0.302503   6 C  pz        
+    18      0.282778   2 C  pz               14      0.273781   2 C  pz        
+    32      0.185219   6 C  py               28      0.174499   6 C  py        
+    13      0.133911   2 C  py               17      0.133706   2 C  py        
+    39      0.134270   9 H  s                20      0.127850   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.757151D-02
+              MO Center=  5.1D-01, -3.6D-01,  2.6D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.550316   6 C  pz               18      0.538117   2 C  pz        
+    20      0.344075   3 H  s                14      0.327020   2 C  pz        
+    32     -0.321187   6 C  py               17      0.294137   2 C  py        
+    29     -0.289552   6 C  pz               39      0.289336   9 H  s         
+    22     -0.214809   4 H  s                50     -0.202559  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.175786D-01
+              MO Center= -2.4D-01,  7.0D-02, -1.6D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.234565   1 C  s                45      1.217471  10 C  s         
+    22     -0.667178   4 H  s                39     -0.659457   9 H  s         
+    50     -0.641318  11 H  s                30      0.637296   6 C  s         
+    52     -0.636872  12 H  s                24     -0.633693   5 H  s         
+    20     -0.628206   3 H  s                37     -0.529337   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.547523D-01
+              MO Center= -4.2D-02,  1.6D-01, -1.1D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.854755  12 H  s                24      0.796436   5 H  s         
+    46     -0.791491  10 C  px               50     -0.661024  11 H  s         
+    39     -0.657665   9 H  s                22     -0.587049   4 H  s         
+    37      0.553148   8 H  s                 8      0.490715   1 C  py        
+    20     -0.471432   3 H  s                30     -0.447193   6 C  s         
+
+ Vector   20  Occ=0.000000D+00  E= 1.683930D-01
+              MO Center=  5.4D-01, -5.2D-01,  4.4D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.007404   7 H  s                37     -0.933204   8 H  s         
+    24      0.704119   5 H  s                32      0.677279   6 C  py        
+     8      0.612879   1 C  py               52     -0.488329  12 H  s         
+    22     -0.405684   4 H  s                50      0.401498  11 H  s         
+    46      0.399365  10 C  px               31      0.392335   6 C  px        
+
+ Vector   21  Occ=0.000000D+00  E= 1.827426D-01
+              MO Center= -7.3D-01,  9.6D-02, -3.1D-01, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.774468   1 C  s                45     -1.532839  10 C  s         
+    22     -0.863820   4 H  s                20     -0.837682   3 H  s         
+    39      0.809017   9 H  s                24     -0.736580   5 H  s         
+    52      0.699307  12 H  s                50      0.683422  11 H  s         
+     7     -0.310834   1 C  px               48      0.249095  10 C  pz        
+
+ Vector   22  Occ=0.000000D+00  E= 1.902341D-01
+              MO Center=  1.3D-03, -4.2D-02, -2.4D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.049439   6 C  s                39      0.894224   9 H  s         
+    50     -0.735083  11 H  s                20      0.697277   3 H  s         
+    37     -0.679544   8 H  s                22     -0.641990   4 H  s         
+    35     -0.637360   7 H  s                48      0.628349  10 C  pz        
+     8      0.521784   1 C  py               45     -0.520820  10 C  s         
+
+ Vector   23  Occ=0.000000D+00  E= 1.992738D-01
+              MO Center=  3.2D-01, -2.1D-01,  3.2D-01, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.484418   6 C  s                35     -0.914399   7 H  s         
+    45     -0.835290  10 C  s                37     -0.804817   8 H  s         
+    22      0.687343   4 H  s                52      0.665674  12 H  s         
+     9     -0.645563   1 C  pz               20     -0.607064   3 H  s         
+    50      0.607252  11 H  s                 6     -0.538196   1 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.067261D-01
+              MO Center= -8.5D-01,  2.6D-01, -5.2D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.078122   3 H  s                39     -0.988792   9 H  s         
+    50      0.989135  11 H  s                22     -0.861448   4 H  s         
+     9      0.852781   1 C  pz               48     -0.785409  10 C  pz        
+    47     -0.507049  10 C  py                8      0.333655   1 C  py        
+    45     -0.293062  10 C  s                52      0.260208  12 H  s         
+
+ Vector   25  Occ=0.000000D+00  E= 2.354956D-01
+              MO Center=  2.2D-01, -1.9D-01,  2.4D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.063436   5 H  s                52     -1.015131  12 H  s         
+    35     -0.829796   7 H  s                46      0.820032  10 C  px        
+    37      0.694953   8 H  s                 8      0.669410   1 C  py        
+    45      0.598434  10 C  s                22     -0.591323   4 H  s         
+    50      0.566856  11 H  s                32     -0.485871   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.561423D-01
+              MO Center= -2.5D-01, -3.2D-02, -1.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.877369   2 C  s                 6     -1.100044   1 C  s         
+    45     -1.092068  10 C  s                 7     -0.997763   1 C  px        
+    47      0.986557  10 C  py               30     -0.741208   6 C  s         
+    16     -0.604659   2 C  px                8     -0.538638   1 C  py        
+    46      0.367942  10 C  px               48     -0.369194  10 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.455135D-01
+              MO Center=  2.9D-01, -1.3D-01,  1.0D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.792892   2 C  py               16      1.365214   2 C  px        
+     7      1.280596   1 C  px               32     -1.221801   6 C  py        
+    45     -1.220511  10 C  s                37      1.154076   8 H  s         
+    47      1.139842  10 C  py                6      1.133479   1 C  s         
+    35     -1.096434   7 H  s                18     -0.761324   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.331681D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.930108   6 C  s                16     -2.592394   2 C  px        
+    31     -2.438643   6 C  px               15     -2.323196   2 C  s         
+    17      1.279526   2 C  py               32      1.157374   6 C  py        
+    18     -1.151440   2 C  pz               33     -0.979860   6 C  pz        
+     8     -0.853189   1 C  py               46      0.818328  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.511615D-01
+              MO Center= -4.1D-01,  1.0D-01, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.587060  10 C  px                8      0.570183   1 C  py        
+    42      0.459975  10 C  px                4     -0.455540   1 C  py        
+     9     -0.364552   1 C  pz               23      0.364231   5 H  s         
+    47     -0.355614  10 C  py               51      0.356457  12 H  s         
+    15     -0.311627   2 C  s                27     -0.300694   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.901900D-01
+              MO Center= -3.8D-01, -5.8D-01,  1.7D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.077069   1 C  px                3     -0.709169   1 C  px        
+    16      0.646749   2 C  px               32     -0.552941   6 C  py        
+    46     -0.447789  10 C  px               31     -0.414259   6 C  px        
+     6      0.365273   1 C  s                48     -0.341687  10 C  pz        
+    27      0.326150   6 C  px               15     -0.319482   2 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.058347D-01
+              MO Center=  4.1D-01, -6.5D-02,  5.4D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.808216  10 C  py               29     -0.609744   6 C  pz        
+     9      0.566688   1 C  pz               33      0.559441   6 C  pz        
+    43     -0.439180  10 C  py               14     -0.392637   2 C  pz        
+    17      0.375301   2 C  py               16     -0.293631   2 C  px        
+    49     -0.281335  11 H  s                 5     -0.276721   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.183284D-01
+              MO Center=  1.9D-01,  2.5D-01, -5.2D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.720752  10 C  py               16      0.710493   2 C  px        
+    48      0.646335  10 C  pz                8      0.604142   1 C  py        
+    15     -0.567055   2 C  s                43      0.517595  10 C  py        
+    44     -0.483477  10 C  pz                7      0.480964   1 C  px        
+    30     -0.442634   6 C  s                18      0.418990   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.683866D-01
+              MO Center= -2.9D-01,  1.5D-01, -9.8D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.926924  10 C  pz                9     -0.734265   1 C  pz        
+    47      0.610702  10 C  py               44     -0.587860  10 C  pz        
+     8     -0.576290   1 C  py                5      0.456107   1 C  pz        
+    19     -0.341777   3 H  s                38      0.335687   9 H  s         
+     4      0.314854   1 C  py               18     -0.310805   2 C  pz        
+
+ Vector   34  Occ=0.000000D+00  E= 8.164340D-01
+              MO Center=  5.9D-01, -2.3D-01,  3.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.683229   6 C  pz               29     -0.600049   6 C  pz        
+    17     -0.592387   2 C  py               32      0.539766   6 C  py        
+    16      0.532377   2 C  px               30     -0.515813   6 C  s         
+    28     -0.477756   6 C  py               48     -0.459566  10 C  pz        
+    14      0.328828   2 C  pz                9     -0.314016   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.429618D-01
+              MO Center=  3.9D-01, -5.0D-02,  1.5D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.853260   2 C  px               17      0.718971   2 C  py        
+    13     -0.638258   2 C  py               47      0.622203  10 C  py        
+    30     -0.588920   6 C  s                 8      0.531162   1 C  py        
+    34      0.468191   7 H  s                48     -0.434384  10 C  pz        
+     9     -0.414669   1 C  pz                6      0.386536   1 C  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.523574D-01
+              MO Center=  9.1D-01, -4.6D-01,  4.7D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.643881   1 C  px               36     -0.645528   8 H  s         
+    12     -0.592430   2 C  px               17      0.475285   2 C  py        
+    31      0.475376   6 C  px               16      0.470533   2 C  px        
+    30      0.455571   6 C  s                34     -0.435495   7 H  s         
+    27     -0.404896   6 C  px               46      0.338595  10 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.820169D-01
+              MO Center= -1.2D-01, -3.5D-01,  2.2D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.534614   2 C  pz                9     -1.008228   1 C  pz        
+    16      0.994622   2 C  px               30     -0.950547   6 C  s         
+    45      0.746491  10 C  s                46     -0.712801  10 C  px        
+    14     -0.624523   2 C  pz               17     -0.583657   2 C  py        
+     6      0.560739   1 C  s                 7     -0.513024   1 C  px        
+
+ Vector   38  Occ=0.000000D+00  E= 9.319730D-01
+              MO Center= -1.9D-01, -3.7D-02, -7.4D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.194743   1 C  py               16      1.142788   2 C  px        
+    17     -1.105542   2 C  py               48      1.013485  10 C  pz        
+    30     -0.855339   6 C  s                46     -0.791899  10 C  px        
+     9      0.743781   1 C  pz               22     -0.711191   4 H  s         
+    47      0.711296  10 C  py               50     -0.694151  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.747012D-01
+              MO Center= -6.6D-01,  2.9D-02, -3.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.928096   2 C  px               30     -0.807687   6 C  s         
+    18      0.671511   2 C  pz               20     -0.558310   3 H  s         
+    19      0.537602   3 H  s                 9     -0.531252   1 C  pz        
+     8      0.499615   1 C  py               38      0.493247   9 H  s         
+    21      0.474112   4 H  s                17     -0.470323   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.928461D-01
+              MO Center=  1.8D-01,  9.2D-02, -7.8D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.432689  10 C  px               17     -1.022188   2 C  py        
+    16     -0.922724   2 C  px               52     -0.901918  12 H  s         
+     6     -0.778544   1 C  s                 9     -0.782072   1 C  pz        
+     8      0.758796   1 C  py               24      0.707450   5 H  s         
+    37     -0.699121   8 H  s                42     -0.686834  10 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.040870D+00
+              MO Center= -6.5D-01, -2.5D-02, -2.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.821953   3 H  s                18      0.712042   2 C  pz        
+    19     -0.639456   3 H  s                21      0.529097   4 H  s         
+    39      0.530148   9 H  s                50     -0.521375  11 H  s         
+    22     -0.505498   4 H  s                49      0.491111  11 H  s         
+    37     -0.479312   8 H  s                38     -0.467439   9 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.055743D+00
+              MO Center=  6.9D-01, -4.7D-01,  4.7D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.399456   6 C  py               35      1.245172   7 H  s         
+    37     -1.247747   8 H  s                31      0.905886   6 C  px        
+    46     -0.780465  10 C  px               22      0.747179   4 H  s         
+    28     -0.689016   6 C  py                8     -0.586072   1 C  py        
+    33     -0.556633   6 C  pz               52      0.539538  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.082698D+00
+              MO Center= -5.6D-01,  4.1D-01, -7.5D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.140057   9 H  s                20     -0.908732   3 H  s         
+    50     -0.791535  11 H  s                22      0.740241   4 H  s         
+    38     -0.740558   9 H  s                19      0.523852   3 H  s         
+    48      0.512358  10 C  pz                9     -0.496380   1 C  pz        
+    49      0.494976  11 H  s                21     -0.433955   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.088362D+00
+              MO Center= -4.0D-01, -3.3D-01,  2.0D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.856348   5 H  s                24     -0.652705   5 H  s         
+    51     -0.605379  12 H  s                32     -0.572356   6 C  py        
+    46      0.540730  10 C  px               31     -0.484553   6 C  px        
+    17     -0.476854   2 C  py               16     -0.423667   2 C  px        
+    21     -0.414826   4 H  s                49      0.401579  11 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.115495D+00
+              MO Center=  1.2D-01, -1.6D-01,  1.1D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.024803   5 H  s                51     -0.758653  12 H  s         
+    52      0.737940  12 H  s                23     -0.702018   5 H  s         
+    35     -0.617611   7 H  s                30      0.550777   6 C  s         
+     6     -0.520203   1 C  s                37     -0.509801   8 H  s         
+    31      0.473060   6 C  px               16     -0.388307   2 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.145841D+00
+              MO Center= -9.7D-02,  5.1D-01, -3.7D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.038398  10 C  py               52     -0.985538  12 H  s         
+    17      0.703464   2 C  py                6     -0.606814   1 C  s         
+    16     -0.604937   2 C  px               46      0.607463  10 C  px        
+    50     -0.593160  11 H  s                24      0.579242   5 H  s         
+    31     -0.580047   6 C  px               37      0.525792   8 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.163729D+00
+              MO Center=  9.5D-03, -2.9D-01,  2.1D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.626009   2 C  px               30     -1.595835   6 C  s         
+    31      1.388336   6 C  px               17     -1.290116   2 C  py        
+    18      1.144448   2 C  pz               45      0.863143  10 C  s         
+     8      0.778660   1 C  py               35     -0.723326   7 H  s         
+    12     -0.638142   2 C  px               15      0.636594   2 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.428434D+00
+              MO Center=  5.0D-01, -3.3D-01,  2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.329600   6 C  s                26     -1.260009   6 C  s         
+    11     -0.928797   2 C  s                15      0.883450   2 C  s         
+    16     -0.854731   2 C  px               37     -0.630366   8 H  s         
+    35     -0.598282   7 H  s                 2     -0.551483   1 C  s         
+    45      0.552151  10 C  s                41     -0.528501  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.517990D+00
+              MO Center=  6.7D-01, -4.5D-01,  3.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.094948   2 C  py               32     -2.273987   6 C  py        
+    16      2.246697   2 C  px               45     -1.608344  10 C  s         
+    31     -1.453951   6 C  px               18     -1.337896   2 C  pz        
+     6      1.307074   1 C  s                33      1.039638   6 C  pz        
+     7      0.824384   1 C  px               35     -0.825049   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.753236D+00
+              MO Center=  4.2D-01, -2.5D-01,  1.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.632606   6 C  s                 6     -2.205754   1 C  s         
+    16     -1.840532   2 C  px               45     -1.758859  10 C  s         
+    15     -1.633046   2 C  s                26     -1.284846   6 C  s         
+     2      0.988293   1 C  s                41      0.970193  10 C  s         
+    31     -0.831999   6 C  px               32      0.738087   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.903985D+00
+              MO Center=  1.4D-01, -2.8D-03,  3.7D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.115745   2 C  s                45     -2.936765  10 C  s         
+    30     -2.405158   6 C  s                 6     -2.234001   1 C  s         
+    11     -1.652848   2 C  s                41      1.041261  10 C  s         
+     2      0.777475   1 C  s                31      0.658301   6 C  px        
+    47      0.570597  10 C  py                7     -0.546468   1 C  px        
+
+ Vector   52  Occ=0.000000D+00  E= 2.044481D+00
+              MO Center= -5.8D-01,  8.1D-02, -1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.261216   1 C  s                45     -3.839079  10 C  s         
+    17      2.192244   2 C  py               16      1.652698   2 C  px        
+     2     -1.554752   1 C  s                41      1.438396  10 C  s         
+    18     -0.865466   2 C  pz                7      0.799335   1 C  px        
+    32     -0.793706   6 C  py               47      0.768655  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16086306 y =  -0.23351627 z =   0.11167875
+
+ moments of inertia (a.u.)
+ ------------------
+         208.891643117932         -23.229983739905         -22.259127146845
+         -23.229983739905         247.812161541403          74.128406041326
+         -22.259127146845          74.128406041326         340.326140979317
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.160224     -2.090014     -2.090014      4.019804
+     1   0 1 0      0.046006      3.551165      3.551165     -7.056323
+     1   0 0 1     -0.108270     -1.460844     -1.460844      2.813418
+
+     2   2 0 0    -19.126352    -71.319733    -71.319733    123.513114
+     2   1 1 0      0.385285     -7.191476     -7.191476     14.768237
+     2   1 0 1      0.062101     -6.772534     -6.772534     13.607168
+     2   0 2 0    -19.462027    -60.141460    -60.141460    100.820894
+     2   0 1 1     -0.550680     23.307762     23.307762    -47.166204
+     2   0 0 2    -20.503436    -30.669905    -30.669905     40.836373
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.260059  -1.549362   0.356948    0.001725   0.001642  -0.002720
+   2 C       0.302008  -0.281434   0.274881   -0.001018   0.000873  -0.000853
+   3 H      -2.904553  -2.077906  -1.555390   -0.002952  -0.001650  -0.002089
+   4 H      -3.693939  -0.266313   1.138762   -0.000790   0.000918  -0.000760
+   5 H      -2.186092  -3.262693   1.507529    0.001646   0.000928  -0.000737
+   6 C       2.418148  -1.310109   1.149532   -0.000128   0.001026  -0.006387
+   7 H       2.392387  -3.078623   2.168166   -0.003001   0.004413  -0.000506
+   8 H       4.213088  -0.346767   0.910040   -0.001175   0.001935  -0.002478
+   9 H       0.005792   1.463166  -3.137888    0.005046  -0.016453   0.004771
+  10 C       0.374289   2.136379  -1.205930    0.000691   0.001898   0.004252
+  11 H      -1.042892   3.494876  -0.514896    0.000528   0.003159   0.007667
+  12 H       2.229697   3.045088  -1.155489   -0.000573   0.001311  -0.000162
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   2 energy=       -156.368926
+ string: running bead                     3
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     78.5
+   Time prior to 1st pass:     78.5
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3701191518 -2.76D+02  4.38D-04  4.18D-04    78.6
+ d= 0,ls=0.0,diis     2   -156.3701737803 -5.46D-05  2.57D-04  1.03D-04    78.6
+ d= 0,ls=0.0,diis     3   -156.3701787746 -4.99D-06  1.38D-04  6.44D-05    78.7
+ d= 0,ls=0.0,diis     4   -156.3701866406 -7.87D-06  3.18D-05  6.25D-06    78.7
+ d= 0,ls=0.0,diis     5   -156.3701874667 -8.26D-07  2.38D-06  1.25D-08    78.8
+
+
+         Total DFT energy =     -156.370187466701
+      One electron energy =     -445.788048552635
+           Coulomb energy =      194.165747676533
+    Exchange-Corr. energy =      -24.598821685530
+ Nuclear repulsion energy =      119.850935094931
+
+ Numeric. integr. density =       31.999992091327
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012684D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.4D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985237   2 C  s                11      0.110204   2 C  s         
+    15     -0.096459   2 C  s                30      0.033720   6 C  s         
+     1     -0.030225   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011483D+01
+              MO Center= -1.2D+00, -8.1D-01,  1.8D-01, r^2= 6.8D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.983033   1 C  s                 2      0.112328   1 C  s         
+     6     -0.094890   1 C  s                40     -0.075963  10 C  s         
+    10      0.028007   2 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011133D+01
+              MO Center=  1.9D-01,  1.1D+00, -6.3D-01, r^2= 6.8D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.983072  10 C  s                41      0.112143  10 C  s         
+    45     -0.093769  10 C  s                 1      0.074534   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009918D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.2D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985168   6 C  s                26      0.106617   6 C  s         
+    30     -0.081888   6 C  s                15      0.025862   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.070871D-01
+              MO Center=  1.3D-01, -1.1D-01,  5.7D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.332650   2 C  s                45      0.245184  10 C  s         
+     6      0.229214   1 C  s                30      0.196041   6 C  s         
+    11      0.171944   2 C  s                10     -0.162933   2 C  s         
+    26      0.112600   6 C  s                40     -0.102937  10 C  s         
+    25     -0.101968   6 C  s                41      0.102001  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.905114D-01
+              MO Center= -5.7D-01, -9.7D-02, -1.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.509639   1 C  s                45     -0.406251  10 C  s         
+     1     -0.166693   1 C  s                 2      0.157700   1 C  s         
+    40      0.132433  10 C  s                41     -0.124367  10 C  s         
+    12     -0.102579   2 C  px               13     -0.100726   2 C  py        
+    23      0.100842   5 H  s                19      0.093708   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.787006D-01
+              MO Center=  5.0D-01, -1.0D-01,  1.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.414135   6 C  s                45     -0.357647  10 C  s         
+     6     -0.210296   1 C  s                26      0.172081   6 C  s         
+    25     -0.163641   6 C  s                12      0.151851   2 C  px        
+    40      0.116472  10 C  s                41     -0.111403  10 C  s         
+    13     -0.097809   2 C  py               34      0.097456   7 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.181675D-01
+              MO Center=  4.3D-01, -2.7D-01,  2.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.469839   2 C  s                30     -0.278946   6 C  s         
+    45     -0.198482  10 C  s                 6     -0.188252   1 C  s         
+    27     -0.178352   6 C  px                3      0.147624   1 C  px        
+    43     -0.143335  10 C  py               11      0.137766   2 C  s         
+    10     -0.134105   2 C  s                36     -0.126029   8 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.528633D-01
+              MO Center=  4.6D-01, -3.0D-01,  2.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.229717   6 C  py                3     -0.165596   1 C  px        
+    34     -0.162151   7 H  s                32      0.144902   6 C  py        
+    13      0.139465   2 C  py               12      0.138211   2 C  px        
+    36      0.130932   8 H  s                35     -0.129056   7 H  s         
+    42      0.126380  10 C  px               29     -0.115442   6 C  pz        
+
+ Vector   10  Occ=2.000000D+00  E=-4.441620D-01
+              MO Center=  2.1D-01, -1.5D-01,  1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      0.199477   6 C  px                4      0.190983   1 C  py        
+    42     -0.180051  10 C  px               12     -0.173713   2 C  px        
+    23     -0.149643   5 H  s                51     -0.149810  12 H  s         
+    30      0.140735   6 C  s                 8      0.136316   1 C  py        
+    43     -0.134280  10 C  py               46     -0.132373  10 C  px        
+
+ Vector   11  Occ=2.000000D+00  E=-4.340176D-01
+              MO Center= -4.6D-01,  2.7D-01, -3.4D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.227795  10 C  pz                5      0.176627   1 C  pz        
+    48      0.165523  10 C  pz               38     -0.162722   9 H  s         
+    39     -0.147041   9 H  s                 4      0.136145   1 C  py        
+     9      0.129972   1 C  pz               43      0.130250  10 C  py        
+    21      0.129052   4 H  s                49      0.129534  11 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.854176D-01
+              MO Center= -8.2D-01,  5.7D-02, -3.3D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.270058   1 C  pz                9      0.216902   1 C  pz        
+    44     -0.198543  10 C  pz               19     -0.187395   3 H  s         
+    20     -0.174338   3 H  s                48     -0.159772  10 C  pz        
+    21      0.150849   4 H  s                38      0.150312   9 H  s         
+    43     -0.148270  10 C  py               49     -0.147735  11 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.700842D-01
+              MO Center= -3.1D-01, -5.6D-01,  2.8D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.209234   1 C  py               23     -0.196892   5 H  s         
+    27     -0.189039   6 C  px               24     -0.184990   5 H  s         
+     8      0.170576   1 C  py                3     -0.165675   1 C  px        
+    42      0.148976  10 C  px                5     -0.145452   1 C  pz        
+    36     -0.142974   8 H  s                37     -0.141632   8 H  s         
+
+ Vector   14  Occ=2.000000D+00  E=-3.610576D-01
+              MO Center=  2.0D-01,  4.9D-01, -2.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.265524  10 C  px               12     -0.236029   2 C  px        
+    46      0.221794  10 C  px                3      0.183585   1 C  px        
+    51      0.180404  12 H  s                52      0.178372  12 H  s         
+    27      0.163464   6 C  px               16     -0.147871   2 C  px        
+     7      0.140581   1 C  px               50     -0.136363  11 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.342632D-01
+              MO Center=  2.9D-01, -2.0D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.254802   2 C  py               43     -0.222388  10 C  py        
+    17      0.175803   2 C  py                3     -0.169863   1 C  px        
+    47     -0.170171  10 C  py               35      0.166402   7 H  s         
+    44      0.165747  10 C  pz                4     -0.159880   1 C  py        
+    28     -0.155719   6 C  py               34      0.150020   7 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.410488D-01
+              MO Center=  6.0D-01, -3.6D-01,  2.9D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.328911   6 C  pz               29      0.302994   6 C  pz        
+    18      0.279248   2 C  pz               14      0.270931   2 C  pz        
+    32      0.183749   6 C  py               28      0.172631   6 C  py        
+    13      0.137962   2 C  py               17      0.137246   2 C  py        
+    39      0.135107   9 H  s                20      0.128009   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.708584D-02
+              MO Center=  5.1D-01, -3.6D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.551035   6 C  pz               18      0.532435   2 C  pz        
+    20      0.338011   3 H  s                14      0.324867   2 C  pz        
+    32     -0.318518   6 C  py               17      0.296255   2 C  py        
+    29     -0.290901   6 C  pz               39      0.291226   9 H  s         
+    22     -0.222696   4 H  s                50     -0.208995  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.175168D-01
+              MO Center= -2.4D-01,  5.1D-02, -1.4D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.238217   1 C  s                45      1.207124  10 C  s         
+    22     -0.664553   4 H  s                24     -0.647815   5 H  s         
+    30      0.644232   6 C  s                39     -0.643178   9 H  s         
+    52     -0.646178  12 H  s                50     -0.632782  11 H  s         
+    20     -0.623074   3 H  s                37     -0.532988   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.552105D-01
+              MO Center= -1.0D-01,  1.2D-01, -1.0D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.840614  12 H  s                24      0.785870   5 H  s         
+    46     -0.783645  10 C  px               39     -0.648415   9 H  s         
+    50     -0.641297  11 H  s                22     -0.630380   4 H  s         
+    37      0.537998   8 H  s                20     -0.520102   3 H  s         
+     8      0.505127   1 C  py               30     -0.446674   6 C  s         
+
+ Vector   20  Occ=0.000000D+00  E= 1.681178D-01
+              MO Center=  5.6D-01, -4.9D-01,  4.1D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.984296   7 H  s                37     -0.955794   8 H  s         
+    24      0.682782   5 H  s                32      0.674034   6 C  py        
+     8      0.597724   1 C  py               52     -0.497260  12 H  s         
+    46      0.413058  10 C  px               31      0.405043   6 C  px        
+    45     -0.405059  10 C  s                50      0.400960  11 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.825355D-01
+              MO Center= -7.0D-01,  1.0D-01, -3.3D-01, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.750614   1 C  s                45     -1.554953  10 C  s         
+    39      0.848247   9 H  s                22     -0.823875   4 H  s         
+    20     -0.814021   3 H  s                24     -0.765567   5 H  s         
+    52      0.698852  12 H  s                50      0.677364  11 H  s         
+     7     -0.293722   1 C  px               48      0.275766  10 C  pz        
+
+ Vector   22  Occ=0.000000D+00  E= 1.906901D-01
+              MO Center=  5.2D-02, -6.2D-02, -2.1D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.097514   6 C  s                39      0.868452   9 H  s         
+    50     -0.734977  11 H  s                35     -0.681888   7 H  s         
+    37     -0.681197   8 H  s                20      0.676598   3 H  s         
+    48      0.624426  10 C  pz               22     -0.593870   4 H  s         
+    45     -0.509843  10 C  s                 8      0.503326   1 C  py        
+
+ Vector   23  Occ=0.000000D+00  E= 1.988988D-01
+              MO Center=  2.5D-01, -2.1D-01,  3.0D-01, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.446032   6 C  s                35     -0.902594   7 H  s         
+    45     -0.807134  10 C  s                37     -0.771252   8 H  s         
+    22      0.695892   4 H  s                 9     -0.663926   1 C  pz        
+    52      0.643676  12 H  s                20     -0.630641   3 H  s         
+    50      0.627235  11 H  s                 6     -0.528071   1 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.049919D-01
+              MO Center= -8.8D-01,  2.8D-01, -4.8D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.055721   3 H  s                50      1.000681  11 H  s         
+    39     -0.947192   9 H  s                22     -0.900475   4 H  s         
+     9      0.839150   1 C  pz               48     -0.765993  10 C  pz        
+    47     -0.500477  10 C  py                8      0.367808   1 C  py        
+    45     -0.299345  10 C  s                 7     -0.246318   1 C  px        
+
+ Vector   25  Occ=0.000000D+00  E= 2.359075D-01
+              MO Center=  2.6D-01, -1.6D-01,  2.1D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.041700   5 H  s                52     -1.040693  12 H  s         
+    46      0.836332  10 C  px               35     -0.818543   7 H  s         
+    37      0.721816   8 H  s                 8      0.649282   1 C  py        
+    45      0.573006  10 C  s                22     -0.565599   4 H  s         
+    50      0.556320  11 H  s                32     -0.496707   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.563742D-01
+              MO Center= -2.4D-01, -2.1D-02, -1.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.894744   2 C  s                45     -1.105954  10 C  s         
+     6     -1.095019   1 C  s                 7     -0.991792   1 C  px        
+    47      0.984619  10 C  py               30     -0.747148   6 C  s         
+    16     -0.599087   2 C  px                8     -0.544892   1 C  py        
+    48     -0.390807  10 C  pz               18     -0.361652   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.464918D-01
+              MO Center=  2.8D-01, -1.4D-01,  1.0D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.806156   2 C  py               16      1.366188   2 C  px        
+     7      1.296366   1 C  px               32     -1.217297   6 C  py        
+    45     -1.209941  10 C  s                37      1.149648   8 H  s         
+     6      1.141002   1 C  s                47      1.140146  10 C  py        
+    35     -1.091916   7 H  s                18     -0.765775   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.333446D-01
+              MO Center=  1.1D+00, -5.8D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.930717   6 C  s                16     -2.596485   2 C  px        
+    31     -2.435604   6 C  px               15     -2.312088   2 C  s         
+    17      1.262906   2 C  py               18     -1.170855   2 C  pz        
+    32      1.144622   6 C  py               33     -0.998228   6 C  pz        
+     8     -0.854393   1 C  py               46      0.824190  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.521477D-01
+              MO Center= -4.0D-01,  9.2D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.587330  10 C  px                8      0.563656   1 C  py        
+     4     -0.454175   1 C  py               42      0.455058  10 C  px        
+    23      0.365950   5 H  s                 9     -0.360734   1 C  pz        
+    51      0.357195  12 H  s                47     -0.348972  10 C  py        
+    27     -0.305680   6 C  px               15     -0.303356   2 C  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.912773D-01
+              MO Center= -3.8D-01, -5.8D-01,  1.8D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.083910   1 C  px                3     -0.712481   1 C  px        
+    16      0.634293   2 C  px               32     -0.557625   6 C  py        
+    46     -0.456186  10 C  px               31     -0.419447   6 C  px        
+     6      0.359896   1 C  s                48     -0.338147  10 C  pz        
+    15     -0.321846   2 C  s                27      0.321826   6 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.047219D-01
+              MO Center=  4.1D-01, -9.7D-02,  7.8D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.751614  10 C  py               29     -0.608754   6 C  pz        
+     9      0.555954   1 C  pz               33      0.555791   6 C  pz        
+    43     -0.414120  10 C  py               14     -0.409987   2 C  pz        
+    17      0.335264   2 C  py               49     -0.280922  11 H  s         
+     5     -0.274770   1 C  pz               16     -0.254999   2 C  px        
+
+ Vector   32  Occ=0.000000D+00  E= 7.180891D-01
+              MO Center=  2.2D-01,  3.1D-01, -8.6D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.769930  10 C  py               16      0.724091   2 C  px        
+    48      0.647154  10 C  pz                8      0.590045   1 C  py        
+    15     -0.576178   2 C  s                43      0.544311  10 C  py        
+    44     -0.481519  10 C  pz                7      0.474337   1 C  px        
+    30     -0.457679   6 C  s                18      0.433122   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.691487D-01
+              MO Center= -3.2D-01,  1.3D-01, -9.5D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.917972  10 C  pz                9     -0.764372   1 C  pz        
+    44     -0.579803  10 C  pz               47      0.580999  10 C  py        
+     8     -0.568899   1 C  py                5      0.469854   1 C  pz        
+    19     -0.344165   3 H  s                38      0.326244   9 H  s         
+     4      0.317982   1 C  py               21      0.315615   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.164260D-01
+              MO Center=  6.3D-01, -2.5D-01,  3.3D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.730459   6 C  pz               29     -0.634646   6 C  pz        
+    17     -0.556193   2 C  py               32      0.524019   6 C  py        
+    28     -0.459673   6 C  py               16      0.443976   2 C  px        
+    30     -0.419280   6 C  s                48     -0.420114  10 C  pz        
+    14      0.349708   2 C  pz               13      0.285309   2 C  py        
+
+ Vector   35  Occ=0.000000D+00  E= 8.441340D-01
+              MO Center=  3.8D-01, -1.1D-01,  1.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.831906   2 C  px               17      0.717337   2 C  py        
+    47      0.636855  10 C  py               13     -0.620457   2 C  py        
+    30     -0.574855   6 C  s                 8      0.559518   1 C  py        
+    34      0.487816   7 H  s                48     -0.461764  10 C  pz        
+    51     -0.369821  12 H  s                 6      0.367581   1 C  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.514820D-01
+              MO Center=  8.9D-01, -4.6D-01,  4.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.666810   1 C  px               36     -0.641537   8 H  s         
+    12     -0.583685   2 C  px               17      0.518541   2 C  py        
+    30      0.487934   6 C  s                31      0.460147   6 C  px        
+    16      0.437491   2 C  px               34     -0.429945   7 H  s         
+    27     -0.408045   6 C  px               46      0.359693  10 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.862170D-01
+              MO Center= -1.2D-01, -2.8D-01,  1.7D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.510623   2 C  pz               16      1.163016   2 C  px        
+    30     -1.075396   6 C  s                 9     -1.027303   1 C  pz        
+    46     -0.794699  10 C  px               45      0.777237  10 C  s         
+    17     -0.614211   2 C  py                6      0.608288   1 C  s         
+    14     -0.582041   2 C  pz                7     -0.517804   1 C  px        
+
+ Vector   38  Occ=0.000000D+00  E= 9.310971D-01
+              MO Center= -2.0D-01, -5.2D-02, -6.5D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.177679   1 C  py               17     -1.091902   2 C  py        
+    16      1.082217   2 C  px               48      1.022865  10 C  pz        
+     9      0.798992   1 C  pz               30     -0.791986   6 C  s         
+    46     -0.751071  10 C  px               22     -0.710037   4 H  s         
+    47      0.699497  10 C  py               50     -0.673994  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.723528D-01
+              MO Center= -6.4D-01,  8.0D-02, -3.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.964911   2 C  px               30     -0.792465   6 C  s         
+    18      0.602800   2 C  pz               19      0.533829   3 H  s         
+    20     -0.511679   3 H  s                38      0.511048   9 H  s         
+    46     -0.507139  10 C  px               21      0.479595   4 H  s         
+     8      0.449298   1 C  py               49      0.451434  11 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.930429D-01
+              MO Center=  1.5D-01,  4.4D-02, -6.0D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.415524  10 C  px               17     -1.034488   2 C  py        
+    16     -0.886767   2 C  px               52     -0.884820  12 H  s         
+     9     -0.792320   1 C  pz                8      0.781280   1 C  py        
+     6     -0.762125   1 C  s                24      0.731274   5 H  s         
+    37     -0.706455   8 H  s                42     -0.676233  10 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.039681D+00
+              MO Center= -7.0D-01,  2.5D-02, -3.0D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.796496   3 H  s                18      0.725854   2 C  pz        
+    19     -0.636331   3 H  s                39      0.556355   9 H  s         
+    21      0.543994   4 H  s                22     -0.541674   4 H  s         
+    50     -0.533004  11 H  s                49      0.503807  11 H  s         
+    38     -0.488069   9 H  s                 5     -0.415409   1 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.054679D+00
+              MO Center=  7.8D-01, -4.9D-01,  5.0D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.433854   6 C  py               35      1.279112   7 H  s         
+    37     -1.276105   8 H  s                31      0.927890   6 C  px        
+    46     -0.763672  10 C  px               28     -0.704564   6 C  py        
+    22      0.693647   4 H  s                33     -0.581111   6 C  pz        
+     8     -0.563345   1 C  py               52      0.520373  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.079440D+00
+              MO Center= -7.0D-01,  4.1D-01, -7.1D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.115978   9 H  s                20     -0.930826   3 H  s         
+    50     -0.854597  11 H  s                22      0.797889   4 H  s         
+    38     -0.713810   9 H  s                49      0.544542  11 H  s         
+     9     -0.539045   1 C  pz               48      0.537785  10 C  pz        
+    19      0.532379   3 H  s                21     -0.481830   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.089784D+00
+              MO Center= -3.7D-01, -4.8D-01,  2.3D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.904281   5 H  s                24     -0.714143   5 H  s         
+    51     -0.606036  12 H  s                17     -0.566249   2 C  py        
+    32     -0.558099   6 C  py               46      0.530794  10 C  px        
+    31     -0.471785   6 C  px                7     -0.449366   1 C  px        
+    16     -0.394689   2 C  px               45      0.344152  10 C  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.114633D+00
+              MO Center=  3.1D-01,  1.2D-02,  4.1D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.949942   5 H  s                52      0.840873  12 H  s         
+    51     -0.823727  12 H  s                23     -0.642682   5 H  s         
+    35     -0.628661   7 H  s                37     -0.553041   8 H  s         
+    31      0.509744   6 C  px               30      0.497831   6 C  s         
+     6     -0.494354   1 C  s                32     -0.405806   6 C  py        
+
+ Vector   46  Occ=0.000000D+00  E= 1.146075D+00
+              MO Center= -3.5D-01,  5.0D-01, -4.1D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.971109  10 C  py               52     -0.960826  12 H  s         
+     8      0.650469   1 C  py               24      0.652498   5 H  s         
+    46      0.651487  10 C  px                6     -0.604341   1 C  s         
+    50     -0.577209  11 H  s                38      0.522866   9 H  s         
+    49      0.523908  11 H  s                17      0.514263   2 C  py        
+
+ Vector   47  Occ=0.000000D+00  E= 1.163743D+00
+              MO Center=  1.2D-01, -2.8D-01,  2.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.706217   2 C  px               30     -1.647766   6 C  s         
+    31      1.449486   6 C  px               17     -1.358579   2 C  py        
+    18      1.229041   2 C  pz               45      0.812063  10 C  s         
+    35     -0.747814   7 H  s                 8      0.710402   1 C  py        
+    37     -0.679979   8 H  s                12     -0.657470   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.426182D+00
+              MO Center=  4.9D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.308666   6 C  s                26     -1.252516   6 C  s         
+    11     -0.931783   2 C  s                15      0.892699   2 C  s         
+    16     -0.848724   2 C  px               37     -0.628632   8 H  s         
+    35     -0.594427   7 H  s                45      0.566617  10 C  s         
+     2     -0.550603   1 C  s                41     -0.537226  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.520931D+00
+              MO Center=  6.6D-01, -4.4D-01,  3.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.100565   2 C  py               32     -2.279833   6 C  py        
+    16      2.256979   2 C  px               45     -1.593166  10 C  s         
+    31     -1.460072   6 C  px               18     -1.334779   2 C  pz        
+     6      1.303087   1 C  s                33      1.033703   6 C  pz        
+     7      0.834688   1 C  px               35     -0.823669   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.751684D+00
+              MO Center=  4.4D-01, -2.5D-01,  1.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.687121   6 C  s                 6     -2.177899   1 C  s         
+    16     -1.867516   2 C  px               45     -1.756175  10 C  s         
+    15     -1.676005   2 C  s                26     -1.295556   6 C  s         
+     2      0.973751   1 C  s                41      0.965657  10 C  s         
+    31     -0.851437   6 C  px               32      0.724189   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.907254D+00
+              MO Center=  1.2D-01, -2.6D-02,  3.6D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.102623   2 C  s                45     -2.889612  10 C  s         
+    30     -2.365216   6 C  s                 6     -2.336113   1 C  s         
+    11     -1.649223   2 C  s                41      1.025837  10 C  s         
+     2      0.812118   1 C  s                31      0.660325   6 C  px        
+     7     -0.567382   1 C  px               47      0.553769  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.043286D+00
+              MO Center= -5.7D-01,  9.8D-02, -1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.218614   1 C  s                45     -3.891822  10 C  s         
+    17      2.214726   2 C  py               16      1.644080   2 C  px        
+     2     -1.542724   1 C  s                41      1.448179  10 C  s         
+    18     -0.893200   2 C  pz               32     -0.820483   6 C  py        
+     7      0.788210   1 C  px               47      0.768687  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16100212 y =  -0.23121411 z =   0.11296261
+
+ moments of inertia (a.u.)
+ ------------------
+         209.343199587252         -23.408625250047         -22.809583378972
+         -23.408625250047         248.166961851976          74.466473171378
+         -22.809583378972          74.466473171378         340.053869802375
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.161766     -2.077502     -2.077502      3.993239
+     1   0 1 0      0.046406      3.505676      3.505676     -6.964947
+     1   0 0 1     -0.109259     -1.476946     -1.476946      2.844633
+
+     2   2 0 0    -19.101996    -71.270460    -71.270460    123.438924
+     2   1 1 0      0.380795     -7.241055     -7.241055     14.862905
+     2   1 0 1      0.085316     -6.942826     -6.942826     13.970967
+     2   0 2 0    -19.464355    -60.136212    -60.136212    100.808070
+     2   0 1 1     -0.593087     23.432195     23.432195    -47.457476
+     2   0 0 2    -20.510632    -30.857350    -30.857350     41.204068
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.255946  -1.549872   0.356660    0.004014   0.002656  -0.002834
+   2 C       0.303549  -0.283992   0.269465   -0.001129   0.000195   0.000811
+   3 H      -2.916953  -2.065663  -1.556722   -0.003473  -0.001892  -0.002839
+   4 H      -3.690076  -0.270225   1.155934   -0.001953   0.001641  -0.000241
+   5 H      -2.184135  -3.275330   1.496316    0.001366  -0.000269  -0.000110
+   6 C       2.418030  -1.300619   1.163160    0.000257   0.002156  -0.005304
+   7 H       2.388172  -3.078034   2.169599   -0.003275   0.003454  -0.000844
+   8 H       4.212994  -0.338115   0.921472   -0.001153   0.001981  -0.002665
+   9 H      -0.051141   1.526719  -3.156190    0.002471  -0.013668   0.001280
+  10 C       0.374560   2.136169  -1.207049    0.003413   0.000930   0.007383
+  11 H      -1.041139   3.490454  -0.508290   -0.000232   0.001974   0.005386
+  12 H       2.234357   3.035135  -1.170907   -0.000305   0.000841  -0.000024
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   3 energy=       -156.370187
+ string: running bead                     4
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     79.0
+   Time prior to 1st pass:     79.0
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3706284300 -2.76D+02  4.87D-04  5.25D-04    79.1
+ d= 0,ls=0.0,diis     2   -156.3706863239 -5.79D-05  3.04D-04  1.69D-04    79.1
+ d= 0,ls=0.0,diis     3   -156.3706982440 -1.19D-05  1.54D-04  7.70D-05    79.2
+ d= 0,ls=0.0,diis     4   -156.3707074246 -9.18D-06  3.83D-05  9.42D-06    79.2
+ d= 0,ls=0.0,diis     5   -156.3707086649 -1.24D-06  2.67D-06  1.59D-08    79.3
+ d= 0,ls=0.0,diis     6   -156.3707086668 -1.93D-09  1.17D-06  3.21D-09    79.3
+
+
+         Total DFT energy =     -156.370708666783
+      One electron energy =     -445.792610045027
+           Coulomb energy =      194.166634503172
+    Exchange-Corr. energy =      -24.597704240914
+ Nuclear repulsion energy =      119.852971115987
+
+ Numeric. integr. density =       31.999991600686
+
+     Total iterative time =      0.3s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012683D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985189   2 C  s                11      0.110185   2 C  s         
+    15     -0.096522   2 C  s                30      0.033764   6 C  s         
+     1     -0.031099   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011508D+01
+              MO Center= -1.2D+00, -8.1D-01,  1.8D-01, r^2= 6.7D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.983103   1 C  s                 2      0.112305   1 C  s         
+     6     -0.094789   1 C  s                40     -0.074698  10 C  s         
+    10      0.028862   2 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011152D+01
+              MO Center=  1.9D-01,  1.1D+00, -6.4D-01, r^2= 6.7D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.983156  10 C  s                41      0.112146  10 C  s         
+    45     -0.093832  10 C  s                 1      0.073232   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009928D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.2D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985169   6 C  s                26      0.106624   6 C  s         
+    30     -0.081984   6 C  s                15      0.025920   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.071810D-01
+              MO Center=  1.3D-01, -1.1D-01,  5.8D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.332614   2 C  s                45      0.244169  10 C  s         
+     6      0.229592   1 C  s                30      0.196403   6 C  s         
+    11      0.172342   2 C  s                10     -0.163116   2 C  s         
+    26      0.112820   6 C  s                25     -0.102186   6 C  s         
+    40     -0.102606  10 C  s                41      0.101742  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.903685D-01
+              MO Center= -5.7D-01, -9.1D-02, -1.1D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.507917   1 C  s                45     -0.408067  10 C  s         
+     1     -0.166231   1 C  s                 2      0.157340   1 C  s         
+    40      0.133042  10 C  s                41     -0.124998  10 C  s         
+    12     -0.102275   2 C  px               13     -0.101492   2 C  py        
+    23      0.100441   5 H  s                19      0.093339   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.788032D-01
+              MO Center=  5.0D-01, -1.0D-01,  1.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.414149   6 C  s                45     -0.356445  10 C  s         
+     6     -0.212960   1 C  s                26      0.171993   6 C  s         
+    25     -0.163538   6 C  s                12      0.152330   2 C  px        
+    40      0.116076  10 C  s                41     -0.111022  10 C  s         
+    13     -0.097084   2 C  py               34      0.097366   7 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.184158D-01
+              MO Center=  4.2D-01, -2.7D-01,  2.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.469114   2 C  s                30     -0.278776   6 C  s         
+    45     -0.198233  10 C  s                 6     -0.188715   1 C  s         
+    27     -0.177876   6 C  px                3      0.148015   1 C  px        
+    43     -0.143166  10 C  py               11      0.137845   2 C  s         
+    10     -0.134028   2 C  s                36     -0.126341   8 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.534020D-01
+              MO Center=  4.6D-01, -3.0D-01,  2.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.230296   6 C  py                3     -0.166042   1 C  px        
+    34     -0.162942   7 H  s                32      0.145271   6 C  py        
+    13      0.140335   2 C  py               12      0.139422   2 C  px        
+    35     -0.129283   7 H  s                36      0.129271   8 H  s         
+    42      0.129308  10 C  px               29     -0.115233   6 C  pz        
+
+ Vector   10  Occ=2.000000D+00  E=-4.442353D-01
+              MO Center=  2.1D-01, -1.5D-01,  1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      0.202098   6 C  px                4      0.191634   1 C  py        
+    42     -0.180505  10 C  px               12     -0.172705   2 C  px        
+    23     -0.149047   5 H  s                51     -0.149785  12 H  s         
+    30      0.140868   6 C  s                 8      0.136959   1 C  py        
+    43     -0.132827  10 C  py               46     -0.132705  10 C  px        
+
+ Vector   11  Occ=2.000000D+00  E=-4.329727D-01
+              MO Center= -4.8D-01,  2.6D-01, -3.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.224392  10 C  pz                5      0.184349   1 C  pz        
+    48      0.163734  10 C  pz               38     -0.158132   9 H  s         
+    39     -0.144099   9 H  s                 9      0.136035   1 C  pz        
+     4      0.133371   1 C  py               43      0.130485  10 C  py        
+    14      0.129691   2 C  pz               21      0.130011   4 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.843312D-01
+              MO Center= -8.0D-01,  9.6D-02, -3.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.264948   1 C  pz                9      0.213286   1 C  pz        
+    44     -0.204131  10 C  pz               19     -0.183841   3 H  s         
+    20     -0.171329   3 H  s                48     -0.164657  10 C  pz        
+    21      0.151395   4 H  s                38      0.151039   9 H  s         
+    49     -0.151747  11 H  s                43     -0.148210  10 C  py        
+
+ Vector   13  Occ=2.000000D+00  E=-3.699142D-01
+              MO Center= -3.0D-01, -5.5D-01,  2.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.209778   1 C  py               23     -0.197694   5 H  s         
+    24     -0.186209   5 H  s                27     -0.183295   6 C  px        
+     8      0.170972   1 C  py                3     -0.161358   1 C  px        
+    42      0.154537  10 C  px                5     -0.147581   1 C  pz        
+    36     -0.141720   8 H  s                37     -0.139746   8 H  s         
+
+ Vector   14  Occ=2.000000D+00  E=-3.618357D-01
+              MO Center=  2.0D-01,  4.6D-01, -2.3D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42     -0.260687  10 C  px               12      0.238894   2 C  px        
+    46     -0.218198  10 C  px                3     -0.188304   1 C  px        
+    51     -0.177141  12 H  s                52     -0.174490  12 H  s         
+    27     -0.168285   6 C  px               16      0.150415   2 C  px        
+     7     -0.143925   1 C  px               50      0.131019  11 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.348715D-01
+              MO Center=  2.9D-01, -2.0D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.253915   2 C  py               43     -0.225077  10 C  py        
+    17      0.174785   2 C  py               47     -0.172047  10 C  py        
+     3     -0.169440   1 C  px               35      0.166772   7 H  s         
+    44      0.161755  10 C  pz                4     -0.159524   1 C  py        
+    28     -0.156608   6 C  py               34      0.150441   7 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.411945D-01
+              MO Center=  5.9D-01, -3.6D-01,  2.9D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.327780   6 C  pz               29      0.302022   6 C  pz        
+    18      0.276784   2 C  pz               14      0.269494   2 C  pz        
+    32      0.184703   6 C  py               28      0.173183   6 C  py        
+    13      0.139760   2 C  py               17      0.139362   2 C  py        
+    39      0.135685   9 H  s                20      0.128010   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.700926D-02
+              MO Center=  5.0D-01, -3.5D-01,  2.6D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.549916   6 C  pz               18      0.530512   2 C  pz        
+    20      0.331804   3 H  s                14      0.323601   2 C  pz        
+    32     -0.319667   6 C  py               17      0.297168   2 C  py        
+    29     -0.291046   6 C  pz               39      0.287830   9 H  s         
+    22     -0.231756   4 H  s                50     -0.217884  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.174259D-01
+              MO Center= -2.4D-01,  4.2D-02, -1.3D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.238031   1 C  s                45      1.204751  10 C  s         
+    22     -0.660679   4 H  s                24     -0.654440   5 H  s         
+    30      0.646432   6 C  s                52     -0.648926  12 H  s         
+    39     -0.640165   9 H  s                50     -0.628241  11 H  s         
+    20     -0.622311   3 H  s                37     -0.531107   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.552225D-01
+              MO Center= -1.4D-01,  8.0D-02, -9.9D-02, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.831010  12 H  s                24      0.790157   5 H  s         
+    46     -0.778733  10 C  px               22     -0.645566   4 H  s         
+    39     -0.643948   9 H  s                50     -0.623513  11 H  s         
+    20     -0.548655   3 H  s                 8      0.517680   1 C  py        
+    37      0.518023   8 H  s                30     -0.441130   6 C  s         
+
+ Vector   20  Occ=0.000000D+00  E= 1.679982D-01
+              MO Center=  5.8D-01, -4.5D-01,  3.8D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -0.978226   8 H  s                35      0.959678   7 H  s         
+    24      0.666536   5 H  s                32      0.667592   6 C  py        
+     8      0.588066   1 C  py               52     -0.510749  12 H  s         
+    45     -0.427300  10 C  s                46      0.427523  10 C  px        
+    31      0.420257   6 C  px                6      0.403877   1 C  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.822970D-01
+              MO Center= -6.9D-01,  1.0D-01, -3.4D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.737171   1 C  s                45     -1.560192  10 C  s         
+    39      0.863943   9 H  s                22     -0.811095   4 H  s         
+    20     -0.798022   3 H  s                24     -0.775774   5 H  s         
+    52      0.702444  12 H  s                50      0.670126  11 H  s         
+     7     -0.289341   1 C  px               48      0.288571  10 C  pz        
+
+ Vector   22  Occ=0.000000D+00  E= 1.914046D-01
+              MO Center=  4.3D-02, -4.2D-02, -2.1D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.097606   6 C  s                39      0.865643   9 H  s         
+    50     -0.766840  11 H  s                35     -0.694179   7 H  s         
+    20      0.668067   3 H  s                37     -0.658121   8 H  s         
+    48      0.645693  10 C  pz               22     -0.566942   4 H  s         
+     6     -0.511181   1 C  s                24      0.490772   5 H  s         
+
+ Vector   23  Occ=0.000000D+00  E= 1.984237D-01
+              MO Center=  2.9D-01, -1.8D-01,  3.0D-01, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.452904   6 C  s                35     -0.912912   7 H  s         
+    45     -0.813033  10 C  s                37     -0.775669   8 H  s         
+    22      0.665778   4 H  s                50      0.651990  11 H  s         
+    52      0.647995  12 H  s                 9     -0.637707   1 C  pz        
+    20     -0.594468   3 H  s                 6     -0.534755   1 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.038682D-01
+              MO Center= -9.4D-01,  2.4D-01, -4.4D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.070387   3 H  s                50      0.978341  11 H  s         
+    22     -0.946337   4 H  s                39     -0.901381   9 H  s         
+     9      0.857285   1 C  pz               48     -0.736802  10 C  pz        
+    47     -0.476256  10 C  py                8      0.398797   1 C  py        
+    45     -0.285225  10 C  s                 7     -0.244996   1 C  px        
+
+ Vector   25  Occ=0.000000D+00  E= 2.362918D-01
+              MO Center=  2.9D-01, -1.5D-01,  1.9D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.053841  12 H  s                24      1.032380   5 H  s         
+    46      0.846672  10 C  px               35     -0.816315   7 H  s         
+    37      0.740536   8 H  s                 8      0.631510   1 C  py        
+    45      0.555770  10 C  s                50      0.548292  11 H  s         
+    22     -0.542966   4 H  s                32     -0.505630   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.568208D-01
+              MO Center= -2.3D-01, -1.0D-02, -1.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.911825   2 C  s                45     -1.124924  10 C  s         
+     6     -1.084177   1 C  s                47      0.988423  10 C  py        
+     7     -0.982984   1 C  px               30     -0.753158   6 C  s         
+    16     -0.594072   2 C  px                8     -0.556338   1 C  py        
+    48     -0.406909  10 C  pz               18     -0.355030   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.472894D-01
+              MO Center=  2.7D-01, -1.4D-01,  1.0D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.818233   2 C  py               16      1.373052   2 C  px        
+     7      1.312205   1 C  px               32     -1.214445   6 C  py        
+    45     -1.211115  10 C  s                 6      1.153219   1 C  s         
+    37      1.145496   8 H  s                47      1.142584  10 C  py        
+    35     -1.091484   7 H  s                18     -0.770007   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.339949D-01
+              MO Center=  1.1D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.932561   6 C  s                16     -2.597483   2 C  px        
+    31     -2.436031   6 C  px               15     -2.307560   2 C  s         
+    17      1.256667   2 C  py               18     -1.188529   2 C  pz        
+    32      1.131967   6 C  py               33     -1.021082   6 C  pz        
+     8     -0.854392   1 C  py               46      0.830067  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.527191D-01
+              MO Center= -3.9D-01,  8.8D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.589397  10 C  px                8      0.561803   1 C  py        
+     4     -0.455049   1 C  py               42      0.452977  10 C  px        
+    23      0.366632   5 H  s                 9     -0.357603   1 C  pz        
+    51      0.358188  12 H  s                47     -0.347787  10 C  py        
+    15     -0.303704   2 C  s                27     -0.304989   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.920571D-01
+              MO Center= -3.7D-01, -5.6D-01,  1.8D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.080969   1 C  px                3     -0.710042   1 C  px        
+    16      0.612095   2 C  px               32     -0.558241   6 C  py        
+    46     -0.459842  10 C  px               31     -0.428090   6 C  px        
+     6      0.350913   1 C  s                48     -0.335106  10 C  pz        
+    15     -0.317975   2 C  s                27      0.316953   6 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.043464D-01
+              MO Center=  4.1D-01, -1.4D-01,  1.0D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.692068  10 C  py               29     -0.608330   6 C  pz        
+     9      0.550001   1 C  pz               33      0.552237   6 C  pz        
+    14     -0.423942   2 C  pz               43     -0.382123  10 C  py        
+    17      0.296000   2 C  py                5     -0.276329   1 C  pz        
+    49     -0.274661  11 H  s                13     -0.253179   2 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.180475D-01
+              MO Center=  2.2D-01,  3.4D-01, -1.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.808907  10 C  py               16      0.744677   2 C  px        
+    48      0.636614  10 C  pz                8      0.580313   1 C  py        
+    15     -0.579728   2 C  s                43      0.566238  10 C  py        
+     7      0.483505   1 C  px               30     -0.474462   6 C  s         
+    44     -0.475131  10 C  pz               18      0.441971   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.697239D-01
+              MO Center= -3.3D-01,  1.2D-01, -1.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.914407  10 C  pz                9     -0.780064   1 C  pz        
+    44     -0.575458  10 C  pz               47      0.568383  10 C  py        
+     8     -0.561206   1 C  py                5      0.476719   1 C  pz        
+    19     -0.343842   3 H  s                21      0.319465   4 H  s         
+    38      0.318725   9 H  s                 4      0.316116   1 C  py        
+
+ Vector   34  Occ=0.000000D+00  E= 8.169726D-01
+              MO Center=  6.5D-01, -2.6D-01,  3.3D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.756468   6 C  pz               29     -0.651905   6 C  pz        
+    17     -0.533108   2 C  py               32      0.515685   6 C  py        
+    28     -0.449624   6 C  py               48     -0.391904  10 C  pz        
+    16      0.382364   2 C  px               14      0.366419   2 C  pz        
+    30     -0.351292   6 C  s                13      0.294074   2 C  py        
+
+ Vector   35  Occ=0.000000D+00  E= 8.451904D-01
+              MO Center=  3.6D-01, -1.2D-01,  1.5D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.841933   2 C  px               17      0.707537   2 C  py        
+    47      0.647278  10 C  py               13     -0.607751   2 C  py        
+     8      0.582490   1 C  py               30     -0.574900   6 C  s         
+    34      0.486736   7 H  s                48     -0.469678  10 C  pz        
+    51     -0.368801  12 H  s                 6      0.364792   1 C  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.510337D-01
+              MO Center=  8.9D-01, -4.7D-01,  4.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.676794   1 C  px               36     -0.642998   8 H  s         
+    12     -0.575564   2 C  px               17      0.536377   2 C  py        
+    30      0.517155   6 C  s                31      0.452640   6 C  px        
+    34     -0.434732   7 H  s                27     -0.411786   6 C  px        
+    16      0.408385   2 C  px               46      0.372453  10 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.888372D-01
+              MO Center= -1.3D-01, -2.4D-01,  1.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.475541   2 C  pz               16      1.282412   2 C  px        
+    30     -1.166468   6 C  s                 9     -1.017091   1 C  pz        
+    46     -0.864145  10 C  px               45      0.802655  10 C  s         
+    17     -0.677652   2 C  py                6      0.636995   1 C  s         
+    14     -0.543453   2 C  pz                7     -0.540116   1 C  px        
+
+ Vector   38  Occ=0.000000D+00  E= 9.301212D-01
+              MO Center= -2.0D-01, -6.5D-02, -6.1D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.149493   1 C  py               17     -1.072280   2 C  py        
+    48      1.044937  10 C  pz               16      0.995320   2 C  px        
+     9      0.861766   1 C  pz               30     -0.707116   6 C  s         
+    22     -0.701931   4 H  s                47      0.698557  10 C  py        
+    46     -0.693681  10 C  px               18     -0.679498   2 C  pz        
+
+ Vector   39  Occ=0.000000D+00  E= 9.710318D-01
+              MO Center= -6.3D-01,  1.2D-01, -3.5D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.987696   2 C  px               30     -0.778530   6 C  s         
+    46     -0.549381  10 C  px               18      0.545912   2 C  pz        
+    19      0.529154   3 H  s                38      0.520786   9 H  s         
+    21      0.483095   4 H  s                20     -0.476812   3 H  s         
+    49      0.454787  11 H  s                 8      0.416643   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.931930D-01
+              MO Center=  1.2D-01,  1.3D-02, -4.9D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.404239  10 C  px               17     -1.043632   2 C  py        
+    52     -0.873647  12 H  s                16     -0.853261   2 C  px        
+     8      0.799887   1 C  py                9     -0.794226   1 C  pz        
+     6     -0.747643   1 C  s                24      0.747603   5 H  s         
+    37     -0.708905   8 H  s                45      0.675982  10 C  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.038969D+00
+              MO Center= -7.4D-01,  6.1D-02, -3.2D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.774414   3 H  s                18      0.732091   2 C  pz        
+    19     -0.631472   3 H  s                39      0.574134   9 H  s         
+    22     -0.569464   4 H  s                21      0.555319   4 H  s         
+    50     -0.543442  11 H  s                49      0.513421  11 H  s         
+    38     -0.501546   9 H  s                 5     -0.401083   1 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.054300D+00
+              MO Center=  8.5D-01, -5.1D-01,  5.2D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.456452   6 C  py               35      1.303498   7 H  s         
+    37     -1.300138   8 H  s                31      0.952895   6 C  px        
+    46     -0.744846  10 C  px               28     -0.713606   6 C  py        
+    22      0.643157   4 H  s                33     -0.600930   6 C  pz        
+     8     -0.543318   1 C  py               52      0.502001  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077336D+00
+              MO Center= -7.8D-01,  4.1D-01, -6.8D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.094706   9 H  s                20     -0.940904   3 H  s         
+    50     -0.883307  11 H  s                22      0.831434   4 H  s         
+    38     -0.693379   9 H  s                49      0.561567  11 H  s         
+     9     -0.552329   1 C  pz               48      0.551922  10 C  pz        
+    19      0.541526   3 H  s                21     -0.505896   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.090420D+00
+              MO Center= -3.7D-01, -5.6D-01,  2.5D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.925578   5 H  s                24     -0.742977   5 H  s         
+    17     -0.609777   2 C  py               51     -0.595564  12 H  s         
+    32     -0.551956   6 C  py               46      0.523056  10 C  px        
+     7     -0.477207   1 C  px               31     -0.467123   6 C  px        
+    16     -0.366664   2 C  px               45      0.363442  10 C  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.114059D+00
+              MO Center=  4.1D-01,  1.0D-01, -8.7D-05, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.907528   5 H  s                52      0.895035  12 H  s         
+    51     -0.856286  12 H  s                35     -0.630591   7 H  s         
+    23     -0.612122   5 H  s                37     -0.568720   8 H  s         
+    31      0.519730   6 C  px                6     -0.475983   1 C  s         
+    30      0.470298   6 C  s                32     -0.423206   6 C  py        
+
+ Vector   46  Occ=0.000000D+00  E= 1.145748D+00
+              MO Center= -4.7D-01,  4.7D-01, -4.1D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.941373  12 H  s                47      0.920391  10 C  py        
+     8      0.715468   1 C  py               24      0.685959   5 H  s         
+    46      0.675524  10 C  px                6     -0.597900   1 C  s         
+    50     -0.557093  11 H  s                49      0.523764  11 H  s         
+    38      0.518448   9 H  s                45      0.492727  10 C  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.164409D+00
+              MO Center=  1.8D-01, -2.7D-01,  2.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.743718   2 C  px               30     -1.674049   6 C  s         
+    31      1.477907   6 C  px               17     -1.385119   2 C  py        
+    18      1.272906   2 C  pz               45      0.779492  10 C  s         
+    35     -0.753931   7 H  s                37     -0.707677   8 H  s         
+     8      0.670167   1 C  py               12     -0.665266   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.424703D+00
+              MO Center=  4.9D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.294915   6 C  s                26     -1.247746   6 C  s         
+    11     -0.934515   2 C  s                15      0.902305   2 C  s         
+    16     -0.843473   2 C  px               37     -0.628503   8 H  s         
+    35     -0.594666   7 H  s                45      0.572829  10 C  s         
+     2     -0.550664   1 C  s                41     -0.541189  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.523380D+00
+              MO Center=  6.7D-01, -4.4D-01,  3.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.110668   2 C  py               16      2.267965   2 C  px        
+    32     -2.277726   6 C  py               45     -1.582559  10 C  s         
+    31     -1.475889   6 C  px               18     -1.340696   2 C  pz        
+     6      1.309602   1 C  s                33      1.030556   6 C  pz        
+     7      0.845975   1 C  px               35     -0.819527   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.750982D+00
+              MO Center=  4.4D-01, -2.5D-01,  1.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.723413   6 C  s                 6     -2.158694   1 C  s         
+    16     -1.875495   2 C  px               45     -1.761611  10 C  s         
+    15     -1.698761   2 C  s                26     -1.302749   6 C  s         
+     2      0.967623   1 C  s                41      0.961370  10 C  s         
+    31     -0.870661   6 C  px               32      0.702618   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.908903D+00
+              MO Center=  1.0D-01, -4.3D-02,  3.5D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.100070   2 C  s                45     -2.853468  10 C  s         
+     6     -2.400469   1 C  s                30     -2.349868   6 C  s         
+    11     -1.646471   2 C  s                41      1.014787  10 C  s         
+     2      0.833994   1 C  s                31      0.666631   6 C  px        
+     7     -0.579511   1 C  px               47      0.544555  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.043292D+00
+              MO Center= -5.6D-01,  1.1D-01, -2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.196726   1 C  s                45     -3.937958  10 C  s         
+    17      2.241566   2 C  py               16      1.645818   2 C  px        
+     2     -1.532626   1 C  s                41      1.456136  10 C  s         
+    18     -0.917862   2 C  pz               32     -0.837318   6 C  py        
+     7      0.784485   1 C  px               47      0.777772  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16169762 y =  -0.23199757 z =   0.10949940
+
+ moments of inertia (a.u.)
+ ------------------
+         209.575155587667         -23.568073602891         -23.039464700266
+         -23.568073602891         248.199433918066          74.685932870080
+         -23.039464700266          74.685932870080         339.621480624674
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.163883     -2.077643     -2.077643      3.991403
+     1   0 1 0      0.048871      3.512673      3.512673     -6.976475
+     1   0 0 1     -0.104644     -1.428776     -1.428776      2.752908
+
+     2   2 0 0    -19.086631    -71.182601    -71.182601    123.278572
+     2   1 1 0      0.389094     -7.283019     -7.283019     14.955132
+     2   1 0 1      0.102756     -7.010346     -7.010346     14.123447
+     2   0 2 0    -19.477315    -60.122480    -60.122480    100.767645
+     2   0 1 1     -0.613839     23.503102     23.503102    -47.620044
+     2   0 0 2    -20.506234    -30.972629    -30.972629     41.439023
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.251478  -1.551792   0.354362    0.005924   0.003450  -0.003058
+   2 C       0.305981  -0.289799   0.255186   -0.001312  -0.000364   0.001052
+   3 H      -2.936058  -2.055547  -1.555463   -0.003864  -0.002070  -0.003119
+   4 H      -3.679977  -0.275738   1.177054   -0.002654   0.001967   0.000211
+   5 H      -2.178947  -3.287015   1.483806    0.001031  -0.001010   0.000302
+   6 C       2.416775  -1.296483   1.167243    0.000358   0.003017  -0.005012
+   7 H       2.377764  -3.072738   2.175626   -0.003554   0.003353  -0.001084
+   8 H       4.213109  -0.336512   0.933447   -0.001291   0.001792  -0.002535
+   9 H      -0.102285   1.566063  -3.166716    0.000912  -0.012422  -0.000785
+  10 C       0.375775   2.134332  -1.211640    0.005396   0.000375   0.009549
+  11 H      -1.027222   3.489479  -0.488286   -0.000832   0.001398   0.004437
+  12 H       2.242696   3.017980  -1.197465   -0.000114   0.000514   0.000042
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   4 energy=       -156.370709
+ string: running bead                     5
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     79.6
+   Time prior to 1st pass:     79.6
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3711251726 -2.76D+02  4.92D-04  5.41D-04    79.7
+ d= 0,ls=0.0,diis     2   -156.3711784812 -5.33D-05  3.18D-04  2.02D-04    79.7
+ d= 0,ls=0.0,diis     3   -156.3711945805 -1.61D-05  1.56D-04  7.69D-05    79.7
+ d= 0,ls=0.0,diis     4   -156.3712036141 -9.03D-06  4.00D-05  1.05D-05    79.8
+ d= 0,ls=0.0,diis     5   -156.3712049955 -1.38D-06  2.72D-06  1.70D-08    79.8
+ d= 0,ls=0.0,diis     6   -156.3712049975 -2.06D-09  1.21D-06  3.38D-09    79.8
+
+
+         Total DFT energy =     -156.371204997522
+      One electron energy =     -445.720150102623
+           Coulomb energy =      194.128899825347
+    Exchange-Corr. energy =      -24.595930954178
+ Nuclear repulsion energy =      119.815976233932
+
+ Numeric. integr. density =       31.999996564111
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012698D+01
+              MO Center=  1.6D-01, -1.6D-01,  1.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985172   2 C  s                11      0.110159   2 C  s         
+    15     -0.096478   2 C  s                30      0.033756   6 C  s         
+     1     -0.031122   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011521D+01
+              MO Center= -1.2D+00, -8.1D-01,  1.8D-01, r^2= 7.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.982831   1 C  s                 2      0.112261   1 C  s         
+     6     -0.094709   1 C  s                40     -0.078229  10 C  s         
+    10      0.028755   2 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011182D+01
+              MO Center=  1.9D-01,  1.1D+00, -6.4D-01, r^2= 7.0D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.982872  10 C  s                41      0.112087  10 C  s         
+    45     -0.093774  10 C  s                 1      0.076752   1 C  s         
+    10      0.025389   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009947D+01
+              MO Center=  1.3D+00, -6.8D-01,  6.2D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985170   6 C  s                26      0.106620   6 C  s         
+    30     -0.081998   6 C  s                15      0.025915   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.070013D-01
+              MO Center=  1.3D-01, -1.1D-01,  5.7D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.332645   2 C  s                45      0.243228  10 C  s         
+     6      0.230281   1 C  s                30      0.196812   6 C  s         
+    11      0.172602   2 C  s                10     -0.163202   2 C  s         
+    26      0.113029   6 C  s                25     -0.102389   6 C  s         
+    40     -0.102215  10 C  s                41      0.101412  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.902053D-01
+              MO Center= -5.6D-01, -7.6D-02, -1.1D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.504672   1 C  s                45     -0.412379  10 C  s         
+     1     -0.165231   1 C  s                 2      0.156429   1 C  s         
+    40      0.134487  10 C  s                41     -0.126439  10 C  s         
+    13     -0.102651   2 C  py               12     -0.100737   2 C  px        
+    23      0.099835   5 H  s                19      0.092671   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.788206D-01
+              MO Center=  4.9D-01, -1.1D-01,  1.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.414543   6 C  s                45     -0.352436  10 C  s         
+     6     -0.219165   1 C  s                26      0.172061   6 C  s         
+    25     -0.163570   6 C  s                12      0.153289   2 C  px        
+    40      0.114790  10 C  s                41     -0.109824  10 C  s         
+    34      0.097227   7 H  s                13     -0.095576   2 C  py        
+
+ Vector    8  Occ=2.000000D+00  E=-5.186556D-01
+              MO Center=  4.2D-01, -2.7D-01,  2.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.468409   2 C  s                30     -0.278832   6 C  s         
+    45     -0.197628  10 C  s                 6     -0.188952   1 C  s         
+    27     -0.177570   6 C  px                3      0.147829   1 C  px        
+    43     -0.142953  10 C  py               11      0.137948   2 C  s         
+    10     -0.134002   2 C  s                36     -0.126577   8 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.536423D-01
+              MO Center=  4.6D-01, -3.0D-01,  2.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.229703   6 C  py                3     -0.166746   1 C  px        
+    34     -0.162504   7 H  s                32      0.145050   6 C  py        
+    13      0.141887   2 C  py               12      0.138903   2 C  px        
+    42      0.130385  10 C  px               35     -0.128826   7 H  s         
+    36      0.129026   8 H  s                29     -0.114311   6 C  pz        
+
+ Vector   10  Occ=2.000000D+00  E=-4.442296D-01
+              MO Center=  2.2D-01, -1.5D-01,  1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      0.202786   6 C  px                4      0.192081   1 C  py        
+    42     -0.181560  10 C  px               12     -0.173406   2 C  px        
+    51     -0.149851  12 H  s                23     -0.148634   5 H  s         
+    30      0.140222   6 C  s                 8      0.137387   1 C  py        
+    46     -0.133482  10 C  px               43     -0.130950  10 C  py        
+
+ Vector   11  Occ=2.000000D+00  E=-4.321072D-01
+              MO Center= -5.0D-01,  2.4D-01, -3.2D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.221817  10 C  pz                5      0.190467   1 C  pz        
+    48      0.162405  10 C  pz               38     -0.154046   9 H  s         
+     9      0.140803   1 C  pz               39     -0.141260   9 H  s         
+    14      0.132269   2 C  pz                4      0.131358   1 C  py        
+    21      0.131168   4 H  s                49      0.130986  11 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.835917D-01
+              MO Center= -7.9D-01,  1.3D-01, -3.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.260180   1 C  pz                9      0.209748   1 C  pz        
+    44     -0.209282  10 C  pz               19     -0.180353   3 H  s         
+    48     -0.169067  10 C  pz               20     -0.168118   3 H  s         
+    49     -0.155034  11 H  s                21      0.152514   4 H  s         
+    38      0.151597   9 H  s                43     -0.147674  10 C  py        
+
+ Vector   13  Occ=2.000000D+00  E=-3.696978D-01
+              MO Center= -2.8D-01, -5.3D-01,  2.5D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.210163   1 C  py               23     -0.198202   5 H  s         
+    24     -0.187159   5 H  s                27     -0.176496   6 C  px        
+     8      0.171042   1 C  py               42      0.161975  10 C  px        
+     3     -0.155207   1 C  px                5     -0.149572   1 C  pz        
+    36     -0.139926   8 H  s                37     -0.137223   8 H  s         
+
+ Vector   14  Occ=2.000000D+00  E=-3.624119D-01
+              MO Center=  1.8D-01,  4.2D-01, -2.2D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42     -0.255026  10 C  px               12      0.240794   2 C  px        
+    46     -0.213931  10 C  px                3     -0.192366   1 C  px        
+    27     -0.173222   6 C  px               51     -0.172513  12 H  s         
+    52     -0.169308  12 H  s                16      0.152105   2 C  px        
+     7     -0.146982   1 C  px               50      0.126546  11 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.353063D-01
+              MO Center=  2.9D-01, -2.1D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.252131   2 C  py               43     -0.226997  10 C  py        
+    17      0.173336   2 C  py               47     -0.173567  10 C  py        
+     3     -0.171033   1 C  px               35      0.166377   7 H  s         
+     4     -0.158997   1 C  py               28     -0.156532   6 C  py        
+    44      0.156935  10 C  pz               34      0.150280   7 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.413126D-01
+              MO Center=  5.9D-01, -3.6D-01,  2.9D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.326561   6 C  pz               29      0.300964   6 C  pz        
+    18      0.274485   2 C  pz               14      0.268267   2 C  pz        
+    32      0.185806   6 C  py               28      0.173849   6 C  py        
+    13      0.141663   2 C  py               17      0.141675   2 C  py        
+    39      0.135499   9 H  s                20      0.127856   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.689224D-02
+              MO Center=  5.1D-01, -3.5D-01,  2.6D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.548696   6 C  pz               18      0.529101   2 C  pz        
+    14      0.322522   2 C  pz               20      0.323476   3 H  s         
+    32     -0.320761   6 C  py               17      0.298287   2 C  py        
+    29     -0.291155   6 C  pz               39      0.283643   9 H  s         
+    22     -0.240022   4 H  s                50     -0.226721  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.174319D-01
+              MO Center= -2.4D-01,  3.5D-02, -1.3D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.237226   1 C  s                45      1.205183  10 C  s         
+    24     -0.660187   5 H  s                22     -0.655671   4 H  s         
+    52     -0.652192  12 H  s                30      0.648007   6 C  s         
+    39     -0.638309   9 H  s                20     -0.622359   3 H  s         
+    50     -0.625191  11 H  s                37     -0.528746   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.552568D-01
+              MO Center= -1.7D-01,  4.9D-02, -9.7D-02, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.821672  12 H  s                24      0.794970   5 H  s         
+    46     -0.775395  10 C  px               22     -0.653647   4 H  s         
+    39     -0.641135   9 H  s                50     -0.612456  11 H  s         
+    20     -0.572078   3 H  s                 8      0.527882   1 C  py        
+    37      0.499111   8 H  s                35      0.441092   7 H  s         
+
+ Vector   20  Occ=0.000000D+00  E= 1.677987D-01
+              MO Center=  6.0D-01, -4.2D-01,  3.6D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -0.991812   8 H  s                35      0.941884   7 H  s         
+    32      0.660937   6 C  py               24      0.645601   5 H  s         
+     8      0.576007   1 C  py               52     -0.520885  12 H  s         
+    45     -0.448370  10 C  s                46      0.439737  10 C  px        
+    31      0.431754   6 C  px                6      0.418584   1 C  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.820798D-01
+              MO Center= -6.8D-01,  1.1D-01, -3.4D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.724765   1 C  s                45     -1.563010  10 C  s         
+    39      0.862891   9 H  s                22     -0.799818   4 H  s         
+    20     -0.786655   3 H  s                24     -0.786695   5 H  s         
+    52      0.710077  12 H  s                50      0.671218  11 H  s         
+     7     -0.288451   1 C  px               48      0.288331  10 C  pz        
+
+ Vector   22  Occ=0.000000D+00  E= 1.921423D-01
+              MO Center=  4.8D-02, -2.5D-02, -2.1D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.106489   6 C  s                39      0.866916   9 H  s         
+    50     -0.783011  11 H  s                35     -0.704873   7 H  s         
+    48      0.662076  10 C  pz               20      0.655822   3 H  s         
+    37     -0.646857   8 H  s                22     -0.548473   4 H  s         
+     6     -0.524273   1 C  s                24      0.489616   5 H  s         
+
+ Vector   23  Occ=0.000000D+00  E= 1.978790D-01
+              MO Center=  3.3D-01, -1.5D-01,  3.0D-01, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.453567   6 C  s                35     -0.915384   7 H  s         
+    45     -0.810329  10 C  s                37     -0.780683   8 H  s         
+    50      0.680428  11 H  s                52      0.646458  12 H  s         
+    22      0.638643   4 H  s                 9     -0.612995   1 C  pz        
+    20     -0.559012   3 H  s                 6     -0.541857   1 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.030272D-01
+              MO Center= -9.9D-01,  1.9D-01, -4.1D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.086084   3 H  s                22     -0.985274   4 H  s         
+    50      0.951539  11 H  s                 9      0.875234   1 C  pz        
+    39     -0.867891   9 H  s                48     -0.713111  10 C  pz        
+    47     -0.453380  10 C  py                8      0.426048   1 C  py        
+    45     -0.255880  10 C  s                 7     -0.240555   1 C  px        
+
+ Vector   25  Occ=0.000000D+00  E= 2.364444D-01
+              MO Center=  3.0D-01, -1.5D-01,  1.8D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.061564  12 H  s                24      1.027247   5 H  s         
+    46      0.853965  10 C  px               35     -0.812174   7 H  s         
+    37      0.753161   8 H  s                 8      0.618072   1 C  py        
+    50      0.539282  11 H  s                45      0.535843  10 C  s         
+    22     -0.524952   4 H  s                32     -0.510659   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.567028D-01
+              MO Center= -2.3D-01, -1.1D-03, -1.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.919257   2 C  s                45     -1.135500  10 C  s         
+     6     -1.076716   1 C  s                47      0.989057  10 C  py        
+     7     -0.973092   1 C  px               30     -0.754312   6 C  s         
+    16     -0.591026   2 C  px                8     -0.565947   1 C  py        
+    48     -0.421572  10 C  pz               18     -0.345670   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.477070D-01
+              MO Center=  2.6D-01, -1.5D-01,  1.0D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.826805   2 C  py               16      1.371365   2 C  px        
+     7      1.322680   1 C  px               32     -1.208674   6 C  py        
+    45     -1.209027  10 C  s                 6      1.160747   1 C  s         
+    37      1.140498   8 H  s                47      1.143223  10 C  py        
+    35     -1.092199   7 H  s                18     -0.775183   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.345810D-01
+              MO Center=  1.1D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.929351   6 C  s                16     -2.594839   2 C  px        
+    31     -2.433141   6 C  px               15     -2.306081   2 C  s         
+    17      1.249507   2 C  py               18     -1.203251   2 C  pz        
+    32      1.122971   6 C  py               33     -1.045319   6 C  pz        
+     8     -0.852943   1 C  py               46      0.832878  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.529423D-01
+              MO Center= -3.9D-01,  8.7D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.593484  10 C  px                8      0.562503   1 C  py        
+     4     -0.456316   1 C  py               42      0.452981  10 C  px        
+    23      0.366636   5 H  s                51      0.359154  12 H  s         
+     9     -0.355538   1 C  pz               47     -0.343557  10 C  py        
+    15     -0.303521   2 C  s                27     -0.302912   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.927092D-01
+              MO Center= -3.4D-01, -5.3D-01,  1.7D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.073120   1 C  px                3     -0.703450   1 C  px        
+    16      0.583560   2 C  px               32     -0.560579   6 C  py        
+    46     -0.459543  10 C  px               31     -0.436691   6 C  px        
+     6      0.339438   1 C  s                48     -0.335242  10 C  pz        
+    27      0.310753   6 C  px               15     -0.302939   2 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.040398D-01
+              MO Center=  4.0D-01, -1.8D-01,  1.2D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.638125  10 C  py               29      0.605215   6 C  pz        
+     9     -0.544899   1 C  pz               33     -0.545563   6 C  pz        
+    14      0.433858   2 C  pz               43      0.352953  10 C  py        
+     5      0.277386   1 C  pz               48     -0.269258  10 C  pz        
+    49      0.267304  11 H  s                13      0.260945   2 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.175437D-01
+              MO Center=  2.2D-01,  3.5D-01, -1.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.835788  10 C  py               16      0.764327   2 C  px        
+    48      0.625720  10 C  pz               15     -0.588750   2 C  s         
+    43      0.579903  10 C  py                8      0.574858   1 C  py        
+     7      0.500538   1 C  px               30     -0.487099   6 C  s         
+    44     -0.465838  10 C  pz               18      0.448864   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.703006D-01
+              MO Center= -3.3D-01,  1.1D-01, -1.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.911746  10 C  pz                9     -0.796693   1 C  pz        
+    44     -0.570188  10 C  pz               47      0.558308  10 C  py        
+     8     -0.553981   1 C  py                5      0.483719   1 C  pz        
+    19     -0.342458   3 H  s                21      0.322616   4 H  s         
+     4      0.314088   1 C  py               38      0.313228   9 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.171772D-01
+              MO Center=  6.7D-01, -2.8D-01,  3.3D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.778966   6 C  pz               29     -0.667980   6 C  pz        
+    32      0.507520   6 C  py               17     -0.501760   2 C  py        
+    28     -0.440700   6 C  py               14      0.381935   2 C  pz        
+    48     -0.362808  10 C  pz               16      0.321849   2 C  px        
+    18     -0.310563   2 C  pz               13      0.297453   2 C  py        
+
+ Vector   35  Occ=0.000000D+00  E= 8.458602D-01
+              MO Center=  3.1D-01, -1.1D-01,  1.2D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.846951   2 C  px               17      0.732695   2 C  py        
+    47      0.670764  10 C  py               13     -0.604052   2 C  py        
+     8      0.597435   1 C  py               30     -0.536306   6 C  s         
+    48     -0.479097  10 C  pz               34      0.470338   7 H  s         
+     7      0.385608   1 C  px               51     -0.374041  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.504484D-01
+              MO Center=  9.4D-01, -5.0D-01,  4.8D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.670346   1 C  px               36     -0.650766   8 H  s         
+    12     -0.559810   2 C  px               30      0.557292   6 C  s         
+    17      0.521849   2 C  py               31      0.461341   6 C  px        
+    34     -0.456659   7 H  s                27     -0.424188   6 C  px        
+    46      0.386730  10 C  px               16      0.355229   2 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.910857D-01
+              MO Center= -1.4D-01, -2.1D-01,  1.1D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.423993   2 C  pz               16      1.397282   2 C  px        
+    30     -1.249301   6 C  s                 9     -0.991263   1 C  pz        
+    46     -0.929705  10 C  px               45      0.821472  10 C  s         
+    17     -0.735568   2 C  py                6      0.665319   1 C  s         
+     7     -0.559327   1 C  px               24      0.524880   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.294470D-01
+              MO Center= -2.0D-01, -7.1D-02, -6.0D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.109093   1 C  py               48      1.070884  10 C  pz        
+    17     -1.036759   2 C  py                9      0.928879   1 C  pz        
+    16      0.897681   2 C  px               18     -0.769305   2 C  pz        
+    47      0.704064  10 C  py               22     -0.688896   4 H  s         
+    50     -0.636654  11 H  s                46     -0.633286  10 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 9.698591D-01
+              MO Center= -6.2D-01,  1.4D-01, -3.5D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.997462   2 C  px               30     -0.765213   6 C  s         
+    46     -0.573491  10 C  px               19      0.522761   3 H  s         
+    38      0.524974   9 H  s                18      0.500085   2 C  pz        
+    21      0.485869   4 H  s                49      0.459466  11 H  s         
+    20     -0.446066   3 H  s                50     -0.414270  11 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.932549D-01
+              MO Center=  9.5D-02, -1.3D-02, -3.9D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.391914  10 C  px               17     -1.049761   2 C  py        
+    52     -0.861514  12 H  s                 8      0.819807   1 C  py        
+    16     -0.822838   2 C  px                9     -0.787364   1 C  pz        
+    24      0.759904   5 H  s                 6     -0.734225   1 C  s         
+    37     -0.708161   8 H  s                45      0.680470  10 C  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.038662D+00
+              MO Center= -7.6D-01,  9.4D-02, -3.3D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.752139   3 H  s                18      0.734683   2 C  pz        
+    19     -0.624588   3 H  s                22     -0.588840   4 H  s         
+    39      0.587582   9 H  s                21      0.562260   4 H  s         
+    50     -0.556075  11 H  s                49      0.522364  11 H  s         
+    38     -0.513841   9 H  s                14     -0.394641   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053945D+00
+              MO Center=  9.0D-01, -5.3D-01,  5.2D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.471101   6 C  py               35      1.320968   7 H  s         
+    37     -1.316131   8 H  s                31      0.970599   6 C  px        
+    46     -0.727535  10 C  px               28     -0.719870   6 C  py        
+    33     -0.615496   6 C  pz               22      0.593667   4 H  s         
+     8     -0.525557   1 C  py               52      0.487201  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.075737D+00
+              MO Center= -8.4D-01,  4.2D-01, -6.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.072610   9 H  s                20     -0.947942   3 H  s         
+    50     -0.905965  11 H  s                22      0.859969   4 H  s         
+    38     -0.674445   9 H  s                49      0.571637  11 H  s         
+     9     -0.559526   1 C  pz               48      0.562093  10 C  pz        
+    19      0.551407   3 H  s                21     -0.523886   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.090617D+00
+              MO Center= -3.6D-01, -5.8D-01,  2.5D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.930899   5 H  s                24     -0.751089   5 H  s         
+    17     -0.630546   2 C  py               51     -0.595193  12 H  s         
+    32     -0.551807   6 C  py               46      0.517347  10 C  px        
+     7     -0.490041   1 C  px               31     -0.464759   6 C  px        
+    45      0.371965  10 C  s                16     -0.350506   2 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.113323D+00
+              MO Center=  4.7D-01,  1.5D-01, -1.9D-02, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.931716  12 H  s                24      0.883249   5 H  s         
+    51     -0.871936  12 H  s                35     -0.629733   7 H  s         
+    23     -0.601842   5 H  s                37     -0.580505   8 H  s         
+    31      0.530598   6 C  px                6     -0.456332   1 C  s         
+    30      0.451142   6 C  s                32     -0.425871   6 C  py        
+
+ Vector   46  Occ=0.000000D+00  E= 1.145081D+00
+              MO Center= -5.4D-01,  4.4D-01, -4.1D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.921787  12 H  s                47      0.875872  10 C  py        
+     8      0.759398   1 C  py               24      0.710803   5 H  s         
+    46      0.688379  10 C  px                6     -0.590304   1 C  s         
+    50     -0.537317  11 H  s                45      0.528671  10 C  s         
+    49      0.520098  11 H  s                38      0.512939   9 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.164995D+00
+              MO Center=  2.1D-01, -2.6D-01,  2.3D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.765060   2 C  px               30     -1.688530   6 C  s         
+    31      1.489381   6 C  px               17     -1.394490   2 C  py        
+    18      1.302049   2 C  pz               35     -0.754331   7 H  s         
+    45      0.752162  10 C  s                37     -0.724847   8 H  s         
+    12     -0.669462   2 C  px               15      0.670596   2 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.423562D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.284092   6 C  s                26     -1.244659   6 C  s         
+    11     -0.936356   2 C  s                15      0.909441   2 C  s         
+    16     -0.835173   2 C  px               37     -0.627569   8 H  s         
+    35     -0.595949   7 H  s                45      0.573380  10 C  s         
+     2     -0.550252   1 C  s                41     -0.543783  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.524763D+00
+              MO Center=  6.7D-01, -4.3D-01,  3.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.118050   2 C  py               16      2.269918   2 C  px        
+    32     -2.271121   6 C  py               45     -1.563824  10 C  s         
+    31     -1.488516   6 C  px               18     -1.346991   2 C  pz        
+     6      1.318195   1 C  s                33      1.025611   6 C  pz        
+     7      0.855258   1 C  px               35     -0.812197   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.750048D+00
+              MO Center=  4.4D-01, -2.6D-01,  1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.748369   6 C  s                 6     -2.130945   1 C  s         
+    16     -1.866989   2 C  px               45     -1.773617  10 C  s         
+    15     -1.718158   2 C  s                26     -1.308561   6 C  s         
+     2      0.962367   1 C  s                41      0.957496  10 C  s         
+    31     -0.890263   6 C  px               11      0.683152   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.910185D+00
+              MO Center=  9.0D-02, -5.8D-02,  3.3D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.090171   2 C  s                45     -2.817622  10 C  s         
+     6     -2.459332   1 C  s                30     -2.331226   6 C  s         
+    11     -1.643491   2 C  s                41      1.003579  10 C  s         
+     2      0.855687   1 C  s                31      0.666715   6 C  px        
+     7     -0.589699   1 C  px               47      0.534059  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.042824D+00
+              MO Center= -5.5D-01,  1.2D-01, -2.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.174009   1 C  s                45     -3.976828  10 C  s         
+    17      2.262740   2 C  py               16      1.644910   2 C  px        
+     2     -1.523079   1 C  s                41      1.463579  10 C  s         
+    18     -0.940036   2 C  pz               32     -0.851025   6 C  py        
+     7      0.781177   1 C  px               47      0.783387  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16270732 y =  -0.23309759 z =   0.10423414
+
+ moments of inertia (a.u.)
+ ------------------
+         210.139322146904         -23.639176264902         -23.204317503596
+         -23.639176264902         248.325079246439          75.074574709475
+         -23.204317503596          75.074574709475         339.445909462896
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.165116     -2.085814     -2.085814      4.006513
+     1   0 1 0      0.052221      3.523992      3.523992     -6.995764
+     1   0 0 1     -0.099535     -1.354247     -1.354247      2.608959
+
+     2   2 0 0    -19.079523    -71.097365    -71.097365    123.115207
+     2   1 1 0      0.391332     -7.297043     -7.297043     14.985418
+     2   1 0 1      0.119513     -7.055220     -7.055220     14.229954
+     2   0 2 0    -19.485435    -60.185930    -60.185930    100.886424
+     2   0 1 1     -0.636487     23.617295     23.617295    -47.871078
+     2   0 0 2    -20.495733    -31.105364    -31.105364     41.714995
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.247104  -1.554937   0.352377    0.007020   0.003856  -0.003080
+   2 C       0.309368  -0.295592   0.238467   -0.001414  -0.000720   0.001045
+   3 H      -2.952853  -2.044998  -1.553892   -0.003969  -0.002098  -0.003262
+   4 H      -3.667597  -0.282482   1.199376   -0.003080   0.002172   0.000605
+   5 H      -2.171131  -3.299237   1.471110    0.000764  -0.001571   0.000640
+   6 C       2.416129  -1.294406   1.169169    0.000466   0.003424  -0.004572
+   7 H       2.370374  -3.068990   2.181327   -0.003564   0.003110  -0.001167
+   8 H       4.214729  -0.337623   0.945124   -0.001330   0.001566  -0.002302
+   9 H      -0.148624   1.607394  -3.178606   -0.000247  -0.011035  -0.002315
+  10 C       0.375611   2.134100  -1.220078    0.006606  -0.000142   0.010571
+  11 H      -1.011631   3.491604  -0.469000   -0.001328   0.001135   0.003750
+  12 H       2.249219   3.003579  -1.226093    0.000078   0.000302   0.000086
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   5 energy=       -156.371205
+ string: running bead                     6
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     80.1
+   Time prior to 1st pass:     80.1
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3716591034 -2.76D+02  4.65D-04  4.85D-04    80.1
+ d= 0,ls=0.0,diis     2   -156.3717052267 -4.61D-05  3.04D-04  1.91D-04    80.2
+ d= 0,ls=0.0,diis     3   -156.3717209731 -1.57D-05  1.48D-04  6.89D-05    80.2
+ d= 0,ls=0.0,diis     4   -156.3717290565 -8.08D-06  3.82D-05  9.71D-06    80.3
+ d= 0,ls=0.0,diis     5   -156.3717303264 -1.27D-06  2.62D-06  1.61D-08    80.3
+ d= 0,ls=0.0,diis     6   -156.3717303284 -1.99D-09  1.16D-06  3.04D-09    80.3
+
+
+         Total DFT energy =     -156.371730328355
+      One electron energy =     -445.568547682828
+           Coulomb energy =      194.051442391109
+    Exchange-Corr. energy =      -24.593449040774
+ Nuclear repulsion energy =      119.738824004138
+
+ Numeric. integr. density =       32.000009800319
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012732D+01
+              MO Center=  1.6D-01, -1.6D-01,  1.2D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985190   2 C  s                11      0.110127   2 C  s         
+    15     -0.096326   2 C  s                30      0.033698   6 C  s         
+     1     -0.030262   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011522D+01
+              MO Center= -1.2D+00, -8.1D-01,  1.8D-01, r^2= 8.0D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.982141   1 C  s                 2      0.112188   1 C  s         
+     6     -0.094632   1 C  s                40     -0.086849  10 C  s         
+    10      0.027646   2 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011219D+01
+              MO Center=  1.9D-01,  1.1D+00, -6.4D-01, r^2= 8.0D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.982144  10 C  s                41      0.111957  10 C  s         
+    45     -0.093578  10 C  s                 1      0.085391   1 C  s         
+    10      0.025821   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009978D+01
+              MO Center=  1.3D+00, -6.8D-01,  6.2D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985169   6 C  s                26      0.106604   6 C  s         
+    30     -0.081927   6 C  s                15      0.025853   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.065470D-01
+              MO Center=  1.3D-01, -1.2D-01,  5.6D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.332764   2 C  s                45      0.242263  10 C  s         
+     6      0.231322   1 C  s                30      0.197293   6 C  s         
+    11      0.172741   2 C  s                10     -0.163195   2 C  s         
+    26      0.113249   6 C  s                25     -0.102598   6 C  s         
+    40     -0.101747  10 C  s                41      0.101001  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.900104D-01
+              MO Center= -5.4D-01, -5.2D-02, -1.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.499790   1 C  s                45     -0.418949  10 C  s         
+     1     -0.163675   1 C  s                 2      0.154963   1 C  s         
+    40      0.136697  10 C  s                41     -0.128625  10 C  s         
+    13     -0.104105   2 C  py               23      0.099004   5 H  s         
+    12     -0.098042   2 C  px               19      0.091689   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.787712D-01
+              MO Center=  4.8D-01, -1.3D-01,  1.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.415215   6 C  s                45     -0.345802  10 C  s         
+     6     -0.228675   1 C  s                26      0.172218   6 C  s         
+    25     -0.163673   6 C  s                12      0.154650   2 C  px        
+    40      0.112670  10 C  s                41     -0.107858  10 C  s         
+    34      0.097001   7 H  s                13     -0.093262   2 C  py        
+
+ Vector    8  Occ=2.000000D+00  E=-5.189108D-01
+              MO Center=  4.3D-01, -2.8D-01,  2.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.467710   2 C  s                30     -0.279201   6 C  s         
+    45     -0.196535  10 C  s                 6     -0.188984   1 C  s         
+    27     -0.177332   6 C  px                3      0.147035   1 C  px        
+    43     -0.142689  10 C  py               11      0.138084   2 C  s         
+    10     -0.134030   2 C  s                36     -0.126691   8 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.536560D-01
+              MO Center=  4.6D-01, -3.0D-01,  2.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.228330   6 C  py                3     -0.167777   1 C  px        
+    34     -0.161080   7 H  s                13      0.144207   2 C  py        
+    32      0.144514   6 C  py               12      0.137015   2 C  px        
+    36      0.129959   8 H  s                42      0.130218  10 C  px        
+    35     -0.127800   7 H  s                27      0.114979   6 C  px        
+
+ Vector   10  Occ=2.000000D+00  E=-4.441331D-01
+              MO Center=  2.2D-01, -1.5D-01,  1.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      0.201992   6 C  px                4      0.192684   1 C  py        
+    42     -0.183005  10 C  px               12     -0.175326   2 C  px        
+    51     -0.149921  12 H  s                23     -0.148551   5 H  s         
+    30      0.138771   6 C  s                 8      0.137900   1 C  py        
+    46     -0.134560  10 C  px               43     -0.128635  10 C  py        
+
+ Vector   11  Occ=2.000000D+00  E=-4.312991D-01
+              MO Center= -5.2D-01,  2.3D-01, -3.1D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.219500  10 C  pz                5      0.196039   1 C  pz        
+    48      0.161209  10 C  pz               38     -0.150107   9 H  s         
+     9      0.145088   1 C  pz               39     -0.138334   9 H  s         
+    14      0.134165   2 C  pz               21      0.132458   4 H  s         
+    49      0.131830  11 H  s                 4      0.129687   1 C  py        
+
+ Vector   12  Occ=2.000000D+00  E=-3.830736D-01
+              MO Center= -7.8D-01,  1.6D-01, -3.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.255317   1 C  pz               44     -0.214643  10 C  pz        
+     9      0.205973   1 C  pz               19     -0.176626   3 H  s         
+    48     -0.173504  10 C  pz               20     -0.164445   3 H  s         
+    49     -0.157704  11 H  s                21      0.154038   4 H  s         
+    38      0.152539   9 H  s                43     -0.146824  10 C  py        
+
+ Vector   13  Occ=2.000000D+00  E=-3.694601D-01
+              MO Center= -2.6D-01, -5.0D-01,  2.2D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.210054   1 C  py               23     -0.197890   5 H  s         
+    24     -0.187323   5 H  s                42      0.172466  10 C  px        
+     8      0.170462   1 C  py               27     -0.167783   6 C  px        
+     5     -0.151033   1 C  pz                3     -0.146424   1 C  px        
+    36     -0.137533   8 H  s                37     -0.133843   8 H  s         
+
+ Vector   14  Occ=2.000000D+00  E=-3.629215D-01
+              MO Center=  1.6D-01,  3.7D-01, -2.1D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42     -0.247381  10 C  px               12      0.241685   2 C  px        
+    46     -0.208055  10 C  px                3     -0.196010   1 C  px        
+    27     -0.178852   6 C  px               51     -0.165604  12 H  s         
+    52     -0.161805  12 H  s                16      0.152969   2 C  px        
+     7     -0.149923   1 C  px               39      0.127217   9 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.355936D-01
+              MO Center=  2.9D-01, -2.1D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.249266   2 C  py               43     -0.228158  10 C  py        
+     3     -0.174853   1 C  px               47     -0.174757  10 C  py        
+    17      0.171261   2 C  py               35      0.165004   7 H  s         
+     4     -0.158335   1 C  py               28     -0.155403   6 C  py        
+    44      0.150895  10 C  pz               34      0.149361   7 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.414190D-01
+              MO Center=  5.9D-01, -3.6D-01,  2.9D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.325412   6 C  pz               29      0.299986   6 C  pz        
+    18      0.272215   2 C  pz               14      0.267038   2 C  pz        
+    32      0.186771   6 C  py               28      0.174341   6 C  py        
+    13      0.143925   2 C  py               17      0.144317   2 C  py        
+    39      0.134633   9 H  s                20      0.127564   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.668081D-02
+              MO Center=  5.1D-01, -3.5D-01,  2.6D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.547569   6 C  pz               18      0.527698   2 C  pz        
+    14      0.321483   2 C  pz               32     -0.321326   6 C  py        
+    20      0.313184   3 H  s                17      0.299770   2 C  py        
+    29     -0.291334   6 C  pz               39      0.279362   9 H  s         
+    22     -0.247268   4 H  s                50     -0.235126  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.175421D-01
+              MO Center= -2.4D-01,  2.9D-02, -1.3D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.236220   1 C  s                45      1.207312  10 C  s         
+    24     -0.666066   5 H  s                52     -0.656918  12 H  s         
+    22     -0.649711   4 H  s                30      0.649626   6 C  s         
+    39     -0.635875   9 H  s                20     -0.622414   3 H  s         
+    50     -0.622997  11 H  s                37     -0.526701   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.553853D-01
+              MO Center= -2.0D-01,  2.6D-02, -9.8D-02, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.812079  12 H  s                24      0.798003   5 H  s         
+    46     -0.773215  10 C  px               22     -0.658720   4 H  s         
+    39     -0.639811   9 H  s                50     -0.607505  11 H  s         
+    20     -0.593326   3 H  s                 8      0.535935   1 C  py        
+    37      0.482123   8 H  s                35      0.450017   7 H  s         
+
+ Vector   20  Occ=0.000000D+00  E= 1.675109D-01
+              MO Center=  6.1D-01, -3.9D-01,  3.4D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -0.997634   8 H  s                35      0.930725   7 H  s         
+    32      0.654684   6 C  py               24      0.620695   5 H  s         
+     8      0.561340   1 C  py               52     -0.527338  12 H  s         
+    45     -0.470015  10 C  s                46      0.449383  10 C  px        
+     6      0.438803   1 C  s                31      0.439823   6 C  px        
+
+ Vector   21  Occ=0.000000D+00  E= 1.819057D-01
+              MO Center= -6.6D-01,  1.1D-01, -3.3D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.711066   1 C  s                45     -1.567561  10 C  s         
+    39      0.851187   9 H  s                24     -0.798278   5 H  s         
+    22     -0.788625   4 H  s                20     -0.777081   3 H  s         
+    52      0.721785  12 H  s                50      0.679297  11 H  s         
+     7     -0.289632   1 C  px               48      0.278504  10 C  pz        
+
+ Vector   22  Occ=0.000000D+00  E= 1.928823D-01
+              MO Center=  8.8D-02, -3.3D-02, -1.9D-01, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.144778   6 C  s                39      0.860812   9 H  s         
+    50     -0.773340  11 H  s                35     -0.727685   7 H  s         
+    48      0.662859  10 C  pz               37     -0.658282   8 H  s         
+    20      0.638303   3 H  s                 6     -0.537342   1 C  s         
+    22     -0.529223   4 H  s                24      0.493111   5 H  s         
+
+ Vector   23  Occ=0.000000D+00  E= 1.973013D-01
+              MO Center=  3.2D-01, -1.1D-01,  2.8D-01, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.430558   6 C  s                35     -0.899498   7 H  s         
+    45     -0.788490  10 C  s                37     -0.775101   8 H  s         
+    50      0.716664  11 H  s                22      0.627957   4 H  s         
+    52      0.630821  12 H  s                 9     -0.602488   1 C  pz        
+    48     -0.565016  10 C  pz                6     -0.541646   1 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.023944D-01
+              MO Center= -1.0D+00,  1.6D-01, -3.9D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.095405   3 H  s                22     -1.014689   4 H  s         
+    50      0.929105  11 H  s                 9      0.886556   1 C  pz        
+    39     -0.848760   9 H  s                48     -0.698408  10 C  pz        
+     8      0.449092   1 C  py               47     -0.435975  10 C  py        
+     5      0.236806   1 C  pz                7     -0.232792   1 C  px        
+
+ Vector   25  Occ=0.000000D+00  E= 2.364083D-01
+              MO Center=  3.1D-01, -1.5D-01,  1.7D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.065805  12 H  s                24      1.024753   5 H  s         
+    46      0.859649  10 C  px               35     -0.805356   7 H  s         
+    37      0.761425   8 H  s                 8      0.607405   1 C  py        
+    50      0.529002  11 H  s                22     -0.510664   4 H  s         
+    32     -0.512620   6 C  py               45      0.510212  10 C  s         
+
+ Vector   26  Occ=0.000000D+00  E= 2.560309D-01
+              MO Center= -2.2D-01,  6.5D-03, -1.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.918203   2 C  s                45     -1.138298  10 C  s         
+     6     -1.072898   1 C  s                47      0.986068  10 C  py        
+     7     -0.961919   1 C  px               30     -0.750932   6 C  s         
+    16     -0.589631   2 C  px                8     -0.574284   1 C  py        
+    48     -0.436595  10 C  pz               18     -0.335137   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.477815D-01
+              MO Center=  2.5D-01, -1.6D-01,  1.0D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.832126   2 C  py               16      1.361050   2 C  px        
+     7      1.327845   1 C  px               32     -1.200024   6 C  py        
+    45     -1.202422  10 C  s                 6      1.162937   1 C  s         
+    47      1.141819  10 C  py               37      1.134634   8 H  s         
+    35     -1.093565   7 H  s                18     -0.781055   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.350330D-01
+              MO Center=  1.1D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.921254   6 C  s                16     -2.588788   2 C  px        
+    31     -2.426445   6 C  px               15     -2.306756   2 C  s         
+    17      1.240279   2 C  py               18     -1.216021   2 C  pz        
+    32      1.117336   6 C  py               33     -1.070724   6 C  pz        
+     8     -0.850252   1 C  py               46      0.832805  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.528782D-01
+              MO Center= -3.9D-01,  8.8D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.599149  10 C  px                8      0.564890   1 C  py        
+     4     -0.457601   1 C  py               42      0.454564  10 C  px        
+    23      0.366170   5 H  s                51      0.359959  12 H  s         
+     9     -0.354414   1 C  pz               47     -0.335526  10 C  py        
+    15     -0.301560   2 C  s                27     -0.300338   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.932452D-01
+              MO Center= -3.1D-01, -4.9D-01,  1.6D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.059195   1 C  px                3     -0.691878   1 C  px        
+    32     -0.564917   6 C  py               16      0.547685   2 C  px        
+    46     -0.455637  10 C  px               31     -0.443963   6 C  px        
+    47      0.341836  10 C  py               48     -0.339669  10 C  pz        
+     6      0.324928   1 C  s                27      0.302157   6 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.037454D-01
+              MO Center=  3.9D-01, -2.1D-01,  1.4D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29      0.599262   6 C  pz               47     -0.583667  10 C  py        
+     9     -0.539404   1 C  pz               33     -0.535881   6 C  pz        
+    14      0.441902   2 C  pz               43      0.323199  10 C  py        
+    48     -0.309398  10 C  pz                5      0.277510   1 C  pz        
+    13      0.268625   2 C  py               49      0.259310  11 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.165565D-01
+              MO Center=  2.0D-01,  3.4D-01, -1.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.855814  10 C  py               16      0.785331   2 C  px        
+    48      0.614074  10 C  pz               15     -0.605526   2 C  s         
+    43      0.587794  10 C  py                8      0.573049   1 C  py        
+     7      0.526336   1 C  px               30     -0.497455   6 C  s         
+    18      0.455619   2 C  pz               44     -0.453654  10 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.708006D-01
+              MO Center= -3.4D-01,  1.0D-01, -1.2D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.908853  10 C  pz                9     -0.815170   1 C  pz        
+    44     -0.563385  10 C  pz                8     -0.547015   1 C  py        
+    47      0.548955  10 C  py                5      0.491376   1 C  pz        
+    19     -0.340020   3 H  s                21      0.324790   4 H  s         
+     4      0.312329   1 C  py               38      0.309921   9 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.169156D-01
+              MO Center=  6.9D-01, -3.0D-01,  3.3D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.798666   6 C  pz               29     -0.683681   6 C  pz        
+    32      0.499833   6 C  py               17     -0.461939   2 C  py        
+    28     -0.432986   6 C  py               14      0.395939   2 C  pz        
+    18     -0.366415   2 C  pz               48     -0.330545  10 C  pz        
+    13      0.295261   2 C  py               49      0.273279  11 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.461047D-01
+              MO Center=  2.0D-01, -8.3D-02,  6.1D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.845532   2 C  px               17      0.803328   2 C  py        
+    47      0.710012  10 C  py               13     -0.609553   2 C  py        
+     8      0.602550   1 C  py               48     -0.488292  10 C  pz        
+     7      0.469554   1 C  px               30     -0.439751   6 C  s         
+    34      0.425484   7 H  s                51     -0.387163  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.497800D-01
+              MO Center=  1.0D+00, -5.6D-01,  5.3D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.664236   8 H  s                 7      0.631079   1 C  px        
+    30      0.610176   6 C  s                12     -0.528680   2 C  px        
+    34     -0.504387   7 H  s                31      0.488881   6 C  px        
+    17      0.450700   2 C  py               27     -0.446236   6 C  px        
+    46      0.399520  10 C  px               33      0.309019   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.932719D-01
+              MO Center= -1.4D-01, -1.7D-01,  8.0D-02, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.508401   2 C  px               18      1.353320   2 C  pz        
+    30     -1.324605   6 C  s                46     -0.992354  10 C  px        
+     9     -0.949926   1 C  pz               45      0.832963  10 C  s         
+    17     -0.783868   2 C  py                6      0.694202   1 C  s         
+     7     -0.574475   1 C  px               24      0.557118   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.290533D-01
+              MO Center= -1.9D-01, -7.0D-02, -6.2D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.100360  10 C  pz                8      1.056030   1 C  py        
+     9      0.999402   1 C  pz               17     -0.986859   2 C  py        
+    18     -0.865910   2 C  pz               16      0.788992   2 C  px        
+    47      0.713374  10 C  py               22     -0.671096   4 H  s         
+    50     -0.620524  11 H  s                46     -0.569071  10 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 9.688348D-01
+              MO Center= -6.1D-01,  1.6D-01, -3.5D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.997563   2 C  px               30     -0.753103   6 C  s         
+    46     -0.582734  10 C  px               38      0.524950   9 H  s         
+    19      0.515442   3 H  s                21      0.488220   4 H  s         
+    18      0.465293   2 C  pz               49      0.465201  11 H  s         
+    20     -0.419476   3 H  s                50     -0.415146  11 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.932407D-01
+              MO Center=  7.8D-02, -3.7D-02, -2.8D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.378598  10 C  px               17     -1.054568   2 C  py        
+    52     -0.847811  12 H  s                 8      0.841726   1 C  py        
+    16     -0.795648   2 C  px                9     -0.774333   1 C  pz        
+    24      0.769429   5 H  s                 6     -0.722315   1 C  s         
+    37     -0.705948   8 H  s                45      0.684134  10 C  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.038688D+00
+              MO Center= -7.6D-01,  1.3D-01, -3.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.734001   2 C  pz               20      0.728520   3 H  s         
+    19     -0.615502   3 H  s                22     -0.603103   4 H  s         
+    39      0.599181   9 H  s                50     -0.571032  11 H  s         
+    21      0.566370   4 H  s                49      0.531470  11 H  s         
+    38     -0.526076   9 H  s                14     -0.397632   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053549D+00
+              MO Center=  9.4D-01, -5.4D-01,  5.2D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.478494   6 C  py               35      1.332348   7 H  s         
+    37     -1.325497   8 H  s                31      0.982085   6 C  px        
+    28     -0.723889   6 C  py               46     -0.713691  10 C  px        
+    33     -0.625963   6 C  pz               22      0.544515   4 H  s         
+     8     -0.510818   1 C  py               27     -0.489607   6 C  px        
+
+ Vector   43  Occ=0.000000D+00  E= 1.074544D+00
+              MO Center= -9.0D-01,  4.2D-01, -6.2D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.048701   9 H  s                20     -0.952831   3 H  s         
+    50     -0.925295  11 H  s                22      0.885934   4 H  s         
+    38     -0.655511   9 H  s                49      0.578304  11 H  s         
+    48      0.569635  10 C  pz                9     -0.564297   1 C  pz        
+    19      0.561269   3 H  s                21     -0.539242   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.090498D+00
+              MO Center= -3.3D-01, -5.6D-01,  2.4D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.924024   5 H  s                24     -0.743097   5 H  s         
+    17     -0.636940   2 C  py               51     -0.606999  12 H  s         
+    32     -0.556642   6 C  py               46      0.512863  10 C  px        
+     7     -0.492423   1 C  px               31     -0.462132   6 C  px        
+    45      0.371957  10 C  s                52      0.362771  12 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.112440D+00
+              MO Center=  4.9D-01,  1.5D-01, -2.0D-02, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.956500  12 H  s                24      0.873358   5 H  s         
+    51     -0.874622  12 H  s                35     -0.628606   7 H  s         
+    23     -0.608070   5 H  s                37     -0.591445   8 H  s         
+    31      0.545708   6 C  px               30      0.436939   6 C  s         
+     6     -0.434649   1 C  s                32     -0.417886   6 C  py        
+
+ Vector   46  Occ=0.000000D+00  E= 1.144208D+00
+              MO Center= -6.0D-01,  4.0D-01, -4.0D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.901983  12 H  s                47     -0.836029  10 C  py        
+     8     -0.791215   1 C  py               24     -0.732355   5 H  s         
+    46     -0.692832  10 C  px                6      0.581675   1 C  s         
+    45     -0.552532  10 C  s                50      0.518902  11 H  s         
+    49     -0.514661  11 H  s                38     -0.506376   9 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.165476D+00
+              MO Center=  2.4D-01, -2.5D-01,  2.1D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.776587   2 C  px               30     -1.695494   6 C  s         
+    31      1.488471   6 C  px               17     -1.392148   2 C  py        
+    18      1.323803   2 C  pz               35     -0.751426   7 H  s         
+    37     -0.735074   8 H  s                45      0.727665  10 C  s         
+    15      0.678422   2 C  s                12     -0.671762   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.422688D+00
+              MO Center=  4.8D-01, -3.1D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.275462   6 C  s                26     -1.242845   6 C  s         
+    11     -0.937325   2 C  s                15      0.914031   2 C  s         
+    16     -0.824209   2 C  px               37     -0.625629   8 H  s         
+    35     -0.597747   7 H  s                45      0.569692  10 C  s         
+     2     -0.549399   1 C  s                41     -0.545604  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.525109D+00
+              MO Center=  6.7D-01, -4.3D-01,  3.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.122551   2 C  py               16      2.262964   2 C  px        
+    32     -2.260951   6 C  py               45     -1.537648  10 C  s         
+    31     -1.497494   6 C  px               18     -1.352561   2 C  pz        
+     6      1.328113   1 C  s                33      1.018146   6 C  pz        
+     7      0.862188   1 C  px               35     -0.802125   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.748855D+00
+              MO Center=  4.4D-01, -2.6D-01,  1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.764711   6 C  s                 6     -2.094736   1 C  s         
+    16     -1.845149   2 C  px               45     -1.790075  10 C  s         
+    15     -1.737189   2 C  s                26     -1.313321   6 C  s         
+     2      0.957220   1 C  s                41      0.953613  10 C  s         
+    31     -0.910038   6 C  px               11      0.688259   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.911231D+00
+              MO Center=  7.6D-02, -7.2D-02,  3.0D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.071786   2 C  s                45     -2.782786  10 C  s         
+     6     -2.515468   1 C  s                30     -2.306320   6 C  s         
+    11     -1.640057   2 C  s                41      0.992383  10 C  s         
+     2      0.877960   1 C  s                31      0.659999   6 C  px        
+     7     -0.598538   1 C  px               47      0.521798  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.041658D+00
+              MO Center= -5.4D-01,  1.3D-01, -2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.147989   1 C  s                45     -4.007820  10 C  s         
+    17      2.276906   2 C  py               16      1.638364   2 C  px        
+     2     -1.513998   1 C  s                41      1.470495  10 C  s         
+    18     -0.959267   2 C  pz               32     -0.861611   6 C  py        
+    47      0.783831  10 C  py                7      0.776954   1 C  px        
+
+
+ center of mass
+ --------------
+ x =   0.16325559 y =  -0.23372942 z =   0.09795204
+
+ moments of inertia (a.u.)
+ ------------------
+         211.044881486763         -23.645574136262         -23.374338980781
+         -23.645574136262         248.576343674999          75.634868783313
+         -23.374338980781          75.634868783313         339.498999013267
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.165572     -2.089158     -2.089158      4.012743
+     1   0 1 0      0.056173      3.526866      3.526866     -6.997560
+     1   0 0 1     -0.094704     -1.264392     -1.264392      2.434079
+
+     2   2 0 0    -19.078659    -71.010959    -71.010959    122.943259
+     2   1 1 0      0.386416     -7.294192     -7.294192     14.974800
+     2   1 0 1      0.137042     -7.098864     -7.098864     14.334770
+     2   0 2 0    -19.487336    -60.315371    -60.315371    101.143405
+     2   0 1 1     -0.663662     23.777598     23.777598    -48.218858
+     2   0 0 2    -20.480742    -31.268275    -31.268275     42.055807
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.243537  -1.558649   0.350578    0.007385   0.003919  -0.002893
+   2 C       0.312846  -0.300531   0.220689   -0.001404  -0.000889   0.000958
+   3 H      -2.967129  -2.033419  -1.552660   -0.003817  -0.001991  -0.003304
+   4 H      -3.654508  -0.289852   1.221653   -0.003283   0.002284   0.000934
+   5 H      -2.162257  -3.311545   1.457975    0.000566  -0.001986   0.000913
+   6 C       2.415236  -1.293146   1.170841    0.000571   0.003416  -0.003893
+   7 H       2.365258  -3.066654   2.186815   -0.003320   0.002669  -0.001130
+   8 H       4.216875  -0.340025   0.957557   -0.001248   0.001333  -0.002004
+   9 H      -0.191294   1.653770  -3.192249   -0.001124  -0.009312  -0.003422
+  10 C       0.373568   2.135845  -1.231727    0.007081  -0.000673   0.010588
+  11 H      -0.996229   3.496373  -0.452272   -0.001714   0.001049   0.003129
+  12 H       2.253349   2.992679  -1.255023    0.000306   0.000180   0.000126
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   6 energy=       -156.371730
+ string: running bead                     7
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     80.6
+   Time prior to 1st pass:     80.6
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3721978844 -2.76D+02  4.05D-04  3.67D-04    80.6
+ d= 0,ls=0.0,diis     2   -156.3722336096 -3.57D-05  2.66D-04  1.45D-04    80.7
+ d= 0,ls=0.0,diis     3   -156.3722453812 -1.18D-05  1.30D-04  5.40D-05    80.7
+ d= 0,ls=0.0,diis     4   -156.3722517609 -6.38D-06  3.31D-05  7.35D-06    80.7
+ d= 0,ls=0.0,diis     5   -156.3722527215 -9.61D-07  2.37D-06  1.32D-08    80.8
+
+
+         Total DFT energy =     -156.372252721452
+      One electron energy =     -445.339228169632
+           Coulomb energy =      193.935002423644
+    Exchange-Corr. energy =      -24.590350593060
+ Nuclear repulsion energy =      119.622323617596
+
+ Numeric. integr. density =       32.000021780462
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012783D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.1D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985237   2 C  s                11      0.110087   2 C  s         
+    15     -0.096067   2 C  s                30      0.033592   6 C  s         
+     1     -0.028672   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011513D+01
+              MO Center= -1.2D+00, -8.0D-01,  1.8D-01, r^2= 1.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.980495   1 C  s                 2      0.112031   1 C  s         
+    40     -0.104380  10 C  s                 6     -0.094535   1 C  s         
+    10      0.025591   2 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011262D+01
+              MO Center=  1.8D-01,  1.1D+00, -6.5D-01, r^2= 1.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.980438  10 C  s                41      0.111685  10 C  s         
+     1      0.102969   1 C  s                45     -0.093164  10 C  s         
+    10      0.026104   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010020D+01
+              MO Center=  1.3D+00, -6.8D-01,  6.2D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985164   6 C  s                26      0.106576   6 C  s         
+    30     -0.081774   6 C  s                15      0.025739   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.058156D-01
+              MO Center=  1.3D-01, -1.2D-01,  5.5D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.332947   2 C  s                45      0.241295  10 C  s         
+     6      0.232703   1 C  s                30      0.197864   6 C  s         
+    11      0.172746   2 C  s                10     -0.163089   2 C  s         
+    26      0.113481   6 C  s                25     -0.102814   6 C  s         
+    40     -0.101201  10 C  s                41      0.100505  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.897970D-01
+              MO Center= -5.3D-01, -1.8D-02, -1.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.493029   1 C  s                45     -0.427734  10 C  s         
+     1     -0.161487   1 C  s                 2      0.152868   1 C  s         
+    40      0.139661  10 C  s                41     -0.131549  10 C  s         
+    13     -0.105774   2 C  py               23      0.097906   5 H  s         
+    12     -0.094132   2 C  px               19      0.090347   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.786533D-01
+              MO Center=  4.6D-01, -1.6D-01,  1.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.416028   6 C  s                45     -0.336304  10 C  s         
+     6     -0.241515   1 C  s                26      0.172417   6 C  s         
+    25     -0.163803   6 C  s                12      0.156381   2 C  px        
+    40      0.109639  10 C  s                41     -0.105049  10 C  s         
+    34      0.096657   7 H  s                36      0.093254   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.191794D-01
+              MO Center=  4.3D-01, -2.8D-01,  2.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.467002   2 C  s                30     -0.279866   6 C  s         
+    45     -0.194885  10 C  s                 6     -0.188817   1 C  s         
+    27     -0.177153   6 C  px                3      0.145654   1 C  px        
+    43     -0.142324  10 C  py               11      0.138249   2 C  s         
+    10     -0.134110   2 C  s                36     -0.126694   8 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.534372D-01
+              MO Center=  4.6D-01, -2.9D-01,  2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.226117   6 C  py                3     -0.169069   1 C  px        
+    34     -0.158655   7 H  s                13      0.147316   2 C  py        
+    32      0.143629   6 C  py               12      0.133628   2 C  px        
+    36      0.132070   8 H  s                42      0.128707  10 C  px        
+    35     -0.126194   7 H  s                27      0.120067   6 C  px        
+
+ Vector   10  Occ=2.000000D+00  E=-4.439369D-01
+              MO Center=  2.1D-01, -1.5D-01,  9.7D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      0.199630   6 C  px                4      0.193401   1 C  py        
+    42     -0.184923  10 C  px               12     -0.178452   2 C  px        
+    51     -0.150017  12 H  s                23     -0.148790   5 H  s         
+     8      0.138473   1 C  py               30      0.136519   6 C  s         
+    46     -0.135997  10 C  px               43     -0.125779  10 C  py        
+
+ Vector   11  Occ=2.000000D+00  E=-4.305622D-01
+              MO Center= -5.3D-01,  2.2D-01, -3.1D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.217411  10 C  pz                5      0.201071   1 C  pz        
+    48      0.160116  10 C  pz                9      0.148891   1 C  pz        
+    38     -0.146383   9 H  s                14      0.135379   2 C  pz        
+    39     -0.135390   9 H  s                21      0.133799   4 H  s         
+    49      0.132784  11 H  s                19     -0.129666   3 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.827977D-01
+              MO Center= -7.7D-01,  2.0D-01, -3.6D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.250433   1 C  pz               44     -0.220169  10 C  pz        
+     9      0.202013   1 C  pz               48     -0.177911  10 C  pz        
+    19     -0.172708   3 H  s                20     -0.160352   3 H  s         
+    49     -0.159657  11 H  s                21      0.155869   4 H  s         
+    38      0.154015   9 H  s                43     -0.145733  10 C  py        
+
+ Vector   13  Occ=2.000000D+00  E=-3.692225D-01
+              MO Center= -2.1D-01, -4.4D-01,  1.8D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.208989   1 C  py               23     -0.196039   5 H  s         
+    24     -0.185970   5 H  s                42      0.186686  10 C  px        
+     8      0.168824   1 C  py               27     -0.156434   6 C  px        
+     5     -0.151130   1 C  pz               46      0.144095  10 C  px        
+    51      0.136204  12 H  s                 3     -0.134392   1 C  px        
+
+ Vector   14  Occ=2.000000D+00  E=-3.633774D-01
+              MO Center=  1.3D-01,  3.0D-01, -1.8D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.241314   2 C  px               42     -0.236604  10 C  px        
+     3     -0.199412   1 C  px               46     -0.199621  10 C  px        
+    27     -0.185369   6 C  px               51     -0.155610  12 H  s         
+     7     -0.152887   1 C  px               16      0.152826   2 C  px        
+    52     -0.151220  12 H  s                39      0.126861   9 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.356815D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.245244   2 C  py               43     -0.228318  10 C  py        
+     3     -0.180728   1 C  px               47     -0.175443  10 C  py        
+    17      0.168540   2 C  py               35      0.162685   7 H  s         
+     4     -0.157301   1 C  py               28     -0.153202   6 C  py        
+    34      0.147687   7 H  s                44      0.143886  10 C  pz        
+
+ Vector   16  Occ=2.000000D+00  E=-2.415105D-01
+              MO Center=  5.9D-01, -3.6D-01,  2.9D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.324277   6 C  pz               29      0.299040   6 C  pz        
+    18      0.269987   2 C  pz               14      0.265791   2 C  pz        
+    32      0.187726   6 C  py               28      0.174781   6 C  py        
+    13      0.146605   2 C  py               17      0.147318   2 C  py        
+    39      0.133112   9 H  s                20      0.127140   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.639417D-02
+              MO Center=  5.1D-01, -3.4D-01,  2.6D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.546433   6 C  pz               18      0.526252   2 C  pz        
+    14      0.320436   2 C  pz               32     -0.321625   6 C  py        
+    17      0.301806   2 C  py               20      0.301219   3 H  s         
+    29     -0.291505   6 C  pz               39      0.275069   9 H  s         
+    22     -0.253246   4 H  s                50     -0.242851  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.177614D-01
+              MO Center= -2.3D-01,  2.4D-02, -1.2D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.235023   1 C  s                45      1.211074  10 C  s         
+    24     -0.672106   5 H  s                52     -0.663149  12 H  s         
+    30      0.651430   6 C  s                22     -0.642932   4 H  s         
+    39     -0.632789   9 H  s                20     -0.622326   3 H  s         
+    50     -0.621569  11 H  s                37     -0.525018   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.556246D-01
+              MO Center= -2.3D-01,  1.2D-02, -1.0D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.799092   5 H  s                52      0.802152  12 H  s         
+    46     -0.772236  10 C  px               22     -0.661184   4 H  s         
+    39     -0.640746   9 H  s                20     -0.612062   3 H  s         
+    50     -0.608715  11 H  s                 8      0.541735   1 C  py        
+    37      0.467643   8 H  s                35      0.456254   7 H  s         
+
+ Vector   20  Occ=0.000000D+00  E= 1.671278D-01
+              MO Center=  6.2D-01, -3.7D-01,  3.2D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -0.996186   8 H  s                35      0.926134   7 H  s         
+    32      0.648835   6 C  py               24      0.592618   5 H  s         
+     8      0.544377   1 C  py               52     -0.530068  12 H  s         
+    45     -0.492155  10 C  s                 6      0.463293   1 C  s         
+    46      0.455858  10 C  px               31      0.444786   6 C  px        
+
+ Vector   21  Occ=0.000000D+00  E= 1.817825D-01
+              MO Center= -6.5D-01,  1.2D-01, -3.2D-01, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.695146   1 C  s                45     -1.574669  10 C  s         
+    39      0.831557   9 H  s                24     -0.808315   5 H  s         
+    22     -0.778894   4 H  s                20     -0.768418   3 H  s         
+    52      0.737909  12 H  s                50      0.692254  11 H  s         
+     7     -0.293203   1 C  px               47     -0.264118  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.935989D-01
+              MO Center=  2.1D-01, -1.0D-01, -1.3D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.247108   6 C  s                39      0.826646   9 H  s         
+    35     -0.784322   7 H  s                50     -0.715881  11 H  s         
+    37     -0.711976   8 H  s                48      0.627494  10 C  pz        
+    20      0.606468   3 H  s                 6     -0.568964   1 C  s         
+    45     -0.531898  10 C  s                24      0.515156   5 H  s         
+
+ Vector   23  Occ=0.000000D+00  E= 1.967315D-01
+              MO Center=  2.1D-01, -2.5D-02,  2.1D-01, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.348841   6 C  s                35     -0.843466   7 H  s         
+    50      0.774860  11 H  s                37     -0.738903   8 H  s         
+    45     -0.731277  10 C  s                22      0.651722   4 H  s         
+     9     -0.621101   1 C  pz               48     -0.619856  10 C  pz        
+    52      0.587269  12 H  s                20     -0.563161   3 H  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.019847D-01
+              MO Center= -1.0D+00,  1.6D-01, -3.8D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.094407   3 H  s                22     -1.031415   4 H  s         
+    50      0.917730  11 H  s                 9      0.887507   1 C  pz        
+    39     -0.847977   9 H  s                48     -0.696694  10 C  pz        
+     8      0.466602   1 C  py               47     -0.427675  10 C  py        
+     5      0.236803   1 C  pz                7     -0.221251   1 C  px        
+
+ Vector   25  Occ=0.000000D+00  E= 2.361956D-01
+              MO Center=  3.1D-01, -1.6D-01,  1.5D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.066956  12 H  s                24      1.025002   5 H  s         
+    46      0.864152  10 C  px               35     -0.795519   7 H  s         
+    37      0.765460   8 H  s                 8      0.598720   1 C  py        
+    50      0.517565  11 H  s                32     -0.511367   6 C  py        
+    22     -0.500089   4 H  s                 7     -0.490040   1 C  px        
+
+ Vector   26  Occ=0.000000D+00  E= 2.547953D-01
+              MO Center= -2.2D-01,  1.3D-02, -1.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.908579   2 C  s                45     -1.133199  10 C  s         
+     6     -1.072458   1 C  s                47      0.979184  10 C  py        
+     7     -0.948902   1 C  px               30     -0.743130   6 C  s         
+    16     -0.589595   2 C  px                8     -0.581874   1 C  py        
+    48     -0.453166  10 C  pz               18     -0.323844   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.474856D-01
+              MO Center=  2.5D-01, -1.7D-01,  1.0D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.833189   2 C  py               16      1.342577   2 C  px        
+     7      1.327576   1 C  px               32     -1.188460   6 C  py        
+    45     -1.190482  10 C  s                 6      1.159753   1 C  s         
+    47      1.137468  10 C  py               37      1.128061   8 H  s         
+    35     -1.095568   7 H  s                18     -0.788026   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.353620D-01
+              MO Center=  1.1D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.908511   6 C  s                16     -2.579222   2 C  px        
+    31     -2.416311   6 C  px               15     -2.309952   2 C  s         
+    17      1.229153   2 C  py               18     -1.226843   2 C  pz        
+    32      1.114793   6 C  py               33     -1.096818   6 C  pz        
+     8     -0.846125   1 C  py               46      0.829740  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.525096D-01
+              MO Center= -3.9D-01,  8.9D-02, -1.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.606472  10 C  px                8      0.568510   1 C  py        
+     4     -0.458633   1 C  py               42      0.457764  10 C  px        
+    23      0.365185   5 H  s                51      0.360598  12 H  s         
+     9     -0.354221   1 C  pz               47     -0.323127  10 C  py        
+    15     -0.297285   2 C  s                27     -0.297448   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.936316D-01
+              MO Center= -2.6D-01, -4.3D-01,  1.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.036466   1 C  px                3     -0.673421   1 C  px        
+    32     -0.571506   6 C  py               16      0.502184   2 C  px        
+    31     -0.448399   6 C  px               46     -0.447319  10 C  px        
+    47      0.405770  10 C  py               48     -0.350931  10 C  pz        
+     6      0.306263   1 C  s                36      0.305403   8 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.034806D-01
+              MO Center=  3.8D-01, -2.4D-01,  1.5D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29      0.589892   6 C  pz                9     -0.532619   1 C  pz        
+    33     -0.523363   6 C  pz               47     -0.524506  10 C  py        
+    14      0.449231   2 C  pz               48     -0.350282  10 C  pz        
+    43      0.290088  10 C  py                5      0.276459   1 C  pz        
+    13      0.276142   2 C  py               49      0.250841  11 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.151107D-01
+              MO Center=  1.6D-01,  3.1D-01, -1.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.869992  10 C  py               16      0.809945   2 C  px        
+    15     -0.630827   2 C  s                48      0.599429  10 C  pz        
+    43      0.589963  10 C  py                8      0.574605   1 C  py        
+     7      0.564577   1 C  px               30     -0.506533   6 C  s         
+    18      0.462193   2 C  pz               17     -0.445173   2 C  py        
+
+ Vector   33  Occ=0.000000D+00  E= 7.711385D-01
+              MO Center= -3.4D-01,  9.5D-02, -1.3D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.905218  10 C  pz                9      0.834640   1 C  pz        
+    44      0.554910  10 C  pz                8      0.540639   1 C  py        
+    47     -0.540797  10 C  py                5     -0.499311   1 C  pz        
+    19      0.336359   3 H  s                21     -0.325722   4 H  s         
+     4     -0.310962   1 C  py               38     -0.309060   9 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.162241D-01
+              MO Center=  7.1D-01, -3.2D-01,  3.3D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.814354   6 C  pz               29     -0.697794   6 C  pz        
+    32      0.494201   6 C  py               28     -0.427756   6 C  py        
+    17     -0.417675   2 C  py               18     -0.416900   2 C  pz        
+    14      0.407668   2 C  pz               48     -0.294757  10 C  pz        
+    13      0.288127   2 C  py               49      0.272581  11 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.457634D-01
+              MO Center=  6.3D-02, -4.5D-02, -2.9D-05, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.898321   2 C  py               16      0.829221   2 C  px        
+    47      0.749181  10 C  py               13     -0.613817   2 C  py        
+     8      0.588559   1 C  py                7      0.585597   1 C  px        
+    48     -0.485495  10 C  pz               51     -0.401742  12 H  s         
+    23      0.378215   5 H  s                34      0.344741   7 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.491923D-01
+              MO Center=  1.2D+00, -6.3D-01,  5.9D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.671255   8 H  s                30      0.650661   6 C  s         
+    34     -0.569017   7 H  s                 7      0.543270   1 C  px        
+    31      0.529465   6 C  px               12     -0.476038   2 C  px        
+    27     -0.467684   6 C  px               46      0.396493  10 C  px        
+    33      0.315104   6 C  pz               17      0.306457   2 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.954103D-01
+              MO Center= -1.4D-01, -1.3D-01,  4.4D-02, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.609359   2 C  px               30     -1.387103   6 C  s         
+    18      1.262009   2 C  pz               46     -1.049872  10 C  px        
+     9     -0.891573   1 C  pz               45      0.835248  10 C  s         
+    17     -0.819498   2 C  py                6      0.722075   1 C  s         
+     8      0.634773   1 C  py                7     -0.585419   1 C  px        
+
+ Vector   38  Occ=0.000000D+00  E= 9.289451D-01
+              MO Center= -1.8D-01, -6.3D-02, -6.6D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.133722  10 C  pz                9      1.070519   1 C  pz        
+     8      0.990350   1 C  py               18     -0.965685   2 C  pz        
+    17     -0.925487   2 C  py               47      0.724970  10 C  py        
+    16      0.668623   2 C  px               22     -0.648329   4 H  s         
+    50     -0.604939  11 H  s                46     -0.499959  10 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 9.680587D-01
+              MO Center= -6.0D-01,  1.8D-01, -3.4D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.991215   2 C  px               30     -0.744722   6 C  s         
+    46     -0.579792  10 C  px               38      0.521358   9 H  s         
+    19      0.507843   3 H  s                21      0.489991   4 H  s         
+    49      0.471770  11 H  s                18      0.443685   2 C  pz        
+    50     -0.413734  11 H  s                39     -0.407232   9 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.931583D-01
+              MO Center=  6.7D-02, -6.0D-02, -1.5D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.364655  10 C  px               17     -1.057894   2 C  py        
+     8      0.865133   1 C  py               52     -0.832221  12 H  s         
+    24      0.776324   5 H  s                16     -0.771921   2 C  px        
+     9     -0.757390   1 C  pz                6     -0.712135   1 C  s         
+    37     -0.702779   8 H  s                45      0.687372  10 C  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.039059D+00
+              MO Center= -7.6D-01,  1.6D-01, -3.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.729582   2 C  pz               20      0.704051   3 H  s         
+    22     -0.613774   4 H  s                39      0.609513   9 H  s         
+    19     -0.604286   3 H  s                50     -0.587561  11 H  s         
+    21      0.568490   4 H  s                38     -0.538097   9 H  s         
+    49      0.540647  11 H  s                14     -0.398732   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053130D+00
+              MO Center=  9.6D-01, -5.5D-01,  5.1D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.478062   6 C  py               35      1.337307   7 H  s         
+    37     -1.328606   8 H  s                31      0.988068   6 C  px        
+    28     -0.725428   6 C  py               46     -0.705841  10 C  px        
+    33     -0.633230   6 C  pz                8     -0.500984   1 C  py        
+    22      0.498117   4 H  s                27     -0.492773   6 C  px        
+
+ Vector   43  Occ=0.000000D+00  E= 1.073799D+00
+              MO Center= -9.4D-01,  4.2D-01, -6.0D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.023768   9 H  s                20      0.955857   3 H  s         
+    50      0.940357  11 H  s                22     -0.908878   4 H  s         
+    38      0.636867   9 H  s                49     -0.582337  11 H  s         
+    48     -0.574588  10 C  pz                9      0.568373   1 C  pz        
+    19     -0.570159   3 H  s                21      0.552712   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.090014D+00
+              MO Center= -2.9D-01, -4.9D-01,  2.0D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.904000   5 H  s                24     -0.718207   5 H  s         
+    17     -0.630242   2 C  py               51     -0.632687  12 H  s         
+    32     -0.565304   6 C  py               46      0.508430  10 C  px        
+     7     -0.483907   1 C  px               31     -0.456823   6 C  px        
+    52      0.393972  12 H  s                45      0.363635  10 C  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.111454D+00
+              MO Center=  4.8D-01,  1.0D-01, -1.9D-03, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.968401  12 H  s                24      0.878708   5 H  s         
+    51     -0.863692  12 H  s                23     -0.631196   5 H  s         
+    35     -0.627717   7 H  s                37     -0.601782   8 H  s         
+    31      0.565995   6 C  px               30      0.427095   6 C  s         
+     6     -0.411038   1 C  s                32     -0.399367   6 C  py        
+
+ Vector   46  Occ=0.000000D+00  E= 1.143168D+00
+              MO Center= -6.3D-01,  3.7D-01, -3.9D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.884246  12 H  s                 8      0.811167   1 C  py        
+    47      0.802756  10 C  py               24      0.751604   5 H  s         
+    46      0.689428  10 C  px                6     -0.572476   1 C  s         
+    45      0.564757  10 C  s                49      0.508015  11 H  s         
+    50     -0.502701  11 H  s                38      0.498997   9 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.165825D+00
+              MO Center=  2.5D-01, -2.3D-01,  1.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.780060   2 C  px               30     -1.695819   6 C  s         
+    31      1.477041   6 C  px               17     -1.379896   2 C  py        
+    18      1.339898   2 C  pz               35     -0.746753   7 H  s         
+    37     -0.739594   8 H  s                45      0.707318  10 C  s         
+    15      0.688260   2 C  s                12     -0.672810   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.422107D+00
+              MO Center=  4.8D-01, -3.1D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.269671   6 C  s                26     -1.242294   6 C  s         
+    11     -0.937363   2 C  s                15      0.915660   2 C  s         
+    16     -0.811635   2 C  px               37     -0.622753   8 H  s         
+    35     -0.599827   7 H  s                45      0.561874  10 C  s         
+     2     -0.548181   1 C  s                41     -0.546509  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.524376D+00
+              MO Center=  6.7D-01, -4.2D-01,  3.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.123113   2 C  py               16      2.246657   2 C  px        
+    32     -2.246290   6 C  py               31     -1.502890   6 C  px        
+    45     -1.504160  10 C  s                18     -1.359029   2 C  pz        
+     6      1.339174   1 C  s                33      1.009034   6 C  pz        
+     7      0.866499   1 C  px               35     -0.789196   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.747454D+00
+              MO Center=  4.4D-01, -2.7D-01,  1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.772042   6 C  s                 6     -2.050694   1 C  s         
+    16     -1.810432   2 C  px               45     -1.810530  10 C  s         
+    15     -1.755854   2 C  s                26     -1.316744   6 C  s         
+     2      0.952260   1 C  s                41      0.949761  10 C  s         
+    31     -0.929537   6 C  px               18     -0.718718   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.912016D+00
+              MO Center=  6.3D-02, -8.2D-02,  2.6D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.045171   2 C  s                45     -2.750365  10 C  s         
+     6     -2.566752   1 C  s                30     -2.276178   6 C  s         
+    11     -1.636155   2 C  s                41      0.981705  10 C  s         
+     2      0.900175   1 C  s                31      0.646721   6 C  px        
+     7     -0.605564   1 C  px               47      0.508035  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.039735D+00
+              MO Center= -5.3D-01,  1.4D-01, -2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.119468   1 C  s                45     -4.029389  10 C  s         
+    17      2.282686   2 C  py               16      1.626126   2 C  px        
+     2     -1.505700   1 C  s                41      1.476651  10 C  s         
+    18     -0.975896   2 C  pz               32     -0.868381   6 C  py        
+    47      0.778333  10 C  py                7      0.771799   1 C  px        
+
+
+ center of mass
+ --------------
+ x =   0.16327523 y =  -0.23373119 z =   0.09059273
+
+ moments of inertia (a.u.)
+ ------------------
+         212.284948807787         -23.583319507732         -23.517331024933
+         -23.583319507732         249.018420968098          76.408774392111
+         -23.517331024933          76.408774392111         339.728427492358
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.165244     -2.086714     -2.086714      4.008185
+     1   0 1 0      0.060645      3.519044      3.519044     -6.977443
+     1   0 0 1     -0.090248     -1.157980     -1.157980      2.225712
+
+     2   2 0 0    -19.084340    -70.925990    -70.925990    122.767640
+     2   1 1 0      0.374510     -7.273937     -7.273937     14.922384
+     2   1 0 1      0.154986     -7.130879     -7.130879     14.416744
+     2   0 2 0    -19.483597    -60.489533    -60.489533    101.495470
+     2   0 1 1     -0.695537     23.996677     23.996677    -48.688890
+     2   0 0 2    -20.460555    -31.478845    -31.478845     42.497136
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.240937  -1.562463   0.349686    0.006995   0.003625  -0.002503
+   2 C       0.316346  -0.304344   0.202082   -0.001231  -0.000887   0.000807
+   3 H      -2.979097  -2.021319  -1.550802   -0.003405  -0.001754  -0.003229
+   4 H      -3.640707  -0.296826   1.243854   -0.003245   0.002295   0.001175
+   5 H      -2.152621  -3.322873   1.445978    0.000440  -0.002239   0.001112
+   6 C       2.414090  -1.292346   1.172228    0.000642   0.003004  -0.003011
+   7 H       2.362335  -3.064973   2.192860   -0.002838   0.002026  -0.000958
+   8 H       4.219588  -0.343593   0.970110   -0.001051   0.001104  -0.001645
+   9 H      -0.229912   1.703124  -3.208458   -0.001661  -0.007305  -0.004063
+  10 C       0.369570   2.139249  -1.247647    0.006749  -0.001093   0.009597
+  11 H      -0.980964   3.503759  -0.440120   -0.001946   0.001094   0.002563
+  12 H       2.255146   2.984679  -1.285810    0.000552   0.000129   0.000156
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   7 energy=       -156.372253
+ string: running bead                     8
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     81.0
+   Time prior to 1st pass:     81.0
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3726867013 -2.76D+02  3.21D-04  2.31D-04    81.1
+ d= 0,ls=0.0,diis     2   -156.3727120836 -2.54D-05  2.09D-04  8.44D-05    81.1
+ d= 0,ls=0.0,diis     3   -156.3727182218 -6.14D-06  1.05D-04  3.67D-05    81.2
+ d= 0,ls=0.0,diis     4   -156.3727226479 -4.43D-06  2.56D-05  4.40D-06    81.2
+ d= 0,ls=0.0,diis     5   -156.3727232232 -5.75D-07  2.00D-06  9.29D-09    81.2
+
+
+         Total DFT energy =     -156.372723223230
+      One electron energy =     -445.037660495151
+           Coulomb energy =      193.782540861208
+    Exchange-Corr. energy =      -24.586954550761
+ Nuclear repulsion energy =      119.469350961473
+
+ Numeric. integr. density =       32.000020081823
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012855D+01
+              MO Center=  1.7D-01, -1.6D-01,  9.7D-02, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985312   2 C  s                11      0.110040   2 C  s         
+    15     -0.095696   2 C  s                30      0.033443   6 C  s         
+     1     -0.026389   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011487D+01
+              MO Center= -1.2D+00, -7.9D-01,  1.7D-01, r^2= 1.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.975767   1 C  s                40     -0.142603  10 C  s         
+     2      0.111578   1 C  s                 6     -0.094319   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011305D+01
+              MO Center=  1.6D-01,  1.1D+00, -6.5D-01, r^2= 1.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.975622  10 C  s                 1      0.141268   1 C  s         
+    41      0.111007  10 C  s                45     -0.092246  10 C  s         
+    10      0.026253   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010075D+01
+              MO Center=  1.3D+00, -6.8D-01,  6.2D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985155   6 C  s                26      0.106536   6 C  s         
+    30     -0.081538   6 C  s                15      0.025578   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.048241D-01
+              MO Center=  1.2D-01, -1.3D-01,  5.4D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.333165   2 C  s                45      0.240319  10 C  s         
+     6      0.234438   1 C  s                30      0.198559   6 C  s         
+    11      0.172612   2 C  s                10     -0.162876   2 C  s         
+    26      0.113732   6 C  s                25     -0.103041   6 C  s         
+    40     -0.100571  10 C  s                41      0.099908  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.896113D-01
+              MO Center= -5.0D-01,  2.5D-02, -1.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.484177   1 C  s                45     -0.438470  10 C  s         
+     1     -0.158601   1 C  s                 2      0.150085   1 C  s         
+    40      0.143302  10 C  s                41     -0.135134  10 C  s         
+    13     -0.107564   2 C  py               23      0.096502   5 H  s         
+    51     -0.089464  12 H  s                12     -0.089007   2 C  px        
+
+ Vector    7  Occ=2.000000D+00  E=-6.784846D-01
+              MO Center=  4.4D-01, -1.9D-01,  1.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.416751   6 C  s                45     -0.323869  10 C  s         
+     6     -0.257418   1 C  s                26      0.172586   6 C  s         
+    25     -0.163890   6 C  s                12      0.158372   2 C  px        
+    40      0.105675  10 C  s                41     -0.101372  10 C  s         
+    34      0.096157   7 H  s                36      0.093874   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.194860D-01
+              MO Center=  4.4D-01, -2.9D-01,  2.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.466251   2 C  s                30     -0.280818   6 C  s         
+    45     -0.192570  10 C  s                 6     -0.188442   1 C  s         
+    27     -0.177050   6 C  px                3      0.143689   1 C  px        
+    43     -0.141824  10 C  py               11      0.138438   2 C  s         
+    10     -0.134238   2 C  s                36     -0.126620   8 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.529821D-01
+              MO Center=  4.6D-01, -2.9D-01,  2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.222972   6 C  py                3     -0.170499   1 C  px        
+    34     -0.155076   7 H  s                13      0.151409   2 C  py        
+    32      0.142346   6 C  py               36      0.135389   8 H  s         
+    12      0.128366   2 C  px               27      0.127418   6 C  px        
+    42      0.125505  10 C  px               35     -0.123894   7 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.436537D-01
+              MO Center=  2.0D-01, -1.6D-01,  9.2D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      0.195378   6 C  px                4      0.194206   1 C  py        
+    42     -0.187446  10 C  px               12     -0.182899   2 C  px        
+    51     -0.150173  12 H  s                23     -0.149295   5 H  s         
+     8      0.139079   1 C  py               46     -0.137874  10 C  px        
+    30      0.133402   6 C  s                16     -0.122227   2 C  px        
+
+ Vector   11  Occ=2.000000D+00  E=-4.299372D-01
+              MO Center= -5.5D-01,  2.1D-01, -3.0D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.215611  10 C  pz                5      0.205601   1 C  pz        
+    48      0.159148  10 C  pz                9      0.152223   1 C  pz        
+    38     -0.142980   9 H  s                14      0.135944   2 C  pz        
+    21      0.135111   4 H  s                49      0.133883  11 H  s         
+    19     -0.131995   3 H  s                39     -0.132510   9 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.828207D-01
+              MO Center= -7.6D-01,  2.2D-01, -3.6D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.245681   1 C  pz               44     -0.225799  10 C  pz        
+     9      0.197972   1 C  pz               48     -0.182200  10 C  pz        
+    19     -0.168688   3 H  s                49     -0.160822  11 H  s         
+    21      0.157884   4 H  s                20     -0.155909   3 H  s         
+    38      0.156116   9 H  s                50     -0.146969  11 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.690243D-01
+              MO Center= -1.5D-01, -3.5D-01,  1.4D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.206287   1 C  py               42      0.204722  10 C  px        
+    23     -0.191679   5 H  s                24     -0.182084   5 H  s         
+     8      0.165571   1 C  py               46      0.159235  10 C  px        
+     5     -0.148608   1 C  pz               51      0.148614  12 H  s         
+    27     -0.141864   6 C  px               52      0.140203  12 H  s         
+
+ Vector   14  Occ=2.000000D+00  E=-3.637932D-01
+              MO Center=  7.3D-02,  2.1D-01, -1.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.239087   2 C  px               42     -0.221377  10 C  px        
+     3     -0.202443   1 C  px               27     -0.192542   6 C  px        
+    46     -0.187523  10 C  px                7     -0.155761   1 C  px        
+    16      0.151262   2 C  px               51     -0.141734  12 H  s         
+    52     -0.136812  12 H  s                39      0.123869   9 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.355121D-01
+              MO Center=  2.8D-01, -2.2D-01,  1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.240144   2 C  py               43     -0.227299  10 C  py        
+     3     -0.188262   1 C  px               47     -0.175494  10 C  py        
+    17      0.165265   2 C  py               35      0.159579   7 H  s         
+     4     -0.155687   1 C  py               28     -0.150122   6 C  py        
+    34      0.145357   7 H  s                37     -0.144593   8 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.416029D-01
+              MO Center=  5.9D-01, -3.6D-01,  2.8D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.323200   6 C  pz               29      0.298168   6 C  pz        
+    18      0.267910   2 C  pz               14      0.264617   2 C  pz        
+    32      0.188565   6 C  py               28      0.175090   6 C  py        
+    17      0.150481   2 C  py               13      0.149532   2 C  py        
+    39      0.130962   9 H  s                20      0.126587   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.604870D-02
+              MO Center=  5.1D-01, -3.4D-01,  2.6D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.545362   6 C  pz               18      0.524969   2 C  pz        
+    32     -0.321561   6 C  py               14      0.319481   2 C  pz        
+    17      0.304208   2 C  py               29     -0.291689   6 C  pz        
+    20      0.287855   3 H  s                39      0.270746   9 H  s         
+    22     -0.257594   4 H  s                50     -0.249513  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.181236D-01
+              MO Center= -2.2D-01,  1.9D-02, -1.2D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.233742   1 C  s                45      1.216659  10 C  s         
+    24     -0.678452   5 H  s                52     -0.670964  12 H  s         
+    30      0.653737   6 C  s                22     -0.635470   4 H  s         
+    39     -0.629120   9 H  s                20     -0.622000   3 H  s         
+    50     -0.620845  11 H  s                37     -0.523803   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.560132D-01
+              MO Center= -2.5D-01,  8.3D-03, -1.1D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.798147   5 H  s                52      0.791847  12 H  s         
+    46     -0.772513  10 C  px               22     -0.661367   4 H  s         
+    39     -0.644994   9 H  s                20     -0.627638   3 H  s         
+    50     -0.616512  11 H  s                 8      0.545228   1 C  py        
+    35      0.460109   7 H  s                37      0.456441   8 H  s         
+
+ Vector   20  Occ=0.000000D+00  E= 1.666401D-01
+              MO Center=  6.2D-01, -3.6D-01,  3.0D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -0.987807   8 H  s                35      0.928303   7 H  s         
+    32      0.643774   6 C  py               24      0.562057   5 H  s         
+    52     -0.528907  12 H  s                 8      0.525627   1 C  py        
+    45     -0.514017  10 C  s                 6      0.490961   1 C  s         
+    46      0.458048  10 C  px               31      0.446815   6 C  px        
+
+ Vector   21  Occ=0.000000D+00  E= 1.817510D-01
+              MO Center= -6.3D-01,  1.4D-01, -3.1D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.676779   1 C  s                45     -1.584806  10 C  s         
+    24     -0.814804   5 H  s                39      0.806670   9 H  s         
+    22     -0.771523   4 H  s                20     -0.760933   3 H  s         
+    52      0.758693  12 H  s                50      0.707694  11 H  s         
+     7     -0.299401   1 C  px               47     -0.282620  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.941992D-01
+              MO Center=  5.5D-01, -3.1D-01,  7.1D-02, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.490813   6 C  s                35     -0.921656   7 H  s         
+    37     -0.852565   8 H  s                39      0.696661   9 H  s         
+    45     -0.668596  10 C  s                 6     -0.654900   1 C  s         
+    52      0.589257  12 H  s                24      0.585764   5 H  s         
+    50     -0.535886  11 H  s                20      0.509181   3 H  s         
+
+ Vector   23  Occ=0.000000D+00  E= 1.962957D-01
+              MO Center= -1.4D-01,  1.7D-01,  1.3D-02, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.080401   6 C  s                50      0.887296  11 H  s         
+    22      0.743780   4 H  s                48     -0.730364  10 C  pz        
+    39     -0.698832   9 H  s                 9     -0.694956   1 C  pz        
+    20     -0.669118   3 H  s                35     -0.669981   7 H  s         
+    37     -0.597899   8 H  s                45     -0.579909  10 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.018668D-01
+              MO Center= -1.0D+00,  1.9D-01, -3.9D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.078860   3 H  s                22     -1.032252   4 H  s         
+    50      0.923981  11 H  s                 9      0.874606   1 C  pz        
+    39     -0.870167   9 H  s                48     -0.712192  10 C  pz        
+     8      0.476319   1 C  py               47     -0.431727  10 C  py        
+     5      0.232479   1 C  pz                7     -0.205749   1 C  px        
+
+ Vector   25  Occ=0.000000D+00  E= 2.358278D-01
+              MO Center=  3.0D-01, -1.6D-01,  1.4D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.065372  12 H  s                24      1.028536   5 H  s         
+    46      0.867877  10 C  px               35     -0.781968   7 H  s         
+    37      0.764902   8 H  s                 8      0.591567   1 C  py        
+     7     -0.505210   1 C  px               32     -0.506755   6 C  py        
+    50      0.505590  11 H  s                22     -0.493717   4 H  s         
+
+ Vector   26  Occ=0.000000D+00  E= 2.529719D-01
+              MO Center= -2.2D-01,  1.8D-02, -1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.890077   2 C  s                45     -1.119718  10 C  s         
+     6     -1.074922   1 C  s                47      0.968481  10 C  py        
+     7     -0.932931   1 C  px               30     -0.731139   6 C  s         
+     8     -0.589732   1 C  py               16     -0.590144   2 C  px        
+    48     -0.471719  10 C  pz               18     -0.312180   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.467757D-01
+              MO Center=  2.5D-01, -1.8D-01,  1.1D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.829796   2 C  py                7      1.321730   1 C  px        
+    16      1.316436   2 C  px               32     -1.174525   6 C  py        
+    45     -1.172115  10 C  s                 6      1.151333   1 C  s         
+    47      1.129515  10 C  py               37      1.120891   8 H  s         
+    35     -1.098156   7 H  s                18     -0.794455   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.355936D-01
+              MO Center=  1.1D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.891124   6 C  s                16     -2.565828   2 C  px        
+    31     -2.403280   6 C  px               15     -2.316001   2 C  s         
+    18     -1.235963   2 C  pz               17      1.216596   2 C  py        
+    33     -1.123313   6 C  pz               32      1.114991   6 C  py        
+     8     -0.840855   1 C  py               46      0.823525  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.517583D-01
+              MO Center= -3.9D-01,  9.2D-02, -1.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.615459  10 C  px                8      0.573125   1 C  py        
+    42      0.462505  10 C  px                4     -0.459226   1 C  py        
+    23      0.363641   5 H  s                51      0.361100  12 H  s         
+     9     -0.354569   1 C  pz               47     -0.305962  10 C  py        
+    27     -0.294335   6 C  px               15     -0.289881   2 C  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.938019D-01
+              MO Center= -2.0D-01, -3.5D-01,  1.0D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.001046   1 C  px                3     -0.645246   1 C  px        
+    32     -0.581384   6 C  py               47      0.483677  10 C  py        
+    31     -0.447974   6 C  px               16      0.443088   2 C  px        
+    46     -0.433009  10 C  px               48     -0.373295  10 C  pz        
+    43     -0.333003  10 C  py               36      0.309592   8 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.032111D-01
+              MO Center=  3.7D-01, -2.6D-01,  1.6D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29      0.576241   6 C  pz                9     -0.523747   1 C  pz        
+    33     -0.508681   6 C  pz               14      0.457191   2 C  pz        
+    47     -0.456175  10 C  py               48     -0.395159  10 C  pz        
+    13      0.282574   2 C  py                5      0.274080   1 C  pz        
+    28      0.271767   6 C  py               32     -0.255327   6 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.132989D-01
+              MO Center=  9.2D-02,  2.5D-01, -1.4D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.877280  10 C  py               16      0.839975   2 C  px        
+    15     -0.664040   2 C  s                 7      0.620759   1 C  px        
+    43      0.585312  10 C  py                8      0.578466   1 C  py        
+    48      0.575994  10 C  pz               30     -0.514576   6 C  s         
+    18      0.466878   2 C  pz                3     -0.461163   1 C  px        
+
+ Vector   33  Occ=0.000000D+00  E= 7.711687D-01
+              MO Center= -3.5D-01,  9.0D-02, -1.5D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.900542  10 C  pz                9      0.854232   1 C  pz        
+    44      0.544701  10 C  pz                8      0.534509   1 C  py        
+    47     -0.533586  10 C  py                5     -0.507073   1 C  pz        
+    19      0.331374   3 H  s                21     -0.325188   4 H  s         
+     4     -0.309596   1 C  py               38     -0.310838   9 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.151853D-01
+              MO Center=  7.1D-01, -3.5D-01,  3.3D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.825557   6 C  pz               29     -0.709576   6 C  pz        
+    32      0.491389   6 C  py               18     -0.458335   2 C  pz        
+    28     -0.425474   6 C  py               14      0.416388   2 C  pz        
+    17     -0.373366   2 C  py               13      0.277138   2 C  py        
+    49      0.266753  11 H  s                38     -0.261136   9 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.447527D-01
+              MO Center= -1.2D-02, -3.7D-02, -2.7D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.968714   2 C  py               16      0.789939   2 C  px        
+    47      0.768788  10 C  py                7      0.675521   1 C  px        
+    13     -0.609343   2 C  py                8      0.556808   1 C  py        
+    48     -0.467292  10 C  pz               51     -0.405220  12 H  s         
+    18     -0.398581   2 C  pz               12     -0.390602   2 C  px        
+
+ Vector   36  Occ=0.000000D+00  E= 8.487604D-01
+              MO Center=  1.3D+00, -6.8D-01,  6.2D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.663953   8 H  s                30      0.638725   6 C  s         
+    34     -0.615209   7 H  s                31      0.570635   6 C  px        
+    27     -0.474304   6 C  px                7      0.444824   1 C  px        
+    12     -0.425202   2 C  px               46      0.369402  10 C  px        
+    33      0.314989   6 C  pz               32     -0.278347   6 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.974609D-01
+              MO Center= -1.4D-01, -9.3D-02,  6.2D-03, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.693571   2 C  px               30     -1.431520   6 C  s         
+    18      1.151266   2 C  pz               46     -1.099684  10 C  px        
+    17     -0.839581   2 C  py               45      0.826931  10 C  s         
+     9     -0.816324   1 C  pz                6      0.747672   1 C  s         
+     8      0.719035   1 C  py               24      0.602563   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.291302D-01
+              MO Center= -1.7D-01, -4.9D-02, -7.1D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.170845  10 C  pz                9      1.138263   1 C  pz        
+    18     -1.063664   2 C  pz                8      0.912919   1 C  py        
+    17     -0.856981   2 C  py               47      0.735825  10 C  py        
+    22     -0.620731   4 H  s                50     -0.589473  11 H  s         
+    16      0.539751   2 C  px               14      0.506562   2 C  pz        
+
+ Vector   39  Occ=0.000000D+00  E= 9.677291D-01
+              MO Center= -5.9D-01,  1.9D-01, -3.3D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.982104   2 C  px               30     -0.743324   6 C  s         
+    46     -0.566939  10 C  px               38      0.514753   9 H  s         
+    19      0.500479   3 H  s                21      0.490859   4 H  s         
+    49      0.478664  11 H  s                18      0.437949   2 C  pz        
+    50     -0.410342  11 H  s                39     -0.405685   9 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.930621D-01
+              MO Center=  6.3D-02, -8.3D-02,  1.8D-04, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.350047  10 C  px               17     -1.059457   2 C  py        
+     8      0.889263   1 C  py               52     -0.814167  12 H  s         
+    24      0.780131   5 H  s                16     -0.751820   2 C  px        
+     9     -0.738259   1 C  pz                6     -0.703998   1 C  s         
+    37     -0.699171   8 H  s                 7     -0.688216   1 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.039845D+00
+              MO Center= -7.6D-01,  2.0D-01, -3.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.720535   2 C  pz               20      0.680375   3 H  s         
+    22     -0.621954   4 H  s                39      0.619039   9 H  s         
+    50     -0.605377  11 H  s                19     -0.591284   3 H  s         
+    21      0.569095   4 H  s                38     -0.549575   9 H  s         
+    49      0.549615  11 H  s                14     -0.397579   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.052727D+00
+              MO Center=  9.7D-01, -5.6D-01,  5.0D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.471198   6 C  py               35      1.335798   7 H  s         
+    37     -1.325982   8 H  s                31      0.989425   6 C  px        
+    28     -0.725065   6 C  py               46     -0.707468  10 C  px        
+    33     -0.636619   6 C  pz                8     -0.498990   1 C  py        
+    27     -0.493744   6 C  px               24     -0.489929   5 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.073616D+00
+              MO Center= -9.8D-01,  4.1D-01, -5.7D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -0.999189   9 H  s                20      0.957986   3 H  s         
+    50      0.950333  11 H  s                22     -0.928346   4 H  s         
+    38      0.619099   9 H  s                49     -0.584003  11 H  s         
+    19     -0.577689   3 H  s                48     -0.577377  10 C  pz        
+     9      0.573437   1 C  pz               21      0.564561   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.089046D+00
+              MO Center= -2.3D-01, -3.7D-01,  1.4D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.868995   5 H  s                24     -0.675894   5 H  s         
+    51     -0.671762  12 H  s                17     -0.609659   2 C  py        
+    32     -0.575234   6 C  py               46      0.500859  10 C  px        
+     7     -0.462055   1 C  px               31     -0.446089   6 C  px        
+    52      0.440412  12 H  s                16     -0.354980   2 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110467D+00
+              MO Center=  4.4D-01,  1.2D-02,  3.8D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.966562  12 H  s                24      0.898181   5 H  s         
+    51     -0.838379  12 H  s                23     -0.670251   5 H  s         
+    35     -0.626730   7 H  s                37     -0.611640   8 H  s         
+    31      0.592105   6 C  px               30      0.420037   6 C  s         
+     6     -0.384392   1 C  s                27     -0.385646   6 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.142102D+00
+              MO Center= -6.5D-01,  3.4D-01, -3.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.869762  12 H  s                 8      0.819053   1 C  py        
+    47      0.777294  10 C  py               24      0.769786   5 H  s         
+    46      0.677546  10 C  px                6     -0.563105   1 C  s         
+    45      0.565486  10 C  s                49      0.500421  11 H  s         
+    38      0.491056   9 H  s                50     -0.488991  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.166017D+00
+              MO Center=  2.6D-01, -2.2D-01,  1.7D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.775911   2 C  px               30     -1.689349   6 C  s         
+    31      1.456400   6 C  px               17     -1.358827   2 C  py        
+    18      1.350952   2 C  pz               35     -0.741384   7 H  s         
+    37     -0.739468   8 H  s                15      0.699878   2 C  s         
+    45      0.692156  10 C  s                 6      0.669533   1 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.421849D+00
+              MO Center=  4.8D-01, -3.1D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.267647   6 C  s                26     -1.243101   6 C  s         
+    11     -0.936344   2 C  s                15      0.913976   2 C  s         
+    16     -0.798404   2 C  px               37     -0.619019   8 H  s         
+    35     -0.602033   7 H  s                45      0.549718  10 C  s         
+     2     -0.546585   1 C  s                41     -0.546199  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.522495D+00
+              MO Center=  6.6D-01, -4.1D-01,  3.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.120362   2 C  py               16      2.220252   2 C  px        
+    32     -2.226845   6 C  py               31     -1.504266   6 C  px        
+    45     -1.463477  10 C  s                18     -1.364922   2 C  pz        
+     6      1.351088   1 C  s                33      0.996722   6 C  pz        
+     7      0.867991   1 C  px               35     -0.772990   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.745898D+00
+              MO Center=  4.4D-01, -2.7D-01,  2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.770126   6 C  s                 6     -1.999103   1 C  s         
+    45     -1.834504  10 C  s                15     -1.775025   2 C  s         
+    16     -1.763148   2 C  px               26     -1.318456   6 C  s         
+     2      0.947361   1 C  s                31     -0.948365   6 C  px        
+    41      0.946002  10 C  s                18     -0.751605   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.912509D+00
+              MO Center=  5.0D-02, -9.0D-02,  2.0D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.010340   2 C  s                45     -2.721974  10 C  s         
+     6     -2.611979   1 C  s                30     -2.241453   6 C  s         
+    11     -1.631588   2 C  s                41      0.972236  10 C  s         
+     2      0.921955   1 C  s                31      0.627163   6 C  px        
+     7     -0.610330   1 C  px               47      0.493122  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.037062D+00
+              MO Center= -5.2D-01,  1.5D-01, -2.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.090318   1 C  s                45     -4.040735  10 C  s         
+    17      2.280286   2 C  py               16      1.608716   2 C  px        
+     2     -1.498561   1 C  s                41      1.481845  10 C  s         
+    18     -0.988088   2 C  pz               32     -0.871274   6 C  py        
+     7      0.765747   1 C  px               47      0.766601  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16239146 y =  -0.23329323 z =   0.08263973
+
+ moments of inertia (a.u.)
+ ------------------
+         213.893697042408         -23.480677202897         -23.692814261489
+         -23.480677202897         249.590360274115          77.361019045697
+         -23.692814261489          77.361019045697         340.167506163094
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.164171     -2.072899     -2.072899      3.981628
+     1   0 1 0      0.065648      3.504049      3.504049     -6.942451
+     1   0 0 1     -0.086339     -1.042443     -1.042443      1.998547
+
+     2   2 0 0    -19.096103    -70.830285    -70.830285    122.564466
+     2   1 1 0      0.356538     -7.245824     -7.245824     14.848186
+     2   1 0 1      0.173881     -7.170599     -7.170599     14.515079
+     2   0 2 0    -19.472750    -60.727941    -60.727941    101.983132
+     2   0 1 1     -0.731431     24.265369     24.265369    -49.262169
+     2   0 0 2    -20.434540    -31.728645    -31.728645     43.022750
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.239433  -1.567325   0.349083    0.005765   0.002919  -0.001894
+   2 C       0.319407  -0.307094   0.183474   -0.000852  -0.000742   0.000611
+   3 H      -2.987764  -2.009617  -1.549157   -0.002701  -0.001374  -0.002955
+   4 H      -3.626838  -0.304963   1.264674   -0.002896   0.002144   0.001272
+   5 H      -2.142345  -3.334053   1.434189    0.000358  -0.002266   0.001195
+   6 C       2.412239  -1.292008   1.173998    0.000664   0.002221  -0.001979
+   7 H       2.361371  -3.064152   2.199853   -0.002123   0.001205  -0.000638
+   8 H       4.222317  -0.347987   0.984507   -0.000761   0.000876  -0.001226
+   9 H      -0.263164   1.754727  -3.226314   -0.001762  -0.005075  -0.004131
+  10 C       0.363030   2.144723  -1.266644    0.005522  -0.001214   0.007570
+  11 H      -0.967073   3.513421  -0.432272   -0.001929   0.001191   0.002019
+  12 H       2.253667   2.980391  -1.316402    0.000715   0.000116   0.000154
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   8 energy=       -156.372723
+ string: running bead                     9
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     81.5
+   Time prior to 1st pass:     81.5
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3730615364 -2.76D+02  2.18D-04  1.09D-04    81.6
+ d= 0,ls=0.0,diis     2   -156.3730781704 -1.66D-05  1.34D-04  2.80D-05    81.6
+ d= 0,ls=0.0,diis     3   -156.3730792176 -1.05D-06  7.41D-05  2.00D-05    81.6
+ d= 0,ls=0.0,diis     4   -156.3730817172 -2.50D-06  1.57D-05  1.62D-06    81.7
+ d= 0,ls=0.0,diis     5   -156.3730819288 -2.12D-07  1.45D-06  4.91D-09    81.7
+
+
+         Total DFT energy =     -156.373081928832
+      One electron energy =     -444.712712886082
+           Coulomb energy =      193.619263908204
+    Exchange-Corr. energy =      -24.584835596886
+ Nuclear repulsion energy =      119.305202645933
+
+ Numeric. integr. density =       32.000005960596
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012939D+01
+              MO Center=  1.7D-01, -1.6D-01,  8.8D-02, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985407   2 C  s                11      0.109986   2 C  s         
+    15     -0.095243   2 C  s                30      0.033272   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011431D+01
+              MO Center= -1.1D+00, -7.0D-01,  1.3D-01, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.952924   1 C  s                40     -0.254438  10 C  s         
+     2      0.109239   1 C  s                 6     -0.093011   1 C  s         
+    45      0.032100  10 C  s                41     -0.031220  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011328D+01
+              MO Center=  9.7D-02,  1.0D+00, -6.2D-01, r^2= 4.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.952614  10 C  s                 1      0.253218   1 C  s         
+    41      0.108095  10 C  s                45     -0.089031  10 C  s         
+    10      0.026917   2 C  s                 2      0.026700   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010133D+01
+              MO Center=  1.3D+00, -6.8D-01,  6.2D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985138   6 C  s                26      0.106486   6 C  s         
+    30     -0.081235   6 C  s                15      0.025378   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.036712D-01
+              MO Center=  1.2D-01, -1.3D-01,  5.3D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.333311   2 C  s                45      0.239511  10 C  s         
+     6      0.236630   1 C  s                30      0.199193   6 C  s         
+    11      0.172305   2 C  s                10     -0.162538   2 C  s         
+    26      0.113935   6 C  s                25     -0.103220   6 C  s         
+    40     -0.099929  10 C  s                41      0.099274  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.896218D-01
+              MO Center= -4.8D-01,  7.7D-02, -2.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.473350   1 C  s                45     -0.450392  10 C  s         
+     1     -0.155079   1 C  s                 2      0.146682   1 C  s         
+    40      0.147388  10 C  s                41     -0.139163  10 C  s         
+    13     -0.109246   2 C  py               23      0.094854   5 H  s         
+    51     -0.091472  12 H  s                19      0.086588   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.783246D-01
+              MO Center=  4.1D-01, -2.2D-01,  1.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.417086   6 C  s                45     -0.308845  10 C  s         
+     6     -0.275371   1 C  s                26      0.172663   6 C  s         
+    25     -0.163880   6 C  s                12      0.160337   2 C  px        
+    40      0.100882  10 C  s                41     -0.096920  10 C  s         
+    34      0.095517   7 H  s                36      0.094459   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.199053D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.465351   2 C  s                30     -0.282030   6 C  s         
+    45     -0.189526  10 C  s                 6     -0.187635   1 C  s         
+    27     -0.176948   6 C  px                3      0.141272   1 C  px        
+    43     -0.141196  10 C  py               11      0.138652   2 C  s         
+    10     -0.134404   2 C  s                36     -0.126522   8 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.523488D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.218595   6 C  py                3     -0.171979   1 C  px        
+    13      0.156551   2 C  py               34     -0.150135   7 H  s         
+    32      0.140415   6 C  py               36      0.139601   8 H  s         
+    27      0.136814   6 C  px               12      0.121090   2 C  px        
+    35     -0.120686   7 H  s                42      0.120532  10 C  px        
+
+ Vector   10  Occ=2.000000D+00  E=-4.433538D-01
+              MO Center=  1.9D-01, -1.6D-01,  8.6D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.194951   1 C  py               42     -0.190614  10 C  px        
+    12     -0.188443   2 C  px               27      0.188919   6 C  px        
+    23     -0.149955   5 H  s                51     -0.150394  12 H  s         
+     8      0.139604   1 C  py               46     -0.140198  10 C  px        
+    30      0.129371   6 C  s                16     -0.125375   2 C  px        
+
+ Vector   11  Occ=2.000000D+00  E=-4.295378D-01
+              MO Center= -5.7D-01,  2.0D-01, -3.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.214155  10 C  pz                5      0.209638   1 C  pz        
+    48      0.158251  10 C  pz                9      0.155033   1 C  pz        
+    38     -0.139991   9 H  s                14      0.135868   2 C  pz        
+    21      0.136343   4 H  s                49      0.135199  11 H  s         
+    19     -0.134323   3 H  s                39     -0.129708   9 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.832573D-01
+              MO Center= -7.5D-01,  2.5D-01, -3.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.241198   1 C  pz               44     -0.231455  10 C  pz        
+     9      0.193910   1 C  pz               48     -0.186210  10 C  pz        
+    19     -0.164702   3 H  s                49     -0.161213  11 H  s         
+    21      0.159994   4 H  s                38      0.158846   9 H  s         
+    20     -0.151182   3 H  s                50     -0.147168  11 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.689462D-01
+              MO Center= -5.3D-02, -2.3D-01,  7.6D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.225201  10 C  px                4      0.201330   1 C  py        
+    23     -0.184054   5 H  s                46      0.176393  10 C  px        
+    24     -0.174768   5 H  s                51      0.162165  12 H  s         
+     8      0.160267   1 C  py               52      0.153346  12 H  s         
+    28     -0.144945   6 C  py                5     -0.142341   1 C  pz        
+
+ Vector   14  Occ=2.000000D+00  E=-3.641960D-01
+              MO Center= -5.7D-03,  8.7D-02, -1.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.234388   2 C  px                3     -0.204548   1 C  px        
+    42     -0.201081  10 C  px               27     -0.199490   6 C  px        
+    46     -0.171215  10 C  px                7     -0.158031   1 C  px        
+    16      0.147918   2 C  px               51     -0.123897  12 H  s         
+    52     -0.118560  12 H  s                39      0.117562   9 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.350641D-01
+              MO Center=  2.8D-01, -2.2D-01,  1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.234146   2 C  py               43     -0.225027  10 C  py        
+     3     -0.196760   1 C  px               47     -0.174810  10 C  py        
+    17      0.161518   2 C  py               35      0.156197   7 H  s         
+     4     -0.153164   1 C  py                7     -0.149926   1 C  px        
+    37     -0.148732   8 H  s                12      0.147834   2 C  px        
+
+ Vector   16  Occ=2.000000D+00  E=-2.416809D-01
+              MO Center=  5.9D-01, -3.6D-01,  2.8D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.322164   6 C  pz               29      0.297350   6 C  pz        
+    18      0.266041   2 C  pz               14      0.263573   2 C  pz        
+    32      0.189300   6 C  py               28      0.175299   6 C  py        
+    17      0.153670   2 C  py               13      0.152576   2 C  py        
+    39      0.128280   9 H  s                20      0.125872   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.574367D-02
+              MO Center=  5.2D-01, -3.3D-01,  2.6D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.544411   6 C  pz               18      0.524147   2 C  pz        
+    32     -0.321319   6 C  py               14      0.318697   2 C  pz        
+    17      0.306981   2 C  py               29     -0.291829   6 C  pz        
+    20      0.273531   3 H  s                39      0.266185   9 H  s         
+    22     -0.260116   4 H  s                50     -0.254873  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.187500D-01
+              MO Center= -2.1D-01,  1.4D-02, -1.1D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.233267   1 C  s                45      1.224756  10 C  s         
+    24     -0.685822   5 H  s                52     -0.681167  12 H  s         
+    30      0.657009   6 C  s                22     -0.627586   4 H  s         
+    39     -0.624964   9 H  s                20     -0.621494   3 H  s         
+    50     -0.620774  11 H  s                37     -0.523565   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.566952D-01
+              MO Center= -2.7D-01,  1.7D-02, -1.2D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.793532   5 H  s                52      0.782932  12 H  s         
+    46     -0.775253  10 C  px               22     -0.660895   4 H  s         
+    39     -0.653251   9 H  s                20     -0.641083   3 H  s         
+    50     -0.631789  11 H  s                 8      0.545578   1 C  py        
+    35      0.460332   7 H  s                37      0.450283   8 H  s         
+
+ Vector   20  Occ=0.000000D+00  E= 1.661250D-01
+              MO Center=  6.2D-01, -3.5D-01,  2.9D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     -0.973458   8 H  s                35      0.937800   7 H  s         
+    32      0.640236   6 C  py               24      0.532900   5 H  s         
+    45     -0.531947  10 C  s                52     -0.523845  12 H  s         
+     6      0.518363   1 C  s                 8      0.507077   1 C  py        
+    46      0.454116  10 C  px               31      0.446219   6 C  px        
+
+ Vector   21  Occ=0.000000D+00  E= 1.819823D-01
+              MO Center= -6.0D-01,  1.6D-01, -3.0D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.657150   1 C  s                45     -1.602088  10 C  s         
+    24     -0.816414   5 H  s                39      0.780603   9 H  s         
+    52      0.783801  12 H  s                22     -0.766329   4 H  s         
+    20     -0.755477   3 H  s                50      0.726105  11 H  s         
+     7     -0.307246   1 C  px               47     -0.300343  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.944512D-01
+              MO Center=  1.0D+00, -5.9D-01,  4.3D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.790033   6 C  s                35     -1.084330   7 H  s         
+    37     -1.034852   8 H  s                45     -0.822965  10 C  s         
+     6     -0.770611   1 C  s                52      0.710659  12 H  s         
+    24      0.683197   5 H  s                39      0.367830   9 H  s         
+    16     -0.346316   2 C  px               18     -0.301519   2 C  pz        
+
+ Vector   23  Occ=0.000000D+00  E= 1.964391D-01
+              MO Center= -6.8D-01,  3.8D-01, -3.3D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      0.986365  11 H  s                39     -0.898472   9 H  s         
+    22      0.871891   4 H  s                20     -0.841832   3 H  s         
+    48     -0.843806  10 C  pz                9     -0.789624   1 C  pz        
+    47     -0.506786  10 C  py               30      0.447128   6 C  s         
+     8     -0.430593   1 C  py               18      0.424521   2 C  pz        
+
+ Vector   24  Occ=0.000000D+00  E= 2.022530D-01
+              MO Center= -1.0D+00,  2.6D-01, -4.2D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.045860   3 H  s                22     -1.016351   4 H  s         
+    50      0.950699  11 H  s                39     -0.917667   9 H  s         
+     9      0.845535   1 C  pz               48     -0.746165  10 C  pz        
+     8      0.477715   1 C  py               47     -0.449487  10 C  py        
+     5      0.223005   1 C  pz               44     -0.192501  10 C  pz        
+
+ Vector   25  Occ=0.000000D+00  E= 2.354414D-01
+              MO Center=  2.7D-01, -1.8D-01,  1.2D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.060630  12 H  s                24      1.036777   5 H  s         
+    46      0.871277  10 C  px               35     -0.765537   7 H  s         
+    37      0.759236   8 H  s                 8      0.584929   1 C  py        
+     7     -0.526398   1 C  px               32     -0.499417   6 C  py        
+    22     -0.492253   4 H  s                50      0.494359  11 H  s         
+
+ Vector   26  Occ=0.000000D+00  E= 2.507079D-01
+              MO Center= -2.3D-01,  2.2D-02, -1.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.864444   2 C  s                45     -1.099587  10 C  s         
+     6     -1.078723   1 C  s                47      0.954783  10 C  py        
+     7     -0.912657   1 C  px               30     -0.715977   6 C  s         
+     8     -0.599664   1 C  py               16     -0.589955   2 C  px        
+    48     -0.493353  10 C  pz               18     -0.300921   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.457403D-01
+              MO Center=  2.5D-01, -1.9D-01,  1.1D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.822714   2 C  py                7      1.311678   1 C  px        
+    16      1.285714   2 C  px               32     -1.158975   6 C  py        
+    45     -1.147904  10 C  s                 6      1.138412   1 C  s         
+    37      1.113182   8 H  s                47      1.118559  10 C  py        
+    35     -1.101325   7 H  s                18     -0.799371   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.358610D-01
+              MO Center=  1.1D+00, -5.8D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.870262   6 C  s                16     -2.548991   2 C  px        
+    31     -2.388816   6 C  px               15     -2.325472   2 C  s         
+    18     -1.245111   2 C  pz               17      1.204540   2 C  py        
+    33     -1.150832   6 C  pz               32      1.117888   6 C  py        
+     8     -0.835276   1 C  py               46      0.815151  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.504845D-01
+              MO Center= -3.8D-01,  9.5D-02, -1.9D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.625523  10 C  px                8      0.578535   1 C  py        
+    42      0.468114  10 C  px                4     -0.459052   1 C  py        
+    23      0.361921   5 H  s                51      0.361375  12 H  s         
+     9     -0.355319   1 C  pz               27     -0.290957   6 C  px        
+    47     -0.284426  10 C  py               15     -0.279082   2 C  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.936051D-01
+              MO Center= -1.1D-01, -2.3D-01,  5.3D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.948253   1 C  px                3     -0.603974   1 C  px        
+    32     -0.594701   6 C  py               47      0.574591  10 C  py        
+    31     -0.440451   6 C  px               46     -0.410948  10 C  px        
+    48     -0.411995  10 C  pz               43     -0.386451  10 C  py        
+    16      0.365444   2 C  px               17      0.339303   2 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.028008D-01
+              MO Center=  3.6D-01, -2.6D-01,  1.7D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.556456   6 C  pz                9      0.512189   1 C  pz        
+    33      0.493402   6 C  pz               14     -0.467156   2 C  pz        
+    48      0.448500  10 C  pz               47      0.373928  10 C  py        
+    28     -0.298048   6 C  py               13     -0.286145   2 C  py        
+    32      0.283835   6 C  py                5     -0.270296   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.114399D-01
+              MO Center= -8.2D-03,  1.3D-01, -1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.875010   2 C  px               47     -0.873559  10 C  py        
+     7      0.700860   1 C  px               15     -0.699521   2 C  s         
+     8      0.579439   1 C  py               43      0.571606  10 C  py        
+    48      0.532921  10 C  pz                3     -0.518307   1 C  px        
+    30     -0.520710   6 C  s                18      0.464773   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.704864D-01
+              MO Center= -3.5D-01,  8.6D-02, -1.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.894109  10 C  pz                9      0.871927   1 C  pz        
+    44      0.532284  10 C  pz                8      0.528435   1 C  py        
+    47     -0.527340  10 C  py                5     -0.513470   1 C  pz        
+    19      0.325352   3 H  s                21     -0.323470   4 H  s         
+    38     -0.315326   9 H  s                 4     -0.307646   1 C  py        
+
+ Vector   34  Occ=0.000000D+00  E= 8.139933D-01
+              MO Center=  7.2D-01, -3.9D-01,  3.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.832294   6 C  pz               29     -0.718901   6 C  pz        
+    32      0.491849   6 C  py               18     -0.487090   2 C  pz        
+    28     -0.426393   6 C  py               14      0.420814   2 C  pz        
+    17     -0.332414   2 C  py               13      0.263552   2 C  py        
+    49      0.256257  11 H  s                38     -0.253296   9 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.433740D-01
+              MO Center= -3.6D-02, -5.1D-02, -2.8D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.010596   2 C  py               47      0.779928  10 C  py        
+    16      0.747319   2 C  px                7      0.723166   1 C  px        
+    13     -0.606205   2 C  py                8      0.526978   1 C  py        
+    48     -0.450725  10 C  pz               18     -0.435439   2 C  pz        
+    12     -0.409260   2 C  px               51     -0.401394  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.485026D-01
+              MO Center=  1.3D+00, -6.9D-01,  6.4D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.655783   8 H  s                34      0.636974   7 H  s         
+    31     -0.613922   6 C  px               30     -0.588250   6 C  s         
+    27      0.472809   6 C  px               12      0.398872   2 C  px        
+     7     -0.379497   1 C  px               46     -0.334124  10 C  px        
+    33     -0.316426   6 C  pz               32      0.296033   6 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.993889D-01
+              MO Center= -1.3D-01, -5.8D-02, -2.9D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.757996   2 C  px               30     -1.456062   6 C  s         
+    46     -1.141683  10 C  px               18      1.026637   2 C  pz        
+    17     -0.846873   2 C  py               45      0.810434  10 C  s         
+     8      0.788786   1 C  py                6      0.771135   1 C  s         
+     9     -0.726466   1 C  pz               24      0.610337   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.295911D-01
+              MO Center= -1.6D-01, -3.2D-02, -7.5D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.209775  10 C  pz                9      1.198749   1 C  pz        
+    18     -1.156598   2 C  pz                8      0.826941   1 C  py        
+    17     -0.788437   2 C  py               47      0.742587  10 C  py        
+    22     -0.588537   4 H  s                50     -0.572711  11 H  s         
+    14      0.534885   2 C  pz               20      0.528315   3 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.684658D-01
+              MO Center= -5.8D-01,  2.0D-01, -3.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.974433   2 C  px               30     -0.751567   6 C  s         
+    46     -0.545828  10 C  px               38      0.505061   9 H  s         
+    19      0.494062   3 H  s                21      0.490677   4 H  s         
+    49      0.485131  11 H  s                18      0.450431   2 C  pz        
+     8      0.418973   1 C  py               17     -0.418759   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.931728D-01
+              MO Center=  7.0D-02, -1.1D-01,  1.9D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.335732  10 C  px               17     -1.059573   2 C  py        
+     8      0.913369   1 C  py               52     -0.793791  12 H  s         
+    24      0.779875   5 H  s                16     -0.736028   2 C  px        
+     9     -0.718682   1 C  pz                6     -0.699356   1 C  s         
+     7     -0.695124   1 C  px               37     -0.696034   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.041283D+00
+              MO Center= -7.5D-01,  2.3D-01, -3.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.703989   2 C  pz               20      0.661613   3 H  s         
+    22     -0.628988   4 H  s                39      0.628273   9 H  s         
+    50     -0.626500  11 H  s                19     -0.577698   3 H  s         
+    21      0.568065   4 H  s                38     -0.559417   9 H  s         
+    49      0.558273  11 H  s                14     -0.392761   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.052524D+00
+              MO Center=  9.6D-01, -5.5D-01,  4.8D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.460836   6 C  py               35      1.327949   7 H  s         
+    37     -1.319644   8 H  s                31      0.990009   6 C  px        
+    28     -0.723722   6 C  py               46     -0.723478  10 C  px        
+    33     -0.635245   6 C  pz                8     -0.509117   1 C  py        
+    24     -0.493363   5 H  s                27     -0.494369   6 C  px        
+
+ Vector   43  Occ=0.000000D+00  E= 1.074342D+00
+              MO Center= -1.0D+00,  4.0D-01, -5.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -0.976896   9 H  s                20      0.959990   3 H  s         
+    50      0.955943  11 H  s                22     -0.944791   4 H  s         
+    38      0.602344   9 H  s                 9      0.581248   1 C  pz        
+    19     -0.583048   3 H  s                49     -0.583931  11 H  s         
+    48     -0.579856  10 C  pz               21      0.575390   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.087503D+00
+              MO Center= -1.5D-01, -2.1D-01,  5.0D-02, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.819411   5 H  s                51     -0.719179  12 H  s         
+    24     -0.620837   5 H  s                32     -0.580791   6 C  py        
+    17     -0.574097   2 C  py               52      0.500686  12 H  s         
+    46      0.483433  10 C  px               31     -0.426786   6 C  px        
+     7     -0.423362   1 C  px               16     -0.365066   2 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.109763D+00
+              MO Center=  3.7D-01, -1.1D-01,  9.2D-02, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.954578  12 H  s                24      0.924299   5 H  s         
+    51     -0.801475  12 H  s                23     -0.719221   5 H  s         
+    35     -0.624886   7 H  s                31      0.621399   6 C  px        
+    37     -0.620084   8 H  s                30      0.413794   6 C  s         
+    27     -0.397258   6 C  px                6     -0.351503   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.141583D+00
+              MO Center= -6.6D-01,  3.0D-01, -3.7D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.853467  12 H  s                 8      0.816435   1 C  py        
+    24      0.791170   5 H  s                47      0.755804  10 C  py        
+    46      0.654406  10 C  px                6     -0.553549   1 C  s         
+    45      0.556083  10 C  s                49      0.491755  11 H  s         
+    38      0.483589   9 H  s                21     -0.480166   4 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.166245D+00
+              MO Center=  2.6D-01, -2.2D-01,  1.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.763137   2 C  px               30     -1.675069   6 C  s         
+    31      1.428235   6 C  px               18      1.357616   2 C  pz        
+    17     -1.329995   2 C  py               35     -0.736292   7 H  s         
+    37     -0.736159   8 H  s                15      0.711906   2 C  s         
+    45      0.680726  10 C  s                33      0.675509   6 C  pz        
+
+ Vector   48  Occ=0.000000D+00  E= 1.422038D+00
+              MO Center=  4.8D-01, -3.1D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.270206   6 C  s                26     -1.245334   6 C  s         
+    11     -0.934025   2 C  s                15      0.909282   2 C  s         
+    16     -0.784865   2 C  px               37     -0.614299   8 H  s         
+    35     -0.604700   7 H  s                 2     -0.544577   1 C  s         
+    41     -0.544583  10 C  s                45      0.533515  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.519555D+00
+              MO Center=  6.6D-01, -4.0D-01,  3.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.115800   2 C  py               32     -2.201861   6 C  py        
+    16      2.186768   2 C  px               31     -1.502789   6 C  px        
+    45     -1.418867  10 C  s                 6      1.363986   1 C  s         
+    18     -1.369759   2 C  pz               33      0.980031   6 C  pz        
+     7      0.867550   1 C  px               35     -0.753388   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.744446D+00
+              MO Center=  4.4D-01, -2.8D-01,  2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.761083   6 C  s                 6     -1.942338   1 C  s         
+    45     -1.860857  10 C  s                15     -1.797389   2 C  s         
+    16     -1.705974   2 C  px               26     -1.318192   6 C  s         
+    31     -0.966153   6 C  px                2      0.942356   1 C  s         
+    41      0.942175  10 C  s                18     -0.784617   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.912739D+00
+              MO Center=  3.7D-02, -9.4D-02,  1.4D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.968755   2 C  s                45     -2.700870  10 C  s         
+     6     -2.652671   1 C  s                30     -2.202336   6 C  s         
+    11     -1.625995   2 C  s                41      0.965166  10 C  s         
+     2      0.942984   1 C  s                 7     -0.612816   1 C  px        
+    31      0.602394   6 C  px               24      0.491010   5 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.033898D+00
+              MO Center= -5.2D-01,  1.5D-01, -2.5D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.064985   1 C  s                45     -4.044919  10 C  s         
+    17      2.271146   2 C  py               16      1.587686   2 C  px        
+     2     -1.493007   1 C  s                41      1.486062  10 C  s         
+    18     -0.995338   2 C  pz               32     -0.869780   6 C  py        
+     7      0.758862   1 C  px               47      0.749165  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16048682 y =  -0.23271662 z =   0.07511768
+
+ moments of inertia (a.u.)
+ ------------------
+         215.793141010223         -23.394477341652         -23.936235406907
+         -23.394477341652         250.211356007545          78.439418555440
+         -23.936235406907          78.439418555440         340.722575098469
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.162849     -2.046438     -2.046438      3.930028
+     1   0 1 0      0.071096      3.487278      3.487278     -6.903459
+     1   0 0 1     -0.083124     -0.934074     -0.934074      1.785023
+
+     2   2 0 0    -19.110889    -70.707072    -70.707072    122.303255
+     2   1 1 0      0.334979     -7.226654     -7.226654     14.788287
+     2   1 0 1      0.193936     -7.231970     -7.231970     14.657876
+     2   0 2 0    -19.453786    -61.015066    -61.015066    102.576345
+     2   0 1 1     -0.770231     24.571676     24.571676    -49.913583
+     2   0 0 2    -20.401516    -32.007002    -32.007002     43.612489
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.239205  -1.573353   0.348505    0.003543   0.001753  -0.001070
+   2 C       0.321600  -0.308944   0.166106   -0.000367  -0.000475   0.000366
+   3 H      -2.992666  -1.998730  -1.547171   -0.001624  -0.000807  -0.002149
+   4 H      -3.612985  -0.315197   1.282633   -0.001994   0.001589   0.001033
+   5 H      -2.132531  -3.344308   1.421973    0.000261  -0.001773   0.000974
+   6 C       2.408738  -1.292320   1.177621    0.000491   0.001167  -0.000928
+   7 H       2.360831  -3.063903   2.209248   -0.001155   0.000369  -0.000229
+   8 H       4.224452  -0.354124   1.003622   -0.000361   0.000566  -0.000700
+   9 H      -0.289201   1.806865  -3.243150   -0.001290  -0.002666  -0.003178
+  10 C       0.354909   2.151743  -1.287012    0.003308  -0.000888   0.004453
+  11 H      -0.953684   3.524055  -0.428720   -0.001444   0.001059   0.001324
+  12 H       2.249563   2.979127  -1.344739    0.000631   0.000105   0.000104
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   9 energy=       -156.373082
+ string: sum0,sum0_old=   3.1147774246736482E-003   3.7978597153490966E-003                    1 T   1.0000000000000000                         3
+ string: gmax,grms,xrms,xmax=   1.6453333339648310E-002   2.9414553392806001E-003   1.2115528480129638E-002  0.20567898745536753     
+@zts     3   0.012116   0.205679   -156.3659875   -156.3717303   -156.3732425   -156.3659875   -156.3710045     81.9
+ string: Path Energy #                    3
+ string:                     1  -156.36598746779262     
+ string:                     2  -156.36892567756078     
+ string:                     3  -156.37018746670105     
+ string:                     4  -156.37070866678266     
+ string:                     5  -156.37120499752243     
+ string:                     6  -156.37173032835489     
+ string:                     7  -156.37225272145196     
+ string:                     8  -156.37272322323020     
+ string:                     9  -156.37308192883160     
+ string:                    10  -156.37324254913509     
+ string: iteration #                    4
+ string: Fixed Point step
+ string: <g|s>=   4.6690980726415575E-004
+ string: <s|s>=   3.0624526564216074E-003
+ string: running bead                     2
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     82.0
+   Time prior to 1st pass:     82.0
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3689774145 -2.76D+02  1.78D-04  8.13D-05    82.0
+ d= 0,ls=0.0,diis     2   -156.3689911951 -1.38D-05  9.21D-05  7.96D-06    82.1
+ d= 0,ls=0.0,diis     3   -156.3689906565  5.39D-07  5.53D-05  1.24D-05    82.1
+ d= 0,ls=0.0,diis     4   -156.3689922442 -1.59D-06  1.01D-05  4.36D-07    82.2
+ d= 0,ls=0.0,diis     5   -156.3689923029 -5.86D-08  1.60D-06  3.97D-09    82.2
+
+
+         Total DFT energy =     -156.368992302856
+      One electron energy =     -445.660980221132
+           Coulomb energy =      194.103856377632
+    Exchange-Corr. energy =      -24.598541953327
+ Nuclear repulsion energy =      119.786673493970
+
+ Numeric. integr. density =       31.999991911094
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012709D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.5D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985331   2 C  s                11      0.110214   2 C  s         
+    15     -0.096188   2 C  s                30      0.033596   6 C  s         
+     1     -0.028017   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011435D+01
+              MO Center= -1.2D+00, -8.0D-01,  1.8D-01, r^2= 8.8D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.981554   1 C  s                 2      0.112251   1 C  s         
+     6     -0.095057   1 C  s                40     -0.094035  10 C  s         
+    10      0.025435   2 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011152D+01
+              MO Center=  1.9D-01,  1.1D+00, -6.3D-01, r^2= 8.8D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.981537  10 C  s                41      0.111928  10 C  s         
+    45     -0.093363  10 C  s                 1      0.092679   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009901D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.1D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985177   6 C  s                26      0.106599   6 C  s         
+    30     -0.081693   6 C  s                15      0.025720   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.066223D-01
+              MO Center=  1.3D-01, -1.1D-01,  5.1D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.332578   2 C  s                45      0.247059  10 C  s         
+     6      0.228595   1 C  s                30      0.195801   6 C  s         
+    11      0.171203   2 C  s                10     -0.162559   2 C  s         
+    26      0.112263   6 C  s                40     -0.103335  10 C  s         
+    41      0.102221  10 C  s                25     -0.101643   6 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.906302D-01
+              MO Center= -5.7D-01, -9.9D-02, -1.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.510522   1 C  s                45     -0.407000  10 C  s         
+     1     -0.166714   1 C  s                 2      0.157532   1 C  s         
+    40      0.132615  10 C  s                41     -0.124459  10 C  s         
+    12     -0.101325   2 C  px               23      0.101193   5 H  s         
+    13     -0.100288   2 C  py               19      0.093890   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.783865D-01
+              MO Center=  5.1D-01, -1.2D-01,  1.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.414716   6 C  s                45     -0.355200  10 C  s         
+     6     -0.211156   1 C  s                26      0.172553   6 C  s         
+    25     -0.164096   6 C  s                12      0.151706   2 C  px        
+    40      0.115735  10 C  s                41     -0.110764  10 C  s         
+    13     -0.098117   2 C  py               34      0.097700   7 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.175903D-01
+              MO Center=  4.4D-01, -2.7D-01,  2.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.471081   2 C  s                30     -0.278753   6 C  s         
+    45     -0.199505  10 C  s                 6     -0.187198   1 C  s         
+    27     -0.179704   6 C  px                3      0.146817   1 C  px        
+    43     -0.143124  10 C  py               11      0.137647   2 C  s         
+    10     -0.134273   2 C  s                36     -0.125944   8 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.515690D-01
+              MO Center=  4.5D-01, -3.0D-01,  2.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.224745   6 C  py                3     -0.163684   1 C  px        
+    34     -0.158342   7 H  s                32      0.141678   6 C  py        
+    13      0.137083   2 C  py               36      0.135341   8 H  s         
+    12      0.132802   2 C  px               35     -0.127201   7 H  s         
+    43     -0.125378  10 C  py               27      0.120703   6 C  px        
+
+ Vector   10  Occ=2.000000D+00  E=-4.439315D-01
+              MO Center=  2.0D-01, -1.6D-01,  1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      0.190708   6 C  px                4      0.186122   1 C  py        
+    42     -0.180357  10 C  px               12     -0.178505   2 C  px        
+    51     -0.150281  12 H  s                23     -0.149434   5 H  s         
+    30      0.139614   6 C  s                43     -0.136850  10 C  py        
+     8      0.132334   1 C  py               46     -0.132528  10 C  px        
+
+ Vector   11  Occ=2.000000D+00  E=-4.361236D-01
+              MO Center= -4.1D-01,  3.0D-01, -3.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.235327  10 C  pz               38     -0.169948   9 H  s         
+    48      0.169343  10 C  pz                5      0.157415   1 C  pz        
+    39     -0.151053   9 H  s                 4      0.145376   1 C  py        
+    21      0.129243   4 H  s                49      0.128166  11 H  s         
+    43      0.124036  10 C  py               22      0.117650   4 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.877415D-01
+              MO Center= -8.6D-01, -1.8D-02, -3.1D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.278980   1 C  pz                9      0.223052   1 C  pz        
+    19     -0.193259   3 H  s                44     -0.187774  10 C  pz        
+    20     -0.179017   3 H  s                21      0.151487   4 H  s         
+    48     -0.150674  10 C  pz               38      0.146614   9 H  s         
+    43     -0.146886  10 C  py               49     -0.141141  11 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.701957D-01
+              MO Center= -3.1D-01, -5.6D-01,  2.8D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.208937   1 C  py               23     -0.195919   5 H  s         
+    27     -0.195466   6 C  px               24     -0.183514   5 H  s         
+     8      0.170217   1 C  py                3     -0.169214   1 C  px        
+    36     -0.143649   8 H  s                42      0.143466  10 C  px        
+     5     -0.142433   1 C  pz               37     -0.143143   8 H  s         
+
+ Vector   14  Occ=2.000000D+00  E=-3.592175D-01
+              MO Center=  2.1D-01,  5.4D-01, -2.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.271423  10 C  px               12     -0.231741   2 C  px        
+    46      0.226267  10 C  px               51      0.183801  12 H  s         
+    52      0.183319  12 H  s                 3      0.177889   1 C  px        
+    27      0.157041   6 C  px               16     -0.143609   2 C  px        
+    50     -0.143472  11 H  s                 7      0.137015   1 C  px        
+
+ Vector   15  Occ=2.000000D+00  E=-3.329688D-01
+              MO Center=  2.9D-01, -1.9D-01,  1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.255662   2 C  py               43     -0.217804  10 C  py        
+    17      0.177754   2 C  py                3     -0.171872   1 C  px        
+    44      0.172029  10 C  pz               47     -0.167116  10 C  py        
+    35      0.165447   7 H  s                 4     -0.159260   1 C  py        
+    28     -0.152895   6 C  py               34      0.149063   7 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.407813D-01
+              MO Center=  6.0D-01, -3.7D-01,  2.9D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.328953   6 C  pz               29      0.302836   6 C  pz        
+    18      0.282992   2 C  pz               14      0.273808   2 C  pz        
+    32      0.184955   6 C  py               28      0.174215   6 C  py        
+    13      0.134821   2 C  py               17      0.134431   2 C  py        
+    39      0.133067   9 H  s                20      0.127581   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.738861D-02
+              MO Center=  5.1D-01, -3.7D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.550516   6 C  pz               18      0.537898   2 C  pz        
+    20      0.341810   3 H  s                14      0.327184   2 C  pz        
+    32     -0.320465   6 C  py               17      0.295339   2 C  py        
+    29     -0.289785   6 C  pz               39      0.289712   9 H  s         
+    22     -0.212074   4 H  s                50     -0.200630  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.174683D-01
+              MO Center= -2.4D-01,  7.5D-02, -1.6D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.231718   1 C  s                45      1.219691  10 C  s         
+    22     -0.665240   4 H  s                39     -0.658485   9 H  s         
+    50     -0.643315  11 H  s                30      0.636761   6 C  s         
+    52     -0.638325  12 H  s                20     -0.627710   3 H  s         
+    24     -0.630800   5 H  s                37     -0.529892   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.546250D-01
+              MO Center= -2.5D-02,  1.9D-01, -1.2D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.856680  12 H  s                46     -0.795292  10 C  px        
+    24      0.788810   5 H  s                50     -0.673561  11 H  s         
+    39     -0.658628   9 H  s                22     -0.577795   4 H  s         
+    37      0.563082   8 H  s                 8      0.482724   1 C  py        
+    20     -0.462696   3 H  s                30     -0.448467   6 C  s         
+
+ Vector   20  Occ=0.000000D+00  E= 1.680812D-01
+              MO Center=  5.2D-01, -5.4D-01,  4.5D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.024002   7 H  s                37     -0.912659   8 H  s         
+    24      0.702998   5 H  s                32      0.678678   6 C  py        
+     8      0.610866   1 C  py               52     -0.477917  12 H  s         
+    22     -0.408722   4 H  s                50      0.399232  11 H  s         
+    46      0.390402  10 C  px                6      0.384731   1 C  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.826101D-01
+              MO Center= -7.3D-01,  9.0D-02, -3.0D-01, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.775914   1 C  s                45     -1.525781  10 C  s         
+    22     -0.859243   4 H  s                20     -0.847322   3 H  s         
+    39      0.785659   9 H  s                24     -0.740902   5 H  s         
+    52      0.699155  12 H  s                50      0.694814  11 H  s         
+     7     -0.312400   1 C  px               48      0.231207  10 C  pz        
+
+ Vector   22  Occ=0.000000D+00  E= 1.898477D-01
+              MO Center=  1.2D-02, -4.9D-02, -2.4D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.054617   6 C  s                39      0.898644   9 H  s         
+    50     -0.705854  11 H  s                20      0.692261   3 H  s         
+    37     -0.694838   8 H  s                22     -0.663632   4 H  s         
+    35     -0.629169   7 H  s                48      0.616613  10 C  pz        
+    45     -0.557823  10 C  s                 8      0.529762   1 C  py        
+
+ Vector   23  Occ=0.000000D+00  E= 1.991599D-01
+              MO Center=  3.0D-01, -2.2D-01,  3.1D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.476562   6 C  s                35     -0.905261   7 H  s         
+    45     -0.821686  10 C  s                37     -0.802586   8 H  s         
+    22      0.694370   4 H  s                 9     -0.656724   1 C  pz        
+    52      0.656335  12 H  s                20     -0.619773   3 H  s         
+    50      0.603732  11 H  s                 6     -0.537288   1 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.070294D-01
+              MO Center= -8.3D-01,  2.8D-01, -5.4D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.071380   3 H  s                39     -1.012440   9 H  s         
+    50      0.992104  11 H  s                 9      0.843983   1 C  pz        
+    22     -0.845878   4 H  s                48     -0.798440  10 C  pz        
+    47     -0.516154  10 C  py                8      0.327668   1 C  py        
+    45     -0.277482  10 C  s                52      0.261333  12 H  s         
+
+ Vector   25  Occ=0.000000D+00  E= 2.349415D-01
+              MO Center=  2.1D-01, -1.9D-01,  2.4D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.066282   5 H  s                52     -1.009450  12 H  s         
+    35     -0.820363   7 H  s                46      0.814742  10 C  px        
+    37      0.687247   8 H  s                 8      0.679024   1 C  py        
+    22     -0.601776   4 H  s                45      0.600519  10 C  s         
+    50      0.564461  11 H  s                32     -0.477259   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.547503D-01
+              MO Center= -2.5D-01, -3.8D-02, -1.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.852997   2 C  s                 6     -1.106269   1 C  s         
+    45     -1.074048  10 C  s                 7     -0.998359   1 C  px        
+    47      0.976603  10 C  py               30     -0.731764   6 C  s         
+    16     -0.608175   2 C  px                8     -0.529734   1 C  py        
+    46      0.368372  10 C  px               48     -0.365017  10 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.445302D-01
+              MO Center=  3.0D-01, -1.4D-01,  1.0D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.780132   2 C  py               16      1.347255   2 C  px        
+     7      1.267294   1 C  px               32     -1.216039   6 C  py        
+    45     -1.209774  10 C  s                37      1.154721   8 H  s         
+    47      1.132497  10 C  py                6      1.120408   1 C  s         
+    35     -1.097749   7 H  s                18     -0.762465   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.327078D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.919477   6 C  s                16     -2.584136   2 C  px        
+    31     -2.429349   6 C  px               15     -2.326153   2 C  s         
+    17      1.274386   2 C  py               32      1.165099   6 C  py        
+    18     -1.143845   2 C  pz               33     -0.977422   6 C  pz        
+     8     -0.849144   1 C  py               46      0.811816  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.508787D-01
+              MO Center= -4.0D-01,  1.0D-01, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.589287  10 C  px                8      0.572740   1 C  py        
+    42      0.462956  10 C  px                4     -0.454652   1 C  py        
+     9     -0.367622   1 C  pz               23      0.363579   5 H  s         
+    51      0.355267  12 H  s                47     -0.349397  10 C  py        
+    15     -0.305655   2 C  s                27     -0.301605   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.901459D-01
+              MO Center= -3.9D-01, -5.8D-01,  1.7D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.080914   1 C  px                3     -0.709764   1 C  px        
+    16      0.654502   2 C  px               32     -0.558429   6 C  py        
+    46     -0.445066  10 C  px               31     -0.411131   6 C  px        
+     6      0.368378   1 C  s                48     -0.345061  10 C  pz        
+    27      0.327015   6 C  px               15     -0.310313   2 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.057514D-01
+              MO Center=  4.1D-01, -2.3D-02,  2.2D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.847030  10 C  py               29     -0.603971   6 C  pz        
+     9      0.564930   1 C  pz               33      0.553145   6 C  pz        
+    43     -0.465423  10 C  py               17      0.399629   2 C  py        
+    14     -0.378364   2 C  pz               16     -0.329582   2 C  px        
+    49     -0.283700  11 H  s                 5     -0.272542   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.174414D-01
+              MO Center=  1.9D-01,  2.0D-01, -2.5D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.688771   2 C  px               47     -0.680316  10 C  py        
+    48      0.655642  10 C  pz                8      0.608333   1 C  py        
+    15     -0.568620   2 C  s                43      0.493339  10 C  py        
+    44     -0.482346  10 C  pz                7      0.474777   1 C  px        
+    30     -0.422966   6 C  s                18      0.410583   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.686926D-01
+              MO Center= -2.9D-01,  1.4D-01, -9.6D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.926389  10 C  pz                9     -0.737898   1 C  pz        
+    47      0.612973  10 C  py               44     -0.585837  10 C  pz        
+     8     -0.579516   1 C  py                5      0.457291   1 C  pz        
+    19     -0.341695   3 H  s                38      0.337523   9 H  s         
+     4      0.317292   1 C  py               21      0.310886   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.159531D-01
+              MO Center=  5.9D-01, -2.3D-01,  3.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.681332   6 C  pz               29     -0.599861   6 C  pz        
+    17     -0.583432   2 C  py               32      0.539069   6 C  py        
+    16      0.534393   2 C  px               30     -0.514397   6 C  s         
+    28     -0.478567   6 C  py               48     -0.464222  10 C  pz        
+    14      0.327039   2 C  pz                9     -0.316348   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.418787D-01
+              MO Center=  3.8D-01, -5.6D-02,  1.5D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.826872   2 C  px               17      0.751183   2 C  py        
+    13     -0.646042   2 C  py               47      0.627631  10 C  py        
+    30     -0.548863   6 C  s                 8      0.514153   1 C  py        
+    34      0.468415   7 H  s                48     -0.438455  10 C  pz        
+     9     -0.400711   1 C  pz               51     -0.381591  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.518655D-01
+              MO Center=  9.2D-01, -4.7D-01,  4.7D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.645491   8 H  s                 7      0.636140   1 C  px        
+    12     -0.588756   2 C  px               31      0.488796   6 C  px        
+    16      0.458509   2 C  px               17      0.455427   2 C  py        
+    30      0.456813   6 C  s                34     -0.438806   7 H  s         
+    27     -0.411470   6 C  px               46      0.343578  10 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.812002D-01
+              MO Center= -1.0D-01, -3.3D-01,  2.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.529469   2 C  pz                9     -1.005738   1 C  pz        
+    16      0.988022   2 C  px               30     -0.935388   6 C  s         
+    45      0.733027  10 C  s                46     -0.696714  10 C  px        
+    14     -0.625610   2 C  pz                6      0.561798   1 C  s         
+    17     -0.547410   2 C  py                7     -0.492719   1 C  px        
+
+ Vector   38  Occ=0.000000D+00  E= 9.324261D-01
+              MO Center= -1.9D-01, -2.4D-02, -8.2D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.189122   1 C  py               16      1.155801   2 C  px        
+    17     -1.089854   2 C  py               48      1.008386  10 C  pz        
+    30     -0.865473   6 C  s                46     -0.808969  10 C  px        
+     9      0.733473   1 C  pz               47      0.719467  10 C  py        
+    22     -0.707777   4 H  s                50     -0.702230  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.740878D-01
+              MO Center= -6.6D-01,  2.5D-02, -3.1D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.921328   2 C  px               30     -0.816379   6 C  s         
+    18      0.688370   2 C  pz               20     -0.559900   3 H  s         
+     9     -0.545861   1 C  pz               19      0.532585   3 H  s         
+     8      0.519751   1 C  py               17     -0.490754   2 C  py        
+    38      0.487026   9 H  s                21      0.471453   4 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.923591D-01
+              MO Center=  1.8D-01,  9.3D-02, -8.0D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.425885  10 C  px               17     -1.016918   2 C  py        
+    16     -0.920785   2 C  px               52     -0.896772  12 H  s         
+     6     -0.773967   1 C  s                 9     -0.774494   1 C  pz        
+     8      0.762031   1 C  py               24      0.703191   5 H  s         
+    37     -0.691957   8 H  s                42     -0.684873  10 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.041118D+00
+              MO Center= -6.2D-01, -3.3D-02, -2.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.822397   3 H  s                18      0.708831   2 C  pz        
+    19     -0.636910   3 H  s                39      0.525157   9 H  s         
+    21      0.519452   4 H  s                50     -0.522014  11 H  s         
+    37     -0.509732   8 H  s                22     -0.486080   4 H  s         
+    49      0.488223  11 H  s                31      0.469987   6 C  px        
+
+ Vector   42  Occ=0.000000D+00  E= 1.055513D+00
+              MO Center=  6.6D-01, -4.7D-01,  4.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.389587   6 C  py               35      1.235498   7 H  s         
+    37     -1.233365   8 H  s                31      0.889890   6 C  px        
+    46     -0.781289  10 C  px               22      0.758178   4 H  s         
+    28     -0.686063   6 C  py                8     -0.589853   1 C  py        
+    33     -0.548670   6 C  pz               52      0.541888  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.082982D+00
+              MO Center= -5.1D-01,  3.8D-01, -7.7D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.135471   9 H  s                20     -0.910382   3 H  s         
+    50     -0.759190  11 H  s                38     -0.742849   9 H  s         
+    22      0.708235   4 H  s                19      0.536516   3 H  s         
+    48      0.496583  10 C  pz                9     -0.472423   1 C  pz        
+    49      0.459756  11 H  s                44     -0.422898  10 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.087800D+00
+              MO Center= -4.2D-01, -2.4D-01,  1.9D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.829226   5 H  s                24     -0.626044   5 H  s         
+    51     -0.594920  12 H  s                32     -0.580464   6 C  py        
+    46      0.528240  10 C  px               31     -0.491501   6 C  px        
+    21     -0.450758   4 H  s                49      0.451461  11 H  s         
+    17     -0.433123   2 C  py               16     -0.430905   2 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.115034D+00
+              MO Center=  8.2D-02, -2.1D-01,  1.3D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.039194   5 H  s                51     -0.741212  12 H  s         
+    23     -0.720805   5 H  s                52      0.724300  12 H  s         
+    35     -0.612351   7 H  s                30      0.555689   6 C  s         
+     6     -0.516877   1 C  s                37     -0.513166   8 H  s         
+    31      0.482316   6 C  px               16     -0.387659   2 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.145124D+00
+              MO Center= -7.0D-02,  5.0D-01, -3.7D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.039881  10 C  py               52     -0.981818  12 H  s         
+    17      0.724026   2 C  py               16     -0.631362   2 C  px        
+     6     -0.604046   1 C  s                31     -0.594472   6 C  px        
+    46      0.595943  10 C  px               50     -0.592065  11 H  s         
+    24      0.573420   5 H  s                37      0.531656   8 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.163017D+00
+              MO Center= -9.7D-03, -2.8D-01,  2.0D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.607276   2 C  px               30     -1.581583   6 C  s         
+    31      1.369772   6 C  px               17     -1.277443   2 C  py        
+    18      1.127823   2 C  pz               45      0.865842  10 C  s         
+     8      0.787201   1 C  py               35     -0.718139   7 H  s         
+    15      0.638967   2 C  s                12     -0.634517   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.428736D+00
+              MO Center=  5.0D-01, -3.4D-01,  2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.333963   6 C  s                26     -1.262381   6 C  s         
+    11     -0.927794   2 C  s                15      0.876743   2 C  s         
+    16     -0.849833   2 C  px               37     -0.628889   8 H  s         
+    35     -0.598467   7 H  s                 2     -0.549848   1 C  s         
+    45      0.542579  10 C  s                41     -0.526657  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.516310D+00
+              MO Center=  6.6D-01, -4.5D-01,  3.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.079473   2 C  py               32     -2.268916   6 C  py        
+    16      2.230579   2 C  px               45     -1.590706  10 C  s         
+    31     -1.444106   6 C  px               18     -1.336524   2 C  pz        
+     6      1.298847   1 C  s                33      1.040590   6 C  pz        
+     7      0.818971   1 C  px               35     -0.822737   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.752269D+00
+              MO Center=  4.2D-01, -2.5D-01,  1.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.612257   6 C  s                 6     -2.192802   1 C  s         
+    16     -1.819812   2 C  px               45     -1.766985  10 C  s         
+    15     -1.624854   2 C  s                26     -1.282431   6 C  s         
+     2      0.987616   1 C  s                41      0.972994  10 C  s         
+    31     -0.826973   6 C  px               32      0.734099   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.903945D+00
+              MO Center=  1.4D-01, -3.6D-03,  3.7D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.102862   2 C  s                45     -2.927647  10 C  s         
+    30     -2.399778   6 C  s                 6     -2.231763   1 C  s         
+    11     -1.653276   2 C  s                41      1.037804  10 C  s         
+     2      0.780739   1 C  s                31      0.648867   6 C  px        
+    47      0.567405  10 C  py                7     -0.545250   1 C  px        
+
+ Vector   52  Occ=0.000000D+00  E= 2.043817D+00
+              MO Center= -5.8D-01,  8.1D-02, -1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.250633   1 C  s                45     -3.827068  10 C  s         
+    17      2.177508   2 C  py               16      1.651944   2 C  px        
+     2     -1.555261   1 C  s                41      1.438897  10 C  s         
+    18     -0.862910   2 C  pz                7      0.799138   1 C  px        
+    32     -0.794675   6 C  py               47      0.763611  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16119994 y =  -0.23543402 z =   0.10989450
+
+ moments of inertia (a.u.)
+ ------------------
+         209.470735740972         -23.030068262811         -22.131944071401
+         -23.030068262811         248.437583072816          74.537622902829
+         -22.131944071401          74.537622902829         340.902766301321
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.158353     -2.099982     -2.099982      4.041611
+     1   0 1 0      0.046002      3.580802      3.580802     -7.115601
+     1   0 0 1     -0.109812     -1.431082     -1.431082      2.752352
+
+     2   2 0 0    -19.140662    -71.414285    -71.414285    123.687907
+     2   1 1 0      0.369714     -7.125118     -7.125118     14.619949
+     2   1 0 1      0.058678     -6.727153     -6.727153     13.512984
+     2   0 2 0    -19.456920    -60.234422    -60.234422    101.011924
+     2   0 1 1     -0.554230     23.420923     23.420923    -47.396075
+     2   0 0 2    -20.500835    -30.755192    -30.755192     41.009549
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.263140  -1.550660   0.359359    0.000125   0.000897  -0.002298
+   2 C       0.303579  -0.282306   0.275100   -0.000622   0.001218  -0.000886
+   3 H      -2.897552  -2.080004  -1.555851   -0.002518  -0.001438  -0.002256
+   4 H      -3.695103  -0.262637   1.135080   -0.000621   0.001047  -0.000791
+   5 H      -2.187241  -3.261130   1.513640    0.001871   0.000950  -0.000688
+   6 C       2.420135  -1.316076   1.148650    0.000328   0.000169  -0.005802
+   7 H       2.399146  -3.086598   2.167177   -0.002634   0.003777  -0.000197
+   8 H       4.215643  -0.352899   0.904804   -0.000998   0.002102  -0.002525
+   9 H       0.019390   1.458242  -3.145435    0.005455  -0.016313   0.005068
+  10 C       0.373293   2.136492  -1.214143   -0.000620   0.002272   0.002336
+  11 H      -1.045482   3.497478  -0.526200    0.000313   0.003805   0.008063
+  12 H       2.229609   3.047249  -1.154657   -0.000078   0.001514  -0.000024
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   2 energy=       -156.368992
+ string: running bead                     3
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     82.4
+   Time prior to 1st pass:     82.4
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3707484077 -2.76D+02  3.98D-04  3.92D-04    82.5
+ d= 0,ls=0.0,diis     2   -156.3708066194 -5.82D-05  2.22D-04  5.00D-05    82.5
+ d= 0,ls=0.0,diis     3   -156.3708052781  1.34D-06  1.27D-04  6.08D-05    82.6
+ d= 0,ls=0.0,diis     4   -156.3708130243 -7.75D-06  2.56D-05  3.11D-06    82.6
+ d= 0,ls=0.0,diis     5   -156.3708134458 -4.21D-07  2.79D-06  1.18D-08    82.6
+
+
+         Total DFT energy =     -156.370813445821
+      One electron energy =     -445.149182204082
+           Coulomb energy =      193.841060673589
+    Exchange-Corr. energy =      -24.587563054568
+ Nuclear repulsion energy =      119.524871139241
+
+ Numeric. integr. density =       31.999990762934
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012810D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.4D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985324   2 C  s                11      0.110127   2 C  s         
+    15     -0.095793   2 C  s                30      0.033402   6 C  s         
+     1     -0.027533   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011521D+01
+              MO Center= -1.2D+00, -8.0D-01,  1.8D-01, r^2= 9.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.981370   1 C  s                 2      0.112173   1 C  s         
+    40     -0.096072  10 C  s                 6     -0.094669   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011245D+01
+              MO Center=  1.8D-01,  1.1D+00, -6.4D-01, r^2= 9.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.981321  10 C  s                41      0.111823  10 C  s         
+     1      0.094720   1 C  s                45     -0.093003  10 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010043D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.2D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985159   6 C  s                26      0.106555   6 C  s         
+    30     -0.081523   6 C  s                15      0.025725   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.051400D-01
+              MO Center=  1.3D-01, -1.1D-01,  6.1D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.332309   2 C  s                45      0.244152  10 C  s         
+     6      0.231042   1 C  s                30      0.198022   6 C  s         
+    11      0.171570   2 C  s                10     -0.162484   2 C  s         
+    26      0.113015   6 C  s                25     -0.102390   6 C  s         
+    40     -0.102242  10 C  s                41      0.101365  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.895366D-01
+              MO Center= -5.7D-01, -8.2D-02, -1.1D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.507338   1 C  s                45     -0.409657  10 C  s         
+     1     -0.165877   1 C  s                 2      0.156849   1 C  s         
+    40      0.133538  10 C  s                41     -0.125440  10 C  s         
+    12     -0.100923   2 C  px               23      0.100434   5 H  s         
+    13     -0.099767   2 C  py               19      0.093265   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.782619D-01
+              MO Center=  5.0D-01, -1.1D-01,  1.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.414524   6 C  s                45     -0.356437  10 C  s         
+     6     -0.215105   1 C  s                26      0.171835   6 C  s         
+    25     -0.163307   6 C  s                12      0.151631   2 C  px        
+    40      0.116055  10 C  s                41     -0.111021  10 C  s         
+    13     -0.096391   2 C  py               34      0.096743   7 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.176205D-01
+              MO Center=  4.4D-01, -2.8D-01,  2.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.470541   2 C  s                30     -0.280532   6 C  s         
+    45     -0.195825  10 C  s                 6     -0.188021   1 C  s         
+    27     -0.178956   6 C  px                3      0.145073   1 C  px        
+    43     -0.141840  10 C  py               11      0.138148   2 C  s         
+    10     -0.134544   2 C  s                36     -0.125409   8 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.519899D-01
+              MO Center=  4.7D-01, -3.1D-01,  2.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.229485   6 C  py                3     -0.166196   1 C  px        
+    34     -0.160506   7 H  s                32      0.145916   6 C  py        
+    13      0.141805   2 C  py               36      0.134916   8 H  s         
+    12      0.133924   2 C  px               35     -0.128405   7 H  s         
+    42      0.124285  10 C  px               27      0.118886   6 C  px        
+
+ Vector   10  Occ=2.000000D+00  E=-4.432085D-01
+              MO Center=  1.8D-01, -1.7D-01,  1.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.194406   1 C  py               27      0.194989   6 C  px        
+    42     -0.180660  10 C  px               12     -0.174826   2 C  px        
+    23     -0.152437   5 H  s                51     -0.149183  12 H  s         
+     8      0.138955   1 C  py               30      0.137300   6 C  s         
+    46     -0.133081  10 C  px               43     -0.131369  10 C  py        
+
+ Vector   11  Occ=2.000000D+00  E=-4.331230D-01
+              MO Center= -4.7D-01,  2.8D-01, -3.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.225371  10 C  pz                5      0.180350   1 C  pz        
+    48      0.164476  10 C  pz               38     -0.161595   9 H  s         
+    39     -0.146352   9 H  s                 4      0.134764   1 C  py        
+    43      0.133891  10 C  py                9      0.132563   1 C  pz        
+    49      0.130873  11 H  s                21      0.128334   4 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.853734D-01
+              MO Center= -8.1D-01,  7.2D-02, -3.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.266832   1 C  pz                9      0.214022   1 C  pz        
+    44     -0.201893  10 C  pz               19     -0.185454   3 H  s         
+    20     -0.172137   3 H  s                48     -0.162030  10 C  pz        
+    38      0.153905   9 H  s                21      0.152084   4 H  s         
+    43     -0.148971  10 C  py               49     -0.146204  11 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.699861D-01
+              MO Center= -2.8D-01, -5.2D-01,  2.6D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.206930   1 C  py               23     -0.195163   5 H  s         
+    27     -0.186439   6 C  px               24     -0.183546   5 H  s         
+     8      0.168045   1 C  py                3     -0.160108   1 C  px        
+    42      0.157487  10 C  px                5     -0.146676   1 C  pz        
+    36     -0.142761   8 H  s                37     -0.140835   8 H  s         
+
+ Vector   14  Occ=2.000000D+00  E=-3.615789D-01
+              MO Center=  2.1D-01,  4.7D-01, -2.2D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.260795  10 C  px               12     -0.231303   2 C  px        
+    46      0.217909  10 C  px                3      0.177390   1 C  px        
+    51      0.173270  12 H  s                52      0.170137  12 H  s         
+    27      0.163964   6 C  px               16     -0.144435   2 C  px        
+    50     -0.140745  11 H  s                 7      0.136417   1 C  px        
+
+ Vector   15  Occ=2.000000D+00  E=-3.333496D-01
+              MO Center=  2.7D-01, -2.0D-01,  1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.249221   2 C  py               43     -0.220236  10 C  py        
+     3     -0.181409   1 C  px               17      0.172602   2 C  py        
+    47     -0.169900  10 C  py                4     -0.161117   1 C  py        
+    35      0.159827   7 H  s                44      0.158857  10 C  pz        
+    28     -0.148509   6 C  py               34      0.144309   7 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.411919D-01
+              MO Center=  6.0D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.330745   6 C  pz               29      0.304662   6 C  pz        
+    18      0.278461   2 C  pz               14      0.269659   2 C  pz        
+    32      0.181348   6 C  py               28      0.170069   6 C  py        
+    13      0.141816   2 C  py               17      0.140138   2 C  py        
+    39      0.132576   9 H  s                20      0.127404   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.626766D-02
+              MO Center=  5.1D-01, -3.5D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.552639   6 C  pz               18      0.528819   2 C  pz        
+    20      0.330965   3 H  s                14      0.324302   2 C  pz        
+    32     -0.313507   6 C  py               17      0.299529   2 C  py        
+    39      0.294738   9 H  s                29     -0.292433   6 C  pz        
+    22     -0.217571   4 H  s                50     -0.205049  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.171543D-01
+              MO Center= -2.2D-01,  5.4D-02, -1.3D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.232908   1 C  s                45      1.204836  10 C  s         
+    22     -0.659302   4 H  s                52     -0.654904  12 H  s         
+    24     -0.647447   5 H  s                30      0.647406   6 C  s         
+    39     -0.629966   9 H  s                50     -0.632879  11 H  s         
+    20     -0.617893   3 H  s                37     -0.538001   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.551493D-01
+              MO Center= -7.9D-02,  1.7D-01, -1.2D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.840098  12 H  s                46     -0.790368  10 C  px        
+    24      0.754482   5 H  s                50     -0.666253  11 H  s         
+    39     -0.647647   9 H  s                22     -0.630800   4 H  s         
+    37      0.563401   8 H  s                20     -0.520775   3 H  s         
+     8      0.488932   1 C  py               30     -0.453110   6 C  s         
+
+ Vector   20  Occ=0.000000D+00  E= 1.671427D-01
+              MO Center=  5.3D-01, -5.4D-01,  4.2D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.020061   7 H  s                37     -0.910651   8 H  s         
+    32      0.679134   6 C  py               24      0.674472   5 H  s         
+     8      0.588332   1 C  py               52     -0.470317  12 H  s         
+     6      0.420979   1 C  s                45     -0.407353  10 C  s         
+    22     -0.396717   4 H  s                46      0.391879  10 C  px        
+
+ Vector   21  Occ=0.000000D+00  E= 1.820961D-01
+              MO Center= -6.9D-01,  9.1D-02, -3.2D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.740042   1 C  s                45     -1.554480  10 C  s         
+    20     -0.823446   3 H  s                39      0.817428   9 H  s         
+    22     -0.793539   4 H  s                24     -0.789043   5 H  s         
+    50      0.701839  11 H  s                52      0.697445  12 H  s         
+     7     -0.288495   1 C  px               48      0.247523  10 C  pz        
+
+ Vector   22  Occ=0.000000D+00  E= 1.897420D-01
+              MO Center=  1.1D-01, -9.9D-02, -1.8D-01, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.136519   6 C  s                39      0.859279   9 H  s         
+    37     -0.725287   8 H  s                35     -0.683308   7 H  s         
+    20      0.659392   3 H  s                50     -0.656269  11 H  s         
+    22     -0.622232   4 H  s                45     -0.595672  10 C  s         
+    48      0.585453  10 C  pz                8      0.517456   1 C  py        
+
+ Vector   23  Occ=0.000000D+00  E= 1.984942D-01
+              MO Center=  1.3D-01, -2.5D-01,  2.8D-01, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.397949   6 C  s                35     -0.867690   7 H  s         
+    45     -0.748789  10 C  s                37     -0.741553   8 H  s         
+    22      0.736195   4 H  s                 9     -0.718350   1 C  pz        
+    20     -0.696189   3 H  s                50      0.605658  11 H  s         
+    52      0.602674  12 H  s                 6     -0.519394   1 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.048940D-01
+              MO Center= -8.2D-01,  3.6D-01, -5.2D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.031861  11 H  s                20      1.006390   3 H  s         
+    39     -0.997878   9 H  s                22     -0.866257   4 H  s         
+    48     -0.800622  10 C  pz                9      0.791324   1 C  pz        
+    47     -0.529922  10 C  py                8      0.362400   1 C  py        
+    45     -0.274803  10 C  s                52      0.241819  12 H  s         
+
+ Vector   25  Occ=0.000000D+00  E= 2.347122D-01
+              MO Center=  2.4D-01, -1.4D-01,  1.9D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.037476   5 H  s                52     -1.038934  12 H  s         
+    46      0.830602  10 C  px               35     -0.789774   7 H  s         
+    37      0.714488   8 H  s                 8      0.663386   1 C  py        
+    22     -0.579717   4 H  s                45      0.562315  10 C  s         
+    50      0.544668  11 H  s                32     -0.480583   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.529387D-01
+              MO Center= -2.5D-01, -3.1D-02, -9.8D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.840402   2 C  s                 6     -1.110699   1 C  s         
+    45     -1.064875  10 C  s                 7     -0.992092   1 C  px        
+    47      0.957699  10 C  py               30     -0.725698   6 C  s         
+    16     -0.605557   2 C  px                8     -0.524175   1 C  py        
+    48     -0.389364  10 C  pz               18     -0.362671   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.443209D-01
+              MO Center=  3.0D-01, -1.5D-01,  1.1D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.778954   2 C  py               16      1.320591   2 C  px        
+     7      1.266207   1 C  px               32     -1.202381   6 C  py        
+    45     -1.175903  10 C  s                37      1.149421   8 H  s         
+    47      1.121368  10 C  py                6      1.107392   1 C  s         
+    35     -1.092145   7 H  s                18     -0.765522   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.319592D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.904359   6 C  s                16     -2.575631   2 C  px        
+    31     -2.408392   6 C  px               15     -2.312782   2 C  s         
+    17      1.243421   2 C  py               18     -1.159418   2 C  pz        
+    32      1.160061   6 C  py               33     -0.995882   6 C  pz        
+     8     -0.845135   1 C  py               46      0.809304  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.520138D-01
+              MO Center= -3.9D-01,  8.6D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.592306  10 C  px                8      0.567085   1 C  py        
+    42      0.459989  10 C  px                4     -0.451363   1 C  py        
+     9     -0.365725   1 C  pz               23      0.365267   5 H  s         
+    51      0.354125  12 H  s                47     -0.329290  10 C  py        
+    27     -0.311849   6 C  px               15     -0.282149   2 C  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.917125D-01
+              MO Center= -4.2D-01, -5.9D-01,  1.8D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.101257   1 C  px                3     -0.718869   1 C  px        
+    16      0.657894   2 C  px               32     -0.572668   6 C  py        
+    46     -0.453767  10 C  px               31     -0.411267   6 C  px        
+     6      0.368864   1 C  s                48     -0.343852  10 C  pz        
+    27      0.324101   6 C  px               15     -0.306549   2 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.040572D-01
+              MO Center=  4.1D-01, -9.4D-03,  1.4D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.828104  10 C  py               29     -0.597756   6 C  pz        
+     9      0.548989   1 C  pz               33      0.544080   6 C  pz        
+    43     -0.471023  10 C  py               14     -0.385524   2 C  pz        
+    17      0.381185   2 C  py               16     -0.316896   2 C  px        
+    49     -0.288696  11 H  s                 5     -0.264643   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.156713D-01
+              MO Center=  2.2D-01,  2.4D-01, -4.1D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.703919  10 C  py               16      0.676432   2 C  px        
+    48      0.678469  10 C  pz                8      0.593958   1 C  py        
+    15     -0.589541   2 C  s                43      0.501286  10 C  py        
+    44     -0.484040  10 C  pz                7      0.447860   1 C  px        
+    18      0.425811   2 C  pz               30     -0.418529   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.700167D-01
+              MO Center= -3.3D-01,  1.2D-01, -8.9D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.912326  10 C  pz                9     -0.785683   1 C  pz        
+     8     -0.574350   1 C  py               44     -0.571278  10 C  pz        
+    47      0.569961  10 C  py                5      0.479305   1 C  pz        
+    19     -0.344558   3 H  s                38      0.328622   9 H  s         
+     4      0.326135   1 C  py               21      0.312742   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.148271D-01
+              MO Center=  6.4D-01, -2.6D-01,  3.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.744222   6 C  pz               29     -0.648560   6 C  pz        
+    17     -0.520148   2 C  py               32      0.516326   6 C  py        
+    28     -0.454602   6 C  py               16      0.422835   2 C  px        
+    48     -0.409950  10 C  pz               30     -0.385917   6 C  s         
+    14      0.352091   2 C  pz               13      0.280295   2 C  py        
+
+ Vector   35  Occ=0.000000D+00  E= 8.415628D-01
+              MO Center=  3.4D-01, -1.4D-01,  1.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.807590   2 C  py               16      0.754217   2 C  px        
+    47      0.661661  10 C  py               13     -0.636023   2 C  py        
+     8      0.525270   1 C  py               34      0.487770   7 H  s         
+    48     -0.476727  10 C  pz               30     -0.453749   6 C  s         
+     7      0.399302   1 C  px               51     -0.364879  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.498995D-01
+              MO Center=  9.3D-01, -4.9D-01,  4.8D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.643336   1 C  px               36     -0.645287   8 H  s         
+    12     -0.569397   2 C  px               30      0.502118   6 C  s         
+    31      0.492284   6 C  px               17      0.467001   2 C  py        
+    34     -0.447733   7 H  s                27     -0.427599   6 C  px        
+    16      0.389347   2 C  px               46      0.376160  10 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.867077D-01
+              MO Center= -9.7D-02, -2.1D-01,  1.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.484811   2 C  pz               16      1.188293   2 C  px        
+    30     -1.074818   6 C  s                 9     -1.028869   1 C  pz        
+    46     -0.779692  10 C  px               45      0.748702  10 C  s         
+     6      0.623512   1 C  s                14     -0.568367   2 C  pz        
+    17     -0.523615   2 C  py               20     -0.474298   3 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.317933D-01
+              MO Center= -1.9D-01, -2.6D-02, -7.7D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.162533   1 C  py               16      1.107759   2 C  px        
+    17     -1.053759   2 C  py               48      1.009703  10 C  pz        
+    30     -0.806777   6 C  s                 9      0.787585   1 C  pz        
+    46     -0.787074  10 C  px               47      0.709235  10 C  py        
+    22     -0.704109   4 H  s                50     -0.687685  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.697083D-01
+              MO Center= -6.3D-01,  8.7D-02, -3.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.957788   2 C  px               30     -0.807506   6 C  s         
+    18      0.626156   2 C  pz               19      0.523941   3 H  s         
+    20     -0.506710   3 H  s                38      0.502529   9 H  s         
+    46     -0.488173  10 C  px                8      0.476277   1 C  py        
+    21      0.476011   4 H  s                17     -0.467080   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.917761D-01
+              MO Center=  1.4D-01,  2.9D-02, -5.5D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.393198  10 C  px               17     -1.027005   2 C  py        
+    16     -0.875442   2 C  px               52     -0.866084  12 H  s         
+     8      0.797221   1 C  py                9     -0.778039   1 C  pz        
+     6     -0.747110   1 C  s                24      0.729064   5 H  s         
+    37     -0.693215   8 H  s                42     -0.667640  10 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.039657D+00
+              MO Center= -6.6D-01,  3.1D-02, -3.1D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.790795   3 H  s                18      0.727711   2 C  pz        
+    19     -0.632389   3 H  s                39      0.553707   9 H  s         
+    50     -0.539377  11 H  s                21      0.529210   4 H  s         
+    22     -0.513643   4 H  s                49      0.504132  11 H  s         
+    38     -0.497239   9 H  s                33     -0.424072   6 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053424D+00
+              MO Center=  7.6D-01, -4.9D-01,  4.9D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.427820   6 C  py               35      1.270878   7 H  s         
+    37     -1.255635   8 H  s                31      0.899737   6 C  px        
+    46     -0.763017  10 C  px               22      0.703022   4 H  s         
+    28     -0.706265   6 C  py               33     -0.570460   6 C  pz        
+     8     -0.567185   1 C  py               52      0.518686  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.078892D+00
+              MO Center= -7.0D-01,  4.0D-01, -7.3D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.108203   9 H  s                20     -0.945083   3 H  s         
+    50     -0.850078  11 H  s                22      0.790143   4 H  s         
+    38     -0.712714   9 H  s                19      0.548438   3 H  s         
+     9     -0.539243   1 C  pz               49      0.534280  11 H  s         
+    48      0.527793  10 C  pz               21     -0.470128   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.089014D+00
+              MO Center= -3.3D-01, -3.8D-01,  2.1D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.879149   5 H  s                24     -0.692320   5 H  s         
+    51     -0.633915  12 H  s                32     -0.555486   6 C  py        
+    17     -0.532108   2 C  py               46      0.512786  10 C  px        
+    31     -0.472275   6 C  px               16     -0.438182   2 C  px        
+     7     -0.433745   1 C  px               52      0.379778  12 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.112901D+00
+              MO Center=  3.1D-01, -4.6D-02,  7.2D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.957641   5 H  s                52      0.851754  12 H  s         
+    51     -0.808763  12 H  s                23     -0.666670   5 H  s         
+    35     -0.620583   7 H  s                37     -0.581867   8 H  s         
+    31      0.550123   6 C  px               30      0.487981   6 C  s         
+     6     -0.477123   1 C  s                32     -0.378585   6 C  py        
+
+ Vector   46  Occ=0.000000D+00  E= 1.144410D+00
+              MO Center= -4.0D-01,  4.7D-01, -4.1D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.952362  10 C  py               52     -0.940629  12 H  s         
+     8      0.667576   1 C  py               24      0.668090   5 H  s         
+    46      0.645071  10 C  px                6     -0.599009   1 C  s         
+    50     -0.574548  11 H  s                38      0.519115   9 H  s         
+    49      0.520767  11 H  s                17      0.484206   2 C  py        
+
+ Vector   47  Occ=0.000000D+00  E= 1.161715D+00
+              MO Center=  1.2D-01, -2.7D-01,  2.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.692742   2 C  px               30     -1.636171   6 C  s         
+    31      1.427661   6 C  px               17     -1.358607   2 C  py        
+    18      1.229363   2 C  pz               45      0.798115  10 C  s         
+    35     -0.746419   7 H  s                 8      0.702368   1 C  py        
+    15      0.677059   2 C  s                37     -0.679336   8 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.425988D+00
+              MO Center=  4.9D-01, -3.3D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.310610   6 C  s                26     -1.254893   6 C  s         
+    11     -0.930552   2 C  s                15      0.878354   2 C  s         
+    16     -0.834859   2 C  px               37     -0.623257   8 H  s         
+    35     -0.592274   7 H  s                45      0.550389  10 C  s         
+     2     -0.546253   1 C  s                41     -0.537036  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.517480D+00
+              MO Center=  6.6D-01, -4.4D-01,  4.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.063362   2 C  py               32     -2.273468   6 C  py        
+    16      2.220390   2 C  px               45     -1.544916  10 C  s         
+    31     -1.435585   6 C  px               18     -1.319831   2 C  pz        
+     6      1.278263   1 C  s                33      1.028425   6 C  pz        
+     7      0.822559   1 C  px               35     -0.818387   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.748512D+00
+              MO Center=  4.4D-01, -2.4D-01,  1.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.657599   6 C  s                 6     -2.137035   1 C  s         
+    16     -1.830549   2 C  px               45     -1.773162  10 C  s         
+    15     -1.671674   2 C  s                26     -1.293838   6 C  s         
+    41      0.971483  10 C  s                 2      0.965637   1 C  s         
+    31     -0.843247   6 C  px               32      0.714403   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.908498D+00
+              MO Center=  1.1D-01, -3.5D-02,  3.7D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.062982   2 C  s                45     -2.851149  10 C  s         
+     6     -2.365711   1 C  s                30     -2.334999   6 C  s         
+    11     -1.648693   2 C  s                41      1.011931  10 C  s         
+     2      0.832148   1 C  s                31      0.637351   6 C  px        
+     7     -0.572687   1 C  px               47      0.539360  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.040439D+00
+              MO Center= -5.7D-01,  1.1D-01, -1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.169925   1 C  s                45     -3.872247  10 C  s         
+    17      2.180191   2 C  py               16      1.632044   2 C  px        
+     2     -1.539881   1 C  s                41      1.451653  10 C  s         
+    18     -0.888272   2 C  pz               32     -0.831829   6 C  py        
+     7      0.780681   1 C  px               47      0.750245  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16089769 y =  -0.23232710 z =   0.11274234
+
+ moments of inertia (a.u.)
+ ------------------
+         211.033417242880         -23.044043820700         -22.998085053219
+         -23.044043820700         249.776006740751          75.460920982853
+         -22.998085053219          75.460920982853         341.593085537225
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.157466     -2.081325     -2.081325      4.005184
+     1   0 1 0      0.045730      3.516528      3.516528     -6.987327
+     1   0 0 1     -0.115495     -1.464074     -1.464074      2.812653
+
+     2   2 0 0    -19.128346    -71.490605    -71.490605    123.852863
+     2   1 1 0      0.337329     -7.124151     -7.124151     14.585630
+     2   1 0 1      0.088622     -6.990242     -6.990242     14.069105
+     2   0 2 0    -19.448069    -60.408720    -60.408720    101.369370
+     2   0 1 1     -0.620775     23.722166     23.722166    -48.065107
+     2   0 0 2    -20.513263    -31.115922    -31.115922     41.718582
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.263555  -1.551412   0.360254    0.000933   0.001187  -0.001772
+   2 C       0.306734  -0.283911   0.274406   -0.000054   0.000913   0.001901
+   3 H      -2.900800  -2.062312  -1.564089   -0.002724  -0.001531  -0.003838
+   4 H      -3.696002  -0.261231   1.148294   -0.002102   0.002421  -0.000107
+   5 H      -2.189361  -3.276261   1.502922    0.001913  -0.000775   0.000293
+   6 C       2.421615  -1.309851   1.172056    0.001553   0.000406  -0.003188
+   7 H       2.401942  -3.099852   2.166737   -0.002536   0.001313  -0.000261
+   8 H       4.217565  -0.346021   0.918040   -0.000548   0.002621  -0.003016
+   9 H      -0.035742   1.548980  -3.178835    0.002312  -0.011899   0.000460
+  10 C       0.372393   2.140168  -1.221140    0.001105   0.001199   0.003893
+  11 H      -1.051027   3.496538  -0.532431   -0.001063   0.002945   0.005217
+  12 H       2.235486   3.042877  -1.161445    0.001210   0.001200   0.000420
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   3 energy=       -156.370813
+ string: running bead                     4
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     82.9
+   Time prior to 1st pass:     82.9
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3712649125 -2.76D+02  4.75D-04  5.68D-04    83.0
+ d= 0,ls=0.0,diis     2   -156.3713427246 -7.78D-05  2.85D-04  9.00D-05    83.0
+ d= 0,ls=0.0,diis     3   -156.3713419083  8.16D-07  1.60D-04  9.62D-05    83.0
+ d= 0,ls=0.0,diis     4   -156.3713541561 -1.22D-05  3.27D-05  5.28D-06    83.1
+ d= 0,ls=0.0,diis     5   -156.3713548714 -7.15D-07  3.43D-06  1.63D-08    83.1
+
+
+         Total DFT energy =     -156.371354871402
+      One electron energy =     -444.975489119758
+           Coulomb energy =      193.750941716634
+    Exchange-Corr. energy =      -24.582709341660
+ Nuclear repulsion energy =      119.435901873382
+
+ Numeric. integr. density =       31.999995901272
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012838D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.4D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985288   2 C  s                11      0.110088   2 C  s         
+    15     -0.095686   2 C  s                30      0.033372   6 C  s         
+     1     -0.027978   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011571D+01
+              MO Center= -1.2D+00, -8.0D-01,  1.8D-01, r^2= 9.6D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.980979   1 C  s                 2      0.112099   1 C  s         
+    40     -0.099930  10 C  s                 6     -0.094459   1 C  s         
+    10      0.025110   2 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011306D+01
+              MO Center=  1.8D-01,  1.1D+00, -6.4D-01, r^2= 9.6D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.980925  10 C  s                41      0.111738  10 C  s         
+     1      0.098556   1 C  s                45     -0.092844  10 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010084D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.2D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985163   6 C  s                26      0.106553   6 C  s         
+    30     -0.081566   6 C  s                15      0.025790   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.047366D-01
+              MO Center=  1.3D-01, -1.2D-01,  6.2D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.332064   2 C  s                45      0.243004  10 C  s         
+     6      0.231482   1 C  s                30      0.199115   6 C  s         
+    11      0.171868   2 C  s                10     -0.162560   2 C  s         
+    26      0.113383   6 C  s                25     -0.102767   6 C  s         
+    40     -0.101769  10 C  s                41      0.100963  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.890462D-01
+              MO Center= -5.6D-01, -7.5D-02, -1.2D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.505578   1 C  s                45     -0.411588  10 C  s         
+     1     -0.165380   1 C  s                 2      0.156435   1 C  s         
+    40      0.134160  10 C  s                41     -0.126079  10 C  s         
+    12     -0.100305   2 C  px               13     -0.100225   2 C  py        
+    23      0.100043   5 H  s                19      0.092836   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.782424D-01
+              MO Center=  4.9D-01, -1.1D-01,  1.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.414566   6 C  s                45     -0.355511  10 C  s         
+     6     -0.218209   1 C  s                26      0.171629   6 C  s         
+    25     -0.163076   6 C  s                12      0.151977   2 C  px        
+    40      0.115747  10 C  s                41     -0.110730  10 C  s         
+    34      0.096528   7 H  s                13     -0.095474   2 C  py        
+
+ Vector    8  Occ=2.000000D+00  E=-5.175542D-01
+              MO Center=  4.4D-01, -2.8D-01,  2.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.470260   2 C  s                30     -0.280628   6 C  s         
+    45     -0.195370  10 C  s                 6     -0.188312   1 C  s         
+    27     -0.178593   6 C  px                3      0.144865   1 C  px        
+    43     -0.141370  10 C  py               11      0.138310   2 C  s         
+    10     -0.134593   2 C  s                36     -0.125567   8 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.523903D-01
+              MO Center=  4.8D-01, -3.1D-01,  2.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.230092   6 C  py                3     -0.166136   1 C  px        
+    34     -0.161187   7 H  s                32      0.146511   6 C  py        
+    13      0.142363   2 C  py               12      0.134215   2 C  px        
+    36      0.134148   8 H  s                35     -0.128639   7 H  s         
+    42      0.127276  10 C  px               27      0.118125   6 C  px        
+
+ Vector   10  Occ=2.000000D+00  E=-4.429402D-01
+              MO Center=  1.8D-01, -1.6D-01,  1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.195788   1 C  py               27      0.196627   6 C  px        
+    42     -0.181135  10 C  px               12     -0.173689   2 C  px        
+    23     -0.152518   5 H  s                51     -0.149088  12 H  s         
+     8      0.140178   1 C  py               30      0.137193   6 C  s         
+    46     -0.133522  10 C  px               43     -0.129521  10 C  py        
+
+ Vector   11  Occ=2.000000D+00  E=-4.318439D-01
+              MO Center= -4.9D-01,  2.6D-01, -3.4D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.221482  10 C  pz                5      0.188330   1 C  pz        
+    48      0.162440  10 C  pz               38     -0.156656   9 H  s         
+    39     -0.143235   9 H  s                 9      0.138865   1 C  pz        
+    43      0.134238  10 C  py                4      0.131892   1 C  py        
+    49      0.131574  11 H  s                14      0.129972   2 C  pz        
+
+ Vector   12  Occ=2.000000D+00  E=-3.842145D-01
+              MO Center= -8.0D-01,  1.2D-01, -3.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.260888   1 C  pz                9      0.209697   1 C  pz        
+    44     -0.208306  10 C  pz               19     -0.181275   3 H  s         
+    20     -0.168546   3 H  s                48     -0.167573  10 C  pz        
+    38      0.155277   9 H  s                21      0.153106   4 H  s         
+    49     -0.149964  11 H  s                43     -0.148478  10 C  py        
+
+ Vector   13  Occ=2.000000D+00  E=-3.698730D-01
+              MO Center= -2.6D-01, -5.0D-01,  2.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.206195   1 C  py               23     -0.194805   5 H  s         
+    24     -0.183654   5 H  s                27     -0.178893   6 C  px        
+     8      0.167168   1 C  py               42      0.166619  10 C  px        
+     3     -0.153737   1 C  px                5     -0.148575   1 C  pz        
+    36     -0.141534   8 H  s                37     -0.138571   8 H  s         
+
+ Vector   14  Occ=2.000000D+00  E=-3.624243D-01
+              MO Center=  1.9D-01,  4.2D-01, -2.1D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42     -0.253101  10 C  px               12      0.233722   2 C  px        
+    46     -0.212034  10 C  px                3     -0.181770   1 C  px        
+    27     -0.170302   6 C  px               51     -0.167043  12 H  s         
+    52     -0.163194  12 H  s                16      0.146638   2 C  px        
+     7     -0.139710   1 C  px               50      0.135830  11 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.336183D-01
+              MO Center=  2.6D-01, -2.0D-01,  1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.247499   2 C  py               43     -0.222745  10 C  py        
+     3     -0.183477   1 C  px               17      0.171283   2 C  py        
+    47     -0.171994  10 C  py                4     -0.160913   1 C  py        
+    35      0.158304   7 H  s                44      0.153386  10 C  pz        
+    28     -0.147160   6 C  py               34      0.143028   7 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.413794D-01
+              MO Center=  6.0D-01, -3.6D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.329880   6 C  pz               29      0.303940   6 C  pz        
+    18      0.275817   2 C  pz               14      0.267944   2 C  pz        
+    32      0.182050   6 C  py               28      0.170271   6 C  py        
+    13      0.144339   2 C  py               17      0.142804   2 C  py        
+    39      0.132616   9 H  s                20      0.127114   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.600980D-02
+              MO Center=  5.1D-01, -3.5D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.551542   6 C  pz               18      0.526078   2 C  pz        
+    14      0.322821   2 C  pz               20      0.323503   3 H  s         
+    32     -0.313906   6 C  py               17      0.301102   2 C  py        
+    29     -0.292784   6 C  pz               39      0.291884   9 H  s         
+    22     -0.225401   4 H  s                50     -0.213369  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.167652D-01
+              MO Center= -2.2D-01,  4.7D-02, -1.3D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.229217   1 C  s                45      1.200622  10 C  s         
+    52     -0.659072  12 H  s                22     -0.653508   4 H  s         
+    24     -0.652624   5 H  s                30      0.650691   6 C  s         
+    50     -0.627531  11 H  s                39     -0.623912   9 H  s         
+    20     -0.614651   3 H  s                37     -0.537255   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.549528D-01
+              MO Center= -1.1D-01,  1.4D-01, -1.2D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.830673  12 H  s                46     -0.788198  10 C  px        
+    24      0.748059   5 H  s                50     -0.653528  11 H  s         
+    22     -0.643758   4 H  s                39     -0.645493   9 H  s         
+    37      0.552884   8 H  s                20     -0.549483   3 H  s         
+     8      0.495447   1 C  py               30     -0.452296   6 C  s         
+
+ Vector   20  Occ=0.000000D+00  E= 1.667094D-01
+              MO Center=  5.4D-01, -5.2D-01,  4.1D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.003746   7 H  s                37     -0.924322   8 H  s         
+    32      0.675211   6 C  py               24      0.663898   5 H  s         
+     8      0.580462   1 C  py               52     -0.477910  12 H  s         
+     6      0.427214   1 C  s                45     -0.424498  10 C  s         
+    46      0.398443  10 C  px               31      0.391898   6 C  px        
+
+ Vector   21  Occ=0.000000D+00  E= 1.816234D-01
+              MO Center= -6.8D-01,  1.0D-01, -3.3D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.722503   1 C  s                45     -1.563795  10 C  s         
+    39      0.834540   9 H  s                20     -0.805456   3 H  s         
+    24     -0.795986   5 H  s                22     -0.781553   4 H  s         
+    52      0.700501  12 H  s                50      0.695858  11 H  s         
+     7     -0.283606   1 C  px               48      0.258020  10 C  pz        
+
+ Vector   22  Occ=0.000000D+00  E= 1.902024D-01
+              MO Center=  9.0D-02, -9.3D-02, -1.8D-01, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.135700   6 C  s                39      0.847844   9 H  s         
+    37     -0.705035   8 H  s                35     -0.691274   7 H  s         
+    50     -0.681591  11 H  s                20      0.661839   3 H  s         
+    22     -0.603884   4 H  s                48      0.600028  10 C  pz        
+    45     -0.555050  10 C  s                 8      0.510069   1 C  py        
+
+ Vector   23  Occ=0.000000D+00  E= 1.977926D-01
+              MO Center=  1.6D-01, -2.4D-01,  2.8D-01, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.402455   6 C  s                35     -0.874169   7 H  s         
+    37     -0.745801   8 H  s                45     -0.746495  10 C  s         
+    22      0.712890   4 H  s                 9     -0.702847   1 C  pz        
+    20     -0.671247   3 H  s                50      0.618329  11 H  s         
+    52      0.604128  12 H  s                 6     -0.526567   1 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.036127D-01
+              MO Center= -8.6D-01,  3.5D-01, -4.8D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.022843  11 H  s                20      1.006476   3 H  s         
+    39     -0.962800   9 H  s                22     -0.905042   4 H  s         
+     9      0.796801   1 C  pz               48     -0.782173  10 C  pz        
+    47     -0.513044  10 C  py                8      0.392050   1 C  py        
+    45     -0.261871  10 C  s                 7     -0.235294   1 C  px        
+
+ Vector   25  Occ=0.000000D+00  E= 2.348390D-01
+              MO Center=  2.7D-01, -1.3D-01,  1.7D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.051776  12 H  s                24      1.027938   5 H  s         
+    46      0.841315  10 C  px               35     -0.782476   7 H  s         
+    37      0.733124   8 H  s                 8      0.644861   1 C  py        
+    22     -0.557168   4 H  s                45      0.540294  10 C  s         
+    50      0.533646  11 H  s                32     -0.487316   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.524339D-01
+              MO Center= -2.5D-01, -2.3D-02, -1.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.842873   2 C  s                 6     -1.100990   1 C  s         
+    45     -1.077467  10 C  s                 7     -0.981516   1 C  px        
+    47      0.955516  10 C  py               30     -0.725906   6 C  s         
+    16     -0.602803   2 C  px                8     -0.533684   1 C  py        
+    48     -0.406205  10 C  pz               18     -0.356648   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.443874D-01
+              MO Center=  2.9D-01, -1.5D-01,  1.1D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.782210   2 C  py               16      1.314796   2 C  px        
+     7      1.271173   1 C  px               32     -1.197626   6 C  py        
+    45     -1.169527  10 C  s                37      1.146054   8 H  s         
+    47      1.117658  10 C  py                6      1.108008   1 C  s         
+    35     -1.092887   7 H  s                18     -0.768786   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.321545D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.900162   6 C  s                16     -2.569359   2 C  px        
+    31     -2.401478   6 C  px               15     -2.308724   2 C  s         
+    17      1.231272   2 C  py               18     -1.173706   2 C  pz        
+    32      1.147756   6 C  py               33     -1.017426   6 C  pz        
+     8     -0.841201   1 C  py               46      0.810609  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.527365D-01
+              MO Center= -3.8D-01,  8.1D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.595655  10 C  px                8      0.566522   1 C  py        
+    42      0.459220  10 C  px                4     -0.451838   1 C  py        
+    23      0.365772   5 H  s                 9     -0.363746   1 C  pz        
+    51      0.353919  12 H  s                47     -0.324116  10 C  py        
+    27     -0.313072   6 C  px               15     -0.276933   2 C  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.927702D-01
+              MO Center= -4.2D-01, -5.8D-01,  1.8D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.106057   1 C  px                3     -0.720016   1 C  px        
+    16      0.646705   2 C  px               32     -0.577183   6 C  py        
+    46     -0.458269  10 C  px               31     -0.417537   6 C  px        
+     6      0.364195   1 C  s                48     -0.341613  10 C  pz        
+    27      0.320243   6 C  px               15     -0.302228   2 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.038216D-01
+              MO Center=  4.1D-01, -4.8D-02,  3.3D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.786852  10 C  py               29     -0.600332   6 C  pz        
+     9      0.543749   1 C  pz               33      0.542112   6 C  pz        
+    43     -0.452609  10 C  py               14     -0.398072   2 C  pz        
+    17      0.352766   2 C  py               16     -0.300021   2 C  px        
+    49     -0.284541  11 H  s                 5     -0.265861   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.147875D-01
+              MO Center=  2.3D-01,  2.8D-01, -6.8D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.738436  10 C  py               16      0.689792   2 C  px        
+    48      0.681518  10 C  pz               15     -0.599808   2 C  s         
+     8      0.586738   1 C  py               43      0.518797  10 C  py        
+    44     -0.483402  10 C  pz                7      0.445255   1 C  px        
+    18      0.438486   2 C  pz               30     -0.429741   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.708187D-01
+              MO Center= -3.4D-01,  1.1D-01, -9.5D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.907279  10 C  pz                9     -0.804087   1 C  pz        
+     8     -0.568048   1 C  py               44     -0.565331  10 C  pz        
+    47      0.556804  10 C  py                5      0.487760   1 C  pz        
+    19     -0.343606   3 H  s                 4      0.325652   1 C  py        
+    38      0.321268   9 H  s                21      0.315829   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.150129D-01
+              MO Center=  6.6D-01, -2.8D-01,  3.4D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.769571   6 C  pz               29     -0.665632   6 C  pz        
+    32      0.508363   6 C  py               17     -0.492618   2 C  py        
+    28     -0.445081   6 C  py               48     -0.377737  10 C  pz        
+    14      0.369448   2 C  pz               16      0.363124   2 C  px        
+    30     -0.317809   6 C  s                13      0.286557   2 C  py        
+
+ Vector   35  Occ=0.000000D+00  E= 8.417951D-01
+              MO Center=  2.9D-01, -1.5D-01,  1.4D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.822583   2 C  py               16      0.750305   2 C  px        
+    47      0.677723  10 C  py               13     -0.629685   2 C  py        
+     8      0.538591   1 C  py               48     -0.480248  10 C  pz        
+    34      0.477016   7 H  s                 7      0.427538   1 C  px        
+    30     -0.418873   6 C  s                51     -0.367084  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.490500D-01
+              MO Center=  9.6D-01, -5.2D-01,  5.0D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.651032   8 H  s                 7      0.635423   1 C  px        
+    12     -0.556057   2 C  px               30      0.534575   6 C  s         
+    31      0.493206   6 C  px               34     -0.465080   7 H  s         
+    17      0.456264   2 C  py               27     -0.437098   6 C  px        
+    46      0.389830  10 C  px               16      0.342370   2 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.897650D-01
+              MO Center= -1.1D-01, -1.7D-01,  1.2D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.435744   2 C  pz               16      1.304435   2 C  px        
+    30     -1.162610   6 C  s                 9     -1.013137   1 C  pz        
+    46     -0.847491  10 C  px               45      0.764801  10 C  s         
+     6      0.652003   1 C  s                17     -0.571100   2 C  py        
+    14     -0.523377   2 C  pz               52      0.499988  12 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.305600D-01
+              MO Center= -1.9D-01, -3.5D-02, -7.4D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.129959   1 C  py               48      1.034944  10 C  pz        
+    17     -1.029140   2 C  py               16      1.021011   2 C  px        
+     9      0.851094   1 C  pz               46     -0.731507  10 C  px        
+    30     -0.720507   6 C  s                47      0.710266  10 C  py        
+    22     -0.693826   4 H  s                18     -0.673002   2 C  pz        
+
+ Vector   39  Occ=0.000000D+00  E= 9.674118D-01
+              MO Center= -6.2D-01,  1.2D-01, -3.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.979512   2 C  px               30     -0.798668   6 C  s         
+    18      0.577444   2 C  pz               46     -0.526532  10 C  px        
+    19      0.518786   3 H  s                38      0.510719   9 H  s         
+    20     -0.477285   3 H  s                21      0.478578   4 H  s         
+    49      0.458452  11 H  s                 8      0.447108   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.913289D-01
+              MO Center=  1.2D-01, -5.8D-04, -4.5D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.379560  10 C  px               17     -1.035910   2 C  py        
+    52     -0.851220  12 H  s                16     -0.840101   2 C  px        
+     8      0.818391   1 C  py                9     -0.777941   1 C  pz        
+    24      0.743780   5 H  s                 6     -0.728684   1 C  s         
+    37     -0.692517   8 H  s                 7     -0.662568   1 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.038774D+00
+              MO Center= -7.0D-01,  7.4D-02, -3.3D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.766427   3 H  s                18      0.737571   2 C  pz        
+    19     -0.628024   3 H  s                39      0.571180   9 H  s         
+    50     -0.550355  11 H  s                21      0.541687   4 H  s         
+    22     -0.542992   4 H  s                49      0.516184  11 H  s         
+    38     -0.512659   9 H  s                33     -0.401304   6 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.052698D+00
+              MO Center=  8.3D-01, -5.1D-01,  5.1D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.453044   6 C  py               35      1.296606   7 H  s         
+    37     -1.282473   8 H  s                31      0.925717   6 C  px        
+    46     -0.743684  10 C  px               28     -0.717773   6 C  py        
+    22      0.650295   4 H  s                33     -0.593053   6 C  pz        
+     8     -0.547975   1 C  py               52      0.496230  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.076573D+00
+              MO Center= -7.9D-01,  4.0D-01, -6.9D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.084609   9 H  s                20     -0.956754   3 H  s         
+    50     -0.880578  11 H  s                22      0.827002   4 H  s         
+    38     -0.691026   9 H  s                19      0.558784   3 H  s         
+     9     -0.554098   1 C  pz               49      0.554024  11 H  s         
+    48      0.541295  10 C  pz               21     -0.497947   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.089440D+00
+              MO Center= -3.0D-01, -4.4D-01,  2.2D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.898107   5 H  s                24     -0.721417   5 H  s         
+    51     -0.637701  12 H  s                17     -0.577480   2 C  py        
+    32     -0.542553   6 C  py               46      0.499523  10 C  px        
+     7     -0.461629   1 C  px               31     -0.461484   6 C  px        
+    16     -0.423155   2 C  px               52      0.398772  12 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.111716D+00
+              MO Center=  4.0D-01,  3.4D-02,  3.8D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.919488   5 H  s                52      0.907614  12 H  s         
+    51     -0.837009  12 H  s                23     -0.643778   5 H  s         
+    35     -0.619129   7 H  s                37     -0.601106   8 H  s         
+    31      0.565072   6 C  px               30      0.460949   6 C  s         
+     6     -0.456016   1 C  s                32     -0.386822   6 C  py        
+
+ Vector   46  Occ=0.000000D+00  E= 1.143427D+00
+              MO Center= -5.2D-01,  4.4D-01, -4.1D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.914035  12 H  s                47      0.898138  10 C  py        
+     8      0.734768   1 C  py               24      0.700418   5 H  s         
+    46      0.670071  10 C  px                6     -0.592308   1 C  s         
+    50     -0.555134  11 H  s                49      0.520650  11 H  s         
+    38      0.512295   9 H  s                45      0.507504  10 C  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.161723D+00
+              MO Center=  1.8D-01, -2.6D-01,  2.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.724500   2 C  px               30     -1.658897   6 C  s         
+    31      1.449828   6 C  px               17     -1.379101   2 C  py        
+    18      1.274030   2 C  pz               45      0.763081  10 C  s         
+    35     -0.751679   7 H  s                37     -0.705318   8 H  s         
+    15      0.690854   2 C  s                12     -0.664432   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.424426D+00
+              MO Center=  4.9D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.297682   6 C  s                26     -1.250351   6 C  s         
+    11     -0.933583   2 C  s                15      0.883179   2 C  s         
+    16     -0.827306   2 C  px               37     -0.621210   8 H  s         
+    35     -0.592176   7 H  s                45      0.551999  10 C  s         
+     2     -0.545429   1 C  s                41     -0.540713  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.519327D+00
+              MO Center=  6.6D-01, -4.4D-01,  3.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.062556   2 C  py               32     -2.271477   6 C  py        
+    16      2.219007   2 C  px               45     -1.522177  10 C  s         
+    31     -1.447591   6 C  px               18     -1.322846   2 C  pz        
+     6      1.275317   1 C  s                33      1.025920   6 C  pz        
+     7      0.829797   1 C  px               35     -0.814186   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.746961D+00
+              MO Center=  4.4D-01, -2.5D-01,  1.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.683982   6 C  s                 6     -2.112256   1 C  s         
+    16     -1.830395   2 C  px               45     -1.782642  10 C  s         
+    15     -1.686732   2 C  s                26     -1.300237   6 C  s         
+    41      0.968968  10 C  s                 2      0.959142   1 C  s         
+    31     -0.859213   6 C  px               32      0.691356   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.910368D+00
+              MO Center=  9.4D-02, -5.4D-02,  3.6D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.053149   2 C  s                45     -2.803403  10 C  s         
+     6     -2.429600   1 C  s                30     -2.319603   6 C  s         
+    11     -1.646162   2 C  s                41      0.996927  10 C  s         
+     2      0.856882   1 C  s                31      0.641721   6 C  px        
+     7     -0.585229   1 C  px               47      0.528314  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.039810D+00
+              MO Center= -5.6D-01,  1.2D-01, -2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.131862   1 C  s                45     -3.910091  10 C  s         
+    17      2.198084   2 C  py               16      1.627613   2 C  px        
+     2     -1.528497   1 C  s                41      1.460470  10 C  s         
+    18     -0.910826   2 C  pz               32     -0.851477   6 C  py        
+     7      0.774595   1 C  px               47      0.755578  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16102310 y =  -0.23250775 z =   0.10912757
+
+ moments of inertia (a.u.)
+ ------------------
+         211.664824082320         -23.148487453038         -23.322435373754
+         -23.148487453038         250.298863093001          75.902041197732
+         -23.322435373754          75.902041197732         341.554855298445
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.158888     -2.072514     -2.072514      3.986140
+     1   0 1 0      0.047885      3.512538      3.512538     -6.977191
+     1   0 0 1     -0.111406     -1.411901     -1.411901      2.712397
+
+     2   2 0 0    -19.122265    -71.472304    -71.472304    123.822342
+     2   1 1 0      0.337106     -7.153666     -7.153666     14.644439
+     2   1 0 1      0.108610     -7.082177     -7.082177     14.272964
+     2   0 2 0    -19.462886    -60.439189    -60.439189    101.415493
+     2   0 1 1     -0.644874     23.853797     23.853797    -48.352469
+     2   0 0 2    -20.510897    -31.306283    -31.306283     42.101670
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.261607  -1.553694   0.358678    0.001990   0.001559  -0.001753
+   2 C       0.310010  -0.288921   0.261143    0.000300   0.000570   0.002490
+   3 H      -2.919287  -2.051269  -1.565144   -0.003112  -0.001716  -0.004623
+   4 H      -3.687193  -0.263726   1.169485   -0.002921   0.003114   0.000452
+   5 H      -2.184069  -3.288621   1.491735    0.001807  -0.001739   0.000857
+   6 C       2.421767  -1.305842   1.178413    0.002108   0.000700  -0.002349
+   7 H       2.393171  -3.096611   2.173831   -0.002850   0.000769  -0.000370
+   8 H       4.218414  -0.341758   0.929004   -0.000475   0.002774  -0.003048
+   9 H      -0.089895   1.591954  -3.194696    0.000633  -0.010473  -0.002027
+  10 C       0.371422   2.140032  -1.229726    0.002374   0.000876   0.005265
+  11 H      -1.039584   3.497703  -0.513718   -0.001981   0.002607   0.004434
+  12 H       2.245028   3.025683  -1.189145    0.002127   0.000958   0.000673
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   4 energy=       -156.371355
+ string: running bead                     5
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     83.4
+   Time prior to 1st pass:     83.4
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3716164159 -2.76D+02  4.74D-04  5.91D-04    83.4
+ d= 0,ls=0.0,diis     2   -156.3716941556 -7.77D-05  3.01D-04  1.07D-04    83.4
+ d= 0,ls=0.0,diis     3   -156.3716939701  1.85D-07  1.69D-04  1.08D-04    83.5
+ d= 0,ls=0.0,diis     4   -156.3717076877 -1.37D-05  3.41D-05  5.79D-06    83.5
+ d= 0,ls=0.0,diis     5   -156.3717084705 -7.83D-07  3.64D-06  1.79D-08    83.6
+
+
+         Total DFT energy =     -156.371708470512
+      One electron energy =     -444.867587667287
+           Coulomb energy =      193.695186121506
+    Exchange-Corr. energy =      -24.580041246817
+ Nuclear repulsion energy =      119.380734322085
+
+ Numeric. integr. density =       32.000006140400
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012856D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985269   2 C  s                11      0.110060   2 C  s         
+    15     -0.095606   2 C  s                30      0.033366   6 C  s         
+     1     -0.028052   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011592D+01
+              MO Center= -1.2D+00, -8.0D-01,  1.8D-01, r^2= 1.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.980093   1 C  s                 2      0.111995   1 C  s         
+    40     -0.108369  10 C  s                 6     -0.094326   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011348D+01
+              MO Center=  1.8D-01,  1.1D+00, -6.4D-01, r^2= 1.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.980022  10 C  s                41      0.111597  10 C  s         
+     1      0.106985   1 C  s                45     -0.092667  10 C  s         
+    10      0.025591   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010102D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.2D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985168   6 C  s                26      0.106552   6 C  s         
+    30     -0.081601   6 C  s                15      0.025821   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.044743D-01
+              MO Center=  1.3D-01, -1.2D-01,  6.2D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.331920   2 C  s                45      0.242271  10 C  s         
+     6      0.231802   1 C  s                30      0.199835   6 C  s         
+    11      0.172074   2 C  s                10     -0.162616   2 C  s         
+    26      0.113648   6 C  s                25     -0.103031   6 C  s         
+    40     -0.101402  10 C  s                41      0.100624  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.887828D-01
+              MO Center= -5.5D-01, -6.1D-02, -1.2D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.502669   1 C  s                45     -0.415607  10 C  s         
+     1     -0.164459   1 C  s                 2      0.155583   1 C  s         
+    40      0.135478  10 C  s                41     -0.127380  10 C  s         
+    13     -0.101325   2 C  py               23      0.099529   5 H  s         
+    12     -0.098666   2 C  px               19      0.092194   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.782330D-01
+              MO Center=  4.8D-01, -1.2D-01,  1.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.414888   6 C  s                45     -0.351612  10 C  s         
+     6     -0.224210   1 C  s                26      0.171673   6 C  s         
+    25     -0.163089   6 C  s                12      0.152849   2 C  px        
+    40      0.114505  10 C  s                41     -0.109579  10 C  s         
+    34      0.096428   7 H  s                13     -0.094073   2 C  py        
+
+ Vector    8  Occ=2.000000D+00  E=-5.175799D-01
+              MO Center=  4.4D-01, -2.8D-01,  2.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.469880   2 C  s                30     -0.280584   6 C  s         
+    45     -0.195158  10 C  s                 6     -0.188339   1 C  s         
+    27     -0.178403   6 C  px                3      0.144644   1 C  px        
+    43     -0.141072  10 C  py               11      0.138414   2 C  s         
+    10     -0.134609   2 C  s                36     -0.125858   8 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.525740D-01
+              MO Center=  4.8D-01, -3.1D-01,  2.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.229631   6 C  py                3     -0.166194   1 C  px        
+    34     -0.161009   7 H  s                32      0.146320   6 C  py        
+    13      0.143152   2 C  py               12      0.133556   2 C  px        
+    36      0.134123   8 H  s                35     -0.128413   7 H  s         
+    42      0.128215  10 C  px               27      0.119071   6 C  px        
+
+ Vector   10  Occ=2.000000D+00  E=-4.428024D-01
+              MO Center=  1.8D-01, -1.6D-01,  1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.196054   1 C  py               27      0.196864   6 C  px        
+    42     -0.182101  10 C  px               12     -0.174171   2 C  px        
+    23     -0.152215   5 H  s                51     -0.149291  12 H  s         
+     8      0.140456   1 C  py               30      0.136873   6 C  s         
+    46     -0.134270  10 C  px               43     -0.128118  10 C  py        
+
+ Vector   11  Occ=2.000000D+00  E=-4.311302D-01
+              MO Center= -5.1D-01,  2.5D-01, -3.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.219754  10 C  pz                5      0.192872   1 C  pz        
+    48      0.161587  10 C  pz               38     -0.153210   9 H  s         
+     9      0.142458   1 C  pz               39     -0.140832   9 H  s         
+    43      0.133293  10 C  py               49      0.132507  11 H  s         
+    14      0.131701   2 C  pz                4      0.130316   1 C  py        
+
+ Vector   12  Occ=2.000000D+00  E=-3.836354D-01
+              MO Center= -7.9D-01,  1.4D-01, -3.6D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.256928   1 C  pz               44     -0.212625  10 C  pz        
+     9      0.206750   1 C  pz               19     -0.178186   3 H  s         
+    48     -0.171343  10 C  pz               20     -0.165723   3 H  s         
+    38      0.155329   9 H  s                21      0.154474   4 H  s         
+    49     -0.152880  11 H  s                43     -0.147293  10 C  py        
+
+ Vector   13  Occ=2.000000D+00  E=-3.697328D-01
+              MO Center= -2.4D-01, -4.8D-01,  2.2D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.205892   1 C  py               23     -0.194563   5 H  s         
+    24     -0.183774   5 H  s                42      0.174094  10 C  px        
+    27     -0.172079   6 C  px                8      0.166662   1 C  py        
+     5     -0.149729   1 C  pz                3     -0.147853   1 C  px        
+    36     -0.139955   8 H  s                37     -0.136187   8 H  s         
+
+ Vector   14  Occ=2.000000D+00  E=-3.628412D-01
+              MO Center=  1.8D-01,  3.8D-01, -2.0D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42     -0.246779  10 C  px               12      0.235419   2 C  px        
+    46     -0.207214  10 C  px                3     -0.185708   1 C  px        
+    27     -0.175130   6 C  px               51     -0.161880  12 H  s         
+    52     -0.157678  12 H  s                16      0.148094   2 C  px        
+     7     -0.142780   1 C  px               50      0.131385  11 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.338141D-01
+              MO Center=  2.6D-01, -2.0D-01,  1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.246179   2 C  py               43     -0.224634  10 C  py        
+     3     -0.185049   1 C  px               47     -0.173562  10 C  py        
+    17      0.170406   2 C  py                4     -0.160219   1 C  py        
+    35      0.157527   7 H  s                44      0.149065  10 C  pz        
+    28     -0.146373   6 C  py                7     -0.141877   1 C  px        
+
+ Vector   16  Occ=2.000000D+00  E=-2.415172D-01
+              MO Center=  5.9D-01, -3.6D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.328444   6 C  pz               29      0.302691   6 C  pz        
+    18      0.273764   2 C  pz               14      0.266993   2 C  pz        
+    32      0.183534   6 C  py               28      0.171309   6 C  py        
+    13      0.145806   2 C  py               17      0.144776   2 C  py        
+    39      0.132260   9 H  s                20      0.126785   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.596893D-02
+              MO Center=  5.1D-01, -3.5D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.549953   6 C  pz               18      0.525253   2 C  pz        
+    14      0.321885   2 C  pz               20      0.315586   3 H  s         
+    32     -0.315666   6 C  py               17      0.301960   2 C  py        
+    29     -0.292674   6 C  pz               39      0.286875   9 H  s         
+    22     -0.233197   4 H  s                50     -0.222278  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.165931D-01
+              MO Center= -2.2D-01,  4.3D-02, -1.2D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.226212   1 C  s                45      1.200839  10 C  s         
+    52     -0.661557  12 H  s                24     -0.656244   5 H  s         
+    30      0.652263   6 C  s                22     -0.647773   4 H  s         
+    39     -0.623094   9 H  s                50     -0.624128  11 H  s         
+    20     -0.614213   3 H  s                37     -0.534778   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.547941D-01
+              MO Center= -1.3D-01,  1.2D-01, -1.3D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.823003  12 H  s                46     -0.787134  10 C  px        
+    24      0.750048   5 H  s                22     -0.646513   4 H  s         
+    39     -0.645925   9 H  s                50     -0.644687  11 H  s         
+    20     -0.569421   3 H  s                37      0.539129   8 H  s         
+     8      0.502296   1 C  py               30     -0.448142   6 C  s         
+
+ Vector   20  Occ=0.000000D+00  E= 1.664140D-01
+              MO Center=  5.5D-01, -4.9D-01,  3.9D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.988947   7 H  s                37     -0.936631   8 H  s         
+    32      0.670283   6 C  py               24      0.651895   5 H  s         
+     8      0.573718   1 C  py               52     -0.487244  12 H  s         
+    45     -0.436406  10 C  s                 6      0.433362   1 C  s         
+    46      0.406082  10 C  px               31      0.402574   6 C  px        
+
+ Vector   21  Occ=0.000000D+00  E= 1.813079D-01
+              MO Center= -6.8D-01,  1.1D-01, -3.3D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.711295   1 C  s                45     -1.567673  10 C  s         
+    39      0.835746   9 H  s                24     -0.797827   5 H  s         
+    20     -0.793175   3 H  s                22     -0.779447   4 H  s         
+    52      0.706804  12 H  s                50      0.695761  11 H  s         
+     7     -0.284166   1 C  px               48      0.257565  10 C  pz        
+
+ Vector   22  Occ=0.000000D+00  E= 1.908831D-01
+              MO Center=  6.2D-02, -7.5D-02, -1.9D-01, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.126819   6 C  s                39      0.846299   9 H  s         
+    50     -0.706762  11 H  s                35     -0.690762   7 H  s         
+    37     -0.684398   8 H  s                20      0.667227   3 H  s         
+    48      0.619213  10 C  pz               22     -0.596951   4 H  s         
+    45     -0.522521  10 C  s                 8      0.502018   1 C  py        
+
+ Vector   23  Occ=0.000000D+00  E= 1.971468D-01
+              MO Center=  2.2D-01, -2.2D-01,  2.9D-01, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.418301   6 C  s                35     -0.883519   7 H  s         
+    37     -0.762126   8 H  s                45     -0.750898  10 C  s         
+    22      0.681466   4 H  s                 9     -0.674743   1 C  pz        
+    50      0.636146  11 H  s                20     -0.628999   3 H  s         
+    52      0.611445  12 H  s                 6     -0.539470   1 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.028331D-01
+              MO Center= -9.1D-01,  3.1D-01, -4.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.021087   3 H  s                50      1.001463  11 H  s         
+    22     -0.940363   4 H  s                39     -0.936169   9 H  s         
+     9      0.813704   1 C  pz               48     -0.765063  10 C  pz        
+    47     -0.492217  10 C  py                8      0.416069   1 C  py        
+    45     -0.233577  10 C  s                 7     -0.231948   1 C  px        
+
+ Vector   25  Occ=0.000000D+00  E= 2.349337D-01
+              MO Center=  2.8D-01, -1.3D-01,  1.6D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.057400  12 H  s                24      1.025647   5 H  s         
+    46      0.848298  10 C  px               35     -0.779336   7 H  s         
+    37      0.744441   8 H  s                 8      0.630209   1 C  py        
+    22     -0.538608   4 H  s                50      0.524545  11 H  s         
+    45      0.520200  10 C  s                32     -0.491982   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.520302D-01
+              MO Center= -2.4D-01, -1.4D-02, -1.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.844958   2 C  s                 6     -1.091240   1 C  s         
+    45     -1.089071  10 C  s                 7     -0.970067   1 C  px        
+    47      0.955905  10 C  py               30     -0.725230   6 C  s         
+    16     -0.600647   2 C  px                8     -0.544804   1 C  py        
+    48     -0.419284  10 C  pz               18     -0.347157   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.444394D-01
+              MO Center=  2.9D-01, -1.6D-01,  1.1D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.786647   2 C  py               16      1.310734   2 C  px        
+     7      1.276372   1 C  px               32     -1.193457   6 C  py        
+    45     -1.167182  10 C  s                37      1.142301   8 H  s         
+     6      1.111002   1 C  s                47      1.115811  10 C  py        
+    35     -1.095385   7 H  s                18     -0.771285   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.326450D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.896753   6 C  s                16     -2.562727   2 C  px        
+    31     -2.397151   6 C  px               15     -2.309706   2 C  s         
+    17      1.224281   2 C  py               18     -1.187788   2 C  pz        
+    32      1.137261   6 C  py               33     -1.041734   6 C  pz        
+     8     -0.837727   1 C  py               46      0.811528  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.530212D-01
+              MO Center= -3.8D-01,  8.0D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.600160  10 C  px                8      0.568290   1 C  py        
+    42      0.460010  10 C  px                4     -0.453404   1 C  py        
+    23      0.365610   5 H  s                 9     -0.361971   1 C  pz        
+    51      0.354332  12 H  s                47     -0.320076  10 C  py        
+    27     -0.311012   6 C  px               15     -0.276235   2 C  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.935282D-01
+              MO Center= -4.0D-01, -5.6D-01,  1.7D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.100233   1 C  px                3     -0.714099   1 C  px        
+    16      0.622233   2 C  px               32     -0.581358   6 C  py        
+    46     -0.458619  10 C  px               31     -0.425428   6 C  px        
+     6      0.354403   1 C  s                48     -0.344383  10 C  pz        
+    27      0.313650   6 C  px               47      0.292010  10 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.038285D-01
+              MO Center=  4.0D-01, -9.7D-02,  5.8D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.739578  10 C  py               29     -0.602548   6 C  pz        
+     9      0.541920   1 C  pz               33      0.538490   6 C  pz        
+    43     -0.426890  10 C  py               14     -0.409873   2 C  pz        
+    17      0.322077   2 C  py               16     -0.290149   2 C  px        
+    49     -0.276954  11 H  s                 5     -0.268836   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.139470D-01
+              MO Center=  2.2D-01,  3.1D-01, -8.9D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.768854  10 C  py               16      0.712250   2 C  px        
+    48      0.676443  10 C  pz               15     -0.611162   2 C  s         
+     8      0.584910   1 C  py               43      0.534188  10 C  py        
+    44     -0.478679  10 C  pz                7      0.459378   1 C  px        
+    18      0.448959   2 C  pz               30     -0.444142   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.713792D-01
+              MO Center= -3.5D-01,  1.0D-01, -1.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.905429  10 C  pz                9     -0.817508   1 C  pz        
+     8     -0.561537   1 C  py               44     -0.560841  10 C  pz        
+    47      0.550546  10 C  py                5      0.493546   1 C  pz        
+    19     -0.341646   3 H  s                 4      0.322956   1 C  py        
+    21      0.318870   4 H  s                38      0.315816   9 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.153119D-01
+              MO Center=  6.8D-01, -2.9D-01,  3.4D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.786989   6 C  pz               29     -0.677086   6 C  pz        
+    32      0.502878   6 C  py               17     -0.468289   2 C  py        
+    28     -0.438499   6 C  py               14      0.384306   2 C  pz        
+    48     -0.350980  10 C  pz               18     -0.334064   2 C  pz        
+    16      0.313103   2 C  px               13      0.289109   2 C  py        
+
+ Vector   35  Occ=0.000000D+00  E= 8.420752D-01
+              MO Center=  2.4D-01, -1.4D-01,  1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.841526   2 C  py               16      0.759267   2 C  px        
+    47      0.694432  10 C  py               13     -0.626402   2 C  py        
+     8      0.549615   1 C  py               48     -0.479944  10 C  pz        
+     7      0.461511   1 C  px               34      0.454194   7 H  s         
+    30     -0.382889   6 C  s                51     -0.374616  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.484895D-01
+              MO Center=  1.0D+00, -5.5D-01,  5.2D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.658365   8 H  s                 7      0.617924   1 C  px        
+    30      0.565462   6 C  s                12     -0.539687   2 C  px        
+    31      0.501475   6 C  px               34     -0.489179   7 H  s         
+    27     -0.447662   6 C  px               17      0.428081   2 C  py        
+    46      0.397696  10 C  px               33      0.301820   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.918271D-01
+              MO Center= -1.1D-01, -1.5D-01,  8.9D-02, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.402484   2 C  px               18      1.380065   2 C  pz        
+    30     -1.235325   6 C  s                 9     -0.980491   1 C  pz        
+    46     -0.909621  10 C  px               45      0.779653  10 C  s         
+     6      0.675143   1 C  s                17     -0.631649   2 C  py        
+    24      0.524375   5 H  s                52      0.525363  12 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.295953D-01
+              MO Center= -1.9D-01, -4.1D-02, -7.3D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.088623   1 C  py               48      1.066138  10 C  pz        
+    17     -0.996783   2 C  py                9      0.918195   1 C  pz        
+    16      0.921432   2 C  px               18     -0.761290   2 C  pz        
+    47      0.716687  10 C  py               22     -0.679685   4 H  s         
+    46     -0.668595  10 C  px               50     -0.651738  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.660598D-01
+              MO Center= -6.2D-01,  1.5D-01, -3.5D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.990806   2 C  px               30     -0.790853   6 C  s         
+    46     -0.551022  10 C  px               18      0.539771   2 C  pz        
+    19      0.513678   3 H  s                38      0.513995   9 H  s         
+    21      0.480713   4 H  s                49      0.463041  11 H  s         
+    20     -0.455093   3 H  s                 8      0.431015   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.910918D-01
+              MO Center=  9.3D-02, -2.3D-02, -3.5D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.369159  10 C  px               17     -1.042742   2 C  py        
+     8      0.837768   1 C  py               52     -0.839143  12 H  s         
+    16     -0.810221   2 C  px                9     -0.773004   1 C  pz        
+    24      0.754427   5 H  s                 6     -0.714559   1 C  s         
+    37     -0.690107   8 H  s                 7     -0.671429   1 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.038499D+00
+              MO Center= -7.3D-01,  1.0D-01, -3.4D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.746896   3 H  s                18      0.740960   2 C  pz        
+    19     -0.623292   3 H  s                39      0.580752   9 H  s         
+    22     -0.565742   4 H  s                50     -0.560583  11 H  s         
+    21      0.550913   4 H  s                49      0.525464  11 H  s         
+    38     -0.522363   9 H  s                14     -0.399020   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.052383D+00
+              MO Center=  8.9D-01, -5.3D-01,  5.2D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.468604   6 C  py               35      1.313628   7 H  s         
+    37     -1.301847   8 H  s                31      0.948003   6 C  px        
+    28     -0.724626   6 C  py               46     -0.727922  10 C  px        
+    33     -0.608450   6 C  pz               22      0.602773   4 H  s         
+     8     -0.532526   1 C  py               52      0.479637  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.075199D+00
+              MO Center= -8.5D-01,  4.0D-01, -6.7D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.064674   9 H  s                20     -0.960333   3 H  s         
+    50     -0.901389  11 H  s                22      0.854992   4 H  s         
+    38     -0.673961   9 H  s                19      0.564693   3 H  s         
+    49      0.566032  11 H  s                 9     -0.561350   1 C  pz        
+    48      0.551050  10 C  pz               21     -0.517502   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.089425D+00
+              MO Center= -2.8D-01, -4.5D-01,  2.1D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.899100   5 H  s                24     -0.725280   5 H  s         
+    51     -0.647372  12 H  s                17     -0.598021   2 C  py        
+    32     -0.536688   6 C  py               46      0.491288  10 C  px        
+     7     -0.470305   1 C  px               31     -0.451934   6 C  px        
+    52      0.417611  12 H  s                16     -0.413728   2 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110802D+00
+              MO Center=  4.3D-01,  5.5D-02,  2.8D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.936823  12 H  s                24      0.905082   5 H  s         
+    51     -0.846138  12 H  s                23     -0.643023   5 H  s         
+    35     -0.615116   7 H  s                37     -0.608483   8 H  s         
+    31      0.571307   6 C  px               30      0.448428   6 C  s         
+     6     -0.438358   1 C  s                32     -0.381451   6 C  py        
+
+ Vector   46  Occ=0.000000D+00  E= 1.142468D+00
+              MO Center= -5.9D-01,  4.1D-01, -4.1D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.895511  12 H  s                47      0.861590  10 C  py        
+     8      0.768359   1 C  py               24      0.719895   5 H  s         
+    46      0.683047  10 C  px                6     -0.588514   1 C  s         
+    50     -0.538327  11 H  s                45      0.532160  10 C  s         
+    49      0.517804  11 H  s                38      0.508384   9 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.161972D+00
+              MO Center=  2.1D-01, -2.6D-01,  2.3D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.739788   2 C  px               30     -1.669793   6 C  s         
+    31      1.458790   6 C  px               17     -1.382831   2 C  py        
+    18      1.301145   2 C  pz               35     -0.754628   7 H  s         
+    45      0.743050  10 C  s                37     -0.719620   8 H  s         
+    15      0.698368   2 C  s                12     -0.667706   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.423403D+00
+              MO Center=  4.9D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.289521   6 C  s                26     -1.247666   6 C  s         
+    11     -0.935639   2 C  s                15      0.887691   2 C  s         
+    16     -0.820144   2 C  px               37     -0.619760   8 H  s         
+    35     -0.593944   7 H  s                45      0.549740  10 C  s         
+     2     -0.544941   1 C  s                41     -0.542178  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.520753D+00
+              MO Center=  6.6D-01, -4.4D-01,  3.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.066772   2 C  py               32     -2.265601   6 C  py        
+    16      2.216337   2 C  px               45     -1.501161  10 C  s         
+    31     -1.462075   6 C  px               18     -1.328087   2 C  pz        
+     6      1.279542   1 C  s                33      1.021831   6 C  pz        
+     7      0.837047   1 C  px               35     -0.807843   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.745968D+00
+              MO Center=  4.4D-01, -2.5D-01,  1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.701400   6 C  s                 6     -2.088552   1 C  s         
+    16     -1.818263   2 C  px               45     -1.796027  10 C  s         
+    15     -1.697217   2 C  s                26     -1.304727   6 C  s         
+    41      0.966127  10 C  s                 2      0.956114   1 C  s         
+    31     -0.875919   6 C  px               11      0.679166   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.911431D+00
+              MO Center=  8.3D-02, -6.9D-02,  3.5D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.045703   2 C  s                45     -2.765394  10 C  s         
+     6     -2.477495   1 C  s                30     -2.310615   6 C  s         
+    11     -1.643777   2 C  s                41      0.985095  10 C  s         
+     2      0.876048   1 C  s                31      0.644646   6 C  px        
+     7     -0.593467   1 C  px               47      0.520209  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.039567D+00
+              MO Center= -5.4D-01,  1.3D-01, -2.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.106976   1 C  s                45     -3.944502  10 C  s         
+    17      2.217936   2 C  py               16      1.627073   2 C  px        
+     2     -1.518780   1 C  s                41      1.468070  10 C  s         
+    18     -0.929539   2 C  pz               32     -0.865298   6 C  py        
+     7      0.771827   1 C  px               47      0.762907  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16151644 y =  -0.23330912 z =   0.10467427
+
+ moments of inertia (a.u.)
+ ------------------
+         212.293514380134         -23.266173759414         -23.567846631202
+         -23.266173759414         250.507872639307          76.260397864471
+         -23.567846631202          76.260397864471         341.485224685969
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.160096     -2.072908     -2.072908      3.985720
+     1   0 1 0      0.051251      3.519784      3.519784     -6.988318
+     1   0 0 1     -0.105336     -1.351546     -1.351546      2.597756
+
+     2   2 0 0    -19.120575    -71.401832    -71.401832    123.683088
+     2   1 1 0      0.341046     -7.187134     -7.187134     14.715314
+     2   1 0 1      0.126175     -7.152012     -7.152012     14.430199
+     2   0 2 0    -19.476165    -60.508170    -60.508170    101.540175
+     2   0 1 1     -0.661183     23.956575     23.956575    -48.574333
+     2   0 0 2    -20.499670    -31.447419    -31.447419     42.395168
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.258580  -1.557241   0.356260    0.002656   0.001751  -0.001749
+   2 C       0.313553  -0.294365   0.245392    0.000593   0.000246   0.002424
+   3 H      -2.937107  -2.041155  -1.564859   -0.003292  -0.001777  -0.004932
+   4 H      -3.675353  -0.269691   1.191640   -0.003322   0.003426   0.000884
+   5 H      -2.175897  -3.300931   1.478988    0.001664  -0.002293   0.001202
+   6 C       2.420992  -1.303425   1.181831    0.002281   0.000869  -0.001939
+   7 H       2.383522  -3.091017   2.183456   -0.003000   0.000613  -0.000401
+   8 H       4.219377  -0.340281   0.943579   -0.000448   0.002713  -0.002861
+   9 H      -0.136245   1.627939  -3.204460   -0.000373  -0.009522  -0.003463
+  10 C       0.370344   2.140944  -1.237506    0.003106   0.000720   0.005887
+  11 H      -1.023477   3.501181  -0.489280   -0.002542   0.002479   0.004163
+  12 H       2.253043   3.010164  -1.217170    0.002677   0.000775   0.000784
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   5 energy=       -156.371708
+ string: running bead                     6
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     83.8
+   Time prior to 1st pass:     83.8
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3719947163 -2.76D+02  4.49D-04  5.53D-04    83.9
+ d= 0,ls=0.0,diis     2   -156.3720672850 -7.26D-05  2.93D-04  1.03D-04    83.9
+ d= 0,ls=0.0,diis     3   -156.3720667896  4.95D-07  1.65D-04  1.05D-04    83.9
+ d= 0,ls=0.0,diis     4   -156.3720802868 -1.35D-05  3.26D-05  5.20D-06    84.0
+ d= 0,ls=0.0,diis     5   -156.3720809895 -7.03D-07  3.67D-06  1.81D-08    84.0
+
+
+         Total DFT energy =     -156.372080989470
+      One electron energy =     -444.756276696507
+           Coulomb energy =      193.638410737247
+    Exchange-Corr. energy =      -24.578409113998
+ Nuclear repulsion energy =      119.324194083788
+
+ Numeric. integr. density =       32.000018665956
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012879D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.2D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985278   2 C  s                11      0.110032   2 C  s         
+    15     -0.095487   2 C  s                30      0.033342   6 C  s         
+     1     -0.027460   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011590D+01
+              MO Center= -1.2D+00, -8.0D-01,  1.7D-01, r^2= 1.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.978348   1 C  s                40     -0.123386  10 C  s         
+     2      0.111818   1 C  s                 6     -0.094211   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011377D+01
+              MO Center=  1.7D-01,  1.1D+00, -6.5D-01, r^2= 1.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.978243  10 C  s                 1      0.122017   1 C  s         
+    41      0.111343  10 C  s                45     -0.092365  10 C  s         
+    10      0.026134   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010120D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.3D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985168   6 C  s                26      0.106544   6 C  s         
+    30     -0.081581   6 C  s                15      0.025803   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.041379D-01
+              MO Center=  1.3D-01, -1.2D-01,  6.1D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.331903   2 C  s                45      0.241581  10 C  s         
+     6      0.232460   1 C  s                30      0.200365   6 C  s         
+    11      0.172193   2 C  s                10     -0.162615   2 C  s         
+    26      0.113875   6 C  s                25     -0.103249   6 C  s         
+    40     -0.101018  10 C  s                41      0.100264  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.886472D-01
+              MO Center= -5.4D-01, -3.8D-02, -1.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.497945   1 C  s                45     -0.422033  10 C  s         
+     1     -0.162944   1 C  s                 2      0.154147   1 C  s         
+    40      0.137623  10 C  s                41     -0.129489  10 C  s         
+    13     -0.102872   2 C  py               23      0.098773   5 H  s         
+    12     -0.095877   2 C  px               19      0.091237   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.782290D-01
+              MO Center=  4.7D-01, -1.4D-01,  1.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.415440   6 C  s                45     -0.344722  10 C  s         
+     6     -0.233668   1 C  s                26      0.171841   6 C  s         
+    25     -0.163211   6 C  s                12      0.154219   2 C  px        
+    40      0.112313  10 C  s                41     -0.107547  10 C  s         
+    34      0.096270   7 H  s                36      0.092647   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.177540D-01
+              MO Center=  4.4D-01, -2.9D-01,  2.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.469304   2 C  s                30     -0.280784   6 C  s         
+    45     -0.194454  10 C  s                 6     -0.188163   1 C  s         
+    27     -0.178207   6 C  px                3      0.144042   1 C  px        
+    43     -0.140806  10 C  py               11      0.138523   2 C  s         
+    10     -0.134630   2 C  s                36     -0.126090   8 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.526151D-01
+              MO Center=  4.8D-01, -3.1D-01,  2.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.228381   6 C  py                3     -0.166757   1 C  px        
+    34     -0.159894   7 H  s                32      0.145730   6 C  py        
+    13      0.144849   2 C  py               36      0.134815   8 H  s         
+    12      0.131922   2 C  px               35     -0.127593   7 H  s         
+    42      0.128054  10 C  px               27      0.121567   6 C  px        
+
+ Vector   10  Occ=2.000000D+00  E=-4.427065D-01
+              MO Center=  1.8D-01, -1.6D-01,  1.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.196246   1 C  py               27      0.196039   6 C  px        
+    42     -0.183400  10 C  px               12     -0.175780   2 C  px        
+    23     -0.152015   5 H  s                51     -0.149504  12 H  s         
+     8      0.140637   1 C  py               30      0.135859   6 C  s         
+    46     -0.135246  10 C  px               43     -0.126418  10 C  py        
+
+ Vector   11  Occ=2.000000D+00  E=-4.305546D-01
+              MO Center= -5.2D-01,  2.4D-01, -3.2D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.218367  10 C  pz                5      0.196962   1 C  pz        
+    48      0.160880  10 C  pz               38     -0.149964   9 H  s         
+     9      0.145615   1 C  pz               39     -0.138340   9 H  s         
+    14      0.132949   2 C  pz               49      0.133531  11 H  s         
+    21      0.131700   4 H  s                43      0.132149  10 C  py        
+
+ Vector   12  Occ=2.000000D+00  E=-3.833106D-01
+              MO Center= -7.8D-01,  1.7D-01, -3.6D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.253090   1 C  pz               44     -0.217084  10 C  pz        
+     9      0.203746   1 C  pz               19     -0.175019   3 H  s         
+    48     -0.175049  10 C  pz               20     -0.162562   3 H  s         
+    21      0.156083   4 H  s                38      0.155733   9 H  s         
+    49     -0.155194  11 H  s                43     -0.145903  10 C  py        
+
+ Vector   13  Occ=2.000000D+00  E=-3.695728D-01
+              MO Center= -2.1D-01, -4.5D-01,  2.0D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.205397   1 C  py               23     -0.193725   5 H  s         
+    24     -0.183270   5 H  s                42      0.183331  10 C  px        
+     8      0.165838   1 C  py               27     -0.163963   6 C  px        
+     5     -0.150148   1 C  pz               46      0.141049  10 C  px        
+     3     -0.140182   1 C  px               36     -0.137873   8 H  s         
+
+ Vector   14  Occ=2.000000D+00  E=-3.632318D-01
+              MO Center=  1.5D-01,  3.3D-01, -1.8D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42     -0.239237  10 C  px               12      0.236301   2 C  px        
+    46     -0.201378  10 C  px                3     -0.189392   1 C  px        
+    27     -0.180155   6 C  px               51     -0.155367  12 H  s         
+    52     -0.150791  12 H  s                16      0.148882   2 C  px        
+     7     -0.145745   1 C  px               50      0.127477  11 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.339594D-01
+              MO Center=  2.6D-01, -2.0D-01,  1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.244064   2 C  py               43     -0.225799  10 C  py        
+     3     -0.187639   1 C  px               47     -0.174703  10 C  py        
+    17      0.168986   2 C  py                4     -0.159237   1 C  py        
+    35      0.156525   7 H  s                28     -0.145433   6 C  py        
+     7     -0.143774   1 C  px               44      0.144103  10 C  pz        
+
+ Vector   16  Occ=2.000000D+00  E=-2.416359D-01
+              MO Center=  5.9D-01, -3.6D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.326939   6 C  pz               29      0.301401   6 C  pz        
+    18      0.271728   2 C  pz               14      0.266067   2 C  pz        
+    32      0.184995   6 C  py               28      0.172316   6 C  py        
+    13      0.147456   2 C  py               17      0.146939   2 C  py        
+    39      0.131431   9 H  s                20      0.126410   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.592465D-02
+              MO Center=  5.2D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.548442   6 C  pz               18      0.524654   2 C  pz        
+    14      0.321010   2 C  pz               32     -0.317217   6 C  py        
+    20      0.306161   3 H  s                17      0.303087   2 C  py        
+    29     -0.292532   6 C  pz               39      0.281504   9 H  s         
+    22     -0.240501   4 H  s                50     -0.230978  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.166666D-01
+              MO Center= -2.1D-01,  3.8D-02, -1.2D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.224709   1 C  s                45      1.203109  10 C  s         
+    52     -0.665425  12 H  s                24     -0.660977   5 H  s         
+    30      0.653838   6 C  s                22     -0.641851   4 H  s         
+    39     -0.622286   9 H  s                50     -0.621566  11 H  s         
+    20     -0.614685   3 H  s                37     -0.532623   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.548591D-01
+              MO Center= -1.6D-01,  1.0D-01, -1.3D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.815610  12 H  s                46     -0.786707  10 C  px        
+    24      0.752823   5 H  s                22     -0.648444   4 H  s         
+    39     -0.647006   9 H  s                50     -0.640422  11 H  s         
+    20     -0.588169   3 H  s                37      0.524922   8 H  s         
+     8      0.508782   1 C  py               30     -0.442179   6 C  s         
+
+ Vector   20  Occ=0.000000D+00  E= 1.661510D-01
+              MO Center=  5.6D-01, -4.7D-01,  3.7D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.978106   7 H  s                37     -0.944593   8 H  s         
+    32      0.665281   6 C  py               24      0.635159   5 H  s         
+     8      0.564330   1 C  py               52     -0.494670  12 H  s         
+    45     -0.450184  10 C  s                 6      0.444998   1 C  s         
+    31      0.411550   6 C  px               46      0.413110  10 C  px        
+
+ Vector   21  Occ=0.000000D+00  E= 1.811692D-01
+              MO Center= -6.7D-01,  1.2D-01, -3.3D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.700135   1 C  s                45     -1.573668  10 C  s         
+    39      0.827802   9 H  s                24     -0.801938   5 H  s         
+    20     -0.783215   3 H  s                22     -0.775908   4 H  s         
+    52      0.716833  12 H  s                50      0.702805  11 H  s         
+     7     -0.286097   1 C  px               47     -0.249963  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.916924D-01
+              MO Center=  6.6D-02, -7.5D-02, -1.8D-01, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.141885   6 C  s                39      0.840368   9 H  s         
+    50     -0.710848  11 H  s                35     -0.700420   7 H  s         
+    37     -0.681929   8 H  s                20      0.666877   3 H  s         
+    48      0.626022  10 C  pz               22     -0.589294   4 H  s         
+    45     -0.516539  10 C  s                 6     -0.499182   1 C  s         
+
+ Vector   23  Occ=0.000000D+00  E= 1.965861D-01
+              MO Center=  2.4D-01, -1.9D-01,  2.9D-01, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.415159   6 C  s                35     -0.878641   7 H  s         
+    37     -0.769434   8 H  s                45     -0.739055  10 C  s         
+    22      0.665727   4 H  s                 9     -0.657939   1 C  pz        
+    50      0.659015  11 H  s                52      0.606763  12 H  s         
+    20     -0.601238   3 H  s                 6     -0.548263   1 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.023575D-01
+              MO Center= -9.4D-01,  2.9D-01, -4.4D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.030650   3 H  s                50      0.983576  11 H  s         
+    22     -0.966719   4 H  s                39     -0.922914   9 H  s         
+     9      0.825120   1 C  pz               48     -0.755556  10 C  pz        
+    47     -0.476184  10 C  py                8      0.435707   1 C  py        
+     7     -0.225501   1 C  px                5      0.219633   1 C  pz        
+
+ Vector   25  Occ=0.000000D+00  E= 2.349780D-01
+              MO Center=  2.9D-01, -1.4D-01,  1.5D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.060019  12 H  s                24      1.026043   5 H  s         
+    46      0.854045  10 C  px               35     -0.775220   7 H  s         
+    37      0.751751   8 H  s                 8      0.617905   1 C  py        
+    22     -0.523601   4 H  s                50      0.515304  11 H  s         
+    32     -0.494615   6 C  py               45      0.493943  10 C  s         
+
+ Vector   26  Occ=0.000000D+00  E= 2.514433D-01
+              MO Center= -2.4D-01, -5.5D-03, -1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.844502   2 C  s                45     -1.096041  10 C  s         
+     6     -1.084267   1 C  s                 7     -0.957573   1 C  px        
+    47      0.954902  10 C  py               30     -0.722488   6 C  s         
+    16     -0.598973   2 C  px                8     -0.555940   1 C  py        
+    48     -0.433417  10 C  pz               18     -0.336718   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.444336D-01
+              MO Center=  2.8D-01, -1.7D-01,  1.1D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.791154   2 C  py               16      1.303361   2 C  px        
+     7      1.280611   1 C  px               32     -1.187427   6 C  py        
+    45     -1.162530  10 C  s                37      1.137418   8 H  s         
+     6      1.112958   1 C  s                47      1.113819  10 C  py        
+    35     -1.098109   7 H  s                18     -0.774551   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.331976D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.3D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.891339   6 C  s                16     -2.555391   2 C  px        
+    31     -2.392197   6 C  px               15     -2.313090   2 C  s         
+    17      1.217062   2 C  py               18     -1.202494   2 C  pz        
+    32      1.129062   6 C  py               33     -1.068500   6 C  pz        
+     8     -0.834477   1 C  py               46      0.811307  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.529487D-01
+              MO Center= -3.8D-01,  8.0D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.605521  10 C  px                8      0.570907   1 C  py        
+    42      0.461591  10 C  px                4     -0.454926   1 C  py        
+    23      0.365200   5 H  s                 9     -0.360735   1 C  pz        
+    51      0.354947  12 H  s                47     -0.313662  10 C  py        
+    27     -0.307962   6 C  px               15     -0.275472   2 C  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.940879D-01
+              MO Center= -3.6D-01, -5.1D-01,  1.5D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.084314   1 C  px                3     -0.700971   1 C  px        
+    16      0.584298   2 C  px               32     -0.586741   6 C  py        
+    46     -0.455478  10 C  px               31     -0.432806   6 C  px        
+    48     -0.352986  10 C  pz               47      0.348425  10 C  py        
+     6      0.339026   1 C  s                27      0.303242   6 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.037689D-01
+              MO Center=  3.9D-01, -1.5D-01,  8.5D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.682211  10 C  py               29     -0.601639   6 C  pz        
+     9      0.540222   1 C  pz               33      0.531521   6 C  pz        
+    14     -0.421700   2 C  pz               43     -0.393503  10 C  py        
+    17      0.285728   2 C  py               16     -0.280097   2 C  px        
+     5     -0.271482   1 C  pz               49     -0.267642  11 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.129361D-01
+              MO Center=  2.0D-01,  3.1D-01, -1.1D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.797481  10 C  py               16      0.742341   2 C  px        
+    48      0.665787  10 C  pz               15     -0.628809   2 C  s         
+     8      0.586731   1 C  py               43      0.547364  10 C  py        
+     7      0.488833   1 C  px               44     -0.469429  10 C  pz        
+    18      0.459461   2 C  pz               30     -0.460695   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.716588D-01
+              MO Center= -3.5D-01,  9.3D-02, -1.2D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.903701  10 C  pz                9      0.831500   1 C  pz        
+     8      0.554788   1 C  py               44      0.555164  10 C  pz        
+    47     -0.544815  10 C  py                5     -0.499261   1 C  pz        
+    19      0.338765   3 H  s                 4     -0.320049   1 C  py        
+    21     -0.321167   4 H  s                38     -0.312799   9 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.152958D-01
+              MO Center=  7.0D-01, -3.1D-01,  3.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.802337   6 C  pz               29     -0.688731   6 C  pz        
+    32      0.498152   6 C  py               17     -0.437209   2 C  py        
+    28     -0.433137   6 C  py               14      0.397183   2 C  pz        
+    18     -0.380364   2 C  pz               48     -0.321512  10 C  pz        
+    13      0.287168   2 C  py               38     -0.268623   9 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.422436D-01
+              MO Center=  1.6D-01, -1.1D-01,  7.3D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.877809   2 C  py               16      0.762023   2 C  px        
+    47      0.716636  10 C  py               13     -0.625811   2 C  py        
+     8      0.553659   1 C  py                7      0.512427   1 C  px        
+    48     -0.478018  10 C  pz               34      0.419111   7 H  s         
+    51     -0.383945  12 H  s                23      0.367549   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.480409D-01
+              MO Center=  1.1D+00, -5.8D-01,  5.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.665934   8 H  s                30     -0.592749   6 C  s         
+     7     -0.585693   1 C  px               31     -0.519916   6 C  px        
+    34      0.521913   7 H  s                12      0.516455   2 C  px        
+    27      0.459849   6 C  px               46     -0.399161  10 C  px        
+    17     -0.374391   2 C  py               33     -0.301580   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.937803D-01
+              MO Center= -1.2D-01, -1.2D-01,  6.1D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.497758   2 C  px               18      1.311180   2 C  pz        
+    30     -1.302078   6 C  s                46     -0.970412  10 C  px        
+     9     -0.934045   1 C  pz               45      0.791336  10 C  s         
+     6      0.699006   1 C  s                17     -0.689368   2 C  py        
+    24      0.550727   5 H  s                52      0.548847  12 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.289842D-01
+              MO Center= -1.8D-01, -4.3D-02, -7.3D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.099265  10 C  pz                8      1.037064   1 C  py        
+     9      0.988484   1 C  pz               17     -0.953564   2 C  py        
+    18     -0.856573   2 C  pz               16      0.812325   2 C  px        
+    47      0.725410  10 C  py               22     -0.661935   4 H  s         
+    50     -0.635145  11 H  s                46     -0.601788  10 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 9.653484D-01
+              MO Center= -6.1D-01,  1.7D-01, -3.4D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.994168   2 C  px               30     -0.782939   6 C  s         
+    46     -0.562502  10 C  px               18      0.510997   2 C  pz        
+    38      0.513549   9 H  s                19      0.508275   3 H  s         
+    21      0.482887   4 H  s                49      0.468491  11 H  s         
+    20     -0.435869   3 H  s                 8      0.421756   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.910642D-01
+              MO Center=  7.7D-02, -4.4D-02, -2.4D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.358616  10 C  px               17     -1.048710   2 C  py        
+     8      0.858304   1 C  py               52     -0.826675  12 H  s         
+    16     -0.784072   2 C  px                9     -0.763152   1 C  pz        
+    24      0.763084   5 H  s                 6     -0.703647   1 C  s         
+    37     -0.687599   8 H  s                 7     -0.679713   1 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.038677D+00
+              MO Center= -7.4D-01,  1.3D-01, -3.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.739124   2 C  pz               20      0.728176   3 H  s         
+    19     -0.616833   3 H  s                39      0.588371   9 H  s         
+    22     -0.584622   4 H  s                50     -0.573279  11 H  s         
+    21      0.557626   4 H  s                49      0.534109  11 H  s         
+    38     -0.530772   9 H  s                14     -0.401133   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.052187D+00
+              MO Center=  9.3D-01, -5.4D-01,  5.2D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.477374   6 C  py               35      1.324751   7 H  s         
+    37     -1.314640   8 H  s                31      0.964981   6 C  px        
+    28     -0.728923   6 C  py               46     -0.717136  10 C  px        
+    33     -0.619297   6 C  pz               22      0.556731   4 H  s         
+     8     -0.520787   1 C  py               27     -0.483911   6 C  px        
+
+ Vector   43  Occ=0.000000D+00  E= 1.074372D+00
+              MO Center= -9.0D-01,  4.1D-01, -6.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.044450   9 H  s                20      0.961261   3 H  s         
+    50      0.919855  11 H  s                22     -0.879563   4 H  s         
+    38      0.657290   9 H  s                49     -0.575011  11 H  s         
+    19     -0.569645   3 H  s                 9      0.566564   1 C  pz        
+    48     -0.559547  10 C  pz               21      0.533578   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.089181D+00
+              MO Center= -2.5D-01, -4.1D-01,  1.8D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.888667   5 H  s                24     -0.713524   5 H  s         
+    51     -0.664494  12 H  s                17     -0.605390   2 C  py        
+    32     -0.536860   6 C  py               46      0.484433  10 C  px        
+     7     -0.468306   1 C  px               31     -0.442056   6 C  px        
+    52      0.442245  12 H  s                16     -0.407817   2 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110027D+00
+              MO Center=  4.4D-01,  4.0D-02,  3.2D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.954650  12 H  s                24      0.902101   5 H  s         
+    51     -0.844059  12 H  s                23     -0.655261   5 H  s         
+    35     -0.612009   7 H  s                37     -0.614374   8 H  s         
+    31      0.580772   6 C  px               30      0.439240   6 C  s         
+     6     -0.418251   1 C  s                27     -0.380716   6 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.141696D+00
+              MO Center= -6.3D-01,  3.8D-01, -4.0D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.877788  12 H  s                47     -0.829146  10 C  py        
+     8     -0.791764   1 C  py               24     -0.738687   5 H  s         
+    46     -0.686580  10 C  px                6      0.583124   1 C  s         
+    45     -0.546927  10 C  s                50      0.522155  11 H  s         
+    49     -0.513175  11 H  s                38     -0.504674   9 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.162408D+00
+              MO Center=  2.4D-01, -2.5D-01,  2.2D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.748420   2 C  px               30     -1.675253   6 C  s         
+    31      1.459444   6 C  px               17     -1.377988   2 C  py        
+    18      1.323192   2 C  pz               35     -0.755182   7 H  s         
+    37     -0.729175   8 H  s                45      0.725395  10 C  s         
+    15      0.705490   2 C  s                12     -0.669511   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.422685D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.283396   6 C  s                26     -1.246050   6 C  s         
+    11     -0.936704   2 C  s                15      0.891456   2 C  s         
+    16     -0.811717   2 C  px               37     -0.618004   8 H  s         
+    35     -0.596258   7 H  s                 2     -0.544295   1 C  s         
+    41     -0.543048  10 C  s                45      0.545390  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.521424D+00
+              MO Center=  6.6D-01, -4.3D-01,  3.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.072457   2 C  py               32     -2.256287   6 C  py        
+    16      2.209849   2 C  px               31     -1.474299   6 C  px        
+    45     -1.477640  10 C  s                18     -1.333586   2 C  pz        
+     6      1.288380   1 C  s                33      1.014950   6 C  pz        
+     7      0.843652   1 C  px               35     -0.798785   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.745082D+00
+              MO Center=  4.4D-01, -2.6D-01,  1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.715097   6 C  s                 6     -2.059413   1 C  s         
+    45     -1.812289  10 C  s                16     -1.797115   2 C  px        
+    15     -1.710983   2 C  s                26     -1.308481   6 C  s         
+    41      0.962646  10 C  s                 2      0.953281   1 C  s         
+    31     -0.894155   6 C  px               11      0.682831   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.912217D+00
+              MO Center=  7.2D-02, -8.1D-02,  3.4D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.032722   2 C  s                45     -2.732931  10 C  s         
+     6     -2.523718   1 C  s                30     -2.295593   6 C  s         
+    11     -1.640720   2 C  s                41      0.974899  10 C  s         
+     2      0.894791   1 C  s                31      0.642152   6 C  px        
+     7     -0.600477   1 C  px               47      0.510803  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.038889D+00
+              MO Center= -5.3D-01,  1.4D-01, -2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.085105   1 C  s                45     -3.974831  10 C  s         
+    17      2.234463   2 C  py               16      1.622778   2 C  px        
+     2     -1.509988   1 C  s                41      1.474811  10 C  s         
+    18     -0.946274   2 C  pz               32     -0.875190   6 C  py        
+     7      0.768789   1 C  px               47      0.766233  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16194676 y =  -0.23425606 z =   0.09938004
+
+ moments of inertia (a.u.)
+ ------------------
+         213.118885430803         -23.377110676745         -23.825784062339
+         -23.377110676745         250.675521638403          76.712508383828
+         -23.825784062339          76.712508383828         341.443011889867
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.160922     -2.074691     -2.074691      3.988459
+     1   0 1 0      0.055270      3.528975      3.528975     -7.002680
+     1   0 0 1     -0.099519     -1.279050     -1.279050      2.458582
+
+     2   2 0 0    -19.120786    -71.297799    -71.297799    123.474813
+     2   1 1 0      0.341644     -7.218160     -7.218160     14.777965
+     2   1 0 1      0.144244     -7.225033     -7.225033     14.594311
+     2   0 2 0    -19.482585    -60.619121    -60.619121    101.755657
+     2   0 1 1     -0.681317     24.085312     24.085312    -48.851941
+     2   0 0 2    -20.482510    -31.601129    -31.601129     42.719749
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.255085  -1.561957   0.353486    0.002873   0.001750  -0.001620
+   2 C       0.317089  -0.299696   0.228344    0.000864  -0.000002   0.002194
+   3 H      -2.951981  -2.031359  -1.564221   -0.003211  -0.001691  -0.004890
+   4 H      -3.662257  -0.278412   1.212974   -0.003415   0.003460   0.001177
+   5 H      -2.166441  -3.313574   1.465081    0.001496  -0.002564   0.001384
+   6 C       2.419498  -1.301431   1.185084    0.002230   0.000890  -0.001498
+   7 H       2.375547  -3.085668   2.193355   -0.002902   0.000437  -0.000389
+   8 H       4.220546  -0.340591   0.960303   -0.000388   0.002516  -0.002555
+   9 H      -0.177945   1.667509  -3.214097   -0.001059  -0.008231  -0.004205
+  10 C       0.368396   2.142510  -1.247233    0.003338   0.000476   0.005759
+  11 H      -1.006687   3.505267  -0.467774   -0.002805   0.002333   0.003819
+  12 H       2.258287   2.997591  -1.245121    0.002979   0.000626   0.000825
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   6 energy=       -156.372081
+ string: running bead                     7
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     84.3
+   Time prior to 1st pass:     84.3
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3723940260 -2.76D+02  3.98D-04  4.51D-04    84.3
+ d= 0,ls=0.0,diis     2   -156.3724555586 -6.15D-05  2.60D-04  7.90D-05    84.4
+ d= 0,ls=0.0,diis     3   -156.3724540391  1.52D-06  1.49D-04  8.93D-05    84.4
+ d= 0,ls=0.0,diis     4   -156.3724655559 -1.15D-05  2.82D-05  3.68D-06    84.4
+ d= 0,ls=0.0,diis     5   -156.3724660549 -4.99D-07  3.49D-06  1.63D-08    84.5
+
+
+         Total DFT energy =     -156.372466054938
+      One electron energy =     -444.639252735167
+           Coulomb energy =      193.579436493763
+    Exchange-Corr. energy =      -24.577799803491
+ Nuclear repulsion energy =      119.265149989958
+
+ Numeric. integr. density =       32.000023856471
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012910D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.1D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985314   2 C  s                11      0.110004   2 C  s         
+    15     -0.095325   2 C  s                30      0.033298   6 C  s         
+     1     -0.026259   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011566D+01
+              MO Center= -1.2D+00, -7.8D-01,  1.7D-01, r^2= 1.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.974657   1 C  s                40     -0.150149  10 C  s         
+     2      0.111456   1 C  s                 6     -0.094050   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011391D+01
+              MO Center=  1.6D-01,  1.1D+00, -6.5D-01, r^2= 1.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.974498  10 C  s                 1      0.148820   1 C  s         
+    41      0.110838  10 C  s                45     -0.091787  10 C  s         
+    10      0.026429   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010139D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.3D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985164   6 C  s                26      0.106528   6 C  s         
+    30     -0.081501   6 C  s                15      0.025734   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.037196D-01
+              MO Center=  1.3D-01, -1.3D-01,  6.0D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.332011   2 C  s                45      0.240905  10 C  s         
+     6      0.233505   1 C  s                30      0.200702   6 C  s         
+    11      0.172222   2 C  s                10     -0.162553   2 C  s         
+    26      0.114058   6 C  s                25     -0.103415   6 C  s         
+    40     -0.100609  10 C  s                41      0.099876  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.886472D-01
+              MO Center= -5.2D-01, -6.8D-03, -1.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.491255   1 C  s                45     -0.430622  10 C  s         
+     1     -0.160789   1 C  s                 2      0.152089   1 C  s         
+    40      0.140524  10 C  s                41     -0.132341  10 C  s         
+    13     -0.104749   2 C  py               23      0.097739   5 H  s         
+    12     -0.091970   2 C  px               19      0.089936   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.782281D-01
+              MO Center=  4.5D-01, -1.6D-01,  1.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.416090   6 C  s                45     -0.334859  10 C  s         
+     6     -0.246313   1 C  s                26      0.172071   6 C  s         
+    25     -0.163386   6 C  s                12      0.156016   2 C  px        
+    40      0.109174  10 C  s                41     -0.104633  10 C  s         
+    34      0.096029   7 H  s                36      0.093170   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.180905D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.468522   2 C  s                30     -0.281236   6 C  s         
+    45     -0.193174  10 C  s                 6     -0.187817   1 C  s         
+    27     -0.177987   6 C  px                3      0.143051   1 C  px        
+    43     -0.140560  10 C  py               11      0.138638   2 C  s         
+    10     -0.134657   2 C  s                36     -0.126246   8 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.525295D-01
+              MO Center=  4.8D-01, -3.0D-01,  2.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.226327   6 C  py                3     -0.167817   1 C  px        
+    34     -0.157809   7 H  s                13      0.147513   2 C  py        
+    32      0.144745   6 C  py               36      0.136202   8 H  s         
+    12      0.129215   2 C  px               42      0.126862  10 C  px        
+    27      0.125548   6 C  px               35     -0.126137   7 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.426488D-01
+              MO Center=  1.8D-01, -1.6D-01,  9.9D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.196424   1 C  py               27      0.194158   6 C  px        
+    42     -0.185048  10 C  px               12     -0.178498   2 C  px        
+    23     -0.151931   5 H  s                51     -0.149706  12 H  s         
+     8      0.140775   1 C  py               46     -0.136461  10 C  px        
+    30      0.134120   6 C  s                43     -0.124295  10 C  py        
+
+ Vector   11  Occ=2.000000D+00  E=-4.300851D-01
+              MO Center= -5.4D-01,  2.3D-01, -3.2D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.217110  10 C  pz                5      0.200916   1 C  pz        
+    48      0.160186  10 C  pz                9      0.148579   1 C  pz        
+    38     -0.146789   9 H  s                39     -0.135695   9 H  s         
+    49      0.134592  11 H  s                14      0.133844   2 C  pz        
+    21      0.132936   4 H  s                19     -0.130972   3 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.832098D-01
+              MO Center= -7.8D-01,  1.9D-01, -3.6D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.249230   1 C  pz               44     -0.221887  10 C  pz        
+     9      0.200580   1 C  pz               48     -0.178842  10 C  pz        
+    19     -0.171674   3 H  s                20     -0.158979   3 H  s         
+    21      0.157830   4 H  s                38      0.156707   9 H  s         
+    49     -0.156951  11 H  s                22      0.144543   4 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.694097D-01
+              MO Center= -1.7D-01, -4.0D-01,  1.7D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.204385   1 C  py               42      0.195241  10 C  px        
+    23     -0.191739   5 H  s                24     -0.181597   5 H  s         
+     8      0.164395   1 C  py               27     -0.153726   6 C  px        
+    46      0.151103  10 C  px                5     -0.149190   1 C  pz        
+    51      0.141545  12 H  s                36     -0.135123   8 H  s         
+
+ Vector   14  Occ=2.000000D+00  E=-3.636285D-01
+              MO Center=  1.2D-01,  2.7D-01, -1.6D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.236324   2 C  px               42     -0.229372  10 C  px        
+     3     -0.193174   1 C  px               46     -0.193629  10 C  px        
+    27     -0.185858   6 C  px                7     -0.148875   1 C  px        
+    16      0.148983   2 C  px               51     -0.146712  12 H  s         
+    52     -0.141754  12 H  s                39      0.123318   9 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.340513D-01
+              MO Center=  2.6D-01, -2.0D-01,  1.3D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.241099   2 C  py               43     -0.226183  10 C  py        
+     3     -0.191216   1 C  px               47     -0.175383  10 C  py        
+    17      0.166968   2 C  py                4     -0.157895   1 C  py        
+    35      0.155283   7 H  s                 7     -0.146486   1 C  px        
+    28     -0.144358   6 C  py               37     -0.143311   8 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.417304D-01
+              MO Center=  5.9D-01, -3.6D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.325428   6 C  pz               29      0.300127   6 C  pz        
+    18      0.269698   2 C  pz               14      0.265121   2 C  pz        
+    32      0.186375   6 C  py               28      0.173228   6 C  py        
+    13      0.149381   2 C  py               17      0.149341   2 C  py        
+    39      0.130165   9 H  s                20      0.126004   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.585389D-02
+              MO Center=  5.2D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.547051   6 C  pz               18      0.524152   2 C  pz        
+    14      0.320161   2 C  pz               32     -0.318473   6 C  py        
+    17      0.304575   2 C  py               20      0.295356   3 H  s         
+    29     -0.292390   6 C  pz               39      0.276018   9 H  s         
+    22     -0.247102   4 H  s                50     -0.239208  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.169914D-01
+              MO Center= -2.1D-01,  3.1D-02, -1.2D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.224741   1 C  s                45      1.207201  10 C  s         
+    52     -0.670938  12 H  s                24     -0.667107   5 H  s         
+    30      0.655606   6 C  s                22     -0.635817   4 H  s         
+    39     -0.621012   9 H  s                50     -0.619727  11 H  s         
+    20     -0.615714   3 H  s                37     -0.530934   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.551688D-01
+              MO Center= -1.8D-01,  8.7D-02, -1.3D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.808036  12 H  s                46     -0.786695  10 C  px        
+    24      0.755872   5 H  s                22     -0.650609   4 H  s         
+    39     -0.649016   9 H  s                50     -0.640448  11 H  s         
+    20     -0.606326   3 H  s                 8      0.515000   1 C  py        
+    37      0.510389   8 H  s                 7     -0.432926   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.659200D-01
+              MO Center=  5.7D-01, -4.5D-01,  3.6D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.970840   7 H  s                37     -0.948874   8 H  s         
+    32      0.660232   6 C  py               24      0.613886   5 H  s         
+     8      0.552012   1 C  py               52     -0.500186  12 H  s         
+    45     -0.466627  10 C  s                 6      0.461285   1 C  s         
+    31      0.419055   6 C  px               46      0.419337  10 C  px        
+
+ Vector   21  Occ=0.000000D+00  E= 1.812139D-01
+              MO Center= -6.5D-01,  1.3D-01, -3.2D-01, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.687698   1 C  s                45     -1.583383  10 C  s         
+    39      0.813534   9 H  s                24     -0.806997   5 H  s         
+    20     -0.774428   3 H  s                22     -0.771336   4 H  s         
+    52      0.731269  12 H  s                50      0.715277  11 H  s         
+     7     -0.289407   1 C  px               47     -0.264766  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.926127D-01
+              MO Center=  1.4D-01, -1.2D-01, -1.4D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.213020   6 C  s                39      0.813860   9 H  s         
+    35     -0.740093   7 H  s                37     -0.715685   8 H  s         
+    50     -0.677434  11 H  s                20      0.651525   3 H  s         
+    48      0.604479  10 C  pz               22     -0.565407   4 H  s         
+    45     -0.548749  10 C  s                 6     -0.527310   1 C  s         
+
+ Vector   23  Occ=0.000000D+00  E= 1.961343D-01
+              MO Center=  1.8D-01, -1.3D-01,  2.4D-01, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.363998   6 C  s                35     -0.842271   7 H  s         
+    37     -0.750438   8 H  s                45     -0.697201  10 C  s         
+    50      0.700207  11 H  s                22      0.682196   4 H  s         
+     9     -0.665954   1 C  pz               20     -0.607073   3 H  s         
+    48     -0.577661  10 C  pz               52      0.578376  12 H  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.021712D-01
+              MO Center= -9.6D-01,  2.8D-01, -4.4D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.031869   3 H  s                22     -0.982844   4 H  s         
+    50      0.973645  11 H  s                39     -0.924299   9 H  s         
+     9      0.828229   1 C  pz               48     -0.755533  10 C  pz        
+    47     -0.467111  10 C  py                8      0.450772   1 C  py        
+     5      0.219894   1 C  pz                7     -0.215481   1 C  px        
+
+ Vector   25  Occ=0.000000D+00  E= 2.349892D-01
+              MO Center=  2.8D-01, -1.5D-01,  1.4D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.060327  12 H  s                24      1.028746   5 H  s         
+    46      0.859282  10 C  px               35     -0.769719   7 H  s         
+    37      0.755638   8 H  s                 8      0.606980   1 C  py        
+    22     -0.511855   4 H  s                50      0.505839  11 H  s         
+    32     -0.495458   6 C  py                7     -0.487480   1 C  px        
+
+ Vector   26  Occ=0.000000D+00  E= 2.506659D-01
+              MO Center= -2.4D-01,  2.0D-03, -1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.841773   2 C  s                45     -1.098156  10 C  s         
+     6     -1.080146   1 C  s                47      0.952253  10 C  py        
+     7     -0.943385   1 C  px               30     -0.717844   6 C  s         
+    16     -0.597478   2 C  px                8     -0.567658   1 C  py        
+    48     -0.449998  10 C  pz               18     -0.325719   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.443669D-01
+              MO Center=  2.8D-01, -1.7D-01,  1.2D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.795415   2 C  py               16      1.292434   2 C  px        
+     7      1.284003   1 C  px               32     -1.179366   6 C  py        
+    45     -1.154697  10 C  s                37      1.131385   8 H  s         
+     6      1.113862   1 C  s                47      1.111193  10 C  py        
+    35     -1.100859   7 H  s                18     -0.779149   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.337852D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.883517   6 C  s                16     -2.547777   2 C  px        
+    31     -2.386752   6 C  px               15     -2.318240   2 C  s         
+    18     -1.216912   2 C  pz               17      1.209225   2 C  py        
+    32      1.123044   6 C  py               33     -1.096450   6 C  pz        
+     8     -0.831541   1 C  py               46      0.809946  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.525143D-01
+              MO Center= -3.8D-01,  8.1D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.611766  10 C  px                8      0.574032   1 C  py        
+    42      0.463886  10 C  px                4     -0.456204   1 C  py        
+    23      0.364520   5 H  s                 9     -0.359889   1 C  pz        
+    51      0.355760  12 H  s                27     -0.304232   6 C  px        
+    47     -0.304309  10 C  py                5      0.273457   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.944051D-01
+              MO Center= -3.0D-01, -4.3D-01,  1.3D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.055261   1 C  px                3     -0.678581   1 C  px        
+    32     -0.592991   6 C  py               16      0.530281   2 C  px        
+    46     -0.447675  10 C  px               31     -0.438093   6 C  px        
+    47      0.419455  10 C  py               48     -0.368817  10 C  pz        
+     6      0.316850   1 C  s                34     -0.294681   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.036247D-01
+              MO Center=  3.8D-01, -2.1D-01,  1.1D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.607614  10 C  py               29      0.595812   6 C  pz        
+     9     -0.536658   1 C  pz               33     -0.521168   6 C  pz        
+    14      0.434889   2 C  pz               43      0.348193  10 C  py        
+    48     -0.278902  10 C  pz               13      0.275499   2 C  py        
+     5      0.273154   1 C  pz               16      0.259032   2 C  px        
+
+ Vector   32  Occ=0.000000D+00  E= 7.118009D-01
+              MO Center=  1.5D-01,  2.9D-01, -1.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.825140  10 C  py               16      0.782082   2 C  px        
+    15     -0.654044   2 C  s                48      0.645339  10 C  pz        
+     8      0.590994   1 C  py               43      0.558298  10 C  py        
+     7      0.538455   1 C  px               30     -0.479853   6 C  s         
+    18      0.469118   2 C  pz               44     -0.453172  10 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.716012D-01
+              MO Center= -3.5D-01,  8.7D-02, -1.3D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.901361  10 C  pz                9      0.846062   1 C  pz        
+     8      0.547732   1 C  py               44      0.547899  10 C  pz        
+    47     -0.539248  10 C  py                5     -0.504923   1 C  pz        
+    19      0.334885   3 H  s                21     -0.322523   4 H  s         
+     4     -0.317019   1 C  py               38     -0.312285   9 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.149465D-01
+              MO Center=  7.1D-01, -3.4D-01,  3.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.815165   6 C  pz               29     -0.700158   6 C  pz        
+    32      0.494794   6 C  py               28     -0.429486   6 C  py        
+    18     -0.422629   2 C  pz               14      0.407675   2 C  pz        
+    17     -0.400960   2 C  py               48     -0.288557  10 C  pz        
+    13      0.280923   2 C  py               38     -0.265551   9 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.422588D-01
+              MO Center=  8.6D-02, -9.0D-02,  3.5D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.925175   2 C  py               16      0.755772   2 C  px        
+    47      0.740452  10 C  py               13     -0.625492   2 C  py        
+     7      0.575237   1 C  px                8      0.548955   1 C  py        
+    48     -0.472126  10 C  pz               51     -0.392671  12 H  s         
+    23      0.381246   5 H  s                34      0.372245   7 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.477398D-01
+              MO Center=  1.2D+00, -6.3D-01,  5.9D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.670387   8 H  s                30     -0.607835   6 C  s         
+    34      0.559384   7 H  s                31     -0.546925   6 C  px        
+     7     -0.536514   1 C  px               12      0.486293   2 C  px        
+    27      0.470476   6 C  px               46     -0.390479  10 C  px        
+    33     -0.302244   6 C  pz               17     -0.293350   2 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.957035D-01
+              MO Center= -1.2D-01, -9.8D-02,  3.1D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.588703   2 C  px               30     -1.360503   6 C  s         
+    18      1.226286   2 C  pz               46     -1.029086  10 C  px        
+     9     -0.872956   1 C  pz               45      0.798505  10 C  s         
+    17     -0.741050   2 C  py                6      0.723401   1 C  s         
+     8      0.624047   1 C  py               24      0.573180   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.287334D-01
+              MO Center= -1.7D-01, -4.2D-02, -7.4D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.134595  10 C  pz                9      1.060378   1 C  pz        
+     8      0.974471   1 C  py               18     -0.957118   2 C  pz        
+    17     -0.900671   2 C  py               47      0.734689  10 C  py        
+    16      0.692025   2 C  px               22     -0.640105   4 H  s         
+    50     -0.618030  11 H  s                46     -0.529360  10 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 9.653299D-01
+              MO Center= -6.0D-01,  1.8D-01, -3.3D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.992152   2 C  px               30     -0.776408   6 C  s         
+    46     -0.562912  10 C  px               38      0.509957   9 H  s         
+    19      0.502879   3 H  s                18      0.491842   2 C  pz        
+    21      0.485040   4 H  s                49      0.474499  11 H  s         
+     8      0.418725   1 C  py               20     -0.420230   3 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.912554D-01
+              MO Center=  6.7D-02, -6.5D-02, -1.1D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.348390  10 C  px               17     -1.053903   2 C  py        
+     8      0.879732   1 C  py               52     -0.813601  12 H  s         
+    24      0.769846   5 H  s                16     -0.761887   2 C  px        
+     9     -0.749378   1 C  pz                6     -0.696237   1 C  s         
+     7     -0.687466   1 C  px               37     -0.685713   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.039278D+00
+              MO Center= -7.5D-01,  1.6D-01, -3.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.731902   2 C  pz               20      0.709905   3 H  s         
+    19     -0.608458   3 H  s                22     -0.601112   4 H  s         
+    39      0.595638   9 H  s                50     -0.588399  11 H  s         
+    21      0.562485   4 H  s                49      0.542326  11 H  s         
+    38     -0.538491   9 H  s                14     -0.400563   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.052096D+00
+              MO Center=  9.5D-01, -5.5D-01,  5.2D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.479619   6 C  py               35      1.330239   7 H  s         
+    37     -1.321681   8 H  s                31      0.977293   6 C  px        
+    28     -0.730863   6 C  py               46     -0.713051  10 C  px        
+    33     -0.626586   6 C  pz                8     -0.513877   1 C  py        
+    22      0.512998   4 H  s                27     -0.489897   6 C  px        
+
+ Vector   43  Occ=0.000000D+00  E= 1.074067D+00
+              MO Center= -9.4D-01,  4.2D-01, -6.1D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.023865   9 H  s                20      0.960453   3 H  s         
+    50      0.935946  11 H  s                22     -0.901270   4 H  s         
+    38      0.640572   9 H  s                49     -0.581705  11 H  s         
+     9      0.571326   1 C  pz               19     -0.573623   3 H  s         
+    48     -0.567214  10 C  pz               21      0.547383   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.088692D+00
+              MO Center= -2.1D-01, -3.5D-01,  1.4D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.867901   5 H  s                24     -0.688197   5 H  s         
+    51     -0.688500  12 H  s                17     -0.601770   2 C  py        
+    32     -0.541801   6 C  py               46      0.477845  10 C  px        
+    52      0.473107  12 H  s                 7     -0.456668   1 C  px        
+    31     -0.430896   6 C  px               16     -0.403439   2 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.109430D+00
+              MO Center=  4.2D-01, -6.4D-03,  5.1D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.962283  12 H  s                24      0.908208   5 H  s         
+    51     -0.831916  12 H  s                23     -0.677880   5 H  s         
+    37     -0.619295   8 H  s                35     -0.610836   7 H  s         
+    31      0.594324   6 C  px               30      0.431497   6 C  s         
+     6     -0.395228   1 C  s                27     -0.386215   6 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.141160D+00
+              MO Center= -6.6D-01,  3.5D-01, -3.9D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.861339  12 H  s                 8      0.807414   1 C  py        
+    47      0.799953  10 C  py               24      0.757975   5 H  s         
+    46      0.680880  10 C  px                6     -0.575346   1 C  s         
+    45      0.554291  10 C  s                49      0.506799  11 H  s         
+    50     -0.506502  11 H  s                38      0.500316   9 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.163041D+00
+              MO Center=  2.5D-01, -2.5D-01,  2.0D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.752125   2 C  px               30     -1.676016   6 C  s         
+    31      1.452705   6 C  px               17     -1.365473   2 C  py        
+    18      1.340709   2 C  pz               35     -0.753332   7 H  s         
+    37     -0.734797   8 H  s                15      0.712539   2 C  s         
+    45      0.708960  10 C  s                12     -0.670316   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.422267D+00
+              MO Center=  4.8D-01, -3.1D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.279227   6 C  s                26     -1.245425   6 C  s         
+    11     -0.936735   2 C  s                15      0.894328   2 C  s         
+    16     -0.802471   2 C  px               37     -0.615928   8 H  s         
+    35     -0.598905   7 H  s                 2     -0.543551   1 C  s         
+    41     -0.543428  10 C  s                45      0.539392  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.521277D+00
+              MO Center=  6.6D-01, -4.2D-01,  3.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.079148   2 C  py               32     -2.243147   6 C  py        
+    16      2.198739   2 C  px               31     -1.483719   6 C  px        
+    45     -1.451666  10 C  s                18     -1.340355   2 C  pz        
+     6      1.301845   1 C  s                33      1.005615   6 C  pz        
+     7      0.849554   1 C  px               35     -0.786898   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.744292D+00
+              MO Center=  4.4D-01, -2.6D-01,  1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.725561   6 C  s                 6     -2.024508   1 C  s         
+    45     -1.830568  10 C  s                16     -1.767855   2 C  px        
+    15     -1.729123   2 C  s                26     -1.311497   6 C  s         
+    41      0.958314  10 C  s                 2      0.950338   1 C  s         
+    31     -0.913960   6 C  px               18     -0.717102   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.912767D+00
+              MO Center=  6.0D-02, -9.1D-02,  3.0D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.013658   2 C  s                45     -2.707291  10 C  s         
+     6     -2.568239   1 C  s                30     -2.273432   6 C  s         
+    11     -1.636895   2 C  s                41      0.966808  10 C  s         
+     2      0.913054   1 C  s                31      0.633919   6 C  px        
+     7     -0.606244   1 C  px               26      0.503064   6 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.037651D+00
+              MO Center= -5.3D-01,  1.4D-01, -2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.066181   1 C  s                45     -3.999923  10 C  s         
+    17      2.246549   2 C  py               16      1.613366   2 C  px        
+     2     -1.502357   1 C  s                41      1.480509  10 C  s         
+    18     -0.961543   2 C  pz               32     -0.880650   6 C  py        
+     7      0.765125   1 C  px               47      0.764446  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16211531 y =  -0.23555545 z =   0.09284964
+
+ moments of inertia (a.u.)
+ ------------------
+         214.132570409017         -23.453705071334         -24.056055151766
+         -23.453705071334         250.833257818104          77.285488687515
+         -24.056055151766          77.285488687515         341.428179921276
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.161427     -2.074563     -2.074563      3.987699
+     1   0 1 0      0.059852      3.543475      3.543475     -7.027097
+     1   0 0 1     -0.094147     -1.187706     -1.187706      2.281264
+
+     2   2 0 0    -19.122430    -71.165178    -71.165178    123.207927
+     2   1 1 0      0.338341     -7.238368     -7.238368     14.815078
+     2   1 0 1      0.162658     -7.287480     -7.287480     14.737619
+     2   0 2 0    -19.481644    -60.767701    -60.767701    102.053759
+     2   0 1 1     -0.706385     24.247494     24.247494    -49.201374
+     2   0 0 2    -20.459725    -31.770455    -31.770455     43.081184
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.251226  -1.567981   0.350880    0.002656   0.001556  -0.001358
+   2 C       0.320384  -0.305027   0.209882    0.001083  -0.000161   0.001856
+   3 H      -2.964423  -2.022298  -1.562542   -0.002864  -0.001467  -0.004498
+   4 H      -3.647843  -0.289854   1.233961   -0.003202   0.003220   0.001310
+   5 H      -2.155708  -3.326563   1.450704    0.001291  -0.002558   0.001407
+   6 C       2.417510  -1.299965   1.187224    0.002004   0.000748  -0.000994
+   7 H       2.369851  -3.080884   2.202316   -0.002562   0.000231  -0.000339
+   8 H       4.222056  -0.342884   0.977233   -0.000297   0.002195  -0.002141
+   9 H      -0.216189   1.710418  -3.224545   -0.001410  -0.006568  -0.004272
+  10 C       0.364946   2.144297  -1.259787    0.003045   0.000192   0.004911
+  11 H      -0.989917   3.509514  -0.450663   -0.002759   0.002111   0.003323
+  12 H       2.260187   2.987517  -1.274398    0.003014   0.000501   0.000796
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   7 energy=       -156.372466
+ string: running bead                     8
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     84.7
+   Time prior to 1st pass:     84.7
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3727746908 -2.76D+02  3.28D-04  3.14D-04    84.8
+ d= 0,ls=0.0,diis     2   -156.3728220812 -4.74D-05  2.05D-04  4.60D-05    84.8
+ d= 0,ls=0.0,diis     3   -156.3728198913  2.19D-06  1.22D-04  6.21D-05    84.9
+ d= 0,ls=0.0,diis     4   -156.3728279389 -8.05D-06  2.18D-05  2.00D-06    84.9
+ d= 0,ls=0.0,diis     5   -156.3728282115 -2.73D-07  3.07D-06  1.32D-08    84.9
+
+
+         Total DFT energy =     -156.372828211450
+      One electron energy =     -444.514098221662
+           Coulomb energy =      193.517045677700
+    Exchange-Corr. energy =      -24.578198972326
+ Nuclear repulsion energy =      119.202423304838
+
+ Numeric. integr. density =       32.000016290941
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012950D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.0D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985372   2 C  s                11      0.109975   2 C  s         
+    15     -0.095118   2 C  s                30      0.033230   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011518D+01
+              MO Center= -1.1D+00, -7.5D-01,  1.5D-01, r^2= 3.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.964285   1 C  s                40     -0.206986  10 C  s         
+     2      0.110411   1 C  s                 6     -0.093537   1 C  s         
+    45      0.027744  10 C  s                41     -0.025867  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011391D+01
+              MO Center=  1.3D-01,  1.0D+00, -6.4D-01, r^2= 3.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.964037  10 C  s                 1      0.205724   1 C  s         
+    41      0.109499  10 C  s                45     -0.090331  10 C  s         
+    10      0.026742   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010161D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.3D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985154   6 C  s                26      0.106502   6 C  s         
+    30     -0.081349   6 C  s                15      0.025602   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.032150D-01
+              MO Center=  1.3D-01, -1.3D-01,  5.8D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.332258   2 C  s                45      0.240213  10 C  s         
+     6      0.235013   1 C  s                30      0.200817   6 C  s         
+    11      0.172154   2 C  s                10     -0.162424   2 C  s         
+    26      0.114179   6 C  s                25     -0.103511   6 C  s         
+    40     -0.100161  10 C  s                41      0.099447  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.888046D-01
+              MO Center= -5.0D-01,  3.4D-02, -1.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.482493   1 C  s                45     -0.440978  10 C  s         
+     1     -0.157962   1 C  s                 2      0.149382   1 C  s         
+    40      0.144060  10 C  s                41     -0.135824  10 C  s         
+    13     -0.106803   2 C  py               23      0.096385   5 H  s         
+    51     -0.089545  12 H  s                19      0.088272   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.782115D-01
+              MO Center=  4.3D-01, -1.9D-01,  1.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.416656   6 C  s                45     -0.322131  10 C  s         
+     6     -0.261631   1 C  s                26      0.172301   6 C  s         
+    25     -0.163554   6 C  s                12      0.158045   2 C  px        
+    40      0.105120  10 C  s                41     -0.100867  10 C  s         
+    34      0.095679   7 H  s                36      0.093769   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.186131D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.467486   2 C  s                30     -0.281897   6 C  s         
+    45     -0.191237  10 C  s                 6     -0.187371   1 C  s         
+    27     -0.177677   6 C  px                3      0.141682   1 C  px        
+    43     -0.140336  10 C  py               11      0.138752   2 C  s         
+    10     -0.134682   2 C  s                36     -0.126329   8 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.522922D-01
+              MO Center=  4.7D-01, -3.0D-01,  2.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.223233   6 C  py                3     -0.169307   1 C  px        
+    34     -0.154532   7 H  s                13      0.151335   2 C  py        
+    32      0.143232   6 C  py               36      0.138394   8 H  s         
+    27      0.131364   6 C  px               12      0.125066   2 C  px        
+    35     -0.123899   7 H  s                42      0.124192  10 C  px        
+
+ Vector   10  Occ=2.000000D+00  E=-4.426402D-01
+              MO Center=  1.8D-01, -1.7D-01,  9.4D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.196509   1 C  py               27      0.190872   6 C  px        
+    42     -0.187303  10 C  px               12     -0.182506   2 C  px        
+    23     -0.151864   5 H  s                51     -0.149938  12 H  s         
+     8      0.140817   1 C  py               46     -0.138078  10 C  px        
+    30      0.131589   6 C  s                16     -0.122579   2 C  px        
+
+ Vector   11  Occ=2.000000D+00  E=-4.297246D-01
+              MO Center= -5.5D-01,  2.1D-01, -3.1D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.215837  10 C  pz                5      0.204821   1 C  pz        
+    48      0.159404  10 C  pz                9      0.151421   1 C  pz        
+    38     -0.143669   9 H  s                49      0.135612  11 H  s         
+    14      0.134400   2 C  pz               21      0.134247   4 H  s         
+    19     -0.132743   3 H  s                39     -0.132913   9 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.833419D-01
+              MO Center= -7.7D-01,  2.2D-01, -3.6D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.245234   1 C  pz               44     -0.226909  10 C  pz        
+     9      0.197162   1 C  pz               48     -0.182622  10 C  pz        
+    19     -0.168138   3 H  s                21      0.159572   4 H  s         
+    38      0.158264   9 H  s                49     -0.158255  11 H  s         
+    20     -0.154977   3 H  s                22      0.146057   4 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.692508D-01
+              MO Center= -1.1D-01, -3.2D-01,  1.3D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.210268  10 C  px                4      0.202382   1 C  py        
+    23     -0.187916   5 H  s                24     -0.178083   5 H  s         
+    46      0.163749  10 C  px                8      0.161927   1 C  py        
+    51      0.151787  12 H  s                 5     -0.146162   1 C  pz        
+    52      0.143373  12 H  s                27     -0.140635   6 C  px        
+
+ Vector   14  Occ=2.000000D+00  E=-3.640076D-01
+              MO Center=  6.3D-02,  1.8D-01, -1.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.235044   2 C  px               42     -0.215883  10 C  px        
+     3     -0.197158   1 C  px               27     -0.192259   6 C  px        
+    46     -0.182910  10 C  px                7     -0.152252   1 C  px        
+    16      0.148116   2 C  px               51     -0.135125  12 H  s         
+    52     -0.129834  12 H  s                39      0.120292   9 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.340872D-01
+              MO Center=  2.6D-01, -2.1D-01,  1.3D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.237251   2 C  py               43     -0.225617  10 C  py        
+     3     -0.195706   1 C  px               47     -0.175467  10 C  py        
+    17      0.164343   2 C  py                4     -0.156022   1 C  py        
+    35      0.153950   7 H  s                 7     -0.149954   1 C  px        
+    12      0.147098   2 C  px               37     -0.145825   8 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.417889D-01
+              MO Center=  5.9D-01, -3.6D-01,  2.9D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.323890   6 C  pz               29      0.298838   6 C  pz        
+    18      0.267696   2 C  pz               14      0.264144   2 C  pz        
+    32      0.187689   6 C  py               28      0.174062   6 C  py        
+    13      0.151551   2 C  py               17      0.151939   2 C  py        
+    39      0.128523   9 H  s                20      0.125591   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.574461D-02
+              MO Center=  5.2D-01, -3.4D-01,  2.6D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.545664   6 C  pz               18      0.523674   2 C  pz        
+    14      0.319307   2 C  pz               32     -0.319493   6 C  py        
+    17      0.306422   2 C  py               29     -0.292194   6 C  pz        
+    20      0.283373   3 H  s                39      0.270628   9 H  s         
+    22     -0.252693   4 H  s                50     -0.246673  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.175796D-01
+              MO Center= -2.0D-01,  2.3D-02, -1.1D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.226141   1 C  s                45      1.213547  10 C  s         
+    24     -0.674622   5 H  s                52     -0.677875  12 H  s         
+    30      0.657565   6 C  s                22     -0.629784   4 H  s         
+    20     -0.617118   3 H  s                39     -0.619646   9 H  s         
+    50     -0.618855  11 H  s                37     -0.529358   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.557304D-01
+              MO Center= -2.1D-01,  7.5D-02, -1.4D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.799560  12 H  s                46     -0.786445  10 C  px        
+    24      0.760435   5 H  s                22     -0.652731   4 H  s         
+    39     -0.652815   9 H  s                50     -0.644423  11 H  s         
+    20     -0.622925   3 H  s                 8      0.521461   1 C  py        
+    37      0.494960   8 H  s                 7     -0.436401   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.657152D-01
+              MO Center=  5.9D-01, -4.3D-01,  3.4D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.966368   7 H  s                37     -0.950056   8 H  s         
+    32      0.654718   6 C  py               24      0.586774   5 H  s         
+     8      0.536092   1 C  py               52     -0.503971  12 H  s         
+    45     -0.486938  10 C  s                 6      0.483068   1 C  s         
+    31      0.425776   6 C  px               46      0.425004  10 C  px        
+
+ Vector   21  Occ=0.000000D+00  E= 1.814348D-01
+              MO Center= -6.4D-01,  1.5D-01, -3.1D-01, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.672961   1 C  s                45     -1.596195  10 C  s         
+    24     -0.811180   5 H  s                39      0.794703   9 H  s         
+    20     -0.766657   3 H  s                22     -0.766945   4 H  s         
+    52      0.751542  12 H  s                50      0.729503  11 H  s         
+     7     -0.295190   1 C  px               47     -0.281725  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.935541D-01
+              MO Center=  4.3D-01, -2.8D-01,  2.2D-02, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.421246   6 C  s                35     -0.858804   7 H  s         
+    37     -0.832108   8 H  s                39      0.713189   9 H  s         
+    45     -0.651801  10 C  s                 6     -0.609996   1 C  s         
+    20      0.573005   3 H  s                24      0.572942   5 H  s         
+    52      0.569081  12 H  s                50     -0.547969  11 H  s         
+
+ Vector   23  Occ=0.000000D+00  E= 1.958651D-01
+              MO Center= -1.0D-01,  2.3D-02,  9.1D-02, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.156588   6 C  s                50      0.797009  11 H  s         
+    22      0.765757   4 H  s                 9     -0.725645   1 C  pz        
+    35     -0.710111   7 H  s                20     -0.690384   3 H  s         
+    48     -0.672018  10 C  pz               37     -0.641733   8 H  s         
+    39     -0.633763   9 H  s                45     -0.576604  10 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.022688D-01
+              MO Center= -9.6D-01,  2.9D-01, -4.5D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.023998   3 H  s                22     -0.988859   4 H  s         
+    50      0.973512  11 H  s                39     -0.939570   9 H  s         
+     9      0.822535   1 C  pz               48     -0.764659  10 C  pz        
+    47     -0.466000  10 C  py                8      0.461262   1 C  py        
+     5      0.217355   1 C  pz                7     -0.202141   1 C  px        
+
+ Vector   25  Occ=0.000000D+00  E= 2.349657D-01
+              MO Center=  2.7D-01, -1.6D-01,  1.3D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.058699  12 H  s                24      1.033809   5 H  s         
+    46      0.864082  10 C  px               35     -0.762357   7 H  s         
+    37      0.756053   8 H  s                 8      0.596782   1 C  py        
+     7     -0.506826   1 C  px               22     -0.503485   4 H  s         
+    32     -0.494410   6 C  py               50      0.496524  11 H  s         
+
+ Vector   26  Occ=0.000000D+00  E= 2.496962D-01
+              MO Center= -2.3D-01,  9.1D-03, -1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.836831   2 C  s                45     -1.094308  10 C  s         
+     6     -1.079033   1 C  s                47      0.947767  10 C  py        
+     7     -0.926730   1 C  px               30     -0.711358   6 C  s         
+    16     -0.595442   2 C  px                8     -0.580674   1 C  py        
+    48     -0.469867  10 C  pz               18     -0.314625   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.442343D-01
+              MO Center=  2.7D-01, -1.8D-01,  1.2D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.799207   2 C  py                7      1.286683   1 C  px        
+    16      1.278632   2 C  px               32     -1.168953   6 C  py        
+    45     -1.143222  10 C  s                37      1.124034   8 H  s         
+     6      1.114304   1 C  s                35     -1.103323   7 H  s         
+    47      1.107585  10 C  py               18     -0.784510   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.344232D-01
+              MO Center=  1.1D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.872617   6 C  s                16     -2.539218   2 C  px        
+    31     -2.380309   6 C  px               15     -2.324576   2 C  s         
+    18     -1.232045   2 C  pz               17      1.201061   2 C  py        
+    33     -1.126290   6 C  pz               32      1.119364   6 C  py        
+     8     -0.829137   1 C  py               46      0.807591  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.516645D-01
+              MO Center= -3.8D-01,  8.4D-02, -1.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.619210  10 C  px                8      0.577533   1 C  py        
+    42      0.467040  10 C  px                4     -0.457119   1 C  py        
+    23      0.363414   5 H  s                 9     -0.359272   1 C  pz        
+    51      0.356930  12 H  s                27     -0.299638   6 C  px        
+    47     -0.291543  10 C  py                5      0.272621   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.943941D-01
+              MO Center= -2.2D-01, -3.3D-01,  8.9D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.009354   1 C  px                3     -0.644403   1 C  px        
+    32     -0.599974   6 C  py               47      0.503874  10 C  py        
+    16      0.456944   2 C  px               31     -0.439254   6 C  px        
+    46     -0.432558  10 C  px               48     -0.394743  10 C  pz        
+    43     -0.341767  10 C  py               17      0.307860   2 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.033721D-01
+              MO Center=  3.6D-01, -2.5D-01,  1.4D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29      0.582472   6 C  pz                9     -0.528731   1 C  pz        
+    33     -0.507804   6 C  pz               47     -0.509704  10 C  py        
+    14      0.450157   2 C  pz               48     -0.353087  10 C  pz        
+    43      0.287487  10 C  py               13      0.283841   2 C  py        
+     5      0.272974   1 C  pz               28      0.249109   6 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.106647D-01
+              MO Center=  7.7D-02,  2.3D-01, -1.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.848603  10 C  py               16      0.830463   2 C  px        
+    15     -0.685660   2 C  s                 7      0.613611   1 C  px        
+    48      0.606902  10 C  pz                8      0.594363   1 C  py        
+    43      0.564377  10 C  py               30     -0.499992   6 C  s         
+    18      0.475032   2 C  pz                3     -0.456939   1 C  px        
+
+ Vector   33  Occ=0.000000D+00  E= 7.711767D-01
+              MO Center= -3.6D-01,  8.4D-02, -1.5D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.897617  10 C  pz                9      0.860658   1 C  pz        
+     8      0.540323   1 C  py               44      0.538819  10 C  pz        
+    47     -0.533833  10 C  py                5     -0.510204   1 C  pz        
+    19      0.330012   3 H  s                21     -0.322793   4 H  s         
+     4     -0.313779   1 C  py               38     -0.314046   9 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.143168D-01
+              MO Center=  7.2D-01, -3.6D-01,  3.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.824711   6 C  pz               29     -0.710354   6 C  pz        
+    32      0.493329   6 C  py               18     -0.458228   2 C  pz        
+    28     -0.427943   6 C  py               14      0.415206   2 C  pz        
+    17     -0.363034   2 C  py               13      0.271424   2 C  py        
+    38     -0.260073   9 H  s                49      0.260950  11 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.420734D-01
+              MO Center=  2.2D-02, -7.4D-02,  5.3D-03, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.972762   2 C  py               47      0.761231  10 C  py        
+    16      0.740921   2 C  px                7      0.639435   1 C  px        
+    13     -0.622889   2 C  py                8      0.535999   1 C  py        
+    48     -0.462064  10 C  pz               18     -0.399492   2 C  pz        
+    51     -0.397894  12 H  s                23      0.391365   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.476230D-01
+              MO Center=  1.2D+00, -6.6D-01,  6.2D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.669012   8 H  s                30     -0.600869   6 C  s         
+    34      0.594880   7 H  s                31     -0.580693   6 C  px        
+     7     -0.474337   1 C  px               27      0.476054   6 C  px        
+    12      0.452569   2 C  px               46     -0.369287  10 C  px        
+    33     -0.305373   6 C  pz               32      0.256952   6 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.975733D-01
+              MO Center= -1.2D-01, -7.3D-02, -1.7D-04, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.670632   2 C  px               30     -1.406763   6 C  s         
+    18      1.125913   2 C  pz               46     -1.083325  10 C  px        
+     9     -0.798258   1 C  pz               45      0.799351  10 C  s         
+    17     -0.782797   2 C  py                6      0.747568   1 C  s         
+     8      0.703315   1 C  py               24      0.590109   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.288698D-01
+              MO Center= -1.6D-01, -3.6D-02, -7.4D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.171882  10 C  pz                9      1.129896   1 C  pz        
+    18     -1.057880   2 C  pz                8      0.901235   1 C  py        
+    17     -0.841101   2 C  py               47      0.742609  10 C  py        
+    22     -0.613994   4 H  s                50     -0.599601  11 H  s         
+    16      0.561364   2 C  px               14      0.506339   2 C  pz        
+
+ Vector   39  Occ=0.000000D+00  E= 9.660656D-01
+              MO Center= -6.0D-01,  1.9D-01, -3.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.986663   2 C  px               30     -0.773064   6 C  s         
+    46     -0.554024  10 C  px               38      0.504129   9 H  s         
+    19      0.497615   3 H  s                21      0.486831   4 H  s         
+    18      0.483465   2 C  pz               49      0.480641  11 H  s         
+     8      0.423508   1 C  py               17     -0.421966   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.916732D-01
+              MO Center=  6.5D-02, -8.7D-02,  4.0D-03, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.338335  10 C  px               17     -1.057341   2 C  py        
+     8      0.900833   1 C  py               52     -0.799575  12 H  s         
+    24      0.774195   5 H  s                16     -0.744403   2 C  px        
+     9     -0.733440   1 C  pz                6     -0.692479   1 C  s         
+     7     -0.693747   1 C  px               37     -0.685036   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.040300D+00
+              MO Center= -7.5D-01,  1.9D-01, -3.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.719220   2 C  pz               20      0.691744   3 H  s         
+    22     -0.614945   4 H  s                39      0.604070   9 H  s         
+    50     -0.606269  11 H  s                19     -0.597644   3 H  s         
+    21      0.565409   4 H  s                49      0.550400  11 H  s         
+    38     -0.546256   9 H  s                14     -0.397327   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.052100D+00
+              MO Center=  9.7D-01, -5.6D-01,  5.1D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.475512   6 C  py               35      1.330008   7 H  s         
+    37     -1.323094   8 H  s                31      0.985508   6 C  px        
+    28     -0.730507   6 C  py               46     -0.717394  10 C  px        
+    33     -0.629824   6 C  pz                8     -0.513253   1 C  py        
+    27     -0.493702   6 C  px               24     -0.478493   5 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.074271D+00
+              MO Center= -9.7D-01,  4.2D-01, -5.8D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.002746   9 H  s                20      0.959344   3 H  s         
+    50      0.948361  11 H  s                22     -0.920761   4 H  s         
+    38      0.623516   9 H  s                49     -0.585806  11 H  s         
+     9      0.576793   1 C  pz               19     -0.577100   3 H  s         
+    48     -0.573637  10 C  pz               21      0.559934   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.087869D+00
+              MO Center= -1.5D-01, -2.5D-01,  8.4D-02, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.836882   5 H  s                51     -0.717511  12 H  s         
+    24     -0.650675   5 H  s                17     -0.586416   2 C  py        
+    32     -0.550088   6 C  py               52      0.508797  12 H  s         
+    46      0.470052  10 C  px                7     -0.434748   1 C  px        
+    31     -0.418590   6 C  px               16     -0.398811   2 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.109057D+00
+              MO Center=  3.8D-01, -8.0D-02,  8.2D-02, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.959528  12 H  s                24      0.921567   5 H  s         
+    51     -0.810482  12 H  s                23     -0.708421   5 H  s         
+    37     -0.623000   8 H  s                31      0.611629   6 C  px        
+    35     -0.611966   7 H  s                30      0.423902   6 C  s         
+    27     -0.393173   6 C  px                6     -0.369293   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.140878D+00
+              MO Center= -6.7D-01,  3.2D-01, -3.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.848134  12 H  s                 8      0.814518   1 C  py        
+    24      0.777532   5 H  s                47      0.774989  10 C  py        
+    46      0.666619  10 C  px                6     -0.565378   1 C  s         
+    45      0.554390  10 C  s                49      0.498838  11 H  s         
+    38      0.494427   9 H  s                50     -0.491586  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.163859D+00
+              MO Center=  2.6D-01, -2.4D-01,  1.8D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.750561   2 C  px               30     -1.671879   6 C  s         
+    31      1.438135   6 C  px               18      1.354748   2 C  pz        
+    17     -1.345510   2 C  py               35     -0.748960   7 H  s         
+    37     -0.736528   8 H  s                15      0.718899   2 C  s         
+    45      0.694471  10 C  s                12     -0.670136   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.422149D+00
+              MO Center=  4.8D-01, -3.1D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.277205   6 C  s                26     -1.245830   6 C  s         
+    11     -0.935652   2 C  s                15      0.896276   2 C  s         
+    16     -0.792410   2 C  px               37     -0.613544   8 H  s         
+    35     -0.601741   7 H  s                 2     -0.542797   1 C  s         
+    41     -0.543195  10 C  s                45      0.531559  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.520189D+00
+              MO Center=  6.6D-01, -4.2D-01,  3.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.086575   2 C  py               32     -2.224923   6 C  py        
+    16      2.183213   2 C  px               31     -1.490594   6 C  px        
+    45     -1.423120  10 C  s                18     -1.347837   2 C  pz        
+     6      1.320430   1 C  s                33      0.992665   6 C  pz        
+     7      0.854542   1 C  px               35     -0.771549   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.743602D+00
+              MO Center=  4.4D-01, -2.7D-01,  2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.732504   6 C  s                 6     -1.982643   1 C  s         
+    45     -1.850388  10 C  s                15     -1.752604   2 C  s         
+    16     -1.729661   2 C  px               26     -1.313636   6 C  s         
+    41      0.953013  10 C  s                 2      0.946905   1 C  s         
+    31     -0.934953   6 C  px               18     -0.751541   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.913056D+00
+              MO Center=  4.9D-02, -9.7D-02,  2.5D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.987821   2 C  s                45     -2.689823  10 C  s         
+     6     -2.610388   1 C  s                30     -2.243373   6 C  s         
+    11     -1.632138   2 C  s                41      0.961349  10 C  s         
+     2      0.930743   1 C  s                31      0.619207   6 C  px        
+     7     -0.610357   1 C  px               26      0.495687   6 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.035760D+00
+              MO Center= -5.2D-01,  1.5D-01, -2.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.051463   1 C  s                45     -4.018565  10 C  s         
+    17      2.253450   2 C  py               16      1.599788   2 C  px        
+     2     -1.496214   1 C  s                41      1.484914  10 C  s         
+    18     -0.974327   2 C  pz               32     -0.881067   6 C  py        
+     7      0.760954   1 C  px               47      0.756744  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16150238 y =  -0.23641274 z =   0.08630545
+
+ moments of inertia (a.u.)
+ ------------------
+         215.382323316473         -23.528811589626         -24.311389506452
+         -23.528811589626         250.990228027278          77.988306904315
+         -24.311389506452          77.988306904315         341.410074003540
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.161494     -2.064618     -2.064618      3.967741
+     1   0 1 0      0.065008      3.550870      3.550870     -7.036731
+     1   0 0 1     -0.089352     -1.096468     -1.096468      2.103585
+
+     2   2 0 0    -19.125956    -70.991635    -70.991635    122.857315
+     2   1 1 0      0.331502     -7.261222     -7.261222     14.853947
+     2   1 0 1      0.181739     -7.357770     -7.357770     14.897279
+     2   0 2 0    -19.472516    -60.949125    -60.949125    102.425733
+     2   0 1 1     -0.736639     24.449362     24.449362    -49.635364
+     2   0 0 2    -20.431009    -31.972798    -31.972798     43.514587
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.247551  -1.574516   0.348690    0.002020   0.001165  -0.000966
+   2 C       0.322704  -0.309381   0.191569    0.001148  -0.000229   0.001414
+   3 H      -2.973779  -2.013621  -1.559900   -0.002225  -0.001105  -0.003732
+   4 H      -3.633160  -0.303117   1.253704   -0.002654   0.002695   0.001252
+   5 H      -2.144902  -3.338865   1.436499    0.001028  -0.002271   0.001272
+   6 C       2.413931  -1.298341   1.190512    0.001633   0.000442  -0.000462
+   7 H       2.365009  -3.075914   2.212975   -0.001958  -0.000025  -0.000215
+   8 H       4.223074  -0.346759   0.997770   -0.000170   0.001737  -0.001609
+   9 H      -0.248875   1.756337  -3.235497   -0.001366  -0.004592  -0.003719
+  10 C       0.360138   2.147118  -1.274121    0.002243  -0.000009   0.003445
+  11 H      -0.973635   3.515069  -0.438635   -0.002378   0.001807   0.002647
+  12 H       2.258682   2.980857  -1.303234    0.002679   0.000387   0.000673
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   8 energy=       -156.372828
+ string: running bead                     9
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     85.2
+   Time prior to 1st pass:     85.2
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3730824438 -2.76D+02  2.38D-04  1.62D-04    85.2
+ d= 0,ls=0.0,diis     2   -156.3731121179 -2.97D-05  1.28D-04  1.62D-05    85.3
+ d= 0,ls=0.0,diis     3   -156.3731105868  1.53D-06  7.99D-05  2.83D-05    85.3
+ d= 0,ls=0.0,diis     4   -156.3731142452 -3.66D-06  1.36D-05  6.95D-07    85.4
+ d= 0,ls=0.0,diis     5   -156.3731143404 -9.52D-08  2.20D-06  8.84D-09    85.4
+
+
+         Total DFT energy =     -156.373114340431
+      One electron energy =     -444.417088875432
+           Coulomb energy =      193.469801520233
+    Exchange-Corr. energy =      -24.580526366922
+ Nuclear repulsion energy =      119.154699381689
+
+ Numeric. integr. density =       32.000002321233
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012993D+01
+              MO Center=  1.7D-01, -1.7D-01,  9.2D-02, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985443   2 C  s                11      0.109947   2 C  s         
+    15     -0.094894   2 C  s                30      0.033151   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011440D+01
+              MO Center= -1.0D+00, -5.7D-01,  6.7D-02, r^2= 7.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.917658   1 C  s                40     -0.361882  10 C  s         
+     2      0.105465   1 C  s                 6     -0.090407   1 C  s         
+    41     -0.043383  10 C  s                45      0.041955  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011365D+01
+              MO Center=  4.0D-03,  8.7D-01, -5.6D-01, r^2= 7.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.917213  10 C  s                 1      0.360739   1 C  s         
+    41      0.103798  10 C  s                45     -0.084670  10 C  s         
+     2      0.039043   1 C  s                10      0.027795   2 C  s         
+     6     -0.027128   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010178D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.3D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985134   6 C  s                26      0.106467   6 C  s         
+    30     -0.081131   6 C  s                15      0.025404   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.027204D-01
+              MO Center=  1.2D-01, -1.4D-01,  5.7D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.332645   2 C  s                45      0.239592  10 C  s         
+     6      0.237029   1 C  s                30      0.200522   6 C  s         
+    11      0.171987   2 C  s                10     -0.162234   2 C  s         
+    26      0.114182   6 C  s                25     -0.103484   6 C  s         
+    40     -0.099723  10 C  s                 1     -0.098599   1 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.892281D-01
+              MO Center= -4.7D-01,  8.1D-02, -2.0D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.472000   1 C  s                45     -0.452140  10 C  s         
+     1     -0.154592   1 C  s                40      0.147930  10 C  s         
+     2      0.146158   1 C  s                41     -0.139658  10 C  s         
+    13     -0.108831   2 C  py               23      0.094772   5 H  s         
+    51     -0.091504  12 H  s                19      0.086346   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.782055D-01
+              MO Center=  4.0D-01, -2.3D-01,  1.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.416931   6 C  s                45     -0.307230  10 C  s         
+     6     -0.278300   1 C  s                26      0.172487   6 C  s         
+    25     -0.163673   6 C  s                12      0.160036   2 C  px        
+    40      0.100368  10 C  s                41     -0.096446  10 C  s         
+    34      0.095244   7 H  s                36      0.094383   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.193980D-01
+              MO Center=  4.6D-01, -3.0D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.466096   2 C  s                30     -0.282685   6 C  s         
+    45     -0.188659  10 C  s                 6     -0.186786   1 C  s         
+    27     -0.177215   6 C  px                3      0.140064   1 C  px        
+    43     -0.140246  10 C  py               11      0.138855   2 C  s         
+    10     -0.134686   2 C  s                36     -0.126376   8 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.519498D-01
+              MO Center=  4.6D-01, -3.0D-01,  2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.218794   6 C  py                3     -0.171150   1 C  px        
+    13      0.156494   2 C  py               34     -0.149803   7 H  s         
+    32      0.140946   6 C  py               36      0.141275   8 H  s         
+    27      0.139083   6 C  px               35     -0.120658   7 H  s         
+    12      0.119170   2 C  px               42      0.119713  10 C  px        
+
+ Vector   10  Occ=2.000000D+00  E=-4.427536D-01
+              MO Center=  1.7D-01, -1.7D-01,  8.9D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.196320   1 C  py               42     -0.190403  10 C  px        
+    12     -0.187906   2 C  px               27      0.185924   6 C  px        
+    23     -0.151577   5 H  s                51     -0.150256  12 H  s         
+     8      0.140621   1 C  py               46     -0.140235  10 C  px        
+    30      0.128244   6 C  s                16     -0.125413   2 C  px        
+
+ Vector   11  Occ=2.000000D+00  E=-4.295205D-01
+              MO Center= -5.6D-01,  2.0D-01, -3.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.214509  10 C  pz                5      0.208825   1 C  pz        
+    48      0.158472  10 C  pz                9      0.154238   1 C  pz        
+    38     -0.140587   9 H  s                49      0.136481  11 H  s         
+    21      0.135688   4 H  s                14      0.134731   2 C  pz        
+    19     -0.134685   3 H  s                39     -0.129991   9 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.837223D-01
+              MO Center= -7.6D-01,  2.4D-01, -3.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.241137   1 C  pz               44     -0.232016  10 C  pz        
+     9      0.193524   1 C  pz               48     -0.186274  10 C  pz        
+    19     -0.164483   3 H  s                21      0.161130   4 H  s         
+    38      0.160217   9 H  s                49     -0.159384  11 H  s         
+    20     -0.150639   3 H  s                22      0.147178   4 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.691344D-01
+              MO Center= -3.1D-02, -2.2D-01,  7.5D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.227639  10 C  px                4      0.198966   1 C  py        
+    23     -0.181710   5 H  s                46      0.178342  10 C  px        
+    24     -0.172151   5 H  s                51      0.163372  12 H  s         
+     8      0.158119   1 C  py               52      0.154532  12 H  s         
+    28     -0.146922   6 C  py                5     -0.140401   1 C  pz        
+
+ Vector   14  Occ=2.000000D+00  E=-3.643467D-01
+              MO Center= -1.0D-02,  7.1D-02, -9.0D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.231888   2 C  px                3     -0.201037   1 C  px        
+    27     -0.198804   6 C  px               42     -0.198054  10 C  px        
+    46     -0.168626  10 C  px                7     -0.155605   1 C  px        
+    16      0.145958   2 C  px               51     -0.120342  12 H  s         
+    39      0.115010   9 H  s                50      0.115571  11 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.341308D-01
+              MO Center=  2.7D-01, -2.1D-01,  1.3D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.232660   2 C  py               43     -0.224062  10 C  py        
+     3     -0.200773   1 C  px               47     -0.174854  10 C  py        
+    17      0.161150   2 C  py                4     -0.153387   1 C  py        
+     7     -0.153880   1 C  px               12      0.153030   2 C  px        
+    35      0.152935   7 H  s                37     -0.149238   8 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.417919D-01
+              MO Center=  5.9D-01, -3.6D-01,  2.9D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.322409   6 C  pz               29      0.297596   6 C  pz        
+    18      0.265858   2 C  pz               14      0.263260   2 C  pz        
+    32      0.188818   6 C  py               28      0.174723   6 C  py        
+    17      0.154470   2 C  py               13      0.153699   2 C  py        
+    39      0.126702   9 H  s                20      0.125204   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.563088D-02
+              MO Center=  5.2D-01, -3.4D-01,  2.6D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.544405   6 C  pz               18      0.523501   2 C  pz        
+    32     -0.320192   6 C  py               14      0.318572   2 C  pz        
+    17      0.308299   2 C  py               29     -0.291981   6 C  pz        
+    20      0.270723   3 H  s                39      0.265501   9 H  s         
+    22     -0.257097   4 H  s                50     -0.253176  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.185011D-01
+              MO Center= -2.0D-01,  1.4D-02, -1.1D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.229303   1 C  s                45      1.222988  10 C  s         
+    24     -0.683863   5 H  s                52     -0.686187  12 H  s         
+    30      0.659756   6 C  s                22     -0.624098   4 H  s         
+    20     -0.618860   3 H  s                39     -0.618930   9 H  s         
+    50     -0.619252  11 H  s                37     -0.527619   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.566150D-01
+              MO Center= -2.4D-01,  6.3D-02, -1.4D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.790125  12 H  s                46     -0.785536  10 C  px        
+    24      0.767886   5 H  s                22     -0.655667   4 H  s         
+    39     -0.658837   9 H  s                50     -0.651181  11 H  s         
+    20     -0.638279   3 H  s                 8      0.529110   1 C  py        
+    37      0.477300   8 H  s                 7     -0.440431   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.656051D-01
+              MO Center=  6.0D-01, -4.1D-01,  3.2D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.963165   7 H  s                37     -0.949921   8 H  s         
+    32      0.648390   6 C  py               24      0.553265   5 H  s         
+     8      0.516517   1 C  py                6      0.510266   1 C  s         
+    45     -0.511173  10 C  s                52     -0.507297  12 H  s         
+    31      0.432844   6 C  px               46      0.430959  10 C  px        
+
+ Vector   21  Occ=0.000000D+00  E= 1.819070D-01
+              MO Center= -6.1D-01,  1.6D-01, -3.0D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.655790   1 C  s                45     -1.613005  10 C  s         
+    24     -0.812993   5 H  s                52      0.778846  12 H  s         
+    39      0.774432   9 H  s                20     -0.759834   3 H  s         
+    22     -0.763491   4 H  s                50      0.742543  11 H  s         
+     7     -0.303807   1 C  px               47     -0.299366  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.942195D-01
+              MO Center=  1.0D+00, -5.7D-01,  4.0D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.761405   6 C  s                35     -1.052828   7 H  s         
+    37     -1.030023   8 H  s                45     -0.807833  10 C  s         
+     6     -0.756252   1 C  s                52      0.701147  12 H  s         
+    24      0.687541   5 H  s                39      0.400587   9 H  s         
+    16     -0.331289   2 C  px               18     -0.321665   2 C  pz        
+
+ Vector   23  Occ=0.000000D+00  E= 1.961833D-01
+              MO Center= -6.9D-01,  2.8D-01, -2.7D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      0.932119  11 H  s                22      0.905382   4 H  s         
+    20     -0.865348   3 H  s                39     -0.859114   9 H  s         
+     9     -0.821017   1 C  pz               48     -0.808726  10 C  pz        
+    30      0.532193   6 C  s                47     -0.479423  10 C  py        
+     8     -0.428316   1 C  py               18      0.406298   2 C  pz        
+
+ Vector   24  Occ=0.000000D+00  E= 2.027040D-01
+              MO Center= -9.5D-01,  3.2D-01, -4.6D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.008697   3 H  s                22     -0.987223   4 H  s         
+    50      0.982759  11 H  s                39     -0.965031   9 H  s         
+     9      0.810128   1 C  pz               48     -0.780578  10 C  pz        
+    47     -0.471739  10 C  py                8      0.467596   1 C  py        
+     5      0.212588   1 C  pz               44     -0.201791  10 C  pz        
+
+ Vector   25  Occ=0.000000D+00  E= 2.349986D-01
+              MO Center=  2.6D-01, -1.8D-01,  1.2D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.055384  12 H  s                24      1.041572   5 H  s         
+    46      0.868785  10 C  px               35     -0.754016   7 H  s         
+    37      0.753230   8 H  s                 8      0.586622   1 C  py        
+     7     -0.530427   1 C  px               22     -0.498583   4 H  s         
+    32     -0.492304   6 C  py               50      0.488743  11 H  s         
+
+ Vector   26  Occ=0.000000D+00  E= 2.487135D-01
+              MO Center= -2.3D-01,  1.6D-02, -1.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.831890   2 C  s                 6     -1.079894   1 C  s         
+    45     -1.085260  10 C  s                47      0.942504  10 C  py        
+     7     -0.906995   1 C  px               30     -0.704305   6 C  s         
+     8     -0.596366   1 C  py               16     -0.591939   2 C  px        
+    48     -0.493226  10 C  pz               18     -0.303552   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.441647D-01
+              MO Center=  2.6D-01, -2.0D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.804236   2 C  py                7      1.290142   1 C  px        
+    16      1.264300   2 C  px               32     -1.156662   6 C  py        
+    45     -1.129665  10 C  s                 6      1.115543   1 C  s         
+    37      1.115327   8 H  s                35     -1.105129   7 H  s         
+    47      1.104605  10 C  py               18     -0.790155   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.352021D-01
+              MO Center=  1.1D+00, -5.8D-01,  5.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.859154   6 C  s                16     -2.530654   2 C  px        
+    31     -2.374006   6 C  px               15     -2.331462   2 C  s         
+    18     -1.247744   2 C  pz               17      1.194785   2 C  py        
+    33     -1.157130   6 C  pz               32      1.118854   6 C  py        
+     8     -0.828300   1 C  py               46      0.805375  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.503212D-01
+              MO Center= -3.8D-01,  8.8D-02, -1.9D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.627550  10 C  px                8      0.581367   1 C  py        
+    42      0.470617  10 C  px                4     -0.457656   1 C  py        
+    23      0.362012   5 H  s                 9     -0.358318   1 C  pz        
+    51      0.358643  12 H  s                27     -0.293966   6 C  px        
+    47     -0.275911  10 C  py                5      0.270747   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.938977D-01
+              MO Center= -1.1D-01, -2.0D-01,  3.8D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.945935   1 C  px               32     -0.607061   6 C  py        
+     3     -0.598106   1 C  px               47      0.594161  10 C  py        
+    31     -0.434217   6 C  px               48     -0.431703  10 C  pz        
+    46     -0.408572  10 C  px               43     -0.396559  10 C  py        
+    16      0.365258   2 C  px               17      0.357843   2 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.028889D-01
+              MO Center=  3.6D-01, -2.7D-01,  1.7D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.558881   6 C  pz                9      0.514652   1 C  pz        
+    33      0.493129   6 C  pz               14     -0.466577   2 C  pz        
+    48      0.437042  10 C  pz               47      0.390468  10 C  py        
+    28     -0.290741   6 C  py               13     -0.287213   2 C  py        
+    32      0.278084   6 C  py                5     -0.270128   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.098692D-01
+              MO Center= -3.1D-02,  1.1D-01, -9.9D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.878152   2 C  px               47     -0.860205  10 C  py        
+    15     -0.714688   2 C  s                 7      0.710671   1 C  px        
+     8      0.588407   1 C  py               43      0.561057  10 C  py        
+    48      0.540696  10 C  pz                3     -0.524378   1 C  px        
+    30     -0.515739   6 C  s                18      0.470090   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.702038D-01
+              MO Center= -3.6D-01,  8.1D-02, -1.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.892031  10 C  pz                9      0.874203   1 C  pz        
+     8      0.531927   1 C  py               44      0.528048  10 C  pz        
+    47     -0.528153  10 C  py                5     -0.514469   1 C  pz        
+    19      0.324492   3 H  s                21     -0.322205   4 H  s         
+    38     -0.317632   9 H  s                 4     -0.309695   1 C  py        
+
+ Vector   34  Occ=0.000000D+00  E= 8.135447D-01
+              MO Center=  7.2D-01, -4.0D-01,  3.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.831032   6 C  pz               29     -0.718976   6 C  pz        
+    32      0.493536   6 C  py               18     -0.484584   2 C  pz        
+    28     -0.428267   6 C  py               14      0.419149   2 C  pz        
+    17     -0.326917   2 C  py               13      0.259876   2 C  py        
+    38     -0.252000   9 H  s                49      0.252531  11 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.418490D-01
+              MO Center= -1.9D-02, -6.7D-02, -1.3D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.012087   2 C  py               47      0.778269  10 C  py        
+    16      0.723857   2 C  px                7      0.696889   1 C  px        
+    13     -0.617231   2 C  py                8      0.519883   1 C  py        
+    48     -0.451062  10 C  pz               18     -0.431947   2 C  pz        
+    51     -0.398702  12 H  s                23      0.396495   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.477847D-01
+              MO Center=  1.3D+00, -6.9D-01,  6.4D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.662236   8 H  s                34      0.623757   7 H  s         
+    31     -0.619708   6 C  px               30     -0.570850   6 C  s         
+    27      0.475640   6 C  px               12      0.420069   2 C  px        
+     7     -0.408378   1 C  px               46     -0.337927  10 C  px        
+    33     -0.313597   6 C  pz               32      0.283792   6 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.993995D-01
+              MO Center= -1.1D-01, -5.0D-02, -3.1D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.741266   2 C  px               30     -1.439554   6 C  s         
+    46     -1.132312  10 C  px               18      1.014296   2 C  pz        
+    17     -0.815517   2 C  py               45      0.795099  10 C  s         
+     8      0.775749   1 C  py                6      0.771251   1 C  s         
+     9     -0.713690   1 C  pz               24      0.600420   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.293967D-01
+              MO Center= -1.5D-01, -2.7D-02, -7.4D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.210140  10 C  pz                9      1.193339   1 C  pz        
+    18     -1.154467   2 C  pz                8      0.819846   1 C  py        
+    17     -0.780486   2 C  py               47      0.745871  10 C  py        
+    22     -0.584030   4 H  s                50     -0.578396  11 H  s         
+    14      0.535631   2 C  pz               20      0.526403   3 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.678808D-01
+              MO Center= -5.9D-01,  1.9D-01, -3.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.979125   2 C  px               30     -0.772938   6 C  s         
+    46     -0.536929  10 C  px               38      0.497081   9 H  s         
+    19      0.492968   3 H  s                21      0.488229   4 H  s         
+    18      0.484276   2 C  pz               49      0.486199  11 H  s         
+    17     -0.438865   2 C  py                8      0.436430   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.924570D-01
+              MO Center=  7.3D-02, -1.1D-01,  2.3D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.329529  10 C  px               17     -1.058739   2 C  py        
+     8      0.920322   1 C  py               52     -0.785125  12 H  s         
+    24      0.775448   5 H  s                16     -0.732752   2 C  px        
+     9     -0.716771   1 C  pz                7     -0.697600   1 C  px        
+     6     -0.693411   1 C  s                45      0.691029  10 C  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.041812D+00
+              MO Center= -7.5D-01,  2.2D-01, -3.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.700423   2 C  pz               20      0.674102   3 H  s         
+    22     -0.626091   4 H  s                50     -0.628293  11 H  s         
+    39      0.615934   9 H  s                19     -0.583971   3 H  s         
+    21      0.566066   4 H  s                49      0.558575  11 H  s         
+    38     -0.554685   9 H  s                14     -0.391103   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.052303D+00
+              MO Center=  9.7D-01, -5.5D-01,  4.9D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.466618   6 C  py               35      1.324359   7 H  s         
+    37     -1.319856   8 H  s                31      0.991440   6 C  px        
+    46     -0.732213  10 C  px               28     -0.728255   6 C  py        
+    33     -0.628360   6 C  pz                8     -0.520711   1 C  py        
+    27     -0.496180   6 C  px               24     -0.484886   5 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.075087D+00
+              MO Center= -9.9D-01,  4.1D-01, -5.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -0.981049   9 H  s                20      0.959108   3 H  s         
+    50      0.956550  11 H  s                22     -0.939532   4 H  s         
+    38      0.605467   9 H  s                 9      0.584119   1 C  pz        
+    49     -0.586961  11 H  s                19     -0.580252   3 H  s         
+    48     -0.579401  10 C  pz               21      0.572618   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.086683D+00
+              MO Center= -1.1D-01, -1.4D-01,  1.6D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.798182   5 H  s                51     -0.746533  12 H  s         
+    24     -0.606441   5 H  s                17     -0.559220   2 C  py        
+    32     -0.559936   6 C  py               52      0.545409  12 H  s         
+    46      0.458556  10 C  px               31     -0.405609   6 C  px        
+     7     -0.402412   1 C  px               16     -0.389607   2 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.109077D+00
+              MO Center=  3.3D-01, -1.7D-01,  1.2D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.949653  12 H  s                24      0.936795   5 H  s         
+    51     -0.783773  12 H  s                23     -0.741354   5 H  s         
+    31      0.630434   6 C  px               37     -0.624879   8 H  s         
+    35     -0.615435   7 H  s                30      0.415496   6 C  s         
+    27     -0.400261   6 C  px                6     -0.340107   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.141167D+00
+              MO Center= -6.7D-01,  2.8D-01, -3.6D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.836946  12 H  s                 8      0.813555   1 C  py        
+    24      0.798475   5 H  s                47      0.752991  10 C  py        
+    46      0.644137  10 C  px                6     -0.554025   1 C  s         
+    45      0.548196  10 C  s                49      0.489827  11 H  s         
+    38      0.486863   9 H  s                21     -0.480803   4 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.165020D+00
+              MO Center=  2.7D-01, -2.3D-01,  1.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.744253   2 C  px               30     -1.662943   6 C  s         
+    31      1.416793   6 C  px               18      1.364322   2 C  pz        
+    17     -1.319900   2 C  py               35     -0.742016   7 H  s         
+    37     -0.734950   8 H  s                15      0.723058   2 C  s         
+    33      0.683720   6 C  pz               45      0.681779  10 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.422370D+00
+              MO Center=  4.8D-01, -3.1D-01,  2.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.277253   6 C  s                26     -1.247208   6 C  s         
+    11     -0.933376   2 C  s                15      0.898124   2 C  s         
+    16     -0.781397   2 C  px               37     -0.610972   8 H  s         
+    35     -0.604940   7 H  s                 2     -0.542167   1 C  s         
+    41     -0.542417  10 C  s                45      0.522288  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.518221D+00
+              MO Center=  6.6D-01, -4.1D-01,  3.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.096829   2 C  py               32     -2.201168   6 C  py        
+    16      2.165567   2 C  px               31     -1.495888   6 C  px        
+    45     -1.394906  10 C  s                18     -1.355487   2 C  pz        
+     6      1.345148   1 C  s                33      0.974618   6 C  pz        
+     7      0.859367   1 C  px               35     -0.752554   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.743180D+00
+              MO Center=  4.3D-01, -2.8D-01,  2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.737932   6 C  s                 6     -1.934324   1 C  s         
+    45     -1.870598  10 C  s                15     -1.783882   2 C  s         
+    16     -1.684534   2 C  px               26     -1.314901   6 C  s         
+    31     -0.957180   6 C  px                2      0.942572   1 C  s         
+    41      0.946427  10 C  s                18     -0.787163   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.913061D+00
+              MO Center=  3.8D-02, -1.0D-01,  1.9D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.955978   2 C  s                45     -2.682997  10 C  s         
+     6     -2.651309   1 C  s                30     -2.204837   6 C  s         
+    11     -1.626172   2 C  s                41      0.959274  10 C  s         
+     2      0.947789   1 C  s                 7     -0.612572   1 C  px        
+    31      0.598212   6 C  px               24      0.491736   5 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.033312D+00
+              MO Center= -5.1D-01,  1.5D-01, -2.5D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.043947   1 C  s                45     -4.032887  10 C  s         
+    17      2.256560   2 C  py               16      1.583296   2 C  px        
+     2     -1.491790   1 C  s                41      1.487973  10 C  s         
+    18     -0.983910   2 C  pz               32     -0.875863   6 C  py        
+     7      0.756192   1 C  px               47      0.743631  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16035059 y =  -0.23713065 z =   0.08054271
+
+ moments of inertia (a.u.)
+ ------------------
+         216.786570468697         -23.603171488078         -24.577035512000
+         -23.603171488078         251.004786504326          78.748673657030
+         -24.577035512000          78.748673657030         341.379206780831
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.161422     -2.048783     -2.048783      3.936144
+     1   0 1 0      0.070747      3.556442      3.556442     -7.042137
+     1   0 0 1     -0.085116     -1.017939     -1.017939      1.950762
+
+     2   2 0 0    -19.129113    -70.767360    -70.767360    122.405607
+     2   1 1 0      0.323027     -7.285169     -7.285169     14.893366
+     2   1 0 1      0.201041     -7.434415     -7.434415     15.069871
+     2   0 2 0    -19.453518    -61.171752    -61.171752    102.889986
+     2   0 1 1     -0.771237     24.672919     24.672919    -50.117075
+     2   0 0 2    -20.396994    -32.176888    -32.176888     43.956781
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.243661  -1.581570   0.346933    0.001028   0.000599  -0.000471
+   2 C       0.323939  -0.312864   0.174318    0.000879  -0.000176   0.000815
+   3 H      -2.980132  -2.005058  -1.555730   -0.001270  -0.000602  -0.002414
+   4 H      -3.617852  -0.319115   1.272313   -0.001665   0.001753   0.000906
+   5 H      -2.134387  -3.350494   1.421677    0.000654  -0.001559   0.000888
+   6 C       2.408560  -1.297491   1.194822    0.001047   0.000063  -0.000024
+   7 H       2.360475  -3.071765   2.224602   -0.001064  -0.000234  -0.000031
+   8 H       4.223582  -0.353919   1.022863   -0.000018   0.001054  -0.000907
+   9 H      -0.275013   1.804848  -3.244588   -0.000886  -0.002382  -0.002444
+  10 C       0.354885   2.150960  -1.287821    0.001049  -0.000046   0.001593
+  11 H      -0.957087   3.521550  -0.430227   -0.001554   0.001274   0.001666
+  12 H       2.254219   2.977609  -1.329661    0.001800   0.000257   0.000422
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   9 energy=       -156.373114
+ string: sum0,sum0_old=   2.1272931869678905E-003   3.1147774246736482E-003                    1 T   1.0000000000000000                         4
+ string: gmax,grms,xrms,xmax=   1.6313343991252519E-002   2.4308738637735762E-003   1.2808864259751368E-002  0.21687369097528497     
+@zts     4   0.012809   0.216874   -156.3659875   -156.3720810   -156.3732425   -156.3659875   -156.3712589     85.6
+ string: Path Energy #                    4
+ string:                     1  -156.36598746779262     
+ string:                     2  -156.36899230285644     
+ string:                     3  -156.37081344582083     
+ string:                     4  -156.37135487140199     
+ string:                     5  -156.37170847051186     
+ string:                     6  -156.37208098946957     
+ string:                     7  -156.37246605493777     
+ string:                     8  -156.37282821145004     
+ string:                     9  -156.37311434043147     
+ string:                    10  -156.37324254913509     
+ string: iteration #                    5
+ string: Fixed Point step
+ string: <g|s>=   3.0974498682824497E-004
+ string: <s|s>=   2.1856360450042906E-003
+ string: running bead                     2
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     85.7
+   Time prior to 1st pass:     85.7
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3690371260 -2.76D+02  1.01D-04  2.55D-05    85.7
+ d= 0,ls=0.0,diis     2   -156.3690419175 -4.79D-06  3.73D-05  2.38D-06    85.8
+ d= 0,ls=0.0,diis     3   -156.3690420092 -9.17D-08  1.71D-05  1.85D-06    85.8
+ d= 0,ls=0.0,diis     4   -156.3690422367 -2.27D-07  1.59D-06  2.01D-09    85.9
+
+
+         Total DFT energy =     -156.369042236681
+      One electron energy =     -445.629883884392
+           Coulomb energy =      194.089019479249
+    Exchange-Corr. energy =      -24.599306383603
+ Nuclear repulsion energy =      119.771128552064
+
+ Numeric. integr. density =       31.999990853829
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012719D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.5D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985363   2 C  s                11      0.110209   2 C  s         
+    15     -0.096103   2 C  s                30      0.033567   6 C  s         
+     1     -0.027166   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011409D+01
+              MO Center= -1.2D+00, -8.0D-01,  1.8D-01, r^2= 9.4D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.981075   1 C  s                 2      0.112225   1 C  s         
+    40     -0.099166  10 C  s                 6     -0.095130   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011141D+01
+              MO Center=  1.8D-01,  1.1D+00, -6.4D-01, r^2= 9.4D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.981036  10 C  s                41      0.111861  10 C  s         
+     1      0.097835   1 C  s                45     -0.093281  10 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009907D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.1D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985171   6 C  s                26      0.106588   6 C  s         
+    30     -0.081624   6 C  s                15      0.025676   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.064407D-01
+              MO Center=  1.3D-01, -1.1D-01,  5.1D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.332533   2 C  s                45      0.247160  10 C  s         
+     6      0.229098   1 C  s                30      0.195714   6 C  s         
+    11      0.171078   2 C  s                10     -0.162457   2 C  s         
+    26      0.112216   6 C  s                40     -0.103323  10 C  s         
+    41      0.102203  10 C  s                25     -0.101593   6 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.907450D-01
+              MO Center= -5.7D-01, -9.4D-02, -1.1D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.509768   1 C  s                45     -0.408194  10 C  s         
+     1     -0.166464   1 C  s                 2      0.157273   1 C  s         
+    40      0.133032  10 C  s                41     -0.124861  10 C  s         
+    12     -0.100741   2 C  px               23      0.101117   5 H  s         
+    13     -0.100226   2 C  py               19      0.093872   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.783818D-01
+              MO Center=  5.1D-01, -1.2D-01,  1.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.414801   6 C  s                45     -0.354028  10 C  s         
+     6     -0.212712   1 C  s                26      0.172624   6 C  s         
+    25     -0.164146   6 C  s                12      0.151848   2 C  px        
+    40      0.115361  10 C  s                41     -0.110419  10 C  s         
+    13     -0.097679   2 C  py               34      0.097591   7 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.176612D-01
+              MO Center=  4.4D-01, -2.7D-01,  2.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.470950   2 C  s                30     -0.279099   6 C  s         
+    45     -0.198872  10 C  s                 6     -0.186864   1 C  s         
+    27     -0.179906   6 C  px                3      0.146414   1 C  px        
+    43     -0.142945  10 C  py               11      0.137684   2 C  s         
+    10     -0.134316   2 C  s                36     -0.125881   8 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.513543D-01
+              MO Center=  4.5D-01, -3.0D-01,  2.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.223711   6 C  py                3     -0.163993   1 C  px        
+    34     -0.157353   7 H  s                32      0.141157   6 C  py        
+    13      0.137430   2 C  py               36      0.135898   8 H  s         
+    12      0.131941   2 C  px               35     -0.126605   7 H  s         
+    43     -0.126197  10 C  py               27      0.121969   6 C  px        
+
+ Vector   10  Occ=2.000000D+00  E=-4.439486D-01
+              MO Center=  2.0D-01, -1.6D-01,  1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      0.189388   6 C  px                4      0.185828   1 C  py        
+    42     -0.180402  10 C  px               12     -0.179202   2 C  px        
+    23     -0.149715   5 H  s                51     -0.150208  12 H  s         
+    30      0.138711   6 C  s                43     -0.136673  10 C  py        
+     8      0.132087   1 C  py               46     -0.132555  10 C  px        
+
+ Vector   11  Occ=2.000000D+00  E=-4.362805D-01
+              MO Center= -4.1D-01,  3.0D-01, -3.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.235588  10 C  pz               38     -0.170343   9 H  s         
+    48      0.169393  10 C  pz                5      0.156299   1 C  pz        
+    39     -0.151107   9 H  s                 4      0.146398   1 C  py        
+    21      0.129458   4 H  s                49      0.128042  11 H  s         
+    43      0.123759  10 C  py               22      0.117688   4 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.880765D-01
+              MO Center= -8.6D-01, -2.2D-02, -3.1D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.279191   1 C  pz                9      0.222989   1 C  pz        
+    19     -0.193485   3 H  s                44     -0.187486  10 C  pz        
+    20     -0.178873   3 H  s                21      0.151615   4 H  s         
+    48     -0.150240  10 C  pz               38      0.147053   9 H  s         
+    43     -0.147297  10 C  py               49     -0.140396  11 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.702019D-01
+              MO Center= -3.1D-01, -5.5D-01,  2.8D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.209103   1 C  py               23     -0.195956   5 H  s         
+    27     -0.195224   6 C  px               24     -0.183486   5 H  s         
+     8      0.170189   1 C  py                3     -0.167923   1 C  px        
+    42      0.144629  10 C  px               36     -0.143397   8 H  s         
+     5     -0.142562   1 C  pz               37     -0.142860   8 H  s         
+
+ Vector   14  Occ=2.000000D+00  E=-3.592439D-01
+              MO Center=  2.1D-01,  5.4D-01, -2.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.271261  10 C  px               12     -0.231132   2 C  px        
+    46      0.226068  10 C  px               51      0.183177  12 H  s         
+    52      0.182525  12 H  s                 3      0.177131   1 C  px        
+    27      0.156944   6 C  px               50     -0.144487  11 H  s         
+    16     -0.143043   2 C  px                7      0.136532   1 C  px        
+
+ Vector   15  Occ=2.000000D+00  E=-3.328087D-01
+              MO Center=  2.9D-01, -2.0D-01,  1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.254591   2 C  py               43     -0.216764  10 C  py        
+    17      0.177124   2 C  py                3     -0.173567   1 C  px        
+    44      0.171726  10 C  pz               47     -0.166496  10 C  py        
+    35      0.164992   7 H  s                 4     -0.159047   1 C  py        
+    28     -0.152361   6 C  py               34      0.148736   7 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.407754D-01
+              MO Center=  6.0D-01, -3.8D-01,  2.9D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.329080   6 C  pz               29      0.302939   6 C  pz        
+    18      0.283059   2 C  pz               14      0.273782   2 C  pz        
+    32      0.184924   6 C  py               28      0.174214   6 C  py        
+    13      0.135365   2 C  py               17      0.134849   2 C  py        
+    39      0.132541   9 H  s                20      0.127492   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.743830D-02
+              MO Center=  5.2D-01, -3.7D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.550818   6 C  pz               18      0.538079   2 C  pz        
+    20      0.340602   3 H  s                14      0.327310   2 C  pz        
+    32     -0.320359   6 C  py               17      0.296361   2 C  py        
+    29     -0.289834   6 C  pz               39      0.290004   9 H  s         
+    22     -0.210887   4 H  s                50     -0.199525  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.176895D-01
+              MO Center= -2.4D-01,  7.5D-02, -1.6D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.233096   1 C  s                45      1.221923  10 C  s         
+    22     -0.665219   4 H  s                39     -0.658409   9 H  s         
+    50     -0.644267  11 H  s                30      0.637024   6 C  s         
+    52     -0.640135  12 H  s                20     -0.628616   3 H  s         
+    24     -0.630863   5 H  s                37     -0.531253   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.548428D-01
+              MO Center= -1.9D-02,  2.0D-01, -1.2D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.858755  12 H  s                46     -0.797301  10 C  px        
+    24      0.785492   5 H  s                50     -0.680004  11 H  s         
+    39     -0.659914   9 H  s                22     -0.576105   4 H  s         
+    37      0.568240   8 H  s                 8      0.479022   1 C  py        
+    20     -0.460028   3 H  s                30     -0.448611   6 C  s         
+
+ Vector   20  Occ=0.000000D+00  E= 1.680731D-01
+              MO Center=  5.2D-01, -5.6D-01,  4.5D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.032383   7 H  s                37     -0.904096   8 H  s         
+    24      0.702188   5 H  s                32      0.679658   6 C  py        
+     8      0.609572   1 C  py               52     -0.471082  12 H  s         
+    22     -0.410752   4 H  s                50      0.398990  11 H  s         
+     6      0.388263   1 C  s                46      0.385277  10 C  px        
+
+ Vector   21  Occ=0.000000D+00  E= 1.828414D-01
+              MO Center= -7.3D-01,  8.5D-02, -2.9D-01, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.779655   1 C  s                45     -1.524703  10 C  s         
+    20     -0.852323   3 H  s                22     -0.855955   4 H  s         
+    39      0.775569   9 H  s                24     -0.746644   5 H  s         
+    50      0.701625  11 H  s                52      0.699322  12 H  s         
+     7     -0.312409   1 C  px               37      0.234053   8 H  s         
+
+ Vector   22  Occ=0.000000D+00  E= 1.898166D-01
+              MO Center=  3.9D-02, -6.1D-02, -2.3D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.072442   6 C  s                39      0.898205   9 H  s         
+    37     -0.710131   8 H  s                20      0.684642   3 H  s         
+    50     -0.684671  11 H  s                22     -0.668998   4 H  s         
+    35     -0.635425   7 H  s                48      0.605144  10 C  pz        
+    45     -0.587487  10 C  s                 8      0.530563   1 C  py        
+
+ Vector   23  Occ=0.000000D+00  E= 1.992945D-01
+              MO Center=  2.7D-01, -2.2D-01,  3.0D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.462597   6 C  s                35     -0.895571   7 H  s         
+    45     -0.811648  10 C  s                37     -0.793625   8 H  s         
+    22      0.703844   4 H  s                 9     -0.665666   1 C  pz        
+    52      0.648648  12 H  s                20     -0.632848   3 H  s         
+    50      0.613096  11 H  s                 6     -0.531741   1 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.074635D-01
+              MO Center= -8.3D-01,  2.9D-01, -5.5D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.071244   3 H  s                39     -1.025527   9 H  s         
+    50      0.993778  11 H  s                 9      0.842189   1 C  pz        
+    22     -0.838848   4 H  s                48     -0.804461  10 C  pz        
+    47     -0.521536  10 C  py                8      0.324651   1 C  py        
+    45     -0.268339  10 C  s                52      0.261582  12 H  s         
+
+ Vector   25  Occ=0.000000D+00  E= 2.348406D-01
+              MO Center=  2.0D-01, -1.9D-01,  2.3D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.068438   5 H  s                52     -1.007735  12 H  s         
+    35     -0.815188   7 H  s                46      0.813638  10 C  px        
+     8      0.685197   1 C  py               37      0.682326   8 H  s         
+    22     -0.609880   4 H  s                45      0.598808  10 C  s         
+    50      0.566711  11 H  s                32     -0.472618   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.543153D-01
+              MO Center= -2.5D-01, -4.0D-02, -1.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.845914   2 C  s                 6     -1.110207   1 C  s         
+    45     -1.066631  10 C  s                 7     -0.999169   1 C  px        
+    47      0.972616  10 C  py               30     -0.727839   6 C  s         
+    16     -0.609791   2 C  px                8     -0.526421   1 C  py        
+    46      0.370264  10 C  px               48     -0.364631  10 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.443211D-01
+              MO Center=  3.0D-01, -1.4D-01,  1.0D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.776998   2 C  py               16      1.341819   2 C  px        
+     7      1.264670   1 C  px               32     -1.213090   6 C  py        
+    45     -1.205703  10 C  s                37      1.154073   8 H  s         
+    47      1.131166  10 C  py                6      1.117110   1 C  s         
+    35     -1.097727   7 H  s                18     -0.764750   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.327841D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.917324   6 C  s                16     -2.583876   2 C  px        
+    31     -2.428654   6 C  px               15     -2.330160   2 C  s         
+    17      1.272874   2 C  py               32      1.169604   6 C  py        
+    18     -1.142504   2 C  pz               33     -0.978316   6 C  pz        
+     8     -0.848868   1 C  py               46      0.810526  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.504381D-01
+              MO Center= -4.0D-01,  1.0D-01, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.590000  10 C  px                8      0.573260   1 C  py        
+    42      0.463723  10 C  px                4     -0.453671   1 C  py        
+     9     -0.369804   1 C  pz               23      0.363653   5 H  s         
+    51      0.355071  12 H  s                47     -0.346951  10 C  py        
+    15     -0.304706   2 C  s                27     -0.301504   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.899717D-01
+              MO Center= -3.9D-01, -5.8D-01,  1.7D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.078910   1 C  px                3     -0.707954   1 C  px        
+    16      0.652000   2 C  px               32     -0.560746   6 C  py        
+    46     -0.444034  10 C  px               31     -0.409281   6 C  px        
+     6      0.366845   1 C  s                48     -0.347815  10 C  pz        
+    27      0.325904   6 C  px               15     -0.302496   2 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.055483D-01
+              MO Center=  4.1D-01, -1.3D-02,  1.4D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.857529  10 C  py               29     -0.601606   6 C  pz        
+     9      0.567089   1 C  pz               33      0.550307   6 C  pz        
+    43     -0.470954  10 C  py               17      0.406046   2 C  py        
+    14     -0.373992   2 C  pz               16     -0.342935   2 C  px        
+    49     -0.284116  11 H  s                45     -0.273272  10 C  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.171858D-01
+              MO Center=  1.8D-01,  1.9D-01, -1.7D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.684364   2 C  px               47     -0.668496  10 C  py        
+    48      0.657225  10 C  pz                8      0.611340   1 C  py        
+    15     -0.570007   2 C  s                43      0.485910  10 C  py        
+    44     -0.481134  10 C  pz                7      0.477032   1 C  px        
+    30     -0.418315   6 C  s                18      0.407651   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.684026D-01
+              MO Center= -2.9D-01,  1.5D-01, -9.5D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.926527  10 C  pz                9     -0.739423   1 C  pz        
+    47      0.613835  10 C  py               44     -0.584951  10 C  pz        
+     8     -0.580456   1 C  py                5      0.457173   1 C  pz        
+    19     -0.341718   3 H  s                38      0.339751   9 H  s         
+     4      0.318198   1 C  py               21      0.310137   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.157038D-01
+              MO Center=  5.9D-01, -2.3D-01,  3.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.681041   6 C  pz               29     -0.601163   6 C  pz        
+    17     -0.577463   2 C  py               16      0.536710   2 C  px        
+    32      0.539085   6 C  py               30     -0.513793   6 C  s         
+    28     -0.479576   6 C  py               48     -0.466074  10 C  pz        
+     9     -0.322411   1 C  pz               14      0.324021   2 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.416381D-01
+              MO Center=  3.8D-01, -5.7D-02,  1.5D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.817228   2 C  px               17      0.766458   2 C  py        
+    13     -0.649495   2 C  py               47      0.630765  10 C  py        
+    30     -0.532533   6 C  s                 8      0.507730   1 C  py        
+    34      0.467775   7 H  s                48     -0.443576  10 C  pz        
+     9     -0.396468   1 C  pz               51     -0.381122  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.519215D-01
+              MO Center=  9.2D-01, -4.8D-01,  4.8D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.645979   8 H  s                 7      0.633952   1 C  px        
+    12     -0.586623   2 C  px               31      0.497313   6 C  px        
+    30      0.457416   6 C  s                16      0.454060   2 C  px        
+    17      0.446924   2 C  py               34     -0.441165   7 H  s         
+    27     -0.414618   6 C  px               46      0.344920  10 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.808283D-01
+              MO Center= -9.7D-02, -3.3D-01,  2.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.532891   2 C  pz                9     -1.005195   1 C  pz        
+    16      0.984747   2 C  px               30     -0.929023   6 C  s         
+    45      0.728759  10 C  s                46     -0.688803  10 C  px        
+    14     -0.629425   2 C  pz                6      0.563725   1 C  s         
+    17     -0.530472   2 C  py                7     -0.483420   1 C  px        
+
+ Vector   38  Occ=0.000000D+00  E= 9.328003D-01
+              MO Center= -1.8D-01, -2.0D-02, -8.4D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.189073   1 C  py               16      1.168131   2 C  px        
+    17     -1.086516   2 C  py               48      1.002999  10 C  pz        
+    30     -0.875659   6 C  s                46     -0.820964  10 C  px        
+     9      0.724765   1 C  pz               47      0.722728  10 C  py        
+    22     -0.706750   4 H  s                50     -0.706303  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.746974D-01
+              MO Center= -6.5D-01,  2.0D-02, -3.0D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.915250   2 C  px               30     -0.818999   6 C  s         
+    18      0.697237   2 C  pz               20     -0.559240   3 H  s         
+     9     -0.554264   1 C  pz                8      0.532698   1 C  py        
+    19      0.530518   3 H  s                17     -0.503228   2 C  py        
+    38      0.483167   9 H  s                21      0.470999   4 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.925072D-01
+              MO Center=  1.9D-01,  9.3D-02, -7.9D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.424638  10 C  px               17     -1.013814   2 C  py        
+    16     -0.925755   2 C  px               52     -0.894959  12 H  s         
+     6     -0.776532   1 C  s                 9     -0.769182   1 C  pz        
+     8      0.761007   1 C  py               24      0.698977   5 H  s         
+    37     -0.692386   8 H  s                42     -0.683854  10 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.041648D+00
+              MO Center= -6.0D-01, -3.8D-02, -2.8D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.824801   3 H  s                18      0.702419   2 C  pz        
+    19     -0.634062   3 H  s                37     -0.532367   8 H  s         
+    50     -0.526611  11 H  s                39      0.522612   9 H  s         
+    21      0.512798   4 H  s                31      0.486613   6 C  px        
+    49      0.486214  11 H  s                22     -0.473903   4 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.055587D+00
+              MO Center=  6.4D-01, -4.6D-01,  4.5D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.381785   6 C  py               35      1.227338   7 H  s         
+    37     -1.221725   8 H  s                31      0.878880   6 C  px        
+    46     -0.787229  10 C  px               22      0.765456   4 H  s         
+    28     -0.683092   6 C  py                8     -0.594662   1 C  py        
+    52      0.548038  12 H  s                33     -0.542236   6 C  pz        
+
+ Vector   43  Occ=0.000000D+00  E= 1.083570D+00
+              MO Center= -4.6D-01,  3.5D-01, -7.7D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.125845   9 H  s                20     -0.908113   3 H  s         
+    38     -0.740799   9 H  s                50     -0.723075  11 H  s         
+    22      0.670391   4 H  s                19      0.548380   3 H  s         
+    48      0.481096  10 C  pz                9     -0.442894   1 C  pz        
+    44     -0.416989  10 C  pz               49      0.418789  11 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.087617D+00
+              MO Center= -4.6D-01, -1.8D-01,  1.8D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.804218   5 H  s                24     -0.604277   5 H  s         
+    32     -0.590641   6 C  py               51     -0.569091  12 H  s         
+    46      0.509321  10 C  px               31     -0.495395   6 C  px        
+    49      0.496204  11 H  s                21     -0.485819   4 H  s         
+    22      0.479848   4 H  s                50     -0.450781  11 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.115210D+00
+              MO Center=  6.9D-02, -2.4D-01,  1.4D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.044367   5 H  s                23     -0.730031   5 H  s         
+    51     -0.733524  12 H  s                52      0.719496  12 H  s         
+    35     -0.610909   7 H  s                30      0.556444   6 C  s         
+    37     -0.516126   8 H  s                 6     -0.512110   1 C  s         
+    31      0.489307   6 C  px               16     -0.383585   2 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.145527D+00
+              MO Center= -5.4D-02,  5.0D-01, -3.7D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.040956  10 C  py               52     -0.976755  12 H  s         
+    17      0.739140   2 C  py               16     -0.656698   2 C  px        
+     6     -0.605556   1 C  s                31     -0.603292   6 C  px        
+    50     -0.593789  11 H  s                46      0.588091  10 C  px        
+    24      0.572014   5 H  s                18     -0.537282   2 C  pz        
+
+ Vector   47  Occ=0.000000D+00  E= 1.163171D+00
+              MO Center= -2.3D-02, -2.8D-01,  2.0D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.594871   2 C  px               30     -1.572003   6 C  s         
+    31      1.358639   6 C  px               17     -1.267143   2 C  py        
+    18      1.117030   2 C  pz               45      0.868434  10 C  s         
+     8      0.792216   1 C  py               35     -0.712709   7 H  s         
+    15      0.637734   2 C  s                12     -0.631337   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.429022D+00
+              MO Center=  5.0D-01, -3.4D-01,  2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.337214   6 C  s                26     -1.263737   6 C  s         
+    11     -0.926883   2 C  s                15      0.874918   2 C  s         
+    16     -0.848828   2 C  px               37     -0.627964   8 H  s         
+    35     -0.598644   7 H  s                 2     -0.548985   1 C  s         
+    45      0.538561  10 C  s                41     -0.525788  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.515532D+00
+              MO Center=  6.6D-01, -4.5D-01,  3.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.076298   2 C  py               32     -2.265169   6 C  py        
+    16      2.227331   2 C  px               45     -1.586893  10 C  s         
+    31     -1.438156   6 C  px               18     -1.338493   2 C  pz        
+     6      1.298787   1 C  s                33      1.041223   6 C  pz        
+     7      0.818445   1 C  px               35     -0.820881   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.752215D+00
+              MO Center=  4.2D-01, -2.5D-01,  1.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.605836   6 C  s                 6     -2.188899   1 C  s         
+    16     -1.812743   2 C  px               45     -1.771097  10 C  s         
+    15     -1.625595   2 C  s                26     -1.281131   6 C  s         
+     2      0.987152   1 C  s                41      0.974084  10 C  s         
+    31     -0.825666   6 C  px               32      0.732086   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.903740D+00
+              MO Center=  1.4D-01, -2.6D-03,  3.6D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.096928   2 C  s                45     -2.929522  10 C  s         
+    30     -2.395117   6 C  s                 6     -2.232147   1 C  s         
+    11     -1.652871   2 C  s                41      1.037945  10 C  s         
+     2      0.781686   1 C  s                31      0.643566   6 C  px        
+    47      0.565009  10 C  py                7     -0.544270   1 C  px        
+
+ Vector   52  Occ=0.000000D+00  E= 2.043773D+00
+              MO Center= -5.8D-01,  8.0D-02, -1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.253916   1 C  s                45     -3.824743  10 C  s         
+    17      2.172408   2 C  py               16      1.652820   2 C  px        
+     2     -1.556369   1 C  s                41      1.438488  10 C  s         
+    18     -0.863500   2 C  pz                7      0.799597   1 C  px        
+    32     -0.793793   6 C  py               47      0.760683  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16168007 y =  -0.23630543 z =   0.10933092
+
+ moments of inertia (a.u.)
+ ------------------
+         209.641525757805         -22.961961287939         -22.021927169973
+         -22.961961287939         248.639254683082          74.745695858511
+         -22.021927169973          74.745695858511         340.960428708020
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.157970     -2.111051     -2.111051      4.064131
+     1   0 1 0      0.046132      3.594712      3.594712     -7.143292
+     1   0 0 1     -0.111099     -1.421828     -1.421828      2.732556
+
+     2   2 0 0    -19.142525    -71.428497    -71.428497    123.714469
+     2   1 1 0      0.362994     -7.098452     -7.098452     14.559898
+     2   1 0 1      0.056031     -6.693073     -6.693073     13.442178
+     2   0 2 0    -19.450151    -60.241095    -60.241095    101.032040
+     2   0 1 1     -0.558055     23.482244     23.482244    -47.522544
+     2   0 0 2    -20.496469    -30.795355    -30.795355     41.094241
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.263575  -1.551085   0.361661   -0.000751   0.000515  -0.002114
+   2 C       0.304186  -0.282711   0.275030   -0.000514   0.001280  -0.001075
+   3 H      -2.892232  -2.081912  -1.552969   -0.002114  -0.001183  -0.001773
+   4 H      -3.694557  -0.261963   1.132589   -0.000219   0.000721  -0.000999
+   5 H      -2.188095  -3.258518   1.518110    0.001857   0.001306  -0.000911
+   6 C       2.420540  -1.317909   1.148466    0.000064  -0.000003  -0.005670
+   7 H       2.403982  -3.088977   2.167232   -0.002315   0.003572  -0.000100
+   8 H       4.217233  -0.356585   0.902853   -0.000873   0.002037  -0.002473
+   9 H       0.028366   1.455697  -3.147778    0.005740  -0.016002   0.005789
+  10 C       0.373425   2.135636  -1.218147   -0.001203   0.002532   0.001408
+  11 H      -1.046057   3.496822  -0.535331    0.000641   0.003743   0.007963
+  12 H       2.228035   3.048557  -1.154211   -0.000313   0.001483  -0.000045
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   2 energy=       -156.369042
+ string: running bead                     3
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     86.1
+   Time prior to 1st pass:     86.1
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3709680225 -2.76D+02  2.43D-04  1.47D-04    86.2
+ d= 0,ls=0.0,diis     2   -156.3709943389 -2.63D-05  9.12D-05  1.18D-05    86.2
+ d= 0,ls=0.0,diis     3   -156.3709946102 -2.71D-07  4.46D-05  1.08D-05    86.2
+ d= 0,ls=0.0,diis     4   -156.3709959018 -1.29D-06  8.91D-06  2.37D-07    86.3
+ d= 0,ls=0.0,diis     5   -156.3709959299 -2.82D-08  2.60D-06  3.29D-08    86.3
+
+
+         Total DFT energy =     -156.370995929929
+      One electron energy =     -444.977638360138
+           Coulomb energy =      193.755978825466
+    Exchange-Corr. energy =      -24.587311809293
+ Nuclear repulsion energy =      119.437975414036
+
+ Numeric. integr. density =       31.999993108306
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012852D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.5D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985399   2 C  s                11      0.110100   2 C  s         
+    15     -0.095502   2 C  s                30      0.033287   6 C  s         
+     1     -0.025483   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011475D+01
+              MO Center= -1.2D+00, -8.0D-01,  1.8D-01, r^2= 1.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.979783   1 C  s                 2      0.112059   1 C  s         
+    40     -0.111650  10 C  s                 6     -0.094755   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011238D+01
+              MO Center=  1.8D-01,  1.1D+00, -6.4D-01, r^2= 1.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.979683  10 C  s                41      0.111597  10 C  s         
+     1      0.110360   1 C  s                45     -0.092677  10 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010075D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.2D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985145   6 C  s                26      0.106521   6 C  s         
+    30     -0.081324   6 C  s                15      0.025620   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.044407D-01
+              MO Center=  1.3D-01, -1.2D-01,  6.0D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.332109   2 C  s                45      0.244183  10 C  s         
+     6      0.232463   1 C  s                30      0.198169   6 C  s         
+    11      0.171243   2 C  s                10     -0.162191   2 C  s         
+    26      0.112966   6 C  s                25     -0.102341   6 C  s         
+    40     -0.102090  10 C  s                41      0.101205  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.896215D-01
+              MO Center= -5.6D-01, -6.9D-02, -1.2D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.505056   1 C  s                45     -0.413144  10 C  s         
+     1     -0.165114   1 C  s                 2      0.156067   1 C  s         
+    40      0.134732  10 C  s                41     -0.126591  10 C  s         
+    23      0.100145   5 H  s                12     -0.099264   2 C  px        
+    13     -0.099612   2 C  py               19      0.093085   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.781922D-01
+              MO Center=  4.9D-01, -1.2D-01,  1.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.414771   6 C  s                45     -0.353284  10 C  s         
+     6     -0.219646   1 C  s                26      0.171961   6 C  s         
+    25     -0.163372   6 C  s                12      0.152038   2 C  px        
+    40      0.115043  10 C  s                41     -0.110081  10 C  s         
+    34      0.096399   7 H  s                13     -0.095144   2 C  py        
+
+ Vector    8  Occ=2.000000D+00  E=-5.176668D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.470378   2 C  s                30     -0.281473   6 C  s         
+    45     -0.193951  10 C  s                 6     -0.187375   1 C  s         
+    27     -0.179470   6 C  px                3      0.143894   1 C  px        
+    43     -0.141098  10 C  py               11      0.138289   2 C  s         
+    10     -0.134704   2 C  s                36     -0.125176   8 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.513846D-01
+              MO Center=  4.7D-01, -3.2D-01,  2.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.228371   6 C  py                3     -0.167277   1 C  px        
+    34     -0.158879   7 H  s                32      0.145689   6 C  py        
+    13      0.143132   2 C  py               36      0.136335   8 H  s         
+    12      0.132214   2 C  px               35     -0.127570   7 H  s         
+    42      0.123257  10 C  px               27      0.121381   6 C  px        
+
+ Vector   10  Occ=2.000000D+00  E=-4.430821D-01
+              MO Center=  1.6D-01, -1.7D-01,  1.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.194843   1 C  py               27      0.192376   6 C  px        
+    42     -0.180317  10 C  px               12     -0.175666   2 C  px        
+    23     -0.153822   5 H  s                51     -0.148812  12 H  s         
+     8      0.139264   1 C  py               30      0.134998   6 C  s         
+    46     -0.132879  10 C  px               43     -0.131092  10 C  py        
+
+ Vector   11  Occ=2.000000D+00  E=-4.333178D-01
+              MO Center= -4.7D-01,  2.8D-01, -3.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.225584  10 C  pz                5      0.179587   1 C  pz        
+    48      0.164500  10 C  pz               38     -0.162171   9 H  s         
+    39     -0.146312   9 H  s                 4      0.136077   1 C  py        
+    43      0.134529  10 C  py                9      0.131592   1 C  pz        
+    49      0.131549  11 H  s                21      0.128126   4 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.860662D-01
+              MO Center= -8.1D-01,  6.9D-02, -3.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.266844   1 C  pz                9      0.213530   1 C  pz        
+    44     -0.202415  10 C  pz               19     -0.185495   3 H  s         
+    20     -0.171377   3 H  s                48     -0.161888  10 C  pz        
+    38      0.155705   9 H  s                21      0.152644   4 H  s         
+    43     -0.149675  10 C  py               49     -0.144151  11 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.699790D-01
+              MO Center= -2.7D-01, -5.0D-01,  2.5D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.206913   1 C  py               23     -0.194606   5 H  s         
+    27     -0.184976   6 C  px               24     -0.182911   5 H  s         
+     8      0.167583   1 C  py               42      0.162223  10 C  px        
+     3     -0.156182   1 C  px                5     -0.146254   1 C  pz        
+    36     -0.142262   8 H  s                37     -0.140081   8 H  s         
+
+ Vector   14  Occ=2.000000D+00  E=-3.617974D-01
+              MO Center=  2.1D-01,  4.6D-01, -2.1D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.258902  10 C  px               12     -0.229642   2 C  px        
+    46      0.216220  10 C  px                3      0.175417   1 C  px        
+    51      0.170239  12 H  s                52      0.166628  12 H  s         
+    27      0.164510   6 C  px               16     -0.142924   2 C  px        
+    50     -0.143324  11 H  s                 7      0.135159   1 C  px        
+
+ Vector   15  Occ=2.000000D+00  E=-3.328041D-01
+              MO Center=  2.7D-01, -2.0D-01,  1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.246209   2 C  py               43     -0.217903  10 C  py        
+     3     -0.185978   1 C  px               17      0.170883   2 C  py        
+    47     -0.168721  10 C  py                4     -0.160583   1 C  py        
+    35      0.158009   7 H  s                44      0.157139  10 C  pz        
+    28     -0.146581   6 C  py               37     -0.144110   8 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.412013D-01
+              MO Center=  6.0D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.331487   6 C  pz               29      0.305309   6 C  pz        
+    18      0.278579   2 C  pz               14      0.269500   2 C  pz        
+    32      0.180535   6 C  py               28      0.169302   6 C  py        
+    13      0.143374   2 C  py               17      0.141262   2 C  py        
+    39      0.131010   9 H  s                20      0.127145   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.622803D-02
+              MO Center=  5.2D-01, -3.5D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.553877   6 C  pz               18      0.528865   2 C  pz        
+    20      0.327162   3 H  s                14      0.324620   2 C  pz        
+    32     -0.311762   6 C  py               17      0.301672   2 C  py        
+    39      0.295204   9 H  s                29     -0.293008   6 C  pz        
+    22     -0.214626   4 H  s                50     -0.202315  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.175381D-01
+              MO Center= -2.1D-01,  5.6D-02, -1.3D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.234904   1 C  s                45      1.208428  10 C  s         
+    22     -0.658198   4 H  s                52     -0.660345  12 H  s         
+    24     -0.647626   5 H  s                30      0.648806   6 C  s         
+    50     -0.634537  11 H  s                39     -0.626805   9 H  s         
+    20     -0.619102   3 H  s                37     -0.542006   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.556071D-01
+              MO Center= -6.2D-02,  2.0D-01, -1.3D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.844622  12 H  s                46     -0.796607  10 C  px        
+    24      0.740435   5 H  s                50     -0.684946  11 H  s         
+    39     -0.649525   9 H  s                22     -0.628104   4 H  s         
+    37      0.580230   8 H  s                20     -0.516156   3 H  s         
+     8      0.478181   1 C  py               30     -0.454787   6 C  s         
+
+ Vector   20  Occ=0.000000D+00  E= 1.669388D-01
+              MO Center=  5.1D-01, -5.7D-01,  4.4D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.043307   7 H  s                37     -0.884414   8 H  s         
+    32      0.682648   6 C  py               24      0.672616   5 H  s         
+     8      0.585257   1 C  py               52     -0.450124  12 H  s         
+     6      0.432590   1 C  s                45     -0.407002  10 C  s         
+    22     -0.403319   4 H  s                50      0.387996  11 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.825096D-01
+              MO Center= -6.9D-01,  7.9D-02, -3.0D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.746454   1 C  s                45     -1.550858  10 C  s         
+    20     -0.834279   3 H  s                24     -0.807236   5 H  s         
+    39      0.788995   9 H  s                22     -0.780503   4 H  s         
+    50      0.723616  11 H  s                52      0.695064  12 H  s         
+     7     -0.286712   1 C  px               47     -0.245493  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.895040D-01
+              MO Center=  1.7D-01, -1.2D-01, -1.7D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.171638   6 C  s                39      0.859154   9 H  s         
+    37     -0.757884   8 H  s                35     -0.692865   7 H  s         
+    45     -0.671105  10 C  s                20      0.638720   3 H  s         
+    22     -0.640233   4 H  s                50     -0.598394  11 H  s         
+    48      0.557575  10 C  pz                8      0.520111   1 C  py        
+
+ Vector   23  Occ=0.000000D+00  E= 1.987381D-01
+              MO Center=  5.1D-02, -2.6D-01,  2.5D-01, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.362143   6 C  s                35     -0.843290   7 H  s         
+    22      0.761421   4 H  s                 9     -0.746853   1 C  pz        
+    20     -0.734586   3 H  s                37     -0.717775   8 H  s         
+    45     -0.715750  10 C  s                50      0.611389  11 H  s         
+    52      0.578550  12 H  s                 6     -0.508659   1 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.057906D-01
+              MO Center= -7.9D-01,  3.9D-01, -5.5D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.038071   9 H  s                50      1.041180  11 H  s         
+    20      0.993641   3 H  s                22     -0.844582   4 H  s         
+    48     -0.820939  10 C  pz                9      0.774663   1 C  pz        
+    47     -0.546788  10 C  py                8      0.356317   1 C  py        
+    45     -0.244658  10 C  s                52      0.239902  12 H  s         
+
+ Vector   25  Occ=0.000000D+00  E= 2.343285D-01
+              MO Center=  2.2D-01, -1.3D-01,  1.8D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.040501   5 H  s                52     -1.036833  12 H  s         
+    46      0.827185  10 C  px               35     -0.772787   7 H  s         
+    37      0.703650   8 H  s                 8      0.677636   1 C  py        
+    22     -0.596702   4 H  s                45      0.556395  10 C  s         
+    50      0.543807  11 H  s                32     -0.468067   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.514570D-01
+              MO Center= -2.5D-01, -3.6D-02, -9.7D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.816502   2 C  s                 6     -1.120633   1 C  s         
+    45     -1.043178  10 C  s                 7     -0.993399   1 C  px        
+    47      0.944983  10 C  py               30     -0.714651   6 C  s         
+    16     -0.609095   2 C  px                8     -0.513689   1 C  py        
+    48     -0.388249  10 C  pz               18     -0.360452   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.434682D-01
+              MO Center=  3.0D-01, -1.5D-01,  1.1D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.768500   2 C  py               16      1.301757   2 C  px        
+     7      1.256533   1 C  px               32     -1.194366   6 C  py        
+    45     -1.159993  10 C  s                37      1.147881   8 H  s         
+    47      1.114395  10 C  py                6      1.096026   1 C  s         
+    35     -1.091928   7 H  s                18     -0.767865   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.318878D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.894853   6 C  s                16     -2.571715   2 C  px        
+    31     -2.402521   6 C  px               15     -2.320310   2 C  s         
+    17      1.237071   2 C  py               32      1.171523   6 C  py        
+    18     -1.153227   2 C  pz               33     -0.995910   6 C  pz        
+     8     -0.843509   1 C  py               46      0.803828  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.511137D-01
+              MO Center= -3.9D-01,  8.6D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.595168  10 C  px                8      0.569265   1 C  py        
+    42      0.462374  10 C  px                4     -0.449236   1 C  py        
+     9     -0.370154   1 C  pz               23      0.365339   5 H  s         
+    51      0.353268  12 H  s                47     -0.320864  10 C  py        
+    27     -0.312834   6 C  px               15     -0.275723   2 C  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.914576D-01
+              MO Center= -4.1D-01, -5.9D-01,  1.8D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.099750   1 C  px                3     -0.716250   1 C  px        
+    16      0.656814   2 C  px               32     -0.579863   6 C  py        
+    46     -0.451727  10 C  px               31     -0.405622   6 C  px        
+     6      0.367023   1 C  s                48     -0.351070  10 C  pz        
+    27      0.322274   6 C  px               15     -0.288171   2 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.034853D-01
+              MO Center=  4.0D-01,  2.8D-02, -1.4D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.862393  10 C  py               29     -0.590175   6 C  pz        
+     9      0.551286   1 C  pz               33      0.535955   6 C  pz        
+    43     -0.492096  10 C  py               17      0.401896   2 C  py        
+    14     -0.371759   2 C  pz               16     -0.353130   2 C  px        
+    49     -0.290416  11 H  s                15      0.286005   2 C  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.148025D-01
+              MO Center=  2.0D-01,  2.0D-01, -1.7D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.687111  10 C  pz               47      0.667686  10 C  py        
+    16     -0.658159   2 C  px                8     -0.598970   1 C  py        
+    15      0.593190   2 C  s                44      0.481915  10 C  pz        
+    43     -0.478180  10 C  py                7     -0.447345   1 C  px        
+    18     -0.417753   2 C  pz               30      0.402020   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.693552D-01
+              MO Center= -3.4D-01,  1.2D-01, -8.7D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.911734  10 C  pz                9     -0.792602   1 C  pz        
+     8     -0.576864   1 C  py               44     -0.567538  10 C  pz        
+    47      0.567735  10 C  py                5      0.480994   1 C  pz        
+    19     -0.344660   3 H  s                38      0.334237   9 H  s         
+     4      0.329076   1 C  py               21      0.310706   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.141165D-01
+              MO Center=  6.4D-01, -2.7D-01,  3.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.746455   6 C  pz               29     -0.653601   6 C  pz        
+    32      0.515435   6 C  py               17     -0.503918   2 C  py        
+    28     -0.455867   6 C  py               16      0.426625   2 C  px        
+    48     -0.409832  10 C  pz               30     -0.382426   6 C  s         
+    14      0.347214   2 C  pz               13      0.274152   2 C  py        
+
+ Vector   35  Occ=0.000000D+00  E= 8.404964D-01
+              MO Center=  3.2D-01, -1.5D-01,  1.6D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.846994   2 C  py               16      0.722720   2 C  px        
+    47      0.671152  10 C  py               13     -0.643930   2 C  py        
+     8      0.506572   1 C  py               34      0.486386   7 H  s         
+    48     -0.483587  10 C  pz                7      0.427253   1 C  px        
+    30     -0.404632   6 C  s                51     -0.362823  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.497926D-01
+              MO Center=  9.4D-01, -5.1D-01,  4.9D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.646637   8 H  s                 7      0.632759   1 C  px        
+    12     -0.563560   2 C  px               31      0.515821   6 C  px        
+    30      0.499133   6 C  s                34     -0.455219   7 H  s         
+    17      0.438233   2 C  py               27     -0.435861   6 C  px        
+    16      0.378387   2 C  px               46      0.377720  10 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.861948D-01
+              MO Center= -8.0D-02, -2.0D-01,  1.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.487348   2 C  pz               16      1.179048   2 C  px        
+    30     -1.056907   6 C  s                 9     -1.028630   1 C  pz        
+    46     -0.758375  10 C  px               45      0.733862  10 C  s         
+     6      0.627897   1 C  s                14     -0.575005   2 C  pz        
+    17     -0.471338   2 C  py               20     -0.466477   3 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.326082D-01
+              MO Center= -1.8D-01, -1.3D-02, -8.5D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.160327   1 C  py               16      1.141483   2 C  px        
+    17     -1.041263   2 C  py               48      0.994627  10 C  pz        
+    30     -0.832849   6 C  s                46     -0.820363  10 C  px        
+     9      0.766844   1 C  pz               47      0.714619  10 C  py        
+    22     -0.700980   4 H  s                50     -0.698113  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.706806D-01
+              MO Center= -6.3D-01,  8.1D-02, -3.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.950524   2 C  px               30     -0.817342   6 C  s         
+    18      0.648668   2 C  pz               19      0.518697   3 H  s         
+    20     -0.505317   3 H  s                 8      0.502534   1 C  py        
+    17     -0.493288   2 C  py               38      0.492855   9 H  s         
+    21      0.475067   4 H  s                 9     -0.464130   1 C  pz        
+
+ Vector   40  Occ=0.000000D+00  E= 9.918572D-01
+              MO Center=  1.6D-01,  2.1D-02, -4.9D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.384884  10 C  px               17     -1.023599   2 C  py        
+    16     -0.878437   2 C  px               52     -0.856272  12 H  s         
+     8      0.803461   1 C  py                9     -0.767798   1 C  pz        
+     6     -0.748853   1 C  s                24      0.723383   5 H  s         
+    37     -0.692266   8 H  s                35      0.668564   7 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.040723D+00
+              MO Center= -6.2D-01,  1.7D-02, -3.1D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.799863   3 H  s                18      0.714056   2 C  pz        
+    19     -0.629300   3 H  s                39      0.546515   9 H  s         
+    50     -0.549140  11 H  s                21      0.513209   4 H  s         
+    49      0.499505  11 H  s                38     -0.496123   9 H  s         
+    22     -0.485791   4 H  s                37     -0.471855   8 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.053325D+00
+              MO Center=  7.1D-01, -4.8D-01,  4.7D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.413673   6 C  py               35      1.253006   7 H  s         
+    37     -1.229033   8 H  s                31      0.873195   6 C  px        
+    46     -0.776952  10 C  px               22      0.724018   4 H  s         
+    28     -0.701562   6 C  py                8     -0.580834   1 C  py        
+    33     -0.554018   6 C  pz               52      0.529230  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.080291D+00
+              MO Center= -6.8D-01,  3.8D-01, -7.4D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.110837   9 H  s                20     -0.948583   3 H  s         
+    50     -0.836258  11 H  s                22      0.773005   4 H  s         
+    38     -0.717804   9 H  s                19      0.555114   3 H  s         
+     9     -0.532826   1 C  pz               48      0.520009  10 C  pz        
+    49      0.516163  11 H  s                21     -0.450879   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.088335D+00
+              MO Center= -3.1D-01, -2.8D-01,  1.9D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.849211   5 H  s                24     -0.661796   5 H  s         
+    51     -0.646822  12 H  s                32     -0.559310   6 C  py        
+    46      0.497093  10 C  px               17     -0.484296   2 C  py        
+    31     -0.472501   6 C  px               16     -0.457254   2 C  px        
+     7     -0.401911   1 C  px               52      0.397505  12 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.112815D+00
+              MO Center=  2.7D-01, -1.2D-01,  1.1D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.974685   5 H  s                52      0.841707  12 H  s         
+    51     -0.788730  12 H  s                23     -0.693776   5 H  s         
+    35     -0.614344   7 H  s                37     -0.592382   8 H  s         
+    31      0.571495   6 C  px               30      0.487927   6 C  s         
+     6     -0.465663   1 C  s                27     -0.382441   6 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.145016D+00
+              MO Center= -3.8D-01,  4.6D-01, -4.1D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.955731  10 C  py               52     -0.933334  12 H  s         
+    24      0.668697   5 H  s                 8      0.646019   1 C  py        
+    46      0.628261  10 C  px                6     -0.600960   1 C  s         
+    50     -0.577260  11 H  s                38      0.520856   9 H  s         
+    49      0.519828  11 H  s                17      0.510064   2 C  py        
+
+ Vector   47  Occ=0.000000D+00  E= 1.161523D+00
+              MO Center=  9.6D-02, -2.7D-01,  2.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.672533   2 C  px               30     -1.618761   6 C  s         
+    31      1.405720   6 C  px               17     -1.345192   2 C  py        
+    18      1.211402   2 C  pz               45      0.803545  10 C  s         
+    35     -0.741595   7 H  s                 8      0.715226   1 C  py        
+    15      0.680145   2 C  s                37     -0.668675   8 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.426548D+00
+              MO Center=  4.9D-01, -3.3D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.317597   6 C  s                26     -1.257978   6 C  s         
+    11     -0.928490   2 C  s                15      0.872116   2 C  s         
+    16     -0.831698   2 C  px               37     -0.620669   8 H  s         
+    35     -0.592021   7 H  s                 2     -0.543778   1 C  s         
+    45      0.540310  10 C  s                41     -0.535112  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.515149D+00
+              MO Center=  6.5D-01, -4.4D-01,  4.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.052305   2 C  py               32     -2.265508   6 C  py        
+    16      2.206301   2 C  px               45     -1.528248  10 C  s         
+    31     -1.418116   6 C  px               18     -1.318409   2 C  pz        
+     6      1.274418   1 C  s                33      1.026365   6 C  pz        
+     7      0.819657   1 C  px               35     -0.813459   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.747855D+00
+              MO Center=  4.4D-01, -2.4D-01,  1.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.639655   6 C  s                 6     -2.121894   1 C  s         
+    16     -1.810239   2 C  px               45     -1.784392  10 C  s         
+    15     -1.672792   2 C  s                26     -1.290895   6 C  s         
+    41      0.974707  10 C  s                 2      0.963120   1 C  s         
+    31     -0.839258   6 C  px               32      0.708705   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.908335D+00
+              MO Center=  1.1D-01, -3.5D-02,  3.6D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.044206   2 C  s                45     -2.848273  10 C  s         
+     6     -2.372589   1 C  s                30     -2.320655   6 C  s         
+    11     -1.647476   2 C  s                41      1.009939  10 C  s         
+     2      0.837952   1 C  s                31      0.623406   6 C  px        
+     7     -0.571901   1 C  px               47      0.532539  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.039811D+00
+              MO Center= -5.7D-01,  1.1D-01, -2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.167925   1 C  s                45     -3.864490  10 C  s         
+    17      2.164604   2 C  py               16      1.631193   2 C  px        
+     2     -1.541441   1 C  s                41      1.451617  10 C  s         
+    18     -0.886362   2 C  pz               32     -0.832455   6 C  py        
+     7      0.779996   1 C  px               47      0.741233  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16042135 y =  -0.23384344 z =   0.11176061
+
+ moments of inertia (a.u.)
+ ------------------
+         211.688273189067         -22.822927216297         -22.841815852031
+         -22.822927216297         250.315468349669          75.970769042869
+         -22.841815852031          75.970769042869         342.125038737301
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.156023     -2.081243     -2.081243      4.006463
+     1   0 1 0      0.045765      3.539235      3.539235     -7.032705
+     1   0 0 1     -0.119146     -1.446868     -1.446868      2.774591
+
+     2   2 0 0    -19.135889    -71.548717    -71.548717    123.961544
+     2   1 1 0      0.316594     -7.049879     -7.049879     14.416352
+     2   1 0 1      0.084600     -6.938605     -6.938605     13.961810
+     2   0 2 0    -19.431200    -60.514124    -60.514124    101.597048
+     2   0 1 1     -0.632381     23.869867     23.869867    -48.372115
+     2   0 0 2    -20.505302    -31.197589    -31.197589     41.889876
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.266712  -1.553010   0.364752   -0.001295   0.000188  -0.001264
+   2 C       0.307069  -0.284571   0.275204    0.000250   0.001127   0.001725
+   3 H      -2.888492  -2.064126  -1.560589   -0.001766  -0.000956  -0.003001
+   4 H      -3.697112  -0.259909   1.142776   -0.001342   0.001912  -0.000507
+   5 H      -2.192537  -3.272859   1.510546    0.001974  -0.000147  -0.000071
+   6 C       2.422111  -1.315025   1.172268    0.001219  -0.000238  -0.002525
+   7 H       2.413808  -3.109303   2.163531   -0.001759   0.000531   0.000019
+   8 H       4.220286  -0.353794   0.913228   -0.000164   0.002615  -0.002976
+   9 H      -0.018185   1.551666  -3.185216    0.002929  -0.010959   0.002024
+  10 C       0.370018   2.141001  -1.229449   -0.000453   0.001796   0.001096
+  11 H      -1.056417   3.496838  -0.550440   -0.000589   0.002971   0.004992
+  12 H       2.230204   3.048413  -1.155895    0.000996   0.001161   0.000488
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   3 energy=       -156.370996
+ string: running bead                     4
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     86.6
+   Time prior to 1st pass:     86.6
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3716723876 -2.76D+02  3.65D-04  3.31D-04    86.6
+ d= 0,ls=0.0,diis     2   -156.3717272874 -5.49D-05  1.52D-04  2.55D-05    86.7
+ d= 0,ls=0.0,diis     3   -156.3717273514 -6.39D-08  7.96D-05  2.68D-05    86.7
+ d= 0,ls=0.0,diis     4   -156.3717305735 -3.22D-06  1.76D-05  1.24D-06    86.7
+ d= 0,ls=0.0,diis     5   -156.3717307402 -1.67D-07  2.71D-06  3.39D-08    86.8
+
+
+         Total DFT energy =     -156.371730740214
+      One electron energy =     -444.594158762068
+           Coulomb energy =      193.559413275716
+    Exchange-Corr. energy =      -24.579308424350
+ Nuclear repulsion energy =      119.242323170488
+
+ Numeric. integr. density =       32.000002909710
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012926D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.4D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985399   2 C  s                11      0.110032   2 C  s         
+    15     -0.095154   2 C  s                30      0.033153   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011527D+01
+              MO Center= -1.2D+00, -7.9D-01,  1.8D-01, r^2= 1.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.977911   1 C  s                40     -0.127246  10 C  s         
+     2      0.111843   1 C  s                 6     -0.094438   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011321D+01
+              MO Center=  1.7D-01,  1.1D+00, -6.4D-01, r^2= 1.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.977774  10 C  s                 1      0.125969   1 C  s         
+    41      0.111289  10 C  s                45     -0.092150  10 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010165D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.3D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985139   6 C  s                26      0.106495   6 C  s         
+    30     -0.081240   6 C  s                15      0.025653   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.033745D-01
+              MO Center=  1.3D-01, -1.2D-01,  6.2D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.331674   2 C  s                45      0.242605  10 C  s         
+     6      0.233814   1 C  s                30      0.199883   6 C  s         
+    11      0.171404   2 C  s                10     -0.162091   2 C  s         
+    26      0.113452   6 C  s                25     -0.102841   6 C  s         
+    40     -0.101372  10 C  s                41      0.100589  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.888916D-01
+              MO Center= -5.5D-01, -5.3D-02, -1.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.501952   1 C  s                45     -0.416642  10 C  s         
+     1     -0.164203   1 C  s                 2      0.155250   1 C  s         
+    40      0.135902  10 C  s                41     -0.127776  10 C  s         
+    13     -0.099725   2 C  py               23      0.099559   5 H  s         
+    12     -0.097865   2 C  px               19      0.092465   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.780857D-01
+              MO Center=  4.8D-01, -1.2D-01,  1.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.414879   6 C  s                45     -0.351451  10 C  s         
+     6     -0.225060   1 C  s                26      0.171633   6 C  s         
+    25     -0.162988   6 C  s                12      0.152452   2 C  px        
+    40      0.114436  10 C  s                41     -0.109513  10 C  s         
+    34      0.095834   7 H  s                13     -0.093412   2 C  py        
+
+ Vector    8  Occ=2.000000D+00  E=-5.174871D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.470151   2 C  s                30     -0.282345   6 C  s         
+    45     -0.192077  10 C  s                 6     -0.187473   1 C  s         
+    27     -0.179087   6 C  px                3      0.142726   1 C  px        
+    43     -0.140100  10 C  py               11      0.138584   2 C  s         
+    10     -0.134890   2 C  s                34     -0.125184   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.516031D-01
+              MO Center=  4.8D-01, -3.1D-01,  2.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.228724   6 C  py                3     -0.167589   1 C  px        
+    34     -0.158812   7 H  s                32      0.146576   6 C  py        
+    13      0.144645   2 C  py               36      0.136382   8 H  s         
+    12      0.131329   2 C  px               35     -0.127346   7 H  s         
+    42      0.126681  10 C  px               27      0.121884   6 C  px        
+
+ Vector   10  Occ=2.000000D+00  E=-4.425216D-01
+              MO Center=  1.5D-01, -1.8D-01,  1.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.197830   1 C  py               27      0.192929   6 C  px        
+    42     -0.180777  10 C  px               12     -0.174304   2 C  px        
+    23     -0.155101   5 H  s                51     -0.148301  12 H  s         
+     8      0.141748   1 C  py               30      0.133881   6 C  s         
+    46     -0.133385  10 C  px               43     -0.127948  10 C  py        
+
+ Vector   11  Occ=2.000000D+00  E=-4.315775D-01
+              MO Center= -5.1D-01,  2.5D-01, -3.4D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.219714  10 C  pz                5      0.190562   1 C  pz        
+    48      0.161304  10 C  pz               38     -0.155804   9 H  s         
+    39     -0.142182   9 H  s                 9      0.140072   1 C  pz        
+    43      0.136009  10 C  py                4      0.132413   1 C  py        
+    49      0.132378  11 H  s                14      0.129273   2 C  pz        
+
+ Vector   12  Occ=2.000000D+00  E=-3.847695D-01
+              MO Center= -7.9D-01,  1.3D-01, -3.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.258435   1 C  pz               44     -0.211922  10 C  pz        
+     9      0.207132   1 C  pz               19     -0.179659   3 H  s         
+    48     -0.169662  10 C  pz               20     -0.165974   3 H  s         
+    38      0.159558   9 H  s                21      0.154142   4 H  s         
+    43     -0.149253  10 C  py               49     -0.147419  11 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.699192D-01
+              MO Center= -2.1D-01, -4.4D-01,  2.2D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.204780   1 C  py               23     -0.192466   5 H  s         
+    24     -0.181312   5 H  s                42      0.178856  10 C  px        
+    27     -0.173228   6 C  px                8      0.165105   1 C  py        
+     5     -0.147442   1 C  pz                3     -0.144558   1 C  px        
+    36     -0.140633   8 H  s                37     -0.136639   8 H  s         
+
+ Vector   14  Occ=2.000000D+00  E=-3.631153D-01
+              MO Center=  1.8D-01,  3.8D-01, -1.8D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42     -0.245526  10 C  px               12      0.231756   2 C  px        
+    46     -0.205784  10 C  px                3     -0.180185   1 C  px        
+    27     -0.174343   6 C  px               51     -0.158545  12 H  s         
+    52     -0.153785  12 H  s                16      0.144927   2 C  px        
+     7     -0.138863   1 C  px               50      0.138785  11 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.327086D-01
+              MO Center=  2.5D-01, -2.0D-01,  1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.242159   2 C  py               43     -0.219712  10 C  py        
+     3     -0.191437   1 C  px               47     -0.170803  10 C  py        
+    17      0.168080   2 C  py                4     -0.160141   1 C  py        
+    35      0.154405   7 H  s                44      0.148841  10 C  pz        
+     7     -0.147811   1 C  px               37     -0.144661   8 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.414454D-01
+              MO Center=  6.0D-01, -3.7D-01,  3.1D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.331353   6 C  pz               29      0.305273   6 C  pz        
+    18      0.275254   2 C  pz               14      0.266879   2 C  pz        
+    32      0.180226   6 C  py               28      0.168370   6 C  py        
+    13      0.147860   2 C  py               17      0.145396   2 C  py        
+    39      0.130235   9 H  s                20      0.126584   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.566569D-02
+              MO Center=  5.2D-01, -3.5D-01,  2.8D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.553585   6 C  pz               18      0.524200   2 C  pz        
+    14      0.322640   2 C  pz               20      0.316585   3 H  s         
+    32     -0.309865   6 C  py               17      0.305112   2 C  py        
+    29     -0.294026   6 C  pz               39      0.293817   9 H  s         
+    22     -0.220994   4 H  s                50     -0.209307  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.171100D-01
+              MO Center= -2.0D-01,  4.8D-02, -1.2D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.230122   1 C  s                45      1.201782  10 C  s         
+    52     -0.669239  12 H  s                24     -0.654416   5 H  s         
+    30      0.655206   6 C  s                22     -0.650462   4 H  s         
+    50     -0.628107  11 H  s                20     -0.613147   3 H  s         
+    39     -0.613515   9 H  s                37     -0.544884   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.555763D-01
+              MO Center= -8.3D-02,  2.0D-01, -1.4D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.834800  12 H  s                46      0.797647  10 C  px        
+    24     -0.716045   5 H  s                50      0.681181  11 H  s         
+    22      0.646111   4 H  s                39      0.647981   9 H  s         
+    37     -0.583563   8 H  s                20      0.550273   3 H  s         
+     8     -0.476964   1 C  py               30      0.458639   6 C  s         
+
+ Vector   20  Occ=0.000000D+00  E= 1.661408D-01
+              MO Center=  5.1D-01, -5.7D-01,  4.3D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.040142   7 H  s                37     -0.882171   8 H  s         
+    32      0.681848   6 C  py               24      0.660978   5 H  s         
+     8      0.574070   1 C  py                6      0.448320   1 C  s         
+    52     -0.444348  12 H  s                45     -0.426727  10 C  s         
+    22     -0.394726   4 H  s                46      0.370259  10 C  px        
+
+ Vector   21  Occ=0.000000D+00  E= 1.820512D-01
+              MO Center= -6.8D-01,  8.7D-02, -3.1D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.722785   1 C  s                45     -1.567977  10 C  s         
+    24     -0.824761   5 H  s                20     -0.814790   3 H  s         
+    39      0.804852   9 H  s                22     -0.755443   4 H  s         
+    50      0.725320  11 H  s                52      0.697798  12 H  s         
+     7     -0.277901   1 C  px               47     -0.246936  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.897191D-01
+              MO Center=  1.9D-01, -1.4D-01, -1.4D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.201735   6 C  s                39      0.832662   9 H  s         
+    37     -0.759435   8 H  s                35     -0.713552   7 H  s         
+    45     -0.661407  10 C  s                20      0.630717   3 H  s         
+    22     -0.620322   4 H  s                50     -0.590589  11 H  s         
+    48      0.549459  10 C  pz               52      0.523345  12 H  s         
+
+ Vector   23  Occ=0.000000D+00  E= 1.979667D-01
+              MO Center=  6.9D-03, -2.5D-01,  2.4D-01, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.331012   6 C  s                35     -0.827729   7 H  s         
+     9     -0.760571   1 C  pz               22      0.762832   4 H  s         
+    20     -0.747363   3 H  s                37     -0.697876   8 H  s         
+    45     -0.682610  10 C  s                50      0.618731  11 H  s         
+    52      0.558167  12 H  s                48     -0.513220  10 C  pz        
+
+ Vector   24  Occ=0.000000D+00  E= 2.044988D-01
+              MO Center= -8.0D-01,  4.2D-01, -5.3D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.050919  11 H  s                39     -1.020712   9 H  s         
+    20      0.966656   3 H  s                22     -0.873732   4 H  s         
+    48     -0.815564  10 C  pz                9      0.755503   1 C  pz        
+    47     -0.543267  10 C  py                8      0.388207   1 C  py        
+     7     -0.223764   1 C  px               45     -0.223683  10 C  s         
+
+ Vector   25  Occ=0.000000D+00  E= 2.342187D-01
+              MO Center=  2.4D-01, -1.0D-01,  1.5D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.053743  12 H  s                24      1.027580   5 H  s         
+    46      0.839589  10 C  px               35     -0.752276   7 H  s         
+    37      0.722158   8 H  s                 8      0.661005   1 C  py        
+    22     -0.577203   4 H  s                50      0.527725  11 H  s         
+    45      0.522658  10 C  s                32     -0.469699   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.497413D-01
+              MO Center= -2.5D-01, -3.0D-02, -9.9D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.802410   2 C  s                 6     -1.117124   1 C  s         
+    45     -1.042807  10 C  s                 7     -0.982005   1 C  px        
+    47      0.932317  10 C  py               30     -0.707089   6 C  s         
+    16     -0.608090   2 C  px                8     -0.517326   1 C  py        
+    48     -0.410007  10 C  pz               18     -0.355816   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.428126D-01
+              MO Center=  3.0D-01, -1.6D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.762656   2 C  py               16      1.280601   2 C  px        
+     7      1.252416   1 C  px               32     -1.184046   6 C  py        
+    37      1.143373   8 H  s                45     -1.138584  10 C  s         
+    47      1.102939  10 C  py               35     -1.091381   7 H  s         
+     6      1.084954   1 C  s                18     -0.771474   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.316572D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.881853   6 C  s                16     -2.558918   2 C  px        
+    31     -2.386889   6 C  px               15     -2.315684   2 C  s         
+    17      1.215647   2 C  py               18     -1.165926   2 C  pz        
+    32      1.161859   6 C  py               33     -1.017736   6 C  pz        
+     8     -0.836711   1 C  py               46      0.800622  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.517131D-01
+              MO Center= -3.8D-01,  7.7D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.600307  10 C  px                8      0.569094   1 C  py        
+    42      0.462366  10 C  px                4     -0.447988   1 C  py        
+     9     -0.370017   1 C  pz               23      0.366148   5 H  s         
+    51      0.351925  12 H  s                27     -0.317248   6 C  px        
+    47     -0.307927  10 C  py                5      0.273084   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.927602D-01
+              MO Center= -4.3D-01, -5.9D-01,  1.8D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.111793   1 C  px                3     -0.720906   1 C  px        
+    16      0.653866   2 C  px               32     -0.588626   6 C  py        
+    46     -0.457352  10 C  px               31     -0.408066   6 C  px        
+     6      0.364566   1 C  s                48     -0.349899  10 C  pz        
+    27      0.319142   6 C  px               15     -0.280965   2 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.028292D-01
+              MO Center=  4.0D-01,  1.9D-02, -1.5D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.844361  10 C  py               29     -0.588449   6 C  pz        
+     9      0.543455   1 C  pz               33      0.530002   6 C  pz        
+    43     -0.491847  10 C  py               17      0.385870   2 C  py        
+    14     -0.376822   2 C  pz               16     -0.351274   2 C  px        
+    15      0.293110   2 C  s                49     -0.289159  11 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.131101D-01
+              MO Center=  2.2D-01,  2.3D-01, -3.6D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.703824  10 C  pz               47     -0.685208  10 C  py        
+    16      0.655072   2 C  px               15     -0.607504   2 C  s         
+     8      0.591082   1 C  py               43      0.482852  10 C  py        
+    44     -0.483633  10 C  pz                7      0.430480   1 C  px        
+    18      0.431048   2 C  pz               30     -0.401858   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.699653D-01
+              MO Center= -3.6D-01,  1.1D-01, -9.4D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.902624  10 C  pz                9     -0.819389   1 C  pz        
+     8     -0.572062   1 C  py               44     -0.556770  10 C  pz        
+    47      0.546954  10 C  py                5      0.493136   1 C  pz        
+    19     -0.343304   3 H  s                 4      0.331755   1 C  py        
+    38      0.329119   9 H  s                21      0.312410   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.136079D-01
+              MO Center=  6.7D-01, -3.0D-01,  3.5D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.777844   6 C  pz               29     -0.677228   6 C  pz        
+    32      0.506279   6 C  py               17     -0.460250   2 C  py        
+    28     -0.445484   6 C  py               14      0.365244   2 C  pz        
+    48     -0.366184  10 C  pz               16      0.359522   2 C  px        
+    30     -0.301659   6 C  s                18     -0.294982   2 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.398103D-01
+              MO Center=  2.6D-01, -1.7D-01,  1.5D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.887421   2 C  py               47      0.694662  10 C  py        
+    16      0.685903   2 C  px               13     -0.640931   2 C  py        
+     8      0.506375   1 C  py               48     -0.485128  10 C  pz        
+    34      0.476213   7 H  s                 7      0.472553   1 C  px        
+    51     -0.361741  12 H  s                23      0.351686   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.485240D-01
+              MO Center=  1.0D+00, -5.4D-01,  5.1D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.653645   8 H  s                 7      0.613712   1 C  px        
+    12     -0.546661   2 C  px               31      0.529176   6 C  px        
+    30      0.523039   6 C  s                34     -0.478371   7 H  s         
+    27     -0.449149   6 C  px               17      0.407481   2 C  py        
+    46      0.389837  10 C  px               16      0.327023   2 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.903619D-01
+              MO Center= -8.3D-02, -1.3D-01,  1.0D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.426801   2 C  pz               16      1.304799   2 C  px        
+    30     -1.148722   6 C  s                 9     -1.014141   1 C  pz        
+    46     -0.825442  10 C  px               45      0.740338  10 C  s         
+     6      0.662908   1 C  s                14     -0.523345   2 C  pz        
+    48     -0.497050  10 C  pz               52      0.494054  12 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.313730D-01
+              MO Center= -1.7D-01, -1.6D-02, -8.5D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.124033   1 C  py               16      1.068202   2 C  px        
+    48      1.013994  10 C  pz               17     -1.008695   2 C  py        
+     9      0.826991   1 C  pz               46     -0.778951  10 C  px        
+    30     -0.753425   6 C  s                47      0.716228  10 C  py        
+    22     -0.688266   4 H  s                50     -0.682291  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.679242D-01
+              MO Center= -6.1D-01,  1.2D-01, -3.3D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.974096   2 C  px               30     -0.812932   6 C  s         
+    18      0.607227   2 C  pz               19      0.511271   3 H  s         
+    38      0.498623   9 H  s                46     -0.500491  10 C  px        
+    21      0.476823   4 H  s                 8      0.474161   1 C  py        
+    17     -0.473733   2 C  py               20     -0.474010   3 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.910977D-01
+              MO Center=  1.4D-01, -2.0D-02, -3.3D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.362072  10 C  px               17     -1.033691   2 C  py        
+    16     -0.838384   2 C  px                8      0.832394   1 C  py        
+    52     -0.831883  12 H  s                 9     -0.763023   1 C  pz        
+    24      0.737738   5 H  s                 6     -0.727037   1 C  s         
+    37     -0.692328   8 H  s                 7     -0.663230   1 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.039920D+00
+              MO Center= -6.6D-01,  7.1D-02, -3.3D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.775440   3 H  s                18      0.723599   2 C  pz        
+    19     -0.624867   3 H  s                39      0.567239   9 H  s         
+    50     -0.567404  11 H  s                21      0.523649   4 H  s         
+    38     -0.516609   9 H  s                22     -0.513626   4 H  s         
+    49      0.514643  11 H  s                33     -0.420862   6 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.052022D+00
+              MO Center=  7.9D-01, -5.1D-01,  4.9D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.442510   6 C  py               35      1.279137   7 H  s         
+    37     -1.252645   8 H  s                31      0.892948   6 C  px        
+    46     -0.763649  10 C  px               28     -0.716469   6 C  py        
+    22      0.671696   4 H  s                33     -0.577196   6 C  pz        
+     8     -0.568049   1 C  py               52      0.505345  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077902D+00
+              MO Center= -7.9D-01,  3.9D-01, -7.1D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.083000   9 H  s                20     -0.966372   3 H  s         
+    50     -0.877444  11 H  s                22      0.818778   4 H  s         
+    38     -0.691623   9 H  s                19      0.568261   3 H  s         
+     9     -0.557222   1 C  pz               49      0.544350  11 H  s         
+    48      0.536671  10 C  pz               21     -0.486792   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.088636D+00
+              MO Center= -2.6D-01, -3.2D-01,  1.8D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.865593   5 H  s                24     -0.691827   5 H  s         
+    51     -0.669608  12 H  s                32     -0.538850   6 C  py        
+    17     -0.532164   2 C  py               46      0.474823  10 C  px        
+    16     -0.456147   2 C  px               31     -0.453510   6 C  px        
+    52      0.445295  12 H  s                 7     -0.429865   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.111097D+00
+              MO Center=  3.7D-01, -4.9D-02,  8.0D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.935570   5 H  s                52      0.907302  12 H  s         
+    51     -0.814251  12 H  s                23     -0.676746   5 H  s         
+    37     -0.625603   8 H  s                35     -0.610932   7 H  s         
+    31      0.606194   6 C  px               30      0.449076   6 C  s         
+     6     -0.433951   1 C  s                27     -0.391389   6 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.144022D+00
+              MO Center= -5.4D-01,  4.2D-01, -4.1D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.896691  12 H  s                47      0.887449  10 C  py        
+     8      0.730600   1 C  py               24      0.710453   5 H  s         
+    46      0.650831  10 C  px                6     -0.588178   1 C  s         
+    50     -0.555441  11 H  s                49      0.518591  11 H  s         
+    38      0.510571   9 H  s                45      0.505756  10 C  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.161019D+00
+              MO Center=  1.7D-01, -2.5D-01,  2.3D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.704936   2 C  px               30     -1.640987   6 C  s         
+    31      1.423746   6 C  px               17     -1.367839   2 C  py        
+    18      1.265093   2 C  pz               45      0.756547  10 C  s         
+    35     -0.745284   7 H  s                15      0.704368   2 C  s         
+    37     -0.698335   8 H  s                 8      0.658144   1 C  py        
+
+ Vector   48  Occ=0.000000D+00  E= 1.424832D+00
+              MO Center=  4.9D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.304563   6 C  s                26     -1.253594   6 C  s         
+    11     -0.931199   2 C  s                15      0.872347   2 C  s         
+    16     -0.821370   2 C  px               37     -0.615973   8 H  s         
+    35     -0.589982   7 H  s                 2     -0.541266   1 C  s         
+    41     -0.539456  10 C  s                45      0.538458  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.515656D+00
+              MO Center=  6.5D-01, -4.4D-01,  4.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.039039   2 C  py               32     -2.260824   6 C  py        
+    16      2.193341   2 C  px               45     -1.489703  10 C  s         
+    31     -1.419292   6 C  px               18     -1.316347   2 C  pz        
+     6      1.263425   1 C  s                33      1.021612   6 C  pz        
+     7      0.823831   1 C  px               35     -0.806287   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.745193D+00
+              MO Center=  4.4D-01, -2.4D-01,  1.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.661134   6 C  s                 6     -2.083234   1 C  s         
+    16     -1.802298   2 C  px               45     -1.798880  10 C  s         
+    15     -1.691592   2 C  s                26     -1.297281   6 C  s         
+    41      0.973793  10 C  s                 2      0.952520   1 C  s         
+    31     -0.853495   6 C  px               11      0.682680   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.910810D+00
+              MO Center=  8.6D-02, -5.7D-02,  3.5D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.017682   2 C  s                45     -2.789574  10 C  s         
+     6     -2.451817   1 C  s                30     -2.289940   6 C  s         
+    11     -1.643557   2 C  s                41      0.991231  10 C  s         
+     2      0.870696   1 C  s                31      0.620128   6 C  px        
+     7     -0.587659   1 C  px               47      0.514689  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.037920D+00
+              MO Center= -5.5D-01,  1.2D-01, -2.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.112288   1 C  s                45     -3.895037  10 C  s         
+    17      2.169065   2 C  py               16      1.617356   2 C  px        
+     2     -1.529133   1 C  s                41      1.460936  10 C  s         
+    18     -0.908371   2 C  pz               32     -0.855765   6 C  py        
+     7      0.769681   1 C  px               47      0.736221  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16021947 y =  -0.23255113 z =   0.10747008
+
+ moments of inertia (a.u.)
+ ------------------
+         212.933305498016         -22.843218770363         -23.301082085209
+         -22.843218770363         251.505166414667          76.832384895476
+         -23.301082085209          76.832384895476         342.510807152663
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.156662     -2.068526     -2.068526      3.980390
+     1   0 1 0      0.047531      3.508622      3.508622     -6.969714
+     1   0 0 1     -0.118065     -1.379752     -1.379752      2.641440
+
+     2   2 0 0    -19.134937    -71.599311    -71.599311    124.063684
+     2   1 1 0      0.299982     -7.053839     -7.053839     14.407660
+     2   1 0 1      0.108465     -7.066629     -7.066629     14.241723
+     2   0 2 0    -19.438164    -60.599139    -60.599139    101.760114
+     2   0 1 1     -0.672324     24.122003     24.122003    -48.916329
+     2   0 0 2    -20.503780    -31.510725    -31.510725     42.517670
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.267212  -1.554727   0.364193   -0.001400   0.000049  -0.000855
+   2 C       0.311141  -0.288031   0.263017    0.000936   0.000997   0.002922
+   3 H      -2.901435  -2.050105  -1.563843   -0.001833  -0.000964  -0.003914
+   4 H      -3.689786  -0.258699   1.161076   -0.002073   0.002742  -0.000026
+   5 H      -2.188918  -3.284451   1.500547    0.002030  -0.001155   0.000521
+   6 C       2.423535  -1.310367   1.182880    0.002036  -0.000329  -0.000838
+   7 H       2.411034  -3.111203   2.169169   -0.001809  -0.000946   0.000078
+   8 H       4.222866  -0.348183   0.922565    0.000255   0.003042  -0.003176
+   9 H      -0.073473   1.610204  -3.211199    0.001030  -0.008426  -0.000549
+  10 C       0.367533   2.143026  -1.245179    0.000158   0.001549   0.001193
+  11 H      -1.049058   3.499458  -0.542977   -0.001608   0.002539   0.003702
+  12 H       2.239173   3.033857  -1.183363    0.002278   0.000901   0.000941
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   4 energy=       -156.371731
+ string: running bead                     5
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     87.0
+   Time prior to 1st pass:     87.0
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3719869738 -2.76D+02  3.77D-04  3.61D-04    87.1
+ d= 0,ls=0.0,diis     2   -156.3720434424 -5.65D-05  1.69D-04  3.29D-05    87.1
+ d= 0,ls=0.0,diis     3   -156.3720435210 -7.86D-08  9.07D-05  3.38D-05    87.2
+ d= 0,ls=0.0,diis     4   -156.3720475751 -4.05D-06  2.06D-05  1.83D-06    87.2
+ d= 0,ls=0.0,diis     5   -156.3720478223 -2.47D-07  2.56D-06  2.74D-08    87.2
+
+
+         Total DFT energy =     -156.372047822344
+      One electron energy =     -444.429383641436
+           Coulomb energy =      193.474874159179
+    Exchange-Corr. energy =      -24.575734661932
+ Nuclear repulsion energy =      119.158196321846
+
+ Numeric. integr. density =       32.000013042430
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012953D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.3D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985390   2 C  s                11      0.109996   2 C  s         
+    15     -0.095001   2 C  s                30      0.033119   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011551D+01
+              MO Center= -1.2D+00, -7.8D-01,  1.7D-01, r^2= 1.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.975570   1 C  s                40     -0.144263  10 C  s         
+     2      0.111594   1 C  s                 6     -0.094215   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011369D+01
+              MO Center=  1.6D-01,  1.1D+00, -6.5D-01, r^2= 1.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.975406  10 C  s                 1      0.142989   1 C  s         
+    41      0.110961  10 C  s                45     -0.091750  10 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010195D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.3D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985143   6 C  s                26      0.106490   6 C  s         
+    30     -0.081252   6 C  s                15      0.025689   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.029340D-01
+              MO Center=  1.3D-01, -1.2D-01,  6.2D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.331319   2 C  s                45      0.242046  10 C  s         
+     6      0.234153   1 C  s                30      0.200819   6 C  s         
+    11      0.171531   2 C  s                10     -0.162075   2 C  s         
+    26      0.113716   6 C  s                25     -0.103117   6 C  s         
+    40     -0.101021  10 C  s                41      0.100250  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.885612D-01
+              MO Center= -5.5D-01, -3.9D-02, -1.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.498959   1 C  s                45     -0.420752  10 C  s         
+     1     -0.163248   1 C  s                 2      0.154353   1 C  s         
+    40      0.137238  10 C  s                41     -0.129086  10 C  s         
+    13     -0.100670   2 C  py               23      0.099075   5 H  s         
+    12     -0.096001   2 C  px               19      0.091796   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.780408D-01
+              MO Center=  4.7D-01, -1.3D-01,  1.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.415197   6 C  s                45     -0.347344  10 C  s         
+     6     -0.231286   1 C  s                26      0.171653   6 C  s         
+    25     -0.162972   6 C  s                12      0.153267   2 C  px        
+    40      0.113123  10 C  s                41     -0.108293  10 C  s         
+    34      0.095694   7 H  s                13     -0.091947   2 C  py        
+
+ Vector    8  Occ=2.000000D+00  E=-5.173549D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.470036   2 C  s                30     -0.282389   6 C  s         
+    45     -0.191839  10 C  s                 6     -0.187286   1 C  s         
+    27     -0.178908   6 C  px                3      0.142333   1 C  px        
+    43     -0.139665  10 C  py               11      0.138731   2 C  s         
+    10     -0.134972   2 C  s                34     -0.125173   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.517349D-01
+              MO Center=  4.8D-01, -3.1D-01,  2.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.228260   6 C  py                3     -0.167354   1 C  px        
+    34     -0.158668   7 H  s                32      0.146446   6 C  py        
+    13      0.145123   2 C  py               36      0.136594   8 H  s         
+    12      0.130372   2 C  px               35     -0.127180   7 H  s         
+    42      0.127761  10 C  px               27      0.123070   6 C  px        
+
+ Vector   10  Occ=2.000000D+00  E=-4.422525D-01
+              MO Center=  1.5D-01, -1.8D-01,  1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.198466   1 C  py               27      0.192666   6 C  px        
+    42     -0.181765  10 C  px               12     -0.174480   2 C  px        
+    23     -0.155161   5 H  s                51     -0.148519  12 H  s         
+     8      0.142304   1 C  py               30      0.133681   6 C  s         
+    46     -0.134194  10 C  px               43     -0.126386  10 C  py        
+
+ Vector   11  Occ=2.000000D+00  E=-4.309014D-01
+              MO Center= -5.2D-01,  2.4D-01, -3.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.218154  10 C  pz                5      0.194888   1 C  pz        
+    48      0.160525  10 C  pz               38     -0.152440   9 H  s         
+     9      0.143483   1 C  pz               39     -0.139791   9 H  s         
+    43      0.135262  10 C  py               49      0.133579  11 H  s         
+     4      0.130854   1 C  py               14      0.130726   2 C  pz        
+
+ Vector   12  Occ=2.000000D+00  E=-3.842853D-01
+              MO Center= -7.9D-01,  1.5D-01, -3.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.254486   1 C  pz               44     -0.216560  10 C  pz        
+     9      0.204123   1 C  pz               19     -0.176434   3 H  s         
+    48     -0.173638  10 C  pz               20     -0.162971   3 H  s         
+    38      0.159819   9 H  s                21      0.155875   4 H  s         
+    49     -0.150078  11 H  s                43     -0.147466  10 C  py        
+
+ Vector   13  Occ=2.000000D+00  E=-3.698794D-01
+              MO Center= -1.8D-01, -4.1D-01,  2.0D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.203660   1 C  py               23     -0.191145   5 H  s         
+    42      0.188236  10 C  px               24     -0.180283   5 H  s         
+    27     -0.165152   6 C  px                8      0.163806   1 C  py        
+     5     -0.147566   1 C  pz               46      0.144885  10 C  px        
+    36     -0.138980   8 H  s                 3     -0.137309   1 C  px        
+
+ Vector   14  Occ=2.000000D+00  E=-3.635098D-01
+              MO Center=  1.5D-01,  3.2D-01, -1.6D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42     -0.237115  10 C  px               12      0.233384   2 C  px        
+    46     -0.199294  10 C  px                3     -0.184381   1 C  px        
+    27     -0.180186   6 C  px               51     -0.151585  12 H  s         
+    16      0.146313   2 C  px               52     -0.146530  12 H  s         
+     7     -0.142202   1 C  px               50      0.134196  11 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.327041D-01
+              MO Center=  2.5D-01, -2.0D-01,  1.3D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.240700   2 C  py               43     -0.221584  10 C  py        
+     3     -0.193665   1 C  px               47     -0.172517  10 C  py        
+    17      0.167226   2 C  py                4     -0.159165   1 C  py        
+    35      0.153070   7 H  s                 7     -0.149581   1 C  px        
+    12      0.145363   2 C  px               37     -0.144517   8 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.415830D-01
+              MO Center=  6.0D-01, -3.6D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.329984   6 C  pz               29      0.304087   6 C  pz        
+    18      0.273203   2 C  pz               14      0.265908   2 C  pz        
+    32      0.181790   6 C  py               28      0.169411   6 C  py        
+    13      0.149531   2 C  py               17      0.147547   2 C  py        
+    39      0.129573   9 H  s                20      0.126059   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.560281D-02
+              MO Center=  5.2D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.551952   6 C  pz               18      0.523411   2 C  pz        
+    14      0.321732   2 C  pz               32     -0.311674   6 C  py        
+    20      0.308211   3 H  s                17      0.306296   2 C  py        
+    29     -0.293960   6 C  pz               39      0.288353   9 H  s         
+    22     -0.228195   4 H  s                50     -0.218097  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.168340D-01
+              MO Center= -1.9D-01,  4.4D-02, -1.2D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.225565   1 C  s                45      1.201049  10 C  s         
+    52     -0.672485  12 H  s                24     -0.657466   5 H  s         
+    30      0.658012   6 C  s                22     -0.643727   4 H  s         
+    50     -0.624019  11 H  s                20     -0.611609   3 H  s         
+    39     -0.611349   9 H  s                37     -0.543462   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.553452D-01
+              MO Center= -1.0D-01,  1.8D-01, -1.5D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.827630  12 H  s                46      0.798922  10 C  px        
+    24     -0.711513   5 H  s                50      0.675737  11 H  s         
+    39      0.650435   9 H  s                22      0.647178   4 H  s         
+    37     -0.575722   8 H  s                20      0.570720   3 H  s         
+     8     -0.480002   1 C  py               30      0.457423   6 C  s         
+
+ Vector   20  Occ=0.000000D+00  E= 1.657476D-01
+              MO Center=  5.2D-01, -5.6D-01,  4.2D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.029820   7 H  s                37     -0.891308   8 H  s         
+    32      0.678809   6 C  py               24      0.655475   5 H  s         
+     8      0.570045   1 C  py               52     -0.451714  12 H  s         
+     6      0.448903   1 C  s                45     -0.430976  10 C  s         
+    22     -0.387003   4 H  s                31      0.376818   6 C  px        
+
+ Vector   21  Occ=0.000000D+00  E= 1.817376D-01
+              MO Center= -6.8D-01,  1.0D-01, -3.2D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.711688   1 C  s                45     -1.577540  10 C  s         
+    24     -0.821702   5 H  s                39      0.808348   9 H  s         
+    20     -0.801593   3 H  s                22     -0.757291   4 H  s         
+    50      0.727870  11 H  s                52      0.703616  12 H  s         
+     7     -0.278097   1 C  px               47     -0.250457  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.903797D-01
+              MO Center=  1.7D-01, -1.4D-01, -1.4D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.203134   6 C  s                39      0.821050   9 H  s         
+    37     -0.745611   8 H  s                35     -0.717495   7 H  s         
+    20      0.640991   3 H  s                45     -0.629520  10 C  s         
+    22     -0.614015   4 H  s                50     -0.609216  11 H  s         
+    48      0.560892  10 C  pz               24      0.517876   5 H  s         
+
+ Vector   23  Occ=0.000000D+00  E= 1.972258D-01
+              MO Center=  5.2D-02, -2.3D-01,  2.4D-01, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.338330   6 C  s                35     -0.830103   7 H  s         
+     9     -0.739478   1 C  pz               22      0.738418   4 H  s         
+    20     -0.712842   3 H  s                37     -0.710317   8 H  s         
+    45     -0.680706  10 C  s                50      0.638178  11 H  s         
+    52      0.563544  12 H  s                48     -0.531038  10 C  pz        
+
+ Vector   24  Occ=0.000000D+00  E= 2.038206D-01
+              MO Center= -8.5D-01,  4.0D-01, -5.1D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.035165  11 H  s                39     -1.001019   9 H  s         
+    20      0.976325   3 H  s                22     -0.907562   4 H  s         
+    48     -0.804570  10 C  pz                9      0.768003   1 C  pz        
+    47     -0.525158  10 C  py                8      0.412358   1 C  py        
+     7     -0.220512   1 C  px               44     -0.204069  10 C  pz        
+
+ Vector   25  Occ=0.000000D+00  E= 2.342806D-01
+              MO Center=  2.6D-01, -1.1D-01,  1.4D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.059281  12 H  s                24      1.027065   5 H  s         
+    46      0.847481  10 C  px               35     -0.747544   7 H  s         
+    37      0.732913   8 H  s                 8      0.645600   1 C  py        
+    22     -0.558107   4 H  s                50      0.517128  11 H  s         
+    45      0.499104  10 C  s                32     -0.473499   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.489279D-01
+              MO Center= -2.5D-01, -2.2D-02, -1.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.798879   2 C  s                 6     -1.107454   1 C  s         
+    45     -1.053642  10 C  s                 7     -0.969273   1 C  px        
+    47      0.930867  10 C  py               30     -0.703491   6 C  s         
+    16     -0.606788   2 C  px                8     -0.528373   1 C  py        
+    48     -0.423553  10 C  pz               18     -0.346450   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.424901D-01
+              MO Center=  3.0D-01, -1.7D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.762168   2 C  py               16      1.272787   2 C  px        
+     7      1.252803   1 C  px               32     -1.179573   6 C  py        
+    37      1.140016   8 H  s                45     -1.133353  10 C  s         
+    35     -1.094510   7 H  s                47      1.098111  10 C  py        
+     6      1.082734   1 C  s                18     -0.773224   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.319721D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.875302   6 C  s                16     -2.548257   2 C  px        
+    31     -2.379685   6 C  px               15     -2.316014   2 C  s         
+    17      1.207834   2 C  py               18     -1.177812   2 C  pz        
+    32      1.150719   6 C  py               33     -1.040228   6 C  pz        
+     8     -0.831509   1 C  py               46      0.799975  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.519736D-01
+              MO Center= -3.8D-01,  7.5D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.605790  10 C  px                8      0.572070   1 C  py        
+    42      0.463803  10 C  px                4     -0.449402   1 C  py        
+     9     -0.368713   1 C  pz               23      0.366013   5 H  s         
+    51      0.351785  12 H  s                27     -0.315868   6 C  px        
+    47     -0.302426  10 C  py                5      0.273705   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.936162D-01
+              MO Center= -4.2D-01, -5.6D-01,  1.7D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.108412   1 C  px                3     -0.716164   1 C  px        
+    16      0.632657   2 C  px               32     -0.593620   6 C  py        
+    46     -0.458226  10 C  px               31     -0.415117   6 C  px        
+     6      0.355664   1 C  s                48     -0.354084  10 C  pz        
+    27      0.312562   6 C  px               47      0.299883  10 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.029384D-01
+              MO Center=  3.9D-01, -2.5D-02,  2.9D-03, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.810196  10 C  py               29     -0.591835   6 C  pz        
+     9      0.541987   1 C  pz               33      0.526390   6 C  pz        
+    43     -0.475300  10 C  py               14     -0.386109   2 C  pz        
+    17      0.362058   2 C  py               16     -0.351531   2 C  px        
+    15      0.291683   2 C  s                49     -0.282292  11 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.119700D-01
+              MO Center=  2.2D-01,  2.5D-01, -5.5D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.707300  10 C  py               48      0.705525  10 C  pz        
+    16      0.672159   2 C  px               15     -0.618535   2 C  s         
+     8      0.590547   1 C  py               43      0.492994  10 C  py        
+    44     -0.481772  10 C  pz               18      0.441196   2 C  pz        
+     7      0.438579   1 C  px               30     -0.412151   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.703717D-01
+              MO Center= -3.6D-01,  9.8D-02, -1.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.900161  10 C  pz                9      0.832521   1 C  pz        
+     8      0.566545   1 C  py               44      0.551291  10 C  pz        
+    47     -0.542021  10 C  py                5     -0.498910   1 C  pz        
+    19      0.340910   3 H  s                 4     -0.329184   1 C  py        
+    38     -0.324176   9 H  s                21     -0.315422   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.138578D-01
+              MO Center=  6.9D-01, -3.2D-01,  3.5D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.793444   6 C  pz               29     -0.687212   6 C  pz        
+    32      0.502741   6 C  py               28     -0.440440   6 C  py        
+    17     -0.436733   2 C  py               14      0.380677   2 C  pz        
+    18     -0.342317   2 C  pz               48     -0.338524  10 C  pz        
+    16      0.312390   2 C  px               13      0.277987   2 C  py        
+
+ Vector   35  Occ=0.000000D+00  E= 8.397773D-01
+              MO Center=  2.2D-01, -1.7D-01,  1.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.900663   2 C  py               47      0.706625  10 C  py        
+    16      0.687469   2 C  px               13     -0.637891   2 C  py        
+     8      0.512568   1 C  py                7      0.496855   1 C  px        
+    48     -0.478830  10 C  pz               34      0.458248   7 H  s         
+    51     -0.367439  12 H  s                23      0.362350   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.478141D-01
+              MO Center=  1.0D+00, -5.6D-01,  5.3D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.659553   8 H  s                 7     -0.596306   1 C  px        
+    30     -0.541478   6 C  s                31     -0.536704   6 C  px        
+    12      0.533453   2 C  px               34      0.497367   7 H  s         
+    27      0.457193   6 C  px               46     -0.394274  10 C  px        
+    17     -0.382448   2 C  py               33     -0.294602   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.925895D-01
+              MO Center= -8.9D-02, -1.0D-01,  7.3D-02, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.400645   2 C  px               18      1.365204   2 C  pz        
+    30     -1.220266   6 C  s                 9     -0.978220   1 C  pz        
+    46     -0.889221  10 C  px               45      0.753104  10 C  s         
+     6      0.686483   1 C  s                17     -0.544167   2 C  py        
+    24      0.517736   5 H  s                52      0.519775  12 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.300757D-01
+              MO Center= -1.7D-01, -2.2D-02, -8.4D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.081214   1 C  py               48      1.049650  10 C  pz        
+    17     -0.978478   2 C  py               16      0.968604   2 C  px        
+     9      0.896198   1 C  pz               18     -0.751998   2 C  pz        
+    47      0.723968  10 C  py               46     -0.715070  10 C  px        
+    22     -0.672038   4 H  s                50     -0.664762  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.665283D-01
+              MO Center= -6.1D-01,  1.5D-01, -3.3D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.988016   2 C  px               30     -0.809631   6 C  s         
+    18      0.576382   2 C  pz               46     -0.525773  10 C  px        
+    19      0.506580   3 H  s                38      0.500676   9 H  s         
+    21      0.478036   4 H  s                49      0.467764  11 H  s         
+     8      0.457613   1 C  py               17     -0.458731   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.906392D-01
+              MO Center=  1.1D-01, -4.2D-02, -2.2D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.351397  10 C  px               17     -1.041995   2 C  py        
+     8      0.853944   1 C  py               52     -0.817663  12 H  s         
+    16     -0.807745   2 C  px                9     -0.757138   1 C  pz        
+    24      0.746929   5 H  s                 6     -0.712454   1 C  s         
+    37     -0.690097   8 H  s                 7     -0.673487   1 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.039748D+00
+              MO Center= -7.0D-01,  1.0D-01, -3.4D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.759427   3 H  s                18      0.726919   2 C  pz        
+    19     -0.622832   3 H  s                39      0.575274   9 H  s         
+    50     -0.577626  11 H  s                22     -0.542324   4 H  s         
+    21      0.535512   4 H  s                38     -0.525294   9 H  s         
+    49      0.525137  11 H  s                33     -0.403127   6 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.051607D+00
+              MO Center=  8.5D-01, -5.2D-01,  5.0D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.460932   6 C  py               35      1.297096   7 H  s         
+    37     -1.275714   8 H  s                31      0.919548   6 C  px        
+    46     -0.751931  10 C  px               28     -0.725073   6 C  py        
+    22      0.624406   4 H  s                33     -0.595481   6 C  pz        
+     8     -0.557553   1 C  py               52      0.486444  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.076758D+00
+              MO Center= -8.5D-01,  4.0D-01, -6.8D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.063908   9 H  s                20      0.968544   3 H  s         
+    50      0.900406  11 H  s                22     -0.848203   4 H  s         
+    38      0.674607   9 H  s                19     -0.571777   3 H  s         
+     9      0.566465   1 C  pz               49     -0.560098  11 H  s         
+    48     -0.548053  10 C  pz               21      0.508873   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.088460D+00
+              MO Center= -2.2D-01, -3.1D-01,  1.6D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.863365   5 H  s                24     -0.694010   5 H  s         
+    51     -0.688422  12 H  s                17     -0.553793   2 C  py        
+    32     -0.525560   6 C  py               52      0.477939  12 H  s         
+    46      0.461726  10 C  px               16     -0.452176   2 C  px        
+     7     -0.434747   1 C  px               31     -0.436196   6 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110050D+00
+              MO Center=  3.9D-01, -4.3D-02,  7.5D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.934152  12 H  s                24      0.926550   5 H  s         
+    51     -0.818538  12 H  s                23     -0.682359   5 H  s         
+    37     -0.633022   8 H  s                31      0.614037   6 C  px        
+    35     -0.605132   7 H  s                30      0.435972   6 C  s         
+     6     -0.413965   1 C  s                27     -0.393057   6 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.143030D+00
+              MO Center= -6.0D-01,  3.9D-01, -4.1D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.876363  12 H  s                47      0.850652  10 C  py        
+     8      0.762592   1 C  py               24      0.729740   5 H  s         
+    46      0.662334  10 C  px                6     -0.584263   1 C  s         
+    50     -0.538362  11 H  s                45      0.528298  10 C  s         
+    49      0.514882  11 H  s                38      0.507263   9 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.160920D+00
+              MO Center=  2.0D-01, -2.5D-01,  2.2D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.716712   2 C  px               30     -1.648908   6 C  s         
+    31      1.431338   6 C  px               17     -1.369554   2 C  py        
+    18      1.292016   2 C  pz               35     -0.749335   7 H  s         
+    45      0.737257  10 C  s                15      0.713695   2 C  s         
+    37     -0.712635   8 H  s                12     -0.663842   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.423884D+00
+              MO Center=  4.9D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.297902   6 C  s                26     -1.251205   6 C  s         
+    11     -0.933225   2 C  s                15      0.874170   2 C  s         
+    16     -0.814973   2 C  px               37     -0.613612   8 H  s         
+    35     -0.591290   7 H  s                 2     -0.540433   1 C  s         
+    41     -0.540472  10 C  s                45      0.534612  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.516947D+00
+              MO Center=  6.5D-01, -4.4D-01,  3.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.037851   2 C  py               32     -2.254164   6 C  py        
+    16      2.186153   2 C  px               45     -1.464403  10 C  s         
+    31     -1.433400   6 C  px               18     -1.321505   2 C  pz        
+     6      1.263181   1 C  s                33      1.018603   6 C  pz        
+     7      0.829644   1 C  px               35     -0.799965   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.743920D+00
+              MO Center=  4.4D-01, -2.5D-01,  1.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.673580   6 C  s                 6     -2.059070   1 C  s         
+    45     -1.812602  10 C  s                16     -1.787037   2 C  px        
+    15     -1.698929   2 C  s                26     -1.301153   6 C  s         
+    41      0.971321  10 C  s                 2      0.949831   1 C  s         
+    31     -0.868184   6 C  px               11      0.683825   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.911962D+00
+              MO Center=  7.6D-02, -7.1D-02,  3.4D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.008195   2 C  s                45     -2.749676  10 C  s         
+     6     -2.497836   1 C  s                30     -2.281548   6 C  s         
+    11     -1.641035   2 C  s                41      0.978886  10 C  s         
+     2      0.890306   1 C  s                31      0.623271   6 C  px        
+     7     -0.595822   1 C  px               26      0.509609   6 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.037673D+00
+              MO Center= -5.4D-01,  1.3D-01, -2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.083155   1 C  s                45     -3.926847  10 C  s         
+    17      2.185466   2 C  py               16      1.614948   2 C  px        
+     2     -1.519141   1 C  s                41      1.468883  10 C  s         
+    18     -0.926441   2 C  pz               32     -0.870120   6 C  py        
+     7      0.766513   1 C  px               47      0.742347  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16051159 y =  -0.23291376 z =   0.10203337
+
+ moments of inertia (a.u.)
+ ------------------
+         213.651943410867         -22.917648471580         -23.518718121542
+         -22.917648471580         251.930367320146          77.275205716733
+         -23.518718121542          77.275205716733         342.604336926061
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.157972     -2.066188     -2.066188      3.974404
+     1   0 1 0      0.050997      3.508435      3.508435     -6.965873
+     1   0 0 1     -0.111813     -1.304252     -1.304252      2.496691
+
+     2   2 0 0    -19.136811    -71.568777    -71.568777    124.000742
+     2   1 1 0      0.301793     -7.076288     -7.076288     14.454369
+     2   1 0 1      0.126818     -7.124508     -7.124508     14.375834
+     2   0 2 0    -19.453429    -60.667867    -60.667867    101.882305
+     2   0 1 1     -0.688290     24.243067     24.243067    -49.174424
+     2   0 0 2    -20.491883    -31.669080    -31.669080     42.846277
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.265751  -1.557522   0.361871   -0.001311  -0.000013  -0.000727
+   2 C       0.315053  -0.293022   0.246560    0.001353   0.000854   0.002933
+   3 H      -2.921147  -2.037987  -1.563976   -0.001986  -0.001017  -0.004303
+   4 H      -3.676993  -0.262053   1.184235   -0.002352   0.003100   0.000350
+   5 H      -2.180680  -3.295881   1.487518    0.002000  -0.001643   0.000829
+   6 C       2.423560  -1.308319   1.185372    0.002460  -0.000408  -0.000261
+   7 H       2.401275  -3.106219   2.178518   -0.002033  -0.001262   0.000129
+   8 H       4.224588  -0.346035   0.934863    0.000403   0.003165  -0.003051
+   9 H      -0.123164   1.646624  -3.222176    0.000121  -0.007491  -0.001800
+  10 C       0.365901   2.144699  -1.255587    0.000466   0.001603   0.001190
+  11 H      -1.031055   3.504435  -0.516850   -0.002196   0.002394   0.003549
+  12 H       2.249006   3.016229  -1.214739    0.003074   0.000717   0.001161
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   5 energy=       -156.372048
+ string: running bead                     6
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     87.5
+   Time prior to 1st pass:     87.5
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3722729703 -2.75D+02  3.58D-04  3.33D-04    87.6
+ d= 0,ls=0.0,diis     2   -156.3723235414 -5.06D-05  1.69D-04  3.48D-05    87.6
+ d= 0,ls=0.0,diis     3   -156.3723237694 -2.28D-07  9.12D-05  3.41D-05    87.6
+ d= 0,ls=0.0,diis     4   -156.3723278516 -4.08D-06  2.11D-05  1.99D-06    87.7
+ d= 0,ls=0.0,diis     5   -156.3723281218 -2.70D-07  2.42D-06  2.22D-08    87.7
+
+
+         Total DFT energy =     -156.372328121821
+      One electron energy =     -444.322710705283
+           Coulomb energy =      193.420525357815
+    Exchange-Corr. energy =      -24.574121117972
+ Nuclear repulsion energy =      119.103978343619
+
+ Numeric. integr. density =       32.000020501302
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012974D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.2D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985394   2 C  s                11      0.109969   2 C  s         
+    15     -0.094879   2 C  s                30      0.033095   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011551D+01
+              MO Center= -1.2D+00, -7.7D-01,  1.6D-01, r^2= 2.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.971432   1 C  s                40     -0.170124  10 C  s         
+     2      0.111170   1 C  s                 6     -0.093958   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011397D+01
+              MO Center=  1.5D-01,  1.1D+00, -6.4D-01, r^2= 2.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.971231  10 C  s                 1      0.168863   1 C  s         
+    41      0.110415  10 C  s                45     -0.091156  10 C  s         
+    10      0.025186   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010210D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.3D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985145   6 C  s                26      0.106484   6 C  s         
+    30     -0.081242   6 C  s                15      0.025681   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.026124D-01
+              MO Center=  1.3D-01, -1.3D-01,  6.1D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.331145   2 C  s                45      0.241634  10 C  s         
+     6      0.234616   1 C  s                30      0.201366   6 C  s         
+    11      0.171612   2 C  s                10     -0.162053   2 C  s         
+    26      0.113896   6 C  s                25     -0.103298   6 C  s         
+    40     -0.100717  10 C  s                41      0.099944  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.884346D-01
+              MO Center= -5.4D-01, -1.7D-02, -1.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.494495   1 C  s                45     -0.426781  10 C  s         
+     1     -0.161800   1 C  s                 2      0.152974   1 C  s         
+    40      0.139234  10 C  s                41     -0.131038  10 C  s         
+    13     -0.102120   2 C  py               23      0.098384   5 H  s         
+    12     -0.093268   2 C  px               19      0.090853   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.780199D-01
+              MO Center=  4.6D-01, -1.5D-01,  1.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.415703   6 C  s                45     -0.340509  10 C  s         
+     6     -0.240200   1 C  s                26      0.171827   6 C  s         
+    25     -0.163104   6 C  s                12      0.154522   2 C  px        
+    40      0.110944  10 C  s                41     -0.106270  10 C  s         
+    34      0.095602   7 H  s                36      0.092722   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.174181D-01
+              MO Center=  4.5D-01, -3.0D-01,  2.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.469692   2 C  s                30     -0.282407   6 C  s         
+    45     -0.191477  10 C  s                 6     -0.187031   1 C  s         
+    27     -0.178723   6 C  px                3      0.141884   1 C  px        
+    11      0.138845   2 C  s                43     -0.139382  10 C  py        
+    10     -0.135018   2 C  s                34     -0.125226   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.517685D-01
+              MO Center=  4.8D-01, -3.1D-01,  2.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.227051   6 C  py                3     -0.167541   1 C  px        
+    34     -0.157803   7 H  s                13      0.146309   2 C  py        
+    32      0.145813   6 C  py               36      0.137300   8 H  s         
+    12      0.128702   2 C  px               42      0.127448  10 C  px        
+    35     -0.126556   7 H  s                27      0.125492   6 C  px        
+
+ Vector   10  Occ=2.000000D+00  E=-4.421192D-01
+              MO Center=  1.5D-01, -1.7D-01,  1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.198550   1 C  py               27      0.191645   6 C  px        
+    42     -0.183245  10 C  px               12     -0.175918   2 C  px        
+    23     -0.154940   5 H  s                51     -0.148893  12 H  s         
+     8      0.142387   1 C  py               46     -0.135314  10 C  px        
+    30      0.133084   6 C  s                43     -0.124734  10 C  py        
+
+ Vector   11  Occ=2.000000D+00  E=-4.304874D-01
+              MO Center= -5.3D-01,  2.4D-01, -3.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.217442  10 C  pz                5      0.198047   1 C  pz        
+    48      0.160202  10 C  pz               38     -0.149693   9 H  s         
+     9      0.145938   1 C  pz               39     -0.137639   9 H  s         
+    49      0.134860  11 H  s                43      0.134177  10 C  py        
+    14      0.131618   2 C  pz               19     -0.131551   3 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.840967D-01
+              MO Center= -7.8D-01,  1.7D-01, -3.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.251374   1 C  pz               44     -0.220360  10 C  pz        
+     9      0.201672   1 C  pz               48     -0.176831  10 C  pz        
+    19     -0.173647   3 H  s                20     -0.160202   3 H  s         
+    38      0.159725   9 H  s                21      0.157616   4 H  s         
+    49     -0.152293  11 H  s                43     -0.145622  10 C  py        
+
+ Vector   13  Occ=2.000000D+00  E=-3.697998D-01
+              MO Center= -1.5D-01, -3.8D-01,  1.7D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.202768   1 C  py               42      0.196666  10 C  px        
+    23     -0.189778   5 H  s                24     -0.179150   5 H  s         
+     8      0.162709   1 C  py               27     -0.157354   6 C  px        
+    46      0.152021  10 C  px                5     -0.147094   1 C  pz        
+    51      0.142179  12 H  s                36     -0.137008   8 H  s         
+
+ Vector   14  Occ=2.000000D+00  E=-3.637405D-01
+              MO Center=  1.2D-01,  2.7D-01, -1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.234176   2 C  px               42     -0.229402  10 C  px        
+    46     -0.193306  10 C  px                3     -0.188000   1 C  px        
+    27     -0.184863   6 C  px               16      0.147022   2 C  px        
+     7     -0.145134   1 C  px               51     -0.145133  12 H  s         
+    52     -0.139890  12 H  s                50      0.130041  11 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.327686D-01
+              MO Center=  2.5D-01, -2.0D-01,  1.3D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.239131   2 C  py               43     -0.222883  10 C  py        
+     3     -0.195723   1 C  px               47     -0.173747  10 C  py        
+    17      0.166261   2 C  py                4     -0.157960   1 C  py        
+    35      0.152216   7 H  s                 7     -0.151140   1 C  px        
+    12      0.147530   2 C  px               37     -0.144854   8 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.416735D-01
+              MO Center=  6.0D-01, -3.6D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.328301   6 C  pz               29      0.302616   6 C  pz        
+    18      0.271371   2 C  pz               14      0.265215   2 C  pz        
+    32      0.183718   6 C  py               28      0.170843   6 C  py        
+    13      0.150847   2 C  py               17      0.149505   2 C  py        
+    39      0.128719   9 H  s                20      0.125601   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.561356D-02
+              MO Center=  5.2D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.550058   6 C  pz               18      0.523333   2 C  pz        
+    14      0.321009   2 C  pz               32     -0.314106   6 C  py        
+    17      0.307283   2 C  py               20      0.299342   3 H  s         
+    29     -0.293630   6 C  pz               39      0.282117   9 H  s         
+    22     -0.235304   4 H  s                50     -0.226962  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.168232D-01
+              MO Center= -1.9D-01,  3.9D-02, -1.1D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.222965   1 C  s                45      1.203140  10 C  s         
+    52     -0.675557  12 H  s                24     -0.661178   5 H  s         
+    30      0.659847   6 C  s                22     -0.637548   4 H  s         
+    50     -0.621171  11 H  s                20     -0.611898   3 H  s         
+    39     -0.611449   9 H  s                37     -0.541142   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.553031D-01
+              MO Center= -1.2D-01,  1.7D-01, -1.5D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.820828  12 H  s                46      0.799684  10 C  px        
+    24     -0.714035   5 H  s                50      0.672037  11 H  s         
+    39      0.653344   9 H  s                22      0.646217   4 H  s         
+    20      0.587845   3 H  s                37     -0.563157   8 H  s         
+     8     -0.485546   1 C  py               30      0.453114   6 C  s         
+
+ Vector   20  Occ=0.000000D+00  E= 1.654994D-01
+              MO Center=  5.4D-01, -5.5D-01,  4.0D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.019212   7 H  s                37     -0.901232   8 H  s         
+    32      0.674553   6 C  py               24      0.644944   5 H  s         
+     8      0.564157   1 C  py               52     -0.461450  12 H  s         
+     6      0.452818   1 C  s                45     -0.437072  10 C  s         
+    31      0.387005   6 C  px               22     -0.380975   4 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.815842D-01
+              MO Center= -6.7D-01,  1.2D-01, -3.1D-01, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.702111   1 C  s                45     -1.585942  10 C  s         
+    24     -0.817784   5 H  s                39      0.803731   9 H  s         
+    20     -0.791534   3 H  s                22     -0.761044   4 H  s         
+    50      0.733861  11 H  s                52      0.713161  12 H  s         
+     7     -0.280986   1 C  px               47     -0.258217  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.912167D-01
+              MO Center=  1.6D-01, -1.5D-01, -1.3D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.218714   6 C  s                39      0.807936   9 H  s         
+    37     -0.742973   8 H  s                35     -0.727699   7 H  s         
+    20      0.647361   3 H  s                45     -0.613492  10 C  s         
+    50     -0.616062  11 H  s                22     -0.605773   4 H  s         
+    48      0.565575  10 C  pz               24      0.520348   5 H  s         
+
+ Vector   23  Occ=0.000000D+00  E= 1.966091D-01
+              MO Center=  7.7D-02, -1.9D-01,  2.3D-01, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.334852   6 C  s                35     -0.823687   7 H  s         
+     9     -0.722892   1 C  pz               22      0.724673   4 H  s         
+    37     -0.719124   8 H  s                20     -0.684242   3 H  s         
+    45     -0.669802  10 C  s                50      0.660827  11 H  s         
+    52      0.561716  12 H  s                48     -0.553095  10 C  pz        
+
+ Vector   24  Occ=0.000000D+00  E= 2.034364D-01
+              MO Center= -8.8D-01,  3.7D-01, -4.9D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.018923  11 H  s                20      0.986586   3 H  s         
+    39     -0.989860   9 H  s                22     -0.933489   4 H  s         
+    48     -0.797701  10 C  pz                9      0.780184   1 C  pz        
+    47     -0.509080  10 C  py                8      0.430873   1 C  py        
+     7     -0.215027   1 C  px                5      0.205822   1 C  pz        
+
+ Vector   25  Occ=0.000000D+00  E= 2.343631D-01
+              MO Center=  2.6D-01, -1.2D-01,  1.3D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.060856  12 H  s                24      1.029939   5 H  s         
+    46      0.853504  10 C  px               35     -0.745542   7 H  s         
+    37      0.739799   8 H  s                 8      0.631872   1 C  py        
+    22     -0.541583   4 H  s                50      0.507771  11 H  s         
+    32     -0.476588   6 C  py               45      0.473068  10 C  s         
+
+ Vector   26  Occ=0.000000D+00  E= 2.483101D-01
+              MO Center= -2.5D-01, -1.3D-02, -1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.798005   2 C  s                 6     -1.098730   1 C  s         
+    45     -1.063222  10 C  s                 7     -0.955716   1 C  px        
+    47      0.930928  10 C  py               30     -0.700555   6 C  s         
+    16     -0.605000   2 C  px                8     -0.541022   1 C  py        
+    48     -0.437109  10 C  pz               18     -0.335725   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.423362D-01
+              MO Center=  3.0D-01, -1.7D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.764145   2 C  py               16      1.266860   2 C  px        
+     7      1.255495   1 C  px               32     -1.174539   6 C  py        
+    37      1.135880   8 H  s                45     -1.129863  10 C  s         
+    35     -1.098032   7 H  s                47      1.095155  10 C  py        
+     6      1.083645   1 C  s                18     -0.775949   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.324639D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.868789   6 C  s                16     -2.538781   2 C  px        
+    31     -2.374292   6 C  px               15     -2.318046   2 C  s         
+    17      1.202631   2 C  py               18     -1.190748   2 C  pz        
+    32      1.141033   6 C  py               33     -1.064826   6 C  pz        
+     8     -0.827472   1 C  py               46      0.799618  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.519062D-01
+              MO Center= -3.8D-01,  7.6D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.611802  10 C  px                8      0.575622   1 C  py        
+    42      0.465806  10 C  px                4     -0.451204   1 C  py        
+     9     -0.367430   1 C  pz               23      0.365498   5 H  s         
+    51      0.352283  12 H  s                27     -0.312541   6 C  px        
+    47     -0.296760  10 C  py                5      0.273951   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.941907D-01
+              MO Center= -3.8D-01, -5.0D-01,  1.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.091123   1 C  px                3     -0.701954   1 C  px        
+    32     -0.599064   6 C  py               16      0.592927   2 C  px        
+    46     -0.454952  10 C  px               31     -0.422868   6 C  px        
+    48     -0.365426  10 C  pz               47      0.360407  10 C  py        
+     6      0.339570   1 C  s                27      0.301027   6 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.031171D-01
+              MO Center=  3.7D-01, -8.9D-02,  3.3D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.759573  10 C  py               29     -0.594452   6 C  pz        
+     9      0.542380   1 C  pz               33      0.520732   6 C  pz        
+    43     -0.445879  10 C  py               14     -0.398222   2 C  pz        
+    16     -0.350114   2 C  px               17      0.328919   2 C  py        
+    15      0.284007   2 C  s                49     -0.272627  11 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.109069D-01
+              MO Center=  1.9D-01,  2.6D-01, -7.1D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.733204  10 C  py               16      0.702959   2 C  px        
+    48      0.698660  10 C  pz               15     -0.635697   2 C  s         
+     8      0.594861   1 C  py               43      0.505067  10 C  py        
+    44     -0.475522  10 C  pz                7      0.467764   1 C  px        
+    18      0.451652   2 C  pz               30     -0.428477   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.705689D-01
+              MO Center= -3.6D-01,  9.1D-02, -1.2D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.898782  10 C  pz                9      0.843689   1 C  pz        
+     8      0.560517   1 C  py               44      0.546019  10 C  pz        
+    47     -0.539743  10 C  py                5     -0.503464   1 C  pz        
+    19      0.337851   3 H  s                 4     -0.325629   1 C  py        
+    38     -0.320710   9 H  s                21     -0.318108   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.140350D-01
+              MO Center=  7.0D-01, -3.3D-01,  3.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.805652   6 C  pz               29     -0.695637   6 C  pz        
+    32      0.500201   6 C  py               28     -0.436712   6 C  py        
+    17     -0.412372   2 C  py               14      0.393785   2 C  pz        
+    18     -0.383724   2 C  pz               48     -0.311701  10 C  pz        
+    13      0.276851   2 C  py               16      0.267884   2 C  px        
+
+ Vector   35  Occ=0.000000D+00  E= 8.399078D-01
+              MO Center=  1.7D-01, -1.5D-01,  9.6D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.918111   2 C  py               47      0.720568  10 C  py        
+    16      0.693246   2 C  px               13     -0.635669   2 C  py        
+     7      0.526618   1 C  px                8      0.517384   1 C  py        
+    48     -0.473097  10 C  pz               34      0.433633   7 H  s         
+    51     -0.374689  12 H  s                23      0.371515   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.473053D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.665085   8 H  s                 7     -0.573747   1 C  px        
+    30     -0.556097   6 C  s                31     -0.549895   6 C  px        
+    12      0.517715   2 C  px               34      0.519557   7 H  s         
+    27      0.464869   6 C  px               46     -0.393032  10 C  px        
+    17     -0.346672   2 C  py               33     -0.292743   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.943750D-01
+              MO Center= -9.4D-02, -8.7D-02,  4.8D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.490504   2 C  px               18      1.294781   2 C  pz        
+    30     -1.284070   6 C  s                46     -0.951477  10 C  px        
+     9     -0.929173   1 C  pz               45      0.765544  10 C  s         
+     6      0.708859   1 C  s                17     -0.609379   2 C  py        
+    24      0.541199   5 H  s                52      0.542816  12 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.291587D-01
+              MO Center= -1.7D-01, -2.6D-02, -8.2D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.088171  10 C  pz                8      1.030581   1 C  py        
+     9      0.968169   1 C  pz               17     -0.940988   2 C  py        
+    16      0.855968   2 C  px               18     -0.849058   2 C  pz        
+    47      0.733614  10 C  py               22     -0.653572   4 H  s         
+    50     -0.647302  11 H  s                46     -0.643355  10 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 9.658944D-01
+              MO Center= -6.1D-01,  1.7D-01, -3.3D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.995099   2 C  px               30     -0.805937   6 C  s         
+    18      0.552116   2 C  pz               46     -0.540605  10 C  px        
+    19      0.502321   3 H  s                38      0.500181   9 H  s         
+    21      0.479494   4 H  s                49      0.472885  11 H  s         
+     8      0.448298   1 C  py               17     -0.449986   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.905028D-01
+              MO Center=  9.9D-02, -6.0D-02, -1.2D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.343162  10 C  px               17     -1.048340   2 C  py        
+     8      0.873880   1 C  py               52     -0.805763  12 H  s         
+    16     -0.782277   2 C  px               24      0.754433   5 H  s         
+     9     -0.748817   1 C  pz                6     -0.701931   1 C  s         
+    37     -0.687133   8 H  s                 7     -0.682571   1 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.039995D+00
+              MO Center= -7.3D-01,  1.3D-01, -3.5D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.744503   3 H  s                18      0.725138   2 C  pz        
+    19     -0.619230   3 H  s                50     -0.587804  11 H  s         
+    39      0.580389   9 H  s                22     -0.567292   4 H  s         
+    21      0.545403   4 H  s                49      0.533994  11 H  s         
+    38     -0.531195   9 H  s                14     -0.394741   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.051491D+00
+              MO Center=  9.0D-01, -5.4D-01,  5.1D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.471809   6 C  py               35      1.309355   7 H  s         
+    37     -1.293124   8 H  s                31      0.942786   6 C  px        
+    46     -0.743551  10 C  px               28     -0.730171   6 C  py        
+    33     -0.609451   6 C  pz               22      0.579592   4 H  s         
+     8     -0.548952   1 C  py               27     -0.474817   6 C  px        
+
+ Vector   43  Occ=0.000000D+00  E= 1.076138D+00
+              MO Center= -8.9D-01,  4.1D-01, -6.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.045971   9 H  s                20      0.966796   3 H  s         
+    50      0.918954  11 H  s                22     -0.872589   4 H  s         
+    38      0.659179   9 H  s                 9      0.572641   1 C  pz        
+    19     -0.573062   3 H  s                49     -0.571992  11 H  s         
+    48     -0.557604  10 C  pz               21      0.526376   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.088076D+00
+              MO Center= -1.8D-01, -2.7D-01,  1.3D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.851008   5 H  s                51     -0.708825  12 H  s         
+    24     -0.681357   5 H  s                17     -0.562501   2 C  py        
+    32     -0.518984   6 C  py               52      0.508094  12 H  s         
+    46      0.451977  10 C  px               16     -0.446960   2 C  px        
+     7     -0.429621   1 C  px               31     -0.420427   6 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.109323D+00
+              MO Center=  3.8D-01, -6.7D-02,  8.3D-02, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.946664  12 H  s                24      0.928185   5 H  s         
+    51     -0.813101  12 H  s                23     -0.697587   5 H  s         
+    37     -0.634974   8 H  s                31      0.619400   6 C  px        
+    35     -0.601040   7 H  s                30      0.428652   6 C  s         
+     6     -0.394981   1 C  s                27     -0.394799   6 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.142226D+00
+              MO Center= -6.4D-01,  3.6D-01, -4.0D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.861419  12 H  s                47     -0.822424  10 C  py        
+     8     -0.780500   1 C  py               24     -0.746415   5 H  s         
+    46     -0.665490  10 C  px                6      0.580145   1 C  s         
+    45     -0.537852  10 C  s                50      0.522579  11 H  s         
+    49     -0.509710  11 H  s                38     -0.505178   9 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.161131D+00
+              MO Center=  2.3D-01, -2.5D-01,  2.1D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.723493   2 C  px               30     -1.652718   6 C  s         
+    31      1.433197   6 C  px               17     -1.364481   2 C  py        
+    18      1.312339   2 C  pz               35     -0.752319   7 H  s         
+    45      0.723944  10 C  s                15      0.719442   2 C  s         
+    37     -0.722112   8 H  s                12     -0.665414   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.423280D+00
+              MO Center=  4.9D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.293202   6 C  s                26     -1.249826   6 C  s         
+    11     -0.934342   2 C  s                15      0.876756   2 C  s         
+    16     -0.808335   2 C  px               37     -0.611998   8 H  s         
+    35     -0.593613   7 H  s                 2     -0.539985   1 C  s         
+    41     -0.540670  10 C  s                45      0.530060  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.517868D+00
+              MO Center=  6.6D-01, -4.3D-01,  3.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.041235   2 C  py               32     -2.244182   6 C  py        
+    16      2.179005   2 C  px               31     -1.448491   6 C  px        
+    45     -1.441207  10 C  s                18     -1.329300   2 C  pz        
+     6      1.270169   1 C  s                33      1.014043   6 C  pz        
+     7      0.835791   1 C  px               35     -0.791766   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.743068D+00
+              MO Center=  4.4D-01, -2.5D-01,  1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.683923   6 C  s                 6     -2.033047   1 C  s         
+    45     -1.827273  10 C  s                16     -1.765099   2 C  px        
+    15     -1.709006   2 C  s                26     -1.304363   6 C  s         
+    41      0.967717  10 C  s                 2      0.948252   1 C  s         
+    31     -0.884784   6 C  px               11      0.686926   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.912670D+00
+              MO Center=  6.6D-02, -8.3D-02,  3.2D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.997779   2 C  s                45     -2.718633  10 C  s         
+     6     -2.538345   1 C  s                30     -2.271052   6 C  s         
+    11     -1.638150   2 C  s                41      0.969379  10 C  s         
+     2      0.907356   1 C  s                31      0.623139   6 C  px        
+     7     -0.601980   1 C  px               26      0.507569   6 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.037335D+00
+              MO Center= -5.3D-01,  1.4D-01, -2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.062742   1 C  s                45     -3.956748  10 C  s         
+    17      2.202115   2 C  py               16      1.612572   2 C  px        
+     2     -1.510387   1 C  s                41      1.475797  10 C  s         
+    18     -0.943256   2 C  pz               32     -0.879404   6 C  py        
+     7      0.764518   1 C  px               47      0.747489  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16069685 y =  -0.23387435 z =   0.09644741
+
+ moments of inertia (a.u.)
+ ------------------
+         214.382051735981         -23.002900347387         -23.681261004644
+         -23.002900347387         252.151654253129          77.713994401026
+         -23.681261004644          77.713994401026         342.572997584389
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.159075     -2.064161     -2.064161      3.969247
+     1   0 1 0      0.055242      3.518422      3.518422     -6.981603
+     1   0 0 1     -0.104977     -1.228692     -1.228692      2.352407
+
+     2   2 0 0    -19.138803    -71.485644    -71.485644    123.832486
+     2   1 1 0      0.305444     -7.101939     -7.101939     14.509322
+     2   1 0 1      0.144001     -7.167095     -7.167095     14.478192
+     2   0 2 0    -19.464515    -60.752080    -60.752080    102.039645
+     2   0 1 1     -0.703794     24.364720     24.364720    -49.433235
+     2   0 0 2    -20.473463    -31.814858    -31.814858     43.156254
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.263320  -1.561298   0.359878   -0.001275  -0.000103  -0.000598
+   2 C       0.318451  -0.298371   0.229011    0.001566   0.000715   0.002575
+   3 H      -2.939841  -2.027259  -1.561953   -0.001974  -0.000978  -0.004303
+   4 H      -3.662704  -0.268571   1.208013   -0.002364   0.003146   0.000615
+   5 H      -2.171160  -3.307229   1.474516    0.001885  -0.001848   0.000979
+   6 C       2.422315  -1.307013   1.186931    0.002651  -0.000519   0.000105
+   7 H       2.391183  -3.099813   2.189508   -0.002082  -0.001316   0.000177
+   8 H       4.225883  -0.346581   0.949881    0.000454   0.003050  -0.002754
+   9 H      -0.167421   1.681117  -3.230216   -0.000399  -0.006578  -0.002385
+  10 C       0.363934   2.146135  -1.265782    0.000516   0.001615   0.000901
+  11 H      -1.011047   3.509523  -0.491181   -0.002443   0.002256   0.003462
+  12 H       2.256073   3.000495  -1.246384    0.003463   0.000559   0.001226
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   6 energy=       -156.372328
+ string: running bead                     7
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     88.0
+   Time prior to 1st pass:     88.0
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3725733177 -2.75D+02  3.21D-04  2.79D-04    88.0
+ d= 0,ls=0.0,diis     2   -156.3726156373 -4.23D-05  1.55D-04  3.16D-05    88.1
+ d= 0,ls=0.0,diis     3   -156.3726160411 -4.04D-07  8.37D-05  2.92D-05    88.1
+ d= 0,ls=0.0,diis     4   -156.3726195148 -3.47D-06  1.97D-05  1.75D-06    88.1
+ d= 0,ls=0.0,diis     5   -156.3726197523 -2.37D-07  2.20D-06  1.78D-08    88.2
+
+
+         Total DFT energy =     -156.372619752255
+      One electron energy =     -444.253537283702
+           Coulomb energy =      193.385821530438
+    Exchange-Corr. energy =      -24.574196924930
+ Nuclear repulsion energy =      119.069292925939
+
+ Numeric. integr. density =       32.000019928463
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012993D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.1D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985412   2 C  s                11      0.109946   2 C  s         
+    15     -0.094768   2 C  s                30      0.033071   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011529D+01
+              MO Center= -1.1D+00, -7.4D-01,  1.5D-01, r^2= 3.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.963096   1 C  s                40     -0.212568  10 C  s         
+     2      0.110313   1 C  s                 6     -0.093487   1 C  s         
+    45      0.028249  10 C  s                41     -0.026513  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011405D+01
+              MO Center=  1.3D-01,  1.0D+00, -6.3D-01, r^2= 3.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.962835  10 C  s                 1      0.211339   1 C  s         
+    41      0.109354  10 C  s                45     -0.090054  10 C  s         
+    10      0.025803   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010217D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.3D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985142   6 C  s                26      0.106475   6 C  s         
+    30     -0.081196   6 C  s                15      0.025626   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.023461D-01
+              MO Center=  1.3D-01, -1.3D-01,  6.0D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.331173   2 C  s                45      0.241195  10 C  s         
+     6      0.235412   1 C  s                30      0.201572   6 C  s         
+    11      0.171650   2 C  s                10     -0.162013   2 C  s         
+    26      0.114014   6 C  s                25     -0.103407   6 C  s         
+    40     -0.100405  10 C  s                41      0.099635  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.884991D-01
+              MO Center= -5.2D-01,  1.2D-02, -1.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.488324   1 C  s                45     -0.434527  10 C  s         
+     1     -0.159808   1 C  s                 2      0.151076   1 C  s         
+    40      0.141844  10 C  s                41     -0.133600  10 C  s         
+    13     -0.103899   2 C  py               23      0.097436   5 H  s         
+    12     -0.089741   2 C  px               19      0.089618   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.780300D-01
+              MO Center=  4.4D-01, -1.7D-01,  1.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.416262   6 C  s                45     -0.331142  10 C  s         
+     6     -0.251631   1 C  s                26      0.172060   6 C  s         
+    25     -0.163293   6 C  s                12      0.156068   2 C  px        
+    40      0.107962  10 C  s                41     -0.103498  10 C  s         
+    34      0.095475   7 H  s                36      0.093219   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.177206D-01
+              MO Center=  4.6D-01, -3.0D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.469032   2 C  s                30     -0.282561   6 C  s         
+    45     -0.190653  10 C  s                 6     -0.186722   1 C  s         
+    27     -0.178392   6 C  px                3      0.141256   1 C  px        
+    11      0.138940   2 C  s                43     -0.139198  10 C  py        
+    10     -0.135032   2 C  s                34     -0.125445   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.517512D-01
+              MO Center=  4.8D-01, -3.1D-01,  2.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.225016   6 C  py                3     -0.168223   1 C  px        
+    34     -0.156052   7 H  s                13      0.148454   2 C  py        
+    32      0.144705   6 C  py               36      0.138426   8 H  s         
+    27      0.129149   6 C  px               12      0.126277   2 C  px        
+    42      0.126113  10 C  px               35     -0.125307   7 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.421043D-01
+              MO Center=  1.6D-01, -1.7D-01,  1.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.198369   1 C  py               27      0.189890   6 C  px        
+    42     -0.185158  10 C  px               12     -0.178384   2 C  px        
+    23     -0.154575   5 H  s                51     -0.149298  12 H  s         
+     8      0.142246   1 C  py               46     -0.136701  10 C  px        
+    30      0.131889   6 C  s                43     -0.122669  10 C  py        
+
+ Vector   11  Occ=2.000000D+00  E=-4.301603D-01
+              MO Center= -5.4D-01,  2.3D-01, -3.2D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.216644  10 C  pz                5      0.201207   1 C  pz        
+    48      0.159751  10 C  pz                9      0.148333   1 C  pz        
+    38     -0.146903   9 H  s                49      0.135999  11 H  s         
+    39     -0.135296   9 H  s                14      0.132331   2 C  pz        
+    19     -0.132598   3 H  s                21      0.132504   4 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.840586D-01
+              MO Center= -7.8D-01,  1.9D-01, -3.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.248076   1 C  pz               44     -0.224265  10 C  pz        
+     9      0.198986   1 C  pz               48     -0.179968  10 C  pz        
+    19     -0.170706   3 H  s                21      0.159275   4 H  s         
+    38      0.159994   9 H  s                20     -0.157098   3 H  s         
+    49     -0.154251  11 H  s                22      0.145561   4 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.696980D-01
+              MO Center= -1.1D-01, -3.3D-01,  1.4D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.206461  10 C  px                4      0.201602   1 C  py        
+    23     -0.187680   5 H  s                24     -0.177275   5 H  s         
+     8      0.161282   1 C  py               46      0.160301  10 C  px        
+    51      0.148898  12 H  s                27     -0.148135   6 C  px        
+     5     -0.145760   1 C  pz               52      0.140421  12 H  s         
+
+ Vector   14  Occ=2.000000D+00  E=-3.639808D-01
+              MO Center=  8.9D-02,  2.1D-01, -1.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.234206   2 C  px               42     -0.220147  10 C  px        
+     3     -0.191737   1 C  px               27     -0.189648   6 C  px        
+    46     -0.186035  10 C  px                7     -0.148173   1 C  px        
+    16      0.147168   2 C  px               51     -0.137490  12 H  s         
+    52     -0.132066  12 H  s                50      0.125900  11 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.329105D-01
+              MO Center=  2.5D-01, -2.0D-01,  1.3D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.236985   2 C  py               43     -0.223561  10 C  py        
+     3     -0.198071   1 C  px               47     -0.174521  10 C  py        
+    17      0.164795   2 C  py                4     -0.156485   1 C  py        
+     7     -0.152860   1 C  px               35      0.151582   7 H  s         
+    12      0.150156   2 C  px               37     -0.145815   8 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.417299D-01
+              MO Center=  6.0D-01, -3.6D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.326417   6 C  pz               29      0.300973   6 C  pz        
+    18      0.269434   2 C  pz               14      0.264411   2 C  pz        
+    32      0.185743   6 C  py               28      0.172373   6 C  py        
+    13      0.152350   2 C  py               17      0.151660   2 C  py        
+    39      0.127693   9 H  s                20      0.125206   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.561767D-02
+              MO Center=  5.2D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.548010   6 C  pz               18      0.523144   2 C  pz        
+    14      0.320166   2 C  pz               32     -0.316595   6 C  py        
+    17      0.308582   2 C  py               29     -0.293123   6 C  pz        
+    20      0.289556   3 H  s                39      0.275877   9 H  s         
+    22     -0.242183   4 H  s                50     -0.235557  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.171030D-01
+              MO Center= -1.9D-01,  3.4D-02, -1.1D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.222598   1 C  s                45      1.207262  10 C  s         
+    52     -0.679680  12 H  s                24     -0.666632   5 H  s         
+    30      0.661389   6 C  s                22     -0.631834   4 H  s         
+    50     -0.619176  11 H  s                20     -0.613150   3 H  s         
+    39     -0.611892   9 H  s                37     -0.538704   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.555379D-01
+              MO Center= -1.5D-01,  1.5D-01, -1.5D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.813661  12 H  s                46      0.799482  10 C  px        
+    24     -0.720290   5 H  s                50      0.669919  11 H  s         
+    39      0.656422   9 H  s                22      0.646792   4 H  s         
+    20      0.604699   3 H  s                37     -0.547214   8 H  s         
+     8     -0.493014   1 C  py               30      0.446460   6 C  s         
+
+ Vector   20  Occ=0.000000D+00  E= 1.653563D-01
+              MO Center=  5.5D-01, -5.2D-01,  3.9D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.008751   7 H  s                37     -0.910995   8 H  s         
+    32      0.669259   6 C  py               24      0.628011   5 H  s         
+     8      0.554675   1 C  py               52     -0.471449  12 H  s         
+     6      0.462465   1 C  s                45     -0.448674  10 C  s         
+    31      0.397933   6 C  px               46      0.386371  10 C  px        
+
+ Vector   21  Occ=0.000000D+00  E= 1.816156D-01
+              MO Center= -6.6D-01,  1.4D-01, -3.1D-01, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.691042   1 C  s                45     -1.596474  10 C  s         
+    24     -0.815641   5 H  s                39      0.795028   9 H  s         
+    20     -0.782550   3 H  s                22     -0.762688   4 H  s         
+    50      0.742172  11 H  s                52      0.727306  12 H  s         
+     7     -0.285321   1 C  px               47     -0.269162  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.921945D-01
+              MO Center=  2.3D-01, -1.9D-01, -8.2D-02, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.281046   6 C  s                39      0.776433   9 H  s         
+    37     -0.769629   8 H  s                35     -0.763788   7 H  s         
+    20      0.635911   3 H  s                45     -0.626461  10 C  s         
+    50     -0.592935  11 H  s                22     -0.577260   4 H  s         
+    48      0.545912  10 C  pz               24      0.536122   5 H  s         
+
+ Vector   23  Occ=0.000000D+00  E= 1.961542D-01
+              MO Center=  2.6D-02, -1.3D-01,  2.0D-01, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.286996   6 C  s                35     -0.789638   7 H  s         
+    22      0.738833   4 H  s                 9     -0.725650   1 C  pz        
+    37     -0.702893   8 H  s                50      0.698247  11 H  s         
+    20     -0.683096   3 H  s                45     -0.631835  10 C  s         
+    48     -0.590509  10 C  pz               52      0.537437  12 H  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.032683D-01
+              MO Center= -9.0D-01,  3.6D-01, -4.9D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.007810  11 H  s                20      0.991262   3 H  s         
+    39     -0.986924   9 H  s                22     -0.951927   4 H  s         
+    48     -0.795477  10 C  pz                9      0.786821   1 C  pz        
+    47     -0.497924  10 C  py                8      0.445796   1 C  py        
+     5      0.207024   1 C  pz                7     -0.206927   1 C  px        
+
+ Vector   25  Occ=0.000000D+00  E= 2.344862D-01
+              MO Center=  2.6D-01, -1.4D-01,  1.2D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.060564  12 H  s                24      1.034238   5 H  s         
+    46      0.859017  10 C  px               35     -0.743921   7 H  s         
+    37      0.744511   8 H  s                 8      0.618345   1 C  py        
+    22     -0.527447   4 H  s                50      0.499259  11 H  s         
+     7     -0.482969   1 C  px               32     -0.479189   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.477989D-01
+              MO Center= -2.5D-01, -3.6D-03, -1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.799358   2 C  s                 6     -1.091801   1 C  s         
+    45     -1.070240  10 C  s                 7     -0.940633   1 C  px        
+    47      0.930864  10 C  py               30     -0.697983   6 C  s         
+    16     -0.602146   2 C  px                8     -0.555407   1 C  py        
+    48     -0.453701  10 C  pz               18     -0.325141   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.423551D-01
+              MO Center=  2.9D-01, -1.8D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.768338   2 C  py                7      1.260410   1 C  px        
+    16      1.261582   2 C  px               32     -1.167894   6 C  py        
+    37      1.130537   8 H  s                45     -1.125436  10 C  s         
+    35     -1.101213   7 H  s                47      1.093131  10 C  py        
+     6      1.086737   1 C  s                18     -0.779778   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.330772D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.861646   6 C  s                16     -2.530002   2 C  px        
+    31     -2.369191   6 C  px               15     -2.321233   2 C  s         
+    18     -1.207309   2 C  pz               17      1.197357   2 C  py        
+    32      1.132507   6 C  py               33     -1.093628   6 C  pz        
+     8     -0.824561   1 C  py               46      0.799544  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.515179D-01
+              MO Center= -3.8D-01,  7.8D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.618151  10 C  px                8      0.578917   1 C  py        
+    42      0.467969  10 C  px                4     -0.452806   1 C  py        
+     9     -0.366431   1 C  pz               23      0.364788   5 H  s         
+    51      0.353278  12 H  s                27     -0.308065   6 C  px        
+    47     -0.289551  10 C  py                5      0.273933   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.944814D-01
+              MO Center= -3.1D-01, -4.2D-01,  1.2D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.057933   1 C  px                3     -0.676859   1 C  px        
+    32     -0.604405   6 C  py               16      0.533578   2 C  px        
+    46     -0.446372  10 C  px               47      0.436592  10 C  py        
+    31     -0.429199   6 C  px               48     -0.384595  10 C  pz        
+     6      0.315444   1 C  s                43     -0.299009  10 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.032243D-01
+              MO Center=  3.6D-01, -1.7D-01,  7.5D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.679158  10 C  py               29     -0.593576   6 C  pz        
+     9      0.541670   1 C  pz               33      0.513128   6 C  pz        
+    14     -0.416089   2 C  pz               43     -0.395884  10 C  py        
+    16     -0.327699   2 C  px               17      0.278728   2 C  py        
+    13     -0.273122   2 C  py                5     -0.268305   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.099073D-01
+              MO Center=  1.4D-01,  2.5D-01, -8.8D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.769388  10 C  py               16      0.750903   2 C  px        
+    48      0.678439  10 C  pz               15     -0.663188   2 C  s         
+     8      0.601572   1 C  py                7      0.523586   1 C  px        
+    43      0.521905  10 C  py               18      0.464106   2 C  pz        
+    44     -0.461824  10 C  pz               30     -0.452702   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.704663D-01
+              MO Center= -3.6D-01,  8.6D-02, -1.3D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.896614  10 C  pz                9      0.854493   1 C  pz        
+     8      0.553787   1 C  py               44      0.539544  10 C  pz        
+    47     -0.537494  10 C  py                5     -0.507486   1 C  pz        
+    19      0.334028   3 H  s                 4     -0.321796   1 C  py        
+    21     -0.320080   4 H  s                38     -0.319034   9 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.139706D-01
+              MO Center=  7.1D-01, -3.5D-01,  3.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.815820   6 C  pz               29     -0.704034   6 C  pz        
+    32      0.498522   6 C  py               28     -0.434147   6 C  py        
+    18     -0.421261   2 C  pz               14      0.404140   2 C  pz        
+    17     -0.383825   2 C  py               48     -0.282004  10 C  pz        
+    13      0.272717   2 C  py               38     -0.262881   9 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.401409D-01
+              MO Center=  1.1D-01, -1.3D-01,  6.5D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.944604   2 C  py               47      0.738244  10 C  py        
+    16      0.697551   2 C  px               13     -0.633788   2 C  py        
+     7      0.567748   1 C  px                8      0.519166   1 C  py        
+    48     -0.467762  10 C  pz               34      0.399892   7 H  s         
+    23      0.380823   5 H  s                51     -0.382482  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.469881D-01
+              MO Center=  1.2D+00, -6.2D-01,  5.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.669567   8 H  s                31     -0.570148   6 C  px        
+    30     -0.564745   6 C  s                34      0.546922   7 H  s         
+     7     -0.540939   1 C  px               12      0.497195   2 C  px        
+    27      0.471828   6 C  px               46     -0.384531  10 C  px        
+    33     -0.294120   6 C  pz               17     -0.292218   2 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.961348D-01
+              MO Center= -9.7D-02, -7.0D-02,  2.2D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.577439   2 C  px               30     -1.342013   6 C  s         
+    18      1.212333   2 C  pz               46     -1.012948  10 C  px        
+     9     -0.867546   1 C  pz               45      0.776143  10 C  s         
+     6      0.731747   1 C  s                17     -0.673956   2 C  py        
+     8      0.611961   1 C  py               24      0.562224   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.286613D-01
+              MO Center= -1.6D-01, -2.7D-02, -8.0D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.127247  10 C  pz                9      1.041845   1 C  pz        
+     8      0.970424   1 C  py               18     -0.950502   2 C  pz        
+    17     -0.895140   2 C  py               47      0.742951  10 C  py        
+    16      0.729867   2 C  px               22     -0.632143   4 H  s         
+    50     -0.628267  11 H  s                46     -0.564255  10 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 9.659953D-01
+              MO Center= -6.0D-01,  1.8D-01, -3.3D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.996688   2 C  px               30     -0.801467   6 C  s         
+    46     -0.545822  10 C  px               18      0.533658   2 C  pz        
+    19      0.498338   3 H  s                38      0.497788   9 H  s         
+    21      0.481400   4 H  s                49      0.478009  11 H  s         
+    17     -0.446407   2 C  py                8      0.443779   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.907122D-01
+              MO Center=  8.7D-02, -7.8D-02,  1.6D-04, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.335974  10 C  px               17     -1.053219   2 C  py        
+     8      0.892821   1 C  py               52     -0.794836  12 H  s         
+    16     -0.761803   2 C  px               24      0.760713   5 H  s         
+     9     -0.738668   1 C  pz                6     -0.695340   1 C  s         
+     7     -0.689744   1 C  px               37     -0.684939   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.040587D+00
+              MO Center= -7.5D-01,  1.6D-01, -3.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.728162   3 H  s                18      0.718077   2 C  pz        
+    19     -0.612747   3 H  s                50     -0.600303  11 H  s         
+    22     -0.589684   4 H  s                39      0.586658   9 H  s         
+    21      0.553497   4 H  s                49      0.542358  11 H  s         
+    38     -0.536807   9 H  s                14     -0.394158   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.051563D+00
+              MO Center=  9.3D-01, -5.5D-01,  5.1D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.476339   6 C  py               35      1.317104   7 H  s         
+    37     -1.305456   8 H  s                31      0.962745   6 C  px        
+    46     -0.739824  10 C  px               28     -0.732630   6 C  py        
+    33     -0.620017   6 C  pz                8     -0.542574   1 C  py        
+    22      0.535249   4 H  s                27     -0.484552   6 C  px        
+
+ Vector   43  Occ=0.000000D+00  E= 1.075897D+00
+              MO Center= -9.3D-01,  4.2D-01, -6.2D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.027039   9 H  s                20      0.963998   3 H  s         
+    50      0.935224  11 H  s                22     -0.894720   4 H  s         
+    38      0.643033   9 H  s                49     -0.580912  11 H  s         
+     9      0.577503   1 C  pz               19     -0.574258   3 H  s         
+    48     -0.566196  10 C  pz               21      0.541702   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.087570D+00
+              MO Center= -1.5D-01, -2.1D-01,  8.7D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.832639   5 H  s                51     -0.729083  12 H  s         
+    24     -0.660232   5 H  s                17     -0.563142   2 C  py        
+    52      0.535991  12 H  s                32     -0.518427   6 C  py        
+    46      0.443402  10 C  px               16     -0.437798   2 C  px        
+     7     -0.417976   1 C  px               31     -0.406466   6 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.108904D+00
+              MO Center=  3.6D-01, -1.1D-01,  9.8D-02, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.951873  12 H  s                24      0.933267   5 H  s         
+    51     -0.802345  12 H  s                23     -0.716418   5 H  s         
+    37     -0.635182   8 H  s                31      0.626025   6 C  px        
+    35     -0.600223   7 H  s                30      0.422054   6 C  s         
+    27     -0.397216   6 C  px                6     -0.374434   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.141753D+00
+              MO Center= -6.6D-01,  3.4D-01, -3.9D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.848069  12 H  s                 8      0.793433   1 C  py        
+    47      0.795855  10 C  py               24      0.764194   5 H  s         
+    46      0.660966  10 C  px                6     -0.572937   1 C  s         
+    45      0.543139  10 C  s                50     -0.506911  11 H  s         
+    38      0.501842   9 H  s                49      0.503130  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.161740D+00
+              MO Center=  2.4D-01, -2.5D-01,  2.0D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.727041   2 C  px               30     -1.654233   6 C  s         
+    31      1.429452   6 C  px               17     -1.353319   2 C  py        
+    18      1.332190   2 C  pz               35     -0.752372   7 H  s         
+    37     -0.728692   8 H  s                15      0.723796   2 C  s         
+    45      0.710281  10 C  s                12     -0.666142   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.422928D+00
+              MO Center=  4.8D-01, -3.1D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.289317   6 C  s                26     -1.249107   6 C  s         
+    11     -0.934549   2 C  s                15      0.880119   2 C  s         
+    16     -0.800617   2 C  px               37     -0.610710   8 H  s         
+    35     -0.596434   7 H  s                 2     -0.539751   1 C  s         
+    41     -0.540701  10 C  s                45      0.525590  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.518221D+00
+              MO Center=  6.6D-01, -4.2D-01,  3.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.048133   2 C  py               32     -2.230594   6 C  py        
+    16      2.172062   2 C  px               31     -1.463258   6 C  px        
+    45     -1.419044  10 C  s                18     -1.338092   2 C  pz        
+     6      1.284042   1 C  s                33      1.006450   6 C  pz        
+     7      0.842060   1 C  px               35     -0.781089   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742509D+00
+              MO Center=  4.4D-01, -2.6D-01,  1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.694849   6 C  s                 6     -2.002941   1 C  s         
+    45     -1.842594  10 C  s                16     -1.737808   2 C  px        
+    15     -1.725304   2 C  s                26     -1.307320   6 C  s         
+    41      0.962790  10 C  s                 2      0.946510   1 C  s         
+    31     -0.903578   6 C  px               18     -0.712054   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.913120D+00
+              MO Center=  5.6D-02, -9.2D-02,  2.9D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.983420   2 C  s                45     -2.696222  10 C  s         
+     6     -2.577908   1 C  s                30     -2.253725   6 C  s         
+    11     -1.634519   2 C  s                41      0.962679  10 C  s         
+     2      0.923295   1 C  s                31      0.618033   6 C  px        
+     7     -0.606986   1 C  px               26      0.503013   6 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.036516D+00
+              MO Center= -5.2D-01,  1.5D-01, -2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.048124   1 C  s                45     -3.983477  10 C  s         
+    17      2.216595   2 C  py               16      1.607035   2 C  px        
+     2     -1.502908   1 C  s                41      1.481458  10 C  s         
+    18     -0.958767   2 C  pz               32     -0.883671   6 C  py        
+     7      0.762264   1 C  px               47      0.748586  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16029465 y =  -0.23432321 z =   0.09160834
+
+ moments of inertia (a.u.)
+ ------------------
+         215.233881886773         -23.160898091124         -23.919167585143
+         -23.160898091124         252.295448600123          78.218506901324
+         -23.919167585143          78.218506901324         342.351860550245
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.159952     -2.054585     -2.054585      3.949218
+     1   0 1 0      0.060002      3.520294      3.520294     -6.980585
+     1   0 0 1     -0.098574     -1.165410     -1.165410      2.232246
+
+     2   2 0 0    -19.139356    -71.340982    -71.340982    123.542607
+     2   1 1 0      0.308434     -7.152413     -7.152413     14.613260
+     2   1 0 1      0.162116     -7.235077     -7.235077     14.632270
+     2   0 2 0    -19.469052    -60.835049    -60.835049    102.201046
+     2   0 1 1     -0.723775     24.510721     24.510721    -49.745216
+     2   0 0 2    -20.449580    -31.995313    -31.995313     43.541045
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.260444  -1.565254   0.357826   -0.001299  -0.000221  -0.000420
+   2 C       0.320790  -0.302956   0.211861    0.001593   0.000566   0.002072
+   3 H      -2.955586  -2.017289  -1.558976   -0.001755  -0.000831  -0.003916
+   4 H      -3.648612  -0.277281   1.229874   -0.002131   0.002889   0.000737
+   5 H      -2.162156  -3.317648   1.461421    0.001667  -0.001796   0.000977
+   6 C       2.418769  -1.304500   1.191442    0.002619  -0.000622   0.000427
+   7 H       2.380126  -3.091370   2.204248   -0.001917  -0.001260   0.000197
+   8 H       4.225873  -0.348027   0.971120    0.000450   0.002718  -0.002325
+   9 H      -0.205868   1.718386  -3.237449   -0.000666  -0.005344  -0.002423
+  10 C       0.361868   2.147763  -1.276320    0.000347   0.001521   0.000365
+  11 H      -0.990828   3.514627  -0.470309   -0.002355   0.001977   0.003141
+  12 H       2.260370   2.987698  -1.276533    0.003445   0.000405   0.001168
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   7 energy=       -156.372620
+ string: running bead                     8
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     88.4
+   Time prior to 1st pass:     88.4
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3728714069 -2.75D+02  2.63D-04  1.90D-04    88.5
+ d= 0,ls=0.0,diis     2   -156.3729013014 -2.99D-05  1.26D-04  2.27D-05    88.5
+ d= 0,ls=0.0,diis     3   -156.3729018291 -5.28D-07  6.61D-05  1.92D-05    88.6
+ d= 0,ls=0.0,diis     4   -156.3729041001 -2.27D-06  1.56D-05  1.09D-06    88.6
+ d= 0,ls=0.0,diis     5   -156.3729042478 -1.48D-07  1.87D-06  1.37D-08    88.6
+
+
+         Total DFT energy =     -156.372904247829
+      One electron energy =     -444.227114079019
+           Coulomb energy =      193.373381113055
+    Exchange-Corr. energy =      -24.576036197448
+ Nuclear repulsion energy =      119.056864915583
+
+ Numeric. integr. density =       32.000010434139
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.013012D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.0D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985444   2 C  s                11      0.109929   2 C  s         
+    15     -0.094678   2 C  s                30      0.033051   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011482D+01
+              MO Center= -1.1D+00, -6.6D-01,  1.1D-01, r^2= 5.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.941328   1 C  s                40     -0.294677  10 C  s         
+     2      0.108023   1 C  s                 6     -0.092102   1 C  s         
+    41     -0.035799  10 C  s                45      0.035791  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011392D+01
+              MO Center=  6.8D-02,  9.6D-01, -6.0D-01, r^2= 5.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.940964  10 C  s                 1      0.293503   1 C  s         
+    41      0.106667  10 C  s                45     -0.087375  10 C  s         
+     2      0.031303   1 C  s                10      0.026615   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010218D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.3D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985134   6 C  s                26      0.106460   6 C  s         
+    30     -0.081110   6 C  s                15      0.025518   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.021577D-01
+              MO Center=  1.2D-01, -1.3D-01,  5.9D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.331459   2 C  s                45      0.240651  10 C  s         
+     6      0.236575   1 C  s                30      0.201401   6 C  s         
+    11      0.171657   2 C  s                10     -0.161966   2 C  s         
+    26      0.114075   6 C  s                25     -0.103445   6 C  s         
+    40     -0.100066  10 C  s                41      0.099307  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.887732D-01
+              MO Center= -5.0D-01,  4.7D-02, -1.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.480459   1 C  s                45     -0.443545  10 C  s         
+     1     -0.157281   1 C  s                 2      0.148671   1 C  s         
+    40      0.144933  10 C  s                41     -0.136651  10 C  s         
+    13     -0.105904   2 C  py               23      0.096218   5 H  s         
+    51     -0.089887  12 H  s                19      0.088098   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.780676D-01
+              MO Center=  4.2D-01, -2.0D-01,  1.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.416712   6 C  s                45     -0.319524  10 C  s         
+     6     -0.265036   1 C  s                26      0.172294   6 C  s         
+    25     -0.163482   6 C  s                12      0.157834   2 C  px        
+    40      0.104265  10 C  s                41     -0.100062  10 C  s         
+    34      0.095289   7 H  s                36      0.093777   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.183031D-01
+              MO Center=  4.6D-01, -3.0D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.467971   2 C  s                30     -0.282855   6 C  s         
+    45     -0.189310  10 C  s                 6     -0.186400   1 C  s         
+    27     -0.177927   6 C  px                3      0.140424   1 C  px        
+    11      0.139003   2 C  s                43     -0.139186  10 C  py        
+    10     -0.134995   2 C  s                34     -0.125829   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.516837D-01
+              MO Center=  4.7D-01, -3.0D-01,  2.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.222003   6 C  py                3     -0.169449   1 C  px        
+    34     -0.153196   7 H  s                13      0.151790   2 C  py        
+    32      0.143031   6 C  py               36      0.140029   8 H  s         
+    27      0.134185   6 C  px               42      0.123525  10 C  px        
+    12      0.122793   2 C  px               35     -0.123273   7 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.422299D-01
+              MO Center=  1.6D-01, -1.7D-01,  9.5D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.197903   1 C  py               27      0.187265   6 C  px        
+    42     -0.187617  10 C  px               12     -0.182157   2 C  px        
+    23     -0.153956   5 H  s                51     -0.149733  12 H  s         
+     8      0.141866   1 C  py               46     -0.138420  10 C  px        
+    30      0.130010   6 C  s                16     -0.122577   2 C  px        
+
+ Vector   11  Occ=2.000000D+00  E=-4.298997D-01
+              MO Center= -5.5D-01,  2.2D-01, -3.1D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.215638  10 C  pz                5      0.204667   1 C  pz        
+    48      0.159099  10 C  pz                9      0.150904   1 C  pz        
+    38     -0.143957   9 H  s                49      0.136857  11 H  s         
+    19     -0.133858   3 H  s                21      0.133851   4 H  s         
+    14      0.133004   2 C  pz               39     -0.132704   9 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.841377D-01
+              MO Center= -7.7D-01,  2.2D-01, -3.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.244500   1 C  pz               44     -0.228408  10 C  pz        
+     9      0.196005   1 C  pz               48     -0.183164  10 C  pz        
+    19     -0.167537   3 H  s                21      0.160723   4 H  s         
+    38      0.160666   9 H  s                49     -0.156127  11 H  s         
+    20     -0.153611   3 H  s                22      0.146768   4 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.695640D-01
+              MO Center= -6.7D-02, -2.7D-01,  1.1D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.217950  10 C  px                4      0.199958   1 C  py        
+    23     -0.184478   5 H  s                24     -0.174313   5 H  s         
+    46      0.170000  10 C  px                8      0.159341   1 C  py        
+    51      0.156676  12 H  s                52      0.147924  12 H  s         
+     5     -0.143048   1 C  pz               28     -0.140983   6 C  py        
+
+ Vector   14  Occ=2.000000D+00  E=-3.642326D-01
+              MO Center=  4.2D-02,  1.4D-01, -1.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.233219   2 C  px               42     -0.208658  10 C  px        
+     3     -0.195684   1 C  px               27     -0.194624   6 C  px        
+    46     -0.176922  10 C  px                7     -0.151395   1 C  px        
+    16      0.146592   2 C  px               51     -0.128171  12 H  s         
+    52     -0.122589  12 H  s                50      0.121486  11 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.331543D-01
+              MO Center=  2.5D-01, -2.0D-01,  1.3D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.234220   2 C  py               43     -0.223558  10 C  py        
+     3     -0.200704   1 C  px               47     -0.174774  10 C  py        
+    17      0.162786   2 C  py                4     -0.154640   1 C  py        
+     7     -0.154710   1 C  px               12      0.153155   2 C  px        
+    35      0.151291   7 H  s                37     -0.147531   8 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.417570D-01
+              MO Center=  5.9D-01, -3.6D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.324456   6 C  pz               29      0.299282   6 C  pz        
+    18      0.267482   2 C  pz               14      0.263579   2 C  pz        
+    32      0.187653   6 C  py               28      0.173812   6 C  py        
+    13      0.153918   2 C  py               17      0.153858   2 C  py        
+    39      0.126580   9 H  s                20      0.124904   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.560784D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.546020   6 C  pz               18      0.522981   2 C  pz        
+    14      0.319284   2 C  pz               32     -0.318840   6 C  py        
+    17      0.309939   2 C  py               29     -0.292549   6 C  pz        
+    20      0.279021   3 H  s                39      0.269973   9 H  s         
+    22     -0.248670   4 H  s                50     -0.243714  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.176940D-01
+              MO Center= -1.9D-01,  2.6D-02, -1.1D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.224483   1 C  s                45      1.213775  10 C  s         
+    52     -0.684760  12 H  s                24     -0.674025   5 H  s         
+    30      0.662563   6 C  s                22     -0.626713   4 H  s         
+    50     -0.618270  11 H  s                20     -0.615181   3 H  s         
+    39     -0.612888   9 H  s                37     -0.535826   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.560635D-01
+              MO Center= -1.8D-01,  1.3D-01, -1.5D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.805328  12 H  s                46     -0.797758  10 C  px        
+    24      0.731414   5 H  s                50     -0.668660  11 H  s         
+    39     -0.660064   9 H  s                22     -0.649120   4 H  s         
+    20     -0.621119   3 H  s                37      0.526732   8 H  s         
+     8      0.503205   1 C  py                7     -0.440127   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.653165D-01
+              MO Center=  5.7D-01, -4.9D-01,  3.7D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.997270   7 H  s                37     -0.921327   8 H  s         
+    32      0.662508   6 C  py               24      0.602729   5 H  s         
+     8      0.540661   1 C  py                6      0.479430   1 C  s         
+    52     -0.481745  12 H  s                45     -0.468011  10 C  s         
+    31      0.409920   6 C  px               46      0.397451  10 C  px        
+
+ Vector   21  Occ=0.000000D+00  E= 1.818298D-01
+              MO Center= -6.4D-01,  1.5D-01, -3.0D-01, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.677174   1 C  s                45     -1.609141  10 C  s         
+    24     -0.814549   5 H  s                39      0.783542   9 H  s         
+    20     -0.773839   3 H  s                22     -0.762789   4 H  s         
+    50      0.750175  11 H  s                52      0.747781  12 H  s         
+     7     -0.291967   1 C  px               47     -0.282679  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.932450D-01
+              MO Center=  4.8D-01, -3.2D-01,  5.9D-02, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.454315   6 C  s                35     -0.864414   7 H  s         
+    37     -0.862365   8 H  s                45     -0.693082  10 C  s         
+    39      0.681820   9 H  s                 6     -0.603394   1 C  s         
+    52      0.595833  12 H  s                24      0.591906   5 H  s         
+    20      0.563251   3 H  s                50     -0.492268  11 H  s         
+
+ Vector   23  Occ=0.000000D+00  E= 1.959351D-01
+              MO Center= -2.1D-01,  1.3D-04,  6.5D-02, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.102708   6 C  s                22      0.808363   4 H  s         
+    50      0.780177  11 H  s                 9     -0.768045   1 C  pz        
+    20     -0.743910   3 H  s                35     -0.674064   7 H  s         
+    48     -0.670223  10 C  pz               39     -0.646428   9 H  s         
+    37     -0.607308   8 H  s                45     -0.525232  10 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.032820D-01
+              MO Center= -9.2D-01,  3.6D-01, -4.8D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.002163  11 H  s                20      0.991119   3 H  s         
+    39     -0.990106   9 H  s                22     -0.964350   4 H  s         
+    48     -0.796882  10 C  pz                9      0.789096   1 C  pz        
+    47     -0.491391  10 C  py                8      0.457493   1 C  py        
+     5      0.206836   1 C  pz               44     -0.204932  10 C  pz        
+
+ Vector   25  Occ=0.000000D+00  E= 2.346521D-01
+              MO Center=  2.5D-01, -1.6D-01,  1.2D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.058724  12 H  s                24      1.039780   5 H  s         
+    46      0.864429  10 C  px               37      0.747061   8 H  s         
+    35     -0.742559   7 H  s                 8      0.604564   1 C  py        
+    22     -0.515623   4 H  s                 7     -0.506010   1 C  px        
+    50      0.491995  11 H  s                32     -0.481591   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.474430D-01
+              MO Center= -2.4D-01,  5.8D-03, -1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.803568   2 C  s                 6     -1.086896   1 C  s         
+    45     -1.073947  10 C  s                47      0.930949  10 C  py        
+     7     -0.923425   1 C  px               30     -0.695917   6 C  s         
+    16     -0.598122   2 C  px                8     -0.572220   1 C  py        
+    48     -0.473965  10 C  pz               18     -0.314544   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.425974D-01
+              MO Center=  2.8D-01, -1.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.775759   2 C  py                7      1.268106   1 C  px        
+    16      1.256827   2 C  px               32     -1.159717   6 C  py        
+    37      1.123715   8 H  s                45     -1.120254  10 C  s         
+    35     -1.103760   7 H  s                 6      1.092696   1 C  s         
+    47      1.092632  10 C  py               18     -0.785019   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.338631D-01
+              MO Center=  1.1D+00, -5.8D-01,  5.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.854344   6 C  s                16     -2.523296   2 C  px        
+    31     -2.365590   6 C  px               15     -2.325938   2 C  s         
+    18     -1.225677   2 C  pz               17      1.192821   2 C  py        
+    32      1.126037   6 C  py               33     -1.124789   6 C  pz        
+     8     -0.823307   1 C  py               46      0.799953  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.507838D-01
+              MO Center= -3.8D-01,  8.2D-02, -1.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.624701  10 C  px                8      0.581781   1 C  py        
+    42      0.470241  10 C  px                4     -0.454241   1 C  py        
+     9     -0.365078   1 C  pz               23      0.363793   5 H  s         
+    51      0.354916  12 H  s                27     -0.302424   6 C  px        
+    47     -0.280417  10 C  py                5      0.273262   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.944016D-01
+              MO Center= -2.2D-01, -3.0D-01,  7.5D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.007001   1 C  px                3     -0.639820   1 C  px        
+    32     -0.608727   6 C  py               47      0.522454  10 C  py        
+    16      0.454480   2 C  px               31     -0.431863   6 C  px        
+    46     -0.430494  10 C  px               48     -0.411557  10 C  pz        
+    43     -0.351418  10 C  py               17      0.323149   2 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.031711D-01
+              MO Center=  3.5D-01, -2.4D-01,  1.3D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.583899   6 C  pz               47      0.555728  10 C  py        
+     9      0.535400   1 C  pz               33      0.503902   6 C  pz        
+    14     -0.441003   2 C  pz               48      0.320537  10 C  pz        
+    43     -0.317492  10 C  py               13     -0.284844   2 C  py        
+     5     -0.271282   1 C  pz               16     -0.258672   2 C  px        
+
+ Vector   32  Occ=0.000000D+00  E= 7.091548D-01
+              MO Center=  6.1D-02,  2.0D-01, -1.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.815473   2 C  px               47     -0.814863  10 C  py        
+    15     -0.698738   2 C  s                48      0.631167  10 C  pz        
+     7      0.612317   1 C  px                8      0.604105   1 C  py        
+    43      0.542092  10 C  py               30     -0.483472   6 C  s         
+    18      0.473784   2 C  pz                3     -0.457141   1 C  px        
+
+ Vector   33  Occ=0.000000D+00  E= 7.700551D-01
+              MO Center= -3.6D-01,  8.3D-02, -1.5D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.893345  10 C  pz                9      0.865223   1 C  pz        
+     8      0.545846   1 C  py               44      0.531890  10 C  pz        
+    47     -0.534457  10 C  py                5     -0.511097   1 C  pz        
+    19      0.329471   3 H  s                21     -0.321229   4 H  s         
+    38     -0.319021   9 H  s                 4     -0.317421   1 C  py        
+
+ Vector   34  Occ=0.000000D+00  E= 8.136810D-01
+              MO Center=  7.2D-01, -3.8D-01,  3.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.823856   6 C  pz               29     -0.712119   6 C  pz        
+    32      0.497605   6 C  py               18     -0.453901   2 C  pz        
+    28     -0.432659   6 C  py               14      0.411656   2 C  pz        
+    17     -0.352930   2 C  py               13      0.265931   2 C  py        
+    38     -0.257689   9 H  s                49      0.254469  11 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.404767D-01
+              MO Center=  4.9D-02, -1.0D-01,  3.1D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.978156   2 C  py               47      0.758387  10 C  py        
+    16      0.700975   2 C  px               13     -0.630513   2 C  py        
+     7      0.620756   1 C  px                8      0.517490   1 C  py        
+    48     -0.461694  10 C  pz               18     -0.406123   2 C  pz        
+    23      0.389518   5 H  s                51     -0.389924  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.469563D-01
+              MO Center=  1.2D+00, -6.5D-01,  6.1D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.670868   8 H  s                31     -0.597555   6 C  px        
+    34      0.579337   7 H  s                30     -0.563968   6 C  s         
+     7     -0.492980   1 C  px               27      0.476678   6 C  px        
+    12      0.469844   2 C  px               46     -0.366540  10 C  px        
+    33     -0.300329   6 C  pz               32      0.246656   6 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.978720D-01
+              MO Center= -1.0D-01, -5.4D-02, -4.7D-03, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.659800   2 C  px               30     -1.391688   6 C  s         
+    18      1.116079   2 C  pz               46     -1.072240  10 C  px        
+     9     -0.793389   1 C  pz               45      0.783509  10 C  s         
+     6      0.754543   1 C  s                17     -0.735405   2 C  py        
+     8      0.690990   1 C  py               24      0.579885   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.286445D-01
+              MO Center= -1.5D-01, -2.6D-02, -7.7D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.167288  10 C  pz                9      1.115240   1 C  pz        
+    18     -1.053816   2 C  pz                8      0.899745   1 C  py        
+    17     -0.841699   2 C  py               47      0.749631  10 C  py        
+    22     -0.607246   4 H  s                50     -0.606502  11 H  s         
+    16      0.589279   2 C  px               14      0.509741   2 C  pz        
+
+ Vector   39  Occ=0.000000D+00  E= 9.668820D-01
+              MO Center= -6.0D-01,  1.9D-01, -3.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.993547   2 C  px               30     -0.796137   6 C  s         
+    46     -0.542218  10 C  px               18      0.519515   2 C  pz        
+    19      0.494679   3 H  s                38      0.494379   9 H  s         
+    21      0.483642   4 H  s                49      0.482864  11 H  s         
+    17     -0.448387   2 C  py                8      0.444501   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.912856D-01
+              MO Center=  8.3D-02, -9.5D-02,  1.4D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.330042  10 C  px               17     -1.056401   2 C  py        
+     8      0.910219   1 C  py               52     -0.784799  12 H  s         
+    24      0.765565   5 H  s                16     -0.746328   2 C  px        
+     9     -0.726819   1 C  pz                6     -0.692900   1 C  s         
+     7     -0.694900   1 C  px               37     -0.684475   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.041495D+00
+              MO Center= -7.5D-01,  1.9D-01, -3.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.706239   2 C  pz               20      0.709298   3 H  s         
+    50     -0.615898  11 H  s                22     -0.608810   4 H  s         
+    19     -0.602514   3 H  s                39      0.596034   9 H  s         
+    21      0.559452   4 H  s                49      0.550611  11 H  s         
+    38     -0.543260   9 H  s                14     -0.391260   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.051798D+00
+              MO Center=  9.5D-01, -5.5D-01,  5.1D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.474575   6 C  py               35      1.320149   7 H  s         
+    37     -1.312657   8 H  s                31      0.978915   6 C  px        
+    46     -0.741823  10 C  px               28     -0.732456   6 C  py        
+    33     -0.626611   6 C  pz                8     -0.539072   1 C  py        
+    22      0.492402   4 H  s                27     -0.491966   6 C  px        
+
+ Vector   43  Occ=0.000000D+00  E= 1.075984D+00
+              MO Center= -9.6D-01,  4.2D-01, -5.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.006470   9 H  s                20      0.961395   3 H  s         
+    50      0.948361  11 H  s                22     -0.915754   4 H  s         
+    38      0.625587   9 H  s                49     -0.586527  11 H  s         
+     9      0.582221   1 C  pz               19     -0.576000   3 H  s         
+    48     -0.573806  10 C  pz               21      0.556118   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.086914D+00
+              MO Center= -1.1D-01, -1.5D-01,  4.0D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.809477   5 H  s                51     -0.747610  12 H  s         
+    24     -0.632467   5 H  s                52      0.559716  12 H  s         
+    17     -0.555897   2 C  py               32     -0.524551   6 C  py        
+    46      0.436705  10 C  px               16     -0.423077   2 C  px        
+     7     -0.400732   1 C  px               31     -0.395373   6 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.108815D+00
+              MO Center=  3.3D-01, -1.5D-01,  1.2D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.950978  12 H  s                24      0.939782   5 H  s         
+    51     -0.787921  12 H  s                23     -0.736551   5 H  s         
+    31      0.633724   6 C  px               37     -0.633596   8 H  s         
+    35     -0.603285   7 H  s                30      0.415697   6 C  s         
+    27     -0.400097   6 C  px                6     -0.352402   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.141626D+00
+              MO Center= -6.7D-01,  3.0D-01, -3.8D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.837111  12 H  s                 8      0.801701   1 C  py        
+    24      0.783100   5 H  s                47      0.771162  10 C  py        
+    46      0.649481  10 C  px                6     -0.563007   1 C  s         
+    45      0.544687  10 C  s                38      0.496216   9 H  s         
+    49      0.495471  11 H  s                50     -0.491553  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.162803D+00
+              MO Center=  2.6D-01, -2.4D-01,  1.8D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.728522   2 C  px               30     -1.653462   6 C  s         
+    31      1.420196   6 C  px               18      1.349208   2 C  pz        
+    17     -1.336362   2 C  py               35     -0.749088   7 H  s         
+    37     -0.732229   8 H  s                15      0.726532   2 C  s         
+    45      0.696145  10 C  s                12     -0.666328   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.422794D+00
+              MO Center=  4.8D-01, -3.1D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.286103   6 C  s                26     -1.248976   6 C  s         
+    11     -0.933798   2 C  s                15      0.884553   2 C  s         
+    16     -0.791853   2 C  px               37     -0.609595   8 H  s         
+    35     -0.599750   7 H  s                 2     -0.539817   1 C  s         
+    41     -0.540663  10 C  s                45      0.521081  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.517914D+00
+              MO Center=  6.6D-01, -4.2D-01,  3.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.059774   2 C  py               32     -2.213156   6 C  py        
+    16      2.164691   2 C  px               31     -1.476949   6 C  px        
+    45     -1.398459  10 C  s                18     -1.348057   2 C  pz        
+     6      1.305703   1 C  s                33      0.994936   6 C  pz        
+     7      0.848760   1 C  px               35     -0.767347   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742283D+00
+              MO Center=  4.3D-01, -2.7D-01,  1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.707174   6 C  s                 6     -1.967797   1 C  s         
+    45     -1.858432  10 C  s                15     -1.749158   2 C  s         
+    16     -1.705812   2 C  px               26     -1.310020   6 C  s         
+    41      0.956399  10 C  s                 2      0.944257   1 C  s         
+    31     -0.925278   6 C  px               18     -0.747240   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.913312D+00
+              MO Center=  4.6D-02, -9.7D-02,  2.5D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.964940   2 C  s                45     -2.683609  10 C  s         
+     6     -2.616444   1 C  s                30     -2.228889   6 C  s         
+    11     -1.630082   2 C  s                41      0.959149  10 C  s         
+     2      0.938037   1 C  s                 7     -0.610671   1 C  px        
+    31      0.607597   6 C  px               26      0.495585   6 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.035101D+00
+              MO Center= -5.2D-01,  1.5D-01, -2.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.040194   1 C  s                45     -4.006326  10 C  s         
+    17      2.229034   2 C  py               16      1.597512   2 C  px        
+     2     -1.496978   1 C  s                41      1.485619  10 C  s         
+    18     -0.972894   2 C  pz               32     -0.882485   6 C  py        
+     7      0.759564   1 C  px               47      0.744913  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.15989077 y =  -0.23494168 z =   0.08689929
+
+ moments of inertia (a.u.)
+ ------------------
+         216.188008827003         -23.337932613013         -24.169363287285
+         -23.337932613013         252.270051205360          78.765879286042
+         -24.169363287285          78.765879286042         342.008614634316
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.160619     -2.046692     -2.046692      3.932765
+     1   0 1 0      0.065276      3.524957      3.524957     -6.984638
+     1   0 0 1     -0.092586     -1.104482     -1.104482      2.116379
+
+     2   2 0 0    -19.138294    -71.136923    -71.136923    123.135552
+     2   1 1 0      0.310317     -7.207482     -7.207482     14.725282
+     2   1 0 1      0.180642     -7.309020     -7.309020     14.798683
+     2   0 2 0    -19.465267    -60.944130    -60.944130    102.422993
+     2   0 1 1     -0.748729     24.673851     24.673851    -50.096430
+     2   0 0 2    -20.420924    -32.182351    -32.182351     43.943778
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.256096  -1.570298   0.355887   -0.001309  -0.000335  -0.000210
+   2 C       0.322624  -0.307345   0.194628    0.001400   0.000378   0.001480
+   3 H      -2.968329  -2.008434  -1.554679   -0.001316  -0.000584  -0.003118
+   4 H      -3.633583  -0.289711   1.251120   -0.001650   0.002319   0.000698
+   5 H      -2.152178  -3.328504   1.447675    0.001323  -0.001487   0.000824
+   6 C       2.413964  -1.301841   1.196466    0.002262  -0.000669   0.000634
+   7 H       2.370059  -3.082534   2.219431   -0.001501  -0.001105   0.000205
+   8 H       4.225645  -0.351656   0.995912    0.000416   0.002148  -0.001743
+   9 H      -0.239282   1.759050  -3.244089   -0.000662  -0.003787  -0.001995
+  10 C       0.359473   2.149399  -1.286904    0.000023   0.001315  -0.000263
+  11 H      -0.970752   3.519513  -0.453762   -0.001930   0.001549   0.002521
+  12 H       2.261395   2.978149  -1.305690    0.002943   0.000259   0.000968
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   8 energy=       -156.372904
+ string: running bead                     9
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     88.9
+   Time prior to 1st pass:     88.9
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3731181614 -2.75D+02  1.87D-04  9.49D-05    89.0
+ d= 0,ls=0.0,diis     2   -156.3731352314 -1.71D-05  8.11D-05  1.00D-05    89.0
+ d= 0,ls=0.0,diis     3   -156.3731355101 -2.79D-07  4.12D-05  8.48D-06    89.0
+ d= 0,ls=0.0,diis     4   -156.3731365162 -1.01D-06  9.22D-06  3.34D-07    89.1
+ d= 0,ls=0.0,diis     5   -156.3731365607 -4.45D-08  1.58D-06  1.15D-08    89.1
+
+
+         Total DFT energy =     -156.373136560654
+      One electron energy =     -444.266564484568
+           Coulomb energy =      193.394861313950
+    Exchange-Corr. energy =      -24.579989633619
+ Nuclear repulsion energy =      119.078556243584
+
+ Numeric. integr. density =       31.999999391491
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.013027D+01
+              MO Center=  1.7D-01, -1.6D-01,  9.4D-02, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985484   2 C  s                11      0.109921   2 C  s         
+    15     -0.094638   2 C  s                30      0.033049   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011414D+01
+              MO Center= -8.6D-01, -3.7D-01, -1.9D-02, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.862170   1 C  s                40     -0.479506  10 C  s         
+     2      0.099423   1 C  s                 6     -0.086095   1 C  s         
+    41     -0.056666  10 C  s                45      0.052677  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011354D+01
+              MO Center= -1.4D-01,  6.7D-01, -4.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.861587  10 C  s                 1      0.478459   1 C  s         
+    41      0.097194  10 C  s                45     -0.078433  10 C  s         
+     2      0.052610   1 C  s                 6     -0.038854   1 C  s         
+    10      0.028006   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010208D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.4D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985119   6 C  s                26      0.106443   6 C  s         
+    30     -0.080992   6 C  s                15      0.025357   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.021269D-01
+              MO Center=  1.2D-01, -1.4D-01,  5.8D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.332086   2 C  s                45      0.239974  10 C  s         
+     6      0.238038   1 C  s                30      0.200771   6 C  s         
+    11      0.171662   2 C  s                10     -0.161941   2 C  s         
+    26      0.114074   6 C  s                25     -0.103403   6 C  s         
+    40     -0.099708  10 C  s                 1     -0.098806   1 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.892950D-01
+              MO Center= -4.7D-01,  8.8D-02, -2.1D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.471090   1 C  s                45     -0.453207  10 C  s         
+     1     -0.154293   1 C  s                40      0.148306  10 C  s         
+     2      0.145839   1 C  s                41     -0.140010  10 C  s         
+    13     -0.108028   2 C  py               23      0.094746   5 H  s         
+    51     -0.091636  12 H  s                19      0.086334   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.781446D-01
+              MO Center=  4.0D-01, -2.3D-01,  1.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.416906   6 C  s                45     -0.306115  10 C  s         
+     6     -0.279619   1 C  s                26      0.172484   6 C  s         
+    25     -0.163633   6 C  s                12      0.159660   2 C  px        
+    40      0.100000  10 C  s                41     -0.096097  10 C  s         
+    34      0.095047   7 H  s                36      0.094359   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.192300D-01
+              MO Center=  4.6D-01, -3.0D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.466401   2 C  s                30     -0.283226   6 C  s         
+    45     -0.187495  10 C  s                 6     -0.186111   1 C  s         
+    27     -0.177259   6 C  px                3      0.139477   1 C  px        
+    11      0.139012   2 C  s                43     -0.139461  10 C  py        
+    10     -0.134881   2 C  s                34     -0.126295   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.516055D-01
+              MO Center=  4.6D-01, -3.0D-01,  2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.217717   6 C  py                3     -0.171137   1 C  px        
+    13      0.156529   2 C  py               34     -0.148978   7 H  s         
+    36      0.142142   8 H  s                27      0.140900   6 C  px        
+    32      0.140574   6 C  py               35     -0.120249   7 H  s         
+    42      0.119176  10 C  px               12      0.117926   2 C  px        
+
+ Vector   10  Occ=2.000000D+00  E=-4.425436D-01
+              MO Center=  1.6D-01, -1.7D-01,  9.1D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.196940   1 C  py               42     -0.190864  10 C  px        
+    12     -0.187501   2 C  px               27      0.183548   6 C  px        
+    23     -0.152796   5 H  s                51     -0.150228  12 H  s         
+     8      0.141089   1 C  py               46     -0.140614  10 C  px        
+    30      0.127386   6 C  s                16     -0.125301   2 C  px        
+
+ Vector   11  Occ=2.000000D+00  E=-4.296984D-01
+              MO Center= -5.7D-01,  2.1D-01, -3.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.214312  10 C  pz                5      0.208541   1 C  pz        
+    48      0.158176  10 C  pz                9      0.153757   1 C  pz        
+    38     -0.140806   9 H  s                49      0.137261  11 H  s         
+    19     -0.135330   3 H  s                21      0.135470   4 H  s         
+    14      0.133752   2 C  pz               39     -0.129868   9 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.842788D-01
+              MO Center= -7.6D-01,  2.4D-01, -3.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.240613   1 C  pz               44     -0.232651  10 C  pz        
+     9      0.192736   1 C  pz               48     -0.186351  10 C  pz        
+    19     -0.164180   3 H  s                21      0.161789   4 H  s         
+    38      0.161565   9 H  s                49     -0.158195  11 H  s         
+    20     -0.149836   3 H  s                22      0.147493   4 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.693827D-01
+              MO Center= -9.9D-03, -1.9D-01,  7.0D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.231050  10 C  px                4      0.197558   1 C  py        
+    46      0.181061  10 C  px               23     -0.179812   5 H  s         
+    24     -0.169956   5 H  s                51      0.165474  12 H  s         
+     8      0.156662   1 C  py               52      0.156396  12 H  s         
+    28     -0.148342   6 C  py                5     -0.138701   1 C  pz        
+
+ Vector   14  Occ=2.000000D+00  E=-3.644703D-01
+              MO Center= -2.0D-02,  5.3D-02, -7.9D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.230715   2 C  px                3     -0.199765   1 C  px        
+    27     -0.199550   6 C  px               42     -0.194245  10 C  px        
+    46     -0.165426  10 C  px                7     -0.154737   1 C  px        
+    16      0.145001   2 C  px               50      0.116351  11 H  s         
+    51     -0.116822  12 H  s                14      0.111832   2 C  pz        
+
+ Vector   15  Occ=2.000000D+00  E=-3.335732D-01
+              MO Center=  2.7D-01, -2.1D-01,  1.3D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.230817   2 C  py               43     -0.222755  10 C  py        
+     3     -0.203547   1 C  px               47     -0.174354  10 C  py        
+    17      0.160181   2 C  py                7     -0.156574   1 C  px        
+    12      0.156372   2 C  px                4     -0.152236   1 C  py        
+    35      0.151597   7 H  s                37     -0.150111   8 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.417572D-01
+              MO Center=  5.9D-01, -3.6D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.322467   6 C  pz               29      0.297593   6 C  pz        
+    18      0.265589   2 C  pz               14      0.262790   2 C  pz        
+    32      0.189337   6 C  py               28      0.175075   6 C  py        
+    13      0.155364   2 C  py               17      0.155902   2 C  py        
+    39      0.125569   9 H  s                20      0.124757   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.559256D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.544167   6 C  pz               18      0.522931   2 C  pz        
+    32     -0.320760   6 C  py               14      0.318398   2 C  pz        
+    17      0.311086   2 C  py               29     -0.291930   6 C  pz        
+    20      0.268225   3 H  s                39      0.264792   9 H  s         
+    22     -0.254660   4 H  s                50     -0.251355  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.186219D-01
+              MO Center= -1.9D-01,  1.6D-02, -1.0D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.228679   1 C  s                45      1.223412  10 C  s         
+    52     -0.690404  12 H  s                24     -0.683579   5 H  s         
+    30      0.663095   6 C  s                22     -0.622434   4 H  s         
+    20     -0.617868   3 H  s                50     -0.618888  11 H  s         
+    39     -0.615212   9 H  s                37     -0.531792   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.568863D-01
+              MO Center= -2.2D-01,  9.7D-02, -1.5D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.793070  10 C  px               52      0.794546  12 H  s         
+    24      0.750254   5 H  s                39     -0.664068   9 H  s         
+    50     -0.666259  11 H  s                22     -0.653695   4 H  s         
+    20     -0.637257   3 H  s                 8      0.517929   1 C  py        
+    37      0.498061   8 H  s                 7     -0.442284   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.654155D-01
+              MO Center=  5.9D-01, -4.5D-01,  3.5D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.982110   7 H  s                37     -0.934131   8 H  s         
+    32      0.653070   6 C  py               24      0.565632   5 H  s         
+     8      0.520401   1 C  py                6      0.505484   1 C  s         
+    45     -0.497423  10 C  s                52     -0.494370  12 H  s         
+    31      0.424582   6 C  px               46      0.414021  10 C  px        
+
+ Vector   21  Occ=0.000000D+00  E= 1.822249D-01
+              MO Center= -6.2D-01,  1.7D-01, -3.0D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.659383   1 C  s                45     -1.623109  10 C  s         
+    24     -0.813402   5 H  s                52      0.776471  12 H  s         
+    39      0.770371   9 H  s                20     -0.764679   3 H  s         
+    22     -0.762176   4 H  s                50      0.754703  11 H  s         
+     7     -0.301912   1 C  px               47     -0.298317  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.940887D-01
+              MO Center=  9.8D-01, -5.6D-01,  3.8D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.748460   6 C  s                35     -1.035914   7 H  s         
+    37     -1.028538   8 H  s                45     -0.807114  10 C  s         
+     6     -0.745851   1 C  s                52      0.701423  12 H  s         
+    24      0.693426   5 H  s                39      0.408993   9 H  s         
+    18     -0.327045   2 C  pz               16     -0.324439   2 C  px        
+
+ Vector   23  Occ=0.000000D+00  E= 1.962689D-01
+              MO Center= -7.0D-01,  2.4D-01, -2.5D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      0.925083   4 H  s                50      0.904588  11 H  s         
+    20     -0.882757   3 H  s                39     -0.844340   9 H  s         
+     9     -0.839037   1 C  pz               48     -0.790892  10 C  pz        
+    30      0.559385   6 C  s                47     -0.468389  10 C  py        
+     8     -0.430492   1 C  py               18      0.397955   2 C  pz        
+
+ Vector   24  Occ=0.000000D+00  E= 2.034235D-01
+              MO Center= -9.2D-01,  3.6D-01, -4.8D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.000409  11 H  s                39     -0.994894   9 H  s         
+    20      0.989115   3 H  s                22     -0.973409   4 H  s         
+    48     -0.799026  10 C  pz                9      0.789915   1 C  pz        
+    47     -0.487952  10 C  py                8      0.466609   1 C  py        
+     5      0.206144   1 C  pz               44     -0.206268  10 C  pz        
+
+ Vector   25  Occ=0.000000D+00  E= 2.348925D-01
+              MO Center=  2.4D-01, -1.8D-01,  1.2D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.055530  12 H  s                24      1.046182   5 H  s         
+    46      0.869490  10 C  px               37      0.747717   8 H  s         
+    35     -0.742438   7 H  s                 8      0.590338   1 C  py        
+     7     -0.531614   1 C  px               22     -0.505830   4 H  s         
+    32     -0.484393   6 C  py               50      0.486785  11 H  s         
+
+ Vector   26  Occ=0.000000D+00  E= 2.474091D-01
+              MO Center= -2.4D-01,  1.5D-02, -1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.812501   2 C  s                 6     -1.083494   1 C  s         
+    45     -1.074165  10 C  s                47      0.932081  10 C  py        
+     7     -0.904370   1 C  px               30     -0.695582   6 C  s         
+     8     -0.591762   1 C  py               16     -0.592440   2 C  px        
+    48     -0.497462  10 C  pz               18     -0.304035   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.431968D-01
+              MO Center=  2.7D-01, -2.0D-01,  1.3D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.788024   2 C  py                7      1.279826   1 C  px        
+    16      1.254506   2 C  px               32     -1.150218   6 C  py        
+    37      1.115356   8 H  s                45     -1.116033  10 C  s         
+     6      1.102796   1 C  s                35     -1.105424   7 H  s         
+    47      1.095206  10 C  py               18     -0.791704   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.349015D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.848049   6 C  s                16     -2.519535   2 C  px        
+    31     -2.364321   6 C  px               15     -2.332133   2 C  s         
+    18     -1.246086   2 C  pz               17      1.191265   2 C  py        
+    33     -1.158017   6 C  pz               32      1.123052   6 C  py        
+     8     -0.824423   1 C  py               46      0.801768  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.496992D-01
+              MO Center= -3.8D-01,  8.8D-02, -1.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.631146  10 C  px                8      0.583848   1 C  py        
+    42      0.472492  10 C  px                4     -0.455576   1 C  py        
+     9     -0.362644   1 C  pz               23      0.362430   5 H  s         
+    51      0.357458  12 H  s                27     -0.295333   6 C  px        
+     5      0.271620   1 C  pz               47     -0.269405  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.938403D-01
+              MO Center= -1.1D-01, -1.8D-01,  2.8D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.941957   1 C  px               32     -0.611169   6 C  py        
+    47      0.606360  10 C  py                3     -0.593596   1 C  px        
+    48     -0.444335  10 C  pz               31     -0.429902   6 C  px        
+    46     -0.406262  10 C  px               43     -0.403034  10 C  py        
+    17      0.367121   2 C  py               16      0.361549   2 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.027851D-01
+              MO Center=  3.5D-01, -2.6D-01,  1.6D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.559067   6 C  pz                9      0.518417   1 C  pz        
+    33      0.491675   6 C  pz               14     -0.465169   2 C  pz        
+    48      0.431076  10 C  pz               47      0.403734  10 C  py        
+    13     -0.289144   2 C  py               28     -0.286650   6 C  py        
+    32      0.275588   6 C  py                5     -0.269896   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.090124D-01
+              MO Center= -4.8D-02,  9.8D-02, -9.2D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.875181   2 C  px               47     -0.848384  10 C  py        
+    15     -0.725243   2 C  s                 7      0.718573   1 C  px        
+     8      0.590990   1 C  py               43      0.552732  10 C  py        
+    48      0.548580  10 C  pz                3     -0.529792   1 C  px        
+    30     -0.509118   6 C  s                18      0.470146   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.693372D-01
+              MO Center= -3.6D-01,  8.1D-02, -1.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.888646  10 C  pz                9      0.875334   1 C  pz        
+     8      0.536330   1 C  py               47     -0.530235  10 C  py        
+    44      0.523378  10 C  pz                5     -0.514032   1 C  pz        
+    19      0.324389   3 H  s                21     -0.321614   4 H  s         
+    38     -0.320304   9 H  s                 4     -0.312196   1 C  py        
+
+ Vector   34  Occ=0.000000D+00  E= 8.132460D-01
+              MO Center=  7.2D-01, -4.0D-01,  3.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.829619   6 C  pz               29     -0.719274   6 C  pz        
+    32      0.497371   6 C  py               18     -0.480087   2 C  pz        
+    28     -0.432171   6 C  py               14      0.416230   2 C  pz        
+    17     -0.322735   2 C  py               13      0.257481   2 C  py        
+    38     -0.250456   9 H  s                49      0.248990  11 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.409951D-01
+              MO Center= -7.2D-03, -8.0D-02,  3.1D-04, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.012367   2 C  py               47      0.777809  10 C  py        
+    16      0.705887   2 C  px                7      0.683264   1 C  px        
+    13     -0.622602   2 C  py                8      0.512227   1 C  py        
+    48     -0.454098  10 C  pz               18     -0.435253   2 C  pz        
+    23      0.395719   5 H  s                51     -0.395207  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.473630D-01
+              MO Center=  1.3D+00, -6.9D-01,  6.4D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.665797   8 H  s                31      0.629853   6 C  px        
+    34     -0.614198   7 H  s                30      0.550824   6 C  s         
+    27     -0.476833   6 C  px               12     -0.433896   2 C  px        
+     7      0.426602   1 C  px               46      0.337885  10 C  px        
+    33      0.312758   6 C  pz               32     -0.278640   6 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.995823D-01
+              MO Center= -1.0D-01, -4.1D-02, -3.2D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.734388   2 C  px               30     -1.431269   6 C  s         
+    46     -1.127245  10 C  px               18      1.009708   2 C  pz        
+    17     -0.792330   2 C  py               45      0.787456  10 C  s         
+     6      0.776136   1 C  s                 8      0.768045   1 C  py        
+     9     -0.710820   1 C  pz               24      0.593613   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.291756D-01
+              MO Center= -1.5D-01, -2.3D-02, -7.3D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.207241  10 C  pz                9      1.184433   1 C  pz        
+    18     -1.153226   2 C  pz                8      0.820552   1 C  py        
+    17     -0.784440   2 C  py               47      0.751148  10 C  py        
+    22     -0.579438   4 H  s                50     -0.581169  11 H  s         
+    14      0.538398   2 C  pz               20      0.520653   3 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.686453D-01
+              MO Center= -5.9D-01,  1.9D-01, -3.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.984866   2 C  px               30     -0.788358   6 C  s         
+    46     -0.530552  10 C  px               18      0.507357   2 C  pz        
+    19      0.491580   3 H  s                38      0.491220   9 H  s         
+    21      0.486231   4 H  s                49      0.487091  11 H  s         
+    17     -0.455487   2 C  py                8      0.449737   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.923011D-01
+              MO Center=  8.5D-02, -1.1D-01,  3.0D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.325757  10 C  px               17     -1.057205   2 C  py        
+     8      0.925060   1 C  py               52     -0.776362  12 H  s         
+    24      0.769128   5 H  s                16     -0.736368   2 C  px        
+     9     -0.714614   1 C  pz                6     -0.694843   1 C  s         
+     7     -0.697037   1 C  px               45      0.692170  10 C  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042674D+00
+              MO Center= -7.5D-01,  2.2D-01, -3.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.690570   2 C  pz               20      0.686445   3 H  s         
+    50     -0.635056  11 H  s                22     -0.623823   4 H  s         
+    39      0.611041   9 H  s                19     -0.587513   3 H  s         
+    21      0.562893   4 H  s                49      0.558967  11 H  s         
+    38     -0.552007   9 H  s                14     -0.386451   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.052226D+00
+              MO Center=  9.6D-01, -5.4D-01,  5.0D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.466510   6 C  py               35      1.318804   7 H  s         
+    37     -1.314992   8 H  s                31      0.991741   6 C  px        
+    46     -0.749385  10 C  px               28     -0.729393   6 C  py        
+    33     -0.628497   6 C  pz                8     -0.538362   1 C  py        
+    27     -0.497241   6 C  px               24     -0.482532   5 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.076323D+00
+              MO Center= -9.9D-01,  4.1D-01, -5.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -0.983645   9 H  s                20      0.960112   3 H  s         
+    50      0.957098  11 H  s                22     -0.937096   4 H  s         
+    38      0.606325   9 H  s                 9      0.587519   1 C  pz        
+    49     -0.588061  11 H  s                19     -0.578836   3 H  s         
+    48     -0.580043  10 C  pz               21      0.570960   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.086095D+00
+              MO Center= -8.5D-02, -8.3D-02, -8.2D-03, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.783354   5 H  s                51     -0.761871  12 H  s         
+    24     -0.600276   5 H  s                52      0.575638  12 H  s         
+    17     -0.540690   2 C  py               32     -0.539311   6 C  py        
+    46      0.433651  10 C  px               16     -0.401235   2 C  px        
+    31     -0.389671   6 C  px                7     -0.379561   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.109096D+00
+              MO Center=  3.0D-01, -2.0D-01,  1.4D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.945383   5 H  s                52      0.945628  12 H  s         
+    51     -0.772333  12 H  s                23     -0.755285   5 H  s         
+    31      0.640959   6 C  px               37     -0.629846   8 H  s         
+    35     -0.610311   7 H  s                30      0.409987   6 C  s         
+    27     -0.402839   6 C  px                6     -0.329730   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.141910D+00
+              MO Center= -6.8D-01,  2.7D-01, -3.6D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.829366  12 H  s                 8      0.804918   1 C  py        
+    24      0.802658   5 H  s                47      0.748729  10 C  py        
+    46      0.633124  10 C  px                6     -0.551843   1 C  s         
+    45      0.542652  10 C  s                38      0.487916   9 H  s         
+    49      0.487457  11 H  s                19     -0.478627   3 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.164450D+00
+              MO Center=  2.6D-01, -2.3D-01,  1.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.728697   2 C  px               30     -1.651118   6 C  s         
+    31      1.405968   6 C  px               18      1.362915   2 C  pz        
+    17     -1.315315   2 C  py               35     -0.742286   7 H  s         
+    37     -0.732884   8 H  s                15      0.726848   2 C  s         
+    33      0.684698   6 C  pz               45      0.682217  10 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.422845D+00
+              MO Center=  4.8D-01, -3.1D-01,  2.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.283127   6 C  s                26     -1.249233   6 C  s         
+    11     -0.932129   2 C  s                15      0.890988   2 C  s         
+    16     -0.781444   2 C  px               37     -0.608777   8 H  s         
+    35     -0.603729   7 H  s                 2     -0.540383   1 C  s         
+    41     -0.540734  10 C  s                45      0.516612  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.516978D+00
+              MO Center=  6.5D-01, -4.1D-01,  3.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.077660   2 C  py               32     -2.191376   6 C  py        
+    16      2.158951   2 C  px               31     -1.490863   6 C  px        
+    45     -1.381385  10 C  s                18     -1.358863   2 C  pz        
+     6      1.336410   1 C  s                33      0.978182   6 C  pz        
+     7      0.856247   1 C  px               35     -0.750247   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742502D+00
+              MO Center=  4.3D-01, -2.8D-01,  2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.722864   6 C  s                 6     -1.927129   1 C  s         
+    45     -1.874534  10 C  s                15     -1.782278   2 C  s         
+    16     -1.670171   2 C  px               26     -1.312573   6 C  s         
+    31     -0.950378   6 C  px               41      0.948323  10 C  s         
+     2      0.941175   1 C  s                18     -0.785342   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.913210D+00
+              MO Center=  3.6D-02, -9.9D-02,  2.0D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.943047   2 C  s                45     -2.681653  10 C  s         
+     6     -2.654445   1 C  s                30     -2.196605   6 C  s         
+    11     -1.624785   2 C  s                41      0.958888  10 C  s         
+     2      0.951566   1 C  s                 7     -0.612673   1 C  px        
+    31      0.591682   6 C  px               24      0.493410   5 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.033064D+00
+              MO Center= -5.1D-01,  1.5D-01, -2.5D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.040106   1 C  s                45     -4.026452  10 C  s         
+    17      2.240152   2 C  py               16      1.585117   2 C  px        
+     2     -1.492603   1 C  s                41      1.488241  10 C  s         
+    18     -0.985170   2 C  pz               32     -0.875330   6 C  py        
+     7      0.756168   1 C  px               47      0.736537  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.15923127 y =  -0.23578654 z =   0.08309197
+
+ moments of inertia (a.u.)
+ ------------------
+         217.190141082679         -23.528405601272         -24.416326479441
+         -23.528405601272         251.968418373931          79.309355571797
+         -24.416326479441          79.309355571797         341.517567058730
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.161094     -2.036158     -2.036158      3.911221
+     1   0 1 0      0.071053      3.533579      3.533579     -6.996104
+     1   0 0 1     -0.087006     -1.057860     -1.057860      2.028713
+
+     2   2 0 0    -19.134412    -70.861701    -70.861701    122.588991
+     2   1 1 0      0.312140     -7.266385     -7.266385     14.844910
+     2   1 0 1      0.199214     -7.386017     -7.386017     14.971248
+     2   0 2 0    -19.451735    -61.084615    -61.084615    102.717495
+     2   0 1 1     -0.778470     24.843853     24.843853    -50.466175
+     2   0 0 2    -20.388436    -32.358102    -32.358102     44.327767
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.250408  -1.575916   0.354133   -0.001104  -0.000365  -0.000012
+   2 C       0.323470  -0.311343   0.178314    0.000931   0.000177   0.000803
+   3 H      -2.978706  -2.000184  -1.548834   -0.000683  -0.000268  -0.001874
+   4 H      -3.618170  -0.305849   1.271912   -0.000927   0.001403   0.000479
+   5 H      -2.142362  -3.339589   1.433004    0.000815  -0.000916   0.000518
+   6 C       2.406998  -1.299888   1.202227    0.001461  -0.000574   0.000593
+   7 H       2.359484  -3.074294   2.234814   -0.000814  -0.000799   0.000202
+   8 H       4.224526  -0.359229   1.025494    0.000320   0.001271  -0.000968
+   9 H      -0.266696   1.802843  -3.248879   -0.000395  -0.001965  -0.001201
+  10 C       0.357342   2.151046  -1.295611   -0.000286   0.000937  -0.000666
+  11 H      -0.950674   3.524682  -0.440882   -0.001165   0.000967   0.001536
+  12 H       2.259410   2.972118  -1.332294    0.001847   0.000134   0.000591
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   9 energy=       -156.373137
+ string: sum0,sum0_old=   1.5522637658700457E-003   2.1272931869678905E-003                    1 T   1.0000000000000000                         5
+ string: gmax,grms,xrms,xmax=   1.6002256236732723E-002   2.0764979639006295E-003   9.9445908630617936E-003  0.17771189424680828     
+@zts     5   0.009945   0.177712   -156.3659875   -156.3723281   -156.3732425   -156.3659875   -156.3714035     89.3
+ string: Path Energy #                    5
+ string:                     1  -156.36598746779262     
+ string:                     2  -156.36904223668134     
+ string:                     3  -156.37099592992945     
+ string:                     4  -156.37173074021385     
+ string:                     5  -156.37204782234352     
+ string:                     6  -156.37232812182060     
+ string:                     7  -156.37261975225459     
+ string:                     8  -156.37290424782864     
+ string:                     9  -156.37313656065396     
+ string:                    10  -156.37324254913509     
+ string: iteration #                    6
+ string: Fixed Point step
+ string: <g|s>=   2.4791822985159627E-004
+ string: <s|s>=   2.2801782795923223E-003
+ string: running bead                     2
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     89.4
+   Time prior to 1st pass:     89.4
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3691152406 -2.76D+02  7.55D-05  1.34D-05    89.4
+ d= 0,ls=0.0,diis     2   -156.3691170596 -1.82D-06  4.50D-05  3.79D-06    89.5
+ d= 0,ls=0.0,diis     3   -156.3691172847 -2.25D-07  2.42D-05  2.01D-06    89.5
+ d= 0,ls=0.0,diis     4   -156.3691175265 -2.42D-07  5.79D-06  2.24D-07    89.6
+
+
+         Total DFT energy =     -156.369117526541
+      One electron energy =     -445.699269922593
+           Coulomb energy =      194.124697620517
+    Exchange-Corr. energy =      -24.601680190633
+ Nuclear repulsion energy =      119.807134966168
+
+ Numeric. integr. density =       31.999990421732
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012712D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.4D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985379   2 C  s                11      0.110213   2 C  s         
+    15     -0.096125   2 C  s                30      0.033563   6 C  s         
+     1     -0.026757   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011380D+01
+              MO Center= -1.2D+00, -8.0D-01,  1.8D-01, r^2= 9.4D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.981088   1 C  s                 2      0.112241   1 C  s         
+    40     -0.099121  10 C  s                 6     -0.095226   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011112D+01
+              MO Center=  1.8D-01,  1.1D+00, -6.4D-01, r^2= 9.4D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.981041  10 C  s                41      0.111873  10 C  s         
+     1      0.097803   1 C  s                45     -0.093356  10 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009896D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.1D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985166   6 C  s                26      0.106585   6 C  s         
+    30     -0.081599   6 C  s                15      0.025630   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.065748D-01
+              MO Center=  1.3D-01, -1.1D-01,  5.0D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.332621   2 C  s                45      0.247314  10 C  s         
+     6      0.229478   1 C  s                30      0.195207   6 C  s         
+    11      0.171053   2 C  s                10     -0.162441   2 C  s         
+    26      0.112056   6 C  s                40     -0.103417  10 C  s         
+    41      0.102308  10 C  s                25     -0.101434   6 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.909964D-01
+              MO Center= -5.7D-01, -9.0D-02, -1.1D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.508996   1 C  s                45     -0.409295  10 C  s         
+     1     -0.166237   1 C  s                 2      0.157058   1 C  s         
+    40      0.133425  10 C  s                41     -0.125250  10 C  s         
+    23      0.101027   5 H  s                12     -0.100341   2 C  px        
+    13     -0.100476   2 C  py               19      0.093828   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.784554D-01
+              MO Center=  5.0D-01, -1.2D-01,  1.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.414972   6 C  s                45     -0.352599  10 C  s         
+     6     -0.213984   1 C  s                26      0.172767   6 C  s         
+    25     -0.164277   6 C  s                12      0.152088   2 C  px        
+    40      0.114900  10 C  s                41     -0.109988  10 C  s         
+    13     -0.097310   2 C  py               34      0.097647   7 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.179174D-01
+              MO Center=  4.4D-01, -2.7D-01,  2.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.470610   2 C  s                30     -0.279160   6 C  s         
+    45     -0.198613  10 C  s                 6     -0.186696   1 C  s         
+    27     -0.179720   6 C  px                3      0.146372   1 C  px        
+    43     -0.143099  10 C  py               11      0.137690   2 C  s         
+    10     -0.134286   2 C  s                36     -0.125732   8 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.513689D-01
+              MO Center=  4.4D-01, -3.0D-01,  2.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.223416   6 C  py                3     -0.164644   1 C  px        
+    34     -0.157015   7 H  s                32      0.140942   6 C  py        
+    13      0.137749   2 C  py               36      0.135538   8 H  s         
+    12      0.132540   2 C  px               35     -0.126301   7 H  s         
+    43     -0.126174  10 C  py               27      0.121618   6 C  px        
+
+ Vector   10  Occ=2.000000D+00  E=-4.441255D-01
+              MO Center=  2.0D-01, -1.6D-01,  1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      0.189753   6 C  px                4      0.185818   1 C  py        
+    12     -0.179186   2 C  px               42     -0.179975  10 C  px        
+    23     -0.149825   5 H  s                51     -0.149992  12 H  s         
+    30      0.138244   6 C  s                43     -0.136826  10 C  py        
+     8      0.132073   1 C  py               46     -0.132233  10 C  px        
+
+ Vector   11  Occ=2.000000D+00  E=-4.363887D-01
+              MO Center= -4.1D-01,  3.0D-01, -3.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.235573  10 C  pz               38     -0.170411   9 H  s         
+    48      0.169303  10 C  pz                5      0.156538   1 C  pz        
+    39     -0.150995   9 H  s                 4      0.146479   1 C  py        
+    21      0.129541   4 H  s                49      0.127826  11 H  s         
+    43      0.123762  10 C  py               22      0.117644   4 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.882151D-01
+              MO Center= -8.5D-01, -2.1D-02, -3.1D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.279133   1 C  pz                9      0.222842   1 C  pz        
+    19     -0.193466   3 H  s                44     -0.187768  10 C  pz        
+    20     -0.178608   3 H  s                21      0.151526   4 H  s         
+    48     -0.150320  10 C  pz               38      0.147622   9 H  s         
+    43     -0.147747  10 C  py               49     -0.140090  11 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.701800D-01
+              MO Center= -3.1D-01, -5.5D-01,  2.8D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.209577   1 C  py               23     -0.196181   5 H  s         
+    27     -0.194722   6 C  px               24     -0.183672   5 H  s         
+     8      0.170507   1 C  py                3     -0.166884   1 C  px        
+    42      0.145485  10 C  px                5     -0.142637   1 C  pz        
+    36     -0.143139   8 H  s                37     -0.142554   8 H  s         
+
+ Vector   14  Occ=2.000000D+00  E=-3.593460D-01
+              MO Center=  2.1D-01,  5.4D-01, -2.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.271143  10 C  px               12     -0.231201   2 C  px        
+    46      0.225993  10 C  px               51      0.183018  12 H  s         
+    52      0.182218  12 H  s                 3      0.177345   1 C  px        
+    27      0.157330   6 C  px               50     -0.144839  11 H  s         
+    16     -0.143122   2 C  px                7      0.136646   1 C  px        
+
+ Vector   15  Occ=2.000000D+00  E=-3.329723D-01
+              MO Center=  3.0D-01, -2.0D-01,  1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.253971   2 C  py               43     -0.216186  10 C  py        
+    17      0.176491   2 C  py                3     -0.173818   1 C  px        
+    44      0.171595  10 C  pz               35      0.165228   7 H  s         
+    47     -0.165976  10 C  py                4     -0.158847   1 C  py        
+    28     -0.152996   6 C  py               34      0.149112   7 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.407217D-01
+              MO Center=  6.0D-01, -3.8D-01,  2.9D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.329194   6 C  pz               29      0.303004   6 C  pz        
+    18      0.283027   2 C  pz               14      0.273649   2 C  pz        
+    32      0.184791   6 C  py               28      0.174106   6 C  py        
+    13      0.135659   2 C  py               17      0.135062   2 C  py        
+    39      0.132536   9 H  s                20      0.127621   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.748615D-02
+              MO Center=  5.2D-01, -3.7D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.551133   6 C  pz               18      0.538046   2 C  pz        
+    20      0.340184   3 H  s                14      0.327338   2 C  pz        
+    32     -0.320118   6 C  py               17      0.296839   2 C  py        
+    29     -0.289889   6 C  pz               39      0.290639   9 H  s         
+    22     -0.210782   4 H  s                50     -0.199175  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.180088D-01
+              MO Center= -2.4D-01,  7.4D-02, -1.6D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.236547   1 C  s                45      1.223368  10 C  s         
+    22     -0.666305   4 H  s                39     -0.658039   9 H  s         
+    50     -0.644473  11 H  s                52     -0.642232  12 H  s         
+    30      0.637275   6 C  s                20     -0.629985   3 H  s         
+    24     -0.632683   5 H  s                37     -0.532517   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.551515D-01
+              MO Center= -2.0D-02,  2.0D-01, -1.3D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.861740  12 H  s                46     -0.798560  10 C  px        
+    24      0.784664   5 H  s                50     -0.682492  11 H  s         
+    39     -0.659379   9 H  s                22     -0.579805   4 H  s         
+    37      0.568879   8 H  s                 8      0.478509   1 C  py        
+    20     -0.461116   3 H  s                30     -0.445503   6 C  s         
+
+ Vector   20  Occ=0.000000D+00  E= 1.682682D-01
+              MO Center=  5.2D-01, -5.6D-01,  4.5D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.034639   7 H  s                37     -0.902541   8 H  s         
+    24      0.702907   5 H  s                32      0.680225   6 C  py        
+     8      0.609884   1 C  py               52     -0.467019  12 H  s         
+    22     -0.413522   4 H  s                50      0.401331  11 H  s         
+     6      0.391044   1 C  s                46      0.383787  10 C  px        
+
+ Vector   21  Occ=0.000000D+00  E= 1.831385D-01
+              MO Center= -7.2D-01,  8.4D-02, -2.9D-01, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.781500   1 C  s                45     -1.528532  10 C  s         
+    20     -0.853142   3 H  s                22     -0.851717   4 H  s         
+    39      0.774684   9 H  s                24     -0.752695   5 H  s         
+    50      0.705608  11 H  s                52      0.700538  12 H  s         
+     7     -0.311349   1 C  px               37      0.236887   8 H  s         
+
+ Vector   22  Occ=0.000000D+00  E= 1.899510D-01
+              MO Center=  7.2D-02, -7.5D-02, -2.2D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.095648   6 C  s                39      0.894897   9 H  s         
+    37     -0.724605   8 H  s                20      0.678133   3 H  s         
+    50     -0.669102  11 H  s                22     -0.662854   4 H  s         
+    35     -0.649328   7 H  s                45     -0.608505  10 C  s         
+    48      0.595454  10 C  pz                8      0.526034   1 C  py        
+
+ Vector   23  Occ=0.000000D+00  E= 1.995368D-01
+              MO Center=  2.3D-01, -2.1D-01,  2.9D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.447517   6 C  s                35     -0.887100   7 H  s         
+    45     -0.800693  10 C  s                37     -0.782859   8 H  s         
+    22      0.717267   4 H  s                 9     -0.674449   1 C  pz        
+    20     -0.646262   3 H  s                52      0.639774  12 H  s         
+    50      0.622769  11 H  s                 6     -0.526294   1 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.077355D-01
+              MO Center= -8.2D-01,  2.9D-01, -5.5D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.070531   3 H  s                39     -1.032317   9 H  s         
+    50      0.996566  11 H  s                 9      0.840712   1 C  pz        
+    22     -0.835124   4 H  s                48     -0.807318  10 C  pz        
+    47     -0.525489  10 C  py                8      0.323063   1 C  py        
+    45     -0.264643  10 C  s                52      0.262514  12 H  s         
+
+ Vector   25  Occ=0.000000D+00  E= 2.349962D-01
+              MO Center=  2.0D-01, -1.8D-01,  2.3D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.068667   5 H  s                52     -1.007830  12 H  s         
+    35     -0.815475   7 H  s                46      0.814646  10 C  px        
+     8      0.686263   1 C  py               37      0.682304   8 H  s         
+    22     -0.613480   4 H  s                45      0.592832  10 C  s         
+    50      0.569508  11 H  s                32     -0.473052   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.545514D-01
+              MO Center= -2.5D-01, -3.9D-02, -9.9D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.852212   2 C  s                 6     -1.112864   1 C  s         
+    45     -1.067482  10 C  s                 7     -0.999919   1 C  px        
+    47      0.972842  10 C  py               30     -0.728667   6 C  s         
+    16     -0.609799   2 C  px                8     -0.527875   1 C  py        
+    46      0.370605  10 C  px               48     -0.367365  10 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.446366D-01
+              MO Center=  3.0D-01, -1.4D-01,  1.0D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.781007   2 C  py               16      1.343815   2 C  px        
+     7      1.268442   1 C  px               32     -1.212086   6 C  py        
+    45     -1.207292  10 C  s                37      1.152489   8 H  s         
+    47      1.134373  10 C  py                6      1.119888   1 C  s         
+    35     -1.097088   7 H  s                18     -0.767173   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.329839D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.917211   6 C  s                16     -2.587312   2 C  px        
+    31     -2.430494   6 C  px               15     -2.329000   2 C  s         
+    17      1.273460   2 C  py               32      1.171627   6 C  py        
+    18     -1.144843   2 C  pz               33     -0.980204   6 C  pz        
+     8     -0.851150   1 C  py               46      0.812289  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.501587D-01
+              MO Center= -4.0D-01,  1.0D-01, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.589524  10 C  px                8      0.572778   1 C  py        
+    42      0.463138  10 C  px                4     -0.453064   1 C  py        
+     9     -0.370937   1 C  pz               23      0.364198   5 H  s         
+    51      0.355244  12 H  s                47     -0.346859  10 C  py        
+    15     -0.305867   2 C  s                27     -0.301177   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.897736D-01
+              MO Center= -3.7D-01, -5.7D-01,  1.7D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.073134   1 C  px                3     -0.704578   1 C  px        
+    16      0.641883   2 C  px               32     -0.561912   6 C  py        
+    46     -0.443571  10 C  px               31     -0.408910   6 C  px        
+     6      0.362475   1 C  s                48     -0.350558  10 C  pz        
+    27      0.323235   6 C  px               15     -0.295584   2 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.053617D-01
+              MO Center=  4.0D-01, -2.4D-02,  2.1D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.850181  10 C  py               29     -0.602398   6 C  pz        
+     9      0.570749   1 C  pz               33      0.550250   6 C  pz        
+    43     -0.464386  10 C  py               17      0.400776   2 C  py        
+    14     -0.376577   2 C  pz               16     -0.342612   2 C  px        
+    49     -0.283286  11 H  s                 5     -0.272827   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.173011D-01
+              MO Center=  1.7D-01,  1.9D-01, -2.0D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.689800   2 C  px               47     -0.674267  10 C  py        
+    48      0.655098  10 C  pz                8      0.612730   1 C  py        
+    15     -0.573847   2 C  s                43      0.489020  10 C  py        
+     7      0.485100   1 C  px               44     -0.480529  10 C  pz        
+    30     -0.421592   6 C  s                18      0.407992   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.680075D-01
+              MO Center= -2.9D-01,  1.5D-01, -9.6D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.926598  10 C  pz                9     -0.740196   1 C  pz        
+    47      0.613225  10 C  py               44     -0.584504  10 C  pz        
+     8     -0.580195   1 C  py                5      0.456998   1 C  pz        
+    19     -0.341879   3 H  s                38      0.341479   9 H  s         
+     4      0.318514   1 C  py               21      0.309729   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.155723D-01
+              MO Center=  5.9D-01, -2.3D-01,  3.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.682646   6 C  pz               29     -0.603790   6 C  pz        
+    17     -0.573410   2 C  py               16      0.536820   2 C  px        
+    32      0.538970   6 C  py               30     -0.511784   6 C  s         
+    28     -0.479800   6 C  py               48     -0.464922  10 C  pz        
+     9     -0.327352   1 C  pz               14      0.321751   2 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.418913D-01
+              MO Center=  3.8D-01, -6.1D-02,  1.5D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.811636   2 C  px               17      0.769569   2 C  py        
+    13     -0.649613   2 C  py               47      0.631937  10 C  py        
+    30     -0.532489   6 C  s                 8      0.505795   1 C  py        
+    34      0.470771   7 H  s                48     -0.448483  10 C  pz        
+     9     -0.395923   1 C  pz               51     -0.378908  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.521360D-01
+              MO Center=  9.2D-01, -4.7D-01,  4.7D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.645679   8 H  s                 7      0.638633   1 C  px        
+    12     -0.587508   2 C  px               31      0.500671   6 C  px        
+    16      0.462573   2 C  px               17      0.452001   2 C  py        
+    30      0.452522   6 C  s                34     -0.438776   7 H  s         
+    27     -0.413287   6 C  px               46      0.342553  10 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.808907D-01
+              MO Center= -9.5D-02, -3.3D-01,  2.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.540286   2 C  pz                9     -1.007674   1 C  pz        
+    16      0.986598   2 C  px               30     -0.930230   6 C  s         
+    45      0.730423  10 C  s                46     -0.688187  10 C  px        
+    14     -0.633191   2 C  pz                6      0.566530   1 C  s         
+    17     -0.525929   2 C  py                7     -0.480891   1 C  px        
+
+ Vector   38  Occ=0.000000D+00  E= 9.331087D-01
+              MO Center= -1.8D-01, -1.9D-02, -8.5D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.192068   1 C  py               16      1.179609   2 C  px        
+    17     -1.089177   2 C  py               48      0.998373  10 C  pz        
+    30     -0.884666   6 C  s                46     -0.829931  10 C  px        
+     9      0.718803   1 C  pz               47      0.721859  10 C  py        
+    22     -0.708126   4 H  s                50     -0.708618  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.755697D-01
+              MO Center= -6.5D-01,  1.6D-02, -3.0D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.909723   2 C  px               30     -0.816739   6 C  s         
+    18      0.700021   2 C  pz                9     -0.557009   1 C  pz        
+    20     -0.557744   3 H  s                 8      0.537336   1 C  py        
+    19      0.530736   3 H  s                17     -0.508041   2 C  py        
+    38      0.481430   9 H  s                21      0.471989   4 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.929363D-01
+              MO Center=  2.0D-01,  9.3D-02, -7.9D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.425734  10 C  px               17     -1.013297   2 C  py        
+    16     -0.930496   2 C  px               52     -0.896007  12 H  s         
+     6     -0.780504   1 C  s                 9     -0.766687   1 C  pz        
+     8      0.760239   1 C  py               24      0.698142   5 H  s         
+    37     -0.694117   8 H  s                42     -0.683632  10 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.042086D+00
+              MO Center= -5.9D-01, -4.1D-02, -2.7D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.827529   3 H  s                18      0.697879   2 C  pz        
+    19     -0.633006   3 H  s                37     -0.540951   8 H  s         
+    50     -0.529800  11 H  s                39      0.522540   9 H  s         
+    21      0.510426   4 H  s                31      0.493081   6 C  px        
+    49      0.485074  11 H  s                22     -0.470616   4 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.055830D+00
+              MO Center=  6.3D-01, -4.6D-01,  4.5D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.377715   6 C  py               35      1.223467   7 H  s         
+    37     -1.217334   8 H  s                31      0.875071   6 C  px        
+    46     -0.790947  10 C  px               22      0.769406   4 H  s         
+    28     -0.681222   6 C  py                8     -0.597142   1 C  py        
+    52      0.553378  12 H  s                33     -0.538786   6 C  pz        
+
+ Vector   43  Occ=0.000000D+00  E= 1.084000D+00
+              MO Center= -4.4D-01,  3.2D-01, -7.7D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.116679   9 H  s                20     -0.903846   3 H  s         
+    38     -0.737128   9 H  s                50     -0.700959  11 H  s         
+    22      0.644754   4 H  s                19      0.553992   3 H  s         
+    48      0.471036  10 C  pz               51      0.433088  12 H  s         
+     9     -0.423185   1 C  pz               44     -0.413071  10 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.087702D+00
+              MO Center= -4.8D-01, -1.5D-01,  1.7D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.789488   5 H  s                32     -0.600641   6 C  py        
+    24     -0.591476   5 H  s                51     -0.547908  12 H  s         
+    49      0.519340  11 H  s                22      0.512856   4 H  s         
+    21     -0.503846   4 H  s                31     -0.498685   6 C  px        
+    46      0.497288  10 C  px               50     -0.489196  11 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.115571D+00
+              MO Center=  7.5D-02, -2.4D-01,  1.5D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.042331   5 H  s                23     -0.730901   5 H  s         
+    51     -0.733789  12 H  s                52      0.722025  12 H  s         
+    35     -0.613491   7 H  s                30      0.554254   6 C  s         
+    37     -0.518743   8 H  s                 6     -0.508041   1 C  s         
+    31      0.494179   6 C  px               16     -0.378918   2 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.146248D+00
+              MO Center= -6.1D-02,  4.9D-01, -3.7D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.039738  10 C  py               52     -0.971515  12 H  s         
+    17      0.738204   2 C  py               16     -0.659401   2 C  px        
+     6     -0.607804   1 C  s                31     -0.597879   6 C  px        
+    50     -0.595778  11 H  s                46      0.584843  10 C  px        
+    24      0.576492   5 H  s                18     -0.537642   2 C  pz        
+
+ Vector   47  Occ=0.000000D+00  E= 1.163685D+00
+              MO Center= -2.6D-02, -2.8D-01,  2.0D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.594842   2 C  px               30     -1.571586   6 C  s         
+    31      1.356632   6 C  px               17     -1.266436   2 C  py        
+    18      1.116804   2 C  pz               45      0.868664  10 C  s         
+     8      0.792215   1 C  py               35     -0.711462   7 H  s         
+    15      0.635122   2 C  s                12     -0.630632   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.429225D+00
+              MO Center=  5.0D-01, -3.4D-01,  2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.337456   6 C  s                26     -1.263998   6 C  s         
+    11     -0.926381   2 C  s                15      0.877202   2 C  s         
+    16     -0.847457   2 C  px               37     -0.627539   8 H  s         
+    35     -0.599716   7 H  s                 2     -0.548902   1 C  s         
+    45      0.538404  10 C  s                41     -0.526170  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.515375D+00
+              MO Center=  6.6D-01, -4.5D-01,  3.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.081233   2 C  py               32     -2.263922   6 C  py        
+    16      2.231099   2 C  px               45     -1.591350  10 C  s         
+    31     -1.435552   6 C  px               18     -1.340524   2 C  pz        
+     6      1.303182   1 C  s                33      1.040534   6 C  pz        
+     7      0.820521   1 C  px               35     -0.820427   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.752458D+00
+              MO Center=  4.2D-01, -2.5D-01,  1.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.609401   6 C  s                 6     -2.187697   1 C  s         
+    16     -1.814012   2 C  px               45     -1.770745  10 C  s         
+    15     -1.632496   2 C  s                26     -1.281510   6 C  s         
+     2      0.985876   1 C  s                41      0.973495  10 C  s         
+    31     -0.826465   6 C  px               32      0.731667   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.903537D+00
+              MO Center=  1.4D-01, -1.2D-03,  3.5D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.094501   2 C  s                45     -2.935380  10 C  s         
+    30     -2.388021   6 C  s                 6     -2.237936   1 C  s         
+    11     -1.651975   2 C  s                41      1.039277  10 C  s         
+     2      0.782847   1 C  s                31      0.640013   6 C  px        
+    47      0.563316  10 C  py                7     -0.544203   1 C  px        
+
+ Vector   52  Occ=0.000000D+00  E= 2.043940D+00
+              MO Center= -5.8D-01,  8.0D-02, -1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.261090   1 C  s                45     -3.829497  10 C  s         
+    17      2.173804   2 C  py               16      1.653782   2 C  px        
+     2     -1.557042   1 C  s                41      1.438160  10 C  s         
+    18     -0.865252   2 C  pz                7      0.799509   1 C  px        
+    32     -0.792700   6 C  py               47      0.759499  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16218100 y =  -0.23581159 z =   0.10855649
+
+ moments of inertia (a.u.)
+ ------------------
+         209.575984926480         -22.959926444552         -21.996364292905
+         -22.959926444552         248.538586396743          74.775583514752
+         -21.996364292905          74.775583514752         340.765070520476
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.158184     -2.120550     -2.120550      4.082917
+     1   0 1 0      0.046175      3.586686      3.586686     -7.127197
+     1   0 0 1     -0.112178     -1.409104     -1.409104      2.706030
+
+     2   2 0 0    -19.137668    -71.396330    -71.396330    123.654992
+     2   1 1 0      0.361513     -7.095593     -7.095593     14.552700
+     2   1 0 1      0.055551     -6.685505     -6.685505     13.426562
+     2   0 2 0    -19.442874    -60.212348    -60.212348    100.981822
+     2   0 1 1     -0.563028     23.490135     23.490135    -47.543298
+     2   0 0 2    -20.492694    -30.792667    -30.792667     41.092640
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.262172  -1.550384   0.361561   -0.000781   0.000493  -0.002052
+   2 C       0.304040  -0.281954   0.273889   -0.000851   0.001411  -0.001403
+   3 H      -2.888406  -2.082351  -1.551636   -0.001873  -0.001007  -0.001220
+   4 H      -3.693906  -0.262695   1.129450    0.000087   0.000325  -0.001191
+   5 H      -2.188953  -3.256135   1.518482    0.001701   0.001644  -0.001157
+   6 C       2.420166  -1.316960   1.148049   -0.000200  -0.000074  -0.005559
+   7 H       2.406729  -3.087963   2.165708   -0.002087   0.003764  -0.000236
+   8 H       4.217736  -0.357621   0.902590   -0.000868   0.001854  -0.002385
+   9 H       0.033314   1.458101  -3.148361    0.005842  -0.015578   0.006435
+  10 C       0.374079   2.135155  -1.219291   -0.001339   0.002299   0.001297
+  11 H      -1.046446   3.495436  -0.542241    0.001056   0.003429   0.007613
+  12 H       2.226172   3.050886  -1.153207   -0.000685   0.001439  -0.000141
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   2 energy=       -156.369118
+ string: running bead                     3
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     89.8
+   Time prior to 1st pass:     89.8
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3711027771 -2.76D+02  2.08D-04  1.03D-04    89.9
+ d= 0,ls=0.0,diis     2   -156.3711205710 -1.78D-05  9.44D-05  1.58D-05    89.9
+ d= 0,ls=0.0,diis     3   -156.3711212009 -6.30D-07  5.18D-05  1.12D-05    89.9
+ d= 0,ls=0.0,diis     4   -156.3711225511 -1.35D-06  1.20D-05  7.91D-07    90.0
+ d= 0,ls=0.0,diis     5   -156.3711226555 -1.04D-07  1.18D-06  5.07D-09    90.0
+
+
+         Total DFT energy =     -156.371122655523
+      One electron energy =     -445.032783826505
+           Coulomb energy =      193.785545517618
+    Exchange-Corr. energy =      -24.591334527663
+ Nuclear repulsion energy =      119.467450181027
+
+ Numeric. integr. density =       31.999994709184
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012859D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.4D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985449   2 C  s                11      0.110096   2 C  s         
+    15     -0.095425   2 C  s                30      0.033228   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011404D+01
+              MO Center= -1.2D+00, -7.9D-01,  1.8D-01, r^2= 1.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.978401   1 C  s                40     -0.123472  10 C  s         
+     2      0.111968   1 C  s                 6     -0.094943   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011191D+01
+              MO Center=  1.8D-01,  1.1D+00, -6.4D-01, r^2= 1.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.978268  10 C  s                 1      0.122218   1 C  s         
+    41      0.111423  10 C  s                45     -0.092544  10 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010069D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.2D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985129   6 C  s                26      0.106500   6 C  s         
+    30     -0.081191   6 C  s                15      0.025479   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.044213D-01
+              MO Center=  1.2D-01, -1.2D-01,  5.7D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.332248   2 C  s                45      0.244386  10 C  s         
+     6      0.233806   1 C  s                30      0.197258   6 C  s         
+    11      0.171071   2 C  s                10     -0.162057   2 C  s         
+    26      0.112633   6 C  s                25     -0.102009   6 C  s         
+    40     -0.102155  10 C  s                41      0.101280  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.901104D-01
+              MO Center= -5.5D-01, -5.6D-02, -1.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.502679   1 C  s                45     -0.416538  10 C  s         
+     1     -0.164356   1 C  s                 2      0.155325   1 C  s         
+    40      0.135919  10 C  s                41     -0.127749  10 C  s         
+    13     -0.099955   2 C  py               23      0.099792   5 H  s         
+    12     -0.098007   2 C  px               19      0.092921   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.782717D-01
+              MO Center=  4.9D-01, -1.3D-01,  1.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.415184   6 C  s                45     -0.349385  10 C  s         
+     6     -0.223531   1 C  s                26      0.172300   6 C  s         
+    25     -0.163662   6 C  s                12      0.152592   2 C  px        
+    40      0.113792  10 C  s                41     -0.108918  10 C  s         
+    34      0.096373   7 H  s                13     -0.094028   2 C  py        
+
+ Vector    8  Occ=2.000000D+00  E=-5.181774D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.469598   2 C  s                30     -0.281757   6 C  s         
+    45     -0.192699  10 C  s                 6     -0.187100   1 C  s         
+    27     -0.179493   6 C  px                3      0.143513   1 C  px        
+    43     -0.140950  10 C  py               11      0.138323   2 C  s         
+    10     -0.134685   2 C  s                34     -0.125322   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.510803D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.227108   6 C  py                3     -0.168873   1 C  px        
+    34     -0.157481   7 H  s                32      0.145011   6 C  py        
+    13      0.144252   2 C  py               36      0.136288   8 H  s         
+    12      0.132390   2 C  px               35     -0.126659   7 H  s         
+    42      0.123325  10 C  px               27      0.121964   6 C  px        
+
+ Vector   10  Occ=2.000000D+00  E=-4.433965D-01
+              MO Center=  1.6D-01, -1.8D-01,  1.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.194314   1 C  py               27      0.191812   6 C  px        
+    42     -0.179444  10 C  px               12     -0.176299   2 C  px        
+    23     -0.154330   5 H  s                51     -0.148252  12 H  s         
+     8      0.138848   1 C  py               30      0.133139   6 C  s         
+    46     -0.132189  10 C  px               43     -0.131411  10 C  py        
+
+ Vector   11  Occ=2.000000D+00  E=-4.336490D-01
+              MO Center= -4.7D-01,  2.8D-01, -3.6D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.225655  10 C  pz                5      0.179058   1 C  pz        
+    48      0.164336  10 C  pz               38     -0.162491   9 H  s         
+    39     -0.146073   9 H  s                 4      0.137519   1 C  py        
+    43      0.134291  10 C  py                9      0.130847   1 C  pz        
+    49      0.131445  11 H  s                21      0.128195   4 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.866389D-01
+              MO Center= -8.1D-01,  6.7D-02, -3.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.266919   1 C  pz                9      0.213222   1 C  pz        
+    44     -0.202634  10 C  pz               19     -0.185635   3 H  s         
+    20     -0.170739   3 H  s                48     -0.161607  10 C  pz        
+    38      0.157241   9 H  s                21      0.152483   4 H  s         
+    43     -0.151091  10 C  py               49     -0.142643  11 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.698852D-01
+              MO Center= -2.6D-01, -4.8D-01,  2.5D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.207980   1 C  py               23     -0.194640   5 H  s         
+    24     -0.182909   5 H  s                27     -0.182927   6 C  px        
+     8      0.168162   1 C  py               42      0.166299  10 C  px        
+     3     -0.152266   1 C  px                5     -0.145682   1 C  pz        
+    36     -0.141414   8 H  s                37     -0.139015   8 H  s         
+
+ Vector   14  Occ=2.000000D+00  E=-3.619829D-01
+              MO Center=  2.0D-01,  4.6D-01, -2.1D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.257467  10 C  px               12     -0.229345   2 C  px        
+    46      0.215025  10 C  px                3      0.175740   1 C  px        
+    51      0.168549  12 H  s                27      0.165708   6 C  px        
+    52      0.164611  12 H  s                50     -0.144740  11 H  s         
+    16     -0.142551   2 C  px                7      0.135424   1 C  px        
+
+ Vector   15  Occ=2.000000D+00  E=-3.328704D-01
+              MO Center=  2.8D-01, -2.1D-01,  1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.243961   2 C  py               43     -0.215701  10 C  py        
+     3     -0.187710   1 C  px               17      0.169205   2 C  py        
+    47     -0.167096  10 C  py                4     -0.159833   1 C  py        
+    35      0.158071   7 H  s                44      0.156949  10 C  pz        
+    28     -0.147213   6 C  py               37     -0.146439   8 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.410846D-01
+              MO Center=  6.0D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.331773   6 C  pz               29      0.305451   6 C  pz        
+    18      0.278648   2 C  pz               14      0.269298   2 C  pz        
+    32      0.180363   6 C  py               28      0.169197   6 C  py        
+    13      0.144369   2 C  py               17      0.142024   2 C  py        
+    39      0.130430   9 H  s                20      0.127371   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.630302D-02
+              MO Center=  5.2D-01, -3.5D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.554567   6 C  pz               18      0.529078   2 C  pz        
+    14      0.324837   2 C  pz               20      0.324789   3 H  s         
+    32     -0.311171   6 C  py               17      0.303414   2 C  py        
+    39      0.295984   9 H  s                29     -0.293164   6 C  pz        
+    22     -0.213640   4 H  s                50     -0.200856  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.182372D-01
+              MO Center= -2.1D-01,  5.6D-02, -1.3D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.240822   1 C  s                45      1.214228  10 C  s         
+    52     -0.664647  12 H  s                22     -0.659651   4 H  s         
+    24     -0.649126   5 H  s                30      0.648542   6 C  s         
+    50     -0.636908  11 H  s                39     -0.627556   9 H  s         
+    20     -0.622895   3 H  s                37     -0.544384   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.562682D-01
+              MO Center= -5.5D-02,  2.2D-01, -1.4D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.851695  12 H  s                46     -0.800978  10 C  px        
+    24      0.738443   5 H  s                50     -0.696549  11 H  s         
+    39     -0.649770   9 H  s                22     -0.628576   4 H  s         
+    37      0.587036   8 H  s                20     -0.510902   3 H  s         
+     8      0.474106   1 C  py               30     -0.449126   6 C  s         
+
+ Vector   20  Occ=0.000000D+00  E= 1.671959D-01
+              MO Center=  5.0D-01, -5.9D-01,  4.5D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.055515   7 H  s                37     -0.870849   8 H  s         
+    32      0.683783   6 C  py               24      0.670128   5 H  s         
+     8      0.583609   1 C  py                6      0.444994   1 C  s         
+    52     -0.434331  12 H  s                45     -0.417653  10 C  s         
+    22     -0.414097   4 H  s                50      0.393381  11 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.831253D-01
+              MO Center= -6.9D-01,  6.5D-02, -2.9D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.753648   1 C  s                45     -1.546233  10 C  s         
+    20     -0.841758   3 H  s                24     -0.825278   5 H  s         
+    22     -0.770110   4 H  s                39      0.770070   9 H  s         
+    50      0.734933  11 H  s                52      0.695892  12 H  s         
+     7     -0.286889   1 C  px               37      0.257497   8 H  s         
+
+ Vector   22  Occ=0.000000D+00  E= 1.895650D-01
+              MO Center=  2.4D-01, -1.4D-01, -1.5D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.214954   6 C  s                39      0.857909   9 H  s         
+    37     -0.788297   8 H  s                45     -0.734435  10 C  s         
+    35     -0.715619   7 H  s                22     -0.639022   4 H  s         
+    20      0.614953   3 H  s                50     -0.550232  11 H  s         
+    52      0.542310  12 H  s                48      0.533378  10 C  pz        
+
+ Vector   23  Occ=0.000000D+00  E= 1.992947D-01
+              MO Center= -2.5D-02, -2.5D-01,  2.3D-01, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.325512   6 C  s                35     -0.821931   7 H  s         
+    22      0.787474   4 H  s                 9     -0.769253   1 C  pz        
+    20     -0.769025   3 H  s                37     -0.691678   8 H  s         
+    45     -0.687073  10 C  s                50      0.627442  11 H  s         
+    52      0.554183  12 H  s                48     -0.514019  10 C  pz        
+
+ Vector   24  Occ=0.000000D+00  E= 2.066107D-01
+              MO Center= -7.6D-01,  4.1D-01, -5.7D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.064361   9 H  s                50      1.045762  11 H  s         
+    20      0.990684   3 H  s                22     -0.828986   4 H  s         
+    48     -0.831201  10 C  pz                9      0.767753   1 C  pz        
+    47     -0.559882  10 C  py                8      0.351271   1 C  py        
+    52      0.241614  12 H  s                45     -0.224683  10 C  s         
+
+ Vector   25  Occ=0.000000D+00  E= 2.343996D-01
+              MO Center=  2.1D-01, -1.2D-01,  1.8D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.041830   5 H  s                52     -1.037290  12 H  s         
+    46      0.827095  10 C  px               35     -0.764133   7 H  s         
+    37      0.700129   8 H  s                 8      0.685400   1 C  py        
+    22     -0.610780   4 H  s                45      0.546697  10 C  s         
+    50      0.547602  11 H  s                32     -0.462530   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.513211D-01
+              MO Center= -2.5D-01, -3.7D-02, -9.6D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.818793   2 C  s                 6     -1.129594   1 C  s         
+    45     -1.034948  10 C  s                 7     -0.994789   1 C  px        
+    47      0.939976  10 C  py               30     -0.711624   6 C  s         
+    16     -0.610076   2 C  px                8     -0.512773   1 C  py        
+    48     -0.394079  10 C  pz               18     -0.358502   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.436937D-01
+              MO Center=  3.0D-01, -1.6D-01,  1.1D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.771135   2 C  py               16      1.298855   2 C  px        
+     7      1.261308   1 C  px               32     -1.188136   6 C  py        
+    45     -1.156282  10 C  s                37      1.144368   8 H  s         
+    47      1.116702  10 C  py                6      1.099579   1 C  s         
+    35     -1.090166   7 H  s                18     -0.773876   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.323009D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.890102   6 C  s                16     -2.576833   2 C  px        
+    31     -2.403747   6 C  px               15     -2.321320   2 C  s         
+    17      1.235750   2 C  py               32      1.180263   6 C  py        
+    18     -1.154581   2 C  pz               33     -1.000349   6 C  pz        
+     8     -0.847154   1 C  py               46      0.804978  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.502212D-01
+              MO Center= -3.9D-01,  8.7D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.596318  10 C  px                8      0.569327   1 C  py        
+    42      0.462850  10 C  px                4     -0.447372   1 C  py        
+     9     -0.374238   1 C  pz               23      0.366081   5 H  s         
+    51      0.353565  12 H  s                47     -0.317639  10 C  py        
+    27     -0.311881   6 C  px               15     -0.276047   2 C  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.909196D-01
+              MO Center= -3.8D-01, -5.6D-01,  1.7D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.084890   1 C  px                3     -0.706644   1 C  px        
+    16      0.632495   2 C  px               32     -0.585470   6 C  py        
+    46     -0.449498  10 C  px               31     -0.403447   6 C  px        
+    48     -0.360069  10 C  pz                6      0.356510   1 C  s         
+    27      0.315624   6 C  px               34     -0.284700   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.030101D-01
+              MO Center=  3.9D-01,  1.6D-02, -1.0D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.860579  10 C  py               29     -0.588810   6 C  pz        
+     9      0.559409   1 C  pz               33      0.531018   6 C  pz        
+    43     -0.487004  10 C  py               17      0.399772   2 C  py        
+    16     -0.374220   2 C  px               14     -0.370603   2 C  pz        
+    15      0.297132   2 C  s                49     -0.288093  11 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.146853D-01
+              MO Center=  1.8D-01,  1.8D-01, -1.2D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.685651  10 C  pz               16      0.660637   2 C  px        
+    47     -0.661522  10 C  py                8      0.604144   1 C  py        
+    15     -0.602006   2 C  s                44     -0.479218  10 C  pz        
+    43      0.473506  10 C  py                7      0.464929   1 C  px        
+    18      0.413966   2 C  pz               30     -0.400550   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.684759D-01
+              MO Center= -3.4D-01,  1.3D-01, -8.7D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.910849  10 C  pz                9     -0.795838   1 C  pz        
+     8     -0.577241   1 C  py               44     -0.565116  10 C  pz        
+    47      0.566810  10 C  py                5      0.480702   1 C  pz        
+    19     -0.344994   3 H  s                38      0.339233   9 H  s         
+     4      0.330616   1 C  py               21      0.309157   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.137192D-01
+              MO Center=  6.4D-01, -2.8D-01,  3.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.747710   6 C  pz               29     -0.657775   6 C  pz        
+    32      0.515426   6 C  py               17     -0.493226   2 C  py        
+    28     -0.457567   6 C  py               16      0.432277   2 C  px        
+    48     -0.409198  10 C  pz               30     -0.381864   6 C  s         
+    14      0.340681   2 C  pz                9     -0.278982   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.404358D-01
+              MO Center=  3.3D-01, -1.6D-01,  1.6D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.867909   2 C  py               16      0.702028   2 C  px        
+    47      0.677690  10 C  py               13     -0.647024   2 C  py        
+     8      0.494660   1 C  py               48     -0.493470  10 C  pz        
+    34      0.490203   7 H  s                 7      0.441877   1 C  px        
+    30     -0.384553   6 C  s                51     -0.358527  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.502130D-01
+              MO Center=  9.4D-01, -5.2D-01,  4.9D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.646089   8 H  s                 7      0.636559   1 C  px        
+    12     -0.563081   2 C  px               31      0.533553   6 C  px        
+    30      0.488185   6 C  s                34     -0.454025   7 H  s         
+    27     -0.436935   6 C  px               17      0.431002   2 C  py        
+    16      0.390759   2 C  px               46      0.373385  10 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.858285D-01
+              MO Center= -6.9D-02, -1.9D-01,  1.4D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.503135   2 C  pz               16      1.174457   2 C  px        
+    30     -1.046568   6 C  s                 9     -1.033707   1 C  pz        
+    46     -0.744450  10 C  px               45      0.728300  10 C  s         
+     6      0.633054   1 C  s                14     -0.586589   2 C  pz        
+    48     -0.468942  10 C  pz               20     -0.464126   3 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.335890D-01
+              MO Center= -1.7D-01, -7.1D-03, -9.0D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.173521   2 C  px                8      1.164871   1 C  py        
+    17     -1.040220   2 C  py               48      0.978899  10 C  pz        
+    30     -0.859224   6 C  s                46     -0.849945  10 C  px        
+     9      0.744630   1 C  pz               47      0.716576  10 C  py        
+    50     -0.706814  11 H  s                22     -0.702216   4 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.726352D-01
+              MO Center= -6.2D-01,  7.5D-02, -3.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.942690   2 C  px               30     -0.819075   6 C  s         
+    18      0.660506   2 C  pz                8      0.521758   1 C  py        
+    19      0.515664   3 H  s                17     -0.508313   2 C  py        
+    20     -0.499125   3 H  s                38      0.486997   9 H  s         
+    21      0.475952   4 H  s                 9     -0.471806   1 C  pz        
+
+ Vector   40  Occ=0.000000D+00  E= 9.926032D-01
+              MO Center=  1.7D-01,  1.4D-02, -4.5D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.381592  10 C  px               17     -1.021769   2 C  py        
+    16     -0.884289   2 C  px               52     -0.852431  12 H  s         
+     8      0.806062   1 C  py                9     -0.763137   1 C  pz        
+     6     -0.755070   1 C  s                24      0.721379   5 H  s         
+    37     -0.695026   8 H  s                35      0.684313   7 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.041839D+00
+              MO Center= -5.8D-01,  6.1D-03, -3.0D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.806128   3 H  s                18      0.699189   2 C  pz        
+    19     -0.624007   3 H  s                50     -0.558824  11 H  s         
+    39      0.544891   9 H  s                37     -0.515092   8 H  s         
+    21      0.499895   4 H  s                38     -0.495527   9 H  s         
+    49      0.494922  11 H  s                31      0.468647   6 C  px        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053747D+00
+              MO Center=  6.6D-01, -4.7D-01,  4.5D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.397200   6 C  py               35      1.236745   7 H  s         
+    37     -1.205973   8 H  s                31      0.851504   6 C  px        
+    46     -0.787724  10 C  px               22      0.743008   4 H  s         
+    28     -0.694405   6 C  py                8     -0.590475   1 C  py        
+    52      0.542737  12 H  s                33     -0.539717   6 C  pz        
+
+ Vector   43  Occ=0.000000D+00  E= 1.081609D+00
+              MO Center= -6.4D-01,  3.6D-01, -7.5D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.111006   9 H  s                20     -0.952514   3 H  s         
+    50     -0.814368  11 H  s                22      0.750202   4 H  s         
+    38     -0.720947   9 H  s                19      0.564633   3 H  s         
+     9     -0.520270   1 C  pz               48      0.510362  10 C  pz        
+    49      0.488836  11 H  s                44     -0.432639  10 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.088043D+00
+              MO Center= -3.3D-01, -2.1D-01,  1.7D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.825254   5 H  s                51     -0.639716  12 H  s         
+    24     -0.635950   5 H  s                32     -0.575672   6 C  py        
+    46      0.485784  10 C  px               31     -0.481732   6 C  px        
+    16     -0.453792   2 C  px               17     -0.440885   2 C  py        
+    49      0.437896  11 H  s                21     -0.415401   4 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.113364D+00
+              MO Center=  2.5D-01, -1.6D-01,  1.2D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.981583   5 H  s                52      0.833540  12 H  s         
+    51     -0.777490  12 H  s                23     -0.707061   5 H  s         
+    35     -0.614675   7 H  s                37     -0.598232   8 H  s         
+    31      0.586395   6 C  px               30      0.485029   6 C  s         
+     6     -0.457608   1 C  s                27     -0.388563   6 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.146361D+00
+              MO Center= -3.6D-01,  4.6D-01, -4.1D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.957689  10 C  py               52     -0.929156  12 H  s         
+    24      0.669655   5 H  s                 8      0.629121   1 C  py        
+    46      0.613727  10 C  px                6     -0.601299   1 C  s         
+    50     -0.579666  11 H  s                17      0.523055   2 C  py        
+    38      0.521530   9 H  s                49      0.519598  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.162440D+00
+              MO Center=  7.8D-02, -2.7D-01,  2.3D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.664625   2 C  px               30     -1.611424   6 C  s         
+    31      1.390206   6 C  px               17     -1.338074   2 C  py        
+    18      1.200789   2 C  pz               45      0.808500  10 C  s         
+    35     -0.735322   7 H  s                 8      0.723878   1 C  py        
+    15      0.675319   2 C  s                37     -0.659483   8 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.427143D+00
+              MO Center=  5.0D-01, -3.3D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.321495   6 C  s                26     -1.259872   6 C  s         
+    11     -0.926776   2 C  s                15      0.874162   2 C  s         
+    16     -0.829717   2 C  px               37     -0.620024   8 H  s         
+    35     -0.593476   7 H  s                 2     -0.542889   1 C  s         
+    41     -0.534324  10 C  s                45      0.535922  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.513611D+00
+              MO Center=  6.5D-01, -4.4D-01,  4.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.056433   2 C  py               32     -2.257461   6 C  py        
+    16      2.207508   2 C  px               45     -1.528690  10 C  s         
+    31     -1.406224   6 C  px               18     -1.324023   2 C  pz        
+     6      1.283726   1 C  s                33      1.025167   6 C  pz        
+     7      0.822625   1 C  px               35     -0.809830   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.748024D+00
+              MO Center=  4.4D-01, -2.4D-01,  1.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.636746   6 C  s                 6     -2.112573   1 C  s         
+    16     -1.801595   2 C  px               45     -1.789035  10 C  s         
+    15     -1.683846   2 C  s                26     -1.290044   6 C  s         
+    41      0.975028  10 C  s                 2      0.960087   1 C  s         
+    31     -0.838809   6 C  px               32      0.704288   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.907698D+00
+              MO Center=  1.0D-01, -3.2D-02,  3.5D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.032399   2 C  s                45     -2.858047  10 C  s         
+     6     -2.382701   1 C  s                30     -2.303675   6 C  s         
+    11     -1.645286   2 C  s                41      1.011884  10 C  s         
+     2      0.841590   1 C  s                31      0.610823   6 C  px        
+     7     -0.570398   1 C  px               47      0.526832  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.039894D+00
+              MO Center= -5.7D-01,  1.0D-01, -2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.182569   1 C  s                45     -3.868005  10 C  s         
+    17      2.159925   2 C  py               16      1.635532   2 C  px        
+     2     -1.543546   1 C  s                41      1.450768  10 C  s         
+    18     -0.889165   2 C  pz               32     -0.829407   6 C  py        
+     7      0.780894   1 C  px               47      0.736299  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16161869 y =  -0.23502457 z =   0.10936249
+
+ moments of inertia (a.u.)
+ ------------------
+         211.838683134771         -22.694234992434         -22.651826617133
+         -22.694234992434         250.377599706306          76.278189952847
+         -22.651826617133          76.278189952847         341.931505909891
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.155799     -2.106616     -2.106616      4.057433
+     1   0 1 0      0.046173      3.557765      3.557765     -7.069357
+     1   0 0 1     -0.122014     -1.408376     -1.408376      2.694738
+
+     2   2 0 0    -19.131612    -71.513227    -71.513227    123.894841
+     2   1 1 0      0.306797     -6.998945     -6.998945     14.304686
+     2   1 0 1      0.080564     -6.879473     -6.879473     13.839510
+     2   0 2 0    -19.413372    -60.501296    -60.501296    101.589221
+     2   0 1 1     -0.644298     23.958496     23.958496    -48.561290
+     2   0 0 2    -20.494016    -31.239680    -31.239680     41.985345
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.264938  -1.552935   0.367078   -0.002048  -0.000159  -0.001028
+   2 C       0.307286  -0.285173   0.272277   -0.000396   0.001325   0.000832
+   3 H      -2.876276  -2.067346  -1.555615   -0.000894  -0.000394  -0.001642
+   4 H      -3.695829  -0.260433   1.135056   -0.000566   0.001026  -0.000959
+   5 H      -2.195734  -3.267179   1.516489    0.001682   0.000626  -0.000576
+   6 C       2.421789  -1.317395   1.170600    0.000610  -0.000557  -0.002188
+   7 H       2.424037  -3.112039   2.160916   -0.000956   0.000553  -0.000029
+   8 H       4.222671  -0.361691   0.910633   -0.000075   0.002180  -0.002730
+   9 H       0.000457   1.551764  -3.189982    0.003465  -0.010099   0.003723
+  10 C       0.370994   2.138980  -1.236245   -0.001192   0.001855  -0.000149
+  11 H      -1.058121   3.494237  -0.571163    0.000251   0.002628   0.004448
+  12 H       2.225435   3.052470  -1.153852    0.000120   0.001017   0.000300
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   3 energy=       -156.371123
+ string: running bead                     4
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     90.3
+   Time prior to 1st pass:     90.3
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3720011545 -2.76D+02  3.54D-04  3.03D-04    90.3
+ d= 0,ls=0.0,diis     2   -156.3720524788 -5.13D-05  1.34D-04  2.56D-05    90.4
+ d= 0,ls=0.0,diis     3   -156.3720531583 -6.79D-07  6.44D-05  2.19D-05    90.4
+ d= 0,ls=0.0,diis     4   -156.3720558691 -2.71D-06  1.14D-05  3.33D-07    90.4
+ d= 0,ls=0.0,diis     5   -156.3720559039 -3.47D-08  3.65D-06  7.76D-08    90.5
+
+
+         Total DFT energy =     -156.372055903864
+      One electron energy =     -444.435205505828
+           Coulomb energy =      193.480346140679
+    Exchange-Corr. energy =      -24.580685406300
+ Nuclear repulsion energy =      119.163488867585
+
+ Numeric. integr. density =       32.000005881125
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012987D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.4D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985482   2 C  s                11      0.109992   2 C  s         
+    15     -0.094809   2 C  s                30      0.032963   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011447D+01
+              MO Center= -1.2D+00, -7.7D-01,  1.7D-01, r^2= 2.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.971936   1 C  s                40     -0.167341  10 C  s         
+     2      0.111298   1 C  s                 6     -0.094389   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011290D+01
+              MO Center=  1.5D-01,  1.1D+00, -6.4D-01, r^2= 2.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.971721  10 C  s                 1      0.166131   1 C  s         
+    41      0.110495  10 C  s                45     -0.091212  10 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010213D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985106   6 C  s                26      0.106442   6 C  s         
+    30     -0.080935   6 C  s                15      0.025437   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.026621D-01
+              MO Center=  1.2D-01, -1.2D-01,  6.3D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.331708   2 C  s                45      0.242138  10 C  s         
+     6      0.236711   1 C  s                30      0.199356   6 C  s         
+    11      0.171082   2 C  s                10     -0.161756   2 C  s         
+    26      0.113150   6 C  s                25     -0.102548   6 C  s         
+    40     -0.101104  10 C  s                41      0.100381  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.892484D-01
+              MO Center= -5.4D-01, -2.7D-02, -1.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.497063   1 C  s                45     -0.422901  10 C  s         
+     1     -0.162665   1 C  s                 2      0.153762   1 C  s         
+    40      0.138101  10 C  s                41     -0.129947  10 C  s         
+    13     -0.099951   2 C  py               23      0.098771   5 H  s         
+    12     -0.095457   2 C  px               19      0.091956   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.780960D-01
+              MO Center=  4.7D-01, -1.3D-01,  1.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.415463   6 C  s                45     -0.345240  10 C  s         
+     6     -0.232711   1 C  s                26      0.171923   6 C  s         
+    25     -0.163180   6 C  s                12      0.153251   2 C  px        
+    40      0.112444  10 C  s                41     -0.107661  10 C  s         
+    34      0.095394   7 H  s                36      0.092526   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.180804D-01
+              MO Center=  4.6D-01, -3.0D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.469022   2 C  s                30     -0.283450   6 C  s         
+    45     -0.188711  10 C  s                 6     -0.187255   1 C  s         
+    27     -0.179004   6 C  px                3      0.141310   1 C  px        
+    11      0.138744   2 C  s                43     -0.139386  10 C  py        
+    10     -0.134971   2 C  s                34     -0.126886   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.510477D-01
+              MO Center=  4.7D-01, -3.1D-01,  2.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.226781   6 C  py                3     -0.170056   1 C  px        
+    34     -0.155977   7 H  s                13      0.147693   2 C  py        
+    32      0.146012   6 C  py               36      0.137097   8 H  s         
+    12      0.129918   2 C  px               42      0.126965  10 C  px        
+    35     -0.125501   7 H  s                27      0.124070   6 C  px        
+
+ Vector   10  Occ=2.000000D+00  E=-4.426463D-01
+              MO Center=  1.3D-01, -1.9D-01,  1.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.198793   1 C  py               27      0.191084   6 C  px        
+    42     -0.179784  10 C  px               12     -0.175081   2 C  px        
+    23     -0.156842   5 H  s                51     -0.147111  12 H  s         
+     8      0.142513   1 C  py               46     -0.132630  10 C  px        
+    30      0.130478   6 C  s                43     -0.126819  10 C  py        
+
+ Vector   11  Occ=2.000000D+00  E=-4.313735D-01
+              MO Center= -5.2D-01,  2.4D-01, -3.4D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.217060  10 C  pz                5      0.194096   1 C  pz        
+    48      0.159492  10 C  pz               38     -0.153843   9 H  s         
+     9      0.142243   1 C  pz               39     -0.140216   9 H  s         
+    43      0.136196  10 C  py                4      0.133168   1 C  py        
+    19     -0.132524   3 H  s                49      0.132342  11 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.851937D-01
+              MO Center= -7.7D-01,  1.4D-01, -3.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.255009   1 C  pz               44     -0.216474  10 C  pz        
+     9      0.203899   1 C  pz               19     -0.177427   3 H  s         
+    48     -0.172501  10 C  pz               38      0.164400   9 H  s         
+    20     -0.162674   3 H  s                21      0.154325   4 H  s         
+    43     -0.150809  10 C  py               39      0.146451   9 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.698334D-01
+              MO Center= -1.6D-01, -3.7D-01,  1.9D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.204109   1 C  py               42      0.195423  10 C  px        
+    23     -0.189257   5 H  s                24     -0.178265   5 H  s         
+     8      0.163570   1 C  py               27     -0.162859   6 C  px        
+    46      0.150689  10 C  px                5     -0.144224   1 C  pz        
+    51      0.140903  12 H  s                36     -0.138484   8 H  s         
+
+ Vector   14  Occ=2.000000D+00  E=-3.639127D-01
+              MO Center=  1.3D-01,  3.1D-01, -1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42     -0.233708  10 C  px               12      0.231540   2 C  px        
+    46     -0.196318  10 C  px                3     -0.182956   1 C  px        
+    27     -0.181854   6 C  px               51     -0.147872  12 H  s         
+    16      0.144629   2 C  px               52     -0.142367  12 H  s         
+     7     -0.141088   1 C  px               50      0.139274  11 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.324702D-01
+              MO Center=  2.6D-01, -2.0D-01,  1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.236979   2 C  py               43     -0.216698  10 C  py        
+     3     -0.196579   1 C  px               47     -0.169128  10 C  py        
+    17      0.164430   2 C  py                4     -0.158983   1 C  py        
+     7     -0.152033   1 C  px               35      0.152588   7 H  s         
+    12      0.150062   2 C  px               37     -0.148502   8 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.413566D-01
+              MO Center=  6.0D-01, -3.7D-01,  3.1D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.332549   6 C  pz               29      0.306234   6 C  pz        
+    18      0.274471   2 C  pz               14      0.265562   2 C  pz        
+    32      0.178542   6 C  py               28      0.166622   6 C  py        
+    13      0.151036   2 C  py               17      0.147768   2 C  py        
+    39      0.128728   9 H  s                20      0.126658   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.537046D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.8D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.555455   6 C  pz               18      0.522272   2 C  pz        
+    14      0.322315   2 C  pz               17      0.308636   2 C  py        
+    20      0.309519   3 H  s                32     -0.305742   6 C  py        
+    29     -0.295109   6 C  pz               39      0.295961   9 H  s         
+    22     -0.219292   4 H  s                50     -0.206843  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.179410D-01
+              MO Center= -1.9D-01,  4.7D-02, -1.1D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.235997   1 C  s                45      1.206607  10 C  s         
+    52     -0.679391  12 H  s                24     -0.658097   5 H  s         
+    30      0.658155   6 C  s                22     -0.650017   4 H  s         
+    50     -0.630148  11 H  s                20     -0.615112   3 H  s         
+    39     -0.606928   9 H  s                37     -0.551183   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.565733D-01
+              MO Center= -6.7D-02,  2.4D-01, -1.6D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.842440  12 H  s                46      0.806000  10 C  px        
+    50      0.704409  11 H  s                24     -0.694980   5 H  s         
+    22      0.650825   4 H  s                39      0.648950   9 H  s         
+    37     -0.607017   8 H  s                20      0.548731   3 H  s         
+     8     -0.464349   1 C  py               30      0.454926   6 C  s         
+
+ Vector   20  Occ=0.000000D+00  E= 1.660179D-01
+              MO Center=  4.9D-01, -6.2D-01,  4.4D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.066873   7 H  s                37     -0.847095   8 H  s         
+    32      0.685953   6 C  py               24      0.653301   5 H  s         
+     8      0.567238   1 C  py                6      0.479680   1 C  s         
+    45     -0.448313  10 C  s                22     -0.412196   4 H  s         
+    52     -0.407365  12 H  s                20     -0.379511   3 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.827658D-01
+              MO Center= -6.7D-01,  6.2D-02, -2.9D-01, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.723351   1 C  s                45     -1.563535  10 C  s         
+    24     -0.862972   5 H  s                20     -0.821405   3 H  s         
+    39      0.778062   9 H  s                50      0.743749  11 H  s         
+    22     -0.725243   4 H  s                52      0.697578  12 H  s         
+     7     -0.274497   1 C  px               47     -0.262545  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.895421D-01
+              MO Center=  3.2D-01, -1.8D-01, -9.3D-02, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.280891   6 C  s                39      0.817448   9 H  s         
+    37     -0.811895   8 H  s                45     -0.769333  10 C  s         
+    35     -0.753491   7 H  s                22     -0.613779   4 H  s         
+    20      0.581760   3 H  s                52      0.578786  12 H  s         
+    24      0.521406   5 H  s                 8      0.505290   1 C  py        
+
+ Vector   23  Occ=0.000000D+00  E= 1.985738D-01
+              MO Center= -1.6D-01, -2.6D-01,  1.9D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.246080   6 C  s                20     -0.827356   3 H  s         
+     9     -0.816577   1 C  pz               22      0.816145   4 H  s         
+    35     -0.778673   7 H  s                37     -0.638030   8 H  s         
+    50      0.629686  11 H  s                45     -0.614624  10 C  s         
+    48     -0.523899  10 C  pz               52      0.502743  12 H  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.053326D-01
+              MO Center= -7.5D-01,  4.8D-01, -5.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50     -1.074067  11 H  s                39      1.065895   9 H  s         
+    20     -0.932288   3 H  s                22      0.848367   4 H  s         
+    48      0.837362  10 C  pz                9     -0.719856   1 C  pz        
+    47      0.570809  10 C  py                8     -0.387658   1 C  py        
+    30     -0.218960   6 C  s                44      0.211330  10 C  pz        
+
+ Vector   25  Occ=0.000000D+00  E= 2.340751D-01
+              MO Center=  2.3D-01, -7.8D-02,  1.3D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.061316  12 H  s                24      1.023298   5 H  s         
+    46      0.841866  10 C  px               35     -0.724661   7 H  s         
+    37      0.720493   8 H  s                 8      0.670409   1 C  py        
+    22     -0.595776   4 H  s                50      0.524750  11 H  s         
+    45      0.495448  10 C  s                32     -0.458088   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.483796D-01
+              MO Center= -2.6D-01, -3.3D-02, -9.5D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.789509   2 C  s                 6     -1.135168   1 C  s         
+    45     -1.018398  10 C  s                 7     -0.981336   1 C  px        
+    47      0.915026  10 C  py               30     -0.695060   6 C  s         
+    16     -0.609825   2 C  px                8     -0.511977   1 C  py        
+    48     -0.425181  10 C  pz               18     -0.354411   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.424067D-01
+              MO Center=  3.0D-01, -1.7D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.759361   2 C  py               16      1.261439   2 C  px        
+     7      1.251569   1 C  px               32     -1.170195   6 C  py        
+    37      1.136899   8 H  s                45     -1.116148  10 C  s         
+    47      1.097518  10 C  py               35     -1.086577   7 H  s         
+     6      1.080582   1 C  s                18     -0.775837   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.317937D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.865903   6 C  s                16     -2.558491   2 C  px        
+    31     -2.378576   6 C  px               15     -2.315016   2 C  s         
+    17      1.202371   2 C  py               18     -1.169032   2 C  pz        
+    32      1.174085   6 C  py               33     -1.027356   6 C  pz        
+     8     -0.839364   1 C  py               46      0.797505  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.505228D-01
+              MO Center= -3.7D-01,  7.5D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.604115  10 C  px                8      0.569704   1 C  py        
+    42      0.463569  10 C  px                4     -0.444218   1 C  py        
+     9     -0.376049   1 C  pz               23      0.367365   5 H  s         
+    51      0.351431  12 H  s                27     -0.319156   6 C  px        
+    47     -0.295695  10 C  py                5      0.273311   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.923916D-01
+              MO Center= -4.0D-01, -5.5D-01,  1.7D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.096760   1 C  px                3     -0.709913   1 C  px        
+    16      0.624084   2 C  px               32     -0.601045   6 C  py        
+    46     -0.455886  10 C  px               31     -0.402289   6 C  px        
+    48     -0.363386  10 C  pz                6      0.350729   1 C  s         
+    27      0.309783   6 C  px               47      0.303043  10 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.017389D-01
+              MO Center=  3.8D-01,  2.3D-02, -2.4D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.853310  10 C  py               29     -0.581166   6 C  pz        
+     9      0.549462   1 C  pz               33      0.516842   6 C  pz        
+    43     -0.497020  10 C  py               16     -0.392008   2 C  px        
+    17      0.387988   2 C  py               14     -0.369352   2 C  pz        
+    15      0.326964   2 C  s                49     -0.286992  11 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.121604D-01
+              MO Center=  2.0D-01,  2.1D-01, -2.1D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.712980  10 C  pz               47      0.666152  10 C  py        
+    16     -0.643615   2 C  px               15      0.624516   2 C  s         
+     8     -0.595100   1 C  py               44      0.480395  10 C  pz        
+    43     -0.466938  10 C  py                7     -0.440481   1 C  px        
+    18     -0.428583   2 C  pz               28      0.390425   6 C  py        
+
+ Vector   33  Occ=0.000000D+00  E= 7.686548D-01
+              MO Center= -3.7D-01,  1.1D-01, -9.3D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.896006  10 C  pz                9      0.834045   1 C  pz        
+     8      0.571777   1 C  py               44      0.547504  10 C  pz        
+    47     -0.533796  10 C  py                5     -0.497535   1 C  pz        
+    19      0.343079   3 H  s                 4     -0.336165   1 C  py        
+    38     -0.337184   9 H  s                21     -0.309025   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.124227D-01
+              MO Center=  6.8D-01, -3.2D-01,  3.7D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.787563   6 C  pz               29     -0.690413   6 C  pz        
+    32      0.503209   6 C  py               28     -0.444944   6 C  py        
+    17     -0.427273   2 C  py               14      0.358884   2 C  pz        
+    16      0.355548   2 C  px               48     -0.349322  10 C  pz        
+    18     -0.302483   2 C  pz               30     -0.283114   6 C  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.387577D-01
+              MO Center=  2.5D-01, -2.0D-01,  1.6D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.938658   2 C  py               47      0.713531  10 C  py        
+    13     -0.647038   2 C  py               16      0.626179   2 C  px        
+     7      0.509246   1 C  px               48     -0.492487  10 C  pz        
+     8      0.479838   1 C  py               34      0.481969   7 H  s         
+    23      0.357358   5 H  s                51     -0.352716  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.486204D-01
+              MO Center=  1.0D+00, -5.5D-01,  5.2D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.654439   8 H  s                 7      0.607437   1 C  px        
+    31      0.565977   6 C  px               12     -0.542520   2 C  px        
+    30      0.499301   6 C  s                34     -0.483389   7 H  s         
+    27     -0.454292   6 C  px               46      0.382263  10 C  px        
+    17      0.377374   2 C  py               16      0.339760   2 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.914866D-01
+              MO Center= -6.5D-02, -9.0D-02,  8.6D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.431777   2 C  pz               16      1.315202   2 C  px        
+    30     -1.144852   6 C  s                 9     -1.021744   1 C  pz        
+    46     -0.810311  10 C  px               45      0.723374  10 C  s         
+     6      0.678044   1 C  s                48     -0.569871  10 C  pz        
+    14     -0.528512   2 C  pz               24      0.489783   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.325680D-01
+              MO Center= -1.6D-01, -3.7D-03, -9.3D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.121532   1 C  py               16      1.116887   2 C  px        
+    17     -0.993913   2 C  py               48      0.987427  10 C  pz        
+    46     -0.828984  10 C  px                9      0.800680   1 C  pz        
+    30     -0.786470   6 C  s                47      0.717157  10 C  py        
+    50     -0.694427  11 H  s                22     -0.686461   4 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.697753D-01
+              MO Center= -6.0D-01,  1.2D-01, -3.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.968080   2 C  px               30     -0.817488   6 C  s         
+    18      0.623815   2 C  pz               19      0.504243   3 H  s         
+     8      0.496013   1 C  py               17     -0.494929   2 C  py        
+    38      0.489548   9 H  s                21      0.477582   4 H  s         
+    46     -0.476224  10 C  px               49      0.468444  11 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.916798D-01
+              MO Center=  1.5D-01, -4.7D-02, -1.6D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.344430  10 C  px               17     -1.033873   2 C  py        
+     8      0.846661   1 C  py               16     -0.836162   2 C  px        
+    52     -0.814271  12 H  s                 9     -0.752448   1 C  pz        
+    24      0.736838   5 H  s                 6     -0.729074   1 C  s         
+    35      0.694406   7 H  s                37     -0.696579   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.041212D+00
+              MO Center= -6.1D-01,  7.3D-02, -3.4D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.779592   3 H  s                18      0.704457   2 C  pz        
+    19     -0.615966   3 H  s                50     -0.590569  11 H  s         
+    39      0.570447   9 H  s                38     -0.523276   9 H  s         
+    49      0.513098  11 H  s                21      0.503337   4 H  s         
+    22     -0.480873   4 H  s                37     -0.441812   8 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.051847D+00
+              MO Center=  7.3D-01, -4.9D-01,  4.7D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.427953   6 C  py               35      1.259876   7 H  s         
+    37     -1.218631   8 H  s                31      0.857247   6 C  px        
+    46     -0.780882  10 C  px               28     -0.711954   6 C  py        
+    22      0.694272   4 H  s                 8     -0.585396   1 C  py        
+    33     -0.556837   6 C  pz               52      0.518016  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.079201D+00
+              MO Center= -7.9D-01,  3.6D-01, -7.1D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.078115   9 H  s                20      0.980253   3 H  s         
+    50      0.871256  11 H  s                22     -0.812060   4 H  s         
+    38      0.688235   9 H  s                19     -0.581536   3 H  s         
+     9      0.561693   1 C  pz               48     -0.533120  10 C  pz        
+    49     -0.529828  11 H  s                21      0.476105   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.088162D+00
+              MO Center= -2.3D-01, -2.3D-01,  1.6D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.839998   5 H  s                51     -0.685425  12 H  s         
+    24     -0.668550   5 H  s                32     -0.547891   6 C  py        
+    17     -0.490947   2 C  py               52      0.471962  12 H  s         
+    16     -0.467914   2 C  px               31     -0.455577   6 C  px        
+    46      0.453222  10 C  px                7     -0.405402   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.111109D+00
+              MO Center=  3.6D-01, -1.0D-01,  1.1D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.939176   5 H  s                52      0.909296  12 H  s         
+    51     -0.799942  12 H  s                23     -0.694426   5 H  s         
+    31      0.646736   6 C  px               37     -0.648807   8 H  s         
+    35     -0.609160   7 H  s                30      0.428091   6 C  s         
+     6     -0.412613   1 C  s                27     -0.405575   6 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.145578D+00
+              MO Center= -5.7D-01,  4.0D-01, -4.1D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.883430  12 H  s                47      0.871021  10 C  py        
+     8      0.734741   1 C  py               24      0.720003   5 H  s         
+    46      0.631553  10 C  px                6     -0.577442   1 C  s         
+    50     -0.552273  11 H  s                45      0.516120  10 C  s         
+    49      0.514901  11 H  s                38      0.505105   9 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.161761D+00
+              MO Center=  1.6D-01, -2.4D-01,  2.2D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.697813   2 C  px               30     -1.633197   6 C  s         
+    31      1.398660   6 C  px               17     -1.360740   2 C  py        
+    18      1.265045   2 C  pz               45      0.745523  10 C  s         
+    35     -0.733630   7 H  s                15      0.709666   2 C  s         
+    37     -0.691391   8 H  s                32     -0.668605   6 C  py        
+
+ Vector   48  Occ=0.000000D+00  E= 1.425247D+00
+              MO Center=  4.9D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.307673   6 C  s                26     -1.255623   6 C  s         
+    11     -0.928983   2 C  s                15      0.871531   2 C  s         
+    16     -0.815876   2 C  px               37     -0.612820   8 H  s         
+    35     -0.589211   7 H  s                 2     -0.538482   1 C  s         
+    41     -0.539433  10 C  s                45      0.530319  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.512087D+00
+              MO Center=  6.4D-01, -4.4D-01,  4.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.035119   2 C  py               32     -2.248604   6 C  py        
+    16      2.182848   2 C  px               45     -1.472029  10 C  s         
+    31     -1.392302   6 C  px               18     -1.311756   2 C  pz        
+     6      1.269395   1 C  s                33      1.012082   6 C  pz        
+     7      0.825202   1 C  px               35     -0.797102   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.744102D+00
+              MO Center=  4.5D-01, -2.4D-01,  1.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.655334   6 C  s                 6     -2.053651   1 C  s         
+    45     -1.811085  10 C  s                16     -1.782900   2 C  px        
+    15     -1.711485   2 C  s                26     -1.296811   6 C  s         
+    41      0.975651  10 C  s                 2      0.943297   1 C  s         
+    31     -0.852535   6 C  px               11      0.692699   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.910730D+00
+              MO Center=  7.6D-02, -5.7D-02,  3.4D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.983900   2 C  s                45     -2.788561  10 C  s         
+     6     -2.484929   1 C  s                30     -2.250261   6 C  s         
+    11     -1.638797   2 C  s                41      0.989583  10 C  s         
+     2      0.884992   1 C  s                31      0.595941   6 C  px        
+     7     -0.589913   1 C  px               26      0.502638   6 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.036392D+00
+              MO Center= -5.5D-01,  1.2D-01, -2.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.111282   1 C  s                45     -3.891637  10 C  s         
+    17      2.151381   2 C  py               16      1.611981   2 C  px        
+     2     -1.530491   1 C  s                41      1.460229  10 C  s         
+    18     -0.907574   2 C  pz               32     -0.856720   6 C  py        
+     7      0.765967   1 C  px               47      0.718435  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.15990404 y =  -0.23376727 z =   0.10861728
+
+ moments of inertia (a.u.)
+ ------------------
+         213.928419620760         -22.679492903561         -23.473880490173
+         -22.679492903561         252.069030365409          77.552955626124
+         -23.473880490173          77.552955626124         342.801428014153
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.155500     -2.072056     -2.072056      3.988613
+     1   0 1 0      0.047941      3.523511      3.523511     -6.999081
+     1   0 0 1     -0.124672     -1.393711     -1.393711      2.662749
+
+     2   2 0 0    -19.133766    -71.579067    -71.579067    124.024367
+     2   1 1 0      0.271451     -6.991477     -6.991477     14.254406
+     2   1 0 1      0.110909     -7.122493     -7.122493     14.355896
+     2   0 2 0    -19.405750    -60.725091    -60.725091    102.044433
+     2   0 1 1     -0.705123     24.346735     24.346735    -49.398592
+     2   0 0 2    -20.493203    -31.685221    -31.685221     42.877239
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.267733  -1.557365   0.368626   -0.003199  -0.000769  -0.000233
+   2 C       0.310586  -0.289208   0.264538    0.000305   0.001329   0.002482
+   3 H      -2.879347  -2.051140  -1.560625   -0.000403  -0.000077  -0.002361
+   4 H      -3.691844  -0.261123   1.150509   -0.001145   0.001841  -0.000602
+   5 H      -2.195617  -3.282370   1.506859    0.001783  -0.000371   0.000014
+   6 C       2.422146  -1.313316   1.192531    0.001508  -0.000976   0.000513
+   7 H       2.428254  -3.122249   2.169277   -0.000472  -0.002015   0.000204
+   8 H       4.225204  -0.356198   0.928984    0.000720   0.002740  -0.003009
+   9 H      -0.054330   1.634443  -3.222382    0.001329  -0.006016   0.001257
+  10 C       0.365636   2.143309  -1.253588   -0.001149   0.001653  -0.001534
+  11 H      -1.057971   3.496792  -0.571416   -0.000760   0.002014   0.002363
+  12 H       2.230453   3.042245  -1.171100    0.001481   0.000645   0.000906
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   4 energy=       -156.372056
+ string: running bead                     5
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     90.7
+   Time prior to 1st pass:     90.7
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3722834707 -2.75D+02  3.59D-04  3.10D-04    90.8
+ d= 0,ls=0.0,diis     2   -156.3723318226 -4.84D-05  1.46D-04  3.23D-05    90.8
+ d= 0,ls=0.0,diis     3   -156.3723330641 -1.24D-06  6.70D-05  2.40D-05    90.9
+ d= 0,ls=0.0,diis     4   -156.3723360427 -2.98D-06  1.10D-05  2.80D-07    90.9
+ d= 0,ls=0.0,diis     5   -156.3723360686 -2.58D-08  4.02D-06  9.08D-08    90.9
+
+
+         Total DFT energy =     -156.372336068566
+      One electron energy =     -444.239446382209
+           Coulomb energy =      193.380295611172
+    Exchange-Corr. energy =      -24.576925773096
+ Nuclear repulsion energy =      119.063740475568
+
+ Numeric. integr. density =       32.000011917570
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.013020D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.3D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985482   2 C  s                11      0.109952   2 C  s         
+    15     -0.094609   2 C  s                30      0.032918   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011465D+01
+              MO Center= -1.1D+00, -7.4D-01,  1.6D-01, r^2= 2.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.965830   1 C  s                40     -0.199790  10 C  s         
+     2      0.110659   1 C  s                 6     -0.093937   1 C  s         
+    45      0.027040  10 C  s                41     -0.025069  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011334D+01
+              MO Center=  1.4D-01,  1.1D+00, -6.3D-01, r^2= 2.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.965573  10 C  s                 1      0.198593   1 C  s         
+    41      0.109704  10 C  s                45     -0.090331  10 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010254D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985104   6 C  s                26      0.106431   6 C  s         
+    30     -0.080920   6 C  s                15      0.025476   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.021077D-01
+              MO Center=  1.2D-01, -1.3D-01,  6.2D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.331198   2 C  s                45      0.241698  10 C  s         
+     6      0.237187   1 C  s                30      0.200368   6 C  s         
+    11      0.171135   2 C  s                10     -0.161678   2 C  s         
+    26      0.113388   6 C  s                25     -0.102804   6 C  s         
+    40     -0.100765  10 C  s                41      0.100043  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.889305D-01
+              MO Center= -5.3D-01, -1.1D-02, -1.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.493777   1 C  s                45     -0.427262  10 C  s         
+     1     -0.161612   1 C  s                 2      0.152762   1 C  s         
+    40      0.139527  10 C  s                41     -0.131341  10 C  s         
+    13     -0.100710   2 C  py               23      0.098269   5 H  s         
+    12     -0.093380   2 C  px               19      0.091241   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.780422D-01
+              MO Center=  4.6D-01, -1.5D-01,  1.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.415718   6 C  s                45     -0.340696  10 C  s         
+     6     -0.239349   1 C  s                26      0.171925   6 C  s         
+    25     -0.163138   6 C  s                12      0.154075   2 C  px        
+    40      0.110990  10 C  s                41     -0.106309  10 C  s         
+    34      0.095163   7 H  s                36      0.092654   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.178629D-01
+              MO Center=  4.6D-01, -3.0D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.469014   2 C  s                30     -0.283686   6 C  s         
+    45     -0.188207  10 C  s                 6     -0.186905   1 C  s         
+    27     -0.178799   6 C  px                3      0.140780   1 C  px        
+    11      0.138907   2 C  s                43     -0.138814  10 C  py        
+    10     -0.135088   2 C  s                34     -0.126989   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.511110D-01
+              MO Center=  4.7D-01, -3.1D-01,  2.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.225964   6 C  py                3     -0.169771   1 C  px        
+    34     -0.155562   7 H  s                13      0.148125   2 C  py        
+    32      0.145743   6 C  py               36      0.137521   8 H  s         
+    12      0.128559   2 C  px               42      0.127951  10 C  px        
+    27      0.125676   6 C  px               35     -0.125184   7 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.423139D-01
+              MO Center=  1.3D-01, -1.9D-01,  1.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.199658   1 C  py               27      0.190215   6 C  px        
+    42     -0.180896  10 C  px               12     -0.175222   2 C  px        
+    23     -0.157200   5 H  s                51     -0.147335  12 H  s         
+     8      0.143226   1 C  py               46     -0.133542  10 C  px        
+    30      0.130364   6 C  s                43     -0.124975  10 C  py        
+
+ Vector   11  Occ=2.000000D+00  E=-4.307835D-01
+              MO Center= -5.3D-01,  2.3D-01, -3.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.215597  10 C  pz                5      0.198169   1 C  pz        
+    48      0.158708  10 C  pz               38     -0.150520   9 H  s         
+     9      0.145423   1 C  pz               39     -0.137746   9 H  s         
+    43      0.135692  10 C  py               19     -0.134102   3 H  s         
+    49      0.133801  11 H  s                 4      0.131792   1 C  py        
+
+ Vector   12  Occ=2.000000D+00  E=-3.848454D-01
+              MO Center= -7.7D-01,  1.7D-01, -3.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.250968   1 C  pz               44     -0.221379  10 C  pz        
+     9      0.200724   1 C  pz               48     -0.176601  10 C  pz        
+    19     -0.174043   3 H  s                38      0.164872   9 H  s         
+    20     -0.159424   3 H  s                21      0.156375   4 H  s         
+    43     -0.148511  10 C  py               39      0.147702   9 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.698843D-01
+              MO Center= -1.1D-01, -3.1D-01,  1.6D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.206730  10 C  px                4      0.201893   1 C  py        
+    23     -0.186407   5 H  s                24     -0.175647   5 H  s         
+     8      0.161245   1 C  py               46      0.160238  10 C  px        
+    27     -0.153020   6 C  px               51      0.148576  12 H  s         
+     5     -0.142743   1 C  pz               52      0.139854  12 H  s         
+
+ Vector   14  Occ=2.000000D+00  E=-3.642906D-01
+              MO Center=  9.8D-02,  2.4D-01, -1.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.232770   2 C  px               42     -0.222531  10 C  px        
+    27     -0.188638   6 C  px                3     -0.187472   1 C  px        
+    46     -0.187596  10 C  px               16      0.145719   2 C  px        
+     7     -0.144708   1 C  px               51     -0.138743  12 H  s         
+    50      0.134141  11 H  s                52     -0.133041  12 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.322875D-01
+              MO Center=  2.5D-01, -2.0D-01,  1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.235257   2 C  py               43     -0.218451  10 C  py        
+     3     -0.199286   1 C  px               47     -0.170895  10 C  py        
+    17      0.163476   2 C  py                4     -0.157569   1 C  py        
+     7     -0.154333   1 C  px               12      0.152814   2 C  px        
+    35      0.151033   7 H  s                37     -0.148432   8 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.415076D-01
+              MO Center=  6.0D-01, -3.7D-01,  3.1D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.331165   6 C  pz               29      0.305068   6 C  pz        
+    18      0.272348   2 C  pz               14      0.264516   2 C  pz        
+    32      0.180268   6 C  py               28      0.167756   6 C  py        
+    13      0.153044   2 C  py               17      0.150212   2 C  py        
+    39      0.127739   9 H  s                20      0.125980   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.531276D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.8D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.553806   6 C  pz               18      0.521467   2 C  pz        
+    14      0.321360   2 C  pz               17      0.310434   2 C  py        
+    32     -0.307772   6 C  py               20      0.300691   3 H  s         
+    29     -0.295045   6 C  pz               39      0.290053   9 H  s         
+    22     -0.225972   4 H  s                50     -0.215416  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.176547D-01
+              MO Center= -1.8D-01,  4.2D-02, -1.1D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.230673   1 C  s                45      1.205032  10 C  s         
+    52     -0.683444  12 H  s                24     -0.661030   5 H  s         
+    30      0.662486   6 C  s                22     -0.642662   4 H  s         
+    50     -0.625441  11 H  s                20     -0.612793   3 H  s         
+    39     -0.603405   9 H  s                37     -0.551225   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.563425D-01
+              MO Center= -7.6D-02,  2.4D-01, -1.7D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.835249  12 H  s                46      0.809285  10 C  px        
+    50      0.702520  11 H  s                24     -0.683924   5 H  s         
+    39      0.653945   9 H  s                22      0.650020   4 H  s         
+    37     -0.605683   8 H  s                20      0.569412   3 H  s         
+     8     -0.463363   1 C  py               30      0.456315   6 C  s         
+
+ Vector   20  Occ=0.000000D+00  E= 1.655423D-01
+              MO Center=  4.9D-01, -6.2D-01,  4.4D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.060999   7 H  s                37     -0.852255   8 H  s         
+    32      0.684307   6 C  py               24      0.652154   5 H  s         
+     8      0.564707   1 C  py                6      0.477909   1 C  s         
+    45     -0.447424  10 C  s                52     -0.410696  12 H  s         
+    22     -0.404251   4 H  s                20     -0.387223   3 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.825395D-01
+              MO Center= -6.7D-01,  8.2D-02, -3.0D-01, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.713092   1 C  s                45     -1.578345  10 C  s         
+    24     -0.857924   5 H  s                20     -0.807337   3 H  s         
+    39      0.782216   9 H  s                50      0.749527  11 H  s         
+    22     -0.730226   4 H  s                52      0.703748  12 H  s         
+     7     -0.274936   1 C  px               47     -0.265057  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.902205D-01
+              MO Center=  3.2D-01, -2.0D-01, -7.0D-02, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.302471   6 C  s                37     -0.809523   8 H  s         
+    39      0.792183   9 H  s                35     -0.768000   7 H  s         
+    45     -0.745250  10 C  s                22     -0.601151   4 H  s         
+    20      0.586445   3 H  s                52      0.580558  12 H  s         
+    24      0.538192   5 H  s                 8      0.503456   1 C  py        
+
+ Vector   23  Occ=0.000000D+00  E= 1.977925D-01
+              MO Center= -1.5D-01, -2.2D-01,  1.7D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.232298   6 C  s                 9     -0.803621   1 C  pz        
+    20     -0.804290   3 H  s                22      0.801526   4 H  s         
+    35     -0.767604   7 H  s                50      0.658269  11 H  s         
+    37     -0.638105   8 H  s                45     -0.601483  10 C  s         
+    48     -0.551879  10 C  pz               52      0.501442  12 H  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.048429D-01
+              MO Center= -8.0D-01,  4.6D-01, -5.4D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50     -1.061150  11 H  s                39      1.051954   9 H  s         
+    20     -0.939902   3 H  s                22      0.883014   4 H  s         
+    48      0.830033  10 C  pz                9     -0.730178   1 C  pz        
+    47      0.554789  10 C  py                8     -0.413701   1 C  py        
+    44      0.210761  10 C  pz                7      0.205487   1 C  px        
+
+ Vector   25  Occ=0.000000D+00  E= 2.341239D-01
+              MO Center=  2.4D-01, -8.5D-02,  1.2D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.067293  12 H  s                24      1.024389   5 H  s         
+    46      0.851012  10 C  px               37      0.729692   8 H  s         
+    35     -0.717454   7 H  s                 8      0.654723   1 C  py        
+    22     -0.576616   4 H  s                50      0.513183  11 H  s         
+    45      0.467931  10 C  s                 9     -0.459795   1 C  pz        
+
+ Vector   26  Occ=0.000000D+00  E= 2.472711D-01
+              MO Center= -2.6D-01, -2.6D-02, -1.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.781607   2 C  s                 6     -1.127474   1 C  s         
+    45     -1.027400  10 C  s                 7     -0.967857   1 C  px        
+    47      0.911728  10 C  py               30     -0.687682   6 C  s         
+    16     -0.609692   2 C  px                8     -0.522343   1 C  py        
+    48     -0.440253  10 C  pz               18     -0.345246   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.418044D-01
+              MO Center=  3.0D-01, -1.8D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.754427   2 C  py                7      1.249042   1 C  px        
+    16      1.251530   2 C  px               32     -1.164740   6 C  py        
+    37      1.133386   8 H  s                45     -1.107592  10 C  s         
+    35     -1.089592   7 H  s                47      1.089886  10 C  py        
+     6      1.075198   1 C  s                18     -0.778081   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.320588D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.857993   6 C  s                16     -2.545624   2 C  px        
+    31     -2.370009   6 C  px               15     -2.316360   2 C  s         
+    17      1.194377   2 C  py               18     -1.179161   2 C  pz        
+    32      1.163336   6 C  py               33     -1.048594   6 C  pz        
+     8     -0.833076   1 C  py               46      0.795895  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.506602D-01
+              MO Center= -3.7D-01,  7.2D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.610640  10 C  px                8      0.573374   1 C  py        
+    42      0.465732  10 C  px                4     -0.445260   1 C  py        
+     9     -0.375231   1 C  pz               23      0.367163   5 H  s         
+    51      0.351109  12 H  s                27     -0.318057   6 C  px        
+    47     -0.288273  10 C  py                5      0.273936   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.932621D-01
+              MO Center= -3.8D-01, -5.2D-01,  1.5D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.092321   1 C  px                3     -0.704412   1 C  px        
+    16      0.602832   2 C  px               32     -0.605167   6 C  py        
+    46     -0.456025  10 C  px               31     -0.407808   6 C  px        
+    48     -0.369225  10 C  pz               47      0.344397  10 C  py        
+     6      0.341068   1 C  s                27      0.302813   6 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.018924D-01
+              MO Center=  3.7D-01, -1.8D-02, -9.4D-03, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.823485  10 C  py               29     -0.583493   6 C  pz        
+     9      0.547218   1 C  pz               33      0.512215   6 C  pz        
+    43     -0.483687  10 C  py               16     -0.394450   2 C  px        
+    14     -0.376708   2 C  pz               17      0.366333   2 C  py        
+    15      0.328900   2 C  s                49     -0.280168  11 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.108389D-01
+              MO Center=  1.9D-01,  2.2D-01, -3.8D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.717715  10 C  pz               47     -0.682245  10 C  py        
+    16      0.658739   2 C  px               15     -0.635648   2 C  s         
+     8      0.595152   1 C  py               44     -0.479200  10 C  pz        
+    43      0.473137  10 C  py                7      0.447736   1 C  px        
+    18      0.438430   2 C  pz               30     -0.398490   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.687809D-01
+              MO Center= -3.7D-01,  9.5D-02, -1.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.892540  10 C  pz                9      0.846585   1 C  pz        
+     8      0.567487   1 C  py               44      0.540592  10 C  pz        
+    47     -0.530355  10 C  py                5     -0.503012   1 C  pz        
+    19      0.340280   3 H  s                 4     -0.333834   1 C  py        
+    38     -0.333084   9 H  s                21     -0.312002   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.126128D-01
+              MO Center=  7.0D-01, -3.4D-01,  3.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.800996   6 C  pz               29     -0.698877   6 C  pz        
+    32      0.502036   6 C  py               28     -0.441835   6 C  py        
+    17     -0.403996   2 C  py               14      0.374471   2 C  pz        
+    18     -0.348064   2 C  pz               48     -0.320429  10 C  pz        
+    16      0.311136   2 C  px               13      0.266946   2 C  py        
+
+ Vector   35  Occ=0.000000D+00  E= 8.385244D-01
+              MO Center=  2.1D-01, -2.0D-01,  1.4D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.949226   2 C  py               47      0.722992  10 C  py        
+    13     -0.644833   2 C  py               16      0.622812   2 C  px        
+     7      0.528004   1 C  px                8      0.482347   1 C  py        
+    48     -0.482462  10 C  pz               34      0.468182   7 H  s         
+    23      0.366570   5 H  s                51     -0.357064  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.478839D-01
+              MO Center=  1.0D+00, -5.7D-01,  5.3D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.659887   8 H  s                 7     -0.590310   1 C  px        
+    31     -0.574312   6 C  px               12      0.531939   2 C  px        
+    30     -0.508133   6 C  s                34      0.499055   7 H  s         
+    27      0.460987   6 C  px               46     -0.384451  10 C  px        
+    17     -0.354549   2 C  py               16     -0.312973   2 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.938586D-01
+              MO Center= -7.1D-02, -6.5D-02,  5.8D-02, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.411606   2 C  px               18      1.365693   2 C  pz        
+    30     -1.217110   6 C  s                 9     -0.983803   1 C  pz        
+    46     -0.876770  10 C  px               45      0.735202  10 C  s         
+     6      0.703761   1 C  s                48     -0.554073  10 C  pz        
+    24      0.516257   5 H  s                52      0.516176  12 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.309754D-01
+              MO Center= -1.5D-01, -9.5D-03, -9.2D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.077568   1 C  py               48      1.027621  10 C  pz        
+    16      1.017667   2 C  px               17     -0.966943   2 C  py        
+     9      0.871766   1 C  pz               46     -0.764213  10 C  px        
+    18     -0.743899   2 C  pz               47      0.727354  10 C  py        
+    30     -0.686844   6 C  s                50     -0.676355  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.686310D-01
+              MO Center= -6.0D-01,  1.5D-01, -3.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.981638   2 C  px               30     -0.816899   6 C  s         
+    18      0.600247   2 C  pz               19      0.500056   3 H  s         
+    46     -0.498132  10 C  px               38      0.489783   9 H  s         
+    17     -0.483241   2 C  py                8      0.480466   1 C  py        
+    21      0.478325   4 H  s                49      0.473231  11 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.910741D-01
+              MO Center=  1.4D-01, -6.9D-02, -3.9D-03, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.333805  10 C  px               17     -1.041832   2 C  py        
+     8      0.868791   1 C  py               16     -0.808204   2 C  px        
+    52     -0.797815  12 H  s                 9     -0.743922   1 C  pz        
+    24      0.743190   5 H  s                 6     -0.715986   1 C  s         
+    37     -0.696293   8 H  s                35      0.692036   7 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.041263D+00
+              MO Center= -6.6D-01,  1.1D-01, -3.5D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.769306   3 H  s                18      0.706282   2 C  pz        
+    19     -0.616772   3 H  s                50     -0.602491  11 H  s         
+    39      0.575386   9 H  s                38     -0.530042   9 H  s         
+    49      0.524469  11 H  s                21      0.516743   4 H  s         
+    22     -0.513480   4 H  s                33     -0.422880   6 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.051294D+00
+              MO Center=  7.9D-01, -5.1D-01,  4.8D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.447846   6 C  py               35      1.277014   7 H  s         
+    37     -1.242750   8 H  s                31      0.886212   6 C  px        
+    46     -0.775581  10 C  px               28     -0.721609   6 C  py        
+    22      0.649954   4 H  s                 8     -0.581897   1 C  py        
+    33     -0.576621   6 C  pz               52      0.498177  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.078440D+00
+              MO Center= -8.4D-01,  3.8D-01, -6.8D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.061060   9 H  s                20      0.980571   3 H  s         
+    50      0.897490  11 H  s                22     -0.842672   4 H  s         
+    38      0.671842   9 H  s                19     -0.582266   3 H  s         
+     9      0.572891   1 C  pz               49     -0.549889  11 H  s         
+    48     -0.546916  10 C  pz               21      0.500336   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.087830D+00
+              MO Center= -1.9D-01, -2.1D-01,  1.3D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.835387   5 H  s                51     -0.711241  12 H  s         
+    24     -0.670542   5 H  s                32     -0.526719   6 C  py        
+    52      0.515847  12 H  s                17     -0.511933   2 C  py        
+    16     -0.468034   2 C  px               46      0.435001  10 C  px        
+    31     -0.431987   6 C  px                7     -0.405611   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110039D+00
+              MO Center=  3.7D-01, -1.1D-01,  1.1D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.935445   5 H  s                52      0.932644  12 H  s         
+    51     -0.799701  12 H  s                23     -0.705122   5 H  s         
+    31      0.656194   6 C  px               37     -0.655860   8 H  s         
+    35     -0.602129   7 H  s                30      0.413293   6 C  s         
+    27     -0.407389   6 C  px                6     -0.390579   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.144761D+00
+              MO Center= -6.2D-01,  3.7D-01, -4.1D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.863412  12 H  s                47     -0.834089  10 C  py        
+     8     -0.763162   1 C  py               24     -0.737313   5 H  s         
+    46     -0.640681  10 C  px                6      0.572393   1 C  s         
+    45     -0.536204  10 C  s                50      0.534292  11 H  s         
+    49     -0.509720  11 H  s                38     -0.502033   9 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.161420D+00
+              MO Center=  1.9D-01, -2.4D-01,  2.1D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.704305   2 C  px               30     -1.636402   6 C  s         
+    31      1.403366   6 C  px               17     -1.358860   2 C  py        
+    18      1.289916   2 C  pz               35     -0.737497   7 H  s         
+    45      0.726992  10 C  s                15      0.719924   2 C  s         
+    37     -0.704749   8 H  s                32     -0.674852   6 C  py        
+
+ Vector   48  Occ=0.000000D+00  E= 1.424391D+00
+              MO Center=  4.9D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.303068   6 C  s                26     -1.253613   6 C  s         
+    11     -0.930716   2 C  s                15      0.870957   2 C  s         
+    16     -0.811393   2 C  px               37     -0.609372   8 H  s         
+    35     -0.589566   7 H  s                 2     -0.537365   1 C  s         
+    41     -0.539999  10 C  s                45      0.525122  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.513103D+00
+              MO Center=  6.5D-01, -4.3D-01,  4.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.028817   2 C  py               32     -2.239822   6 C  py        
+    16      2.173246   2 C  px               45     -1.443719  10 C  s         
+    31     -1.405255   6 C  px               18     -1.318571   2 C  pz        
+     6      1.266741   1 C  s                33      1.010818   6 C  pz        
+     7      0.830350   1 C  px               35     -0.790078   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742674D+00
+              MO Center=  4.5D-01, -2.4D-01,  1.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.663346   6 C  s                 6     -2.029652   1 C  s         
+    45     -1.825638  10 C  s                16     -1.765204   2 C  px        
+    15     -1.716756   2 C  s                26     -1.299879   6 C  s         
+    41      0.973640  10 C  s                 2      0.940892   1 C  s         
+    31     -0.865355   6 C  px               11      0.693805   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.911944D+00
+              MO Center=  6.7D-02, -7.1D-02,  3.2D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.973135   2 C  s                45     -2.750699  10 C  s         
+     6     -2.527247   1 C  s                30     -2.242299   6 C  s         
+    11     -1.636155   2 C  s                41      0.977948  10 C  s         
+     2      0.903844   1 C  s                 7     -0.597669   1 C  px        
+    31      0.598708   6 C  px               26      0.502795   6 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.036170D+00
+              MO Center= -5.4D-01,  1.3D-01, -2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.082086   1 C  s                45     -3.919578  10 C  s         
+    17      2.163321   2 C  py               16      1.608516   2 C  px        
+     2     -1.521119   1 C  s                41      1.467740  10 C  s         
+    18     -0.925601   2 C  pz               32     -0.870185   6 C  py        
+     7      0.763065   1 C  px               47      0.721717  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16009141 y =  -0.23467566 z =   0.10183409
+
+ moments of inertia (a.u.)
+ ------------------
+         214.688293329694         -22.690312831255         -23.600605062459
+         -22.690312831255         252.716406506364          78.118066510515
+         -23.600605062459          78.118066510515         342.938250568821
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.156897     -2.069075     -2.069075      3.981252
+     1   0 1 0      0.051576      3.531577      3.531577     -7.011577
+     1   0 0 1     -0.118398     -1.297243     -1.297243      2.476087
+
+     2   2 0 0    -19.137992    -71.579839    -71.579839    124.021686
+     2   1 1 0      0.270648     -6.993392     -6.993392     14.257433
+     2   1 0 1      0.129267     -7.148755     -7.148755     14.426777
+     2   0 2 0    -19.421340    -60.773957    -60.773957    102.126573
+     2   0 1 1     -0.721994     24.499032     24.499032    -49.720059
+     2   0 0 2    -20.479121    -31.870356    -31.870356     43.261590
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.267646  -1.559533   0.366973   -0.003637  -0.001028  -0.000031
+   2 C       0.314746  -0.294775   0.247144    0.000826   0.001268   0.002630
+   3 H      -2.900942  -2.037637  -1.559880   -0.000468  -0.000091  -0.002673
+   4 H      -3.677567  -0.261838   1.174740   -0.001228   0.002148  -0.000341
+   5 H      -2.187753  -3.292518   1.494600    0.001833  -0.000727   0.000245
+   6 C       2.422572  -1.312662   1.193538    0.001890  -0.001139   0.001129
+   7 H       2.418991  -3.118851   2.178460   -0.000691  -0.002555   0.000375
+   8 H       4.227948  -0.355517   0.937985    0.001056   0.003019  -0.002926
+   9 H      -0.106643   1.669715  -3.235140    0.000607  -0.004996   0.000402
+  10 C       0.363975   2.143951  -1.267828   -0.001224   0.001883  -0.002235
+  11 H      -1.036671   3.502408  -0.545748   -0.001248   0.001781   0.002222
+  12 H       2.242014   3.020777  -1.207896    0.002284   0.000436   0.001203
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   5 energy=       -156.372336
+ string: running bead                     6
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     91.2
+   Time prior to 1st pass:     91.2
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3725096405 -2.75D+02  3.27D-04  2.57D-04    91.2
+ d= 0,ls=0.0,diis     2   -156.3725478706 -3.82D-05  1.41D-04  3.29D-05    91.3
+ d= 0,ls=0.0,diis     3   -156.3725494461 -1.58D-06  6.34D-05  2.14D-05    91.3
+ d= 0,ls=0.0,diis     4   -156.3725520937 -2.65D-06  1.08D-05  3.24D-07    91.3
+ d= 0,ls=0.0,diis     5   -156.3725521287 -3.50D-08  3.43D-06  6.39D-08    91.4
+
+
+         Total DFT energy =     -156.372552128707
+      One electron energy =     -444.149237313241
+           Coulomb energy =      193.334442021418
+    Exchange-Corr. energy =      -24.575519905625
+ Nuclear repulsion energy =      119.017763068740
+
+ Numeric. integr. density =       32.000014072722
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.013033D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.2D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985481   2 C  s                11      0.109929   2 C  s         
+    15     -0.094511   2 C  s                30      0.032920   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011466D+01
+              MO Center= -1.1D+00, -7.1D-01,  1.4D-01, r^2= 4.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.956204   1 C  s                40     -0.241896  10 C  s         
+     2      0.109648   1 C  s                 6     -0.093291   1 C  s         
+    45      0.030928  10 C  s                41     -0.029838  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011357D+01
+              MO Center=  1.1D-01,  1.0D+00, -6.2D-01, r^2= 4.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.955897  10 C  s                 1      0.240715   1 C  s         
+    41      0.108500  10 C  s                45     -0.089107  10 C  s         
+     2      0.025238   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010266D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985106   6 C  s                26      0.106427   6 C  s         
+    30     -0.080929   6 C  s                15      0.025494   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.018367D-01
+              MO Center=  1.2D-01, -1.3D-01,  6.1D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.330923   2 C  s                45      0.241457  10 C  s         
+     6      0.237412   1 C  s                30      0.200954   6 C  s         
+    11      0.171200   2 C  s                10     -0.161656   2 C  s         
+    26      0.113568   6 C  s                25     -0.102986   6 C  s         
+    40     -0.100513  10 C  s                41      0.099769  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.888223D-01
+              MO Center= -5.2D-01,  8.0D-03, -1.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.489831   1 C  s                45     -0.432473  10 C  s         
+     1     -0.160319   1 C  s                 2      0.151524   1 C  s         
+    40      0.141244  10 C  s                41     -0.133012  10 C  s         
+    13     -0.101948   2 C  py               23      0.097672   5 H  s         
+    12     -0.090933   2 C  px               19      0.090372   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.780168D-01
+              MO Center=  4.5D-01, -1.6D-01,  1.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.416016   6 C  s                45     -0.334509  10 C  s         
+     6     -0.247236   1 C  s                26      0.172048   6 C  s         
+    25     -0.163225   6 C  s                12      0.155139   2 C  px        
+    40      0.109019  10 C  s                41     -0.104478  10 C  s         
+    34      0.095060   7 H  s                36      0.092914   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.178177D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.468836   2 C  s                30     -0.283691   6 C  s         
+    45     -0.188061  10 C  s                 6     -0.186555   1 C  s         
+    27     -0.178623   6 C  px                3      0.140478   1 C  px        
+    11      0.139000   2 C  s                43     -0.138558  10 C  py        
+    10     -0.135136   2 C  s                34     -0.126901   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.511240D-01
+              MO Center=  4.8D-01, -3.1D-01,  2.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.224707   6 C  py                3     -0.169663   1 C  px        
+    34     -0.154805   7 H  s                13      0.148972   2 C  py        
+    32      0.145040   6 C  py               36      0.138275   8 H  s         
+    27      0.128214   6 C  px               12      0.126809   2 C  px        
+    42      0.127260  10 C  px               35     -0.124675   7 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.421636D-01
+              MO Center=  1.3D-01, -1.9D-01,  1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.199683   1 C  py               27      0.188877   6 C  px        
+    42     -0.182703  10 C  px               12     -0.176636   2 C  px        
+    23     -0.156902   5 H  s                51     -0.147923  12 H  s         
+     8      0.143239   1 C  py               46     -0.134891  10 C  px        
+    30      0.130213   6 C  s                24     -0.122927   5 H  s         
+
+ Vector   11  Occ=2.000000D+00  E=-4.305419D-01
+              MO Center= -5.4D-01,  2.3D-01, -3.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.215592  10 C  pz                5      0.200421   1 C  pz        
+    48      0.158792  10 C  pz               38     -0.148314   9 H  s         
+     9      0.147199   1 C  pz               39     -0.135962   9 H  s         
+    49      0.135321  11 H  s                19     -0.134383   3 H  s         
+    43      0.134701  10 C  py               21      0.131523   4 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.847896D-01
+              MO Center= -7.7D-01,  1.9D-01, -3.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.248662   1 C  pz               44     -0.224349  10 C  pz        
+     9      0.198887   1 C  pz               48     -0.179157  10 C  pz        
+    19     -0.171729   3 H  s                38      0.164097   9 H  s         
+    21      0.158204   4 H  s                20     -0.157153   3 H  s         
+    49     -0.150073  11 H  s                39      0.147315   9 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.698639D-01
+              MO Center= -8.2D-02, -2.9D-01,  1.4D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.212982  10 C  px                4      0.200789   1 C  py        
+    23     -0.184905   5 H  s                24     -0.174285   5 H  s         
+    46      0.165540  10 C  px                8      0.160083   1 C  py        
+    51      0.152974  12 H  s                27     -0.146530   6 C  px        
+    52      0.144085  12 H  s                 5     -0.141908   1 C  pz        
+
+ Vector   14  Occ=2.000000D+00  E=-3.643734D-01
+              MO Center=  7.4D-02,  1.9D-01, -1.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.233068   2 C  px               42     -0.215758  10 C  px        
+    27     -0.191978   6 C  px                3     -0.190396   1 C  px        
+    46     -0.182299  10 C  px                7     -0.147112   1 C  px        
+    16      0.146050   2 C  px               51     -0.133289  12 H  s         
+    50      0.129896  11 H  s                52     -0.127540  12 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.322565D-01
+              MO Center=  2.5D-01, -2.0D-01,  1.3D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.234256   2 C  py               43     -0.219950  10 C  py        
+     3     -0.200923   1 C  px               47     -0.172272  10 C  py        
+    17      0.162995   2 C  py                4     -0.156120   1 C  py        
+     7     -0.155626   1 C  px               12      0.154237   2 C  px        
+    35      0.150516   7 H  s                37     -0.148472   8 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.416190D-01
+              MO Center=  6.0D-01, -3.7D-01,  3.1D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.329315   6 C  pz               29      0.303488   6 C  pz        
+    18      0.270729   2 C  pz               14      0.264118   2 C  pz        
+    32      0.182498   6 C  py               28      0.169491   6 C  py        
+    13      0.153927   2 C  py               17      0.151839   2 C  py        
+    39      0.126855   9 H  s                20      0.125436   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.542223D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.8D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.551727   6 C  pz               18      0.522016   2 C  pz        
+    14      0.320803   2 C  pz               17      0.311128   2 C  py        
+    32     -0.310988   6 C  py               29     -0.294563   6 C  pz        
+    20      0.292643   3 H  s                39      0.283147   9 H  s         
+    22     -0.232807   4 H  s                50     -0.224300  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.175852D-01
+              MO Center= -1.7D-01,  3.8D-02, -1.1D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.227215   1 C  s                45      1.206702  10 C  s         
+    52     -0.685464  12 H  s                24     -0.664024   5 H  s         
+    30      0.664848   6 C  s                22     -0.636447   4 H  s         
+    50     -0.622235  11 H  s                20     -0.612769   3 H  s         
+    39     -0.604311   9 H  s                37     -0.548986   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.562123D-01
+              MO Center= -9.2D-02,  2.2D-01, -1.7D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.827495  12 H  s                46      0.810073  10 C  px        
+    50      0.698523  11 H  s                24     -0.687088   5 H  s         
+    39      0.659152   9 H  s                22      0.646649   4 H  s         
+    37     -0.594045   8 H  s                20      0.585674   3 H  s         
+     8     -0.468854   1 C  py               30      0.454695   6 C  s         
+
+ Vector   20  Occ=0.000000D+00  E= 1.652785D-01
+              MO Center=  5.1D-01, -6.0D-01,  4.3D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.049977   7 H  s                37     -0.865224   8 H  s         
+    32      0.680578   6 C  py               24      0.645202   5 H  s         
+     8      0.560859   1 C  py                6      0.475303   1 C  s         
+    45     -0.447535  10 C  s                52     -0.423033  12 H  s         
+    22     -0.396049   4 H  s                20     -0.386016   3 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.824041D-01
+              MO Center= -6.6D-01,  1.1D-01, -3.0D-01, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.705470   1 C  s                45     -1.589981  10 C  s         
+    24     -0.846519   5 H  s                20     -0.796699   3 H  s         
+    39      0.781100   9 H  s                50      0.754148  11 H  s         
+    22     -0.742177   4 H  s                52      0.714145  12 H  s         
+     7     -0.279332   1 C  px               47     -0.269820  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.910893D-01
+              MO Center=  3.4D-01, -2.3D-01, -4.2D-02, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.333131   6 C  s                37     -0.814449   8 H  s         
+    35     -0.787405   7 H  s                39      0.765252   9 H  s         
+    45     -0.725363  10 C  s                20      0.589261   3 H  s         
+    22     -0.582292   4 H  s                52      0.583086  12 H  s         
+    24      0.552464   5 H  s                50     -0.505969  11 H  s         
+
+ Vector   23  Occ=0.000000D+00  E= 1.971135D-01
+              MO Center= -1.4D-01, -1.6D-01,  1.5D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.211877   6 C  s                 9     -0.789509   1 C  pz        
+    22      0.793185   4 H  s                20     -0.779885   3 H  s         
+    35     -0.750168   7 H  s                50      0.691573  11 H  s         
+    37     -0.638206   8 H  s                45     -0.586068  10 C  s         
+    48     -0.584395  10 C  pz               39     -0.530650   9 H  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.045765D-01
+              MO Center= -8.4D-01,  4.3D-01, -5.3D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.039977   9 H  s                50      1.043705  11 H  s         
+    20      0.954876   3 H  s                22     -0.911307   4 H  s         
+    48     -0.823520  10 C  pz                9      0.746699   1 C  pz        
+    47     -0.536668  10 C  py                8      0.431785   1 C  py        
+    44     -0.209888  10 C  pz                7     -0.201968   1 C  px        
+
+ Vector   25  Occ=0.000000D+00  E= 2.342169D-01
+              MO Center=  2.4D-01, -1.0D-01,  1.1D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.068132  12 H  s                24      1.029815   5 H  s         
+    46      0.857299  10 C  px               37      0.734345   8 H  s         
+    35     -0.717120   7 H  s                 8      0.640984   1 C  py        
+    22     -0.558664   4 H  s                50      0.504573  11 H  s         
+     9     -0.462686   1 C  pz               32     -0.463201   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.466681D-01
+              MO Center= -2.6D-01, -1.7D-02, -1.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.779881   2 C  s                 6     -1.118248   1 C  s         
+    45     -1.038503  10 C  s                 7     -0.954189   1 C  px        
+    47      0.913359  10 C  py               30     -0.683467   6 C  s         
+    16     -0.608405   2 C  px                8     -0.535249   1 C  py        
+    48     -0.451554  10 C  pz               18     -0.334803   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.415460D-01
+              MO Center=  3.0D-01, -1.8D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.754316   2 C  py                7      1.250583   1 C  px        
+    16      1.248042   2 C  px               32     -1.160936   6 C  py        
+    37      1.129945   8 H  s                45     -1.105135  10 C  s         
+    35     -1.093572   7 H  s                47      1.086375  10 C  py        
+     6      1.075656   1 C  s                18     -0.779508   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.325990D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.853533   6 C  s                16     -2.535117   2 C  px        
+    31     -2.365432   6 C  px               15     -2.320493   2 C  s         
+    17      1.192372   2 C  py               18     -1.190797   2 C  pz        
+    32      1.153822   6 C  py               33     -1.071656   6 C  pz        
+     8     -0.828583   1 C  py               46      0.795720  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.505603D-01
+              MO Center= -3.7D-01,  7.5D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.617060  10 C  px                8      0.577407   1 C  py        
+    42      0.468269  10 C  px                4     -0.447354   1 C  py        
+     9     -0.373336   1 C  pz               23      0.366354   5 H  s         
+    51      0.351764  12 H  s                27     -0.314203   6 C  px        
+    47     -0.282892  10 C  py                5      0.273905   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.938094D-01
+              MO Center= -3.5D-01, -4.6D-01,  1.3D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.073335   1 C  px                3     -0.689233   1 C  px        
+    32     -0.608249   6 C  py               16      0.563971   2 C  px        
+    46     -0.451120  10 C  px               31     -0.414619   6 C  px        
+    47      0.401914  10 C  py               48     -0.381322  10 C  pz        
+     6      0.324916   1 C  s                34     -0.293466   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.022616D-01
+              MO Center=  3.5D-01, -8.3D-02,  2.1D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.774245  10 C  py               29     -0.586813   6 C  pz        
+     9      0.547137   1 C  pz               33      0.507478   6 C  pz        
+    43     -0.454963  10 C  py               14     -0.388915   2 C  pz        
+    16     -0.390299   2 C  px               17      0.334588   2 C  py        
+    15      0.318080   2 C  s                49     -0.270623  11 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.098185D-01
+              MO Center=  1.7D-01,  2.2D-01, -5.3D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.710268  10 C  pz               47     -0.706189  10 C  py        
+    16      0.691097   2 C  px               15     -0.650558   2 C  s         
+     8      0.600490   1 C  py               43      0.484515  10 C  py        
+     7      0.478091   1 C  px               44     -0.473269  10 C  pz        
+    18      0.448616   2 C  pz               30     -0.415690   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.689213D-01
+              MO Center= -3.7D-01,  8.8D-02, -1.2D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.891750  10 C  pz                9      0.855271   1 C  pz        
+     8      0.562013   1 C  py               44      0.535915  10 C  pz        
+    47     -0.531373  10 C  py                5     -0.506519   1 C  pz        
+    19      0.337194   3 H  s                 4     -0.329481   1 C  py        
+    38     -0.329048   9 H  s                21     -0.315197   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.129744D-01
+              MO Center=  7.1D-01, -3.6D-01,  3.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.810222   6 C  pz               29     -0.704192   6 C  pz        
+    32      0.501276   6 C  py               28     -0.439391   6 C  py        
+    14      0.388188   2 C  pz               17     -0.385945   2 C  py        
+    18     -0.385419   2 C  pz               48     -0.296953  10 C  pz        
+    16      0.270531   2 C  px               13      0.266516   2 C  py        
+
+ Vector   35  Occ=0.000000D+00  E= 8.387107D-01
+              MO Center=  1.7D-01, -1.8D-01,  1.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.956415   2 C  py               47      0.732480  10 C  py        
+    13     -0.642382   2 C  py               16      0.634952   2 C  px        
+     7      0.547330   1 C  px                8      0.489148   1 C  py        
+    48     -0.474503  10 C  pz               34      0.447924   7 H  s         
+    23      0.373322   5 H  s                18     -0.370770   2 C  pz        
+
+ Vector   36  Occ=0.000000D+00  E= 8.474310D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.664972   8 H  s                31     -0.583722   6 C  px        
+     7     -0.570998   1 C  px               12      0.519796   2 C  px        
+    30     -0.518100   6 C  s                34      0.516972   7 H  s         
+    27      0.466803   6 C  px               46     -0.382628  10 C  px        
+    17     -0.327100   2 C  py               33     -0.287628   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.953617D-01
+              MO Center= -7.6D-02, -5.3D-02,  3.6D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.499735   2 C  px               18      1.293987   2 C  pz        
+    30     -1.281446   6 C  s                46     -0.941797  10 C  px        
+     9     -0.932846   1 C  pz               45      0.749415  10 C  s         
+     6      0.726333   1 C  s                 8      0.537342   1 C  py        
+    17     -0.539734   2 C  py               24      0.537585   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.297519D-01
+              MO Center= -1.5D-01, -1.4D-02, -8.9D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.073393  10 C  pz                8      1.026955   1 C  py        
+     9      0.946927   1 C  pz               17     -0.935320   2 C  py        
+    16      0.899515   2 C  px               18     -0.844636   2 C  pz        
+    47      0.738431  10 C  py               46     -0.686008  10 C  px        
+    50     -0.657247  11 H  s                22     -0.648165   4 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.681295D-01
+              MO Center= -6.0D-01,  1.6D-01, -3.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.989924   2 C  px               30     -0.815831   6 C  s         
+    18      0.579781   2 C  pz               46     -0.514126  10 C  px        
+    19      0.496915   3 H  s                38      0.489556   9 H  s         
+    21      0.479188   4 H  s                17     -0.475973   2 C  py        
+    49      0.477634  11 H  s                 8      0.471884   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.908055D-01
+              MO Center=  1.3D-01, -8.4D-02,  6.5D-03, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.328165  10 C  px               17     -1.047455   2 C  py        
+     8      0.886604   1 C  py               16     -0.786398   2 C  px        
+    52     -0.786624  12 H  s                24      0.748130   5 H  s         
+     9     -0.735901   1 C  pz                6     -0.707202   1 C  s         
+    37     -0.694959   8 H  s                35      0.689554   7 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.041625D+00
+              MO Center= -7.0D-01,  1.3D-01, -3.5D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.759150   3 H  s                18      0.704936   2 C  pz        
+    19     -0.616436   3 H  s                50     -0.610242  11 H  s         
+    39      0.577497   9 H  s                22     -0.544610   4 H  s         
+    38     -0.533221   9 H  s                49      0.533580  11 H  s         
+    21      0.530004   4 H  s                33     -0.407645   6 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.051138D+00
+              MO Center=  8.4D-01, -5.2D-01,  4.9D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.460630   6 C  py               35      1.289907   7 H  s         
+    37     -1.264083   8 H  s                31      0.915426   6 C  px        
+    46     -0.771484  10 C  px               28     -0.727495   6 C  py        
+    22      0.606270   4 H  s                33     -0.592459   6 C  pz        
+     8     -0.577609   1 C  py               52      0.484083  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.078060D+00
+              MO Center= -8.8D-01,  4.0D-01, -6.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.045627   9 H  s                20      0.975829   3 H  s         
+    50      0.917364  11 H  s                22     -0.867464   4 H  s         
+    38      0.657834   9 H  s                 9      0.579656   1 C  pz        
+    19     -0.579854   3 H  s                49     -0.565417  11 H  s         
+    48     -0.557868  10 C  pz               21      0.519404   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.087335D+00
+              MO Center= -1.5D-01, -1.7D-01,  9.6D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.823025   5 H  s                51     -0.732747  12 H  s         
+    24     -0.659333   5 H  s                52      0.548184  12 H  s         
+    17     -0.521537   2 C  py               32     -0.513188   6 C  py        
+    16     -0.463136   2 C  px               46      0.423366  10 C  px        
+    31     -0.412280   6 C  px                7     -0.397462   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.109408D+00
+              MO Center=  3.5D-01, -1.4D-01,  1.2D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.941332   5 H  s                52      0.940397  12 H  s         
+    51     -0.792433  12 H  s                23     -0.721992   5 H  s         
+    31      0.656306   6 C  px               37     -0.653410   8 H  s         
+    35     -0.597336   7 H  s                27     -0.406967   6 C  px        
+    30      0.408641   6 C  s                 6     -0.373777   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.143983D+00
+              MO Center= -6.4D-01,  3.5D-01, -4.0D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.853195  12 H  s                47     -0.811285  10 C  py        
+     8     -0.773996   1 C  py               24     -0.750724   5 H  s         
+    46     -0.644318  10 C  px                6      0.570352   1 C  s         
+    45     -0.539738  10 C  s                50      0.519196  11 H  s         
+    49     -0.504404  11 H  s                38     -0.501433   9 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.161382D+00
+              MO Center=  2.1D-01, -2.4D-01,  2.0D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.707444   2 C  px               30     -1.637111   6 C  s         
+    31      1.406295   6 C  px               17     -1.353288   2 C  py        
+    18      1.307674   2 C  pz               35     -0.742805   7 H  s         
+    15      0.724615   2 C  s                45      0.718494  10 C  s         
+    37     -0.714065   8 H  s                32     -0.677464   6 C  py        
+
+ Vector   48  Occ=0.000000D+00  E= 1.423849D+00
+              MO Center=  4.9D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.300414   6 C  s                26     -1.252470   6 C  s         
+    11     -0.931729   2 C  s                15      0.871939   2 C  s         
+    16     -0.807637   2 C  px               37     -0.607497   8 H  s         
+    35     -0.591242   7 H  s                 2     -0.537136   1 C  s         
+    41     -0.539564  10 C  s                45      0.520403  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.514304D+00
+              MO Center=  6.5D-01, -4.3D-01,  3.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.030258   2 C  py               32     -2.229498   6 C  py        
+    16      2.167134   2 C  px               31     -1.423511   6 C  px        
+    45     -1.421427  10 C  s                18     -1.326989   2 C  pz        
+     6      1.272158   1 C  s                33      1.007513   6 C  pz        
+     7      0.835984   1 C  px               35     -0.782502   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.741967D+00
+              MO Center=  4.4D-01, -2.5D-01,  1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.670564   6 C  s                 6     -2.008153   1 C  s         
+    45     -1.839228  10 C  s                16     -1.743400   2 C  px        
+    15     -1.723003   2 C  s                26     -1.302274   6 C  s         
+    41      0.970207  10 C  s                 2      0.940878   1 C  s         
+    31     -0.880202   6 C  px               11      0.695938   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.912630D+00
+              MO Center=  6.0D-02, -8.2D-02,  3.0D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.966965   2 C  s                45     -2.722727  10 C  s         
+     6     -2.559848   1 C  s                30     -2.238000   6 C  s         
+    11     -1.633835   2 C  s                41      0.969537  10 C  s         
+     2      0.918114   1 C  s                 7     -0.602688   1 C  px        
+    31      0.601089   6 C  px               26      0.501748   6 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.036222D+00
+              MO Center= -5.3D-01,  1.4D-01, -2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.064898   1 C  s                45     -3.947898  10 C  s         
+    17      2.179995   2 C  py               16      1.608935   2 C  px        
+     2     -1.512941   1 C  s                41      1.474407  10 C  s         
+    18     -0.940972   2 C  pz               32     -0.878516   6 C  py        
+     7      0.762513   1 C  px               47      0.727991  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16089854 y =  -0.23510350 z =   0.09666454
+
+ moments of inertia (a.u.)
+ ------------------
+         215.303234169036         -22.763560853974         -23.692868295297
+         -22.763560853974         252.910278330169          78.494466355135
+         -23.692868295297          78.494466355135         342.918495281245
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.158095     -2.077436     -2.077436      3.996778
+     1   0 1 0      0.056053      3.533484      3.533484     -7.010915
+     1   0 0 1     -0.110600     -1.229553     -1.229553      2.348505
+
+     2   2 0 0    -19.141904    -71.512905    -71.512905    123.883907
+     2   1 1 0      0.276988     -7.015588     -7.015588     14.308163
+     2   1 0 1      0.145592     -7.171669     -7.171669     14.488930
+     2   0 2 0    -19.435740    -60.837873    -60.837873    102.240006
+     2   0 1 1     -0.732304     24.600816     24.600816    -49.933936
+     2   0 0 2    -20.459924    -31.993943    -31.993943     43.527962
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.265607  -1.561448   0.365139   -0.003769  -0.001162   0.000046
+   2 C       0.318814  -0.299676   0.230245    0.001162   0.001080   0.002348
+   3 H      -2.922220  -2.024379  -1.557408   -0.000518  -0.000106  -0.002693
+   4 H      -3.661558  -0.265383   1.200274   -0.001148   0.002197  -0.000126
+   5 H      -2.178021  -3.302068   1.481338    0.001781  -0.000867   0.000365
+   6 C       2.421657  -1.312088   1.194145    0.001973  -0.001180   0.001217
+   7 H       2.406889  -3.112156   2.190894   -0.000864  -0.002597   0.000530
+   8 H       4.230039  -0.356678   0.952867    0.001199   0.003016  -0.002643
+   9 H      -0.150925   1.700442  -3.240271    0.000292  -0.004451  -0.000057
+  10 C       0.363755   2.146052  -1.276786   -0.001285   0.002168  -0.002623
+  11 H      -1.011533   3.509631  -0.514557   -0.001444   0.001639   0.002352
+  12 H       2.252394   3.002639  -1.241088    0.002620   0.000263   0.001284
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   6 energy=       -156.372552
+ string: running bead                     7
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     91.6
+   Time prior to 1st pass:     91.6
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3727428422 -2.75D+02  2.74D-04  1.77D-04    91.7
+ d= 0,ls=0.0,diis     2   -156.3727677454 -2.49D-05  1.23D-04  2.75D-05    91.7
+ d= 0,ls=0.0,diis     3   -156.3727692972 -1.55D-06  5.53D-05  1.57D-05    91.8
+ d= 0,ls=0.0,diis     4   -156.3727712207 -1.92D-06  1.05D-05  4.13D-07    91.8
+ d= 0,ls=0.0,diis     5   -156.3727712720 -5.13D-08  2.33D-06  2.73D-08    91.8
+
+
+         Total DFT energy =     -156.372771271991
+      One electron energy =     -444.117920733599
+           Coulomb energy =      193.318862721232
+    Exchange-Corr. energy =      -24.575780903127
+ Nuclear repulsion energy =      119.002067643503
+
+ Numeric. integr. density =       32.000010543298
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.013041D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.1D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985486   2 C  s                11      0.109914   2 C  s         
+    15     -0.094464   2 C  s                30      0.032938   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011451D+01
+              MO Center= -1.1D+00, -6.4D-01,  1.1D-01, r^2= 6.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.937629   1 C  s                40     -0.306312  10 C  s         
+     2      0.107670   1 C  s                 6     -0.092007   1 C  s         
+    41     -0.037127  10 C  s                45      0.036863  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011364D+01
+              MO Center=  6.0D-02,  9.5D-01, -6.0D-01, r^2= 6.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.937246  10 C  s                 1      0.305162   1 C  s         
+    41      0.106224  10 C  s                45     -0.086873  10 C  s         
+     2      0.032645   1 C  s                10      0.025468   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010266D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985105   6 C  s                26      0.106424   6 C  s         
+    30     -0.080927   6 C  s                15      0.025475   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.017120D-01
+              MO Center=  1.2D-01, -1.3D-01,  5.9D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.330927   2 C  s                45      0.241105  10 C  s         
+     6      0.237807   1 C  s                30      0.201182   6 C  s         
+    11      0.171280   2 C  s                10     -0.161666   2 C  s         
+    26      0.113717   6 C  s                25     -0.103123   6 C  s         
+    40     -0.100247  10 C  s                41      0.099489  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.888860D-01
+              MO Center= -5.1D-01,  3.1D-02, -1.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.484668   1 C  s                45     -0.438748  10 C  s         
+     1     -0.158645   1 C  s                 2      0.149932   1 C  s         
+    40      0.143355  10 C  s                41     -0.135085  10 C  s         
+    13     -0.103553   2 C  py               23      0.096881   5 H  s         
+    19      0.089287   3 H  s                21      0.089166   4 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.780265D-01
+              MO Center=  4.4D-01, -1.8D-01,  1.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.416329   6 C  s                45     -0.326600  10 C  s         
+     6     -0.256755   1 C  s                26      0.172204   6 C  s         
+    25     -0.163352   6 C  s                12      0.156447   2 C  px        
+    40      0.106505  10 C  s                41     -0.102142  10 C  s         
+    34      0.094967   7 H  s                36      0.093276   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.180284D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.468316   2 C  s                30     -0.283717   6 C  s         
+    45     -0.187676  10 C  s                 6     -0.186262   1 C  s         
+    27     -0.178348   6 C  px                3      0.140116   1 C  px        
+    11      0.139054   2 C  s                43     -0.138536  10 C  py        
+    10     -0.135125   2 C  s                34     -0.126821   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.511543D-01
+              MO Center=  4.7D-01, -3.0D-01,  2.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.222846   6 C  py                3     -0.169967   1 C  px        
+    34     -0.153347   7 H  s                13      0.150741   2 C  py        
+    32      0.143940   6 C  py               36      0.139271   8 H  s         
+    27      0.131596   6 C  px               42      0.125665  10 C  px        
+    12      0.124442   2 C  px               35     -0.123640   7 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.421628D-01
+              MO Center=  1.4D-01, -1.9D-01,  1.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.199345   1 C  py               27      0.187206   6 C  px        
+    42     -0.184985  10 C  px               12     -0.179121   2 C  px        
+    23     -0.156213   5 H  s                51     -0.148604  12 H  s         
+     8      0.142959   1 C  py               46     -0.136523  10 C  px        
+    30      0.129624   6 C  s                24     -0.122252   5 H  s         
+
+ Vector   11  Occ=2.000000D+00  E=-4.303222D-01
+              MO Center= -5.5D-01,  2.3D-01, -3.2D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.215424  10 C  pz                5      0.202971   1 C  pz        
+    48      0.158742  10 C  pz                9      0.149188   1 C  pz        
+    38     -0.145956   9 H  s                49      0.136464  11 H  s         
+    19     -0.134774   3 H  s                39     -0.134005   9 H  s         
+    21      0.132655   4 H  s                43      0.133280  10 C  py        
+
+ Vector   12  Occ=2.000000D+00  E=-3.847611D-01
+              MO Center= -7.7D-01,  2.0D-01, -3.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.246164   1 C  pz               44     -0.227371  10 C  pz        
+     9      0.196888   1 C  pz               48     -0.181705  10 C  pz        
+    19     -0.169274   3 H  s                38      0.163450   9 H  s         
+    21      0.159745   4 H  s                20     -0.154669   3 H  s         
+    49     -0.152526  11 H  s                39      0.147072   9 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.697976D-01
+              MO Center= -5.3D-02, -2.5D-01,  1.2D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.219597  10 C  px                4      0.199755   1 C  py        
+    23     -0.183189   5 H  s                24     -0.172735   5 H  s         
+    46      0.171152  10 C  px                8      0.158940   1 C  py        
+    51      0.157590  12 H  s                52      0.148538  12 H  s         
+     5     -0.140675   1 C  pz               28     -0.140587   6 C  py        
+
+ Vector   14  Occ=2.000000D+00  E=-3.644564D-01
+              MO Center=  4.6D-02,  1.4D-01, -1.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.232923   2 C  px               42     -0.208374  10 C  px        
+    27     -0.195197   6 C  px                3     -0.193556   1 C  px        
+    46     -0.176479  10 C  px                7     -0.149688   1 C  px        
+    16      0.146069   2 C  px               51     -0.127476  12 H  s         
+    50      0.125507  11 H  s                52     -0.121697  12 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.324027D-01
+              MO Center=  2.5D-01, -2.0D-01,  1.3D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.233085   2 C  py               43     -0.221123  10 C  py        
+     3     -0.202292   1 C  px               47     -0.173319  10 C  py        
+    17      0.162256   2 C  py                7     -0.156549   1 C  px        
+    12      0.155421   2 C  px                4     -0.154641   1 C  py        
+    35      0.150488   7 H  s                37     -0.148928   8 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.416974D-01
+              MO Center=  6.0D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.327299   6 C  pz               29      0.301765   6 C  pz        
+    18      0.269100   2 C  pz               14      0.263730   2 C  pz        
+    32      0.184694   6 C  py               28      0.171232   6 C  py        
+    13      0.154642   2 C  py               17      0.153351   2 C  py        
+    39      0.126076   9 H  s                20      0.125023   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.552932D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.549564   6 C  pz               18      0.522607   2 C  pz        
+    14      0.320208   2 C  pz               32     -0.314105   6 C  py        
+    17      0.311530   2 C  py               29     -0.293941   6 C  pz        
+    20      0.284193   3 H  s                39      0.276470   9 H  s         
+    22     -0.239780   4 H  s                50     -0.233126  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.177682D-01
+              MO Center= -1.7D-01,  3.2D-02, -1.1D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.225941   1 C  s                45      1.210524  10 C  s         
+    52     -0.687596  12 H  s                24     -0.668650   5 H  s         
+    30      0.666227   6 C  s                22     -0.631027   4 H  s         
+    50     -0.620114  11 H  s                20     -0.613802   3 H  s         
+    39     -0.606483   9 H  s                37     -0.545660   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.563251D-01
+              MO Center= -1.2D-01,  2.0D-01, -1.7D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.818817  12 H  s                46      0.808630  10 C  px        
+    24     -0.697901   5 H  s                50      0.693070  11 H  s         
+    39      0.663747   9 H  s                22      0.645673   4 H  s         
+    20      0.601707   3 H  s                37     -0.575541   8 H  s         
+     8     -0.478876   1 C  py               30      0.450441   6 C  s         
+
+ Vector   20  Occ=0.000000D+00  E= 1.651470D-01
+              MO Center=  5.3D-01, -5.7D-01,  4.1D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.035557   7 H  s                37     -0.881805   8 H  s         
+    32      0.675194   6 C  py               24      0.629869   5 H  s         
+     8      0.552945   1 C  py                6      0.478694   1 C  s         
+    45     -0.455214  10 C  s                52     -0.438888  12 H  s         
+    22     -0.388266   4 H  s                20     -0.384411   3 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.823773D-01
+              MO Center= -6.5D-01,  1.3D-01, -3.0D-01, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.695576   1 C  s                45     -1.601509  10 C  s         
+    24     -0.836070   5 H  s                20     -0.786881   3 H  s         
+    39      0.778599   9 H  s                50      0.756923  11 H  s         
+    22     -0.751933   4 H  s                52      0.729184  12 H  s         
+     7     -0.285300   1 C  px               47     -0.276760  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.920657D-01
+              MO Center=  4.2D-01, -2.8D-01,  1.7D-02, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.401528   6 C  s                37     -0.842368   8 H  s         
+    35     -0.828724   7 H  s                45     -0.724654  10 C  s         
+    39      0.719505   9 H  s                52      0.599443  12 H  s         
+    24      0.577654   5 H  s                20      0.571467   3 H  s         
+     6     -0.537060   1 C  s                22     -0.537578   4 H  s         
+
+ Vector   23  Occ=0.000000D+00  E= 1.966034D-01
+              MO Center= -2.0D-01, -8.8D-02,  1.0D-01, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.146604   6 C  s                22      0.807486   4 H  s         
+     9     -0.789633   1 C  pz               20     -0.777185   3 H  s         
+    50      0.736166  11 H  s                35     -0.705664   7 H  s         
+    48     -0.628162  10 C  pz               37     -0.613204   8 H  s         
+    39     -0.593304   9 H  s                45     -0.545863  10 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.043638D-01
+              MO Center= -8.7D-01,  4.1D-01, -5.2D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.029208   9 H  s                50      1.029412  11 H  s         
+    20      0.966313   3 H  s                22     -0.934203   4 H  s         
+    48     -0.818022  10 C  pz                9      0.760647   1 C  pz        
+    47     -0.520657  10 C  py                8      0.445806   1 C  py        
+    44     -0.209249  10 C  pz                5      0.198586   1 C  pz        
+
+ Vector   25  Occ=0.000000D+00  E= 2.343752D-01
+              MO Center=  2.4D-01, -1.2D-01,  1.1D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.067424  12 H  s                24      1.035767   5 H  s         
+    46      0.863179  10 C  px               37      0.738159   8 H  s         
+    35     -0.719033   7 H  s                 8      0.626627   1 C  py        
+    22     -0.541973   4 H  s                50      0.497691  11 H  s         
+     7     -0.479450   1 C  px               32     -0.467075   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.463816D-01
+              MO Center= -2.5D-01, -6.8D-03, -1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.783314   2 C  s                 6     -1.109134   1 C  s         
+    45     -1.049065  10 C  s                 7     -0.938926   1 C  px        
+    47      0.916599  10 C  py               30     -0.681788   6 C  s         
+    16     -0.605487   2 C  px                8     -0.551180   1 C  py        
+    48     -0.465131  10 C  pz               18     -0.324240   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.416214D-01
+              MO Center=  2.9D-01, -1.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.759240   2 C  py                7      1.255996   1 C  px        
+    16      1.246596   2 C  px               32     -1.156794   6 C  py        
+    37      1.125556   8 H  s                45     -1.104110  10 C  s         
+    35     -1.097119   7 H  s                 6      1.080177   1 C  s         
+    47      1.085516  10 C  py               18     -0.781599   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.332925D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.850104   6 C  s                16     -2.527255   2 C  px        
+    31     -2.362941   6 C  px               15     -2.325474   2 C  s         
+    18     -1.205534   2 C  pz               17      1.190642   2 C  py        
+    32      1.144468   6 C  py               33     -1.097892   6 C  pz        
+     8     -0.825842   1 C  py               46      0.796451  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.502509D-01
+              MO Center= -3.7D-01,  7.8D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.623089  10 C  px                8      0.580817   1 C  py        
+    42      0.470367  10 C  px                4     -0.449609   1 C  py        
+     9     -0.370935   1 C  pz               23      0.365379   5 H  s         
+    51      0.353061  12 H  s                27     -0.309148   6 C  px        
+    47     -0.277577  10 C  py                5      0.273437   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.940918D-01
+              MO Center= -2.8D-01, -3.8D-01,  1.0D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.039649   1 C  px                3     -0.664097   1 C  px        
+    32     -0.610677   6 C  py               16      0.507252   2 C  px        
+    47      0.471697  10 C  py               46     -0.441575  10 C  px        
+    31     -0.420416   6 C  px               48     -0.398838  10 C  pz        
+    43     -0.318972  10 C  py                6      0.301774   1 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.025832D-01
+              MO Center=  3.4D-01, -1.7D-01,  6.8D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.689571  10 C  py               29     -0.588146   6 C  pz        
+     9      0.546363   1 C  pz               33      0.502937   6 C  pz        
+    14     -0.409965   2 C  pz               43     -0.402081  10 C  py        
+    16     -0.358155   2 C  px                7     -0.292342   1 C  px        
+    17      0.282700   2 C  py               15      0.279373   2 C  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.089995D-01
+              MO Center=  1.2D-01,  2.2D-01, -7.3D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.748320  10 C  py               16      0.744159   2 C  px        
+    48      0.686967  10 C  pz               15     -0.676203   2 C  s         
+     8      0.607507   1 C  py                7      0.535822   1 C  px        
+    43      0.505551  10 C  py               18      0.461809   2 C  pz        
+    44     -0.459554  10 C  pz               30     -0.443617   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.689344D-01
+              MO Center= -3.7D-01,  8.3D-02, -1.3D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.890739  10 C  pz                9      0.863580   1 C  pz        
+     8      0.554750   1 C  py               44      0.531102  10 C  pz        
+    47     -0.531424  10 C  py                5     -0.509610   1 C  pz        
+    19      0.333549   3 H  s                 4     -0.324334   1 C  py        
+    38     -0.325825   9 H  s                21     -0.317857   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.131822D-01
+              MO Center=  7.2D-01, -3.7D-01,  3.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.818413   6 C  pz               29     -0.709930   6 C  pz        
+    32      0.499994   6 C  py               28     -0.436798   6 C  py        
+    18     -0.420034   2 C  pz               14      0.399532   2 C  pz        
+    17     -0.364819   2 C  py               48     -0.271393  10 C  pz        
+    13      0.264239   2 C  py               38     -0.258749   9 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.391469D-01
+              MO Center=  1.2D-01, -1.6D-01,  8.6D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.970980   2 C  py               47      0.746562  10 C  py        
+    16      0.650297   2 C  px               13     -0.639775   2 C  py        
+     7      0.577731   1 C  px                8      0.496847   1 C  py        
+    48     -0.468159  10 C  pz               34      0.417896   7 H  s         
+    18     -0.393145   2 C  pz               23      0.380828   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.471955D-01
+              MO Center=  1.1D+00, -6.2D-01,  5.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.669769   8 H  s                31     -0.598579   6 C  px        
+     7     -0.542992   1 C  px               34      0.541146   7 H  s         
+    30     -0.526607   6 C  s                12      0.502983   2 C  px        
+    27      0.472383   6 C  px               46     -0.374812  10 C  px        
+    33     -0.290693   6 C  pz               17     -0.283416   2 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.968265D-01
+              MO Center= -8.2D-02, -4.4D-02,  1.3D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.586175   2 C  px               30     -1.341189   6 C  s         
+    18      1.210513   2 C  pz               46     -1.006669  10 C  px        
+     9     -0.869859   1 C  pz               45      0.763105  10 C  s         
+     6      0.748180   1 C  s                17     -0.618376   2 C  py        
+     8      0.613383   1 C  py               24      0.557813   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.289927D-01
+              MO Center= -1.5D-01, -1.9D-02, -8.4D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.119703  10 C  pz                9      1.025074   1 C  pz        
+     8      0.966908   1 C  py               18     -0.949378   2 C  pz        
+    17     -0.894700   2 C  py               16      0.763982   2 C  px        
+    47      0.746928  10 C  py               50     -0.635693  11 H  s         
+    22     -0.626644   4 H  s                46     -0.597296  10 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 9.681435D-01
+              MO Center= -5.9D-01,  1.7D-01, -3.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.994237   2 C  px               30     -0.812139   6 C  s         
+    18      0.558962   2 C  pz               46     -0.524321  10 C  px        
+    19      0.494092   3 H  s                38      0.489318   9 H  s         
+    21      0.480582   4 H  s                49      0.481575  11 H  s         
+    17     -0.470573   2 C  py                8      0.465748   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.909112D-01
+              MO Center=  1.2D-01, -9.8D-02,  1.7D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.323941  10 C  px               17     -1.052290   2 C  py        
+     8      0.902361   1 C  py               52     -0.777745  12 H  s         
+    16     -0.767817   2 C  px               24      0.753005   5 H  s         
+     9     -0.727410   1 C  pz                6     -0.701507   1 C  s         
+    37     -0.694117   8 H  s                 7     -0.686173   1 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.042134D+00
+              MO Center= -7.3D-01,  1.6D-01, -3.6D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.743337   3 H  s                18      0.700389   2 C  pz        
+    50     -0.618786  11 H  s                19     -0.611851   3 H  s         
+    39      0.584209   9 H  s                22     -0.574292   4 H  s         
+    21      0.542311   4 H  s                49      0.542461  11 H  s         
+    38     -0.537834   9 H  s                33     -0.389999   6 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.051196D+00
+              MO Center=  8.9D-01, -5.3D-01,  4.9D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.468221   6 C  py               35      1.300441   7 H  s         
+    37     -1.282196   8 H  s                31      0.942098   6 C  px        
+    46     -0.769072  10 C  px               28     -0.731092   6 C  py        
+    33     -0.606494   6 C  pz                8     -0.571995   1 C  py        
+    22      0.558856   4 H  s                24     -0.476304   5 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077766D+00
+              MO Center= -9.2D-01,  4.1D-01, -6.2D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.027417   9 H  s                20      0.971237   3 H  s         
+    50      0.933948  11 H  s                22     -0.891168   4 H  s         
+    38      0.641971   9 H  s                 9      0.584646   1 C  pz        
+    19     -0.578758   3 H  s                49     -0.576722  11 H  s         
+    48     -0.567215  10 C  pz               21      0.536966   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.086854D+00
+              MO Center= -1.2D-01, -1.3D-01,  5.6D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.808781   5 H  s                51     -0.748861  12 H  s         
+    24     -0.643592   5 H  s                52      0.570900  12 H  s         
+    17     -0.527075   2 C  py               32     -0.508460   6 C  py        
+    16     -0.450312   2 C  px               46      0.415811  10 C  px        
+    31     -0.397121   6 C  px                7     -0.387289   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.109102D+00
+              MO Center=  3.3D-01, -1.7D-01,  1.3D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.946473   5 H  s                52      0.943768  12 H  s         
+    51     -0.784204  12 H  s                23     -0.737352   5 H  s         
+    31      0.655334   6 C  px               37     -0.648725   8 H  s         
+    35     -0.596695   7 H  s                27     -0.406422   6 C  px        
+    30      0.405530   6 C  s                 6     -0.357477   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.143419D+00
+              MO Center= -6.5D-01,  3.2D-01, -3.9D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.845181  12 H  s                47      0.789932  10 C  py        
+     8      0.783158   1 C  py               24      0.765486   5 H  s         
+    46      0.642429  10 C  px                6     -0.565213   1 C  s         
+    45      0.541836  10 C  s                50     -0.504526  11 H  s         
+    38      0.498672   9 H  s                49      0.498445  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.161837D+00
+              MO Center=  2.3D-01, -2.4D-01,  1.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.711301   2 C  px               30     -1.638330   6 C  s         
+    31      1.406661   6 C  px               17     -1.343571   2 C  py        
+    18      1.325005   2 C  pz               35     -0.745129   7 H  s         
+    15      0.727557   2 C  s                37     -0.721668   8 H  s         
+    45      0.708338  10 C  s                32     -0.677012   6 C  py        
+
+ Vector   48  Occ=0.000000D+00  E= 1.423453D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.297214   6 C  s                26     -1.251601   6 C  s         
+    11     -0.932121   2 C  s                15      0.874941   2 C  s         
+    16     -0.802663   2 C  px               37     -0.606523   8 H  s         
+    35     -0.593602   7 H  s                 2     -0.537391   1 C  s         
+    41     -0.539273  10 C  s                45      0.517069  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.515210D+00
+              MO Center=  6.5D-01, -4.2D-01,  3.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.038620   2 C  py               32     -2.217577   6 C  py        
+    16      2.162074   2 C  px               31     -1.442214   6 C  px        
+    45     -1.402605  10 C  s                18     -1.335709   2 C  pz        
+     6      1.285452   1 C  s                33      1.000606   6 C  pz        
+     7      0.842257   1 C  px               35     -0.772998   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.741675D+00
+              MO Center=  4.4D-01, -2.6D-01,  1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.681467   6 C  s                 6     -1.983796   1 C  s         
+    45     -1.852351  10 C  s                15     -1.736104   2 C  s         
+    16     -1.719479   2 C  px               26     -1.304899   6 C  s         
+    41      0.965158  10 C  s                 2      0.940762   1 C  s         
+    31     -0.898572   6 C  px               18     -0.712189   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.913059D+00
+              MO Center=  5.3D-02, -9.0D-02,  2.8D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.958811   2 C  s                45     -2.702749  10 C  s         
+     6     -2.592096   1 C  s                30     -2.228084   6 C  s         
+    11     -1.630955   2 C  s                41      0.963837  10 C  s         
+     2      0.931006   1 C  s                 7     -0.606814   1 C  px        
+    31      0.600004   6 C  px               26      0.498277   6 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.035783D+00
+              MO Center= -5.2D-01,  1.5D-01, -2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.053609   1 C  s                45     -3.974486  10 C  s         
+    17      2.197746   2 C  py               16      1.605806   2 C  px        
+     2     -1.505781   1 C  s                41      1.479881  10 C  s         
+    18     -0.955044   2 C  pz               32     -0.882306   6 C  py        
+     7      0.761541   1 C  px               47      0.732115  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16219095 y =  -0.23609808 z =   0.09173928
+
+ moments of inertia (a.u.)
+ ------------------
+         215.966272136904         -22.920193148159         -23.870705993617
+         -22.920193148159         252.844176526741          78.826816416196
+         -23.870705993617          78.826816416196         342.736320789279
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.159187     -2.094216     -2.094216      4.029245
+     1   0 1 0      0.060941      3.544899      3.544899     -7.028856
+     1   0 0 1     -0.102891     -1.166106     -1.166106      2.229321
+
+     2   2 0 0    -19.143153    -71.377268    -71.377268    123.611384
+     2   1 1 0      0.285206     -7.059862     -7.059862     14.404929
+     2   1 0 1      0.162759     -7.223938     -7.223938     14.610635
+     2   0 2 0    -19.444485    -60.930634    -60.930634    102.416783
+     2   0 1 1     -0.745479     24.694549     24.694549    -50.134576
+     2   0 0 2    -20.437553    -32.110695    -32.110695     43.783838
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.261066  -1.565653   0.362171   -0.003611  -0.001188   0.000104
+   2 C       0.322780  -0.304960   0.212942    0.001287   0.000798   0.001921
+   3 H      -2.940117  -2.013786  -1.554968   -0.000470  -0.000073  -0.002426
+   4 H      -3.644840  -0.274699   1.224361   -0.000960   0.002011   0.000021
+   5 H      -2.166266  -3.313740   1.466075    0.001597  -0.000847   0.000390
+   6 C       2.419924  -1.310717   1.195762    0.001832  -0.001078   0.001154
+   7 H       2.395229  -3.103937   2.204294   -0.000883  -0.002429   0.000617
+   8 H       4.231644  -0.358513   0.972471    0.001202   0.002747  -0.002217
+   9 H      -0.190527   1.733733  -3.243939    0.000080  -0.003711  -0.000330
+  10 C       0.363655   2.147840  -1.284339   -0.001231   0.002302  -0.002690
+  11 H      -0.987169   3.515048  -0.486161   -0.001389   0.001376   0.002250
+  12 H       2.259530   2.987974  -1.272031    0.002545   0.000092   0.001207
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   7 energy=       -156.372771
+ string: running bead                     8
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     92.1
+   Time prior to 1st pass:     92.1
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3729714211 -2.75D+02  2.08D-04  9.71D-05    92.1
+ d= 0,ls=0.0,diis     2   -156.3729847464 -1.33D-05  9.77D-05  1.86D-05    92.2
+ d= 0,ls=0.0,diis     3   -156.3729859265 -1.18D-06  4.52D-05  9.43D-06    92.2
+ d= 0,ls=0.0,diis     4   -156.3729870661 -1.14D-06  1.03D-05  5.19D-07    92.3
+ d= 0,ls=0.0,diis     5   -156.3729871338 -6.77D-08  1.32D-06  6.82D-09    92.3
+
+
+         Total DFT energy =     -156.372987133803
+      One electron energy =     -444.152958241619
+           Coulomb energy =      193.337289578590
+    Exchange-Corr. energy =      -24.577886300950
+ Nuclear repulsion energy =      119.020567830176
+
+ Numeric. integr. density =       32.000003114313
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.013043D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.0D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985497   2 C  s                11      0.109909   2 C  s         
+    15     -0.094475   2 C  s                30      0.032971   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011419D+01
+              MO Center= -9.5D-01, -4.9D-01,  3.9D-02, r^2= 9.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.896875   1 C  s                40     -0.410832  10 C  s         
+     2      0.103255   1 C  s                 6     -0.088956   1 C  s         
+    41     -0.048935  10 C  s                45      0.046445  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011351D+01
+              MO Center= -4.6D-02,  8.0D-01, -5.3D-01, r^2= 9.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.896369  10 C  s                 1      0.409742   1 C  s         
+    41      0.101324  10 C  s                45     -0.082228  10 C  s         
+     2      0.044687   1 C  s                 6     -0.032045   1 C  s         
+    10      0.026667   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010252D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985102   6 C  s                26      0.106421   6 C  s         
+    30     -0.080910   6 C  s                15      0.025411   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.017565D-01
+              MO Center=  1.2D-01, -1.3D-01,  5.9D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.331259   2 C  s                45      0.240629  10 C  s         
+     6      0.238399   1 C  s                30      0.200986   6 C  s         
+    11      0.171378   2 C  s                10     -0.161712   2 C  s         
+    26      0.113820   6 C  s                25     -0.103197   6 C  s         
+    40     -0.099973  10 C  s                 1     -0.098730   1 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.891445D-01
+              MO Center= -4.9D-01,  6.0D-02, -1.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.478232   1 C  s                45     -0.445892  10 C  s         
+     1     -0.156583   1 C  s                 2      0.147983   1 C  s         
+    40      0.145807  10 C  s                41     -0.137514  10 C  s         
+    13     -0.105417   2 C  py               23      0.095886   5 H  s         
+    51     -0.090471  12 H  s                19      0.087982   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.780776D-01
+              MO Center=  4.2D-01, -2.1D-01,  1.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.416605   6 C  s                45     -0.316995  10 C  s         
+     6     -0.267683   1 C  s                26      0.172374   6 C  s         
+    25     -0.163500   6 C  s                12      0.157925   2 C  px        
+    40      0.103452  10 C  s                41     -0.099305  10 C  s         
+    34      0.094889   7 H  s                36      0.093728   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.185466D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.467388   2 C  s                30     -0.283748   6 C  s         
+    45     -0.187043  10 C  s                 6     -0.186026   1 C  s         
+    27     -0.177895   6 C  px                3      0.139712   1 C  px        
+    11      0.139066   2 C  s                43     -0.138770  10 C  py        
+    10     -0.135045   2 C  s                34     -0.126765   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.512279D-01
+              MO Center=  4.7D-01, -3.0D-01,  2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.220137   6 C  py                3     -0.170734   1 C  px        
+    13      0.153503   2 C  py               34     -0.151029   7 H  s         
+    32      0.142286   6 C  py               36      0.140542   8 H  s         
+    27      0.136044   6 C  px               42      0.123026  10 C  px        
+    12      0.121374   2 C  px               35     -0.121937   7 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.423318D-01
+              MO Center=  1.5D-01, -1.8D-01,  9.7D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.198578   1 C  py               42     -0.187804  10 C  px        
+    27      0.185110   6 C  px               12     -0.182775   2 C  px        
+    23     -0.155069   5 H  s                51     -0.149333  12 H  s         
+     8      0.142346   1 C  py               46     -0.138476  10 C  px        
+    30      0.128483   6 C  s                16     -0.122725   2 C  px        
+
+ Vector   11  Occ=2.000000D+00  E=-4.301010D-01
+              MO Center= -5.6D-01,  2.2D-01, -3.1D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.214872  10 C  pz                5      0.206016   1 C  pz        
+    48      0.158405  10 C  pz                9      0.151546   1 C  pz        
+    38     -0.143314   9 H  s                49      0.137126  11 H  s         
+    19     -0.135399   3 H  s                21      0.134061   4 H  s         
+    14      0.132505   2 C  pz               39     -0.131780   9 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.847192D-01
+              MO Center= -7.6D-01,  2.2D-01, -3.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.243258   1 C  pz               44     -0.230592  10 C  pz        
+     9      0.194569   1 C  pz               48     -0.184359  10 C  pz        
+    19     -0.166569   3 H  s                38      0.163036   9 H  s         
+    21      0.160952   4 H  s                49     -0.155122  11 H  s         
+    20     -0.151877   3 H  s                22      0.146573   4 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.696795D-01
+              MO Center= -2.1D-02, -2.1D-01,  9.0D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.227091  10 C  px                4      0.198578   1 C  py        
+    23     -0.180947   5 H  s                46      0.177520  10 C  px        
+    24     -0.170705   5 H  s                51      0.162755  12 H  s         
+     8      0.157609   1 C  py               52      0.153524  12 H  s         
+    28     -0.145356   6 C  py                5     -0.138831   1 C  pz        
+
+ Vector   14  Occ=2.000000D+00  E=-3.645530D-01
+              MO Center=  1.1D-02,  9.0D-02, -8.5D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.232074   2 C  px               42     -0.199703  10 C  px        
+    27     -0.198402   6 C  px                3     -0.197004   1 C  px        
+    46     -0.169616  10 C  px                7     -0.152470   1 C  px        
+    16      0.145638   2 C  px               50      0.120811  11 H  s         
+    51     -0.120810  12 H  s                52     -0.115018  12 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.327730D-01
+              MO Center=  2.6D-01, -2.1D-01,  1.3D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.231484   2 C  py               43     -0.221808  10 C  py        
+     3     -0.203580   1 C  px               47     -0.173891  10 C  py        
+    17      0.161023   2 C  py                7     -0.157231   1 C  px        
+    12      0.156589   2 C  px                4     -0.152933   1 C  py        
+    35      0.150941   7 H  s                37     -0.149904   8 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.417364D-01
+              MO Center=  6.0D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.325155   6 C  pz               29      0.299930   6 C  pz        
+    18      0.267409   2 C  pz               14      0.263275   2 C  pz        
+    32      0.186859   6 C  py               28      0.172975   6 C  py        
+    13      0.155350   2 C  py               17      0.154869   2 C  py        
+    39      0.125463   9 H  s                20      0.124762   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.560781D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.547342   6 C  pz               18      0.523069   2 C  pz        
+    14      0.319506   2 C  pz               32     -0.317120   6 C  py        
+    17      0.311867   2 C  py               29     -0.293198   6 C  pz        
+    20      0.275389   3 H  s                39      0.270331   9 H  s         
+    22     -0.246785   4 H  s                50     -0.241789  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.182334D-01
+              MO Center= -1.7D-01,  2.4D-02, -1.0D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.227078   1 C  s                45      1.216680  10 C  s         
+    52     -0.690152  12 H  s                24     -0.675352   5 H  s         
+    30      0.666569   6 C  s                22     -0.626447   4 H  s         
+    50     -0.619170  11 H  s                20     -0.615711   3 H  s         
+    39     -0.609718   9 H  s                37     -0.541140   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.567023D-01
+              MO Center= -1.5D-01,  1.6D-01, -1.7D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.808788  12 H  s                46      0.804625  10 C  px        
+    24     -0.716329   5 H  s                50      0.685631  11 H  s         
+    39      0.667352   9 H  s                22      0.647888   4 H  s         
+    20      0.618290   3 H  s                37     -0.548776   8 H  s         
+     8     -0.493764   1 C  py                7      0.443523   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.651751D-01
+              MO Center=  5.6D-01, -5.3D-01,  3.9D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.016866   7 H  s                37     -0.902022   8 H  s         
+    32      0.667317   6 C  py               24      0.604755   5 H  s         
+     8      0.539868   1 C  py                6      0.489656   1 C  s         
+    45     -0.472110  10 C  s                52     -0.458196  12 H  s         
+    31      0.398522   6 C  px               20     -0.383373   3 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.824739D-01
+              MO Center= -6.4D-01,  1.5D-01, -2.9D-01, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.682152   1 C  s                45     -1.613840  10 C  s         
+    24     -0.827166   5 H  s                20     -0.777044   3 H  s         
+    39      0.774833   9 H  s                22     -0.758599   4 H  s         
+    50      0.757803  11 H  s                52      0.750049  12 H  s         
+     7     -0.293058   1 C  px               47     -0.286198  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.930980D-01
+              MO Center=  6.4D-01, -4.0D-01,  1.5D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.545984   6 C  s                35     -0.914697   7 H  s         
+    37     -0.915879   8 H  s                45     -0.758686  10 C  s         
+    52      0.644101  12 H  s                24      0.628856   5 H  s         
+     6     -0.622497   1 C  s                39      0.618886   9 H  s         
+    20      0.497514   3 H  s                 8      0.428639   1 C  py        
+
+ Vector   23  Occ=0.000000D+00  E= 1.963603D-01
+              MO Center= -3.9D-01,  4.4D-02, -2.3D-02, r^2= 5.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.962776   6 C  s                22      0.859818   4 H  s         
+     9     -0.814139   1 C  pz               20     -0.816848   3 H  s         
+    50      0.809379  11 H  s                39     -0.699131   9 H  s         
+    48     -0.699108  10 C  pz               35     -0.591113   7 H  s         
+    37     -0.519827   8 H  s                45     -0.447147  10 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.041822D-01
+              MO Center= -8.9D-01,  4.0D-01, -5.0D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.018569   9 H  s                50      1.018030  11 H  s         
+    20      0.975254   3 H  s                22     -0.953527   4 H  s         
+    48     -0.812456  10 C  pz                9      0.772797   1 C  pz        
+    47     -0.507026  10 C  py                8      0.457352   1 C  py        
+    44     -0.208593  10 C  pz                5      0.201308   1 C  pz        
+
+ Vector   25  Occ=0.000000D+00  E= 2.346201D-01
+              MO Center=  2.4D-01, -1.4D-01,  1.1D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.065022  12 H  s                24      1.041884   5 H  s         
+    46      0.868634  10 C  px               37      0.741541   8 H  s         
+    35     -0.723635   7 H  s                 8      0.611196   1 C  py        
+    22     -0.526445   4 H  s                 7     -0.504041   1 C  px        
+    50      0.492492  11 H  s                20     -0.475866   3 H  s         
+
+ Vector   26  Occ=0.000000D+00  E= 2.464751D-01
+              MO Center= -2.5D-01,  3.8D-03, -1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.792754   2 C  s                 6     -1.100136   1 C  s         
+    45     -1.058790  10 C  s                 7     -0.922131   1 C  px        
+    47      0.921227  10 C  py               30     -0.683196   6 C  s         
+    16     -0.600659   2 C  px                8     -0.569747   1 C  py        
+    48     -0.482080  10 C  pz               18     -0.313630   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.420955D-01
+              MO Center=  2.8D-01, -2.0D-01,  1.3D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.769086   2 C  py                7      1.265928   1 C  px        
+    16      1.248099   2 C  px               32     -1.151575   6 C  py        
+    37      1.119953   8 H  s                35     -1.100077   7 H  s         
+    45     -1.105041  10 C  s                 6      1.088942   1 C  s         
+    47      1.087909  10 C  py               18     -0.785882   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.341470D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.847420   6 C  s                16     -2.522249   2 C  px        
+    31     -2.362408   6 C  px               15     -2.330587   2 C  s         
+    18     -1.222789   2 C  pz               17      1.190650   2 C  py        
+    32      1.136765   6 C  py               33     -1.126426   6 C  pz        
+     8     -0.824974   1 C  py               46      0.798660  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.497304D-01
+              MO Center= -3.7D-01,  8.2D-02, -1.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.628631  10 C  px                8      0.583395   1 C  py        
+    42      0.472032  10 C  px                4     -0.451907   1 C  py        
+     9     -0.367987   1 C  pz               23      0.364263   5 H  s         
+    51      0.355025  12 H  s                27     -0.302898   6 C  px        
+     5      0.272539   1 C  pz               47     -0.271727  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.940326D-01
+              MO Center= -1.9D-01, -2.8D-01,  6.3D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.992031   1 C  px                3     -0.629750   1 C  px        
+    32     -0.611326   6 C  py               47      0.545929  10 C  py        
+    16      0.435015   2 C  px               31     -0.424254   6 C  px        
+    46     -0.426143  10 C  px               48     -0.420932  10 C  pz        
+    43     -0.364744  10 C  py               17      0.334143   2 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.027240D-01
+              MO Center=  3.4D-01, -2.4D-01,  1.2D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.580760   6 C  pz               47      0.555912  10 C  py        
+     9      0.539560   1 C  pz               33      0.498294   6 C  pz        
+    14     -0.439861   2 C  pz               48      0.324932  10 C  pz        
+    43     -0.317148  10 C  py               13     -0.286143   2 C  py        
+     7     -0.272804   1 C  px                5     -0.270149   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.085824D-01
+              MO Center=  4.0D-02,  1.8D-01, -9.1D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.814500   2 C  px               47     -0.806010  10 C  py        
+    15     -0.709136   2 C  s                48      0.633610  10 C  pz        
+     7      0.625419   1 C  px                8      0.607302   1 C  py        
+    43      0.534060  10 C  py               30     -0.479475   6 C  s         
+    18      0.472364   2 C  pz                3     -0.468164   1 C  px        
+
+ Vector   33  Occ=0.000000D+00  E= 7.687755D-01
+              MO Center= -3.6D-01,  8.1D-02, -1.5D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.888961  10 C  pz                9      0.871447   1 C  pz        
+     8      0.546026   1 C  py               47     -0.530260  10 C  py        
+    44      0.525866  10 C  pz                5     -0.512250   1 C  pz        
+    19      0.329352   3 H  s                38     -0.323627   9 H  s         
+     4     -0.318660   1 C  py               21     -0.319874   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.132064D-01
+              MO Center=  7.2D-01, -3.9D-01,  3.6D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.825269   6 C  pz               29     -0.715843   6 C  pz        
+    32      0.498787   6 C  py               18     -0.451153   2 C  pz        
+    28     -0.434633   6 C  py               14      0.408224   2 C  pz        
+    17     -0.341339   2 C  py               13      0.260133   2 C  py        
+    38     -0.254685   9 H  s                49      0.248325  11 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.398506D-01
+              MO Center=  6.2D-02, -1.3D-01,  4.8D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.992878   2 C  py               47      0.764682  10 C  py        
+    16      0.669012   2 C  px               13     -0.635468   2 C  py        
+     7      0.622353   1 C  px                8      0.503708   1 C  py        
+    48     -0.462726  10 C  pz               18     -0.417490   2 C  pz        
+    23      0.388742   5 H  s                51     -0.382351  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.472285D-01
+              MO Center=  1.2D+00, -6.5D-01,  6.0D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.672394   8 H  s                31      0.618956   6 C  px        
+    34     -0.572345   7 H  s                30      0.531903   6 C  s         
+     7      0.500802   1 C  px               12     -0.478682   2 C  px        
+    27     -0.476583   6 C  px               46      0.359235  10 C  px        
+    33      0.298793   6 C  pz               32     -0.246466   6 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.983185D-01
+              MO Center= -8.9D-02, -3.7D-02, -1.1D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.668303   2 C  px               30     -1.393589   6 C  s         
+    18      1.114329   2 C  pz               46     -1.069761  10 C  px        
+     9     -0.795297   1 C  pz               45      0.775346  10 C  s         
+     6      0.768334   1 C  s                17     -0.699002   2 C  py        
+     8      0.692780   1 C  py               24      0.576273   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.287765D-01
+              MO Center= -1.4D-01, -2.1D-02, -7.9D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.165082  10 C  pz                9      1.103765   1 C  pz        
+    18     -1.055120   2 C  pz                8      0.897142   1 C  py        
+    17     -0.845509   2 C  py               47      0.751718  10 C  py        
+    16      0.611006   2 C  px               50     -0.610652  11 H  s         
+    22     -0.602635   4 H  s                14      0.515119   2 C  pz        
+
+ Vector   39  Occ=0.000000D+00  E= 9.687527D-01
+              MO Center= -5.9D-01,  1.8D-01, -3.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.993549   2 C  px               30     -0.804789   6 C  s         
+    18      0.537188   2 C  pz               46     -0.527986  10 C  px        
+    19      0.491712   3 H  s                38      0.489234   9 H  s         
+    21      0.482673   4 H  s                49      0.484976  11 H  s         
+    17     -0.467335   2 C  py                8      0.461426   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.914466D-01
+              MO Center=  1.1D-01, -1.1D-01,  2.9D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.321635  10 C  px               17     -1.055728   2 C  py        
+     8      0.916289   1 C  py               52     -0.771525  12 H  s         
+    24      0.758041   5 H  s                16     -0.753047   2 C  px        
+     9     -0.718533   1 C  pz                6     -0.699166   1 C  s         
+     7     -0.691157   1 C  px               35      0.690987   7 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042763D+00
+              MO Center= -7.4D-01,  1.9D-01, -3.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.720719   3 H  s                18      0.692424   2 C  pz        
+    50     -0.629382  11 H  s                19     -0.601941   3 H  s         
+    22     -0.600867   4 H  s                39      0.596792   9 H  s         
+    21      0.552629   4 H  s                49      0.551168  11 H  s         
+    38     -0.544580   9 H  s                14     -0.385116   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.051499D+00
+              MO Center=  9.2D-01, -5.4D-01,  4.9D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.469146   6 C  py               35      1.308003   7 H  s         
+    37     -1.296328   8 H  s                31      0.966021   6 C  px        
+    46     -0.768285  10 C  px               28     -0.731616   6 C  py        
+    33     -0.618393   6 C  pz                8     -0.564906   1 C  py        
+    22      0.508745   4 H  s                27     -0.486270   6 C  px        
+
+ Vector   43  Occ=0.000000D+00  E= 1.077541D+00
+              MO Center= -9.5D-01,  4.2D-01, -5.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.006545   9 H  s                20      0.967536   3 H  s         
+    50      0.946816  11 H  s                22     -0.914313   4 H  s         
+    38      0.624298   9 H  s                 9      0.588365   1 C  pz        
+    49     -0.583403  11 H  s                19     -0.579443   3 H  s         
+    48     -0.574985  10 C  pz               21      0.553619   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.086378D+00
+              MO Center= -9.6D-02, -9.6D-02,  1.9D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.793574   5 H  s                51     -0.759452  12 H  s         
+    24     -0.624171   5 H  s                52      0.583538  12 H  s         
+    17     -0.528582   2 C  py               32     -0.514000   6 C  py        
+    16     -0.429474   2 C  px               46      0.413658  10 C  px        
+    31     -0.387729   6 C  px                7     -0.376052   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.109127D+00
+              MO Center=  3.1D-01, -2.0D-01,  1.4D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.949189   5 H  s                52      0.944609  12 H  s         
+    51     -0.776167  12 H  s                23     -0.750042   5 H  s         
+    31      0.653673   6 C  px               37     -0.642394   8 H  s         
+    35     -0.600755   7 H  s                27     -0.405862   6 C  px        
+    30      0.403341   6 C  s                 6     -0.340962   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.143121D+00
+              MO Center= -6.6D-01,  3.0D-01, -3.8D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.838016  12 H  s                 8      0.791385   1 C  py        
+    24      0.782455   5 H  s                47      0.768358  10 C  py        
+    46      0.635894  10 C  px                6     -0.557382   1 C  s         
+    45      0.543114  10 C  s                38      0.493248   9 H  s         
+    49      0.492176  11 H  s                50     -0.490262  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.162885D+00
+              MO Center=  2.5D-01, -2.4D-01,  1.8D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.715872   2 C  px               30     -1.640265   6 C  s         
+    31      1.403785   6 C  px               18      1.341122   2 C  pz        
+    17     -1.330762   2 C  py               35     -0.743803   7 H  s         
+    15      0.728420   2 C  s                37     -0.727214   8 H  s         
+    45      0.695798  10 C  s                32     -0.674182   6 C  py        
+
+ Vector   48  Occ=0.000000D+00  E= 1.423202D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.292941   6 C  s                26     -1.250925   6 C  s         
+    11     -0.931841   2 C  s                15      0.880484   2 C  s         
+    16     -0.795492   2 C  px               37     -0.606356   8 H  s         
+    35     -0.596926   7 H  s                 2     -0.538176   1 C  s         
+    41     -0.539396  10 C  s                45      0.515215  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.515738D+00
+              MO Center=  6.5D-01, -4.2D-01,  3.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.052965   2 C  py               32     -2.202596   6 C  py        
+    16      2.159828   2 C  px               31     -1.462214   6 C  px        
+    45     -1.388122  10 C  s                18     -1.346446   2 C  pz        
+     6      1.307412   1 C  s                33      0.990485   6 C  pz        
+     7      0.849497   1 C  px               35     -0.761221   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.741817D+00
+              MO Center=  4.4D-01, -2.7D-01,  1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.697264   6 C  s                 6     -1.955544   1 C  s         
+    45     -1.864720  10 C  s                15     -1.757707   2 C  s         
+    16     -1.693721   2 C  px               26     -1.307912   6 C  s         
+    41      0.958192  10 C  s                 2      0.940138   1 C  s         
+    31     -0.920803   6 C  px               18     -0.745408   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.913236D+00
+              MO Center=  4.6D-02, -9.5D-02,  2.4D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.948151   2 C  s                45     -2.691997  10 C  s         
+     6     -2.624806   1 C  s                30     -2.210927   6 C  s         
+    11     -1.627397   2 C  s                41      0.961183  10 C  s         
+     2      0.942644   1 C  s                 7     -0.610064   1 C  px        
+    31      0.594704   6 C  px               24      0.491649   5 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034732D+00
+              MO Center= -5.2D-01,  1.5D-01, -2.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.048478   1 C  s                45     -3.999348  10 C  s         
+    17      2.215108   2 C  py               16      1.598994   2 C  px        
+     2     -1.499804   1 C  s                41      1.483995  10 C  s         
+    18     -0.969256   2 C  pz               32     -0.880517   6 C  py        
+     7      0.759920   1 C  px               47      0.732965  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16328749 y =  -0.23696718 z =   0.08742443
+
+ moments of inertia (a.u.)
+ ------------------
+         216.620730992886         -23.108049921605         -24.028302056511
+         -23.108049921605         252.570194676146          79.163778830334
+         -24.028302056511          79.163778830334         342.342554978700
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.160231     -2.108432     -2.108432      4.056633
+     1   0 1 0      0.066217      3.554517      3.554517     -7.042817
+     1   0 0 1     -0.095438     -1.112483     -1.112483      2.129527
+
+     2   2 0 0    -19.140291    -71.180033    -71.180033    123.219775
+     2   1 1 0      0.294279     -7.113965     -7.113965     14.522208
+     2   1 0 1      0.179822     -7.272682     -7.272682     14.725187
+     2   0 2 0    -19.446695    -61.023865    -61.023865    102.601035
+     2   0 1 1     -0.763226     24.796578     24.796578    -50.356382
+     2   0 0 2    -20.412227    -32.228324    -32.228324     44.044420
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.255180  -1.569912   0.359772   -0.003096  -0.001076   0.000141
+   2 C       0.325859  -0.309766   0.195775    0.001126   0.000478   0.001373
+   3 H      -2.956839  -2.003868  -1.550381   -0.000315  -0.000000  -0.001841
+   4 H      -3.627787  -0.286856   1.248794   -0.000657   0.001563   0.000076
+   5 H      -2.154504  -3.325091   1.450812    0.001258  -0.000652   0.000308
+   6 C       2.416414  -1.308886   1.198103    0.001465  -0.000845   0.000958
+   7 H       2.382559  -3.094493   2.218177   -0.000722  -0.002017   0.000601
+   8 H       4.232333  -0.362928   0.995612    0.001061   0.002171  -0.001634
+   9 H      -0.226155   1.770131  -3.246444   -0.000036  -0.002697  -0.000393
+  10 C       0.363890   2.149253  -1.290854   -0.001042   0.002147  -0.002384
+  11 H      -0.962873   3.519892  -0.461907   -0.001087   0.000974   0.001822
+  12 H       2.264001   2.976260  -1.301914    0.002045  -0.000045   0.000973
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   8 energy=       -156.372987
+ string: running bead                     9
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     92.6
+   Time prior to 1st pass:     92.6
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3731581368 -2.75D+02  1.29D-04  3.51D-05    92.6
+ d= 0,ls=0.0,diis     2   -156.3731633903 -5.25D-06  6.28D-05  7.78D-06    92.6
+ d= 0,ls=0.0,diis     3   -156.3731638721 -4.82D-07  3.16D-05  4.03D-06    92.7
+ d= 0,ls=0.0,diis     4   -156.3731643517 -4.80D-07  8.09D-06  3.71D-07    92.7
+
+
+         Total DFT energy =     -156.373164351735
+      One electron energy =     -444.256902388553
+           Coulomb energy =      193.391080497627
+    Exchange-Corr. energy =      -24.581713784043
+ Nuclear repulsion energy =      119.074371323235
+
+ Numeric. integr. density =       31.999996974732
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.013037D+01
+              MO Center=  1.7D-01, -1.7D-01,  9.5D-02, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985510   2 C  s                11      0.109913   2 C  s         
+    15     -0.094555   2 C  s                30      0.033021   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011374D+01
+              MO Center= -7.1D-01, -1.6D-01, -1.1D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.799094   1 C  s                40     -0.578644  10 C  s         
+     2      0.092473   1 C  s                 6     -0.080962   1 C  s         
+    41     -0.067828  10 C  s                45      0.061627  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011321D+01
+              MO Center= -2.8D-01,  4.6D-01, -3.8D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.798394  10 C  s                 1      0.577683   1 C  s         
+    41      0.089771  10 C  s                45     -0.071656  10 C  s         
+     2      0.064091   1 C  s                 6     -0.048923   1 C  s         
+    10      0.027882   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010224D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.4D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985098   6 C  s                26      0.106421   6 C  s         
+    30     -0.080884   6 C  s                15      0.025297   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.019871D-01
+              MO Center=  1.2D-01, -1.4D-01,  5.8D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.331991   2 C  s                 6      0.239107   1 C  s         
+    45      0.239974  10 C  s                30      0.200388   6 C  s         
+    11      0.171514   2 C  s                10     -0.161811   2 C  s         
+    26      0.113896   6 C  s                25     -0.103227   6 C  s         
+    40     -0.099678  10 C  s                 1     -0.099139   1 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.895797D-01
+              MO Center= -4.7D-01,  9.3D-02, -2.1D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.470372   1 C  s                45     -0.453821  10 C  s         
+     1     -0.154083   1 C  s                40      0.148577  10 C  s         
+     2      0.145634   1 C  s                41     -0.140285  10 C  s         
+    13     -0.107592   2 C  py               23      0.094647   5 H  s         
+    51     -0.091899  12 H  s                19      0.086407   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.781673D-01
+              MO Center=  4.0D-01, -2.4D-01,  1.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.416783   6 C  s                45     -0.305554  10 C  s         
+     6     -0.280020   1 C  s                26      0.172530   6 C  s         
+    25     -0.163645   6 C  s                12      0.159555   2 C  px        
+    40      0.099820  10 C  s                41     -0.095929  10 C  s         
+    34      0.094837   7 H  s                36      0.094283   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.194087D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.465999   2 C  s                30     -0.283717   6 C  s         
+     6     -0.185902   1 C  s                45     -0.186217  10 C  s         
+    27     -0.177216   6 C  px                3      0.139239   1 C  px        
+    11      0.139028   2 C  s                43     -0.139334  10 C  py        
+    10     -0.134886   2 C  s                34     -0.126718   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.513705D-01
+              MO Center=  4.6D-01, -3.0D-01,  2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.216445   6 C  py                3     -0.171870   1 C  px        
+    13      0.157534   2 C  py               34     -0.147639   7 H  s         
+    27      0.141956   6 C  px               36      0.142302   8 H  s         
+    32      0.139985   6 C  py               35     -0.119403   7 H  s         
+    42      0.118762  10 C  px               12      0.117138   2 C  px        
+
+ Vector   10  Occ=2.000000D+00  E=-4.426671D-01
+              MO Center=  1.6D-01, -1.8D-01,  9.2D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.197234   1 C  py               42     -0.191244  10 C  px        
+    12     -0.187936   2 C  px               27      0.182320   6 C  px        
+    23     -0.153268   5 H  s                51     -0.150085  12 H  s         
+     8      0.141290   1 C  py               46     -0.140807  10 C  px        
+    30      0.126647   6 C  s                16     -0.125418   2 C  px        
+
+ Vector   11  Occ=2.000000D+00  E=-4.298483D-01
+              MO Center= -5.7D-01,  2.0D-01, -3.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.213873  10 C  pz                5      0.209514   1 C  pz        
+    48      0.157758  10 C  pz                9      0.154274   1 C  pz        
+    38     -0.140383   9 H  s                49      0.137242  11 H  s         
+    19     -0.136211   3 H  s                21      0.135740   4 H  s         
+    14      0.133575   2 C  pz               39     -0.129307   9 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.846068D-01
+              MO Center= -7.5D-01,  2.5D-01, -3.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.239942   1 C  pz               44     -0.233903  10 C  pz        
+     9      0.191955   1 C  pz               48     -0.187060  10 C  pz        
+    19     -0.163646   3 H  s                38      0.162761   9 H  s         
+    21      0.161761   4 H  s                49     -0.157940  11 H  s         
+    20     -0.148869   3 H  s                22      0.147184   4 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.694714D-01
+              MO Center=  1.6D-02, -1.6D-01,  5.9D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.235666  10 C  px                4      0.196903   1 C  py        
+    46      0.184838  10 C  px               23     -0.177837   5 H  s         
+    24     -0.167922   5 H  s                51      0.168594  12 H  s         
+    52      0.159207  12 H  s                 8      0.155799   1 C  py        
+    28     -0.150381   6 C  py                5     -0.136199   1 C  pz        
+
+ Vector   14  Occ=2.000000D+00  E=-3.646307D-01
+              MO Center= -3.5D-02,  2.5D-02, -6.6D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.230038   2 C  px                3     -0.200579   1 C  px        
+    27     -0.201465   6 C  px               42     -0.189223  10 C  px        
+    46     -0.161314  10 C  px                7     -0.155363   1 C  px        
+    16      0.144457   2 C  px               50      0.115644  11 H  s         
+    14      0.112496   2 C  pz               51     -0.112901  12 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.334104D-01
+              MO Center=  2.7D-01, -2.1D-01,  1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.229411   2 C  py               43     -0.221879  10 C  py        
+     3     -0.204861   1 C  px               47     -0.173875  10 C  py        
+    17      0.159247   2 C  py                7     -0.157702   1 C  px        
+    12      0.157824   2 C  px               35      0.151839   7 H  s         
+     4     -0.151018   1 C  py               37     -0.151470   8 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.417385D-01
+              MO Center=  5.9D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.322927   6 C  pz               29      0.298025   6 C  pz        
+    18      0.265674   2 C  pz               14      0.262762   2 C  pz        
+    32      0.188852   6 C  py               28      0.174585   6 C  py        
+    13      0.155943   2 C  py               17      0.156270   2 C  py        
+    20      0.124700   3 H  s                39      0.125083   9 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.563689D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.545084   6 C  pz               18      0.523337   2 C  pz        
+    14      0.318669   2 C  pz               32     -0.319824   6 C  py        
+    17      0.311910   2 C  py               29     -0.292350   6 C  pz        
+    20      0.266493   3 H  s                39      0.265022   9 H  s         
+    22     -0.253702   4 H  s                50     -0.250263  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.189768D-01
+              MO Center= -1.8D-01,  1.5D-02, -9.8D-02, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.230512   1 C  s                45      1.225509  10 C  s         
+    52     -0.692963  12 H  s                24     -0.684420   5 H  s         
+    30      0.665536   6 C  s                22     -0.622685   4 H  s         
+    20     -0.618307   3 H  s                50     -0.619646  11 H  s         
+    39     -0.614215   9 H  s                37     -0.534714   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.573050D-01
+              MO Center= -2.0D-01,  1.1D-01, -1.5D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.796380  10 C  px               52      0.795789  12 H  s         
+    24      0.744325   5 H  s                50     -0.674614  11 H  s         
+    39     -0.668856   9 H  s                22     -0.653628   4 H  s         
+    20     -0.635899   3 H  s                 8      0.514639   1 C  py        
+    37      0.509342   8 H  s                 7     -0.443735   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.653786D-01
+              MO Center=  5.9D-01, -4.7D-01,  3.6D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.991532   7 H  s                37     -0.926462   8 H  s         
+    32      0.655627   6 C  py               24      0.565864   5 H  s         
+     8      0.519497   1 C  py                6      0.510272   1 C  s         
+    45     -0.500500  10 C  s                52     -0.482905  12 H  s         
+    31      0.420145   6 C  px               46      0.404180  10 C  px        
+
+ Vector   21  Occ=0.000000D+00  E= 1.826502D-01
+              MO Center= -6.1D-01,  1.7D-01, -2.9D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.663271   1 C  s                45     -1.626101  10 C  s         
+    24     -0.819300   5 H  s                52      0.778416  12 H  s         
+    20     -0.766406   3 H  s                39      0.768228   9 H  s         
+    22     -0.761904   4 H  s                50      0.756274  11 H  s         
+     7     -0.303252   1 C  px               47     -0.299084  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.939708D-01
+              MO Center=  1.0D+00, -5.7D-01,  4.0D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.758170   6 C  s                35     -1.040021   7 H  s         
+    37     -1.033348   8 H  s                45     -0.819535  10 C  s         
+     6     -0.742489   1 C  s                52      0.710134  12 H  s         
+    24      0.701351   5 H  s                39      0.390273   9 H  s         
+    16     -0.327229   2 C  px               18     -0.316999   2 C  pz        
+
+ Vector   23  Occ=0.000000D+00  E= 1.966081D-01
+              MO Center= -7.3D-01,  2.3D-01, -2.6D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      0.935381   4 H  s                20     -0.901915   3 H  s         
+    50      0.903901  11 H  s                 9     -0.849912   1 C  pz        
+    39     -0.850161   9 H  s                48     -0.790588  10 C  pz        
+    30      0.520972   6 C  s                47     -0.469290  10 C  py        
+     8     -0.437880   1 C  py               18      0.404738   2 C  pz        
+
+ Vector   24  Occ=0.000000D+00  E= 2.039607D-01
+              MO Center= -9.1D-01,  3.8D-01, -4.9D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.006660   9 H  s                50      1.008135  11 H  s         
+    20      0.983383   3 H  s                22     -0.970249   4 H  s         
+    48     -0.805555  10 C  pz                9      0.784312   1 C  pz        
+    47     -0.494946  10 C  py                8      0.466842   1 C  py        
+    44     -0.207660  10 C  pz                5      0.203957   1 C  pz        
+
+ Vector   25  Occ=0.000000D+00  E= 2.349411D-01
+              MO Center=  2.4D-01, -1.7D-01,  1.1D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.060268  12 H  s                24      1.047666   5 H  s         
+    46      0.872721  10 C  px               37      0.744575   8 H  s         
+    35     -0.732043   7 H  s                 8      0.594500   1 C  py        
+     7     -0.530464   1 C  px               22     -0.511661   4 H  s         
+    39      0.486734   9 H  s                50      0.488490  11 H  s         
+
+ Vector   26  Occ=0.000000D+00  E= 2.470191D-01
+              MO Center= -2.4D-01,  1.4D-02, -1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.808665   2 C  s                 6     -1.090902   1 C  s         
+    45     -1.066605  10 C  s                47      0.927725  10 C  py        
+     7     -0.904024   1 C  px               30     -0.688828   6 C  s         
+     8     -0.590807   1 C  py               16     -0.593631   2 C  px        
+    48     -0.501648  10 C  pz               18     -0.303160   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.430314D-01
+              MO Center=  2.7D-01, -2.0D-01,  1.3D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.785254   2 C  py                7      1.280490   1 C  px        
+    16      1.252390   2 C  px               32     -1.145685   6 C  py        
+    37      1.113140   8 H  s                45     -1.108715  10 C  s         
+     6      1.102360   1 C  s                35     -1.102697   7 H  s         
+    47      1.094105  10 C  py               18     -0.792134   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.351666D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.845578   6 C  s                16     -2.520308   2 C  px        
+    31     -2.363919   6 C  px               15     -2.335245   2 C  s         
+    18     -1.243199   2 C  pz               17      1.192685   2 C  py        
+    33     -1.157535   6 C  pz               32      1.130765   6 C  py        
+     8     -0.826250   1 C  py               46      0.802320  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.490359D-01
+              MO Center= -3.8D-01,  8.8D-02, -1.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.633378  10 C  px                8      0.584834   1 C  py        
+    42      0.473309  10 C  px                4     -0.454368   1 C  py        
+     9     -0.363892   1 C  pz               23      0.362791   5 H  s         
+    51      0.357784  12 H  s                27     -0.295284   6 C  px        
+     5      0.270962   1 C  pz               47     -0.265139  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.935725D-01
+              MO Center= -9.6D-02, -1.7D-01,  2.4D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.934748   1 C  px               47      0.615344  10 C  py        
+    32     -0.610692   6 C  py                3     -0.589207   1 C  px        
+    48     -0.446593  10 C  pz               31     -0.425810   6 C  px        
+    43     -0.407938  10 C  py               46     -0.404082  10 C  px        
+    17      0.370300   2 C  py               16      0.352805   2 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.025123D-01
+              MO Center=  3.5D-01, -2.6D-01,  1.6D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.557216   6 C  pz                9      0.520717   1 C  pz        
+    33      0.489354   6 C  pz               14     -0.465634   2 C  pz        
+    48      0.436956  10 C  pz               47      0.399872  10 C  py        
+    13     -0.289409   2 C  py               28     -0.286402   6 C  py        
+    32      0.277334   6 C  py                5     -0.269480   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.088475D-01
+              MO Center= -5.6D-02,  8.8D-02, -8.8D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.874125   2 C  px               47     -0.847280  10 C  py        
+    15     -0.729120   2 C  s                 7      0.724657   1 C  px        
+     8      0.590168   1 C  py               43      0.550761  10 C  py        
+    48      0.547433  10 C  pz                3     -0.535036   1 C  px        
+    30     -0.507635   6 C  s                18      0.468626   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.685233D-01
+              MO Center= -3.6D-01,  8.0D-02, -1.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.886254  10 C  pz                9      0.878621   1 C  pz        
+     8      0.535777   1 C  py               47     -0.527606  10 C  py        
+    44      0.520357  10 C  pz                5     -0.514436   1 C  pz        
+    19      0.324579   3 H  s                21     -0.321129   4 H  s         
+    38     -0.322496   9 H  s                 4     -0.312366   1 C  py        
+
+ Vector   34  Occ=0.000000D+00  E= 8.130596D-01
+              MO Center=  7.2D-01, -4.1D-01,  3.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.830470   6 C  pz               29     -0.721281   6 C  pz        
+    32      0.497752   6 C  py               18     -0.477846   2 C  pz        
+    28     -0.433004   6 C  py               14      0.414354   2 C  pz        
+    17     -0.317381   2 C  py               13      0.254558   2 C  py        
+    38     -0.248952   9 H  s                49      0.245938  11 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.408081D-01
+              MO Center= -1.0D-03, -9.2D-02,  8.7D-03, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.019013   2 C  py               47      0.783227  10 C  py        
+    16      0.691476   2 C  px                7      0.682412   1 C  px        
+    13     -0.626155   2 C  py                8      0.507399   1 C  py        
+    48     -0.455962  10 C  pz               18     -0.440622   2 C  pz        
+    23      0.395467   5 H  s                51     -0.391353  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.476131D-01
+              MO Center=  1.3D+00, -6.9D-01,  6.4D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.668535   8 H  s                31      0.642679   6 C  px        
+    34     -0.609774   7 H  s                30      0.532140   6 C  s         
+    27     -0.476989   6 C  px               12     -0.441987   2 C  px        
+     7      0.435713   1 C  px               46      0.333986  10 C  px        
+    33      0.312867   6 C  pz               32     -0.278997   6 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.998402D-01
+              MO Center= -9.7D-02, -3.3D-02, -3.5D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.741436   2 C  px               30     -1.434965   6 C  s         
+    46     -1.127693  10 C  px               18      1.008337   2 C  pz        
+     6      0.784929   1 C  s                45      0.784691  10 C  s         
+    17     -0.777115   2 C  py                8      0.771344   1 C  py        
+     9     -0.712241   1 C  pz               24      0.592131   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.292047D-01
+              MO Center= -1.4D-01, -2.1D-02, -7.3D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.207847  10 C  pz                9      1.179222   1 C  pz        
+    18     -1.155844   2 C  pz                8      0.818765   1 C  py        
+    17     -0.788746   2 C  py               47      0.751075  10 C  py        
+    50     -0.582092  11 H  s                22     -0.576562   4 H  s         
+    14      0.542338   2 C  pz               20      0.515219   3 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.699169D-01
+              MO Center= -5.8D-01,  1.9D-01, -3.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.985797   2 C  px               30     -0.792378   6 C  s         
+    46     -0.524216  10 C  px               18      0.514424   2 C  pz        
+    19      0.489980   3 H  s                38      0.489548   9 H  s         
+    21      0.485598   4 H  s                49      0.487862  11 H  s         
+    17     -0.465819   2 C  py                8      0.458466   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.924600D-01
+              MO Center=  1.1D-01, -1.2D-01,  4.0D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.321494  10 C  px               17     -1.057097   2 C  py        
+     8      0.927884   1 C  py               52     -0.768871  12 H  s         
+    24      0.764008   5 H  s                16     -0.741649   2 C  px        
+     9     -0.709982   1 C  pz                6     -0.699739   1 C  s         
+     7     -0.694004   1 C  px               35      0.694191   7 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043439D+00
+              MO Center= -7.4D-01,  2.3D-01, -3.7D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.691051   3 H  s                18      0.682282   2 C  pz        
+    50     -0.642511  11 H  s                22     -0.621702   4 H  s         
+    39      0.614940   9 H  s                19     -0.586230   3 H  s         
+    21      0.559916   4 H  s                49      0.559564  11 H  s         
+    38     -0.553872   9 H  s                14     -0.383033   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.052077D+00
+              MO Center=  9.4D-01, -5.4D-01,  4.9D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.463325   6 C  py               35      1.312337   7 H  s         
+    37     -1.306065   8 H  s                31      0.985974   6 C  px        
+    46     -0.767098  10 C  px               28     -0.728808   6 C  py        
+    33     -0.625648   6 C  pz                8     -0.554890   1 C  py        
+    27     -0.494764   6 C  px               24     -0.488136   5 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077271D+00
+              MO Center= -9.8D-01,  4.1D-01, -5.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -0.983167   9 H  s                20      0.964701   3 H  s         
+    50      0.955363  11 H  s                22     -0.937358   4 H  s         
+    38      0.605069   9 H  s                 9      0.591364   1 C  pz        
+    49     -0.585492  11 H  s                19     -0.581613   3 H  s         
+    48     -0.580852  10 C  pz               21      0.570169   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.085847D+00
+              MO Center= -8.2D-02, -6.4D-02, -1.6D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.777046   5 H  s                51     -0.765135  12 H  s         
+    24     -0.599572   5 H  s                52      0.585348  12 H  s         
+    32     -0.532655   6 C  py               17     -0.525775   2 C  py        
+    46      0.420037  10 C  px               16     -0.401680   2 C  px        
+    31     -0.386042   6 C  px                7     -0.365416   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.109421D+00
+              MO Center=  3.0D-01, -2.2D-01,  1.5D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.949280   5 H  s                52      0.942945  12 H  s         
+    51     -0.768285  12 H  s                23     -0.760213   5 H  s         
+    31      0.650791   6 C  px               37     -0.634183   8 H  s         
+    35     -0.609356   7 H  s                27     -0.405327   6 C  px        
+    30      0.402795   6 C  s                 6     -0.324436   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.142979D+00
+              MO Center= -6.7D-01,  2.7D-01, -3.6D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.831878  12 H  s                 8      0.798198   1 C  py        
+    24      0.801324   5 H  s                47      0.747474  10 C  py        
+    46      0.626129  10 C  px                6     -0.548572   1 C  s         
+    45      0.542430  10 C  s                38      0.485482   9 H  s         
+    49      0.485912  11 H  s                19     -0.480051   3 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.164600D+00
+              MO Center=  2.6D-01, -2.3D-01,  1.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.721876   2 C  px               30     -1.643589   6 C  s         
+    31      1.397586   6 C  px               18      1.356321   2 C  pz        
+    17     -1.314414   2 C  py               35     -0.738829   7 H  s         
+    15      0.726941   2 C  s                37     -0.730391   8 H  s         
+    33      0.681518   6 C  pz               45      0.681966  10 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.423075D+00
+              MO Center=  4.8D-01, -3.1D-01,  2.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.287090   6 C  s                26     -1.250293   6 C  s         
+    11     -0.930954   2 C  s                15      0.889181   2 C  s         
+    16     -0.784781   2 C  px               37     -0.607105   8 H  s         
+    35     -0.601684   7 H  s                 2     -0.539626   1 C  s         
+    41     -0.540064  10 C  s                45      0.514355  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.515873D+00
+              MO Center=  6.5D-01, -4.1D-01,  3.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.074850   2 C  py               32     -2.184854   6 C  py        
+    16      2.159588   2 C  px               31     -1.483815   6 C  px        
+    45     -1.378013  10 C  s                18     -1.358205   2 C  pz        
+     6      1.338701   1 C  s                33      0.975520   6 C  pz        
+     7      0.857488   1 C  px               35     -0.746843   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742401D+00
+              MO Center=  4.4D-01, -2.8D-01,  2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.718810   6 C  s                 6     -1.921773   1 C  s         
+    45     -1.876876  10 C  s                15     -1.788551   2 C  s         
+    16     -1.665504   2 C  px               26     -1.311415   6 C  s         
+    31     -0.947791   6 C  px               41      0.949118  10 C  s         
+     2      0.938820   1 C  s                18     -0.782946   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.913143D+00
+              MO Center=  3.8D-02, -9.7D-02,  1.9D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.934798   2 C  s                45     -2.689637  10 C  s         
+     6     -2.658367   1 C  s                30     -2.186515   6 C  s         
+    11     -1.623175   2 C  s                41      0.961140  10 C  s         
+     2      0.953322   1 C  s                 7     -0.612111   1 C  px        
+    31      0.584791   6 C  px               24      0.494566   5 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.032960D+00
+              MO Center= -5.1D-01,  1.5D-01, -2.5D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.048539   1 C  s                45     -4.022954  10 C  s         
+    17      2.232956   2 C  py               16      1.587840   2 C  px        
+     2     -1.494727   1 C  s                41      1.486886  10 C  s         
+    18     -0.982908   2 C  pz               32     -0.873293   6 C  py        
+     7      0.757000   1 C  px               47      0.730176  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16408596 y =  -0.23777639 z =   0.08401581
+
+ moments of inertia (a.u.)
+ ------------------
+         217.306455833382         -23.351724816550         -24.231429156975
+         -23.351724816550         252.016640357937          79.476469771343
+         -24.231429156975          79.476469771343         341.729752997237
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.161097     -2.118070     -2.118070      4.075043
+     1   0 1 0      0.071799      3.563703      3.563703     -7.055606
+     1   0 0 1     -0.088360     -1.072916     -1.072916      2.057472
+
+     2   2 0 0    -19.134097    -70.903303    -70.903303    122.672510
+     2   1 1 0      0.304684     -7.186377     -7.186377     14.677438
+     2   1 0 1      0.197197     -7.338596     -7.338596     14.874389
+     2   0 2 0    -19.440810    -61.136580    -61.136580    102.832351
+     2   0 1 1     -0.785697     24.899780     24.899780    -50.585258
+     2   0 0 2    -20.384534    -32.344242    -32.344242     44.303949
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.247364  -1.575149   0.357211   -0.002046  -0.000757   0.000134
+   2 C       0.327918  -0.313768   0.179375    0.000668   0.000178   0.000729
+   3 H      -2.971391  -1.995940  -1.544740   -0.000096   0.000068  -0.001005
+   4 H      -3.611176  -0.303750   1.272716   -0.000298   0.000888   0.000068
+   5 H      -2.142108  -3.337438   1.434675    0.000743  -0.000350   0.000168
+   6 C       2.410896  -1.306260   1.201851    0.000883  -0.000519   0.000614
+   7 H       2.368566  -3.083639   2.232608   -0.000375  -0.001302   0.000453
+   8 H       4.231471  -0.369284   1.024142    0.000703   0.001251  -0.000878
+   9 H      -0.256909   1.809390  -3.247691   -0.000039  -0.001413  -0.000316
+  10 C       0.363935   2.150410  -1.295542   -0.000678   0.001522  -0.001598
+  11 H      -0.940602   3.524513  -0.442211   -0.000601   0.000527   0.001067
+  12 H       2.264878   2.969139  -1.329393    0.001137  -0.000092   0.000565
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   9 energy=       -156.373164
+ string: sum0,sum0_old=   1.2503068873466971E-003   1.5522637658700457E-003                    1 T   1.0000000000000000                         6
+ string: gmax,grms,xrms,xmax=   1.5577982567070311E-002   1.8636187075349280E-003   8.9904730600185966E-003  0.17980284380123573     
+@zts     6   0.008990   0.179803   -156.3659875   -156.3725521   -156.3732425   -156.3659875   -156.3715337     92.9
+ string: Path Energy #                    6
+ string:                     1  -156.36598746779262     
+ string:                     2  -156.36911752654089     
+ string:                     3  -156.37112265552261     
+ string:                     4  -156.37205590386378     
+ string:                     5  -156.37233606856583     
+ string:                     6  -156.37255212870684     
+ string:                     7  -156.37277127199059     
+ string:                     8  -156.37298713380332     
+ string:                     9  -156.37316435173460     
+ string:                    10  -156.37324254913509     
+ string: iteration #                    7
+ string: Fixed Point step
+ string: <g|s>=   2.2297873447137728E-004
+ string: <s|s>=   1.9497813794516754E-003
+ string: running bead                     2
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     93.0
+   Time prior to 1st pass:     93.0
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3692887119 -2.76D+02  8.51D-05  1.65D-05    93.1
+ d= 0,ls=0.0,diis     2   -156.3692906746 -1.96D-06  4.70D-05  3.10D-06    93.1
+ d= 0,ls=0.0,diis     3   -156.3692907490 -7.44D-08  2.65D-05  2.49D-06    93.1
+ d= 0,ls=0.0,diis     4   -156.3692910615 -3.12D-07  5.46D-06  1.85D-07    93.2
+
+
+         Total DFT energy =     -156.369291061476
+      One electron energy =     -445.792850714329
+           Coulomb energy =      194.172487882719
+    Exchange-Corr. energy =      -24.604245351189
+ Nuclear repulsion energy =      119.855317121325
+
+ Numeric. integr. density =       31.999990190534
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012699D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.4D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985385   2 C  s                11      0.110219   2 C  s         
+    15     -0.096202   2 C  s                30      0.033595   6 C  s         
+     1     -0.026641   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011358D+01
+              MO Center= -1.2D+00, -8.0D-01,  1.8D-01, r^2= 9.0D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.981413   1 C  s                 2      0.112277   1 C  s         
+    40     -0.095806  10 C  s                 6     -0.095287   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011081D+01
+              MO Center=  1.9D-01,  1.1D+00, -6.4D-01, r^2= 9.0D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.981368  10 C  s                41      0.111929  10 C  s         
+     1      0.094490   1 C  s                45     -0.093498  10 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009883D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.1D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985161   6 C  s                26      0.106589   6 C  s         
+    30     -0.081628   6 C  s                15      0.025629   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.067957D-01
+              MO Center=  1.2D-01, -1.1D-01,  5.0D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.332743   2 C  s                45      0.247246  10 C  s         
+     6      0.229641   1 C  s                30      0.194890   6 C  s         
+    11      0.171125   2 C  s                10     -0.162488   2 C  s         
+    26      0.112023   6 C  s                40     -0.103470  10 C  s         
+    41      0.102387  10 C  s                25     -0.101393   6 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.912011D-01
+              MO Center= -5.7D-01, -8.8D-02, -1.1D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.508425   1 C  s                45     -0.409872  10 C  s         
+     1     -0.166109   1 C  s                 2      0.156959   1 C  s         
+    40      0.133647  10 C  s                41     -0.125480  10 C  s         
+    13     -0.100684   2 C  py               23      0.100979   5 H  s         
+    12     -0.100167   2 C  px               19      0.093804   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.786085D-01
+              MO Center=  5.0D-01, -1.2D-01,  1.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.414951   6 C  s                45     -0.351894  10 C  s         
+     6     -0.214779   1 C  s                26      0.172806   6 C  s         
+    25     -0.164313   6 C  s                12      0.152320   2 C  px        
+    40      0.114675  10 C  s                41     -0.109776  10 C  s         
+    34      0.097674   7 H  s                13     -0.097078   2 C  py        
+
+ Vector    8  Occ=2.000000D+00  E=-5.182166D-01
+              MO Center=  4.4D-01, -2.7D-01,  2.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.470165   2 C  s                30     -0.279293   6 C  s         
+    45     -0.198361  10 C  s                 6     -0.186527   1 C  s         
+    27     -0.179541   6 C  px                3      0.146389   1 C  px        
+    43     -0.143227  10 C  py               11      0.137697   2 C  s         
+    10     -0.134235   2 C  s                36     -0.125665   8 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.515569D-01
+              MO Center=  4.4D-01, -3.0D-01,  2.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.224131   6 C  py                3     -0.165550   1 C  px        
+    34     -0.157442   7 H  s                32      0.141354   6 C  py        
+    13      0.138313   2 C  py               36      0.134712   8 H  s         
+    12      0.133981   2 C  px               35     -0.126431   7 H  s         
+    43     -0.124386  10 C  py               27      0.120216   6 C  px        
+
+ Vector   10  Occ=2.000000D+00  E=-4.443040D-01
+              MO Center=  2.0D-01, -1.6D-01,  1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      0.191396   6 C  px                4      0.186485   1 C  py        
+    12     -0.178544   2 C  px               42     -0.179236  10 C  px        
+    23     -0.150054   5 H  s                51     -0.149691  12 H  s         
+    30      0.137883   6 C  s                43     -0.137089  10 C  py        
+     8      0.132593   1 C  py               46     -0.131719  10 C  px        
+
+ Vector   11  Occ=2.000000D+00  E=-4.363043D-01
+              MO Center= -4.1D-01,  3.0D-01, -3.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.234981  10 C  pz               38     -0.169973   9 H  s         
+    48      0.168969  10 C  pz                5      0.158741   1 C  pz        
+    39     -0.150647   9 H  s                 4      0.145439   1 C  py        
+    21      0.129282   4 H  s                49      0.128019  11 H  s         
+    43      0.124894  10 C  py               22      0.117429   4 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.881023D-01
+              MO Center= -8.5D-01, -1.5D-02, -3.2D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.278459   1 C  pz                9      0.222315   1 C  pz        
+    19     -0.193019   3 H  s                44     -0.188952  10 C  pz        
+    20     -0.178089   3 H  s                21      0.151385   4 H  s         
+    48     -0.151158  10 C  pz               38      0.148501   9 H  s         
+    43     -0.148254  10 C  py               49     -0.140266  11 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.701599D-01
+              MO Center= -3.1D-01, -5.5D-01,  2.8D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.209937   1 C  py               23     -0.196430   5 H  s         
+    27     -0.194271   6 C  px               24     -0.183906   5 H  s         
+     8      0.170784   1 C  py                3     -0.166525   1 C  px        
+    42      0.145674  10 C  px                5     -0.142795   1 C  pz        
+    36     -0.142955   8 H  s                37     -0.142332   8 H  s         
+
+ Vector   14  Occ=2.000000D+00  E=-3.596109D-01
+              MO Center=  2.1D-01,  5.4D-01, -2.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.271209  10 C  px               12     -0.231131   2 C  px        
+    46      0.226084  10 C  px               51      0.182989  12 H  s         
+    52      0.181915  12 H  s                 3      0.177213   1 C  px        
+    27      0.157399   6 C  px               50     -0.144900  11 H  s         
+    16     -0.143234   2 C  px                7      0.136416   1 C  px        
+
+ Vector   15  Occ=2.000000D+00  E=-3.332329D-01
+              MO Center=  3.0D-01, -2.0D-01,  1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.253342   2 C  py               43     -0.216069  10 C  py        
+    17      0.175715   2 C  py                3     -0.173966   1 C  px        
+    44      0.170853  10 C  pz               35      0.165444   7 H  s         
+    47     -0.165774  10 C  py                4     -0.158821   1 C  py        
+    28     -0.153731   6 C  py               34      0.149489   7 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.407528D-01
+              MO Center=  6.0D-01, -3.7D-01,  2.9D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.329325   6 C  pz               29      0.303157   6 C  pz        
+    18      0.282671   2 C  pz               14      0.273308   2 C  pz        
+    32      0.184456   6 C  py               28      0.173800   6 C  py        
+    13      0.136166   2 C  py               17      0.135413   2 C  py        
+    39      0.132759   9 H  s                20      0.127785   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.753872D-02
+              MO Center=  5.2D-01, -3.6D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.551630   6 C  pz               18      0.537570   2 C  pz        
+    20      0.339939   3 H  s                14      0.327152   2 C  pz        
+    32     -0.319696   6 C  py               17      0.297305   2 C  py        
+    39      0.291673   9 H  s                29     -0.290047   6 C  pz        
+    22     -0.211443   4 H  s                50     -0.199466  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.183174D-01
+              MO Center= -2.4D-01,  7.0D-02, -1.6D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.240750   1 C  s                45      1.223174  10 C  s         
+    22     -0.667340   4 H  s                39     -0.655610   9 H  s         
+    50     -0.643495  11 H  s                52     -0.645413  12 H  s         
+    24     -0.636313   5 H  s                30      0.638109   6 C  s         
+    20     -0.630781   3 H  s                37     -0.534186   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.555072D-01
+              MO Center= -2.9D-02,  2.0D-01, -1.3D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.864254  12 H  s                46     -0.799568  10 C  px        
+    24      0.782051   5 H  s                50     -0.682753  11 H  s         
+    39     -0.657065   9 H  s                22     -0.589480   4 H  s         
+    37      0.567669   8 H  s                 8      0.479509   1 C  py        
+    20     -0.467728   3 H  s                30     -0.441806   6 C  s         
+
+ Vector   20  Occ=0.000000D+00  E= 1.684554D-01
+              MO Center=  5.2D-01, -5.6D-01,  4.5D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.034038   7 H  s                37     -0.904187   8 H  s         
+    24      0.703114   5 H  s                32      0.680577   6 C  py        
+     8      0.610011   1 C  py               52     -0.464468  12 H  s         
+    22     -0.415131   4 H  s                50      0.403285  11 H  s         
+     6      0.394813   1 C  s                46      0.383636  10 C  px        
+
+ Vector   21  Occ=0.000000D+00  E= 1.834131D-01
+              MO Center= -7.2D-01,  8.5D-02, -3.0D-01, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.780232   1 C  s                45     -1.537302  10 C  s         
+    20     -0.850679   3 H  s                22     -0.843303   4 H  s         
+    39      0.780907   9 H  s                24     -0.760474   5 H  s         
+    50      0.709299  11 H  s                52      0.701746  12 H  s         
+     7     -0.307815   1 C  px               47     -0.237186  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.901594D-01
+              MO Center=  1.1D-01, -9.0D-02, -2.1D-01, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.121798   6 C  s                39      0.888186   9 H  s         
+    37     -0.738679   8 H  s                20      0.672358   3 H  s         
+    35     -0.666960   7 H  s                50     -0.655660  11 H  s         
+    22     -0.649981   4 H  s                45     -0.623976  10 C  s         
+    48      0.586133  10 C  pz                8      0.519308   1 C  py        
+
+ Vector   23  Occ=0.000000D+00  E= 1.997873D-01
+              MO Center=  2.0D-01, -2.0D-01,  2.8D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.430247   6 C  s                35     -0.877863   7 H  s         
+    45     -0.785250  10 C  s                37     -0.770321   8 H  s         
+    22      0.733785   4 H  s                 9     -0.685673   1 C  pz        
+    20     -0.661786   3 H  s                50      0.629110  11 H  s         
+    52      0.628207  12 H  s                 6     -0.522508   1 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.077992D-01
+              MO Center= -8.1D-01,  3.0D-01, -5.5D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.064987   3 H  s                39     -1.035573   9 H  s         
+    50      1.002495  11 H  s                 9      0.835910   1 C  pz        
+    22     -0.834120   4 H  s                48     -0.809384  10 C  pz        
+    47     -0.529470  10 C  py                8      0.323917   1 C  py        
+    45     -0.264143  10 C  s                52      0.262928  12 H  s         
+
+ Vector   25  Occ=0.000000D+00  E= 2.352476D-01
+              MO Center=  2.0D-01, -1.8D-01,  2.3D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.067081   5 H  s                52     -1.009942  12 H  s         
+    35     -0.816764   7 H  s                46      0.817577  10 C  px        
+     8      0.683867   1 C  py               37      0.685736   8 H  s         
+    22     -0.613574   4 H  s                45      0.582216  10 C  s         
+    50      0.571414  11 H  s                32     -0.475886   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.549936D-01
+              MO Center= -2.5D-01, -3.7D-02, -9.9D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.862988   2 C  s                 6     -1.113710   1 C  s         
+    45     -1.072979  10 C  s                 7     -1.000086   1 C  px        
+    47      0.974382  10 C  py               30     -0.731477   6 C  s         
+    16     -0.609364   2 C  px                8     -0.531155   1 C  py        
+    48     -0.372620  10 C  pz               46      0.369075  10 C  px        
+
+ Vector   27  Occ=0.000000D+00  E= 3.451510D-01
+              MO Center=  3.0D-01, -1.4D-01,  9.9D-02, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.787344   2 C  py               16      1.347774   2 C  px        
+     7      1.274135   1 C  px               32     -1.212363   6 C  py        
+    45     -1.209752  10 C  s                37      1.151245   8 H  s         
+    47      1.138494  10 C  py                6      1.123280   1 C  s         
+    35     -1.096480   7 H  s                18     -0.770195   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.332586D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.921167   6 C  s                16     -2.592913   2 C  px        
+    31     -2.434776   6 C  px               15     -2.329340   2 C  s         
+    17      1.274492   2 C  py               32      1.172402   6 C  py        
+    18     -1.148699   2 C  pz               33     -0.982412   6 C  pz        
+     8     -0.853578   1 C  py               46      0.814893  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.500981D-01
+              MO Center= -4.0D-01,  9.9D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.587694  10 C  px                8      0.570883   1 C  py        
+    42      0.461576  10 C  px                4     -0.452438   1 C  py        
+     9     -0.370879   1 C  pz               23      0.365093   5 H  s         
+    51      0.355312  12 H  s                47     -0.346480  10 C  py        
+    15     -0.307430   2 C  s                27     -0.301613   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.896768D-01
+              MO Center= -3.6D-01, -5.6D-01,  1.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.068487   1 C  px                3     -0.701890   1 C  px        
+    16      0.633178   2 C  px               32     -0.563021   6 C  py        
+    46     -0.444953  10 C  px               31     -0.408799   6 C  px        
+     6      0.358544   1 C  s                48     -0.352584  10 C  pz        
+    27      0.320328   6 C  px               15     -0.291487   2 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.050731D-01
+              MO Center=  4.0D-01, -4.1D-02,  3.3D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.834605  10 C  py               29     -0.603882   6 C  pz        
+     9      0.573142   1 C  pz               33      0.551200   6 C  pz        
+    43     -0.453480  10 C  py               17      0.390565   2 C  py        
+    14     -0.382499   2 C  pz               16     -0.333638   2 C  px        
+    49     -0.282645  11 H  s                 5     -0.274143   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.175006D-01
+              MO Center=  1.7D-01,  2.0D-01, -2.9D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.701303   2 C  px               47     -0.689348  10 C  py        
+    48      0.652598  10 C  pz                8      0.612729   1 C  py        
+    15     -0.577171   2 C  s                43      0.497444  10 C  py        
+     7      0.493073   1 C  px               44     -0.480372  10 C  pz        
+    30     -0.430353   6 C  s                18      0.411412   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.676506D-01
+              MO Center= -3.0D-01,  1.5D-01, -9.6D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.926084  10 C  pz                9     -0.742594   1 C  pz        
+    47      0.609572  10 C  py               44     -0.583693  10 C  pz        
+     8     -0.579522   1 C  py                5      0.457864   1 C  pz        
+    19     -0.342363   3 H  s                38      0.342351   9 H  s         
+     4      0.319094   1 C  py               21      0.309689   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.154726D-01
+              MO Center=  5.9D-01, -2.4D-01,  3.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.688295   6 C  pz               29     -0.609195   6 C  pz        
+    17     -0.569058   2 C  py               32      0.537784   6 C  py        
+    16      0.530676   2 C  px               30     -0.504156   6 C  s         
+    28     -0.478536   6 C  py               48     -0.459917  10 C  pz        
+     9     -0.327645   1 C  pz               14      0.321420   2 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.424268D-01
+              MO Center=  3.8D-01, -6.6D-02,  1.5D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.811501   2 C  px               17      0.769401   2 C  py        
+    13     -0.647814   2 C  py               47      0.634545  10 C  py        
+    30     -0.536510   6 C  s                 8      0.509251   1 C  py        
+    34      0.473281   7 H  s                48     -0.455800  10 C  pz        
+     9     -0.393876   1 C  pz               51     -0.377150  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.523949D-01
+              MO Center=  9.1D-01, -4.7D-01,  4.7D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.644521   1 C  px               36     -0.645607   8 H  s         
+    12     -0.586968   2 C  px               31      0.500106   6 C  px        
+    16      0.463087   2 C  px               17      0.461285   2 C  py        
+    30      0.455910   6 C  s                34     -0.437657   7 H  s         
+    27     -0.412607   6 C  px               46      0.342832  10 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.814063D-01
+              MO Center= -9.5D-02, -3.2D-01,  2.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.546223   2 C  pz                9     -1.012219   1 C  pz        
+    16      1.001626   2 C  px               30     -0.942141   6 C  s         
+    45      0.736085  10 C  s                46     -0.695803  10 C  px        
+    14     -0.633602   2 C  pz                6      0.572288   1 C  s         
+    17     -0.527658   2 C  py                7     -0.481730   1 C  px        
+
+ Vector   38  Occ=0.000000D+00  E= 9.333068D-01
+              MO Center= -1.8D-01, -2.1D-02, -8.3D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.195268   1 C  py               16      1.186712   2 C  px        
+    17     -1.093391   2 C  py               48      0.994963  10 C  pz        
+    30     -0.889426   6 C  s                46     -0.834360  10 C  px        
+     9      0.718649   1 C  pz               47      0.718782  10 C  py        
+    22     -0.710417   4 H  s                50     -0.708981  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.762645D-01
+              MO Center= -6.5D-01,  1.6D-02, -3.0D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.907579   2 C  px               30     -0.811968   6 C  s         
+    18      0.695913   2 C  pz                9     -0.551731   1 C  pz        
+    20     -0.554392   3 H  s                 8      0.533555   1 C  py        
+    19      0.532289   3 H  s                17     -0.506588   2 C  py        
+    38      0.481671   9 H  s                21      0.473821   4 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.934194D-01
+              MO Center=  2.0D-01,  9.1D-02, -7.8D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.426454  10 C  px               17     -1.015020   2 C  py        
+    16     -0.931661   2 C  px               52     -0.896919  12 H  s         
+     6     -0.783085   1 C  s                 9     -0.766425   1 C  pz        
+     8      0.761949   1 C  py               24      0.700725   5 H  s         
+    37     -0.696098   8 H  s                42     -0.683196  10 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.042371D+00
+              MO Center= -6.0D-01, -4.0D-02, -2.8D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.829447   3 H  s                18      0.695959   2 C  pz        
+    19     -0.633495   3 H  s                37     -0.537411   8 H  s         
+    50     -0.532463  11 H  s                39      0.524100   9 H  s         
+    21      0.511258   4 H  s                31      0.490202   6 C  px        
+    49      0.485261  11 H  s                22     -0.474062   4 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.056025D+00
+              MO Center=  6.3D-01, -4.6D-01,  4.5D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.378342   6 C  py               35      1.224296   7 H  s         
+    37     -1.218762   8 H  s                31      0.876256   6 C  px        
+    46     -0.792323  10 C  px               22      0.768924   4 H  s         
+    28     -0.681193   6 C  py                8     -0.597710   1 C  py        
+    52      0.556452  12 H  s                33     -0.538973   6 C  pz        
+
+ Vector   43  Occ=0.000000D+00  E= 1.084174D+00
+              MO Center= -4.5D-01,  3.3D-01, -7.7D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.118344   9 H  s                20     -0.905477   3 H  s         
+    38     -0.737458   9 H  s                50     -0.712167  11 H  s         
+    22      0.650772   4 H  s                19      0.553380   3 H  s         
+    48      0.474456  10 C  pz                9     -0.428265   1 C  pz        
+    51      0.422760  12 H  s                44     -0.416204  10 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.087941D+00
+              MO Center= -4.7D-01, -1.6D-01,  1.8D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.794371   5 H  s                32     -0.606323   6 C  py        
+    24     -0.595625   5 H  s                51     -0.550689  12 H  s         
+    49      0.513773  11 H  s                22      0.502442   4 H  s         
+    21     -0.497770   4 H  s                31     -0.500202   6 C  px        
+    46      0.498446  10 C  px               50     -0.480152  11 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.115847D+00
+              MO Center=  1.0D-01, -2.2D-01,  1.4D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.032954   5 H  s                51     -0.742028  12 H  s         
+    52      0.735405  12 H  s                23     -0.725268   5 H  s         
+    35     -0.617187   7 H  s                30      0.550209   6 C  s         
+    37     -0.523594   8 H  s                 6     -0.503273   1 C  s         
+    31      0.498810   6 C  px               16     -0.374767   2 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.147033D+00
+              MO Center= -9.9D-02,  4.9D-01, -3.7D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.032802  10 C  py               52     -0.964869  12 H  s         
+    17      0.714262   2 C  py               16     -0.626418   2 C  px        
+     6     -0.609564   1 C  s                50     -0.596754  11 H  s         
+    24      0.590165   5 H  s                46      0.586480  10 C  px        
+    31     -0.571182   6 C  px               38      0.527671   9 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.164237D+00
+              MO Center= -1.2D-02, -2.8D-01,  2.0D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.607776   2 C  px               30     -1.579556   6 C  s         
+    31      1.367087   6 C  px               17     -1.277735   2 C  py        
+    18      1.128121   2 C  pz               45      0.863547  10 C  s         
+     8      0.784274   1 C  py               35     -0.717056   7 H  s         
+    15      0.636605   2 C  s                12     -0.633299   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.429196D+00
+              MO Center=  5.0D-01, -3.4D-01,  2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.335863   6 C  s                26     -1.263182   6 C  s         
+    11     -0.926288   2 C  s                15      0.880697   2 C  s         
+    16     -0.846928   2 C  px               37     -0.627394   8 H  s         
+    35     -0.600459   7 H  s                 2     -0.548929   1 C  s         
+    45      0.540775  10 C  s                41     -0.527609  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.515735D+00
+              MO Center=  6.6D-01, -4.5D-01,  3.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.088333   2 C  py               32     -2.264819   6 C  py        
+    16      2.236980   2 C  px               45     -1.597060  10 C  s         
+    31     -1.435582   6 C  px               18     -1.343057   2 C  pz        
+     6      1.307153   1 C  s                33      1.039942   6 C  pz        
+     7      0.823490   1 C  px               35     -0.820742   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.752737D+00
+              MO Center=  4.3D-01, -2.5D-01,  1.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.620162   6 C  s                 6     -2.187761   1 C  s         
+    16     -1.821277   2 C  px               45     -1.770013  10 C  s         
+    15     -1.642277   2 C  s                26     -1.282856   6 C  s         
+     2      0.984153   1 C  s                41      0.972555  10 C  s         
+    31     -0.829497   6 C  px               32      0.731568   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.903679D+00
+              MO Center=  1.4D-01, -2.4D-03,  3.5D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.094685   2 C  s                45     -2.937063  10 C  s         
+    30     -2.381749   6 C  s                 6     -2.251002   1 C  s         
+    11     -1.651248   2 C  s                41      1.039102  10 C  s         
+     2      0.785800   1 C  s                31      0.639220   6 C  px        
+    47      0.560724  10 C  py                7     -0.545954   1 C  px        
+
+ Vector   52  Occ=0.000000D+00  E= 2.044057D+00
+              MO Center= -5.8D-01,  8.1D-02, -1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.263729   1 C  s                45     -3.839839  10 C  s         
+    17      2.178228   2 C  py               16      1.652450   2 C  px        
+     2     -1.556468   1 C  s                41      1.438786  10 C  s         
+    18     -0.869934   2 C  pz                7      0.797793   1 C  px        
+    32     -0.793545   6 C  py               47      0.758808  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16219251 y =  -0.23527740 z =   0.10865202
+
+ moments of inertia (a.u.)
+ ------------------
+         209.418168830667         -22.970010439941         -21.980668390336
+         -22.970010439941         248.385748084204          74.766172088470
+         -21.980668390336          74.766172088470         340.489826131588
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.158780     -2.119958     -2.119958      4.081137
+     1   0 1 0      0.046095      3.577334      3.577334     -7.108572
+     1   0 0 1     -0.113168     -1.409780     -1.409780      2.706391
+
+     2   2 0 0    -19.128596    -71.356751    -71.356751    123.584906
+     2   1 1 0      0.361202     -7.098461     -7.098461     14.558124
+     2   1 0 1      0.057188     -6.681879     -6.681879     13.420945
+     2   0 2 0    -19.437311    -60.169550    -60.169550    100.901788
+     2   0 1 1     -0.570589     23.491857     23.491857    -47.554303
+     2   0 0 2    -20.490080    -30.784599    -30.784599     41.079119
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.260678  -1.549646   0.362256   -0.000420   0.000669  -0.002020
+   2 C       0.303710  -0.281589   0.273307   -0.000860   0.001360  -0.001377
+   3 H      -2.887771  -2.081941  -1.549400   -0.001802  -0.000927  -0.000823
+   4 H      -3.693419  -0.264097   1.129448    0.000224   0.000005  -0.001322
+   5 H      -2.190042  -3.255086   1.518394    0.001506   0.001867  -0.001348
+   6 C       2.419366  -1.315051   1.148280   -0.000627   0.000155  -0.005534
+   7 H       2.407853  -3.086516   2.163397   -0.001971   0.004019  -0.000477
+   8 H       4.217483  -0.357853   0.902567   -0.000957   0.001644  -0.002313
+   9 H       0.031056   1.465688  -3.148800    0.005683  -0.014921   0.006791
+  10 C       0.374125   2.134022  -1.218797   -0.001241   0.001749   0.001607
+  11 H      -1.047502   3.492756  -0.546693    0.001382   0.002978   0.007035
+  12 H       2.224343   3.052069  -1.152797   -0.000917   0.001403  -0.000219
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   2 energy=       -156.369291
+ string: running bead                     3
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     93.4
+   Time prior to 1st pass:     93.4
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3712226842 -2.76D+02  1.79D-04  7.78D-05    93.5
+ d= 0,ls=0.0,diis     2   -156.3712340880 -1.14D-05  9.95D-05  1.54D-05    93.5
+ d= 0,ls=0.0,diis     3   -156.3712345828 -4.95D-07  5.77D-05  1.14D-05    93.6
+ d= 0,ls=0.0,diis     4   -156.3712359955 -1.41D-06  1.27D-05  1.02D-06    93.6
+ d= 0,ls=0.0,diis     5   -156.3712361293 -1.34D-07  1.25D-06  4.05D-09    93.6
+
+
+         Total DFT energy =     -156.371236129286
+      One electron energy =     -445.234042888410
+           Coulomb energy =      193.889027571475
+    Exchange-Corr. energy =      -24.597252488338
+ Nuclear repulsion energy =      119.571031675987
+
+ Numeric. integr. density =       31.999994626383
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012836D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.4D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985469   2 C  s                11      0.110111   2 C  s         
+    15     -0.095550   2 C  s                30      0.033264   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011338D+01
+              MO Center= -1.2D+00, -7.9D-01,  1.8D-01, r^2= 1.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.977964   1 C  s                40     -0.126964  10 C  s         
+     2      0.111954   1 C  s                 6     -0.095136   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011131D+01
+              MO Center=  1.7D-01,  1.1D+00, -6.4D-01, r^2= 1.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.977819  10 C  s                 1      0.125721   1 C  s         
+    41      0.111382  10 C  s                45     -0.092611  10 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010032D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.2D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985120   6 C  s                26      0.106501   6 C  s         
+    30     -0.081191   6 C  s                15      0.025402   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.048861D-01
+              MO Center=  1.2D-01, -1.2D-01,  5.6D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.332723   2 C  s                45      0.244255  10 C  s         
+     6      0.234509   1 C  s                30      0.196217   6 C  s         
+    11      0.171138   2 C  s                10     -0.162129   2 C  s         
+    26      0.112419   6 C  s                25     -0.101773   6 C  s         
+    40     -0.102235  10 C  s                41      0.101398  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.906641D-01
+              MO Center= -5.5D-01, -4.9D-02, -1.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.501120   1 C  s                45     -0.418367  10 C  s         
+     1     -0.163915   1 C  s                 2      0.154926   1 C  s         
+    40      0.136598  10 C  s                41     -0.128434  10 C  s         
+    13     -0.100413   2 C  py               23      0.099551   5 H  s         
+    12     -0.097545   2 C  px               19      0.092865   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.785112D-01
+              MO Center=  4.9D-01, -1.3D-01,  1.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.415248   6 C  s                45     -0.347020  10 C  s         
+     6     -0.225531   1 C  s                26      0.172531   6 C  s         
+    25     -0.163873   6 C  s                12      0.153089   2 C  px        
+    40      0.113050  10 C  s                41     -0.108233  10 C  s         
+    34      0.096441   7 H  s                13     -0.093488   2 C  py        
+
+ Vector    8  Occ=2.000000D+00  E=-5.189297D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.468363   2 C  s                30     -0.281774   6 C  s         
+    45     -0.191978  10 C  s                 6     -0.187033   1 C  s         
+    27     -0.179413   6 C  px                3      0.143610   1 C  px        
+    43     -0.141227  10 C  py               11      0.138254   2 C  s         
+    10     -0.134515   2 C  s                34     -0.125656   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.511535D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.226321   6 C  py                3     -0.170537   1 C  px        
+    34     -0.156615   7 H  s                13      0.145368   2 C  py        
+    32      0.144392   6 C  py               36      0.135182   8 H  s         
+    12      0.133857   2 C  px               35     -0.125875   7 H  s         
+    42      0.124400  10 C  px               27      0.121016   6 C  px        
+
+ Vector   10  Occ=2.000000D+00  E=-4.439106D-01
+              MO Center=  1.6D-01, -1.8D-01,  1.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.193848   1 C  py               27      0.193278   6 C  px        
+    42     -0.178273  10 C  px               12     -0.176904   2 C  px        
+    23     -0.154153   5 H  s                51     -0.147528  12 H  s         
+     8      0.138479   1 C  py               30      0.131756   6 C  s         
+    43     -0.131852  10 C  py               46     -0.131246  10 C  px        
+
+ Vector   11  Occ=2.000000D+00  E=-4.337909D-01
+              MO Center= -4.7D-01,  2.7D-01, -3.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.225101  10 C  pz                5      0.180203   1 C  pz        
+    48      0.163857  10 C  pz               38     -0.162107   9 H  s         
+    39     -0.145531   9 H  s                 4      0.137838   1 C  py        
+    43      0.133727  10 C  py                9      0.131522   1 C  pz        
+    49      0.130673  11 H  s                21      0.128335   4 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.867906D-01
+              MO Center= -8.0D-01,  7.1D-02, -3.6D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.266525   1 C  pz                9      0.212786   1 C  pz        
+    44     -0.203404  10 C  pz               19     -0.185437   3 H  s         
+    20     -0.170075   3 H  s                48     -0.161971  10 C  pz        
+    38      0.158713   9 H  s                43     -0.152707  10 C  py        
+    21      0.151730   4 H  s                49     -0.142007  11 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.697190D-01
+              MO Center= -2.6D-01, -4.8D-01,  2.4D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.209607   1 C  py               23     -0.195200   5 H  s         
+    24     -0.183511   5 H  s                27     -0.181285   6 C  px        
+     8      0.169405   1 C  py               42      0.167934  10 C  px        
+     3     -0.150115   1 C  px                5     -0.145195   1 C  pz        
+    36     -0.140494   8 H  s                37     -0.138039   8 H  s         
+
+ Vector   14  Occ=2.000000D+00  E=-3.622520D-01
+              MO Center=  2.0D-01,  4.6D-01, -2.1D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.257402  10 C  px               12     -0.229315   2 C  px        
+    46      0.214995  10 C  px                3      0.176432   1 C  px        
+    51      0.168470  12 H  s                27      0.166035   6 C  px        
+    52      0.164247  12 H  s                50     -0.145481  11 H  s         
+    16     -0.142577   2 C  px                7      0.135783   1 C  px        
+
+ Vector   15  Occ=2.000000D+00  E=-3.333002D-01
+              MO Center=  2.9D-01, -2.1D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.242449   2 C  py               43     -0.214204  10 C  py        
+     3     -0.187635   1 C  px               17      0.167726   2 C  py        
+    47     -0.165672  10 C  py                4     -0.159261   1 C  py        
+    35      0.159179   7 H  s                44      0.156982  10 C  pz        
+    28     -0.149288   6 C  py               37     -0.148179   8 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.410403D-01
+              MO Center=  6.0D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.331815   6 C  pz               29      0.305459   6 C  pz        
+    18      0.278525   2 C  pz               14      0.269090   2 C  pz        
+    32      0.180146   6 C  py               28      0.169122   6 C  py        
+    13      0.144793   2 C  py               17      0.142253   2 C  py        
+    39      0.130784   9 H  s                20      0.127908   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.649467D-02
+              MO Center=  5.2D-01, -3.5D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.555270   6 C  pz               18      0.529238   2 C  pz        
+    14      0.324848   2 C  pz               20      0.324072   3 H  s         
+    32     -0.310881   6 C  py               17      0.304212   2 C  py        
+    39      0.297848   9 H  s                29     -0.293185   6 C  pz        
+    22     -0.214371   4 H  s                50     -0.200727  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.189940D-01
+              MO Center= -2.1D-01,  5.6D-02, -1.4D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.248447   1 C  s                45      1.219789  10 C  s         
+    52     -0.668043  12 H  s                22     -0.662495   4 H  s         
+    24     -0.652015   5 H  s                30      0.646800   6 C  s         
+    50     -0.639061  11 H  s                20     -0.627297   3 H  s         
+    39     -0.629657   9 H  s                37     -0.544850   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.569610D-01
+              MO Center= -6.1D-02,  2.3D-01, -1.4D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.859434  12 H  s                46     -0.803144  10 C  px        
+    24      0.744187   5 H  s                50     -0.700044  11 H  s         
+    39     -0.647161   9 H  s                22     -0.634715   4 H  s         
+    37      0.584409   8 H  s                20     -0.508070   3 H  s         
+     8      0.476636   1 C  py               31     -0.443411   6 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.676357D-01
+              MO Center=  5.0D-01, -5.8D-01,  4.5D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.057398   7 H  s                37     -0.868759   8 H  s         
+    32      0.682993   6 C  py               24      0.664597   5 H  s         
+     8      0.582300   1 C  py                6      0.460059   1 C  s         
+    45     -0.437418  10 C  s                22     -0.425621   4 H  s         
+    52     -0.424427  12 H  s                50      0.405595  11 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.836901D-01
+              MO Center= -6.7D-01,  5.6D-02, -2.9D-01, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.755060   1 C  s                45     -1.547567  10 C  s         
+    20     -0.842693   3 H  s                24     -0.839278   5 H  s         
+    39      0.768826   9 H  s                22     -0.761054   4 H  s         
+    50      0.733466  11 H  s                52      0.702322  12 H  s         
+     7     -0.287987   1 C  px               37      0.270801   8 H  s         
+
+ Vector   22  Occ=0.000000D+00  E= 1.898074D-01
+              MO Center=  3.1D-01, -1.7D-01, -1.2D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.259323   6 C  s                39      0.850915   9 H  s         
+    37     -0.815025   8 H  s                45     -0.769303  10 C  s         
+    35     -0.744793   7 H  s                22     -0.618876   4 H  s         
+    20      0.597789   3 H  s                52      0.556733  12 H  s         
+    50     -0.519126  11 H  s                48      0.514887  10 C  pz        
+
+ Vector   23  Occ=0.000000D+00  E= 1.999824D-01
+              MO Center= -9.4D-02, -2.4D-01,  2.0D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.292240   6 C  s                22      0.813949   4 H  s         
+    35     -0.804039   7 H  s                20     -0.799432   3 H  s         
+     9     -0.788470   1 C  pz               37     -0.667814   8 H  s         
+    45     -0.660604  10 C  s                50      0.640793  11 H  s         
+    52      0.529735  12 H  s                48     -0.521698  10 C  pz        
+
+ Vector   24  Occ=0.000000D+00  E= 2.070200D-01
+              MO Center= -7.5D-01,  4.2D-01, -5.8D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.075363   9 H  s                50      1.051835  11 H  s         
+    20      0.986764   3 H  s                48     -0.834968  10 C  pz        
+    22     -0.817977   4 H  s                 9      0.763405   1 C  pz        
+    47     -0.569440  10 C  py                8      0.345846   1 C  py        
+    52      0.249148  12 H  s                45     -0.222304  10 C  s         
+
+ Vector   25  Occ=0.000000D+00  E= 2.347625D-01
+              MO Center=  2.1D-01, -1.1D-01,  1.8D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.040506   5 H  s                52     -1.040317  12 H  s         
+    46      0.831200  10 C  px               35     -0.762070   7 H  s         
+    37      0.704973   8 H  s                 8      0.685306   1 C  py        
+    22     -0.619833   4 H  s                50      0.554731  11 H  s         
+    45      0.530800  10 C  s                32     -0.464155   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.521566D-01
+              MO Center= -2.5D-01, -3.4D-02, -9.5D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.840173   2 C  s                 6     -1.135439   1 C  s         
+    45     -1.039836  10 C  s                 7     -0.994911   1 C  px        
+    47      0.941883  10 C  py               30     -0.714890   6 C  s         
+    16     -0.609903   2 C  px                8     -0.520783   1 C  py        
+    48     -0.405654  10 C  pz               18     -0.358427   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.447158D-01
+              MO Center=  2.9D-01, -1.6D-01,  1.1D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.783923   2 C  py               16      1.306493   2 C  px        
+     7      1.274721   1 C  px               32     -1.186057   6 C  py        
+    45     -1.161402  10 C  s                37      1.141288   8 H  s         
+    47      1.125711  10 C  py                6      1.111081   1 C  s         
+    35     -1.088292   7 H  s                18     -0.780780   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.331224D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.896420   6 C  s                16     -2.590220   2 C  px        
+    31     -2.413747   6 C  px               15     -2.324988   2 C  s         
+    17      1.239383   2 C  py               32      1.186891   6 C  py        
+    18     -1.160634   2 C  pz               33     -1.006723   6 C  pz        
+     8     -0.853484   1 C  py               46      0.810106  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.496891D-01
+              MO Center= -3.9D-01,  8.7D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.593925  10 C  px                8      0.566183   1 C  py        
+    42      0.461296  10 C  px                4     -0.445966   1 C  py        
+     9     -0.375762   1 C  pz               23      0.367372   5 H  s         
+    51      0.354199  12 H  s                47     -0.316957  10 C  py        
+    27     -0.310681   6 C  px               15     -0.281971   2 C  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.903447D-01
+              MO Center= -3.4D-01, -5.3D-01,  1.6D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.065696   1 C  px                3     -0.695168   1 C  px        
+    16      0.602287   2 C  px               32     -0.588925   6 C  py        
+    46     -0.448965  10 C  px               31     -0.402833   6 C  px        
+    48     -0.365787  10 C  pz                6      0.343948   1 C  s         
+    27      0.307322   6 C  px               47      0.296768  10 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.025898D-01
+              MO Center=  3.8D-01, -2.2D-02,  1.2D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.833101  10 C  py               29     -0.591496   6 C  pz        
+     9      0.568580   1 C  pz               33      0.529211   6 C  pz        
+    43     -0.465164  10 C  py               17      0.383516   2 C  py        
+    14     -0.379426   2 C  pz               16     -0.377244   2 C  px        
+    49     -0.284345  11 H  s                15      0.281823   2 C  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.150596D-01
+              MO Center=  1.6D-01,  1.9D-01, -2.0D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.681894   2 C  px               47     -0.682075  10 C  py        
+    48      0.677750  10 C  pz                8      0.608790   1 C  py        
+    15     -0.610814   2 C  s                 7      0.489359   1 C  px        
+    43      0.484316  10 C  py               44     -0.476409  10 C  pz        
+    18      0.417283   2 C  pz               30     -0.414515   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.678095D-01
+              MO Center= -3.4D-01,  1.3D-01, -8.6D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.909829  10 C  pz                9     -0.797957   1 C  pz        
+     8     -0.575385   1 C  py               44     -0.564067  10 C  pz        
+    47      0.563389  10 C  py                5      0.480289   1 C  pz        
+    19     -0.345585   3 H  s                38      0.342433   9 H  s         
+     4      0.331111   1 C  py               21      0.308093   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.135455D-01
+              MO Center=  6.4D-01, -2.9D-01,  3.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.750642   6 C  pz               29     -0.662611   6 C  pz        
+    32      0.514349   6 C  py               17     -0.486883   2 C  py        
+    28     -0.457711   6 C  py               16      0.435403   2 C  px        
+    48     -0.405942  10 C  pz               30     -0.380541   6 C  s         
+    14      0.335097   2 C  pz                9     -0.290021   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.412690D-01
+              MO Center=  3.2D-01, -1.5D-01,  1.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.882639   2 C  py               16      0.698867   2 C  px        
+    47      0.687438  10 C  py               13     -0.647890   2 C  py        
+    48     -0.506089  10 C  pz                8      0.493172   1 C  py        
+    34      0.488600   7 H  s                 7      0.459312   1 C  px        
+    30     -0.377387   6 C  s                51     -0.357200  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.510977D-01
+              MO Center=  9.4D-01, -5.2D-01,  4.9D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.647279   8 H  s                 7      0.641285   1 C  px        
+    12     -0.561304   2 C  px               31      0.545617   6 C  px        
+    30      0.489311   6 C  s                34     -0.457542   7 H  s         
+    27     -0.437350   6 C  px               17      0.427082   2 C  py        
+    16      0.395363   2 C  px               46      0.369128  10 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.859120D-01
+              MO Center= -6.4D-02, -1.8D-01,  1.4D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.521825   2 C  pz               16      1.182529   2 C  px        
+    30     -1.050250   6 C  s                 9     -1.041594   1 C  pz        
+    46     -0.742651  10 C  px               45      0.730316  10 C  s         
+     6      0.639345   1 C  s                14     -0.596547   2 C  pz        
+    48     -0.486295  10 C  pz               20     -0.466258   3 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.345464D-01
+              MO Center= -1.6D-01, -7.2D-03, -9.2D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.196323   2 C  px                8      1.172266   1 C  py        
+    17     -1.046444   2 C  py               48      0.967240  10 C  pz        
+    30     -0.879571   6 C  s                46     -0.869989  10 C  px        
+     9      0.729910   1 C  pz               47      0.714541  10 C  py        
+    50     -0.712902  11 H  s                22     -0.707482   4 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.746019D-01
+              MO Center= -6.1D-01,  7.2D-02, -3.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.936499   2 C  px               30     -0.812926   6 C  s         
+    18      0.657459   2 C  pz                8      0.527934   1 C  py        
+    19      0.515661   3 H  s                17     -0.510140   2 C  py        
+    20     -0.490146   3 H  s                38      0.486718   9 H  s         
+    21      0.477766   4 H  s                 9     -0.467367   1 C  pz        
+
+ Vector   40  Occ=0.000000D+00  E= 9.936485D-01
+              MO Center=  1.8D-01,  7.3D-03, -4.1D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.381087  10 C  px               17     -1.022965   2 C  py        
+    16     -0.887702   2 C  px               52     -0.853612  12 H  s         
+     8      0.807597   1 C  py                6     -0.761317   1 C  s         
+     9     -0.763626   1 C  pz               24      0.724427   5 H  s         
+    37     -0.699665   8 H  s                35      0.693584   7 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042649D+00
+              MO Center= -5.6D-01,  6.3D-03, -3.0D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.807287   3 H  s                18      0.690507   2 C  pz        
+    19     -0.619200   3 H  s                50     -0.565313  11 H  s         
+    39      0.551024   9 H  s                37     -0.529696   8 H  s         
+    38     -0.497742   9 H  s                21      0.494575   4 H  s         
+    49      0.493230  11 H  s                31      0.478947   6 C  px        
+
+ Vector   42  Occ=0.000000D+00  E= 1.054358D+00
+              MO Center=  6.4D-01, -4.6D-01,  4.4D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.386501   6 C  py               35      1.230025   7 H  s         
+    37     -1.195526   8 H  s                31      0.840298   6 C  px        
+    46     -0.792202  10 C  px               22      0.752547   4 H  s         
+    28     -0.689016   6 C  py                8     -0.594479   1 C  py        
+    52      0.555439  12 H  s                33     -0.532731   6 C  pz        
+
+ Vector   43  Occ=0.000000D+00  E= 1.082234D+00
+              MO Center= -6.3D-01,  3.3D-01, -7.6D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.107099   9 H  s                20     -0.957150   3 H  s         
+    50     -0.799661  11 H  s                22      0.736253   4 H  s         
+    38     -0.719580   9 H  s                19      0.573612   3 H  s         
+     9     -0.510558   1 C  pz               48      0.503951  10 C  pz        
+    49      0.468158  11 H  s                44     -0.431446  10 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.088216D+00
+              MO Center= -3.4D-01, -1.9D-01,  1.7D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.815238   5 H  s                24     -0.621925   5 H  s         
+    51     -0.624653  12 H  s                32     -0.600451   6 C  py        
+    31     -0.495427   6 C  px               46      0.485431  10 C  px        
+    49      0.460419  11 H  s                16     -0.435680   2 C  px        
+    21     -0.430130   4 H  s                17     -0.418631   2 C  py        
+
+ Vector   45  Occ=0.000000D+00  E= 1.114106D+00
+              MO Center=  2.6D-01, -1.6D-01,  1.3D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.976396   5 H  s                52      0.833324  12 H  s         
+    51     -0.777827  12 H  s                23     -0.705968   5 H  s         
+    35     -0.618381   7 H  s                37     -0.600453   8 H  s         
+    31      0.592448   6 C  px               30      0.483760   6 C  s         
+     6     -0.454086   1 C  s                27     -0.391593   6 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.147813D+00
+              MO Center= -3.7D-01,  4.5D-01, -4.1D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.952213  10 C  py               52     -0.925984  12 H  s         
+    24      0.676068   5 H  s                 8      0.633698   1 C  py        
+    46      0.603654  10 C  px                6     -0.595535   1 C  s         
+    50     -0.580232  11 H  s                38      0.519538   9 H  s         
+    49      0.518687  11 H  s                17      0.500386   2 C  py        
+
+ Vector   47  Occ=0.000000D+00  E= 1.164080D+00
+              MO Center=  8.3D-02, -2.7D-01,  2.3D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.674810   2 C  px               30     -1.618026   6 C  s         
+    31      1.391493   6 C  px               17     -1.345474   2 C  py        
+    18      1.203955   2 C  pz               45      0.804718  10 C  s         
+    35     -0.732697   7 H  s                 8      0.718230   1 C  py        
+    15      0.672316   2 C  s                37     -0.661602   8 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.427445D+00
+              MO Center=  5.0D-01, -3.3D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.322219   6 C  s                26     -1.259704   6 C  s         
+    11     -0.925984   2 C  s                15      0.881732   2 C  s         
+    16     -0.830955   2 C  px               37     -0.621409   8 H  s         
+    35     -0.595114   7 H  s                 2     -0.543276   1 C  s         
+    41     -0.535061  10 C  s                45      0.537308  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.513099D+00
+              MO Center=  6.5D-01, -4.4D-01,  3.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.072553   2 C  py               32     -2.253457   6 C  py        
+    16      2.217950   2 C  px               45     -1.539898  10 C  s         
+    31     -1.401680   6 C  px               18     -1.331732   2 C  pz        
+     6      1.299663   1 C  s                33      1.023209   6 C  pz        
+     7      0.828523   1 C  px               35     -0.807869   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.748746D+00
+              MO Center=  4.4D-01, -2.4D-01,  1.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.648947   6 C  s                 6     -2.110528   1 C  s         
+    16     -1.805880   2 C  px               45     -1.790950  10 C  s         
+    15     -1.699197   2 C  s                26     -1.291027   6 C  s         
+    41      0.973787  10 C  s                 2      0.957768   1 C  s         
+    31     -0.843067   6 C  px               32      0.701408   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.907084D+00
+              MO Center=  1.0D-01, -3.0D-02,  3.4D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.029723   2 C  s                45     -2.869150  10 C  s         
+     6     -2.395268   1 C  s                30     -2.292369   6 C  s         
+    11     -1.643490   2 C  s                41      1.014125  10 C  s         
+     2      0.843453   1 C  s                31      0.603798   6 C  px        
+     7     -0.569293   1 C  px               47      0.521463  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.040240D+00
+              MO Center= -5.7D-01,  1.0D-01, -2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.200150   1 C  s                45     -3.879369  10 C  s         
+    17      2.164747   2 C  py               16      1.638879   2 C  px        
+     2     -1.544761   1 C  s                41      1.449977  10 C  s         
+    18     -0.894837   2 C  pz               32     -0.825755   6 C  py        
+     7      0.780918   1 C  px               47      0.734637  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16296744 y =  -0.23538804 z =   0.10788488
+
+ moments of inertia (a.u.)
+ ------------------
+         211.597203165689         -22.629708137348         -22.489873086814
+         -22.629708137348         249.971107883607          76.315439549044
+         -22.489873086814          76.315439549044         341.374733473902
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.156237     -2.130653     -2.130653      4.105070
+     1   0 1 0      0.046655      3.563208      3.563208     -7.079762
+     1   0 0 1     -0.123694     -1.384819     -1.384819      2.645943
+
+     2   2 0 0    -19.117862    -71.416163    -71.416163    123.714463
+     2   1 1 0      0.304637     -6.970727     -6.970727     14.246091
+     2   1 0 1      0.079452     -6.833152     -6.833152     13.745757
+     2   0 2 0    -19.398369    -60.445101    -60.445101    101.491834
+     2   0 1 1     -0.655870     23.974118     23.974118    -48.604106
+     2   0 0 2    -20.484333    -31.215542    -31.215542     41.946751
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.260443  -1.551942   0.368344   -0.001460   0.000128  -0.000954
+   2 C       0.307386  -0.285676   0.269005   -0.000741   0.001133   0.000122
+   3 H      -2.867902  -2.069826  -1.550645   -0.000369  -0.000025  -0.000425
+   4 H      -3.694229  -0.263233   1.129802   -0.000093   0.000134  -0.001291
+   5 H      -2.198895  -3.262716   1.519533    0.001183   0.001239  -0.001015
+   6 C       2.420394  -1.316989   1.168036   -0.000516  -0.000150  -0.002408
+   7 H       2.430788  -3.110666   2.156955   -0.000321   0.001079  -0.000315
+   8 H       4.223451  -0.367854   0.910682   -0.000335   0.001470  -0.002367
+   9 H       0.012596   1.556762  -3.191749    0.003657  -0.009269   0.004775
+  10 C       0.372432   2.136422  -1.237331   -0.001266   0.001277   0.000256
+  11 H      -1.059882   3.490041  -0.586340    0.001076   0.002097   0.003632
+  12 H       2.220529   3.056838  -1.150623   -0.000815   0.000885  -0.000009
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   3 energy=       -156.371236
+ string: running bead                     4
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     93.9
+   Time prior to 1st pass:     93.9
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3721902301 -2.76D+02  3.04D-04  2.10D-04    93.9
+ d= 0,ls=0.0,diis     2   -156.3722260323 -3.58D-05  1.32D-04  2.42D-05    94.0
+ d= 0,ls=0.0,diis     3   -156.3722258213  2.11D-07  8.19D-05  2.60D-05    94.0
+ d= 0,ls=0.0,diis     4   -156.3722290658 -3.24D-06  1.68D-05  1.70D-06    94.1
+ d= 0,ls=0.0,diis     5   -156.3722292891 -2.23D-07  1.77D-06  1.21D-08    94.1
+
+
+         Total DFT energy =     -156.372229289135
+      One electron energy =     -444.582651992621
+           Coulomb energy =      193.557028319692
+    Exchange-Corr. energy =      -24.586906670915
+ Nuclear repulsion energy =      119.240301054709
+
+ Numeric. integr. density =       32.000002462918
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012989D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.4D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985523   2 C  s                11      0.109993   2 C  s         
+    15     -0.094828   2 C  s                30      0.032930   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011354D+01
+              MO Center= -1.1D+00, -7.4D-01,  1.6D-01, r^2= 3.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.964524   1 C  s                40     -0.206052  10 C  s         
+     2      0.110582   1 C  s                 6     -0.094262   1 C  s         
+    45      0.027668  10 C  s                41     -0.025781  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011227D+01
+              MO Center=  1.3D-01,  1.0D+00, -6.2D-01, r^2= 3.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.964252  10 C  s                 1      0.204870   1 C  s         
+    41      0.109558  10 C  s                45     -0.090261  10 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010195D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985082   6 C  s                26      0.106422   6 C  s         
+    30     -0.080818   6 C  s                15      0.025267   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.029176D-01
+              MO Center=  1.2D-01, -1.2D-01,  6.3D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.332390   2 C  s                45      0.241420  10 C  s         
+     6      0.238696   1 C  s                30      0.198076   6 C  s         
+    11      0.171083   2 C  s                10     -0.161750   2 C  s         
+    26      0.112838   6 C  s                25     -0.102210   6 C  s         
+    40     -0.100958  10 C  s                41      0.100314  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.899245D-01
+              MO Center= -5.3D-01, -8.5D-03, -1.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.493681   1 C  s                45     -0.426654  10 C  s         
+     1     -0.161649   1 C  s                 2      0.152819   1 C  s         
+    40      0.139486  10 C  s                41     -0.131343  10 C  s         
+    13     -0.100381   2 C  py               23      0.098147   5 H  s         
+    12     -0.094526   2 C  px               19      0.091711   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.783432D-01
+              MO Center=  4.7D-01, -1.4D-01,  1.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.415606   6 C  s                45     -0.341119  10 C  s         
+     6     -0.236776   1 C  s                26      0.172223   6 C  s         
+    25     -0.163422   6 C  s                12      0.153919   2 C  px        
+    40      0.111154  10 C  s                41     -0.106474  10 C  s         
+    34      0.095251   7 H  s                15      0.092905   2 C  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.191769D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.467066   2 C  s                30     -0.283731   6 C  s         
+     6     -0.187614   1 C  s                45     -0.186418  10 C  s         
+    27     -0.178979   6 C  px                3      0.141064   1 C  px        
+    43     -0.139499  10 C  py               11      0.138682   2 C  s         
+    10     -0.134765   2 C  s                34     -0.127711   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.508878D-01
+              MO Center=  4.6D-01, -3.0D-01,  2.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.224972   6 C  py                3     -0.172738   1 C  px        
+    34     -0.153620   7 H  s                13      0.150631   2 C  py        
+    32      0.145020   6 C  py               36      0.136384   8 H  s         
+    12      0.130299   2 C  px               42      0.127321  10 C  px        
+    27      0.124530   6 C  px               35     -0.123746   7 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.432951D-01
+              MO Center=  1.3D-01, -2.0D-01,  1.3D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.198365   1 C  py               27      0.191771   6 C  px        
+    42     -0.178559  10 C  px               12     -0.176734   2 C  px        
+    23     -0.157000   5 H  s                51     -0.145895  12 H  s         
+     8      0.142183   1 C  py               46     -0.131553  10 C  px        
+    30      0.127682   6 C  s                43     -0.126582  10 C  py        
+
+ Vector   11  Occ=2.000000D+00  E=-4.313381D-01
+              MO Center= -5.3D-01,  2.2D-01, -3.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.214984  10 C  pz                5      0.197235   1 C  pz        
+    48      0.158050  10 C  pz               38     -0.152064   9 H  s         
+     9      0.144270   1 C  pz               39     -0.138521   9 H  s         
+    19     -0.135238   3 H  s                43      0.134624  10 C  py        
+     4      0.133920   1 C  py               49      0.131199  11 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.853421D-01
+              MO Center= -7.5D-01,  1.6D-01, -3.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.252757   1 C  pz               44     -0.219577  10 C  pz        
+     9      0.201878   1 C  pz               19     -0.175971   3 H  s         
+    48     -0.174505  10 C  pz               38      0.167987   9 H  s         
+    20     -0.160421   3 H  s                21      0.153199   4 H  s         
+    43     -0.153150  10 C  py               39      0.150147   9 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.695844D-01
+              MO Center= -1.2D-01, -3.0D-01,  1.7D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.207522  10 C  px                4      0.205129   1 C  py        
+    23     -0.186956   5 H  s                24     -0.176266   5 H  s         
+     8      0.163748   1 C  py               46      0.160785  10 C  px        
+    27     -0.153374   6 C  px               51      0.148860  12 H  s         
+     5     -0.140088   1 C  pz               52      0.140181  12 H  s         
+
+ Vector   14  Occ=2.000000D+00  E=-3.644767D-01
+              MO Center=  9.3D-02,  2.6D-01, -1.2D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.231659   2 C  px               42     -0.224663  10 C  px        
+    46     -0.189154  10 C  px                3     -0.186891   1 C  px        
+    27     -0.187383   6 C  px               16      0.144685   2 C  px        
+     7     -0.143961   1 C  px               51     -0.140643  12 H  s         
+    50      0.138476  11 H  s                52     -0.134771  12 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.328889D-01
+              MO Center=  2.8D-01, -2.1D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.233520   2 C  py               43     -0.214227  10 C  py        
+     3     -0.197983   1 C  px               47     -0.167163  10 C  py        
+    17      0.161559   2 C  py                4     -0.157897   1 C  py        
+    35      0.153470   7 H  s                 7     -0.152688   1 C  px        
+    12      0.152445   2 C  px               37     -0.151682   8 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.412866D-01
+              MO Center=  6.0D-01, -3.7D-01,  3.1D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.333280   6 C  pz               29      0.306827   6 C  pz        
+    18      0.274234   2 C  pz               14      0.265036   2 C  pz        
+    32      0.177114   6 C  py               28      0.165374   6 C  py        
+    13      0.152249   2 C  py               17      0.148438   2 C  py        
+    39      0.128738   9 H  s                20      0.127435   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.539757D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.8D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.557314   6 C  pz               18      0.521960   2 C  pz        
+    14      0.322366   2 C  pz               17      0.309881   2 C  py        
+    20      0.306131   3 H  s                32     -0.302823   6 C  py        
+    39      0.299082   9 H  s                29     -0.295809   6 C  pz        
+    22     -0.219859   4 H  s                50     -0.205772  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.190347D-01
+              MO Center= -1.9D-01,  4.9D-02, -1.2D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.245664   1 C  s                45      1.215517  10 C  s         
+    52     -0.685421  12 H  s                24     -0.661526   5 H  s         
+    22     -0.653349   4 H  s                30      0.656478   6 C  s         
+    50     -0.634578  11 H  s                20     -0.620896   3 H  s         
+    39     -0.608294   9 H  s                37     -0.552556   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.576370D-01
+              MO Center= -6.7D-02,  2.6D-01, -1.6D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.852516  12 H  s                46      0.810403  10 C  px        
+    50      0.715614  11 H  s                24     -0.698812   5 H  s         
+    22      0.655770   4 H  s                39      0.647579   9 H  s         
+    37     -0.612050   8 H  s                20      0.540605   3 H  s         
+     8     -0.465461   1 C  py               31      0.455478   6 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.663751D-01
+              MO Center=  4.7D-01, -6.2D-01,  4.4D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.076413   7 H  s                37     -0.831528   8 H  s         
+    32      0.685692   6 C  py               24      0.639256   5 H  s         
+     8      0.561175   1 C  py                6      0.513055   1 C  s         
+    45     -0.484753  10 C  s                22     -0.434117   4 H  s         
+    20     -0.399027   3 H  s                52     -0.381172  12 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.835016D-01
+              MO Center= -6.5D-01,  3.6D-02, -2.7D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.723513   1 C  s                45     -1.552418  10 C  s         
+    24     -0.893357   5 H  s                20     -0.824796   3 H  s         
+    39      0.765764   9 H  s                50      0.739519  11 H  s         
+    22     -0.704205   4 H  s                52      0.704375  12 H  s         
+    37      0.289449   8 H  s                 7     -0.276943   1 C  px        
+
+ Vector   22  Occ=0.000000D+00  E= 1.896137D-01
+              MO Center=  4.4D-01, -2.2D-01, -5.3D-02, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.345701   6 C  s                37     -0.849821   8 H  s         
+    45     -0.839200  10 C  s                39      0.807585   9 H  s         
+    35     -0.795574   7 H  s                52      0.607740  12 H  s         
+    22     -0.590059   4 H  s                20      0.541244   3 H  s         
+    24      0.521770   5 H  s                 8      0.483803   1 C  py        
+
+ Vector   23  Occ=0.000000D+00  E= 1.995495D-01
+              MO Center= -3.0D-01, -2.7D-01,  1.5D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.179580   6 C  s                20     -0.891488   3 H  s         
+     9     -0.858580   1 C  pz               22      0.860206   4 H  s         
+    35     -0.742607   7 H  s                50      0.638110  11 H  s         
+    37     -0.590491   8 H  s                45     -0.565761  10 C  s         
+    48     -0.524247  10 C  pz               24      0.468883   5 H  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.058411D-01
+              MO Center= -7.1D-01,  5.2D-01, -5.8D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.089833   9 H  s                50     -1.092778  11 H  s         
+    20     -0.908357   3 H  s                48      0.848719  10 C  pz        
+    22      0.823890   4 H  s                 9     -0.697471   1 C  pz        
+    47      0.591424  10 C  py                8     -0.379167   1 C  py        
+    30     -0.245077   6 C  s                35      0.221229   7 H  s         
+
+ Vector   25  Occ=0.000000D+00  E= 2.343603D-01
+              MO Center=  2.3D-01, -5.7D-02,  1.2D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.070584  12 H  s                24      1.018095   5 H  s         
+    46      0.847888  10 C  px               37      0.728336   8 H  s         
+    35     -0.708512   7 H  s                 8      0.672884   1 C  py        
+    22     -0.612468   4 H  s                50      0.530954  11 H  s         
+    45      0.469536  10 C  s                32     -0.455431   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.488888D-01
+              MO Center= -2.6D-01, -2.8D-02, -9.2D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.808913   2 C  s                 6     -1.149119   1 C  s         
+    45     -1.012457  10 C  s                 7     -0.980078   1 C  px        
+    47      0.910611  10 C  py               30     -0.693496   6 C  s         
+    16     -0.609618   2 C  px                8     -0.520698   1 C  py        
+    48     -0.445631  10 C  pz               18     -0.353058   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.434169D-01
+              MO Center=  2.9D-01, -1.7D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.773346   2 C  py                7      1.268084   1 C  px        
+    16      1.263499   2 C  px               32     -1.162311   6 C  py        
+    37      1.131408   8 H  s                45     -1.111474  10 C  s         
+    47      1.105635  10 C  py                6      1.094719   1 C  s         
+    35     -1.081291   7 H  s                18     -0.781995   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.327969D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.867152   6 C  s                16     -2.574188   2 C  px        
+    31     -2.386602   6 C  px               15     -2.318889   2 C  s         
+    17      1.202816   2 C  py               32      1.188495   6 C  py        
+    18     -1.174760   2 C  pz               33     -1.036660   6 C  pz        
+     8     -0.848471   1 C  py               46      0.802137  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.495716D-01
+              MO Center= -3.7D-01,  7.7D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.603577  10 C  px                8      0.566556   1 C  py        
+    42      0.462737  10 C  px                4     -0.441800   1 C  py        
+     9     -0.378387   1 C  pz               23      0.368927   5 H  s         
+    51      0.352416  12 H  s                27     -0.318253   6 C  px        
+    47     -0.289703  10 C  py                5      0.272815   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.915523D-01
+              MO Center= -3.2D-01, -4.9D-01,  1.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.063714   1 C  px                3     -0.689085   1 C  px        
+    32     -0.609103   6 C  py               16      0.572169   2 C  px        
+    46     -0.454056  10 C  px               31     -0.399730   6 C  px        
+    48     -0.372854  10 C  pz               47      0.365169  10 C  py        
+     6      0.328949   1 C  s                34     -0.297713   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.009566D-01
+              MO Center=  3.5D-01, -2.9D-02,  5.9D-03, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.814857  10 C  py               29     -0.580972   6 C  pz        
+     9      0.560590   1 C  pz               33      0.506690   6 C  pz        
+    43     -0.468659  10 C  py               16     -0.413155   2 C  px        
+    14     -0.378864   2 C  pz               17      0.365285   2 C  py        
+    15      0.319077   2 C  s                49     -0.279929  11 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.122564D-01
+              MO Center=  1.6D-01,  2.0D-01, -2.4D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.705417  10 C  pz               47     -0.688238  10 C  py        
+    16      0.665086   2 C  px               15     -0.643627   2 C  s         
+     8      0.601564   1 C  py                7      0.474090   1 C  px        
+    43      0.476446  10 C  py               44     -0.474483  10 C  pz        
+    18      0.432823   2 C  pz               30     -0.402621   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.676294D-01
+              MO Center= -3.8D-01,  1.1D-01, -8.8D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.891226  10 C  pz                9      0.843622   1 C  pz        
+     8      0.567041   1 C  py               44      0.542659  10 C  pz        
+    47     -0.521655  10 C  py                5     -0.499615   1 C  pz        
+    19      0.343716   3 H  s                38     -0.342802   9 H  s         
+     4     -0.337420   1 C  py               21     -0.306378   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.118567D-01
+              MO Center=  6.8D-01, -3.4D-01,  3.9D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.794323   6 C  pz               29     -0.699918   6 C  pz        
+    32      0.498880   6 C  py               28     -0.443250   6 C  py        
+    17     -0.409587   2 C  py               16      0.358540   2 C  px        
+    14      0.351001   2 C  pz               48     -0.338740  10 C  pz        
+    18     -0.299711   2 C  pz               30     -0.276463   6 C  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.391799D-01
+              MO Center=  2.3D-01, -2.1D-01,  1.5D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.975623   2 C  py               47      0.735231  10 C  py        
+    13     -0.649416   2 C  py               16      0.599494   2 C  px        
+     7      0.546594   1 C  px               48     -0.503488  10 C  pz        
+    34      0.479858   7 H  s                 8      0.467955   1 C  py        
+    23      0.360634   5 H  s                18     -0.348084   2 C  pz        
+
+ Vector   36  Occ=0.000000D+00  E= 8.497357D-01
+              MO Center=  1.0D+00, -5.7D-01,  5.2D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.656158   8 H  s                 7      0.605583   1 C  px        
+    31      0.596820   6 C  px               12     -0.538428   2 C  px        
+    34     -0.492075   7 H  s                30      0.488917   6 C  s         
+    27     -0.456626   6 C  px               46      0.371993  10 C  px        
+    16      0.350432   2 C  px               17      0.351832   2 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.921201D-01
+              MO Center= -5.6D-02, -6.5D-02,  7.7D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.453395   2 C  pz               16      1.327819   2 C  px        
+    30     -1.146172   6 C  s                 9     -1.035502   1 C  pz        
+    46     -0.800223  10 C  px               45      0.715555  10 C  s         
+     6      0.690573   1 C  s                48     -0.624712  10 C  pz        
+    14     -0.541937   2 C  pz               24      0.490766   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.341602D-01
+              MO Center= -1.5D-01,  2.0D-03, -9.8D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.158880   2 C  px                8      1.128233   1 C  py        
+    17     -0.993381   2 C  py               48      0.963639  10 C  pz        
+    46     -0.870045  10 C  px               30     -0.821886   6 C  s         
+     9      0.773757   1 C  pz               47      0.713747  10 C  py        
+    50     -0.705688  11 H  s                22     -0.692524   4 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.723410D-01
+              MO Center= -5.8D-01,  1.3D-01, -3.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.960470   2 C  px               30     -0.811019   6 C  s         
+    18      0.620044   2 C  pz                8      0.509800   1 C  py        
+    17     -0.502998   2 C  py               19      0.500775   3 H  s         
+    38      0.488283   9 H  s                21      0.479728   4 H  s         
+    49      0.472252  11 H  s                46     -0.459030  10 C  px        
+
+ Vector   40  Occ=0.000000D+00  E= 9.929384D-01
+              MO Center=  1.7D-01, -6.8D-02, -2.8D-03, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.334821  10 C  px               17     -1.034816   2 C  py        
+     8      0.855419   1 C  py               16     -0.836715   2 C  px        
+    52     -0.807192  12 H  s                 9     -0.750768   1 C  pz        
+    24      0.741300   5 H  s                 6     -0.734722   1 C  s         
+    35      0.714046   7 H  s                37     -0.703116   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042275D+00
+              MO Center= -5.6D-01,  8.4D-02, -3.4D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.776368   3 H  s                18      0.690246   2 C  pz        
+    19     -0.604446   3 H  s                50     -0.605949  11 H  s         
+    39      0.583839   9 H  s                38     -0.532353   9 H  s         
+    49      0.511198  11 H  s                21      0.489575   4 H  s         
+    37     -0.472885   8 H  s                22     -0.456840   4 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.052354D+00
+              MO Center=  6.9D-01, -4.8D-01,  4.5D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.412496   6 C  py               35      1.247665   7 H  s         
+    37     -1.193699   8 H  s                31      0.829621   6 C  px        
+    46     -0.789905  10 C  px               22      0.711031   4 H  s         
+    28     -0.705083   6 C  py                8     -0.595213   1 C  py        
+    33     -0.540991   6 C  pz               52      0.534997  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.079980D+00
+              MO Center= -7.8D-01,  3.2D-01, -7.1D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.071491   9 H  s                20      0.995472   3 H  s         
+    50      0.858325  11 H  s                22     -0.806344   4 H  s         
+    38      0.683640   9 H  s                19     -0.596568   3 H  s         
+     9      0.563143   1 C  pz               48     -0.527833  10 C  pz        
+    49     -0.510093  11 H  s                21      0.466250   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.088151D+00
+              MO Center= -2.4D-01, -2.0D-01,  1.6D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.827170   5 H  s                51     -0.679919  12 H  s         
+    24     -0.651272   5 H  s                32     -0.578048   6 C  py        
+    31     -0.473309   6 C  px               52      0.463961  12 H  s         
+    17     -0.459346   2 C  py               16     -0.455546   2 C  px        
+    46      0.451225  10 C  px               49      0.404731  11 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.111787D+00
+              MO Center=  3.7D-01, -1.1D-01,  1.2D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.934279   5 H  s                52      0.906763  12 H  s         
+    51     -0.796077  12 H  s                23     -0.696169   5 H  s         
+    31      0.667423   6 C  px               37     -0.659494   8 H  s         
+    35     -0.610791   7 H  s                30      0.418251   6 C  s         
+    27     -0.413751   6 C  px                6     -0.405491   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.147392D+00
+              MO Center= -5.8D-01,  3.9D-01, -4.1D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.882915  12 H  s                47      0.861679  10 C  py        
+     8      0.739593   1 C  py               24      0.722840   5 H  s         
+    46      0.616292  10 C  px                6     -0.564088   1 C  s         
+    50     -0.551278  11 H  s                45      0.531083  10 C  s         
+    49      0.511334  11 H  s                38      0.495916   9 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.163937D+00
+              MO Center=  1.5D-01, -2.2D-01,  2.1D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.704314   2 C  px               30     -1.636683   6 C  s         
+    31      1.385773   6 C  px               17     -1.364160   2 C  py        
+    18      1.262263   2 C  pz               45      0.736449  10 C  s         
+    35     -0.722256   7 H  s                15      0.707864   2 C  s         
+    37     -0.688337   8 H  s                32     -0.672705   6 C  py        
+
+ Vector   48  Occ=0.000000D+00  E= 1.425588D+00
+              MO Center=  4.9D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.308967   6 C  s                26     -1.255838   6 C  s         
+    11     -0.927574   2 C  s                15      0.880434   2 C  s         
+    16     -0.817372   2 C  px               37     -0.614574   8 H  s         
+    35     -0.589473   7 H  s                 2     -0.538224   1 C  s         
+    41     -0.540143  10 C  s                45      0.530169  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.509794D+00
+              MO Center=  6.4D-01, -4.3D-01,  4.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.052786   2 C  py               32     -2.239664   6 C  py        
+    16      2.190555   2 C  px               45     -1.476024  10 C  s         
+    31     -1.376731   6 C  px               18     -1.313486   2 C  pz        
+     6      1.291685   1 C  s                33      1.002050   6 C  pz        
+     7      0.832273   1 C  px               35     -0.790710   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.744346D+00
+              MO Center=  4.5D-01, -2.4D-01,  1.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.666870   6 C  s                 6     -2.038406   1 C  s         
+    45     -1.818172  10 C  s                16     -1.779843   2 C  px        
+    15     -1.735186   2 C  s                26     -1.297777   6 C  s         
+    41      0.975201  10 C  s                 2      0.936724   1 C  s         
+    31     -0.856480   6 C  px               11      0.701676   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.909974D+00
+              MO Center=  7.1D-02, -5.3D-02,  3.4D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.967830   2 C  s                45     -2.799989  10 C  s         
+     6     -2.509252   1 C  s                30     -2.223652   6 C  s         
+    11     -1.634972   2 C  s                41      0.991534  10 C  s         
+     2      0.891863   1 C  s                 7     -0.589145   1 C  px        
+    31      0.578629   6 C  px               26      0.494869   6 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.035861D+00
+              MO Center= -5.6D-01,  1.2D-01, -2.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.130155   1 C  s                45     -3.897723  10 C  s         
+    17      2.148785   2 C  py               16      1.614719   2 C  px        
+     2     -1.532700   1 C  s                41      1.458283  10 C  s         
+    18     -0.908638   2 C  pz               32     -0.852605   6 C  py        
+     7      0.765086   1 C  px               47      0.708905  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16137069 y =  -0.23276288 z =   0.10983275
+
+ moments of inertia (a.u.)
+ ------------------
+         214.068015477100         -22.468877073537         -23.386181287861
+         -22.468877073537         251.579925687387          77.737447784990
+         -23.386181287861          77.737447784990         342.542654177403
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.155136     -2.101029     -2.101029      4.046922
+     1   0 1 0      0.048950      3.504348      3.504348     -6.959747
+     1   0 0 1     -0.128706     -1.411339     -1.411339      2.693972
+
+     2   2 0 0    -19.118230    -71.461977    -71.461977    123.805723
+     2   1 1 0      0.257485     -6.916829     -6.916829     14.091142
+     2   1 0 1      0.110573     -7.106734     -7.106734     14.324041
+     2   0 2 0    -19.375101    -60.781649    -60.781649    102.188196
+     2   0 1 1     -0.729385     24.415933     24.415933    -49.561252
+     2   0 0 2    -20.483002    -31.662986    -31.662986     42.842971
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.262796  -1.554855   0.371819   -0.002806  -0.000577  -0.000007
+   2 C       0.310425  -0.289064   0.263888   -0.000381   0.000995   0.001628
+   3 H      -2.861541  -2.048691  -1.555233    0.000684   0.000628  -0.000586
+   4 H      -3.691512  -0.263289   1.142757   -0.000502   0.000679  -0.001069
+   5 H      -2.203068  -3.276786   1.510432    0.001117   0.000385  -0.000495
+   6 C       2.419710  -1.314703   1.194110    0.000067  -0.000554   0.000645
+   7 H       2.442197  -3.127470   2.163085    0.000794  -0.001978   0.000018
+   8 H       4.226602  -0.367083   0.934347    0.000500   0.001761  -0.002499
+   9 H      -0.032654   1.657153  -3.224949    0.001576  -0.004303   0.002531
+  10 C       0.367236   2.144841  -1.251549   -0.001399   0.001210  -0.001633
+  11 H      -1.062840   3.495427  -0.590789    0.000327   0.001406   0.000979
+  12 H       2.222282   3.053674  -1.155286    0.000023   0.000349   0.000489
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   4 energy=       -156.372229
+ string: running bead                     5
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     94.4
+   Time prior to 1st pass:     94.4
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3724700600 -2.75D+02  3.59D-04  2.84D-04    94.4
+ d= 0,ls=0.0,diis     2   -156.3725168283 -4.68D-05  1.47D-04  2.95D-05    94.5
+ d= 0,ls=0.0,diis     3   -156.3725163922  4.36D-07  9.02D-05  3.31D-05    94.5
+ d= 0,ls=0.0,diis     4   -156.3725205309 -4.14D-06  1.85D-05  2.00D-06    94.5
+ d= 0,ls=0.0,diis     5   -156.3725207924 -2.61D-07  1.94D-06  1.66D-08    94.6
+
+
+         Total DFT energy =     -156.372520792388
+      One electron energy =     -444.326130945665
+           Coulomb energy =      193.426145744383
+    Exchange-Corr. energy =      -24.582589308166
+ Nuclear repulsion energy =      119.110053717060
+
+ Numeric. integr. density =       32.000002609867
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.013043D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.3D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985533   2 C  s                11      0.109942   2 C  s         
+    15     -0.094540   2 C  s                30      0.032831   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011364D+01
+              MO Center= -1.1D+00, -6.7D-01,  1.3D-01, r^2= 5.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.946191   1 C  s                40     -0.278654  10 C  s         
+     2      0.108645   1 C  s                 6     -0.092965   1 C  s         
+    45      0.034309  10 C  s                41     -0.033996  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011269D+01
+              MO Center=  8.3D-02,  9.8D-01, -6.0D-01, r^2= 5.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.945828  10 C  s                 1      0.277503   1 C  s         
+    41      0.107264  10 C  s                45     -0.087839  10 C  s         
+     2      0.029484   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010258D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985066   6 C  s                26      0.106395   6 C  s         
+    30     -0.080723   6 C  s                15      0.025262   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.021678D-01
+              MO Center=  1.1D-01, -1.3D-01,  6.2D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.331879   2 C  s                 6      0.239933   1 C  s         
+    45      0.240707  10 C  s                30      0.199021   6 C  s         
+    11      0.171072   2 C  s                10     -0.161596   2 C  s         
+    26      0.112994   6 C  s                25     -0.102392   6 C  s         
+    40     -0.100513  10 C  s                41      0.099896  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.896305D-01
+              MO Center= -5.2D-01,  1.3D-02, -1.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.489435   1 C  s                45     -0.431860  10 C  s         
+     1     -0.160301   1 C  s                 2      0.151540   1 C  s         
+    40      0.141237  10 C  s                41     -0.133073  10 C  s         
+    13     -0.101046   2 C  py               23      0.097452   5 H  s         
+    12     -0.092143   2 C  px               19      0.090869   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.782672D-01
+              MO Center=  4.6D-01, -1.6D-01,  1.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.415923   6 C  s                45     -0.335746  10 C  s         
+     6     -0.244340   1 C  s                26      0.172229   6 C  s         
+    25     -0.163362   6 C  s                12      0.154840   2 C  px        
+    40      0.109436  10 C  s                41     -0.104881  10 C  s         
+    34      0.094859   7 H  s                15      0.092990   2 C  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.190581D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.466818   2 C  s                30     -0.284209   6 C  s         
+     6     -0.187492   1 C  s                45     -0.184958  10 C  s         
+    27     -0.178656   6 C  px                3      0.140197   1 C  px        
+    11      0.138867   2 C  s                43     -0.138893  10 C  py        
+    10     -0.134890   2 C  s                34     -0.128072   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.508615D-01
+              MO Center=  4.6D-01, -2.9D-01,  2.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.223434   6 C  py                3     -0.172819   1 C  px        
+    13      0.152047   2 C  py               34     -0.152238   7 H  s         
+    32      0.144508   6 C  py               36      0.137176   8 H  s         
+    12      0.127871   2 C  px               42      0.128152  10 C  px        
+    27      0.127003   6 C  px               35     -0.122770   7 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.429659D-01
+              MO Center=  1.2D-01, -2.0D-01,  1.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.199577   1 C  py               27      0.190192   6 C  px        
+    42     -0.179870  10 C  px               12     -0.177364   2 C  px        
+    23     -0.157690   5 H  s                51     -0.145956  12 H  s         
+     8      0.143161   1 C  py               46     -0.132573  10 C  px        
+    30      0.127157   6 C  s                43     -0.124011  10 C  py        
+
+ Vector   11  Occ=2.000000D+00  E=-4.305727D-01
+              MO Center= -5.5D-01,  2.1D-01, -3.2D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.212261  10 C  pz                5      0.202874   1 C  pz        
+    48      0.156445  10 C  pz                9      0.148594   1 C  pz        
+    38     -0.147609   9 H  s                19     -0.137927   3 H  s         
+    39     -0.135168   9 H  s                43      0.133741  10 C  py        
+     4      0.132564   1 C  py               49      0.132373  11 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.849035D-01
+              MO Center= -7.4D-01,  2.0D-01, -4.0D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.246897   1 C  pz               44     -0.226372  10 C  pz        
+     9      0.197204   1 C  pz               48     -0.180015  10 C  pz        
+    19     -0.171355   3 H  s                38      0.169786   9 H  s         
+    20     -0.155828   3 H  s                21      0.155305   4 H  s         
+    39      0.152981   9 H  s                43     -0.150697  10 C  py        
+
+ Vector   13  Occ=2.000000D+00  E=-3.697036D-01
+              MO Center= -3.1D-02, -2.0D-01,  1.2D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.226720  10 C  px                4      0.200300   1 C  py        
+    23     -0.180123   5 H  s                46      0.176963  10 C  px        
+    24     -0.169830   5 H  s                51      0.161436  12 H  s         
+     8      0.158829   1 C  py               52      0.151920  12 H  s         
+    28     -0.142628   6 C  py               27     -0.135897   6 C  px        
+
+ Vector   14  Occ=2.000000D+00  E=-3.650248D-01
+              MO Center=  2.1D-02,  1.3D-01, -7.3D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.232409   2 C  px               42     -0.203903  10 C  px        
+    27     -0.198631   6 C  px                3     -0.193841   1 C  px        
+    46     -0.172809  10 C  px                7     -0.149475   1 C  px        
+    16      0.145538   2 C  px               50      0.130719  11 H  s         
+    51     -0.124240  12 H  s                49      0.118312  11 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.326544D-01
+              MO Center=  2.7D-01, -2.1D-01,  1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.230814   2 C  py               43     -0.215740  10 C  py        
+     3     -0.201600   1 C  px               47     -0.168940  10 C  py        
+    17      0.159863   2 C  py                4     -0.156211   1 C  py        
+     7     -0.155743   1 C  px               12      0.156368   2 C  px        
+    35      0.151517   7 H  s                37     -0.152164   8 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.414153D-01
+              MO Center=  6.0D-01, -3.7D-01,  3.1D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.332256   6 C  pz               29      0.305971   6 C  pz        
+    18      0.271787   2 C  pz               14      0.263529   2 C  pz        
+    32      0.178287   6 C  py               28      0.165870   6 C  py        
+    13      0.155048   2 C  py               17      0.151461   2 C  py        
+    39      0.127508   9 H  s                20      0.126750   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.516338D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.8D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.556109   6 C  pz               18      0.520278   2 C  pz        
+    14      0.321168   2 C  pz               17      0.312325   2 C  py        
+    32     -0.303399   6 C  py               20      0.295599   3 H  s         
+    29     -0.296113   6 C  pz               39      0.293917   9 H  s         
+    22     -0.226315   4 H  s                50     -0.213909  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.188509D-01
+              MO Center= -1.8D-01,  4.4D-02, -1.1D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.240493   1 C  s                45      1.213748  10 C  s         
+    52     -0.691280  12 H  s                24     -0.665245   5 H  s         
+    30      0.662544   6 C  s                22     -0.645828   4 H  s         
+    50     -0.629946  11 H  s                20     -0.617815   3 H  s         
+    39     -0.602519   9 H  s                37     -0.554225   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.575577D-01
+              MO Center= -6.8D-02,  2.7D-01, -1.7D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.845114  12 H  s                46      0.815306  10 C  px        
+    50      0.717651  11 H  s                24     -0.680640   5 H  s         
+    22      0.654042   4 H  s                39      0.656058   9 H  s         
+    37     -0.619660   8 H  s                20      0.561067   3 H  s         
+     8     -0.460404   1 C  py               31      0.459378   6 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.657827D-01
+              MO Center=  4.7D-01, -6.4D-01,  4.4D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.076165   7 H  s                37     -0.827862   8 H  s         
+    32      0.685524   6 C  py               24      0.636587   5 H  s         
+     8      0.556846   1 C  py                6      0.519996   1 C  s         
+    45     -0.489511  10 C  s                22     -0.430396   4 H  s         
+    20     -0.417934   3 H  s                52     -0.373959  12 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.833599D-01
+              MO Center= -6.4D-01,  5.2D-02, -2.8D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.710998   1 C  s                45     -1.566977  10 C  s         
+    24     -0.896005   5 H  s                20     -0.808494   3 H  s         
+    39      0.770306   9 H  s                50      0.743245  11 H  s         
+    52      0.711323  12 H  s                22     -0.704676   4 H  s         
+     7     -0.277770   1 C  px               37      0.276869   8 H  s         
+
+ Vector   22  Occ=0.000000D+00  E= 1.902142D-01
+              MO Center=  4.7D-01, -2.6D-01, -7.0D-03, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.390846   6 C  s                37     -0.858622   8 H  s         
+    45     -0.831397  10 C  s                35     -0.824027   7 H  s         
+    39      0.767688   9 H  s                52      0.622501  12 H  s         
+    22     -0.566810   4 H  s                24      0.551227   5 H  s         
+    20      0.527807   3 H  s                 8      0.479608   1 C  py        
+
+ Vector   23  Occ=0.000000D+00  E= 1.988339D-01
+              MO Center= -3.3D-01, -2.2D-01,  1.1D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.132714   6 C  s                20     -0.888426   3 H  s         
+     9     -0.857803   1 C  pz               22      0.856316   4 H  s         
+    35     -0.713336   7 H  s                50      0.677006  11 H  s         
+    37     -0.568643   8 H  s                48     -0.559682  10 C  pz        
+    45     -0.536754  10 C  s                39     -0.509919   9 H  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.053455D-01
+              MO Center= -7.5D-01,  5.1D-01, -5.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50     -1.086455  11 H  s                39      1.077771   9 H  s         
+    20     -0.908307   3 H  s                22      0.860708   4 H  s         
+    48      0.842565  10 C  pz                9     -0.701935   1 C  pz        
+    47      0.579285  10 C  py                8     -0.409130   1 C  py        
+    44      0.214435  10 C  pz               46     -0.212457  10 C  px        
+
+ Vector   25  Occ=0.000000D+00  E= 2.343896D-01
+              MO Center=  2.4D-01, -5.5D-02,  1.0D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.081015  12 H  s                24      1.016544   5 H  s         
+    46      0.860078  10 C  px               37      0.739705   8 H  s         
+    35     -0.693453   7 H  s                 8      0.655614   1 C  py        
+    22     -0.594269   4 H  s                50      0.518554  11 H  s         
+    32     -0.456460   6 C  py               39      0.457241   9 H  s         
+
+ Vector   26  Occ=0.000000D+00  E= 2.474695D-01
+              MO Center= -2.6D-01, -2.2D-02, -9.7D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.797368   2 C  s                 6     -1.147191   1 C  s         
+    45     -1.014455  10 C  s                 7     -0.964845   1 C  px        
+    47      0.903001  10 C  py               30     -0.681302   6 C  s         
+    16     -0.610171   2 C  px                8     -0.531733   1 C  py        
+    48     -0.467183  10 C  pz               18     -0.343871   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.426455D-01
+              MO Center=  2.9D-01, -1.8D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.767154   2 C  py                7      1.264853   1 C  px        
+    16      1.248332   2 C  px               32     -1.153883   6 C  py        
+    37      1.126297   8 H  s                45     -1.095633  10 C  s         
+    47      1.095605  10 C  py                6      1.088316   1 C  s         
+    35     -1.081867   7 H  s                18     -0.784280   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.329966D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.854288   6 C  s                16     -2.560919   2 C  px        
+    31     -2.375492   6 C  px               15     -2.317639   2 C  s         
+    17      1.189412   2 C  py               18     -1.185014   2 C  pz        
+    32      1.177708   6 C  py               33     -1.058945   6 C  pz        
+     8     -0.842812   1 C  py               46      0.799521  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.495231D-01
+              MO Center= -3.7D-01,  7.4D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.611562  10 C  px                8      0.570416   1 C  py        
+    42      0.465239  10 C  px                4     -0.442006   1 C  py        
+     9     -0.378227   1 C  pz               23      0.368838   5 H  s         
+    51      0.352228  12 H  s                27     -0.318011   6 C  px        
+    47     -0.279006  10 C  py                5      0.273166   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.923918D-01
+              MO Center= -3.0D-01, -4.5D-01,  1.3D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.053368   1 C  px                3     -0.679841   1 C  px        
+    32     -0.613081   6 C  py               16      0.542860   2 C  px        
+    46     -0.453234  10 C  px               47      0.414980  10 C  py        
+    31     -0.402655   6 C  px               48     -0.378626  10 C  pz        
+     6      0.315323   1 C  s                34     -0.300306   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.009581D-01
+              MO Center=  3.3D-01, -7.5D-02,  2.2D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.775603  10 C  py               29     -0.580472   6 C  pz        
+     9      0.556472   1 C  pz               33      0.498326   6 C  pz        
+    43     -0.450604  10 C  py               16     -0.413742   2 C  px        
+    14     -0.387068   2 C  pz               17      0.336930   2 C  py        
+    15      0.319620   2 C  s                 7     -0.280001   1 C  px        
+
+ Vector   32  Occ=0.000000D+00  E= 7.107195D-01
+              MO Center=  1.6D-01,  2.1D-01, -4.2D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.711406  10 C  pz               47      0.707600  10 C  py        
+    16     -0.679706   2 C  px               15      0.661798   2 C  s         
+     8     -0.600978   1 C  py                7     -0.483330   1 C  px        
+    43     -0.482802  10 C  py               44      0.472045  10 C  pz        
+    18     -0.444662   2 C  pz               30      0.409662   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.674492D-01
+              MO Center= -3.8D-01,  9.5D-02, -1.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.884272  10 C  pz                9      0.859898   1 C  pz        
+     8      0.561799   1 C  py               44      0.532617  10 C  pz        
+    47     -0.513663  10 C  py                5     -0.506561   1 C  pz        
+    19      0.340430   3 H  s                38     -0.339897   9 H  s         
+     4     -0.335737   1 C  py               21     -0.308608   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.117461D-01
+              MO Center=  7.0D-01, -3.6D-01,  3.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.809210   6 C  pz               29     -0.710501   6 C  pz        
+    32      0.497440   6 C  py               28     -0.439931   6 C  py        
+    17     -0.378602   2 C  py               14      0.366336   2 C  pz        
+    18     -0.349091   2 C  pz               16      0.312661   2 C  px        
+    48     -0.302382  10 C  pz               13      0.259097   2 C  py        
+
+ Vector   35  Occ=0.000000D+00  E= 8.385995D-01
+              MO Center=  1.9D-01, -2.2D-01,  1.4D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.995480   2 C  py               47      0.748388  10 C  py        
+    13     -0.648364   2 C  py               16      0.577601   2 C  px        
+     7      0.569476   1 C  px               48     -0.490511  10 C  pz        
+    34      0.469883   7 H  s                 8      0.463543   1 C  py        
+    18     -0.391598   2 C  pz               23      0.370804   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.489642D-01
+              MO Center=  1.1D+00, -5.8D-01,  5.3D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.661490   8 H  s                31     -0.612981   6 C  px        
+     7     -0.587037   1 C  px               12      0.529075   2 C  px        
+    34      0.507036   7 H  s                30     -0.484316   6 C  s         
+    27      0.462673   6 C  px               46     -0.369648  10 C  px        
+    16     -0.334944   2 C  px               17     -0.323970   2 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.953067D-01
+              MO Center= -6.2D-02, -2.9D-02,  4.5D-02, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.432027   2 C  px               18      1.383526   2 C  pz        
+    30     -1.223111   6 C  s                 9     -1.000786   1 C  pz        
+    46     -0.868540  10 C  px                6      0.722117   1 C  s         
+    45      0.723270  10 C  s                48     -0.628053  10 C  pz        
+    24      0.520097   5 H  s                52      0.513984  12 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.325120D-01
+              MO Center= -1.4D-01, -2.3D-03, -9.8D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.081983   1 C  py               16      1.066344   2 C  px        
+    48      1.002906  10 C  pz               17     -0.965087   2 C  py        
+     9      0.843255   1 C  pz               46     -0.812427  10 C  px        
+    18     -0.727810   2 C  pz               30     -0.725303   6 C  s         
+    47      0.723647  10 C  py               50     -0.687867  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.713859D-01
+              MO Center= -5.8D-01,  1.5D-01, -3.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.972674   2 C  px               30     -0.809797   6 C  s         
+    18      0.597522   2 C  pz                8      0.495682   1 C  py        
+    17     -0.494682   2 C  py               19      0.495413   3 H  s         
+    38      0.488114   9 H  s                21      0.480443   4 H  s         
+    46     -0.476423  10 C  px               49      0.477208  11 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.922827D-01
+              MO Center=  1.6D-01, -9.6D-02,  1.3D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.319978  10 C  px               17     -1.042237   2 C  py        
+     8      0.879490   1 C  py               16     -0.809531   2 C  px        
+    52     -0.785750  12 H  s                24      0.745976   5 H  s         
+     9     -0.738456   1 C  pz                6     -0.722274   1 C  s         
+    35      0.718046   7 H  s                37     -0.705664   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042397D+00
+              MO Center= -6.1D-01,  1.3D-01, -3.6D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.764414   3 H  s                18      0.690813   2 C  pz        
+    50     -0.623915  11 H  s                19     -0.603123   3 H  s         
+    39      0.593725   9 H  s                38     -0.543195   9 H  s         
+    49      0.524555  11 H  s                21      0.502160   4 H  s         
+    22     -0.489320   4 H  s                33     -0.430963   6 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.051556D+00
+              MO Center=  7.5D-01, -5.0D-01,  4.6D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.434902   6 C  py               35      1.265022   7 H  s         
+    37     -1.215015   8 H  s                31      0.853799   6 C  px        
+    46     -0.789874  10 C  px               28     -0.716724   6 C  py        
+    22      0.666324   4 H  s                 8     -0.597158   1 C  py        
+    33     -0.561503   6 C  pz               52      0.514492  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.079265D+00
+              MO Center= -8.5D-01,  3.4D-01, -6.8D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.051606   9 H  s                20      1.000857   3 H  s         
+    50      0.886385  11 H  s                22     -0.841130   4 H  s         
+    38      0.664198   9 H  s                19     -0.601181   3 H  s         
+     9      0.578029   1 C  pz               48     -0.543073  10 C  pz        
+    49     -0.530827  11 H  s                21      0.493839   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.087771D+00
+              MO Center= -1.8D-01, -1.8D-01,  1.3D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.823832   5 H  s                51     -0.709458  12 H  s         
+    24     -0.657997   5 H  s                32     -0.554349   6 C  py        
+    52      0.515670  12 H  s                17     -0.480794   2 C  py        
+    16     -0.456808   2 C  px               31     -0.448160   6 C  px        
+    46      0.427171  10 C  px                7     -0.395431   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110633D+00
+              MO Center=  3.8D-01, -1.2D-01,  1.3D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.929129   5 H  s                52      0.932419  12 H  s         
+    51     -0.795427  12 H  s                23     -0.706004   5 H  s         
+    31      0.687516   6 C  px               37     -0.673087   8 H  s         
+    35     -0.603725   7 H  s                27     -0.418419   6 C  px        
+    30      0.393360   6 C  s                 6     -0.379437   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.146838D+00
+              MO Center= -6.4D-01,  3.6D-01, -4.0D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.862964  12 H  s                47     -0.819130  10 C  py        
+     8     -0.772861   1 C  py               24     -0.738439   5 H  s         
+    46     -0.624308  10 C  px               45     -0.558217  10 C  s         
+     6      0.553783   1 C  s                50      0.531521  11 H  s         
+    49     -0.504885  11 H  s                21      0.491934   4 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.163655D+00
+              MO Center=  1.8D-01, -2.1D-01,  1.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.709029   2 C  px               30     -1.637534   6 C  s         
+    31      1.383522   6 C  px               17     -1.356426   2 C  py        
+    18      1.287332   2 C  pz               15      0.719754   2 C  s         
+    35     -0.719947   7 H  s                45      0.712256  10 C  s         
+    37     -0.699808   8 H  s                32     -0.678327   6 C  py        
+
+ Vector   48  Occ=0.000000D+00  E= 1.424687D+00
+              MO Center=  4.9D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.304003   6 C  s                26     -1.253797   6 C  s         
+    11     -0.929083   2 C  s                15      0.879438   2 C  s         
+    16     -0.813214   2 C  px               37     -0.610230   8 H  s         
+    35     -0.588238   7 H  s                41     -0.541078  10 C  s         
+     2     -0.536678   1 C  s                45      0.524357  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.509827D+00
+              MO Center=  6.4D-01, -4.3D-01,  4.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.044649   2 C  py               32     -2.228995   6 C  py        
+    16      2.176646   2 C  px               45     -1.442702  10 C  s         
+    31     -1.381474   6 C  px               18     -1.317427   2 C  pz        
+     6      1.289675   1 C  s                33      0.998107   6 C  pz        
+     7      0.837752   1 C  px               35     -0.781171   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742431D+00
+              MO Center=  4.5D-01, -2.4D-01,  1.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.673964   6 C  s                 6     -2.007395   1 C  s         
+    45     -1.834296  10 C  s                16     -1.759862   2 C  px        
+    15     -1.744450   2 C  s                26     -1.300992   6 C  s         
+    41      0.973598  10 C  s                 2      0.931542   1 C  s         
+    31     -0.868430   6 C  px               11      0.704680   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.911313D+00
+              MO Center=  5.9D-02, -6.6D-02,  3.1D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.948806   2 C  s                45     -2.764747  10 C  s         
+     6     -2.555539   1 C  s                30     -2.206139   6 C  s         
+    11     -1.631094   2 C  s                41      0.980852  10 C  s         
+     2      0.912649   1 C  s                 7     -0.597512   1 C  px        
+    31      0.576407   6 C  px               26      0.493436   6 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.035012D+00
+              MO Center= -5.5D-01,  1.3D-01, -2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.100345   1 C  s                45     -3.918518  10 C  s         
+    17      2.154946   2 C  py               16      1.606533   2 C  px        
+     2     -1.524496   1 C  s                41      1.464274  10 C  s         
+    18     -0.924357   2 C  pz               32     -0.866003   6 C  py        
+     7      0.761153   1 C  px               47      0.704789  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16106506 y =  -0.23301459 z =   0.10342941
+
+ moments of inertia (a.u.)
+ ------------------
+         215.104329891438         -22.435346188428         -23.640077584353
+         -22.435346188428         252.375666965897          78.453717513278
+         -23.640077584353          78.453717513278         342.805361485513
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.156358     -2.091216     -2.091216      4.026075
+     1   0 1 0      0.052714      3.500229      3.500229     -6.947744
+     1   0 0 1     -0.123792     -1.319249     -1.319249      2.514706
+
+     2   2 0 0    -19.123100    -71.460025    -71.460025    123.796950
+     2   1 1 0      0.248948     -6.904930     -6.904930     14.058808
+     2   1 0 1      0.131390     -7.171909     -7.171909     14.475209
+     2   0 2 0    -19.382562    -60.870030    -60.870030    102.357499
+     2   0 1 1     -0.755465     24.615500     24.615500    -49.986465
+     2   0 0 2    -20.469628    -31.891402    -31.891402     43.313176
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.262690  -1.557801   0.370692   -0.003543  -0.000961   0.000293
+   2 C       0.314063  -0.294253   0.247240   -0.000126   0.001000   0.001917
+   3 H      -2.879339  -2.033796  -1.554993    0.000871   0.000756  -0.000714
+   4 H      -3.677564  -0.264912   1.166211   -0.000471   0.000937  -0.000911
+   5 H      -2.195166  -3.288149   1.497636    0.001165   0.000075  -0.000296
+   6 C       2.420413  -1.312751   1.197778    0.000490  -0.000774   0.001623
+   7 H       2.438167  -3.125920   2.171931    0.000829  -0.002999   0.000294
+   8 H       4.229709  -0.364457   0.944466    0.000999   0.002075  -0.002435
+   9 H      -0.087847   1.702841  -3.240913    0.000800  -0.002650   0.001701
+  10 C       0.363441   2.146622  -1.267397   -0.001563   0.001506  -0.002690
+  11 H      -1.044123   3.501774  -0.567982   -0.000022   0.000996   0.000413
+  12 H       2.230876   3.033972  -1.191530    0.000572   0.000039   0.000806
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   5 energy=       -156.372521
+ string: running bead                     6
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     94.8
+   Time prior to 1st pass:     94.8
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3726815828 -2.75D+02  3.31D-04  2.35D-04    94.9
+ d= 0,ls=0.0,diis     2   -156.3727176494 -3.61D-05  1.49D-04  3.30D-05    94.9
+ d= 0,ls=0.0,diis     3   -156.3727177645 -1.15D-07  8.95D-05  3.19D-05    95.0
+ d= 0,ls=0.0,diis     4   -156.3727217313 -3.97D-06  1.88D-05  2.17D-06    95.0
+ d= 0,ls=0.0,diis     5   -156.3727220144 -2.83D-07  1.77D-06  1.09D-08    95.1
+
+
+         Total DFT energy =     -156.372722014407
+      One electron energy =     -444.251482075765
+           Coulomb energy =      193.388156002577
+    Exchange-Corr. energy =      -24.581385481976
+ Nuclear repulsion energy =      119.071989540756
+
+ Numeric. integr. density =       32.000002422595
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.013052D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.2D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985531   2 C  s                11      0.109922   2 C  s         
+    15     -0.094457   2 C  s                30      0.032834   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011365D+01
+              MO Center= -1.0D+00, -5.9D-01,  9.3D-02, r^2= 7.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.926588   1 C  s                40     -0.338345  10 C  s         
+     2      0.106539   1 C  s                 6     -0.091520   1 C  s         
+    41     -0.040754  10 C  s                45      0.039820  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011285D+01
+              MO Center=  3.0D-02,  9.1D-01, -5.7D-01, r^2= 7.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.926156  10 C  s                 1      0.337219   1 C  s         
+    41      0.104886  10 C  s                45     -0.085545  10 C  s         
+     2      0.036349   1 C  s                 6     -0.025036   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010272D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985064   6 C  s                26      0.106389   6 C  s         
+    30     -0.080722   6 C  s                15      0.025273   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.019410D-01
+              MO Center=  1.1D-01, -1.3D-01,  6.1D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.331518   2 C  s                 6      0.240110   1 C  s         
+    45      0.240680  10 C  s                30      0.199468   6 C  s         
+    11      0.171110   2 C  s                10     -0.161562   2 C  s         
+    26      0.113080   6 C  s                25     -0.102491   6 C  s         
+    40     -0.100345  10 C  s                 1     -0.099226   1 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.895593D-01
+              MO Center= -5.1D-01,  3.0D-02, -1.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.485905   1 C  s                45     -0.436505  10 C  s         
+     1     -0.159128   1 C  s                 2      0.150410   1 C  s         
+    40      0.142763  10 C  s                41     -0.134553  10 C  s         
+    13     -0.102200   2 C  py               23      0.096925   5 H  s         
+    12     -0.089900   2 C  px               19      0.090046   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.782178D-01
+              MO Center=  4.5D-01, -1.7D-01,  1.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.416219   6 C  s                45     -0.329928  10 C  s         
+     6     -0.251320   1 C  s                26      0.172377   6 C  s         
+    25     -0.163474   6 C  s                12      0.155784   2 C  px        
+    40      0.107577  10 C  s                41     -0.103149  10 C  s         
+    34      0.094797   7 H  s                15      0.092923   2 C  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.189533D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.466800   2 C  s                30     -0.284126   6 C  s         
+     6     -0.187174   1 C  s                45     -0.185013  10 C  s         
+    27     -0.178369   6 C  px                3      0.139986   1 C  px        
+    11      0.138958   2 C  s                43     -0.138778  10 C  py        
+    10     -0.134948   2 C  s                34     -0.127872   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.508596D-01
+              MO Center=  4.6D-01, -3.0D-01,  2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.222103   6 C  py                3     -0.172557   1 C  px        
+    13      0.152812   2 C  py               34     -0.151449   7 H  s         
+    32      0.143744   6 C  py               36      0.138082   8 H  s         
+    27      0.129713   6 C  px               42      0.127079  10 C  px        
+    12      0.125850   2 C  px               35     -0.122264   7 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.428234D-01
+              MO Center=  1.3D-01, -2.0D-01,  1.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.199660   1 C  py               27      0.188496   6 C  px        
+    42     -0.182000  10 C  px               12     -0.178884   2 C  px        
+    23     -0.157339   5 H  s                51     -0.146714  12 H  s         
+     8      0.143186   1 C  py               46     -0.134145  10 C  px        
+    30      0.127426   6 C  s                24     -0.122633   5 H  s         
+
+ Vector   11  Occ=2.000000D+00  E=-4.304671D-01
+              MO Center= -5.5D-01,  2.1D-01, -3.2D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.212752  10 C  pz                5      0.204555   1 C  pz        
+    48      0.156814  10 C  pz                9      0.149951   1 C  pz        
+    38     -0.145770   9 H  s                19     -0.137692   3 H  s         
+    39     -0.133621   9 H  s                49      0.134101  11 H  s         
+    21      0.132419   4 H  s                43      0.132934  10 C  py        
+
+ Vector   12  Occ=2.000000D+00  E=-3.849303D-01
+              MO Center= -7.5D-01,  2.1D-01, -3.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.245074   1 C  pz               44     -0.228754  10 C  pz        
+     9      0.195732   1 C  pz               48     -0.182133  10 C  pz        
+    19     -0.169346   3 H  s                38      0.168389   9 H  s         
+    21      0.157315   4 H  s                20     -0.153901   3 H  s         
+    39      0.151837   9 H  s                49     -0.149184  11 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.697279D-01
+              MO Center= -8.1D-03, -1.8D-01,  9.9D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.230672  10 C  px                4      0.198840   1 C  py        
+    46      0.180335  10 C  px               23     -0.178749   5 H  s         
+    24     -0.168504   5 H  s                51      0.164458  12 H  s         
+     8      0.157504   1 C  py               52      0.154793  12 H  s         
+    28     -0.145660   6 C  py                5     -0.134292   1 C  pz        
+
+ Vector   14  Occ=2.000000D+00  E=-3.649829D-01
+              MO Center=  3.3D-03,  9.4D-02, -6.6D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.232193   2 C  px               27     -0.200624   6 C  px        
+    42     -0.198536  10 C  px                3     -0.195849   1 C  px        
+    46     -0.168597  10 C  px                7     -0.151176   1 C  px        
+    16      0.145547   2 C  px               50      0.126560  11 H  s         
+    51     -0.120053  12 H  s                49      0.113965  11 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.326316D-01
+              MO Center=  2.7D-01, -2.1D-01,  1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.230276   2 C  py               43     -0.217471  10 C  py        
+     3     -0.202991   1 C  px               47     -0.170477  10 C  py        
+    17      0.159684   2 C  py                7     -0.156859   1 C  px        
+    12      0.157299   2 C  px                4     -0.154691   1 C  py        
+    37     -0.152011   8 H  s                35      0.151176   7 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.414993D-01
+              MO Center=  6.0D-01, -3.7D-01,  3.1D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.330354   6 C  pz               29      0.304342   6 C  pz        
+    18      0.270306   2 C  pz               14      0.263288   2 C  pz        
+    32      0.180696   6 C  py               28      0.167743   6 C  py        
+    13      0.155629   2 C  py               17      0.152885   2 C  py        
+    20      0.126154   3 H  s                39      0.126606   9 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.528196D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.8D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.553855   6 C  pz               18      0.521114   2 C  pz        
+    14      0.320709   2 C  pz               17      0.312717   2 C  py        
+    32     -0.307025   6 C  py               29     -0.295567   6 C  pz        
+    20      0.288124   3 H  s                39      0.286533   9 H  s         
+    22     -0.232949   4 H  s                50     -0.222878  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.187517D-01
+              MO Center= -1.7D-01,  3.9D-02, -1.0D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.236627   1 C  s                45      1.214762  10 C  s         
+    52     -0.692601  12 H  s                24     -0.667994   5 H  s         
+    30      0.665763   6 C  s                22     -0.639747   4 H  s         
+    50     -0.626263  11 H  s                20     -0.617437   3 H  s         
+    39     -0.603713   9 H  s                37     -0.552355   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.573599D-01
+              MO Center= -8.3D-02,  2.5D-01, -1.8D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.836183  12 H  s                46      0.815843  10 C  px        
+    50      0.712618  11 H  s                24     -0.684092   5 H  s         
+    39      0.663565   9 H  s                22      0.648907   4 H  s         
+    37     -0.608520   8 H  s                20      0.578359   3 H  s         
+     8     -0.465588   1 C  py               31      0.455496   6 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.655564D-01
+              MO Center=  4.9D-01, -6.2D-01,  4.3D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.065030   7 H  s                37     -0.843410   8 H  s         
+    32      0.682624   6 C  py               24      0.632123   5 H  s         
+     8      0.554220   1 C  py                6      0.512964   1 C  s         
+    45     -0.485805  10 C  s                22     -0.420046   4 H  s         
+    20     -0.414327   3 H  s                52     -0.388863  12 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.832632D-01
+              MO Center= -6.4D-01,  7.9D-02, -2.8D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.705377   1 C  s                45     -1.581999  10 C  s         
+    24     -0.880773   5 H  s                20     -0.796528   3 H  s         
+    39      0.771564   9 H  s                50      0.748030  11 H  s         
+    22     -0.722887   4 H  s                52      0.722274  12 H  s         
+     7     -0.283269   1 C  px               47     -0.279354  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.911221D-01
+              MO Center=  5.1D-01, -3.0D-01,  4.1D-02, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.436196   6 C  s                37     -0.870243   8 H  s         
+    35     -0.852359   7 H  s                45     -0.811450  10 C  s         
+    39      0.725959   9 H  s                52      0.630393  12 H  s         
+    24      0.576098   5 H  s                22     -0.536814   4 H  s         
+    20      0.522084   3 H  s                 6     -0.496855   1 C  s         
+
+ Vector   23  Occ=0.000000D+00  E= 1.981155D-01
+              MO Center= -3.3D-01, -1.4D-01,  7.5D-02, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.091421   6 C  s                20     -0.865088   3 H  s         
+    22      0.849899   4 H  s                 9     -0.842578   1 C  pz        
+    50      0.725179  11 H  s                35     -0.683165   7 H  s         
+    48     -0.605168  10 C  pz               39     -0.570812   9 H  s         
+    37     -0.557584   8 H  s                45     -0.516587  10 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.051680D-01
+              MO Center= -8.0D-01,  4.8D-01, -5.5D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.063600   9 H  s                50     -1.065728  11 H  s         
+    20     -0.931302   3 H  s                22      0.895083   4 H  s         
+    48      0.834707  10 C  pz                9     -0.725563   1 C  pz        
+    47      0.557822  10 C  py                8     -0.428928   1 C  py        
+    44      0.212993  10 C  pz               46     -0.203036  10 C  px        
+
+ Vector   25  Occ=0.000000D+00  E= 2.345098D-01
+              MO Center=  2.4D-01, -7.5D-02,  9.8D-02, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.081195  12 H  s                24      1.023512   5 H  s         
+    46      0.866455  10 C  px               37      0.742687   8 H  s         
+    35     -0.695098   7 H  s                 8      0.641607   1 C  py        
+    22     -0.573982   4 H  s                50      0.510381  11 H  s         
+    39      0.468508   9 H  s                 7     -0.461876   1 C  px        
+
+ Vector   26  Occ=0.000000D+00  E= 2.469508D-01
+              MO Center= -2.6D-01, -1.4D-02, -1.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.795453   2 C  s                 6     -1.139109   1 C  s         
+    45     -1.025711  10 C  s                 7     -0.951641   1 C  px        
+    47      0.906168  10 C  py               30     -0.675867   6 C  s         
+    16     -0.609564   2 C  px                8     -0.544342   1 C  py        
+    48     -0.475872  10 C  pz               18     -0.333638   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.423467D-01
+              MO Center=  2.9D-01, -1.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.766564   2 C  py                7      1.265723   1 C  px        
+    16      1.246274   2 C  px               32     -1.150970   6 C  py        
+    37      1.122915   8 H  s                45     -1.094509  10 C  s         
+     6      1.088935   1 C  s                47      1.092293  10 C  py        
+    35     -1.085604   7 H  s                18     -0.785006   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.334999D-01
+              MO Center=  1.0D+00, -5.9D-01,  5.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.848942   6 C  s                16     -2.549800   2 C  px        
+    31     -2.370664   6 C  px               15     -2.319668   2 C  s         
+    18     -1.195749   2 C  pz               17      1.188247   2 C  py        
+    32      1.166750   6 C  py               33     -1.080506   6 C  pz        
+     8     -0.838607   1 C  py               46      0.799723  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.493955D-01
+              MO Center= -3.7D-01,  7.7D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.618545  10 C  px                8      0.575258   1 C  py        
+    42      0.468191  10 C  px                4     -0.444373   1 C  py        
+     9     -0.375960   1 C  pz               23      0.367786   5 H  s         
+    51      0.353182  12 H  s                27     -0.313739   6 C  px        
+     5      0.272878   1 C  pz               47     -0.274222  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.928737D-01
+              MO Center= -2.7D-01, -3.9D-01,  1.1D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.033543   1 C  px                3     -0.664717   1 C  px        
+    32     -0.612603   6 C  py               16      0.506518   2 C  px        
+    47      0.462598  10 C  py               46     -0.446003  10 C  px        
+    31     -0.407797   6 C  px               48     -0.389385  10 C  pz        
+    43     -0.311683  10 C  py               34     -0.302642   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.014767D-01
+              MO Center=  3.3D-01, -1.3D-01,  5.2D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.719835  10 C  py               29     -0.583031   6 C  pz        
+     9      0.554094   1 C  pz               33      0.495934   6 C  pz        
+    43     -0.417851  10 C  py               14     -0.400942   2 C  pz        
+    16     -0.391968   2 C  px                7     -0.302796   1 C  px        
+    17      0.301381   2 C  py               15      0.297967   2 C  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.098210D-01
+              MO Center=  1.3D-01,  2.1D-01, -5.8D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.733804  10 C  py               16     -0.713683   2 C  px        
+    48     -0.699570  10 C  pz               15      0.677392   2 C  s         
+     8     -0.604822   1 C  py                7     -0.517450   1 C  px        
+    43     -0.496003  10 C  py               44      0.464353  10 C  pz        
+    18     -0.453762   2 C  pz               30      0.427106   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.675287D-01
+              MO Center= -3.8D-01,  8.8D-02, -1.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.883743  10 C  pz                9      0.867087   1 C  pz        
+     8      0.556765   1 C  py               44      0.528183  10 C  pz        
+    47     -0.517214  10 C  py                5     -0.509518   1 C  pz        
+    19      0.337309   3 H  s                38     -0.335402   9 H  s         
+     4     -0.330763   1 C  py               21     -0.312355   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.122145D-01
+              MO Center=  7.1D-01, -3.8D-01,  3.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.816434   6 C  pz               29     -0.713669   6 C  pz        
+    32      0.498119   6 C  py               28     -0.438372   6 C  py        
+    18     -0.385126   2 C  pz               14      0.381249   2 C  pz        
+    17     -0.364055   2 C  py               48     -0.280539  10 C  pz        
+    16      0.273870   2 C  px               13      0.258784   2 C  py        
+
+ Vector   35  Occ=0.000000D+00  E= 8.388510D-01
+              MO Center=  1.6D-01, -2.0D-01,  1.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.996373   2 C  py               47      0.754895  10 C  py        
+    13     -0.646081   2 C  py               16      0.589601   2 C  px        
+     7      0.579217   1 C  px               48     -0.481503  10 C  pz        
+     8      0.470684   1 C  py               34      0.455646   7 H  s         
+    18     -0.404611   2 C  pz               23      0.375140   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.484535D-01
+              MO Center=  1.1D+00, -6.0D-01,  5.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.665803   8 H  s                31     -0.619212   6 C  px        
+     7     -0.573279   1 C  px               12      0.520780   2 C  px        
+    34      0.519155   7 H  s                30     -0.488107   6 C  s         
+    27      0.466266   6 C  px               46     -0.367478  10 C  px        
+    16     -0.318712   2 C  px               17     -0.307656   2 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.967200D-01
+              MO Center= -7.0D-02, -2.0D-02,  2.4D-02, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.523490   2 C  px               18      1.311164   2 C  pz        
+    30     -1.291344   6 C  s                 9     -0.950211   1 C  pz        
+    46     -0.938215  10 C  px                6      0.747067   1 C  s         
+    45      0.740347  10 C  s                48     -0.578568  10 C  pz        
+     8      0.549523   1 C  py               24      0.541458   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.309679D-01
+              MO Center= -1.4D-01, -8.5D-03, -9.4D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.056500  10 C  pz                8      1.030526   1 C  py        
+    16      0.943845   2 C  px               17     -0.938530   2 C  py        
+     9      0.922366   1 C  pz               18     -0.833632   2 C  pz        
+    47      0.735799  10 C  py               46     -0.729120  10 C  px        
+    50     -0.666745  11 H  s                22     -0.650745   4 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.710071D-01
+              MO Center= -5.8D-01,  1.6D-01, -3.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.979252   2 C  px               30     -0.809135   6 C  s         
+    18      0.579879   2 C  pz               19      0.493253   3 H  s         
+     8      0.488469   1 C  py               17     -0.490106   2 C  py        
+    38      0.488039   9 H  s                46     -0.489806  10 C  px        
+    21      0.481149   4 H  s                49      0.480802  11 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.919194D-01
+              MO Center=  1.5D-01, -1.1D-01,  2.3D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.317395  10 C  px               17     -1.046644   2 C  py        
+     8      0.894823   1 C  py               16     -0.792530   2 C  px        
+    52     -0.775693  12 H  s                24      0.748311   5 H  s         
+     9     -0.729199   1 C  pz                6     -0.715920   1 C  s         
+    35      0.715746   7 H  s                37     -0.705665   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042845D+00
+              MO Center= -6.6D-01,  1.5D-01, -3.6D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.757990   3 H  s                18      0.690006   2 C  pz        
+    50     -0.629570  11 H  s                19     -0.605423   3 H  s         
+    39      0.593755   9 H  s                38     -0.544362   9 H  s         
+    49      0.533653  11 H  s                22     -0.526876   4 H  s         
+    21      0.518580   4 H  s                33     -0.413904   6 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.051374D+00
+              MO Center=  8.1D-01, -5.1D-01,  4.7D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.450142   6 C  py               35      1.278840   7 H  s         
+    37     -1.239825   8 H  s                31      0.887306   6 C  px        
+    46     -0.789199  10 C  px               28     -0.723766   6 C  py        
+    22      0.622014   4 H  s                 8     -0.595890   1 C  py        
+    33     -0.579636   6 C  pz               52      0.499458  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.079086D+00
+              MO Center= -8.9D-01,  3.7D-01, -6.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.039601   9 H  s                20      0.993961   3 H  s         
+    50      0.907538  11 H  s                22     -0.865434   4 H  s         
+    38      0.652644   9 H  s                19     -0.596525   3 H  s         
+     9      0.584427   1 C  pz               48     -0.555492  10 C  pz        
+    49     -0.548847  11 H  s                21      0.512884   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.087206D+00
+              MO Center= -1.5D-01, -1.4D-01,  9.6D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.812453   5 H  s                51     -0.731929  12 H  s         
+    24     -0.649201   5 H  s                52      0.549270  12 H  s         
+    32     -0.535874   6 C  py               17     -0.491151   2 C  py        
+    16     -0.453635   2 C  px               31     -0.426276   6 C  px        
+    46      0.414522  10 C  px                7     -0.385139   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110086D+00
+              MO Center=  3.5D-01, -1.6D-01,  1.4D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.938317   5 H  s                52      0.938024  12 H  s         
+    51     -0.787396  12 H  s                23     -0.724014   5 H  s         
+    31      0.686168   6 C  px               37     -0.668994   8 H  s         
+    35     -0.599062   7 H  s                27     -0.417106   6 C  px        
+    30      0.388283   6 C  s                 6     -0.363581   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.146154D+00
+              MO Center= -6.5D-01,  3.4D-01, -3.9D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.856416  12 H  s                47     -0.800317  10 C  py        
+     8     -0.778560   1 C  py               24     -0.749452   5 H  s         
+    46     -0.629883  10 C  px                6      0.554699   1 C  s         
+    45     -0.557146  10 C  s                50      0.516902  11 H  s         
+    49     -0.500226  11 H  s                21      0.490908   4 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.163376D+00
+              MO Center=  2.1D-01, -2.2D-01,  1.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.709948   2 C  px               30     -1.635836   6 C  s         
+    31      1.386501   6 C  px               17     -1.349356   2 C  py        
+    18      1.303728   2 C  pz               35     -0.726252   7 H  s         
+    15      0.721914   2 C  s                37     -0.708015   8 H  s         
+    45      0.708371  10 C  s                32     -0.679615   6 C  py        
+
+ Vector   48  Occ=0.000000D+00  E= 1.424211D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.302160   6 C  s                26     -1.252842   6 C  s         
+    11     -0.929943   2 C  s                15      0.879598   2 C  s         
+    16     -0.810789   2 C  px               37     -0.607894   8 H  s         
+    35     -0.589449   7 H  s                41     -0.540470  10 C  s         
+     2     -0.536720   1 C  s                45      0.519792  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.511219D+00
+              MO Center=  6.4D-01, -4.3D-01,  3.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.045467   2 C  py               32     -2.219224   6 C  py        
+    16      2.170951   2 C  px               45     -1.421813  10 C  s         
+    31     -1.400280   6 C  px               18     -1.325793   2 C  pz        
+     6      1.294066   1 C  s                33      0.995734   6 C  pz        
+     7      0.843466   1 C  px               35     -0.774290   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.741731D+00
+              MO Center=  4.5D-01, -2.5D-01,  1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.678817   6 C  s                 6     -1.988228   1 C  s         
+    45     -1.845643  10 C  s                15     -1.748823   2 C  s         
+    16     -1.738609   2 C  px               26     -1.303110   6 C  s         
+    41      0.969978  10 C  s                 2      0.932004   1 C  s         
+    31     -0.881455   6 C  px               11      0.706729   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.912040D+00
+              MO Center=  5.4D-02, -7.6D-02,  2.9D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.945199   2 C  s                45     -2.741719  10 C  s         
+     6     -2.582597   1 C  s                30     -2.203681   6 C  s         
+    11     -1.629039   2 C  s                41      0.974028  10 C  s         
+     2      0.924884   1 C  s                 7     -0.601808   1 C  px        
+    31      0.579718   6 C  px               52      0.495355  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.035429D+00
+              MO Center= -5.4D-01,  1.4D-01, -2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.087246   1 C  s                45     -3.945533  10 C  s         
+    17      2.172380   2 C  py               16      1.608532   2 C  px        
+     2     -1.517162   1 C  s                41      1.470406  10 C  s         
+    18     -0.938262   2 C  pz               32     -0.873918   6 C  py        
+     7      0.761785   1 C  px               47      0.711009  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16172775 y =  -0.23357100 z =   0.09901825
+
+ moments of inertia (a.u.)
+ ------------------
+         215.636499087233         -22.510234712506         -23.742059901087
+         -22.510234712506         252.529651831010          78.764865241676
+         -23.742059901087          78.764865241676         342.772101434535
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.157716     -2.097616     -2.097616      4.037516
+     1   0 1 0      0.057317      3.504465      3.504465     -6.951612
+     1   0 0 1     -0.115389     -1.264289     -1.264289      2.413189
+
+     2   2 0 0    -19.128808    -71.395134    -71.395134    123.661460
+     2   1 1 0      0.257092     -6.928479     -6.928479     14.114051
+     2   1 0 1      0.147480     -7.199331     -7.199331     14.546143
+     2   0 2 0    -19.397804    -60.924009    -60.924009    102.450215
+     2   0 1 1     -0.762599     24.699526     24.699526    -50.161652
+     2   0 0 2    -20.450591    -31.999940    -31.999940     43.549288
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.260892  -1.559810   0.369020   -0.003750  -0.001119   0.000320
+   2 C       0.317731  -0.299137   0.231353   -0.000048   0.000943   0.001628
+   3 H      -2.902535  -2.019826  -1.552213    0.000773   0.000694  -0.000742
+   4 H      -3.660661  -0.268340   1.193398   -0.000299   0.000994  -0.000757
+   5 H      -2.184414  -3.298086   1.483714    0.001175  -0.000001  -0.000214
+   6 C       2.419697  -1.312266   1.198508    0.000705  -0.000887   0.001632
+   7 H       2.425514  -3.118840   2.185988    0.000579  -0.003053   0.000528
+   8 H       4.231800  -0.364591   0.959741    0.001232   0.002174  -0.002179
+   9 H      -0.134893   1.730889  -3.243279    0.000640  -0.002312   0.001341
+  10 C       0.362994   2.148445  -1.274923   -0.001644   0.001882  -0.003110
+  11 H      -1.016437   3.509945  -0.531538   -0.000154   0.000814   0.000648
+  12 H       2.241957   3.013845  -1.226371    0.000791  -0.000130   0.000905
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   6 energy=       -156.372722
+ string: running bead                     7
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     95.4
+   Time prior to 1st pass:     95.4
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3728787913 -2.75D+02  2.80D-04  1.64D-04    95.4
+ d= 0,ls=0.0,diis     2   -156.3729021764 -2.34D-05  1.37D-04  3.02D-05    95.5
+ d= 0,ls=0.0,diis     3   -156.3729027432 -5.67D-07  8.08D-05  2.52D-05    95.5
+ d= 0,ls=0.0,diis     4   -156.3729058802 -3.14D-06  1.71D-05  1.91D-06    95.5
+ d= 0,ls=0.0,diis     5   -156.3729061276 -2.47D-07  1.58D-06  6.66D-09    95.6
+
+
+         Total DFT energy =     -156.372906127631
+      One electron energy =     -444.238482317011
+           Coulomb energy =      193.381628998058
+    Exchange-Corr. energy =      -24.581441534016
+ Nuclear repulsion energy =      119.065388725338
+
+ Numeric. integr. density =       32.000000152856
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.013051D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.1D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985528   2 C  s                11      0.109912   2 C  s         
+    15     -0.094445   2 C  s                30      0.032865   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011359D+01
+              MO Center= -9.5D-01, -4.8D-01,  3.7D-02, r^2= 9.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.893621   1 C  s                40     -0.417882  10 C  s         
+     2      0.102950   1 C  s                 6     -0.088965   1 C  s         
+    41     -0.049742  10 C  s                45      0.047124  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011292D+01
+              MO Center= -5.5D-02,  7.8D-01, -5.2D-01, r^2= 9.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.893096  10 C  s                 1      0.416797   1 C  s         
+    41      0.100937  10 C  s                45     -0.081834  10 C  s         
+     2      0.045513   1 C  s                 6     -0.032887   1 C  s         
+    10      0.025626   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010270D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985065   6 C  s                26      0.106389   6 C  s         
+    30     -0.080737   6 C  s                15      0.025264   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.018933D-01
+              MO Center=  1.2D-01, -1.3D-01,  6.0D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.331448   2 C  s                 6      0.240171   1 C  s         
+    45      0.240575  10 C  s                30      0.199652   6 C  s         
+    11      0.171196   2 C  s                10     -0.161589   2 C  s         
+    26      0.113186   6 C  s                25     -0.102591   6 C  s         
+    40     -0.100175  10 C  s                 1     -0.099313   1 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.895985D-01
+              MO Center= -5.0D-01,  4.9D-02, -1.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.481646   1 C  s                45     -0.441703  10 C  s         
+     1     -0.157729   1 C  s                 2      0.149075   1 C  s         
+    40      0.144495  10 C  s                41     -0.136249  10 C  s         
+    13     -0.103708   2 C  py               23      0.096285   5 H  s         
+    51     -0.090118  12 H  s                19      0.089067   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.781899D-01
+              MO Center=  4.4D-01, -1.9D-01,  1.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.416512   6 C  s                45     -0.323000  10 C  s         
+     6     -0.259341   1 C  s                26      0.172535   6 C  s         
+    25     -0.163611   6 C  s                12      0.156889   2 C  px        
+    40      0.105368  10 C  s                41     -0.101093  10 C  s         
+    34      0.094795   7 H  s                36      0.093573   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.190393D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.466557   2 C  s                30     -0.283972   6 C  s         
+     6     -0.186884   1 C  s                45     -0.185186  10 C  s         
+    27     -0.178009   6 C  px                3      0.139814   1 C  px        
+    11      0.139003   2 C  s                43     -0.138898  10 C  py        
+    10     -0.134947   2 C  s                34     -0.127572   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.509122D-01
+              MO Center=  4.6D-01, -3.0D-01,  2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.220399   6 C  py                3     -0.172498   1 C  px        
+    13      0.154175   2 C  py               34     -0.150280   7 H  s         
+    32      0.142670   6 C  py               36      0.139175   8 H  s         
+    27      0.133067   6 C  px               42      0.125070  10 C  px        
+    12      0.123424   2 C  px               35     -0.121451   7 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.427970D-01
+              MO Center=  1.4D-01, -1.9D-01,  1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.199268   1 C  py               27      0.186656   6 C  px        
+    42     -0.184628  10 C  px               12     -0.181324   2 C  px        
+    23     -0.156453   5 H  s                51     -0.147636  12 H  s         
+     8      0.142843   1 C  py               46     -0.136031  10 C  px        
+    30      0.127443   6 C  s                16     -0.121256   2 C  px        
+
+ Vector   11  Occ=2.000000D+00  E=-4.303766D-01
+              MO Center= -5.6D-01,  2.1D-01, -3.1D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.213293  10 C  pz                5      0.206210   1 C  pz        
+    48      0.157218  10 C  pz                9      0.151315   1 C  pz        
+    38     -0.143996   9 H  s                19     -0.137304   3 H  s         
+    49      0.135458  11 H  s                21      0.133433   4 H  s         
+    14      0.132154   2 C  pz               39     -0.132130   9 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.849403D-01
+              MO Center= -7.5D-01,  2.2D-01, -3.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.243431   1 C  pz               44     -0.230730  10 C  pz        
+     9      0.194445   1 C  pz               48     -0.183948  10 C  pz        
+    19     -0.167470   3 H  s                38      0.166722   9 H  s         
+    21      0.158989   4 H  s                20     -0.152124   3 H  s         
+    49     -0.152120  11 H  s                39      0.150455   9 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.696828D-01
+              MO Center=  6.0D-03, -1.7D-01,  8.4D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.233290  10 C  px                4      0.198015   1 C  py        
+    46      0.182598  10 C  px               23     -0.178077   5 H  s         
+    24     -0.167904   5 H  s                51      0.166612  12 H  s         
+     8      0.156759   1 C  py               52      0.156918  12 H  s         
+    28     -0.147729   6 C  py                5     -0.134423   1 C  pz        
+
+ Vector   14  Occ=2.000000D+00  E=-3.648833D-01
+              MO Center= -1.1D-02,  6.6D-02, -6.3D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.231718   2 C  px               27     -0.201616   6 C  px        
+     3     -0.197628   1 C  px               42     -0.194627  10 C  px        
+    46     -0.165530  10 C  px                7     -0.152698   1 C  px        
+    16      0.145357   2 C  px               50      0.122716  11 H  s         
+    51     -0.117069  12 H  s                31     -0.110617   6 C  px        
+
+ Vector   15  Occ=2.000000D+00  E=-3.328025D-01
+              MO Center=  2.7D-01, -2.1D-01,  1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.229872   2 C  py               43     -0.219006  10 C  py        
+     3     -0.203864   1 C  px               47     -0.171724  10 C  py        
+    17      0.159489   2 C  py                7     -0.157399   1 C  px        
+    12      0.157681   2 C  px                4     -0.153259   1 C  py        
+    35      0.151358   7 H  s                37     -0.152035   8 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.415572D-01
+              MO Center=  6.0D-01, -3.7D-01,  3.1D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.328174   6 C  pz               29      0.302470   6 C  pz        
+    18      0.268879   2 C  pz               14      0.263155   2 C  pz        
+    32      0.183241   6 C  py               28      0.169810   6 C  py        
+    13      0.155825   2 C  py               17      0.154045   2 C  py        
+    20      0.125682   3 H  s                39      0.125937   9 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.541692D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.8D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.551293   6 C  pz               18      0.522090   2 C  pz        
+    14      0.320229   2 C  pz               17      0.312599   2 C  py        
+    32     -0.310975   6 C  py               29     -0.294762   6 C  pz        
+    20      0.280803   3 H  s                39      0.279252   9 H  s         
+    22     -0.239791   4 H  s                50     -0.231946  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.188111D-01
+              MO Center= -1.7D-01,  3.3D-02, -1.0D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.234281   1 C  s                45      1.217780  10 C  s         
+    52     -0.693217  12 H  s                24     -0.671963   5 H  s         
+    30      0.667346   6 C  s                22     -0.634306   4 H  s         
+    50     -0.623694  11 H  s                20     -0.617965   3 H  s         
+    39     -0.606796   9 H  s                37     -0.548582   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.573064D-01
+              MO Center= -1.1D-01,  2.2D-01, -1.7D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.825966  12 H  s                46      0.813386  10 C  px        
+    50      0.704350  11 H  s                24     -0.697674   5 H  s         
+    39      0.669236   9 H  s                22      0.646444   4 H  s         
+    20      0.595309   3 H  s                37     -0.587210   8 H  s         
+     8     -0.476842   1 C  py                7      0.446760   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.654596D-01
+              MO Center=  5.1D-01, -5.9D-01,  4.2D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.048011   7 H  s                37     -0.865491   8 H  s         
+    32      0.677315   6 C  py               24      0.619158   5 H  s         
+     8      0.547681   1 C  py                6      0.509600   1 C  s         
+    45     -0.487985  10 C  s                52     -0.411148  12 H  s         
+    20     -0.407179   3 H  s                22     -0.408483   4 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.831774D-01
+              MO Center= -6.4D-01,  1.1D-01, -2.8D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.696952   1 C  s                45     -1.596198  10 C  s         
+    24     -0.863099   5 H  s                20     -0.785908   3 H  s         
+    39      0.772214   9 H  s                50      0.749908  11 H  s         
+    22     -0.740122   4 H  s                52      0.737771  12 H  s         
+     7     -0.290280   1 C  px               47     -0.283845  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.920961D-01
+              MO Center=  6.0D-01, -3.6D-01,  1.1D-01, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.507643   6 C  s                35     -0.895737   7 H  s         
+    37     -0.899015   8 H  s                45     -0.801108  10 C  s         
+    39      0.666722   9 H  s                52      0.645088  12 H  s         
+    24      0.607272   5 H  s                 6     -0.556671   1 C  s         
+    20      0.498443   3 H  s                22     -0.479815   4 H  s         
+
+ Vector   23  Occ=0.000000D+00  E= 1.975201D-01
+              MO Center= -3.9D-01, -4.1D-02,  1.3D-02, r^2= 5.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.009168   6 C  s                22      0.861291   4 H  s         
+    20     -0.856578   3 H  s                 9     -0.836753   1 C  pz        
+    50      0.776845  11 H  s                48     -0.656092  10 C  pz        
+    39     -0.641808   9 H  s                35     -0.627686   7 H  s         
+    37     -0.525028   8 H  s                45     -0.474305  10 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.049441D-01
+              MO Center= -8.4D-01,  4.5D-01, -5.3D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.047925   9 H  s                50     -1.046780  11 H  s         
+    20     -0.950958   3 H  s                22      0.923007   4 H  s         
+    48      0.826891  10 C  pz                9     -0.746864   1 C  pz        
+    47      0.536973  10 C  py                8     -0.443338   1 C  py        
+    44      0.211579  10 C  pz                5     -0.194312   1 C  pz        
+
+ Vector   25  Occ=0.000000D+00  E= 2.346673D-01
+              MO Center=  2.4D-01, -1.0D-01,  9.9D-02, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.078417  12 H  s                24      1.031229   5 H  s         
+    46      0.870999  10 C  px               37      0.744447   8 H  s         
+    35     -0.701687   7 H  s                 8      0.627443   1 C  py        
+    22     -0.554052   4 H  s                50      0.503660  11 H  s         
+     7     -0.482341   1 C  px               39      0.475892   9 H  s         
+
+ Vector   26  Occ=0.000000D+00  E= 2.468187D-01
+              MO Center= -2.6D-01, -5.2D-03, -1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.798973   2 C  s                 6     -1.128812   1 C  s         
+    45     -1.038190  10 C  s                 7     -0.937637   1 C  px        
+    47      0.912014  10 C  py               30     -0.674680   6 C  s         
+    16     -0.606991   2 C  px                8     -0.559163   1 C  py        
+    48     -0.484332  10 C  pz               18     -0.323182   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.424059D-01
+              MO Center=  2.8D-01, -1.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.771133   2 C  py                7      1.270177   1 C  px        
+    16      1.247288   2 C  px               32     -1.148534   6 C  py        
+    37      1.119130   8 H  s                 6      1.093504   1 C  s         
+    45     -1.097122  10 C  s                35     -1.089599   7 H  s         
+    47      1.092063  10 C  py               18     -0.786394   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.341160D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.845735   6 C  s                16     -2.540861   2 C  px        
+    31     -2.367957   6 C  px               15     -2.322597   2 C  s         
+    18     -1.209387   2 C  pz               17      1.188536   2 C  py        
+    32      1.155539   6 C  py               33     -1.104665   6 C  pz        
+     8     -0.835616   1 C  py               46      0.800894  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.491915D-01
+              MO Center= -3.7D-01,  8.1D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.624656  10 C  px                8      0.579413   1 C  py        
+    42      0.470549  10 C  px                4     -0.447217   1 C  py        
+     9     -0.372822   1 C  pz               23      0.366498   5 H  s         
+    51      0.354647  12 H  s                27     -0.308203   6 C  px        
+     5      0.272268   1 C  pz               47     -0.270610  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.931455D-01
+              MO Center= -2.2D-01, -3.2D-01,  8.6D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.004166   1 C  px                3     -0.643015   1 C  px        
+    32     -0.611414   6 C  py               47      0.514997  10 C  py        
+    16      0.459329   2 C  px               46     -0.435071  10 C  px        
+    31     -0.412725   6 C  px               48     -0.403812  10 C  pz        
+    43     -0.344317  10 C  py               17      0.309556   2 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.019713D-01
+              MO Center=  3.3D-01, -2.0D-01,  9.3D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.635515  10 C  py               29     -0.583054   6 C  pz        
+     9      0.550013   1 C  pz               33      0.494538   6 C  pz        
+    14     -0.421330   2 C  pz               43     -0.365709  10 C  py        
+    16     -0.342102   2 C  px                7     -0.304755   1 C  px        
+    13     -0.280447   2 C  py               48      0.268281  10 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.092209D-01
+              MO Center=  8.2D-02,  2.0D-01, -7.4D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.772594  10 C  py               16     -0.763122   2 C  px        
+    15      0.698178   2 C  s                48     -0.670767  10 C  pz        
+     8     -0.608084   1 C  py                7     -0.573396   1 C  px        
+    43     -0.515948  10 C  py               18     -0.463567   2 C  pz        
+    30      0.452704   6 C  s                44      0.448429  10 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.676824D-01
+              MO Center= -3.7D-01,  8.3D-02, -1.3D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.883938  10 C  pz                9      0.872902   1 C  pz        
+     8      0.550244   1 C  py               44      0.524696  10 C  pz        
+    47     -0.520629  10 C  py                5     -0.511749   1 C  pz        
+    19      0.333770   3 H  s                38     -0.331003   9 H  s         
+     4     -0.324906   1 C  py               21     -0.315771   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.126303D-01
+              MO Center=  7.2D-01, -3.9D-01,  3.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.822472   6 C  pz               29     -0.716602   6 C  pz        
+    32      0.498072   6 C  py               28     -0.436428   6 C  py        
+    18     -0.418374   2 C  pz               14      0.394270   2 C  pz        
+    17     -0.349001   2 C  py               13      0.257927   2 C  py        
+    48     -0.258628  10 C  pz               38     -0.254525   9 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.394250D-01
+              MO Center=  1.2D-01, -1.8D-01,  1.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.001055   2 C  py               47      0.765233  10 C  py        
+    13     -0.643299   2 C  py               16      0.610954   2 C  px        
+     7      0.597901   1 C  px                8      0.481653   1 C  py        
+    48     -0.474724  10 C  pz               34      0.431491   7 H  s         
+    18     -0.417375   2 C  pz               23      0.380361   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.481056D-01
+              MO Center=  1.1D+00, -6.2D-01,  5.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.670439   8 H  s                31      0.628524   6 C  px        
+     7      0.551884   1 C  px               34     -0.537721   7 H  s         
+    12     -0.508299   2 C  px               30      0.494553   6 C  s         
+    27     -0.470074   6 C  px               46      0.361196  10 C  px        
+    16      0.295780   2 C  px               33      0.291304   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.979102D-01
+              MO Center= -7.8D-02, -1.7D-02,  3.3D-03, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.610786   2 C  px               30     -1.353513   6 C  s         
+    18      1.226614   2 C  pz               46     -1.007204  10 C  px        
+     9     -0.886537   1 C  pz                6      0.768825   1 C  s         
+    45      0.757675  10 C  s                 8      0.624332   1 C  py        
+    17     -0.570840   2 C  py               24      0.561490   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.298848D-01
+              MO Center= -1.3D-01, -1.4D-02, -8.7D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.110946  10 C  pz                9      1.005738   1 C  pz        
+     8      0.969980   1 C  py               18     -0.942695   2 C  pz        
+    17     -0.902538   2 C  py               16      0.799714   2 C  px        
+    47      0.745073  10 C  py               50     -0.642774  11 H  s         
+    46     -0.631772  10 C  px               22     -0.627996   4 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.708636D-01
+              MO Center= -5.8D-01,  1.7D-01, -3.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.983437   2 C  px               30     -0.805794   6 C  s         
+    18      0.559844   2 C  pz               46     -0.501442  10 C  px        
+    19      0.491538   3 H  s                38      0.488823   9 H  s         
+    17     -0.484682   2 C  py               49      0.483868  11 H  s         
+     8      0.481386   1 C  py               21      0.482164   4 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.918807D-01
+              MO Center=  1.4D-01, -1.2D-01,  3.2D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.316623  10 C  px               17     -1.050785   2 C  py        
+     8      0.907825   1 C  py               16     -0.776498   2 C  px        
+    52     -0.769274  12 H  s                24      0.751783   5 H  s         
+     9     -0.721457   1 C  pz                6     -0.711198   1 C  s         
+    35      0.712483   7 H  s                37     -0.704974   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043279D+00
+              MO Center= -7.1D-01,  1.7D-01, -3.7D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.743848   3 H  s                18      0.687591   2 C  pz        
+    50     -0.633445  11 H  s                19     -0.603549   3 H  s         
+    39      0.599157   9 H  s                22     -0.564116   4 H  s         
+    38     -0.547170   9 H  s                49      0.542392  11 H  s         
+    21      0.534839   4 H  s                33     -0.392719   6 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.051417D+00
+              MO Center=  8.6D-01, -5.2D-01,  4.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.460158   6 C  py               35      1.291655   7 H  s         
+    37     -1.263632   8 H  s                31      0.920648   6 C  px        
+    46     -0.787445  10 C  px               28     -0.728322   6 C  py        
+    33     -0.597494   6 C  pz                8     -0.590149   1 C  py        
+    22      0.571175   4 H  s                24     -0.491582   5 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.078798D+00
+              MO Center= -9.2D-01,  3.9D-01, -6.3D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.024039   9 H  s                20      0.986294   3 H  s         
+    50      0.925679  11 H  s                22     -0.889646   4 H  s         
+    38      0.638820   9 H  s                19     -0.592171   3 H  s         
+     9      0.588987   1 C  pz               48     -0.565750  10 C  pz        
+    49     -0.563547  11 H  s                21      0.531644   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.086691D+00
+              MO Center= -1.2D-01, -1.1D-01,  5.9D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.800255   5 H  s                51     -0.748044  12 H  s         
+    24     -0.635926   5 H  s                52      0.570917  12 H  s         
+    32     -0.526518   6 C  py               17     -0.499915   2 C  py        
+    16     -0.442846   2 C  px               31     -0.409408   6 C  px        
+    46      0.408917  10 C  px                7     -0.375448   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.109806D+00
+              MO Center=  3.3D-01, -1.9D-01,  1.4D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.946210   5 H  s                52      0.939555  12 H  s         
+    51     -0.779453  12 H  s                23     -0.739677   5 H  s         
+    31      0.680268   6 C  px               37     -0.660987   8 H  s         
+    35     -0.598586   7 H  s                27     -0.414706   6 C  px        
+    30      0.387785   6 C  s                 6     -0.349863   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.145434D+00
+              MO Center= -6.5D-01,  3.2D-01, -3.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.851882  12 H  s                 8      0.782366   1 C  py        
+    47      0.784277  10 C  py               24      0.762047   5 H  s         
+    46      0.631647  10 C  px                6     -0.554236   1 C  s         
+    45      0.553406  10 C  s                50     -0.503303  11 H  s         
+    49      0.495585  11 H  s                21     -0.487870   4 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.163507D+00
+              MO Center=  2.3D-01, -2.2D-01,  1.8D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.712741   2 C  px               30     -1.635942   6 C  s         
+    31      1.389268   6 C  px               17     -1.339800   2 C  py        
+    18      1.320214   2 C  pz               35     -0.731350   7 H  s         
+    15      0.722250   2 C  s                37     -0.715232   8 H  s         
+    45      0.703788  10 C  s                32     -0.678035   6 C  py        
+
+ Vector   48  Occ=0.000000D+00  E= 1.423822D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.299181   6 C  s                26     -1.252032   6 C  s         
+    11     -0.930419   2 C  s                15      0.881913   2 C  s         
+    16     -0.806337   2 C  px               37     -0.606697   8 H  s         
+    35     -0.591839   7 H  s                 2     -0.537367   1 C  s         
+    41     -0.540021  10 C  s                45      0.516796  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.512625D+00
+              MO Center=  6.4D-01, -4.2D-01,  3.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.053076   2 C  py               32     -2.208607   6 C  py        
+    16      2.167027   2 C  px               31     -1.422268   6 C  px        
+    45     -1.405516  10 C  s                18     -1.335210   2 C  pz        
+     6      1.305430   1 C  s                33      0.990781   6 C  pz        
+     7      0.849410   1 C  px               35     -0.766261   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.741524D+00
+              MO Center=  4.5D-01, -2.6D-01,  1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.687935   6 C  s                 6     -1.967539   1 C  s         
+    45     -1.855889  10 C  s                15     -1.758633   2 C  s         
+    16     -1.716063   2 C  px               26     -1.305594   6 C  s         
+    41      0.964635  10 C  s                 2      0.933000   1 C  s         
+    31     -0.898382   6 C  px               18     -0.714964   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.912518D+00
+              MO Center=  4.9D-02, -8.3D-02,  2.6D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.941744   2 C  s                45     -2.724150  10 C  s         
+     6     -2.608833   1 C  s                30     -2.198329   6 C  s         
+    11     -1.626817   2 C  s                41      0.969162  10 C  s         
+     2      0.935571   1 C  s                 7     -0.605321   1 C  px        
+    31      0.581273   6 C  px               52      0.497165  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.035404D+00
+              MO Center= -5.3D-01,  1.4D-01, -2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.078058   1 C  s                45     -3.972493  10 C  s         
+    17      2.192317   2 C  py               16      1.607831   2 C  px        
+     2     -1.510212   1 C  s                41      1.475919  10 C  s         
+    18     -0.951745   2 C  pz               32     -0.877567   6 C  py        
+     7      0.761928   1 C  px               47      0.717451  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16290476 y =  -0.23482115 z =   0.09478016
+
+ moments of inertia (a.u.)
+ ------------------
+         216.155462214400         -22.687989318500         -23.901139273298
+         -22.687989318500         252.412904595681          78.994418362322
+         -23.901139273298          78.994418362322         342.557835818316
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.158983     -2.112113     -2.112113      4.065243
+     1   0 1 0      0.062211      3.520765      3.520765     -6.979320
+     1   0 0 1     -0.106620     -1.212653     -1.212653      2.318686
+
+     2   2 0 0    -19.132325    -71.267000    -71.267000    123.401675
+     2   1 1 0      0.269654     -6.980821     -6.980821     14.231297
+     2   1 0 1      0.163888     -7.246989     -7.246989     14.657865
+     2   0 2 0    -19.410962    -60.996562    -60.996562    102.582163
+     2   0 1 1     -0.769891     24.763889     24.763889    -50.297669
+     2   0 0 2    -20.429140    -32.095645    -32.095645     43.762150
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.256756  -1.563944   0.366081   -0.003510  -0.001111   0.000292
+   2 C       0.321402  -0.304384   0.214956   -0.000090   0.000799   0.001196
+   3 H      -2.923966  -2.009170  -1.549531    0.000649   0.000601  -0.000655
+   4 H      -3.643317  -0.277151   1.219641   -0.000134   0.000917  -0.000594
+   5 H      -2.171536  -3.310098   1.468142    0.001069  -0.000021  -0.000159
+   6 C       2.418129  -1.311199   1.199676    0.000756  -0.000857   0.001409
+   7 H       2.411313  -3.109571   2.201317    0.000370  -0.002785   0.000670
+   8 H       4.233145  -0.365478   0.979258    0.001280   0.002026  -0.001795
+   9 H      -0.177275   1.758443  -3.243893    0.000515  -0.002006   0.000932
+  10 C       0.363146   2.149677  -1.280669   -0.001500   0.002062  -0.002955
+  11 H      -0.989367   3.516059  -0.497115   -0.000178   0.000620   0.000805
+  12 H       2.250717   2.996748  -1.259401    0.000774  -0.000244   0.000854
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   7 energy=       -156.372906
+ string: running bead                     8
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     95.8
+   Time prior to 1st pass:     95.8
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3730541560 -2.75D+02  2.17D-04  1.01D-04    95.9
+ d= 0,ls=0.0,diis     2   -156.3730683301 -1.42D-05  1.15D-04  2.13D-05    95.9
+ d= 0,ls=0.0,diis     3   -156.3730687880 -4.58D-07  6.72D-05  1.73D-05    96.0
+ d= 0,ls=0.0,diis     4   -156.3730709578 -2.17D-06  1.37D-05  1.28D-06    96.0
+ d= 0,ls=0.0,diis     5   -156.3730711229 -1.65D-07  1.34D-06  4.23D-09    96.0
+
+
+         Total DFT energy =     -156.373071122891
+      One electron energy =     -444.283162306746
+           Coulomb energy =      193.404520837069
+    Exchange-Corr. energy =      -24.582804467698
+ Nuclear repulsion energy =      119.088374814484
+
+ Numeric. integr. density =       31.999997175295
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.013044D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.1D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985526   2 C  s                11      0.109912   2 C  s         
+    15     -0.094499   2 C  s                30      0.032921   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011346D+01
+              MO Center= -8.1D-01, -2.9D-01, -4.9D-02, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.839441   1 C  s                40     -0.518326  10 C  s         
+     2      0.096982   1 C  s                 6     -0.084542   1 C  s         
+    41     -0.061063  10 C  s                45      0.056259  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011289D+01
+              MO Center= -1.9D-01,  5.9D-01, -4.4D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.838802  10 C  s                 1      0.517310   1 C  s         
+    41      0.094519  10 C  s                45     -0.075943  10 C  s         
+     2      0.057117   1 C  s                 6     -0.042931   1 C  s         
+    10      0.026764   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010251D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.4D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985070   6 C  s                26      0.106395   6 C  s         
+    30     -0.080764   6 C  s                15      0.025235   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.020116D-01
+              MO Center=  1.2D-01, -1.3D-01,  6.0D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.331704   2 C  s                 6      0.240176   1 C  s         
+    45      0.240323  10 C  s                30      0.199585   6 C  s         
+    11      0.171331   2 C  s                10     -0.161676   2 C  s         
+    26      0.113328   6 C  s                25     -0.102708   6 C  s         
+    40     -0.099985  10 C  s                 1     -0.099425   1 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.897535D-01
+              MO Center= -4.8D-01,  7.1D-02, -1.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.476409   1 C  s                45     -0.447512  10 C  s         
+     1     -0.156041   1 C  s                 2      0.147482   1 C  s         
+    40      0.146469  10 C  s                41     -0.138202  10 C  s         
+    13     -0.105502   2 C  py               23      0.095499   5 H  s         
+    51     -0.091069  12 H  s                19      0.087903   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.782048D-01
+              MO Center=  4.2D-01, -2.1D-01,  1.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.416759   6 C  s                45     -0.314804  10 C  s         
+     6     -0.268608   1 C  s                26      0.172667   6 C  s         
+    25     -0.163738   6 C  s                12      0.158109   2 C  px        
+    40      0.102759  10 C  s                41     -0.098666  10 C  s         
+    34      0.094827   7 H  s                36      0.093944   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.193682D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.466003   2 C  s                30     -0.283811   6 C  s         
+     6     -0.186588   1 C  s                45     -0.185333  10 C  s         
+    27     -0.177482   6 C  px                3      0.139622   1 C  px        
+    11      0.139007   2 C  s                43     -0.139208  10 C  py        
+    10     -0.134883   2 C  s                34     -0.127236   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.510675D-01
+              MO Center=  4.5D-01, -3.0D-01,  2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.218150   6 C  py                3     -0.172673   1 C  px        
+    13      0.156209   2 C  py               34     -0.148595   7 H  s         
+    32      0.141195   6 C  py               36      0.140408   8 H  s         
+    27      0.137150   6 C  px               42      0.122298  10 C  px        
+    12      0.120611   2 C  px               35     -0.120188   7 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.428884D-01
+              MO Center=  1.5D-01, -1.9D-01,  1.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.198397   1 C  py               42     -0.187638  10 C  px        
+    12     -0.184567   2 C  px               27      0.184678   6 C  px        
+    23     -0.155067   5 H  s                51     -0.148617  12 H  s         
+     8      0.142146   1 C  py               46     -0.138148  10 C  px        
+    30      0.127009   6 C  s                16     -0.123223   2 C  px        
+
+ Vector   11  Occ=2.000000D+00  E=-4.302144D-01
+              MO Center= -5.6D-01,  2.0D-01, -3.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.213338  10 C  pz                5      0.208266   1 C  pz        
+    48      0.157287  10 C  pz                9      0.153017   1 C  pz        
+    38     -0.141929   9 H  s                19     -0.137110   3 H  s         
+    49      0.136295  11 H  s                21      0.134691   4 H  s         
+    14      0.132914   2 C  pz               39     -0.130429   9 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.848508D-01
+              MO Center= -7.5D-01,  2.4D-01, -3.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.241323   1 C  pz               44     -0.232780  10 C  pz        
+     9      0.192839   1 C  pz               48     -0.185819  10 C  pz        
+    19     -0.165367   3 H  s                38      0.165182   9 H  s         
+    21      0.160313   4 H  s                49     -0.155131  11 H  s         
+    20     -0.150147   3 H  s                39      0.149336   9 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.695821D-01
+              MO Center=  2.0D-02, -1.5D-01,  6.7D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.236439  10 C  px                4      0.197171   1 C  py        
+    46      0.185348  10 C  px               23     -0.177189   5 H  s         
+    51      0.169039  12 H  s                24     -0.167160   5 H  s         
+    52      0.159341  12 H  s                 8      0.155947   1 C  py        
+    28     -0.149996   6 C  py                5     -0.134429   1 C  pz        
+
+ Vector   14  Occ=2.000000D+00  E=-3.648060D-01
+              MO Center= -3.1D-02,  3.5D-02, -5.8D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.230786   2 C  px               27     -0.202577   6 C  px        
+     3     -0.199716   1 C  px               42     -0.189864  10 C  px        
+    46     -0.161788  10 C  px                7     -0.154445   1 C  px        
+    16      0.144890   2 C  px               50      0.118622  11 H  s         
+    51     -0.113563  12 H  s                14      0.111395   2 C  pz        
+
+ Vector   15  Occ=2.000000D+00  E=-3.331837D-01
+              MO Center=  2.8D-01, -2.1D-01,  1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.229232   2 C  py               43     -0.220207  10 C  py        
+     3     -0.204502   1 C  px               47     -0.172599  10 C  py        
+    17      0.158968   2 C  py                7     -0.157591   1 C  px        
+    12      0.157914   2 C  px                4     -0.151806   1 C  py        
+    35      0.151916   7 H  s                37     -0.152326   8 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.415984D-01
+              MO Center=  6.0D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.325711   6 C  pz               29      0.300354   6 C  pz        
+    18      0.267265   2 C  pz               14      0.262855   2 C  pz        
+    32      0.185886   6 C  py               28      0.172014   6 C  py        
+    13      0.156040   2 C  py               17      0.155253   2 C  py        
+    20      0.125330   3 H  s                39      0.125519   9 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.552893D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.548411   6 C  pz               18      0.522674   2 C  pz        
+    14      0.319484   2 C  pz               32     -0.315073   6 C  py        
+    17      0.312478   2 C  py               29     -0.293691   6 C  pz        
+    20      0.273365   3 H  s                39      0.272485   9 H  s         
+    22     -0.246834   4 H  s                50     -0.241017  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.190577D-01
+              MO Center= -1.7D-01,  2.5D-02, -1.0D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.233716   1 C  s                45      1.222605  10 C  s         
+    52     -0.693930  12 H  s                24     -0.677836   5 H  s         
+    30      0.667397   6 C  s                22     -0.629389   4 H  s         
+    50     -0.622132  11 H  s                20     -0.619031   3 H  s         
+    39     -0.610839   9 H  s                37     -0.543156   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.574441D-01
+              MO Center= -1.5D-01,  1.8D-01, -1.7D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.814203  12 H  s                46      0.807781  10 C  px        
+    24     -0.718924   5 H  s                50      0.692853  11 H  s         
+    39      0.672379   9 H  s                22      0.648033   4 H  s         
+    20      0.613368   3 H  s                37     -0.555949   8 H  s         
+     8     -0.493205   1 C  py                7      0.445431   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.654916D-01
+              MO Center=  5.4D-01, -5.4D-01,  3.9D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.024957   7 H  s                37     -0.892350   8 H  s         
+    32      0.668944   6 C  py               24      0.596594   5 H  s         
+     8      0.536061   1 C  py                6      0.512573   1 C  s         
+    45     -0.498018  10 C  s                52     -0.438764  12 H  s         
+    20     -0.399398   3 H  s                22     -0.396030   4 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.831202D-01
+              MO Center= -6.2D-01,  1.3D-01, -2.8D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.684011   1 C  s                45     -1.610336  10 C  s         
+    24     -0.845889   5 H  s                20     -0.775613   3 H  s         
+    39      0.771838   9 H  s                52      0.757993  12 H  s         
+    22     -0.752861   4 H  s                50      0.750123  11 H  s         
+     7     -0.297991   1 C  px               47     -0.290709  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.930847D-01
+              MO Center=  7.7D-01, -4.6D-01,  2.3D-01, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.623655   6 C  s                35     -0.965005   7 H  s         
+    37     -0.956249   8 H  s                45     -0.810044  10 C  s         
+    52      0.674637  12 H  s                24      0.651023   5 H  s         
+     6     -0.638910   1 C  s                39      0.564524   9 H  s         
+    20      0.431143   3 H  s                 8      0.401583   1 C  py        
+
+ Vector   23  Occ=0.000000D+00  E= 1.971536D-01
+              MO Center= -5.3D-01,  8.7D-02, -9.9D-02, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22     -0.895913   4 H  s                20      0.873980   3 H  s         
+     9      0.844195   1 C  pz               50     -0.840664  11 H  s         
+    30     -0.833929   6 C  s                39      0.736935   9 H  s         
+    48      0.720163  10 C  pz               35      0.517107   7 H  s         
+    37      0.439774   8 H  s                47      0.430053  10 C  py        
+
+ Vector   24  Occ=0.000000D+00  E= 2.046315D-01
+              MO Center= -8.7D-01,  4.2D-01, -5.1D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.029761   9 H  s                50      1.029674  11 H  s         
+    20      0.967420   3 H  s                22     -0.947468   4 H  s         
+    48     -0.817419  10 C  pz                9      0.765694   1 C  pz        
+    47     -0.517561  10 C  py                8      0.455528   1 C  py        
+    44     -0.209837  10 C  pz                5      0.198918   1 C  pz        
+
+ Vector   25  Occ=0.000000D+00  E= 2.348907D-01
+              MO Center=  2.4D-01, -1.3D-01,  1.0D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.073309  12 H  s                24      1.038609   5 H  s         
+    46      0.874214  10 C  px               37      0.746219   8 H  s         
+    35     -0.712447   7 H  s                 8      0.611798   1 C  py        
+    22     -0.534603   4 H  s                 7     -0.504852   1 C  px        
+    50      0.497956  11 H  s                39      0.482900   9 H  s         
+
+ Vector   26  Occ=0.000000D+00  E= 2.470594D-01
+              MO Center= -2.5D-01,  4.7D-03, -1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.808034   2 C  s                 6     -1.116176   1 C  s         
+    45     -1.051498  10 C  s                 7     -0.922389   1 C  px        
+    47      0.919440  10 C  py               30     -0.678023   6 C  s         
+    16     -0.601997   2 C  px                8     -0.576180   1 C  py        
+    48     -0.495192  10 C  pz               18     -0.313264   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.428533D-01
+              MO Center=  2.7D-01, -2.0D-01,  1.3D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.780487   2 C  py                7      1.278325   1 C  px        
+    16      1.251256   2 C  px               32     -1.145775   6 C  py        
+    37      1.114721   8 H  s                 6      1.101314   1 C  s         
+    45     -1.102621  10 C  s                35     -1.093727   7 H  s         
+    47      1.094661  10 C  py               18     -0.789477   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.348343D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.844475   6 C  s                16     -2.533628   2 C  px        
+    31     -2.366584   6 C  px               15     -2.326425   2 C  s         
+    18     -1.227866   2 C  pz               17      1.189534   2 C  py        
+    32      1.144346   6 C  py               33     -1.133047   6 C  pz        
+     8     -0.833550   1 C  py               46      0.803246  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.489206D-01
+              MO Center= -3.7D-01,  8.6D-02, -1.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.629635  10 C  px                8      0.582316   1 C  py        
+    42      0.472096  10 C  px                4     -0.450193   1 C  py        
+     9     -0.369177   1 C  pz               23      0.365107   5 H  s         
+    51      0.356522  12 H  s                27     -0.301701   6 C  px        
+     5      0.271567   1 C  pz               47     -0.267396  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.931946D-01
+              MO Center= -1.5D-01, -2.5D-01,  5.7D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.966865   1 C  px                3     -0.615801   1 C  px        
+    32     -0.609561   6 C  py               47      0.568032  10 C  py        
+    46     -0.420425  10 C  px               48     -0.421802  10 C  pz        
+    31     -0.417390   6 C  px               16      0.403180   2 C  px        
+    43     -0.377749  10 C  py               17      0.338152   2 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.022592D-01
+              MO Center=  3.4D-01, -2.5D-01,  1.4D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.574628   6 C  pz                9      0.539721   1 C  pz        
+    47      0.516859  10 C  py               33      0.492186   6 C  pz        
+    14     -0.446169   2 C  pz               48      0.359791  10 C  pz        
+    43     -0.291378  10 C  py               13     -0.288149   2 C  py        
+     5     -0.269168   1 C  pz                7     -0.269561   1 C  px        
+
+ Vector   32  Occ=0.000000D+00  E= 7.090233D-01
+              MO Center=  1.4D-02,  1.6D-01, -8.8D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.821527   2 C  px               47     -0.819007  10 C  py        
+    15     -0.719832   2 C  s                 7      0.649312   1 C  px        
+    48      0.617285  10 C  pz                8      0.603435   1 C  py        
+    43      0.539035  10 C  py                3     -0.487225   1 C  px        
+    30     -0.482728   6 C  s                18      0.470415   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.678139D-01
+              MO Center= -3.7D-01,  8.1D-02, -1.4D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.883613  10 C  pz                9      0.877511   1 C  pz        
+     8      0.542597   1 C  py               44      0.521233  10 C  pz        
+    47     -0.522890  10 C  py                5     -0.513336   1 C  pz        
+    19      0.329714   3 H  s                38     -0.327188   9 H  s         
+     4     -0.318755   1 C  py               21     -0.318595   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.128869D-01
+              MO Center=  7.2D-01, -4.0D-01,  3.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.827365   6 C  pz               29     -0.719663   6 C  pz        
+    32      0.497833   6 C  py               18     -0.448823   2 C  pz        
+    28     -0.434654   6 C  py               14      0.404655   2 C  pz        
+    17     -0.331883   2 C  py               13      0.255940   2 C  py        
+    38     -0.251849   9 H  s                49      0.243404  11 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.402877D-01
+              MO Center=  6.7D-02, -1.4D-01,  6.2D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.012864   2 C  py               47      0.779819  10 C  py        
+    13     -0.638978   2 C  py               16      0.640665   2 C  px        
+     7      0.632574   1 C  px                8      0.494350   1 C  py        
+    48     -0.469196  10 C  pz               18     -0.432864   2 C  pz        
+    34      0.390468   7 H  s                23      0.387368   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.479674D-01
+              MO Center=  1.2D+00, -6.5D-01,  6.0D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.674088   8 H  s                31      0.641804   6 C  px        
+    34     -0.566082   7 H  s                 7      0.514563   1 C  px        
+    30      0.503805   6 C  s                12     -0.487344   2 C  px        
+    27     -0.473766   6 C  px               46      0.349065  10 C  px        
+    33      0.300978   6 C  pz               16      0.258961   2 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.991015D-01
+              MO Center= -8.8D-02, -1.8D-02, -1.7D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.690595   2 C  px               30     -1.406796   6 C  s         
+    18      1.129259   2 C  pz               46     -1.073073  10 C  px        
+     9     -0.810340   1 C  pz                6      0.786063   1 C  s         
+    45      0.773688  10 C  s                 8      0.702420   1 C  py        
+    17     -0.667037   2 C  py               24      0.580060   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.293671D-01
+              MO Center= -1.3D-01, -1.8D-02, -8.0D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.162028  10 C  pz                9      1.090455   1 C  pz        
+    18     -1.051599   2 C  pz                8      0.899754   1 C  py        
+    17     -0.855560   2 C  py               47      0.750217  10 C  py        
+    16      0.636087   2 C  px               50     -0.614925  11 H  s         
+    22     -0.603289   4 H  s                46     -0.521903  10 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 9.710036D-01
+              MO Center= -5.8D-01,  1.8D-01, -3.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.983892   2 C  px               30     -0.798337   6 C  s         
+    18      0.537437   2 C  pz               46     -0.510222  10 C  px        
+    19      0.490215   3 H  s                38      0.490045   9 H  s         
+    49      0.486410  11 H  s                21      0.483845   4 H  s         
+    17     -0.477415   2 C  py                8      0.472443   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.922286D-01
+              MO Center=  1.3D-01, -1.2D-01,  4.1D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.317139  10 C  px               17     -1.054689   2 C  py        
+     8      0.919071   1 C  py               52     -0.766156  12 H  s         
+    16     -0.761338   2 C  px               24      0.756822   5 H  s         
+     9     -0.715309   1 C  pz                6     -0.707980   1 C  s         
+    35      0.708622   7 H  s                37     -0.703904   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043646D+00
+              MO Center= -7.3D-01,  2.0D-01, -3.7D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.720009   3 H  s                18      0.682639   2 C  pz        
+    50     -0.638457  11 H  s                39      0.610955   9 H  s         
+    19     -0.595628   3 H  s                22     -0.597492   4 H  s         
+    38     -0.552373   9 H  s                21      0.548813   4 H  s         
+    49      0.550997  11 H  s                14     -0.381474   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.051701D+00
+              MO Center=  9.0D-01, -5.3D-01,  4.9D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.463146   6 C  py               35      1.302256   7 H  s         
+    37     -1.284098   8 H  s                31      0.951820   6 C  px        
+    46     -0.783692  10 C  px               28     -0.729534   6 C  py        
+    33     -0.613601   6 C  pz                8     -0.579074   1 C  py        
+    22      0.515140   4 H  s                24     -0.495892   5 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.078354D+00
+              MO Center= -9.6D-01,  4.0D-01, -5.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.004501   9 H  s                20      0.979068   3 H  s         
+    50      0.940377  11 H  s                22     -0.914008   4 H  s         
+    38      0.622267   9 H  s                 9      0.591719   1 C  pz        
+    19     -0.589384   3 H  s                48     -0.573862  10 C  pz        
+    49     -0.573770  11 H  s                21      0.550259   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.086267D+00
+              MO Center= -1.0D-01, -8.3D-02,  2.3D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.788694   5 H  s                51     -0.757499  12 H  s         
+    24     -0.619850   5 H  s                52      0.580799  12 H  s         
+    32     -0.528506   6 C  py               17     -0.508380   2 C  py        
+    16     -0.423438   2 C  px               46      0.410455  10 C  px        
+    31     -0.398629   6 C  px                7     -0.367853   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.109764D+00
+              MO Center=  3.2D-01, -2.1D-01,  1.5D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.949649   5 H  s                52      0.940593  12 H  s         
+    51     -0.773375  12 H  s                23     -0.751052   5 H  s         
+    31      0.671316   6 C  px               37     -0.650760   8 H  s         
+    35     -0.602775   7 H  s                27     -0.411600   6 C  px        
+    30      0.390063   6 C  s                 6     -0.336658   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.144770D+00
+              MO Center= -6.5D-01,  3.0D-01, -3.7D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.845929  12 H  s                 8      0.788358   1 C  py        
+    24      0.777885   5 H  s                47      0.766473  10 C  py        
+    46      0.629612  10 C  px                6     -0.550829   1 C  s         
+    45      0.550624  10 C  s                49      0.490740  11 H  s         
+    50     -0.489918  11 H  s                21     -0.485129   4 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.164206D+00
+              MO Center=  2.4D-01, -2.3D-01,  1.7D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.717021   2 C  px               30     -1.638473   6 C  s         
+    31      1.390688   6 C  px               18      1.339313   2 C  pz        
+    17     -1.327258   2 C  py               35     -0.733645   7 H  s         
+    15      0.721872   2 C  s                37     -0.721671   8 H  s         
+    45      0.694866  10 C  s                32     -0.673666   6 C  py        
+
+ Vector   48  Occ=0.000000D+00  E= 1.423498D+00
+              MO Center=  4.8D-01, -3.1D-01,  2.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.294262   6 C  s                26     -1.251171   6 C  s         
+    11     -0.930509   2 C  s                15      0.886762   2 C  s         
+    16     -0.798484   2 C  px               37     -0.606465   8 H  s         
+    35     -0.595589   7 H  s                 2     -0.538510   1 C  s         
+    41     -0.540146  10 C  s                45      0.515584  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.513884D+00
+              MO Center=  6.5D-01, -4.2D-01,  3.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.066381   2 C  py               32     -2.196143   6 C  py        
+    16      2.166130   2 C  px               31     -1.447597   6 C  px        
+    45     -1.393777  10 C  s                18     -1.345971   2 C  pz        
+     6      1.324072   1 C  s                33      0.982828   6 C  pz        
+     7      0.855631   1 C  px               35     -0.756566   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.741789D+00
+              MO Center=  4.4D-01, -2.6D-01,  2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.703245   6 C  s                 6     -1.944082   1 C  s         
+    45     -1.865466  10 C  s                15     -1.775866   2 C  s         
+    16     -1.692619   2 C  px               26     -1.308659   6 C  s         
+    41      0.957398  10 C  s                 2      0.933983   1 C  s         
+    31     -0.919730   6 C  px               18     -0.747891   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.912790D+00
+              MO Center=  4.3D-02, -8.9D-02,  2.3D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.936921   2 C  s                45     -2.712207  10 C  s         
+     6     -2.636252   1 C  s                30     -2.187840   6 C  s         
+    11     -1.624222   2 C  s                41      0.966300  10 C  s         
+     2      0.945242   1 C  s                 7     -0.608322   1 C  px        
+    31      0.580155   6 C  px               52      0.498397  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034677D+00
+              MO Center= -5.2D-01,  1.5D-01, -2.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.071187   1 C  s                45     -3.998833  10 C  s         
+    17      2.212731   2 C  py               16      1.602540   2 C  px        
+     2     -1.503681   1 C  s                41      1.480620  10 C  s         
+    18     -0.965749   2 C  pz               32     -0.876280   6 C  py        
+     7      0.760702   1 C  px               47      0.722109  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16349087 y =  -0.23568578 z =   0.09136639
+
+ moments of inertia (a.u.)
+ ------------------
+         216.693797753141         -22.997823034996         -24.145842389310
+         -22.997823034996         252.150664811554          79.217139412237
+         -24.145842389310          79.217139412237         342.054140949340
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.160193     -2.116832     -2.116832      4.073471
+     1   0 1 0      0.067208      3.531593      3.531593     -6.995977
+     1   0 0 1     -0.098080     -1.173743     -1.173743      2.249406
+
+     2   2 0 0    -19.131759    -71.069173    -71.069173    123.006587
+     2   1 1 0      0.284940     -7.076408     -7.076408     14.437757
+     2   1 0 1      0.181335     -7.323036     -7.323036     14.827406
+     2   0 2 0    -19.420891    -61.051388    -61.051388    102.681884
+     2   0 1 1     -0.780520     24.833019     24.833019    -50.446557
+     2   0 0 2    -20.405486    -32.219669    -32.219669     44.033852
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.251684  -1.568506   0.362472   -0.002812  -0.000928   0.000223
+   2 C       0.323980  -0.308800   0.199038   -0.000202   0.000582   0.000725
+   3 H      -2.944045  -2.000868  -1.546456    0.000514   0.000485  -0.000427
+   4 H      -3.627394  -0.289189   1.244077    0.000011   0.000685  -0.000437
+   5 H      -2.159079  -3.322070   1.452233    0.000827   0.000018  -0.000137
+   6 C       2.413965  -1.308188   1.203789    0.000624  -0.000671   0.001050
+   7 H       2.393490  -3.097000   2.219761    0.000234  -0.002208   0.000657
+   8 H       4.232302  -0.366749   1.005183    0.001128   0.001601  -0.001287
+   9 H      -0.215087   1.787252  -3.244165    0.000351  -0.001510   0.000537
+  10 C       0.363786   2.150321  -1.285675   -0.001115   0.001881  -0.002293
+  11 H      -0.964178   3.520773  -0.468470   -0.000109   0.000359   0.000713
+  12 H       2.257175   2.982911  -1.290505    0.000548  -0.000295   0.000677
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   8 energy=       -156.373071
+ string: running bead                     9
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     96.4
+   Time prior to 1st pass:     96.4
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3731870445 -2.76D+02  1.36D-04  4.22D-05    96.4
+ d= 0,ls=0.0,diis     2   -156.3731933709 -6.33D-06  7.78D-05  9.14D-06    96.5
+ d= 0,ls=0.0,diis     3   -156.3731934408 -7.00D-08  4.60D-05  8.39D-06    96.5
+ d= 0,ls=0.0,diis     4   -156.3731945143 -1.07D-06  8.33D-06  4.83D-07    96.6
+ d= 0,ls=0.0,diis     5   -156.3731945766 -6.23D-08  9.50D-07  2.15D-09    96.6
+
+
+         Total DFT energy =     -156.373194576597
+      One electron energy =     -444.368811185486
+           Coulomb energy =      193.448299376188
+    Exchange-Corr. energy =      -24.585117082471
+ Nuclear repulsion energy =      119.132434315171
+
+ Numeric. integr. density =       31.999995495617
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.013033D+01
+              MO Center=  1.7D-01, -1.7D-01,  9.7D-02, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985524   2 C  s                11      0.109920   2 C  s         
+    15     -0.094610   2 C  s                30      0.033004   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011330D+01
+              MO Center= -6.1D-01, -6.5D-03, -1.8D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.751992   1 C  s                40     -0.638691  10 C  s         
+     2      0.087253   1 C  s                 6     -0.077061   1 C  s         
+    41     -0.074573  10 C  s                45      0.067026  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011279D+01
+              MO Center= -3.8D-01,  3.1D-01, -3.2D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.751218  10 C  s                 1      0.637786   1 C  s         
+    41      0.084260  10 C  s                 2      0.071072   1 C  s         
+    45     -0.066721  10 C  s                 6     -0.055151   1 C  s         
+    10      0.027654   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010218D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.4D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985079   6 C  s                26      0.106407   6 C  s         
+    30     -0.080810   6 C  s                15      0.025191   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.022534D-01
+              MO Center=  1.2D-01, -1.4D-01,  6.0D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.332318   2 C  s                 6      0.240051   1 C  s         
+    45      0.239844  10 C  s                30      0.199408   6 C  s         
+    11      0.171521   2 C  s                10     -0.161824   2 C  s         
+    26      0.113567   6 C  s                25     -0.102899   6 C  s         
+     1     -0.099538   1 C  s                40     -0.099733  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.899832D-01
+              MO Center= -4.7D-01,  9.8D-02, -2.1D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.469719   1 C  s                45     -0.454266  10 C  s         
+     1     -0.153908   1 C  s                40      0.148799  10 C  s         
+     2      0.145481   1 C  s                41     -0.140530  10 C  s         
+    13     -0.107619   2 C  py               23      0.094484   5 H  s         
+    51     -0.092176  12 H  s                19      0.086438   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.782590D-01
+              MO Center=  4.1D-01, -2.4D-01,  1.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.416878   6 C  s                45     -0.304771  10 C  s         
+     6     -0.279802   1 C  s                26      0.172725   6 C  s         
+    25     -0.163810   6 C  s                12      0.159536   2 C  px        
+    40      0.099571  10 C  s                41     -0.095701  10 C  s         
+    34      0.094854   7 H  s                36      0.094396   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.199395D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.465130   2 C  s                30     -0.283670   6 C  s         
+     6     -0.186280   1 C  s                45     -0.185396  10 C  s         
+    27     -0.176810   6 C  px                3      0.139342   1 C  px        
+    43     -0.139712  10 C  py               11      0.138973   2 C  s         
+    10     -0.134762   2 C  s                34     -0.126900   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.513300D-01
+              MO Center=  4.5D-01, -3.0D-01,  2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.215193   6 C  py                3     -0.172993   1 C  px        
+    13      0.159110   2 C  py               34     -0.146204   7 H  s         
+    27      0.142528   6 C  px               36      0.142086   8 H  s         
+    32      0.139241   6 C  py               35     -0.118339   7 H  s         
+    42      0.118227  10 C  px               12      0.116909   2 C  px        
+
+ Vector   10  Occ=2.000000D+00  E=-4.430558D-01
+              MO Center=  1.6D-01, -1.8D-01,  9.7D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.197002   1 C  py               42     -0.191184  10 C  px        
+    12     -0.188955   2 C  px               27      0.182202   6 C  px        
+    23     -0.153092   5 H  s                51     -0.149658  12 H  s         
+     8      0.141072   1 C  py               46     -0.140622  10 C  px        
+    16     -0.125655   2 C  px               30      0.125948   6 C  s         
+
+ Vector   11  Occ=2.000000D+00  E=-4.299448D-01
+              MO Center= -5.7D-01,  2.0D-01, -3.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.212960  10 C  pz                5      0.210709   1 C  pz        
+    48      0.157088  10 C  pz                9      0.155065   1 C  pz        
+    38     -0.139602   9 H  s                19     -0.137076   3 H  s         
+    21      0.136141   4 H  s                49      0.136659  11 H  s         
+    14      0.133874   2 C  pz               43      0.128661  10 C  py        
+
+ Vector   12  Occ=2.000000D+00  E=-3.846424D-01
+              MO Center= -7.4D-01,  2.5D-01, -3.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.238840   1 C  pz               44     -0.234929  10 C  pz        
+     9      0.190996   1 C  pz               48     -0.187759  10 C  pz        
+    19     -0.163045   3 H  s                38      0.163762   9 H  s         
+    21      0.161316   4 H  s                49     -0.158173  11 H  s         
+    20     -0.148008   3 H  s                39      0.148476   9 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.694006D-01
+              MO Center=  3.7D-02, -1.3D-01,  4.7D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.240520  10 C  px                4      0.196052   1 C  py        
+    46      0.188932  10 C  px               23     -0.175733   5 H  s         
+    51      0.171946  12 H  s                24     -0.165962   5 H  s         
+    52      0.162306  12 H  s                 8      0.154838   1 C  py        
+    28     -0.152579   6 C  py                5     -0.133943   1 C  pz        
+
+ Vector   14  Occ=2.000000D+00  E=-3.647416D-01
+              MO Center= -5.8D-02, -4.6D-03, -5.0D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.229041   2 C  px               27     -0.203489   6 C  px        
+     3     -0.202014   1 C  px               42     -0.183715  10 C  px        
+     7     -0.156374   1 C  px               46     -0.156954  10 C  px        
+    16      0.143903   2 C  px               50      0.114216  11 H  s         
+    14      0.112917   2 C  pz               31     -0.112010   6 C  px        
+
+ Vector   15  Occ=2.000000D+00  E=-3.337518D-01
+              MO Center=  2.8D-01, -2.2D-01,  1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.228200   2 C  py               43     -0.220961  10 C  py        
+     3     -0.205166   1 C  px               47     -0.173049  10 C  py        
+     7     -0.157661   1 C  px               12      0.158299   2 C  px        
+    17      0.158038   2 C  py               35      0.152685   7 H  s         
+    37     -0.152906   8 H  s                 4     -0.150254   1 C  py        
+
+ Vector   16  Occ=2.000000D+00  E=-2.416455D-01
+              MO Center=  5.9D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.323120   6 C  pz               29      0.298151   6 C  pz        
+    18      0.265548   2 C  pz               14      0.262481   2 C  pz        
+    32      0.188410   6 C  py               28      0.174150   6 C  py        
+    13      0.156232   2 C  py               17      0.156422   2 C  py        
+    20      0.125094   3 H  s                39      0.125293   9 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.560296D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.545490   6 C  pz               18      0.523006   2 C  pz        
+    14      0.318567   2 C  pz               32     -0.318943   6 C  py        
+    17      0.312188   2 C  py               29     -0.292505   6 C  pz        
+    20      0.265803   3 H  s                39      0.266387   9 H  s         
+    22     -0.253895   4 H  s                50     -0.249986  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.194743D-01
+              MO Center= -1.8D-01,  1.6D-02, -9.6D-02, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.234615   1 C  s                45      1.229256  10 C  s         
+    52     -0.694886  12 H  s                24     -0.685936   5 H  s         
+    30      0.665796   6 C  s                22     -0.624703   4 H  s         
+    20     -0.620311   3 H  s                50     -0.621546  11 H  s         
+    39     -0.615515   9 H  s                37     -0.535649   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.577318D-01
+              MO Center= -2.0D-01,  1.2D-01, -1.5D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.797737  10 C  px               52      0.799146  12 H  s         
+    24      0.747887   5 H  s                50     -0.677300  11 H  s         
+    39     -0.671823   9 H  s                22     -0.653955   4 H  s         
+    20     -0.633326   3 H  s                 8      0.515278   1 C  py        
+    37      0.511523   8 H  s                 7     -0.444410   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.656253D-01
+              MO Center=  5.8D-01, -4.7D-01,  3.6D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.994540   7 H  s                37     -0.923087   8 H  s         
+    32      0.656189   6 C  py               24      0.560850   5 H  s         
+     6      0.523577   1 C  s                 8      0.517265   1 C  py        
+    45     -0.516785  10 C  s                52     -0.472907  12 H  s         
+    31      0.417503   6 C  px               46      0.400791  10 C  px        
+
+ Vector   21  Occ=0.000000D+00  E= 1.830421D-01
+              MO Center= -6.0D-01,  1.6D-01, -2.9D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.664480   1 C  s                45     -1.624185  10 C  s         
+    24     -0.829225   5 H  s                52      0.783973  12 H  s         
+    20     -0.764993   3 H  s                39      0.767919   9 H  s         
+    22     -0.759928   4 H  s                50      0.750085  11 H  s         
+     7     -0.306676   1 C  px               47     -0.301317  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.939341D-01
+              MO Center=  1.0D+00, -5.8D-01,  4.2D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.773407   6 C  s                35     -1.052269   7 H  s         
+    37     -1.039574   8 H  s                45     -0.832663  10 C  s         
+     6     -0.740851   1 C  s                52      0.713573  12 H  s         
+    24      0.701910   5 H  s                39      0.373385   9 H  s         
+    16     -0.331005   2 C  px               18     -0.307166   2 C  pz        
+
+ Vector   23  Occ=0.000000D+00  E= 1.971550D-01
+              MO Center= -7.5D-01,  2.4D-01, -2.8D-01, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22     -0.940439   4 H  s                20      0.917096   3 H  s         
+    50     -0.910605  11 H  s                 9      0.855178   1 C  pz        
+    39      0.855390   9 H  s                48      0.791854  10 C  pz        
+    30     -0.479762   6 C  s                47      0.473244  10 C  py        
+     8      0.446430   1 C  py               18     -0.413613   2 C  pz        
+
+ Vector   24  Occ=0.000000D+00  E= 2.041907D-01
+              MO Center= -9.0D-01,  3.9D-01, -4.9D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.009483   9 H  s                50      1.012997  11 H  s         
+    20      0.981997   3 H  s                22     -0.969238   4 H  s         
+    48     -0.806042  10 C  pz                9      0.783003   1 C  pz        
+    47     -0.499238  10 C  py                8      0.466318   1 C  py        
+    44     -0.207736  10 C  pz                5      0.203349   1 C  pz        
+
+ Vector   25  Occ=0.000000D+00  E= 2.351444D-01
+              MO Center=  2.4D-01, -1.6D-01,  1.1D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.064968  12 H  s                24      1.045621   5 H  s         
+    46      0.875507  10 C  px               37      0.747572   8 H  s         
+    35     -0.727559   7 H  s                 8      0.594950   1 C  py        
+     7     -0.529383   1 C  px               22     -0.515584   4 H  s         
+    39      0.489994   9 H  s                50      0.492338  11 H  s         
+
+ Vector   26  Occ=0.000000D+00  E= 2.475989D-01
+              MO Center= -2.4D-01,  1.5D-02, -1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.821060   2 C  s                 6     -1.100525   1 C  s         
+    45     -1.063914  10 C  s                47      0.928148  10 C  py        
+     7     -0.905643   1 C  px               30     -0.686651   6 C  s         
+     8     -0.594494   1 C  py               16     -0.594348   2 C  px        
+    48     -0.508255  10 C  pz               18     -0.303497   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.436437D-01
+              MO Center=  2.6D-01, -2.0D-01,  1.3D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.793899   2 C  py                7      1.289514   1 C  px        
+    16      1.257325   2 C  px               32     -1.142614   6 C  py        
+     6      1.111542   1 C  s                37      1.109897   8 H  s         
+    45     -1.110079  10 C  s                35     -1.098613   7 H  s         
+    47      1.099814  10 C  py               18     -0.794298   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.356299D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.845101   6 C  s                16     -2.527605   2 C  px        
+    31     -2.366479   6 C  px               15     -2.331782   2 C  s         
+    18     -1.248776   2 C  pz               17      1.193134   2 C  py        
+    33     -1.163336   6 C  pz               32      1.135126   6 C  py        
+     8     -0.832059   1 C  py               46      0.806261  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.485970D-01
+              MO Center= -3.8D-01,  9.1D-02, -1.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.633557  10 C  px                8      0.583935   1 C  py        
+    42      0.473167  10 C  px                4     -0.453459   1 C  py        
+     9     -0.364366   1 C  pz               23      0.363343   5 H  s         
+    51      0.358840  12 H  s                27     -0.294191   6 C  px        
+     5      0.270434   1 C  pz               47     -0.263432  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.930234D-01
+              MO Center= -7.8D-02, -1.6D-01,  2.8D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.923312   1 C  px               47      0.619995  10 C  py        
+    32     -0.608004   6 C  py                3     -0.583918   1 C  px        
+    48     -0.444062  10 C  pz               31     -0.422154   6 C  px        
+    43     -0.410706  10 C  py               46     -0.400984  10 C  px        
+    17      0.367418   2 C  py               16      0.339398   2 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.022167D-01
+              MO Center=  3.5D-01, -2.6D-01,  1.7D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.553746   6 C  pz                9      0.520526   1 C  pz        
+    33      0.485979   6 C  pz               14     -0.466381   2 C  pz        
+    48      0.448137  10 C  pz               47      0.387259  10 C  py        
+    13     -0.289478   2 C  py               28     -0.289260   6 C  py        
+    32      0.281932   6 C  py                5     -0.268314   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.093276D-01
+              MO Center= -6.1D-02,  8.0D-02, -8.3D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.870812   2 C  px               47     -0.849833  10 C  py        
+     7      0.730165   1 C  px               15     -0.729722   2 C  s         
+     8      0.586636   1 C  py               43      0.551326  10 C  py        
+     3     -0.540456   1 C  px               48      0.541312  10 C  pz        
+    30     -0.506901   6 C  s                18      0.466874   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.679766D-01
+              MO Center= -3.6D-01,  8.1D-02, -1.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.881231   1 C  pz               48     -0.883010  10 C  pz        
+     8      0.533802   1 C  py               47     -0.523732  10 C  py        
+    44      0.517910  10 C  pz                5     -0.514615   1 C  pz        
+    19      0.324970   3 H  s                38     -0.324258   9 H  s         
+    21     -0.320619   4 H  s                 4     -0.312268   1 C  py        
+
+ Vector   34  Occ=0.000000D+00  E= 8.129481D-01
+              MO Center=  7.2D-01, -4.1D-01,  3.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.831154   6 C  pz               29     -0.722757   6 C  pz        
+    32      0.497494   6 C  py               18     -0.476076   2 C  pz        
+    28     -0.433191   6 C  py               14      0.412519   2 C  pz        
+    17     -0.313503   2 C  py               13      0.252673   2 C  py        
+    38     -0.247647   9 H  s                49      0.243487  11 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.412958D-01
+              MO Center= -1.9D-03, -1.0D-01,  1.6D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.030113   2 C  py               47      0.794034  10 C  py        
+     7      0.688044   1 C  px               16      0.679275   2 C  px        
+    13     -0.629134   2 C  py                8      0.504642   1 C  py        
+    48     -0.461253  10 C  pz               18     -0.448580   2 C  pz        
+    23      0.394953   5 H  s                51     -0.386901  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.480994D-01
+              MO Center=  1.3D+00, -6.9D-01,  6.4D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.671343   8 H  s                31      0.656535   6 C  px        
+    34     -0.605946   7 H  s                30      0.515820   6 C  s         
+    27     -0.475372   6 C  px               12     -0.449490   2 C  px        
+     7      0.446791   1 C  px               46      0.328563  10 C  px        
+    33      0.316177   6 C  pz               32     -0.281314   6 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 9.002798D-01
+              MO Center= -9.9D-02, -2.2D-02, -3.7D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.756700   2 C  px               30     -1.445694   6 C  s         
+    46     -1.131734  10 C  px               18      1.019602   2 C  pz        
+     6      0.796098   1 C  s                45      0.785927  10 C  s         
+     8      0.778866   1 C  py               17     -0.763232   2 C  py        
+     9     -0.722837   1 C  pz               24      0.595452   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.295209D-01
+              MO Center= -1.3D-01, -2.0D-02, -7.2D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.207650  10 C  pz                9      1.172919   1 C  pz        
+    18     -1.155043   2 C  pz                8      0.820576   1 C  py        
+    17     -0.796936   2 C  py               47      0.750061  10 C  py        
+    50     -0.583501  11 H  s                22     -0.576836   4 H  s         
+    14      0.544245   2 C  pz               39      0.515200   9 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.713380D-01
+              MO Center= -5.7D-01,  1.9D-01, -2.9D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.978881   2 C  px               30     -0.786514   6 C  s         
+    18      0.513133   2 C  pz               46     -0.514394  10 C  px        
+    19      0.489443   3 H  s                38      0.491013   9 H  s         
+    21      0.486378   4 H  s                49      0.488477  11 H  s         
+    17     -0.469985   2 C  py                8      0.462785   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.929786D-01
+              MO Center=  1.2D-01, -1.3D-01,  4.8D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.319367  10 C  px               17     -1.056814   2 C  py        
+     8      0.928813   1 C  py               24      0.763686   5 H  s         
+    52     -0.766862  12 H  s                16     -0.747282   2 C  px        
+     9     -0.709534   1 C  pz                6     -0.705651   1 C  s         
+    35      0.703886   7 H  s                37     -0.701257   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043908D+00
+              MO Center= -7.4D-01,  2.4D-01, -3.7D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.688558   3 H  s                18      0.676500   2 C  pz        
+    50     -0.646581  11 H  s                39      0.625645   9 H  s         
+    22     -0.621909   4 H  s                19     -0.581830   3 H  s         
+    21      0.558533   4 H  s                38     -0.559083   9 H  s         
+    49      0.559358  11 H  s                14     -0.381008   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.052231D+00
+              MO Center=  9.3D-01, -5.4D-01,  4.9D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.458699   6 C  py               35      1.309376   7 H  s         
+    37     -1.299699   8 H  s                31      0.979106   6 C  px        
+    46     -0.775892  10 C  px               28     -0.726944   6 C  py        
+    33     -0.623852   6 C  pz                8     -0.562248   1 C  py        
+    24     -0.497217   5 H  s                27     -0.490979   6 C  px        
+
+ Vector   43  Occ=0.000000D+00  E= 1.077699D+00
+              MO Center= -9.9D-01,  4.0D-01, -5.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -0.981944   9 H  s                20      0.971660   3 H  s         
+    50      0.951342  11 H  s                22     -0.937928   4 H  s         
+    38      0.603870   9 H  s                 9      0.593021   1 C  pz        
+    19     -0.587571   3 H  s                48     -0.580032  10 C  pz        
+    49     -0.579704  11 H  s                21      0.568699   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.085839D+00
+              MO Center= -8.8D-02, -6.2D-02, -9.1D-03, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.776011   5 H  s                51     -0.762329  12 H  s         
+    24     -0.598142   5 H  s                52      0.580466  12 H  s         
+    32     -0.543252   6 C  py               17     -0.515415   2 C  py        
+    46      0.420896  10 C  px               16     -0.397361   2 C  px        
+    31     -0.394519   6 C  px                7     -0.362534   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.109857D+00
+              MO Center=  3.0D-01, -2.2D-01,  1.5D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.949076   5 H  s                52      0.940846  12 H  s         
+    51     -0.767955  12 H  s                23     -0.759562   5 H  s         
+    31      0.659429   6 C  px               37     -0.638308   8 H  s         
+    35     -0.611093   7 H  s                27     -0.408091   6 C  px        
+    30      0.395695   6 C  s                 6     -0.323135   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.144010D+00
+              MO Center= -6.6D-01,  2.7D-01, -3.6D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.837557  12 H  s                 8      0.796001   1 C  py        
+    24      0.797719   5 H  s                47      0.746885  10 C  py        
+    46      0.624222  10 C  px                6     -0.545708   1 C  s         
+    45      0.547072  10 C  s                49      0.485650  11 H  s         
+    19     -0.482286   3 H  s                21     -0.481645   4 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.165477D+00
+              MO Center=  2.6D-01, -2.2D-01,  1.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.722765   2 C  px               30     -1.643422   6 C  s         
+    31      1.390420   6 C  px               18      1.357939   2 C  pz        
+    17     -1.313051   2 C  py               35     -0.733111   7 H  s         
+    37     -0.727128   8 H  s                15      0.721621   2 C  s         
+    33      0.681084   6 C  pz               45      0.682198  10 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.423227D+00
+              MO Center=  4.8D-01, -3.1D-01,  2.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.287327   6 C  s                26     -1.250232   6 C  s         
+    11     -0.930236   2 C  s                15      0.893963   2 C  s         
+    16     -0.786255   2 C  px               37     -0.607233   8 H  s         
+    35     -0.601036   7 H  s                 2     -0.540105   1 C  s         
+    41     -0.540784  10 C  s                45      0.515308  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.514954D+00
+              MO Center=  6.5D-01, -4.1D-01,  3.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.084422   2 C  py               32     -2.181264   6 C  py        
+    16      2.167022   2 C  px               31     -1.477088   6 C  px        
+    45     -1.384640  10 C  s                18     -1.357814   2 C  pz        
+     6      1.349773   1 C  s                33      0.970815   6 C  pz        
+     7      0.861667   1 C  px               35     -0.744621   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742499D+00
+              MO Center=  4.4D-01, -2.8D-01,  2.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.724408   6 C  s                 6     -1.916206   1 C  s         
+    45     -1.875922  10 C  s                15     -1.800305   2 C  s         
+    16     -1.666595   2 C  px               26     -1.312167   6 C  s         
+    31     -0.946742   6 C  px               41      0.948293  10 C  s         
+     2      0.935113   1 C  s                18     -0.785551   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.912857D+00
+              MO Center=  3.7D-02, -9.3D-02,  2.0D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.930025   2 C  s                45     -2.703884  10 C  s         
+     6     -2.664645   1 C  s                30     -2.173033   6 C  s         
+    11     -1.621344   2 C  s                41      0.964769  10 C  s         
+     2      0.954187   1 C  s                 7     -0.610727   1 C  px        
+    31      0.576329   6 C  px               52      0.498802  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.033069D+00
+              MO Center= -5.1D-01,  1.5D-01, -2.5D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.064380   1 C  s                45     -4.024054  10 C  s         
+    17      2.232850   2 C  py               16      1.591867   2 C  px        
+     2     -1.497214   1 C  s                41      1.484702  10 C  s         
+    18     -0.980426   2 C  pz               32     -0.870157   6 C  py        
+     7      0.757683   1 C  px               47      0.724338  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16403538 y =  -0.23602298 z =   0.08886648
+
+ moments of inertia (a.u.)
+ ------------------
+         217.269370693149         -23.355777582096         -24.369432549584
+         -23.355777582096         251.713048775718          79.450024494072
+         -24.369432549584          79.450024494072         341.396421796060
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.161177     -2.120187     -2.120187      4.079197
+     1   0 1 0      0.072332      3.534429      3.534429     -6.996525
+     1   0 0 1     -0.089790     -1.149093     -1.149093      2.208396
+
+     2   2 0 0    -19.127946    -70.817428    -70.817428    122.506910
+     2   1 1 0      0.301416     -7.188695     -7.188695     14.678807
+     2   1 0 1      0.198418     -7.394942     -7.394942     14.988303
+     2   0 2 0    -19.425985    -61.117157    -61.117157    102.808329
+     2   0 1 1     -0.794918     24.912299     24.912299    -50.619515
+     2   0 0 2    -20.380741    -32.349549    -32.349549     44.318357
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.245403  -1.572737   0.359464   -0.001633  -0.000561   0.000127
+   2 C       0.326271  -0.312092   0.183904   -0.000249   0.000280   0.000307
+   3 H      -2.963812  -1.993268  -1.541772    0.000342   0.000314  -0.000146
+   4 H      -3.611935  -0.303682   1.269640    0.000083   0.000347  -0.000249
+   5 H      -2.146405  -3.333982   1.436497    0.000452   0.000050  -0.000103
+   6 C       2.408078  -1.304647   1.209074    0.000328  -0.000362   0.000570
+   7 H       2.372400  -3.083240   2.238187    0.000167  -0.001322   0.000467
+   8 H       4.230244  -0.370654   1.035169    0.000722   0.000892  -0.000660
+   9 H      -0.248522   1.818880  -3.243604    0.000179  -0.000783   0.000171
+  10 C       0.365260   2.151220  -1.289417   -0.000566   0.001233  -0.001246
+  11 H      -0.940178   3.525811  -0.444211   -0.000012   0.000137   0.000391
+  12 H       2.262166   2.973146  -1.319659    0.000187  -0.000224   0.000370
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   9 energy=       -156.373195
+ string: sum0,sum0_old=   9.5657704429129688E-004   1.2503068873466971E-003                    1 T   1.0000000000000000                         7
+ string: gmax,grms,xrms,xmax=   1.4921058429026399E-002   1.6300792791654993E-003   8.1803162573626017E-003  0.17389324863630012     
+@zts     7   0.008180   0.173893   -156.3659875   -156.3727220   -156.3732425   -156.3659875   -156.3716401     96.8
+ string: Path Energy #                    7
+ string:                     1  -156.36598746779262     
+ string:                     2  -156.36929106147551     
+ string:                     3  -156.37123612928582     
+ string:                     4  -156.37222928913462     
+ string:                     5  -156.37252079238795     
+ string:                     6  -156.37272201440737     
+ string:                     7  -156.37290612763064     
+ string:                     8  -156.37307112289136     
+ string:                     9  -156.37319457659675     
+ string:                    10  -156.37324254913509     
+ string: iteration #                    8
+ string: Fixed Point step
+ string: <g|s>=   1.5311447406067183E-004
+ string: <s|s>=   1.1839302744045370E-003
+ string: running bead                     2
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     96.9
+   Time prior to 1st pass:     96.9
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3694146756 -2.76D+02  5.87D-05  7.70D-06    97.0
+ d= 0,ls=0.0,diis     2   -156.3694158988 -1.22D-06  1.87D-05  3.27D-07    97.0
+ d= 0,ls=0.0,diis     3   -156.3694158842  1.46D-08  1.16D-05  4.69D-07    97.1
+ d= 0,ls=0.0,diis     4   -156.3694159436 -5.94D-08  2.32D-06  2.58D-08    97.1
+
+
+         Total DFT energy =     -156.369415943558
+      One electron energy =     -445.828908614649
+           Coulomb energy =      194.191002549680
+    Exchange-Corr. energy =      -24.605107582782
+ Nuclear repulsion energy =      119.873597704194
+
+ Numeric. integr. density =       31.999990158574
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012695D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.4D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985382   2 C  s                11      0.110220   2 C  s         
+    15     -0.096235   2 C  s                30      0.033603   6 C  s         
+     1     -0.026726   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011356D+01
+              MO Center= -1.2D+00, -8.0D-01,  1.8D-01, r^2= 8.7D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.981692   1 C  s                 2      0.112299   1 C  s         
+     6     -0.095286   1 C  s                40     -0.092841  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011070D+01
+              MO Center=  1.9D-01,  1.1D+00, -6.4D-01, r^2= 8.7D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.981651  10 C  s                41      0.111972  10 C  s         
+    45     -0.093586  10 C  s                 1      0.091522   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009878D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.1D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985160   6 C  s                26      0.106593   6 C  s         
+    30     -0.081652   6 C  s                15      0.025633   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.068849D-01
+              MO Center=  1.2D-01, -1.1D-01,  5.0D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.332764   2 C  s                45      0.247184  10 C  s         
+     6      0.229680   1 C  s                30      0.194813   6 C  s         
+    11      0.171182   2 C  s                10     -0.162517   2 C  s         
+    26      0.112024   6 C  s                40     -0.103488  10 C  s         
+    41      0.102423  10 C  s                25     -0.101394   6 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.912465D-01
+              MO Center= -5.7D-01, -8.8D-02, -1.1D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.508279   1 C  s                45     -0.409896  10 C  s         
+     1     -0.166100   1 C  s                 2      0.156970   1 C  s         
+    40      0.133662  10 C  s                41     -0.125502  10 C  s         
+    13     -0.100748   2 C  py               23      0.100972   5 H  s         
+    12     -0.100214   2 C  px               19      0.093791   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.786784D-01
+              MO Center=  5.0D-01, -1.2D-01,  1.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.414971   6 C  s                45     -0.351868  10 C  s         
+     6     -0.214809   1 C  s                26      0.172804   6 C  s         
+    25     -0.164313   6 C  s                12      0.152337   2 C  px        
+    40      0.114662  10 C  s                41     -0.109757  10 C  s         
+    34      0.097731   7 H  s                13     -0.097017   2 C  py        
+
+ Vector    8  Occ=2.000000D+00  E=-5.183434D-01
+              MO Center=  4.4D-01, -2.7D-01,  2.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.470029   2 C  s                30     -0.279245   6 C  s         
+    45     -0.198345  10 C  s                 6     -0.186528   1 C  s         
+    27     -0.179417   6 C  px                3      0.146487   1 C  px        
+    43     -0.143238  10 C  py               11      0.137728   2 C  s         
+    10     -0.134228   2 C  s                36     -0.125680   8 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.517238D-01
+              MO Center=  4.4D-01, -3.0D-01,  2.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.224975   6 C  py                3     -0.165895   1 C  px        
+    34     -0.158121   7 H  s                32      0.141855   6 C  py        
+    13      0.138509   2 C  py               12      0.134993   2 C  px        
+    36      0.134143   8 H  s                35     -0.126784   7 H  s         
+    43     -0.122672  10 C  py               42      0.120742  10 C  px        
+
+ Vector   10  Occ=2.000000D+00  E=-4.443584D-01
+              MO Center=  2.0D-01, -1.6D-01,  1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      0.192684   6 C  px                4      0.187115   1 C  py        
+    42     -0.178887  10 C  px               12     -0.177807   2 C  px        
+    23     -0.150217   5 H  s                51     -0.149559  12 H  s         
+    30      0.137813   6 C  s                43     -0.137105  10 C  py        
+     8      0.133098   1 C  py               46     -0.131494  10 C  px        
+
+ Vector   11  Occ=2.000000D+00  E=-4.361466D-01
+              MO Center= -4.2D-01,  3.0D-01, -3.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.234330  10 C  pz               38     -0.169478   9 H  s         
+    48      0.168637  10 C  pz                5      0.160722   1 C  pz        
+    39     -0.150366   9 H  s                 4      0.144413   1 C  py        
+    21      0.129012   4 H  s                49      0.128285  11 H  s         
+    43      0.125996  10 C  py                9      0.117320   1 C  pz        
+
+ Vector   12  Occ=2.000000D+00  E=-3.879111D-01
+              MO Center= -8.5D-01, -9.1D-03, -3.2D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.277751   1 C  pz                9      0.221828   1 C  pz        
+    19     -0.192561   3 H  s                44     -0.189931  10 C  pz        
+    20     -0.177708   3 H  s                21      0.151313   4 H  s         
+    48     -0.151930  10 C  pz               38      0.149048   9 H  s         
+    43     -0.148539  10 C  py               49     -0.140614  11 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.701653D-01
+              MO Center= -3.1D-01, -5.5D-01,  2.8D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.210009   1 C  py               23     -0.196497   5 H  s         
+    27     -0.193694   6 C  px               24     -0.183993   5 H  s         
+     8      0.170835   1 C  py                3     -0.166303   1 C  px        
+    42      0.146230  10 C  px                5     -0.143004   1 C  pz        
+    36     -0.142898   8 H  s                37     -0.142163   8 H  s         
+
+ Vector   14  Occ=2.000000D+00  E=-3.597932D-01
+              MO Center=  2.1D-01,  5.3D-01, -2.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.270780  10 C  px               12     -0.231472   2 C  px        
+    46      0.225788  10 C  px               51      0.182703  12 H  s         
+    52      0.181470  12 H  s                 3      0.177599   1 C  px        
+    27      0.157947   6 C  px               50     -0.144599  11 H  s         
+    16     -0.143615   2 C  px                7      0.136624   1 C  px        
+
+ Vector   15  Occ=2.000000D+00  E=-3.334202D-01
+              MO Center=  3.0D-01, -2.0D-01,  1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.253203   2 C  py               43     -0.216372  10 C  py        
+    17      0.175389   2 C  py                3     -0.173818   1 C  px        
+    44      0.170369  10 C  pz               35      0.165479   7 H  s         
+    47     -0.165938  10 C  py                4     -0.158935   1 C  py        
+    28     -0.154043   6 C  py               34      0.149603   7 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.407565D-01
+              MO Center=  6.0D-01, -3.7D-01,  2.9D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.329383   6 C  pz               29      0.303203   6 C  pz        
+    18      0.282345   2 C  pz               14      0.273005   2 C  pz        
+    32      0.184326   6 C  py               28      0.173638   6 C  py        
+    13      0.136546   2 C  py               17      0.135726   2 C  py        
+    39      0.132982   9 H  s                20      0.127872   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.750491D-02
+              MO Center=  5.2D-01, -3.6D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.551697   6 C  pz               18      0.536973   2 C  pz        
+    20      0.339770   3 H  s                14      0.326931   2 C  pz        
+    32     -0.319505   6 C  py               17      0.297561   2 C  py        
+    39      0.292126   9 H  s                29     -0.290129   6 C  pz        
+    22     -0.212143   4 H  s                50     -0.199902  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.184052D-01
+              MO Center= -2.4D-01,  6.8D-02, -1.6D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.242592   1 C  s                45      1.222269  10 C  s         
+    22     -0.667671   4 H  s                39     -0.653652   9 H  s         
+    52     -0.647029  12 H  s                50     -0.642601  11 H  s         
+    24     -0.638602   5 H  s                30      0.638601   6 C  s         
+    20     -0.630747   3 H  s                37     -0.534700   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.556556D-01
+              MO Center= -3.6D-02,  2.0D-01, -1.3D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.864811  12 H  s                46     -0.799490  10 C  px        
+    24      0.780916   5 H  s                50     -0.680929  11 H  s         
+    39     -0.654749   9 H  s                22     -0.596796   4 H  s         
+    37      0.565229   8 H  s                 8      0.481388   1 C  py        
+    20     -0.473353   3 H  s                30     -0.440004   6 C  s         
+
+ Vector   20  Occ=0.000000D+00  E= 1.685543D-01
+              MO Center=  5.2D-01, -5.5D-01,  4.5D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.031413   7 H  s                37     -0.907477   8 H  s         
+    24      0.703005   5 H  s                32      0.680354   6 C  py        
+     8      0.609654   1 C  py               52     -0.466246  12 H  s         
+    22     -0.414221   4 H  s                50      0.404484  11 H  s         
+     6      0.395646   1 C  s                46      0.385808  10 C  px        
+
+ Vector   21  Occ=0.000000D+00  E= 1.834823D-01
+              MO Center= -7.1D-01,  8.8D-02, -3.0D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.777929   1 C  s                45     -1.543511  10 C  s         
+    20     -0.847986   3 H  s                22     -0.838011   4 H  s         
+    39      0.787815   9 H  s                24     -0.763547   5 H  s         
+    50      0.710260  11 H  s                52      0.701972  12 H  s         
+     7     -0.304934   1 C  px               47     -0.236589  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.902664D-01
+              MO Center=  1.2D-01, -9.6D-02, -2.0D-01, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.129952   6 C  s                39      0.884938   9 H  s         
+    37     -0.741944   8 H  s                20      0.672180   3 H  s         
+    35     -0.673579   7 H  s                50     -0.654079  11 H  s         
+    22     -0.642343   4 H  s                45     -0.623888  10 C  s         
+    48      0.584200  10 C  pz                8      0.516166   1 C  py        
+
+ Vector   23  Occ=0.000000D+00  E= 1.998808D-01
+              MO Center=  1.8D-01, -2.1D-01,  2.8D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.425582   6 C  s                35     -0.876114   7 H  s         
+    45     -0.778405  10 C  s                37     -0.766453   8 H  s         
+    22      0.739885   4 H  s                 9     -0.689848   1 C  pz        
+    20     -0.666790   3 H  s                50      0.628106  11 H  s         
+    52      0.623346  12 H  s                 6     -0.523407   1 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.076816D-01
+              MO Center= -8.1D-01,  3.1D-01, -5.5D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.060375   3 H  s                39     -1.033775   9 H  s         
+    50      1.006191  11 H  s                 9      0.832444   1 C  pz        
+    22     -0.835929   4 H  s                48     -0.809016  10 C  pz        
+    47     -0.530758  10 C  py                8      0.326199   1 C  py        
+    45     -0.266356  10 C  s                52      0.262913  12 H  s         
+
+ Vector   25  Occ=0.000000D+00  E= 2.354154D-01
+              MO Center=  2.1D-01, -1.8D-01,  2.3D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.064990   5 H  s                52     -1.011975  12 H  s         
+    35     -0.818343   7 H  s                46      0.819545  10 C  px        
+    37      0.689956   8 H  s                 8      0.680485   1 C  py        
+    22     -0.611167   4 H  s                45      0.576396  10 C  s         
+    50      0.571159  11 H  s                32     -0.478709   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.552364D-01
+              MO Center= -2.5D-01, -3.6D-02, -9.9D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.869212   2 C  s                 6     -1.112167   1 C  s         
+    45     -1.077610  10 C  s                 7     -0.999475   1 C  px        
+    47      0.975291  10 C  py               30     -0.734582   6 C  s         
+    16     -0.608022   2 C  px                8     -0.533273   1 C  py        
+    48     -0.376233  10 C  pz               46      0.367647  10 C  px        
+
+ Vector   27  Occ=0.000000D+00  E= 3.454179D-01
+              MO Center=  2.9D-01, -1.4D-01,  9.9D-02, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.790327   2 C  py               16      1.350454   2 C  px        
+     7      1.277390   1 C  px               32     -1.212669   6 C  py        
+    45     -1.210833  10 C  s                37      1.151077   8 H  s         
+    47      1.140075  10 C  py                6      1.124953   1 C  s         
+    35     -1.096309   7 H  s                18     -0.771532   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.332853D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.921524   6 C  s                16     -2.594491   2 C  px        
+    31     -2.435606   6 C  px               15     -2.326593   2 C  s         
+    17      1.274256   2 C  py               32      1.170910   6 C  py        
+    18     -1.151182   2 C  pz               33     -0.983469   6 C  pz        
+     8     -0.854374   1 C  py               46      0.816462  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.501968D-01
+              MO Center= -4.0D-01,  9.8D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.586917  10 C  px                8      0.569915   1 C  py        
+    42      0.460459  10 C  px                4     -0.452256   1 C  py        
+     9     -0.370632   1 C  pz               23      0.365623   5 H  s         
+    51      0.355286  12 H  s                47     -0.346712  10 C  py        
+    15     -0.307421   2 C  s                27     -0.302158   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.896955D-01
+              MO Center= -3.6D-01, -5.6D-01,  1.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.067495   1 C  px                3     -0.701308   1 C  px        
+    16      0.629424   2 C  px               32     -0.563357   6 C  py        
+    46     -0.446347  10 C  px               31     -0.410013   6 C  px        
+     6      0.357064   1 C  s                48     -0.352885  10 C  pz        
+    27      0.319125   6 C  px               15     -0.292044   2 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.049383D-01
+              MO Center=  4.0D-01, -4.9D-02,  3.9D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.824970  10 C  py               29     -0.604628   6 C  pz        
+     9      0.572798   1 C  pz               33      0.551717   6 C  pz        
+    43     -0.447736  10 C  py               14     -0.385983   2 C  pz        
+    17      0.383947   2 C  py               16     -0.326461   2 C  px        
+    49     -0.282530  11 H  s                 5     -0.274364   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.176188D-01
+              MO Center=  1.7D-01,  2.1D-01, -3.6D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.706318   2 C  px               47     -0.698053  10 C  py        
+    48      0.651612  10 C  pz                8      0.611378   1 C  py        
+    15     -0.578831   2 C  s                43      0.502524  10 C  py        
+     7      0.495792   1 C  px               44     -0.480515  10 C  pz        
+    30     -0.434396   6 C  s                18      0.413387   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.675492D-01
+              MO Center= -3.0D-01,  1.5D-01, -9.6D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.925481  10 C  pz                9     -0.744296   1 C  pz        
+    47      0.606412  10 C  py               44     -0.583180  10 C  pz        
+     8     -0.579086   1 C  py                5      0.458700   1 C  pz        
+    19     -0.342733   3 H  s                38      0.342116   9 H  s         
+     4      0.319573   1 C  py               21      0.309837   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.154494D-01
+              MO Center=  5.9D-01, -2.4D-01,  3.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.692417   6 C  pz               29     -0.612563   6 C  pz        
+    17     -0.566802   2 C  py               32      0.537063   6 C  py        
+    16      0.523488   2 C  px               30     -0.497223   6 C  s         
+    28     -0.477431   6 C  py               48     -0.455752  10 C  pz        
+     9     -0.324643   1 C  pz               14      0.322542   2 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.427301D-01
+              MO Center=  3.9D-01, -7.2D-02,  1.5D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.810302   2 C  px               17      0.765400   2 C  py        
+    13     -0.645420   2 C  py               47      0.635230  10 C  py        
+    30     -0.541249   6 C  s                 8      0.512391   1 C  py        
+    34      0.476340   7 H  s                48     -0.458605  10 C  pz        
+     9     -0.391928   1 C  pz               51     -0.375457  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.523654D-01
+              MO Center=  9.1D-01, -4.7D-01,  4.7D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.649460   1 C  px               36     -0.644894   8 H  s         
+    12     -0.587421   2 C  px               31      0.497132   6 C  px        
+    17      0.469953   2 C  py               16      0.465511   2 C  px        
+    30      0.457051   6 C  s                34     -0.435229   7 H  s         
+    27     -0.411025   6 C  px               46      0.342992  10 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.819081D-01
+              MO Center= -9.6D-02, -3.2D-01,  2.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.548065   2 C  pz                9     -1.016229   1 C  pz        
+    16      1.013977   2 C  px               30     -0.952054   6 C  s         
+    45      0.740276  10 C  s                46     -0.703182  10 C  px        
+    14     -0.631848   2 C  pz                6      0.575967   1 C  s         
+    17     -0.530712   2 C  py                7     -0.483007   1 C  px        
+
+ Vector   38  Occ=0.000000D+00  E= 9.332829D-01
+              MO Center= -1.8D-01, -2.4D-02, -8.2D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.196860   1 C  py               16      1.186945   2 C  px        
+    17     -1.096519   2 C  py               48      0.993716  10 C  pz        
+    30     -0.888647   6 C  s                46     -0.833697  10 C  px        
+     9      0.720848   1 C  pz               47      0.715572  10 C  py        
+    22     -0.711685   4 H  s                50     -0.707462  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.763606D-01
+              MO Center= -6.5D-01,  2.0D-02, -3.0D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.911127   2 C  px               30     -0.809572   6 C  s         
+    18      0.689805   2 C  pz               20     -0.551202   3 H  s         
+     9     -0.543617   1 C  pz               19      0.533296   3 H  s         
+     8      0.525883   1 C  py               17     -0.500435   2 C  py        
+    38      0.483224   9 H  s                21      0.474904   4 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.936416D-01
+              MO Center=  1.9D-01,  8.7D-02, -7.7D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.426661  10 C  px               17     -1.017553   2 C  py        
+    16     -0.928622   2 C  px               52     -0.897071  12 H  s         
+     6     -0.782649   1 C  s                 9     -0.769258   1 C  pz        
+     8      0.765155   1 C  py               24      0.704693   5 H  s         
+    37     -0.696032   8 H  s                42     -0.682983  10 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.042348D+00
+              MO Center= -6.1D-01, -3.7D-02, -2.8D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.829218   3 H  s                18      0.696849   2 C  pz        
+    19     -0.634735   3 H  s                50     -0.532054  11 H  s         
+    37     -0.525930   8 H  s                39      0.527388   9 H  s         
+    21      0.514341   4 H  s                49      0.485907  11 H  s         
+    22     -0.481144   4 H  s                31      0.481608   6 C  px        
+
+ Vector   42  Occ=0.000000D+00  E= 1.056132D+00
+              MO Center=  6.4D-01, -4.6D-01,  4.5D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.382932   6 C  py               35      1.229102   7 H  s         
+    37     -1.224773   8 H  s                31      0.881827   6 C  px        
+    46     -0.790744  10 C  px               22      0.764682   4 H  s         
+    28     -0.682994   6 C  py                8     -0.596441   1 C  py        
+    52      0.554602  12 H  s                33     -0.542966   6 C  pz        
+
+ Vector   43  Occ=0.000000D+00  E= 1.084053D+00
+              MO Center= -4.8D-01,  3.4D-01, -7.7D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.125444   9 H  s                20     -0.910063   3 H  s         
+    38     -0.739706   9 H  s                50     -0.735648  11 H  s         
+    22      0.671829   4 H  s                19      0.549693   3 H  s         
+    48      0.484137  10 C  pz                9     -0.445319   1 C  pz        
+    44     -0.421560  10 C  pz               47      0.420603  10 C  py        
+
+ Vector   44  Occ=0.000000D+00  E= 1.088109D+00
+              MO Center= -4.5D-01, -1.9D-01,  1.9D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.808556   5 H  s                24     -0.608284   5 H  s         
+    32     -0.605190   6 C  py               51     -0.565644  12 H  s         
+    46      0.506307  10 C  px               31     -0.499577   6 C  px        
+    49      0.493821  11 H  s                21     -0.480570   4 H  s         
+    22      0.471779   4 H  s                50     -0.447230  11 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.115901D+00
+              MO Center=  1.2D-01, -2.0D-01,  1.3D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.024713   5 H  s                51     -0.749934  12 H  s         
+    52      0.747025  12 H  s                23     -0.718800   5 H  s         
+    35     -0.619605   7 H  s                30      0.546163   6 C  s         
+    37     -0.527114   8 H  s                 6     -0.500983   1 C  s         
+    31      0.500973   6 C  px               16     -0.372064   2 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.147320D+00
+              MO Center= -1.3D-01,  4.9D-01, -3.8D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.026542  10 C  py               52     -0.961591  12 H  s         
+    17      0.691859   2 C  py                6     -0.609586   1 C  s         
+    24      0.600501   5 H  s                50     -0.596503  11 H  s         
+    16     -0.592898   2 C  px               46      0.590411  10 C  px        
+    31     -0.548786   6 C  px               38      0.529113   9 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.164427D+00
+              MO Center=  2.2D-03, -2.8D-01,  2.1D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.619828   2 C  px               30     -1.587758   6 C  s         
+    31      1.377173   6 C  px               17     -1.288559   2 C  py        
+    18      1.139772   2 C  pz               45      0.858165  10 C  s         
+     8      0.776396   1 C  py               35     -0.722235   7 H  s         
+    12     -0.636064   2 C  px               15      0.638458   2 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.429096D+00
+              MO Center=  5.0D-01, -3.4D-01,  2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.333344   6 C  s                26     -1.262328   6 C  s         
+    11     -0.926509   2 C  s                15      0.882851   2 C  s         
+    16     -0.846308   2 C  px               37     -0.628039   8 H  s         
+    35     -0.600708   7 H  s                 2     -0.549061   1 C  s         
+    45      0.544003  10 C  s                41     -0.528760  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.516188D+00
+              MO Center=  6.6D-01, -4.5D-01,  3.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.091232   2 C  py               32     -2.265690   6 C  py        
+    16      2.240357   2 C  px               45     -1.599342  10 C  s         
+    31     -1.437875   6 C  px               18     -1.344402   2 C  pz        
+     6      1.308298   1 C  s                33      1.039766   6 C  pz        
+     7      0.824942   1 C  px               35     -0.821493   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.752759D+00
+              MO Center=  4.3D-01, -2.5D-01,  1.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.628354   6 C  s                 6     -2.186909   1 C  s         
+    16     -1.826394   2 C  px               45     -1.767692  10 C  s         
+    15     -1.648931   2 C  s                26     -1.284258   6 C  s         
+     2      0.982855   1 C  s                41      0.971337  10 C  s         
+    31     -0.831651   6 C  px               32      0.731096   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.903932D+00
+              MO Center=  1.4D-01, -4.1D-03,  3.5D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.094222   2 C  s                45     -2.935837  10 C  s         
+    30     -2.376616   6 C  s                 6     -2.261690   1 C  s         
+    11     -1.650670   2 C  s                41      1.038678  10 C  s         
+     2      0.788605   1 C  s                31      0.639672   6 C  px        
+    47      0.559393  10 C  py                7     -0.547889   1 C  px        
+
+ Vector   52  Occ=0.000000D+00  E= 2.044007D+00
+              MO Center= -5.8D-01,  8.3D-02, -1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.261589   1 C  s                45     -3.847047  10 C  s         
+    17      2.181423   2 C  py               16      1.650666   2 C  px        
+     2     -1.555415   1 C  s                41      1.439628  10 C  s         
+    18     -0.873735   2 C  pz                7      0.796243   1 C  px        
+    32     -0.794872   6 C  py               47      0.759046  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16204608 y =  -0.23508062 z =   0.10855385
+
+ moments of inertia (a.u.)
+ ------------------
+         209.333706838471         -22.995890192746         -21.996327648561
+         -22.995890192746         248.367381435554          74.766698505711
+         -21.996327648561          74.766698505711         340.344122350028
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.159263     -2.115883     -2.115883      4.072503
+     1   0 1 0      0.046003      3.573563      3.573563     -7.101122
+     1   0 0 1     -0.113461     -1.407642     -1.407642      2.701823
+
+     2   2 0 0    -19.122782    -71.344154    -71.344154    123.565526
+     2   1 1 0      0.362533     -7.106863     -7.106863     14.576259
+     2   1 0 1      0.059178     -6.686238     -6.686238     13.431653
+     2   0 2 0    -19.437264    -60.138927    -60.138927    100.840590
+     2   0 1 1     -0.575114     23.494307     23.494307    -47.563727
+     2   0 0 2    -20.489825    -30.791302    -30.791302     41.092779
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.260232  -1.549179   0.362221   -0.000055   0.000824  -0.002015
+   2 C       0.303403  -0.281646   0.272634   -0.000989   0.001374  -0.001290
+   3 H      -2.889315  -2.081474  -1.548846   -0.001870  -0.000957  -0.000790
+   4 H      -3.693427  -0.264375   1.130101    0.000167  -0.000049  -0.001320
+   5 H      -2.191106  -3.255045   1.517832    0.001407   0.001865  -0.001372
+   6 C       2.418971  -1.313941   1.148879   -0.000471   0.000249  -0.005424
+   7 H       2.406483  -3.085495   2.162543   -0.002021   0.004201  -0.000660
+   8 H       4.216907  -0.357737   0.903026   -0.001118   0.001528  -0.002291
+   9 H       0.026751   1.470955  -3.150053    0.005447  -0.014567   0.006717
+  10 C       0.374463   2.133092  -1.218840   -0.000994   0.001431   0.001969
+  11 H      -1.047954   3.490823  -0.548398    0.001407   0.002724   0.006704
+  12 H       2.224534   3.051265  -1.153748   -0.000909   0.001377  -0.000227
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   2 energy=       -156.369416
+ string: running bead                     3
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     97.4
+   Time prior to 1st pass:     97.4
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3713119552 -2.76D+02  1.11D-04  3.34D-05    97.5
+ d= 0,ls=0.0,diis     2   -156.3713166213 -4.67D-06  5.63D-05  3.68D-06    97.5
+ d= 0,ls=0.0,diis     3   -156.3713166170  4.33D-09  3.36D-05  3.64D-06    97.5
+ d= 0,ls=0.0,diis     4   -156.3713170718 -4.55D-07  7.28D-06  2.72D-07    97.6
+
+
+         Total DFT energy =     -156.371317071829
+      One electron energy =     -445.385394171255
+           Coulomb energy =      193.965648903434
+    Exchange-Corr. energy =      -24.600325668060
+ Nuclear repulsion energy =      119.648753864052
+
+ Numeric. integr. density =       31.999993597374
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012814D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.4D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985461   2 C  s                11      0.110125   2 C  s         
+    15     -0.095695   2 C  s                30      0.033297   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011321D+01
+              MO Center= -1.2D+00, -7.9D-01,  1.8D-01, r^2= 1.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.978713   1 C  s                40     -0.120943  10 C  s         
+     2      0.112026   1 C  s                 6     -0.095206   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011105D+01
+              MO Center=  1.8D-01,  1.1D+00, -6.4D-01, r^2= 1.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.978578  10 C  s                 1      0.119693   1 C  s         
+    41      0.111487  10 C  s                45     -0.092800  10 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010000D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.2D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985123   6 C  s                26      0.106515   6 C  s         
+    30     -0.081255   6 C  s                15      0.025375   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.053189D-01
+              MO Center=  1.2D-01, -1.2D-01,  5.5D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.333116   2 C  s                45      0.244039  10 C  s         
+     6      0.234505   1 C  s                30      0.195679   6 C  s         
+    11      0.171298   2 C  s                10     -0.162265   2 C  s         
+    26      0.112354   6 C  s                40     -0.102295  10 C  s         
+    25     -0.101700   6 C  s                41      0.101501  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.908959D-01
+              MO Center= -5.5D-01, -4.8D-02, -1.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.500882   1 C  s                45     -0.418300  10 C  s         
+     1     -0.163905   1 C  s                 2      0.154958   1 C  s         
+    40      0.136607  10 C  s                41     -0.128468  10 C  s         
+    13     -0.100699   2 C  py               23      0.099507   5 H  s         
+    12     -0.097820   2 C  px               19      0.092855   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.786862D-01
+              MO Center=  4.9D-01, -1.3D-01,  1.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.415296   6 C  s                45     -0.346803  10 C  s         
+     6     -0.225260   1 C  s                26      0.172609   6 C  s         
+    25     -0.163962   6 C  s                12      0.153208   2 C  px        
+    40      0.112990  10 C  s                41     -0.108179  10 C  s         
+    34      0.096651   7 H  s                13     -0.093553   2 C  py        
+
+ Vector    8  Occ=2.000000D+00  E=-5.194192D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.467693   2 C  s                30     -0.281413   6 C  s         
+    45     -0.192140  10 C  s                 6     -0.187254   1 C  s         
+    27     -0.179219   6 C  px                3      0.143972   1 C  px        
+    43     -0.141601  10 C  py               11      0.138211   2 C  s         
+    10     -0.134390   2 C  s                34     -0.125445   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.514859D-01
+              MO Center=  4.5D-01, -3.1D-01,  2.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.226592   6 C  py                3     -0.171184   1 C  px        
+    34     -0.156898   7 H  s                13      0.145666   2 C  py        
+    32      0.144346   6 C  py               12      0.135461   2 C  px        
+    36      0.134025   8 H  s                35     -0.125790   7 H  s         
+    42      0.125813  10 C  px               27      0.119437   6 C  px        
+
+ Vector   10  Occ=2.000000D+00  E=-4.442232D-01
+              MO Center=  1.6D-01, -1.8D-01,  1.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      0.195444   6 C  px                4      0.193952   1 C  py        
+    12     -0.176831   2 C  px               42     -0.177598  10 C  px        
+    23     -0.153700   5 H  s                51     -0.147072  12 H  s         
+     8      0.138572   1 C  py               30      0.131383   6 C  s         
+    43     -0.131903  10 C  py               46     -0.130708  10 C  px        
+
+ Vector   11  Occ=2.000000D+00  E=-4.336146D-01
+              MO Center= -4.7D-01,  2.6D-01, -3.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.224055  10 C  pz                5      0.182511   1 C  pz        
+    48      0.163239  10 C  pz               38     -0.161222   9 H  s         
+    39     -0.144973   9 H  s                 4      0.136911   1 C  py        
+     9      0.133321   1 C  pz               43      0.133622  10 C  py        
+    49      0.129829  11 H  s                21      0.128351   4 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.864738D-01
+              MO Center= -7.9D-01,  7.9D-02, -3.6D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.265705   1 C  pz                9      0.212293   1 C  pz        
+    44     -0.204561  10 C  pz               19     -0.184894   3 H  s         
+    20     -0.169602   3 H  s                48     -0.162939  10 C  pz        
+    38      0.159661   9 H  s                43     -0.153644  10 C  py        
+    21      0.150986   4 H  s                49     -0.142265  11 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.696269D-01
+              MO Center= -2.6D-01, -4.8D-01,  2.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.210538   1 C  py               23     -0.195487   5 H  s         
+    24     -0.183908   5 H  s                27     -0.179754   6 C  px        
+     8      0.170180   1 C  py               42      0.168891  10 C  px        
+     3     -0.149505   1 C  px                5     -0.144894   1 C  pz        
+    36     -0.139993   8 H  s                37     -0.137372   8 H  s         
+
+ Vector   14  Occ=2.000000D+00  E=-3.624487D-01
+              MO Center=  1.9D-01,  4.5D-01, -2.1D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.257027  10 C  px               12     -0.230084   2 C  px        
+    46      0.214810  10 C  px                3      0.177880   1 C  px        
+    51      0.168487  12 H  s                27      0.167019   6 C  px        
+    52      0.164166  12 H  s                50     -0.145269  11 H  s         
+    16     -0.143325   2 C  px                7      0.136695   1 C  px        
+
+ Vector   15  Occ=2.000000D+00  E=-3.338200D-01
+              MO Center=  2.9D-01, -2.1D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.242329   2 C  py               43     -0.214247  10 C  py        
+     3     -0.186447   1 C  px               17      0.167151   2 C  py        
+    47     -0.165371  10 C  py                4     -0.159351   1 C  py        
+    35      0.160008   7 H  s                44      0.157001  10 C  pz        
+    28     -0.150884   6 C  py               37     -0.148157   8 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.410015D-01
+              MO Center=  6.0D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.331833   6 C  pz               29      0.305442   6 C  pz        
+    18      0.278295   2 C  pz               14      0.268848   2 C  pz        
+    32      0.179973   6 C  py               28      0.168987   6 C  py        
+    13      0.144815   2 C  py               17      0.142205   2 C  py        
+    39      0.131603   9 H  s                20      0.128363   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.649950D-02
+              MO Center=  5.2D-01, -3.5D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.555374   6 C  pz               18      0.528762   2 C  pz        
+    14      0.324631   2 C  pz               20      0.324685   3 H  s         
+    32     -0.310723   6 C  py               17      0.304056   2 C  py        
+    39      0.299641   9 H  s                29     -0.293160   6 C  pz        
+    22     -0.215591   4 H  s                50     -0.201221  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.193135D-01
+              MO Center= -2.2D-01,  5.6D-02, -1.4D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.252891   1 C  s                45      1.221513  10 C  s         
+    52     -0.669040  12 H  s                22     -0.664731   4 H  s         
+    24     -0.654575   5 H  s                30      0.644880   6 C  s         
+    50     -0.639977  11 H  s                20     -0.629246   3 H  s         
+    39     -0.630525   9 H  s                37     -0.543370   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.572704D-01
+              MO Center= -7.7D-02,  2.2D-01, -1.3D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.863219  12 H  s                46     -0.802197  10 C  px        
+    24      0.752426   5 H  s                50     -0.695078  11 H  s         
+    22     -0.644187   4 H  s                39     -0.641899   9 H  s         
+    37      0.574771   8 H  s                20     -0.509352   3 H  s         
+     8      0.483772   1 C  py               31     -0.440461   6 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.679984D-01
+              MO Center=  5.0D-01, -5.6D-01,  4.4D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.049764   7 H  s                37     -0.877054   8 H  s         
+    32      0.680928   6 C  py               24      0.659663   5 H  s         
+     8      0.580937   1 C  py                6      0.467988   1 C  s         
+    45     -0.452574  10 C  s                22     -0.429312   4 H  s         
+    52     -0.427082  12 H  s                50      0.417745  11 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.838320D-01
+              MO Center= -6.6D-01,  5.9D-02, -2.9D-01, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.748956   1 C  s                45     -1.555850  10 C  s         
+    20     -0.838434   3 H  s                24     -0.841479   5 H  s         
+    39      0.783640   9 H  s                22     -0.755704   4 H  s         
+    50      0.723867  11 H  s                52      0.710020  12 H  s         
+     7     -0.288315   1 C  px               37      0.268619   8 H  s         
+
+ Vector   22  Occ=0.000000D+00  E= 1.900050D-01
+              MO Center=  3.4D-01, -1.8D-01, -1.1D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.278586   6 C  s                39      0.844234   9 H  s         
+    37     -0.825363   8 H  s                35     -0.760590   7 H  s         
+    45     -0.761410  10 C  s                20      0.599042   3 H  s         
+    22     -0.595917   4 H  s                52      0.549492  12 H  s         
+    50     -0.519341  11 H  s                48      0.511287  10 C  pz        
+
+ Vector   23  Occ=0.000000D+00  E= 2.003620D-01
+              MO Center= -1.2D-01, -2.5D-01,  2.0D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.282147   6 C  s                22      0.828539   4 H  s         
+    20     -0.812231   3 H  s                 9     -0.797235   1 C  pz        
+    35     -0.800174   7 H  s                37     -0.660030   8 H  s         
+    45     -0.648609  10 C  s                50      0.637982  11 H  s         
+    48     -0.519073  10 C  pz               52      0.518050  12 H  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.068051D-01
+              MO Center= -7.4D-01,  4.3D-01, -5.7D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.069638   9 H  s                50      1.058970  11 H  s         
+    20      0.978825   3 H  s                48     -0.833400  10 C  pz        
+    22     -0.814418   4 H  s                 9      0.758976   1 C  pz        
+    47     -0.572872  10 C  py                8      0.342681   1 C  py        
+    52      0.258966  12 H  s                45     -0.237406  10 C  s         
+
+ Vector   25  Occ=0.000000D+00  E= 2.351330D-01
+              MO Center=  2.2D-01, -1.1D-01,  1.8D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.042990  12 H  s                24      1.036620   5 H  s         
+    46      0.835396  10 C  px               35     -0.767340   7 H  s         
+    37      0.714496   8 H  s                 8      0.678763   1 C  py        
+    22     -0.619189   4 H  s                50      0.558903  11 H  s         
+    45      0.519702  10 C  s                32     -0.470871   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.530816D-01
+              MO Center= -2.5D-01, -3.0D-02, -9.5D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.861317   2 C  s                 6     -1.134639   1 C  s         
+    45     -1.050195  10 C  s                 7     -0.993724   1 C  px        
+    47      0.946345  10 C  py               30     -0.722429   6 C  s         
+    16     -0.607602   2 C  px                8     -0.529259   1 C  py        
+    48     -0.415236  10 C  pz               18     -0.359655   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.456242D-01
+              MO Center=  2.8D-01, -1.5D-01,  1.1D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.794994   2 C  py               16      1.316070   2 C  px        
+     7      1.285881   1 C  px               32     -1.187338   6 C  py        
+    45     -1.168450  10 C  s                37      1.140620   8 H  s         
+    47      1.133161  10 C  py                6      1.120465   1 C  s         
+    35     -1.087826   7 H  s                18     -0.784798   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.334573D-01
+              MO Center=  1.1D+00, -5.8D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.900656   6 C  s                16     -2.599177   2 C  px        
+    31     -2.420464   6 C  px               15     -2.321449   2 C  s         
+    17      1.243031   2 C  py               32      1.187061   6 C  py        
+    18     -1.164548   2 C  pz               33     -1.008154   6 C  pz        
+     8     -0.857610   1 C  py               46      0.814808  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.497647D-01
+              MO Center= -3.9D-01,  8.6D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.591105  10 C  px                8      0.563282   1 C  py        
+    42      0.459077  10 C  px                4     -0.445745   1 C  py        
+     9     -0.375074   1 C  pz               23      0.368387   5 H  s         
+    51      0.354537  12 H  s                47     -0.318781  10 C  py        
+    27     -0.310452   6 C  px               15     -0.286279   2 C  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.900749D-01
+              MO Center= -3.2D-01, -5.1D-01,  1.5D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.055809   1 C  px                3     -0.689705   1 C  px        
+    32     -0.589164   6 C  py               16      0.584550   2 C  px        
+    46     -0.450155  10 C  px               31     -0.405869   6 C  px        
+    48     -0.365297  10 C  pz                6      0.337454   1 C  s         
+    47      0.310822  10 C  py               27      0.302996   6 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.024272D-01
+              MO Center=  3.8D-01, -4.7D-02,  2.9D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.807692  10 C  py               29     -0.593867   6 C  pz        
+     9      0.570780   1 C  pz               33      0.529250   6 C  pz        
+    43     -0.448037  10 C  py               14     -0.387633   2 C  pz        
+    16     -0.368926   2 C  px               17      0.368420   2 C  py        
+    49     -0.282120  11 H  s                 5     -0.266835   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.155447D-01
+              MO Center=  1.6D-01,  2.0D-01, -2.9D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.701977  10 C  py               16      0.698090   2 C  px        
+    48      0.670434  10 C  pz               15     -0.614532   2 C  s         
+     8      0.609028   1 C  py                7      0.502881   1 C  px        
+    43      0.495486  10 C  py               44     -0.474474  10 C  pz        
+    30     -0.426351   6 C  s                18      0.421062   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.677384D-01
+              MO Center= -3.5D-01,  1.3D-01, -8.4D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.909235  10 C  pz                9     -0.798659   1 C  pz        
+     8     -0.573610   1 C  py               44     -0.564481  10 C  pz        
+    47      0.558516  10 C  py                5      0.480415   1 C  pz        
+    19     -0.346064   3 H  s                38      0.342729   9 H  s         
+     4      0.331317   1 C  py               21      0.307644   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.135078D-01
+              MO Center=  6.5D-01, -2.9D-01,  3.6D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.753505   6 C  pz               29     -0.665737   6 C  pz        
+    32      0.513474   6 C  py               17     -0.485311   2 C  py        
+    28     -0.456791   6 C  py               16      0.432143   2 C  px        
+    48     -0.401073  10 C  pz               30     -0.377190   6 C  s         
+    14      0.334028   2 C  pz                9     -0.291085   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.421327D-01
+              MO Center=  3.2D-01, -1.5D-01,  1.5D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.883315   2 C  py               16      0.700818   2 C  px        
+    47      0.693397  10 C  py               13     -0.646096   2 C  py        
+    48     -0.512012  10 C  pz                8      0.497255   1 C  py        
+    34      0.488464   7 H  s                 7      0.464152   1 C  px        
+    30     -0.383034   6 C  s                51     -0.356340  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.514605D-01
+              MO Center=  9.4D-01, -5.2D-01,  4.9D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.648232   1 C  px               36     -0.647919   8 H  s         
+    12     -0.561967   2 C  px               31      0.545568   6 C  px        
+    30      0.492111   6 C  s                34     -0.457973   7 H  s         
+    17      0.433855   2 C  py               27     -0.434722   6 C  px        
+    16      0.401603   2 C  px               46      0.365717  10 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.865226D-01
+              MO Center= -6.9D-02, -1.8D-01,  1.4D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.531334   2 C  pz               16      1.194014   2 C  px        
+    30     -1.060182   6 C  s                 9     -1.049973   1 C  pz        
+    46     -0.750196  10 C  px               45      0.735353  10 C  s         
+     6      0.642611   1 C  s                14     -0.599166   2 C  pz        
+    48     -0.494983  10 C  pz               20     -0.471256   3 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.349015D-01
+              MO Center= -1.7D-01, -1.1D-02, -9.1D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.203130   2 C  px                8      1.178913   1 C  py        
+    17     -1.055446   2 C  py               48      0.963673  10 C  pz        
+    30     -0.886581   6 C  s                46     -0.874059  10 C  px        
+     9      0.726811   1 C  pz               22     -0.712997   4 H  s         
+    50     -0.713640  11 H  s                47      0.708837  10 C  py        
+
+ Vector   39  Occ=0.000000D+00  E= 9.752074D-01
+              MO Center= -6.1D-01,  7.6D-02, -3.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.937882   2 C  px               30     -0.804827   6 C  s         
+    18      0.644186   2 C  pz                8      0.516349   1 C  py        
+    19      0.517721   3 H  s                17     -0.497486   2 C  py        
+    38      0.491128   9 H  s                20     -0.483811   3 H  s         
+    21      0.478935   4 H  s                49      0.462668  11 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.943270D-01
+              MO Center=  1.8D-01,  4.3D-03, -4.2D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.382829  10 C  px               17     -1.026901   2 C  py        
+    16     -0.883830   2 C  px               52     -0.857829  12 H  s         
+     8      0.810596   1 C  py                9     -0.769566   1 C  pz        
+     6     -0.762331   1 C  s                24      0.732039   5 H  s         
+    37     -0.700369   8 H  s                35      0.689337   7 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042650D+00
+              MO Center= -5.8D-01,  1.9D-02, -3.1D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.803248   3 H  s                18      0.693054   2 C  pz        
+    19     -0.618618   3 H  s                39      0.563691   9 H  s         
+    50     -0.562853  11 H  s                37     -0.505949   8 H  s         
+    21      0.501288   4 H  s                38     -0.503549   9 H  s         
+    49      0.494822  11 H  s                22     -0.466280   4 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.054822D+00
+              MO Center=  6.6D-01, -4.7D-01,  4.5D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.390799   6 C  py               35      1.239391   7 H  s         
+    37     -1.206764   8 H  s                31      0.848679   6 C  px        
+    46     -0.787797  10 C  px               22      0.746204   4 H  s         
+    28     -0.690382   6 C  py                8     -0.591169   1 C  py        
+    52      0.556840  12 H  s                33     -0.540213   6 C  pz        
+
+ Vector   43  Occ=0.000000D+00  E= 1.081850D+00
+              MO Center= -6.5D-01,  3.3D-01, -7.5D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.105978   9 H  s                20     -0.961943   3 H  s         
+    50     -0.809257  11 H  s                22      0.746100   4 H  s         
+    38     -0.716622   9 H  s                19      0.575317   3 H  s         
+     9     -0.516624   1 C  pz               48      0.508486  10 C  pz        
+    49      0.475318  11 H  s                44     -0.432673  10 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.088606D+00
+              MO Center= -3.4D-01, -2.3D-01,  1.8D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.827777   5 H  s                24     -0.630468   5 H  s         
+    51     -0.620384  12 H  s                32     -0.615093   6 C  py        
+    31     -0.504565   6 C  px               46      0.498524  10 C  px        
+    49      0.443976  11 H  s                17     -0.432401   2 C  py        
+    16     -0.423165   2 C  px               21     -0.416113   4 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.114501D+00
+              MO Center=  2.9D-01, -1.2D-01,  1.1D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.964022   5 H  s                52      0.840961  12 H  s         
+    51     -0.787016  12 H  s                23     -0.693838   5 H  s         
+    35     -0.623878   7 H  s                37     -0.600071   8 H  s         
+    31      0.590366   6 C  px               30      0.481452   6 C  s         
+     6     -0.455044   1 C  s                27     -0.391093   6 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.148349D+00
+              MO Center= -4.1D-01,  4.5D-01, -4.1D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.941895  10 C  py               52     -0.924145  12 H  s         
+    24      0.684618   5 H  s                 8      0.655282   1 C  py        
+    46      0.602679  10 C  px                6     -0.586549   1 C  s         
+    50     -0.578789  11 H  s                38      0.515678   9 H  s         
+    49      0.517652  11 H  s                39     -0.473640   9 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.165202D+00
+              MO Center=  1.0D-01, -2.6D-01,  2.3D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.693351   2 C  px               30     -1.632375   6 C  s         
+    31      1.403568   6 C  px               17     -1.359943   2 C  py        
+    18      1.216430   2 C  pz               45      0.793383  10 C  s         
+    35     -0.733467   7 H  s                 8      0.701996   1 C  py        
+    15      0.671656   2 C  s                37     -0.670684   8 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.427418D+00
+              MO Center=  4.9D-01, -3.3D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.318142   6 C  s                26     -1.258167   6 C  s         
+    11     -0.926373   2 C  s                15      0.889171   2 C  s         
+    16     -0.831387   2 C  px               37     -0.624266   8 H  s         
+    35     -0.596484   7 H  s                 2     -0.544356   1 C  s         
+    45      0.543742  10 C  s                41     -0.536792  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.513606D+00
+              MO Center=  6.5D-01, -4.4D-01,  3.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.085515   2 C  py               32     -2.254061   6 C  py        
+    16      2.227476   2 C  px               45     -1.550771  10 C  s         
+    31     -1.405640   6 C  px               18     -1.336965   2 C  pz        
+     6      1.309985   1 C  s                33      1.022193   6 C  pz        
+     7      0.832403   1 C  px               35     -0.808786   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.749155D+00
+              MO Center=  4.5D-01, -2.5D-01,  1.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.665498   6 C  s                 6     -2.111169   1 C  s         
+    16     -1.815618   2 C  px               45     -1.786518  10 C  s         
+    15     -1.711616   2 C  s                26     -1.293544   6 C  s         
+    41      0.970973  10 C  s                 2      0.956242   1 C  s         
+    31     -0.848121   6 C  px               32      0.700440   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.906948D+00
+              MO Center=  9.9D-02, -2.9D-02,  3.3D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.030404   2 C  s                45     -2.875128  10 C  s         
+     6     -2.406247   1 C  s                30     -2.284510   6 C  s         
+    11     -1.642317   2 C  s                41      1.015985  10 C  s         
+     2      0.844430   1 C  s                31      0.603013   6 C  px        
+     7     -0.570031   1 C  px               47      0.519102  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.040251D+00
+              MO Center= -5.7D-01,  1.0D-01, -2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.206281   1 C  s                45     -3.888803  10 C  s         
+    17      2.172016   2 C  py               16      1.636982   2 C  px        
+     2     -1.544354   1 C  s                41      1.449677  10 C  s         
+    18     -0.900655   2 C  pz               32     -0.823653   6 C  py        
+     7      0.779479   1 C  px               47      0.735207  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16295296 y =  -0.23438234 z =   0.10789753
+
+ moments of inertia (a.u.)
+ ------------------
+         211.257005669331         -22.611063967259         -22.394444127200
+         -22.611063967259         249.607709266467          76.204562132911
+         -22.394444127200          76.204562132911         340.968270739196
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.157013     -2.128047     -2.128047      4.099082
+     1   0 1 0      0.046845      3.546567      3.546567     -7.046289
+     1   0 0 1     -0.123746     -1.384741     -1.384741      2.645736
+
+     2   2 0 0    -19.104611    -71.355058    -71.355058    123.605504
+     2   1 1 0      0.308756     -6.967448     -6.967448     14.243653
+     2   1 0 1      0.081096     -6.806255     -6.806255     13.693605
+     2   0 2 0    -19.394505    -60.384809    -60.384809    101.375113
+     2   0 1 1     -0.662884     23.947485     23.947485    -48.557855
+     2   0 0 2    -20.482008    -31.173090    -31.173090     41.864171
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.257865  -1.549853   0.369210   -0.000223   0.000662  -0.000968
+   2 C       0.306468  -0.284987   0.267591   -0.001128   0.001047  -0.000089
+   3 H      -2.868686  -2.069827  -1.547755   -0.000427  -0.000051  -0.000177
+   4 H      -3.694278  -0.264047   1.130317   -0.000184  -0.000156  -0.001300
+   5 H      -2.201653  -3.260440   1.520580    0.000823   0.001320  -0.001102
+   6 C       2.419200  -1.314903   1.166144   -0.000589   0.000184  -0.002567
+   7 H       2.430118  -3.107130   2.153448   -0.000233   0.001774  -0.000709
+   8 H       4.222183  -0.369483   0.911128   -0.000854   0.000942  -0.002136
+   9 H       0.011830   1.564220  -3.192005    0.003403  -0.008829   0.004610
+  10 C       0.372843   2.135363  -1.234736   -0.000725   0.000497   0.001576
+  11 H      -1.062342   3.487223  -0.590631    0.001285   0.001753   0.003051
+  12 H       2.218032   3.059476  -1.148602   -0.001147   0.000857  -0.000188
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   3 energy=       -156.371317
+ string: running bead                     4
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     97.8
+   Time prior to 1st pass:     97.8
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3722828891 -2.76D+02  2.10D-04  1.13D-04    97.9
+ d= 0,ls=0.0,diis     2   -156.3723012190 -1.83D-05  9.34D-05  9.97D-06    97.9
+ d= 0,ls=0.0,diis     3   -156.3723009700  2.49D-07  5.92D-05  1.18D-05    98.0
+ d= 0,ls=0.0,diis     4   -156.3723024584 -1.49D-06  1.23D-05  7.79D-07    98.0
+ d= 0,ls=0.0,diis     5   -156.3723025629 -1.05D-07  2.16D-06  7.85D-09    98.0
+
+
+         Total DFT energy =     -156.372302562874
+      One electron energy =     -444.802501094410
+           Coulomb energy =      193.669157765127
+    Exchange-Corr. energy =      -24.592136650119
+ Nuclear repulsion energy =      119.353177416528
+
+ Numeric. integr. density =       31.999999511617
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012965D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.4D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985525   2 C  s                11      0.110010   2 C  s         
+    15     -0.095005   2 C  s                30      0.032946   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011307D+01
+              MO Center= -1.1D+00, -7.2D-01,  1.5D-01, r^2= 3.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.960851   1 C  s                40     -0.222618  10 C  s         
+     2      0.110213   1 C  s                 6     -0.094187   1 C  s         
+    45      0.029245  10 C  s                41     -0.027660  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011189D+01
+              MO Center=  1.3D-01,  1.0D+00, -6.2D-01, r^2= 3.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.960561  10 C  s                 1      0.221443   1 C  s         
+    41      0.109096  10 C  s                45     -0.089824  10 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010144D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985086   6 C  s                26      0.106433   6 C  s         
+    30     -0.080845   6 C  s                15      0.025148   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.035113D-01
+              MO Center=  1.1D-01, -1.3D-01,  6.2D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.333244   2 C  s                45      0.240718  10 C  s         
+     6      0.239387   1 C  s                30      0.197007   6 C  s         
+    11      0.171292   2 C  s                10     -0.161937   2 C  s         
+    26      0.112660   6 C  s                25     -0.102008   6 C  s         
+    40     -0.100897  10 C  s                41      0.100330  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.903655D-01
+              MO Center= -5.3D-01, -2.1D-03, -1.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.492449   1 C  s                45     -0.427615  10 C  s         
+     1     -0.161320   1 C  s                 2      0.152556   1 C  s         
+    40      0.139882  10 C  s                41     -0.131774  10 C  s         
+    13     -0.100770   2 C  py               23      0.097836   5 H  s         
+    12     -0.094845   2 C  px               19      0.091632   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.785778D-01
+              MO Center=  4.7D-01, -1.5D-01,  1.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.415700   6 C  s                45     -0.339812  10 C  s         
+     6     -0.237245   1 C  s                26      0.172446   6 C  s         
+    25     -0.163634   6 C  s                12      0.154128   2 C  px        
+    40      0.110769  10 C  s                41     -0.106133  10 C  s         
+    34      0.095506   7 H  s                15      0.093111   2 C  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.201697D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.465474   2 C  s                30     -0.283090   6 C  s         
+     6     -0.188369   1 C  s                45     -0.185922  10 C  s         
+    27     -0.178891   6 C  px                3      0.141567   1 C  px        
+    43     -0.139962  10 C  py               11      0.138574   2 C  s         
+    10     -0.134516   2 C  s                34     -0.127712   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.510941D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.224291   6 C  py                3     -0.174331   1 C  px        
+    34     -0.152930   7 H  s                13      0.151933   2 C  py        
+    32      0.144355   6 C  py               36      0.135114   8 H  s         
+    12      0.132045   2 C  px               42      0.128082  10 C  px        
+    27      0.123610   6 C  px               35     -0.122993   7 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.439334D-01
+              MO Center=  1.4D-01, -2.0D-01,  1.3D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.197528   1 C  py               27      0.194134   6 C  px        
+    12     -0.177908   2 C  px               42     -0.177505  10 C  px        
+    23     -0.156184   5 H  s                51     -0.144976  12 H  s         
+     8      0.141565   1 C  py               46     -0.130609  10 C  px        
+    43     -0.126779  10 C  py               30      0.125987   6 C  s         
+
+ Vector   11  Occ=2.000000D+00  E=-4.311728D-01
+              MO Center= -5.3D-01,  2.1D-01, -3.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.213339  10 C  pz                5      0.199866   1 C  pz        
+    48      0.157034  10 C  pz               38     -0.150592   9 H  s         
+     9      0.146242   1 C  pz               19     -0.136961   3 H  s         
+    39     -0.137424   9 H  s                 4      0.134019   1 C  py        
+    43      0.132942  10 C  py               14      0.130909   2 C  pz        
+
+ Vector   12  Occ=2.000000D+00  E=-3.850156D-01
+              MO Center= -7.4D-01,  1.8D-01, -4.0D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.251320   1 C  pz               44     -0.221187  10 C  pz        
+     9      0.200865   1 C  pz               19     -0.175104   3 H  s         
+    48     -0.175806  10 C  pz               38      0.169912   9 H  s         
+    20     -0.159376   3 H  s                43     -0.155392  10 C  py        
+    39      0.152544   9 H  s                21      0.151634   4 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.693126D-01
+              MO Center= -1.0D-01, -2.6D-01,  1.5D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.215592  10 C  px                4      0.206209   1 C  py        
+    23     -0.185358   5 H  s                24     -0.175106   5 H  s         
+    46      0.167608  10 C  px                8      0.164276   1 C  py        
+    51      0.153858  12 H  s                27     -0.145530   6 C  px        
+    52      0.144978  12 H  s                 5     -0.136901   1 C  pz        
+
+ Vector   14  Occ=2.000000D+00  E=-3.647090D-01
+              MO Center=  6.0D-02,  2.2D-01, -1.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.232275   2 C  px               42     -0.218076  10 C  px        
+     3     -0.191293   1 C  px               27     -0.191588   6 C  px        
+    46     -0.184086  10 C  px                7     -0.147131   1 C  px        
+    16      0.145263   2 C  px               50      0.136775  11 H  s         
+    51     -0.136158  12 H  s                52     -0.130280  12 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.336512D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.232083   2 C  py               43     -0.213078  10 C  py        
+     3     -0.197105   1 C  px               47     -0.165829  10 C  py        
+    17      0.159942   2 C  py                4     -0.157507   1 C  py        
+    35      0.154936   7 H  s                37     -0.152937   8 H  s         
+     7     -0.151332   1 C  px               12      0.151888   2 C  px        
+
+ Vector   16  Occ=2.000000D+00  E=-2.411902D-01
+              MO Center=  6.0D-01, -3.7D-01,  3.1D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.333363   6 C  pz               29      0.306798   6 C  pz        
+    18      0.274075   2 C  pz               14      0.264805   2 C  pz        
+    32      0.176705   6 C  py               28      0.165100   6 C  py        
+    13      0.152376   2 C  py               17      0.148400   2 C  py        
+    39      0.129778   9 H  s                20      0.128409   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.542029D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.8D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.557734   6 C  pz               18      0.521637   2 C  pz        
+    14      0.322192   2 C  pz               17      0.309858   2 C  py        
+    20      0.305784   3 H  s                32     -0.302183   6 C  py        
+    39      0.302200   9 H  s                29     -0.295853   6 C  pz        
+    22     -0.221712   4 H  s                50     -0.206135  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.197573D-01
+              MO Center= -2.0D-01,  5.3D-02, -1.2D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.253429   1 C  s                45      1.223272  10 C  s         
+    52     -0.686554  12 H  s                24     -0.663570   5 H  s         
+    22     -0.657592   4 H  s                30      0.651582   6 C  s         
+    50     -0.639145  11 H  s                20     -0.626473   3 H  s         
+    39     -0.613385   9 H  s                37     -0.548907   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.582383D-01
+              MO Center= -8.7D-02,  2.5D-01, -1.5D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.859785  12 H  s                46      0.809396  10 C  px        
+    24     -0.720621   5 H  s                50      0.712413  11 H  s         
+    22      0.663001   4 H  s                39      0.641683   9 H  s         
+    37     -0.597176   8 H  s                20      0.532775   3 H  s         
+     8     -0.478593   1 C  py               31      0.451901   6 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.669164D-01
+              MO Center=  4.6D-01, -5.9D-01,  4.3D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.067627   7 H  s                37     -0.838016   8 H  s         
+    32      0.680951   6 C  py               24      0.622640   5 H  s         
+     8      0.554819   1 C  py                6      0.536702   1 C  s         
+    45     -0.522832  10 C  s                22     -0.447752   4 H  s         
+    20     -0.404677   3 H  s                50      0.403716  11 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.837757D-01
+              MO Center= -6.2D-01,  2.7D-02, -2.8D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.716144   1 C  s                45     -1.547925  10 C  s         
+    24     -0.902918   5 H  s                20     -0.823322   3 H  s         
+    39      0.773491   9 H  s                50      0.718597  11 H  s         
+    52      0.719213  12 H  s                22     -0.695212   4 H  s         
+    37      0.307866   8 H  s                 7     -0.283063   1 C  px        
+
+ Vector   22  Occ=0.000000D+00  E= 1.897840D-01
+              MO Center=  4.9D-01, -2.4D-01, -3.5D-02, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.380012   6 C  s                37     -0.868647   8 H  s         
+    45     -0.846825  10 C  s                35     -0.823996   7 H  s         
+    39      0.803515   9 H  s                52      0.600382  12 H  s         
+    22     -0.559608   4 H  s                20      0.531903   3 H  s         
+    24      0.520513   5 H  s                 8      0.465425   1 C  py        
+
+ Vector   23  Occ=0.000000D+00  E= 2.002936D-01
+              MO Center= -3.6D-01, -3.0D-01,  1.4D-01, r^2= 5.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.152969   6 C  s                20     -0.926302   3 H  s         
+    22      0.887545   4 H  s                 9     -0.881087   1 C  pz        
+    35     -0.730224   7 H  s                50      0.630514  11 H  s         
+    37     -0.571068   8 H  s                45     -0.543670  10 C  s         
+    48     -0.511425  10 C  pz               24      0.456773   5 H  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.056459D-01
+              MO Center= -6.8D-01,  5.4D-01, -5.8D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50     -1.107364  11 H  s                39      1.090126   9 H  s         
+    20     -0.889646   3 H  s                48      0.851345  10 C  pz        
+    22      0.803951   4 H  s                 9     -0.683554   1 C  pz        
+    47      0.602956  10 C  py                8     -0.366844   1 C  py        
+    30     -0.278821   6 C  s                35      0.248786   7 H  s         
+
+ Vector   25  Occ=0.000000D+00  E= 2.347637D-01
+              MO Center=  2.4D-01, -4.8D-02,  1.3D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.076659  12 H  s                24      1.011496   5 H  s         
+    46      0.853657  10 C  px               37      0.742896   8 H  s         
+    35     -0.707999   7 H  s                 8      0.667308   1 C  py        
+    22     -0.619555   4 H  s                50      0.539254  11 H  s         
+    32     -0.461360   6 C  py               45      0.454590  10 C  s         
+
+ Vector   26  Occ=0.000000D+00  E= 2.502112D-01
+              MO Center= -2.5D-01, -2.2D-02, -9.2D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.839929   2 C  s                 6     -1.153401   1 C  s         
+    45     -1.020260  10 C  s                 7     -0.977897   1 C  px        
+    47      0.914370  10 C  py               30     -0.700742   6 C  s         
+    16     -0.606812   2 C  px                8     -0.534584   1 C  py        
+    48     -0.463559  10 C  pz               18     -0.352142   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.448576D-01
+              MO Center=  2.7D-01, -1.8D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.791011   2 C  py                7      1.288154   1 C  px        
+    16      1.276040   2 C  px               32     -1.159769   6 C  py        
+    37      1.129171   8 H  s                 6      1.113534   1 C  s         
+    45     -1.118855  10 C  s                47      1.117477  10 C  py        
+    35     -1.079122   7 H  s                18     -0.789095   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.336448D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.872257   6 C  s                16     -2.590903   2 C  px        
+    31     -2.397055   6 C  px               15     -2.316945   2 C  s         
+    17      1.208894   2 C  py               32      1.196865   6 C  py        
+    18     -1.180713   2 C  pz               33     -1.043222   6 C  pz        
+     8     -0.856893   1 C  py               46      0.809487  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.493321D-01
+              MO Center= -3.7D-01,  7.9D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.600964  10 C  px                8      0.562110   1 C  py        
+    42      0.460984  10 C  px                4     -0.441017   1 C  py        
+     9     -0.378188   1 C  pz               23      0.370142   5 H  s         
+    51      0.353592  12 H  s                27     -0.316560   6 C  px        
+    47     -0.289413  10 C  py                5      0.272738   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.907501D-01
+              MO Center= -2.6D-01, -4.4D-01,  1.3D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.034042   1 C  px                3     -0.671479   1 C  px        
+    32     -0.610508   6 C  py               16      0.527887   2 C  px        
+    46     -0.451800  10 C  px               47      0.409556  10 C  py        
+    31     -0.401904   6 C  px               48     -0.372851  10 C  pz        
+     6      0.311781   1 C  s                34     -0.305427   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.006932D-01
+              MO Center=  3.3D-01, -7.9D-02,  3.4D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.768705  10 C  py               29     -0.582046   6 C  pz        
+     9      0.565904   1 C  pz               33      0.499963   6 C  pz        
+    43     -0.437072  10 C  py               16     -0.416249   2 C  px        
+    14     -0.390245   2 C  pz               17      0.339972   2 C  py        
+    15      0.296595   2 C  s                49     -0.272771  11 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.129013D-01
+              MO Center=  1.4D-01,  2.0D-01, -3.0D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.714532  10 C  py               16      0.689759   2 C  px        
+    48      0.691247  10 C  pz               15     -0.654113   2 C  s         
+     8      0.604900   1 C  py                7      0.504800   1 C  px        
+    43      0.489853  10 C  py               44     -0.468160  10 C  pz        
+    18      0.437033   2 C  pz               30     -0.419150   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.675677D-01
+              MO Center= -3.8D-01,  1.1D-01, -8.4D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.888772  10 C  pz                9      0.847951   1 C  pz        
+     8      0.562429   1 C  py               44      0.542200  10 C  pz        
+    47     -0.513211  10 C  py                5     -0.500317   1 C  pz        
+    19      0.344437   3 H  s                38     -0.344504   9 H  s         
+     4     -0.337590   1 C  py               21     -0.304752   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.117420D-01
+              MO Center=  6.8D-01, -3.5D-01,  3.9D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.797731   6 C  pz               29     -0.704227   6 C  pz        
+    32      0.496039   6 C  py               28     -0.441837   6 C  py        
+    17     -0.404890   2 C  py               16      0.359938   2 C  px        
+    14      0.346924   2 C  pz               48     -0.332285  10 C  pz        
+    18     -0.297527   2 C  pz                9     -0.275500   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.402372D-01
+              MO Center=  2.1D-01, -2.0D-01,  1.5D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.993010   2 C  py               47      0.751956  10 C  py        
+    13     -0.648432   2 C  py               16      0.593919   2 C  px        
+     7      0.571011   1 C  px               48     -0.512211  10 C  pz        
+    34      0.475570   7 H  s                 8      0.466483   1 C  py        
+    18     -0.365978   2 C  pz               23      0.362322   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.506659D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.3D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.657749   8 H  s                31      0.612488   6 C  px        
+     7      0.609102   1 C  px               12     -0.536951   2 C  px        
+    34     -0.498191   7 H  s                30      0.488596   6 C  s         
+    27     -0.455165   6 C  px               46      0.363274  10 C  px        
+    16      0.360616   2 C  px               17      0.340170   2 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.926404D-01
+              MO Center= -5.7D-02, -5.3D-02,  7.0D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.472531   2 C  pz               16      1.342164   2 C  px        
+    30     -1.152851   6 C  s                 9     -1.049680   1 C  pz        
+    46     -0.800430  10 C  px               45      0.713760  10 C  s         
+     6      0.697723   1 C  s                48     -0.654829  10 C  pz        
+    14     -0.551431   2 C  pz               24      0.495882   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.353424D-01
+              MO Center= -1.5D-01,  1.2D-03, -1.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.179417   2 C  px                8      1.138523   1 C  py        
+    17     -1.002173   2 C  py               48      0.951203  10 C  pz        
+    46     -0.889821  10 C  px               30     -0.843211   6 C  s         
+     9      0.756982   1 C  pz               50     -0.712397  11 H  s         
+    47      0.708397  10 C  py               22     -0.702000   4 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.737011D-01
+              MO Center= -5.7D-01,  1.3D-01, -3.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.956626   2 C  px               30     -0.798472   6 C  s         
+    18      0.600323   2 C  pz                8      0.504721   1 C  py        
+    19      0.500422   3 H  s                38      0.494611   9 H  s         
+    17     -0.492032   2 C  py               21      0.481008   4 H  s         
+    49      0.474150  11 H  s                46     -0.459570  10 C  px        
+
+ Vector   40  Occ=0.000000D+00  E= 9.941045D-01
+              MO Center=  1.6D-01, -7.8D-02, -9.6D-04, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.332913  10 C  px               17     -1.037544   2 C  py        
+     8      0.862258   1 C  py               16     -0.830739   2 C  px        
+    52     -0.809746  12 H  s                 9     -0.759358   1 C  pz        
+    24      0.752838   5 H  s                 6     -0.735899   1 C  s         
+    35      0.713973   7 H  s                37     -0.704277   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042465D+00
+              MO Center= -5.7D-01,  1.1D-01, -3.6D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.764111   3 H  s                18      0.690466   2 C  pz        
+    39      0.610417   9 H  s                50     -0.604283  11 H  s         
+    19     -0.596613   3 H  s                38     -0.546809   9 H  s         
+    49      0.511811  11 H  s                21      0.493354   4 H  s         
+    22     -0.462437   4 H  s                37     -0.449747   8 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.053120D+00
+              MO Center=  7.0D-01, -4.8D-01,  4.5D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.410291   6 C  py               35      1.257033   7 H  s         
+    37     -1.199203   8 H  s                31      0.829627   6 C  px        
+    46     -0.784866  10 C  px               22      0.705415   4 H  s         
+    28     -0.703702   6 C  py                8     -0.591619   1 C  py        
+    33     -0.546552   6 C  pz               52      0.543425  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.079539D+00
+              MO Center= -8.0D-01,  2.9D-01, -7.1D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.062462   9 H  s                20      1.008126   3 H  s         
+    50      0.851082  11 H  s                22     -0.810289   4 H  s         
+    38      0.676457   9 H  s                19     -0.608444   3 H  s         
+     9      0.564437   1 C  pz               48     -0.524484  10 C  pz        
+    49     -0.499347  11 H  s                21      0.467326   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.088459D+00
+              MO Center= -2.4D-01, -2.3D-01,  1.7D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.831159   5 H  s                51     -0.665841  12 H  s         
+    24     -0.646436   5 H  s                32     -0.612459   6 C  py        
+    31     -0.497361   6 C  px               46      0.468764  10 C  px        
+    17     -0.452021   2 C  py               52      0.438771  12 H  s         
+    16     -0.434922   2 C  px                7     -0.407240   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.112417D+00
+              MO Center=  3.8D-01, -9.3D-02,  1.2D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.922957   5 H  s                52      0.905845  12 H  s         
+    51     -0.801484  12 H  s                23     -0.685376   5 H  s         
+    31      0.668705   6 C  px               37     -0.659389   8 H  s         
+    35     -0.615545   7 H  s                27     -0.415374   6 C  px        
+    30      0.417007   6 C  s                 6     -0.409471   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.148124D+00
+              MO Center= -5.8D-01,  3.9D-01, -4.0D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.888135  12 H  s                47      0.856180  10 C  py        
+     8      0.749125   1 C  py               24      0.722898   5 H  s         
+    46      0.612780  10 C  px                6     -0.553435   1 C  s         
+    50     -0.551943  11 H  s                45      0.547986  10 C  s         
+    49      0.509950  11 H  s                38      0.485486   9 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.166153D+00
+              MO Center=  1.6D-01, -2.0D-01,  2.0D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.720232   2 C  px               30     -1.650188   6 C  s         
+    31      1.385436   6 C  px               17     -1.373179   2 C  py        
+    18      1.264947   2 C  pz               45      0.728078  10 C  s         
+    35     -0.714670   7 H  s                15      0.702625   2 C  s         
+    37     -0.689622   8 H  s                32     -0.673034   6 C  py        
+
+ Vector   48  Occ=0.000000D+00  E= 1.425684D+00
+              MO Center=  4.9D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.305205   6 C  s                26     -1.254409   6 C  s         
+    11     -0.927695   2 C  s                15      0.893204   2 C  s         
+    16     -0.818434   2 C  px               37     -0.619739   8 H  s         
+    35     -0.591577   7 H  s                 2     -0.539756   1 C  s         
+    41     -0.541655  10 C  s                45      0.536276  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.509293D+00
+              MO Center=  6.3D-01, -4.3D-01,  4.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.073561   2 C  py               32     -2.234903   6 C  py        
+    16      2.204815   2 C  px               45     -1.488350  10 C  s         
+    31     -1.376774   6 C  px               18     -1.321325   2 C  pz        
+     6      1.314235   1 C  s                33      0.997302   6 C  pz        
+     7      0.839182   1 C  px               35     -0.789299   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.744824D+00
+              MO Center=  4.6D-01, -2.4D-01,  1.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.686820   6 C  s                 6     -2.031725   1 C  s         
+    45     -1.816995  10 C  s                16     -1.785310   2 C  px        
+    15     -1.754601   2 C  s                26     -1.300630   6 C  s         
+    41      0.972097  10 C  s                 2      0.933003   1 C  s         
+    31     -0.862791   6 C  px               11      0.707298   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.909270D+00
+              MO Center=  6.6D-02, -5.0D-02,  3.3D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.963247   2 C  s                45     -2.809966  10 C  s         
+     6     -2.525669   1 C  s                30     -2.208015   6 C  s         
+    11     -1.632582   2 C  s                41      0.993930  10 C  s         
+     2      0.894484   1 C  s                 7     -0.587970   1 C  px        
+    31      0.570094   6 C  px               52      0.494063  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.035721D+00
+              MO Center= -5.6D-01,  1.2D-01, -2.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.146142   1 C  s                45     -3.907861  10 C  s         
+    17      2.155233   2 C  py               16      1.618790   2 C  px        
+     2     -1.533179   1 C  s                41      1.456997  10 C  s         
+    18     -0.914701   2 C  pz               32     -0.847879   6 C  py        
+     7      0.764793   1 C  px               47      0.707277  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16214424 y =  -0.23233210 z =   0.10842734
+
+ moments of inertia (a.u.)
+ ------------------
+         213.737201631868         -22.310381235405         -23.174604027324
+         -22.310381235405         250.951203027294          77.686847075568
+         -23.174604027324          77.686847075568         341.982906795897
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.155228     -2.113108     -2.113108      4.070988
+     1   0 1 0      0.049923      3.495640      3.495640     -6.941358
+     1   0 0 1     -0.129258     -1.388638     -1.388638      2.648018
+
+     2   2 0 0    -19.100208    -71.347982    -71.347982    123.595756
+     2   1 1 0      0.257771     -6.865719     -6.865719     13.989208
+     2   1 0 1      0.111311     -7.045884     -7.045884     14.203080
+     2   0 2 0    -19.361536    -60.745921    -60.745921    102.130307
+     2   0 1 1     -0.743846     24.408677     24.408677    -49.561200
+     2   0 0 2    -20.475280    -31.601872    -31.601872     42.728464
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.258138  -1.550906   0.372311   -0.000912   0.000230   0.000021
+   2 C       0.309491  -0.289560   0.259709   -0.001175   0.000647   0.000842
+   3 H      -2.855796  -2.047745  -1.552033    0.001035   0.000842   0.000213
+   4 H      -3.691734  -0.263163   1.138312   -0.000540   0.000031  -0.001134
+   5 H      -2.211042  -3.271440   1.512542    0.000421   0.000587  -0.000638
+   6 C       2.416754  -1.315954   1.190081   -0.000507  -0.000082   0.000352
+   7 H       2.445422  -3.126890   2.156795    0.001453  -0.001058  -0.000434
+   8 H       4.225338  -0.377375   0.936701   -0.000326   0.000666  -0.001945
+   9 H      -0.020479   1.669565  -3.228683    0.001478  -0.003535   0.002336
+  10 C       0.369679   2.143584  -1.249289   -0.000733   0.000319   0.000242
+  11 H      -1.065419   3.493301  -0.603787    0.000802   0.001155   0.000097
+  12 H       2.217980   3.059410  -1.148703   -0.000995   0.000199   0.000048
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   4 energy=       -156.372303
+ string: running bead                     5
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     98.3
+   Time prior to 1st pass:     98.3
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3725744150 -2.76D+02  2.62D-04  1.60D-04    98.4
+ d= 0,ls=0.0,diis     2   -156.3725989211 -2.45D-05  9.84D-05  1.09D-05    98.4
+ d= 0,ls=0.0,diis     3   -156.3725982403  6.81D-07  6.58D-05  1.60D-05    98.4
+ d= 0,ls=0.0,diis     4   -156.3726002838 -2.04D-06  1.26D-05  7.82D-07    98.5
+ d= 0,ls=0.0,diis     5   -156.3726003878 -1.04D-07  2.57D-06  1.37D-08    98.5
+
+
+         Total DFT energy =     -156.372600387780
+      One electron energy =     -444.517560035846
+           Coulomb energy =      193.523763719728
+    Exchange-Corr. energy =      -24.587601000725
+ Nuclear repulsion energy =      119.208796929063
+
+ Numeric. integr. density =       31.999994981207
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.013034D+01
+              MO Center=  1.6D-01, -1.6D-01,  1.3D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985542   2 C  s                11      0.109952   2 C  s         
+    15     -0.094681   2 C  s                30      0.032819   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011309D+01
+              MO Center= -1.0D+00, -5.6D-01,  8.1D-02, r^2= 7.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.918471   1 C  s                40     -0.359846  10 C  s         
+     2      0.105682   1 C  s                 6     -0.091097   1 C  s         
+    41     -0.043179  10 C  s                45      0.041791  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011233D+01
+              MO Center=  8.9D-03,  8.7D-01, -5.6D-01, r^2= 7.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.918010  10 C  s                 1      0.358734   1 C  s         
+    41      0.103886  10 C  s                45     -0.084516  10 C  s         
+     2      0.038835   1 C  s                 6     -0.027316   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010221D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985063   6 C  s                26      0.106395   6 C  s         
+    30     -0.080698   6 C  s                15      0.025100   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.026879D-01
+              MO Center=  1.1D-01, -1.3D-01,  6.1D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.332942   2 C  s                 6      0.241308   1 C  s         
+    45      0.239426  10 C  s                30      0.197877   6 C  s         
+    11      0.171303   2 C  s                10     -0.161781   2 C  s         
+    26      0.112798   6 C  s                25     -0.102167   6 C  s         
+     1     -0.099782   1 C  s                40     -0.100266  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.900920D-01
+              MO Center= -5.1D-01,  2.5D-02, -1.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.487263   1 C  s                45     -0.433596  10 C  s         
+     1     -0.159683   1 C  s                 2      0.151013   1 C  s         
+    40      0.141944  10 C  s                41     -0.133835  10 C  s         
+    13     -0.101369   2 C  py               23      0.096921   5 H  s         
+    12     -0.092353   2 C  px               19      0.090666   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.785179D-01
+              MO Center=  4.6D-01, -1.6D-01,  1.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.416003   6 C  s                45     -0.333829  10 C  s         
+     6     -0.245624   1 C  s                26      0.172452   6 C  s         
+    25     -0.163554   6 C  s                12      0.155202   2 C  px        
+    40      0.108873  10 C  s                41     -0.104384  10 C  s         
+    34      0.094970   7 H  s                15      0.093390   2 C  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.202804D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.464695   2 C  s                30     -0.283680   6 C  s         
+     6     -0.188679   1 C  s                45     -0.183545  10 C  s         
+    27     -0.178544   6 C  px                3      0.140495   1 C  px        
+    11      0.138740   2 C  s                43     -0.139345  10 C  py        
+    10     -0.134587   2 C  s                34     -0.128292   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.510105D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.221739   6 C  py                3     -0.174959   1 C  px        
+    13      0.154647   2 C  py               34     -0.150395   7 H  s         
+    32      0.143373   6 C  py               36      0.136326   8 H  s         
+    12      0.128479   2 C  px               42      0.128300  10 C  px        
+    27      0.127324   6 C  px               35     -0.121207   7 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.436990D-01
+              MO Center=  1.3D-01, -2.1D-01,  1.3D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.198603   1 C  py               27      0.192026   6 C  px        
+    12     -0.179678   2 C  px               42     -0.179089  10 C  px        
+    23     -0.156904   5 H  s                51     -0.144844  12 H  s         
+     8      0.142436   1 C  py               46     -0.131755  10 C  px        
+    30      0.124837   6 C  s                 5     -0.122868   1 C  pz        
+
+ Vector   11  Occ=2.000000D+00  E=-4.301741D-01
+              MO Center= -5.6D-01,  1.8D-01, -3.1D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.209152  10 C  pz                5      0.207156   1 C  pz        
+    48      0.154513  10 C  pz                9      0.151813   1 C  pz        
+    38     -0.144700   9 H  s                19     -0.140773   3 H  s         
+     4      0.133044   1 C  py               14      0.132487   2 C  pz        
+    21      0.132584   4 H  s                39     -0.132989   9 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.843477D-01
+              MO Center= -7.2D-01,  2.3D-01, -4.2D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.243355   1 C  pz               44     -0.229926  10 C  pz        
+     9      0.194526   1 C  pz               48     -0.182872  10 C  pz        
+    38      0.172982   9 H  s                19     -0.169108   3 H  s         
+    39      0.157091   9 H  s                20     -0.153343   3 H  s         
+    21      0.153594   4 H  s                43     -0.153198  10 C  py        
+
+ Vector   13  Occ=2.000000D+00  E=-3.694381D-01
+              MO Center=  3.7D-02, -8.5D-02,  7.0D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.244000  10 C  px                4      0.197495   1 C  py        
+    46      0.191615  10 C  px               23     -0.172860   5 H  s         
+    51      0.172062  12 H  s                24     -0.163360   5 H  s         
+    52      0.161926  12 H  s                 8      0.155612   1 C  py        
+    28     -0.151931   6 C  py                5     -0.126035   1 C  pz        
+
+ Vector   14  Occ=2.000000D+00  E=-3.654075D-01
+              MO Center= -6.2D-02,  1.9D-02, -2.8D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.231372   2 C  px               27     -0.207524   6 C  px        
+     3     -0.201018   1 C  px               42     -0.184435  10 C  px        
+    46     -0.157520  10 C  px                7     -0.154815   1 C  px        
+    16      0.145136   2 C  px               50      0.124661  11 H  s         
+    31     -0.114286   6 C  px               22      0.112839   4 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.334770D-01
+              MO Center=  2.8D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.228082   2 C  py               43     -0.214179  10 C  py        
+     3     -0.201551   1 C  px               47     -0.167398  10 C  py        
+    12      0.156939   2 C  px               17      0.157257   2 C  py        
+     4     -0.155386   1 C  py                7     -0.154941   1 C  px        
+    37     -0.154178   8 H  s                35      0.152855   7 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.413328D-01
+              MO Center=  5.9D-01, -3.7D-01,  3.1D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.332477   6 C  pz               29      0.306074   6 C  pz        
+    18      0.271168   2 C  pz               14      0.262817   2 C  pz        
+    32      0.177555   6 C  py               28      0.165216   6 C  py        
+    13      0.156009   2 C  py               17      0.152073   2 C  py        
+    20      0.127873   3 H  s                39      0.128504   9 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.504588D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.8D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.556866   6 C  pz               18      0.519075   2 C  pz        
+    14      0.320635   2 C  pz               17      0.313042   2 C  py        
+    32     -0.301750   6 C  py               39      0.297929   9 H  s         
+    29     -0.296432   6 C  pz               20      0.293401   3 H  s         
+    22     -0.228863   4 H  s                50     -0.214622  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.197290D-01
+              MO Center= -1.9D-01,  4.8D-02, -1.1D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.248966   1 C  s                45      1.223012  10 C  s         
+    52     -0.693768  12 H  s                24     -0.667948   5 H  s         
+    30      0.658042   6 C  s                22     -0.650288   4 H  s         
+    50     -0.635504  11 H  s                20     -0.623628   3 H  s         
+    39     -0.607157   9 H  s                37     -0.550737   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.583141D-01
+              MO Center= -8.5D-02,  2.6D-01, -1.7D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.852533  12 H  s                46      0.815566  10 C  px        
+    50      0.716761  11 H  s                24     -0.701867   5 H  s         
+    22      0.659178   4 H  s                39      0.653554   9 H  s         
+    37     -0.609323   8 H  s                20      0.551690   3 H  s         
+     8     -0.472795   1 C  py               31      0.458516   6 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.662242D-01
+              MO Center=  4.5D-01, -6.1D-01,  4.2D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.069761   7 H  s                37     -0.827586   8 H  s         
+    32      0.680340   6 C  py               24      0.614118   5 H  s         
+     6      0.556401   1 C  s                 8      0.546776   1 C  py        
+    45     -0.541011  10 C  s                22     -0.450090   4 H  s         
+    20     -0.434823   3 H  s                50      0.373325  11 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.836620D-01
+              MO Center= -6.1D-01,  3.3D-02, -2.7D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.699697   1 C  s                45     -1.555313  10 C  s         
+    24     -0.914428   5 H  s                20     -0.804917   3 H  s         
+    39      0.775380   9 H  s                52      0.728447  12 H  s         
+    50      0.715947  11 H  s                22     -0.689797   4 H  s         
+    37      0.308618   8 H  s                 7     -0.285940   1 C  px        
+
+ Vector   22  Occ=0.000000D+00  E= 1.903437D-01
+              MO Center=  5.6D-01, -3.0D-01,  2.7D-02, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.441839   6 C  s                37     -0.883122   8 H  s         
+    35     -0.864834   7 H  s                45     -0.852818  10 C  s         
+    39      0.755539   9 H  s                52      0.623038  12 H  s         
+    24      0.554749   5 H  s                22     -0.528224   4 H  s         
+    20      0.502401   3 H  s                 6     -0.475115   1 C  s         
+
+ Vector   23  Occ=0.000000D+00  E= 1.996762D-01
+              MO Center= -4.2D-01, -2.3D-01,  8.9D-02, r^2= 5.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.082009   6 C  s                20     -0.936881   3 H  s         
+     9     -0.887659   1 C  pz               22      0.888737   4 H  s         
+    35     -0.688261   7 H  s                50      0.678590  11 H  s         
+    48     -0.550642  10 C  pz               37     -0.533385   8 H  s         
+    39     -0.504340   9 H  s                45     -0.505212  10 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.049696D-01
+              MO Center= -7.2D-01,  5.5D-01, -5.7D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50     -1.106366  11 H  s                39      1.076340   9 H  s         
+    20     -0.883564   3 H  s                22      0.843094   4 H  s         
+    48      0.844392  10 C  pz                9     -0.684193   1 C  pz        
+    47      0.593728  10 C  py                8     -0.400081   1 C  py        
+    30     -0.239607   6 C  s                44      0.215995  10 C  pz        
+
+ Vector   25  Occ=0.000000D+00  E= 2.347657D-01
+              MO Center=  2.5D-01, -3.8D-02,  9.9D-02, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.091691  12 H  s                24      1.006537   5 H  s         
+    46      0.868859  10 C  px               37      0.758379   8 H  s         
+    35     -0.685321   7 H  s                 8      0.647742   1 C  py        
+    22     -0.602126   4 H  s                50      0.526693  11 H  s         
+    39      0.464121   9 H  s                32     -0.461685   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.487488D-01
+              MO Center= -2.6D-01, -1.5D-02, -9.7D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.828492   2 C  s                 6     -1.156649   1 C  s         
+    45     -1.016553  10 C  s                 7     -0.960637   1 C  px        
+    47      0.903471  10 C  py               30     -0.684567   6 C  s         
+    16     -0.608074   2 C  px                8     -0.548086   1 C  py        
+    48     -0.493279  10 C  pz               18     -0.341588   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.441747D-01
+              MO Center=  2.7D-01, -1.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.786059   2 C  py                7      1.287679   1 C  px        
+    16      1.257755   2 C  px               32     -1.147673   6 C  py        
+    37      1.122419   8 H  s                 6      1.109684   1 C  s         
+    47      1.106908  10 C  py               45     -1.097856  10 C  s         
+    35     -1.077214   7 H  s                18     -0.794076   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.340162D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.857802   6 C  s                16     -2.580725   2 C  px        
+    31     -2.386260   6 C  px               15     -2.315700   2 C  s         
+    17      1.191795   2 C  py               18     -1.191978   2 C  pz        
+    32      1.187974   6 C  py               33     -1.068602   6 C  pz        
+     8     -0.852646   1 C  py               46      0.806983  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.491600D-01
+              MO Center= -3.7D-01,  7.7D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.609807  10 C  px                8      0.565086   1 C  py        
+    42      0.463885  10 C  px                4     -0.440458   1 C  py        
+     9     -0.378191   1 C  pz               23      0.370166   5 H  s         
+    51      0.353817  12 H  s                27     -0.316600   6 C  px        
+    47     -0.275028  10 C  py                5      0.272898   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.914724D-01
+              MO Center= -2.3D-01, -3.9D-01,  1.1D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.013964   1 C  px                3     -0.656270   1 C  px        
+    32     -0.613593   6 C  py               16      0.486504   2 C  px        
+    47      0.471468  10 C  py               46     -0.449148  10 C  px        
+    31     -0.402079   6 C  px               48     -0.376890  10 C  pz        
+    43     -0.315497  10 C  py               34     -0.308874   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.005551D-01
+              MO Center=  3.1D-01, -1.3D-01,  5.4D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.710692  10 C  py               29     -0.578147   6 C  pz        
+     9      0.559607   1 C  pz               33      0.486571   6 C  pz        
+    16     -0.412230   2 C  px               43     -0.408549  10 C  py        
+    14     -0.401086   2 C  pz                7     -0.314496   1 C  px        
+    17      0.300760   2 C  py               15      0.289365   2 C  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.112587D-01
+              MO Center=  1.3D-01,  2.1D-01, -5.0D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.741922  10 C  py               16     -0.708915   2 C  px        
+    48     -0.695010  10 C  pz               15      0.679290   2 C  s         
+     8     -0.603676   1 C  py                7     -0.520704   1 C  px        
+    43     -0.498787  10 C  py               44      0.462806  10 C  pz        
+    18     -0.451754   2 C  pz               30      0.428737   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.672842D-01
+              MO Center= -3.9D-01,  9.6D-02, -9.9D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.877981  10 C  pz                9      0.868978   1 C  pz        
+     8      0.555138   1 C  py               44      0.529307  10 C  pz        
+     5     -0.509043   1 C  pz               47     -0.500328  10 C  py        
+    38     -0.342354   9 H  s                19      0.340560   3 H  s         
+     4     -0.336315   1 C  py               21     -0.306224   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.114031D-01
+              MO Center=  7.0D-01, -3.7D-01,  4.0D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.815065   6 C  pz               29     -0.717357   6 C  pz        
+    32      0.493547   6 C  py               28     -0.437758   6 C  py        
+    17     -0.366267   2 C  py               14      0.362378   2 C  pz        
+    18     -0.352598   2 C  pz               16      0.310600   2 C  px        
+    48     -0.286985  10 C  pz                9     -0.261139   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.394958D-01
+              MO Center=  1.6D-01, -2.2D-01,  1.4D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.025202   2 C  py               47      0.772076  10 C  py        
+    13     -0.647671   2 C  py                7      0.605554   1 C  px        
+    16      0.557349   2 C  px               48     -0.497253  10 C  pz        
+    34      0.464623   7 H  s                 8      0.455988   1 C  py        
+    18     -0.425514   2 C  pz               23      0.374737   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.500897D-01
+              MO Center=  1.1D+00, -6.0D-01,  5.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.663760   8 H  s                31     -0.639471   6 C  px        
+     7     -0.585881   1 C  px               12      0.526384   2 C  px        
+    34      0.516867   7 H  s                30     -0.475559   6 C  s         
+    27      0.461815   6 C  px               46     -0.355996  10 C  px        
+    16     -0.350026   2 C  px               17     -0.299526   2 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.966584D-01
+              MO Center= -6.4D-02, -3.3D-03,  3.0D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.461731   2 C  px               18      1.397147   2 C  pz        
+    30     -1.238637   6 C  s                 9     -1.016707   1 C  pz        
+    46     -0.873500  10 C  px                6      0.736413   1 C  s         
+    45      0.717099  10 C  s                48     -0.677512  10 C  pz        
+    24      0.529877   5 H  s                52      0.517627  12 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.338450D-01
+              MO Center= -1.4D-01, -1.6D-03, -1.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.089342   1 C  py               16      1.087154   2 C  px        
+    48      0.990045  10 C  pz               17     -0.970860   2 C  py        
+    46     -0.836015  10 C  px                9      0.826895   1 C  pz        
+    30     -0.745712   6 C  s                18     -0.715944   2 C  pz        
+    47      0.719447  10 C  py               50     -0.695457  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.728662D-01
+              MO Center= -5.6D-01,  1.6D-01, -3.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.964013   2 C  px               30     -0.792250   6 C  s         
+    18      0.571878   2 C  pz               19      0.493356   3 H  s         
+    38      0.495613   9 H  s                 8      0.490546   1 C  py        
+    17     -0.485356   2 C  py               21      0.482055   4 H  s         
+    49      0.479792  11 H  s                46     -0.472739  10 C  px        
+
+ Vector   40  Occ=0.000000D+00  E= 9.935080D-01
+              MO Center=  1.5D-01, -1.1D-01,  1.8D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.313353  10 C  px               17     -1.043567   2 C  py        
+     8      0.889271   1 C  py               16     -0.802037   2 C  px        
+    52     -0.783924  12 H  s                24      0.758073   5 H  s         
+     9     -0.744409   1 C  pz                6     -0.722819   1 C  s         
+    35      0.723156   7 H  s                37     -0.708809   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042491D+00
+              MO Center= -6.1D-01,  1.7D-01, -3.9D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.742807   3 H  s                18      0.690516   2 C  pz        
+    39      0.630975   9 H  s                50     -0.627188  11 H  s         
+    19     -0.589327   3 H  s                38     -0.564899   9 H  s         
+    49      0.527136  11 H  s                21      0.504956   4 H  s         
+    22     -0.494549   4 H  s                33     -0.413886   6 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.052158D+00
+              MO Center=  7.7D-01, -5.0D-01,  4.6D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.432015   6 C  py               35      1.275882   7 H  s         
+    37     -1.217483   8 H  s                31      0.848237   6 C  px        
+    46     -0.786193  10 C  px               28     -0.715708   6 C  py        
+    22      0.653580   4 H  s                 8     -0.594364   1 C  py        
+    33     -0.570522   6 C  pz               52      0.523779  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.078578D+00
+              MO Center= -8.8D-01,  3.0D-01, -6.7D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.035227   9 H  s                20      1.020188   3 H  s         
+    50      0.877340  11 H  s                22     -0.850435   4 H  s         
+    38      0.651193   9 H  s                19     -0.619460   3 H  s         
+     9      0.581846   1 C  pz               48     -0.538622  10 C  pz        
+    49     -0.516681  11 H  s                21      0.498405   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.088062D+00
+              MO Center= -1.9D-01, -2.0D-01,  1.4D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.827851   5 H  s                51     -0.696529  12 H  s         
+    24     -0.653773   5 H  s                32     -0.593807   6 C  py        
+    52      0.492209  12 H  s                31     -0.475350   6 C  px        
+    17     -0.471376   2 C  py               46      0.443788  10 C  px        
+    16     -0.435081   2 C  px                7     -0.408741   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.111149D+00
+              MO Center=  4.0D-01, -1.0D-01,  1.2D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.933830  12 H  s                24      0.915217   5 H  s         
+    51     -0.801168  12 H  s                31      0.698150   6 C  px        
+    23     -0.693989   5 H  s                37     -0.679058   8 H  s         
+    35     -0.607546   7 H  s                27     -0.423143   6 C  px        
+    30      0.384726   6 C  s                 6     -0.380854   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.147657D+00
+              MO Center= -6.5D-01,  3.6D-01, -3.9D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.869811  12 H  s                47     -0.809251  10 C  py        
+     8     -0.785324   1 C  py               24     -0.736371   5 H  s         
+    46     -0.623755  10 C  px               45     -0.580144  10 C  s         
+     6      0.541116   1 C  s                50      0.531151  11 H  s         
+    21      0.501489   4 H  s                49     -0.503786  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.166261D+00
+              MO Center=  1.8D-01, -1.9D-01,  1.8D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.726746   2 C  px               30     -1.651155   6 C  s         
+    31      1.376830   6 C  px               17     -1.359839   2 C  py        
+    18      1.288598   2 C  pz               15      0.715908   2 C  s         
+    35     -0.706197   7 H  s                37     -0.698935   8 H  s         
+    45      0.700057  10 C  s                 6      0.683766   1 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.424616D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.299028   6 C  s                26     -1.251904   6 C  s         
+    11     -0.929283   2 C  s                15      0.894185   2 C  s         
+    16     -0.814506   2 C  px               37     -0.615347   8 H  s         
+    35     -0.589259   7 H  s                41     -0.543129  10 C  s         
+     2     -0.538115   1 C  s                45      0.529933  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.508348D+00
+              MO Center=  6.3D-01, -4.3D-01,  3.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.065728   2 C  py               32     -2.220907   6 C  py        
+    16      2.189364   2 C  px               45     -1.450932  10 C  s         
+    31     -1.374733   6 C  px               18     -1.326315   2 C  pz        
+     6      1.316655   1 C  s                33      0.991824   6 C  pz        
+     7      0.846523   1 C  px               35     -0.776905   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742516D+00
+              MO Center=  4.6D-01, -2.5D-01,  1.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.696554   6 C  s                 6     -1.992776   1 C  s         
+    45     -1.836471  10 C  s                15     -1.768909   2 C  s         
+    16     -1.763760   2 C  px               26     -1.304394   6 C  s         
+    41      0.970872  10 C  s                 2      0.924907   1 C  s         
+    31     -0.875776   6 C  px               11      0.711837   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.910627D+00
+              MO Center=  5.3D-02, -6.3D-02,  2.7D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.937458   2 C  s                45     -2.775509  10 C  s         
+     6     -2.577402   1 C  s                30     -2.182657   6 C  s         
+    11     -1.627574   2 C  s                41      0.983337  10 C  s         
+     2      0.917499   1 C  s                 7     -0.596726   1 C  px        
+    31      0.562866   6 C  px               52      0.496300  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034241D+00
+              MO Center= -5.5D-01,  1.3D-01, -2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.117130   1 C  s                45     -3.923293  10 C  s         
+    17      2.156792   2 C  py               16      1.608271   2 C  px        
+     2     -1.525796   1 C  s                41      1.461490  10 C  s         
+    18     -0.931145   2 C  pz               32     -0.861013   6 C  py        
+     7      0.760248   1 C  px               47      0.696390  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16047850 y =  -0.23240894 z =   0.10024008
+
+ moments of inertia (a.u.)
+ ------------------
+         214.963712250526         -22.165890842475         -23.421150006874
+         -22.165890842475         251.842221399193          78.592533223483
+         -23.421150006874          78.592533223483         342.221870068398
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.156138     -2.081812     -2.081812      4.007485
+     1   0 1 0      0.054078      3.486468      3.486468     -6.918858
+     1   0 0 1     -0.125079     -1.266988     -1.266988      2.408896
+
+     2   2 0 0    -19.103144    -71.325941    -71.325941    123.548738
+     2   1 1 0      0.241596     -6.821999     -6.821999     13.885595
+     2   1 0 1      0.134343     -7.103850     -7.103850     14.342043
+     2   0 2 0    -19.361464    -60.851078    -60.851078    102.340692
+     2   0 1 1     -0.781088     24.663641     24.663641    -50.108370
+     2   0 0 2    -20.460840    -31.874055    -31.874055     43.287271
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.258353  -1.553571   0.371566   -0.001450  -0.000088   0.000375
+   2 C       0.311841  -0.295341   0.240598   -0.001063   0.000485   0.001214
+   3 H      -2.872899  -2.030663  -1.551531    0.001449   0.001107   0.000261
+   4 H      -3.678217  -0.264534   1.162175   -0.000538   0.000252  -0.000993
+   5 H      -2.204961  -3.283174   1.499412    0.000374   0.000241  -0.000419
+   6 C       2.416155  -1.313718   1.193139   -0.000353  -0.000152   0.001521
+   7 H       2.445348  -3.127015   2.163195    0.001831  -0.002420  -0.000100
+   8 H       4.227719  -0.375978   0.945052    0.000195   0.000833  -0.001809
+   9 H      -0.081229   1.726146  -3.251014    0.000546  -0.001221   0.001195
+  10 C       0.363207   2.145261  -1.269110   -0.000763   0.000468  -0.000636
+  11 H      -1.048456   3.500825  -0.585929    0.000538   0.000699  -0.000907
+  12 H       2.223080   3.039754  -1.189612   -0.000766  -0.000205   0.000298
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   5 energy=       -156.372600
+ string: running bead                     6
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     98.8
+   Time prior to 1st pass:     98.8
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3727785473 -2.76D+02  2.58D-04  1.57D-04    98.8
+ d= 0,ls=0.0,diis     2   -156.3728021810 -2.36D-05  1.10D-04  1.39D-05    98.9
+ d= 0,ls=0.0,diis     3   -156.3728013645  8.16D-07  7.23D-05  1.97D-05    98.9
+ d= 0,ls=0.0,diis     4   -156.3728039032 -2.54D-06  1.34D-05  8.91D-07    98.9
+ d= 0,ls=0.0,diis     5   -156.3728040204 -1.17D-07  2.61D-06  1.28D-08    99.0
+
+
+         Total DFT energy =     -156.372804020350
+      One electron energy =     -444.477329578458
+           Coulomb energy =      193.503255738568
+    Exchange-Corr. energy =      -24.586935772135
+ Nuclear repulsion energy =      119.188205591675
+
+ Numeric. integr. density =       31.999994739638
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.013036D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.2D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985538   2 C  s                11      0.109939   2 C  s         
+    15     -0.094645   2 C  s                30      0.032848   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011307D+01
+              MO Center= -9.4D-01, -4.7D-01,  3.5D-02, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.891419   1 C  s                40     -0.422561  10 C  s         
+     2      0.102735   1 C  s                 6     -0.088981   1 C  s         
+    41     -0.050268  10 C  s                45      0.047556  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011241D+01
+              MO Center= -6.1D-02,  7.8D-01, -5.1D-01, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.890883  10 C  s                 1      0.421478   1 C  s         
+    41      0.100655  10 C  s                45     -0.081499  10 C  s         
+     2      0.046061   1 C  s                 6     -0.033505   1 C  s         
+    10      0.025418   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010234D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985057   6 C  s                26      0.106390   6 C  s         
+    30     -0.080711   6 C  s                15      0.025123   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.025668D-01
+              MO Center=  1.1D-01, -1.3D-01,  6.0D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.332620   2 C  s                 6      0.241348   1 C  s         
+    45      0.239429  10 C  s                30      0.198234   6 C  s         
+    11      0.171364   2 C  s                10     -0.161775   2 C  s         
+    26      0.112870   6 C  s                25     -0.102247   6 C  s         
+     1     -0.099830   1 C  s                40     -0.100140  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.900593D-01
+              MO Center= -5.1D-01,  3.9D-02, -1.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.484050   1 C  s                45     -0.437829  10 C  s         
+     1     -0.158609   1 C  s                 2      0.149974   1 C  s         
+    40      0.143338  10 C  s                41     -0.135187  10 C  s         
+    13     -0.102591   2 C  py               23      0.096451   5 H  s         
+    12     -0.090242   2 C  px               19      0.089883   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.784917D-01
+              MO Center=  4.5D-01, -1.7D-01,  1.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.416225   6 C  s                45     -0.328376  10 C  s         
+     6     -0.252047   1 C  s                26      0.172598   6 C  s         
+    25     -0.163666   6 C  s                12      0.156163   2 C  px        
+    40      0.107132  10 C  s                41     -0.102763  10 C  s         
+    34      0.094897   7 H  s                15      0.093374   2 C  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.201877D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.464651   2 C  s                30     -0.283616   6 C  s         
+     6     -0.188392   1 C  s                45     -0.183675  10 C  s         
+    27     -0.178219   6 C  px                3      0.140280   1 C  px        
+    11      0.138800   2 C  s                43     -0.139455  10 C  py        
+    10     -0.134617   2 C  s                34     -0.128054   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.510268D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.220336   6 C  py                3     -0.174690   1 C  px        
+    13      0.155780   2 C  py               34     -0.149368   7 H  s         
+    32      0.142558   6 C  py               36      0.137438   8 H  s         
+    27      0.130337   6 C  px               42      0.126669  10 C  px        
+    12      0.126009   2 C  px               35     -0.120533   7 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.436012D-01
+              MO Center=  1.3D-01, -2.0D-01,  1.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.198726   1 C  py               27      0.190054   6 C  px        
+    12     -0.181644   2 C  px               42     -0.181429  10 C  px        
+    23     -0.156420   5 H  s                51     -0.145715  12 H  s         
+     8      0.142447   1 C  py               46     -0.133461  10 C  px        
+    30      0.125363   6 C  s                 5     -0.121145   1 C  pz        
+
+ Vector   11  Occ=2.000000D+00  E=-4.301457D-01
+              MO Center= -5.7D-01,  1.9D-01, -3.1D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.209990  10 C  pz                5      0.208515   1 C  pz        
+    48      0.155094  10 C  pz                9      0.152943   1 C  pz        
+    38     -0.143083   9 H  s                19     -0.140154   3 H  s         
+    14      0.132972   2 C  pz               21      0.133530   4 H  s         
+     4      0.131649   1 C  py               39     -0.131588   9 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.843876D-01
+              MO Center= -7.3D-01,  2.4D-01, -4.1D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.241855   1 C  pz               44     -0.231938  10 C  pz        
+     9      0.193311   1 C  pz               48     -0.184722  10 C  pz        
+    38      0.171084   9 H  s                19     -0.167326   3 H  s         
+    21      0.155721   4 H  s                39      0.155381   9 H  s         
+    20     -0.151688   3 H  s                43     -0.150139  10 C  py        
+
+ Vector   13  Occ=2.000000D+00  E=-3.694422D-01
+              MO Center=  5.0D-02, -8.4D-02,  5.8D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.244971  10 C  px                4      0.196328   1 C  py        
+    46      0.192487  10 C  px               51      0.173447  12 H  s         
+    23     -0.172513   5 H  s                24     -0.162976   5 H  s         
+    52      0.163258  12 H  s                 8      0.154700   1 C  py        
+    28     -0.153256   6 C  py                5     -0.126955   1 C  pz        
+
+ Vector   14  Occ=2.000000D+00  E=-3.653334D-01
+              MO Center= -6.8D-02,  6.0D-04, -2.9D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.230795   2 C  px               27     -0.207662   6 C  px        
+     3     -0.201783   1 C  px               42     -0.182223  10 C  px        
+     7     -0.155542   1 C  px               46     -0.155789  10 C  px        
+    16      0.144900   2 C  px               50      0.121337  11 H  s         
+    31     -0.114375   6 C  px               22      0.111983   4 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.334838D-01
+              MO Center=  2.8D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.227923   2 C  py               43     -0.216097  10 C  py        
+     3     -0.202694   1 C  px               47     -0.169044  10 C  py        
+    12      0.157464   2 C  px               17      0.157295   2 C  py        
+     7     -0.155839   1 C  px                4     -0.153978   1 C  py        
+    37     -0.154061   8 H  s                35      0.152737   7 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.414422D-01
+              MO Center=  5.9D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.330609   6 C  pz               29      0.304521   6 C  pz        
+    18      0.269812   2 C  pz               14      0.262739   2 C  pz        
+    32      0.179756   6 C  py               28      0.166908   6 C  py        
+    13      0.156171   2 C  py               17      0.153110   2 C  py        
+    20      0.127272   3 H  s                39      0.127648   9 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.520420D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.554815   6 C  pz               18      0.520222   2 C  pz        
+    14      0.320290   2 C  pz               17      0.312785   2 C  py        
+    32     -0.305140   6 C  py               29     -0.295936   6 C  pz        
+    39      0.290500   9 H  s                20      0.286515   3 H  s         
+    22     -0.235507   4 H  s                50     -0.223791  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.196512D-01
+              MO Center= -1.9D-01,  4.1D-02, -1.1D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.245348   1 C  s                45      1.223665  10 C  s         
+    52     -0.694664  12 H  s                24     -0.670781   5 H  s         
+    30      0.661651   6 C  s                22     -0.644600   4 H  s         
+    50     -0.631576  11 H  s                20     -0.623227   3 H  s         
+    39     -0.608678   9 H  s                37     -0.549115   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.580962D-01
+              MO Center= -9.8D-02,  2.4D-01, -1.7D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.843096  12 H  s                46      0.815719  10 C  px        
+    50      0.710549  11 H  s                24     -0.705451   5 H  s         
+    39      0.662902   9 H  s                22      0.652264   4 H  s         
+    37     -0.598758   8 H  s                20      0.569990   3 H  s         
+     8     -0.477268   1 C  py               31      0.454908   6 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.660297D-01
+              MO Center=  4.7D-01, -6.0D-01,  4.2D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.058965   7 H  s                37     -0.843683   8 H  s         
+    32      0.678240   6 C  py               24      0.609962   5 H  s         
+     6      0.549486   1 C  s                 8      0.544936   1 C  py        
+    45     -0.536542  10 C  s                22     -0.439703   4 H  s         
+    20     -0.431093   3 H  s                52     -0.374148  12 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.836080D-01
+              MO Center= -6.1D-01,  5.9D-02, -2.7D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.695611   1 C  s                45     -1.569900  10 C  s         
+    24     -0.899978   5 H  s                20     -0.791856   3 H  s         
+    39      0.775454   9 H  s                52      0.738807  12 H  s         
+    50      0.721911  11 H  s                22     -0.710131   4 H  s         
+    37      0.293286   8 H  s                 7     -0.291758   1 C  px        
+
+ Vector   22  Occ=0.000000D+00  E= 1.912975D-01
+              MO Center=  6.1D-01, -3.5D-01,  8.5D-02, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.494704   6 C  s                35     -0.898220   7 H  s         
+    37     -0.897583   8 H  s                45     -0.837732  10 C  s         
+    39      0.705944   9 H  s                52      0.636043  12 H  s         
+    24      0.582821   5 H  s                 6     -0.519723   1 C  s         
+    22     -0.493918   4 H  s                20      0.488783   3 H  s         
+
+ Vector   23  Occ=0.000000D+00  E= 1.989801D-01
+              MO Center= -4.3D-01, -1.3D-01,  3.7D-02, r^2= 5.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.029081   6 C  s                20     -0.907953   3 H  s         
+    22      0.877146   4 H  s                 9     -0.866458   1 C  pz        
+    50      0.743478  11 H  s                35     -0.650982   7 H  s         
+    48     -0.609089  10 C  pz               39     -0.580409   9 H  s         
+    37     -0.516438   8 H  s                45     -0.485609  10 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.048302D-01
+              MO Center= -7.8D-01,  5.0D-01, -5.5D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50     -1.079520  11 H  s                39      1.058730   9 H  s         
+    20     -0.918253   3 H  s                22      0.886317   4 H  s         
+    48      0.833101  10 C  pz                9     -0.718239   1 C  pz        
+    47      0.567381  10 C  py                8     -0.422605   1 C  py        
+    44      0.213501  10 C  pz               46     -0.204666  10 C  px        
+
+ Vector   25  Occ=0.000000D+00  E= 2.349026D-01
+              MO Center=  2.5D-01, -6.0D-02,  9.5D-02, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.091224  12 H  s                24      1.014413   5 H  s         
+    46      0.874846  10 C  px               37      0.759636   8 H  s         
+    35     -0.688302   7 H  s                 8      0.634127   1 C  py        
+    22     -0.580135   4 H  s                50      0.519104  11 H  s         
+     7     -0.472501   1 C  px               39      0.472545   9 H  s         
+
+ Vector   26  Occ=0.000000D+00  E= 2.484248D-01
+              MO Center= -2.6D-01, -9.3D-03, -1.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.827696   2 C  s                 6     -1.150328   1 C  s         
+    45     -1.027378  10 C  s                 7     -0.948611   1 C  px        
+    47      0.908788  10 C  py               30     -0.678599   6 C  s         
+    16     -0.608615   2 C  px                8     -0.560537   1 C  py        
+    48     -0.498754  10 C  pz               18     -0.331978   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.439738D-01
+              MO Center=  2.7D-01, -1.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.787905   2 C  py                7      1.288616   1 C  px        
+    16      1.256766   2 C  px               32     -1.146641   6 C  py        
+    37      1.119114   8 H  s                 6      1.111130   1 C  s         
+    47      1.105284  10 C  py               45     -1.098616  10 C  s         
+    35     -1.080560   7 H  s                18     -0.793108   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.346162D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.855086   6 C  s                16     -2.571422   2 C  px        
+    31     -2.383651   6 C  px               15     -2.319080   2 C  s         
+    18     -1.203612   2 C  pz               17      1.191069   2 C  py        
+    32      1.176046   6 C  py               33     -1.090328   6 C  pz        
+     8     -0.849509   1 C  py               46      0.807527  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.490330D-01
+              MO Center= -3.7D-01,  8.0D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.616093  10 C  px                8      0.569847   1 C  py        
+    42      0.466824  10 C  px                4     -0.443078   1 C  py        
+     9     -0.374982   1 C  pz               23      0.368973   5 H  s         
+    51      0.355081  12 H  s                27     -0.312046   6 C  px        
+     5      0.272108   1 C  pz               47     -0.270689  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.919011D-01
+              MO Center= -2.0D-01, -3.4D-01,  9.6D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.996058   1 C  px                3     -0.642999   1 C  px        
+    32     -0.611259   6 C  py               47      0.506773  10 C  py        
+    16      0.455706   2 C  px               46     -0.440751  10 C  px        
+    31     -0.405422   6 C  px               48     -0.386094  10 C  pz        
+    43     -0.337208  10 C  py               34     -0.310019   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.010854D-01
+              MO Center=  3.1D-01, -1.8D-01,  8.3D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.648782  10 C  py               29     -0.579681   6 C  pz        
+     9      0.555056   1 C  pz               33      0.486908   6 C  pz        
+    14     -0.416536   2 C  pz               16     -0.372009   2 C  px        
+    43     -0.371841  10 C  py                7     -0.315960   1 C  px        
+    13     -0.279435   2 C  py                5     -0.262687   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.105482D-01
+              MO Center=  9.7D-02,  2.1D-01, -6.7D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.772227  10 C  py               16     -0.745225   2 C  px        
+    15      0.693609   2 C  s                48     -0.677189  10 C  pz        
+     8     -0.605497   1 C  py                7     -0.556914   1 C  px        
+    43     -0.514643  10 C  py               18     -0.460367   2 C  pz        
+    44      0.452341  10 C  pz               30      0.447953   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.673397D-01
+              MO Center= -3.8D-01,  8.8D-02, -1.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.875516   1 C  pz               48     -0.877843  10 C  pz        
+     8      0.549556   1 C  py               44      0.525255  10 C  pz        
+     5     -0.511915   1 C  pz               47     -0.504732  10 C  py        
+    19      0.337411   3 H  s                38     -0.337647   9 H  s         
+     4     -0.330551   1 C  py               21     -0.310346   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.119273D-01
+              MO Center=  7.1D-01, -3.9D-01,  3.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.821480   6 C  pz               29     -0.719620   6 C  pz        
+    32      0.494349   6 C  py               28     -0.436022   6 C  py        
+    18     -0.387977   2 C  pz               14      0.378005   2 C  pz        
+    17     -0.353279   2 C  py               16      0.273159   2 C  px        
+    48     -0.265841  10 C  pz               13      0.256487   2 C  py        
+
+ Vector   35  Occ=0.000000D+00  E= 8.398940D-01
+              MO Center=  1.4D-01, -2.1D-01,  1.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.025618   2 C  py               47      0.778452  10 C  py        
+    13     -0.646030   2 C  py                7      0.613230   1 C  px        
+    16      0.570341   2 C  px               48     -0.488094  10 C  pz        
+     8      0.464051   1 C  py               34      0.451512   7 H  s         
+    18     -0.434156   2 C  pz               23      0.378201   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.497089D-01
+              MO Center=  1.1D+00, -6.1D-01,  5.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.667870   8 H  s                31      0.644080   6 C  px        
+     7      0.572881   1 C  px               34     -0.527826   7 H  s         
+    12     -0.518818   2 C  px               30      0.478723   6 C  s         
+    27     -0.464732   6 C  px               46      0.353679  10 C  px        
+    16      0.335188   2 C  px               33      0.291825   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.979905D-01
+              MO Center= -7.4D-02,  2.6D-03,  9.4D-03, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.557228   2 C  px               18      1.325599   2 C  pz        
+    30     -1.311661   6 C  s                 9     -0.966400   1 C  pz        
+    46     -0.946500  10 C  px                6      0.763485   1 C  s         
+    45      0.737206  10 C  s                48     -0.623279  10 C  pz        
+     8      0.569839   1 C  py               24      0.551921   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.321940D-01
+              MO Center= -1.3D-01, -8.9D-03, -9.9D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.049355  10 C  pz                8      1.035995   1 C  py        
+    16      0.961484   2 C  px               17     -0.946031   2 C  py        
+     9      0.909995   1 C  pz               18     -0.826144   2 C  pz        
+    46     -0.749628  10 C  px               47      0.731550  10 C  py        
+    50     -0.673094  11 H  s                22     -0.658489   4 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.726256D-01
+              MO Center= -5.6D-01,  1.7D-01, -3.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.965872   2 C  px               30     -0.789559   6 C  s         
+    18      0.555499   2 C  pz               38      0.495592   9 H  s         
+    19      0.492040   3 H  s                 8      0.485059   1 C  py        
+    17     -0.483692   2 C  py               21      0.483105   4 H  s         
+    46     -0.480681  10 C  px               49      0.482651  11 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.931436D-01
+              MO Center=  1.5D-01, -1.2D-01,  2.7D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.313098  10 C  px               17     -1.046845   2 C  py        
+     8      0.901688   1 C  py               16     -0.789899   2 C  px        
+    52     -0.775661  12 H  s                24      0.758221   5 H  s         
+     9     -0.733106   1 C  pz                6     -0.719012   1 C  s         
+    35      0.722004   7 H  s                37     -0.710177   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042965D+00
+              MO Center= -6.6D-01,  1.9D-01, -3.9D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.736860   3 H  s                18      0.689476   2 C  pz        
+    39      0.628787   9 H  s                50     -0.631824  11 H  s         
+    19     -0.591808   3 H  s                38     -0.564010   9 H  s         
+    22     -0.533270   4 H  s                49      0.535536  11 H  s         
+    21      0.521624   4 H  s                33     -0.395720   6 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.051978D+00
+              MO Center=  8.2D-01, -5.1D-01,  4.7D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.446220   6 C  py               35      1.287829   7 H  s         
+    37     -1.240644   8 H  s                31      0.879960   6 C  px        
+    46     -0.786739  10 C  px               28     -0.722189   6 C  py        
+    22      0.608592   4 H  s                 8     -0.593422   1 C  py        
+    33     -0.587143   6 C  pz               52      0.510288  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.078496D+00
+              MO Center= -9.1D-01,  3.3D-01, -6.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.025948   9 H  s                20      1.011839   3 H  s         
+    50      0.897554  11 H  s                22     -0.872531   4 H  s         
+    38      0.642117   9 H  s                19     -0.614056   3 H  s         
+     9      0.586679   1 C  pz               48     -0.551275  10 C  pz        
+    49     -0.534054  11 H  s                21      0.515103   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.087496D+00
+              MO Center= -1.6D-01, -1.7D-01,  1.1D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.816503   5 H  s                51     -0.718767  12 H  s         
+    24     -0.644475   5 H  s                32     -0.576649   6 C  py        
+    52      0.523858  12 H  s                17     -0.481515   2 C  py        
+    31     -0.453671   6 C  px               16     -0.432872   2 C  px        
+    46      0.432718  10 C  px                7     -0.397327   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110674D+00
+              MO Center=  3.7D-01, -1.4D-01,  1.3D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.938127  12 H  s                24      0.926671   5 H  s         
+    51     -0.792800  12 H  s                23     -0.713100   5 H  s         
+    31      0.696333   6 C  px               37     -0.674418   8 H  s         
+    35     -0.602628   7 H  s                27     -0.421774   6 C  px        
+    30      0.380367   6 C  s                 6     -0.365975   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.147089D+00
+              MO Center= -6.5D-01,  3.5D-01, -3.9D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.865783  12 H  s                 8      0.789280   1 C  py        
+    47      0.792998  10 C  py               24      0.746137   5 H  s         
+    46      0.630782  10 C  px               45      0.577346  10 C  s         
+     6     -0.544117   1 C  s                50     -0.516566  11 H  s         
+    21     -0.498577   4 H  s                49      0.499482  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.165944D+00
+              MO Center=  2.0D-01, -2.0D-01,  1.7D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.727092   2 C  px               30     -1.648451   6 C  s         
+    31      1.381008   6 C  px               17     -1.351718   2 C  py        
+    18      1.304787   2 C  pz               15      0.717000   2 C  s         
+    35     -0.713100   7 H  s                37     -0.707010   8 H  s         
+    45      0.698836  10 C  s                 6      0.682290   1 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.424142D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.297826   6 C  s                26     -1.250883   6 C  s         
+    11     -0.930029   2 C  s                15      0.894346   2 C  s         
+    16     -0.813223   2 C  px               37     -0.612640   8 H  s         
+    35     -0.590098   7 H  s                41     -0.542638  10 C  s         
+     2     -0.538414   1 C  s                45      0.525376  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.509828D+00
+              MO Center=  6.4D-01, -4.2D-01,  3.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.069716   2 C  py               32     -2.213723   6 C  py        
+    16      2.184306   2 C  px               45     -1.432576  10 C  s         
+    31     -1.392208   6 C  px               18     -1.331516   2 C  pz        
+     6      1.321366   1 C  s                33      0.988061   6 C  pz        
+     7      0.852563   1 C  px               35     -0.770469   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.741947D+00
+              MO Center=  4.6D-01, -2.5D-01,  1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.701305   6 C  s                 6     -1.976672   1 C  s         
+    45     -1.847399  10 C  s                15     -1.771925   2 C  s         
+    16     -1.744890   2 C  px               26     -1.306286   6 C  s         
+    41      0.967535  10 C  s                 2      0.925850   1 C  s         
+    31     -0.888097   6 C  px               11      0.713197   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.911373D+00
+              MO Center=  5.0D-02, -7.2D-02,  2.5D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.937542   2 C  s                45     -2.756795  10 C  s         
+     6     -2.599072   1 C  s                30     -2.183684   6 C  s         
+    11     -1.626067   2 C  s                41      0.977597  10 C  s         
+     2      0.927422   1 C  s                 7     -0.600185   1 C  px        
+    31      0.567231   6 C  px               52      0.499150  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034947D+00
+              MO Center= -5.4D-01,  1.4D-01, -2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.108451   1 C  s                45     -3.948923  10 C  s         
+    17      2.176564   2 C  py               16      1.610643   2 C  px        
+     2     -1.519448   1 C  s                41      1.466823  10 C  s         
+    18     -0.941626   2 C  pz               32     -0.869037   6 C  py        
+     7      0.761512   1 C  px               47      0.702243  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16139039 y =  -0.23424751 z =   0.09565431
+
+ moments of inertia (a.u.)
+ ------------------
+         215.441006977096         -22.292469817390         -23.662928874646
+         -22.292469817390         251.773530625296          78.748165685877
+         -23.662928874646          78.748165685877         342.181151222876
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.157455     -2.092385     -2.092385      4.027315
+     1   0 1 0      0.058644      3.511377      3.511377     -6.964110
+     1   0 0 1     -0.116530     -1.209021     -1.209021      2.301511
+
+     2   2 0 0    -19.109687    -71.234959    -71.234959    123.360230
+     2   1 1 0      0.250861     -6.858056     -6.858056     13.966972
+     2   1 0 1      0.151423     -7.174964     -7.174964     14.501350
+     2   0 2 0    -19.374520    -60.940152    -60.940152    102.505784
+     2   0 1 1     -0.785583     24.701355     24.701355    -50.188293
+     2   0 0 2    -20.443052    -31.940455    -31.940455     43.437857
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.255246  -1.558557   0.367020   -0.001577  -0.000205   0.000334
+   2 C       0.315567  -0.301399   0.224936   -0.000949   0.000401   0.001023
+   3 H      -2.894654  -2.018324  -1.552022    0.001297   0.001011   0.000253
+   4 H      -3.661083  -0.272732   1.187446   -0.000330   0.000302  -0.000876
+   5 H      -2.191766  -3.297117   1.480791    0.000419   0.000214  -0.000372
+   6 C       2.415729  -1.313352   1.193590   -0.000371  -0.000132   0.001358
+   7 H       2.434135  -3.120587   2.176338    0.001578  -0.002487   0.000174
+   8 H       4.229511  -0.374474   0.961466    0.000480   0.000961  -0.001568
+   9 H      -0.129375   1.753390  -3.250789    0.000460  -0.000952   0.000896
+  10 C       0.362031   2.146285  -1.274361   -0.000807   0.000723  -0.000938
+  11 H      -1.020867   3.508171  -0.545506    0.000483   0.000503  -0.000663
+  12 H       2.232930   3.019702  -1.223321   -0.000684  -0.000341   0.000381
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   6 energy=       -156.372804
+ string: running bead                     7
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     99.2
+   Time prior to 1st pass:     99.2
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3729578115 -2.76D+02  2.32D-04  1.29D-04    99.3
+ d= 0,ls=0.0,diis     2   -156.3729767189 -1.89D-05  1.10D-04  1.42D-05    99.3
+ d= 0,ls=0.0,diis     3   -156.3729760644  6.54D-07  7.03D-05  1.87D-05    99.4
+ d= 0,ls=0.0,diis     4   -156.3729784718 -2.41D-06  1.30D-05  8.46D-07    99.4
+ d= 0,ls=0.0,diis     5   -156.3729785847 -1.13D-07  2.45D-06  1.01D-08    99.4
+
+
+         Total DFT energy =     -156.372978584677
+      One electron energy =     -444.478933641870
+           Coulomb energy =      193.504096790670
+    Exchange-Corr. energy =      -24.587012217840
+ Nuclear repulsion energy =      119.188870484362
+
+ Numeric. integr. density =       31.999994651085
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.013029D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.1D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985532   2 C  s                11      0.109935   2 C  s         
+    15     -0.094666   2 C  s                30      0.032905   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011305D+01
+              MO Center= -8.5D-01, -3.5D-01, -2.1D-02, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.857095   1 C  s                40     -0.488540  10 C  s         
+     2      0.098959   1 C  s                 6     -0.086185   1 C  s         
+    41     -0.057712  10 C  s                45      0.053588  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011246D+01
+              MO Center= -1.5D-01,  6.5D-01, -4.6D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.856482  10 C  s                 1      0.487496   1 C  s         
+    41      0.096588  10 C  s                45     -0.077780  10 C  s         
+     2      0.053677   1 C  s                 6     -0.040056   1 C  s         
+    10      0.026303   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010231D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985058   6 C  s                26      0.106392   6 C  s         
+    30     -0.080748   6 C  s                15      0.025143   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.025701D-01
+              MO Center=  1.1D-01, -1.3D-01,  5.9D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.332498   2 C  s                 6      0.241097   1 C  s         
+    45      0.239473  10 C  s                30      0.198478   6 C  s         
+    11      0.171455   2 C  s                10     -0.161817   2 C  s         
+    26      0.113000   6 C  s                25     -0.102370   6 C  s         
+     1     -0.099818   1 C  s                40     -0.100029  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.900796D-01
+              MO Center= -4.9D-01,  5.5D-02, -1.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.480275   1 C  s                45     -0.442533  10 C  s         
+     1     -0.157357   1 C  s                 2      0.148771   1 C  s         
+    40      0.144895  10 C  s                41     -0.136705  10 C  s         
+    13     -0.104086   2 C  py               23      0.095914   5 H  s         
+    51     -0.090633  12 H  s                19      0.088958   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.784680D-01
+              MO Center=  4.4D-01, -1.9D-01,  1.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.416445   6 C  s                45     -0.321916  10 C  s         
+     6     -0.259538   1 C  s                26      0.172734   6 C  s         
+    25     -0.163786   6 C  s                12      0.157226   2 C  px        
+    40      0.105069  10 C  s                41     -0.100842  10 C  s         
+    34      0.094892   7 H  s                36      0.093902   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.201760D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.464575   2 C  s                30     -0.283510   6 C  s         
+     6     -0.187981   1 C  s                45     -0.184115  10 C  s         
+    27     -0.177819   6 C  px                3      0.140123   1 C  px        
+    43     -0.139646  10 C  py               11      0.138831   2 C  s         
+    10     -0.134618   2 C  s                34     -0.127710   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.510940D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.218685   6 C  py                3     -0.174417   1 C  px        
+    13      0.157073   2 C  py               34     -0.148236   7 H  s         
+    32      0.141498   6 C  py               36      0.138740   8 H  s         
+    27      0.133923   6 C  px               42      0.124163  10 C  px        
+    12      0.123321   2 C  px               35     -0.119759   7 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.435404D-01
+              MO Center=  1.4D-01, -2.0D-01,  1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.198383   1 C  py               27      0.187877   6 C  px        
+    12     -0.184165   2 C  px               42     -0.184250  10 C  px        
+    23     -0.155472   5 H  s                51     -0.146782  12 H  s         
+     8      0.142110   1 C  py               46     -0.135498  10 C  px        
+    30      0.125752   6 C  s                16     -0.122140   2 C  px        
+
+ Vector   11  Occ=2.000000D+00  E=-4.301583D-01
+              MO Center= -5.7D-01,  1.9D-01, -3.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.211104  10 C  pz                5      0.209385   1 C  pz        
+    48      0.155853  10 C  pz                9      0.153733   1 C  pz        
+    38     -0.141828   9 H  s                19     -0.139166   3 H  s         
+    21      0.134383   4 H  s                14      0.133413   2 C  pz        
+    49      0.133675  11 H  s                 4      0.130289   1 C  py        
+
+ Vector   12  Occ=2.000000D+00  E=-3.844625D-01
+              MO Center= -7.3D-01,  2.4D-01, -4.0D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.240877   1 C  pz               44     -0.233139  10 C  pz        
+     9      0.192544   1 C  pz               48     -0.185936  10 C  pz        
+    38      0.168683   9 H  s                19     -0.165920   3 H  s         
+    21      0.157639   4 H  s                39      0.153110   9 H  s         
+    49     -0.152850  11 H  s                20     -0.150450   3 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.693819D-01
+              MO Center=  4.6D-02, -9.9D-02,  5.3D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.243532  10 C  px                4      0.196311   1 C  py        
+    46      0.191333  10 C  px               23     -0.173671   5 H  s         
+    51      0.173227  12 H  s                24     -0.164070   5 H  s         
+    52      0.163184  12 H  s                 8      0.154853   1 C  py        
+    28     -0.152879   6 C  py                5     -0.129308   1 C  pz        
+
+ Vector   14  Occ=2.000000D+00  E=-3.651707D-01
+              MO Center= -6.4D-02,  6.9D-05, -3.7D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.230239   2 C  px               27     -0.206232   6 C  px        
+     3     -0.201883   1 C  px               42     -0.183220  10 C  px        
+    46     -0.156601  10 C  px                7     -0.155771   1 C  px        
+    16      0.144612   2 C  px               50      0.118956  11 H  s         
+    31     -0.113466   6 C  px               22      0.110533   4 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.336068D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.227947   2 C  py               43     -0.217801  10 C  py        
+     3     -0.203440   1 C  px               47     -0.170411  10 C  py        
+    12      0.157571   2 C  px               17      0.157425   2 C  py        
+     7     -0.156329   1 C  px               37     -0.153929   8 H  s         
+     4     -0.152616   1 C  py               35      0.152959   7 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.415352D-01
+              MO Center=  5.9D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.328339   6 C  pz               29      0.302616   6 C  pz        
+    18      0.268483   2 C  pz               14      0.262753   2 C  pz        
+    32      0.182395   6 C  py               28      0.169082   6 C  py        
+    13      0.156069   2 C  py               17      0.154032   2 C  py        
+    20      0.126703   3 H  s                39      0.126935   9 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.539484D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.552185   6 C  pz               18      0.521449   2 C  pz        
+    14      0.319866   2 C  pz               17      0.312370   2 C  py        
+    32     -0.309457   6 C  py               29     -0.295042   6 C  pz        
+    39      0.282812   9 H  s                20      0.279980   3 H  s         
+    22     -0.242110   4 H  s                50     -0.232976  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.196438D-01
+              MO Center= -1.8D-01,  3.4D-02, -1.1D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.242435   1 C  s                45      1.225658  10 C  s         
+    52     -0.694749  12 H  s                24     -0.674589   5 H  s         
+    30      0.663693   6 C  s                22     -0.639002   4 H  s         
+    50     -0.628389  11 H  s                20     -0.623261   3 H  s         
+    39     -0.611628   9 H  s                37     -0.545686   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.579470D-01
+              MO Center= -1.2D-01,  2.1D-01, -1.7D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.832166  12 H  s                46      0.812980  10 C  px        
+    24     -0.717499   5 H  s                50      0.701387  11 H  s         
+    39      0.669242   9 H  s                22      0.648441   4 H  s         
+    20      0.588482   3 H  s                37     -0.577675   8 H  s         
+     8     -0.487087   1 C  py                7      0.445926   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.659272D-01
+              MO Center=  5.0D-01, -5.7D-01,  4.0D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.042358   7 H  s                37     -0.866437   8 H  s         
+    32      0.673430   6 C  py               24      0.598999   5 H  s         
+     6      0.543181   1 C  s                 8      0.539688   1 C  py        
+    45     -0.533355  10 C  s                22     -0.426346   4 H  s         
+    20     -0.422024   3 H  s                52     -0.398492  12 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.835200D-01
+              MO Center= -6.1D-01,  8.9D-02, -2.8D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.688972   1 C  s                45     -1.585354  10 C  s         
+    24     -0.880626   5 H  s                20     -0.780791   3 H  s         
+    39      0.774514   9 H  s                52      0.752817  12 H  s         
+    22     -0.730290   4 H  s                50      0.727610  11 H  s         
+     7     -0.298363   1 C  px               47     -0.289362  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.922814D-01
+              MO Center=  7.0D-01, -4.1D-01,  1.6D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.566677   6 C  s                35     -0.941074   7 H  s         
+    37     -0.927014   8 H  s                45     -0.828328  10 C  s         
+    52      0.653099  12 H  s                39      0.639552   9 H  s         
+    24      0.614880   5 H  s                 6     -0.577501   1 C  s         
+    20      0.460319   3 H  s                22     -0.434089   4 H  s         
+
+ Vector   23  Occ=0.000000D+00  E= 1.983471D-01
+              MO Center= -4.8D-01, -1.3D-02, -3.3D-02, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30     -0.936615   6 C  s                20      0.892699   3 H  s         
+    22     -0.883507   4 H  s                 9      0.854562   1 C  pz        
+    50     -0.802243  11 H  s                48      0.667273  10 C  pz        
+    39      0.659934   9 H  s                35      0.588206   7 H  s         
+    37      0.479746   8 H  s                45      0.442668  10 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.046729D-01
+              MO Center= -8.3D-01,  4.6D-01, -5.3D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50     -1.055133  11 H  s                39      1.042053   9 H  s         
+    20     -0.945675   3 H  s                22      0.919155   4 H  s         
+    48      0.823567  10 C  pz                9     -0.745585   1 C  pz        
+    47      0.542758  10 C  py                8     -0.438828   1 C  py        
+    44      0.211434  10 C  pz               46     -0.196019  10 C  px        
+
+ Vector   25  Occ=0.000000D+00  E= 2.350355D-01
+              MO Center=  2.5D-01, -8.8D-02,  9.7D-02, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.086391  12 H  s                24      1.023721   5 H  s         
+    46      0.877654  10 C  px               37      0.758223   8 H  s         
+    35     -0.697392   7 H  s                 8      0.621406   1 C  py        
+    22     -0.558345   4 H  s                50      0.511735  11 H  s         
+     7     -0.489755   1 C  px               39      0.477180   9 H  s         
+
+ Vector   26  Occ=0.000000D+00  E= 2.483554D-01
+              MO Center= -2.5D-01, -2.3D-03, -1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.829734   2 C  s                 6     -1.140173   1 C  s         
+    45     -1.039783  10 C  s                 7     -0.936652   1 C  px        
+    47      0.916102  10 C  py               30     -0.677231   6 C  s         
+    16     -0.607121   2 C  px                8     -0.572812   1 C  py        
+    48     -0.502295  10 C  pz               18     -0.322274   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.439949D-01
+              MO Center=  2.7D-01, -1.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.792089   2 C  py                7      1.291289   1 C  px        
+    16      1.258675   2 C  px               32     -1.145856   6 C  py        
+     6      1.114421   1 C  s                37      1.115861   8 H  s         
+    45     -1.103200  10 C  s                47      1.105345  10 C  py        
+    35     -1.084977   7 H  s                18     -0.793425   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.352270D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.854270   6 C  s                16     -2.561930   2 C  px        
+    31     -2.381554   6 C  px               15     -2.323687   2 C  s         
+    18     -1.217675   2 C  pz               17      1.192625   2 C  py        
+    32      1.164078   6 C  py               33     -1.114116   6 C  pz        
+     8     -0.846140   1 C  py               46      0.808514  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.488907D-01
+              MO Center= -3.7D-01,  8.4D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.621648  10 C  px                8      0.574149   1 C  py        
+    42      0.469353  10 C  px                4     -0.446187   1 C  py        
+     9     -0.371222   1 C  pz               23      0.367459   5 H  s         
+    51      0.356569  12 H  s                27     -0.306352   6 C  px        
+     5      0.271340   1 C  pz               47     -0.267583  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.922113D-01
+              MO Center= -1.6D-01, -2.9D-01,  7.7D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.973710   1 C  px                3     -0.626193   1 C  px        
+    32     -0.608710   6 C  py               47      0.542714  10 C  py        
+    46     -0.429518  10 C  px               16      0.420008   2 C  px        
+    31     -0.409705   6 C  px               48     -0.399287  10 C  pz        
+    43     -0.360364  10 C  py               17      0.313990   2 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.015790D-01
+              MO Center=  3.2D-01, -2.3D-01,  1.1D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.577804   6 C  pz               47      0.570394  10 C  py        
+     9      0.548269   1 C  pz               33      0.488004   6 C  pz        
+    14     -0.434392   2 C  pz               43     -0.323723  10 C  py        
+    48      0.323669  10 C  pz               16     -0.310260   2 C  px        
+     7     -0.297793   1 C  px               13     -0.285651   2 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.101050D-01
+              MO Center=  5.3D-02,  1.9D-01, -8.2D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.805184  10 C  py               16      0.789216   2 C  px        
+    15     -0.707605   2 C  s                48      0.645360  10 C  pz        
+     7      0.607282   1 C  px                8      0.605118   1 C  py        
+    43      0.531841  10 C  py               30     -0.471032   6 C  s         
+    18      0.467380   2 C  pz                3     -0.461901   1 C  px        
+
+ Vector   33  Occ=0.000000D+00  E= 7.675224D-01
+              MO Center= -3.8D-01,  8.3D-02, -1.3D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.879521   1 C  pz               48     -0.879026  10 C  pz        
+     8      0.543961   1 C  py               44      0.522425  10 C  pz        
+     5     -0.513607   1 C  pz               47     -0.510589  10 C  py        
+    19      0.333927   3 H  s                38     -0.332899   9 H  s         
+     4     -0.324383   1 C  py               21     -0.314247   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.124370D-01
+              MO Center=  7.2D-01, -4.0D-01,  3.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.826097   6 C  pz               29     -0.720892   6 C  pz        
+    32      0.495271   6 C  py               28     -0.434642   6 C  py        
+    18     -0.420090   2 C  pz               14      0.391905   2 C  pz        
+    17     -0.341318   2 C  py               13      0.255945   2 C  py        
+    38     -0.252199   9 H  s                48     -0.246334  10 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.405395D-01
+              MO Center=  1.0D-01, -1.8D-01,  9.4D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.026369   2 C  py               47      0.786397  10 C  py        
+    13     -0.643512   2 C  py                7      0.627446   1 C  px        
+    16      0.596239   2 C  px               48     -0.481132  10 C  pz        
+     8      0.476519   1 C  py               18     -0.440567   2 C  pz        
+    34      0.428346   7 H  s                23      0.382364   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.493814D-01
+              MO Center=  1.2D+00, -6.3D-01,  5.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.672214   8 H  s                31      0.649424   6 C  px        
+     7      0.551881   1 C  px               34     -0.544669   7 H  s         
+    12     -0.507004   2 C  px               30      0.486668   6 C  s         
+    27     -0.468105   6 C  px               46      0.348992  10 C  px        
+    16      0.311083   2 C  px               33      0.296277   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.989182D-01
+              MO Center= -8.5D-02,  9.8D-04, -9.1D-03, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.644212   2 C  px               30     -1.375613   6 C  s         
+    18      1.241013   2 C  pz               46     -1.017303  10 C  px        
+     9     -0.901708   1 C  pz                6      0.784974   1 C  s         
+    45      0.757726  10 C  s                 8      0.643868   1 C  py        
+    24      0.571337   5 H  s                52      0.562667  12 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.309488D-01
+              MO Center= -1.3D-01, -1.5D-02, -9.2D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.108893  10 C  pz                9      0.997455   1 C  pz        
+     8      0.973858   1 C  py               18     -0.938715   2 C  pz        
+    17     -0.911425   2 C  py               16      0.812439   2 C  px        
+    47      0.741635  10 C  py               46     -0.647401  10 C  px        
+    50     -0.647527  11 H  s                22     -0.634198   4 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.724504D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.967040   2 C  px               30     -0.786156   6 C  s         
+    18      0.539094   2 C  pz               38      0.495556   9 H  s         
+    19      0.491229   3 H  s                46     -0.488820  10 C  px        
+    21      0.484291   4 H  s                49      0.485150  11 H  s         
+     8      0.479274   1 C  py               17     -0.480804   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.930098D-01
+              MO Center=  1.4D-01, -1.3D-01,  3.5D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.314846  10 C  px               17     -1.049706   2 C  py        
+     8      0.911932   1 C  py               16     -0.777911   2 C  px        
+    52     -0.771184  12 H  s                24      0.759582   5 H  s         
+     9     -0.724034   1 C  pz                6     -0.715811   1 C  s         
+    35      0.718526   7 H  s                37     -0.709703   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043411D+00
+              MO Center= -7.0D-01,  2.0D-01, -3.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.725332   3 H  s                18      0.686765   2 C  pz        
+    50     -0.634371  11 H  s                39      0.628122   9 H  s         
+    19     -0.591423   3 H  s                22     -0.569615   4 H  s         
+    38     -0.562842   9 H  s                49      0.543176  11 H  s         
+    21      0.537208   4 H  s                14     -0.382941   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.051994D+00
+              MO Center=  8.6D-01, -5.2D-01,  4.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.454404   6 C  py               35      1.297679   7 H  s         
+    37     -1.262609   8 H  s                31      0.912701   6 C  px        
+    46     -0.785135  10 C  px               28     -0.725638   6 C  py        
+    33     -0.602703   6 C  pz                8     -0.587493   1 C  py        
+    22      0.559668   4 H  s                24     -0.510164   5 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.078333D+00
+              MO Center= -9.4D-01,  3.5D-01, -6.2D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.014572   9 H  s                20      1.000986   3 H  s         
+    50      0.916308  11 H  s                22     -0.894202   4 H  s         
+    38      0.631877   9 H  s                19     -0.606949   3 H  s         
+     9      0.589855   1 C  pz               48     -0.562105  10 C  pz        
+    49     -0.550186  11 H  s                21      0.531875   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.086944D+00
+              MO Center= -1.3D-01, -1.3D-01,  7.3D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.803759   5 H  s                51     -0.736469  12 H  s         
+    24     -0.630426   5 H  s                32     -0.564910   6 C  py        
+    52      0.546405  12 H  s                17     -0.490834   2 C  py        
+    31     -0.435172   6 C  px               46      0.427988  10 C  px        
+    16     -0.425719   2 C  px                7     -0.386191   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110389D+00
+              MO Center=  3.5D-01, -1.7D-01,  1.4D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.937716   5 H  s                52      0.938325  12 H  s         
+    51     -0.783861  12 H  s                23     -0.731130   5 H  s         
+    31      0.688018   6 C  px               37     -0.664852   8 H  s         
+    35     -0.601448   7 H  s                27     -0.418679   6 C  px        
+    30      0.382450   6 C  s                 6     -0.353158   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.146341D+00
+              MO Center= -6.5D-01,  3.3D-01, -3.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.861905  12 H  s                 8      0.790053   1 C  py        
+    47      0.779601  10 C  py               24      0.758164   5 H  s         
+    46      0.633955  10 C  px               45      0.569867  10 C  s         
+     6     -0.546925   1 C  s                50     -0.503100  11 H  s         
+    21     -0.493179   4 H  s                49      0.495301  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.165830D+00
+              MO Center=  2.2D-01, -2.1D-01,  1.7D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.727562   2 C  px               30     -1.646837   6 C  s         
+    31      1.385626   6 C  px               17     -1.342186   2 C  py        
+    18      1.321557   2 C  pz               35     -0.720642   7 H  s         
+    15      0.716929   2 C  s                37     -0.714421   8 H  s         
+    45      0.697733  10 C  s                 6      0.677264   1 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.423763D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.295820   6 C  s                26     -1.250175   6 C  s         
+    11     -0.930416   2 C  s                15      0.895486   2 C  s         
+    16     -0.809095   2 C  px               37     -0.610765   8 H  s         
+    35     -0.592418   7 H  s                41     -0.542103  10 C  s         
+     2     -0.539123   1 C  s                45      0.521704  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.511501D+00
+              MO Center=  6.4D-01, -4.2D-01,  3.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.076723   2 C  py               32     -2.204920   6 C  py        
+    16      2.181078   2 C  px               31     -1.415409   6 C  px        
+    45     -1.417925  10 C  s                18     -1.339717   2 C  pz        
+     6      1.330466   1 C  s                33      0.983912   6 C  pz        
+     7      0.857933   1 C  px               35     -0.763363   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.741869D+00
+              MO Center=  4.5D-01, -2.6D-01,  1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.708631   6 C  s                 6     -1.959816   1 C  s         
+    45     -1.857332  10 C  s                15     -1.778413   2 C  s         
+    16     -1.723644   2 C  px               26     -1.308308   6 C  s         
+    41      0.962656  10 C  s                 2      0.927970   1 C  s         
+    31     -0.903783   6 C  px               18     -0.722269   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.911923D+00
+              MO Center=  4.6D-02, -7.9D-02,  2.3D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.938483   2 C  s                45     -2.740676  10 C  s         
+     6     -2.619733   1 C  s                30     -2.183743   6 C  s         
+    11     -1.624675   2 C  s                41      0.972975  10 C  s         
+     2      0.936058   1 C  s                 7     -0.603147   1 C  px        
+    31      0.570966   6 C  px               52      0.500939  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.035240D+00
+              MO Center= -5.3D-01,  1.4D-01, -2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.100576   1 C  s                45     -3.975523  10 C  s         
+    17      2.197511   2 C  py               16      1.611141   2 C  px        
+     2     -1.512893   1 C  s                41      1.472240  10 C  s         
+    18     -0.953412   2 C  pz               32     -0.872909   6 C  py        
+     7      0.762202   1 C  px               47      0.709514  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16240965 y =  -0.23576590 z =   0.09188287
+
+ moments of inertia (a.u.)
+ ------------------
+         215.887239056529         -22.523168752189         -23.881724766759
+         -22.523168752189         251.611631300421          78.890631609740
+         -23.881724766759          78.890631609740         341.931642162969
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.158688     -2.104429     -2.104429      4.050169
+     1   0 1 0      0.063351      3.532517      3.532517     -7.001683
+     1   0 0 1     -0.107468     -1.164837     -1.164837      2.222206
+
+     2   2 0 0    -19.115293    -71.103851    -71.103851    123.092410
+     2   1 1 0      0.265195     -6.927655     -6.927655     14.120504
+     2   1 0 1      0.167718     -7.241370     -7.241370     14.650458
+     2   0 2 0    -19.389226    -61.004248    -61.004248    102.619271
+     2   0 1 1     -0.788787     24.739836     24.739836    -50.268458
+     2   0 0 2    -20.422347    -32.024361    -32.024361     43.626375
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.251439  -1.563299   0.362958   -0.001422  -0.000217   0.000241
+   2 C       0.319113  -0.306574   0.209688   -0.000815   0.000296   0.000745
+   3 H      -2.917047  -2.008182  -1.550650    0.001058   0.000844   0.000247
+   4 H      -3.643972  -0.282255   1.213163   -0.000144   0.000280  -0.000728
+   5 H      -2.177894  -3.310006   1.463646    0.000400   0.000204  -0.000325
+   6 C       2.413901  -1.312078   1.195362   -0.000455  -0.000067   0.000974
+   7 H       2.418496  -3.110787   2.193171    0.001262  -0.002220   0.000361
+   8 H       4.230292  -0.373872   0.981808    0.000611   0.000933  -0.001245
+   9 H      -0.172385   1.776911  -3.248911    0.000431  -0.000854   0.000609
+  10 C       0.362235   2.146990  -1.278914   -0.000737   0.000825  -0.000898
+  11 H      -0.992589   3.514567  -0.507928    0.000439   0.000356  -0.000351
+  12 H       2.242407   3.001710  -1.256653   -0.000628  -0.000380   0.000369
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   7 energy=       -156.372979
+ string: running bead                     8
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:     99.7
+   Time prior to 1st pass:     99.7
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3731035950 -2.76D+02  1.85D-04  8.35D-05    99.7
+ d= 0,ls=0.0,diis     2   -156.3731156903 -1.21D-05  9.31D-05  1.04D-05    99.8
+ d= 0,ls=0.0,diis     3   -156.3731153278  3.63D-07  5.85D-05  1.28D-05    99.8
+ d= 0,ls=0.0,diis     4   -156.3731169764 -1.65D-06  1.12D-05  6.06D-07    99.8
+ d= 0,ls=0.0,diis     5   -156.3731170577 -8.13D-08  2.08D-06  6.39D-09    99.9
+
+
+         Total DFT energy =     -156.373117057700
+      One electron energy =     -444.500976958360
+           Coulomb energy =      193.515347420395
+    Exchange-Corr. energy =      -24.587549839155
+ Nuclear repulsion energy =      119.200062319421
+
+ Numeric. integr. density =       31.999994662205
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.013019D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.0D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985526   2 C  s                11      0.109935   2 C  s         
+    15     -0.094716   2 C  s                30      0.032974   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011304D+01
+              MO Center= -7.4D-01, -2.0D-01, -9.0D-02, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.812040   1 C  s                40     -0.560318  10 C  s         
+     2      0.093964   1 C  s                 6     -0.082374   1 C  s         
+    41     -0.065787  10 C  s                45      0.060079  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011249D+01
+              MO Center= -2.5D-01,  5.0D-01, -4.0D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.811345  10 C  s                 1      0.559330   1 C  s         
+    41      0.091284  10 C  s                45     -0.072994  10 C  s         
+     2      0.061982   1 C  s                 6     -0.047257   1 C  s         
+    10      0.027142   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010216D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985066   6 C  s                26      0.106400   6 C  s         
+    30     -0.080795   6 C  s                15      0.025152   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.026369D-01
+              MO Center=  1.1D-01, -1.4D-01,  5.8D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.332593   2 C  s                 6      0.240702   1 C  s         
+    45      0.239461  10 C  s                30      0.198642   6 C  s         
+    11      0.171571   2 C  s                10     -0.161892   2 C  s         
+    26      0.113200   6 C  s                25     -0.102548   6 C  s         
+     1     -0.099775   1 C  s                40     -0.099897  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.901398D-01
+              MO Center= -4.8D-01,  7.5D-02, -2.0D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.475547   1 C  s                45     -0.447912  10 C  s         
+     1     -0.155819   1 C  s                 2      0.147310   1 C  s         
+    40      0.146699  10 C  s                41     -0.138479  10 C  s         
+    13     -0.105856   2 C  py               23      0.095246   5 H  s         
+    51     -0.091417  12 H  s                19      0.087836   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.784537D-01
+              MO Center=  4.3D-01, -2.1D-01,  1.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.416658   6 C  s                45     -0.314162  10 C  s         
+     6     -0.268485   1 C  s                26      0.172822   6 C  s         
+    25     -0.163878   6 C  s                12      0.158425   2 C  px        
+    40      0.102593  10 C  s                41     -0.098534  10 C  s         
+    34      0.094919   7 H  s                36      0.094179   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.202865D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.464394   2 C  s                30     -0.283429   6 C  s         
+     6     -0.187449   1 C  s                45     -0.184639  10 C  s         
+    27     -0.177329   6 C  px                3      0.139899   1 C  px        
+    43     -0.139914  10 C  py               11      0.138848   2 C  s         
+    10     -0.134599   2 C  s                34     -0.127330   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.512524D-01
+              MO Center=  4.4D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.216794   6 C  py                3     -0.174189   1 C  px        
+    13      0.158630   2 C  py               34     -0.146917   7 H  s         
+    32      0.140240   6 C  py               36      0.140120   8 H  s         
+    27      0.137896   6 C  px               42      0.121309  10 C  px        
+    12      0.120427   2 C  px               35     -0.118782   7 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.435013D-01
+              MO Center=  1.5D-01, -1.9D-01,  1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.197699   1 C  py               12     -0.187047   2 C  px        
+    42     -0.187298  10 C  px               27      0.185652   6 C  px        
+    23     -0.154171   5 H  s                51     -0.147918  12 H  s         
+     8      0.141547   1 C  py               46     -0.137695  10 C  px        
+    30      0.125765   6 C  s                16     -0.124065   2 C  px        
+
+ Vector   11  Occ=2.000000D+00  E=-4.300791D-01
+              MO Center= -5.7D-01,  1.9D-01, -3.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.211880  10 C  pz                5      0.210525   1 C  pz        
+    48      0.156394  10 C  pz                9      0.154761   1 C  pz        
+    38     -0.140390   9 H  s                19     -0.138317   3 H  s         
+    21      0.135355   4 H  s                49      0.134952  11 H  s         
+    14      0.133975   2 C  pz                4      0.128979   1 C  py        
+
+ Vector   12  Occ=2.000000D+00  E=-3.844567D-01
+              MO Center= -7.4D-01,  2.5D-01, -3.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.239638   1 C  pz               44     -0.234426  10 C  pz        
+     9      0.191618   1 C  pz               48     -0.187210  10 C  pz        
+    38      0.166398   9 H  s                19     -0.164342   3 H  s         
+    21      0.159312   4 H  s                49     -0.155835  11 H  s         
+    39      0.151063   9 H  s                20     -0.149080   3 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.693014D-01
+              MO Center=  4.6D-02, -1.1D-01,  4.6D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.243013  10 C  px                4      0.196126   1 C  py        
+    46      0.190996  10 C  px               23     -0.174347   5 H  s         
+    51      0.173378  12 H  s                24     -0.164753   5 H  s         
+    52      0.163497  12 H  s                 8      0.154787   1 C  py        
+    28     -0.153073   6 C  py                5     -0.131109   1 C  pz        
+
+ Vector   14  Occ=2.000000D+00  E=-3.650129D-01
+              MO Center= -6.7D-02, -7.8D-03, -4.2D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.229429   2 C  px               27     -0.205203   6 C  px        
+     3     -0.202431   1 C  px               42     -0.182785  10 C  px        
+     7     -0.156368   1 C  px               46     -0.156280  10 C  px        
+    16      0.144168   2 C  px               50      0.116172  11 H  s         
+    31     -0.112865   6 C  px               14      0.110805   2 C  pz        
+
+ Vector   15  Occ=2.000000D+00  E=-3.338506D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.227859   2 C  py               43     -0.219316  10 C  py        
+     3     -0.204050   1 C  px               47     -0.171567  10 C  py        
+    12      0.157631   2 C  px                7     -0.156632   1 C  px        
+    17      0.157402   2 C  py               35      0.153272   7 H  s         
+    37     -0.153838   8 H  s                 4     -0.151324   1 C  py        
+
+ Vector   16  Occ=2.000000D+00  E=-2.416082D-01
+              MO Center=  5.9D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.325875   6 C  pz               29      0.300539   6 C  pz        
+    18      0.267041   2 C  pz               14      0.262664   2 C  pz        
+    32      0.185109   6 C  py               28      0.171357   6 C  py        
+    13      0.155981   2 C  py               17      0.155004   2 C  py        
+    20      0.126156   3 H  s                39      0.126366   9 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.554494D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.549270   6 C  pz               18      0.522390   2 C  pz        
+    14      0.319271   2 C  pz               32     -0.313841   6 C  py        
+    17      0.311923   2 C  py               29     -0.293943   6 C  pz        
+    39      0.275323   9 H  s                20      0.273233   3 H  s         
+    22     -0.248717   4 H  s                50     -0.242046  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.197177D-01
+              MO Center= -1.8D-01,  2.6D-02, -1.0D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.240302   1 C  s                45      1.228682  10 C  s         
+    52     -0.694975  12 H  s                24     -0.680003   5 H  s         
+    30      0.664345   6 C  s                22     -0.633267   4 H  s         
+    20     -0.623233   3 H  s                50     -0.625803  11 H  s         
+    39     -0.614815   9 H  s                37     -0.540766   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.579155D-01
+              MO Center= -1.6D-01,  1.7D-01, -1.7D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.819387  12 H  s                46     -0.807380  10 C  px        
+    24      0.734823   5 H  s                50     -0.689584  11 H  s         
+    39     -0.672155   9 H  s                22     -0.649131   4 H  s         
+    20     -0.608548   3 H  s                37      0.547315   8 H  s         
+     8      0.501184   1 C  py                7     -0.444914   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.658888D-01
+              MO Center=  5.3D-01, -5.2D-01,  3.8D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.020074   7 H  s                37     -0.893345   8 H  s         
+    32      0.665770   6 C  py               24      0.580342   5 H  s         
+     6      0.540122   1 C  s                45     -0.533882  10 C  s         
+     8      0.530052   1 C  py               52     -0.429134  12 H  s         
+    20     -0.411266   3 H  s                22     -0.410386   4 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.833951D-01
+              MO Center= -6.1D-01,  1.2D-01, -2.8D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.677686   1 C  s                45     -1.601783  10 C  s         
+    24     -0.859854   5 H  s                20     -0.770771   3 H  s         
+    39      0.772460   9 H  s                52      0.770174  12 H  s         
+    22     -0.745767   4 H  s                50      0.733690  11 H  s         
+     7     -0.304548   1 C  px               47     -0.296022  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.932271D-01
+              MO Center=  8.5D-01, -5.0D-01,  2.8D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.667308   6 C  s                35     -0.999070   7 H  s         
+    37     -0.977291   8 H  s                45     -0.830419  10 C  s         
+    52      0.679043  12 H  s                 6     -0.652340   1 C  s         
+    24      0.654168   5 H  s                39      0.537230   9 H  s         
+    20      0.397317   3 H  s                 8      0.378718   1 C  py        
+
+ Vector   23  Occ=0.000000D+00  E= 1.978621D-01
+              MO Center= -5.9D-01,  1.1D-01, -1.4D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22     -0.908670   4 H  s                20      0.898173   3 H  s         
+    50     -0.860847  11 H  s                 9      0.853998   1 C  pz        
+    30     -0.766407   6 C  s                39      0.752264   9 H  s         
+    48      0.730000  10 C  pz               35      0.478925   7 H  s         
+    47      0.440479  10 C  py                8      0.406003   1 C  py        
+
+ Vector   24  Occ=0.000000D+00  E= 2.044142D-01
+              MO Center= -8.7D-01,  4.2D-01, -5.1D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.033893  11 H  s                39     -1.024580   9 H  s         
+    20      0.966072   3 H  s                22     -0.946011   4 H  s         
+    48     -0.814229  10 C  pz                9      0.767032   1 C  pz        
+    47     -0.520161  10 C  py                8      0.452157   1 C  py        
+    44     -0.209539  10 C  pz                5      0.199604   1 C  pz        
+
+ Vector   25  Occ=0.000000D+00  E= 2.351860D-01
+              MO Center=  2.5D-01, -1.2D-01,  1.0D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.078556  12 H  s                24      1.032840   5 H  s         
+    46      0.878637  10 C  px               37      0.756354   8 H  s         
+    35     -0.710777   7 H  s                 8      0.607699   1 C  py        
+    22     -0.537017   4 H  s                 7     -0.509003   1 C  px        
+    50      0.504089  11 H  s                39      0.482443   9 H  s         
+
+ Vector   26  Occ=0.000000D+00  E= 2.484453D-01
+              MO Center= -2.5D-01,  6.1D-03, -1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.833912   2 C  s                 6     -1.125872   1 C  s         
+    45     -1.053161  10 C  s                 7     -0.923164   1 C  px        
+    47      0.924112  10 C  py               30     -0.680309   6 C  s         
+    16     -0.603035   2 C  px                8     -0.586083   1 C  py        
+    48     -0.507214  10 C  pz               18     -0.312668   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.442159D-01
+              MO Center=  2.6D-01, -2.0D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.798801   2 C  py                7      1.295458   1 C  px        
+    16      1.261368   2 C  px               32     -1.144798   6 C  py        
+     6      1.118487   1 C  s                37      1.112332   8 H  s         
+    45     -1.109577  10 C  s                47      1.106675  10 C  py        
+    35     -1.090185   7 H  s                18     -0.794989   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.357868D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.853804   6 C  s                16     -2.552113   2 C  px        
+    31     -2.379251   6 C  px               15     -2.328577   2 C  s         
+    18     -1.233930   2 C  pz               17      1.194517   2 C  py        
+    32      1.151789   6 C  py               33     -1.139646   6 C  pz        
+     8     -0.842465   1 C  py               46      0.809653  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.487434D-01
+              MO Center= -3.7D-01,  8.8D-02, -1.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.626441  10 C  px                8      0.577842   1 C  py        
+    42      0.471122  10 C  px                4     -0.449593   1 C  py        
+     9     -0.367047   1 C  pz               23      0.365805   5 H  s         
+    51      0.358113  12 H  s                27     -0.300116   6 C  px        
+     5      0.270535   1 C  pz               47     -0.265073  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.924246D-01
+              MO Center= -1.2D-01, -2.3D-01,  5.6D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.946825   1 C  px                3     -0.605578   1 C  px        
+    32     -0.606730   6 C  py               47      0.580414  10 C  py        
+    31     -0.414700   6 C  px               46     -0.416107  10 C  px        
+    48     -0.416187  10 C  pz               43     -0.384886  10 C  py        
+    16      0.378260   2 C  px               17      0.336574   2 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.018887D-01
+              MO Center=  3.4D-01, -2.5D-01,  1.5D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.568707   6 C  pz                9      0.536424   1 C  pz        
+    33      0.487347   6 C  pz               47      0.474259  10 C  py        
+    14     -0.452781   2 C  pz               48      0.392616  10 C  pz        
+    13     -0.289340   2 C  py                5     -0.268256   1 C  pz        
+    43     -0.264381  10 C  py               32      0.261074   6 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.099209D-01
+              MO Center= -1.5D-03,  1.5D-01, -8.9D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.835039   2 C  px               47     -0.836558  10 C  py        
+    15     -0.719362   2 C  s                 7      0.668209   1 C  px        
+     8      0.598449   1 C  py               48      0.596953  10 C  pz        
+    43      0.547193  10 C  py                3     -0.501913   1 C  px        
+    30     -0.494254   6 C  s                18      0.470297   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.677317D-01
+              MO Center= -3.7D-01,  8.1D-02, -1.4D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.882186   1 C  pz               48     -0.880348  10 C  pz        
+     8      0.537613   1 C  py               44      0.519881  10 C  pz        
+     5     -0.514737   1 C  pz               47     -0.515436  10 C  py        
+    19      0.329897   3 H  s                38     -0.328600   9 H  s         
+     4     -0.318018   1 C  py               21     -0.317556   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.127863D-01
+              MO Center=  7.2D-01, -4.1D-01,  3.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.829818   6 C  pz               29     -0.722434   6 C  pz        
+    32      0.495814   6 C  py               18     -0.449921   2 C  pz        
+    28     -0.433278   6 C  py               14      0.403410   2 C  pz        
+    17     -0.327223   2 C  py               13      0.254371   2 C  py        
+    38     -0.250331   9 H  s                19     -0.242879   3 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.413161D-01
+              MO Center=  5.1D-02, -1.5D-01,  5.8D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.031967   2 C  py               47      0.796720  10 C  py        
+     7      0.655182   1 C  px               13     -0.639365   2 C  py        
+    16      0.631376   2 C  px                8      0.491055   1 C  py        
+    48     -0.474329  10 C  pz               18     -0.448611   2 C  pz        
+    23      0.388439   5 H  s                34      0.388307   7 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.490920D-01
+              MO Center=  1.2D+00, -6.6D-01,  6.0D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.675528   8 H  s                31      0.657205   6 C  px        
+    34     -0.570855   7 H  s                 7      0.514467   1 C  px        
+    30      0.498634   6 C  s                12     -0.486711   2 C  px        
+    27     -0.471864   6 C  px               46      0.339966  10 C  px        
+    33      0.305297   6 C  pz               16      0.270886   2 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.997912D-01
+              MO Center= -9.5D-02, -4.8D-03, -2.7D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.719353   2 C  px               30     -1.426757   6 C  s         
+    18      1.140848   2 C  pz               46     -1.082888  10 C  px        
+     9     -0.822531   1 C  pz                6      0.799298   1 C  s         
+    45      0.775786  10 C  s                 8      0.718735   1 C  py        
+    17     -0.656354   2 C  py               24      0.588216   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.302040D-01
+              MO Center= -1.3D-01, -1.9D-02, -8.3D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.163696  10 C  pz                9      1.086509   1 C  pz        
+    18     -1.050611   2 C  pz                8      0.901705   1 C  py        
+    17     -0.863481   2 C  py               47      0.747139  10 C  py        
+    16      0.643376   2 C  px               50     -0.618002  11 H  s         
+    22     -0.607742   4 H  s                46     -0.531797  10 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 9.723100D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.967851   2 C  px               30     -0.780942   6 C  s         
+    18      0.521102   2 C  pz               38      0.495177   9 H  s         
+    46     -0.497427  10 C  px               19      0.490568   3 H  s         
+    21      0.485858   4 H  s                49      0.487345  11 H  s         
+    17     -0.474901   2 C  py                8      0.470610   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.931404D-01
+              MO Center=  1.3D-01, -1.3D-01,  4.2D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.317300  10 C  px               17     -1.053265   2 C  py        
+     8      0.921520   1 C  py               52     -0.769313  12 H  s         
+    16     -0.764212   2 C  px               24      0.762820   5 H  s         
+     9     -0.716323   1 C  pz                6     -0.712446   1 C  s         
+    35      0.713055   7 H  s                37     -0.707668   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043730D+00
+              MO Center= -7.3D-01,  2.2D-01, -3.8D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.705764   3 H  s                18      0.682210   2 C  pz        
+    50     -0.638409  11 H  s                39      0.631453   9 H  s         
+    22     -0.600830   4 H  s                19     -0.586211   3 H  s         
+    38     -0.563202   9 H  s                21      0.550088   4 H  s         
+    49      0.550877  11 H  s                14     -0.382878   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.052186D+00
+              MO Center=  9.0D-01, -5.3D-01,  4.8D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.456935   6 C  py               35      1.305510   7 H  s         
+    37     -1.282071   8 H  s                31      0.944152   6 C  px        
+    46     -0.780597  10 C  px               28     -0.726415   6 C  py        
+    33     -0.616005   6 C  pz                8     -0.575927   1 C  py        
+    24     -0.509783   5 H  s                22      0.507201   4 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077984D+00
+              MO Center= -9.7D-01,  3.7D-01, -5.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -0.998981   9 H  s                20      0.989367   3 H  s         
+    50      0.933310  11 H  s                22     -0.916691   4 H  s         
+    38      0.618457   9 H  s                19     -0.599898   3 H  s         
+     9      0.592048   1 C  pz               48     -0.571469  10 C  pz        
+    49     -0.563852  11 H  s                21      0.549763   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.086469D+00
+              MO Center= -1.1D-01, -1.0D-01,  3.7D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.791585   5 H  s                51     -0.748847  12 H  s         
+    24     -0.614408   5 H  s                32     -0.560696   6 C  py        
+    52      0.560383  12 H  s                17     -0.501745   2 C  py        
+    46      0.428605  10 C  px               31     -0.420284   6 C  px        
+    16     -0.411472   2 C  px                7     -0.377568   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110233D+00
+              MO Center=  3.3D-01, -2.0D-01,  1.5D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.944098   5 H  s                52      0.938864  12 H  s         
+    51     -0.776581  12 H  s                23     -0.745152   5 H  s         
+    31      0.676093   6 C  px               37     -0.652910   8 H  s         
+    35     -0.604675   7 H  s                27     -0.414608   6 C  px        
+    30      0.387715   6 C  s                 6     -0.340286   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.145478D+00
+              MO Center= -6.5D-01,  3.1D-01, -3.7D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.854313  12 H  s                 8      0.793626   1 C  py        
+    24      0.774127   5 H  s                47      0.763878  10 C  py        
+    46      0.632711  10 C  px               45      0.562616  10 C  s         
+     6     -0.546845   1 C  s                49      0.490827  11 H  s         
+    50     -0.489725  11 H  s                19     -0.486132   3 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.166077D+00
+              MO Center=  2.4D-01, -2.1D-01,  1.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.729173   2 C  px               30     -1.647179   6 C  s         
+    31      1.389289   6 C  px               18      1.339362   2 C  pz        
+    17     -1.329982   2 C  py               35     -0.726228   7 H  s         
+    37     -0.721220   8 H  s                15      0.717231   2 C  s         
+    45      0.691769  10 C  s                 6      0.674096   1 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.423438D+00
+              MO Center=  4.8D-01, -3.1D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.291786   6 C  s                26     -1.249552   6 C  s         
+    11     -0.930519   2 C  s                15      0.897912   2 C  s         
+    16     -0.800882   2 C  px               37     -0.609591   8 H  s         
+    35     -0.596233   7 H  s                 2     -0.540068   1 C  s         
+    41     -0.541954  10 C  s                45      0.519308  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.513113D+00
+              MO Center=  6.4D-01, -4.1D-01,  3.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.086984   2 C  py               32     -2.194626   6 C  py        
+    16      2.178171   2 C  px               31     -1.442489   6 C  px        
+    45     -1.405799  10 C  s                 6      1.344062   1 C  s         
+    18     -1.349249   2 C  pz               33      0.977459   6 C  pz        
+     7      0.862654   1 C  px               35     -0.754817   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742169D+00
+              MO Center=  4.5D-01, -2.7D-01,  2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.720418   6 C  s                 6     -1.939930   1 C  s         
+    45     -1.866657  10 C  s                15     -1.790702   2 C  s         
+    16     -1.700564   2 C  px               26     -1.310778   6 C  s         
+    41      0.955984  10 C  s                 2      0.930419   1 C  s         
+    31     -0.923941   6 C  px               18     -0.752619   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.912327D+00
+              MO Center=  4.2D-02, -8.6D-02,  2.0D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.937200   2 C  s                45     -2.726506  10 C  s         
+     6     -2.642527   1 C  s                30     -2.179081   6 C  s         
+    11     -1.622970   2 C  s                41      0.969415  10 C  s         
+     2      0.944498   1 C  s                 7     -0.606173   1 C  px        
+    31      0.572972   6 C  px               52      0.501353  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034727D+00
+              MO Center= -5.2D-01,  1.5D-01, -2.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.090482   1 C  s                45     -4.001758  10 C  s         
+    17      2.218307   2 C  py               16      1.605566   2 C  px        
+     2     -1.506029   1 C  s                41      1.477552  10 C  s         
+    18     -0.966358   2 C  pz               32     -0.872645   6 C  py        
+     7      0.760988   1 C  px               47      0.716178  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16316426 y =  -0.23638420 z =   0.08888679
+
+ moments of inertia (a.u.)
+ ------------------
+         216.383008723963         -22.846339095194         -24.116895572148
+         -22.846339095194         251.380800878950          79.049760552815
+         -24.116895572148          79.049760552815         341.552971188786
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.159955     -2.111502     -2.111502      4.063049
+     1   0 1 0      0.068047      3.540120      3.540120     -7.012193
+     1   0 0 1     -0.098517     -1.133069     -1.133069      2.167622
+
+     2   2 0 0    -19.118277    -70.934460    -70.934460    122.750644
+     2   1 1 0      0.281883     -7.028663     -7.028663     14.339210
+     2   1 0 1      0.184191     -7.314307     -7.314307     14.812805
+     2   0 2 0    -19.403004    -61.063278    -61.063278    102.723552
+     2   0 1 1     -0.794021     24.787677     24.787677    -50.369376
+     2   0 0 2    -20.400857    -32.128025    -32.128025     43.855192
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.246994  -1.568015   0.359393   -0.001004  -0.000138   0.000138
+   2 C       0.322236  -0.310338   0.194904   -0.000657   0.000185   0.000462
+   3 H      -2.939400  -1.999638  -1.547812    0.000764   0.000627   0.000249
+   4 H      -3.627591  -0.293966   1.239452   -0.000019   0.000190  -0.000545
+   5 H      -2.163345  -3.322622   1.447235    0.000298   0.000186  -0.000265
+   6 C       2.410792  -1.308922   1.198827   -0.000514   0.000024   0.000563
+   7 H       2.399598  -3.098047   2.211471    0.000925  -0.001688   0.000399
+   8 H       4.229958  -0.373134   1.005767    0.000578   0.000734  -0.000855
+   9 H      -0.212447   1.801831  -3.246383    0.000330  -0.000646   0.000329
+  10 C       0.362703   2.148270  -1.283004   -0.000521   0.000675  -0.000597
+  11 H      -0.966406   3.520058  -0.474481    0.000367   0.000195  -0.000169
+  12 H       2.250264   2.987357  -1.288339   -0.000547  -0.000342   0.000291
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   8 energy=       -156.373117
+ string: running bead                     9
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:    100.1
+   Time prior to 1st pass:    100.1
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3732045945 -2.76D+02  1.09D-04  3.03D-05   100.2
+ d= 0,ls=0.0,diis     2   -156.3732087467 -4.15D-06  5.88D-05  4.31D-06   100.2
+ d= 0,ls=0.0,diis     3   -156.3732086613  8.54D-08  3.60D-05  4.78D-06   100.3
+ d= 0,ls=0.0,diis     4   -156.3732092729 -6.12D-07  7.23D-06  2.48D-07   100.3
+
+
+         Total DFT energy =     -156.373209272941
+      One electron energy =     -444.516635662063
+           Coulomb energy =      193.522938396608
+    Exchange-Corr. energy =      -24.588057885325
+ Nuclear repulsion energy =      119.208545877840
+
+ Numeric. integr. density =       31.999995185868
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.013014D+01
+              MO Center=  1.7D-01, -1.7D-01,  9.6D-02, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985521   2 C  s                11      0.109937   2 C  s         
+    15     -0.094767   2 C  s                30      0.033048   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011306D+01
+              MO Center= -6.0D-01,  9.3D-04, -1.8D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.749509   1 C  s                40     -0.641602  10 C  s         
+     2      0.086983   1 C  s                 6     -0.076914   1 C  s         
+    41     -0.074899  10 C  s                45      0.067316  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011255D+01
+              MO Center= -3.9D-01,  3.0D-01, -3.1D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.748726  10 C  s                 1      0.640696   1 C  s         
+    41      0.083965  10 C  s                 2      0.071413   1 C  s         
+    45     -0.066467  10 C  s                 6     -0.055497   1 C  s         
+    10      0.027800   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010195D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.4D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985078   6 C  s                26      0.106413   6 C  s         
+    30     -0.080846   6 C  s                15      0.025150   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.026968D-01
+              MO Center=  1.1D-01, -1.4D-01,  5.9D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.332892   2 C  s                 6      0.240191   1 C  s         
+    45      0.239355  10 C  s                30      0.198837   6 C  s         
+    11      0.171692   2 C  s                10     -0.161979   2 C  s         
+    26      0.113504   6 C  s                25     -0.102815   6 C  s         
+     1     -0.099702   1 C  s                40     -0.099706  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.902164D-01
+              MO Center= -4.6D-01,  9.9D-02, -2.1D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.469321   1 C  s                45     -0.454380  10 C  s         
+     1     -0.153815   1 C  s                40      0.148891  10 C  s         
+     2      0.145418   1 C  s                41     -0.140652  10 C  s         
+    13     -0.107872   2 C  py               23      0.094360   5 H  s         
+    51     -0.092332  12 H  s                19      0.086400   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.784333D-01
+              MO Center=  4.1D-01, -2.4D-01,  1.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.416805   6 C  s                45     -0.304440  10 C  s         
+     6     -0.279638   1 C  s                26      0.172820   6 C  s         
+    25     -0.163898   6 C  s                12      0.159745   2 C  px        
+    40      0.099490  10 C  s                41     -0.095638  10 C  s         
+    34      0.094930   7 H  s                36      0.094528   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.205019D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.464162   2 C  s                30     -0.283419   6 C  s         
+     6     -0.186774   1 C  s                45     -0.185147  10 C  s         
+    27     -0.176668   6 C  px                3      0.139548   1 C  px        
+    43     -0.140162  10 C  py               11      0.138864   2 C  s         
+    10     -0.134577   2 C  s                34     -0.126937   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.514887D-01
+              MO Center=  4.4D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.214402   6 C  py                3     -0.173871   1 C  px        
+    13      0.160503   2 C  py               34     -0.145256   7 H  s         
+    27      0.142899   6 C  px               36      0.141868   8 H  s         
+    32      0.138651   6 C  py               42      0.117616  10 C  px        
+    12      0.116930   2 C  px               35     -0.117507   7 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.434374D-01
+              MO Center=  1.6D-01, -1.8D-01,  9.9D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.196533   1 C  py               12     -0.190427   2 C  px        
+    42     -0.190842  10 C  px               27      0.182912   6 C  px        
+    23     -0.152494   5 H  s                51     -0.149182  12 H  s         
+     8      0.140667   1 C  py               46     -0.140256  10 C  px        
+    16     -0.126148   2 C  px               30      0.125288   6 C  s         
+
+ Vector   11  Occ=2.000000D+00  E=-4.298821D-01
+              MO Center= -5.7D-01,  1.9D-01, -2.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.211806   1 C  pz               44      0.212165  10 C  pz        
+     9      0.155938   1 C  pz               48      0.156603  10 C  pz        
+    38     -0.138779   9 H  s                19     -0.137630   3 H  s         
+    21      0.136457   4 H  s                49      0.135907  11 H  s         
+    14      0.134519   2 C  pz                4      0.127951   1 C  py        
+
+ Vector   12  Occ=2.000000D+00  E=-3.843846D-01
+              MO Center= -7.4D-01,  2.6D-01, -3.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.237953   1 C  pz               44     -0.235673  10 C  pz        
+     9      0.190378   1 C  pz               48     -0.188419  10 C  pz        
+    38      0.164286   9 H  s                19     -0.162552   3 H  s         
+    21      0.160772   4 H  s                49     -0.158618  11 H  s         
+    39      0.149288   9 H  s                20     -0.147536   3 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.692091D-01
+              MO Center=  4.9D-02, -1.1D-01,  3.5D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.243760  10 C  px                4      0.195437   1 C  py        
+    46      0.191758  10 C  px               23     -0.174272   5 H  s         
+    51      0.174113  12 H  s                24     -0.164764   5 H  s         
+    52      0.164415  12 H  s                 8      0.154201   1 C  py        
+    28     -0.153938   6 C  py                5     -0.132386   1 C  pz        
+
+ Vector   14  Occ=2.000000D+00  E=-3.648542D-01
+              MO Center= -7.8D-02, -2.6D-02, -4.3D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.228055   2 C  px               27     -0.204549   6 C  px        
+     3     -0.203297   1 C  px               42     -0.180287  10 C  px        
+     7     -0.157259   1 C  px               46     -0.154320  10 C  px        
+    16      0.143368   2 C  px               14      0.112521   2 C  pz        
+    31     -0.112571   6 C  px               50      0.112955  11 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.341866D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.227408   2 C  py               43     -0.220405  10 C  py        
+     3     -0.204846   1 C  px               47     -0.172378  10 C  py        
+    12      0.158067   2 C  px                7     -0.157034   1 C  px        
+    17      0.157091   2 C  py               35      0.153501   7 H  s         
+    37     -0.153783   8 H  s                 4     -0.149967   1 C  py        
+
+ Vector   16  Occ=2.000000D+00  E=-2.416711D-01
+              MO Center=  5.9D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.323110   6 C  pz               29      0.298184   6 C  pz        
+    18      0.265355   2 C  pz               14      0.262325   2 C  pz        
+    32      0.188075   6 C  py               28      0.173886   6 C  py        
+    13      0.156195   2 C  py               17      0.156287   2 C  py        
+    20      0.125600   3 H  s                39      0.125855   9 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.562260D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.545863   6 C  pz               18      0.522733   2 C  pz        
+    14      0.318350   2 C  pz               32     -0.318512   6 C  py        
+    17      0.311928   2 C  py               29     -0.292557   6 C  pz        
+    39      0.268077   9 H  s                20      0.266059   3 H  s         
+    22     -0.255082   4 H  s                50     -0.250779  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.198578D-01
+              MO Center= -1.9D-01,  1.7D-02, -1.0D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.238619   1 C  s                45      1.232691  10 C  s         
+    52     -0.695514  12 H  s                24     -0.687379   5 H  s         
+    30      0.663755   6 C  s                22     -0.627041   4 H  s         
+    20     -0.622774   3 H  s                50     -0.623640  11 H  s         
+    39     -0.617857   9 H  s                37     -0.534117   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.579795D-01
+              MO Center= -2.1D-01,  1.1D-01, -1.5D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.802696  12 H  s                46     -0.797436  10 C  px        
+    24      0.757154   5 H  s                50     -0.674597  11 H  s         
+    39     -0.671114   9 H  s                22     -0.654651   4 H  s         
+    20     -0.631127   3 H  s                 8      0.519625   1 C  py        
+    37      0.505348   8 H  s                 7     -0.444295   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.658834D-01
+              MO Center=  5.7D-01, -4.6D-01,  3.5D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.991184   7 H  s                37     -0.923736   8 H  s         
+    32      0.653933   6 C  py               24      0.551294   5 H  s         
+     6      0.540481   1 C  s                45     -0.537831  10 C  s         
+     8      0.513884   1 C  py               52     -0.467567  12 H  s         
+    31      0.417234   6 C  px               46      0.403614  10 C  px        
+
+ Vector   21  Occ=0.000000D+00  E= 1.831984D-01
+              MO Center= -5.9D-01,  1.5D-01, -2.8D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.660392   1 C  s                45     -1.619382  10 C  s         
+    24     -0.837542   5 H  s                52      0.791316  12 H  s         
+    39      0.767698   9 H  s                20     -0.761470   3 H  s         
+    22     -0.755695   4 H  s                50      0.741361  11 H  s         
+     7     -0.310392   1 C  px               47     -0.305043  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.940142D-01
+              MO Center=  1.0D+00, -5.9D-01,  4.4D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.786972   6 C  s                35     -1.064923   7 H  s         
+    37     -1.046014   8 H  s                45     -0.839007  10 C  s         
+     6     -0.742719   1 C  s                52      0.710141  12 H  s         
+    24      0.697317   5 H  s                39      0.363586   9 H  s         
+    16     -0.334670   2 C  px               18     -0.300988   2 C  pz        
+
+ Vector   23  Occ=0.000000D+00  E= 1.976143D-01
+              MO Center= -7.6D-01,  2.5D-01, -2.9D-01, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22     -0.941021   4 H  s                20      0.923693   3 H  s         
+    50     -0.916760  11 H  s                 9      0.856137   1 C  pz        
+    39      0.857699   9 H  s                48      0.793220  10 C  pz        
+    47      0.476182  10 C  py               30     -0.453782   6 C  s         
+     8      0.451504   1 C  py               18     -0.421330   2 C  pz        
+
+ Vector   24  Occ=0.000000D+00  E= 2.040418D-01
+              MO Center= -9.0D-01,  3.9D-01, -4.9D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.014375  11 H  s                39     -1.006227   9 H  s         
+    20      0.982068   3 H  s                22     -0.968890   4 H  s         
+    48     -0.803705  10 C  pz                9      0.784196   1 C  pz        
+    47     -0.500138  10 C  py                8      0.464748   1 C  py        
+    44     -0.207438  10 C  pz                5      0.203877   1 C  pz        
+
+ Vector   25  Occ=0.000000D+00  E= 2.353273D-01
+              MO Center=  2.5D-01, -1.6D-01,  1.1D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.067205  12 H  s                24      1.042069   5 H  s         
+    46      0.877424  10 C  px               37      0.753521   8 H  s         
+    35     -0.728142   7 H  s                 8      0.592501   1 C  py        
+     7     -0.530774   1 C  px               22     -0.516356   4 H  s         
+    50      0.495669  11 H  s                39      0.489046   9 H  s         
+
+ Vector   26  Occ=0.000000D+00  E= 2.485454D-01
+              MO Center= -2.4D-01,  1.5D-02, -1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.837872   2 C  s                 6     -1.106332   1 C  s         
+    45     -1.065724  10 C  s                47      0.931605  10 C  py        
+     7     -0.907243   1 C  px               30     -0.688547   6 C  s         
+     8     -0.599758   1 C  py               16     -0.595357   2 C  px        
+    48     -0.514599  10 C  pz               18     -0.303509   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.445338D-01
+              MO Center=  2.6D-01, -2.0D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.805615   2 C  py                7      1.300013   1 C  px        
+    16      1.264435   2 C  px               32     -1.142491   6 C  py        
+     6      1.122052   1 C  s                45     -1.116029  10 C  s         
+    37      1.108616   8 H  s                47      1.107744  10 C  py        
+    35     -1.096715   7 H  s                18     -0.798336   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.362237D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.852143   6 C  s                16     -2.539206   2 C  px        
+    31     -2.374620   6 C  px               15     -2.333401   2 C  s         
+    18     -1.253626   2 C  pz               17      1.196707   2 C  py        
+    33     -1.168075   6 C  pz               32      1.139355   6 C  py        
+     8     -0.837403   1 C  py               46      0.810446  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.485532D-01
+              MO Center= -3.8D-01,  9.2D-02, -1.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.631078  10 C  px                8      0.580890   1 C  py        
+    42      0.472521  10 C  px                4     -0.453132   1 C  py        
+     9     -0.362893   1 C  pz               23      0.363756   5 H  s         
+    51      0.359765  12 H  s                27     -0.293160   6 C  px        
+     5      0.269934   1 C  pz               15     -0.262489   2 C  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.925525D-01
+              MO Center= -6.3D-02, -1.6D-01,  3.0D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.914449   1 C  px               47      0.621569  10 C  py        
+    32     -0.605897   6 C  py                3     -0.580094   1 C  px        
+    48     -0.439633  10 C  pz               31     -0.420872   6 C  px        
+    43     -0.411593  10 C  py               46     -0.398717  10 C  px        
+    17      0.363342   2 C  py               16      0.328779   2 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.019592D-01
+              MO Center=  3.5D-01, -2.6D-01,  1.7D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.550703   6 C  pz                9      0.518554   1 C  pz        
+    33      0.483521   6 C  pz               14     -0.467443   2 C  pz        
+    48      0.457783  10 C  pz               47      0.373569  10 C  py        
+    28     -0.292722   6 C  py               13     -0.289352   2 C  py        
+    32      0.286189   6 C  py                5     -0.267301   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.099774D-01
+              MO Center= -6.4D-02,  7.4D-02, -8.3D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.873796   2 C  px               47     -0.854210  10 C  py        
+     7      0.734262   1 C  px               15     -0.724786   2 C  s         
+     8      0.584016   1 C  py               43      0.553155  10 C  py        
+     3     -0.544336   1 C  px               48      0.534055  10 C  pz        
+    30     -0.511977   6 C  s                18      0.466461   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.679605D-01
+              MO Center= -3.6D-01,  8.1D-02, -1.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.883177   1 C  pz               48     -0.881160  10 C  pz        
+     8      0.531347   1 C  py               47     -0.520042  10 C  py        
+     5     -0.515176   1 C  pz               44      0.517210  10 C  pz        
+    19      0.325121   3 H  s                38     -0.325037   9 H  s         
+    21     -0.320098   4 H  s                 4     -0.311944   1 C  py        
+
+ Vector   34  Occ=0.000000D+00  E= 8.129182D-01
+              MO Center=  7.2D-01, -4.2D-01,  3.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.832093   6 C  pz               29     -0.723768   6 C  pz        
+    32      0.496860   6 C  py               18     -0.476488   2 C  pz        
+    28     -0.432785   6 C  py               14      0.412002   2 C  pz        
+    17     -0.311777   2 C  py               13      0.252006   2 C  py        
+    38     -0.246961   9 H  s                19     -0.242587   3 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.420200D-01
+              MO Center= -1.2D-02, -1.0D-01,  1.3D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.040508   2 C  py               47      0.803962  10 C  py        
+     7      0.701397   1 C  px               16      0.676034   2 C  px        
+    13     -0.629233   2 C  py                8      0.503210   1 C  py        
+    48     -0.464800  10 C  pz               18     -0.456766   2 C  pz        
+    23      0.395362   5 H  s                51     -0.384988  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.488220D-01
+              MO Center=  1.3D+00, -6.9D-01,  6.4D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.672319   8 H  s                31      0.664724   6 C  px        
+    34     -0.608428   7 H  s                30      0.514070   6 C  s         
+    27     -0.473994   6 C  px               12     -0.449147   2 C  px        
+     7      0.446019   1 C  px               46      0.323846  10 C  px        
+    33      0.319247   6 C  pz               32     -0.285131   6 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 9.006307D-01
+              MO Center= -1.0D-01, -1.5D-02, -4.3D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.774523   2 C  px               30     -1.458836   6 C  s         
+    46     -1.138416  10 C  px               18      1.027785   2 C  pz        
+     6      0.803795   1 C  s                 8      0.788594   1 C  py        
+    45      0.788611  10 C  s                17     -0.759662   2 C  py        
+     9     -0.730958   1 C  pz               24      0.600650   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.300191D-01
+              MO Center= -1.3D-01, -2.0D-02, -7.4D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.209461  10 C  pz                9      1.171652   1 C  pz        
+    18     -1.154955   2 C  pz                8      0.821863   1 C  py        
+    17     -0.802499   2 C  py               47      0.748521  10 C  py        
+    50     -0.584815  11 H  s                22     -0.579316   4 H  s         
+    14      0.544309   2 C  pz               39      0.516068   9 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.721312D-01
+              MO Center= -5.7D-01,  1.9D-01, -2.9D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.967496   2 C  px               30     -0.774846   6 C  s         
+    18      0.503689   2 C  pz               46     -0.505525  10 C  px        
+    38      0.493818   9 H  s                19      0.490084   3 H  s         
+    21      0.487857   4 H  s                49      0.489051  11 H  s         
+    17     -0.467828   2 C  py                8      0.460637   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.935423D-01
+              MO Center=  1.2D-01, -1.3D-01,  4.7D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.320373  10 C  px               17     -1.055613   2 C  py        
+     8      0.929745   1 C  py               24      0.767653   5 H  s         
+    52     -0.770034  12 H  s                16     -0.749654   2 C  px        
+     6     -0.708518   1 C  s                 9     -0.710401   1 C  pz        
+    35      0.705734   7 H  s                37     -0.703198   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043921D+00
+              MO Center= -7.4D-01,  2.5D-01, -3.8D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.680640   3 H  s                18      0.676395   2 C  pz        
+    50     -0.646252  11 H  s                39      0.636143   9 H  s         
+    22     -0.623199   4 H  s                19     -0.576605   3 H  s         
+    38     -0.564526   9 H  s                21      0.558949   4 H  s         
+    49      0.558903  11 H  s                14     -0.381672   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.052546D+00
+              MO Center=  9.3D-01, -5.4D-01,  4.8D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.453866   6 C  py               35      1.310755   7 H  s         
+    37     -1.298390   8 H  s                31      0.974455   6 C  px        
+    46     -0.772388  10 C  px               28     -0.724344   6 C  py        
+    33     -0.624662   6 C  pz                8     -0.558880   1 C  py        
+    24     -0.504850   5 H  s                52      0.494526  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077446D+00
+              MO Center= -9.9D-01,  3.9D-01, -5.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.976728   3 H  s                39     -0.979691   9 H  s         
+    50      0.947771  11 H  s                22     -0.939180   4 H  s         
+    38      0.602394   9 H  s                 9      0.592757   1 C  pz        
+    19     -0.592871   3 H  s                48     -0.578862  10 C  pz        
+    49     -0.574507  11 H  s                21      0.568276   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.085981D+00
+              MO Center= -9.3D-02, -7.4D-02, -3.7D-04, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.778155   5 H  s                51     -0.757339  12 H  s         
+    24     -0.594359   5 H  s                52      0.567537  12 H  s         
+    32     -0.563760   6 C  py               17     -0.512540   2 C  py        
+    46      0.434016  10 C  px               31     -0.408585   6 C  px        
+    16     -0.391111   2 C  px                7     -0.369902   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110125D+00
+              MO Center=  3.1D-01, -2.2D-01,  1.5D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.945942   5 H  s                52      0.939831  12 H  s         
+    51     -0.769968  12 H  s                23     -0.756235   5 H  s         
+    31      0.660970   6 C  px               37     -0.638918   8 H  s         
+    35     -0.612116   7 H  s                27     -0.409634   6 C  px        
+    30      0.395633   6 C  s                 6     -0.325890   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.144404D+00
+              MO Center= -6.6D-01,  2.8D-01, -3.6D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.841924  12 H  s                 8      0.799150   1 C  py        
+    24      0.795321   5 H  s                47      0.745208  10 C  py        
+    46      0.626911  10 C  px               45      0.553976  10 C  s         
+     6     -0.544293   1 C  s                19     -0.484354   3 H  s         
+    49      0.485922  11 H  s                21     -0.483410   4 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.166638D+00
+              MO Center=  2.5D-01, -2.1D-01,  1.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.730136   2 C  px               30     -1.649093   6 C  s         
+    31      1.390433   6 C  px               18      1.359257   2 C  pz        
+    17     -1.314803   2 C  py               35     -0.729417   7 H  s         
+    37     -0.727049   8 H  s                15      0.718586   2 C  s         
+    33      0.681131   6 C  pz               45      0.680996  10 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.423175D+00
+              MO Center=  4.8D-01, -3.1D-01,  2.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.285671   6 C  s                26     -1.249120   6 C  s         
+    11     -0.930305   2 C  s                15      0.901084   2 C  s         
+    16     -0.787190   2 C  px               37     -0.609068   8 H  s         
+    35     -0.601757   7 H  s                 2     -0.541131   1 C  s         
+    41     -0.542035  10 C  s                45      0.517460  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.514611D+00
+              MO Center=  6.5D-01, -4.1D-01,  3.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.097214   2 C  py               16      2.175441   2 C  px        
+    32     -2.180752   6 C  py               31     -1.475106   6 C  px        
+    45     -1.393524  10 C  s                 6      1.361713   1 C  s         
+    18     -1.360863   2 C  pz               33      0.968529   6 C  pz        
+     7      0.865941   1 C  px               35     -0.744053   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742791D+00
+              MO Center=  4.4D-01, -2.8D-01,  2.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.735665   6 C  s                 6     -1.914894   1 C  s         
+    45     -1.876557  10 C  s                15     -1.808862   2 C  s         
+    16     -1.672496   2 C  px               26     -1.313525   6 C  s         
+    31     -0.949224   6 C  px               41      0.947426  10 C  s         
+     2      0.933253   1 C  s                18     -0.788825   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.912580D+00
+              MO Center=  3.5D-02, -9.1D-02,  1.8D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.931983   2 C  s                45     -2.712474  10 C  s         
+     6     -2.667827   1 C  s                30     -2.169343   6 C  s         
+    11     -1.620848   2 C  s                41      0.966441  10 C  s         
+     2      0.953337   1 C  s                 7     -0.609263   1 C  px        
+    31      0.572674   6 C  px               52      0.500293  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.033194D+00
+              MO Center= -5.2D-01,  1.5D-01, -2.5D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.075887   1 C  s                45     -4.027042  10 C  s         
+    17      2.236750   2 C  py               16      1.593993   2 C  px        
+     2     -1.498495   1 C  s                41      1.482992  10 C  s         
+    18     -0.981471   2 C  pz               32     -0.867838   6 C  py        
+     7      0.757651   1 C  px               47      0.721127  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16291451 y =  -0.23613735 z =   0.08675708
+
+ moments of inertia (a.u.)
+ ------------------
+         217.023949408191         -23.290763870941         -24.362327232617
+         -23.290763870941         251.262448812583          79.339563936811
+         -24.362327232617          79.339563936811         340.981886275960
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.161050     -2.101914     -2.101914      4.042778
+     1   0 1 0      0.072732      3.534878      3.534878     -6.997025
+     1   0 0 1     -0.089979     -1.114594     -1.114594      2.139209
+
+     2   2 0 0    -19.119118    -70.726589    -70.726589    122.334060
+     2   1 1 0      0.300361     -7.172702     -7.172702     14.645764
+     2   1 0 1      0.200488     -7.390170     -7.390170     14.980829
+     2   0 2 0    -19.415865    -61.094391    -61.094391    102.772917
+     2   0 1 1     -0.802716     24.879803     24.879803    -50.562322
+     2   0 0 2    -20.377393    -32.303503    -32.303503     44.229614
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.243414  -1.571866   0.356783   -0.000419  -0.000021   0.000052
+   2 C       0.324287  -0.312520   0.180983   -0.000441   0.000075   0.000200
+   3 H      -2.962345  -1.992863  -1.543268    0.000424   0.000357   0.000212
+   4 H      -3.613254  -0.305881   1.265631    0.000034   0.000061  -0.000306
+   5 H      -2.150094  -3.333533   1.433226    0.000126   0.000128  -0.000171
+   6 C       2.404940  -1.304294   1.205930   -0.000428   0.000071   0.000212
+   7 H       2.374253  -3.082421   2.233806    0.000554  -0.000930   0.000280
+   8 H       4.227480  -0.373701   1.035375    0.000361   0.000372  -0.000409
+   9 H      -0.247726   1.825921  -3.245540    0.000180  -0.000295   0.000086
+  10 C       0.364004   2.149432  -1.288824   -0.000230   0.000318  -0.000187
+  11 H      -0.942036   3.525492  -0.449239    0.000244   0.000068  -0.000113
+  12 H       2.257602   2.975451  -1.320017   -0.000406  -0.000203   0.000143
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   9 energy=       -156.373209
+ string: sum0,sum0_old=   7.2920651535758477E-004   9.5657704429129688E-004                    1 T   1.0000000000000000                         8
+ string: gmax,grms,xrms,xmax=   1.4566518860722702E-002   1.4232264941923571E-003   5.7844348972946038E-003  0.12266591858858020     
+@zts     8   0.005784   0.122666   -156.3659875   -156.3728040   -156.3732425   -156.3659875   -156.3716975    100.5
+ string: Path Energy #                    8
+ string:                     1  -156.36598746779262     
+ string:                     2  -156.36941594355781     
+ string:                     3  -156.37131707182880     
+ string:                     4  -156.37230256287364     
+ string:                     5  -156.37260038777981     
+ string:                     6  -156.37280402035043     
+ string:                     7  -156.37297858467736     
+ string:                     8  -156.37311705769963     
+ string:                     9  -156.37320927294056     
+ string:                    10  -156.37324254913509     
+ string: iteration #                    9
+ string: Fixed Point step
+ string: <g|s>=   9.4410325042925585E-005
+ string: <s|s>=   3.0746173192722909E-004
+ string: running bead                     2
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:    100.6
+   Time prior to 1st pass:    100.6
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3694614559 -2.76D+02  4.00D-05  3.65D-06   100.6
+ d= 0,ls=0.0,diis     2   -156.3694622064 -7.51D-07  1.13D-05  1.72D-07   100.7
+ d= 0,ls=0.0,diis     3   -156.3694622044  1.98D-09  6.89D-06  2.18D-07   100.7
+
+
+         Total DFT energy =     -156.369462204400
+      One electron energy =     -445.821677875608
+           Coulomb energy =      194.187802421498
+    Exchange-Corr. energy =      -24.604838422157
+ Nuclear repulsion energy =      119.869251671867
+
+ Numeric. integr. density =       31.999990344119
+
+     Total iterative time =      0.1s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012693D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.4D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985374   2 C  s                11      0.110219   2 C  s         
+    15     -0.096243   2 C  s                30      0.033620   6 C  s         
+     1     -0.026921   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011364D+01
+              MO Center= -1.2D+00, -8.0D-01,  1.8D-01, r^2= 8.4D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.981849   1 C  s                 2      0.112307   1 C  s         
+     6     -0.095252   1 C  s                40     -0.091090  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011073D+01
+              MO Center=  1.9D-01,  1.1D+00, -6.4D-01, r^2= 8.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.981814  10 C  s                41      0.111995  10 C  s         
+    45     -0.093617  10 C  s                 1      0.089766   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009880D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.1D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985161   6 C  s                26      0.106596   6 C  s         
+    30     -0.081678   6 C  s                15      0.025663   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.068671D-01
+              MO Center=  1.3D-01, -1.1D-01,  5.0D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.332693   2 C  s                45      0.247119  10 C  s         
+     6      0.229550   1 C  s                30      0.195010   6 C  s         
+    11      0.171212   2 C  s                10     -0.162530   2 C  s         
+    26      0.112109   6 C  s                40     -0.103460  10 C  s         
+    41      0.102394  10 C  s                25     -0.101477   6 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.911881D-01
+              MO Center= -5.7D-01, -8.9D-02, -1.1D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.508459   1 C  s                45     -0.409553  10 C  s         
+     1     -0.166174   1 C  s                 2      0.157050   1 C  s         
+    40      0.133542  10 C  s                41     -0.125386  10 C  s         
+    23      0.101010   5 H  s                12     -0.100332   2 C  px        
+    13     -0.100672   2 C  py               19      0.093818   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.786967D-01
+              MO Center=  5.0D-01, -1.2D-01,  1.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.414871   6 C  s                45     -0.352353  10 C  s         
+     6     -0.214523   1 C  s                26      0.172733   6 C  s         
+    25     -0.164248   6 C  s                12      0.152253   2 C  px        
+    40      0.114817  10 C  s                41     -0.109899  10 C  s         
+    34      0.097711   7 H  s                13     -0.097120   2 C  py        
+
+ Vector    8  Occ=2.000000D+00  E=-5.182911D-01
+              MO Center=  4.4D-01, -2.7D-01,  2.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.470084   2 C  s                30     -0.279283   6 C  s         
+    45     -0.198385  10 C  s                 6     -0.186466   1 C  s         
+    27     -0.179440   6 C  px                3      0.146535   1 C  px        
+    43     -0.143144  10 C  py               11      0.137742   2 C  s         
+    10     -0.134240   2 C  s                36     -0.125770   8 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.517968D-01
+              MO Center=  4.5D-01, -3.0D-01,  2.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.225556   6 C  py                3     -0.165792   1 C  px        
+    34     -0.158652   7 H  s                32      0.142219   6 C  py        
+    13      0.138357   2 C  py               12      0.135470   2 C  px        
+    36      0.133862   8 H  s                35     -0.127121   7 H  s         
+    42      0.121377  10 C  px               43     -0.121654  10 C  py        
+
+ Vector   10  Occ=2.000000D+00  E=-4.443137D-01
+              MO Center=  2.0D-01, -1.6D-01,  1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      0.193220   6 C  px                4      0.187390   1 C  py        
+    42     -0.178774  10 C  px               12     -0.177204   2 C  px        
+    23     -0.150300   5 H  s                51     -0.149596  12 H  s         
+    30      0.137925   6 C  s                43     -0.137213  10 C  py        
+     8      0.133332   1 C  py               46     -0.131433  10 C  px        
+
+ Vector   11  Occ=2.000000D+00  E=-4.360367D-01
+              MO Center= -4.2D-01,  3.0D-01, -3.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.234030  10 C  pz               38     -0.169185   9 H  s         
+    48      0.168498  10 C  pz                5      0.161569   1 C  pz        
+    39     -0.150230   9 H  s                 4      0.143973   1 C  py        
+    21      0.128896   4 H  s                49      0.128531  11 H  s         
+    43      0.126446  10 C  py                9      0.117982   1 C  pz        
+
+ Vector   12  Occ=2.000000D+00  E=-3.877932D-01
+              MO Center= -8.5D-01, -6.3D-03, -3.2D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.277426   1 C  pz                9      0.221620   1 C  pz        
+    19     -0.192340   3 H  s                44     -0.190374  10 C  pz        
+    20     -0.177584   3 H  s                48     -0.152315  10 C  pz        
+    21      0.151342   4 H  s                38      0.149125   9 H  s         
+    43     -0.148487  10 C  py               49     -0.140906  11 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.701893D-01
+              MO Center= -3.1D-01, -5.5D-01,  2.8D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.209980   1 C  py               23     -0.196481   5 H  s         
+    27     -0.193456   6 C  px               24     -0.183994   5 H  s         
+     8      0.170804   1 C  py                3     -0.166314   1 C  px        
+    42      0.146430  10 C  px                5     -0.143094   1 C  pz        
+    36     -0.142913   8 H  s                37     -0.142125   8 H  s         
+
+ Vector   14  Occ=2.000000D+00  E=-3.598736D-01
+              MO Center=  2.1D-01,  5.3D-01, -2.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.270421  10 C  px               12     -0.231718   2 C  px        
+    46      0.225501  10 C  px               51      0.182478  12 H  s         
+    52      0.181190  12 H  s                 3      0.177850   1 C  px        
+    27      0.158194   6 C  px               16     -0.143826   2 C  px        
+    50     -0.144241  11 H  s                 7      0.136799   1 C  px        
+
+ Vector   15  Occ=2.000000D+00  E=-3.334111D-01
+              MO Center=  3.0D-01, -2.0D-01,  1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.253327   2 C  py               43     -0.216781  10 C  py        
+    17      0.175473   2 C  py                3     -0.173786   1 C  px        
+    44      0.170077  10 C  pz               47     -0.166265  10 C  py        
+    35      0.165418   7 H  s                 4     -0.158957   1 C  py        
+    28     -0.153933   6 C  py               34      0.149522   7 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.407983D-01
+              MO Center=  6.0D-01, -3.7D-01,  2.9D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.329340   6 C  pz               29      0.303193   6 C  pz        
+    18      0.282163   2 C  pz               14      0.272908   2 C  pz        
+    32      0.184315   6 C  py               28      0.173610   6 C  py        
+    13      0.136637   2 C  py               17      0.135805   2 C  py        
+    39      0.133050   9 H  s                20      0.127816   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.751652D-02
+              MO Center=  5.1D-01, -3.6D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.551655   6 C  pz               18      0.536808   2 C  pz        
+    20      0.339651   3 H  s                14      0.326822   2 C  pz        
+    32     -0.319553   6 C  py               17      0.297566   2 C  py        
+    39      0.291900   9 H  s                29     -0.290144   6 C  pz        
+    22     -0.212631   4 H  s                50     -0.200362  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.183403D-01
+              MO Center= -2.3D-01,  6.7D-02, -1.6D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.242304   1 C  s                45      1.221204  10 C  s         
+    22     -0.667214   4 H  s                39     -0.652579   9 H  s         
+    52     -0.647346  12 H  s                24     -0.639261   5 H  s         
+    30      0.639041   6 C  s                50     -0.641838  11 H  s         
+    20     -0.630185   3 H  s                37     -0.534865   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.556408D-01
+              MO Center= -3.9D-02,  2.0D-01, -1.2D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.863814  12 H  s                46     -0.799124  10 C  px        
+    24      0.779521   5 H  s                50     -0.679435  11 H  s         
+    39     -0.654064   9 H  s                22     -0.599629   4 H  s         
+    37      0.564612   8 H  s                 8      0.482129   1 C  py        
+    20     -0.476640   3 H  s                30     -0.441042   6 C  s         
+
+ Vector   20  Occ=0.000000D+00  E= 1.685082D-01
+              MO Center=  5.2D-01, -5.5D-01,  4.5D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.029372   7 H  s                37     -0.909919   8 H  s         
+    24      0.703542   5 H  s                32      0.680201   6 C  py        
+     8      0.609566   1 C  py               52     -0.468168  12 H  s         
+    22     -0.411907   4 H  s                50      0.402842  11 H  s         
+     6      0.393554   1 C  s                46      0.386615  10 C  px        
+
+ Vector   21  Occ=0.000000D+00  E= 1.834421D-01
+              MO Center= -7.1D-01,  8.9D-02, -3.0D-01, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.777000   1 C  s                45     -1.545643  10 C  s         
+    20     -0.846577   3 H  s                22     -0.836876   4 H  s         
+    39      0.791558   9 H  s                24     -0.763050   5 H  s         
+    50      0.710398  11 H  s                52      0.700861  12 H  s         
+     7     -0.303256   1 C  px               47     -0.235512  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.902833D-01
+              MO Center=  1.1D-01, -9.4D-02, -2.0D-01, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.126002   6 C  s                39      0.884582   9 H  s         
+    37     -0.738082   8 H  s                20      0.674199   3 H  s         
+    35     -0.672247   7 H  s                50     -0.658824  11 H  s         
+    22     -0.641163   4 H  s                45     -0.617426  10 C  s         
+    48      0.586620  10 C  pz                8      0.516201   1 C  py        
+
+ Vector   23  Occ=0.000000D+00  E= 1.998323D-01
+              MO Center=  1.9D-01, -2.1D-01,  2.8D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.428273   6 C  s                35     -0.878138   7 H  s         
+    45     -0.778750  10 C  s                37     -0.767886   8 H  s         
+    22      0.737566   4 H  s                 9     -0.688368   1 C  pz        
+    20     -0.663847   3 H  s                50      0.625350  11 H  s         
+    52      0.624898  12 H  s                 6     -0.526024   1 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.075707D-01
+              MO Center= -8.2D-01,  3.1D-01, -5.5D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.059166   3 H  s                39     -1.030469   9 H  s         
+    50      1.006546  11 H  s                22     -0.839263   4 H  s         
+     9      0.831969   1 C  pz               48     -0.807715  10 C  pz        
+    47     -0.529435  10 C  py                8      0.328471   1 C  py        
+    45     -0.267617  10 C  s                52      0.261590  12 H  s         
+
+ Vector   25  Occ=0.000000D+00  E= 2.354482D-01
+              MO Center=  2.1D-01, -1.8D-01,  2.3D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.064300   5 H  s                52     -1.013280  12 H  s         
+    35     -0.818408   7 H  s                46      0.820462  10 C  px        
+    37      0.691434   8 H  s                 8      0.678679   1 C  py        
+    22     -0.608974   4 H  s                45      0.574906  10 C  s         
+    50      0.570266  11 H  s                32     -0.479533   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.552156D-01
+              MO Center= -2.5D-01, -3.5D-02, -1.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.869021   2 C  s                 6     -1.109521   1 C  s         
+    45     -1.080155  10 C  s                 7     -0.998456   1 C  px        
+    47      0.975519  10 C  py               30     -0.735517   6 C  s         
+    16     -0.607239   2 C  px                8     -0.533858   1 C  py        
+    48     -0.376887  10 C  pz               46      0.367012  10 C  px        
+
+ Vector   27  Occ=0.000000D+00  E= 3.454036D-01
+              MO Center=  2.9D-01, -1.4D-01,  9.9D-02, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.790034   2 C  py               16      1.350903   2 C  px        
+     7      1.277303   1 C  px               32     -1.213185   6 C  py        
+    45     -1.210465  10 C  s                37      1.151453   8 H  s         
+    47      1.139461  10 C  py                6      1.124131   1 C  s         
+    35     -1.096667   7 H  s                18     -0.770812   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.332803D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.922809   6 C  s                16     -2.593641   2 C  px        
+    31     -2.435477   6 C  px               15     -2.327647   2 C  s         
+    17      1.274090   2 C  py               32      1.169826   6 C  py        
+    18     -1.152193   2 C  pz               33     -0.984437   6 C  pz        
+     8     -0.853622   1 C  py               46      0.816641  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.503089D-01
+              MO Center= -4.0D-01,  9.7D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.586837  10 C  px                8      0.569723   1 C  py        
+    42      0.460081  10 C  px                4     -0.452381   1 C  py        
+     9     -0.370161   1 C  pz               23      0.365732   5 H  s         
+    51      0.355183  12 H  s                47     -0.346815  10 C  py        
+    15     -0.307234   2 C  s                27     -0.302475   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.898049D-01
+              MO Center= -3.6D-01, -5.6D-01,  1.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.069654   1 C  px                3     -0.702456   1 C  px        
+    16      0.632042   2 C  px               32     -0.563177   6 C  py        
+    46     -0.447511  10 C  px               31     -0.410494   6 C  px        
+     6      0.358008   1 C  s                48     -0.352268  10 C  pz        
+    27      0.319446   6 C  px               15     -0.294956   2 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.049151D-01
+              MO Center=  4.0D-01, -5.0D-02,  4.0D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.822262  10 C  py               29     -0.604842   6 C  pz        
+     9      0.571511   1 C  pz               33      0.552102   6 C  pz        
+    43     -0.446868  10 C  py               14     -0.387071   2 C  pz        
+    17      0.382310   2 C  py               16     -0.322110   2 C  px        
+    49     -0.282860  11 H  s                 5     -0.274136   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.175976D-01
+              MO Center=  1.7D-01,  2.2D-01, -3.8D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.707937   2 C  px               47     -0.701583  10 C  py        
+    48      0.651916  10 C  pz                8      0.610437   1 C  py        
+    15     -0.578058   2 C  s                43      0.504696  10 C  py        
+     7      0.494256   1 C  px               44     -0.480838  10 C  pz        
+    30     -0.436229   6 C  s                18      0.414881   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.675712D-01
+              MO Center= -3.0D-01,  1.5D-01, -9.6D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.925487  10 C  pz                9     -0.744990   1 C  pz        
+    47      0.604736  10 C  py               44     -0.583123  10 C  pz        
+     8     -0.578779   1 C  py                5      0.459138   1 C  pz        
+    19     -0.342859   3 H  s                38      0.341502   9 H  s         
+     4      0.319565   1 C  py               21      0.310064   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.155037D-01
+              MO Center=  6.0D-01, -2.4D-01,  3.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.694246   6 C  pz               29     -0.613513   6 C  pz        
+    17     -0.566956   2 C  py               32      0.536653   6 C  py        
+    16      0.519352   2 C  px               30     -0.493972   6 C  s         
+    28     -0.476786   6 C  py               48     -0.454074  10 C  pz        
+    14      0.323919   2 C  pz                9     -0.321546   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.428010D-01
+              MO Center=  3.8D-01, -7.1D-02,  1.5D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.814426   2 C  px               17      0.763073   2 C  py        
+    13     -0.644426   2 C  py               47      0.635849  10 C  py        
+    30     -0.542579   6 C  s                 8      0.515960   1 C  py        
+    34      0.475058   7 H  s                48     -0.458598  10 C  pz        
+     9     -0.391133   1 C  pz               51     -0.376376  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.522942D-01
+              MO Center=  9.1D-01, -4.7D-01,  4.7D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.648746   1 C  px               36     -0.645294   8 H  s         
+    12     -0.586272   2 C  px               31      0.494451   6 C  px        
+    17      0.470277   2 C  py               30      0.462860   6 C  s         
+    16      0.458776   2 C  px               34     -0.436687   7 H  s         
+    27     -0.411817   6 C  px               46      0.345490  10 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.821362D-01
+              MO Center= -9.7D-02, -3.1D-01,  2.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.546081   2 C  pz                9     -1.016931   1 C  pz        
+    16      1.020300   2 C  px               30     -0.957556   6 C  s         
+    45      0.742013  10 C  s                46     -0.707705  10 C  px        
+    14     -0.629368   2 C  pz                6      0.577167   1 C  s         
+    17     -0.534708   2 C  py                7     -0.484492   1 C  px        
+
+ Vector   38  Occ=0.000000D+00  E= 9.331139D-01
+              MO Center= -1.8D-01, -2.6D-02, -8.1D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.196159   1 C  py               16      1.182154   2 C  px        
+    17     -1.097301   2 C  py               48      0.994658  10 C  pz        
+    30     -0.884190   6 C  s                46     -0.829711  10 C  px        
+     9      0.724848   1 C  pz               22     -0.711393   4 H  s         
+    47      0.714074  10 C  py               50     -0.705242  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.761657D-01
+              MO Center= -6.5D-01,  2.4D-02, -3.1D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.915488   2 C  px               30     -0.809500   6 C  s         
+    18      0.685672   2 C  pz               20     -0.549733   3 H  s         
+     9     -0.537985   1 C  pz               19      0.533571   3 H  s         
+     8      0.520222   1 C  py               17     -0.495615   2 C  py        
+    38      0.484351   9 H  s                21      0.475240   4 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.935946D-01
+              MO Center=  1.9D-01,  8.4D-02, -7.6D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.425980  10 C  px               17     -1.019485   2 C  py        
+    16     -0.925124   2 C  px               52     -0.895881  12 H  s         
+     6     -0.781030   1 C  s                 9     -0.771426   1 C  pz        
+     8      0.767344   1 C  py               24      0.706655   5 H  s         
+    37     -0.696271   8 H  s                42     -0.682706  10 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.042227D+00
+              MO Center= -6.1D-01, -3.4D-02, -2.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.828352   3 H  s                18      0.697883   2 C  pz        
+    19     -0.635405   3 H  s                50     -0.532142  11 H  s         
+    39      0.528605   9 H  s                37     -0.519355   8 H  s         
+    21      0.515989   4 H  s                22     -0.484758   4 H  s         
+    49      0.486641  11 H  s                31      0.476874   6 C  px        
+
+ Vector   42  Occ=0.000000D+00  E= 1.056080D+00
+              MO Center=  6.5D-01, -4.6D-01,  4.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.386363   6 C  py               35      1.231953   7 H  s         
+    37     -1.228384   8 H  s                31      0.886033   6 C  px        
+    46     -0.789864  10 C  px               22      0.761157   4 H  s         
+    28     -0.684428   6 C  py                8     -0.595489   1 C  py        
+    52      0.552251  12 H  s                33     -0.544964   6 C  pz        
+
+ Vector   43  Occ=0.000000D+00  E= 1.083901D+00
+              MO Center= -5.0D-01,  3.6D-01, -7.7D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.129633   9 H  s                20     -0.912333   3 H  s         
+    50     -0.750570  11 H  s                38     -0.740780   9 H  s         
+    22      0.686670   4 H  s                19      0.546482   3 H  s         
+    48      0.490735  10 C  pz                9     -0.456929   1 C  pz        
+    49      0.437237  11 H  s                44     -0.424598  10 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.088170D+00
+              MO Center= -4.4D-01, -2.1D-01,  1.9D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.817939   5 H  s                24     -0.617596   5 H  s         
+    32     -0.599705   6 C  py               51     -0.576432  12 H  s         
+    46      0.509961  10 C  px               31     -0.496351   6 C  px        
+    49      0.479277  11 H  s                21     -0.468501   4 H  s         
+    22      0.451189   4 H  s                50     -0.424164  11 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.115804D+00
+              MO Center=  1.3D-01, -1.9D-01,  1.3D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.020775   5 H  s                51     -0.754322  12 H  s         
+    52      0.753445  12 H  s                23     -0.715483   5 H  s         
+    35     -0.619615   7 H  s                30      0.545083   6 C  s         
+    37     -0.528057   8 H  s                 6     -0.500325   1 C  s         
+    31      0.500132   6 C  px               16     -0.372319   2 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.147269D+00
+              MO Center= -1.5D-01,  4.9D-01, -3.8D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.023449  10 C  py               52     -0.960565  12 H  s         
+    17      0.682511   2 C  py                6     -0.609746   1 C  s         
+    24      0.604578   5 H  s                46      0.593741  10 C  px        
+    50     -0.595876  11 H  s                16     -0.578019   2 C  px        
+    31     -0.539915   6 C  px                8      0.531054   1 C  py        
+
+ Vector   47  Occ=0.000000D+00  E= 1.164334D+00
+              MO Center=  1.0D-02, -2.9D-01,  2.1D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.624017   2 C  px               30     -1.590652   6 C  s         
+    31      1.382404   6 C  px               17     -1.293061   2 C  py        
+    18      1.145418   2 C  pz               45      0.855155  10 C  s         
+     8      0.772661   1 C  py               35     -0.725502   7 H  s         
+    15      0.640766   2 C  s                12     -0.637299   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.428957D+00
+              MO Center=  5.0D-01, -3.4D-01,  2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.332409   6 C  s                26     -1.261879   6 C  s         
+    11     -0.926776   2 C  s                15      0.882655   2 C  s         
+    16     -0.846404   2 C  px               37     -0.628052   8 H  s         
+    35     -0.600490   7 H  s                 2     -0.548965   1 C  s         
+    45      0.545142  10 C  s                41     -0.529113  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.516541D+00
+              MO Center=  6.6D-01, -4.5D-01,  3.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.090774   2 C  py               32     -2.266390   6 C  py        
+    16      2.241073   2 C  px               45     -1.598507  10 C  s         
+    31     -1.440806   6 C  px               18     -1.343699   2 C  pz        
+     6      1.306692   1 C  s                33      1.039333   6 C  pz        
+     7      0.824922   1 C  px               35     -0.821758   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.752736D+00
+              MO Center=  4.3D-01, -2.5D-01,  1.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.631054   6 C  s                 6     -2.187472   1 C  s         
+    16     -1.828331   2 C  px               45     -1.767608  10 C  s         
+    15     -1.649451   2 C  s                26     -1.284621   6 C  s         
+     2      0.982960   1 C  s                41      0.971125  10 C  s         
+    31     -0.832629   6 C  px               32      0.730697   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.904168D+00
+              MO Center=  1.4D-01, -5.9D-03,  3.5D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.095318   2 C  s                45     -2.931942  10 C  s         
+    30     -2.377681   6 C  s                 6     -2.265684   1 C  s         
+    11     -1.650777   2 C  s                41      1.037588  10 C  s         
+     2      0.789870   1 C  s                31      0.641752   6 C  px        
+    47      0.559223  10 C  py                7     -0.548946   1 C  px        
+
+ Vector   52  Occ=0.000000D+00  E= 2.043954D+00
+              MO Center= -5.8D-01,  8.4D-02, -1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.257304   1 C  s                45     -3.850306  10 C  s         
+    17      2.183007   2 C  py               16      1.649590   2 C  px        
+     2     -1.554411   1 C  s                41      1.440491  10 C  s         
+    18     -0.875000   2 C  pz                7      0.795391   1 C  px        
+    32     -0.796263   6 C  py               47      0.760115  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16233897 y =  -0.23523897 z =   0.10873203
+
+ moments of inertia (a.u.)
+ ------------------
+         209.332853617117         -23.033575765808         -22.033501783564
+         -23.033575765808         248.394566095054          74.753763376633
+         -22.033501783564          74.753763376633         340.355337436863
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.159563     -2.119292     -2.119292      4.079022
+     1   0 1 0      0.046013      3.575816      3.575816     -7.105620
+     1   0 0 1     -0.113146     -1.410669     -1.410669      2.708191
+
+     2   2 0 0    -19.121662    -71.351125    -71.351125    123.580588
+     2   1 1 0      0.364067     -7.117054     -7.117054     14.598175
+     2   1 0 1      0.060754     -6.698321     -6.698321     13.457395
+     2   0 2 0    -19.440502    -60.138329    -60.138329    100.836156
+     2   0 1 1     -0.575211     23.491490     23.491490    -47.558191
+     2   0 0 2    -20.490728    -30.795447    -30.795447     41.100165
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.260248  -1.549239   0.361675    0.000016   0.000858  -0.002038
+   2 C       0.303975  -0.282163   0.272481   -0.000785   0.001277  -0.001087
+   3 H      -2.890988  -2.080731  -1.549557   -0.001967  -0.001017  -0.000915
+   4 H      -3.693020  -0.264220   1.131087    0.000072   0.000033  -0.001268
+   5 H      -2.191263  -3.255921   1.516647    0.001411   0.001778  -0.001317
+   6 C       2.419069  -1.313971   1.149730   -0.000451   0.000370  -0.005451
+   7 H       2.404414  -3.085674   2.163096   -0.002136   0.004197  -0.000690
+   8 H       4.217019  -0.357672   0.904451   -0.001129   0.001572  -0.002316
+   9 H       0.023587   1.473335  -3.150211    0.005287  -0.014521   0.006527
+  10 C       0.375464   2.132971  -1.218391   -0.000828   0.001452   0.002084
+  11 H      -1.046899   3.490150  -0.546282    0.001284   0.002653   0.006651
+  12 H       2.226610   3.049533  -1.154006   -0.000773   0.001350  -0.000179
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   2 energy=       -156.369462
+ string: running bead                     3
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:    101.0
+   Time prior to 1st pass:    101.0
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3713885620 -2.76D+02  8.81D-05  1.78D-05   101.0
+ d= 0,ls=0.0,diis     2   -156.3713915624 -3.00D-06  2.92D-05  1.27D-06   101.1
+ d= 0,ls=0.0,diis     3   -156.3713916042 -4.18D-08  1.52D-05  1.02D-06   101.1
+ d= 0,ls=0.0,diis     4   -156.3713917317 -1.27D-07  2.32D-06  8.43D-09   101.1
+
+
+         Total DFT energy =     -156.371391731651
+      One electron energy =     -445.430991675498
+           Coulomb energy =      193.988584521097
+    Exchange-Corr. energy =      -24.600805899715
+ Nuclear repulsion energy =      119.671821322464
+
+ Numeric. integr. density =       31.999992931390
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012804D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.4D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985448   2 C  s                11      0.110130   2 C  s         
+    15     -0.095775   2 C  s                30      0.033346   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011334D+01
+              MO Center= -1.2D+00, -7.9D-01,  1.8D-01, r^2= 1.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.979659   1 C  s                40     -0.112882  10 C  s         
+     2      0.112101   1 C  s                 6     -0.095167   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011102D+01
+              MO Center=  1.8D-01,  1.1D+00, -6.4D-01, r^2= 1.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.979540  10 C  s                 1      0.111625   1 C  s         
+    41      0.111615  10 C  s                45     -0.092974  10 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009984D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.2D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985130   6 C  s                26      0.106531   6 C  s         
+    30     -0.081348   6 C  s                15      0.025440   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.054738D-01
+              MO Center=  1.2D-01, -1.2D-01,  5.6D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.333188   2 C  s                45      0.243840  10 C  s         
+     6      0.234066   1 C  s                30      0.195889   6 C  s         
+    11      0.171431   2 C  s                10     -0.162358   2 C  s         
+    26      0.112523   6 C  s                25     -0.101858   6 C  s         
+    40     -0.102276  10 C  s                41      0.101498  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.908492D-01
+              MO Center= -5.5D-01, -5.1D-02, -1.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.501244   1 C  s                45     -0.417505  10 C  s         
+     1     -0.164078   1 C  s                 2      0.155157   1 C  s         
+    40      0.136343  10 C  s                41     -0.128224  10 C  s         
+    13     -0.100704   2 C  py               23      0.099601   5 H  s         
+    12     -0.098114   2 C  px               19      0.092895   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.787955D-01
+              MO Center=  4.9D-01, -1.3D-01,  1.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.415107   6 C  s                45     -0.347696  10 C  s         
+     6     -0.224639   1 C  s                26      0.172485   6 C  s         
+    25     -0.163860   6 C  s                12      0.153158   2 C  px        
+    40      0.113285  10 C  s                41     -0.108454  10 C  s         
+    34      0.096724   7 H  s                13     -0.093783   2 C  py        
+
+ Vector    8  Occ=2.000000D+00  E=-5.194888D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.467587   2 C  s                30     -0.281365   6 C  s         
+    45     -0.192446  10 C  s                 6     -0.187137   1 C  s         
+    27     -0.179146   6 C  px                3      0.144146   1 C  px        
+    43     -0.141667  10 C  py               11      0.138207   2 C  s         
+    10     -0.134358   2 C  s                34     -0.125212   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.518038D-01
+              MO Center=  4.5D-01, -3.0D-01,  2.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.227338   6 C  py                3     -0.170976   1 C  px        
+    34     -0.157699   7 H  s                13      0.145288   2 C  py        
+    32      0.144689   6 C  py               12      0.136611   2 C  px        
+    36      0.133184   8 H  s                42      0.127315  10 C  px        
+    35     -0.126129   7 H  s                27      0.118024   6 C  px        
+
+ Vector   10  Occ=2.000000D+00  E=-4.442325D-01
+              MO Center=  1.7D-01, -1.8D-01,  1.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      0.197009   6 C  px                4      0.194361   1 C  py        
+    42     -0.177250  10 C  px               12     -0.176041   2 C  px        
+    23     -0.153474   5 H  s                51     -0.146954  12 H  s         
+     8      0.138922   1 C  py               30      0.131579   6 C  s         
+    43     -0.131928  10 C  py               46     -0.130473  10 C  px        
+
+ Vector   11  Occ=2.000000D+00  E=-4.333333D-01
+              MO Center= -4.8D-01,  2.6D-01, -3.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.223097  10 C  pz                5      0.184545   1 C  pz        
+    48      0.162710  10 C  pz               38     -0.160341   9 H  s         
+    39     -0.144496   9 H  s                 4      0.135828   1 C  py        
+     9      0.134985   1 C  pz               43      0.133956  10 C  py        
+    49      0.129533  11 H  s                21      0.128310   4 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.861017D-01
+              MO Center= -7.9D-01,  8.7D-02, -3.6D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.264822   1 C  pz                9      0.211763   1 C  pz        
+    44     -0.205751  10 C  pz               19     -0.184305   3 H  s         
+    20     -0.169265   3 H  s                48     -0.163997  10 C  pz        
+    38      0.160097   9 H  s                43     -0.153722  10 C  py        
+    21      0.150745   4 H  s                49     -0.142851  11 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.696458D-01
+              MO Center= -2.6D-01, -4.8D-01,  2.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.210679   1 C  py               23     -0.195488   5 H  s         
+    24     -0.183979   5 H  s                27     -0.178766   6 C  px        
+     8      0.170286   1 C  py               42      0.169384  10 C  px        
+     3     -0.149598   1 C  px                5     -0.144881   1 C  pz        
+    36     -0.139888   8 H  s                37     -0.137102   8 H  s         
+
+ Vector   14  Occ=2.000000D+00  E=-3.626353D-01
+              MO Center=  1.9D-01,  4.5D-01, -2.0D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.256330  10 C  px               12     -0.230860   2 C  px        
+    46      0.214310  10 C  px                3      0.178913   1 C  px        
+    27      0.167867   6 C  px               51      0.168155  12 H  s         
+    52      0.163767  12 H  s                16     -0.144023   2 C  px        
+    50     -0.144626  11 H  s                 7      0.137385   1 C  px        
+
+ Vector   15  Occ=2.000000D+00  E=-3.339992D-01
+              MO Center=  2.9D-01, -2.1D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.242708   2 C  py               43     -0.215122  10 C  py        
+     3     -0.185761   1 C  px               17      0.167211   2 C  py        
+    47     -0.165937  10 C  py                4     -0.159518   1 C  py        
+    35      0.160167   7 H  s                44      0.156543  10 C  pz        
+    28     -0.151213   6 C  py               37     -0.147473   8 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.410752D-01
+              MO Center=  6.0D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.331693   6 C  pz               29      0.305378   6 C  pz        
+    18      0.277900   2 C  pz               14      0.268611   2 C  pz        
+    32      0.179935   6 C  py               28      0.168929   6 C  py        
+    13      0.144936   2 C  py               17      0.142281   2 C  py        
+    39      0.132105   9 H  s                20      0.128409   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.652207D-02
+              MO Center=  5.2D-01, -3.5D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.555245   6 C  pz               18      0.528182   2 C  pz        
+    14      0.324280   2 C  pz               20      0.325085   3 H  s         
+    32     -0.310945   6 C  py               17      0.303973   2 C  py        
+    39      0.300188   9 H  s                29     -0.293099   6 C  pz        
+    22     -0.216675   4 H  s                50     -0.202060  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.192829D-01
+              MO Center= -2.2D-01,  5.4D-02, -1.3D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.253798   1 C  s                45      1.219894  10 C  s         
+    52     -0.669474  12 H  s                22     -0.664938   4 H  s         
+    24     -0.656544   5 H  s                30      0.644615   6 C  s         
+    50     -0.639177  11 H  s                20     -0.628653   3 H  s         
+    39     -0.628936   9 H  s                37     -0.542718   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.573154D-01
+              MO Center= -8.8D-02,  2.1D-01, -1.3D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.863163  12 H  s                46     -0.801091  10 C  px        
+    24      0.753062   5 H  s                50     -0.689925  11 H  s         
+    22     -0.652998   4 H  s                39     -0.637638   9 H  s         
+    37      0.569387   8 H  s                20     -0.514917   3 H  s         
+     8      0.487837   1 C  py                7     -0.437325   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.680601D-01
+              MO Center=  5.0D-01, -5.5D-01,  4.3D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.041979   7 H  s                37     -0.885907   8 H  s         
+    32      0.679638   6 C  py               24      0.659800   5 H  s         
+     8      0.580805   1 C  py                6      0.466470   1 C  s         
+    45     -0.455791  10 C  s                52     -0.432217  12 H  s         
+    22     -0.425832   4 H  s                50      0.419347  11 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.837708D-01
+              MO Center= -6.6D-01,  6.6D-02, -3.1D-01, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.742980   1 C  s                45     -1.565293  10 C  s         
+    24     -0.838855   5 H  s                20     -0.834263   3 H  s         
+    39      0.798834   9 H  s                22     -0.751645   4 H  s         
+    50      0.719072  11 H  s                52      0.712254  12 H  s         
+     7     -0.285620   1 C  px               37      0.257256   8 H  s         
+
+ Vector   22  Occ=0.000000D+00  E= 1.901295D-01
+              MO Center=  3.4D-01, -1.9D-01, -1.1D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.279599   6 C  s                39      0.839335   9 H  s         
+    37     -0.823598   8 H  s                35     -0.764510   7 H  s         
+    45     -0.742230  10 C  s                20      0.606712   3 H  s         
+    22     -0.582507   4 H  s                52      0.540727  12 H  s         
+    50     -0.531153  11 H  s                48      0.514095  10 C  pz        
+
+ Vector   23  Occ=0.000000D+00  E= 2.004066D-01
+              MO Center= -1.2D-01, -2.6D-01,  2.1D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.284015   6 C  s                22      0.831960   4 H  s         
+    20     -0.811530   3 H  s                35     -0.802510   7 H  s         
+     9     -0.798045   1 C  pz               37     -0.660704   8 H  s         
+    45     -0.644266  10 C  s                50      0.629952  11 H  s         
+    48     -0.516170  10 C  pz               52      0.517192  12 H  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.064826D-01
+              MO Center= -7.4D-01,  4.3D-01, -5.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.060070   9 H  s                50      1.063667  11 H  s         
+    20      0.972076   3 H  s                48     -0.830581  10 C  pz        
+    22     -0.818556   4 H  s                 9      0.755992   1 C  pz        
+    47     -0.571768  10 C  py                8      0.344397   1 C  py        
+    52      0.262322  12 H  s                45     -0.249794  10 C  s         
+
+ Vector   25  Occ=0.000000D+00  E= 2.353392D-01
+              MO Center=  2.3D-01, -1.1D-01,  1.8D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.044892  12 H  s                24      1.034171   5 H  s         
+    46      0.838642  10 C  px               35     -0.771865   7 H  s         
+    37      0.720278   8 H  s                 8      0.671991   1 C  py        
+    22     -0.614506   4 H  s                50      0.559588  11 H  s         
+    45      0.511859  10 C  s                32     -0.475840   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.534153D-01
+              MO Center= -2.5D-01, -2.6D-02, -9.6D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.868910   2 C  s                 6     -1.128769   1 C  s         
+    45     -1.059511  10 C  s                 7     -0.991112   1 C  px        
+    47      0.949016  10 C  py               30     -0.727407   6 C  s         
+    16     -0.605515   2 C  px                8     -0.534012   1 C  py        
+    48     -0.420256  10 C  pz               18     -0.361277   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.459344D-01
+              MO Center=  2.8D-01, -1.5D-01,  1.0D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.798511   2 C  py               16      1.320299   2 C  px        
+     7      1.289009   1 C  px               32     -1.189782   6 C  py        
+    45     -1.171218  10 C  s                37      1.141490   8 H  s         
+    47      1.134703  10 C  py                6      1.121513   1 C  s         
+    35     -1.089122   7 H  s                18     -0.785402   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.335308D-01
+              MO Center=  1.1D+00, -5.8D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.905785   6 C  s                16     -2.601284   2 C  px        
+    31     -2.423620   6 C  px               15     -2.322939   2 C  s         
+    17      1.244268   2 C  py               32      1.184324   6 C  py        
+    18     -1.167138   2 C  pz               33     -1.009228   6 C  pz        
+     8     -0.857295   1 C  py               46      0.816559  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.500522D-01
+              MO Center= -3.9D-01,  8.4D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.589157  10 C  px                8      0.561486   1 C  py        
+    42      0.457331  10 C  px                4     -0.445950   1 C  py        
+     9     -0.373800   1 C  pz               23      0.368940   5 H  s         
+    51      0.354326  12 H  s                47     -0.320142  10 C  py        
+    27     -0.310987   6 C  px               15     -0.288063   2 C  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.902054D-01
+              MO Center= -3.2D-01, -5.1D-01,  1.5D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.057490   1 C  px                3     -0.690623   1 C  px        
+    32     -0.588730   6 C  py               16      0.584385   2 C  px        
+    46     -0.452989  10 C  px               31     -0.408605   6 C  px        
+    48     -0.363388  10 C  pz                6      0.337637   1 C  s         
+    47      0.309426  10 C  py               27      0.302441   6 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.023514D-01
+              MO Center=  3.8D-01, -5.5D-02,  3.5D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.794618  10 C  py               29     -0.594910   6 C  pz        
+     9      0.568562   1 C  pz               33      0.530079   6 C  pz        
+    43     -0.441165  10 C  py               14     -0.392264   2 C  pz        
+    17      0.360788   2 C  py               16     -0.357771   2 C  px        
+    49     -0.282240  11 H  s                 5     -0.266891   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.157052D-01
+              MO Center=  1.6D-01,  2.1D-01, -3.8D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.714740  10 C  py               16      0.708281   2 C  px        
+    48      0.667962  10 C  pz               15     -0.613299   2 C  s         
+     8      0.607995   1 C  py                7      0.504625   1 C  px        
+    43      0.502925  10 C  py               44     -0.474107  10 C  pz        
+    30     -0.434893   6 C  s                18      0.425786   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.678133D-01
+              MO Center= -3.5D-01,  1.3D-01, -8.6D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.909503  10 C  pz                9     -0.798809   1 C  pz        
+     8     -0.572952   1 C  py               44     -0.564947  10 C  pz        
+    47      0.553874  10 C  py                5      0.480775   1 C  pz        
+    19     -0.346317   3 H  s                38      0.341946   9 H  s         
+     4      0.331503   1 C  py               21      0.307642   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.135482D-01
+              MO Center=  6.5D-01, -2.9D-01,  3.6D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.756153   6 C  pz               29     -0.667498   6 C  pz        
+    32      0.513214   6 C  py               17     -0.484972   2 C  py        
+    28     -0.455931   6 C  py               16      0.424943   2 C  px        
+    48     -0.396177  10 C  pz               30     -0.371868   6 C  s         
+    14      0.335941   2 C  pz                9     -0.286769   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.426137D-01
+              MO Center=  3.0D-01, -1.5D-01,  1.5D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.882500   2 C  py               16      0.710499   2 C  px        
+    47      0.698352  10 C  py               13     -0.644809   2 C  py        
+    48     -0.512157  10 C  pz                8      0.504909   1 C  py        
+    34      0.482320   7 H  s                 7      0.471126   1 C  px        
+    30     -0.384492   6 C  s                51     -0.359256  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.514637D-01
+              MO Center=  9.6D-01, -5.3D-01,  4.9D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.650464   8 H  s                 7      0.645032   1 C  px        
+    12     -0.559374   2 C  px               31      0.540840   6 C  px        
+    30      0.504766   6 C  s                34     -0.464391   7 H  s         
+    27     -0.435514   6 C  px               17      0.431525   2 C  py        
+    16      0.389058   2 C  px               46      0.367499  10 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.872326D-01
+              MO Center= -7.5D-02, -1.7D-01,  1.3D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.529915   2 C  pz               16      1.207093   2 C  px        
+    30     -1.073654   6 C  s                 9     -1.053511   1 C  pz        
+    46     -0.762000  10 C  px               45      0.740638  10 C  s         
+     6      0.644546   1 C  s                14     -0.594993   2 C  pz        
+    48     -0.496654  10 C  pz               20     -0.475128   3 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.346772D-01
+              MO Center= -1.7D-01, -1.6D-02, -8.8D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.197153   2 C  px                8      1.180558   1 C  py        
+    17     -1.061249   2 C  py               48      0.965801  10 C  pz        
+    30     -0.881223   6 C  s                46     -0.867188  10 C  px        
+     9      0.734084   1 C  pz               22     -0.714785   4 H  s         
+    50     -0.709921  11 H  s                47      0.703922  10 C  py        
+
+ Vector   39  Occ=0.000000D+00  E= 9.749666D-01
+              MO Center= -6.1D-01,  8.2D-02, -3.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.942744   2 C  px               30     -0.799611   6 C  s         
+    18      0.632300   2 C  pz               19      0.519691   3 H  s         
+     8      0.499628   1 C  py               38      0.494498   9 H  s         
+    17     -0.483214   2 C  py               20     -0.481278   3 H  s         
+    21      0.479658   4 H  s                49      0.461837  11 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.944914D-01
+              MO Center=  1.7D-01,  1.6D-03, -4.3D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.383397  10 C  px               17     -1.031282   2 C  py        
+    16     -0.876723   2 C  px               52     -0.859186  12 H  s         
+     8      0.813663   1 C  py                9     -0.774300   1 C  pz        
+     6     -0.759784   1 C  s                24      0.737595   5 H  s         
+    37     -0.700301   8 H  s                35      0.682060   7 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042376D+00
+              MO Center= -6.0D-01,  3.0D-02, -3.2D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.798811   3 H  s                18      0.697028   2 C  pz        
+    19     -0.619326   3 H  s                39      0.570682   9 H  s         
+    50     -0.561588  11 H  s                21      0.508274   4 H  s         
+    38     -0.506766   9 H  s                49      0.497407  11 H  s         
+    22     -0.479537   4 H  s                37     -0.481489   8 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.054953D+00
+              MO Center=  6.9D-01, -4.7D-01,  4.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.398626   6 C  py               35      1.248718   7 H  s         
+    37     -1.219875   8 H  s                31      0.861625   6 C  px        
+    46     -0.783029  10 C  px               22      0.736138   4 H  s         
+    28     -0.693538   6 C  py                8     -0.586803   1 C  py        
+    52      0.552535  12 H  s                33     -0.547989   6 C  pz        
+
+ Vector   43  Occ=0.000000D+00  E= 1.081307D+00
+              MO Center= -6.7D-01,  3.4D-01, -7.5D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.105675   9 H  s                20     -0.963729   3 H  s         
+    50     -0.823555  11 H  s                22      0.759046   4 H  s         
+    38     -0.714114   9 H  s                19      0.573715   3 H  s         
+     9     -0.524210   1 C  pz               48      0.515189  10 C  pz        
+    49      0.488283  11 H  s                44     -0.434560  10 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.088930D+00
+              MO Center= -3.3D-01, -2.8D-01,  1.9D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.843074   5 H  s                24     -0.645817   5 H  s         
+    51     -0.621178  12 H  s                32     -0.614645   6 C  py        
+    31     -0.503413   6 C  px               46      0.504565  10 C  px        
+    17     -0.456229   2 C  py               49      0.421606  11 H  s         
+    16     -0.415487   2 C  px                7     -0.399846   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.114495D+00
+              MO Center=  3.1D-01, -8.9D-02,  9.8D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.951519   5 H  s                52      0.853995  12 H  s         
+    51     -0.797968  12 H  s                23     -0.682068   5 H  s         
+    35     -0.626782   7 H  s                37     -0.598774   8 H  s         
+    31      0.584499   6 C  px               30      0.480306   6 C  s         
+     6     -0.454690   1 C  s                27     -0.388710   6 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.148354D+00
+              MO Center= -4.4D-01,  4.4D-01, -4.1D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.929298  10 C  py               52     -0.918713  12 H  s         
+    24      0.693540   5 H  s                 8      0.677723   1 C  py        
+    46      0.605624  10 C  px                6     -0.580183   1 C  s         
+    50     -0.575969  11 H  s                49      0.517318  11 H  s         
+    38      0.513270   9 H  s                45      0.474498  10 C  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.165525D+00
+              MO Center=  1.3D-01, -2.5D-01,  2.3D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.705018   2 C  px               30     -1.641506   6 C  s         
+    31      1.416589   6 C  px               17     -1.368955   2 C  py        
+    18      1.229361   2 C  pz               45      0.779835  10 C  s         
+    35     -0.737340   7 H  s                 8      0.684188   1 C  py        
+    37     -0.680922   8 H  s                15      0.675730   2 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.427178D+00
+              MO Center=  4.9D-01, -3.3D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.314533   6 C  s                26     -1.256655   6 C  s         
+    11     -0.927131   2 C  s                15      0.891728   2 C  s         
+    16     -0.831164   2 C  px               37     -0.625246   8 H  s         
+    35     -0.597116   7 H  s                45      0.548307  10 C  s         
+     2     -0.544684   1 C  s                41     -0.538174  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.514554D+00
+              MO Center=  6.5D-01, -4.4D-01,  3.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.089660   2 C  py               32     -2.256391   6 C  py        
+    16      2.231267   2 C  px               45     -1.554350  10 C  s         
+    31     -1.413525   6 C  px               18     -1.338624   2 C  pz        
+     6      1.310343   1 C  s                33      1.022017   6 C  pz        
+     7      0.833157   1 C  px               35     -0.810021   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.749320D+00
+              MO Center=  4.5D-01, -2.5D-01,  1.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.676810   6 C  s                 6     -2.114192   1 C  s         
+    16     -1.823577   2 C  px               45     -1.784465  10 C  s         
+    15     -1.715869   2 C  s                26     -1.295159   6 C  s         
+    41      0.969393  10 C  s                 2      0.956588   1 C  s         
+    31     -0.852360   6 C  px               32      0.699368   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.907294D+00
+              MO Center=  9.7D-02, -3.1D-02,  3.3D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.033483   2 C  s                45     -2.871073  10 C  s         
+     6     -2.414215   1 C  s                30     -2.285414   6 C  s         
+    11     -1.642297   2 C  s                41      1.015143  10 C  s         
+     2      0.845561   1 C  s                31      0.607627   6 C  px        
+     7     -0.571911   1 C  px               47      0.518111  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.040073D+00
+              MO Center= -5.7D-01,  1.1D-01, -2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.199901   1 C  s                45     -3.896118  10 C  s         
+    17      2.177465   2 C  py               16      1.631412   2 C  px        
+     2     -1.542506   1 C  s                41      1.450697  10 C  s         
+    18     -0.905498   2 C  pz               32     -0.824432   6 C  py        
+     7      0.776903   1 C  px               47      0.736755  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16299730 y =  -0.23392176 z =   0.10691619
+
+ moments of inertia (a.u.)
+ ------------------
+         211.091690471881         -22.679038962629         -22.405254674528
+         -22.679038962629         249.528532139778          76.129073018727
+         -22.405254674528          76.129073018727         340.815029683424
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.157608     -2.124842     -2.124842      4.092076
+     1   0 1 0      0.046711      3.538578      3.538578     -7.030445
+     1   0 0 1     -0.122812     -1.369256     -1.369256      2.615700
+
+     2   2 0 0    -19.097120    -71.345158    -71.345158    123.593197
+     2   1 1 0      0.313695     -6.990208     -6.990208     14.294110
+     2   1 0 1      0.085314     -6.807776     -6.807776     13.700866
+     2   0 2 0    -19.399713    -60.349173    -60.349173    101.298632
+     2   0 1 1     -0.665425     23.924302     23.924302    -48.514030
+     2   0 0 2    -20.482327    -31.160575    -31.160575     41.838822
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.257176  -1.549260   0.367741    0.000403   0.000941  -0.001026
+   2 C       0.306832  -0.285054   0.265848   -0.000755   0.000851   0.000351
+   3 H      -2.873280  -2.069512  -1.548600   -0.000712  -0.000232  -0.000419
+   4 H      -3.693918  -0.264242   1.131893   -0.000419  -0.000086  -0.001184
+   5 H      -2.202429  -3.260969   1.518554    0.000706   0.001175  -0.001019
+   6 C       2.418969  -1.313133   1.164962   -0.000597   0.000486  -0.002740
+   7 H       2.425613  -3.104401   2.151699   -0.000484   0.002144  -0.000957
+   8 H       4.221589  -0.368364   0.911612   -0.001078   0.000851  -0.002103
+   9 H       0.004384   1.570501  -3.193631    0.003004  -0.008600   0.004159
+  10 C       0.373625   2.134722  -1.234498   -0.000252   0.000110   0.002335
+  11 H      -1.062946   3.484616  -0.589777    0.001123   0.001504   0.002759
+  12 H       2.219562   3.058278  -1.150365   -0.000938   0.000854  -0.000154
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   3 energy=       -156.371392
+ string: running bead                     4
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:    101.4
+   Time prior to 1st pass:    101.4
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3723417429 -2.76D+02  1.21D-04  3.99D-05   101.4
+ d= 0,ls=0.0,diis     2   -156.3723478298 -6.09D-06  5.81D-05  4.42D-06   101.5
+ d= 0,ls=0.0,diis     3   -156.3723480928 -2.63D-07  2.89D-05  2.44D-06   101.5
+ d= 0,ls=0.0,diis     4   -156.3723484089 -3.16D-07  4.42D-06  5.65D-08   101.6
+
+
+         Total DFT energy =     -156.372348408919
+      One electron energy =     -444.949467095815
+           Coulomb energy =      193.743653640336
+    Exchange-Corr. energy =      -24.594838564284
+ Nuclear repulsion energy =      119.428303610844
+
+ Numeric. integr. density =       31.999998547134
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012938D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.3D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985512   2 C  s                11      0.110027   2 C  s         
+    15     -0.095176   2 C  s                30      0.033022   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011299D+01
+              MO Center= -1.1D+00, -7.3D-01,  1.6D-01, r^2= 3.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.963285   1 C  s                40     -0.211765  10 C  s         
+     2      0.110457   1 C  s                 6     -0.094330   1 C  s         
+    45      0.028268  10 C  s                41     -0.026429  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011176D+01
+              MO Center=  1.3D-01,  1.0D+00, -6.2D-01, r^2= 3.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.963012  10 C  s                 1      0.210583   1 C  s         
+    41      0.109399  10 C  s                45     -0.090181  10 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010102D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985100   6 C  s                26      0.106456   6 C  s         
+    30     -0.080969   6 C  s                15      0.025165   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.039481D-01
+              MO Center=  1.1D-01, -1.3D-01,  6.1D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.333736   2 C  s                45      0.240273  10 C  s         
+     6      0.238891   1 C  s                30      0.196917   6 C  s         
+    11      0.171518   2 C  s                10     -0.162132   2 C  s         
+    26      0.112832   6 C  s                25     -0.102150   6 C  s         
+    40     -0.100854  10 C  s                41      0.100320  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.904736D-01
+              MO Center= -5.3D-01, -3.8D-03, -1.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.492457   1 C  s                45     -0.427240  10 C  s         
+     1     -0.161383   1 C  s                 2      0.152659   1 C  s         
+    40      0.139771  10 C  s                41     -0.131687  10 C  s         
+    13     -0.100991   2 C  py               23      0.097831   5 H  s         
+    12     -0.095218   2 C  px               19      0.091639   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.787938D-01
+              MO Center=  4.7D-01, -1.4D-01,  1.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.415506   6 C  s                45     -0.340069  10 C  s         
+     6     -0.236958   1 C  s                26      0.172439   6 C  s         
+    25     -0.163643   6 C  s                12      0.154171   2 C  px        
+    40      0.110889  10 C  s                41     -0.106259  10 C  s         
+    34      0.095746   7 H  s                36      0.093444   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.206442D-01
+              MO Center=  4.5D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.464705   2 C  s                30     -0.282637   6 C  s         
+     6     -0.188484   1 C  s                45     -0.186346  10 C  s         
+    27     -0.178994   6 C  px                3      0.141950   1 C  px        
+    43     -0.140152  10 C  py               11      0.138501   2 C  s         
+    10     -0.134370   2 C  s                34     -0.127521   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.514258D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.224630   6 C  py                3     -0.174608   1 C  px        
+    34     -0.153481   7 H  s                13      0.151707   2 C  py        
+    32      0.144276   6 C  py               12      0.133943   2 C  px        
+    36      0.133981   8 H  s                42      0.129295  10 C  px        
+    35     -0.123095   7 H  s                27      0.122229   6 C  px        
+
+ Vector   10  Occ=2.000000D+00  E=-4.442212D-01
+              MO Center=  1.4D-01, -2.0D-01,  1.3D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.197089   1 C  py               27      0.196416   6 C  px        
+    12     -0.178037   2 C  px               42     -0.176646  10 C  px        
+    23     -0.155420   5 H  s                51     -0.144523  12 H  s         
+     8      0.141246   1 C  py               46     -0.129920  10 C  px        
+    43     -0.127321  10 C  py               30      0.125274   6 C  s         
+
+ Vector   11  Occ=2.000000D+00  E=-4.309924D-01
+              MO Center= -5.4D-01,  2.0D-01, -3.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.212608  10 C  pz                5      0.201365   1 C  pz        
+    48      0.156639  10 C  pz               38     -0.149839   9 H  s         
+     9      0.147507   1 C  pz               19     -0.137665   3 H  s         
+    39     -0.136965   9 H  s                 4      0.133481   1 C  py        
+    14      0.131870   2 C  pz               43      0.132241  10 C  py        
+
+ Vector   12  Occ=2.000000D+00  E=-3.846550D-01
+              MO Center= -7.3D-01,  1.8D-01, -4.1D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.250764   1 C  pz               44     -0.221790  10 C  pz        
+     9      0.200609   1 C  pz               48     -0.176449  10 C  pz        
+    19     -0.174786   3 H  s                38      0.170430   9 H  s         
+    20     -0.159208   3 H  s                43     -0.156316  10 C  py        
+    39      0.153435   9 H  s                21      0.150813   4 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.691682D-01
+              MO Center= -9.8D-02, -2.5D-01,  1.5D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.218207  10 C  px                4      0.206992   1 C  py        
+    23     -0.184953   5 H  s                24     -0.174978   5 H  s         
+    46      0.169899  10 C  px                8      0.164821   1 C  py        
+    51      0.155295  12 H  s                52      0.146399  12 H  s         
+    27     -0.142036   6 C  px                5     -0.135715   1 C  pz        
+
+ Vector   14  Occ=2.000000D+00  E=-3.648086D-01
+              MO Center=  4.5D-02,  2.0D-01, -9.7D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.232751   2 C  px               42     -0.215844  10 C  px        
+     3     -0.193707   1 C  px               27     -0.192981   6 C  px        
+    46     -0.182431  10 C  px                7     -0.148852   1 C  px        
+    16      0.145695   2 C  px               50      0.135796  11 H  s         
+    51     -0.134910  12 H  s                52     -0.129093  12 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.340825D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.232027   2 C  py               43     -0.213215  10 C  py        
+     3     -0.196034   1 C  px               47     -0.165611  10 C  py        
+    17      0.159593   2 C  py                4     -0.157457   1 C  py        
+    35      0.155779   7 H  s                37     -0.152817   8 H  s         
+     7     -0.150143   1 C  px               12      0.150634   2 C  px        
+
+ Vector   16  Occ=2.000000D+00  E=-2.412631D-01
+              MO Center=  5.9D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.332896   6 C  pz               29      0.306415   6 C  pz        
+    18      0.273750   2 C  pz               14      0.264735   2 C  pz        
+    32      0.177042   6 C  py               28      0.165505   6 C  py        
+    13      0.152219   2 C  py               17      0.148268   2 C  py        
+    39      0.130635   9 H  s                20      0.128872   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.555249D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.557282   6 C  pz               18      0.521512   2 C  pz        
+    14      0.321839   2 C  pz               17      0.309708   2 C  py        
+    20      0.306272   3 H  s                32     -0.303327   6 C  py        
+    39      0.303504   9 H  s                29     -0.295484   6 C  pz        
+    22     -0.223550   4 H  s                50     -0.207447  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.200146D-01
+              MO Center= -2.1D-01,  5.4D-02, -1.3D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.257093   1 C  s                45      1.226448  10 C  s         
+    52     -0.686135  12 H  s                24     -0.664903   5 H  s         
+    22     -0.659595   4 H  s                30      0.647897   6 C  s         
+    50     -0.641104  11 H  s                20     -0.629288   3 H  s         
+    39     -0.616448   9 H  s                37     -0.545353   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.584201D-01
+              MO Center= -1.1D-01,  2.4D-01, -1.4D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.863588  12 H  s                46      0.807886  10 C  px        
+    24     -0.735111   5 H  s                50      0.706264  11 H  s         
+    22      0.670390   4 H  s                39      0.634719   9 H  s         
+    37     -0.582690   8 H  s                20      0.530437   3 H  s         
+     8     -0.488867   1 C  py                7      0.446340   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.672261D-01
+              MO Center=  4.6D-01, -5.7D-01,  4.2D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.055025   7 H  s                37     -0.850744   8 H  s         
+    32      0.676358   6 C  py               24      0.615120   5 H  s         
+     8      0.552613   1 C  py                6      0.544768   1 C  s         
+    45     -0.541958  10 C  s                22     -0.451365   4 H  s         
+    50      0.419617  11 H  s                20     -0.402856   3 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.837768D-01
+              MO Center= -6.1D-01,  3.2D-02, -2.9D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.707704   1 C  s                45     -1.552985  10 C  s         
+    24     -0.899785   5 H  s                20     -0.820887   3 H  s         
+    39      0.787493   9 H  s                52      0.730290  12 H  s         
+    50      0.704112  11 H  s                22     -0.691840   4 H  s         
+    37      0.305459   8 H  s                 7     -0.285896   1 C  px        
+
+ Vector   22  Occ=0.000000D+00  E= 1.900182D-01
+              MO Center=  5.0D-01, -2.6D-01, -3.0D-02, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.391928   6 C  s                37     -0.874812   8 H  s         
+    35     -0.837042   7 H  s                45     -0.827019  10 C  s         
+    39      0.800067   9 H  s                52      0.584082  12 H  s         
+    20      0.540868   3 H  s                22     -0.536494   4 H  s         
+    24      0.520472   5 H  s                 6     -0.468326   1 C  s         
+
+ Vector   23  Occ=0.000000D+00  E= 2.006107D-01
+              MO Center= -3.8D-01, -3.1D-01,  1.5D-01, r^2= 5.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.150752   6 C  s                20     -0.935089   3 H  s         
+    22      0.900203   4 H  s                 9     -0.887963   1 C  pz        
+    35     -0.730205   7 H  s                50      0.618030  11 H  s         
+    37     -0.569817   8 H  s                45     -0.533940  10 C  s         
+    48     -0.501964  10 C  pz               24      0.453587   5 H  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.053293D-01
+              MO Center= -6.6D-01,  5.5D-01, -5.7D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50     -1.114318  11 H  s                39      1.083124   9 H  s         
+    20     -0.879189   3 H  s                48      0.850737  10 C  pz        
+    22      0.795757   4 H  s                 9     -0.677630   1 C  pz        
+    47      0.606088  10 C  py                8     -0.359601   1 C  py        
+    30     -0.300906   6 C  s                35      0.264009   7 H  s         
+
+ Vector   25  Occ=0.000000D+00  E= 2.350560D-01
+              MO Center=  2.5D-01, -5.1D-02,  1.3D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.077928  12 H  s                24      1.008226   5 H  s         
+    46      0.857767  10 C  px               37      0.752883   8 H  s         
+    35     -0.714094   7 H  s                 8      0.659059   1 C  py        
+    22     -0.619413   4 H  s                50      0.544872  11 H  s         
+    32     -0.468216   6 C  py                7     -0.447479   1 C  px        
+
+ Vector   26  Occ=0.000000D+00  E= 2.510914D-01
+              MO Center= -2.5D-01, -1.7D-02, -9.4D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.859277   2 C  s                 6     -1.148126   1 C  s         
+    45     -1.033278  10 C  s                 7     -0.973837   1 C  px        
+    47      0.919380  10 C  py               30     -0.708202   6 C  s         
+    16     -0.603995   2 C  px                8     -0.545770   1 C  py        
+    48     -0.474536  10 C  pz               18     -0.352250   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.457316D-01
+              MO Center=  2.7D-01, -1.8D-01,  1.1D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.801147   2 C  py                7      1.298751   1 C  px        
+    16      1.285971   2 C  px               32     -1.161747   6 C  py        
+    37      1.129858   8 H  s                 6      1.122510   1 C  s         
+    45     -1.126968  10 C  s                47      1.124007  10 C  py        
+    35     -1.081413   7 H  s                18     -0.793220   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.342089D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.881617   6 C  s                16     -2.600148   2 C  px        
+    31     -2.406181   6 C  px               15     -2.321678   2 C  s         
+    17      1.215028   2 C  py               32      1.198814   6 C  py        
+    18     -1.186108   2 C  pz               33     -1.049080   6 C  pz        
+     8     -0.859447   1 C  py               46      0.814068  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.494840D-01
+              MO Center= -3.7D-01,  7.8D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.597725  10 C  px                8      0.558318   1 C  py        
+    42      0.459273  10 C  px                4     -0.441087   1 C  py        
+     9     -0.376827   1 C  pz               23      0.370862   5 H  s         
+    51      0.353912  12 H  s                27     -0.315440   6 C  px        
+    47     -0.290683  10 C  py                5      0.273078   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.904302D-01
+              MO Center= -2.4D-01, -4.2D-01,  1.2D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.021458   1 C  px                3     -0.663840   1 C  px        
+    32     -0.610160   6 C  py               16      0.508863   2 C  px        
+    46     -0.451782  10 C  px               47      0.426658  10 C  py        
+    31     -0.405822   6 C  px               48     -0.371117  10 C  pz        
+    34     -0.308376   7 H  s                 6      0.304982   1 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.006446D-01
+              MO Center=  3.3D-01, -1.0D-01,  4.8D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.739560  10 C  py               29     -0.583224   6 C  pz        
+     9      0.566046   1 C  pz               33      0.497807   6 C  pz        
+    43     -0.418409  10 C  py               16     -0.409672   2 C  px        
+    14     -0.397574   2 C  pz               17      0.324935   2 C  py        
+    15      0.275751   2 C  s                 7     -0.270177   1 C  px        
+
+ Vector   32  Occ=0.000000D+00  E= 7.133256D-01
+              MO Center=  1.3D-01,  2.0D-01, -3.6D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.731872  10 C  py               16      0.711501   2 C  px        
+    48      0.680664  10 C  pz               15     -0.654479   2 C  s         
+     8      0.607146   1 C  py                7      0.522693   1 C  px        
+    43      0.499318  10 C  py               44     -0.463982  10 C  pz        
+    18      0.442105   2 C  pz               30     -0.434886   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.678176D-01
+              MO Center= -3.8D-01,  1.1D-01, -8.5D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.889490  10 C  pz                9      0.848023   1 C  pz        
+     8      0.560749   1 C  py               44      0.543522  10 C  pz        
+    47     -0.508589  10 C  py                5     -0.500006   1 C  pz        
+    19      0.344929   3 H  s                38     -0.344433   9 H  s         
+     4     -0.337600   1 C  py               21     -0.304082   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.118464D-01
+              MO Center=  6.8D-01, -3.5D-01,  3.9D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.798484   6 C  pz               29     -0.704615   6 C  pz        
+    32      0.496002   6 C  py               28     -0.441862   6 C  py        
+    17     -0.406098   2 C  py               16      0.357625   2 C  px        
+    14      0.347119   2 C  pz               48     -0.328834  10 C  pz        
+    18     -0.298570   2 C  pz                9     -0.274535   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.411298D-01
+              MO Center=  1.8D-01, -1.9D-01,  1.3D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.999258   2 C  py               47      0.762682  10 C  py        
+    13     -0.647204   2 C  py               16      0.607307   2 C  px        
+     7      0.590497   1 C  px               48     -0.514184  10 C  pz        
+     8      0.472495   1 C  py               34      0.462915   7 H  s         
+    18     -0.374587   2 C  pz               23      0.366029   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.511802D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.4D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.661221   8 H  s                31      0.615903   6 C  px        
+     7      0.602003   1 C  px               12     -0.532594   2 C  px        
+    34     -0.509414   7 H  s                30      0.501623   6 C  s         
+    27     -0.455409   6 C  px               46      0.359612  10 C  px        
+    16      0.350416   2 C  px               17      0.324923   2 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.930114D-01
+              MO Center= -6.3D-02, -5.0D-02,  6.5D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.479436   2 C  pz               16      1.356516   2 C  px        
+    30     -1.165593   6 C  s                 9     -1.055968   1 C  pz        
+    46     -0.810508  10 C  px               45      0.717279  10 C  s         
+     6      0.700888   1 C  s                48     -0.660102  10 C  pz        
+    14     -0.552283   2 C  pz               24      0.501862   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.356697D-01
+              MO Center= -1.5D-01, -3.4D-03, -1.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.178803   2 C  px                8      1.143434   1 C  py        
+    17     -1.011649   2 C  py               48      0.951606  10 C  pz        
+    46     -0.889649  10 C  px               30     -0.845133   6 C  s         
+     9      0.757304   1 C  pz               50     -0.712667  11 H  s         
+    22     -0.707403   4 H  s                47      0.704101  10 C  py        
+
+ Vector   39  Occ=0.000000D+00  E= 9.740172D-01
+              MO Center= -5.7D-01,  1.4D-01, -3.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.955767   2 C  px               30     -0.788413   6 C  s         
+    18      0.582850   2 C  pz               19      0.502080   3 H  s         
+    38      0.499835   9 H  s                 8      0.490139   1 C  py        
+    21      0.481540   4 H  s                17     -0.475335   2 C  py        
+    49      0.474533  11 H  s                46     -0.467087  10 C  px        
+
+ Vector   40  Occ=0.000000D+00  E= 9.947311D-01
+              MO Center=  1.4D-01, -8.1D-02, -3.9D-03, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.333976  10 C  px               17     -1.041283   2 C  py        
+     8      0.867112   1 C  py               16     -0.821035   2 C  px        
+    52     -0.813725  12 H  s                 9     -0.767849   1 C  pz        
+    24      0.762843   5 H  s                 6     -0.733112   1 C  s         
+    35      0.705217   7 H  s                37     -0.702446   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042350D+00
+              MO Center= -5.8D-01,  1.3D-01, -3.7D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.754344   3 H  s                18      0.693980   2 C  pz        
+    39      0.625998   9 H  s                50     -0.599408  11 H  s         
+    19     -0.593281   3 H  s                38     -0.554387   9 H  s         
+    49      0.513304  11 H  s                21      0.501585   4 H  s         
+    22     -0.475849   4 H  s                33     -0.426111   6 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053715D+00
+              MO Center=  7.3D-01, -4.9D-01,  4.7D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.412821   6 C  py               35      1.268285   7 H  s         
+    37     -1.213786   8 H  s                31      0.842511   6 C  px        
+    46     -0.775165  10 C  px               28     -0.704185   6 C  py        
+    22      0.694342   4 H  s                 8     -0.583746   1 C  py        
+    33     -0.555129   6 C  pz               52      0.543322  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.078908D+00
+              MO Center= -8.1D-01,  2.8D-01, -7.1D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.057763   9 H  s                20      1.012472   3 H  s         
+    50      0.851340  11 H  s                22     -0.815881   4 H  s         
+    38      0.672666   9 H  s                19     -0.612976   3 H  s         
+     9      0.563556   1 C  pz               48     -0.524537  10 C  pz        
+    49     -0.497406  11 H  s                21      0.471843   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.088738D+00
+              MO Center= -2.5D-01, -2.6D-01,  1.8D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.839361   5 H  s                51     -0.656221  12 H  s         
+    24     -0.648545   5 H  s                32     -0.631103   6 C  py        
+    31     -0.510312   6 C  px               46      0.482804  10 C  px        
+    17     -0.459320   2 C  py               52      0.422281  12 H  s         
+     7     -0.419983   1 C  px               16     -0.418156   2 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.112677D+00
+              MO Center=  4.0D-01, -6.6D-02,  1.0D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.912928   5 H  s                52      0.909755  12 H  s         
+    51     -0.808965  12 H  s                23     -0.675707   5 H  s         
+    31      0.657576   6 C  px               37     -0.652420   8 H  s         
+    35     -0.618829   7 H  s                30      0.422662   6 C  s         
+     6     -0.413651   1 C  s                27     -0.412390   6 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.148126D+00
+              MO Center= -6.0D-01,  3.9D-01, -4.0D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.887463  12 H  s                47      0.849296  10 C  py        
+     8      0.760139   1 C  py               24      0.725727   5 H  s         
+    46      0.613432  10 C  px               45      0.560471  10 C  s         
+    50     -0.551622  11 H  s                 6     -0.547254   1 C  s         
+    49      0.509623  11 H  s                21     -0.489232   4 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167451D+00
+              MO Center=  1.7D-01, -2.0D-01,  2.0D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.731266   2 C  px               30     -1.660556   6 C  s         
+    31      1.393471   6 C  px               17     -1.378674   2 C  py        
+    18      1.271895   2 C  pz               45      0.718952  10 C  s         
+    35     -0.715042   7 H  s                15      0.702444   2 C  s         
+    37     -0.695383   8 H  s                32     -0.673919   6 C  py        
+
+ Vector   48  Occ=0.000000D+00  E= 1.425590D+00
+              MO Center=  4.9D-01, -3.2D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.302092   6 C  s                26     -1.252831   6 C  s         
+    11     -0.928391   2 C  s                15      0.900793   2 C  s         
+    16     -0.818597   2 C  px               37     -0.623296   8 H  s         
+    35     -0.594303   7 H  s                 2     -0.540805   1 C  s         
+    41     -0.542741  10 C  s                45      0.540997  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.510126D+00
+              MO Center=  6.3D-01, -4.3D-01,  3.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.086302   2 C  py               32     -2.233974   6 C  py        
+    16      2.213981   2 C  px               45     -1.496366  10 C  s         
+    31     -1.387373   6 C  px                6      1.324586   1 C  s         
+    18     -1.329033   2 C  pz               33      0.996622   6 C  pz        
+     7      0.842161   1 C  px               35     -0.790100   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.745284D+00
+              MO Center=  4.6D-01, -2.5D-01,  1.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.702557   6 C  s                 6     -2.033206   1 C  s         
+    45     -1.816786  10 C  s                16     -1.790947   2 C  px        
+    15     -1.762404   2 C  s                26     -1.302604   6 C  s         
+    41      0.969544  10 C  s                 2      0.933669   1 C  s         
+    31     -0.869687   6 C  px               11      0.707732   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.909064D+00
+              MO Center=  6.4D-02, -5.2D-02,  3.2D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.967119   2 C  s                45     -2.809213  10 C  s         
+     6     -2.533746   1 C  s                30     -2.208907   6 C  s         
+    11     -1.632280   2 C  s                41      0.993640  10 C  s         
+     2      0.894877   1 C  s                 7     -0.587408   1 C  px        
+    31      0.571902   6 C  px               52      0.493562  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.035803D+00
+              MO Center= -5.5D-01,  1.2D-01, -2.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.148521   1 C  s                45     -3.919526  10 C  s         
+    17      2.164563   2 C  py               16      1.618373   2 C  px        
+     2     -1.531460   1 C  s                41      1.457732  10 C  s         
+    18     -0.922686   2 C  pz               32     -0.846059   6 C  py        
+     7      0.763349   1 C  px               47      0.710354  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16238646 y =  -0.23330675 z =   0.10521663
+
+ moments of inertia (a.u.)
+ ------------------
+         213.411665058659         -22.313725883365         -23.038733938690
+         -22.313725883365         250.615790910646          77.600030934780
+         -23.038733938690          77.600030934780         341.524131677413
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.155702     -2.113567     -2.113567      4.071431
+     1   0 1 0      0.050626      3.510455      3.510455     -6.970284
+     1   0 0 1     -0.127356     -1.339222     -1.339222      2.551088
+
+     2   2 0 0    -19.087852    -71.284169    -71.284169    123.480486
+     2   1 1 0      0.265015     -6.866898     -6.866898     13.998811
+     2   1 0 1      0.115458     -7.001270     -7.001270     14.117998
+     2   0 2 0    -19.364309    -60.687511    -60.687511    102.010714
+     2   0 1 1     -0.748623     24.381237     24.381237    -49.511098
+     2   0 0 2    -20.467803    -31.569658    -31.569658     42.671513
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.255857  -1.549673   0.370054    0.000489   0.000830  -0.000017
+   2 C       0.309661  -0.291350   0.254174   -0.000858   0.000246   0.000826
+   3 H      -2.858719  -2.049635  -1.552181    0.000893   0.000728   0.000244
+   4 H      -3.691293  -0.263515   1.136686   -0.000791  -0.000177  -0.001006
+   5 H      -2.215796  -3.269661   1.512053   -0.000005   0.000535  -0.000591
+   6 C       2.414619  -1.316757   1.185083   -0.000917   0.000337  -0.000213
+   7 H       2.440485  -3.123235   2.154302    0.001491  -0.000060  -0.000850
+   8 H       4.223792  -0.383094   0.938693   -0.000987   0.000042  -0.001583
+   9 H      -0.019331   1.673426  -3.232872    0.001268  -0.003324   0.001883
+  10 C       0.371569   2.140662  -1.250326   -0.000171  -0.000404   0.001661
+  11 H      -1.065892   3.489549  -0.608970    0.000771   0.001060  -0.000230
+  12 H       2.218230   3.058592  -1.150536   -0.001183   0.000187  -0.000123
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   4 energy=       -156.372348
+ string: running bead                     5
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:    101.8
+   Time prior to 1st pass:    101.8
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3726341256 -2.76D+02  1.50D-04  6.09D-05   101.9
+ d= 0,ls=0.0,diis     2   -156.3726433215 -9.20D-06  6.87D-05  6.18D-06   101.9
+ d= 0,ls=0.0,diis     3   -156.3726436468 -3.25D-07  3.56D-05  3.68D-06   101.9
+ d= 0,ls=0.0,diis     4   -156.3726441187 -4.72D-07  5.98D-06  1.18D-07   102.0
+
+
+         Total DFT energy =     -156.372644118731
+      One electron energy =     -444.691190417977
+           Coulomb energy =      193.611730341867
+    Exchange-Corr. energy =      -24.590897663954
+ Nuclear repulsion energy =      119.297713621333
+
+ Numeric. integr. density =       31.999993395245
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.013006D+01
+              MO Center=  1.6D-01, -1.6D-01,  1.2D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985532   2 C  s                11      0.109971   2 C  s         
+    15     -0.094876   2 C  s                30      0.032891   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011294D+01
+              MO Center= -1.0D+00, -5.6D-01,  8.0D-02, r^2= 7.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.918771   1 C  s                40     -0.359069  10 C  s         
+     2      0.105707   1 C  s                 6     -0.091137   1 C  s         
+    41     -0.043090  10 C  s                45      0.041751  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011219D+01
+              MO Center=  1.0D-02,  8.7D-01, -5.6D-01, r^2= 7.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.918315  10 C  s                 1      0.357957   1 C  s         
+    41      0.103915  10 C  s                45     -0.084560  10 C  s         
+     2      0.038743   1 C  s                 6     -0.027246   1 C  s         
+    10      0.025016   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010173D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985080   6 C  s                26      0.106420   6 C  s         
+    30     -0.080818   6 C  s                15      0.025083   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.032069D-01
+              MO Center=  1.1D-01, -1.3D-01,  6.0D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.333652   2 C  s                 6      0.240996   1 C  s         
+    45      0.238703  10 C  s                30      0.197648   6 C  s         
+    11      0.171572   2 C  s                10     -0.162014   2 C  s         
+    26      0.112952   6 C  s                25     -0.102284   6 C  s         
+     1     -0.099813   1 C  s                40     -0.100159  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.902414D-01
+              MO Center= -5.1D-01,  2.5D-02, -1.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.486933   1 C  s                45     -0.433522  10 C  s         
+     1     -0.159637   1 C  s                 2      0.151016   1 C  s         
+    40      0.141954  10 C  s                41     -0.133878  10 C  s         
+    13     -0.101685   2 C  py               23      0.096822   5 H  s         
+    12     -0.092761   2 C  px               19      0.090618   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.787731D-01
+              MO Center=  4.6D-01, -1.6D-01,  1.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.415841   6 C  s                45     -0.333752  10 C  s         
+     6     -0.245529   1 C  s                26      0.172496   6 C  s         
+    25     -0.163606   6 C  s                12      0.155314   2 C  px        
+    40      0.108902  10 C  s                41     -0.104434  10 C  s         
+    34      0.095267   7 H  s                36      0.093762   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.209705D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.463571   2 C  s                30     -0.283031   6 C  s         
+     6     -0.189092   1 C  s                45     -0.183806  10 C  s         
+    27     -0.178663   6 C  px                3      0.140890   1 C  px        
+    43     -0.139645  10 C  py               11      0.138644   2 C  s         
+    10     -0.134390   2 C  s                34     -0.128190   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.513494D-01
+              MO Center=  4.4D-01, -2.8D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.221778   6 C  py                3     -0.175592   1 C  px        
+    13      0.155046   2 C  py               34     -0.150541   7 H  s         
+    32      0.143103   6 C  py               36      0.135388   8 H  s         
+    12      0.130133   2 C  px               42      0.128987  10 C  px        
+    27      0.126472   6 C  px               35     -0.120995   7 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.441125D-01
+              MO Center=  1.4D-01, -2.0D-01,  1.3D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.197917   1 C  py               27      0.194328   6 C  px        
+    12     -0.180594   2 C  px               42     -0.178154  10 C  px        
+    23     -0.155977   5 H  s                51     -0.144227  12 H  s         
+     8      0.141914   1 C  py               46     -0.130970  10 C  px        
+    30      0.123668   6 C  s                43     -0.123980  10 C  py        
+
+ Vector   11  Occ=2.000000D+00  E=-4.299438D-01
+              MO Center= -5.7D-01,  1.7D-01, -3.1D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.209011   1 C  pz               44      0.208112  10 C  pz        
+     9      0.153363   1 C  pz               48      0.153942  10 C  pz        
+    38     -0.143527   9 H  s                19     -0.141689   3 H  s         
+    14      0.133519   2 C  pz                4      0.132708   1 C  py        
+    21      0.132848   4 H  s                39     -0.132198   9 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.838773D-01
+              MO Center= -7.1D-01,  2.4D-01, -4.2D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.242331   1 C  pz               44     -0.230961  10 C  pz        
+     9      0.193921   1 C  pz               48     -0.183901  10 C  pz        
+    38      0.173788   9 H  s                19     -0.168478   3 H  s         
+    39      0.158432   9 H  s                43     -0.154338  10 C  py        
+    20     -0.152852   3 H  s                21      0.152608   4 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.692444D-01
+              MO Center=  5.9D-02, -4.2D-02,  5.0D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.250235  10 C  px                4      0.196451   1 C  py        
+    46      0.197034  10 C  px               51      0.175702  12 H  s         
+    23     -0.169852   5 H  s                52      0.165449  12 H  s         
+    24     -0.160835   5 H  s                 8      0.154435   1 C  py        
+    28     -0.155025   6 C  py               36     -0.123027   8 H  s         
+
+ Vector   14  Occ=2.000000D+00  E=-3.655036D-01
+              MO Center= -9.9D-02, -2.6D-02, -1.1D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.230586   2 C  px               27     -0.210321   6 C  px        
+     3     -0.204468   1 C  px               42     -0.176761  10 C  px        
+     7     -0.157356   1 C  px               46     -0.151566  10 C  px        
+    16      0.144786   2 C  px               50      0.121590  11 H  s         
+    22      0.116570   4 H  s                31     -0.116110   6 C  px        
+
+ Vector   15  Occ=2.000000D+00  E=-3.340490D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.227551   2 C  py               43     -0.214047  10 C  py        
+     3     -0.200633   1 C  px               47     -0.166933  10 C  py        
+    17      0.156474   2 C  py                4     -0.155268   1 C  py        
+    12      0.156010   2 C  px                7     -0.153743   1 C  px        
+    35      0.153759   7 H  s                37     -0.154428   8 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.413989D-01
+              MO Center=  5.9D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.332047   6 C  pz               29      0.305711   6 C  pz        
+    18      0.270781   2 C  pz               14      0.262704   2 C  pz        
+    32      0.177733   6 C  py               28      0.165468   6 C  py        
+    13      0.155881   2 C  py               17      0.151946   2 C  py        
+    39      0.129472   9 H  s                20      0.128531   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.513943D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.556561   6 C  pz               18      0.518887   2 C  pz        
+    14      0.320239   2 C  pz               17      0.312749   2 C  py        
+    32     -0.302546   6 C  py               39      0.299646   9 H  s         
+    29     -0.296151   6 C  pz               20      0.293430   3 H  s         
+    22     -0.231271   4 H  s                50     -0.216380  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.201168D-01
+              MO Center= -2.1D-01,  5.0D-02, -1.2D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.253852   1 C  s                45      1.228117  10 C  s         
+    52     -0.693584  12 H  s                24     -0.669427   5 H  s         
+    22     -0.652974   4 H  s                30      0.653177   6 C  s         
+    50     -0.638597  11 H  s                20     -0.627648   3 H  s         
+    39     -0.611540   9 H  s                37     -0.546155   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.585621D-01
+              MO Center= -1.1D-01,  2.5D-01, -1.6D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.857527  12 H  s                46      0.814159  10 C  px        
+    24     -0.721703   5 H  s                50      0.710347  11 H  s         
+    22      0.665173   4 H  s                39      0.646802   9 H  s         
+    37     -0.592027   8 H  s                20      0.547690   3 H  s         
+     8     -0.485435   1 C  py               31      0.453168   6 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.666091D-01
+              MO Center=  4.5D-01, -5.8D-01,  4.1D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.055667   7 H  s                37     -0.839945   8 H  s         
+    32      0.674496   6 C  py               24      0.601915   5 H  s         
+     6      0.571608   1 C  s                45     -0.571035  10 C  s         
+     8      0.542609   1 C  py               22     -0.457445   4 H  s         
+    20     -0.436358   3 H  s                50      0.394300  11 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.836755D-01
+              MO Center= -6.0D-01,  3.3D-02, -2.8D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.688888   1 C  s                45     -1.554648  10 C  s         
+    24     -0.914746   5 H  s                20     -0.802132   3 H  s         
+    39      0.785186   9 H  s                52      0.742572  12 H  s         
+    50      0.697891  11 H  s                22     -0.683855   4 H  s         
+    37      0.315260   8 H  s                 7     -0.290839   1 C  px        
+
+ Vector   22  Occ=0.000000D+00  E= 1.906320D-01
+              MO Center=  5.8D-01, -3.2D-01,  3.7D-02, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.460990   6 C  s                37     -0.892228   8 H  s         
+    35     -0.884449   7 H  s                45     -0.838543  10 C  s         
+    39      0.751581   9 H  s                52      0.607267  12 H  s         
+    24      0.551786   5 H  s                20      0.507296   3 H  s         
+     6     -0.503725   1 C  s                22     -0.501907   4 H  s         
+
+ Vector   23  Occ=0.000000D+00  E= 2.000939D-01
+              MO Center= -4.5D-01, -2.5D-01,  9.0D-02, r^2= 5.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.074120   6 C  s                20     -0.950144   3 H  s         
+    22      0.904551   4 H  s                 9     -0.897141   1 C  pz        
+    35     -0.685540   7 H  s                50      0.668020  11 H  s         
+    48     -0.540721  10 C  pz               37     -0.528783   8 H  s         
+    39     -0.494032   9 H  s                45     -0.493411  10 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.045533D-01
+              MO Center= -7.0D-01,  5.6D-01, -5.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50     -1.115323  11 H  s                39      1.070297   9 H  s         
+    20     -0.871150   3 H  s                48      0.844818  10 C  pz        
+    22      0.832456   4 H  s                 9     -0.676788   1 C  pz        
+    47      0.598064  10 C  py                8     -0.391257   1 C  py        
+    30     -0.262894   6 C  s                35      0.222216   7 H  s         
+
+ Vector   25  Occ=0.000000D+00  E= 2.350650D-01
+              MO Center=  2.6D-01, -3.9D-02,  1.0D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.093228  12 H  s                24      1.001731   5 H  s         
+    46      0.873023  10 C  px               37      0.770814   8 H  s         
+    35     -0.690556   7 H  s                 8      0.638709   1 C  py        
+    22     -0.602453   4 H  s                50      0.532682  11 H  s         
+     7     -0.468000   1 C  px               32     -0.469346   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.498612D-01
+              MO Center= -2.5D-01, -9.7D-03, -9.9D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.851288   2 C  s                 6     -1.153357   1 C  s         
+    45     -1.028046  10 C  s                 7     -0.956282   1 C  px        
+    47      0.908795  10 C  py               30     -0.692003   6 C  s         
+    16     -0.605414   2 C  px                8     -0.561272   1 C  py        
+    48     -0.506599  10 C  pz               18     -0.340554   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.452945D-01
+              MO Center=  2.6D-01, -1.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.799629   2 C  py                7      1.301442   1 C  px        
+    16      1.268237   2 C  px               32     -1.148816   6 C  py        
+     6      1.122075   1 C  s                37      1.122837   8 H  s         
+    47      1.115596  10 C  py               45     -1.106577  10 C  s         
+    35     -1.079147   7 H  s                18     -0.799541   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.347540D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.867242   6 C  s                16     -2.593486   2 C  px        
+    31     -2.397062   6 C  px               15     -2.319965   2 C  s         
+    17      1.198287   2 C  py               18     -1.198058   2 C  pz        
+    32      1.192103   6 C  py               33     -1.076219   6 C  pz        
+     8     -0.857056   1 C  py               46      0.812479  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.492850D-01
+              MO Center= -3.7D-01,  7.7D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.606260  10 C  px                8      0.560638   1 C  py        
+    42      0.462361  10 C  px                4     -0.440502   1 C  py        
+     9     -0.376337   1 C  pz               23      0.370928   5 H  s         
+    51      0.354476  12 H  s                27     -0.315089   6 C  px        
+    47     -0.275190  10 C  py                5      0.272900   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.909373D-01
+              MO Center= -1.9D-01, -3.6D-01,  1.0D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.994166   1 C  px                3     -0.644351   1 C  px        
+    32     -0.613008   6 C  py               47      0.494253  10 C  py        
+    16      0.459386   2 C  px               46     -0.446835  10 C  px        
+    31     -0.404704   6 C  px               48     -0.374647  10 C  pz        
+    43     -0.329227  10 C  py               34     -0.312754   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.004902D-01
+              MO Center=  3.0D-01, -1.6D-01,  7.1D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.669269  10 C  py               29     -0.577649   6 C  pz        
+     9      0.558673   1 C  pz               33      0.482504   6 C  pz        
+    14     -0.410309   2 C  pz               16     -0.399878   2 C  px        
+    43     -0.382360  10 C  py                7     -0.319217   1 C  px        
+    17      0.279192   2 C  py               13     -0.277664   2 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.117960D-01
+              MO Center=  1.1D-01,  2.0D-01, -5.6D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.763054  10 C  py               16     -0.735062   2 C  px        
+    15      0.682020   2 C  s                48     -0.679378  10 C  pz        
+     8     -0.605666   1 C  py                7     -0.546308   1 C  px        
+    43     -0.509791  10 C  py               18     -0.456774   2 C  pz        
+    44      0.455483  10 C  pz               30      0.447027   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.676039D-01
+              MO Center= -3.9D-01,  9.8D-02, -1.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.877597  10 C  pz                9      0.871028   1 C  pz        
+     8      0.551773   1 C  py               44      0.530037  10 C  pz        
+     5     -0.509482   1 C  pz               47     -0.494272  10 C  py        
+    19      0.340850   3 H  s                38     -0.342534   9 H  s         
+     4     -0.335965   1 C  py               21     -0.305284   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.114712D-01
+              MO Center=  7.0D-01, -3.8D-01,  3.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.816676   6 C  pz               29     -0.718500   6 C  pz        
+    32      0.492637   6 C  py               28     -0.437192   6 C  py        
+    17     -0.365427   2 C  py               14      0.362675   2 C  pz        
+    18     -0.355250   2 C  pz               16      0.307893   2 C  px        
+    48     -0.280749  10 C  pz                9     -0.260855   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.404840D-01
+              MO Center=  1.3D-01, -2.1D-01,  1.2D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.036128   2 C  py               47      0.786347  10 C  py        
+    13     -0.646166   2 C  py                7      0.629678   1 C  px        
+    16      0.565415   2 C  px               48     -0.499114  10 C  pz        
+     8      0.459276   1 C  py               34      0.451604   7 H  s         
+    18     -0.439303   2 C  pz               23      0.378249   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.507995D-01
+              MO Center=  1.1D+00, -6.1D-01,  5.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.666819   8 H  s                31      0.647642   6 C  px        
+     7      0.578706   1 C  px               34     -0.528339   7 H  s         
+    12     -0.521760   2 C  px               30      0.485844   6 C  s         
+    27     -0.461438   6 C  px               46      0.349619  10 C  px        
+    16      0.343953   2 C  px               33      0.300096   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.971959D-01
+              MO Center= -7.1D-02,  4.5D-03,  2.1D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.483867   2 C  px               18      1.403853   2 C  pz        
+    30     -1.254927   6 C  s                 9     -1.023634   1 C  pz        
+    46     -0.885357  10 C  px                6      0.742853   1 C  s         
+    45      0.719230  10 C  s                48     -0.689331  10 C  pz        
+    24      0.537511   5 H  s                52      0.523418  12 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.344117D-01
+              MO Center= -1.4D-01, -5.2D-03, -1.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.093493   1 C  py               16      1.086728   2 C  px        
+    48      0.990808  10 C  pz               17     -0.979281   2 C  py        
+    46     -0.837710  10 C  px                9      0.826975   1 C  pz        
+    30     -0.747910   6 C  s                18     -0.713694   2 C  pz        
+    47      0.715431  10 C  py               50     -0.697232  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.733345D-01
+              MO Center= -5.6D-01,  1.7D-01, -3.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.956779   2 C  px               30     -0.777647   6 C  s         
+    18      0.550688   2 C  pz               38      0.501498   9 H  s         
+    19      0.494554   3 H  s                21      0.483005   4 H  s         
+    49      0.480832  11 H  s                 8      0.476567   1 C  py        
+    46     -0.475661  10 C  px               17     -0.469648   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.943295D-01
+              MO Center=  1.3D-01, -1.2D-01,  1.4D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.314616  10 C  px               17     -1.046061   2 C  py        
+     8      0.896044   1 C  py               16     -0.791900   2 C  px        
+    52     -0.788575  12 H  s                24      0.770132   5 H  s         
+     9     -0.752747   1 C  pz                6     -0.719827   1 C  s         
+    35      0.714254   7 H  s                37     -0.705360   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042307D+00
+              MO Center= -6.2D-01,  1.9D-01, -4.0D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.727095   3 H  s                18      0.693789   2 C  pz        
+    39      0.652188   9 H  s                50     -0.621866  11 H  s         
+    19     -0.582295   3 H  s                38     -0.575824   9 H  s         
+    49      0.528308  11 H  s                21      0.512630   4 H  s         
+    22     -0.507329   4 H  s                33     -0.399541   6 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.052896D+00
+              MO Center=  7.9D-01, -5.1D-01,  4.8D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.432558   6 C  py               35      1.288259   7 H  s         
+    37     -1.231497   8 H  s                31      0.858717   6 C  px        
+    46     -0.772950  10 C  px               28     -0.715356   6 C  py        
+    22      0.638463   4 H  s                 8     -0.583203   1 C  py        
+    33     -0.579917   6 C  pz               52      0.524716  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077798D+00
+              MO Center= -9.0D-01,  2.8D-01, -6.7D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.026760   3 H  s                39     -1.027218   9 H  s         
+    50      0.874752  11 H  s                22     -0.857198   4 H  s         
+    38      0.645066   9 H  s                19     -0.626518   3 H  s         
+     9      0.581093   1 C  pz               48     -0.537307  10 C  pz        
+    49     -0.511573  11 H  s                21      0.503354   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.088307D+00
+              MO Center= -2.0D-01, -2.4D-01,  1.5D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.834194   5 H  s                51     -0.686431  12 H  s         
+    24     -0.651677   5 H  s                32     -0.620704   6 C  py        
+    31     -0.493292   6 C  px               17     -0.474257   2 C  py        
+    52      0.472517  12 H  s                46      0.462004  10 C  px        
+     7     -0.422856   1 C  px               16     -0.417489   2 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.111436D+00
+              MO Center=  4.1D-01, -7.8D-02,  1.1D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.936108  12 H  s                24      0.905269   5 H  s         
+    51     -0.807722  12 H  s                31      0.688786   6 C  px        
+    23     -0.684989   5 H  s                37     -0.672744   8 H  s         
+    35     -0.610369   7 H  s                27     -0.421333   6 C  px        
+    30      0.390372   6 C  s                 6     -0.385904   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.147641D+00
+              MO Center= -6.6D-01,  3.6D-01, -3.9D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.871195  12 H  s                47      0.803716  10 C  py        
+     8      0.794213   1 C  py               24      0.737660   5 H  s         
+    46      0.627367  10 C  px               45      0.590877  10 C  s         
+     6     -0.537204   1 C  s                50     -0.531261  11 H  s         
+    21     -0.506256   4 H  s                49      0.504581  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167977D+00
+              MO Center=  1.9D-01, -1.8D-01,  1.7D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.740506   2 C  px               30     -1.663368   6 C  s         
+    31      1.382361   6 C  px               17     -1.363725   2 C  py        
+    18      1.293249   2 C  pz               15      0.714412   2 C  s         
+    35     -0.704868   7 H  s                37     -0.702564   8 H  s         
+     6      0.694647   1 C  s                45      0.692887  10 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.424521D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.295098   6 C  s                26     -1.250101   6 C  s         
+    11     -0.930033   2 C  s                15      0.904416   2 C  s         
+    16     -0.813689   2 C  px               37     -0.619839   8 H  s         
+    35     -0.592748   7 H  s                41     -0.544466  10 C  s         
+     2     -0.539466   1 C  s                45      0.534527  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.508846D+00
+              MO Center=  6.3D-01, -4.2D-01,  3.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.081986   2 C  py               32     -2.219214   6 C  py        
+    16      2.199824   2 C  px               45     -1.459276  10 C  s         
+    31     -1.383305   6 C  px                6      1.331367   1 C  s         
+    18     -1.334519   2 C  pz               33      0.989757   6 C  pz        
+     7      0.851022   1 C  px               35     -0.777313   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742910D+00
+              MO Center=  4.6D-01, -2.5D-01,  1.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.714776   6 C  s                 6     -1.991163   1 C  s         
+    45     -1.837404  10 C  s                15     -1.779241   2 C  s         
+    16     -1.768749   2 C  px               26     -1.306800   6 C  s         
+    41      0.968161  10 C  s                 2      0.924512   1 C  s         
+    31     -0.883457   6 C  px               11      0.712949   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.910281D+00
+              MO Center=  5.0D-02, -6.4D-02,  2.6D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.939945   2 C  s                45     -2.776111  10 C  s         
+     6     -2.587057   1 C  s                30     -2.181208   6 C  s         
+    11     -1.626953   2 C  s                41      0.983095  10 C  s         
+     2      0.918346   1 C  s                 7     -0.595608   1 C  px        
+    31      0.562078   6 C  px               52      0.496477  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034244D+00
+              MO Center= -5.5D-01,  1.3D-01, -2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.122612   1 C  s                45     -3.934504  10 C  s         
+    17      2.166568   2 C  py               16      1.609034   2 C  px        
+     2     -1.524388   1 C  s                41      1.461599  10 C  s         
+    18     -0.939041   2 C  pz               32     -0.859040   6 C  py        
+     7      0.758991   1 C  px               47      0.697872  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.15979977 y =  -0.23351987 z =   0.09630620
+
+ moments of inertia (a.u.)
+ ------------------
+         214.633786387697         -22.102967112810         -23.270876691987
+         -22.102967112810         251.363807694153          78.500856703090
+         -23.270876691987          78.500856703090         341.713355701928
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.156364     -2.067513     -2.067513      3.978663
+     1   0 1 0      0.055099      3.502394      3.502394     -6.949688
+     1   0 0 1     -0.123121     -1.205975     -1.205975      2.288829
+
+     2   2 0 0    -19.088705    -71.232709    -71.232709    123.376713
+     2   1 1 0      0.246852     -6.806092     -6.806092     13.859035
+     2   1 0 1      0.139193     -7.053257     -7.053257     14.245707
+     2   0 2 0    -19.359980    -60.810443    -60.810443    102.260907
+     2   0 1 1     -0.789573     24.634793     24.634793    -50.059159
+     2   0 0 2    -20.452155    -31.826976    -31.826976     43.201797
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.255921  -1.552175   0.368844    0.000367   0.000666   0.000349
+   2 C       0.310918  -0.297605   0.233702   -0.000906   0.000006   0.001073
+   3 H      -2.875746  -2.031438  -1.552082    0.001381   0.001035   0.000380
+   4 H      -3.678505  -0.265747   1.160430   -0.000850  -0.000013  -0.000848
+   5 H      -2.211332  -3.281882   1.497683   -0.000162   0.000181  -0.000362
+   6 C       2.412656  -1.315149   1.186888   -0.000845   0.000252   0.000978
+   7 H       2.441474  -3.123796   2.158585    0.002060  -0.001247  -0.000603
+   8 H       4.224751  -0.383584   0.947067   -0.000665  -0.000022  -0.001333
+   9 H      -0.081116   1.734451  -3.256256    0.000337  -0.000801   0.000609
+  10 C       0.363685   2.142316  -1.269964   -0.000109  -0.000547   0.001092
+  11 H      -1.049931   3.498060  -0.591543    0.000535   0.000699  -0.001361
+  12 H       2.221041   3.039921  -1.191882   -0.001141  -0.000209   0.000027
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   5 energy=       -156.372644
+ string: running bead                     6
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:    102.2
+   Time prior to 1st pass:    102.2
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3728282289 -2.76D+02  1.55D-04  6.66D-05   102.3
+ d= 0,ls=0.0,diis     2   -156.3728379364 -9.71D-06  7.29D-05  6.97D-06   102.3
+ d= 0,ls=0.0,diis     3   -156.3728382787 -3.42D-07  3.86D-05  4.29D-06   102.4
+ d= 0,ls=0.0,diis     4   -156.3728388183 -5.40D-07  7.29D-06  2.16D-07   102.4
+
+
+         Total DFT energy =     -156.372838818342
+      One electron energy =     -444.672327899080
+           Coulomb energy =      193.602015263887
+    Exchange-Corr. energy =      -24.590582857694
+ Nuclear repulsion energy =      119.288056674545
+
+ Numeric. integr. density =       31.999993605952
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.013007D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.2D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985527   2 C  s                11      0.109961   2 C  s         
+    15     -0.094862   2 C  s                30      0.032916   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011291D+01
+              MO Center= -9.5D-01, -4.8D-01,  4.1D-02, r^2= 9.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.895747   1 C  s                40     -0.413283  10 C  s         
+     2      0.103203   1 C  s                 6     -0.089354   1 C  s         
+    41     -0.049219  10 C  s                45      0.046745  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011223D+01
+              MO Center= -5.0D-02,  7.9D-01, -5.2D-01, r^2= 9.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.895224  10 C  s                 1      0.412193   1 C  s         
+    41      0.101162  10 C  s                45     -0.081993  10 C  s         
+     2      0.044987   1 C  s                 6     -0.032590   1 C  s         
+    10      0.025793   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010183D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985074   6 C  s                26      0.106416   6 C  s         
+    30     -0.080832   6 C  s                15      0.025093   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.031535D-01
+              MO Center=  1.1D-01, -1.3D-01,  5.8D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.333398   2 C  s                 6      0.241051   1 C  s         
+    45      0.238708  10 C  s                30      0.197868   6 C  s         
+    11      0.171644   2 C  s                10     -0.162022   2 C  s         
+    26      0.112972   6 C  s                25     -0.102316   6 C  s         
+     1     -0.099882   1 C  s                40     -0.100064  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.902390D-01
+              MO Center= -5.0D-01,  3.9D-02, -1.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.483768   1 C  s                45     -0.437683  10 C  s         
+     1     -0.158578   1 C  s                 2      0.149991   1 C  s         
+    40      0.143330  10 C  s                41     -0.135218  10 C  s         
+    13     -0.102920   2 C  py               23      0.096357   5 H  s         
+    12     -0.090731   2 C  px               19      0.089832   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.787613D-01
+              MO Center=  4.5D-01, -1.7D-01,  1.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.416130   6 C  s                45     -0.328273  10 C  s         
+     6     -0.251744   1 C  s                26      0.172679   6 C  s         
+    25     -0.163754   6 C  s                12      0.156293   2 C  px        
+    40      0.107152  10 C  s                41     -0.102806  10 C  s         
+    34      0.095240   7 H  s                36      0.093972   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.209457D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.463475   2 C  s                30     -0.282866   6 C  s         
+     6     -0.188933   1 C  s                45     -0.183986  10 C  s         
+    27     -0.178254   6 C  px                3      0.140707   1 C  px        
+    43     -0.139874  10 C  py               11      0.138698   2 C  s         
+    10     -0.134405   2 C  s                34     -0.127944   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.513976D-01
+              MO Center=  4.4D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.220168   6 C  py                3     -0.175437   1 C  px        
+    13      0.156424   2 C  py               34     -0.149321   7 H  s         
+    32      0.142144   6 C  py               36      0.136698   8 H  s         
+    27      0.129842   6 C  px               12      0.127412   2 C  px        
+    42      0.126962  10 C  px               35     -0.120164   7 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.440665D-01
+              MO Center=  1.4D-01, -2.0D-01,  1.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.197934   1 C  py               27      0.192241   6 C  px        
+    12     -0.182913   2 C  px               42     -0.180609  10 C  px        
+    23     -0.155428   5 H  s                51     -0.145103  12 H  s         
+     8      0.141827   1 C  py               46     -0.132749  10 C  px        
+    30      0.124232   6 C  s                43     -0.121960  10 C  py        
+
+ Vector   11  Occ=2.000000D+00  E=-4.299200D-01
+              MO Center= -5.7D-01,  1.7D-01, -3.0D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.210272   1 C  pz               44      0.208894  10 C  pz        
+     9      0.154432   1 C  pz               48      0.154482  10 C  pz        
+    38     -0.141876   9 H  s                19     -0.140987   3 H  s         
+    14      0.134012   2 C  pz               21      0.133872   4 H  s         
+     4      0.131471   1 C  py               20     -0.130643   3 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.838741D-01
+              MO Center= -7.2D-01,  2.5D-01, -4.2D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.240787   1 C  pz               44     -0.232863  10 C  pz        
+     9      0.192689   1 C  pz               48     -0.185682  10 C  pz        
+    38      0.171773   9 H  s                19     -0.166716   3 H  s         
+    39      0.156626   9 H  s                21      0.154728   4 H  s         
+    20     -0.151248   3 H  s                43     -0.151398  10 C  py        
+
+ Vector   13  Occ=2.000000D+00  E=-3.692276D-01
+              MO Center=  6.7D-02, -4.7D-02,  4.0D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.250230  10 C  px               46      0.197095  10 C  px        
+     4      0.195396   1 C  py               51      0.176551  12 H  s         
+    23     -0.169976   5 H  s                52      0.166289  12 H  s         
+    24     -0.160890   5 H  s                28     -0.155674   6 C  py        
+     8      0.153681   1 C  py                5     -0.123918   1 C  pz        
+
+ Vector   14  Occ=2.000000D+00  E=-3.654220D-01
+              MO Center= -1.0D-01, -3.7D-02, -1.5D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.229874   2 C  px               27     -0.209801   6 C  px        
+     3     -0.204713   1 C  px               42     -0.175929  10 C  px        
+     7     -0.157664   1 C  px               46     -0.150950  10 C  px        
+    16      0.144501   2 C  px               50      0.118713  11 H  s         
+    22      0.115236   4 H  s                31     -0.115726   6 C  px        
+
+ Vector   15  Occ=2.000000D+00  E=-3.341442D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.227299   2 C  py               43     -0.215826  10 C  py        
+     3     -0.201770   1 C  px               47     -0.168430  10 C  py        
+    12      0.156579   2 C  px               17      0.156344   2 C  py        
+     4     -0.153887   1 C  py                7     -0.154592   1 C  px        
+    35      0.153638   7 H  s                37     -0.154362   8 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.414870D-01
+              MO Center=  5.9D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.330203   6 C  pz               29      0.304163   6 C  pz        
+    18      0.269415   2 C  pz               14      0.262574   2 C  pz        
+    32      0.179969   6 C  py               28      0.167183   6 C  py        
+    13      0.156078   2 C  py               17      0.153016   2 C  py        
+    39      0.128700   9 H  s                20      0.127974   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.525695D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.554524   6 C  pz               18      0.519876   2 C  pz        
+    14      0.319855   2 C  pz               17      0.312530   2 C  py        
+    32     -0.305903   6 C  py               29     -0.295662   6 C  pz        
+    39      0.292414   9 H  s                20      0.286789   3 H  s         
+    22     -0.237918   4 H  s                50     -0.225625  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.200756D-01
+              MO Center= -2.0D-01,  4.4D-02, -1.2D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.250788   1 C  s                45      1.228912  10 C  s         
+    52     -0.694514  12 H  s                24     -0.672463   5 H  s         
+    30      0.656540   6 C  s                22     -0.647709   4 H  s         
+    50     -0.634837  11 H  s                20     -0.627459   3 H  s         
+    39     -0.613293   9 H  s                37     -0.544396   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.583505D-01
+              MO Center= -1.2D-01,  2.3D-01, -1.7D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.848652  12 H  s                46      0.814399  10 C  px        
+    24     -0.725880   5 H  s                50      0.703383  11 H  s         
+    22      0.657081   4 H  s                39      0.656733   9 H  s         
+    37     -0.581191   8 H  s                20      0.566304   3 H  s         
+     8     -0.489571   1 C  py               31      0.449716   6 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.664810D-01
+              MO Center=  4.7D-01, -5.7D-01,  4.0D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.045255   7 H  s                37     -0.854867   8 H  s         
+    32      0.672126   6 C  py               24      0.597003   5 H  s         
+     6      0.567398   1 C  s                45     -0.568425  10 C  s         
+     8      0.540574   1 C  py               22     -0.448458   4 H  s         
+    20     -0.434458   3 H  s                50      0.380399  11 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.836366D-01
+              MO Center= -6.0D-01,  5.7D-02, -2.8D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.684601   1 C  s                45     -1.567167  10 C  s         
+    24     -0.902753   5 H  s                20     -0.788261   3 H  s         
+    39      0.782392   9 H  s                52      0.752806  12 H  s         
+    22     -0.703124   4 H  s                50      0.704887  11 H  s         
+    37      0.303901   8 H  s                 7     -0.296835   1 C  px        
+
+ Vector   22  Occ=0.000000D+00  E= 1.916195D-01
+              MO Center=  6.3D-01, -3.7D-01,  9.7D-02, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.516062   6 C  s                35     -0.919523   7 H  s         
+    37     -0.907746   8 H  s                45     -0.828035  10 C  s         
+    39      0.701205   9 H  s                52      0.622263  12 H  s         
+    24      0.578234   5 H  s                 6     -0.544710   1 C  s         
+    20      0.490771   3 H  s                22     -0.468090   4 H  s         
+
+ Vector   23  Occ=0.000000D+00  E= 1.994421D-01
+              MO Center= -4.5D-01, -1.3D-01,  3.4D-02, r^2= 5.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.020271   6 C  s                20     -0.915714   3 H  s         
+    22      0.887859   4 H  s                 9     -0.870909   1 C  pz        
+    50      0.742898  11 H  s                35     -0.648032   7 H  s         
+    48     -0.605895  10 C  pz               39     -0.577717   9 H  s         
+    37     -0.511517   8 H  s                45     -0.476549  10 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.043825D-01
+              MO Center= -7.8D-01,  5.1D-01, -5.4D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50     -1.084269  11 H  s                39      1.050385   9 H  s         
+    20     -0.913230   3 H  s                22      0.881660   4 H  s         
+    48      0.830363  10 C  pz                9     -0.717127   1 C  pz        
+    47      0.569542  10 C  py                8     -0.416755   1 C  py        
+    44      0.213419  10 C  pz               46     -0.201593  10 C  px        
+
+ Vector   25  Occ=0.000000D+00  E= 2.352212D-01
+              MO Center=  2.7D-01, -6.2D-02,  1.0D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.092055  12 H  s                24      1.009358   5 H  s         
+    46      0.878225  10 C  px               37      0.772092   8 H  s         
+    35     -0.694721   7 H  s                 8      0.625408   1 C  py        
+    22     -0.579558   4 H  s                50      0.524700  11 H  s         
+     7     -0.483463   1 C  px               32     -0.473746   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.497110D-01
+              MO Center= -2.5D-01, -5.1D-03, -1.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.852253   2 C  s                 6     -1.148675   1 C  s         
+    45     -1.037534  10 C  s                 7     -0.945892   1 C  px        
+    47      0.914653  10 C  py               30     -0.686912   6 C  s         
+    16     -0.606488   2 C  px                8     -0.572502   1 C  py        
+    48     -0.511126  10 C  pz               18     -0.330852   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.452172D-01
+              MO Center=  2.6D-01, -1.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.802417   2 C  py                7      1.303231   1 C  px        
+    16      1.268314   2 C  px               32     -1.147727   6 C  py        
+     6      1.124402   1 C  s                37      1.119590   8 H  s         
+    47      1.115435  10 C  py               45     -1.108739  10 C  s         
+    35     -1.082052   7 H  s                18     -0.800060   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.353435D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.864076   6 C  s                16     -2.585395   2 C  px        
+    31     -2.394851   6 C  px               15     -2.321231   2 C  s         
+    18     -1.209434   2 C  pz               17      1.198112   2 C  py        
+    32      1.180422   6 C  py               33     -1.096916   6 C  pz        
+     8     -0.854637   1 C  py               46      0.813559  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.491835D-01
+              MO Center= -3.7D-01,  8.0D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.612149  10 C  px                8      0.565186   1 C  py        
+    42      0.465303  10 C  px                4     -0.443075   1 C  py        
+     9     -0.373053   1 C  pz               23      0.369760   5 H  s         
+    51      0.355876  12 H  s                27     -0.310551   6 C  px        
+     5      0.272107   1 C  pz               47     -0.270800  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.912888D-01
+              MO Center= -1.6D-01, -3.2D-01,  8.9D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.977176   1 C  px                3     -0.632071   1 C  px        
+    32     -0.610131   6 C  py               47      0.523857  10 C  py        
+    46     -0.437849  10 C  px               16      0.430801   2 C  px        
+    31     -0.407475   6 C  px               48     -0.383284  10 C  pz        
+    43     -0.347549  10 C  py               34     -0.313732   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.009868D-01
+              MO Center=  3.1D-01, -2.0D-01,  9.8D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.605332  10 C  py               29     -0.577808   6 C  pz        
+     9      0.552893   1 C  pz               33      0.483717   6 C  pz        
+    14     -0.425762   2 C  pz               16     -0.350919   2 C  px        
+    43     -0.344388  10 C  py                7     -0.310383   1 C  px        
+    48      0.299631  10 C  pz               13     -0.283712   2 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.112493D-01
+              MO Center=  7.8D-02,  2.0D-01, -7.3D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.792986  10 C  py               16      0.769842   2 C  px        
+    15     -0.695427   2 C  s                48      0.658777  10 C  pz        
+     8      0.605083   1 C  py                7      0.582942   1 C  px        
+    43      0.525553  10 C  py               18      0.463672   2 C  pz        
+    30     -0.465335   6 C  s                 3     -0.446082   1 C  px        
+
+ Vector   33  Occ=0.000000D+00  E= 7.676608D-01
+              MO Center= -3.8D-01,  8.9D-02, -1.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.877367   1 C  pz               48     -0.876922  10 C  pz        
+     8      0.546238   1 C  py               44      0.525881  10 C  pz        
+     5     -0.512372   1 C  pz               47     -0.499431  10 C  py        
+    19      0.337631   3 H  s                38     -0.337810   9 H  s         
+     4     -0.330231   1 C  py               21     -0.309512   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.119802D-01
+              MO Center=  7.1D-01, -3.9D-01,  3.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.822971   6 C  pz               29     -0.720717   6 C  pz        
+    32      0.493684   6 C  py               28     -0.435618   6 C  py        
+    18     -0.390366   2 C  pz               14      0.378113   2 C  pz        
+    17     -0.352810   2 C  py               16      0.270459   2 C  px        
+    48     -0.259031  10 C  pz               13      0.257271   2 C  py        
+
+ Vector   35  Occ=0.000000D+00  E= 8.409668D-01
+              MO Center=  1.1D-01, -2.0D-01,  1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.036576   2 C  py               47      0.792902  10 C  py        
+    13     -0.644365   2 C  py                7      0.636017   1 C  px        
+    16      0.576596   2 C  px               48     -0.491585  10 C  pz        
+     8      0.466298   1 C  py               18     -0.447822   2 C  pz        
+    34      0.440121   7 H  s                23      0.380840   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.504497D-01
+              MO Center=  1.1D+00, -6.2D-01,  5.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.670148   8 H  s                31      0.651856   6 C  px        
+     7      0.568371   1 C  px               34     -0.537346   7 H  s         
+    12     -0.514873   2 C  px               30      0.488668   6 C  s         
+    27     -0.463745   6 C  px               46      0.347603  10 C  px        
+    16      0.331317   2 C  px               33      0.298791   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.985709D-01
+              MO Center= -8.2D-02,  1.0D-02,  1.1D-03, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.580968   2 C  px               18      1.333259   2 C  pz        
+    30     -1.328462   6 C  s                 9     -0.974536   1 C  pz        
+    46     -0.958699  10 C  px                6      0.770459   1 C  s         
+    45      0.740400  10 C  s                48     -0.634568  10 C  pz        
+     8      0.582980   1 C  py               24      0.560023   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.328307D-01
+              MO Center= -1.4D-01, -1.2D-02, -1.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.050605  10 C  pz                8      1.040781   1 C  py        
+    16      0.960588   2 C  px               17     -0.955233   2 C  py        
+     9      0.909797   1 C  pz               18     -0.823880   2 C  pz        
+    46     -0.750558  10 C  px               47      0.728267  10 C  py        
+    50     -0.674997  11 H  s                22     -0.664916   4 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.731697D-01
+              MO Center= -5.6D-01,  1.7D-01, -3.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.954914   2 C  px               30     -0.772975   6 C  s         
+    18      0.534453   2 C  pz               38      0.501386   9 H  s         
+    19      0.493475   3 H  s                21      0.484493   4 H  s         
+    49      0.483582  11 H  s                46     -0.479716  10 C  px        
+     8      0.471737   1 C  py               17     -0.469824   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.940563D-01
+              MO Center=  1.3D-01, -1.2D-01,  2.2D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.316470  10 C  px               17     -1.047642   2 C  py        
+     8      0.907430   1 C  py               16     -0.782760   2 C  px        
+    52     -0.782368  12 H  s                24      0.770116   5 H  s         
+     9     -0.740875   1 C  pz                6     -0.717255   1 C  s         
+    35      0.712842   7 H  s                37     -0.705964   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042715D+00
+              MO Center= -6.7D-01,  2.1D-01, -4.0D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.719800   3 H  s                18      0.692369   2 C  pz        
+    39      0.649913   9 H  s                50     -0.626352  11 H  s         
+    19     -0.583849   3 H  s                38     -0.574587   9 H  s         
+    22     -0.544530   4 H  s                49      0.536106  11 H  s         
+    21      0.528137   4 H  s                14     -0.385473   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.052794D+00
+              MO Center=  8.4D-01, -5.2D-01,  4.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.444926   6 C  py               35      1.299539   7 H  s         
+    37     -1.253070   8 H  s                31      0.888250   6 C  px        
+    46     -0.771570  10 C  px               28     -0.720814   6 C  py        
+    33     -0.596955   6 C  pz               22      0.592848   4 H  s         
+     8     -0.580174   1 C  py               24     -0.515692   5 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077686D+00
+              MO Center= -9.3D-01,  3.1D-01, -6.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.018156   3 H  s                39     -1.018312   9 H  s         
+    50      0.894420  11 H  s                22     -0.878718   4 H  s         
+    38      0.636163   9 H  s                19     -0.620949   3 H  s         
+     9      0.585765   1 C  pz               48     -0.549909  10 C  pz        
+    49     -0.528521  11 H  s                21      0.519460   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.087766D+00
+              MO Center= -1.6D-01, -2.0D-01,  1.2D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.823042   5 H  s                51     -0.708459  12 H  s         
+    24     -0.641585   5 H  s                32     -0.606525   6 C  py        
+    52      0.502282  12 H  s                17     -0.483873   2 C  py        
+    31     -0.473170   6 C  px               46      0.453812  10 C  px        
+    16     -0.416240   2 C  px                7     -0.412641   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.111000D+00
+              MO Center=  3.9D-01, -1.1D-01,  1.2D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.939928  12 H  s                24      0.916908   5 H  s         
+    51     -0.799302  12 H  s                23     -0.703991   5 H  s         
+    31      0.688152   6 C  px               37     -0.669008   8 H  s         
+    35     -0.605535   7 H  s                27     -0.420574   6 C  px        
+    30      0.385484   6 C  s                 6     -0.371510   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.147133D+00
+              MO Center= -6.6D-01,  3.4D-01, -3.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.867639  12 H  s                 8      0.798542   1 C  py        
+    47      0.787174  10 C  py               24      0.747157   5 H  s         
+    46      0.635883  10 C  px               45      0.588531  10 C  s         
+     6     -0.540875   1 C  s                50     -0.516201  11 H  s         
+    21     -0.502974   4 H  s                49      0.500207  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167775D+00
+              MO Center=  2.1D-01, -1.9D-01,  1.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.741846   2 C  px               30     -1.661575   6 C  s         
+    31      1.386435   6 C  px               17     -1.356380   2 C  py        
+    18      1.308637   2 C  pz               15      0.714204   2 C  s         
+    35     -0.710929   7 H  s                37     -0.710014   8 H  s         
+     6      0.693889   1 C  s                45      0.692330  10 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.424079D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.293250   6 C  s                26     -1.248973   6 C  s         
+    11     -0.930780   2 C  s                15      0.905603   2 C  s         
+    16     -0.811562   2 C  px               37     -0.617402   8 H  s         
+    35     -0.593875   7 H  s                41     -0.544302  10 C  s         
+     2     -0.539967   1 C  s                45      0.530311  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.510198D+00
+              MO Center=  6.3D-01, -4.2D-01,  3.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.085999   2 C  py               32     -2.212103   6 C  py        
+    16      2.196773   2 C  px               45     -1.443039  10 C  s         
+    31     -1.399407   6 C  px                6      1.337113   1 C  s         
+    18     -1.340988   2 C  pz               33      0.987294   6 C  pz        
+     7      0.857774   1 C  px               35     -0.771296   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742357D+00
+              MO Center=  4.6D-01, -2.6D-01,  1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.720404   6 C  s                 6     -1.975472   1 C  s         
+    45     -1.847541  10 C  s                15     -1.782656   2 C  s         
+    16     -1.751520   2 C  px               26     -1.308914   6 C  s         
+    41      0.964844  10 C  s                 2      0.925023   1 C  s         
+    31     -0.895170   6 C  px               11      0.714334   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.911000D+00
+              MO Center=  4.7D-02, -7.2D-02,  2.3D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.940762   2 C  s                45     -2.760430  10 C  s         
+     6     -2.606977   1 C  s                30     -2.181873   6 C  s         
+    11     -1.625530   2 C  s                41      0.978112  10 C  s         
+     2      0.927345   1 C  s                 7     -0.598861   1 C  px        
+    31      0.565843   6 C  px               52      0.499483  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.035000D+00
+              MO Center= -5.4D-01,  1.4D-01, -2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.116613   1 C  s                45     -3.958793  10 C  s         
+    17      2.185445   2 C  py               16      1.612053   2 C  px        
+     2     -1.518739   1 C  s                41      1.466212  10 C  s         
+    18     -0.949879   2 C  pz               32     -0.866396   6 C  py        
+     7      0.760619   1 C  px               47      0.702609  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16096849 y =  -0.23542569 z =   0.09197439
+
+ moments of inertia (a.u.)
+ ------------------
+         215.022872406586         -22.189474232345         -23.456780806839
+         -22.189474232345         251.295554443778          78.661240372354
+         -23.456780806839          78.661240372354         341.582794773041
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.157653     -2.082170     -2.082170      4.006688
+     1   0 1 0      0.059555      3.528178      3.528178     -6.996801
+     1   0 0 1     -0.114864     -1.151404     -1.151404      2.187944
+
+     2   2 0 0    -19.094674    -71.143005    -71.143005    123.191335
+     2   1 1 0      0.255210     -6.828724     -6.828724     13.912658
+     2   1 0 1      0.154848     -7.107418     -7.107418     14.369685
+     2   0 2 0    -19.371309    -60.873998    -60.873998    102.376688
+     2   0 1 1     -0.795058     24.675941     24.675941    -50.146940
+     2   0 0 2    -20.435164    -31.894746    -31.894746     43.354329
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.252379  -1.556520   0.365436    0.000403   0.000603   0.000285
+   2 C       0.314646  -0.303553   0.218534   -0.000963  -0.000004   0.000832
+   3 H      -2.897887  -2.018643  -1.551074    0.001208   0.000935   0.000387
+   4 H      -3.660945  -0.273252   1.186852   -0.000658   0.000036  -0.000743
+   5 H      -2.197817  -3.295139   1.480247   -0.000118   0.000170  -0.000334
+   6 C       2.412633  -1.314831   1.187029   -0.000781   0.000244   0.000887
+   7 H       2.431546  -3.117251   2.171101    0.001844  -0.001243  -0.000387
+   8 H       4.226605  -0.382640   0.961475   -0.000472   0.000045  -0.001102
+   9 H      -0.130164   1.760572  -3.255659    0.000254  -0.000488   0.000322
+  10 C       0.362700   2.142320  -1.275243   -0.000106  -0.000530   0.000947
+  11 H      -1.021164   3.505866  -0.551796    0.000514   0.000530  -0.001167
+  12 H       2.230917   3.019190  -1.227736   -0.001125  -0.000299   0.000073
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   6 energy=       -156.372839
+ string: running bead                     7
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:    102.6
+   Time prior to 1st pass:    102.6
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3729934589 -2.76D+02  1.47D-04  6.07D-05   102.7
+ d= 0,ls=0.0,diis     2   -156.3730024131 -8.95D-06  6.94D-05  6.23D-06   102.7
+ d= 0,ls=0.0,diis     3   -156.3730027081 -2.95D-07  3.71D-05  3.93D-06   102.8
+ d= 0,ls=0.0,diis     4   -156.3730032028 -4.95D-07  7.16D-06  2.13D-07   102.8
+
+
+         Total DFT energy =     -156.373003202756
+      One electron energy =     -444.670101480903
+           Coulomb energy =      193.600908425767
+    Exchange-Corr. energy =      -24.590569799615
+ Nuclear repulsion energy =      119.286759651994
+
+ Numeric. integr. density =       31.999994281941
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.013001D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.1D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985521   2 C  s                11      0.109956   2 C  s         
+    15     -0.094876   2 C  s                30      0.032962   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011289D+01
+              MO Center= -8.8D-01, -3.9D-01, -1.0D-03, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.870284   1 C  s                40     -0.464596  10 C  s         
+     2      0.100407   1 C  s                 6     -0.087294   1 C  s         
+    41     -0.055011  10 C  s                45      0.051452  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011227D+01
+              MO Center= -1.1D-01,  7.0D-01, -4.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.869701  10 C  s                 1      0.463535   1 C  s         
+    41      0.098143  10 C  s                45     -0.079239  10 C  s         
+     2      0.050907   1 C  s                 6     -0.037662   1 C  s         
+    10      0.026540   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010182D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985074   6 C  s                26      0.106417   6 C  s         
+    30     -0.080860   6 C  s                15      0.025106   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.031443D-01
+              MO Center=  1.1D-01, -1.4D-01,  5.7D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.333232   2 C  s                 6      0.240800   1 C  s         
+    45      0.238866  10 C  s                30      0.198064   6 C  s         
+    11      0.171712   2 C  s                10     -0.162047   2 C  s         
+    26      0.113055   6 C  s                25     -0.102399   6 C  s         
+     1     -0.099866   1 C  s                40     -0.099996  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.902592D-01
+              MO Center= -4.9D-01,  5.5D-02, -1.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.480008   1 C  s                45     -0.442425  10 C  s         
+     1     -0.157324   1 C  s                 2      0.148782   1 C  s         
+    40      0.144899  10 C  s                41     -0.136746  10 C  s         
+    13     -0.104470   2 C  py               23      0.095832   5 H  s         
+    51     -0.090701  12 H  s                19      0.088892   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.787254D-01
+              MO Center=  4.4D-01, -1.9D-01,  1.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.416433   6 C  s                45     -0.321661  10 C  s         
+     6     -0.259252   1 C  s                26      0.172841   6 C  s         
+    25     -0.163901   6 C  s                12      0.157422   2 C  px        
+    40      0.105034  10 C  s                41     -0.100830  10 C  s         
+    34      0.095252   7 H  s                36      0.094214   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.209043D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.463506   2 C  s                30     -0.282738   6 C  s         
+     6     -0.188540   1 C  s                45     -0.184474  10 C  s         
+    27     -0.177832   6 C  px                3      0.140503   1 C  px        
+    43     -0.140162  10 C  py               11      0.138741   2 C  s         
+    10     -0.134424   2 C  s                34     -0.127602   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.514630D-01
+              MO Center=  4.4D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.218510   6 C  py                3     -0.175148   1 C  px        
+    13      0.157876   2 C  py               34     -0.148093   7 H  s         
+    32      0.141096   6 C  py               36      0.138246   8 H  s         
+    27      0.133678   6 C  px               12      0.124328   2 C  px        
+    42      0.124178  10 C  px               35     -0.119331   7 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.439890D-01
+              MO Center=  1.5D-01, -2.0D-01,  1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.197690   1 C  py               27      0.189799   6 C  px        
+    12     -0.185602   2 C  px               42     -0.183546  10 C  px        
+    23     -0.154536   5 H  s                51     -0.146230  12 H  s         
+     8      0.141552   1 C  py               46     -0.134885  10 C  px        
+    30      0.124757   6 C  s                16     -0.122468   2 C  px        
+
+ Vector   11  Occ=2.000000D+00  E=-4.299621D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.0D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.210923   1 C  pz               44      0.210228  10 C  pz        
+     9      0.155050   1 C  pz               48      0.155380  10 C  pz        
+    38     -0.140772   9 H  s                19     -0.139813   3 H  s         
+    14      0.134418   2 C  pz               21      0.134693   4 H  s         
+    49      0.132596  11 H  s                 4      0.130071   1 C  py        
+
+ Vector   12  Occ=2.000000D+00  E=-3.839761D-01
+              MO Center= -7.3D-01,  2.5D-01, -4.0D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.240043   1 C  pz               44     -0.233957  10 C  pz        
+     9      0.192098   1 C  pz               48     -0.186795  10 C  pz        
+    38      0.169173   9 H  s                19     -0.165423   3 H  s         
+    21      0.156785   4 H  s                39      0.154093   9 H  s         
+    49     -0.153402  11 H  s                20     -0.150136   3 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.691727D-01
+              MO Center=  5.7D-02, -7.5D-02,  4.0D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.247208  10 C  px                4      0.195808   1 C  py        
+    46      0.194593  10 C  px               51      0.175398  12 H  s         
+    23     -0.172009   5 H  s                52      0.165340  12 H  s         
+    24     -0.162774   5 H  s                 8      0.154286   1 C  py        
+    28     -0.154465   6 C  py                5     -0.127215   1 C  pz        
+
+ Vector   14  Occ=2.000000D+00  E=-3.652398D-01
+              MO Center= -8.8D-02, -2.6D-02, -2.9D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.229465   2 C  px               27     -0.207552   6 C  px        
+     3     -0.204045   1 C  px               42     -0.179241  10 C  px        
+     7     -0.157306   1 C  px               46     -0.153603  10 C  px        
+    16      0.144317   2 C  px               50      0.117155  11 H  s         
+    31     -0.114236   6 C  px               22      0.112944   4 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.342687D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.227445   2 C  py               43     -0.217576  10 C  py        
+     3     -0.202572   1 C  px               47     -0.169847  10 C  py        
+    12      0.156745   2 C  px               17      0.156525   2 C  py        
+     7     -0.155154   1 C  px               35      0.153706   7 H  s         
+    37     -0.154182   8 H  s                 4     -0.152649   1 C  py        
+
+ Vector   16  Occ=2.000000D+00  E=-2.415576D-01
+              MO Center=  5.9D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.328120   6 C  pz               29      0.302416   6 C  pz        
+    18      0.268228   2 C  pz               14      0.262681   2 C  pz        
+    32      0.182420   6 C  py               28      0.169162   6 C  py        
+    13      0.155830   2 C  py               17      0.153798   2 C  py        
+    20      0.127356   3 H  s                39      0.127926   9 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.540928D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.552122   6 C  pz               18      0.521245   2 C  pz        
+    14      0.319579   2 C  pz               17      0.311820   2 C  py        
+    32     -0.309794   6 C  py               29     -0.294908   6 C  pz        
+    39      0.284605   9 H  s                20      0.280440   3 H  s         
+    22     -0.244253   4 H  s                50     -0.234707  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.200485D-01
+              MO Center= -2.0D-01,  3.6D-02, -1.1D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.247770   1 C  s                45      1.230367  10 C  s         
+    52     -0.694712  12 H  s                24     -0.676343   5 H  s         
+    30      0.658898   6 C  s                22     -0.642063   4 H  s         
+    50     -0.631390  11 H  s                20     -0.627212   3 H  s         
+    39     -0.615791   9 H  s                37     -0.541335   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.581732D-01
+              MO Center= -1.4D-01,  2.0D-01, -1.7D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.837800  12 H  s                46      0.811963  10 C  px        
+    24     -0.735768   5 H  s                50      0.694320  11 H  s         
+    39      0.663627   9 H  s                22      0.652061   4 H  s         
+    20      0.585720   3 H  s                37     -0.561464   8 H  s         
+     8     -0.497748   1 C  py                7      0.445133   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.663944D-01
+              MO Center=  5.0D-01, -5.4D-01,  3.8D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.030420   7 H  s                37     -0.875374   8 H  s         
+    32      0.667967   6 C  py               24      0.587074   5 H  s         
+     6      0.561244   1 C  s                45     -0.562523  10 C  s         
+     8      0.536031   1 C  py               22     -0.435169   4 H  s         
+    20     -0.426524   3 H  s                52     -0.398743  12 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.835545D-01
+              MO Center= -5.9D-01,  8.5D-02, -2.8D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.678817   1 C  s                45     -1.582041  10 C  s         
+    24     -0.885004   5 H  s                20     -0.776755   3 H  s         
+    39      0.778407   9 H  s                52      0.765151  12 H  s         
+    22     -0.723001   4 H  s                50      0.714137  11 H  s         
+     7     -0.302701   1 C  px               47     -0.293303  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.926058D-01
+              MO Center=  7.2D-01, -4.3D-01,  1.8D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.587237   6 C  s                35     -0.960979   7 H  s         
+    37     -0.937386   8 H  s                45     -0.823170  10 C  s         
+    52      0.641771  12 H  s                39      0.634201   9 H  s         
+    24      0.608854   5 H  s                 6     -0.596968   1 C  s         
+    20      0.460488   3 H  s                22     -0.411340   4 H  s         
+
+ Vector   23  Occ=0.000000D+00  E= 1.987978D-01
+              MO Center= -4.9D-01, -8.7D-03, -3.9D-02, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30     -0.926331   6 C  s                20      0.896236   3 H  s         
+    22     -0.889896   4 H  s                 9      0.855747   1 C  pz        
+    50     -0.806600  11 H  s                48      0.668343  10 C  pz        
+    39      0.661653   9 H  s                35      0.583880   7 H  s         
+    37      0.474499   8 H  s                45      0.435193  10 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.042569D-01
+              MO Center= -8.3D-01,  4.6D-01, -5.2D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.056541  11 H  s                39     -1.033925   9 H  s         
+    20      0.944717   3 H  s                22     -0.917757   4 H  s         
+    48     -0.819896  10 C  pz                9      0.747679   1 C  pz        
+    47     -0.542822  10 C  py                8      0.434780   1 C  py        
+    44     -0.211043  10 C  pz                5      0.195511   1 C  pz        
+
+ Vector   25  Occ=0.000000D+00  E= 2.353447D-01
+              MO Center=  2.6D-01, -9.1D-02,  1.0D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.086301  12 H  s                24      1.019004   5 H  s         
+    46      0.880030  10 C  px               37      0.769505   8 H  s         
+    35     -0.704559   7 H  s                 8      0.613887   1 C  py        
+    22     -0.557046   4 H  s                50      0.516205  11 H  s         
+     7     -0.498518   1 C  px               32     -0.478305   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.496401D-01
+              MO Center= -2.5D-01,  2.6D-05, -1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.853126   2 C  s                 6     -1.139590   1 C  s         
+    45     -1.048114  10 C  s                 7     -0.935317   1 C  px        
+    47      0.922176  10 C  py               30     -0.685752   6 C  s         
+    16     -0.605664   2 C  px                8     -0.582790   1 C  py        
+    48     -0.512130  10 C  pz               18     -0.320919   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.451978D-01
+              MO Center=  2.6D-01, -1.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.806530   2 C  py                7      1.304782   1 C  px        
+    16      1.269166   2 C  px               32     -1.147438   6 C  py        
+     6      1.126672   1 C  s                37      1.116467   8 H  s         
+    45     -1.113517  10 C  s                47      1.115936  10 C  py        
+    35     -1.086231   7 H  s                18     -0.800041   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.358480D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.861735   6 C  s                16     -2.575721   2 C  px        
+    31     -2.392336   6 C  px               15     -2.323679   2 C  s         
+    18     -1.221168   2 C  pz               17      1.199650   2 C  py        
+    32      1.168132   6 C  py               33     -1.117694   6 C  pz        
+     8     -0.851469   1 C  py               46      0.814134  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.490578D-01
+              MO Center= -3.7D-01,  8.3D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.617716  10 C  px                8      0.570074   1 C  py        
+    42      0.467920  10 C  px                4     -0.446357   1 C  py        
+     9     -0.369025   1 C  pz               23      0.368168   5 H  s         
+    51      0.357356  12 H  s                27     -0.305087   6 C  px        
+     5      0.271074   1 C  pz               47     -0.267811  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.916042D-01
+              MO Center= -1.3D-01, -2.8D-01,  7.4D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.958559   1 C  px                3     -0.617812   1 C  px        
+    32     -0.607789   6 C  py               47      0.552692  10 C  py        
+    46     -0.426872  10 C  px               31     -0.411254   6 C  px        
+    16      0.400393   2 C  px               48     -0.395852  10 C  pz        
+    43     -0.366474  10 C  py               17      0.314230   2 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.014466D-01
+              MO Center=  3.2D-01, -2.4D-01,  1.2D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.574698   6 C  pz                9      0.545107   1 C  pz        
+    47      0.533199  10 C  py               33      0.485726   6 C  pz        
+    14     -0.441583   2 C  pz               48      0.352696  10 C  pz        
+    43     -0.300382  10 C  py               13     -0.287690   2 C  py        
+    16     -0.286502   2 C  px                7     -0.284999   1 C  px        
+
+ Vector   32  Occ=0.000000D+00  E= 7.108781D-01
+              MO Center=  3.9D-02,  1.8D-01, -8.5D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.820953  10 C  py               16      0.807531   2 C  px        
+    15     -0.706765   2 C  s                 7      0.628101   1 C  px        
+    48      0.627016  10 C  pz                8      0.602302   1 C  py        
+    43      0.540184  10 C  py               30     -0.484363   6 C  s         
+     3     -0.476142   1 C  px               18      0.467553   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.678110D-01
+              MO Center= -3.8D-01,  8.4D-02, -1.3D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.881198   1 C  pz               48     -0.878365  10 C  pz        
+     8      0.540680   1 C  py               44      0.523132  10 C  pz        
+     5     -0.514215   1 C  pz               47     -0.505870  10 C  py        
+    19      0.334094   3 H  s                38     -0.333099   9 H  s         
+     4     -0.323850   1 C  py               21     -0.313570   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.124721D-01
+              MO Center=  7.1D-01, -4.0D-01,  3.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.827577   6 C  pz               29     -0.722029   6 C  pz        
+    32      0.494467   6 C  py               28     -0.434064   6 C  py        
+    18     -0.422215   2 C  pz               14      0.392097   2 C  pz        
+    17     -0.340963   2 C  py               13      0.256373   2 C  py        
+    38     -0.251663   9 H  s                19     -0.244724   3 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.415746D-01
+              MO Center=  8.3D-02, -1.7D-01,  8.2D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.036443   2 C  py               47      0.799775  10 C  py        
+     7      0.646935   1 C  px               13     -0.642104   2 C  py        
+    16      0.600884   2 C  px               48     -0.484962  10 C  pz        
+     8      0.478099   1 C  py               18     -0.451902   2 C  pz        
+    34      0.418839   7 H  s                23      0.384083   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.500400D-01
+              MO Center=  1.2D+00, -6.4D-01,  5.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.673620   8 H  s                31      0.655927   6 C  px        
+     7      0.549368   1 C  px               34     -0.551800   7 H  s         
+    12     -0.503762   2 C  px               30      0.496093   6 C  s         
+    27     -0.466841   6 C  px               46      0.344028  10 C  px        
+    16      0.308275   2 C  px               33      0.301797   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.994744D-01
+              MO Center= -9.2D-02,  6.8D-03, -1.6D-02, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.666714   2 C  px               30     -1.390888   6 C  s         
+    18      1.248017   2 C  pz               46     -1.028597  10 C  px        
+     9     -0.909494   1 C  pz                6      0.791315   1 C  s         
+    45      0.761851  10 C  s                 8      0.656527   1 C  py        
+    24      0.579009   5 H  s                52      0.568185  12 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.315649D-01
+              MO Center= -1.3D-01, -1.8D-02, -9.4D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.111073  10 C  pz                9      0.998287   1 C  pz        
+     8      0.977689   1 C  py               18     -0.937705   2 C  pz        
+    17     -0.919322   2 C  py               16      0.810975   2 C  px        
+    47      0.738330  10 C  py               46     -0.647267  10 C  px        
+    50     -0.649076  11 H  s                22     -0.639821   4 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.729938D-01
+              MO Center= -5.6D-01,  1.8D-01, -3.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.954572   2 C  px               30     -0.769989   6 C  s         
+    18      0.520335   2 C  pz               38      0.500283   9 H  s         
+    19      0.492863   3 H  s                21      0.485994   4 H  s         
+    46     -0.484639  10 C  px               49      0.485947  11 H  s         
+     8      0.468112   1 C  py               17     -0.469936   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.939096D-01
+              MO Center=  1.3D-01, -1.2D-01,  2.8D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.320002  10 C  px               17     -1.049513   2 C  py        
+     8      0.916753   1 C  py               52     -0.779117  12 H  s         
+    16     -0.773480   2 C  px               24      0.770318   5 H  s         
+     9     -0.729732   1 C  pz                6     -0.715109   1 C  s         
+    35      0.709598   7 H  s                37     -0.704741   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043146D+00
+              MO Center= -7.0D-01,  2.2D-01, -4.0D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.709955   3 H  s                18      0.689235   2 C  pz        
+    39      0.645518   9 H  s                50     -0.629691  11 H  s         
+    19     -0.583996   3 H  s                22     -0.577644   4 H  s         
+    38     -0.571335   9 H  s                21      0.541754   4 H  s         
+    49      0.543079  11 H  s                14     -0.385667   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.052826D+00
+              MO Center=  8.8D-01, -5.3D-01,  4.9D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.452508   6 C  py               35      1.307505   7 H  s         
+    37     -1.272473   8 H  s                31      0.917928   6 C  px        
+    46     -0.769267  10 C  px               28     -0.723860   6 C  py        
+    33     -0.610429   6 C  pz                8     -0.573634   1 C  py        
+    22      0.546237   4 H  s                24     -0.515793   5 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077593D+00
+              MO Center= -9.5D-01,  3.4D-01, -6.2D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.005952   3 H  s                39     -1.008807   9 H  s         
+    50      0.913305  11 H  s                22     -0.898760   4 H  s         
+    38      0.627358   9 H  s                19     -0.612611   3 H  s         
+     9      0.588910   1 C  pz               48     -0.561297  10 C  pz        
+    49     -0.545067  11 H  s                21      0.534899   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.087197D+00
+              MO Center= -1.4D-01, -1.6D-01,  8.3D-02, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.809597   5 H  s                51     -0.727452  12 H  s         
+    24     -0.626861   5 H  s                32     -0.594254   6 C  py        
+    52      0.526079  12 H  s                17     -0.492988   2 C  py        
+    31     -0.453586   6 C  px               46      0.449211  10 C  px        
+    16     -0.411581   2 C  px                7     -0.400908   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110702D+00
+              MO Center=  3.6D-01, -1.5D-01,  1.3D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.939670  12 H  s                24      0.929241   5 H  s         
+    51     -0.789489  12 H  s                23     -0.723229   5 H  s         
+    31      0.681414   6 C  px               37     -0.660503   8 H  s         
+    35     -0.603995   7 H  s                27     -0.418112   6 C  px        
+    30      0.386922   6 C  s                 6     -0.358402   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.146413D+00
+              MO Center= -6.6D-01,  3.3D-01, -3.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.863330  12 H  s                 8      0.799312   1 C  py        
+    47      0.774058  10 C  py               24      0.759161   5 H  s         
+    46      0.639067  10 C  px               45      0.580354  10 C  s         
+     6     -0.544414   1 C  s                50     -0.502244  11 H  s         
+    21     -0.497042   4 H  s                49      0.495759  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167561D+00
+              MO Center=  2.3D-01, -2.0D-01,  1.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.742116   2 C  px               30     -1.659402   6 C  s         
+    31      1.391023   6 C  px               17     -1.347391   2 C  py        
+    18      1.323065   2 C  pz               35     -0.718312   7 H  s         
+    15      0.713440   2 C  s                37     -0.716827   8 H  s         
+    45      0.692233  10 C  s                 6      0.688157   1 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.423752D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.291182   6 C  s                26     -1.248392   6 C  s         
+    11     -0.931095   2 C  s                15      0.906348   2 C  s         
+    16     -0.806824   2 C  px               37     -0.615330   8 H  s         
+    35     -0.596235   7 H  s                41     -0.543856  10 C  s         
+     2     -0.540644   1 C  s                45      0.526399  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.511785D+00
+              MO Center=  6.4D-01, -4.2D-01,  3.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.092663   2 C  py               32     -2.204564   6 C  py        
+    16      2.192503   2 C  px               45     -1.428975  10 C  s         
+    31     -1.420578   6 C  px                6      1.345038   1 C  s         
+    18     -1.348046   2 C  pz               33      0.983354   6 C  pz        
+     7      0.863095   1 C  px               35     -0.764570   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742244D+00
+              MO Center=  4.5D-01, -2.6D-01,  1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.726390   6 C  s                 6     -1.959072   1 C  s         
+    45     -1.856851  10 C  s                15     -1.788202   2 C  s         
+    16     -1.731008   2 C  px               26     -1.310858   6 C  s         
+    41      0.960187  10 C  s                 2      0.927005   1 C  s         
+    31     -0.909991   6 C  px               18     -0.726737   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.911577D+00
+              MO Center=  4.5D-02, -7.9D-02,  2.1D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.942004   2 C  s                45     -2.745969  10 C  s         
+     6     -2.625673   1 C  s                30     -2.181963   6 C  s         
+    11     -1.624278   2 C  s                41      0.973925  10 C  s         
+     2      0.935348   1 C  s                 7     -0.601848   1 C  px        
+    31      0.569606   6 C  px               52      0.501213  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.035335D+00
+              MO Center= -5.3D-01,  1.4D-01, -2.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.109415   1 C  s                45     -3.983945  10 C  s         
+    17      2.206003   2 C  py               16      1.611873   2 C  px        
+     2     -1.512658   1 C  s                41      1.471283  10 C  s         
+    18     -0.960435   2 C  pz               32     -0.870465   6 C  py        
+     7      0.761426   1 C  px               47      0.709429  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16243489 y =  -0.23754317 z =   0.08824127
+
+ moments of inertia (a.u.)
+ ------------------
+         215.436243847621         -22.373976605831         -23.649906078022
+         -22.373976605831         251.082431195553          78.760048640838
+         -23.649906078022          78.760048640838         341.438544721040
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.158927     -2.101450     -2.101450      4.043972
+     1   0 1 0      0.064118      3.558914      3.558914     -7.053709
+     1   0 0 1     -0.106070     -1.107602     -1.107602      2.109134
+
+     2   2 0 0    -19.101512    -71.025540    -71.025540    122.949568
+     2   1 1 0      0.268550     -6.881229     -6.881229     14.031007
+     2   1 0 1      0.169764     -7.165806     -7.165806     14.501375
+     2   0 2 0    -19.384303    -60.962060    -60.962060    102.539818
+     2   0 1 1     -0.797191     24.700958     24.700958    -50.199107
+     2   0 0 2    -20.416757    -31.948692    -31.948692     43.480627
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.247988  -1.562387   0.361745    0.000471   0.000546   0.000181
+   2 C       0.318568  -0.309073   0.203721   -0.000953   0.000021   0.000543
+   3 H      -2.920315  -2.008620  -1.549358    0.000944   0.000759   0.000360
+   4 H      -3.642975  -0.284421   1.214117   -0.000452   0.000044  -0.000613
+   5 H      -2.181761  -3.309763   1.462362   -0.000082   0.000174  -0.000303
+   6 C       2.412274  -1.314254   1.187375   -0.000695   0.000211   0.000627
+   7 H       2.418356  -3.108943   2.185094    0.001513  -0.001007  -0.000211
+   8 H       4.228186  -0.381844   0.978539   -0.000346   0.000062  -0.000836
+   9 H      -0.175017   1.783623  -3.251993    0.000261  -0.000406   0.000157
+  10 C       0.362242   2.142823  -1.278899   -0.000099  -0.000519   0.000849
+  11 H      -0.992808   3.512224  -0.511914    0.000478   0.000408  -0.000829
+  12 H       2.239723   3.001382  -1.261362   -0.001040  -0.000293   0.000075
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   7 energy=       -156.373003
+ string: running bead                     8
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:    103.1
+   Time prior to 1st pass:    103.1
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3731210961 -2.76D+02  1.30D-04  4.73D-05   103.1
+ d= 0,ls=0.0,diis     2   -156.3731290505 -7.95D-06  5.76D-05  4.05D-06   103.1
+ d= 0,ls=0.0,diis     3   -156.3731292331 -1.83D-07  3.09D-05  2.77D-06   103.2
+ d= 0,ls=0.0,diis     4   -156.3731295870 -3.54D-07  5.51D-06  1.02D-07   103.2
+
+
+         Total DFT energy =     -156.373129586979
+      One electron energy =     -444.654654928102
+           Coulomb energy =      193.593161301179
+    Exchange-Corr. energy =      -24.590389420768
+ Nuclear repulsion energy =      119.278753460711
+
+ Numeric. integr. density =       31.999994801764
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012998D+01
+              MO Center=  1.7D-01, -1.7D-01,  9.9D-02, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985517   2 C  s                11      0.109953   2 C  s         
+    15     -0.094884   2 C  s                30      0.033015   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011291D+01
+              MO Center= -7.9D-01, -2.7D-01, -5.9D-02, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.834072   1 C  s                40     -0.526923  10 C  s         
+     2      0.096399   1 C  s                 6     -0.084244   1 C  s         
+    41     -0.062028  10 C  s                45      0.057103  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011235D+01
+              MO Center= -2.0D-01,  5.7D-01, -4.3D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.833418  10 C  s                 1      0.525907   1 C  s         
+    41      0.093871  10 C  s                45     -0.075371  10 C  s         
+     2      0.058112   1 C  s                 6     -0.043881   1 C  s         
+    10      0.027295   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010177D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985078   6 C  s                26      0.106421   6 C  s         
+    30     -0.080887   6 C  s                15      0.025120   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.030972D-01
+              MO Center=  1.1D-01, -1.4D-01,  5.6D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.333174   2 C  s                 6      0.240415   1 C  s         
+    45      0.239024  10 C  s                30      0.198315   6 C  s         
+    11      0.171770   2 C  s                10     -0.162072   2 C  s         
+    26      0.113235   6 C  s                25     -0.102564   6 C  s         
+     1     -0.099799   1 C  s                40     -0.099893  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.902742D-01
+              MO Center= -4.8D-01,  7.5D-02, -2.0D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.475246   1 C  s                45     -0.447947  10 C  s         
+     1     -0.155762   1 C  s                 2      0.147288   1 C  s         
+    40      0.146740  10 C  s                41     -0.138549  10 C  s         
+    13     -0.106194   2 C  py               23      0.095173   5 H  s         
+    51     -0.091471  12 H  s                19      0.087747   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.786639D-01
+              MO Center=  4.3D-01, -2.1D-01,  1.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.416706   6 C  s                45     -0.313702  10 C  s         
+     6     -0.268443   1 C  s                26      0.172927   6 C  s         
+    25     -0.163989   6 C  s                12      0.158637   2 C  px        
+    40      0.102483  10 C  s                41     -0.098446  10 C  s         
+    34      0.095236   7 H  s                36      0.094472   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.208741D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.463578   2 C  s                30     -0.282748   6 C  s         
+     6     -0.187922   1 C  s                45     -0.184990  10 C  s         
+    27     -0.177334   6 C  px                3      0.140213   1 C  px        
+    43     -0.140377  10 C  py               11      0.138784   2 C  s         
+    10     -0.134452   2 C  s                34     -0.127245   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.515658D-01
+              MO Center=  4.4D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.216606   6 C  py                3     -0.174750   1 C  px        
+    13      0.159315   2 C  py               34     -0.146772   7 H  s         
+    32      0.139885   6 C  py               36      0.139895   8 H  s         
+    27      0.137968   6 C  px               12      0.121054   2 C  px        
+    42      0.121109  10 C  px               35     -0.118408   7 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.438543D-01
+              MO Center=  1.6D-01, -1.9D-01,  1.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.197181   1 C  py               12     -0.188344   2 C  px        
+    27      0.187079   6 C  px               42     -0.186811  10 C  px        
+    23     -0.153425   5 H  s                51     -0.147483  12 H  s         
+     8      0.141123   1 C  py               46     -0.137268  10 C  px        
+    16     -0.124435   2 C  px               30      0.124970   6 C  s         
+
+ Vector   11  Occ=2.000000D+00  E=-4.299244D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.211653   1 C  pz               44      0.211337  10 C  pz        
+     9      0.155747   1 C  pz               48      0.156127  10 C  pz        
+    38     -0.139621   9 H  s                19     -0.138723   3 H  s         
+    21      0.135553   4 H  s                14      0.134804   2 C  pz        
+    49      0.134170  11 H  s                 4      0.128766   1 C  py        
+
+ Vector   12  Occ=2.000000D+00  E=-3.840622D-01
+              MO Center= -7.3D-01,  2.6D-01, -3.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.239128   1 C  pz               44     -0.235051  10 C  pz        
+     9      0.191389   1 C  pz               48     -0.187871  10 C  pz        
+    38      0.166671   9 H  s                19     -0.164004   3 H  s         
+    21      0.158713   4 H  s                49     -0.156282  11 H  s         
+    39      0.151705   9 H  s                20     -0.148914   3 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.691284D-01
+              MO Center=  5.2D-02, -9.3D-02,  3.6D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.245293  10 C  px                4      0.195882   1 C  py        
+    46      0.193048  10 C  px               51      0.174669  12 H  s         
+    23     -0.173337   5 H  s                24     -0.164008   5 H  s         
+    52      0.164815  12 H  s                 8      0.154508   1 C  py        
+    28     -0.153935   6 C  py                5     -0.129760   1 C  pz        
+
+ Vector   14  Occ=2.000000D+00  E=-3.650541D-01
+              MO Center= -8.2D-02, -2.4D-02, -3.9D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.228776   2 C  px               27     -0.205828   6 C  px        
+     3     -0.203772   1 C  px               42     -0.180594  10 C  px        
+     7     -0.157298   1 C  px               46     -0.154684  10 C  px        
+    16      0.143924   2 C  px               50      0.115079  11 H  s         
+    31     -0.113178   6 C  px               22      0.111139   4 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.343994D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.227432   2 C  py               43     -0.219144  10 C  py        
+     3     -0.203464   1 C  px               47     -0.171123  10 C  py        
+    12      0.157119   2 C  px               17      0.156628   2 C  py        
+     7     -0.155784   1 C  px               35      0.153726   7 H  s         
+    37     -0.153974   8 H  s                 4     -0.151350   1 C  py        
+
+ Vector   16  Occ=2.000000D+00  E=-2.416167D-01
+              MO Center=  5.9D-01, -3.7D-01,  2.9D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.325831   6 C  pz               29      0.300490   6 C  pz        
+    18      0.266926   2 C  pz               14      0.262680   2 C  pz        
+    32      0.185059   6 C  py               28      0.171343   6 C  py        
+    13      0.155724   2 C  py               17      0.154755   2 C  py        
+    20      0.126667   3 H  s                39      0.127138   9 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.552998D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.6D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.549376   6 C  pz               18      0.522342   2 C  pz        
+    14      0.319141   2 C  pz               32     -0.313940   6 C  py        
+    17      0.311339   2 C  py               29     -0.293935   6 C  pz        
+    39      0.276698   9 H  s                20      0.273702   3 H  s         
+    22     -0.250357   4 H  s                50     -0.243477  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.200360D-01
+              MO Center= -1.9D-01,  2.8D-02, -1.1D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.244654   1 C  s                45      1.232258  10 C  s         
+    52     -0.695070  12 H  s                24     -0.681547   5 H  s         
+    30      0.660451   6 C  s                22     -0.635723   4 H  s         
+    20     -0.626362   3 H  s                50     -0.628133  11 H  s         
+    39     -0.617918   9 H  s                37     -0.537265   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.580755D-01
+              MO Center= -1.7D-01,  1.6D-01, -1.6D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.824308  12 H  s                46     -0.806813  10 C  px        
+    24      0.748506   5 H  s                50     -0.683685  11 H  s         
+    39     -0.667443   9 H  s                22     -0.651448   4 H  s         
+    20     -0.606910   3 H  s                37      0.534360   8 H  s         
+     8      0.509202   1 C  py                7     -0.444497   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.662877D-01
+              MO Center=  5.3D-01, -5.0D-01,  3.6D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.011249   7 H  s                37     -0.899100   8 H  s         
+    32      0.661280   6 C  py               24      0.570937   5 H  s         
+     6      0.555523   1 C  s                45     -0.556298  10 C  s         
+     8      0.527358   1 C  py               52     -0.429297  12 H  s         
+    20     -0.415900   3 H  s                22     -0.417841   4 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.834134D-01
+              MO Center= -5.9D-01,  1.2D-01, -2.8D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.669377   1 C  s                45     -1.598819  10 C  s         
+    24     -0.864491   5 H  s                52      0.779450  12 H  s         
+    39      0.773616   9 H  s                20     -0.766960   3 H  s         
+    22     -0.739272   4 H  s                50      0.725049  11 H  s         
+     7     -0.307718   1 C  px               47     -0.300270  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.935029D-01
+              MO Center=  8.7D-01, -5.1D-01,  2.9D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.682873   6 C  s                35     -1.013900   7 H  s         
+    37     -0.986031   8 H  s                45     -0.828268  10 C  s         
+    52      0.669966  12 H  s                 6     -0.664715   1 C  s         
+    24      0.647331   5 H  s                39      0.532465   9 H  s         
+    20      0.397447   3 H  s                 8      0.366623   1 C  py        
+
+ Vector   23  Occ=0.000000D+00  E= 1.982290D-01
+              MO Center= -6.0D-01,  1.2D-01, -1.4D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22     -0.911537   4 H  s                20      0.899265   3 H  s         
+    50     -0.864752  11 H  s                 9      0.853877   1 C  pz        
+    30     -0.756803   6 C  s                39      0.754318   9 H  s         
+    48      0.731829  10 C  pz               35      0.474005   7 H  s         
+    47      0.441986  10 C  py                8      0.410778   1 C  py        
+
+ Vector   24  Occ=0.000000D+00  E= 2.040782D-01
+              MO Center= -8.7D-01,  4.2D-01, -5.0D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.033804  11 H  s                39     -1.019025   9 H  s         
+    20      0.966001   3 H  s                22     -0.945375   4 H  s         
+    48     -0.811574  10 C  pz                9      0.769230   1 C  pz        
+    47     -0.519533  10 C  py                8      0.449385   1 C  py        
+    44     -0.209307  10 C  pz                5      0.200621   1 C  pz        
+
+ Vector   25  Occ=0.000000D+00  E= 2.354350D-01
+              MO Center=  2.6D-01, -1.2D-01,  1.0D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.077691  12 H  s                24      1.028962   5 H  s         
+    46      0.879927  10 C  px               37      0.765320   8 H  s         
+    35     -0.717369   7 H  s                 8      0.602221   1 C  py        
+    22     -0.535441   4 H  s                 7     -0.515075   1 C  px        
+    50      0.506924  11 H  s                32     -0.482900   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.495031D-01
+              MO Center= -2.4D-01,  6.6D-03, -1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.852464   2 C  s                 6     -1.125685   1 C  s         
+    45     -1.059044  10 C  s                47      0.929107  10 C  py        
+     7     -0.922966   1 C  px               30     -0.687742   6 C  s         
+    16     -0.602106   2 C  px                8     -0.592736   1 C  py        
+    48     -0.514077  10 C  pz               18     -0.311103   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.451828D-01
+              MO Center=  2.6D-01, -2.0D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.810002   2 C  py                7      1.306028   1 C  px        
+    16      1.269923   2 C  px               32     -1.146076   6 C  py        
+     6      1.127830   1 C  s                37      1.113064   8 H  s         
+    45     -1.118224  10 C  s                47      1.115783  10 C  py        
+    35     -1.091339   7 H  s                18     -0.800719   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.362250D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.858940   6 C  s                16     -2.563082   2 C  px        
+    31     -2.387671   6 C  px               15     -2.327227   2 C  s         
+    18     -1.234448   2 C  pz               17      1.201804   2 C  py        
+    32      1.156219   6 C  py               33     -1.139971   6 C  pz        
+     8     -0.846794   1 C  py               46      0.814173  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.489095D-01
+              MO Center= -3.8D-01,  8.7D-02, -1.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.623301  10 C  px                8      0.574826   1 C  py        
+    42      0.470138  10 C  px                4     -0.449876   1 C  py        
+     9     -0.364945   1 C  pz               23      0.366314   5 H  s         
+    51      0.358733  12 H  s                27     -0.299189   6 C  px        
+     5      0.270142   1 C  pz               15     -0.263780   2 C  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.919244D-01
+              MO Center= -9.5D-02, -2.3D-01,  5.5D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.937069   1 C  px               32     -0.606203   6 C  py        
+     3     -0.600476   1 C  px               47      0.584602  10 C  py        
+    31     -0.416175   6 C  px               46     -0.413943  10 C  px        
+    48     -0.412856  10 C  pz               43     -0.387479  10 C  py        
+    16      0.365675   2 C  px               17      0.334679   2 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.017555D-01
+              MO Center=  3.4D-01, -2.6D-01,  1.5D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.565624   6 C  pz                9      0.533372   1 C  pz        
+    33      0.485840   6 C  pz               14     -0.456495   2 C  pz        
+    47      0.451559  10 C  py               48      0.408995  10 C  pz        
+    13     -0.289621   2 C  py                5     -0.267882   1 C  pz        
+    32      0.267998   6 C  py               28     -0.262089   6 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.106013D-01
+              MO Center= -8.3D-03,  1.4D-01, -9.1D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.844495   2 C  px               47     -0.844024  10 C  py        
+    15     -0.715988   2 C  s                 7      0.680239   1 C  px        
+     8      0.594727   1 C  py               48      0.583745  10 C  pz        
+    43      0.551181  10 C  py                3     -0.510135   1 C  px        
+    30     -0.501913   6 C  s                18      0.467955   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.679756D-01
+              MO Center= -3.7D-01,  8.0D-02, -1.4D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.883523   1 C  pz               48     -0.880152  10 C  pz        
+     8      0.535070   1 C  py               44      0.520570  10 C  pz        
+     5     -0.515413   1 C  pz               47     -0.511910  10 C  py        
+    19      0.329982   3 H  s                38     -0.328822   9 H  s         
+     4     -0.317529   1 C  py               21     -0.317036   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.128003D-01
+              MO Center=  7.2D-01, -4.1D-01,  3.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.831068   6 C  pz               29     -0.723389   6 C  pz        
+    32      0.495200   6 C  py               18     -0.451662   2 C  pz        
+    28     -0.432830   6 C  py               14      0.403732   2 C  pz        
+    17     -0.327065   2 C  py               13      0.254533   2 C  py        
+    38     -0.249907   9 H  s                19     -0.243644   3 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.421459D-01
+              MO Center=  3.7D-02, -1.4D-01,  4.8D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.039735   2 C  py               47      0.807110  10 C  py        
+     7      0.670822   1 C  px               13     -0.638019   2 C  py        
+    16      0.635427   2 C  px                8      0.491511   1 C  py        
+    48     -0.477380  10 C  pz               18     -0.457036   2 C  pz        
+    23      0.389484   5 H  s                34      0.380072   7 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.495713D-01
+              MO Center=  1.2D+00, -6.7D-01,  6.0D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.676039   8 H  s                31      0.661940   6 C  px        
+    34     -0.576020   7 H  s                 7      0.511808   1 C  px        
+    30      0.506929   6 C  s                12     -0.483697   2 C  px        
+    27     -0.470695   6 C  px               46      0.336591  10 C  px        
+    33      0.308967   6 C  pz               16      0.267381   2 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 9.002492D-01
+              MO Center= -1.0D-01, -1.3D-03, -3.3D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.737290   2 C  px               30     -1.438392   6 C  s         
+    18      1.145144   2 C  pz               46     -1.092000  10 C  px        
+     9     -0.828205   1 C  pz                6      0.803991   1 C  s         
+    45      0.779763  10 C  s                 8      0.729182   1 C  py        
+    17     -0.662333   2 C  py               24      0.594418   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.307091D-01
+              MO Center= -1.3D-01, -2.1D-02, -8.6D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.166398  10 C  pz                9      1.088426   1 C  pz        
+    18     -1.050987   2 C  pz                8      0.904022   1 C  py        
+    17     -0.869070   2 C  py               47      0.744629  10 C  py        
+    16      0.640177   2 C  px               50     -0.618935  11 H  s         
+    22     -0.611804   4 H  s                46     -0.529812  10 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 9.727283D-01
+              MO Center= -5.6D-01,  1.8D-01, -3.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.956302   2 C  px               30     -0.767817   6 C  s         
+    18      0.506629   2 C  pz               38      0.498210   9 H  s         
+    19      0.492135   3 H  s                46     -0.491906  10 C  px        
+    21      0.487544   4 H  s                49      0.488000  11 H  s         
+    17     -0.468187   2 C  py                8      0.462781   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.938851D-01
+              MO Center=  1.2D-01, -1.3D-01,  3.3D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.323015  10 C  px               17     -1.051896   2 C  py        
+     8      0.925587   1 C  py               52     -0.776883  12 H  s         
+    24      0.771378   5 H  s                16     -0.762343   2 C  px        
+     9     -0.719540   1 C  pz                6     -0.712184   1 C  s         
+    35      0.705217   7 H  s                37     -0.702360   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043492D+00
+              MO Center= -7.2D-01,  2.3D-01, -3.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.694697   3 H  s                18      0.684341   2 C  pz        
+    39      0.642634   9 H  s                50     -0.635233  11 H  s         
+    22     -0.604933   4 H  s                19     -0.580693   3 H  s         
+    38     -0.568666   9 H  s                21      0.552530   4 H  s         
+    49      0.550364  11 H  s                14     -0.384804   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.052912D+00
+              MO Center=  9.1D-01, -5.4D-01,  4.9D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.454882   6 C  py               35      1.312785   7 H  s         
+    37     -1.289084   8 H  s                31      0.947377   6 C  px        
+    46     -0.765990  10 C  px               28     -0.724551   6 C  py        
+    33     -0.620991   6 C  pz                8     -0.563647   1 C  py        
+    24     -0.512322   5 H  s                22      0.498214   4 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077389D+00
+              MO Center= -9.7D-01,  3.6D-01, -5.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.992355   3 H  s                39     -0.995638   9 H  s         
+    50      0.931115  11 H  s                22     -0.919313   4 H  s         
+    38      0.615897   9 H  s                19     -0.603648   3 H  s         
+     9      0.591114   1 C  pz               48     -0.571243  10 C  pz        
+    49     -0.560022  11 H  s                21      0.551369   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.086656D+00
+              MO Center= -1.1D-01, -1.2D-01,  4.4D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.795785   5 H  s                51     -0.742525  12 H  s         
+    24     -0.610568   5 H  s                32     -0.584684   6 C  py        
+    52      0.544664  12 H  s                17     -0.503286   2 C  py        
+    46      0.446505  10 C  px               31     -0.435335   6 C  px        
+    16     -0.401706   2 C  px                7     -0.389617   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110463D+00
+              MO Center=  3.3D-01, -1.8D-01,  1.4D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.937888   5 H  s                52      0.939639  12 H  s         
+    51     -0.780475  12 H  s                23     -0.739604   5 H  s         
+    31      0.671263   6 C  px               37     -0.649789   8 H  s         
+    35     -0.606379   7 H  s                27     -0.414487   6 C  px        
+    30      0.391365   6 C  s                 6     -0.344472   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.145508D+00
+              MO Center= -6.6D-01,  3.1D-01, -3.7D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.854878  12 H  s                 8      0.801167   1 C  py        
+    24      0.775043   5 H  s                47      0.758991  10 C  py        
+    46      0.637305  10 C  px               45      0.570712  10 C  s         
+     6     -0.545342   1 C  s                21     -0.491233   4 H  s         
+    49      0.491060  11 H  s                19     -0.488078   3 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167465D+00
+              MO Center=  2.4D-01, -2.1D-01,  1.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.740978   2 C  px               30     -1.657502   6 C  s         
+    31      1.393739   6 C  px               17     -1.336147   2 C  py        
+    18      1.338285   2 C  pz               35     -0.724325   7 H  s         
+    37     -0.722934   8 H  s                15      0.714088   2 C  s         
+    45      0.687873  10 C  s                 6      0.682394   1 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.423466D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.287842   6 C  s                26     -1.248142   6 C  s         
+    11     -0.931064   2 C  s                15      0.906724   2 C  s         
+    16     -0.798294   2 C  px               37     -0.613421   8 H  s         
+    35     -0.599613   7 H  s                 2     -0.541292   1 C  s         
+    41     -0.543453  10 C  s                45      0.522989  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.513320D+00
+              MO Center=  6.4D-01, -4.1D-01,  3.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.098846   2 C  py               16      2.187780   2 C  px        
+    32     -2.194359   6 C  py               31     -1.446812   6 C  px        
+    45     -1.415021  10 C  s                 6      1.355267   1 C  s         
+    18     -1.356364   2 C  pz               33      0.977635   6 C  pz        
+     7      0.866830   1 C  px               35     -0.756106   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742440D+00
+              MO Center=  4.5D-01, -2.7D-01,  1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.734333   6 C  s                 6     -1.939355   1 C  s         
+    45     -1.866122  10 C  s                15     -1.798064   2 C  s         
+    16     -1.706632   2 C  px               26     -1.312861   6 C  s         
+    41      0.954028  10 C  s                 2      0.929635   1 C  s         
+    31     -0.928625   6 C  px               18     -0.754343   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.912061D+00
+              MO Center=  4.1D-02, -8.6D-02,  1.7D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.940243   2 C  s                45     -2.731209  10 C  s         
+     6     -2.646479   1 C  s                30     -2.177853   6 C  s         
+    11     -1.622749   2 C  s                41      0.970238  10 C  s         
+     2      0.943662   1 C  s                 7     -0.605167   1 C  px        
+    31      0.571905   6 C  px               52      0.501415  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034815D+00
+              MO Center= -5.2D-01,  1.4D-01, -2.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.097417   1 C  s                45     -4.008225  10 C  s         
+    17      2.224422   2 C  py               16      1.606318   2 C  px        
+     2     -1.505937   1 C  s                41      1.476693  10 C  s         
+    18     -0.972203   2 C  pz               32     -0.870567   6 C  py        
+     7      0.760445   1 C  px               47      0.715948  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16412904 y =  -0.23897881 z =   0.08394777
+
+ moments of inertia (a.u.)
+ ------------------
+         215.952801420958         -22.644235071592         -23.821317276973
+         -22.644235071592         250.938618438226          78.938744951512
+         -23.821317276973          78.938744951512         341.233755517487
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.160185     -2.124070     -2.124070      4.087955
+     1   0 1 0      0.068715      3.579657      3.579657     -7.090599
+     1   0 0 1     -0.097396     -1.055067     -1.055067      2.012739
+
+     2   2 0 0    -19.107596    -70.894791    -70.894791    122.681987
+     2   1 1 0      0.283843     -6.960783     -6.960783     14.205409
+     2   1 0 1      0.184497     -7.216139     -7.216139     14.616775
+     2   0 2 0    -19.398538    -61.041963    -61.041963    102.685387
+     2   0 1 1     -0.800682     24.748436     24.748436    -50.297553
+     2   0 0 2    -20.397265    -32.037878    -32.037878     43.678492
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.243717  -1.567421   0.357584    0.000532   0.000475   0.000089
+   2 C       0.322749  -0.313450   0.188176   -0.000810   0.000044   0.000298
+   3 H      -2.943174  -1.999223  -1.547317    0.000639   0.000541   0.000293
+   4 H      -3.625167  -0.295500   1.240794   -0.000282   0.000027  -0.000446
+   5 H      -2.165752  -3.323046   1.444689   -0.000073   0.000151  -0.000244
+   6 C       2.410885  -1.313159   1.188555   -0.000561   0.000172   0.000366
+   7 H       2.400709  -3.099289   2.200327    0.001117  -0.000664  -0.000104
+   8 H       4.229574  -0.382636   0.997777   -0.000263   0.000022  -0.000547
+   9 H      -0.215292   1.806720  -3.249597    0.000215  -0.000281   0.000034
+  10 C       0.363688   2.143863  -1.284488   -0.000059  -0.000527   0.000736
+  11 H      -0.964117   3.517975  -0.477759    0.000382   0.000273  -0.000536
+  12 H       2.249540   2.985396  -1.295136   -0.000837  -0.000232   0.000058
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   8 energy=       -156.373130
+ string: running bead                     9
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:    103.5
+   Time prior to 1st pass:    103.5
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3732018331 -2.76D+02  1.31D-04  4.28D-05   103.5
+ d= 0,ls=0.0,diis     2   -156.3732117545 -9.92D-06  3.88D-05  1.53D-06   103.6
+ d= 0,ls=0.0,diis     3   -156.3732118416 -8.72D-08  2.09D-05  1.35D-06   103.6
+ d= 0,ls=0.0,diis     4   -156.3732120194 -1.78D-07  2.87D-06  1.02D-08   103.6
+
+
+         Total DFT energy =     -156.373212019435
+      One electron energy =     -444.605531754375
+           Coulomb energy =      193.568395531388
+    Exchange-Corr. energy =      -24.589753032020
+ Nuclear repulsion energy =      119.253677235572
+
+ Numeric. integr. density =       31.999995457369
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.013001D+01
+              MO Center=  1.7D-01, -1.7D-01,  9.2D-02, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985515   2 C  s                11      0.109947   2 C  s         
+    15     -0.094864   2 C  s                30      0.033070   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011300D+01
+              MO Center= -6.6D-01, -7.8D-02, -1.5D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.774804   1 C  s                40     -0.610800  10 C  s         
+     2      0.089798   1 C  s                 6     -0.079099   1 C  s         
+    41     -0.071442  10 C  s                45      0.064596  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011248D+01
+              MO Center= -3.3D-01,  3.8D-01, -3.5D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.774058  10 C  s                 1      0.609862   1 C  s         
+    41      0.086920  10 C  s                45     -0.069131  10 C  s         
+     2      0.067833   1 C  s                 6     -0.052340   1 C  s         
+    10      0.027952   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010171D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985086   6 C  s                26      0.106427   6 C  s         
+    30     -0.080904   6 C  s                15      0.025133   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.029507D-01
+              MO Center=  1.1D-01, -1.4D-01,  5.5D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.333205   2 C  s                 6      0.239962   1 C  s         
+    45      0.239156  10 C  s                30      0.198680   6 C  s         
+    11      0.171801   2 C  s                10     -0.162079   2 C  s         
+    26      0.113529   6 C  s                25     -0.102831   6 C  s         
+     1     -0.099693   1 C  s                40     -0.099723  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.902777D-01
+              MO Center= -4.6D-01,  9.9D-02, -2.1D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.469022   1 C  s                45     -0.454543  10 C  s         
+     1     -0.153741   1 C  s                40      0.148959  10 C  s         
+     2      0.145365   1 C  s                41     -0.140733  10 C  s         
+    13     -0.108092   2 C  py               23      0.094303   5 H  s         
+    51     -0.092366  12 H  s                19      0.086310   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.785561D-01
+              MO Center=  4.1D-01, -2.4D-01,  1.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.416863   6 C  s                45     -0.303893  10 C  s         
+     6     -0.279876   1 C  s                26      0.172886   6 C  s         
+    25     -0.163970   6 C  s                12      0.159970   2 C  px        
+    40      0.099334  10 C  s                34      0.095134   7 H  s         
+    41     -0.095501  10 C  s                36      0.094730   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.208352D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.463715   2 C  s                30     -0.282974   6 C  s         
+     6     -0.187036   1 C  s                45     -0.185402  10 C  s         
+    27     -0.176748   6 C  px               43     -0.140480  10 C  py        
+     3      0.139751   1 C  px               11      0.138837   2 C  s         
+    10     -0.134502   2 C  s                34     -0.126891   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.516849D-01
+              MO Center=  4.4D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.214311   6 C  py                3     -0.174196   1 C  px        
+    13      0.160826   2 C  py               34     -0.145233   7 H  s         
+    27      0.143005   6 C  px               36      0.141805   8 H  s         
+    32      0.138449   6 C  py               12      0.117272   2 C  px        
+    35     -0.117325   7 H  s                42      0.117545  10 C  px        
+
+ Vector   10  Occ=2.000000D+00  E=-4.436262D-01
+              MO Center=  1.7D-01, -1.8D-01,  9.6D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.196314   1 C  py               12     -0.191247   2 C  px        
+    42     -0.190575  10 C  px               27      0.183802   6 C  px        
+    23     -0.152077   5 H  s                51     -0.148929  12 H  s         
+     8      0.140488   1 C  py               46     -0.140033  10 C  px        
+    16     -0.126408   2 C  px               30      0.124798   6 C  s         
+
+ Vector   11  Occ=2.000000D+00  E=-4.297872D-01
+              MO Center= -5.7D-01,  1.9D-01, -2.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.212482   1 C  pz               44      0.212094  10 C  pz        
+     9      0.156531   1 C  pz               48      0.156625  10 C  pz        
+    19     -0.137785   3 H  s                38     -0.138402   9 H  s         
+    21      0.136512   4 H  s                14      0.135081   2 C  pz        
+    49      0.135530  11 H  s                 4      0.127705   1 C  py        
+
+ Vector   12  Occ=2.000000D+00  E=-3.841498D-01
+              MO Center= -7.3D-01,  2.6D-01, -3.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.237918   1 C  pz               44     -0.236130  10 C  pz        
+     9      0.190453   1 C  pz               48     -0.188875  10 C  pz        
+    38      0.164372   9 H  s                19     -0.162410   3 H  s         
+    21      0.160493   4 H  s                49     -0.158834  11 H  s         
+    39      0.149568   9 H  s                20     -0.147515   3 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.691073D-01
+              MO Center=  5.3D-02, -1.0D-01,  2.8D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.244893  10 C  px                4      0.195411   1 C  py        
+    46      0.192789  10 C  px               51      0.174663  12 H  s         
+    23     -0.173757   5 H  s                24     -0.164391   5 H  s         
+    52      0.164999  12 H  s                 8      0.154147   1 C  py        
+    28     -0.154299   6 C  py                5     -0.131482   1 C  pz        
+
+ Vector   14  Occ=2.000000D+00  E=-3.648667D-01
+              MO Center= -8.5D-02, -3.4D-02, -4.3D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.227721   2 C  px                3     -0.203970   1 C  px        
+    27     -0.204812   6 C  px               42     -0.179408  10 C  px        
+     7     -0.157726   1 C  px               46     -0.153713  10 C  px        
+    16      0.143260   2 C  px               31     -0.112674   6 C  px        
+    50      0.112450  11 H  s                14      0.111524   2 C  pz        
+
+ Vector   15  Occ=2.000000D+00  E=-3.345031D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.227136   2 C  py               43     -0.220366  10 C  py        
+     3     -0.204609   1 C  px               47     -0.172170  10 C  py        
+    12      0.157874   2 C  px                7     -0.156636   1 C  px        
+    17      0.156608   2 C  py               35      0.153638   7 H  s         
+    37     -0.153789   8 H  s                 4     -0.149928   1 C  py        
+
+ Vector   16  Occ=2.000000D+00  E=-2.416666D-01
+              MO Center=  5.9D-01, -3.7D-01,  2.9D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.323334   6 C  pz               29      0.298379   6 C  pz        
+    18      0.265477   2 C  pz               14      0.262524   2 C  pz        
+    32      0.187888   6 C  py               28      0.173725   6 C  py        
+    13      0.155901   2 C  py               17      0.155998   2 C  py        
+    20      0.125882   3 H  s                39      0.126284   9 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.561136D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.6D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.546303   6 C  pz               18      0.523072   2 C  pz        
+    14      0.318503   2 C  pz               32     -0.318280   6 C  py        
+    17      0.311301   2 C  py               29     -0.292757   6 C  pz        
+    39      0.268817   9 H  s                20      0.266404   3 H  s         
+    22     -0.256003   4 H  s                50     -0.251670  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.200318D-01
+              MO Center= -1.9D-01,  1.7D-02, -1.0D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.241131   1 C  s                45      1.234597  10 C  s         
+    52     -0.695700  12 H  s                24     -0.688363   5 H  s         
+    30      0.661420   6 C  s                22     -0.628399   4 H  s         
+    20     -0.624531   3 H  s                50     -0.624920  11 H  s         
+    39     -0.619421   9 H  s                37     -0.532067   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.580561D-01
+              MO Center= -2.2D-01,  1.1D-01, -1.5D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.805952  12 H  s                46     -0.797562  10 C  px        
+    24      0.764130   5 H  s                39     -0.668011   9 H  s         
+    50     -0.671097  11 H  s                22     -0.655807   4 H  s         
+    20     -0.630634   3 H  s                 8      0.524217   1 C  py        
+    37      0.497967   8 H  s                 7     -0.444513   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.661290D-01
+              MO Center=  5.7D-01, -4.5D-01,  3.4D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.986625   7 H  s                37     -0.926135   8 H  s         
+    32      0.651227   6 C  py                6      0.549629   1 C  s         
+    45     -0.549654  10 C  s                24      0.546294   5 H  s         
+     8      0.512743   1 C  py               52     -0.467777  12 H  s         
+    31      0.418529   6 C  px               46      0.408574  10 C  px        
+
+ Vector   21  Occ=0.000000D+00  E= 1.831980D-01
+              MO Center= -5.8D-01,  1.5D-01, -2.8D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.655422   1 C  s                45     -1.617788  10 C  s         
+    24     -0.840728   5 H  s                52      0.796144  12 H  s         
+    39      0.767338   9 H  s                20     -0.758870   3 H  s         
+    22     -0.751489   4 H  s                50      0.738005  11 H  s         
+     7     -0.311891   1 C  px               47     -0.308200  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.941883D-01
+              MO Center=  1.1D+00, -6.0D-01,  4.4D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.794246   6 C  s                35     -1.071917   7 H  s         
+    37     -1.051001   8 H  s                45     -0.837861  10 C  s         
+     6     -0.747830   1 C  s                52      0.703980  12 H  s         
+    24      0.691781   5 H  s                39      0.361730   9 H  s         
+    16     -0.337491   2 C  px               18     -0.299344   2 C  pz        
+
+ Vector   23  Occ=0.000000D+00  E= 1.978278D-01
+              MO Center= -7.6D-01,  2.5D-01, -2.9D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22     -0.941451   4 H  s                20      0.923635   3 H  s         
+    50     -0.917250  11 H  s                 9      0.856543   1 C  pz        
+    39      0.857924   9 H  s                48      0.794070  10 C  pz        
+    47      0.475872  10 C  py                8      0.452256   1 C  py        
+    30     -0.449543   6 C  s                18     -0.425152   2 C  pz        
+
+ Vector   24  Occ=0.000000D+00  E= 2.038462D-01
+              MO Center= -9.0D-01,  3.9D-01, -4.9D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.014105  11 H  s                39     -1.004264   9 H  s         
+    20      0.981580   3 H  s                22     -0.968051   4 H  s         
+    48     -0.803378  10 C  pz                9      0.785414   1 C  pz        
+    47     -0.499340  10 C  py                8      0.462785   1 C  py        
+    44     -0.207631  10 C  pz                5      0.204446   1 C  pz        
+
+ Vector   25  Occ=0.000000D+00  E= 2.354742D-01
+              MO Center=  2.5D-01, -1.6D-01,  1.1D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.066123  12 H  s                24      1.039687   5 H  s         
+    46      0.878089  10 C  px               37      0.758854   8 H  s         
+    35     -0.732553   7 H  s                 8      0.589913   1 C  py        
+     7     -0.534342   1 C  px               22     -0.515144   4 H  s         
+    50      0.496798  11 H  s                32     -0.487063   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.491703D-01
+              MO Center= -2.4D-01,  1.5D-02, -1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.848304   2 C  s                 6     -1.105924   1 C  s         
+    45     -1.069042  10 C  s                47      0.934734  10 C  py        
+     7     -0.907511   1 C  px               30     -0.693272   6 C  s         
+     8     -0.602635   1 C  py               16     -0.595084   2 C  px        
+    48     -0.517846  10 C  pz               18     -0.301550   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.450905D-01
+              MO Center=  2.5D-01, -2.0D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.811583   2 C  py                7      1.306063   1 C  px        
+    16      1.269324   2 C  px               32     -1.143210   6 C  py        
+     6      1.126902   1 C  s                45     -1.121317  10 C  s         
+    37      1.109279   8 H  s                47      1.113808  10 C  py        
+    35     -1.097660   7 H  s                18     -0.802419   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.364419D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.854789   6 C  s                16     -2.546237   2 C  px        
+    31     -2.380208   6 C  px               15     -2.332139   2 C  s         
+    18     -1.249110   2 C  pz               17      1.203834   2 C  py        
+    33     -1.163536   6 C  pz               32      1.144338   6 C  py        
+     8     -0.839950   1 C  py               46      0.813118  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.486837D-01
+              MO Center= -3.8D-01,  9.1D-02, -1.9D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.629365  10 C  px                8      0.579489   1 C  py        
+    42      0.472105  10 C  px                4     -0.453538   1 C  py        
+    23      0.364013   5 H  s                 9     -0.361105   1 C  pz        
+    51      0.360079  12 H  s                27     -0.292774   6 C  px        
+     5      0.269401   1 C  pz               15     -0.265824   2 C  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.922676D-01
+              MO Center= -5.3D-02, -1.6D-01,  2.9D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.910647   1 C  px               47      0.622432  10 C  py        
+    32     -0.605829   6 C  py                3     -0.578287   1 C  px        
+    48     -0.436709  10 C  pz               31     -0.421996   6 C  px        
+    43     -0.412147  10 C  py               46     -0.397786  10 C  px        
+    17      0.361222   2 C  py               16      0.323542   2 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.018805D-01
+              MO Center=  3.5D-01, -2.6D-01,  1.6D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.549602   6 C  pz                9      0.517358   1 C  pz        
+    33      0.483344   6 C  pz               14     -0.468729   2 C  pz        
+    48      0.462893  10 C  pz               47      0.366319  10 C  py        
+    28     -0.294164   6 C  py               13     -0.288876   2 C  py        
+    32      0.287102   6 C  py                5     -0.267145   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.103907D-01
+              MO Center= -6.5D-02,  6.7D-02, -8.5D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.877068   2 C  px               47     -0.855846  10 C  py        
+     7      0.738212   1 C  px               15     -0.721536   2 C  s         
+     8      0.581631   1 C  py               43      0.554274  10 C  py        
+     3     -0.547060   1 C  px               48      0.528642  10 C  pz        
+    30     -0.515057   6 C  s                18      0.463022   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.681174D-01
+              MO Center= -3.6D-01,  8.0D-02, -1.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.884332   1 C  pz               48     -0.881822  10 C  pz        
+     8      0.529612   1 C  py                5     -0.515939   1 C  pz        
+    44      0.517989  10 C  pz               47     -0.517812  10 C  py        
+    19      0.325149   3 H  s                38     -0.325209   9 H  s         
+    21     -0.319797   4 H  s                49      0.313770  11 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.129277D-01
+              MO Center=  7.2D-01, -4.2D-01,  3.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.833291   6 C  pz               29     -0.724718   6 C  pz        
+    32      0.496203   6 C  py               18     -0.477751   2 C  pz        
+    28     -0.432268   6 C  py               14      0.412514   2 C  pz        
+    17     -0.311615   2 C  py               13      0.251854   2 C  py        
+    38     -0.246726   9 H  s                19     -0.243099   3 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.424987D-01
+              MO Center= -2.0D-02, -9.8D-02,  5.7D-03, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.044463   2 C  py               47      0.809278  10 C  py        
+     7      0.711681   1 C  px               16      0.679187   2 C  px        
+    13     -0.627748   2 C  py                8      0.502431   1 C  py        
+    48     -0.465683  10 C  pz               18     -0.461358   2 C  pz        
+    23      0.395833   5 H  s                51     -0.385237  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.490717D-01
+              MO Center=  1.3D+00, -7.0D-01,  6.4D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.671792   8 H  s                31      0.666961   6 C  px        
+    34     -0.611825   7 H  s                30      0.520109   6 C  s         
+    27     -0.473292   6 C  px               12     -0.445945   2 C  px        
+     7      0.441576   1 C  px               46      0.322251  10 C  px        
+    33      0.320015   6 C  pz               32     -0.289304   6 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 9.009019D-01
+              MO Center= -1.1D-01, -1.4D-02, -4.8D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.785187   2 C  px               30     -1.465028   6 C  s         
+    46     -1.143991  10 C  px               18      1.026988   2 C  pz        
+     6      0.806019   1 C  s                 8      0.795234   1 C  py        
+    45      0.791326  10 C  s                17     -0.765959   2 C  py        
+     9     -0.732667   1 C  pz               24      0.604227   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.303192D-01
+              MO Center= -1.3D-01, -2.2D-02, -7.7D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.212111  10 C  pz                9      1.174329   1 C  pz        
+    18     -1.156604   2 C  pz                8      0.822302   1 C  py        
+    17     -0.804631   2 C  py               47      0.746597  10 C  py        
+    50     -0.585134  11 H  s                22     -0.581460   4 H  s         
+    14      0.544286   2 C  pz               39      0.516922   9 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.723471D-01
+              MO Center= -5.7D-01,  1.9D-01, -2.9D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.960445   2 C  px               30     -0.767276   6 C  s         
+    46     -0.501436  10 C  px               18      0.494366   2 C  pz        
+    38      0.494975   9 H  s                19      0.491210   3 H  s         
+    21      0.489055   4 H  s                49      0.489493  11 H  s         
+    17     -0.465466   2 C  py                8      0.456637   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.939862D-01
+              MO Center=  1.1D-01, -1.3D-01,  4.0D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.325019  10 C  px               17     -1.054104   2 C  py        
+     8      0.933076   1 C  py               24      0.772763   5 H  s         
+    52     -0.775183  12 H  s                16     -0.749205   2 C  px        
+     6     -0.708292   1 C  s                 9     -0.710297   1 C  pz        
+    35      0.700421   7 H  s                37     -0.699054   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043769D+00
+              MO Center= -7.3D-01,  2.5D-01, -3.8D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.678312   2 C  pz               20      0.675559   3 H  s         
+    50     -0.644752  11 H  s                39      0.640625   9 H  s         
+    22     -0.624351   4 H  s                19     -0.574082   3 H  s         
+    38     -0.566777   9 H  s                21      0.559807   4 H  s         
+    49      0.558384  11 H  s                14     -0.382951   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053014D+00
+              MO Center=  9.4D-01, -5.4D-01,  4.8D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.452619   6 C  py               35      1.314941   7 H  s         
+    37     -1.302567   8 H  s                31      0.976342   6 C  px        
+    46     -0.762698  10 C  px               28     -0.723098   6 C  py        
+    33     -0.627159   6 C  pz                8     -0.551318   1 C  py        
+    24     -0.505104   5 H  s                52      0.494898  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077096D+00
+              MO Center= -9.9D-01,  3.8D-01, -5.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.977649   3 H  s                39     -0.978609   9 H  s         
+    50      0.946912  11 H  s                22     -0.940094   4 H  s         
+    38      0.601573   9 H  s                 9      0.592398   1 C  pz        
+    19     -0.594368   3 H  s                48     -0.579443  10 C  pz        
+    49     -0.572693  11 H  s                21      0.568817   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.086085D+00
+              MO Center= -9.3D-02, -8.5D-02,  2.6D-03, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.780382   5 H  s                51     -0.754300  12 H  s         
+    24     -0.591601   5 H  s                32     -0.577779   6 C  py        
+    52      0.559039  12 H  s                17     -0.513614   2 C  py        
+    46      0.444992  10 C  px               31     -0.417445   6 C  px        
+    16     -0.386283   2 C  px                7     -0.377389   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110238D+00
+              MO Center=  3.1D-01, -2.1D-01,  1.4D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.942465   5 H  s                52      0.940289  12 H  s         
+    51     -0.771885  12 H  s                23     -0.753443   5 H  s         
+    31      0.658294   6 C  px               37     -0.637131   8 H  s         
+    35     -0.612828   7 H  s                27     -0.409798   6 C  px        
+    30      0.398119   6 C  s                 6     -0.328268   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.144388D+00
+              MO Center= -6.6D-01,  2.8D-01, -3.6D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.841423  12 H  s                 8      0.803776   1 C  py        
+    24      0.796101   5 H  s                47      0.741733  10 C  py        
+    46      0.629762  10 C  px               45      0.558451  10 C  s         
+     6     -0.543710   1 C  s                19     -0.485559   3 H  s         
+    21     -0.484969   4 H  s                49      0.485960  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167449D+00
+              MO Center=  2.6D-01, -2.1D-01,  1.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.737952   2 C  px               30     -1.655299   6 C  s         
+    31      1.393732   6 C  px               18      1.353625   2 C  pz        
+    17     -1.321599   2 C  py               35     -0.728450   7 H  s         
+    37     -0.728041   8 H  s                15      0.716791   2 C  s         
+     6      0.676199   1 C  s                33      0.678215   6 C  pz        
+
+ Vector   48  Occ=0.000000D+00  E= 1.423220D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.283271   6 C  s                26     -1.248311   6 C  s         
+    11     -0.930636   2 C  s                15      0.906153   2 C  s         
+    16     -0.785394   2 C  px               37     -0.611422   8 H  s         
+    35     -0.603996   7 H  s                 2     -0.541820   1 C  s         
+    41     -0.542957  10 C  s                45      0.519533  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.514758D+00
+              MO Center=  6.5D-01, -4.1D-01,  3.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.103162   2 C  py               16      2.181015   2 C  px        
+    32     -2.180453   6 C  py               31     -1.478057   6 C  px        
+    45     -1.398982  10 C  s                 6      1.367687   1 C  s         
+    18     -1.366235   2 C  pz               33      0.969636   6 C  pz        
+     7      0.868481   1 C  px               35     -0.745058   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742942D+00
+              MO Center=  4.4D-01, -2.8D-01,  2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.743547   6 C  s                 6     -1.914747   1 C  s         
+    45     -1.876374  10 C  s                15     -1.812561   2 C  s         
+    16     -1.676588   2 C  px               26     -1.314732   6 C  s         
+    31     -0.952249   6 C  px               41      0.946312  10 C  s         
+     2      0.932943   1 C  s                18     -0.786596   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.912447D+00
+              MO Center=  3.6D-02, -9.2D-02,  1.4D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.934050   2 C  s                45     -2.714720  10 C  s         
+     6     -2.669901   1 C  s                30     -2.169169   6 C  s         
+    11     -1.620835   2 C  s                41      0.966691  10 C  s         
+     2      0.952814   1 C  s                 7     -0.608881   1 C  px        
+    31      0.572533   6 C  px               52      0.500094  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.033255D+00
+              MO Center= -5.2D-01,  1.5D-01, -2.5D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.079011   1 C  s                45     -4.031146  10 C  s         
+    17      2.239773   2 C  py               16      1.594220   2 C  px        
+     2     -1.498307   1 C  s                41      1.482622  10 C  s         
+    18     -0.985840   2 C  pz               32     -0.866572   6 C  py        
+     7      0.757329   1 C  px               47      0.721380  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16462042 y =  -0.23942025 z =   0.08010958
+
+ moments of inertia (a.u.)
+ ------------------
+         216.655853422717         -23.008446722906         -23.958338106571
+         -23.008446722906         250.942897152451          79.264712365630
+         -23.958338106571          79.264712365630         340.981114623995
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.161298     -2.127174     -2.127174      4.093049
+     1   0 1 0      0.073259      3.585723      3.585723     -7.098188
+     1   0 0 1     -0.089088     -1.009740     -1.009740      1.930392
+
+     2   2 0 0    -19.112954    -70.745053    -70.745053    122.377153
+     2   1 1 0      0.300276     -7.075334     -7.075334     14.450944
+     2   1 0 1      0.198528     -7.254669     -7.254669     14.707865
+     2   0 2 0    -19.413308    -61.114288    -61.114288    102.815268
+     2   0 1 1     -0.806338     24.842338     24.842338    -50.491013
+     2   0 0 2    -20.376825    -32.187321    -32.187321     43.997817
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.241002  -1.571683   0.354727    0.000472   0.000335   0.000026
+   2 C       0.325860  -0.316181   0.173101   -0.000512   0.000042   0.000112
+   3 H      -2.967436  -1.991019  -1.543192    0.000321   0.000290   0.000193
+   4 H      -3.609010  -0.306514   1.268450   -0.000136  -0.000013  -0.000238
+   5 H      -2.150499  -3.334810   1.429409   -0.000079   0.000091  -0.000149
+   6 C       2.407187  -1.310945   1.192006   -0.000354   0.000105   0.000151
+   7 H       2.377085  -3.087882   2.218092    0.000649  -0.000286  -0.000050
+   8 H       4.229625  -0.384562   1.020340   -0.000188  -0.000049  -0.000244
+   9 H      -0.252026   1.829181  -3.248836    0.000127  -0.000087  -0.000029
+  10 C       0.365325   2.145770  -1.292213   -0.000012  -0.000448   0.000516
+  11 H      -0.937544   3.523752  -0.450587    0.000231   0.000135  -0.000306
+  12 H       2.258629   2.971898  -1.329016   -0.000518  -0.000115   0.000017
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   9 energy=       -156.373212
+ string: sum0,sum0_old=   6.7702601385309527E-004   7.2920651535758477E-004                    1 T   1.0000000000000000                         9
+ string: gmax,grms,xrms,xmax=   1.4520863703986475E-002   1.3713598420030382E-003   5.2585161036501704E-003  0.12922060316403902     
+@zts     9   0.005259   0.129221   -156.3659875   -156.3728388   -156.3732425   -156.3659875   -156.3717260    103.8
+ string: Path Energy #                    9
+ string:                     1  -156.36598746779262     
+ string:                     2  -156.36946220439978     
+ string:                     3  -156.37139173165133     
+ string:                     4  -156.37234840891895     
+ string:                     5  -156.37264411873065     
+ string:                     6  -156.37283881834227     
+ string:                     7  -156.37300320275551     
+ string:                     8  -156.37312958697930     
+ string:                     9  -156.37321201943536     
+ string:                    10  -156.37324254913509     
+ string: iteration #                   10
+ string: Fixed Point step
+ string: <g|s>=   9.2186027513510419E-005
+ string: <s|s>=   1.1364549910662628E-003
+ string: running bead                     2
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:    103.9
+   Time prior to 1st pass:    103.9
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3694742186 -2.76D+02  4.62D-05  4.38D-06   104.0
+ d= 0,ls=0.0,diis     2   -156.3694751425 -9.24D-07  1.51D-05  2.80D-07   104.0
+ d= 0,ls=0.0,diis     3   -156.3694751480 -5.48D-09  8.81D-06  2.79D-07   104.1
+
+
+         Total DFT energy =     -156.369475147984
+      One electron energy =     -445.789391778735
+           Coulomb energy =      194.171789311773
+    Exchange-Corr. energy =      -24.604007037862
+ Nuclear repulsion energy =      119.852134356840
+
+ Numeric. integr. density =       31.999990625827
+
+     Total iterative time =      0.1s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012697D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.4D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985370   2 C  s                11      0.110214   2 C  s         
+    15     -0.096216   2 C  s                30      0.033616   6 C  s         
+     1     -0.027006   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011374D+01
+              MO Center= -1.2D+00, -8.0D-01,  1.8D-01, r^2= 8.4D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.981888   1 C  s                 2      0.112305   1 C  s         
+     6     -0.095215   1 C  s                40     -0.090654  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011081D+01
+              MO Center=  1.9D-01,  1.1D+00, -6.4D-01, r^2= 8.4D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.981854  10 C  s                41      0.112001  10 C  s         
+    45     -0.093620  10 C  s                 1      0.089327   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009887D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.1D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985162   6 C  s                26      0.106596   6 C  s         
+    30     -0.081681   6 C  s                15      0.025680   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.067866D-01
+              MO Center=  1.3D-01, -1.1D-01,  5.0D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.332558   2 C  s                45      0.247181  10 C  s         
+     6      0.229451   1 C  s                30      0.195194   6 C  s         
+    11      0.171206   2 C  s                10     -0.162514   2 C  s         
+    26      0.112146   6 C  s                40     -0.103452  10 C  s         
+    41      0.102377  10 C  s                25     -0.101518   6 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.911080D-01
+              MO Center= -5.7D-01, -9.0D-02, -1.1D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.508601   1 C  s                45     -0.409394  10 C  s         
+     1     -0.166220   1 C  s                 2      0.157095   1 C  s         
+    40      0.133473  10 C  s                41     -0.125313  10 C  s         
+    23      0.101038   5 H  s                12     -0.100319   2 C  px        
+    13     -0.100657   2 C  py               19      0.093825   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.786682D-01
+              MO Center=  5.0D-01, -1.2D-01,  1.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.414874   6 C  s                45     -0.352570  10 C  s         
+     6     -0.214415   1 C  s                26      0.172701   6 C  s         
+    25     -0.164216   6 C  s                12      0.152183   2 C  px        
+    40      0.114880  10 C  s                41     -0.109952  10 C  s         
+    34      0.097708   7 H  s                13     -0.097136   2 C  py        
+
+ Vector    8  Occ=2.000000D+00  E=-5.181664D-01
+              MO Center=  4.4D-01, -2.7D-01,  2.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.470280   2 C  s                30     -0.279269   6 C  s         
+    45     -0.198522  10 C  s                 6     -0.186409   1 C  s         
+    27     -0.179455   6 C  px                3      0.146552   1 C  px        
+    43     -0.143039  10 C  py               11      0.137768   2 C  s         
+    10     -0.134275   2 C  s                36     -0.125838   8 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.518082D-01
+              MO Center=  4.5D-01, -3.0D-01,  2.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.226014   6 C  py                3     -0.165500   1 C  px        
+    34     -0.159114   7 H  s                32      0.142516   6 C  py        
+    13      0.138039   2 C  py               12      0.135692   2 C  px        
+    36      0.133724   8 H  s                35     -0.127457   7 H  s         
+    42      0.121847  10 C  px               43     -0.120928  10 C  py        
+
+ Vector   10  Occ=2.000000D+00  E=-4.442296D-01
+              MO Center=  1.9D-01, -1.6D-01,  1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      0.193383   6 C  px                4      0.187467   1 C  py        
+    42     -0.178713  10 C  px               12     -0.176611   2 C  px        
+    23     -0.150381   5 H  s                51     -0.149693  12 H  s         
+    30      0.138135   6 C  s                43     -0.137409  10 C  py        
+     8      0.133416   1 C  py               46     -0.131413  10 C  px        
+
+ Vector   11  Occ=2.000000D+00  E=-4.359827D-01
+              MO Center= -4.2D-01,  3.0D-01, -3.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.233960  10 C  pz               38     -0.169036   9 H  s         
+    48      0.168478  10 C  pz                5      0.161765   1 C  pz        
+    39     -0.150165   9 H  s                 4      0.143849   1 C  py        
+    21      0.128857   4 H  s                49      0.128800  11 H  s         
+    43      0.126582  10 C  py                9      0.118150   1 C  pz        
+
+ Vector   12  Occ=2.000000D+00  E=-3.877450D-01
+              MO Center= -8.5D-01, -5.4D-03, -3.2D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.277278   1 C  pz                9      0.221528   1 C  pz        
+    19     -0.192230   3 H  s                44     -0.190548  10 C  pz        
+    20     -0.177548   3 H  s                48     -0.152494  10 C  pz        
+    21      0.151499   4 H  s                38      0.148991   9 H  s         
+    43     -0.148249  10 C  py               49     -0.141106  11 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.702239D-01
+              MO Center= -3.1D-01, -5.5D-01,  2.8D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.209870   1 C  py               23     -0.196428   5 H  s         
+    27     -0.193091   6 C  px               24     -0.183955   5 H  s         
+     8      0.170691   1 C  py                3     -0.166090   1 C  px        
+    42      0.147016  10 C  px                5     -0.143209   1 C  pz        
+    36     -0.142921   8 H  s                37     -0.142053   8 H  s         
+
+ Vector   14  Occ=2.000000D+00  E=-3.598828D-01
+              MO Center=  2.1D-01,  5.3D-01, -2.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.269799  10 C  px               12     -0.232138   2 C  px        
+    46      0.225014  10 C  px               51      0.182055  12 H  s         
+    52      0.180771  12 H  s                 3      0.178319   1 C  px        
+    27      0.158746   6 C  px               16     -0.144128   2 C  px        
+    50     -0.143821  11 H  s                 7      0.137186   1 C  px        
+
+ Vector   15  Occ=2.000000D+00  E=-3.333600D-01
+              MO Center=  3.0D-01, -2.0D-01,  1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.253578   2 C  py               43     -0.217203  10 C  py        
+    17      0.175713   2 C  py                3     -0.173787   1 C  px        
+    44      0.169901  10 C  pz               47     -0.166629  10 C  py        
+    35      0.165273   7 H  s                 4     -0.158975   1 C  py        
+    28     -0.153668   6 C  py               34      0.149343   7 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.408078D-01
+              MO Center=  6.0D-01, -3.7D-01,  2.9D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.329262   6 C  pz               29      0.303118   6 C  pz        
+    18      0.282069   2 C  pz               14      0.272876   2 C  pz        
+    32      0.184418   6 C  py               28      0.173669   6 C  py        
+    13      0.136641   2 C  py               17      0.135860   2 C  py        
+    39      0.133018   9 H  s                20      0.127707   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.749873D-02
+              MO Center=  5.1D-01, -3.6D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.551426   6 C  pz               18      0.536765   2 C  pz        
+    20      0.339292   3 H  s                14      0.326780   2 C  pz        
+    32     -0.319698   6 C  py               17      0.297487   2 C  py        
+    29     -0.290128   6 C  pz               39      0.291175   9 H  s         
+    22     -0.213000   4 H  s                50     -0.200855  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.182136D-01
+              MO Center= -2.3D-01,  6.6D-02, -1.5D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.241107   1 C  s                45      1.220304  10 C  s         
+    22     -0.666329   4 H  s                39     -0.651953   9 H  s         
+    52     -0.647240  12 H  s                24     -0.639177   5 H  s         
+    30      0.639503   6 C  s                50     -0.641197  11 H  s         
+    20     -0.629494   3 H  s                37     -0.534862   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.555496D-01
+              MO Center= -3.9D-02,  2.0D-01, -1.2D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.862495  12 H  s                46     -0.798893  10 C  px        
+    24      0.777900   5 H  s                50     -0.678514  11 H  s         
+    39     -0.654083   9 H  s                22     -0.600214   4 H  s         
+    37      0.564681   8 H  s                 8      0.481967   1 C  py        
+    20     -0.478854   3 H  s                30     -0.442719   6 C  s         
+
+ Vector   20  Occ=0.000000D+00  E= 1.684326D-01
+              MO Center=  5.2D-01, -5.5D-01,  4.5D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.027970   7 H  s                37     -0.911537   8 H  s         
+    24      0.705208   5 H  s                32      0.680287   6 C  py        
+     8      0.609916   1 C  py               52     -0.470580  12 H  s         
+    22     -0.408945   4 H  s                50      0.399801  11 H  s         
+     6      0.389435   1 C  s                46      0.386850  10 C  px        
+
+ Vector   21  Occ=0.000000D+00  E= 1.833653D-01
+              MO Center= -7.2D-01,  9.1D-02, -3.0D-01, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.777170   1 C  s                45     -1.546145  10 C  s         
+    20     -0.846132   3 H  s                22     -0.837746   4 H  s         
+    39      0.792956   9 H  s                24     -0.760898   5 H  s         
+    50      0.711245  11 H  s                52      0.698930  12 H  s         
+     7     -0.302026   1 C  px               47     -0.234569  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.902608D-01
+              MO Center=  9.6D-02, -8.8D-02, -2.1D-01, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.116641   6 C  s                39      0.886104   9 H  s         
+    37     -0.731315   8 H  s                20      0.677372   3 H  s         
+    35     -0.666990   7 H  s                50     -0.665503  11 H  s         
+    22     -0.643745   4 H  s                45     -0.609405  10 C  s         
+    48      0.590893  10 C  pz                8      0.517639   1 C  py        
+
+ Vector   23  Occ=0.000000D+00  E= 1.997206D-01
+              MO Center=  2.0D-01, -2.1D-01,  2.8D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.434556   6 C  s                35     -0.881905   7 H  s         
+    45     -0.781887  10 C  s                37     -0.772075   8 H  s         
+    22      0.731716   4 H  s                 9     -0.684165   1 C  pz        
+    20     -0.656997   3 H  s                52      0.628997  12 H  s         
+    50      0.621759  11 H  s                 6     -0.529908   1 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.074896D-01
+              MO Center= -8.2D-01,  3.0D-01, -5.4D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.059698   3 H  s                39     -1.027579   9 H  s         
+    50      1.005257  11 H  s                22     -0.842974   4 H  s         
+     9      0.832737   1 C  pz               48     -0.806470  10 C  pz        
+    47     -0.527067  10 C  py                8      0.330768   1 C  py        
+    45     -0.267159  10 C  s                52      0.259189  12 H  s         
+
+ Vector   25  Occ=0.000000D+00  E= 2.354329D-01
+              MO Center=  2.1D-01, -1.8D-01,  2.3D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.064362   5 H  s                52     -1.013918  12 H  s         
+    35     -0.818222   7 H  s                46      0.820674  10 C  px        
+    37      0.692102   8 H  s                 8      0.677350   1 C  py        
+    22     -0.606898   4 H  s                45      0.575193  10 C  s         
+    50      0.568772  11 H  s                32     -0.479821   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.550576D-01
+              MO Center= -2.5D-01, -3.4D-02, -1.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.866194   2 C  s                 6     -1.106487   1 C  s         
+    45     -1.081727  10 C  s                 7     -0.997008   1 C  px        
+    47      0.975327  10 C  py               30     -0.735715   6 C  s         
+    16     -0.606373   2 C  px                8     -0.534150   1 C  py        
+    48     -0.376321  10 C  pz               46      0.366329  10 C  px        
+
+ Vector   27  Occ=0.000000D+00  E= 3.452454D-01
+              MO Center=  2.9D-01, -1.4D-01,  1.0D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.788575   2 C  py               16      1.349616   2 C  px        
+     7      1.275614   1 C  px               32     -1.213401   6 C  py        
+    45     -1.209783  10 C  s                37      1.151725   8 H  s         
+    47      1.137933  10 C  py                6      1.122278   1 C  s         
+    35     -1.097095   7 H  s                18     -0.769378   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.331796D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.921421   6 C  s                16     -2.590908   2 C  px        
+    31     -2.433503   6 C  px               15     -2.326859   2 C  s         
+    17      1.272586   2 C  py               32      1.167517   6 C  py        
+    18     -1.152675   2 C  pz               33     -0.985405   6 C  pz        
+     8     -0.852339   1 C  py               46      0.816174  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.503982D-01
+              MO Center= -4.0D-01,  9.6D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.587550  10 C  px                8      0.570486   1 C  py        
+    42      0.460091  10 C  px                4     -0.452686   1 C  py        
+     9     -0.370044   1 C  pz               23      0.365681   5 H  s         
+    51      0.355026  12 H  s                47     -0.347318  10 C  py        
+    15     -0.306311   2 C  s                27     -0.302605   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.899343D-01
+              MO Center= -3.7D-01, -5.6D-01,  1.7D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.072356   1 C  px                3     -0.703877   1 C  px        
+    16      0.635314   2 C  px               32     -0.562880   6 C  py        
+    46     -0.448219  10 C  px               31     -0.410950   6 C  px        
+     6      0.359289   1 C  s                48     -0.351642  10 C  pz        
+    27      0.320076   6 C  px               15     -0.298216   2 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.049647D-01
+              MO Center=  4.0D-01, -4.8D-02,  3.9D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.822792  10 C  py               29     -0.604882   6 C  pz        
+     9      0.569998   1 C  pz               33      0.552271   6 C  pz        
+    43     -0.448215  10 C  py               14     -0.386889   2 C  pz        
+    17      0.382257   2 C  py               16     -0.320091   2 C  px        
+    49     -0.283180  11 H  s                 5     -0.273717   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.175045D-01
+              MO Center=  1.8D-01,  2.2D-01, -3.9D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.706307   2 C  px               47     -0.701292  10 C  py        
+    48      0.652837  10 C  pz                8      0.609525   1 C  py        
+    15     -0.577612   2 C  s                43      0.504851  10 C  py        
+     7      0.491575   1 C  px               44     -0.481232  10 C  pz        
+    30     -0.435095   6 C  s                18      0.415013   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.676135D-01
+              MO Center= -3.0D-01,  1.5D-01, -9.7D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.925690  10 C  pz                9     -0.745219   1 C  pz        
+    47      0.604108  10 C  py               44     -0.583093  10 C  pz        
+     8     -0.578548   1 C  py                5      0.459342   1 C  pz        
+    19     -0.342862   3 H  s                38      0.340809   9 H  s         
+     4      0.319334   1 C  py               21      0.310358   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.155894D-01
+              MO Center=  6.0D-01, -2.4D-01,  3.2D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.694855   6 C  pz               29     -0.613267   6 C  pz        
+    17     -0.567581   2 C  py               32      0.536634   6 C  py        
+    16      0.516138   2 C  px               30     -0.491743   6 C  s         
+    28     -0.476481   6 C  py               48     -0.453509  10 C  pz        
+    14      0.325475   2 C  pz                9     -0.318368   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.427233D-01
+              MO Center=  3.8D-01, -7.2D-02,  1.5D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.815854   2 C  px               17      0.759727   2 C  py        
+    13     -0.643542   2 C  py               47      0.634952  10 C  py        
+    30     -0.543726   6 C  s                 8      0.517804   1 C  py        
+    34      0.474844   7 H  s                48     -0.456416  10 C  pz        
+     9     -0.390775   1 C  pz               51     -0.376832  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.521015D-01
+              MO Center=  9.1D-01, -4.7D-01,  4.7D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.648054   1 C  px               36     -0.645199   8 H  s         
+    12     -0.586013   2 C  px               31      0.491866   6 C  px        
+    17      0.470895   2 C  py               30      0.464555   6 C  s         
+    16      0.455975   2 C  px               34     -0.436436   7 H  s         
+    27     -0.411892   6 C  px               46      0.347132  10 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.822387D-01
+              MO Center= -9.8D-02, -3.1D-01,  2.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.542999   2 C  pz               16      1.023619   2 C  px        
+     9     -1.016527   1 C  pz               30     -0.960506   6 C  s         
+    45      0.742665  10 C  s                46     -0.710531  10 C  px        
+    14     -0.626805   2 C  pz                6      0.577420   1 C  s         
+    17     -0.537975   2 C  py                7     -0.485368   1 C  px        
+
+ Vector   38  Occ=0.000000D+00  E= 9.328704D-01
+              MO Center= -1.8D-01, -2.8D-02, -8.0D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.194280   1 C  py               16      1.176445   2 C  px        
+    17     -1.096660   2 C  py               48      0.996169  10 C  pz        
+    30     -0.878425   6 C  s                46     -0.825488  10 C  px        
+     9      0.728733   1 C  pz               22     -0.710108   4 H  s         
+    47      0.712951  10 C  py               50     -0.702845  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.758833D-01
+              MO Center= -6.5D-01,  2.7D-02, -3.1D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.920344   2 C  px               30     -0.810983   6 C  s         
+    18      0.683515   2 C  pz               20     -0.548968   3 H  s         
+     9     -0.534229   1 C  pz               19      0.533274   3 H  s         
+     8      0.516311   1 C  py               17     -0.492033   2 C  py        
+    38      0.484787   9 H  s                21      0.475313   4 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.934411D-01
+              MO Center=  1.9D-01,  8.1D-02, -7.4D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.425031  10 C  px               17     -1.021445   2 C  py        
+    16     -0.921036   2 C  px               52     -0.894102  12 H  s         
+     6     -0.778934   1 C  s                 8      0.769352   1 C  py        
+     9     -0.773189   1 C  pz               24      0.707787   5 H  s         
+    37     -0.696000   8 H  s                42     -0.682442  10 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.042092D+00
+              MO Center= -6.2D-01, -3.3D-02, -2.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.827758   3 H  s                18      0.698448   2 C  pz        
+    19     -0.636086   3 H  s                50     -0.532264  11 H  s         
+    39      0.529088   9 H  s                21      0.516922   4 H  s         
+    37     -0.515123   8 H  s                22     -0.487102   4 H  s         
+    49      0.487105  11 H  s                31      0.474001   6 C  px        
+
+ Vector   42  Occ=0.000000D+00  E= 1.055994D+00
+              MO Center=  6.6D-01, -4.6D-01,  4.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.389855   6 C  py               35      1.234064   7 H  s         
+    37     -1.231368   8 H  s                31      0.889808   6 C  px        
+    46     -0.789286  10 C  px               22      0.757787   4 H  s         
+    28     -0.685981   6 C  py                8     -0.594806   1 C  py        
+    52      0.549319  12 H  s                33     -0.546374   6 C  pz        
+
+ Vector   43  Occ=0.000000D+00  E= 1.083788D+00
+              MO Center= -5.1D-01,  3.7D-01, -7.7D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.131941   9 H  s                20     -0.913112   3 H  s         
+    50     -0.759536  11 H  s                38     -0.741302   9 H  s         
+    22      0.696604   4 H  s                19      0.543889   3 H  s         
+    48      0.494919  10 C  pz                9     -0.464339   1 C  pz        
+    49      0.446946  11 H  s                44     -0.426263  10 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.088153D+00
+              MO Center= -4.3D-01, -2.3D-01,  1.9D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.823184   5 H  s                24     -0.623644   5 H  s         
+    32     -0.592617   6 C  py               51     -0.584474  12 H  s         
+    46      0.510158  10 C  px               31     -0.491898   6 C  px        
+    49      0.470210  11 H  s                21     -0.460833   4 H  s         
+    22      0.439108   4 H  s                17     -0.424127   2 C  py        
+
+ Vector   45  Occ=0.000000D+00  E= 1.115644D+00
+              MO Center=  1.4D-01, -1.8D-01,  1.2D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.019275   5 H  s                51     -0.756507  12 H  s         
+    52      0.757541  12 H  s                23     -0.714495   5 H  s         
+    35     -0.618904   7 H  s                30      0.544225   6 C  s         
+    37     -0.528491   8 H  s                 6     -0.499568   1 C  s         
+    31      0.499362   6 C  px               16     -0.372239   2 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.147072D+00
+              MO Center= -1.5D-01,  4.9D-01, -3.8D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.022368  10 C  py               52     -0.959666  12 H  s         
+    17      0.682027   2 C  py                6     -0.610963   1 C  s         
+    24      0.605783   5 H  s                46      0.596596  10 C  px        
+    50     -0.595430  11 H  s                16     -0.577470   2 C  px        
+    31     -0.539545   6 C  px                8      0.533151   1 C  py        
+
+ Vector   47  Occ=0.000000D+00  E= 1.164086D+00
+              MO Center=  1.2D-02, -2.9D-01,  2.2D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.623703   2 C  px               30     -1.590334   6 C  s         
+    31      1.383550   6 C  px               17     -1.292598   2 C  py        
+    18      1.147759   2 C  pz               45      0.854265  10 C  s         
+     8      0.772394   1 C  py               35     -0.727151   7 H  s         
+    15      0.641662   2 C  s                12     -0.637430   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.428852D+00
+              MO Center=  5.0D-01, -3.4D-01,  2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.331736   6 C  s                26     -1.261758   6 C  s         
+    11     -0.927019   2 C  s                15      0.881662   2 C  s         
+    16     -0.845915   2 C  px               37     -0.627817   8 H  s         
+    35     -0.600323   7 H  s                 2     -0.548779   1 C  s         
+    45      0.545366  10 C  s                41     -0.529111  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.516799D+00
+              MO Center=  6.6D-01, -4.5D-01,  3.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.089198   2 C  py               32     -2.266810   6 C  py        
+    16      2.239526   2 C  px               45     -1.596066  10 C  s         
+    31     -1.443130   6 C  px               18     -1.342296   2 C  pz        
+     6      1.304128   1 C  s                33      1.038740   6 C  pz        
+     7      0.824366   1 C  px               35     -0.821773   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.752606D+00
+              MO Center=  4.3D-01, -2.5D-01,  1.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.630890   6 C  s                 6     -2.186813   1 C  s         
+    16     -1.827626   2 C  px               45     -1.767338  10 C  s         
+    15     -1.648594   2 C  s                26     -1.284783   6 C  s         
+     2      0.983186   1 C  s                41      0.970878  10 C  s         
+    31     -0.833034   6 C  px               32      0.729513   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.904362D+00
+              MO Center=  1.3D-01, -7.5D-03,  3.6D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.095437   2 C  s                45     -2.927651  10 C  s         
+    30     -2.378318   6 C  s                 6     -2.268582   1 C  s         
+    11     -1.650816   2 C  s                41      1.036518  10 C  s         
+     2      0.791298   1 C  s                31      0.643489   6 C  px        
+    47      0.559605  10 C  py                7     -0.549765   1 C  px        
+
+ Vector   52  Occ=0.000000D+00  E= 2.043915D+00
+              MO Center= -5.8D-01,  8.5D-02, -1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.252500   1 C  s                45     -3.852734  10 C  s         
+    17      2.184434   2 C  py               16      1.648746   2 C  px        
+     2     -1.553390   1 C  s                41      1.441496  10 C  s         
+    18     -0.875400   2 C  pz                7      0.794847   1 C  px        
+    32     -0.797853   6 C  py               47      0.761747  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16205350 y =  -0.23529333 z =   0.10897414
+
+ moments of inertia (a.u.)
+ ------------------
+         209.402030887715         -23.090057073929         -22.112203066192
+         -23.090057073929         248.463036865231          74.747910403807
+         -22.112203066192          74.747910403807         340.433408029569
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.159785     -2.113833     -2.113833      4.067880
+     1   0 1 0      0.046041      3.576705      3.576705     -7.107370
+     1   0 0 1     -0.112597     -1.415246     -1.415246      2.717895
+
+     2   2 0 0    -19.122623    -71.360237    -71.360237    123.597852
+     2   1 1 0      0.365905     -7.135513     -7.135513     14.636930
+     2   1 0 1      0.062365     -6.722328     -6.722328     13.507022
+     2   0 2 0    -19.444611    -60.150171    -60.150171    100.855731
+     2   0 1 1     -0.573801     23.489324     23.489324    -47.552450
+     2   0 0 2    -20.491700    -30.806502    -30.806502     41.121305
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.260912  -1.549975   0.360911   -0.000079   0.000806  -0.002052
+   2 C       0.303978  -0.282459   0.272272   -0.000747   0.001309  -0.001014
+   3 H      -2.892727  -2.080591  -1.550732   -0.002045  -0.001072  -0.001072
+   4 H      -3.693085  -0.264599   1.131962    0.000001   0.000152  -0.001209
+   5 H      -2.190993  -3.257393   1.515358    0.001453   0.001678  -0.001244
+   6 C       2.419022  -1.313626   1.151104   -0.000216   0.000327  -0.005394
+   7 H       2.402007  -3.085279   2.164908   -0.002273   0.004129  -0.000665
+   8 H       4.216742  -0.356179   0.906773   -0.001079   0.001683  -0.002360
+   9 H       0.020034   1.474395  -3.150060    0.005187  -0.014601   0.006365
+  10 C       0.375371   2.133441  -1.218155   -0.000745   0.001609   0.002019
+  11 H      -1.046794   3.489939  -0.542882    0.001113   0.002649   0.006732
+  12 H       2.227949   3.048050  -1.154225   -0.000571   0.001329  -0.000105
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   2 energy=       -156.369475
+ string: running bead                     3
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:    104.3
+   Time prior to 1st pass:    104.3
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3714684610 -2.76D+02  1.18D-04  2.86D-05   104.4
+ d= 0,ls=0.0,diis     2   -156.3714741224 -5.66D-06  3.94D-05  1.75D-06   104.4
+ d= 0,ls=0.0,diis     3   -156.3714739877  1.35D-07  2.62D-05  2.97D-06   104.4
+ d= 0,ls=0.0,diis     4   -156.3714743674 -3.80D-07  4.63D-06  1.12D-07   104.5
+
+
+         Total DFT energy =     -156.371474367370
+      One electron energy =     -445.400925848154
+           Coulomb energy =      193.973037322678
+    Exchange-Corr. energy =      -24.599734541422
+ Nuclear repulsion energy =      119.656148699528
+
+ Numeric. integr. density =       31.999992403178
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012804D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.4D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985436   2 C  s                11      0.110125   2 C  s         
+    15     -0.095770   2 C  s                30      0.033362   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011357D+01
+              MO Center= -1.2D+00, -8.0D-01,  1.8D-01, r^2= 1.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.980433   1 C  s                 2      0.112155   1 C  s         
+    40     -0.105815  10 C  s                 6     -0.095074   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011110D+01
+              MO Center=  1.8D-01,  1.1D+00, -6.4D-01, r^2= 1.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.980327  10 C  s                41      0.111721  10 C  s         
+     1      0.104551   1 C  s                45     -0.093116  10 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009986D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.2D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985135   6 C  s                26      0.106541   6 C  s         
+    30     -0.081410   6 C  s                15      0.025505   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.054083D-01
+              MO Center=  1.2D-01, -1.2D-01,  5.6D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.332972   2 C  s                45      0.243915  10 C  s         
+     6      0.233610   1 C  s                30      0.196330   6 C  s         
+    11      0.171482   2 C  s                10     -0.162370   2 C  s         
+    26      0.112684   6 C  s                25     -0.102025   6 C  s         
+    40     -0.102288  10 C  s                41      0.101506  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.906924D-01
+              MO Center= -5.5D-01, -5.5D-02, -1.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.501566   1 C  s                45     -0.416926  10 C  s         
+     1     -0.164233   1 C  s                 2      0.155328   1 C  s         
+    40      0.136128  10 C  s                41     -0.128016  10 C  s         
+    13     -0.100688   2 C  py               23      0.099722   5 H  s         
+    12     -0.098141   2 C  px               19      0.092904   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.788222D-01
+              MO Center=  4.9D-01, -1.3D-01,  1.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.415083   6 C  s                45     -0.348313  10 C  s         
+     6     -0.224457   1 C  s                26      0.172362   6 C  s         
+    25     -0.163755   6 C  s                12      0.153015   2 C  px        
+    40      0.113476  10 C  s                41     -0.108621  10 C  s         
+    34      0.096802   7 H  s                13     -0.093868   2 C  py        
+
+ Vector    8  Occ=2.000000D+00  E=-5.193207D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.467924   2 C  s                30     -0.281364   6 C  s         
+    45     -0.192898  10 C  s                 6     -0.186817   1 C  s         
+    27     -0.179003   6 C  px                3      0.144225   1 C  px        
+    43     -0.141556  10 C  py               11      0.138271   2 C  s         
+    10     -0.134419   2 C  s                34     -0.124912   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.520811D-01
+              MO Center=  4.6D-01, -3.0D-01,  2.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.228284   6 C  py                3     -0.170210   1 C  px        
+    34     -0.158797   7 H  s                32      0.145223   6 C  py        
+    13      0.144449   2 C  py               12      0.137460   2 C  px        
+    36      0.132539   8 H  s                42      0.129011  10 C  px        
+    35     -0.126717   7 H  s                27      0.116794   6 C  px        
+
+ Vector   10  Occ=2.000000D+00  E=-4.440643D-01
+              MO Center=  1.7D-01, -1.8D-01,  1.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      0.198076   6 C  px                4      0.194981   1 C  py        
+    42     -0.177193  10 C  px               12     -0.174628   2 C  px        
+    23     -0.153477   5 H  s                51     -0.147035  12 H  s         
+     8      0.139451   1 C  py               30      0.132071   6 C  s         
+    43     -0.131719  10 C  py               46     -0.130496  10 C  px        
+
+ Vector   11  Occ=2.000000D+00  E=-4.330282D-01
+              MO Center= -4.8D-01,  2.5D-01, -3.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.222206  10 C  pz                5      0.186427   1 C  pz        
+    48      0.162216  10 C  pz               38     -0.159498   9 H  s         
+    39     -0.144045   9 H  s                 9      0.136544   1 C  pz        
+     4      0.134649   1 C  py               43      0.134635  10 C  py        
+    49      0.129606  11 H  s                14      0.128274   2 C  pz        
+
+ Vector   12  Occ=2.000000D+00  E=-3.857678D-01
+              MO Center= -7.9D-01,  9.3D-02, -3.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.263828   1 C  pz                9      0.211113   1 C  pz        
+    44     -0.207065  10 C  pz               19     -0.183652   3 H  s         
+    20     -0.168895   3 H  s                48     -0.165149  10 C  pz        
+    38      0.160362   9 H  s                43     -0.153302  10 C  py        
+    21      0.150896   4 H  s                49     -0.143468  11 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.697590D-01
+              MO Center= -2.6D-01, -4.7D-01,  2.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.210416   1 C  py               23     -0.195131   5 H  s         
+    24     -0.183668   5 H  s                27     -0.176902   6 C  px        
+    42      0.171566  10 C  px                8      0.169948   1 C  py        
+     3     -0.148672   1 C  px                5     -0.144917   1 C  pz        
+    36     -0.139777   8 H  s                37     -0.136614   8 H  s         
+
+ Vector   14  Occ=2.000000D+00  E=-3.627836D-01
+              MO Center=  1.9D-01,  4.3D-01, -2.0D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42     -0.254021  10 C  px               12      0.232229   2 C  px        
+    46     -0.212546  10 C  px                3     -0.180700   1 C  px        
+    27     -0.169975   6 C  px               51     -0.166571  12 H  s         
+    52     -0.162154  12 H  s                16      0.145126   2 C  px        
+    50      0.143475  11 H  s                 7     -0.138731   1 C  px        
+
+ Vector   15  Occ=2.000000D+00  E=-3.340473D-01
+              MO Center=  2.9D-01, -2.1D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.243299   2 C  py               43     -0.216470  10 C  py        
+     3     -0.185522   1 C  px               17      0.167529   2 C  py        
+    47     -0.166993  10 C  py                4     -0.159636   1 C  py        
+    35      0.159837   7 H  s                44      0.155733  10 C  pz        
+    28     -0.150789   6 C  py               37     -0.146386   8 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.411207D-01
+              MO Center=  6.0D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.331517   6 C  pz               29      0.305240   6 C  pz        
+    18      0.277392   2 C  pz               14      0.268260   2 C  pz        
+    32      0.180100   6 C  py               28      0.168972   6 C  py        
+    13      0.145250   2 C  py               17      0.142617   2 C  py        
+    39      0.132345   9 H  s                20      0.128198   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.647244D-02
+              MO Center=  5.2D-01, -3.5D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.554695   6 C  pz               18      0.527411   2 C  pz        
+    14      0.323875   2 C  pz               20      0.324713   3 H  s         
+    32     -0.311366   6 C  py               17      0.304127   2 C  py        
+    39      0.299620   9 H  s                29     -0.292999   6 C  pz        
+    22     -0.217648   4 H  s                50     -0.203088  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.190714D-01
+              MO Center= -2.2D-01,  5.1D-02, -1.3D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.252677   1 C  s                45      1.216693  10 C  s         
+    52     -0.670199  12 H  s                22     -0.663576   4 H  s         
+    24     -0.658379   5 H  s                30      0.645767   6 C  s         
+    50     -0.637318  11 H  s                20     -0.626583   3 H  s         
+    39     -0.625661   9 H  s                37     -0.542890   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.572380D-01
+              MO Center= -9.7D-02,  2.0D-01, -1.3D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.861450  12 H  s                46     -0.800402  10 C  px        
+    24      0.748107   5 H  s                50     -0.685737  11 H  s         
+    22     -0.662208   4 H  s                39     -0.633614   9 H  s         
+    37      0.566624   8 H  s                20     -0.523580   3 H  s         
+     8      0.489541   1 C  py                7     -0.440293   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.680043D-01
+              MO Center=  5.0D-01, -5.5D-01,  4.3D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.034973   7 H  s                37     -0.894586   8 H  s         
+    32      0.679232   6 C  py               24      0.664898   5 H  s         
+     8      0.581785   1 C  py                6      0.457149   1 C  s         
+    45     -0.449127  10 C  s                52     -0.439663  12 H  s         
+    22     -0.417352   4 H  s                50      0.413698  11 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.836404D-01
+              MO Center= -6.6D-01,  7.4D-02, -3.2D-01, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.738486   1 C  s                45     -1.576125  10 C  s         
+    20     -0.831350   3 H  s                24     -0.833786   5 H  s         
+    39      0.813353   9 H  s                22     -0.747504   4 H  s         
+    50      0.719303  11 H  s                52      0.710095  12 H  s         
+     7     -0.280154   1 C  px               47     -0.248964  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.902057D-01
+              MO Center=  3.2D-01, -1.9D-01, -1.2D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.271171   6 C  s                39      0.836067   9 H  s         
+    37     -0.815875   8 H  s                35     -0.761596   7 H  s         
+    45     -0.720729  10 C  s                20      0.617620   3 H  s         
+    22     -0.575330   4 H  s                50     -0.546811  11 H  s         
+    52      0.532529  12 H  s                48      0.519425  10 C  pz        
+
+ Vector   23  Occ=0.000000D+00  E= 2.002686D-01
+              MO Center= -1.1D-01, -2.6D-01,  2.1D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.292045   6 C  s                22      0.828719   4 H  s         
+    35     -0.808164   7 H  s                20     -0.801897   3 H  s         
+     9     -0.793562   1 C  pz               37     -0.665526   8 H  s         
+    45     -0.642014  10 C  s                50      0.620795  11 H  s         
+    52      0.521980  12 H  s                48     -0.515254  10 C  pz        
+
+ Vector   24  Occ=0.000000D+00  E= 2.061727D-01
+              MO Center= -7.5D-01,  4.3D-01, -5.5D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.066038  11 H  s                39     -1.049367   9 H  s         
+    20      0.967267   3 H  s                22     -0.828788   4 H  s         
+    48     -0.826828  10 C  pz                9      0.754784   1 C  pz        
+    47     -0.568057  10 C  py                8      0.350386   1 C  py        
+    52      0.260283  12 H  s                45     -0.257122  10 C  s         
+
+ Vector   25  Occ=0.000000D+00  E= 2.354866D-01
+              MO Center=  2.3D-01, -1.2D-01,  1.8D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.046190  12 H  s                24      1.032863   5 H  s         
+    46      0.841202  10 C  px               35     -0.776115   7 H  s         
+    37      0.724855   8 H  s                 8      0.664687   1 C  py        
+    22     -0.608028   4 H  s                50      0.557945  11 H  s         
+    45      0.503711  10 C  s                32     -0.480221   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.533358D-01
+              MO Center= -2.4D-01, -2.4D-02, -9.7D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.868828   2 C  s                 6     -1.119124   1 C  s         
+    45     -1.068896  10 C  s                 7     -0.986697   1 C  px        
+    47      0.949890  10 C  py               30     -0.731467   6 C  s         
+    16     -0.602198   2 C  px                8     -0.537278   1 C  py        
+    48     -0.423698  10 C  pz               18     -0.362548   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.458474D-01
+              MO Center=  2.8D-01, -1.5D-01,  1.0D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.797310   2 C  py               16      1.320945   2 C  px        
+     7      1.287440   1 C  px               32     -1.191524   6 C  py        
+    45     -1.171628  10 C  s                37      1.142403   8 H  s         
+    47      1.132818  10 C  py                6      1.117483   1 C  s         
+    35     -1.090972   7 H  s                18     -0.783968   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.332902D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.905396   6 C  s                16     -2.596568   2 C  px        
+    31     -2.420934   6 C  px               15     -2.320900   2 C  s         
+    17      1.242597   2 C  py               32      1.178369   6 C  py        
+    18     -1.169715   2 C  pz               33     -1.010797   6 C  pz        
+     8     -0.854405   1 C  py               46      0.816889  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.503844D-01
+              MO Center= -3.9D-01,  8.0D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.588956  10 C  px                8      0.561680   1 C  py        
+    42      0.455923  10 C  px                4     -0.446446   1 C  py        
+     9     -0.373304   1 C  pz               23      0.369352   5 H  s         
+    51      0.353755  12 H  s                47     -0.321995  10 C  py        
+    27     -0.311777   6 C  px               15     -0.286944   2 C  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.905417D-01
+              MO Center= -3.3D-01, -5.2D-01,  1.5D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.064329   1 C  px                3     -0.694196   1 C  px        
+    16      0.590192   2 C  px               32     -0.588021   6 C  py        
+    46     -0.456343  10 C  px               31     -0.412084   6 C  px        
+    48     -0.361597  10 C  pz                6      0.340099   1 C  s         
+    27      0.303251   6 C  px               47      0.303201  10 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.023514D-01
+              MO Center=  3.8D-01, -5.6D-02,  3.6D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.787352  10 C  py               29     -0.595493   6 C  pz        
+     9      0.564156   1 C  pz               33      0.531131   6 C  pz        
+    43     -0.439332  10 C  py               14     -0.394968   2 C  pz        
+    17      0.355344   2 C  py               16     -0.345578   2 C  px        
+    49     -0.283295  11 H  s                 5     -0.265896   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.156367D-01
+              MO Center=  1.7D-01,  2.2D-01, -4.5D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.722234  10 C  py               16      0.712079   2 C  px        
+    48      0.668449  10 C  pz               15     -0.612364   2 C  s         
+     8      0.605548   1 C  py               43      0.507909  10 C  py        
+     7      0.501368   1 C  px               44     -0.474708  10 C  pz        
+    30     -0.438347   6 C  s                18      0.429433   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.678449D-01
+              MO Center= -3.5D-01,  1.3D-01, -8.9D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.910252  10 C  pz                9     -0.798729   1 C  pz        
+     8     -0.573110   1 C  py               44     -0.565045  10 C  pz        
+    47      0.549222  10 C  py                5      0.481137   1 C  pz        
+    19     -0.346496   3 H  s                38      0.340905   9 H  s         
+     4      0.331838   1 C  py               21      0.307814   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.135959D-01
+              MO Center=  6.5D-01, -3.0D-01,  3.6D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.758587   6 C  pz               29     -0.668557   6 C  pz        
+    32      0.513650   6 C  py               17     -0.483773   2 C  py        
+    28     -0.455443   6 C  py               16      0.414102   2 C  px        
+    48     -0.391074  10 C  pz               30     -0.363718   6 C  s         
+    14      0.339447   2 C  pz                9     -0.279874   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.428053D-01
+              MO Center=  2.9D-01, -1.4D-01,  1.4D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.878571   2 C  py               16      0.717586   2 C  px        
+    47      0.701009  10 C  py               13     -0.643190   2 C  py        
+     8      0.512000   1 C  py               48     -0.508219  10 C  pz        
+    34      0.476748   7 H  s                 7      0.473956   1 C  px        
+    30     -0.384573   6 C  s                51     -0.362320  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.510234D-01
+              MO Center=  9.7D-01, -5.3D-01,  5.0D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.652832   8 H  s                 7      0.640750   1 C  px        
+    12     -0.557028   2 C  px               31      0.532992   6 C  px        
+    30      0.515559   6 C  s                34     -0.469385   7 H  s         
+    27     -0.435989   6 C  px               17      0.430160   2 C  py        
+    16      0.376153   2 C  px               46      0.370649  10 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.880705D-01
+              MO Center= -8.2D-02, -1.7D-01,  1.3D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.523038   2 C  pz               16      1.219673   2 C  px        
+    30     -1.087792   6 C  s                 9     -1.054798   1 C  pz        
+    46     -0.775764  10 C  px               45      0.746004  10 C  s         
+     6      0.645837   1 C  s                14     -0.587225   2 C  pz        
+    48     -0.496350  10 C  pz               20     -0.478138   3 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.340847D-01
+              MO Center= -1.7D-01, -2.2D-02, -8.5D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.185649   2 C  px                8      1.179004   1 C  py        
+    17     -1.064961   2 C  py               48      0.969434  10 C  pz        
+    30     -0.868825   6 C  s                46     -0.856235  10 C  px        
+     9      0.745908   1 C  pz               22     -0.713597   4 H  s         
+    50     -0.703249  11 H  s                47      0.698462  10 C  py        
+
+ Vector   39  Occ=0.000000D+00  E= 9.743598D-01
+              MO Center= -6.1D-01,  8.8D-02, -3.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.951056   2 C  px               30     -0.797501   6 C  s         
+    18      0.623053   2 C  pz               19      0.520964   3 H  s         
+    38      0.496148   9 H  s                 8      0.480976   1 C  py        
+    20     -0.480200   3 H  s                21      0.480282   4 H  s         
+    17     -0.468783   2 C  py               46     -0.460500  10 C  px        
+
+ Vector   40  Occ=0.000000D+00  E= 9.944103D-01
+              MO Center=  1.6D-01, -2.4D-03, -4.2D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.382734  10 C  px               17     -1.036634   2 C  py        
+    16     -0.866998   2 C  px               52     -0.858167  12 H  s         
+     8      0.817757   1 C  py                9     -0.778327   1 C  pz        
+     6     -0.755178   1 C  s                24      0.741982   5 H  s         
+    37     -0.699353   8 H  s                35      0.673636   7 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042027D+00
+              MO Center= -6.2D-01,  3.9D-02, -3.2D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.794651   3 H  s                18      0.699913   2 C  pz        
+    19     -0.620618   3 H  s                39      0.574888   9 H  s         
+    50     -0.562167  11 H  s                21      0.514731   4 H  s         
+    38     -0.508865   9 H  s                49      0.500145  11 H  s         
+    22     -0.492864   4 H  s                37     -0.458380   8 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.054966D+00
+              MO Center=  7.1D-01, -4.8D-01,  4.7D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.408775   6 C  py               35      1.257707   7 H  s         
+    37     -1.233877   8 H  s                31      0.878015   6 C  px        
+    46     -0.778930  10 C  px               22      0.723635   4 H  s         
+    28     -0.697872   6 C  py                8     -0.582686   1 C  py        
+    33     -0.555619   6 C  pz               52      0.544942  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.080802D+00
+              MO Center= -6.9D-01,  3.5D-01, -7.4D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.104787   9 H  s                20     -0.963727   3 H  s         
+    50     -0.837507  11 H  s                22      0.771014   4 H  s         
+    38     -0.711677   9 H  s                19      0.571563   3 H  s         
+     9     -0.529912   1 C  pz               48      0.521828  10 C  pz        
+    49      0.500310  11 H  s                21     -0.443103   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.089182D+00
+              MO Center= -3.3D-01, -3.2D-01,  2.0D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.857193   5 H  s                24     -0.663443   5 H  s         
+    51     -0.623217  12 H  s                32     -0.604552   6 C  py        
+    46      0.501883  10 C  px               31     -0.495334   6 C  px        
+    17     -0.482334   2 C  py                7     -0.411193   1 C  px        
+    16     -0.409111   2 C  px               49      0.401196  11 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.114274D+00
+              MO Center=  3.4D-01, -5.2D-02,  8.3D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.938165   5 H  s                52      0.871817  12 H  s         
+    51     -0.809634  12 H  s                23     -0.671085   5 H  s         
+    35     -0.628954   7 H  s                37     -0.598826   8 H  s         
+    31      0.579360   6 C  px               30      0.476730   6 C  s         
+     6     -0.451043   1 C  s                27     -0.385862   6 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.148170D+00
+              MO Center= -4.9D-01,  4.3D-01, -4.1D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.914153  10 C  py               52     -0.908239  12 H  s         
+    24      0.704235   5 H  s                 8      0.699564   1 C  py        
+    46      0.609999  10 C  px                6     -0.575984   1 C  s         
+    50     -0.572738  11 H  s                49      0.518178  11 H  s         
+    38      0.512064   9 H  s                45      0.491194  10 C  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.165334D+00
+              MO Center=  1.5D-01, -2.5D-01,  2.3D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.711480   2 C  px               30     -1.646946   6 C  s         
+    31      1.427291   6 C  px               17     -1.373647   2 C  py        
+    18      1.243596   2 C  pz               45      0.765312  10 C  s         
+    35     -0.741697   7 H  s                37     -0.690190   8 H  s         
+    15      0.680234   2 C  s                 8      0.665708   1 C  py        
+
+ Vector   48  Occ=0.000000D+00  E= 1.426910D+00
+              MO Center=  4.9D-01, -3.3D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.310564   6 C  s                26     -1.255523   6 C  s         
+    11     -0.927923   2 C  s                15      0.891498   2 C  s         
+    16     -0.828872   2 C  px               37     -0.625137   8 H  s         
+    35     -0.597660   7 H  s                45      0.552107  10 C  s         
+     2     -0.544462   1 C  s                41     -0.539345  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.515699D+00
+              MO Center=  6.5D-01, -4.4D-01,  3.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.088225   2 C  py               32     -2.258193   6 C  py        
+    16      2.231451   2 C  px               45     -1.553121  10 C  s         
+    31     -1.424112   6 C  px               18     -1.337968   2 C  pz        
+     6      1.305256   1 C  s                33      1.021372   6 C  pz        
+     7      0.832214   1 C  px               35     -0.811044   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.749196D+00
+              MO Center=  4.5D-01, -2.5D-01,  1.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.684392   6 C  s                 6     -2.115033   1 C  s         
+    16     -1.827635   2 C  px               45     -1.781552  10 C  s         
+    15     -1.718496   2 C  s                26     -1.296658   6 C  s         
+    41      0.967450  10 C  s                 2      0.957167   1 C  s         
+    31     -0.855896   6 C  px               32      0.696564   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.907885D+00
+              MO Center=  9.4D-02, -3.6D-02,  3.3D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.034083   2 C  s                45     -2.862303  10 C  s         
+     6     -2.425170   1 C  s                30     -2.284507   6 C  s         
+    11     -1.642087   2 C  s                41      1.013346  10 C  s         
+     2      0.848683   1 C  s                31      0.613307   6 C  px        
+     7     -0.574884   1 C  px               47      0.517838  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.039745D+00
+              MO Center= -5.6D-01,  1.1D-01, -2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.186103   1 C  s                45     -3.904673  10 C  s         
+    17      2.182139   2 C  py               16      1.623754   2 C  px        
+     2     -1.539527   1 C  s                41      1.452914  10 C  s         
+    18     -0.910305   2 C  pz               32     -0.826627   6 C  py        
+     7      0.773565   1 C  px               47      0.739329  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16250237 y =  -0.23450456 z =   0.10626255
+
+ moments of inertia (a.u.)
+ ------------------
+         211.090432892170         -22.831412992975         -22.525369418233
+         -22.831412992975         249.689865958048          76.112477679411
+         -22.525369418233          76.112477679411         340.816998853079
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.158613     -2.112762     -2.112762      4.066910
+     1   0 1 0      0.046647      3.547366      3.547366     -7.048084
+     1   0 0 1     -0.121529     -1.359848     -1.359848      2.598167
+
+     2   2 0 0    -19.093146    -71.364664    -71.364664    123.636183
+     2   1 1 0      0.320285     -7.038571     -7.038571     14.397427
+     2   1 0 1      0.091066     -6.841681     -6.841681     13.774428
+     2   0 2 0    -19.410254    -60.330629    -60.330629    101.251004
+     2   0 1 1     -0.666116     23.918060     23.918060    -48.502237
+     2   0 0 2    -20.483835    -31.186472    -31.186472     41.889110
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.258451  -1.550360   0.365399    0.000535   0.000961  -0.001070
+   2 C       0.306968  -0.286117   0.264297   -0.000516   0.000911   0.000851
+   3 H      -2.879883  -2.070030  -1.550960   -0.001047  -0.000451  -0.000829
+   4 H      -3.693867  -0.264619   1.133697   -0.000635   0.000131  -0.001031
+   5 H      -2.203407  -3.263348   1.515620    0.000703   0.000977  -0.000887
+   6 C       2.418635  -1.312347   1.166573   -0.000031   0.000480  -0.002650
+   7 H       2.417272  -3.102710   2.153565   -0.000931   0.002341  -0.001144
+   8 H       4.220875  -0.366559   0.915274   -0.001127   0.001010  -0.002174
+   9 H      -0.005883   1.575853  -3.195418    0.002535  -0.008425   0.003747
+  10 C       0.374698   2.133596  -1.235403    0.000150  -0.000002   0.002553
+  11 H      -1.062813   3.480816  -0.586219    0.000778   0.001223   0.002617
+  12 H       2.223520   3.053877  -1.152581   -0.000414   0.000845   0.000017
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   3 energy=       -156.371474
+ string: running bead                     4
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:    104.7
+   Time prior to 1st pass:    104.7
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3723928643 -2.76D+02  1.26D-04  3.76D-05   104.8
+ d= 0,ls=0.0,diis     2   -156.3723995339 -6.67D-06  5.11D-05  3.12D-06   104.8
+ d= 0,ls=0.0,diis     3   -156.3723996255 -9.15D-08  2.64D-05  2.61D-06   104.8
+ d= 0,ls=0.0,diis     4   -156.3723999518 -3.26D-07  5.82D-06  1.25D-07   104.9
+
+
+         Total DFT energy =     -156.372399951838
+      One electron energy =     -445.029454500436
+           Coulomb energy =      193.783835147400
+    Exchange-Corr. energy =      -24.596137983548
+ Nuclear repulsion energy =      119.469357384746
+
+ Numeric. integr. density =       31.999998106036
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012922D+01
+              MO Center=  1.6D-01, -1.6D-01,  1.3D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985501   2 C  s                11      0.110034   2 C  s         
+    15     -0.095274   2 C  s                30      0.033071   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011310D+01
+              MO Center= -1.1D+00, -7.5D-01,  1.6D-01, r^2= 2.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.967678   1 C  s                40     -0.190548  10 C  s         
+     2      0.110890   1 C  s                 6     -0.094499   1 C  s         
+    45      0.026318  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011174D+01
+              MO Center=  1.5D-01,  1.1D+00, -6.3D-01, r^2= 2.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.967437  10 C  s                 1      0.189362   1 C  s         
+    41      0.109957  10 C  s                45     -0.090827  10 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010061D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.2D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985120   6 C  s                26      0.106483   6 C  s         
+    30     -0.081096   6 C  s                15      0.025208   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.041903D-01
+              MO Center=  1.2D-01, -1.3D-01,  6.0D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.333917   2 C  s                45      0.240323  10 C  s         
+     6      0.238054   1 C  s                30      0.197098   6 C  s         
+    11      0.171668   2 C  s                10     -0.162253   2 C  s         
+    26      0.113021   6 C  s                25     -0.102328   6 C  s         
+    40     -0.100918  10 C  s                41      0.100388  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.904604D-01
+              MO Center= -5.3D-01, -6.9D-03, -1.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.492586   1 C  s                45     -0.426984  10 C  s         
+     1     -0.161482   1 C  s                 2      0.152788   1 C  s         
+    40      0.139657  10 C  s                41     -0.131581  10 C  s         
+    13     -0.101325   2 C  py               23      0.097925   5 H  s         
+    12     -0.095134   2 C  px               19      0.091604   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.789325D-01
+              MO Center=  4.7D-01, -1.5D-01,  1.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.415473   6 C  s                45     -0.339934  10 C  s         
+     6     -0.237221   1 C  s                26      0.172428   6 C  s         
+    25     -0.163658   6 C  s                12      0.154239   2 C  px        
+    40      0.110865  10 C  s                41     -0.106239  10 C  s         
+    34      0.096079   7 H  s                36      0.093557   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.208339D-01
+              MO Center=  4.5D-01, -3.0D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.464532   2 C  s                30     -0.282177   6 C  s         
+     6     -0.188146   1 C  s                45     -0.187314  10 C  s         
+    27     -0.179083   6 C  px                3      0.142214   1 C  px        
+    43     -0.140234  10 C  py               11      0.138504   2 C  s         
+    10     -0.134333   2 C  s                34     -0.127147   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.517734D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.225480   6 C  py                3     -0.174110   1 C  px        
+    34     -0.154689   7 H  s                13      0.150683   2 C  py        
+    32      0.144496   6 C  py               12      0.135750   2 C  px        
+    36      0.132916   8 H  s                42      0.131076  10 C  px        
+    35     -0.123656   7 H  s                27      0.120557   6 C  px        
+
+ Vector   10  Occ=2.000000D+00  E=-4.442896D-01
+              MO Center=  1.5D-01, -1.9D-01,  1.3D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      0.198552   6 C  px                4      0.197051   1 C  py        
+    12     -0.177480   2 C  px               42     -0.176036  10 C  px        
+    23     -0.154792   5 H  s                51     -0.144316  12 H  s         
+     8      0.141244   1 C  py               46     -0.129495  10 C  px        
+    43     -0.127676  10 C  py               30      0.125050   6 C  s         
+
+ Vector   11  Occ=2.000000D+00  E=-4.308379D-01
+              MO Center= -5.4D-01,  2.0D-01, -3.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.212382  10 C  pz                5      0.202618   1 C  pz        
+    48      0.156570  10 C  pz               38     -0.149527   9 H  s         
+     9      0.148632   1 C  pz               19     -0.138074   3 H  s         
+    39     -0.136833   9 H  s                 4      0.132282   1 C  py        
+    14      0.132814   2 C  pz               43      0.132200  10 C  py        
+
+ Vector   12  Occ=2.000000D+00  E=-3.843844D-01
+              MO Center= -7.3D-01,  1.8D-01, -4.1D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.250637   1 C  pz               44     -0.222154  10 C  pz        
+     9      0.200677   1 C  pz               48     -0.176904  10 C  pz        
+    19     -0.174738   3 H  s                38      0.170470   9 H  s         
+    20     -0.159400   3 H  s                43     -0.156460  10 C  py        
+    39      0.153719   9 H  s                21      0.150410   4 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.691528D-01
+              MO Center= -1.0D-01, -2.4D-01,  1.4D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.219435  10 C  px                4      0.207621   1 C  py        
+    23     -0.184791   5 H  s                24     -0.174987   5 H  s         
+    46      0.171044  10 C  px                8      0.165278   1 C  py        
+    51      0.155759  12 H  s                52      0.146870  12 H  s         
+    27     -0.139564   6 C  px               28     -0.136180   6 C  py        
+
+ Vector   14  Occ=2.000000D+00  E=-3.647886D-01
+              MO Center=  3.6D-02,  1.9D-01, -9.4D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.233663   2 C  px               42     -0.214419  10 C  px        
+     3     -0.195783   1 C  px               27     -0.194032   6 C  px        
+    46     -0.181409  10 C  px                7     -0.150385   1 C  px        
+    16      0.146463   2 C  px               50      0.135037  11 H  s         
+    51     -0.134180  12 H  s                52     -0.128484  12 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.343965D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.232718   2 C  py               43     -0.214148  10 C  py        
+     3     -0.195013   1 C  px               47     -0.166105  10 C  py        
+    17      0.159842   2 C  py                4     -0.157506   1 C  py        
+    35      0.156188   7 H  s                37     -0.151928   8 H  s         
+     7     -0.149187   1 C  px               12      0.149062   2 C  px        
+
+ Vector   16  Occ=2.000000D+00  E=-2.413042D-01
+              MO Center=  5.9D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.332260   6 C  pz               29      0.305840   6 C  pz        
+    18      0.273477   2 C  pz               14      0.264791   2 C  pz        
+    32      0.177745   6 C  py               28      0.166172   6 C  py        
+    13      0.151969   2 C  py               17      0.148198   2 C  py        
+    39      0.131328   9 H  s                20      0.129015   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.565211D-02
+              MO Center=  5.2D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.556159   6 C  pz               18      0.521443   2 C  pz        
+    14      0.321491   2 C  pz               17      0.309460   2 C  py        
+    20      0.306528   3 H  s                32     -0.305253   6 C  py        
+    39      0.303544   9 H  s                29     -0.294938   6 C  pz        
+    22     -0.224993   4 H  s                50     -0.208900  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.200528D-01
+              MO Center= -2.2D-01,  5.4D-02, -1.3D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.258986   1 C  s                45      1.227523  10 C  s         
+    52     -0.685516  12 H  s                24     -0.666273   5 H  s         
+    22     -0.660233   4 H  s                30      0.645029   6 C  s         
+    50     -0.641921  11 H  s                20     -0.630689   3 H  s         
+    39     -0.617751   9 H  s                37     -0.541871   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.584355D-01
+              MO Center= -1.3D-01,  2.2D-01, -1.3D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.866736  12 H  s                46      0.806915  10 C  px        
+    24     -0.744219   5 H  s                50      0.700120  11 H  s         
+    22      0.680408   4 H  s                39      0.625039   9 H  s         
+    37     -0.568202   8 H  s                20      0.530976   3 H  s         
+     8     -0.497382   1 C  py                7      0.447856   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.674822D-01
+              MO Center=  4.7D-01, -5.5D-01,  4.1D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.040853   7 H  s                37     -0.866527   8 H  s         
+    32      0.672292   6 C  py               24      0.614419   5 H  s         
+     8      0.553078   1 C  py               45     -0.547410  10 C  s         
+     6      0.542607   1 C  s                22     -0.448548   4 H  s         
+    50      0.429213  11 H  s                20     -0.397491   3 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.836660D-01
+              MO Center= -6.1D-01,  4.2D-02, -3.1D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.699586   1 C  s                45     -1.564113  10 C  s         
+    24     -0.891104   5 H  s                20     -0.820580   3 H  s         
+    39      0.804812   9 H  s                52      0.737173  12 H  s         
+    50      0.695606  11 H  s                22     -0.687684   4 H  s         
+    37      0.290317   8 H  s                 7     -0.284886   1 C  px        
+
+ Vector   22  Occ=0.000000D+00  E= 1.902680D-01
+              MO Center=  4.9D-01, -2.7D-01, -3.4D-02, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.391485   6 C  s                37     -0.875589   8 H  s         
+    35     -0.840694   7 H  s                39      0.798599   9 H  s         
+    45     -0.798486  10 C  s                52      0.564197  12 H  s         
+    20      0.560013   3 H  s                22     -0.517963   4 H  s         
+    24      0.518293   5 H  s                 6     -0.499852   1 C  s         
+
+ Vector   23  Occ=0.000000D+00  E= 2.007296D-01
+              MO Center= -3.7D-01, -3.2D-01,  1.6D-01, r^2= 5.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.162320   6 C  s                20     -0.928703   3 H  s         
+    22      0.905221   4 H  s                 9     -0.886290   1 C  pz        
+    35     -0.737564   7 H  s                50      0.603101  11 H  s         
+    37     -0.577970   8 H  s                45     -0.526211  10 C  s         
+    48     -0.496696  10 C  pz               24      0.456990   5 H  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.050368D-01
+              MO Center= -6.6D-01,  5.5D-01, -5.7D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50     -1.116457  11 H  s                39      1.073266   9 H  s         
+    20     -0.873842   3 H  s                48      0.848198  10 C  pz        
+    22      0.796449   4 H  s                 9     -0.677359   1 C  pz        
+    47      0.604989  10 C  py                8     -0.356440   1 C  py        
+    30     -0.315165   6 C  s                35      0.271151   7 H  s         
+
+ Vector   25  Occ=0.000000D+00  E= 2.353224D-01
+              MO Center=  2.5D-01, -6.0D-02,  1.4D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.075827  12 H  s                24      1.006907   5 H  s         
+    46      0.861247  10 C  px               37      0.761322   8 H  s         
+    35     -0.724034   7 H  s                 8      0.648132   1 C  py        
+    22     -0.616801   4 H  s                50      0.549578  11 H  s         
+    32     -0.476368   6 C  py                7     -0.463516   1 C  px        
+
+ Vector   26  Occ=0.000000D+00  E= 2.515689D-01
+              MO Center= -2.4D-01, -1.1D-02, -9.6D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.871041   2 C  s                 6     -1.135127   1 C  s         
+    45     -1.049913  10 C  s                 7     -0.966043   1 C  px        
+    47      0.923897  10 C  py               30     -0.716994   6 C  s         
+    16     -0.599174   2 C  px                8     -0.557109   1 C  py        
+    48     -0.484092  10 C  pz               18     -0.352132   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.461764D-01
+              MO Center=  2.7D-01, -1.8D-01,  1.1D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.806695   2 C  py                7      1.303281   1 C  px        
+    16      1.292269   2 C  px               32     -1.165363   6 C  py        
+    37      1.131470   8 H  s                45     -1.134880  10 C  s         
+     6      1.124687   1 C  s                47      1.127071  10 C  py        
+    35     -1.086110   7 H  s                18     -0.795502   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.343883D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.885971   6 C  s                16     -2.602467   2 C  px        
+    31     -2.411387   6 C  px               15     -2.323262   2 C  s         
+    17      1.219193   2 C  py               18     -1.188948   2 C  pz        
+    32      1.194746   6 C  py               33     -1.052285   6 C  pz        
+     8     -0.858406   1 C  py               46      0.816798  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.497360D-01
+              MO Center= -3.8D-01,  7.5D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.595464  10 C  px                8      0.556790   1 C  py        
+    42      0.457358  10 C  px                4     -0.441834   1 C  py        
+     9     -0.376027   1 C  pz               23      0.371506   5 H  s         
+    51      0.353598  12 H  s                27     -0.314468   6 C  px        
+    47     -0.294214  10 C  py                5      0.273800   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.903390D-01
+              MO Center= -2.2D-01, -4.1D-01,  1.2D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.016256   1 C  px                3     -0.660035   1 C  px        
+    32     -0.609495   6 C  py               16      0.497956   2 C  px        
+    46     -0.453520  10 C  px               47      0.435624  10 C  py        
+    31     -0.412263   6 C  px               48     -0.369456  10 C  pz        
+    34     -0.309151   7 H  s                 6      0.301924   1 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.007187D-01
+              MO Center=  3.3D-01, -1.2D-01,  5.6D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.719246  10 C  py               29     -0.584233   6 C  pz        
+     9      0.563486   1 C  pz               33      0.497109   6 C  pz        
+    43     -0.406610  10 C  py               14     -0.402615   2 C  pz        
+    16     -0.401065   2 C  px               17      0.313535   2 C  py        
+     7     -0.270642   1 C  px               13     -0.267758   2 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.135693D-01
+              MO Center=  1.3D-01,  2.0D-01, -4.1D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.741648  10 C  py               16      0.729079   2 C  px        
+    48      0.672182  10 C  pz               15     -0.652695   2 C  s         
+     8      0.608720   1 C  py                7      0.536118   1 C  px        
+    43      0.505431  10 C  py               44     -0.460636  10 C  pz        
+    18      0.445207   2 C  pz               30     -0.446357   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.680535D-01
+              MO Center= -3.8D-01,  1.1D-01, -8.8D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.893015  10 C  pz                9      0.845849   1 C  pz        
+     8      0.561097   1 C  py               44      0.545838  10 C  pz        
+    47     -0.503789  10 C  py                5     -0.498967   1 C  pz        
+    19      0.345547   3 H  s                38     -0.344263   9 H  s         
+     4     -0.337903   1 C  py               21     -0.303389   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.120037D-01
+              MO Center=  6.8D-01, -3.5D-01,  3.8D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.797792   6 C  pz               29     -0.703235   6 C  pz        
+    32      0.497774   6 C  py               28     -0.443147   6 C  py        
+    17     -0.409038   2 C  py               16      0.352649   2 C  px        
+    14      0.349137   2 C  pz               48     -0.326329  10 C  pz        
+    18     -0.301154   2 C  pz                9     -0.270609   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.418092D-01
+              MO Center=  1.5D-01, -1.7D-01,  1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.000817   2 C  py               47      0.770958  10 C  py        
+    13     -0.645849   2 C  py               16      0.627334   2 C  px        
+     7      0.607384   1 C  px               48     -0.511503  10 C  pz        
+     8      0.481212   1 C  py               34      0.444883   7 H  s         
+    18     -0.379650   2 C  pz               23      0.370830   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.511346D-01
+              MO Center=  1.1D+00, -6.0D-01,  5.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.665517   8 H  s                31     -0.614054   6 C  px        
+     7     -0.588983   1 C  px               12      0.526804   2 C  px        
+    34      0.522754   7 H  s                30     -0.517083   6 C  s         
+    27      0.455745   6 C  px               46     -0.356551  10 C  px        
+    16     -0.333677   2 C  px               33     -0.321535   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.934202D-01
+              MO Center= -7.2D-02, -5.0D-02,  6.1D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.480671   2 C  pz               16      1.366252   2 C  px        
+    30     -1.177409   6 C  s                 9     -1.059439   1 C  pz        
+    46     -0.824027  10 C  px               45      0.722972  10 C  s         
+     6      0.700651   1 C  s                48     -0.655614  10 C  pz        
+    14     -0.549706   2 C  pz               24      0.507837   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.354983D-01
+              MO Center= -1.6D-01, -1.0D-02, -1.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.172082   2 C  px                8      1.145694   1 C  py        
+    17     -1.021759   2 C  py               48      0.956635  10 C  pz        
+    46     -0.882778  10 C  px               30     -0.839425   6 C  s         
+     9      0.764388   1 C  pz               22     -0.709885   4 H  s         
+    50     -0.708995  11 H  s                47      0.697171  10 C  py        
+
+ Vector   39  Occ=0.000000D+00  E= 9.738776D-01
+              MO Center= -5.7D-01,  1.4D-01, -3.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.959559   2 C  px               30     -0.781739   6 C  s         
+    18      0.568282   2 C  pz               19      0.504456   3 H  s         
+    38      0.502963   9 H  s                21      0.481664   4 H  s         
+    46     -0.479256  10 C  px               49      0.474298  11 H  s         
+     8      0.470676   1 C  py               17     -0.455281   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.951471D-01
+              MO Center=  1.2D-01, -8.1D-02, -7.9D-03, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.336136  10 C  px               17     -1.046610   2 C  py        
+     8      0.871984   1 C  py               52     -0.817679  12 H  s         
+    16     -0.806970   2 C  px                9     -0.776451   1 C  pz        
+    24      0.772341   5 H  s                 6     -0.727595   1 C  s         
+    37     -0.697422   8 H  s                35      0.691603   7 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042178D+00
+              MO Center= -6.0D-01,  1.4D-01, -3.8D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.746216   3 H  s                18      0.696569   2 C  pz        
+    39      0.635214   9 H  s                19     -0.591650   3 H  s         
+    50     -0.594598  11 H  s                38     -0.558031   9 H  s         
+    49      0.514556  11 H  s                21      0.511169   4 H  s         
+    22     -0.491844   4 H  s                33     -0.416738   6 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.054396D+00
+              MO Center=  7.6D-01, -4.9D-01,  4.8D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.417969   6 C  py               35      1.279487   7 H  s         
+    37     -1.232447   8 H  s                31      0.862380   6 C  px        
+    46     -0.763143  10 C  px               28     -0.705693   6 C  py        
+    22      0.681169   4 H  s                 8     -0.574130   1 C  py        
+    33     -0.563853   6 C  pz               52      0.538505  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.078324D+00
+              MO Center= -8.2D-01,  2.8D-01, -7.1D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.055847   9 H  s                20      1.012601   3 H  s         
+    50      0.853629  11 H  s                22     -0.820136   4 H  s         
+    38      0.671941   9 H  s                19     -0.614777   3 H  s         
+     9      0.559504   1 C  pz               48     -0.525769  10 C  pz        
+    49     -0.496731  11 H  s                21      0.475572   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.088940D+00
+              MO Center= -2.5D-01, -2.9D-01,  1.9D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.848096   5 H  s                24     -0.653641   5 H  s         
+    51     -0.648389  12 H  s                32     -0.640146   6 C  py        
+    31     -0.515732   6 C  px               46      0.490243  10 C  px        
+    17     -0.472161   2 C  py                7     -0.429468   1 C  px        
+    52      0.411987  12 H  s                16     -0.401405   2 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.112741D+00
+              MO Center=  4.1D-01, -3.6D-02,  9.0D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.918238  12 H  s                24      0.902307   5 H  s         
+    51     -0.817516  12 H  s                23     -0.666834   5 H  s         
+    31      0.641893   6 C  px               37     -0.642879   8 H  s         
+    35     -0.622617   7 H  s                30      0.429254   6 C  s         
+     6     -0.415139   1 C  s                27     -0.407368   6 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.147827D+00
+              MO Center= -6.2D-01,  3.8D-01, -3.9D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.879749  12 H  s                47     -0.839788  10 C  py        
+     8     -0.772308   1 C  py               24     -0.732710   5 H  s         
+    46     -0.612582  10 C  px               45     -0.570243  10 C  s         
+    50      0.551542  11 H  s                 6      0.541984   1 C  s         
+    49     -0.510310  11 H  s                21      0.497300   4 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.168173D+00
+              MO Center=  1.9D-01, -1.9D-01,  1.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.738847   2 C  px               30     -1.668066   6 C  s         
+    31      1.403872   6 C  px               17     -1.380236   2 C  py        
+    18      1.280080   2 C  pz               35     -0.718245   7 H  s         
+    45      0.707529  10 C  s                15      0.702804   2 C  s         
+    37     -0.702496   8 H  s                32     -0.674349   6 C  py        
+
+ Vector   48  Occ=0.000000D+00  E= 1.425558D+00
+              MO Center=  4.9D-01, -3.3D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.298093   6 C  s                26     -1.251602   6 C  s         
+    11     -0.929195   2 C  s                15      0.905584   2 C  s         
+    16     -0.816304   2 C  px               37     -0.626225   8 H  s         
+    35     -0.597862   7 H  s                45      0.546022  10 C  s         
+     2     -0.541379   1 C  s                41     -0.543603  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.511608D+00
+              MO Center=  6.4D-01, -4.3D-01,  3.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.094970   2 C  py               32     -2.233667   6 C  py        
+    16      2.216867   2 C  px               45     -1.500886  10 C  s         
+    31     -1.403929   6 C  px               18     -1.336724   2 C  pz        
+     6      1.328142   1 C  s                33      0.996613   6 C  pz        
+     7      0.842435   1 C  px               35     -0.791214   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.745578D+00
+              MO Center=  4.6D-01, -2.5D-01,  1.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.714634   6 C  s                 6     -2.034969   1 C  s         
+    45     -1.814602  10 C  s                16     -1.792903   2 C  px        
+    15     -1.766980   2 C  s                26     -1.304523   6 C  s         
+    41      0.965789  10 C  s                 2      0.936150   1 C  s         
+    31     -0.877780   6 C  px               11      0.707583   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.909085D+00
+              MO Center=  6.1D-02, -5.5D-02,  3.2D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.970281   2 C  s                45     -2.803671  10 C  s         
+     6     -2.542226   1 C  s                30     -2.210869   6 C  s         
+    11     -1.632085   2 C  s                41      0.992845  10 C  s         
+     2      0.895869   1 C  s                 7     -0.587716   1 C  px        
+    31      0.577766   6 C  px               52      0.491655  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.035764D+00
+              MO Center= -5.5D-01,  1.3D-01, -2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.141770   1 C  s                45     -3.934162  10 C  s         
+    17      2.176288   2 C  py               16      1.611796   2 C  px        
+     2     -1.528138   1 C  s                41      1.460030  10 C  s         
+    18     -0.932926   2 C  pz               32     -0.844926   6 C  py        
+     7      0.760377   1 C  px               47      0.716199  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16153482 y =  -0.23461571 z =   0.10258768
+
+ moments of inertia (a.u.)
+ ------------------
+         213.166988720604         -22.404977607141         -22.932159046627
+         -22.404977607141         250.479787876833          77.519279607299
+         -22.932159046627          77.519279607299         341.270845167800
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.156452     -2.094766     -2.094766      4.033079
+     1   0 1 0      0.051192      3.531254      3.531254     -7.011315
+     1   0 0 1     -0.123885     -1.301373     -1.301373      2.478861
+
+     2   2 0 0    -19.077457    -71.257905    -71.257905    123.438353
+     2   1 1 0      0.277025     -6.899888     -6.899888     14.076801
+     2   1 0 1      0.121666     -6.964370     -6.964370     14.050406
+     2   0 2 0    -19.375780    -60.641230    -60.641230    101.906680
+     2   0 1 1     -0.749430     24.354646     24.354646    -49.458723
+     2   0 0 2    -20.459670    -31.551170    -31.551170     42.642670
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.255598  -1.550761   0.368679    0.001357   0.001139  -0.000042
+   2 C       0.309349  -0.293088   0.249009   -0.000555   0.000206   0.000956
+   3 H      -2.866567  -2.054432  -1.551328    0.000567   0.000475  -0.000032
+   4 H      -3.690726  -0.265171   1.138954   -0.001015  -0.000239  -0.000801
+   5 H      -2.218927  -3.269800   1.513150   -0.000332   0.000452  -0.000491
+   6 C       2.413357  -1.316688   1.180495   -0.000560   0.000387  -0.000661
+   7 H       2.431049  -3.117138   2.154631    0.001168   0.001030  -0.001278
+   8 H       4.222269  -0.385249   0.942105   -0.001555  -0.000337  -0.001292
+   9 H      -0.024419   1.675115  -3.235604    0.001020  -0.003307   0.001560
+  10 C       0.371357   2.138038  -1.251727    0.000267  -0.000954   0.002506
+  11 H      -1.068876   3.483680  -0.608645    0.000513   0.000905  -0.000298
+  12 H       2.218486   3.056674  -1.153133   -0.000875   0.000243  -0.000126
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   4 energy=       -156.372400
+ string: running bead                     5
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:    105.1
+   Time prior to 1st pass:    105.1
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3726770771 -2.76D+02  1.49D-04  5.52D-05   105.2
+ d= 0,ls=0.0,diis     2   -156.3726863350 -9.26D-06  6.77D-05  5.70D-06   105.2
+ d= 0,ls=0.0,diis     3   -156.3726866350 -3.00D-07  3.28D-05  3.60D-06   105.3
+ d= 0,ls=0.0,diis     4   -156.3726871003 -4.65D-07  6.13D-06  1.20D-07   105.3
+
+
+         Total DFT energy =     -156.372687100265
+      One electron energy =     -444.829291989603
+           Coulomb energy =      193.681554119321
+    Exchange-Corr. energy =      -24.593509471843
+ Nuclear repulsion energy =      119.368560241860
+
+ Numeric. integr. density =       31.999993919873
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012982D+01
+              MO Center=  1.6D-01, -1.6D-01,  1.2D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985521   2 C  s                11      0.109986   2 C  s         
+    15     -0.095034   2 C  s                30      0.032958   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011296D+01
+              MO Center= -1.0D+00, -6.1D-01,  1.0D-01, r^2= 6.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.932273   1 C  s                40     -0.322279  10 C  s         
+     2      0.107148   1 C  s                 6     -0.092092   1 C  s         
+    41     -0.038929  10 C  s                45      0.038411  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011213D+01
+              MO Center=  4.6D-02,  9.2D-01, -5.8D-01, r^2= 6.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.931869  10 C  s                 1      0.321156   1 C  s         
+    41      0.105546  10 C  s                45     -0.086195  10 C  s         
+     2      0.034504   1 C  s                10      0.025025   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010112D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985108   6 C  s                26      0.106454   6 C  s         
+    30     -0.080974   6 C  s                15      0.025105   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.036079D-01
+              MO Center=  1.1D-01, -1.3D-01,  5.9D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.334103   2 C  s                 6      0.240079   1 C  s         
+    45      0.238556  10 C  s                30      0.197716   6 C  s         
+    11      0.171782   2 C  s                10     -0.162199   2 C  s         
+    26      0.113173   6 C  s                25     -0.102480   6 C  s         
+    40     -0.100195  10 C  s                 1     -0.099600   1 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.902942D-01
+              MO Center= -5.1D-01,  2.3D-02, -1.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.486897   1 C  s                45     -0.433433  10 C  s         
+     1     -0.159681   1 C  s                 2      0.151096   1 C  s         
+    40      0.141903  10 C  s                41     -0.133839  10 C  s         
+    13     -0.102141   2 C  py               23      0.096868   5 H  s         
+    12     -0.092748   2 C  px               19      0.090557   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.789894D-01
+              MO Center=  4.6D-01, -1.6D-01,  1.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.415745   6 C  s                45     -0.333357  10 C  s         
+     6     -0.245894   1 C  s                26      0.172534   6 C  s         
+    25     -0.163667   6 C  s                12      0.155392   2 C  px        
+    40      0.108815  10 C  s                41     -0.104366  10 C  s         
+    34      0.095711   7 H  s                36      0.094000   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.214153D-01
+              MO Center=  4.5D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.462996   2 C  s                30     -0.282304   6 C  s         
+     6     -0.188922   1 C  s                45     -0.184832  10 C  s         
+    27     -0.178857   6 C  px                3      0.141212   1 C  px        
+    43     -0.139798  10 C  py               11      0.138612   2 C  s         
+    10     -0.134290   2 C  s                34     -0.127918   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.517092D-01
+              MO Center=  4.4D-01, -2.8D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.222586   6 C  py                3     -0.175448   1 C  px        
+    13      0.154369   2 C  py               34     -0.151639   7 H  s         
+    32      0.143213   6 C  py               36      0.134350   8 H  s         
+    12      0.132258   2 C  px               42      0.130279  10 C  px        
+    27      0.125017   6 C  px               35     -0.121440   7 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.443459D-01
+              MO Center=  1.4D-01, -2.0D-01,  1.3D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.197486   1 C  py               27      0.196783   6 C  px        
+    12     -0.180682   2 C  px               42     -0.177206  10 C  px        
+    23     -0.155097   5 H  s                51     -0.143816  12 H  s         
+     8      0.141591   1 C  py               46     -0.130267  10 C  px        
+    43     -0.124725  10 C  py               30      0.122812   6 C  s         
+
+ Vector   11  Occ=2.000000D+00  E=-4.298355D-01
+              MO Center= -5.7D-01,  1.7D-01, -3.1D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.209946   1 C  pz               44      0.208039  10 C  pz        
+     9      0.154252   1 C  pz               48      0.153981  10 C  pz        
+    38     -0.143322   9 H  s                19     -0.141968   3 H  s         
+    14      0.134379   2 C  pz               21      0.132534   4 H  s         
+     4      0.131713   1 C  py               20     -0.131640   3 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.835948D-01
+              MO Center= -7.1D-01,  2.4D-01, -4.3D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.242485   1 C  pz               44     -0.230853  10 C  pz        
+     9      0.194225   1 C  pz               48     -0.184004  10 C  pz        
+    38      0.173739   9 H  s                19     -0.168706   3 H  s         
+    39      0.158608   9 H  s                43     -0.154986  10 C  py        
+    20     -0.153298   3 H  s                21      0.151927   4 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.691214D-01
+              MO Center=  5.5D-02, -3.5D-02,  4.7D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.251277  10 C  px                4      0.197194   1 C  py        
+    46      0.198063  10 C  px               51      0.176094  12 H  s         
+    23     -0.169650   5 H  s                52      0.165969  12 H  s         
+    24     -0.160892   5 H  s                 8      0.155006   1 C  py        
+    28     -0.155239   6 C  py                5     -0.121346   1 C  pz        
+
+ Vector   14  Occ=2.000000D+00  E=-3.654449D-01
+              MO Center= -1.1D-01, -3.5D-02, -8.1D-03, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.230589   2 C  px               27     -0.210322   6 C  px        
+     3     -0.206276   1 C  px               42     -0.175623  10 C  px        
+     7     -0.158675   1 C  px               46     -0.150780  10 C  px        
+    16      0.144934   2 C  px               50      0.120818  11 H  s         
+    22      0.118396   4 H  s                31     -0.116140   6 C  px        
+
+ Vector   15  Occ=2.000000D+00  E=-3.345008D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.227926   2 C  py               43     -0.214500  10 C  py        
+     3     -0.199567   1 C  px               47     -0.166962  10 C  py        
+    17      0.156422   2 C  py                4     -0.155316   1 C  py        
+    12      0.154552   2 C  px               35      0.154409   7 H  s         
+    37     -0.153927   8 H  s                 7     -0.152623   1 C  px        
+
+ Vector   16  Occ=2.000000D+00  E=-2.414581D-01
+              MO Center=  5.9D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.331243   6 C  pz               29      0.304983   6 C  pz        
+    18      0.270551   2 C  pz               14      0.262873   2 C  pz        
+    32      0.178490   6 C  py               28      0.166254   6 C  py        
+    13      0.155433   2 C  py               17      0.151699   2 C  py        
+    39      0.130340   9 H  s                20      0.128914   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.530174D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.555379   6 C  pz               18      0.519039   2 C  pz        
+    14      0.319874   2 C  pz               17      0.312280   2 C  py        
+    32     -0.304795   6 C  py               39      0.300084   9 H  s         
+    29     -0.295471   6 C  pz               20      0.293864   3 H  s         
+    22     -0.233096   4 H  s                50     -0.218174  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.203270D-01
+              MO Center= -2.2D-01,  5.3D-02, -1.3D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.257701   1 C  s                45      1.231897  10 C  s         
+    52     -0.692778  12 H  s                24     -0.670659   5 H  s         
+    22     -0.654741   4 H  s                30      0.647954   6 C  s         
+    50     -0.640968  11 H  s                20     -0.631190   3 H  s         
+    39     -0.615286   9 H  s                37     -0.540895   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.586471D-01
+              MO Center= -1.3D-01,  2.3D-01, -1.5D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.863155  12 H  s                46      0.812794  10 C  px        
+    24     -0.738940   5 H  s                50      0.703406  11 H  s         
+    22      0.673994   4 H  s                39      0.635307   9 H  s         
+    37     -0.571784   8 H  s                20      0.545106   3 H  s         
+     8     -0.497271   1 C  py                7      0.448591   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.670190D-01
+              MO Center=  4.5D-01, -5.5D-01,  3.9D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.038770   7 H  s                37     -0.857023   8 H  s         
+    32      0.668269   6 C  py               24      0.595592   5 H  s         
+    45     -0.588032  10 C  s                 6      0.576878   1 C  s         
+     8      0.541583   1 C  py               22     -0.459395   4 H  s         
+    20     -0.431237   3 H  s                50      0.413349  11 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.835979D-01
+              MO Center= -5.8D-01,  3.9D-02, -2.9D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.678897   1 C  s                45     -1.560363  10 C  s         
+    24     -0.908530   5 H  s                20     -0.802673   3 H  s         
+    39      0.797290   9 H  s                52      0.753613  12 H  s         
+    50      0.686494  11 H  s                22     -0.677573   4 H  s         
+    37      0.308879   8 H  s                 7     -0.292319   1 C  px        
+
+ Vector   22  Occ=0.000000D+00  E= 1.909860D-01
+              MO Center=  5.8D-01, -3.3D-01,  3.4D-02, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.464786   6 C  s                35     -0.892548   7 H  s         
+    37     -0.896399   8 H  s                45     -0.813602  10 C  s         
+    39      0.753551   9 H  s                52      0.584723  12 H  s         
+    24      0.542630   5 H  s                 6     -0.533252   1 C  s         
+    20      0.527322   3 H  s                22     -0.482305   4 H  s         
+
+ Vector   23  Occ=0.000000D+00  E= 2.003564D-01
+              MO Center= -4.5D-01, -2.7D-01,  1.0D-01, r^2= 5.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.087708   6 C  s                20     -0.947054   3 H  s         
+    22      0.913420   4 H  s                 9     -0.897806   1 C  pz        
+    35     -0.694029   7 H  s                50      0.650689  11 H  s         
+    37     -0.538753   8 H  s                48     -0.531644  10 C  pz        
+    39     -0.485600   9 H  s                45     -0.485162  10 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.042471D-01
+              MO Center= -6.9D-01,  5.7D-01, -5.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50     -1.118204  11 H  s                39      1.064169   9 H  s         
+    20     -0.864655   3 H  s                48      0.844196  10 C  pz        
+    22      0.826386   4 H  s                 9     -0.674754   1 C  pz        
+    47      0.599278  10 C  py                8     -0.383493   1 C  py        
+    30     -0.282403   6 C  s                35      0.235492   7 H  s         
+
+ Vector   25  Occ=0.000000D+00  E= 2.353416D-01
+              MO Center=  2.7D-01, -5.0D-02,  1.2D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.089410  12 H  s                24      0.999566   5 H  s         
+    46      0.875271  10 C  px               37      0.780752   8 H  s         
+    35     -0.701511   7 H  s                 8      0.627623   1 C  py        
+    22     -0.601771   4 H  s                50      0.539051  11 H  s         
+     7     -0.485037   1 C  px               32     -0.478320   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.506697D-01
+              MO Center= -2.5D-01, -3.4D-03, -1.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.867821   2 C  s                 6     -1.140917   1 C  s         
+    45     -1.044482  10 C  s                 7     -0.948565   1 C  px        
+    47      0.914564  10 C  py               30     -0.702497   6 C  s         
+    16     -0.600343   2 C  px                8     -0.574747   1 C  py        
+    48     -0.517207  10 C  pz               18     -0.339810   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.460725D-01
+              MO Center=  2.6D-01, -1.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.809243   2 C  py                7      1.309331   1 C  px        
+    16      1.277197   2 C  px               32     -1.152813   6 C  py        
+     6      1.127999   1 C  s                37      1.125085   8 H  s         
+    45     -1.117308  10 C  s                47      1.121692  10 C  py        
+    35     -1.084863   7 H  s                18     -0.802834   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.352300D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.874479   6 C  s                16     -2.599941   2 C  px        
+    31     -2.405795   6 C  px               15     -2.324299   2 C  s         
+    17      1.205039   2 C  py               18     -1.203614   2 C  pz        
+    32      1.191135   6 C  py               33     -1.083157   6 C  pz        
+     8     -0.857845   1 C  py               46      0.816515  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.494933D-01
+              MO Center= -3.7D-01,  7.5D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.602776  10 C  px                8      0.557840   1 C  py        
+    42      0.460531  10 C  px                4     -0.441246   1 C  py        
+     9     -0.374997   1 C  pz               23      0.371616   5 H  s         
+    51      0.354455  12 H  s                27     -0.313292   6 C  px        
+    47     -0.278223  10 C  py                5      0.273380   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.905304D-01
+              MO Center= -1.6D-01, -3.4D-01,  9.5D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.981837   1 C  px                3     -0.636257   1 C  px        
+    32     -0.612958   6 C  py               47      0.507217  10 C  py        
+    46     -0.445896  10 C  px               16      0.441427   2 C  px        
+    31     -0.410337   6 C  px               48     -0.374223  10 C  pz        
+    43     -0.337938  10 C  py               34     -0.314828   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.005526D-01
+              MO Center=  3.0D-01, -1.8D-01,  8.2D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.640853  10 C  py               29     -0.577670   6 C  pz        
+     9      0.556173   1 C  pz               33      0.481001   6 C  pz        
+    14     -0.416532   2 C  pz               16     -0.386923   2 C  px        
+    43     -0.364682  10 C  py                7     -0.316870   1 C  px        
+    13     -0.280786   2 C  py               48      0.274901  10 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.122460D-01
+              MO Center=  9.2D-02,  1.9D-01, -5.7D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.773989  10 C  py               16      0.758447   2 C  px        
+    15     -0.679652   2 C  s                48      0.664805  10 C  pz        
+     8      0.608086   1 C  py                7      0.568897   1 C  px        
+    43      0.516213  10 C  py               30     -0.462448   6 C  s         
+    18      0.459554   2 C  pz               44     -0.449017  10 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.679652D-01
+              MO Center= -3.9D-01,  1.0D-01, -1.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.881094  10 C  pz                9      0.869407   1 C  pz        
+     8      0.551145   1 C  py               44      0.532651  10 C  pz        
+     5     -0.508501   1 C  pz               47     -0.489558  10 C  py        
+    19      0.341638   3 H  s                38     -0.342638   9 H  s         
+     4     -0.335983   1 C  py               21     -0.304347   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.116759D-01
+              MO Center=  7.0D-01, -3.8D-01,  3.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.815763   6 C  pz               29     -0.716840   6 C  pz        
+    32      0.493963   6 C  py               28     -0.438472   6 C  py        
+    17     -0.369306   2 C  py               14      0.363958   2 C  pz        
+    18     -0.355936   2 C  pz               16      0.305445   2 C  px        
+    48     -0.278722  10 C  pz               13      0.259176   2 C  py        
+
+ Vector   35  Occ=0.000000D+00  E= 8.413655D-01
+              MO Center=  9.2D-02, -1.8D-01,  9.8D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.040871   2 C  py               47      0.797672  10 C  py        
+     7      0.653167   1 C  px               13     -0.644121   2 C  py        
+    16      0.587600   2 C  px               48     -0.497740  10 C  pz        
+     8      0.467142   1 C  py               18     -0.446144   2 C  pz        
+    34      0.429873   7 H  s                23      0.382562   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.510868D-01
+              MO Center=  1.1D+00, -6.3D-01,  5.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.670581   8 H  s                31      0.650180   6 C  px        
+     7      0.562969   1 C  px               34     -0.543551   7 H  s         
+    12     -0.514211   2 C  px               30      0.503157   6 C  s         
+    27     -0.461468   6 C  px               46      0.344223  10 C  px        
+    16      0.326549   2 C  px               33      0.313381   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.973684D-01
+              MO Center= -7.9D-02,  4.8D-03,  1.8D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.495640   2 C  px               18      1.410535   2 C  pz        
+    30     -1.266611   6 C  s                 9     -1.028523   1 C  pz        
+    46     -0.897290  10 C  px                6      0.743864   1 C  s         
+    45      0.724273  10 C  s                48     -0.687925  10 C  pz        
+    24      0.542900   5 H  s                52      0.529692  12 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.346163D-01
+              MO Center= -1.5D-01, -1.1D-02, -1.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.097341   1 C  py               16      1.083493   2 C  px        
+    17     -0.990441   2 C  py               48      0.994575  10 C  pz        
+    46     -0.834894  10 C  px                9      0.830367   1 C  pz        
+    30     -0.746317   6 C  s                18     -0.710221   2 C  pz        
+    47      0.708897  10 C  py               50     -0.696183  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.734782D-01
+              MO Center= -5.5D-01,  1.7D-01, -3.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.953463   2 C  px               30     -0.767275   6 C  s         
+    18      0.534436   2 C  pz               38      0.505031   9 H  s         
+    19      0.497087   3 H  s                21      0.483418   4 H  s         
+    46     -0.482924  10 C  px               49      0.481394  11 H  s         
+     8      0.459498   1 C  py               17     -0.450458   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.950569D-01
+              MO Center=  1.1D-01, -1.2D-01,  8.7D-03, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.318629  10 C  px               17     -1.049481   2 C  py        
+     8      0.902011   1 C  py               52     -0.795270  12 H  s         
+    24      0.782565   5 H  s                16     -0.777823   2 C  px        
+     9     -0.763705   1 C  pz                6     -0.714109   1 C  s         
+    35      0.698661   7 H  s                37     -0.696977   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042172D+00
+              MO Center= -6.3D-01,  2.0D-01, -4.1D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.715853   3 H  s                18      0.695412   2 C  pz        
+    39      0.663680   9 H  s                50     -0.614985  11 H  s         
+    19     -0.577911   3 H  s                38     -0.580722   9 H  s         
+    49      0.528060  11 H  s                21      0.520910   4 H  s         
+    22     -0.519930   4 H  s                33     -0.391200   6 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053899D+00
+              MO Center=  8.2D-01, -5.2D-01,  4.9D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.433787   6 C  py               35      1.299449   7 H  s         
+    37     -1.249097   8 H  s                31      0.876020   6 C  px        
+    46     -0.754556  10 C  px               28     -0.714768   6 C  py        
+    22      0.625533   4 H  s                33     -0.586425   6 C  pz        
+     8     -0.568498   1 C  py               52      0.521848  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077170D+00
+              MO Center= -9.0D-01,  2.7D-01, -6.7D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.027653   3 H  s                39     -1.024490   9 H  s         
+    50      0.873386  11 H  s                22     -0.860470   4 H  s         
+    38      0.644275   9 H  s                19     -0.629492   3 H  s         
+     9      0.575807   1 C  pz               48     -0.536457  10 C  pz        
+    21      0.505733   4 H  s                49     -0.507402  11 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.088440D+00
+              MO Center= -2.0D-01, -2.6D-01,  1.6D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.839244   5 H  s                51     -0.677641  12 H  s         
+    24     -0.648749   5 H  s                32     -0.641407   6 C  py        
+    31     -0.506079   6 C  px               17     -0.478752   2 C  py        
+    46      0.476463  10 C  px               52      0.456676  12 H  s         
+     7     -0.432385   1 C  px               16     -0.399640   2 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.111622D+00
+              MO Center=  4.2D-01, -5.4D-02,  9.8D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.939803  12 H  s                24      0.896604   5 H  s         
+    51     -0.814020  12 H  s                23     -0.678545   5 H  s         
+    31      0.670777   6 C  px               37     -0.660850   8 H  s         
+    35     -0.613394   7 H  s                27     -0.416607   6 C  px        
+    30      0.401823   6 C  s                 6     -0.390309   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.147314D+00
+              MO Center= -6.7D-01,  3.5D-01, -3.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.866426  12 H  s                 8      0.801224   1 C  py        
+    47      0.798587  10 C  py               24      0.743220   5 H  s         
+    46      0.628012  10 C  px               45      0.596220  10 C  s         
+     6     -0.535165   1 C  s                50     -0.532558  11 H  s         
+    21     -0.510175   4 H  s                49      0.506274  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.169244D+00
+              MO Center=  2.0D-01, -1.8D-01,  1.7D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.750126   2 C  px               30     -1.673499   6 C  s         
+    31      1.391790   6 C  px               17     -1.365602   2 C  py        
+    18      1.300323   2 C  pz               15      0.713025   2 C  s         
+    35     -0.708562   7 H  s                37     -0.707980   8 H  s         
+     6      0.698768   1 C  s                45      0.685907  10 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.424594D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.291241   6 C  s                26     -1.248833   6 C  s         
+    11     -0.930764   2 C  s                15      0.912193   2 C  s         
+    16     -0.810212   2 C  px               37     -0.624434   8 H  s         
+    35     -0.598020   7 H  s                41     -0.545283  10 C  s         
+     2     -0.540405   1 C  s                45      0.539222  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.510190D+00
+              MO Center=  6.3D-01, -4.2D-01,  3.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.095464   2 C  py               32     -2.218196   6 C  py        
+    16      2.206082   2 C  px               45     -1.465841  10 C  s         
+    31     -1.400291   6 C  px                6      1.339811   1 C  s         
+    18     -1.343161   2 C  pz               33      0.988469   6 C  pz        
+     7      0.852299   1 C  px               35     -0.778719   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.743364D+00
+              MO Center=  4.6D-01, -2.6D-01,  1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.729017   6 C  s                 6     -1.992439   1 C  s         
+    45     -1.837024  10 C  s                15     -1.784716   2 C  s         
+    16     -1.769421   2 C  px               26     -1.308762   6 C  s         
+    41      0.964345  10 C  s                 2      0.927178   1 C  s         
+    31     -0.892350   6 C  px               11      0.712756   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.910024D+00
+              MO Center=  4.7D-02, -6.6D-02,  2.7D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.944441   2 C  s                45     -2.771307  10 C  s         
+     6     -2.594826   1 C  s                30     -2.185152   6 C  s         
+    11     -1.626970   2 C  s                41      0.981919  10 C  s         
+     2      0.918807   1 C  s                 7     -0.594441   1 C  px        
+    31      0.566360   6 C  px               52      0.494998  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034380D+00
+              MO Center= -5.5D-01,  1.3D-01, -2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.120222   1 C  s                45     -3.951268  10 C  s         
+    17      2.180436   2 C  py               16      1.605956   2 C  px        
+     2     -1.521107   1 C  s                41      1.463746  10 C  s         
+    18     -0.949243   2 C  pz               32     -0.857353   6 C  py        
+     7      0.756487   1 C  px               47      0.704223  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.15937006 y =  -0.23471431 z =   0.09488771
+
+ moments of inertia (a.u.)
+ ------------------
+         214.327647523002         -22.195875600739         -23.181968017384
+         -22.195875600739         251.038057454072          78.370147650835
+         -23.181968017384          78.370147650835         341.291917349339
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.156580     -2.055720     -2.055720      3.954860
+     1   0 1 0      0.055884      3.521004      3.521004     -6.986124
+     1   0 0 1     -0.119304     -1.187557     -1.187557      2.255811
+
+     2   2 0 0    -19.075933    -71.166627    -71.166627    123.257320
+     2   1 1 0      0.259317     -6.840054     -6.840054     13.939425
+     2   1 0 1      0.145733     -7.026538     -7.026538     14.198808
+     2   0 2 0    -19.368725    -60.757954    -60.757954    102.147182
+     2   0 1 1     -0.791629     24.599225     24.599225    -49.990079
+     2   0 0 2    -20.440342    -31.800243    -31.800243     43.160145
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.254318  -1.552515   0.367677    0.001697   0.001160   0.000341
+   2 C       0.310818  -0.299326   0.229320   -0.000527  -0.000184   0.001029
+   3 H      -2.880801  -2.036467  -1.550942    0.001109   0.000809   0.000209
+   4 H      -3.678472  -0.267736   1.161017   -0.001117  -0.000207  -0.000629
+   5 H      -2.216396  -3.280851   1.499650   -0.000645   0.000142  -0.000272
+   6 C       2.410280  -1.315383   1.183645   -0.000722   0.000322   0.000344
+   7 H       2.432243  -3.116127   2.161081    0.001926   0.000286  -0.001182
+   8 H       4.222137  -0.387979   0.955473   -0.001577  -0.000743  -0.000864
+   9 H      -0.079996   1.736132  -3.257507    0.000218  -0.000768   0.000308
+  10 C       0.364541   2.139531  -1.268940    0.000327  -0.001412   0.002270
+  11 H      -1.052705   3.493069  -0.592076    0.000324   0.000706  -0.001437
+  12 H       2.220925   3.039989  -1.191101   -0.001013  -0.000110  -0.000116
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   5 energy=       -156.372687
+ string: running bead                     6
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:    105.6
+   Time prior to 1st pass:    105.6
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3728511695 -2.76D+02  1.45D-04  5.58D-05   105.6
+ d= 0,ls=0.0,diis     2   -156.3728598410 -8.67D-06  7.01D-05  6.60D-06   105.6
+ d= 0,ls=0.0,diis     3   -156.3728602287 -3.88D-07  3.36D-05  3.72D-06   105.7
+ d= 0,ls=0.0,diis     4   -156.3728607082 -4.79D-07  6.37D-06  1.37D-07   105.7
+
+
+         Total DFT energy =     -156.372860708203
+      One electron energy =     -444.823424135257
+           Coulomb energy =      193.678345598102
+    Exchange-Corr. energy =      -24.593507787888
+ Nuclear repulsion energy =      119.365725616841
+
+ Numeric. integr. density =       31.999994315635
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012983D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.1D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985517   2 C  s                11      0.109978   2 C  s         
+    15     -0.095038   2 C  s                30      0.032990   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011290D+01
+              MO Center= -9.9D-01, -5.4D-01,  6.9D-02, r^2= 8.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.912835   1 C  s                40     -0.373934  10 C  s         
+     2      0.105047   1 C  s                 6     -0.090638   1 C  s         
+    41     -0.044773  10 C  s                45      0.043181  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011216D+01
+              MO Center= -5.1D-03,  8.5D-01, -5.5D-01, r^2= 8.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.912367  10 C  s                 1      0.372830   1 C  s         
+    41      0.103204  10 C  s                45     -0.083971  10 C  s         
+     2      0.040448   1 C  s                 6     -0.028654   1 C  s         
+    10      0.025839   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010119D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985104   6 C  s                26      0.106452   6 C  s         
+    30     -0.080998   6 C  s                15      0.025114   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.035941D-01
+              MO Center=  1.1D-01, -1.3D-01,  5.8D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.333955   2 C  s                 6      0.240179   1 C  s         
+    45      0.238387  10 C  s                30      0.197932   6 C  s         
+    11      0.171876   2 C  s                10     -0.162226   2 C  s         
+    26      0.113217   6 C  s                25     -0.102531   6 C  s         
+     1     -0.099691   1 C  s                40     -0.100066  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.903013D-01
+              MO Center= -5.0D-01,  3.8D-02, -1.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.483633   1 C  s                45     -0.437590  10 C  s         
+     1     -0.158596   1 C  s                 2      0.150050   1 C  s         
+    40      0.143295  10 C  s                41     -0.135205  10 C  s         
+    13     -0.103316   2 C  py               23      0.096380   5 H  s         
+    12     -0.090805   2 C  px               19      0.089762   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.790229D-01
+              MO Center=  4.5D-01, -1.8D-01,  1.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.415995   6 C  s                45     -0.327907  10 C  s         
+     6     -0.252105   1 C  s                26      0.172704   6 C  s         
+    25     -0.163804   6 C  s                12      0.156374   2 C  px        
+    40      0.107084  10 C  s                41     -0.102760  10 C  s         
+    34      0.095677   7 H  s                36      0.094241   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.214947D-01
+              MO Center=  4.5D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.462724   2 C  s                30     -0.282119   6 C  s         
+     6     -0.188883   1 C  s                45     -0.184841  10 C  s         
+    27     -0.178428   6 C  px                3      0.140997   1 C  px        
+    43     -0.140081  10 C  py               11      0.138654   2 C  s         
+    10     -0.134281   2 C  s                34     -0.127780   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.517955D-01
+              MO Center=  4.4D-01, -2.8D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.220738   6 C  py                3     -0.175495   1 C  px        
+    13      0.156098   2 C  py               34     -0.150147   7 H  s         
+    32      0.142120   6 C  py               36      0.135869   8 H  s         
+    12      0.129332   2 C  px               27      0.128869   6 C  px        
+    42      0.127920  10 C  px               35     -0.120384   7 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.443547D-01
+              MO Center=  1.5D-01, -2.0D-01,  1.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.197406   1 C  py               27      0.194600   6 C  px        
+    12     -0.183358   2 C  px               42     -0.179656  10 C  px        
+    23     -0.154549   5 H  s                51     -0.144637  12 H  s         
+     8      0.141426   1 C  py               46     -0.132033  10 C  px        
+    30      0.123158   6 C  s                43     -0.122666  10 C  py        
+
+ Vector   11  Occ=2.000000D+00  E=-4.297468D-01
+              MO Center= -5.7D-01,  1.7D-01, -3.0D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.211407   1 C  pz               44      0.208488  10 C  pz        
+     9      0.155478   1 C  pz               48      0.154306  10 C  pz        
+    19     -0.141437   3 H  s                38     -0.141359   9 H  s         
+    14      0.134897   2 C  pz               21      0.133732   4 H  s         
+     4      0.130762   1 C  py               20     -0.131018   3 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.834957D-01
+              MO Center= -7.1D-01,  2.5D-01, -4.2D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.240565   1 C  pz               44     -0.233069  10 C  pz        
+     9      0.192708   1 C  pz               48     -0.186037  10 C  pz        
+    38      0.171945   9 H  s                19     -0.166711   3 H  s         
+    39      0.157124   9 H  s                21      0.153991   4 H  s         
+    20     -0.151473   3 H  s                43     -0.152221  10 C  py        
+
+ Vector   13  Occ=2.000000D+00  E=-3.690865D-01
+              MO Center=  6.9D-02, -3.2D-02,  3.4D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.252370  10 C  px               46      0.199075  10 C  px        
+     4      0.195521   1 C  py               51      0.177610  12 H  s         
+    23     -0.169032   5 H  s                52      0.167438  12 H  s         
+    24     -0.160252   5 H  s                28     -0.156443   6 C  py        
+     8      0.153677   1 C  py                5     -0.122371   1 C  pz        
+
+ Vector   14  Occ=2.000000D+00  E=-3.654239D-01
+              MO Center= -1.2D-01, -5.3D-02, -8.8D-03, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.229385   2 C  px               27     -0.210147   6 C  px        
+     3     -0.206578   1 C  px               42     -0.173356  10 C  px        
+     7     -0.159011   1 C  px               46     -0.149043  10 C  px        
+    16      0.144356   2 C  px               22      0.117360   4 H  s         
+    50      0.117473  11 H  s                31     -0.115938   6 C  px        
+
+ Vector   15  Occ=2.000000D+00  E=-3.346376D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.227282   2 C  py               43     -0.216017  10 C  py        
+     3     -0.200947   1 C  px               47     -0.168258  10 C  py        
+    12      0.155559   2 C  px               17      0.155945   2 C  py        
+     4     -0.153905   1 C  py                7     -0.153640   1 C  px        
+    35      0.154172   7 H  s                37     -0.154054   8 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.415638D-01
+              MO Center=  5.9D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.329498   6 C  pz               29      0.303540   6 C  pz        
+    18      0.269101   2 C  pz               14      0.262635   2 C  pz        
+    32      0.180563   6 C  py               28      0.167818   6 C  py        
+    13      0.155790   2 C  py               17      0.152842   2 C  py        
+    39      0.129623   9 H  s                20      0.128405   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.539280D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.6D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.553628   6 C  pz               18      0.519838   2 C  pz        
+    14      0.319430   2 C  pz               17      0.312193   2 C  py        
+    32     -0.307735   6 C  py               29     -0.295089   6 C  pz        
+    39      0.293289   9 H  s                20      0.287177   3 H  s         
+    22     -0.239822   4 H  s                50     -0.227507  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.203465D-01
+              MO Center= -2.2D-01,  4.8D-02, -1.2D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.255353   1 C  s                45      1.233077  10 C  s         
+    52     -0.694219  12 H  s                24     -0.674040   5 H  s         
+    22     -0.649818   4 H  s                30      0.650872   6 C  s         
+    50     -0.637514  11 H  s                20     -0.631288   3 H  s         
+    39     -0.617034   9 H  s                37     -0.539066   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.584813D-01
+              MO Center= -1.4D-01,  2.1D-01, -1.6D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.855268  12 H  s                46     -0.813536  10 C  px        
+    24      0.742693   5 H  s                50     -0.696478  11 H  s         
+    22     -0.664455   4 H  s                39     -0.646145   9 H  s         
+    20     -0.563858   3 H  s                37      0.562213   8 H  s         
+     8      0.500613   1 C  py                7     -0.446521   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.669134D-01
+              MO Center=  4.6D-01, -5.4D-01,  3.8D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.029592   7 H  s                37     -0.868587   8 H  s         
+    32      0.665451   6 C  py               24      0.588960   5 H  s         
+    45     -0.589875  10 C  s                 6      0.578128   1 C  s         
+     8      0.538974   1 C  py               22     -0.453360   4 H  s         
+    20     -0.433301   3 H  s                50      0.400049  11 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.835789D-01
+              MO Center= -5.8D-01,  6.0D-02, -2.9D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.673180   1 C  s                45     -1.569895  10 C  s         
+    24     -0.900805   5 H  s                20     -0.787443   3 H  s         
+    39      0.790754   9 H  s                52      0.764381  12 H  s         
+    22     -0.694034   4 H  s                50      0.694099  11 H  s         
+    37      0.302970   8 H  s                 7     -0.298647   1 C  px        
+
+ Vector   22  Occ=0.000000D+00  E= 1.920049D-01
+              MO Center=  6.3D-01, -3.8D-01,  9.6D-02, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.521737   6 C  s                35     -0.929136   7 H  s         
+    37     -0.912826   8 H  s                45     -0.808053  10 C  s         
+    39      0.703970   9 H  s                52      0.601644  12 H  s         
+     6     -0.569514   1 C  s                24      0.567058   5 H  s         
+    20      0.508432   3 H  s                22     -0.450776   4 H  s         
+
+ Vector   23  Occ=0.000000D+00  E= 1.997635D-01
+              MO Center= -4.4D-01, -1.4D-01,  4.7D-02, r^2= 5.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.034701   6 C  s                20     -0.910607   3 H  s         
+    22      0.893688   4 H  s                 9     -0.869521   1 C  pz        
+    50      0.731669  11 H  s                35     -0.657555   7 H  s         
+    48     -0.599960  10 C  pz               39     -0.572535   9 H  s         
+    37     -0.521745   8 H  s                45     -0.470455  10 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.040180D-01
+              MO Center= -7.7D-01,  5.1D-01, -5.4D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50     -1.085676  11 H  s                39      1.043500   9 H  s         
+    20     -0.909582   3 H  s                22      0.878888   4 H  s         
+    48      0.828004  10 C  pz                9     -0.717478   1 C  pz        
+    47      0.570223  10 C  py                8     -0.411201   1 C  py        
+    44      0.213150  10 C  pz               30     -0.199420   6 C  s         
+
+ Vector   25  Occ=0.000000D+00  E= 2.355003D-01
+              MO Center=  2.7D-01, -7.1D-02,  1.1D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.088306  12 H  s                24      1.006187   5 H  s         
+    46      0.880027  10 C  px               37      0.782586   8 H  s         
+    35     -0.704992   7 H  s                 8      0.614812   1 C  py        
+    22     -0.578688   4 H  s                50      0.530295  11 H  s         
+     7     -0.498570   1 C  px               32     -0.482510   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.506290D-01
+              MO Center= -2.5D-01,  5.0D-04, -1.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.869591   2 C  s                 6     -1.138303   1 C  s         
+    45     -1.051244  10 C  s                 7     -0.939753   1 C  px        
+    47      0.920124  10 C  py               30     -0.697875   6 C  s         
+    16     -0.602100   2 C  px                8     -0.584595   1 C  py        
+    48     -0.521707  10 C  pz               18     -0.329983   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.461145D-01
+              MO Center=  2.6D-01, -1.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.812591   2 C  py                7      1.311926   1 C  px        
+    16      1.277810   2 C  px               32     -1.151280   6 C  py        
+     6      1.130707   1 C  s                37      1.122125   8 H  s         
+    45     -1.119300  10 C  s                47      1.122819  10 C  py        
+    35     -1.087415   7 H  s                18     -0.804490   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.358838D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.872338   6 C  s                16     -2.593439   2 C  px        
+    31     -2.404390   6 C  px               15     -2.326185   2 C  s         
+    18     -1.215091   2 C  pz               17      1.205991   2 C  py        
+    32      1.181867   6 C  py               33     -1.103708   6 C  pz        
+     8     -0.856127   1 C  py               46      0.817971  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.494067D-01
+              MO Center= -3.8D-01,  7.9D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.607995  10 C  px                8      0.561674   1 C  py        
+    42      0.463489  10 C  px                4     -0.443600   1 C  py        
+     9     -0.371357   1 C  pz               23      0.370547   5 H  s         
+    51      0.355900  12 H  s                27     -0.309054   6 C  px        
+     5      0.272422   1 C  pz               47     -0.272613  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.908105D-01
+              MO Center= -1.3D-01, -3.0D-01,  8.4D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.965042   1 C  px                3     -0.624272   1 C  px        
+    32     -0.610605   6 C  py               47      0.534476  10 C  py        
+    46     -0.436511  10 C  px               16      0.414098   2 C  px        
+    31     -0.412321   6 C  px               48     -0.382699  10 C  pz        
+    43     -0.354479  10 C  py               34     -0.316027   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.009482D-01
+              MO Center=  3.1D-01, -2.1D-01,  1.1D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.576265   6 C  pz               47      0.575578  10 C  py        
+     9      0.549617   1 C  pz               33      0.481988   6 C  pz        
+    14     -0.431831   2 C  pz               16     -0.333565   2 C  px        
+    43     -0.326023  10 C  py               48      0.323634  10 C  pz        
+     7     -0.302256   1 C  px               13     -0.286153   2 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.117906D-01
+              MO Center=  6.2D-02,  1.9D-01, -7.3D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.803917  10 C  py               16      0.792541   2 C  px        
+    15     -0.692102   2 C  s                48      0.642774  10 C  pz        
+     7      0.605360   1 C  px                8      0.605750   1 C  py        
+    43      0.531616  10 C  py               30     -0.481013   6 C  s         
+    18      0.465978   2 C  pz                3     -0.459682   1 C  px        
+
+ Vector   33  Occ=0.000000D+00  E= 7.680022D-01
+              MO Center= -3.8D-01,  9.2D-02, -1.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.876568   1 C  pz               48     -0.879100  10 C  pz        
+     8      0.544971   1 C  py               44      0.527865  10 C  pz        
+     5     -0.511866   1 C  pz               47     -0.494591  10 C  py        
+    19      0.338222   3 H  s                38     -0.338043   9 H  s         
+     4     -0.330246   1 C  py               21     -0.308531   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.121210D-01
+              MO Center=  7.1D-01, -3.9D-01,  3.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.822806   6 C  pz               29     -0.719954   6 C  pz        
+    32      0.494606   6 C  py               28     -0.436602   6 C  py        
+    18     -0.391459   2 C  pz               14      0.378839   2 C  pz        
+    17     -0.355371   2 C  py               16      0.267553   2 C  px        
+    13      0.258358   2 C  py               48     -0.255181  10 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.418678D-01
+              MO Center=  7.1D-02, -1.7D-01,  8.4D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.044215   2 C  py               47      0.805597  10 C  py        
+     7      0.662993   1 C  px               13     -0.642034   2 C  py        
+    16      0.596565   2 C  px               48     -0.491330  10 C  pz        
+     8      0.472252   1 C  py               18     -0.457402   2 C  pz        
+    34      0.417080   7 H  s                23      0.385274   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.508803D-01
+              MO Center=  1.2D+00, -6.4D-01,  5.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.673190   8 H  s                31      0.656048   6 C  px        
+     7      0.551040   1 C  px               34     -0.553300   7 H  s         
+    12     -0.505997   2 C  px               30      0.507484   6 C  s         
+    27     -0.464013   6 C  px               46      0.342315  10 C  px        
+    16      0.311253   2 C  px               33      0.310992   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.989035D-01
+              MO Center= -9.0D-02,  1.3D-02, -2.9D-03, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.595538   2 C  px               18      1.340325   2 C  pz        
+    30     -1.340959   6 C  s                 9     -0.980317   1 C  pz        
+    46     -0.970333  10 C  px                6      0.772355   1 C  s         
+    45      0.745266  10 C  s                48     -0.636529  10 C  pz        
+     8      0.589864   1 C  py               24      0.566145   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.331980D-01
+              MO Center= -1.4D-01, -1.6D-02, -1.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.053058  10 C  pz                8      1.045186   1 C  py        
+    17     -0.965807   2 C  py               16      0.957873   2 C  px        
+     9      0.912342   1 C  pz               18     -0.820412   2 C  pz        
+    46     -0.748349  10 C  px               47      0.722720  10 C  py        
+    50     -0.674787  11 H  s                22     -0.670276   4 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.733992D-01
+              MO Center= -5.6D-01,  1.8D-01, -3.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.947319   2 C  px               30     -0.760201   6 C  s         
+    18      0.517513   2 C  pz               38      0.504767   9 H  s         
+    19      0.495954   3 H  s                21      0.485359   4 H  s         
+    46     -0.483064  10 C  px               49      0.484340  11 H  s         
+     8      0.455011   1 C  py               17     -0.452611   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.949044D-01
+              MO Center=  1.0D-01, -1.2D-01,  1.5D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.321641  10 C  px               17     -1.049156   2 C  py        
+     8      0.913736   1 C  py               52     -0.790447  12 H  s         
+    24      0.782919   5 H  s                16     -0.770924   2 C  px        
+     9     -0.750926   1 C  pz                6     -0.712041   1 C  s         
+    35      0.697392   7 H  s                37     -0.696661   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042493D+00
+              MO Center= -6.7D-01,  2.2D-01, -4.1D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.706536   3 H  s                18      0.693798   2 C  pz        
+    39      0.662492   9 H  s                50     -0.621228  11 H  s         
+    19     -0.577828   3 H  s                38     -0.580270   9 H  s         
+    22     -0.553446   4 H  s                21      0.534159   4 H  s         
+    49      0.535943  11 H  s                14     -0.387530   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053847D+00
+              MO Center=  8.7D-01, -5.3D-01,  4.9D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.444591   6 C  py               35      1.310366   7 H  s         
+    37     -1.268494   8 H  s                31      0.902367   6 C  px        
+    46     -0.750540  10 C  px               28     -0.719415   6 C  py        
+    33     -0.602870   6 C  pz               22      0.580102   4 H  s         
+     8     -0.563241   1 C  py               24     -0.516148   5 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.076988D+00
+              MO Center= -9.3D-01,  3.0D-01, -6.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.019980   3 H  s                39     -1.014377   9 H  s         
+    50      0.892934  11 H  s                22     -0.882843   4 H  s         
+    38      0.633908   9 H  s                19     -0.624508   3 H  s         
+     9      0.581573   1 C  pz               48     -0.549198  10 C  pz        
+    21      0.522651   4 H  s                49     -0.524188  11 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.087939D+00
+              MO Center= -1.7D-01, -2.2D-01,  1.3D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.828597   5 H  s                51     -0.699717  12 H  s         
+    24     -0.638500   5 H  s                32     -0.631064   6 C  py        
+    17     -0.487803   2 C  py               31     -0.488042   6 C  px        
+    52      0.485417  12 H  s                46      0.470928  10 C  px        
+     7     -0.424320   1 C  px               16     -0.399005   2 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.111202D+00
+              MO Center=  4.0D-01, -8.8D-02,  1.1D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.943925  12 H  s                24      0.907007   5 H  s         
+    51     -0.805886  12 H  s                23     -0.696743   5 H  s         
+    31      0.672037   6 C  px               37     -0.658823   8 H  s         
+    35     -0.608104   7 H  s                27     -0.416788   6 C  px        
+    30      0.396223   6 C  s                 6     -0.376070   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.146885D+00
+              MO Center= -6.7D-01,  3.4D-01, -3.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.862265  12 H  s                 8      0.807713   1 C  py        
+    47      0.779885  10 C  py               24      0.752639   5 H  s         
+    46      0.638393  10 C  px               45      0.596025  10 C  s         
+     6     -0.538740   1 C  s                50     -0.516370  11 H  s         
+    21     -0.507389   4 H  s                49      0.501507  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.169301D+00
+              MO Center=  2.2D-01, -1.9D-01,  1.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.752537   2 C  px               30     -1.673242   6 C  s         
+    31      1.395102   6 C  px               17     -1.359701   2 C  py        
+    18      1.314676   2 C  pz               15      0.713387   2 C  s         
+    35     -0.713080   7 H  s                37     -0.715015   8 H  s         
+     6      0.700363   1 C  s                45      0.684281  10 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.424151D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.288885   6 C  s                26     -1.247492   6 C  s         
+    11     -0.931560   2 C  s                15      0.914491   2 C  s         
+    16     -0.807006   2 C  px               37     -0.622341   8 H  s         
+    35     -0.599490   7 H  s                41     -0.545475  10 C  s         
+     2     -0.540930   1 C  s                45      0.534829  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.511228D+00
+              MO Center=  6.3D-01, -4.2D-01,  3.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.098886   2 C  py               16      2.205767   2 C  px        
+    32     -2.210881   6 C  py               45     -1.450594  10 C  s         
+    31     -1.414304   6 C  px                6      1.346628   1 C  s         
+    18     -1.349594   2 C  pz               33      0.986324   6 C  pz        
+     7      0.859826   1 C  px               35     -0.772829   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742815D+00
+              MO Center=  4.6D-01, -2.6D-01,  1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.736230   6 C  s                 6     -1.976865   1 C  s         
+    45     -1.848254  10 C  s                15     -1.788565   2 C  s         
+    16     -1.753953   2 C  px               26     -1.310958   6 C  s         
+    41      0.961629  10 C  s                 2      0.927059   1 C  s         
+    31     -0.903491   6 C  px               11      0.713760   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.910717D+00
+              MO Center=  4.5D-02, -7.3D-02,  2.4D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.945305   2 C  s                45     -2.756754  10 C  s         
+     6     -2.613792   1 C  s                30     -2.186252   6 C  s         
+    11     -1.625677   2 C  s                41      0.976963  10 C  s         
+     2      0.927278   1 C  s                 7     -0.597587   1 C  px        
+    31      0.569089   6 C  px               52      0.497988  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.035039D+00
+              MO Center= -5.4D-01,  1.4D-01, -2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.115554   1 C  s                45     -3.973171  10 C  s         
+    17      2.196917   2 C  py               16      1.609587   2 C  px        
+     2     -1.516106   1 C  s                41      1.467537  10 C  s         
+    18     -0.959713   2 C  pz               32     -0.864376   6 C  py        
+     7      0.758154   1 C  px               47      0.706932  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16009752 y =  -0.23554294 z =   0.09130322
+
+ moments of inertia (a.u.)
+ ------------------
+         214.667755106983         -22.220673883457         -23.308894591497
+         -22.220673883457         250.967833599674          78.553824824321
+         -23.308894591497          78.553824824321         341.119163734716
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.157738     -2.063374     -2.063374      3.969010
+     1   0 1 0      0.060267      3.528777      3.528777     -6.997288
+     1   0 0 1     -0.111706     -1.143736     -1.143736      2.175767
+
+     2   2 0 0    -19.080580    -71.077405    -71.077405    123.074231
+     2   1 1 0      0.264477     -6.847144     -6.847144     13.958765
+     2   1 0 1      0.160131     -7.062980     -7.062980     14.286091
+     2   0 2 0    -19.376626    -60.802590    -60.802590    102.228554
+     2   0 1 1     -0.799812     24.649991     24.649991    -50.099795
+     2   0 0 2    -20.424750    -31.867853    -31.867853     43.310957
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.251429  -1.554439   0.365608    0.001869   0.001159   0.000286
+   2 C       0.314076  -0.304286   0.215211   -0.000492  -0.000266   0.000841
+   3 H      -2.903538  -2.020501  -1.548671    0.000954   0.000733   0.000249
+   4 H      -3.661614  -0.272671   1.188531   -0.000964  -0.000171  -0.000537
+   5 H      -2.204642  -3.292079   1.483060   -0.000614   0.000133  -0.000255
+   6 C       2.409407  -1.314908   1.184237   -0.000768   0.000363   0.000338
+   7 H       2.422867  -3.109975   2.172372    0.001815   0.000340  -0.001052
+   8 H       4.223108  -0.388261   0.968561   -0.001517  -0.000780  -0.000635
+   9 H      -0.129883   1.764940  -3.256412    0.000100  -0.000282   0.000012
+  10 C       0.363721   2.140027  -1.273560    0.000348  -0.001640   0.002251
+  11 H      -1.022881   3.503117  -0.553088    0.000327   0.000579  -0.001381
+  12 H       2.230937   3.019777  -1.227567   -0.001058  -0.000169  -0.000118
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   6 energy=       -156.372861
+ string: running bead                     7
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:    106.0
+   Time prior to 1st pass:    106.0
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3730008431 -2.76D+02  1.38D-04  5.16D-05   106.0
+ d= 0,ls=0.0,diis     2   -156.3730089430 -8.10D-06  6.71D-05  6.11D-06   106.1
+ d= 0,ls=0.0,diis     3   -156.3730092981 -3.55D-07  3.26D-05  3.48D-06   106.1
+ d= 0,ls=0.0,diis     4   -156.3730097453 -4.47D-07  6.34D-06  1.40D-07   106.1
+
+
+         Total DFT energy =     -156.373009745276
+      One electron energy =     -444.816414697381
+           Coulomb energy =      193.674799890133
+    Exchange-Corr. energy =      -24.593445953918
+ Nuclear repulsion energy =      119.362051015890
+
+ Numeric. integr. density =       31.999995332859
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012979D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.1D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985513   2 C  s                11      0.109974   2 C  s         
+    15     -0.095048   2 C  s                30      0.033037   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011287D+01
+              MO Center= -9.5D-01, -4.8D-01,  4.0D-02, r^2= 9.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.896060   1 C  s                40     -0.412596  10 C  s         
+     2      0.103216   1 C  s                 6     -0.089315   1 C  s         
+    41     -0.049141  10 C  s                45      0.046741  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011219D+01
+              MO Center= -4.8D-02,  7.9D-01, -5.2D-01, r^2= 9.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.895546  10 C  s                 1      0.411509   1 C  s         
+    41      0.101205  10 C  s                45     -0.082140  10 C  s         
+     2      0.044902   1 C  s                 6     -0.032445   1 C  s         
+    10      0.026457   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010121D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985102   6 C  s                26      0.106453   6 C  s         
+    30     -0.081025   6 C  s                15      0.025136   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.035701D-01
+              MO Center=  1.1D-01, -1.4D-01,  5.7D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.333773   2 C  s                 6      0.239958   1 C  s         
+    45      0.238517  10 C  s                30      0.198157   6 C  s         
+    11      0.171932   2 C  s                10     -0.162242   2 C  s         
+    26      0.113305   6 C  s                25     -0.102619   6 C  s         
+     1     -0.099676   1 C  s                40     -0.099995  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.903170D-01
+              MO Center= -4.9D-01,  5.5D-02, -1.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.479838   1 C  s                45     -0.442340  10 C  s         
+     1     -0.157330   1 C  s                 2      0.148824   1 C  s         
+    40      0.144875  10 C  s                41     -0.136745  10 C  s         
+    13     -0.104740   2 C  py               23      0.095855   5 H  s         
+    51     -0.090619  12 H  s                19      0.088817   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.789987D-01
+              MO Center=  4.4D-01, -1.9D-01,  1.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.416276   6 C  s                45     -0.321301  10 C  s         
+     6     -0.259658   1 C  s                26      0.172848   6 C  s         
+    25     -0.163933   6 C  s                12      0.157477   2 C  px        
+    40      0.104969  10 C  s                41     -0.100788  10 C  s         
+    34      0.095643   7 H  s                36      0.094468   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.214409D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.462774   2 C  s                30     -0.282065   6 C  s         
+     6     -0.188517   1 C  s                45     -0.185190  10 C  s         
+    27     -0.177937   6 C  px                3      0.140782   1 C  px        
+    43     -0.140352  10 C  py               11      0.138698   2 C  s         
+    10     -0.134304   2 C  s                34     -0.127511   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.518623D-01
+              MO Center=  4.4D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.218825   6 C  py                3     -0.175239   1 C  px        
+    13      0.157646   2 C  py               34     -0.148733   7 H  s         
+    32      0.140946   6 C  py               36      0.137666   8 H  s         
+    27      0.133225   6 C  px               12      0.125997   2 C  px        
+    42      0.124782  10 C  px               35     -0.119428   7 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.442694D-01
+              MO Center=  1.6D-01, -2.0D-01,  1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.197135   1 C  py               27      0.191809   6 C  px        
+    12     -0.186131   2 C  px               42     -0.182762  10 C  px        
+    23     -0.153764   5 H  s                51     -0.145808  12 H  s         
+     8      0.141127   1 C  py               46     -0.134291  10 C  px        
+    30      0.123728   6 C  s                16     -0.122306   2 C  px        
+
+ Vector   11  Occ=2.000000D+00  E=-4.297787D-01
+              MO Center= -5.7D-01,  1.7D-01, -3.0D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.211866   1 C  pz               44      0.209724  10 C  pz        
+     9      0.155941   1 C  pz               48      0.155120  10 C  pz        
+    19     -0.140217   3 H  s                38     -0.140225   9 H  s         
+    14      0.135177   2 C  pz               21      0.134633   4 H  s         
+    49      0.131865  11 H  s                 4      0.129701   1 C  py        
+
+ Vector   12  Occ=2.000000D+00  E=-3.835893D-01
+              MO Center= -7.2D-01,  2.6D-01, -4.0D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.239705   1 C  pz               44     -0.234148  10 C  pz        
+     9      0.192014   1 C  pz               48     -0.187112  10 C  pz        
+    38      0.169346   9 H  s                19     -0.165370   3 H  s         
+    21      0.156139   4 H  s                39      0.154580   9 H  s         
+    49     -0.153606  11 H  s                20     -0.150310   3 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.690405D-01
+              MO Center=  5.8D-02, -6.3D-02,  3.6D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.248831  10 C  px                4      0.195951   1 C  py        
+    46      0.196122  10 C  px               51      0.176151  12 H  s         
+    23     -0.171345   5 H  s                52      0.166185  12 H  s         
+    24     -0.162365   5 H  s                 8      0.154324   1 C  py        
+    28     -0.154902   6 C  py                5     -0.126171   1 C  pz        
+
+ Vector   14  Occ=2.000000D+00  E=-3.652808D-01
+              MO Center= -1.0D-01, -3.7D-02, -2.4D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.228864   2 C  px               27     -0.207531   6 C  px        
+     3     -0.205375   1 C  px               42     -0.177470  10 C  px        
+     7     -0.158226   1 C  px               46     -0.152335  10 C  px        
+    16      0.144092   2 C  px               50      0.116264  11 H  s         
+    22      0.114584   4 H  s                31     -0.114164   6 C  px        
+
+ Vector   15  Occ=2.000000D+00  E=-3.347245D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.227175   2 C  py               43     -0.217566  10 C  py        
+     3     -0.202025   1 C  px               47     -0.169553  10 C  py        
+    12      0.156155   2 C  px               17      0.155945   2 C  py        
+     7     -0.154458   1 C  px               35      0.154079   7 H  s         
+    37     -0.153931   8 H  s                 4     -0.152573   1 C  py        
+
+ Vector   16  Occ=2.000000D+00  E=-2.416466D-01
+              MO Center=  5.9D-01, -3.7D-01,  2.9D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.327479   6 C  pz               29      0.301864   6 C  pz        
+    18      0.267861   2 C  pz               14      0.262641   2 C  pz        
+    32      0.183020   6 C  py               28      0.169799   6 C  py        
+    13      0.155757   2 C  py               17      0.153776   2 C  py        
+    39      0.128774   9 H  s                20      0.127740   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.552781D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.6D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.551397   6 C  pz               18      0.521028   2 C  pz        
+    14      0.319111   2 C  pz               17      0.311823   2 C  py        
+    32     -0.311495   6 C  py               29     -0.294390   6 C  pz        
+    39      0.285562   9 H  s                20      0.280935   3 H  s         
+    22     -0.245944   4 H  s                50     -0.236444  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.203187D-01
+              MO Center= -2.1D-01,  4.0D-02, -1.2D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.252375   1 C  s                45      1.234025  10 C  s         
+    52     -0.694754  12 H  s                24     -0.678054   5 H  s         
+    30      0.653581   6 C  s                22     -0.644186   4 H  s         
+    20     -0.630771   3 H  s                50     -0.633814  11 H  s         
+    39     -0.618955   9 H  s                37     -0.536599   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.583105D-01
+              MO Center= -1.6D-01,  1.9D-01, -1.6D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.844497  12 H  s                46     -0.811528  10 C  px        
+    24      0.749772   5 H  s                50     -0.687843  11 H  s         
+    22     -0.657855   4 H  s                39     -0.654472   9 H  s         
+    20     -0.584275   3 H  s                37      0.545426   8 H  s         
+     8      0.506803   1 C  py                7     -0.444896   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.668047D-01
+              MO Center=  4.9D-01, -5.2D-01,  3.7D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.017462   7 H  s                37     -0.885500   8 H  s         
+    32      0.661525   6 C  py               45     -0.582767  10 C  s         
+    24      0.579592   5 H  s                 6      0.573434   1 C  s         
+     8      0.534532   1 C  py               22     -0.440870   4 H  s         
+    20     -0.427562   3 H  s                52     -0.401777  12 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.835170D-01
+              MO Center= -5.8D-01,  8.8D-02, -2.8D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.667912   1 C  s                45     -1.583599  10 C  s         
+    24     -0.885847   5 H  s                39      0.783375   9 H  s         
+    20     -0.774815   3 H  s                52      0.775271  12 H  s         
+    22     -0.713236   4 H  s                50      0.706563  11 H  s         
+     7     -0.304157   1 C  px               47     -0.296493  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.929905D-01
+              MO Center=  7.2D-01, -4.4D-01,  1.7D-01, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.592145   6 C  s                35     -0.969328   7 H  s         
+    37     -0.942210   8 H  s                45     -0.807967  10 C  s         
+    39      0.637684   9 H  s                52      0.624255  12 H  s         
+     6     -0.615497   1 C  s                24      0.597025   5 H  s         
+    20      0.477030   3 H  s                 8      0.398233   1 C  py        
+
+ Vector   23  Occ=0.000000D+00  E= 1.991163D-01
+              MO Center= -4.8D-01, -1.5D-02, -2.8D-02, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.941990   6 C  s                20     -0.888697   3 H  s         
+    22      0.891995   4 H  s                 9     -0.852151   1 C  pz        
+    50      0.799963  11 H  s                48     -0.665017  10 C  pz        
+    39     -0.659034   9 H  s                35     -0.593955   7 H  s         
+    37     -0.485415   8 H  s                45     -0.432235  10 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.039127D-01
+              MO Center= -8.3D-01,  4.6D-01, -5.2D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.056057  11 H  s                39     -1.027852   9 H  s         
+    20      0.943496   3 H  s                22     -0.917278   4 H  s         
+    48     -0.816596  10 C  pz                9      0.749382   1 C  pz        
+    47     -0.543065  10 C  py                8      0.431618   1 C  py        
+    44     -0.210539  10 C  pz                5      0.196504   1 C  pz        
+
+ Vector   25  Occ=0.000000D+00  E= 2.356076D-01
+              MO Center=  2.7D-01, -9.8D-02,  1.1D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.082623  12 H  s                24      1.015870   5 H  s         
+    46      0.881152  10 C  px               37      0.778805   8 H  s         
+    35     -0.714041   7 H  s                 8      0.604842   1 C  py        
+    22     -0.555819   4 H  s                50      0.520614  11 H  s         
+     7     -0.510416   1 C  px               32     -0.485838   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.505308D-01
+              MO Center= -2.5D-01,  4.7D-03, -1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.868855   2 C  s                 6     -1.131112   1 C  s         
+    45     -1.058917  10 C  s                 7     -0.931318   1 C  px        
+    47      0.926839  10 C  py               30     -0.696403   6 C  s         
+    16     -0.602069   2 C  px                8     -0.591796   1 C  py        
+    48     -0.521261  10 C  pz               18     -0.320351   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.460613D-01
+              MO Center=  2.5D-01, -1.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.814653   2 C  py                7      1.312726   1 C  px        
+    16      1.279092   2 C  px               32     -1.150226   6 C  py        
+     6      1.131863   1 C  s                37      1.119256   8 H  s         
+    45     -1.123080  10 C  s                47      1.123224  10 C  py        
+    35     -1.091141   7 H  s                18     -0.805265   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.363531D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.870221   6 C  s                16     -2.583044   2 C  px        
+    31     -2.400976   6 C  px               15     -2.328900   2 C  s         
+    18     -1.226499   2 C  pz               17      1.208682   2 C  py        
+    32      1.171577   6 C  py               33     -1.123596   6 C  pz        
+     8     -0.852738   1 C  py               46      0.818492  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.492818D-01
+              MO Center= -3.8D-01,  8.3D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.613573  10 C  px                8      0.566392   1 C  py        
+    42      0.466403  10 C  px                4     -0.446642   1 C  py        
+     9     -0.367417   1 C  pz               23      0.368912   5 H  s         
+    51      0.357385  12 H  s                27     -0.303896   6 C  px        
+     5      0.271433   1 C  pz               15     -0.269199   2 C  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.911489D-01
+              MO Center= -1.1D-01, -2.7D-01,  7.2D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.949632   1 C  px                3     -0.612150   1 C  px        
+    32     -0.608327   6 C  py               47      0.558630  10 C  py        
+    46     -0.425413  10 C  px               31     -0.415913   6 C  px        
+    48     -0.395411  10 C  pz               16      0.388505   2 C  px        
+    43     -0.370285  10 C  py               17      0.315968   2 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.013325D-01
+              MO Center=  3.3D-01, -2.4D-01,  1.3D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.572095   6 C  pz                9      0.541375   1 C  pz        
+    47      0.509330  10 C  py               33      0.484238   6 C  pz        
+    14     -0.445965   2 C  pz               48      0.370992  10 C  pz        
+    13     -0.289134   2 C  py               43     -0.285770  10 C  py        
+     7     -0.272845   1 C  px               16     -0.268770   2 C  px        
+
+ Vector   32  Occ=0.000000D+00  E= 7.114389D-01
+              MO Center=  2.7D-02,  1.7D-01, -8.4D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.825579   2 C  px               47     -0.828594  10 C  py        
+    15     -0.701549   2 C  s                 7      0.645945   1 C  px        
+    48      0.612899  10 C  pz                8      0.601067   1 C  py        
+    43      0.544386  10 C  py               30     -0.497807   6 C  s         
+     3     -0.486686   1 C  px               18      0.468986   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.680911D-01
+              MO Center= -3.8D-01,  8.7D-02, -1.3D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.880280   1 C  pz               48     -0.879560  10 C  pz        
+     8      0.539870   1 C  py               44      0.524551  10 C  pz        
+     5     -0.513807   1 C  pz               47     -0.502342  10 C  py        
+    19      0.334531   3 H  s                38     -0.333389   9 H  s         
+     4     -0.324118   1 C  py               21     -0.312736   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.125674D-01
+              MO Center=  7.1D-01, -4.0D-01,  3.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.827501   6 C  pz               29     -0.721547   6 C  pz        
+    32      0.495660   6 C  py               28     -0.435290   6 C  py        
+    18     -0.422833   2 C  pz               14      0.392253   2 C  pz        
+    17     -0.343259   2 C  py               13      0.257419   2 C  py        
+    38     -0.251518   9 H  s                19     -0.245667   3 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.423961D-01
+              MO Center=  4.5D-02, -1.5D-01,  6.2D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.043960   2 C  py               47      0.810936  10 C  py        
+     7      0.674066   1 C  px               13     -0.639186   2 C  py        
+    16      0.619649   2 C  px               48     -0.485575  10 C  pz        
+     8      0.481917   1 C  py               18     -0.461305   2 C  pz        
+    34      0.395256   7 H  s                23      0.388075   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.505120D-01
+              MO Center=  1.2D+00, -6.6D-01,  5.9D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.675375   8 H  s                31      0.659216   6 C  px        
+    34     -0.567135   7 H  s                 7      0.530648   1 C  px        
+    30      0.515851   6 C  s                12     -0.493657   2 C  px        
+    27     -0.467115   6 C  px               46      0.339862  10 C  px        
+    33      0.312160   6 C  pz               16      0.284840   2 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.998429D-01
+              MO Center= -1.0D-01,  1.0D-02, -1.9D-02, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.680096   2 C  px               30     -1.402284   6 C  s         
+    18      1.255442   2 C  pz               46     -1.038639  10 C  px        
+     9     -0.915663   1 C  pz                6      0.792894   1 C  s         
+    45      0.766960  10 C  s                 8      0.663537   1 C  py        
+    24      0.584735   5 H  s                52      0.573750  12 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.319760D-01
+              MO Center= -1.4D-01, -2.1D-02, -9.3D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.112243  10 C  pz                9      1.000096   1 C  pz        
+     8      0.982713   1 C  py               18     -0.934434   2 C  pz        
+    17     -0.929227   2 C  py               16      0.808153   2 C  px        
+    47      0.734727  10 C  py               50     -0.649020  11 H  s         
+    22     -0.644852   4 H  s                46     -0.644585  10 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 9.732518D-01
+              MO Center= -5.6D-01,  1.8D-01, -3.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.944583   2 C  px               30     -0.757371   6 C  s         
+    18      0.505887   2 C  pz               38      0.502723   9 H  s         
+    19      0.495361   3 H  s                21      0.487273   4 H  s         
+    46     -0.484563  10 C  px               49      0.486603  11 H  s         
+    17     -0.456561   2 C  py                8      0.453508   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.947521D-01
+              MO Center=  1.0D-01, -1.2D-01,  2.0D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.326380  10 C  px               17     -1.048821   2 C  py        
+     8      0.922196   1 C  py               52     -0.787955  12 H  s         
+    24      0.781692   5 H  s                16     -0.765869   2 C  px        
+     9     -0.738261   1 C  pz                6     -0.711106   1 C  s         
+    35      0.695368   7 H  s                37     -0.695426   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042902D+00
+              MO Center= -7.0D-01,  2.3D-01, -4.0D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.698455   3 H  s                18      0.690417   2 C  pz        
+    39      0.655603   9 H  s                50     -0.626253  11 H  s         
+    22     -0.582916   4 H  s                19     -0.578508   3 H  s         
+    38     -0.575833   9 H  s                21      0.545568   4 H  s         
+    49      0.542731  11 H  s                14     -0.387219   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053837D+00
+              MO Center=  9.0D-01, -5.4D-01,  4.9D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.450910   6 C  py               35      1.316867   7 H  s         
+    37     -1.285174   8 H  s                31      0.929759   6 C  px        
+    46     -0.748500  10 C  px               28     -0.721784   6 C  py        
+    33     -0.615366   6 C  pz                8     -0.556925   1 C  py        
+    22      0.536225   4 H  s                24     -0.514620   5 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.076954D+00
+              MO Center= -9.6D-01,  3.3D-01, -6.2D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.007243   3 H  s                39     -1.005762   9 H  s         
+    50      0.912166  11 H  s                22     -0.902042   4 H  s         
+    38      0.625358   9 H  s                19     -0.615414   3 H  s         
+     9      0.585274   1 C  pz               48     -0.560956  10 C  pz        
+    49     -0.541373  11 H  s                21      0.537528   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.087382D+00
+              MO Center= -1.4D-01, -1.8D-01,  9.4D-02, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.815051   5 H  s                51     -0.719782  12 H  s         
+    24     -0.624112   5 H  s                32     -0.617902   6 C  py        
+    52      0.510513  12 H  s                17     -0.496403   2 C  py        
+    31     -0.468014   6 C  px               46      0.466092  10 C  px        
+     7     -0.412415   1 C  px               16     -0.397005   2 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110895D+00
+              MO Center=  3.7D-01, -1.3D-01,  1.2D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.943585  12 H  s                24      0.919742   5 H  s         
+    51     -0.795620  12 H  s                23     -0.716420   5 H  s         
+    31      0.667215   6 C  px               37     -0.652048   8 H  s         
+    35     -0.605786   7 H  s                27     -0.414975   6 C  px        
+    30      0.396683   6 C  s                 6     -0.362626   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.146255D+00
+              MO Center= -6.7D-01,  3.2D-01, -3.7D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.857507  12 H  s                 8      0.808907   1 C  py        
+    24      0.764426   5 H  s                47      0.765350  10 C  py        
+    46      0.642454  10 C  px               45      0.588505  10 C  s         
+     6     -0.542326   1 C  s                21     -0.501414   4 H  s         
+    50     -0.501435  11 H  s                49      0.496415  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.169077D+00
+              MO Center=  2.4D-01, -2.0D-01,  1.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.751227   2 C  px               30     -1.670726   6 C  s         
+    31      1.398693   6 C  px               17     -1.352721   2 C  py        
+    18      1.328239   2 C  pz               35     -0.719699   7 H  s         
+    37     -0.721408   8 H  s                15      0.713326   2 C  s         
+     6      0.695268   1 C  s                45      0.684103  10 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.423837D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.287067   6 C  s                26     -1.246932   6 C  s         
+    11     -0.931840   2 C  s                15      0.914781   2 C  s         
+    16     -0.801851   2 C  px               37     -0.619993   8 H  s         
+    35     -0.601600   7 H  s                41     -0.545133  10 C  s         
+     2     -0.541491   1 C  s                45      0.530420  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.512595D+00
+              MO Center=  6.4D-01, -4.2D-01,  3.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.101804   2 C  py               16      2.204031   2 C  px        
+    32     -2.202643   6 C  py               31     -1.434347   6 C  px        
+    45     -1.436731  10 C  s                 6      1.353435   1 C  s         
+    18     -1.356901   2 C  pz               33      0.983889   6 C  pz        
+     7      0.865215   1 C  px               35     -0.766359   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742694D+00
+              MO Center=  4.5D-01, -2.7D-01,  1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.741406   6 C  s                 6     -1.961582   1 C  s         
+    45     -1.858163  10 C  s                15     -1.792977   2 C  s         
+    16     -1.734495   2 C  px               26     -1.312657   6 C  s         
+    41      0.957777  10 C  s                 2      0.928778   1 C  s         
+    31     -0.916667   6 C  px               18     -0.733765   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.911329D+00
+              MO Center=  4.3D-02, -8.0D-02,  2.2D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.947007   2 C  s                45     -2.743499  10 C  s         
+     6     -2.630077   1 C  s                30     -2.187566   6 C  s         
+    11     -1.624674   2 C  s                41      0.972956  10 C  s         
+     2      0.934483   1 C  s                 7     -0.600635   1 C  px        
+    31      0.572497   6 C  px               52      0.499718  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.035359D+00
+              MO Center= -5.3D-01,  1.4D-01, -2.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.109148   1 C  s                45     -3.995428  10 C  s         
+    17      2.213689   2 C  py               16      1.611048   2 C  px        
+     2     -1.510743   1 C  s                41      1.471966  10 C  s         
+    18     -0.969882   2 C  pz               32     -0.868052   6 C  py        
+     7      0.759464   1 C  px               47      0.712069  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16081005 y =  -0.23632831 z =   0.08810430
+
+ moments of inertia (a.u.)
+ ------------------
+         215.035740622731         -22.356188382847         -23.420274789969
+         -22.356188382847         250.875154030575          78.712295161800
+         -23.420274789969          78.712295161800         340.940393343971
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.158901     -2.071110     -2.071110      3.983319
+     1   0 1 0      0.064676      3.537790      3.537790     -7.010905
+     1   0 0 1     -0.103651     -1.107304     -1.107304      2.110957
+
+     2   2 0 0    -19.087486    -70.977148    -70.977148    122.866810
+     2   1 1 0      0.274863     -6.889547     -6.889547     14.053957
+     2   1 0 1      0.172963     -7.095146     -7.095146     14.363256
+     2   0 2 0    -19.388064    -60.850440    -60.850440    102.312816
+     2   0 1 1     -0.802923     24.693214     24.693214    -50.189352
+     2   0 0 2    -20.407952    -31.938322    -31.938322     43.468692
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.248972  -1.556925   0.363249    0.001829   0.001064   0.000180
+   2 C       0.317211  -0.308441   0.201597   -0.000399  -0.000260   0.000634
+   3 H      -2.927768  -2.006647  -1.545665    0.000695   0.000575   0.000232
+   4 H      -3.644607  -0.279084   1.216529   -0.000751  -0.000140  -0.000436
+   5 H      -2.191026  -3.303265   1.466569   -0.000517   0.000154  -0.000247
+   6 C       2.407839  -1.314327   1.185316   -0.000732   0.000352   0.000181
+   7 H       2.408540  -3.102272   2.186265    0.001518   0.000478  -0.000884
+   8 H       4.223825  -0.388683   0.983531   -0.001385  -0.000731  -0.000437
+   9 H      -0.175082   1.787951  -3.252553    0.000115  -0.000143  -0.000052
+  10 C       0.363986   2.140996  -1.277819    0.000292  -0.001679   0.002035
+  11 H      -0.992057   3.512178  -0.514666    0.000325   0.000473  -0.001089
+  12 H       2.241113   3.001098  -1.263110   -0.000990  -0.000142  -0.000116
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   7 energy=       -156.373010
+ string: running bead                     8
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:    106.4
+   Time prior to 1st pass:    106.4
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3731221295 -2.76D+02  1.17D-04  3.76D-05   106.5
+ d= 0,ls=0.0,diis     2   -156.3731285863 -6.46D-06  5.57D-05  4.08D-06   106.5
+ d= 0,ls=0.0,diis     3   -156.3731287863 -2.00D-07  2.81D-05  2.68D-06   106.5
+ d= 0,ls=0.0,diis     4   -156.3731291260 -3.40D-07  6.04D-06  1.39D-07   106.6
+
+
+         Total DFT energy =     -156.373129126000
+      One electron energy =     -444.765041190271
+           Coulomb energy =      193.648820399122
+    Exchange-Corr. energy =      -24.592603661486
+ Nuclear repulsion energy =      119.335695326636
+
+ Numeric. integr. density =       31.999995675793
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012981D+01
+              MO Center=  1.7D-01, -1.7D-01,  9.9D-02, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985511   2 C  s                11      0.109966   2 C  s         
+    15     -0.095017   2 C  s                30      0.033076   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011290D+01
+              MO Center= -8.8D-01, -3.8D-01, -5.6D-03, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.867997   1 C  s                40     -0.468856  10 C  s         
+     2      0.100128   1 C  s                 6     -0.086998   1 C  s         
+    41     -0.055483  10 C  s                45      0.051860  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011229D+01
+              MO Center= -1.2D-01,  6.9D-01, -4.8D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.867419  10 C  s                 1      0.467805   1 C  s         
+    41      0.097877  10 C  s                45     -0.079089  10 C  s         
+     2      0.051397   1 C  s                 6     -0.038020   1 C  s         
+    10      0.027140   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010128D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985101   6 C  s                26      0.106451   6 C  s         
+    30     -0.081027   6 C  s                15      0.025155   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.034174D-01
+              MO Center=  1.1D-01, -1.4D-01,  5.6D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.333595   2 C  s                 6      0.239695   1 C  s         
+    45      0.238731  10 C  s                30      0.198471   6 C  s         
+    11      0.171941   2 C  s                10     -0.162223   2 C  s         
+    26      0.113464   6 C  s                25     -0.102770   6 C  s         
+     1     -0.099623   1 C  s                40     -0.099885  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.903018D-01
+              MO Center= -4.8D-01,  7.6D-02, -2.0D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.474970   1 C  s                45     -0.448020  10 C  s         
+     1     -0.155720   1 C  s                 2      0.147275   1 C  s         
+    40      0.146770  10 C  s                41     -0.138595  10 C  s         
+    13     -0.106361   2 C  py               23      0.095177   5 H  s         
+    51     -0.091422  12 H  s                19      0.087651   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.788960D-01
+              MO Center=  4.2D-01, -2.1D-01,  1.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.416552   6 C  s                45     -0.313223  10 C  s         
+     6     -0.269065   1 C  s                26      0.172913   6 C  s         
+    25     -0.163997   6 C  s                12      0.158721   2 C  px        
+    40      0.102371  10 C  s                41     -0.098357  10 C  s         
+    34      0.095528   7 H  s                36      0.094681   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.212914D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.463018   2 C  s                30     -0.282242   6 C  s         
+     6     -0.187891   1 C  s                45     -0.185504  10 C  s         
+    27     -0.177428   6 C  px                3      0.140417   1 C  px        
+    43     -0.140492  10 C  py               11      0.138755   2 C  s         
+    10     -0.134365   2 C  s                34     -0.127219   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.518930D-01
+              MO Center=  4.4D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.216742   6 C  py                3     -0.174787   1 C  px        
+    13      0.159128   2 C  py               34     -0.147241   7 H  s         
+    32      0.139704   6 C  py               36      0.139603   8 H  s         
+    27      0.137926   6 C  px               12      0.122247   2 C  px        
+    42      0.121418  10 C  px               35     -0.118452   7 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.440604D-01
+              MO Center=  1.6D-01, -1.9D-01,  1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.196724   1 C  py               12     -0.188846   2 C  px        
+    27      0.188524   6 C  px               42     -0.186268  10 C  px        
+    23     -0.152867   5 H  s                51     -0.147169  12 H  s         
+     8      0.140775   1 C  py               46     -0.136861  10 C  px        
+    16     -0.124368   2 C  px               30      0.124129   6 C  s         
+
+ Vector   11  Occ=2.000000D+00  E=-4.297651D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.212279   1 C  pz               44      0.210943  10 C  pz        
+     9      0.156363   1 C  pz               48      0.155920  10 C  pz        
+    19     -0.139002   3 H  s                38     -0.139208   9 H  s         
+    14      0.135348   2 C  pz               21      0.135502   4 H  s         
+    49      0.133651  11 H  s                 4      0.128629   1 C  py        
+
+ Vector   12  Occ=2.000000D+00  E=-3.837494D-01
+              MO Center= -7.3D-01,  2.6D-01, -3.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.238852   1 C  pz               44     -0.235175  10 C  pz        
+     9      0.191313   1 C  pz               48     -0.188083  10 C  pz        
+    38      0.166790   9 H  s                19     -0.163965   3 H  s         
+    21      0.158266   4 H  s                49     -0.156437  11 H  s         
+    39      0.152058   9 H  s                20     -0.149068   3 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.690288D-01
+              MO Center=  5.0D-02, -8.6D-02,  3.4D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.246271  10 C  px                4      0.196002   1 C  py        
+    46      0.193992  10 C  px               51      0.175039  12 H  s         
+    23     -0.172953   5 H  s                52      0.165272  12 H  s         
+    24     -0.163802   5 H  s                 8      0.154559   1 C  py        
+    28     -0.154059   6 C  py                5     -0.129163   1 C  pz        
+
+ Vector   14  Occ=2.000000D+00  E=-3.651080D-01
+              MO Center= -9.2D-02, -2.9D-02, -3.6D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.228226   2 C  px               27     -0.205548   6 C  px        
+     3     -0.204524   1 C  px               42     -0.179680  10 C  px        
+     7     -0.157792   1 C  px               46     -0.154068  10 C  px        
+    16      0.143688   2 C  px               50      0.114579  11 H  s         
+    31     -0.112922   6 C  px               22      0.112179   4 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.347304D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.227065   2 C  py               43     -0.219036  10 C  py        
+     3     -0.203219   1 C  px               47     -0.170840  10 C  py        
+    12      0.156914   2 C  px                7     -0.155413   1 C  px        
+    17      0.156065   2 C  py               35      0.153874   7 H  s         
+    37     -0.153748   8 H  s                 4     -0.151220   1 C  py        
+
+ Vector   16  Occ=2.000000D+00  E=-2.417051D-01
+              MO Center=  5.9D-01, -3.7D-01,  2.9D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.325342   6 C  pz               29      0.300083   6 C  pz        
+    18      0.266618   2 C  pz               14      0.262629   2 C  pz        
+    32      0.185588   6 C  py               28      0.171898   6 C  py        
+    13      0.155798   2 C  py               17      0.154839   2 C  py        
+    39      0.127758   9 H  s                20      0.126937   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.562225D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.6D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.548892   6 C  pz               18      0.522122   2 C  pz        
+    14      0.318756   2 C  pz               32     -0.315341   6 C  py        
+    17      0.311562   2 C  py               29     -0.293550   6 C  pz        
+    39      0.277446   9 H  s                20      0.274141   3 H  s         
+    22     -0.251587   4 H  s                50     -0.244825  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.202470D-01
+              MO Center= -2.1D-01,  3.2D-02, -1.1D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.248432   1 C  s                45      1.234909  10 C  s         
+    52     -0.695312  12 H  s                24     -0.683038   5 H  s         
+    30      0.656206   6 C  s                22     -0.637415   4 H  s         
+    20     -0.629143   3 H  s                50     -0.629947  11 H  s         
+    39     -0.620083   9 H  s                37     -0.533627   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.581820D-01
+              MO Center= -1.9D-01,  1.5D-01, -1.6D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.829960  12 H  s                46     -0.806758  10 C  px        
+    24      0.758191   5 H  s                50     -0.678577  11 H  s         
+    39     -0.660352   9 H  s                22     -0.655419   4 H  s         
+    20     -0.606453   3 H  s                37      0.522697   8 H  s         
+     8      0.515492   1 C  py                7     -0.444345   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.666047D-01
+              MO Center=  5.2D-01, -4.8D-01,  3.5D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.002265   7 H  s                37     -0.905250   8 H  s         
+    32      0.656007   6 C  py               45     -0.571481  10 C  s         
+     6      0.566014   1 C  s                24      0.565234   5 H  s         
+     8      0.526226   1 C  py               52     -0.430873  12 H  s         
+    22     -0.422679   4 H  s                20     -0.417761   3 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.833805D-01
+              MO Center= -5.8D-01,  1.2D-01, -2.8D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.660553   1 C  s                45     -1.599764  10 C  s         
+    24     -0.866572   5 H  s                52      0.786710  12 H  s         
+    39      0.775612   9 H  s                20     -0.764708   3 H  s         
+    22     -0.730742   4 H  s                50      0.721350  11 H  s         
+     7     -0.308496   1 C  px               47     -0.303766  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.938266D-01
+              MO Center=  8.6D-01, -5.2D-01,  2.8D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.686096   6 C  s                35     -1.019510   7 H  s         
+    37     -0.990155   8 H  s                45     -0.818184  10 C  s         
+     6     -0.676382   1 C  s                52      0.656756  12 H  s         
+    24      0.636949   5 H  s                39      0.536653   9 H  s         
+    20      0.412542   3 H  s                18     -0.366695   2 C  pz        
+
+ Vector   23  Occ=0.000000D+00  E= 1.984730D-01
+              MO Center= -5.9D-01,  1.1D-01, -1.3D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22     -0.912045   4 H  s                20      0.892846   3 H  s         
+    50     -0.859710  11 H  s                 9      0.851079   1 C  pz        
+    30     -0.772352   6 C  s                39      0.752020   9 H  s         
+    48      0.729270  10 C  pz               35      0.483426   7 H  s         
+    47      0.439950  10 C  py                8      0.410785   1 C  py        
+
+ Vector   24  Occ=0.000000D+00  E= 2.038105D-01
+              MO Center= -8.7D-01,  4.2D-01, -5.0D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.033175  11 H  s                39     -1.015994   9 H  s         
+    20      0.964704   3 H  s                22     -0.944699   4 H  s         
+    48     -0.809566  10 C  pz                9      0.769911   1 C  pz        
+    47     -0.520110  10 C  py                8      0.447514   1 C  py        
+    44     -0.209096  10 C  pz                5      0.201205   1 C  pz        
+
+ Vector   25  Occ=0.000000D+00  E= 2.356336D-01
+              MO Center=  2.6D-01, -1.3D-01,  1.1D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.074514  12 H  s                24      1.026392   5 H  s         
+    46      0.880557  10 C  px               37      0.772263   8 H  s         
+    35     -0.724676   7 H  s                 8      0.595465   1 C  py        
+    22     -0.534265   4 H  s                 7     -0.523645   1 C  px        
+    50      0.509832  11 H  s                32     -0.488305   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.501728D-01
+              MO Center= -2.4D-01,  1.0D-02, -1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.863560   2 C  s                 6     -1.119083   1 C  s         
+    45     -1.066215  10 C  s                47      0.932273  10 C  py        
+     7     -0.920450   1 C  px               30     -0.696529   6 C  s         
+     8     -0.598368   1 C  py               16     -0.599480   2 C  px        
+    48     -0.520926  10 C  pz               18     -0.310564   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.458329D-01
+              MO Center=  2.5D-01, -2.0D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.814777   2 C  py                7      1.311626   1 C  px        
+    16      1.277798   2 C  px               32     -1.147959   6 C  py        
+     6      1.130789   1 C  s                45     -1.125114  10 C  s         
+    37      1.115765   8 H  s                47      1.121337  10 C  py        
+    35     -1.095499   7 H  s                18     -0.805768   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.366035D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.865986   6 C  s                16     -2.568523   2 C  px        
+    31     -2.394421   6 C  px               15     -2.332121   2 C  s         
+    18     -1.237522   2 C  pz               17      1.210159   2 C  py        
+    32      1.160379   6 C  py               33     -1.143404   6 C  pz        
+     8     -0.847341   1 C  py               46      0.817485  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.490983D-01
+              MO Center= -3.8D-01,  8.8D-02, -1.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.620004  10 C  px                8      0.571736   1 C  py        
+    42      0.469139  10 C  px                4     -0.449992   1 C  py        
+    23      0.366846   5 H  s                 9     -0.363634   1 C  pz        
+    51      0.358733  12 H  s                27     -0.298418   6 C  px        
+     5      0.270478   1 C  pz               15     -0.269656   2 C  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.915759D-01
+              MO Center= -8.3D-02, -2.2D-01,  5.5D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.932124   1 C  px               32     -0.606960   6 C  py        
+     3     -0.597261   1 C  px               47      0.586949  10 C  py        
+    31     -0.420224   6 C  px               46     -0.412718  10 C  px        
+    48     -0.412765  10 C  pz               43     -0.388881  10 C  py        
+    16      0.359094   2 C  px               17      0.334983   2 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.016213D-01
+              MO Center=  3.4D-01, -2.5D-01,  1.5D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.563141   6 C  pz                9      0.530191   1 C  pz        
+    33      0.484800   6 C  pz               14     -0.458627   2 C  pz        
+    47      0.438462  10 C  py               48      0.418566  10 C  pz        
+    13     -0.290242   2 C  py               32      0.271623   6 C  py        
+     5     -0.267227   1 C  pz               28     -0.266847   6 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.110390D-01
+              MO Center= -1.6D-02,  1.3D-01, -8.9D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.856169   2 C  px               47     -0.846995  10 C  py        
+    15     -0.710160   2 C  s                 7      0.691058   1 C  px        
+     8      0.593045   1 C  py               48      0.574728  10 C  pz        
+    43      0.552780  10 C  py                3     -0.516158   1 C  px        
+    30     -0.511333   6 C  s                18      0.468422   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.681820D-01
+              MO Center= -3.7D-01,  8.3D-02, -1.4D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.882676   1 C  pz               48     -0.880817  10 C  pz        
+     8      0.534859   1 C  py               44      0.521484  10 C  pz        
+     5     -0.515175   1 C  pz               47     -0.509828  10 C  py        
+    19      0.330252   3 H  s                38     -0.329134   9 H  s         
+     4     -0.317974   1 C  py               21     -0.316381   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.128512D-01
+              MO Center=  7.2D-01, -4.1D-01,  3.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.831040   6 C  pz               29     -0.723104   6 C  pz        
+    32      0.496474   6 C  py               18     -0.451885   2 C  pz        
+    28     -0.434122   6 C  py               14      0.403586   2 C  pz        
+    17     -0.328934   2 C  py               13      0.255376   2 C  py        
+    38     -0.249684   9 H  s                19     -0.244469   3 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.427214D-01
+              MO Center=  7.2D-03, -1.2D-01,  3.3D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.045188   2 C  py               47      0.814228  10 C  py        
+     7      0.694164   1 C  px               16      0.650436   2 C  px        
+    13     -0.634378   2 C  py                8      0.492536   1 C  py        
+    48     -0.477506  10 C  pz               18     -0.464475   2 C  pz        
+    23      0.392378   5 H  s                51     -0.375064  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.499754D-01
+              MO Center=  1.2D+00, -6.8D-01,  6.1D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.675809   8 H  s                31      0.663331   6 C  px        
+    34     -0.588788   7 H  s                30      0.524464   6 C  s         
+     7      0.492403   1 C  px               12     -0.472899   2 C  px        
+    27     -0.470679   6 C  px               46      0.333503  10 C  px        
+    33      0.316189   6 C  pz               32     -0.273395   6 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 9.005639D-01
+              MO Center= -1.1D-01,  2.0D-03, -3.5D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.747069   2 C  px               30     -1.446671   6 C  s         
+    18      1.150918   2 C  pz               46     -1.099150  10 C  px        
+     9     -0.833295   1 C  pz                6      0.804711   1 C  s         
+    45      0.784002  10 C  s                 8      0.734492   1 C  py        
+    17     -0.671855   2 C  py               24      0.598744   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.310634D-01
+              MO Center= -1.3D-01, -2.3D-02, -8.5D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.166792  10 C  pz                9      1.089792   1 C  pz        
+    18     -1.048545   2 C  pz                8      0.908470   1 C  py        
+    17     -0.876535   2 C  py               47      0.742755  10 C  py        
+    16      0.637370   2 C  px               50     -0.618883  11 H  s         
+    22     -0.615665   4 H  s                46     -0.526848  10 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 9.729123D-01
+              MO Center= -5.6D-01,  1.8D-01, -3.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.946940   2 C  px               30     -0.758045   6 C  s         
+    38      0.499324   9 H  s                18      0.496341   2 C  pz        
+    19      0.494296   3 H  s                21      0.488895   4 H  s         
+    46     -0.489831  10 C  px               49      0.488498  11 H  s         
+    17     -0.459830   2 C  py                8      0.452417   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.945699D-01
+              MO Center=  9.8D-02, -1.2D-01,  2.7D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.329337  10 C  px               17     -1.049687   2 C  py        
+     8      0.929739   1 C  py               52     -0.784700  12 H  s         
+    24      0.779989   5 H  s                16     -0.758403   2 C  px        
+     9     -0.725449   1 C  pz                6     -0.709291   1 C  s         
+    35      0.693746   7 H  s                37     -0.694003   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043285D+00
+              MO Center= -7.2D-01,  2.4D-01, -3.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.685464   2 C  pz               20      0.687218   3 H  s         
+    39      0.648482   9 H  s                50     -0.633273  11 H  s         
+    22     -0.607015   4 H  s                19     -0.577042   3 H  s         
+    38     -0.571305   9 H  s                21      0.554465   4 H  s         
+    49      0.549820  11 H  s                14     -0.385842   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053744D+00
+              MO Center=  9.3D-01, -5.4D-01,  4.9D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.453256   6 C  py               35      1.319928   7 H  s         
+    37     -1.298507   8 H  s                31      0.956311   6 C  px        
+    46     -0.748659  10 C  px               28     -0.722596   6 C  py        
+    33     -0.624543   6 C  pz                8     -0.549821   1 C  py        
+    24     -0.509880   5 H  s                52      0.495768  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.076899D+00
+              MO Center= -9.8D-01,  3.6D-01, -5.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.992696   3 H  s                39     -0.994182   9 H  s         
+    50      0.930456  11 H  s                22     -0.921075   4 H  s         
+    38      0.614939   9 H  s                19     -0.605282   3 H  s         
+     9      0.588139   1 C  pz               48     -0.571242  10 C  pz        
+    49     -0.557401  11 H  s                21      0.552840   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.086793D+00
+              MO Center= -1.2D-01, -1.4D-01,  5.3D-02, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.799921   5 H  s                51     -0.737260  12 H  s         
+    24     -0.608157   5 H  s                32     -0.603159   6 C  py        
+    52      0.533258  12 H  s                17     -0.505672   2 C  py        
+    46      0.459931  10 C  px               31     -0.446664   6 C  px        
+     7     -0.398692   1 C  px               16     -0.391524   2 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110592D+00
+              MO Center=  3.4D-01, -1.7D-01,  1.3D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.942682  12 H  s                24      0.930507   5 H  s         
+    51     -0.784977  12 H  s                23     -0.734668   5 H  s         
+    31      0.660276   6 C  px               37     -0.643503   8 H  s         
+    35     -0.607074   7 H  s                27     -0.412207   6 C  px        
+    30      0.399317   6 C  s                 6     -0.347779   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.145386D+00
+              MO Center= -6.7D-01,  3.0D-01, -3.6D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.849536  12 H  s                 8      0.809066   1 C  py        
+    24      0.779395   5 H  s                47      0.750958  10 C  py        
+    46      0.640298  10 C  px               45      0.577407  10 C  s         
+     6     -0.543719   1 C  s                21     -0.494682   4 H  s         
+    19     -0.489559   3 H  s                49      0.491205  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.168682D+00
+              MO Center=  2.5D-01, -2.0D-01,  1.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.747554   2 C  px               30     -1.666521   6 C  s         
+    31      1.399781   6 C  px               17     -1.341993   2 C  py        
+    18      1.340941   2 C  pz               35     -0.725350   7 H  s         
+    37     -0.726604   8 H  s                15      0.714807   2 C  s         
+     6      0.688017   1 C  s                45      0.681156  10 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.423557D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.284710   6 C  s                26     -1.246983   6 C  s         
+    11     -0.931679   2 C  s                15      0.913168   2 C  s         
+    16     -0.793932   2 C  px               37     -0.617190   8 H  s         
+    35     -0.604013   7 H  s                 2     -0.541856   1 C  s         
+    41     -0.544488  10 C  s                45      0.525882  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.513893D+00
+              MO Center=  6.4D-01, -4.1D-01,  3.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.103464   2 C  py               16      2.197904   2 C  px        
+    32     -2.192152   6 C  py               31     -1.457898   6 C  px        
+    45     -1.420829  10 C  s                 6      1.360899   1 C  s         
+    18     -1.364625   2 C  pz               33      0.979502   6 C  pz        
+     7      0.868364   1 C  px               35     -0.757773   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742790D+00
+              MO Center=  4.5D-01, -2.7D-01,  2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.745732   6 C  s                 6     -1.942134   1 C  s         
+    45     -1.867906  10 C  s                15     -1.800708   2 C  s         
+    16     -1.709686   2 C  px               26     -1.314117   6 C  s         
+    41      0.952558  10 C  s                 2      0.931185   1 C  s         
+    31     -0.933409   6 C  px               18     -0.758726   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.911883D+00
+              MO Center=  4.0D-02, -8.6D-02,  1.9D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.944612   2 C  s                45     -2.728930  10 C  s         
+     6     -2.648528   1 C  s                30     -2.183928   6 C  s         
+    11     -1.623291   2 C  s                41      0.969277  10 C  s         
+     2      0.942541   1 C  s                 7     -0.604234   1 C  px        
+    31      0.574518   6 C  px               52      0.500072  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034811D+00
+              MO Center= -5.2D-01,  1.5D-01, -2.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.096636   1 C  s                45     -4.016172  10 C  s         
+    17      2.228361   2 C  py               16      1.606209   2 C  px        
+     2     -1.504590   1 C  s                41      1.477056  10 C  s         
+    18     -0.980510   2 C  pz               32     -0.868451   6 C  py        
+     7      0.759020   1 C  px               47      0.717309  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16170249 y =  -0.23698624 z =   0.08424793
+
+ moments of inertia (a.u.)
+ ------------------
+         215.588163433630         -22.570280242313         -23.527021425879
+         -22.570280242313         250.864176334615          78.952539123630
+         -23.527021425879          78.952539123630         340.843076626329
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.160049     -2.081765     -2.081765      4.003482
+     1   0 1 0      0.069099      3.546078      3.546078     -7.023057
+     1   0 0 1     -0.095666     -1.061055     -1.061055      2.026444
+
+     2   2 0 0    -19.095819    -70.872971    -70.872971    122.650123
+     2   1 1 0      0.286917     -6.955410     -6.955410     14.197738
+     2   1 0 1      0.185471     -7.124333     -7.124333     14.434137
+     2   0 2 0    -19.401211    -60.925382    -60.925382    102.449553
+     2   0 1 1     -0.805922     24.758366     24.758366    -50.322653
+     2   0 0 2    -20.390835    -32.035899    -32.035899     43.680963
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.246492  -1.560513   0.360659    0.001546   0.000861   0.000094
+   2 C       0.320664  -0.311948   0.187184   -0.000237  -0.000207   0.000448
+   3 H      -2.951952  -1.994924  -1.542279    0.000425   0.000390   0.000159
+   4 H      -3.627332  -0.287568   1.244840   -0.000535  -0.000096  -0.000303
+   5 H      -2.175352  -3.315240   1.450167   -0.000391   0.000130  -0.000198
+   6 C       2.406257  -1.313300   1.186554   -0.000585   0.000280   0.000060
+   7 H       2.391517  -3.094049   2.200654    0.001126   0.000520  -0.000672
+   8 H       4.225164  -0.389205   0.999392   -0.001137  -0.000609  -0.000258
+   9 H      -0.217071   1.810407  -3.249717    0.000115  -0.000044  -0.000056
+  10 C       0.364626   2.142926  -1.284063    0.000189  -0.001488   0.001570
+  11 H      -0.962579   3.519890  -0.480269    0.000255   0.000353  -0.000752
+  12 H       2.250760   2.984644  -1.298345   -0.000770  -0.000091  -0.000091
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   8 energy=       -156.373129
+ string: running bead                     9
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:    106.8
+   Time prior to 1st pass:    106.8
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3732071466 -2.76D+02  8.30D-05  1.82D-05   106.9
+ d= 0,ls=0.0,diis     2   -156.3732108621 -3.72D-06  3.58D-05  1.53D-06   106.9
+ d= 0,ls=0.0,diis     3   -156.3732108981 -3.59D-08  1.94D-05  1.38D-06   106.9
+ d= 0,ls=0.0,diis     4   -156.3732110716 -1.74D-07  4.49D-06  8.18D-08   107.0
+
+
+         Total DFT energy =     -156.373211071574
+      One electron energy =     -444.658856777562
+           Coulomb energy =      193.595188910105
+    Exchange-Corr. energy =      -24.590843030085
+ Nuclear repulsion energy =      119.281299825968
+
+ Numeric. integr. density =       31.999995886118
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012993D+01
+              MO Center=  1.7D-01, -1.7D-01,  9.1D-02, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985513   2 C  s                11      0.109954   2 C  s         
+    15     -0.094932   2 C  s                30      0.033106   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011300D+01
+              MO Center= -7.4D-01, -1.9D-01, -9.6D-02, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.809350   1 C  s                40     -0.564189  10 C  s         
+     2      0.093628   1 C  s                 6     -0.082007   1 C  s         
+    41     -0.066204  10 C  s                45      0.060430  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011246D+01
+              MO Center= -2.6D-01,  4.9D-01, -4.0D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.808665  10 C  s                 1      0.563214   1 C  s         
+    41      0.090970  10 C  s                45     -0.072808  10 C  s         
+     2      0.062426   1 C  s                 6     -0.047579   1 C  s         
+    10      0.027877   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010142D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985100   6 C  s                26      0.106445   6 C  s         
+    30     -0.080992   6 C  s                15      0.025165   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.031061D-01
+              MO Center=  1.1D-01, -1.4D-01,  5.5D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.333423   2 C  s                 6      0.239473   1 C  s         
+    45      0.239004  10 C  s                30      0.198862   6 C  s         
+    11      0.171893   2 C  s                10     -0.162160   2 C  s         
+    26      0.113693   6 C  s                25     -0.102981   6 C  s         
+     1     -0.099556   1 C  s                40     -0.099717  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.902673D-01
+              MO Center= -4.6D-01,  1.0D-01, -2.1D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.468722   1 C  s                45     -0.454728  10 C  s         
+     1     -0.153671   1 C  s                40      0.149020  10 C  s         
+     2      0.145310   1 C  s                41     -0.140801  10 C  s         
+    13     -0.108183   2 C  py               23      0.094294   5 H  s         
+    51     -0.092346  12 H  s                19      0.086218   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.786933D-01
+              MO Center=  4.0D-01, -2.4D-01,  1.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.416743   6 C  s                45     -0.303405  10 C  s         
+     6     -0.280553   1 C  s                26      0.172856   6 C  s         
+    25     -0.163954   6 C  s                12      0.160078   2 C  px        
+    40      0.099201  10 C  s                34      0.095282   7 H  s         
+    41     -0.095385  10 C  s                36      0.094848   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.210446D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.463447   2 C  s                30     -0.282712   6 C  s         
+     6     -0.186975   1 C  s                45     -0.185695  10 C  s         
+    27     -0.176856   6 C  px                3      0.139845   1 C  px        
+    43     -0.140518  10 C  py               11      0.138828   2 C  s         
+    10     -0.134463   2 C  s                34     -0.126899   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.518739D-01
+              MO Center=  4.4D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.214413   6 C  py                3     -0.174155   1 C  px        
+    13      0.160623   2 C  py               34     -0.145570   7 H  s         
+    27      0.143059   6 C  px               36      0.141700   8 H  s         
+    32      0.138365   6 C  py               12      0.117950   2 C  px        
+    35     -0.117398   7 H  s                42      0.117769  10 C  px        
+
+ Vector   10  Occ=2.000000D+00  E=-4.437164D-01
+              MO Center=  1.7D-01, -1.8D-01,  9.6D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.196100   1 C  py               12     -0.191501   2 C  px        
+    42     -0.190272  10 C  px               27      0.184610   6 C  px        
+    23     -0.151817   5 H  s                51     -0.148772  12 H  s         
+     8      0.140327   1 C  py               46     -0.139818  10 C  px        
+    16     -0.126372   2 C  px               30      0.124315   6 C  s         
+
+ Vector   11  Occ=2.000000D+00  E=-4.296868D-01
+              MO Center= -5.7D-01,  1.9D-01, -2.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.212766   1 C  pz               44      0.211990  10 C  pz        
+     9      0.156829   1 C  pz               48      0.156590  10 C  pz        
+    19     -0.137890   3 H  s                38     -0.138229   9 H  s         
+    21      0.136440   4 H  s                14      0.135376   2 C  pz        
+    49      0.135313  11 H  s                 4      0.127627   1 C  py        
+
+ Vector   12  Occ=2.000000D+00  E=-3.839742D-01
+              MO Center= -7.3D-01,  2.7D-01, -3.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.237887   1 C  pz               44     -0.236209  10 C  pz        
+     9      0.190508   1 C  pz               48     -0.188992  10 C  pz        
+    38      0.164412   9 H  s                19     -0.162430   3 H  s         
+    21      0.160300   4 H  s                49     -0.158862  11 H  s         
+    39      0.149719   9 H  s                20     -0.147657   3 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.690607D-01
+              MO Center=  5.1D-02, -9.7D-02,  2.8D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.245250  10 C  px                4      0.195540   1 C  py        
+    46      0.193152  10 C  px               51      0.174698  12 H  s         
+    23     -0.173616   5 H  s                24     -0.164334   5 H  s         
+    52      0.165093  12 H  s                 8      0.154233   1 C  py        
+    28     -0.154260   6 C  py                5     -0.131148   1 C  pz        
+
+ Vector   14  Occ=2.000000D+00  E=-3.649091D-01
+              MO Center= -9.0D-02, -3.5D-02, -4.2D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.227419   2 C  px                3     -0.204246   1 C  px        
+    27     -0.204518   6 C  px               42     -0.179190  10 C  px        
+     7     -0.157896   1 C  px               46     -0.153599  10 C  px        
+    16      0.143121   2 C  px               31     -0.112428   6 C  px        
+    50      0.112296  11 H  s                14      0.111039   2 C  pz        
+
+ Vector   15  Occ=2.000000D+00  E=-3.346516D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.226891   2 C  py               43     -0.220311  10 C  py        
+     3     -0.204591   1 C  px               47     -0.172039  10 C  py        
+    12      0.157902   2 C  px                7     -0.156558   1 C  px        
+    17      0.156285   2 C  py               35      0.153595   7 H  s         
+    37     -0.153596   8 H  s                 4     -0.149816   1 C  py        
+
+ Vector   16  Occ=2.000000D+00  E=-2.417330D-01
+              MO Center=  5.9D-01, -3.7D-01,  2.9D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.323137   6 C  pz               29      0.298232   6 C  pz        
+    18      0.265371   2 C  pz               14      0.262570   2 C  pz        
+    32      0.188147   6 C  py               28      0.174004   6 C  py        
+    13      0.155940   2 C  py               17      0.156030   2 C  py        
+    20      0.125997   3 H  s                39      0.126588   9 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.566638D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.6D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.546197   6 C  pz               18      0.523083   2 C  pz        
+    14      0.318366   2 C  pz               32     -0.319005   6 C  py        
+    17      0.311403   2 C  py               29     -0.292620   6 C  pz        
+    39      0.269152   9 H  s                20      0.266666   3 H  s         
+    22     -0.256613   4 H  s                50     -0.252420  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.201332D-01
+              MO Center= -2.0D-01,  2.0D-02, -1.1D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.243241   1 C  s                45      1.235840  10 C  s         
+    52     -0.695940  12 H  s                24     -0.689224   5 H  s         
+    30      0.658959   6 C  s                22     -0.629280   4 H  s         
+    20     -0.626059   3 H  s                50     -0.625819  11 H  s         
+    39     -0.620363   9 H  s                37     -0.530044   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.581040D-01
+              MO Center= -2.2D-01,  1.0D-01, -1.5D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.809466  12 H  s                46     -0.797823  10 C  px        
+    24      0.768469   5 H  s                50     -0.668227  11 H  s         
+    39     -0.663774   9 H  s                22     -0.657864   4 H  s         
+    20     -0.630893   3 H  s                 8      0.527358   1 C  py        
+    37      0.492042   8 H  s                 7     -0.444580   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.662945D-01
+              MO Center=  5.6D-01, -4.4D-01,  3.3D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.982319   7 H  s                37     -0.928631   8 H  s         
+    32      0.648209   6 C  py                6      0.555330   1 C  s         
+    45     -0.556861  10 C  s                24      0.543647   5 H  s         
+     8      0.512443   1 C  py               52     -0.468539  12 H  s         
+    31      0.420388   6 C  px               46      0.412684  10 C  px        
+
+ Vector   21  Occ=0.000000D+00  E= 1.831660D-01
+              MO Center= -5.8D-01,  1.5D-01, -2.8D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.650312   1 C  s                45     -1.618522  10 C  s         
+    24     -0.842336   5 H  s                52      0.799472  12 H  s         
+    39      0.767616   9 H  s                20     -0.757272   3 H  s         
+    22     -0.746185   4 H  s                50      0.737647  11 H  s         
+     7     -0.311852   1 C  px               47     -0.310634  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.943889D-01
+              MO Center=  1.1D+00, -6.1D-01,  4.4D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.796760   6 C  s                35     -1.074922   7 H  s         
+    37     -1.054356   8 H  s                45     -0.832992  10 C  s         
+     6     -0.753824   1 C  s                52      0.696988  12 H  s         
+    24      0.686095   5 H  s                39      0.364929   9 H  s         
+    16     -0.338718   2 C  px               18     -0.301786   2 C  pz        
+
+ Vector   23  Occ=0.000000D+00  E= 1.979380D-01
+              MO Center= -7.6D-01,  2.4D-01, -2.9D-01, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      0.942535   4 H  s                20     -0.921391   3 H  s         
+    50      0.913460  11 H  s                 9     -0.856742   1 C  pz        
+    39     -0.856356   9 H  s                48     -0.792493  10 C  pz        
+    47     -0.474475  10 C  py               30      0.459992   6 C  s         
+     8     -0.451632   1 C  py               18      0.425257   2 C  pz        
+
+ Vector   24  Occ=0.000000D+00  E= 2.036982D-01
+              MO Center= -9.0D-01,  3.9D-01, -4.9D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.014249  11 H  s                39     -1.004454   9 H  s         
+    20      0.979684   3 H  s                22     -0.966609   4 H  s         
+    48     -0.803609  10 C  pz                9      0.784767   1 C  pz        
+    47     -0.500012  10 C  py                8      0.461431   1 C  py        
+    44     -0.207885  10 C  pz                5      0.204479   1 C  pz        
+
+ Vector   25  Occ=0.000000D+00  E= 2.355745D-01
+              MO Center=  2.5D-01, -1.6D-01,  1.1D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.064043  12 H  s                24      1.038220   5 H  s         
+    46      0.878461  10 C  px               37      0.762523   8 H  s         
+    35     -0.736511   7 H  s                 8      0.586214   1 C  py        
+     7     -0.539412   1 C  px               22     -0.514348   4 H  s         
+    50      0.498100  11 H  s                32     -0.489822   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.494878D-01
+              MO Center= -2.4D-01,  1.7D-02, -1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.853049   2 C  s                 6     -1.101475   1 C  s         
+    45     -1.072687  10 C  s                47      0.936263  10 C  py        
+     7     -0.905973   1 C  px               30     -0.698475   6 C  s         
+     8     -0.605110   1 C  py               16     -0.593599   2 C  px        
+    48     -0.521335  10 C  pz               18     -0.300907   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.454022D-01
+              MO Center=  2.5D-01, -2.0D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.812943   2 C  py                7      1.308385   1 C  px        
+    16      1.273375   2 C  px               32     -1.144270   6 C  py        
+     6      1.127308   1 C  s                45     -1.124666  10 C  s         
+    37      1.111238   8 H  s                47      1.116752  10 C  py        
+    35     -1.100443   7 H  s                18     -0.805512   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.366284D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.858900   6 C  s                16     -2.548986   2 C  px        
+    31     -2.384160   6 C  px               15     -2.335668   2 C  s         
+    18     -1.248715   2 C  pz               17      1.209913   2 C  py        
+    33     -1.163445   6 C  pz               32      1.147978   6 C  py        
+     8     -0.839809   1 C  py               46      0.814761  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.488064D-01
+              MO Center= -3.8D-01,  9.2D-02, -1.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.627565  10 C  px                8      0.577812   1 C  py        
+    42      0.471674  10 C  px                4     -0.453644   1 C  py        
+    23      0.364273   5 H  s                 9     -0.360175   1 C  pz        
+    51      0.360005  12 H  s                27     -0.292514   6 C  px        
+     5      0.269515   1 C  pz               15     -0.268884   2 C  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.920972D-01
+              MO Center= -4.8D-02, -1.6D-01,  2.9D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.909402   1 C  px               47      0.622839  10 C  py        
+    32     -0.606683   6 C  py                3     -0.577286   1 C  px        
+    48     -0.436791  10 C  pz               31     -0.424703   6 C  px        
+    43     -0.412285  10 C  py               46     -0.397249  10 C  px        
+    17      0.361253   2 C  py               16      0.321657   2 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.017940D-01
+              MO Center=  3.5D-01, -2.6D-01,  1.6D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.548582   6 C  pz                9      0.515769   1 C  pz        
+    33      0.483204   6 C  pz               14     -0.469420   2 C  pz        
+    48      0.465317  10 C  pz               47      0.363158  10 C  py        
+    28     -0.295118   6 C  py               13     -0.288994   2 C  py        
+    32      0.287056   6 C  py                5     -0.266750   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.105959D-01
+              MO Center= -6.8D-02,  6.4D-02, -8.4D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.882951   2 C  px               47     -0.856009  10 C  py        
+     7      0.742484   1 C  px               15     -0.717633   2 C  s         
+     8      0.580821   1 C  py               43      0.554442  10 C  py        
+     3     -0.549085   1 C  px               48      0.525349  10 C  pz        
+    30     -0.519958   6 C  s                18      0.462774   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.682354D-01
+              MO Center= -3.6D-01,  8.2D-02, -1.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.883892   1 C  pz               48     -0.882439  10 C  pz        
+     8      0.529585   1 C  py               44      0.518585  10 C  pz        
+     5     -0.515970   1 C  pz               47     -0.516866  10 C  py        
+    19      0.325272   3 H  s                38     -0.325407   9 H  s         
+    21     -0.319416   4 H  s                49      0.313816  11 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.129461D-01
+              MO Center=  7.2D-01, -4.2D-01,  3.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.833468   6 C  pz               29     -0.724731   6 C  pz        
+    32      0.496932   6 C  py               18     -0.477842   2 C  pz        
+    28     -0.433024   6 C  py               14      0.412430   2 C  pz        
+    17     -0.312713   2 C  py               13      0.252269   2 C  py        
+    38     -0.246561   9 H  s                19     -0.243594   3 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.427354D-01
+              MO Center= -3.3D-02, -9.0D-02, -9.6D-04, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.045808   2 C  py               47      0.810867  10 C  py        
+     7      0.725240   1 C  px               16      0.687118   2 C  px        
+    13     -0.624003   2 C  py                8      0.500957   1 C  py        
+    18     -0.464700   2 C  pz               48     -0.464414  10 C  pz        
+    23      0.396848   5 H  s                51     -0.387093  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.493106D-01
+              MO Center=  1.3D+00, -7.0D-01,  6.4D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.669713   8 H  s                31      0.665723   6 C  px        
+    34     -0.618868   7 H  s                30      0.531079   6 C  s         
+    27     -0.472622   6 C  px               12     -0.437160   2 C  px        
+     7      0.426427   1 C  px               33      0.322781   6 C  pz        
+    46      0.320382  10 C  px               32     -0.293809   6 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 9.010810D-01
+              MO Center= -1.1D-01, -1.2D-02, -4.8D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.789744   2 C  px               30     -1.468944   6 C  s         
+    46     -1.147511  10 C  px               18      1.029235   2 C  pz        
+     6      0.805738   1 C  s                 8      0.797922   1 C  py        
+    45      0.793778  10 C  s                17     -0.772497   2 C  py        
+     9     -0.735031   1 C  pz               24      0.606400   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.305136D-01
+              MO Center= -1.3D-01, -2.3D-02, -7.7D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.212267  10 C  pz                9      1.175551   1 C  pz        
+    18     -1.155541   2 C  pz                8      0.824844   1 C  py        
+    17     -0.808165   2 C  py               47      0.745628  10 C  py        
+    22     -0.583595   4 H  s                50     -0.585049  11 H  s         
+    14      0.543325   2 C  pz               39      0.516979   9 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.723909D-01
+              MO Center= -5.7D-01,  1.9D-01, -2.9D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.954892   2 C  px               30     -0.762329   6 C  s         
+    46     -0.499607  10 C  px               19      0.492595   3 H  s         
+    38      0.494938   9 H  s                18      0.488942   2 C  pz        
+    21      0.490004   4 H  s                49      0.489768  11 H  s         
+    17     -0.462086   2 C  py                8      0.451423   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.943646D-01
+              MO Center=  9.6D-02, -1.2D-01,  3.5D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.329518  10 C  px               17     -1.052083   2 C  py        
+     8      0.935759   1 C  py               24      0.777435   5 H  s         
+    52     -0.780001  12 H  s                16     -0.747773   2 C  px        
+     9     -0.712722   1 C  pz                6     -0.706506   1 C  s         
+    45      0.698939  10 C  s                35      0.693395   7 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043641D+00
+              MO Center= -7.3D-01,  2.5D-01, -3.8D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.679375   2 C  pz               20      0.672853   3 H  s         
+    39      0.642165   9 H  s                50     -0.643791  11 H  s         
+    22     -0.624685   4 H  s                19     -0.572864   3 H  s         
+    38     -0.567488   9 H  s                21      0.560546   4 H  s         
+    49      0.557838  11 H  s                14     -0.383587   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053508D+00
+              MO Center=  9.4D-01, -5.4D-01,  4.8D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.451998   6 C  py               35      1.319072   7 H  s         
+    37     -1.308173   8 H  s                31      0.981869   6 C  px        
+    46     -0.752304  10 C  px               28     -0.722047   6 C  py        
+    33     -0.628897   6 C  pz                8     -0.543255   1 C  py        
+    24     -0.502538   5 H  s                52      0.493461  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.076827D+00
+              MO Center= -1.0D+00,  3.8D-01, -5.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.977129   3 H  s                39     -0.978617   9 H  s         
+    50      0.946918  11 H  s                22     -0.940427   4 H  s         
+    38      0.601641   9 H  s                19     -0.594710   3 H  s         
+     9      0.590635   1 C  pz               48     -0.579832  10 C  pz        
+    21      0.569217   4 H  s                49     -0.571618  11 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.086151D+00
+              MO Center= -9.3D-02, -9.2D-02,  7.6D-03, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.782639   5 H  s                51     -0.751991  12 H  s         
+    24     -0.590262   5 H  s                32     -0.587399   6 C  py        
+    52      0.553701  12 H  s                17     -0.515108   2 C  py        
+    46      0.452134  10 C  px               31     -0.423315   6 C  px        
+     7     -0.382385   1 C  px               16     -0.381333   2 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110281D+00
+              MO Center=  3.2D-01, -2.0D-01,  1.4D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.938272   5 H  s                52      0.942137  12 H  s         
+    51     -0.774215  12 H  s                23     -0.750964   5 H  s         
+    31      0.651819   6 C  px               37     -0.633511   8 H  s         
+    35     -0.612689   7 H  s                27     -0.408492   6 C  px        
+    30      0.403070   6 C  s                 6     -0.330026   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.144291D+00
+              MO Center= -6.7D-01,  2.7D-01, -3.5D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.837531  12 H  s                 8      0.808540   1 C  py        
+    24      0.798945   5 H  s                47      0.736454  10 C  py        
+    46      0.631411  10 C  px               45      0.562138  10 C  s         
+     6     -0.542849   1 C  s                19     -0.486531   3 H  s         
+    21     -0.486912   4 H  s                49      0.485824  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.168114D+00
+              MO Center=  2.6D-01, -2.1D-01,  1.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.741368   2 C  px               30     -1.660320   6 C  s         
+    31      1.397485   6 C  px               18      1.352862   2 C  pz        
+    17     -1.326600   2 C  py               35     -0.729280   7 H  s         
+    37     -0.730270   8 H  s                15      0.717967   2 C  s         
+     6      0.678996   1 C  s                33      0.678771   6 C  pz        
+
+ Vector   48  Occ=0.000000D+00  E= 1.423286D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.281623   6 C  s                26     -1.247676   6 C  s         
+    11     -0.931022   2 C  s                15      0.909434   2 C  s         
+    16     -0.782726   2 C  px               37     -0.613602   8 H  s         
+    35     -0.606638   7 H  s                 2     -0.542021   1 C  s         
+    41     -0.543500  10 C  s                45      0.520950  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.515077D+00
+              MO Center=  6.5D-01, -4.1D-01,  3.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.104032   2 C  py               16      2.186676   2 C  px        
+    32     -2.178914   6 C  py               31     -1.484794   6 C  px        
+    45     -1.401656  10 C  s                 6      1.369712   1 C  s         
+    18     -1.371449   2 C  pz               33      0.971428   6 C  pz        
+     7      0.869065   1 C  px               35     -0.746176   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.743128D+00
+              MO Center=  4.4D-01, -2.8D-01,  2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.749393   6 C  s                 6     -1.916943   1 C  s         
+    45     -1.877872  10 C  s                15     -1.812964   2 C  s         
+    16     -1.678378   2 C  px               26     -1.315294   6 C  s         
+    31     -0.954897   6 C  px               41      0.945711  10 C  s         
+     2      0.934113   1 C  s                18     -0.787579   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.912366D+00
+              MO Center=  3.5D-02, -9.2D-02,  1.5D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.936789   2 C  s                45     -2.712399  10 C  s         
+     6     -2.670332   1 C  s                30     -2.174005   6 C  s         
+    11     -1.621317   2 C  s                41      0.965808  10 C  s         
+     2      0.952051   1 C  s                 7     -0.608466   1 C  px        
+    31      0.574653   6 C  px               52      0.499113  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.033237D+00
+              MO Center= -5.2D-01,  1.5D-01, -2.5D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.077179   1 C  s                45     -4.035340  10 C  s         
+    17      2.240960   2 C  py               16      1.594042   2 C  px        
+     2     -1.497433   1 C  s                41      1.482938  10 C  s         
+    18     -0.991064   2 C  pz               32     -0.865432   6 C  py        
+     7      0.756481   1 C  px               47      0.722228  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16265815 y =  -0.23748050 z =   0.07981176
+
+ moments of inertia (a.u.)
+ ------------------
+         216.404694233464         -22.894464911441         -23.676764045024
+         -22.894464911441         250.926758771946          79.287799620248
+         -23.676764045024          79.287799620248         340.849470190806
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.161150     -2.093599     -2.093599      4.026048
+     1   0 1 0      0.073473      3.553419      3.553419     -7.033365
+     1   0 0 1     -0.088021     -1.005874     -1.005874      1.923728
+
+     2   2 0 0    -19.105688    -70.754169    -70.754169    122.402651
+     2   1 1 0      0.300540     -7.054298     -7.054298     14.409136
+     2   1 0 1      0.197939     -7.165284     -7.165284     14.528506
+     2   0 2 0    -19.414914    -61.044723    -61.044723    102.674533
+     2   0 1 1     -0.809282     24.849750     24.849750    -50.508781
+     2   0 0 2    -20.374002    -32.168366    -32.168366     43.962731
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.243855  -1.565907   0.357373    0.000970   0.000517   0.000041
+   2 C       0.324281  -0.314593   0.172130   -0.000054  -0.000115   0.000256
+   3 H      -2.975019  -1.986005  -1.539211    0.000176   0.000194   0.000067
+   4 H      -3.610261  -0.299479   1.272771   -0.000300  -0.000052  -0.000143
+   5 H      -2.157053  -3.328794   1.433092   -0.000237   0.000069  -0.000115
+   6 C       2.404374  -1.311487   1.188761   -0.000342   0.000153   0.000002
+   7 H       2.371339  -3.085548   2.215632    0.000638   0.000396  -0.000394
+   8 H       4.227065  -0.389448   1.017708   -0.000711  -0.000396  -0.000100
+   9 H      -0.255007   1.832521  -3.248557    0.000080   0.000042  -0.000025
+  10 C       0.365434   2.146241  -1.292319    0.000071  -0.000986   0.000873
+  11 H      -0.935890   3.526390  -0.451091    0.000132   0.000204  -0.000407
+  12 H       2.259467   2.971469  -1.332289   -0.000423  -0.000026  -0.000055
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ string: finished bead   9 energy=       -156.373211
+ string: sum0,sum0_old=   7.1113302558927904E-004   6.7702601385309527E-004                    1 F  0.50000000000000000                        10
  string: s=g
  string: running bead                     2
 
@@ -62167,6 +157850,16 @@ string: finished bead   9 energy=       -156.367350
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -62183,9 +157876,9 @@ string: finished bead   9 energy=       -156.367350
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -62214,7 +157907,7 @@ string: finished bead   9 energy=       -156.367350
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -62226,314 +157919,571 @@ string: finished bead   9 energy=       -156.367350
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    433.5
-   Time prior to 1st pass:    433.5
+   Time after variat. SCF:    107.3
+   Time prior to 1st pass:    107.3
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215280
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.923D+05 #integrals = 8.777D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1148074
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3675507913 -2.76D+02  4.40D-05  4.21D-06   434.2
- d= 0,ls=0.0,diis     2   -156.3675515663 -7.75D-07  9.13D-06  5.96D-08   434.5
- d= 0,ls=0.0,diis     3   -156.3675515713 -5.07D-09  3.76D-06  5.85D-08   434.8
- d= 0,ls=0.0,diis     4   -156.3675515788 -7.41D-09  8.01D-07  9.89D-10   435.1
- d= 0,ls=0.0,diis     5   -156.3675515788 -3.48D-11  4.15D-07  7.99D-10   435.4
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3675515789 -1.05D-10  8.22D-08  1.15D-11   435.7
- d= 0,ls=0.0,diis     7   -156.3675515789 -1.59D-12  2.97D-08  7.08D-13   436.0
+ d= 0,ls=0.0,diis     1   -156.3694549569 -2.76D+02  4.37D-05  3.86D-06   107.3
+ d= 0,ls=0.0,diis     2   -156.3694557085 -7.52D-07  2.26D-05  5.72D-07   107.4
+ d= 0,ls=0.0,diis     3   -156.3694556775  3.10D-08  1.39D-05  8.21D-07   107.4
+ d= 0,ls=0.0,diis     4   -156.3694557850 -1.08D-07  2.02D-06  2.47D-08   107.4
 
 
-         Total DFT energy =     -156.367551578899
-      One electron energy =     -446.074125287656
-           Coulomb energy =      194.316271203445
-    Exchange-Corr. energy =      -24.608780899209
- Nuclear repulsion energy =      119.999083404521
+         Total DFT energy =     -156.369455784972
+      One electron energy =     -445.817002107918
+           Coulomb energy =      194.184696425069
+    Exchange-Corr. energy =      -24.604675081344
+ Nuclear repulsion energy =      119.867524979222
 
- Numeric. integr. density =       31.999998491122
+ Numeric. integr. density =       31.999990386632
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009787D+01
-              MO Center=  5.5D-02,  1.5D+00,  4.9D-03, r^2= 3.1D-02
+ Vector    1  Occ=2.000000D+00  E=-1.012695D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.4D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985186  10 C  s         
+    10      0.985376   2 C  s                11      0.110218   2 C  s         
+    15     -0.096237   2 C  s                30      0.033618   6 C  s         
+     1     -0.026877   1 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.077800D-01
-              MO Center=  3.9D-02,  5.3D-02,  1.2D-02, r^2= 1.8D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011364D+01
+              MO Center= -1.2D+00, -8.0D-01,  1.8D-01, r^2= 8.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.332375   2 C  s                30      0.249338   6 C  s         
-     6      0.227009   1 C  s                45      0.194408  10 C  s         
-    11      0.171032   2 C  s                10     -0.162616   2 C  s         
+     1      0.981824   1 C  s                 2      0.112306   1 C  s         
+     6     -0.095255   1 C  s                40     -0.091380  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.916726D-01
-              MO Center= -2.9D-01, -5.7D-01,  3.2D-02, r^2= 2.8D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011073D+01
+              MO Center=  1.9D-01,  1.1D+00, -6.4D-01, r^2= 8.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.508384   1 C  s                30     -0.411932   6 C  s         
-     1     -0.165866   1 C  s                 2      0.156633   1 C  s         
+    40      0.981788  10 C  s                41      0.111992  10 C  s         
+    45     -0.093614  10 C  s                 1      0.090058   1 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.787084D-01
-              MO Center=  1.9D-01,  4.1D-01,  2.9D-04, r^2= 2.7D+00
+ Vector    4  Occ=2.000000D+00  E=-1.009879D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.1D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.415311  10 C  s                30     -0.345857   6 C  s         
-     6     -0.218509   1 C  s                13      0.199607   2 C  py        
-    41      0.173461  10 C  s                40     -0.165003  10 C  s         
+    25      0.985161   6 C  s                26      0.106596   6 C  s         
+    30     -0.081675   6 C  s                15      0.025664   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.177964D-01
-              MO Center=  3.7D-02,  4.4D-01,  2.7D-02, r^2= 3.5D+00
+ Vector    5  Occ=2.000000D+00  E=-8.068602D-01
+              MO Center=  1.2D-01, -1.1D-01,  5.0D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.470760   2 C  s                45     -0.277249  10 C  s         
-    43     -0.209416  10 C  py               30     -0.201919   6 C  s         
-     6     -0.186133   1 C  s                 3      0.150565   1 C  px        
+    15      0.332683   2 C  s                45      0.247149  10 C  s         
+     6      0.229558   1 C  s                30      0.194994   6 C  s         
+    11      0.171207   2 C  s                10     -0.162526   2 C  s         
+    26      0.112097   6 C  s                40     -0.103465  10 C  s         
+    41      0.102397  10 C  s                25     -0.101466   6 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.514535D-01
-              MO Center=  1.1D-02,  4.4D-01,  5.3D-02, r^2= 3.3D+00
+ Vector    6  Occ=2.000000D+00  E=-6.911915D-01
+              MO Center= -5.7D-01, -8.9D-02, -1.1D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.270169  10 C  px               12      0.198405   2 C  px        
-    46      0.172840  10 C  px                4     -0.165506   1 C  py        
-    28      0.162517   6 C  py               49     -0.152734  11 H  s         
+     6      0.508427   1 C  s                45     -0.409635  10 C  s         
+     1     -0.166160   1 C  s                 2      0.157034   1 C  s         
+    40      0.133568  10 C  s                41     -0.125409  10 C  s         
+    23      0.101006   5 H  s                12     -0.100292   2 C  px        
+    13     -0.100688   2 C  py               19      0.093813   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.446280D-01
-              MO Center=  5.2D-02,  1.8D-01,  1.5D-02, r^2= 3.4D+00
+ Vector    7  Occ=2.000000D+00  E=-6.786890D-01
+              MO Center=  5.0D-01, -1.2D-01,  1.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.228193   2 C  py               43     -0.222719  10 C  py        
-    27      0.203968   6 C  px                3     -0.182076   1 C  px        
-    17      0.156837   2 C  py               36      0.150473   8 H  s         
+    30      0.414873   6 C  s                45     -0.352248  10 C  s         
+     6     -0.214633   1 C  s                26      0.172740   6 C  s         
+    25     -0.164254   6 C  s                12      0.152267   2 C  px        
+    40      0.114782  10 C  s                41     -0.109865  10 C  s         
+    34      0.097703   7 H  s                13     -0.097113   2 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.382882D-01
-              MO Center=  1.8D-01, -6.6D-01, -4.6D-02, r^2= 2.8D+00
+ Vector    8  Occ=2.000000D+00  E=-5.182736D-01
+              MO Center=  4.4D-01, -2.7D-01,  2.2D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.272939   6 C  pz                5      0.201035   1 C  pz        
-    33      0.197862   6 C  pz               38     -0.171647   9 H  s         
-    39     -0.150364   9 H  s         
+    15      0.470103   2 C  s                30     -0.279300   6 C  s         
+    45     -0.198397  10 C  s                 6     -0.186441   1 C  s         
+    27     -0.179416   6 C  px                3      0.146533   1 C  px        
+    43     -0.143146  10 C  py               11      0.137740   2 C  s         
+    10     -0.134241   2 C  s                36     -0.125762   8 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.895622D-01
-              MO Center= -4.1D-01, -9.1D-01, -4.5D-02, r^2= 2.8D+00
+ Vector    9  Occ=2.000000D+00  E=-4.517779D-01
+              MO Center=  4.5D-01, -3.0D-01,  2.6D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.312200   1 C  pz                9      0.248596   1 C  pz        
-    29     -0.233810   6 C  pz               19     -0.197574   3 H  s         
-    33     -0.190078   6 C  pz               20     -0.182399   3 H  s         
-    23      0.152204   5 H  s         
+    28      0.225498   6 C  py                3     -0.165778   1 C  px        
+    34     -0.158615   7 H  s                32      0.142181   6 C  py        
+    13      0.138312   2 C  py               12      0.135470   2 C  px        
+    36      0.133858   8 H  s                35     -0.127108   7 H  s         
+    42      0.121370  10 C  px               43     -0.121741  10 C  py        
 
- Vector   13  Occ=2.000000D+00  E=-3.702395D-01
-              MO Center= -6.4D-01, -1.8D-02,  1.3D-01, r^2= 3.5D+00
+ Vector   10  Occ=2.000000D+00  E=-4.443073D-01
+              MO Center=  2.0D-01, -1.6D-01,  1.1D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.285393   1 C  py                8      0.226332   1 C  py        
-    21      0.197275   4 H  s                42      0.186431  10 C  px        
-    22      0.184445   4 H  s         
+    27      0.193131   6 C  px                4      0.187326   1 C  py        
+    42     -0.178755  10 C  px               12     -0.177176   2 C  px        
+    23     -0.150303   5 H  s                51     -0.149597  12 H  s         
+    30      0.137966   6 C  s                43     -0.137258  10 C  py        
+     8      0.133286   1 C  py               46     -0.131420  10 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.576170D-01
-              MO Center=  6.8D-01, -2.9D-01, -5.4D-03, r^2= 2.8D+00
+ Vector   11  Occ=2.000000D+00  E=-4.360604D-01
+              MO Center= -4.2D-01,  3.0D-01, -3.5D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.274066   6 C  py               13     -0.237357   2 C  py        
-    32      0.223255   6 C  py               43      0.209557  10 C  py        
-    37      0.190190   8 H  s                36      0.188602   8 H  s         
+    44      0.234113  10 C  pz               38     -0.169222   9 H  s         
+    48      0.168540  10 C  pz                5      0.161382   1 C  pz        
+    39     -0.150235   9 H  s                 4      0.144084   1 C  py        
+    21      0.128929   4 H  s                49      0.128541  11 H  s         
+    43      0.126326  10 C  py                9      0.117837   1 C  pz        
 
- Vector   15  Occ=2.000000D+00  E=-3.328088D-01
-              MO Center=  5.5D-02,  2.8D-01,  1.7D-02, r^2= 3.1D+00
+ Vector   12  Occ=2.000000D+00  E=-3.878212D-01
+              MO Center= -8.5D-01, -6.8D-03, -3.2D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.290006   2 C  px                3     -0.220317   1 C  px        
-    27     -0.216735   6 C  px               16      0.203008   2 C  px        
-    42     -0.183832  10 C  px                7     -0.179588   1 C  px        
-    50      0.170473  11 H  s                28      0.166943   6 C  py        
-    31     -0.167227   6 C  px               46     -0.156367  10 C  px        
+     5      0.277485   1 C  pz                9      0.221656   1 C  pz        
+    19     -0.192371   3 H  s                44     -0.190325  10 C  pz        
+    20     -0.177598   3 H  s                48     -0.152273  10 C  pz        
+    21      0.151384   4 H  s                38      0.149075   9 H  s         
+    43     -0.148429  10 C  py               49     -0.140878  11 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.406082D-01
-              MO Center=  2.0D-02,  6.6D-01,  3.9D-03, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.701900D-01
+              MO Center= -3.1D-01, -5.5D-01,  2.8D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.376363  10 C  pz               44      0.348553  10 C  pz        
-    18      0.315403   2 C  pz               14      0.309749   2 C  pz        
+     4      0.210006   1 C  py               23     -0.196490   5 H  s         
+    27     -0.193480   6 C  px               24     -0.184000   5 H  s         
+     8      0.170824   1 C  py                3     -0.166230   1 C  px        
+    42      0.146450  10 C  px                5     -0.143089   1 C  pz        
+    36     -0.142905   8 H  s                37     -0.142123   8 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.848995D-02
-              MO Center= -2.1D-02,  5.7D-01,  5.9D-03, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.598606D-01
+              MO Center=  2.1D-01,  5.3D-01, -2.5D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.640187  10 C  pz               18      0.630470   2 C  pz        
-    14      0.377242   2 C  pz               20      0.343160   3 H  s         
-    44     -0.337692  10 C  pz               39      0.275858   9 H  s         
-    24     -0.214701   5 H  s                35     -0.207702   7 H  s         
+    42      0.270410  10 C  px               12     -0.231707   2 C  px        
+    46      0.225495  10 C  px               51      0.182464  12 H  s         
+    52      0.181181  12 H  s                 3      0.177837   1 C  px        
+    27      0.158175   6 C  px               16     -0.143812   2 C  px        
+    50     -0.144238  11 H  s                 7      0.136799   1 C  px        
 
- Vector   18  Occ=0.000000D+00  E= 1.179319D-01
-              MO Center=  3.8D-02, -4.2D-01, -2.6D-02, r^2= 6.0D+00
+ Vector   15  Occ=2.000000D+00  E=-3.333948D-01
+              MO Center=  3.0D-01, -2.0D-01,  1.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.231562   1 C  s                30      1.233744   6 C  s         
-    39     -0.681285   9 H  s                24     -0.664289   5 H  s         
-    35     -0.648742   7 H  s                20     -0.638994   3 H  s         
-    45      0.631719  10 C  s                37     -0.628075   8 H  s         
-    22     -0.622394   4 H  s                52     -0.521926  12 H  s         
+    13      0.253311   2 C  py               43     -0.216769  10 C  py        
+    17      0.175483   2 C  py                3     -0.173855   1 C  px        
+    44      0.170058  10 C  pz               47     -0.166263  10 C  py        
+    35      0.165419   7 H  s                 4     -0.158899   1 C  py        
+    28     -0.153917   6 C  py               34      0.149522   7 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.542170D-01
-              MO Center=  2.4D-01, -2.4D-01,  1.8D-02, r^2= 5.6D+00
+ Vector   16  Occ=2.000000D+00  E=-2.407968D-01
+              MO Center=  6.0D-01, -3.7D-01,  2.9D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.866722   8 H  s                22      0.815857   4 H  s         
-    32     -0.733103   6 C  py               35     -0.679986   7 H  s         
-     8     -0.676417   1 C  py               39     -0.661434   9 H  s         
-    52      0.549452  12 H  s                24     -0.534100   5 H  s         
-    47     -0.471936  10 C  py               20     -0.440807   3 H  s         
+    33      0.329319   6 C  pz               29      0.303175   6 C  pz        
+    18      0.282192   2 C  pz               14      0.272941   2 C  pz        
+    32      0.184327   6 C  py               28      0.173622   6 C  py        
+    13      0.136615   2 C  py               17      0.135796   2 C  py        
+    39      0.133018   9 H  s                20      0.127800   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.687498D-01
-              MO Center= -1.9D-01,  7.3D-01,  1.1D-01, r^2= 5.2D+00
+ Vector   17  Occ=0.000000D+00  E= 3.752464D-02
+              MO Center=  5.1D-01, -3.6D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.012344  11 H  s                52     -0.931543  12 H  s         
-    46      0.846114  10 C  px               22      0.719077   4 H  s         
-     7      0.666403   1 C  px               31      0.492112   6 C  px        
-    37     -0.489257   8 H  s                24     -0.424586   5 H  s         
-    35      0.384838   7 H  s                 6      0.359439   1 C  s         
+    33     -0.551654   6 C  pz               18      0.536878   2 C  pz        
+    20      0.339561   3 H  s                14      0.326845   2 C  pz        
+    32     -0.319583   6 C  py               17      0.297541   2 C  py        
+    39      0.291745   9 H  s                29     -0.290146   6 C  pz        
+    22     -0.212640   4 H  s                50     -0.200422  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.831942D-01
-              MO Center= -2.0D-01, -8.7D-01,  5.8D-03, r^2= 5.8D+00
+ Vector   18  Occ=0.000000D+00  E= 1.183330D-01
+              MO Center= -2.3D-01,  6.7D-02, -1.6D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.795561   1 C  s                30     -1.513208   6 C  s         
-    24     -0.901955   5 H  s                20     -0.859342   3 H  s         
-    39      0.749593   9 H  s                22     -0.707536   4 H  s         
-    35      0.707094   7 H  s                37      0.707788   8 H  s         
-    16      0.285201   2 C  px               31     -0.260779   6 C  px        
+     6      1.242191   1 C  s                45      1.221282  10 C  s         
+    22     -0.667125   4 H  s                39     -0.652682   9 H  s         
+    52     -0.647290  12 H  s                24     -0.639119   5 H  s         
+    30      0.639030   6 C  s                50     -0.641869  11 H  s         
+    20     -0.630223   3 H  s                37     -0.534847   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.908404D-01
-              MO Center=  6.6D-02, -2.9D-01, -1.8D-01, r^2= 5.6D+00
+ Vector   19  Occ=0.000000D+00  E= 1.556281D-01
+              MO Center= -3.8D-02,  2.0D-01, -1.2D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.985932  10 C  s                39      0.929034   9 H  s         
-    33      0.874351   6 C  pz               35     -0.747351   7 H  s         
-    20      0.727024   3 H  s                 9      0.719904   1 C  pz        
-    24     -0.704148   5 H  s                52     -0.636589  12 H  s         
-    50     -0.608234  11 H  s                30     -0.519349   6 C  s         
+    52      0.863819  12 H  s                46     -0.799264  10 C  px        
+    24      0.779332   5 H  s                50     -0.679735  11 H  s         
+    39     -0.654263   9 H  s                22     -0.599055   4 H  s         
+    37      0.564925   8 H  s                 8      0.481865   1 C  py        
+    20     -0.476455   3 H  s                30     -0.441178   6 C  s         
 
- Vector   23  Occ=0.000000D+00  E= 1.993919D-01
-              MO Center=  8.6D-02,  4.8D-01,  1.7D-01, r^2= 6.0D+00
+ Vector   20  Occ=0.000000D+00  E= 1.684979D-01
+              MO Center=  5.2D-01, -5.5D-01,  4.5D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.543389  10 C  s                50     -0.928562  11 H  s         
-    30     -0.870074   6 C  s                52     -0.868230  12 H  s         
-    37      0.698064   8 H  s                24      0.650064   5 H  s         
-     9     -0.628062   1 C  pz               35      0.606238   7 H  s         
-     6     -0.569411   1 C  s                33     -0.528404   6 C  pz        
+    35      1.029610   7 H  s                37     -0.909573   8 H  s         
+    24      0.703870   5 H  s                32      0.680232   6 C  py        
+     8      0.609743   1 C  py               52     -0.467965  12 H  s         
+    22     -0.411878   4 H  s                50      0.402370  11 H  s         
+     6      0.393211   1 C  s                46      0.386249  10 C  px        
 
- Vector   24  Occ=0.000000D+00  E= 2.086461D-01
-              MO Center= -1.1D-01, -1.1D+00, -1.6D-01, r^2= 4.4D+00
+ Vector   21  Occ=0.000000D+00  E= 1.834431D-01
+              MO Center= -7.2D-01,  8.9D-02, -3.0D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.118588   3 H  s                39     -1.029742   9 H  s         
-     9      0.965810   1 C  pz               35      0.951831   7 H  s         
-    33     -0.946257   6 C  pz               24     -0.846808   5 H  s         
-    15      0.315714   2 C  s                 5      0.248597   1 C  pz        
-    30     -0.245279   6 C  s                37      0.241560   8 H  s         
+     6      1.777380   1 C  s                45     -1.545290  10 C  s         
+    20     -0.846842   3 H  s                22     -0.837278   4 H  s         
+    39      0.790712   9 H  s                24     -0.762875   5 H  s         
+    50      0.710898  11 H  s                52      0.700674  12 H  s         
+     7     -0.303354   1 C  px               47     -0.235773  10 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.355037D-01
-              MO Center= -8.9D-02,  2.5D-01,  1.4D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.902813D-01
+              MO Center=  1.1D-01, -9.3D-02, -2.0D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.093797   4 H  s                37     -0.990840   8 H  s         
-    32      0.873360   6 C  py                8     -0.854316   1 C  py        
-    50     -0.839238  11 H  s                52      0.674337  12 H  s         
-    46     -0.627176  10 C  px               24     -0.601308   5 H  s         
-    30      0.603926   6 C  s                35      0.577911   7 H  s         
+    30      1.125145   6 C  s                39      0.885013   9 H  s         
+    37     -0.737578   8 H  s                20      0.674341   3 H  s         
+    35     -0.671597   7 H  s                50     -0.658825  11 H  s         
+    22     -0.642204   4 H  s                45     -0.617740  10 C  s         
+    48      0.586916  10 C  pz                8      0.516461   1 C  py        
 
- Vector   26  Occ=0.000000D+00  E= 2.560380D-01
-              MO Center= -7.5D-02, -3.4D-01, -7.8D-03, r^2= 3.6D+00
+ Vector   23  Occ=0.000000D+00  E= 1.998198D-01
+              MO Center=  1.9D-01, -2.1D-01,  2.8D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.868580   2 C  s                30     -1.096536   6 C  s         
-     6     -1.088198   1 C  s                31      1.084164   6 C  px        
-     7     -0.981199   1 C  px               45     -0.740325  10 C  s         
-    17     -0.698716   2 C  py                8     -0.564859   1 C  py        
-    47      0.370979  10 C  py               39      0.357592   9 H  s         
+    30      1.428809   6 C  s                35     -0.878316   7 H  s         
+    45     -0.779132  10 C  s                37     -0.768358   8 H  s         
+    22      0.736964   4 H  s                 9     -0.687896   1 C  pz        
+    20     -0.663131   3 H  s                50      0.625359  11 H  s         
+    52      0.625379  12 H  s                 6     -0.526239   1 C  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.448788D-01
-              MO Center=  9.4D-02,  2.3D-01,  1.1D-02, r^2= 4.9D+00
+ Vector   24  Occ=0.000000D+00  E= 2.075899D-01
+              MO Center= -8.2D-01,  3.1D-01, -5.5D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.365694   2 C  px               46     -1.498436  10 C  px        
-    30     -1.236103   6 C  s                52      1.153617  12 H  s         
-     6      1.136438   1 C  s                50     -1.105651  11 H  s         
-     7      0.965813   1 C  px               31      0.963914   6 C  px        
-    32     -0.950499   6 C  py                8      0.919385   1 C  py        
+    20      1.059614   3 H  s                39     -1.030984   9 H  s         
+    50      1.006176  11 H  s                22     -0.839242   4 H  s         
+     9      0.832239   1 C  pz               48     -0.807995  10 C  pz        
+    47     -0.529194  10 C  py                8      0.328417   1 C  py        
+    45     -0.266791  10 C  s                52      0.261158  12 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.343813D-01
-              MO Center=  5.3D-02,  1.2D+00,  2.7D-03, r^2= 3.4D+00
+ Vector   25  Occ=0.000000D+00  E= 2.354373D-01
+              MO Center=  2.1D-01, -1.8D-01,  2.3D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.109790   2 C  py               45     -2.930235  10 C  s         
-    47      2.874624  10 C  py               15      2.340247   2 C  s         
-    31     -0.899940   6 C  px                7      0.849939   1 C  px        
-    37      0.650306   8 H  s                22      0.604210   4 H  s         
-     6      0.457004   1 C  s                 8     -0.434095   1 C  py        
+    24      1.064610   5 H  s                52     -1.013149  12 H  s         
+    35     -0.818194   7 H  s                46      0.820326  10 C  px        
+    37      0.691085   8 H  s                 8      0.678921   1 C  py        
+    22     -0.609102   4 H  s                45      0.575090  10 C  s         
+    50      0.570178  11 H  s                32     -0.479282   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.496878D-01
-              MO Center= -2.8D-02, -5.7D-01,  2.2D-02, r^2= 3.3D+00
+ Vector   26  Occ=0.000000D+00  E= 2.551807D-01
+              MO Center= -2.5D-01, -3.5D-02, -1.0D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.623490   6 C  px                8      0.497736   1 C  py        
-     7     -0.487054   1 C  px               27     -0.465747   6 C  px        
-     3      0.432239   1 C  px               21     -0.361510   4 H  s         
-    36     -0.357346   8 H  s                15      0.328708   2 C  s         
-    43      0.329072  10 C  py               32      0.310803   6 C  py        
+    15      2.868383   2 C  s                 6     -1.109463   1 C  s         
+    45     -1.080023  10 C  s                 7     -0.998389   1 C  px        
+    47      0.975437  10 C  py               30     -0.735184   6 C  s         
+    16     -0.607342   2 C  px                8     -0.533792   1 C  py        
+    48     -0.376554  10 C  pz               46      0.367057  10 C  px        
+
+ Vector   27  Occ=0.000000D+00  E= 3.453738D-01
+              MO Center=  2.9D-01, -1.4D-01,  9.9D-02, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.789762   2 C  py               16      1.350655   2 C  px        
+     7      1.276956   1 C  px               32     -1.213109   6 C  py        
+    45     -1.210467  10 C  s                37      1.151381   8 H  s         
+    47      1.139382  10 C  py                6      1.123850   1 C  s         
+    35     -1.096720   7 H  s                18     -0.770571   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.332879D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.922703   6 C  s                16     -2.593238   2 C  px        
+    31     -2.435199   6 C  px               15     -2.327905   2 C  s         
+    17      1.274202   2 C  py               32      1.169988   6 C  py        
+    18     -1.152209   2 C  pz               33     -0.984703   6 C  pz        
+     8     -0.853504   1 C  py               46      0.816560  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.502926D-01
+              MO Center= -4.0D-01,  9.7D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.587020  10 C  px                8      0.569965   1 C  py        
+    42      0.460207  10 C  px                4     -0.452432   1 C  py        
+     9     -0.370222   1 C  pz               23      0.365708   5 H  s         
+    51      0.355160  12 H  s                47     -0.346794  10 C  py        
+    15     -0.307232   2 C  s                27     -0.302368   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.898111D-01
+              MO Center= -3.6D-01, -5.6D-01,  1.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.069736   1 C  px                3     -0.702487   1 C  px        
+    16      0.632227   2 C  px               32     -0.563112   6 C  py        
+    46     -0.447390  10 C  px               31     -0.410361   6 C  px        
+     6      0.358018   1 C  s                48     -0.352361  10 C  pz        
+    27      0.319476   6 C  px               15     -0.294823   2 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.049254D-01
+              MO Center=  4.0D-01, -5.0D-02,  4.0D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.822712  10 C  py               29     -0.604809   6 C  pz        
+     9      0.571602   1 C  pz               33      0.552028   6 C  pz        
+    43     -0.447145  10 C  py               14     -0.386914   2 C  pz        
+    17      0.382599   2 C  py               16     -0.322465   2 C  px        
+    49     -0.282830  11 H  s                 5     -0.274169   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.175767D-01
+              MO Center=  1.7D-01,  2.1D-01, -3.8D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.707635   2 C  px               47     -0.701081  10 C  py        
+    48      0.651957  10 C  pz                8      0.610491   1 C  py        
+    15     -0.578058   2 C  s                43      0.504452  10 C  py        
+     7      0.494265   1 C  px               44     -0.480809  10 C  pz        
+    30     -0.435911   6 C  s                18      0.414714   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.675592D-01
+              MO Center= -3.0D-01,  1.5D-01, -9.6D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.925607  10 C  pz                9     -0.744938   1 C  pz        
+    47      0.604992  10 C  py               44     -0.583113  10 C  pz        
+     8     -0.578756   1 C  py                5      0.459088   1 C  pz        
+    19     -0.342818   3 H  s                38      0.341528   9 H  s         
+     4      0.319464   1 C  py               21      0.310095   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.155203D-01
+              MO Center=  6.0D-01, -2.4D-01,  3.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.694094   6 C  pz               29     -0.613331   6 C  pz        
+    17     -0.567131   2 C  py               32      0.536716   6 C  py        
+    16      0.519643   2 C  px               30     -0.494211   6 C  s         
+    28     -0.476876   6 C  py               48     -0.454297  10 C  pz        
+    14      0.323934   2 C  pz                9     -0.321596   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.427780D-01
+              MO Center=  3.8D-01, -7.1D-02,  1.5D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.814747   2 C  px               17      0.763191   2 C  py        
+    13     -0.644550   2 C  py               47      0.635760  10 C  py        
+    30     -0.542255   6 C  s                 8      0.515791   1 C  py        
+    34      0.474786   7 H  s                48     -0.458360  10 C  pz        
+     9     -0.391299   1 C  pz               51     -0.376541  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.522927D-01
+              MO Center=  9.1D-01, -4.7D-01,  4.7D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.648381   1 C  px               36     -0.645339   8 H  s         
+    12     -0.586165   2 C  px               31      0.494633   6 C  px        
+    17      0.469687   2 C  py               30      0.462881   6 C  s         
+    16      0.458356   2 C  px               34     -0.436823   7 H  s         
+    27     -0.412011   6 C  px               46      0.345701  10 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.820961D-01
+              MO Center= -9.7D-02, -3.2D-01,  2.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.545844   2 C  pz                9     -1.016484   1 C  pz        
+    16      1.019924   2 C  px               30     -0.957257   6 C  s         
+    45      0.741856  10 C  s                46     -0.707471  10 C  px        
+    14     -0.629356   2 C  pz                6      0.577091   1 C  s         
+    17     -0.534956   2 C  py                7     -0.484352   1 C  px        
+
+ Vector   38  Occ=0.000000D+00  E= 9.330953D-01
+              MO Center= -1.8D-01, -2.6D-02, -8.1D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.195799   1 C  py               16      1.181791   2 C  px        
+    17     -1.096980   2 C  py               48      0.994887  10 C  pz        
+    30     -0.883782   6 C  s                46     -0.829602  10 C  px        
+     9      0.725049   1 C  pz               22     -0.711085   4 H  s         
+    47      0.714332  10 C  py               50     -0.705222  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.761751D-01
+              MO Center= -6.5D-01,  2.3D-02, -3.0D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.915225   2 C  px               30     -0.809780   6 C  s         
+    18      0.686249   2 C  pz               20     -0.549906   3 H  s         
+     9     -0.538555   1 C  pz               19      0.533442   3 H  s         
+     8      0.520944   1 C  py               17     -0.496344   2 C  py        
+    38      0.484052   9 H  s                21      0.475231   4 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.935713D-01
+              MO Center=  1.9D-01,  8.4D-02, -7.6D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.425901  10 C  px               17     -1.019440   2 C  py        
+    16     -0.925218   2 C  px               52     -0.895636  12 H  s         
+     6     -0.781028   1 C  s                 8      0.767416   1 C  py        
+     9     -0.771078   1 C  pz               24      0.706344   5 H  s         
+    37     -0.696311   8 H  s                42     -0.682696  10 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.042243D+00
+              MO Center= -6.1D-01, -3.5D-02, -2.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.828638   3 H  s                18      0.697538   2 C  pz        
+    19     -0.635402   3 H  s                50     -0.532426  11 H  s         
+    39      0.528147   9 H  s                37     -0.520610   8 H  s         
+    21      0.515618   4 H  s                22     -0.484156   4 H  s         
+    49      0.486550  11 H  s                31      0.477861   6 C  px        
+
+ Vector   42  Occ=0.000000D+00  E= 1.056069D+00
+              MO Center=  6.5D-01, -4.6D-01,  4.5D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.386063   6 C  py               35      1.231430   7 H  s         
+    37     -1.227877   8 H  s                31      0.885846   6 C  px        
+    46     -0.790178  10 C  px               22      0.761410   4 H  s         
+    28     -0.684311   6 C  py                8     -0.595776   1 C  py        
+    52      0.552368  12 H  s                33     -0.544386   6 C  pz        
+
+ Vector   43  Occ=0.000000D+00  E= 1.083934D+00
+              MO Center= -4.9D-01,  3.6D-01, -7.7D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.129240   9 H  s                20     -0.911890   3 H  s         
+    50     -0.748830  11 H  s                38     -0.740772   9 H  s         
+    22      0.685046   4 H  s                19      0.546733   3 H  s         
+    48      0.490049  10 C  pz                9     -0.455556   1 C  pz        
+    49      0.435430  11 H  s                44     -0.424320  10 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.088148D+00
+              MO Center= -4.4D-01, -2.1D-01,  1.9D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.816525   5 H  s                24     -0.616394   5 H  s         
+    32     -0.599408   6 C  py               51     -0.575602  12 H  s         
+    46      0.508844  10 C  px               31     -0.496114   6 C  px        
+    49      0.481444  11 H  s                21     -0.470205   4 H  s         
+    22      0.454379   4 H  s                50     -0.427730  11 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.115792D+00
+              MO Center=  1.3D-01, -1.9D-01,  1.3D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.021474   5 H  s                51     -0.753703  12 H  s         
+    52      0.752932  12 H  s                23     -0.716340   5 H  s         
+    35     -0.619269   7 H  s                30      0.545425   6 C  s         
+    37     -0.527852   8 H  s                 6     -0.500154   1 C  s         
+    31      0.499998   6 C  px               16     -0.372463   2 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.147254D+00
+              MO Center= -1.4D-01,  4.9D-01, -3.8D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.023837  10 C  py               52     -0.960423  12 H  s         
+    17      0.684980   2 C  py                6     -0.610108   1 C  s         
+    24      0.603926   5 H  s                46      0.593581  10 C  px        
+    50     -0.595853  11 H  s                16     -0.581903   2 C  px        
+    31     -0.541954   6 C  px                8      0.529468   1 C  py        
+
+ Vector   47  Occ=0.000000D+00  E= 1.164309D+00
+              MO Center=  8.5D-03, -2.9D-01,  2.1D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.622509   2 C  px               30     -1.589604   6 C  s         
+    31      1.381343   6 C  px               17     -1.292005   2 C  py        
+    18      1.144489   2 C  pz               45      0.855716  10 C  s         
+     8      0.773591   1 C  py               35     -0.725251   7 H  s         
+    15      0.640505   2 C  s                12     -0.636931   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.428961D+00
+              MO Center=  5.0D-01, -3.4D-01,  2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.332553   6 C  s                26     -1.261944   6 C  s         
+    11     -0.926780   2 C  s                15      0.882502   2 C  s         
+    16     -0.846260   2 C  px               37     -0.627858   8 H  s         
+    35     -0.600508   7 H  s                 2     -0.548921   1 C  s         
+    45      0.544721  10 C  s                41     -0.529020  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.516523D+00
+              MO Center=  6.6D-01, -4.5D-01,  3.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.090531   2 C  py               32     -2.266210   6 C  py        
+    16      2.240947   2 C  px               45     -1.598139  10 C  s         
+    31     -1.440897   6 C  px               18     -1.343381   2 C  pz        
+     6      1.306494   1 C  s                33      1.039116   6 C  pz        
+     7      0.824882   1 C  px               35     -0.821604   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.752732D+00
+              MO Center=  4.3D-01, -2.5D-01,  1.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.630396   6 C  s                 6     -2.187357   1 C  s         
+    16     -1.827669   2 C  px               45     -1.767966  10 C  s         
+    15     -1.648965   2 C  s                26     -1.284532   6 C  s         
+     2      0.983050   1 C  s                41      0.971204  10 C  s         
+    31     -0.832497   6 C  px               32      0.730545   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.904157D+00
+              MO Center=  1.4D-01, -6.1D-03,  3.5D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.095382   2 C  s                45     -2.931596  10 C  s         
+    30     -2.378050   6 C  s                 6     -2.265542   1 C  s         
+    11     -1.650800   2 C  s                41      1.037448  10 C  s         
+     2      0.789949   1 C  s                31      0.641761   6 C  px        
+    47      0.559322  10 C  py                7     -0.548871   1 C  px        
+
+ Vector   52  Occ=0.000000D+00  E= 2.043980D+00
+              MO Center= -5.8D-01,  8.4D-02, -1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.257283   1 C  s                45     -3.850545  10 C  s         
+    17      2.183047   2 C  py               16      1.650031   2 C  px        
+     2     -1.554371   1 C  s                41      1.440597  10 C  s         
+    18     -0.874749   2 C  pz                7      0.795520   1 C  px        
+    32     -0.796360   6 C  py               47      0.760361  10 C  py        
 
 
  center of mass
  --------------
- x =  -0.00761944 y =   0.06737633 z =   0.04156890
+ x =   0.16205953 y =  -0.23535594 z =   0.10862371
 
  moments of inertia (a.u.)
  ------------------
-         197.886459770883          -4.560418311370          16.884236632121
-          -4.560418311370         213.535696893084           0.533335128939
-          16.884236632121           0.533335128939         384.801522472691
+         209.344611664534         -23.035601904667         -22.039174988220
+         -23.035601904667         248.394565447506          74.752271458375
+         -22.039174988220          74.752271458375         340.372224794675
 
      Multipole analysis of the density
      ---------------------------------
@@ -62542,19 +158492,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.023781      0.162441      0.162441     -0.348664
-     1   0 1 0     -0.191662     -0.496784     -0.496784      0.801906
-     1   0 0 1     -0.031439     -0.575309     -0.575309      1.119178
+     1   1 0 0     -0.159417     -2.114938     -2.114938      4.070458
+     1   0 1 0      0.045999      3.577650      3.577650     -7.109301
+     1   0 0 1     -0.113051     -1.409145     -1.409145      2.705239
 
-     2   2 0 0    -18.898221    -75.043335    -75.043335    131.188450
-     2   1 1 0      0.173340     -1.466055     -1.466055      3.105449
-     2   1 0 1     -0.094924      5.312292      5.312292    -10.719508
-     2   0 2 0    -19.413169    -69.050732    -69.050732    118.688295
-     2   0 1 1     -0.102793      0.121680      0.121680     -0.346154
-     2   0 0 2    -20.710236    -16.681594    -16.681594     12.652953
+     2   2 0 0    -19.121719    -71.350541    -71.350541    123.579362
+     2   1 1 0      0.363975     -7.118545     -7.118545     14.601066
+     2   1 0 1      0.060923     -6.699466     -6.699466     13.459855
+     2   0 2 0    -19.440551    -60.142988    -60.142988    100.845426
+     2   0 1 1     -0.574877     23.490375     23.490375    -47.555627
+     2   0 0 2    -20.490496    -30.794094    -30.794094     41.097691
 
 
- Parallel integral file used      21 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -62575,27 +158586,27 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.443826  -1.227554   0.245893    0.001058  -0.001600  -0.001998
-   2 C      -0.005757   0.265341   0.128533    0.001309  -0.002846  -0.002364
-   3 H      -2.769428  -2.282738  -1.517580   -0.002124  -0.001482  -0.000504
-   4 H      -4.046680   0.031399   0.548979    0.003067  -0.000375  -0.000667
-   5 H      -2.377871  -2.618747   1.778208    0.000449   0.000287  -0.001468
-   6 C       2.332779  -1.307916  -0.181651    0.001067  -0.002860   0.001685
-   7 H       2.498878  -2.726768   1.332736    0.001646   0.003665   0.010037
-   8 H       4.059063  -0.172392  -0.187252    0.000752  -0.001695   0.000495
-   9 H       2.027474  -2.059177  -2.082797   -0.012937   0.018143  -0.000788
-  10 C       0.104075   2.768884   0.009226    0.001599  -0.003982  -0.006594
-  11 H      -1.571292   3.912322   0.212636    0.003259  -0.004826   0.002829
-  12 H       1.907562   3.725479  -0.177761    0.000855  -0.002430  -0.000662
+   1 C      -2.260656  -1.549326   0.361397   -0.000041   0.000835  -0.002033
+   2 C       0.303729  -0.282303   0.272285   -0.000780   0.001292  -0.001112
+   3 H      -2.891287  -2.080581  -1.549870   -0.001954  -0.001009  -0.000902
+   4 H      -3.693203  -0.264215   1.130914    0.000092   0.000026  -0.001275
+   5 H      -2.191601  -3.256039   1.516255    0.001417   0.001788  -0.001321
+   6 C       2.418699  -1.314273   1.149722   -0.000478   0.000354  -0.005455
+   7 H       2.403895  -3.085991   2.163214   -0.002133   0.004171  -0.000670
+   8 H       4.216795  -0.357926   0.904709   -0.001089   0.001594  -0.002320
+   9 H       0.023541   1.473193  -3.150096    0.005309  -0.014541   0.006563
+  10 C       0.375306   2.133021  -1.218429   -0.000871   0.001481   0.002021
+  11 H      -1.046787   3.490269  -0.545813    0.001287   0.002658   0.006677
+  12 H       2.226637   3.049278  -1.153919   -0.000760   0.001351  -0.000173
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
-string: finished bead   2 energy=       -156.367552
+ string: finished bead   2 energy=       -156.369456
  string: running bead                     3
 
                                  NWChem DFT Module
@@ -62605,6 +158616,16 @@ string: finished bead   2 energy=       -156.367552
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -62621,9 +158642,9 @@ string: finished bead   2 energy=       -156.367552
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -62652,7 +158673,7 @@ string: finished bead   2 energy=       -156.367552
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -62664,331 +158685,570 @@ string: finished bead   2 energy=       -156.367552
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    436.6
-   Time prior to 1st pass:    436.6
+   Time after variat. SCF:    107.7
+   Time prior to 1st pass:    107.7
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215280
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.935D+05 #integrals = 8.805D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1148074
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
- Grid integrated density:      31.999964426982
- Requested integration accuracy:   0.10E-05
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3468539338 -2.77D+02  1.17D-04  2.30D-05   437.3
- Grid integrated density:      31.999964435811
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     2   -156.3468576571 -3.72D-06  4.37D-05  2.29D-06   437.6
- Grid integrated density:      31.999964435480
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     3   -156.3468576895 -3.24D-08  2.17D-05  2.17D-06   437.9
- Grid integrated density:      31.999964435179
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     4   -156.3468579601 -2.71D-07  4.40D-06  8.22D-08   438.2
- Grid integrated density:      31.999964435081
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     5   -156.3468579702 -1.00D-08  1.11D-06  3.74D-09   438.5
- Grid integrated density:      31.999964435125
- Requested integration accuracy:   0.10E-05
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3468579707 -5.40D-10  2.15D-07  7.13D-11   438.8
- Grid integrated density:      31.999964435100
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     7   -156.3468579707 -1.07D-11  9.98D-08  9.33D-12   439.1
+ d= 0,ls=0.0,diis     1   -156.3713926682 -2.76D+02  1.12D-04  2.62D-05   107.7
+ d= 0,ls=0.0,diis     2   -156.3713975665 -4.90D-06  3.69D-05  1.84D-06   107.8
+ d= 0,ls=0.0,diis     3   -156.3713975204  4.62D-08  2.32D-05  2.35D-06   107.8
+ d= 0,ls=0.0,diis     4   -156.3713978121 -2.92D-07  4.89D-06  1.19D-07   107.9
 
 
-         Total DFT energy =     -156.346857970703
-      One electron energy =     -447.218384335854
-           Coulomb energy =      194.886925983310
-    Exchange-Corr. energy =      -24.609558023021
- Nuclear repulsion energy =      120.594158404862
+         Total DFT energy =     -156.371397812055
+      One electron energy =     -445.414106964719
+           Coulomb energy =      193.980262079655
+    Exchange-Corr. energy =      -24.600585384845
+ Nuclear repulsion energy =      119.663032457855
 
- Numeric. integr. density =       31.999964435100
+ Numeric. integr. density =       31.999993119907
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009377D+01
-              MO Center=  5.0D-02,  1.5D+00, -2.1D-02, r^2= 3.0D-02
+ Vector    1  Occ=2.000000D+00  E=-1.012804D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.4D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985323  10 C  s         
+    10      0.985448   2 C  s                11      0.110127   2 C  s         
+    15     -0.095753   2 C  s                30      0.033344   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.147968D-01
-              MO Center=  7.6D-02,  4.8D-02,  1.2D-02, r^2= 1.7D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011334D+01
+              MO Center= -1.2D+00, -7.9D-01,  1.8D-01, r^2= 1.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.343508   2 C  s                30      0.255235   6 C  s         
-     6      0.210903   1 C  s                45      0.181734  10 C  s         
-    11      0.168303   2 C  s                10     -0.163520   2 C  s         
+     1      0.979641   1 C  s                40     -0.113044  10 C  s         
+     2      0.112100   1 C  s                 6     -0.095164   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.938732D-01
-              MO Center= -5.1D-01, -5.2D-01,  6.8D-02, r^2= 2.6D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011102D+01
+              MO Center=  1.8D-01,  1.1D+00, -6.4D-01, r^2= 1.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.542427   1 C  s                30     -0.350728   6 C  s         
-     1     -0.176852   1 C  s                 2      0.167050   1 C  s         
+    40      0.979520  10 C  s                 1      0.111786   1 C  s         
+    41      0.111615  10 C  s                45     -0.092978  10 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.770315D-01
-              MO Center=  3.1D-01,  4.5D-01,  2.3D-03, r^2= 2.5D+00
+ Vector    4  Occ=2.000000D+00  E=-1.009990D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.2D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.415617  10 C  s                30      0.384102   6 C  s         
-    13     -0.200458   2 C  py               41     -0.172455  10 C  s         
-    40      0.165037  10 C  s         
+    25      0.985128   6 C  s                26      0.106528   6 C  s         
+    30     -0.081337   6 C  s                15      0.025441   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.162846D-01
-              MO Center=  1.1D-01,  3.5D-01,  5.3D-02, r^2= 3.6D+00
+ Vector    5  Occ=2.000000D+00  E=-8.054111D-01
+              MO Center=  1.2D-01, -1.2D-01,  5.5D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.475103   2 C  s                45     -0.270227  10 C  s         
-    30     -0.225474   6 C  s                43     -0.198058  10 C  py        
-     6     -0.187065   1 C  s                27     -0.159822   6 C  px        
-     3      0.150802   1 C  px        
+    15      0.333092   2 C  s                45      0.243935  10 C  s         
+     6      0.234098   1 C  s                30      0.195938   6 C  s         
+    11      0.171400   2 C  s                10     -0.162330   2 C  s         
+    26      0.112520   6 C  s                25     -0.101857   6 C  s         
+    40     -0.102286  10 C  s                41      0.101500  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.585184D-01
-              MO Center=  3.0D-01, -1.9D-01,  1.3D-02, r^2= 3.2D+00
+ Vector    6  Occ=2.000000D+00  E=-6.908422D-01
+              MO Center= -5.5D-01, -5.1D-02, -1.3D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.200411   6 C  pz               42     -0.181757  10 C  px        
-    34      0.162561   7 H  s                33      0.151287   6 C  pz        
+     6      0.501127   1 C  s                45     -0.417735  10 C  s         
+     1     -0.164038   1 C  s                 2      0.155114   1 C  s         
+    40      0.136415  10 C  s                41     -0.128290  10 C  s         
+    13     -0.100715   2 C  py               23      0.099596   5 H  s         
+    12     -0.097948   2 C  px               19      0.092884   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.451662D-01
-              MO Center=  9.0D-04,  3.3D-01,  5.9D-02, r^2= 3.3D+00
+ Vector    7  Occ=2.000000D+00  E=-6.787781D-01
+              MO Center=  4.9D-01, -1.3D-01,  1.3D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.238124  10 C  py               13      0.227973   2 C  py        
-     3     -0.187302   1 C  px               27      0.178935   6 C  px        
-    17      0.164096   2 C  py               45     -0.160526  10 C  s         
+    30      0.415134   6 C  s                45     -0.347431  10 C  s         
+     6     -0.225008   1 C  s                26      0.172492   6 C  s         
+    25     -0.163863   6 C  s                12      0.153184   2 C  px        
+    40      0.113196  10 C  s                41     -0.108368  10 C  s         
+    34      0.096702   7 H  s                13     -0.093694   2 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.392731D-01
-              MO Center= -4.6D-02, -2.6D-02, -1.2D-02, r^2= 3.3D+00
+ Vector    8  Occ=2.000000D+00  E=-5.194256D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.207295  10 C  px               29      0.196542   6 C  pz        
-     4     -0.150211   1 C  py        
+    15      0.467666   2 C  s                30     -0.281442   6 C  s         
+    45     -0.192424  10 C  s                 6     -0.187003   1 C  s         
+    27     -0.179148   6 C  px                3      0.144095   1 C  px        
+    43     -0.141597  10 C  py               11      0.138221   2 C  s         
+    10     -0.134380   2 C  s                34     -0.125243   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.930095D-01
-              MO Center= -6.4D-01, -7.9D-01, -8.3D-02, r^2= 2.7D+00
+ Vector    9  Occ=2.000000D+00  E=-4.517674D-01
+              MO Center=  4.6D-01, -3.0D-01,  2.5D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.321542   1 C  pz                9      0.256086   1 C  pz        
-    19     -0.216316   3 H  s                20     -0.201303   3 H  s         
-    29     -0.192863   6 C  pz               33     -0.161924   6 C  pz        
+    28      0.227374   6 C  py                3     -0.170913   1 C  px        
+    34     -0.157758   7 H  s                13      0.145146   2 C  py        
+    32      0.144737   6 C  py               12      0.136645   2 C  px        
+    36      0.133165   8 H  s                42      0.127491  10 C  px        
+    35     -0.126197   7 H  s                27      0.117969   6 C  px        
 
- Vector   13  Occ=2.000000D+00  E=-3.721412D-01
-              MO Center= -6.0D-01,  3.3D-02,  1.8D-01, r^2= 3.5D+00
+ Vector   10  Occ=2.000000D+00  E=-4.441892D-01
+              MO Center=  1.7D-01, -1.8D-01,  1.2D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.287486   1 C  py                8      0.227202   1 C  py        
-    42      0.197219  10 C  px               21      0.177823   4 H  s         
-    23     -0.167438   5 H  s                24     -0.165574   5 H  s         
-    22      0.162622   4 H  s                51      0.156108  12 H  s         
-    52      0.155974  12 H  s         
+    27      0.196893   6 C  px                4      0.194398   1 C  py        
+    42     -0.177201  10 C  px               12     -0.175813   2 C  px        
+    23     -0.153590   5 H  s                51     -0.146972  12 H  s         
+     8      0.138958   1 C  py               30      0.131604   6 C  s         
+    43     -0.131984  10 C  py               46     -0.130454  10 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.519505D-01
-              MO Center=  5.7D-01, -3.4D-01,  6.5D-02, r^2= 3.0D+00
+ Vector   11  Occ=2.000000D+00  E=-4.333616D-01
+              MO Center= -4.8D-01,  2.6D-01, -3.5D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.222118   6 C  py                3      0.219396   1 C  px        
-    37      0.215947   8 H  s                36      0.201347   8 H  s         
-    13     -0.193233   2 C  py               32      0.182642   6 C  py        
-    27      0.174327   6 C  px                7      0.165741   1 C  px        
-    43      0.161001  10 C  py        
+    44      0.223204  10 C  pz                5      0.184394   1 C  pz        
+    48      0.162760  10 C  pz               38     -0.160410   9 H  s         
+    39     -0.144507   9 H  s                 4      0.135893   1 C  py        
+     9      0.134850   1 C  pz               43      0.134040  10 C  py        
+    49      0.129696  11 H  s                21      0.128291   4 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.264509D-01
-              MO Center=  2.4D-01,  1.6D-01,  7.4D-03, r^2= 3.0D+00
+ Vector   12  Occ=2.000000D+00  E=-3.861620D-01
+              MO Center= -7.9D-01,  8.6D-02, -3.6D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.264773   2 C  px               28      0.231530   6 C  py        
-    16      0.195341   2 C  px               32      0.182995   6 C  py        
-    27     -0.177077   6 C  px               50      0.174518  11 H  s         
-     3     -0.163879   1 C  px               42     -0.159815  10 C  px        
-    49      0.152720  11 H  s         
+     5      0.264859   1 C  pz                9      0.211757   1 C  pz        
+    44     -0.205759  10 C  pz               19     -0.184323   3 H  s         
+    20     -0.169245   3 H  s                48     -0.163975  10 C  pz        
+    38      0.160064   9 H  s                43     -0.153591  10 C  py        
+    21      0.150892   4 H  s                49     -0.142787  11 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.352786D-01
-              MO Center=  4.7D-02,  6.7D-01, -2.3D-02, r^2= 2.1D+00
+ Vector   13  Occ=2.000000D+00  E=-3.696659D-01
+              MO Center= -2.6D-01, -4.7D-01,  2.4D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.374753  10 C  pz               44      0.346517  10 C  pz        
-    18      0.318482   2 C  pz               14      0.301340   2 C  pz        
+     4      0.210632   1 C  py               23     -0.195431   5 H  s         
+    24     -0.183910   5 H  s                27     -0.178580   6 C  px        
+     8      0.170213   1 C  py               42      0.169813  10 C  px        
+     3     -0.149252   1 C  px                5     -0.144871   1 C  pz        
+    36     -0.139858   8 H  s                37     -0.137038   8 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.795349D-02
-              MO Center= -6.5D-02,  5.7D-01, -1.2D-02, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.626275D-01
+              MO Center=  1.9D-01,  4.4D-01, -2.0D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.646839   2 C  pz               48     -0.628549  10 C  pz        
-    20      0.411930   3 H  s                14      0.377893   2 C  pz        
-    44     -0.324847  10 C  pz               39      0.309264   9 H  s         
-    24     -0.160394   5 H  s                 6     -0.151755   1 C  s         
-     9      0.152067   1 C  pz        
+    42      0.255981  10 C  px               12     -0.230947   2 C  px        
+    46      0.214028  10 C  px                3      0.179004   1 C  px        
+    27      0.168099   6 C  px               51      0.167832  12 H  s         
+    52      0.163437  12 H  s                16     -0.144064   2 C  px        
+    50     -0.144565  11 H  s                 7      0.137484   1 C  px        
 
- Vector   18  Occ=0.000000D+00  E= 1.103125D-01
-              MO Center=  3.0D-01, -6.5D-01, -1.2D-01, r^2= 5.2D+00
+ Vector   15  Occ=2.000000D+00  E=-3.339360D-01
+              MO Center=  2.9D-01, -2.1D-01,  1.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.267995   6 C  s                 6      1.051392   1 C  s         
-    39     -0.858219   9 H  s                35     -0.734577   7 H  s         
-    24     -0.659658   5 H  s                20     -0.577361   3 H  s         
-    45      0.513475  10 C  s                37     -0.457752   8 H  s         
-    52     -0.433657  12 H  s                22     -0.427709   4 H  s         
+    13      0.242655   2 C  py               43     -0.215152  10 C  py        
+     3     -0.186012   1 C  px               17      0.167230   2 C  py        
+    47     -0.166004  10 C  py                4     -0.159403   1 C  py        
+    35      0.160065   7 H  s                44      0.156428  10 C  pz        
+    28     -0.151024   6 C  py               37     -0.147527   8 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.470704D-01
-              MO Center=  3.4D-01,  6.0D-02,  2.6D-02, r^2= 5.6D+00
+ Vector   16  Occ=2.000000D+00  E=-2.410749D-01
+              MO Center=  6.0D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.936190   4 H  s                37      0.928783   8 H  s         
-    32     -0.652438   6 C  py               52      0.641575  12 H  s         
-    39     -0.632099   9 H  s                 6     -0.611389   1 C  s         
-    35     -0.566045   7 H  s                45     -0.521715  10 C  s         
-    31     -0.484986   6 C  px               47     -0.477961  10 C  py        
+    33      0.331665   6 C  pz               29      0.305353   6 C  pz        
+    18      0.277868   2 C  pz               14      0.268596   2 C  pz        
+    32      0.180015   6 C  py               28      0.168991   6 C  py        
+    13      0.145015   2 C  py               17      0.142374   2 C  py        
+    39      0.131974   9 H  s                20      0.128325   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.695801D-01
-              MO Center= -2.5D-01,  7.3D-01,  1.4D-01, r^2= 5.2D+00
+ Vector   17  Occ=0.000000D+00  E= 3.653924D-02
+              MO Center=  5.2D-01, -3.5D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.026650  11 H  s                52     -0.892869  12 H  s         
-    22      0.848878   4 H  s                46      0.839305  10 C  px        
-     7      0.730140   1 C  px               37     -0.506508   8 H  s         
-    31      0.446663   6 C  px               35      0.416631   7 H  s         
-    24     -0.328918   5 H  s                16      0.304336   2 C  px        
+    33     -0.555176   6 C  pz               18      0.528255   2 C  pz        
+    14      0.324292   2 C  pz               20      0.324722   3 H  s         
+    32     -0.311058   6 C  py               17      0.304126   2 C  py        
+    39      0.299758   9 H  s                29     -0.293085   6 C  pz        
+    22     -0.216687   4 H  s                50     -0.202174  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.792346D-01
-              MO Center= -2.2D-01, -1.0D+00,  8.3D-02, r^2= 4.9D+00
+ Vector   18  Occ=0.000000D+00  E= 1.192598D-01
+              MO Center= -2.2D-01,  5.3D-02, -1.3D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.503343   1 C  s                24     -1.366784   5 H  s         
-    30     -1.200744   6 C  s                39      0.977850   9 H  s         
-    37      0.699716   8 H  s                 8     -0.576550   1 C  py        
-    20     -0.557860   3 H  s                33      0.524372   6 C  pz        
-     9      0.297465   1 C  pz               16      0.213331   2 C  px        
+     6      1.253438   1 C  s                45      1.219619  10 C  s         
+    52     -0.669760  12 H  s                22     -0.664430   4 H  s         
+    24     -0.656584   5 H  s                30      0.645141   6 C  s         
+    50     -0.638868  11 H  s                20     -0.628401   3 H  s         
+    39     -0.628433   9 H  s                37     -0.543194   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.833597D-01
-              MO Center= -1.3D-01, -4.6D-01, -1.7D-01, r^2= 5.5D+00
+ Vector   19  Occ=0.000000D+00  E= 1.573061D-01
+              MO Center= -8.7D-02,  2.1D-01, -1.3D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.119911   1 C  s                20     -1.069755   3 H  s         
-    35      1.056568   7 H  s                33     -0.800882   6 C  pz        
-    45     -0.757308  10 C  s                 9     -0.620166   1 C  pz        
-    52      0.613866  12 H  s                39     -0.573171   9 H  s         
-    22     -0.569075   4 H  s                50      0.447577  11 H  s         
+    52      0.862832  12 H  s                46     -0.801560  10 C  px        
+    24      0.750904   5 H  s                50     -0.691067  11 H  s         
+    22     -0.652962   4 H  s                39     -0.637972   9 H  s         
+    37      0.570860   8 H  s                20     -0.515724   3 H  s         
+     8      0.486666   1 C  py                7     -0.437764   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.017392D-01
-              MO Center=  4.4D-01,  7.4D-01,  1.6D-01, r^2= 5.7D+00
+ Vector   20  Occ=0.000000D+00  E= 1.680182D-01
+              MO Center=  5.0D-01, -5.6D-01,  4.3D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.647138  10 C  s                30     -1.169972   6 C  s         
-    50     -1.010771  11 H  s                52     -0.947578  12 H  s         
-    37      0.885055   8 H  s                35      0.634194   7 H  s         
-    33     -0.495677   6 C  pz               17     -0.466172   2 C  py        
-     6     -0.454606   1 C  s                24      0.433211   5 H  s         
+    35      1.042915   7 H  s                37     -0.885230   8 H  s         
+    32      0.680047   6 C  py               24      0.661533   5 H  s         
+     8      0.581293   1 C  py                6      0.464194   1 C  s         
+    45     -0.452669  10 C  s                52     -0.431944  12 H  s         
+    22     -0.424735   4 H  s                50      0.416735  11 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.110331D-01
-              MO Center= -4.8D-01, -9.5D-01, -1.9D-01, r^2= 4.5D+00
+ Vector   21  Occ=0.000000D+00  E= 1.837888D-01
+              MO Center= -6.6D-01,  6.6D-02, -3.1D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.263703   3 H  s                 9      1.083303   1 C  pz        
-    39     -0.820666   9 H  s                35      0.802101   7 H  s         
-    24     -0.782623   5 H  s                33     -0.746345   6 C  pz        
-    22     -0.570524   4 H  s                15      0.502849   2 C  s         
-    30     -0.490821   6 C  s                37      0.376822   8 H  s         
+     6      1.744374   1 C  s                45     -1.565540  10 C  s         
+    20     -0.835104   3 H  s                24     -0.838852   5 H  s         
+    39      0.797244   9 H  s                22     -0.751657   4 H  s         
+    50      0.721853  11 H  s                52      0.710710  12 H  s         
+     7     -0.284759   1 C  px               37      0.255966   8 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.357428D-01
-              MO Center= -2.1D-01,  2.5D-01,  2.2D-01, r^2= 6.0D+00
+ Vector   22  Occ=0.000000D+00  E= 1.901204D-01
+              MO Center=  3.4D-01, -1.9D-01, -1.1D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.076597   4 H  s                50     -0.944743  11 H  s         
-    37     -0.864571   8 H  s                 8     -0.857759   1 C  py        
-    32      0.851645   6 C  py               24     -0.719686   5 H  s         
-    30      0.711420   6 C  s                35      0.683322   7 H  s         
-    46     -0.636698  10 C  px               52      0.615707  12 H  s         
+    30      1.279250   6 C  s                39      0.839514   9 H  s         
+    37     -0.823222   8 H  s                35     -0.763893   7 H  s         
+    45     -0.745266  10 C  s                20      0.606202   3 H  s         
+    22     -0.584422   4 H  s                52      0.543034  12 H  s         
+    50     -0.529422  11 H  s                48      0.513531  10 C  pz        
 
- Vector   26  Occ=0.000000D+00  E= 2.601818D-01
-              MO Center= -1.7D-01, -3.3D-01,  2.1D-02, r^2= 3.6D+00
+ Vector   23  Occ=0.000000D+00  E= 2.003711D-01
+              MO Center= -1.2D-01, -2.6D-01,  2.0D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.867527   2 C  s                 6     -1.135681   1 C  s         
-    31      1.103462   6 C  px               30     -1.048702   6 C  s         
-     7     -0.983470   1 C  px               45     -0.723522  10 C  s         
-    17     -0.710017   2 C  py                8     -0.647614   1 C  py        
-    39      0.386116   9 H  s                37     -0.367782   8 H  s         
+    30      1.283432   6 C  s                22      0.830963   4 H  s         
+    20     -0.810316   3 H  s                35     -0.801926   7 H  s         
+     9     -0.797392   1 C  pz               37     -0.660347   8 H  s         
+    45     -0.643180  10 C  s                50      0.631002  11 H  s         
+    48     -0.517899  10 C  pz               52      0.517894  12 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.422139D-01
-              MO Center=  1.7D-01,  2.6D-01,  1.5D-03, r^2= 4.9D+00
+ Vector   24  Occ=0.000000D+00  E= 2.065477D-01
+              MO Center= -7.4D-01,  4.3D-01, -5.6D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.339773   2 C  px               46     -1.494957  10 C  px        
-    30     -1.329356   6 C  s                52      1.191510  12 H  s         
-     6      1.125744   1 C  s                50     -1.085509  11 H  s         
-    31      1.021894   6 C  px                7      0.919712   1 C  px        
-     8      0.895263   1 C  py               32     -0.889804   6 C  py        
+    39     -1.061631   9 H  s                50      1.062819  11 H  s         
+    20      0.972989   3 H  s                48     -0.831111  10 C  pz        
+    22     -0.819777   4 H  s                 9      0.756518   1 C  pz        
+    47     -0.571403  10 C  py                8      0.345541   1 C  py        
+    52      0.260133  12 H  s                45     -0.246153  10 C  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.255596D-01
-              MO Center=  5.7D-02,  1.2D+00, -2.0D-02, r^2= 3.4D+00
+ Vector   25  Occ=0.000000D+00  E= 2.353184D-01
+              MO Center=  2.3D-01, -1.1D-01,  1.8D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.087465   2 C  py               45     -2.972333  10 C  s         
-    47      2.813287  10 C  py               15      2.352723   2 C  s         
-    31     -0.863734   6 C  px                7      0.837296   1 C  px        
-    37      0.629861   8 H  s                22      0.543128   4 H  s         
-     6      0.482660   1 C  s                52     -0.412122  12 H  s         
+    52     -1.044795  12 H  s                24      1.034912   5 H  s         
+    46      0.838575  10 C  px               35     -0.771124   7 H  s         
+    37      0.719357   8 H  s                 8      0.672289   1 C  py        
+    22     -0.614723   4 H  s                50      0.559109  11 H  s         
+    45      0.511015  10 C  s                32     -0.475194   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.499065D-01
-              MO Center= -4.3D-02, -6.1D-01,  4.0D-02, r^2= 3.3D+00
+ Vector   26  Occ=0.000000D+00  E= 2.532800D-01
+              MO Center= -2.5D-01, -2.6D-02, -9.6D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.684904   6 C  px                8      0.560372   1 C  py        
-    27     -0.473676   6 C  px                7     -0.454655   1 C  px        
-     3      0.430055   1 C  px               15      0.362633   2 C  s         
-    21     -0.359049   4 H  s                36     -0.343943   8 H  s         
-     4     -0.310950   1 C  py               43      0.311507  10 C  py        
+    15      2.866611   2 C  s                 6     -1.127973   1 C  s         
+    45     -1.059561  10 C  s                 7     -0.990523   1 C  px        
+    47      0.948360  10 C  py               30     -0.726515   6 C  s         
+    16     -0.605496   2 C  px                8     -0.533763   1 C  py        
+    48     -0.420042  10 C  pz               18     -0.360913   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.458234D-01
+              MO Center=  2.8D-01, -1.5D-01,  1.0D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.797290   2 C  py               16      1.318984   2 C  px        
+     7      1.287740   1 C  px               32     -1.189359   6 C  py        
+    45     -1.170550  10 C  s                37      1.141195   8 H  s         
+    47      1.133833  10 C  py                6      1.120058   1 C  s         
+    35     -1.089223   7 H  s                18     -0.785200   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.335087D-01
+              MO Center=  1.1D+00, -5.8D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.905066   6 C  s                16     -2.599841   2 C  px        
+    31     -2.422565   6 C  px               15     -2.323379   2 C  s         
+    17      1.243586   2 C  py               32      1.183953   6 C  py        
+    18     -1.167168   2 C  pz               33     -1.009826   6 C  pz        
+     8     -0.856586   1 C  py               46      0.816152  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.500171D-01
+              MO Center= -3.9D-01,  8.3D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.589700  10 C  px                8      0.562070   1 C  py        
+    42      0.457503  10 C  px                4     -0.445968   1 C  py        
+     9     -0.374178   1 C  pz               23      0.368922   5 H  s         
+    51      0.354223  12 H  s                47     -0.320057  10 C  py        
+    27     -0.310940   6 C  px               15     -0.287562   2 C  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.902538D-01
+              MO Center= -3.2D-01, -5.1D-01,  1.5D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.058398   1 C  px                3     -0.691012   1 C  px        
+    32     -0.588715   6 C  py               16      0.585515   2 C  px        
+    46     -0.453071  10 C  px               31     -0.408350   6 C  px        
+    48     -0.363811  10 C  pz                6      0.337868   1 C  s         
+    47      0.308906  10 C  py               27      0.302565   6 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.023557D-01
+              MO Center=  3.8D-01, -5.4D-02,  3.4D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.795975  10 C  py               29     -0.594823   6 C  pz        
+     9      0.568473   1 C  pz               33      0.530086   6 C  pz        
+    43     -0.442163  10 C  py               14     -0.391806   2 C  pz        
+    17      0.361321   2 C  py               16     -0.357962   2 C  px        
+    49     -0.282394  11 H  s                 5     -0.266747   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.156212D-01
+              MO Center=  1.6D-01,  2.1D-01, -3.8D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.713465  10 C  py               16      0.707407   2 C  px        
+    48      0.668732  10 C  pz               15     -0.613500   2 C  s         
+     8      0.608014   1 C  py                7      0.504132   1 C  px        
+    43      0.502318  10 C  py               44     -0.474294  10 C  pz        
+    30     -0.433998   6 C  s                18      0.425467   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.677405D-01
+              MO Center= -3.5D-01,  1.3D-01, -8.7D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.909759  10 C  pz                9     -0.798832   1 C  pz        
+     8     -0.573223   1 C  py               44     -0.564735  10 C  pz        
+    47      0.554021  10 C  py                5      0.480707   1 C  pz        
+    19     -0.346306   3 H  s                38      0.342109   9 H  s         
+     4      0.331529   1 C  py               21      0.307689   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.135586D-01
+              MO Center=  6.5D-01, -2.9D-01,  3.6D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.756093   6 C  pz               29     -0.667363   6 C  pz        
+    32      0.513454   6 C  py               17     -0.484549   2 C  py        
+    28     -0.456157   6 C  py               16      0.424344   2 C  px        
+    48     -0.396301  10 C  pz               30     -0.371233   6 C  s         
+    14      0.336174   2 C  pz                9     -0.286733   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.425459D-01
+              MO Center=  3.0D-01, -1.5D-01,  1.5D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.882596   2 C  py               16      0.710396   2 C  px        
+    47      0.698046  10 C  py               13     -0.644961   2 C  py        
+    48     -0.511365  10 C  pz                8      0.504648   1 C  py        
+    34      0.481872   7 H  s                 7      0.471324   1 C  px        
+    30     -0.383144   6 C  s                51     -0.359582  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.513985D-01
+              MO Center=  9.6D-01, -5.3D-01,  5.0D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.650684   8 H  s                 7      0.643897   1 C  px        
+    12     -0.558958   2 C  px               31      0.540858   6 C  px        
+    30      0.504863   6 C  s                34     -0.464756   7 H  s         
+    27     -0.435976   6 C  px               17      0.430331   2 C  py        
+    16      0.387456   2 C  px               46      0.368129  10 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.872116D-01
+              MO Center= -7.5D-02, -1.7D-01,  1.3D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.528662   2 C  pz               16      1.207243   2 C  px        
+    30     -1.073892   6 C  s                 9     -1.052442   1 C  pz        
+    46     -0.762320  10 C  px               45      0.740590  10 C  s         
+     6      0.644665   1 C  s                14     -0.594316   2 C  pz        
+    48     -0.496090  10 C  pz               20     -0.474584   3 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.345950D-01
+              MO Center= -1.7D-01, -1.6D-02, -8.9D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.196096   2 C  px                8      1.179490   1 C  py        
+    17     -1.060412   2 C  py               48      0.966016  10 C  pz        
+    30     -0.879646   6 C  s                46     -0.866697  10 C  px        
+     9      0.735106   1 C  pz               22     -0.713736   4 H  s         
+    50     -0.709316  11 H  s                47      0.704186  10 C  py        
+
+ Vector   39  Occ=0.000000D+00  E= 9.749893D-01
+              MO Center= -6.1D-01,  8.1D-02, -3.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.943463   2 C  px               30     -0.800788   6 C  s         
+    18      0.633903   2 C  pz               19      0.519387   3 H  s         
+     8      0.500364   1 C  py               38      0.493465   9 H  s         
+    17     -0.484372   2 C  py               20     -0.481659   3 H  s         
+    21      0.479785   4 H  s                49      0.462083  11 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.944299D-01
+              MO Center=  1.7D-01,  6.0D-04, -4.2D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.382697  10 C  px               17     -1.031676   2 C  py        
+    16     -0.876258   2 C  px               52     -0.857887  12 H  s         
+     8      0.814029   1 C  py                9     -0.773480   1 C  pz        
+     6     -0.759627   1 C  s                24      0.736835   5 H  s         
+    37     -0.700844   8 H  s                35      0.683181   7 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042438D+00
+              MO Center= -5.9D-01,  2.8D-02, -3.2D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.799985   3 H  s                18      0.695720   2 C  pz        
+    19     -0.619549   3 H  s                39      0.568747   9 H  s         
+    50     -0.563098  11 H  s                21      0.507063   4 H  s         
+    38     -0.505870   9 H  s                49      0.497206  11 H  s         
+    37     -0.485756   8 H  s                22     -0.477789   4 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.054901D+00
+              MO Center=  6.8D-01, -4.7D-01,  4.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.398055   6 C  py               35      1.247036   7 H  s         
+    37     -1.218265   8 H  s                31      0.861154   6 C  px        
+    46     -0.784563  10 C  px               22      0.736995   4 H  s         
+    28     -0.693312   6 C  py                8     -0.587942   1 C  py        
+    52      0.552788  12 H  s                33     -0.546541   6 C  pz        
+
+ Vector   43  Occ=0.000000D+00  E= 1.081426D+00
+              MO Center= -6.7D-01,  3.4D-01, -7.5D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.106000   9 H  s                20     -0.962982   3 H  s         
+    50     -0.823226  11 H  s                22      0.758215   4 H  s         
+    38     -0.714662   9 H  s                19      0.573458   3 H  s         
+     9     -0.523433   1 C  pz               48      0.515032  10 C  pz        
+    49      0.487453  11 H  s                44     -0.434862  10 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.088884D+00
+              MO Center= -3.3D-01, -2.7D-01,  1.9D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.841390   5 H  s                24     -0.645003   5 H  s         
+    51     -0.622236  12 H  s                32     -0.611974   6 C  py        
+    31     -0.501304   6 C  px               46      0.501327  10 C  px        
+    17     -0.454819   2 C  py               49      0.424453  11 H  s         
+    16     -0.416366   2 C  px               21     -0.400538   4 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.114441D+00
+              MO Center=  3.1D-01, -9.2D-02,  9.9D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.952289   5 H  s                52      0.854849  12 H  s         
+    51     -0.797388  12 H  s                23     -0.683731   5 H  s         
+    35     -0.626232   7 H  s                37     -0.599051   8 H  s         
+    31      0.584959   6 C  px               30      0.480205   6 C  s         
+     6     -0.453320   1 C  s                27     -0.388746   6 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.148372D+00
+              MO Center= -4.4D-01,  4.4D-01, -4.1D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.929210  10 C  py               52     -0.917240  12 H  s         
+    24      0.693945   5 H  s                 8      0.676064   1 C  py        
+    46      0.605245  10 C  px                6     -0.581287   1 C  s         
+    50     -0.576072  11 H  s                49      0.517709  11 H  s         
+    38      0.514092   9 H  s                39     -0.470475   9 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.165393D+00
+              MO Center=  1.2D-01, -2.5D-01,  2.3D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.703088   2 C  px               30     -1.639630   6 C  s         
+    31      1.415508   6 C  px               17     -1.367319   2 C  py        
+    18      1.228946   2 C  pz               45      0.780401  10 C  s         
+    35     -0.737938   7 H  s                 8      0.685184   1 C  py        
+    37     -0.680366   8 H  s                15      0.676002   2 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.427180D+00
+              MO Center=  4.9D-01, -3.3D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.315071   6 C  s                26     -1.256875   6 C  s         
+    11     -0.927041   2 C  s                15      0.890709   2 C  s         
+    16     -0.830932   2 C  px               37     -0.624575   8 H  s         
+    35     -0.597061   7 H  s                45      0.547447  10 C  s         
+     2     -0.544438   1 C  s                41     -0.538003  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.514573D+00
+              MO Center=  6.5D-01, -4.4D-01,  3.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.088410   2 C  py               32     -2.255807   6 C  py        
+    16      2.230061   2 C  px               45     -1.552871  10 C  s         
+    31     -1.413910   6 C  px               18     -1.338544   2 C  pz        
+     6      1.309073   1 C  s                33      1.021942   6 C  pz        
+     7      0.832903   1 C  px               35     -0.809596   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.749287D+00
+              MO Center=  4.5D-01, -2.5D-01,  1.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.675305   6 C  s                 6     -2.113658   1 C  s         
+    16     -1.822049   2 C  px               45     -1.785162  10 C  s         
+    15     -1.715298   2 C  s                26     -1.294925   6 C  s         
+    41      0.969477  10 C  s                 2      0.956786   1 C  s         
+    31     -0.852342   6 C  px               32      0.698538   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.907341D+00
+              MO Center=  9.7D-02, -3.2D-02,  3.3D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.032965   2 C  s                45     -2.869547  10 C  s         
+     6     -2.415292   1 C  s                30     -2.285341   6 C  s         
+    11     -1.642271   2 C  s                41      1.014672  10 C  s         
+     2      0.846260   1 C  s                31      0.607820   6 C  px        
+     7     -0.572094   1 C  px               47      0.518083  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.040085D+00
+              MO Center= -5.7D-01,  1.1D-01, -2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.198395   1 C  s                45     -3.897311  10 C  s         
+    17      2.177411   2 C  py               16      1.631202   2 C  px        
+     2     -1.542171   1 C  s                41      1.451175  10 C  s         
+    18     -0.905870   2 C  pz               32     -0.824835   6 C  py        
+     7      0.776795   1 C  px               47      0.737179  10 C  py        
 
 
  center of mass
  --------------
- x =  -0.01668725 y =   0.08841174 z =   0.06965112
+ x =   0.16296117 y =  -0.23420579 z =   0.10628940
 
  moments of inertia (a.u.)
  ------------------
-         195.278747725609          -8.838455185415          14.876234979542
-          -8.838455185415         211.122057641045           4.873736031326
-          14.876234979542           4.873736031326         378.996498040329
+         211.141103722635         -22.695012687674         -22.414090519641
+         -22.695012687674         249.591530608517          76.159512518063
+         -22.414090519641          76.159512518063         340.852466346436
 
      Multipole analysis of the density
      ---------------------------------
@@ -62997,19 +159257,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.045446      0.327366      0.327366     -0.700178
-     1   0 1 0     -0.188650     -0.905054     -0.905054      1.621457
-     1   0 0 1     -0.034783     -0.973593     -0.973593      1.912403
+     1   1 0 0     -0.157757     -2.124546     -2.124546      4.091335
+     1   0 1 0      0.046803      3.543184      3.543184     -7.039566
+     1   0 0 1     -0.122767     -1.359839     -1.359839      2.596912
 
-     2   2 0 0    -18.986947    -74.053790    -74.053790    129.120633
-     2   1 1 0      0.345723     -2.911460     -2.911460      6.168643
-     2   1 0 1      0.077425      4.683089      4.683089     -9.288753
-     2   0 2 0    -19.754479    -68.072935    -68.072935    116.391392
-     2   0 1 1     -0.330980      1.415812      1.415812     -3.162604
-     2   0 0 2    -20.638627    -16.837234    -16.837234     13.035841
+     2   2 0 0    -19.098351    -71.352101    -71.352101    123.605850
+     2   1 1 0      0.313852     -6.994380     -6.994380     14.302612
+     2   1 0 1      0.085460     -6.809080     -6.809080     13.703621
+     2   0 2 0    -19.400901    -60.353718    -60.353718    101.306535
+     2   0 1 1     -0.664985     23.930805     23.930805    -48.526596
+     2   0 0 2    -20.481781    -31.169441    -31.169441     41.857101
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -63030,27 +159351,27 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.430887  -1.255734   0.264093    0.002076  -0.003275  -0.004195
-   2 C      -0.022962   0.284927   0.232107    0.004096  -0.007146  -0.009771
-   3 H      -2.800815  -2.165536  -1.573840   -0.003674  -0.002570  -0.000945
-   4 H      -4.018750  -0.027637   0.698068    0.006417  -0.000462  -0.001300
-   5 H      -2.327873  -2.770666   1.667492    0.000499   0.000201  -0.002411
-   6 C       2.321051  -1.240993  -0.123299    0.003159  -0.005842   0.005505
-   7 H       2.460117  -2.778860   1.303433    0.003578   0.003972   0.024256
-   8 H       4.054708  -0.121139   0.023006    0.002569  -0.002289   0.002059
-   9 H       1.807629  -1.465011  -2.155649   -0.030361   0.037402  -0.004654
-  10 C       0.094183   2.769908  -0.040725    0.002891  -0.007187  -0.013764
-  11 H      -1.560646   3.914572   0.203083    0.006771  -0.008907   0.006287
-  12 H       1.917141   3.687084  -0.246241    0.001979  -0.003899  -0.001066
+   1 C      -2.257577  -1.549721   0.367221    0.000179   0.000842  -0.001016
+   2 C       0.306958  -0.285363   0.265012   -0.000724   0.000897   0.000344
+   3 H      -2.873584  -2.069778  -1.549017   -0.000680  -0.000212  -0.000385
+   4 H      -3.693572  -0.264299   1.131600   -0.000359  -0.000097  -0.001202
+   5 H      -2.202261  -3.261226   1.518111    0.000730   0.001205  -0.001034
+   6 C       2.418994  -1.313402   1.164835   -0.000603   0.000430  -0.002703
+   7 H       2.425091  -3.104715   2.152007   -0.000506   0.002061  -0.000917
+   8 H       4.221932  -0.368360   0.911584   -0.000963   0.000933  -0.002127
+   9 H       0.003977   1.570235  -3.194235    0.003029  -0.008592   0.004300
+  10 C       0.373660   2.134630  -1.235738   -0.000351   0.000216   0.002064
+  11 H      -1.062571   3.484261  -0.589830    0.001120   0.001471   0.002795
+  12 H       2.220112   3.057452  -1.151289   -0.000874   0.000845  -0.000117
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
-string: finished bead   3 energy=       -156.346858
+ string: finished bead   3 energy=       -156.371398
  string: running bead                     4
 
                                  NWChem DFT Module
@@ -63060,6 +159381,16 @@ string: finished bead   3 energy=       -156.346858
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -63076,9 +159407,9 @@ string: finished bead   3 energy=       -156.346858
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -63107,7 +159438,7 @@ string: finished bead   3 energy=       -156.346858
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -63119,27414 +159450,571 @@ string: finished bead   3 energy=       -156.346858
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    439.8
-   Time prior to 1st pass:    439.8
+   Time after variat. SCF:    108.1
+   Time prior to 1st pass:    108.1
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215280
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.948D+05 #integrals = 8.843D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1148074
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
- Grid integrated density:      32.000039273795
- Requested integration accuracy:   0.10E-05
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2904640077 -2.77D+02  7.26D-05  9.22D-06   440.4
- Grid integrated density:      32.000039265616
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     2   -156.2904660135 -2.01D-06  3.37D-05  8.59D-07   440.7
- Grid integrated density:      32.000039265672
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     3   -156.2904659703  4.32D-08  1.81D-05  1.26D-06   441.0
- Grid integrated density:      32.000039265989
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     4   -156.2904661352 -1.65D-07  3.62D-06  4.62D-08   441.3
- Grid integrated density:      32.000039265910
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     5   -156.2904661408 -5.57D-09  1.32D-06  4.62D-09   441.6
- Grid integrated density:      32.000039265928
- Requested integration accuracy:   0.10E-05
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2904661414 -6.32D-10  2.76D-07  1.25D-10   441.9
- Grid integrated density:      32.000039265947
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     7   -156.2904661414 -2.10D-11  1.11D-07  6.80D-12   442.2
+ d= 0,ls=0.0,diis     1   -156.3723525710 -2.76D+02  1.31D-04  4.30D-05   108.2
+ d= 0,ls=0.0,diis     2   -156.3723595171 -6.95D-06  6.00D-05  4.75D-06   108.2
+ d= 0,ls=0.0,diis     3   -156.3723597650 -2.48D-07  2.85D-05  2.95D-06   108.2
+ d= 0,ls=0.0,diis     4   -156.3723601448 -3.80D-07  4.94D-06  7.21D-08   108.3
 
 
-         Total DFT energy =     -156.290466141413
-      One electron energy =     -447.362553448214
-           Coulomb energy =      194.913814424289
-    Exchange-Corr. energy =      -24.564760518043
- Nuclear repulsion energy =      120.723033400555
+         Total DFT energy =     -156.372360144757
+      One electron energy =     -444.914438025966
+           Coulomb energy =      193.726183405879
+    Exchange-Corr. energy =      -24.594392299837
+ Nuclear repulsion energy =      119.410286775167
 
- Numeric. integr. density =       32.000039265947
+ Numeric. integr. density =       31.999998473054
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.008782D+01
-              MO Center=  4.1D-02,  1.5D+00, -7.8D-02, r^2= 2.9D-02
+ Vector    1  Occ=2.000000D+00  E=-1.012943D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.3D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985460  10 C  s         
+    10      0.985515   2 C  s                11      0.110022   2 C  s         
+    15     -0.095132   2 C  s                30      0.033012   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.260196D-01
-              MO Center=  1.1D-01,  4.7D-02, -1.3D-02, r^2= 1.6D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011300D+01
+              MO Center= -1.1D+00, -7.3D-01,  1.6D-01, r^2= 3.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.381692   2 C  s                30      0.238852   6 C  s         
-     6      0.191260   1 C  s                10     -0.167325   2 C  s         
-    11      0.165341   2 C  s                45      0.158429  10 C  s         
+     1      0.963199   1 C  s                40     -0.212161  10 C  s         
+     2      0.110447   1 C  s                 6     -0.094309   1 C  s         
+    45      0.028296  10 C  s                41     -0.026473  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.974597D-01
-              MO Center= -6.8D-01, -4.8D-01,  9.1D-02, r^2= 2.4D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011177D+01
+              MO Center=  1.3D-01,  1.0D+00, -6.2D-01, r^2= 3.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.562418   1 C  s                30     -0.280135   6 C  s         
-     1     -0.183977   1 C  s                 2      0.174063   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.717679D-01
-              MO Center=  3.7D-01,  4.9D-01,  2.2D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.415968  10 C  s                30      0.400896   6 C  s         
-    13     -0.202029   2 C  py               41     -0.169735  10 C  s         
-    40      0.163756  10 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.211962D-01
-              MO Center=  3.3D-01,  1.5D-01,  8.0D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468933   2 C  s                30     -0.275886   6 C  s         
-    45     -0.266815  10 C  s                 6     -0.180464   1 C  s         
-    27     -0.177180   6 C  px               43     -0.166632  10 C  py        
-
- Vector    9  Occ=2.000000D+00  E=-4.691907D-01
-              MO Center=  1.4D-01, -1.6D-01, -1.2D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.172391  10 C  px               29     -0.170127   6 C  pz        
-    12      0.157685   2 C  px        
-
- Vector   10  Occ=2.000000D+00  E=-4.465790D-01
-              MO Center= -3.1D-02,  2.5D-01,  9.7D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.227930  10 C  py               13      0.221558   2 C  py        
-    27      0.186645   6 C  px               45     -0.186512  10 C  s         
-     3     -0.176239   1 C  px               17      0.173916   2 C  py        
-
- Vector   11  Occ=2.000000D+00  E=-4.299026D-01
-              MO Center= -4.0D-01,  4.0D-02,  2.0D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.222687   1 C  pz               42      0.198026  10 C  px        
-     9      0.171848   1 C  pz               23      0.156902   5 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.912193D-01
-              MO Center= -5.6D-01, -4.0D-01, -9.5D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.262762   1 C  pz                9      0.212052   1 C  pz        
-    19     -0.195496   3 H  s                20     -0.182527   3 H  s         
-    29     -0.170606   6 C  pz               43      0.154304  10 C  py        
-
- Vector   13  Occ=2.000000D+00  E=-3.732727D-01
-              MO Center= -3.8D-01,  8.7D-02,  1.8D-01, r^2= 3.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.259568   1 C  py               42      0.220117  10 C  px        
-     8      0.206366   1 C  py               23     -0.176385   5 H  s         
-    24     -0.171810   5 H  s                51      0.164492  12 H  s         
-    52      0.160329  12 H  s                46      0.155760  10 C  px        
-    21      0.154248   4 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.520282D-01
-              MO Center=  3.3D-01, -2.0D-01,  9.8D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.251357   1 C  px               37      0.207787   8 H  s         
-     7      0.195461   1 C  px               27      0.195395   6 C  px        
-    12     -0.188893   2 C  px               36      0.184955   8 H  s         
-    13     -0.160571   2 C  py               28      0.161357   6 C  py        
-    31      0.152655   6 C  px        
-
- Vector   15  Occ=2.000000D+00  E=-3.238794D-01
-              MO Center=  3.1D-01, -3.7D-02, -2.9D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.236911   6 C  py               12      0.223194   2 C  px        
-    32      0.185415   6 C  py               16      0.174270   2 C  px        
-    39     -0.174975   9 H  s         
-
- Vector   16  Occ=2.000000D+00  E=-2.128536D-01
-              MO Center=  2.3D-01,  5.9D-01, -1.4D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.382508  10 C  pz               44      0.339458  10 C  pz        
-    18      0.297220   2 C  pz               14      0.252276   2 C  pz        
-    33     -0.217085   6 C  pz               39      0.195354   9 H  s         
-    29     -0.189788   6 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.463271D-02
-              MO Center= -8.1D-02,  5.2D-01, -1.0D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.690918   2 C  pz               48     -0.591074  10 C  pz        
-    20      0.449544   3 H  s                39      0.395577   9 H  s         
-    14      0.383485   2 C  pz               44     -0.297647  10 C  pz        
-    45      0.184926  10 C  s                 6     -0.180483   1 C  s         
-     9      0.164226   1 C  pz        
-
- Vector   18  Occ=0.000000D+00  E= 6.453482D-02
-              MO Center=  8.1D-01, -6.4D-01, -5.6D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    39     -1.090420   9 H  s                30      1.030863   6 C  s         
-    35     -0.556270   7 H  s                33     -0.481780   6 C  pz        
-     6      0.397838   1 C  s                32     -0.312858   6 C  py        
-    24     -0.305516   5 H  s                20     -0.277994   3 H  s         
-    15      0.248287   2 C  s                45      0.249387  10 C  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.352337D-01
-              MO Center= -1.1D-01,  2.0D-01,  1.2D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.337245   1 C  s                22     -0.952299   4 H  s         
-    37     -0.874694   8 H  s                52     -0.722306  12 H  s         
-    45      0.633334  10 C  s                24     -0.559373   5 H  s         
-    31      0.521887   6 C  px               47      0.504263  10 C  py        
-    50     -0.459532  11 H  s                20     -0.414457   3 H  s         
-
- Vector   20  Occ=0.000000D+00  E= 1.632782D-01
-              MO Center=  5.1D-01, -7.6D-01,  2.9D-01, r^2= 4.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.115676   7 H  s                24      0.920744   5 H  s         
-    37     -0.777064   8 H  s                32      0.734818   6 C  py        
-    33     -0.715057   6 C  pz                8      0.631996   1 C  py        
-    39     -0.609012   9 H  s                50      0.399565  11 H  s         
-    52     -0.316057  12 H  s                 9     -0.309995   1 C  pz        
-
- Vector   21  Occ=0.000000D+00  E= 1.691275D-01
-              MO Center= -7.2D-01,  3.4D-01,  2.5D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.999878   4 H  s                50      0.869803  11 H  s         
-    24     -0.850773   5 H  s                52     -0.830101  12 H  s         
-     7      0.794309   1 C  px               46      0.738968  10 C  px        
-     8     -0.488366   1 C  py               31      0.346180   6 C  px        
-    16      0.292920   2 C  px               30     -0.276063   6 C  s         
-
- Vector   22  Occ=0.000000D+00  E= 1.796402D-01
-              MO Center= -3.0D-01, -6.3D-01, -6.1D-02, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.696527   1 C  s                20     -1.153509   3 H  s         
-    30     -0.901189   6 C  s                35      0.853232   7 H  s         
-    24     -0.704448   5 H  s                37      0.571878   8 H  s         
-    45     -0.548836  10 C  s                52      0.510677  12 H  s         
-    33     -0.449781   6 C  pz               22     -0.447274   4 H  s         
-
- Vector   23  Occ=0.000000D+00  E= 2.009411D-01
-              MO Center=  7.7D-01,  6.1D-01,  1.2D-01, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.502378   6 C  s                45     -1.470458  10 C  s         
-    37     -1.022264   8 H  s                50      0.959532  11 H  s         
-    52      0.918525  12 H  s                35     -0.763131   7 H  s         
-    15     -0.491903   2 C  s                33      0.471178   6 C  pz        
-    17      0.450769   2 C  py               47     -0.422353  10 C  py        
-
- Vector   24  Occ=0.000000D+00  E= 2.089672D-01
-              MO Center= -1.1D+00, -4.4D-01, -1.4D-01, r^2= 4.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.320491   3 H  s                 9      1.205582   1 C  pz        
-    45     -0.948282  10 C  s                22     -0.830409   4 H  s         
-    24     -0.818672   5 H  s                50      0.522198  11 H  s         
-    15      0.472499   2 C  s                52      0.448565  12 H  s         
-    18     -0.410336   2 C  pz               39     -0.401289   9 H  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.392751D-01
-              MO Center= -1.7D-01,  3.2D-01,  2.4D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.049671  11 H  s                22     -0.954099   4 H  s         
-    32     -0.853823   6 C  py                8      0.815151   1 C  py        
-    37      0.808425   8 H  s                24      0.782600   5 H  s         
-    35     -0.735285   7 H  s                46      0.716469  10 C  px        
-    52     -0.676818  12 H  s                30     -0.617456   6 C  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.563565D-01
-              MO Center= -3.0D-01, -3.2D-01,  1.1D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.856029   2 C  s                 6     -1.229140   1 C  s         
-    31      1.034701   6 C  px                7     -1.014894   1 C  px        
-    30     -0.860096   6 C  s                45     -0.719796  10 C  s         
-    17     -0.704599   2 C  py                8     -0.684764   1 C  py        
-    37     -0.379674   8 H  s                50      0.365701  11 H  s         
-
- Vector   27  Occ=0.000000D+00  E= 3.442794D-01
-              MO Center=  2.8D-01,  2.6D-01, -4.1D-03, r^2= 4.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.344831   2 C  px               46     -1.451744  10 C  px        
-    30     -1.441009   6 C  s                52      1.169137  12 H  s         
-    31      1.130194   6 C  px                6      1.054574   1 C  s         
-    50     -1.034648  11 H  s                32     -0.968211   6 C  py        
-     8      0.865758   1 C  py                7      0.840312   1 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.157711D-01
-              MO Center=  6.2D-02,  1.2D+00, -5.8D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.025845   2 C  py               45     -2.898634  10 C  s         
-    47      2.692504  10 C  py               15      2.215349   2 C  s         
-    31     -0.904625   6 C  px                7      0.803128   1 C  px        
-    37      0.647708   8 H  s                22      0.488102   4 H  s         
-     6      0.464489   1 C  s                30      0.425471   6 C  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.485163D-01
-              MO Center= -1.0D-01, -5.5D-01,  4.8D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.648172   6 C  px                8      0.588303   1 C  py        
-    27     -0.477438   6 C  px                7     -0.414694   1 C  px        
-     3      0.411205   1 C  px               21     -0.363332   4 H  s         
-    43      0.336652  10 C  py                4     -0.324444   1 C  py        
-    36     -0.313170   8 H  s                23      0.302941   5 H  s         
-
-
- center of mass
- --------------
- x =  -0.02245275 y =   0.10478163 z =   0.06462985
-
- moments of inertia (a.u.)
- ------------------
-         194.023015774201         -11.683872580475          11.767815980636
-         -11.683872580475         210.463312154611          11.662183875283
-          11.767815980636          11.662183875283         375.810654458538
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.093585      0.468692      0.468692     -1.030970
-     1   0 1 0     -0.214975     -1.296563     -1.296563      2.378151
-     1   0 0 1      0.017946     -0.873196     -0.873196      1.764337
-
-     2   2 0 0    -19.142948    -73.459631    -73.459631    127.776313
-     2   1 1 0      0.534856     -3.947655     -3.947655      8.430166
-     2   1 0 1      0.315716      3.770691      3.770691     -7.225666
-     2   0 2 0    -20.226653    -67.573944    -67.573944    114.921234
-     2   0 1 1     -0.609995      3.427809      3.427809     -7.465613
-     2   0 0 2    -20.754495    -17.166731    -17.166731     13.578966
-
-
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.422746  -1.278273   0.268109    0.002528  -0.004500  -0.004879
-   2 C      -0.023854   0.286155   0.231732    0.013562  -0.019483  -0.026014
-   3 H      -2.874506  -2.049706  -1.610879   -0.003244  -0.001932  -0.000710
-   4 H      -3.976909  -0.074389   0.853898    0.007451  -0.000431  -0.001504
-   5 H      -2.273093  -2.888967   1.556652   -0.000515  -0.000818  -0.002253
-   6 C       2.332806  -1.195952  -0.043209    0.010784  -0.010133   0.037414
-   7 H       2.442078  -2.826533   1.315992    0.005426   0.000350   0.034928
-   8 H       4.061644  -0.077526   0.167349    0.004702  -0.001638   0.002905
-   9 H       1.447611  -0.790025  -2.240563   -0.057755   0.061209  -0.027156
-  10 C       0.076885   2.772236  -0.146678    0.003847  -0.006814  -0.021602
-  11 H      -1.550135   3.911858   0.203552    0.010337  -0.010992   0.009789
-  12 H       1.913796   3.668442  -0.341389    0.002877  -0.004819  -0.000916
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   4 energy=       -156.290466
- string: running bead                     5
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    442.8
-   Time prior to 1st pass:    442.8
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215280
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.952D+05 #integrals = 8.830D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1148074
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2121789181 -2.76D+02  1.28D-04  1.16D-05   443.5
- d= 0,ls=0.0,diis     2   -156.2121822850 -3.37D-06  4.36D-05  3.25D-07   443.9
- d= 0,ls=0.0,diis     3   -156.2121822114  7.36D-08  2.27D-05  1.27D-06   444.2
- d= 0,ls=0.0,diis     4   -156.2121824110 -2.00D-07  6.38D-06  3.58D-08   444.5
- d= 0,ls=0.0,diis     5   -156.2121824175 -6.45D-09  1.95D-06  6.19D-09   444.8
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2121824185 -1.02D-09  6.98D-07  3.68D-10   445.1
- d= 0,ls=0.0,diis     7   -156.2121824186 -8.39D-11  1.86D-07  2.54D-11   445.4
-
-
-         Total DFT energy =     -156.212182418569
-      One electron energy =     -446.233046777872
-           Coulomb energy =      194.299435067224
-    Exchange-Corr. energy =      -24.523710816956
- Nuclear repulsion energy =      120.245140109036
-
- Numeric. integr. density =       31.999995791257
-
-     Total iterative time =      2.5s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.008676D+01
-              MO Center=  3.2D-02,  1.5D+00, -1.6D-01, r^2= 2.9D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985566  10 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.366816D-01
-              MO Center=  8.9D-02,  5.5D-02, -6.4D-02, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.451012   2 C  s                 6      0.189231   1 C  s         
-    10     -0.174929   2 C  s                30      0.173251   6 C  s         
-    11      0.165867   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-7.018415D-01
-              MO Center= -7.6D-01, -4.4D-01,  8.4D-02, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.564271   1 C  s                30     -0.205716   6 C  s         
-     1     -0.186281   1 C  s                 2      0.177013   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.644352D-01
-              MO Center=  4.4D-01,  4.2D-01,  4.9D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.400413   6 C  s                45     -0.401470  10 C  s         
-    13     -0.199840   2 C  py               41     -0.160731  10 C  s         
-    40      0.156751  10 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.321308D-01
-              MO Center=  4.2D-01,  1.2D-01,  7.3D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468721   2 C  s                30     -0.324601   6 C  s         
-    45     -0.293591  10 C  s                 6     -0.168206   1 C  s         
-    27     -0.154896   6 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.744553D-01
-              MO Center= -9.8D-02, -1.1D-01, -2.3D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.173306   2 C  px               42      0.167515  10 C  px        
-     3     -0.156495   1 C  px               16      0.155286   2 C  px        
-
- Vector   10  Occ=2.000000D+00  E=-4.479712D-01
-              MO Center= -7.0D-02,  1.6D-01,  1.1D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.202351   2 C  py               43     -0.200485  10 C  py        
-    45     -0.193294  10 C  s                 4      0.191002   1 C  py        
-    27      0.191934   6 C  px               17      0.169931   2 C  py        
-
- Vector   11  Occ=2.000000D+00  E=-4.314595D-01
-              MO Center= -6.5D-01, -2.8D-01,  2.7D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.290590   1 C  pz                9      0.225508   1 C  pz        
-    19     -0.159945   3 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.811880D-01
-              MO Center= -4.7D-01,  8.1D-02,  5.3D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.241100  10 C  py               13      0.229339   2 C  py        
-     4     -0.194852   1 C  py               21     -0.168730   4 H  s         
-    22     -0.167913   4 H  s                 8     -0.158261   1 C  py        
-    17      0.152260   2 C  py        
-
- Vector   13  Occ=2.000000D+00  E=-3.744299D-01
-              MO Center=  1.0D-01,  1.2D-01,  1.5D-01, r^2= 4.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.233667  10 C  px                4      0.179870   1 C  py        
-    28     -0.168818   6 C  py               46      0.166693  10 C  px        
-
- Vector   14  Occ=2.000000D+00  E=-3.569563D-01
-              MO Center=  1.8D-01,  4.3D-03,  5.9D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.209989   1 C  px                7      0.163437   1 C  px        
-    37      0.160436   8 H  s                12     -0.157559   2 C  px        
-    52      0.156603  12 H  s                28      0.155430   6 C  py        
-    42      0.155382  10 C  px               13     -0.150181   2 C  py        
-
- Vector   15  Occ=2.000000D+00  E=-3.416971D-01
-              MO Center=  5.6D-02, -6.6D-02, -1.2D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.223567   2 C  px               39     -0.201485   9 H  s         
-    14      0.180559   2 C  pz               27     -0.175543   6 C  px        
-    16      0.163871   2 C  px               28      0.164049   6 C  py        
-     5     -0.162775   1 C  pz               18      0.159612   2 C  pz        
-    20      0.156363   3 H  s         
-
- Vector   16  Occ=2.000000D+00  E=-1.661522D-01
-              MO Center=  5.5D-01,  4.4D-01, -1.9D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.439380  10 C  pz               33     -0.390788   6 C  pz        
-    44      0.339044  10 C  pz               29     -0.275751   6 C  pz        
-    39      0.174277   9 H  s                18      0.171742   2 C  pz        
-    32     -0.157197   6 C  py               28     -0.151346   6 C  py        
-
- Vector   17  Occ=0.000000D+00  E=-1.854010D-02
-              MO Center=  7.0D-01, -9.4D-02, -5.9D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.826310   9 H  s                30     -0.542897   6 C  s         
-    33      0.465815   6 C  pz               48      0.310784  10 C  pz        
-    29      0.285777   6 C  pz               45     -0.270045  10 C  s         
-    38      0.244438   9 H  s                35      0.218797   7 H  s         
-    44      0.208073  10 C  pz                6     -0.151811   1 C  s         
-
- Vector   18  Occ=0.000000D+00  E= 3.367427D-02
-              MO Center= -2.4D-02,  2.3D-01, -4.1D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.792739   2 C  pz               39      0.752289   9 H  s         
-    20      0.500079   3 H  s                48     -0.428111  10 C  pz        
-    14      0.401571   2 C  pz               15     -0.368128   2 C  s         
-    44     -0.200796  10 C  pz                6     -0.192072   1 C  s         
-     9      0.180751   1 C  pz               45      0.167668  10 C  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.286762D-01
-              MO Center= -3.4D-01, -1.6D-01,  2.8D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.438715   1 C  s                24     -0.865688   5 H  s         
-    22     -0.853286   4 H  s                37     -0.684961   8 H  s         
-    52     -0.646675  12 H  s                30      0.610507   6 C  s         
-    45      0.591517  10 C  s                20     -0.482458   3 H  s         
-    35     -0.474711   7 H  s                31      0.472260   6 C  px        
-
- Vector   20  Occ=0.000000D+00  E= 1.615544D-01
-              MO Center= -3.8D-01, -7.9D-01,  5.0D-01, r^2= 4.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.078271   5 H  s                22     -0.973101   4 H  s         
-     8      0.931680   1 C  py               35      0.919449   7 H  s         
-    32      0.688155   6 C  py               37     -0.652786   8 H  s         
-    33     -0.381454   6 C  pz                7     -0.265739   1 C  px        
-     4      0.255466   1 C  py               47      0.236756  10 C  py        
-
- Vector   21  Occ=0.000000D+00  E= 1.665382D-01
-              MO Center= -1.0D-01,  4.4D-01,  1.8D-01, r^2= 5.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.928757  11 H  s                52     -0.845981  12 H  s         
-     7      0.814285   1 C  px               46      0.747504  10 C  px        
-    22      0.664672   4 H  s                35      0.636842   7 H  s         
-    37     -0.549149   8 H  s                15     -0.433730   2 C  s         
-    24     -0.435668   5 H  s                16      0.411705   2 C  px        
-
- Vector   22  Occ=0.000000D+00  E= 1.783835D-01
-              MO Center= -3.1D-01, -4.1D-01, -1.5D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.779782   1 C  s                20     -1.176525   3 H  s         
-    30     -0.875256   6 C  s                37      0.672661   8 H  s         
-    35      0.666586   7 H  s                45     -0.636134  10 C  s         
-    24     -0.628151   5 H  s                52      0.604563  12 H  s         
-    22     -0.499293   4 H  s                15     -0.496641   2 C  s         
-
- Vector   23  Occ=0.000000D+00  E= 2.026325D-01
-              MO Center=  2.9D-01, -3.7D-01,  8.3D-02, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.647458   6 C  s                20     -0.932827   3 H  s         
-    37     -0.916044   8 H  s                35     -0.889116   7 H  s         
-     9     -0.816784   1 C  pz               45     -0.753896  10 C  s         
-    15     -0.738145   2 C  s                50      0.565556  11 H  s         
-    24      0.529362   5 H  s                52      0.490089  12 H  s         
-
- Vector   24  Occ=0.000000D+00  E= 2.074471D-01
-              MO Center= -5.9D-01,  5.4D-01, -4.9D-02, r^2= 5.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.626453  10 C  s                20     -0.987163   3 H  s         
-    50     -0.957854  11 H  s                 9     -0.915241   1 C  pz        
-    52     -0.876650  12 H  s                22      0.741608   4 H  s         
-    24      0.562485   5 H  s                30     -0.489740   6 C  s         
-    37      0.370564   8 H  s                18      0.365608   2 C  pz        
-
- Vector   25  Occ=0.000000D+00  E= 2.461808D-01
-              MO Center= -2.3D-01, -2.8D-01,  1.9D-01, r^2= 4.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.700776   2 C  s                 6     -1.151134   1 C  s         
-    31      0.912147   6 C  px                7     -0.904680   1 C  px        
-    45     -0.865893  10 C  s                 8     -0.734781   1 C  py        
-    30     -0.678963   6 C  s                35      0.576994   7 H  s         
-    37     -0.551713   8 H  s                17     -0.442774   2 C  py        
-
- Vector   26  Occ=0.000000D+00  E= 2.480315D-01
-              MO Center=  1.8D-01,  4.4D-01,  2.4D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.119537  11 H  s                46      0.908620  10 C  px        
-    52     -0.901598  12 H  s                32     -0.879100   6 C  py        
-    37      0.880229   8 H  s                35     -0.801362   7 H  s         
-    24      0.772101   5 H  s                22     -0.699756   4 H  s         
-    15      0.612902   2 C  s                 8      0.555129   1 C  py        
-
- Vector   27  Occ=0.000000D+00  E= 3.532554D-01
-              MO Center=  3.7D-01,  1.5D-01,  5.5D-02, r^2= 4.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.356548   2 C  px               30     -1.438846   6 C  s         
-    15      1.319593   2 C  s                46     -1.298516  10 C  px        
-    32     -1.234780   6 C  py               31      1.069033   6 C  px        
-    52      0.973018  12 H  s                50     -0.960785  11 H  s         
-     6      0.946947   1 C  s                 7      0.861402   1 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.071020D-01
-              MO Center=  1.6D-01,  9.2D-01, -6.9D-02, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.819849   2 C  py               47      2.362144  10 C  py        
-    45     -2.347007  10 C  s                15      1.416534   2 C  s         
-    31     -1.268264   6 C  px               37      0.784681   8 H  s         
-    30      0.777436   6 C  s                 7      0.691627   1 C  px        
-    52     -0.545046  12 H  s                 8     -0.525532   1 C  py        
-
- Vector   29  Occ=0.000000D+00  E= 6.473198D-01
-              MO Center= -2.4D-01, -3.8D-01,  5.8D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.576061   1 C  py               31      0.519264   6 C  px        
-     7     -0.462314   1 C  px               27     -0.443643   6 C  px        
-    43      0.391033  10 C  py                3      0.382973   1 C  px        
-    21     -0.381728   4 H  s                47     -0.377037  10 C  py        
-     4     -0.361805   1 C  py               23      0.313947   5 H  s         
-
-
- center of mass
- --------------
- x =  -0.01233569 y =   0.10591325 z =   0.04575519
-
- moments of inertia (a.u.)
- ------------------
-         195.954292985823         -11.506507238362           5.054371966666
-         -11.506507238362         213.993563072066          21.714359063049
-           5.054371966666          21.714359063049         378.724172916905
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.250778      0.361628      0.361628     -0.974034
-     1   0 1 0     -0.257406     -1.493475     -1.493475      2.729543
-     1   0 0 1     -0.012771     -0.627453     -0.627453      1.242136
-
-     2   2 0 0    -19.499820    -73.968830    -73.968830    128.437839
-     2   1 1 0      0.878429     -3.979824     -3.979824      8.838077
-     2   1 0 1      0.106993      1.714224      1.714224     -3.321456
-     2   0 2 0    -20.879373    -67.973492    -67.973492    115.067611
-     2   0 1 1     -0.453734      6.503212      6.503212    -13.460157
-     2   0 0 2    -20.609869    -17.549239    -17.549239     14.488609
-
-
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.426253  -1.281131   0.265744    0.001554  -0.002493  -0.000931
-   2 C       0.028296   0.225003   0.094017    0.011011  -0.020105  -0.004286
-   3 H      -2.958822  -1.968812  -1.612011    0.000911   0.000985  -0.000334
-   4 H      -3.941950  -0.074857   0.959062    0.002736  -0.001316  -0.001238
-   5 H      -2.248811  -2.928403   1.501753   -0.002079  -0.001261  -0.001681
-   6 C       2.385500  -1.199392   0.154269   -0.002169   0.000475   0.024535
-   7 H       2.444515  -2.868710   1.380117    0.002810   0.005646   0.020767
-   8 H       4.077202  -0.046927   0.215780   -0.001080  -0.000511  -0.000089
-   9 H       1.001184  -0.184555  -2.327021   -0.029748   0.039245  -0.028743
-  10 C       0.061185   2.790854  -0.293420    0.003594  -0.007016  -0.018863
-  11 H      -1.541699   3.908803   0.210802    0.011001  -0.007710   0.011254
-  12 H       1.901974   3.680999  -0.410004    0.001458  -0.005939  -0.000391
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   5 energy=       -156.212182
- string: running bead                     6
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    446.1
-   Time prior to 1st pass:    446.1
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215280
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.949D+05 #integrals = 8.845D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1148074
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2117600326 -2.76D+02  1.11D-04  9.13D-06   446.8
- d= 0,ls=0.0,diis     2   -156.2117625649 -2.53D-06  3.52D-05  2.23D-07   447.1
- d= 0,ls=0.0,diis     3   -156.2117625559  9.02D-09  1.79D-05  6.33D-07   447.4
- d= 0,ls=0.0,diis     4   -156.2117626518 -9.58D-08  6.33D-06  5.46D-08   447.7
- d= 0,ls=0.0,diis     5   -156.2117626604 -8.62D-09  1.92D-06  6.46D-09   448.0
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2117626614 -1.05D-09  6.77D-07  2.76D-10   448.3
- d= 0,ls=0.0,diis     7   -156.2117626615 -7.18D-11  1.64D-07  1.94D-11   448.6
-
-
-         Total DFT energy =     -156.211762661507
-      One electron energy =     -446.221995498941
-           Coulomb energy =      194.293585883452
-    Exchange-Corr. energy =      -24.523599207091
- Nuclear repulsion energy =      120.240246161072
-
- Numeric. integr. density =       31.999993407794
-
-     Total iterative time =      2.5s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.008692D+01
-              MO Center=  1.3D+00, -6.2D-01,  2.1D-01, r^2= 2.9D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985566   6 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.367750D-01
-              MO Center=  6.0D-02,  1.0D-01, -7.5D-02, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.451660   2 C  s                 6      0.189305   1 C  s         
-    10     -0.175000   2 C  s                45      0.172443  10 C  s         
-    11      0.165888   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-7.018756D-01
-              MO Center= -8.1D-01, -3.6D-01,  6.9D-02, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.564264   1 C  s                45     -0.204552  10 C  s         
-     1     -0.186306   1 C  s                 2      0.177049   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.643660D-01
-              MO Center=  5.3D-01,  2.7D-01,  7.4D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.401242   6 C  s                45     -0.400534  10 C  s         
-    13     -0.175089   2 C  py               26      0.160557   6 C  s         
-    25     -0.156597   6 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.322256D-01
-              MO Center=  2.7D-01,  3.9D-01,  2.5D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468700   2 C  s                45     -0.324999  10 C  s         
-    30     -0.293970   6 C  s                43     -0.178827  10 C  py        
-     6     -0.168040   1 C  s         
-
- Vector    9  Occ=2.000000D+00  E=-4.744970D-01
-              MO Center= -1.8D-01,  2.9D-02, -4.9D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.183965   1 C  px               42     -0.155820  10 C  px        
-
- Vector   10  Occ=2.000000D+00  E=-4.479757D-01
-              MO Center=  4.5D-02, -3.7D-02,  1.4D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.216195   1 C  py               27      0.205042   6 C  px        
-    30      0.193093   6 C  s                13      0.155374   2 C  py        
-    42     -0.154239  10 C  px                8      0.152610   1 C  py        
-
- Vector   11  Occ=2.000000D+00  E=-4.315187D-01
-              MO Center= -6.1D-01, -3.5D-01,  4.0D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.271167   1 C  pz                9      0.211150   1 C  pz        
-    28      0.168044   6 C  py               19     -0.159754   3 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.810518D-01
-              MO Center= -2.3D-01, -3.6D-01,  1.3D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28     -0.178330   6 C  py                5      0.175275   1 C  pz        
-    27      0.172044   6 C  px               23      0.170009   5 H  s         
-    24      0.169102   5 H  s                43     -0.164030  10 C  py        
-    12     -0.161025   2 C  px               13      0.151556   2 C  py        
-
- Vector   13  Occ=2.000000D+00  E=-3.744057D-01
-              MO Center=  1.0D-01,  1.5D-01,  1.4D-01, r^2= 4.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.230460  10 C  px                4      0.202784   1 C  py        
-    28     -0.194700   6 C  py               46      0.169628  10 C  px        
-     8      0.163107   1 C  py        
-
- Vector   14  Occ=2.000000D+00  E=-3.570547D-01
-              MO Center=  4.2D-02,  2.4D-01,  1.6D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.225733   1 C  px               12     -0.223744   2 C  px        
-    42      0.193958  10 C  px                7      0.178256   1 C  px        
-    27      0.174094   6 C  px               52      0.159308  12 H  s         
-    37      0.156533   8 H  s                46      0.154933  10 C  px        
-    16     -0.151114   2 C  px        
-
- Vector   15  Occ=2.000000D+00  E=-3.419743D-01
-              MO Center= -5.5D-02,  1.2D-01, -1.5D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.241208   2 C  py               43     -0.203429  10 C  py        
-    39     -0.201031   9 H  s                17      0.180923   2 C  py        
-    20      0.156743   3 H  s                29      0.153697   6 C  pz        
-
- Vector   16  Occ=2.000000D+00  E=-1.657541D-01
-              MO Center=  6.3D-01,  2.9D-01, -1.7D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.415822  10 C  pz               33      0.409304   6 C  pz        
-    29      0.309006   6 C  pz               44     -0.308105  10 C  pz        
-    18      0.186057   2 C  pz               32      0.177053   6 C  py        
-    39      0.172493   9 H  s                28      0.156832   6 C  py        
-
- Vector   17  Occ=0.000000D+00  E=-1.903034D-02
-              MO Center=  3.2D-01,  5.5D-01, -7.0D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.823330   9 H  s                45     -0.540046  10 C  s         
-    48      0.470941  10 C  pz               33      0.304941   6 C  pz        
-    44      0.284764  10 C  pz               30     -0.270720   6 C  s         
-    38      0.244463   9 H  s                50      0.216957  11 H  s         
-    29      0.214025   6 C  pz                6     -0.151403   1 C  s         
-
- Vector   18  Occ=0.000000D+00  E= 3.371745D-02
-              MO Center=  2.0D-01, -1.5D-01, -3.5D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.798910   2 C  pz               39      0.756850   9 H  s         
-    20      0.500473   3 H  s                33     -0.403538   6 C  pz        
-    14      0.399379   2 C  pz               15     -0.372192   2 C  s         
-     6     -0.192849   1 C  s                 9      0.184972   1 C  pz        
-    29     -0.179432   6 C  pz               30      0.166027   6 C  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.286535D-01
-              MO Center= -3.9D-01, -8.3D-02,  2.7D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.439078   1 C  s                22     -0.861971   4 H  s         
-    24     -0.858124   5 H  s                52     -0.683867  12 H  s         
-    37     -0.645674   8 H  s                45      0.610278  10 C  s         
-    30      0.591634   6 C  s                47      0.500729  10 C  py        
-    20     -0.482578   3 H  s                50     -0.475140  11 H  s         
-
- Vector   20  Occ=0.000000D+00  E= 1.616404D-01
-              MO Center= -9.8D-01,  2.3D-01,  3.2D-01, r^2= 4.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.089800   4 H  s                24     -0.970462   5 H  s         
-    50      0.909148  11 H  s                 8     -0.714101   1 C  py        
-     7      0.697057   1 C  px               46      0.695914  10 C  px        
-    52     -0.653497  12 H  s                47     -0.311958  10 C  py        
-    48     -0.202919  10 C  pz                3      0.197253   1 C  px        
-
- Vector   21  Occ=0.000000D+00  E= 1.665041D-01
-              MO Center=  2.5D-01, -1.6D-01,  2.9D-01, r^2= 5.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.932099   7 H  s                37     -0.840658   8 H  s         
-     8      0.739209   1 C  py               24      0.652420   5 H  s         
-    50      0.645871  11 H  s                32      0.641201   6 C  py        
-    52     -0.549795  12 H  s                46      0.495833  10 C  px        
-    15     -0.442137   2 C  s                22     -0.436838   4 H  s         
-
- Vector   22  Occ=0.000000D+00  E= 1.783513D-01
-              MO Center= -5.2D-01, -4.2D-02, -2.2D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.777567   1 C  s                20     -1.177958   3 H  s         
-    45     -0.871495  10 C  s                50      0.669425  11 H  s         
-    52      0.670277  12 H  s                30     -0.636641   6 C  s         
-    22     -0.613607   4 H  s                37      0.614118   8 H  s         
-    24     -0.513262   5 H  s                15     -0.496670   2 C  s         
-
- Vector   23  Occ=0.000000D+00  E= 2.028201D-01
-              MO Center= -2.3D-01,  5.1D-01, -7.4D-02, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.646405  10 C  s                20     -0.936263   3 H  s         
-    52     -0.915579  12 H  s                50     -0.890112  11 H  s         
-     9     -0.833636   1 C  pz               30     -0.749136   6 C  s         
-    15     -0.733982   2 C  s                35      0.561510   7 H  s         
-    22      0.532252   4 H  s                37      0.490052   8 H  s         
-
- Vector   24  Occ=0.000000D+00  E= 2.072895D-01
-              MO Center=  1.4D-01, -6.9D-01,  1.7D-01, r^2= 5.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.630538   6 C  s                20     -0.983819   3 H  s         
-    35     -0.958999   7 H  s                 9     -0.927937   1 C  pz        
-    37     -0.878102   8 H  s                24      0.739834   5 H  s         
-    22      0.561013   4 H  s                45     -0.494768  10 C  s         
-    52      0.371220  12 H  s                16     -0.344666   2 C  px        
-
- Vector   25  Occ=0.000000D+00  E= 2.461567D-01
-              MO Center= -4.3D-01,  2.3D-02,  1.4D-01, r^2= 4.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.728937   2 C  s                 6     -1.151444   1 C  s         
-     7     -1.041997   1 C  px               30     -0.871197   6 C  s         
-    45     -0.709668  10 C  s                47      0.665334  10 C  py        
-    16     -0.615247   2 C  px               46      0.588364  10 C  px        
-    50      0.540064  11 H  s                 8     -0.510452   1 C  py        
-
- Vector   26  Occ=0.000000D+00  E= 2.480801D-01
-              MO Center=  3.9D-01,  1.2D-01,  3.0D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.102623   7 H  s                37     -0.906792   8 H  s         
-    52      0.910092  12 H  s                50     -0.828756  11 H  s         
-    46     -0.820575  10 C  px               22      0.768789   4 H  s         
-    32      0.769005   6 C  py               24     -0.714106   5 H  s         
-     8     -0.704458   1 C  py               45     -0.518578  10 C  s         
-
- Vector   27  Occ=0.000000D+00  E= 3.532735D-01
-              MO Center=  2.7D-01,  3.3D-01,  2.2D-02, r^2= 4.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.758504   2 C  py               16      1.595157   2 C  px        
-    47      1.538168  10 C  py               45     -1.439596  10 C  s         
-    32     -1.420897   6 C  py               15      1.323197   2 C  s         
-     7      1.132847   1 C  px               37      0.971878   8 H  s         
-    35     -0.959533   7 H  s                 6      0.945351   1 C  s         
-
- Vector   28  Occ=0.000000D+00  E= 4.069862D-01
-              MO Center=  8.3D-01, -2.3D-01,  1.3D-01, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.338406   6 C  s                31      2.225472   6 C  px        
-    16      2.203211   2 C  px               17     -1.824693   2 C  py        
-    15      1.404634   2 C  s                47     -0.989236  10 C  py        
-    32     -0.874244   6 C  py                8      0.841515   1 C  py        
-    46     -0.795142  10 C  px               45      0.781685  10 C  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.473184D-01
-              MO Center= -4.9D-01,  5.3D-02, -1.7D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.643271   1 C  py                4     -0.482821   1 C  py        
-    46     -0.465861  10 C  px               31      0.405543   6 C  px        
-    27     -0.390544   6 C  px               23      0.383037   5 H  s         
-    42      0.366004  10 C  px               47     -0.331195  10 C  py        
-    43      0.315626  10 C  py               21     -0.312108   4 H  s         
-
-
- center of mass
- --------------
- x =  -0.00091559 y =   0.08602687 z =   0.04632529
-
- moments of inertia (a.u.)
- ------------------
-         196.977780402732         -13.371159706006          -2.407245442091
-         -13.371159706006         217.636035173866          34.721454761257
-          -2.407245442091          34.721454761257         374.163426127870
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.343857      0.252652      0.252652     -0.849160
-     1   0 1 0     -0.101503     -1.302016     -1.302016      2.502528
-     1   0 0 1     -0.040787     -0.616312     -0.616312      1.191837
-
-     2   2 0 0    -19.623307    -73.640308    -73.640308    127.657308
-     2   1 1 0      0.850515     -4.593483     -4.593483     10.037481
-     2   1 0 1     -0.426818     -0.655444     -0.655444      0.884071
-     2   0 2 0    -20.434494    -66.819543    -66.819543    113.204591
-     2   0 1 1      0.385223     10.637222     10.637222    -20.889222
-     2   0 0 2    -20.909503    -19.008975    -19.008975     17.108446
-
-
- Parallel integral file used      23 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.426309  -1.281200   0.265627   -0.001201   0.002206  -0.001715
-   2 C       0.113639   0.078760   0.114798   -0.010934   0.017368  -0.010348
-   3 H      -3.010618  -1.883995  -1.625834    0.001371   0.000243  -0.000220
-   4 H      -3.920115  -0.066669   1.018039   -0.001867  -0.001619  -0.001623
-   5 H      -2.256776  -2.956870   1.447464    0.000384   0.002592  -0.001897
-   6 C       2.375797  -1.165860   0.389037   -0.001473   0.001516  -0.020127
-   7 H       2.452228  -2.913298   1.396209   -0.002644   0.015726   0.007197
-   8 H       4.074212  -0.033194   0.226068   -0.004309   0.003828  -0.002129
-   9 H       0.612449   0.474401  -2.444524    0.022575  -0.049866  -0.013365
-  10 C       0.072009   2.754787  -0.534968   -0.004192   0.003819   0.023538
-  11 H      -1.504650   3.877594   0.202043    0.003212   0.004939   0.020702
-  12 H       1.893291   3.685634  -0.434589   -0.000924  -0.000752  -0.000012
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   6 energy=       -156.211763
- string: running bead                     7
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    449.3
-   Time prior to 1st pass:    449.3
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215280
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.948D+05 #integrals = 8.868D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1148074
-
- Grid integrated density:      32.000039244751
- Requested integration accuracy:   0.10E-05
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2897667480 -2.77D+02  6.92D-05  8.85D-06   450.1
- Grid integrated density:      32.000039227086
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     2   -156.2897687691 -2.02D-06  2.76D-05  5.08D-07   450.4
- Grid integrated density:      32.000039226237
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     3   -156.2897687336  3.55D-08  1.50D-05  8.72D-07   450.7
- Grid integrated density:      32.000039226056
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     4   -156.2897688485 -1.15D-07  2.84D-06  2.66D-08   451.0
- Grid integrated density:      32.000039225831
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     5   -156.2897688516 -3.06D-09  1.09D-06  3.31D-09   451.3
- Grid integrated density:      32.000039225802
- Requested integration accuracy:   0.10E-05
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2897688521 -4.52D-10  2.55D-07  1.01D-10   451.6
- Grid integrated density:      32.000039225816
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     7   -156.2897688521 -1.59D-11  1.01D-07  6.52D-12   451.9
-
-
-         Total DFT energy =     -156.289768852066
-      One electron energy =     -447.355954921137
-           Coulomb energy =      194.909691092343
-    Exchange-Corr. energy =      -24.564112030849
- Nuclear repulsion energy =      120.720607007576
-
- Numeric. integr. density =       32.000039225816
-
-     Total iterative time =      2.6s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.008780D+01
-              MO Center=  1.2D+00, -5.9D-01,  2.7D-01, r^2= 2.9D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985461   6 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.261364D-01
-              MO Center=  5.4D-02,  1.4D-01, -3.2D-02, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.382171   2 C  s                45      0.238390  10 C  s         
-     6      0.191209   1 C  s                10     -0.167381   2 C  s         
-    11      0.165335   2 C  s                30      0.158234   6 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.975043D-01
-              MO Center= -8.0D-01, -2.7D-01,  5.4D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.562542   1 C  s                45     -0.279155  10 C  s         
-     1     -0.184038   1 C  s                 2      0.174131   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.717032D-01
-              MO Center=  5.6D-01,  1.7D-01,  7.4D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.415822   6 C  s                45     -0.401251  10 C  s         
-    26      0.169643   6 C  s                25     -0.163678   6 C  s         
-    13     -0.150261   2 C  py        
-
- Vector    8  Occ=2.000000D+00  E=-5.212924D-01
-              MO Center=  2.4D-01,  3.1D-01,  5.0D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468848   2 C  s                45     -0.276454  10 C  s         
-    30     -0.266876   6 C  s                43     -0.194873  10 C  py        
-     6     -0.180345   1 C  s                27     -0.150951   6 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.692751D-01
-              MO Center= -1.1D-01,  2.5D-01, -8.6D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.156862   1 C  px               43      0.151830  10 C  py        
-
- Vector   10  Occ=2.000000D+00  E=-4.466192D-01
-              MO Center=  1.4D-01, -4.6D-02,  1.4D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.214458   1 C  py               27      0.200544   6 C  px        
-    30      0.186701   6 C  s                12     -0.185424   2 C  px        
-    42     -0.186281  10 C  px        
-
- Vector   11  Occ=2.000000D+00  E=-4.298367D-01
-              MO Center= -2.2D-01, -2.8D-01,  7.5D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.222859   6 C  py                5      0.185439   1 C  pz        
-    21      0.157821   4 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.910588D-01
-              MO Center= -6.4D-01, -2.5D-01, -1.2D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.288885   1 C  pz                9      0.232417   1 C  pz        
-    19     -0.195215   3 H  s                20     -0.182312   3 H  s         
-
- Vector   13  Occ=2.000000D+00  E=-3.732722D-01
-              MO Center= -1.8D-01, -2.5D-01,  2.3D-01, r^2= 3.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.211423   1 C  py               27     -0.194650   6 C  px        
-     3     -0.183023   1 C  px               21      0.175206   4 H  s         
-     8      0.172765   1 C  py               22      0.170556   4 H  s         
-    36     -0.164575   8 H  s                37     -0.160347   8 H  s         
-    23     -0.154764   5 H  s                42      0.151740  10 C  px        
-
- Vector   14  Occ=2.000000D+00  E=-3.521377D-01
-              MO Center= -6.3D-02,  4.7D-01, -2.1D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.238974   2 C  px               42     -0.234300  10 C  px        
-     3     -0.214054   1 C  px               52     -0.207416  12 H  s         
-    46     -0.186698  10 C  px               51     -0.184665  12 H  s         
-     7     -0.167873   1 C  px                4     -0.156971   1 C  py        
-    27     -0.154092   6 C  px        
-
- Vector   15  Occ=2.000000D+00  E=-3.240326D-01
-              MO Center=  8.6D-02,  3.5D-01, -9.9D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.280625   2 C  py               17      0.210694   2 C  py        
-    44      0.209070  10 C  pz               43     -0.195877  10 C  py        
-    48      0.179187  10 C  pz               39     -0.175298   9 H  s         
-    29      0.152774   6 C  pz        
-
- Vector   16  Occ=2.000000D+00  E=-2.124914D-01
-              MO Center=  6.0D-01, -3.6D-02, -3.2D-02, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.356433   6 C  pz               18      0.316853   2 C  pz        
-    29      0.313726   6 C  pz               14      0.269000   2 C  pz        
-    48     -0.233636  10 C  pz               44     -0.211918  10 C  pz        
-    39      0.195866   9 H  s                32      0.162683   6 C  py        
-    28      0.150091   6 C  py        
-
- Vector   17  Occ=0.000000D+00  E= 3.458358D-02
-              MO Center=  3.7D-01, -2.6D-01,  2.9D-02, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.675238   2 C  pz               33     -0.559982   6 C  pz        
-    20      0.448941   3 H  s                39      0.396633   9 H  s         
-    14      0.374204   2 C  pz               29     -0.275416   6 C  pz        
-    32     -0.216397   6 C  py               30      0.184602   6 C  s         
-     6     -0.180815   1 C  s                 9      0.173214   1 C  pz        
-
- Vector   18  Occ=0.000000D+00  E= 6.381837D-02
-              MO Center= -9.5D-02,  9.1D-01, -8.3D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.090214   9 H  s                45     -1.026145  10 C  s         
-    50      0.551448  11 H  s                48      0.541400  10 C  pz        
-     6     -0.393804   1 C  s                22      0.303697   4 H  s         
-    20      0.275348   3 H  s                15     -0.246784   2 C  s         
-    30     -0.247525   6 C  s                44      0.234718  10 C  pz        
-
- Vector   19  Occ=0.000000D+00  E= 1.351387D-01
-              MO Center=  5.5D-02, -9.0D-02,  1.6D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.337888   1 C  s                24     -0.954755   5 H  s         
-    52     -0.872772  12 H  s                37     -0.720942   8 H  s         
-    30      0.633990   6 C  s                22     -0.558394   4 H  s         
-    31      0.502582   6 C  px               35     -0.460836   7 H  s         
-    47      0.427797  10 C  py               20     -0.416160   3 H  s         
-
- Vector   20  Occ=0.000000D+00  E= 1.632101D-01
-              MO Center= -4.5D-01,  9.3D-01, -1.0D-03, r^2= 4.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.118181  11 H  s                22      0.904346   4 H  s         
-    46      0.852349  10 C  px               52     -0.783702  12 H  s         
-     7      0.645325   1 C  px               39     -0.599958   9 H  s         
-    48     -0.528249  10 C  pz               35      0.411214   7 H  s         
-    37     -0.331841   8 H  s                47     -0.312225  10 C  py        
-
- Vector   21  Occ=0.000000D+00  E= 1.691832D-01
-              MO Center= -1.8D-01, -6.3D-01,  4.2D-01, r^2= 5.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.995018   5 H  s                 8      0.949040   1 C  py        
-    22     -0.878653   4 H  s                35      0.867302   7 H  s         
-    37     -0.817810   8 H  s                32      0.672837   6 C  py        
-    47      0.344196  10 C  py               45     -0.287624  10 C  s         
-    33     -0.281862   6 C  pz                4      0.260347   1 C  py        
-
- Vector   22  Occ=0.000000D+00  E= 1.795656D-01
-              MO Center= -7.1D-01,  8.8D-02, -1.9D-01, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.692662   1 C  s                20     -1.153876   3 H  s         
-    45     -0.897801  10 C  s                50      0.855931  11 H  s         
-    22     -0.693354   4 H  s                52      0.572591  12 H  s         
-    30     -0.546437   6 C  s                37      0.522818   8 H  s         
-    47     -0.467318  10 C  py               24     -0.460560   5 H  s         
-
- Vector   23  Occ=0.000000D+00  E= 2.009735D-01
-              MO Center=  8.6D-01,  4.7D-01,  1.5D-01, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45     -1.499532  10 C  s                30      1.483388   6 C  s         
-    52      1.021259  12 H  s                35     -0.965389   7 H  s         
-    37     -0.927509   8 H  s                50      0.756645  11 H  s         
-    15      0.484902   2 C  s                48     -0.460142  10 C  pz        
-    17      0.430230   2 C  py               20      0.358807   3 H  s         
-
- Vector   24  Occ=0.000000D+00  E= 2.088495D-01
-              MO Center= -9.6D-01, -6.7D-01, -1.0D-01, r^2= 4.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.325596   3 H  s                 9      1.229001   1 C  pz        
-    30     -0.930109   6 C  s                24     -0.831000   5 H  s         
-    22     -0.820202   4 H  s                35      0.510645   7 H  s         
-    15      0.474169   2 C  s                37      0.433456   8 H  s         
-    39     -0.403898   9 H  s                18     -0.389127   2 C  pz        
-
- Vector   25  Occ=0.000000D+00  E= 2.392569D-01
-              MO Center=  1.1D-01, -1.6D-01,  3.2D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.056532   7 H  s                24     -0.950821   5 H  s         
-    52      0.806284  12 H  s                22      0.783128   4 H  s         
-    46     -0.780409  10 C  px               50     -0.731030  11 H  s         
-     8     -0.705045   1 C  py               37     -0.672345   8 H  s         
-    32      0.634110   6 C  py               45     -0.624588  10 C  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.562546D-01
-              MO Center= -4.9D-01, -9.0D-03,  5.8D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.855389   2 C  s                 6     -1.232716   1 C  s         
-     7     -1.073742   1 C  px               47      0.935924  10 C  py        
-    45     -0.856698  10 C  s                16     -0.743206   2 C  px        
-    30     -0.717648   6 C  s                 8     -0.586410   1 C  py        
-    31      0.418640   6 C  px               46      0.394393  10 C  px        
-
- Vector   27  Occ=0.000000D+00  E= 3.442934D-01
-              MO Center=  3.2D-01,  1.8D-01,  5.3D-03, r^2= 4.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.869954   2 C  py               45     -1.441005  10 C  s         
-    47      1.417426  10 C  py               32     -1.387665   6 C  py        
-    16      1.349713   2 C  px                7      1.165152   1 C  px        
-    37      1.169821   8 H  s                 6      1.054557   1 C  s         
-    35     -1.034096   7 H  s                15      0.719965   2 C  s         
-
- Vector   28  Occ=0.000000D+00  E= 4.157679D-01
-              MO Center=  9.9D-01, -4.3D-01,  2.1D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.896439   6 C  s                16     -2.631309   2 C  px        
-    31     -2.461582   6 C  px               15     -2.213286   2 C  s         
-    17      1.476688   2 C  py               32      1.153879   6 C  py        
-     8     -0.871548   1 C  py               46      0.771557  10 C  px        
-    52     -0.646773  12 H  s                47      0.574505  10 C  py        
-
- Vector   29  Occ=0.000000D+00  E= 6.484577D-01
-              MO Center= -5.7D-01,  2.5D-01, -9.2D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.600814   1 C  py                4     -0.486036   1 C  py        
-    47     -0.485081  10 C  py               46     -0.458277  10 C  px        
-    42      0.415406  10 C  px               23      0.364205   5 H  s         
-    27     -0.331178   6 C  px               43      0.322660  10 C  py        
-    51      0.312754  12 H  s                21     -0.300820   4 H  s         
-
-
- center of mass
- --------------
- x =  -0.01001222 y =   0.08015933 z =   0.06338340
-
- moments of inertia (a.u.)
- ------------------
-         195.182514451078         -15.617016259271          -6.922239274154
-         -15.617016259271         220.685172474967          43.617088202853
-          -6.922239274154          43.617088202853         364.437112613194
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.233688      0.514713      0.514713     -1.263113
-     1   0 1 0      0.023383     -1.321708     -1.321708      2.666799
-     1   0 0 1     -0.022352     -0.781324     -0.781324      1.540297
-
-     2   2 0 0    -19.365359    -72.763466    -72.763466    126.161574
-     2   1 1 0      0.543069     -5.354075     -5.354075     11.251218
-     2   1 0 1     -0.315233     -1.969618     -1.969618      3.624002
-     2   0 2 0    -19.611969    -64.751753    -64.751753    109.891537
-     2   0 1 1      0.357795     13.364325     13.364325    -26.370855
-     2   0 0 2    -21.112582    -20.685274    -20.685274     20.257966
-
-
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.423498  -1.279821   0.267456   -0.001859   0.002983  -0.006184
-   2 C       0.119261   0.038106   0.268268   -0.006039   0.014040  -0.031985
-   3 H      -3.039552  -1.775855  -1.657252   -0.003185  -0.002064  -0.000701
-   4 H      -3.906727  -0.091958   1.083520   -0.000586  -0.000622  -0.002284
-   5 H      -2.259995  -3.013630   1.351549    0.003559   0.006138  -0.002636
-   6 C       2.345179  -1.110322   0.518481   -0.000654   0.000872  -0.022946
-   7 H       2.450270  -2.927903   1.386657   -0.005574   0.016361   0.005084
-   8 H       4.058945  -0.004580   0.282056   -0.002532   0.004416  -0.002567
-   9 H       0.308221   1.150998  -2.584475    0.027211  -0.084377  -0.001973
-  10 C       0.078608   2.655456  -0.718060   -0.008751   0.023432   0.031837
-  11 H      -1.459171   3.838250   0.150033   -0.002176   0.013304   0.032619
-  12 H       1.867597   3.670957  -0.488661    0.000587   0.005517   0.001737
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   7 energy=       -156.289769
- string: running bead                     8
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    452.5
-   Time prior to 1st pass:    452.5
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215280
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.935D+05 #integrals = 8.853D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1148074
-
- Grid integrated density:      31.999961603121
- Requested integration accuracy:   0.10E-05
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3466352184 -2.77D+02  1.23D-04  2.82D-05   453.3
- Grid integrated density:      31.999961621847
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     2   -156.3466403348 -5.12D-06  4.46D-05  2.21D-06   453.5
- Grid integrated density:      31.999961622047
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     3   -156.3466403393 -4.51D-09  2.26D-05  2.37D-06   453.9
- Grid integrated density:      31.999961622131
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     4   -156.3466406353 -2.96D-07  4.33D-06  7.73D-08   454.2
- Grid integrated density:      31.999961622157
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     5   -156.3466406446 -9.34D-09  1.14D-06  4.14D-09   454.5
- Grid integrated density:      31.999961622281
- Requested integration accuracy:   0.10E-05
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3466406452 -5.82D-10  2.17D-07  8.23D-11   454.7
- Grid integrated density:      31.999961622254
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     7   -156.3466406452 -1.19D-11  9.75D-08  8.32D-12   455.0
-
-
-         Total DFT energy =     -156.346640645227
-      One electron energy =     -447.223281744834
-           Coulomb energy =      194.889099423222
-    Exchange-Corr. energy =      -24.609320456754
- Nuclear repulsion energy =      120.596862133139
-
- Numeric. integr. density =       31.999961622254
-
-     Total iterative time =      2.5s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009375D+01
-              MO Center=  1.2D+00, -5.6D-01,  3.3D-01, r^2= 3.0D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985324   6 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.148670D-01
-              MO Center=  3.6D-02,  1.2D-01, -3.8D-03, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.343681   2 C  s                45      0.255147  10 C  s         
-     6      0.210833   1 C  s                30      0.181590   6 C  s         
-    11      0.168282   2 C  s                10     -0.163537   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.938976D-01
-              MO Center= -7.6D-01, -1.1D-01, -4.6D-03, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.542815   1 C  s                45     -0.349712  10 C  s         
-     1     -0.176987   1 C  s                 2      0.167183   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.769921D-01
-              MO Center=  5.0D-01,  1.3D-01,  5.5D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.415543   6 C  s                45     -0.384858  10 C  s         
-    26      0.172390   6 C  s                25     -0.164984   6 C  s         
-    12      0.151595   2 C  px        
-
- Vector    8  Occ=2.000000D+00  E=-5.162868D-01
-              MO Center=  3.0D-01,  1.7D-02,  1.1D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.475109   2 C  s                30     -0.270177   6 C  s         
-    45     -0.225764  10 C  s                 6     -0.187065   1 C  s         
-    27     -0.182960   6 C  px               43     -0.164991  10 C  py        
-     3      0.151486   1 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.586222D-01
-              MO Center= -5.3D-02,  4.2D-01, -9.7D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.189540  10 C  py               49      0.162459  11 H  s         
-
- Vector   10  Occ=2.000000D+00  E=-4.451681D-01
-              MO Center=  2.3D-01, -6.7D-02,  1.2D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.214523   2 C  px                4     -0.192843   1 C  py        
-    42      0.193315  10 C  px               27     -0.176394   6 C  px        
-    28      0.162477   6 C  py               30     -0.160596   6 C  s         
-    16      0.155402   2 C  px        
-
- Vector   11  Occ=2.000000D+00  E=-4.392107D-01
-              MO Center= -8.4D-02,  3.4D-02, -2.4D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.206090  10 C  pz               28      0.193720   6 C  py        
-
- Vector   12  Occ=2.000000D+00  E=-3.929808D-01
-              MO Center= -1.0D+00, -1.4D-01, -2.0D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.325513   1 C  pz                9      0.259237   1 C  pz        
-    19     -0.216056   3 H  s                20     -0.201059   3 H  s         
-    44     -0.160520  10 C  pz        
-
- Vector   13  Occ=2.000000D+00  E=-3.721434D-01
-              MO Center= -3.4D-01, -4.1D-01,  2.5D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4     -0.213069   1 C  py               27      0.211535   6 C  px        
-     3      0.205281   1 C  px               23      0.178167   5 H  s         
-     8     -0.174567   1 C  py               21     -0.166235   4 H  s         
-    22     -0.164370   4 H  s                24      0.162917   5 H  s         
-     7      0.158418   1 C  px               36      0.156320   8 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.519910D-01
-              MO Center= -5.4D-02,  7.2D-01, -1.2D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.274351  10 C  px               12     -0.240781   2 C  px        
-    46      0.225841  10 C  px               52      0.215891  12 H  s         
-    51      0.201294  12 H  s                 3      0.195088   1 C  px        
-    27      0.152783   6 C  px                7      0.151816   1 C  px        
-
- Vector   15  Occ=2.000000D+00  E=-3.264218D-01
-              MO Center=  2.1D-01,  2.0D-01, -5.3D-03, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.293736   2 C  py               43     -0.228027  10 C  py        
-    17      0.211139   2 C  py               44      0.193236  10 C  pz        
-    35      0.174225   7 H  s                28     -0.170756   6 C  py        
-    47     -0.171583  10 C  py               48      0.157413  10 C  pz        
-    34      0.152484   7 H  s         
-
- Vector   16  Occ=2.000000D+00  E=-2.351819D-01
-              MO Center=  5.6D-01, -2.0D-01,  1.2D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.354290   6 C  pz               29      0.325600   6 C  pz        
-    18      0.321706   2 C  pz               14      0.301347   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.794492D-02
-              MO Center=  4.1D-01, -2.5D-01,  1.3D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.618119   2 C  pz               33     -0.593067   6 C  pz        
-    20      0.411397   3 H  s                14      0.362971   2 C  pz        
-    39      0.310154   9 H  s                29     -0.303100   6 C  pz        
-    32     -0.226240   6 C  py               17      0.167292   2 C  py        
-     9      0.160843   1 C  pz               22     -0.161192   4 H  s         
-
- Vector   18  Occ=0.000000D+00  E= 1.101765D-01
-              MO Center= -4.3D-01,  5.9D-01, -3.4D-01, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.267996  10 C  s                 6      1.048335   1 C  s         
-    39     -0.860414   9 H  s                50     -0.734882  11 H  s         
-    22     -0.659296   4 H  s                20     -0.576058   3 H  s         
-    30      0.511570   6 C  s                52     -0.455927  12 H  s         
-    37     -0.432252   8 H  s                24     -0.424532   5 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.469687D-01
-              MO Center=  1.8D-01,  3.3D-01, -2.6D-02, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.940020   5 H  s                52      0.928012  12 H  s         
-    46     -0.761541  10 C  px               37      0.640809   8 H  s         
-    39     -0.633034   9 H  s                 6     -0.615776   1 C  s         
-    50     -0.558719  11 H  s                30     -0.523447   6 C  s         
-    31     -0.473023   6 C  px                8      0.458326   1 C  py        
-
- Vector   20  Occ=0.000000D+00  E= 1.695168D-01
-              MO Center=  4.4D-01, -4.3D-01,  3.3D-01, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.029224   7 H  s                37     -0.886046   8 H  s         
-    24      0.841019   5 H  s                32      0.746598   6 C  py        
-     8      0.699945   1 C  py               52     -0.514159  12 H  s         
-    50      0.436569  11 H  s                46      0.382787  10 C  px        
-    33     -0.325920   6 C  pz               48     -0.321975  10 C  pz        
-
- Vector   21  Occ=0.000000D+00  E= 1.792315D-01
-              MO Center= -1.0D+00,  3.6D-01, -1.5D-01, r^2= 4.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.525903   1 C  s                22     -1.368087   4 H  s         
-    45     -1.205480  10 C  s                39      0.962481   9 H  s         
-    52      0.697603  12 H  s                20     -0.578556   3 H  s         
-     7     -0.512222   1 C  px               48      0.456921  10 C  pz        
-     8      0.372938   1 C  py               46     -0.303028  10 C  px        
-
- Vector   22  Occ=0.000000D+00  E= 1.833923D-01
-              MO Center= -4.6D-01,  1.4D-01, -2.7D-01, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.086606   1 C  s                20     -1.057625   3 H  s         
-    50      1.054768  11 H  s                30     -0.755803   6 C  s         
-    48     -0.640580  10 C  pz               37      0.630371   8 H  s         
-    39     -0.590439   9 H  s                24     -0.574903   5 H  s         
-    47     -0.569667  10 C  py                9     -0.545934   1 C  pz        
-
- Vector   23  Occ=0.000000D+00  E= 2.016726D-01
-              MO Center=  7.7D-01,  1.2D-01,  2.6D-01, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.650387   6 C  s                45     -1.162221  10 C  s         
-    35     -1.014888   7 H  s                37     -0.946246   8 H  s         
-    52      0.879098  12 H  s                50      0.619051  11 H  s         
-    48     -0.472695  10 C  pz                6     -0.456114   1 C  s         
-    22      0.446809   4 H  s                17      0.421508   2 C  py        
-
- Vector   24  Occ=0.000000D+00  E= 2.110491D-01
-              MO Center= -1.1D+00,  7.1D-02, -3.7D-01, r^2= 4.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.261414   3 H  s                 9      1.100183   1 C  pz        
-    39     -0.823815   9 H  s                50      0.813001  11 H  s         
-    22     -0.774724   4 H  s                48     -0.698991  10 C  pz        
-    24     -0.566463   5 H  s                45     -0.505151  10 C  s         
-    15      0.498534   2 C  s                52      0.390116  12 H  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.356644D-01
-              MO Center=  3.6D-02, -1.7D-01,  3.0D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.075420   5 H  s                35     -0.950001   7 H  s         
-    52     -0.862574  12 H  s                46      0.786499  10 C  px        
-     8      0.732563   1 C  py               22     -0.720828   4 H  s         
-    45      0.718414  10 C  s                50      0.677937  11 H  s         
-    37      0.610739   8 H  s                 7     -0.561736   1 C  px        
-
- Vector   26  Occ=0.000000D+00  E= 2.601556D-01
-              MO Center= -4.1D-01,  8.1D-02, -5.3D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.866443   2 C  s                 6     -1.138645   1 C  s         
-    47      1.058314  10 C  py               45     -1.046752  10 C  s         
-     7     -1.035282   1 C  px               30     -0.720870   6 C  s         
-    16     -0.679617   2 C  px                8     -0.561475   1 C  py        
-    39      0.381625   9 H  s                52     -0.371974  12 H  s         
-
- Vector   27  Occ=0.000000D+00  E= 3.421776D-01
-              MO Center=  2.6D-01,  9.3D-02,  2.6D-02, r^2= 4.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.878750   2 C  py               32     -1.368797   6 C  py        
-    45     -1.329290  10 C  s                16      1.313430   2 C  px        
-    47      1.261699  10 C  py                7      1.222446   1 C  px        
-    37      1.192233   8 H  s                 6      1.126493   1 C  s         
-    35     -1.085058   7 H  s                18     -0.532050   2 C  pz        
-
- Vector   28  Occ=0.000000D+00  E= 4.255330D-01
-              MO Center=  1.0D+00, -4.4D-01,  2.6D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.972306   6 C  s                16      2.713708   2 C  px        
-    31      2.538002   6 C  px               15      2.353748   2 C  s         
-    17     -1.394755   2 C  py               32     -1.209557   6 C  py        
-     8      0.898330   1 C  py               46     -0.766752  10 C  px        
-    52      0.627927  12 H  s                24      0.545271   5 H  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.498977D-01
-              MO Center= -5.9D-01,  3.2D-01, -1.2D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.626026   1 C  py               46     -0.514881  10 C  px        
-    47     -0.501213  10 C  py                4     -0.497113   1 C  py        
-    42      0.442660  10 C  px               15     -0.361589   2 C  s         
-    23      0.359597   5 H  s                51      0.343559  12 H  s         
-    27     -0.299240   6 C  px               43      0.299183  10 C  py        
-
-
- center of mass
- --------------
- x =  -0.02189359 y =   0.09374915 z =   0.06215282
-
- moments of inertia (a.u.)
- ------------------
-         199.688096058424         -15.974983337500         -10.998506412787
-         -15.974983337500         222.716270738687          50.038985026174
-         -10.998506412787          50.038985026174         362.920158749411
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.178750      0.793887      0.793887     -1.766524
-     1   0 1 0      0.038998     -1.645787     -1.645787      3.330571
-     1   0 0 1     -0.073667     -0.740522     -0.740522      1.407376
-
-     2   2 0 0    -19.184469    -72.053394    -72.053394    124.922319
-     2   1 1 0      0.411187     -5.422265     -5.422265     11.255716
-     2   1 0 1     -0.143218     -3.182715     -3.182715      6.222212
-     2   0 2 0    -19.406088    -65.264020    -65.264020    111.121952
-     2   0 1 1     -0.038926     15.384247     15.384247    -30.807421
-     2   0 0 2    -20.752043    -21.760783    -21.760783     22.769523
-
-
- Parallel integral file used      23 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.407935  -1.297766   0.270851   -0.001136   0.002217  -0.005173
-   2 C       0.118513   0.039540   0.268240   -0.002607   0.004312  -0.011875
-   3 H      -3.106983  -1.651746  -1.660198   -0.003929  -0.002196  -0.001020
-   4 H      -3.849212  -0.164476   1.226534    0.000825  -0.000264  -0.002335
-   5 H      -2.218857  -3.108264   1.221733    0.003009   0.005345  -0.002320
-   6 C       2.336109  -1.067229   0.616009   -0.002657   0.002236  -0.015431
-   7 H       2.447004  -2.938187   1.387375   -0.005100   0.011495   0.002783
-   8 H       4.062431   0.014047   0.376247   -0.002171   0.003197  -0.002338
-   9 H      -0.097306   1.788539  -2.730433    0.017336  -0.044443   0.009453
-  10 C       0.046196   2.644483  -0.808042   -0.004185   0.006838   0.003418
-  11 H      -1.408599   3.828108   0.142533    0.001517   0.007452   0.023741
-  12 H       1.847703   3.648385  -0.638770   -0.000902   0.003810   0.001096
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   8 energy=       -156.346641
- string: running bead                     9
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    455.7
-   Time prior to 1st pass:    455.7
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215280
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.923D+05 #integrals = 8.832D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1148074
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3675111154 -2.76D+02  5.21D-05  6.70D-06   456.3
- d= 0,ls=0.0,diis     2   -156.3675125649 -1.45D-06  9.77D-06  7.20D-08   456.5
- d= 0,ls=0.0,diis     3   -156.3675125754 -1.05D-08  3.64D-06  5.27D-08   456.8
- d= 0,ls=0.0,diis     4   -156.3675125820 -6.65D-09  7.11D-07  9.77D-10   457.1
- d= 0,ls=0.0,diis     5   -156.3675125821 -8.06D-11  3.28D-07  4.15D-10   457.4
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3675125822 -5.16D-11  9.07D-08  2.44D-11   457.7
- d= 0,ls=0.0,diis     7   -156.3675125822 -3.92D-12  2.14D-08  3.74D-13   458.0
-
-
-         Total DFT energy =     -156.367512582168
-      One electron energy =     -446.078736163271
-           Coulomb energy =      194.318559977540
-    Exchange-Corr. energy =      -24.608773979598
- Nuclear repulsion energy =      120.001437583161
-
- Numeric. integr. density =       31.999996632642
-
-     Total iterative time =      2.3s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009785D+01
-              MO Center=  1.2D+00, -5.5D-01,  3.5D-01, r^2= 3.1D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985187   6 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.078036D-01
-              MO Center=  2.1D-02,  8.1D-02,  3.1D-03, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.332415   2 C  s                45      0.249335  10 C  s         
-     6      0.226997   1 C  s                30      0.194347   6 C  s         
-    11      0.171024   2 C  s                10     -0.162620   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.916800D-01
-              MO Center= -6.8D-01,  9.3D-02, -8.6D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.508735   1 C  s                45     -0.411411  10 C  s         
-     1     -0.165983   1 C  s                 2      0.156745   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.786967D-01
-              MO Center=  4.1D-01,  4.0D-02,  6.0D-02, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.415295   6 C  s                45     -0.346441  10 C  s         
-     6     -0.217705   1 C  s                26      0.173445   6 C  s         
-    25     -0.164992   6 C  s                12      0.162651   2 C  px        
-
- Vector    8  Occ=2.000000D+00  E=-5.177845D-01
-              MO Center=  3.5D-01, -9.5D-02,  1.2D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.470786   2 C  s                30     -0.277217   6 C  s         
-    45     -0.201994  10 C  s                27     -0.187901   6 C  px        
-     6     -0.186162   1 C  s                43     -0.153944  10 C  py        
-
- Vector    9  Occ=2.000000D+00  E=-4.514589D-01
-              MO Center=  3.3D-01, -1.1D-01,  1.4D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.236480   6 C  py                3     -0.167524   1 C  px        
-    34     -0.152681   7 H  s                13      0.151136   2 C  py        
-
- Vector   10  Occ=2.000000D+00  E=-4.446209D-01
-              MO Center=  1.3D-01,  3.6D-02,  3.6D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.195690   2 C  px                4      0.194001   1 C  py        
-    27      0.191347   6 C  px               42     -0.179716  10 C  px        
-    51     -0.150555  12 H  s         
-
- Vector   11  Occ=2.000000D+00  E=-4.383212D-01
-              MO Center= -5.1D-01,  5.2D-01, -2.5D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.261148  10 C  pz               48      0.187124  10 C  pz        
-    38     -0.171932   9 H  s                 5      0.166504   1 C  pz        
-    39     -0.150555   9 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.895702D-01
-              MO Center= -1.0D+00,  1.3D-01, -2.3D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.305100   1 C  pz                9      0.243186   1 C  pz        
-    44     -0.207263  10 C  pz               19     -0.197082   3 H  s         
-    20     -0.181911   3 H  s                48     -0.167339  10 C  pz        
-    21      0.153287   4 H  s         
-
- Vector   13  Occ=2.000000D+00  E=-3.702330D-01
-              MO Center= -4.0D-01, -4.4D-01,  2.0D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.225329   1 C  py               23     -0.197459   5 H  s         
-    27     -0.191689   6 C  px                3     -0.187936   1 C  px        
-     8      0.183931   1 C  py               24     -0.184612   5 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.576378D-01
-              MO Center=  4.7D-02,  7.8D-01, -2.0D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.284174  10 C  px               12     -0.240801   2 C  px        
-    46      0.236283  10 C  px               52      0.190170  12 H  s         
-    51      0.188571  12 H  s                 3      0.179112   1 C  px        
-    27      0.166564   6 C  px        
-
- Vector   15  Occ=2.000000D+00  E=-3.327834D-01
-              MO Center=  2.2D-01, -6.7D-03,  6.2D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.275938   2 C  py               43     -0.243873  10 C  py        
-    17      0.191910   2 C  py               47     -0.186956  10 C  py        
-    28     -0.173434   6 C  py               35      0.170418   7 H  s         
-     4     -0.163592   1 C  py                3     -0.157353   1 C  px        
-    34      0.153339   7 H  s         
-
- Vector   16  Occ=2.000000D+00  E=-2.405839D-01
-              MO Center=  5.3D-01, -2.1D-01,  1.5D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.355795   6 C  pz               29      0.328296   6 C  pz        
-    18      0.305595   2 C  pz               14      0.298025   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.851207D-02
-              MO Center=  4.3D-01, -2.1D-01,  1.4D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.600713   6 C  pz               18      0.596165   2 C  pz        
-    14      0.358103   2 C  pz               20      0.342356   3 H  s         
-    29     -0.316118   6 C  pz               39      0.276695   9 H  s         
-    32     -0.229418   6 C  py               22     -0.215747   4 H  s         
-    50     -0.206870  11 H  s                17      0.193227   2 C  py        
-
- Vector   18  Occ=0.000000D+00  E= 1.179144D-01
-              MO Center= -3.8D-01,  2.9D-01, -1.5D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.231314   1 C  s                45      1.233896  10 C  s         
-    39     -0.681562   9 H  s                22     -0.664083   4 H  s         
-    50     -0.649355  11 H  s                20     -0.639427   3 H  s         
-    30      0.631264   6 C  s                52     -0.627657  12 H  s         
-    24     -0.621635   5 H  s                37     -0.521730   8 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.541780D-01
-              MO Center= -1.3D-01,  3.8D-01, -9.5D-02, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.865587  12 H  s                24      0.818450   5 H  s         
-    46     -0.820898  10 C  px               50     -0.674155  11 H  s         
-    39     -0.664758   9 H  s                37      0.547599   8 H  s         
-    22     -0.537579   4 H  s                 8      0.527297   1 C  py        
-    31     -0.445872   6 C  px               20     -0.437484   3 H  s         
-
- Vector   20  Occ=0.000000D+00  E= 1.687252D-01
-              MO Center=  4.8D-01, -3.9D-01,  3.0D-01, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.013201   7 H  s                37     -0.929663   8 H  s         
-    32      0.739965   6 C  py               24      0.714880   5 H  s         
-     8      0.666679   1 C  py               52     -0.493525  12 H  s         
-    22     -0.412649   4 H  s                50      0.398388  11 H  s         
-    46      0.365414  10 C  px                6      0.360829   1 C  s         
-
- Vector   21  Occ=0.000000D+00  E= 1.831784D-01
-              MO Center= -8.8D-01,  3.0D-01, -2.0D-01, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.795327   1 C  s                45     -1.512718  10 C  s         
-    22     -0.904315   4 H  s                20     -0.857599   3 H  s         
-    39      0.748683   9 H  s                24     -0.707118   5 H  s         
-    50      0.707354  11 H  s                52      0.707863  12 H  s         
-     7     -0.329860   1 C  px               47     -0.273575  10 C  py        
-
- Vector   22  Occ=0.000000D+00  E= 1.909109D-01
-              MO Center= -2.2D-01,  2.2D-01, -2.8D-01, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.986769   6 C  s                39      0.931172   9 H  s         
-    48      0.761685  10 C  pz               50     -0.749721  11 H  s         
-    20      0.722363   3 H  s                22     -0.702900   4 H  s         
-    37     -0.652024   8 H  s                 9      0.605503   1 C  pz        
-    35     -0.591999   7 H  s                45     -0.522648  10 C  s         
-
- Vector   23  Occ=0.000000D+00  E= 1.993249D-01
-              MO Center=  3.7D-01, -6.1D-02,  2.6D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.540931   6 C  s                35     -0.933599   7 H  s         
-    45     -0.865020  10 C  s                37     -0.860019   8 H  s         
-    52      0.693539  12 H  s                22      0.664786   4 H  s         
-     9     -0.635070   1 C  pz               50      0.590884  11 H  s         
-     6     -0.569528   1 C  s                20     -0.541014   3 H  s         
-
- Vector   24  Occ=0.000000D+00  E= 2.087100D-01
-              MO Center= -1.0D+00,  4.6D-01, -4.4D-01, r^2= 4.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.115194   3 H  s                39     -1.032803   9 H  s         
-    50      0.961308  11 H  s                 9      0.935920   1 C  pz        
-    48     -0.889309  10 C  pz               22     -0.836554   4 H  s         
-    47     -0.349094  10 C  py               15      0.305954   2 C  s         
-    45     -0.252499  10 C  s                52      0.250180  12 H  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.354532D-01
-              MO Center=  1.1D-01, -8.7D-02,  1.9D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.093522   5 H  s                52     -0.990478  12 H  s         
-    35     -0.841372   7 H  s                46      0.831502  10 C  px        
-     8      0.724565   1 C  py               37      0.671716   8 H  s         
-    45      0.609677  10 C  s                22     -0.603760   4 H  s         
-    50      0.570428  11 H  s                 7     -0.529437   1 C  px        
-
- Vector   26  Occ=0.000000D+00  E= 2.560160D-01
-              MO Center= -3.7D-01,  1.6D-01, -9.8D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.867969   2 C  s                45     -1.095547  10 C  s         
-     6     -1.089692   1 C  s                47      1.054310  10 C  py        
-     7     -0.974710   1 C  px               30     -0.739435   6 C  s         
-    16     -0.638635   2 C  px                8     -0.576829   1 C  py        
-    39      0.353619   9 H  s                31      0.320527   6 C  px        
-
- Vector   27  Occ=0.000000D+00  E= 3.448661D-01
-              MO Center=  2.0D-01,  4.7D-02,  3.8D-02, r^2= 4.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.940273   2 C  py               32     -1.326551   6 C  py        
-     7      1.272263   1 C  px               16      1.251494   2 C  px        
-    45     -1.235909  10 C  s                47      1.230774  10 C  py        
-    37      1.154003   8 H  s                 6      1.137197   1 C  s         
-    35     -1.105485   7 H  s                31     -0.610180   6 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.343896D-01
-              MO Center=  1.0D+00, -4.4D-01,  2.8D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.930375   6 C  s                16      2.708987   2 C  px        
-    31      2.552853   6 C  px               15      2.340860   2 C  s         
-    17     -1.370514   2 C  py               32     -1.214395   6 C  py        
-     8      0.912577   1 C  py               46     -0.785692  10 C  px        
-    18      0.684784   2 C  pz               52      0.649274  12 H  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.496826D-01
-              MO Center= -5.5D-01,  3.1D-01, -1.4D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.628506   1 C  py               46     -0.578653  10 C  px        
-     4     -0.497165   1 C  py               42      0.456790  10 C  px        
-    47     -0.386494  10 C  py               23      0.361774   5 H  s         
-    51      0.357086  12 H  s                15     -0.328184   2 C  s         
-    27     -0.300761   6 C  px               43      0.273391  10 C  py        
-
-
- center of mass
- --------------
- x =  -0.03130366 y =   0.10342728 z =   0.02809798
-
- moments of inertia (a.u.)
- ------------------
-         206.698190480291         -15.127378776236         -13.845291122968
-         -15.127378776236         224.095649820298          55.338059031910
-         -13.845291122968          55.338059031910         365.381386163849
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.170785      1.003292      1.003292     -2.177370
-     1   0 1 0      0.059646     -1.863360     -1.863360      3.786366
-     1   0 0 1     -0.074812     -0.223105     -0.223105      0.371399
-
-     2   2 0 0    -19.095982    -71.570348    -71.570348    124.044714
-     2   1 1 0      0.297408     -5.075116     -5.075116     10.447641
-     2   1 0 1      0.024449     -4.074220     -4.074220      8.172890
-     2   0 2 0    -19.261871    -66.773028    -66.773028    114.284185
-     2   0 1 1     -0.378284     17.150698     17.150698    -34.679681
-     2   0 0 2    -20.618468    -22.669375    -22.669375     24.720283
-
-
- Parallel integral file used      23 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.387817  -1.326748   0.263055   -0.000538   0.001133  -0.002484
-   2 C       0.125556   0.036464   0.161180   -0.001420   0.001819  -0.003201
-   3 H      -3.199788  -1.558572  -1.638607   -0.002278  -0.001252  -0.000544
-   4 H      -3.760191  -0.249138   1.377979    0.000718  -0.000116  -0.001397
-   5 H      -2.161280  -3.196249   1.099469    0.001315   0.002611  -0.001204
-   6 C       2.332674  -1.045930   0.662216   -0.001631   0.001504  -0.007562
-   7 H       2.437639  -2.944332   1.397440   -0.002885   0.005728   0.001016
-   8 H       4.080296   0.005205   0.453463   -0.001548   0.001667  -0.001395
-   9 H      -0.503218   2.265867  -2.847709    0.009089  -0.019603   0.005780
-  10 C       0.003405   2.669221  -0.884716   -0.002142   0.002654   0.000699
-  11 H      -1.350707   3.843971   0.173864    0.002432   0.002295   0.010315
-  12 H       1.836972   3.621572  -0.854914   -0.001112   0.001561  -0.000024
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   9 energy=       -156.367513
- string: sum0,sum0_old=   4.6339873513995614E-002   4.6732573575811252E-002                    1 T  0.10000000000000001                         0
-@zts     2 0.002404 0.062806   -156.3732432   -156.2117627   -156.3732427   -156.2117627   -156.3179229
- string: Path Energy #                    2
- string:                     1  -156.37324321769617     
- string:                     2  -156.36755157889920     
- string:                     3  -156.34685797070333     
- string:                     4  -156.29046614141276     
- string:                     5  -156.21218241856877     
- string:                     6  -156.21176266150741     
- string:                     7  -156.28976885206606     
- string:                     8  -156.34664064522730     
- string:                     9  -156.36751258216808     
- string:                    10  -156.37324274697954     
- string: iteration #                    3
- string: <g|s>=   4.6339873513995614E-003
- string: <s|s>=   4.6339873513995614E-003
- string: running bead                     2
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    458.7
-   Time prior to 1st pass:    458.7
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215280
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.923D+05 #integrals = 8.777D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1148074
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3676076899 -2.76D+02  1.62D-05  4.98D-07   459.5
- d= 0,ls=0.0,diis     2   -156.3676077714 -8.15D-08  3.09D-06  5.83D-09   459.8
- d= 0,ls=0.0,diis     3   -156.3676077718 -3.93D-10  1.21D-06  5.53D-09   460.1
- d= 0,ls=0.0,diis     4   -156.3676077725 -7.12D-10  3.15D-07  2.24D-10   460.4
- d= 0,ls=0.0,diis     5   -156.3676077725 -1.67D-11  1.49D-07  9.20D-11   460.7
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3676077725 -1.30D-11  2.50D-08  9.77D-13   461.0
- d= 0,ls=0.0,diis     7   -156.3676077725 -2.27D-13  1.15D-08  1.26D-13   461.3
-
-
-         Total DFT energy =     -156.367607772529
-      One electron energy =     -446.067539472208
-           Coulomb energy =      194.312891663247
-    Exchange-Corr. energy =      -24.608653500109
- Nuclear repulsion energy =      119.995693536541
-
- Numeric. integr. density =       31.999998367448
-
-     Total iterative time =      2.6s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009789D+01
-              MO Center=  5.5D-02,  1.5D+00,  5.3D-03, r^2= 3.1D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985186  10 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.077569D-01
-              MO Center=  3.9D-02,  5.3D-02,  1.2D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.332379   2 C  s                30      0.249284   6 C  s         
-     6      0.227061   1 C  s                45      0.194430  10 C  s         
-    11      0.171039   2 C  s                10     -0.162615   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.916572D-01
-              MO Center= -2.9D-01, -5.7D-01,  3.2D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.508384   1 C  s                30     -0.411878   6 C  s         
-     1     -0.165873   1 C  s                 2      0.156643   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.787068D-01
-              MO Center=  1.9D-01,  4.1D-01,  4.8D-04, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.415301  10 C  s                30     -0.346012   6 C  s         
-     6     -0.218430   1 C  s                13      0.199583   2 C  py        
-    41      0.173442  10 C  s                40     -0.164983  10 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.178055D-01
-              MO Center=  3.7D-02,  4.4D-01,  2.7D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.470750   2 C  s                45     -0.277301  10 C  s         
-    43     -0.209401  10 C  py               30     -0.201837   6 C  s         
-     6     -0.186143   1 C  s                 3      0.150540   1 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.514653D-01
-              MO Center=  1.0D-02,  4.4D-01,  5.3D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.270347  10 C  px               12      0.198563   2 C  px        
-    46      0.172979  10 C  px                4     -0.165441   1 C  py        
-    28      0.162794   6 C  py               49     -0.152951  11 H  s         
-
- Vector   10  Occ=2.000000D+00  E=-4.446179D-01
-              MO Center=  5.1D-02,  1.8D-01,  1.6D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.228270   2 C  py               43     -0.222645  10 C  py        
-    27      0.204113   6 C  px                3     -0.182156   1 C  px        
-    17      0.156857   2 C  py               36      0.150495   8 H  s         
-
- Vector   11  Occ=2.000000D+00  E=-4.382262D-01
-              MO Center=  1.9D-01, -6.7D-01, -4.6D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.273030   6 C  pz                5      0.201510   1 C  pz        
-    33      0.197959   6 C  pz               38     -0.171657   9 H  s         
-    39     -0.150439   9 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.895097D-01
-              MO Center= -4.1D-01, -9.1D-01, -4.5D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.312014   1 C  pz                9      0.248464   1 C  pz        
-    29     -0.234085   6 C  pz               19     -0.197449   3 H  s         
-    33     -0.190282   6 C  pz               20     -0.182297   3 H  s         
-    23      0.152153   5 H  s         
-
- Vector   13  Occ=2.000000D+00  E=-3.702441D-01
-              MO Center= -6.4D-01, -1.8D-02,  1.3D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.285334   1 C  py                8      0.226281   1 C  py        
-    21      0.197267   4 H  s                42      0.186466  10 C  px        
-    22      0.184443   4 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.576677D-01
-              MO Center=  6.8D-01, -2.9D-01, -5.3D-03, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.274207   6 C  py               13     -0.237532   2 C  py        
-    32      0.223348   6 C  py               43      0.209759  10 C  py        
-    37      0.189981   8 H  s                36      0.188466   8 H  s         
-
- Vector   15  Occ=2.000000D+00  E=-3.328326D-01
-              MO Center=  5.4D-02,  2.8D-01,  1.8D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.290090   2 C  px                3     -0.220565   1 C  px        
-    27     -0.216917   6 C  px               16      0.203026   2 C  px        
-    42     -0.183816  10 C  px                7     -0.179761   1 C  px        
-    50      0.170357  11 H  s                31     -0.167401   6 C  px        
-    28      0.166490   6 C  py               46     -0.156352  10 C  px        
-
- Vector   16  Occ=2.000000D+00  E=-2.406134D-01
-              MO Center=  2.0D-02,  6.6D-01,  4.4D-03, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.376362  10 C  pz               44      0.348551  10 C  pz        
-    18      0.315379   2 C  pz               14      0.309746   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.846357D-02
-              MO Center= -2.0D-02,  5.7D-01,  6.3D-03, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.640156  10 C  pz               18      0.630310   2 C  pz        
-    14      0.377201   2 C  pz               20      0.343138   3 H  s         
-    44     -0.337716  10 C  pz               39      0.276279   9 H  s         
-    24     -0.214607   5 H  s                35     -0.207556   7 H  s         
-
- Vector   18  Occ=0.000000D+00  E= 1.179388D-01
-              MO Center=  3.8D-02, -4.2D-01, -2.6D-02, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.231822   1 C  s                30      1.233310   6 C  s         
-    39     -0.680564   9 H  s                24     -0.664397   5 H  s         
-    35     -0.648465   7 H  s                20     -0.638684   3 H  s         
-    45      0.632014  10 C  s                37     -0.628501   8 H  s         
-    22     -0.622907   4 H  s                52     -0.522257  12 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.542522D-01
-              MO Center=  2.4D-01, -2.4D-01,  1.9D-02, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.866471   8 H  s                22      0.814988   4 H  s         
-    32     -0.732983   6 C  py                8     -0.677028   1 C  py        
-    35     -0.679833   7 H  s                39     -0.661457   9 H  s         
-    52      0.549827  12 H  s                24     -0.535647   5 H  s         
-    47     -0.471843  10 C  py               20     -0.441965   3 H  s         
-
- Vector   20  Occ=0.000000D+00  E= 1.687449D-01
-              MO Center= -1.9D-01,  7.3D-01,  1.1D-01, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.012559  11 H  s                52     -0.931356  12 H  s         
-    46      0.846082  10 C  px               22      0.718741   4 H  s         
-     7      0.666256   1 C  px               31      0.492104   6 C  px        
-    37     -0.488873   8 H  s                24     -0.424485   5 H  s         
-    35      0.384788   7 H  s                 6      0.360251   1 C  s         
-
- Vector   21  Occ=0.000000D+00  E= 1.831975D-01
-              MO Center= -2.0D-01, -8.7D-01,  4.6D-03, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.795066   1 C  s                30     -1.514143   6 C  s         
-    24     -0.900575   5 H  s                20     -0.858912   3 H  s         
-    39      0.751390   9 H  s                22     -0.708635   4 H  s         
-    35      0.706607   7 H  s                37      0.707630   8 H  s         
-    16      0.285414   2 C  px               31     -0.260539   6 C  px        
-
- Vector   22  Occ=0.000000D+00  E= 1.908305D-01
-              MO Center=  6.7D-02, -2.8D-01, -1.8D-01, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.989212  10 C  s                39      0.927539   9 H  s         
-    33      0.872667   6 C  pz               35     -0.746028   7 H  s         
-    20      0.726124   3 H  s                 9      0.718366   1 C  pz        
-    24     -0.702292   5 H  s                52     -0.638463  12 H  s         
-    50     -0.610174  11 H  s                30     -0.520545   6 C  s         
-
- Vector   23  Occ=0.000000D+00  E= 1.993939D-01
-              MO Center=  8.4D-02,  4.8D-01,  1.7D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.540870  10 C  s                50     -0.927262  11 H  s         
-    30     -0.868830   6 C  s                52     -0.866249  12 H  s         
-    37      0.696960   8 H  s                24      0.651432   5 H  s         
-     9     -0.630118   1 C  pz               35      0.607604   7 H  s         
-     6     -0.568289   1 C  s                33     -0.530013   6 C  pz        
-
- Vector   24  Occ=0.000000D+00  E= 2.086029D-01
-              MO Center= -1.0D-01, -1.1D+00, -1.6D-01, r^2= 4.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.117509   3 H  s                39     -1.028796   9 H  s         
-     9      0.965455   1 C  pz               35      0.952816   7 H  s         
-    33     -0.946180   6 C  pz               24     -0.847559   5 H  s         
-    15      0.313932   2 C  s                 5      0.248552   1 C  pz        
-    30     -0.246221   6 C  s                37      0.241741   8 H  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.355086D-01
-              MO Center= -8.7D-02,  2.5D-01,  1.4D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.093101   4 H  s                37     -0.991405   8 H  s         
-    32      0.873921   6 C  py                8     -0.853778   1 C  py        
-    50     -0.838934  11 H  s                52      0.674691  12 H  s         
-    46     -0.627377  10 C  px               24     -0.601218   5 H  s         
-    30      0.603274   6 C  s                35      0.578086   7 H  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.560259D-01
-              MO Center= -7.5D-02, -3.4D-01, -7.5D-03, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.868630   2 C  s                30     -1.095980   6 C  s         
-     6     -1.088754   1 C  s                31      1.084025   6 C  px        
-     7     -0.981120   1 C  px               45     -0.740264  10 C  s         
-    17     -0.698776   2 C  py                8     -0.565097   1 C  py        
-    47      0.371058  10 C  py               39      0.356612   9 H  s         
-
- Vector   27  Occ=0.000000D+00  E= 3.448948D-01
-              MO Center=  9.4D-02,  2.3D-01,  1.2D-02, r^2= 4.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.365607   2 C  px               46     -1.498271  10 C  px        
-    30     -1.235605   6 C  s                52      1.153569  12 H  s         
-     6      1.135992   1 C  s                50     -1.105408  11 H  s         
-     7      0.965442   1 C  px               31      0.964095   6 C  px        
-    32     -0.950887   6 C  py                8      0.919595   1 C  py        
-
- Vector   28  Occ=0.000000D+00  E= 4.343481D-01
-              MO Center=  5.3D-02,  1.2D+00,  3.1D-03, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.109712   2 C  py               45     -2.930037  10 C  s         
-    47      2.874308  10 C  py               15      2.339707   2 C  s         
-    31     -0.899838   6 C  px                7      0.850149   1 C  px        
-    37      0.650279   8 H  s                22      0.604160   4 H  s         
-     6      0.457323   1 C  s                 8     -0.433822   1 C  py        
-
- Vector   29  Occ=0.000000D+00  E= 6.497055D-01
-              MO Center= -2.8D-02, -5.7D-01,  2.2D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.623114   6 C  px                8      0.497747   1 C  py        
-     7     -0.486775   1 C  px               27     -0.465759   6 C  px        
-     3      0.432012   1 C  px               21     -0.361592   4 H  s         
-    36     -0.357345   8 H  s                15      0.328153   2 C  s         
-    43      0.329383  10 C  py               32      0.310869   6 C  py        
-
-
- center of mass
- --------------
- x =  -0.00734287 y =   0.06724174 z =   0.04199379
-
- moments of inertia (a.u.)
- ------------------
-         197.907708354284          -4.560602917835          16.896904377544
-          -4.560602917835         213.536249846375           0.514686007522
-          16.896904377544           0.514686007522         384.824428437292
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.023739      0.157767      0.157767     -0.339273
-     1   0 1 0     -0.191723     -0.494062     -0.494062      0.796402
-     1   0 0 1     -0.031773     -0.581594     -0.581594      1.131415
-
-     2   2 0 0    -18.897776    -75.044198    -75.044198    131.190621
-     2   1 1 0      0.172302     -1.465354     -1.465354      3.103011
-     2   1 0 1     -0.095533      5.316239      5.316239    -10.728011
-     2   0 2 0    -19.411281    -69.058101    -69.058101    118.704921
-     2   0 1 1     -0.103111      0.116173      0.116173     -0.335457
-     2   0 0 2    -20.711725    -16.682064    -16.682064     12.652404
-
-
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.443520  -1.227831   0.246318    0.001062  -0.001587  -0.001985
-   2 C      -0.005526   0.265267   0.129138    0.001297  -0.002816  -0.002299
-   3 H      -2.768876  -2.282786  -1.517429   -0.002122  -0.001496  -0.000525
-   4 H      -4.046551   0.030947   0.549487    0.003055  -0.000362  -0.000670
-   5 H      -2.377444  -2.619420   1.778366    0.000452   0.000263  -0.001454
-   6 C       2.333043  -1.307910  -0.181525    0.001061  -0.002756   0.001774
-   7 H       2.499039  -2.727613   1.331878    0.001634   0.003644   0.009942
-   8 H       4.059371  -0.172528  -0.186753    0.000741  -0.001699   0.000492
-   9 H       2.028797  -2.060397  -2.082641   -0.012878   0.017993  -0.000853
-  10 C       0.104289   2.768893   0.010000    0.001597  -0.003942  -0.006547
-  11 H      -1.571210   3.912417   0.212531    0.003228  -0.004808   0.002802
-  12 H       1.907883   3.725267  -0.177612    0.000875  -0.002434  -0.000675
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   2 energy=       -156.367608
- string: running bead                     3
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    462.0
-   Time prior to 1st pass:    462.0
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215280
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.935D+05 #integrals = 8.804D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1148074
-
- Grid integrated density:      31.999964302492
- Requested integration accuracy:   0.10E-05
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3470928304 -2.77D+02  3.97D-05  2.62D-06   462.5
- Grid integrated density:      31.999964307036
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     2   -156.3470933066 -4.76D-07  1.39D-05  1.99D-07   462.8
- Grid integrated density:      31.999964307681
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     3   -156.3470933074 -7.97D-10  6.68D-06  2.14D-07   463.1
- Grid integrated density:      31.999964307587
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     4   -156.3470933341 -2.67D-08  1.31D-06  6.20D-09   463.4
- Grid integrated density:      31.999964307554
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     5   -156.3470933348 -7.19D-10  4.02D-07  5.63D-10   463.7
- Grid integrated density:      31.999964307576
- Requested integration accuracy:   0.10E-05
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3470933349 -7.88D-11  6.58D-08  5.56D-12   464.0
- Grid integrated density:      31.999964307579
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     7   -156.3470933349 -2.84D-13  1.99D-08  3.69D-13   464.3
-
-
-         Total DFT energy =     -156.347093334885
-      One electron energy =     -447.210754644664
-           Coulomb energy =      194.883211018655
-    Exchange-Corr. energy =      -24.609606338338
- Nuclear repulsion energy =      120.590056629462
-
- Numeric. integr. density =       31.999964307579
-
-     Total iterative time =      2.4s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009382D+01
-              MO Center=  5.0D-02,  1.5D+00, -2.0D-02, r^2= 3.0D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985321  10 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.147298D-01
-              MO Center=  7.6D-02,  4.9D-02,  1.2D-02, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.343418   2 C  s                30      0.255194   6 C  s         
-     6      0.211018   1 C  s                45      0.181841  10 C  s         
-    11      0.168313   2 C  s                10     -0.163505   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.938410D-01
-              MO Center= -5.1D-01, -5.2D-01,  6.8D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.542357   1 C  s                30     -0.350798   6 C  s         
-     1     -0.176835   1 C  s                 2      0.167037   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.770425D-01
-              MO Center=  3.1D-01,  4.5D-01,  3.0D-03, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.415542  10 C  s                30      0.384324   6 C  s         
-    13     -0.200389   2 C  py               41     -0.172410  10 C  s         
-    40      0.164990  10 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.162769D-01
-              MO Center=  1.1D-01,  3.5D-01,  5.4D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.475150   2 C  s                45     -0.270402  10 C  s         
-    30     -0.225142   6 C  s                43     -0.198169  10 C  py        
-     6     -0.187093   1 C  s                27     -0.159716   6 C  px        
-     3      0.150803   1 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.584322D-01
-              MO Center=  3.0D-01, -1.8D-01,  1.4D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.199713   6 C  pz               42     -0.182586  10 C  px        
-    34      0.162502   7 H  s                33      0.150790   6 C  pz        
-
- Vector   10  Occ=2.000000D+00  E=-4.451577D-01
-              MO Center=  1.9D-03,  3.3D-01,  5.9D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.238001  10 C  py               13      0.227840   2 C  py        
-     3     -0.187198   1 C  px               27      0.179037   6 C  px        
-    17      0.163865   2 C  py               45     -0.160326  10 C  s         
-
- Vector   11  Occ=2.000000D+00  E=-4.392937D-01
-              MO Center= -4.4D-02, -3.1D-02, -1.2D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.206564  10 C  px               29      0.197310   6 C  pz        
-     4     -0.150053   1 C  py        
-
- Vector   12  Occ=2.000000D+00  E=-3.929592D-01
-              MO Center= -6.4D-01, -7.9D-01, -8.3D-02, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.321523   1 C  pz                9      0.256075   1 C  pz        
-    19     -0.216284   3 H  s                20     -0.201314   3 H  s         
-    29     -0.193062   6 C  pz               33     -0.162014   6 C  pz        
-
- Vector   13  Occ=2.000000D+00  E=-3.721505D-01
-              MO Center= -6.0D-01,  3.3D-02,  1.8D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.287538   1 C  py                8      0.227229   1 C  py        
-    42      0.197223  10 C  px               21      0.177775   4 H  s         
-    23     -0.167452   5 H  s                24     -0.165594   5 H  s         
-    22      0.162580   4 H  s                51      0.156130  12 H  s         
-    52      0.155986  12 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.520120D-01
-              MO Center=  5.7D-01, -3.4D-01,  6.6D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.222816   6 C  py                3      0.218891   1 C  px        
-    37      0.215832   8 H  s                36      0.201376   8 H  s         
-    13     -0.193646   2 C  py               32      0.183162   6 C  py        
-    27      0.173820   6 C  px                7      0.165293   1 C  px        
-    43      0.161415  10 C  py        
-
- Vector   15  Occ=2.000000D+00  E=-3.264989D-01
-              MO Center=  2.4D-01,  1.6D-01,  8.5D-03, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.265205   2 C  px               28      0.230801   6 C  py        
-    16      0.195525   2 C  px               32      0.182359   6 C  py        
-    27     -0.177715   6 C  px               50      0.174543  11 H  s         
-     3     -0.164626   1 C  px               42     -0.160021  10 C  px        
-    49      0.152761  11 H  s         
-
- Vector   16  Occ=2.000000D+00  E=-2.353409D-01
-              MO Center=  4.6D-02,  6.7D-01, -2.1D-02, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.374744  10 C  pz               44      0.346548  10 C  pz        
-    18      0.318493   2 C  pz               14      0.301469   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.792236D-02
-              MO Center= -6.5D-02,  5.7D-01, -1.1D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.646507   2 C  pz               48     -0.628587  10 C  pz        
-    20      0.412011   3 H  s                14      0.377811   2 C  pz        
-    44     -0.324931  10 C  pz               39      0.309748   9 H  s         
-    24     -0.160162   5 H  s                 6     -0.152087   1 C  s         
-     9      0.152054   1 C  pz        
-
- Vector   18  Occ=0.000000D+00  E= 1.104458D-01
-              MO Center=  2.9D-01, -6.5D-01, -1.2D-01, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.267154   6 C  s                 6      1.055117   1 C  s         
-    39     -0.855085   9 H  s                35     -0.733469   7 H  s         
-    24     -0.661229   5 H  s                20     -0.577928   3 H  s         
-    45      0.515260  10 C  s                37     -0.460481   8 H  s         
-    52     -0.435827  12 H  s                22     -0.430907   4 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.472023D-01
-              MO Center=  3.4D-01,  5.7D-02,  2.7D-02, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.934516   4 H  s                37      0.927840   8 H  s         
-    32     -0.653835   6 C  py               52      0.641160  12 H  s         
-    39     -0.633998   9 H  s                 6     -0.603703   1 C  s         
-    35     -0.568928   7 H  s                45     -0.521157  10 C  s         
-    31     -0.484241   6 C  px               47     -0.477295  10 C  py        
-
- Vector   20  Occ=0.000000D+00  E= 1.695832D-01
-              MO Center= -2.5D-01,  7.3D-01,  1.4D-01, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.026947  11 H  s                52     -0.893051  12 H  s         
-    22      0.848580   4 H  s                46      0.839531  10 C  px        
-     7      0.729970   1 C  px               37     -0.505838   8 H  s         
-    31      0.447012   6 C  px               35      0.416152   7 H  s         
-    24     -0.329382   5 H  s                16      0.304610   2 C  px        
-
- Vector   21  Occ=0.000000D+00  E= 1.792841D-01
-              MO Center= -2.1D-01, -1.0D+00,  8.0D-02, r^2= 4.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.506769   1 C  s                24     -1.364086   5 H  s         
-    30     -1.206109   6 C  s                39      0.979152   9 H  s         
-    37      0.700208   8 H  s                 8     -0.573991   1 C  py        
-    20     -0.559912   3 H  s                33      0.522559   6 C  pz        
-     9      0.295495   1 C  pz               16      0.214568   2 C  px        
-
- Vector   22  Occ=0.000000D+00  E= 1.833711D-01
-              MO Center= -1.3D-01, -4.5D-01, -1.7D-01, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.116746   1 C  s                20     -1.068732   3 H  s         
-    35      1.053885   7 H  s                33     -0.799719   6 C  pz        
-    45     -0.761226  10 C  s                 9     -0.621408   1 C  pz        
-    52      0.615670  12 H  s                39     -0.574088   9 H  s         
-    22     -0.570148   4 H  s                50      0.450377  11 H  s         
-
- Vector   23  Occ=0.000000D+00  E= 2.017419D-01
-              MO Center=  4.4D-01,  7.3D-01,  1.6D-01, r^2= 5.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.644749  10 C  s                30     -1.168497   6 C  s         
-    50     -1.009761  11 H  s                52     -0.945063  12 H  s         
-    37      0.884201   8 H  s                35      0.635102   7 H  s         
-    33     -0.497163   6 C  pz               17     -0.465750   2 C  py        
-     6     -0.453202   1 C  s                24      0.435810   5 H  s         
-
- Vector   24  Occ=0.000000D+00  E= 2.110156D-01
-              MO Center= -4.7D-01, -9.5D-01, -1.9D-01, r^2= 4.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.261481   3 H  s                 9      1.081405   1 C  pz        
-    39     -0.822711   9 H  s                35      0.804973   7 H  s         
-    24     -0.781862   5 H  s                33     -0.749049   6 C  pz        
-    22     -0.569252   4 H  s                15      0.501272   2 C  s         
-    30     -0.491626   6 C  s                37      0.378080   8 H  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.357247D-01
-              MO Center= -2.1D-01,  2.5D-01,  2.3D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.075981   4 H  s                50     -0.944138  11 H  s         
-    37     -0.865313   8 H  s                 8     -0.857060   1 C  py        
-    32      0.852744   6 C  py               24     -0.719800   5 H  s         
-    30      0.711173   6 C  s                35      0.684095   7 H  s         
-    46     -0.636682  10 C  px               52      0.615600  12 H  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.601789D-01
-              MO Center= -1.7D-01, -3.3D-01,  2.1D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.867242   2 C  s                 6     -1.135856   1 C  s         
-    31      1.103695   6 C  px               30     -1.048757   6 C  s         
-     7     -0.982714   1 C  px               45     -0.723520  10 C  s         
-    17     -0.709952   2 C  py                8     -0.648216   1 C  py        
-    39      0.386574   9 H  s                37     -0.368747   8 H  s         
-
- Vector   27  Occ=0.000000D+00  E= 3.422138D-01
-              MO Center=  1.7D-01,  2.6D-01,  2.2D-03, r^2= 4.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.339328   2 C  px               46     -1.494984  10 C  px        
-    30     -1.327358   6 C  s                52      1.191762  12 H  s         
-     6      1.125292   1 C  s                50     -1.085340  11 H  s         
-    31      1.021467   6 C  px                7      0.919385   1 C  px        
-     8      0.895807   1 C  py               32     -0.889612   6 C  py        
-
- Vector   28  Occ=0.000000D+00  E= 4.255081D-01
-              MO Center=  5.7D-02,  1.2D+00, -1.9D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.087548   2 C  py               45     -2.972663  10 C  s         
-    47      2.813074  10 C  py               15      2.352741   2 C  s         
-    31     -0.863211   6 C  px                7      0.837705   1 C  px        
-    37      0.629522   8 H  s                22      0.542900   4 H  s         
-     6      0.483409   1 C  s                52     -0.411388  12 H  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.499409D-01
-              MO Center= -4.3D-02, -6.1D-01,  4.1D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.684281   6 C  px                8      0.560268   1 C  py        
-    27     -0.473460   6 C  px                7     -0.454231   1 C  px        
-     3      0.429804   1 C  px               15      0.362043   2 C  s         
-    21     -0.359049   4 H  s                36     -0.344123   8 H  s         
-     4     -0.311033   1 C  py               43      0.312025  10 C  py        
-
-
- center of mass
- --------------
- x =  -0.01639175 y =   0.08814998 z =   0.07103369
-
- moments of inertia (a.u.)
- ------------------
-         195.299794045598          -8.841316486830          14.834775303219
-          -8.841316486830         211.120610748576           4.834954624113
-          14.834775303219           4.834954624113         379.042741259976
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.045267      0.322143      0.322143     -0.689554
-     1   0 1 0     -0.188665     -0.899791     -0.899791      1.610916
-     1   0 0 1     -0.035637     -0.994717     -0.994717      1.953798
-
-     2   2 0 0    -18.985979    -74.058270    -74.058270    129.130560
-     2   1 1 0      0.344078     -2.911294     -2.911294      6.166666
-     2   1 0 1      0.076366      4.670273      4.670273     -9.264181
-     2   0 2 0    -19.750471    -68.083470    -68.083470    116.416469
-     2   0 1 1     -0.330929      1.403780      1.403780     -3.138488
-     2   0 0 2    -20.640215    -16.835063    -16.835063     13.029911
-
-
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.430584  -1.256268   0.264552    0.002095  -0.003257  -0.004180
-   2 C      -0.022885   0.284869   0.234051    0.004005  -0.006986  -0.009586
-   3 H      -2.799514  -2.165647  -1.573996   -0.003686  -0.002605  -0.000994
-   4 H      -4.018930  -0.028539   0.698162    0.006403  -0.000433  -0.001300
-   5 H      -2.327792  -2.771890   1.667403    0.000510   0.000160  -0.002393
-   6 C       2.321407  -1.241027  -0.121700    0.003164  -0.005806   0.005436
-   7 H       2.459772  -2.780208   1.302977    0.003541   0.003983   0.024072
-   8 H       4.055050  -0.121536   0.025866    0.002530  -0.002308   0.002046
-   9 H       1.810811  -1.467129  -2.153802   -0.030194   0.037216  -0.004562
-  10 C       0.094431   2.769854  -0.038716    0.002912  -0.007177  -0.013697
-  11 H      -1.560781   3.914672   0.202819    0.006708  -0.008879   0.006247
-  12 H       1.917611   3.686626  -0.244756    0.002011  -0.003909  -0.001089
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   3 energy=       -156.347093
- string: running bead                     4
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    465.0
-   Time prior to 1st pass:    465.0
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215280
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.948D+05 #integrals = 8.843D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1148074
-
- Grid integrated density:      32.000039093948
- Requested integration accuracy:   0.10E-05
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2908289869 -2.77D+02  5.83D-05  5.82D-06   465.8
- Grid integrated density:      32.000039087762
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     2   -156.2908302072 -1.22D-06  2.46D-05  5.07D-07   466.2
- Grid integrated density:      32.000039088445
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     3   -156.2908301973  9.91D-09  1.28D-05  6.27D-07   466.5
- Grid integrated density:      32.000039088507
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     4   -156.2908302782 -8.09D-08  2.78D-06  2.45D-08   466.8
- Grid integrated density:      32.000039088404
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     5   -156.2908302811 -2.89D-09  1.07D-06  3.30D-09   467.0
- Grid integrated density:      32.000039088430
- Requested integration accuracy:   0.10E-05
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2908302815 -4.48D-10  2.24D-07  8.44D-11   467.3
- Grid integrated density:      32.000039088454
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     7   -156.2908302816 -1.43D-11  9.52D-08  5.57D-12   467.6
-
-
-         Total DFT energy =     -156.290830281552
-      One electron energy =     -447.362057367872
-           Coulomb energy =      194.913679073119
-    Exchange-Corr. energy =      -24.564973127090
- Nuclear repulsion energy =      120.722521140291
-
- Numeric. integr. density =       32.000039088454
-
-     Total iterative time =      2.6s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.008790D+01
-              MO Center=  4.0D-02,  1.5D+00, -7.7D-02, r^2= 2.9D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985460  10 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.260031D-01
-              MO Center=  1.1D-01,  4.8D-02, -1.3D-02, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.381585   2 C  s                30      0.238946   6 C  s         
-     6      0.191218   1 C  s                10     -0.167300   2 C  s         
-    11      0.165323   2 C  s                45      0.158526  10 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.974439D-01
-              MO Center= -6.8D-01, -4.8D-01,  9.1D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.562483   1 C  s                30     -0.279940   6 C  s         
-     1     -0.183995   1 C  s                 2      0.174081   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.718024D-01
-              MO Center=  3.7D-01,  4.9D-01,  2.1D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.415936  10 C  s                30      0.401176   6 C  s         
-    13     -0.201976   2 C  py               41     -0.169688  10 C  s         
-    40      0.163706  10 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.211400D-01
-              MO Center=  3.3D-01,  1.5D-01,  8.0D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468986   2 C  s                30     -0.275680   6 C  s         
-    45     -0.266950  10 C  s                 6     -0.180494   1 C  s         
-    27     -0.177061   6 C  px               43     -0.166850  10 C  py        
-
- Vector    9  Occ=2.000000D+00  E=-4.691798D-01
-              MO Center=  1.4D-01, -1.6D-01, -1.2D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.172389  10 C  px               29     -0.170253   6 C  pz        
-    12      0.157521   2 C  px        
-
- Vector   10  Occ=2.000000D+00  E=-4.465490D-01
-              MO Center= -3.1D-02,  2.5D-01,  9.7D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.228014  10 C  py               13      0.221673   2 C  py        
-    27      0.186481   6 C  px               45     -0.186353  10 C  s         
-     3     -0.176600   1 C  px               17      0.173939   2 C  py        
-
- Vector   11  Occ=2.000000D+00  E=-4.299384D-01
-              MO Center= -3.9D-01,  4.2D-02,  2.0D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.222049   1 C  pz               42      0.198394  10 C  px        
-     9      0.171373   1 C  pz               23      0.156839   5 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.912622D-01
-              MO Center= -5.6D-01, -4.0D-01, -9.5D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.263320   1 C  pz                9      0.212485   1 C  pz        
-    19     -0.195786   3 H  s                20     -0.182814   3 H  s         
-    29     -0.170484   6 C  pz               43      0.153886  10 C  py        
-
- Vector   13  Occ=2.000000D+00  E=-3.732838D-01
-              MO Center= -3.8D-01,  8.9D-02,  1.8D-01, r^2= 3.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.259771   1 C  py               42      0.220366  10 C  px        
-     8      0.206503   1 C  py               23     -0.176615   5 H  s         
-    24     -0.172076   5 H  s                51      0.164772  12 H  s         
-    52      0.160629  12 H  s                46      0.156028  10 C  px        
-    21      0.153755   4 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.520280D-01
-              MO Center=  3.3D-01, -2.1D-01,  9.8D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.251267   1 C  px               37      0.208090   8 H  s         
-     7      0.195389   1 C  px               27      0.195495   6 C  px        
-    12     -0.188393   2 C  px               36      0.185329   8 H  s         
-    28      0.162226   6 C  py               13     -0.160611   2 C  py        
-    31      0.152768   6 C  px        
-
- Vector   15  Occ=2.000000D+00  E=-3.238101D-01
-              MO Center=  3.1D-01, -3.6D-02, -2.9D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.236622   6 C  py               12      0.223760   2 C  px        
-    32      0.185224   6 C  py               16      0.174758   2 C  px        
-    39     -0.174579   9 H  s         
-
- Vector   16  Occ=2.000000D+00  E=-2.130433D-01
-              MO Center=  2.3D-01,  5.9D-01, -1.3D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.382337  10 C  pz               44      0.339453  10 C  pz        
-    18      0.297426   2 C  pz               14      0.252630   2 C  pz        
-    33     -0.216676   6 C  pz               39      0.194808   9 H  s         
-    29     -0.189705   6 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.461243D-02
-              MO Center= -8.1D-02,  5.2D-01, -1.0D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.690679   2 C  pz               48     -0.591362  10 C  pz        
-    20      0.449444   3 H  s                39      0.393910   9 H  s         
-    14      0.383414   2 C  pz               44     -0.297875  10 C  pz        
-    45      0.184732  10 C  s                 6     -0.180549   1 C  s         
-     9      0.164259   1 C  pz        
-
- Vector   18  Occ=0.000000D+00  E= 6.510760D-02
-              MO Center=  8.1D-01, -6.4D-01, -5.5D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    39     -1.091169   9 H  s                30      1.034428   6 C  s         
-    35     -0.559375   7 H  s                33     -0.480584   6 C  pz        
-     6      0.402175   1 C  s                32     -0.313646   6 C  py        
-    24     -0.308470   5 H  s                20     -0.280676   3 H  s         
-    15      0.250042   2 C  s                45      0.250487  10 C  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.352982D-01
-              MO Center= -1.1D-01,  2.0D-01,  1.1D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.335511   1 C  s                22     -0.953264   4 H  s         
-    37     -0.874572   8 H  s                52     -0.722776  12 H  s         
-    45      0.633574  10 C  s                24     -0.556595   5 H  s         
-    31      0.521841   6 C  px               47      0.504384  10 C  py        
-    50     -0.459624  11 H  s                20     -0.412797   3 H  s         
-
- Vector   20  Occ=0.000000D+00  E= 1.633049D-01
-              MO Center=  5.1D-01, -7.6D-01,  2.9D-01, r^2= 4.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.114107   7 H  s                24      0.918456   5 H  s         
-    37     -0.776847   8 H  s                32      0.733961   6 C  py        
-    33     -0.715990   6 C  pz                8      0.629237   1 C  py        
-    39     -0.612499   9 H  s                50      0.404805  11 H  s         
-    52     -0.317162  12 H  s                 9     -0.311299   1 C  pz        
-
- Vector   21  Occ=0.000000D+00  E= 1.691020D-01
-              MO Center= -7.2D-01,  3.3D-01,  2.5D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.999280   4 H  s                50      0.867736  11 H  s         
-    24     -0.853841   5 H  s                52     -0.830137  12 H  s         
-     7      0.793557   1 C  px               46      0.738090  10 C  px        
-     8     -0.489834   1 C  py               31      0.345626   6 C  px        
-    16      0.293015   2 C  px               30     -0.279047   6 C  s         
-
- Vector   22  Occ=0.000000D+00  E= 1.796205D-01
-              MO Center= -3.1D-01, -6.2D-01, -6.2D-02, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.696678   1 C  s                20     -1.154308   3 H  s         
-    30     -0.897921   6 C  s                35      0.850402   7 H  s         
-    24     -0.704924   5 H  s                37      0.570444   8 H  s         
-    45     -0.551636  10 C  s                52      0.512945  12 H  s         
-    22     -0.446967   4 H  s                33     -0.448232   6 C  pz        
-
- Vector   23  Occ=0.000000D+00  E= 2.009176D-01
-              MO Center=  7.7D-01,  6.1D-01,  1.2D-01, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.502511   6 C  s                45     -1.470385  10 C  s         
-    37     -1.023914   8 H  s                50      0.959885  11 H  s         
-    52      0.917552  12 H  s                35     -0.764488   7 H  s         
-    15     -0.489985   2 C  s                33      0.473750   6 C  pz        
-    17      0.450265   2 C  py               47     -0.421866  10 C  py        
-
- Vector   24  Occ=0.000000D+00  E= 2.089697D-01
-              MO Center= -1.1D+00, -4.4D-01, -1.4D-01, r^2= 4.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.321158   3 H  s                 9      1.205740   1 C  pz        
-    45     -0.944052  10 C  s                22     -0.830848   4 H  s         
-    24     -0.817515   5 H  s                50      0.520297  11 H  s         
-    15      0.473523   2 C  s                52      0.445290  12 H  s         
-    18     -0.410536   2 C  pz               39     -0.403693   9 H  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.392010D-01
-              MO Center= -1.7D-01,  3.1D-01,  2.4D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.049387  11 H  s                22     -0.953757   4 H  s         
-    32     -0.854444   6 C  py                8      0.814264   1 C  py        
-    37      0.807199   8 H  s                24      0.783565   5 H  s         
-    35     -0.735329   7 H  s                46      0.715728  10 C  px        
-    52     -0.675168  12 H  s                30     -0.619309   6 C  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.563405D-01
-              MO Center= -3.0D-01, -3.2D-01,  1.1D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.855008   2 C  s                 6     -1.229446   1 C  s         
-    31      1.035381   6 C  px                7     -1.013677   1 C  px        
-    30     -0.859793   6 C  s                45     -0.718654  10 C  s         
-    17     -0.704962   2 C  py                8     -0.686379   1 C  py        
-    37     -0.381372   8 H  s                50      0.362514  11 H  s         
-
- Vector   27  Occ=0.000000D+00  E= 3.441626D-01
-              MO Center=  2.7D-01,  2.6D-01, -4.1D-03, r^2= 4.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.343044   2 C  px               46     -1.452277  10 C  px        
-    30     -1.438598   6 C  s                52      1.170153  12 H  s         
-    31      1.129181   6 C  px                6      1.054398   1 C  s         
-    50     -1.034961  11 H  s                32     -0.966061   6 C  py        
-     8      0.866273   1 C  py                7      0.839771   1 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.156748D-01
-              MO Center=  6.1D-02,  1.2D+00, -5.7D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.025869   2 C  py               45     -2.900948  10 C  s         
-    47      2.692967  10 C  py               15      2.218722   2 C  s         
-    31     -0.902010   6 C  px                7      0.803677   1 C  px        
-    37      0.646369   8 H  s                22      0.487351   4 H  s         
-     6      0.465848   1 C  s                30      0.423226   6 C  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.485399D-01
-              MO Center= -1.0D-01, -5.5D-01,  4.8D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.648660   6 C  px                8      0.588955   1 C  py        
-    27     -0.477128   6 C  px                7     -0.414000   1 C  px        
-     3      0.411104   1 C  px               21     -0.363116   4 H  s         
-    43      0.336729  10 C  py                4     -0.324466   1 C  py        
-    36     -0.313343   8 H  s                23      0.303101   5 H  s         
-
-
- center of mass
- --------------
- x =  -0.02274094 y =   0.10520767 z =   0.06530559
-
- moments of inertia (a.u.)
- ------------------
-         194.046971246513         -11.687827912320          11.834236535868
-         -11.687827912320         210.448651829561          11.628173191567
-          11.834236535868          11.628173191567         375.832452688813
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.093860      0.472683      0.472683     -1.039225
-     1   0 1 0     -0.214311     -1.302175     -1.302175      2.390040
-     1   0 0 1      0.017274     -0.883842     -0.883842      1.784958
-
-     2   2 0 0    -19.142938    -73.458558    -73.458558    127.774178
-     2   1 1 0      0.534501     -3.946941     -3.946941      8.428383
-     2   1 0 1      0.315207      3.789922      3.789922     -7.264638
-     2   0 2 0    -20.222154    -67.583787    -67.583787    114.945421
-     2   0 1 1     -0.611026      3.418232      3.418232     -7.447489
-     2   0 0 2    -20.756002    -17.163606    -17.163606     13.571210
-
-
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.422836  -1.278242   0.269162    0.002563  -0.004520  -0.004893
-   2 C      -0.024436   0.287047   0.233391    0.013414  -0.019167  -0.025945
-   3 H      -2.874914  -2.049016  -1.610225   -0.003274  -0.001973  -0.000756
-   4 H      -3.977064  -0.074737   0.855799    0.007460  -0.000390  -0.001502
-   5 H      -2.272571  -2.889703   1.556870   -0.000509  -0.000864  -0.002237
-   6 C       2.332519  -1.195374  -0.044187    0.010827  -0.010124   0.037013
-   7 H       2.441767  -2.827422   1.313802    0.005439   0.000224   0.034974
-   8 H       4.061551  -0.077415   0.168174    0.004721  -0.001639   0.002933
-   9 H       1.448657  -0.789872  -2.238205   -0.057717   0.061198  -0.026850
-  10 C       0.076528   2.772735  -0.145539    0.003886  -0.006957  -0.021574
-  11 H      -1.550877   3.912534   0.203244    0.010264  -0.010973   0.009769
-  12 H       1.913579   3.668676  -0.341464    0.002927  -0.004814  -0.000933
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   4 energy=       -156.290830
- string: running bead                     5
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    468.3
-   Time prior to 1st pass:    468.3
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215280
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.949D+05 #integrals = 8.830D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1148074
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2123688066 -2.76D+02  5.28D-05  2.81D-06   469.0
- d= 0,ls=0.0,diis     2   -156.2123694799 -6.73D-07  1.39D-05  6.93D-08   469.3
- d= 0,ls=0.0,diis     3   -156.2123694823 -2.38D-09  8.88D-06  9.82D-08   469.6
- d= 0,ls=0.0,diis     4   -156.2123694926 -1.03D-08  3.96D-06  3.75D-08   469.9
- d= 0,ls=0.0,diis     5   -156.2123694980 -5.45D-09  9.07D-07  1.78D-09   470.2
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2123694983 -2.76D-10  2.47D-07  7.05D-11   470.5
- d= 0,ls=0.0,diis     7   -156.2123694983 -1.27D-11  1.20D-07  6.42D-12   470.8
-
-
-         Total DFT energy =     -156.212369498305
-      One electron energy =     -446.227587519107
-           Coulomb energy =      194.296380589545
-    Exchange-Corr. energy =      -24.523642691810
- Nuclear repulsion energy =      120.242480123066
-
- Numeric. integr. density =       31.999996243861
-
-     Total iterative time =      2.5s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.008684D+01
-              MO Center=  3.2D-02,  1.5D+00, -1.5D-01, r^2= 2.9D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985565  10 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.367030D-01
-              MO Center=  8.8D-02,  5.6D-02, -6.4D-02, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.451009   2 C  s                 6      0.189102   1 C  s         
-    10     -0.174922   2 C  s                30      0.173224   6 C  s         
-    11      0.165852   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-7.018345D-01
-              MO Center= -7.6D-01, -4.4D-01,  8.4D-02, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.564352   1 C  s                30     -0.205342   6 C  s         
-     1     -0.186302   1 C  s                 2      0.177032   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.644640D-01
-              MO Center=  4.4D-01,  4.2D-01,  4.9D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.400682   6 C  s                45     -0.401362  10 C  s         
-    13     -0.199789   2 C  py               41     -0.160658  10 C  s         
-    40      0.156674  10 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.321300D-01
-              MO Center=  4.2D-01,  1.2D-01,  7.3D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468614   2 C  s                30     -0.324592   6 C  s         
-    45     -0.293691  10 C  s                 6     -0.168175   1 C  s         
-    27     -0.154853   6 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.744634D-01
-              MO Center= -9.8D-02, -1.1D-01, -2.3D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.173350   2 C  px               42      0.167688  10 C  px        
-     3     -0.156345   1 C  px               16      0.155233   2 C  px        
-
- Vector   10  Occ=2.000000D+00  E=-4.479724D-01
-              MO Center= -7.0D-02,  1.6D-01,  1.1D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.202514   2 C  py               43     -0.200620  10 C  py        
-    45     -0.193315  10 C  s                27      0.191901   6 C  px        
-     4      0.190646   1 C  py               17      0.170071   2 C  py        
-
- Vector   11  Occ=2.000000D+00  E=-4.314484D-01
-              MO Center= -6.5D-01, -2.8D-01,  2.7D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.290533   1 C  pz                9      0.225491   1 C  pz        
-    19     -0.159906   3 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.812343D-01
-              MO Center= -4.7D-01,  8.0D-02,  5.3D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.241133  10 C  py               13      0.229354   2 C  py        
-     4     -0.194799   1 C  py               21     -0.168534   4 H  s         
-    22     -0.167691   4 H  s                 8     -0.158178   1 C  py        
-    17      0.152097   2 C  py        
-
- Vector   13  Occ=2.000000D+00  E=-3.744504D-01
-              MO Center=  9.9D-02,  1.2D-01,  1.5D-01, r^2= 4.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.233701  10 C  px                4      0.180345   1 C  py        
-    28     -0.168790   6 C  py               46      0.166757  10 C  px        
-
- Vector   14  Occ=2.000000D+00  E=-3.570026D-01
-              MO Center=  1.8D-01,  3.1D-03,  5.9D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.210132   1 C  px                7      0.163559   1 C  px        
-    37      0.160548   8 H  s                12     -0.157556   2 C  px        
-    52      0.156380  12 H  s                28      0.155480   6 C  py        
-    42      0.155177  10 C  px        
-
- Vector   15  Occ=2.000000D+00  E=-3.416079D-01
-              MO Center=  5.6D-02, -6.6D-02, -1.1D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.223843   2 C  px               39     -0.201249   9 H  s         
-    14      0.180527   2 C  pz               27     -0.175812   6 C  px        
-    16      0.164218   2 C  px               28      0.163961   6 C  py        
-     5     -0.162478   1 C  pz               18      0.159559   2 C  pz        
-    20      0.156220   3 H  s         
-
- Vector   16  Occ=2.000000D+00  E=-1.662670D-01
-              MO Center=  5.5D-01,  4.3D-01, -1.9D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.439136  10 C  pz               33     -0.390786   6 C  pz        
-    44      0.338952  10 C  pz               29     -0.275927   6 C  pz        
-    39      0.174528   9 H  s                18      0.171911   2 C  pz        
-    32     -0.156856   6 C  py               28     -0.151119   6 C  py        
-
- Vector   17  Occ=0.000000D+00  E=-1.822027D-02
-              MO Center=  7.0D-01, -9.3D-02, -5.9D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.825434   9 H  s                30     -0.544442   6 C  s         
-    33      0.466303   6 C  pz               48      0.311983  10 C  pz        
-    29      0.285795   6 C  pz               45     -0.270580  10 C  s         
-    38      0.244120   9 H  s                35      0.219516   7 H  s         
-    44      0.208608  10 C  pz                6     -0.151918   1 C  s         
-
- Vector   18  Occ=0.000000D+00  E= 3.372728D-02
-              MO Center= -2.5D-02,  2.3D-01, -4.1D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.792698   2 C  pz               39      0.754803   9 H  s         
-    20      0.500775   3 H  s                48     -0.427617  10 C  pz        
-    14      0.401390   2 C  pz               15     -0.368043   2 C  s         
-    44     -0.200414  10 C  pz                6     -0.193008   1 C  s         
-     9      0.181100   1 C  pz               45      0.166646  10 C  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.286561D-01
-              MO Center= -3.4D-01, -1.6D-01,  2.8D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.437830   1 C  s                24     -0.865649   5 H  s         
-    22     -0.853074   4 H  s                37     -0.684326   8 H  s         
-    52     -0.647154  12 H  s                30      0.609681   6 C  s         
-    45      0.592055  10 C  s                20     -0.481631   3 H  s         
-    35     -0.474734   7 H  s                31      0.472237   6 C  px        
-
- Vector   20  Occ=0.000000D+00  E= 1.615490D-01
-              MO Center= -3.8D-01, -7.9D-01,  5.0D-01, r^2= 4.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.079464   5 H  s                22     -0.975583   4 H  s         
-     8      0.931647   1 C  py               35      0.917299   7 H  s         
-    32      0.687634   6 C  py               37     -0.650876   8 H  s         
-    33     -0.380175   6 C  pz                7     -0.269154   1 C  px        
-     4      0.255455   1 C  py               47      0.236745  10 C  py        
-
- Vector   21  Occ=0.000000D+00  E= 1.664861D-01
-              MO Center= -9.6D-02,  4.4D-01,  1.8D-01, r^2= 5.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.928610  11 H  s                52     -0.846763  12 H  s         
-     7      0.812555   1 C  px               46      0.747703  10 C  px        
-    22      0.660271   4 H  s                35      0.640554   7 H  s         
-    37     -0.549912   8 H  s                15     -0.434209   2 C  s         
-    24     -0.431754   5 H  s                16      0.412327   2 C  px        
-
- Vector   22  Occ=0.000000D+00  E= 1.783584D-01
-              MO Center= -3.1D-01, -4.1D-01, -1.5D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.779498   1 C  s                20     -1.176293   3 H  s         
-    30     -0.873476   6 C  s                37      0.672439   8 H  s         
-    35      0.664472   7 H  s                45     -0.637415  10 C  s         
-    24     -0.628812   5 H  s                52      0.606377  12 H  s         
-    22     -0.499915   4 H  s                15     -0.495779   2 C  s         
-
- Vector   23  Occ=0.000000D+00  E= 2.026107D-01
-              MO Center=  3.0D-01, -3.7D-01,  8.4D-02, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.650604   6 C  s                20     -0.926684   3 H  s         
-    37     -0.918986   8 H  s                35     -0.890665   7 H  s         
-     9     -0.811239   1 C  pz               45     -0.761197  10 C  s         
-    15     -0.736915   2 C  s                50      0.569958  11 H  s         
-    24      0.525386   5 H  s                52      0.493876  12 H  s         
-
- Vector   24  Occ=0.000000D+00  E= 2.074149D-01
-              MO Center= -6.0D-01,  5.4D-01, -5.1D-02, r^2= 5.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.621698  10 C  s                20     -0.992649   3 H  s         
-    50     -0.955369  11 H  s                 9     -0.919698   1 C  pz        
-    52     -0.872425  12 H  s                22      0.743894   4 H  s         
-    24      0.564448   5 H  s                30     -0.481456   6 C  s         
-    18      0.367293   2 C  pz               37      0.367063   8 H  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.461070D-01
-              MO Center= -2.4D-01, -2.8D-01,  1.9D-01, r^2= 4.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.710815   2 C  s                 6     -1.151538   1 C  s         
-     7     -0.912946   1 C  px               31      0.912435   6 C  px        
-    45     -0.867467  10 C  s                 8     -0.724278   1 C  py        
-    30     -0.688559   6 C  s                35      0.561637   7 H  s         
-    37     -0.536028   8 H  s                17     -0.447663   2 C  py        
-
- Vector   26  Occ=0.000000D+00  E= 2.479587D-01
-              MO Center=  1.9D-01,  4.3D-01,  2.4D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.111795  11 H  s                46      0.903842  10 C  px        
-    52     -0.902575  12 H  s                37      0.890292   8 H  s         
-    32     -0.882697   6 C  py               35     -0.812587   7 H  s         
-    24      0.772538   5 H  s                22     -0.705501   4 H  s         
-     8      0.568728   1 C  py               15      0.563450   2 C  s         
-
- Vector   27  Occ=0.000000D+00  E= 3.531141D-01
-              MO Center=  3.7D-01,  1.5D-01,  5.5D-02, r^2= 4.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.355786   2 C  px               30     -1.436232   6 C  s         
-    15      1.312877   2 C  s                46     -1.299983  10 C  px        
-    32     -1.232821   6 C  py               31      1.068898   6 C  px        
-    52      0.974762  12 H  s                50     -0.961511  11 H  s         
-     6      0.947111   1 C  s                 7      0.860808   1 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.070639D-01
-              MO Center=  1.6D-01,  9.2D-01, -7.0D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.820775   2 C  py               47      2.364502  10 C  py        
-    45     -2.351086  10 C  s                15      1.423909   2 C  s         
-    31     -1.264643   6 C  px               37      0.784129   8 H  s         
-    30      0.773098   6 C  s                 7      0.692653   1 C  px        
-    52     -0.543561  12 H  s                 8     -0.523912   1 C  py        
-
- Vector   29  Occ=0.000000D+00  E= 6.473023D-01
-              MO Center= -2.4D-01, -3.8D-01,  5.8D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.575803   1 C  py               31      0.518508   6 C  px        
-     7     -0.461906   1 C  px               27     -0.443077   6 C  px        
-    43      0.391547  10 C  py                3      0.383262   1 C  px        
-    21     -0.381570   4 H  s                47     -0.377448  10 C  py        
-     4     -0.361391   1 C  py               23      0.313591   5 H  s         
-
-
- center of mass
- --------------
- x =  -0.01291412 y =   0.10595688 z =   0.04595154
-
- moments of inertia (a.u.)
- ------------------
-         195.968737726820         -11.485875563470           5.118674583602
-         -11.485875563470         213.997289675471          21.698715813781
-           5.118674583602          21.698715813781         378.774324178791
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.251134      0.370651      0.370651     -0.992435
-     1   0 1 0     -0.256453     -1.493227     -1.493227      2.730001
-     1   0 0 1     -0.012598     -0.630361     -0.630361      1.248124
-
-     2   2 0 0    -19.499465    -73.975136    -73.975136    128.450807
-     2   1 1 0      0.878454     -3.972271     -3.972271      8.822995
-     2   1 0 1      0.108407      1.734309      1.734309     -3.360210
-     2   0 2 0    -20.874173    -67.981751    -67.981751    115.089328
-     2   0 1 1     -0.456784      6.498379      6.498379    -13.453543
-     2   0 0 2    -20.614300    -17.544170    -17.544170     14.474040
-
-
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.426749  -1.281274   0.266505    0.001583  -0.002529  -0.000944
-   2 C       0.027404   0.225626   0.094781    0.010828  -0.019790  -0.004436
-   3 H      -2.959964  -1.968733  -1.611298    0.000879   0.000955  -0.000367
-   4 H      -3.942282  -0.075058   0.960542    0.002737  -0.001276  -0.001231
-   5 H      -2.248760  -2.928857   1.502193   -0.002076  -0.001300  -0.001662
-   6 C       2.385288  -1.199605   0.153145   -0.001864   0.000302   0.024541
-   7 H       2.444163  -2.869967   1.377880    0.002825   0.005564   0.020804
-   8 H       4.076940  -0.047175   0.215265   -0.001090  -0.000519  -0.000088
-   9 H       1.000688  -0.184414  -2.324937   -0.029895   0.039394  -0.028564
-  10 C       0.060453   2.790920  -0.292987    0.003621  -0.007194  -0.018915
-  11 H      -1.542900   3.908970   0.210109    0.010935  -0.007692   0.011254
-  12 H       1.901300   3.681232  -0.410300    0.001517  -0.005917  -0.000392
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   5 energy=       -156.212369
- string: running bead                     6
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    471.4
-   Time prior to 1st pass:    471.4
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215280
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.949D+05 #integrals = 8.844D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1148074
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2119099650 -2.76D+02  4.19D-05  2.40D-06   472.0
- d= 0,ls=0.0,diis     2   -156.2119104871 -5.22D-07  8.63D-06  4.86D-08   472.3
- d= 0,ls=0.0,diis     3   -156.2119104928 -5.77D-09  4.81D-06  3.41D-08   472.6
- d= 0,ls=0.0,diis     4   -156.2119104957 -2.88D-09  2.65D-06  1.23D-08   472.9
- d= 0,ls=0.0,diis     5   -156.2119104976 -1.85D-09  6.08D-07  1.43D-09   473.2
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2119104977 -1.95D-10  1.30D-07  3.62D-11   473.5
- d= 0,ls=0.0,diis     7   -156.2119104978 -6.42D-12  1.17D-07  4.76D-12   473.8
-
-
-         Total DFT energy =     -156.211910497753
-      One electron energy =     -446.216573143391
-           Coulomb energy =      194.290538903967
-    Exchange-Corr. energy =      -24.523527681544
- Nuclear repulsion energy =      120.237651423215
-
- Numeric. integr. density =       31.999993739954
-
-     Total iterative time =      2.4s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.008700D+01
-              MO Center=  1.3D+00, -6.2D-01,  2.1D-01, r^2= 2.9D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985566   6 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.368065D-01
-              MO Center=  6.0D-02,  1.0D-01, -7.4D-02, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.451705   2 C  s                 6      0.189177   1 C  s         
-    10     -0.174999   2 C  s                45      0.172366  10 C  s         
-    11      0.165875   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-7.018742D-01
-              MO Center= -8.1D-01, -3.6D-01,  7.0D-02, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.564346   1 C  s                45     -0.204130  10 C  s         
-     1     -0.186328   1 C  s                 2      0.177069   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.643876D-01
-              MO Center=  5.3D-01,  2.7D-01,  7.4D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.401127   6 C  s                45     -0.400798  10 C  s         
-    13     -0.175140   2 C  py               26      0.160473   6 C  s         
-    25     -0.156513   6 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.322281D-01
-              MO Center=  2.7D-01,  3.9D-01,  2.5D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468605   2 C  s                45     -0.325000  10 C  s         
-    30     -0.294110   6 C  s                43     -0.178727  10 C  py        
-     6     -0.168007   1 C  s         
-
- Vector    9  Occ=2.000000D+00  E=-4.745093D-01
-              MO Center= -1.8D-01,  2.8D-02, -4.8D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.184072   1 C  px               42     -0.155585  10 C  px        
-
- Vector   10  Occ=2.000000D+00  E=-4.479779D-01
-              MO Center=  4.5D-02, -3.7D-02,  1.4D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.216325   1 C  py               27      0.204990   6 C  px        
-    30      0.193088   6 C  s                13      0.155136   2 C  py        
-    42     -0.154458  10 C  px                8      0.152684   1 C  py        
-
- Vector   11  Occ=2.000000D+00  E=-4.315118D-01
-              MO Center= -6.1D-01, -3.5D-01,  4.0D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.271047   1 C  pz                9      0.211092   1 C  pz        
-    28      0.168236   6 C  py               19     -0.159726   3 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.810847D-01
-              MO Center= -2.3D-01, -3.6D-01,  1.3D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28     -0.178204   6 C  py                5      0.175452   1 C  pz        
-    27      0.172280   6 C  px               23      0.169896   5 H  s         
-    24      0.168961   5 H  s                43     -0.163791  10 C  py        
-    12     -0.161329   2 C  px               13      0.151260   2 C  py        
-
- Vector   13  Occ=2.000000D+00  E=-3.744243D-01
-              MO Center=  1.0D-01,  1.5D-01,  1.5D-01, r^2= 4.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.230389  10 C  px                4      0.202681   1 C  py        
-    28     -0.194719   6 C  py               46      0.169552  10 C  px        
-     8      0.163022   1 C  py        
-
- Vector   14  Occ=2.000000D+00  E=-3.571044D-01
-              MO Center=  4.1D-02,  2.4D-01,  1.7D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.225521   1 C  px               12     -0.223511   2 C  px        
-    42      0.194075  10 C  px                7      0.178097   1 C  px        
-    27      0.173734   6 C  px               52      0.159386  12 H  s         
-    37      0.156309   8 H  s                46      0.154943  10 C  px        
-    16     -0.150865   2 C  px        
-
- Vector   15  Occ=2.000000D+00  E=-3.419078D-01
-              MO Center= -5.5D-02,  1.2D-01, -1.5D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.241473   2 C  py               43     -0.203649  10 C  py        
-    39     -0.200790   9 H  s                17      0.181234   2 C  py        
-    20      0.156628   3 H  s                29      0.153772   6 C  pz        
-
- Vector   16  Occ=2.000000D+00  E=-1.658380D-01
-              MO Center=  6.3D-01,  2.9D-01, -1.7D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.415825  10 C  pz               33      0.409308   6 C  pz        
-    29      0.309075   6 C  pz               44     -0.308239  10 C  pz        
-    18      0.186110   2 C  pz               32      0.176601   6 C  py        
-    39      0.172616   9 H  s                28      0.156479   6 C  py        
-
- Vector   17  Occ=0.000000D+00  E=-1.874623D-02
-              MO Center=  3.2D-01,  5.5D-01, -7.0D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.822483   9 H  s                45     -0.541280  10 C  s         
-    48      0.471251  10 C  pz               33      0.306170   6 C  pz        
-    44      0.284761  10 C  pz               30     -0.271311   6 C  s         
-    38      0.244190   9 H  s                50      0.217522  11 H  s         
-    29      0.214560   6 C  pz                6     -0.151484   1 C  s         
-
- Vector   18  Occ=0.000000D+00  E= 3.375529D-02
-              MO Center=  2.0D-01, -1.5D-01, -3.5D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.798936   2 C  pz               39      0.759266   9 H  s         
-    20      0.501126   3 H  s                33     -0.403064   6 C  pz        
-    14      0.399245   2 C  pz               15     -0.372202   2 C  s         
-     6     -0.193731   1 C  s                 9      0.185350   1 C  pz        
-    29     -0.179051   6 C  pz               30      0.165087   6 C  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.286319D-01
-              MO Center= -3.9D-01, -8.4D-02,  2.7D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.438326   1 C  s                22     -0.862018   4 H  s         
-    24     -0.857966   5 H  s                52     -0.683141  12 H  s         
-    37     -0.646071   8 H  s                45      0.609443  10 C  s         
-    30      0.592100   6 C  s                47      0.500864  10 C  py        
-    20     -0.481832   3 H  s                50     -0.475166  11 H  s         
-
- Vector   20  Occ=0.000000D+00  E= 1.616378D-01
-              MO Center= -9.9D-01,  2.2D-01,  3.2D-01, r^2= 4.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.091430   4 H  s                24     -0.973526   5 H  s         
-    50      0.906314  11 H  s                 8     -0.717702   1 C  py        
-     7      0.695301   1 C  px               46      0.694047  10 C  px        
-    52     -0.651112  12 H  s                47     -0.312535  10 C  py        
-    48     -0.201457  10 C  pz                3      0.196733   1 C  px        
-
- Vector   21  Occ=0.000000D+00  E= 1.664533D-01
-              MO Center=  2.6D-01, -1.6D-01,  2.9D-01, r^2= 5.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.931811   7 H  s                37     -0.841511   8 H  s         
-     8      0.735182   1 C  py               24      0.647205   5 H  s         
-    50      0.650166  11 H  s                32      0.641171   6 C  py        
-    52     -0.551196  12 H  s                46      0.498481  10 C  px        
-    15     -0.442943   2 C  s                22     -0.431985   4 H  s         
-
- Vector   22  Occ=0.000000D+00  E= 1.783273D-01
-              MO Center= -5.1D-01, -4.4D-02, -2.1D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.777217   1 C  s                20     -1.177851   3 H  s         
-    45     -0.869600  10 C  s                50      0.667212  11 H  s         
-    52      0.670041  12 H  s                30     -0.638000   6 C  s         
-    22     -0.614029   4 H  s                37      0.615935   8 H  s         
-    24     -0.513786   5 H  s                15     -0.496050   2 C  s         
-
- Vector   23  Occ=0.000000D+00  E= 2.028015D-01
-              MO Center= -2.2D-01,  5.2D-01, -7.1D-02, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.649481  10 C  s                20     -0.930583   3 H  s         
-    52     -0.918313  12 H  s                50     -0.891771  11 H  s         
-     9     -0.828618   1 C  pz               30     -0.755509   6 C  s         
-    15     -0.732658   2 C  s                35      0.565286   7 H  s         
-    22      0.528741   4 H  s                37      0.493331   8 H  s         
-
- Vector   24  Occ=0.000000D+00  E= 2.072556D-01
-              MO Center=  1.3D-01, -6.9D-01,  1.6D-01, r^2= 5.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.626285   6 C  s                20     -0.988777   3 H  s         
-    35     -0.956861   7 H  s                 9     -0.932083   1 C  pz        
-    37     -0.874210   8 H  s                24      0.741835   5 H  s         
-    22      0.562743   4 H  s                45     -0.487371  10 C  s         
-    52      0.368130  12 H  s                16     -0.343867   2 C  px        
-
- Vector   25  Occ=0.000000D+00  E= 2.460795D-01
-              MO Center= -4.2D-01,  1.4D-02,  1.4D-01, r^2= 3.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.736138   2 C  s                 6     -1.150802   1 C  s         
-     7     -1.035841   1 C  px               30     -0.872054   6 C  s         
-    45     -0.718210  10 C  s                47      0.673289  10 C  py        
-    16     -0.616137   2 C  px               46      0.574020  10 C  px        
-    50      0.525199  11 H  s                 8     -0.522275   1 C  py        
-
- Vector   26  Occ=0.000000D+00  E= 2.480191D-01
-              MO Center=  3.9D-01,  1.3D-01,  3.0D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.094332   7 H  s                52      0.918955  12 H  s         
-    37     -0.907059   8 H  s                50     -0.838885  11 H  s         
-    46     -0.831286  10 C  px               22      0.768482   4 H  s         
-    32      0.769011   6 C  py               24     -0.718849   5 H  s         
-     8     -0.695981   1 C  py               45     -0.506025  10 C  s         
-
- Vector   27  Occ=0.000000D+00  E= 3.531398D-01
-              MO Center=  2.7D-01,  3.3D-01,  2.3D-02, r^2= 4.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.759086   2 C  py               16      1.592844   2 C  px        
-    47      1.536941  10 C  py               45     -1.437160  10 C  s         
-    32     -1.420630   6 C  py               15      1.317393   2 C  s         
-     7      1.133452   1 C  px               37      0.973260   8 H  s         
-    35     -0.960038   7 H  s                 6      0.945488   1 C  s         
-
- Vector   28  Occ=0.000000D+00  E= 4.069336D-01
-              MO Center=  8.3D-01, -2.3D-01,  1.3D-01, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.341680   6 C  s                31      2.226474   6 C  px        
-    16      2.205797   2 C  px               17     -1.821754   2 C  py        
-    15      1.410662   2 C  s                47     -0.985747  10 C  py        
-    32     -0.876537   6 C  py                8      0.841606   1 C  py        
-    46     -0.795271  10 C  px               52      0.784646  12 H  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.473046D-01
-              MO Center= -4.9D-01,  5.4D-02, -1.7D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.642765   1 C  py                4     -0.482811   1 C  py        
-    46     -0.466213  10 C  px               31      0.405717   6 C  px        
-    27     -0.390714   6 C  px               23      0.382898   5 H  s         
-    42      0.366371  10 C  px               47     -0.330117  10 C  py        
-    43      0.314761  10 C  py               21     -0.311795   4 H  s         
-
-
- center of mass
- --------------
- x =  -0.00143202 y =   0.08586389 z =   0.04749682
-
- moments of inertia (a.u.)
- ------------------
-         196.997862778761         -13.364242673165          -2.416159245501
-         -13.364242673165         217.621754955058          34.694579503434
-          -2.416159245501          34.694579503434         374.224733636558
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.343342      0.261422      0.261422     -0.866186
-     1   0 1 0     -0.102333     -1.299962     -1.299962      2.497591
-     1   0 0 1     -0.040495     -0.634563     -0.634563      1.228631
-
-     2   2 0 0    -19.619170    -73.643764    -73.643764    127.668358
-     2   1 1 0      0.848662     -4.590672     -4.590672     10.030007
-     2   1 0 1     -0.426490     -0.657667     -0.657667      0.888844
-     2   0 2 0    -20.433693    -66.834242    -66.834242    113.234790
-     2   0 1 1      0.385795     10.627673     10.627673    -20.869552
-     2   0 0 2    -20.914203    -19.001119    -19.001119     17.088035
-
-
- Parallel integral file used      23 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.426968  -1.281328   0.266275   -0.001209   0.002245  -0.001740
-   2 C       0.113322   0.078254   0.116682   -0.010747   0.017040  -0.010321
-   3 H      -3.011161  -1.883806  -1.625470    0.001334   0.000221  -0.000255
-   4 H      -3.920866  -0.066772   1.018728   -0.001898  -0.001594  -0.001617
-   5 H      -2.257531  -2.957293   1.447868    0.000416   0.002575  -0.001879
-   6 C       2.375237  -1.166213   0.389835   -0.001607   0.001632  -0.020227
-   7 H       2.451656  -2.914894   1.395195   -0.002659   0.015649   0.007225
-   8 H       4.073884  -0.033569   0.227160   -0.004261   0.003865  -0.002129
-   9 H       0.612258   0.475705  -2.441169    0.022597  -0.049952  -0.013185
-  10 C       0.071565   2.755075  -0.533495   -0.004181   0.004105   0.023438
-  11 H      -1.506023   3.877448   0.202533    0.003150   0.004975   0.020705
-  12 H       1.892665   3.686041  -0.431999   -0.000936  -0.000762  -0.000014
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   6 energy=       -156.211910
- string: running bead                     7
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    474.5
-   Time prior to 1st pass:    474.5
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215280
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.948D+05 #integrals = 8.870D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1148074
-
- Grid integrated density:      32.000039068488
- Requested integration accuracy:   0.10E-05
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2900999260 -2.77D+02  5.63D-05  6.25D-06   475.1
- Grid integrated density:      32.000039058982
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     2   -156.2901012753 -1.35D-06  2.33D-05  4.24D-07   475.4
- Grid integrated density:      32.000039059103
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     3   -156.2901012618  1.35D-08  1.24D-05  5.81D-07   475.7
- Grid integrated density:      32.000039059044
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     4   -156.2901013368 -7.50D-08  2.68D-06  2.25D-08   476.0
- Grid integrated density:      32.000039058906
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     5   -156.2901013395 -2.68D-09  1.01D-06  3.02D-09   476.3
- Grid integrated density:      32.000039058917
- Requested integration accuracy:   0.10E-05
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2901013399 -4.08D-10  2.23D-07  8.29D-11   476.6
- Grid integrated density:      32.000039058933
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     7   -156.2901013399 -1.32D-11  8.99D-08  4.96D-12   476.9
-
-
-         Total DFT energy =     -156.290101339926
-      One electron energy =     -447.355204493240
-           Coulomb energy =      194.909398567011
-    Exchange-Corr. energy =      -24.564301246609
- Nuclear repulsion energy =      120.720005832912
-
- Numeric. integr. density =       32.000039058933
-
-     Total iterative time =      2.4s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.008788D+01
-              MO Center=  1.2D+00, -5.9D-01,  2.8D-01, r^2= 2.9D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985461   6 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.261256D-01
-              MO Center=  5.5D-02,  1.4D-01, -3.1D-02, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.382085   2 C  s                45      0.238473  10 C  s         
-     6      0.191158   1 C  s                10     -0.167358   2 C  s         
-    11      0.165317   2 C  s                30      0.158318   6 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.974909D-01
-              MO Center= -8.0D-01, -2.7D-01,  5.4D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.562609   1 C  s                45     -0.278947  10 C  s         
-     1     -0.184057   1 C  s                 2      0.174150   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.717351D-01
-              MO Center=  5.6D-01,  1.7D-01,  7.5D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.415794   6 C  s                45     -0.401515  10 C  s         
-    26      0.169597   6 C  s                25     -0.163630   6 C  s         
-    13     -0.150202   2 C  py        
-
- Vector    8  Occ=2.000000D+00  E=-5.212411D-01
-              MO Center=  2.4D-01,  3.1D-01,  5.1D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468893   2 C  s                45     -0.276279  10 C  s         
-    30     -0.267007   6 C  s                43     -0.194716  10 C  py        
-     6     -0.180368   1 C  s                27     -0.151197   6 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.692682D-01
-              MO Center= -1.1D-01,  2.5D-01, -8.5D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.156653   1 C  px               43      0.152179  10 C  py        
-
- Vector   10  Occ=2.000000D+00  E=-4.465910D-01
-              MO Center=  1.4D-01, -4.6D-02,  1.5D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.214510   1 C  py               27      0.200348   6 C  px        
-    12     -0.185782   2 C  px               30      0.186556   6 C  s         
-    42     -0.186336  10 C  px        
-
- Vector   11  Occ=2.000000D+00  E=-4.298688D-01
-              MO Center= -2.2D-01, -2.8D-01,  7.6D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.223058   6 C  py                5      0.184674   1 C  pz        
-    21      0.157761   4 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.911000D-01
-              MO Center= -6.5D-01, -2.5D-01, -1.2D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.289407   1 C  pz                9      0.232812   1 C  pz        
-    19     -0.195482   3 H  s                20     -0.182578   3 H  s         
-
- Vector   13  Occ=2.000000D+00  E=-3.732834D-01
-              MO Center= -1.8D-01, -2.5D-01,  2.3D-01, r^2= 3.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.210816   1 C  py               27     -0.194971   6 C  px        
-     3     -0.183717   1 C  px               21      0.175430   4 H  s         
-     8      0.172283   1 C  py               22      0.170814   4 H  s         
-    36     -0.164851   8 H  s                37     -0.160641   8 H  s         
-    23     -0.154278   5 H  s                42      0.151299  10 C  px        
-
- Vector   14  Occ=2.000000D+00  E=-3.521399D-01
-              MO Center= -6.5D-02,  4.7D-01, -2.1D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.238744   2 C  px               42     -0.235011  10 C  px        
-     3     -0.213487   1 C  px               52     -0.207703  12 H  s         
-    46     -0.187280  10 C  px               51     -0.185022  12 H  s         
-     7     -0.167448   1 C  px                4     -0.157239   1 C  py        
-    27     -0.153623   6 C  px        
-
- Vector   15  Occ=2.000000D+00  E=-3.239664D-01
-              MO Center=  8.7D-02,  3.4D-01, -9.7D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.280970   2 C  py               17      0.210994   2 C  py        
-    44      0.209299  10 C  pz               43     -0.196021  10 C  py        
-    48      0.179286  10 C  pz               39     -0.174926   9 H  s         
-    29      0.152611   6 C  pz        
-
- Vector   16  Occ=2.000000D+00  E=-2.126645D-01
-              MO Center=  6.0D-01, -3.6D-02, -2.9D-02, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.356395   6 C  pz               18      0.317021   2 C  pz        
-    29      0.313823   6 C  pz               14      0.269257   2 C  pz        
-    48     -0.233239  10 C  pz               44     -0.211793  10 C  pz        
-    39      0.195350   9 H  s                32      0.162411   6 C  py        
-
- Vector   17  Occ=0.000000D+00  E= 3.456334D-02
-              MO Center=  3.7D-01, -2.6D-01,  3.2D-02, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.674835   2 C  pz               33     -0.560368   6 C  pz        
-    20      0.448826   3 H  s                39      0.394898   9 H  s         
-    14      0.374090   2 C  pz               29     -0.275686   6 C  pz        
-    32     -0.216268   6 C  py               30      0.184457   6 C  s         
-     6     -0.180834   1 C  s                 9      0.173232   1 C  pz        
-
- Vector   18  Occ=0.000000D+00  E= 6.436114D-02
-              MO Center= -9.8D-02,  9.1D-01, -8.3D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.091066   9 H  s                45     -1.029480  10 C  s         
-    50      0.554324  11 H  s                48      0.540769  10 C  pz        
-     6     -0.397900   1 C  s                22      0.306420   4 H  s         
-    20      0.277968   3 H  s                15     -0.248458   2 C  s         
-    30     -0.248520   6 C  s                44      0.233896  10 C  pz        
-
- Vector   19  Occ=0.000000D+00  E= 1.351980D-01
-              MO Center=  5.7D-02, -9.0D-02,  1.6D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.336302   1 C  s                24     -0.955662   5 H  s         
-    52     -0.872576  12 H  s                37     -0.721391   8 H  s         
-    30      0.634244   6 C  s                22     -0.555887   4 H  s         
-    31      0.502750   6 C  px               35     -0.460962   7 H  s         
-    47      0.427172  10 C  py               20     -0.414594   3 H  s         
-
- Vector   20  Occ=0.000000D+00  E= 1.632315D-01
-              MO Center= -4.5D-01,  9.3D-01, -2.0D-03, r^2= 4.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.116779  11 H  s                22      0.901943   4 H  s         
-    46      0.852355  10 C  px               52     -0.783449  12 H  s         
-     7      0.644602   1 C  px               39     -0.603097   9 H  s         
-    48     -0.528967  10 C  pz               35      0.416190   7 H  s         
-    37     -0.332954   8 H  s                47     -0.311292  10 C  py        
-
- Vector   21  Occ=0.000000D+00  E= 1.691573D-01
-              MO Center= -1.9D-01, -6.3D-01,  4.2D-01, r^2= 5.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.994375   5 H  s                 8      0.949257   1 C  py        
-    22     -0.881565   4 H  s                35      0.865222   7 H  s         
-    37     -0.817799   8 H  s                32      0.672236   6 C  py        
-    47      0.345809  10 C  py               45     -0.290488  10 C  s         
-    33     -0.280640   6 C  pz                4      0.260382   1 C  py        
-
- Vector   22  Occ=0.000000D+00  E= 1.795454D-01
-              MO Center= -7.1D-01,  8.4D-02, -1.9D-01, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.692851   1 C  s                20     -1.154632   3 H  s         
-    45     -0.894620  10 C  s                50      0.853099  11 H  s         
-    22     -0.693917   4 H  s                52      0.571238  12 H  s         
-    30     -0.549188   6 C  s                37      0.525055   8 H  s         
-    47     -0.466484  10 C  py               24     -0.460228   5 H  s         
-
- Vector   23  Occ=0.000000D+00  E= 2.009485D-01
-              MO Center=  8.6D-01,  4.7D-01,  1.5D-01, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45     -1.499726  10 C  s                30      1.483125   6 C  s         
-    52      1.022843  12 H  s                35     -0.965688   7 H  s         
-    37     -0.926405   8 H  s                50      0.757984  11 H  s         
-    15      0.483130   2 C  s                48     -0.462150  10 C  pz        
-    17      0.430976   2 C  py               20      0.353027   3 H  s         
-
- Vector   24  Occ=0.000000D+00  E= 2.088520D-01
-              MO Center= -9.6D-01, -6.7D-01, -1.1D-01, r^2= 4.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.326140   3 H  s                 9      1.229150   1 C  pz        
-    30     -0.926240   6 C  s                24     -0.831448   5 H  s         
-    22     -0.818964   4 H  s                35      0.508937   7 H  s         
-    15      0.475170   2 C  s                37      0.430421   8 H  s         
-    39     -0.406203   9 H  s                18     -0.389693   2 C  pz        
-
- Vector   25  Occ=0.000000D+00  E= 2.391852D-01
-              MO Center=  1.1D-01, -1.6D-01,  3.2D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.056240   7 H  s                24     -0.950411   5 H  s         
-    52      0.805100  12 H  s                22      0.784062   4 H  s         
-    46     -0.780045  10 C  px               50     -0.731096  11 H  s         
-     8     -0.706320   1 C  py               37     -0.670768   8 H  s         
-    32      0.633431   6 C  py               45     -0.626347  10 C  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.562344D-01
-              MO Center= -4.9D-01, -8.1D-03,  5.8D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.854305   2 C  s                 6     -1.233003   1 C  s         
-     7     -1.074243   1 C  px               47      0.936249  10 C  py        
-    45     -0.856292  10 C  s                16     -0.743090   2 C  px        
-    30     -0.716519   6 C  s                 8     -0.584916   1 C  py        
-    31      0.417698   6 C  px               46      0.395249  10 C  px        
-
- Vector   27  Occ=0.000000D+00  E= 3.441807D-01
-              MO Center=  3.2D-01,  1.8D-01,  6.5D-03, r^2= 4.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.869389   2 C  py               45     -1.438651  10 C  s         
-    47      1.415294  10 C  py               32     -1.387363   6 C  py        
-    16      1.347593   2 C  px                7      1.165038   1 C  px        
-    37      1.170783   8 H  s                 6      1.054351   1 C  s         
-    35     -1.034383   7 H  s                15      0.714981   2 C  s         
-
- Vector   28  Occ=0.000000D+00  E= 4.156708D-01
-              MO Center=  9.9D-01, -4.3D-01,  2.2D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.898613   6 C  s                16     -2.633172   2 C  px        
-    31     -2.461923   6 C  px               15     -2.216455   2 C  s         
-    17      1.473332   2 C  py               32      1.154297   6 C  py        
-     8     -0.871434   1 C  py               46      0.770775  10 C  px        
-    52     -0.645493  12 H  s                47      0.572330  10 C  py        
-
- Vector   29  Occ=0.000000D+00  E= 6.484787D-01
-              MO Center= -5.7D-01,  2.5D-01, -9.2D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.600381   1 C  py                4     -0.485956   1 C  py        
-    47     -0.486304  10 C  py               46     -0.457412  10 C  px        
-    42      0.415126  10 C  px               23      0.363996   5 H  s         
-    27     -0.331281   6 C  px               43      0.322605  10 C  py        
-    51      0.312913  12 H  s                21     -0.300972   4 H  s         
-
-
- center of mass
- --------------
- x =  -0.01041110 y =   0.08056594 z =   0.06513128
-
- moments of inertia (a.u.)
- ------------------
-         195.191432632373         -15.638497391114          -7.008605201057
-         -15.638497391114         220.709271785360          43.643720431976
-          -7.008605201057          43.643720431976         364.436504299205
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.233210      0.521662      0.521662     -1.276535
-     1   0 1 0      0.022590     -1.329091     -1.329091      2.680773
-     1   0 0 1     -0.022844     -0.808638     -0.808638      1.594431
-
-     2   2 0 0    -19.362251    -72.764887    -72.764887    126.167523
-     2   1 1 0      0.540967     -5.359475     -5.359475     11.259917
-     2   1 0 1     -0.314702     -1.994553     -1.994553      3.674403
-     2   0 2 0    -19.610783    -64.753874    -64.753874    109.896965
-     2   0 1 1      0.357254     13.368761     13.368761    -26.380269
-     2   0 0 2    -21.114277    -20.689642    -20.689642     20.265007
-
-
- Parallel integral file used      23 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.423737  -1.279964   0.268223   -0.001856   0.003017  -0.006206
-   2 C       0.118901   0.038317   0.271109   -0.005855   0.013803  -0.031832
-   3 H      -3.038365  -1.776576  -1.656984   -0.003226  -0.002083  -0.000750
-   4 H      -3.907988  -0.092173   1.082836   -0.000624  -0.000592  -0.002281
-   5 H      -2.260448  -3.013573   1.352803    0.003595   0.006128  -0.002623
-   6 C       2.345037  -1.109070   0.521348   -0.000746   0.000978  -0.022963
-   7 H       2.450662  -2.927528   1.387991   -0.005599   0.016282   0.005083
-   8 H       4.058480  -0.002663   0.284602   -0.002502   0.004452  -0.002588
-   9 H       0.308732   1.153479  -2.580967    0.027213  -0.084265  -0.001698
-  10 C       0.077864   2.655600  -0.717240   -0.008689   0.023363   0.031470
-  11 H      -1.461810   3.837943   0.148923   -0.002300   0.013377   0.032629
-  12 H       1.865809   3.672563  -0.485418    0.000588   0.005540   0.001760
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   7 energy=       -156.290101
- string: running bead                     8
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    477.6
-   Time prior to 1st pass:    477.6
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215280
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.935D+05 #integrals = 8.852D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1148074
-
- Grid integrated density:      31.999961467988
- Requested integration accuracy:   0.10E-05
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3468778775 -2.77D+02  5.63D-05  7.36D-06   478.2
- Grid integrated density:      31.999961478939
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     2   -156.3468795595 -1.68D-06  1.66D-05  2.29D-07   478.5
- Grid integrated density:      31.999961480723
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     3   -156.3468795598 -2.41D-10  8.33D-06  3.17D-07   478.8
- Grid integrated density:      31.999961480692
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     4   -156.3468795997 -4.00D-08  1.68D-06  8.63D-09   479.1
- Grid integrated density:      31.999961480687
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     5   -156.3468796007 -9.32D-10  6.01D-07  1.50D-09   479.4
- Grid integrated density:      31.999961480746
- Requested integration accuracy:   0.10E-05
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3468796009 -2.04D-10  8.90D-08  8.97D-12   479.7
- Grid integrated density:      31.999961480755
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     7   -156.3468796009 -1.99D-12  2.98D-08  7.53D-13   480.0
-
-
-         Total DFT energy =     -156.346879600869
-      One electron energy =     -447.215732045794
-           Coulomb energy =      194.885429274226
-    Exchange-Corr. energy =      -24.609375947042
- Nuclear repulsion energy =      120.592799117742
-
- Numeric. integr. density =       31.999961480755
-
-     Total iterative time =      2.4s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009380D+01
-              MO Center=  1.2D+00, -5.6D-01,  3.3D-01, r^2= 3.0D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985323   6 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.147995D-01
-              MO Center=  3.6D-02,  1.2D-01, -2.2D-03, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.343588   2 C  s                45      0.255108  10 C  s         
-     6      0.210949   1 C  s                30      0.181698   6 C  s         
-    11      0.168292   2 C  s                10     -0.163521   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.938654D-01
-              MO Center= -7.6D-01, -1.1D-01, -4.2D-03, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.542743   1 C  s                45     -0.349788  10 C  s         
-     1     -0.176969   1 C  s                 2      0.167169   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.770038D-01
-              MO Center=  5.0D-01,  1.3D-01,  5.6D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.415467   6 C  s                45     -0.385077  10 C  s         
-    26      0.172344   6 C  s                25     -0.164936   6 C  s         
-    12      0.151593   2 C  px        
-
- Vector    8  Occ=2.000000D+00  E=-5.162787D-01
-              MO Center=  3.0D-01,  1.6D-02,  1.1D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.475157   2 C  s                30     -0.270353   6 C  s         
-    45     -0.225426  10 C  s                 6     -0.187094   1 C  s         
-    27     -0.183053   6 C  px               43     -0.164883  10 C  py        
-     3      0.151443   1 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.585354D-01
-              MO Center= -5.1D-02,  4.1D-01, -9.4D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.189337  10 C  py               49      0.162406  11 H  s         
-
- Vector   10  Occ=2.000000D+00  E=-4.451592D-01
-              MO Center=  2.3D-01, -6.6D-02,  1.2D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.214368   2 C  px                4     -0.192585   1 C  py        
-    42      0.193134  10 C  px               27     -0.176296   6 C  px        
-    28      0.162600   6 C  py               30     -0.160394   6 C  s         
-    16      0.155162   2 C  px        
-
- Vector   11  Occ=2.000000D+00  E=-4.392332D-01
-              MO Center= -8.8D-02,  3.8D-02, -2.5D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.206663  10 C  pz               28      0.192810   6 C  py        
-
- Vector   12  Occ=2.000000D+00  E=-3.929313D-01
-              MO Center= -1.0D+00, -1.4D-01, -2.0D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.325443   1 C  pz                9      0.259182   1 C  pz        
-    19     -0.216024   3 H  s                20     -0.201071   3 H  s         
-    44     -0.160724  10 C  pz        
-
- Vector   13  Occ=2.000000D+00  E=-3.721529D-01
-              MO Center= -3.4D-01, -4.1D-01,  2.5D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4     -0.212911   1 C  py               27      0.211559   6 C  px        
-     3      0.205436   1 C  px               23      0.178119   5 H  s         
-     8     -0.174429   1 C  py               21     -0.166247   4 H  s         
-    22     -0.164389   4 H  s                24      0.162875   5 H  s         
-     7      0.158535   1 C  px               36      0.156342   8 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.520523D-01
-              MO Center= -5.4D-02,  7.2D-01, -1.2D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.274571  10 C  px               12     -0.240720   2 C  px        
-    46      0.226016  10 C  px               52      0.215778  12 H  s         
-    51      0.201326  12 H  s                 3      0.194750   1 C  px        
-    27      0.152772   6 C  px                7      0.151545   1 C  px        
-
- Vector   15  Occ=2.000000D+00  E=-3.264692D-01
-              MO Center=  2.1D-01,  2.0D-01, -2.7D-03, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.293814   2 C  py               43     -0.228323  10 C  py        
-    17      0.211091   2 C  py               44      0.192942  10 C  pz        
-    35      0.174254   7 H  s                47     -0.171873  10 C  py        
-    28     -0.170940   6 C  py               48      0.157143  10 C  pz        
-    34      0.152527   7 H  s         
-
- Vector   16  Occ=2.000000D+00  E=-2.352463D-01
-              MO Center=  5.6D-01, -2.0D-01,  1.3D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.354479   6 C  pz               29      0.325818   6 C  pz        
-    18      0.321653   2 C  pz               14      0.301366   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.791393D-02
-              MO Center=  4.1D-01, -2.5D-01,  1.3D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.617708   2 C  pz               33     -0.593335   6 C  pz        
-    20      0.411477   3 H  s                14      0.362902   2 C  pz        
-    39      0.310627   9 H  s                29     -0.303281   6 C  pz        
-    32     -0.225565   6 C  py               17      0.167082   2 C  py        
-     9      0.160844   1 C  pz               22     -0.160960   4 H  s         
-
- Vector   18  Occ=0.000000D+00  E= 1.103139D-01
-              MO Center= -4.3D-01,  5.9D-01, -3.4D-01, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.267167  10 C  s                 6      1.052153   1 C  s         
-    39     -0.857229   9 H  s                50     -0.733787  11 H  s         
-    22     -0.660894   4 H  s                20     -0.576676   3 H  s         
-    30      0.513397   6 C  s                52     -0.458700  12 H  s         
-    37     -0.434461   8 H  s                24     -0.427794   5 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.471017D-01
-              MO Center=  1.8D-01,  3.3D-01, -2.6D-02, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.938351   5 H  s                52      0.927046  12 H  s         
-    46     -0.762022  10 C  px               37      0.640354   8 H  s         
-    39     -0.634976   9 H  s                 6     -0.607988   1 C  s         
-    50     -0.561673  11 H  s                30     -0.522868   6 C  s         
-    31     -0.472477   6 C  px                8      0.459048   1 C  py        
-
- Vector   20  Occ=0.000000D+00  E= 1.695200D-01
-              MO Center=  4.4D-01, -4.3D-01,  3.3D-01, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.029527   7 H  s                37     -0.886276   8 H  s         
-    24      0.840731   5 H  s                32      0.747392   6 C  py        
-     8      0.700081   1 C  py               52     -0.513472  12 H  s         
-    50      0.435982  11 H  s                46      0.382503  10 C  px        
-    33     -0.324992   6 C  pz               48     -0.320759  10 C  pz        
-
- Vector   21  Occ=0.000000D+00  E= 1.792821D-01
-              MO Center= -1.0D+00,  3.6D-01, -1.5D-01, r^2= 4.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.529581   1 C  s                22     -1.365221   4 H  s         
-    45     -1.210901  10 C  s                39      0.963650   9 H  s         
-    52      0.698112  12 H  s                20     -0.580854   3 H  s         
-     7     -0.510688   1 C  px               48      0.455785  10 C  pz        
-     8      0.369518   1 C  py               46     -0.301020  10 C  px        
-
- Vector   22  Occ=0.000000D+00  E= 1.834054D-01
-              MO Center= -4.6D-01,  1.4D-01, -2.7D-01, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.082904   1 C  s                20     -1.056413   3 H  s         
-    50      1.051960  11 H  s                30     -0.759779   6 C  s         
-    48     -0.639738  10 C  pz               37      0.632174   8 H  s         
-    39     -0.591690   9 H  s                24     -0.575803   5 H  s         
-    47     -0.567307  10 C  py                9     -0.546701   1 C  pz        
-
- Vector   23  Occ=0.000000D+00  E= 2.016747D-01
-              MO Center=  7.7D-01,  1.2D-01,  2.6D-01, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.647935   6 C  s                45     -1.160664  10 C  s         
-    35     -1.013883   7 H  s                37     -0.943639   8 H  s         
-    52      0.878192  12 H  s                50      0.619882  11 H  s         
-    48     -0.473968  10 C  pz                6     -0.454756   1 C  s         
-    22      0.449484   4 H  s                17      0.421508   2 C  py        
-
- Vector   24  Occ=0.000000D+00  E= 2.110331D-01
-              MO Center= -1.1D+00,  7.6D-02, -3.7D-01, r^2= 4.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.259075   3 H  s                 9      1.097932   1 C  pz        
-    39     -0.825995   9 H  s                50      0.815959  11 H  s         
-    22     -0.773850   4 H  s                48     -0.701438  10 C  pz        
-    24     -0.565118   5 H  s                45     -0.505917  10 C  s         
-    15      0.496979   2 C  s                52      0.391379  12 H  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.356454D-01
-              MO Center=  3.6D-02, -1.7D-01,  3.0D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.074826   5 H  s                35     -0.949362   7 H  s         
-    52     -0.863330  12 H  s                46      0.787413  10 C  px        
-     8      0.732940   1 C  py               22     -0.720916   4 H  s         
-    45      0.718185  10 C  s                50      0.678687  11 H  s         
-    37      0.610627   8 H  s                 7     -0.560611   1 C  px        
-
- Vector   26  Occ=0.000000D+00  E= 2.601534D-01
-              MO Center= -4.1D-01,  8.2D-02, -5.3D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.866123   2 C  s                 6     -1.138789   1 C  s         
-    47      1.058510  10 C  py               45     -1.046834  10 C  s         
-     7     -1.035130   1 C  px               30     -0.720856   6 C  s         
-    16     -0.679075   2 C  px                8     -0.560877   1 C  py        
-    39      0.382142   9 H  s                52     -0.372935  12 H  s         
-
- Vector   27  Occ=0.000000D+00  E= 3.421767D-01
-              MO Center=  2.6D-01,  9.3D-02,  2.8D-02, r^2= 4.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.879493   2 C  py               32     -1.369139   6 C  py        
-    45     -1.327265  10 C  s                16      1.312324   2 C  px        
-    47      1.261126  10 C  py                7      1.222359   1 C  px        
-    37      1.192489   8 H  s                 6      1.126048   1 C  s         
-    35     -1.084890   7 H  s                18     -0.529852   2 C  pz        
-
- Vector   28  Occ=0.000000D+00  E= 4.254821D-01
-              MO Center=  1.0D+00, -4.4D-01,  2.6D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.972652   6 C  s                16      2.714560   2 C  px        
-    31      2.538091   6 C  px               15      2.353791   2 C  s         
-    17     -1.392711   2 C  py               32     -1.208769   6 C  py        
-     8      0.898602   1 C  py               46     -0.766482  10 C  px        
-    52      0.627580  12 H  s                24      0.545043   5 H  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.499322D-01
-              MO Center= -5.9D-01,  3.2D-01, -1.2D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.625653   1 C  py               46     -0.514709  10 C  px        
-    47     -0.500739  10 C  py                4     -0.497040   1 C  py        
-    42      0.442272  10 C  px               15     -0.361012   2 C  s         
-    23      0.359594   5 H  s                51      0.343743  12 H  s         
-    27     -0.299707   6 C  px               43      0.299273  10 C  py        
-
-
- center of mass
- --------------
- x =  -0.02213999 y =   0.09430789 z =   0.06453529
-
- moments of inertia (a.u.)
- ------------------
-         199.735768660397         -16.016064266554         -11.187913058924
-         -16.016064266554         222.667261562852          49.951694952347
-         -11.187913058924          49.951694952347         362.987359060208
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.178515      0.798273      0.798273     -1.775062
-     1   0 1 0      0.038885     -1.655293     -1.655293      3.349471
-     1   0 0 1     -0.074609     -0.777140     -0.777140      1.479670
-
-     2   2 0 0    -19.182893    -72.048477    -72.048477    124.914061
-     2   1 1 0      0.409539     -5.433331     -5.433331     11.276201
-     2   1 0 1     -0.141687     -3.238916     -3.238916      6.336144
-     2   0 2 0    -19.403414    -65.294055    -65.294055    111.184696
-     2   0 1 1     -0.040510     15.353136     15.353136    -30.746782
-     2   0 0 2    -20.753046    -21.752557    -21.752557     22.752068
-
-
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.407718  -1.298570   0.270221   -0.001111   0.002231  -0.005157
-   2 C       0.118151   0.039936   0.271310   -0.002538   0.004210  -0.011640
-   3 H      -3.104480  -1.651516  -1.662040   -0.003956  -0.002203  -0.001077
-   4 H      -3.850749  -0.166426   1.224883    0.000794  -0.000229  -0.002329
-   5 H      -2.218826  -3.109737   1.220026    0.003025   0.005323  -0.002307
-   6 C       2.336157  -1.065741   0.619953   -0.002641   0.002274  -0.015368
-   7 H       2.447774  -2.937971   1.388466   -0.005109   0.011414   0.002764
-   8 H       4.061940   0.016723   0.381079   -0.002159   0.003222  -0.002367
-   9 H      -0.096921   1.793785  -2.727784    0.017264  -0.044183   0.009467
-  10 C       0.045418   2.645464  -0.804228   -0.004148   0.006801   0.003352
-  11 H      -1.411674   3.827436   0.143815    0.001518   0.007358   0.023577
-  12 H       1.845828   3.650638  -0.632315   -0.000939   0.003781   0.001086
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   8 energy=       -156.346880
- string: running bead                     9
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    480.7
-   Time prior to 1st pass:    480.7
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215280
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.923D+05 #integrals = 8.832D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1148074
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3675679532 -2.76D+02  4.73D-05  5.66D-06   481.6
- d= 0,ls=0.0,diis     2   -156.3675693865 -1.43D-06  7.76D-06  4.58D-08   481.9
- d= 0,ls=0.0,diis     3   -156.3675694023 -1.58D-08  2.00D-06  7.90D-09   482.2
- d= 0,ls=0.0,diis     4   -156.3675694029 -6.75D-10  9.28D-07  3.48D-09   482.5
- d= 0,ls=0.0,diis     5   -156.3675694034 -4.27D-10  3.10D-07  3.25D-10   482.8
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3675694034 -4.35D-11  4.82D-08  5.45D-12   483.1
- d= 0,ls=0.0,diis     7   -156.3675694034 -1.14D-12  1.44D-08  1.72D-13   483.4
-
-
-         Total DFT energy =     -156.367569403409
-      One electron energy =     -446.072135400168
-           Coulomb energy =      194.315173866538
-    Exchange-Corr. energy =      -24.608647486465
- Nuclear repulsion energy =      119.998039616686
-
- Numeric. integr. density =       31.999996512225
-
-     Total iterative time =      2.7s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009788D+01
-              MO Center=  1.2D+00, -5.5D-01,  3.5D-01, r^2= 3.1D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985186   6 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.077802D-01
-              MO Center=  2.1D-02,  8.2D-02,  4.5D-03, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.332418   2 C  s                45      0.249281  10 C  s         
-     6      0.227050   1 C  s                30      0.194369   6 C  s         
-    11      0.171031   2 C  s                10     -0.162619   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.916647D-01
-              MO Center= -6.8D-01,  9.3D-02, -8.6D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.508732   1 C  s                45     -0.411360  10 C  s         
-     1     -0.165989   1 C  s                 2      0.156754   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.786951D-01
-              MO Center=  4.1D-01,  4.2D-02,  6.2D-02, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.415285   6 C  s                45     -0.346594  10 C  s         
-     6     -0.217629   1 C  s                26      0.173426   6 C  s         
-    25     -0.164972   6 C  s                12      0.162640   2 C  px        
-
- Vector    8  Occ=2.000000D+00  E=-5.177937D-01
-              MO Center=  3.5D-01, -9.4D-02,  1.2D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.470776   2 C  s                30     -0.277269   6 C  s         
-    45     -0.201912  10 C  s                27     -0.187873   6 C  px        
-     6     -0.186172   1 C  s                43     -0.154016  10 C  py        
-
- Vector    9  Occ=2.000000D+00  E=-4.514705D-01
-              MO Center=  3.3D-01, -1.1D-01,  1.5D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.236948   6 C  py                3     -0.167609   1 C  px        
-    34     -0.152902   7 H  s                13      0.151371   2 C  py        
-
- Vector   10  Occ=2.000000D+00  E=-4.446108D-01
-              MO Center=  1.3D-01,  3.6D-02,  3.7D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.195498   2 C  px                4      0.194518   1 C  py        
-    27      0.191715   6 C  px               42     -0.179560  10 C  px        
-    51     -0.150575  12 H  s         
-
- Vector   11  Occ=2.000000D+00  E=-4.382593D-01
-              MO Center= -5.1D-01,  5.2D-01, -2.5D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.261115  10 C  pz               48      0.187163  10 C  pz        
-    38     -0.171943   9 H  s                 5      0.167282   1 C  pz        
-    39     -0.150632   9 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.895176D-01
-              MO Center= -1.0D+00,  1.3D-01, -2.3D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.304904   1 C  pz                9      0.243042   1 C  pz        
-    44     -0.207568  10 C  pz               19     -0.196955   3 H  s         
-    20     -0.181807   3 H  s                48     -0.167571  10 C  pz        
-    21      0.153237   4 H  s         
-
- Vector   13  Occ=2.000000D+00  E=-3.702375D-01
-              MO Center= -4.0D-01, -4.4D-01,  2.0D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.225264   1 C  py               23     -0.197450   5 H  s         
-    27     -0.191581   6 C  px                3     -0.187904   1 C  px        
-     8      0.183868   1 C  py               24     -0.184610   5 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.576886D-01
-              MO Center=  4.7D-02,  7.8D-01, -1.9D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.284041  10 C  px               12     -0.240760   2 C  px        
-    46      0.236167  10 C  px               52      0.189961  12 H  s         
-    51      0.188434  12 H  s                 3      0.178994   1 C  px        
-    27      0.166633   6 C  px        
-
- Vector   15  Occ=2.000000D+00  E=-3.328073D-01
-              MO Center=  2.2D-01, -6.6D-03,  6.4D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.275920   2 C  py               43     -0.243943  10 C  py        
-    17      0.191856   2 C  py               47     -0.187020  10 C  py        
-    28     -0.173424   6 C  py               35      0.170302   7 H  s         
-     4     -0.163820   1 C  py                3     -0.157508   1 C  px        
-    34      0.153253   7 H  s         
-
- Vector   16  Occ=2.000000D+00  E=-2.405893D-01
-              MO Center=  5.3D-01, -2.1D-01,  1.5D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.355929   6 C  pz               29      0.328423   6 C  pz        
-    18      0.305584   2 C  pz               14      0.298005   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.848555D-02
-              MO Center=  4.3D-01, -2.1D-01,  1.4D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.600892   6 C  pz               18      0.596030   2 C  pz        
-    14      0.358101   2 C  pz               20      0.342333   3 H  s         
-    29     -0.316234   6 C  pz               39      0.277115   9 H  s         
-    32     -0.228740   6 C  py               22     -0.215652   4 H  s         
-    50     -0.206724  11 H  s                17      0.192868   2 C  py        
-
- Vector   18  Occ=0.000000D+00  E= 1.179217D-01
-              MO Center= -3.8D-01,  2.9D-01, -1.5D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.231584   1 C  s                45      1.233456  10 C  s         
-    39     -0.680830   9 H  s                22     -0.664187   4 H  s         
-    50     -0.649071  11 H  s                20     -0.639124   3 H  s         
-    30      0.631566   6 C  s                52     -0.628090  12 H  s         
-    24     -0.622160   5 H  s                37     -0.522065   8 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.542137D-01
-              MO Center= -1.3D-01,  3.8D-01, -9.4D-02, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.865318  12 H  s                24      0.817583   5 H  s         
-    46     -0.820530  10 C  px               50     -0.673993  11 H  s         
-    39     -0.664789   9 H  s                37      0.547957   8 H  s         
-    22     -0.539146   4 H  s                 8      0.527277   1 C  py        
-    31     -0.445918   6 C  px               20     -0.438668   3 H  s         
-
- Vector   20  Occ=0.000000D+00  E= 1.687204D-01
-              MO Center=  4.8D-01, -3.9D-01,  3.0D-01, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.013403   7 H  s                37     -0.929496   8 H  s         
-    32      0.740494   6 C  py               24      0.714532   5 H  s         
-     8      0.666644   1 C  py               52     -0.493163  12 H  s         
-    22     -0.412542   4 H  s                50      0.398328  11 H  s         
-    46      0.365343  10 C  px                6      0.361623   1 C  s         
-
- Vector   21  Occ=0.000000D+00  E= 1.831820D-01
-              MO Center= -8.8D-01,  3.0D-01, -2.0D-01, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.794818   1 C  s                45     -1.513696  10 C  s         
-    22     -0.902953   4 H  s                20     -0.857141   3 H  s         
-    39      0.750509   9 H  s                24     -0.708204   5 H  s         
-    50      0.706865  11 H  s                52      0.707719  12 H  s         
-     7     -0.329139   1 C  px               47     -0.273355  10 C  py        
-
- Vector   22  Occ=0.000000D+00  E= 1.909015D-01
-              MO Center= -2.2D-01,  2.2D-01, -2.7D-01, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.990126   6 C  s                39      0.929647   9 H  s         
-    48      0.760111  10 C  pz               50     -0.748413  11 H  s         
-    20      0.721433   3 H  s                22     -0.700972   4 H  s         
-    37     -0.653905   8 H  s                 9      0.604014   1 C  pz        
-    35     -0.594018   7 H  s                45     -0.523834  10 C  s         
-
- Vector   23  Occ=0.000000D+00  E= 1.993267D-01
-              MO Center=  3.6D-01, -5.9D-02,  2.6D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.538333   6 C  s                35     -0.932282   7 H  s         
-    45     -0.863705  10 C  s                37     -0.857958   8 H  s         
-    52      0.692390  12 H  s                22      0.666255   4 H  s         
-     9     -0.637199   1 C  pz               50      0.592216  11 H  s         
-     6     -0.568419   1 C  s                20     -0.543600   3 H  s         
-
- Vector   24  Occ=0.000000D+00  E= 2.086665D-01
-              MO Center= -1.0D+00,  4.6D-01, -4.4D-01, r^2= 4.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.114044   3 H  s                39     -1.031895   9 H  s         
-    50      0.962343  11 H  s                 9      0.935230   1 C  pz        
-    48     -0.889241  10 C  pz               22     -0.837237   4 H  s         
-    47     -0.348937  10 C  py               15      0.304183   2 C  s         
-    45     -0.253470  10 C  s                52      0.250378  12 H  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.354582D-01
-              MO Center=  1.1D-01, -8.5D-02,  1.9D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.092822   5 H  s                52     -0.991051  12 H  s         
-    35     -0.841053   7 H  s                46      0.832049  10 C  px        
-     8      0.724475   1 C  py               37      0.672079   8 H  s         
-    45      0.609013  10 C  s                22     -0.603657   4 H  s         
-    50      0.570604  11 H  s                 7     -0.528917   1 C  px        
-
- Vector   26  Occ=0.000000D+00  E= 2.560043D-01
-              MO Center= -3.7D-01,  1.6D-01, -9.7D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.868011   2 C  s                 6     -1.090238   1 C  s         
-    45     -1.094994  10 C  s                47      1.054270  10 C  py        
-     7     -0.974615   1 C  px               30     -0.739373   6 C  s         
-    16     -0.638653   2 C  px                8     -0.577050   1 C  py        
-    39      0.352651   9 H  s                31      0.320497   6 C  px        
-
- Vector   27  Occ=0.000000D+00  E= 3.448822D-01
-              MO Center=  2.0D-01,  4.8D-02,  3.9D-02, r^2= 4.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.941465   2 C  py               32     -1.327040   6 C  py        
-     7      1.271946   1 C  px               16      1.250532   2 C  px        
-    45     -1.235406  10 C  s                47      1.231191  10 C  py        
-    37      1.153953   8 H  s                 6      1.136749   1 C  s         
-    35     -1.105240   7 H  s                31     -0.609739   6 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.343565D-01
-              MO Center=  1.0D+00, -4.4D-01,  2.9D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.930175   6 C  s                16      2.709260   2 C  px        
-    31      2.552740   6 C  px               15      2.340314   2 C  s         
-    17     -1.369093   2 C  py               32     -1.213414   6 C  py        
-     8      0.912862   1 C  py               46     -0.785561  10 C  px        
-    18      0.686176   2 C  pz               52      0.649248  12 H  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.497003D-01
-              MO Center= -5.5D-01,  3.1D-01, -1.3D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.628347   1 C  py               46     -0.578369  10 C  px        
-     4     -0.497139   1 C  py               42      0.456454  10 C  px        
-    47     -0.386405  10 C  py               23      0.361855   5 H  s         
-    51      0.357086  12 H  s                15     -0.327628   2 C  s         
-    27     -0.301106   6 C  px               43      0.273770  10 C  py        
-
-
- center of mass
- --------------
- x =  -0.03145604 y =   0.10459714 z =   0.03041221
-
- moments of inertia (a.u.)
- ------------------
-         206.746748725040         -15.167192891072         -14.026526282565
-         -15.167192891072         224.018456531355          55.227092661047
-         -14.026526282565          55.227092661047         365.454979948975
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.170742      1.005960      1.005960     -2.182663
-     1   0 1 0      0.059585     -1.882305     -1.882305      3.824194
-     1   0 0 1     -0.075241     -0.259229     -0.259229      0.443217
-
-     2   2 0 0    -19.095627    -71.562364    -71.562364    124.029101
-     2   1 1 0      0.296546     -5.085260     -5.085260     10.467065
-     2   1 0 1      0.025830     -4.127970     -4.127970      8.281769
-     2   0 2 0    -19.259591    -66.810366    -66.810366    114.361141
-     2   0 1 1     -0.378265     17.111796     17.111796    -34.601857
-     2   0 0 2    -20.620412    -22.654431    -22.654431     24.688451
-
-
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.387421  -1.327052   0.262368   -0.000526   0.001135  -0.002468
-   2 C       0.125341   0.037600   0.163759   -0.001409   0.001813  -0.003128
-   3 H      -3.197409  -1.557825  -1.640352   -0.002285  -0.001250  -0.000570
-   4 H      -3.761536  -0.250902   1.376690    0.000698  -0.000098  -0.001390
-   5 H      -2.160688  -3.197125   1.097556    0.001319   0.002595  -0.001199
-   6 C       2.332740  -1.043901   0.665860   -0.001599   0.001502  -0.007507
-   7 H       2.438379  -2.943193   1.398881   -0.002886   0.005684   0.001002
-   8 H       4.079864   0.008454   0.458627   -0.001539   0.001683  -0.001412
-   9 H      -0.502764   2.270346  -2.844760    0.009007  -0.019499   0.005663
-  10 C       0.002619   2.670973  -0.880616   -0.002072   0.002621   0.000812
-  11 H      -1.353631   3.844152   0.176682    0.002414   0.002263   0.010223
-  12 H       1.835447   3.624568  -0.848334   -0.001122   0.001551  -0.000026
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   9 energy=       -156.367569
- string: sum0,sum0_old=   4.6082643026187843E-002   4.6339873513995614E-002                    1 T  0.10000000000000001                         1
-@zts     3 0.002028 0.046222   -156.3732432   -156.2119105   -156.3732427   -156.2119105   -156.3180848
- string: Path Energy #                    3
- string:                     1  -156.37324321769617     
- string:                     2  -156.36760777252880     
- string:                     3  -156.34709333488473     
- string:                     4  -156.29083028155230     
- string:                     5  -156.21236949830478     
- string:                     6  -156.21191049775314     
- string:                     7  -156.29010133992591     
- string:                     8  -156.34687960086850     
- string:                     9  -156.36756940340888     
- string:                    10  -156.37324274697954     
- string: iteration #                    4
- string: <g|s>=   3.6833501478067451E-002
- string: <s|s>=   3.9348917988372820     
- string: running bead                     2
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    484.0
-   Time prior to 1st pass:    484.0
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215280
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.921D+05 #integrals = 8.775D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1148074
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3686177058 -2.76D+02  3.22D-04  1.88D-04   484.7
- d= 0,ls=0.0,diis     2   -156.3686490898 -3.14D-05  6.41D-05  2.24D-06   485.0
- d= 0,ls=0.0,diis     3   -156.3686492564 -1.67D-07  2.50D-05  2.02D-06   485.3
- d= 0,ls=0.0,diis     4   -156.3686495230 -2.67D-07  5.47D-06  6.44D-08   485.6
- d= 0,ls=0.0,diis     5   -156.3686495269 -3.92D-09  2.82D-06  3.35D-08   485.9
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3686495313 -4.40D-09  5.16D-07  4.64D-10   486.2
- d= 0,ls=0.0,diis     7   -156.3686495314 -6.64D-11  2.22D-07  4.90D-11   486.5
-
-
-         Total DFT energy =     -156.368649531393
-      One electron energy =     -445.929154385157
-           Coulomb energy =      194.242131399785
-    Exchange-Corr. energy =      -24.606329976739
- Nuclear repulsion energy =      119.924703430718
-
- Numeric. integr. density =       31.999995623033
-
-     Total iterative time =      2.5s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009843D+01
-              MO Center=  5.7D-02,  1.5D+00,  1.1D-02, r^2= 3.1D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985171  10 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.072642D-01
-              MO Center=  3.7D-02,  5.3D-02,  1.6D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.332415   2 C  s                30      0.248260   6 C  s         
-     6      0.228183   1 C  s                45      0.194886  10 C  s         
-    11      0.171138   2 C  s                10     -0.162565   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.913679D-01
-              MO Center= -2.9D-01, -5.8D-01,  3.4D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.508153   1 C  s                30     -0.411168   6 C  s         
-     1     -0.165935   1 C  s                 2      0.156759   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.787130D-01
-              MO Center=  2.0D-01,  4.0D-01,  1.6D-03, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.415099  10 C  s                30     -0.348659   6 C  s         
-     6     -0.217363   1 C  s                13      0.199111   2 C  py        
-    41      0.173073  10 C  s                40     -0.164597  10 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.179645D-01
-              MO Center=  3.5D-02,  4.4D-01,  2.7D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.470564   2 C  s                45     -0.278451  10 C  s         
-    43     -0.209287  10 C  py               30     -0.200067   6 C  s         
-     6     -0.186214   1 C  s                 3      0.150053   1 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.516745D-01
-              MO Center=  2.5D-03,  4.7D-01,  5.1D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.273043  10 C  px               12      0.201143   2 C  px        
-    46      0.175196  10 C  px               28      0.167613   6 C  py        
-     4     -0.164057   1 C  py               49     -0.156409  11 H  s         
-    16      0.150553   2 C  px        
-
- Vector   10  Occ=2.000000D+00  E=-4.443938D-01
-              MO Center=  3.3D-02,  1.7D-01,  2.7D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.228861   2 C  py               43     -0.220610  10 C  py        
-    27      0.206131   6 C  px                3     -0.183046   1 C  px        
-    17      0.156597   2 C  py               36      0.150422   8 H  s         
-
- Vector   11  Occ=2.000000D+00  E=-4.370805D-01
-              MO Center=  1.8D-01, -7.0D-01, -5.0D-02, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.273622   6 C  pz                5      0.209378   1 C  pz        
-    33      0.198853   6 C  pz               38     -0.170696   9 H  s         
-     9      0.152338   1 C  pz               14      0.150932   2 C  pz        
-    39     -0.150643   9 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.885748D-01
-              MO Center= -3.7D-01, -9.2D-01, -4.9D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.308709   1 C  pz                9      0.246087   1 C  pz        
-    29     -0.239353   6 C  pz               19     -0.195081   3 H  s         
-    33     -0.194040   6 C  pz               20     -0.180253   3 H  s         
-    23      0.151409   5 H  s         
-
- Vector   13  Occ=2.000000D+00  E=-3.702994D-01
-              MO Center= -6.3D-01, -1.8D-02,  1.3D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.284316   1 C  py                8      0.225370   1 C  py        
-    21      0.196791   4 H  s                42      0.187489  10 C  px        
-    22      0.184078   4 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.587179D-01
-              MO Center=  6.7D-01, -2.8D-01, -3.5D-03, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.277361   6 C  py               13     -0.240698   2 C  py        
-    32      0.225486   6 C  py               43      0.213715  10 C  py        
-    36      0.185776   8 H  s                37      0.185842   8 H  s         
-    17     -0.150332   2 C  py        
-
- Vector   15  Occ=2.000000D+00  E=-3.331765D-01
-              MO Center=  4.0D-02,  2.7D-01,  2.2D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.291722   2 C  px                3     -0.225693   1 C  px        
-    27     -0.220629   6 C  px               16      0.203428   2 C  px        
-     7     -0.183399   1 C  px               42     -0.183133  10 C  px        
-    31     -0.171071   6 C  px               50      0.167740  11 H  s         
-    28      0.157191   6 C  py               46     -0.155833  10 C  px        
-
- Vector   16  Occ=2.000000D+00  E=-2.407520D-01
-              MO Center=  2.2D-02,  6.5D-01,  1.2D-02, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.376345  10 C  pz               44      0.348537  10 C  pz        
-    18      0.314932   2 C  pz               14      0.309735   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.795844D-02
-              MO Center= -1.6D-02,  5.7D-01,  1.2D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.639625  10 C  pz               18      0.627368   2 C  pz        
-    14      0.376443   2 C  pz               20      0.342087   3 H  s         
-    44     -0.338218  10 C  pz               39      0.283419   9 H  s         
-    24     -0.212976   5 H  s                35     -0.204839   7 H  s         
-
- Vector   18  Occ=0.000000D+00  E= 1.181077D-01
-              MO Center=  2.9D-02, -4.0D-01, -1.7D-02, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.237490   1 C  s                30      1.224791   6 C  s         
-    24     -0.665745   5 H  s                39     -0.664137   9 H  s         
-    35     -0.643235   7 H  s                37     -0.638628   8 H  s         
-    45      0.637929  10 C  s                20     -0.633013   3 H  s         
-    22     -0.633400   4 H  s                52     -0.529854  12 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.549530D-01
-              MO Center=  2.4D-01, -2.6D-01,  2.2D-02, r^2= 5.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.863278   8 H  s                22      0.793478   4 H  s         
-    32     -0.731316   6 C  py                8     -0.689567   1 C  py        
-    35     -0.682264   7 H  s                39     -0.657165   9 H  s         
-    24     -0.568618   5 H  s                52      0.557887  12 H  s         
-    20     -0.466753   3 H  s                47     -0.468509  10 C  py        
-
- Vector   20  Occ=0.000000D+00  E= 1.685969D-01
-              MO Center= -2.0D-01,  7.3D-01,  1.0D-01, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.019796  11 H  s                52     -0.923677  12 H  s         
-    46      0.844668  10 C  px               22      0.713921   4 H  s         
-     7      0.663215   1 C  px               31      0.491419   6 C  px        
-    37     -0.479073   8 H  s                24     -0.421136   5 H  s         
-    35      0.383027   7 H  s                 6      0.374491   1 C  s         
-
- Vector   21  Occ=0.000000D+00  E= 1.833363D-01
-              MO Center= -1.9D-01, -8.6D-01, -1.2D-02, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.786351   1 C  s                30     -1.533318   6 C  s         
-    24     -0.865967   5 H  s                20     -0.852949   3 H  s         
-    39      0.772763   9 H  s                22     -0.736213   4 H  s         
-    35      0.713507   7 H  s                37      0.701984   8 H  s         
-    16      0.290656   2 C  px               31     -0.256217   6 C  px        
-
- Vector   22  Occ=0.000000D+00  E= 1.906198D-01
-              MO Center=  7.4D-02, -1.7D-01, -1.9D-01, r^2= 5.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.061419  10 C  s                39      0.902959   9 H  s         
-    33      0.831319   6 C  pz               20      0.703034   3 H  s         
-    35     -0.698906   7 H  s                 9      0.688884   1 C  pz        
-    52     -0.681838  12 H  s                24     -0.673630   5 H  s         
-    50     -0.651863  11 H  s                30     -0.572112   6 C  s         
-
- Vector   23  Occ=0.000000D+00  E= 1.995027D-01
-              MO Center=  3.2D-02,  3.5D-01,  1.7D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.483378  10 C  s                50     -0.896360  11 H  s         
-    30     -0.828067   6 C  s                52     -0.821997  12 H  s         
-    24      0.689283   5 H  s                 9     -0.681024   1 C  pz        
-    37      0.666184   8 H  s                35      0.627872   7 H  s         
-    20     -0.584546   3 H  s                33     -0.561287   6 C  pz        
-
- Vector   24  Occ=0.000000D+00  E= 2.079811D-01
-              MO Center= -6.5D-02, -1.1D+00, -1.5D-01, r^2= 4.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.090141   3 H  s                39     -1.027727   9 H  s         
-    35      0.975393   7 H  s                33     -0.955887   6 C  pz        
-     9      0.949553   1 C  pz               24     -0.852366   5 H  s         
-    15      0.278628   2 C  s                30     -0.251723   6 C  s         
-     5      0.244898   1 C  pz               37      0.242895   8 H  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.355190D-01
-              MO Center= -5.7D-02,  2.4D-01,  1.3D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.080000   4 H  s                37     -1.001308   8 H  s         
-    32      0.884071   6 C  py                8     -0.844365   1 C  py        
-    50     -0.830933  11 H  s                52      0.681690  12 H  s         
-    46     -0.630500  10 C  px               24     -0.600547   5 H  s         
-    30      0.587278   6 C  s                35      0.577343   7 H  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.556357D-01
-              MO Center= -7.8D-02, -3.4D-01, -5.1D-03, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.867074   2 C  s                 6     -1.098813   1 C  s         
-    30     -1.086791   6 C  s                31      1.079648   6 C  px        
-     7     -0.979695   1 C  px               45     -0.737677  10 C  s         
-    17     -0.700256   2 C  py                8     -0.567882   1 C  py        
-    47      0.371962  10 C  py               39      0.338218   9 H  s         
-
- Vector   27  Occ=0.000000D+00  E= 3.451040D-01
-              MO Center=  9.5D-02,  2.2D-01,  1.2D-02, r^2= 4.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.361698   2 C  px               46     -1.494789  10 C  px        
-    30     -1.223112   6 C  s                52      1.152635  12 H  s         
-     6      1.126534   1 C  s                50     -1.100929  11 H  s         
-    31      0.964331   6 C  px                7      0.958448   1 C  px        
-    32     -0.958655   6 C  py                8      0.922763   1 C  py        
-
- Vector   28  Occ=0.000000D+00  E= 4.336850D-01
-              MO Center=  5.3D-02,  1.2D+00,  8.9D-03, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.107476   2 C  py               45     -2.926560  10 C  s         
-    47      2.868473  10 C  py               15      2.331553   2 C  s         
-    31     -0.895989   6 C  px                7      0.854119   1 C  px        
-    37      0.647709   8 H  s                22      0.603242   4 H  s         
-     6      0.463987   1 C  s                 8     -0.428813   1 C  py        
-
- Vector   29  Occ=0.000000D+00  E= 6.500876D-01
-              MO Center= -3.2D-02, -5.6D-01,  2.3D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.615199   6 C  px                8      0.499582   1 C  py        
-     7     -0.480336   1 C  px               27     -0.465862   6 C  px        
-     3      0.426698   1 C  px               21     -0.363316   4 H  s         
-    36     -0.356724   8 H  s                43      0.335617  10 C  py        
-    15      0.316923   2 C  s                 4     -0.311134   1 C  py        
-
-
- center of mass
- --------------
- x =  -0.00631929 y =   0.06364167 z =   0.04630582
-
- moments of inertia (a.u.)
- ------------------
-         198.361396217075          -4.504899967822          17.138087730002
-          -4.504899967822         213.563948205746           0.222744328822
-          17.138087730002           0.222744328822         385.345567987316
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.023319      0.136543      0.136543     -0.296404
-     1   0 1 0     -0.192970     -0.425935     -0.425935      0.658901
-     1   0 0 1     -0.038842     -0.641732     -0.641732      1.244622
-
-     2   2 0 0    -18.890504    -75.072123    -75.072123    131.253742
-     2   1 1 0      0.151214     -1.431192     -1.431192      3.013597
-     2   1 0 1     -0.107297      5.389768      5.389768    -10.886833
-     2   0 2 0    -19.372053    -69.213650    -69.213650    119.055246
-     2   0 1 1     -0.109456      0.037265      0.037265     -0.183987
-     2   0 0 2    -20.739963    -16.681334    -16.681334     12.622704
-
-
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.443514  -1.231306   0.251177    0.001037  -0.001491  -0.001746
-   2 C      -0.005194   0.263237   0.137119    0.001073  -0.002070  -0.000998
-   3 H      -2.763933  -2.281273  -1.517572   -0.002024  -0.001655  -0.000795
-   4 H      -4.048832   0.025601   0.555207    0.002825  -0.000140  -0.000730
-   5 H      -2.376847  -2.630271   1.778013    0.000493  -0.000153  -0.001250
-   6 C       2.332318  -1.312407  -0.182734    0.000569  -0.001421   0.002190
-   7 H       2.493742  -2.748220   1.312917    0.001421   0.003129   0.008211
-   8 H       4.061065  -0.180320  -0.177761    0.000763  -0.001530   0.000514
-   9 H       2.050059  -2.087739  -2.080146   -0.011543   0.015433  -0.001114
-  10 C       0.107058   2.768270   0.019812    0.001508  -0.003226  -0.005548
-  11 H      -1.569557   3.916249   0.202498    0.002592  -0.004376   0.002217
-  12 H       1.913888   3.718111  -0.180778    0.001287  -0.002499  -0.000950
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   2 energy=       -156.368650
- string: running bead                     3
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    487.2
-   Time prior to 1st pass:    487.2
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215280
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.932D+05 #integrals = 8.801D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1148074
-
- Grid integrated density:      31.999962796228
- Requested integration accuracy:   0.10E-05
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3513598384 -2.77D+02  7.46D-04  8.69D-04   487.8
- Grid integrated density:      31.999962809818
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     2   -156.3515041198 -1.44D-04  2.64D-04  7.31D-05   488.1
- Grid integrated density:      31.999962818669
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     3   -156.3515046727 -5.53D-07  1.25D-04  7.44D-05   488.4
- Grid integrated density:      31.999962814056
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     4   -156.3515139175 -9.24D-06  2.58D-05  2.57D-06   488.7
- Grid integrated density:      31.999962812190
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     5   -156.3515142269 -3.09D-07  7.00D-06  1.63D-07   489.0
- Grid integrated density:      31.999962812301
- Requested integration accuracy:   0.10E-05
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3515142498 -2.28D-08  1.23D-06  1.79D-09   489.3
- Grid integrated density:      31.999962812370
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     7   -156.3515142501 -2.99D-10  2.99D-07  9.54D-11   489.6
-
-
-         Total DFT energy =     -156.351514250066
-      One electron energy =     -447.031426976216
-           Coulomb energy =      194.794610630049
-    Exchange-Corr. energy =      -24.609669063418
- Nuclear repulsion energy =      120.494971159520
-
- Numeric. integr. density =       31.999962812370
-
-     Total iterative time =      2.4s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009481D+01
-              MO Center=  5.2D-02,  1.5D+00, -6.9D-03, r^2= 3.0D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985296  10 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.134216D-01
-              MO Center=  7.4D-02,  4.9D-02,  2.3D-02, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.341757   2 C  s                30      0.254996   6 C  s         
-     6      0.213327   1 C  s                45      0.183240  10 C  s         
-    11      0.168449   2 C  s                10     -0.163178   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.932770D-01
-              MO Center= -5.0D-01, -5.3D-01,  7.3D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.540704   1 C  s                30     -0.353212   6 C  s         
-     1     -0.176431   1 C  s                 2      0.166711   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.771203D-01
-              MO Center=  3.2D-01,  4.4D-01,  8.3D-03, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.414961  10 C  s                30      0.386946   6 C  s         
-    13     -0.199109   2 C  py               41     -0.171878  10 C  s         
-    40      0.164386  10 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.162195D-01
-              MO Center=  9.2D-02,  3.7D-01,  5.4D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.476110   2 C  s                45     -0.273265  10 C  s         
-    30     -0.219736   6 C  s                43     -0.199729  10 C  py        
-     6     -0.187357   1 C  s                27     -0.158164   6 C  px        
-     3      0.150726   1 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.567417D-01
-              MO Center=  2.5D-01, -9.0D-02,  3.3D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.200545  10 C  px               29     -0.181545   6 C  pz        
-    34     -0.160487   7 H  s                12      0.153385   2 C  px        
-
- Vector   10  Occ=2.000000D+00  E=-4.450533D-01
-              MO Center=  2.3D-02,  3.1D-01,  5.6D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.234371  10 C  py               13      0.224696   2 C  py        
-     3     -0.184120   1 C  px               27      0.182860   6 C  px        
-    17      0.158979   2 C  py               45     -0.155984  10 C  s         
-
- Vector   11  Occ=2.000000D+00  E=-4.394995D-01
-              MO Center= -6.1D-03, -1.4D-01, -1.6D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.212868   6 C  pz               42      0.189876  10 C  px        
-    38     -0.156930   9 H  s                 5      0.154434   1 C  pz        
-
- Vector   12  Occ=2.000000D+00  E=-3.919228D-01
-              MO Center= -6.2D-01, -8.0D-01, -8.4D-02, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.320734   1 C  pz                9      0.255497   1 C  pz        
-    19     -0.215373   3 H  s                20     -0.201117   3 H  s         
-    29     -0.197398   6 C  pz               33     -0.164152   6 C  pz        
-
- Vector   13  Occ=2.000000D+00  E=-3.722722D-01
-              MO Center= -5.9D-01,  2.6D-02,  1.8D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.287637   1 C  py                8      0.227041   1 C  py        
-    42      0.196980  10 C  px               21      0.177440   4 H  s         
-    23     -0.167237   5 H  s                24     -0.165323   5 H  s         
-    22      0.162457   4 H  s                51      0.156058  12 H  s         
-    52      0.155600  12 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.532395D-01
-              MO Center=  6.0D-01, -3.4D-01,  6.8D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.235345   6 C  py               37      0.212332   8 H  s         
-     3      0.207437   1 C  px               13     -0.202834   2 C  py        
-    36      0.200697   8 H  s                32      0.192595   6 C  py        
-    43      0.171023  10 C  py               27      0.162417   6 C  px        
-     7      0.155246   1 C  px        
-
- Vector   15  Occ=2.000000D+00  E=-3.277945D-01
-              MO Center=  1.9D-01,  1.8D-01,  2.1D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.273338   2 C  px               28      0.215827   6 C  py        
-    16      0.198677   2 C  px               27     -0.188819   6 C  px        
-     3     -0.179511   1 C  px               50      0.174241  11 H  s         
-    32      0.169031   6 C  py               42     -0.163630  10 C  px        
-    49      0.153134  11 H  s                 7     -0.151296   1 C  px        
-
- Vector   16  Occ=2.000000D+00  E=-2.361965D-01
-              MO Center=  4.0D-02,  6.7D-01, -5.4D-04, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.374511  10 C  pz               44      0.346764  10 C  pz        
-    18      0.318838   2 C  pz               14      0.303738   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.710753D-02
-              MO Center= -5.9D-02,  5.6D-01,  4.4D-03, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.639827   2 C  pz               48     -0.628226  10 C  pz        
-    20      0.411661   3 H  s                14      0.376362   2 C  pz        
-    44     -0.326317  10 C  pz               39      0.319431   9 H  s         
-     6     -0.156580   1 C  s                24     -0.155629   5 H  s         
-     9      0.151051   1 C  pz        
-
- Vector   18  Occ=0.000000D+00  E= 1.126925D-01
-              MO Center=  2.1D-01, -5.8D-01, -7.4D-02, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.248664   6 C  s                 6      1.118965   1 C  s         
-    39     -0.796258   9 H  s                35     -0.710949   7 H  s         
-    24     -0.685916   5 H  s                20     -0.585596   3 H  s         
-    45      0.546510  10 C  s                37     -0.510073   8 H  s         
-    22     -0.488665   4 H  s                52     -0.474056  12 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.497409D-01
-              MO Center=  3.8D-01, -1.2D-02,  3.2D-02, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.914820   8 H  s                22      0.894983   4 H  s         
-    32     -0.676537   6 C  py               39     -0.660961   9 H  s         
-    52      0.637464  12 H  s                35     -0.617933   7 H  s         
-     8     -0.527476   1 C  py               45     -0.510019  10 C  s         
-    31     -0.475302   6 C  px               47     -0.463758  10 C  py        
-
- Vector   20  Occ=0.000000D+00  E= 1.697611D-01
-              MO Center= -2.7D-01,  7.3D-01,  1.4D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.039189  11 H  s                52     -0.885762  12 H  s         
-    22      0.845426   4 H  s                46      0.840416  10 C  px        
-     7      0.727835   1 C  px               37     -0.494580   8 H  s         
-    31      0.448728   6 C  px               35      0.409864   7 H  s         
-    24     -0.333740   5 H  s                16      0.309245   2 C  px        
-
- Vector   21  Occ=0.000000D+00  E= 1.802276D-01
-              MO Center= -1.6D-01, -1.0D+00,  3.1D-02, r^2= 5.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.543665   1 C  s                24     -1.308724   5 H  s         
-    30     -1.304992   6 C  s                39      1.018359   9 H  s         
-    37      0.703011   8 H  s                20     -0.576257   3 H  s         
-     8     -0.523087   1 C  py               33      0.506792   6 C  pz        
-     9      0.267491   1 C  pz               16      0.238063   2 C  px        
-
- Vector   22  Occ=0.000000D+00  E= 1.834026D-01
-              MO Center= -1.8D-01, -3.6D-01, -1.8D-01, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.092312   1 C  s                20     -1.054602   3 H  s         
-    35      0.997221   7 H  s                45     -0.836441  10 C  s         
-    33     -0.758629   6 C  pz               52      0.655505  12 H  s         
-     9     -0.629745   1 C  pz               22     -0.603089   4 H  s         
-    39     -0.565584   9 H  s                50      0.497930  11 H  s         
-
- Vector   23  Occ=0.000000D+00  E= 2.018209D-01
-              MO Center=  3.7D-01,  6.1D-01,  1.6D-01, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.594606  10 C  s                30     -1.133479   6 C  s         
-    50     -0.985305  11 H  s                52     -0.897898  12 H  s         
-    37      0.859548   8 H  s                35      0.656454   7 H  s         
-    33     -0.529052   6 C  pz                9     -0.491582   1 C  pz        
-    24      0.484001   5 H  s                17     -0.458270   2 C  py        
-
- Vector   24  Occ=0.000000D+00  E= 2.105624D-01
-              MO Center= -3.7D-01, -9.7D-01, -1.7D-01, r^2= 4.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.221810   3 H  s                 9      1.049503   1 C  pz        
-    35      0.853724   7 H  s                39     -0.855684   9 H  s         
-    33     -0.792957   6 C  pz               24     -0.771999   5 H  s         
-    22     -0.545542   4 H  s                30     -0.499993   6 C  s         
-    15      0.465466   2 C  s                37      0.395734   8 H  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.354327D-01
-              MO Center= -1.7D-01,  2.3D-01,  2.3D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.061480   4 H  s                50     -0.934013  11 H  s         
-    37     -0.880746   8 H  s                32      0.872621   6 C  py        
-     8     -0.843488   1 C  py               24     -0.722109   5 H  s         
-    30      0.698220   6 C  s                35      0.697524   7 H  s         
-    46     -0.640510  10 C  px               52      0.619937  12 H  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.600964D-01
-              MO Center= -1.6D-01, -3.3D-01,  2.1D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.864769   2 C  s                 6     -1.140232   1 C  s         
-    31      1.105121   6 C  px               30     -1.049085   6 C  s         
-     7     -0.972503   1 C  px               45     -0.726085  10 C  s         
-    17     -0.705829   2 C  py                8     -0.656873   1 C  py        
-    39      0.390122   9 H  s                37     -0.384163   8 H  s         
-
- Vector   27  Occ=0.000000D+00  E= 3.424629D-01
-              MO Center=  1.7D-01,  2.6D-01,  8.2D-03, r^2= 4.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.331971   2 C  px               46     -1.490685  10 C  px        
-    30     -1.299104   6 C  s                52      1.193257  12 H  s         
-     6      1.111054   1 C  s                50     -1.080124  11 H  s         
-    31      1.018105   6 C  px                7      0.910624   1 C  px        
-     8      0.902423   1 C  py               32     -0.895628   6 C  py        
-
- Vector   28  Occ=0.000000D+00  E= 4.242154D-01
-              MO Center=  5.7D-02,  1.2D+00, -4.3D-03, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.086176   2 C  py               45     -2.966033  10 C  s         
-    47      2.801870  10 C  py               15      2.334856   2 C  s         
-    31     -0.857604   6 C  px                7      0.845478   1 C  px        
-    37      0.624059   8 H  s                22      0.540476   4 H  s         
-     6      0.496463   1 C  s                52     -0.395536  12 H  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.506137D-01
-              MO Center= -4.4D-02, -5.9D-01,  4.6D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.672224   6 C  px                8      0.560158   1 C  py        
-    27     -0.470504   6 C  px                7     -0.445765   1 C  px        
-     3      0.422621   1 C  px               21     -0.360324   4 H  s         
-    15      0.346306   2 C  s                36     -0.346203   8 H  s         
-    43      0.323364  10 C  py                4     -0.314846   1 C  py        
-
-
- center of mass
- --------------
- x =  -0.01436150 y =   0.08315372 z =   0.08508444
-
- moments of inertia (a.u.)
- ------------------
-         195.921849364681          -8.855123893618          15.039532116319
-          -8.855123893618         211.137352381643           4.159180047498
-          15.039532116319           4.159180047498         379.876670174464
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.042030      0.281253      0.281253     -0.604536
-     1   0 1 0     -0.190264     -0.799430     -0.799430      1.408596
-     1   0 0 1     -0.052893     -1.199398     -1.199398      2.345903
-
-     2   2 0 0    -18.961557    -74.111634    -74.111634    129.261711
-     2   1 1 0      0.304918     -2.888696     -2.888696      6.082309
-     2   1 0 1      0.045057      4.736885      4.736885     -9.428713
-     2   0 2 0    -19.674358    -68.306534    -68.306534    116.938709
-     2   0 1 1     -0.331865      1.207719      1.207719     -2.747302
-     2   0 0 2    -20.676133    -16.823345    -16.823345     12.970558
-
-
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.430064  -1.262678   0.274495    0.002055  -0.002973  -0.003813
-   2 C      -0.022763   0.282372   0.258067    0.003053  -0.005846  -0.006316
-   3 H      -2.789849  -2.161271  -1.574146   -0.003742  -0.003087  -0.001703
-   4 H      -4.023544  -0.040501   0.710530    0.006088  -0.000019  -0.001359
-   5 H      -2.325627  -2.792600   1.664558    0.000708  -0.000550  -0.002138
-   6 C       2.320992  -1.244920  -0.115210    0.002609  -0.004594   0.004770
-   7 H       2.450495  -2.813018   1.265209    0.002951   0.003983   0.020350
-   8 H       4.058171  -0.135550   0.048275    0.002085  -0.002458   0.001757
-   9 H       1.856106  -1.511581  -2.141776   -0.026998   0.033415  -0.003024
-  10 C       0.098932   2.769854  -0.013224    0.002965  -0.005481  -0.012240
-  11 H      -1.559947   3.920782   0.189921    0.005602  -0.008262   0.005310
-  12 H       1.927080   3.674569  -0.241437    0.002625  -0.004127  -0.001594
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   3 energy=       -156.351514
- string: running bead                     4
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    490.3
-   Time prior to 1st pass:    490.3
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 172519
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.949D+05 #integrals = 8.837D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1149969
-
- Grid integrated density:      32.000035004854
- Requested integration accuracy:   0.10E-05
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2986616246 -2.77D+02  1.21D-03  2.56D-03   490.9
- Grid integrated density:      32.000034936331
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     2   -156.2991708047 -5.09D-04  5.60D-04  3.39D-04   491.2
- Grid integrated density:      32.000034943253
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     3   -156.2991757780 -4.97D-06  2.80D-04  3.18D-04   491.5
- Grid integrated density:      32.000034944783
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     4   -156.2992162080 -4.04D-05  6.29D-05  1.30D-05   491.8
- Grid integrated density:      32.000034945291
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     5   -156.2992177471 -1.54D-06  2.30D-05  1.53D-06   492.1
- Grid integrated density:      32.000034945288
- Requested integration accuracy:   0.10E-05
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2992179573 -2.10D-07  4.40D-06  3.07D-08   492.4
- Grid integrated density:      32.000034945629
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     7   -156.2992179621 -4.79D-09  1.71D-06  2.06D-09   492.7
-
-
-         Total DFT energy =     -156.299217962055
-      One electron energy =     -447.329341169157
-           Coulomb energy =      194.900837392091
-    Exchange-Corr. energy =      -24.570638672006
- Nuclear repulsion energy =      120.699924487016
-
- Numeric. integr. density =       32.000034945629
-
-     Total iterative time =      2.4s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.008942D+01
-              MO Center=  4.4D-02,  1.5D+00, -6.5D-02, r^2= 2.9D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985448  10 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.253151D-01
-              MO Center=  1.1D-01,  4.7D-02, -8.6D-03, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.378159   2 C  s                30      0.243112   6 C  s         
-     6      0.191136   1 C  s                10     -0.166474   2 C  s         
-    11      0.164754   2 C  s                45      0.159414  10 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.971571D-01
-              MO Center= -6.8D-01, -4.8D-01,  9.3D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.562673   1 C  s                30     -0.282573   6 C  s         
-     1     -0.183954   1 C  s                 2      0.174002   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.723842D-01
-              MO Center=  3.7D-01,  4.9D-01,  1.8D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.417764  10 C  s                30      0.401763   6 C  s         
-    13     -0.201002   2 C  py               41     -0.169957  10 C  s         
-    40      0.163829  10 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.200642D-01
-              MO Center=  3.1D-01,  1.7D-01,  7.9D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.470310   2 C  s                30     -0.271354   6 C  s         
-    45     -0.268617  10 C  s                 6     -0.181143   1 C  s         
-    27     -0.174798   6 C  px               43     -0.170701  10 C  py        
-
- Vector    9  Occ=2.000000D+00  E=-4.688981D-01
-              MO Center=  1.6D-01, -1.7D-01, -1.1D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.174476   6 C  pz               42     -0.171495  10 C  px        
-    12     -0.153885   2 C  px        
-
- Vector   10  Occ=2.000000D+00  E=-4.460161D-01
-              MO Center= -4.3D-02,  2.5D-01,  1.0D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.228918  10 C  py               13      0.222908   2 C  py        
-    27      0.183961   6 C  px                3     -0.181535   1 C  px        
-    45     -0.182376  10 C  s                17      0.173034   2 C  py        
-
- Vector   11  Occ=2.000000D+00  E=-4.308367D-01
-              MO Center= -3.4D-01,  7.8D-02,  1.8D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.207322   1 C  pz               42      0.206195  10 C  px        
-     9      0.160254   1 C  pz               23      0.154901   5 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.921748D-01
-              MO Center= -6.2D-01, -4.6D-01, -9.7D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.276178   1 C  pz                9      0.222291   1 C  pz        
-    19     -0.201704   3 H  s                20     -0.188571   3 H  s         
-    29     -0.168686   6 C  pz        
-
- Vector   13  Occ=2.000000D+00  E=-3.735411D-01
-              MO Center= -3.9D-01,  1.0D-01,  1.8D-01, r^2= 3.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.264304   1 C  py               42      0.222655  10 C  px        
-     8      0.209498   1 C  py               23     -0.179896   5 H  s         
-    24     -0.175998   5 H  s                51      0.168761  12 H  s         
-    52      0.164933  12 H  s                46      0.158897  10 C  px        
-
- Vector   14  Occ=2.000000D+00  E=-3.520168D-01
-              MO Center=  3.9D-01, -2.7D-01,  1.1D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.248640   1 C  px               37      0.212261   8 H  s         
-    27      0.196005   6 C  px                7      0.193135   1 C  px        
-    36      0.190932   8 H  s                12     -0.179993   2 C  px        
-    28      0.176262   6 C  py               13     -0.163353   2 C  py        
-    31      0.154269   6 C  px        
-
- Vector   15  Occ=2.000000D+00  E=-3.230231D-01
-              MO Center=  3.1D-01, -2.3D-02, -1.7D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.233469   2 C  px               28      0.231802   6 C  py        
-    16      0.182432   2 C  px               32      0.181804   6 C  py        
-    39     -0.167558   9 H  s                27     -0.150178   6 C  px        
-
- Vector   16  Occ=2.000000D+00  E=-2.165904D-01
-              MO Center=  2.0D-01,  6.1D-01, -1.1D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.380380  10 C  pz               44      0.340311  10 C  pz        
-    18      0.302946   2 C  pz               14      0.260848   2 C  pz        
-    33     -0.205601   6 C  pz               29     -0.185521   6 C  pz        
-    39      0.182492   9 H  s         
-
- Vector   17  Occ=0.000000D+00  E= 3.371686D-02
-              MO Center= -8.2D-02,  5.3D-01, -6.9D-02, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.683746   2 C  pz               48     -0.595077  10 C  pz        
-    20      0.447851   3 H  s                14      0.381991   2 C  pz        
-    39      0.373612   9 H  s                44     -0.301964  10 C  pz        
-     6     -0.184435   1 C  s                45      0.174735  10 C  s         
-     9      0.163866   1 C  pz        
-
- Vector   18  Occ=0.000000D+00  E= 7.723057D-02
-              MO Center=  7.6D-01, -6.8D-01, -4.8D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.108839   6 C  s                39     -1.091077   9 H  s         
-    35     -0.626166   7 H  s                 6      0.507448   1 C  s         
-    33     -0.451830   6 C  pz               24     -0.383194   5 H  s         
-    20     -0.335158   3 H  s                32     -0.330653   6 C  py        
-    15      0.288247   2 C  s                45      0.283173  10 C  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.369695D-01
-              MO Center= -5.8D-02,  2.4D-01,  9.1D-02, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.283798   1 C  s                22     -0.971912   4 H  s         
-    37     -0.880438   8 H  s                52     -0.727359  12 H  s         
-    45      0.631482  10 C  s                31      0.521943   6 C  px        
-    47      0.502911  10 C  py               24     -0.480595   5 H  s         
-    50     -0.455631  11 H  s                39      0.445559   9 H  s         
-
- Vector   20  Occ=0.000000D+00  E= 1.642140D-01
-              MO Center=  5.1D-01, -6.5D-01,  2.2D-01, r^2= 4.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.062482   7 H  s                24      0.879474   5 H  s         
-    37     -0.776287   8 H  s                33     -0.729336   6 C  pz        
-    32      0.708996   6 C  py               39     -0.687349   9 H  s         
-     8      0.571043   1 C  py               50      0.515500  11 H  s         
-    46      0.357272  10 C  px                9     -0.338909   1 C  pz        
-
- Vector   21  Occ=0.000000D+00  E= 1.692628D-01
-              MO Center= -7.1D-01,  2.5D-01,  2.5D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.988611   4 H  s                24     -0.910911   5 H  s         
-    52     -0.837062  12 H  s                50      0.815438  11 H  s         
-     7      0.778187   1 C  px               46      0.720012  10 C  px        
-     8     -0.518289   1 C  py               30     -0.337909   6 C  s         
-    31      0.337020   6 C  px               16      0.291528   2 C  px        
-
- Vector   22  Occ=0.000000D+00  E= 1.793697D-01
-              MO Center= -3.7D-01, -5.8D-01, -9.0D-02, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.704439   1 C  s                20     -1.173109   3 H  s         
-    30     -0.837747   6 C  s                35      0.802659   7 H  s         
-    24     -0.713058   5 H  s                45     -0.607618  10 C  s         
-    52      0.544014  12 H  s                37      0.529670   8 H  s         
-    22     -0.435624   4 H  s                33     -0.416562   6 C  pz        
-
- Vector   23  Occ=0.000000D+00  E= 2.006739D-01
-              MO Center=  8.5D-01,  5.8D-01,  1.5D-01, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.501141   6 C  s                45     -1.462122  10 C  s         
-    37     -1.047530   8 H  s                50      0.957287  11 H  s         
-    52      0.900246  12 H  s                35     -0.799304   7 H  s         
-    33      0.530438   6 C  pz               15     -0.453705   2 C  s         
-    17      0.439419   2 C  py               47     -0.409601  10 C  py        
-
- Vector   24  Occ=0.000000D+00  E= 2.091620D-01
-              MO Center= -1.1D+00, -5.0D-01, -1.5D-01, r^2= 4.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.326673   3 H  s                 9      1.202582   1 C  pz        
-    45     -0.865515  10 C  s                22     -0.838512   4 H  s         
-    24     -0.792951   5 H  s                15      0.484994   2 C  s         
-    50      0.485088  11 H  s                39     -0.458391   9 H  s         
-    18     -0.408923   2 C  pz               35      0.390272   7 H  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.380893D-01
-              MO Center= -1.8D-01,  2.8D-01,  2.4D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.050183  11 H  s                22     -0.945749   4 H  s         
-    32     -0.866763   6 C  py                8      0.800159   1 C  py        
-    24      0.795345   5 H  s                37      0.780649   8 H  s         
-    35     -0.745668   7 H  s                46      0.708426  10 C  px        
-    52     -0.649757  12 H  s                30     -0.641096   6 C  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.564169D-01
-              MO Center= -2.9D-01, -3.3D-01,  1.1D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.841487   2 C  s                 6     -1.232053   1 C  s         
-    31      1.047395   6 C  px                7     -0.994285   1 C  px        
-    30     -0.864923   6 C  s                 8     -0.708717   1 C  py        
-    17     -0.705058   2 C  py               45     -0.703688  10 C  s         
-    37     -0.406490   8 H  s                47      0.369438  10 C  py        
-
- Vector   27  Occ=0.000000D+00  E= 3.420644D-01
-              MO Center=  2.6D-01,  2.7D-01, -6.8D-03, r^2= 4.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.310680   2 C  px               46     -1.455652  10 C  px        
-    30     -1.401306   6 C  s                52      1.185070  12 H  s         
-    31      1.111720   6 C  px                6      1.048813   1 C  s         
-    50     -1.039771  11 H  s                32     -0.934419   6 C  py        
-     8      0.872119   1 C  py                7      0.831135   1 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.128155D-01
-              MO Center=  5.9D-02,  1.2D+00, -4.6D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.016124   2 C  py               45     -2.911499  10 C  s         
-    47      2.682289  10 C  py               15      2.238253   2 C  s         
-    31     -0.859236   6 C  px                7      0.815269   1 C  px        
-    37      0.621817   8 H  s                 6      0.492131   1 C  s         
-    22      0.475738   4 H  s                48     -0.425700  10 C  pz        
-
- Vector   29  Occ=0.000000D+00  E= 6.489465D-01
-              MO Center= -8.9D-02, -5.7D-01,  4.4D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.665282   6 C  px                8      0.597627   1 C  py        
-    27     -0.471810   6 C  px                3      0.413680   1 C  px        
-     7     -0.413405   1 C  px               21     -0.359566   4 H  s         
-    43      0.335340  10 C  py                4     -0.321969   1 C  py        
-    36     -0.317226   8 H  s                15      0.302848   2 C  s         
-
-
- center of mass
- --------------
- x =  -0.02192857 y =   0.10118819 z =   0.07443310
-
- moments of inertia (a.u.)
- ------------------
-         194.568117227017         -11.771029232508          12.591752928135
-         -11.771029232508         210.150253883137          10.665671527581
-          12.591752928135          10.665671527581         376.506696533554
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.095762      0.447315      0.447315     -0.990391
-     1   0 1 0     -0.206058     -1.214407     -1.214407      2.222756
-     1   0 0 1     -0.000134     -1.022176     -1.022176      2.044217
-
-     2   2 0 0    -19.125934    -73.460552    -73.460552    127.795171
-     2   1 1 0      0.509318     -3.947634     -3.947634      8.404586
-     2   1 0 1      0.299151      3.992625      3.992625     -7.686100
-     2   0 2 0    -20.123915    -67.782374    -67.782374    115.440832
-     2   0 1 1     -0.623361      3.154845      3.154845     -6.933051
-     2   0 0 2    -20.786042    -17.058988    -17.058988     13.331935
-
-
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.422774  -1.283590   0.276096    0.002801  -0.004462  -0.005112
-   2 C      -0.028220   0.288835   0.263501    0.011440  -0.017551  -0.023741
-   3 H      -2.874942  -2.037944  -1.613678   -0.003782  -0.002719  -0.001575
-   4 H      -3.977403  -0.085805   0.875075    0.007743   0.000172  -0.001513
-   5 H      -2.267685  -2.912359   1.544878   -0.000218  -0.001657  -0.001999
-   6 C       2.328855  -1.201943  -0.061270    0.010052  -0.010004   0.028991
-   7 H       2.429584  -2.864895   1.262072    0.005412  -0.001396   0.034793
-   8 H       4.065219  -0.099532   0.191830    0.005203  -0.001617   0.003372
-   9 H       1.490548  -0.810980  -2.192688   -0.055742   0.060327  -0.019957
-  10 C       0.083296   2.773331  -0.123434    0.003979  -0.005069  -0.021027
-  11 H      -1.549019   3.918582   0.186844    0.009441  -0.011050   0.009076
-  12 H       1.926363   3.655893  -0.339479    0.003673  -0.004975  -0.001307
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   4 energy=       -156.299218
- string: running bead                     5
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    493.4
-   Time prior to 1st pass:    493.4
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215476
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.949D+05 #integrals = 8.826D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1149087
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2159657277 -2.76D+02  1.06D-03  1.03D-03   494.2
- d= 0,ls=0.0,diis     2   -156.2162198615 -2.54D-04  4.17D-04  4.50D-05   494.5
- d= 0,ls=0.0,diis     3   -156.2161982848  2.16D-05  2.77D-04  2.03D-04   494.8
- d= 0,ls=0.0,diis     4   -156.2162291754 -3.09D-05  4.94D-05  4.79D-06   495.1
- d= 0,ls=0.0,diis     5   -156.2162299168 -7.41D-07  1.34D-05  2.66D-07   495.4
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2162299564 -3.95D-08  3.93D-06  3.28D-08   495.7
- d= 0,ls=0.0,diis     7   -156.2162299617 -5.39D-09  2.37D-06  1.26D-09   496.0
-
-
-         Total DFT energy =     -156.216229961749
-      One electron energy =     -446.146445020984
-           Coulomb energy =      194.249280096464
-    Exchange-Corr. energy =      -24.522721863642
- Nuclear repulsion energy =      120.203656826413
-
- Numeric. integr. density =       31.999998131900
-
-     Total iterative time =      2.5s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.008788D+01
-              MO Center=  3.8D-02,  1.5D+00, -1.4D-01, r^2= 2.9D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985562  10 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.374620D-01
-              MO Center=  9.6D-02,  5.5D-02, -6.1D-02, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.450885   2 C  s                 6      0.185865   1 C  s         
-    10     -0.174694   2 C  s                30      0.175292   6 C  s         
-    11      0.165456   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-7.018749D-01
-              MO Center= -7.7D-01, -4.4D-01,  8.9D-02, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.566058   1 C  s                30     -0.203926   6 C  s         
-     1     -0.186718   1 C  s                 2      0.177375   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.648521D-01
-              MO Center=  4.4D-01,  4.2D-01,  5.0D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.401103   6 C  s                45     -0.403051  10 C  s         
-    13     -0.199883   2 C  py               41     -0.160972  10 C  s         
-    40      0.156894  10 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.321290D-01
-              MO Center=  4.4D-01,  1.2D-01,  7.6D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.465979   2 C  s                30     -0.326931   6 C  s         
-    45     -0.293486  10 C  s                 6     -0.167208   1 C  s         
-    27     -0.154997   6 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.746789D-01
-              MO Center= -1.0D-01, -1.1D-01, -1.9D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.174110   2 C  px               42      0.169414  10 C  px        
-     3     -0.155495   1 C  px               15     -0.153330   2 C  s         
-    16      0.153813   2 C  px        
-
- Vector   10  Occ=2.000000D+00  E=-4.480394D-01
-              MO Center= -6.4D-02,  1.6D-01,  1.2D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.204466   2 C  py               43     -0.202162  10 C  py        
-    45     -0.193738  10 C  s                27      0.191247   6 C  px        
-     4      0.187345   1 C  py               17      0.171541   2 C  py        
-
- Vector   11  Occ=2.000000D+00  E=-4.312985D-01
-              MO Center= -6.5D-01, -2.6D-01,  3.0D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.288614   1 C  pz                9      0.224649   1 C  pz        
-    19     -0.158835   3 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.820052D-01
-              MO Center= -4.7D-01,  7.2D-02,  4.8D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.239051  10 C  py               13      0.225713   2 C  py        
-     4     -0.190700   1 C  py               21     -0.167871   4 H  s         
-    22     -0.166825   4 H  s                 8     -0.154244   1 C  py        
-
- Vector   13  Occ=2.000000D+00  E=-3.748061D-01
-              MO Center=  7.2D-02,  1.2D-01,  1.6D-01, r^2= 4.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.235640  10 C  px                4      0.188305   1 C  py        
-    46      0.168739  10 C  px               28     -0.167278   6 C  py        
-     8      0.152109   1 C  py        
-
- Vector   14  Occ=2.000000D+00  E=-3.575765D-01
-              MO Center=  2.0D-01, -3.0D-02,  7.4D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.213617   1 C  px                7      0.166297   1 C  px        
-    37      0.163947   8 H  s                12     -0.159593   2 C  px        
-    28      0.157841   6 C  py               52      0.153913  12 H  s         
-    13     -0.153110   2 C  py        
-
- Vector   15  Occ=2.000000D+00  E=-3.406039D-01
-              MO Center=  7.3D-02, -7.7D-02, -9.8D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.225446   2 C  px               39     -0.199977   9 H  s         
-    14      0.181584   2 C  pz               27     -0.176995   6 C  px        
-    16      0.166834   2 C  px               28      0.165214   6 C  py        
-     5     -0.159742   1 C  pz               18      0.159851   2 C  pz        
-    20      0.153969   3 H  s         
-
- Vector   16  Occ=2.000000D+00  E=-1.682563D-01
-              MO Center=  5.5D-01,  4.3D-01, -1.8D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.436555  10 C  pz               33     -0.390472   6 C  pz        
-    44      0.338796  10 C  pz               29     -0.278683   6 C  pz        
-    18      0.176787   2 C  pz               39      0.175828   9 H  s         
-    30      0.151153   6 C  s         
-
- Vector   17  Occ=0.000000D+00  E=-1.136887D-02
-              MO Center=  6.9D-01, -7.5D-02, -5.5D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.808296   9 H  s                30     -0.575024   6 C  s         
-    33      0.477217   6 C  pz               48      0.335850  10 C  pz        
-    29      0.286165   6 C  pz               45     -0.281568  10 C  s         
-    38      0.237390   9 H  s                35      0.234383   7 H  s         
-    44      0.218975  10 C  pz                6     -0.153479   1 C  s         
-
- Vector   18  Occ=0.000000D+00  E= 3.420827D-02
-              MO Center= -2.1D-02,  2.0D-01, -4.3D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.804393   9 H  s                18      0.789680   2 C  pz        
-    20      0.512052   3 H  s                48     -0.415005  10 C  pz        
-    14      0.397461   2 C  pz               15     -0.363594   2 C  s         
-     6     -0.211446   1 C  s                44     -0.192421  10 C  pz        
-     9      0.186662   1 C  pz        
-
- Vector   19  Occ=0.000000D+00  E= 1.283424D-01
-              MO Center= -3.3D-01, -1.5D-01,  2.8D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.422423   1 C  s                24     -0.863683   5 H  s         
-    22     -0.850406   4 H  s                37     -0.677824   8 H  s         
-    52     -0.651170  12 H  s                30      0.598303   6 C  s         
-    45      0.596790  10 C  s                35     -0.476127   7 H  s         
-    47      0.477135  10 C  py               31      0.472192   6 C  px        
-
- Vector   20  Occ=0.000000D+00  E= 1.610876D-01
-              MO Center= -3.2D-01, -8.0D-01,  4.9D-01, r^2= 4.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.055452   5 H  s                22     -0.957481   4 H  s         
-    35      0.937803   7 H  s                 8      0.919698   1 C  py        
-    32      0.708959   6 C  py               37     -0.669014   8 H  s         
-    33     -0.378549   6 C  pz                4      0.252346   1 C  py        
-     7     -0.249705   1 C  px                9     -0.237121   1 C  pz        
-
- Vector   21  Occ=0.000000D+00  E= 1.660078D-01
-              MO Center= -1.5D-01,  4.3D-01,  1.9D-01, r^2= 5.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.936679  11 H  s                52     -0.842552  12 H  s         
-     7      0.811492   1 C  px               46      0.750400  10 C  px        
-    22      0.681728   4 H  s                35      0.620716   7 H  s         
-    37     -0.513140   8 H  s                24     -0.470970   5 H  s         
-    15     -0.433391   2 C  s                 6      0.411894   1 C  s         
-
- Vector   22  Occ=0.000000D+00  E= 1.778777D-01
-              MO Center= -3.1D-01, -3.8D-01, -1.5D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.768445   1 C  s                20     -1.171179   3 H  s         
-    30     -0.853081   6 C  s                37      0.677742   8 H  s         
-    45     -0.648379  10 C  s                24     -0.644881   5 H  s         
-    52      0.634183  12 H  s                35      0.628609   7 H  s         
-    22     -0.506755   4 H  s                15     -0.470951   2 C  s         
-
- Vector   23  Occ=0.000000D+00  E= 2.019031D-01
-              MO Center=  4.5D-01, -2.6D-01,  1.1D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.683817   6 C  s                37     -0.949991   8 H  s         
-    35     -0.912516   7 H  s                45     -0.872424  10 C  s         
-    20     -0.833586   3 H  s                 9     -0.724592   1 C  pz        
-    15     -0.714914   2 C  s                50      0.631806  11 H  s         
-    52      0.560765  12 H  s                24      0.460703   5 H  s         
-
- Vector   24  Occ=0.000000D+00  E= 2.070855D-01
-              MO Center= -7.2D-01,  4.1D-01, -8.1D-02, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.547766  10 C  s                20     -1.069166   3 H  s         
-     9     -0.983864   1 C  pz               50     -0.913893  11 H  s         
-    52     -0.812850  12 H  s                22      0.769313   4 H  s         
-    24      0.598271   5 H  s                15     -0.391417   2 C  s         
-    18      0.392182   2 C  pz               30     -0.351505   6 C  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.448525D-01
-              MO Center= -3.2D-01, -2.1D-01,  1.8D-01, r^2= 3.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.763494   2 C  s                 6     -1.133679   1 C  s         
-     7     -0.982220   1 C  px               31      0.895842   6 C  px        
-    45     -0.865604  10 C  s                30     -0.772666   6 C  s         
-     8     -0.592159   1 C  py               50      0.562261  11 H  s         
-    17     -0.488853   2 C  py               47      0.385832  10 C  py        
-
- Vector   26  Occ=0.000000D+00  E= 2.469075D-01
-              MO Center=  2.7D-01,  3.2D-01,  2.6D-01, r^2= 6.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.017892  11 H  s                37      0.970230   8 H  s         
-    35     -0.910098   7 H  s                32     -0.899610   6 C  py        
-    52     -0.892560  12 H  s                46      0.838440  10 C  px        
-    22     -0.757696   4 H  s                24      0.756908   5 H  s         
-     8      0.708794   1 C  py               30     -0.391628   6 C  s         
-
- Vector   27  Occ=0.000000D+00  E= 3.511462D-01
-              MO Center=  3.6D-01,  1.6D-01,  5.8D-02, r^2= 4.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.343776   2 C  px               30     -1.408705   6 C  s         
-    46     -1.311976  10 C  px               15      1.245825   2 C  s         
-    32     -1.217393   6 C  py               31      1.058703   6 C  px        
-    52      0.991775  12 H  s                50     -0.972481  11 H  s         
-     6      0.948502   1 C  s                 7      0.859721   1 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.051447D-01
-              MO Center=  1.5D-01,  9.3D-01, -6.2D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.824038   2 C  py               45     -2.374523  10 C  s         
-    47      2.369841  10 C  py               15      1.468451   2 C  s         
-    31     -1.233948   6 C  px               37      0.774711   8 H  s         
-    30      0.741732   6 C  s                 7      0.699042   1 C  px        
-    52     -0.527356  12 H  s                 8     -0.508091   1 C  py        
-
- Vector   29  Occ=0.000000D+00  E= 6.471566D-01
-              MO Center= -2.3D-01, -3.8D-01,  5.5D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.571389   1 C  py               31      0.511654   6 C  px        
-     7     -0.462938   1 C  px               27     -0.436401   6 C  px        
-    43      0.397388  10 C  py                3      0.389471   1 C  px        
-    47     -0.388352  10 C  py               21     -0.380240   4 H  s         
-     4     -0.354550   1 C  py               23      0.306691   5 H  s         
-
-
- center of mass
- --------------
- x =  -0.00819028 y =   0.09842126 z =   0.05658519
-
- moments of inertia (a.u.)
- ------------------
-         196.234650182176         -11.251720539465           5.667968020752
-         -11.251720539465         213.810146675044          20.931756960246
-           5.667968020752          20.931756960246         379.791150985271
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.254048      0.291377      0.291377     -0.836802
-     1   0 1 0     -0.247486     -1.358928     -1.358928      2.470369
-     1   0 0 1     -0.013571     -0.792898     -0.792898      1.572225
-
-     2   2 0 0    -19.472872    -74.062451    -74.062451    128.652030
-     2   1 1 0      0.859217     -3.898738     -3.898738      8.656693
-     2   1 0 1      0.132260      1.893963      1.893963     -3.655666
-     2   0 2 0    -20.793064    -68.166346    -68.166346    115.539628
-     2   0 1 1     -0.506292      6.263249      6.263249    -13.032791
-     2   0 0 2    -20.703766    -17.401895    -17.401895     14.100023
-
-
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.425874  -1.284938   0.274009    0.001600  -0.002634  -0.001357
-   2 C       0.029530   0.224177   0.120668    0.010203  -0.019600  -0.006304
-   3 H      -2.965286  -1.961455  -1.608768    0.000214   0.000354  -0.000929
-   4 H      -3.936768  -0.077877   0.978783    0.002858  -0.000768  -0.001181
-   5 H      -2.246965  -2.942747   1.499182   -0.001803  -0.001917  -0.001350
-   6 C       2.388403  -1.217880   0.143715    0.000469  -0.001265   0.023968
-   7 H       2.437868  -2.916307   1.338657    0.003031   0.003469   0.021792
-   8 H       4.088126  -0.075124   0.229575   -0.000335  -0.000267  -0.000024
-   9 H       1.019889  -0.188444  -2.271927   -0.032382   0.042306  -0.025095
-  10 C       0.072477   2.787296  -0.271674    0.003608  -0.005977  -0.019962
-  11 H      -1.538348   3.908301   0.200369    0.010338  -0.007843   0.010863
-  12 H       1.917469   3.672090  -0.393954    0.002199  -0.005856  -0.000421
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   5 energy=       -156.216230
- string: running bead                     6
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    496.6
-   Time prior to 1st pass:    496.6
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215413
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.948D+05 #integrals = 8.840D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =    918998
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2153227339 -2.76D+02  9.31D-04  9.08D-04   497.4
- d= 0,ls=0.0,diis     2   -156.2155311554 -2.08D-04  3.43D-04  3.10D-05   497.9
- d= 0,ls=0.0,diis     3   -156.2155175176  1.36D-05  2.30D-04  1.31D-04   499.3
- d= 0,ls=0.0,diis     4   -156.2155373843 -1.99D-05  4.51D-05  4.50D-06   500.1
- d= 0,ls=0.0,diis     5   -156.2155380583 -6.74D-07  1.16D-05  2.27D-07   500.5
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2155380911 -3.28D-08  3.25D-06  2.25D-08   500.8
- d= 0,ls=0.0,diis     7   -156.2155380948 -3.67D-09  1.93D-06  9.09D-10   501.1
-
-
-         Total DFT energy =     -156.215538094775
-      One electron energy =     -446.122818274441
-           Coulomb energy =      194.237000063852
-    Exchange-Corr. energy =      -24.522599052149
- Nuclear repulsion energy =      120.192879167963
-
- Numeric. integr. density =       31.999995371773
-
-     Total iterative time =      4.5s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.008810D+01
-              MO Center=  1.3D+00, -6.3D-01,  2.1D-01, r^2= 2.9D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985563   6 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.375748D-01
-              MO Center=  7.0D-02,  9.9D-02, -7.0D-02, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.451865   2 C  s                 6      0.185972   1 C  s         
-    10     -0.174798   2 C  s                45      0.174071  10 C  s         
-    11      0.165482   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-7.019190D-01
-              MO Center= -8.1D-01, -3.7D-01,  7.7D-02, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.566041   1 C  s                45     -0.202289  10 C  s         
-     1     -0.186754   1 C  s                 2      0.177426   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.647628D-01
-              MO Center=  5.4D-01,  2.5D-01,  7.8D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.402684   6 C  s                45     -0.401196  10 C  s         
-    13     -0.175209   2 C  py               26      0.160721   6 C  s         
-    25     -0.156671   6 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.322994D-01
-              MO Center=  2.8D-01,  4.0D-01,  2.9D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.465855   2 C  s                45     -0.327494  10 C  s         
-    30     -0.294148   6 C  s                43     -0.179000  10 C  py        
-     6     -0.166835   1 C  s         
-
- Vector    9  Occ=2.000000D+00  E=-4.747441D-01
-              MO Center= -1.8D-01,  1.4D-02, -4.0D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.185731   1 C  px               15      0.154024   2 C  s         
-    42     -0.152440  10 C  px        
-
- Vector   10  Occ=2.000000D+00  E=-4.480349D-01
-              MO Center=  5.1D-02, -4.4D-02,  1.5D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.217437   1 C  py               27      0.203865   6 C  px        
-    30      0.193384   6 C  s                42     -0.158316  10 C  px        
-     8      0.153307   1 C  py               13      0.151515   2 C  py        
-
- Vector   11  Occ=2.000000D+00  E=-4.313902D-01
-              MO Center= -5.9D-01, -3.6D-01,  4.7D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.268037   1 C  pz                9      0.209390   1 C  pz        
-    28      0.172041   6 C  py               19     -0.158822   3 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.818364D-01
-              MO Center= -2.2D-01, -3.7D-01,  1.2D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.181853   1 C  pz               28     -0.182167   6 C  py        
-    23      0.168571   5 H  s                27      0.168545   6 C  px        
-    24      0.167536   5 H  s                43     -0.161649  10 C  py        
-    12     -0.159107   2 C  px                9      0.150111   1 C  pz        
-
- Vector   13  Occ=2.000000D+00  E=-3.748374D-01
-              MO Center=  9.3D-02,  1.1D-01,  1.6D-01, r^2= 4.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.226867  10 C  px                4      0.202513   1 C  py        
-    28     -0.192367   6 C  py               46      0.166699  10 C  px        
-     8      0.163005   1 C  py        
-
- Vector   14  Occ=2.000000D+00  E=-3.577178D-01
-              MO Center=  2.7D-02,  2.6D-01,  2.4D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.225392   1 C  px               12     -0.226398   2 C  px        
-    42      0.198640  10 C  px                7      0.178042   1 C  px        
-    27      0.173917   6 C  px               52      0.162257  12 H  s         
-    46      0.158051  10 C  px               37      0.153892   8 H  s         
-    16     -0.151702   2 C  px        
-
- Vector   15  Occ=2.000000D+00  E=-3.409685D-01
-              MO Center= -5.1D-02,  1.3D-01, -1.3D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.245381   2 C  py               43     -0.205175  10 C  py        
-    39     -0.199368   9 H  s                17      0.185078   2 C  py        
-    20      0.154656   3 H  s                29      0.154095   6 C  pz        
-    44      0.151138  10 C  pz        
-
- Vector   16  Occ=2.000000D+00  E=-1.676235D-01
-              MO Center=  6.3D-01,  2.9D-01, -1.6D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.413203  10 C  pz               33      0.409982   6 C  pz        
-    29      0.311347   6 C  pz               44     -0.308971  10 C  pz        
-    18      0.191104   2 C  pz               39      0.173325   9 H  s         
-    32      0.168786   6 C  py               28      0.150262   6 C  py        
-    45      0.150142  10 C  s         
-
- Vector   17  Occ=0.000000D+00  E=-1.224320D-02
-              MO Center=  3.4D-01,  5.4D-01, -6.5D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.802990   9 H  s                45     -0.569854  10 C  s         
-    48      0.479390  10 C  pz               33      0.331395   6 C  pz        
-    44      0.284645  10 C  pz               30     -0.282770   6 C  s         
-    38      0.237438   9 H  s                50      0.231199  11 H  s         
-    29      0.225069   6 C  pz                6     -0.152546   1 C  s         
-
- Vector   18  Occ=0.000000D+00  E= 3.436986D-02
-              MO Center=  1.8D-01, -1.5D-01, -3.7D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.811599   9 H  s                18      0.796431   2 C  pz        
-    20      0.513026   3 H  s                14      0.395468   2 C  pz        
-    33     -0.391166   6 C  pz               15     -0.370102   2 C  s         
-     6     -0.212492   1 C  s                 9      0.192085   1 C  pz        
-    29     -0.170675   6 C  pz        
-
- Vector   19  Occ=0.000000D+00  E= 1.282947D-01
-              MO Center= -3.7D-01, -8.8D-02,  2.7D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.422592   1 C  s                22     -0.860387   4 H  s         
-    24     -0.855238   5 H  s                52     -0.676299  12 H  s         
-    37     -0.650318   8 H  s                30      0.597081   6 C  s         
-    45      0.598232  10 C  s                47      0.505771  10 C  py        
-    50     -0.476756  11 H  s                20     -0.466225   3 H  s         
-
- Vector   20  Occ=0.000000D+00  E= 1.612412D-01
-              MO Center= -9.6D-01,  2.6D-01,  3.1D-01, r^2= 4.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.071206   4 H  s                24     -0.960384   5 H  s         
-    50      0.923097  11 H  s                46      0.712211  10 C  px        
-     8     -0.706941   1 C  py                7      0.691288   1 C  px        
-    52     -0.665957  12 H  s                47     -0.315658  10 C  py        
-     6      0.209090   1 C  s                15     -0.206617   2 C  s         
-
- Vector   21  Occ=0.000000D+00  E= 1.659658D-01
-              MO Center=  2.3D-01, -2.0D-01,  3.0D-01, r^2= 5.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.939549   7 H  s                37     -0.837995   8 H  s         
-     8      0.742738   1 C  py               24      0.662695   5 H  s         
-    32      0.651798   6 C  py               50      0.635383  11 H  s         
-    52     -0.518290  12 H  s                46      0.480044  10 C  px        
-    22     -0.464418   4 H  s                15     -0.444044   2 C  s         
-
- Vector   22  Occ=0.000000D+00  E= 1.778423D-01
-              MO Center= -4.9D-01, -6.6D-02, -2.0D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.767648   1 C  s                20     -1.173105   3 H  s         
-    45     -0.847369  10 C  s                52      0.674128  12 H  s         
-    30     -0.650400   6 C  s                37      0.643971   8 H  s         
-    22     -0.629798   4 H  s                50      0.630064  11 H  s         
-    24     -0.520809   5 H  s                15     -0.473754   2 C  s         
-
- Vector   23  Occ=0.000000D+00  E= 2.021386D-01
-              MO Center= -3.9D-02,  6.0D-01, -3.1D-02, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.687537  10 C  s                52     -0.952386  12 H  s         
-    50     -0.916160  11 H  s                30     -0.875217   6 C  s         
-    20     -0.830279   3 H  s                 9     -0.736803   1 C  pz        
-    15     -0.707968   2 C  s                35      0.631878   7 H  s         
-    37      0.564196   8 H  s                22      0.460908   4 H  s         
-
- Vector   24  Occ=0.000000D+00  E= 2.069336D-01
-              MO Center= -4.7D-02, -7.6D-01,  1.2D-01, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.547734   6 C  s                20     -1.071082   3 H  s         
-     9     -1.000806   1 C  pz               35     -0.911722   7 H  s         
-    37     -0.811129   8 H  s                24      0.769750   5 H  s         
-    22      0.599031   4 H  s                15     -0.396322   2 C  s         
-    45     -0.347682  10 C  s                16     -0.328812   2 C  px        
-
- Vector   25  Occ=0.000000D+00  E= 2.447058D-01
-              MO Center= -3.9D-01, -8.5D-02,  1.6D-01, r^2= 3.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.761180   2 C  s                 6     -1.123372   1 C  s         
-     7     -0.951168   1 C  px               30     -0.865042   6 C  s         
-    45     -0.789944  10 C  s                47      0.746864  10 C  py        
-     8     -0.633402   1 C  py               16     -0.610856   2 C  px        
-    35      0.598224   7 H  s                31      0.549808   6 C  px        
-
- Vector   26  Occ=0.000000D+00  E= 2.470713D-01
-              MO Center=  3.3D-01,  2.2D-01,  2.8D-01, r^2= 6.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.999495   7 H  s                52      0.986127  12 H  s         
-    46     -0.924294  10 C  px               50     -0.925300  11 H  s         
-    37     -0.889512   8 H  s                24     -0.761130   5 H  s         
-    32      0.758640   6 C  py               22      0.748426   4 H  s         
-     8     -0.593651   1 C  py                7      0.515566   1 C  px        
-
- Vector   27  Occ=0.000000D+00  E= 3.511660D-01
-              MO Center=  2.7D-01,  3.1D-01,  3.4D-02, r^2= 4.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.751972   2 C  py               16      1.574358   2 C  px        
-    47      1.518859  10 C  py               32     -1.420717   6 C  py        
-    45     -1.407935  10 C  s                15      1.250986   2 C  s         
-     7      1.138054   1 C  px               37      0.989133   8 H  s         
-    35     -0.971505   7 H  s                 6      0.945386   1 C  s         
-
- Vector   28  Occ=0.000000D+00  E= 4.049378D-01
-              MO Center=  8.4D-01, -2.6D-01,  1.4D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.361666   6 C  s                16      2.218697   2 C  px        
-    31      2.221697   6 C  px               17     -1.796566   2 C  py        
-    15      1.451305   2 C  s                47     -0.949266  10 C  py        
-    32     -0.904310   6 C  py                8      0.840852   1 C  py        
-    46     -0.796756  10 C  px               52      0.775682  12 H  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.471490D-01
-              MO Center= -4.8D-01,  5.7D-02, -1.9D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.640445   1 C  py                4     -0.483783   1 C  py        
-    46     -0.476722  10 C  px               31      0.409919   6 C  px        
-    27     -0.391026   6 C  px               23      0.381731   5 H  s         
-    42      0.374181  10 C  px               47     -0.313362  10 C  py        
-    21     -0.304676   4 H  s                43      0.300907  10 C  py        
-
-
- center of mass
- --------------
- x =   0.00647752 y =   0.07344930 z =   0.06055703
-
- moments of inertia (a.u.)
- ------------------
-         197.135484285099         -13.071575548806          -2.439610076684
-         -13.071575548806         217.784894066794          34.717375146738
-          -2.439610076684          34.717375146738         375.160527644156
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.337993      0.143938      0.143938     -0.625869
-     1   0 1 0     -0.107851     -1.111007     -1.111007      2.114163
-     1   0 0 1     -0.039112     -0.833031     -0.833031      1.626951
-
-     2   2 0 0    -19.564067    -73.773736    -73.773736    127.983406
-     2   1 1 0      0.814571     -4.510368     -4.510368      9.835306
-     2   1 0 1     -0.422627     -0.665918     -0.665918      0.909209
-     2   0 2 0    -20.383839    -66.949912    -66.949912    113.515984
-     2   0 1 1      0.386965     10.625115     10.625115    -20.863266
-     2   0 0 2    -21.010929    -18.902432    -18.902432     16.793935
-
-
- Parallel integral file used      23 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.425808  -1.285243   0.273996   -0.001279   0.002181  -0.002049
-   2 C       0.123049   0.063581   0.144834   -0.010436   0.015923  -0.011674
-   3 H      -3.010497  -1.883658  -1.621530    0.000603  -0.000180  -0.000835
-   4 H      -3.917022  -0.062825   1.024166   -0.002324  -0.001005  -0.001525
-   5 H      -2.263340  -2.963432   1.454564    0.000888   0.002466  -0.001732
-   6 C       2.381208  -1.189892   0.400136   -0.000535   0.000741  -0.020763
-   7 H       2.450938  -2.960358   1.366856   -0.002903   0.015151   0.006974
-   8 H       4.084965  -0.062043   0.235112   -0.003806   0.004502  -0.002217
-   9 H       0.623201   0.493839  -2.386290    0.022878  -0.052212  -0.009212
-  10 C       0.088510   2.745342  -0.524108   -0.004253   0.006674   0.022045
-  11 H      -1.504457   3.869930   0.187190    0.001557   0.006062   0.020998
-  12 H       1.908590   3.679986  -0.402263   -0.000390  -0.000302  -0.000009
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.12   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.13   |
-                 ----------------------------------------
-string: finished bead   6 energy=       -156.215538
- string: running bead                     7
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    501.8
-   Time prior to 1st pass:    501.8
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215221
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.948D+05 #integrals = 8.867D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1147608
-
- Grid integrated density:      32.000035156667
- Requested integration accuracy:   0.10E-05
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2977293311 -2.77D+02  1.19D-03  2.35D-03   503.5
- Grid integrated density:      32.000035056101
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     2   -156.2981970369 -4.68D-04  5.25D-04  2.94D-04   503.8
- Grid integrated density:      32.000035060439
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     3   -156.2982004275 -3.39D-06  2.63D-04  2.85D-04   504.1
- Grid integrated density:      32.000035059681
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     4   -156.2982367372 -3.63D-05  5.71D-05  1.05D-05   504.5
- Grid integrated density:      32.000035059540
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     5   -156.2982379632 -1.23D-06  2.15D-05  1.33D-06   504.8
- Grid integrated density:      32.000035059303
- Requested integration accuracy:   0.10E-05
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2982381467 -1.84D-07  4.26D-06  2.86D-08   505.1
- Grid integrated density:      32.000035059605
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     7   -156.2982381512 -4.41D-09  1.64D-06  1.97D-09   505.4
-
-
-         Total DFT energy =     -156.298238151152
-      One electron energy =     -447.310538339818
-           Coulomb energy =      194.890113387023
-    Exchange-Corr. energy =      -24.569449857382
- Nuclear repulsion energy =      120.691636659024
-
- Numeric. integr. density =       32.000035059605
-
-     Total iterative time =      3.6s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.008938D+01
-              MO Center=  1.2D+00, -6.0D-01,  2.9D-01, r^2= 2.9D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985450   6 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.254734D-01
-              MO Center=  6.3D-02,  1.3D-01, -2.2D-02, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.378845   2 C  s                45      0.242549  10 C  s         
-     6      0.190962   1 C  s                10     -0.166560   2 C  s         
-    11      0.164755   2 C  s                30      0.159137   6 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.972056D-01
-              MO Center= -8.0D-01, -2.7D-01,  5.8D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.562867   1 C  s                45     -0.281360  10 C  s         
-     1     -0.184041   1 C  s                 2      0.174097   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.722901D-01
-              MO Center=  5.7D-01,  1.5D-01,  7.6D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.417640   6 C  s                45     -0.402012  10 C  s         
-    26      0.169876   6 C  s                25     -0.163764   6 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.201863D-01
-              MO Center=  2.6D-01,  2.7D-01,  6.2D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.470114   2 C  s                45     -0.272335  10 C  s         
-    30     -0.268581   6 C  s                43     -0.191757  10 C  py        
-     6     -0.180913   1 C  s                27     -0.155433   6 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.689944D-01
-              MO Center= -9.2D-02,  2.7D-01, -8.5D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.159707  10 C  py                3      0.152878   1 C  px        
-
- Vector   10  Occ=2.000000D+00  E=-4.460698D-01
-              MO Center=  1.4D-01, -6.5D-02,  1.5D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.215051   1 C  py               27      0.195327   6 C  px        
-    12     -0.190252   2 C  px               42     -0.187941  10 C  px        
-    30      0.182755   6 C  s                 8      0.150586   1 C  py        
-
- Vector   11  Occ=2.000000D+00  E=-4.307043D-01
-              MO Center= -1.5D-01, -2.6D-01,  7.8D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.226668   6 C  py                5      0.168469   1 C  pz        
-    21      0.155873   4 H  s                32      0.152482   6 C  py        
-
- Vector   12  Occ=2.000000D+00  E=-3.919965D-01
-              MO Center= -7.2D-01, -2.8D-01, -1.3D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.299981   1 C  pz                9      0.240729   1 C  pz        
-    19     -0.201230   3 H  s                20     -0.188198   3 H  s         
-
- Vector   13  Occ=2.000000D+00  E=-3.735415D-01
-              MO Center= -1.6D-01, -2.7D-01,  2.4D-01, r^2= 3.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4     -0.203386   1 C  py               27      0.202166   6 C  px        
-     3      0.193293   1 C  px               21     -0.178680   4 H  s         
-    22     -0.174691   4 H  s                36      0.168800   8 H  s         
-     8     -0.166263   1 C  py               37      0.164893   8 H  s         
-     7      0.150510   1 C  px        
-
- Vector   14  Occ=2.000000D+00  E=-3.521471D-01
-              MO Center= -8.2D-02,  5.4D-01, -2.6D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.247265  10 C  px               12      0.236940   2 C  px        
-    52     -0.211733  12 H  s                 3     -0.206173   1 C  px        
-    46     -0.197994  10 C  px               51     -0.190451  12 H  s         
-     7     -0.161931   1 C  px                4     -0.158011   1 C  py        
-
- Vector   15  Occ=2.000000D+00  E=-3.231793D-01
-              MO Center=  1.0D-01,  3.3D-01, -7.6D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.287426   2 C  py               17      0.215521   2 C  py        
-    44      0.213722  10 C  pz               43     -0.200320  10 C  py        
-    48      0.181282  10 C  pz               39     -0.168164   9 H  s         
-
- Vector   16  Occ=2.000000D+00  E=-2.160890D-01
-              MO Center=  6.0D-01, -7.1D-02,  5.4D-03, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.357742   6 C  pz               18      0.321438   2 C  pz        
-    29      0.317578   6 C  pz               14      0.275311   2 C  pz        
-    48     -0.220839  10 C  pz               44     -0.205406  10 C  pz        
-    39      0.183451   9 H  s                32      0.154425   6 C  py        
-
- Vector   17  Occ=0.000000D+00  E= 3.371011D-02
-              MO Center=  3.8D-01, -2.7D-01,  6.6D-02, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.665778   2 C  pz               33     -0.567405   6 C  pz        
-    20      0.447038   3 H  s                14      0.372497   2 C  pz        
-    39      0.373449   9 H  s                29     -0.281391   6 C  pz        
-    32     -0.209225   6 C  py                6     -0.184047   1 C  s         
-    30      0.175102   6 C  s                 9      0.173017   1 C  pz        
-
- Vector   18  Occ=0.000000D+00  E= 7.623731D-02
-              MO Center= -1.5D-01,  9.0D-01, -7.5D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45     -1.101988  10 C  s                39      1.093523   9 H  s         
-    50      0.618813  11 H  s                48      0.523333  10 C  pz        
-     6     -0.499436   1 C  s                22      0.377829   4 H  s         
-    20      0.331754   3 H  s                15     -0.285459   2 C  s         
-    30     -0.279464   6 C  s                 7      0.269710   1 C  px        
-
- Vector   19  Occ=0.000000D+00  E= 1.367773D-01
-              MO Center=  1.2D-01, -8.3D-02,  1.5D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.287149   1 C  s                24     -0.973479   5 H  s         
-    52     -0.877725  12 H  s                37     -0.726257   8 H  s         
-    30      0.632926   6 C  s                31      0.504641   6 C  px        
-    22     -0.484093   4 H  s                35     -0.457922   7 H  s         
-    46      0.447747  10 C  px               39      0.442175   9 H  s         
-
- Vector   20  Occ=0.000000D+00  E= 1.640227D-01
-              MO Center= -3.4D-01,  8.5D-01, -2.4D-02, r^2= 4.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.068703  11 H  s                22      0.859497   4 H  s         
-    46      0.838039  10 C  px               52     -0.781614  12 H  s         
-    39     -0.672748   9 H  s                 7      0.625956   1 C  px        
-    48     -0.551335  10 C  pz               35      0.523523   7 H  s         
-    37     -0.348035   8 H  s                47     -0.293664  10 C  py        
-
- Vector   21  Occ=0.000000D+00  E= 1.692898D-01
-              MO Center= -2.5D-01, -6.0D-01,  4.0D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.981745   5 H  s                 8      0.956180   1 C  py        
-    22     -0.938373   4 H  s                37     -0.822499   8 H  s         
-    35      0.813035   7 H  s                32      0.656234   6 C  py        
-    47      0.378232  10 C  py               45     -0.349560  10 C  s         
-     6      0.266741   1 C  s                 4      0.261353   1 C  py        
-
- Vector   22  Occ=0.000000D+00  E= 1.792570D-01
-              MO Center= -7.0D-01, -3.2D-03, -1.9D-01, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.700496   1 C  s                20     -1.172639   3 H  s         
-    45     -0.835441  10 C  s                50      0.805765  11 H  s         
-    22     -0.702094   4 H  s                30     -0.603359   6 C  s         
-    37      0.556773   8 H  s                52      0.532676  12 H  s         
-    24     -0.450505   5 H  s                47     -0.445209  10 C  py        
-
- Vector   23  Occ=0.000000D+00  E= 2.006322D-01
-              MO Center=  8.8D-01,  5.3D-01,  1.6D-01, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45     -1.498236  10 C  s                30      1.472344   6 C  s         
-    52      1.045271  12 H  s                35     -0.962771   7 H  s         
-    37     -0.907258   8 H  s                50      0.791324  11 H  s         
-    48     -0.505725  10 C  pz               15      0.449320   2 C  s         
-    17      0.449230   2 C  py               31      0.313033   6 C  px        
-
- Vector   24  Occ=0.000000D+00  E= 2.090191D-01
-              MO Center= -9.9D-01, -6.4D-01, -1.3D-01, r^2= 4.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.329672   3 H  s                 9      1.227695   1 C  pz        
-    30     -0.853381   6 C  s                24     -0.838725   5 H  s         
-    22     -0.794005   4 H  s                15      0.486121   2 C  s         
-    35      0.476047   7 H  s                39     -0.459000   9 H  s         
-    18     -0.396451   2 C  pz               50      0.397168  11 H  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.380608D-01
-              MO Center=  8.9D-02, -1.7D-01,  3.1D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.056950   7 H  s                24     -0.942663   5 H  s         
-    22      0.794925   4 H  s                52      0.778890  12 H  s         
-    46     -0.771256  10 C  px               50     -0.740331  11 H  s         
-     8     -0.727491   1 C  py               37     -0.645487   8 H  s         
-    45     -0.647931  10 C  s                32      0.625379   6 C  py        
-
- Vector   26  Occ=0.000000D+00  E= 2.562250D-01
-              MO Center= -4.8D-01, -2.3D-03,  5.2D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.838867   2 C  s                 6     -1.234832   1 C  s         
-     7     -1.087748   1 C  px               47      0.943158  10 C  py        
-    45     -0.859750  10 C  s                16     -0.736344   2 C  px        
-    30     -0.700922   6 C  s                 8     -0.548524   1 C  py        
-    46      0.413614  10 C  px               52     -0.412414  12 H  s         
-
- Vector   27  Occ=0.000000D+00  E= 3.421123D-01
-              MO Center=  3.3D-01,  1.5D-01,  1.5D-02, r^2= 4.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.848820   2 C  py               45     -1.402210  10 C  s         
-    47      1.384526  10 C  py               32     -1.374402   6 C  py        
-    16      1.319787   2 C  px               37      1.185092   8 H  s         
-     7      1.164099   1 C  px                6      1.048174   1 C  s         
-    35     -1.039143   7 H  s                15      0.628836   2 C  s         
-
- Vector   28  Occ=0.000000D+00  E= 4.128763D-01
-              MO Center=  9.9D-01, -4.4D-01,  2.3D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.908720   6 C  s                16      2.645971   2 C  px        
-    31      2.440330   6 C  px               15      2.235656   2 C  s         
-    17     -1.435522   2 C  py               32     -1.184157   6 C  py        
-     8      0.871043   1 C  py               46     -0.761610  10 C  px        
-    52      0.621539  12 H  s                47     -0.528096  10 C  py        
-
- Vector   29  Occ=0.000000D+00  E= 6.488552D-01
-              MO Center= -5.7D-01,  2.6D-01, -9.5D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.605011   1 C  py               47     -0.509334  10 C  py        
-     4     -0.487998   1 C  py               46     -0.453503  10 C  px        
-    42      0.414937  10 C  px               23      0.360559   5 H  s         
-    27     -0.329476   6 C  px               43      0.316617  10 C  py        
-    51      0.316559  12 H  s                 9     -0.301319   1 C  pz        
-
-
- center of mass
- --------------
- x =  -0.00019625 y =   0.06711683 z =   0.08141372
-
- moments of inertia (a.u.)
- ------------------
-         194.989563586469         -15.364814804081          -7.158787668618
-         -15.364814804081         221.273521426949          43.780800050598
-          -7.158787668618          43.780800050598         365.046324120419
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.224956      0.370684      0.370684     -0.966325
-     1   0 1 0      0.014455     -1.136506     -1.136506      2.287468
-     1   0 0 1     -0.036245     -1.055448     -1.055448      2.074650
-
-     2   2 0 0    -19.306318    -72.948416    -72.948416    126.590514
-     2   1 1 0      0.503056     -5.286357     -5.286357     11.075769
-     2   1 0 1     -0.307184     -2.035270     -2.035270      3.763355
-     2   0 2 0    -19.578859    -64.748692    -64.748692    109.918524
-     2   0 1 1      0.333243     13.386409     13.386409    -26.439574
-     2   0 0 2    -21.131302    -20.609882    -20.609882     20.088462
-
-
- Parallel integral file used      23 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.422868  -1.280613   0.276571   -0.001656   0.003132  -0.006355
-   2 C       0.128864   0.021303   0.308329   -0.005704   0.012229  -0.029161
-   3 H      -3.028160  -1.771140  -1.656904   -0.004015  -0.002349  -0.001680
-   4 H      -3.908386  -0.081746   1.078480   -0.001232   0.000114  -0.002266
-   5 H      -2.275127  -3.016945   1.359895    0.004235   0.006109  -0.002516
-   6 C       2.353616  -1.134064   0.538728    0.000755   0.000479  -0.021992
-   7 H       2.456607  -2.974990   1.359045   -0.005865   0.015412   0.004677
-   8 H       4.068326  -0.030304   0.284264   -0.002140   0.005123  -0.003060
-   9 H       0.323026   1.205515  -2.532573    0.025986  -0.080883   0.003648
-  10 C       0.102133   2.638185  -0.708147   -0.007628   0.020682   0.024398
-  11 H      -1.454835   3.822591   0.128707   -0.003627   0.013913   0.032174
-  12 H       1.881748   3.665615  -0.439152    0.000892   0.006039   0.002134
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.11   |
-                 ----------------------------------------
-string: finished bead   7 energy=       -156.298238
- string: running bead                     8
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    506.2
-   Time prior to 1st pass:    506.2
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215174
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.933D+05 #integrals = 8.847D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1147507
-
- Grid integrated density:      31.999959921553
- Requested integration accuracy:   0.10E-05
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3511016577 -2.77D+02  8.37D-04  1.13D-03   506.8
- Grid integrated density:      31.999959968533
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     2   -156.3513155678 -2.14D-04  2.59D-04  6.31D-05   507.1
- Grid integrated density:      31.999959982969
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     3   -156.3513153482  2.20D-07  1.25D-04  7.45D-05   507.4
- Grid integrated density:      31.999959978015
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     4   -156.3513246647 -9.32D-06  2.42D-05  1.93D-06   507.7
- Grid integrated density:      31.999959976631
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     5   -156.3513248823 -2.18D-07  7.93D-06  2.30D-07   508.0
- Grid integrated density:      31.999959977063
- Requested integration accuracy:   0.10E-05
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3513249143 -3.20D-08  1.35D-06  1.84D-09   508.3
- Grid integrated density:      31.999959977184
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     7   -156.3513249147 -3.27D-10  3.65D-07  1.00D-10   508.7
-
-
-         Total DFT energy =     -156.351324914653
-      One electron energy =     -446.991993918817
-           Coulomb energy =      194.774146922221
-    Exchange-Corr. energy =      -24.608324293211
- Nuclear repulsion energy =      120.474846375154
-
- Numeric. integr. density =       31.999959977184
-
-     Total iterative time =      2.5s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009487D+01
-              MO Center=  1.2D+00, -5.8D-01,  3.4D-01, r^2= 3.0D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985298   6 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.133800D-01
-              MO Center=  4.3D-02,  1.0D-01,  1.5D-02, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.341940   2 C  s                45      0.254954  10 C  s         
-     6      0.213116   1 C  s                30      0.183255   6 C  s         
-    11      0.168435   2 C  s                10     -0.163190   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.932208D-01
-              MO Center= -7.5D-01, -1.1D-01,  3.1D-03, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.541288   1 C  s                45     -0.351813  10 C  s         
-     1     -0.176634   1 C  s                 2      0.166915   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.770093D-01
-              MO Center=  5.0D-01,  1.3D-01,  6.2D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.414834   6 C  s                45     -0.388081  10 C  s         
-    26      0.171752   6 C  s                25     -0.164277   6 C  s         
-    12      0.150461   2 C  px        
-
- Vector    8  Occ=2.000000D+00  E=-5.161530D-01
-              MO Center=  3.2D-01, -1.9D-02,  1.2D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.476179   2 C  s                30     -0.273308   6 C  s         
-    45     -0.220098  10 C  s                 6     -0.187194   1 C  s         
-    27     -0.183686   6 C  px               43     -0.162850  10 C  py        
-     3      0.151264   1 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.567537D-01
-              MO Center=  1.1D-02,  3.2D-01, -3.6D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.185250  10 C  py               49      0.160534  11 H  s         
-    28     -0.157950   6 C  py        
-
- Vector   10  Occ=2.000000D+00  E=-4.449647D-01
-              MO Center=  2.3D-01, -5.3D-02,  1.2D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.208721   2 C  px               42      0.190039  10 C  px        
-     4     -0.187362   1 C  py               27     -0.174186   6 C  px        
-    28      0.162699   6 C  py               30     -0.156027   6 C  s         
-
- Vector   11  Occ=2.000000D+00  E=-4.393924D-01
-              MO Center= -1.5D-01,  1.1D-01, -5.6D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.218223  10 C  pz               28      0.171813   6 C  py        
-    38     -0.156746   9 H  s                 4      0.151344   1 C  py        
-
- Vector   12  Occ=2.000000D+00  E=-3.918534D-01
-              MO Center= -1.0D+00, -1.1D-01, -2.0D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.323481   1 C  pz                9      0.257709   1 C  pz        
-    19     -0.215120   3 H  s                20     -0.200971   3 H  s         
-    44     -0.165675  10 C  pz        
-
- Vector   13  Occ=2.000000D+00  E=-3.722645D-01
-              MO Center= -3.4D-01, -4.1D-01,  2.6D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4     -0.213908   1 C  py               27      0.211716   6 C  px        
-     3      0.203987   1 C  px               23      0.177909   5 H  s         
-     8     -0.174810   1 C  py               21     -0.166015   4 H  s         
-    22     -0.164149   4 H  s                24      0.162935   5 H  s         
-     7      0.157286   1 C  px               36      0.156084   8 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.532166D-01
-              MO Center= -3.2D-02,  7.5D-01, -1.1D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.278334  10 C  px               12     -0.240838   2 C  px        
-    46      0.229388  10 C  px               52      0.212402  12 H  s         
-    51      0.200618  12 H  s                 3      0.190850   1 C  px        
-    27      0.154018   6 C  px        
-
- Vector   15  Occ=2.000000D+00  E=-3.277352D-01
-              MO Center=  2.1D-01,  1.4D-01,  2.9D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.293876   2 C  py               43     -0.233336  10 C  py        
-    17      0.208714   2 C  py               44      0.186695  10 C  pz        
-    47     -0.176576  10 C  py               28     -0.173548   6 C  py        
-    35      0.174136   7 H  s                34      0.153022   7 H  s         
-    48      0.151269  10 C  pz        
-
- Vector   16  Occ=2.000000D+00  E=-2.361180D-01
-              MO Center=  5.6D-01, -2.2D-01,  1.5D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.357611   6 C  pz               29      0.329260   6 C  pz        
-    18      0.320563   2 C  pz               14      0.301432   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.706030D-02
-              MO Center=  4.2D-01, -2.5D-01,  1.4D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.609918   2 C  pz               33     -0.597044   6 C  pz        
-    20      0.410976   3 H  s                14      0.361844   2 C  pz        
-    39      0.320191   9 H  s                29     -0.306542   6 C  pz        
-    32     -0.215567   6 C  py               17      0.168226   2 C  py        
-     9      0.160093   1 C  pz                6     -0.157723   1 C  s         
-
- Vector   18  Occ=0.000000D+00  E= 1.125126D-01
-              MO Center= -4.1D-01,  4.9D-01, -2.6D-01, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.248550  10 C  s                 6      1.115882   1 C  s         
-    39     -0.797937   9 H  s                50     -0.711648  11 H  s         
-    22     -0.685241   4 H  s                20     -0.584417   3 H  s         
-    30      0.544896   6 C  s                52     -0.508313  12 H  s         
-    24     -0.485612   5 H  s                37     -0.472721   8 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.495504D-01
-              MO Center=  1.5D-01,  3.9D-01, -3.6D-02, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.914473  12 H  s                24      0.897321   5 H  s         
-    46     -0.777573  10 C  px               39     -0.662251   9 H  s         
-    37      0.637038   8 H  s                50     -0.610888  11 H  s         
-    30     -0.511441   6 C  s                 8      0.469023   1 C  py        
-    31     -0.465060   6 C  px                6     -0.456768   1 C  s         
-
- Vector   20  Occ=0.000000D+00  E= 1.696097D-01
-              MO Center=  4.3D-01, -4.6D-01,  3.4D-01, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.042553   7 H  s                37     -0.876974   8 H  s         
-    24      0.838190   5 H  s                32      0.755768   6 C  py        
-     8      0.698906   1 C  py               52     -0.500292  12 H  s         
-    50      0.427823  11 H  s                46      0.376248  10 C  px        
-    22     -0.318434   4 H  s                33     -0.318055   6 C  pz        
-
- Vector   21  Occ=0.000000D+00  E= 1.800921D-01
-              MO Center= -9.8D-01,  3.8D-01, -2.0D-01, r^2= 5.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.574285   1 C  s                22     -1.305127   4 H  s         
-    45     -1.309182  10 C  s                39      0.996823   9 H  s         
-    52      0.700913  12 H  s                20     -0.607549   3 H  s         
-     7     -0.470289   1 C  px               48      0.449229  10 C  pz        
-     8      0.319158   1 C  py               46     -0.257996  10 C  px        
-
- Vector   22  Occ=0.000000D+00  E= 1.833650D-01
-              MO Center= -3.9D-01,  4.2D-02, -2.5D-01, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.042800   1 C  s                20     -1.035888   3 H  s         
-    50      0.990861  11 H  s                30     -0.836337   6 C  s         
-    37      0.673470   8 H  s                48     -0.609789  10 C  pz        
-    24     -0.605414   5 H  s                39     -0.592929   9 H  s         
-     9     -0.547491   1 C  pz               47     -0.529097  10 C  py        
-
- Vector   23  Occ=0.000000D+00  E= 2.016190D-01
-              MO Center=  6.4D-01,  1.1D-01,  2.5D-01, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.594689   6 C  s                45     -1.124055  10 C  s         
-    35     -0.987890   7 H  s                37     -0.895048   8 H  s         
-    52      0.851908  12 H  s                50      0.641766  11 H  s         
-    22      0.498991   4 H  s                48     -0.500626  10 C  pz        
-     9     -0.484648   1 C  pz                6     -0.432110   1 C  s         
-
- Vector   24  Occ=0.000000D+00  E= 2.104661D-01
-              MO Center= -1.0D+00,  1.7D-01, -3.6D-01, r^2= 4.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.216701   3 H  s                 9      1.060342   1 C  pz        
-    50      0.865182  11 H  s                39     -0.858781   9 H  s         
-    22     -0.764019   4 H  s                48     -0.738108  10 C  pz        
-    24     -0.541435   5 H  s                45     -0.511736  10 C  s         
-    15      0.459446   2 C  s                52      0.406519  12 H  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.352507D-01
-              MO Center=  4.5D-02, -1.4D-01,  3.0D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.061570   5 H  s                35     -0.938824   7 H  s         
-    52     -0.878066  12 H  s                46      0.798010  10 C  px        
-     8      0.744547   1 C  py               22     -0.721582   4 H  s         
-    45      0.704434  10 C  s                50      0.690531  11 H  s         
-    37      0.614694   8 H  s                32     -0.543007   6 C  py        
-
- Vector   26  Occ=0.000000D+00  E= 2.599182D-01
-              MO Center= -4.0D-01,  8.1D-02, -4.8D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.861011   2 C  s                 6     -1.140157   1 C  s         
-    47      1.051447  10 C  py                7     -1.041835   1 C  px        
-    45     -1.046578  10 C  s                30     -0.724314   6 C  s         
-    16     -0.670662   2 C  px                8     -0.537120   1 C  py        
-    52     -0.388280  12 H  s                39      0.386009   9 H  s         
-
- Vector   27  Occ=0.000000D+00  E= 3.423219D-01
-              MO Center=  2.7D-01,  8.4D-02,  3.9D-02, r^2= 4.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.872845   2 C  py               32     -1.363050   6 C  py        
-    16      1.308380   2 C  px               45     -1.299774  10 C  s         
-    47      1.261066  10 C  py                7      1.222027   1 C  px        
-    37      1.193762   8 H  s                 6      1.109234   1 C  s         
-    35     -1.079230   7 H  s                31     -0.538227   6 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.241339D-01
-              MO Center=  1.0D+00, -4.5D-01,  2.8D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.964838   6 C  s                16      2.710482   2 C  px        
-    31      2.518596   6 C  px               15      2.335281   2 C  s         
-    17     -1.393546   2 C  py               32     -1.227169   6 C  py        
-     8      0.900541   1 C  py               46     -0.767905  10 C  px        
-    52      0.621795  12 H  s                24      0.542247   5 H  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.506064D-01
-              MO Center= -5.6D-01,  3.0D-01, -1.0D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.622238   1 C  py               46     -0.517884  10 C  px        
-     4     -0.494594   1 C  py               47     -0.483633  10 C  py        
-    42      0.438045  10 C  px               23      0.361040   5 H  s         
-    15     -0.344892   2 C  s                51      0.345446  12 H  s         
-    27     -0.310405   6 C  px               43      0.296103  10 C  py        
-
-
- center of mass
- --------------
- x =  -0.01208228 y =   0.08096772 z =   0.08828857
-
- moments of inertia (a.u.)
- ------------------
-         199.897486423611         -15.784078931486         -11.460018277225
-         -15.784078931486         222.995553589051          49.544367214939
-         -11.460018277225          49.544367214939         364.259917773396
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.175452      0.647103      0.647103     -1.469658
-     1   0 1 0      0.039545     -1.458022     -1.458022      2.955590
-     1   0 0 1     -0.091582     -1.132838     -1.132838      2.174095
-
-     2   2 0 0    -19.152250    -72.255853    -72.255853    125.359457
-     2   1 1 0      0.378080     -5.372497     -5.372497     11.123075
-     2   1 0 1     -0.140542     -3.308103     -3.308103      6.475664
-     2   0 2 0    -19.361168    -65.465084    -65.465084    111.568999
-     2   0 1 1     -0.085238     15.213263     15.213263    -30.511764
-     2   0 0 2    -20.772326    -21.663481    -21.663481     22.554636
-
-
- Parallel integral file used      23 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.408097  -1.300924   0.281463   -0.000956   0.002064  -0.004615
-   2 C       0.127788   0.024006   0.305106   -0.002469   0.003847  -0.008010
-   3 H      -3.092984  -1.635728  -1.661823   -0.004376  -0.002232  -0.002088
-   4 H      -3.853552  -0.161976   1.229754    0.000117   0.000424  -0.002173
-   5 H      -2.237521  -3.121386   1.219690    0.003216   0.004798  -0.002170
-   6 C       2.343626  -1.094691   0.645424   -0.001327   0.002087  -0.013570
-   7 H       2.452474  -2.989095   1.365500   -0.004978   0.009813   0.002318
-   8 H       4.071648  -0.016517   0.388239   -0.001810   0.003844  -0.002991
-   9 H      -0.089156   1.856146  -2.710178    0.015163  -0.039522   0.009037
-  10 C       0.071705   2.633751  -0.768604   -0.003259   0.005509   0.003149
-  11 H      -1.400526   3.812593   0.141267    0.001670   0.005836   0.020259
-  12 H       1.869825   3.638701  -0.578690   -0.000991   0.003532   0.000854
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   8 energy=       -156.351325
- string: running bead                     9
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    509.3
-   Time prior to 1st pass:    509.3
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215172
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.919D+05 #integrals = 8.824D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1147486
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3685043649 -2.76D+02  4.88D-04  4.94D-04   510.1
- d= 0,ls=0.0,diis     2   -156.3686134605 -1.09D-04  8.19D-05  5.16D-06   510.4
- d= 0,ls=0.0,diis     3   -156.3686143635 -9.03D-07  3.10D-05  2.94D-06   510.7
- d= 0,ls=0.0,diis     4   -156.3686147553 -3.92D-07  5.52D-06  5.24D-08   511.1
- d= 0,ls=0.0,diis     5   -156.3686147614 -6.07D-09  2.28D-06  1.52D-08   511.4
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3686147633 -1.97D-09  6.12D-07  1.68D-09   511.7
- d= 0,ls=0.0,diis     7   -156.3686147635 -2.14D-10  2.91D-07  7.67D-11   512.0
-
-
-         Total DFT energy =     -156.368614763546
-      One electron energy =     -445.883725539972
-           Coulomb energy =      194.218785995825
-    Exchange-Corr. energy =      -24.605016831998
- Nuclear repulsion energy =      119.901341612599
-
- Numeric. integr. density =       31.999993790582
-
-     Total iterative time =      2.7s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009850D+01
-              MO Center=  1.2D+00, -5.7D-01,  3.6D-01, r^2= 3.1D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985173   6 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.071738D-01
-              MO Center=  2.9D-02,  7.0D-02,  1.5D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.332520   2 C  s                45      0.248262  10 C  s         
-     6      0.227992   1 C  s                30      0.195002   6 C  s         
-    11      0.171142   2 C  s                10     -0.162573   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.912846D-01
-              MO Center= -6.8D-01,  8.6D-02, -7.7D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.508863   1 C  s                45     -0.410101  10 C  s         
-     1     -0.166173   1 C  s                 2      0.156994   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.786206D-01
-              MO Center=  4.1D-01,  4.1D-02,  6.5D-02, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.414996   6 C  s                45     -0.349899  10 C  s         
-     6     -0.216088   1 C  s                26      0.172980   6 C  s         
-    25     -0.164514   6 C  s                12      0.161484   2 C  px        
-
- Vector    8  Occ=2.000000D+00  E=-5.178872D-01
-              MO Center=  3.6D-01, -1.1D-01,  1.2D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.470622   2 C  s                30     -0.278554   6 C  s         
-    45     -0.200269  10 C  s                 6     -0.186037   1 C  s         
-    27     -0.186912   6 C  px               43     -0.154405  10 C  py        
-
- Vector    9  Occ=2.000000D+00  E=-4.516027D-01
-              MO Center=  3.6D-01, -1.4D-01,  1.6D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.242764   6 C  py                3     -0.169617   1 C  px        
-    34     -0.156606   7 H  s                13      0.152964   2 C  py        
-    32      0.152908   6 C  py        
-
- Vector   10  Occ=2.000000D+00  E=-4.442856D-01
-              MO Center=  1.2D-01,  1.5D-02,  5.4D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.201722   1 C  py               27      0.196268   6 C  px        
-    12     -0.191429   2 C  px               42     -0.178369  10 C  px        
-    51     -0.150367  12 H  s         
-
- Vector   11  Occ=2.000000D+00  E=-4.370343D-01
-              MO Center= -5.3D-01,  5.2D-01, -2.6D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.259915  10 C  pz               48      0.187353  10 C  pz        
-     5      0.179963   1 C  pz               38     -0.171032   9 H  s         
-    39     -0.150945   9 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.885468D-01
-              MO Center= -9.9D-01,  1.6D-01, -2.3D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.301283   1 C  pz                9      0.240386   1 C  pz        
-    44     -0.213622  10 C  pz               19     -0.194553   3 H  s         
-    20     -0.179807   3 H  s                48     -0.172132  10 C  pz        
-    21      0.152570   4 H  s         
-
- Vector   13  Occ=2.000000D+00  E=-3.702698D-01
-              MO Center= -3.9D-01, -4.4D-01,  2.0D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.226194   1 C  py               23     -0.197070   5 H  s         
-    27     -0.191006   6 C  px                3     -0.185364   1 C  px        
-     8      0.184325   1 C  py               24     -0.184424   5 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.586429D-01
-              MO Center=  6.8D-02,  7.6D-01, -1.8D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.282604  10 C  px               12     -0.239067   2 C  px        
-    46      0.235053  10 C  px               51      0.185850  12 H  s         
-    52      0.186091  12 H  s                 3      0.176502   1 C  px        
-    27      0.166327   6 C  px        
-
- Vector   15  Occ=2.000000D+00  E=-3.331374D-01
-              MO Center=  2.2D-01, -2.9D-02,  7.5D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.273311   2 C  py               43     -0.244513  10 C  py        
-    17      0.189350   2 C  py               47     -0.187756  10 C  py        
-    28     -0.171557   6 C  py               35      0.167880   7 H  s         
-     4     -0.165298   1 C  py                3     -0.163335   1 C  px        
-    34      0.151389   7 H  s         
-
- Vector   16  Occ=2.000000D+00  E=-2.407379D-01
-              MO Center=  5.3D-01, -2.2D-01,  1.6D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.357895   6 C  pz               29      0.330339   6 C  pz        
-    18      0.305091   2 C  pz               14      0.297501   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.794397D-02
-              MO Center=  4.4D-01, -2.1D-01,  1.5D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.603636   6 C  pz               18      0.593231   2 C  pz        
-    14      0.357916   2 C  pz               20      0.341094   3 H  s         
-    29     -0.318208   6 C  pz               39      0.284168   9 H  s         
-    32     -0.220310   6 C  py               22     -0.213847   4 H  s         
-    50     -0.203885  11 H  s                17      0.191985   2 C  py        
-
- Vector   18  Occ=0.000000D+00  E= 1.180120D-01
-              MO Center= -3.6D-01,  2.7D-01, -1.3D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.236727   1 C  s                45      1.224436  10 C  s         
-    22     -0.665115   4 H  s                39     -0.664044   9 H  s         
-    50     -0.643719  11 H  s                30      0.637521   6 C  s         
-    52     -0.638173  12 H  s                20     -0.633182   3 H  s         
-    24     -0.632258   5 H  s                37     -0.529672   8 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.548163D-01
-              MO Center= -1.4D-01,  3.9D-01, -8.8D-02, r^2= 5.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.863379  12 H  s                46     -0.820581  10 C  px        
-    24      0.793808   5 H  s                50     -0.676407  11 H  s         
-    39     -0.660363   9 H  s                22     -0.571068   4 H  s         
-    37      0.557116   8 H  s                 8      0.527885   1 C  py        
-    20     -0.462568   3 H  s                 7     -0.445341   1 C  px        
-
- Vector   20  Occ=0.000000D+00  E= 1.684595D-01
-              MO Center=  4.7D-01, -4.2D-01,  3.0D-01, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.021096   7 H  s                37     -0.919378   8 H  s         
-    32      0.743361   6 C  py               24      0.710531   5 H  s         
-     8      0.663937   1 C  py               52     -0.480323  12 H  s         
-    22     -0.411285   4 H  s                50      0.395085  11 H  s         
-     6      0.378325   1 C  s                46      0.361295  10 C  px        
-
- Vector   21  Occ=0.000000D+00  E= 1.831783D-01
-              MO Center= -8.6D-01,  3.0D-01, -2.1D-01, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.783308   1 C  s                45     -1.532575  10 C  s         
-    22     -0.868441   4 H  s                20     -0.849655   3 H  s         
-    39      0.773650   9 H  s                24     -0.734921   5 H  s         
-    50      0.711534  11 H  s                52      0.702975  12 H  s         
-     7     -0.314045   1 C  px               47     -0.273958  10 C  py        
-
- Vector   22  Occ=0.000000D+00  E= 1.905805D-01
-              MO Center= -9.9D-02,  1.6D-01, -2.4D-01, r^2= 5.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.068063   6 C  s                39      0.901286   9 H  s         
-    48      0.722252  10 C  pz               20      0.697411   3 H  s         
-    37     -0.700743   8 H  s                50     -0.700224  11 H  s         
-    22     -0.665970   4 H  s                35     -0.639273   7 H  s         
-     9      0.573265   1 C  pz               45     -0.575150  10 C  s         
-
- Vector   23  Occ=0.000000D+00  E= 1.992955D-01
-              MO Center=  2.3D-01, -5.8D-02,  2.4D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.474284   6 C  s                35     -0.897538   7 H  s         
-    45     -0.819487  10 C  s                37     -0.810422   8 H  s         
-    22      0.707317   4 H  s                 9     -0.687125   1 C  pz        
-    52      0.658578  12 H  s                50      0.615373  11 H  s         
-    20     -0.603185   3 H  s                 6     -0.548762   1 C  s         
-
- Vector   24  Occ=0.000000D+00  E= 2.079032D-01
-              MO Center= -9.9D-01,  5.0D-01, -4.2D-01, r^2= 4.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.085276   3 H  s                39     -1.029559   9 H  s         
-    50      0.984567  11 H  s                 9      0.915220   1 C  pz        
-    48     -0.896019  10 C  pz               22     -0.841734   4 H  s         
-    47     -0.356354  10 C  py               15      0.268386   2 C  s         
-    45     -0.258215  10 C  s                52      0.250025  12 H  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.353407D-01
-              MO Center=  1.2D-01, -7.1D-02,  1.9D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.080669   5 H  s                52     -0.999493  12 H  s         
-    46      0.837528  10 C  px               35     -0.832872   7 H  s         
-     8      0.729184   1 C  py               37      0.678537   8 H  s         
-    22     -0.601916   4 H  s                45      0.591302  10 C  s         
-    50      0.569052  11 H  s                32     -0.520079   6 C  py        
-
- Vector   26  Occ=0.000000D+00  E= 2.554360D-01
-              MO Center= -3.6D-01,  1.5D-01, -8.7D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.864148   2 C  s                 6     -1.097069   1 C  s         
-    45     -1.084956  10 C  s                47      1.045614  10 C  py        
-     7     -0.980266   1 C  px               30     -0.738108   6 C  s         
-    16     -0.638538   2 C  px                8     -0.565611   1 C  py        
-    39      0.334243   9 H  s                31      0.319162   6 C  px        
-
- Vector   27  Occ=0.000000D+00  E= 3.449840D-01
-              MO Center=  2.0D-01,  3.9D-02,  4.6D-02, r^2= 4.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.937245   2 C  py               32     -1.322299   6 C  py        
-     7      1.270586   1 C  px               16      1.250940   2 C  px        
-    47      1.238142  10 C  py               45     -1.223757  10 C  s         
-    37      1.152753   8 H  s                 6      1.124624   1 C  s         
-    35     -1.100354   7 H  s                31     -0.616978   6 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.336354D-01
-              MO Center=  1.0D+00, -4.5D-01,  2.9D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.925660   6 C  s                16      2.701654   2 C  px        
-    31      2.538532   6 C  px               15      2.331744   2 C  s         
-    17     -1.378230   2 C  py               32     -1.232218   6 C  py        
-     8      0.913835   1 C  py               46     -0.788100  10 C  px        
-    18      0.678672   2 C  pz               52      0.646283  12 H  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.500845D-01
-              MO Center= -5.3D-01,  3.0D-01, -1.2D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.626774   1 C  py               46     -0.577227  10 C  px        
-     4     -0.495795   1 C  py               42      0.453907  10 C  px        
-    47     -0.376113  10 C  py               23      0.363793   5 H  s         
-    51      0.355991  12 H  s                15     -0.316193   2 C  s         
-    27     -0.307691   6 C  px               43      0.273619  10 C  py        
-
-
- center of mass
- --------------
- x =  -0.01966541 y =   0.08737673 z =   0.04572948
-
- moments of inertia (a.u.)
- ------------------
-         206.856232614705         -14.896082468775         -13.937581894435
-         -14.896082468775         223.979832083622          54.646547826487
-         -13.937581894435          54.646547826487         366.712857840950
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.170149      0.821543      0.821543     -1.813235
-     1   0 1 0      0.060128     -1.618323     -1.618323      3.296774
-     1   0 0 1     -0.081813     -0.494120     -0.494120      0.906427
-
-     2   2 0 0    -19.082794    -71.720388    -71.720388    124.357982
-     2   1 1 0      0.278560     -5.029762     -5.029762     10.338083
-     2   1 0 1      0.022264     -4.088578     -4.088578      8.199419
-     2   0 2 0    -19.236414    -66.997055    -66.997055    114.757697
-     2   0 1 1     -0.391412     16.913860     16.913860    -34.219132
-     2   0 0 2    -20.650489    -22.481588    -22.481588     24.312687
-
-
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.385504  -1.332990   0.268719   -0.000505   0.001005  -0.002136
-   2 C       0.137281   0.018095   0.182522   -0.001007   0.001693  -0.001641
-   3 H      -3.190063  -1.544502  -1.640274   -0.002414  -0.001198  -0.001094
-   4 H      -3.758308  -0.254045   1.385213    0.000191   0.000277  -0.001156
-   5 H      -2.173042  -3.211663   1.090636    0.001369   0.002205  -0.001131
-   6 C       2.340660  -1.078514   0.677420   -0.001180   0.001486  -0.006373
-   7 H       2.440454  -2.992308   1.378533   -0.002760   0.004632   0.000741
-   8 H       4.092526  -0.032431   0.462751   -0.001157   0.002131  -0.001762
-   9 H      -0.487935   2.305386  -2.824461    0.007389  -0.017381   0.004181
-  10 C       0.029338   2.658147  -0.851460   -0.001236   0.001579   0.001726
-  11 H      -1.333117   3.830957   0.195321    0.001994   0.001902   0.008622
-  12 H       1.865603   3.606956  -0.804500   -0.000685   0.001669   0.000022
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.14   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.24   |
-                 ----------------------------------------
-string: finished bead   9 energy=       -156.368615
- string: sum0,sum0_old=   4.1501802874515298E-002   4.6082643026187843E-002                    1 T  0.10000000000000001                         2
-@zts     4 0.025189 0.431036   -156.3732432   -156.2155381   -156.3732427   -156.2155381   -156.3215814
- string: Path Energy #                    4
- string:                     1  -156.37324321769617     
- string:                     2  -156.36864953139278     
- string:                     3  -156.35151425006558     
- string:                     4  -156.29921796205483     
- string:                     5  -156.21622996174949     
- string:                     6  -156.21553809477490     
- string:                     7  -156.29823815115205     
- string:                     8  -156.35132491465305     
- string:                     9  -156.36861476354613     
- string:                    10  -156.37324274697954     
- string: iteration #                    5
- string: <g|s>=   3.9986008721909425E-002
- string: <s|s>=   1.5939309231112153     
- string: running bead                     2
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    513.0
-   Time prior to 1st pass:    513.0
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215155
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.918D+05 #integrals = 8.769D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1147365
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3695351486 -2.76D+02  3.38D-04  2.12D-04   514.3
- d= 0,ls=0.0,diis     2   -156.3695711897 -3.60D-05  7.01D-05  2.58D-06   514.7
- d= 0,ls=0.0,diis     3   -156.3695714040 -2.14D-07  2.78D-05  2.20D-06   515.2
- d= 0,ls=0.0,diis     4   -156.3695717002 -2.96D-07  5.18D-06  5.74D-08   516.5
- d= 0,ls=0.0,diis     5   -156.3695717032 -2.95D-09  2.86D-06  3.46D-08   516.9
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3695717077 -4.52D-09  5.34D-07  5.43D-10   517.5
- d= 0,ls=0.0,diis     7   -156.3695717078 -7.84D-11  2.23D-07  5.30D-11   517.8
-
-
-         Total DFT energy =     -156.369571707792
-      One electron energy =     -445.774094845026
-           Coulomb energy =      194.162859037730
-    Exchange-Corr. energy =      -24.603827803143
- Nuclear repulsion energy =      119.845491902647
-
- Numeric. integr. density =       31.999992496286
-
-     Total iterative time =      4.8s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009901D+01
-              MO Center=  5.8D-02,  1.5D+00,  1.5D-02, r^2= 3.1D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985153  10 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.067330D-01
-              MO Center=  3.5D-02,  5.3D-02,  1.9D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.332470   2 C  s                30      0.247202   6 C  s         
-     6      0.229478   1 C  s                45      0.195295  10 C  s         
-    11      0.171207   2 C  s                10     -0.162491   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.910976D-01
-              MO Center= -2.9D-01, -5.8D-01,  3.5D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.507763   1 C  s                30     -0.410566   6 C  s         
-     1     -0.165955   1 C  s                 2      0.156837   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.787227D-01
-              MO Center=  2.0D-01,  4.0D-01,  1.7D-03, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.414930  10 C  s                30     -0.351145   6 C  s         
-     6     -0.216451   1 C  s                13      0.198587   2 C  py        
-    41      0.172698  10 C  s                40     -0.164205  10 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.181466D-01
-              MO Center=  3.3D-02,  4.4D-01,  2.6D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.470308   2 C  s                45     -0.279659  10 C  s         
-    43     -0.209168  10 C  py               30     -0.198098   6 C  s         
-     6     -0.186300   1 C  s         
-
- Vector    9  Occ=2.000000D+00  E=-4.519114D-01
-              MO Center=  4.9D-04,  4.9D-01,  4.7D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.274245  10 C  px               12      0.202871   2 C  px        
-    46      0.176390  10 C  px               28      0.171694   6 C  py        
-     4     -0.162506   1 C  py               49     -0.158368  11 H  s         
-    16      0.150970   2 C  px        
-
- Vector   10  Occ=2.000000D+00  E=-4.441814D-01
-              MO Center=  1.6D-02,  1.6D-01,  3.5D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.228844   2 C  py               43     -0.218426  10 C  py        
-    27      0.206981   6 C  px                3     -0.183656   1 C  px        
-    17      0.155911   2 C  py               21      0.150213   4 H  s         
-
- Vector   11  Occ=2.000000D+00  E=-4.358423D-01
-              MO Center=  1.6D-01, -7.3D-01, -5.2D-02, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.272083   6 C  pz                5      0.216575   1 C  pz        
-    33      0.198165   6 C  pz               38     -0.168346   9 H  s         
-     9      0.157901   1 C  pz               14      0.153663   2 C  pz        
-
- Vector   12  Occ=2.000000D+00  E=-3.876087D-01
-              MO Center= -3.2D-01, -9.3D-01, -5.4D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.305096   1 C  pz               29     -0.244951   6 C  pz        
-     9      0.243467   1 C  pz               33     -0.198031   6 C  pz        
-    19     -0.192464   3 H  s                20     -0.177897   3 H  s         
-    23      0.150563   5 H  s         
-
- Vector   13  Occ=2.000000D+00  E=-3.703406D-01
-              MO Center= -6.1D-01, -1.7D-02,  1.3D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.282558   1 C  py                8      0.223868   1 C  py        
-    21      0.196141   4 H  s                42      0.188914  10 C  px        
-    22      0.183558   4 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.598958D-01
-              MO Center=  6.6D-01, -2.7D-01, -1.1D-03, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.279689   6 C  py               13     -0.244228   2 C  py        
-    32      0.226960   6 C  py               43      0.218099  10 C  py        
-    36      0.182372   8 H  s                37      0.180981   8 H  s         
-    17     -0.153041   2 C  py        
-
- Vector   15  Occ=2.000000D+00  E=-3.334416D-01
-              MO Center=  2.8D-02,  2.7D-01,  2.5D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.293022   2 C  px                3     -0.230416   1 C  px        
-    27     -0.224096   6 C  px               16      0.203671   2 C  px        
-     7     -0.186733   1 C  px               42     -0.182238  10 C  px        
-    31     -0.174613   6 C  px               50      0.164978  11 H  s         
-    46     -0.155132  10 C  px        
-
- Vector   16  Occ=2.000000D+00  E=-2.408661D-01
-              MO Center=  2.3D-02,  6.5D-01,  1.9D-02, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.376305  10 C  pz               44      0.348478  10 C  pz        
-    18      0.314470   2 C  pz               14      0.309661   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.739810D-02
-              MO Center= -1.1D-02,  5.6D-01,  1.8D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.638886  10 C  pz               18      0.624362   2 C  pz        
-    14      0.375680   2 C  pz               20      0.340470   3 H  s         
-    44     -0.338678  10 C  pz               39      0.290175   9 H  s         
-    24     -0.211403   5 H  s                35     -0.201997   7 H  s         
-
- Vector   18  Occ=0.000000D+00  E= 1.182661D-01
-              MO Center=  2.1D-02, -3.9D-01, -9.9D-03, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.242485   1 C  s                30      1.216640   6 C  s         
-    24     -0.666631   5 H  s                37     -0.648723   8 H  s         
-    39     -0.647652   9 H  s                22     -0.642932   4 H  s         
-    45      0.643338  10 C  s                35     -0.638798   7 H  s         
-    20     -0.627402   3 H  s                52     -0.537473  12 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.556610D-01
-              MO Center=  2.3D-01, -2.9D-01,  2.6D-02, r^2= 5.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.861169   8 H  s                22      0.769735   4 H  s         
-    32     -0.729326   6 C  py                8     -0.701230   1 C  py        
-    35     -0.685282   7 H  s                39     -0.650414   9 H  s         
-    24     -0.601430   5 H  s                52      0.567823  12 H  s         
-    20     -0.490948   3 H  s                47     -0.464754  10 C  py        
-
- Vector   20  Occ=0.000000D+00  E= 1.684127D-01
-              MO Center= -2.1D-01,  7.3D-01,  9.6D-02, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.028629  11 H  s                52     -0.913322  12 H  s         
-    46      0.842333  10 C  px               22      0.708053   4 H  s         
-     7      0.658992   1 C  px               31      0.490326   6 C  px        
-    37     -0.466470   8 H  s                24     -0.418523   5 H  s         
-     6      0.391176   1 C  s                35      0.381553   7 H  s         
-
- Vector   21  Occ=0.000000D+00  E= 1.834902D-01
-              MO Center= -1.8D-01, -8.5D-01, -2.9D-02, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.776331   1 C  s                30     -1.550970   6 C  s         
-    20     -0.847699   3 H  s                24     -0.826579   5 H  s         
-    39      0.790128   9 H  s                22     -0.767458   4 H  s         
-    35      0.722834   7 H  s                37      0.695803   8 H  s         
-    16      0.295234   2 C  px                7     -0.256751   1 C  px        
-
- Vector   22  Occ=0.000000D+00  E= 1.902955D-01
-              MO Center=  8.3D-02, -6.2D-02, -1.9D-01, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.128734  10 C  s                39      0.879758   9 H  s         
-    33      0.787327   6 C  pz               52     -0.722370  12 H  s         
-    50     -0.690486  11 H  s                20      0.675762   3 H  s         
-     9      0.657989   1 C  pz               24     -0.647529   5 H  s         
-    35     -0.646510   7 H  s                30     -0.628115   6 C  s         
-
- Vector   23  Occ=0.000000D+00  E= 1.996923D-01
-              MO Center= -3.6D-02,  2.3D-01,  1.6D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.422359  10 C  s                50     -0.864053  11 H  s         
-    30     -0.779572   6 C  s                52     -0.774433  12 H  s         
-     9     -0.735513   1 C  pz               24      0.729347   5 H  s         
-    20     -0.649075   3 H  s                35      0.638021   7 H  s         
-    37      0.629609   8 H  s                33     -0.583817   6 C  pz        
-
- Vector   24  Occ=0.000000D+00  E= 2.074076D-01
-              MO Center= -1.3D-02, -1.1D+00, -1.3D-01, r^2= 4.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.056683   3 H  s                39     -1.031544   9 H  s         
-    35      1.001865   7 H  s                33     -0.969915   6 C  pz        
-     9      0.927416   1 C  pz               24     -0.851799   5 H  s         
-    30     -0.257768   6 C  s                37      0.246043   8 H  s         
-    29     -0.242854   6 C  pz               15      0.241135   2 C  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.354957D-01
-              MO Center= -2.5D-02,  2.2D-01,  1.3D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.065652   4 H  s                37     -1.012176   8 H  s         
-    32      0.894420   6 C  py                8     -0.834386   1 C  py        
-    50     -0.819957  11 H  s                52      0.689682  12 H  s         
-    46     -0.632957  10 C  px               24     -0.601348   5 H  s         
-    35      0.575515   7 H  s                30      0.569267   6 C  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.551200D-01
-              MO Center= -8.0D-02, -3.4D-01, -3.2D-03, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.863946   2 C  s                 6     -1.108612   1 C  s         
-    30     -1.076997   6 C  s                31      1.074130   6 C  px        
-     7     -0.978219   1 C  px               45     -0.734814  10 C  s         
-    17     -0.701322   2 C  py                8     -0.569500   1 C  py        
-    47      0.372758  10 C  py               39      0.317543   9 H  s         
-
- Vector   27  Occ=0.000000D+00  E= 3.452663D-01
-              MO Center=  9.5D-02,  2.2D-01,  1.2D-02, r^2= 4.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.356229   2 C  px               46     -1.490490  10 C  px        
-    30     -1.208170   6 C  s                52      1.151294  12 H  s         
-     6      1.117025   1 C  s                50     -1.095869  11 H  s         
-    31      0.963124   6 C  px               32     -0.966163   6 C  py        
-     7      0.951169   1 C  px                8      0.926378   1 C  py        
-
- Vector   28  Occ=0.000000D+00  E= 4.329786D-01
-              MO Center=  5.3D-02,  1.2D+00,  1.4D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.104308   2 C  py               45     -2.921906  10 C  s         
-    47      2.862227  10 C  py               15      2.323314   2 C  s         
-    31     -0.890595   6 C  px                7      0.858740   1 C  px        
-    37      0.644373   8 H  s                22      0.602727   4 H  s         
-     6      0.471345   1 C  s                30      0.427047   6 C  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.504330D-01
-              MO Center= -3.8D-02, -5.5D-01,  2.4D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.607153   6 C  px                8      0.501975   1 C  py        
-     7     -0.473593   1 C  px               27     -0.465912   6 C  px        
-     3      0.420719   1 C  px               21     -0.365204   4 H  s         
-    36     -0.355746   8 H  s                43      0.342097  10 C  py        
-     4     -0.314948   1 C  py               32      0.312422   6 C  py        
-
-
- center of mass
- --------------
- x =  -0.00604178 y =   0.05948040 z =   0.04945427
-
- moments of inertia (a.u.)
- ------------------
-         198.881998168064          -4.417811814223          17.482873143960
-          -4.417811814223         213.615655106117          -0.077951548944
-          17.482873143960          -0.077951548944         385.929371463405
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.023091      0.126960      0.126960     -0.277010
-     1   0 1 0     -0.194524     -0.348950     -0.348950      0.503376
-     1   0 0 1     -0.046535     -0.683029     -0.683029      1.319522
-
-     2   2 0 0    -18.883683    -75.102905    -75.102905    131.322128
-     2   1 1 0      0.128810     -1.387126     -1.387126      2.903063
-     2   1 0 1     -0.120394      5.494642      5.494642    -11.109678
-     2   0 2 0    -19.330420    -69.386023    -69.386023    119.441626
-     2   0 1 1     -0.116792     -0.041152     -0.041152     -0.034487
-     2   0 0 2    -20.769722    -16.683049    -16.683049     12.596375
-
-
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.444492  -1.234876   0.256187    0.000946  -0.001409  -0.001479
-   2 C      -0.005663   0.260705   0.144011    0.000820  -0.001388   0.000267
-   3 H      -2.760037  -2.278429  -1.517987   -0.001851  -0.001737  -0.000988
-   4 H      -4.052129   0.019655   0.562410    0.002591   0.000047  -0.000790
-   5 H      -2.376584  -2.642286   1.776616    0.000515  -0.000564  -0.001081
-   6 C       2.330765  -1.318297  -0.186577    0.000072  -0.000303   0.002241
-   7 H       2.486920  -2.771536   1.289828    0.001201   0.002567   0.006399
-   8 H       4.061824  -0.189146  -0.169715    0.000809  -0.001279   0.000549
-   9 H       2.071367  -2.115629  -2.079394   -0.010112   0.012881  -0.001009
-  10 C       0.109388   2.767403   0.028722    0.001420  -0.002444  -0.004435
-  11 H      -1.567861   3.920960   0.190309    0.001890  -0.003824   0.001570
-  12 H       1.919500   3.710179  -0.186612    0.001698  -0.002546  -0.001245
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.13   |
-                 ----------------------------------------
-string: finished bead   2 energy=       -156.369572
- string: running bead                     3
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    518.7
-   Time prior to 1st pass:    518.7
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215375
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.929D+05 #integrals = 8.796D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =    918826
-
- Grid integrated density:      31.999964598228
- Requested integration accuracy:   0.10E-05
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3553626133 -2.77D+02  7.57D-04  9.30D-04   519.7
- Grid integrated density:      31.999964597549
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     2   -156.3555197947 -1.57D-04  2.51D-04  5.80D-05   520.0
- Grid integrated density:      31.999964603505
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     3   -156.3555190348  7.60D-07  1.23D-04  6.97D-05   520.3
- Grid integrated density:      31.999964599025
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     4   -156.3555277391 -8.70D-06  2.62D-05  2.64D-06   520.6
- Grid integrated density:      31.999964596751
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     5   -156.3555280578 -3.19D-07  6.91D-06  1.64D-07   520.9
- Grid integrated density:      31.999964596882
- Requested integration accuracy:   0.10E-05
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3555280806 -2.27D-08  1.27D-06  1.80D-09   521.2
- Grid integrated density:      31.999964596953
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     7   -156.3555280809 -3.03D-10  3.61D-07  1.12D-10   521.5
-
-
-         Total DFT energy =     -156.355528080872
-      One electron energy =     -446.829779755728
-           Coulomb energy =      194.694068158941
-    Exchange-Corr. energy =      -24.608817560636
- Nuclear repulsion energy =      120.389001076550
-
- Numeric. integr. density =       31.999964596953
-
-     Total iterative time =      2.7s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009589D+01
-              MO Center=  5.6D-02,  1.5D+00,  4.0D-03, r^2= 3.0D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985265  10 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.121589D-01
-              MO Center=  7.1D-02,  4.9D-02,  3.1D-02, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.340443   2 C  s                30      0.254372   6 C  s         
-     6      0.215557   1 C  s                45      0.184697  10 C  s         
-    11      0.168651   2 C  s                10     -0.162915   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.927092D-01
-              MO Center= -5.0D-01, -5.3D-01,  7.5D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.539269   1 C  s                30     -0.354567   6 C  s         
-     1     -0.176154   1 C  s                 2      0.166523   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.772164D-01
-              MO Center=  3.3D-01,  4.2D-01,  1.0D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.414035  10 C  s                30      0.390529   6 C  s         
-    13     -0.197940   2 C  py               41     -0.171152  10 C  s         
-    40      0.163602  10 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.162500D-01
-              MO Center=  7.8D-02,  3.8D-01,  5.3D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.476704   2 C  s                45     -0.276452  10 C  s         
-    30     -0.214453   6 C  s                43     -0.201124  10 C  py        
-     6     -0.187288   1 C  s                27     -0.156463   6 C  px        
-     3      0.150363   1 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.551630D-01
-              MO Center=  1.8D-01,  4.8D-02,  5.2D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.222042  10 C  px               12      0.166628   2 C  px        
-    34     -0.155669   7 H  s                29     -0.153468   6 C  pz        
-    28      0.150409   6 C  py        
-
- Vector   10  Occ=2.000000D+00  E=-4.449122D-01
-              MO Center=  4.4D-02,  2.6D-01,  5.3D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.228442  10 C  py               13      0.221679   2 C  py        
-    27      0.190106   6 C  px                3     -0.180953   1 C  px        
-    17      0.154267   2 C  py               45     -0.150979  10 C  s         
-
- Vector   11  Occ=2.000000D+00  E=-4.392641D-01
-              MO Center=  3.7D-02, -2.7D-01, -2.6D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.230032   6 C  pz               42      0.167490  10 C  px        
-    38     -0.164934   9 H  s                 5      0.163781   1 C  pz        
-    33      0.161775   6 C  pz        
-
- Vector   12  Occ=2.000000D+00  E=-3.907222D-01
-              MO Center= -5.8D-01, -8.2D-01, -8.8D-02, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.318786   1 C  pz                9      0.254056   1 C  pz        
-    19     -0.214064   3 H  s                29     -0.203022   6 C  pz        
-    20     -0.200464   3 H  s                33     -0.167299   6 C  pz        
-
- Vector   13  Occ=2.000000D+00  E=-3.723286D-01
-              MO Center= -5.9D-01,  1.9D-02,  1.9D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.287272   1 C  py                8      0.226573   1 C  py        
-    42      0.196942  10 C  px               21      0.176982   4 H  s         
-    23     -0.167330   5 H  s                24     -0.165294   5 H  s         
-    22      0.162265   4 H  s                51      0.155811  12 H  s         
-    52      0.155116  12 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.548032D-01
-              MO Center=  6.4D-01, -3.5D-01,  6.8D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.247905   6 C  py               13     -0.212029   2 C  py        
-    37      0.207394   8 H  s                32      0.201965   6 C  py        
-    36      0.198902   8 H  s                 3      0.193404   1 C  px        
-    43      0.181087  10 C  py               35     -0.150108   7 H  s         
-
- Vector   15  Occ=2.000000D+00  E=-3.289466D-01
-              MO Center=  1.4D-01,  2.0D-01,  3.2D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.280789   2 C  px               16      0.201506   2 C  px        
-    27     -0.199592   6 C  px               28      0.198336   6 C  py        
-     3     -0.194799   1 C  px               50      0.172760  11 H  s         
-    42     -0.166661  10 C  px                7     -0.162827   1 C  px        
-    32      0.153603   6 C  py               31     -0.152396   6 C  px        
-
- Vector   16  Occ=2.000000D+00  E=-2.370183D-01
-              MO Center=  3.6D-02,  6.7D-01,  1.7D-02, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.373944  10 C  pz               44      0.346702  10 C  pz        
-    18      0.318806   2 C  pz               14      0.305586   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.628594D-02
-              MO Center= -5.1D-02,  5.6D-01,  1.8D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.633211   2 C  pz               48     -0.627594  10 C  pz        
-    20      0.409970   3 H  s                14      0.374856   2 C  pz        
-    39      0.328106   9 H  s                44     -0.327549  10 C  pz        
-     6     -0.159392   1 C  s                24     -0.151570   5 H  s         
-
- Vector   18  Occ=0.000000D+00  E= 1.144244D-01
-              MO Center=  1.4D-01, -5.2D-01, -4.0D-02, r^2= 5.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.226229   6 C  s                 6      1.169109   1 C  s         
-    39     -0.739679   9 H  s                24     -0.702224   5 H  s         
-    35     -0.689047   7 H  s                20     -0.588324   3 H  s         
-    45      0.572164  10 C  s                37     -0.552496   8 H  s         
-    22     -0.537812   4 H  s                52     -0.507007  12 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.522823D-01
-              MO Center=  4.0D-01, -8.1D-02,  4.3D-02, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.906355   8 H  s                22      0.845329   4 H  s         
-    32     -0.691656   6 C  py               39     -0.667805   9 H  s         
-    35     -0.656446   7 H  s                52      0.643153  12 H  s         
-     8     -0.583835   1 C  py               45     -0.505092  10 C  s         
-    31     -0.470682   6 C  px               47     -0.450052  10 C  py        
-
- Vector   20  Occ=0.000000D+00  E= 1.697659D-01
-              MO Center= -3.0D-01,  7.3D-01,  1.4D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.058425  11 H  s                52     -0.867679  12 H  s         
-    22      0.836428   4 H  s                46      0.837465  10 C  px        
-     7      0.723784   1 C  px               37     -0.472350   8 H  s         
-    31      0.445800   6 C  px               35      0.406518   7 H  s         
-    24     -0.346676   5 H  s                16      0.318080   2 C  px        
-
- Vector   21  Occ=0.000000D+00  E= 1.812258D-01
-              MO Center= -6.8D-02, -9.7D-01, -2.8D-02, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.543204   1 C  s                30     -1.405284   6 C  s         
-    24     -1.241037   5 H  s                39      1.073536   9 H  s         
-    37      0.709469   8 H  s                20     -0.563194   3 H  s         
-    33      0.510927   6 C  pz                8     -0.464292   1 C  py        
-    22     -0.285442   4 H  s                16      0.259492   2 C  px        
-
- Vector   22  Occ=0.000000D+00  E= 1.831516D-01
-              MO Center= -2.5D-01, -2.5D-01, -1.8D-01, r^2= 5.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.106036   1 C  s                20     -1.044286   3 H  s         
-    35      0.935828   7 H  s                45     -0.907500  10 C  s         
-    33     -0.697087   6 C  pz               52      0.698513  12 H  s         
-    22     -0.652666   4 H  s                 9     -0.621331   1 C  pz        
-    50      0.535779  11 H  s                39     -0.527091   9 H  s         
-
- Vector   23  Occ=0.000000D+00  E= 2.019807D-01
-              MO Center=  2.8D-01,  4.8D-01,  1.5D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.536545  10 C  s                30     -1.077621   6 C  s         
-    50     -0.955908  11 H  s                52     -0.844847  12 H  s         
-    37      0.821284   8 H  s                35      0.666574   7 H  s         
-     9     -0.574553   1 C  pz               33     -0.555701   6 C  pz        
-    24      0.538011   5 H  s                20     -0.510431   3 H  s         
-
- Vector   24  Occ=0.000000D+00  E= 2.100233D-01
-              MO Center= -2.7D-01, -9.9D-01, -1.6D-01, r^2= 4.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.178109   3 H  s                 9      1.013351   1 C  pz        
-    35      0.900603   7 H  s                39     -0.888505   9 H  s         
-    33     -0.835309   6 C  pz               24     -0.759014   5 H  s         
-    22     -0.519279   4 H  s                30     -0.507829   6 C  s         
-    15      0.427536   2 C  s                37      0.414728   8 H  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.350123D-01
-              MO Center= -1.3D-01,  2.0D-01,  2.3D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.043839   4 H  s                50     -0.917646  11 H  s         
-    37     -0.899610   8 H  s                32      0.892552   6 C  py        
-     8     -0.828257   1 C  py               24     -0.727772   5 H  s         
-    35      0.709834   7 H  s                30      0.677615   6 C  s         
-    46     -0.643208  10 C  px               52      0.625585  12 H  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.598472D-01
-              MO Center= -1.5D-01, -3.3D-01,  2.0D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.859638   2 C  s                 6     -1.144143   1 C  s         
-    31      1.104770   6 C  px               30     -1.047625   6 C  s         
-     7     -0.963432   1 C  px               45     -0.727951  10 C  s         
-    17     -0.701890   2 C  py                8     -0.663260   1 C  py        
-    37     -0.398994   8 H  s                39      0.389436   9 H  s         
-
- Vector   27  Occ=0.000000D+00  E= 3.428957D-01
-              MO Center=  1.7D-01,  2.5D-01,  1.2D-02, r^2= 4.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.324502   2 C  px               46     -1.484618  10 C  px        
-    30     -1.271276   6 C  s                52      1.192705  12 H  s         
-     6      1.093121   1 C  s                50     -1.073020  11 H  s         
-    31      1.014814   6 C  px                8      0.908465   1 C  py        
-    32     -0.906838   6 C  py                7      0.899627   1 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.231282D-01
-              MO Center=  5.8D-02,  1.2D+00,  8.2D-03, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.086960   2 C  py               45     -2.964588  10 C  s         
-    47      2.794128  10 C  py               15      2.323531   2 C  s         
-     7      0.853158   1 C  px               31     -0.851275   6 C  px        
-    37      0.617410   8 H  s                22      0.538427   4 H  s         
-     6      0.509490   1 C  s                30      0.383817   6 C  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.513353D-01
-              MO Center= -5.1D-02, -5.6D-01,  5.0D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.656518   6 C  px                8      0.563158   1 C  py        
-    27     -0.467831   6 C  px                7     -0.431137   1 C  px        
-     3      0.411154   1 C  px               21     -0.362494   4 H  s         
-    36     -0.346743   8 H  s                43      0.336915  10 C  py        
-    15      0.327334   2 C  s                 4     -0.321904   1 C  py        
-
-
- center of mass
- --------------
- x =  -0.01304757 y =   0.07757593 z =   0.09491143
-
- moments of inertia (a.u.)
- ------------------
-         196.580754428387          -8.822548123606          15.417825341164
-          -8.822548123606         211.211787540120           3.537800057140
-          15.417825341164           3.537800057140         380.741655502568
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.039465      0.251771      0.251771     -0.543006
-     1   0 1 0     -0.192106     -0.689266     -0.689266      1.186425
-     1   0 0 1     -0.071084     -1.335498     -1.335498      2.599913
-
-     2   2 0 0    -18.938172    -74.175987    -74.175987    129.413802
-     2   1 1 0      0.263122     -2.847283     -2.847283      5.957688
-     2   1 0 1      0.010857      4.857351      4.857351     -9.703845
-     2   0 2 0    -19.597151    -68.538592    -68.538592    117.480032
-     2   0 1 1     -0.334004      1.036403      1.036403     -2.406810
-     2   0 0 2    -20.716289    -16.816493    -16.816493     12.916697
-
-
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.431891  -1.266856   0.283133    0.001859  -0.002835  -0.003418
-   2 C      -0.022784   0.279789   0.277235    0.002383  -0.004044  -0.003295
-   3 H      -2.783967  -2.152383  -1.575519   -0.003669  -0.003426  -0.002248
-   4 H      -4.029368  -0.049486   0.723734    0.005707   0.000356  -0.001410
-   5 H      -2.325924  -2.812125   1.658784    0.000845  -0.001269  -0.001938
-   6 C       2.318243  -1.252102  -0.114169    0.001835  -0.003057   0.004290
-   7 H       2.436890  -2.852381   1.218275    0.002413   0.003623   0.016515
-   8 H       4.060649  -0.154934   0.065851    0.001776  -0.002415   0.001440
-   9 H       1.899951  -1.560052  -2.135479   -0.023721   0.029290  -0.001593
-  10 C       0.105485   2.768880   0.007472    0.002975  -0.004758  -0.010429
-  11 H      -1.555152   3.930018   0.169177    0.004192  -0.007253   0.004261
-  12 H       1.939592   3.659499  -0.246934    0.003405  -0.004213  -0.002177
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.11   |
-                 ----------------------------------------
-string: finished bead   3 energy=       -156.355528
- string: running bead                     4
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    522.1
-   Time prior to 1st pass:    522.1
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 172156
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.946D+05 #integrals = 8.829D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =    917934
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3072005383 -2.77D+02  1.28D-03  2.92D-03   523.4
- d= 0,ls=0.0,diis     2   -156.3077569179 -5.56D-04  6.08D-04  4.44D-04   523.7
- d= 0,ls=0.0,diis     3   -156.3077697750 -1.29D-05  2.96D-04  3.64D-04   524.0
- d= 0,ls=0.0,diis     4   -156.3078155515 -4.58D-05  6.95D-05  1.69D-05   524.3
- d= 0,ls=0.0,diis     5   -156.3078175854 -2.03D-06  2.33D-05  1.59D-06   524.6
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3078178049 -2.19D-07  4.53D-06  3.19D-08   524.9
- d= 0,ls=0.0,diis     7   -156.3078178097 -4.80D-09  1.85D-06  2.56D-09   525.2
-
-
-         Total DFT energy =     -156.307817809683
-      One electron energy =     -447.307423233580
-           Coulomb energy =      194.895143709839
-    Exchange-Corr. energy =      -24.577819480852
- Nuclear repulsion energy =      120.682281194909
-
- Numeric. integr. density =       32.000030871267
-
-     Total iterative time =      3.0s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009096D+01
-              MO Center=  4.8D-02,  1.5D+00, -5.2D-02, r^2= 2.9D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985434  10 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.243890D-01
-              MO Center=  1.1D-01,  4.8D-02, -2.0D-03, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.374245   2 C  s                30      0.247577   6 C  s         
-     6      0.191036   1 C  s                10     -0.165589   2 C  s         
-    11      0.164229   2 C  s                45      0.160769  10 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.967633D-01
-              MO Center= -6.8D-01, -4.9D-01,  9.5D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.562440   1 C  s                30     -0.286626   6 C  s         
-     1     -0.183844   1 C  s                 2      0.173867   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.731140D-01
-              MO Center=  3.7D-01,  4.8D-01,  1.7D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.419189  10 C  s                30      0.402234   6 C  s         
-    13     -0.200227   2 C  py               41     -0.170152  10 C  s         
-    40      0.163860  10 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.189030D-01
-              MO Center=  2.9D-01,  1.9D-01,  7.8D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.472012   2 C  s                45     -0.271740  10 C  s         
-    30     -0.264904   6 C  s                 6     -0.181594   1 C  s         
-    43     -0.175369  10 C  py               27     -0.171888   6 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.684211D-01
-              MO Center=  2.0D-01, -1.8D-01, -8.3D-03, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.179811   6 C  pz               42     -0.170059  10 C  px        
-
- Vector   10  Occ=2.000000D+00  E=-4.454965D-01
-              MO Center= -5.0D-02,  2.5D-01,  1.1D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.229864  10 C  py               13      0.223671   2 C  py        
-     3     -0.185440   1 C  px               27      0.182038   6 C  px        
-    45     -0.177517  10 C  s                17      0.170920   2 C  py        
-
- Vector   11  Occ=2.000000D+00  E=-4.318993D-01
-              MO Center= -2.8D-01,  9.9D-02,  1.8D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.212329  10 C  px                5      0.191144   1 C  pz        
-    23      0.153311   5 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.930448D-01
-              MO Center= -6.8D-01, -5.2D-01, -9.7D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.288213   1 C  pz                9      0.231301   1 C  pz        
-    19     -0.207483   3 H  s                20     -0.194359   3 H  s         
-    29     -0.165984   6 C  pz        
-
- Vector   13  Occ=2.000000D+00  E=-3.737463D-01
-              MO Center= -3.9D-01,  1.1D-01,  1.8D-01, r^2= 3.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.267649   1 C  py               42      0.223422  10 C  px        
-     8      0.211620   1 C  py               23     -0.182941   5 H  s         
-    24     -0.179552   5 H  s                51      0.171080  12 H  s         
-    52      0.167588  12 H  s                46      0.160541  10 C  px        
-
- Vector   14  Occ=2.000000D+00  E=-3.520816D-01
-              MO Center=  4.4D-01, -3.2D-01,  1.2D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.242673   1 C  px               37      0.214533   8 H  s         
-    36      0.195059   8 H  s                27      0.192608   6 C  px        
-    28      0.191815   6 C  py                7      0.188027   1 C  px        
-    13     -0.168482   2 C  py               12     -0.167511   2 C  px        
-    32      0.156211   6 C  py               31      0.153196   6 C  px        
-
- Vector   15  Occ=2.000000D+00  E=-3.224501D-01
-              MO Center=  2.9D-01, -1.1D-03, -2.7D-03, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.244692   2 C  px               28      0.223454   6 C  py        
-    16      0.190447   2 C  px               32      0.175338   6 C  py        
-    27     -0.160051   6 C  px               39     -0.159233   9 H  s         
-
- Vector   16  Occ=2.000000D+00  E=-2.202792D-01
-              MO Center=  1.7D-01,  6.2D-01, -7.8D-02, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.378315  10 C  pz               44      0.341262  10 C  pz        
-    18      0.308061   2 C  pz               14      0.269304   2 C  pz        
-    33     -0.192960   6 C  pz               29     -0.179916   6 C  pz        
-    39      0.169953   9 H  s         
-
- Vector   17  Occ=0.000000D+00  E= 3.299194D-02
-              MO Center= -8.2D-02,  5.4D-01, -4.0D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.676082   2 C  pz               48     -0.598064  10 C  pz        
-    20      0.447722   3 H  s                14      0.380126   2 C  pz        
-    39      0.362872   9 H  s                44     -0.305316  10 C  pz        
-     6     -0.191452   1 C  s                 9      0.163719   1 C  pz        
-    45      0.160942  10 C  s         
-
- Vector   18  Occ=0.000000D+00  E= 8.885734D-02
-              MO Center=  6.6D-01, -7.0D-01, -3.7D-01, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.174373   6 C  s                39     -1.055607   9 H  s         
-    35     -0.690835   7 H  s                 6      0.650484   1 C  s         
-    24     -0.480609   5 H  s                33     -0.405263   6 C  pz        
-    20     -0.394998   3 H  s                32     -0.343910   6 C  py        
-    45      0.332978  10 C  s                15      0.330876   2 C  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.395116D-01
-              MO Center=  3.3D-02,  2.5D-01,  6.6D-02, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.189693   1 C  s                22     -0.984318   4 H  s         
-    37     -0.887750   8 H  s                52     -0.725116  12 H  s         
-    45      0.620564  10 C  s                39      0.528037   9 H  s         
-    31      0.518840   6 C  px               47      0.494635  10 C  py        
-    50     -0.442463  11 H  s                33      0.367189   6 C  pz        
-
- Vector   20  Occ=0.000000D+00  E= 1.654591D-01
-              MO Center=  4.7D-01, -3.5D-01,  1.4D-01, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.976896   7 H  s                37     -0.765796   8 H  s         
-    39     -0.728911   9 H  s                24      0.725048   5 H  s         
-    33     -0.722592   6 C  pz               50      0.710559  11 H  s         
-    32      0.641670   6 C  py               46      0.478044  10 C  px        
-     8      0.444758   1 C  py               52     -0.417064  12 H  s         
-
- Vector   21  Occ=0.000000D+00  E= 1.695934D-01
-              MO Center= -6.8D-01,  1.6D-02,  2.5D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.037718   5 H  s                22     -0.942352   4 H  s         
-    52      0.816990  12 H  s                 7     -0.728898   1 C  px        
-    50     -0.673537  11 H  s                46     -0.652312  10 C  px        
-     8      0.577889   1 C  py               30      0.454728   6 C  s         
-    39     -0.419200   9 H  s                31     -0.300937   6 C  px        
-
- Vector   22  Occ=0.000000D+00  E= 1.791538D-01
-              MO Center= -4.6D-01, -5.3D-01, -1.1D-01, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.725925   1 C  s                20     -1.185072   3 H  s         
-    30     -0.790525   6 C  s                24     -0.739266   5 H  s         
-    35      0.742565   7 H  s                45     -0.662776  10 C  s         
-    52      0.567115  12 H  s                37      0.488670   8 H  s         
-    50      0.455493  11 H  s                22     -0.430770   4 H  s         
-
- Vector   23  Occ=0.000000D+00  E= 2.006249D-01
-              MO Center=  8.9D-01,  5.3D-01,  1.7D-01, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.480455   6 C  s                45     -1.447695  10 C  s         
-    37     -1.063566   8 H  s                50      0.950567  11 H  s         
-    52      0.874699  12 H  s                35     -0.825484   7 H  s         
-    33      0.585114   6 C  pz               17      0.429409   2 C  py        
-    15     -0.412766   2 C  s                47     -0.392101  10 C  py        
-
- Vector   24  Occ=0.000000D+00  E= 2.094909D-01
-              MO Center= -1.0D+00, -5.6D-01, -1.6D-01, r^2= 4.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.323696   3 H  s                 9      1.187646   1 C  pz        
-    22     -0.854926   4 H  s                45     -0.770195  10 C  s         
-    24     -0.747072   5 H  s                39     -0.528968   9 H  s         
-    15      0.507584   2 C  s                35      0.460774   7 H  s         
-    50      0.440601  11 H  s                18     -0.401323   2 C  pz        
-
- Vector   25  Occ=0.000000D+00  E= 2.368633D-01
-              MO Center= -1.7D-01,  2.3D-01,  2.3D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.036718  11 H  s                22     -0.932105   4 H  s         
-    32     -0.883304   6 C  py               24      0.812914   5 H  s         
-     8      0.787750   1 C  py               35     -0.774259   7 H  s         
-    37      0.755302   8 H  s                46      0.696203  10 C  px        
-    30     -0.647938   6 C  s                52     -0.623773  12 H  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.565686D-01
-              MO Center= -2.7D-01, -3.4D-01,  9.8D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.821263   2 C  s                 6     -1.227075   1 C  s         
-    31      1.061164   6 C  px                7     -0.974052   1 C  px        
-    30     -0.881030   6 C  s                 8     -0.724065   1 C  py        
-    17     -0.706041   2 C  py               45     -0.686838  10 C  s         
-    37     -0.429468   8 H  s                47      0.377611  10 C  py        
-
- Vector   27  Occ=0.000000D+00  E= 3.400438D-01
-              MO Center=  2.4D-01,  2.9D-01, -7.4D-03, r^2= 4.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.276613   2 C  px               46     -1.458524  10 C  px        
-    30     -1.360244   6 C  s                52      1.198062  12 H  s         
-    31      1.092176   6 C  px                6      1.038241   1 C  s         
-    50     -1.042805  11 H  s                32     -0.904970   6 C  py        
-     8      0.878396   1 C  py                7      0.819192   1 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.105323D-01
-              MO Center=  5.7D-02,  1.2D+00, -3.2D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.010148   2 C  py               45     -2.933473  10 C  s         
-    47      2.678985  10 C  py               15      2.272974   2 C  s         
-     7      0.825755   1 C  px               31     -0.813785   6 C  px        
-    37      0.595046   8 H  s                 6      0.517000   1 C  s         
-    22      0.463509   4 H  s                48     -0.446360  10 C  pz        
-
- Vector   29  Occ=0.000000D+00  E= 6.492878D-01
-              MO Center= -7.7D-02, -5.8D-01,  4.1D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.681050   6 C  px                8      0.603705   1 C  py        
-    27     -0.465040   6 C  px                3      0.415995   1 C  px        
-     7     -0.413187   1 C  px               21     -0.355757   4 H  s         
-    43      0.333410  10 C  py               36     -0.321631   8 H  s         
-     4     -0.319147   1 C  py               15      0.316898   2 C  s         
-
-
- center of mass
- --------------
- x =  -0.02174243 y =   0.09774847 z =   0.08722675
-
- moments of inertia (a.u.)
- ------------------
-         195.034104486058         -11.854772826899          13.141979513686
-         -11.854772826899         209.913188677336           9.729528944467
-          13.141979513686           9.729528944467         377.190412266157
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.094990      0.432222      0.432222     -0.959434
-     1   0 1 0     -0.199637     -1.134971     -1.134971      2.070305
-     1   0 0 1     -0.021103     -1.214760     -1.214760      2.408416
-
-     2   2 0 0    -19.103679    -73.482448    -73.482448    127.861217
-     2   1 1 0      0.474944     -3.944997     -3.944997      8.364938
-     2   1 0 1      0.275297      4.137583      4.137583     -7.999870
-     2   0 2 0    -20.014021    -67.972689    -67.972689    115.931357
-     2   0 1 1     -0.631638      2.896081      2.896081     -6.423801
-     2   0 0 2    -20.814290    -16.960074    -16.960074     13.105857
-
-
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.424407  -1.287547   0.284295    0.002797  -0.004587  -0.005275
-   2 C      -0.032439   0.292375   0.297970    0.009701  -0.014142  -0.021099
-   3 H      -2.873969  -2.023753  -1.616834   -0.004257  -0.003448  -0.002369
-   4 H      -3.980237  -0.096262   0.894625    0.008026   0.000729  -0.001527
-   5 H      -2.265214  -2.934477   1.532235    0.000087  -0.002429  -0.001858
-   6 C       2.324063  -1.208097  -0.070274    0.008352  -0.009711   0.019343
-   7 H       2.412939  -2.904416   1.206796    0.005218  -0.002571   0.033497
-   8 H       4.067610  -0.123871   0.223389    0.005447  -0.001584   0.003629
-   9 H       1.540504  -0.837861  -2.142849   -0.052264   0.058290  -0.010869
-  10 C       0.090453   2.773317  -0.098270    0.004254  -0.005122  -0.020048
-  11 H      -1.547169   3.927980   0.165016    0.007976  -0.010478   0.008368
-  12 H       1.940084   3.642672  -0.336282    0.004663  -0.004946  -0.001792
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   4 energy=       -156.307818
- string: running bead                     5
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    525.9
-   Time prior to 1st pass:    525.9
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215007
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.947D+05 #integrals = 8.820D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1146615
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2199165589 -2.76D+02  1.16D-03  1.28D-03   526.9
- d= 0,ls=0.0,diis     2   -156.2202332047 -3.17D-04  4.66D-04  6.15D-05   527.2
- d= 0,ls=0.0,diis     3   -156.2202064202  2.68D-05  3.09D-04  2.58D-04   527.5
- d= 0,ls=0.0,diis     4   -156.2202452038 -3.88D-05  5.32D-05  6.25D-06   527.8
- d= 0,ls=0.0,diis     5   -156.2202461498 -9.46D-07  1.54D-05  3.43D-07   528.1
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2202461983 -4.85D-08  4.54D-06  4.54D-08   528.4
- d= 0,ls=0.0,diis     7   -156.2202462055 -7.13D-09  2.39D-06  1.81D-09   528.7
-
-
-         Total DFT energy =     -156.220246205454
-      One electron energy =     -446.104945016905
-           Coulomb energy =      194.222024542138
-    Exchange-Corr. energy =      -24.522376925659
- Nuclear repulsion energy =      120.185051194972
-
- Numeric. integr. density =       31.999998458911
-
-     Total iterative time =      2.8s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.008887D+01
-              MO Center=  4.4D-02,  1.5D+00, -1.3D-01, r^2= 2.9D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985559  10 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.385207D-01
-              MO Center=  1.0D-01,  5.5D-02, -5.6D-02, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.450785   2 C  s                 6      0.181708   1 C  s         
-    30      0.177940   6 C  s                10     -0.174466   2 C  s         
-    11      0.165084   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-7.019949D-01
-              MO Center= -7.8D-01, -4.5D-01,  9.5D-02, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.568106   1 C  s                30     -0.202631   6 C  s         
-     1     -0.187247   1 C  s                 2      0.177816   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.652987D-01
-              MO Center=  4.4D-01,  4.2D-01,  5.4D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.405030  10 C  s                30      0.401532   6 C  s         
-    13     -0.200389   2 C  py               41     -0.161337  10 C  s         
-    40      0.157183  10 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.319902D-01
-              MO Center=  4.6D-01,  1.1D-01,  8.2D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.463257   2 C  s                30     -0.329020   6 C  s         
-    45     -0.293838  10 C  s                 6     -0.165996   1 C  s         
-    27     -0.155347   6 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.749357D-01
-              MO Center= -1.1D-01, -1.1D-01, -1.3D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.175189   2 C  px               42      0.170796  10 C  px        
-    15     -0.158539   2 C  s                 3     -0.154342   1 C  px        
-    16      0.152269   2 C  px        
-
- Vector   10  Occ=2.000000D+00  E=-4.481479D-01
-              MO Center= -5.9D-02,  1.6D-01,  1.2D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.206299   2 C  py               43     -0.203507  10 C  py        
-    45     -0.193834  10 C  s                27      0.190936   6 C  px        
-     4      0.183919   1 C  py               17      0.172568   2 C  py        
-     3     -0.152612   1 C  px        
-
- Vector   11  Occ=2.000000D+00  E=-4.311748D-01
-              MO Center= -6.4D-01, -2.5D-01,  3.4D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.286246   1 C  pz                9      0.223506   1 C  pz        
-    19     -0.157563   3 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.828511D-01
-              MO Center= -4.9D-01,  5.5D-02,  4.9D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.237080  10 C  py               13      0.222763   2 C  py        
-     4     -0.190389   1 C  py               21     -0.169130   4 H  s         
-    22     -0.167525   4 H  s                 8     -0.153204   1 C  py        
-
- Vector   13  Occ=2.000000D+00  E=-3.750698D-01
-              MO Center=  5.9D-02,  1.3D-01,  1.6D-01, r^2= 4.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.238576  10 C  px                4      0.192545   1 C  py        
-    46      0.171707  10 C  px               28     -0.167077   6 C  py        
-     8      0.155018   1 C  py               51      0.151912  12 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.580155D-01
-              MO Center=  2.1D-01, -6.7D-02,  9.0D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.216281   1 C  px                7      0.168573   1 C  px        
-    37      0.166820   8 H  s                12     -0.160242   2 C  px        
-    28      0.160614   6 C  py               13     -0.155195   2 C  py        
-    36      0.151179   8 H  s                52      0.150832  12 H  s         
-
- Vector   15  Occ=2.000000D+00  E=-3.397361D-01
-              MO Center=  8.7D-02, -8.0D-02, -7.9D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.227431   2 C  px               39     -0.197727   9 H  s         
-    14      0.181819   2 C  pz               27     -0.178250   6 C  px        
-    16      0.169361   2 C  px               28      0.165280   6 C  py        
-    18      0.159292   2 C  pz                5     -0.156500   1 C  pz        
-    20      0.151666   3 H  s         
-
- Vector   16  Occ=2.000000D+00  E=-1.703961D-01
-              MO Center=  5.5D-01,  4.2D-01, -1.7D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.434061  10 C  pz               33     -0.389933   6 C  pz        
-    44      0.338929  10 C  pz               29     -0.281481   6 C  pz        
-    18      0.181814   2 C  pz               39      0.176749   9 H  s         
-    30      0.157094   6 C  s         
-
- Vector   17  Occ=0.000000D+00  E=-3.736278D-03
-              MO Center=  6.8D-01, -4.6D-02, -4.9D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.778888   9 H  s                30     -0.605007   6 C  s         
-    33      0.487169   6 C  pz               48      0.365727  10 C  pz        
-    45     -0.294027  10 C  s                29      0.285540   6 C  pz        
-    35      0.249633   7 H  s                44      0.231623  10 C  pz        
-    38      0.228138   9 H  s                 6     -0.151925   1 C  s         
-
- Vector   18  Occ=0.000000D+00  E= 3.465868D-02
-              MO Center= -8.7D-03,  1.7D-01, -4.5D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.864652   9 H  s                18      0.781864   2 C  pz        
-    20      0.522789   3 H  s                48     -0.395440  10 C  pz        
-    14      0.390602   2 C  pz               15     -0.356484   2 C  s         
-     6     -0.234255   1 C  s                 9      0.191630   1 C  pz        
-    44     -0.180671  10 C  pz        
-
- Vector   19  Occ=0.000000D+00  E= 1.281115D-01
-              MO Center= -3.2D-01, -1.5D-01,  2.9D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.406774   1 C  s                24     -0.860464   5 H  s         
-    22     -0.848624   4 H  s                37     -0.671633   8 H  s         
-    52     -0.654822  12 H  s                45      0.600561  10 C  s         
-    30      0.585227   6 C  s                47      0.482412  10 C  py        
-    35     -0.476770   7 H  s                31      0.471828   6 C  px        
-
- Vector   20  Occ=0.000000D+00  E= 1.606780D-01
-              MO Center= -2.3D-01, -8.1D-01,  4.7D-01, r^2= 4.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.016708   5 H  s                35      0.972185   7 H  s         
-    22     -0.920887   4 H  s                 8      0.901916   1 C  py        
-    32      0.737350   6 C  py               37     -0.698055   8 H  s         
-    33     -0.380478   6 C  pz                6      0.286715   1 C  s         
-     4      0.247580   1 C  py                9     -0.247424   1 C  pz        
-
- Vector   21  Occ=0.000000D+00  E= 1.654030D-01
-              MO Center= -2.5D-01,  4.2D-01,  2.0D-01, r^2= 5.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.945360  11 H  s                52     -0.832089  12 H  s         
-     7      0.814286   1 C  px               46      0.751241  10 C  px        
-    22      0.723324   4 H  s                35      0.572933   7 H  s         
-    24     -0.538845   5 H  s                37     -0.455419   8 H  s         
-     6      0.439197   1 C  s                15     -0.426693   2 C  s         
-
- Vector   22  Occ=0.000000D+00  E= 1.774418D-01
-              MO Center= -3.1D-01, -3.6D-01, -1.5D-01, r^2= 6.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.752927   1 C  s                20     -1.164871   3 H  s         
-    30     -0.832196   6 C  s                37      0.684438   8 H  s         
-    52      0.664183  12 H  s                24     -0.659232   5 H  s         
-    45     -0.661556  10 C  s                35      0.588385   7 H  s         
-    22     -0.515265   4 H  s                15     -0.439242   2 C  s         
-
- Vector   23  Occ=0.000000D+00  E= 2.010690D-01
-              MO Center=  5.7D-01, -1.6D-01,  1.4D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.703670   6 C  s                37     -0.975212   8 H  s         
-    45     -0.962863  10 C  s                35     -0.927085   7 H  s         
-    20     -0.741897   3 H  s                15     -0.688041   2 C  s         
-    50      0.680220  11 H  s                 9     -0.640450   1 C  pz        
-    52      0.616662  12 H  s                24      0.398782   5 H  s         
-
- Vector   24  Occ=0.000000D+00  E= 2.067366D-01
-              MO Center= -8.2D-01,  2.9D-01, -1.1D-01, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.473152  10 C  s                20     -1.130537   3 H  s         
-     9     -1.034272   1 C  pz               50     -0.874811  11 H  s         
-    22      0.787898   4 H  s                52     -0.752178  12 H  s         
-    24      0.621641   5 H  s                15     -0.455424   2 C  s         
-    18      0.413167   2 C  pz               39      0.358843   9 H  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.435005D-01
-              MO Center= -3.5D-01, -1.4D-01,  1.7D-01, r^2= 3.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.727896   2 C  s                 6     -1.091413   1 C  s         
-     7     -1.007079   1 C  px               31      0.861488   6 C  px        
-    45     -0.837956  10 C  s                30     -0.811908   6 C  s         
-    50      0.692165  11 H  s                17     -0.509925   2 C  py        
-     8     -0.471935   1 C  py               46      0.471162  10 C  px        
-
- Vector   26  Occ=0.000000D+00  E= 2.458397D-01
-              MO Center=  2.8D-01,  2.1D-01,  2.7D-01, r^2= 6.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      1.002509   8 H  s                35     -0.959519   7 H  s         
-    50      0.920323  11 H  s                32     -0.887389   6 C  py        
-    52     -0.856632  12 H  s                 8      0.798285   1 C  py        
-    22     -0.781513   4 H  s                46      0.764761  10 C  px        
-    24      0.725944   5 H  s                15     -0.409632   2 C  s         
-
- Vector   27  Occ=0.000000D+00  E= 3.492285D-01
-              MO Center=  3.5D-01,  1.6D-01,  6.3D-02, r^2= 4.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.332067   2 C  px               30     -1.387011   6 C  s         
-    46     -1.321983  10 C  px               32     -1.205911   6 C  py        
-    15      1.192754   2 C  s                31      1.049605   6 C  px        
-    52      1.006435  12 H  s                50     -0.980633  11 H  s         
-     6      0.946325   1 C  s                 7      0.856935   1 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.032958D-01
-              MO Center=  1.5D-01,  9.4D-01, -5.2D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.830098   2 C  py               45     -2.402891  10 C  s         
-    47      2.375623  10 C  py               15      1.513818   2 C  s         
-    31     -1.206459   6 C  px               37      0.763718   8 H  s         
-    30      0.716742   6 C  s                 7      0.703002   1 C  px        
-    52     -0.512932  12 H  s                22      0.497251   4 H  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.469089D-01
-              MO Center= -2.2D-01, -3.9D-01,  5.3D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.565108   1 C  py               31      0.500721   6 C  px        
-     7     -0.462162   1 C  px               27     -0.428170   6 C  px        
-    43      0.402895  10 C  py               47     -0.397872  10 C  py        
-     3      0.395127   1 C  px               21     -0.378395   4 H  s         
-     4     -0.346817   1 C  py               23      0.299771   5 H  s         
-
-
- center of mass
- --------------
- x =  -0.00653662 y =   0.08991840 z =   0.07131702
-
- moments of inertia (a.u.)
- ------------------
-         196.384976908655         -11.097006257074           5.874791442406
-         -11.097006257074         213.569024728293          20.181482357472
-           5.874791442406          20.181482357472         380.655870631213
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.256221      0.261039      0.261039     -0.778298
-     1   0 1 0     -0.239835     -1.209877     -1.209877      2.179918
-     1   0 0 1     -0.016568     -1.017494     -1.017494      2.018420
-
-     2   2 0 0    -19.439655    -74.143123    -74.143123    128.846590
-     2   1 1 0      0.837406     -3.839464     -3.839464      8.516334
-     2   1 0 1      0.155937      1.950356      1.950356     -3.744775
-     2   0 2 0    -20.705931    -68.325818    -68.325818    115.945705
-     2   0 1 1     -0.554530      6.032269      6.032269    -12.619068
-     2   0 0 2    -20.798134    -17.263478    -17.263478     13.728821
-
-
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.429125  -1.288234   0.280624    0.001551  -0.002970  -0.001832
-   2 C       0.029180   0.222287   0.154397    0.010396  -0.019165  -0.007925
-   3 H      -2.971481  -1.952306  -1.608566   -0.000574  -0.000298  -0.001481
-   4 H      -3.936031  -0.079777   0.993505    0.003022  -0.000245  -0.001144
-   5 H      -2.252468  -2.956558   1.494226   -0.001490  -0.002381  -0.001169
-   6 C       2.386101  -1.237477   0.142799    0.001988  -0.002659   0.023523
-   7 H       2.423872  -2.967530   1.300775    0.003230   0.001241   0.022568
-   8 H       4.096207  -0.107823   0.256279    0.000589   0.000058  -0.000006
-   9 H       1.043069  -0.192260  -2.210212   -0.035053   0.045579  -0.021431
-  10 C       0.084048   2.781177  -0.247904    0.004208  -0.005958  -0.021218
-  11 H      -1.535948   3.908126   0.184601    0.009201  -0.007546   0.010543
-  12 H       1.933258   3.661533  -0.371683    0.002932  -0.005657  -0.000427
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   5 energy=       -156.220246
- string: running bead                     6
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    529.4
-   Time prior to 1st pass:    529.4
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215007
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.946D+05 #integrals = 8.834D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1146615
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2190765627 -2.76D+02  1.09D-03  1.23D-03   530.7
- d= 0,ls=0.0,diis     2   -156.2193646067 -2.88D-04  4.57D-04  5.78D-05   531.0
- d= 0,ls=0.0,diis     3   -156.2193358449  2.88D-05  3.09D-04  2.62D-04   531.3
- d= 0,ls=0.0,diis     4   -156.2193755421 -3.97D-05  4.85D-05  5.10D-06   531.6
- d= 0,ls=0.0,diis     5   -156.2193763199 -7.78D-07  1.31D-05  2.65D-07   531.9
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2193763565 -3.66D-08  3.93D-06  3.45D-08   532.2
- d= 0,ls=0.0,diis     7   -156.2193763619 -5.42D-09  1.97D-06  1.30D-09   532.5
-
-
-         Total DFT energy =     -156.219376361909
-      One electron energy =     -446.072961847564
-           Coulomb energy =      194.205402626426
-    Exchange-Corr. energy =      -24.522281575101
- Nuclear repulsion energy =      120.170464434330
-
- Numeric. integr. density =       31.999995009191
-
-     Total iterative time =      3.1s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.008914D+01
-              MO Center=  1.3D+00, -6.5D-01,  2.2D-01, r^2= 2.9D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985560   6 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.386723D-01
-              MO Center=  8.2D-02,  9.3D-02, -6.4D-02, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.452008   2 C  s                 6      0.181797   1 C  s         
-    45      0.176566  10 C  s                10     -0.174592   2 C  s         
-    11      0.165114   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-7.020611D-01
-              MO Center= -8.2D-01, -3.8D-01,  8.4D-02, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.568070   1 C  s                45     -0.201064  10 C  s         
-     1     -0.187294   1 C  s                 2      0.177884   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.651843D-01
-              MO Center=  5.5D-01,  2.3D-01,  8.4D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.404719   6 C  s                45     -0.401358  10 C  s         
-    13     -0.175566   2 C  py               26      0.161139   6 C  s         
-    25     -0.157011   6 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.322432D-01
-              MO Center=  2.9D-01,  4.0D-01,  3.3D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.462923   2 C  s                45     -0.329752  10 C  s         
-    30     -0.294640   6 C  s                43     -0.179946  10 C  py        
-     6     -0.165456   1 C  s         
-
- Vector    9  Occ=2.000000D+00  E=-4.750261D-01
-              MO Center= -1.8D-01, -9.7D-04, -3.1D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.186970   1 C  px               15      0.159568   2 C  s         
-
- Vector   10  Occ=2.000000D+00  E=-4.481529D-01
-              MO Center=  5.8D-02, -5.1D-02,  1.6D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.218366   1 C  py               27      0.202645   6 C  px        
-    30      0.193496   6 C  s                42     -0.162087  10 C  px        
-     8      0.153878   1 C  py        
-
- Vector   11  Occ=2.000000D+00  E=-4.312829D-01
-              MO Center= -5.8D-01, -3.6D-01,  5.5D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.264527   1 C  pz                9      0.207367   1 C  pz        
-    28      0.175358   6 C  py               19     -0.157684   3 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.826587D-01
-              MO Center= -2.3D-01, -3.8D-01,  1.2D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.188264   1 C  pz               28     -0.182691   6 C  py        
-    23      0.169481   5 H  s                24      0.167984   5 H  s         
-    27      0.166748   6 C  px               43     -0.159886  10 C  py        
-    12     -0.157021   2 C  px                9      0.154805   1 C  pz        
-
- Vector   13  Occ=2.000000D+00  E=-3.751470D-01
-              MO Center=  9.8D-02,  8.4D-02,  1.6D-01, r^2= 4.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.224617  10 C  px                4      0.200944   1 C  py        
-    28     -0.192910   6 C  py               46      0.165339  10 C  px        
-     8      0.161585   1 C  py               36     -0.151198   8 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.582080D-01
-              MO Center=  1.1D-02,  2.7D-01,  3.3D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.228498   2 C  px                3      0.225149   1 C  px        
-    42      0.202488  10 C  px                7      0.178067   1 C  px        
-    27      0.173722   6 C  px               52      0.164459  12 H  s         
-    46      0.160725  10 C  px               16     -0.152037   2 C  px        
-    37      0.151301   8 H  s         
-
- Vector   15  Occ=2.000000D+00  E=-3.401755D-01
-              MO Center= -4.1D-02,  1.3D-01, -1.1D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.249104   2 C  py               43     -0.205735  10 C  py        
-    39     -0.197181   9 H  s                17      0.188278   2 C  py        
-    44      0.155985  10 C  pz               29      0.154211   6 C  pz        
-    20      0.152541   3 H  s         
-
- Vector   16  Occ=2.000000D+00  E=-1.695647D-01
-              MO Center=  6.4D-01,  2.7D-01, -1.5D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.410723   6 C  pz               48     -0.409945  10 C  pz        
-    29      0.313896   6 C  pz               44     -0.309565  10 C  pz        
-    18      0.196965   2 C  pz               39      0.173816   9 H  s         
-    32      0.160416   6 C  py               45      0.155915  10 C  s         
-
- Vector   17  Occ=0.000000D+00  E=-4.939946D-03
-              MO Center=  3.6D-01,  5.2D-01, -5.8D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.771870   9 H  s                45     -0.597925  10 C  s         
-    48      0.486916  10 C  pz               33      0.361685   6 C  pz        
-    30     -0.295324   6 C  s                44      0.283714  10 C  pz        
-    50      0.245093  11 H  s                29      0.237238   6 C  pz        
-    38      0.228229   9 H  s                 6     -0.150706   1 C  s         
-
- Vector   18  Occ=0.000000D+00  E= 3.500121D-02
-              MO Center=  1.7D-01, -1.5D-01, -4.0D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.873613   9 H  s                18      0.789009   2 C  pz        
-    20      0.524331   3 H  s                14      0.388763   2 C  pz        
-    33     -0.372657   6 C  pz               15     -0.365128   2 C  s         
-     6     -0.235413   1 C  s                 9      0.198525   1 C  pz        
-    29     -0.158576   6 C  pz        
-
- Vector   19  Occ=0.000000D+00  E= 1.280477D-01
-              MO Center= -3.6D-01, -9.6D-02,  2.8D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.406318   1 C  s                22     -0.857391   4 H  s         
-    24     -0.853498   5 H  s                52     -0.669816  12 H  s         
-    37     -0.653572   8 H  s                30      0.600911   6 C  s         
-    45      0.586153  10 C  s                47      0.511573  10 C  py        
-    50     -0.478360  11 H  s                35     -0.464619   7 H  s         
-
- Vector   20  Occ=0.000000D+00  E= 1.608747D-01
-              MO Center= -9.1D-01,  3.3D-01,  2.9D-01, r^2= 4.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.034511   4 H  s                50      0.956696  11 H  s         
-    24     -0.927292   5 H  s                46      0.743616  10 C  px        
-     7      0.692939   1 C  px               52     -0.694427  12 H  s         
-     8     -0.675389   1 C  py               47     -0.317551  10 C  py        
-     6      0.266098   1 C  s                15     -0.240357   2 C  s         
-
- Vector   21  Occ=0.000000D+00  E= 1.653541D-01
-              MO Center=  1.8D-01, -3.0D-01,  3.2D-01, r^2= 5.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.949963   7 H  s                37     -0.826450   8 H  s         
-     8      0.768820   1 C  py               24      0.700527   5 H  s         
-    32      0.663822   6 C  py               50      0.589919  11 H  s         
-    22     -0.531884   4 H  s                 6      0.470014   1 C  s         
-    52     -0.463031  12 H  s                15     -0.439572   2 C  s         
-
- Vector   22  Occ=0.000000D+00  E= 1.774119D-01
-              MO Center= -4.6D-01, -9.0D-02, -1.9D-01, r^2= 6.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.752915   1 C  s                20     -1.166414   3 H  s         
-    45     -0.824499  10 C  s                52      0.680906  12 H  s         
-    37      0.675751   8 H  s                30     -0.665458   6 C  s         
-    22     -0.643966   4 H  s                50      0.587324  11 H  s         
-    24     -0.530776   5 H  s                15     -0.443371   2 C  s         
-
- Vector   23  Occ=0.000000D+00  E= 2.013486D-01
-              MO Center=  1.3D-01,  6.5D-01,  7.9D-03, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.711349  10 C  s                30     -0.978924   6 C  s         
-    52     -0.979944  12 H  s                50     -0.933440  11 H  s         
-    20     -0.726572   3 H  s                35      0.687126   7 H  s         
-    15     -0.674620   2 C  s                 9     -0.643534   1 C  pz        
-    37      0.627062   8 H  s                17     -0.405260   2 C  py        
-
- Vector   24  Occ=0.000000D+00  E= 2.065865D-01
-              MO Center= -2.1D-01, -8.1D-01,  7.0D-02, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.463451   6 C  s                20     -1.140277   3 H  s         
-     9     -1.057487   1 C  pz               35     -0.865656   7 H  s         
-    24      0.792175   5 H  s                37     -0.743596   8 H  s         
-    22      0.624212   4 H  s                15     -0.469456   2 C  s         
-    39      0.367154   9 H  s                18      0.356001   2 C  pz        
-
- Vector   25  Occ=0.000000D+00  E= 2.432797D-01
-              MO Center= -3.4D-01, -1.4D-01,  1.8D-01, r^2= 3.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.718291   2 C  s                 6     -1.081447   1 C  s         
-     7     -0.868618   1 C  px               30     -0.835860   6 C  s         
-    45     -0.820818  10 C  s                47      0.787347  10 C  py        
-    35      0.708520   7 H  s                 8     -0.699455   1 C  py        
-    16     -0.594181   2 C  px               31      0.576422   6 C  px        
-
- Vector   26  Occ=0.000000D+00  E= 2.460810D-01
-              MO Center=  2.5D-01,  2.7D-01,  2.6D-01, r^2= 6.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.010864  12 H  s                46     -0.972304  10 C  px        
-    50     -0.968702  11 H  s                35      0.908510   7 H  s         
-    37     -0.853836   8 H  s                24     -0.778483   5 H  s         
-    32      0.733742   6 C  py               22      0.719836   4 H  s         
-     7      0.639389   1 C  px                8     -0.512243   1 C  py        
-
- Vector   27  Occ=0.000000D+00  E= 3.492973D-01
-              MO Center=  2.8D-01,  2.8D-01,  4.4D-02, r^2= 4.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.740276   2 C  py               16      1.563124   2 C  px        
-    47      1.504810  10 C  py               32     -1.420964   6 C  py        
-    45     -1.385776  10 C  s                15      1.200809   2 C  s         
-     7      1.139996   1 C  px               37      1.002294   8 H  s         
-    35     -0.979247   7 H  s                 6      0.942517   1 C  s         
-
- Vector   28  Occ=0.000000D+00  E= 4.030504D-01
-              MO Center=  8.5D-01, -2.8D-01,  1.5D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.385212   6 C  s                16      2.226802   2 C  px        
-    31      2.216938   6 C  px               17     -1.783355   2 C  py        
-    15      1.489995   2 C  s                32     -0.934634   6 C  py        
-    47     -0.916192  10 C  py                8      0.838464   1 C  py        
-    46     -0.799917  10 C  px               52      0.765819  12 H  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.468701D-01
-              MO Center= -4.7D-01,  5.7D-02, -2.1D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.635904   1 C  py               46     -0.486195  10 C  px        
-     4     -0.483669   1 C  py               31      0.411476   6 C  px        
-    27     -0.390148   6 C  px               23      0.380127   5 H  s         
-    42      0.381658  10 C  px                9     -0.303312   1 C  pz        
-    21     -0.297378   4 H  s                47     -0.292263  10 C  py        
-
-
- center of mass
- --------------
- x =   0.01322904 y =   0.05528929 z =   0.07685646
-
- moments of inertia (a.u.)
- ------------------
-         197.090763562590         -12.833050605791          -2.719037280081
-         -12.833050605791         218.041563011016          34.910476857587
-          -2.719037280081          34.910476857587         375.832916367023
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.333755      0.043684      0.043684     -0.421123
-     1   0 1 0     -0.110879     -0.829090     -0.829090      1.547302
-     1   0 0 1     -0.040544     -1.080280     -1.080280      2.120017
-
-     2   2 0 0    -19.501658    -73.912983    -73.912983    128.324309
-     2   1 1 0      0.777846     -4.437403     -4.437403      9.652652
-     2   1 0 1     -0.416264     -0.755401     -0.755401      1.094538
-     2   0 2 0    -20.323817    -66.983367    -66.983367    113.642918
-     2   0 1 1      0.385444     10.684923     10.684923    -20.984401
-     2   0 0 2    -21.115056    -18.839210    -18.839210     16.563363
-
-
- Parallel integral file used      23 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.428890  -1.289523   0.281241   -0.001541   0.002146  -0.002524
-   2 C       0.131541   0.044217   0.179905   -0.009725   0.015762  -0.013131
-   3 H      -3.010180  -1.886198  -1.618427   -0.000230  -0.000630  -0.001350
-   4 H      -3.916492  -0.055235   1.022735   -0.002567  -0.000485  -0.001521
-   5 H      -2.279783  -2.968274   1.463940    0.001386   0.002344  -0.001593
-   6 C       2.381976  -1.222872   0.418884    0.000085   0.001025  -0.022005
-   7 H       2.440932  -3.017707   1.345333   -0.003002   0.013780   0.007051
-   8 H       4.094847  -0.105375   0.253996   -0.003248   0.005069  -0.002267
-   9 H       0.641580   0.503965  -2.324706    0.023164  -0.054967  -0.004713
-  10 C       0.111251   2.726912  -0.515148   -0.004522   0.008512   0.021034
-  11 H      -1.497951   3.858919   0.158434   -0.000080   0.007191   0.021078
-  12 H       1.930653   3.664808  -0.370588    0.000281   0.000253  -0.000060
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   6 energy=       -156.219376
- string: running bead                     7
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    533.2
-   Time prior to 1st pass:    533.2
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215007
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.946D+05 #integrals = 8.864D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1146615
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3060698908 -2.77D+02  1.29D-03  2.86D-03   533.9
- d= 0,ls=0.0,diis     2   -156.3066170402 -5.47D-04  5.95D-04  4.16D-04   534.2
- d= 0,ls=0.0,diis     3   -156.3066270163 -9.98D-06  2.94D-04  3.58D-04   534.5
- d= 0,ls=0.0,diis     4   -156.3066721712 -4.52D-05  6.70D-05  1.58D-05   534.8
- d= 0,ls=0.0,diis     5   -156.3066740715 -1.90D-06  2.24D-05  1.45D-06   535.1
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3066742717 -2.00D-07  4.45D-06  3.03D-08   535.4
- d= 0,ls=0.0,diis     7   -156.3066742763 -4.57D-09  1.79D-06  2.42D-09   535.6
-
-
-         Total DFT energy =     -156.306674276304
-      One electron energy =     -447.271548376840
-           Coulomb energy =      194.875390632458
-    Exchange-Corr. energy =      -24.576112162538
- Nuclear repulsion energy =      120.665595630617
-
- Numeric. integr. density =       32.000030592844
-
-     Total iterative time =      2.5s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009093D+01
-              MO Center=  1.2D+00, -6.2D-01,  3.0D-01, r^2= 2.9D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985436   6 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.245677D-01
-              MO Center=  7.3D-02,  1.2D-01, -1.5D-02, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.375080   2 C  s                45      0.247076  10 C  s         
-     6      0.190760   1 C  s                10     -0.165684   2 C  s         
-    11      0.164218   2 C  s                30      0.160335   6 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.968250D-01
-              MO Center= -8.0D-01, -2.7D-01,  6.0D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.562696   1 C  s                45     -0.285421  10 C  s         
-     1     -0.183951   1 C  s                 2      0.173980   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.729799D-01
-              MO Center=  5.7D-01,  1.3D-01,  7.6D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.419191   6 C  s                45     -0.402204  10 C  s         
-    26      0.170138   6 C  s                25     -0.163858   6 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.190613D-01
-              MO Center=  2.8D-01,  2.2D-01,  7.3D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.471660   2 C  s                30     -0.271607   6 C  s         
-    45     -0.266238  10 C  s                43     -0.188282  10 C  py        
-     6     -0.181223   1 C  s                27     -0.160133   6 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.685457D-01
-              MO Center= -7.9D-02,  2.9D-01, -8.8D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.168353  10 C  py        
-
- Vector   10  Occ=2.000000D+00  E=-4.455630D-01
-              MO Center=  1.5D-01, -8.8D-02,  1.6D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.213597   1 C  py               12     -0.194016   2 C  px        
-    27      0.189330   6 C  px               42     -0.189768  10 C  px        
-    30      0.178077   6 C  s         
-
- Vector   11  Occ=2.000000D+00  E=-4.316706D-01
-              MO Center= -1.0D-01, -2.4D-01,  7.7D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.227256   6 C  py               21      0.154297   4 H  s         
-    32      0.153775   6 C  py               44      0.151726  10 C  pz        
-     5      0.150147   1 C  pz        
-
- Vector   12  Occ=2.000000D+00  E=-3.928659D-01
-              MO Center= -7.9D-01, -3.0D-01, -1.3D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.309834   1 C  pz                9      0.247951   1 C  pz        
-    19     -0.206872   3 H  s                20     -0.193852   3 H  s         
-
- Vector   13  Occ=2.000000D+00  E=-3.737558D-01
-              MO Center= -1.6D-01, -2.9D-01,  2.4D-01, r^2= 3.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.207727   6 C  px                3      0.199554   1 C  px        
-     4     -0.198893   1 C  py               21     -0.181599   4 H  s         
-    22     -0.178089   4 H  s                36      0.171066   8 H  s         
-    37      0.167465   8 H  s                 8     -0.162373   1 C  py        
-     7      0.155047   1 C  px        
-
- Vector   14  Occ=2.000000D+00  E=-3.522419D-01
-              MO Center= -8.9D-02,  5.9D-01, -3.4D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.258092  10 C  px               12      0.235483   2 C  px        
-    52     -0.213809  12 H  s                46     -0.207672  10 C  px        
-     3     -0.199831   1 C  px               51     -0.194339  12 H  s         
-     7     -0.157232   1 C  px                4     -0.153890   1 C  py        
-
- Vector   15  Occ=2.000000D+00  E=-3.226030D-01
-              MO Center=  1.2D-01,  2.9D-01, -5.3D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.293664   2 C  py               17      0.219292   2 C  py        
-    44      0.217680  10 C  pz               43     -0.204760  10 C  py        
-    48      0.182844  10 C  pz               39     -0.160161   9 H  s         
-    47     -0.150859  10 C  py        
-
- Vector   16  Occ=2.000000D+00  E=-2.196485D-01
-              MO Center=  6.0D-01, -1.2D-01,  4.2D-02, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.358873   6 C  pz               18      0.325326   2 C  pz        
-    29      0.321355   6 C  pz               14      0.281449   2 C  pz        
-    48     -0.206891  10 C  pz               44     -0.197556  10 C  pz        
-    39      0.171291   9 H  s         
-
- Vector   17  Occ=0.000000D+00  E= 3.300421D-02
-              MO Center=  3.9D-01, -2.9D-01,  9.5D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.655889   2 C  pz               33     -0.573381   6 C  pz        
-    20      0.446764   3 H  s                14      0.370457   2 C  pz        
-    39      0.362364   9 H  s                29     -0.286058   6 C  pz        
-    32     -0.202361   6 C  py                6     -0.190626   1 C  s         
-     9      0.173298   1 C  pz               30      0.161825   6 C  s         
-
- Vector   18  Occ=0.000000D+00  E= 8.775928D-02
-              MO Center= -2.2D-01,  8.5D-01, -6.4D-01, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45     -1.167394  10 C  s                39      1.062976   9 H  s         
-    50      0.682093  11 H  s                 6     -0.637211   1 C  s         
-    48      0.491736  10 C  pz               22      0.471494   4 H  s         
-    20      0.390539   3 H  s                15     -0.327191   2 C  s         
-    30     -0.326994   6 C  s                 7      0.319667   1 C  px        
-
- Vector   19  Occ=0.000000D+00  E= 1.391996D-01
-              MO Center=  1.9D-01, -4.3D-02,  1.2D-01, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.198447   1 C  s                24     -0.986412   5 H  s         
-    52     -0.884282  12 H  s                37     -0.724301   8 H  s         
-    30      0.623597   6 C  s                39      0.524672   9 H  s         
-    46      0.507469  10 C  px               31      0.500935   6 C  px        
-    35     -0.447458   7 H  s                22     -0.371126   4 H  s         
-
- Vector   20  Occ=0.000000D+00  E= 1.651468D-01
-              MO Center= -9.4D-02,  6.6D-01, -2.1D-02, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.989277  11 H  s                46      0.802020  10 C  px        
-    52     -0.770399  12 H  s                22      0.713403   4 H  s         
-    39     -0.711573   9 H  s                35      0.706239   7 H  s         
-     7      0.587459   1 C  px               48     -0.567129  10 C  pz        
-    37     -0.424579   8 H  s                32      0.411169   6 C  py        
-
- Vector   21  Occ=0.000000D+00  E= 1.695998D-01
-              MO Center= -4.2D-01, -4.7D-01,  3.4D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22     -1.054851   4 H  s                 8      0.960197   1 C  py        
-    24      0.935107   5 H  s                37     -0.803370   8 H  s         
-    35      0.680228   7 H  s                32      0.594950   6 C  py        
-    45     -0.458820  10 C  s                47      0.434410  10 C  py        
-    39      0.416562   9 H  s                 6      0.306974   1 C  s         
-
- Vector   22  Occ=0.000000D+00  E= 1.790404D-01
-              MO Center= -6.9D-01, -1.1D-01, -1.8D-01, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.722314   1 C  s                20     -1.185218   3 H  s         
-    45     -0.786277  10 C  s                50      0.746312  11 H  s         
-    22     -0.726395   4 H  s                30     -0.659443   6 C  s         
-    37      0.581651   8 H  s                52      0.491930  12 H  s         
-    24     -0.447529   5 H  s                35      0.434043   7 H  s         
-
- Vector   23  Occ=0.000000D+00  E= 2.004933D-01
-              MO Center=  8.7D-01,  5.7D-01,  1.6D-01, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45     -1.479636  10 C  s                30      1.457313   6 C  s         
-    52      1.059973  12 H  s                35     -0.955931   7 H  s         
-    37     -0.881329   8 H  s                50      0.818676  11 H  s         
-    48     -0.546261  10 C  pz               17      0.466216   2 C  py        
-    15      0.407901   2 C  s                31      0.294193   6 C  px        
-
- Vector   24  Occ=0.000000D+00  E= 2.093320D-01
-              MO Center= -1.0D+00, -5.8D-01, -1.6D-01, r^2= 4.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.325989   3 H  s                 9      1.219633   1 C  pz        
-    24     -0.855748   5 H  s                30     -0.760713   6 C  s         
-    22     -0.747924   4 H  s                39     -0.526246   9 H  s         
-    15      0.509422   2 C  s                50      0.465082  11 H  s         
-    35      0.432997   7 H  s                18     -0.400722   2 C  pz        
-
- Vector   25  Occ=0.000000D+00  E= 2.368154D-01
-              MO Center=  5.1D-02, -1.5D-01,  3.0D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.042322   7 H  s                24     -0.927638   5 H  s         
-    22      0.813221   4 H  s                46     -0.769865  10 C  px        
-    50     -0.768546  11 H  s                52      0.753402  12 H  s         
-     8     -0.747594   1 C  py               45     -0.655043  10 C  s         
-    37     -0.620538   8 H  s                32      0.611827   6 C  py        
-
- Vector   26  Occ=0.000000D+00  E= 2.562708D-01
-              MO Center= -4.7D-01,  7.0D-04,  4.3D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.816490   2 C  s                 6     -1.229078   1 C  s         
-     7     -1.096723   1 C  px               47      0.951675  10 C  py        
-    45     -0.873327  10 C  s                16     -0.728059   2 C  px        
-    30     -0.682772   6 C  s                 8     -0.511113   1 C  py        
-    52     -0.436262  12 H  s                46      0.433357  10 C  px        
-
- Vector   27  Occ=0.000000D+00  E= 3.401009D-01
-              MO Center=  3.4D-01,  1.1D-01,  2.2D-02, r^2= 4.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.824720   2 C  py               32     -1.355922   6 C  py        
-    45     -1.362451  10 C  s                47      1.353107  10 C  py        
-    16      1.291939   2 C  px               37      1.197418   8 H  s         
-     7      1.162413   1 C  px                6      1.036908   1 C  s         
-    35     -1.041461   7 H  s                15      0.542698   2 C  s         
-
- Vector   28  Occ=0.000000D+00  E= 4.106124D-01
-              MO Center=  1.0D+00, -4.7D-01,  2.4D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      2.928385   6 C  s                16     -2.658726   2 C  px        
-    31     -2.419592   6 C  px               15     -2.267936   2 C  s         
-    17      1.405842   2 C  py               32      1.225569   6 C  py        
-     8     -0.868407   1 C  py               46      0.753052  10 C  px        
-    52     -0.595847  12 H  s                 6     -0.515862   1 C  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.491269D-01
-              MO Center= -5.6D-01,  2.6D-01, -9.9D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.609237   1 C  py               47     -0.531609  10 C  py        
-     4     -0.489430   1 C  py               46     -0.450893  10 C  px        
-    42      0.413872  10 C  px               23      0.356850   5 H  s         
-    27     -0.326833   6 C  px               51      0.320763  12 H  s         
-    15     -0.312945   2 C  s                 9     -0.309400   1 C  pz        
-
-
- center of mass
- --------------
- x =   0.00969524 y =   0.04266917 z =   0.09562237
-
- moments of inertia (a.u.)
- ------------------
-         194.755337419537         -15.071321112247          -7.269377564163
-         -15.071321112247         222.116576239012          44.259149464595
-          -7.269377564163          44.259149464595         365.477589499545
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.216587      0.224441      0.224441     -0.665468
-     1   0 1 0      0.009378     -0.767388     -0.767388      1.544154
-     1   0 0 1     -0.054149     -1.264630     -1.264630      2.475112
-
-     2   2 0 0    -19.244628    -73.161347    -73.161347    127.078066
-     2   1 1 0      0.459207     -5.202680     -5.202680     10.864567
-     2   1 0 1     -0.298041     -2.067092     -2.067092      3.836143
-     2   0 2 0    -19.535570    -64.650181    -64.650181    109.764793
-     2   0 1 1      0.294592     13.534867     13.534867    -26.775143
-     2   0 0 2    -21.144423    -20.595458    -20.595458     20.046493
-
-
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.426578  -1.284995   0.283975   -0.001804   0.003173  -0.006527
-   2 C       0.139126  -0.006653   0.344617   -0.004160   0.010200  -0.025802
-   3 H      -3.020197  -1.772764  -1.657175   -0.004781  -0.002546  -0.002509
-   4 H      -3.910376  -0.068019   1.066400   -0.001733   0.000744  -0.002370
-   5 H      -2.301914  -3.021416   1.371031    0.004879   0.006025  -0.002412
-   6 C       2.357164  -1.175577   0.558410    0.000885   0.001129  -0.021175
-   7 H       2.454766  -3.040834   1.331739   -0.005843   0.013579   0.004511
-   8 H       4.077715  -0.081368   0.281898   -0.001502   0.005831  -0.003624
-   9 H       0.342139   1.246997  -2.491405    0.024041  -0.075380   0.010794
-  10 C       0.134253   2.607642  -0.705508   -0.006748   0.017107   0.016050
-  11 H      -1.438243   3.797699   0.086175   -0.004339   0.013852   0.030715
-  12 H       1.906851   3.641359  -0.402517    0.001105   0.006286   0.002348
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   7 energy=       -156.306674
- string: running bead                     8
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    536.3
-   Time prior to 1st pass:    536.3
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215007
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.929D+05 #integrals = 8.839D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1146615
-
- Grid integrated density:      31.999962020468
- Requested integration accuracy:   0.10E-05
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3551556943 -2.77D+02  8.37D-04  1.15D-03   537.0
- Grid integrated density:      31.999962021740
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     2   -156.3553662816 -2.11D-04  2.49D-04  5.27D-05   537.3
- Grid integrated density:      31.999962030896
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     3   -156.3553654032  8.78D-07  1.22D-04  6.79D-05   537.6
- Grid integrated density:      31.999962024636
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     4   -156.3553739309 -8.53D-06  2.53D-05  2.22D-06   537.9
- Grid integrated density:      31.999962022429
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     5   -156.3553741907 -2.60D-07  7.52D-06  2.04D-07   538.2
- Grid integrated density:      31.999962022652
- Requested integration accuracy:   0.10E-05
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3553742189 -2.82D-08  1.44D-06  2.21D-09   538.5
- Grid integrated density:      31.999962022769
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     7   -156.3553742193 -3.71D-10  5.08D-07  1.97D-10   538.8
-
-
-         Total DFT energy =     -156.355374219275
-      One electron energy =     -446.730895316852
-           Coulomb energy =      194.643281973948
-    Exchange-Corr. energy =      -24.606128544758
- Nuclear repulsion energy =      120.338367668387
-
- Numeric. integr. density =       31.999962022769
-
-     Total iterative time =      2.5s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009605D+01
-              MO Center=  1.2D+00, -6.0D-01,  3.5D-01, r^2= 3.0D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985268   6 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.119564D-01
-              MO Center=  4.9D-02,  9.1D-02,  2.5D-02, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.340639   2 C  s                45      0.254398  10 C  s         
-     6      0.215237   1 C  s                30      0.184887   6 C  s         
-    11      0.168632   2 C  s                10     -0.162910   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.925607D-01
-              MO Center= -7.5D-01, -1.1D-01,  6.2D-03, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.540065   1 C  s                45     -0.352741  10 C  s         
-     1     -0.176430   1 C  s                 2      0.166805   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.770147D-01
-              MO Center=  5.0D-01,  1.3D-01,  5.9D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.413815   6 C  s                45     -0.392112  10 C  s         
-    26      0.170957   6 C  s                25     -0.163424   6 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.161305D-01
-              MO Center=  3.3D-01, -5.5D-02,  1.3D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.476779   2 C  s                30     -0.276638   6 C  s         
-    45     -0.214780  10 C  s                 6     -0.186933   1 C  s         
-    27     -0.183915   6 C  px               43     -0.160808  10 C  py        
-     3      0.150872   1 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.550814D-01
-              MO Center=  1.0D-01,  1.9D-01,  2.8D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.185670   6 C  py               43     -0.177137  10 C  py        
-    49     -0.155951  11 H  s         
-
- Vector   10  Occ=2.000000D+00  E=-4.447176D-01
-              MO Center=  2.1D-01, -2.8D-02,  1.0D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.199216   2 C  px                4      0.185749   1 C  py        
-    42     -0.185229  10 C  px               27      0.176156   6 C  px        
-    28     -0.151458   6 C  py               30      0.150980   6 C  s         
-
- Vector   11  Occ=2.000000D+00  E=-4.390647D-01
-              MO Center= -2.3D-01,  1.9D-01, -1.0D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.230440  10 C  pz               38     -0.164842   9 H  s         
-    48      0.159038  10 C  pz                4      0.153447   1 C  py        
-
- Vector   12  Occ=2.000000D+00  E=-3.906126D-01
-              MO Center= -1.0D+00, -7.7D-02, -2.1D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.320487   1 C  pz                9      0.255453   1 C  pz        
-    19     -0.213769   3 H  s                20     -0.200356   3 H  s         
-    44     -0.171497  10 C  pz        
-
- Vector   13  Occ=2.000000D+00  E=-3.723115D-01
-              MO Center= -3.4D-01, -4.2D-01,  2.6D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4     -0.215707   1 C  py               27      0.211504   6 C  px        
-     3      0.201185   1 C  px               23      0.177755   5 H  s         
-     8     -0.175792   1 C  py               21     -0.165914   4 H  s         
-    22     -0.163956   4 H  s                24      0.163132   5 H  s         
-     7      0.155059   1 C  px               36      0.155630   8 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.547376D-01
-              MO Center= -2.1D-03,  7.6D-01, -1.1D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.280989  10 C  px               12     -0.239898   2 C  px        
-    46      0.231767  10 C  px               52      0.207508  12 H  s         
-    51      0.198734  12 H  s                 3      0.185971   1 C  px        
-    27      0.154840   6 C  px               50     -0.150204  11 H  s         
-
- Vector   15  Occ=2.000000D+00  E=-3.288421D-01
-              MO Center=  2.1D-01,  7.7D-02,  5.4D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.291833   2 C  py               43     -0.236406  10 C  py        
-    17      0.205074   2 C  py               44      0.179477  10 C  pz        
-    47     -0.179779  10 C  py               28     -0.173866   6 C  py        
-    35      0.172927   7 H  s                 4     -0.156638   1 C  py        
-    34      0.152547   7 H  s         
-
- Vector   16  Occ=2.000000D+00  E=-2.369387D-01
-              MO Center=  5.6D-01, -2.4D-01,  1.7D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.359857   6 C  pz               29      0.331871   6 C  pz        
-    18      0.319035   2 C  pz               14      0.300955   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.618177D-02
-              MO Center=  4.2D-01, -2.6D-01,  1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.601590   2 C  pz               33     -0.599759   6 C  pz        
-    20      0.409072   3 H  s                14      0.360372   2 C  pz        
-    39      0.328774   9 H  s                29     -0.309293   6 C  pz        
-    32     -0.207349   6 C  py               17      0.172623   2 C  py        
-     6     -0.160766   1 C  s                 9      0.158786   1 C  pz        
-
- Vector   18  Occ=0.000000D+00  E= 1.141928D-01
-              MO Center= -3.8D-01,  4.1D-01, -2.0D-01, r^2= 5.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.226161  10 C  s                 6      1.165716   1 C  s         
-    39     -0.741548   9 H  s                22     -0.700908   4 H  s         
-    50     -0.689460  11 H  s                20     -0.586939   3 H  s         
-    30      0.570617   6 C  s                52     -0.550905  12 H  s         
-    24     -0.535173   5 H  s                37     -0.505533   8 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.520157D-01
-              MO Center=  1.1D-01,  4.3D-01, -4.5D-02, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.905139  12 H  s                24      0.847688   5 H  s         
-    46     -0.788967  10 C  px               39     -0.671841   9 H  s         
-    50     -0.647230  11 H  s                37      0.641649   8 H  s         
-    30     -0.506453   6 C  s                 8      0.476008   1 C  py        
-    31     -0.460469   6 C  px               22     -0.389460   4 H  s         
-
- Vector   20  Occ=0.000000D+00  E= 1.695004D-01
-              MO Center=  4.2D-01, -5.1D-01,  3.4D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.061369   7 H  s                37     -0.858428   8 H  s         
-    24      0.827101   5 H  s                32      0.761273   6 C  py        
-     8      0.694140   1 C  py               52     -0.478873  12 H  s         
-    50      0.423314  11 H  s                46      0.367213  10 C  px        
-    22     -0.331966   4 H  s                33     -0.315009   6 C  pz        
-
- Vector   21  Occ=0.000000D+00  E= 1.809301D-01
-              MO Center= -9.0D-01,  4.2D-01, -2.5D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.582538   1 C  s                45     -1.404257  10 C  s         
-    22     -1.233483   4 H  s                39      1.048003   9 H  s         
-    52      0.705659  12 H  s                20     -0.605877   3 H  s         
-    48      0.461704  10 C  pz                7     -0.425467   1 C  px        
-    24     -0.301136   5 H  s                 8      0.269101   1 C  py        
-
- Vector   22  Occ=0.000000D+00  E= 1.830366D-01
-              MO Center= -3.2D-01, -6.8D-02, -2.1D-01, r^2= 5.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.044385   1 C  s                20     -1.018812   3 H  s         
-    50      0.924872  11 H  s                30     -0.911495   6 C  s         
-    37      0.718316   8 H  s                24     -0.652395   5 H  s         
-    39     -0.562168   9 H  s                48     -0.557693  10 C  pz        
-     9     -0.530577   1 C  pz               35      0.516828   7 H  s         
-
- Vector   23  Occ=0.000000D+00  E= 2.016202D-01
-              MO Center=  4.8D-01,  6.9D-02,  2.2D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.532112   6 C  s                45     -1.068351  10 C  s         
-    35     -0.956254   7 H  s                37     -0.839405   8 H  s         
-    52      0.811224  12 H  s                50      0.655087  11 H  s         
-     9     -0.565683   1 C  pz               22      0.553430   4 H  s         
-    20     -0.526960   3 H  s                48     -0.521719  10 C  pz        
-
- Vector   24  Occ=0.000000D+00  E= 2.098219D-01
-              MO Center= -9.7D-01,  2.7D-01, -3.6D-01, r^2= 4.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.170106   3 H  s                 9      1.019117   1 C  pz        
-    50      0.912872  11 H  s                39     -0.887315   9 H  s         
-    48     -0.770706  10 C  pz               22     -0.751867   4 H  s         
-    45     -0.522938  10 C  s                24     -0.517114   5 H  s         
-    52      0.425422  12 H  s                15      0.419945   2 C  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.346936D-01
-              MO Center=  5.1D-02, -1.1D-01,  2.9D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.042880   5 H  s                35     -0.920718   7 H  s         
-    52     -0.895912  12 H  s                46      0.809299  10 C  px        
-     8      0.758348   1 C  py               22     -0.727642   4 H  s         
-    50      0.703505  11 H  s                45      0.683335  10 C  s         
-    37      0.620341   8 H  s                32     -0.539923   6 C  py        
-
- Vector   26  Occ=0.000000D+00  E= 2.594516D-01
-              MO Center= -3.9D-01,  7.8D-02, -4.8D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.851784   2 C  s                 6     -1.140144   1 C  s         
-     7     -1.049540   1 C  px               45     -1.043457  10 C  s         
-    47      1.039155  10 C  py               30     -0.726669   6 C  s         
-    16     -0.663163   2 C  px                8     -0.510494   1 C  py        
-    52     -0.404580  12 H  s                46      0.393345  10 C  px        
-
- Vector   27  Occ=0.000000D+00  E= 3.426032D-01
-              MO Center=  2.8D-01,  7.3D-02,  4.2D-02, r^2= 4.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.861562   2 C  py               32     -1.351380   6 C  py        
-    16      1.304994   2 C  px               45     -1.271706  10 C  s         
-    47      1.262020  10 C  py                7      1.221475   1 C  px        
-    37      1.193081   8 H  s                 6      1.088502   1 C  s         
-    35     -1.071270   7 H  s                31     -0.550935   6 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.229846D-01
-              MO Center=  1.0D+00, -4.7D-01,  2.9D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.961071   6 C  s                16      2.705407   2 C  px        
-    31      2.498234   6 C  px               15      2.322859   2 C  s         
-    17     -1.399035   2 C  py               32     -1.253040   6 C  py        
-     8      0.900542   1 C  py               46     -0.770405  10 C  px        
-    52      0.615108  12 H  s                24      0.539642   5 H  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.512929D-01
-              MO Center= -5.4D-01,  2.8D-01, -8.9D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.614712   1 C  py               46     -0.518456  10 C  px        
-     4     -0.489556   1 C  py               47     -0.462208  10 C  py        
-    42      0.432514  10 C  px               23      0.363177   5 H  s         
-    51      0.345686  12 H  s                15     -0.324972   2 C  s         
-    27     -0.324283   6 C  px               43      0.292650  10 C  py        
-
-
- center of mass
- --------------
- x =  -0.00363613 y =   0.06205091 z =   0.09921355
-
- moments of inertia (a.u.)
- ------------------
-         200.029048163979         -15.456035115201         -11.278572541778
-         -15.456035115201         223.911981611499          49.877117452085
-         -11.278572541778          49.877117452085         365.219968104740
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.172837      0.521394      0.521394     -1.215625
-     1   0 1 0      0.040012     -1.171785     -1.171785      2.383583
-     1   0 0 1     -0.109388     -1.281820     -1.281820      2.454252
-
-     2   2 0 0    -19.119570    -72.520783    -72.520783    125.921997
-     2   1 1 0      0.343959     -5.275970     -5.275970     10.895899
-     2   1 0 1     -0.143338     -3.245081     -3.245081      6.346824
-     2   0 2 0    -19.320255    -65.485577    -65.485577    111.650899
-     2   0 1 1     -0.136901     15.336385     15.336385    -30.809671
-     2   0 0 2    -20.794956    -21.691847    -21.691847     22.588738
-
-
- Parallel integral file used      21 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.413784  -1.301593   0.290258   -0.001112   0.001958  -0.004129
-   2 C       0.136514   0.002898   0.325666   -0.001746   0.003324  -0.004499
-   3 H      -3.087769  -1.626079  -1.661306   -0.004643  -0.002155  -0.002872
-   4 H      -3.857771  -0.147202   1.226637   -0.000526   0.000954  -0.002104
-   5 H      -2.266554  -3.127168   1.226275    0.003343   0.004094  -0.001991
-   6 C       2.346842  -1.133027   0.660516   -0.000798   0.002439  -0.011703
-   7 H       2.451475  -3.048151   1.337442   -0.004608   0.007624   0.001898
-   8 H       4.080078  -0.065482   0.375322   -0.001257   0.004480  -0.003684
-   9 H      -0.080869   1.902774  -2.714493    0.012738  -0.034732   0.008365
-  10 C       0.101986   2.612555  -0.757595   -0.002242   0.004271   0.003487
-  11 H      -1.383880   3.795726   0.106115    0.001715   0.004453   0.016612
-  12 H       1.900324   3.614173  -0.554813   -0.000863   0.003289   0.000620
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   8 energy=       -156.355374
- string: running bead                     9
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    539.4
-   Time prior to 1st pass:    539.4
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215007
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.918D+05 #integrals = 8.816D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1146615
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3694287445 -2.76D+02  5.05D-04  5.60D-04   540.1
- d= 0,ls=0.0,diis     2   -156.3695444960 -1.16D-04  9.23D-05  5.96D-06   540.4
- d= 0,ls=0.0,diis     3   -156.3695453134 -8.17D-07  3.86D-05  3.99D-06   540.7
- d= 0,ls=0.0,diis     4   -156.3695458521 -5.39D-07  7.67D-06  7.04D-08   541.0
- d= 0,ls=0.0,diis     5   -156.3695458543 -2.22D-09  3.50D-06  6.40D-08   541.2
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3695458630 -8.69D-09  5.20D-07  3.90D-10   541.5
- d= 0,ls=0.0,diis     7   -156.3695458630 -5.72D-11  2.28D-07  5.04D-11   541.8
-
-
-         Total DFT energy =     -156.369545863013
-      One electron energy =     -445.659347645210
-           Coulomb energy =      194.104091962713
-    Exchange-Corr. energy =      -24.600919280326
- Nuclear repulsion energy =      119.786629099811
-
- Numeric. integr. density =       31.999990801034
-
-     Total iterative time =      2.4s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009919D+01
-              MO Center=  1.2D+00, -5.9D-01,  3.6D-01, r^2= 3.1D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985157   6 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.064684D-01
-              MO Center=  3.6D-02,  5.5D-02,  2.0D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.332634   2 C  s                45      0.247237  10 C  s         
-     6      0.229167   1 C  s                30      0.195605   6 C  s         
-    11      0.171204   2 C  s                10     -0.162483   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.909085D-01
-              MO Center= -6.7D-01,  8.0D-02, -7.3D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.508841   1 C  s                45     -0.408937  10 C  s         
-     1     -0.166313   1 C  s                 2      0.157196   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.785286D-01
-              MO Center=  4.2D-01,  3.7D-02,  6.3D-02, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.414751   6 C  s                45     -0.353080  10 C  s         
-     6     -0.214635   1 C  s                26      0.172529   6 C  s         
-    25     -0.164046   6 C  s                12      0.159993   2 C  px        
-
- Vector    8  Occ=2.000000D+00  E=-5.180082D-01
-              MO Center=  3.6D-01, -1.3D-01,  1.2D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.470394   2 C  s                30     -0.279898   6 C  s         
-    45     -0.198335  10 C  s                 6     -0.185935   1 C  s         
-    27     -0.185742   6 C  px               43     -0.154437  10 C  py        
-
- Vector    9  Occ=2.000000D+00  E=-4.517371D-01
-              MO Center=  3.8D-01, -1.7D-01,  1.6D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.245678   6 C  py                3     -0.170907   1 C  px        
-    34     -0.158740   7 H  s                32      0.155368   6 C  py        
-    13      0.153305   2 C  py        
-
- Vector   10  Occ=2.000000D+00  E=-4.439537D-01
-              MO Center=  1.1D-01, -7.2D-03,  6.4D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.206932   1 C  py               27      0.198884   6 C  px        
-    12     -0.187524   2 C  px               42     -0.177804  10 C  px        
-    23     -0.150234   5 H  s         
-
- Vector   11  Occ=2.000000D+00  E=-4.356910D-01
-              MO Center= -5.5D-01,  5.1D-01, -2.6D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.256807  10 C  pz                5      0.190720   1 C  pz        
-    48      0.186031  10 C  pz               38     -0.168687   9 H  s         
-    39     -0.150055   9 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.875527D-01
-              MO Center= -9.7D-01,  2.0D-01, -2.4D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.297010   1 C  pz                9      0.237200   1 C  pz        
-    44     -0.219813  10 C  pz               19     -0.191840   3 H  s         
-    20     -0.177432   3 H  s                48     -0.176758  10 C  pz        
-    21      0.151852   4 H  s         
-
- Vector   13  Occ=2.000000D+00  E=-3.702844D-01
-              MO Center= -3.8D-01, -4.4D-01,  2.0D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.227344   1 C  py               23     -0.196563   5 H  s         
-    27     -0.189838   6 C  px                8      0.184882   1 C  py        
-    24     -0.184161   5 H  s                 3     -0.181182   1 C  px        
-
- Vector   14  Occ=2.000000D+00  E=-3.597356D-01
-              MO Center=  8.9D-02,  7.4D-01, -1.7D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.279904  10 C  px               12     -0.237704   2 C  px        
-    46      0.232917  10 C  px               51      0.182469  12 H  s         
-    52      0.181409  12 H  s                 3      0.175107   1 C  px        
-    27      0.166685   6 C  px        
-
- Vector   15  Occ=2.000000D+00  E=-3.333746D-01
-              MO Center=  2.1D-01, -5.0D-02,  7.9D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.269833   2 C  py               43     -0.244288  10 C  py        
-    47     -0.187938  10 C  py               17      0.186352   2 C  py        
-     3     -0.169321   1 C  px               28     -0.168963   6 C  py        
-     4     -0.165870   1 C  py               35      0.165354   7 H  s         
-
- Vector   16  Occ=2.000000D+00  E=-2.408449D-01
-              MO Center=  5.3D-01, -2.4D-01,  1.7D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.359400   6 C  pz               29      0.331766   6 C  pz        
-    18      0.304317   2 C  pz               14      0.296631   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.731202D-02
-              MO Center=  4.4D-01, -2.3D-01,  1.5D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.605386   6 C  pz               18      0.589606   2 C  pz        
-    14      0.357322   2 C  pz               20      0.339244   3 H  s         
-    29     -0.319766   6 C  pz               39      0.290746   9 H  s         
-    32     -0.213823   6 C  py               22     -0.211959   4 H  s         
-    50     -0.200633  11 H  s                17      0.194027   2 C  py        
-
- Vector   18  Occ=0.000000D+00  E= 1.180924D-01
-              MO Center= -3.4D-01,  2.5D-01, -1.1D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.241160   1 C  s                45      1.215940  10 C  s         
-    22     -0.665456   4 H  s                39     -0.647371   9 H  s         
-    52     -0.648245  12 H  s                24     -0.641812   5 H  s         
-    30      0.642941   6 C  s                50     -0.638958  11 H  s         
-    20     -0.627075   3 H  s                37     -0.537174   8 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.554346D-01
-              MO Center= -1.5D-01,  3.8D-01, -8.7D-02, r^2= 5.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.861233  12 H  s                46     -0.820395  10 C  px        
-    24      0.769348   5 H  s                50     -0.678386  11 H  s         
-    39     -0.654246   9 H  s                22     -0.603251   4 H  s         
-    37      0.566359   8 H  s                 8      0.528938   1 C  py        
-    20     -0.486404   3 H  s                 7     -0.456783   1 C  px        
-
- Vector   20  Occ=0.000000D+00  E= 1.681479D-01
-              MO Center=  4.6D-01, -4.5D-01,  2.9D-01, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.028970   7 H  s                37     -0.908149   8 H  s         
-    32      0.743669   6 C  py               24      0.703627   5 H  s         
-     8      0.657796   1 C  py               52     -0.466666  12 H  s         
-    22     -0.409403   4 H  s                 6      0.397338   1 C  s         
-    50      0.392731  11 H  s                45     -0.369030  10 C  s         
-
- Vector   21  Occ=0.000000D+00  E= 1.831809D-01
-              MO Center= -8.4D-01,  2.9D-01, -2.2D-01, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.770843   1 C  s                45     -1.549485  10 C  s         
-    20     -0.842732   3 H  s                22     -0.830032   4 H  s         
-    39      0.795213   9 H  s                24     -0.764467   5 H  s         
-    50      0.715569  11 H  s                52      0.698070  12 H  s         
-     7     -0.298689   1 C  px               47     -0.274617  10 C  py        
-
- Vector   22  Occ=0.000000D+00  E= 1.901175D-01
-              MO Center=  1.9D-02,  9.9D-02, -2.2D-01, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.141484   6 C  s                39      0.872763   9 H  s         
-    37     -0.744355   8 H  s                35     -0.682105   7 H  s         
-    48      0.680882  10 C  pz               20      0.668164   3 H  s         
-    50     -0.648781  11 H  s                22     -0.631431   4 H  s         
-    45     -0.627048  10 C  s                 9      0.537721   1 C  pz        
-
- Vector   23  Occ=0.000000D+00  E= 1.993286D-01
-              MO Center=  8.7D-02, -6.8D-02,  2.1D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.405177   6 C  s                35     -0.861233   7 H  s         
-    45     -0.769349  10 C  s                37     -0.758136   8 H  s         
-    22      0.748660   4 H  s                 9     -0.739219   1 C  pz        
-    20     -0.667819   3 H  s                50      0.631240  11 H  s         
-    52      0.618843  12 H  s                48     -0.559530  10 C  pz        
-
- Vector   24  Occ=0.000000D+00  E= 2.071886D-01
-              MO Center= -9.6D-01,  5.5D-01, -4.1D-01, r^2= 4.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.051191   3 H  s                39     -1.028890   9 H  s         
-    50      1.010461  11 H  s                48     -0.903806  10 C  pz        
-     9      0.890290   1 C  pz               22     -0.843023   4 H  s         
-    47     -0.369053  10 C  py               45     -0.266872  10 C  s         
-    52      0.252721  12 H  s                 5      0.231665   1 C  pz        
-
- Vector   25  Occ=0.000000D+00  E= 2.351517D-01
-              MO Center=  1.3D-01, -5.4D-02,  1.7D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.065863   5 H  s                52     -1.008938  12 H  s         
-    46      0.842637  10 C  px               35     -0.821135   7 H  s         
-     8      0.734919   1 C  py               37      0.685939   8 H  s         
-    22     -0.602581   4 H  s                45      0.573278  10 C  s         
-    50      0.567428  11 H  s                32     -0.518462   6 C  py        
-
- Vector   26  Occ=0.000000D+00  E= 2.546554D-01
-              MO Center= -3.6D-01,  1.4D-01, -8.2D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.856955   2 C  s                 6     -1.102700   1 C  s         
-    45     -1.073096  10 C  s                47      1.033509  10 C  py        
-     7     -0.987073   1 C  px               30     -0.736485   6 C  s         
-    16     -0.636970   2 C  px                8     -0.549919   1 C  py        
-    46      0.327017  10 C  px               31      0.315797   6 C  px        
-
- Vector   27  Occ=0.000000D+00  E= 3.449741D-01
-              MO Center=  2.1D-01,  2.5D-02,  4.7D-02, r^2= 4.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.925186   2 C  py               32     -1.311860   6 C  py        
-     7      1.270601   1 C  px               16      1.254592   2 C  px        
-    47      1.241883  10 C  py               45     -1.208181  10 C  s         
-    37      1.151286   8 H  s                 6      1.112223   1 C  s         
-    35     -1.094693   7 H  s                31     -0.629261   6 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.328218D-01
-              MO Center=  1.0D+00, -4.7D-01,  3.0D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.918145   6 C  s                16      2.689826   2 C  px        
-    31      2.519106   6 C  px               15      2.321924   2 C  s         
-    17     -1.390066   2 C  py               32     -1.256881   6 C  py        
-     8      0.913233   1 C  py               46     -0.791656  10 C  px        
-    18      0.673334   2 C  pz               52      0.642678  12 H  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.504019D-01
-              MO Center= -5.1D-01,  2.8D-01, -1.1D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.624641   1 C  py               46     -0.577508  10 C  px        
-     4     -0.493452   1 C  py               42      0.452127  10 C  px        
-    23      0.365646   5 H  s                47     -0.363894  10 C  py        
-    51      0.354669  12 H  s                27     -0.314526   6 C  px        
-    15     -0.303156   2 C  s                43      0.271772  10 C  py        
-
-
- center of mass
- --------------
- x =  -0.00852998 y =   0.06564019 z =   0.05126471
-
- moments of inertia (a.u.)
- ------------------
-         206.945906469274         -14.540820571420         -13.444794932911
-         -14.540820571420         224.554001790136          54.756487877725
-         -13.444794932911          54.756487877725         367.687253208591
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.169742      0.646805      0.646805     -1.463351
-     1   0 1 0      0.060862     -1.282807     -1.282807      2.626475
-     1   0 0 1     -0.089026     -0.571947     -0.571947      1.054867
-
-     2   2 0 0    -19.066908    -71.939906    -71.939906    124.812904
-     2   1 1 0      0.258774     -4.944659     -4.944659     10.148091
-     2   1 0 1      0.015252     -3.932884     -3.932884      7.881020
-     2   0 2 0    -19.216455    -67.035691    -67.035691    114.854928
-     2   0 1 1     -0.410829     16.952174     16.952174    -34.315178
-     2   0 0 2    -20.678943    -22.437954    -22.437954     24.196966
-
-
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.388608  -1.335102   0.274077   -0.000620   0.000951  -0.001803
-   2 C       0.148426  -0.006054   0.191738   -0.000802   0.001565  -0.000197
-   3 H      -3.188879  -1.532910  -1.639576   -0.002467  -0.001099  -0.001520
-   4 H      -3.755939  -0.244266   1.388500   -0.000280   0.000589  -0.000980
-   5 H      -2.196333  -3.219600   1.090747    0.001391   0.001705  -0.001038
-   6 C       2.345255  -1.122804   0.681763   -0.000529   0.001424  -0.005096
-   7 H       2.435017  -3.049122   1.356939   -0.002540   0.003401   0.000451
-   8 H       4.104718  -0.089560   0.452337   -0.000770   0.002531  -0.002127
-   9 H      -0.468584   2.327441  -2.822325    0.005704  -0.015084   0.002995
-  10 C       0.062335   2.637474  -0.843379   -0.000495   0.000748   0.002330
-  11 H      -1.302736   3.817639   0.188189    0.001619   0.001517   0.006874
-  12 H       1.904935   3.575776  -0.785138   -0.000213   0.001753   0.000110
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   9 energy=       -156.369546
- string: sum0,sum0_old=   3.6804209771100452E-002   4.1501802874515298E-002                    1 T  0.10000000000000001                         3
-@zts     5 0.028059 0.490041   -156.3732432   -156.2193764   -156.3732427   -156.2193764   -156.3250620
- string: Path Energy #                    5
- string:                     1  -156.37324321769617     
- string:                     2  -156.36957170779201     
- string:                     3  -156.35552808087240     
- string:                     4  -156.30781780968340     
- string:                     5  -156.22024620545437     
- string:                     6  -156.21937636190881     
- string:                     7  -156.30667427630380     
- string:                     8  -156.35537421927481     
- string:                     9  -156.36954586301266     
- string:                    10  -156.37324274697954     
- string: iteration #                    6
- string: <g|s>=   3.0929736894725678E-002
- string: <s|s>=   1.2146098688697040     
- string: running bead                     2
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    542.5
-   Time prior to 1st pass:    542.5
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215007
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.917D+05 #integrals = 8.768D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1146615
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3701796768 -2.76D+02  2.81D-04  1.45D-04   543.2
- d= 0,ls=0.0,diis     2   -156.3702046716 -2.50D-05  5.83D-05  1.78D-06   543.5
- d= 0,ls=0.0,diis     3   -156.3702048330 -1.61D-07  2.34D-05  1.42D-06   543.8
- d= 0,ls=0.0,diis     4   -156.3702050281 -1.95D-07  3.11D-06  2.25D-08   544.1
- d= 0,ls=0.0,diis     5   -156.3702050293 -1.28D-09  1.82D-06  1.35D-08   544.4
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3702050310 -1.71D-09  4.42D-07  4.49D-10   544.7
- d= 0,ls=0.0,diis     7   -156.3702050311 -6.51D-11  1.64D-07  2.93D-11   545.0
-
-
-         Total DFT energy =     -156.370205031107
-      One electron energy =     -445.638724547956
-           Coulomb energy =      194.093628823376
-    Exchange-Corr. energy =      -24.601652155408
- Nuclear repulsion energy =      119.776542848881
-
- Numeric. integr. density =       31.999989900954
-
-     Total iterative time =      2.5s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009949D+01
-              MO Center=  5.9D-02,  1.5D+00,  1.8D-02, r^2= 3.1D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985139  10 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.062869D-01
-              MO Center=  3.2D-02,  5.2D-02,  2.0D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.332545   2 C  s                30      0.246300   6 C  s         
-     6      0.230621   1 C  s                45      0.195603  10 C  s         
-    11      0.171250   2 C  s                10     -0.162424   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.908917D-01
-              MO Center= -2.9D-01, -5.8D-01,  3.6D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.507332   1 C  s                30     -0.410151   6 C  s         
-     1     -0.165938   1 C  s                 2      0.156871   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.787317D-01
-              MO Center=  2.1D-01,  3.9D-01,  8.8D-04, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.414802  10 C  s                30     -0.353034   6 C  s         
-     6     -0.215846   1 C  s                13      0.198143   2 C  py        
-    41      0.172390  10 C  s                40     -0.163883  10 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.183162D-01
-              MO Center=  3.1D-02,  4.4D-01,  2.4D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.470023   2 C  s                45     -0.280649  10 C  s         
-    43     -0.209068  10 C  py               30     -0.196387   6 C  s         
-     6     -0.186391   1 C  s         
-
- Vector    9  Occ=2.000000D+00  E=-4.521112D-01
-              MO Center=  1.9D-03,  4.9D-01,  4.4D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.274398  10 C  px               12      0.203869   2 C  px        
-    46      0.176780  10 C  px               28      0.174662   6 C  py        
-     4     -0.161200   1 C  py               49     -0.159120  11 H  s         
-    16      0.150955   2 C  px        
-
- Vector   10  Occ=2.000000D+00  E=-4.440273D-01
-              MO Center=  2.3D-03,  1.5D-01,  4.0D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.228630   2 C  py               43     -0.216691  10 C  py        
-    27      0.207156   6 C  px                3     -0.184011   1 C  px        
-    17      0.155218   2 C  py               21      0.151784   4 H  s         
-
- Vector   11  Occ=2.000000D+00  E=-4.347832D-01
-              MO Center=  1.4D-01, -7.4D-01, -5.2D-02, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.269615   6 C  pz                5      0.222214   1 C  pz        
-    33      0.196718   6 C  pz               38     -0.165716   9 H  s         
-     9      0.162286   1 C  pz               14      0.155375   2 C  pz        
-
- Vector   12  Occ=2.000000D+00  E=-3.867952D-01
-              MO Center= -2.9D-01, -9.3D-01, -6.0D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.301861   1 C  pz               29     -0.249737   6 C  pz        
-     9      0.241109   1 C  pz               33     -0.201481   6 C  pz        
-    19     -0.190129   3 H  s                20     -0.175732   3 H  s         
-    38      0.152554   9 H  s         
-
- Vector   13  Occ=2.000000D+00  E=-3.703593D-01
-              MO Center= -5.9D-01, -1.6D-02,  1.3D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.280328   1 C  py                8      0.222013   1 C  py        
-    21      0.195501   4 H  s                42      0.190405  10 C  px        
-    22      0.183052   4 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.609227D-01
-              MO Center=  6.5D-01, -2.5D-01,  1.4D-03, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.280651   6 C  py               13     -0.247493   2 C  py        
-    32      0.227424   6 C  py               43      0.222028  10 C  py        
-    36      0.178912   8 H  s                37      0.176375   8 H  s         
-    17     -0.155447   2 C  py        
-
- Vector   15  Occ=2.000000D+00  E=-3.336023D-01
-              MO Center=  2.0D-02,  2.6D-01,  2.7D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.293778   2 C  px                3     -0.233785   1 C  px        
-    27     -0.226601   6 C  px               16      0.203730   2 C  px        
-     7     -0.189089   1 C  px               42     -0.181490  10 C  px        
-    31     -0.177254   6 C  px               50      0.162761  11 H  s         
-    46     -0.154536  10 C  px        
-
- Vector   16  Occ=2.000000D+00  E=-2.409393D-01
-              MO Center=  2.4D-02,  6.5D-01,  2.3D-02, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.376251  10 C  pz               44      0.348401  10 C  pz        
-    18      0.314070   2 C  pz               14      0.309541   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.691564D-02
-              MO Center= -7.7D-03,  5.6D-01,  2.2D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.638148  10 C  pz               18      0.621929   2 C  pz        
-    14      0.375062   2 C  pz               20      0.338760   3 H  s         
-    44     -0.339006  10 C  pz               39      0.295416   9 H  s         
-    24     -0.210229   5 H  s                35     -0.199696   7 H  s         
-
- Vector   18  Occ=0.000000D+00  E= 1.183785D-01
-              MO Center=  1.7D-02, -3.7D-01, -4.8D-03, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.245790   1 C  s                30      1.210691   6 C  s         
-    24     -0.667089   5 H  s                37     -0.656384   8 H  s         
-    22     -0.649546   4 H  s                45      0.647079  10 C  s         
-    35     -0.636003   7 H  s                39     -0.635119   9 H  s         
-    20     -0.623027   3 H  s                52     -0.543243  12 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.562204D-01
-              MO Center=  2.3D-01, -3.0D-01,  2.8D-02, r^2= 5.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.860180   8 H  s                22      0.749957   4 H  s         
-    32     -0.727408   6 C  py                8     -0.709520   1 C  py        
-    35     -0.687397   7 H  s                39     -0.644185   9 H  s         
-    24     -0.626287   5 H  s                52      0.577298  12 H  s         
-    20     -0.508751   3 H  s                47     -0.461626  10 C  py        
-
- Vector   20  Occ=0.000000D+00  E= 1.682371D-01
-              MO Center= -2.3D-01,  7.2D-01,  9.1D-02, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.036322  11 H  s                52     -0.903372  12 H  s         
-    46      0.839670  10 C  px               22      0.702102   4 H  s         
-     7      0.654512   1 C  px               31      0.489096   6 C  px        
-    37     -0.453893   8 H  s                24     -0.417800   5 H  s         
-     6      0.407266   1 C  s                30     -0.387024   6 C  s         
-
- Vector   21  Occ=0.000000D+00  E= 1.836008D-01
-              MO Center= -1.8D-01, -8.5D-01, -4.3D-02, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.766957   1 C  s                30     -1.562767   6 C  s         
-    20     -0.843774   3 H  s                39      0.802771   9 H  s         
-    22     -0.794142   4 H  s                24     -0.792884   5 H  s         
-    35      0.728547   7 H  s                37      0.691126   8 H  s         
-    16      0.297794   2 C  px                7     -0.270753   1 C  px        
-
- Vector   22  Occ=0.000000D+00  E= 1.899536D-01
-              MO Center=  9.2D-02,  1.8D-02, -2.0D-01, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.174992  10 C  s                39      0.863007   9 H  s         
-    33      0.753565   6 C  pz               52     -0.749900  12 H  s         
-    50     -0.717117  11 H  s                30     -0.669958   6 C  s         
-    20      0.652409   3 H  s                 9      0.633336   1 C  pz        
-    24     -0.628444   5 H  s                35     -0.606069   7 H  s         
-
- Vector   23  Occ=0.000000D+00  E= 1.998920D-01
-              MO Center= -1.0D-01,  1.4D-01,  1.5D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.374402  10 C  s                50     -0.839403  11 H  s         
-     9     -0.779378   1 C  pz               24      0.760752   5 H  s         
-    30     -0.738657   6 C  s                52     -0.736234  12 H  s         
-    20     -0.702305   3 H  s                35      0.637419   7 H  s         
-    37      0.598075   8 H  s                33     -0.592646   6 C  pz        
-
- Vector   24  Occ=0.000000D+00  E= 2.069448D-01
-              MO Center=  3.6D-02, -1.1D+00, -1.2D-01, r^2= 4.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    39     -1.035299   9 H  s                20      1.025446   3 H  s         
-    35      1.025668   7 H  s                33     -0.982689   6 C  pz        
-     9      0.905562   1 C  pz               24     -0.848124   5 H  s         
-    30     -0.265897   6 C  s                37      0.251055   8 H  s         
-    29     -0.247742   6 C  pz                5      0.233874   1 C  pz        
-
- Vector   25  Occ=0.000000D+00  E= 2.354596D-01
-              MO Center=  3.6D-03,  2.1D-01,  1.2D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.053114   4 H  s                37     -1.021950   8 H  s         
-    32      0.902721   6 C  py                8     -0.826076   1 C  py        
-    50     -0.808880  11 H  s                52      0.696870  12 H  s         
-    46     -0.634362  10 C  px               24     -0.603083   5 H  s         
-    35      0.573908   7 H  s                30      0.553546   6 C  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.546285D-01
-              MO Center= -8.3D-02, -3.4D-01, -1.9D-03, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.860648   2 C  s                 6     -1.116211   1 C  s         
-    30     -1.068535   6 C  s                31      1.068897   6 C  px        
-     7     -0.977288   1 C  px               45     -0.732484  10 C  s         
-    17     -0.701952   2 C  py                8     -0.569551   1 C  py        
-    47      0.373361  10 C  py               37     -0.301594   8 H  s         
-
- Vector   27  Occ=0.000000D+00  E= 3.453730D-01
-              MO Center=  9.3D-02,  2.2D-01,  1.1D-02, r^2= 4.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.351068   2 C  px               46     -1.486561  10 C  px        
-    30     -1.194828   6 C  s                52      1.149827  12 H  s         
-     6      1.109598   1 C  s                50     -1.091444  11 H  s         
-    32     -0.972099   6 C  py               31      0.961327   6 C  px        
-     7      0.945259   1 C  px                8      0.929594   1 C  py        
-
- Vector   28  Occ=0.000000D+00  E= 4.324163D-01
-              MO Center=  5.2D-02,  1.2D+00,  1.8D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.101337   2 C  py               45     -2.917664  10 C  s         
-    47      2.857275  10 C  py               15      2.317073   2 C  s         
-    31     -0.885424   6 C  px                7      0.862861   1 C  px        
-    37      0.641372   8 H  s                22      0.602649   4 H  s         
-     6      0.477594   1 C  s                30      0.424376   6 C  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.506721D-01
-              MO Center= -4.3D-02, -5.4D-01,  2.4D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.600664   6 C  px                8      0.503990   1 C  py        
-     7     -0.468098   1 C  px               27     -0.465958   6 C  px        
-     3      0.415553   1 C  px               21     -0.366803   4 H  s         
-    36     -0.354755   8 H  s                43      0.347358  10 C  py        
-     4     -0.318165   1 C  py               32      0.313009   6 C  py        
-
-
- center of mass
- --------------
- x =  -0.00658750 y =   0.05568875 z =   0.05064269
-
- moments of inertia (a.u.)
- ------------------
-         199.329217440339          -4.314045899307          17.779520916682
-          -4.314045899307         213.677635702879          -0.253078731710
-          17.779520916682          -0.253078731710         386.444151234659
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.022989      0.131447      0.131447     -0.285883
-     1   0 1 0     -0.196000     -0.280007     -0.280007      0.364014
-     1   0 0 1     -0.052881     -0.694865     -0.694865      1.336850
-
-     2   2 0 0    -18.878444    -75.133104    -75.133104    131.387763
-     2   1 1 0      0.110030     -1.341310     -1.341310      2.792649
-     2   1 0 1     -0.131329      5.585102      5.585102    -11.301533
-     2   0 2 0    -19.295787    -69.534006    -69.534006    119.772225
-     2   0 1 1     -0.123615     -0.082270     -0.082270      0.040925
-     2   0 0 2    -20.794443    -16.683196    -16.683196     12.571949
-
-
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.446258  -1.237707   0.259675    0.000851  -0.001335  -0.001241
-   2 C      -0.006850   0.258284   0.147972    0.000604  -0.000859   0.001218
-   3 H      -2.757574  -2.275969  -1.518740   -0.001661  -0.001751  -0.001097
-   4 H      -4.055921   0.014681   0.567661    0.002384   0.000173  -0.000831
-   5 H      -2.377354  -2.651908   1.774851    0.000515  -0.000894  -0.000958
-   6 C       2.328811  -1.324137  -0.190628   -0.000264   0.000525   0.002238
-   7 H       2.479846  -2.791533   1.269940    0.001019   0.002094   0.004878
-   8 H       4.061505  -0.197172  -0.163482    0.000823  -0.001048   0.000571
-   9 H       2.088746  -2.139485  -2.079362   -0.008927   0.010792  -0.000838
-  10 C       0.110658   2.766380   0.033585    0.001333  -0.001835  -0.003464
-  11 H      -1.566685   3.925251   0.176797    0.001305  -0.003300   0.001015
-  12 H       1.923387   3.703225  -0.194431    0.002018  -0.002562  -0.001491
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   2 energy=       -156.370205
- string: running bead                     3
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    545.7
-   Time prior to 1st pass:    545.7
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215007
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.929D+05 #integrals = 8.792D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1146615
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3582518547 -2.77D+02  6.09D-04  6.18D-04   546.2
- d= 0,ls=0.0,diis     2   -156.3583576931 -1.06D-04  1.90D-04  2.96D-05   546.5
- d= 0,ls=0.0,diis     3   -156.3583570552  6.38D-07  9.25D-05  3.84D-05   546.8
- d= 0,ls=0.0,diis     4   -156.3583618779 -4.82D-06  2.04D-05  1.49D-06   547.1
- d= 0,ls=0.0,diis     5   -156.3583620556 -1.78D-07  5.54D-06  1.14D-07   547.4
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3583620711 -1.55D-08  1.06D-06  1.28D-09   547.7
- d= 0,ls=0.0,diis     7   -156.3583620713 -2.06D-10  3.96D-07  1.26D-10   548.0
-
-
-         Total DFT energy =     -156.358362071332
-      One electron energy =     -446.639237572029
-           Coulomb energy =      194.598305727634
-    Exchange-Corr. energy =      -24.607326349546
- Nuclear repulsion energy =      120.289896122609
-
- Numeric. integr. density =       31.999968720124
-
-     Total iterative time =      2.3s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009682D+01
-              MO Center=  5.8D-02,  1.5D+00,  1.0D-02, r^2= 3.0D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985236  10 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.111380D-01
-              MO Center=  6.7D-02,  4.9D-02,  3.5D-02, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.339590   2 C  s                30      0.253673   6 C  s         
-     6      0.217602   1 C  s                45      0.185703  10 C  s         
-    11      0.168799   2 C  s                10     -0.162702   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.922843D-01
-              MO Center= -4.9D-01, -5.4D-01,  7.5D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.538003   1 C  s                30     -0.355546   6 C  s         
-     1     -0.175911   1 C  s                 2      0.166359   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.772652D-01
-              MO Center=  3.4D-01,  4.1D-01,  8.7D-03, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.413400  10 C  s                30      0.393325   6 C  s         
-    13     -0.196933   2 C  py               41     -0.170568  10 C  s         
-    40      0.162974  10 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.163754D-01
-              MO Center=  6.6D-02,  3.9D-01,  4.9D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.476993   2 C  s                45     -0.278880  10 C  s         
-    30     -0.210385   6 C  s                43     -0.201932  10 C  py        
-     6     -0.187251   1 C  s                27     -0.155024   6 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.541444D-01
-              MO Center=  1.2D-01,  1.8D-01,  6.2D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.238960  10 C  px               12      0.177568   2 C  px        
-    28      0.161629   6 C  py               46      0.151867  10 C  px        
-
- Vector   10  Occ=2.000000D+00  E=-4.447208D-01
-              MO Center=  4.8D-02,  2.1D-01,  5.6D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.222053  10 C  py               13      0.219929   2 C  py        
-    27      0.197612   6 C  px                3     -0.179090   1 C  px        
-    17      0.151282   2 C  py               36      0.150471   8 H  s         
-
- Vector   11  Occ=2.000000D+00  E=-4.386928D-01
-              MO Center=  7.4D-02, -3.9D-01, -4.0D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.244079   6 C  pz                5      0.174437   1 C  pz        
-    33      0.172647   6 C  pz               38     -0.171647   9 H  s         
-    39     -0.152359   9 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.896480D-01
-              MO Center= -5.5D-01, -8.3D-01, -9.4D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.316394   1 C  pz                9      0.252313   1 C  pz        
-    19     -0.212608   3 H  s                29     -0.208598   6 C  pz        
-    20     -0.199474   3 H  s                33     -0.170690   6 C  pz        
-
- Vector   13  Occ=2.000000D+00  E=-3.723217D-01
-              MO Center= -5.8D-01,  1.3D-02,  1.9D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.286496   1 C  py                8      0.225870   1 C  py        
-    42      0.197161  10 C  px               21      0.176500   4 H  s         
-    23     -0.167413   5 H  s                24     -0.165223   5 H  s         
-    22      0.162037   4 H  s                51      0.155600  12 H  s         
-    52      0.154697  12 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.563196D-01
-              MO Center=  6.6D-01, -3.4D-01,  6.6D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.256683   6 C  py               13     -0.219054   2 C  py        
-    32      0.208425   6 C  py               37      0.202417   8 H  s         
-    36      0.196536   8 H  s                43      0.189149  10 C  py        
-     3      0.181123   1 C  px               35     -0.152909   7 H  s         
-
- Vector   15  Occ=2.000000D+00  E=-3.297692D-01
-              MO Center=  1.0D-01,  2.1D-01,  3.9D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.285659   2 C  px               27     -0.207381   6 C  px        
-     3     -0.206078   1 C  px               16      0.203133   2 C  px        
-    28      0.183740   6 C  py                7     -0.171224   1 C  px        
-    50      0.170724  11 H  s                42     -0.168302  10 C  px        
-    31     -0.159840   6 C  px               49      0.151175  11 H  s         
-
- Vector   16  Occ=2.000000D+00  E=-2.375368D-01
-              MO Center=  3.3D-02,  6.7D-01,  2.9D-02, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.373397  10 C  pz               44      0.346439  10 C  pz        
-    18      0.318642   2 C  pz               14      0.306718   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.548158D-02
-              MO Center= -4.4D-02,  5.6D-01,  2.8D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.627819   2 C  pz               48     -0.626521  10 C  pz        
-    20      0.407491   3 H  s                14      0.373697   2 C  pz        
-    39      0.333943   9 H  s                44     -0.328422  10 C  pz        
-     6     -0.160138   1 C  s         
-
- Vector   18  Occ=0.000000D+00  E= 1.154838D-01
-              MO Center=  1.0D-01, -4.8D-01, -1.9D-02, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.207969   6 C  s                 6      1.199745   1 C  s         
-    24     -0.710572   5 H  s                39     -0.698367   9 H  s         
-    35     -0.674183   7 H  s                20     -0.587973   3 H  s         
-    45      0.588535  10 C  s                37     -0.580476   8 H  s         
-    22     -0.569745   4 H  s                52     -0.528980  12 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.541940D-01
-              MO Center=  4.1D-01, -1.3D-01,  5.3D-02, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.903748   8 H  s                22      0.800738   4 H  s         
-    32     -0.698492   6 C  py               35     -0.678669   7 H  s         
-    39     -0.658455   9 H  s                52      0.653509  12 H  s         
-     8     -0.624121   1 C  py               45     -0.505075  10 C  s         
-    24     -0.480924   5 H  s                31     -0.469993   6 C  px        
-
- Vector   20  Occ=0.000000D+00  E= 1.697404D-01
-              MO Center= -3.2D-01,  7.3D-01,  1.4D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.077208  11 H  s                52     -0.846720  12 H  s         
-    46      0.832528  10 C  px               22      0.824654   4 H  s         
-     7      0.718201   1 C  px               37     -0.449113   8 H  s         
-    31      0.441508   6 C  px               35      0.407073   7 H  s         
-    24     -0.362820   5 H  s                16      0.327484   2 C  px        
-
- Vector   21  Occ=0.000000D+00  E= 1.820160D-01
-              MO Center=  7.8D-02, -9.1D-01, -8.9D-02, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30     -1.474884   6 C  s                 6      1.423810   1 C  s         
-    24     -1.190479   5 H  s                39      1.156498   9 H  s         
-    37      0.725261   8 H  s                33      0.569781   6 C  pz        
-    20     -0.453111   3 H  s                 8     -0.423163   1 C  py        
-     9      0.291079   1 C  pz               22     -0.274628   4 H  s         
-
- Vector   22  Occ=0.000000D+00  E= 1.827625D-01
-              MO Center= -3.6D-01, -2.0D-01, -1.7D-01, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.251220   1 C  s                20     -1.076805   3 H  s         
-    45     -0.938709  10 C  s                35      0.903205   7 H  s         
-    22     -0.726096   4 H  s                52      0.720643  12 H  s         
-    33     -0.595714   6 C  pz                9     -0.585823   1 C  pz        
-    50      0.545592  11 H  s                32      0.400823   6 C  py        
-
- Vector   23  Occ=0.000000D+00  E= 2.022113D-01
-              MO Center=  1.7D-01,  3.7D-01,  1.4D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.487846  10 C  s                30     -1.014875   6 C  s         
-    50     -0.931533  11 H  s                52     -0.800221  12 H  s         
-    37      0.778438   8 H  s                35      0.658086   7 H  s         
-     9     -0.646338   1 C  pz               20     -0.594368   3 H  s         
-    24      0.586875   5 H  s                33     -0.565722   6 C  pz        
-
- Vector   24  Occ=0.000000D+00  E= 2.095298D-01
-              MO Center= -1.7D-01, -1.0D+00, -1.5D-01, r^2= 4.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.136095   3 H  s                 9      0.977496   1 C  pz        
-    35      0.940017   7 H  s                39     -0.917643   9 H  s         
-    33     -0.871344   6 C  pz               24     -0.743540   5 H  s         
-    30     -0.515788   6 C  s                22     -0.493761   4 H  s         
-    37      0.432925   8 H  s                15      0.395849   2 C  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.346413D-01
-              MO Center= -8.6D-02,  1.8D-01,  2.3D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.026849   4 H  s                37     -0.916567   8 H  s         
-    32      0.907960   6 C  py               50     -0.901889  11 H  s         
-     8     -0.814007   1 C  py               24     -0.733201   5 H  s         
-    35      0.717096   7 H  s                30      0.657016   6 C  s         
-    46     -0.645672  10 C  px               52      0.632000  12 H  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.595220D-01
-              MO Center= -1.5D-01, -3.3D-01,  1.7D-02, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.854614   2 C  s                 6     -1.146663   1 C  s         
-    31      1.103460   6 C  px               30     -1.044749   6 C  s         
-     7     -0.956426   1 C  px               45     -0.730784  10 C  s         
-    17     -0.697584   2 C  py                8     -0.666774   1 C  py        
-    37     -0.410261   8 H  s                39      0.385389   9 H  s         
-
- Vector   27  Occ=0.000000D+00  E= 3.433195D-01
-              MO Center=  1.7D-01,  2.5D-01,  1.2D-02, r^2= 4.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.317787   2 C  px               46     -1.478024  10 C  px        
-    30     -1.247513   6 C  s                52      1.190753  12 H  s         
-     6      1.078507   1 C  s                50     -1.066065  11 H  s         
-    31      1.011507   6 C  px                8      0.914523   1 C  py        
-    32     -0.917527   6 C  py                7      0.890287   1 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.221664D-01
-              MO Center=  5.7D-02,  1.2D+00,  1.6D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.086151   2 C  py               45     -2.959781  10 C  s         
-    47      2.786364  10 C  py               15      2.310780   2 C  s         
-     7      0.860702   1 C  px               31     -0.845083   6 C  px        
-    37      0.611501   8 H  s                22      0.537592   4 H  s         
-     6      0.521192   1 C  s                30      0.382121   6 C  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.519093D-01
-              MO Center= -6.1D-02, -5.4D-01,  5.2D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.642781   6 C  px                8      0.567215   1 C  py        
-    27     -0.465715   6 C  px                7     -0.417112   1 C  px        
-     3      0.399848   1 C  px               21     -0.364585   4 H  s         
-    43      0.348839  10 C  py               36     -0.346090   8 H  s         
-     4     -0.328941   1 C  py               15      0.308751   2 C  s         
-
-
- center of mass
- --------------
- x =  -0.01403771 y =   0.07227950 z =   0.09862578
-
- moments of inertia (a.u.)
- ------------------
-         197.199480185293          -8.751076731893          15.879353522428
-          -8.751076731893         211.309147371325           3.096202717338
-          15.879353522428           3.096202717338         381.500349874911
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.037928      0.260505      0.260505     -0.558937
-     1   0 1 0     -0.194061     -0.587654     -0.587654      0.981248
-     1   0 0 1     -0.086051     -1.377706     -1.377706      2.669361
-
-     2   2 0 0    -18.920036    -74.230951    -74.230951    129.541865
-     2   1 1 0      0.229166     -2.798142     -2.798142      5.825450
-     2   1 0 1     -0.018424      5.004834      5.004834    -10.028091
-     2   0 2 0    -19.535898    -68.745327    -68.745327    117.954755
-     2   0 1 1     -0.335710      0.922428      0.922428     -2.180567
-     2   0 0 2    -20.750890    -16.812053    -16.812053     12.873217
-
-
- Parallel integral file used      21 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.435564  -1.270386   0.288515    0.001701  -0.002693  -0.003075
-   2 C      -0.024759   0.276678   0.287968    0.001845  -0.003013  -0.000973
-   3 H      -2.782418  -2.144316  -1.577983   -0.003519  -0.003604  -0.002593
-   4 H      -4.036255  -0.057506   0.734547    0.005344   0.000622  -0.001439
-   5 H      -2.327344  -2.828545   1.651618    0.000923  -0.001852  -0.001797
-   6 C       2.313885  -1.259497  -0.118861    0.001171  -0.001674   0.003918
-   7 H       2.423457  -2.886980   1.173165    0.002004   0.003117   0.013391
-   8 H       4.060642  -0.172142   0.074694    0.001607  -0.002257   0.001170
-   9 H       1.933126  -1.600782  -2.135772   -0.021076   0.025789  -0.000430
-  10 C       0.108864   2.767773   0.019271    0.002935  -0.003838  -0.008810
-  11 H      -1.552219   3.937914   0.146443    0.003063  -0.006331   0.003313
-  12 H       1.947517   3.646195  -0.258709    0.004002  -0.004267  -0.002676
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   3 energy=       -156.358362
- string: running bead                     4
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    548.6
-   Time prior to 1st pass:    548.6
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215007
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.946D+05 #integrals = 8.823D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1146615
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3137989494 -2.77D+02  1.01D-03  1.79D-03   549.2
- d= 0,ls=0.0,diis     2   -156.3141290229 -3.30D-04  4.77D-04  3.00D-04   549.5
- d= 0,ls=0.0,diis     3   -156.3141410362 -1.20D-05  2.27D-04  2.19D-04   549.8
- d= 0,ls=0.0,diis     4   -156.3141682953 -2.73D-05  5.46D-05  1.07D-05   550.1
- d= 0,ls=0.0,diis     5   -156.3141695946 -1.30D-06  1.72D-05  8.95D-07   550.4
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3141697182 -1.24D-07  3.30D-06  1.63D-08   550.7
- d= 0,ls=0.0,diis     7   -156.3141697207 -2.45D-09  1.32D-06  1.36D-09   551.0
-
-
-         Total DFT energy =     -156.314169720682
-      One electron energy =     -447.256008570018
-           Coulomb energy =      194.873980112884
-    Exchange-Corr. energy =      -24.583443598506
- Nuclear repulsion energy =      120.651302334958
-
- Numeric. integr. density =       32.000028843623
-
-     Total iterative time =      2.4s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009214D+01
-              MO Center=  5.0D-02,  1.5D+00, -4.1D-02, r^2= 2.9D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985421  10 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.233880D-01
-              MO Center=  1.1D-01,  4.8D-02,  4.2D-03, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.371008   2 C  s                30      0.251176   6 C  s         
-     6      0.191578   1 C  s                10     -0.164827   2 C  s         
-    11      0.163792   2 C  s                45      0.161732  10 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.964214D-01
-              MO Center= -6.7D-01, -4.9D-01,  9.6D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.561515   1 C  s                30     -0.291956   6 C  s         
-     1     -0.183535   1 C  s                 2      0.173550   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.736077D-01
-              MO Center=  3.7D-01,  4.8D-01,  1.7D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.420552  10 C  s                30      0.401407   6 C  s         
-    13     -0.199529   2 C  py               41     -0.170467  10 C  s         
-    40      0.164035  10 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.180899D-01
-              MO Center=  2.6D-01,  2.2D-01,  7.7D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.473777   2 C  s                45     -0.274590  10 C  s         
-    30     -0.258748   6 C  s                 6     -0.182176   1 C  s         
-    43     -0.178963  10 C  py               27     -0.169416   6 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.678127D-01
-              MO Center=  2.2D-01, -2.0D-01, -5.0D-03, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.183554   6 C  pz               42     -0.169268  10 C  px        
-    34      0.150503   7 H  s         
-
- Vector   10  Occ=2.000000D+00  E=-4.451872D-01
-              MO Center= -4.9D-02,  2.6D-01,  1.1D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.229801  10 C  py               13      0.223233   2 C  py        
-     3     -0.187033   1 C  px               27      0.181302   6 C  px        
-    45     -0.173067  10 C  s                17      0.168044   2 C  py        
-
- Vector   11  Occ=2.000000D+00  E=-4.327272D-01
-              MO Center= -2.5D-01,  1.0D-01,  1.9D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.215224  10 C  px                5      0.179209   1 C  pz        
-    23      0.152262   5 H  s                29      0.151989   6 C  pz        
-
- Vector   12  Occ=2.000000D+00  E=-3.935202D-01
-              MO Center= -7.1D-01, -5.5D-01, -9.7D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.295992   1 C  pz                9      0.237045   1 C  pz        
-    19     -0.211123   3 H  s                20     -0.198168   3 H  s         
-    29     -0.163840   6 C  pz        
-
- Vector   13  Occ=2.000000D+00  E=-3.738630D-01
-              MO Center= -4.0D-01,  1.0D-01,  1.8D-01, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.269375   1 C  py               42      0.223241  10 C  px        
-     8      0.212610   1 C  py               23     -0.184713   5 H  s         
-    24     -0.181565   5 H  s                51      0.171822  12 H  s         
-    52      0.168445  12 H  s                46      0.161063  10 C  px        
-
- Vector   14  Occ=2.000000D+00  E=-3.525203D-01
-              MO Center=  4.8D-01, -3.5D-01,  1.2D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.236199   1 C  px               37      0.214183   8 H  s         
-    28      0.203028   6 C  py               36      0.196616   8 H  s         
-    27      0.187255   6 C  px                7      0.182324   1 C  px        
-    13     -0.174671   2 C  py               32      0.165020   6 C  py        
-    12     -0.156350   2 C  px               35     -0.151145   7 H  s         
-
- Vector   15  Occ=2.000000D+00  E=-3.222816D-01
-              MO Center=  2.7D-01,  1.7D-02,  8.4D-03, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.253370   2 C  px               28      0.214596   6 C  py        
-    16      0.195965   2 C  px               27     -0.168766   6 C  px        
-    32      0.168150   6 C  py               39     -0.152705   9 H  s         
-    50      0.150948  11 H  s                29      0.150162   6 C  pz        
-
- Vector   16  Occ=2.000000D+00  E=-2.227551D-01
-              MO Center=  1.5D-01,  6.4D-01, -5.3D-02, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.377095  10 C  pz               44      0.342022  10 C  pz        
-    18      0.311705   2 C  pz               14      0.275525   2 C  pz        
-    33     -0.182865   6 C  pz               29     -0.174805   6 C  pz        
-    39      0.160748   9 H  s         
-
- Vector   17  Occ=0.000000D+00  E= 3.230361D-02
-              MO Center= -8.3D-02,  5.4D-01, -1.8D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.669462   2 C  pz               48     -0.599341  10 C  pz        
-    20      0.447633   3 H  s                14      0.378624   2 C  pz        
-    39      0.358400   9 H  s                44     -0.307541  10 C  pz        
-     6     -0.197419   1 C  s                 9      0.163337   1 C  pz        
-    37     -0.152389   8 H  s         
-
- Vector   18  Occ=0.000000D+00  E= 9.657567D-02
-              MO Center=  5.6D-01, -7.0D-01, -2.7D-01, r^2= 4.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.204518   6 C  s                39     -1.000421   9 H  s         
-     6      0.779887   1 C  s                35     -0.724546   7 H  s         
-    24     -0.562449   5 H  s                20     -0.440094   3 H  s         
-    45      0.380921  10 C  s                15      0.362297   2 C  s         
-    33     -0.359653   6 C  pz               32     -0.344853   6 C  py        
-
- Vector   19  Occ=0.000000D+00  E= 1.422051D-01
-              MO Center=  1.3D-01,  2.2D-01,  5.2D-02, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.077949   1 C  s                22     -0.984923   4 H  s         
-    37     -0.891824   8 H  s                52     -0.713968  12 H  s         
-    45      0.604534  10 C  s                39      0.592140   9 H  s         
-    31      0.511652   6 C  px               47      0.480609  10 C  py        
-    32      0.428379   6 C  py               50     -0.425178  11 H  s         
-
- Vector   20  Occ=0.000000D+00  E= 1.663677D-01
-              MO Center=  3.5D-01, -3.7D-03,  9.0D-02, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.880029   7 H  s                50      0.876028  11 H  s         
-    37     -0.725569   8 H  s                39     -0.698486   9 H  s         
-    33     -0.680492   6 C  pz               46      0.592963  10 C  px        
-    32      0.551758   6 C  py               52     -0.519549  12 H  s         
-    24      0.510768   5 H  s                 7      0.446155   1 C  px        
-
- Vector   21  Occ=0.000000D+00  E= 1.702293D-01
-              MO Center= -5.5D-01, -2.3D-01,  2.0D-01, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.126168   5 H  s                22     -0.855253   4 H  s         
-    52      0.785332  12 H  s                 7     -0.652823   1 C  px        
-    39     -0.615174   9 H  s                 8      0.609617   1 C  py        
-    30      0.575396   6 C  s                46     -0.554962  10 C  px        
-    50     -0.470999  11 H  s                 9     -0.380942   1 C  pz        
-
- Vector   22  Occ=0.000000D+00  E= 1.790061D-01
-              MO Center= -5.2D-01, -5.2D-01, -1.1D-01, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.759420   1 C  s                20     -1.181123   3 H  s         
-    24     -0.790684   5 H  s                30     -0.788885   6 C  s         
-    35      0.685706   7 H  s                45     -0.689059  10 C  s         
-    52      0.566514  12 H  s                50      0.487360  11 H  s         
-    37      0.469192   8 H  s                22     -0.428998   4 H  s         
-
- Vector   23  Occ=0.000000D+00  E= 2.007777D-01
-              MO Center=  8.9D-01,  4.8D-01,  1.8D-01, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.451004   6 C  s                45     -1.426592  10 C  s         
-    37     -1.067368   8 H  s                50      0.941959  11 H  s         
-    52      0.846351  12 H  s                35     -0.836657   7 H  s         
-    33      0.620700   6 C  pz               17      0.422356   2 C  py        
-    15     -0.386621   2 C  s                47     -0.376364  10 C  py        
-
- Vector   24  Occ=0.000000D+00  E= 2.097785D-01
-              MO Center= -9.6D-01, -5.9D-01, -1.7D-01, r^2= 4.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.311978   3 H  s                 9      1.166681   1 C  pz        
-    22     -0.871675   4 H  s                24     -0.697931   5 H  s         
-    45     -0.700804  10 C  s                39     -0.588395   9 H  s         
-    15      0.526523   2 C  s                35      0.509485   7 H  s         
-    33     -0.434077   6 C  pz               50      0.408317  11 H  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.360313D-01
-              MO Center= -1.6D-01,  1.8D-01,  2.3D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.022143  11 H  s                22     -0.914226   4 H  s         
-    32     -0.899977   6 C  py               24      0.827977   5 H  s         
-    35     -0.807499   7 H  s                 8      0.776364   1 C  py        
-    37      0.737862   8 H  s                46      0.688227  10 C  px        
-    30     -0.644539   6 C  s                52     -0.607610  12 H  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.567282D-01
-              MO Center= -2.6D-01, -3.5D-01,  9.1D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.804071   2 C  s                 6     -1.217949   1 C  s         
-    31      1.072971   6 C  px                7     -0.957677   1 C  px        
-    30     -0.898390   6 C  s                 8     -0.731292   1 C  py        
-    17     -0.703383   2 C  py               45     -0.677907  10 C  s         
-    37     -0.449016   8 H  s                47      0.384719  10 C  py        
-
- Vector   27  Occ=0.000000D+00  E= 3.386732D-01
-              MO Center=  2.3D-01,  3.0D-01, -6.2D-03, r^2= 4.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.250776   2 C  px               46     -1.458059  10 C  px        
-    30     -1.323762   6 C  s                52      1.205249  12 H  s         
-    31      1.075630   6 C  px               50     -1.043087  11 H  s         
-     6      1.029353   1 C  s                 8      0.885237   1 C  py        
-    32     -0.886019   6 C  py                7      0.810260   1 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.087453D-01
-              MO Center=  5.4D-02,  1.2D+00, -2.0D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.003031   2 C  py               45     -2.941810  10 C  s         
-    47      2.672674  10 C  py               15      2.288912   2 C  s         
-     7      0.834377   1 C  px               31     -0.780982   6 C  px        
-    37      0.575988   8 H  s                 6      0.535943   1 C  s         
-    48     -0.461591  10 C  pz               22      0.454646   4 H  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.494897D-01
-              MO Center= -6.7D-02, -5.9D-01,  4.0D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.694025   6 C  px                8      0.604412   1 C  py        
-    27     -0.459593   6 C  px                3      0.418918   1 C  px        
-     7     -0.417028   1 C  px               21     -0.352849   4 H  s         
-    43      0.331823  10 C  py               15      0.326789   2 C  s         
-    36     -0.326071   8 H  s                 4     -0.315725   1 C  py        
-
-
- center of mass
- --------------
- x =  -0.02421631 y =   0.09514000 z =   0.09803147
-
- moments of inertia (a.u.)
- ------------------
-         195.456097856114         -11.893444259161          13.438805746003
-         -11.893444259161         209.806054893931           9.003033773235
-          13.438805746003           9.003033773235         377.858292523943
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.092464      0.463373      0.463373     -1.019210
-     1   0 1 0     -0.197446     -1.074550     -1.074550      1.951655
-     1   0 0 1     -0.040177     -1.373686     -1.373686      2.707196
-
-     2   2 0 0    -19.078592    -73.520520    -73.520520    127.962447
-     2   1 1 0      0.442048     -3.932148     -3.932148      8.306344
-     2   1 0 1      0.250194      4.219787      4.219787     -8.189380
-     2   0 2 0    -19.926034    -68.142201    -68.142201    116.358368
-     2   0 1 1     -0.635290      2.693166      2.693166     -6.021621
-     2   0 0 2    -20.839421    -16.889819    -16.889819     12.940218
-
-
- Parallel integral file used      21 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.429041  -1.289851   0.289999    0.002744  -0.004581  -0.005342
-   2 C      -0.038272   0.294407   0.325557    0.008300  -0.012129  -0.018618
-   3 H      -2.875967  -2.009322  -1.620864   -0.004571  -0.003978  -0.002983
-   4 H      -3.986209  -0.104787   0.910325    0.008180   0.001144  -0.001530
-   5 H      -2.266640  -2.952574   1.519056    0.000353  -0.003033  -0.001789
-   6 C       2.318047  -1.213080  -0.073008    0.006938  -0.009240   0.011557
-   7 H       2.394873  -2.938646   1.156007    0.004888  -0.003128   0.031519
-   8 H       4.066521  -0.145168   0.249709    0.005263  -0.001664   0.003538
-   9 H       1.580052  -0.860137  -2.106404   -0.048700   0.055838  -0.002713
-  10 C       0.093757   2.774095  -0.077657    0.004456  -0.004454  -0.019089
-  11 H      -1.547489   3.937028   0.144199    0.006748  -0.009838   0.007695
-  12 H       1.948698   3.631838  -0.334178    0.005401  -0.004938  -0.002245
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   4 energy=       -156.314170
- string: running bead                     5
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    551.7
-   Time prior to 1st pass:    551.7
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215007
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.946D+05 #integrals = 8.818D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1146615
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2230463602 -2.76D+02  9.73D-04  9.10D-04   552.2
- d= 0,ls=0.0,diis     2   -156.2232686026 -2.22D-04  3.67D-04  4.33D-05   552.5
- d= 0,ls=0.0,diis     3   -156.2232528797  1.57D-05  2.47D-04  1.60D-04   552.8
- d= 0,ls=0.0,diis     4   -156.2232764787 -2.36D-05  4.50D-05  5.32D-06   553.1
- d= 0,ls=0.0,diis     5   -156.2232772615 -7.83D-07  1.39D-05  3.02D-07   553.4
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2232773023 -4.08D-08  3.86D-06  3.20D-08   553.7
- d= 0,ls=0.0,diis     7   -156.2232773072 -4.91D-09  1.58D-06  1.12D-09   554.0
-
-
-         Total DFT energy =     -156.223277307166
-      One electron energy =     -446.084230709684
-           Coulomb energy =      194.206480869648
-    Exchange-Corr. energy =      -24.522347446396
- Nuclear repulsion energy =      120.176819979267
-
- Numeric. integr. density =       31.999996270155
-
-     Total iterative time =      2.3s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.008963D+01
-              MO Center=  4.8D-02,  1.5D+00, -1.2D-01, r^2= 2.9D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985557  10 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.395136D-01
-              MO Center=  1.1D-01,  5.4D-02, -5.0D-02, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.450815   2 C  s                30      0.180193   6 C  s         
-     6      0.178165   1 C  s                10     -0.174267   2 C  s         
-    11      0.164770   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-7.021777D-01
-              MO Center= -7.9D-01, -4.5D-01,  1.0D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.569798   1 C  s                30     -0.201870   6 C  s         
-     1     -0.187665   1 C  s                 2      0.178155   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.656052D-01
-              MO Center=  4.4D-01,  4.2D-01,  5.7D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.406891  10 C  s                30      0.401783   6 C  s         
-    13     -0.200794   2 C  py               41     -0.161628  10 C  s         
-    40      0.157452  10 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.318111D-01
-              MO Center=  4.7D-01,  1.0D-01,  8.7D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.461356   2 C  s                30     -0.330361   6 C  s         
-    45     -0.294592  10 C  s                 6     -0.165108   1 C  s         
-    27     -0.155740   6 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.751822D-01
-              MO Center= -1.2D-01, -1.2D-01, -6.9D-03, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.176013   2 C  px               42      0.171458  10 C  px        
-    15     -0.162334   2 C  s                 3     -0.153554   1 C  px        
-    16      0.150804   2 C  px        
-
- Vector   10  Occ=2.000000D+00  E=-4.482780D-01
-              MO Center= -5.7D-02,  1.5D-01,  1.3D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.207268   2 C  py               43     -0.203886  10 C  py        
-    45     -0.193337  10 C  s                27      0.190882   6 C  px        
-     4      0.181832   1 C  py               17      0.172729   2 C  py        
-     3     -0.154398   1 C  px        
-
- Vector   11  Occ=2.000000D+00  E=-4.311129D-01
-              MO Center= -6.3D-01, -2.4D-01,  3.8D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.284361   1 C  pz                9      0.222653   1 C  pz        
-    19     -0.156608   3 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.834184D-01
-              MO Center= -5.1D-01,  4.0D-02,  5.1D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.235851  10 C  py               13      0.221377   2 C  py        
-     4     -0.191956   1 C  py               21     -0.170798   4 H  s         
-    22     -0.168651   4 H  s                 8     -0.153824   1 C  py        
-
- Vector   13  Occ=2.000000D+00  E=-3.752683D-01
-              MO Center=  5.6D-02,  1.3D-01,  1.6D-01, r^2= 4.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.241094  10 C  px                4      0.193626   1 C  py        
-    46      0.174252  10 C  px               28     -0.168043   6 C  py        
-     8      0.155485   1 C  py               51      0.153494  12 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.583598D-01
-              MO Center=  2.1D-01, -9.4D-02,  1.0D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.217807   1 C  px                7      0.169981   1 C  px        
-    37      0.168543   8 H  s                28      0.162281   6 C  py        
-    12     -0.160352   2 C  px               13     -0.156265   2 C  py        
-    36      0.153107   8 H  s         
-
- Vector   15  Occ=2.000000D+00  E=-3.392248D-01
-              MO Center=  9.6D-02, -8.1D-02, -6.4D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.228911   2 C  px               39     -0.196068   9 H  s         
-    14      0.181681   2 C  pz               27     -0.178891   6 C  px        
-    16      0.171028   2 C  px               28      0.164717   6 C  py        
-    18      0.158579   2 C  pz                5     -0.154009   1 C  pz        
-
- Vector   16  Occ=2.000000D+00  E=-1.719945D-01
-              MO Center=  5.4D-01,  4.2D-01, -1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.432394  10 C  pz               33     -0.389717   6 C  pz        
-    44      0.339169  10 C  pz               29     -0.283841   6 C  pz        
-    18      0.185125   2 C  pz               39      0.176508   9 H  s         
-    30      0.161792   6 C  s         
-
- Vector   17  Occ=0.000000D+00  E= 2.567206D-03
-              MO Center=  6.6D-01, -7.8D-03, -4.3D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.736410   9 H  s                30     -0.623399   6 C  s         
-    33      0.492183   6 C  pz               48      0.396264  10 C  pz        
-    45     -0.305272  10 C  s                29      0.283678   6 C  pz        
-    35      0.260081   7 H  s                44      0.244479  10 C  pz        
-    38      0.217543   9 H  s                18     -0.173198   2 C  pz        
-
- Vector   18  Occ=0.000000D+00  E= 3.484316D-02
-              MO Center=  1.3D-02,  1.2D-01, -4.7D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.925389   9 H  s                18      0.769195   2 C  pz        
-    20      0.529736   3 H  s                14      0.381338   2 C  pz        
-    48     -0.369320  10 C  pz               15     -0.349639   2 C  s         
-     6     -0.256006   1 C  s                 9      0.194278   1 C  pz        
-    44     -0.165826  10 C  pz        
-
- Vector   19  Occ=0.000000D+00  E= 1.279842D-01
-              MO Center= -3.2D-01, -1.4D-01,  2.9D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.394910   1 C  s                24     -0.858219   5 H  s         
-    22     -0.847686   4 H  s                37     -0.666001   8 H  s         
-    52     -0.657026  12 H  s                45      0.602563  10 C  s         
-    30      0.573363   6 C  s                47      0.486967  10 C  py        
-    35     -0.477157   7 H  s                31      0.471222   6 C  px        
-
- Vector   20  Occ=0.000000D+00  E= 1.603984D-01
-              MO Center= -1.4D-01, -8.1D-01,  4.5D-01, r^2= 4.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.000146   7 H  s                24      0.977864   5 H  s         
-     8      0.883322   1 C  py               22     -0.886173   4 H  s         
-    32      0.759738   6 C  py               37     -0.721851   8 H  s         
-    33     -0.380912   6 C  pz                6      0.338928   1 C  s         
-    15     -0.276527   2 C  s                 9     -0.257350   1 C  pz        
-
- Vector   21  Occ=0.000000D+00  E= 1.649644D-01
-              MO Center= -3.4D-01,  4.0D-01,  2.1D-01, r^2= 5.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.948093  11 H  s                52     -0.821768  12 H  s         
-     7      0.815508   1 C  px               22      0.761135   4 H  s         
-    46      0.749664  10 C  px               24     -0.600137   5 H  s         
-    35      0.525754   7 H  s                 6      0.456781   1 C  s         
-    15     -0.417254   2 C  s                16      0.401323   2 C  px        
-
- Vector   22  Occ=0.000000D+00  E= 1.771148D-01
-              MO Center= -3.1D-01, -3.3D-01, -1.4D-01, r^2= 6.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.736831   1 C  s                20     -1.159959   3 H  s         
-    30     -0.815720   6 C  s                37      0.690740   8 H  s         
-    52      0.688804  12 H  s                45     -0.673383  10 C  s         
-    24     -0.668467   5 H  s                35      0.553761   7 H  s         
-    22     -0.520757   4 H  s                15     -0.410766   2 C  s         
-
- Vector   23  Occ=0.000000D+00  E= 2.003646D-01
-              MO Center=  6.5D-01, -1.1D-01,  1.5D-01, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.711368   6 C  s                45     -1.007793  10 C  s         
-    37     -0.990114   8 H  s                35     -0.934916   7 H  s         
-    50      0.703775  11 H  s                20     -0.681487   3 H  s         
-    15     -0.669376   2 C  s                52      0.645686  12 H  s         
-     9     -0.586255   1 C  pz               17      0.393624   2 C  py        
-
- Vector   24  Occ=0.000000D+00  E= 2.064484D-01
-              MO Center= -8.7D-01,  2.2D-01, -1.2D-01, r^2= 5.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.425238  10 C  s                20     -1.162727   3 H  s         
-     9     -1.060213   1 C  pz               50     -0.854011  11 H  s         
-    22      0.795007   4 H  s                52     -0.710594  12 H  s         
-    24      0.632202   5 H  s                15     -0.493395   2 C  s         
-    18      0.425841   2 C  pz               39      0.380957   9 H  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.424035D-01
-              MO Center= -3.5D-01, -9.7D-02,  1.7D-01, r^2= 4.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.674472   2 C  s                 6     -1.054499   1 C  s         
-     7     -1.009572   1 C  px               31      0.830821   6 C  px        
-    30     -0.822608   6 C  s                45     -0.811404  10 C  s         
-    50      0.761818  11 H  s                46      0.536614  10 C  px        
-    17     -0.516403   2 C  py               24      0.396967   5 H  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.450684D-01
-              MO Center=  2.7D-01,  1.2D-01,  2.7D-01, r^2= 6.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37     -1.010426   8 H  s                35      0.979107   7 H  s         
-    32      0.869213   6 C  py               50     -0.850953  11 H  s         
-     8     -0.845119   1 C  py               52      0.820546  12 H  s         
-    22      0.789653   4 H  s                46     -0.708869  10 C  px        
-    24     -0.697201   5 H  s                15      0.668933   2 C  s         
-
- Vector   27  Occ=0.000000D+00  E= 3.476833D-01
-              MO Center=  3.4D-01,  1.7D-01,  6.8D-02, r^2= 4.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.322515   2 C  px               30     -1.372071   6 C  s         
-    46     -1.327295  10 C  px               32     -1.198771   6 C  py        
-    15      1.156684   2 C  s                31      1.042410   6 C  px        
-    52      1.014945  12 H  s                50     -0.985182  11 H  s         
-     6      0.944112   1 C  s                 7      0.855177   1 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.015262D-01
-              MO Center=  1.5D-01,  9.4D-01, -4.4D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.831628   2 C  py               45     -2.419288  10 C  s         
-    47      2.374207  10 C  py               15      1.539677   2 C  s         
-    31     -1.188102   6 C  px               37      0.755417   8 H  s         
-     7      0.704537   1 C  px               30      0.701455   6 C  s         
-    52     -0.503447  12 H  s                22      0.485686   4 H  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.466505D-01
-              MO Center= -2.1D-01, -4.0D-01,  5.1D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.557541   1 C  py               31      0.491146   6 C  px        
-     7     -0.463725   1 C  px               27     -0.420776   6 C  px        
-    43      0.406702  10 C  py               47     -0.406925  10 C  py        
-     3      0.400721   1 C  px               21     -0.376589   4 H  s         
-     4     -0.338933   1 C  py               23      0.293587   5 H  s         
-
-
- center of mass
- --------------
- x =  -0.00694513 y =   0.08307722 z =   0.08426070
-
- moments of inertia (a.u.)
- ------------------
-         196.475191632720         -10.989343735443           5.961702391822
-         -10.989343735443         213.396311197963          19.790349300527
-           5.961702391822          19.790349300527         381.227953868095
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.258119      0.264254      0.264254     -0.786627
-     1   0 1 0     -0.235252     -1.091257     -1.091257      1.947262
-     1   0 0 1     -0.020372     -1.213178     -1.213178      2.405983
-
-     2   2 0 0    -19.409649    -74.198764    -74.198764    128.987879
-     2   1 1 0      0.820280     -3.792388     -3.792388      8.405057
-     2   1 0 1      0.170622      1.973549      1.973549     -3.776477
-     2   0 2 0    -20.637319    -68.435398    -68.435398    116.233477
-     2   0 1 1     -0.589368      5.913904      5.913904    -12.417175
-     2   0 0 2    -20.874581    -17.173471    -17.173471     13.472361
-
-
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.433300  -1.290620   0.287184    0.001559  -0.003213  -0.002254
-   2 C       0.027430   0.220272   0.185169    0.010701  -0.019092  -0.008551
-   3 H      -2.977474  -1.945143  -1.607179   -0.001282  -0.000849  -0.001942
-   4 H      -3.937273  -0.080854   1.005309    0.003186   0.000158  -0.001141
-   5 H      -2.259014  -2.966829   1.491731   -0.001200  -0.002669  -0.001087
-   6 C       2.382026  -1.252352   0.145823    0.002898  -0.003496   0.023148
-   7 H       2.410509  -3.009310   1.269141    0.003346  -0.000555   0.022923
-   8 H       4.100940  -0.134911   0.279957    0.001255   0.000262  -0.000080
-   9 H       1.061217  -0.192978  -2.158587   -0.037056   0.048173  -0.018508
-  10 C       0.091611   2.775413  -0.231976    0.004849  -0.006123  -0.022338
-  11 H      -1.536009   3.907722   0.164448    0.008221  -0.007188   0.010229
-  12 H       1.943875   3.653285  -0.356033    0.003523  -0.005408  -0.000398
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   5 energy=       -156.223277
- string: running bead                     6
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    554.7
-   Time prior to 1st pass:    554.7
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215007
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.945D+05 #integrals = 8.833D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1146615
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2220273318 -2.76D+02  9.26D-04  8.26D-04   555.4
- d= 0,ls=0.0,diis     2   -156.2222246259 -1.97D-04  3.71D-04  4.36D-05   555.7
- d= 0,ls=0.0,diis     3   -156.2222061880  1.84D-05  2.55D-04  1.76D-04   556.0
- d= 0,ls=0.0,diis     4   -156.2222323406 -2.62D-05  4.18D-05  4.54D-06   556.3
- d= 0,ls=0.0,diis     5   -156.2222330197 -6.79D-07  1.22D-05  2.35D-07   556.6
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2222330504 -3.07D-08  3.51D-06  2.67D-08   556.9
- d= 0,ls=0.0,diis     7   -156.2222330545 -4.09D-09  1.37D-06  9.10D-10   557.2
-
-
-         Total DFT energy =     -156.222233054485
-      One electron energy =     -446.047926157325
-           Coulomb energy =      194.187504649831
-    Exchange-Corr. energy =      -24.522250819574
- Nuclear repulsion energy =      120.160439272583
-
- Numeric. integr. density =       31.999991892411
-
-     Total iterative time =      2.5s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.008993D+01
-              MO Center=  1.3D+00, -6.6D-01,  2.3D-01, r^2= 2.9D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985559   6 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.397228D-01
-              MO Center=  9.0D-02,  9.1D-02, -5.8D-02, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.452265   2 C  s                 6      0.178199   1 C  s         
-    45      0.178694  10 C  s                10     -0.174418   2 C  s         
-    11      0.164812   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-7.022706D-01
-              MO Center= -8.3D-01, -3.9D-01,  9.0D-02, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.569763   1 C  s                45     -0.200403  10 C  s         
-     1     -0.187724   1 C  s                 2      0.178238   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.654672D-01
-              MO Center=  5.5D-01,  2.2D-01,  9.0D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.406612   6 C  s                45     -0.401398  10 C  s         
-    13     -0.175530   2 C  py               26      0.161470   6 C  s         
-    25     -0.157321   6 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.321287D-01
-              MO Center=  3.0D-01,  4.0D-01,  3.7D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.460845   2 C  s                45     -0.331196  10 C  s         
-    30     -0.295566   6 C  s                43     -0.180872  10 C  py        
-     6     -0.164438   1 C  s         
-
- Vector    9  Occ=2.000000D+00  E=-4.752981D-01
-              MO Center= -1.8D-01, -1.1D-02, -2.5D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.187336   1 C  px               15      0.163598   2 C  s         
-
- Vector   10  Occ=2.000000D+00  E=-4.483012D-01
-              MO Center=  6.0D-02, -5.5D-02,  1.6D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.218829   1 C  py               27      0.201737   6 C  px        
-    30      0.193049   6 C  s                42     -0.164064  10 C  px        
-     8      0.154234   1 C  py        
-
- Vector   11  Occ=2.000000D+00  E=-4.312323D-01
-              MO Center= -5.6D-01, -3.7D-01,  6.1D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.261938   1 C  pz                9      0.205984   1 C  pz        
-    28      0.177414   6 C  py               19     -0.156834   3 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.831902D-01
-              MO Center= -2.5D-01, -4.0D-01,  1.3D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.192254   1 C  pz               28     -0.180891   6 C  py        
-    23      0.171062   5 H  s                24      0.169090   5 H  s         
-    27      0.167565   6 C  px               43     -0.158950  10 C  py        
-     9      0.157614   1 C  pz               12     -0.156592   2 C  px        
-
- Vector   13  Occ=2.000000D+00  E=-3.753660D-01
-              MO Center=  1.1D-01,  7.0D-02,  1.7D-01, r^2= 4.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.224086  10 C  px                4      0.198709   1 C  py        
-    28     -0.195367   6 C  py               46      0.165515  10 C  px        
-     8      0.159473   1 C  py               36     -0.152284   8 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.586004D-01
-              MO Center= -2.3D-03,  2.8D-01,  4.0D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.229459   2 C  px                3      0.224734   1 C  px        
-    42      0.204278  10 C  px                7      0.178019   1 C  px        
-    27      0.173491   6 C  px               52      0.165493  12 H  s         
-    46      0.161949  10 C  px               16     -0.151780   2 C  px        
-    51      0.150571  12 H  s         
-
- Vector   15  Occ=2.000000D+00  E=-3.397518D-01
-              MO Center= -3.2D-02,  1.3D-01, -1.0D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.251810   2 C  py               43     -0.205112  10 C  py        
-    39     -0.195597   9 H  s                17      0.190339   2 C  py        
-    44      0.160306  10 C  pz               29      0.154001   6 C  pz        
-    20      0.150967   3 H  s         
-
- Vector   16  Occ=2.000000D+00  E=-1.709862D-01
-              MO Center=  6.4D-01,  2.6D-01, -1.4D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.411877   6 C  pz               48     -0.407444  10 C  pz        
-    29      0.316193   6 C  pz               44     -0.310100  10 C  pz        
-    18      0.201068   2 C  pz               39      0.173236   9 H  s         
-    45      0.160487  10 C  s                32      0.153101   6 C  py        
-
- Vector   17  Occ=0.000000D+00  E= 1.090737D-03
-              MO Center=  3.8D-01,  4.8D-01, -5.1D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.730815   9 H  s                45     -0.614832  10 C  s         
-    48      0.490567  10 C  pz               33      0.391090   6 C  pz        
-    30     -0.306377   6 C  s                44      0.281937  10 C  pz        
-    50      0.254265  11 H  s                29      0.248837   6 C  pz        
-    38      0.218147   9 H  s                18     -0.160279   2 C  pz        
-
- Vector   18  Occ=0.000000D+00  E= 3.528578D-02
-              MO Center=  1.5D-01, -1.3D-01, -4.4D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.932784   9 H  s                18      0.777230   2 C  pz        
-    20      0.531479   3 H  s                14      0.380149   2 C  pz        
-    15     -0.359413   2 C  s                33     -0.348724   6 C  pz        
-     6     -0.256552   1 C  s                 9      0.202480   1 C  pz        
-
- Vector   19  Occ=0.000000D+00  E= 1.279018D-01
-              MO Center= -3.5D-01, -1.0D-01,  2.8D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.394222   1 C  s                22     -0.855540   4 H  s         
-    24     -0.852549   5 H  s                52     -0.663796  12 H  s         
-    37     -0.655344   8 H  s                30      0.602673   6 C  s         
-    45      0.575365  10 C  s                47      0.517208  10 C  py        
-    50     -0.479801  11 H  s                35     -0.470672   7 H  s         
-
- Vector   20  Occ=0.000000D+00  E= 1.606262D-01
-              MO Center= -8.6D-01,  3.8D-01,  2.6D-01, r^2= 4.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.997245   4 H  s                50      0.984205  11 H  s         
-    24     -0.896180   5 H  s                46      0.770652  10 C  px        
-    52     -0.718102  12 H  s                 7      0.696176   1 C  px        
-     8     -0.642163   1 C  py                6      0.320938   1 C  s         
-    47     -0.315534  10 C  py               15     -0.272327   2 C  s         
-
- Vector   21  Occ=0.000000D+00  E= 1.648994D-01
-              MO Center=  1.2D-01, -3.7D-01,  3.4D-01, r^2= 5.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.954162   7 H  s                37     -0.815556   8 H  s         
-     8      0.793918   1 C  py               24      0.735692   5 H  s         
-    32      0.672803   6 C  py               22     -0.592975   4 H  s         
-    50      0.544691  11 H  s                 6      0.492022   1 C  s         
-    15     -0.432150   2 C  s                52     -0.411040  12 H  s         
-
- Vector   22  Occ=0.000000D+00  E= 1.770934D-01
-              MO Center= -4.3D-01, -1.1D-01, -1.8D-01, r^2= 6.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.736996   1 C  s                20     -1.161021   3 H  s         
-    45     -0.806279  10 C  s                37      0.701778   8 H  s         
-    52      0.687348  12 H  s                30     -0.679049   6 C  s         
-    22     -0.653160   4 H  s                50      0.550550  11 H  s         
-    24     -0.536924   5 H  s                15     -0.416030   2 C  s         
-
- Vector   23  Occ=0.000000D+00  E= 2.006790D-01
-              MO Center=  2.3D-01,  6.9D-01,  3.1D-02, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.720972  10 C  s                30     -1.031766   6 C  s         
-    52     -0.996131  12 H  s                50     -0.942635  11 H  s         
-    35      0.714519   7 H  s                20     -0.657234   3 H  s         
-    37      0.660041   8 H  s                15     -0.650029   2 C  s         
-     9     -0.583730   1 C  pz               17     -0.411953   2 C  py        
-
- Vector   24  Occ=0.000000D+00  E= 2.062901D-01
-              MO Center= -3.1D-01, -8.4D-01,  4.2D-02, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.408332   6 C  s                20     -1.176818   3 H  s         
-     9     -1.086292   1 C  pz               35     -0.840233   7 H  s         
-    24      0.801402   5 H  s                37     -0.696449   8 H  s         
-    22      0.634921   4 H  s                15     -0.513599   2 C  s         
-    39      0.391945   9 H  s                18      0.377698   2 C  pz        
-
- Vector   25  Occ=0.000000D+00  E= 2.421301D-01
-              MO Center= -3.0D-01, -1.7D-01,  1.9D-01, r^2= 4.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.667246   2 C  s                 6     -1.047830   1 C  s         
-    45     -0.828440  10 C  s                 7     -0.805842   1 C  px        
-    30     -0.809143   6 C  s                47      0.808150  10 C  py        
-    35      0.767498   7 H  s                 8     -0.737282   1 C  py        
-    31      0.588834   6 C  px               16     -0.576355   2 C  px        
-
- Vector   26  Occ=0.000000D+00  E= 2.453670D-01
-              MO Center=  1.8D-01,  2.9D-01,  2.5D-01, r^2= 6.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    52     -1.016814  12 H  s                46      0.995521  10 C  px        
-    50      0.988348  11 H  s                35     -0.844662   7 H  s         
-    37      0.819843   8 H  s                24      0.783477   5 H  s         
-     7     -0.711847   1 C  px               32     -0.712233   6 C  py        
-    22     -0.694719   4 H  s                15      0.688477   2 C  s         
-
- Vector   27  Occ=0.000000D+00  E= 3.478111D-01
-              MO Center=  2.9D-01,  2.6D-01,  5.3D-02, r^2= 4.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.733056   2 C  py               16      1.553336   2 C  px        
-    47      1.493035  10 C  py               32     -1.421118   6 C  py        
-    45     -1.371145  10 C  s                15      1.168365   2 C  s         
-     7      1.139485   1 C  px               37      1.009176   8 H  s         
-    35     -0.983104   7 H  s                 6      0.940185   1 C  s         
-
- Vector   28  Occ=0.000000D+00  E= 4.012744D-01
-              MO Center=  8.5D-01, -3.0D-01,  1.6D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.397700   6 C  s                16      2.233260   2 C  px        
-    31      2.212476   6 C  px               17     -1.771110   2 C  py        
-    15      1.509876   2 C  s                32     -0.948859   6 C  py        
-    47     -0.896426  10 C  py                8      0.835369   1 C  py        
-    46     -0.800086  10 C  px               52      0.758832  12 H  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.465885D-01
-              MO Center= -4.7D-01,  5.7D-02, -2.4D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.631742   1 C  py               46     -0.493609  10 C  px        
-     4     -0.483072   1 C  py               31      0.412746   6 C  px        
-    27     -0.388649   6 C  px               42      0.386242  10 C  px        
-    23      0.378526   5 H  s                 9     -0.316136   1 C  pz        
-    21     -0.290868   4 H  s                47     -0.275278  10 C  py        
-
-
- center of mass
- --------------
- x =   0.01649158 y =   0.04223470 z =   0.09087704
-
- moments of inertia (a.u.)
- ------------------
-         197.077544333367         -12.707991403962          -3.043470261439
-         -12.707991403962         218.183017783345          35.123532938754
-          -3.043470261439          35.123532938754         376.257752924799
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.331463     -0.004433     -0.004433     -0.322598
-     1   0 1 0     -0.113957     -0.625012     -0.625012      1.136067
-     1   0 0 1     -0.043614     -1.291488     -1.291488      2.539363
-
-     2   2 0 0    -19.455436    -73.995433    -73.995433    128.535429
-     2   1 1 0      0.752567     -4.393574     -4.393574      9.539715
-     2   1 0 1     -0.411385     -0.858465     -0.858465      1.305546
-     2   0 2 0    -20.270539    -67.021316    -67.021316    113.772092
-     2   0 1 1      0.377179     10.756713     10.756713    -21.136248
-     2   0 0 2    -21.198241    -18.805193    -18.805193     16.412144
-
-
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.429547  -1.297956   0.287901   -0.001683   0.002158  -0.002987
-   2 C       0.135436   0.031801   0.211569   -0.009461   0.016051  -0.013757
-   3 H      -3.004643  -1.897468  -1.614878   -0.000968  -0.001039  -0.001772
-   4 H      -3.918415  -0.057889   1.019364   -0.002658  -0.000099  -0.001560
-   5 H      -2.287378  -2.975450   1.474175    0.001781   0.002240  -0.001497
-   6 C       2.383544  -1.241167   0.434816    0.000459   0.001456  -0.023222
-   7 H       2.439152  -3.055338   1.328166   -0.003045   0.012510   0.007087
-   8 H       4.101485  -0.127949   0.271393   -0.002686   0.005487  -0.002255
-   9 H       0.658317   0.511156  -2.273066    0.023571  -0.057007  -0.001058
-  10 C       0.120489   2.712735  -0.508357   -0.004634   0.009595   0.020332
-  11 H      -1.506262   3.846944   0.126144   -0.001403   0.008025   0.020889
-  12 H       1.935607   3.659587  -0.347502    0.000727   0.000623  -0.000200
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   6 energy=       -156.222233
- string: running bead                     7
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    557.8
-   Time prior to 1st pass:    557.8
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215007
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.947D+05 #integrals = 8.862D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1146615
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3126209681 -2.77D+02  9.94D-04  1.70D-03   558.6
- d= 0,ls=0.0,diis     2   -156.3129330737 -3.12D-04  4.69D-04  2.91D-04   558.9
- d= 0,ls=0.0,diis     3   -156.3129447944 -1.17D-05  2.24D-04  2.12D-04   559.2
- d= 0,ls=0.0,diis     4   -156.3129711794 -2.64D-05  5.35D-05  1.04D-05   559.5
- d= 0,ls=0.0,diis     5   -156.3129724498 -1.27D-06  1.68D-05  8.21D-07   559.8
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3129725636 -1.14D-07  3.26D-06  1.57D-08   560.1
- d= 0,ls=0.0,diis     7   -156.3129725660 -2.36D-09  1.28D-06  1.30D-09   560.4
-
-
-         Total DFT energy =     -156.312972565971
-      One electron energy =     -447.203781301657
-           Coulomb energy =      194.845674237835
-    Exchange-Corr. energy =      -24.581358447115
- Nuclear repulsion energy =      120.626492944966
-
- Numeric. integr. density =       32.000028075654
-
-     Total iterative time =      2.5s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009213D+01
-              MO Center=  1.2D+00, -6.3D-01,  3.1D-01, r^2= 2.9D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985424   6 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.235741D-01
-              MO Center=  7.8D-02,  1.1D-01, -7.0D-03, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.371950   2 C  s                45      0.250803  10 C  s         
-     6      0.191162   1 C  s                10     -0.164922   2 C  s         
-    11      0.163764   2 C  s                30      0.161182   6 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.964832D-01
-              MO Center= -8.0D-01, -2.7D-01,  6.0D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.561849   1 C  s                45     -0.290788  10 C  s         
-     1     -0.183667   1 C  s                 2      0.173687   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.734573D-01
-              MO Center=  5.7D-01,  1.2D-01,  7.8D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.420674   6 C  s                45     -0.401118  10 C  s         
-    26      0.170518   6 C  s                25     -0.164091   6 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.182773D-01
-              MO Center=  2.9D-01,  1.8D-01,  8.3D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.473250   2 C  s                30     -0.274403   6 C  s         
-    45     -0.260361  10 C  s                43     -0.185415  10 C  py        
-     6     -0.181630   1 C  s                27     -0.163739   6 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.679670D-01
-              MO Center= -7.2D-02,  3.1D-01, -8.9D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.174664  10 C  py               49      0.150095  11 H  s         
-
- Vector   10  Occ=2.000000D+00  E=-4.452634D-01
-              MO Center=  1.6D-01, -1.0D-01,  1.7D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.210848   1 C  py               12     -0.195965   2 C  px        
-    42     -0.191011  10 C  px               27      0.184485   6 C  px        
-    30      0.173738   6 C  s         
-
- Vector   11  Occ=2.000000D+00  E=-4.324119D-01
-              MO Center= -7.7D-02, -2.2D-01,  7.5D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.225083   6 C  py               44      0.159750  10 C  pz        
-    21      0.153303   4 H  s                32      0.153188   6 C  py        
-
- Vector   12  Occ=2.000000D+00  E=-3.933566D-01
-              MO Center= -8.3D-01, -3.2D-01, -1.3D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.315957   1 C  pz                9      0.252358   1 C  pz        
-    19     -0.210492   3 H  s                20     -0.197631   3 H  s         
-
- Vector   13  Occ=2.000000D+00  E=-3.738720D-01
-              MO Center= -1.6D-01, -3.0D-01,  2.5D-01, r^2= 3.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.209923   6 C  px                3      0.202340   1 C  px        
-     4     -0.196975   1 C  py               21     -0.183255   4 H  s         
-    22     -0.179965   4 H  s                36      0.171767   8 H  s         
-    37      0.168271   8 H  s                 8     -0.160473   1 C  py        
-     7      0.157040   1 C  px        
-
- Vector   14  Occ=2.000000D+00  E=-3.526937D-01
-              MO Center= -8.8D-02,  6.3D-01, -3.7D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.263628  10 C  px               12     -0.235285   2 C  px        
-    46      0.212803  10 C  px               52      0.213302  12 H  s         
-     3      0.196020   1 C  px               51      0.195700  12 H  s         
-     7      0.154340   1 C  px               50     -0.150374  11 H  s         
-
- Vector   15  Occ=2.000000D+00  E=-3.224146D-01
-              MO Center=  1.3D-01,  2.6D-01, -3.2D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.297696   2 C  py               17      0.221282   2 C  py        
-    44      0.220293  10 C  pz               43     -0.207472  10 C  py        
-    48      0.183774  10 C  pz               47     -0.154792  10 C  py        
-    39     -0.153855   9 H  s         
-
- Vector   16  Occ=2.000000D+00  E=-2.220658D-01
-              MO Center=  6.1D-01, -1.5D-01,  7.5D-02, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.360200   6 C  pz               18      0.327843   2 C  pz        
-    29      0.324436   6 C  pz               14      0.285698   2 C  pz        
-    48     -0.195726  10 C  pz               44     -0.190622  10 C  pz        
-    39      0.162287   9 H  s         
-
- Vector   17  Occ=0.000000D+00  E= 3.234149D-02
-              MO Center=  4.0D-01, -3.0D-01,  1.2D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.647535   2 C  pz               33     -0.577179   6 C  pz        
-    20      0.446545   3 H  s                14      0.368836   2 C  pz        
-    39      0.357559   9 H  s                29     -0.289343   6 C  pz        
-     6     -0.196295   1 C  s                32     -0.196475   6 C  py        
-     9      0.173282   1 C  pz               52     -0.152745  12 H  s         
-
- Vector   18  Occ=0.000000D+00  E= 9.554107D-02
-              MO Center= -2.7D-01,  7.8D-01, -5.3D-01, r^2= 4.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.199624  10 C  s                39     -1.012757   9 H  s         
-     6      0.763740   1 C  s                50     -0.716559  11 H  s         
-    22     -0.551534   4 H  s                48     -0.457512  10 C  pz        
-    20     -0.435810   3 H  s                30      0.373349   6 C  s         
-     7     -0.358024   1 C  px               15      0.358649   2 C  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.417934D-01
-              MO Center=  2.2D-01,  2.4D-02,  8.6D-02, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.092839   1 C  s                24     -0.988553   5 H  s         
-    52     -0.887581  12 H  s                37     -0.713866   8 H  s         
-    30      0.609306   6 C  s                39      0.591775   9 H  s         
-    46      0.557644  10 C  px               31      0.491287   6 C  px        
-    35     -0.433092   7 H  s                48      0.398273  10 C  pz        
-
- Vector   20  Occ=0.000000D+00  E= 1.659819D-01
-              MO Center=  1.3D-01,  4.0D-01,  2.6D-02, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.902539  11 H  s                35      0.860079   7 H  s         
-    46      0.749270  10 C  px               52     -0.734118  12 H  s         
-    39     -0.689550   9 H  s                48     -0.558015  10 C  pz        
-     7      0.534958   1 C  px               32      0.524934   6 C  py        
-    22      0.520907   4 H  s                37     -0.512137   8 H  s         
-
- Vector   21  Occ=0.000000D+00  E= 1.701719D-01
-              MO Center= -5.4D-01, -2.8D-01,  2.3D-01, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.133971   4 H  s                 8     -0.937380   1 C  py        
-    24     -0.857151   5 H  s                37      0.778530   8 H  s         
-    39     -0.594821   9 H  s                45      0.570131  10 C  s         
-    32     -0.505251   6 C  py               35     -0.498436   7 H  s         
-    47     -0.479853  10 C  py                6     -0.312709   1 C  s         
-
- Vector   22  Occ=0.000000D+00  E= 1.788950D-01
-              MO Center= -7.0D-01, -1.8D-01, -1.6D-01, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.755558   1 C  s                20     -1.182772   3 H  s         
-    45     -0.779236  10 C  s                22     -0.774624   4 H  s         
-    30     -0.689548   6 C  s                50      0.689867  11 H  s         
-    37      0.584199   8 H  s                52      0.470869  12 H  s         
-    35      0.468081   7 H  s                24     -0.446946   5 H  s         
-
- Vector   23  Occ=0.000000D+00  E= 2.005688D-01
-              MO Center=  8.3D-01,  5.8D-01,  1.6D-01, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45     -1.453157  10 C  s                30      1.435899   6 C  s         
-    52      1.063641  12 H  s                35     -0.947443   7 H  s         
-    37     -0.852351   8 H  s                50      0.831905  11 H  s         
-    48     -0.571528  10 C  pz               17      0.474729   2 C  py        
-    15      0.380295   2 C  s                47     -0.306602  10 C  py        
-
- Vector   24  Occ=0.000000D+00  E= 2.096083D-01
-              MO Center= -1.0D+00, -5.3D-01, -1.8D-01, r^2= 4.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.314402   3 H  s                 9      1.206114   1 C  pz        
-    24     -0.873173   5 H  s                22     -0.698265   4 H  s         
-    30     -0.692319   6 C  s                39     -0.582640   9 H  s         
-    15      0.529415   2 C  s                50      0.512287  11 H  s         
-    18     -0.400157   2 C  pz               35      0.401714   7 H  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.359471D-01
-              MO Center=  2.0D-02, -1.3D-01,  2.8D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.026786   7 H  s                24     -0.907803   5 H  s         
-    22      0.829200   4 H  s                50     -0.801862  11 H  s         
-    46     -0.776032  10 C  px                8     -0.758126   1 C  py        
-    52      0.735204  12 H  s                45     -0.652104  10 C  s         
-    32      0.602732   6 C  py               37     -0.604374   8 H  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.563200D-01
-              MO Center= -4.6D-01,  5.5D-03,  3.6D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.796713   2 C  s                 6     -1.218781   1 C  s         
-     7     -1.097863   1 C  px               47      0.960127  10 C  py        
-    45     -0.888217  10 C  s                16     -0.717102   2 C  px        
-    30     -0.672277   6 C  s                 8     -0.486089   1 C  py        
-    52     -0.457209  12 H  s                46      0.447792  10 C  px        
-
- Vector   27  Occ=0.000000D+00  E= 3.387047D-01
-              MO Center=  3.5D-01,  8.7D-02,  2.9D-02, r^2= 4.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.810712   2 C  py               32     -1.339371   6 C  py        
-    45     -1.327079  10 C  s                47      1.328509  10 C  py        
-    16      1.264412   2 C  px               37      1.204067   8 H  s         
-     7      1.161684   1 C  px               35     -1.041400   7 H  s         
-     6      1.027103   1 C  s                31     -0.522775   6 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.088503D-01
-              MO Center=  1.0D+00, -4.8D-01,  2.5D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.935315   6 C  s                16      2.669784   2 C  px        
-    31      2.402644   6 C  px               15      2.283099   2 C  s         
-    17     -1.375135   2 C  py               32     -1.250305   6 C  py        
-     8      0.866749   1 C  py               46     -0.745943  10 C  px        
-    52      0.577590  12 H  s                 6      0.533447   1 C  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.492549D-01
-              MO Center= -5.6D-01,  2.7D-01, -1.0D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.612645   1 C  py               47     -0.549621  10 C  py        
-     4     -0.490406   1 C  py               46     -0.450952  10 C  px        
-    42      0.411303  10 C  px               23      0.353962   5 H  s         
-    27     -0.324482   6 C  px               51      0.325101  12 H  s         
-    15     -0.322362   2 C  s                 9     -0.316880   1 C  pz        
-
-
- center of mass
- --------------
- x =   0.01628395 y =   0.02604744 z =   0.10973257
-
- moments of inertia (a.u.)
- ------------------
-         194.786545649724         -14.949913729053          -7.680367705891
-         -14.949913729053         222.789214941210          44.685835104960
-          -7.680367705891          44.685835104960         365.893536507508
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.211043      0.127879      0.127879     -0.466801
-     1   0 1 0      0.007021     -0.515488     -0.515488      1.037998
-     1   0 0 1     -0.071836     -1.471921     -1.471921      2.872007
-
-     2   2 0 0    -19.199713    -73.310030    -73.310030    127.420347
-     2   1 1 0      0.423788     -5.163643     -5.163643     10.751074
-     2   1 0 1     -0.291969     -2.191797     -2.191797      4.091625
-     2   0 2 0    -19.489029    -64.626540    -64.626540    109.764051
-     2   0 1 1      0.252975     13.673295     13.673295    -27.093616
-     2   0 0 2    -21.155589    -20.623050    -20.623050     20.090511
-
-
- Parallel integral file used      23 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.427028  -1.293145   0.290702   -0.001887   0.003127  -0.006625
-   2 C       0.145352  -0.025069   0.375879   -0.003545   0.008934  -0.022964
-   3 H      -3.005953  -1.783324  -1.656728   -0.005317  -0.002664  -0.003121
-   4 H      -3.914394  -0.064798   1.052308   -0.002121   0.001244  -0.002495
-   5 H      -2.318413  -3.027677   1.383545    0.005309   0.005880  -0.002299
-   6 C       2.362136  -1.199204   0.580638    0.001483   0.001275  -0.020169
-   7 H       2.461325  -3.083358   1.315057   -0.005726   0.011963   0.004290
-   8 H       4.084166  -0.107917   0.285844   -0.000976   0.006342  -0.004137
-   9 H       0.356617   1.282503  -2.460604    0.022335  -0.069667   0.017177
-  10 C       0.151920   2.586991  -0.700035   -0.005964   0.014162   0.009322
-  11 H      -1.438838   3.774733   0.042158   -0.004574   0.013256   0.028755
-  12 H       1.914405   3.630403  -0.372677    0.000983   0.006148   0.002268
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   7 energy=       -156.312973
- string: running bead                     8
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    561.0
-   Time prior to 1st pass:    561.0
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215007
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.929D+05 #integrals = 8.834D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1146615
-
- Grid integrated density:      31.999966489057
- Requested integration accuracy:   0.10E-05
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3581249703 -2.77D+02  6.26D-04  6.43D-04   561.7
- Grid integrated density:      31.999966472878
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     2   -156.3582363153 -1.11D-04  1.89D-04  2.88D-05   562.0
- Grid integrated density:      31.999966480796
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     3   -156.3582358524  4.63D-07  9.05D-05  3.66D-05   562.3
- Grid integrated density:      31.999966474962
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     4   -156.3582404652 -4.61D-06  1.97D-05  1.33D-06   562.6
- Grid integrated density:      31.999966473086
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     5   -156.3582406216 -1.56D-07  5.69D-06  1.18D-07   562.9
- Grid integrated density:      31.999966473195
- Requested integration accuracy:   0.10E-05
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3582406378 -1.61D-08  1.14D-06  1.65D-09   563.2
- Grid integrated density:      31.999966473292
- Requested integration accuracy:   0.10E-05
- d= 0,ls=0.0,diis     7   -156.3582406380 -2.54D-10  4.79D-07  1.87D-10   563.5
-
-
-         Total DFT energy =     -156.358240638013
-      One electron energy =     -446.486967347154
-           Coulomb energy =      194.520323112079
-    Exchange-Corr. energy =      -24.603563229203
- Nuclear repulsion energy =      120.211966826265
-
- Numeric. integr. density =       31.999966473292
-
-     Total iterative time =      2.4s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009706D+01
-              MO Center=  1.2D+00, -6.1D-01,  3.6D-01, r^2= 3.0D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985238   6 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.107884D-01
-              MO Center=  5.3D-02,  7.9D-02,  3.2D-02, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.339803   2 C  s                45      0.253820  10 C  s         
-     6      0.217160   1 C  s                30      0.186033   6 C  s         
-    11      0.168766   2 C  s                10     -0.162675   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.920588D-01
-              MO Center= -7.4D-01, -1.1D-01,  6.5D-03, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.538936   1 C  s                45     -0.353520  10 C  s         
-     1     -0.176236   1 C  s                 2      0.166695   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.769986D-01
-              MO Center=  5.0D-01,  1.3D-01,  5.5D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.413150   6 C  s                45     -0.395089  10 C  s         
-    26      0.170340   6 C  s                25     -0.162760   6 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.162272D-01
-              MO Center=  3.4D-01, -8.2D-02,  1.3D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.477041   2 C  s                30     -0.279189   6 C  s         
-    45     -0.210719  10 C  s                 6     -0.186656   1 C  s         
-    27     -0.183914   6 C  px               43     -0.159312  10 C  py        
-     3      0.150129   1 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.539756D-01
-              MO Center=  1.8D-01,  6.9D-02,  8.1D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.208954   6 C  py               43     -0.165632  10 C  py        
-
- Vector   10  Occ=2.000000D+00  E=-4.444594D-01
-              MO Center=  1.7D-01, -7.8D-03,  9.3D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.188600   1 C  py               12     -0.189089   2 C  px        
-    27      0.181728   6 C  px               42     -0.179645  10 C  px        
-    51     -0.150638  12 H  s         
-
- Vector   11  Occ=2.000000D+00  E=-4.384105D-01
-              MO Center= -3.0D-01,  2.7D-01, -1.5D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.239644  10 C  pz               38     -0.171399   9 H  s         
-    48      0.167078  10 C  pz               39     -0.152464   9 H  s         
-     4      0.150012   1 C  py        
-
- Vector   12  Occ=2.000000D+00  E=-3.895110D-01
-              MO Center= -9.9D-01, -5.0D-02, -2.2D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.317479   1 C  pz                9      0.253204   1 C  pz        
-    19     -0.212336   3 H  s                20     -0.199441   3 H  s         
-    44     -0.176889  10 C  pz        
-
- Vector   13  Occ=2.000000D+00  E=-3.722928D-01
-              MO Center= -3.4D-01, -4.2D-01,  2.6D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4     -0.216679   1 C  py               27      0.210549   6 C  px        
-     3      0.198774   1 C  px               23      0.177524   5 H  s         
-     8     -0.176214   1 C  py               21     -0.165838   4 H  s         
-    22     -0.163741   4 H  s                24      0.163237   5 H  s         
-    36      0.155246   8 H  s                37      0.154427   8 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.562232D-01
-              MO Center=  2.4D-02,  7.7D-01, -1.1D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.281582  10 C  px               12     -0.238771   2 C  px        
-    46      0.232372  10 C  px               52      0.202496  12 H  s         
-    51      0.196248  12 H  s                 3      0.181675   1 C  px        
-    27      0.155951   6 C  px               50     -0.152856  11 H  s         
-
- Vector   15  Occ=2.000000D+00  E=-3.296302D-01
-              MO Center=  2.1D-01,  3.1D-02,  6.9D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.288977   2 C  py               43     -0.237379  10 C  py        
-    17      0.201519   2 C  py               47     -0.181200  10 C  py        
-    28     -0.172852   6 C  py               44      0.173293  10 C  pz        
-    35      0.171094   7 H  s                 4     -0.162107   1 C  py        
-    34      0.151382   7 H  s         
-
- Vector   16  Occ=2.000000D+00  E=-2.374617D-01
-              MO Center=  5.6D-01, -2.5D-01,  1.8D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.361380   6 C  pz               29      0.333569   6 C  pz        
-    18      0.317635   2 C  pz               14      0.300135   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.532965D-02
-              MO Center=  4.3D-01, -2.6D-01,  1.7D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.601236   6 C  pz               18      0.594493   2 C  pz        
-    20      0.406279   3 H  s                14      0.359038   2 C  pz        
-    39      0.334309   9 H  s                29     -0.311293   6 C  pz        
-    32     -0.200984   6 C  py               17      0.177128   2 C  py        
-     6     -0.161617   1 C  s                 9      0.157094   1 C  pz        
-
- Vector   18  Occ=0.000000D+00  E= 1.152294D-01
-              MO Center= -3.7D-01,  3.5D-01, -1.6D-01, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.207811  10 C  s                 6      1.196706   1 C  s         
-    22     -0.708898   4 H  s                39     -0.700117   9 H  s         
-    50     -0.674113  11 H  s                20     -0.586636   3 H  s         
-    30      0.587025   6 C  s                52     -0.579259  12 H  s         
-    24     -0.567764   5 H  s                37     -0.527667   8 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.538984D-01
-              MO Center=  7.8D-02,  4.5D-01, -4.7D-02, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.901986  12 H  s                24      0.802773   5 H  s         
-    46     -0.795232  10 C  px               50     -0.668171  11 H  s         
-    39     -0.664765   9 H  s                37      0.651438   8 H  s         
-    30     -0.506190   6 C  s                 8      0.477556   1 C  py        
-    22     -0.478887   4 H  s                31     -0.459386   6 C  px        
-
- Vector   20  Occ=0.000000D+00  E= 1.693784D-01
-              MO Center=  4.1D-01, -5.4D-01,  3.4D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.079023   7 H  s                37     -0.837624   8 H  s         
-    24      0.814528   5 H  s                32      0.765212   6 C  py        
-     8      0.689901   1 C  py               52     -0.454880  12 H  s         
-    50      0.422539  11 H  s                46      0.357313  10 C  px        
-    22     -0.348899   4 H  s                33     -0.312767   6 C  pz        
-
- Vector   21  Occ=0.000000D+00  E= 1.816040D-01
-              MO Center= -7.8D-01,  4.8D-01, -3.1D-01, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.509452   1 C  s                45     -1.478988  10 C  s         
-    22     -1.179303   4 H  s                39      1.120277   9 H  s         
-    52      0.720041  12 H  s                20     -0.535704   3 H  s         
-    48      0.502855  10 C  pz                7     -0.391709   1 C  px        
-    24     -0.317193   5 H  s                 8      0.249547   1 C  py        
-
- Vector   22  Occ=0.000000D+00  E= 1.825710D-01
-              MO Center= -3.0D-01, -1.9D-01, -1.8D-01, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.143031   1 C  s                20     -1.035590   3 H  s         
-    30     -0.955917   6 C  s                50      0.885634  11 H  s         
-    37      0.747305   8 H  s                24     -0.715512   5 H  s         
-    35      0.536861   7 H  s                 9     -0.502763   1 C  pz        
-    48     -0.481486  10 C  pz                8     -0.464676   1 C  py        
-
- Vector   23  Occ=0.000000D+00  E= 2.017250D-01
-              MO Center=  3.3D-01,  1.6D-02,  2.0D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.478890   6 C  s                45     -1.006224  10 C  s         
-    35     -0.929823   7 H  s                37     -0.791887   8 H  s         
-    52      0.766800  12 H  s                50      0.648925  11 H  s         
-     9     -0.636147   1 C  pz               20     -0.612146   3 H  s         
-    22      0.602988   4 H  s                48     -0.528348  10 C  pz        
-
- Vector   24  Occ=0.000000D+00  E= 2.092690D-01
-              MO Center= -9.2D-01,  3.5D-01, -3.7D-01, r^2= 4.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.126048   3 H  s                 9      0.978618   1 C  pz        
-    50      0.953087  11 H  s                39     -0.913294   9 H  s         
-    48     -0.798375  10 C  pz               22     -0.736081   4 H  s         
-    45     -0.533907  10 C  s                24     -0.492995   5 H  s         
-    52      0.443804  12 H  s                15      0.387557   2 C  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.341941D-01
-              MO Center=  5.6D-02, -7.1D-02,  2.8D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.024754   5 H  s                52     -0.911503  12 H  s         
-    35     -0.904274   7 H  s                46      0.819246  10 C  px        
-     8      0.767246   1 C  py               22     -0.733247   4 H  s         
-    50      0.711531  11 H  s                45      0.662522  10 C  s         
-    37      0.625776   8 H  s                32     -0.537688   6 C  py        
-
- Vector   26  Occ=0.000000D+00  E= 2.589147D-01
-              MO Center= -3.8D-01,  7.5D-02, -5.0D-02, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.842369   2 C  s                 6     -1.138550   1 C  s         
-     7     -1.053108   1 C  px               45     -1.039164  10 C  s         
-    47      1.028338  10 C  py               30     -0.729661   6 C  s         
-    16     -0.655902   2 C  px                8     -0.492071   1 C  py        
-    52     -0.417950  12 H  s                46      0.409897  10 C  px        
-
- Vector   27  Occ=0.000000D+00  E= 3.428770D-01
-              MO Center=  2.8D-01,  6.3D-02,  4.4D-02, r^2= 4.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.856072   2 C  py               32     -1.339944   6 C  py        
-    16      1.294070   2 C  px               47      1.261432  10 C  py        
-    45     -1.247606  10 C  s                 7      1.220341   1 C  px        
-    37      1.190798   8 H  s                 6      1.071113   1 C  s         
-    35     -1.063950   7 H  s                31     -0.558863   6 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.219777D-01
-              MO Center=  1.0D+00, -4.8D-01,  2.9D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.953900   6 C  s                16      2.704867   2 C  px        
-    31      2.482623   6 C  px               15      2.309429   2 C  s         
-    17     -1.391771   2 C  py               32     -1.266980   6 C  py        
-     8      0.900867   1 C  py               46     -0.770992  10 C  px        
-    52      0.609193  12 H  s                18      0.539030   2 C  pz        
-
- Vector   29  Occ=0.000000D+00  E= 6.518109D-01
-              MO Center= -5.1D-01,  2.5D-01, -7.8D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.606438   1 C  py               46     -0.515832  10 C  px        
-     4     -0.484054   1 C  py               47     -0.445926  10 C  py        
-    42      0.426213  10 C  px               23      0.365165   5 H  s         
-    51      0.344831  12 H  s                27     -0.337347   6 C  px        
-    15     -0.305578   2 C  s                43      0.291441  10 C  py        
-
-
- center of mass
- --------------
- x =   0.00219386 y =   0.04553536 z =   0.10500747
-
- moments of inertia (a.u.)
- ------------------
-         200.325372504973         -15.280844117377         -11.349296940172
-         -15.280844117377         224.808411884788          50.419225113344
-         -11.349296940172          50.419225113344         365.892528462101
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.171393      0.435650      0.435650     -1.042693
-     1   0 1 0      0.039407     -0.919349     -0.919349      1.878106
-     1   0 0 1     -0.124318     -1.352793     -1.352793      2.581267
-
-     2   2 0 0    -19.095921    -72.714996    -72.714996    126.334071
-     2   1 1 0      0.316810     -5.220185     -5.220185     10.757181
-     2   1 0 1     -0.144931     -3.261228     -3.261228      6.377525
-     2   0 2 0    -19.285283    -65.500565    -65.500565    111.715848
-     2   0 1 1     -0.181620     15.528383     15.528383    -31.238386
-     2   0 0 2    -20.815754    -21.777967    -21.777967     22.740180
-
-
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.415482  -1.310100   0.295938   -0.001239   0.001837  -0.003764
-   2 C       0.142420  -0.014558   0.338955   -0.001511   0.003088  -0.001895
-   3 H      -3.076896  -1.632448  -1.661898   -0.004729  -0.002039  -0.003351
-   4 H      -3.862841  -0.145329   1.217973   -0.001082   0.001350  -0.002072
-   5 H      -2.283682  -3.137191   1.234544    0.003357   0.003485  -0.001831
-   6 C       2.351862  -1.157702   0.673987   -0.000175   0.002403  -0.009909
-   7 H       2.459503  -3.087724   1.317968   -0.004221   0.005852   0.001427
-   8 H       4.086174  -0.094300   0.364316   -0.000753   0.004951  -0.004273
-   9 H      -0.077582   1.934933  -2.724707    0.010760  -0.030690   0.007926
-  10 C       0.118384   2.593233  -0.756973   -0.001323   0.003198   0.003725
-  11 H      -1.384051   3.776766   0.064205    0.001575   0.003464   0.013560
-  12 H       1.913580   3.598165  -0.542571   -0.000659   0.003100   0.000457
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   8 energy=       -156.358241
- string: running bead                     9
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    564.1
-   Time prior to 1st pass:    564.1
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215007
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.916D+05 #integrals = 8.811D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1146615
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3701422887 -2.76D+02  3.35D-04  2.28D-04   564.9
- d= 0,ls=0.0,diis     2   -156.3701852012 -4.29D-05  7.59D-05  3.61D-06   565.2
- d= 0,ls=0.0,diis     3   -156.3701854515 -2.50D-07  3.42D-05  3.21D-06   565.5
- d= 0,ls=0.0,diis     4   -156.3701858843 -4.33D-07  6.75D-06  6.11D-08   565.8
- d= 0,ls=0.0,diis     5   -156.3701858868 -2.47D-09  2.85D-06  4.94D-08   566.1
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3701858934 -6.62D-09  3.80D-07  1.25D-10   566.4
- d= 0,ls=0.0,diis     7   -156.3701858934 -2.11D-11  1.48D-07  2.18D-11   566.7
-
-
-         Total DFT energy =     -156.370185893450
-      One electron energy =     -445.456910254181
-           Coulomb energy =      194.000661749168
-    Exchange-Corr. energy =      -24.597342389787
- Nuclear repulsion energy =      119.683405001350
-
- Numeric. integr. density =       31.999988381159
-
-     Total iterative time =      2.5s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009979D+01
-              MO Center=  1.2D+00, -6.1D-01,  3.6D-01, r^2= 3.1D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985143   6 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.058459D-01
-              MO Center=  4.0D-02,  4.4D-02,  2.3D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.332760   2 C  s                45      0.246401  10 C  s         
-     6      0.230188   1 C  s                30      0.196109   6 C  s         
-    11      0.171232   2 C  s                10     -0.162394   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.906071D-01
-              MO Center= -6.7D-01,  7.4D-02, -7.2D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.508661   1 C  s                45     -0.408141  10 C  s         
-     1     -0.166382   1 C  s                 2      0.157320   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.784550D-01
-              MO Center=  4.2D-01,  3.5D-02,  6.0D-02, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.414558   6 C  s                45     -0.355433  10 C  s         
-     6     -0.213770   1 C  s                26      0.172155   6 C  s         
-    25     -0.163658   6 C  s                12      0.159024   2 C  px        
-
- Vector    8  Occ=2.000000D+00  E=-5.181343D-01
-              MO Center=  3.7D-01, -1.4D-01,  1.2D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.470104   2 C  s                30     -0.281039   6 C  s         
-    45     -0.196628  10 C  s                 6     -0.185788   1 C  s         
-    27     -0.184983   6 C  px               43     -0.154349  10 C  py        
-
- Vector    9  Occ=2.000000D+00  E=-4.518359D-01
-              MO Center=  3.9D-01, -1.9D-01,  1.6D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.247050   6 C  py                3     -0.171639   1 C  px        
-    34     -0.159719   7 H  s                32      0.156745   6 C  py        
-    13      0.153305   2 C  py        
-
- Vector   10  Occ=2.000000D+00  E=-4.436960D-01
-              MO Center=  1.0D-01, -2.3D-02,  7.0D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.209988   1 C  py               27      0.200553   6 C  px        
-    12     -0.184589   2 C  px               42     -0.176756  10 C  px        
-    23     -0.151745   5 H  s                 8      0.150230   1 C  py        
-
- Vector   11  Occ=2.000000D+00  E=-4.345306D-01
-              MO Center= -5.7D-01,  4.9D-01, -2.6D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.253274  10 C  pz                5      0.198244   1 C  pz        
-    48      0.184146  10 C  pz               38     -0.166066   9 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.867165D-01
-              MO Center= -9.5D-01,  2.3D-01, -2.5D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.293181   1 C  pz                9      0.234314   1 C  pz        
-    44     -0.224810  10 C  pz               19     -0.189481   3 H  s         
-    48     -0.180483  10 C  pz               20     -0.175305   3 H  s         
-    38      0.152636   9 H  s                21      0.151144   4 H  s         
-
- Vector   13  Occ=2.000000D+00  E=-3.702843D-01
-              MO Center= -3.7D-01, -4.3D-01,  2.0D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.227767   1 C  py               23     -0.196032   5 H  s         
-    27     -0.187732   6 C  px                8      0.184867   1 C  py        
-    24     -0.183866   5 H  s                 3     -0.177227   1 C  px        
-
- Vector   14  Occ=2.000000D+00  E=-3.607068D-01
-              MO Center=  1.0D-01,  7.1D-01, -1.6D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.276686  10 C  px               12     -0.237181   2 C  px        
-    46      0.230327  10 C  px               51      0.178988  12 H  s         
-    52      0.176885  12 H  s                 3      0.174790   1 C  px        
-    27      0.168175   6 C  px        
-
- Vector   15  Occ=2.000000D+00  E=-3.334923D-01
-              MO Center=  2.1D-01, -6.6D-02,  8.2D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.266883   2 C  py               43     -0.243560  10 C  py        
-    47     -0.187701  10 C  py               17      0.183946   2 C  py        
-     3     -0.173585   1 C  px                4     -0.166347   1 C  py        
-    28     -0.166775   6 C  py               35      0.163286   7 H  s         
-
- Vector   16  Occ=2.000000D+00  E=-2.409189D-01
-              MO Center=  5.4D-01, -2.5D-01,  1.7D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.360331   6 C  pz               29      0.332630   6 C  pz        
-    18      0.303497   2 C  pz               14      0.295685   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.676729D-02
-              MO Center=  4.5D-01, -2.3D-01,  1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.606224   6 C  pz               18      0.586209   2 C  pz        
-    14      0.356574   2 C  pz               20      0.337245   3 H  s         
-    29     -0.320752   6 C  pz               39      0.295675   9 H  s         
-    22     -0.210532   4 H  s                32     -0.209426   6 C  py        
-    50     -0.197966  11 H  s                17      0.196838   2 C  py        
-
- Vector   18  Occ=0.000000D+00  E= 1.181517D-01
-              MO Center= -3.2D-01,  2.3D-01, -1.0D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.244297   1 C  s                45      1.209638  10 C  s         
-    22     -0.665542   4 H  s                52     -0.656048  12 H  s         
-    24     -0.648624   5 H  s                30      0.646683   6 C  s         
-    39     -0.634582   9 H  s                50     -0.635694  11 H  s         
-    20     -0.622313   3 H  s                37     -0.543087   8 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.559410D-01
-              MO Center= -1.6D-01,  3.8D-01, -8.7D-02, r^2= 5.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.860283  12 H  s                46     -0.820134  10 C  px        
-    24      0.748570   5 H  s                50     -0.679977  11 H  s         
-    39     -0.648499   9 H  s                22     -0.627848   4 H  s         
-    37      0.575680   8 H  s                 8      0.527199   1 C  py        
-    20     -0.504226   3 H  s                 7     -0.466640   1 C  px        
-
- Vector   20  Occ=0.000000D+00  E= 1.678501D-01
-              MO Center=  4.6D-01, -4.8D-01,  2.9D-01, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.035462   7 H  s                37     -0.897616   8 H  s         
-    32      0.743801   6 C  py               24      0.697123   5 H  s         
-     8      0.652377   1 C  py               52     -0.451817  12 H  s         
-     6      0.415386   1 C  s                22     -0.409605   4 H  s         
-    50      0.390981  11 H  s                45     -0.387383  10 C  s         
-
- Vector   21  Occ=0.000000D+00  E= 1.831760D-01
-              MO Center= -8.2D-01,  2.8D-01, -2.3D-01, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.759264   1 C  s                45     -1.560965  10 C  s         
-    20     -0.836162   3 H  s                39      0.811620   9 H  s         
-    22     -0.797600   4 H  s                24     -0.790205   5 H  s         
-    50      0.716877  11 H  s                52      0.694837  12 H  s         
-     7     -0.286580   1 C  px               47     -0.275239  10 C  py        
-
- Vector   22  Occ=0.000000D+00  E= 1.896454D-01
-              MO Center=  1.1D-01,  5.1D-02, -2.0D-01, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.192844   6 C  s                39      0.850728   9 H  s         
-    37     -0.773994   8 H  s                35     -0.712771   7 H  s         
-    45     -0.664456  10 C  s                48      0.647653  10 C  pz        
-    20      0.643433   3 H  s                50     -0.609232  11 H  s         
-    22     -0.604614   4 H  s                52      0.512648  12 H  s         
-
- Vector   23  Occ=0.000000D+00  E= 1.993977D-01
-              MO Center= -2.7D-02, -8.5D-02,  1.9D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.349576   6 C  s                35     -0.832976   7 H  s         
-     9     -0.781008   1 C  pz               22      0.780673   4 H  s         
-    45     -0.727396  10 C  s                20     -0.721555   3 H  s         
-    37     -0.715188   8 H  s                50      0.635530  11 H  s         
-    52      0.585117  12 H  s                48     -0.569602  10 C  pz        
-
- Vector   24  Occ=0.000000D+00  E= 2.066238D-01
-              MO Center= -9.4D-01,  5.9D-01, -4.0D-01, r^2= 4.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    39     -1.029339   9 H  s                50      1.033680  11 H  s         
-    20      1.019817   3 H  s                48     -0.910613  10 C  pz        
-     9      0.865905   1 C  pz               22     -0.840492   4 H  s         
-    47     -0.381892  10 C  py               45     -0.276638  10 C  s         
-    52      0.257128  12 H  s                 5      0.225830   1 C  pz        
-
- Vector   25  Occ=0.000000D+00  E= 2.349565D-01
-              MO Center=  1.4D-01, -3.6D-02,  1.6D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.052804   5 H  s                52     -1.017329  12 H  s         
-    46      0.847796  10 C  px               35     -0.809529   7 H  s         
-     8      0.737669   1 C  py               37      0.691703   8 H  s         
-    22     -0.604195   4 H  s                50      0.566053  11 H  s         
-    45      0.557760  10 C  s                32     -0.516617   6 C  py        
-
- Vector   26  Occ=0.000000D+00  E= 2.538796D-01
-              MO Center= -3.5D-01,  1.3D-01, -8.0D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.848992   2 C  s                 6     -1.106073   1 C  s         
-    45     -1.062572  10 C  s                47      1.023159  10 C  py        
-     7     -0.990440   1 C  px               30     -0.734851   6 C  s         
-    16     -0.635394   2 C  px                8     -0.539410   1 C  py        
-    46      0.333267  10 C  px               31      0.312569   6 C  px        
-
- Vector   27  Occ=0.000000D+00  E= 3.448986D-01
-              MO Center=  2.2D-01,  1.3D-02,  4.8D-02, r^2= 4.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.916639   2 C  py               32     -1.302875   6 C  py        
-     7      1.269394   1 C  px               16      1.251431   2 C  px        
-    47      1.242033  10 C  py               45     -1.193697  10 C  s         
-    37      1.149579   8 H  s                 6      1.101682   1 C  s         
-    35     -1.089962   7 H  s                31     -0.637067   6 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.321766D-01
-              MO Center=  1.0D+00, -4.9D-01,  3.0D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.911260   6 C  s                16      2.683269   2 C  px        
-    31      2.505578   6 C  px               15      2.314918   2 C  s         
-    17     -1.390010   2 C  py               32     -1.270239   6 C  py        
-     8      0.912176   1 C  py               46     -0.792928  10 C  px        
-    18      0.673787   2 C  pz               52      0.639419  12 H  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.505910D-01
-              MO Center= -5.0D-01,  2.6D-01, -1.1D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.621822   1 C  py               46     -0.576876  10 C  px        
-     4     -0.490812   1 C  py               42      0.449992  10 C  px        
-    23      0.367148   5 H  s                47     -0.355313  10 C  py        
-    51      0.353433  12 H  s                27     -0.320560   6 C  px        
-    15     -0.292098   2 C  s                43      0.271193  10 C  py        
-
-
- center of mass
- --------------
- x =  -0.00134476 y =   0.04836661 z =   0.05410449
-
- moments of inertia (a.u.)
- ------------------
-         207.179332236851         -14.353017747719         -13.265862371076
-         -14.353017747719         225.216996781558          55.137727346327
-         -13.265862371076          55.137727346327         368.304801940472
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.169708      0.534751      0.534751     -1.239210
-     1   0 1 0      0.060835     -1.014651     -1.014651      2.090136
-     1   0 0 1     -0.095339     -0.607878     -0.607878      1.120416
-
-     2   2 0 0    -19.054426    -72.100647    -72.100647    125.146869
-     2   1 1 0      0.242238     -4.897555     -4.897555     10.037349
-     2   1 0 1      0.011354     -3.874601     -3.874601      7.760556
-     2   0 2 0    -19.199270    -67.047078    -67.047078    114.894886
-     2   0 1 1     -0.429611     17.077203     17.077203    -34.584017
-     2   0 0 2    -20.701442    -22.482400    -22.482400     24.263357
-
-
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.389672  -1.342036   0.278320   -0.000769   0.000869  -0.001551
-   2 C       0.155776  -0.024710   0.197711   -0.000611   0.001435   0.000909
-   3 H      -3.183713  -1.535021  -1.639228   -0.002446  -0.000997  -0.001777
-   4 H      -3.756507  -0.242365   1.386899   -0.000686   0.000825  -0.000854
-   5 H      -2.210364  -3.228830   1.095312    0.001366   0.001278  -0.000959
-   6 C       2.349661  -1.151307   0.688139   -0.000085   0.001296  -0.003979
-   7 H       2.436568  -3.086133   1.345784   -0.002300   0.002366   0.000181
-   8 H       4.113071  -0.124795   0.445538   -0.000382   0.002838  -0.002430
-   9 H      -0.457401   2.339236  -2.827363    0.004374  -0.013120   0.002208
-  10 C       0.081364   2.619692  -0.844325    0.000069   0.000213   0.002663
-  11 H      -1.290220   3.804176   0.170630    0.001307   0.001217   0.005386
-  12 H       1.926584   3.554030  -0.776226    0.000163   0.001782   0.000202
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   9 energy=       -156.370186
- string: sum0,sum0_old=   3.3423653055722438E-002   3.6804209771100452E-002                    1 T  0.10000000000000001                         4
-@zts     6 0.021046 0.367566   -156.3732432   -156.2222331   -156.3732427   -156.2222331   -156.3276132
- string: Path Energy #                    6
- string:                     1  -156.37324321769617     
- string:                     2  -156.37020503110739     
- string:                     3  -156.35836207133207     
- string:                     4  -156.31416972068246     
- string:                     5  -156.22327730716560     
- string:                     6  -156.22223305448500     
- string:                     7  -156.31297256597134     
- string:                     8  -156.35824063801292     
- string:                     9  -156.37018589344964     
- string:                    10  -156.37324274697954     
- string: iteration #                    7
- string: <g|s>=   2.3170770506542551E-002
- string: <s|s>=  0.67305788980278280     
- string: running bead                     2
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    567.3
-   Time prior to 1st pass:    567.3
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215007
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.916D+05 #integrals = 8.766D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1146615
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3706259919 -2.76D+02  2.32D-04  1.01D-04   567.9
- d= 0,ls=0.0,diis     2   -156.3706434905 -1.75D-05  4.87D-05  1.27D-06   568.2
- d= 0,ls=0.0,diis     3   -156.3706436074 -1.17D-07  2.01D-05  9.83D-07   568.5
- d= 0,ls=0.0,diis     4   -156.3706437440 -1.37D-07  1.79D-06  8.09D-09   568.8
- d= 0,ls=0.0,diis     5   -156.3706437451 -1.14D-09  4.92D-07  5.47D-10   569.1
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3706437451 -4.93D-11  2.56D-07  1.90D-10   569.4
- d= 0,ls=0.0,diis     7   -156.3706437452 -2.32D-11  1.63D-07  1.68D-11   569.7
-
-
-         Total DFT energy =     -156.370643745166
-      One electron energy =     -445.520896631999
-           Coulomb energy =      194.033358071145
-    Exchange-Corr. energy =      -24.599765856617
- Nuclear repulsion energy =      119.716660672305
-
- Numeric. integr. density =       31.999987884987
-
-     Total iterative time =      2.4s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009989D+01
-              MO Center=  5.9D-02,  1.5D+00,  2.0D-02, r^2= 3.1D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985127  10 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.059098D-01
-              MO Center=  3.0D-02,  5.1D-02,  2.1D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.332625   2 C  s                30      0.245528   6 C  s         
-     6      0.231626   1 C  s                45      0.195841  10 C  s         
-    11      0.171278   2 C  s                10     -0.162363   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.907314D-01
-              MO Center= -2.9D-01, -5.9D-01,  3.5D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.506870   1 C  s                30     -0.409918   6 C  s         
-     1     -0.165891   1 C  s                 2      0.156869   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.787392D-01
-              MO Center=  2.1D-01,  3.8D-01, -1.7D-04, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.414713  10 C  s                30     -0.354429   6 C  s         
-     6     -0.215503   1 C  s                13      0.197768   2 C  py        
-    41      0.172141  10 C  s                40     -0.163622  10 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.184745D-01
-              MO Center=  2.8D-02,  4.4D-01,  2.2D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.469727   2 C  s                45     -0.281446  10 C  s         
-    43     -0.209000  10 C  py               30     -0.194917   6 C  s         
-     6     -0.186488   1 C  s         
-
- Vector    9  Occ=2.000000D+00  E=-4.522692D-01
-              MO Center=  4.3D-03,  4.9D-01,  4.1D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.274119  10 C  px               12      0.204517   2 C  px        
-    28      0.176970   6 C  py               46      0.176804  10 C  px        
-     4     -0.160110   1 C  py               49     -0.159321  11 H  s         
-    16      0.150793   2 C  px        
-
- Vector   10  Occ=2.000000D+00  E=-4.439137D-01
-              MO Center= -8.5D-03,  1.4D-01,  4.4D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.228401   2 C  py               43     -0.215322  10 C  py        
-    27      0.207093   6 C  px                3     -0.184229   1 C  px        
-    17      0.154613   2 C  py               21      0.152878   4 H  s         
-
- Vector   11  Occ=2.000000D+00  E=-4.338924D-01
-              MO Center=  1.1D-01, -7.5D-01, -5.2D-02, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.266970   6 C  pz                5      0.226781   1 C  pz        
-    33      0.195081   6 C  pz                9      0.165847   1 C  pz        
-    38     -0.163193   9 H  s                14      0.156519   2 C  pz        
-
- Vector   12  Occ=2.000000D+00  E=-3.861117D-01
-              MO Center= -2.5D-01, -9.4D-01, -6.6D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.299002   1 C  pz               29     -0.253801   6 C  pz        
-     9      0.239016   1 C  pz               33     -0.204438   6 C  pz        
-    19     -0.188046   3 H  s                20     -0.173754   3 H  s         
-    38      0.155847   9 H  s         
-
- Vector   13  Occ=2.000000D+00  E=-3.703611D-01
-              MO Center= -5.7D-01, -1.6D-02,  1.3D-01, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.277707   1 C  py                8      0.219860   1 C  py        
-    21      0.194846   4 H  s                42      0.191912  10 C  px        
-    22      0.182539   4 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.617990D-01
-              MO Center=  6.3D-01, -2.4D-01,  4.1D-03, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.280636   6 C  py               13     -0.250590   2 C  py        
-    32      0.227181   6 C  py               43      0.225605  10 C  py        
-    36      0.175397   8 H  s                37      0.171969   8 H  s         
-    17     -0.157650   2 C  py        
-
- Vector   15  Occ=2.000000D+00  E=-3.337035D-01
-              MO Center=  1.4D-02,  2.6D-01,  2.8D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.294208   2 C  px                3     -0.236228   1 C  px        
-    27     -0.228444   6 C  px               16      0.203686   2 C  px        
-     7     -0.190781   1 C  px               42     -0.180914  10 C  px        
-    31     -0.179251   6 C  px               50      0.160988  11 H  s         
-    46     -0.154065  10 C  px        
-
- Vector   16  Occ=2.000000D+00  E=-2.409848D-01
-              MO Center=  2.4D-02,  6.5D-01,  2.6D-02, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.376204  10 C  pz               44      0.348324  10 C  pz        
-    18      0.313732   2 C  pz               14      0.309405   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.650223D-02
-              MO Center= -5.0D-03,  5.6D-01,  2.5D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.637454  10 C  pz               18      0.619946   2 C  pz        
-    14      0.374564   2 C  pz               44     -0.339243  10 C  pz        
-    20      0.337013   3 H  s                39      0.299521   9 H  s         
-    24     -0.209394   5 H  s                35     -0.197885   7 H  s         
-
- Vector   18  Occ=0.000000D+00  E= 1.184627D-01
-              MO Center=  1.4D-02, -3.7D-01, -1.3D-03, r^2= 6.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.248010   1 C  s                30      1.206478   6 C  s         
-    24     -0.667290   5 H  s                37     -0.662310   8 H  s         
-    22     -0.654178   4 H  s                45      0.649629  10 C  s         
-    35     -0.634338   7 H  s                39     -0.625587   9 H  s         
-    20     -0.619668   3 H  s                52     -0.547563  12 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.566630D-01
-              MO Center=  2.3D-01, -3.2D-01,  3.1D-02, r^2= 5.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.859961   8 H  s                22      0.733724   4 H  s         
-    32     -0.725733   6 C  py                8     -0.715385   1 C  py        
-    35     -0.689069   7 H  s                24     -0.645042   5 H  s         
-    39     -0.638823   9 H  s                52      0.585875  12 H  s         
-    20     -0.521678   3 H  s                47     -0.458983  10 C  py        
-
- Vector   20  Occ=0.000000D+00  E= 1.680776D-01
-              MO Center= -2.4D-01,  7.2D-01,  8.7D-02, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.042868  11 H  s                52     -0.894084  12 H  s         
-    46      0.836861  10 C  px               22      0.696347   4 H  s         
-     7      0.650021   1 C  px               31      0.487820   6 C  px        
-    37     -0.441893   8 H  s                 6      0.422435   1 C  s         
-    24     -0.418455   5 H  s                30     -0.402984   6 C  s         
-
- Vector   21  Occ=0.000000D+00  E= 1.836737D-01
-              MO Center= -1.8D-01, -8.4D-01, -5.5D-02, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.758383   1 C  s                30     -1.570266   6 C  s         
-    20     -0.840856   3 H  s                22     -0.816637   4 H  s         
-    39      0.812018   9 H  s                24     -0.764469   5 H  s         
-    35      0.731420   7 H  s                37      0.687736   8 H  s         
-    16      0.298894   2 C  px                7     -0.283410   1 C  px        
-
- Vector   22  Occ=0.000000D+00  E= 1.896320D-01
-              MO Center=  1.0D-01,  7.5D-02, -2.0D-01, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.207003  10 C  s                39      0.851418   9 H  s         
-    52     -0.768737  12 H  s                50     -0.735650  11 H  s         
-    33      0.728094   6 C  pz               30     -0.701248   6 C  s         
-    20      0.633119   3 H  s                 9      0.613946   1 C  pz        
-    24     -0.614489   5 H  s                35     -0.575265   7 H  s         
-
- Vector   23  Occ=0.000000D+00  E= 2.000791D-01
-              MO Center= -1.6D-01,  7.0D-02,  1.5D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.337107  10 C  s                50     -0.820738  11 H  s         
-     9     -0.815110   1 C  pz               24      0.785931   5 H  s         
-    20     -0.746404   3 H  s                30     -0.704670   6 C  s         
-    52     -0.706008  12 H  s                35      0.630450   7 H  s         
-    33     -0.592765   6 C  pz               37      0.571227   8 H  s         
-
- Vector   24  Occ=0.000000D+00  E= 2.065627D-01
-              MO Center=  8.1D-02, -1.1D+00, -1.0D-01, r^2= 4.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.046783   7 H  s                39     -1.038686   9 H  s         
-    20      0.996549   3 H  s                33     -0.994092   6 C  pz        
-     9      0.884533   1 C  pz               24     -0.842547   5 H  s         
-    30     -0.275005   6 C  s                37      0.257061   8 H  s         
-    29     -0.252121   6 C  pz                5      0.228437   1 C  pz        
-
- Vector   25  Occ=0.000000D+00  E= 2.354193D-01
-              MO Center=  2.8D-02,  2.0D-01,  1.1D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.042295   4 H  s                37     -1.030620   8 H  s         
-    32      0.909257   6 C  py                8     -0.819361   1 C  py        
-    50     -0.798268  11 H  s                52      0.703452  12 H  s         
-    46     -0.635130  10 C  px               24     -0.605238   5 H  s         
-    35      0.572438   7 H  s                30      0.539744   6 C  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.541754D-01
-              MO Center= -8.5D-02, -3.4D-01, -9.5D-04, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.857620   2 C  s                 6     -1.122107   1 C  s         
-    30     -1.061404   6 C  s                31      1.063972   6 C  px        
-     7     -0.976915   1 C  px               45     -0.730606  10 C  s         
-    17     -0.702297   2 C  py                8     -0.568338   1 C  py        
-    47      0.373837  10 C  py               37     -0.299068   8 H  s         
-
- Vector   27  Occ=0.000000D+00  E= 3.454415D-01
-              MO Center=  9.1D-02,  2.2D-01,  1.1D-02, r^2= 4.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.346406   2 C  px               46     -1.483065  10 C  px        
-    30     -1.183213   6 C  s                52      1.148334  12 H  s         
-     6      1.103842   1 C  s                50     -1.087677  11 H  s         
-    32     -0.976830   6 C  py               31      0.959239   6 C  px        
-     7      0.940529   1 C  px                8      0.932396   1 C  py        
-
- Vector   28  Occ=0.000000D+00  E= 4.319744D-01
-              MO Center=  5.1D-02,  1.2D+00,  2.0D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.098656   2 C  py               45     -2.913692  10 C  s         
-    47      2.853421  10 C  py               15      2.312190   2 C  s         
-    31     -0.880736   6 C  px                7      0.866467   1 C  px        
-    37      0.638732   8 H  s                22      0.602883   4 H  s         
-     6      0.482816   1 C  s                30      0.421682   6 C  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.508384D-01
-              MO Center= -4.7D-02, -5.3D-01,  2.4D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.595387   6 C  px                8      0.505537   1 C  py        
-     7     -0.463750   1 C  px               27     -0.466004   6 C  px        
-     3      0.411184   1 C  px               21     -0.368151   4 H  s         
-    36     -0.353803   8 H  s                43      0.351605  10 C  py        
-     4     -0.320823   1 C  py               32      0.313589   6 C  py        
-
-
- center of mass
- --------------
- x =  -0.00779181 y =   0.05247006 z =   0.05098414
-
- moments of inertia (a.u.)
- ------------------
-         199.712534825453          -4.204759815662          18.032152217269
-          -4.204759815662         213.744371270388          -0.393715231479
-          18.032152217269          -0.393715231479         386.895671628880
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.022937      0.147231      0.147231     -0.317400
-     1   0 1 0     -0.197323     -0.221930     -0.221930      0.246538
-     1   0 0 1     -0.058075     -0.694604     -0.694604      1.331134
-
-     2   2 0 0    -18.874394    -75.162166    -75.162166    131.449938
-     2   1 1 0      0.094316     -1.296555     -1.296555      2.687427
-     2   1 0 1     -0.140464      5.662532      5.662532    -11.465527
-     2   0 2 0    -19.266900    -69.660881    -69.660881    120.054862
-     2   0 1 1     -0.129207     -0.114658     -0.114658      0.100109
-     2   0 0 2    -20.814933    -16.683000    -16.683000     12.551067
-
-
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.448624  -1.239764   0.262123    0.000765  -0.001267  -0.001032
-   2 C      -0.008577   0.256174   0.150318    0.000429  -0.000461   0.001933
-   3 H      -2.756306  -2.273295  -1.519832   -0.001467  -0.001722  -0.001154
-   4 H      -4.060062   0.010661   0.571810    0.002193   0.000258  -0.000855
-   5 H      -2.378971  -2.659721   1.772738    0.000499  -0.001158  -0.000867
-   6 C       2.326509  -1.329511  -0.194588   -0.000498   0.001146   0.002221
-   7 H       2.472772  -2.808660   1.252759    0.000870   0.001693   0.003612
-   8 H       4.060351  -0.204159  -0.158416    0.000818  -0.000837   0.000583
-   9 H       2.102895  -2.159390  -2.079948   -0.007941   0.009068  -0.000660
-  10 C       0.111047   2.765497   0.036933    0.001247  -0.001334  -0.002633
-  11 H      -1.566006   3.929199   0.164764    0.000833  -0.002824   0.000541
-  12 H       1.925795   3.697521  -0.201457    0.002251  -0.002562  -0.001690
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   2 energy=       -156.370644
- string: running bead                     3
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    570.4
-   Time prior to 1st pass:    570.4
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215007
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.932D+05 #integrals = 8.790D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1146615
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3603325085 -2.77D+02  4.93D-04  4.22D-04   571.1
- d= 0,ls=0.0,diis     2   -156.3604056716 -7.32D-05  1.43D-04  1.52D-05   571.4
- d= 0,ls=0.0,diis     3   -156.3604053113  3.60D-07  6.89D-05  2.06D-05   571.7
- d= 0,ls=0.0,diis     4   -156.3604079157 -2.60D-06  1.57D-05  8.19D-07   572.0
- d= 0,ls=0.0,diis     5   -156.3604080116 -9.59D-08  4.53D-06  8.20D-08   572.3
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3604080226 -1.10D-08  8.69D-07  8.95D-10   572.6
- d= 0,ls=0.0,diis     7   -156.3604080227 -1.40D-10  3.53D-07  1.02D-10   572.8
-
-
-         Total DFT energy =     -156.360408022700
-      One electron energy =     -446.466268012138
-           Coulomb energy =      194.511016675642
-    Exchange-Corr. energy =      -24.605655417790
- Nuclear repulsion energy =      120.200498731586
-
- Numeric. integr. density =       31.999973467625
-
-     Total iterative time =      2.5s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009759D+01
-              MO Center=  5.9D-02,  1.5D+00,  1.6D-02, r^2= 3.1D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985208  10 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.102981D-01
-              MO Center=  6.3D-02,  4.9D-02,  3.9D-02, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.339020   2 C  s                30      0.252852   6 C  s         
-     6      0.219409   1 C  s                45      0.186559  10 C  s         
-    11      0.168929   2 C  s                10     -0.162540   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.919482D-01
-              MO Center= -4.9D-01, -5.4D-01,  7.6D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.536925   1 C  s                30     -0.356128   6 C  s         
-     1     -0.175710   1 C  s                 2      0.166230   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.773194D-01
-              MO Center=  3.4D-01,  3.9D-01,  7.4D-03, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.412785  10 C  s                30      0.395782   6 C  s         
-    13     -0.196085   2 C  py               41     -0.170029  10 C  s         
-    40      0.162405  10 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.165431D-01
-              MO Center=  5.7D-02,  4.0D-01,  4.6D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.477026   2 C  s                45     -0.280881  10 C  s         
-    30     -0.207025   6 C  s                43     -0.202520  10 C  py        
-     6     -0.187193   1 C  s                27     -0.153722   6 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.535407D-01
-              MO Center=  7.2D-02,  2.8D-01,  6.8D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.250284  10 C  px               12      0.185342   2 C  px        
-    28      0.170046   6 C  py               46      0.160277  10 C  px        
-
- Vector   10  Occ=2.000000D+00  E=-4.445054D-01
-              MO Center=  3.8D-02,  1.7D-01,  6.4D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.218880   2 C  py               43     -0.216111  10 C  py        
-    27      0.203237   6 C  px                3     -0.178159   1 C  px        
-    36      0.151697   8 H  s         
-
- Vector   11  Occ=2.000000D+00  E=-4.379212D-01
-              MO Center=  1.0D-01, -4.8D-01, -5.2D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.254133   6 C  pz                5      0.184720   1 C  pz        
-    33      0.180681   6 C  pz               38     -0.176144   9 H  s         
-    39     -0.156324   9 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.886949D-01
-              MO Center= -5.1D-01, -8.3D-01, -1.0D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.313819   1 C  pz                9      0.250441   1 C  pz        
-    29     -0.213918   6 C  pz               19     -0.211103   3 H  s         
-    20     -0.198297   3 H  s                33     -0.174098   6 C  pz        
-
- Vector   13  Occ=2.000000D+00  E=-3.722736D-01
-              MO Center= -5.7D-01,  7.0D-03,  1.9D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.285565   1 C  py                8      0.225106   1 C  py        
-    42      0.197459  10 C  px               21      0.176045   4 H  s         
-    23     -0.167522   5 H  s                24     -0.165174   5 H  s         
-    22      0.161821   4 H  s                51      0.155373  12 H  s         
-    52      0.154313  12 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.577423D-01
-              MO Center=  6.7D-01, -3.3D-01,  6.6D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.262958   6 C  py               13     -0.224423   2 C  py        
-    32      0.212963   6 C  py               37      0.197773   8 H  s         
-    43      0.195543  10 C  py               36      0.194057   8 H  s         
-     3      0.170605   1 C  px               35     -0.154985   7 H  s         
-
- Vector   15  Occ=2.000000D+00  E=-3.303179D-01
-              MO Center=  7.3D-02,  2.2D-01,  4.4D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.288846   2 C  px                3     -0.214420   1 C  px        
-    27     -0.213151   6 C  px               16      0.204077   2 C  px        
-     7     -0.177367   1 C  px               28      0.171658   6 C  py        
-    42     -0.169279  10 C  px               50      0.168628  11 H  s         
-    31     -0.165501   6 C  px        
-
- Vector   16  Occ=2.000000D+00  E=-2.379257D-01
-              MO Center=  3.1D-02,  6.7D-01,  3.8D-02, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.372888  10 C  pz               44      0.346140  10 C  pz        
-    18      0.318385   2 C  pz               14      0.307438   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.478917D-02
-              MO Center= -3.9D-02,  5.6D-01,  3.6D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.623496   2 C  pz               48     -0.625453  10 C  pz        
-    20      0.404769   3 H  s                14      0.372788   2 C  pz        
-    39      0.338072   9 H  s                44     -0.329061  10 C  pz        
-     6     -0.159672   1 C  s         
-
- Vector   18  Occ=0.000000D+00  E= 1.161750D-01
-              MO Center=  7.4D-02, -4.5D-01, -4.5D-03, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.219333   1 C  s                30      1.194102   6 C  s         
-    24     -0.715001   5 H  s                39     -0.668124   9 H  s         
-    35     -0.664415   7 H  s                37     -0.599686   8 H  s         
-    45      0.599249  10 C  s                22     -0.590979   4 H  s         
-    20     -0.586663   3 H  s                52     -0.544160  12 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.556310D-01
-              MO Center=  4.1D-01, -1.7D-01,  6.4D-02, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.903990   8 H  s                22      0.761726   4 H  s         
-    32     -0.700806   6 C  py               35     -0.691578   7 H  s         
-    52      0.665899  12 H  s                 8     -0.652372   1 C  py        
-    39     -0.643069   9 H  s                24     -0.547687   5 H  s         
-    45     -0.507481  10 C  s                31     -0.471316   6 C  px        
-
- Vector   20  Occ=0.000000D+00  E= 1.696614D-01
-              MO Center= -3.5D-01,  7.2D-01,  1.3D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.094458  11 H  s                46      0.826658  10 C  px        
-    52     -0.825293  12 H  s                22      0.810584   4 H  s         
-     7      0.711440   1 C  px               31      0.436860   6 C  px        
-    37     -0.425522   8 H  s                35      0.409495   7 H  s         
-    24     -0.379706   5 H  s                16      0.337078   2 C  px        
-
- Vector   21  Occ=0.000000D+00  E= 1.822677D-01
-              MO Center=  3.5D-02, -1.4D-01, -2.1D-01, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.979491  10 C  s                39      0.890564   9 H  s         
-    33      0.759158   6 C  pz               52     -0.735240  12 H  s         
-    20      0.712439   3 H  s                35     -0.666626   7 H  s         
-    24     -0.659210   5 H  s                 9      0.637533   1 C  pz        
-    30     -0.580828   6 C  s                50     -0.565236  11 H  s         
-
- Vector   22  Occ=0.000000D+00  E= 1.827168D-01
-              MO Center= -2.9D-01, -8.9D-01, -8.7D-02, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.839968   1 C  s                30     -1.444955   6 C  s         
-    24     -0.928173   5 H  s                20     -0.903056   3 H  s         
-    39      0.860723   9 H  s                22     -0.650871   4 H  s         
-    37      0.612619   8 H  s                35      0.588352   7 H  s         
-    16      0.295536   2 C  px                8     -0.270085   1 C  py        
-
- Vector   23  Occ=0.000000D+00  E= 2.024613D-01
-              MO Center=  5.7D-02,  2.9D-01,  1.3D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.447042  10 C  s                30     -0.950697   6 C  s         
-    50     -0.911034  11 H  s                52     -0.762649  12 H  s         
-    37      0.734051   8 H  s                 9     -0.710186   1 C  pz        
-    20     -0.668266   3 H  s                35      0.635925   7 H  s         
-    24      0.631063   5 H  s                33     -0.561826   6 C  pz        
-
- Vector   24  Occ=0.000000D+00  E= 2.091002D-01
-              MO Center= -7.8D-02, -1.0D+00, -1.5D-01, r^2= 4.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.093567   3 H  s                35      0.975257   7 H  s         
-     9      0.940183   1 C  pz               39     -0.944190   9 H  s         
-    33     -0.903872   6 C  pz               24     -0.725072   5 H  s         
-    30     -0.525904   6 C  s                22     -0.468269   4 H  s         
-    37      0.451728   8 H  s                15      0.369371   2 C  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.343111D-01
-              MO Center= -5.1D-02,  1.6D-01,  2.3D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.011243   4 H  s                37     -0.931879   8 H  s         
-    32      0.920188   6 C  py               50     -0.885840  11 H  s         
-     8     -0.801237   1 C  py               24     -0.738683   5 H  s         
-    35      0.721510   7 H  s                46     -0.646793  10 C  px        
-    30      0.637152   6 C  s                52      0.637814  12 H  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.591296D-01
-              MO Center= -1.4D-01, -3.3D-01,  1.6D-02, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.849178   2 C  s                 6     -1.148105   1 C  s         
-    31      1.101611   6 C  px               30     -1.041039   6 C  s         
-     7     -0.950803   1 C  px               45     -0.733542  10 C  s         
-    17     -0.693883   2 C  py                8     -0.668190   1 C  py        
-    37     -0.418564   8 H  s                47      0.388314  10 C  py        
-
- Vector   27  Occ=0.000000D+00  E= 3.436939D-01
-              MO Center=  1.6D-01,  2.4D-01,  1.4D-02, r^2= 4.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.311589   2 C  px               46     -1.472220  10 C  px        
-    30     -1.226435   6 C  s                52      1.188368  12 H  s         
-     6      1.066552   1 C  s                50     -1.059949  11 H  s         
-    31      1.007907   6 C  px               32     -0.926631   6 C  py        
-     8      0.920436   1 C  py                7      0.882153   1 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.214465D-01
-              MO Center=  5.5D-02,  1.2D+00,  2.3D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.085495   2 C  py               45     -2.956137  10 C  s         
-    47      2.781182  10 C  py               15      2.302032   2 C  s         
-     7      0.867628   1 C  px               31     -0.838710   6 C  px        
-    37      0.606029   8 H  s                22      0.537432   4 H  s         
-     6      0.531288   1 C  s                30      0.379666   6 C  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.523446D-01
-              MO Center= -7.1D-02, -5.2D-01,  5.4D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.630109   6 C  px                8      0.571199   1 C  py        
-    27     -0.463665   6 C  px                7     -0.403920   1 C  px        
-     3      0.389242   1 C  px               21     -0.366381   4 H  s         
-    43      0.359107  10 C  py               36     -0.344729   8 H  s         
-     4     -0.335396   1 C  py               15      0.292135   2 C  s         
-
-
- center of mass
- --------------
- x =  -0.01561667 y =   0.06762849 z =   0.10185119
-
- moments of inertia (a.u.)
- ------------------
-         197.741309911998          -8.654030202886          16.256891081523
-          -8.654030202886         211.418939843683           2.723213169391
-          16.256891081523           2.723213169391         382.181774193916
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.036907      0.279543      0.279543     -0.595994
-     1   0 1 0     -0.195875     -0.499573     -0.499573      0.803271
-     1   0 0 1     -0.098341     -1.415189     -1.415189      2.732037
-
-     2   2 0 0    -18.906475    -74.285166    -74.285166    129.663857
-     2   1 1 0      0.201348     -2.746202     -2.746202      5.693751
-     2   1 0 1     -0.042408      5.126677      5.126677    -10.295761
-     2   0 2 0    -19.485727    -68.927039    -68.927039    118.368350
-     2   0 1 1     -0.336585      0.826711      0.826711     -1.990007
-     2   0 0 2    -20.780368    -16.810775    -16.810775     12.841182
-
-
- Parallel integral file used      23 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.439338  -1.273529   0.293199    0.001566  -0.002582  -0.002767
-   2 C      -0.027225   0.273892   0.296405    0.001392  -0.002054   0.000825
-   3 H      -2.781235  -2.137050  -1.579859   -0.003326  -0.003677  -0.002807
-   4 H      -4.043206  -0.065162   0.744031    0.005004   0.000811  -0.001449
-   5 H      -2.329153  -2.842616   1.645318    0.000957  -0.002319  -0.001701
-   6 C       2.309963  -1.266166  -0.122416    0.000663  -0.000563   0.003672
-   7 H       2.411432  -2.916373   1.135485    0.001682   0.002602   0.010785
-   8 H       4.059836  -0.186256   0.083529    0.001500  -0.002042   0.000941
-   9 H       1.961440  -1.634701  -2.135961   -0.018900   0.022791   0.000477
-  10 C       0.110430   2.766701   0.029470    0.002850  -0.003207  -0.007354
-  11 H      -1.550534   3.944563   0.127292    0.002144  -0.005482   0.002471
-  12 H       1.952447   3.635476  -0.267745    0.004466  -0.004277  -0.003094
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   3 energy=       -156.360408
- string: running bead                     4
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    573.5
-   Time prior to 1st pass:    573.5
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215007
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.946D+05 #integrals = 8.821D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1146615
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3188189179 -2.77D+02  8.04D-04  1.10D-03   574.1
- d= 0,ls=0.0,diis     2   -156.3190204585 -2.02D-04  3.69D-04  1.83D-04   574.5
- d= 0,ls=0.0,diis     3   -156.3190281477 -7.69D-06  1.74D-04  1.31D-04   574.7
- d= 0,ls=0.0,diis     4   -156.3190444380 -1.63D-05  4.17D-05  6.41D-06   575.0
- d= 0,ls=0.0,diis     5   -156.3190452204 -7.82D-07  1.26D-05  4.81D-07   575.3
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3190452870 -6.66D-08  2.42D-06  8.76D-09   575.6
- d= 0,ls=0.0,diis     7   -156.3190452883 -1.30D-09  9.67D-07  7.41D-10   575.9
-
-
-         Total DFT energy =     -156.319045288281
-      One electron energy =     -447.191034590377
-           Coulomb energy =      194.845356420656
-    Exchange-Corr. energy =      -24.587592147808
- Nuclear repulsion energy =      120.614225029248
-
- Numeric. integr. density =       32.000027485371
-
-     Total iterative time =      2.4s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009303D+01
-              MO Center=  5.1D-02,  1.5D+00, -3.1D-02, r^2= 2.9D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985408  10 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.223604D-01
-              MO Center=  1.1D-01,  4.7D-02,  1.0D-02, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.368349   2 C  s                30      0.253711   6 C  s         
-     6      0.192478   1 C  s                10     -0.164232   2 C  s         
-    11      0.163517   2 C  s                45      0.162770  10 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.960755D-01
-              MO Center= -6.6D-01, -5.0D-01,  9.7D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.560385   1 C  s                30     -0.296712   6 C  s         
-     1     -0.183183   1 C  s                 2      0.173204   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.739585D-01
-              MO Center=  3.6D-01,  4.7D-01,  1.7D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.421249  10 C  s                30      0.401018   6 C  s         
-    13     -0.198867   2 C  py               41     -0.170583  10 C  s         
-    40      0.164046  10 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.175050D-01
-              MO Center=  2.4D-01,  2.4D-01,  7.6D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.475441   2 C  s                45     -0.277337  10 C  s         
-    30     -0.252845   6 C  s                 6     -0.182724   1 C  s         
-    43     -0.181972  10 C  py               27     -0.167250   6 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.670409D-01
-              MO Center=  2.4D-01, -2.1D-01, -9.5D-04, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.185249   6 C  pz               42     -0.169770  10 C  px        
-    34      0.152289   7 H  s         
-
- Vector   10  Occ=2.000000D+00  E=-4.450230D-01
-              MO Center= -4.3D-02,  2.6D-01,  1.1D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.229107  10 C  py               13      0.222256   2 C  py        
-     3     -0.187422   1 C  px               27      0.181479   6 C  px        
-    45     -0.168983  10 C  s                17      0.164937   2 C  py        
-
- Vector   11  Occ=2.000000D+00  E=-4.333055D-01
-              MO Center= -2.2D-01,  8.8D-02,  2.0D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.215573  10 C  px                5      0.171165   1 C  pz        
-    29      0.159893   6 C  pz               23      0.151750   5 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.936950D-01
-              MO Center= -7.3D-01, -5.7D-01, -9.7D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.300568   1 C  pz                9      0.240360   1 C  pz        
-    19     -0.213291   3 H  s                20     -0.200595   3 H  s         
-    29     -0.162371   6 C  pz        
-
- Vector   13  Occ=2.000000D+00  E=-3.738931D-01
-              MO Center= -4.0D-01,  9.6D-02,  1.8D-01, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.269964   1 C  py               42      0.222904  10 C  px        
-     8      0.212824   1 C  py               23     -0.185827   5 H  s         
-    24     -0.182744   5 H  s                51      0.171753  12 H  s         
-    52      0.168368  12 H  s                46      0.161256  10 C  px        
-
- Vector   14  Occ=2.000000D+00  E=-3.531979D-01
-              MO Center=  5.0D-01, -3.7D-01,  1.3D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.229711   1 C  px               37      0.212442   8 H  s         
-    28      0.211366   6 C  py               36      0.196741   8 H  s         
-    13     -0.181179   2 C  py               27      0.180967   6 C  px        
-     7      0.176535   1 C  px               32      0.171304   6 C  py        
-    35     -0.154642   7 H  s         
-
- Vector   15  Occ=2.000000D+00  E=-3.223177D-01
-              MO Center=  2.4D-01,  3.2D-02,  1.8D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.260241   2 C  px               28      0.205642   6 C  py        
-    16      0.199925   2 C  px               27     -0.176454   6 C  px        
-    32      0.160665   6 C  py                3     -0.154206   1 C  px        
-    29      0.152496   6 C  pz               50      0.152974  11 H  s         
-
- Vector   16  Occ=2.000000D+00  E=-2.245281D-01
-              MO Center=  1.3D-01,  6.5D-01, -3.2D-02, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.376157  10 C  pz               44      0.342540  10 C  pz        
-    18      0.314181   2 C  pz               14      0.280161   2 C  pz        
-    33     -0.174791   6 C  pz               29     -0.170309   6 C  pz        
-    39      0.154364   9 H  s         
-
- Vector   17  Occ=0.000000D+00  E= 3.177419D-02
-              MO Center= -8.3D-02,  5.5D-01, -1.5D-03, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.663830   2 C  pz               48     -0.599896  10 C  pz        
-    20      0.447689   3 H  s                14      0.377338   2 C  pz        
-    39      0.357616   9 H  s                44     -0.309023  10 C  pz        
-     6     -0.202566   1 C  s                 9      0.163007   1 C  pz        
-    37     -0.155128   8 H  s         
-
- Vector   18  Occ=0.000000D+00  E= 1.016284D-01
-              MO Center=  4.6D-01, -6.8D-01, -2.0D-01, r^2= 4.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.211067   6 C  s                39     -0.942587   9 H  s         
-     6      0.883164   1 C  s                35     -0.734980   7 H  s         
-    24     -0.623212   5 H  s                20     -0.469954   3 H  s         
-    45      0.420575  10 C  s                15      0.383318   2 C  s         
-    52     -0.382905  12 H  s                37     -0.352016   8 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.448120D-01
-              MO Center=  2.1D-01,  1.8D-01,  4.8D-02, r^2= 5.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22     -0.976331   4 H  s                 6      0.963617   1 C  s         
-    37     -0.893481   8 H  s                52     -0.700622  12 H  s         
-    39      0.635531   9 H  s                45      0.589631  10 C  s         
-    31      0.502635   6 C  px               32      0.482533   6 C  py        
-    47      0.464788  10 C  py               50     -0.407876  11 H  s         
-
- Vector   20  Occ=0.000000D+00  E= 1.668623D-01
-              MO Center=  2.1D-01,  2.5D-01,  7.7D-02, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.976420  11 H  s                35      0.797480   7 H  s         
-    37     -0.668421   8 H  s                46      0.668574  10 C  px        
-    39     -0.634309   9 H  s                33     -0.626548   6 C  pz        
-    52     -0.597185  12 H  s                 7      0.532503   1 C  px        
-    22      0.530076   4 H  s                32      0.468172   6 C  py        
-
- Vector   21  Occ=0.000000D+00  E= 1.709319D-01
-              MO Center= -3.9D-01, -3.7D-01,  1.2D-01, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.134953   5 H  s                22     -0.765629   4 H  s         
-    52      0.766065  12 H  s                39     -0.761261   9 H  s         
-    30      0.659304   6 C  s                 8      0.598096   1 C  py        
-     7     -0.579388   1 C  px               33     -0.485298   6 C  pz        
-    46     -0.464949  10 C  px                9     -0.458419   1 C  pz        
-
- Vector   22  Occ=0.000000D+00  E= 1.789767D-01
-              MO Center= -5.7D-01, -5.4D-01, -8.8D-02, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.798138   1 C  s                20     -1.160721   3 H  s         
-    24     -0.859890   5 H  s                30     -0.827593   6 C  s         
-    45     -0.686811  10 C  s                35      0.633010   7 H  s         
-    52      0.544539  12 H  s                50      0.499818  11 H  s         
-    37      0.468910   8 H  s                22     -0.429827   4 H  s         
-
- Vector   23  Occ=0.000000D+00  E= 2.009835D-01
-              MO Center=  8.6D-01,  4.2D-01,  1.8D-01, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.421842   6 C  s                45     -1.403091  10 C  s         
-    37     -1.066059   8 H  s                50      0.934096  11 H  s         
-    35     -0.839762   7 H  s                52      0.818189  12 H  s         
-    33      0.642869   6 C  pz               17      0.417265   2 C  py        
-    15     -0.371569   2 C  s                47     -0.363884  10 C  py        
-
- Vector   24  Occ=0.000000D+00  E= 2.099388D-01
-              MO Center= -9.1D-01, -6.0D-01, -1.8D-01, r^2= 4.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.299041   3 H  s                 9      1.147155   1 C  pz        
-    22     -0.887451   4 H  s                24     -0.654545   5 H  s         
-    45     -0.653371  10 C  s                39     -0.630145   9 H  s         
-    15      0.540124   2 C  s                35      0.537270   7 H  s         
-    33     -0.478157   6 C  pz               30     -0.415491   6 C  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.354346D-01
-              MO Center= -1.4D-01,  1.3D-01,  2.3D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.007072  11 H  s                32     -0.915994   6 C  py        
-    22     -0.895543   4 H  s                24      0.841731   5 H  s         
-    35     -0.840449   7 H  s                 8      0.766219   1 C  py        
-    37      0.727149   8 H  s                46      0.682196  10 C  px        
-    30     -0.634863   6 C  s                52     -0.596730  12 H  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.568720D-01
-              MO Center= -2.4D-01, -3.5D-01,  8.5D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.789158   2 C  s                 6     -1.207561   1 C  s         
-    31      1.083145   6 C  px                7     -0.944230   1 C  px        
-    30     -0.914103   6 C  s                 8     -0.734149   1 C  py        
-    17     -0.700264   2 C  py               45     -0.672933  10 C  s         
-    37     -0.466461   8 H  s                47      0.390245  10 C  py        
-
- Vector   27  Occ=0.000000D+00  E= 3.378244D-01
-              MO Center=  2.2D-01,  3.0D-01, -3.5D-03, r^2= 4.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.231713   2 C  px               46     -1.456567  10 C  px        
-    30     -1.291198   6 C  s                52      1.208976  12 H  s         
-    31      1.061932   6 C  px               50     -1.041860  11 H  s         
-     6      1.021231   1 C  s                 8      0.892198   1 C  py        
-    32     -0.874625   6 C  py                7      0.802966   1 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.075896D-01
-              MO Center=  5.2D-02,  1.2D+00, -9.2D-03, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.998722   2 C  py               45     -2.948462  10 C  s         
-    47      2.669255  10 C  py               15      2.301176   2 C  s         
-     7      0.840985   1 C  px               31     -0.757299   6 C  px        
-    37      0.562354   8 H  s                 6      0.549969   1 C  s         
-    48     -0.473557  10 C  pz               22      0.447809   4 H  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.496804D-01
-              MO Center= -5.9D-02, -6.0D-01,  4.0D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.701762   6 C  px                8      0.603116   1 C  py        
-    27     -0.455203   6 C  px                3      0.420340   1 C  px        
-     7     -0.419668   1 C  px               21     -0.350861   4 H  s         
-    15      0.332825   2 C  s                43      0.331855  10 C  py        
-    36     -0.330101   8 H  s                 4     -0.313402   1 C  py        
-
-
- center of mass
- --------------
- x =  -0.02587228 y =   0.09216244 z =   0.10807193
-
- moments of inertia (a.u.)
- ------------------
-         195.805669813948         -11.898309843835          13.560942770721
-         -11.898309843835         209.780299125810           8.426437157511
-          13.560942770721           8.426437157511         378.457968047597
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.089005      0.483696      0.483696     -1.056397
-     1   0 1 0     -0.197247     -1.011947     -1.011947      1.826648
-     1   0 0 1     -0.057265     -1.519468     -1.519468      2.981670
-
-     2   2 0 0    -19.055210    -73.565705    -73.565705    128.076201
-     2   1 1 0      0.411828     -3.915103     -3.915103      8.242034
-     2   1 0 1      0.226009      4.256873      4.256873     -8.287737
-     2   0 2 0    -19.853754    -68.283138    -68.283138    116.712522
-     2   0 1 1     -0.636238      2.530185      2.530185     -5.696607
-     2   0 0 2    -20.861208    -16.844179    -16.844179     12.827150
-
-
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.432683  -1.292463   0.294739    0.002668  -0.004581  -0.005347
-   2 C      -0.042612   0.295118   0.348547    0.007139  -0.010177  -0.016443
-   3 H      -2.876717  -1.996974  -1.624389   -0.004779  -0.004364  -0.003451
-   4 H      -3.991609  -0.113486   0.923528    0.008242   0.001464  -0.001524
-   5 H      -2.267586  -2.968609   1.507074    0.000563  -0.003500  -0.001773
-   6 C       2.314120  -1.217734  -0.070712    0.006094  -0.008813   0.006142
-   7 H       2.379755  -2.968753   1.111342    0.004520  -0.003343   0.029249
-   8 H       4.065950  -0.163811   0.272541    0.004846  -0.001785   0.003218
-   9 H       1.614698  -0.880436  -2.080306   -0.045547   0.053326   0.003606
-  10 C       0.096368   2.773771  -0.059595    0.004588  -0.004222  -0.018087
-  11 H      -1.547440   3.944143   0.125735    0.005662  -0.009120   0.007076
-  12 H       1.955400   3.622417  -0.331730    0.006006  -0.004884  -0.002664
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   4 energy=       -156.319045
- string: running bead                     5
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    576.6
-   Time prior to 1st pass:    576.6
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215007
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.944D+05 #integrals = 8.815D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1146615
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2255331670 -2.76D+02  8.40D-04  6.69D-04   577.3
- d= 0,ls=0.0,diis     2   -156.2256985043 -1.65D-04  3.05D-04  3.31D-05   577.7
- d= 0,ls=0.0,diis     3   -156.2256885424  9.96D-06  2.05D-04  1.09D-04   577.9
- d= 0,ls=0.0,diis     4   -156.2257042774 -1.57D-05  4.08D-05  4.64D-06   578.2
- d= 0,ls=0.0,diis     5   -156.2257049487 -6.71D-07  1.30D-05  2.72D-07   578.5
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2257049859 -3.72D-08  3.30D-06  2.17D-08   578.9
- d= 0,ls=0.0,diis     7   -156.2257049893 -3.37D-09  1.21D-06  7.70D-10   579.1
-
-
-         Total DFT energy =     -156.225704989288
-      One electron energy =     -446.073069872573
-           Coulomb energy =      194.196878151772
-    Exchange-Corr. energy =      -24.522563886306
- Nuclear repulsion energy =      120.173050617819
-
- Numeric. integr. density =       31.999993338472
-
-     Total iterative time =      2.6s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009020D+01
-              MO Center=  5.1D-02,  1.5D+00, -1.2D-01, r^2= 2.9D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985556  10 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.403358D-01
-              MO Center=  1.2D-01,  5.3D-02, -4.6D-02, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.450732   2 C  s                30      0.182166   6 C  s         
-     6      0.175260   1 C  s                10     -0.174072   2 C  s         
-    11      0.164495   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-7.023566D-01
-              MO Center= -8.0D-01, -4.6D-01,  1.1D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.571157   1 C  s                30     -0.201452   6 C  s         
-     1     -0.187987   1 C  s                 2      0.178408   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.658428D-01
-              MO Center=  4.4D-01,  4.2D-01,  5.9D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.408484  10 C  s                30      0.402064   6 C  s         
-    13     -0.201054   2 C  py               41     -0.161842  10 C  s         
-    40      0.157664  10 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.316174D-01
-              MO Center=  4.8D-01,  9.9D-02,  9.0D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.460052   2 C  s                30     -0.331068   6 C  s         
-    45     -0.295457  10 C  s                 6     -0.164457   1 C  s         
-    27     -0.156211   6 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.753885D-01
-              MO Center= -1.2D-01, -1.2D-01, -2.7D-03, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.176609   2 C  px               42      0.171842  10 C  px        
-    15     -0.165085   2 C  s                 3     -0.152923   1 C  px        
-
- Vector   10  Occ=2.000000D+00  E=-4.484070D-01
-              MO Center= -5.5D-02,  1.5D-01,  1.3D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.207860   2 C  py               43     -0.203899  10 C  py        
-    45     -0.192523  10 C  s                27      0.190938   6 C  px        
-     4      0.180396   1 C  py               17      0.172487   2 C  py        
-     3     -0.155738   1 C  px        
-
- Vector   11  Occ=2.000000D+00  E=-4.310857D-01
-              MO Center= -6.3D-01, -2.3D-01,  4.1D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.282860   1 C  pz                9      0.221974   1 C  pz        
-    19     -0.155906   3 H  s                42      0.150524  10 C  px        
-
- Vector   12  Occ=2.000000D+00  E=-3.838499D-01
-              MO Center= -5.2D-01,  2.8D-02,  5.4D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.235018  10 C  py               13      0.220719   2 C  py        
-     4     -0.193496   1 C  py               21     -0.171970   4 H  s         
-    22     -0.169348   4 H  s                 8     -0.154524   1 C  py        
-
- Vector   13  Occ=2.000000D+00  E=-3.754436D-01
-              MO Center=  5.7D-02,  1.4D-01,  1.6D-01, r^2= 4.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.242837  10 C  px                4      0.193921   1 C  py        
-    46      0.176062  10 C  px               28     -0.169319   6 C  py        
-     8      0.155392   1 C  py               51      0.154435  12 H  s         
-    23     -0.150385   5 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.586375D-01
-              MO Center=  2.1D-01, -1.1D-01,  1.1D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.218586   1 C  px                7      0.170785   1 C  px        
-    37      0.169517   8 H  s                28      0.163151   6 C  py        
-    12     -0.160045   2 C  px               13     -0.156879   2 C  py        
-    36      0.154265   8 H  s         
-
- Vector   15  Occ=2.000000D+00  E=-3.388447D-01
-              MO Center=  1.0D-01, -8.1D-02, -5.2D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.230315   2 C  px               39     -0.194780   9 H  s         
-    14      0.181182   2 C  pz               27     -0.179265   6 C  px        
-    16      0.172419   2 C  px               28      0.163682   6 C  py        
-    18      0.157715   2 C  pz                5     -0.151867   1 C  pz        
-
- Vector   16  Occ=2.000000D+00  E=-1.732883D-01
-              MO Center=  5.4D-01,  4.2D-01, -1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.430997  10 C  pz               33     -0.389482   6 C  pz        
-    44      0.339333  10 C  pz               29     -0.285808   6 C  pz        
-    18      0.187817   2 C  pz               39      0.176104   9 H  s         
-    30      0.165437   6 C  s         
-
- Vector   17  Occ=0.000000D+00  E= 7.736584D-03
-              MO Center=  6.3D-01,  4.2D-02, -3.6D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    39     -0.676367   9 H  s                30      0.630464   6 C  s         
-    33     -0.491789   6 C  pz               48     -0.427909  10 C  pz        
-    45      0.314284  10 C  s                29     -0.280163   6 C  pz        
-    35     -0.265799   7 H  s                44     -0.257727  10 C  pz        
-    18      0.236937   2 C  pz               38     -0.204522   9 H  s         
-
- Vector   18  Occ=0.000000D+00  E= 3.505516D-02
-              MO Center=  4.6D-02,  6.9D-02, -5.1D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.988818   9 H  s                18      0.749891   2 C  pz        
-    20      0.532941   3 H  s                14      0.368450   2 C  pz        
-    15     -0.343648   2 C  s                48     -0.335832  10 C  pz        
-     6     -0.277117   1 C  s                 9      0.194997   1 C  pz        
-    30     -0.156300   6 C  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.279371D-01
-              MO Center= -3.2D-01, -1.4D-01,  2.9D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.385379   1 C  s                24     -0.856331   5 H  s         
-    22     -0.847060   4 H  s                37     -0.661309   8 H  s         
-    52     -0.658850  12 H  s                45      0.603905  10 C  s         
-    30      0.562667   6 C  s                47      0.490912  10 C  py        
-    35     -0.477198   7 H  s                50     -0.473955  11 H  s         
-
- Vector   20  Occ=0.000000D+00  E= 1.602277D-01
-              MO Center= -7.2D-02, -8.1D-01,  4.4D-01, r^2= 5.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.022996   7 H  s                24      0.940109   5 H  s         
-     8      0.864363   1 C  py               22     -0.853285   4 H  s         
-    32      0.777492   6 C  py               37     -0.740736   8 H  s         
-     6      0.386522   1 C  s                33     -0.380156   6 C  pz        
-    15     -0.303633   2 C  s                 9     -0.266023   1 C  pz        
-
- Vector   21  Occ=0.000000D+00  E= 1.646483D-01
-              MO Center= -4.2D-01,  3.8D-01,  2.2D-01, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.946166  11 H  s                 7      0.815251   1 C  px        
-    52     -0.812234  12 H  s                22      0.795025   4 H  s         
-    46      0.746140  10 C  px               24     -0.653679   5 H  s         
-    35      0.481499   7 H  s                 6      0.465510   1 C  s         
-    15     -0.404790   2 C  s                16      0.395631   2 C  px        
-
- Vector   22  Occ=0.000000D+00  E= 1.768657D-01
-              MO Center= -3.1D-01, -3.1D-01, -1.4D-01, r^2= 6.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.721993   1 C  s                20     -1.155843   3 H  s         
-    30     -0.802780   6 C  s                52      0.708977  12 H  s         
-    37      0.696075   8 H  s                45     -0.684027  10 C  s         
-    24     -0.675217   5 H  s                22     -0.524268   4 H  s         
-    35      0.524464   7 H  s                31     -0.391226   6 C  px        
-
- Vector   23  Occ=0.000000D+00  E= 1.997838D-01
-              MO Center=  6.9D-01, -8.5D-02,  1.6D-01, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.714770   6 C  s                45     -1.030654  10 C  s         
-    37     -1.000693   8 H  s                35     -0.939343   7 H  s         
-    50      0.716422  11 H  s                15     -0.657875   2 C  s         
-    52      0.660982  12 H  s                20     -0.639623   3 H  s         
-     9     -0.549469   1 C  pz               17      0.394602   2 C  py        
-
- Vector   24  Occ=0.000000D+00  E= 2.062239D-01
-              MO Center= -9.0D-01,  1.7D-01, -1.3D-01, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.393257  10 C  s                20     -1.181194   3 H  s         
-     9     -1.074952   1 C  pz               50     -0.843084  11 H  s         
-    22      0.797568   4 H  s                52     -0.680918  12 H  s         
-    24      0.637303   5 H  s                15     -0.516856   2 C  s         
-    18      0.434189   2 C  pz               39      0.395661   9 H  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.415095D-01
-              MO Center= -3.4D-01, -6.9D-02,  1.8D-01, r^2= 4.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.625089   2 C  s                 6     -1.025833   1 C  s         
-     7     -1.005288   1 C  px               30     -0.822308   6 C  s         
-    31      0.806938   6 C  px               50      0.802823  11 H  s         
-    45     -0.790736  10 C  s                46      0.576285  10 C  px        
-    17     -0.517925   2 C  py               24      0.449554   5 H  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.444927D-01
-              MO Center=  2.6D-01,  6.1D-02,  2.7D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37     -1.010743   8 H  s                35      0.987652   7 H  s         
-     8     -0.872686   1 C  py               32      0.852948   6 C  py        
-    15      0.840879   2 C  s                50     -0.801570  11 H  s         
-    22      0.792575   4 H  s                52      0.789148  12 H  s         
-    24     -0.673803   5 H  s                46     -0.666690  10 C  px        
-
- Vector   27  Occ=0.000000D+00  E= 3.463888D-01
-              MO Center=  3.3D-01,  1.7D-01,  7.1D-02, r^2= 4.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.314125   2 C  px               30     -1.359794   6 C  s         
-    46     -1.331308  10 C  px               32     -1.192909   6 C  py        
-    15      1.126533   2 C  s                31      1.037328   6 C  px        
-    52      1.021157  12 H  s                50     -0.988918  11 H  s         
-     6      0.941731   1 C  s                 7      0.853185   1 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 3.999484D-01
-              MO Center=  1.4D-01,  9.4D-01, -3.9D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.831638   2 C  py               45     -2.431215  10 C  s         
-    47      2.371655  10 C  py               15      1.559510   2 C  s         
-    31     -1.172521   6 C  px               37      0.748552   8 H  s         
-     7      0.705803   1 C  px               30      0.688621   6 C  s         
-    52     -0.495440  12 H  s                22      0.475597   4 H  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.463680D-01
-              MO Center= -2.0D-01, -4.0D-01,  4.7D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.548948   1 C  py               31      0.482578   6 C  px        
-     7     -0.466329   1 C  px               27     -0.414046   6 C  px        
-    47     -0.414811  10 C  py               43      0.409285  10 C  py        
-     3      0.406158   1 C  px               21     -0.374721   4 H  s         
-     4     -0.330818   1 C  py               23      0.287819   5 H  s         
-
-
- center of mass
- --------------
- x =  -0.00814262 y =   0.07723325 z =   0.09384773
-
- moments of inertia (a.u.)
- ------------------
-         196.545986466290         -10.888406583172           6.122770519915
-         -10.888406583172         213.248098444755          19.498113433819
-           6.122770519915          19.498113433819         381.643757061781
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.259277      0.280533      0.280533     -0.820343
-     1   0 1 0     -0.232325     -0.990693     -0.990693      1.749060
-     1   0 0 1     -0.024300     -1.355329     -1.355329      2.686357
-
-     2   2 0 0    -19.382492    -74.235699    -74.235699    129.088905
-     2   1 1 0      0.804921     -3.749103     -3.749103      8.303128
-     2   1 0 1      0.180564      2.022031      2.022031     -3.863498
-     2   0 2 0    -20.578808    -68.520245    -68.520245    116.461682
-     2   0 1 1     -0.616903      5.829439      5.829439    -12.275782
-     2   0 0 2    -20.938496    -17.105786    -17.105786     13.273076
-
-
- Parallel integral file used      23 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.437073  -1.293123   0.292735    0.001571  -0.003419  -0.002592
-   2 C       0.025166   0.218320   0.210794    0.010976  -0.019070  -0.008791
-   3 H      -2.983398  -1.939109  -1.605850   -0.001888  -0.001297  -0.002307
-   4 H      -3.938521  -0.082860   1.015907    0.003366   0.000464  -0.001168
-   5 H      -2.264071  -2.976061   1.488925   -0.000956  -0.002847  -0.001070
-   6 C       2.377925  -1.264094   0.146223    0.003623  -0.004197   0.022989
-   7 H       2.399901  -3.044258   1.236844    0.003448  -0.001988   0.023012
-   8 H       4.104117  -0.157528   0.295666    0.001716   0.000371  -0.000208
-   9 H       1.075266  -0.191879  -2.118098   -0.038695   0.050360  -0.016099
-  10 C       0.096180   2.770129  -0.220733    0.005313  -0.006308  -0.023292
-  11 H      -1.537400   3.906469   0.144571    0.007505  -0.006912   0.009887
-  12 H       1.950577   3.646890  -0.345720    0.004021  -0.005155  -0.000362
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   5 energy=       -156.225705
- string: running bead                     6
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    579.8
-   Time prior to 1st pass:    579.8
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215007
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.944D+05 #integrals = 8.831D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1146615
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2242836128 -2.76D+02  8.16D-04  6.29D-04   580.5
- d= 0,ls=0.0,diis     2   -156.2244359002 -1.52D-04  2.70D-04  2.68D-05   580.9
- d= 0,ls=0.0,diis     3   -156.2244280343  7.87D-06  1.87D-04  8.72D-05   581.2
- d= 0,ls=0.0,diis     4   -156.2244404795 -1.24D-05  3.96D-05  4.42D-06   581.5
- d= 0,ls=0.0,diis     5   -156.2244411185 -6.39D-07  1.18D-05  2.42D-07   581.7
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2244411510 -3.26D-08  3.01D-06  1.72D-08   582.0
- d= 0,ls=0.0,diis     7   -156.2244411537 -2.63D-09  1.02D-06  6.73D-10   582.3
-
-
-         Total DFT energy =     -156.224441153666
-      One electron energy =     -446.036554013236
-           Coulomb energy =      194.177591634472
-    Exchange-Corr. energy =      -24.522467177734
- Nuclear repulsion energy =      120.156988402832
-
- Numeric. integr. density =       31.999987898652
-
-     Total iterative time =      2.5s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009051D+01
-              MO Center=  1.3D+00, -6.6D-01,  2.3D-01, r^2= 2.9D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985559   6 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.406215D-01
-              MO Center=  9.4D-02,  8.9D-02, -5.4D-02, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.452432   2 C  s                45      0.180474  10 C  s         
-     6      0.175225   1 C  s                10     -0.174256   2 C  s         
-    11      0.164557   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-7.024827D-01
-              MO Center= -8.3D-01, -4.0D-01,  9.5D-02, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.571138   1 C  s                45     -0.199931  10 C  s         
-     1     -0.188058   1 C  s                 2      0.178505   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.656816D-01
-              MO Center=  5.5D-01,  2.1D-01,  9.3D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.408178   6 C  s                45     -0.401561  10 C  s         
-    13     -0.175633   2 C  py               26      0.161682   6 C  s         
-    25     -0.157540   6 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.319866D-01
-              MO Center=  3.1D-01,  4.0D-01,  4.0D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.459427   2 C  s                45     -0.332011  10 C  s         
-    30     -0.296618   6 C  s                43     -0.181548  10 C  py        
-     6     -0.163687   1 C  s         
-
- Vector    9  Occ=2.000000D+00  E=-4.755337D-01
-              MO Center= -1.9D-01, -1.8D-02, -2.0D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.187728   1 C  px               15      0.166501   2 C  s         
-
- Vector   10  Occ=2.000000D+00  E=-4.484544D-01
-              MO Center=  6.0D-02, -5.7D-02,  1.7D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.219419   1 C  py               27      0.200993   6 C  px        
-    30      0.192267   6 C  s                42     -0.165307  10 C  px        
-     8      0.154756   1 C  py               12     -0.150120   2 C  px        
-
- Vector   11  Occ=2.000000D+00  E=-4.312215D-01
-              MO Center= -5.5D-01, -3.8D-01,  6.5D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.260489   1 C  pz                9      0.205352   1 C  pz        
-    28      0.178745   6 C  py               19     -0.156235   3 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.835706D-01
-              MO Center= -2.6D-01, -4.1D-01,  1.3D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.194143   1 C  pz               28     -0.179072   6 C  py        
-    23      0.172314   5 H  s                24      0.169907   5 H  s         
-    27      0.169001   6 C  px                9      0.158788   1 C  pz        
-    43     -0.158305  10 C  py               12     -0.157139   2 C  px        
-
- Vector   13  Occ=2.000000D+00  E=-3.755498D-01
-              MO Center=  1.2D-01,  6.4D-02,  1.7D-01, r^2= 4.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.224122  10 C  px               28     -0.197884   6 C  py        
-     4      0.196836   1 C  py               46      0.166087  10 C  px        
-     8      0.157614   1 C  py               36     -0.152796   8 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.589232D-01
-              MO Center= -1.4D-02,  2.8D-01,  4.5D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.229519   2 C  px                3      0.224072   1 C  px        
-    42      0.205098  10 C  px                7      0.177759   1 C  px        
-    27      0.173299   6 C  px               52      0.165905  12 H  s         
-    46      0.162474  10 C  px               16     -0.150984   2 C  px        
-    51      0.151196  12 H  s         
-
- Vector   15  Occ=2.000000D+00  E=-3.394818D-01
-              MO Center= -2.6D-02,  1.3D-01, -8.9D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.253410   2 C  py               43     -0.204530  10 C  py        
-    39     -0.194368   9 H  s                17      0.191367   2 C  py        
-    44      0.163403  10 C  pz               29      0.153528   6 C  pz        
-
- Vector   16  Occ=2.000000D+00  E=-1.720962D-01
-              MO Center=  6.4D-01,  2.5D-01, -1.3D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.413499   6 C  pz               48     -0.405320  10 C  pz        
-    29      0.318624   6 C  pz               44     -0.310305  10 C  pz        
-    18      0.204059   2 C  pz               39      0.172498   9 H  s         
-    45      0.164057  10 C  s         
-
- Vector   17  Occ=0.000000D+00  E= 6.028525D-03
-              MO Center=  4.0D-01,  4.5D-01, -4.3D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.677267   9 H  s                45     -0.621633  10 C  s         
-    48      0.490460  10 C  pz               33      0.420168   6 C  pz        
-    30     -0.315172   6 C  s                44      0.279278  10 C  pz        
-    29      0.260032   6 C  pz               50      0.259164  11 H  s         
-    18     -0.218059   2 C  pz               38      0.206496   9 H  s         
-
- Vector   18  Occ=0.000000D+00  E= 3.548207D-02
-              MO Center=  1.3D-01, -9.2D-02, -4.8D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.991012   9 H  s                18      0.760770   2 C  pz        
-    20      0.534876   3 H  s                14      0.369184   2 C  pz        
-    15     -0.353862   2 C  s                33     -0.319754   6 C  pz        
-     6     -0.276147   1 C  s                 9      0.204352   1 C  pz        
-
- Vector   19  Occ=0.000000D+00  E= 1.278330D-01
-              MO Center= -3.4D-01, -1.1D-01,  2.9D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.384882   1 C  s                22     -0.854292   4 H  s         
-    24     -0.851836   5 H  s                37     -0.656660   8 H  s         
-    52     -0.658658  12 H  s                30      0.603517   6 C  s         
-    45      0.565818  10 C  s                47      0.521751  10 C  py        
-    50     -0.480971  11 H  s                35     -0.475289   7 H  s         
-
- Vector   20  Occ=0.000000D+00  E= 1.604827D-01
-              MO Center= -8.2D-01,  4.3D-01,  2.4D-01, r^2= 5.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.007070  11 H  s                22      0.960425   4 H  s         
-    24     -0.866402   5 H  s                46      0.792515  10 C  px        
-    52     -0.737338  12 H  s                 7      0.698057   1 C  px        
-     8     -0.610129   1 C  py                6      0.371603   1 C  s         
-    47     -0.311965  10 C  py               15     -0.301184   2 C  s         
-
- Vector   21  Occ=0.000000D+00  E= 1.645687D-01
-              MO Center=  6.3D-02, -4.4D-01,  3.5D-01, r^2= 5.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.953402   7 H  s                 8      0.817205   1 C  py        
-    37     -0.805724   8 H  s                24      0.768510   5 H  s         
-    32      0.679405   6 C  py               22     -0.647041   4 H  s         
-     6      0.503943   1 C  s                50      0.501725  11 H  s         
-    15     -0.421492   2 C  s                52     -0.361649  12 H  s         
-
- Vector   22  Occ=0.000000D+00  E= 1.768517D-01
-              MO Center= -4.1D-01, -1.2D-01, -1.8D-01, r^2= 6.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.721742   1 C  s                20     -1.156716   3 H  s         
-    45     -0.792227  10 C  s                37      0.722752   8 H  s         
-    30     -0.690597   6 C  s                52      0.693108  12 H  s         
-    22     -0.659526   4 H  s                24     -0.540388   5 H  s         
-    50      0.519755  11 H  s                31     -0.423977   6 C  px        
-
- Vector   23  Occ=0.000000D+00  E= 2.001272D-01
-              MO Center=  2.9D-01,  7.1D-01,  4.3D-02, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.725140  10 C  s                30     -1.056793   6 C  s         
-    52     -1.006937  12 H  s                50     -0.947586  11 H  s         
-    35      0.727887   7 H  s                37      0.676315   8 H  s         
-    15     -0.635150   2 C  s                20     -0.611841   3 H  s         
-     9     -0.546570   1 C  pz               17     -0.415171   2 C  py        
-
- Vector   24  Occ=0.000000D+00  E= 2.060586D-01
-              MO Center= -3.6D-01, -8.5D-01,  2.5D-02, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.374006   6 C  s                20     -1.196035   3 H  s         
-     9     -1.101197   1 C  pz               35     -0.828048   7 H  s         
-    24      0.804683   5 H  s                37     -0.664570   8 H  s         
-    22      0.639335   4 H  s                15     -0.539162   2 C  s         
-    39      0.407663   9 H  s                18      0.392022   2 C  pz        
-
- Vector   25  Occ=0.000000D+00  E= 2.412045D-01
-              MO Center= -2.8D-01, -1.9D-01,  2.0D-01, r^2= 4.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.624545   2 C  s                 6     -1.024169   1 C  s         
-    45     -0.826501  10 C  s                47      0.821438  10 C  py        
-    35      0.800648   7 H  s                30     -0.789569   6 C  s         
-     7     -0.761413   1 C  px                8     -0.758389   1 C  py        
-    31      0.594295   6 C  px               16     -0.561202   2 C  px        
-
- Vector   26  Occ=0.000000D+00  E= 2.448471D-01
-              MO Center=  1.4D-01,  3.0D-01,  2.4D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    52     -1.016765  12 H  s                46      1.007675  10 C  px        
-    50      0.998553  11 H  s                15      0.836166   2 C  s         
-    35     -0.801675   7 H  s                37      0.791285   8 H  s         
-    24      0.784683   5 H  s                 7     -0.756191   1 C  px        
-    32     -0.696362   6 C  py               22     -0.675537   4 H  s         
-
- Vector   27  Occ=0.000000D+00  E= 3.465824D-01
-              MO Center=  2.9D-01,  2.5D-01,  5.9D-02, r^2= 4.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.728187   2 C  py               16      1.544225   2 C  px        
-    47      1.484731  10 C  py               32     -1.421920   6 C  py        
-    45     -1.359679  10 C  s                 7      1.138526   1 C  px        
-    15      1.142710   2 C  s                37      1.013747   8 H  s         
-    35     -0.986116   7 H  s                 6      0.937888   1 C  s         
-
- Vector   28  Occ=0.000000D+00  E= 3.996930D-01
-              MO Center=  8.5D-01, -3.0D-01,  1.7D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.406107   6 C  s                16      2.238732   2 C  px        
-    31      2.208021   6 C  px               17     -1.762420   2 C  py        
-    15      1.523861   2 C  s                32     -0.960772   6 C  py        
-    47     -0.880892  10 C  py                8      0.833009   1 C  py        
-    46     -0.799803  10 C  px               52      0.753269  12 H  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.463006D-01
-              MO Center= -4.6D-01,  5.9D-02, -2.7D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.628928   1 C  py               46     -0.500129  10 C  px        
-     4     -0.482921   1 C  py               31      0.413158   6 C  px        
-    42      0.390018  10 C  px               27     -0.386640   6 C  px        
-    23      0.376853   5 H  s                 9     -0.324529   1 C  pz        
-    21     -0.284890   4 H  s                51      0.263838  12 H  s         
-
-
- center of mass
- --------------
- x =   0.01723257 y =   0.03355414 z =   0.10065838
-
- moments of inertia (a.u.)
- ------------------
-         197.034520143334         -12.500096828208          -2.850661416492
-         -12.500096828208         218.083302283763          34.895491713658
-          -2.850661416492          34.895491713658         376.757685956456
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.330209     -0.013526     -0.013526     -0.303158
-     1   0 1 0     -0.116077     -0.489925     -0.489925      0.863772
-     1   0 0 1     -0.046739     -1.435961     -1.435961      2.825183
-
-     2   2 0 0    -19.418270    -74.059328    -74.059328    128.700387
-     2   1 1 0      0.733740     -4.322750     -4.322750      9.379241
-     2   1 0 1     -0.409130     -0.801045     -0.801045      1.192959
-     2   0 2 0    -20.227778    -67.110331    -67.110331    113.992884
-     2   0 1 1      0.368293     10.696835     10.696835    -21.025377
-     2   0 0 2    -21.261529    -18.714494    -18.714494     16.167458
-
-
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.431277  -1.303261   0.294423   -0.001789   0.002204  -0.003347
-   2 C       0.136741   0.023728   0.236948   -0.009323   0.016412  -0.013864
-   3 H      -3.005333  -1.900616  -1.611112   -0.001600  -0.001389  -0.002120
-   4 H      -3.919647  -0.060625   1.023784   -0.002675   0.000187  -0.001617
-   5 H      -2.291977  -2.982621   1.478912    0.002108   0.002200  -0.001455
-   6 C       2.383492  -1.255128   0.435776    0.000584   0.001846  -0.024262
-   7 H       2.439002  -3.087400   1.295018   -0.003029   0.011554   0.007037
-   8 H       4.105567  -0.145343   0.272766   -0.002181   0.005814  -0.002193
-   9 H       0.666802   0.524229  -2.232777    0.023959  -0.058667   0.001685
-  10 C       0.124655   2.704423  -0.497492   -0.004682   0.010377   0.019934
-  11 H      -1.515266   3.838804   0.107434   -0.002389   0.008599   0.020587
-  12 H       1.936033   3.658774  -0.326773    0.001017   0.000864  -0.000386
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   6 energy=       -156.224441
- string: running bead                     7
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    583.0
-   Time prior to 1st pass:    583.0
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215007
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.946D+05 #integrals = 8.859D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1146615
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3175846183 -2.77D+02  8.04D-04  1.01D-03   583.8
- d= 0,ls=0.0,diis     2   -156.3177720552 -1.87D-04  3.55D-04  1.72D-04   584.1
- d= 0,ls=0.0,diis     3   -156.3177796693 -7.61D-06  1.66D-04  1.21D-04   584.4
- d= 0,ls=0.0,diis     4   -156.3177947472 -1.51D-05  3.93D-05  5.63D-06   584.7
- d= 0,ls=0.0,diis     5   -156.3177954307 -6.84D-07  1.21D-05  4.40D-07   585.0
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3177954920 -6.12D-08  2.45D-06  9.04D-09   585.3
- d= 0,ls=0.0,diis     7   -156.3177954933 -1.34D-09  9.90D-07  7.81D-10   585.6
-
-
-         Total DFT energy =     -156.317795493299
-      One electron energy =     -447.128888892443
-           Coulomb energy =      194.811807756605
-    Exchange-Corr. energy =      -24.585286825838
- Nuclear repulsion energy =      120.584572468376
-
- Numeric. integr. density =       32.000026662455
-
-     Total iterative time =      2.5s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009303D+01
-              MO Center=  1.3D+00, -6.4D-01,  3.1D-01, r^2= 2.9D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985412   6 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.225711D-01
-              MO Center=  8.1D-02,  1.1D-01, -7.2D-04, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.369394   2 C  s                45      0.253481  10 C  s         
-     6      0.191896   1 C  s                10     -0.164327   2 C  s         
-    11      0.163469   2 C  s                30      0.162096   6 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.961414D-01
-              MO Center= -8.0D-01, -2.7D-01,  5.9D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.560801   1 C  s                45     -0.295567  10 C  s         
-     1     -0.183341   1 C  s                 2      0.173365   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.738047D-01
-              MO Center=  5.7D-01,  1.1D-01,  7.8D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.421494   6 C  s                45     -0.400459  10 C  s         
-    26      0.170698   6 C  s                25     -0.164160   6 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.177183D-01
-              MO Center=  3.0D-01,  1.4D-01,  9.1D-02, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.474755   2 C  s                30     -0.277089   6 C  s         
-    45     -0.254745  10 C  s                 6     -0.182020   1 C  s         
-    43     -0.182777  10 C  py               27     -0.166708   6 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.672400D-01
-              MO Center= -6.6D-02,  3.3D-01, -8.9D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.179076  10 C  py               49      0.151864  11 H  s         
-
- Vector   10  Occ=2.000000D+00  E=-4.451134D-01
-              MO Center=  1.7D-01, -1.0D-01,  1.7D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.207823   1 C  py               12     -0.196807   2 C  px        
-    42     -0.192012  10 C  px               27      0.180594   6 C  px        
-    30      0.169751   6 C  s         
-
- Vector   11  Occ=2.000000D+00  E=-4.329235D-01
-              MO Center= -7.1D-02, -2.0D-01,  7.1D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.221195   6 C  py               44      0.166050  10 C  pz        
-    21      0.152831   4 H  s                32      0.151409   6 C  py        
-
- Vector   12  Occ=2.000000D+00  E=-3.935502D-01
-              MO Center= -8.6D-01, -3.4D-01, -1.3D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.319344   1 C  pz                9      0.254744   1 C  pz        
-    19     -0.212683   3 H  s                20     -0.200074   3 H  s         
-
- Vector   13  Occ=2.000000D+00  E=-3.739033D-01
-              MO Center= -1.6D-01, -3.1D-01,  2.5D-01, r^2= 3.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.210027   6 C  px                3      0.202830   1 C  px        
-     4     -0.196796   1 C  py               21     -0.184285   4 H  s         
-    22     -0.181046   4 H  s                36      0.171677   8 H  s         
-    37      0.168164   8 H  s                 8     -0.159917   1 C  py        
-     7      0.157371   1 C  px        
-
- Vector   14  Occ=2.000000D+00  E=-3.533681D-01
-              MO Center= -8.6D-02,  6.5D-01, -3.8D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.266186  10 C  px               12     -0.235694   2 C  px        
-    46      0.215240  10 C  px               52      0.211468  12 H  s         
-    51      0.195683  12 H  s                 3      0.193729   1 C  px        
-    50     -0.153644  11 H  s                 7      0.152523   1 C  px        
-
- Vector   15  Occ=2.000000D+00  E=-3.224285D-01
-              MO Center=  1.3D-01,  2.2D-01, -1.5D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.299985   2 C  py               17      0.221933   2 C  py        
-    44      0.220808  10 C  pz               43     -0.209820  10 C  py        
-    48      0.183354  10 C  pz               47     -0.157994  10 C  py        
-    35      0.151862   7 H  s         
-
- Vector   16  Occ=2.000000D+00  E=-2.238009D-01
-              MO Center=  6.1D-01, -1.7D-01,  9.8D-02, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.361663   6 C  pz               18      0.329307   2 C  pz        
-    29      0.327179   6 C  pz               14      0.288674   2 C  pz        
-    48     -0.186790  10 C  pz               44     -0.184618  10 C  pz        
-    39      0.156017   9 H  s         
-
- Vector   17  Occ=0.000000D+00  E= 3.183689D-02
-              MO Center=  4.0D-01, -3.0D-01,  1.3D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.641219   2 C  pz               33     -0.580279   6 C  pz        
-    20      0.446560   3 H  s                14      0.367793   2 C  pz        
-    39      0.356551   9 H  s                29     -0.291997   6 C  pz        
-     6     -0.201243   1 C  s                32     -0.190001   6 C  py        
-     9      0.173256   1 C  pz               52     -0.155458  12 H  s         
-
- Vector   18  Occ=0.000000D+00  E= 1.006887D-01
-              MO Center= -3.1D-01,  7.0D-01, -4.4D-01, r^2= 4.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.208789  10 C  s                39     -0.958645   9 H  s         
-     6      0.866149   1 C  s                50     -0.728702  11 H  s         
-    22     -0.611965   4 H  s                20     -0.466506   3 H  s         
-    48     -0.426172  10 C  pz               30      0.412119   6 C  s         
-     7     -0.384168   1 C  px               15      0.380140   2 C  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.443227D-01
-              MO Center=  2.4D-01,  9.5D-02,  6.0D-02, r^2= 5.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.984308   1 C  s                24     -0.981980   5 H  s         
-    52     -0.888497  12 H  s                37     -0.700940   8 H  s         
-    39      0.639746   9 H  s                30      0.595735   6 C  s         
-    46      0.596896  10 C  px               31      0.479640   6 C  px        
-    48      0.421232  10 C  pz               35     -0.418558   7 H  s         
-
- Vector   20  Occ=0.000000D+00  E= 1.664446D-01
-              MO Center=  2.7D-01,  1.7D-01,  8.5D-02, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.957963   7 H  s                50      0.829566  11 H  s         
-    46      0.693457  10 C  px               52     -0.683699  12 H  s         
-    39     -0.637436   9 H  s                32      0.603133   6 C  py        
-    37     -0.579731   8 H  s                48     -0.537671  10 C  pz        
-    24      0.489431   5 H  s                 7      0.482844   1 C  px        
-
- Vector   21  Occ=0.000000D+00  E= 1.707983D-01
-              MO Center= -5.6D-01, -1.2D-01,  1.1D-01, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.145432   4 H  s                 8     -0.896454   1 C  py        
-    24     -0.779106   5 H  s                37      0.765748   8 H  s         
-    39     -0.730500   9 H  s                45      0.650331  10 C  s         
-    47     -0.506523  10 C  py               32     -0.416029   6 C  py        
-    30     -0.394477   6 C  s                50      0.367028  11 H  s         
-
- Vector   22  Occ=0.000000D+00  E= 1.788586D-01
-              MO Center= -7.4D-01, -2.1D-01, -1.5D-01, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.793623   1 C  s                20     -1.165386   3 H  s         
-    22     -0.839441   4 H  s                45     -0.809907  10 C  s         
-    30     -0.693043   6 C  s                50      0.637843  11 H  s         
-    37      0.566538   8 H  s                35      0.484539   7 H  s         
-    52      0.468049  12 H  s                24     -0.448196   5 H  s         
-
- Vector   23  Occ=0.000000D+00  E= 2.007157D-01
-              MO Center=  7.8D-01,  5.8D-01,  1.5D-01, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45     -1.427038  10 C  s                30      1.412124   6 C  s         
-    52      1.062606  12 H  s                35     -0.939575   7 H  s         
-    50      0.837214  11 H  s                37     -0.823816   8 H  s         
-    48     -0.586858  10 C  pz               17      0.477912   2 C  py        
-    15      0.364059   2 C  s                47     -0.327540  10 C  py        
-
- Vector   24  Occ=0.000000D+00  E= 2.097643D-01
-              MO Center= -9.8D-01, -5.0D-01, -2.0D-01, r^2= 4.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.301603   3 H  s                 9      1.193226   1 C  pz        
-    24     -0.889695   5 H  s                22     -0.654407   4 H  s         
-    30     -0.646276   6 C  s                39     -0.622006   9 H  s         
-    15      0.543838   2 C  s                50      0.538798  11 H  s         
-    48     -0.439163  10 C  pz               45     -0.429947  10 C  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.353245D-01
-              MO Center= -7.5D-03, -1.0D-01,  2.7D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.011260   7 H  s                24     -0.887380   5 H  s         
-    22      0.843517   4 H  s                50     -0.834748  11 H  s         
-    46     -0.785269  10 C  px                8     -0.764727   1 C  py        
-    52      0.723326  12 H  s                45     -0.643076  10 C  s         
-    32      0.596260   6 C  py               37     -0.593214   8 H  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.563835D-01
-              MO Center= -4.5D-01,  1.2D-02,  3.1D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.779681   2 C  s                 6     -1.207232   1 C  s         
-     7     -1.096322   1 C  px               47      0.967798  10 C  py        
-    45     -0.902090  10 C  s                16     -0.707240   2 C  px        
-    30     -0.665985   6 C  s                52     -0.475897  12 H  s         
-     8     -0.467203   1 C  py               46      0.459908  10 C  px        
-
- Vector   27  Occ=0.000000D+00  E= 3.378260D-01
-              MO Center=  3.5D-01,  6.7D-02,  3.5D-02, r^2= 4.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.802905   2 C  py               32     -1.326481   6 C  py        
-    47      1.311136  10 C  py               45     -1.295815  10 C  s         
-    16      1.241280   2 C  px               37      1.207458   8 H  s         
-     7      1.162353   1 C  px               35     -1.040055   7 H  s         
-     6      1.018251   1 C  s                31     -0.545069   6 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.077112D-01
-              MO Center=  9.9D-01, -4.9D-01,  2.6D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.941001   6 C  s                16      2.680175   2 C  px        
-    31      2.391443   6 C  px               15      2.295103   2 C  s         
-    17     -1.352769   2 C  py               32     -1.269938   6 C  py        
-     8      0.865771   1 C  py               46     -0.740675  10 C  px        
-    52      0.564549  12 H  s                 6      0.546345   1 C  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.493789D-01
-              MO Center= -5.5D-01,  2.7D-01, -1.0D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.614707   1 C  py               47     -0.560779  10 C  py        
-     4     -0.491029   1 C  py               46     -0.451752  10 C  px        
-    42      0.408105  10 C  px               23      0.351977   5 H  s         
-    15     -0.328185   2 C  s                51      0.329017  12 H  s         
-    27     -0.323876   6 C  px                9     -0.319985   1 C  pz        
-
-
- center of mass
- --------------
- x =   0.01880206 y =   0.01408058 z =   0.11985470
-
- moments of inertia (a.u.)
- ------------------
-         194.872540642053         -14.768325868279          -7.772966094359
-         -14.768325868279         223.098494131886          44.710435322879
-          -7.772966094359          44.710435322879         366.515050805192
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.207095      0.095054      0.095054     -0.397203
-     1   0 1 0      0.006668     -0.334361     -0.334361      0.675390
-     1   0 0 1     -0.087799     -1.616768     -1.616768      3.145737
-
-     2   2 0 0    -19.165405    -73.431839    -73.431839    127.698274
-     2   1 1 0      0.395736     -5.102034     -5.102034     10.599803
-     2   1 0 1     -0.290284     -2.216806     -2.216806      4.143329
-     2   0 2 0    -19.447524    -64.699399    -64.699399    109.951273
-     2   0 1 1      0.216508     13.695230     13.695230    -27.173951
-     2   0 0 2    -21.161663    -20.581551    -20.581551     20.001439
-
-
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.429035  -1.300285   0.296126   -0.001979   0.003087  -0.006639
-   2 C       0.148200  -0.039048   0.398950   -0.002850   0.007806  -0.020427
-   3 H      -2.998044  -1.789312  -1.656351   -0.005709  -0.002724  -0.003583
-   4 H      -3.918827  -0.064818   1.044477   -0.002427   0.001627  -0.002623
-   5 H      -2.331721  -3.035168   1.390442    0.005599   0.005728  -0.002197
-   6 C       2.364557  -1.216840   0.590547    0.001595   0.001578  -0.019217
-   7 H       2.468580  -3.118121   1.287129   -0.005506   0.010499   0.004114
-   8 H       4.086931  -0.126917   0.279314   -0.000510   0.006727  -0.004571
-   9 H       0.360880   1.318739  -2.439876    0.020809  -0.064661   0.021818
-  10 C       0.160590   2.574437  -0.689455   -0.005263   0.012168   0.004655
-  11 H      -1.445341   3.756136   0.010282   -0.004487   0.012378   0.026658
-  12 H       1.914465   3.625274  -0.346684    0.000728   0.005787   0.002011
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   7 energy=       -156.317795
- string: running bead                     8
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    586.2
-   Time prior to 1st pass:    586.2
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215007
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.929D+05 #integrals = 8.828D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1146615
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3602172307 -2.76D+02  5.22D-04  4.32D-04   587.0
- d= 0,ls=0.0,diis     2   -156.3602953883 -7.82D-05  1.39D-04  1.40D-05   587.3
- d= 0,ls=0.0,diis     3   -156.3602953408  4.75D-08  6.38D-05  1.78D-05   587.6
- d= 0,ls=0.0,diis     4   -156.3602975867 -2.25D-06  1.45D-05  5.98D-07   587.9
- d= 0,ls=0.0,diis     5   -156.3602976507 -6.41D-08  5.04D-06  1.04D-07   588.2
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3602976648 -1.41D-08  9.63D-07  1.18D-09   588.5
- d= 0,ls=0.0,diis     7   -156.3602976650 -1.81D-10  4.17D-07  1.44D-10   588.8
-
-
-         Total DFT energy =     -156.360297665028
-      One electron energy =     -446.274699273236
-           Coulomb energy =      194.413043931473
-    Exchange-Corr. energy =      -24.601167894116
- Nuclear repulsion energy =      120.102525570850
-
- Numeric. integr. density =       31.999971470160
-
-     Total iterative time =      2.5s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009789D+01
-              MO Center=  1.2D+00, -6.2D-01,  3.6D-01, r^2= 3.1D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985211   6 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.098408D-01
-              MO Center=  5.5D-02,  6.9D-02,  3.5D-02, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.339259   2 C  s                45      0.253123  10 C  s         
-     6      0.218828   1 C  s                30      0.186998   6 C  s         
-    11      0.168881   2 C  s                10     -0.162496   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.916686D-01
-              MO Center= -7.4D-01, -1.1D-01,  6.4D-03, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.537989   1 C  s                45     -0.353908  10 C  s         
-     1     -0.176083   1 C  s                 2      0.166619   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.770128D-01
-              MO Center=  4.9D-01,  1.4D-01,  4.9D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.412506   6 C  s                45     -0.397678  10 C  s         
-    26      0.169776   6 C  s                25     -0.162163   6 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.163818D-01
-              MO Center=  3.5D-01, -1.0D-01,  1.3D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.477037   2 C  s                30     -0.281285   6 C  s         
-    45     -0.207387  10 C  s                 6     -0.186370   1 C  s         
-    27     -0.183864   6 C  px               43     -0.158146  10 C  py        
-
- Vector    9  Occ=2.000000D+00  E=-4.533008D-01
-              MO Center=  2.5D-01, -2.5D-02,  1.2D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.226116   6 C  py                3     -0.152918   1 C  px        
-    43     -0.153158  10 C  py        
-
- Vector   10  Occ=2.000000D+00  E=-4.442009D-01
-              MO Center=  1.4D-01, -6.9D-04,  8.9D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.193580   1 C  py               27      0.187768   6 C  px        
-    12     -0.180096   2 C  px               42     -0.174602  10 C  px        
-    51     -0.151916  12 H  s         
-
- Vector   11  Occ=2.000000D+00  E=-4.375888D-01
-              MO Center= -3.6D-01,  3.3D-01, -1.8D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.245724  10 C  pz               38     -0.175779   9 H  s         
-    48      0.172803  10 C  pz               39     -0.156341   9 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.885449D-01
-              MO Center= -9.7D-01, -2.4D-02, -2.3D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.314763   1 C  pz                9      0.251191   1 C  pz        
-    19     -0.210916   3 H  s                20     -0.198383   3 H  s         
-    44     -0.182333  10 C  pz        
-
- Vector   13  Occ=2.000000D+00  E=-3.722406D-01
-              MO Center= -3.4D-01, -4.1D-01,  2.6D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.217683   1 C  py               27     -0.209431   6 C  px        
-     3     -0.196645   1 C  px                8      0.176727   1 C  py        
-    23     -0.177208   5 H  s                21      0.165904   4 H  s         
-    22      0.163662   4 H  s                24     -0.163218   5 H  s         
-    36     -0.154901   8 H  s                37     -0.153938   8 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.576175D-01
-              MO Center=  4.5D-02,  7.6D-01, -1.1D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.281506  10 C  px               12     -0.237564   2 C  px        
-    46      0.232356  10 C  px               52      0.197865  12 H  s         
-    51      0.193718  12 H  s                 3      0.177959   1 C  px        
-    27      0.156809   6 C  px               50     -0.154933  11 H  s         
-
- Vector   15  Occ=2.000000D+00  E=-3.301446D-01
-              MO Center=  2.0D-01, -1.5D-03,  7.9D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.285908   2 C  py               43     -0.237862  10 C  py        
-    17      0.198279   2 C  py               47     -0.182162  10 C  py        
-    28     -0.171557   6 C  py               35      0.169178   7 H  s         
-    44      0.167302  10 C  pz                4     -0.165804   1 C  py        
-    34      0.150015   7 H  s         
-
- Vector   16  Occ=2.000000D+00  E=-2.378616D-01
-              MO Center=  5.6D-01, -2.6D-01,  1.9D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.362681   6 C  pz               29      0.334999   6 C  pz        
-    18      0.316503   2 C  pz               14      0.299453   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.461070D-02
-              MO Center=  4.3D-01, -2.6D-01,  1.7D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.602685   6 C  pz               18      0.589351   2 C  pz        
-    20      0.403325   3 H  s                14      0.358212   2 C  pz        
-    39      0.338078   9 H  s                29     -0.313108   6 C  pz        
-    32     -0.194249   6 C  py               17      0.179835   2 C  py        
-     6     -0.161214   1 C  s                 9      0.155368   1 C  pz        
-
- Vector   18  Occ=0.000000D+00  E= 1.159156D-01
-              MO Center= -3.5D-01,  3.1D-01, -1.3D-01, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.216909   1 C  s                45      1.193829  10 C  s         
-    22     -0.713202   4 H  s                39     -0.669668   9 H  s         
-    50     -0.663977  11 H  s                30      0.597666   6 C  s         
-    52     -0.598739  12 H  s                24     -0.589536   5 H  s         
-    20     -0.585572   3 H  s                37     -0.543033   8 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.553314D-01
-              MO Center=  5.1D-02,  4.7D-01, -4.6D-02, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.902363  12 H  s                46     -0.799889  10 C  px        
-    24      0.763209   5 H  s                50     -0.680591  11 H  s         
-    37      0.663665   8 H  s                39     -0.650371   9 H  s         
-    22     -0.545875   4 H  s                30     -0.508196   6 C  s         
-     8      0.476714   1 C  py               31     -0.460299   6 C  px        
-
- Vector   20  Occ=0.000000D+00  E= 1.692268D-01
-              MO Center=  3.9D-01, -5.7D-01,  3.4D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.095154   7 H  s                37     -0.816343   8 H  s         
-    24      0.800398   5 H  s                32      0.768253   6 C  py        
-     8      0.685722   1 C  py               52     -0.429633  12 H  s         
-    50      0.423747  11 H  s                22     -0.367021   4 H  s         
-    46      0.346656  10 C  px               33     -0.308946   6 C  pz        
-
- Vector   21  Occ=0.000000D+00  E= 1.819735D-01
-              MO Center= -1.1D-01,  3.4D-01, -3.1D-01, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.096841   9 H  s                45     -0.981384  10 C  s         
-    22     -0.902833   4 H  s                30      0.873130   6 C  s         
-    48      0.671038  10 C  pz               37     -0.657591   8 H  s         
-    52      0.581818  12 H  s                 8      0.499895   1 C  py        
-    35     -0.491211   7 H  s                50     -0.462875  11 H  s         
-
- Vector   22  Occ=0.000000D+00  E= 1.822696D-01
-              MO Center= -8.6D-01, -7.9D-02, -2.0D-01, r^2= 5.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.877545   1 C  s                45     -1.195518  10 C  s         
-    20     -1.073650   3 H  s                24     -0.777016   5 H  s         
-    50      0.750435  11 H  s                22     -0.690752   4 H  s         
-    39      0.559702   9 H  s                30     -0.511263   6 C  s         
-    52      0.459594  12 H  s                37      0.423246   8 H  s         
-
- Vector   23  Occ=0.000000D+00  E= 2.018872D-01
-              MO Center=  2.1D-01, -5.0D-02,  1.8D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.434444   6 C  s                45     -0.942789  10 C  s         
-    35     -0.907681   7 H  s                37     -0.752101   8 H  s         
-    52      0.721445  12 H  s                 9     -0.699230   1 C  pz        
-    20     -0.686347   3 H  s                22      0.647438   4 H  s         
-    50      0.628289  11 H  s                48     -0.523521  10 C  pz        
-
- Vector   24  Occ=0.000000D+00  E= 2.088151D-01
-              MO Center= -8.7D-01,  4.3D-01, -3.7D-01, r^2= 4.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.082191   3 H  s                50      0.988543  11 H  s         
-     9      0.937881   1 C  pz               39     -0.938261   9 H  s         
-    48     -0.825071  10 C  pz               22     -0.716668   4 H  s         
-    45     -0.544988  10 C  s                24     -0.468609   5 H  s         
-    52      0.462239  12 H  s                47     -0.401385  10 C  py        
-
- Vector   25  Occ=0.000000D+00  E= 2.337587D-01
-              MO Center=  5.8D-02, -4.0D-02,  2.6D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.008471   5 H  s                52     -0.925315  12 H  s         
-    35     -0.888158   7 H  s                46      0.827345  10 C  px        
-     8      0.774845   1 C  py               22     -0.738648   4 H  s         
-    50      0.716202  11 H  s                45      0.642976  10 C  s         
-    37      0.630348   8 H  s                15     -0.554792   2 C  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.583567D-01
-              MO Center= -3.7D-01,  7.5D-02, -5.2D-02, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.833057   2 C  s                 6     -1.136207   1 C  s         
-     7     -1.055065   1 C  px               45     -1.034596  10 C  s         
-    47      1.019069  10 C  py               30     -0.732506   6 C  s         
-    16     -0.650150   2 C  px                8     -0.477266   1 C  py        
-    52     -0.428451  12 H  s                46      0.422685  10 C  px        
-
- Vector   27  Occ=0.000000D+00  E= 3.431272D-01
-              MO Center=  2.8D-01,  5.4D-02,  4.4D-02, r^2= 4.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.853206   2 C  py               32     -1.329838   6 C  py        
-    16      1.281894   2 C  px               47      1.261139  10 C  py        
-     7      1.220231   1 C  px               45     -1.226238  10 C  s         
-    37      1.188257   8 H  s                 6      1.056871   1 C  s         
-    35     -1.057732   7 H  s                31     -0.566261   6 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.212361D-01
-              MO Center=  1.0D+00, -4.9D-01,  3.0D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.948659   6 C  s                16      2.706789   2 C  px        
-    31      2.470962   6 C  px               15      2.300749   2 C  s         
-    17     -1.384973   2 C  py               32     -1.280324   6 C  py        
-     8      0.901678   1 C  py               46     -0.770959  10 C  px        
-    52      0.603692  12 H  s                18      0.535943   2 C  pz        
-
- Vector   29  Occ=0.000000D+00  E= 6.521871D-01
-              MO Center= -4.9D-01,  2.3D-01, -6.7D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.598930   1 C  py               46     -0.512004  10 C  px        
-     4     -0.479120   1 C  py               47     -0.431907  10 C  py        
-    42      0.420475  10 C  px               23      0.366852   5 H  s         
-    27     -0.348954   6 C  px               51      0.343298  12 H  s         
-    43      0.290348  10 C  py               15     -0.288434   2 C  s         
-
-
- center of mass
- --------------
- x =   0.00494496 y =   0.03281937 z =   0.10702011
-
- moments of inertia (a.u.)
- ------------------
-         200.588281323149         -15.008450426694         -11.130832104139
-         -15.008450426694         225.370836864975          50.674117857332
-         -11.130832104139          50.674117857332         366.701347512789
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.170784      0.398129      0.398129     -0.967042
-     1   0 1 0      0.038973     -0.726467     -0.726467      1.491906
-     1   0 0 1     -0.136177     -1.368540     -1.368540      2.600903
-
-     2   2 0 0    -19.076974    -72.887258    -72.887258    126.697542
-     2   1 1 0      0.293842     -5.130752     -5.130752     10.555347
-     2   1 0 1     -0.148059     -3.188741     -3.188741      6.229423
-     2   0 2 0    -19.256160    -65.590288    -65.590288    111.924417
-     2   0 1 1     -0.216110     15.629483     15.629483    -31.475076
-     2   0 0 2    -20.833151    -21.779051    -21.779051     22.724951
-
-
- Parallel integral file used      23 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.418276  -1.316909   0.300340   -0.001355   0.001733  -0.003438
-   2 C       0.145817  -0.028696   0.346280   -0.001172   0.002776   0.000166
-   3 H      -3.071951  -1.634305  -1.661850   -0.004717  -0.001892  -0.003640
-   4 H      -3.867108  -0.145292   1.214429   -0.001556   0.001639  -0.002059
-   5 H      -2.298183  -3.146635   1.237957    0.003307   0.002994  -0.001702
-   6 C       2.355041  -1.178010   0.676167    0.000122   0.002421  -0.008331
-   7 H       2.467454  -3.121091   1.288698   -0.003816   0.004398   0.000992
-   8 H       4.089559  -0.117640   0.345162   -0.000334   0.005288  -0.004738
-   9 H      -0.081534   1.968345  -2.732398    0.009096  -0.027304   0.007546
-  10 C       0.127703   2.580117  -0.755252   -0.000558   0.002314   0.003850
-  11 H      -1.387561   3.762014   0.035097    0.001405   0.002701   0.011002
-  12 H       1.920572   3.587499  -0.531408   -0.000422   0.002931   0.000353
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.01   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.01   |       0.10   |
-                 ----------------------------------------
-string: finished bead   8 energy=       -156.360298
- string: running bead                     9
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    589.4
-   Time prior to 1st pass:    589.4
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215007
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.916D+05 #integrals = 8.805D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1146615
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3705932202 -2.76D+02  2.95D-04  1.56D-04   590.1
- d= 0,ls=0.0,diis     2   -156.3706252283 -3.20D-05  6.40D-05  2.63D-06   590.4
- d= 0,ls=0.0,diis     3   -156.3706254285 -2.00D-07  3.04D-05  2.51D-06   590.7
- d= 0,ls=0.0,diis     4   -156.3706257562 -3.28D-07  7.28D-06  1.15D-07   591.0
- d= 0,ls=0.0,diis     5   -156.3706257675 -1.13D-08  2.47D-06  3.79D-08   591.3
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3706257726 -5.10D-09  3.51D-07  9.31D-11   591.6
- d= 0,ls=0.0,diis     7   -156.3706257727 -1.91D-11  1.17D-07  1.06D-11   591.9
-
-
-         Total DFT energy =     -156.370625772663
-      One electron energy =     -445.284899467664
-           Coulomb energy =      193.912807932552
-    Exchange-Corr. energy =      -24.594411946525
- Nuclear repulsion energy =      119.595877708974
-
- Numeric. integr. density =       31.999986464946
-
-     Total iterative time =      2.5s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.010027D+01
-              MO Center=  1.2D+00, -6.2D-01,  3.6D-01, r^2= 3.1D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985132   6 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.053218D-01
-              MO Center=  4.3D-02,  3.4D-02,  2.4D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.332885   2 C  s                45      0.245701  10 C  s         
-     6      0.231076   1 C  s                30      0.196519   6 C  s         
-    11      0.171244   2 C  s                10     -0.162313   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.903750D-01
-              MO Center= -6.7D-01,  7.0D-02, -7.1D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.508396   1 C  s                45     -0.407601  10 C  s         
-     1     -0.166404   1 C  s                 2      0.157391   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.784038D-01
-              MO Center=  4.2D-01,  3.3D-02,  5.6D-02, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.414406   6 C  s                45     -0.357182  10 C  s         
-     6     -0.213260   1 C  s                26      0.171852   6 C  s         
-    25     -0.163341   6 C  s                12      0.158380   2 C  px        
-
- Vector    8  Occ=2.000000D+00  E=-5.182694D-01
-              MO Center=  3.7D-01, -1.6D-01,  1.2D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.469788   2 C  s                30     -0.281964   6 C  s         
-    45     -0.195146  10 C  s                 6     -0.185654   1 C  s         
-    27     -0.184492   6 C  px               43     -0.154319  10 C  py        
-
- Vector    9  Occ=2.000000D+00  E=-4.519126D-01
-              MO Center=  4.0D-01, -1.9D-01,  1.5D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.247815   6 C  py                3     -0.172195   1 C  px        
-    34     -0.160140   7 H  s                32      0.157635   6 C  py        
-    13      0.153264   2 C  py        
-
- Vector   10  Occ=2.000000D+00  E=-4.435024D-01
-              MO Center=  9.5D-02, -3.6D-02,  7.2D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.212156   1 C  py               27      0.201742   6 C  px        
-    12     -0.182423   2 C  px               42     -0.175677  10 C  px        
-     8      0.152097   1 C  py               23     -0.152792   5 H  s         
-
- Vector   11  Occ=2.000000D+00  E=-4.335581D-01
-              MO Center= -5.8D-01,  4.7D-01, -2.5D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.250238  10 C  pz                5      0.204222   1 C  pz        
-    48      0.182463  10 C  pz               38     -0.163585   9 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.860186D-01
-              MO Center= -9.3D-01,  2.5D-01, -2.6D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.290076   1 C  pz                9      0.231968   1 C  pz        
-    44     -0.229357  10 C  pz               19     -0.187424   3 H  s         
-    48     -0.183911  10 C  pz               20     -0.173396   3 H  s         
-    38      0.155863   9 H  s                21      0.150499   4 H  s         
-
- Vector   13  Occ=2.000000D+00  E=-3.702772D-01
-              MO Center= -3.5D-01, -4.2D-01,  1.9D-01, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.228278   1 C  py               23     -0.195458   5 H  s         
-     8      0.184928   1 C  py               27     -0.185051   6 C  px        
-    24     -0.183509   5 H  s                 3     -0.173331   1 C  px        
-    42      0.151936  10 C  px        
-
- Vector   14  Occ=2.000000D+00  E=-3.615444D-01
-              MO Center=  1.0D-01,  6.8D-01, -1.5D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.273318  10 C  px               12     -0.237289   2 C  px        
-    46      0.227619  10 C  px                3      0.175360   1 C  px        
-    51      0.175509  12 H  s                52      0.172583  12 H  s         
-    27      0.170381   6 C  px        
-
- Vector   15  Occ=2.000000D+00  E=-3.335536D-01
-              MO Center=  2.1D-01, -7.6D-02,  8.2D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.264503   2 C  py               43     -0.243061  10 C  py        
-    47     -0.187598  10 C  py               17      0.182048   2 C  py        
-     3     -0.176787   1 C  px                4     -0.166592   1 C  py        
-    28     -0.165170   6 C  py               35      0.161641   7 H  s         
-
- Vector   16  Occ=2.000000D+00  E=-2.409698D-01
-              MO Center=  5.4D-01, -2.5D-01,  1.7D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.361292   6 C  pz               29      0.333516   6 C  pz        
-    18      0.302993   2 C  pz               14      0.295092   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.630878D-02
-              MO Center=  4.5D-01, -2.4D-01,  1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.607263   6 C  pz               18      0.583947   2 C  pz        
-    14      0.356225   2 C  pz               20      0.335255   3 H  s         
-    29     -0.321777   6 C  pz               39      0.299425   9 H  s         
-    22     -0.209527   4 H  s                32     -0.204588   6 C  py        
-    17      0.198141   2 C  py               50     -0.195862  11 H  s         
-
- Vector   18  Occ=0.000000D+00  E= 1.182081D-01
-              MO Center= -3.1D-01,  2.2D-01, -9.8D-02, r^2= 6.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.246682   1 C  s                45      1.205130  10 C  s         
-    22     -0.665576   4 H  s                52     -0.662145  12 H  s         
-    24     -0.653480   5 H  s                30      0.649198   6 C  s         
-    50     -0.633608  11 H  s                39     -0.624808   9 H  s         
-    20     -0.618789   3 H  s                37     -0.547636   8 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.563599D-01
-              MO Center= -1.6D-01,  3.9D-01, -8.8D-02, r^2= 5.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    52     -0.860405  12 H  s                46      0.820600  10 C  px        
-    24     -0.731298   5 H  s                50      0.681463  11 H  s         
-    22      0.646544   4 H  s                39      0.643193   9 H  s         
-    37     -0.584457   8 H  s                 8     -0.525442   1 C  py        
-    20      0.517327   3 H  s                 7      0.474847   1 C  px        
-
- Vector   20  Occ=0.000000D+00  E= 1.675958D-01
-              MO Center=  4.5D-01, -5.0D-01,  2.8D-01, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.040890   7 H  s                37     -0.887868   8 H  s         
-    32      0.744193   6 C  py               24      0.691201   5 H  s         
-     8      0.648230   1 C  py               52     -0.437113  12 H  s         
-     6      0.432245   1 C  s                22     -0.411430   4 H  s         
-    45     -0.405243  10 C  s                50      0.389891  11 H  s         
-
- Vector   21  Occ=0.000000D+00  E= 1.831701D-01
-              MO Center= -8.0D-01,  2.7D-01, -2.4D-01, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.748785   1 C  s                45     -1.568524  10 C  s         
-    20     -0.830385   3 H  s                39      0.823594   9 H  s         
-    24     -0.812425   5 H  s                22     -0.770213   4 H  s         
-    50      0.716963  11 H  s                52      0.692737  12 H  s         
-     7     -0.277324   1 C  px               47     -0.276714  10 C  py        
-
- Vector   22  Occ=0.000000D+00  E= 1.892200D-01
-              MO Center=  1.7D-01,  1.7D-02, -1.8D-01, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.228186   6 C  s                39      0.834963   9 H  s         
-    37     -0.793906   8 H  s                35     -0.734397   7 H  s         
-    45     -0.691998  10 C  s                20      0.623601   3 H  s         
-    48      0.623745  10 C  pz               22     -0.584922   4 H  s         
-    50     -0.579076  11 H  s                52      0.532554  12 H  s         
-
- Vector   23  Occ=0.000000D+00  E= 1.994923D-01
-              MO Center= -1.2D-01, -1.1D-01,  1.7D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.306424   6 C  s                 9     -0.815546   1 C  pz        
-    35     -0.811680   7 H  s                22      0.806129   4 H  s         
-    20     -0.766091   3 H  s                45     -0.692797  10 C  s         
-    37     -0.681251   8 H  s                50      0.631688  11 H  s         
-    48     -0.570914  10 C  pz               52      0.556787  12 H  s         
-
- Vector   24  Occ=0.000000D+00  E= 2.061742D-01
-              MO Center= -9.1D-01,  6.3D-01, -3.9D-01, r^2= 4.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.054330  11 H  s                39     -1.031117   9 H  s         
-    20      0.990764   3 H  s                48     -0.918451  10 C  pz        
-     9      0.843140   1 C  pz               22     -0.835072   4 H  s         
-    47     -0.391603  10 C  py               45     -0.286056  10 C  s         
-    52      0.262438  12 H  s                44     -0.229966  10 C  pz        
-
- Vector   25  Occ=0.000000D+00  E= 2.347899D-01
-              MO Center=  1.5D-01, -2.0D-02,  1.5D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.041631   5 H  s                52     -1.024806  12 H  s         
-    46      0.852711  10 C  px               35     -0.798644   7 H  s         
-     8      0.739910   1 C  py               37      0.696718   8 H  s         
-    22     -0.606144   4 H  s                50      0.564546  11 H  s         
-    45      0.544387  10 C  s                32     -0.514969   6 C  py        
-
- Vector   26  Occ=0.000000D+00  E= 2.531819D-01
-              MO Center= -3.5D-01,  1.2D-01, -7.8D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.841821   2 C  s                 6     -1.108159   1 C  s         
-    45     -1.053700  10 C  s                47      1.014880  10 C  py        
-     7     -0.992230   1 C  px               30     -0.733633   6 C  s         
-    16     -0.634228   2 C  px                8     -0.531677   1 C  py        
-    46      0.336917  10 C  px               31      0.309841   6 C  px        
-
- Vector   27  Occ=0.000000D+00  E= 3.448134D-01
-              MO Center=  2.2D-01,  2.4D-03,  4.6D-02, r^2= 4.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.911042   2 C  py               32     -1.295790   6 C  py        
-     7      1.268606   1 C  px               16      1.246258   2 C  px        
-    47      1.242282  10 C  py               45     -1.180895  10 C  s         
-    37      1.147964   8 H  s                 6      1.093226   1 C  s         
-    35     -1.086100   7 H  s                31     -0.642900   6 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.316782D-01
-              MO Center=  1.0D+00, -5.0D-01,  3.0D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.905203   6 C  s                16      2.679954   2 C  px        
-    31      2.495946   6 C  px               15      2.309805   2 C  s         
-    17     -1.389184   2 C  py               32     -1.281516   6 C  py        
-     8      0.911870   1 C  py               46     -0.793391  10 C  px        
-    18      0.667178   2 C  pz               52      0.636623  12 H  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.506956D-01
-              MO Center= -4.9D-01,  2.5D-01, -1.0D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.619836   1 C  py               46     -0.576158  10 C  px        
-     4     -0.488830   1 C  py               42      0.448066  10 C  px        
-    23      0.368403   5 H  s                51      0.352311  12 H  s         
-    47     -0.348642  10 C  py               27     -0.325680   6 C  px        
-    15     -0.282997   2 C  s                43      0.270930  10 C  py        
-
-
- center of mass
- --------------
- x =   0.00289064 y =   0.03487326 z =   0.05365984
-
- moments of inertia (a.u.)
- ------------------
-         207.373885047019         -14.081353203211         -12.888201463713
-         -14.081353203211         225.562639943257          55.237571595252
-         -12.888201463713          55.237571595252         369.077441236134
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.170005      0.469734      0.469734     -1.109473
-     1   0 1 0      0.060936     -0.805775     -0.805775      1.672486
-     1   0 0 1     -0.100162     -0.594505     -0.594505      1.088849
-
-     2   2 0 0    -19.043535    -72.244809    -72.244809    125.446083
-     2   1 1 0      0.227271     -4.818039     -4.818039      9.863349
-     2   1 0 1      0.006466     -3.757216     -3.757216      7.520898
-     2   0 2 0    -19.182587    -67.136576    -67.136576    115.090565
-     2   0 1 1     -0.443102     17.116378     17.116378    -34.675859
-     2   0 0 2    -20.721174    -22.444317    -22.444317     24.167460
-
-
- Parallel integral file used      21 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.391119  -1.348583   0.280935   -0.000896   0.000781  -0.001331
-   2 C       0.160452  -0.039615   0.199216   -0.000448   0.001309   0.001753
-   3 H      -3.182743  -1.534734  -1.638718   -0.002382  -0.000890  -0.001922
-   4 H      -3.756391  -0.244136   1.388480   -0.001027   0.000996  -0.000761
-   5 H      -2.220779  -3.238438   1.094831    0.001305   0.000942  -0.000898
-   6 C       2.353202  -1.174137   0.684610    0.000235   0.001168  -0.003018
-   7 H       2.440334  -3.116879   1.324115   -0.002057   0.001540  -0.000060
-   8 H       4.119027  -0.152221   0.430113   -0.000070   0.003050  -0.002660
-   9 H      -0.455193   2.355021  -2.829393    0.003311  -0.011468   0.001649
-  10 C       0.092516   2.607608  -0.843759    0.000518  -0.000172   0.002822
-  11 H      -1.283545   3.793029   0.161684    0.001056   0.000970   0.004137
-  12 H       1.939509   3.539206  -0.768276    0.000455   0.001774   0.000290
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   9 energy=       -156.370626
- string: sum0,sum0_old=   3.1108281642206973E-002   3.3423653055722438E-002                    1 T  0.10000000000000001                         5
-@zts     7 0.016917 0.282324   -156.3732432   -156.2244412   -156.3732427   -156.2244412   -156.3295448
- string: Path Energy #                    7
- string:                     1  -156.37324321769617     
- string:                     2  -156.37064374516649     
- string:                     3  -156.36040802270008     
- string:                     4  -156.31904528828056     
- string:                     5  -156.22570498928832     
- string:                     6  -156.22444115366596     
- string:                     7  -156.31779549329934     
- string:                     8  -156.36029766502841     
- string:                     9  -156.37062577266266     
- string:                    10  -156.37324274697954     
- string: iteration #                    8
- string: <g|s>=   1.9868274453616597E-002
- string: <s|s>=  0.51744659561274053     
- string: running bead                     2
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    592.6
-   Time prior to 1st pass:    592.6
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215007
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.916D+05 #integrals = 8.762D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1146615
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3709607324 -2.76D+02  2.13D-04  8.39D-05   593.5
- d= 0,ls=0.0,diis     2   -156.3709754826 -1.48D-05  4.50D-05  1.10D-06   593.8
- d= 0,ls=0.0,diis     3   -156.3709755805 -9.79D-08  1.92D-05  8.77D-07   594.1
- d= 0,ls=0.0,diis     4   -156.3709757009 -1.20D-07  3.21D-06  1.28D-08   594.4
- d= 0,ls=0.0,diis     5   -156.3709757014 -4.37D-10  1.47D-06  1.10D-08   594.7
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3709757029 -1.50D-09  2.02D-07  7.91D-11   595.0
- d= 0,ls=0.0,diis     7   -156.3709757029 -1.10D-11  6.53D-08  5.76D-12   595.3
-
-
-         Total DFT energy =     -156.370975702870
-      One electron energy =     -445.408721240885
-           Coulomb energy =      193.976005473566
-    Exchange-Corr. energy =      -24.598010229371
- Nuclear repulsion energy =      119.659750293820
-
- Numeric. integr. density =       31.999986278127
-
-     Total iterative time =      2.6s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.010025D+01
-              MO Center=  5.9D-02,  1.5D+00,  2.0D-02, r^2= 3.2D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985116  10 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.055563D-01
-              MO Center=  2.7D-02,  5.1D-02,  2.2D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.332712   2 C  s                30      0.244799   6 C  s         
-     6      0.232594   1 C  s                45      0.196057  10 C  s         
-    11      0.171295   2 C  s                10     -0.162303   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.905924D-01
-              MO Center= -2.8D-01, -5.9D-01,  3.5D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.506355   1 C  s                30     -0.409812   6 C  s         
-     1     -0.165818   1 C  s                 2      0.156837   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.787500D-01
-              MO Center=  2.2D-01,  3.8D-01, -1.5D-03, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.414639  10 C  s                30     -0.355555   6 C  s         
-     6     -0.215338   1 C  s                13      0.197416   2 C  py        
-    41      0.171919  10 C  s                40     -0.163389  10 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.186335D-01
-              MO Center=  2.5D-02,  4.4D-01,  2.0D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.469407   2 C  s                45     -0.282162  10 C  s         
-    43     -0.208977  10 C  py               30     -0.193515   6 C  s         
-     6     -0.186585   1 C  s         
-
- Vector    9  Occ=2.000000D+00  E=-4.524001D-01
-              MO Center=  7.3D-03,  4.9D-01,  3.8D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.273627  10 C  px               12      0.205018   2 C  px        
-    28      0.179000   6 C  py               46      0.176646  10 C  px        
-     4     -0.159114   1 C  py               49     -0.159258  11 H  s         
-    16      0.150568   2 C  px        
-
- Vector   10  Occ=2.000000D+00  E=-4.438165D-01
-              MO Center= -1.9D-02,  1.4D-01,  4.6D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.228188   2 C  py               43     -0.214103  10 C  py        
-    27      0.206930   6 C  px                3     -0.184404   1 C  px        
-    17      0.154061   2 C  py               21      0.153780   4 H  s         
-
- Vector   11  Occ=2.000000D+00  E=-4.330840D-01
-              MO Center=  8.7D-02, -7.6D-01, -5.1D-02, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.264238   6 C  pz                5      0.230877   1 C  pz        
-    33      0.193345   6 C  pz                9      0.169038   1 C  pz        
-    38     -0.160700   9 H  s                14      0.157389   2 C  pz        
-
- Vector   12  Occ=2.000000D+00  E=-3.854913D-01
-              MO Center= -2.2D-01, -9.4D-01, -7.1D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.296278   1 C  pz               29     -0.257563   6 C  pz        
-     9      0.237011   1 C  pz               33     -0.207184   6 C  pz        
-    19     -0.186033   3 H  s                20     -0.171794   3 H  s         
-    38      0.159044   9 H  s         
-
- Vector   13  Occ=2.000000D+00  E=-3.703502D-01
-              MO Center= -5.5D-01, -1.6D-02,  1.3D-01, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.274468   1 C  py                8      0.217218   1 C  py        
-    21      0.194040   4 H  s                42      0.193552  10 C  px        
-    22      0.181894   4 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.626137D-01
-              MO Center=  6.0D-01, -2.3D-01,  7.4D-03, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.279870   6 C  py               13     -0.253807   2 C  py        
-    43      0.229173  10 C  py               32      0.226381   6 C  py        
-    36      0.171482   8 H  s                37      0.167301   8 H  s         
-    17     -0.159864   2 C  py        
-
- Vector   15  Occ=2.000000D+00  E=-3.337629D-01
-              MO Center=  9.5D-03,  2.5D-01,  2.8D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.294465   2 C  px                3     -0.238206   1 C  px        
-    27     -0.229978   6 C  px               16      0.203589   2 C  px        
-     7     -0.192143   1 C  px               31     -0.180963   6 C  px        
-    42     -0.180424  10 C  px               50      0.159416  11 H  s         
-    46     -0.153656  10 C  px        
-
- Vector   16  Occ=2.000000D+00  E=-2.410187D-01
-              MO Center=  2.4D-02,  6.4D-01,  2.9D-02, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.376149  10 C  pz               44      0.348238  10 C  pz        
-    18      0.313411   2 C  pz               14      0.309256   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.611879D-02
-              MO Center= -2.8D-03,  5.6D-01,  2.7D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.636758  10 C  pz               18      0.618190   2 C  pz        
-    14      0.374124   2 C  pz               44     -0.339429  10 C  pz        
-    20      0.335133   3 H  s                39      0.303039   9 H  s         
-    24     -0.208745   5 H  s                35     -0.196301   7 H  s         
-
- Vector   18  Occ=0.000000D+00  E= 1.185389D-01
-              MO Center=  1.2D-02, -3.6D-01,  1.6D-03, r^2= 6.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.249746   1 C  s                30      1.203227   6 C  s         
-    24     -0.667328   5 H  s                37     -0.667549   8 H  s         
-    22     -0.657801   4 H  s                45      0.651528  10 C  s         
-    35     -0.633336   7 H  s                20     -0.616889   3 H  s         
-    39     -0.617400   9 H  s                52     -0.551222  12 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.570550D-01
-              MO Center=  2.4D-01, -3.3D-01,  3.3D-02, r^2= 5.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.860460   8 H  s                32     -0.724339   6 C  py        
-     8     -0.719975   1 C  py               22      0.718785   4 H  s         
-    35     -0.691123   7 H  s                24     -0.660848   5 H  s         
-    39     -0.633516   9 H  s                52      0.594329  12 H  s         
-    20     -0.531956   3 H  s                47     -0.456367  10 C  py        
-
- Vector   20  Occ=0.000000D+00  E= 1.679188D-01
-              MO Center= -2.5D-01,  7.1D-01,  8.2D-02, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.049205  11 H  s                52     -0.884374  12 H  s         
-    46      0.833712  10 C  px               22      0.690629   4 H  s         
-     7      0.645307   1 C  px               31      0.486314   6 C  px        
-     6      0.437655   1 C  s                37     -0.429368   8 H  s         
-    24     -0.420138   5 H  s                30     -0.418978   6 C  s         
-
- Vector   21  Occ=0.000000D+00  E= 1.837310D-01
-              MO Center= -1.8D-01, -8.3D-01, -6.4D-02, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.750279   1 C  s                30     -1.574818   6 C  s         
-    20     -0.838859   3 H  s                22     -0.838087   4 H  s         
-    39      0.818158   9 H  s                24     -0.737564   5 H  s         
-    35      0.733802   7 H  s                37      0.684523   8 H  s         
-    16      0.299086   2 C  px                7     -0.296035   1 C  px        
-
- Vector   22  Occ=0.000000D+00  E= 1.893122D-01
-              MO Center=  1.1D-01,  1.2D-01, -2.0D-01, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.232090  10 C  s                39      0.843605   9 H  s         
-    52     -0.783488  12 H  s                50     -0.750325  11 H  s         
-    30     -0.730004   6 C  s                33      0.706566   6 C  pz        
-    20      0.615168   3 H  s                24     -0.603968   5 H  s         
-     9      0.597335   1 C  pz               37      0.551255   8 H  s         
-
- Vector   23  Occ=0.000000D+00  E= 2.002689D-01
-              MO Center= -2.2D-01,  1.1D-02,  1.4D-01, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.304321  10 C  s                 9     -0.848681   1 C  pz        
-    24      0.809772   5 H  s                50     -0.804577  11 H  s         
-    20     -0.788149   3 H  s                52     -0.679166  12 H  s         
-    30     -0.672354   6 C  s                35      0.617670   7 H  s         
-    33     -0.586338   6 C  pz               37      0.545390   8 H  s         
-
- Vector   24  Occ=0.000000D+00  E= 2.062319D-01
-              MO Center=  1.3D-01, -1.1D+00, -9.5D-02, r^2= 4.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.067667   7 H  s                39     -1.043651   9 H  s         
-    33     -1.006380   6 C  pz               20      0.966326   3 H  s         
-     9      0.861416   1 C  pz               24     -0.833904   5 H  s         
-    30     -0.284303   6 C  s                37      0.264099   8 H  s         
-    29     -0.256693   6 C  pz                5      0.222340   1 C  pz        
-
- Vector   25  Occ=0.000000D+00  E= 2.353701D-01
-              MO Center=  5.1D-02,  1.9D-01,  1.1D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37     -1.038933   8 H  s                22      1.032114   4 H  s         
-    32      0.914835   6 C  py                8     -0.813546   1 C  py        
-    50     -0.787222  11 H  s                52      0.710066  12 H  s         
-    46     -0.635443  10 C  px               24     -0.607952   5 H  s         
-    35      0.570711   7 H  s                30      0.526087   6 C  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.537174D-01
-              MO Center= -8.6D-02, -3.5D-01, -5.8D-05, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.854563   2 C  s                 6     -1.127127   1 C  s         
-    30     -1.054961   6 C  s                31      1.058850   6 C  px        
-     7     -0.976963   1 C  px               45     -0.728830  10 C  s         
-    17     -0.702598   2 C  py                8     -0.566005   1 C  py        
-    47      0.374244  10 C  py               37     -0.295259   8 H  s         
-
- Vector   27  Occ=0.000000D+00  E= 3.454796D-01
-              MO Center=  8.7D-02,  2.2D-01,  9.5D-03, r^2= 4.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.341687   2 C  px               46     -1.479720  10 C  px        
-    30     -1.171990   6 C  s                52      1.146781  12 H  s         
-     6      1.098884   1 C  s                50     -1.084204  11 H  s         
-    32     -0.980916   6 C  py               31      0.956711   6 C  px        
-     7      0.936277   1 C  px                8      0.935094   1 C  py        
-
- Vector   28  Occ=0.000000D+00  E= 4.315933D-01
-              MO Center=  5.0D-02,  1.2D+00,  2.2D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.096038   2 C  py               45     -2.909813  10 C  s         
-    47      2.850190  10 C  py               15      2.308247   2 C  s         
-    31     -0.875980   6 C  px                7      0.869935   1 C  px        
-    37      0.636038   8 H  s                22      0.603328   4 H  s         
-     6      0.487635   1 C  s                30      0.418811   6 C  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.509689D-01
-              MO Center= -5.2D-02, -5.2D-01,  2.5D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.590523   6 C  px                8      0.506881   1 C  py        
-    27     -0.466000   6 C  px                7     -0.459947   1 C  px        
-     3      0.407106   1 C  px               21     -0.369411   4 H  s         
-    43      0.355395  10 C  py               36     -0.352789   8 H  s         
-     4     -0.323273   1 C  py               32      0.314258   6 C  py        
-
-
- center of mass
- --------------
- x =  -0.00941388 y =   0.04924290 z =   0.05084367
-
- moments of inertia (a.u.)
- ------------------
-         200.076517911493          -4.077491891565          18.276059892922
-          -4.077491891565         213.817241588929          -0.455468900802
-          18.276059892922          -0.455468900802         387.330366601525
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.022907      0.169977      0.169977     -0.362860
-     1   0 1 0     -0.198646     -0.164539     -0.164539      0.130431
-     1   0 0 1     -0.062720     -0.687621     -0.687621      1.312523
-
-     2   2 0 0    -18.871097    -75.191796    -75.191796    131.512494
-     2   1 1 0      0.079749     -1.247857     -1.247857      2.575463
-     2   1 0 1     -0.148970      5.737318      5.737318    -11.623606
-     2   0 2 0    -19.240270    -69.780917    -69.780917    120.321565
-     2   0 1 1     -0.134762     -0.123284     -0.123284      0.111806
-     2   0 0 2    -20.833356    -16.682637    -16.682637     12.531919
-
-
- Parallel integral file used      21 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.451381  -1.241628   0.264612    0.000678  -0.001208  -0.000832
-   2 C      -0.010671   0.254006   0.151720    0.000273  -0.000105   0.002530
-   3 H      -2.755608  -2.271066  -1.520268   -0.001255  -0.001655  -0.001168
-   4 H      -4.064582   0.006841   0.575742    0.002002   0.000317  -0.000868
-   5 H      -2.380999  -2.666476   1.771302    0.000470  -0.001385  -0.000796
-   6 C       2.323977  -1.335157  -0.198239   -0.000698   0.001606   0.002102
-   7 H       2.465464  -2.824590   1.237505    0.000738   0.001310   0.002468
-   8 H       4.058684  -0.210957  -0.153551    0.000818  -0.000613   0.000593
-   9 H       2.115895  -2.178376  -2.080107   -0.007029   0.007533  -0.000406
-  10 C       0.110851   2.764440   0.038522    0.001154  -0.000894  -0.001854
-  11 H      -1.565620   3.932939   0.151772    0.000422  -0.002354   0.000094
-  12 H       1.927252   3.692147  -0.209554    0.002427  -0.002552  -0.001863
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   2 energy=       -156.370976
- string: running bead                     3
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    595.9
-   Time prior to 1st pass:    595.9
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215007
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.930D+05 #integrals = 8.785D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1146615
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3619580701 -2.76D+02  4.43D-04  3.47D-04   596.5
- d= 0,ls=0.0,diis     2   -156.3620186532 -6.06D-05  1.20D-04  9.84D-06   596.8
- d= 0,ls=0.0,diis     3   -156.3620185303  1.23D-07  5.60D-05  1.30D-05   597.1
- d= 0,ls=0.0,diis     4   -156.3620201833 -1.65D-06  1.33D-05  5.31D-07   597.4
- d= 0,ls=0.0,diis     5   -156.3620202432 -6.00D-08  4.16D-06  7.30D-08   597.7
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3620202530 -9.72D-09  7.79D-07  7.89D-10   598.0
- d= 0,ls=0.0,diis     7   -156.3620202531 -1.19D-10  3.39D-07  9.95D-11   598.3
-
-
-         Total DFT energy =     -156.362020253088
-      One electron energy =     -446.294203944461
-           Coulomb energy =      194.423916735579
-    Exchange-Corr. energy =      -24.603771856763
- Nuclear repulsion energy =      120.112038812556
-
- Numeric. integr. density =       31.999978190204
-
-     Total iterative time =      2.4s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009828D+01
-              MO Center=  5.9D-02,  1.5D+00,  2.0D-02, r^2= 3.1D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985180  10 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.095307D-01
-              MO Center=  5.9D-02,  4.7D-02,  4.1D-02, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.338594   2 C  s                30      0.252026   6 C  s         
-     6      0.221188   1 C  s                45      0.187254  10 C  s         
-    11      0.169035   2 C  s                10     -0.162390   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.916661D-01
-              MO Center= -4.9D-01, -5.4D-01,  7.6D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.535828   1 C  s                30     -0.356758   6 C  s         
-     1     -0.175495   1 C  s                 2      0.166083   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.773627D-01
-              MO Center=  3.5D-01,  3.8D-01,  5.5D-03, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.412319  10 C  s                30      0.397770   6 C  s         
-    13     -0.195295   2 C  py               41     -0.169564  10 C  s         
-    40      0.161912  10 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.167547D-01
-              MO Center=  4.9D-02,  4.1D-01,  4.3D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.476920   2 C  s                45     -0.282584  10 C  s         
-    30     -0.204047   6 C  s                43     -0.202926  10 C  py        
-     6     -0.187155   1 C  s                27     -0.152483   6 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.531781D-01
-              MO Center=  4.3D-02,  3.5D-01,  6.9D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.257412  10 C  px               12      0.190684   2 C  px        
-    28      0.176459   6 C  py               46      0.165746  10 C  px        
-    49     -0.156390  11 H  s         
-
- Vector   10  Occ=2.000000D+00  E=-4.442905D-01
-              MO Center=  1.8D-02,  1.4D-01,  7.4D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.217959   2 C  py               43     -0.210563  10 C  py        
-    27      0.206844   6 C  px                3     -0.177515   1 C  px        
-    36      0.151559   8 H  s                21      0.150429   4 H  s         
-
- Vector   11  Occ=2.000000D+00  E=-4.369852D-01
-              MO Center=  1.2D-01, -5.5D-01, -6.2D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.260653   6 C  pz                5      0.194413   1 C  pz        
-    33      0.186192   6 C  pz               38     -0.178422   9 H  s         
-    39     -0.158678   9 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.877805D-01
-              MO Center= -4.8D-01, -8.4D-01, -1.1D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.310998   1 C  pz                9      0.248388   1 C  pz        
-    29     -0.219315   6 C  pz               19     -0.209462   3 H  s         
-    20     -0.196888   3 H  s                33     -0.177687   6 C  pz        
-
- Vector   13  Occ=2.000000D+00  E=-3.721913D-01
-              MO Center= -5.6D-01,  2.4D-04,  1.9D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.284300   1 C  py                8      0.224110   1 C  py        
-    42      0.197865  10 C  px               21      0.175621   4 H  s         
-    23     -0.167564   5 H  s                24     -0.165015   5 H  s         
-    22      0.161648   4 H  s                51      0.155080  12 H  s         
-    52      0.153835  12 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.591435D-01
-              MO Center=  6.7D-01, -3.1D-01,  6.5D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.267675   6 C  py               13     -0.229206   2 C  py        
-    32      0.216321   6 C  py               43      0.201363  10 C  py        
-    37      0.193046   8 H  s                36      0.191255   8 H  s         
-     3      0.160840   1 C  px               35     -0.156727   7 H  s         
-
- Vector   15  Occ=2.000000D+00  E=-3.307587D-01
-              MO Center=  5.1D-02,  2.2D-01,  4.8D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.291089   2 C  px                3     -0.221128   1 C  px        
-    27     -0.217734   6 C  px               16      0.204593   2 C  px        
-     7     -0.182249   1 C  px               31     -0.170110   6 C  px        
-    42     -0.169929  10 C  px               50      0.166477  11 H  s         
-    28      0.160982   6 C  py        
-
- Vector   16  Occ=2.000000D+00  E=-2.382018D-01
-              MO Center=  2.9D-02,  6.6D-01,  4.6D-02, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.372401  10 C  pz               44      0.345780  10 C  pz        
-    18      0.318088   2 C  pz               14      0.307907   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.410511D-02
-              MO Center= -3.5D-02,  5.6D-01,  4.3D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.624186  10 C  pz               18      0.619651   2 C  pz        
-    20      0.401652   3 H  s                14      0.372025   2 C  pz        
-    39      0.341413   9 H  s                44     -0.329544  10 C  pz        
-     6     -0.158231   1 C  s         
-
- Vector   18  Occ=0.000000D+00  E= 1.166864D-01
-              MO Center=  5.5D-02, -4.3D-01,  6.1D-03, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.233400   1 C  s                30      1.183221   6 C  s         
-    24     -0.717628   5 H  s                35     -0.657851   7 H  s         
-    39     -0.643956   9 H  s                37     -0.614496   8 H  s         
-    22     -0.606525   4 H  s                45      0.606863  10 C  s         
-    20     -0.585101   3 H  s                52     -0.555648  12 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.568113D-01
-              MO Center=  4.1D-01, -2.0D-01,  7.3D-02, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.906351   8 H  s                22      0.725523   4 H  s         
-    32     -0.700989   6 C  py               35     -0.700124   7 H  s         
-    52      0.679309  12 H  s                 8     -0.673734   1 C  py        
-    39     -0.624385   9 H  s                24     -0.601251   5 H  s         
-    45     -0.510163  10 C  s                31     -0.474278   6 C  px        
-
- Vector   20  Occ=0.000000D+00  E= 1.695730D-01
-              MO Center= -3.7D-01,  7.1D-01,  1.3D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.111749  11 H  s                46      0.819557  10 C  px        
-    52     -0.801590  12 H  s                22      0.793980   4 H  s         
-     7      0.703162   1 C  px               31      0.431675   6 C  px        
-    35      0.413856   7 H  s                37     -0.401679   8 H  s         
-    24     -0.396837   5 H  s                16      0.346826   2 C  px        
-
- Vector   21  Occ=0.000000D+00  E= 1.818333D-01
-              MO Center= -1.6D-01, -3.6D-02, -2.0D-01, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.036227  10 C  s                20      0.865285   3 H  s         
-    52     -0.787223  12 H  s                 6     -0.775209   1 C  s         
-    35     -0.728634   7 H  s                39      0.684759   9 H  s         
-    22      0.665258   4 H  s                33      0.663216   6 C  pz        
-     9      0.618829   1 C  pz               50     -0.585210  11 H  s         
-
- Vector   22  Occ=0.000000D+00  E= 1.832173D-01
-              MO Center= -6.6D-02, -9.1D-01, -1.3D-01, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.702702   1 C  s                30     -1.582159   6 C  s         
-    39      1.049256   9 H  s                24     -0.981357   5 H  s         
-    20     -0.730409   3 H  s                37      0.689486   8 H  s         
-    22     -0.582613   4 H  s                35      0.474226   7 H  s         
-    33      0.378009   6 C  pz               16      0.306864   2 C  px        
-
- Vector   23  Occ=0.000000D+00  E= 2.027321D-01
-              MO Center= -7.1D-02,  2.1D-01,  1.1D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.409093  10 C  s                50     -0.891263  11 H  s         
-    30     -0.882416   6 C  s                 9     -0.772751   1 C  pz        
-    20     -0.740602   3 H  s                52     -0.728434  12 H  s         
-    37      0.685043   8 H  s                24      0.674501   5 H  s         
-    35      0.601368   7 H  s                33     -0.545279   6 C  pz        
-
- Vector   24  Occ=0.000000D+00  E= 2.086928D-01
-              MO Center=  2.5D-02, -1.0D+00, -1.4D-01, r^2= 4.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.045775   3 H  s                35      1.010017   7 H  s         
-    39     -0.970686   9 H  s                33     -0.936288   6 C  pz        
-     9      0.897427   1 C  pz               24     -0.701615   5 H  s         
-    30     -0.538707   6 C  s                37      0.472576   8 H  s         
-    22     -0.440094   4 H  s                15      0.344865   2 C  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.340124D-01
-              MO Center= -1.8D-02,  1.4D-01,  2.3D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.995626   4 H  s                37     -0.946658   8 H  s         
-    32      0.930481   6 C  py               50     -0.869113  11 H  s         
-     8     -0.788953   1 C  py               24     -0.744434   5 H  s         
-    35      0.723806   7 H  s                46     -0.647549  10 C  px        
-    52      0.644397  12 H  s                30      0.616954   6 C  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.586736D-01
-              MO Center= -1.4D-01, -3.4D-01,  1.5D-02, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.843837   2 C  s                 6     -1.149085   1 C  s         
-    31      1.099054   6 C  px               30     -1.036508   6 C  s         
-     7     -0.946302   1 C  px               45     -0.736803  10 C  s         
-    17     -0.690114   2 C  py                8     -0.667967   1 C  py        
-    37     -0.424782   8 H  s                47      0.391634  10 C  py        
-
- Vector   27  Occ=0.000000D+00  E= 3.440513D-01
-              MO Center=  1.6D-01,  2.4D-01,  1.4D-02, r^2= 4.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.305398   2 C  px               46     -1.466257  10 C  px        
-    30     -1.207053   6 C  s                52      1.185469  12 H  s         
-     6      1.055746   1 C  s                50     -1.053940  11 H  s         
-    31      1.004208   6 C  px               32     -0.935540   6 C  py        
-     8      0.926294   1 C  py                7      0.874457   1 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.207821D-01
-              MO Center=  5.2D-02,  1.2D+00,  2.9D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.084061   2 C  py               45     -2.950803  10 C  s         
-    47      2.776057  10 C  py               15      2.292657   2 C  s         
-     7      0.874601   1 C  px               31     -0.832271   6 C  px        
-    37      0.600716   8 H  s                 6      0.540796   1 C  s         
-    22      0.537930   4 H  s                32     -0.380900   6 C  py        
-
- Vector   29  Occ=0.000000D+00  E= 6.526950D-01
-              MO Center= -8.1D-02, -5.0D-01,  5.6D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.618103   6 C  px                8      0.575195   1 C  py        
-    27     -0.461627   6 C  px                7     -0.391444   1 C  px        
-     3      0.378817   1 C  px               21     -0.368089   4 H  s         
-    43      0.368534  10 C  py                4     -0.341645   1 C  py        
-    36     -0.342753   8 H  s                23      0.280818   5 H  s         
-
-
- center of mass
- --------------
- x =  -0.01787870 y =   0.06187848 z =   0.10422571
-
- moments of inertia (a.u.)
- ------------------
-         198.282306299120          -8.525221444115          16.682759079994
-          -8.525221444115         211.545669891672           2.448082122734
-          16.682759079994           2.448082122734         382.840553778504
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.036191      0.309993      0.309993     -0.656178
-     1   0 1 0     -0.197881     -0.395469     -0.395469      0.593057
-     1   0 0 1     -0.109376     -1.440720     -1.440720      2.772064
-
-     2   2 0 0    -18.894802    -74.337347    -74.337347    129.779893
-     2   1 1 0      0.175862     -2.687351     -2.687351      5.550564
-     2   1 0 1     -0.064933      5.264316      5.264316    -10.593565
-     2   0 2 0    -19.440593    -69.101920    -69.101920    118.763246
-     2   0 1 1     -0.337377      0.762179      0.762179     -1.861734
-     2   0 0 2    -20.807631    -16.814680    -16.814680     12.821728
-
-
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.443650  -1.277545   0.298589    0.001413  -0.002469  -0.002460
-   2 C      -0.030164   0.269737   0.302919    0.001034  -0.001411   0.002340
-   3 H      -2.781410  -2.131281  -1.580100   -0.003080  -0.003669  -0.002927
-   4 H      -4.050518  -0.073802   0.754568    0.004662   0.000939  -0.001449
-   5 H      -2.331040  -2.856467   1.640499    0.000963  -0.002721  -0.001634
-   6 C       2.305693  -1.274311  -0.126576    0.000193   0.000437   0.003502
-   7 H       2.399547  -2.945126   1.100024    0.001406   0.002054   0.008403
-   8 H       4.058216  -0.200739   0.090811    0.001444  -0.001770   0.000731
-   9 H       1.986680  -1.667533  -2.137066   -0.016941   0.020005   0.001269
-  10 C       0.110837   2.764455   0.037311    0.002737  -0.002440  -0.005962
-  11 H      -1.549386   3.949615   0.108078    0.001364  -0.004664   0.001655
-  12 H       1.955437   3.624372  -0.278209    0.004805  -0.004291  -0.003468
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   3 energy=       -156.362020
- string: running bead                     4
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    598.9
-   Time prior to 1st pass:    598.9
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215007
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.943D+05 #integrals = 8.817D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1146615
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3231714070 -2.77D+02  7.29D-04  8.62D-04   599.5
- d= 0,ls=0.0,diis     2   -156.3233302372 -1.59D-04  3.19D-04  1.36D-04   599.8
- d= 0,ls=0.0,diis     3   -156.3233355314 -5.29D-06  1.51D-04  1.01D-04   600.1
- d= 0,ls=0.0,diis     4   -156.3233480796 -1.25D-05  3.55D-05  4.80D-06   600.4
- d= 0,ls=0.0,diis     5   -156.3233486699 -5.90D-07  1.01D-05  3.12D-07   600.6
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3233487134 -4.35D-08  1.94D-06  5.50D-09   600.9
- d= 0,ls=0.0,diis     7   -156.3233487142 -8.22D-10  7.52D-07  4.55D-10   601.2
-
-
-         Total DFT energy =     -156.323348714176
-      One electron energy =     -447.106738094315
-           Coulomb energy =      194.806656974865
-    Exchange-Corr. energy =      -24.590717332289
- Nuclear repulsion energy =      120.567449737563
-
- Numeric. integr. density =       32.000025891175
-
-     Total iterative time =      2.3s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009380D+01
-              MO Center=  5.1D-02,  1.5D+00, -2.2D-02, r^2= 2.9D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985396  10 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.212429D-01
-              MO Center=  1.1D-01,  4.5D-02,  1.7D-02, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.365882   2 C  s                30      0.255798   6 C  s         
-     6      0.193801   1 C  s                10     -0.163704   2 C  s         
-    11      0.163329   2 C  s                45      0.163760  10 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.957130D-01
-              MO Center= -6.5D-01, -5.1D-01,  9.8D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.558990   1 C  s                30     -0.301657   6 C  s         
-     1     -0.182753   1 C  s                 2      0.172789   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.741831D-01
-              MO Center=  3.6D-01,  4.7D-01,  1.9D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.421801  10 C  s                30      0.400601   6 C  s         
-    13     -0.198135   2 C  py               41     -0.170667  10 C  s         
-    40      0.164043  10 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.170596D-01
-              MO Center=  2.2D-01,  2.6D-01,  7.5D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.477135   2 C  s                45     -0.279822  10 C  s         
-    30     -0.247070   6 C  s                43     -0.184614  10 C  py        
-     6     -0.183326   1 C  s                27     -0.165250   6 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.660548D-01
-              MO Center=  2.5D-01, -2.1D-01,  4.0D-03, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.185143   6 C  pz               42     -0.171567  10 C  px        
-    34      0.154003   7 H  s         
-
- Vector   10  Occ=2.000000D+00  E=-4.449547D-01
-              MO Center= -3.5D-02,  2.6D-01,  1.1D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.227706  10 C  py               13      0.220827   2 C  py        
-     3     -0.187058   1 C  px               27      0.182397   6 C  px        
-    45     -0.164829  10 C  s                17      0.161523   2 C  py        
-
- Vector   11  Occ=2.000000D+00  E=-4.337351D-01
-              MO Center= -2.0D-01,  6.6D-02,  2.1D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.214277  10 C  px               29      0.167159   6 C  pz        
-     5      0.165534   1 C  pz               23      0.151430   5 H  s         
-     4     -0.150295   1 C  py        
-
- Vector   12  Occ=2.000000D+00  E=-3.936554D-01
-              MO Center= -7.4D-01, -5.8D-01, -9.6D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.303416   1 C  pz                9      0.242375   1 C  pz        
-    19     -0.214600   3 H  s                20     -0.202210   3 H  s         
-    29     -0.161629   6 C  pz        
-
- Vector   13  Occ=2.000000D+00  E=-3.738530D-01
-              MO Center= -4.0D-01,  8.5D-02,  1.9D-01, r^2= 3.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.269859   1 C  py               42      0.222506  10 C  px        
-     8      0.212538   1 C  py               23     -0.186472   5 H  s         
-    24     -0.183339   5 H  s                51      0.171225  12 H  s         
-    52      0.167720  12 H  s                46      0.161259  10 C  px        
-
- Vector   14  Occ=2.000000D+00  E=-3.540585D-01
-              MO Center=  5.1D-01, -3.8D-01,  1.3D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.222961   1 C  px               28      0.217788   6 C  py        
-    37      0.209713   8 H  s                36      0.195878   8 H  s         
-    13     -0.188236   2 C  py               32      0.175965   6 C  py        
-    27      0.173871   6 C  px                7      0.170463   1 C  px        
-    35     -0.156736   7 H  s                43      0.152462  10 C  py        
-
- Vector   15  Occ=2.000000D+00  E=-3.225825D-01
-              MO Center=  2.2D-01,  4.5D-02,  2.8D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.266076   2 C  px               16      0.202857   2 C  px        
-    28      0.196561   6 C  py               27     -0.183493   6 C  px        
-     3     -0.164065   1 C  px               29      0.153891   6 C  pz        
-    50      0.154416  11 H  s                32      0.152888   6 C  py        
-
- Vector   16  Occ=2.000000D+00  E=-2.258820D-01
-              MO Center=  1.2D-01,  6.6D-01, -1.3D-02, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.375445  10 C  pz               44      0.342936  10 C  pz        
-    18      0.316204   2 C  pz               14      0.284078   2 C  pz        
-    33     -0.167431   6 C  pz               29     -0.165805   6 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.121982D-02
-              MO Center= -8.3D-02,  5.5D-01,  1.4D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.658297   2 C  pz               48     -0.599836  10 C  pz        
-    20      0.447418   3 H  s                14      0.376165   2 C  pz        
-    39      0.358883   9 H  s                44     -0.310159  10 C  pz        
-     6     -0.206998   1 C  s                 9      0.162458   1 C  pz        
-    37     -0.156928   8 H  s         
-
- Vector   18  Occ=0.000000D+00  E= 1.053197D-01
-              MO Center=  3.7D-01, -6.4D-01, -1.4D-01, r^2= 4.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.205155   6 C  s                 6      0.967764   1 C  s         
-    39     -0.885606   9 H  s                35     -0.732627   7 H  s         
-    24     -0.669762   5 H  s                20     -0.489976   3 H  s         
-    45      0.454006  10 C  s                52     -0.429014  12 H  s         
-    15      0.397713   2 C  s                37     -0.397242   8 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.474235D-01
-              MO Center=  2.7D-01,  1.3D-01,  5.3D-02, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.961084   4 H  s                37      0.896381   8 H  s         
-     6     -0.845280   1 C  s                52      0.687155  12 H  s         
-    39     -0.662049   9 H  s                45     -0.576055  10 C  s         
-    32     -0.528070   6 C  py               31     -0.493444   6 C  px        
-    35     -0.483666   7 H  s                47     -0.447832  10 C  py        
-
- Vector   20  Occ=0.000000D+00  E= 1.671620D-01
-              MO Center=  1.0D-01,  3.8D-01,  7.5D-02, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.031002  11 H  s                35      0.744483   7 H  s         
-    46      0.704533  10 C  px               52     -0.630940  12 H  s         
-    37     -0.616028   8 H  s                22      0.595544   4 H  s         
-    33     -0.589993   6 C  pz               39     -0.588257   9 H  s         
-     7      0.573267   1 C  px               32      0.410861   6 C  py        
-
- Vector   21  Occ=0.000000D+00  E= 1.715962D-01
-              MO Center= -2.7D-01, -3.6D-01,  3.5D-02, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.074102   5 H  s                39     -0.840213   9 H  s         
-    52      0.784606  12 H  s                22     -0.711277   4 H  s         
-    30      0.697615   6 C  s                 8      0.554023   1 C  py        
-    33     -0.545740   6 C  pz                7     -0.534662   1 C  px        
-    45     -0.534927  10 C  s                 9     -0.512192   1 C  pz        
-
- Vector   22  Occ=0.000000D+00  E= 1.790945D-01
-              MO Center= -5.9D-01, -6.0D-01, -6.0D-02, r^2= 5.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.835297   1 C  s                20     -1.121750   3 H  s         
-    24     -0.941048   5 H  s                30     -0.902359   6 C  s         
-    45     -0.655203  10 C  s                35      0.581989   7 H  s         
-    52      0.499676  12 H  s                50      0.492831  11 H  s         
-    37      0.483177   8 H  s                22     -0.431020   4 H  s         
-
- Vector   23  Occ=0.000000D+00  E= 2.012142D-01
-              MO Center=  8.4D-01,  3.7D-01,  1.7D-01, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.393593   6 C  s                45     -1.377130  10 C  s         
-    37     -1.061770   8 H  s                50      0.926531  11 H  s         
-    35     -0.841283   7 H  s                52      0.790755  12 H  s         
-    33      0.660200   6 C  pz               17      0.413301   2 C  py        
-    15     -0.365909   2 C  s                39      0.359200   9 H  s         
-
- Vector   24  Occ=0.000000D+00  E= 2.099622D-01
-              MO Center= -8.8D-01, -6.0D-01, -1.9D-01, r^2= 4.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.288239   3 H  s                 9      1.131839   1 C  pz        
-    22     -0.901605   4 H  s                39     -0.658161   9 H  s         
-    24     -0.619402   5 H  s                45     -0.622495  10 C  s         
-    35      0.549973   7 H  s                15      0.546065   2 C  s         
-    33     -0.506299   6 C  pz               30     -0.427716   6 C  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.349859D-01
-              MO Center= -1.2D-01,  8.9D-02,  2.3D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.993893  11 H  s                32     -0.931289   6 C  py        
-    22     -0.876850   4 H  s                35     -0.871452   7 H  s         
-    24      0.853763   5 H  s                 8      0.756925   1 C  py        
-    37      0.721265   8 H  s                46      0.679169  10 C  px        
-    30     -0.620737   6 C  s                52     -0.590481  12 H  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.570726D-01
-              MO Center= -2.3D-01, -3.5D-01,  8.0D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.777782   2 C  s                 6     -1.196809   1 C  s         
-    31      1.092370   6 C  px                7     -0.933027   1 C  px        
-    30     -0.929565   6 C  s                 8     -0.734084   1 C  py        
-    17     -0.696005   2 C  py               45     -0.671738  10 C  s         
-    37     -0.482445   8 H  s                47      0.395815  10 C  py        
-
- Vector   27  Occ=0.000000D+00  E= 3.373543D-01
-              MO Center=  2.1D-01,  3.0D-01,  2.0D-04, r^2= 4.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.217196   2 C  px               46     -1.453284  10 C  px        
-    30     -1.262185   6 C  s                52      1.210039  12 H  s         
-    31      1.050851   6 C  px               50     -1.039072  11 H  s         
-     6      1.012965   1 C  s                 8      0.899316   1 C  py        
-    32     -0.869305   6 C  py                7      0.796318   1 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.066120D-01
-              MO Center=  5.0D-02,  1.2D+00,  2.0D-03, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.994872   2 C  py               45     -2.949208  10 C  s         
-    47      2.664657  10 C  py               15      2.304370   2 C  s         
-     7      0.847128   1 C  px               31     -0.739840   6 C  px        
-     6      0.561807   1 C  s                37      0.551951   8 H  s         
-    48     -0.483597  10 C  pz               22      0.442386   4 H  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.499628D-01
-              MO Center= -5.5D-02, -6.0D-01,  4.2D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.706258   6 C  px                8      0.601268   1 C  py        
-    27     -0.451716   6 C  px                3      0.420419   1 C  px        
-     7     -0.421701   1 C  px               21     -0.349765   4 H  s         
-    15      0.334944   2 C  s                36     -0.333826   8 H  s         
-    43      0.333564  10 C  py                4     -0.312280   1 C  py        
-
-
- center of mass
- --------------
- x =  -0.02891124 y =   0.08800252 z =   0.11813703
-
- moments of inertia (a.u.)
- ------------------
-         196.154305075836         -11.880817998324          13.607669730608
-         -11.880817998324         209.793972525737           7.914944539541
-          13.607669730608           7.914944539541         379.048518261981
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.084669      0.527022      0.527022     -1.138713
-     1   0 1 0     -0.198478     -0.931871     -0.931871      1.665265
-     1   0 0 1     -0.074175     -1.664118     -1.664118      3.254060
-
-     2   2 0 0    -19.030533    -73.615428    -73.615428    128.200324
-     2   1 1 0      0.381486     -3.892367     -3.892367      8.166220
-     2   1 0 1      0.200573      4.279462      4.279462     -8.358351
-     2   0 2 0    -19.789065    -68.418149    -68.418149    117.047233
-     2   0 1 1     -0.635125      2.385648      2.385648     -5.406421
-     2   0 0 2    -20.882363    -16.815401    -16.815401     12.748440
-
-
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.437714  -1.295987   0.299479    0.002561  -0.004512  -0.005308
-   2 C      -0.047841   0.293693   0.369803    0.006172  -0.008888  -0.014289
-   3 H      -2.878614  -1.985803  -1.627336   -0.004914  -0.004665  -0.003835
-   4 H      -3.998743  -0.123516   0.936349    0.008241   0.001714  -0.001516
-   5 H      -2.269985  -2.984788   1.495467    0.000759  -0.003892  -0.001791
-   6 C       2.309133  -1.223245  -0.065454    0.005495  -0.008314   0.002426
-   7 H       2.363934  -2.998851   1.067695    0.004121  -0.003416   0.026716
-   8 H       4.064098  -0.182738   0.293966    0.004364  -0.001890   0.002743
-   9 H       1.646680  -0.902189  -2.060499   -0.042636   0.050671   0.008567
-  10 C       0.096930   2.772378  -0.042175    0.004618  -0.003556  -0.017055
-  11 H      -1.548525   3.949634   0.107703    0.004743  -0.008402   0.006417
-  12 H       1.959391   3.612487  -0.329199    0.006477  -0.004850  -0.003074
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   4 energy=       -156.323349
- string: running bead                     5
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    601.9
-   Time prior to 1st pass:    601.9
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215007
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.943D+05 #integrals = 8.815D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1146615
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2278277529 -2.76D+02  8.16D-04  6.27D-04   602.6
- d= 0,ls=0.0,diis     2   -156.2279845432 -1.57D-04  3.00D-04  3.47D-05   602.9
- d= 0,ls=0.0,diis     3   -156.2279753870  9.16D-06  2.00D-04  1.06D-04   603.2
- d= 0,ls=0.0,diis     4   -156.2279903829 -1.50D-05  4.11D-05  4.85D-06   603.4
- d= 0,ls=0.0,diis     5   -156.2279910759 -6.93D-07  1.36D-05  2.89D-07   603.7
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2279911162 -4.03D-08  3.20D-06  1.90D-08   604.0
- d= 0,ls=0.0,diis     7   -156.2279911192 -3.02D-09  1.07D-06  6.98D-10   604.3
-
-
-         Total DFT energy =     -156.227991119221
-      One electron energy =     -446.070010220637
-           Coulomb energy =      194.191995053887
-    Exchange-Corr. energy =      -24.523012741060
- Nuclear repulsion energy =      120.173036788590
-
- Numeric. integr. density =       31.999990068006
-
-     Total iterative time =      2.4s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009065D+01
-              MO Center=  5.2D-02,  1.5D+00, -1.1D-01, r^2= 2.9D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985555  10 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.410659D-01
-              MO Center=  1.2D-01,  5.1D-02, -4.1D-02, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.450427   2 C  s                30      0.184325   6 C  s         
-    10     -0.173845   2 C  s                 6      0.172628   1 C  s         
-    11      0.164216   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-7.025351D-01
-              MO Center= -8.0D-01, -4.6D-01,  1.1D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.572348   1 C  s                30     -0.201708   6 C  s         
-     1     -0.188254   1 C  s                 2      0.178607   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.660453D-01
-              MO Center=  4.3D-01,  4.2D-01,  6.0D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.410217  10 C  s                30      0.402121   6 C  s         
-    13     -0.201260   2 C  py               41     -0.162138  10 C  s         
-    40      0.157965  10 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.313930D-01
-              MO Center=  4.8D-01,  9.6D-02,  9.2D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.459081   2 C  s                30     -0.331468   6 C  s         
-    45     -0.296198  10 C  s                 6     -0.163963   1 C  s         
-    27     -0.156869   6 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.755630D-01
-              MO Center= -1.3D-01, -1.3D-01,  1.2D-03, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.177111   2 C  px               42      0.172063  10 C  px        
-    15     -0.167307   2 C  s                 3     -0.152331   1 C  px        
-
- Vector   10  Occ=2.000000D+00  E=-4.485434D-01
-              MO Center= -5.5D-02,  1.4D-01,  1.4D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.208263   2 C  py               43     -0.203744  10 C  py        
-    27      0.191056   6 C  px               45     -0.191468  10 C  s         
-     4      0.179323   1 C  py               17      0.171949   2 C  py        
-     3     -0.156793   1 C  px        
-
- Vector   11  Occ=2.000000D+00  E=-4.310768D-01
-              MO Center= -6.3D-01, -2.2D-01,  4.3D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.281442   1 C  pz                9      0.221289   1 C  pz        
-    19     -0.155267   3 H  s                42      0.152742  10 C  px        
-
- Vector   12  Occ=2.000000D+00  E=-3.842304D-01
-              MO Center= -5.3D-01,  1.7D-02,  5.6D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.234109  10 C  py               13      0.220056   2 C  py        
-     4     -0.194492   1 C  py               21     -0.172859   4 H  s         
-    22     -0.169803   4 H  s                 8     -0.154823   1 C  py        
-
- Vector   13  Occ=2.000000D+00  E=-3.756093D-01
-              MO Center=  5.6D-02,  1.4D-01,  1.6D-01, r^2= 4.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.244146  10 C  px                4      0.194186   1 C  py        
-    46      0.177431  10 C  px               28     -0.170574   6 C  py        
-     8      0.155289   1 C  py               51      0.155154  12 H  s         
-    23     -0.150914   5 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.588604D-01
-              MO Center=  2.1D-01, -1.3D-01,  1.2D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.219059   1 C  px                7      0.171319   1 C  px        
-    37      0.170226   8 H  s                28      0.163671   6 C  py        
-    12     -0.159651   2 C  px               13     -0.157764   2 C  py        
-    36      0.155145   8 H  s         
-
- Vector   15  Occ=2.000000D+00  E=-3.385263D-01
-              MO Center=  1.1D-01, -8.1D-02, -4.2D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.231558   2 C  px               39     -0.193839   9 H  s         
-    14      0.180520   2 C  pz               27     -0.179320   6 C  px        
-    16      0.173511   2 C  px               28      0.162495   6 C  py        
-    18      0.156790   2 C  pz        
-
- Vector   16  Occ=2.000000D+00  E=-1.745059D-01
-              MO Center=  5.4D-01,  4.2D-01, -1.5D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.429692  10 C  pz               33     -0.388893   6 C  pz        
-    44      0.339538  10 C  pz               29     -0.287410   6 C  pz        
-    18      0.190734   2 C  pz               39      0.175623   9 H  s         
-    30      0.168662   6 C  s         
-
- Vector   17  Occ=0.000000D+00  E= 1.237688D-02
-              MO Center=  5.7D-01,  1.1D-01, -2.9D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.623395   6 C  s                39     -0.583948   9 H  s         
-    33     -0.483172   6 C  pz               48     -0.463867  10 C  pz        
-    45      0.320329  10 C  s                18      0.316873   2 C  pz        
-    29     -0.273158   6 C  pz               44     -0.272495  10 C  pz        
-    35     -0.266018   7 H  s                14      0.196117   2 C  pz        
-
- Vector   18  Occ=0.000000D+00  E= 3.547934D-02
-              MO Center=  1.0D-01, -3.1D-03, -5.6D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.062044   9 H  s                18      0.717082   2 C  pz        
-    20      0.530708   3 H  s                14      0.347908   2 C  pz        
-    15     -0.337496   2 C  s                 6     -0.299741   1 C  s         
-    48     -0.287995  10 C  pz               30     -0.244892   6 C  s         
-     9      0.193168   1 C  pz               38      0.167894   9 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.279631D-01
-              MO Center= -3.2D-01, -1.3D-01,  2.9D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.376717   1 C  s                24     -0.854115   5 H  s         
-    22     -0.846716   4 H  s                37     -0.657603   8 H  s         
-    52     -0.660230  12 H  s                45      0.604736  10 C  s         
-    30      0.552398   6 C  s                47      0.494568  10 C  py        
-    35     -0.476992   7 H  s                50     -0.478321  11 H  s         
-
- Vector   20  Occ=0.000000D+00  E= 1.600756D-01
-              MO Center=  3.2D-03, -8.0D-01,  4.1D-01, r^2= 5.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.046028   7 H  s                24      0.895728   5 H  s         
-     8      0.840967   1 C  py               22     -0.814245   4 H  s         
-    32      0.793733   6 C  py               37     -0.758615   8 H  s         
-     6      0.436169   1 C  s                33     -0.379452   6 C  pz        
-    15     -0.331106   2 C  s                 9     -0.274191   1 C  pz        
-
- Vector   21  Occ=0.000000D+00  E= 1.644487D-01
-              MO Center= -5.1D-01,  3.5D-01,  2.3D-01, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.939528  11 H  s                22      0.832528   4 H  s         
-     7      0.814270   1 C  px               52     -0.800340  12 H  s         
-    46      0.739541  10 C  px               24     -0.710931   5 H  s         
-     6      0.467005   1 C  s                35      0.431359   7 H  s         
-    15     -0.387454   2 C  s                16      0.388367   2 C  px        
-
- Vector   22  Occ=0.000000D+00  E= 1.766566D-01
-              MO Center= -3.1D-01, -2.9D-01, -1.4D-01, r^2= 6.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.706586   1 C  s                20     -1.151475   3 H  s         
-    30     -0.793090   6 C  s                52      0.727303  12 H  s         
-    37      0.702464   8 H  s                45     -0.693239  10 C  s         
-    24     -0.680918   5 H  s                22     -0.527241   4 H  s         
-    35      0.497516   7 H  s                31     -0.391097   6 C  px        
-
- Vector   23  Occ=0.000000D+00  E= 1.992340D-01
-              MO Center=  7.2D-01, -7.0D-02,  1.6D-01, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.714790   6 C  s                45     -1.041830  10 C  s         
-    37     -1.007742   8 H  s                35     -0.941831   7 H  s         
-    50      0.723572  11 H  s                52      0.669868  12 H  s         
-    15     -0.651906   2 C  s                20     -0.609504   3 H  s         
-     9     -0.522996   1 C  pz               17      0.393638   2 C  py        
-
- Vector   24  Occ=0.000000D+00  E= 2.060518D-01
-              MO Center= -9.2D-01,  1.4D-01, -1.4D-01, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.370691  10 C  s                20     -1.192609   3 H  s         
-     9     -1.084071   1 C  pz               50     -0.837683  11 H  s         
-    22      0.797243   4 H  s                52     -0.658726  12 H  s         
-    24      0.640338   5 H  s                15     -0.531365   2 C  s         
-    18      0.440301   2 C  pz               39      0.405959   9 H  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.407646D-01
-              MO Center= -3.4D-01, -4.8D-02,  1.8D-01, r^2= 4.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.578149   2 C  s                 6     -1.000751   1 C  s         
-     7     -0.998266   1 C  px               50      0.833510  11 H  s         
-    30     -0.817487   6 C  s                31      0.786131   6 C  px        
-    45     -0.773883  10 C  s                46      0.606255  10 C  px        
-    17     -0.517028   2 C  py               24      0.491808   5 H  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.439999D-01
-              MO Center=  2.4D-01,  1.1D-02,  2.7D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37     -1.007640   8 H  s                35      0.990196   7 H  s         
-    15      0.978629   2 C  s                 8     -0.892895   1 C  py        
-    32      0.836694   6 C  py               22      0.794069   4 H  s         
-    50     -0.761360  11 H  s                52      0.760093  12 H  s         
-    24     -0.651841   5 H  s                46     -0.630657  10 C  px        
-
- Vector   27  Occ=0.000000D+00  E= 3.452395D-01
-              MO Center=  3.3D-01,  1.7D-01,  7.3D-02, r^2= 4.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.306418   2 C  px               30     -1.349829   6 C  s         
-    46     -1.334561  10 C  px               32     -1.188009   6 C  py        
-    15      1.100337   2 C  s                31      1.033771   6 C  px        
-    52      1.026118  12 H  s                50     -0.992595  11 H  s         
-     6      0.939131   1 C  s                 7      0.851093   1 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 3.983761D-01
-              MO Center=  1.4D-01,  9.4D-01, -3.3D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.830364   2 C  py               45     -2.439086  10 C  s         
-    47      2.367243  10 C  py               15      1.573672   2 C  s         
-    31     -1.158660   6 C  px               37      0.742106   8 H  s         
-     7      0.706870   1 C  px               30      0.677987   6 C  s         
-    52     -0.488106  12 H  s                22      0.466077   4 H  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.460634D-01
-              MO Center= -1.9D-01, -4.1D-01,  4.4D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.539067   1 C  py               31      0.475098   6 C  px        
-     7     -0.470283   1 C  px               47     -0.422136  10 C  py        
-     3      0.411964   1 C  px               43      0.410803  10 C  py        
-    27     -0.407711   6 C  px               21     -0.372731   4 H  s         
-     4     -0.321958   1 C  py               32      0.297800   6 C  py        
-
-
- center of mass
- --------------
- x =  -0.01024094 y =   0.07078459 z =   0.10270771
-
- moments of inertia (a.u.)
- ------------------
-         196.607537966981         -10.799866004667           6.287928065357
-         -10.799866004667         213.082614351324          19.204843789729
-           6.287928065357          19.204843789729         381.978008066547
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.259293      0.311290      0.311290     -0.881874
-     1   0 1 0     -0.230813     -0.881288     -0.881288      1.531762
-     1   0 0 1     -0.028804     -1.485046     -1.485046      2.941288
-
-     2   2 0 0    -19.353813    -74.258962    -74.258962    129.164111
-     2   1 1 0      0.788549     -3.710262     -3.710262      8.209072
-     2   1 0 1      0.188774      2.074109      2.074109     -3.959444
-     2   0 2 0    -20.522947    -68.594995    -68.594995    116.667042
-     2   0 1 1     -0.641754      5.747726      5.747726    -12.137206
-     2   0 0 2    -20.998006    -17.047294    -17.047294     13.096583
-
-
- Parallel integral file used      23 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.441115  -1.296831   0.297809    0.001555  -0.003576  -0.002900
-   2 C       0.022154   0.215186   0.235574    0.011419  -0.019452  -0.008848
-   3 H      -2.988952  -1.934273  -1.604894   -0.002447  -0.001694  -0.002611
-   4 H      -3.940516  -0.086828   1.025651    0.003583   0.000705  -0.001219
-   5 H      -2.269189  -2.986306   1.485465   -0.000721  -0.002968  -0.001092
-   6 C       2.372988  -1.275213   0.146101    0.004098  -0.004770   0.023006
-   7 H       2.389883  -3.077752   1.203199    0.003558  -0.003326   0.022985
-   8 H       4.106184  -0.179531   0.309413    0.002126   0.000437  -0.000372
-   9 H       1.088927  -0.191228  -2.081397   -0.040255   0.052468  -0.013910
-  10 C       0.098827   2.764149  -0.210185    0.005679  -0.006177  -0.024199
-  11 H      -1.540111   3.903521   0.124230    0.006981  -0.006722   0.009482
-  12 H       1.954777   3.640416  -0.336171    0.004425  -0.004926  -0.000322
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   5 energy=       -156.227991
- string: running bead                     6
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    605.0
-   Time prior to 1st pass:    605.0
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215007
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.943D+05 #integrals = 8.827D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1146615
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2263076401 -2.76D+02  8.05D-04  6.18D-04   605.7
- d= 0,ls=0.0,diis     2   -156.2264599377 -1.52D-04  2.54D-04  2.64D-05   606.0
- d= 0,ls=0.0,diis     3   -156.2264537028  6.23D-06  1.75D-04  7.66D-05   606.3
- d= 0,ls=0.0,diis     4   -156.2264643475 -1.06D-05  4.06D-05  4.65D-06   606.6
- d= 0,ls=0.0,diis     5   -156.2264650143 -6.67D-07  1.22D-05  2.62D-07   606.9
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2264650501 -3.58D-08  2.93D-06  1.53D-08   607.2
- d= 0,ls=0.0,diis     7   -156.2264650525 -2.37D-09  8.89D-07  6.15D-10   607.5
-
-
-         Total DFT energy =     -156.226465052515
-      One electron energy =     -446.031892644378
-           Coulomb energy =      194.171634722933
-    Exchange-Corr. energy =      -24.522898455763
- Nuclear repulsion energy =      120.156691324693
-
- Numeric. integr. density =       31.999983532240
-
-     Total iterative time =      2.5s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009097D+01
-              MO Center=  1.3D+00, -6.7D-01,  2.3D-01, r^2= 2.9D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985558   6 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.414380D-01
-              MO Center=  9.7D-02,  9.0D-02, -5.0D-02, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.452407   2 C  s                45      0.182406  10 C  s         
-    10     -0.174065   2 C  s                 6      0.172531   1 C  s         
-    11      0.164298   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-7.027023D-01
-              MO Center= -8.4D-01, -4.0D-01,  9.9D-02, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.572348   1 C  s                45     -0.200107  10 C  s         
-     1     -0.188337   1 C  s                 2      0.178717   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.658565D-01
-              MO Center=  5.5D-01,  2.0D-01,  9.5D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.409878   6 C  s                45     -0.401494  10 C  s         
-    13     -0.175639   2 C  py               26      0.161971   6 C  s         
-    25     -0.157845   6 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.318232D-01
-              MO Center=  3.1D-01,  4.0D-01,  4.2D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.458325   2 C  s                45     -0.332550  10 C  s         
-    30     -0.297567   6 C  s                43     -0.182300  10 C  py        
-     6     -0.163075   1 C  s         
-
- Vector    9  Occ=2.000000D+00  E=-4.757446D-01
-              MO Center= -1.9D-01, -2.2D-02, -1.7D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.187966   1 C  px               15      0.168935   2 C  s         
-
- Vector   10  Occ=2.000000D+00  E=-4.486193D-01
-              MO Center=  5.8D-02, -5.9D-02,  1.7D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.219994   1 C  py               27      0.200269   6 C  px        
-    30      0.191235   6 C  s                42     -0.166218  10 C  px        
-     8      0.155328   1 C  py               12     -0.150661   2 C  px        
-
- Vector   11  Occ=2.000000D+00  E=-4.312333D-01
-              MO Center= -5.4D-01, -3.8D-01,  6.8D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.259437   1 C  pz                9      0.204958   1 C  pz        
-    28      0.179671   6 C  py               19     -0.155738   3 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.838911D-01
-              MO Center= -2.8D-01, -4.2D-01,  1.3D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.195359   1 C  pz               28     -0.177840   6 C  py        
-    23      0.173263   5 H  s                24      0.170473   5 H  s         
-    27      0.170006   6 C  px                9      0.159439   1 C  pz        
-    12     -0.157617   2 C  px               43     -0.157936  10 C  py        
-
- Vector   13  Occ=2.000000D+00  E=-3.757313D-01
-              MO Center=  1.2D-01,  5.9D-02,  1.7D-01, r^2= 4.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.224372  10 C  px               28     -0.200027   6 C  py        
-     4      0.195433   1 C  py               46      0.166809  10 C  px        
-     8      0.156112   1 C  py               36     -0.153101   8 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.591973D-01
-              MO Center= -2.5D-02,  2.8D-01,  5.1D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.229705   2 C  px                3      0.223651   1 C  px        
-    42      0.205407  10 C  px                7      0.177679   1 C  px        
-    27      0.173572   6 C  px               52      0.166035  12 H  s         
-    46      0.162694  10 C  px               51      0.151526  12 H  s         
-    16     -0.150370   2 C  px        
-
- Vector   15  Occ=2.000000D+00  E=-3.392899D-01
-              MO Center= -2.2D-02,  1.3D-01, -7.9D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.254498   2 C  py               43     -0.203734  10 C  py        
-    39     -0.193524   9 H  s                17      0.191828   2 C  py        
-    44      0.166362  10 C  pz               29      0.152674   6 C  pz        
-
- Vector   16  Occ=2.000000D+00  E=-1.730998D-01
-              MO Center=  6.4D-01,  2.4D-01, -1.2D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.415331   6 C  pz               48     -0.403099  10 C  pz        
-    29      0.321195   6 C  pz               44     -0.310206  10 C  pz        
-    18      0.206958   2 C  pz               39      0.171613   9 H  s         
-    45      0.167241  10 C  s                14      0.150779   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 1.047661D-02
-              MO Center=  4.2D-01,  3.9D-01, -3.5D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.617311  10 C  s                39      0.599060   9 H  s         
-    48      0.484987  10 C  pz               33      0.452185   6 C  pz        
-    30     -0.321506   6 C  s                18     -0.288228   2 C  pz        
-    44      0.274514  10 C  pz               29      0.271985   6 C  pz        
-    50      0.259656  11 H  s                38      0.190627   9 H  s         
-
- Vector   18  Occ=0.000000D+00  E= 3.579629D-02
-              MO Center=  1.1D-01, -3.7D-02, -5.5D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.056219   9 H  s                18      0.734389   2 C  pz        
-    20      0.533906   3 H  s                14      0.352649   2 C  pz        
-    15     -0.348071   2 C  s                 6     -0.296561   1 C  s         
-    33     -0.279892   6 C  pz               45     -0.221057  10 C  s         
-     9      0.204198   1 C  pz               38      0.164466   9 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.278312D-01
-              MO Center= -3.4D-01, -1.1D-01,  2.9D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.376562   1 C  s                22     -0.852889   4 H  s         
-    24     -0.851383   5 H  s                37     -0.657495   8 H  s         
-    52     -0.654557  12 H  s                30      0.603719   6 C  s         
-    45      0.556991  10 C  s                47      0.526086  10 C  py        
-    50     -0.482032  11 H  s                35     -0.479309   7 H  s         
-
- Vector   20  Occ=0.000000D+00  E= 1.603663D-01
-              MO Center= -7.6D-01,  4.8D-01,  2.1D-01, r^2= 5.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.030338  11 H  s                22      0.916894   4 H  s         
-    24     -0.830099   5 H  s                46      0.814040  10 C  px        
-    52     -0.756254  12 H  s                 7      0.699161   1 C  px        
-     8     -0.571372   1 C  py                6      0.424791   1 C  s         
-    15     -0.331102   2 C  s                47     -0.306270  10 C  py        
-
- Vector   21  Occ=0.000000D+00  E= 1.643607D-01
-              MO Center= -6.2D-03, -5.0D-01,  3.7D-01, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.948280   7 H  s                 8      0.843804   1 C  py        
-    24      0.806007   5 H  s                37     -0.793268   8 H  s         
-    22     -0.705555   4 H  s                32      0.683678   6 C  py        
-     6      0.508265   1 C  s                50      0.452263  11 H  s         
-    15     -0.405901   2 C  s                33     -0.316163   6 C  pz        
-
- Vector   22  Occ=0.000000D+00  E= 1.766512D-01
-              MO Center= -3.9D-01, -1.3D-01, -1.7D-01, r^2= 6.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.705861   1 C  s                20     -1.152437   3 H  s         
-    45     -0.781323  10 C  s                37      0.741764   8 H  s         
-    30     -0.700633   6 C  s                52      0.699819  12 H  s         
-    22     -0.664283   4 H  s                24     -0.543369   5 H  s         
-    50      0.491422  11 H  s                31     -0.429885   6 C  px        
-
- Vector   23  Occ=0.000000D+00  E= 1.996138D-01
-              MO Center=  3.2D-01,  7.2D-01,  5.1D-02, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.726381  10 C  s                30     -1.068912   6 C  s         
-    52     -1.014058  12 H  s                50     -0.951018  11 H  s         
-    35      0.734663   7 H  s                37      0.685958   8 H  s         
-    15     -0.626197   2 C  s                20     -0.579285   3 H  s         
-     9     -0.521034   1 C  pz               17     -0.416482   2 C  py        
-
- Vector   24  Occ=0.000000D+00  E= 2.058758D-01
-              MO Center= -4.0D-01, -8.6D-01,  1.1D-02, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.350561   6 C  s                20     -1.207453   3 H  s         
-     9     -1.109772   1 C  pz               35     -0.822390   7 H  s         
-    24      0.805079   5 H  s                22      0.641379   4 H  s         
-    37     -0.641068   8 H  s                15     -0.555384   2 C  s         
-    39      0.418740   9 H  s                18      0.402504   2 C  pz        
-
- Vector   25  Occ=0.000000D+00  E= 2.404150D-01
-              MO Center= -2.6D-01, -2.0D-01,  2.0D-01, r^2= 4.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.587170   2 C  s                 6     -1.005563   1 C  s         
-    47      0.832234  10 C  py               35      0.823859   7 H  s         
-    45     -0.820604  10 C  s                 8     -0.772573   1 C  py        
-    30     -0.774316   6 C  s                 7     -0.724891   1 C  px        
-    31      0.597890   6 C  px               16     -0.547091   2 C  px        
-
- Vector   26  Occ=0.000000D+00  E= 2.444198D-01
-              MO Center=  9.6D-02,  3.0D-01,  2.3D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    46      1.015036  10 C  px               52     -1.013904  12 H  s         
-    50      1.004403  11 H  s                15      0.949662   2 C  s         
-     7     -0.789343   1 C  px               24      0.784935   5 H  s         
-    35     -0.768878   7 H  s                37      0.766000   8 H  s         
-    32     -0.683847   6 C  py               22     -0.658801   4 H  s         
-
- Vector   27  Occ=0.000000D+00  E= 3.454979D-01
-              MO Center=  2.9D-01,  2.4D-01,  6.4D-02, r^2= 4.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.724231   2 C  py               16      1.536025   2 C  px        
-    47      1.478418  10 C  py               32     -1.423025   6 C  py        
-    45     -1.350330  10 C  s                 7      1.137131   1 C  px        
-    15      1.121447   2 C  s                37      1.016849   8 H  s         
-    35     -0.989015   7 H  s                 6      0.935417   1 C  s         
-
- Vector   28  Occ=0.000000D+00  E= 3.980846D-01
-              MO Center=  8.5D-01, -3.1D-01,  1.7D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.409434   6 C  s                16      2.241852   2 C  px        
-    31      2.201650   6 C  px               17     -1.755410   2 C  py        
-    15      1.530752   2 C  s                32     -0.970215   6 C  py        
-    47     -0.868431  10 C  py                8      0.830848   1 C  py        
-    46     -0.799231  10 C  px               52      0.748231  12 H  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.459917D-01
-              MO Center= -4.6D-01,  6.2D-02, -3.0D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.627187   1 C  py               46     -0.506854  10 C  px        
-     4     -0.482990   1 C  py               31      0.413031   6 C  px        
-    42      0.393460  10 C  px               27     -0.383707   6 C  px        
-    23      0.375093   5 H  s                 9     -0.331578   1 C  pz        
-    21     -0.278670   4 H  s                51      0.264153  12 H  s         
-
-
- center of mass
- --------------
- x =   0.01588043 y =   0.02624284 z =   0.10890733
-
- moments of inertia (a.u.)
- ------------------
-         196.981456500373         -12.279985207104          -2.600996062893
-         -12.279985207104         217.881912542837          34.461948110750
-          -2.600996062893          34.461948110750         377.275053888825
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.329590      0.009999      0.009999     -0.349588
-     1   0 1 0     -0.116881     -0.376186     -0.376186      0.635491
-     1   0 0 1     -0.050929     -1.555493     -1.555493      3.060057
-
-     2   2 0 0    -19.384593    -74.112589    -74.112589    128.840585
-     2   1 1 0      0.717533     -4.247806     -4.247806      9.213146
-     2   1 0 1     -0.407391     -0.723444     -0.723444      1.039496
-     2   0 2 0    -20.185148    -67.218437    -67.218437    114.251727
-     2   0 1 1      0.359227     10.575424     10.575424    -20.791621
-     2   0 0 2    -21.317919    -18.602456    -18.602456     15.886993
-
-
- Parallel integral file used      23 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.434438  -1.307976   0.298934   -0.001879   0.002212  -0.003643
-   2 C       0.135662   0.017235   0.260433   -0.009520   0.017183  -0.013860
-   3 H      -3.007586  -1.900789  -1.609822   -0.002174  -0.001704  -0.002409
-   4 H      -3.922445  -0.064433   1.028128   -0.002634   0.000424  -0.001696
-   5 H      -2.297271  -2.990576   1.479147    0.002400   0.002226  -0.001464
-   6 C       2.381701  -1.267565   0.432710    0.000947   0.002017  -0.025155
-   7 H       2.437830  -3.117550   1.255560   -0.002981   0.010782   0.006881
-   8 H       4.107312  -0.160730   0.270960   -0.001764   0.006065  -0.002108
-   9 H       0.673124   0.540738  -2.196412    0.024383  -0.060251   0.004074
-  10 C       0.125812   2.697861  -0.484500   -0.004820   0.010910   0.019782
-  11 H      -1.526186   3.831556   0.092025   -0.003227   0.009057   0.020206
-  12 H       1.933212   3.659946  -0.304985    0.001267   0.001079  -0.000607
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   6 energy=       -156.226465
- string: running bead                     7
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    608.2
-   Time prior to 1st pass:    608.2
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215007
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.947D+05 #integrals = 8.856D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1146615
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3218378476 -2.77D+02  7.49D-04  8.31D-04   608.9
- d= 0,ls=0.0,diis     2   -156.3219975675 -1.60D-04  3.06D-04  1.23D-04   609.3
- d= 0,ls=0.0,diis     3   -156.3220021819 -4.61D-06  1.45D-04  9.54D-05   609.5
- d= 0,ls=0.0,diis     4   -156.3220140638 -1.19D-05  3.26D-05  3.90D-06   609.8
- d= 0,ls=0.0,diis     5   -156.3220145363 -4.73D-07  9.86D-06  2.99D-07   610.1
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3220145782 -4.19D-08  2.05D-06  6.22D-09   610.4
- d= 0,ls=0.0,diis     7   -156.3220145792 -9.35D-10  8.32D-07  5.59D-10   610.7
-
-
-         Total DFT energy =     -156.322014579150
-      One electron energy =     -447.039589084326
-           Coulomb energy =      194.770379625100
-    Exchange-Corr. energy =      -24.588310171023
- Nuclear repulsion energy =      120.535505051098
-
- Numeric. integr. density =       32.000025398914
-
-     Total iterative time =      2.5s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009379D+01
-              MO Center=  1.3D+00, -6.5D-01,  3.2D-01, r^2= 2.9D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985400   6 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.214951D-01
-              MO Center=  8.1D-02,  1.0D-01,  6.0D-03, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.367049   2 C  s                45      0.255712  10 C  s         
-     6      0.193041   1 C  s                10     -0.163798   2 C  s         
-    11      0.163255   2 C  s                30      0.162938   6 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.957948D-01
-              MO Center= -8.0D-01, -2.6D-01,  5.8D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.559493   1 C  s                45     -0.300504  10 C  s         
-     1     -0.182938   1 C  s                 2      0.172975   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.740298D-01
-              MO Center=  5.7D-01,  1.0D-01,  7.9D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.422166   6 C  s                45     -0.399763  10 C  s         
-    26      0.170845   6 C  s                25     -0.164214   6 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.173000D-01
-              MO Center=  3.1D-01,  1.1D-01,  9.9D-02, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.476294   2 C  s                30     -0.279535   6 C  s         
-    45     -0.249260  10 C  s                 6     -0.182466   1 C  s         
-    43     -0.180201  10 C  py               27     -0.169193   6 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.663242D-01
-              MO Center= -6.1D-02,  3.4D-01, -8.5D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.182233  10 C  py               49      0.153578  11 H  s         
-
- Vector   10  Occ=2.000000D+00  E=-4.450627D-01
-              MO Center=  1.7D-01, -1.0D-01,  1.7D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.204919   1 C  py               12     -0.196553   2 C  px        
-    42     -0.192855  10 C  px               27      0.177183   6 C  px        
-    30      0.165723   6 C  s         
-
- Vector   11  Occ=2.000000D+00  E=-4.332940D-01
-              MO Center= -7.4D-02, -1.8D-01,  6.4D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.216190   6 C  py               44      0.171728  10 C  pz        
-    21      0.152542   4 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.935374D-01
-              MO Center= -8.7D-01, -3.4D-01, -1.3D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.321201   1 C  pz                9      0.255998   1 C  pz        
-    19     -0.214025   3 H  s                20     -0.201711   3 H  s         
-
- Vector   13  Occ=2.000000D+00  E=-3.738727D-01
-              MO Center= -1.7D-01, -3.0D-01,  2.5D-01, r^2= 3.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.208886   6 C  px                3      0.201656   1 C  px        
-     4     -0.197803   1 C  py               21     -0.184842   4 H  s         
-    22     -0.181535   4 H  s                36      0.171137   8 H  s         
-    37      0.167488   8 H  s                 8     -0.160252   1 C  py        
-     7      0.156459   1 C  px        
-
- Vector   14  Occ=2.000000D+00  E=-3.542153D-01
-              MO Center= -8.2D-02,  6.6D-01, -3.6D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.266679  10 C  px               12     -0.236785   2 C  px        
-    46      0.215905  10 C  px               52      0.208690  12 H  s         
-    51      0.194707  12 H  s                 3      0.192768   1 C  px        
-    50     -0.155514  11 H  s                 7      0.151647   1 C  px        
-
- Vector   15  Occ=2.000000D+00  E=-3.226608D-01
-              MO Center=  1.3D-01,  2.0D-01,  7.8D-04, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.301177   2 C  py               17      0.221601   2 C  py        
-    44      0.220013  10 C  pz               43     -0.212078  10 C  py        
-    48      0.182000  10 C  pz               47     -0.160812  10 C  py        
-    35      0.153329   7 H  s         
-
- Vector   16  Occ=2.000000D+00  E=-2.251177D-01
-              MO Center=  6.0D-01, -1.9D-01,  1.2D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.363452   6 C  pz               18      0.330304   2 C  pz        
-    29      0.329913   6 C  pz               14      0.290999   2 C  pz        
-    44     -0.178778  10 C  pz               48     -0.178742  10 C  pz        
-    39      0.151189   9 H  s         
-
- Vector   17  Occ=0.000000D+00  E= 3.130867D-02
-              MO Center=  4.0D-01, -3.1D-01,  1.5D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.635616   2 C  pz               33     -0.583004   6 C  pz        
-    20      0.446340   3 H  s                14      0.367103   2 C  pz        
-    39      0.357693   9 H  s                29     -0.294472   6 C  pz        
-     6     -0.205576   1 C  s                32     -0.182307   6 C  py        
-     9      0.172946   1 C  pz               52     -0.157258  12 H  s         
-
- Vector   18  Occ=0.000000D+00  E= 1.044757D-01
-              MO Center= -3.4D-01,  6.3D-01, -3.6D-01, r^2= 4.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.205416  10 C  s                 6      0.951001   1 C  s         
-    39     -0.904499   9 H  s                50     -0.728202  11 H  s         
-    22     -0.658944   4 H  s                20     -0.487598   3 H  s         
-    30      0.445051   6 C  s                37     -0.418241   8 H  s         
-     7     -0.402555   1 C  px               48     -0.397687  10 C  pz        
-
- Vector   19  Occ=0.000000D+00  E= 1.468703D-01
-              MO Center=  2.4D-01,  1.7D-01,  4.2D-02, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.969206   5 H  s                52      0.890353  12 H  s         
-     6     -0.871581   1 C  s                37      0.687281   8 H  s         
-    39     -0.672321   9 H  s                46     -0.629271  10 C  px        
-    30     -0.583377   6 C  s                31     -0.466972   6 C  px        
-    50     -0.444786  11 H  s                48     -0.440178  10 C  pz        
-
- Vector   20  Occ=0.000000D+00  E= 1.667232D-01
-              MO Center=  3.3D-01,  1.6D-02,  1.2D-01, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.014404   7 H  s                50      0.782019  11 H  s         
-    46      0.651330  10 C  px               32      0.647647   6 C  py        
-    52     -0.636985  12 H  s                37     -0.610472   8 H  s         
-    39     -0.597566   9 H  s                24      0.550074   5 H  s         
-    48     -0.522405  10 C  pz                7      0.442915   1 C  px        
-
- Vector   21  Occ=0.000000D+00  E= 1.714032D-01
-              MO Center= -4.9D-01, -4.9D-02,  1.9D-02, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.096070   4 H  s                 8     -0.856354   1 C  py        
-    39     -0.808881   9 H  s                37      0.785465   8 H  s         
-    24     -0.730380   5 H  s                45      0.691933  10 C  s         
-    47     -0.519749  10 C  py               30     -0.498886   6 C  s         
-    50      0.411274  11 H  s                20     -0.375578   3 H  s         
-
- Vector   22  Occ=0.000000D+00  E= 1.789599D-01
-              MO Center= -8.0D-01, -2.1D-01, -1.3D-01, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.831375   1 C  s                20     -1.132056   3 H  s         
-    22     -0.915605   4 H  s                45     -0.873466  10 C  s         
-    30     -0.670431   6 C  s                50      0.587431  11 H  s         
-    37      0.528196   8 H  s                35      0.484145   7 H  s         
-    52      0.478829  12 H  s                24     -0.449780   5 H  s         
-
- Vector   23  Occ=0.000000D+00  E= 2.008921D-01
-              MO Center=  7.3D-01,  5.8D-01,  1.4D-01, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45     -1.402311  10 C  s                30      1.386098   6 C  s         
-    52      1.058726  12 H  s                35     -0.931733   7 H  s         
-    50      0.841151  11 H  s                37     -0.796463   8 H  s         
-    48     -0.599017  10 C  pz               17      0.477955   2 C  py        
-    15      0.356846   2 C  s                47     -0.342324  10 C  py        
-
- Vector   24  Occ=0.000000D+00  E= 2.097971D-01
-              MO Center= -9.6D-01, -4.7D-01, -2.0D-01, r^2= 4.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.290775   3 H  s                 9      1.182700   1 C  pz        
-    24     -0.905164   5 H  s                39     -0.647936   9 H  s         
-    22     -0.618319   4 H  s                30     -0.616573   6 C  s         
-    15      0.551139   2 C  s                50      0.550494  11 H  s         
-    48     -0.464789  10 C  pz               45     -0.444199  10 C  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.348612D-01
-              MO Center= -3.0D-02, -6.8D-02,  2.6D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.997515   7 H  s                24     -0.866784   5 H  s         
-    50     -0.866078  11 H  s                22      0.856314   4 H  s         
-    46     -0.795782  10 C  px                8     -0.769123   1 C  py        
-    52      0.715611  12 H  s                45     -0.629502  10 C  s         
-    32      0.592697   6 C  py               37     -0.586521   8 H  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.565232D-01
-              MO Center= -4.4D-01,  2.1D-02,  2.6D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.766338   2 C  s                 6     -1.195295   1 C  s         
-     7     -1.093523   1 C  px               47      0.974881  10 C  py        
-    45     -0.916115  10 C  s                16     -0.696961   2 C  px        
-    30     -0.663401   6 C  s                52     -0.493201  12 H  s         
-    46      0.471490  10 C  px                8     -0.451368   1 C  py        
-
- Vector   27  Occ=0.000000D+00  E= 3.373170D-01
-              MO Center=  3.5D-01,  5.3D-02,  3.9D-02, r^2= 4.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.799126   2 C  py               32     -1.314759   6 C  py        
-    47      1.299692  10 C  py               45     -1.268038  10 C  s         
-    16      1.221829   2 C  px               37      1.208334   8 H  s         
-     7      1.163935   1 C  px               35     -1.037160   7 H  s         
-     6      1.009518   1 C  s                31     -0.562748   6 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.067442D-01
-              MO Center=  9.9D-01, -5.0D-01,  2.7D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.941052   6 C  s                16      2.687829   2 C  px        
-    31      2.380003   6 C  px               15      2.298348   2 C  s         
-    17     -1.336345   2 C  py               32     -1.287043   6 C  py        
-     8      0.865621   1 C  py               46     -0.737244  10 C  px        
-     6      0.557150   1 C  s                52      0.554625  12 H  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.495855D-01
-              MO Center= -5.5D-01,  2.7D-01, -9.7D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.616905   1 C  py               47     -0.567078  10 C  py        
-     4     -0.491549   1 C  py               46     -0.453544  10 C  px        
-    42      0.404394  10 C  px               23      0.350865   5 H  s         
-    51      0.332606  12 H  s                15     -0.330291   2 C  s         
-    27     -0.324998   6 C  px                9     -0.320320   1 C  pz        
-
-
- center of mass
- --------------
- x =   0.01965422 y =   0.00512598 z =   0.12967184
-
- moments of inertia (a.u.)
- ------------------
-         194.992091020113         -14.545744314198          -7.810051761273
-         -14.545744314198         223.174060053651          44.394202219352
-          -7.810051761273          44.394202219352         367.334624985772
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.204034      0.088003      0.088003     -0.380039
-     1   0 1 0      0.007975     -0.200207     -0.200207      0.408389
-     1   0 0 1     -0.103918     -1.756255     -1.756255      3.408591
-
-     2   2 0 0    -19.136897    -73.546099    -73.546099    127.955301
-     2   1 1 0      0.371435     -5.026810     -5.026810     10.425054
-     2   1 0 1     -0.290276     -2.223749     -2.223749      4.157222
-     2   0 2 0    -19.407082    -64.844089    -64.844089    110.281096
-     2   0 1 1      0.182736     13.614290     13.614290    -27.045843
-     2   0 0 2    -21.165916    -20.490322    -20.490322     19.814728
-
-
- Parallel integral file used      23 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.432077  -1.305322   0.299894   -0.002033   0.003018  -0.006571
-   2 C       0.149218  -0.050141   0.419664   -0.002612   0.007141  -0.018083
-   3 H      -2.992003  -1.789488  -1.657868   -0.006007  -0.002734  -0.003952
-   4 H      -3.923753  -0.064658   1.038283   -0.002658   0.001946  -0.002765
-   5 H      -2.345738  -3.042539   1.392171    0.005794   0.005587  -0.002109
-   6 C       2.365582  -1.232544   0.596425    0.001997   0.001653  -0.018140
-   7 H       2.474806  -3.150634   1.252476   -0.005205   0.009158   0.003888
-   8 H       4.087906  -0.143596   0.271079   -0.000145   0.007007  -0.004962
-   9 H       0.362677   1.359672  -2.422511    0.019305  -0.060149   0.025157
-  10 C       0.166709   2.567143  -0.671862   -0.004656   0.010729   0.001525
-  11 H      -1.453409   3.741036  -0.013442   -0.004247   0.011304   0.024379
-  12 H       1.912884   3.623786  -0.316316    0.000468   0.005340   0.001632
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   7 energy=       -156.322015
- string: running bead                     8
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    611.4
-   Time prior to 1st pass:    611.4
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215007
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.927D+05 #integrals = 8.823D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1146615
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3618378339 -2.76D+02  4.88D-04  3.78D-04   612.0
- d= 0,ls=0.0,diis     2   -156.3619105780 -7.27D-05  1.16D-04  8.96D-06   612.3
- d= 0,ls=0.0,diis     3   -156.3619108116 -2.34D-07  5.08D-05  1.06D-05   612.6
- d= 0,ls=0.0,diis     4   -156.3619121614 -1.35D-06  1.20D-05  3.29D-07   612.9
- d= 0,ls=0.0,diis     5   -156.3619121901 -2.88D-08  4.99D-06  1.11D-07   613.2
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3619122050 -1.49D-08  9.02D-07  1.10D-09   613.5
- d= 0,ls=0.0,diis     7   -156.3619122052 -1.67D-10  4.06D-07  1.43D-10   613.8
-
-
-         Total DFT energy =     -156.361912205178
-      One electron energy =     -446.072793820483
-           Coulomb energy =      194.310788528589
-    Exchange-Corr. energy =      -24.598784496057
- Nuclear repulsion energy =      119.998877582772
-
- Numeric. integr. density =       31.999976417760
-
-     Total iterative time =      2.4s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009863D+01
-              MO Center=  1.2D+00, -6.3D-01,  3.6D-01, r^2= 3.1D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985184   6 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.089901D-01
-              MO Center=  5.5D-02,  6.1D-02,  3.7D-02, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.338861   2 C  s                45      0.252427  10 C  s         
-     6      0.220481   1 C  s                30      0.187763   6 C  s         
-    11      0.168972   2 C  s                10     -0.162329   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.913511D-01
-              MO Center= -7.4D-01, -1.1D-01,  6.0D-03, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.537019   1 C  s                45     -0.354353  10 C  s         
-     1     -0.175915   1 C  s                 2      0.166522   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.770266D-01
-              MO Center=  4.9D-01,  1.4D-01,  4.2D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.412014   6 C  s                45     -0.399775  10 C  s         
-    26      0.169295   6 C  s                25     -0.161652   6 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.165938D-01
-              MO Center=  3.5D-01, -1.2D-01,  1.3D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.476882   2 C  s                30     -0.283062   6 C  s         
-    45     -0.204434  10 C  s                 6     -0.186129   1 C  s         
-    27     -0.183716   6 C  px               43     -0.157231  10 C  py        
-
- Vector    9  Occ=2.000000D+00  E=-4.528779D-01
-              MO Center=  3.0D-01, -9.2D-02,  1.4D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.238488   6 C  py                3     -0.157600   1 C  px        
-    34     -0.156827   7 H  s         
-
- Vector   10  Occ=2.000000D+00  E=-4.439533D-01
-              MO Center=  1.1D-01, -5.2D-03,  9.2D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.199243   1 C  py               27      0.193243   6 C  px        
-    12     -0.172192   2 C  px               42     -0.170056  10 C  px        
-    51     -0.151864  12 H  s         
-
- Vector   11  Occ=2.000000D+00  E=-4.366244D-01
-              MO Center= -4.0D-01,  3.7D-01, -2.1D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.249169  10 C  pz               38     -0.178129   9 H  s         
-    48      0.176580  10 C  pz               39     -0.158755   9 H  s         
-     5      0.156373   1 C  pz        
-
- Vector   12  Occ=2.000000D+00  E=-3.876269D-01
-              MO Center= -9.6D-01,  3.0D-03, -2.4D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.312050   1 C  pz                9      0.249188   1 C  pz        
-    19     -0.209386   3 H  s                20     -0.197107   3 H  s         
-    44     -0.188094  10 C  pz               48     -0.150617  10 C  pz        
-
- Vector   13  Occ=2.000000D+00  E=-3.721627D-01
-              MO Center= -3.4D-01, -4.1D-01,  2.5D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.218846   1 C  py               27     -0.207907   6 C  px        
-     3     -0.194285   1 C  px                8      0.177378   1 C  py        
-    23     -0.176889   5 H  s                21      0.165944   4 H  s         
-    22      0.163511   4 H  s                24     -0.163187   5 H  s         
-    36     -0.154527   8 H  s                37     -0.153389   8 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.589914D-01
-              MO Center=  6.3D-02,  7.5D-01, -1.1D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.280777  10 C  px               12     -0.236677   2 C  px        
-    46      0.231793  10 C  px               52      0.193199  12 H  s         
-    51      0.190923  12 H  s                 3      0.175015   1 C  px        
-    27      0.158014   6 C  px               50     -0.156698  11 H  s         
-
- Vector   15  Occ=2.000000D+00  E=-3.305586D-01
-              MO Center=  1.9D-01, -2.6D-02,  8.5D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.282701   2 C  py               43     -0.238037  10 C  py        
-    17      0.195148   2 C  py               47     -0.182812  10 C  py        
-    28     -0.170204   6 C  py                4     -0.168512   1 C  py        
-    35      0.167231   7 H  s                44      0.161479  10 C  pz        
-
- Vector   16  Occ=2.000000D+00  E=-2.381436D-01
-              MO Center=  5.6D-01, -2.6D-01,  1.9D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.363920   6 C  pz               29      0.336290   6 C  pz        
-    18      0.315555   2 C  pz               14      0.298832   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.390635D-02
-              MO Center=  4.3D-01, -2.7D-01,  1.7D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.603996   6 C  pz               18      0.585184   2 C  pz        
-    20      0.400062   3 H  s                14      0.357694   2 C  pz        
-    39      0.341127   9 H  s                29     -0.314834   6 C  pz        
-    32     -0.186941   6 C  py               17      0.181546   2 C  py        
-     6     -0.159861   1 C  s                 9      0.153463   1 C  pz        
-
- Vector   18  Occ=0.000000D+00  E= 1.164358D-01
-              MO Center= -3.4D-01,  2.8D-01, -1.1D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.231647   1 C  s                45      1.182963  10 C  s         
-    22     -0.715808   4 H  s                50     -0.657074  11 H  s         
-    39     -0.645464   9 H  s                52     -0.613770  12 H  s         
-    24     -0.605586   5 H  s                30      0.605108   6 C  s         
-    20     -0.584293   3 H  s                37     -0.554620   8 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.565237D-01
-              MO Center=  2.8D-02,  4.8D-01, -4.3D-02, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.905093  12 H  s                46     -0.803796  10 C  px        
-    24      0.726648   5 H  s                50     -0.688443  11 H  s         
-    37      0.676804   8 H  s                39     -0.632420   9 H  s         
-    22     -0.599853   4 H  s                30     -0.510520   6 C  s         
-     8      0.474300   1 C  py               31     -0.462048   6 C  px        
-
- Vector   20  Occ=0.000000D+00  E= 1.690844D-01
-              MO Center=  3.7D-01, -6.0D-01,  3.4D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.111481   7 H  s                37     -0.792912   8 H  s         
-    24      0.783490   5 H  s                32      0.770757   6 C  py        
-     8      0.680232   1 C  py               50      0.427215  11 H  s         
-    52     -0.404650  12 H  s                22     -0.384993   4 H  s         
-    46      0.336585  10 C  px               17      0.304495   2 C  py        
-
- Vector   21  Occ=0.000000D+00  E= 1.815314D-01
-              MO Center= -5.3D-02, -8.9D-02, -2.0D-01, r^2= 5.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.040324   6 C  s                20      0.805380   3 H  s         
-    37     -0.800407   8 H  s                39      0.740766   9 H  s         
-    50     -0.693726  11 H  s                 6     -0.662159   1 C  s         
-    24      0.638374   5 H  s                35     -0.573024   7 H  s         
-    48      0.544889  10 C  pz                8      0.535209   1 C  py        
-
- Vector   22  Occ=0.000000D+00  E= 1.826792D-01
-              MO Center= -8.3D-01,  3.2D-01, -3.2D-01, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.748233   1 C  s                45     -1.544202  10 C  s         
-    39      1.002387   9 H  s                22     -0.947991   4 H  s         
-    20     -0.788632   3 H  s                52      0.666570  12 H  s         
-    24     -0.621182   5 H  s                50      0.509385  11 H  s         
-    48      0.370525  10 C  pz                7     -0.306533   1 C  px        
-
- Vector   23  Occ=0.000000D+00  E= 2.020889D-01
-              MO Center=  7.7D-02, -1.3D-01,  1.6D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.393435   6 C  s                35     -0.886415   7 H  s         
-    45     -0.876262  10 C  s                 9     -0.760902   1 C  pz        
-    20     -0.757700   3 H  s                37     -0.716285   8 H  s         
-    22      0.690073   4 H  s                52      0.672030  12 H  s         
-    50      0.596263  11 H  s                48     -0.508635  10 C  pz        
-
- Vector   24  Occ=0.000000D+00  E= 2.084055D-01
-              MO Center= -8.2D-01,  5.1D-01, -3.8D-01, r^2= 4.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.033855   3 H  s                50      1.023054  11 H  s         
-    39     -0.962710   9 H  s                 9      0.893103   1 C  pz        
-    48     -0.852167  10 C  pz               22     -0.692825   4 H  s         
-    45     -0.558405  10 C  s                52      0.482340  12 H  s         
-    24     -0.442532   5 H  s                47     -0.420677  10 C  py        
-
- Vector   25  Occ=0.000000D+00  E= 2.333735D-01
-              MO Center=  5.9D-02, -9.0D-03,  2.5D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.992168   5 H  s                52     -0.938376  12 H  s         
-    35     -0.871427   7 H  s                46      0.834580  10 C  px        
-     8      0.781722   1 C  py               22     -0.744554   4 H  s         
-    50      0.718976  11 H  s                37      0.635735   8 H  s         
-    45      0.623283  10 C  s                15     -0.589571   2 C  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.577763D-01
-              MO Center= -3.7D-01,  7.5D-02, -5.3D-02, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.824333   2 C  s                 6     -1.133673   1 C  s         
-     7     -1.056145   1 C  px               45     -1.029604  10 C  s         
-    47      1.010191  10 C  py               30     -0.735725   6 C  s         
-    16     -0.644960   2 C  px                8     -0.464609   1 C  py        
-    52     -0.437053  12 H  s                46      0.433393  10 C  px        
-
- Vector   27  Occ=0.000000D+00  E= 3.433848D-01
-              MO Center=  2.8D-01,  4.7D-02,  4.3D-02, r^2= 4.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.852172   2 C  py               32     -1.319730   6 C  py        
-    16      1.268578   2 C  px               47      1.261674  10 C  py        
-     7      1.220861   1 C  px               45     -1.206616  10 C  s         
-    37      1.185308   8 H  s                35     -1.051545   7 H  s         
-     6      1.044265   1 C  s                31     -0.573503   6 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.205600D-01
-              MO Center=  1.0D+00, -5.0D-01,  3.0D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.941938   6 C  s                16      2.709452   2 C  px        
-    31      2.460003   6 C  px               15      2.291381   2 C  s         
-    17     -1.378153   2 C  py               32     -1.293138   6 C  py        
-     8      0.903050   1 C  py               46     -0.770796  10 C  px        
-    52      0.598430  12 H  s                 6      0.536514   1 C  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.524735D-01
-              MO Center= -4.8D-01,  2.0D-01, -5.7D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.592154   1 C  py               46     -0.507639  10 C  px        
-     4     -0.474407   1 C  py               47     -0.419009  10 C  py        
-    42      0.414882  10 C  px               23      0.368436   5 H  s         
-    27     -0.359956   6 C  px               51      0.341165  12 H  s         
-    43      0.289309  10 C  py               21     -0.279466   4 H  s         
-
-
- center of mass
- --------------
- x =   0.00487775 y =   0.02234975 z =   0.10710187
-
- moments of inertia (a.u.)
- ------------------
-         200.848498185023         -14.660531845947         -10.742606953077
-         -14.660531845947         225.745983109486          50.757077663696
-         -10.742606953077          50.757077663696         367.630597871027
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.170861      0.405139      0.405139     -0.981138
-     1   0 1 0      0.038858     -0.569005     -0.569005      1.176867
-     1   0 0 1     -0.146677     -1.356056     -1.356056      2.565435
-
-     2   2 0 0    -19.060205    -73.051722    -73.051722    127.043239
-     2   1 1 0      0.272547     -5.015988     -5.015988     10.304523
-     2   1 0 1     -0.152417     -3.062234     -3.062234      5.972051
-     2   0 2 0    -19.228690    -65.731127    -65.731127    112.233565
-     2   0 1 1     -0.245480     15.674860     15.674860    -31.595200
-     2   0 0 2    -20.849633    -21.728611    -21.728611     22.607589
-
-
- Parallel integral file used      21 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.422816  -1.322575   0.304263   -0.001467   0.001631  -0.003093
-   2 C       0.146590  -0.040794   0.350378   -0.001026   0.002604   0.001852
-   3 H      -3.070882  -1.633269  -1.661349   -0.004620  -0.001709  -0.003801
-   4 H      -3.872163  -0.145964   1.213514   -0.001962   0.001845  -0.002074
-   5 H      -2.312920  -3.155545   1.238921    0.003198   0.002572  -0.001595
-   6 C       2.356284  -1.196145   0.672052    0.000533   0.002370  -0.006791
-   7 H       2.474545  -3.151490   1.252747   -0.003372   0.003085   0.000552
-   8 H       4.090168  -0.138218   0.321128   -0.000032   0.005507  -0.005131
-   9 H      -0.090281   2.004121  -2.738421    0.007561  -0.024224   0.007157
-  10 C       0.131981   2.570753  -0.752381    0.000099   0.001520   0.004020
-  11 H      -1.394693   3.749577   0.012586    0.001232   0.002028   0.008630
-  12 H       1.922858   3.580219  -0.519555   -0.000145   0.002772   0.000274
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   8 energy=       -156.361912
- string: running bead                     9
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    614.5
-   Time prior to 1st pass:    614.5
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215007
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.915D+05 #integrals = 8.800D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1146615
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3709207007 -2.76D+02  2.98D-04  1.56D-04   615.2
- d= 0,ls=0.0,diis     2   -156.3709559686 -3.53D-05  6.08D-05  2.43D-06   615.5
- d= 0,ls=0.0,diis     3   -156.3709562176 -2.49D-07  2.94D-05  2.32D-06   615.8
- d= 0,ls=0.0,diis     4   -156.3709565152 -2.98D-07  7.69D-06  1.46D-07   616.1
- d= 0,ls=0.0,diis     5   -156.3709565312 -1.60D-08  2.49D-06  3.60D-08   616.4
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3709565360 -4.89D-09  3.48D-07  9.06D-11   616.7
- d= 0,ls=0.0,diis     7   -156.3709565361 -2.09D-11  9.11D-08  3.72D-12   617.0
-
-
-         Total DFT energy =     -156.370956536064
-      One electron energy =     -445.128553214067
-           Coulomb energy =      193.832984857625
-    Exchange-Corr. energy =      -24.591855244078
- Nuclear repulsion energy =      119.516467064457
-
- Numeric. integr. density =       31.999984828813
-
-     Total iterative time =      2.5s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.010069D+01
-              MO Center=  1.2D+00, -6.3D-01,  3.6D-01, r^2= 3.2D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985121   6 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.048466D-01
-              MO Center=  4.3D-02,  2.7D-02,  2.5D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.333016   2 C  s                45      0.245047  10 C  s         
-     6      0.231937   1 C  s                30      0.196873   6 C  s         
-    11      0.171247   2 C  s                10     -0.162234   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.901828D-01
-              MO Center= -6.7D-01,  6.7D-02, -7.1D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.508067   1 C  s                45     -0.407199  10 C  s         
-     1     -0.166397   1 C  s                 2      0.157430   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.783701D-01
-              MO Center=  4.2D-01,  3.2D-02,  5.1D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.414267   6 C  s                45     -0.358639  10 C  s         
-     6     -0.212906   1 C  s                26      0.171582   6 C  s         
-    25     -0.163059   6 C  s                12      0.157888   2 C  px        
-
- Vector    8  Occ=2.000000D+00  E=-5.184220D-01
-              MO Center=  3.7D-01, -1.7D-01,  1.2D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.469430   2 C  s                30     -0.282789   6 C  s         
-    45     -0.193717  10 C  s                 6     -0.185550   1 C  s         
-    27     -0.184158   6 C  px               43     -0.154321  10 C  py        
-
- Vector    9  Occ=2.000000D+00  E=-4.519747D-01
-              MO Center=  4.0D-01, -2.0D-01,  1.5D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.248273   6 C  py                3     -0.172676   1 C  px        
-    34     -0.160245   7 H  s                32      0.158286   6 C  py        
-    13      0.153302   2 C  py        
-
- Vector   10  Occ=2.000000D+00  E=-4.433438D-01
-              MO Center=  8.8D-02, -4.7D-02,  7.4D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.213970   1 C  py               27      0.202694   6 C  px        
-    12     -0.180694   2 C  px               42     -0.174554  10 C  px        
-     8      0.153672   1 C  py               23     -0.153638   5 H  s         
-
- Vector   11  Occ=2.000000D+00  E=-4.326819D-01
-              MO Center= -6.0D-01,  4.5D-01, -2.5D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.247476  10 C  pz                5      0.209548   1 C  pz        
-    48      0.180900  10 C  pz               38     -0.161163   9 H  s         
-     9      0.153646   1 C  pz        
-
- Vector   12  Occ=2.000000D+00  E=-3.853883D-01
-              MO Center= -9.2D-01,  2.7D-01, -2.7D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.287288   1 C  pz               44     -0.233826  10 C  pz        
-     9      0.229853   1 C  pz               48     -0.187297  10 C  pz        
-    19     -0.185448   3 H  s                20     -0.171511   3 H  s         
-    38      0.158994   9 H  s         
-
- Vector   13  Occ=2.000000D+00  E=-3.702632D-01
-              MO Center= -3.4D-01, -4.0D-01,  1.8D-01, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.228833   1 C  py               23     -0.194750   5 H  s         
-     8      0.185003   1 C  py               24     -0.183017   5 H  s         
-    27     -0.181732   6 C  px                3     -0.169113   1 C  px        
-    42      0.158046  10 C  px        
-
- Vector   14  Occ=2.000000D+00  E=-3.623280D-01
-              MO Center=  1.0D-01,  6.4D-01, -1.4D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.269522  10 C  px               12     -0.237798   2 C  px        
-    46      0.224578  10 C  px                3      0.176621   1 C  px        
-    27      0.173210   6 C  px               51      0.171744  12 H  s         
-    52      0.168114  12 H  s         
-
- Vector   15  Occ=2.000000D+00  E=-3.335828D-01
-              MO Center=  2.0D-01, -8.5D-02,  8.1D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.262394   2 C  py               43     -0.242710  10 C  py        
-    47     -0.187599  10 C  py               17      0.180391   2 C  py        
-     3     -0.179473   1 C  px                4     -0.166720   1 C  py        
-    28     -0.163884   6 C  py               35      0.160216   7 H  s         
-
- Vector   16  Occ=2.000000D+00  E=-2.410092D-01
-              MO Center=  5.4D-01, -2.6D-01,  1.7D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.362314   6 C  pz               29      0.334456   6 C  pz        
-    18      0.302677   2 C  pz               14      0.294705   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.588766D-02
-              MO Center=  4.5D-01, -2.4D-01,  1.6D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.608469   6 C  pz               18      0.582311   2 C  pz        
-    14      0.356113   2 C  pz               20      0.333207   3 H  s         
-    29     -0.322861   6 C  pz               39      0.302652   9 H  s         
-    22     -0.208724   4 H  s                17      0.198476   2 C  py        
-    32     -0.199134   6 C  py               50     -0.193985  11 H  s         
-
- Vector   18  Occ=0.000000D+00  E= 1.182744D-01
-              MO Center= -3.1D-01,  2.1D-01, -9.2D-02, r^2= 6.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.248702   1 C  s                45      1.201760  10 C  s         
-    22     -0.665554   4 H  s                52     -0.667558  12 H  s         
-    24     -0.657358   5 H  s                30      0.651015   6 C  s         
-    50     -0.632271  11 H  s                20     -0.615937   3 H  s         
-    39     -0.616511   9 H  s                37     -0.551453   8 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.567458D-01
-              MO Center= -1.7D-01,  3.9D-01, -8.8D-02, r^2= 5.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    52     -0.861323  12 H  s                46      0.821565  10 C  px        
-    24     -0.715631   5 H  s                50      0.683231  11 H  s         
-    22      0.662371   4 H  s                39      0.637896   9 H  s         
-    37     -0.592948   8 H  s                20      0.527847   3 H  s         
-     8     -0.523717   1 C  py                7      0.482170   1 C  px        
-
- Vector   20  Occ=0.000000D+00  E= 1.673628D-01
-              MO Center=  4.4D-01, -5.1D-01,  2.8D-01, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.046299   7 H  s                37     -0.877780   8 H  s         
-    32      0.744827   6 C  py               24      0.684920   5 H  s         
-     8      0.644441   1 C  py                6      0.449335   1 C  s         
-    45     -0.423103  10 C  s                52     -0.422332  12 H  s         
-    22     -0.414220   4 H  s                50      0.389179  11 H  s         
-
- Vector   21  Occ=0.000000D+00  E= 1.831717D-01
-              MO Center= -7.9D-01,  2.6D-01, -2.5D-01, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.738800   1 C  s                45     -1.573648  10 C  s         
-    24     -0.833563   5 H  s                39      0.832910   9 H  s         
-    20     -0.825496   3 H  s                22     -0.744375   4 H  s         
-    50      0.716414  11 H  s                52      0.691070  12 H  s         
-    47     -0.278907  10 C  py                7     -0.269418   1 C  px        
-
- Vector   22  Occ=0.000000D+00  E= 1.888144D-01
-              MO Center=  2.2D-01, -1.1D-02, -1.7D-01, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.255888   6 C  s                39      0.823076   9 H  s         
-    37     -0.809569   8 H  s                35     -0.751474   7 H  s         
-    45     -0.716021  10 C  s                20      0.605700   3 H  s         
-    48      0.604414  10 C  pz               22     -0.569327   4 H  s         
-    50     -0.552617  11 H  s                52      0.548184  12 H  s         
-
- Vector   23  Occ=0.000000D+00  E= 1.996133D-01
-              MO Center= -2.0D-01, -1.4D-01,  1.6D-01, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.268824   6 C  s                 9     -0.848259   1 C  pz        
-    22      0.829753   4 H  s                20     -0.807905   3 H  s         
-    35     -0.793300   7 H  s                45     -0.660435  10 C  s         
-    37     -0.651478   8 H  s                50      0.621888  11 H  s         
-    48     -0.566302  10 C  pz               52      0.529647  12 H  s         
-
- Vector   24  Occ=0.000000D+00  E= 2.057943D-01
-              MO Center= -8.8D-01,  6.7D-01, -3.8D-01, r^2= 4.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.074962  11 H  s                39     -1.034459   9 H  s         
-    20      0.960456   3 H  s                48     -0.928024  10 C  pz        
-    22     -0.826750   4 H  s                 9      0.819172   1 C  pz        
-    47     -0.399943  10 C  py               45     -0.295975  10 C  s         
-    52      0.269037  12 H  s                44     -0.233785  10 C  pz        
-
- Vector   25  Occ=0.000000D+00  E= 2.346367D-01
-              MO Center=  1.5D-01, -3.3D-03,  1.4D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.031092   5 H  s                52     -1.032009  12 H  s         
-    46      0.857654  10 C  px               35     -0.787255   7 H  s         
-     8      0.742055   1 C  py               37      0.701935   8 H  s         
-    22     -0.608878   4 H  s                50      0.562892  11 H  s         
-    45      0.531431  10 C  s                32     -0.513305   6 C  py        
-
- Vector   26  Occ=0.000000D+00  E= 2.525199D-01
-              MO Center= -3.5D-01,  1.2D-01, -7.7D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.835220   2 C  s                 6     -1.109813   1 C  s         
-    45     -1.045745  10 C  s                47      1.007634  10 C  py        
-     7     -0.993113   1 C  px               30     -0.732466   6 C  s         
-    16     -0.633263   2 C  px                8     -0.525608   1 C  py        
-    46      0.338834  10 C  px               31      0.307250   6 C  px        
-
- Vector   27  Occ=0.000000D+00  E= 3.447272D-01
-              MO Center=  2.2D-01, -6.9D-03,  4.5D-02, r^2= 4.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.907257   2 C  py               32     -1.289573   6 C  py        
-     7      1.268259   1 C  px               16      1.239997   2 C  px        
-    47      1.242679  10 C  py               45     -1.168611  10 C  s         
-    37      1.146413   8 H  s                 6      1.085992   1 C  s         
-    35     -1.082494   7 H  s                31     -0.648091   6 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.312587D-01
-              MO Center=  1.0D+00, -5.1D-01,  3.0D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.899579   6 C  s                16      2.678407   2 C  px        
-    31      2.488273   6 C  px               15      2.305744   2 C  s         
-    17     -1.388192   2 C  py               32     -1.292186   6 C  py        
-     8      0.912183   1 C  py               46     -0.793427  10 C  px        
-    18      0.656768   2 C  pz               52      0.633876  12 H  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.507591D-01
-              MO Center= -4.8D-01,  2.3D-01, -9.9D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.618300   1 C  py               46     -0.575312  10 C  px        
-     4     -0.487187   1 C  py               42      0.446226  10 C  px        
-    23      0.369580   5 H  s                51      0.351165  12 H  s         
-    47     -0.342706  10 C  py               27     -0.330413   6 C  px        
-    15     -0.274785   2 C  s                43      0.270806  10 C  py        
-
-
- center of mass
- --------------
- x =   0.00416887 y =   0.02384615 z =   0.05231994
-
- moments of inertia (a.u.)
- ------------------
-         207.560509781693         -13.759664155127         -12.434690017003
-         -13.759664155127         225.693208723973          55.129846446376
-         -12.434690017003          55.129846446376         369.975862562492
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.170491      0.451869      0.451869     -1.074228
-     1   0 1 0      0.061205     -0.635945     -0.635945      1.333095
-     1   0 0 1     -0.104319     -0.568491     -0.568491      1.032663
-
-     2   2 0 0    -19.032753    -72.378712    -72.378712    125.724670
-     2   1 1 0      0.212427     -4.719226     -4.719226      9.650880
-     2   1 0 1      0.001219     -3.616214     -3.616214      7.233647
-     2   0 2 0    -19.165184    -67.284565    -67.284565    115.403946
-     2   0 1 1     -0.453264     17.089623     17.089623    -34.632509
-     2   0 0 2    -20.740141    -22.351093    -22.351093     23.962045
-
-
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.394206  -1.354427   0.282635   -0.001013   0.000710  -0.001107
-   2 C       0.162309  -0.052172   0.199212   -0.000291   0.001177   0.002466
-   3 H      -3.184773  -1.531843  -1.638467   -0.002279  -0.000771  -0.001996
-   4 H      -3.757609  -0.247734   1.391604   -0.001319   0.001112  -0.000701
-   5 H      -2.231234  -3.248051   1.090983    0.001215   0.000656  -0.000847
-   6 C       2.354732  -1.193914   0.676590    0.000506   0.001087  -0.002134
-   7 H       2.443746  -3.144661   1.296436   -0.001789   0.000784  -0.000290
-   8 H       4.122147  -0.175548   0.411477    0.000168   0.003184  -0.002845
-   9 H      -0.458257   2.375294  -2.828086    0.002384  -0.009935   0.001244
-  10 C       0.098288   2.599396  -0.840542    0.000856  -0.000493   0.002850
-  11 H      -1.281618   3.783474   0.159047    0.000841   0.000741   0.002982
-  12 H       1.946636   3.528866  -0.757704    0.000720   0.001747   0.000378
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   9 energy=       -156.370957
- string: sum0,sum0_old=   2.9440336534437023E-002   3.1108281642206973E-002                    1 T  0.10000000000000001                         6
-@zts     8 0.016006 0.268142   -156.3732432   -156.2264651   -156.3732427   -156.2264651   -156.3312170
- string: Path Energy #                    8
- string:                     1  -156.37324321769617     
- string:                     2  -156.37097570286963     
- string:                     3  -156.36202025308847     
- string:                     4  -156.32334871417629     
- string:                     5  -156.22799111922140     
- string:                     6  -156.22646505251475     
- string:                     7  -156.32201457915005     
- string:                     8  -156.36191220517838     
- string:                     9  -156.37095653606355     
- string:                    10  -156.37324274697954     
- string: iteration #                    9
- string: <g|s>=   1.8236679509072252E-002
- string: <s|s>=  0.51841200049062885     
- string: running bead                     2
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    617.7
-   Time prior to 1st pass:    617.7
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215007
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.915D+05 #integrals = 8.761D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1146615
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3712116158 -2.76D+02  2.03D-04  7.56D-05   618.3
- d= 0,ls=0.0,diis     2   -156.3712254097 -1.38D-05  4.32D-05  1.05D-06   618.6
- d= 0,ls=0.0,diis     3   -156.3712254984 -8.86D-08  1.91D-05  8.72D-07   618.9
- d= 0,ls=0.0,diis     4   -156.3712256160 -1.18D-07  3.91D-06  2.23D-08   619.2
- d= 0,ls=0.0,diis     5   -156.3712256169 -9.69D-10  1.72D-06  1.69D-08   619.5
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3712256192 -2.28D-09  1.98D-07  4.55D-11   619.8
- d= 0,ls=0.0,diis     7   -156.3712256192 -7.16D-12  5.95D-08  5.42D-12   620.1
-
-
-         Total DFT energy =     -156.371225619213
-      One electron energy =     -445.299258822018
-           Coulomb energy =      193.920061074595
-    Exchange-Corr. energy =      -24.596344893508
- Nuclear repulsion energy =      119.604317021718
-
- Numeric. integr. density =       31.999985084997
-
-     Total iterative time =      2.4s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.010059D+01
-              MO Center=  5.9D-02,  1.5D+00,  2.0D-02, r^2= 3.2D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985106  10 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.052160D-01
-              MO Center=  2.4D-02,  5.1D-02,  2.2D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.332807   2 C  s                30      0.244101   6 C  s         
-     6      0.233558   1 C  s                45      0.196242  10 C  s         
-    11      0.171301   2 C  s                10     -0.162240   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.904723D-01
-              MO Center= -2.8D-01, -5.9D-01,  3.4D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.505779   1 C  s                30     -0.409822   6 C  s         
-     1     -0.165720   1 C  s                 2      0.156780   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.787620D-01
-              MO Center=  2.2D-01,  3.7D-01, -3.5D-03, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.414585  10 C  s                30     -0.356466   6 C  s         
-     6     -0.215317   1 C  s                13      0.197070   2 C  py        
-    41      0.171719  10 C  s                40     -0.163178  10 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.187988D-01
-              MO Center=  2.3D-02,  4.5D-01,  1.8D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.469059   2 C  s                45     -0.282820  10 C  s         
-    43     -0.208986  10 C  py               30     -0.192136   6 C  s         
-     6     -0.186694   1 C  s         
-
- Vector    9  Occ=2.000000D+00  E=-4.525069D-01
-              MO Center=  1.2D-02,  4.8D-01,  3.5D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.272996  10 C  px               12      0.205432   2 C  px        
-    28      0.180892   6 C  py               46      0.176367  10 C  px        
-    49     -0.159036  11 H  s                 4     -0.158174   1 C  py        
-    16      0.150305   2 C  px        
-
- Vector   10  Occ=2.000000D+00  E=-4.437342D-01
-              MO Center= -2.7D-02,  1.3D-01,  4.8D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.227988   2 C  py               43     -0.212979  10 C  py        
-    27      0.206681   6 C  px                3     -0.184600   1 C  px        
-    21      0.154576   4 H  s                17      0.153540   2 C  py        
-
- Vector   11  Occ=2.000000D+00  E=-4.323335D-01
-              MO Center=  6.3D-02, -7.6D-01, -5.1D-02, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.261457   6 C  pz                5      0.234702   1 C  pz        
-    33      0.191552   6 C  pz                9      0.172010   1 C  pz        
-    14      0.158088   2 C  pz               38     -0.158239   9 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.849149D-01
-              MO Center= -1.9D-01, -9.5D-01, -7.7D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.293610   1 C  pz               29     -0.261138   6 C  pz        
-     9      0.235039   1 C  pz               33     -0.209802   6 C  pz        
-    19     -0.184040   3 H  s                20     -0.169808   3 H  s         
-    38      0.162241   9 H  s         
-
- Vector   13  Occ=2.000000D+00  E=-3.703332D-01
-              MO Center= -5.1D-01, -1.5D-02,  1.2D-01, r^2= 3.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.270215   1 C  py                8      0.213758   1 C  py        
-    42      0.195369  10 C  px               21      0.192964   4 H  s         
-    22      0.181008   4 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.633876D-01
-              MO Center=  5.6D-01, -2.2D-01,  1.1D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28     -0.278180   6 C  py               13      0.257362   2 C  py        
-    43     -0.232894  10 C  py               32     -0.224885   6 C  py        
-    36     -0.166841   8 H  s                17      0.162239   2 C  py        
-    37     -0.162024   8 H  s         
-
- Vector   15  Occ=2.000000D+00  E=-3.337939D-01
-              MO Center=  6.8D-03,  2.5D-01,  2.7D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.294607   2 C  px                3     -0.239805   1 C  px        
-    27     -0.231347   6 C  px               16      0.203455   2 C  px        
-     7     -0.193235   1 C  px               31     -0.182512   6 C  px        
-    42     -0.180055  10 C  px               50      0.158006  11 H  s         
-    46     -0.153334  10 C  px        
-
- Vector   16  Occ=2.000000D+00  E=-2.410390D-01
-              MO Center=  2.4D-02,  6.4D-01,  3.0D-02, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.376100  10 C  pz               44      0.348156  10 C  pz        
-    18      0.313114   2 C  pz               14      0.309105   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.575105D-02
-              MO Center= -1.3D-04,  5.6D-01,  2.9D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.636064  10 C  pz               18      0.616606   2 C  pz        
-    14      0.373737   2 C  pz               44     -0.339584  10 C  pz        
-    20      0.333145   3 H  s                39      0.306201   9 H  s         
-    24     -0.208191   5 H  s                35     -0.194797   7 H  s         
-
- Vector   18  Occ=0.000000D+00  E= 1.186134D-01
-              MO Center=  1.2D-02, -3.5D-01,  3.7D-03, r^2= 6.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.251198   1 C  s                30      1.200758   6 C  s         
-    37     -0.672297   8 H  s                24     -0.667334   5 H  s         
-    22     -0.660638   4 H  s                45      0.652885  10 C  s         
-    35     -0.632900   7 H  s                20     -0.614583   3 H  s         
-    39     -0.610223   9 H  s                52     -0.554389  12 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.574188D-01
-              MO Center=  2.4D-01, -3.3D-01,  3.5D-02, r^2= 5.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.861657   8 H  s                 8     -0.723531   1 C  py        
-    32     -0.723332   6 C  py               22      0.704778   4 H  s         
-    35     -0.693539   7 H  s                24     -0.674516   5 H  s         
-    39     -0.628253   9 H  s                52      0.602921  12 H  s         
-    20     -0.539967   3 H  s                45     -0.453844  10 C  s         
-
- Vector   20  Occ=0.000000D+00  E= 1.677625D-01
-              MO Center= -2.6D-01,  7.1D-01,  7.7D-02, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.055484  11 H  s                52     -0.874051  12 H  s         
-    46      0.830272  10 C  px               22      0.684849   4 H  s         
-     7      0.640415   1 C  px               31      0.484572   6 C  px        
-     6      0.453208   1 C  s                30     -0.435380   6 C  s         
-    24     -0.422860   5 H  s                37     -0.416038   8 H  s         
-
- Vector   21  Occ=0.000000D+00  E= 1.837774D-01
-              MO Center= -1.9D-01, -8.2D-01, -7.3D-02, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.742698   1 C  s                30     -1.576425   6 C  s         
-    22     -0.859262   4 H  s                20     -0.837894   3 H  s         
-    39      0.821852   9 H  s                35      0.735523   7 H  s         
-    24     -0.711250   5 H  s                37      0.681059   8 H  s         
-     7     -0.308840   1 C  px               16      0.298429   2 C  px        
-
- Vector   22  Occ=0.000000D+00  E= 1.889832D-01
-              MO Center=  1.2D-01,  1.6D-01, -2.1D-01, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.251988  10 C  s                39      0.839278   9 H  s         
-    52     -0.795143  12 H  s                50     -0.762284  11 H  s         
-    30     -0.757852   6 C  s                33      0.688098   6 C  pz        
-    20      0.597823   3 H  s                24     -0.596246   5 H  s         
-     9      0.582790   1 C  pz               37      0.565950   8 H  s         
-
- Vector   23  Occ=0.000000D+00  E= 2.004643D-01
-              MO Center= -2.9D-01, -4.0D-02,  1.3D-01, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.274348  10 C  s                 9     -0.881680   1 C  pz        
-    20     -0.829461   3 H  s                24      0.833410   5 H  s         
-    50     -0.789983  11 H  s                52     -0.654455  12 H  s         
-    30     -0.641005   6 C  s                35      0.599206   7 H  s         
-    33     -0.573629   6 C  pz               37      0.519756   8 H  s         
-
- Vector   24  Occ=0.000000D+00  E= 2.059377D-01
-              MO Center=  1.8D-01, -1.1D+00, -8.6D-02, r^2= 4.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.089096   7 H  s                39     -1.049907   9 H  s         
-    33     -1.019853   6 C  pz               20      0.933482   3 H  s         
-     9      0.835251   1 C  pz               24     -0.821773   5 H  s         
-    30     -0.294766   6 C  s                37      0.272738   8 H  s         
-    29     -0.261595   6 C  pz               45      0.240717  10 C  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.353152D-01
-              MO Center=  7.4D-02,  1.8D-01,  1.0D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37     -1.047217   8 H  s                22      1.022163   4 H  s         
-    32      0.919837   6 C  py                8     -0.808203   1 C  py        
-    50     -0.775489  11 H  s                52      0.716937  12 H  s         
-    46     -0.635402  10 C  px               24     -0.611432   5 H  s         
-    35      0.569008   7 H  s                30      0.512351   6 C  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.532479D-01
-              MO Center= -8.6D-02, -3.5D-01,  4.7D-04, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.851496   2 C  s                 6     -1.131523   1 C  s         
-    30     -1.048886   6 C  s                31      1.053567   6 C  px        
-     7     -0.977236   1 C  px               45     -0.727152  10 C  s         
-    17     -0.702871   2 C  py                8     -0.562965   1 C  py        
-    47      0.374671  10 C  py               37     -0.290299   8 H  s         
-
- Vector   27  Occ=0.000000D+00  E= 3.454930D-01
-              MO Center=  8.4D-02,  2.2D-01,  7.9D-03, r^2= 4.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.336943   2 C  px               46     -1.476519  10 C  px        
-    30     -1.160858   6 C  s                52      1.145161  12 H  s         
-     6      1.094561   1 C  s                50     -1.080863  11 H  s         
-    32     -0.984157   6 C  py               31      0.954227   6 C  px        
-     8      0.938146   1 C  py                7      0.932010   1 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.312495D-01
-              MO Center=  4.9D-02,  1.2D+00,  2.2D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.093455   2 C  py               45     -2.905784  10 C  s         
-    47      2.847379  10 C  py               15      2.304809   2 C  s         
-     7      0.873593   1 C  px               31     -0.870988   6 C  px        
-    37      0.633299   8 H  s                22      0.603977   4 H  s         
-     6      0.492267   1 C  s                30      0.415688   6 C  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.510648D-01
-              MO Center= -5.6D-02, -5.1D-01,  2.5D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.585865   6 C  px                8      0.507860   1 C  py        
-    27     -0.465884   6 C  px                7     -0.456819   1 C  px        
-     3      0.403344   1 C  px               21     -0.370633   4 H  s         
-    43      0.358892  10 C  py               36     -0.351720   8 H  s         
-     4     -0.325423   1 C  py               32      0.315261   6 C  py        
-
-
- center of mass
- --------------
- x =  -0.00959250 y =   0.04802835 z =   0.04964414
-
- moments of inertia (a.u.)
- ------------------
-         200.420046931804          -3.937292447731          18.446455826496
-          -3.937292447731         213.893929480786          -0.432961296182
-          18.446455826496          -0.432961296182         387.773847957250
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.022787      0.169510      0.169510     -0.361807
-     1   0 1 0     -0.200001     -0.139912     -0.139912      0.079822
-     1   0 0 1     -0.067027     -0.664379     -0.664379      1.261730
-
-     2   2 0 0    -18.868197    -75.225249    -75.225249    131.582302
-     2   1 1 0      0.065617     -1.196765     -1.196765      2.459148
-     2   1 0 1     -0.156440      5.787818      5.787818    -11.732076
-     2   0 2 0    -19.215752    -69.899017    -69.899017    120.582281
-     2   0 1 1     -0.140687     -0.107628     -0.107628      0.074569
-     2   0 0 2    -20.850383    -16.676811    -16.676811     12.503239
-
-
- Parallel integral file used      23 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.452288  -1.242206   0.265691    0.000587  -0.001150  -0.000634
-   2 C      -0.011420   0.253816   0.151729    0.000126   0.000199   0.003034
-   3 H      -2.752082  -2.268027  -1.521817   -0.001020  -0.001554  -0.001145
-   4 H      -4.067895   0.003582   0.577573    0.001810   0.000351  -0.000872
-   5 H      -2.381151  -2.671377   1.768849    0.000428  -0.001585  -0.000742
-   6 C       2.323667  -1.338167  -0.201349   -0.000852   0.001947   0.001924
-   7 H       2.460183  -2.836949   1.223785    0.000616   0.000944   0.001394
-   8 H       4.058533  -0.214153  -0.147597    0.000806  -0.000385   0.000598
-   9 H       2.131756  -2.193851  -2.079778   -0.006170   0.006123  -0.000098
-  10 C       0.110957   2.765348   0.037845    0.001056  -0.000479  -0.001105
-  11 H      -1.565118   3.938125   0.136138    0.000057  -0.001877  -0.000338
-  12 H       1.928474   3.689725  -0.218921    0.002555  -0.002533  -0.002017
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   2 energy=       -156.371226
- string: running bead                     3
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-   Time after variat. SCF:    620.8
-   Time prior to 1st pass:    620.8
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215351
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.929D+05 #integrals = 8.774D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1148429
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3632390302 -2.76D+02  4.14D-04  2.97D-04   621.4
- d= 0,ls=0.0,diis     2   -156.3632926313 -5.36D-05  9.93D-05  6.07D-06   621.7
- d= 0,ls=0.0,diis     3   -156.3632927282 -9.69D-08  4.38D-05  7.37D-06   622.0
- d= 0,ls=0.0,diis     4   -156.3632936717 -9.43D-07  1.09D-05  3.06D-07   622.3
- d= 0,ls=0.0,diis     5   -156.3632937026 -3.09D-08  4.00D-06  7.11D-08   622.6
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3632937121 -9.43D-09  6.93D-07  6.87D-10   622.9
- d= 0,ls=0.0,diis     7   -156.3632937122 -1.01D-10  3.10D-07  8.80D-11   623.2
-
-
-         Total DFT energy =     -156.363293712174
-      One electron energy =     -446.123603340363
-           Coulomb energy =      194.337387142074
-    Exchange-Corr. energy =      -24.601769898222
- Nuclear repulsion energy =      120.024692384337
-
- Numeric. integr. density =       31.999982469805
-
-     Total iterative time =      2.5s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009892D+01
-              MO Center=  5.9D-02,  1.5D+00,  1.9D-02, r^2= 3.1D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985154  10 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.088211D-01
-              MO Center=  5.5D-02,  4.8D-02,  4.1D-02, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.338296   2 C  s                30      0.251129   6 C  s         
-     6      0.222915   1 C  s                45      0.187889  10 C  s         
-    11      0.169131   2 C  s                10     -0.162256   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.914215D-01
-              MO Center= -4.8D-01, -5.5D-01,  7.4D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.534762   1 C  s                30     -0.357266   6 C  s         
-     1     -0.175286   1 C  s                 2      0.165941   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.774140D-01
-              MO Center=  3.5D-01,  3.7D-01,  7.9D-04, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.411857  10 C  s                30      0.399607   6 C  s         
-    13     -0.194550   2 C  py               41     -0.169107  10 C  s         
-    40      0.161434  10 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.169948D-01
-              MO Center=  4.1D-02,  4.1D-01,  3.7D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.476663   2 C  s                45     -0.284172  10 C  s         
-    43     -0.203249  10 C  py               30     -0.201238   6 C  s         
-     6     -0.187098   1 C  s                27     -0.151256   6 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.529711D-01
-              MO Center=  2.6D-02,  4.0D-01,  6.5D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.261362  10 C  px               12      0.194251   2 C  px        
-    28      0.181265   6 C  py               46      0.168956  10 C  px        
-    49     -0.161550  11 H  s         
-
- Vector   10  Occ=2.000000D+00  E=-4.440931D-01
-              MO Center= -4.5D-03,  1.2D-01,  8.0D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.217078   2 C  py               27      0.208628   6 C  px        
-    43     -0.205563  10 C  py                3     -0.177033   1 C  px        
-    21      0.153289   4 H  s                36      0.150415   8 H  s         
-
- Vector   11  Occ=2.000000D+00  E=-4.359286D-01
-              MO Center=  1.2D-01, -6.1D-01, -7.1D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.263887   6 C  pz                5      0.203359   1 C  pz        
-    33      0.189314   6 C  pz               38     -0.178614   9 H  s         
-    39     -0.159431   9 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.868949D-01
-              MO Center= -4.4D-01, -8.4D-01, -1.2D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.307859   1 C  pz                9      0.246091   1 C  pz        
-    29     -0.224888   6 C  pz               19     -0.207702   3 H  s         
-    20     -0.195273   3 H  s                33     -0.181509   6 C  pz        
-
- Vector   13  Occ=2.000000D+00  E=-3.720748D-01
-              MO Center= -5.5D-01, -5.0D-03,  1.9D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.282654   1 C  py                8      0.222844   1 C  py        
-    42      0.198370  10 C  px               21      0.175136   4 H  s         
-    23     -0.167655   5 H  s                24     -0.164867   5 H  s         
-    22      0.161435   4 H  s                51      0.154712  12 H  s         
-    52      0.153269  12 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.605537D-01
-              MO Center=  6.7D-01, -3.0D-01,  6.5D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.271381   6 C  py               13     -0.233576   2 C  py        
-    32      0.218917   6 C  py               43      0.206705  10 C  py        
-    36      0.188170   8 H  s                37      0.188201   8 H  s         
-    35     -0.158372   7 H  s                 3      0.151630   1 C  px        
-
- Vector   15  Occ=2.000000D+00  E=-3.310759D-01
-              MO Center=  3.5D-02,  2.2D-01,  4.9D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.292650   2 C  px                3     -0.226558   1 C  px        
-    27     -0.221574   6 C  px               16      0.204856   2 C  px        
-     7     -0.186161   1 C  px               31     -0.174072   6 C  px        
-    42     -0.170493  10 C  px               50      0.164368  11 H  s         
-    28      0.151402   6 C  py        
-
- Vector   16  Occ=2.000000D+00  E=-2.384258D-01
-              MO Center=  2.8D-02,  6.6D-01,  4.9D-02, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.371868  10 C  pz               44      0.345371  10 C  pz        
-    18      0.317697   2 C  pz               14      0.308197   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.346239D-02
-              MO Center= -3.0D-02,  5.6D-01,  4.6D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.622813  10 C  pz               18      0.616305   2 C  pz        
-    20      0.398318   3 H  s                14      0.371364   2 C  pz        
-    39      0.344274   9 H  s                44     -0.329894  10 C  pz        
-     6     -0.156042   1 C  s         
-
- Vector   18  Occ=0.000000D+00  E= 1.170858D-01
-              MO Center=  4.2D-02, -4.1D-01,  1.2D-02, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.243947   1 C  s                30      1.174755   6 C  s         
-    24     -0.719264   5 H  s                35     -0.653759   7 H  s         
-    37     -0.626359   8 H  s                39     -0.624168   9 H  s         
-    22     -0.618063   4 H  s                45      0.612202  10 C  s         
-    20     -0.583578   3 H  s                52     -0.564693  12 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.578171D-01
-              MO Center=  4.2D-01, -2.2D-01,  8.0D-02, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.910259   8 H  s                35     -0.706761   7 H  s         
-    32     -0.700387   6 C  py               52      0.693786  12 H  s         
-     8     -0.689893   1 C  py               22      0.691339   4 H  s         
-    24     -0.644513   5 H  s                39     -0.603901   9 H  s         
-    45     -0.512587  10 C  s                31     -0.478239   6 C  px        
-
- Vector   20  Occ=0.000000D+00  E= 1.694406D-01
-              MO Center= -4.0D-01,  7.1D-01,  1.2D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.129278  11 H  s                46      0.811171  10 C  px        
-    22      0.774446   4 H  s                52     -0.775033  12 H  s         
-     7      0.693253   1 C  px               31      0.425835   6 C  px        
-    35      0.419599   7 H  s                24     -0.414522   5 H  s         
-    37     -0.375965   8 H  s                16      0.356893   2 C  px        
-
- Vector   21  Occ=0.000000D+00  E= 1.813351D-01
-              MO Center= -2.0D-01,  1.0D-02, -2.0D-01, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.058862  10 C  s                20      0.869101   3 H  s         
-     6     -0.818469   1 C  s                52     -0.810959  12 H  s         
-    22      0.706732   4 H  s                35     -0.702752   7 H  s         
-    39      0.644350   9 H  s                33      0.621951   6 C  pz        
-     9      0.603963   1 C  pz               50     -0.585161  11 H  s         
-
- Vector   22  Occ=0.000000D+00  E= 1.836594D-01
-              MO Center= -7.7D-04, -8.9D-01, -1.6D-01, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.661692   1 C  s                30     -1.633560   6 C  s         
-    39      1.087829   9 H  s                24     -0.934824   5 H  s         
-    37      0.704693   8 H  s                20     -0.697581   3 H  s         
-    22     -0.609664   4 H  s                35      0.482253   7 H  s         
-    33      0.397434   6 C  pz               16      0.312633   2 C  px        
-
- Vector   23  Occ=0.000000D+00  E= 2.030112D-01
-              MO Center= -2.1D-01,  1.4D-01,  9.5D-02, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.370555  10 C  s                50     -0.869899  11 H  s         
-     9     -0.836765   1 C  pz               20     -0.815288   3 H  s         
-    30     -0.809311   6 C  s                24      0.718479   5 H  s         
-    52     -0.695258  12 H  s                37      0.630237   8 H  s         
-    35      0.553746   7 H  s                33     -0.515082   6 C  pz        
-
- Vector   24  Occ=0.000000D+00  E= 2.083182D-01
-              MO Center=  1.4D-01, -1.0D+00, -1.4D-01, r^2= 4.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.044953   7 H  s                39     -0.998207   9 H  s         
-    20      0.989458   3 H  s                33     -0.970146   6 C  pz        
-     9      0.845800   1 C  pz               24     -0.670423   5 H  s         
-    30     -0.554570   6 C  s                37      0.496560   8 H  s         
-    22     -0.407845   4 H  s                15      0.322042   2 C  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.337196D-01
-              MO Center=  1.5D-02,  1.1D-01,  2.2D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.979688   4 H  s                37     -0.961186   8 H  s         
-    32      0.939375   6 C  py               50     -0.850638  11 H  s         
-     8     -0.776833   1 C  py               24     -0.751359   5 H  s         
-    35      0.724939   7 H  s                52      0.651195  12 H  s         
-    46     -0.647397  10 C  px               15     -0.593307   2 C  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.581411D-01
-              MO Center= -1.3D-01, -3.3D-01,  1.2D-02, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.838004   2 C  s                 6     -1.149602   1 C  s         
-    31      1.095972   6 C  px               30     -1.031183   6 C  s         
-     7     -0.942412   1 C  px               45     -0.740012  10 C  s         
-    17     -0.687053   2 C  py                8     -0.666592   1 C  py        
-    37     -0.429437   8 H  s                47      0.394584  10 C  py        
-
- Vector   27  Occ=0.000000D+00  E= 3.443835D-01
-              MO Center=  1.6D-01,  2.3D-01,  1.3D-02, r^2= 4.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.299110   2 C  px               46     -1.460601  10 C  px        
-    30     -1.188345   6 C  s                52      1.182241  12 H  s         
-     6      1.045737   1 C  s                50     -1.047996  11 H  s         
-    31      1.000503   6 C  px               32     -0.943855   6 C  py        
-     8      0.932642   1 C  py                7      0.866493   1 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.202172D-01
-              MO Center=  5.0D-02,  1.2D+00,  3.1D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.082525   2 C  py               45     -2.946234  10 C  s         
-    47      2.771860  10 C  py               15      2.285619   2 C  s         
-     7      0.881700   1 C  px               31     -0.825181   6 C  px        
-    37      0.595161   8 H  s                 6      0.549906   1 C  s         
-    22      0.538775   4 H  s                32     -0.384462   6 C  py        
-
- Vector   29  Occ=0.000000D+00  E= 6.529690D-01
-              MO Center= -9.2D-02, -4.7D-01,  5.7D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.606015   6 C  px                8      0.579133   1 C  py        
-    27     -0.459281   6 C  px                7     -0.379230   1 C  px        
-    43      0.377348  10 C  py                3      0.368447   1 C  px        
-    21     -0.369677   4 H  s                 4     -0.347755   1 C  py        
-    36     -0.340211   8 H  s                23      0.282795   5 H  s         
-
-
- center of mass
- --------------
- x =  -0.01925886 y =   0.06022614 z =   0.10153861
-
- moments of inertia (a.u.)
- ------------------
-         198.789080868924          -8.351833200538          16.963617772181
-          -8.351833200538         211.689640684073           2.464167999985
-          16.963617772181           2.464167999985         383.513801580875
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.035516      0.326208      0.326208     -0.687933
-     1   0 1 0     -0.200199     -0.357839     -0.357839      0.515479
-     1   0 0 1     -0.119373     -1.387178     -1.387178      2.654983
-
-     2   2 0 0    -18.884826    -74.397962    -74.397962    129.911098
-     2   1 1 0      0.151952     -2.616582     -2.616582      5.385116
-     2   1 0 1     -0.084406      5.353601      5.353601    -10.791609
-     2   0 2 0    -19.401277    -69.275087    -69.275087    119.148898
-     2   0 1 1     -0.339686      0.782335      0.782335     -1.904356
-     2   0 0 2    -20.831423    -16.800298    -16.800298     12.769173
-
-
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.446736  -1.277857   0.299297    0.001244  -0.002382  -0.002148
-   2 C      -0.032383   0.269940   0.303305    0.000739  -0.000732   0.003604
-   3 H      -2.778720  -2.124194  -1.583785   -0.002778  -0.003592  -0.002957
-   4 H      -4.057451  -0.079053   0.757930    0.004310   0.001020  -0.001433
-   5 H      -2.332086  -2.864416   1.633228    0.000941  -0.003075  -0.001591
-   6 C       2.303328  -1.278238  -0.131480   -0.000211   0.001309   0.003348
-   7 H       2.388891  -2.967020   1.067449    0.001161   0.001474   0.006174
-   8 H       4.057473  -0.209357   0.097831    0.001414  -0.001449   0.000538
-   9 H       2.014342  -1.696107  -2.138942   -0.015151   0.017381   0.001994
-  10 C       0.110885   2.766064   0.035638    0.002597  -0.001849  -0.004577
-  11 H      -1.548481   3.958076   0.077439    0.000659  -0.003820   0.000853
-  12 H       1.957532   3.618098  -0.296718    0.005076  -0.004285  -0.003805
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   3 energy=       -156.363294
- string: running bead                     4
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    623.9
-   Time prior to 1st pass:    623.9
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215214
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.942D+05 #integrals = 8.816D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1147669
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3271818161 -2.77D+02  6.93D-04  7.27D-04   624.7
- d= 0,ls=0.0,diis     2   -156.3273163464 -1.35D-04  2.84D-04  1.02D-04   625.0
- d= 0,ls=0.0,diis     3   -156.3273194180 -3.07D-06  1.36D-04  8.35D-05   625.3
- d= 0,ls=0.0,diis     4   -156.3273297725 -1.04D-05  3.13D-05  3.86D-06   625.6
- d= 0,ls=0.0,diis     5   -156.3273302510 -4.78D-07  8.34D-06  2.13D-07   625.9
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3273302808 -2.98D-08  1.61D-06  3.78D-09   626.2
- d= 0,ls=0.0,diis     7   -156.3273302813 -5.70D-10  6.18D-07  3.01D-10   626.5
-
-
-         Total DFT energy =     -156.327330281338
-      One electron energy =     -447.011393924580
-           Coulomb energy =      194.762121673900
-    Exchange-Corr. energy =      -24.593020816424
- Nuclear repulsion energy =      120.514962785766
-
- Numeric. integr. density =       32.000023740309
-
-     Total iterative time =      2.6s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009449D+01
-              MO Center=  5.2D-02,  1.5D+00, -2.0D-02, r^2= 2.9D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985382  10 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.200726D-01
-              MO Center=  1.1D-01,  4.6D-02,  1.9D-02, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.363600   2 C  s                30      0.257387   6 C  s         
-     6      0.195352   1 C  s                45      0.164876  10 C  s         
-    10     -0.163256   2 C  s                11      0.163255   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.953158D-01
-              MO Center= -6.4D-01, -5.1D-01,  9.5D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.557518   1 C  s                30     -0.306184   6 C  s         
-     1     -0.182318   1 C  s                 2      0.172377   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.743438D-01
-              MO Center=  3.6D-01,  4.6D-01,  1.5D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.421978  10 C  s                30      0.400786   6 C  s         
-    13     -0.197349   2 C  py               41     -0.170602  10 C  s         
-    40      0.163909  10 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.167117D-01
-              MO Center=  1.9D-01,  2.8D-01,  6.8D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.478754   2 C  s                45     -0.282290  10 C  s         
-    30     -0.241256   6 C  s                43     -0.187122  10 C  py        
-     6     -0.183865   1 C  s                27     -0.163350   6 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.648403D-01
-              MO Center=  2.6D-01, -2.1D-01,  4.3D-03, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.183026   6 C  pz               42     -0.174777  10 C  px        
-    34      0.155537   7 H  s                28     -0.152446   6 C  py        
-
- Vector   10  Occ=2.000000D+00  E=-4.449513D-01
-              MO Center= -2.1D-02,  2.6D-01,  1.1D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.225648  10 C  py               13      0.219207   2 C  py        
-     3     -0.186342   1 C  px               27      0.183985   6 C  px        
-    45     -0.160489  10 C  s                17      0.157934   2 C  py        
-
- Vector   11  Occ=2.000000D+00  E=-4.340265D-01
-              MO Center= -1.8D-01,  3.6D-02,  1.6D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.211383  10 C  px               29      0.174309   6 C  pz        
-     5      0.162128   1 C  pz                4     -0.152999   1 C  py        
-    23      0.151290   5 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.934393D-01
-              MO Center= -7.4D-01, -5.9D-01, -1.0D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.304804   1 C  pz                9      0.243300   1 C  pz        
-    19     -0.215253   3 H  s                20     -0.203201   3 H  s         
-    29     -0.161546   6 C  pz        
-
- Vector   13  Occ=2.000000D+00  E=-3.737418D-01
-              MO Center= -3.9D-01,  7.3D-02,  1.9D-01, r^2= 3.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.269027   1 C  py               42      0.222054  10 C  px        
-     8      0.211727   1 C  py               23     -0.186871   5 H  s         
-    24     -0.183601   5 H  s                51      0.170334  12 H  s         
-    52      0.166651  12 H  s                46      0.161166  10 C  px        
-
- Vector   14  Occ=2.000000D+00  E=-3.550730D-01
-              MO Center=  5.2D-01, -3.8D-01,  1.2D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.223212   6 C  py                3      0.215471   1 C  px        
-    37      0.206217   8 H  s                13     -0.195715   2 C  py        
-    36      0.194274   8 H  s                32      0.179759   6 C  py        
-    27      0.165809   6 C  px                7      0.163755   1 C  px        
-    43      0.159655  10 C  py               35     -0.157980   7 H  s         
-
- Vector   15  Occ=2.000000D+00  E=-3.229842D-01
-              MO Center=  1.9D-01,  6.0D-02,  3.1D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.271427   2 C  px               16      0.205283   2 C  px        
-    27     -0.190141   6 C  px               28      0.187012   6 C  py        
-     3     -0.173741   1 C  px               50      0.155514  11 H  s         
-    29      0.154284   6 C  pz        
-
- Vector   16  Occ=2.000000D+00  E=-2.270272D-01
-              MO Center=  1.0D-01,  6.7D-01, -1.6D-03, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.374616  10 C  pz               44      0.343096  10 C  pz        
-    18      0.317804   2 C  pz               14      0.287512   2 C  pz        
-    29     -0.161287   6 C  pz               33     -0.160508   6 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.070300D-02
-              MO Center= -8.1D-02,  5.5D-01,  2.2D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.652881   2 C  pz               48     -0.599331  10 C  pz        
-    20      0.446891   3 H  s                14      0.375009   2 C  pz        
-    39      0.361594   9 H  s                44     -0.310983  10 C  pz        
-     6     -0.210879   1 C  s                 9      0.161831   1 C  pz        
-    37     -0.158270   8 H  s         
-
- Vector   18  Occ=0.000000D+00  E= 1.081214D-01
-              MO Center=  2.9D-01, -6.1D-01, -9.3D-02, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.192646   6 C  s                 6      1.035822   1 C  s         
-    39     -0.832285   9 H  s                35     -0.723395   7 H  s         
-    24     -0.704769   5 H  s                20     -0.502521   3 H  s         
-    45      0.481344  10 C  s                52     -0.467624  12 H  s         
-    37     -0.436677   8 H  s                22     -0.423062   4 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.500064D-01
-              MO Center=  3.3D-01,  7.3D-02,  6.0D-02, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.939736   4 H  s                37      0.902004   8 H  s         
-     6     -0.725365   1 C  s                52      0.676608  12 H  s         
-    39     -0.672438   9 H  s                32     -0.566583   6 C  py        
-    45     -0.565191  10 C  s                35     -0.549882   7 H  s         
-    31     -0.485508   6 C  px                8     -0.450709   1 C  py        
-
- Vector   20  Occ=0.000000D+00  E= 1.672953D-01
-              MO Center=  3.5D-02,  4.5D-01,  6.7D-02, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.067991  11 H  s                35      0.716240   7 H  s         
-    46      0.718485  10 C  px               52     -0.634160  12 H  s         
-    22      0.618990   4 H  s                 7      0.587246   1 C  px        
-    33     -0.572904   6 C  pz               37     -0.569584   8 H  s         
-    39     -0.564675   9 H  s                31      0.381379   6 C  px        
-
- Vector   21  Occ=0.000000D+00  E= 1.720853D-01
-              MO Center= -2.1D-01, -2.7D-01, -5.4D-02, r^2= 5.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.972951   5 H  s                39     -0.865126   9 H  s         
-    52      0.828839  12 H  s                30      0.698640   6 C  s         
-    22     -0.692842   4 H  s                45     -0.640379  10 C  s         
-    33     -0.568294   6 C  pz                9     -0.545945   1 C  pz        
-    20     -0.536114   3 H  s                 7     -0.515290   1 C  px        
-
- Vector   22  Occ=0.000000D+00  E= 1.793922D-01
-              MO Center= -5.8D-01, -6.8D-01, -3.8D-02, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.860790   1 C  s                20     -1.063623   3 H  s         
-    24     -1.018608   5 H  s                30     -1.002666   6 C  s         
-    45     -0.595830  10 C  s                35      0.533663   7 H  s         
-    37      0.506416   8 H  s                50      0.464406  11 H  s         
-    39      0.448545   9 H  s                22     -0.435826   4 H  s         
-
- Vector   23  Occ=0.000000D+00  E= 2.014355D-01
-              MO Center=  8.2D-01,  3.2D-01,  1.6D-01, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.365878   6 C  s                45     -1.348549  10 C  s         
-    37     -1.056227   8 H  s                50      0.919458  11 H  s         
-    35     -0.843823   7 H  s                52      0.763149  12 H  s         
-    33      0.676406   6 C  pz               17      0.409933   2 C  py        
-    39      0.383661   9 H  s                15     -0.367916   2 C  s         
-
- Vector   24  Occ=0.000000D+00  E= 2.098443D-01
-              MO Center= -8.7D-01, -6.0D-01, -1.9D-01, r^2= 4.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.281885   3 H  s                 9      1.122480   1 C  pz        
-    22     -0.915292   4 H  s                39     -0.673110   9 H  s         
-    45     -0.604808  10 C  s                24     -0.592761   5 H  s         
-    35      0.549151   7 H  s                15      0.544765   2 C  s         
-    33     -0.519579   6 C  pz               30     -0.424453   6 C  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.345887D-01
-              MO Center= -9.9D-02,  5.1D-02,  2.3D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50     -0.980483  11 H  s                32      0.945606   6 C  py        
-    35      0.900285   7 H  s                24     -0.866001   5 H  s         
-    22      0.858411   4 H  s                 8     -0.748182   1 C  py        
-    37     -0.719992   8 H  s                46     -0.677586  10 C  px        
-    30      0.602524   6 C  s                52      0.587438  12 H  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.573032D-01
-              MO Center= -2.1D-01, -3.5D-01,  7.1D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.768822   2 C  s                 6     -1.185984   1 C  s         
-    31      1.101093   6 C  px               30     -0.944716   6 C  s         
-     7     -0.923320   1 C  px                8     -0.732371   1 C  py        
-    17     -0.692174   2 C  py               45     -0.672603  10 C  s         
-    37     -0.497420   8 H  s                47      0.401136  10 C  py        
-
- Vector   27  Occ=0.000000D+00  E= 3.372105D-01
-              MO Center=  2.0D-01,  3.0D-01, -1.1D-03, r^2= 4.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.206052   2 C  px               46     -1.448983  10 C  px        
-    30     -1.235950   6 C  s                52      1.209142  12 H  s         
-    31      1.042164   6 C  px               50     -1.034860  11 H  s         
-     6      1.003723   1 C  s                 8      0.907003   1 C  py        
-    32     -0.868514   6 C  py                7      0.789030   1 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.059145D-01
-              MO Center=  4.8D-02,  1.2D+00,  6.8D-03, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.993221   2 C  py               45     -2.950248  10 C  s         
-    47      2.661720  10 C  py               15      2.306688   2 C  s         
-     7      0.852824   1 C  px               31     -0.726178   6 C  px        
-     6      0.571727   1 C  s                37      0.543418   8 H  s         
-    48     -0.495083  10 C  pz               22      0.437769   4 H  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.503703D-01
-              MO Center= -5.3D-02, -5.9D-01,  4.1D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.706395   6 C  px                8      0.600451   1 C  py        
-    27     -0.448704   6 C  px                7     -0.420562   1 C  px        
-     3      0.417968   1 C  px               21     -0.349535   4 H  s         
-    36     -0.336933   8 H  s                43      0.337685  10 C  py        
-    15      0.333109   2 C  s                 4     -0.313226   1 C  py        
-
-
- center of mass
- --------------
- x =  -0.02845965 y =   0.08746240 z =   0.11803723
-
- moments of inertia (a.u.)
- ------------------
-         196.522939188284         -11.834041470672          13.784991764558
-         -11.834041470672         209.834330731457           7.590759353372
-          13.784991764558           7.590759353372         379.574796605372
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.079699      0.514837      0.514837     -1.109374
-     1   0 1 0     -0.200492     -0.910152     -0.910152      1.619811
-     1   0 0 1     -0.090995     -1.645083     -1.645083      3.199171
-
-     2   2 0 0    -19.006644    -73.652773    -73.652773    128.298903
-     2   1 1 0      0.349806     -3.862855     -3.862855      8.075515
-     2   1 0 1      0.172795      4.336902      4.336902     -8.501008
-     2   0 2 0    -19.731021    -68.554244    -68.554244    117.377467
-     2   0 1 1     -0.631762      2.299930      2.299930     -5.231622
-     2   0 0 2    -20.900669    -16.776408    -16.776408     12.652146
-
-
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.438333  -1.296875   0.297439    0.002418  -0.004460  -0.005225
-   2 C      -0.049051   0.295798   0.379512    0.005395  -0.007514  -0.012200
-   3 H      -2.877224  -1.973425  -1.635820   -0.004987  -0.004901  -0.004137
-   4 H      -4.001931  -0.131874   0.942901    0.008174   0.001922  -0.001512
-   5 H      -2.265872  -2.996948   1.478054    0.000930  -0.004226  -0.001845
-   6 C       2.308305  -1.223710  -0.069532    0.005078  -0.007725   0.000186
-   7 H       2.354484  -3.023055   1.013591    0.003742  -0.003468   0.023988
-   8 H       4.066296  -0.195187   0.301007    0.003881  -0.001943   0.002157
-   9 H       1.680814  -0.921673  -2.056586   -0.039963   0.047874   0.012266
-  10 C       0.098873   2.774234  -0.037414    0.004618  -0.003224  -0.015903
-  11 H      -1.548144   3.957802   0.077476    0.003833  -0.007552   0.005713
-  12 H       1.963436   3.607491  -0.341483    0.006880  -0.004785  -0.003490
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.11   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.13   |
-                 ----------------------------------------
-string: finished bead   4 energy=       -156.327330
- string: running bead                     5
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    627.5
-   Time prior to 1st pass:    627.5
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215102
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.942D+05 #integrals = 8.815D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1147122
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2301430918 -2.76D+02  8.38D-04  6.34D-04   628.3
- d= 0,ls=0.0,diis     2   -156.2303048661 -1.62D-04  3.14D-04  4.02D-05   628.8
- d= 0,ls=0.0,diis     3   -156.2302956150  9.25D-06  2.05D-04  1.13D-04   629.1
- d= 0,ls=0.0,diis     4   -156.2303115064 -1.59D-05  4.30D-05  5.39D-06   629.4
- d= 0,ls=0.0,diis     5   -156.2303122671 -7.61D-07  1.47D-05  3.28D-07   629.7
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2303123138 -4.67D-08  3.35D-06  1.98D-08   630.0
- d= 0,ls=0.0,diis     7   -156.2303123170 -3.16D-09  1.11D-06  7.99D-10   630.3
-
-
-         Total DFT energy =     -156.230312316968
-      One electron energy =     -446.078909165823
-           Coulomb energy =      194.193717043432
-    Exchange-Corr. energy =      -24.523728592858
- Nuclear repulsion energy =      120.178608398281
-
- Numeric. integr. density =       31.999987501121
-
-     Total iterative time =      2.8s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009103D+01
-              MO Center=  5.3D-02,  1.5D+00, -1.1D-01, r^2= 2.9D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985554  10 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.417151D-01
-              MO Center=  1.2D-01,  5.0D-02, -4.2D-02, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.449851   2 C  s                30      0.186670   6 C  s         
-    10     -0.173585   2 C  s                 6      0.170138   1 C  s         
-    11      0.163935   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-7.027003D-01
-              MO Center= -8.1D-01, -4.6D-01,  1.1D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.573439   1 C  s                30     -0.202287   6 C  s         
-     1     -0.188491   1 C  s                 2      0.178776   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.662428D-01
-              MO Center=  4.3D-01,  4.2D-01,  5.5D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.411919  10 C  s                30      0.402302   6 C  s         
-    13     -0.201336   2 C  py               41     -0.162425  10 C  s         
-    40      0.158260  10 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.311085D-01
-              MO Center=  4.9D-01,  9.6D-02,  8.7D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.458445   2 C  s                30     -0.331381   6 C  s         
-    45     -0.296979  10 C  s                 6     -0.163625   1 C  s         
-    27     -0.157849   6 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.757019D-01
-              MO Center= -1.3D-01, -1.4D-01, -2.8D-04, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.177421   2 C  px               42      0.172173  10 C  px        
-    15     -0.168967   2 C  s                 3     -0.151491   1 C  px        
-
- Vector   10  Occ=2.000000D+00  E=-4.486853D-01
-              MO Center= -5.3D-02,  1.4D-01,  1.4D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.208618   2 C  py               43     -0.203605  10 C  py        
-    27      0.191182   6 C  px               45     -0.190168  10 C  s         
-     4      0.178030   1 C  py               17      0.171197   2 C  py        
-     3     -0.158035   1 C  px        
-
- Vector   11  Occ=2.000000D+00  E=-4.310735D-01
-              MO Center= -6.2D-01, -2.1D-01,  4.0D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.280065   1 C  pz                9      0.220564   1 C  pz        
-    19     -0.154627   3 H  s                42      0.154907  10 C  px        
-
- Vector   12  Occ=2.000000D+00  E=-3.846104D-01
-              MO Center= -5.4D-01,  7.1D-03,  5.3D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.233087  10 C  py               13      0.219488   2 C  py        
-     4     -0.195522   1 C  py               21     -0.173536   4 H  s         
-    22     -0.170012   4 H  s                 8     -0.155126   1 C  py        
-
- Vector   13  Occ=2.000000D+00  E=-3.757501D-01
-              MO Center=  5.7D-02,  1.4D-01,  1.5D-01, r^2= 4.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.245143  10 C  px                4      0.194176   1 C  py        
-    46      0.178532  10 C  px               28     -0.171953   6 C  py        
-     8      0.154968   1 C  py               51      0.155658  12 H  s         
-    23     -0.151364   5 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.590379D-01
-              MO Center=  2.1D-01, -1.5D-01,  1.2D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.219047   1 C  px                7      0.171462   1 C  px        
-    37      0.170736   8 H  s                28      0.164056   6 C  py        
-    12     -0.158705   2 C  px               13     -0.158625   2 C  py        
-    36      0.155808   8 H  s         
-
- Vector   15  Occ=2.000000D+00  E=-3.381913D-01
-              MO Center=  1.1D-01, -7.9D-02, -3.9D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.233165   2 C  px               39     -0.192872   9 H  s         
-    14      0.179296   2 C  pz               27     -0.179305   6 C  px        
-    16      0.174796   2 C  px               28      0.160903   6 C  py        
-    18      0.155461   2 C  pz        
-
- Vector   16  Occ=2.000000D+00  E=-1.757791D-01
-              MO Center=  5.3D-01,  4.2D-01, -1.5D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.428119  10 C  pz               33     -0.387700   6 C  pz        
-    44      0.339632  10 C  pz               29     -0.288655   6 C  pz        
-    18      0.194166   2 C  pz               39      0.175401   9 H  s         
-    30      0.171528   6 C  s         
-
- Vector   17  Occ=0.000000D+00  E= 1.650301D-02
-              MO Center=  4.7D-01,  2.0D-01, -2.0D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.591335   6 C  s                48     -0.503230  10 C  pz        
-    33     -0.458538   6 C  pz               39     -0.439682   9 H  s         
-    18      0.418755   2 C  pz               45      0.319765  10 C  s         
-    44     -0.287752  10 C  pz               29     -0.258800   6 C  pz        
-    35     -0.256203   7 H  s                14      0.247257   2 C  pz        
-
- Vector   18  Occ=0.000000D+00  E= 3.642534D-02
-              MO Center=  2.0D-01, -9.8D-02, -6.3D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.143503   9 H  s                18      0.659274   2 C  pz        
-    20      0.517434   3 H  s                30     -0.357301   6 C  s         
-    15     -0.329524   2 C  s                 6     -0.323530   1 C  s         
-    14      0.313365   2 C  pz               33      0.238787   6 C  pz        
-    48     -0.217057  10 C  pz               38      0.192282   9 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.280680D-01
-              MO Center= -3.1D-01, -1.3D-01,  2.8D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.368331   1 C  s                24     -0.851051   5 H  s         
-    22     -0.846651   4 H  s                52     -0.661556  12 H  s         
-    37     -0.654534   8 H  s                45      0.605541  10 C  s         
-    30      0.541746   6 C  s                47      0.498490  10 C  py        
-    50     -0.482818  11 H  s                35     -0.476263   7 H  s         
-
- Vector   20  Occ=0.000000D+00  E= 1.599479D-01
-              MO Center=  8.6D-02, -7.7D-01,  3.8D-01, r^2= 5.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.069303   7 H  s                24      0.842441   5 H  s         
-     8      0.811297   1 C  py               32      0.808118   6 C  py        
-    37     -0.774443   8 H  s                22     -0.767282   4 H  s         
-     6      0.488913   1 C  s                33     -0.379354   6 C  pz        
-    15     -0.358985   2 C  s                 9     -0.282372   1 C  pz        
-
- Vector   21  Occ=0.000000D+00  E= 1.642960D-01
-              MO Center= -5.9D-01,  3.1D-01,  2.5D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.927111  11 H  s                22      0.872609   4 H  s         
-     7      0.811603   1 C  px               52     -0.785506  12 H  s         
-    24     -0.772413   5 H  s                46      0.729153  10 C  px        
-     6      0.461171   1 C  s                 8     -0.405194   1 C  py        
-    16      0.379391   2 C  px               35      0.373173   7 H  s         
-
- Vector   22  Occ=0.000000D+00  E= 1.764809D-01
-              MO Center= -3.0D-01, -2.8D-01, -1.4D-01, r^2= 6.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.690222   1 C  s                20     -1.146553   3 H  s         
-    30     -0.785001   6 C  s                52      0.745256  12 H  s         
-    37      0.709453   8 H  s                45     -0.702453  10 C  s         
-    24     -0.685964   5 H  s                22     -0.530264   4 H  s         
-    35      0.471114   7 H  s                31     -0.391120   6 C  px        
-
- Vector   23  Occ=0.000000D+00  E= 1.986926D-01
-              MO Center=  7.5D-01, -5.8D-02,  1.6D-01, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.712868   6 C  s                45     -1.047350  10 C  s         
-    37     -1.013518   8 H  s                35     -0.942917   7 H  s         
-    50      0.729073  11 H  s                52      0.675040  12 H  s         
-    15     -0.648978   2 C  s                20     -0.584689   3 H  s         
-     9     -0.501358   1 C  pz               17      0.391593   2 C  py        
-
- Vector   24  Occ=0.000000D+00  E= 2.059008D-01
-              MO Center= -9.4D-01,  1.2D-01, -1.5D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.351916  10 C  s                20     -1.201176   3 H  s         
-     9     -1.090889   1 C  pz               50     -0.834528  11 H  s         
-    22      0.796262   4 H  s                24      0.642187   5 H  s         
-    52     -0.639649  12 H  s                15     -0.541571   2 C  s         
-    18      0.445536   2 C  pz               39      0.413172   9 H  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.401239D-01
-              MO Center= -3.3D-01, -2.5D-02,  1.7D-01, r^2= 4.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.521019   2 C  s                 7     -0.988581   1 C  px        
-     6     -0.971400   1 C  s                50      0.864623  11 H  s         
-    30     -0.810488   6 C  s                31      0.762513   6 C  px        
-    45     -0.755348  10 C  s                46      0.635514  10 C  px        
-    24      0.534973   5 H  s                17     -0.514743   2 C  py        
-
- Vector   26  Occ=0.000000D+00  E= 2.435383D-01
-              MO Center=  2.2D-01, -3.8D-02,  2.7D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.122834   2 C  s                37     -1.002880   8 H  s         
-    35      0.988057   7 H  s                 8     -0.911511   1 C  py        
-    32      0.816149   6 C  py               22      0.793832   4 H  s         
-    52      0.728006  12 H  s                50     -0.716527  11 H  s         
-     6     -0.660180   1 C  s                24     -0.625765   5 H  s         
-
- Vector   27  Occ=0.000000D+00  E= 3.441572D-01
-              MO Center=  3.2D-01,  1.8D-01,  7.0D-02, r^2= 4.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.298552   2 C  px               30     -1.340975   6 C  s         
-    46     -1.338794  10 C  px               32     -1.181665   6 C  py        
-    15      1.073962   2 C  s                31      1.033298   6 C  px        
-    52      1.031186  12 H  s                50     -0.996315  11 H  s         
-     6      0.936077   1 C  s                 7      0.847171   1 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 3.969033D-01
-              MO Center=  1.4D-01,  9.4D-01, -3.3D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.829315   2 C  py               45     -2.448774  10 C  s         
-    47      2.364511  10 C  py               15      1.590889   2 C  s         
-    31     -1.143076   6 C  px               37      0.735324   8 H  s         
-     7      0.708911   1 C  px               30      0.666096   6 C  s         
-    52     -0.480402  12 H  s                22      0.456566   4 H  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.457120D-01
-              MO Center= -1.8D-01, -4.1D-01,  3.4D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.527662   1 C  py                7     -0.474483   1 C  px        
-    31      0.467728   6 C  px               47     -0.428075  10 C  py        
-     3      0.418004   1 C  px               43      0.411474  10 C  py        
-    27     -0.401299   6 C  px               21     -0.370392   4 H  s         
-     4     -0.312035   1 C  py               32      0.307691   6 C  py        
-
-
- center of mass
- --------------
- x =  -0.00980432 y =   0.06727706 z =   0.10073289
-
- moments of inertia (a.u.)
- ------------------
-         196.674802704434         -10.709776268722           6.668321128059
-         -10.709776268722         212.897528486836          18.999403451914
-           6.668321128059          18.999403451914         382.191632510826
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.258024      0.301343      0.301343     -0.860710
-     1   0 1 0     -0.230184     -0.818855     -0.818855      1.407526
-     1   0 0 1     -0.033472     -1.440439     -1.440439      2.847406
-
-     2   2 0 0    -19.326506    -74.257729    -74.257729    129.188952
-     2   1 1 0      0.769647     -3.673245     -3.673245      8.116137
-     2   1 0 1      0.197437      2.187187      2.187187     -4.176936
-     2   0 2 0    -20.466243    -68.663240    -68.663240    116.860238
-     2   0 1 1     -0.664780      5.699205      5.699205    -12.063191
-     2   0 0 2    -21.054537    -16.974312    -16.974312     12.894087
-
-
- Parallel integral file used      23 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.440526  -1.300337   0.295670    0.001540  -0.003757  -0.003193
-   2 C       0.021629   0.215149   0.249875    0.011979  -0.019798  -0.008855
-   3 H      -2.990781  -1.930538  -1.610248   -0.002987  -0.002060  -0.002863
-   4 H      -3.938713  -0.092311   1.028918    0.003831   0.000918  -0.001291
-   5 H      -2.266629  -2.995524   1.475115   -0.000498  -0.003039  -0.001151
-   6 C       2.371947  -1.280102   0.132853    0.004503  -0.005326   0.023269
-   7 H       2.387763  -3.104305   1.155600    0.003722  -0.004610   0.022857
-   8 H       4.111211  -0.193910   0.306868    0.002486   0.000459  -0.000582
-   9 H       1.104467  -0.187893  -2.058549   -0.041942   0.054615  -0.011836
-  10 C       0.100333   2.760582  -0.211803    0.006075  -0.006225  -0.025105
-  11 H      -1.544598   3.901193   0.091773    0.006504  -0.006505   0.009032
-  12 H       1.956276   3.639069  -0.341637    0.004787  -0.004673  -0.000281
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.02   |       0.08   |
-                 ----------------------------------------
-                 |  WALL  |       0.02   |       0.13   |
-                 ----------------------------------------
-string: finished bead   5 energy=       -156.230312
- string: running bead                     6
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    631.2
-   Time prior to 1st pass:    631.2
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214971
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.942D+05 #integrals = 8.824D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     1  moved=     1  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1146392
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2282266395 -2.76D+02  8.24D-04  6.31D-04   632.0
- d= 0,ls=0.0,diis     2   -156.2283841602 -1.58D-04  2.52D-04  2.84D-05   632.3
- d= 0,ls=0.0,diis     3   -156.2283786979  5.46D-06  1.71D-04  7.43D-05   632.7
- d= 0,ls=0.0,diis     4   -156.2283887986 -1.01D-05  4.23D-05  4.98D-06   633.0
- d= 0,ls=0.0,diis     5   -156.2283895092 -7.11D-07  1.27D-05  2.89D-07   633.3
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2283895491 -3.99D-08  2.94D-06  1.50D-08   633.6
- d= 0,ls=0.0,diis     7   -156.2283895514 -2.33D-09  8.86D-07  6.50D-10   634.0
-
-
-         Total DFT energy =     -156.228389551444
-      One electron energy =     -446.037564535624
-           Coulomb energy =      194.171312184970
-    Exchange-Corr. energy =      -24.523524834620
- Nuclear repulsion energy =      120.161387633830
-
- Numeric. integr. density =       31.999979834887
-
-     Total iterative time =      2.8s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009135D+01
-              MO Center=  1.3D+00, -6.8D-01,  2.2D-01, r^2= 2.9D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985558   6 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.422143D-01
-              MO Center=  1.0D-01,  9.1D-02, -5.1D-02, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.452250   2 C  s                45      0.184394  10 C  s         
-    10     -0.173858   2 C  s                 6      0.169947   1 C  s         
-    11      0.164042   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-7.029283D-01
-              MO Center= -8.4D-01, -4.1D-01,  9.9D-02, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.573472   1 C  s                45     -0.200502  10 C  s         
-     1     -0.188588   1 C  s                 2      0.178901   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.660065D-01
-              MO Center=  5.6D-01,  1.9D-01,  9.2D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.411532   6 C  s                45     -0.401537  10 C  s         
-    13     -0.175522   2 C  py               26      0.162231   6 C  s         
-    25     -0.158133   6 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.316178D-01
-              MO Center=  3.2D-01,  4.0D-01,  4.0D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.457541   2 C  s                45     -0.332669  10 C  s         
-    30     -0.298641   6 C  s                43     -0.183132  10 C  py        
-     6     -0.162600   1 C  s         
-
- Vector    9  Occ=2.000000D+00  E=-4.759338D-01
-              MO Center= -2.0D-01, -2.4D-02, -1.8D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.188091   1 C  px               15      0.170879   2 C  s         
-
- Vector   10  Occ=2.000000D+00  E=-4.487991D-01
-              MO Center=  5.7D-02, -5.9D-02,  1.7D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.220500   1 C  py               27      0.199640   6 C  px        
-    30      0.189955   6 C  s                42     -0.166859  10 C  px        
-     8      0.155891   1 C  py               12     -0.151129   2 C  px        
-
- Vector   11  Occ=2.000000D+00  E=-4.312610D-01
-              MO Center= -5.4D-01, -3.8D-01,  6.7D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.258633   1 C  pz                9      0.204698   1 C  pz        
-    28      0.180241   6 C  py               19     -0.155296   3 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.841771D-01
-              MO Center= -2.8D-01, -4.3D-01,  1.3D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.196035   1 C  pz               28     -0.176321   6 C  py        
-    23      0.174119   5 H  s                24      0.170925   5 H  s         
-    27      0.171325   6 C  px                9      0.159673   1 C  pz        
-    12     -0.158609   2 C  px               43     -0.157682  10 C  py        
-
- Vector   13  Occ=2.000000D+00  E=-3.758881D-01
-              MO Center=  1.3D-01,  5.7D-02,  1.6D-01, r^2= 4.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.224945  10 C  px               28     -0.202301   6 C  py        
-     4      0.194166   1 C  py               46      0.167815  10 C  px        
-     8      0.154668   1 C  py               36     -0.153084   8 H  s         
-    32     -0.151268   6 C  py        
-
- Vector   14  Occ=2.000000D+00  E=-3.594388D-01
-              MO Center= -3.4D-02,  2.8D-01,  5.1D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.229492   2 C  px                3      0.223078   1 C  px        
-    42      0.205161  10 C  px                7      0.177497   1 C  px        
-    27      0.173855   6 C  px               52      0.165830  12 H  s         
-    46      0.162519  10 C  px               51      0.151516  12 H  s         
-
- Vector   15  Occ=2.000000D+00  E=-3.391463D-01
-              MO Center= -1.6D-02,  1.4D-01, -7.4D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.255468   2 C  py               43     -0.202624  10 C  py        
-    17      0.192094   2 C  py               39     -0.192680   9 H  s         
-    44      0.169332  10 C  pz               29      0.151626   6 C  pz        
-
- Vector   16  Occ=2.000000D+00  E=-1.740639D-01
-              MO Center=  6.4D-01,  2.4D-01, -1.2D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.417091   6 C  pz               48     -0.400684  10 C  pz        
-    29      0.323729   6 C  pz               44     -0.309895  10 C  pz        
-    18      0.209866   2 C  pz               39      0.170779   9 H  s         
-    45      0.170123  10 C  s                14      0.152760   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 1.447801D-02
-              MO Center=  4.4D-01,  3.0D-01, -2.5D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.594923  10 C  s                33     -0.486748   6 C  pz        
-    39     -0.482887   9 H  s                48     -0.469293  10 C  pz        
-    18      0.375309   2 C  pz               30      0.323240   6 C  s         
-    29     -0.284014   6 C  pz               44     -0.265226  10 C  pz        
-    50     -0.252853  11 H  s                14      0.227556   2 C  pz        
-
- Vector   18  Occ=0.000000D+00  E= 3.640341D-02
-              MO Center=  9.7D-02,  4.9D-02, -6.3D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.128309   9 H  s                18      0.690718   2 C  pz        
-    20      0.524992   3 H  s                15     -0.341046   2 C  s         
-    14      0.326398   2 C  pz                6     -0.317674   1 C  s         
-    45     -0.314693  10 C  s                33     -0.222961   6 C  pz        
-     9      0.200458   1 C  pz               48      0.200533  10 C  pz        
-
- Vector   19  Occ=0.000000D+00  E= 1.278925D-01
-              MO Center= -3.3D-01, -1.2D-01,  2.8D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.368857   1 C  s                22     -0.851063   4 H  s         
-    24     -0.851219   5 H  s                37     -0.657993   8 H  s         
-    52     -0.650879  12 H  s                30      0.603592   6 C  s         
-    45      0.548347  10 C  s                47      0.530507  10 C  py        
-    35     -0.483312   7 H  s                50     -0.483024  11 H  s         
-
- Vector   20  Occ=0.000000D+00  E= 1.602820D-01
-              MO Center= -6.9D-01,  5.2D-01,  1.8D-01, r^2= 5.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.053891  11 H  s                22      0.864020   4 H  s         
-    46      0.834677  10 C  px               24     -0.786103   5 H  s         
-    52     -0.773448  12 H  s                 7      0.698675   1 C  px        
-     8     -0.524308   1 C  py                6      0.482686   1 C  s         
-    15     -0.362573   2 C  s                47     -0.298050  10 C  py        
-
- Vector   21  Occ=0.000000D+00  E= 1.641947D-01
-              MO Center= -8.6D-02, -5.6D-01,  3.8D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.937750   7 H  s                 8      0.872434   1 C  py        
-    24      0.846717   5 H  s                37     -0.777252   8 H  s         
-    22     -0.769303   4 H  s                32      0.684520   6 C  py        
-     6      0.505821   1 C  s                50      0.394266  11 H  s         
-    15     -0.383991   2 C  s                45     -0.335064  10 C  s         
-
- Vector   22  Occ=0.000000D+00  E= 1.764841D-01
-              MO Center= -3.6D-01, -1.4D-01, -1.7D-01, r^2= 6.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.688324   1 C  s                20     -1.147746   3 H  s         
-    45     -0.771744  10 C  s                37      0.760827   8 H  s         
-    30     -0.710807   6 C  s                52      0.707576  12 H  s         
-    22     -0.667608   4 H  s                24     -0.546369   5 H  s         
-    50      0.463074  11 H  s                31     -0.435441   6 C  px        
-
- Vector   23  Occ=0.000000D+00  E= 1.991206D-01
-              MO Center=  3.5D-01,  7.3D-01,  5.1D-02, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.726350  10 C  s                30     -1.074491   6 C  s         
-    52     -1.019620  12 H  s                50     -0.953764  11 H  s         
-    35      0.738750   7 H  s                37      0.691832   8 H  s         
-    15     -0.620143   2 C  s                20     -0.552730   3 H  s         
-     9     -0.501264   1 C  pz               17     -0.416148   2 C  py        
-
- Vector   24  Occ=0.000000D+00  E= 2.056962D-01
-              MO Center= -4.2D-01, -8.6D-01, -3.5D-03, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.332010   6 C  s                20     -1.215488   3 H  s         
-     9     -1.115634   1 C  pz               35     -0.819798   7 H  s         
-    24      0.804785   5 H  s                22      0.641948   4 H  s         
-    37     -0.621280   8 H  s                15     -0.567305   2 C  s         
-    39      0.426589   9 H  s                18      0.411160   2 C  pz        
-
- Vector   25  Occ=0.000000D+00  E= 2.397171D-01
-              MO Center= -2.4D-01, -2.0D-01,  2.0D-01, r^2= 4.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.547377   2 C  s                 6     -0.987338   1 C  s         
-    35      0.844709   7 H  s                47      0.842102  10 C  py        
-    45     -0.812637  10 C  s                 8     -0.785833   1 C  py        
-    30     -0.758841   6 C  s                 7     -0.688082   1 C  px        
-    31      0.600458   6 C  px               16     -0.532811   2 C  px        
-
- Vector   26  Occ=0.000000D+00  E= 2.440370D-01
-              MO Center=  5.8D-02,  3.1D-01,  2.2D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.058531   2 C  s                46      1.020525  10 C  px        
-    50      1.007916  11 H  s                52     -1.010357  12 H  s         
-     7     -0.820423   1 C  px               24      0.784018   5 H  s         
-    37      0.740276   8 H  s                35     -0.735904   7 H  s         
-    32     -0.670639   6 C  py               22     -0.641101   4 H  s         
-
- Vector   27  Occ=0.000000D+00  E= 3.444952D-01
-              MO Center=  2.9D-01,  2.3D-01,  6.4D-02, r^2= 4.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.722134   2 C  py               16      1.526104   2 C  px        
-    47      1.473225  10 C  py               32     -1.423751   6 C  py        
-    45     -1.342457  10 C  s                 7      1.135165   1 C  px        
-    15      1.102527   2 C  s                37      1.019219   8 H  s         
-    35     -0.991472   7 H  s                 6      0.932505   1 C  s         
-
- Vector   28  Occ=0.000000D+00  E= 3.965282D-01
-              MO Center=  8.5D-01, -3.2D-01,  1.6D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.412330   6 C  s                16      2.246345   2 C  px        
-    31      2.195949   6 C  px               17     -1.747332   2 C  py        
-    15      1.537191   2 C  s                32     -0.978066   6 C  py        
-    47     -0.856738  10 C  py                8      0.828495   1 C  py        
-    46     -0.798002  10 C  px               52      0.743403  12 H  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.456401D-01
-              MO Center= -4.5D-01,  6.7D-02, -3.9D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.625010   1 C  py               46     -0.513115  10 C  px        
-     4     -0.482771   1 C  py               31      0.412035   6 C  px        
-    42      0.396433  10 C  px               27     -0.380092   6 C  px        
-    23      0.373054   5 H  s                 9     -0.337936   1 C  pz        
-    21     -0.272267   4 H  s                39      0.266235   9 H  s         
-
-
- center of mass
- --------------
- x =   0.01699959 y =   0.02113048 z =   0.10854963
-
- moments of inertia (a.u.)
- ------------------
-         196.924452056447         -12.052417285529          -2.189396035592
-         -12.052417285529         217.646291001335          34.046108414239
-          -2.189396035592          34.046108414239         377.707320272585
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.329125     -0.006551     -0.006551     -0.316024
-     1   0 1 0     -0.117138     -0.296868     -0.296868      0.476597
-     1   0 0 1     -0.055726     -1.536623     -1.536623      3.017520
-
-     2   2 0 0    -19.355756    -74.148657    -74.148657    128.941558
-     2   1 1 0      0.701654     -4.171438     -4.171438      9.044530
-     2   1 0 1     -0.406073     -0.599620     -0.599620      0.793166
-     2   0 2 0    -20.140917    -67.322176    -67.322176    114.503435
-     2   0 1 1      0.349245     10.461518     10.461518    -20.573791
-     2   0 0 2    -21.369810    -18.472169    -18.472169     15.574529
-
-
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.433797  -1.312094   0.297409   -0.001989   0.002236  -0.003922
-   2 C       0.137137   0.013181   0.275560   -0.009738   0.018083  -0.013698
-   3 H      -3.006765  -1.900932  -1.613985   -0.002715  -0.002005  -0.002648
-   4 H      -3.921847  -0.069000   1.027337   -0.002547   0.000610  -0.001796
-   5 H      -2.296668  -2.997749   1.473151    0.002676   0.002282  -0.001503
-   6 C       2.383159  -1.275912   0.418757    0.001177   0.002346  -0.026115
-   7 H       2.442210  -3.143115   1.204484   -0.002887   0.009967   0.006699
-   8 H       4.111622  -0.171366   0.256945   -0.001370   0.006257  -0.001998
-   9 H       0.680920   0.559119  -2.170936    0.024916  -0.061839   0.006277
-  10 C       0.127095   2.693135  -0.480317   -0.005014   0.011345   0.019859
-  11 H      -1.536740   3.825270   0.067090   -0.003960   0.009462   0.019728
-  12 H       1.929678   3.664512  -0.295019    0.001452   0.001255  -0.000883
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.11   |
-                 ----------------------------------------
-string: finished bead   6 energy=       -156.228390
- string: running bead                     7
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    634.7
-   Time prior to 1st pass:    634.7
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214898
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.943D+05 #integrals = 8.851D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1146048
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3257012263 -2.77D+02  7.23D-04  7.39D-04   635.2
- d= 0,ls=0.0,diis     2   -156.3258476821 -1.46D-04  2.70D-04  8.92D-05   635.5
- d= 0,ls=0.0,diis     3   -156.3258500132 -2.33D-06  1.31D-04  7.92D-05   635.8
- d= 0,ls=0.0,diis     4   -156.3258598981 -9.88D-06  2.80D-05  2.86D-06   636.1
- d= 0,ls=0.0,diis     5   -156.3258602425 -3.44D-07  8.48D-06  2.31D-07   636.4
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3258602750 -3.25D-08  1.75D-06  4.49D-09   636.8
- d= 0,ls=0.0,diis     7   -156.3258602757 -6.81D-10  7.39D-07  4.28D-10   637.1
-
-
-         Total DFT energy =     -156.325860275719
-      One electron energy =     -446.940476638362
-           Coulomb energy =      194.723732788849
-    Exchange-Corr. energy =      -24.590547438130
- Nuclear repulsion energy =      120.481431011924
-
- Numeric. integr. density =       32.000023903429
-
-     Total iterative time =      2.4s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009448D+01
-              MO Center=  1.3D+00, -6.6D-01,  3.1D-01, r^2= 2.9D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985388   6 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.203762D-01
-              MO Center=  8.3D-02,  9.8D-02,  9.5D-03, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.364918   2 C  s                45      0.257462  10 C  s         
-     6      0.194410   1 C  s                10     -0.163346   2 C  s         
-    11      0.163140   2 C  s                30      0.163860   6 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.954233D-01
-              MO Center= -7.9D-01, -2.5D-01,  5.6D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.558101   1 C  s                45     -0.305063  10 C  s         
-     1     -0.182526   1 C  s                 2      0.172582   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.741876D-01
-              MO Center=  5.7D-01,  1.0D-01,  7.4D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.422488   6 C  s                45     -0.399581  10 C  s         
-    26      0.170857   6 C  s                25     -0.164150   6 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.169825D-01
-              MO Center=  3.2D-01,  7.5D-02,  1.0D-01, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.477758   2 C  s                30     -0.281979   6 C  s         
-    45     -0.243763  10 C  s                 6     -0.182848   1 C  s         
-    43     -0.177653  10 C  py               27     -0.171570   6 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.652092D-01
-              MO Center= -5.2D-02,  3.4D-01, -8.2D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.184328  10 C  py               49      0.155149  11 H  s         
-
- Vector   10  Occ=2.000000D+00  E=-4.450804D-01
-              MO Center=  1.8D-01, -9.1D-02,  1.6D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.202201   1 C  py               12     -0.195716   2 C  px        
-    42     -0.193375  10 C  px               27      0.174541   6 C  px        
-    30      0.161566   6 C  s                28     -0.152547   6 C  py        
-
- Vector   11  Occ=2.000000D+00  E=-4.335243D-01
-              MO Center= -8.4D-02, -1.6D-01,  5.2D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.210215   6 C  py               44      0.177160  10 C  pz        
-     4      0.152643   1 C  py               21      0.152444   4 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.933588D-01
-              MO Center= -8.8D-01, -3.4D-01, -1.4D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.321888   1 C  pz                9      0.256395   1 C  pz        
-    19     -0.214702   3 H  s                20     -0.202710   3 H  s         
-
- Vector   13  Occ=2.000000D+00  E=-3.737761D-01
-              MO Center= -1.7D-01, -3.0D-01,  2.5D-01, r^2= 3.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.206361   6 C  px                3      0.199425   1 C  px        
-     4     -0.199369   1 C  py               21     -0.185097   4 H  s         
-    22     -0.181624   4 H  s                36      0.170221   8 H  s         
-    37      0.166364   8 H  s                 8     -0.160979   1 C  py        
-     7      0.154802   1 C  px        
-
- Vector   14  Occ=2.000000D+00  E=-3.552078D-01
-              MO Center= -7.6D-02,  6.6D-01, -3.6D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.265646  10 C  px               12     -0.238148   2 C  px        
-    46      0.215255  10 C  px               52      0.205144  12 H  s         
-     3      0.192310   1 C  px               51      0.192965  12 H  s         
-    50     -0.156454  11 H  s                 7      0.151111   1 C  px        
-    27      0.151030   6 C  px        
-
- Vector   15  Occ=2.000000D+00  E=-3.230244D-01
-              MO Center=  1.4D-01,  1.7D-01,  1.3D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.301489   2 C  py               17      0.220568   2 C  py        
-    44      0.218107  10 C  pz               43     -0.213932  10 C  py        
-    48      0.179795  10 C  pz               47     -0.163105  10 C  py        
-     4     -0.153888   1 C  py               35      0.154464   7 H  s         
-
- Vector   16  Occ=2.000000D+00  E=-2.262043D-01
-              MO Center=  6.1D-01, -2.1D-01,  1.3D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.365132   6 C  pz               18      0.330922   2 C  pz        
-    29      0.332411   6 C  pz               14      0.292909   2 C  pz        
-    44     -0.173124  10 C  pz               48     -0.171318  10 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.081460D-02
-              MO Center=  4.1D-01, -3.1D-01,  1.5D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.630547   2 C  pz               33     -0.585336   6 C  pz        
-    20      0.445924   3 H  s                14      0.366582   2 C  pz        
-    39      0.360345   9 H  s                29     -0.296693   6 C  pz        
-     6     -0.209422   1 C  s                32     -0.174287   6 C  py        
-     9      0.172519   1 C  pz               52     -0.158595  12 H  s         
-
- Vector   18  Occ=0.000000D+00  E= 1.073556D-01
-              MO Center= -3.5D-01,  5.5D-01, -2.9D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.195148  10 C  s                 6      1.019714   1 C  s         
-    39     -0.853636   9 H  s                50     -0.720539  11 H  s         
-    22     -0.694639   4 H  s                20     -0.501192   3 H  s         
-    30      0.471980   6 C  s                37     -0.456521   8 H  s         
-    52     -0.425949  12 H  s                 7     -0.414964   1 C  px        
-
- Vector   19  Occ=0.000000D+00  E= 1.493939D-01
-              MO Center=  2.3D-01,  2.3D-01,  2.8D-02, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.951188   5 H  s                52      0.894193  12 H  s         
-     6     -0.757557   1 C  s                39     -0.690727   9 H  s         
-    37      0.675513   8 H  s                46     -0.655778  10 C  px        
-    30     -0.574001   6 C  s                50     -0.506662  11 H  s         
-    31     -0.454959   6 C  px               48     -0.454009  10 C  pz        
-
- Vector   20  Occ=0.000000D+00  E= 1.668319D-01
-              MO Center=  3.6D-01, -7.7D-02,  1.4D-01, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.052344   7 H  s                50      0.757421  11 H  s         
-    32      0.673093   6 C  py               46      0.622420  10 C  px        
-    37     -0.614454   8 H  s                52     -0.596374  12 H  s         
-    39     -0.575150   9 H  s                24      0.569959   5 H  s         
-    48     -0.516555  10 C  pz                7      0.412727   1 C  px        
-
- Vector   21  Occ=0.000000D+00  E= 1.718538D-01
-              MO Center= -3.8D-01, -4.5D-02, -5.0D-02, r^2= 5.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.010199   4 H  s                39     -0.839096   9 H  s         
-    37      0.828114   8 H  s                 8     -0.822743   1 C  py        
-    24     -0.712779   5 H  s                45      0.701201  10 C  s         
-    30     -0.597893   6 C  s                47     -0.524280  10 C  py        
-    20     -0.485192   3 H  s                50      0.428736  11 H  s         
-
- Vector   22  Occ=0.000000D+00  E= 1.792231D-01
-              MO Center= -8.5D-01, -1.7D-01, -1.2D-01, r^2= 5.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.860409   1 C  s                20     -1.082596   3 H  s         
-    22     -0.989740   4 H  s                45     -0.959919  10 C  s         
-    30     -0.624066   6 C  s                50      0.539056  11 H  s         
-    52      0.497967  12 H  s                37      0.472896   8 H  s         
-    35      0.465844   7 H  s                24     -0.454582   5 H  s         
-
- Vector   23  Occ=0.000000D+00  E= 2.010531D-01
-              MO Center=  6.8D-01,  5.8D-01,  1.3D-01, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45     -1.379409  10 C  s                30      1.357636   6 C  s         
-    52      1.053847  12 H  s                35     -0.924079   7 H  s         
-    50      0.846433  11 H  s                37     -0.769412   8 H  s         
-    48     -0.610118  10 C  pz               17      0.475224   2 C  py        
-    39     -0.361208   9 H  s                15      0.356734   2 C  s         
-
- Vector   24  Occ=0.000000D+00  E= 2.097002D-01
-              MO Center= -9.5D-01, -4.7D-01, -2.1D-01, r^2= 4.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.284228   3 H  s                 9      1.176479   1 C  pz        
-    24     -0.920834   5 H  s                39     -0.660611   9 H  s         
-    30     -0.599875   6 C  s                22     -0.590011   4 H  s         
-    15      0.552032   2 C  s                50      0.548654  11 H  s         
-    48     -0.476742  10 C  pz               45     -0.444286  10 C  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.344607D-01
-              MO Center= -4.8D-02, -3.3D-02,  2.4D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.983377   7 H  s                50     -0.895820  11 H  s         
-    22      0.869618   4 H  s                24     -0.845862   5 H  s         
-    46     -0.807981  10 C  px                8     -0.772457   1 C  py        
-    52      0.711634  12 H  s                45     -0.611738  10 C  s         
-    32      0.590603   6 C  py               37     -0.582879   8 H  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.566972D-01
-              MO Center= -4.3D-01,  3.1D-02,  1.9D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.755231   2 C  s                 6     -1.183107   1 C  s         
-     7     -1.089478   1 C  px               47      0.981791  10 C  py        
-    45     -0.929891  10 C  s                16     -0.687612   2 C  px        
-    30     -0.662723   6 C  s                52     -0.509855  12 H  s         
-    46      0.481488  10 C  px                8     -0.439414   1 C  py        
-
- Vector   27  Occ=0.000000D+00  E= 3.371189D-01
-              MO Center=  3.5D-01,  4.3D-02,  4.0D-02, r^2= 4.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.799792   2 C  py               32     -1.304418   6 C  py        
-    47      1.292177  10 C  py               45     -1.242860  10 C  s         
-    16      1.201588   2 C  px               37      1.207287   8 H  s         
-     7      1.165710   1 C  px               35     -1.032834   7 H  s         
-     6      1.000048   1 C  s                31     -0.574892   6 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.060383D-01
-              MO Center=  9.9D-01, -5.0D-01,  2.7D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.941070   6 C  s                16      2.697246   2 C  px        
-    31      2.372646   6 C  px               15      2.300389   2 C  s         
-    17     -1.320946   2 C  py               32     -1.299993   6 C  py        
-     8      0.865891   1 C  py               46     -0.734388  10 C  px        
-     6      0.566005   1 C  s                52      0.546563  12 H  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.498970D-01
-              MO Center= -5.4D-01,  2.7D-01, -9.2D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.617146   1 C  py               47     -0.568994  10 C  py        
-     4     -0.491235   1 C  py               46     -0.453849  10 C  px        
-    42      0.399407  10 C  px               23      0.350571   5 H  s         
-    51      0.335606  12 H  s                15     -0.328695   2 C  s         
-    27     -0.328912   6 C  px                9     -0.318092   1 C  pz        
-
-
- center of mass
- --------------
- x =   0.02378112 y =  -0.00026258 z =   0.13252492
-
- moments of inertia (a.u.)
- ------------------
-         195.161713471726         -14.290052100119          -7.627395087160
-         -14.290052100119         223.123039123788          43.991333237301
-          -7.627395087160          43.991333237301         368.208356358966
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.201543      0.028643      0.028643     -0.258829
-     1   0 1 0      0.009953     -0.121550     -0.121550      0.253053
-     1   0 0 1     -0.120007     -1.783993     -1.783993      3.447980
-
-     2   2 0 0    -19.115574    -73.642371    -73.642371    128.169168
-     2   1 1 0      0.349191     -4.940760     -4.940760     10.230712
-     2   1 0 1     -0.293776     -2.169408     -2.169408      4.045039
-     2   0 2 0    -19.366116    -65.027311    -65.027311    110.688507
-     2   0 1 1      0.148132     13.507860     13.507860    -26.867588
-     2   0 0 2    -21.167534    -20.363712    -20.363712     19.559890
-
-
- Parallel integral file used      23 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.429331  -1.310721   0.300328   -0.002135   0.002942  -0.006457
-   2 C       0.154218  -0.057431   0.431911   -0.002267   0.006575  -0.015829
-   3 H      -2.982168  -1.790379  -1.661634   -0.006229  -0.002711  -0.004222
-   4 H      -3.923384  -0.067499   1.031315   -0.002838   0.002188  -0.002925
-   5 H      -2.350198  -3.050375   1.389983    0.005904   0.005437  -0.002037
-   6 C       2.372079  -1.241503   0.590896    0.002106   0.001895  -0.017048
-   7 H       2.490873  -3.175701   1.205625   -0.004803   0.007726   0.003652
-   8 H       4.092478  -0.151454   0.249704    0.000182   0.007213  -0.005331
-   9 H       0.362295   1.403798  -2.416344    0.017936  -0.056078   0.027341
-  10 C       0.170809   2.564342  -0.658815   -0.004159   0.009796  -0.000229
-  11 H      -1.464159   3.727651  -0.041180   -0.003941   0.010166   0.021926
-  12 H       1.908777   3.628894  -0.295410    0.000244   0.004851   0.001157
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.11   |
-                 ----------------------------------------
-string: finished bead   7 energy=       -156.325860
- string: running bead                     8
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    637.8
-   Time prior to 1st pass:    637.8
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214900
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.924D+05 #integrals = 8.816D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1146048
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3631131148 -2.76D+02  4.76D-04  3.70D-04   638.3
- d= 0,ls=0.0,diis     2   -156.3631899400 -7.68D-05  9.95D-05  6.12D-06   638.6
- d= 0,ls=0.0,diis     3   -156.3631904444 -5.04D-07  4.10D-05  6.12D-06   638.9
- d= 0,ls=0.0,diis     4   -156.3631912351 -7.91D-07  9.77D-06  1.77D-07   639.2
- d= 0,ls=0.0,diis     5   -156.3631912449 -9.83D-09  4.83D-06  1.07D-07   639.5
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3631912591 -1.42D-08  8.54D-07  1.13D-09   639.8
- d= 0,ls=0.0,diis     7   -156.3631912593 -1.69D-10  3.86D-07  1.37D-10   640.1
-
-
-         Total DFT energy =     -156.363191259305
-      One electron energy =     -445.877827835539
-           Coulomb energy =      194.211903986052
-    Exchange-Corr. energy =      -24.596419796219
- Nuclear repulsion energy =      119.899152386401
-
- Numeric. integr. density =       31.999980888240
-
-     Total iterative time =      2.3s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009931D+01
-              MO Center=  1.2D+00, -6.4D-01,  3.5D-01, r^2= 3.1D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985157   6 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.082092D-01
-              MO Center=  5.8D-02,  5.4D-02,  3.7D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.338591   2 C  s                45      0.251664  10 C  s         
-     6      0.222105   1 C  s                30      0.188440   6 C  s         
-    11      0.169052   2 C  s                10     -0.162179   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.910815D-01
-              MO Center= -7.4D-01, -1.1D-01,  3.0D-03, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.536062   1 C  s                45     -0.354713  10 C  s         
-     1     -0.175747   1 C  s                 2      0.166424   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.770557D-01
-              MO Center=  4.9D-01,  1.4D-01,  3.2D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.411527   6 C  s                45     -0.401685  10 C  s         
-    26      0.168832   6 C  s                25     -0.161163   6 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.168471D-01
-              MO Center=  3.6D-01, -1.4D-01,  1.2D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.476560   2 C  s                30     -0.284713   6 C  s         
-    45     -0.201644  10 C  s                 6     -0.185881   1 C  s         
-    27     -0.183610   6 C  px               43     -0.156514  10 C  py        
-
- Vector    9  Occ=2.000000D+00  E=-4.526144D-01
-              MO Center=  3.4D-01, -1.4D-01,  1.5D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.247021   6 C  py               34     -0.162151   7 H  s         
-     3     -0.160965   1 C  px               32      0.155097   6 C  py        
-
- Vector   10  Occ=2.000000D+00  E=-4.437301D-01
-              MO Center=  8.2D-02, -1.5D-02,  9.5D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.204498   1 C  py               27      0.197679   6 C  px        
-    12     -0.165530   2 C  px               42     -0.165711  10 C  px        
-    23     -0.152663   5 H  s                43     -0.150439  10 C  py        
-    51     -0.150798  12 H  s         
-
- Vector   11  Occ=2.000000D+00  E=-4.355501D-01
-              MO Center= -4.4D-01,  4.0D-01, -2.3D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.250288  10 C  pz               38     -0.178531   9 H  s         
-    48      0.178583  10 C  pz                5      0.168842   1 C  pz        
-    39     -0.159680   9 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.867417D-01
-              MO Center= -9.4D-01,  3.3D-02, -2.6D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.309335   1 C  pz                9      0.247180   1 C  pz        
-    19     -0.207749   3 H  s                20     -0.195627   3 H  s         
-    44     -0.194209  10 C  pz               48     -0.155070  10 C  pz        
-
- Vector   13  Occ=2.000000D+00  E=-3.720532D-01
-              MO Center= -3.3D-01, -4.0D-01,  2.5D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.220085   1 C  py               27     -0.205951   6 C  px        
-     3     -0.191817   1 C  px                8      0.178094   1 C  py        
-    23     -0.176497   5 H  s                21      0.166062   4 H  s         
-    22      0.163400   4 H  s                24     -0.163092   5 H  s         
-    36     -0.154100   8 H  s                37     -0.152778   8 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.603772D-01
-              MO Center=  8.1D-02,  7.4D-01, -1.0D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.279611  10 C  px               12     -0.236083   2 C  px        
-    46      0.230841  10 C  px               51      0.187879  12 H  s         
-    52      0.188437  12 H  s                 3      0.172625   1 C  px        
-    27      0.159537   6 C  px               50     -0.158390  11 H  s         
-
- Vector   15  Occ=2.000000D+00  E=-3.308586D-01
-              MO Center=  1.9D-01, -4.4D-02,  8.6D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.279474   2 C  py               43     -0.238067  10 C  py        
-    17      0.192205   2 C  py               47     -0.183321  10 C  py        
-     4     -0.170574   1 C  py               28     -0.168922   6 C  py        
-    35      0.165330   7 H  s                44      0.155657  10 C  pz        
-     3     -0.154842   1 C  px        
-
- Vector   16  Occ=2.000000D+00  E=-2.383711D-01
-              MO Center=  5.6D-01, -2.7D-01,  1.9D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.365150   6 C  pz               29      0.337555   6 C  pz        
-    18      0.314783   2 C  pz               14      0.298333   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.324330D-02
-              MO Center=  4.4D-01, -2.7D-01,  1.7D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.605381   6 C  pz               18      0.581896   2 C  pz        
-    20      0.396610   3 H  s                14      0.357454   2 C  pz        
-    39      0.343763   9 H  s                29     -0.316536   6 C  pz        
-    17      0.182039   2 C  py               32     -0.178664   6 C  py        
-     6     -0.157768   1 C  s                 9      0.151438   1 C  pz        
-
- Vector   18  Occ=0.000000D+00  E= 1.168563D-01
-              MO Center= -3.3D-01,  2.6D-01, -1.0D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.242925   1 C  s                45      1.174624  10 C  s         
-    22     -0.717509   4 H  s                50     -0.652667  11 H  s         
-    39     -0.625764   9 H  s                52     -0.625845  12 H  s         
-    24     -0.617642   5 H  s                30      0.610217   6 C  s         
-    20     -0.583062   3 H  s                37     -0.563727   8 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.575539D-01
-              MO Center=  1.3D-02,  4.9D-01, -4.2D-02, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.909433  12 H  s                46     -0.807285  10 C  px        
-    24      0.692242   5 H  s                37      0.690988   8 H  s         
-    50     -0.694202  11 H  s                22     -0.643684   4 H  s         
-    39     -0.612591   9 H  s                30     -0.512688   6 C  s         
-     7     -0.481469   1 C  px                8      0.470161   1 C  py        
-
- Vector   20  Occ=0.000000D+00  E= 1.689105D-01
-              MO Center=  3.6D-01, -6.2D-01,  3.3D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.128069   7 H  s                32      0.772967   6 C  py        
-    24      0.763576   5 H  s                37     -0.766954   8 H  s         
-     8      0.673582   1 C  py               50      0.432142  11 H  s         
-    22     -0.403317   4 H  s                52     -0.378009  12 H  s         
-     6      0.333589   1 C  s                46      0.325899  10 C  px        
-
- Vector   21  Occ=0.000000D+00  E= 1.809951D-01
-              MO Center= -3.0D-02, -1.6D-01, -1.8D-01, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.067510   6 C  s                37     -0.825984   8 H  s         
-    20      0.818863   3 H  s                 6     -0.728738   1 C  s         
-    39      0.688970   9 H  s                24      0.685173   5 H  s         
-    50     -0.673830  11 H  s                35     -0.577986   7 H  s         
-     8      0.544598   1 C  py               48      0.504847  10 C  pz        
-
- Vector   22  Occ=0.000000D+00  E= 1.830896D-01
-              MO Center= -7.7D-01,  3.6D-01, -3.6D-01, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.701898   1 C  s                45     -1.598654  10 C  s         
-    39      1.053488   9 H  s                22     -0.907989   4 H  s         
-    20     -0.746249   3 H  s                52      0.685236  12 H  s         
-    24     -0.643462   5 H  s                50      0.505283  11 H  s         
-    48      0.400934  10 C  pz                7     -0.288686   1 C  px        
-
- Vector   23  Occ=0.000000D+00  E= 2.023105D-01
-              MO Center= -5.1D-02, -2.1D-01,  1.5D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.352491   6 C  s                35     -0.864003   7 H  s         
-    20     -0.829620   3 H  s                 9     -0.823452   1 C  pz        
-    45     -0.806251  10 C  s                22      0.731800   4 H  s         
-    37     -0.681932   8 H  s                52      0.617890  12 H  s         
-    50      0.553262  11 H  s                48     -0.483507  10 C  pz        
-
- Vector   24  Occ=0.000000D+00  E= 2.080424D-01
-              MO Center= -7.5D-01,  6.0D-01, -3.8D-01, r^2= 4.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.057073  11 H  s                39     -0.987187   9 H  s         
-    20      0.978617   3 H  s                48     -0.880468  10 C  pz        
-     9      0.841900   1 C  pz               22     -0.662723   4 H  s         
-    45     -0.574256  10 C  s                52      0.504780  12 H  s         
-    47     -0.437671  10 C  py               24     -0.413813   5 H  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.330037D-01
-              MO Center=  6.2D-02,  2.4D-02,  2.3D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.975471   5 H  s                52     -0.951012  12 H  s         
-    35     -0.852990   7 H  s                46      0.841603  10 C  px        
-     8      0.788353   1 C  py               22     -0.751749   4 H  s         
-    50      0.720733  11 H  s                37      0.641177   8 H  s         
-    15     -0.621166   2 C  s                45      0.603201  10 C  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.571487D-01
-              MO Center= -3.6D-01,  7.9D-02, -5.7D-02, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.815374   2 C  s                 6     -1.130833   1 C  s         
-     7     -1.056106   1 C  px               45     -1.024090  10 C  s         
-    47      1.001945  10 C  py               30     -0.738658   6 C  s         
-    16     -0.640328   2 C  px                8     -0.454224   1 C  py        
-    52     -0.444363  12 H  s                46      0.442032  10 C  px        
-
- Vector   27  Occ=0.000000D+00  E= 3.436364D-01
-              MO Center=  2.8D-01,  4.0D-02,  4.0D-02, r^2= 4.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.853722   2 C  py               32     -1.310125   6 C  py        
-    47      1.262671  10 C  py               16      1.252818   2 C  px        
-     7      1.221816   1 C  px               37      1.182001   8 H  s         
-    45     -1.187686  10 C  s                35     -1.045366   7 H  s         
-     6      1.032758   1 C  s                31     -0.580471   6 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.199923D-01
-              MO Center=  1.0D+00, -5.0D-01,  2.9D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.936028   6 C  s                16      2.714258   2 C  px        
-    31      2.451219   6 C  px               15      2.284182   2 C  s         
-    17     -1.369791   2 C  py               32     -1.305069   6 C  py        
-     8      0.905002   1 C  py               46     -0.770134  10 C  px        
-    52      0.592987  12 H  s                 6      0.544752   1 C  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.526798D-01
-              MO Center= -4.6D-01,  1.8D-01, -5.0D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.585420   1 C  py               46     -0.502252  10 C  px        
-     4     -0.469760   1 C  py               42      0.409102  10 C  px        
-    47     -0.406910  10 C  py               23      0.369882   5 H  s         
-    27     -0.370675   6 C  px               51      0.338490  12 H  s         
-    43      0.288372  10 C  py               31      0.283079   6 C  px        
-
-
- center of mass
- --------------
- x =   0.00996546 y =   0.01599629 z =   0.10182761
-
- moments of inertia (a.u.)
- ------------------
-         201.147277717276         -14.283731999549         -10.334990837278
-         -14.283731999549         225.875861670259          50.585732371385
-         -10.334990837278          50.585732371385         368.727442890820
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.171415      0.329228      0.329228     -0.829870
-     1   0 1 0      0.039015     -0.477034     -0.477034      0.993084
-     1   0 0 1     -0.156305     -1.259801     -1.259801      2.363297
-
-     2   2 0 0    -19.047460    -73.194557    -73.194557    127.341654
-     2   1 1 0      0.252057     -4.893882     -4.893882     10.039821
-     2   1 0 1     -0.157048     -2.939835     -2.939835      5.722621
-     2   0 2 0    -19.201048    -65.946913    -65.946913    112.692778
-     2   0 1 1     -0.270143     15.637281     15.637281    -31.544705
-     2   0 0 2    -20.864870    -21.607147    -21.607147     22.349424
-
-
- Parallel integral file used      23 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.420575  -1.326750   0.301927   -0.001598   0.001544  -0.002749
-   2 C       0.152779  -0.049161   0.348209   -0.000803   0.002401   0.003290
-   3 H      -3.063168  -1.628549  -1.666912   -0.004441  -0.001492  -0.003844
-   4 H      -3.871052  -0.148077   1.208547   -0.002322   0.001979  -0.002111
-   5 H      -2.319223  -3.163974   1.231080    0.003039   0.002193  -0.001493
-   6 C       2.363785  -1.209082   0.659240    0.000784   0.002376  -0.005299
-   7 H       2.490242  -3.176519   1.205945   -0.002869   0.001825   0.000107
-   8 H       4.096023  -0.151748   0.290937    0.000226   0.005652  -0.005468
-   9 H      -0.094992   2.046528  -2.745374    0.006124  -0.021355   0.006787
-  10 C       0.138354   2.567512  -0.750514    0.000659   0.000843   0.004191
-  11 H      -1.400267   3.740392  -0.007207    0.001048   0.001428   0.006374
-  12 H       1.926511   3.579912  -0.506888    0.000153   0.002607   0.000217
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   8 energy=       -156.363191
- string: running bead                     9
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    640.8
-   Time prior to 1st pass:    640.8
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214898
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.913D+05 #integrals = 8.795D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1146027
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3711650083 -2.76D+02  3.08D-04  1.67D-04   642.5
- d= 0,ls=0.0,diis     2   -156.3712053041 -4.03D-05  6.10D-05  2.50D-06   642.9
- d= 0,ls=0.0,diis     3   -156.3712056087 -3.05D-07  2.96D-05  2.39D-06   643.7
- d= 0,ls=0.0,diis     4   -156.3712059105 -3.02D-07  8.03D-06  1.72D-07   644.8
- d= 0,ls=0.0,diis     5   -156.3712059300 -1.95D-08  2.57D-06  3.54D-08   645.1
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3712059349 -4.85D-09  3.48D-07  9.96D-11   645.7
- d= 0,ls=0.0,diis     7   -156.3712059349 -2.27D-11  8.89D-08  4.76D-12   646.0
-
-
-         Total DFT energy =     -156.371205934875
-      One electron energy =     -444.980316531756
-           Coulomb energy =      193.757333623407
-    Exchange-Corr. energy =      -24.589528880341
- Nuclear repulsion energy =      119.441305853814
-
- Numeric. integr. density =       31.999983463493
-
-     Total iterative time =      5.2s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
+    40      0.962925  10 C  s                 1      0.210982   1 C  s         
+    41      0.109390  10 C  s                45     -0.090175  10 C  s         
 
  Vector    4  Occ=2.000000D+00  E=-1.010108D+01
-              MO Center=  1.2D+00, -6.4D-01,  3.5D-01, r^2= 3.2D-02
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985112   6 C  s         
+    25      0.985098   6 C  s                26      0.106453   6 C  s         
+    30     -0.080951   6 C  s                15      0.025170   2 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.043967D-01
-              MO Center=  4.7D-02,  2.1D-02,  2.3D-02, r^2= 1.8D+00
+ Vector    5  Occ=2.000000D+00  E=-8.038236D-01
+              MO Center=  1.1D-01, -1.3D-01,  6.1D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.333155   2 C  s                45      0.244423  10 C  s         
-     6      0.232817   1 C  s                30      0.197174   6 C  s         
-    11      0.171239   2 C  s                10     -0.162154   2 C  s         
+    15      0.333598   2 C  s                45      0.240417  10 C  s         
+     6      0.238934   1 C  s                30      0.197019   6 C  s         
+    11      0.171467   2 C  s                10     -0.162083   2 C  s         
+    26      0.112838   6 C  s                25     -0.102160   6 C  s         
+    40     -0.100866  10 C  s                41      0.100321  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.900199D-01
-              MO Center= -6.7D-01,  6.7D-02, -7.3D-02, r^2= 2.8D+00
+ Vector    6  Occ=2.000000D+00  E=-6.904491D-01
+              MO Center= -5.3D-01, -2.9D-03, -1.6D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.507649   1 C  s                45     -0.406957  10 C  s         
-     1     -0.166356   1 C  s                 2      0.157434   1 C  s         
+     6      0.492243   1 C  s                45     -0.427602  10 C  s         
+     1     -0.161312   1 C  s                 2      0.152585   1 C  s         
+    40      0.139885  10 C  s                41     -0.131793  10 C  s         
+    13     -0.100997   2 C  py               23      0.097825   5 H  s         
+    12     -0.094919   2 C  px               19      0.091611   3 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.783453D-01
-              MO Center=  4.2D-01,  3.3D-02,  4.5D-02, r^2= 2.8D+00
+ Vector    7  Occ=2.000000D+00  E=-6.787593D-01
+              MO Center=  4.7D-01, -1.5D-01,  1.4D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.414157   6 C  s                45     -0.359825  10 C  s         
-     6     -0.212716   1 C  s                26      0.171345   6 C  s         
-    25     -0.162809   6 C  s                12      0.157549   2 C  px        
+    30      0.415537   6 C  s                45     -0.339641  10 C  s         
+     6     -0.237596   1 C  s                26      0.172434   6 C  s         
+    25     -0.163635   6 C  s                12      0.154229   2 C  px        
+    40      0.110745  10 C  s                41     -0.106122  10 C  s         
+    34      0.095712   7 H  s                36      0.093408   8 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.185954D-01
-              MO Center=  3.8D-01, -1.7D-01,  1.1D-01, r^2= 3.5D+00
+ Vector    8  Occ=2.000000D+00  E=-5.205428D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.469031   2 C  s                30     -0.283532   6 C  s         
-    45     -0.192301  10 C  s                 6     -0.185480   1 C  s         
-    27     -0.183968   6 C  px               43     -0.154367  10 C  py        
+    15      0.464841   2 C  s                30     -0.282779   6 C  s         
+     6     -0.188243   1 C  s                45     -0.186292  10 C  s         
+    27     -0.179010   6 C  px                3      0.141823   1 C  px        
+    43     -0.140051  10 C  py               11      0.138527   2 C  s         
+    10     -0.134410   2 C  s                34     -0.127565   7 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.520178D-01
-              MO Center=  4.0D-01, -2.0D-01,  1.4D-01, r^2= 3.2D+00
+ Vector    9  Occ=2.000000D+00  E=-4.513699D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.3D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.248631   6 C  py                3     -0.173115   1 C  px        
-    34     -0.160164   7 H  s                32      0.158845   6 C  py        
-    13      0.153433   2 C  py        
+    28      0.224649   6 C  py                3     -0.174480   1 C  px        
+    34     -0.153520   7 H  s                13      0.151580   2 C  py        
+    32      0.144337   6 C  py               12      0.133809   2 C  px        
+    36      0.134048   8 H  s                42      0.129495  10 C  px        
+    35     -0.123158   7 H  s                27      0.122291   6 C  px        
 
- Vector   10  Occ=2.000000D+00  E=-4.432127D-01
-              MO Center=  8.4D-02, -5.5D-02,  7.3D-02, r^2= 3.4D+00
+ Vector   10  Occ=2.000000D+00  E=-4.441348D-01
+              MO Center=  1.4D-01, -2.0D-01,  1.3D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.215587   1 C  py               27      0.203580   6 C  px        
-    12     -0.179246   2 C  px               42     -0.173243  10 C  px        
-     8      0.155082   1 C  py               23     -0.154372   5 H  s         
+     4      0.197297   1 C  py               27      0.196184   6 C  px        
+    12     -0.177844   2 C  px               42     -0.176717  10 C  px        
+    23     -0.155606   5 H  s                51     -0.144557  12 H  s         
+     8      0.141412   1 C  py               46     -0.130000  10 C  px        
+    43     -0.127164  10 C  py               30      0.125304   6 C  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.318693D-01
-              MO Center= -6.1D-01,  4.3D-01, -2.5D-01, r^2= 2.7D+00
+ Vector   11  Occ=2.000000D+00  E=-4.310105D-01
+              MO Center= -5.4D-01,  2.0D-01, -3.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.244913  10 C  pz                5      0.214502   1 C  pz        
-    48      0.179431  10 C  pz               38     -0.158780   9 H  s         
-     9      0.157421   1 C  pz        
+    44      0.212708  10 C  pz                5      0.201404   1 C  pz        
+    48      0.156688  10 C  pz               38     -0.149932   9 H  s         
+     9      0.147510   1 C  pz               19     -0.137718   3 H  s         
+    39     -0.136991   9 H  s                 4      0.133339   1 C  py        
+    43      0.132463  10 C  py               14      0.131803   2 C  pz        
 
- Vector   12  Occ=2.000000D+00  E=-3.848033D-01
-              MO Center= -9.0D-01,  3.0D-01, -2.8D-01, r^2= 2.9D+00
+ Vector   12  Occ=2.000000D+00  E=-3.847442D-01
+              MO Center= -7.3D-01,  1.8D-01, -4.1D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.284689   1 C  pz               44     -0.238308  10 C  pz        
-     9      0.227874   1 C  pz               48     -0.190706  10 C  pz        
-    19     -0.183494   3 H  s                20     -0.169594   3 H  s         
-    38      0.162134   9 H  s         
+     5      0.250762   1 C  pz               44     -0.221921  10 C  pz        
+     9      0.200557   1 C  pz               48     -0.176497  10 C  pz        
+    19     -0.174777   3 H  s                38      0.170474   9 H  s         
+    20     -0.159153   3 H  s                43     -0.156089  10 C  py        
+    39      0.153399   9 H  s                21      0.150989   4 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.702429D-01
-              MO Center= -3.2D-01, -3.8D-01,  1.7D-01, r^2= 3.8D+00
+ Vector   13  Occ=2.000000D+00  E=-3.692107D-01
+              MO Center= -9.6D-02, -2.4D-01,  1.5D-01, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.229339   1 C  py               23     -0.193808   5 H  s         
-     8      0.184989   1 C  py               24     -0.182304   5 H  s         
-    27     -0.177371   6 C  px               42      0.165281  10 C  px        
-     3     -0.164220   1 C  px        
+    42      0.218519  10 C  px                4      0.206867   1 C  py        
+    23     -0.184792   5 H  s                24     -0.174785   5 H  s         
+    46      0.170154  10 C  px                8      0.164675   1 C  py        
+    51      0.155499  12 H  s                52      0.146584  12 H  s         
+    27     -0.141864   6 C  px                5     -0.135522   1 C  pz        
 
- Vector   14  Occ=2.000000D+00  E=-3.630773D-01
-              MO Center=  9.7D-02,  6.1D-01, -1.3D-01, r^2= 3.0D+00
+ Vector   14  Occ=2.000000D+00  E=-3.647990D-01
+              MO Center=  4.5D-02,  2.0D-01, -9.6D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.264894  10 C  px               12     -0.238803   2 C  px        
-    46      0.220881  10 C  px                3      0.178782   1 C  px        
-    27      0.176997   6 C  px               51      0.167357  12 H  s         
-    52      0.163121  12 H  s                16     -0.150067   2 C  px        
+    12      0.232787   2 C  px               42     -0.215395  10 C  px        
+     3     -0.193625   1 C  px               27     -0.193147   6 C  px        
+    46     -0.182051  10 C  px                7     -0.148830   1 C  px        
+    16      0.145702   2 C  px               50      0.135818  11 H  s         
+    51     -0.134432  12 H  s                52     -0.128609  12 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.335917D-01
-              MO Center=  2.0D-01, -9.0D-02,  7.7D-02, r^2= 3.1D+00
+ Vector   15  Occ=2.000000D+00  E=-3.339745D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.260550   2 C  py               43     -0.242494  10 C  py        
-    47     -0.187705  10 C  py                3     -0.181713   1 C  px        
-    17      0.178958   2 C  py                4     -0.166864   1 C  py        
-    28     -0.162890   6 C  py               35      0.158949   7 H  s         
+    13      0.231961   2 C  py               43     -0.213298  10 C  py        
+     3     -0.196407   1 C  px               47     -0.165761  10 C  py        
+    17      0.159623   2 C  py                4     -0.157287   1 C  py        
+    35      0.155593   7 H  s                37     -0.152846   8 H  s         
+     7     -0.150534   1 C  px               12      0.150936   2 C  px        
 
- Vector   16  Occ=2.000000D+00  E=-2.410329D-01
-              MO Center=  5.4D-01, -2.7D-01,  1.7D-01, r^2= 2.2D+00
+ Vector   16  Occ=2.000000D+00  E=-2.412591D-01
+              MO Center=  6.0D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.363409   6 C  pz               29      0.335456   6 C  pz        
-    18      0.302523   2 C  pz               14      0.294485   2 C  pz        
+    33      0.332898   6 C  pz               29      0.306416   6 C  pz        
+    18      0.273742   2 C  pz               14      0.264748   2 C  pz        
+    32      0.177092   6 C  py               28      0.165527   6 C  py        
+    13      0.152344   2 C  py               17      0.148399   2 C  py        
+    39      0.130444   9 H  s                20      0.128729   3 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.548155D-02
-              MO Center=  4.6D-01, -2.5D-01,  1.5D-01, r^2= 2.6D+00
+ Vector   17  Occ=0.000000D+00  E= 3.556351D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.609805   6 C  pz               18      0.581135   2 C  pz        
-    14      0.356193   2 C  pz               20      0.331068   3 H  s         
-    29     -0.324008   6 C  pz               39      0.305553   9 H  s         
-    22     -0.208043   4 H  s                17      0.197915   2 C  py        
-    32     -0.192972   6 C  py               50     -0.192205  11 H  s         
+    33     -0.557214   6 C  pz               18      0.521585   2 C  pz        
+    14      0.321867   2 C  pz               17      0.309898   2 C  py        
+    20      0.305758   3 H  s                32     -0.303424   6 C  py        
+    39      0.303041   9 H  s                29     -0.295488   6 C  pz        
+    22     -0.223325   4 H  s                50     -0.207379  11 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.183525D-01
-              MO Center= -3.0D-01,  2.0D-01, -9.0D-02, r^2= 6.2D+00
+ Vector   18  Occ=0.000000D+00  E= 1.199756D-01
+              MO Center= -2.1D-01,  5.3D-02, -1.2D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.250515   1 C  s                45      1.199315  10 C  s         
-    52     -0.672481  12 H  s                22     -0.665571   4 H  s         
-    24     -0.660484   5 H  s                30      0.652266   6 C  s         
-    50     -0.631567  11 H  s                20     -0.613613   3 H  s         
-    39     -0.609332   9 H  s                37     -0.554737   8 H  s         
+     6      1.256553   1 C  s                45      1.225856  10 C  s         
+    52     -0.686574  12 H  s                24     -0.665048   5 H  s         
+    22     -0.658906   4 H  s                30      0.648683   6 C  s         
+    50     -0.640699  11 H  s                20     -0.628739   3 H  s         
+    39     -0.615386   9 H  s                37     -0.546008   8 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.571156D-01
-              MO Center= -1.7D-01,  4.0D-01, -8.9D-02, r^2= 5.7D+00
+ Vector   19  Occ=0.000000D+00  E= 1.584157D-01
+              MO Center= -1.0D-01,  2.4D-01, -1.4D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52     -0.862910  12 H  s                46      0.822850  10 C  px        
-    24     -0.701219   5 H  s                50      0.685333  11 H  s         
-    22      0.676084   4 H  s                39      0.632641   9 H  s         
-    37     -0.601418   8 H  s                20      0.536109   3 H  s         
-     8     -0.521814   1 C  py                7      0.489041   1 C  px        
+    52     -0.863393  12 H  s                46      0.808800  10 C  px        
+    24     -0.731172   5 H  s                50      0.708363  11 H  s         
+    22      0.671044   4 H  s                39      0.634523   9 H  s         
+    37     -0.585299   8 H  s                20      0.531104   3 H  s         
+     8     -0.486987   1 C  py                7      0.447489   1 C  px        
 
- Vector   20  Occ=0.000000D+00  E= 1.671462D-01
-              MO Center=  4.3D-01, -5.3D-01,  2.7D-01, r^2= 5.2D+00
+ Vector   20  Occ=0.000000D+00  E= 1.671579D-01
+              MO Center=  4.6D-01, -5.7D-01,  4.2D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.051666   7 H  s                37     -0.867249   8 H  s         
-    32      0.745792   6 C  py               24      0.678252   5 H  s         
-     8      0.640981   1 C  py                6      0.466896   1 C  s         
-    45     -0.441621  10 C  s                22     -0.418019   4 H  s         
-    52     -0.406952  12 H  s                50      0.388824  11 H  s         
+    35      1.056607   7 H  s                37     -0.849458   8 H  s         
+    32      0.677065   6 C  py               24      0.617986   5 H  s         
+     8      0.553612   1 C  py                6      0.541869   1 C  s         
+    45     -0.536673  10 C  s                22     -0.450039   4 H  s         
+    50      0.415286  11 H  s                20     -0.402852   3 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.831774D-01
-              MO Center= -7.8D-01,  2.5D-01, -2.5D-01, r^2= 6.0D+00
+ Vector   21  Occ=0.000000D+00  E= 1.837889D-01
+              MO Center= -6.2D-01,  3.2D-02, -2.9D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.729244   1 C  s                45     -1.576292  10 C  s         
-    24     -0.854306   5 H  s                39      0.840247   9 H  s         
-    20     -0.821430   3 H  s                22     -0.719372   4 H  s         
-    50      0.714866  11 H  s                52      0.689558  12 H  s         
-    47     -0.281678  10 C  py                7     -0.262428   1 C  px        
+     6      1.708950   1 C  s                45     -1.554707  10 C  s         
+    24     -0.899440   5 H  s                20     -0.822402   3 H  s         
+    39      0.786843   9 H  s                52      0.728263  12 H  s         
+    50      0.707717  11 H  s                22     -0.690957   4 H  s         
+    37      0.302292   8 H  s                 7     -0.284376   1 C  px        
 
- Vector   22  Occ=0.000000D+00  E= 1.884124D-01
-              MO Center=  2.6D-01, -3.1D-02, -1.7D-01, r^2= 5.9D+00
+ Vector   22  Occ=0.000000D+00  E= 1.899868D-01
+              MO Center=  5.0D-01, -2.6D-01, -3.0D-02, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.278248   6 C  s                37     -0.822146   8 H  s         
-    39      0.814541   9 H  s                35     -0.765610   7 H  s         
-    45     -0.738078  10 C  s                20      0.588919   3 H  s         
-    48      0.588509  10 C  pz               52      0.560851  12 H  s         
-    22     -0.556635   4 H  s                24      0.531976   5 H  s         
+    30      1.391300   6 C  s                37     -0.874966   8 H  s         
+    35     -0.835630   7 H  s                45     -0.830332  10 C  s         
+    39      0.799389   9 H  s                52      0.586904  12 H  s         
+    20      0.541081   3 H  s                22     -0.538132   4 H  s         
+    24      0.520323   5 H  s                 6     -0.466906   1 C  s         
 
- Vector   23  Occ=0.000000D+00  E= 1.997547D-01
-              MO Center= -2.8D-01, -1.7D-01,  1.4D-01, r^2= 5.8D+00
+ Vector   23  Occ=0.000000D+00  E= 2.005629D-01
+              MO Center= -3.8D-01, -3.1D-01,  1.4D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.234635   6 C  s                 9     -0.880627   1 C  pz        
-    20     -0.848994   3 H  s                22      0.852740   4 H  s         
-    35     -0.776768   7 H  s                45     -0.629428  10 C  s         
-    37     -0.624225   8 H  s                50      0.606643  11 H  s         
-    48     -0.556268  10 C  pz               52      0.502926  12 H  s         
+    30      1.150250   6 C  s                20     -0.932860   3 H  s         
+    22      0.898438   4 H  s                 9     -0.886937   1 C  pz        
+    35     -0.729513   7 H  s                50      0.619461  11 H  s         
+    37     -0.569334   8 H  s                45     -0.531084  10 C  s         
+    48     -0.505271  10 C  pz               24      0.455515   5 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.054619D-01
-              MO Center= -8.5D-01,  7.1D-01, -3.8D-01, r^2= 4.4D+00
+ Vector   24  Occ=0.000000D+00  E= 2.054176D-01
+              MO Center= -6.7D-01,  5.5D-01, -5.8D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50     -1.096209  11 H  s                39      1.038892   9 H  s         
-    48      0.939217  10 C  pz               20     -0.927761   3 H  s         
-    22      0.815296   4 H  s                 9     -0.793052   1 C  pz        
-    47      0.407217  10 C  py               45      0.307163  10 C  s         
-    52     -0.277266  12 H  s                30     -0.261155   6 C  s         
+    50     -1.112910  11 H  s                39      1.084753   9 H  s         
+    20     -0.880486   3 H  s                48      0.850917  10 C  pz        
+    22      0.798824   4 H  s                 9     -0.678993   1 C  pz        
+    47      0.605696  10 C  py                8     -0.361737   1 C  py        
+    30     -0.295752   6 C  s                35      0.259808   7 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.344908D-01
-              MO Center=  1.6D-01,  1.6D-02,  1.2D-01, r^2= 6.1D+00
+ Vector   25  Occ=0.000000D+00  E= 2.350190D-01
+              MO Center=  2.5D-01, -5.2D-02,  1.3D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52     -1.039246  12 H  s                24      1.020734   5 H  s         
-    46      0.862842  10 C  px               35     -0.775155   7 H  s         
-     8      0.743964   1 C  py               37      0.707407   8 H  s         
-    22     -0.612448   4 H  s                50      0.561229  11 H  s         
-    45      0.518698  10 C  s                32     -0.511748   6 C  py        
+    52     -1.077440  12 H  s                24      1.009288   5 H  s         
+    46      0.857877  10 C  px               37      0.751435   8 H  s         
+    35     -0.713254   7 H  s                 8      0.659111   1 C  py        
+    22     -0.620038   4 H  s                50      0.544520  11 H  s         
+    32     -0.467448   6 C  py                7     -0.448729   1 C  px        
 
- Vector   26  Occ=0.000000D+00  E= 2.518717D-01
-              MO Center= -3.4D-01,  1.2D-01, -7.8D-02, r^2= 3.6D+00
+ Vector   26  Occ=0.000000D+00  E= 2.508357D-01
+              MO Center= -2.5D-01, -1.6D-02, -9.5D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.828967   2 C  s                 6     -1.111186   1 C  s         
-    45     -1.038252  10 C  s                47      1.001252  10 C  py        
-     7     -0.992997   1 C  px               30     -0.731262   6 C  s         
-    16     -0.632363   2 C  px                8     -0.521382   1 C  py        
-    46      0.338967  10 C  px               31      0.304748   6 C  px        
+    15      2.855243   2 C  s                 6     -1.146502   1 C  s         
+    45     -1.033226  10 C  s                 7     -0.972361   1 C  px        
+    47      0.918038  10 C  py               30     -0.707018   6 C  s         
+    16     -0.603746   2 C  px                8     -0.545590   1 C  py        
+    48     -0.474995  10 C  pz               18     -0.351870   2 C  pz        
 
- Vector   27  Occ=0.000000D+00  E= 3.446351D-01
-              MO Center=  2.3D-01, -1.4D-02,  4.1D-02, r^2= 4.8D+00
+ Vector   27  Occ=0.000000D+00  E= 3.455238D-01
+              MO Center=  2.7D-01, -1.8D-01,  1.1D-01, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.905569   2 C  py               32     -1.284174   6 C  py        
-     7      1.268143   1 C  px               47      1.243080  10 C  py        
-    16      1.231910   2 C  px               45     -1.156435  10 C  s         
-    37      1.144796   8 H  s                 6      1.079723   1 C  s         
-    35     -1.078996   7 H  s                31     -0.652420   6 C  px        
+    17      1.798823   2 C  py                7      1.296254   1 C  px        
+    16      1.283404   2 C  px               32     -1.161305   6 C  py        
+    37      1.129561   8 H  s                45     -1.125423  10 C  s         
+     6      1.119544   1 C  s                47      1.122306  10 C  py        
+    35     -1.081744   7 H  s                18     -0.792851   2 C  pz        
 
- Vector   28  Occ=0.000000D+00  E= 4.308856D-01
-              MO Center=  1.0D+00, -5.1D-01,  2.9D-01, r^2= 3.4D+00
+ Vector   28  Occ=0.000000D+00  E= 4.341259D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.893820   6 C  s                16      2.678655   2 C  px        
-    31      2.482283   6 C  px               15      2.302045   2 C  s         
-    17     -1.385612   2 C  py               32     -1.301381   6 C  py        
-     8      0.913163   1 C  py               46     -0.792930  10 C  px        
-    18      0.643903   2 C  pz               52      0.631142  12 H  s         
+    30      2.880117   6 C  s                16     -2.597727   2 C  px        
+    31     -2.404680   6 C  px               15     -2.322256   2 C  s         
+    17      1.214094   2 C  py               32      1.198048   6 C  py        
+    18     -1.184878   2 C  pz               33     -1.048523   6 C  pz        
+     8     -0.858085   1 C  py               46      0.813114  10 C  px        
 
- Vector   29  Occ=0.000000D+00  E= 6.507849D-01
-              MO Center= -4.7D-01,  2.2D-01, -9.6D-02, r^2= 3.4D+00
+ Vector   29  Occ=0.000000D+00  E= 6.494331D-01
+              MO Center= -3.7D-01,  7.7D-02, -1.6D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.617090   1 C  py               46     -0.574336  10 C  px        
-     4     -0.485781   1 C  py               42      0.444317  10 C  px        
-    23      0.370705   5 H  s                51      0.350008  12 H  s         
-    47     -0.337533  10 C  py               27     -0.334950   6 C  px        
-    43      0.271004  10 C  py               15     -0.267069   2 C  s         
+    46     -0.598457  10 C  px                8      0.559232   1 C  py        
+    42      0.459415  10 C  px                4     -0.441120   1 C  py        
+     9     -0.377353   1 C  pz               23      0.370844   5 H  s         
+    51      0.353686  12 H  s                27     -0.315511   6 C  px        
+    47     -0.290517  10 C  py                5      0.273202   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.905169D-01
+              MO Center= -2.4D-01, -4.2D-01,  1.2D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.023309   1 C  px                3     -0.664593   1 C  px        
+    32     -0.610357   6 C  py               16      0.510677   2 C  px        
+    46     -0.452281  10 C  px               47      0.426301  10 C  py        
+    31     -0.405889   6 C  px               48     -0.371704  10 C  pz        
+    34     -0.307902   7 H  s                 6      0.305514   1 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.006363D-01
+              MO Center=  3.3D-01, -1.0D-01,  4.6D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.742937  10 C  py               29     -0.582904   6 C  pz        
+     9      0.565807   1 C  pz               33      0.497623   6 C  pz        
+    43     -0.420870  10 C  py               16     -0.411339   2 C  px        
+    14     -0.396600   2 C  pz               17      0.326461   2 C  py        
+    15      0.278481   2 C  s                 7     -0.270971   1 C  px        
+
+ Vector   32  Occ=0.000000D+00  E= 7.131809D-01
+              MO Center=  1.3D-01,  2.0D-01, -3.6D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.728997  10 C  py               16      0.709933   2 C  px        
+    48      0.682258  10 C  pz               15     -0.654612   2 C  s         
+     8      0.607317   1 C  py                7      0.521465   1 C  px        
+    43      0.497736  10 C  py               44     -0.464289  10 C  pz        
+    18      0.441524   2 C  pz               30     -0.433195   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.677095D-01
+              MO Center= -3.8D-01,  1.1D-01, -8.6D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.890231  10 C  pz                9      0.848008   1 C  pz        
+     8      0.561491   1 C  py               44      0.543353  10 C  pz        
+    47     -0.507905  10 C  py                5     -0.499907   1 C  pz        
+    19      0.344990   3 H  s                38     -0.344855   9 H  s         
+     4     -0.337873   1 C  py               21     -0.303914   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.118238D-01
+              MO Center=  6.8D-01, -3.5D-01,  3.9D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.798343   6 C  pz               29     -0.704529   6 C  pz        
+    32      0.496435   6 C  py               28     -0.442299   6 C  py        
+    17     -0.405233   2 C  py               16      0.356733   2 C  px        
+    14      0.347340   2 C  pz               48     -0.328760  10 C  pz        
+    18     -0.299086   2 C  pz                9     -0.274837   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.409836D-01
+              MO Center=  1.8D-01, -1.9D-01,  1.3D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.000036   2 C  py               47      0.762689  10 C  py        
+    13     -0.647546   2 C  py               16      0.607467   2 C  px        
+     7      0.591825   1 C  px               48     -0.512353  10 C  pz        
+     8      0.472132   1 C  py               34      0.460949   7 H  s         
+    18     -0.375734   2 C  pz               23      0.366911   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.510361D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.4D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.661851   8 H  s                31     -0.616419   6 C  px        
+     7     -0.598462   1 C  px               12      0.531648   2 C  px        
+    34      0.511162   7 H  s                30     -0.500912   6 C  s         
+    27      0.456148   6 C  px               46     -0.359409  10 C  px        
+    16     -0.347877   2 C  px               17     -0.320445   2 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.930257D-01
+              MO Center= -6.2D-02, -5.0D-02,  6.4D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.476765   2 C  pz               16      1.355205   2 C  px        
+    30     -1.164964   6 C  s                 9     -1.054261   1 C  pz        
+    46     -0.810826  10 C  px               45      0.716959  10 C  s         
+     6      0.700366   1 C  s                48     -0.659428  10 C  pz        
+    14     -0.551151   2 C  pz               24      0.501401   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.355471D-01
+              MO Center= -1.5D-01, -3.5D-03, -1.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.177893   2 C  px                8      1.141838   1 C  py        
+    17     -1.010536   2 C  py               48      0.952146  10 C  pz        
+    46     -0.889074  10 C  px               30     -0.843405   6 C  s         
+     9      0.758916   1 C  pz               50     -0.711739  11 H  s         
+    22     -0.705864   4 H  s                47      0.703834  10 C  py        
+
+ Vector   39  Occ=0.000000D+00  E= 9.739976D-01
+              MO Center= -5.7D-01,  1.4D-01, -3.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.957603   2 C  px               30     -0.790618   6 C  s         
+    18      0.585547   2 C  pz               19      0.501817   3 H  s         
+    38      0.498292   9 H  s                 8      0.490792   1 C  py        
+    21      0.481523   4 H  s                17     -0.476702   2 C  py        
+    49      0.474645  11 H  s                46     -0.467506  10 C  px        
+
+ Vector   40  Occ=0.000000D+00  E= 9.946386D-01
+              MO Center=  1.5D-01, -8.3D-02, -2.8D-03, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.332770  10 C  px               17     -1.041857   2 C  py        
+     8      0.867496   1 C  py               16     -0.819821   2 C  px        
+    52     -0.811859  12 H  s                 9     -0.766652   1 C  pz        
+    24      0.761654   5 H  s                 6     -0.732571   1 C  s         
+    35      0.706718   7 H  s                37     -0.702922   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042445D+00
+              MO Center= -5.8D-01,  1.2D-01, -3.7D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.756030   3 H  s                18      0.692260   2 C  pz        
+    39      0.622760   9 H  s                50     -0.601740  11 H  s         
+    19     -0.593644   3 H  s                38     -0.552858   9 H  s         
+    49      0.513184  11 H  s                21      0.500103   4 H  s         
+    22     -0.473435   4 H  s                33     -0.429271   6 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053658D+00
+              MO Center=  7.3D-01, -4.9D-01,  4.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.411985   6 C  py               35      1.265756   7 H  s         
+    37     -1.211647   8 H  s                31      0.841991   6 C  px        
+    46     -0.777318  10 C  px               28     -0.703871   6 C  py        
+    22      0.696051   4 H  s                 8     -0.585558   1 C  py        
+    33     -0.552935   6 C  pz               52      0.543731  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.079060D+00
+              MO Center= -8.1D-01,  2.9D-01, -7.1D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.058471   9 H  s                20      1.011612   3 H  s         
+    50      0.851311  11 H  s                22     -0.814877   4 H  s         
+    38      0.673734   9 H  s                19     -0.612757   3 H  s         
+     9      0.562547   1 C  pz               48     -0.524535  10 C  pz        
+    49     -0.496572  11 H  s                21      0.470590   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.088668D+00
+              MO Center= -2.5D-01, -2.5D-01,  1.8D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.837423   5 H  s                51     -0.658040  12 H  s         
+    24     -0.647912   5 H  s                32     -0.627113   6 C  py        
+    31     -0.506845   6 C  px               46      0.478125  10 C  px        
+    17     -0.458298   2 C  py               52      0.426672  12 H  s         
+    16     -0.419043   2 C  px                7     -0.416225   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.112586D+00
+              MO Center=  4.0D-01, -7.0D-02,  1.1D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.913767   5 H  s                52      0.911081  12 H  s         
+    51     -0.808180  12 H  s                23     -0.677821   5 H  s         
+    31      0.658127   6 C  px               37     -0.652643   8 H  s         
+    35     -0.618502   7 H  s                30      0.422406   6 C  s         
+     6     -0.411487   1 C  s                27     -0.412390   6 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.148124D+00
+              MO Center= -6.0D-01,  3.9D-01, -4.0D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.884652  12 H  s                47      0.848053  10 C  py        
+     8      0.759623   1 C  py               24      0.727224   5 H  s         
+    46      0.611315  10 C  px               45      0.559411  10 C  s         
+    50     -0.551729  11 H  s                 6     -0.547052   1 C  s         
+    49      0.509668  11 H  s                21     -0.489520   4 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167219D+00
+              MO Center=  1.7D-01, -2.0D-01,  2.0D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.729007   2 C  px               30     -1.658048   6 C  s         
+    31      1.392704   6 C  px               17     -1.376905   2 C  py        
+    18      1.271239   2 C  pz               35     -0.715910   7 H  s         
+    45      0.717963  10 C  s                15      0.703465   2 C  s         
+    37     -0.695439   8 H  s                32     -0.674812   6 C  py        
+
+ Vector   48  Occ=0.000000D+00  E= 1.425611D+00
+              MO Center=  4.9D-01, -3.2D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.302760   6 C  s                26     -1.253165   6 C  s         
+    11     -0.928228   2 C  s                15      0.899047   2 C  s         
+    16     -0.818312   2 C  px               37     -0.622377   8 H  s         
+    35     -0.594200   7 H  s                 2     -0.540394   1 C  s         
+    41     -0.542515  10 C  s                45      0.540056  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.510149D+00
+              MO Center=  6.3D-01, -4.3D-01,  3.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.084082   2 C  py               32     -2.233075   6 C  py        
+    16      2.210977   2 C  px               45     -1.493805  10 C  s         
+    31     -1.388108   6 C  px               18     -1.329070   2 C  pz        
+     6      1.322193   1 C  s                33      0.996469   6 C  pz        
+     7      0.841289   1 C  px               35     -0.789341   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.745212D+00
+              MO Center=  4.6D-01, -2.5D-01,  1.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.700091   6 C  s                 6     -2.032120   1 C  s         
+    45     -1.817506  10 C  s                16     -1.788386   2 C  px        
+    15     -1.761741   2 C  s                26     -1.302262   6 C  s         
+    41      0.969511  10 C  s                 2      0.934036   1 C  s         
+    31     -0.870011   6 C  px               11      0.707899   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.909135D+00
+              MO Center=  6.4D-02, -5.3D-02,  3.2D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.965458   2 C  s                45     -2.807014  10 C  s         
+     6     -2.535072   1 C  s                30     -2.208182   6 C  s         
+    11     -1.632162   2 C  s                41      0.993174  10 C  s         
+     2      0.895766   1 C  s                 7     -0.587768   1 C  px        
+    31      0.572334   6 C  px               52      0.493259  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.035690D+00
+              MO Center= -5.5D-01,  1.2D-01, -2.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.145293   1 C  s                45     -3.920251  10 C  s         
+    17      2.164000   2 C  py               16      1.616372   2 C  px        
+     2     -1.530985   1 C  s                41      1.458316  10 C  s         
+    18     -0.923410   2 C  pz               32     -0.846240   6 C  py        
+     7      0.762820   1 C  px               47      0.710465  10 C  py        
 
 
  center of mass
  --------------
- x =   0.01041293 y =   0.01740221 z =   0.04666617
+ x =   0.16236382 y =  -0.23377781 z =   0.10435111
 
  moments of inertia (a.u.)
  ------------------
-         207.774732566889         -13.419937265989         -12.004267616029
-         -13.419937265989         225.624412447379          54.816487554200
-         -12.004267616029          54.816487554200         371.002918522484
+         213.492561916901         -22.319412000554         -23.019613796051
+         -22.319412000554         250.719629997142          77.649913851529
+         -23.019613796051          77.649913851529         341.640277499054
 
      Multipole analysis of the density
      ---------------------------------
@@ -90535,87 +160023,18 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.171133      0.354473      0.354473     -0.880080
-     1   0 1 0      0.061572     -0.539002     -0.539002      1.139577
-     1   0 0 1     -0.108081     -0.474567     -0.474567      0.841053
+     1   1 0 0     -0.155809     -2.113346     -2.113346      4.070883
+     1   0 1 0      0.050698      3.517999      3.517999     -6.985300
+     1   0 0 1     -0.127174     -1.326315     -1.326315      2.525457
 
-     2   2 0 0    -19.024608    -72.492849    -72.492849    125.961090
-     2   1 1 0      0.197590     -4.615428     -4.615428      9.428446
-     2   1 0 1     -0.003743     -3.487515     -3.487515      6.971288
-     2   0 2 0    -19.145996    -67.495075    -67.495075    115.844154
-     2   0 1 1     -0.461023     16.997946     16.997946    -34.456914
-     2   0 0 2    -20.758272    -22.206833    -22.206833     23.655393
+     2   2 0 0    -19.089505    -71.303394    -71.303394    123.517282
+     2   1 1 0      0.265061     -6.867408     -6.867408     13.999877
+     2   1 0 1      0.115716     -6.993377     -6.993377     14.102470
+     2   0 2 0    -19.366113    -60.703774    -60.703774    102.041435
+     2   0 1 1     -0.748357     24.392750     24.392750    -49.533857
+     2   0 0 2    -20.466908    -31.576703    -31.576703     42.686499
 
 
- Parallel integral file used      21 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.390712  -1.358309   0.278924   -0.001117   0.000653  -0.000882
-   2 C       0.169208  -0.060205   0.194469   -0.000181   0.001051   0.003073
-   3 H      -3.180322  -1.525506  -1.643457   -0.002134  -0.000639  -0.002011
-   4 H      -3.753053  -0.252182   1.390821   -0.001579   0.001185  -0.000665
-   5 H      -2.233389  -3.256334   1.079565    0.001099   0.000402  -0.000799
-   6 C       2.362394  -1.207702   0.661946    0.000766   0.001002  -0.001286
-   7 H       2.455524  -3.166609   1.260242   -0.001486   0.000080  -0.000522
-   8 H       4.130352  -0.191103   0.387905    0.000357   0.003258  -0.002994
-   9 H      -0.458171   2.402517  -2.827449    0.001547  -0.008475   0.000943
-  10 C       0.106168   2.597175  -0.838249    0.001124  -0.000738   0.002797
-  11 H      -1.278326   3.777121   0.157786    0.000652   0.000526   0.001880
-  12 H       1.954964   3.525917  -0.746900    0.000950   0.001696   0.000466
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.12   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.16   |
-                 ----------------------------------------
-string: finished bead   9 energy=       -156.371206
- string: sum0,sum0_old=   2.8227213777698289E-002   2.9440336534437023E-002                    1 T  0.10000000000000001                         7
-@zts     9 0.015003 0.252715   -156.3732432   -156.2283896   -156.3732427   -156.2283896   -156.3327295
- string: Path Energy #                    9
- string:                     1  -156.37324321769617     
- string:                     2  -156.37122561921296     
- string:                     3  -156.36329371217352     
- string:                     4  -156.32733028133839     
- string:                     5  -156.23031231696820     
- string:                     6  -156.22838955144385     
- string:                     7  -156.32586027571918     
- string:                     8  -156.36319125930476     
- string:                     9  -156.37120593487512     
- string:                    10  -156.37324274697954     
- string: iteration #                   10
- string: <g|s>=   1.6820536769948588E-002
- string: <s|s>=  0.50876860267857649     
- string: running bead                     2
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
             General Information
             -------------------
           SCF calculation type: DFT
@@ -90630,9 +160049,9 @@ string: finished bead   9 energy=       -156.371206
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -90661,7 +160080,7 @@ string: finished bead   9 energy=       -156.371206
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -90673,337 +160092,11 @@ string: finished bead   9 energy=       -156.371206
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    646.9
-   Time prior to 1st pass:    646.9
-
- #quartets = 1.915D+05 #integrals = 8.760D+05 #direct =  0.0% #cached =100.0%
-
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214900
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
-File balance: exchanges=     2  moved=     5  time=   0.1
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1146007
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3713926233 -2.76D+02  2.02D-04  7.05D-05   647.5
- d= 0,ls=0.0,diis     2   -156.3714061268 -1.35D-05  4.21D-05  1.04D-06   647.8
- d= 0,ls=0.0,diis     3   -156.3714062132 -8.65D-08  1.94D-05  9.41D-07   648.1
- d= 0,ls=0.0,diis     4   -156.3714063362 -1.23D-07  4.68D-06  4.39D-08   648.4
- d= 0,ls=0.0,diis     5   -156.3714063400 -3.80D-09  1.78D-06  1.83D-08   648.7
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3714063424 -2.47D-09  2.19D-07  4.69D-11   649.0
- d= 0,ls=0.0,diis     7   -156.3714063425 -8.01D-12  7.78D-08  8.30D-12   649.3
-
-
-         Total DFT energy =     -156.371406342457
-      One electron energy =     -445.192370360857
-           Coulomb energy =      193.865448986899
-    Exchange-Corr. energy =      -24.594750050236
- Nuclear repulsion energy =      119.550265081737
-
- Numeric. integr. density =       31.999984399081
-
-     Total iterative time =      2.4s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.010089D+01
-              MO Center=  6.0D-02,  1.5D+00,  1.8D-02, r^2= 3.2D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985097  10 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.048882D-01
-              MO Center=  2.3D-02,  5.1D-02,  2.2D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.332913   2 C  s                30      0.243422   6 C  s         
-     6      0.234514   1 C  s                45      0.196406  10 C  s         
-    11      0.171301   2 C  s                10     -0.162178   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.903668D-01
-              MO Center= -2.8D-01, -5.9D-01,  3.4D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.505166   1 C  s                30     -0.409905   6 C  s         
-     1     -0.165606   1 C  s                 2      0.156705   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.787740D-01
-              MO Center=  2.3D-01,  3.7D-01, -5.8D-03, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.414540  10 C  s                30     -0.357227   6 C  s         
-     6     -0.215382   1 C  s                13      0.196732   2 C  py        
-    41      0.171536  10 C  s                40     -0.162984  10 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.189716D-01
-              MO Center=  2.2D-02,  4.5D-01,  1.5D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468681   2 C  s                45     -0.283422  10 C  s         
-    43     -0.209023  10 C  py               30     -0.190781   6 C  s         
-     6     -0.186816   1 C  s         
-
- Vector    9  Occ=2.000000D+00  E=-4.525896D-01
-              MO Center=  1.7D-02,  4.8D-01,  3.1D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.272242  10 C  px               12      0.205779   2 C  px        
-    28      0.182700   6 C  py               46      0.175980  10 C  px        
-    49     -0.158709  11 H  s                 4     -0.157255   1 C  py        
-    16      0.150017   2 C  px        
-
- Vector   10  Occ=2.000000D+00  E=-4.436669D-01
-              MO Center= -3.5D-02,  1.3D-01,  4.9D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.227827   2 C  py               43     -0.211929  10 C  py        
-    27      0.206390   6 C  px                3     -0.184780   1 C  px        
-    21      0.155288   4 H  s                17      0.153061   2 C  py        
-
- Vector   11  Occ=2.000000D+00  E=-4.316328D-01
-              MO Center=  4.0D-02, -7.6D-01, -5.0D-02, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.258650   6 C  pz                5      0.238317   1 C  pz        
-    33      0.189723   6 C  pz                9      0.174811   1 C  pz        
-    14      0.158657   2 C  pz               38     -0.155820   9 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.843748D-01
-              MO Center= -1.6D-01, -9.5D-01, -8.2D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.290962   1 C  pz               29     -0.264529   6 C  pz        
-     9      0.233073   1 C  pz               33     -0.212298   6 C  pz        
-    19     -0.182049   3 H  s                20     -0.167783   3 H  s         
-    38      0.165447   9 H  s         
-
- Vector   13  Occ=2.000000D+00  E=-3.703139D-01
-              MO Center= -4.6D-01, -1.4D-02,  1.2D-01, r^2= 3.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.264621   1 C  py                8      0.209220   1 C  py        
-    42      0.197353  10 C  px               21      0.191472   4 H  s         
-    22      0.179744   4 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.641159D-01
-              MO Center=  5.2D-01, -2.1D-01,  1.7D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28     -0.275296   6 C  py               13      0.261285   2 C  py        
-    43     -0.236782  10 C  py               32     -0.222477   6 C  py        
-    17      0.164798   2 C  py               36     -0.161184   8 H  s         
-    37     -0.155860   8 H  s                 4     -0.153769   1 C  py        
-
- Vector   15  Occ=2.000000D+00  E=-3.338034D-01
-              MO Center=  6.0D-03,  2.5D-01,  2.7D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.294634   2 C  px                3     -0.241084   1 C  px        
-    27     -0.232515   6 C  px               16      0.203281   2 C  px        
-     7     -0.194098   1 C  px               31     -0.183872   6 C  px        
-    42     -0.179799  10 C  px               50      0.156756  11 H  s         
-    46     -0.153095  10 C  px        
-
- Vector   16  Occ=2.000000D+00  E=-2.410483D-01
-              MO Center=  2.6D-02,  6.4D-01,  3.1D-02, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.376015  10 C  pz               44      0.348042  10 C  pz        
-    18      0.312812   2 C  pz               14      0.308943   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.539948D-02
-              MO Center=  3.3D-03,  5.6D-01,  2.9D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.635320  10 C  pz               18      0.615159   2 C  pz        
-    14      0.373376   2 C  pz               44     -0.339686  10 C  pz        
-    20      0.331064   3 H  s                39      0.309109   9 H  s         
-    24     -0.207720   5 H  s                35     -0.193363   7 H  s         
-
- Vector   18  Occ=0.000000D+00  E= 1.186879D-01
-              MO Center=  1.4D-02, -3.5D-01,  5.6D-03, r^2= 6.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.252413   1 C  s                30      1.199039   6 C  s         
-    37     -0.676577   8 H  s                24     -0.667353   5 H  s         
-    22     -0.662773   4 H  s                45      0.653735  10 C  s         
-    35     -0.632994   7 H  s                20     -0.612711   3 H  s         
-    39     -0.604013   9 H  s                52     -0.557066  12 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.577590D-01
-              MO Center=  2.5D-01, -3.4D-01,  3.7D-02, r^2= 5.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.863486   8 H  s                 8     -0.726222   1 C  py        
-    32     -0.722657   6 C  py               35     -0.696284   7 H  s         
-    22      0.691778   4 H  s                24     -0.686170   5 H  s         
-    39     -0.623207   9 H  s                52      0.611660  12 H  s         
-    20     -0.545689   3 H  s                45     -0.455163  10 C  s         
-
- Vector   20  Occ=0.000000D+00  E= 1.676079D-01
-              MO Center= -2.8D-01,  7.0D-01,  7.1D-02, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.061655  11 H  s                52     -0.863138  12 H  s         
-    46      0.826439  10 C  px               22      0.678932   4 H  s         
-     7      0.635248   1 C  px               31      0.482501   6 C  px        
-     6      0.469277   1 C  s                30     -0.452204   6 C  s         
-    24     -0.426723   5 H  s                37     -0.401862   8 H  s         
-
- Vector   21  Occ=0.000000D+00  E= 1.838095D-01
-              MO Center= -2.0D-01, -8.0D-01, -8.0D-02, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.735624   1 C  s                30     -1.574987   6 C  s         
-    22     -0.880107   4 H  s                20     -0.838006   3 H  s         
-    39      0.823605   9 H  s                35      0.736023   7 H  s         
-    24     -0.685502   5 H  s                37      0.677342   8 H  s         
-     7     -0.321857   1 C  px               16      0.296902   2 C  px        
-
- Vector   22  Occ=0.000000D+00  E= 1.886465D-01
-              MO Center=  1.3D-01,  1.9D-01, -2.1D-01, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.267612  10 C  s                39      0.838136   9 H  s         
-    52     -0.804200  12 H  s                30     -0.784853   6 C  s         
-    50     -0.772123  11 H  s                33      0.672659   6 C  pz        
-    24     -0.590622   5 H  s                20      0.580890   3 H  s         
-    37      0.578589   8 H  s                 9      0.569881   1 C  pz        
-
- Vector   23  Occ=0.000000D+00  E= 2.006592D-01
-              MO Center= -3.6D-01, -8.5D-02,  1.3D-01, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.246280  10 C  s                 9     -0.914386   1 C  pz        
-    20     -0.870729   3 H  s                24      0.857178   5 H  s         
-    50     -0.776315  11 H  s                52     -0.631420  12 H  s         
-    30     -0.610538   6 C  s                35      0.575378   7 H  s         
-    33     -0.554842   6 C  pz               37      0.494069   8 H  s         
-
- Vector   24  Occ=0.000000D+00  E= 2.056679D-01
-              MO Center=  2.4D-01, -1.1D+00, -7.8D-02, r^2= 4.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35     -1.111084   7 H  s                39      1.056701   9 H  s         
-    33      1.034119   6 C  pz               20     -0.897548   3 H  s         
-     9     -0.805830   1 C  pz               24      0.806148   5 H  s         
-    30      0.307078   6 C  s                37     -0.283230   8 H  s         
-    45     -0.278973  10 C  s                29      0.266753   6 C  pz        
-
- Vector   25  Occ=0.000000D+00  E= 2.352554D-01
-              MO Center=  9.8D-02,  1.6D-01,  9.5D-02, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37     -1.055539   8 H  s                22      1.012385   4 H  s         
-    32      0.924270   6 C  py                8     -0.803430   1 C  py        
-    50     -0.763084  11 H  s                52      0.724139  12 H  s         
-    46     -0.635021  10 C  px               24     -0.615709   5 H  s         
-    35      0.567522   7 H  s                30      0.498509   6 C  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.527731D-01
-              MO Center= -8.5D-02, -3.4D-01,  1.3D-03, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.848553   2 C  s                 6     -1.135371   1 C  s         
-    30     -1.043166   6 C  s                31      1.048046   6 C  px        
-     7     -0.977894   1 C  px               45     -0.725521  10 C  s         
-    17     -0.703198   2 C  py                8     -0.558951   1 C  py        
-    47      0.375178  10 C  py               52      0.291429  12 H  s         
-
- Vector   27  Occ=0.000000D+00  E= 3.454882D-01
-              MO Center=  8.1D-02,  2.2D-01,  6.2D-03, r^2= 4.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.332140   2 C  px               46     -1.473348  10 C  px        
-    30     -1.149939   6 C  s                52      1.143474  12 H  s         
-     6      1.090842   1 C  s                50     -1.077629  11 H  s         
-    32     -0.986905   6 C  py               31      0.951612   6 C  px        
-     8      0.941346   1 C  py                7      0.927890   1 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.309463D-01
-              MO Center=  4.8D-02,  1.2D+00,  2.2D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.090962   2 C  py               45     -2.901719  10 C  s         
-    47      2.844945  10 C  py               15      2.301901   2 C  s         
-     7      0.877314   1 C  px               31     -0.865873   6 C  px        
-    37      0.630558   8 H  s                22      0.604811   4 H  s         
-     6      0.496707   1 C  s                30      0.412386   6 C  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.511304D-01
-              MO Center= -5.9D-02, -5.1D-01,  2.5D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.581416   6 C  px                8      0.508552   1 C  py        
-    27     -0.465702   6 C  px                7     -0.454195   1 C  px        
-     3      0.399796   1 C  px               21     -0.371825   4 H  s         
-    43      0.362103  10 C  py               36     -0.350608   8 H  s         
-     4     -0.327390   1 C  py               32      0.316451   6 C  py        
-
-
- center of mass
- --------------
- x =  -0.00793956 y =   0.04747956 z =   0.04824463
-
- moments of inertia (a.u.)
- ------------------
-         200.761985642807          -3.773686267203          18.653500067425
-          -3.773686267203         213.975659134774          -0.252894404101
-          18.653500067425          -0.252894404101         388.203881937125
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.022633      0.139814      0.139814     -0.302262
-     1   0 1 0     -0.201405     -0.126370     -0.126370      0.051335
-     1   0 0 1     -0.070884     -0.638862     -0.638862      1.206840
-
-     2   2 0 0    -18.865760    -75.256291    -75.256291    131.646823
-     2   1 1 0      0.051583     -1.139738     -1.139738      2.331059
-     2   1 0 1     -0.164171      5.848565      5.848565    -11.861300
-     2   0 2 0    -19.192893    -70.014011    -70.014011    120.835128
-     2   0 1 1     -0.147808     -0.044589     -0.044589     -0.058631
-     2   0 0 2    -20.865919    -16.673583    -16.673583     12.481248
-
-
- Parallel integral file used      23 records with       0 large values
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -91024,909 +160117,27 @@ File balance: exchanges=     2  moved=     5  time=   0.1
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.451088  -1.242262   0.268189    0.000497  -0.001088  -0.000434
-   2 C      -0.010332   0.254309   0.151110   -0.000009   0.000465   0.003451
-   3 H      -2.746724  -2.265662  -1.521061   -0.000765  -0.001422  -0.001093
-   4 H      -4.069329   0.000570   0.580551    0.001610   0.000361  -0.000865
-   5 H      -2.378573  -2.674574   1.768794    0.000374  -0.001762  -0.000700
-   6 C       2.325534  -1.340434  -0.203798   -0.000958   0.002209   0.001741
-   7 H       2.457403  -2.847137   1.212210    0.000506   0.000591   0.000382
-   8 H       4.060121  -0.216021  -0.141948    0.000778  -0.000158   0.000596
-   9 H       2.149305  -2.208664  -2.078459   -0.005358   0.004811   0.000217
-  10 C       0.112287   2.766833   0.034528    0.000957  -0.000107  -0.000388
-  11 H      -1.563295   3.943738   0.117949   -0.000265  -0.001393  -0.000756
-  12 H       1.930424   3.688408  -0.231371    0.002633  -0.002506  -0.002151
+   1 C      -2.256475  -1.550624   0.369905    0.000099   0.000651   0.000001
+   2 C       0.309956  -0.291774   0.253180   -0.000793   0.000337   0.000883
+   3 H      -2.859455  -2.050474  -1.552155    0.000928   0.000744   0.000260
+   4 H      -3.690598  -0.263792   1.137162   -0.000698  -0.000186  -0.001021
+   5 H      -2.215196  -3.270180   1.512215    0.000034   0.000580  -0.000607
+   6 C       2.415173  -1.317297   1.184149   -0.000859   0.000238  -0.000162
+   7 H       2.440164  -3.123935   2.153854    0.001439  -0.000182  -0.000791
+   8 H       4.224724  -0.383157   0.937642   -0.000818   0.000169  -0.001614
+   9 H      -0.020211   1.673581  -3.233811    0.001292  -0.003290   0.002076
+  10 C       0.371217   2.140682  -1.252061   -0.000330  -0.000248   0.001227
+  11 H      -1.066235   3.488654  -0.609004    0.000761   0.001000  -0.000189
+  12 H       2.218457   3.058077  -1.151486   -0.001054   0.000188  -0.000063
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
-string: finished bead   2 energy=       -156.371406
- string: running bead                     3
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    650.1
-   Time prior to 1st pass:    650.1
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214961
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.927D+05 #integrals = 8.779D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1146301
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3642370129 -2.76D+02  3.86D-04  2.65D-04   650.8
- d= 0,ls=0.0,diis     2   -156.3642854652 -4.85D-05  8.79D-05  4.41D-06   651.1
- d= 0,ls=0.0,diis     3   -156.3642856767 -2.11D-07  3.71D-05  4.68D-06   651.4
- d= 0,ls=0.0,diis     4   -156.3642862846 -6.08D-07  9.12D-06  1.87D-07   651.7
- d= 0,ls=0.0,diis     5   -156.3642863006 -1.59D-08  3.87D-06  6.70D-08   652.0
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3642863094 -8.88D-09  6.16D-07  6.33D-10   652.3
- d= 0,ls=0.0,diis     7   -156.3642863095 -9.15D-11  2.77D-07  7.95D-11   652.6
-
-
-         Total DFT energy =     -156.364286309523
-      One electron energy =     -445.952555208264
-           Coulomb energy =      194.250498086072
-    Exchange-Corr. energy =      -24.599659583501
- Nuclear repulsion energy =      119.937430396170
-
- Numeric. integr. density =       31.999986088507
-
-     Total iterative time =      2.4s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009950D+01
-              MO Center=  6.0D-02,  1.5D+00,  1.8D-02, r^2= 3.2D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985128  10 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.081504D-01
-              MO Center=  5.2D-02,  4.7D-02,  4.1D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.338092   2 C  s                30      0.250205   6 C  s         
-     6      0.224669   1 C  s                45      0.188421  10 C  s         
-    11      0.169208   2 C  s                10     -0.162127   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.912148D-01
-              MO Center= -4.8D-01, -5.5D-01,  7.2D-02, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.533654   1 C  s                30     -0.357838   6 C  s         
-     1     -0.175058   1 C  s                 2      0.165777   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.774588D-01
-              MO Center=  3.6D-01,  3.6D-01, -3.8D-03, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.411476  10 C  s                30      0.401141   6 C  s         
-    13     -0.193830   2 C  py               41     -0.168693  10 C  s         
-    40      0.161001  10 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.172670D-01
-              MO Center=  3.6D-02,  4.2D-01,  3.2D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.476292   2 C  s                45     -0.285587  10 C  s         
-    43     -0.203490  10 C  py               30     -0.198577   6 C  s         
-     6     -0.187082   1 C  s                27     -0.150034   6 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.528578D-01
-              MO Center=  2.0D-02,  4.3D-01,  6.0D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.263029  10 C  px               12      0.196514   2 C  px        
-    28      0.185064   6 C  py               46      0.170505  10 C  px        
-    49     -0.164607  11 H  s         
-
- Vector   10  Occ=2.000000D+00  E=-4.439250D-01
-              MO Center= -2.6D-02,  1.1D-01,  8.6D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.216214   2 C  py               27      0.209172   6 C  px        
-    43     -0.201256  10 C  py                3     -0.176558   1 C  px        
-    21      0.155324   4 H  s         
-
- Vector   11  Occ=2.000000D+00  E=-4.348085D-01
-              MO Center=  1.2D-01, -6.5D-01, -7.5D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.264504   6 C  pz                5      0.211402   1 C  pz        
-    33      0.190493   6 C  pz               38     -0.177214   9 H  s         
-    39     -0.158933   9 H  s                 9      0.154263   1 C  pz        
-    14      0.150816   2 C  pz        
-
- Vector   12  Occ=2.000000D+00  E=-3.860375D-01
-              MO Center= -4.0D-01, -8.5D-01, -1.2D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.304513   1 C  pz                9      0.243642   1 C  pz        
-    29     -0.230471   6 C  pz               19     -0.205789   3 H  s         
-    20     -0.193415   3 H  s                33     -0.185413   6 C  pz        
-    38      0.153011   9 H  s         
-
- Vector   13  Occ=2.000000D+00  E=-3.719274D-01
-              MO Center= -5.4D-01, -1.1D-02,  1.9D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.280514   1 C  py                8      0.221207   1 C  py        
-    42      0.199032  10 C  px               21      0.174601   4 H  s         
-    23     -0.167660   5 H  s                24     -0.164571   5 H  s         
-    22      0.161199   4 H  s                51      0.154251  12 H  s         
-    52      0.152539  12 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.619475D-01
-              MO Center=  6.7D-01, -2.8D-01,  6.5D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.273964   6 C  py               13     -0.237905   2 C  py        
-    32      0.220673   6 C  py               43      0.211897  10 C  py        
-    36      0.184664   8 H  s                37      0.183114   8 H  s         
-    35     -0.159934   7 H  s                34     -0.151740   7 H  s         
-
- Vector   15  Occ=2.000000D+00  E=-3.313185D-01
-              MO Center=  2.4D-02,  2.2D-01,  4.9D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.293659   2 C  px                3     -0.230890   1 C  px        
-    27     -0.224654   6 C  px               16      0.204892   2 C  px        
-     7     -0.189244   1 C  px               31     -0.177356   6 C  px        
-    42     -0.170998  10 C  px               50      0.162394  11 H  s         
-
- Vector   16  Occ=2.000000D+00  E=-2.385798D-01
-              MO Center=  2.9D-02,  6.6D-01,  5.2D-02, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.371342  10 C  pz               44      0.344928  10 C  pz        
-    18      0.317306   2 C  pz               14      0.308354   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.282906D-02
-              MO Center= -2.5D-02,  5.6D-01,  5.0D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.621279  10 C  pz               18      0.613266   2 C  pz        
-    20      0.394772   3 H  s                14      0.370793   2 C  pz        
-    39      0.346784   9 H  s                44     -0.330106  10 C  pz        
-     6     -0.153164   1 C  s         
-
- Vector   18  Occ=0.000000D+00  E= 1.174089D-01
-              MO Center=  3.5D-02, -4.0D-01,  1.7D-02, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.251971   1 C  s                30      1.168586   6 C  s         
-    24     -0.720362   5 H  s                35     -0.651766   7 H  s         
-    37     -0.636003   8 H  s                22     -0.626492   4 H  s         
-    45      0.615705  10 C  s                39     -0.608065   9 H  s         
-    20     -0.582292   3 H  s                52     -0.571690  12 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.586848D-01
-              MO Center=  4.2D-01, -2.4D-01,  8.7D-02, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.915444   8 H  s                35     -0.712430   7 H  s         
-    52      0.708050  12 H  s                 8     -0.701914   1 C  py        
-    32     -0.699287   6 C  py               24     -0.679134   5 H  s         
-    22      0.660195   4 H  s                39     -0.582765   9 H  s         
-    45     -0.513731  10 C  s                31     -0.483163   6 C  px        
-
- Vector   20  Occ=0.000000D+00  E= 1.692913D-01
-              MO Center= -4.2D-01,  7.0D-01,  1.2D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.146547  11 H  s                46      0.801534  10 C  px        
-    22      0.752250   4 H  s                52     -0.746282  12 H  s         
-     7      0.681524   1 C  px               24     -0.432015   5 H  s         
-    35      0.426718   7 H  s                31      0.419495   6 C  px        
-     6      0.373137   1 C  s                16      0.366951   2 C  px        
-
- Vector   21  Occ=0.000000D+00  E= 1.808099D-01
-              MO Center= -2.1D-01,  4.9D-02, -2.0D-01, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.076001  10 C  s                20      0.856463   3 H  s         
-    52     -0.832515  12 H  s                 6     -0.821502   1 C  s         
-    22      0.733926   4 H  s                35     -0.669432   7 H  s         
-    39      0.630348   9 H  s                 9      0.591180   1 C  pz        
-    33      0.592583   6 C  pz               50     -0.580625  11 H  s         
-
- Vector   22  Occ=0.000000D+00  E= 1.840170D-01
-              MO Center=  3.7D-02, -8.6D-01, -1.8D-01, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30     -1.670506   6 C  s                 6      1.636495   1 C  s         
-    39      1.106682   9 H  s                24     -0.880873   5 H  s         
-    37      0.713334   8 H  s                20     -0.685936   3 H  s         
-    22     -0.647418   4 H  s                35      0.501093   7 H  s         
-    33      0.401347   6 C  pz               16      0.316174   2 C  px        
-
- Vector   23  Occ=0.000000D+00  E= 2.032802D-01
-              MO Center= -3.7D-01,  6.8D-02,  7.8D-02, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.328412  10 C  s                 9     -0.903714   1 C  pz        
-    20     -0.894398   3 H  s                50     -0.844384  11 H  s         
-    24      0.764185   5 H  s                30     -0.730946   6 C  s         
-    52     -0.661969  12 H  s                37      0.567847   8 H  s         
-    22      0.523566   4 H  s                35      0.490687   7 H  s         
-
- Vector   24  Occ=0.000000D+00  E= 2.079772D-01
-              MO Center=  2.7D-01, -9.7D-01, -1.3D-01, r^2= 4.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.080979   7 H  s                39     -1.025921   9 H  s         
-    33     -1.005378   6 C  pz               20      0.919990   3 H  s         
-     9      0.781659   1 C  pz               24     -0.628930   5 H  s         
-    30     -0.575210   6 C  s                37      0.524390   8 H  s         
-    22     -0.369387   4 H  s                15      0.300355   2 C  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.334456D-01
-              MO Center=  5.0D-02,  9.2D-02,  2.2D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37     -0.975369   8 H  s                22      0.963319   4 H  s         
-    32      0.947076   6 C  py               50     -0.830758  11 H  s         
-     8     -0.764990   1 C  py               24     -0.759329   5 H  s         
-    35      0.725050   7 H  s                52      0.658623  12 H  s         
-    46     -0.646595  10 C  px               15     -0.615737   2 C  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.575551D-01
-              MO Center= -1.2D-01, -3.3D-01,  1.1D-02, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.832308   2 C  s                 6     -1.149796   1 C  s         
-    31      1.092400   6 C  px               30     -1.025188   6 C  s         
-     7     -0.939373   1 C  px               45     -0.743437  10 C  s         
-    17     -0.683993   2 C  py                8     -0.663856   1 C  py        
-    37     -0.432506   8 H  s                47      0.397413  10 C  py        
-
- Vector   27  Occ=0.000000D+00  E= 3.446882D-01
-              MO Center=  1.5D-01,  2.3D-01,  1.1D-02, r^2= 4.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.292591   2 C  px               46     -1.454826  10 C  px        
-    52      1.178688  12 H  s                30     -1.170292   6 C  s         
-     6      1.036903   1 C  s                50     -1.041963  11 H  s         
-    31      0.996451   6 C  px               32     -0.951502   6 C  py        
-     8      0.939368   1 C  py                7      0.858810   1 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.196934D-01
-              MO Center=  4.8D-02,  1.2D+00,  3.2D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.080660   2 C  py               45     -2.940784  10 C  s         
-    47      2.768039  10 C  py               15      2.278617   2 C  s         
-     7      0.889090   1 C  px               31     -0.817640   6 C  px        
-    37      0.589521   8 H  s                 6      0.558878   1 C  s         
-    22      0.540062   4 H  s                32     -0.388420   6 C  py        
-
- Vector   29  Occ=0.000000D+00  E= 6.531734D-01
-              MO Center= -1.0D-01, -4.5D-01,  5.8D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.594333   6 C  px                8      0.582746   1 C  py        
-    27     -0.456759   6 C  px               43      0.385530  10 C  py        
-    21     -0.371151   4 H  s                 7     -0.367755   1 C  px        
-     3      0.358324   1 C  px                4     -0.353562   1 C  py        
-    36     -0.337235   8 H  s                23      0.284764   5 H  s         
-
-
- center of mass
- --------------
- x =  -0.01839122 y =   0.05801998 z =   0.09923440
-
- moments of inertia (a.u.)
- ------------------
-         199.307448875878          -8.152385837213          17.314266525199
-          -8.152385837213         211.845440176780           2.516774801783
-          17.314266525199           2.516774801783         384.175503356389
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.034982      0.306725      0.306725     -0.648433
-     1   0 1 0     -0.202703     -0.312513     -0.312513      0.422323
-     1   0 0 1     -0.128631     -1.340702     -1.340702      2.552774
-
-     2   2 0 0    -18.876069    -74.453967    -74.453967    130.031866
-     2   1 1 0      0.128918     -2.540922     -2.540922      5.210763
-     2   1 0 1     -0.103558      5.461507      5.461507    -11.026572
-     2   0 2 0    -19.364800    -69.445952    -69.445952    119.527105
-     2   0 1 1     -0.342172      0.813399      0.813399     -1.968969
-     2   0 0 2    -20.853833    -16.793609    -16.793609     12.733385
-
-
- Parallel integral file used      21 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.447249  -1.278889   0.301675    0.001083  -0.002291  -0.001834
-   2 C      -0.032266   0.269408   0.303429    0.000476  -0.000229   0.004668
-   3 H      -2.774296  -2.117317  -1.585502   -0.002429  -0.003447  -0.002911
-   4 H      -4.061900  -0.085761   0.764259    0.003942   0.001054  -0.001406
-   5 H      -2.329646  -2.873001   1.627305    0.000895  -0.003375  -0.001575
-   6 C       2.303660  -1.282715  -0.136586   -0.000539   0.002058   0.003263
-   7 H       2.381334  -2.988727   1.035486    0.000945   0.000886   0.004069
-   8 H       4.058898  -0.217691   0.104678    0.001398  -0.001096   0.000353
-   9 H       2.043052  -1.722405  -2.141362   -0.013505   0.014896   0.002661
-  10 C       0.112433   2.767099   0.033845    0.002454  -0.001211  -0.003238
-  11 H      -1.545684   3.965613   0.048550    0.000041  -0.002973   0.000058
-  12 H       1.960340   3.612192  -0.314815    0.005240  -0.004272  -0.004108
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   3 energy=       -156.364286
- string: running bead                     4
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    653.2
-   Time prior to 1st pass:    653.2
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 171833
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.940D+05 #integrals = 8.813D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =    916303
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3308225503 -2.77D+02  6.55D-04  6.37D-04   653.9
- d= 0,ls=0.0,diis     2   -156.3309416179 -1.19D-04  2.50D-04  7.21D-05   654.3
- d= 0,ls=0.0,diis     3   -156.3309426772 -1.06D-06  1.23D-04  6.88D-05   654.5
- d= 0,ls=0.0,diis     4   -156.3309512314 -8.55D-06  2.74D-05  2.98D-06   654.8
- d= 0,ls=0.0,diis     5   -156.3309516016 -3.70D-07  6.95D-06  1.51D-07   655.1
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3309516228 -2.12D-08  1.31D-06  2.41D-09   655.5
- d= 0,ls=0.0,diis     7   -156.3309516231 -3.80D-10  4.43D-07  1.55D-10   655.8
-
-
-         Total DFT energy =     -156.330951623147
-      One electron energy =     -446.902063766452
-           Coulomb energy =      194.710048888155
-    Exchange-Corr. energy =      -24.594407947606
- Nuclear repulsion energy =      120.455471202755
-
- Numeric. integr. density =       32.000021408499
-
-     Total iterative time =      2.5s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009512D+01
-              MO Center=  5.4D-02,  1.5D+00, -1.7D-02, r^2= 2.9D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985368  10 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.188943D-01
-              MO Center=  1.1D-01,  4.6D-02,  2.2D-02, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.361560   2 C  s                30      0.258587   6 C  s         
-     6      0.197142   1 C  s                45      0.165924  10 C  s         
-    10     -0.162872   2 C  s                11      0.163255   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.949182D-01
-              MO Center= -6.3D-01, -5.1D-01,  9.4D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.555963   1 C  s                30     -0.310470   6 C  s         
-     1     -0.181868   1 C  s                 2      0.171955   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.744210D-01
-              MO Center=  3.6D-01,  4.5D-01,  1.2D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.422042  10 C  s                30      0.401195   6 C  s         
-    13     -0.196523   2 C  py               41     -0.170487  10 C  s         
-    40      0.163739  10 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.164863D-01
-              MO Center=  1.7D-01,  3.0D-01,  6.3D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.480214   2 C  s                45     -0.284486  10 C  s         
-    30     -0.235762   6 C  s                43     -0.189303  10 C  py        
-     6     -0.184375   1 C  s                27     -0.161567   6 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.634602D-01
-              MO Center=  2.6D-01, -1.9D-01,  6.6D-03, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.178653   6 C  pz               42     -0.179414  10 C  px        
-    28     -0.157385   6 C  py               34      0.156743   7 H  s         
-
- Vector   10  Occ=2.000000D+00  E=-4.450035D-01
-              MO Center= -5.7D-03,  2.5D-01,  1.1D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.222918  10 C  py               13      0.217486   2 C  py        
-    27      0.186305   6 C  px                3     -0.185339   1 C  px        
-    45     -0.156029  10 C  s                17      0.154334   2 C  py        
-
- Vector   11  Occ=2.000000D+00  E=-4.341731D-01
-              MO Center= -1.6D-01,  7.4D-04,  1.2D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.207093  10 C  px               29      0.181358   6 C  pz        
-     5      0.160988   1 C  pz                4     -0.154098   1 C  py        
-    23      0.151193   5 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.930737D-01
-              MO Center= -7.3D-01, -6.0D-01, -1.0D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.304947   1 C  pz                9      0.243309   1 C  pz        
-    19     -0.215271   3 H  s                20     -0.203557   3 H  s         
-    29     -0.162221   6 C  pz        
-
- Vector   13  Occ=2.000000D+00  E=-3.735706D-01
-              MO Center= -3.8D-01,  6.0D-02,  1.9D-01, r^2= 3.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.267529   1 C  py               42      0.221709  10 C  px        
-     8      0.210431   1 C  py               23     -0.186904   5 H  s         
-    24     -0.183410   5 H  s                51      0.169187  12 H  s         
-    52      0.165245  12 H  s                46      0.161072  10 C  px        
-
- Vector   14  Occ=2.000000D+00  E=-3.562066D-01
-              MO Center=  5.3D-01, -3.8D-01,  1.2D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.227249   6 C  py                3      0.207510   1 C  px        
-    13     -0.203322   2 C  py               37      0.202062   8 H  s         
-    36      0.191962   8 H  s                32      0.182444   6 C  py        
-    43      0.166991  10 C  py               35     -0.158416   7 H  s         
-     7      0.156656   1 C  px               27      0.157233   6 C  px        
-
- Vector   15  Occ=2.000000D+00  E=-3.235119D-01
-              MO Center=  1.7D-01,  7.4D-02,  3.6D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.276029   2 C  px               16      0.207092   2 C  px        
-    27     -0.196066   6 C  px                3     -0.182809   1 C  px        
-    28      0.177442   6 C  py               50      0.156202  11 H  s         
-     7     -0.155005   1 C  px               29      0.153985   6 C  pz        
-    31     -0.153540   6 C  px        
-
- Vector   16  Occ=2.000000D+00  E=-2.279184D-01
-              MO Center=  9.4D-02,  6.7D-01,  9.6D-03, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.373800  10 C  pz               44      0.343074  10 C  pz        
-    18      0.319092   2 C  pz               14      0.290442   2 C  pz        
-    29     -0.156930   6 C  pz               33     -0.154230   6 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.015129D-02
-              MO Center= -7.7D-02,  5.5D-01,  3.0D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.647595   2 C  pz               48     -0.598353  10 C  pz        
-    20      0.445902   3 H  s                14      0.373939   2 C  pz        
-    39      0.365098   9 H  s                44     -0.311563  10 C  pz        
-     6     -0.213799   1 C  s                 9      0.161010   1 C  pz        
-    37     -0.159382   8 H  s         
-
- Vector   18  Occ=0.000000D+00  E= 1.102329D-01
-              MO Center=  2.3D-01, -5.7D-01, -6.1D-02, r^2= 5.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.178072   6 C  s                 6      1.087913   1 C  s         
-    39     -0.786025   9 H  s                24     -0.729931   5 H  s         
-    35     -0.711815   7 H  s                20     -0.509360   3 H  s         
-    45      0.502321  10 C  s                52     -0.498097  12 H  s         
-    37     -0.469334   8 H  s                22     -0.464660   4 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.524247D-01
-              MO Center=  3.7D-01,  1.6D-02,  7.4D-02, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.914479   4 H  s                37      0.911480   8 H  s         
-    39     -0.667673   9 H  s                52      0.669889  12 H  s         
-     6     -0.611046   1 C  s                32     -0.597449   6 C  py        
-    35     -0.599679   7 H  s                45     -0.556700  10 C  s         
-     8     -0.509077   1 C  py               31     -0.480117   6 C  px        
-
- Vector   20  Occ=0.000000D+00  E= 1.673253D-01
-              MO Center= -4.3D-03,  4.7D-01,  5.4D-02, r^2= 5.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.098178  11 H  s                46      0.715730  10 C  px        
-    35      0.709734   7 H  s                22      0.610688   4 H  s         
-    52     -0.608418  12 H  s                 7      0.580444   1 C  px        
-    33     -0.575864   6 C  pz               39     -0.567888   9 H  s         
-    37     -0.530513   8 H  s                31      0.375918   6 C  px        
-
- Vector   21  Occ=0.000000D+00  E= 1.723375D-01
-              MO Center= -1.9D-01, -1.5D-01, -1.2D-01, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.886894  12 H  s                24      0.861314   5 H  s         
-    39     -0.844719   9 H  s                45     -0.725469  10 C  s         
-    22     -0.706045   4 H  s                30      0.676501   6 C  s         
-    20     -0.636301   3 H  s                 9     -0.558384   1 C  pz        
-    33     -0.555955   6 C  pz                7     -0.518704   1 C  px        
-
- Vector   22  Occ=0.000000D+00  E= 1.798536D-01
-              MO Center= -5.3D-01, -7.6D-01, -2.7D-02, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.867875   1 C  s                30     -1.109482   6 C  s         
-    24     -1.072080   5 H  s                20     -0.996239   3 H  s         
-    39      0.596549   9 H  s                37      0.530116   8 H  s         
-    45     -0.519431  10 C  s                35      0.495868   7 H  s         
-    22     -0.446498   4 H  s                50      0.420165  11 H  s         
-
- Vector   23  Occ=0.000000D+00  E= 2.016344D-01
-              MO Center=  8.0D-01,  2.8D-01,  1.5D-01, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.339882   6 C  s                45     -1.317436  10 C  s         
-    37     -1.050733   8 H  s                50      0.913528  11 H  s         
-    35     -0.849589   7 H  s                52      0.735625  12 H  s         
-    33      0.694050   6 C  pz               39      0.413776   9 H  s         
-    17      0.407310   2 C  py               15     -0.378629   2 C  s         
-
- Vector   24  Occ=0.000000D+00  E= 2.095994D-01
-              MO Center= -8.8D-01, -5.9D-01, -2.0D-01, r^2= 4.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.281800   3 H  s                 9      1.120904   1 C  pz        
-    22     -0.928102   4 H  s                39     -0.674435   9 H  s         
-    45     -0.602600  10 C  s                24     -0.576850   5 H  s         
-    15      0.534470   2 C  s                35      0.534632   7 H  s         
-    33     -0.516888   6 C  pz               30     -0.403878   6 C  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.342452D-01
-              MO Center= -7.3D-02,  1.8D-02,  2.3D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50     -0.968391  11 H  s                32      0.958357   6 C  py        
-    35      0.924897   7 H  s                24     -0.877827   5 H  s         
-    22      0.840513   4 H  s                 8     -0.739977   1 C  py        
-    37     -0.722875   8 H  s                46     -0.678232  10 C  px        
-    52      0.588068  12 H  s                30      0.581994   6 C  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.575475D-01
-              MO Center= -1.9D-01, -3.5D-01,  6.4D-02, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.763195   2 C  s                 6     -1.175846   1 C  s         
-    31      1.109012   6 C  px               30     -0.958475   6 C  s         
-     7     -0.915639   1 C  px                8     -0.728743   1 C  py        
-    17     -0.687912   2 C  py               45     -0.676043  10 C  s         
-    37     -0.511265   8 H  s                47      0.406748  10 C  py        
-
- Vector   27  Occ=0.000000D+00  E= 3.373569D-01
-              MO Center=  1.9D-01,  3.0D-01, -7.9D-04, r^2= 4.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.198115   2 C  px               46     -1.443303  10 C  px        
-    30     -1.213035   6 C  s                52      1.206370  12 H  s         
-    31      1.035496   6 C  px               50     -1.029379  11 H  s         
-     6      0.994221   1 C  s                 8      0.914936   1 C  py        
-    32     -0.872297   6 C  py                7      0.781923   1 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.053204D-01
-              MO Center=  4.7D-02,  1.2D+00,  1.2D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.992215   2 C  py               45     -2.948010  10 C  s         
-    47      2.658262  10 C  py               15      2.303854   2 C  s         
-     7      0.858576   1 C  px               31     -0.716199   6 C  px        
-     6      0.580554   1 C  s                37      0.536663   8 H  s         
-    48     -0.506537  10 C  pz               22      0.434151   4 H  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.508879D-01
-              MO Center= -5.4D-02, -5.7D-01,  4.3D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.702910   6 C  px                8      0.601212   1 C  py        
-    27     -0.446286   6 C  px                7     -0.416431   1 C  px        
-     3      0.413009   1 C  px               21     -0.350114   4 H  s         
-    43      0.344079  10 C  py               36     -0.339198   8 H  s         
-    15      0.326719   2 C  s                 4     -0.316369   1 C  py        
-
-
- center of mass
- --------------
- x =  -0.02625036 y =   0.08662717 z =   0.12009975
-
- moments of inertia (a.u.)
- ------------------
-         196.905282237074         -11.754652985824          14.037263629187
-         -11.754652985824         209.902562650664           7.380414871278
-          14.037263629187           7.380414871278         380.069684130820
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.074607      0.474960      0.474960     -1.024527
-     1   0 1 0     -0.203113     -0.884441     -0.884441      1.565770
-     1   0 0 1     -0.107517     -1.659973     -1.659973      3.212430
-
-     2   2 0 0    -18.983104    -73.686058    -73.686058    128.389012
-     2   1 1 0      0.317993     -3.825279     -3.825279      7.968552
-     2   1 0 1      0.143042      4.419600      4.419600     -8.696158
-     2   0 2 0    -19.679171    -68.686140    -68.686140    117.693109
-     2   0 1 1     -0.628555      2.245158      2.245158     -5.118871
-     2   0 0 2    -20.918733    -16.760647    -16.760647     12.602561
-
-
- Parallel integral file used      23 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.437127  -1.297630   0.299668    0.002274  -0.004378  -0.005105
-   2 C      -0.047965   0.297106   0.390149    0.004797  -0.006558  -0.010202
-   3 H      -2.874977  -1.961224  -1.639233   -0.004992  -0.005059  -0.004353
-   4 H      -4.003247  -0.140402   0.954279    0.008033   0.002080  -0.001505
-   5 H      -2.259326  -3.008255   1.465248    0.001079  -0.004501  -0.001923
-   6 C       2.309198  -1.224505  -0.070655    0.004794  -0.007013  -0.000668
-   7 H       2.347443  -3.047275   0.961452    0.003382  -0.003603   0.021190
-   8 H       4.070654  -0.207667   0.307907    0.003445  -0.001939   0.001501
-   9 H       1.715135  -0.941794  -2.054984   -0.037570   0.045064   0.014715
-  10 C       0.102131   2.775759  -0.031978    0.004564  -0.002708  -0.014713
-  11 H      -1.545671   3.965451   0.048459    0.003028  -0.006668   0.004954
-  12 H       1.968045   3.602557  -0.353803    0.007166  -0.004718  -0.003891
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
-string: finished bead   4 energy=       -156.330952
+ string: finished bead   4 energy=       -156.372360
  string: running bead                     5
 
                                  NWChem DFT Module
@@ -91936,6 +160147,16 @@ string: finished bead   4 energy=       -156.330952
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -91952,9 +160173,9 @@ string: finished bead   4 energy=       -156.330952
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -91983,7 +160204,7 @@ string: finished bead   4 energy=       -156.330952
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -91995,317 +160216,572 @@ string: finished bead   4 energy=       -156.330952
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    656.5
-   Time prior to 1st pass:    656.5
+   Time after variat. SCF:    108.5
+   Time prior to 1st pass:    108.5
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214733
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.942D+05 #integrals = 8.815D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1145156
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2324584942 -2.76D+02  8.61D-04  6.86D-04   657.6
- d= 0,ls=0.0,diis     2   -156.2326361853 -1.78D-04  3.34D-04  4.77D-05   657.9
- d= 0,ls=0.0,diis     3   -156.2326263539  9.83D-06  2.14D-04  1.27D-04   658.2
- d= 0,ls=0.0,diis     4   -156.2326439621 -1.76D-05  4.49D-05  5.95D-06   658.5
- d= 0,ls=0.0,diis     5   -156.2326447966 -8.34D-07  1.56D-05  3.62D-07   658.8
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2326448489 -5.23D-08  3.51D-06  2.05D-08   659.1
- d= 0,ls=0.0,diis     7   -156.2326448522 -3.34D-09  1.11D-06  8.40D-10   659.4
+ d= 0,ls=0.0,diis     1   -156.3726417019 -2.76D+02  1.60D-04  6.71D-05   108.6
+ d= 0,ls=0.0,diis     2   -156.3726521009 -1.04D-05  7.85D-05  8.33D-06   108.6
+ d= 0,ls=0.0,diis     3   -156.3726526420 -5.41D-07  3.60D-05  4.30D-06   108.7
+ d= 0,ls=0.0,diis     4   -156.3726532067 -5.65D-07  3.68D-06  2.49D-08   108.7
 
 
-         Total DFT energy =     -156.232644852232
-      One electron energy =     -446.098130073764
-           Coulomb energy =      194.201210850857
-    Exchange-Corr. energy =      -24.524678247082
- Nuclear repulsion energy =      120.188952617757
+         Total DFT energy =     -156.372653206705
+      One electron energy =     -444.654477090076
+           Coulomb energy =      193.593338426389
+    Exchange-Corr. energy =      -24.590492195499
+ Nuclear repulsion energy =      119.278977652481
 
- Numeric. integr. density =       31.999985973695
+ Numeric. integr. density =       31.999993366382
 
-     Total iterative time =      2.9s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009133D+01
-              MO Center=  5.3D-02,  1.5D+00, -1.1D-01, r^2= 2.9D-02
+ Vector    1  Occ=2.000000D+00  E=-1.013010D+01
+              MO Center=  1.6D-01, -1.6D-01,  1.2D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985552  10 C  s         
+    10      0.985535   2 C  s                11      0.109966   2 C  s         
+    15     -0.094829   2 C  s                30      0.032880   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.422747D-01
-              MO Center=  1.3D-01,  5.0D-02, -4.2D-02, r^2= 1.5D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011294D+01
+              MO Center= -1.0D+00, -5.6D-01,  8.0D-02, r^2= 7.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.449041   2 C  s                30      0.189150   6 C  s         
-    10     -0.173291   2 C  s                 6      0.167868   1 C  s         
-    11      0.163641   2 C  s         
+     1      0.918529   1 C  s                40     -0.359691  10 C  s         
+     2      0.105681   1 C  s                 6     -0.091103   1 C  s         
+    41     -0.043160  10 C  s                45      0.041803  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.028634D-01
-              MO Center= -8.1D-01, -4.7D-01,  1.1D-01, r^2= 2.2D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011219D+01
+              MO Center=  9.8D-03,  8.7D-01, -5.6D-01, r^2= 7.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.574400   1 C  s                30     -0.203266   6 C  s         
-     1     -0.188681   1 C  s                 2      0.178896   1 C  s         
+    40      0.918072  10 C  s                 1      0.358582   1 C  s         
+    41      0.103889  10 C  s                45     -0.084543  10 C  s         
+     2      0.038816   1 C  s                 6     -0.027308   1 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.664087D-01
-              MO Center=  4.3D-01,  4.2D-01,  5.1D-02, r^2= 2.4D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010178D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.413634  10 C  s                30      0.402560   6 C  s         
-    13     -0.201306   2 C  py               41     -0.162705  10 C  s         
-    40      0.158557  10 C  s         
+    25      0.985078   6 C  s                26      0.106417   6 C  s         
+    30     -0.080800   6 C  s                15      0.025089   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.307751D-01
-              MO Center=  4.9D-01,  9.7D-02,  8.2D-02, r^2= 3.6D+00
+ Vector    5  Occ=2.000000D+00  E=-8.030678D-01
+              MO Center=  1.1D-01, -1.3D-01,  5.9D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.458215   2 C  s                30     -0.330787   6 C  s         
-    45     -0.297797  10 C  s                 6     -0.163525   1 C  s         
-    27     -0.159017   6 C  px        
+    15      0.333491   2 C  s                 6      0.240996   1 C  s         
+    45      0.238912  10 C  s                30      0.197767   6 C  s         
+    11      0.171508   2 C  s                10     -0.161958   2 C  s         
+    26      0.112961   6 C  s                25     -0.102298   6 C  s         
+     1     -0.099779   1 C  s                40     -0.100189  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.758071D-01
-              MO Center= -1.2D-01, -1.4D-01, -1.8D-03, r^2= 3.0D+00
+ Vector    6  Occ=2.000000D+00  E=-6.902160D-01
+              MO Center= -5.1D-01,  2.6D-02, -1.7D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.177639   2 C  px               42      0.172182  10 C  px        
-    15     -0.169987   2 C  s                 3     -0.150476   1 C  px        
+     6      0.486706   1 C  s                45     -0.433919  10 C  s         
+     1     -0.159561   1 C  s                 2      0.150936   1 C  s         
+    40      0.142075  10 C  s                41     -0.133988  10 C  s         
+    13     -0.101700   2 C  py               23      0.096824   5 H  s         
+    12     -0.092413   2 C  px               19      0.090587   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.488376D-01
-              MO Center= -5.1D-02,  1.3D-01,  1.3D-01, r^2= 3.5D+00
+ Vector    7  Occ=2.000000D+00  E=-6.787335D-01
+              MO Center=  4.6D-01, -1.6D-01,  1.4D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.208914   2 C  py               43     -0.203381  10 C  py        
-    27      0.191353   6 C  px               45     -0.188557  10 C  s         
-     4      0.176772   1 C  py               17      0.170218   2 C  py        
-     3     -0.159311   1 C  px        
+    30      0.415870   6 C  s                45     -0.333233  10 C  s         
+     6     -0.246247   1 C  s                26      0.172493   6 C  s         
+    25     -0.163600   6 C  s                12      0.155354   2 C  px        
+    40      0.108728  10 C  s                41     -0.104267  10 C  s         
+    34      0.095239   7 H  s                36      0.093731   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.310791D-01
-              MO Center= -6.1D-01, -2.1D-01,  3.7D-02, r^2= 2.9D+00
+ Vector    8  Occ=2.000000D+00  E=-5.208527D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.278648   1 C  pz                9      0.219766   1 C  pz        
-    42      0.156909  10 C  px               19     -0.154006   3 H  s         
+    15      0.463741   2 C  s                30     -0.283172   6 C  s         
+     6     -0.188794   1 C  s                45     -0.183785  10 C  s         
+    27     -0.178695   6 C  px                3      0.140749   1 C  px        
+    43     -0.139531  10 C  py               11      0.138675   2 C  s         
+    10     -0.134438   2 C  s                34     -0.128230   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.849524D-01
-              MO Center= -5.4D-01, -2.4D-03,  5.0D-02, r^2= 3.2D+00
+ Vector    9  Occ=2.000000D+00  E=-4.512790D-01
+              MO Center=  4.4D-01, -2.8D-01,  2.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.232070  10 C  py               13      0.219022   2 C  py        
-     4     -0.196326   1 C  py               21     -0.174028   4 H  s         
-    22     -0.170026   4 H  s                 8     -0.155249   1 C  py        
-     5     -0.151703   1 C  pz        
+    28      0.221843   6 C  py                3     -0.175404   1 C  px        
+    13      0.154863   2 C  py               34     -0.150628   7 H  s         
+    32      0.143188   6 C  py               36      0.135472   8 H  s         
+    12      0.130010   2 C  px               42      0.129160  10 C  px        
+    27      0.126554   6 C  px               35     -0.121098   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.758683D-01
-              MO Center=  5.8D-02,  1.4D-01,  1.4D-01, r^2= 4.1D+00
+ Vector   10  Occ=2.000000D+00  E=-4.440143D-01
+              MO Center=  1.3D-01, -2.0D-01,  1.3D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.245909  10 C  px                4      0.194025   1 C  py        
-    46      0.179415  10 C  px               28     -0.173566   6 C  py        
-    51      0.155965  12 H  s                 8      0.154538   1 C  py        
-    23     -0.151712   5 H  s         
+     4      0.198136   1 C  py               27      0.194049   6 C  px        
+    12     -0.180353   2 C  px               42     -0.178252  10 C  px        
+    23     -0.156174   5 H  s                51     -0.144292  12 H  s         
+     8      0.142087   1 C  py               46     -0.131076  10 C  px        
+    30      0.123678   6 C  s                43     -0.123846  10 C  py        
 
- Vector   14  Occ=2.000000D+00  E=-3.591899D-01
-              MO Center=  2.1D-01, -1.6D-01,  1.2D-01, r^2= 3.4D+00
+ Vector   11  Occ=2.000000D+00  E=-4.299869D-01
+              MO Center= -5.7D-01,  1.7D-01, -3.1D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.218761   1 C  px                7      0.171371   1 C  px        
-    37      0.171093   8 H  s                28      0.164110   6 C  py        
-    13     -0.159605   2 C  py               12     -0.157551   2 C  px        
-    36      0.156309   8 H  s         
+     5      0.208899   1 C  pz               44      0.208351  10 C  pz        
+    48      0.154073  10 C  pz                9      0.153244   1 C  pz        
+    38     -0.143761   9 H  s                19     -0.141665   3 H  s         
+    14      0.133393   2 C  pz                4      0.132519   1 C  py        
+    21      0.132698   4 H  s                39     -0.132324   9 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.378614D-01
-              MO Center=  1.2D-01, -7.5D-02, -3.6D-02, r^2= 2.8D+00
+ Vector   12  Occ=2.000000D+00  E=-3.840070D-01
+              MO Center= -7.1D-01,  2.3D-01, -4.2D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.234862   2 C  px               39     -0.192004   9 H  s         
-    27     -0.179082   6 C  px               14      0.177672   2 C  pz        
-    16      0.176050   2 C  px               28      0.158929   6 C  py        
-    18      0.153883   2 C  pz        
+     5      0.242513   1 C  pz               44     -0.230914  10 C  pz        
+     9      0.194003   1 C  pz               48     -0.183791  10 C  pz        
+    38      0.173751   9 H  s                19     -0.168598   3 H  s         
+    39      0.158254   9 H  s                43     -0.154081  10 C  py        
+    20     -0.152916   3 H  s                21      0.152791   4 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-1.770746D-01
-              MO Center=  5.2D-01,  4.2D-01, -1.5D-01, r^2= 2.6D+00
+ Vector   13  Occ=2.000000D+00  E=-3.692884D-01
+              MO Center=  5.6D-02, -4.8D-02,  5.3D-02, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.426471  10 C  pz               33     -0.386154   6 C  pz        
-    44      0.339698  10 C  pz               29     -0.289721   6 C  pz        
-    18      0.198070   2 C  pz               39      0.175246   9 H  s         
-    30      0.174103   6 C  s         
+    42      0.249440  10 C  px                4      0.196776   1 C  py        
+    46      0.196340  10 C  px               51      0.175205  12 H  s         
+    23     -0.170274   5 H  s                52      0.164979  12 H  s         
+    24     -0.161177   5 H  s                 8      0.154727   1 C  py        
+    28     -0.154627   6 C  py               36     -0.123372   8 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 1.969911D-02
-              MO Center=  3.4D-01,  3.1D-01, -1.2D-01, r^2= 3.0D+00
+ Vector   14  Occ=2.000000D+00  E=-3.654744D-01
+              MO Center= -9.4D-02, -2.0D-02, -1.4D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.537128  10 C  pz               18      0.533853   2 C  pz        
-    30      0.520299   6 C  s                33     -0.408915   6 C  pz        
-    45      0.306354  10 C  s                14      0.303270   2 C  pz        
-    44     -0.298845  10 C  pz               39     -0.235401   9 H  s         
-    29     -0.232819   6 C  pz               20      0.229854   3 H  s         
+    12      0.230675   2 C  px               27     -0.209828   6 C  px        
+     3     -0.203941   1 C  px               42     -0.177688  10 C  px        
+     7     -0.156985   1 C  px               46     -0.152268  10 C  px        
+    16      0.144817   2 C  px               50      0.122143  11 H  s         
+    22      0.116026   4 H  s                31     -0.115807   6 C  px        
 
- Vector   18  Occ=0.000000D+00  E= 3.823236D-02
-              MO Center=  3.4D-01, -2.0D-01, -7.0D-01, r^2= 2.6D+00
+ Vector   15  Occ=2.000000D+00  E=-3.339177D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.214648   9 H  s                18      0.565353   2 C  pz        
-    20      0.484631   3 H  s                30     -0.486783   6 C  s         
-     6     -0.343487   1 C  s                33      0.328894   6 C  pz        
-    15     -0.317458   2 C  s                14      0.259387   2 C  pz        
-    38      0.216889   9 H  s                35      0.197729   7 H  s         
+    13      0.227560   2 C  py               43     -0.214123  10 C  py        
+     3     -0.200992   1 C  px               47     -0.167083  10 C  py        
+    12      0.156281   2 C  px               17      0.156571   2 C  py        
+     4     -0.155095   1 C  py                7     -0.154145   1 C  px        
+    37     -0.154428   8 H  s                35      0.153584   7 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.282535D-01
-              MO Center= -3.1D-01, -1.2D-01,  2.7D-01, r^2= 6.0D+00
+ Vector   16  Occ=2.000000D+00  E=-2.413904D-01
+              MO Center=  5.9D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.360483   1 C  s                22     -0.847001   4 H  s         
-    24     -0.847171   5 H  s                52     -0.662617  12 H  s         
-    37     -0.651965   8 H  s                45      0.606227  10 C  s         
-    30      0.530622   6 C  s                47      0.502328  10 C  py        
-    50     -0.487404  11 H  s                31      0.472545   6 C  px        
+    33      0.332035   6 C  pz               29      0.305695   6 C  pz        
+    18      0.270822   2 C  pz               14      0.262769   2 C  pz        
+    32      0.177804   6 C  py               28      0.165516   6 C  py        
+    13      0.155934   2 C  py               17      0.152019   2 C  py        
+    39      0.129260   9 H  s                20      0.128366   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.598401D-01
-              MO Center=  1.6D-01, -7.4D-01,  3.4D-01, r^2= 5.1D+00
+ Vector   17  Occ=0.000000D+00  E= 3.516747D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.090182   7 H  s                32      0.819854   6 C  py        
-    24      0.782611   5 H  s                37     -0.785734   8 H  s         
-     8      0.776893   1 C  py               22     -0.716049   4 H  s         
-     6      0.542814   1 C  s                15     -0.384797   2 C  s         
-    33     -0.377377   6 C  pz               52     -0.308438  12 H  s         
+    33     -0.556455   6 C  pz               18      0.519064   2 C  pz        
+    14      0.320305   2 C  pz               17      0.312884   2 C  py        
+    32     -0.302723   6 C  py               39      0.299090   9 H  s         
+    29     -0.296125   6 C  pz               20      0.292992   3 H  s         
+    22     -0.230898   4 H  s                50     -0.216229  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.642145D-01
-              MO Center= -6.8D-01,  2.6D-01,  2.6D-01, r^2= 5.1D+00
+ Vector   18  Occ=0.000000D+00  E= 1.200783D-01
+              MO Center= -2.0D-01,  5.0D-02, -1.2D-01, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.911029   4 H  s                50      0.908412  11 H  s         
-    24     -0.833355   5 H  s                 7      0.806184   1 C  px        
-    52     -0.768682  12 H  s                46      0.715212  10 C  px        
-     8     -0.459780   1 C  py                6      0.449721   1 C  s         
-    16      0.369173   2 C  px               30     -0.359912   6 C  s         
+     6      1.253284   1 C  s                45      1.227574  10 C  s         
+    52     -0.694011  12 H  s                24     -0.669494   5 H  s         
+    22     -0.652235   4 H  s                30      0.653928   6 C  s         
+    50     -0.638174  11 H  s                20     -0.627148   3 H  s         
+    39     -0.610549   9 H  s                37     -0.546808   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.763369D-01
-              MO Center= -2.9D-01, -2.6D-01, -1.5D-01, r^2= 6.3D+00
+ Vector   19  Occ=0.000000D+00  E= 1.585584D-01
+              MO Center= -1.0D-01,  2.5D-01, -1.6D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.672384   1 C  s                20     -1.141222   3 H  s         
-    30     -0.778345   6 C  s                52      0.763227  12 H  s         
-    37      0.717421   8 H  s                45     -0.711644  10 C  s         
-    24     -0.690023   5 H  s                22     -0.532958   4 H  s         
-    35      0.444785   7 H  s                31     -0.391339   6 C  px        
+    52     -0.857618  12 H  s                46      0.815184  10 C  px        
+    24     -0.717393   5 H  s                50      0.712768  11 H  s         
+    22      0.665692   4 H  s                39      0.646401   9 H  s         
+    37     -0.594886   8 H  s                20      0.548026   3 H  s         
+     8     -0.483229   1 C  py               31      0.453829   6 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 1.981703D-01
-              MO Center=  7.6D-01, -5.2D-02,  1.5D-01, r^2= 5.8D+00
+ Vector   20  Occ=0.000000D+00  E= 1.665513D-01
+              MO Center=  4.5D-01, -5.9D-01,  4.1D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.709290   6 C  s                45     -1.046984  10 C  s         
-    37     -1.017792   8 H  s                35     -0.943228   7 H  s         
-    50      0.732972  11 H  s                52      0.676302  12 H  s         
-    15     -0.649126   2 C  s                20     -0.565688   3 H  s         
-     9     -0.485005   1 C  pz               33      0.392951   6 C  pz        
+    35      1.057610   7 H  s                37     -0.838585   8 H  s         
+    32      0.675352   6 C  py               24      0.605497   5 H  s         
+     6      0.567979   1 C  s                45     -0.564249  10 C  s         
+     8      0.544178   1 C  py               22     -0.456181   4 H  s         
+    20     -0.435673   3 H  s                50      0.389677  11 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.057664D-01
-              MO Center= -9.5D-01,  1.0D-01, -1.5D-01, r^2= 5.1D+00
+ Vector   21  Occ=0.000000D+00  E= 1.836962D-01
+              MO Center= -6.0D-01,  3.4D-02, -2.8D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.337415  10 C  s                20     -1.206999   3 H  s         
-     9     -1.095822   1 C  pz               50     -0.833962  11 H  s         
-    22      0.794260   4 H  s                24      0.643556   5 H  s         
-    52     -0.624093  12 H  s                15     -0.546305   2 C  s         
-    18      0.449489   2 C  pz               39      0.417003   9 H  s         
+     6      1.690516   1 C  s                45     -1.557290  10 C  s         
+    24     -0.913764   5 H  s                20     -0.804036   3 H  s         
+    39      0.784741   9 H  s                52      0.740485  12 H  s         
+    50      0.702177  11 H  s                22     -0.683399   4 H  s         
+    37      0.310885   8 H  s                 7     -0.289243   1 C  px        
 
- Vector   25  Occ=0.000000D+00  E= 2.395965D-01
-              MO Center= -3.1D-01,  1.1D-03,  1.7D-01, r^2= 4.4D+00
+ Vector   22  Occ=0.000000D+00  E= 1.906034D-01
+              MO Center=  5.8D-01, -3.2D-01,  3.5D-02, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.447943   2 C  s                 7     -0.974965   1 C  px        
-     6     -0.934241   1 C  s                50      0.898522  11 H  s         
-    30     -0.801281   6 C  s                31      0.733172   6 C  px        
-    45     -0.734078  10 C  s                46      0.666218  10 C  px        
-    24      0.580661   5 H  s                32     -0.515895   6 C  py        
+    30      1.459343   6 C  s                37     -0.892437   8 H  s         
+    35     -0.881940   7 H  s                45     -0.841047  10 C  s         
+    39      0.751010   9 H  s                52      0.609596  12 H  s         
+    24      0.551468   5 H  s                20      0.508669   3 H  s         
+     6     -0.502320   1 C  s                22     -0.504218   4 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.431347D-01
-              MO Center=  1.9D-01, -8.9D-02,  2.6D-01, r^2= 5.8D+00
+ Vector   23  Occ=0.000000D+00  E= 2.000444D-01
+              MO Center= -4.5D-01, -2.5D-01,  8.8D-02, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.283014   2 C  s                37     -0.995956   8 H  s         
-    35      0.979382   7 H  s                 8     -0.928607   1 C  py        
-    22      0.790638   4 H  s                32      0.788766   6 C  py        
-     6     -0.724308   1 C  s                52      0.691270  12 H  s         
-    50     -0.663603  11 H  s                31      0.602418   6 C  px        
+    30      1.075030   6 C  s                20     -0.946857   3 H  s         
+    22      0.902222   4 H  s                 9     -0.895558   1 C  pz        
+    35     -0.685360   7 H  s                50      0.669251  11 H  s         
+    48     -0.544244  10 C  pz               37     -0.529358   8 H  s         
+    39     -0.500076   9 H  s                45     -0.490495  10 C  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.431350D-01
-              MO Center=  3.1D-01,  1.8D-01,  6.6D-02, r^2= 4.5D+00
+ Vector   24  Occ=0.000000D+00  E= 2.046835D-01
+              MO Center= -7.1D-01,  5.6D-01, -5.6D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.291025   2 C  px               46     -1.343098  10 C  px        
-    30     -1.333199   6 C  s                32     -1.174655   6 C  py        
-    15      1.046945   2 C  s                31      1.034827   6 C  px        
-    52      1.035847  12 H  s                50     -0.999809  11 H  s         
-     6      0.933303   1 C  s                 7      0.842623   1 C  px        
+    50     -1.113003  11 H  s                39      1.072302   9 H  s         
+    20     -0.873344   3 H  s                48      0.844844  10 C  pz        
+    22      0.835671   4 H  s                 9     -0.678849   1 C  pz        
+    47      0.597517  10 C  py                8     -0.393254   1 C  py        
+    30     -0.257233   6 C  s                35      0.217903   7 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 3.954436D-01
-              MO Center=  1.4D-01,  9.4D-01, -3.2D-02, r^2= 3.5D+00
+ Vector   25  Occ=0.000000D+00  E= 2.350254D-01
+              MO Center=  2.6D-01, -4.1D-02,  1.0D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.828290   2 C  py               45     -2.457799  10 C  s         
-    47      2.362374  10 C  py               15      1.607998   2 C  s         
-    31     -1.126468   6 C  px               37      0.728556   8 H  s         
-     7      0.711555   1 C  px               30      0.653256   6 C  s         
-    52     -0.472681  12 H  s                48     -0.461081  10 C  pz        
+    52     -1.092258  12 H  s                24      1.003202   5 H  s         
+    46      0.872965  10 C  px               37      0.768963   8 H  s         
+    35     -0.689965   7 H  s                 8      0.638733   1 C  py        
+    22     -0.603389   4 H  s                50      0.532605  11 H  s         
+     7     -0.469799   1 C  px               32     -0.468540   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.453269D-01
-              MO Center= -1.7D-01, -4.2D-01,  2.5D-02, r^2= 3.5D+00
+ Vector   26  Occ=0.000000D+00  E= 2.495763D-01
+              MO Center= -2.5D-01, -9.5D-03, -1.0D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8     -0.514593   1 C  py                7      0.479516   1 C  px        
-    31     -0.461458   6 C  px               47      0.433064  10 C  py        
-     3     -0.424465   1 C  px               43     -0.411199  10 C  py        
-    27      0.395082   6 C  px               21      0.367737   4 H  s         
-    32     -0.316771   6 C  py                4      0.300962   1 C  py        
+    15      2.846728   2 C  s                 6     -1.151179   1 C  s         
+    45     -1.028142  10 C  s                 7     -0.954463   1 C  px        
+    47      0.907443  10 C  py               30     -0.690973   6 C  s         
+    16     -0.604879   2 C  px                8     -0.561258   1 C  py        
+    48     -0.506823  10 C  pz               18     -0.340316   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.450554D-01
+              MO Center=  2.6D-01, -1.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.796908   2 C  py                7      1.298377   1 C  px        
+    16      1.265770   2 C  px               32     -1.148638   6 C  py        
+     6      1.118572   1 C  s                37      1.122708   8 H  s         
+    47      1.113753  10 C  py               45     -1.105107  10 C  s         
+    35     -1.079749   7 H  s                18     -0.798550   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.346621D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.865545   6 C  s                16     -2.590366   2 C  px        
+    31     -2.395368   6 C  px               15     -2.320741   2 C  s         
+    17      1.197763   2 C  py               18     -1.196982   2 C  pz        
+    32      1.191275   6 C  py               33     -1.075724   6 C  pz        
+     8     -0.855504   1 C  py               46      0.811411  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.492179D-01
+              MO Center= -3.7D-01,  7.6D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.607012  10 C  px                8      0.561727   1 C  py        
+    42      0.462514  10 C  px                4     -0.440580   1 C  py        
+     9     -0.376891   1 C  pz               23      0.370899   5 H  s         
+    51      0.354210  12 H  s                27     -0.315106   6 C  px        
+    47     -0.275187  10 C  py                5      0.272984   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.910234D-01
+              MO Center= -1.9D-01, -3.6D-01,  1.0D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.996055   1 C  px                3     -0.645026   1 C  px        
+    32     -0.613438   6 C  py               47      0.494083  10 C  py        
+    16      0.461353   2 C  px               46     -0.447322  10 C  px        
+    31     -0.404949   6 C  px               48     -0.375839  10 C  pz        
+    43     -0.329270  10 C  py               34     -0.312239   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.004950D-01
+              MO Center=  3.0D-01, -1.6D-01,  6.9D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.674057  10 C  py               29     -0.577563   6 C  pz        
+     9      0.558683   1 C  pz               33      0.482540   6 C  pz        
+    14     -0.409098   2 C  pz               16     -0.402499   2 C  px        
+    43     -0.385519  10 C  py                7     -0.320534   1 C  px        
+    17      0.281475   2 C  py               13     -0.277123   2 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.116436D-01
+              MO Center=  1.1D-01,  2.0D-01, -5.5D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.759203  10 C  py               16     -0.733407   2 C  px        
+    15      0.681909   2 C  s                48     -0.681093  10 C  pz        
+     8     -0.606173   1 C  py                7     -0.545288   1 C  px        
+    43     -0.507730  10 C  py               18     -0.456056   2 C  pz        
+    44      0.455946  10 C  pz               30      0.445147   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.674786D-01
+              MO Center= -3.9D-01,  9.7D-02, -1.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.878633  10 C  pz                9      0.870614   1 C  pz        
+     8      0.552717   1 C  py               44      0.530014  10 C  pz        
+     5     -0.509213   1 C  pz               47     -0.493869  10 C  py        
+    38     -0.342977   9 H  s                19      0.341005   3 H  s         
+     4     -0.336214   1 C  py               21     -0.305125   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.114640D-01
+              MO Center=  7.0D-01, -3.8D-01,  3.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.816191   6 C  pz               29     -0.718123   6 C  pz        
+    32      0.493192   6 C  py               28     -0.437769   6 C  py        
+    17     -0.365197   2 C  py               14      0.362730   2 C  pz        
+    18     -0.354874   2 C  pz               16      0.307645   2 C  px        
+    48     -0.281515  10 C  pz                9     -0.261404   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.403172D-01
+              MO Center=  1.3D-01, -2.0D-01,  1.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.035959   2 C  py               47      0.785768  10 C  py        
+    13     -0.646468   2 C  py                7      0.630409   1 C  px        
+    16      0.567101   2 C  px               48     -0.497234  10 C  pz        
+     8      0.459270   1 C  py               34      0.449231   7 H  s         
+    18     -0.438686   2 C  pz               23      0.378912   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.506376D-01
+              MO Center=  1.1D+00, -6.1D-01,  5.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.667333   8 H  s                31      0.647850   6 C  px        
+     7      0.574769   1 C  px               34     -0.530081   7 H  s         
+    12     -0.520747   2 C  px               30      0.485078   6 C  s         
+    27     -0.462082   6 C  px               46      0.349278  10 C  px        
+    16      0.341359   2 C  px               33      0.301448   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.971330D-01
+              MO Center= -6.9D-02,  3.4D-03,  2.2D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.480212   2 C  px               18      1.401821   2 C  pz        
+    30     -1.252821   6 C  s                 9     -1.021625   1 C  pz        
+    46     -0.884799  10 C  px                6      0.741631   1 C  s         
+    45      0.719047  10 C  s                48     -0.687354  10 C  pz        
+    24      0.536287   5 H  s                52      0.523125  12 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.342832D-01
+              MO Center= -1.4D-01, -5.3D-03, -1.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.091990   1 C  py               16      1.086305   2 C  px        
+    48      0.991246  10 C  pz               17     -0.978491   2 C  py        
+    46     -0.837331  10 C  px                9      0.828138   1 C  pz        
+    30     -0.746602   6 C  s                18     -0.715048   2 C  pz        
+    47      0.714988  10 C  py               50     -0.696276  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.733425D-01
+              MO Center= -5.6D-01,  1.7D-01, -3.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.959300   2 C  px               30     -0.780921   6 C  s         
+    18      0.554776   2 C  pz               38      0.499670   9 H  s         
+    19      0.494431   3 H  s                21      0.482860   4 H  s         
+    49      0.480922  11 H  s                 8      0.477959   1 C  py        
+    46     -0.476359  10 C  px               17     -0.471334   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.942445D-01
+              MO Center=  1.4D-01, -1.2D-01,  1.6D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.313586  10 C  px               17     -1.046586   2 C  py        
+     8      0.896203   1 C  py               16     -0.790798   2 C  px        
+    52     -0.786864  12 H  s                24      0.768701   5 H  s         
+     9     -0.751867   1 C  pz                6     -0.719283   1 C  s         
+    35      0.715681   7 H  s                37     -0.705581   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042452D+00
+              MO Center= -6.2D-01,  1.9D-01, -4.0D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.730096   3 H  s                18      0.691846   2 C  pz        
+    39      0.647993   9 H  s                50     -0.623934  11 H  s         
+    19     -0.583317   3 H  s                38     -0.573703   9 H  s         
+    49      0.528030  11 H  s                21      0.511307   4 H  s         
+    22     -0.504982   4 H  s                33     -0.403600   6 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.052868D+00
+              MO Center=  7.9D-01, -5.1D-01,  4.7D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.432008   6 C  py               35      1.285589   7 H  s         
+    37     -1.229651   8 H  s                31      0.858803   6 C  px        
+    46     -0.775462  10 C  px               28     -0.715127   6 C  py        
+    22      0.641343   4 H  s                 8     -0.585614   1 C  py        
+    33     -0.577093   6 C  pz               52      0.525139  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.078019D+00
+              MO Center= -8.9D-01,  2.8D-01, -6.7D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.025449   3 H  s                39     -1.028830   9 H  s         
+    50      0.874766  11 H  s                22     -0.855680   4 H  s         
+    38      0.646886   9 H  s                19     -0.625806   3 H  s         
+     9      0.579933   1 C  pz               48     -0.537359  10 C  pz        
+    49     -0.510999  11 H  s                21      0.501752   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.088213D+00
+              MO Center= -1.9D-01, -2.3D-01,  1.5D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.831788   5 H  s                51     -0.688704  12 H  s         
+    24     -0.650570   5 H  s                32     -0.616209   6 C  py        
+    31     -0.489300   6 C  px               52      0.477552  12 H  s         
+    17     -0.472662   2 C  py               46      0.456998  10 C  px        
+     7     -0.418109   1 C  px               16     -0.418617   2 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.111360D+00
+              MO Center=  4.1D-01, -8.3D-02,  1.1D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.936673  12 H  s                24      0.906783   5 H  s         
+    51     -0.806369  12 H  s                23     -0.687764   5 H  s         
+    31      0.688776   6 C  px               37     -0.672487   8 H  s         
+    35     -0.609975   7 H  s                27     -0.421154   6 C  px        
+    30      0.390709   6 C  s                 6     -0.383795   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.147648D+00
+              MO Center= -6.6D-01,  3.6D-01, -3.9D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.868240  12 H  s                47      0.802943  10 C  py        
+     8      0.793018   1 C  py               24      0.739307   5 H  s         
+    46      0.624339  10 C  px               45      0.589146  10 C  s         
+     6     -0.536842   1 C  s                50     -0.531480  11 H  s         
+    21     -0.506345   4 H  s                49      0.504410  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167715D+00
+              MO Center=  1.9D-01, -1.8D-01,  1.7D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.737287   2 C  px               30     -1.660435   6 C  s         
+    31      1.381557   6 C  px               17     -1.362183   2 C  py        
+    18      1.292731   2 C  pz               15      0.715316   2 C  s         
+    35     -0.706070   7 H  s                37     -0.702629   8 H  s         
+     6      0.692832   1 C  s                45      0.692239  10 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.424582D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.296131   6 C  s                26     -1.250573   6 C  s         
+    11     -0.929791   2 C  s                15      0.902322   2 C  s         
+    16     -0.813389   2 C  px               37     -0.618981   8 H  s         
+    35     -0.592742   7 H  s                41     -0.544106  10 C  s         
+     2     -0.539002   1 C  s                45      0.533495  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.508905D+00
+              MO Center=  6.3D-01, -4.2D-01,  3.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.079564   2 C  py               32     -2.218288   6 C  py        
+    16      2.196766   2 C  px               45     -1.456653  10 C  s         
+    31     -1.384581   6 C  px                6      1.328545   1 C  s         
+    18     -1.333960   2 C  pz               33      0.989256   6 C  pz        
+     7      0.849769   1 C  px               35     -0.776602   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742863D+00
+              MO Center=  4.6D-01, -2.5D-01,  1.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.711495   6 C  s                 6     -1.990420   1 C  s         
+    45     -1.838061  10 C  s                15     -1.778110   2 C  s         
+    16     -1.765479   2 C  px               26     -1.306292   6 C  s         
+    41      0.968123  10 C  s                 2      0.925165   1 C  s         
+    31     -0.883579   6 C  px               11      0.713092   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.910331D+00
+              MO Center=  5.0D-02, -6.5D-02,  2.6D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.938388   2 C  s                45     -2.773826  10 C  s         
+     6     -2.587765   1 C  s                30     -2.181037   6 C  s         
+    11     -1.626887   2 C  s                41      0.982646  10 C  s         
+     2      0.919074   1 C  s                 7     -0.595817   1 C  px        
+    31      0.562733   6 C  px               52      0.496131  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034167D+00
+              MO Center= -5.5D-01,  1.3D-01, -2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.119276   1 C  s                45     -3.935483  10 C  s         
+    17      2.166162   2 C  py               16      1.607215   2 C  px        
+     2     -1.523867   1 C  s                41      1.462303  10 C  s         
+    18     -0.939268   2 C  pz               32     -0.859111   6 C  py        
+     7      0.758478   1 C  px               47      0.698395  10 C  py        
 
 
  center of mass
  --------------
- x =  -0.00853772 y =   0.06499227 z =   0.09911383
+ x =   0.16051952 y =  -0.23389829 z =   0.09578749
 
  moments of inertia (a.u.)
  ------------------
-         196.728111247814         -10.633374664869           7.111234953817
-         -10.633374664869         212.644726856617          18.591232203680
-           7.111234953817          18.591232203680         382.356791921425
+         214.723130615254         -22.128881112651         -23.272234150462
+         -22.128881112651         251.463367395580          78.536343704794
+         -23.272234150462          78.536343704794         341.847245066096
 
      Multipole analysis of the density
      ---------------------------------
@@ -92314,19 +160790,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.255797      0.277910      0.277910     -0.811617
-     1   0 1 0     -0.230205     -0.776457     -0.776457      1.322709
-     1   0 0 1     -0.038994     -1.399904     -1.399904      2.760815
+     1   1 0 0     -0.156480     -2.079372     -2.079372      4.002264
+     1   0 1 0      0.055190      3.508635      3.508635     -6.962080
+     1   0 0 1     -0.122865     -1.198725     -1.198725      2.274586
 
-     2   2 0 0    -19.299198    -74.240486    -74.240486    129.181774
-     2   1 1 0      0.749000     -3.641069     -3.641069      8.031137
-     2   1 0 1      0.205365      2.319017      2.319017     -4.432669
-     2   0 2 0    -20.407682    -68.736256    -68.736256    117.064830
-     2   0 1 1     -0.686400      5.586386      5.586386    -11.859171
-     2   0 0 2    -21.110414    -16.897196    -16.897196     12.683978
+     2   2 0 0    -19.091087    -71.255342    -71.255342    123.419598
+     2   1 1 0      0.247529     -6.810648     -6.810648     13.868825
+     2   1 0 1      0.139420     -7.053433     -7.053433     14.246286
+     2   0 2 0    -19.362328    -60.829859    -60.829859    102.297390
+     2   0 1 1     -0.788457     24.642409     24.642409    -50.073275
+     2   0 0 2    -20.451006    -31.832638    -31.832638     43.214270
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -92347,27 +160884,27 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.437920  -1.304242   0.293280    0.001559  -0.003913  -0.003486
-   2 C       0.021840   0.215962   0.265368    0.012570  -0.020269  -0.008723
-   3 H      -2.990321  -1.924926  -1.616501   -0.003506  -0.002394  -0.003079
-   4 H      -3.935664  -0.100311   1.033496    0.004103   0.001108  -0.001376
-   5 H      -2.260991  -3.006468   1.462080   -0.000283  -0.003067  -0.001246
-   6 C       2.372321  -1.281837   0.117294    0.004835  -0.005852   0.023735
-   7 H       2.389192  -3.128814   1.101466    0.003914  -0.005877   0.022617
-   8 H       4.117198  -0.205088   0.301944    0.002770   0.000419  -0.000853
-   9 H       1.121683  -0.179853  -2.037969   -0.043656   0.056801  -0.009833
-  10 C       0.100759   2.758250  -0.209936    0.006509  -0.006257  -0.026043
-  11 H      -1.550412   3.898549   0.063452    0.006093  -0.006302   0.008524
-  12 H       1.955700   3.640821  -0.343193    0.005092  -0.004396  -0.000238
+   1 C      -2.255992  -1.553126   0.368490   -0.000103   0.000452   0.000372
+   2 C       0.311947  -0.297856   0.233149   -0.000825   0.000122   0.001116
+   3 H      -2.875393  -2.032373  -1.552380    0.001419   0.001050   0.000402
+   4 H      -3.677269  -0.266016   1.160367   -0.000729  -0.000037  -0.000871
+   5 H      -2.210268  -3.282249   1.497737   -0.000119   0.000250  -0.000387
+   6 C       2.413809  -1.315713   1.186504   -0.000751   0.000131   0.001005
+   7 H       2.441284  -3.124328   2.158941    0.001993  -0.001343  -0.000540
+   8 H       4.226308  -0.383601   0.947230   -0.000504   0.000105  -0.001358
+   9 H      -0.079976   1.733978  -3.256430    0.000400  -0.000820   0.000876
+  10 C       0.364357   2.142617  -1.271146   -0.000315  -0.000344   0.000580
+  11 H      -1.049444   3.497249  -0.591161    0.000533   0.000638  -0.001282
+  12 H       2.222299   3.039730  -1.191703   -0.000999  -0.000204   0.000088
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
-string: finished bead   5 energy=       -156.232645
+ string: finished bead   5 energy=       -156.372653
  string: running bead                     6
 
                                  NWChem DFT Module
@@ -92377,6 +160914,16 @@ string: finished bead   5 energy=       -156.232645
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -92393,9 +160940,9 @@ string: finished bead   5 energy=       -156.232645
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -92424,7 +160971,7 @@ string: finished bead   5 energy=       -156.232645
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -92436,314 +160983,573 @@ string: finished bead   5 energy=       -156.232645
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    660.1
-   Time prior to 1st pass:    660.1
+   Time after variat. SCF:    109.0
+   Time prior to 1st pass:    109.0
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214733
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.941D+05 #integrals = 8.820D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1145156
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2301001163 -2.76D+02  8.57D-04  6.85D-04   661.1
- d= 0,ls=0.0,diis     2   -156.2302743110 -1.74D-04  2.53D-04  3.09D-05   661.3
- d= 0,ls=0.0,diis     3   -156.2302697067  4.60D-06  1.67D-04  7.29D-05   661.6
- d= 0,ls=0.0,diis     4   -156.2302793975 -9.69D-06  4.37D-05  5.09D-06   661.9
- d= 0,ls=0.0,diis     5   -156.2302801168 -7.19D-07  1.35D-05  3.35D-07   662.2
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2302801639 -4.71D-08  3.04D-06  1.58D-08   662.5
- d= 0,ls=0.0,diis     7   -156.2302801663 -2.44D-09  8.95D-07  7.01D-10   662.8
+ d= 0,ls=0.0,diis     1   -156.3728338841 -2.76D+02  1.63D-04  7.27D-05   109.0
+ d= 0,ls=0.0,diis     2   -156.3728445000 -1.06D-05  8.25D-05  9.72D-06   109.0
+ d= 0,ls=0.0,diis     3   -156.3728451656 -6.66D-07  3.77D-05  4.62D-06   109.1
+ d= 0,ls=0.0,diis     4   -156.3728457747 -6.09D-07  3.01D-06  1.70D-08   109.1
 
 
-         Total DFT energy =     -156.230280166340
-      One electron energy =     -446.050493592626
-           Coulomb energy =      194.175093464637
-    Exchange-Corr. energy =      -24.524316109909
- Nuclear repulsion energy =      120.169436071558
+         Total DFT energy =     -156.372845774680
+      One electron energy =     -444.631253553884
+           Coulomb energy =      193.581382570355
+    Exchange-Corr. energy =      -24.590144614227
+ Nuclear repulsion energy =      119.267169823075
 
- Numeric. integr. density =       31.999977628512
+ Numeric. integr. density =       31.999993546976
 
-     Total iterative time =      2.7s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009167D+01
-              MO Center=  1.3D+00, -6.8D-01,  2.1D-01, r^2= 2.9D-02
+ Vector    1  Occ=2.000000D+00  E=-1.013012D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.2D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985557   6 C  s         
+    10      0.985532   2 C  s                11      0.109955   2 C  s         
+    15     -0.094808   2 C  s                30      0.032904   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.429145D-01
-              MO Center=  1.1D-01,  9.2D-02, -5.2D-02, r^2= 1.5D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011290D+01
+              MO Center= -9.5D-01, -4.8D-01,  3.9D-02, r^2= 9.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.451897   2 C  s                45      0.186464  10 C  s         
-    10     -0.173623   2 C  s                 6      0.167552   1 C  s         
-    11      0.163780   2 C  s         
+     1      0.894749   1 C  s                40     -0.415444  10 C  s         
+     2      0.103093   1 C  s                 6     -0.089258   1 C  s         
+    41     -0.049462  10 C  s                45      0.046937  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.031512D-01
-              MO Center= -8.4D-01, -4.1D-01,  9.9D-02, r^2= 2.2D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011223D+01
+              MO Center= -5.2D-02,  7.9D-01, -5.2D-01, r^2= 9.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.574484   1 C  s                45     -0.201167  10 C  s         
-     1     -0.188799   1 C  s                 2      0.179044   1 C  s         
+    40      0.894225  10 C  s                 1      0.414359   1 C  s         
+    41      0.101047  10 C  s                45     -0.081892  10 C  s         
+     2      0.045239   1 C  s                 6     -0.032807   1 C  s         
+    10      0.025672   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.661327D-01
-              MO Center=  5.6D-01,  1.9D-01,  8.7D-02, r^2= 2.4D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010187D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.413159   6 C  s                45     -0.401687  10 C  s         
-    13     -0.175321   2 C  py               26      0.162468   6 C  s         
-    25     -0.158407   6 C  s         
+    25      0.985072   6 C  s                26      0.106412   6 C  s         
+    30     -0.080812   6 C  s                15      0.025098   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.313722D-01
-              MO Center=  3.2D-01,  4.0D-01,  3.7D-02, r^2= 3.6D+00
+ Vector    5  Occ=2.000000D+00  E=-8.029987D-01
+              MO Center=  1.1D-01, -1.3D-01,  5.8D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.457105   2 C  s                45     -0.332364  10 C  s         
-    30     -0.299749   6 C  s                43     -0.183980  10 C  py        
-     6     -0.162316   1 C  s         
+    15      0.333226   2 C  s                 6      0.241074   1 C  s         
+    45      0.238916  10 C  s                30      0.197998   6 C  s         
+    11      0.171573   2 C  s                10     -0.161959   2 C  s         
+    26      0.112982   6 C  s                25     -0.102331   6 C  s         
+     1     -0.099852   1 C  s                40     -0.100089  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.760926D-01
-              MO Center= -2.0D-01, -2.4D-02, -2.0D-02, r^2= 3.0D+00
+ Vector    6  Occ=2.000000D+00  E=-6.902117D-01
+              MO Center= -5.0D-01,  4.0D-02, -1.8D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.188134   1 C  px               15      0.172284   2 C  s         
+     6      0.483512   1 C  s                45     -0.438094  10 C  s         
+     1     -0.158493   1 C  s                 2      0.149901   1 C  s         
+    40      0.143457  10 C  s                41     -0.135333  10 C  s         
+    13     -0.102919   2 C  py               23      0.096354   5 H  s         
+    12     -0.090370   2 C  px               19      0.089799   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.489906D-01
-              MO Center=  5.7D-02, -5.8D-02,  1.6D-01, r^2= 3.6D+00
+ Vector    7  Occ=2.000000D+00  E=-6.787198D-01
+              MO Center=  4.5D-01, -1.8D-01,  1.5D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.221018   1 C  py               27      0.199036   6 C  px        
-    30      0.188407   6 C  s                42     -0.167351  10 C  px        
-     8      0.156504   1 C  py               12     -0.151550   2 C  px        
+    30      0.416151   6 C  s                45     -0.327740  10 C  s         
+     6     -0.252483   1 C  s                26      0.172670   6 C  s         
+    25     -0.163744   6 C  s                12      0.156325   2 C  px        
+    40      0.106973  10 C  s                41     -0.102634  10 C  s         
+    34      0.095207   7 H  s                36      0.093942   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.313021D-01
-              MO Center= -5.3D-01, -3.8D-01,  6.5D-02, r^2= 2.9D+00
+ Vector    8  Occ=2.000000D+00  E=-5.208238D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.258063   1 C  pz                9      0.204560   1 C  pz        
-    28      0.180532   6 C  py               19     -0.154894   3 H  s         
+    15      0.463654   2 C  s                30     -0.283013   6 C  s         
+     6     -0.188631   1 C  s                45     -0.183930  10 C  s         
+    27     -0.178299   6 C  px                3      0.140556   1 C  px        
+    43     -0.139737  10 C  py               11      0.138733   2 C  s         
+    10     -0.134458   2 C  s                34     -0.127998   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.844359D-01
-              MO Center= -2.9D-01, -4.3D-01,  1.2D-01, r^2= 3.2D+00
+ Vector    9  Occ=2.000000D+00  E=-4.513219D-01
+              MO Center=  4.4D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.196263   1 C  pz               23      0.174717   5 H  s         
-    28     -0.174887   6 C  py               27      0.172580   6 C  px        
-    24      0.171116   5 H  s                 9      0.159567   1 C  pz        
-    12     -0.159910   2 C  px               43     -0.157500  10 C  py        
+    28      0.220254   6 C  py                3     -0.175247   1 C  px        
+    13      0.156213   2 C  py               34     -0.149426   7 H  s         
+    32      0.142246   6 C  py               36      0.136770   8 H  s         
+    27      0.129885   6 C  px               12      0.127310   2 C  px        
+    42      0.127191  10 C  px               35     -0.120281   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.760288D-01
-              MO Center=  1.3D-01,  5.7D-02,  1.6D-01, r^2= 4.1D+00
+ Vector   10  Occ=2.000000D+00  E=-4.439628D-01
+              MO Center=  1.4D-01, -2.0D-01,  1.2D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.225696  10 C  px               28     -0.204376   6 C  py        
-     4      0.193192   1 C  py               46      0.168956  10 C  px        
-     8      0.153427   1 C  py               32     -0.152856   6 C  py        
-    36     -0.152891   8 H  s         
+     4      0.198154   1 C  py               27      0.191962   6 C  px        
+    12     -0.182617   2 C  px               42     -0.180684  10 C  px        
+    23     -0.155650   5 H  s                51     -0.145174  12 H  s         
+     8      0.142006   1 C  py               46     -0.132842  10 C  px        
+    30      0.124208   6 C  s                43     -0.121864  10 C  py        
 
- Vector   14  Occ=2.000000D+00  E=-3.596576D-01
-              MO Center= -4.2D-02,  2.7D-01,  5.1D-02, r^2= 3.4D+00
+ Vector   11  Occ=2.000000D+00  E=-4.299593D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.1D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.229040   2 C  px                3      0.222436   1 C  px        
-    42      0.204491  10 C  px                7      0.177258   1 C  px        
-    27      0.174200   6 C  px               52      0.165424  12 H  s         
-    46      0.162032  10 C  px               51      0.151294  12 H  s         
+     5      0.210163   1 C  pz               44      0.209118  10 C  pz        
+     9      0.154311   1 C  pz               48      0.154598  10 C  pz        
+    38     -0.142098   9 H  s                19     -0.140985   3 H  s         
+    14      0.133857   2 C  pz               21      0.133729   4 H  s         
+     4      0.131317   1 C  py               20     -0.130621   3 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.390057D-01
-              MO Center= -8.1D-03,  1.4D-01, -7.0D-02, r^2= 2.8D+00
+ Vector   12  Occ=2.000000D+00  E=-3.840080D-01
+              MO Center= -7.2D-01,  2.4D-01, -4.1D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.256251   2 C  py               43     -0.201353  10 C  py        
-    17      0.192147   2 C  py               39     -0.191922   9 H  s         
-    44      0.172258  10 C  pz               29      0.150312   6 C  pz        
+     5      0.240965   1 C  pz               44     -0.232848  10 C  pz        
+     9      0.192763   1 C  pz               48     -0.185589  10 C  pz        
+    38      0.171787   9 H  s                19     -0.166821   3 H  s         
+    39      0.156495   9 H  s                21      0.154906   4 H  s         
+    20     -0.151289   3 H  s                43     -0.151152  10 C  py        
 
- Vector   16  Occ=2.000000D+00  E=-1.750290D-01
-              MO Center=  6.4D-01,  2.3D-01, -1.2D-01, r^2= 2.6D+00
+ Vector   13  Occ=2.000000D+00  E=-3.692808D-01
+              MO Center=  6.6D-02, -5.1D-02,  4.2D-02, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.418788   6 C  pz               48     -0.398008  10 C  pz        
-    29      0.326289   6 C  pz               44     -0.309334  10 C  pz        
-    18      0.212898   2 C  pz               45      0.172744  10 C  s         
-    39      0.170089   9 H  s                14      0.154934   2 C  pz        
+    42      0.249732  10 C  px               46      0.196649  10 C  px        
+     4      0.195629   1 C  py               51      0.176224  12 H  s         
+    23     -0.170228   5 H  s                52      0.165971  12 H  s         
+    24     -0.161067   5 H  s                28     -0.155457   6 C  py        
+     8      0.153877   1 C  py                5     -0.123996   1 C  pz        
 
- Vector   17  Occ=0.000000D+00  E= 1.779145D-02
-              MO Center=  4.5D-01,  1.8D-01, -1.4D-01, r^2= 3.0D+00
+ Vector   14  Occ=2.000000D+00  E=-3.653972D-01
+              MO Center= -9.7D-02, -3.4D-02, -1.7D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.544112  10 C  s                33     -0.519461   6 C  pz        
-    18      0.478145   2 C  pz               48     -0.436269  10 C  pz        
-    30      0.315713   6 C  s                39     -0.316637   9 H  s         
-    29     -0.293558   6 C  pz               14      0.277801   2 C  pz        
-    44     -0.247953  10 C  pz               50     -0.234258  11 H  s         
+    12      0.229961   2 C  px               27     -0.209496   6 C  px        
+     3     -0.204295   1 C  px               42     -0.176446  10 C  px        
+     7     -0.157379   1 C  px               46     -0.151323  10 C  px        
+    16      0.144529   2 C  px               50      0.119133  11 H  s         
+    31     -0.115555   6 C  px               22      0.114798   4 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 3.761236D-02
-              MO Center=  8.8D-02,  1.7D-01, -7.2D-01, r^2= 2.6D+00
+ Vector   15  Occ=2.000000D+00  E=-3.340002D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.198348   9 H  s                18      0.619849   2 C  pz        
-    20      0.502122   3 H  s                45     -0.425045  10 C  s         
-     6     -0.337088   1 C  s                15     -0.331031   2 C  s         
-    14      0.285304   2 C  pz               48      0.278030  10 C  pz        
-    38      0.208942   9 H  s                 9      0.190632   1 C  pz        
+    13      0.227300   2 C  py               43     -0.215889  10 C  py        
+     3     -0.202142   1 C  px               47     -0.168582  10 C  py        
+    12      0.156874   2 C  px               17      0.156445   2 C  py        
+     7     -0.155015   1 C  px                4     -0.153717   1 C  py        
+    37     -0.154360   8 H  s                35      0.153443   7 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.280179D-01
-              MO Center= -3.2D-01, -1.2D-01,  2.8D-01, r^2= 6.0D+00
+ Vector   16  Occ=2.000000D+00  E=-2.414763D-01
+              MO Center=  5.9D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.361571   1 C  s                22     -0.848706   4 H  s         
-    24     -0.851239   5 H  s                37     -0.658349   8 H  s         
-    52     -0.647614  12 H  s                30      0.603354   6 C  s         
-    45      0.539638  10 C  s                47      0.534822  10 C  py        
-    35     -0.487279   7 H  s                50     -0.483821  11 H  s         
+    33      0.330205   6 C  pz               29      0.304158   6 C  pz        
+    18      0.269459   2 C  pz               14      0.262638   2 C  pz        
+    32      0.180027   6 C  py               28      0.167216   6 C  py        
+    13      0.156148   2 C  py               17      0.153100   2 C  py        
+    39      0.128469   9 H  s                20      0.127803   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.602156D-01
-              MO Center= -6.1D-01,  5.6D-01,  1.5D-01, r^2= 5.1D+00
+ Vector   17  Occ=0.000000D+00  E= 3.528420D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.075910  11 H  s                46      0.852590  10 C  px        
-    22      0.802112   4 H  s                52     -0.786600  12 H  s         
-    24     -0.735776   5 H  s                 7      0.694537   1 C  px        
-     6      0.543931   1 C  s                 8     -0.470884   1 C  py        
-    15     -0.393282   2 C  s                37     -0.297998   8 H  s         
+    33     -0.554441   6 C  pz               18      0.520059   2 C  pz        
+    14      0.319930   2 C  pz               17      0.312687   2 C  py        
+    32     -0.306041   6 C  py               29     -0.295647   6 C  pz        
+    39      0.291837   9 H  s                20      0.286318   3 H  s         
+    22     -0.237503   4 H  s                50     -0.225422  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.640857D-01
-              MO Center= -1.7D-01, -6.1D-01,  3.9D-01, r^2= 5.1D+00
+ Vector   18  Occ=0.000000D+00  E= 1.200371D-01
+              MO Center= -2.0D-01,  4.3D-02, -1.2D-01, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.920407   7 H  s                 8      0.900717   1 C  py        
-    24      0.888095   5 H  s                22     -0.834562   4 H  s         
-    37     -0.758229   8 H  s                32      0.681135   6 C  py        
-     6      0.495749   1 C  s                15     -0.355502   2 C  s         
-    45     -0.356232  10 C  s                50      0.330641  11 H  s         
+     6      1.250222   1 C  s                45      1.228375  10 C  s         
+    52     -0.695021  12 H  s                24     -0.672532   5 H  s         
+    30      0.657283   6 C  s                22     -0.646939   4 H  s         
+    50     -0.634388  11 H  s                20     -0.626956   3 H  s         
+    39     -0.612246   9 H  s                37     -0.545100   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.763438D-01
-              MO Center= -3.3D-01, -1.4D-01, -1.6D-01, r^2= 6.3D+00
+ Vector   19  Occ=0.000000D+00  E= 1.583533D-01
+              MO Center= -1.2D-01,  2.3D-01, -1.7D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.669194   1 C  s                20     -1.142406   3 H  s         
-    37      0.779971   8 H  s                45     -0.763479  10 C  s         
-    30     -0.721003   6 C  s                52      0.716286  12 H  s         
-    22     -0.670089   4 H  s                24     -0.549063   5 H  s         
-    31     -0.440639   6 C  px               50      0.434717  11 H  s         
+    52     -0.848702  12 H  s                46      0.815414  10 C  px        
+    24     -0.721481   5 H  s                50      0.705850  11 H  s         
+    22      0.657699   4 H  s                39      0.656391   9 H  s         
+    37     -0.584186   8 H  s                20      0.566824   3 H  s         
+     8     -0.487360   1 C  py               31      0.450436   6 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 1.986402D-01
-              MO Center=  3.6D-01,  7.4D-01,  4.9D-02, r^2= 5.8D+00
+ Vector   20  Occ=0.000000D+00  E= 1.664193D-01
+              MO Center=  4.7D-01, -5.8D-01,  4.0D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.725078  10 C  s                30     -1.074096   6 C  s         
-    52     -1.023921  12 H  s                50     -0.955585  11 H  s         
-    35      0.741112   7 H  s                37      0.693909   8 H  s         
-    15     -0.617883   2 C  s                20     -0.532043   3 H  s         
-     9     -0.486902   1 C  pz               17     -0.414518   2 C  py        
+    35      1.047336   7 H  s                37     -0.853467   8 H  s         
+    32      0.673038   6 C  py               24      0.600584   5 H  s         
+     6      0.563453   1 C  s                45     -0.561673  10 C  s         
+     8      0.542061   1 C  py               22     -0.446964   4 H  s         
+    20     -0.433615   3 H  s                50      0.375842  11 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.055290D-01
-              MO Center= -4.3D-01, -8.7D-01, -1.7D-02, r^2= 5.0D+00
+ Vector   21  Occ=0.000000D+00  E= 1.836606D-01
+              MO Center= -6.0D-01,  5.9D-02, -2.8D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.318074   6 C  s                20     -1.220840   3 H  s         
-     9     -1.119342   1 C  pz               35     -0.820040   7 H  s         
-    24      0.803618   5 H  s                22      0.641640   4 H  s         
-    37     -0.605025   8 H  s                15     -0.574699   2 C  s         
-    39      0.431325   9 H  s                18      0.418295   2 C  pz        
+     6      1.686196   1 C  s                45     -1.570098  10 C  s         
+    24     -0.901717   5 H  s                20     -0.790047   3 H  s         
+    39      0.782026   9 H  s                52      0.750757  12 H  s         
+    50      0.709339  11 H  s                22     -0.702759   4 H  s         
+    37      0.299119   8 H  s                 7     -0.295209   1 C  px        
 
- Vector   25  Occ=0.000000D+00  E= 2.391032D-01
-              MO Center= -2.2D-01, -2.1D-01,  2.0D-01, r^2= 4.3D+00
+ Vector   22  Occ=0.000000D+00  E= 1.915879D-01
+              MO Center=  6.3D-01, -3.7D-01,  9.6D-02, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.501643   2 C  s                 6     -0.966967   1 C  s         
-    35      0.865802   7 H  s                47      0.851633  10 C  py        
-    45     -0.802877  10 C  s                 8     -0.798741   1 C  py        
-    30     -0.743036   6 C  s                 7     -0.648256   1 C  px        
-    31      0.601877   6 C  px               22      0.552897   4 H  s         
+    30      1.513849   6 C  s                35     -0.916553   7 H  s         
+    37     -0.907696   8 H  s                45     -0.829865  10 C  s         
+    39      0.700699   9 H  s                52      0.624308  12 H  s         
+    24      0.578113   5 H  s                 6     -0.543319   1 C  s         
+    20      0.492592   3 H  s                22     -0.470902   4 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.436998D-01
-              MO Center=  2.0D-02,  3.1D-01,  2.0D-01, r^2= 5.9D+00
+ Vector   23  Occ=0.000000D+00  E= 1.993880D-01
+              MO Center= -4.4D-01, -1.3D-01,  3.3D-02, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.171714   2 C  s                46      1.024001  10 C  px        
-    50      1.008115  11 H  s                52     -1.006214  12 H  s         
-     7     -0.851805   1 C  px               24      0.781849   5 H  s         
-    37      0.712791   8 H  s                35     -0.700559   7 H  s         
-     6     -0.663246   1 C  s                32     -0.655893   6 C  py        
+    30      1.021174   6 C  s                20     -0.914250   3 H  s         
+    22      0.887227   4 H  s                 9     -0.870827   1 C  pz        
+    50      0.741343  11 H  s                35     -0.647777   7 H  s         
+    48     -0.607319  10 C  pz               39     -0.581217   9 H  s         
+    37     -0.512111   8 H  s                45     -0.473117  10 C  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.435473D-01
-              MO Center=  3.0D-01,  2.2D-01,  6.2D-02, r^2= 4.5D+00
+ Vector   24  Occ=0.000000D+00  E= 2.045228D-01
+              MO Center= -7.8D-01,  5.1D-01, -5.4D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.722028   2 C  py               16      1.514252   2 C  px        
-    47      1.469092  10 C  py               32     -1.424012   6 C  py        
-    45     -1.335159  10 C  s                 7      1.133264   1 C  px        
-    15      1.082757   2 C  s                37      1.021369   8 H  s         
-    35     -0.994073   7 H  s                 6      0.929621   1 C  s         
+    50     -1.083369  11 H  s                39      1.053421   9 H  s         
+    20     -0.913247   3 H  s                22      0.882873   4 H  s         
+    48      0.831451  10 C  pz                9     -0.717119   1 C  pz        
+    47      0.569759  10 C  py                8     -0.417911   1 C  py        
+    44      0.213531  10 C  pz               46     -0.201752  10 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 3.949926D-01
-              MO Center=  8.5D-01, -3.2D-01,  1.6D-01, r^2= 3.6D+00
+ Vector   25  Occ=0.000000D+00  E= 2.351792D-01
+              MO Center=  2.6D-01, -6.4D-02,  1.0D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.415020   6 C  s                16      2.252184   2 C  px        
-    31      2.190198   6 C  px               17     -1.737664   2 C  py        
-    15      1.544267   2 C  s                32     -0.986076   6 C  py        
-    47     -0.844282  10 C  py                8      0.826304   1 C  py        
-    46     -0.796512  10 C  px               52      0.738592  12 H  s         
+    52     -1.091188  12 H  s                24      1.010763   5 H  s         
+    46      0.878238  10 C  px               37      0.770200   8 H  s         
+    35     -0.693812   7 H  s                 8      0.625398   1 C  py        
+    22     -0.580518   4 H  s                50      0.524515  11 H  s         
+     7     -0.485287   1 C  px               32     -0.472789   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.452491D-01
-              MO Center= -4.5D-01,  7.3D-02, -4.9D-02, r^2= 3.5D+00
+ Vector   26  Occ=0.000000D+00  E= 2.493946D-01
+              MO Center= -2.5D-01, -4.8D-03, -1.0D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.622802   1 C  py               46     -0.519150  10 C  px        
-     4     -0.482530   1 C  py               31      0.410041   6 C  px        
-    42      0.399159  10 C  px               27     -0.375581   6 C  px        
-    23      0.370661   5 H  s                 9     -0.343285   1 C  pz        
-    39      0.289802   9 H  s                49     -0.267442  11 H  s         
+    15      2.847152   2 C  s                 6     -1.146384   1 C  s         
+    45     -1.037301  10 C  s                 7     -0.943914   1 C  px        
+    47      0.913135  10 C  py               30     -0.685896   6 C  s         
+    16     -0.605831   2 C  px                8     -0.572438   1 C  py        
+    48     -0.511294  10 C  pz               18     -0.330629   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.449565D-01
+              MO Center=  2.6D-01, -1.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.799375   2 C  py                7      1.299972   1 C  px        
+    16      1.265541   2 C  px               32     -1.147472   6 C  py        
+     6      1.120677   1 C  s                37      1.119536   8 H  s         
+    47      1.113295  10 C  py               45     -1.106782  10 C  s         
+    35     -1.082694   7 H  s                18     -0.798957   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.352438D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.862085   6 C  s                16     -2.582100   2 C  px        
+    31     -2.392985   6 C  px               15     -2.322022   2 C  s         
+    18     -1.208173   2 C  pz               17      1.197367   2 C  py        
+    32      1.179665   6 C  py               33     -1.096305   6 C  pz        
+     8     -0.853029   1 C  py               46      0.812383  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.491048D-01
+              MO Center= -3.7D-01,  7.9D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.612991  10 C  px                8      0.566329   1 C  py        
+    42      0.465464  10 C  px                4     -0.443132   1 C  py        
+     9     -0.373634   1 C  pz               23      0.369731   5 H  s         
+    51      0.355594  12 H  s                27     -0.310633   6 C  px        
+     5      0.272172   1 C  pz               47     -0.270752  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.913771D-01
+              MO Center= -1.6D-01, -3.2D-01,  8.8D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.978938   1 C  px                3     -0.632597   1 C  px        
+    32     -0.610790   6 C  py               47      0.524170  10 C  py        
+    46     -0.438361  10 C  px               16      0.432593   2 C  px        
+    31     -0.407637   6 C  px               48     -0.384792  10 C  pz        
+    43     -0.347848  10 C  py               34     -0.313226   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.009937D-01
+              MO Center=  3.1D-01, -2.0D-01,  9.5D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.610517  10 C  py               29     -0.577873   6 C  pz        
+     9      0.553136   1 C  pz               33      0.483774   6 C  pz        
+    14     -0.424643   2 C  pz               16     -0.354179   2 C  px        
+    43     -0.347759  10 C  py                7     -0.312326   1 C  px        
+    48      0.296037  10 C  pz               13     -0.283295   2 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.110718D-01
+              MO Center=  7.8D-02,  2.0D-01, -7.2D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.789208  10 C  py               16      0.768323   2 C  px        
+    15     -0.695737   2 C  s                48      0.660873  10 C  pz        
+     8      0.605827   1 C  py                7      0.582056   1 C  px        
+    43      0.523467  10 C  py               18      0.463130   2 C  pz        
+    30     -0.463455   6 C  s                 3     -0.445128   1 C  px        
+
+ Vector   33  Occ=0.000000D+00  E= 7.675182D-01
+              MO Center= -3.8D-01,  8.9D-02, -1.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.877010   1 C  pz               48     -0.877803  10 C  pz        
+     8      0.547102   1 C  py               44      0.525766  10 C  pz        
+     5     -0.512133   1 C  pz               47     -0.499129  10 C  py        
+    19      0.337767   3 H  s                38     -0.338243   9 H  s         
+     4     -0.330458   1 C  py               21     -0.309363   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.119687D-01
+              MO Center=  7.1D-01, -3.9D-01,  3.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.822564   6 C  pz               29     -0.720449   6 C  pz        
+    32      0.494181   6 C  py               28     -0.436166   6 C  py        
+    18     -0.389905   2 C  pz               14      0.378065   2 C  pz        
+    17     -0.352442   2 C  py               16      0.270266   2 C  px        
+    48     -0.259781  10 C  pz               13      0.256809   2 C  py        
+
+ Vector   35  Occ=0.000000D+00  E= 8.407672D-01
+              MO Center=  1.1D-01, -1.9D-01,  1.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.036435   2 C  py               47      0.792113  10 C  py        
+    13     -0.644625   2 C  py                7      0.636851   1 C  px        
+    16      0.578161   2 C  px               48     -0.489706  10 C  pz        
+     8      0.466234   1 C  py               18     -0.447216   2 C  pz        
+    34      0.437541   7 H  s                23      0.381528   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.502815D-01
+              MO Center=  1.1D+00, -6.3D-01,  5.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.670546   8 H  s                31      0.652233   6 C  px        
+     7      0.564104   1 C  px               34     -0.539177   7 H  s         
+    12     -0.513687   2 C  px               30      0.487860   6 C  s         
+    27     -0.464454   6 C  px               46      0.347272  10 C  px        
+    16      0.328402   2 C  px               33      0.300070   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.985183D-01
+              MO Center= -8.0D-02,  9.2D-03,  1.6D-03, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.576881   2 C  px               18      1.331094   2 C  pz        
+    30     -1.325805   6 C  s                 9     -0.972444   1 C  pz        
+    46     -0.957753  10 C  px                6      0.769147   1 C  s         
+    45      0.739970  10 C  s                48     -0.632859  10 C  pz        
+     8      0.580504   1 C  py               24      0.558619   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.326993D-01
+              MO Center= -1.3D-01, -1.2D-02, -1.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.050634  10 C  pz                8      1.039446   1 C  py        
+    16      0.960623   2 C  px               17     -0.954404   2 C  py        
+     9      0.910547   1 C  pz               18     -0.824889   2 C  pz        
+    46     -0.750405  10 C  px               47      0.727764  10 C  py        
+    50     -0.674106  11 H  s                22     -0.663397   4 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.731809D-01
+              MO Center= -5.6D-01,  1.7D-01, -3.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.957850   2 C  px               30     -0.776646   6 C  s         
+    18      0.538850   2 C  pz               38      0.499479   9 H  s         
+    19      0.493336   3 H  s                21      0.484305   4 H  s         
+    49      0.483676  11 H  s                46     -0.480652  10 C  px        
+     8      0.473200   1 C  py               17     -0.471502   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.939741D-01
+              MO Center=  1.3D-01, -1.2D-01,  2.3D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.315445  10 C  px               17     -1.048137   2 C  py        
+     8      0.907663   1 C  py               16     -0.781609   2 C  px        
+    52     -0.780537  12 H  s                24      0.768646   5 H  s         
+     9     -0.740011   1 C  pz                6     -0.716651   1 C  s         
+    35      0.714247   7 H  s                37     -0.706113   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042868D+00
+              MO Center= -6.7D-01,  2.0D-01, -4.0D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.723153   3 H  s                18      0.690426   2 C  pz        
+    39      0.645995   9 H  s                50     -0.628404  11 H  s         
+    19     -0.585088   3 H  s                38     -0.572621   9 H  s         
+    22     -0.542576   4 H  s                49      0.535916  11 H  s         
+    21      0.527007   4 H  s                14     -0.384245   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.052763D+00
+              MO Center=  8.4D-01, -5.2D-01,  4.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.444954   6 C  py               35      1.297217   7 H  s         
+    37     -1.251661   8 H  s                31      0.888682   6 C  px        
+    46     -0.774448  10 C  px               28     -0.720898   6 C  py        
+    22      0.595925   4 H  s                33     -0.594383   6 C  pz        
+     8     -0.582924   1 C  py               24     -0.513820   5 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077926D+00
+              MO Center= -9.2D-01,  3.1D-01, -6.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.016908   3 H  s                39     -1.019972   9 H  s         
+    50      0.894691  11 H  s                22     -0.877324   4 H  s         
+    38      0.637858   9 H  s                19     -0.620130   3 H  s         
+     9      0.584941   1 C  pz               48     -0.550151  10 C  pz        
+    49     -0.528328  11 H  s                21      0.518127   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.087667D+00
+              MO Center= -1.6D-01, -1.9D-01,  1.2D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.820806   5 H  s                51     -0.710823  12 H  s         
+    24     -0.640982   5 H  s                32     -0.601464   6 C  py        
+    52      0.507770  12 H  s                17     -0.482355   2 C  py        
+    31     -0.468853   6 C  px               46      0.448342  10 C  px        
+    16     -0.417310   2 C  px                7     -0.407852   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110930D+00
+              MO Center=  3.9D-01, -1.2D-01,  1.2D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.940506  12 H  s                24      0.918189   5 H  s         
+    51     -0.797960  12 H  s                23     -0.706547   5 H  s         
+    31      0.688307   6 C  px               37     -0.668863   8 H  s         
+    35     -0.605134   7 H  s                27     -0.420404   6 C  px        
+    30      0.385562   6 C  s                 6     -0.369300   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.147156D+00
+              MO Center= -6.6D-01,  3.4D-01, -3.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.864545  12 H  s                 8      0.797541   1 C  py        
+    47      0.786190  10 C  py               24      0.748806   5 H  s         
+    46      0.632682  10 C  px               45      0.586943  10 C  s         
+     6     -0.540301   1 C  s                50     -0.516231  11 H  s         
+    21     -0.503141   4 H  s                49      0.499894  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167513D+00
+              MO Center=  2.1D-01, -1.9D-01,  1.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.738537   2 C  px               30     -1.658614   6 C  s         
+    31      1.385440   6 C  px               17     -1.354763   2 C  py        
+    18      1.307977   2 C  pz               15      0.715268   2 C  s         
+    35     -0.711995   7 H  s                37     -0.710012   8 H  s         
+     6      0.692250   1 C  s                45      0.691446  10 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.424151D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.294316   6 C  s                26     -1.249481   6 C  s         
+    11     -0.930527   2 C  s                15      0.903380   2 C  s         
+    16     -0.811217   2 C  px               37     -0.616577   8 H  s         
+    35     -0.593864   7 H  s                41     -0.543900  10 C  s         
+     2     -0.539469   1 C  s                45      0.529265  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.510224D+00
+              MO Center=  6.3D-01, -4.2D-01,  3.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.083243   2 C  py               32     -2.211113   6 C  py        
+    16      2.193487   2 C  px               45     -1.440084  10 C  s         
+    31     -1.400360   6 C  px                6      1.334115   1 C  s         
+    18     -1.340273   2 C  pz               33      0.986759   6 C  pz        
+     7      0.856446   1 C  px               35     -0.770584   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742302D+00
+              MO Center=  4.6D-01, -2.6D-01,  1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.716874   6 C  s                 6     -1.974691   1 C  s         
+    45     -1.848259  10 C  s                15     -1.781431   2 C  s         
+    16     -1.748139   2 C  px               26     -1.308354   6 C  s         
+    41      0.964865  10 C  s                 2      0.925659   1 C  s         
+    31     -0.895184   6 C  px               11      0.714481   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.911049D+00
+              MO Center=  4.7D-02, -7.3D-02,  2.3D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.938897   2 C  s                45     -2.757974  10 C  s         
+     6     -2.607682   1 C  s                30     -2.181641   6 C  s         
+    11     -1.625445   2 C  s                41      0.977631  10 C  s         
+     2      0.928128   1 C  s                 7     -0.599094   1 C  px        
+    31      0.566411   6 C  px               52      0.499138  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034903D+00
+              MO Center= -5.4D-01,  1.4D-01, -2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.113035   1 C  s                45     -3.959487  10 C  s         
+    17      2.184709   2 C  py               16      1.610081   2 C  px        
+     2     -1.518220   1 C  s                41      1.466918  10 C  s         
+    18     -0.949991   2 C  pz               32     -0.866500   6 C  py        
+     7      0.760056   1 C  px               47      0.703038  10 C  py        
 
 
  center of mass
  --------------
- x =   0.01973037 y =   0.01658748 z =   0.10658691
+ x =   0.16145452 y =  -0.23576688 z =   0.09144189
 
  moments of inertia (a.u.)
  ------------------
-         196.867409781905         -11.812984930864          -1.658806548715
-         -11.812984930864         217.334838579317          33.521215232030
-          -1.658806548715          33.521215232030         378.115690198358
+         215.124905394371         -22.213808793040         -23.457830592650
+         -22.213808793040         251.406698012822          78.703869263275
+         -23.457830592650          78.703869263275         341.732098178677
 
      Multipole analysis of the density
      ---------------------------------
@@ -92752,19 +161558,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.328635     -0.049183     -0.049183     -0.230270
-     1   0 1 0     -0.116760     -0.226521     -0.226521      0.336282
-     1   0 0 1     -0.061200     -1.491110     -1.491110      2.921020
+     1   1 0 0     -0.157765     -2.090337     -2.090337      4.022909
+     1   0 1 0      0.059624      3.533837      3.533837     -7.008050
+     1   0 0 1     -0.114664     -1.143849     -1.143849      2.173035
 
-     2   2 0 0    -19.329809    -74.170159    -74.170159    129.010509
-     2   1 1 0      0.686016     -4.091859     -4.091859      8.869735
-     2   1 0 1     -0.406456     -0.441495     -0.441495      0.476535
-     2   0 2 0    -20.095218    -67.435406    -67.435406    114.775594
-     2   0 1 1      0.339620     10.314511     10.314511    -20.289401
-     2   0 0 2    -21.418255    -18.329321    -18.329321     15.240387
+     2   2 0 0    -19.097024    -71.166673    -71.166673    123.236322
+     2   1 1 0      0.255627     -6.833585     -6.833585     13.922798
+     2   1 0 1      0.155090     -7.107082     -7.107082     14.369254
+     2   0 2 0    -19.373583    -60.895437    -60.895437    102.417290
+     2   0 1 1     -0.794059     24.685380     24.685380    -50.164819
+     2   0 0 2    -20.434105    -31.901557    -31.901557     43.369008
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -92785,27 +161652,27 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.430761  -1.316410   0.295137   -0.002087   0.002286  -0.004183
-   2 C       0.140268   0.009575   0.289448   -0.010032   0.019071  -0.013397
-   3 H      -3.004071  -1.899853  -1.619021   -0.003225  -0.002291  -0.002846
-   4 H      -3.919030  -0.075177   1.027472   -0.002435   0.000761  -0.001907
-   5 H      -2.292553  -3.006060   1.464712    0.002941   0.002372  -0.001566
-   6 C       2.386442  -1.283026   0.400555    0.001344   0.002707  -0.027083
-   7 H       2.449688  -3.167496   1.146260   -0.002759   0.009206   0.006450
-   8 H       4.117485  -0.180504   0.238490   -0.000986   0.006405  -0.001865
-   9 H       0.689893   0.580102  -2.148686    0.025551  -0.063495   0.008266
-  10 C       0.128845   2.689142  -0.475878   -0.005245   0.011753   0.020163
-  11 H      -1.546448   3.819007   0.042403   -0.004627   0.009830   0.019183
-  12 H       1.926005   3.670578  -0.286182    0.001560   0.001395  -0.001213
+   1 C      -2.252748  -1.557463   0.365119   -0.000101   0.000375   0.000317
+   2 C       0.315455  -0.303773   0.218013   -0.000880   0.000105   0.000874
+   3 H      -2.897637  -2.019481  -1.551400    0.001256   0.000957   0.000413
+   4 H      -3.659987  -0.273510   1.186758   -0.000532   0.000010  -0.000771
+   5 H      -2.197008  -3.295512   1.480289   -0.000072   0.000241  -0.000361
+   6 C       2.413604  -1.315405   1.186664   -0.000666   0.000108   0.000935
+   7 H       2.431289  -3.117853   2.171353    0.001781  -0.001343  -0.000326
+   8 H       4.227939  -0.382646   0.961507   -0.000315   0.000172  -0.001128
+   9 H      -0.129317   1.760159  -3.255865    0.000323  -0.000504   0.000608
+  10 C       0.363119   2.142748  -1.276531   -0.000325  -0.000282   0.000398
+  11 H      -1.020922   3.505136  -0.551552    0.000513   0.000463  -0.001095
+  12 H       2.231970   3.019015  -1.227646   -0.000983  -0.000303   0.000135
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
-string: finished bead   6 energy=       -156.230280
+ string: finished bead   6 energy=       -156.372846
  string: running bead                     7
 
                                  NWChem DFT Module
@@ -92815,6 +161682,16 @@ string: finished bead   6 energy=       -156.230280
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -92831,9 +161708,9 @@ string: finished bead   6 energy=       -156.230280
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -92862,7 +161739,7 @@ string: finished bead   6 energy=       -156.230280
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -92874,313 +161751,573 @@ string: finished bead   6 energy=       -156.230280
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    663.4
-   Time prior to 1st pass:    663.4
+   Time after variat. SCF:    109.4
+   Time prior to 1st pass:    109.4
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214733
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.941D+05 #integrals = 8.844D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1145156
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3291435832 -2.77D+02  7.19D-04  7.26D-04   664.2
- d= 0,ls=0.0,diis     2   -156.3292963745 -1.53D-04  2.35D-04  5.93D-05   664.6
- d= 0,ls=0.0,diis     3   -156.3292968830 -5.08D-07  1.17D-04  6.46D-05   664.8
- d= 0,ls=0.0,diis     4   -156.3293049904 -8.11D-06  2.37D-05  1.87D-06   665.1
- d= 0,ls=0.0,diis     5   -156.3293052082 -2.18D-07  7.78D-06  2.17D-07   665.4
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3293052387 -3.05D-08  1.47D-06  3.00D-09   665.7
- d= 0,ls=0.0,diis     7   -156.3293052392 -4.69D-10  6.45D-07  3.19D-10   666.0
+ d= 0,ls=0.0,diis     1   -156.3729973900 -2.76D+02  1.51D-04  6.43D-05   109.4
+ d= 0,ls=0.0,diis     2   -156.3730065662 -9.18D-06  7.85D-05  9.03D-06   109.5
+ d= 0,ls=0.0,diis     3   -156.3730072059 -6.40D-07  3.57D-05  4.09D-06   109.5
+ d= 0,ls=0.0,diis     4   -156.3730077454 -5.40D-07  3.20D-06  1.90D-08   109.5
 
 
-         Total DFT energy =     -156.329305239192
-      One electron energy =     -446.828819278164
-           Coulomb energy =      194.670273654203
-    Exchange-Corr. energy =      -24.591883059237
- Nuclear repulsion energy =      120.421123444006
+         Total DFT energy =     -156.373007745405
+      One electron energy =     -444.629748901909
+           Coulomb energy =      193.580641298646
+    Exchange-Corr. energy =      -24.590140276927
+ Nuclear repulsion energy =      119.266240134785
 
- Numeric. integr. density =       32.000022378670
+ Numeric. integr. density =       31.999994202902
 
-     Total iterative time =      2.6s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009510D+01
-              MO Center=  1.3D+00, -6.6D-01,  3.1D-01, r^2= 2.9D-02
+ Vector    1  Occ=2.000000D+00  E=-1.013006D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.1D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985375   6 C  s         
+    10      0.985526   2 C  s                11      0.109951   2 C  s         
+    15     -0.094822   2 C  s                30      0.032950   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.192582D-01
-              MO Center=  8.5D-02,  9.5D-02,  1.3D-02, r^2= 1.7D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011289D+01
+              MO Center= -8.8D-01, -3.9D-01, -3.2D-03, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.363056   2 C  s                45      0.258825  10 C  s         
-     6      0.196000   1 C  s                30      0.164689   6 C  s         
-    10     -0.162959   2 C  s                11      0.163093   2 C  s         
+     1      0.869042   1 C  s                40     -0.466920  10 C  s         
+     2      0.100270   1 C  s                 6     -0.087178   1 C  s         
+    41     -0.055272  10 C  s                45      0.051657  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.950559D-01
-              MO Center= -7.9D-01, -2.4D-01,  5.3D-02, r^2= 2.4D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011228D+01
+              MO Center= -1.2D-01,  6.9D-01, -4.8D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.556633   1 C  s                45     -0.309376  10 C  s         
-     1     -0.182096   1 C  s                 2      0.172177   1 C  s         
+    40      0.868458  10 C  s                 1      0.465863   1 C  s         
+    41      0.097999  10 C  s                45     -0.079112  10 C  s         
+     2      0.051178   1 C  s                 6     -0.037897   1 C  s         
+    10      0.026416   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.742593D-01
-              MO Center=  5.7D-01,  9.9D-02,  6.9D-02, r^2= 2.5D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010187D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.422705   6 C  s                45     -0.399588  10 C  s         
-    26      0.170823   6 C  s                25     -0.164054   6 C  s         
+    25      0.985072   6 C  s                26      0.106413   6 C  s         
+    30     -0.080840   6 C  s                15      0.025111   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.167818D-01
-              MO Center=  3.3D-01,  4.3D-02,  1.0D-01, r^2= 3.6D+00
+ Vector    5  Occ=2.000000D+00  E=-8.029921D-01
+              MO Center=  1.1D-01, -1.4D-01,  5.7D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.479077   2 C  s                30     -0.284179   6 C  s         
-    45     -0.238604  10 C  s                 6     -0.183197   1 C  s         
-    43     -0.175224  10 C  py               27     -0.173611   6 C  px        
+    15      0.333063   2 C  s                 6      0.240844   1 C  s         
+    45      0.239057  10 C  s                30      0.198187   6 C  s         
+    11      0.171641   2 C  s                10     -0.161984   2 C  s         
+    26      0.113063   6 C  s                25     -0.102412   6 C  s         
+     1     -0.099844   1 C  s                40     -0.100017  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.639469D-01
-              MO Center= -4.2D-02,  3.3D-01, -7.5D-02, r^2= 3.1D+00
+ Vector    6  Occ=2.000000D+00  E=-6.902342D-01
+              MO Center= -4.9D-01,  5.6D-02, -1.9D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.185200  10 C  py               49      0.156438  11 H  s         
+     6      0.479785   1 C  s                45     -0.442766  10 C  s         
+     1     -0.157249   1 C  s                 2      0.148703   1 C  s         
+    40      0.145004  10 C  s                41     -0.136840  10 C  s         
+    13     -0.104402   2 C  py               23      0.095828   5 H  s         
+    51     -0.090710  12 H  s                19      0.088868   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.451554D-01
-              MO Center=  1.8D-01, -7.8D-02,  1.6D-01, r^2= 3.4D+00
+ Vector    7  Occ=2.000000D+00  E=-6.786844D-01
+              MO Center=  4.4D-01, -1.9D-01,  1.6D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.200095   1 C  py               12     -0.194176   2 C  px        
-    42     -0.193574  10 C  px               27      0.172648   6 C  px        
-    30      0.157332   6 C  s                28     -0.152844   6 C  py        
+    30      0.416446   6 C  s                45     -0.321220  10 C  s         
+     6     -0.259871   1 C  s                26      0.172828   6 C  s         
+    25     -0.163886   6 C  s                12      0.157397   2 C  px        
+    40      0.104886  10 C  s                41     -0.100687  10 C  s         
+    34      0.095219   7 H  s                36      0.094183   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.336147D-01
-              MO Center= -9.9D-02, -1.4D-01,  3.9D-02, r^2= 3.3D+00
+ Vector    8  Occ=2.000000D+00  E=-5.207884D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.203647   6 C  py               44      0.182356  10 C  pz        
-     4      0.154719   1 C  py               21      0.152424   4 H  s         
+    15      0.463678   2 C  s                30     -0.282875   6 C  s         
+     6     -0.188266   1 C  s                45     -0.184399  10 C  s         
+    27     -0.177848   6 C  px                3      0.140397   1 C  px        
+    43     -0.140003  10 C  py               11      0.138776   2 C  s         
+    10     -0.134476   2 C  s                34     -0.127655   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.930418D-01
-              MO Center= -8.7D-01, -3.4D-01, -1.4D-01, r^2= 2.8D+00
+ Vector    9  Occ=2.000000D+00  E=-4.513901D-01
+              MO Center=  4.4D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.321560   1 C  pz                9      0.256062   1 C  pz        
-    19     -0.214751   3 H  s                20     -0.203080   3 H  s         
+    28      0.218542   6 C  py                3     -0.174965   1 C  px        
+    13      0.157584   2 C  py               34     -0.148214   7 H  s         
+    32      0.141161   6 C  py               36      0.138291   8 H  s         
+    27      0.133749   6 C  px               12      0.124333   2 C  px        
+    42      0.124408  10 C  px               35     -0.119459   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.736215D-01
-              MO Center= -1.7D-01, -2.9D-01,  2.4D-01, r^2= 3.8D+00
+ Vector   10  Occ=2.000000D+00  E=-4.438917D-01
+              MO Center=  1.5D-01, -2.0D-01,  1.1D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.202701   6 C  px                4     -0.201466   1 C  py        
-     3      0.196031   1 C  px               21     -0.184949   4 H  s         
-    22     -0.181220   4 H  s                36      0.169030   8 H  s         
-    37      0.164881   8 H  s                 8     -0.162082   1 C  py        
-     7      0.152293   1 C  px        
+     4      0.197860   1 C  py               27      0.189525   6 C  px        
+    12     -0.185230   2 C  px               42     -0.183652  10 C  px        
+    23     -0.154755   5 H  s                51     -0.146309  12 H  s         
+     8      0.141699   1 C  py               46     -0.134995  10 C  px        
+    30      0.124722   6 C  s                16     -0.122288   2 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.562985D-01
-              MO Center= -6.9D-02,  6.6D-01, -3.4D-02, r^2= 3.0D+00
+ Vector   11  Occ=2.000000D+00  E=-4.299945D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.0D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.263271  10 C  px               12      0.239833   2 C  px        
-    46     -0.213497  10 C  px               52     -0.200962  12 H  s         
-     3     -0.192587   1 C  px               51     -0.190509  12 H  s         
-    50      0.156560  11 H  s                27     -0.155464   6 C  px        
-     7     -0.151097   1 C  px        
+     5      0.210808   1 C  pz               44      0.210386  10 C  pz        
+     9      0.154925   1 C  pz               48      0.155448  10 C  pz        
+    38     -0.140960   9 H  s                19     -0.139831   3 H  s         
+    14      0.134238   2 C  pz               21      0.134585   4 H  s         
+    49      0.132808  11 H  s                 4      0.130029   1 C  py        
 
- Vector   15  Occ=2.000000D+00  E=-3.235078D-01
-              MO Center=  1.4D-01,  1.4D-01,  2.3D-02, r^2= 2.9D+00
+ Vector   12  Occ=2.000000D+00  E=-3.840987D-01
+              MO Center= -7.3D-01,  2.5D-01, -4.0D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.301015   2 C  py               17      0.218934   2 C  py        
-    43     -0.215557  10 C  py               44      0.215269  10 C  pz        
-    48      0.176872  10 C  pz               47     -0.165025  10 C  py        
-     4     -0.158830   1 C  py               35      0.155217   7 H  s         
+     5      0.240173   1 C  pz               44     -0.233932  10 C  pz        
+     9      0.192138   1 C  pz               48     -0.186699  10 C  pz        
+    38      0.169221   9 H  s                19     -0.165510   3 H  s         
+    21      0.156929   4 H  s                39      0.154011   9 H  s         
+    49     -0.153179  11 H  s                20     -0.150158   3 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.270301D-01
-              MO Center=  6.1D-01, -2.2D-01,  1.4D-01, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.692310D-01
+              MO Center=  5.7D-02, -7.6D-02,  4.1D-02, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.366835   6 C  pz               29      0.334748   6 C  pz        
-    18      0.331288   2 C  pz               14      0.294440   2 C  pz        
-    44     -0.167795  10 C  pz               48     -0.164662  10 C  pz        
+    42      0.247027  10 C  px                4      0.195934   1 C  py        
+    46      0.194413  10 C  px               51      0.175256  12 H  s         
+    23     -0.172088   5 H  s                52      0.165188  12 H  s         
+    24     -0.162790   5 H  s                 8      0.154374   1 C  py        
+    28     -0.154361   6 C  py                5     -0.127164   1 C  pz        
 
- Vector   17  Occ=0.000000D+00  E= 3.028673D-02
-              MO Center=  4.1D-01, -3.1D-01,  1.6D-01, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.652194D-01
+              MO Center= -8.6D-02, -2.5D-02, -3.0D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.626109   2 C  pz               33     -0.587317   6 C  pz        
-    20      0.445120   3 H  s                14      0.366320   2 C  pz        
-    39      0.363878   9 H  s                29     -0.298780   6 C  pz        
-     6     -0.212406   1 C  s                 9      0.171840   1 C  pz        
-    32     -0.165294   6 C  py               52     -0.159705  12 H  s         
+    12      0.229517   2 C  px               27     -0.207419   6 C  px        
+     3     -0.203763   1 C  px               42     -0.179290  10 C  px        
+     7     -0.157119   1 C  px               46     -0.153607  10 C  px        
+    16      0.144325   2 C  px               50      0.117404  11 H  s         
+    31     -0.114191   6 C  px               22      0.112657   4 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.095297D-01
-              MO Center= -3.6D-01,  4.9D-01, -2.4D-01, r^2= 5.2D+00
+ Vector   15  Occ=2.000000D+00  E=-3.341299D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.182399  10 C  s                 6      1.072557   1 C  s         
-    39     -0.809362   9 H  s                22     -0.720610   4 H  s         
-    50     -0.710278  11 H  s                20     -0.508896   3 H  s         
-    30      0.492620   6 C  s                37     -0.486855   8 H  s         
-    52     -0.458135  12 H  s                24     -0.451981   5 H  s         
+    13      0.227378   2 C  py               43     -0.217586  10 C  py        
+     3     -0.202957   1 C  px               47     -0.169951  10 C  py        
+    12      0.157091   2 C  px               17      0.156577   2 C  py        
+     7     -0.155582   1 C  px               35      0.153529   7 H  s         
+    37     -0.154171   8 H  s                 4     -0.152418   1 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.517606D-01
-              MO Center=  2.1D-01,  2.8D-01,  2.1D-02, r^2= 5.5D+00
+ Vector   16  Occ=2.000000D+00  E=-2.415441D-01
+              MO Center=  5.9D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.930087   5 H  s                52      0.901214  12 H  s         
-    39     -0.695660   9 H  s                46     -0.677303  10 C  px        
-    37      0.666617   8 H  s                 6     -0.649119   1 C  s         
-    30     -0.567588   6 C  s                50     -0.551675  11 H  s         
-    48     -0.462740  10 C  pz               31     -0.444472   6 C  px        
+    33      0.328104   6 C  pz               29      0.302389   6 C  pz        
+    18      0.268245   2 C  pz               14      0.262707   2 C  pz        
+    32      0.182549   6 C  py               28      0.169262   6 C  py        
+    13      0.155970   2 C  py               17      0.153943   2 C  py        
+    20      0.127195   3 H  s                39      0.127712   9 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.668220D-01
-              MO Center=  3.7D-01, -1.2D-01,  1.4D-01, r^2= 5.4D+00
+ Vector   17  Occ=0.000000D+00  E= 3.543283D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.081145   7 H  s                50      0.753870  11 H  s         
-    32      0.684720   6 C  py               46      0.607201  10 C  px        
-    37     -0.592130   8 H  s                39     -0.575871   9 H  s         
-    52     -0.563720  12 H  s                24      0.557650   5 H  s         
-    48     -0.522397  10 C  pz                7      0.390854   1 C  px        
+    33     -0.552001   6 C  pz               18      0.521358   2 C  pz        
+    14      0.319623   2 C  pz               17      0.312118   2 C  py        
+    32     -0.310030   6 C  py               29     -0.294871   6 C  pz        
+    39      0.284080   9 H  s                20      0.280012   3 H  s         
+    22     -0.243839   4 H  s                50     -0.234462  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.720944D-01
-              MO Center= -2.6D-01, -9.3D-02, -8.7D-02, r^2= 5.4D+00
+ Vector   18  Occ=0.000000D+00  E= 1.200116D-01
+              MO Center= -1.9D-01,  3.6D-02, -1.1D-01, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.912620   4 H  s                37      0.884165   8 H  s         
-    39     -0.827567   9 H  s                 8     -0.800632   1 C  py        
-    24     -0.723114   5 H  s                45      0.689807  10 C  s         
-    30     -0.679072   6 C  s                20     -0.578141   3 H  s         
-    47     -0.521176  10 C  py               50      0.419587  11 H  s         
+     6      1.247242   1 C  s                45      1.229851  10 C  s         
+    52     -0.695171  12 H  s                24     -0.676399   5 H  s         
+    30      0.659607   6 C  s                22     -0.641360   4 H  s         
+    50     -0.630955  11 H  s                20     -0.626729   3 H  s         
+    39     -0.614819   9 H  s                37     -0.542025   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.796256D-01
-              MO Center= -9.0D-01, -1.1D-01, -1.3D-01, r^2= 5.6D+00
+ Vector   19  Occ=0.000000D+00  E= 1.581810D-01
+              MO Center= -1.4D-01,  2.0D-01, -1.7D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.874275   1 C  s                45     -1.052949  10 C  s         
-    22     -1.044253   4 H  s                20     -1.025058   3 H  s         
-    30     -0.562536   6 C  s                39      0.545339   9 H  s         
-    52      0.518434  12 H  s                50      0.499093  11 H  s         
-    24     -0.464404   5 H  s                35      0.433445   7 H  s         
+    52     -0.837655  12 H  s                46      0.812768  10 C  px        
+    24     -0.731898   5 H  s                50      0.696475  11 H  s         
+    39      0.663427   9 H  s                22      0.652783   4 H  s         
+    20      0.586372   3 H  s                37     -0.564201   8 H  s         
+     8     -0.495985   1 C  py                7      0.445903   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.011774D-01
-              MO Center=  6.4D-01,  5.9D-01,  1.1D-01, r^2= 5.6D+00
+ Vector   20  Occ=0.000000D+00  E= 1.663345D-01
+              MO Center=  5.0D-01, -5.5D-01,  3.9D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -1.359321  10 C  s                30      1.326752   6 C  s         
-    52      1.049397  12 H  s                35     -0.917267   7 H  s         
-    50      0.854846  11 H  s                37     -0.742871   8 H  s         
-    48     -0.622586  10 C  pz               17      0.470310   2 C  py        
-    39     -0.386381   9 H  s                15      0.364941   2 C  s         
+    35      1.032293   7 H  s                37     -0.874351   8 H  s         
+    32      0.668649   6 C  py               24      0.590247   5 H  s         
+     6      0.557191   1 C  s                45     -0.556417  10 C  s         
+     8      0.537134   1 C  py               22     -0.433445   4 H  s         
+    20     -0.425395   3 H  s                52     -0.398710  12 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.094849D-01
-              MO Center= -9.5D-01, -4.9D-01, -2.1D-01, r^2= 4.5D+00
+ Vector   21  Occ=0.000000D+00  E= 1.835786D-01
+              MO Center= -6.0D-01,  8.8D-02, -2.8D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.283795   3 H  s                 9      1.175872   1 C  pz        
-    24     -0.936047   5 H  s                39     -0.659906   9 H  s         
-    30     -0.598367   6 C  s                22     -0.571683   4 H  s         
-    15      0.544957   2 C  s                50      0.533100  11 H  s         
-    48     -0.474142  10 C  pz               45     -0.427831  10 C  s         
+     6      1.680325   1 C  s                45     -1.584836  10 C  s         
+    24     -0.883907   5 H  s                20     -0.778332   3 H  s         
+    39      0.778305   9 H  s                52      0.763262  12 H  s         
+    22     -0.722852   4 H  s                50      0.718084  11 H  s         
+     7     -0.301300   1 C  px               47     -0.292832  10 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.341157D-01
-              MO Center= -6.2D-02, -4.2D-04,  2.3D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.925707D-01
+              MO Center=  7.2D-01, -4.3D-01,  1.7D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.970500   7 H  s                50     -0.921592  11 H  s         
-    22      0.882661   4 H  s                24     -0.825374   5 H  s         
-    46     -0.819878  10 C  px                8     -0.775452   1 C  py        
-    52      0.710940  12 H  s                32      0.590445   6 C  py        
-    45     -0.591673  10 C  s                37     -0.582533   8 H  s         
+    30      1.584554   6 C  s                35     -0.957873   7 H  s         
+    37     -0.936847   8 H  s                45     -0.823983  10 C  s         
+    52      0.643390  12 H  s                39      0.633982   9 H  s         
+    24      0.609088   5 H  s                 6     -0.595850   1 C  s         
+    20      0.462493   3 H  s                22     -0.414322   4 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.568965D-01
-              MO Center= -4.2D-01,  4.2D-02,  1.2D-02, r^2= 3.7D+00
+ Vector   23  Occ=0.000000D+00  E= 1.987442D-01
+              MO Center= -4.9D-01, -1.1D-02, -3.9D-02, r^2= 5.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.747288   2 C  s                 6     -1.171475   1 C  s         
-     7     -1.085063   1 C  px               47      0.988059  10 C  py        
-    45     -0.942516  10 C  s                16     -0.678831   2 C  px        
-    30     -0.664330   6 C  s                52     -0.525598  12 H  s         
-    46      0.490713  10 C  px                8     -0.429915   1 C  py        
+    30     -0.927845   6 C  s                20      0.895911   3 H  s         
+    22     -0.890207   4 H  s                 9      0.856411   1 C  pz        
+    50     -0.803796  11 H  s                48      0.668329  10 C  pz        
+    39      0.663294   9 H  s                35      0.584176   7 H  s         
+    37      0.475300   8 H  s                45      0.432312  10 C  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.371948D-01
-              MO Center=  3.5D-01,  3.7D-02,  3.9D-02, r^2= 4.7D+00
+ Vector   24  Occ=0.000000D+00  E= 2.043895D-01
+              MO Center= -8.3D-01,  4.6D-01, -5.3D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.803902   2 C  py               32     -1.294512   6 C  py        
-    47      1.288934  10 C  py               45     -1.220911  10 C  s         
-    37      1.204347   8 H  s                16      1.181998   2 C  px        
-     7      1.168174   1 C  px               35     -1.027280   7 H  s         
-     6      0.990435   1 C  s                31     -0.583762   6 C  px        
+    50      1.056643  11 H  s                39     -1.037083   9 H  s         
+    20      0.943779   3 H  s                22     -0.917917   4 H  s         
+    48     -0.821322  10 C  pz                9      0.746681   1 C  pz        
+    47     -0.543680  10 C  py                8      0.435581   1 C  py        
+    44     -0.211263  10 C  pz                5      0.195109   1 C  pz        
 
- Vector   28  Occ=0.000000D+00  E= 4.054284D-01
-              MO Center=  9.9D-01, -5.0D-01,  2.6D-01, r^2= 3.3D+00
+ Vector   25  Occ=0.000000D+00  E= 2.353057D-01
+              MO Center=  2.6D-01, -9.2D-02,  1.0D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.937955   6 C  s                16      2.706060   2 C  px        
-    31      2.365678   6 C  px               15      2.297463   2 C  s         
-    17     -1.308350   2 C  py               32     -1.311202   6 C  py        
-     8      0.866783   1 C  py               46     -0.732604  10 C  px        
-     6      0.573683   1 C  s                52      0.540156  12 H  s         
+    52     -1.085710  12 H  s                24      1.020206   5 H  s         
+    46      0.880091  10 C  px               37      0.767715   8 H  s         
+    35     -0.703473   7 H  s                 8      0.614014   1 C  py        
+    22     -0.557926   4 H  s                50      0.516035  11 H  s         
+     7     -0.499822   1 C  px               32     -0.477128   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.503079D-01
-              MO Center= -5.3D-01,  2.6D-01, -8.4D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.493318D-01
+              MO Center= -2.5D-01,  6.0D-04, -1.1D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.616538   1 C  py               47     -0.566788  10 C  py        
-     4     -0.490378   1 C  py               46     -0.453247  10 C  px        
-    42      0.393672  10 C  px               23      0.351052   5 H  s         
-    51      0.337810  12 H  s                27     -0.335337   6 C  px        
-    15     -0.322954   2 C  s                 9     -0.313121   1 C  pz        
+    15      2.848132   2 C  s                 6     -1.137420   1 C  s         
+    45     -1.047681  10 C  s                 7     -0.933665   1 C  px        
+    47      0.920528  10 C  py               30     -0.684855   6 C  s         
+    16     -0.604858   2 C  px                8     -0.582258   1 C  py        
+    48     -0.512309  10 C  pz               18     -0.320782   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.449462D-01
+              MO Center=  2.6D-01, -1.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.802884   2 C  py                7      1.301865   1 C  px        
+    16      1.267210   2 C  px               32     -1.146736   6 C  py        
+     6      1.123199   1 C  s                37      1.116443   8 H  s         
+    45     -1.111391  10 C  s                47      1.113758  10 C  py        
+    35     -1.086776   7 H  s                18     -0.799276   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.357489D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.859675   6 C  s                16     -2.572131   2 C  px        
+    31     -2.390025   6 C  px               15     -2.324293   2 C  s         
+    18     -1.220105   2 C  pz               17      1.199540   2 C  py        
+    32      1.168164   6 C  py               33     -1.117222   6 C  pz        
+     8     -0.849839   1 C  py               46      0.813215  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.489761D-01
+              MO Center= -3.7D-01,  8.3D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.618679  10 C  px                8      0.571111   1 C  py        
+    42      0.468152  10 C  px                4     -0.446338   1 C  py        
+     9     -0.369704   1 C  pz               23      0.368140   5 H  s         
+    51      0.357102  12 H  s                27     -0.305166   6 C  px        
+     5      0.271213   1 C  pz               47     -0.267573  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.916868D-01
+              MO Center= -1.3D-01, -2.8D-01,  7.2D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.960132   1 C  px                3     -0.618257   1 C  px        
+    32     -0.608268   6 C  py               47      0.553338  10 C  py        
+    46     -0.427156  10 C  px               31     -0.411591   6 C  px        
+    16      0.402013   2 C  px               48     -0.397500  10 C  pz        
+    43     -0.366914  10 C  py               17      0.315884   2 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.014586D-01
+              MO Center=  3.2D-01, -2.3D-01,  1.2D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.574919   6 C  pz                9      0.545534   1 C  pz        
+    47      0.537919  10 C  py               33      0.485846   6 C  pz        
+    14     -0.440741   2 C  pz               48      0.349735  10 C  pz        
+    43     -0.303404  10 C  py               16     -0.289480   2 C  px        
+     7     -0.286884   1 C  px               13     -0.287593   2 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.106996D-01
+              MO Center=  3.9D-02,  1.8D-01, -8.4D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.817837  10 C  py               16      0.806262   2 C  px        
+    15     -0.707567   2 C  s                 7      0.627805   1 C  px        
+    48      0.629198  10 C  pz                8      0.602912   1 C  py        
+    43      0.538465  10 C  py               30     -0.482738   6 C  s         
+     3     -0.475580   1 C  px               18      0.467322   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.676696D-01
+              MO Center= -3.8D-01,  8.4D-02, -1.3D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.880798   1 C  pz               48     -0.878934  10 C  pz        
+     8      0.541616   1 C  py               44      0.522938  10 C  pz        
+     5     -0.513943   1 C  pz               47     -0.505943  10 C  py        
+    19      0.334204   3 H  s                38     -0.333460   9 H  s         
+     4     -0.324159   1 C  py               21     -0.313453   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.124593D-01
+              MO Center=  7.2D-01, -4.0D-01,  3.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.827165   6 C  pz               29     -0.721778   6 C  pz        
+    32      0.495079   6 C  py               28     -0.434716   6 C  py        
+    18     -0.421595   2 C  pz               14      0.391906   2 C  pz        
+    17     -0.340778   2 C  py               13      0.256099   2 C  py        
+    38     -0.251588   9 H  s                19     -0.244826   3 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.413687D-01
+              MO Center=  8.0D-02, -1.7D-01,  8.0D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.035839   2 C  py               47      0.798618  10 C  py        
+     7      0.647760   1 C  px               13     -0.642072   2 C  py        
+    16      0.602487   2 C  px               48     -0.483397  10 C  pz        
+     8      0.477695   1 C  py               18     -0.451484   2 C  pz        
+    34      0.416389   7 H  s                23      0.384685   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.498812D-01
+              MO Center=  1.2D+00, -6.4D-01,  5.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.673808   8 H  s                31      0.656126   6 C  px        
+    34     -0.553418   7 H  s                 7      0.545345   1 C  px        
+    12     -0.502547   2 C  px               30      0.495212   6 C  s         
+    27     -0.467400   6 C  px               46      0.343763  10 C  px        
+    16      0.305539   2 C  px               33      0.302880   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.994348D-01
+              MO Center= -9.0D-02,  6.3D-03, -1.6D-02, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.662357   2 C  px               30     -1.388033   6 C  s         
+    18      1.246225   2 C  pz               46     -1.027419  10 C  px        
+     9     -0.907842   1 C  pz                6      0.790044   1 C  s         
+    45      0.761254  10 C  s                 8      0.654046   1 C  py        
+    24      0.577618   5 H  s                52      0.567614  12 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.314397D-01
+              MO Center= -1.3D-01, -1.8D-02, -9.4D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.110553  10 C  pz                9      0.998282   1 C  pz        
+     8      0.977172   1 C  py               18     -0.938003   2 C  pz        
+    17     -0.919208   2 C  py               16      0.811161   2 C  px        
+    47      0.738285  10 C  py               46     -0.647084  10 C  px        
+    50     -0.648322  11 H  s                22     -0.638599   4 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.730044D-01
+              MO Center= -5.6D-01,  1.8D-01, -3.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.957551   2 C  px               30     -0.773639   6 C  s         
+    18      0.524482   2 C  pz               38      0.498609   9 H  s         
+    19      0.492701   3 H  s                21      0.485763   4 H  s         
+    46     -0.486008  10 C  px               49      0.485987  11 H  s         
+     8      0.469386   1 C  py               17     -0.471667   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.938338D-01
+              MO Center=  1.3D-01, -1.3D-01,  2.9D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.319047  10 C  px               17     -1.049583   2 C  py        
+     8      0.916998   1 C  py               52     -0.777334  12 H  s         
+    16     -0.772885   2 C  px               24      0.768869   5 H  s         
+     9     -0.729180   1 C  pz                6     -0.714586   1 C  s         
+    35      0.710900   7 H  s                37     -0.705046   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043286D+00
+              MO Center= -7.0D-01,  2.2D-01, -3.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.713129   3 H  s                18      0.687431   2 C  pz        
+    39      0.642384   9 H  s                50     -0.631526  11 H  s         
+    19     -0.585209   3 H  s                22     -0.576237   4 H  s         
+    38     -0.569740   9 H  s                21      0.540910   4 H  s         
+    49      0.543010  11 H  s                14     -0.384584   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.052786D+00
+              MO Center=  8.8D-01, -5.3D-01,  4.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.452487   6 C  py               35      1.305659   7 H  s         
+    37     -1.271494   8 H  s                31      0.919156   6 C  px        
+    46     -0.772335  10 C  px               28     -0.723938   6 C  py        
+    33     -0.608659   6 C  pz                8     -0.576544   1 C  py        
+    22      0.549029   4 H  s                24     -0.514210   5 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077822D+00
+              MO Center= -9.5D-01,  3.4D-01, -6.2D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.010205   9 H  s                20      1.004961   3 H  s         
+    50      0.913709  11 H  s                22     -0.897704   4 H  s         
+    38      0.628659   9 H  s                19     -0.611858   3 H  s         
+     9      0.588368   1 C  pz               48     -0.561566  10 C  pz        
+    49     -0.545150  11 H  s                21      0.533986   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.087110D+00
+              MO Center= -1.4D-01, -1.5D-01,  8.1D-02, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.807947   5 H  s                51     -0.729366  12 H  s         
+    24     -0.627052   5 H  s                32     -0.588866   6 C  py        
+    52      0.531075  12 H  s                17     -0.491596   2 C  py        
+    31     -0.449676   6 C  px               46      0.443814  10 C  px        
+    16     -0.412502   2 C  px                7     -0.396526   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110647D+00
+              MO Center=  3.6D-01, -1.6D-01,  1.3D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.940287  12 H  s                24      0.930074   5 H  s         
+    51     -0.788482  12 H  s                23     -0.725094   5 H  s         
+    31      0.681532   6 C  px               37     -0.660451   8 H  s         
+    35     -0.603757   7 H  s                27     -0.417834   6 C  px        
+    30      0.386651   6 C  s                 6     -0.356379   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.146452D+00
+              MO Center= -6.6D-01,  3.3D-01, -3.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.860600  12 H  s                 8      0.798231   1 C  py        
+    47      0.772837  10 C  py               24      0.760568   5 H  s         
+    46      0.636409  10 C  px               45      0.579001  10 C  s         
+     6     -0.543758   1 C  s                50     -0.502199  11 H  s         
+    21     -0.497210   4 H  s                49      0.495423  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167320D+00
+              MO Center=  2.3D-01, -2.0D-01,  1.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.738580   2 C  px               30     -1.656710   6 C  s         
+    31      1.389709   6 C  px               17     -1.346707   2 C  py        
+    18      1.322590   2 C  pz               35     -0.719085   7 H  s         
+    15      0.714467   2 C  s                37     -0.716728   8 H  s         
+    45      0.691302  10 C  s                 6      0.686842   1 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.423821D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.292173   6 C  s                26     -1.248883   6 C  s         
+    11     -0.930855   2 C  s                15      0.904209   2 C  s         
+    16     -0.806434   2 C  px               37     -0.614589   8 H  s         
+    35     -0.596167   7 H  s                41     -0.543463  10 C  s         
+     2     -0.540174   1 C  s                45      0.525510  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.511788D+00
+              MO Center=  6.4D-01, -4.2D-01,  3.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.088778   2 C  py               32     -2.202877   6 C  py        
+    16      2.190654   2 C  px               31     -1.422024   6 C  px        
+    45     -1.426129  10 C  s                 6      1.342192   1 C  s         
+    18     -1.347820   2 C  pz               33      0.983266   6 C  pz        
+     7      0.861844   1 C  px               35     -0.763924   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742191D+00
+              MO Center=  4.5D-01, -2.6D-01,  1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.723026   6 C  s                 6     -1.958423   1 C  s         
+    45     -1.857405  10 C  s                15     -1.787068   2 C  s         
+    16     -1.727748   2 C  px               26     -1.310312   6 C  s         
+    41      0.960240  10 C  s                 2      0.927553   1 C  s         
+    31     -0.909672   6 C  px               18     -0.726571   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.911623D+00
+              MO Center=  4.5D-02, -8.0D-02,  2.1D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.940075   2 C  s                45     -2.743775  10 C  s         
+     6     -2.626232   1 C  s                30     -2.181618   6 C  s         
+    11     -1.624180   2 C  s                41      0.973534  10 C  s         
+     2      0.936057   1 C  s                 7     -0.602101   1 C  px        
+    31      0.569947   6 C  px               52      0.500928  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.035233D+00
+              MO Center= -5.3D-01,  1.4D-01, -2.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.106123   1 C  s                45     -3.984265  10 C  s         
+    17      2.204271   2 C  py               16      1.610878   2 C  px        
+     2     -1.512223   1 C  s                41      1.471894  10 C  s         
+    18     -0.960829   2 C  pz               32     -0.870262   6 C  py        
+     7      0.761081   1 C  px               47      0.709680  10 C  py        
 
 
  center of mass
  --------------
- x =   0.02881218 y =  -0.00543108 z =   0.13428024
+ x =   0.16301737 y =  -0.23733184 z =   0.08762310
 
  moments of inertia (a.u.)
  ------------------
-         195.349955014111         -13.954559781737          -7.188075035894
-         -13.954559781737         222.918266112251          43.390478179868
-          -7.188075035894          43.390478179868         369.215939365186
+         215.519144719287         -22.386841746646         -23.615990843669
+         -22.386841746646         251.239077520887          78.829003873128
+         -23.615990843669          78.829003873128         341.555526875742
 
      Multipole analysis of the density
      ---------------------------------
@@ -93189,19 +162326,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.199764     -0.045249     -0.045249     -0.109266
-     1   0 1 0      0.012659     -0.045878     -0.045878      0.104415
-     1   0 0 1     -0.135706     -1.794496     -1.794496      3.453286
+     1   1 0 0     -0.159038     -2.111278     -2.111278      4.063518
+     1   0 1 0      0.064215      3.555627      3.555627     -7.047039
+     1   0 0 1     -0.105979     -1.098448     -1.098448      2.090918
 
-     2   2 0 0    -19.099591    -73.735180    -73.735180    128.370768
-     2   1 1 0      0.329940     -4.829451     -4.829451      9.988842
-     2   1 0 1     -0.301271     -2.038223     -2.038223      3.775174
-     2   0 2 0    -19.326362    -65.257718    -65.257718    111.189075
-     2   0 1 1      0.116245     13.343472     13.343472    -26.570698
-     2   0 0 2    -21.168540    -20.198799    -20.198799     19.229057
+     2   2 0 0    -19.103588    -71.055121    -71.055121    123.006654
+     2   1 1 0      0.268701     -6.883297     -6.883297     14.035296
+     2   1 0 1      0.169513     -7.154418     -7.154418     14.478348
+     2   0 2 0    -19.386804    -60.964145    -60.964145    102.541487
+     2   0 1 1     -0.796605     24.717585     24.717585    -50.231776
+     2   0 0 2    -20.415685    -31.964551    -31.964551     43.513416
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -93222,27 +162420,27 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.424647  -1.317093   0.302145   -0.002219   0.002866  -0.006292
-   2 C       0.160517  -0.064528   0.441560   -0.002170   0.006327  -0.013784
-   3 H      -2.972842  -1.790408  -1.663376   -0.006371  -0.002650  -0.004395
-   4 H      -3.920310  -0.072836   1.029262   -0.002974   0.002373  -0.003086
-   5 H      -2.351017  -3.060254   1.387227    0.005932   0.005280  -0.001978
-   6 C       2.380455  -1.250303   0.578879    0.002294   0.002031  -0.015893
-   7 H       2.510436  -3.200124   1.149789   -0.004309   0.006332   0.003363
-   8 H       4.098033  -0.158493   0.221474    0.000449   0.007341  -0.005659
-   9 H       0.359552   1.449029  -2.412887    0.016664  -0.052586   0.028382
-  10 C       0.173511   2.563100  -0.642631   -0.003711   0.009238  -0.000699
-  11 H      -1.476009   3.714772  -0.063558   -0.003686   0.009072   0.019416
-  12 H       1.903876   3.635672  -0.274360    0.000100   0.004377   0.000623
+   1 C      -2.248756  -1.561746   0.361589   -0.000012   0.000331   0.000215
+   2 C       0.319404  -0.308799   0.203168   -0.000890   0.000112   0.000575
+   3 H      -2.920517  -2.007945  -1.549488    0.000997   0.000783   0.000388
+   4 H      -3.642043  -0.282438   1.213824   -0.000334   0.000019  -0.000644
+   5 H      -2.182109  -3.308424   1.462848   -0.000037   0.000240  -0.000327
+   6 C       2.412914  -1.314949   1.187145   -0.000572   0.000082   0.000688
+   7 H       2.417256  -3.109559   2.185655    0.001456  -0.001109  -0.000153
+   8 H       4.229502  -0.382744   0.978331   -0.000200   0.000181  -0.000863
+   9 H      -0.173311   1.783180  -3.252725    0.000324  -0.000426   0.000416
+  10 C       0.363712   2.143464  -1.280697   -0.000291  -0.000243   0.000345
+  11 H      -0.991009   3.512425  -0.512693    0.000481   0.000337  -0.000770
+  12 H       2.242107   3.000648  -1.262056   -0.000922  -0.000307   0.000131
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
-string: finished bead   7 energy=       -156.329305
+ string: finished bead   7 energy=       -156.373008
  string: running bead                     8
 
                                  NWChem DFT Module
@@ -93252,6 +162450,16 @@ string: finished bead   7 energy=       -156.329305
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -93268,9 +162476,9 @@ string: finished bead   7 energy=       -156.329305
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -93299,7 +162507,7 @@ string: finished bead   7 energy=       -156.329305
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -93311,318 +162519,573 @@ string: finished bead   7 energy=       -156.329305
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    666.7
-   Time prior to 1st pass:    666.7
+   Time after variat. SCF:    109.8
+   Time prior to 1st pass:    109.8
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214733
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.924D+05 #integrals = 8.813D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1145156
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3640897172 -2.76D+02  5.17D-04  4.50D-04   667.3
- d= 0,ls=0.0,diis     2   -156.3641936189 -1.04D-04  9.15D-05  5.20D-06   667.6
- d= 0,ls=0.0,diis     3   -156.3641946476 -1.03D-06  3.40D-05  3.24D-06   667.9
- d= 0,ls=0.0,diis     4   -156.3641950751 -4.27D-07  4.57D-06  6.84D-08   668.2
- d= 0,ls=0.0,diis     5   -156.3641950848 -9.73D-09  1.70D-06  5.31D-09   668.5
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3641950853 -5.35D-10  7.86D-07  1.69D-09   668.8
- d= 0,ls=0.0,diis     7   -156.3641950855 -2.05D-10  5.55D-07  2.13D-10   669.1
+ d= 0,ls=0.0,diis     1   -156.3731246660 -2.76D+02  1.25D-04  4.38D-05   109.9
+ d= 0,ls=0.0,diis     2   -156.3731312949 -6.63D-06  6.46D-05  6.11D-06   109.9
+ d= 0,ls=0.0,diis     3   -156.3731317108 -4.16D-07  2.98D-05  2.93D-06   109.9
+ d= 0,ls=0.0,diis     4   -156.3731320926 -3.82D-07  4.59D-06  5.72D-08   110.0
 
 
-         Total DFT energy =     -156.364195085523
-      One electron energy =     -445.685863772793
-           Coulomb energy =      194.114403916248
-    Exchange-Corr. energy =      -24.594023603486
- Nuclear repulsion energy =      119.801288374508
+         Total DFT energy =     -156.373132092561
+      One electron energy =     -444.621069374764
+           Coulomb energy =      193.576399037432
+    Exchange-Corr. energy =      -24.590036749221
+ Nuclear repulsion energy =      119.261574993992
 
- Numeric. integr. density =       31.999984657662
+ Numeric. integr. density =       31.999994709445
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009992D+01
-              MO Center=  1.3D+00, -6.5D-01,  3.4D-01, r^2= 3.1D-02
+ Vector    1  Occ=2.000000D+00  E=-1.013002D+01
+              MO Center=  1.7D-01, -1.7D-01,  9.9D-02, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985131   6 C  s         
+    10      0.985520   2 C  s                11      0.109948   2 C  s         
+    15     -0.094839   2 C  s                30      0.033004   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.074759D-01
-              MO Center=  6.0D-02,  4.9D-02,  3.6D-02, r^2= 1.8D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011292D+01
+              MO Center= -7.9D-01, -2.7D-01, -6.0D-02, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.338416   2 C  s                45      0.250860  10 C  s         
-     6      0.223778   1 C  s                30      0.189005   6 C  s         
-    11      0.169117   2 C  s                10     -0.162037   2 C  s         
+     1      0.833346   1 C  s                40     -0.528073  10 C  s         
+     2      0.096318   1 C  s                 6     -0.084173   1 C  s         
+    41     -0.062157  10 C  s                45      0.057201  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.908545D-01
-              MO Center= -7.4D-01, -1.1D-01,  1.9D-03, r^2= 2.6D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011236D+01
+              MO Center= -2.0D-01,  5.7D-01, -4.3D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.535045   1 C  s                45     -0.355171  10 C  s         
-     1     -0.175552   1 C  s                 2      0.166298   1 C  s         
+    40      0.832692  10 C  s                 1      0.527059   1 C  s         
+    41      0.093789  10 C  s                45     -0.075300  10 C  s         
+     2      0.058248   1 C  s                 6     -0.043999   1 C  s         
+    10      0.027188   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.770859D-01
-              MO Center=  4.9D-01,  1.5D-01,  2.4D-02, r^2= 2.6D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010181D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.3D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.411118   6 C  s                45     -0.403275  10 C  s         
-    26      0.168415   6 C  s                25     -0.160723   6 C  s         
+    25      0.985077   6 C  s                26      0.106418   6 C  s         
+    30     -0.080868   6 C  s                15      0.025121   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.171412D-01
-              MO Center=  3.7D-01, -1.5D-01,  1.2D-01, r^2= 3.5D+00
+ Vector    5  Occ=2.000000D+00  E=-8.029701D-01
+              MO Center=  1.1D-01, -1.4D-01,  5.6D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.476112   2 C  s                30     -0.286180   6 C  s         
-    45     -0.198999  10 C  s                 6     -0.185694   1 C  s         
-    27     -0.183543   6 C  px               43     -0.155990  10 C  py        
+    15      0.333029   2 C  s                 6      0.240484   1 C  s         
+    45      0.239181  10 C  s                30      0.198400   6 C  s         
+    11      0.171709   2 C  s                10     -0.162017   2 C  s         
+    26      0.113233   6 C  s                25     -0.102568   6 C  s         
+     1     -0.099790   1 C  s                40     -0.099909  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.524465D-01
-              MO Center=  3.6D-01, -1.6D-01,  1.5D-01, r^2= 3.3D+00
+ Vector    6  Occ=2.000000D+00  E=-6.902595D-01
+              MO Center= -4.8D-01,  7.5D-02, -2.0D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.252682   6 C  py               34     -0.165390   7 H  s         
-     3     -0.163449   1 C  px               32      0.159520   6 C  py        
-    42      0.150276  10 C  px        
+     6      0.475106   1 C  s                45     -0.448161  10 C  s         
+     1     -0.155714   1 C  s                 2      0.147237   1 C  s         
+    40      0.146805  10 C  s                41     -0.138606  10 C  s         
+    13     -0.106114   2 C  py               23      0.095173   5 H  s         
+    51     -0.091475  12 H  s                19      0.087739   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.435396D-01
-              MO Center=  6.4D-02, -2.9D-02,  1.0D-01, r^2= 3.5D+00
+ Vector    7  Occ=2.000000D+00  E=-6.786276D-01
+              MO Center=  4.3D-01, -2.1D-01,  1.6D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.209079   1 C  py               27      0.201068   6 C  px        
-    42     -0.161592  10 C  px               12     -0.160168   2 C  px        
-    23     -0.154637   5 H  s                43     -0.152178  10 C  py        
-     8      0.151258   1 C  py        
+    30      0.416712   6 C  s                45     -0.313431  10 C  s         
+     6     -0.268833   1 C  s                26      0.172914   6 C  s         
+    25     -0.163974   6 C  s                12      0.158602   2 C  px        
+    40      0.102389  10 C  s                41     -0.098355  10 C  s         
+    34      0.095208   7 H  s                36      0.094442   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.344198D-01
-              MO Center= -4.8D-01,  4.1D-01, -2.4D-01, r^2= 2.8D+00
+ Vector    8  Occ=2.000000D+00  E=-5.207789D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.249813  10 C  pz                5      0.180378   1 C  pz        
-    48      0.179320  10 C  pz               38     -0.177417   9 H  s         
-    39     -0.159411   9 H  s         
+    15      0.463720   2 C  s                30     -0.282859   6 C  s         
+     6     -0.187708   1 C  s                45     -0.184910  10 C  s         
+    27     -0.177354   6 C  px                3      0.140139   1 C  px        
+    43     -0.140261  10 C  py               11      0.138814   2 C  s         
+    10     -0.134496   2 C  s                34     -0.127285   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.858875D-01
-              MO Center= -9.2D-01,  6.4D-02, -2.7D-01, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.515036D-01
+              MO Center=  4.4D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.306622   1 C  pz                9      0.245180   1 C  pz        
-    19     -0.205969   3 H  s                44     -0.200861  10 C  pz        
-    20     -0.193907   3 H  s                48     -0.160022  10 C  pz        
-    38      0.152748   9 H  s         
+    28      0.216642   6 C  py                3     -0.174619   1 C  px        
+    13      0.159059   2 C  py               34     -0.146880   7 H  s         
+    32      0.139945   6 C  py               36      0.139909   8 H  s         
+    27      0.137977   6 C  px               12      0.121088   2 C  px        
+    42      0.121345  10 C  px               35     -0.118523   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.719114D-01
-              MO Center= -3.3D-01, -3.9D-01,  2.4D-01, r^2= 3.7D+00
+ Vector   10  Occ=2.000000D+00  E=-4.437782D-01
+              MO Center=  1.6D-01, -1.9D-01,  1.0D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.221492   1 C  py               27     -0.203351   6 C  px        
-     3     -0.189090   1 C  px                8      0.178931   1 C  py        
-    23     -0.176030   5 H  s                21      0.166165   4 H  s         
-    22      0.163222   4 H  s                24     -0.162937   5 H  s         
-    36     -0.153596   8 H  s                37     -0.152041   8 H  s         
+     4      0.197332   1 C  py               12     -0.188014   2 C  px        
+    27      0.186875   6 C  px               42     -0.186909  10 C  px        
+    23     -0.153609   5 H  s                51     -0.147560  12 H  s         
+     8      0.141256   1 C  py               46     -0.137366  10 C  px        
+    30      0.124951   6 C  s                16     -0.124269   2 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.617471D-01
-              MO Center=  9.6D-02,  7.3D-01, -9.4D-02, r^2= 2.9D+00
+ Vector   11  Occ=2.000000D+00  E=-4.299515D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.0D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.278102  10 C  px               12     -0.236060   2 C  px        
-    46      0.229609  10 C  px               51      0.184479  12 H  s         
-    52      0.183482  12 H  s                 3      0.171049   1 C  px        
-    27      0.161733   6 C  px               50     -0.160094  11 H  s         
-    49     -0.151980  11 H  s         
+     5      0.211613   1 C  pz               44      0.211468  10 C  pz        
+     9      0.155682   1 C  pz               48      0.156182  10 C  pz        
+    38     -0.139756   9 H  s                19     -0.138758   3 H  s         
+    21      0.135494   4 H  s                14      0.134663   2 C  pz        
+    49      0.134319  11 H  s                 4      0.128735   1 C  py        
 
- Vector   15  Occ=2.000000D+00  E=-3.310915D-01
-              MO Center=  1.9D-01, -5.8D-02,  8.7D-02, r^2= 3.1D+00
+ Vector   12  Occ=2.000000D+00  E=-3.841636D-01
+              MO Center= -7.3D-01,  2.6D-01, -3.9D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.276366   2 C  py               43     -0.238158  10 C  py        
-    17      0.189489   2 C  py               47     -0.183848  10 C  py        
-     4     -0.172110   1 C  py               28     -0.167867   6 C  py        
-    35      0.163544   7 H  s                 3     -0.159837   1 C  px        
+     5      0.239251   1 C  pz               44     -0.235074  10 C  pz        
+     9      0.191435   1 C  pz               48     -0.187826  10 C  pz        
+    38      0.166730   9 H  s                19     -0.164066   3 H  s         
+    21      0.158804   4 H  s                49     -0.156125  11 H  s         
+    39      0.151664   9 H  s                20     -0.148918   3 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.385327D-01
-              MO Center=  5.6D-01, -2.7D-01,  1.9D-01, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.691840D-01
+              MO Center=  5.3D-02, -9.4D-02,  3.7D-02, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.366388   6 C  pz               29      0.338798   6 C  pz        
-    18      0.314228   2 C  pz               14      0.298054   2 C  pz        
+    42      0.245279  10 C  px                4      0.195983   1 C  py        
+    46      0.193009  10 C  px               51      0.174641  12 H  s         
+    23     -0.173344   5 H  s                24     -0.163964   5 H  s         
+    52      0.164764  12 H  s                 8      0.154566   1 C  py        
+    28     -0.153917   6 C  py                5     -0.129618   1 C  pz        
 
- Vector   17  Occ=0.000000D+00  E= 3.258873D-02
-              MO Center=  4.5D-01, -2.7D-01,  1.7D-01, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.650391D-01
+              MO Center= -8.0D-02, -2.4D-02, -3.9D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.606799   6 C  pz               18      0.579562   2 C  pz        
-    20      0.392950   3 H  s                14      0.357559   2 C  pz        
-    39      0.346066   9 H  s                29     -0.318276   6 C  pz        
-    17      0.181152   2 C  py               32     -0.169134   6 C  py        
-     6     -0.154961   1 C  s         
+    12      0.228868   2 C  px               27     -0.205845   6 C  px        
+     3     -0.203646   1 C  px               42     -0.180463  10 C  px        
+     7     -0.157224   1 C  px               46     -0.154549  10 C  px        
+    16      0.143965   2 C  px               50      0.115204  11 H  s         
+    31     -0.113229   6 C  px               22      0.110975   4 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.172077D-01
-              MO Center= -3.3D-01,  2.5D-01, -9.0D-02, r^2= 6.1D+00
+ Vector   15  Occ=2.000000D+00  E=-3.342870D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.251698   1 C  s                45      1.168667  10 C  s         
-    22     -0.718739   4 H  s                50     -0.650494  11 H  s         
-    52     -0.635665  12 H  s                24     -0.626544   5 H  s         
-    30      0.613468   6 C  s                39     -0.609767   9 H  s         
-    20     -0.582100   3 H  s                37     -0.570750   8 H  s         
+    13      0.227394   2 C  py               43     -0.219167  10 C  py        
+     3     -0.203751   1 C  px               47     -0.171218  10 C  py        
+    12      0.157361   2 C  px                7     -0.156111   1 C  px        
+    17      0.156683   2 C  py               35      0.153609   7 H  s         
+    37     -0.153964   8 H  s                 4     -0.151153   1 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.584504D-01
-              MO Center=  1.8D-03,  5.0D-01, -3.7D-02, r^2= 5.6D+00
+ Vector   16  Occ=2.000000D+00  E=-2.416005D-01
+              MO Center=  5.9D-01, -3.7D-01,  2.9D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.915230  12 H  s                46     -0.811374  10 C  px        
-    37      0.704935   8 H  s                50     -0.699268  11 H  s         
-    22     -0.678938   4 H  s                24      0.660966   5 H  s         
-    39     -0.591625   9 H  s                30     -0.513453   6 C  s         
-     7     -0.501445   1 C  px                8      0.465403   1 C  py        
+    33      0.325870   6 C  pz               29      0.300512   6 C  pz        
+    18      0.266983   2 C  pz               14      0.262738   2 C  pz        
+    32      0.185112   6 C  py               28      0.171376   6 C  py        
+    13      0.155798   2 C  py               17      0.154831   2 C  py        
+    20      0.126537   3 H  s                39      0.126972   9 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.687264D-01
-              MO Center=  3.4D-01, -6.5D-01,  3.1D-01, r^2= 5.1D+00
+ Vector   17  Occ=0.000000D+00  E= 3.554835D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.144581   7 H  s                32      0.774849   6 C  py        
-    24      0.740884   5 H  s                37     -0.738785   8 H  s         
-     8      0.665732   1 C  py               50      0.438511  11 H  s         
-    22     -0.421594   4 H  s                 6      0.385374   1 C  s         
-    52     -0.350471  12 H  s                17      0.321082   2 C  py        
+    33     -0.549360   6 C  pz               18      0.522510   2 C  pz        
+    14      0.319228   2 C  pz               32     -0.314027   6 C  py        
+    17      0.311507   2 C  py               29     -0.293950   6 C  pz        
+    39      0.276295   9 H  s                20      0.273373   3 H  s         
+    22     -0.250001   4 H  s                50     -0.243225  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.804354D-01
-              MO Center=  2.1D-03, -1.9D-01, -1.7D-01, r^2= 5.8D+00
+ Vector   18  Occ=0.000000D+00  E= 1.200050D-01
+              MO Center= -1.9D-01,  2.7D-02, -1.1D-01, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.087232   6 C  s                37     -0.847644   8 H  s         
-    20      0.807254   3 H  s                 6     -0.737105   1 C  s         
-    24      0.711092   5 H  s                39      0.672411   9 H  s         
-    50     -0.641100  11 H  s                35     -0.577404   7 H  s         
-     8      0.553986   1 C  py               22     -0.479972   4 H  s         
+     6      1.244239   1 C  s                45      1.231835  10 C  s         
+    52     -0.695373  12 H  s                24     -0.681563   5 H  s         
+    30      0.661038   6 C  s                22     -0.635204   4 H  s         
+    20     -0.625969   3 H  s                50     -0.627785  11 H  s         
+    39     -0.617183   9 H  s                37     -0.537831   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.834325D-01
-              MO Center= -7.2D-01,  3.8D-01, -3.8D-01, r^2= 5.6D+00
+ Vector   19  Occ=0.000000D+00  E= 1.580857D-01
+              MO Center= -1.7D-01,  1.6D-01, -1.6D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.675400   1 C  s                45     -1.633323  10 C  s         
-    39      1.076384   9 H  s                22     -0.854133   4 H  s         
-    20     -0.731532   3 H  s                52      0.693490  12 H  s         
-    24     -0.682293   5 H  s                50      0.518733  11 H  s         
-    48      0.411916  10 C  pz                7     -0.269743   1 C  px        
+    52      0.823975  12 H  s                46     -0.807337  10 C  px        
+    24      0.745695   5 H  s                50     -0.685268  11 H  s         
+    39     -0.667396   9 H  s                22     -0.652146   4 H  s         
+    20     -0.607486   3 H  s                37      0.536498   8 H  s         
+     8      0.508110   1 C  py                7     -0.445049   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.025321D-01
-              MO Center= -1.9D-01, -3.1D-01,  1.3D-01, r^2= 5.8D+00
+ Vector   20  Occ=0.000000D+00  E= 1.662376D-01
+              MO Center=  5.3D-01, -5.1D-01,  3.7D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.309324   6 C  s                20     -0.903442   3 H  s         
-     9     -0.887993   1 C  pz               35     -0.838539   7 H  s         
-    22      0.773605   4 H  s                45     -0.732223  10 C  s         
-    37     -0.648147   8 H  s                52      0.557772  12 H  s         
-    24      0.510579   5 H  s                50      0.497660  11 H  s         
+    35      1.012627   7 H  s                37     -0.898593   8 H  s         
+    32      0.661863   6 C  py               24      0.573320   5 H  s         
+     6      0.551930   1 C  s                45     -0.551550  10 C  s         
+     8      0.528123   1 C  py               52     -0.429529  12 H  s         
+    20     -0.414632   3 H  s                22     -0.416187   4 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.077170D-01
-              MO Center= -6.6D-01,  6.9D-01, -3.8D-01, r^2= 4.7D+00
+ Vector   21  Occ=0.000000D+00  E= 1.834345D-01
+              MO Center= -5.9D-01,  1.2D-01, -2.8D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50     -1.091188  11 H  s                39      1.011559   9 H  s         
-    20     -0.913052   3 H  s                48      0.910762  10 C  pz        
-     9     -0.781473   1 C  pz               22      0.624698   4 H  s         
-    45      0.592696  10 C  s                52     -0.529499  12 H  s         
-    47      0.452167  10 C  py               24      0.380463   5 H  s         
+     6      1.670664   1 C  s                45     -1.601040  10 C  s         
+    24     -0.863453   5 H  s                52      0.777936  12 H  s         
+    39      0.773831   9 H  s                20     -0.768204   3 H  s         
+    22     -0.739378   4 H  s                50      0.727884  11 H  s         
+     7     -0.306649   1 C  px               47     -0.299708  10 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.326536D-01
-              MO Center=  6.4D-02,  5.8D-02,  2.2D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.934691D-01
+              MO Center=  8.6D-01, -5.1D-01,  2.8D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.958586   5 H  s                52     -0.963189  12 H  s         
-    46      0.848294  10 C  px               35     -0.833160   7 H  s         
-     8      0.794899   1 C  py               22     -0.759835   4 H  s         
-    50      0.720975  11 H  s                15     -0.649831   2 C  s         
-    37      0.646992   8 H  s                45      0.583333  10 C  s         
+    30      1.680143   6 C  s                35     -1.011154   7 H  s         
+    37     -0.985043   8 H  s                45     -0.828088  10 C  s         
+    52      0.671071  12 H  s                 6     -0.664066   1 C  s         
+    24      0.647916   5 H  s                39      0.532759   9 H  s         
+    20      0.399455   3 H  s                 8      0.368516   1 C  py        
 
- Vector   26  Occ=0.000000D+00  E= 2.564889D-01
-              MO Center= -3.5D-01,  8.3D-02, -5.9D-02, r^2= 3.7D+00
+ Vector   23  Occ=0.000000D+00  E= 1.981811D-01
+              MO Center= -6.0D-01,  1.2D-01, -1.4D-01, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.806671   2 C  s                 6     -1.127859   1 C  s         
-     7     -1.055204   1 C  px               45     -1.018029  10 C  s         
-    47      0.994269  10 C  py               30     -0.741612   6 C  s         
-    16     -0.636484   2 C  px               46      0.448677  10 C  px        
-    52     -0.450304  12 H  s                 8     -0.445809   1 C  py        
+    22     -0.912034   4 H  s                20      0.899368   3 H  s         
+    50     -0.862183  11 H  s                 9      0.854747   1 C  pz        
+    30     -0.759302   6 C  s                39      0.754774   9 H  s         
+    48      0.731323  10 C  pz               35      0.475183   7 H  s         
+    47      0.441095  10 C  py                8      0.409676   1 C  py        
 
- Vector   27  Occ=0.000000D+00  E= 3.438746D-01
-              MO Center=  2.8D-01,  3.4D-02,  3.7D-02, r^2= 4.8D+00
+ Vector   24  Occ=0.000000D+00  E= 2.041860D-01
+              MO Center= -8.7D-01,  4.2D-01, -5.1D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.857548   2 C  py               32     -1.300758   6 C  py        
-    47      1.264254  10 C  py               16      1.234569   2 C  px        
-     7      1.223638   1 C  px               37      1.178372   8 H  s         
-    45     -1.169343  10 C  s                35     -1.039120   7 H  s         
-     6      1.022658   1 C  s                31     -0.587186   6 C  px        
+    50      1.034298  11 H  s                39     -1.021456   9 H  s         
+    20      0.965102   3 H  s                22     -0.945238   4 H  s         
+    48     -0.812927  10 C  pz                9      0.768383   1 C  pz        
+    47     -0.520253  10 C  py                8      0.449722   1 C  py        
+    44     -0.209539  10 C  pz                5      0.200275   1 C  pz        
 
- Vector   28  Occ=0.000000D+00  E= 4.194723D-01
-              MO Center=  1.0D+00, -5.1D-01,  2.9D-01, r^2= 3.3D+00
+ Vector   25  Occ=0.000000D+00  E= 2.354038D-01
+              MO Center=  2.6D-01, -1.2D-01,  1.0D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.929404   6 C  s                16      2.720942   2 C  px        
-    31      2.443648   6 C  px               15      2.277029   2 C  s         
-    17     -1.360743   2 C  py               32     -1.316683   6 C  py        
-     8      0.907721   1 C  py               46     -0.768974  10 C  px        
-    52      0.587399  12 H  s                 6      0.552953   1 C  s         
+    52     -1.077456  12 H  s                24      1.029868   5 H  s         
+    46      0.880140  10 C  px               37      0.763824   8 H  s         
+    35     -0.716280   7 H  s                 8      0.602482   1 C  py        
+    22     -0.536145   4 H  s                 7     -0.516017   1 C  px        
+    50      0.506883  11 H  s                32     -0.481863   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.528191D-01
-              MO Center= -4.4D-01,  1.6D-01, -4.0D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.492448D-01
+              MO Center= -2.4D-01,  6.9D-03, -1.1D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.579370   1 C  py               46     -0.496516  10 C  px        
-     4     -0.465434   1 C  py               42      0.403351  10 C  px        
-    47     -0.395638  10 C  py               27     -0.380963   6 C  px        
-    23      0.371207   5 H  s                51      0.335409  12 H  s         
-    31      0.292267   6 C  px                7     -0.290048   1 C  px        
+    15      2.848291   2 C  s                 6     -1.123930   1 C  s         
+    45     -1.058540  10 C  s                47      0.927822  10 C  py        
+     7     -0.921628   1 C  px               30     -0.687042   6 C  s         
+    16     -0.601415   2 C  px                8     -0.592227   1 C  py        
+    48     -0.513984  10 C  pz               18     -0.310845   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.449739D-01
+              MO Center=  2.6D-01, -2.0D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.806984   2 C  py                7      1.303751   1 C  px        
+    16      1.268326   2 C  px               32     -1.145468   6 C  py        
+     6      1.125085   1 C  s                37      1.113038   8 H  s         
+    45     -1.116314  10 C  s                47      1.114084  10 C  py        
+    35     -1.091692   7 H  s                18     -0.799999   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.361410D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.857100   6 C  s                16     -2.560309   2 C  px        
+    31     -2.385852   6 C  px               15     -2.327569   2 C  s         
+    18     -1.232794   2 C  pz               17      1.201952   2 C  py        
+    32      1.156589   6 C  py               33     -1.138814   6 C  pz        
+     8     -0.845577   1 C  py               46      0.813468  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.488315D-01
+              MO Center= -3.7D-01,  8.7D-02, -1.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.624183  10 C  px                8      0.575765   1 C  py        
+    42      0.470322  10 C  px                4     -0.449886   1 C  py        
+     9     -0.365449   1 C  pz               23      0.366294   5 H  s         
+    51      0.358543  12 H  s                27     -0.299286   6 C  px        
+     5      0.270188   1 C  pz               47     -0.264713  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.919895D-01
+              MO Center= -9.7D-02, -2.3D-01,  5.3D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.938268   1 C  px               32     -0.606563   6 C  py        
+     3     -0.600802   1 C  px               47      0.585372  10 C  py        
+    31     -0.416394   6 C  px               46     -0.414224  10 C  px        
+    48     -0.414035  10 C  pz               43     -0.387954  10 C  py        
+    16      0.366835   2 C  px               17      0.336109   2 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.017707D-01
+              MO Center=  3.4D-01, -2.5D-01,  1.5D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.565946   6 C  pz                9      0.533943   1 C  pz        
+    33      0.486073   6 C  pz               14     -0.456166   2 C  pz        
+    47      0.454683  10 C  py               48      0.407420  10 C  pz        
+    13     -0.289595   2 C  py                5     -0.267913   1 C  pz        
+    32      0.266867   6 C  py               28     -0.260950   6 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.104493D-01
+              MO Center= -8.7D-03,  1.4D-01, -9.0D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.843803   2 C  px               47     -0.842317  10 C  py        
+    15     -0.717101   2 C  s                 7      0.680394   1 C  px        
+     8      0.595154   1 C  py               48      0.585197  10 C  pz        
+    43      0.550250  10 C  py                3     -0.509959   1 C  px        
+    30     -0.500693   6 C  s                18      0.467629   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.678513D-01
+              MO Center= -3.7D-01,  8.1D-02, -1.4D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.883360   1 C  pz               48     -0.880620  10 C  pz        
+     8      0.535614   1 C  py               44      0.520478  10 C  pz        
+     5     -0.515262   1 C  pz               47     -0.511905  10 C  py        
+    19      0.330069   3 H  s                38     -0.329069   9 H  s         
+     4     -0.317675   1 C  py               21     -0.316962   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.127912D-01
+              MO Center=  7.2D-01, -4.1D-01,  3.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.830900   6 C  pz               29     -0.723348   6 C  pz        
+    32      0.495511   6 C  py               18     -0.451131   2 C  pz        
+    28     -0.433204   6 C  py               14      0.403560   2 C  pz        
+    17     -0.326892   2 C  py               13      0.254303   2 C  py        
+    38     -0.249832   9 H  s                19     -0.243687   3 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.419645D-01
+              MO Center=  3.5D-02, -1.4D-01,  4.7D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.038949   2 C  py               47      0.805902  10 C  py        
+     7      0.671132   1 C  px               13     -0.637846   2 C  py        
+    16      0.636334   2 C  px                8      0.491055   1 C  py        
+    48     -0.475990  10 C  pz               18     -0.456551   2 C  pz        
+    23      0.389867   5 H  s                34      0.378201   7 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.494428D-01
+              MO Center=  1.2D+00, -6.7D-01,  6.0D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.675969   8 H  s                31      0.661972   6 C  px        
+    34     -0.577089   7 H  s                 7      0.508696   1 C  px        
+    30      0.505906   6 C  s                12     -0.482678   2 C  px        
+    27     -0.471065   6 C  px               46      0.336329  10 C  px        
+    33      0.309506   6 C  pz               16      0.265307   2 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 9.002224D-01
+              MO Center= -9.9D-02, -1.9D-03, -3.2D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.733729   2 C  px               30     -1.435896   6 C  s         
+    18      1.143503   2 C  pz               46     -1.090878  10 C  px        
+     9     -0.826937   1 C  pz                6      0.802989   1 C  s         
+    45      0.779161  10 C  s                 8      0.727292   1 C  py        
+    17     -0.661861   2 C  py               24      0.593269   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.306004D-01
+              MO Center= -1.3D-01, -2.2D-02, -8.6D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.165919  10 C  pz                9      1.088193   1 C  pz        
+    18     -1.051101   2 C  pz                8      0.903833   1 C  py        
+    17     -0.869100   2 C  py               47      0.744401  10 C  py        
+    16      0.640562   2 C  px               50     -0.618394  11 H  s         
+    22     -0.610987   4 H  s                46     -0.529637  10 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 9.727391D-01
+              MO Center= -5.6D-01,  1.8D-01, -3.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.959154   2 C  px               30     -0.770909   6 C  s         
+    18      0.509561   2 C  pz               38      0.497026   9 H  s         
+    19      0.491952   3 H  s                46     -0.493470  10 C  px        
+    21      0.487300   4 H  s                49      0.487967  11 H  s         
+    17     -0.469654   2 C  py                8      0.463809   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.938217D-01
+              MO Center=  1.2D-01, -1.3D-01,  3.5D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.322269  10 C  px               17     -1.051983   2 C  py        
+     8      0.925827   1 C  py               52     -0.775344  12 H  s         
+    24      0.770104   5 H  s                16     -0.761934   2 C  px        
+     9     -0.718923   1 C  pz                6     -0.711840   1 C  s         
+    35      0.706315   7 H  s                37     -0.702857   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043600D+00
+              MO Center= -7.2D-01,  2.3D-01, -3.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.697135   3 H  s                18      0.682972   2 C  pz        
+    39      0.640673   9 H  s                50     -0.636602  11 H  s         
+    22     -0.604175   4 H  s                19     -0.581615   3 H  s         
+    38     -0.567625   9 H  s                21      0.552027   4 H  s         
+    49      0.550376  11 H  s                14     -0.384043   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.052868D+00
+              MO Center=  9.1D-01, -5.4D-01,  4.8D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.455111   6 C  py               35      1.311480   7 H  s         
+    37     -1.288453   8 H  s                31      0.948505   6 C  px        
+    46     -0.768913  10 C  px               28     -0.724768   6 C  py        
+    33     -0.619854   6 C  pz                8     -0.566331   1 C  py        
+    24     -0.511255   5 H  s                22      0.500239   4 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077577D+00
+              MO Center= -9.7D-01,  3.7D-01, -5.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.991760   3 H  s                39     -0.996563   9 H  s         
+    50      0.931468  11 H  s                22     -0.918695   4 H  s         
+    38      0.616674   9 H  s                19     -0.603120   3 H  s         
+     9      0.590975   1 C  pz               48     -0.571587  10 C  pz        
+    49     -0.560198  11 H  s                21      0.550884   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.086593D+00
+              MO Center= -1.1D-01, -1.2D-01,  4.2D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.794823   5 H  s                51     -0.743720  12 H  s         
+    24     -0.611351   5 H  s                32     -0.580015   6 C  py        
+    52      0.548428  12 H  s                17     -0.502273   2 C  py        
+    46      0.441976  10 C  px               31     -0.432094   6 C  px        
+    16     -0.402148   2 C  px                7     -0.386153   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110429D+00
+              MO Center=  3.3D-01, -1.9D-01,  1.4D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.938315   5 H  s                52      0.940198  12 H  s         
+    51     -0.779914  12 H  s                23     -0.740670   5 H  s         
+    31      0.671478   6 C  px               37     -0.649810   8 H  s         
+    35     -0.606338   7 H  s                27     -0.414240   6 C  px        
+    30      0.390827   6 C  s                 6     -0.342907   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.145556D+00
+              MO Center= -6.6D-01,  3.0D-01, -3.7D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.852958  12 H  s                 8      0.800260   1 C  py        
+    24      0.776032   5 H  s                47      0.758109  10 C  py        
+    46      0.635190  10 C  px               45      0.569669  10 C  s         
+     6     -0.544738   1 C  s                21     -0.491336   4 H  s         
+    49      0.490791  11 H  s                19     -0.488037   3 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167267D+00
+              MO Center=  2.4D-01, -2.1D-01,  1.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.738338   2 C  px               30     -1.655343   6 C  s         
+    31      1.392650   6 C  px               17     -1.336038   2 C  py        
+    18      1.337026   2 C  pz               35     -0.724747   7 H  s         
+    37     -0.722752   8 H  s                15      0.714855   2 C  s         
+    45      0.687103  10 C  s                 6      0.681468   1 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.423522D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.288620   6 C  s                26     -1.248550   6 C  s         
+    11     -0.930868   2 C  s                15      0.904951   2 C  s         
+    16     -0.798125   2 C  px               37     -0.612824   8 H  s         
+    35     -0.599475   7 H  s                 2     -0.540918   1 C  s         
+    41     -0.543124  10 C  s                45      0.522387  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.513310D+00
+              MO Center=  6.4D-01, -4.1D-01,  3.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.095610   2 C  py               16      2.186334   2 C  px        
+    32     -2.192991   6 C  py               31     -1.447701   6 C  px        
+    45     -1.412703  10 C  s                 6      1.352959   1 C  s         
+    18     -1.356001   2 C  pz               33      0.977491   6 C  pz        
+     7      0.865883   1 C  px               35     -0.755582   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742398D+00
+              MO Center=  4.5D-01, -2.7D-01,  1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.731557   6 C  s                 6     -1.938916   1 C  s         
+    45     -1.866403  10 C  s                15     -1.797185   2 C  s         
+    16     -1.704257   2 C  px               26     -1.312408   6 C  s         
+    41      0.954087  10 C  s                 2      0.930023   1 C  s         
+    31     -0.928332   6 C  px               18     -0.753620   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.912097D+00
+              MO Center=  4.2D-02, -8.7D-02,  1.8D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.938536   2 C  s                45     -2.729622  10 C  s         
+     6     -2.646856   1 C  s                30     -2.177398   6 C  s         
+    11     -1.622645   2 C  s                41      0.970009  10 C  s         
+     2      0.944207   1 C  s                 7     -0.605412   1 C  px        
+    31      0.572157   6 C  px               52      0.501244  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034725D+00
+              MO Center= -5.2D-01,  1.4D-01, -2.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.094959   1 C  s                45     -4.008229  10 C  s         
+    17      2.222909   2 C  py               16      1.605576   2 C  px        
+     2     -1.505644   1 C  s                41      1.477132  10 C  s         
+    18     -0.972380   2 C  pz               32     -0.870395   6 C  py        
+     7      0.760246   1 C  px               47      0.716185  10 C  py        
 
 
  center of mass
  --------------
- x =   0.01529104 y =   0.01070897 z =   0.09813900
+ x =   0.16473303 y =  -0.23917220 z =   0.08372895
 
  moments of inertia (a.u.)
  ------------------
-         201.452411905523         -13.785410984130          -9.638863528782
-         -13.785410984130         225.738041474096          50.121072669665
-          -9.638863528782          50.121072669665         370.072296112443
+         216.009485093523         -22.633189760059         -23.766212732523
+         -22.633189760059         251.046699033007          78.987654027787
+         -23.766212732523          78.987654027787         341.368281402834
 
      Multipole analysis of the density
      ---------------------------------
@@ -93631,19 +163094,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.172607      0.249719      0.249719     -0.672044
-     1   0 1 0      0.039650     -0.402263     -0.402263      0.844177
-     1   0 0 1     -0.164841     -1.191646     -1.191646      2.218451
+     1   1 0 0     -0.160284     -2.134153     -2.134153      4.108021
+     1   0 1 0      0.068807      3.582776      3.582776     -7.096745
+     1   0 0 1     -0.097337     -1.052206     -1.052206      2.007074
 
-     2   2 0 0    -19.037095    -73.333511    -73.333511    127.629928
-     2   1 1 0      0.232296     -4.734081     -4.734081      9.700458
-     2   1 0 1     -0.165242     -2.728858     -2.728858      5.292473
-     2   0 2 0    -19.172854    -66.243622    -66.243622    113.314391
-     2   0 1 1     -0.289342     15.505271     15.505271    -31.299884
-     2   0 0 2    -20.880702    -21.413424    -21.413424     21.946145
+     2   2 0 0    -19.109122    -70.924053    -70.924053    122.738985
+     2   1 1 0      0.283823     -6.954429     -6.954429     14.192681
+     2   1 0 1      0.183837     -7.199190     -7.199190     14.582216
+     2   0 2 0    -19.400275    -61.053371    -61.053371    102.706468
+     2   0 1 1     -0.800035     24.761155     24.761155    -50.322346
+     2   0 0 2    -20.396968    -32.040810    -32.040810     43.684653
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -93664,27 +163188,27 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.416628  -1.331697   0.303377   -0.001705   0.001467  -0.002394
-   2 C       0.159699  -0.056963   0.346518   -0.000674   0.002232   0.004502
-   3 H      -3.057047  -1.621228  -1.667717   -0.004194  -0.001242  -0.003787
-   4 H      -3.867089  -0.153714   1.212352   -0.002649   0.002057  -0.002153
-   5 H      -2.321506  -3.174660   1.223464    0.002826   0.001852  -0.001401
-   6 C       2.373126  -1.221029   0.640557    0.001058   0.002340  -0.003835
-   7 H       2.510009  -3.200498   1.149873   -0.002314   0.000644  -0.000354
-   8 H       4.102377  -0.162786   0.255235    0.000405   0.005719  -0.005743
-   9 H      -0.104347   2.094386  -2.745278    0.004776  -0.018673   0.006405
-  10 C       0.141579   2.567625  -0.741806    0.001154   0.000256   0.004351
-  11 H      -1.408078   3.731982  -0.013609    0.000848   0.000909   0.004235
-  12 H       1.926976   3.583080  -0.487746    0.000468   0.002439   0.000175
+   1 C      -2.244283  -1.567128   0.358005    0.000130   0.000297   0.000117
+   2 C       0.323536  -0.313636   0.187991   -0.000787   0.000110   0.000311
+   3 H      -2.943540  -1.998521  -1.546833    0.000691   0.000565   0.000326
+   4 H      -3.624109  -0.294142   1.241474   -0.000183   0.000004  -0.000476
+   5 H      -2.165905  -3.322360   1.445336   -0.000036   0.000206  -0.000265
+   6 C       2.411685  -1.314444   1.188046   -0.000451   0.000069   0.000426
+   7 H       2.400257  -3.100744   2.200098    0.001073  -0.000760  -0.000052
+   8 H       4.230960  -0.384180   0.996950   -0.000137   0.000123  -0.000571
+   9 H      -0.214221   1.806470  -3.249551    0.000263  -0.000304   0.000230
+  10 C       0.364959   2.144262  -1.285316   -0.000193  -0.000261   0.000349
+  11 H      -0.962364   3.517944  -0.477435    0.000391   0.000206  -0.000497
+  12 H       2.251563   2.984468  -1.295314   -0.000761  -0.000254   0.000101
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
-string: finished bead   8 energy=       -156.364195
+ string: finished bead   8 energy=       -156.373132
  string: running bead                     9
 
                                  NWChem DFT Module
@@ -93694,6 +163218,16 @@ string: finished bead   8 energy=       -156.364195
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -93710,9 +163244,9 @@ string: finished bead   8 energy=       -156.364195
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -93741,7 +163275,7 @@ string: finished bead   8 energy=       -156.364195
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -93753,316 +163287,573 @@ string: finished bead   8 energy=       -156.364195
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    669.8
-   Time prior to 1st pass:    669.8
+   Time after variat. SCF:    110.2
+   Time prior to 1st pass:    110.2
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214733
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.914D+05 #integrals = 8.790D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1145156
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.23            12231751
-          Stack Space remaining (MW):       13.10            13101095
+           Heap Space remaining (MW):       85.61            85612132
+          Stack Space remaining (MW):      142.64           142641060
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3713184612 -2.76D+02  3.78D-04  2.61D-04   670.3
- d= 0,ls=0.0,diis     2   -156.3713864668 -6.80D-05  6.79D-05  3.38D-06   670.6
- d= 0,ls=0.0,diis     3   -156.3713870730 -6.06D-07  3.18D-05  2.85D-06   670.9
- d= 0,ls=0.0,diis     4   -156.3713874264 -3.53D-07  9.27D-06  2.45D-07   671.2
- d= 0,ls=0.0,diis     5   -156.3713874551 -2.86D-08  3.09D-06  4.51D-08   671.5
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3713874613 -6.23D-09  4.19D-07  1.68D-10   671.7
- d= 0,ls=0.0,diis     7   -156.3713874613 -3.30D-11  1.26D-07  1.35D-11   672.0
+ d= 0,ls=0.0,diis     1   -156.3732084529 -2.76D+02  9.06D-05  2.20D-05   110.3
+ d= 0,ls=0.0,diis     2   -156.3732126464 -4.19D-06  4.26D-05  2.35D-06   110.3
+ d= 0,ls=0.0,diis     3   -156.3732127465 -1.00D-07  2.18D-05  1.69D-06   110.4
+ d= 0,ls=0.0,diis     4   -156.3732129603 -2.14D-07  4.72D-06  8.75D-08   110.4
 
 
-         Total DFT energy =     -156.371387461347
-      One electron energy =     -444.839106487494
-           Coulomb energy =      193.685291261128
-    Exchange-Corr. energy =      -24.587384946721
- Nuclear repulsion energy =      119.369812711741
+         Total DFT energy =     -156.373212960318
+      One electron energy =     -444.585278473120
+           Coulomb energy =      193.558446692300
+    Exchange-Corr. energy =      -24.589546876665
+ Nuclear repulsion energy =      119.243165697167
 
- Numeric. integr. density =       31.999982419263
+ Numeric. integr. density =       31.999995384887
 
-     Total iterative time =      2.3s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.010144D+01
-              MO Center=  1.3D+00, -6.5D-01,  3.4D-01, r^2= 3.2D-02
+ Vector    1  Occ=2.000000D+00  E=-1.013004D+01
+              MO Center=  1.7D-01, -1.7D-01,  9.1D-02, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985103   6 C  s         
+    10      0.985518   2 C  s                11      0.109944   2 C  s         
+    15     -0.094835   2 C  s                30      0.033061   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.039698D-01
-              MO Center=  5.0D-02,  1.7D-02,  2.1D-02, r^2= 1.8D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011300D+01
+              MO Center= -6.6D-01, -7.5D-02, -1.5D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.333308   2 C  s                45      0.243802  10 C  s         
-     6      0.233706   1 C  s                30      0.197443   6 C  s         
-    11      0.171227   2 C  s                10     -0.162076   2 C  s         
+     1      0.773944   1 C  s                40     -0.611890  10 C  s         
+     2      0.089702   1 C  s                 6     -0.079020   1 C  s         
+    41     -0.071565  10 C  s                45      0.064690  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.898787D-01
-              MO Center= -6.7D-01,  6.8D-02, -7.2D-02, r^2= 2.8D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011248D+01
+              MO Center= -3.4D-01,  3.8D-01, -3.5D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.507149   1 C  s                45     -0.406854  10 C  s         
-     1     -0.166283   1 C  s                 2      0.157405   1 C  s         
+    40      0.773198  10 C  s                 1      0.610955   1 C  s         
+    41      0.086821  10 C  s                45     -0.069045  10 C  s         
+     2      0.067961   1 C  s                 6     -0.052454   1 C  s         
+    10      0.027868   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.783289D-01
-              MO Center=  4.2D-01,  3.4D-02,  3.8D-02, r^2= 2.8D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010173D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.3D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.414057   6 C  s                45     -0.360794  10 C  s         
-     6     -0.212679   1 C  s                26      0.171131   6 C  s         
-    25     -0.162581   6 C  s                12      0.157387   2 C  px        
+    25      0.985086   6 C  s                26      0.106425   6 C  s         
+    30     -0.080891   6 C  s                15      0.025133   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.187872D-01
-              MO Center=  3.9D-01, -1.8D-01,  1.1D-01, r^2= 3.5D+00
+ Vector    5  Occ=2.000000D+00  E=-8.028754D-01
+              MO Center=  1.1D-01, -1.4D-01,  5.5D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468581   2 C  s                30     -0.284211   6 C  s         
-    45     -0.190893  10 C  s                 6     -0.185442   1 C  s         
-    27     -0.183941   6 C  px               43     -0.154483  10 C  py        
+    15      0.333118   2 C  s                 6      0.240027   1 C  s         
+    45      0.239252  10 C  s                30      0.198708   6 C  s         
+    11      0.171763   2 C  s                10     -0.162045   2 C  s         
+    26      0.113518   6 C  s                25     -0.102824   6 C  s         
+     1     -0.099695   1 C  s                40     -0.099733  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.520395D-01
-              MO Center=  4.1D-01, -2.0D-01,  1.3D-01, r^2= 3.2D+00
+ Vector    6  Occ=2.000000D+00  E=-6.902744D-01
+              MO Center= -4.6D-01,  9.9D-02, -2.1D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.248962   6 C  py                3     -0.173577   1 C  px        
-    32      0.159363   6 C  py               34     -0.159944   7 H  s         
-    13      0.153656   2 C  py        
+     6      0.468988   1 C  s                45     -0.454610  10 C  s         
+     1     -0.153729   1 C  s                40      0.148978  10 C  s         
+     2      0.145350   1 C  s                41     -0.140749  10 C  s         
+    13     -0.108054   2 C  py               23      0.094308   5 H  s         
+    51     -0.092364  12 H  s                19      0.086319   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.431065D-01
-              MO Center=  8.0D-02, -6.3D-02,  7.2D-02, r^2= 3.4D+00
+ Vector    7  Occ=2.000000D+00  E=-6.785300D-01
+              MO Center=  4.1D-01, -2.4D-01,  1.8D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.217131   1 C  py               27      0.204456   6 C  px        
-    12     -0.178124   2 C  px               42     -0.171771  10 C  px        
-     8      0.156424   1 C  py               23     -0.155020   5 H  s         
+    30      0.416861   6 C  s                45     -0.303820  10 C  s         
+     6     -0.279997   1 C  s                26      0.172877   6 C  s         
+    25     -0.163960   6 C  s                12      0.159941   2 C  px        
+    40      0.099306  10 C  s                34      0.095114   7 H  s         
+    41     -0.095472  10 C  s                36      0.094705   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.311113D-01
-              MO Center= -6.2D-01,  4.2D-01, -2.4D-01, r^2= 2.7D+00
+ Vector    8  Occ=2.000000D+00  E=-5.207749D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.242653  10 C  pz                5      0.219316   1 C  pz        
-    48      0.178145  10 C  pz                9      0.161079   1 C  pz        
-    38     -0.156443   9 H  s         
+    15      0.463808   2 C  s                30     -0.283048   6 C  s         
+     6     -0.186917   1 C  s                45     -0.185344  10 C  s         
+    27     -0.176758   6 C  px               43     -0.140435  10 C  py        
+     3      0.139699   1 C  px               11      0.138854   2 C  s         
+    10     -0.134528   2 C  s                34     -0.126907   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.842568D-01
-              MO Center= -8.8D-01,  3.2D-01, -2.8D-01, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.516429D-01
+              MO Center=  4.4D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.282334   1 C  pz               44     -0.242934  10 C  pz        
-     9      0.226078   1 C  pz               48     -0.194252  10 C  pz        
-    19     -0.181543   3 H  s                20     -0.167632   3 H  s         
-    38      0.165294   9 H  s         
+    28      0.214375   6 C  py                3     -0.174127   1 C  px        
+    13      0.160712   2 C  py               34     -0.145293   7 H  s         
+    27      0.142943   6 C  px               36      0.141794   8 H  s         
+    32      0.138513   6 C  py               12      0.117276   2 C  px        
+    35     -0.117394   7 H  s                42      0.117718  10 C  px        
 
- Vector   13  Occ=2.000000D+00  E=-3.702164D-01
-              MO Center= -2.9D-01, -3.5D-01,  1.6D-01, r^2= 3.8D+00
+ Vector   10  Occ=2.000000D+00  E=-4.435832D-01
+              MO Center=  1.7D-01, -1.8D-01,  9.6D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.229852   1 C  py               23     -0.192514   5 H  s         
-     8      0.184910   1 C  py               24     -0.181267   5 H  s         
-    42      0.173857  10 C  px               27     -0.171686   6 C  px        
-     3     -0.158442   1 C  px        
+     4      0.196423   1 C  py               12     -0.191038   2 C  px        
+    42     -0.190631  10 C  px               27      0.183691   6 C  px        
+    23     -0.152187   5 H  s                51     -0.148989  12 H  s         
+     8      0.140581   1 C  py               46     -0.140090  10 C  px        
+    16     -0.126306   2 C  px               30      0.124819   6 C  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.637888D-01
-              MO Center=  8.5D-02,  5.7D-01, -1.1D-01, r^2= 3.0D+00
+ Vector   11  Occ=2.000000D+00  E=-4.298067D-01
+              MO Center= -5.7D-01,  1.9D-01, -2.9D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.259243  10 C  px               12      0.240295   2 C  px        
-    46     -0.216380  10 C  px                3     -0.181934   1 C  px        
-    27     -0.181845   6 C  px               51     -0.162118  12 H  s         
-    52     -0.157378  12 H  s                16      0.151217   2 C  px        
+     5      0.212496   1 C  pz               44      0.212175  10 C  pz        
+     9      0.156518   1 C  pz               48      0.156658  10 C  pz        
+    19     -0.137818   3 H  s                38     -0.138473   9 H  s         
+    21      0.136498   4 H  s                14      0.135003   2 C  pz        
+    49      0.135601  11 H  s                 4      0.127651   1 C  py        
 
- Vector   15  Occ=2.000000D+00  E=-3.335821D-01
-              MO Center=  2.1D-01, -9.4D-02,  7.3D-02, r^2= 3.1D+00
+ Vector   12  Occ=2.000000D+00  E=-3.842135D-01
+              MO Center= -7.3D-01,  2.6D-01, -3.8D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.258937   2 C  py               43     -0.242464  10 C  py        
-    47     -0.187953  10 C  py                3     -0.183621   1 C  px        
-    17      0.177725   2 C  py                4     -0.166978   1 C  py        
-    28     -0.162175   6 C  py               35      0.157830   7 H  s         
+     5      0.238004   1 C  pz               44     -0.236169  10 C  pz        
+     9      0.190490   1 C  pz               48     -0.188870  10 C  pz        
+    38      0.164412   9 H  s                19     -0.162445   3 H  s         
+    21      0.160526   4 H  s                49     -0.158764  11 H  s         
+    39      0.149552   9 H  s                20     -0.147511   3 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.410487D-01
-              MO Center=  5.4D-01, -2.7D-01,  1.7D-01, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.691450D-01
+              MO Center=  5.3D-02, -1.0D-01,  2.9D-02, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.364629   6 C  pz               29      0.336575   6 C  pz        
-    18      0.302588   2 C  pz               14      0.294534   2 C  pz        
+    42      0.244887  10 C  px                4      0.195498   1 C  py        
+    46      0.192766  10 C  px               51      0.174669  12 H  s         
+    23     -0.173770   5 H  s                24     -0.164373   5 H  s         
+    52      0.164985  12 H  s                 8      0.154202   1 C  py        
+    28     -0.154328   6 C  py                5     -0.131372   1 C  pz        
 
- Vector   17  Occ=0.000000D+00  E= 3.509471D-02
-              MO Center=  4.6D-01, -2.5D-01,  1.5D-01, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.648574D-01
+              MO Center= -8.4D-02, -3.4D-02, -4.3D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.611413   6 C  pz               18      0.580632   2 C  pz        
-    14      0.356566   2 C  pz               20      0.328833   3 H  s         
-    29     -0.325304   6 C  pz               39      0.308213   9 H  s         
-    22     -0.207487   4 H  s                17      0.196138   2 C  py        
-    50     -0.190537  11 H  s                32     -0.185737   6 C  py        
+    12      0.227832   2 C  px                3     -0.203949   1 C  px        
+    27     -0.204884   6 C  px               42     -0.179308  10 C  px        
+     7     -0.157725   1 C  px               46     -0.153611  10 C  px        
+    16      0.143324   2 C  px               31     -0.112746   6 C  px        
+    50      0.112494  11 H  s                14      0.111599   2 C  pz        
 
- Vector   18  Occ=0.000000D+00  E= 1.184417D-01
-              MO Center= -2.9D-01,  2.0D-01, -8.6D-02, r^2= 6.2D+00
+ Vector   15  Occ=2.000000D+00  E=-3.344373D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.252130   1 C  s                45      1.197752  10 C  s         
-    52     -0.676938  12 H  s                22     -0.665650   4 H  s         
-    24     -0.662907   5 H  s                30      0.653009   6 C  s         
-    50     -0.631489  11 H  s                20     -0.611777   3 H  s         
-    39     -0.603188   9 H  s                37     -0.557503   8 H  s         
+    13      0.227185   2 C  py               43     -0.220418  10 C  py        
+     3     -0.204718   1 C  px               47     -0.172257  10 C  py        
+    12      0.157932   2 C  px                7     -0.156779   1 C  px        
+    17      0.156690   2 C  py               35      0.153605   7 H  s         
+    37     -0.153789   8 H  s                 4     -0.149856   1 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.574703D-01
-              MO Center= -1.7D-01,  4.1D-01, -8.8D-02, r^2= 5.7D+00
+ Vector   16  Occ=2.000000D+00  E=-2.416531D-01
+              MO Center=  5.9D-01, -3.7D-01,  2.9D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52     -0.865131  12 H  s                46      0.824816  10 C  px        
-    22      0.687733   4 H  s                24     -0.688022   5 H  s         
-    50      0.687914  11 H  s                39      0.627547   9 H  s         
-    37     -0.610004   8 H  s                20      0.541989   3 H  s         
-     8     -0.520010   1 C  py                7      0.495692   1 C  px        
+    33      0.323388   6 C  pz               29      0.298418   6 C  pz        
+    18      0.265551   2 C  pz               14      0.262590   2 C  pz        
+    32      0.187836   6 C  py               28      0.173667   6 C  py        
+    13      0.155878   2 C  py               17      0.155978   2 C  py        
+    20      0.125806   3 H  s                39      0.126193   9 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.669379D-01
-              MO Center=  4.2D-01, -5.5D-01,  2.6D-01, r^2= 5.2D+00
+ Vector   17  Occ=0.000000D+00  E= 3.562084D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.057049   7 H  s                37     -0.856096   8 H  s         
-    32      0.747056   6 C  py               24      0.671101   5 H  s         
-     8      0.637960   1 C  py                6      0.485265   1 C  s         
-    45     -0.460869  10 C  s                22     -0.423046   4 H  s         
-    52     -0.390696  12 H  s                50      0.388672  11 H  s         
+    33     -0.546353   6 C  pz               18      0.523222   2 C  pz        
+    14      0.318591   2 C  pz               32     -0.318188   6 C  py        
+    17      0.311264   2 C  py               29     -0.292800   6 C  pz        
+    39      0.268585   9 H  s                20      0.266217   3 H  s         
+    22     -0.255774   4 H  s                50     -0.251476  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.831810D-01
-              MO Center= -7.6D-01,  2.4D-01, -2.5D-01, r^2= 6.0D+00
+ Vector   18  Occ=0.000000D+00  E= 1.200128D-01
+              MO Center= -1.9D-01,  1.7D-02, -1.0D-01, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.720046   1 C  s                45     -1.576295  10 C  s         
-    24     -0.874682   5 H  s                39      0.845737   9 H  s         
-    20     -0.818251   3 H  s                50      0.712061  11 H  s         
-    22     -0.695135   4 H  s                52      0.688211  12 H  s         
-    47     -0.285163  10 C  py                7     -0.256501   1 C  px        
+     6      1.240896   1 C  s                45      1.234362  10 C  s         
+    52     -0.695817  12 H  s                24     -0.688346   5 H  s         
+    30      0.661765   6 C  s                22     -0.628127   4 H  s         
+    20     -0.624304   3 H  s                50     -0.624718  11 H  s         
+    39     -0.619057   9 H  s                37     -0.532390   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.880144D-01
-              MO Center=  3.0D-01, -4.6D-02, -1.7D-01, r^2= 5.9D+00
+ Vector   19  Occ=0.000000D+00  E= 1.580642D-01
+              MO Center= -2.2D-01,  1.1D-01, -1.5D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.296417   6 C  s                37     -0.832351   8 H  s         
-    39      0.809099   9 H  s                35     -0.777469   7 H  s         
-    45     -0.758846  10 C  s                48      0.576317  10 C  pz        
-    20      0.572973   3 H  s                52      0.571130  12 H  s         
-    22     -0.546167   4 H  s                24      0.538473   5 H  s         
+    52      0.805581  12 H  s                46     -0.797723  10 C  px        
+    24      0.762754   5 H  s                50     -0.671902  11 H  s         
+    39     -0.668081   9 H  s                22     -0.656266   4 H  s         
+    20     -0.630965   3 H  s                 8      0.523738   1 C  py        
+    37      0.499120   8 H  s                 7     -0.444820   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 1.999068D-01
-              MO Center= -3.5D-01, -2.1D-01,  1.3D-01, r^2= 5.7D+00
+ Vector   20  Occ=0.000000D+00  E= 1.660995D-01
+              MO Center=  5.7D-01, -4.5D-01,  3.4D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.202722   6 C  s                 9     -0.913246   1 C  pz        
-    20     -0.889863   3 H  s                22      0.875587   4 H  s         
-    35     -0.761262   7 H  s                37     -0.598906   8 H  s         
-    45     -0.599304  10 C  s                50      0.586210  11 H  s         
-    48     -0.541255  10 C  pz               52      0.476271  12 H  s         
+    35      0.987252   7 H  s                37     -0.926108   8 H  s         
+    32      0.651710   6 C  py                6      0.547254   1 C  s         
+    24      0.547591   5 H  s                45     -0.546979  10 C  s         
+     8      0.513173   1 C  py               52     -0.468114  12 H  s         
+    31      0.418560   6 C  px               46      0.407821  10 C  px        
 
- Vector   24  Occ=0.000000D+00  E= 2.051627D-01
-              MO Center= -8.1D-01,  7.5D-01, -3.7D-01, r^2= 4.5D+00
+ Vector   21  Occ=0.000000D+00  E= 1.832125D-01
+              MO Center= -5.8D-01,  1.5D-01, -2.9D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50     -1.118013  11 H  s                39      1.044019   9 H  s         
-    48      0.952312  10 C  pz               20     -0.892181   3 H  s         
-    22      0.800595   4 H  s                 9     -0.764749   1 C  pz        
-    47      0.412825  10 C  py               45      0.319709  10 C  s         
-    30     -0.296749   6 C  s                52     -0.287100  12 H  s         
+     6      1.656298   1 C  s                45     -1.619019  10 C  s         
+    24     -0.840005   5 H  s                52      0.795253  12 H  s         
+    39      0.767718   9 H  s                20     -0.759656   3 H  s         
+    22     -0.751721   4 H  s                50      0.739319  11 H  s         
+     7     -0.311262   1 C  px               47     -0.307718  10 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.343484D-01
-              MO Center=  1.6D-01,  3.6D-02,  1.1D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.941672D-01
+              MO Center=  1.1D+00, -6.0D-01,  4.4D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52     -1.046580  12 H  s                24      1.010638   5 H  s         
-    46      0.868537  10 C  px               35     -0.762272   7 H  s         
-     8      0.745967   1 C  py               37      0.713089   8 H  s         
-    22     -0.616810   4 H  s                50      0.559550  11 H  s         
-    32     -0.510219   6 C  py               45      0.506109  10 C  s         
+    30      1.792520   6 C  s                35     -1.070376   7 H  s         
+    37     -1.050091   8 H  s                45     -0.837375  10 C  s         
+     6     -0.747724   1 C  s                52      0.704676  12 H  s         
+    24      0.692453   5 H  s                39      0.362444   9 H  s         
+    16     -0.337165   2 C  px               18     -0.299894   2 C  pz        
 
- Vector   26  Occ=0.000000D+00  E= 2.512373D-01
-              MO Center= -3.4D-01,  1.1D-01, -7.7D-02, r^2= 3.6D+00
+ Vector   23  Occ=0.000000D+00  E= 1.977939D-01
+              MO Center= -7.6D-01,  2.5D-01, -2.9D-01, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.823087   2 C  s                 6     -1.112383   1 C  s         
-    45     -1.031129  10 C  s                 7     -0.991975   1 C  px        
-    47      0.995746  10 C  py               30     -0.729915   6 C  s         
-    16     -0.631969   2 C  px                8     -0.518782   1 C  py        
-    46      0.337284  10 C  px               31      0.302546   6 C  px        
+    22     -0.941716   4 H  s                20      0.923656   3 H  s         
+    50     -0.916219  11 H  s                 9      0.857074   1 C  pz        
+    39      0.858027   9 H  s                48      0.793905  10 C  pz        
+    47      0.475301  10 C  py                8      0.451430   1 C  py        
+    30     -0.452339   6 C  s                18     -0.424317   2 C  pz        
 
- Vector   27  Occ=0.000000D+00  E= 3.445400D-01
-              MO Center=  2.3D-01, -2.1D-02,  3.8D-02, r^2= 4.8D+00
+ Vector   24  Occ=0.000000D+00  E= 2.039110D-01
+              MO Center= -9.0D-01,  3.9D-01, -4.9D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.905835   2 C  py               32     -1.279587   6 C  py        
-     7      1.268442   1 C  px               47      1.243965  10 C  py        
-    16      1.221926   2 C  px               37      1.143101   8 H  s         
-    45     -1.144432  10 C  s                 6      1.074337   1 C  s         
-    35     -1.075610   7 H  s                31     -0.655886   6 C  px        
+    50      1.014396  11 H  s                39     -1.005285   9 H  s         
+    20      0.981326   3 H  s                22     -0.968169   4 H  s         
+    48     -0.804039  10 C  pz                9      0.785263   1 C  pz        
+    47     -0.499493  10 C  py                8      0.462794   1 C  py        
+    44     -0.207724  10 C  pz                5      0.204329   1 C  pz        
 
- Vector   28  Occ=0.000000D+00  E= 4.305685D-01
-              MO Center=  1.0D+00, -5.2D-01,  2.8D-01, r^2= 3.4D+00
+ Vector   25  Occ=0.000000D+00  E= 2.354567D-01
+              MO Center=  2.5D-01, -1.6D-01,  1.1D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.888267   6 C  s                16      2.681115   2 C  px        
-    31      2.478318   6 C  px               15      2.299050   2 C  s         
-    17     -1.383020   2 C  py               32     -1.310488   6 C  py        
-     8      0.914893   1 C  py               46     -0.791925  10 C  px        
-    52      0.628394  12 H  s                18      0.623737   2 C  pz        
+    52     -1.066162  12 H  s                24      1.040188   5 H  s         
+    46      0.878298  10 C  px               37      0.757916   8 H  s         
+    35     -0.731770   7 H  s                 8      0.590076   1 C  py        
+     7     -0.534890   1 C  px               22     -0.515568   4 H  s         
+    50      0.496903  11 H  s                32     -0.486509   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.507774D-01
-              MO Center= -4.6D-01,  2.1D-01, -9.3D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.490098D-01
+              MO Center= -2.4D-01,  1.5D-02, -1.1D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.616369   1 C  py               46     -0.573295  10 C  px        
-     4     -0.484733   1 C  py               42      0.442394  10 C  px        
-    23      0.371793   5 H  s                51      0.348851  12 H  s         
-    27     -0.339332   6 C  px               47     -0.332800  10 C  py        
-    43      0.271364  10 C  py               15     -0.259925   2 C  s         
+    15      2.845750   2 C  s                 6     -1.104877   1 C  s         
+    45     -1.068659  10 C  s                47      0.934127  10 C  py        
+     7     -0.906577   1 C  px               30     -0.692888   6 C  s         
+     8     -0.602567   1 C  py               16     -0.594631   2 C  px        
+    48     -0.517483  10 C  pz               18     -0.301403   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.449619D-01
+              MO Center=  2.5D-01, -2.0D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.810174   2 C  py                7      1.304673   1 C  px        
+    16      1.268085   2 C  px               32     -1.143102   6 C  py        
+     6      1.125361   1 C  s                45     -1.120060  10 C  s         
+    37      1.109254   8 H  s                47      1.112824  10 C  py        
+    35     -1.097802   7 H  s                18     -0.801416   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.363897D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.853538   6 C  s                16     -2.544703   2 C  px        
+    31     -2.379192   6 C  px               15     -2.332176   2 C  s         
+    18     -1.248097   2 C  pz               17      1.203454   2 C  py        
+    33     -1.162795   6 C  pz               32      1.144170   6 C  py        
+     8     -0.839386   1 C  py               46      0.812627  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.486282D-01
+              MO Center= -3.8D-01,  9.1D-02, -1.9D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.629904  10 C  px                8      0.580141   1 C  py        
+    42      0.472151  10 C  px                4     -0.453588   1 C  py        
+    23      0.364003   5 H  s                 9     -0.361349   1 C  pz        
+    51      0.359986  12 H  s                27     -0.292849   6 C  px        
+     5      0.269344   1 C  pz               15     -0.265104   2 C  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.923062D-01
+              MO Center= -5.3D-02, -1.6D-01,  2.8D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.911262   1 C  px               47      0.622922  10 C  py        
+    32     -0.606097   6 C  py                3     -0.578442   1 C  px        
+    48     -0.437257  10 C  pz               31     -0.421999   6 C  px        
+    43     -0.412451  10 C  py               46     -0.398073  10 C  px        
+    17      0.362190   2 C  py               16      0.324070   2 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.018927D-01
+              MO Center=  3.5D-01, -2.6D-01,  1.6D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.549799   6 C  pz                9      0.517747   1 C  pz        
+    33      0.483502   6 C  pz               14     -0.468742   2 C  pz        
+    48      0.462566  10 C  pz               47      0.367387  10 C  py        
+    28     -0.293638   6 C  py               13     -0.288779   2 C  py        
+    32      0.286554   6 C  py                5     -0.267213   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.102989D-01
+              MO Center= -6.5D-02,  6.7D-02, -8.5D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.876747   2 C  px               47     -0.855463  10 C  py        
+     7      0.738373   1 C  px               15     -0.722451   2 C  s         
+     8      0.581915   1 C  py               43      0.554054  10 C  py        
+     3     -0.547025   1 C  px               48      0.528985  10 C  pz        
+    30     -0.514288   6 C  s                18      0.462802   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.680354D-01
+              MO Center= -3.6D-01,  8.0D-02, -1.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.884348   1 C  pz               48     -0.882127  10 C  pz        
+     8      0.529658   1 C  py                5     -0.515892   1 C  pz        
+    44      0.517994  10 C  pz               47     -0.517606  10 C  py        
+    19      0.325210   3 H  s                38     -0.325319   9 H  s         
+    21     -0.319773   4 H  s                49      0.313708  11 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.129256D-01
+              MO Center=  7.2D-01, -4.2D-01,  3.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.833318   6 C  pz               29     -0.724808   6 C  pz        
+    32      0.496141   6 C  py               18     -0.477434   2 C  pz        
+    28     -0.432277   6 C  py               14      0.412411   2 C  pz        
+    17     -0.311420   2 C  py               13      0.251642   2 C  py        
+    38     -0.246681   9 H  s                19     -0.243081   3 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.423805D-01
+              MO Center= -1.9D-02, -9.8D-02,  5.6D-03, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.043911   2 C  py               47      0.808434  10 C  py        
+     7      0.711284   1 C  px               16      0.679224   2 C  px        
+    13     -0.627664   2 C  py                8      0.502308   1 C  py        
+    48     -0.464665  10 C  pz               18     -0.460672   2 C  pz        
+    23      0.395945   5 H  s                51     -0.385503  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.489955D-01
+              MO Center=  1.3D+00, -7.0D-01,  6.4D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.671597   8 H  s                31      0.666864   6 C  px        
+    34     -0.612149   7 H  s                30      0.519102   6 C  s         
+    27     -0.473423   6 C  px               12     -0.445445   2 C  px        
+     7      0.440108   1 C  px               46      0.322002  10 C  px        
+    33      0.320234   6 C  pz               32     -0.289489   6 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 9.008880D-01
+              MO Center= -1.1D-01, -1.5D-02, -4.7D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.783085   2 C  px               30     -1.463522   6 C  s         
+    46     -1.143152  10 C  px               18      1.026226   2 C  pz        
+     6      0.805488   1 C  s                 8      0.794167   1 C  py        
+    45      0.790939  10 C  s                17     -0.765327   2 C  py        
+     9     -0.731999   1 C  pz               24      0.603566   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.302438D-01
+              MO Center= -1.3D-01, -2.3D-02, -7.7D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.211813  10 C  pz                9      1.174087   1 C  pz        
+    18     -1.156597   2 C  pz                8      0.822069   1 C  py        
+    17     -0.804480   2 C  py               47      0.746089  10 C  py        
+    50     -0.584811  11 H  s                22     -0.581037   4 H  s         
+    14      0.544596   2 C  pz               39      0.516321   9 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.723559D-01
+              MO Center= -5.7D-01,  1.9D-01, -2.9D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.962502   2 C  px               30     -0.769199   6 C  s         
+    46     -0.502715  10 C  px               18      0.495904   2 C  pz        
+    38      0.494433   9 H  s                19      0.491045   3 H  s         
+    21      0.488850   4 H  s                49      0.489414  11 H  s         
+    17     -0.466132   2 C  py                8      0.457233   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.939468D-01
+              MO Center=  1.1D-01, -1.3D-01,  4.0D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.324493  10 C  px               17     -1.054475   2 C  py        
+     8      0.933128   1 C  py               24      0.771936   5 H  s         
+    52     -0.774172  12 H  s                16     -0.748783   2 C  px        
+     6     -0.708155   1 C  s                 9     -0.709935   1 C  pz        
+    35      0.701089   7 H  s                37     -0.699551   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043831D+00
+              MO Center= -7.3D-01,  2.5D-01, -3.8D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.677493   2 C  pz               20      0.676793   3 H  s         
+    50     -0.645487  11 H  s                39      0.639916   9 H  s         
+    22     -0.624150   4 H  s                19     -0.574502   3 H  s         
+    38     -0.566344   9 H  s                21      0.559615   4 H  s         
+    49      0.558425  11 H  s                14     -0.382546   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.052981D+00
+              MO Center=  9.4D-01, -5.4D-01,  4.8D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.453187   6 C  py               35      1.314242   7 H  s         
+    37     -1.302203   8 H  s                31      0.976776   6 C  px        
+    46     -0.764691  10 C  px               28     -0.723469   6 C  py        
+    33     -0.626338   6 C  pz                8     -0.553049   1 C  py        
+    24     -0.504606   5 H  s                52      0.494713  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077212D+00
+              MO Center= -9.9D-01,  3.8D-01, -5.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.977470   3 H  s                39     -0.979001   9 H  s         
+    50      0.947055  11 H  s                22     -0.939877   4 H  s         
+    38      0.601878   9 H  s                 9      0.592449   1 C  pz        
+    19     -0.594176   3 H  s                48     -0.579668  10 C  pz        
+    49     -0.572769  11 H  s                21      0.568640   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.086053D+00
+              MO Center= -9.3D-02, -8.3D-02,  1.6D-03, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.780047   5 H  s                51     -0.754736  12 H  s         
+    24     -0.592488   5 H  s                32     -0.574919   6 C  py        
+    52      0.561039  12 H  s                17     -0.513180   2 C  py        
+    46      0.442124  10 C  px               31     -0.415337   6 C  px        
+    16     -0.386234   2 C  px                7     -0.375309   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110227D+00
+              MO Center=  3.1D-01, -2.1D-01,  1.4D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.942614   5 H  s                52      0.940651  12 H  s         
+    51     -0.771741  12 H  s                23     -0.753804   5 H  s         
+    31      0.658487   6 C  px               37     -0.637166   8 H  s         
+    35     -0.612899   7 H  s                27     -0.409633   6 C  px        
+    30      0.397600   6 C  s                 6     -0.327430   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.144430D+00
+              MO Center= -6.6D-01,  2.7D-01, -3.6D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.840574  12 H  s                 8      0.803272   1 C  py        
+    24      0.796533   5 H  s                47      0.741581  10 C  py        
+    46      0.628402  10 C  px               45      0.557815  10 C  s         
+     6     -0.543319   1 C  s                19     -0.485487   3 H  s         
+    21     -0.484994   4 H  s                49      0.485844  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167324D+00
+              MO Center=  2.6D-01, -2.1D-01,  1.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.736553   2 C  px               30     -1.653988   6 C  s         
+    31      1.393120   6 C  px               18      1.352820   2 C  pz        
+    17     -1.321162   2 C  py               35     -0.728585   7 H  s         
+    37     -0.727873   8 H  s                15      0.717143   2 C  s         
+     6      0.675686   1 C  s                33      0.677926   6 C  pz        
+
+ Vector   48  Occ=0.000000D+00  E= 1.423253D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.283667   6 C  s                26     -1.248555   6 C  s         
+    11     -0.930527   2 C  s                15      0.905112   2 C  s         
+    16     -0.785409   2 C  px               37     -0.611063   8 H  s         
+    35     -0.603839   7 H  s                 2     -0.541605   1 C  s         
+    41     -0.542753  10 C  s                45      0.519285  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.514746D+00
+              MO Center=  6.5D-01, -4.1D-01,  3.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.101932   2 C  py               16      2.179663   2 C  px        
+    32     -2.180138   6 C  py               31     -1.478018   6 C  px        
+    45     -1.397609  10 C  s                 6      1.366325   1 C  s         
+    18     -1.365056   2 C  pz               33      0.968941   6 C  pz        
+     7      0.867923   1 C  px               35     -0.744732   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742918D+00
+              MO Center=  4.4D-01, -2.8D-01,  2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.741867   6 C  s                 6     -1.914523   1 C  s         
+    45     -1.876348  10 C  s                15     -1.812109   2 C  s         
+    16     -1.675377   2 C  px               26     -1.314471   6 C  s         
+    31     -0.952070   6 C  px               41      0.946336  10 C  s         
+     2      0.933122   1 C  s                18     -0.786099   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.912464D+00
+              MO Center=  3.6D-02, -9.3D-02,  1.4D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.932922   2 C  s                45     -2.714043  10 C  s         
+     6     -2.670041   1 C  s                30     -2.168709   6 C  s         
+    11     -1.620740   2 C  s                41      0.966675  10 C  s         
+     2      0.953100   1 C  s                 7     -0.609014   1 C  px        
+    31      0.572671   6 C  px               52      0.500058  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.033200D+00
+              MO Center= -5.1D-01,  1.5D-01, -2.5D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.077828   1 C  s                45     -4.030942  10 C  s         
+    17      2.239388   2 C  py               16      1.593471   2 C  px        
+     2     -1.498199   1 C  s                41      1.482824  10 C  s         
+    18     -0.985237   2 C  pz               32     -0.866655   6 C  py        
+     7      0.757210   1 C  px               47      0.721600  10 C  py        
 
 
  center of mass
  --------------
- x =   0.01734319 y =   0.01184500 z =   0.04218150
+ x =   0.16572456 y =  -0.23978190 z =   0.07996660
 
  moments of inertia (a.u.)
  ------------------
-         207.974290042501         -12.967301228727         -11.333057100513
-         -12.967301228727         225.301252710556          54.226485128435
-         -11.333057100513          54.226485128435         372.259455887505
+         216.706657417743         -23.015053262331         -23.962865784231
+         -23.015053262331         250.965690357182          79.267442693076
+         -23.962865784231          79.267442693076         341.091177927453
 
      Multipole analysis of the density
      ---------------------------------
@@ -94071,19 +163862,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.172024      0.246405      0.246405     -0.664834
-     1   0 1 0      0.062192     -0.456257     -0.456257      0.974705
-     1   0 0 1     -0.111130     -0.401411     -0.401411      0.691692
+     1   1 0 0     -0.161311     -2.145079     -2.145079      4.128846
+     1   0 1 0      0.073263      3.591604      3.591604     -7.109945
+     1   0 0 1     -0.089044     -1.007759     -1.007759      1.926475
 
-     2   2 0 0    -19.017505    -72.605533    -72.605533    126.193561
-     2   1 1 0      0.182288     -4.476007     -4.476007      9.134303
-     2   1 0 1     -0.011639     -3.284709     -3.284709      6.557779
-     2   0 2 0    -19.124994    -67.779403    -67.779403    116.433812
-     2   0 1 1     -0.464983     16.818570     16.818570    -34.102122
-     2   0 0 2    -20.777284    -21.988059    -21.988059     23.198834
+     2   2 0 0    -19.114025    -70.760902    -70.760902    122.407780
+     2   1 1 0      0.300427     -7.072259     -7.072259     14.444945
+     2   1 0 1      0.198475     -7.256920     -7.256920     14.712314
+     2   0 2 0    -19.413804    -61.136587    -61.136587    102.859370
+     2   0 1 1     -0.805666     24.841871     24.841871    -50.489409
+     2   0 0 2    -20.377037    -32.180568    -32.180568     43.984099
 
 
- Parallel integral file used      21 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -94104,196 +163956,197 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.385122  -1.363127   0.278049   -0.001200   0.000599  -0.000654
-   2 C       0.177101  -0.067573   0.190158   -0.000071   0.000915   0.003589
-   3 H      -3.176886  -1.517042  -1.644346   -0.001955  -0.000493  -0.001972
-   4 H      -3.745064  -0.260513   1.397189   -0.001817   0.001222  -0.000638
-   5 H      -2.231301  -3.266746   1.067361    0.000957   0.000177  -0.000755
-   6 C       2.372293  -1.220505   0.641806    0.000972   0.000930  -0.000483
-   7 H       2.471854  -3.188092   1.215249   -0.001148  -0.000585  -0.000752
-   8 H       4.139793  -0.204407   0.358525    0.000503   0.003282  -0.003108
-   9 H      -0.462707   2.435210  -2.819772    0.000784  -0.007083   0.000697
-  10 C       0.111611   2.597741  -0.829871    0.001348  -0.000925   0.002694
-  11 H      -1.276276   3.770722   0.167736    0.000479   0.000337   0.000834
-  12 H       1.960460   3.526354  -0.731103    0.001148   0.001622   0.000549
+   1 C      -2.240332  -1.572381   0.354415    0.000225   0.000227   0.000040
+   2 C       0.327043  -0.316534   0.172986   -0.000527   0.000077   0.000106
+   3 H      -2.966234  -1.991248  -1.543633    0.000360   0.000308   0.000223
+   4 H      -3.607770  -0.307071   1.268325   -0.000072  -0.000028  -0.000259
+   5 H      -2.149286  -3.335455   1.428895   -0.000055   0.000126  -0.000162
+   6 C       2.408547  -1.311655   1.191733   -0.000284   0.000049   0.000190
+   7 H       2.378052  -3.088958   2.217601    0.000623  -0.000357  -0.000011
+   8 H       4.231151  -0.384943   1.020204   -0.000101   0.000016  -0.000260
+   9 H      -0.250714   1.829290  -3.248471    0.000152  -0.000108   0.000075
+  10 C       0.366451   2.146116  -1.292196   -0.000070  -0.000258   0.000306
+  11 H      -0.936572   3.523318  -0.449833    0.000242   0.000087  -0.000288
+  12 H       2.259967   2.971846  -1.328243   -0.000491  -0.000137   0.000041
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.12   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
-string: finished bead   9 energy=       -156.371387
- string: sum0,sum0_old=   2.7403201352770849E-002   2.8227213777698289E-002                    1 T  0.10000000000000001                         8
-@zts    10 0.016284 0.271587   -156.3732432   -156.2302802   -156.3732427   -156.2302802   -156.3340943
+ string: finished bead   9 energy=       -156.373213
+ string: sum0,sum0_old=   6.6933978198825542E-004   6.7702601385309527E-004                    2 T  0.50000000000000000                        10
+ string: gmax,grms,xrms,xmax=   1.4540849418197735E-002   1.3635531424149188E-003   1.0999341647121551E-003   2.5405001435932426E-002
+ string: switching to damped Verlet, stepsize=  0.10000000000000001     
+@zts    10   0.001100   0.025405   -156.3659875   -156.3728458   -156.3732425   -156.3659875   -156.3717296    110.6
  string: Path Energy #                   10
- string:                     1  -156.37324321769617     
- string:                     2  -156.37140634245708     
- string:                     3  -156.36428630952290     
- string:                     4  -156.33095162314697     
- string:                     5  -156.23264485223240     
- string:                     6  -156.23028016634015     
- string:                     7  -156.32930523919185     
- string:                     8  -156.36419508552336     
- string:                     9  -156.37138746134661     
- string:                    10  -156.37324274697954     
+ string:                     1  -156.36598746779262     
+ string:                     2  -156.36945578497182     
+ string:                     3  -156.37139781205457     
+ string:                     4  -156.37236014475656     
+ string:                     5  -156.37265320670519     
+ string:                     6  -156.37284577468006     
+ string:                     7  -156.37300774540478     
+ string:                     8  -156.37313209256061     
+ string:                     9  -156.37321296031752     
+ string:                    10  -156.37324254913509     
 @zts The string calculation failed to converge
 
-@zts Bead number    1  Potential Energy =    -156.373243217696
+@zts Bead number    1  Potential Energy =    -156.365987467793
     12
  geometry
- C                    -1.30028093    -0.63475115     0.11691088
- C                     0.00517423     0.12934337     0.00190195
- H                    -1.45489760    -1.26555305    -0.76883270
- H                    -2.15285300     0.04372850     0.21470126
- H                    -1.28003379    -1.29948974     0.99101667
- C                     1.24558384    -0.73286313    -0.13689478
- H                     1.34805625    -1.39992029     0.72964332
- H                     2.14976688    -0.12206815    -0.21537552
- H                     1.17354498    -1.36771586    -1.03027359
- C                     0.05849751     1.46264069     0.02137145
- H                    -0.83738058     2.06780239     0.12133571
- H                     0.99994910     1.99699751    -0.06195212
-@zts Bead number    2  Potential Energy =    -156.371406342457
+ C                    -1.19645467    -0.81989131     0.18849626
+ C                     0.15941523    -0.14821502     0.14367833
+ H                    -1.53596141    -1.10813998    -0.81920977
+ H                    -1.95277417    -0.14040466     0.59752541
+ H                    -1.15438327    -1.71887329     0.80374704
+ C                     1.27954767    -0.69749816     0.59607088
+ H                     1.26391817    -1.62125731     1.15117216
+ H                     2.22916982    -0.18692799     0.47698913
+ H                     0.03211744     0.72364512    -1.64316461
+ C                     0.19788206     1.13024227    -0.63721439
+ H                    -0.54671765     1.85323064    -0.26407408
+ H                     1.17936761     1.61224079    -0.61046384
+@zts Bead number    2  Potential Energy =    -156.369455784972
     12
  geometry
- C                    -1.29705986    -0.65737682     0.14191947
- C                    -0.00546753     0.13457474     0.07996387
- H                    -1.45350379    -1.19893685    -0.80491113
- H                    -2.15339633     0.00030146     0.30721435
- H                    -1.25868676    -1.41532354     0.93600551
- C                     1.23061970    -0.70932720    -0.10784516
- H                     1.30040167    -1.50663992     0.64147378
- H                     2.14852381    -0.11431320    -0.07511554
- H                     1.13736333    -1.16877454    -1.09987309
- C                     0.05941970     1.46414495     0.01827160
- H                    -0.82726035     2.08693621     0.06241586
- H                     1.02153637     1.95182164    -0.12243641
-@zts Bead number    3  Potential Energy =    -156.364286309523
+ C                    -1.19628769    -0.81986795     0.19124332
+ C                     0.16072657    -0.14938840     0.14408683
+ H                    -1.53000342    -1.10099627    -0.82015598
+ H                    -1.95435909    -0.13981678     0.59845370
+ H                    -1.15974557    -1.72302158     0.80236760
+ C                     1.27992044    -0.69548361     0.60840647
+ H                     1.27208643    -1.63303624     1.14472359
+ H                     2.23143201    -0.18940609     0.47875132
+ H                     0.01245736     0.77958025    -1.66695924
+ C                     0.19860344     1.12874609    -0.64476507
+ H                    -0.55393575     1.84697075    -0.28883179
+ H                     1.17828553     1.61360867    -0.61062774
+@zts Bead number    3  Potential Energy =    -156.371397812055
     12
  geometry
- C                    -1.29502824    -0.67675882     0.15963977
- C                    -0.01707418     0.14256460     0.16056746
- H                    -1.46809417    -1.12043602    -0.83901159
- H                    -2.14946519    -0.04538285     0.40442852
- H                    -1.23279562    -1.52032693     0.86113279
- C                     1.21904421    -0.67878383    -0.07227817
- H                     1.26014766    -1.58156610     0.54795553
- H                     2.14787637    -0.11519694     0.05539305
- H                     1.08113685    -0.91145736    -1.13316018
- C                     0.05949683     1.46428607     0.01790977
- H                    -0.81794076     2.09851228     0.02569181
- H                     1.03736744     1.91148963    -0.16659316
-@zts Bead number    4  Potential Energy =    -156.330951623147
+ C                    -1.19465845    -0.82007710     0.19432510
+ C                     0.16243540    -0.15100769     0.14023838
+ H                    -1.52063547    -1.09527954    -0.81970471
+ H                    -1.95455429    -0.13986083     0.59881678
+ H                    -1.16538645    -1.72576681     0.80335005
+ C                     1.28007670    -0.69502244     0.61640437
+ H                     1.28330293    -1.64294472     1.13879314
+ H                     2.23415012    -0.19492782     0.48238955
+ H                     0.00210472     0.83093239    -1.69031672
+ C                     0.19773223     1.12959778    -0.65392465
+ H                    -0.56228822     1.84379149    -0.31212485
+ H                     1.17483264     1.61793421    -0.60923570
+@zts Bead number    4  Potential Energy =    -156.372360144757
     12
  geometry
- C                    -1.28967206    -0.68667630     0.15857746
- C                    -0.02538211     0.15722167     0.20645821
- H                    -1.52137227    -1.03783517    -0.86744484
- H                    -2.11842736    -0.07429751     0.50498288
- H                    -1.19558394    -1.59190035     0.77537609
- C                     1.22197491    -0.64798013    -0.03738889
- H                     1.24221353    -1.61254854     0.50877835
- H                     2.15409756    -0.10989251     0.16293752
- H                     0.90761035    -0.49837615    -1.08745092
- C                     0.05404515     1.46886848    -0.01692226
- H                    -0.81793418     2.09842632     0.02564335
- H                     1.04144446     1.90639114    -0.18722463
-@zts Bead number    5  Potential Energy =    -156.232644852232
+ C                    -1.19407499    -0.82055480     0.19574521
+ C                     0.16402166    -0.15440004     0.13397732
+ H                    -1.51315842    -1.08506424    -0.82136514
+ H                    -1.95298029    -0.13959274     0.60176027
+ H                    -1.17223114    -1.73050477     0.80022988
+ C                     1.27805479    -0.69708354     0.62662490
+ H                     1.29127940    -1.65311526     1.13977069
+ H                     2.23562769    -0.20275774     0.49617864
+ H                    -0.01069518     0.88562089    -1.71125926
+ C                     0.19643969     1.13280020    -0.66256225
+ H                    -0.56422721     1.84611627    -0.32227129
+ H                     1.17395717     1.61826475    -0.60934038
+@zts Bead number    5  Potential Energy =    -156.372653206705
     12
  geometry
- C                    -1.29009198    -0.69017514     0.15519720
- C                     0.01155725     0.11428222     0.14042664
- H                    -1.58240983    -1.01862719    -0.85541571
- H                    -2.08266407    -0.05308232     0.54690252
- H                    -1.19646524    -1.59095461     0.77369948
- C                     1.25537815    -0.67831910     0.06206956
- H                     1.26430626    -1.65569721     0.58287100
- H                     2.17872762    -0.10852781     0.15978165
- H                     0.59356930    -0.09517395    -1.07844679
- C                     0.05331949     1.45960325    -0.11109329
- H                    -0.82044276     2.06302354     0.03357738
- H                     1.03491183     1.92663982    -0.18160979
-@zts Bead number    6  Potential Energy =    -156.230280166340
+ C                    -1.19381962    -0.82187909     0.19499646
+ C                     0.16507529    -0.15761847     0.12337711
+ H                    -1.52159236    -1.07548559    -0.82148435
+ H                    -1.94592734    -0.14076974     0.61403996
+ H                    -1.16962351    -1.73689169     0.79256816
+ C                     1.27733257    -0.69624537     0.62787101
+ H                     1.29187214    -1.65332340     1.14246266
+ H                     2.23646624    -0.20299307     0.50125281
+ H                    -0.04232135     0.91758164    -1.72322893
+ C                     0.19280926     1.13382415    -0.67266130
+ H                    -0.55534168     1.85066443    -0.31282912
+ H                     1.17598981     1.60855578    -0.63062203
+@zts Bead number    6  Potential Energy =    -156.372845774680
     12
  geometry
- C                    -1.28630318    -0.69661418     0.15617997
- C                     0.07422652     0.00506682     0.15316929
- H                    -1.58968620    -1.00535908    -0.85674913
- H                    -2.07386137    -0.03978178     0.54371460
- H                    -1.21316699    -1.59073861     0.77509204
- C                     1.26285073    -0.67894838     0.21196436
- H                     1.29631929    -1.67616684     0.60657486
- H                     2.17887928    -0.09551840     0.12620349
- H                     0.36507588     0.30697700    -1.13703584
- C                     0.06818158     1.42303285    -0.25182370
- H                    -0.81834535     2.02093139     0.02243861
- H                     1.01919816     1.94238655    -0.15144097
-@zts Bead number    7  Potential Energy =    -156.329305239192
+ C                    -1.19210287    -0.82417397     0.19321246
+ C                     0.16693166    -0.16074996     0.11536770
+ H                    -1.53336365    -1.06866334    -0.82096534
+ H                    -1.93678176    -0.14473525     0.62800536
+ H                    -1.16260657    -1.74391023     0.78333539
+ C                     1.27722440    -0.69608216     0.62795566
+ H                     1.28658259    -1.64989686     1.14903037
+ H                     2.23732892    -0.20248764     0.50880755
+ H                    -0.06843176     0.93143607    -1.72292975
+ C                     0.19215430     1.13389350    -0.67551117
+ H                    -0.54024859     1.85483801    -0.29186877
+ H                     1.18110797     1.59759414    -0.64964220
+@zts Bead number    7  Potential Energy =    -156.373007745405
     12
  geometry
- C                    -1.28306778    -0.69697554     0.15988808
- C                     0.08494178    -0.03414650     0.23366332
- H                    -1.57316058    -0.94744336    -0.88022059
- H                    -2.07453871    -0.03854294     0.54466206
- H                    -1.24410459    -1.61941666     0.73408919
- C                     1.25968242    -0.66163208     0.30632973
- H                     1.32846586    -1.69343272     0.60844234
- H                     2.16858577    -0.08387063     0.11719898
- H                     0.19026672     0.76679319    -1.27684508
- C                     0.09181806     1.35633400    -0.34006577
- H                    -0.78107015     1.96577299    -0.03363325
- H                     1.00748796     1.92391501    -0.14518518
-@zts Bead number    8  Potential Energy =    -156.364195085523
+ C                    -1.18999050    -0.82644042     0.19134453
+ C                     0.16902138    -0.16340945     0.10751170
+ H                    -1.54547109    -1.06255892    -0.81995393
+ H                    -1.92728648    -0.14945989     0.64232796
+ H                    -1.15472248    -1.75074253     0.77410587
+ C                     1.27685898    -0.69584104     0.62820993
+ H                     1.27915666    -1.64550801     1.15659892
+ H                     2.23815613    -0.20253930     0.51771066
+ H                    -0.09171238     0.94361808    -1.72126824
+ C                     0.19246812     1.13427224    -0.67771583
+ H                    -0.52441938     1.85869539    -0.27130562
+ H                     1.18647215     1.58787443    -0.66785145
+@zts Bead number    8  Potential Energy =    -156.373132092561
     12
  geometry
- C                    -1.27882430    -0.70470378     0.16054029
- C                     0.08450926    -0.03014378     0.18336969
- H                    -1.61771975    -0.85791674    -0.88251797
- H                    -2.04637530    -0.08134204     0.64154931
- H                    -1.22848820    -1.67995793     0.64742920
- C                     1.25580419    -0.64614057     0.33896817
- H                     1.32823982    -1.69363081     0.60848665
- H                     2.17088441    -0.08614275     0.13506448
- H                    -0.05521832     1.10830138    -1.45273869
- C                     0.07492047     1.35872875    -0.39254712
- H                    -0.74512270     1.97488003    -0.00720165
- H                     1.01971168     1.89608424    -0.25810390
-@zts Bead number    9  Potential Energy =    -156.371387461347
+ C                    -1.18762355    -0.82928829     0.18944788
+ C                     0.17120781    -0.16596927     0.09948034
+ H                    -1.55765424    -1.05757183    -0.81854890
+ H                    -1.91779612    -0.15565306     0.65695967
+ H                    -1.14614780    -1.75811718     0.76483882
+ C                     1.27620899    -0.69557393     0.62868712
+ H                     1.27016118    -1.64084342     1.16424187
+ H                     2.23892794    -0.20329931     0.52756310
+ H                    -0.11336078     0.95594291    -1.71958837
+ C                     0.19312783     1.13469440    -0.68016024
+ H                    -0.50926134     1.86161589    -0.25264770
+ H                     1.19147596     1.57931250    -0.68545094
+@zts Bead number    9  Potential Energy =    -156.373212960318
     12
  geometry
- C                    -1.26215251    -0.72133574     0.14713707
- C                     0.09371770    -0.03575789     0.10062719
- H                    -1.68113579    -0.80278387    -0.87015061
- H                    -1.98180284    -0.13785732     0.73936060
- H                    -1.18075392    -1.72868751     0.56482339
- C                     1.25536329    -0.64586345     0.33962927
- H                     1.30804881    -1.68706586     0.64308206
- H                     2.19068416    -0.10816744     0.18972337
- H                    -0.24485388     1.28865773    -1.49215914
- C                     0.05906211     1.37466541    -0.43914870
- H                    -0.67537598     1.99538017     0.08876233
- H                     1.03743085     1.86606611    -0.38688320
-@zts Bead number   10  Potential Energy =    -156.373242746980
+ C                    -1.18553260    -0.83206820     0.18754849
+ C                     0.17306351    -0.16750275     0.09154011
+ H                    -1.56966366    -1.05372336    -0.81685558
+ H                    -1.90914981    -0.16249484     0.67116860
+ H                    -1.13735301    -1.76504681     0.75613848
+ C                     1.27454802    -0.69409784     0.63063803
+ H                     1.25841101    -1.63460645     1.17350419
+ H                     2.23902883    -0.20370302     0.53986880
+ H                    -0.13267215     0.96801864    -1.71901717
+ C                     0.19391776     1.13567580    -0.68380054
+ H                    -0.49561273     1.86445953    -0.23804122
+ H                     1.19592288     1.57263313    -0.70287607
+@zts Bead number   10  Potential Energy =    -156.373242549135
     12
  geometry
- C                    -1.24316236    -0.74104589     0.12920182
- C                     0.10388215    -0.04198957     0.02170920
- H                    -1.74453818    -0.76419702    -0.85065792
- H                    -1.90298177    -0.19726713     0.82261314
- H                    -1.13347037    -1.77088287     0.48756508
- C                     1.25238929    -0.64496056     0.34281042
- H                     1.27660146    -1.67274538     0.69832153
- H                     2.20976429    -0.13251316     0.26173150
- H                    -0.40148853     1.43183999    -1.48058214
- C                     0.05000988     1.39258137    -0.47735705
- H                    -0.57485427     2.00781090     0.18811548
- H                     1.05100081     1.83896207    -0.52640971
+ C                    -1.18389964    -0.83491924     0.18581504
+ C                     0.17516755    -0.16836840     0.08364606
+ H                    -1.58218178    -1.05012043    -0.81521301
+ H                    -1.90081317    -0.16941758     0.68594284
+ H                    -1.12779410    -1.77218710     0.74765132
+ C                     1.27293881    -0.69249803     0.63308803
+ H                     1.24452064    -1.62854564     1.18290274
+ H                     2.23958218    -0.20440526     0.55286008
+ H                    -0.15021357     0.97897668    -1.71946032
+ C                     0.19519477     1.13754686    -0.68862816
+ H                    -0.48304795     1.86759167    -0.22607030
+ H                     1.20082548     1.56737351    -0.72023344
 
-  !! warning: dft string failed
 
- Task  times  cpu:      301.9s     wall:      453.0s
+ Task  times  cpu:       46.4s     wall:       46.4s
 
 
                                 NWChem Input Module
@@ -94311,22 +164164,25 @@ string: finished bead   9 energy=       -156.371387
                     Isobutene rearrangement - NEB calculations
 
 
- EXISTING NEB CHAIN? RESTARTING
+ neb: EXISTING NEB CHAIN? RESTARTING
 
- maximum gradient threshold         (gmax) =   0.000450
- rms gradient threshold             (grms) =   0.000300
- maximum cartesian step threshold   (xmax) =   0.000180
- rms cartesian step threshold       (xrms) =   0.000120
+neb: maximum gradient threshold         (gmax) =   0.000450
+neb: rms gradient threshold             (grms) =   0.000300
+neb: maximum cartesian step threshold   (xmax) =   0.000180
+neb: rms cartesian step threshold       (xrms) =   0.000120
 
- step size                      (stepsize) =   0.100000
- fixed trust radius                (trust) =   0.100000
- maximum number of steps         (maxiter) =   10
- number of images in path         (nbeads) =   10
- number of histories               (nhist) =   10
- number of atoms                           =   12
- NEB spring constant in a.u.      (kbeads) =   1.000000
- NEB algorithm                 (algorithm) =    0 (Fixed Point                   )
- NEB movecs filename                       = neb-isobutene.movecs                                                            
+neb: step size                      (stepsize) =   0.100000
+neb: fixed trust radius                (trust) =   0.100000
+neb: maximum number of steps         (maxiter) =   10
+neb: number of images in path         (nbeads) =   10
+neb: number of histories               (nhist) =   10
+neb: number of atoms                           =   12
+neb: system type                               =    0
+neb: NEB spring constant in a.u.      (kbeads) =   1.000000
+neb: NEB algorithm                 (algorithm) =    3 (QN Fixed Point - Damped Verlet)
+neb: NEB movecs filename                       = neb-isobutene.movecs                                                            
+neb: First Replica = frozen
+neb: Last Replica  = frozen
 
 
  neb: Calculating Initial Path Energy
@@ -94339,6 +164195,16 @@ string: finished bead   9 energy=       -156.371387
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -94355,9 +164221,9 @@ string: finished bead   9 energy=       -156.371387
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -94386,7 +164252,7 @@ string: finished bead   9 energy=       -156.371387
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -94398,322 +164264,570 @@ string: finished bead   9 energy=       -156.371387
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    672.7
-   Time prior to 1st pass:    672.7
+   Time after variat. SCF:    111.0
+   Time prior to 1st pass:    111.0
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214733
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.906D+05 #integrals = 8.737D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1145156
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3732432179 -2.76D+02  9.44D-10  2.80D-15   673.4
- d= 0,ls=0.0,diis     2   -156.3732432179  2.27D-13  5.88D-11  3.85D-18   673.7
-  Singularity in Pulay matrix. Error and Fock matrices removed. 
-  Singularity in Pulay matrix. Error and Fock matrices removed. 
- d= 0,ls=0.0,diis     3   -156.3732432179 -5.12D-13  3.84D-11  1.19D-18   674.0
-  Singularity in Pulay matrix. Error and Fock matrices removed. 
- d= 0,ls=0.0,diis     4   -156.3732432179 -1.14D-13  4.90D-11  1.73D-18   674.3
-  Singularity in Pulay matrix. Error and Fock matrices removed. 
- d= 0,ls=0.0,diis     5   -156.3732432179  7.39D-13  7.24D-11  3.50D-18   674.6
-  Singularity in Pulay matrix. Error and Fock matrices removed. 
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3732432179 -2.27D-13  1.21D-10  9.56D-18   674.9
- d= 0,ls=0.0,diis     7   -156.3732432179 -9.66D-13  2.17D-10  3.10D-17   675.2
+ d= 0,ls=0.0,diis     1   -156.3659874781 -2.76D+02  1.79D-06  2.12D-09   111.0
+ d= 0,ls=0.0,diis     2   -156.3659874781  2.01D-11  8.88D-07  2.92D-09   111.1
 
 
-         Total DFT energy =     -156.373243217885
-      One electron energy =     -444.503438936044
-           Coulomb energy =      193.516841478542
-    Exchange-Corr. energy =      -24.588177070010
- Nuclear repulsion energy =      119.201531309626
+         Total DFT energy =     -156.365987478121
+      One electron energy =     -446.221463239806
+           Coulomb energy =      194.390054127537
+    Exchange-Corr. energy =      -24.608676738503
+ Nuclear repulsion energy =      120.074098372652
 
- Numeric. integr. density =       31.999996998892
+ Numeric. integr. density =       31.999997655046
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.010166D+01
-              MO Center=  5.8D-02,  1.5D+00,  2.1D-02, r^2= 3.2D-02
+ Vector    1  Occ=2.000000D+00  E=-1.012607D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.4D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985097  10 C  s         
+    10      0.985312   2 C  s                11      0.110311   2 C  s         
+    15     -0.096636   2 C  s                30      0.033814   6 C  s         
+     1     -0.029063   1 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.026552D-01
-              MO Center=  2.4D-03,  6.0D-02,  8.8D-04, r^2= 1.8D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011367D+01
+              MO Center= -1.2D+00, -8.0D-01,  1.8D-01, r^2= 9.4D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.333156   2 C  s                 6      0.239392   1 C  s         
-    30      0.239392   6 C  s                45      0.199233  10 C  s         
-    11      0.171771   2 C  s                10     -0.162039   2 C  s         
+     1      0.981025   1 C  s                 2      0.112255   1 C  s         
+    40     -0.099245  10 C  s                 6     -0.095408   1 C  s         
+    10      0.026365   2 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.902402D-01
-              MO Center= -2.5D-02, -6.2D-01, -9.1D-03, r^2= 2.9D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011097D+01
+              MO Center=  1.8D-01,  1.1D+00, -6.3D-01, r^2= 9.4D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.461690   1 C  s                30     -0.461690   6 C  s         
-     1     -0.151367   1 C  s                25      0.151367   6 C  s         
+    40      0.981038  10 C  s                41      0.111907  10 C  s         
+     1      0.097866   1 C  s                45     -0.093491  10 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.783677D-01
-              MO Center=  1.5D-02,  3.8D-01,  5.6D-03, r^2= 2.8D+00
+ Vector    4  Occ=2.000000D+00  E=-1.009739D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.0D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.416777  10 C  s                 6     -0.292842   1 C  s         
-    30     -0.292842   6 C  s                13      0.195957   2 C  py        
-    41      0.172647  10 C  s                40     -0.163779  10 C  s         
+    25      0.985207   6 C  s                26      0.106666   6 C  s         
+    30     -0.081978   6 C  s                15      0.025778   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.206228D-01
-              MO Center=  1.9D-02,  4.8D-01,  7.0D-03, r^2= 3.5D+00
+ Vector    5  Occ=2.000000D+00  E=-8.085047D-01
+              MO Center=  1.3D-01, -9.8D-02,  4.1D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.464192   2 C  s                45     -0.283502  10 C  s         
-    43     -0.213976  10 C  py                6     -0.185794   1 C  s         
-    30     -0.185794   6 C  s         
+    15      0.333080   2 C  s                45      0.250074  10 C  s         
+     6      0.225225   1 C  s                30      0.193422   6 C  s         
+    11      0.170897   2 C  s                10     -0.162760   2 C  s         
+    26      0.111426   6 C  s                40     -0.104498  10 C  s         
+    41      0.103121  10 C  s                25     -0.100829   6 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.517955D-01
-              MO Center=  1.8D-02,  4.6D-01,  6.7D-03, r^2= 3.2D+00
+ Vector    6  Occ=2.000000D+00  E=-6.917606D-01
+              MO Center= -5.8D-01, -1.2D-01, -9.5D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.273640  10 C  px               12      0.209001   2 C  px        
-    28      0.176579   6 C  py               46      0.176862  10 C  px        
-     4     -0.172365   1 C  py               16      0.151821   2 C  px        
+     6      0.514456   1 C  s                45     -0.402992  10 C  s         
+     1     -0.167802   1 C  s                 2      0.158472   1 C  s         
+    40      0.131268  10 C  s                41     -0.123102  10 C  s         
+    12     -0.101978   2 C  px               23      0.102089   5 H  s         
+    13     -0.101171   2 C  py               19      0.094586   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.432458D-01
-              MO Center=  5.3D-03,  1.3D-01,  2.0D-03, r^2= 3.4D+00
+ Vector    7  Occ=2.000000D+00  E=-6.785196D-01
+              MO Center=  5.2D-01, -1.2D-01,  1.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.235281   2 C  py               43     -0.218629  10 C  py        
-    27      0.202522   6 C  px                3     -0.194038   1 C  px        
-    17      0.155646   2 C  py               21      0.150686   4 H  s         
-    36      0.150686   8 H  s         
+    30      0.415012   6 C  s                45     -0.353898  10 C  s         
+     6     -0.206058   1 C  s                26      0.173313   6 C  s         
+    25     -0.164966   6 C  s                12      0.151760   2 C  px        
+    40      0.115462  10 C  s                41     -0.110601  10 C  s         
+    13     -0.100308   2 C  py               34      0.098874   7 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.295957D-01
-              MO Center= -3.1D-02, -7.8D-01, -1.2D-02, r^2= 2.8D+00
+ Vector    8  Occ=2.000000D+00  E=-5.174840D-01
+              MO Center=  4.3D-01, -2.5D-01,  2.1D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.250872   1 C  pz               29      0.250869   6 C  pz        
-     9      0.185103   1 C  pz               33      0.185100   6 C  pz        
-    14      0.159014   2 C  pz        
+    15      0.471489   2 C  s                30     -0.276075   6 C  s         
+    45     -0.204752  10 C  s                 6     -0.186427   1 C  s         
+    27     -0.179980   6 C  px                3      0.149083   1 C  px        
+    43     -0.145263  10 C  py               11      0.136849   2 C  s         
+    10     -0.133782   2 C  s                36     -0.126576   8 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.842903D-01
-              MO Center= -3.9D-02, -9.8D-01, -1.4D-02, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.516832D-01
+              MO Center=  3.8D-01, -2.3D-01,  2.2D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.278985   1 C  pz               29     -0.278979   6 C  pz        
-     9      0.223250   1 C  pz               33     -0.223246   6 C  pz        
-    19     -0.161640   3 H  s                23      0.161464   5 H  s         
-    34     -0.161585   7 H  s                38      0.161519   9 H  s         
+    28      0.208607   6 C  py                3     -0.155607   1 C  px        
+    43     -0.154072  10 C  py               34     -0.148625   7 H  s         
+    36      0.134685   8 H  s                32      0.129722   6 C  py        
+    13      0.127154   2 C  py               49     -0.127324  11 H  s         
+    12      0.125642   2 C  px               27      0.125846   6 C  px        
 
- Vector   13  Occ=2.000000D+00  E=-3.691812D-01
-              MO Center= -7.9D-04, -2.0D-02, -1.2D-04, r^2= 4.2D+00
+ Vector   10  Occ=2.000000D+00  E=-4.447731D-01
+              MO Center=  2.5D-01, -1.4D-01,  9.5D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.202273   1 C  py               42      0.199672  10 C  px        
-    28     -0.190533   6 C  py               21      0.174327   4 H  s         
-    36     -0.174327   8 H  s                22      0.164857   4 H  s         
-    37     -0.164857   8 H  s                27     -0.160166   6 C  px        
-     8      0.158920   1 C  py        
+    12     -0.186658   2 C  px               42     -0.181552  10 C  px        
+    27      0.179310   6 C  px                4      0.170923   1 C  py        
+    51     -0.150143  12 H  s                30      0.143291   6 C  s         
+    23     -0.141804   5 H  s                43     -0.138323  10 C  py        
+    46     -0.132644  10 C  px               16     -0.128638   2 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.646667D-01
-              MO Center= -7.5D-03, -1.9D-01, -2.6D-03, r^2= 3.3D+00
+ Vector   11  Occ=2.000000D+00  E=-4.388770D-01
+              MO Center= -3.2D-01,  2.6D-01, -3.0D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.275639   2 C  py               43     -0.247626  10 C  py        
-    28     -0.233000   6 C  py                4     -0.231139   1 C  py        
-     8     -0.188483   1 C  py               32     -0.188889   6 C  py        
-    17      0.173355   2 C  py        
+    44      0.241083  10 C  pz               38     -0.172395   9 H  s         
+    48      0.170269  10 C  pz                4      0.162314   1 C  py        
+    39     -0.151031   9 H  s                21      0.134253   4 H  s         
+    13      0.128039   2 C  py                5      0.124919   1 C  pz        
+    22      0.120110   4 H  s                 8      0.117969   1 C  py        
 
- Vector   15  Occ=2.000000D+00  E=-3.344744D-01
-              MO Center=  1.1D-02,  2.7D-01,  4.0D-03, r^2= 3.1D+00
+ Vector   12  Occ=2.000000D+00  E=-3.898607D-01
+              MO Center= -8.9D-01, -1.0D-01, -2.8D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.293033   2 C  px                3     -0.242682   1 C  px        
-    27     -0.235254   6 C  px               16      0.202515   2 C  px        
-     7     -0.192689   1 C  px               31     -0.187369   6 C  px        
-    42     -0.185381  10 C  px               46     -0.157728  10 C  px        
-    50      0.153436  11 H  s                52     -0.153436  12 H  s         
+     5      0.289851   1 C  pz                9      0.231219   1 C  pz        
+    19     -0.199901   3 H  s                20     -0.184882   3 H  s         
+    44     -0.174298  10 C  pz               21      0.150744   4 H  s         
+    43     -0.143138  10 C  py               48     -0.140321  10 C  pz        
+    38      0.138399   9 H  s                49     -0.136689  11 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.417088D-01
-              MO Center=  2.5D-02,  6.3D-01,  9.2D-03, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.704274D-01
+              MO Center= -3.3D-01, -5.8D-01,  2.9D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.377689  10 C  pz               44      0.348775  10 C  pz        
-    18      0.311063   2 C  pz               14      0.308992   2 C  pz        
+     4      0.211039   1 C  py               27     -0.200148   6 C  px        
+    23     -0.196093   5 H  s                24     -0.182985   5 H  s         
+     3     -0.174642   1 C  px                8      0.172303   1 C  py        
+    36     -0.144119   8 H  s                37     -0.144364   8 H  s         
+    21      0.143393   4 H  s                22      0.141648   4 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.568434D-02
-              MO Center=  2.2D-02,  5.6D-01,  8.2D-03, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.567049D-01
+              MO Center=  1.8D-01,  5.6D-01, -2.7D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.639310  10 C  pz               18      0.616699   2 C  pz        
-    14      0.374323   2 C  pz               44     -0.343146  10 C  pz        
-    20      0.260005   3 H  s                24     -0.259720   5 H  s         
-    35     -0.259911   7 H  s                39      0.259814   9 H  s         
+    42      0.276542  10 C  px               12     -0.236076   2 C  px        
+    46      0.230366  10 C  px               52      0.194838  12 H  s         
+    51      0.191648  12 H  s                 3      0.185563   1 C  px        
+    27      0.155532   6 C  px               16     -0.145458   2 C  px        
+     7      0.143149   1 C  px               50     -0.142385  11 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.199232D-01
-              MO Center= -1.2D-02, -3.1D-01, -4.5D-03, r^2= 6.3D+00
+ Vector   15  Occ=2.000000D+00  E=-3.323896D-01
+              MO Center=  3.2D-01, -1.7D-01,  1.3D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.236248   1 C  s                30      1.236248   6 C  s         
-    22     -0.695971   4 H  s                37     -0.695971   8 H  s         
-    45      0.662230  10 C  s                20     -0.620472   3 H  s         
-    24     -0.620665   5 H  s                35     -0.620538   7 H  s         
-    39     -0.620599   9 H  s                50     -0.526109  11 H  s         
+    13      0.263501   2 C  py               43     -0.215794  10 C  py        
+    44      0.186743  10 C  pz               17      0.184296   2 C  py        
+    35      0.172063   7 H  s                47     -0.164315  10 C  py        
+     3     -0.157089   1 C  px               28     -0.157809   6 C  py        
+     4     -0.155016   1 C  py               34      0.154399   7 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.580406D-01
-              MO Center= -1.6D-02, -4.1D-01, -5.7D-03, r^2= 5.7D+00
+ Vector   16  Occ=2.000000D+00  E=-2.402011D-01
+              MO Center=  6.1D-01, -3.8D-01,  2.8D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22     -0.780346   4 H  s                37     -0.780346   8 H  s         
-     8      0.757932   1 C  py               32      0.733643   6 C  py        
-    20      0.660931   3 H  s                24      0.660607   5 H  s         
-    35      0.661368   7 H  s                39      0.660170   9 H  s         
-    47      0.471390  10 C  py               50     -0.453281  11 H  s         
+    33      0.325939   6 C  pz               29      0.299776   6 C  pz        
+    18      0.287656   2 C  pz               14      0.278142   2 C  pz        
+    32      0.190198   6 C  py               28      0.179792   6 C  py        
+    39      0.134564   9 H  s                17      0.127463   2 C  py        
+    20      0.127499   3 H  s                13      0.126107   2 C  py        
 
- Vector   20  Occ=0.000000D+00  E= 1.658944D-01
-              MO Center=  2.7D-02,  6.7D-01,  9.8D-03, r^2= 5.3D+00
+ Vector   17  Occ=0.000000D+00  E= 3.856718D-02
+              MO Center=  5.1D-01, -3.8D-01,  2.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.956576  11 H  s                52     -0.956576  12 H  s         
-    46      0.824785  10 C  px               31      0.559392   6 C  px        
-     7      0.545516   1 C  px                6      0.536494   1 C  s         
-    30     -0.536495   6 C  s                22      0.515854   4 H  s         
-    37     -0.515853   8 H  s                16      0.399230   2 C  px        
+    18      0.548424   2 C  pz               33     -0.546718   6 C  pz        
+    20      0.351783   3 H  s                14      0.329980   2 C  pz        
+    32     -0.328623   6 C  py               17      0.289815   2 C  py        
+    29     -0.286312   6 C  pz               39      0.281421   9 H  s         
+    22     -0.209559   4 H  s                50     -0.199830  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.829020D-01
-              MO Center= -3.1D-02, -7.8D-01, -1.2D-02, r^2= 6.1D+00
+ Vector   18  Occ=0.000000D+00  E= 1.172690D-01
+              MO Center= -2.6D-01,  1.1D-01, -2.1D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.639426   1 C  s                30     -1.639424   6 C  s         
-    22     -0.812042   4 H  s                37      0.812041   8 H  s         
-    20     -0.757995   3 H  s                24     -0.756754   5 H  s         
-    35      0.757329   7 H  s                39      0.757420   9 H  s         
-     7     -0.330831   1 C  px               31     -0.317385   6 C  px        
+    45      1.238293  10 C  s                 6      1.219618   1 C  s         
+    39     -0.699386   9 H  s                22     -0.667989   4 H  s         
+    50     -0.657548  11 H  s                20     -0.636599   3 H  s         
+    30      0.621325   6 C  s                52     -0.612456  12 H  s         
+    24     -0.604128   5 H  s                37     -0.514481   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.944976D-01
-              MO Center=  5.2D-02,  1.3D+00,  1.8D-02, r^2= 5.0D+00
+ Vector   19  Occ=0.000000D+00  E= 1.533661D-01
+              MO Center=  4.0D-02,  1.9D-01, -1.2D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.849397  10 C  s                50     -1.092210  11 H  s         
-    52     -1.092199  12 H  s                 6     -0.819540   1 C  s         
-    30     -0.819544   6 C  s                22      0.719054   4 H  s         
-    37      0.719058   8 H  s                17     -0.467921   2 C  py        
-    47      0.363501  10 C  py                8     -0.242852   1 C  py        
+    52      0.874950  12 H  s                24      0.830800   5 H  s         
+    46     -0.798427  10 C  px               39     -0.670791   9 H  s         
+    50     -0.666945  11 H  s                37      0.560752   8 H  s         
+    22     -0.500540   4 H  s                 8      0.475499   1 C  py        
+    30     -0.446389   6 C  s                31     -0.432173   6 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 1.976049D-01
-              MO Center= -4.4D-02, -1.1D+00, -1.5D-02, r^2= 4.2D+00
+ Vector   20  Occ=0.000000D+00  E= 1.689087D-01
+              MO Center=  5.2D-01, -5.4D-01,  4.6D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.977962   1 C  pz               33      0.977911   6 C  pz        
-    20      0.937384   3 H  s                24     -0.937998   5 H  s         
-    35     -0.937672   7 H  s                39      0.937743   9 H  s         
-    18     -0.572111   2 C  pz                5      0.280203   1 C  pz        
-    29      0.280179   6 C  pz               48      0.239499  10 C  pz        
+    35      1.017474   7 H  s                37     -0.922602   8 H  s         
+    24      0.734520   5 H  s                32      0.675666   6 C  py        
+     8      0.635518   1 C  py               52     -0.489345  12 H  s         
+    22     -0.418390   4 H  s                50      0.398667  11 H  s         
+    31      0.387929   6 C  px               46      0.389827  10 C  px        
 
- Vector   24  Occ=0.000000D+00  E= 2.036237D-01
-              MO Center= -4.8D-02, -1.2D+00, -1.8D-02, r^2= 4.3D+00
+ Vector   21  Occ=0.000000D+00  E= 1.827025D-01
+              MO Center= -7.7D-01,  9.2D-02, -2.8D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.991585   3 H  s                24     -0.992546   5 H  s         
-    35      0.991875   7 H  s                39     -0.992246   9 H  s         
-     9      0.940373   1 C  pz               33     -0.940375   6 C  pz        
-     5      0.243729   1 C  pz               29     -0.243726   6 C  pz        
+     6      1.800872   1 C  s                45     -1.486715  10 C  s         
+    22     -0.949031   4 H  s                20     -0.860577   3 H  s         
+    39      0.768689   9 H  s                52      0.709646  12 H  s         
+    24     -0.668065   5 H  s                50      0.651570  11 H  s         
+     7     -0.348989   1 C  px               48      0.230260  10 C  pz        
 
- Vector   25  Occ=0.000000D+00  E= 2.354605D-01
-              MO Center=  8.4D-03,  2.1D-01,  3.3D-03, r^2= 6.2D+00
+ Vector   22  Occ=0.000000D+00  E= 1.899691D-01
+              MO Center= -1.5D-01,  3.1D-02, -3.0D-01, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.052050   4 H  s                37     -1.052050   8 H  s         
-     8     -0.881440   1 C  py               32      0.858598   6 C  py        
-    50     -0.748882  11 H  s                52      0.748883  12 H  s         
-    46     -0.634504  10 C  px               20     -0.491806   3 H  s         
-    24     -0.491218   5 H  s                35      0.492258   7 H  s         
+    39      0.930347   9 H  s                30      0.925017   6 C  s         
+    50     -0.814115  11 H  s                20      0.739551   3 H  s         
+    22     -0.687698   4 H  s                48      0.668104  10 C  pz        
+    37     -0.627305   8 H  s                35     -0.551068   7 H  s         
+    47      0.549425  10 C  py                8      0.540779   1 C  py        
 
- Vector   26  Occ=0.000000D+00  E= 2.484713D-01
-              MO Center= -1.4D-02, -3.6D-01, -5.2D-03, r^2= 3.5D+00
+ Vector   23  Occ=0.000000D+00  E= 1.996101D-01
+              MO Center=  5.3D-01, -2.0D-01,  3.6D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.837244   2 C  s                 6     -1.078624   1 C  s         
-    30     -1.078624   6 C  s                 7     -1.022470   1 C  px        
-    31      0.989256   6 C  px               17     -0.709716   2 C  py        
-    45     -0.702431  10 C  s                32     -0.453607   6 C  py        
-     8     -0.376060   1 C  py               47      0.363865  10 C  py        
+    30      1.579387   6 C  s                35     -0.957033   7 H  s         
+    45     -0.916629  10 C  s                37     -0.885374   8 H  s         
+    52      0.724004  12 H  s                22      0.622876   4 H  s         
+    50      0.583974  11 H  s                 6     -0.562758   1 C  s         
+     9     -0.562881   1 C  pz               20     -0.501872   3 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.447343D-01
-              MO Center=  9.0D-03,  2.2D-01,  3.3D-03, r^2= 4.8D+00
+ Vector   24  Occ=0.000000D+00  E= 2.087312D-01
+              MO Center= -8.7D-01,  1.7D-01, -5.3D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.336450   2 C  px               46     -1.471682  10 C  px        
-     6      1.121770   1 C  s                30     -1.121770   6 C  s         
-    50     -1.105533  11 H  s                52      1.105533  12 H  s         
-    32     -0.997830   6 C  py                7      0.981951   1 C  px        
-     8      0.925110   1 C  py               31      0.905054   6 C  px        
+    20      1.142997   3 H  s                39     -0.991904   9 H  s         
+    50      0.941773  11 H  s                 9      0.909772   1 C  pz        
+    22     -0.841402   4 H  s                48     -0.778064  10 C  pz        
+    47     -0.484048  10 C  py               15      0.332469   2 C  s         
+    45     -0.301170  10 C  s                 8      0.297409   1 C  py        
 
- Vector   28  Occ=0.000000D+00  E= 4.363893D-01
-              MO Center=  4.7D-02,  1.2D+00,  1.7D-02, r^2= 3.4D+00
+ Vector   25  Occ=0.000000D+00  E= 2.354158D-01
+              MO Center=  1.8D-01, -2.5D-01,  2.8D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.065903   2 C  py               47      2.878332  10 C  py        
-    45     -2.848945  10 C  s                15      2.338572   2 C  s         
-    31     -0.876421   6 C  px                7      0.842947   1 C  px        
-    22      0.642759   4 H  s                37      0.642759   8 H  s         
-     8     -0.451511   1 C  py               50     -0.432784  11 H  s         
+    24      1.095480   5 H  s                52     -0.978568  12 H  s         
+    35     -0.855605   7 H  s                46      0.801866  10 C  px        
+     8      0.683166   1 C  py               37      0.666294   8 H  s         
+    45      0.632113  10 C  s                22     -0.615942   4 H  s         
+    50      0.584160  11 H  s                 7     -0.481272   1 C  px        
 
- Vector   29  Occ=0.000000D+00  E= 6.484032D-01
-              MO Center= -2.2D-02, -5.4D-01, -7.9D-03, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.568517D-01
+              MO Center= -2.6D-01, -4.2D-02, -1.0D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31     -0.561276   6 C  px                7      0.528100   1 C  px        
-    27      0.458378   6 C  px                3     -0.435851   1 C  px        
-     8     -0.435498   1 C  py               32     -0.393517   6 C  py        
-    21      0.361271   4 H  s                36      0.361271   8 H  s         
-    43     -0.347769  10 C  py                4      0.298672   1 C  py        
+    15      2.872234   2 C  s                 6     -1.093634   1 C  s         
+    45     -1.093794  10 C  s                 7     -0.998458   1 C  px        
+    47      1.000093  10 C  py               30     -0.740667   6 C  s         
+    16     -0.609842   2 C  px                8     -0.547545   1 C  py        
+    46      0.370795  10 C  px               39      0.363917   9 H  s         
+
+ Vector   27  Occ=0.000000D+00  E= 3.447537D-01
+              MO Center=  3.0D-01, -1.2D-01,  9.5D-02, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.784301   2 C  py               16      1.379188   2 C  px        
+     7      1.270149   1 C  px               45     -1.253147  10 C  s         
+    32     -1.232019   6 C  py               37      1.158824   8 H  s         
+    47      1.145785  10 C  py                6      1.137615   1 C  s         
+    35     -1.104191   7 H  s                18     -0.756163   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.336853D-01
+              MO Center=  1.1D+00, -5.9D-01,  4.9D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.936389   6 C  s                16     -2.589309   2 C  px        
+    31     -2.451163   6 C  px               15     -2.339253   2 C  s         
+    17      1.307388   2 C  py               32      1.161491   6 C  py        
+    18     -1.132515   2 C  pz               33     -0.966400   6 C  pz        
+     8     -0.851771   1 C  py               46      0.815548  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.499552D-01
+              MO Center= -4.3D-01,  1.2D-01, -1.8D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.585653  10 C  px                8      0.580025   1 C  py        
+    42      0.465673  10 C  px                4     -0.459383   1 C  py        
+    47     -0.375927  10 C  py                9     -0.368728   1 C  pz        
+    23      0.361961   5 H  s                51      0.355482  12 H  s         
+    15     -0.332831   2 C  s                27     -0.289422   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.888872D-01
+              MO Center= -3.7D-01, -5.7D-01,  1.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.061369   1 C  px                3     -0.702475   1 C  px        
+    16      0.650117   2 C  px               32     -0.539641   6 C  py        
+    46     -0.437585  10 C  px               31     -0.413271   6 C  px        
+     6      0.367299   1 C  s                48     -0.337453  10 C  pz        
+    27      0.330777   6 C  px               15     -0.321548   2 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.081510D-01
+              MO Center=  4.1D-01, -7.0D-02,  5.2D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.840787  10 C  py               29     -0.614788   6 C  pz        
+     9      0.584717   1 C  pz               33      0.566651   6 C  pz        
+    43     -0.443419  10 C  py               17      0.403981   2 C  py        
+    14     -0.378583   2 C  pz               16     -0.324032   2 C  px        
+     5     -0.285887   1 C  pz               45     -0.278367  10 C  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.192697D-01
+              MO Center=  1.6D-01,  1.9D-01, -2.8D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.712692   2 C  px               47     -0.685294  10 C  py        
+    48      0.628150  10 C  pz                8      0.620435   1 C  py        
+    15     -0.548377   2 C  s                 7      0.496845   1 C  px        
+    43      0.498799  10 C  py               44     -0.481562  10 C  pz        
+    30     -0.439113   6 C  s                18      0.406689   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.673542D-01
+              MO Center= -2.2D-01,  1.7D-01, -1.1D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.939132  10 C  pz                9     -0.677225   1 C  pz        
+    47      0.662018  10 C  py               44     -0.601661  10 C  pz        
+     8     -0.578250   1 C  py                5      0.429898   1 C  pz        
+    18     -0.398069   2 C  pz               38      0.347393   9 H  s         
+    19     -0.333240   3 H  s                21      0.307788   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.169990D-01
+              MO Center=  5.2D-01, -2.0D-01,  2.7D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.674985   2 C  px               30     -0.665972   6 C  s         
+    17     -0.642712   2 C  py               33      0.594788   6 C  pz        
+    32      0.566839   6 C  py               29     -0.533665   6 C  pz        
+    28     -0.508265   6 C  py               48     -0.502820  10 C  pz        
+     9     -0.408277   1 C  pz               45      0.356716  10 C  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.419395D-01
+              MO Center=  3.6D-01,  8.2D-02,  1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.897016   2 C  px               17      0.716728   2 C  py        
+    13     -0.662343   2 C  py               47      0.608857  10 C  py        
+    30     -0.599685   6 C  s                 9     -0.494905   1 C  pz        
+     8      0.484709   1 C  py               33     -0.424161   6 C  pz        
+     6      0.419346   1 C  s                51     -0.410835  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.541894D-01
+              MO Center=  9.9D-01, -4.7D-01,  5.0D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.659980   8 H  s                12      0.600335   2 C  px        
+     7     -0.594050   1 C  px               16     -0.505139   2 C  px        
+    31     -0.496650   6 C  px               34      0.464051   7 H  s         
+    30     -0.419782   6 C  s                27      0.400479   6 C  px        
+    17     -0.384496   2 C  py               33     -0.352005   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.773010D-01
+              MO Center= -1.4D-01, -4.6D-01,  2.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.534828   2 C  pz                9     -0.947753   1 C  pz        
+    30     -0.777334   6 C  s                16      0.737453   2 C  px        
+    45      0.702894  10 C  s                14     -0.668429   2 C  pz        
+    46     -0.613889  10 C  px               17     -0.600838   2 C  py        
+    47     -0.548162  10 C  py                7     -0.543086   1 C  px        
+
+ Vector   38  Occ=0.000000D+00  E= 9.321805D-01
+              MO Center= -1.8D-01, -2.8D-02, -8.5D-02, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.203660   1 C  py               16      1.166570   2 C  px        
+    17     -1.126160   2 C  py               48      1.022079  10 C  pz        
+    30     -0.890926   6 C  s                46     -0.804916  10 C  px        
+    47      0.730404  10 C  py               22     -0.706537   4 H  s         
+    50     -0.709611  11 H  s                 9      0.697802   1 C  pz        
+
+ Vector   39  Occ=0.000000D+00  E= 9.782782D-01
+              MO Center= -6.8D-01, -3.9D-02, -2.9D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.872382   2 C  px               30     -0.814093   6 C  s         
+    18      0.740830   2 C  pz                9     -0.646355   1 C  pz        
+    20     -0.617953   3 H  s                 8      0.555767   1 C  py        
+    19      0.541474   3 H  s                17     -0.500918   2 C  py        
+    38      0.470214   9 H  s                21      0.464628   4 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.925072D-01
+              MO Center=  2.2D-01,  1.7D-01, -1.1D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.461313  10 C  px               17     -1.009203   2 C  py        
+    16     -0.963027   2 C  px               52     -0.932750  12 H  s         
+     6     -0.798387   1 C  s                 9     -0.759367   1 C  pz        
+     8      0.719889   1 C  py               42     -0.704708  10 C  px        
+    37     -0.693359   8 H  s                24      0.669421   5 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.041809D+00
+              MO Center= -6.0D-01, -5.7D-02, -2.6D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.833691   3 H  s                18      0.694561   2 C  pz        
+    19     -0.631585   3 H  s                37     -0.555884   8 H  s         
+    21      0.516706   4 H  s                39      0.516199   9 H  s         
+    50     -0.516655  11 H  s                31      0.511773   6 C  px        
+    49      0.483734  11 H  s                22     -0.468891   4 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.057624D+00
+              MO Center=  6.0D-01, -4.5D-01,  4.4D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.360147   6 C  py               37     -1.226993   8 H  s         
+    35      1.209697   7 H  s                31      0.897630   6 C  px        
+    22      0.789001   4 H  s                46     -0.789915  10 C  px        
+    28     -0.669301   6 C  py                8     -0.607241   1 C  py        
+    52      0.553311  12 H  s                33     -0.538618   6 C  pz        
+
+ Vector   43  Occ=0.000000D+00  E= 1.085150D+00
+              MO Center= -1.4D-01,  5.0D-02, -5.2D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.883129   9 H  s                20     -0.716094   3 H  s         
+    51      0.691896  12 H  s                38     -0.600650   9 H  s         
+    23     -0.578158   5 H  s                16      0.567683   2 C  px        
+    19      0.530685   3 H  s                52     -0.531638  12 H  s         
+    46     -0.462293  10 C  px                6      0.432773   1 C  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.087448D+00
+              MO Center= -7.2D-01,  1.5D-01, -7.3D-02, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      0.780395   4 H  s                39      0.736545   9 H  s         
+    50     -0.733258  11 H  s                49      0.632530  11 H  s         
+    21     -0.625014   4 H  s                32     -0.588155   6 C  py        
+    23      0.578153   5 H  s                 9     -0.568833   1 C  pz        
+    20     -0.505110   3 H  s                31     -0.456501   6 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.117258D+00
+              MO Center= -1.7D-01, -3.6D-01,  1.9D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.112807   5 H  s                23     -0.765102   5 H  s         
+    51     -0.655557  12 H  s                30      0.620854   6 C  s         
+    35     -0.598056   7 H  s                52      0.565594  12 H  s         
+     6     -0.555343   1 C  s                16     -0.463483   2 C  px        
+    49      0.434710  11 H  s                 9     -0.425260   1 C  pz        
+
+ Vector   46  Occ=0.000000D+00  E= 1.145068D+00
+              MO Center=  2.7D-01,  4.9D-01, -2.9D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.093281  10 C  py               52     -1.009497  12 H  s         
+    17      0.906165   2 C  py               16     -0.891348   2 C  px        
+    31     -0.790354   6 C  px               18     -0.653494   2 C  pz        
+    37      0.634829   8 H  s                50     -0.588176  11 H  s         
+     6     -0.573127   1 C  s                46      0.534360  10 C  px        
+
+ Vector   47  Occ=0.000000D+00  E= 1.165846D+00
+              MO Center= -1.2D-01, -2.3D-01,  1.1D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.512527   2 C  px               30     -1.531071   6 C  s         
+    31      1.296521   6 C  px               17     -1.173376   2 C  py        
+    18      1.024016   2 C  pz               45      0.909565  10 C  s         
+     8      0.834497   1 C  py               35     -0.654741   7 H  s         
+    12     -0.607650   2 C  px               15      0.605653   2 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.431420D+00
+              MO Center=  5.0D-01, -3.5D-01,  2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.356503   6 C  s                26     -1.269012   6 C  s         
+    11     -0.927299   2 C  s                15      0.878925   2 C  s         
+    16     -0.866643   2 C  px               37     -0.635422   8 H  s         
+    35     -0.606655   7 H  s                 2     -0.555111   1 C  s         
+    45      0.531636  10 C  s                41     -0.513928  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.514387D+00
+              MO Center=  6.8D-01, -4.6D-01,  3.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.102214   2 C  py               32     -2.260656   6 C  py        
+    16      2.242275   2 C  px               45     -1.642947  10 C  s         
+    31     -1.461069   6 C  px               18     -1.353779   2 C  pz        
+     6      1.330089   1 C  s                33      1.050351   6 C  pz        
+    35     -0.823039   7 H  s                 7      0.817231   1 C  px        
+
+ Vector   50  Occ=0.000000D+00  E= 1.756290D+00
+              MO Center=  4.0D-01, -2.5D-01,  1.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.562380   6 C  s                 6     -2.259673   1 C  s         
+    16     -1.804531   2 C  px               45     -1.768387  10 C  s         
+    15     -1.556606   2 C  s                26     -1.270154   6 C  s         
+     2      1.015722   1 C  s                41      0.974616  10 C  s         
+    31     -0.813403   6 C  px               32      0.744409   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.898168D+00
+              MO Center=  1.8D-01,  3.2D-02,  3.8D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.146697   2 C  s                45     -3.003828  10 C  s         
+    30     -2.485468   6 C  s                 6     -2.067347   1 C  s         
+    11     -1.656695   2 C  s                41      1.065722  10 C  s         
+     2      0.717733   1 C  s                31      0.669264   6 C  px        
+    47      0.597460  10 C  py               16      0.529584   2 C  px        
+
+ Vector   52  Occ=0.000000D+00  E= 2.047200D+00
+              MO Center= -5.9D-01,  5.3D-02, -1.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.332397   1 C  s                45     -3.766484  10 C  s         
+    17      2.176622   2 C  py               16      1.663456   2 C  px        
+     2     -1.569686   1 C  s                41      1.422664  10 C  s         
+    18     -0.831995   2 C  pz                7      0.818730   1 C  px        
+    47      0.779978  10 C  py               32     -0.748740   6 C  py        
 
 
  center of mass
  --------------
- x =   0.00180087 y =   0.04502249 z =   0.00066008
+ x =   0.16164811 y =  -0.23647184 z =   0.10727350
 
  moments of inertia (a.u.)
  ------------------
-         201.196423322045           0.342063825592          19.037135197264
-           0.342063825592         216.739320386373          -3.315896106285
-          19.037135197264          -3.315896106285         391.522915830328
+         207.823672786277         -23.165995600798         -21.416955486769
+         -23.165995600798         246.846944232850          73.420212137775
+         -21.416955486769          73.420212137775         340.049155610363
 
      Multipole analysis of the density
      ---------------------------------
@@ -94722,19 +164836,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.007890     -0.003945     -0.003945      0.000000
-     1   0 1 0     -0.197198     -0.098599     -0.098599     -0.000000
-     1   0 0 1     -0.002914     -0.001457     -0.001457     -0.000000
+     1   1 0 0     -0.161332     -2.118810     -2.118810      4.076287
+     1   0 1 0      0.047610      3.613018      3.613018     -7.178426
+     1   0 0 1     -0.099166     -1.408965     -1.408965      2.718764
 
-     2   2 0 0    -18.856011    -76.172992    -76.172992    133.489973
-     2   1 1 0     -0.006489      0.150941      0.150941     -0.308371
-     2   1 0 1     -0.201907      5.955286      5.955286    -12.112479
-     2   0 2 0    -19.092299    -70.214264    -70.214264    121.336229
-     2   0 1 1      0.034132     -1.021121     -1.021121      2.076375
-     2   0 0 2    -20.874039    -16.642309    -16.642309     12.410579
+     2   2 0 0    -19.156640    -71.290831    -71.290831    123.425022
+     2   1 1 0      0.414780     -7.179650     -7.179650     14.774080
+     2   1 0 1      0.032636     -6.514153     -6.514153     13.060941
+     2   0 2 0    -19.478917    -60.041330    -60.041330    100.603742
+     2   0 1 1     -0.475895     23.057279     23.057279    -46.590454
+     2   0 0 2    -20.493895    -30.377679    -30.377679     40.261463
 
 
- Parallel integral file used      21 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -94755,28 +164930,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.457175  -1.199506   0.220930   -0.000038   0.000049   0.000004
-   2 C       0.009778   0.244424   0.003594   -0.000000  -0.000007  -0.000001
-   3 H      -2.749358  -2.391548  -1.452883    0.000013  -0.000015   0.000010
-   4 H      -4.068302   0.082635   0.405727    0.000004  -0.000009   0.000001
-   5 H      -2.418913  -2.455680   1.872750    0.000013  -0.000018  -0.000016
-   6 C       2.353812  -1.384911  -0.258694    0.000042   0.000046  -0.000001
-   7 H       2.547457  -2.645466   1.378826   -0.000015  -0.000015  -0.000011
-   8 H       4.062470  -0.230675  -0.407001   -0.000004  -0.000008  -0.000000
-   9 H       2.217678  -2.584608  -1.946935   -0.000013  -0.000016   0.000014
-  10 C       0.110544   2.763990   0.040386   -0.000000   0.000001  -0.000001
-  11 H      -1.582420   3.907580   0.229291   -0.000011  -0.000004   0.000001
-  12 H       1.889630   3.773778  -0.117073    0.000011  -0.000005  -0.000001
+   1 C      -2.260971  -1.549370   0.356206   -0.000092   0.000816  -0.002982
+   2 C       0.301251  -0.280086   0.271513   -0.001160   0.001568  -0.004449
+   3 H      -2.902546  -2.094081  -1.548082   -0.002579  -0.001487  -0.000830
+   4 H      -3.690208  -0.265326   1.129159    0.000720  -0.000247  -0.001304
+   5 H      -2.181468  -3.248200   1.518862    0.001741   0.002531  -0.001589
+   6 C       2.417994  -1.318080   1.126411   -0.000913   0.000133  -0.008721
+   7 H       2.388459  -3.063732   2.175400   -0.003043   0.006674  -0.000203
+   8 H       4.212520  -0.353243   0.901379   -0.001518   0.001592  -0.001947
+   9 H       0.060693   1.367491  -3.105131    0.008371  -0.021581   0.009163
+  10 C       0.373943   2.135848  -1.204161   -0.002049   0.003391   0.001827
+  11 H      -1.033147   3.502098  -0.499028    0.001423   0.004783   0.011405
+  12 H       2.228682   3.046693  -1.153609   -0.000901   0.001827  -0.000369
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.09   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     1
- neb: final energy  -156.37324321788495     
+ neb: final energy  -156.36598747812050     
  neb: running bead                     2
 
                                  NWChem DFT Module
@@ -94786,6 +164961,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -94802,9 +164987,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -94833,7 +165018,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -94845,321 +165030,569 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    675.8
-   Time prior to 1st pass:    675.8
+   Time after variat. SCF:    111.3
+   Time prior to 1st pass:    111.3
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214733
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.915D+05 #integrals = 8.760D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1145156
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3714063418 -2.76D+02  8.28D-08  1.01D-11   676.7
- d= 0,ls=0.0,diis     2   -156.3714063418  2.27D-13  4.52D-08  1.36D-11   677.0
- d= 0,ls=0.0,diis     3   -156.3714063418 -1.93D-12  5.14D-09  1.28D-13   677.3
- d= 0,ls=0.0,diis     4   -156.3714063418  1.19D-12  1.11D-09  2.32D-15   677.6
-  Singularity in Pulay matrix. Error and Fock matrices removed. 
- d= 0,ls=0.0,diis     5   -156.3714063418 -7.96D-13  1.74D-10  5.56D-17   677.9
-  Singularity in Pulay matrix. Error and Fock matrices removed. 
-  Singularity in Pulay matrix. Error and Fock matrices removed. 
-  Singularity in Pulay matrix. Error and Fock matrices removed. 
-  Singularity in Pulay matrix. Error and Fock matrices removed. 
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3714063418 -5.68D-14  1.38D-10  1.78D-17   678.2
- d= 0,ls=0.0,diis     7   -156.3714063418  2.27D-13  1.48D-10  2.08D-17   678.5
+ d= 0,ls=0.0,diis     1   -156.3694557882 -2.76D+02  4.59D-07  2.23D-10   111.4
+ d= 0,ls=0.0,diis     2   -156.3694557882 -6.76D-12  2.06D-07  2.32D-10   111.4
 
 
-         Total DFT energy =     -156.371406341843
-      One electron energy =     -445.192366113470
-           Coulomb energy =      193.865444306974
-    Exchange-Corr. energy =      -24.594749617083
- Nuclear repulsion energy =      119.550265081737
+         Total DFT energy =     -156.369455788191
+      One electron energy =     -445.817205239862
+           Coulomb energy =      194.184926338213
+    Exchange-Corr. energy =      -24.604701865764
+ Nuclear repulsion energy =      119.867524979222
 
- Numeric. integr. density =       31.999984398120
+ Numeric. integr. density =       31.999990386705
 
-     Total iterative time =      2.7s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.010089D+01
-              MO Center=  6.0D-02,  1.5D+00,  1.8D-02, r^2= 3.2D-02
+ Vector    1  Occ=2.000000D+00  E=-1.012695D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.4D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985097  10 C  s         
+    10      0.985377   2 C  s                11      0.110218   2 C  s         
+    15     -0.096236   2 C  s                30      0.033617   6 C  s         
+     1     -0.026864   1 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.048882D-01
-              MO Center=  2.3D-02,  5.1D-02,  2.2D-02, r^2= 1.8D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011363D+01
+              MO Center= -1.2D+00, -8.0D-01,  1.8D-01, r^2= 8.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.332913   2 C  s                30      0.243421   6 C  s         
-     6      0.234515   1 C  s                45      0.196406  10 C  s         
-    11      0.171301   2 C  s                10     -0.162178   2 C  s         
+     1      0.981822   1 C  s                 2      0.112306   1 C  s         
+     6     -0.095255   1 C  s                40     -0.091402  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.903670D-01
-              MO Center= -2.8D-01, -5.9D-01,  3.4D-02, r^2= 2.8D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011073D+01
+              MO Center=  1.9D-01,  1.1D+00, -6.4D-01, r^2= 8.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.505168   1 C  s                30     -0.409903   6 C  s         
-     1     -0.165606   1 C  s                 2      0.156706   1 C  s         
+    40      0.981786  10 C  s                41      0.111992  10 C  s         
+    45     -0.093614  10 C  s                 1      0.090080   1 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.787740D-01
-              MO Center=  2.3D-01,  3.7D-01, -5.8D-03, r^2= 2.8D+00
+ Vector    4  Occ=2.000000D+00  E=-1.009879D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.1D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.414539  10 C  s                30     -0.357230   6 C  s         
-     6     -0.215378   1 C  s                13      0.196732   2 C  py        
-    41      0.171536  10 C  s                40     -0.162984  10 C  s         
+    25      0.985161   6 C  s                26      0.106596   6 C  s         
+    30     -0.081675   6 C  s                15      0.025664   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.189717D-01
-              MO Center=  2.2D-02,  4.5D-01,  1.5D-02, r^2= 3.5D+00
+ Vector    5  Occ=2.000000D+00  E=-8.068592D-01
+              MO Center=  1.2D-01, -1.1D-01,  5.0D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468681   2 C  s                45     -0.283422  10 C  s         
-    43     -0.209023  10 C  py               30     -0.190781   6 C  s         
-     6     -0.186816   1 C  s         
+    15      0.332683   2 C  s                45      0.247149  10 C  s         
+     6      0.229556   1 C  s                30      0.194996   6 C  s         
+    11      0.171207   2 C  s                10     -0.162526   2 C  s         
+    26      0.112097   6 C  s                40     -0.103465  10 C  s         
+    41      0.102397  10 C  s                25     -0.101466   6 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.525897D-01
-              MO Center=  1.7D-02,  4.8D-01,  3.1D-02, r^2= 3.2D+00
+ Vector    6  Occ=2.000000D+00  E=-6.911905D-01
+              MO Center= -5.7D-01, -8.9D-02, -1.1D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.272242  10 C  px               12      0.205779   2 C  px        
-    28      0.182700   6 C  py               46      0.175980  10 C  px        
-    49     -0.158709  11 H  s                 4     -0.157256   1 C  py        
-    16      0.150017   2 C  px        
+     6      0.508424   1 C  s                45     -0.409639  10 C  s         
+     1     -0.166159   1 C  s                 2      0.157033   1 C  s         
+    40      0.133569  10 C  s                41     -0.125410  10 C  s         
+    23      0.101006   5 H  s                12     -0.100290   2 C  px        
+    13     -0.100689   2 C  py               19      0.093812   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.436670D-01
-              MO Center= -3.5D-02,  1.3D-01,  4.9D-02, r^2= 3.4D+00
+ Vector    7  Occ=2.000000D+00  E=-6.786885D-01
+              MO Center=  5.0D-01, -1.2D-01,  1.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.227826   2 C  py               43     -0.211929  10 C  py        
-    27      0.206389   6 C  px                3     -0.184780   1 C  px        
-    21      0.155288   4 H  s                17      0.153061   2 C  py        
+    30      0.414873   6 C  s                45     -0.352244  10 C  s         
+     6     -0.214639   1 C  s                26      0.172740   6 C  s         
+    25     -0.164254   6 C  s                12      0.152268   2 C  px        
+    40      0.114781  10 C  s                41     -0.109864  10 C  s         
+    34      0.097703   7 H  s                13     -0.097112   2 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.316329D-01
-              MO Center=  4.0D-02, -7.6D-01, -5.0D-02, r^2= 2.7D+00
+ Vector    8  Occ=2.000000D+00  E=-5.182734D-01
+              MO Center=  4.4D-01, -2.7D-01,  2.2D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.258649   6 C  pz                5      0.238318   1 C  pz        
-    33      0.189723   6 C  pz                9      0.174812   1 C  pz        
-    14      0.158657   2 C  pz               38     -0.155820   9 H  s         
+    15      0.470102   2 C  s                30     -0.279300   6 C  s         
+    45     -0.198396  10 C  s                 6     -0.186441   1 C  s         
+    27     -0.179418   6 C  px                3      0.146531   1 C  px        
+    43     -0.143145  10 C  py               11      0.137741   2 C  s         
+    10     -0.134241   2 C  s                36     -0.125762   8 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.843749D-01
-              MO Center= -1.6D-01, -9.5D-01, -8.2D-02, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.517775D-01
+              MO Center=  4.5D-01, -3.0D-01,  2.6D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.290961   1 C  pz               29     -0.264530   6 C  pz        
-     9      0.233072   1 C  pz               33     -0.212299   6 C  pz        
-    19     -0.182048   3 H  s                20     -0.167782   3 H  s         
-    38      0.165448   9 H  s         
+    28      0.225499   6 C  py                3     -0.165777   1 C  px        
+    34     -0.158616   7 H  s                32      0.142183   6 C  py        
+    13      0.138312   2 C  py               12      0.135469   2 C  px        
+    36      0.133860   8 H  s                35     -0.127109   7 H  s         
+    42      0.121369  10 C  px               43     -0.121739  10 C  py        
 
- Vector   13  Occ=2.000000D+00  E=-3.703141D-01
-              MO Center= -4.6D-01, -1.4D-02,  1.2D-01, r^2= 3.8D+00
+ Vector   10  Occ=2.000000D+00  E=-4.443068D-01
+              MO Center=  2.0D-01, -1.6D-01,  1.1D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.264622   1 C  py                8      0.209221   1 C  py        
-    42      0.197353  10 C  px               21      0.191472   4 H  s         
-    22      0.179744   4 H  s         
+    27      0.193131   6 C  px                4      0.187324   1 C  py        
+    42     -0.178756  10 C  px               12     -0.177177   2 C  px        
+    23     -0.150302   5 H  s                51     -0.149598  12 H  s         
+    30      0.137962   6 C  s                43     -0.137260  10 C  py        
+     8      0.133285   1 C  py               46     -0.131420  10 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.641159D-01
-              MO Center=  5.2D-01, -2.1D-01,  1.7D-02, r^2= 3.0D+00
+ Vector   11  Occ=2.000000D+00  E=-4.360596D-01
+              MO Center= -4.2D-01,  3.0D-01, -3.5D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28     -0.275297   6 C  py               13      0.261284   2 C  py        
-    43     -0.236782  10 C  py               32     -0.222478   6 C  py        
-    17      0.164797   2 C  py               36     -0.161185   8 H  s         
-    37     -0.155861   8 H  s                 4     -0.153767   1 C  py        
+    44      0.234114  10 C  pz               38     -0.169223   9 H  s         
+    48      0.168541  10 C  pz                5      0.161380   1 C  pz        
+    39     -0.150237   9 H  s                 4      0.144083   1 C  py        
+    21      0.128927   4 H  s                49      0.128543  11 H  s         
+    43      0.126327  10 C  py                9      0.117835   1 C  pz        
 
- Vector   15  Occ=2.000000D+00  E=-3.338035D-01
-              MO Center=  6.0D-03,  2.5D-01,  2.7D-02, r^2= 3.1D+00
+ Vector   12  Occ=2.000000D+00  E=-3.878203D-01
+              MO Center= -8.5D-01, -6.8D-03, -3.2D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.294634   2 C  px                3     -0.241084   1 C  px        
-    27     -0.232515   6 C  px               16      0.203281   2 C  px        
-     7     -0.194097   1 C  px               31     -0.183872   6 C  px        
-    42     -0.179799  10 C  px               50      0.156756  11 H  s         
-    46     -0.153095  10 C  px        
+     5      0.277486   1 C  pz                9      0.221657   1 C  pz        
+    19     -0.192372   3 H  s                44     -0.190322  10 C  pz        
+    20     -0.177600   3 H  s                48     -0.152272  10 C  pz        
+    21      0.151385   4 H  s                38      0.149074   9 H  s         
+    43     -0.148428  10 C  py               49     -0.140877  11 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.410484D-01
-              MO Center=  2.6D-02,  6.4D-01,  3.1D-02, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.701893D-01
+              MO Center= -3.1D-01, -5.5D-01,  2.8D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.376015  10 C  pz               44      0.348043  10 C  pz        
-    18      0.312812   2 C  pz               14      0.308942   2 C  pz        
+     4      0.210006   1 C  py               23     -0.196491   5 H  s         
+    27     -0.193476   6 C  px               24     -0.184001   5 H  s         
+     8      0.170824   1 C  py                3     -0.166229   1 C  px        
+    42      0.146453  10 C  px                5     -0.143089   1 C  pz        
+    36     -0.142905   8 H  s                37     -0.142122   8 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.539947D-02
-              MO Center=  3.3D-03,  5.6D-01,  2.9D-02, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.598601D-01
+              MO Center=  2.1D-01,  5.3D-01, -2.5D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.635320  10 C  pz               18      0.615159   2 C  pz        
-    14      0.373376   2 C  pz               44     -0.339686  10 C  pz        
-    20      0.331064   3 H  s                39      0.309109   9 H  s         
-    24     -0.207720   5 H  s                35     -0.193362   7 H  s         
+    42      0.270407  10 C  px               12     -0.231709   2 C  px        
+    46      0.225492  10 C  px               51      0.182462  12 H  s         
+    52      0.181180  12 H  s                 3      0.177839   1 C  px        
+    27      0.158177   6 C  px               16     -0.143813   2 C  px        
+    50     -0.144240  11 H  s                 7      0.136801   1 C  px        
 
- Vector   18  Occ=0.000000D+00  E= 1.186879D-01
-              MO Center=  1.4D-02, -3.5D-01,  5.6D-03, r^2= 6.2D+00
+ Vector   15  Occ=2.000000D+00  E=-3.333942D-01
+              MO Center=  3.0D-01, -2.0D-01,  1.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.252415   1 C  s                30      1.199037   6 C  s         
-    37     -0.676577   8 H  s                24     -0.667353   5 H  s         
-    22     -0.662774   4 H  s                45      0.653735  10 C  s         
-    35     -0.632992   7 H  s                20     -0.612712   3 H  s         
-    39     -0.604012   9 H  s                52     -0.557066  12 H  s         
+    13      0.253312   2 C  py               43     -0.216768  10 C  py        
+    17      0.175483   2 C  py                3     -0.173854   1 C  px        
+    44      0.170058  10 C  pz               47     -0.166263  10 C  py        
+    35      0.165419   7 H  s                 4     -0.158901   1 C  py        
+    28     -0.153915   6 C  py               34      0.149521   7 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.577589D-01
-              MO Center=  2.5D-01, -3.4D-01,  3.7D-02, r^2= 5.7D+00
+ Vector   16  Occ=2.000000D+00  E=-2.407963D-01
+              MO Center=  6.0D-01, -3.7D-01,  2.9D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.863483   8 H  s                 8     -0.726224   1 C  py        
-    32     -0.722656   6 C  py               35     -0.696282   7 H  s         
-    22      0.691781   4 H  s                24     -0.686173   5 H  s         
-    39     -0.623206   9 H  s                52      0.611656  12 H  s         
-    20     -0.545692   3 H  s                45     -0.455163  10 C  s         
+    33      0.329320   6 C  pz               29      0.303175   6 C  pz        
+    18      0.282192   2 C  pz               14      0.272941   2 C  pz        
+    32      0.184327   6 C  py               28      0.173622   6 C  py        
+    13      0.136616   2 C  py               17      0.135795   2 C  py        
+    39      0.133018   9 H  s                20      0.127801   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.676078D-01
-              MO Center= -2.8D-01,  7.0D-01,  7.1D-02, r^2= 5.2D+00
+ Vector   17  Occ=0.000000D+00  E= 3.752504D-02
+              MO Center=  5.1D-01, -3.6D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.061653  11 H  s                52     -0.863141  12 H  s         
-    46      0.826439  10 C  px               22      0.678931   4 H  s         
-     7      0.635248   1 C  px               31      0.482503   6 C  px        
-     6      0.469273   1 C  s                30     -0.452202   6 C  s         
-    24     -0.426719   5 H  s                37     -0.401867   8 H  s         
+    33     -0.551654   6 C  pz               18      0.536878   2 C  pz        
+    20      0.339560   3 H  s                14      0.326845   2 C  pz        
+    32     -0.319582   6 C  py               17      0.297542   2 C  py        
+    39      0.291745   9 H  s                29     -0.290146   6 C  pz        
+    22     -0.212638   4 H  s                50     -0.200422  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.838094D-01
-              MO Center= -2.0D-01, -8.0D-01, -8.0D-02, r^2= 6.0D+00
+ Vector   18  Occ=0.000000D+00  E= 1.183333D-01
+              MO Center= -2.3D-01,  6.7D-02, -1.6D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.735626   1 C  s                30     -1.574984   6 C  s         
-    22     -0.880109   4 H  s                20     -0.838008   3 H  s         
-    39      0.823601   9 H  s                35      0.736027   7 H  s         
-    24     -0.685498   5 H  s                37      0.677338   8 H  s         
-     7     -0.321857   1 C  px               16      0.296902   2 C  px        
+     6      1.242180   1 C  s                45      1.221287  10 C  s         
+    22     -0.667116   4 H  s                39     -0.652684   9 H  s         
+    52     -0.647299  12 H  s                24     -0.639116   5 H  s         
+    30      0.639038   6 C  s                50     -0.641865  11 H  s         
+    20     -0.630217   3 H  s                37     -0.534857   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.886465D-01
-              MO Center=  1.3D-01,  1.9D-01, -2.1D-01, r^2= 5.9D+00
+ Vector   19  Occ=0.000000D+00  E= 1.556286D-01
+              MO Center= -3.8D-02,  2.0D-01, -1.2D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.267612  10 C  s                39      0.838138   9 H  s         
-    52     -0.804198  12 H  s                30     -0.784864   6 C  s         
-    50     -0.772125  11 H  s                33      0.672657   6 C  pz        
-    24     -0.590630   5 H  s                20      0.580888   3 H  s         
-    37      0.578593   8 H  s                 9      0.569884   1 C  pz        
+    52      0.863823  12 H  s                46     -0.799271  10 C  px        
+    24      0.779307   5 H  s                50     -0.679744  11 H  s         
+    39     -0.654273   9 H  s                22     -0.599053   4 H  s         
+    37      0.564943   8 H  s                 8      0.481851   1 C  py        
+    20     -0.476454   3 H  s                30     -0.441186   6 C  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.006591D-01
-              MO Center= -3.6D-01, -8.5D-02,  1.3D-01, r^2= 5.8D+00
+ Vector   20  Occ=0.000000D+00  E= 1.684982D-01
+              MO Center=  5.2D-01, -5.5D-01,  4.5D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.246277  10 C  s                 9     -0.914396   1 C  pz        
-    20     -0.870742   3 H  s                24      0.857188   5 H  s         
-    50     -0.776313  11 H  s                52     -0.631419  12 H  s         
-    30     -0.610536   6 C  s                35      0.575364   7 H  s         
-    33     -0.554827   6 C  pz               37      0.494065   8 H  s         
+    35      1.029624   7 H  s                37     -0.909570   8 H  s         
+    24      0.703887   5 H  s                32      0.680241   6 C  py        
+     8      0.609749   1 C  py               52     -0.467950  12 H  s         
+    22     -0.411876   4 H  s                50      0.402351  11 H  s         
+     6      0.393193   1 C  s                46      0.386232  10 C  px        
 
- Vector   24  Occ=0.000000D+00  E= 2.056679D-01
-              MO Center=  2.4D-01, -1.1D+00, -7.8D-02, r^2= 4.4D+00
+ Vector   21  Occ=0.000000D+00  E= 1.834435D-01
+              MO Center= -7.2D-01,  8.9D-02, -3.0D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35     -1.111094   7 H  s                39      1.056709   9 H  s         
-    33      1.034129   6 C  pz               20     -0.897533   3 H  s         
-     9     -0.805815   1 C  pz               24      0.806134   5 H  s         
-    30      0.307084   6 C  s                37     -0.283235   8 H  s         
-    45     -0.278986  10 C  s                29      0.266755   6 C  pz        
+     6      1.777385   1 C  s                45     -1.545300  10 C  s         
+    20     -0.846841   3 H  s                22     -0.837289   4 H  s         
+    39      0.790727   9 H  s                24     -0.762867   5 H  s         
+    50      0.710885  11 H  s                52      0.700675  12 H  s         
+     7     -0.303356   1 C  px               47     -0.235759  10 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.352553D-01
-              MO Center=  9.8D-02,  1.6D-01,  9.5D-02, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.902815D-01
+              MO Center=  1.1D-01, -9.3D-02, -2.0D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37     -1.055540   8 H  s                22      1.012383   4 H  s         
-    32      0.924270   6 C  py                8     -0.803429   1 C  py        
-    50     -0.763084  11 H  s                52      0.724140  12 H  s         
-    46     -0.635022  10 C  px               24     -0.615709   5 H  s         
-    35      0.567523   7 H  s                30      0.498508   6 C  s         
+    30      1.125209   6 C  s                39      0.884986   9 H  s         
+    37     -0.737618   8 H  s                20      0.674312   3 H  s         
+    35     -0.671631   7 H  s                50     -0.658823  11 H  s         
+    22     -0.642147   4 H  s                45     -0.617750  10 C  s         
+    48      0.586893  10 C  pz                8      0.516445   1 C  py        
 
- Vector   26  Occ=0.000000D+00  E= 2.527730D-01
-              MO Center= -8.5D-02, -3.4D-01,  1.3D-03, r^2= 3.6D+00
+ Vector   23  Occ=0.000000D+00  E= 1.998201D-01
+              MO Center=  1.9D-01, -2.1D-01,  2.8D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.848553   2 C  s                 6     -1.135371   1 C  s         
-    30     -1.043166   6 C  s                31      1.048045   6 C  px        
-     7     -0.977894   1 C  px               45     -0.725521  10 C  s         
-    17     -0.703198   2 C  py                8     -0.558950   1 C  py        
-    47      0.375177  10 C  py               52      0.291426  12 H  s         
+    30      1.428758   6 C  s                35     -0.878283   7 H  s         
+    45     -0.779105  10 C  s                37     -0.768326   8 H  s         
+    22      0.736977   4 H  s                 9     -0.687895   1 C  pz        
+    20     -0.663131   3 H  s                50      0.625413  11 H  s         
+    52      0.625374  12 H  s                 6     -0.526224   1 C  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.454881D-01
-              MO Center=  8.1D-02,  2.2D-01,  6.2D-03, r^2= 4.8D+00
+ Vector   24  Occ=0.000000D+00  E= 2.075905D-01
+              MO Center= -8.2D-01,  3.1D-01, -5.5D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.332140   2 C  px               46     -1.473348  10 C  px        
-    30     -1.149940   6 C  s                52      1.143474  12 H  s         
-     6      1.090841   1 C  s                50     -1.077629  11 H  s         
-    32     -0.986905   6 C  py               31      0.951613   6 C  px        
-     8      0.941346   1 C  py                7      0.927889   1 C  px        
+    20      1.059638   3 H  s                39     -1.030961   9 H  s         
+    50      1.006156  11 H  s                22     -0.839270   4 H  s         
+     9      0.832264   1 C  pz               48     -0.807975  10 C  pz        
+    47     -0.529184  10 C  py                8      0.328430   1 C  py        
+    45     -0.266782  10 C  s                52      0.261148  12 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.309463D-01
-              MO Center=  4.8D-02,  1.2D+00,  2.2D-02, r^2= 3.4D+00
+ Vector   25  Occ=0.000000D+00  E= 2.354377D-01
+              MO Center=  2.1D-01, -1.8D-01,  2.3D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.090962   2 C  py               45     -2.901720  10 C  s         
-    47      2.844945  10 C  py               15      2.301901   2 C  s         
-     7      0.877314   1 C  px               31     -0.865873   6 C  px        
-    37      0.630558   8 H  s                22      0.604811   4 H  s         
-     6      0.496707   1 C  s                30      0.412386   6 C  s         
+    24      1.064618   5 H  s                52     -1.013143  12 H  s         
+    35     -0.818196   7 H  s                46      0.820325  10 C  px        
+    37      0.691079   8 H  s                 8      0.678928   1 C  py        
+    22     -0.609108   4 H  s                45      0.575079  10 C  s         
+    50      0.570180  11 H  s                32     -0.479281   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.511303D-01
-              MO Center= -5.9D-02, -5.1D-01,  2.5D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.551814D-01
+              MO Center= -2.5D-01, -3.5D-02, -1.0D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.581416   6 C  px                8      0.508553   1 C  py        
-    27     -0.465702   6 C  px                7     -0.454196   1 C  px        
-     3      0.399796   1 C  px               21     -0.371825   4 H  s         
-    43      0.362102  10 C  py               36     -0.350608   8 H  s         
-     4     -0.327391   1 C  py               32      0.316450   6 C  py        
+    15      2.868388   2 C  s                 6     -1.109463   1 C  s         
+    45     -1.080031  10 C  s                 7     -0.998387   1 C  px        
+    47      0.975438  10 C  py               30     -0.735180   6 C  s         
+    16     -0.607338   2 C  px                8     -0.533791   1 C  py        
+    48     -0.376560  10 C  pz               46      0.367056  10 C  px        
+
+ Vector   27  Occ=0.000000D+00  E= 3.453740D-01
+              MO Center=  2.9D-01, -1.4D-01,  9.9D-02, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.789762   2 C  py               16      1.350658   2 C  px        
+     7      1.276961   1 C  px               32     -1.213108   6 C  py        
+    45     -1.210466  10 C  s                37      1.151376   8 H  s         
+    47      1.139381  10 C  py                6      1.123854   1 C  s         
+    35     -1.096719   7 H  s                18     -0.770570   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.332877D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.922701   6 C  s                16     -2.593236   2 C  px        
+    31     -2.435198   6 C  px               15     -2.327900   2 C  s         
+    17      1.274201   2 C  py               32      1.169988   6 C  py        
+    18     -1.152210   2 C  pz               33     -0.984702   6 C  pz        
+     8     -0.853505   1 C  py               46      0.816560  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.502937D-01
+              MO Center= -4.0D-01,  9.7D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.587018  10 C  px                8      0.569960   1 C  py        
+    42      0.460206  10 C  px                4     -0.452430   1 C  py        
+     9     -0.370220   1 C  pz               23      0.365709   5 H  s         
+    51      0.355162  12 H  s                47     -0.346791  10 C  py        
+    15     -0.307232   2 C  s                27     -0.302369   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.898121D-01
+              MO Center= -3.6D-01, -5.6D-01,  1.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.069726   1 C  px                3     -0.702482   1 C  px        
+    16      0.632216   2 C  px               32     -0.563115   6 C  py        
+    46     -0.447390  10 C  px               31     -0.410362   6 C  px        
+     6      0.358014   1 C  s                48     -0.352366  10 C  pz        
+    27      0.319472   6 C  px               15     -0.294813   2 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.049260D-01
+              MO Center=  4.0D-01, -5.0D-02,  4.0D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.822711  10 C  py               29     -0.604809   6 C  pz        
+     9      0.571598   1 C  pz               33      0.552026   6 C  pz        
+    43     -0.447144  10 C  py               14     -0.386914   2 C  pz        
+    17      0.382598   2 C  py               16     -0.322469   2 C  px        
+    49     -0.282830  11 H  s                 5     -0.274166   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.175777D-01
+              MO Center=  1.7D-01,  2.1D-01, -3.8D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.707644   2 C  px               47     -0.701079  10 C  py        
+    48      0.651951  10 C  pz                8      0.610494   1 C  py        
+    15     -0.578060   2 C  s                43      0.504451  10 C  py        
+     7      0.494276   1 C  px               44     -0.480806  10 C  pz        
+    30     -0.435918   6 C  s                18      0.414716   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.675602D-01
+              MO Center= -3.0D-01,  1.5D-01, -9.6D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.925607  10 C  pz                9     -0.744936   1 C  pz        
+    47      0.604991  10 C  py               44     -0.583113  10 C  pz        
+     8     -0.578756   1 C  py                5      0.459087   1 C  pz        
+    19     -0.342820   3 H  s                38      0.341529   9 H  s         
+     4      0.319464   1 C  py               21      0.310096   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.155209D-01
+              MO Center=  6.0D-01, -2.4D-01,  3.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.694095   6 C  pz               29     -0.613331   6 C  pz        
+    17     -0.567130   2 C  py               32      0.536716   6 C  py        
+    16      0.519640   2 C  px               30     -0.494211   6 C  s         
+    28     -0.476876   6 C  py               48     -0.454295  10 C  pz        
+    14      0.323938   2 C  pz                9     -0.321591   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.427782D-01
+              MO Center=  3.8D-01, -7.1D-02,  1.5D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.814738   2 C  px               17      0.763185   2 C  py        
+    13     -0.644549   2 C  py               47      0.635755  10 C  py        
+    30     -0.542261   6 C  s                 8      0.515786   1 C  py        
+    34      0.474795   7 H  s                48     -0.458355  10 C  pz        
+     9     -0.391297   1 C  pz               51     -0.376538  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.522925D-01
+              MO Center=  9.1D-01, -4.7D-01,  4.7D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.648380   1 C  px               36     -0.645342   8 H  s         
+    12     -0.586172   2 C  px               31      0.494628   6 C  px        
+    17      0.469692   2 C  py               30      0.462857   6 C  s         
+    16      0.458388   2 C  px               34     -0.436820   7 H  s         
+    27     -0.412002   6 C  px               46      0.345683  10 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.820966D-01
+              MO Center= -9.7D-02, -3.2D-01,  2.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.545845   2 C  pz                9     -1.016483   1 C  pz        
+    16      1.019920   2 C  px               30     -0.957267   6 C  s         
+    45      0.741860  10 C  s                46     -0.707480  10 C  px        
+    14     -0.629353   2 C  pz                6      0.577092   1 C  s         
+    17     -0.534963   2 C  py                7     -0.484362   1 C  px        
+
+ Vector   38  Occ=0.000000D+00  E= 9.330960D-01
+              MO Center= -1.8D-01, -2.6D-02, -8.1D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.195795   1 C  py               16      1.181787   2 C  px        
+    17     -1.096979   2 C  py               48      0.994887  10 C  pz        
+    30     -0.883781   6 C  s                46     -0.829603  10 C  px        
+     9      0.725055   1 C  pz               22     -0.711080   4 H  s         
+    47      0.714331  10 C  py               50     -0.705220  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.761755D-01
+              MO Center= -6.5D-01,  2.3D-02, -3.0D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.915245   2 C  px               30     -0.809791   6 C  s         
+    18      0.686249   2 C  pz               20     -0.549900   3 H  s         
+     9     -0.538549   1 C  pz               19      0.533439   3 H  s         
+     8      0.520945   1 C  py               17     -0.496343   2 C  py        
+    38      0.484055   9 H  s                21      0.475229   4 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.935719D-01
+              MO Center=  1.9D-01,  8.4D-02, -7.6D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.425887  10 C  px               17     -1.019448   2 C  py        
+    16     -0.925206   2 C  px               52     -0.895628  12 H  s         
+     6     -0.781025   1 C  s                 8      0.767416   1 C  py        
+     9     -0.771079   1 C  pz               24      0.706339   5 H  s         
+    37     -0.696324   8 H  s                42     -0.682691  10 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.042243D+00
+              MO Center= -6.1D-01, -3.5D-02, -2.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.828635   3 H  s                18      0.697533   2 C  pz        
+    19     -0.635398   3 H  s                50     -0.532438  11 H  s         
+    39      0.528152   9 H  s                37     -0.520611   8 H  s         
+    21      0.515612   4 H  s                22     -0.484147   4 H  s         
+    49      0.486554  11 H  s                31      0.477863   6 C  px        
+
+ Vector   42  Occ=0.000000D+00  E= 1.056069D+00
+              MO Center=  6.5D-01, -4.6D-01,  4.5D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.386053   6 C  py               35      1.231423   7 H  s         
+    37     -1.227872   8 H  s                31      0.885839   6 C  px        
+    46     -0.790181  10 C  px               22      0.761411   4 H  s         
+    28     -0.684307   6 C  py                8     -0.595780   1 C  py        
+    52      0.552382  12 H  s                33     -0.544380   6 C  pz        
+
+ Vector   43  Occ=0.000000D+00  E= 1.083934D+00
+              MO Center= -4.9D-01,  3.6D-01, -7.7D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.129228   9 H  s                20     -0.911896   3 H  s         
+    50     -0.748812  11 H  s                38     -0.740765   9 H  s         
+    22      0.685036   4 H  s                19      0.546746   3 H  s         
+    48      0.490040  10 C  pz                9     -0.455539   1 C  pz        
+    49      0.435404  11 H  s                44     -0.424314  10 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.088148D+00
+              MO Center= -4.4D-01, -2.1D-01,  1.9D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.816507   5 H  s                24     -0.616374   5 H  s         
+    32     -0.599426   6 C  py               51     -0.575597  12 H  s         
+    46      0.508838  10 C  px               31     -0.496116   6 C  px        
+    49      0.481466  11 H  s                21     -0.470218   4 H  s         
+    22      0.454406   4 H  s                50     -0.427762  11 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.115792D+00
+              MO Center=  1.3D-01, -1.9D-01,  1.3D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.021475   5 H  s                51     -0.753699  12 H  s         
+    52      0.752940  12 H  s                23     -0.716348   5 H  s         
+    35     -0.619278   7 H  s                30      0.545416   6 C  s         
+    37     -0.527862   8 H  s                 6     -0.500138   1 C  s         
+    31      0.500015   6 C  px               16     -0.372440   2 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.147254D+00
+              MO Center= -1.4D-01,  4.9D-01, -3.8D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.023837  10 C  py               52     -0.960410  12 H  s         
+    17      0.684990   2 C  py                6     -0.610120   1 C  s         
+    24      0.603939   5 H  s                46      0.593588  10 C  px        
+    50     -0.595861  11 H  s                16     -0.581929   2 C  px        
+    31     -0.541955   6 C  px                8      0.529469   1 C  py        
+
+ Vector   47  Occ=0.000000D+00  E= 1.164309D+00
+              MO Center=  8.4D-03, -2.9D-01,  2.1D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.622506   2 C  px               30     -1.589601   6 C  s         
+    31      1.381336   6 C  px               17     -1.292000   2 C  py        
+    18      1.144485   2 C  pz               45      0.855721  10 C  s         
+     8      0.773594   1 C  py               35     -0.725249   7 H  s         
+    15      0.640507   2 C  s                12     -0.636929   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.428962D+00
+              MO Center=  5.0D-01, -3.4D-01,  2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.332558   6 C  s                26     -1.261945   6 C  s         
+    11     -0.926780   2 C  s                15      0.882501   2 C  s         
+    16     -0.846263   2 C  px               37     -0.627856   8 H  s         
+    35     -0.600508   7 H  s                 2     -0.548919   1 C  s         
+    45      0.544717  10 C  s                41     -0.529019  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.516524D+00
+              MO Center=  6.6D-01, -4.5D-01,  3.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.090534   2 C  py               32     -2.266212   6 C  py        
+    16      2.240951   2 C  px               45     -1.598143  10 C  s         
+    31     -1.440898   6 C  px               18     -1.343381   2 C  pz        
+     6      1.306500   1 C  s                33      1.039117   6 C  pz        
+     7      0.824882   1 C  px               35     -0.821604   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.752733D+00
+              MO Center=  4.3D-01, -2.5D-01,  1.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.630399   6 C  s                 6     -2.187348   1 C  s         
+    16     -1.827665   2 C  px               45     -1.767964  10 C  s         
+    15     -1.648976   2 C  s                26     -1.284533   6 C  s         
+     2      0.983049   1 C  s                41      0.971203  10 C  s         
+    31     -0.832500   6 C  px               32      0.730543   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.904158D+00
+              MO Center=  1.4D-01, -6.1D-03,  3.5D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.095378   2 C  s                45     -2.931604  10 C  s         
+    30     -2.378043   6 C  s                 6     -2.265542   1 C  s         
+    11     -1.650798   2 C  s                41      1.037452  10 C  s         
+     2      0.789949   1 C  s                31      0.641759   6 C  px        
+    47      0.559324  10 C  py                7     -0.548871   1 C  px        
+
+ Vector   52  Occ=0.000000D+00  E= 2.043982D+00
+              MO Center= -5.8D-01,  8.4D-02, -1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.257286   1 C  s                45     -3.850538  10 C  s         
+    17      2.183044   2 C  py               16      1.650029   2 C  px        
+     2     -1.554373   1 C  s                41      1.440595  10 C  s         
+    18     -0.874747   2 C  pz                7      0.795521   1 C  px        
+    32     -0.796359   6 C  py               47      0.760360  10 C  py        
 
 
  center of mass
  --------------
- x =  -0.00793956 y =   0.04747956 z =   0.04824463
+ x =   0.16205953 y =  -0.23535594 z =   0.10862371
 
  moments of inertia (a.u.)
  ------------------
-         200.761985642807          -3.773686267203          18.653500067425
-          -3.773686267203         213.975659134774          -0.252894404101
-          18.653500067425          -0.252894404101         388.203881937125
+         209.344611664534         -23.035601904667         -22.039174988220
+         -23.035601904667         248.394565447506          74.752271458375
+         -22.039174988220          74.752271458375         340.372224794675
 
      Multipole analysis of the density
      ---------------------------------
@@ -95168,19 +165601,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.022632      0.139815      0.139815     -0.302262
-     1   0 1 0     -0.201406     -0.126371     -0.126371      0.051335
-     1   0 0 1     -0.070884     -0.638862     -0.638862      1.206840
+     1   1 0 0     -0.159425     -2.114942     -2.114942      4.070458
+     1   0 1 0      0.046001      3.577651      3.577651     -7.109301
+     1   0 0 1     -0.113046     -1.409142     -1.409142      2.705239
 
-     2   2 0 0    -18.865757    -75.256290    -75.256290    131.646823
-     2   1 1 0      0.051584     -1.139738     -1.139738      2.331059
-     2   1 0 1     -0.164171      5.848565      5.848565    -11.861300
-     2   0 2 0    -19.192890    -70.014009    -70.014009    120.835128
-     2   0 1 1     -0.147809     -0.044589     -0.044589     -0.058631
-     2   0 0 2    -20.865914    -16.673581    -16.673581     12.481248
+     2   2 0 0    -19.121782    -71.350572    -71.350572    123.579362
+     2   1 1 0      0.363969     -7.118548     -7.118548     14.601066
+     2   1 0 1      0.060925     -6.699465     -6.699465     13.459855
+     2   0 2 0    -19.440594    -60.143010    -60.143010    100.845426
+     2   0 1 1     -0.574866     23.490380     23.490380    -47.555627
+     2   0 0 2    -20.490526    -30.794109    -30.794109     41.097691
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -95201,28 +165695,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.451088  -1.242262   0.268189    0.000497  -0.001088  -0.000434
-   2 C      -0.010332   0.254309   0.151110   -0.000009   0.000465   0.003451
-   3 H      -2.746724  -2.265662  -1.521061   -0.000765  -0.001422  -0.001093
-   4 H      -4.069329   0.000570   0.580551    0.001611   0.000361  -0.000865
-   5 H      -2.378573  -2.674574   1.768794    0.000374  -0.001762  -0.000700
-   6 C       2.325534  -1.340434  -0.203798   -0.000958   0.002209   0.001741
-   7 H       2.457403  -2.847137   1.212210    0.000506   0.000591   0.000382
-   8 H       4.060121  -0.216021  -0.141948    0.000778  -0.000158   0.000596
-   9 H       2.149305  -2.208664  -2.078459   -0.005358   0.004811   0.000217
-  10 C       0.112287   2.766833   0.034528    0.000957  -0.000107  -0.000388
-  11 H      -1.563295   3.943738   0.117949   -0.000265  -0.001393  -0.000756
-  12 H       1.930424   3.688408  -0.231371    0.002633  -0.002506  -0.002151
+   1 C      -2.260656  -1.549326   0.361397   -0.000040   0.000835  -0.002034
+   2 C       0.303729  -0.282303   0.272285   -0.000780   0.001292  -0.001113
+   3 H      -2.891287  -2.080581  -1.549870   -0.001954  -0.001009  -0.000902
+   4 H      -3.693203  -0.264215   1.130914    0.000092   0.000027  -0.001275
+   5 H      -2.191601  -3.256039   1.516255    0.001417   0.001787  -0.001321
+   6 C       2.418699  -1.314273   1.149722   -0.000477   0.000354  -0.005454
+   7 H       2.403895  -3.085991   2.163214   -0.002133   0.004171  -0.000670
+   8 H       4.216795  -0.357926   0.904709   -0.001090   0.001594  -0.002320
+   9 H       0.023541   1.473193  -3.150096    0.005308  -0.014541   0.006564
+  10 C       0.375306   2.133021  -1.218429   -0.000870   0.001481   0.002021
+  11 H      -1.046787   3.490269  -0.545813    0.001287   0.002659   0.006677
+  12 H       2.226637   3.049278  -1.153919   -0.000760   0.001351  -0.000173
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     2
- neb: final energy  -156.37140634184277     
+ neb: final energy  -156.36945578819132     
  neb: running bead                     3
 
                                  NWChem DFT Module
@@ -95232,6 +165726,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -95248,9 +165752,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -95279,7 +165783,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -95291,321 +165795,568 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    679.1
-   Time prior to 1st pass:    679.1
+   Time after variat. SCF:    111.7
+   Time prior to 1st pass:    111.7
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214733
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.927D+05 #integrals = 8.779D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1145156
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3642863098 -2.76D+02  2.93D-07  9.36D-11   679.9
- d= 0,ls=0.0,diis     2   -156.3642863098  2.39D-12  1.51D-07  1.15D-10   680.2
- d= 0,ls=0.0,diis     3   -156.3642863098 -1.45D-11  1.07D-08  4.92D-13   680.5
- d= 0,ls=0.0,diis     4   -156.3642863098 -3.98D-13  1.70D-09  1.03D-14   680.8
- d= 0,ls=0.0,diis     5   -156.3642863098  9.66D-13  4.28D-10  5.32D-16   681.1
-  Singularity in Pulay matrix. Error and Fock matrices removed. 
-  Singularity in Pulay matrix. Error and Fock matrices removed. 
-  Singularity in Pulay matrix. Error and Fock matrices removed. 
-  Singularity in Pulay matrix. Error and Fock matrices removed. 
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3642863098 -6.25D-13  1.14D-10  7.87D-18   681.4
- d= 0,ls=0.0,diis     7   -156.3642863098 -5.68D-13  1.19D-10  8.29D-18   681.7
+ d= 0,ls=0.0,diis     1   -156.3713978277 -2.76D+02  1.29D-06  1.79D-09   111.8
+ d= 0,ls=0.0,diis     2   -156.3713978275  1.53D-10  7.80D-07  3.33D-09   111.8
 
 
-         Total DFT energy =     -156.364286309781
-      One electron energy =     -445.952525771688
-           Coulomb energy =      194.250466173434
-    Exchange-Corr. energy =      -24.599657107698
- Nuclear repulsion energy =      119.937430396170
+         Total DFT energy =     -156.371397827529
+      One electron energy =     -445.413925649549
+           Coulomb energy =      193.980087508971
+    Exchange-Corr. energy =      -24.600592144806
+ Nuclear repulsion energy =      119.663032457855
 
- Numeric. integr. density =       31.999986088767
+ Numeric. integr. density =       31.999993120504
 
-     Total iterative time =      2.5s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009950D+01
-              MO Center=  6.0D-02,  1.5D+00,  1.8D-02, r^2= 3.2D-02
+ Vector    1  Occ=2.000000D+00  E=-1.012805D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.4D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985128  10 C  s         
+    10      0.985450   2 C  s                11      0.110127   2 C  s         
+    15     -0.095752   2 C  s                30      0.033343   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.081513D-01
-              MO Center=  5.2D-02,  4.7D-02,  4.1D-02, r^2= 1.8D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011333D+01
+              MO Center= -1.2D+00, -7.9D-01,  1.8D-01, r^2= 1.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.338092   2 C  s                30      0.250207   6 C  s         
-     6      0.224667   1 C  s                45      0.188421  10 C  s         
-    11      0.169208   2 C  s                10     -0.162127   2 C  s         
+     1      0.979614   1 C  s                40     -0.113281  10 C  s         
+     2      0.112098   1 C  s                 6     -0.095164   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.912152D-01
-              MO Center= -4.8D-01, -5.5D-01,  7.2D-02, r^2= 2.7D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011102D+01
+              MO Center=  1.8D-01,  1.1D+00, -6.4D-01, r^2= 1.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.533651   1 C  s                30     -0.357846   6 C  s         
-     1     -0.175057   1 C  s                 2      0.165777   1 C  s         
+    40      0.979493  10 C  s                 1      0.112025   1 C  s         
+    41      0.111611  10 C  s                45     -0.092974  10 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.774598D-01
-              MO Center=  3.6D-01,  3.6D-01, -3.8D-03, r^2= 2.6D+00
+ Vector    4  Occ=2.000000D+00  E=-1.009990D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.2D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.411478  10 C  s                30      0.401135   6 C  s         
-    13     -0.193831   2 C  py               41     -0.168694  10 C  s         
-    40      0.161002  10 C  s         
+    25      0.985128   6 C  s                26      0.106528   6 C  s         
+    30     -0.081337   6 C  s                15      0.025442   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.172677D-01
-              MO Center=  3.6D-02,  4.2D-01,  3.2D-02, r^2= 3.5D+00
+ Vector    5  Occ=2.000000D+00  E=-8.054119D-01
+              MO Center=  1.2D-01, -1.2D-01,  5.5D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.476292   2 C  s                45     -0.285588  10 C  s         
-    43     -0.203491  10 C  py               30     -0.198577   6 C  s         
-     6     -0.187082   1 C  s                27     -0.150035   6 C  px        
+    15      0.333096   2 C  s                45      0.243935  10 C  s         
+     6      0.234087   1 C  s                30      0.195941   6 C  s         
+    11      0.171402   2 C  s                10     -0.162331   2 C  s         
+    26      0.112521   6 C  s                25     -0.101859   6 C  s         
+    40     -0.102287  10 C  s                41      0.101500  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.528585D-01
-              MO Center=  2.0D-02,  4.3D-01,  6.0D-02, r^2= 3.3D+00
+ Vector    6  Occ=2.000000D+00  E=-6.908408D-01
+              MO Center= -5.5D-01, -5.1D-02, -1.3D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.263029  10 C  px               12      0.196514   2 C  px        
-    28      0.185065   6 C  py               46      0.170505  10 C  px        
-    49     -0.164607  11 H  s         
+     6      0.501114   1 C  s                45     -0.417751  10 C  s         
+     1     -0.164034   1 C  s                 2      0.155110   1 C  s         
+    40      0.136420  10 C  s                41     -0.128294  10 C  s         
+    13     -0.100721   2 C  py               23      0.099594   5 H  s         
+    12     -0.097942   2 C  px               19      0.092882   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.439257D-01
-              MO Center= -2.6D-02,  1.1D-01,  8.6D-02, r^2= 3.5D+00
+ Vector    7  Occ=2.000000D+00  E=-6.787785D-01
+              MO Center=  4.9D-01, -1.3D-01,  1.3D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.216215   2 C  py               27      0.209174   6 C  px        
-    43     -0.201257  10 C  py                3     -0.176556   1 C  px        
-    21      0.155322   4 H  s         
+    30      0.415135   6 C  s                45     -0.347411  10 C  s         
+     6     -0.225038   1 C  s                26      0.172491   6 C  s         
+    25     -0.163863   6 C  s                12      0.153191   2 C  px        
+    40      0.113189  10 C  s                41     -0.108362  10 C  s         
+    34      0.096700   7 H  s                13     -0.093689   2 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.348091D-01
-              MO Center=  1.2D-01, -6.5D-01, -7.5D-02, r^2= 2.8D+00
+ Vector    8  Occ=2.000000D+00  E=-5.194262D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.264507   6 C  pz                5      0.211398   1 C  pz        
-    33      0.190495   6 C  pz               38     -0.177215   9 H  s         
-    39     -0.158934   9 H  s                 9      0.154260   1 C  pz        
-    14      0.150816   2 C  pz        
+    15      0.467667   2 C  s                30     -0.281444   6 C  s         
+    45     -0.192422  10 C  s                 6     -0.187007   1 C  s         
+    27     -0.179151   6 C  px                3      0.144091   1 C  px        
+    43     -0.141595  10 C  py               11      0.138221   2 C  s         
+    10     -0.134380   2 C  s                34     -0.125242   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.860379D-01
-              MO Center= -4.0D-01, -8.5D-01, -1.2D-01, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.517674D-01
+              MO Center=  4.6D-01, -3.0D-01,  2.5D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.304515   1 C  pz                9      0.243643   1 C  pz        
-    29     -0.230469   6 C  pz               19     -0.205790   3 H  s         
-    20     -0.193415   3 H  s                33     -0.185412   6 C  pz        
-    38      0.153009   9 H  s         
+    28      0.227375   6 C  py                3     -0.170910   1 C  px        
+    34     -0.157758   7 H  s                13      0.145150   2 C  py        
+    32      0.144739   6 C  py               12      0.136639   2 C  px        
+    36      0.133168   8 H  s                42      0.127486  10 C  px        
+    35     -0.126197   7 H  s                27      0.117974   6 C  px        
 
- Vector   13  Occ=2.000000D+00  E=-3.719278D-01
-              MO Center= -5.4D-01, -1.1D-02,  1.9D-01, r^2= 3.6D+00
+ Vector   10  Occ=2.000000D+00  E=-4.441893D-01
+              MO Center=  1.7D-01, -1.8D-01,  1.2D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.280515   1 C  py                8      0.221207   1 C  py        
-    42      0.199032  10 C  px               21      0.174603   4 H  s         
-    23     -0.167660   5 H  s                24     -0.164571   5 H  s         
-    22      0.161201   4 H  s                51      0.154250  12 H  s         
-    52      0.152538  12 H  s         
+    27      0.196896   6 C  px                4      0.194390   1 C  py        
+    42     -0.177206  10 C  px               12     -0.175817   2 C  px        
+    23     -0.153585   5 H  s                51     -0.146977  12 H  s         
+     8      0.138950   1 C  py               30      0.131600   6 C  s         
+    43     -0.131989  10 C  py               46     -0.130457  10 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.619484D-01
-              MO Center=  6.7D-01, -2.8D-01,  6.5D-02, r^2= 2.9D+00
+ Vector   11  Occ=2.000000D+00  E=-4.333607D-01
+              MO Center= -4.8D-01,  2.6D-01, -3.5D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.273964   6 C  py               13     -0.237906   2 C  py        
-    32      0.220673   6 C  py               43      0.211898  10 C  py        
-    36      0.184662   8 H  s                37      0.183112   8 H  s         
-    35     -0.159933   7 H  s                34     -0.151739   7 H  s         
+    44      0.223210  10 C  pz                5      0.184385   1 C  pz        
+    48      0.162765  10 C  pz               38     -0.160414   9 H  s         
+    39     -0.144512   9 H  s                 4      0.135890   1 C  py        
+     9      0.134842   1 C  pz               43      0.134044  10 C  py        
+    49      0.129701  11 H  s                21      0.128284   4 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.313194D-01
-              MO Center=  2.4D-02,  2.2D-01,  4.9D-02, r^2= 3.1D+00
+ Vector   12  Occ=2.000000D+00  E=-3.861603D-01
+              MO Center= -7.9D-01,  8.6D-02, -3.6D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.293659   2 C  px                3     -0.230891   1 C  px        
-    27     -0.224654   6 C  px               16      0.204892   2 C  px        
-     7     -0.189245   1 C  px               31     -0.177356   6 C  px        
-    42     -0.170999  10 C  px               50      0.162393  11 H  s         
+     5      0.264866   1 C  pz                9      0.211762   1 C  pz        
+    44     -0.205753  10 C  pz               19     -0.184327   3 H  s         
+    20     -0.169250   3 H  s                48     -0.163970  10 C  pz        
+    38      0.160061   9 H  s                43     -0.153589  10 C  py        
+    21      0.150895   4 H  s                49     -0.142780  11 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.385807D-01
-              MO Center=  2.9D-02,  6.6D-01,  5.2D-02, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.696648D-01
+              MO Center= -2.6D-01, -4.7D-01,  2.4D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.371341  10 C  pz               44      0.344928  10 C  pz        
-    18      0.317306   2 C  pz               14      0.308354   2 C  pz        
+     4      0.210639   1 C  py               23     -0.195433   5 H  s         
+    24     -0.183912   5 H  s                27     -0.178562   6 C  px        
+     8      0.170216   1 C  py               42      0.169825  10 C  px        
+     3     -0.149246   1 C  px                5     -0.144867   1 C  pz        
+    36     -0.139853   8 H  s                37     -0.137033   8 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.282833D-02
-              MO Center= -2.5D-02,  5.6D-01,  5.0D-02, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.626280D-01
+              MO Center=  1.9D-01,  4.4D-01, -2.0D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.621278  10 C  pz               18      0.613267   2 C  pz        
-    20      0.394770   3 H  s                14      0.370794   2 C  pz        
-    39      0.346784   9 H  s                44     -0.330106  10 C  pz        
-     6     -0.153162   1 C  s         
+    42      0.255971  10 C  px               12     -0.230953   2 C  px        
+    46      0.214020  10 C  px                3      0.179014   1 C  px        
+    27      0.168108   6 C  px               51      0.167823  12 H  s         
+    52      0.163431  12 H  s                16     -0.144066   2 C  px        
+    50     -0.144567  11 H  s                 7      0.137491   1 C  px        
 
- Vector   18  Occ=0.000000D+00  E= 1.174086D-01
-              MO Center=  3.5D-02, -4.0D-01,  1.7D-02, r^2= 6.0D+00
+ Vector   15  Occ=2.000000D+00  E=-3.339362D-01
+              MO Center=  2.9D-01, -2.1D-01,  1.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.251964   1 C  s                30      1.168591   6 C  s         
-    24     -0.720358   5 H  s                35     -0.651768   7 H  s         
-    37     -0.636006   8 H  s                22     -0.626489   4 H  s         
-    45      0.615706  10 C  s                39     -0.608068   9 H  s         
-    20     -0.582289   3 H  s                52     -0.571693  12 H  s         
+    13      0.242656   2 C  py               43     -0.215150  10 C  py        
+     3     -0.186009   1 C  px               17      0.167231   2 C  py        
+    47     -0.166003  10 C  py                4     -0.159407   1 C  py        
+    35      0.160064   7 H  s                44      0.156427  10 C  pz        
+    28     -0.151023   6 C  py               37     -0.147527   8 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.586843D-01
-              MO Center=  4.2D-01, -2.4D-01,  8.7D-02, r^2= 5.6D+00
+ Vector   16  Occ=2.000000D+00  E=-2.410764D-01
+              MO Center=  6.0D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.915450   8 H  s                35     -0.712438   7 H  s         
-    52      0.708057  12 H  s                 8     -0.701907   1 C  py        
-    32     -0.699290   6 C  py               24     -0.679124   5 H  s         
-    22      0.660182   4 H  s                39     -0.582770   9 H  s         
-    45     -0.513727  10 C  s                31     -0.483169   6 C  px        
+    33      0.331664   6 C  pz               29      0.305351   6 C  pz        
+    18      0.277869   2 C  pz               14      0.268597   2 C  pz        
+    32      0.180014   6 C  py               28      0.168991   6 C  py        
+    13      0.145016   2 C  py               17      0.142374   2 C  py        
+    39      0.131975   9 H  s                20      0.128327   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.692909D-01
-              MO Center= -4.2D-01,  7.0D-01,  1.2D-01, r^2= 5.1D+00
+ Vector   17  Occ=0.000000D+00  E= 3.653784D-02
+              MO Center=  5.2D-01, -3.5D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.146553  11 H  s                46      0.801529  10 C  px        
-    22      0.752256   4 H  s                52     -0.746269  12 H  s         
-     7      0.681523   1 C  px               24     -0.432019   5 H  s         
-    35      0.426711   7 H  s                31      0.419489   6 C  px        
-     6      0.373137   1 C  s                16      0.366952   2 C  px        
+    33     -0.555179   6 C  pz               18      0.528254   2 C  pz        
+    14      0.324295   2 C  pz               20      0.324715   3 H  s         
+    32     -0.311057   6 C  py               17      0.304127   2 C  py        
+    39      0.299758   9 H  s                29     -0.293086   6 C  pz        
+    22     -0.216680   4 H  s                50     -0.202167  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.808096D-01
-              MO Center= -2.1D-01,  4.9D-02, -2.0D-01, r^2= 5.8D+00
+ Vector   18  Occ=0.000000D+00  E= 1.192603D-01
+              MO Center= -2.2D-01,  5.3D-02, -1.3D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.076003  10 C  s                20      0.856428   3 H  s         
-    52     -0.832518  12 H  s                 6     -0.821439   1 C  s         
-    22      0.733906   4 H  s                35     -0.669418   7 H  s         
-    39      0.630398   9 H  s                 9      0.591175   1 C  pz        
-    33      0.592603   6 C  pz               50     -0.580622  11 H  s         
+     6      1.253398   1 C  s                45      1.219636  10 C  s         
+    52     -0.669800  12 H  s                22     -0.664397   4 H  s         
+    24     -0.656571   5 H  s                30      0.645165   6 C  s         
+    50     -0.638849  11 H  s                20     -0.628381   3 H  s         
+    39     -0.628441   9 H  s                37     -0.543231   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.840167D-01
-              MO Center=  3.7D-02, -8.6D-01, -1.8D-01, r^2= 5.6D+00
+ Vector   19  Occ=0.000000D+00  E= 1.573066D-01
+              MO Center= -8.7D-02,  2.1D-01, -1.3D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -1.670489   6 C  s                 6      1.636534   1 C  s         
-    39      1.106652   9 H  s                24     -0.880858   5 H  s         
-    37      0.713321   8 H  s                20     -0.685976   3 H  s         
-    22     -0.647445   4 H  s                35      0.501115   7 H  s         
-    33      0.401322   6 C  pz               16      0.316175   2 C  px        
+    52      0.862866  12 H  s                46     -0.801594  10 C  px        
+    24      0.750803   5 H  s                50     -0.691099  11 H  s         
+    22     -0.652943   4 H  s                39     -0.638016   9 H  s         
+    37      0.570928   8 H  s                20     -0.515720   3 H  s         
+     8      0.486597   1 C  py                7     -0.437785   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.032799D-01
-              MO Center= -3.7D-01,  6.8D-02,  7.8D-02, r^2= 5.9D+00
+ Vector   20  Occ=0.000000D+00  E= 1.680182D-01
+              MO Center=  5.0D-01, -5.6D-01,  4.3D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.328424  10 C  s                 9     -0.903674   1 C  pz        
-    20     -0.894348   3 H  s                50     -0.844397  11 H  s         
-    24      0.764156   5 H  s                30     -0.730974   6 C  s         
-    52     -0.661975  12 H  s                37      0.567875   8 H  s         
-    22      0.523542   4 H  s                35      0.490745   7 H  s         
+    35      1.042953   7 H  s                37     -0.885209   8 H  s         
+    32      0.680072   6 C  py               24      0.661622   5 H  s         
+     8      0.581333   1 C  py                6      0.464141   1 C  s         
+    45     -0.452634  10 C  s                52     -0.431859  12 H  s         
+    22     -0.424748   4 H  s                50      0.416649  11 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.079768D-01
-              MO Center=  2.7D-01, -9.7D-01, -1.3D-01, r^2= 4.7D+00
+ Vector   21  Occ=0.000000D+00  E= 1.837896D-01
+              MO Center= -6.6D-01,  6.6D-02, -3.1D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.080946   7 H  s                39     -1.025899   9 H  s         
-    33     -1.005346   6 C  pz               20      0.920045   3 H  s         
-     9      0.781713   1 C  pz               24     -0.628974   5 H  s         
-    30     -0.575173   6 C  s                37      0.524361   8 H  s         
-    22     -0.369414   4 H  s                15      0.300350   2 C  s         
+     6      1.744383   1 C  s                45     -1.565591  10 C  s         
+    20     -0.835102   3 H  s                24     -0.838824   5 H  s         
+    39      0.797328   9 H  s                22     -0.751687   4 H  s         
+    50      0.721788  11 H  s                52      0.710723  12 H  s         
+     7     -0.284763   1 C  px               37      0.255849   8 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.334451D-01
-              MO Center=  5.0D-02,  9.2D-02,  2.2D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.901199D-01
+              MO Center=  3.4D-01, -1.9D-01, -1.1D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37     -0.975362   8 H  s                22      0.963325   4 H  s         
-    32      0.947073   6 C  py               50     -0.830758  11 H  s         
-     8     -0.764992   1 C  py               24     -0.759333   5 H  s         
-    35      0.725047   7 H  s                52      0.658617  12 H  s         
-    46     -0.646592  10 C  px               15     -0.615746   2 C  s         
+    30      1.279364   6 C  s                39      0.839434   9 H  s         
+    37     -0.823300   8 H  s                35     -0.763943   7 H  s         
+    45     -0.745197  10 C  s                20      0.606159   3 H  s         
+    22     -0.584246   4 H  s                52      0.543057  12 H  s         
+    50     -0.529490  11 H  s                48      0.513487  10 C  pz        
 
- Vector   26  Occ=0.000000D+00  E= 2.575545D-01
-              MO Center= -1.2D-01, -3.3D-01,  1.1D-02, r^2= 3.7D+00
+ Vector   23  Occ=0.000000D+00  E= 2.003719D-01
+              MO Center= -1.2D-01, -2.5D-01,  2.0D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.832306   2 C  s                 6     -1.149793   1 C  s         
-    31      1.092402   6 C  px               30     -1.025188   6 C  s         
-     7     -0.939369   1 C  px               45     -0.743438  10 C  s         
-    17     -0.683992   2 C  py                8     -0.663856   1 C  py        
-    37     -0.432509   8 H  s                47      0.397414  10 C  py        
+    30      1.283347   6 C  s                22      0.830938   4 H  s         
+    20     -0.810218   3 H  s                35     -0.801871   7 H  s         
+     9     -0.797316   1 C  pz               37     -0.660293   8 H  s         
+    45     -0.643140  10 C  s                50      0.631186  11 H  s         
+    48     -0.518059  10 C  pz               52      0.517906  12 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.446876D-01
-              MO Center=  1.5D-01,  2.3D-01,  1.1D-02, r^2= 4.8D+00
+ Vector   24  Occ=0.000000D+00  E= 2.065487D-01
+              MO Center= -7.4D-01,  4.3D-01, -5.6D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.292589   2 C  px               46     -1.454826  10 C  px        
-    52      1.178688  12 H  s                30     -1.170287   6 C  s         
-     6      1.036905   1 C  s                50     -1.041964  11 H  s         
-    31      0.996447   6 C  px               32     -0.951499   6 C  py        
-     8      0.939369   1 C  py                7      0.858812   1 C  px        
+    39     -1.061513   9 H  s                50      1.062735  11 H  s         
+    20      0.973111   3 H  s                48     -0.831016  10 C  pz        
+    22     -0.819923   4 H  s                 9      0.756648   1 C  pz        
+    47     -0.571354  10 C  py                8      0.345599   1 C  py        
+    52      0.260109  12 H  s                45     -0.246147  10 C  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.196928D-01
-              MO Center=  4.8D-02,  1.2D+00,  3.2D-02, r^2= 3.3D+00
+ Vector   25  Occ=0.000000D+00  E= 2.353184D-01
+              MO Center=  2.3D-01, -1.1D-01,  1.8D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.080659   2 C  py               45     -2.940783  10 C  s         
-    47      2.768038  10 C  py               15      2.278617   2 C  s         
-     7      0.889091   1 C  px               31     -0.817639   6 C  px        
-    37      0.589521   8 H  s                 6      0.558878   1 C  s         
-    22      0.540062   4 H  s                32     -0.388421   6 C  py        
+    52     -1.044755  12 H  s                24      1.034943   5 H  s         
+    46      0.838564  10 C  px               35     -0.771142   7 H  s         
+    37      0.719316   8 H  s                 8      0.672316   1 C  py        
+    22     -0.614750   4 H  s                50      0.559130  11 H  s         
+    45      0.510970  10 C  s                32     -0.475187   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.531728D-01
-              MO Center= -1.0D-01, -4.5D-01,  5.8D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.532799D-01
+              MO Center= -2.5D-01, -2.6D-02, -9.6D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.594336   6 C  px                8      0.582743   1 C  py        
-    27     -0.456760   6 C  px               43      0.385530  10 C  py        
-    21     -0.371150   4 H  s                 7     -0.367754   1 C  px        
-     3      0.358325   1 C  px                4     -0.353561   1 C  py        
-    36     -0.337235   8 H  s                23      0.284764   5 H  s         
+    15      2.866616   2 C  s                 6     -1.127961   1 C  s         
+    45     -1.059576  10 C  s                 7     -0.990511   1 C  px        
+    47      0.948361  10 C  py               30     -0.726516   6 C  s         
+    16     -0.605476   2 C  px                8     -0.533754   1 C  py        
+    48     -0.420058  10 C  pz               18     -0.360910   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.458224D-01
+              MO Center=  2.8D-01, -1.5D-01,  1.0D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.797282   2 C  py               16      1.318988   2 C  px        
+     7      1.287750   1 C  px               32     -1.189358   6 C  py        
+    45     -1.170535  10 C  s                37      1.141186   8 H  s         
+    47      1.133820  10 C  py                6      1.120065   1 C  s         
+    35     -1.089229   7 H  s                18     -0.785192   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.335072D-01
+              MO Center=  1.1D+00, -5.8D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.905056   6 C  s                16     -2.599832   2 C  px        
+    31     -2.422561   6 C  px               15     -2.323364   2 C  s         
+    17      1.243582   2 C  py               32      1.183951   6 C  py        
+    18     -1.167167   2 C  pz               33     -1.009822   6 C  pz        
+     8     -0.856587   1 C  py               46      0.816150  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.500187D-01
+              MO Center= -3.9D-01,  8.3D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.589699  10 C  px                8      0.562052   1 C  py        
+    42      0.457503  10 C  px                4     -0.445962   1 C  py        
+     9     -0.374168   1 C  pz               23      0.368922   5 H  s         
+    51      0.354230  12 H  s                47     -0.320046  10 C  py        
+    27     -0.310946   6 C  px               15     -0.287557   2 C  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.902553D-01
+              MO Center= -3.2D-01, -5.1D-01,  1.5D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.058358   1 C  px                3     -0.690986   1 C  px        
+    32     -0.588729   6 C  py               16      0.585470   2 C  px        
+    46     -0.453069  10 C  px               31     -0.408356   6 C  px        
+    48     -0.363834  10 C  pz                6      0.337857   1 C  s         
+    47      0.308957  10 C  py               27      0.302548   6 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.023550D-01
+              MO Center=  3.8D-01, -5.4D-02,  3.4D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.795964  10 C  py               29     -0.594824   6 C  pz        
+     9      0.568457   1 C  pz               33      0.530079   6 C  pz        
+    43     -0.442156  10 C  py               14     -0.391813   2 C  pz        
+    17      0.361319   2 C  py               16     -0.357974   2 C  px        
+    49     -0.282389  11 H  s                 5     -0.266741   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.156216D-01
+              MO Center=  1.6D-01,  2.1D-01, -3.8D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.713463  10 C  py               16      0.707448   2 C  px        
+    48      0.668713  10 C  pz               15     -0.613518   2 C  s         
+     8      0.608025   1 C  py                7      0.504183   1 C  px        
+    43      0.502313  10 C  py               44     -0.474285  10 C  pz        
+    30     -0.434022   6 C  s                18      0.425481   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.677417D-01
+              MO Center= -3.5D-01,  1.3D-01, -8.7D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.909760  10 C  pz                9     -0.798825   1 C  pz        
+     8     -0.573223   1 C  py               44     -0.564735  10 C  pz        
+    47      0.554023  10 C  py                5      0.480705   1 C  pz        
+    19     -0.346311   3 H  s                38      0.342110   9 H  s         
+     4      0.331531   1 C  py               21      0.307691   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.135582D-01
+              MO Center=  6.5D-01, -2.9D-01,  3.6D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.756103   6 C  pz               29     -0.667367   6 C  pz        
+    32      0.513456   6 C  py               17     -0.484547   2 C  py        
+    28     -0.456156   6 C  py               16      0.424332   2 C  px        
+    48     -0.396285  10 C  pz               30     -0.371223   6 C  s         
+    14      0.336186   2 C  pz                9     -0.286718   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.425445D-01
+              MO Center=  3.0D-01, -1.5D-01,  1.5D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.882626   2 C  py               16      0.710421   2 C  px        
+    47      0.698056  10 C  py               13     -0.644966   2 C  py        
+    48     -0.511375  10 C  pz                8      0.504649   1 C  py        
+    34      0.481852   7 H  s                 7      0.471354   1 C  px        
+    30     -0.383129   6 C  s                51     -0.359590  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.513966D-01
+              MO Center=  9.6D-01, -5.3D-01,  5.0D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.650700   8 H  s                 7      0.643880   1 C  px        
+    12     -0.558962   2 C  px               31      0.540868   6 C  px        
+    30      0.504822   6 C  s                34     -0.464780   7 H  s         
+    27     -0.435968   6 C  px               17      0.430291   2 C  py        
+    16      0.387506   2 C  px               46      0.368084  10 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.872117D-01
+              MO Center= -7.5D-02, -1.7D-01,  1.3D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.528675   2 C  pz               16      1.207227   2 C  px        
+    30     -1.073909   6 C  s                 9     -1.052449   1 C  pz        
+    46     -0.762344  10 C  px               45      0.740595  10 C  s         
+     6      0.644664   1 C  s                14     -0.594314   2 C  pz        
+    48     -0.496094  10 C  pz               20     -0.474580   3 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.345950D-01
+              MO Center= -1.7D-01, -1.6D-02, -8.9D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.196102   2 C  px                8      1.179479   1 C  py        
+    17     -1.060414   2 C  py               48      0.966011  10 C  pz        
+    30     -0.879655   6 C  s                46     -0.866717  10 C  px        
+     9      0.735118   1 C  pz               22     -0.713716   4 H  s         
+    50     -0.709313  11 H  s                47      0.704178  10 C  py        
+
+ Vector   39  Occ=0.000000D+00  E= 9.749897D-01
+              MO Center= -6.1D-01,  8.2D-02, -3.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.943527   2 C  px               30     -0.800823   6 C  s         
+    18      0.633893   2 C  pz               19      0.519380   3 H  s         
+     8      0.500373   1 C  py               38      0.493475   9 H  s         
+    17     -0.484379   2 C  py               20     -0.481644   3 H  s         
+    21      0.479776   4 H  s                49      0.462079  11 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.944307D-01
+              MO Center=  1.7D-01,  5.6D-04, -4.2D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.382658  10 C  px               17     -1.031701   2 C  py        
+    16     -0.876213   2 C  px               52     -0.857868  12 H  s         
+     8      0.814040   1 C  py                9     -0.773486   1 C  pz        
+     6     -0.759613   1 C  s                24      0.736830   5 H  s         
+    37     -0.700874   8 H  s                35      0.683206   7 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042438D+00
+              MO Center= -5.9D-01,  2.8D-02, -3.2D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.799969   3 H  s                18      0.695708   2 C  pz        
+    19     -0.619531   3 H  s                39      0.568772   9 H  s         
+    50     -0.563140  11 H  s                21      0.507049   4 H  s         
+    38     -0.505882   9 H  s                49      0.497226  11 H  s         
+    37     -0.485757   8 H  s                22     -0.477764   4 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.054901D+00
+              MO Center=  6.8D-01, -4.7D-01,  4.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.398042   6 C  py               35      1.247020   7 H  s         
+    37     -1.218268   8 H  s                31      0.861157   6 C  px        
+    46     -0.784570  10 C  px               22      0.736982   4 H  s         
+    28     -0.693306   6 C  py                8     -0.587952   1 C  py        
+    52      0.552821  12 H  s                33     -0.546531   6 C  pz        
+
+ Vector   43  Occ=0.000000D+00  E= 1.081427D+00
+              MO Center= -6.7D-01,  3.4D-01, -7.5D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.105969   9 H  s                20     -0.963013   3 H  s         
+    50     -0.823187  11 H  s                22      0.758218   4 H  s         
+    38     -0.714646   9 H  s                19      0.573504   3 H  s         
+     9     -0.523396   1 C  pz               48      0.515007  10 C  pz        
+    49      0.487396  11 H  s                44     -0.434845  10 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.088884D+00
+              MO Center= -3.3D-01, -2.7D-01,  1.9D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.841337   5 H  s                24     -0.644946   5 H  s         
+    51     -0.622268  12 H  s                32     -0.612008   6 C  py        
+    31     -0.501273   6 C  px               46      0.501302  10 C  px        
+    17     -0.454792   2 C  py               49      0.424511  11 H  s         
+    16     -0.416378   2 C  px               21     -0.400565   4 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.114440D+00
+              MO Center=  3.1D-01, -9.2D-02,  9.9D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.952300   5 H  s                52      0.854865  12 H  s         
+    51     -0.797360  12 H  s                23     -0.683775   5 H  s         
+    35     -0.626250   7 H  s                37     -0.599069   8 H  s         
+    31      0.584999   6 C  px               30      0.480188   6 C  s         
+     6     -0.453261   1 C  s                27     -0.388763   6 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.148373D+00
+              MO Center= -4.4D-01,  4.4D-01, -4.1D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.929208  10 C  py               52     -0.917189  12 H  s         
+    24      0.693981   5 H  s                 8      0.676066   1 C  py        
+    46      0.605264  10 C  px                6     -0.581325   1 C  s         
+    50     -0.576105  11 H  s                49      0.517746  11 H  s         
+    38      0.514083   9 H  s                39     -0.470464   9 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.165393D+00
+              MO Center=  1.2D-01, -2.5D-01,  2.3D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.703083   2 C  px               30     -1.639624   6 C  s         
+    31      1.415489   6 C  px               17     -1.367297   2 C  py        
+    18      1.228931   2 C  pz               45      0.780406  10 C  s         
+    35     -0.737946   7 H  s                 8      0.685193   1 C  py        
+    37     -0.680347   8 H  s                15      0.676012   2 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.427180D+00
+              MO Center=  4.9D-01, -3.3D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.315075   6 C  s                26     -1.256875   6 C  s         
+    11     -0.927043   2 C  s                15      0.890719   2 C  s         
+    16     -0.830933   2 C  px               37     -0.624567   8 H  s         
+    35     -0.597066   7 H  s                45      0.547428  10 C  s         
+     2     -0.544433   1 C  s                41     -0.538000  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.514572D+00
+              MO Center=  6.5D-01, -4.4D-01,  3.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.088412   2 C  py               32     -2.255812   6 C  py        
+    16      2.230070   2 C  px               45     -1.552876  10 C  s         
+    31     -1.413910   6 C  px               18     -1.338543   2 C  pz        
+     6      1.309086   1 C  s                33      1.021945   6 C  pz        
+     7      0.832904   1 C  px               35     -0.809591   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.749287D+00
+              MO Center=  4.5D-01, -2.5D-01,  1.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.675323   6 C  s                 6     -2.113616   1 C  s         
+    16     -1.822032   2 C  px               45     -1.785156  10 C  s         
+    15     -1.715345   2 C  s                26     -1.294929   6 C  s         
+    41      0.969473  10 C  s                 2      0.956776   1 C  s         
+    31     -0.852356   6 C  px               32      0.698526   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.907340D+00
+              MO Center=  9.7D-02, -3.2D-02,  3.3D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.032946   2 C  s                45     -2.869590  10 C  s         
+     6     -2.415286   1 C  s                30     -2.285313   6 C  s         
+    11     -1.642261   2 C  s                41      1.014692  10 C  s         
+     2      0.846259   1 C  s                31      0.607809   6 C  px        
+     7     -0.572090   1 C  px               47      0.518087  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.040087D+00
+              MO Center= -5.7D-01,  1.1D-01, -2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.198415   1 C  s                45     -3.897282  10 C  s         
+    17      2.177404   2 C  py               16      1.631200   2 C  px        
+     2     -1.542181   1 C  s                41      1.451165  10 C  s         
+    18     -0.905866   2 C  pz               32     -0.824831   6 C  py        
+     7      0.776796   1 C  px               47      0.737174  10 C  py        
 
 
  center of mass
  --------------
- x =  -0.01839122 y =   0.05801998 z =   0.09923440
+ x =   0.16296117 y =  -0.23420579 z =   0.10628940
 
  moments of inertia (a.u.)
  ------------------
-         199.307448875878          -8.152385837213          17.314266525199
-          -8.152385837213         211.845440176780           2.516774801783
-          17.314266525199           2.516774801783         384.175503356389
+         211.141103722635         -22.695012687674         -22.414090519641
+         -22.695012687674         249.591530608517          76.159512518063
+         -22.414090519641          76.159512518063         340.852466346436
 
      Multipole analysis of the density
      ---------------------------------
@@ -95614,19 +166365,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.034985      0.306724      0.306724     -0.648433
-     1   0 1 0     -0.202706     -0.312515     -0.312515      0.422323
-     1   0 0 1     -0.128632     -1.340703     -1.340703      2.552774
+     1   1 0 0     -0.157781     -2.124558     -2.124558      4.091335
+     1   0 1 0      0.046798      3.543182      3.543182     -7.039566
+     1   0 0 1     -0.122746     -1.359829     -1.359829      2.596912
 
-     2   2 0 0    -18.876031    -74.453948    -74.453948    130.031866
-     2   1 1 0      0.128919     -2.540922     -2.540922      5.210763
-     2   1 0 1     -0.103559      5.461506      5.461506    -11.026572
-     2   0 2 0    -19.364765    -69.445935    -69.445935    119.527105
-     2   0 1 1     -0.342173      0.813398      0.813398     -1.968969
-     2   0 0 2    -20.853814    -16.793599    -16.793599     12.733385
+     2   2 0 0    -19.098370    -71.352110    -71.352110    123.605850
+     2   1 1 0      0.313796     -6.994408     -6.994408     14.302612
+     2   1 0 1      0.085498     -6.809062     -6.809062     13.703621
+     2   0 2 0    -19.400894    -60.353715    -60.353715    101.306535
+     2   0 1 1     -0.665005     23.930795     23.930795    -48.526596
+     2   0 0 2    -20.481802    -31.169452    -31.169452     41.857101
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -95647,28 +166459,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.447249  -1.278889   0.301675    0.001083  -0.002291  -0.001834
-   2 C      -0.032266   0.269408   0.303429    0.000476  -0.000228   0.004668
-   3 H      -2.774296  -2.117317  -1.585502   -0.002429  -0.003447  -0.002911
-   4 H      -4.061900  -0.085761   0.764259    0.003942   0.001054  -0.001406
-   5 H      -2.329646  -2.873001   1.627305    0.000895  -0.003375  -0.001575
-   6 C       2.303660  -1.282715  -0.136586   -0.000539   0.002058   0.003263
-   7 H       2.381334  -2.988727   1.035486    0.000945   0.000886   0.004069
-   8 H       4.058898  -0.217691   0.104678    0.001398  -0.001096   0.000353
-   9 H       2.043052  -1.722405  -2.141362   -0.013505   0.014896   0.002660
-  10 C       0.112433   2.767099   0.033845    0.002454  -0.001212  -0.003237
-  11 H      -1.545684   3.965613   0.048550    0.000041  -0.002973   0.000058
-  12 H       1.960340   3.612192  -0.314815    0.005239  -0.004272  -0.004108
+   1 C      -2.257577  -1.549721   0.367221    0.000181   0.000842  -0.001017
+   2 C       0.306958  -0.285363   0.265012   -0.000722   0.000896   0.000343
+   3 H      -2.873584  -2.069778  -1.549017   -0.000680  -0.000212  -0.000385
+   4 H      -3.693572  -0.264299   1.131600   -0.000360  -0.000096  -0.001201
+   5 H      -2.202261  -3.261226   1.518111    0.000730   0.001204  -0.001034
+   6 C       2.418994  -1.313402   1.164835   -0.000603   0.000432  -0.002703
+   7 H       2.425091  -3.104715   2.152007   -0.000506   0.002061  -0.000917
+   8 H       4.221932  -0.368360   0.911584   -0.000964   0.000933  -0.002127
+   9 H       0.003977   1.570235  -3.194235    0.003028  -0.008591   0.004300
+  10 C       0.373660   2.134630  -1.235738   -0.000348   0.000215   0.002062
+  11 H      -1.062571   3.484261  -0.589830    0.001119   0.001473   0.002795
+  12 H       2.220112   3.057452  -1.151289   -0.000875   0.000844  -0.000118
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     3
- neb: final energy  -156.36428630978131     
+ neb: final energy  -156.37139782752934     
  neb: running bead                     4
 
                                  NWChem DFT Module
@@ -95678,6 +166490,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -95694,9 +166516,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -95725,7 +166547,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -95737,319 +166559,569 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    682.3
-   Time prior to 1st pass:    682.3
+   Time after variat. SCF:    112.1
+   Time prior to 1st pass:    112.1
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214733
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.940D+05 #integrals = 8.813D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1145156
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3309516232 -2.77D+02  4.78D-07  2.01D-10   682.9
- d= 0,ls=0.0,diis     2   -156.3309516232  2.46D-11  2.86D-07  3.86D-10   683.2
- d= 0,ls=0.0,diis     3   -156.3309516232 -4.97D-11  6.03D-08  1.48D-11   683.5
- d= 0,ls=0.0,diis     4   -156.3309516232 -1.42D-12  2.79D-09  1.88D-14   683.8
- d= 0,ls=0.0,diis     5   -156.3309516232 -3.41D-13  7.03D-10  1.62D-15   684.1
-  Singularity in Pulay matrix. Error and Fock matrices removed. 
-  Singularity in Pulay matrix. Error and Fock matrices removed. 
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3309516232 -6.25D-13  1.96D-10  8.09D-17   684.4
- d= 0,ls=0.0,diis     7   -156.3309516232  0.00D+00  1.19D-10  1.48D-17   684.7
+ d= 0,ls=0.0,diis     1   -156.3723601530 -2.76D+02  4.17D-06  1.10D-08   112.1
+ d= 0,ls=0.0,diis     2   -156.3723601495  3.47D-09  2.59D-06  3.75D-08   112.2
 
 
-         Total DFT energy =     -156.330951623227
-      One electron energy =     -446.902108182908
-           Coulomb energy =      194.710096955855
-    Exchange-Corr. energy =      -24.594411598929
- Nuclear repulsion energy =      120.455471202755
+         Total DFT energy =     -156.372360149525
+      One electron energy =     -444.914224798827
+           Coulomb energy =      193.725952133728
+    Exchange-Corr. energy =      -24.594374259593
+ Nuclear repulsion energy =      119.410286775167
 
- Numeric. integr. density =       32.000021408519
+ Numeric. integr. density =       31.999998473269
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009511D+01
-              MO Center=  5.4D-02,  1.5D+00, -1.7D-02, r^2= 2.9D-02
+ Vector    1  Occ=2.000000D+00  E=-1.012945D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.3D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985368  10 C  s         
+    10      0.985517   2 C  s                11      0.110021   2 C  s         
+    15     -0.095131   2 C  s                30      0.033010   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.188930D-01
-              MO Center=  1.1D-01,  4.6D-02,  2.2D-02, r^2= 1.7D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011301D+01
+              MO Center= -1.1D+00, -7.3D-01,  1.6D-01, r^2= 3.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.361560   2 C  s                30      0.258589   6 C  s         
-     6      0.197143   1 C  s                45      0.165922  10 C  s         
-    10     -0.162872   2 C  s                11      0.163254   2 C  s         
+     1      0.963120   1 C  s                40     -0.212525  10 C  s         
+     2      0.110439   1 C  s                 6     -0.094305   1 C  s         
+    45      0.028330  10 C  s                41     -0.026514  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.949173D-01
-              MO Center= -6.3D-01, -5.1D-01,  9.4D-02, r^2= 2.5D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011178D+01
+              MO Center=  1.3D-01,  1.0D+00, -6.2D-01, r^2= 3.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.555961   1 C  s                30     -0.310476   6 C  s         
-     1     -0.181867   1 C  s                 2      0.171954   1 C  s         
+    40      0.962846  10 C  s                 1      0.211348   1 C  s         
+    41      0.109381  10 C  s                45     -0.090164  10 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.744196D-01
-              MO Center=  3.6D-01,  4.5D-01,  1.2D-02, r^2= 2.5D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010107D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.422043  10 C  s                30      0.401189   6 C  s         
-    13     -0.196523   2 C  py               41     -0.170487  10 C  s         
-    40      0.163740  10 C  s         
+    25      0.985099   6 C  s                26      0.106453   6 C  s         
+    30     -0.080952   6 C  s                15      0.025171   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.164852D-01
-              MO Center=  1.7D-01,  3.0D-01,  6.3D-02, r^2= 3.6D+00
+ Vector    5  Occ=2.000000D+00  E=-8.038313D-01
+              MO Center=  1.1D-01, -1.3D-01,  6.1D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.480213   2 C  s                45     -0.284485  10 C  s         
-    30     -0.235761   6 C  s                43     -0.189301  10 C  py        
-     6     -0.184374   1 C  s                27     -0.161568   6 C  px        
+    15      0.333611   2 C  s                45      0.240418  10 C  s         
+     6      0.238927   1 C  s                30      0.197007   6 C  s         
+    11      0.171471   2 C  s                10     -0.162086   2 C  s         
+    26      0.112835   6 C  s                25     -0.102157   6 C  s         
+    40     -0.100867  10 C  s                41      0.100322  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.634594D-01
-              MO Center=  2.6D-01, -1.9D-01,  6.6D-03, r^2= 3.2D+00
+ Vector    6  Occ=2.000000D+00  E=-6.904532D-01
+              MO Center= -5.3D-01, -2.8D-03, -1.6D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.178655   6 C  pz               42     -0.179411  10 C  px        
-    28     -0.157386   6 C  py               34      0.156744   7 H  s         
+     6      0.492222   1 C  s                45     -0.427631  10 C  s         
+     1     -0.161306   1 C  s                 2      0.152579   1 C  s         
+    40      0.139894  10 C  s                41     -0.131802  10 C  s         
+    13     -0.101009   2 C  py               23      0.097821   5 H  s         
+    12     -0.094909   2 C  px               19      0.091606   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.450025D-01
-              MO Center= -5.7D-03,  2.5D-01,  1.1D-01, r^2= 3.4D+00
+ Vector    7  Occ=2.000000D+00  E=-6.787613D-01
+              MO Center=  4.7D-01, -1.5D-01,  1.4D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.222916  10 C  py               13      0.217484   2 C  py        
-    27      0.186304   6 C  px                3     -0.185338   1 C  px        
-    45     -0.156031  10 C  s                17      0.154333   2 C  py        
+    30      0.415531   6 C  s                45     -0.339605  10 C  s         
+     6     -0.237640   1 C  s                26      0.172434   6 C  s         
+    25     -0.163636   6 C  s                12      0.154245   2 C  px        
+    40      0.110733  10 C  s                41     -0.106110  10 C  s         
+    34      0.095706   7 H  s                36      0.093406   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.341721D-01
-              MO Center= -1.6D-01,  7.5D-04,  1.2D-02, r^2= 3.3D+00
+ Vector    8  Occ=2.000000D+00  E=-5.205440D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.207094  10 C  px               29      0.181357   6 C  pz        
-     5      0.160987   1 C  pz                4     -0.154099   1 C  py        
-    23      0.151193   5 H  s         
+    15      0.464847   2 C  s                30     -0.282792   6 C  s         
+     6     -0.188252   1 C  s                45     -0.186292  10 C  s         
+    27     -0.178998   6 C  px                3      0.141824   1 C  px        
+    43     -0.140055  10 C  py               11      0.138525   2 C  s         
+    10     -0.134407   2 C  s                34     -0.127561   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.930729D-01
-              MO Center= -7.3D-01, -6.0D-01, -1.0D-01, r^2= 2.8D+00
+ Vector    9  Occ=2.000000D+00  E=-4.513708D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.3D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.304948   1 C  pz                9      0.243309   1 C  pz        
-    19     -0.215272   3 H  s                20     -0.203557   3 H  s         
-    29     -0.162221   6 C  pz        
+    28      0.224637   6 C  py                3     -0.174486   1 C  px        
+    34     -0.153509   7 H  s                13      0.151593   2 C  py        
+    32      0.144327   6 C  py               12      0.133812   2 C  px        
+    36      0.134037   8 H  s                42      0.129499  10 C  px        
+    35     -0.123148   7 H  s                27      0.122284   6 C  px        
 
- Vector   13  Occ=2.000000D+00  E=-3.735696D-01
-              MO Center= -3.8D-01,  6.0D-02,  1.9D-01, r^2= 3.8D+00
+ Vector   10  Occ=2.000000D+00  E=-4.441378D-01
+              MO Center=  1.4D-01, -2.0D-01,  1.3D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.267526   1 C  py               42      0.221710  10 C  px        
-     8      0.210429   1 C  py               23     -0.186902   5 H  s         
-    24     -0.183408   5 H  s                51      0.169187  12 H  s         
-    52      0.165245  12 H  s                46      0.161072  10 C  px        
+     4      0.197287   1 C  py               27      0.196191   6 C  px        
+    12     -0.177844   2 C  px               42     -0.176719  10 C  px        
+    23     -0.155599   5 H  s                51     -0.144558  12 H  s         
+     8      0.141404   1 C  py               46     -0.130002  10 C  px        
+    43     -0.127162  10 C  py               30      0.125330   6 C  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.562059D-01
-              MO Center=  5.3D-01, -3.8D-01,  1.2D-01, r^2= 3.0D+00
+ Vector   11  Occ=2.000000D+00  E=-4.310150D-01
+              MO Center= -5.4D-01,  2.0D-01, -3.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.227246   6 C  py                3      0.207510   1 C  px        
-    13     -0.203326   2 C  py               37      0.202061   8 H  s         
-    36      0.191959   8 H  s                32      0.182442   6 C  py        
-    43      0.166994  10 C  py               35     -0.158415   7 H  s         
-     7      0.156655   1 C  px               27      0.157230   6 C  px        
+    44      0.212716  10 C  pz                5      0.201395   1 C  pz        
+    48      0.156694  10 C  pz               38     -0.149937   9 H  s         
+     9      0.147503   1 C  pz               19     -0.137711   3 H  s         
+    39     -0.136995   9 H  s                 4      0.133336   1 C  py        
+    43      0.132467  10 C  py               14      0.131805   2 C  pz        
 
- Vector   15  Occ=2.000000D+00  E=-3.235109D-01
-              MO Center=  1.7D-01,  7.4D-02,  3.6D-02, r^2= 2.9D+00
+ Vector   12  Occ=2.000000D+00  E=-3.847474D-01
+              MO Center= -7.3D-01,  1.8D-01, -4.1D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.276029   2 C  px               16      0.207091   2 C  px        
-    27     -0.196065   6 C  px                3     -0.182809   1 C  px        
-    28      0.177442   6 C  py               50      0.156204  11 H  s         
-     7     -0.155005   1 C  px               29      0.153984   6 C  pz        
-    31     -0.153540   6 C  px        
+     5      0.250772   1 C  pz               44     -0.221916  10 C  pz        
+     9      0.200565   1 C  pz               48     -0.176494  10 C  pz        
+    19     -0.174782   3 H  s                38      0.170472   9 H  s         
+    20     -0.159157   3 H  s                43     -0.156087  10 C  py        
+    39      0.153397   9 H  s                21      0.150991   4 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.279168D-01
-              MO Center=  9.4D-02,  6.7D-01,  9.6D-03, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.692115D-01
+              MO Center= -9.6D-02, -2.4D-01,  1.4D-01, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.373799  10 C  pz               44      0.343073  10 C  pz        
-    18      0.319094   2 C  pz               14      0.290443   2 C  pz        
-    29     -0.156929   6 C  pz               33     -0.154230   6 C  pz        
+    42      0.218538  10 C  px                4      0.206883   1 C  py        
+    23     -0.184793   5 H  s                24     -0.174786   5 H  s         
+    46      0.170171  10 C  px                8      0.164688   1 C  py        
+    51      0.155513  12 H  s                52      0.146598  12 H  s         
+    27     -0.141839   6 C  px                5     -0.135511   1 C  pz        
 
- Vector   17  Occ=0.000000D+00  E= 3.015263D-02
-              MO Center= -7.7D-02,  5.5D-01,  3.0D-02, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.648033D-01
+              MO Center=  4.5D-02,  2.0D-01, -9.6D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.647594   2 C  pz               48     -0.598354  10 C  pz        
-    20      0.445904   3 H  s                14      0.373938   2 C  pz        
-    39      0.365101   9 H  s                44     -0.311563  10 C  pz        
-     6     -0.213801   1 C  s                 9      0.161012   1 C  pz        
-    37     -0.159383   8 H  s         
+    12      0.232794   2 C  px               42     -0.215377  10 C  px        
+     3     -0.193639   1 C  px               27     -0.193161   6 C  px        
+    46     -0.182038  10 C  px                7     -0.148839   1 C  px        
+    16      0.145709   2 C  px               50      0.135812  11 H  s         
+    51     -0.134419  12 H  s                52     -0.128596  12 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.102332D-01
-              MO Center=  2.3D-01, -5.7D-01, -6.1D-02, r^2= 5.3D+00
+ Vector   15  Occ=2.000000D+00  E=-3.339784D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.178077   6 C  s                 6      1.087912   1 C  s         
-    39     -0.786025   9 H  s                24     -0.729933   5 H  s         
-    35     -0.711821   7 H  s                20     -0.509359   3 H  s         
-    45      0.502315  10 C  s                52     -0.498091  12 H  s         
-    37     -0.469334   8 H  s                22     -0.464659   4 H  s         
+    13      0.231954   2 C  py               43     -0.213289  10 C  py        
+     3     -0.196404   1 C  px               47     -0.165754  10 C  py        
+    17      0.159618   2 C  py                4     -0.157276   1 C  py        
+    35      0.155604   7 H  s                37     -0.152857   8 H  s         
+     7     -0.150529   1 C  px               12      0.150930   2 C  px        
 
- Vector   19  Occ=0.000000D+00  E= 1.524252D-01
-              MO Center=  3.7D-01,  1.6D-02,  7.4D-02, r^2= 5.5D+00
+ Vector   16  Occ=2.000000D+00  E=-2.412634D-01
+              MO Center=  5.9D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.914485   4 H  s                37      0.911488   8 H  s         
-    39     -0.667664   9 H  s                52      0.669881  12 H  s         
-     6     -0.611058   1 C  s                32     -0.597456   6 C  py        
-    35     -0.599685   7 H  s                45     -0.556690  10 C  s         
-     8     -0.509077   1 C  py               31     -0.480119   6 C  px        
+    33      0.332887   6 C  pz               29      0.306408   6 C  pz        
+    18      0.273751   2 C  pz               14      0.264756   2 C  pz        
+    32      0.177085   6 C  py               28      0.165523   6 C  py        
+    13      0.152348   2 C  py               17      0.148404   2 C  py        
+    39      0.130446   9 H  s                20      0.128732   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.673261D-01
-              MO Center= -4.3D-03,  4.7D-01,  5.4D-02, r^2= 5.3D+00
+ Vector   17  Occ=0.000000D+00  E= 3.555916D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.098171  11 H  s                46      0.715716  10 C  px        
-    35      0.709749   7 H  s                22      0.610678   4 H  s         
-    52     -0.608391  12 H  s                 7      0.580430   1 C  px        
-    33     -0.575887   6 C  pz               39     -0.567924   9 H  s         
-    37     -0.530522   8 H  s                31      0.375913   6 C  px        
+    33     -0.557223   6 C  pz               18      0.521575   2 C  pz        
+    14      0.321866   2 C  pz               17      0.309896   2 C  py        
+    20      0.305748   3 H  s                32     -0.303426   6 C  py        
+    39      0.303037   9 H  s                29     -0.295495   6 C  pz        
+    22     -0.223313   4 H  s                50     -0.207370  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.723381D-01
-              MO Center= -1.9D-01, -1.5D-01, -1.2D-01, r^2= 5.4D+00
+ Vector   18  Occ=0.000000D+00  E= 1.199747D-01
+              MO Center= -2.1D-01,  5.3D-02, -1.2D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.886907  12 H  s                24      0.861332   5 H  s         
-    39     -0.844720   9 H  s                45     -0.725449  10 C  s         
-    22     -0.706049   4 H  s                30      0.676513   6 C  s         
-    20     -0.636279   3 H  s                 9     -0.558377   1 C  pz        
-    33     -0.555947   6 C  pz                7     -0.518720   1 C  px        
+     6      1.256544   1 C  s                45      1.225904  10 C  s         
+    52     -0.686600  12 H  s                24     -0.665029   5 H  s         
+    22     -0.658898   4 H  s                30      0.648634   6 C  s         
+    50     -0.640711  11 H  s                20     -0.628748   3 H  s         
+    39     -0.615424   9 H  s                37     -0.545986   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.798539D-01
-              MO Center= -5.3D-01, -7.6D-01, -2.7D-02, r^2= 5.5D+00
+ Vector   19  Occ=0.000000D+00  E= 1.584138D-01
+              MO Center= -1.0D-01,  2.4D-01, -1.4D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.867874   1 C  s                30     -1.109480   6 C  s         
-    24     -1.072067   5 H  s                20     -0.996249   3 H  s         
-    39      0.596521   9 H  s                37      0.530121   8 H  s         
-    45     -0.519440  10 C  s                35      0.495889   7 H  s         
-    22     -0.446504   4 H  s                50      0.420168  11 H  s         
+    52     -0.863485  12 H  s                46      0.808851  10 C  px        
+    24     -0.731162   5 H  s                50      0.708383  11 H  s         
+    22      0.670980   4 H  s                39      0.634542   9 H  s         
+    37     -0.585305   8 H  s                20      0.531046   3 H  s         
+     8     -0.486945   1 C  py                7      0.447493   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.016349D-01
-              MO Center=  8.0D-01,  2.8D-01,  1.5D-01, r^2= 5.6D+00
+ Vector   20  Occ=0.000000D+00  E= 1.671573D-01
+              MO Center=  4.6D-01, -5.7D-01,  4.2D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.339884   6 C  s                45     -1.317435  10 C  s         
-    37     -1.050736   8 H  s                50      0.913530  11 H  s         
-    35     -0.849592   7 H  s                52      0.735630  12 H  s         
-    33      0.694057   6 C  pz               39      0.413790   9 H  s         
-    17      0.407312   2 C  py               15     -0.378649   2 C  s         
+    35      1.056566   7 H  s                37     -0.849401   8 H  s         
+    32      0.677035   6 C  py               24      0.618073   5 H  s         
+     8      0.553669   1 C  py                6      0.541909   1 C  s         
+    45     -0.536756  10 C  s                22     -0.450106   4 H  s         
+    50      0.415264  11 H  s                20     -0.402914   3 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.095998D-01
-              MO Center= -8.8D-01, -5.9D-01, -2.0D-01, r^2= 4.5D+00
+ Vector   21  Occ=0.000000D+00  E= 1.837875D-01
+              MO Center= -6.2D-01,  3.2D-02, -2.9D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.281811   3 H  s                 9      1.120914   1 C  pz        
-    22     -0.928097   4 H  s                39     -0.674429   9 H  s         
-    45     -0.602626  10 C  s                24     -0.576859   5 H  s         
-    15      0.534454   2 C  s                35      0.534612   7 H  s         
-    33     -0.516873   6 C  pz               30     -0.403839   6 C  s         
+     6      1.708901   1 C  s                45     -1.554767  10 C  s         
+    24     -0.899392   5 H  s                20     -0.822396   3 H  s         
+    39      0.786940   9 H  s                52      0.728349  12 H  s         
+    50      0.707606  11 H  s                22     -0.690975   4 H  s         
+    37      0.302189   8 H  s                 7     -0.284407   1 C  px        
 
- Vector   25  Occ=0.000000D+00  E= 2.342457D-01
-              MO Center= -7.3D-02,  1.8D-02,  2.3D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.899860D-01
+              MO Center=  5.0D-01, -2.6D-01, -3.1D-02, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50     -0.968398  11 H  s                32      0.958355   6 C  py        
-    35      0.924891   7 H  s                24     -0.877823   5 H  s         
-    22      0.840516   4 H  s                 8     -0.739981   1 C  py        
-    37     -0.722875   8 H  s                46     -0.678237  10 C  px        
-    52      0.588071  12 H  s                30      0.581997   6 C  s         
+    30      1.391112   6 C  s                37     -0.874907   8 H  s         
+    35     -0.835498   7 H  s                45     -0.830027  10 C  s         
+    39      0.799473   9 H  s                52      0.586686  12 H  s         
+    20      0.541303   3 H  s                22     -0.538114   4 H  s         
+    24      0.520263   5 H  s                 6     -0.467047   1 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.575483D-01
-              MO Center= -1.9D-01, -3.5D-01,  6.4D-02, r^2= 3.7D+00
+ Vector   23  Occ=0.000000D+00  E= 2.005619D-01
+              MO Center= -3.8D-01, -3.1D-01,  1.4D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.763196   2 C  s                 6     -1.175847   1 C  s         
-    31      1.109014   6 C  px               30     -0.958478   6 C  s         
-     7     -0.915643   1 C  px                8     -0.728740   1 C  py        
-    17     -0.687917   2 C  py               45     -0.676043  10 C  s         
-    37     -0.511262   8 H  s                47      0.406744  10 C  py        
+    30      1.150563   6 C  s                20     -0.932634   3 H  s         
+    22      0.898335   4 H  s                 9     -0.886787   1 C  pz        
+    35     -0.729709   7 H  s                50      0.619460  11 H  s         
+    37     -0.569534   8 H  s                45     -0.531237  10 C  s         
+    48     -0.505260  10 C  pz               24      0.455558   5 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.373577D-01
-              MO Center=  1.9D-01,  3.0D-01, -7.9D-04, r^2= 4.7D+00
+ Vector   24  Occ=0.000000D+00  E= 2.054148D-01
+              MO Center= -6.7D-01,  5.5D-01, -5.8D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.198117   2 C  px               46     -1.443307  10 C  px        
-    30     -1.213035   6 C  s                52      1.206372  12 H  s         
-    31      1.035495   6 C  px               50     -1.029381  11 H  s         
-     6      0.994224   1 C  s                 8      0.914937   1 C  py        
-    32     -0.872296   6 C  py                7      0.781925   1 C  px        
+    50     -1.112845  11 H  s                39      1.084617   9 H  s         
+    20     -0.880594   3 H  s                48      0.850830  10 C  pz        
+    22      0.798949   4 H  s                 9     -0.679108   1 C  pz        
+    47      0.605648  10 C  py                8     -0.361777   1 C  py        
+    30     -0.295783   6 C  s                35      0.259819   7 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.053216D-01
-              MO Center=  4.7D-02,  1.2D+00,  1.2D-02, r^2= 3.3D+00
+ Vector   25  Occ=0.000000D+00  E= 2.350175D-01
+              MO Center=  2.5D-01, -5.2D-02,  1.3D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.992216   2 C  py               45     -2.948013  10 C  s         
-    47      2.658264  10 C  py               15      2.303859   2 C  s         
-     7      0.858575   1 C  px               31     -0.716197   6 C  px        
-     6      0.580553   1 C  s                37      0.536662   8 H  s         
-    48     -0.506538  10 C  pz               22      0.434150   4 H  s         
+    52     -1.077381  12 H  s                24      1.009300   5 H  s         
+    46      0.857851  10 C  px               37      0.751398   8 H  s         
+    35     -0.713289   7 H  s                 8      0.659126   1 C  py        
+    22     -0.620055   4 H  s                50      0.544535  11 H  s         
+    32     -0.467441   6 C  py                7     -0.448737   1 C  px        
 
- Vector   29  Occ=0.000000D+00  E= 6.508885D-01
-              MO Center= -5.4D-02, -5.7D-01,  4.3D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.508295D-01
+              MO Center= -2.5D-01, -1.6D-02, -9.5D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.702916   6 C  px                8      0.601207   1 C  py        
-    27     -0.446287   6 C  px                7     -0.416437   1 C  px        
-     3      0.413014   1 C  px               21     -0.350115   4 H  s         
-    43      0.344074  10 C  py               36     -0.339199   8 H  s         
-    15      0.326726   2 C  s                 4     -0.316365   1 C  py        
+    15      2.855198   2 C  s                 6     -1.146478   1 C  s         
+    45     -1.033198  10 C  s                 7     -0.972354   1 C  px        
+    47      0.918034  10 C  py               30     -0.707060   6 C  s         
+    16     -0.603737   2 C  px                8     -0.545573   1 C  py        
+    48     -0.474988  10 C  pz               18     -0.351866   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.455196D-01
+              MO Center=  2.7D-01, -1.8D-01,  1.1D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.798791   2 C  py                7      1.296239   1 C  px        
+    16      1.283390   2 C  px               32     -1.161325   6 C  py        
+    37      1.129587   8 H  s                45     -1.125392  10 C  s         
+     6      1.119533   1 C  s                47      1.122279  10 C  py        
+    35     -1.081780   7 H  s                18     -0.792835   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.341246D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.880107   6 C  s                16     -2.597707   2 C  px        
+    31     -2.404670   6 C  px               15     -2.322268   2 C  s         
+    17      1.214084   2 C  py               32      1.198045   6 C  py        
+    18     -1.184869   2 C  pz               33     -1.048518   6 C  pz        
+     8     -0.858078   1 C  py               46      0.813109  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.494303D-01
+              MO Center= -3.7D-01,  7.7D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.598469  10 C  px                8      0.559234   1 C  py        
+    42      0.459420  10 C  px                4     -0.441122   1 C  py        
+     9     -0.377351   1 C  pz               23      0.370840   5 H  s         
+    51      0.353690  12 H  s                27     -0.315504   6 C  px        
+    47     -0.290519  10 C  py                5      0.273202   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.905153D-01
+              MO Center= -2.4D-01, -4.2D-01,  1.2D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.023294   1 C  px                3     -0.664580   1 C  px        
+    32     -0.610353   6 C  py               16      0.510656   2 C  px        
+    46     -0.452275  10 C  px               47      0.426331  10 C  py        
+    31     -0.405885   6 C  px               48     -0.371721  10 C  pz        
+    34     -0.307898   7 H  s                 6      0.305512   1 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.006320D-01
+              MO Center=  3.3D-01, -1.0D-01,  4.6D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.742939  10 C  py               29     -0.582876   6 C  pz        
+     9      0.565790   1 C  pz               33      0.497580   6 C  pz        
+    43     -0.420871  10 C  py               16     -0.411356   2 C  px        
+    14     -0.396621   2 C  pz               17      0.326486   2 C  py        
+    15      0.278486   2 C  s                 7     -0.270976   1 C  px        
+
+ Vector   32  Occ=0.000000D+00  E= 7.131773D-01
+              MO Center=  1.3D-01,  2.0D-01, -3.6D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.728992  10 C  py               16      0.709956   2 C  px        
+    48      0.682257  10 C  pz               15     -0.654632   2 C  s         
+     8      0.607317   1 C  py                7      0.521507   1 C  px        
+    43      0.497727  10 C  py               44     -0.464288  10 C  pz        
+    18      0.441549   2 C  pz               30     -0.433193   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.677058D-01
+              MO Center= -3.8D-01,  1.1D-01, -8.6D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.890238  10 C  pz                9      0.848001   1 C  pz        
+     8      0.561492   1 C  py               44      0.543356  10 C  pz        
+    47     -0.507909  10 C  py                5     -0.499907   1 C  pz        
+    19      0.344989   3 H  s                38     -0.344857   9 H  s         
+     4     -0.337875   1 C  py               21     -0.303910   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.118225D-01
+              MO Center=  6.8D-01, -3.5D-01,  3.9D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.798376   6 C  pz               29     -0.704555   6 C  pz        
+    32      0.496447   6 C  py               28     -0.442309   6 C  py        
+    17     -0.405250   2 C  py               16      0.356742   2 C  px        
+    14      0.347331   2 C  pz               48     -0.328695  10 C  pz        
+    18     -0.299113   2 C  pz                9     -0.274798   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.409782D-01
+              MO Center=  1.8D-01, -1.9D-01,  1.3D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.000188   2 C  py               47      0.762756  10 C  py        
+    13     -0.647559   2 C  py               16      0.607609   2 C  px        
+     7      0.592038   1 C  px               48     -0.512371  10 C  pz        
+     8      0.472161   1 C  py               34      0.460769   7 H  s         
+    18     -0.375820   2 C  pz               23      0.366955   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.510357D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.4D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.661872   8 H  s                31     -0.616538   6 C  px        
+     7     -0.598278   1 C  px               12      0.531583   2 C  px        
+    34      0.511304   7 H  s                30     -0.500902   6 C  s         
+    27      0.456199   6 C  px               46     -0.359354  10 C  px        
+    16     -0.347775   2 C  px               17     -0.320100   2 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.930222D-01
+              MO Center= -6.3D-02, -5.0D-02,  6.4D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.476826   2 C  pz               16      1.355213   2 C  px        
+    30     -1.164966   6 C  s                 9     -1.054303   1 C  pz        
+    46     -0.810825  10 C  px               45      0.716960  10 C  s         
+     6      0.700365   1 C  s                48     -0.659461  10 C  pz        
+    14     -0.551170   2 C  pz               24      0.501393   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.355421D-01
+              MO Center= -1.5D-01, -3.5D-03, -1.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.177970   2 C  px                8      1.141857   1 C  py        
+    17     -1.010561   2 C  py               48      0.952126  10 C  pz        
+    46     -0.889126  10 C  px               30     -0.843468   6 C  s         
+     9      0.758887   1 C  pz               50     -0.711744  11 H  s         
+    22     -0.705857   4 H  s                47      0.703814  10 C  py        
+
+ Vector   39  Occ=0.000000D+00  E= 9.739939D-01
+              MO Center= -5.7D-01,  1.4D-01, -3.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.957618   2 C  px               30     -0.790619   6 C  s         
+    18      0.585504   2 C  pz               19      0.501815   3 H  s         
+    38      0.498312   9 H  s                 8      0.490762   1 C  py        
+    21      0.481507   4 H  s                17     -0.476666   2 C  py        
+    49      0.474643  11 H  s                46     -0.467526  10 C  px        
+
+ Vector   40  Occ=0.000000D+00  E= 9.946378D-01
+              MO Center=  1.5D-01, -8.3D-02, -2.9D-03, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.332789  10 C  px               17     -1.041882   2 C  py        
+     8      0.867558   1 C  py               16     -0.819763   2 C  px        
+    52     -0.811880  12 H  s                 9     -0.766698   1 C  pz        
+    24      0.761701   5 H  s                 6     -0.732548   1 C  s         
+    35      0.706644   7 H  s                37     -0.702857   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042442D+00
+              MO Center= -5.8D-01,  1.2D-01, -3.7D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.755981   3 H  s                18      0.692261   2 C  pz        
+    39      0.622863   9 H  s                50     -0.601725  11 H  s         
+    19     -0.593626   3 H  s                38     -0.552909   9 H  s         
+    49      0.513200  11 H  s                21      0.500141   4 H  s         
+    22     -0.473511   4 H  s                33     -0.429189   6 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053661D+00
+              MO Center=  7.3D-01, -4.9D-01,  4.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.412042   6 C  py               35      1.265821   7 H  s         
+    37     -1.211751   8 H  s                31      0.842076   6 C  px        
+    46     -0.777252  10 C  px               28     -0.703899   6 C  py        
+    22      0.695972   4 H  s                 8     -0.585526   1 C  py        
+    33     -0.553003   6 C  pz               52      0.543690  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.079058D+00
+              MO Center= -8.1D-01,  2.9D-01, -7.1D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.058445   9 H  s                20      1.011651   3 H  s         
+    50      0.851268  11 H  s                22     -0.814884   4 H  s         
+    38      0.673717   9 H  s                19     -0.612798   3 H  s         
+     9      0.562529   1 C  pz               48     -0.524516  10 C  pz        
+    49     -0.496529  11 H  s                21      0.470590   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.088666D+00
+              MO Center= -2.5D-01, -2.5D-01,  1.8D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.837372   5 H  s                51     -0.658091  12 H  s         
+    24     -0.647845   5 H  s                32     -0.627143   6 C  py        
+    31     -0.506807   6 C  px               46      0.478120  10 C  px        
+    17     -0.458299   2 C  py               52      0.426732  12 H  s         
+    16     -0.419065   2 C  px                7     -0.416205   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.112584D+00
+              MO Center=  4.0D-01, -7.0D-02,  1.1D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.913796   5 H  s                52      0.911062  12 H  s         
+    51     -0.808141  12 H  s                23     -0.677881   5 H  s         
+    31      0.658100   6 C  px               37     -0.652622   8 H  s         
+    35     -0.618478   7 H  s                30      0.422459   6 C  s         
+     6     -0.411482   1 C  s                27     -0.412394   6 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.148123D+00
+              MO Center= -6.0D-01,  3.9D-01, -4.0D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.884631  12 H  s                47      0.848059  10 C  py        
+     8      0.759615   1 C  py               24      0.727241   5 H  s         
+    46      0.611316  10 C  px               45      0.559391  10 C  s         
+    50     -0.551753  11 H  s                 6     -0.547057   1 C  s         
+    49      0.509688  11 H  s                21     -0.489527   4 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167216D+00
+              MO Center=  1.7D-01, -2.0D-01,  2.0D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.728990   2 C  px               30     -1.658054   6 C  s         
+    31      1.392719   6 C  px               17     -1.376881   2 C  py        
+    18      1.271230   2 C  pz               35     -0.715944   7 H  s         
+    45      0.717941  10 C  s                15      0.703464   2 C  s         
+    37     -0.695448   8 H  s                32     -0.674840   6 C  py        
+
+ Vector   48  Occ=0.000000D+00  E= 1.425608D+00
+              MO Center=  4.9D-01, -3.2D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.302679   6 C  s                26     -1.253147   6 C  s         
+    11     -0.928248   2 C  s                15      0.899122   2 C  s         
+    16     -0.818263   2 C  px               37     -0.622379   8 H  s         
+    35     -0.594210   7 H  s                 2     -0.540395   1 C  s         
+    41     -0.542516  10 C  s                45      0.540058  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.510145D+00
+              MO Center=  6.3D-01, -4.3D-01,  3.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.084069   2 C  py               32     -2.233078   6 C  py        
+    16      2.210970   2 C  px               45     -1.493792  10 C  s         
+    31     -1.388106   6 C  px               18     -1.329064   2 C  pz        
+     6      1.322188   1 C  s                33      0.996471   6 C  pz        
+     7      0.841283   1 C  px               35     -0.789335   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.745209D+00
+              MO Center=  4.6D-01, -2.5D-01,  1.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.700131   6 C  s                 6     -2.032081   1 C  s         
+    45     -1.817498  10 C  s                16     -1.788378   2 C  px        
+    15     -1.761765   2 C  s                26     -1.302281   6 C  s         
+    41      0.969502  10 C  s                 2      0.934022   1 C  s         
+    31     -0.870018   6 C  px               11      0.707899   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.909127D+00
+              MO Center=  6.4D-02, -5.3D-02,  3.2D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.965441   2 C  s                45     -2.807056  10 C  s         
+     6     -2.535063   1 C  s                30     -2.208179   6 C  s         
+    11     -1.632148   2 C  s                41      0.993195  10 C  s         
+     2      0.895766   1 C  s                 7     -0.587760   1 C  px        
+    31      0.572326   6 C  px               52      0.493265  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.035686D+00
+              MO Center= -5.5D-01,  1.2D-01, -2.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.145317   1 C  s                45     -3.920229  10 C  s         
+    17      2.164000   2 C  py               16      1.616375   2 C  px        
+     2     -1.530994   1 C  s                41      1.458306  10 C  s         
+    18     -0.923409   2 C  pz               32     -0.846243   6 C  py        
+     7      0.762822   1 C  px               47      0.710461  10 C  py        
 
 
  center of mass
  --------------
- x =  -0.02625036 y =   0.08662717 z =   0.12009975
+ x =   0.16236382 y =  -0.23377781 z =   0.10435111
 
  moments of inertia (a.u.)
  ------------------
-         196.905282237074         -11.754652985824          14.037263629187
-         -11.754652985824         209.902562650664           7.380414871278
-          14.037263629187           7.380414871278         380.069684130820
+         213.492561916901         -22.319412000554         -23.019613796051
+         -22.319412000554         250.719629997142          77.649913851529
+         -23.019613796051          77.649913851529         341.640277499054
 
      Multipole analysis of the density
      ---------------------------------
@@ -96058,19 +167130,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.074608      0.474960      0.474960     -1.024527
-     1   0 1 0     -0.203097     -0.884433     -0.884433      1.565770
-     1   0 0 1     -0.107521     -1.659976     -1.659976      3.212430
+     1   1 0 0     -0.155726     -2.113305     -2.113305      4.070883
+     1   0 1 0      0.050644      3.517972      3.517972     -6.985300
+     1   0 0 1     -0.127109     -1.326283     -1.326283      2.525457
 
-     2   2 0 0    -18.983167    -73.686089    -73.686089    128.389012
-     2   1 1 0      0.317994     -3.825279     -3.825279      7.968552
-     2   1 0 1      0.143045      4.419602      4.419602     -8.696158
-     2   0 2 0    -19.679202    -68.686155    -68.686155    117.693109
-     2   0 1 1     -0.628550      2.245161      2.245161     -5.118871
-     2   0 0 2    -20.918758    -16.760660    -16.760660     12.602561
+     2   2 0 0    -19.089044    -71.303163    -71.303163    123.517282
+     2   1 1 0      0.264908     -6.867484     -6.867484     13.999877
+     2   1 0 1      0.115882     -6.993294     -6.993294     14.102470
+     2   0 2 0    -19.365859    -60.703647    -60.703647    102.041435
+     2   0 1 1     -0.748504     24.392676     24.392676    -49.533857
+     2   0 0 2    -20.466764    -31.576631    -31.576631     42.686499
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -96091,28 +167224,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.437127  -1.297630   0.299668    0.002274  -0.004378  -0.005105
-   2 C      -0.047965   0.297106   0.390149    0.004797  -0.006560  -0.010202
-   3 H      -2.874977  -1.961224  -1.639233   -0.004992  -0.005059  -0.004353
-   4 H      -4.003247  -0.140402   0.954279    0.008033   0.002080  -0.001505
-   5 H      -2.259326  -3.008255   1.465248    0.001079  -0.004500  -0.001923
-   6 C       2.309198  -1.224505  -0.070655    0.004794  -0.007013  -0.000668
-   7 H       2.347443  -3.047275   0.961452    0.003382  -0.003603   0.021190
-   8 H       4.070654  -0.207667   0.307907    0.003445  -0.001939   0.001501
-   9 H       1.715135  -0.941794  -2.054984   -0.037570   0.045065   0.014715
-  10 C       0.102131   2.775759  -0.031978    0.004564  -0.002708  -0.014713
-  11 H      -1.545671   3.965451   0.048459    0.003027  -0.006667   0.004954
-  12 H       1.968045   3.602557  -0.353803    0.007166  -0.004718  -0.003891
+   1 C      -2.256475  -1.550624   0.369905    0.000102   0.000652  -0.000000
+   2 C       0.309956  -0.291774   0.253180   -0.000791   0.000335   0.000883
+   3 H      -2.859455  -2.050474  -1.552155    0.000928   0.000743   0.000261
+   4 H      -3.690598  -0.263792   1.137162   -0.000699  -0.000186  -0.001021
+   5 H      -2.215196  -3.270180   1.512215    0.000033   0.000579  -0.000606
+   6 C       2.415173  -1.317297   1.184149   -0.000866   0.000244  -0.000166
+   7 H       2.440164  -3.123935   2.153854    0.001439  -0.000186  -0.000789
+   8 H       4.224724  -0.383157   0.937642   -0.000816   0.000169  -0.001614
+   9 H      -0.020211   1.673581  -3.233811    0.001292  -0.003289   0.002077
+  10 C       0.371217   2.140682  -1.252061   -0.000328  -0.000250   0.001226
+  11 H      -1.066235   3.488654  -0.609004    0.000761   0.001000  -0.000189
+  12 H       2.218457   3.058077  -1.151486   -0.001055   0.000188  -0.000063
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     4
- neb: final energy  -156.33095162322667     
+ neb: final energy  -156.37236014952464     
  neb: running bead                     5
 
                                  NWChem DFT Module
@@ -96122,6 +167255,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -96138,9 +167281,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -96169,7 +167312,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -96181,317 +167324,570 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    685.4
-   Time prior to 1st pass:    685.4
+   Time after variat. SCF:    112.4
+   Time prior to 1st pass:    112.4
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214733
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.942D+05 #integrals = 8.815D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1145156
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2326448521 -2.76D+02  1.29D-06  9.96D-10   686.1
- d= 0,ls=0.0,diis     2   -156.2326448519  1.70D-10  9.08D-07  2.18D-09   686.4
- d= 0,ls=0.0,diis     3   -156.2326448522 -2.85D-10  2.24D-07  1.83D-10   686.7
- d= 0,ls=0.0,diis     4   -156.2326448522 -2.72D-11  1.74D-08  1.91D-13   687.0
- d= 0,ls=0.0,diis     5   -156.2326448522 -2.84D-13  7.02D-09  9.64D-14   687.3
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2326448522  0.00D+00  2.35D-09  3.42D-15   687.6
- d= 0,ls=0.0,diis     7   -156.2326448522 -5.68D-14  5.48D-10  1.45D-16   687.9
+ d= 0,ls=0.0,diis     1   -156.3726532079 -2.76D+02  5.06D-06  1.56D-08   112.5
+ d= 0,ls=0.0,diis     2   -156.3726532029  4.99D-09  3.16D-06  5.37D-08   112.5
 
 
-         Total DFT energy =     -156.232644852229
-      One electron energy =     -446.098230769098
-           Coulomb energy =      194.201320374202
-    Exchange-Corr. energy =      -24.524687075090
- Nuclear repulsion energy =      120.188952617757
+         Total DFT energy =     -156.372653202886
+      One electron energy =     -444.654606863514
+           Coulomb energy =      193.593463863157
+    Exchange-Corr. energy =      -24.590487855010
+ Nuclear repulsion energy =      119.278977652481
 
- Numeric. integr. density =       31.999985973512
+ Numeric. integr. density =       31.999993366535
 
-     Total iterative time =      2.5s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009132D+01
-              MO Center=  5.3D-02,  1.5D+00, -1.1D-01, r^2= 2.9D-02
+ Vector    1  Occ=2.000000D+00  E=-1.013013D+01
+              MO Center=  1.6D-01, -1.6D-01,  1.2D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985552  10 C  s         
+    10      0.985536   2 C  s                11      0.109966   2 C  s         
+    15     -0.094828   2 C  s                30      0.032879   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.422717D-01
-              MO Center=  1.3D-01,  5.0D-02, -4.2D-02, r^2= 1.5D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011296D+01
+              MO Center= -1.0D+00, -5.6D-01,  8.0D-02, r^2= 7.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.449040   2 C  s                30      0.189151   6 C  s         
-    10     -0.173291   2 C  s                 6      0.167870   1 C  s         
-    11      0.163640   2 C  s         
+     1      0.918675   1 C  s                40     -0.359319  10 C  s         
+     2      0.105696   1 C  s                 6     -0.091114   1 C  s         
+    41     -0.043117  10 C  s                45      0.041769  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.028617D-01
-              MO Center= -8.1D-01, -4.7D-01,  1.1D-01, r^2= 2.2D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011220D+01
+              MO Center=  1.0D-02,  8.7D-01, -5.6D-01, r^2= 7.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.574400   1 C  s                30     -0.203271   6 C  s         
-     1     -0.188680   1 C  s                 2      0.178896   1 C  s         
+    40      0.918219  10 C  s                 1      0.358211   1 C  s         
+    41      0.103907  10 C  s                45     -0.084560  10 C  s         
+     2      0.038774   1 C  s                 6     -0.027271   1 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.664051D-01
-              MO Center=  4.3D-01,  4.2D-01,  5.1D-02, r^2= 2.4D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010177D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.413633  10 C  s                30      0.402558   6 C  s         
-    13     -0.201306   2 C  py               41     -0.162704  10 C  s         
-    40      0.158558  10 C  s         
+    25      0.985079   6 C  s                26      0.106417   6 C  s         
+    30     -0.080801   6 C  s                15      0.025090   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.307729D-01
-              MO Center=  4.9D-01,  9.7D-02,  8.2D-02, r^2= 3.6D+00
+ Vector    5  Occ=2.000000D+00  E=-8.030786D-01
+              MO Center=  1.1D-01, -1.3D-01,  5.9D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.458212   2 C  s                30     -0.330785   6 C  s         
-    45     -0.297796  10 C  s                 6     -0.163523   1 C  s         
-    27     -0.159018   6 C  px        
+    15      0.333501   2 C  s                 6      0.241000   1 C  s         
+    45      0.238915  10 C  s                30      0.197748   6 C  s         
+    11      0.171512   2 C  s                10     -0.161960   2 C  s         
+    26      0.112954   6 C  s                25     -0.102291   6 C  s         
+     1     -0.099781   1 C  s                40     -0.100190  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.758050D-01
-              MO Center= -1.2D-01, -1.4D-01, -1.8D-03, r^2= 3.0D+00
+ Vector    6  Occ=2.000000D+00  E=-6.902252D-01
+              MO Center= -5.1D-01,  2.6D-02, -1.7D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.177638   2 C  px               42      0.172177  10 C  px        
-    15     -0.169989   2 C  s                 3     -0.150477   1 C  px        
+     6      0.486698   1 C  s                45     -0.433936  10 C  s         
+     1     -0.159558   1 C  s                 2      0.150934   1 C  s         
+    40      0.142080  10 C  s                41     -0.133993  10 C  s         
+    13     -0.101707   2 C  py               23      0.096821   5 H  s         
+    12     -0.092410   2 C  px               19      0.090583   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.488353D-01
-              MO Center= -5.1D-02,  1.3D-01,  1.3D-01, r^2= 3.5D+00
+ Vector    7  Occ=2.000000D+00  E=-6.787377D-01
+              MO Center=  4.6D-01, -1.6D-01,  1.4D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.208907   2 C  py               43     -0.203375  10 C  py        
-    27      0.191350   6 C  px               45     -0.188558  10 C  s         
-     4      0.176779   1 C  py               17      0.170213   2 C  py        
-     3     -0.159309   1 C  px        
+    30      0.415863   6 C  s                45     -0.333214  10 C  s         
+     6     -0.246266   1 C  s                26      0.172493   6 C  s         
+    25     -0.163601   6 C  s                12      0.155365   2 C  px        
+    40      0.108721  10 C  s                41     -0.104261  10 C  s         
+    34      0.095234   7 H  s                36      0.093728   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.310772D-01
-              MO Center= -6.1D-01, -2.1D-01,  3.7D-02, r^2= 2.9D+00
+ Vector    8  Occ=2.000000D+00  E=-5.208564D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.278651   1 C  pz                9      0.219769   1 C  pz        
-    42      0.156905  10 C  px               19     -0.154008   3 H  s         
+    15      0.463747   2 C  s                30     -0.283184   6 C  s         
+     6     -0.188800   1 C  s                45     -0.183789  10 C  s         
+    27     -0.178677   6 C  px                3      0.140754   1 C  px        
+    43     -0.139538  10 C  py               11      0.138673   2 C  s         
+    10     -0.134435   2 C  s                34     -0.128226   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.849502D-01
-              MO Center= -5.4D-01, -2.4D-03,  5.0D-02, r^2= 3.2D+00
+ Vector    9  Occ=2.000000D+00  E=-4.512825D-01
+              MO Center=  4.4D-01, -2.8D-01,  2.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.232071  10 C  py               13      0.219024   2 C  py        
-     4     -0.196327   1 C  py               21     -0.174030   4 H  s         
-    22     -0.170029   4 H  s                 8     -0.155251   1 C  py        
-     5     -0.151701   1 C  pz        
+    28      0.221828   6 C  py                3     -0.175418   1 C  px        
+    13      0.154875   2 C  py               34     -0.150616   7 H  s         
+    32      0.143175   6 C  py               36      0.135456   8 H  s         
+    12      0.130020   2 C  px               42      0.129170  10 C  px        
+    27      0.126540   6 C  px               35     -0.121087   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.758662D-01
-              MO Center=  5.8D-02,  1.4D-01,  1.4D-01, r^2= 4.1D+00
+ Vector   10  Occ=2.000000D+00  E=-4.440205D-01
+              MO Center=  1.3D-01, -2.0D-01,  1.3D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.245909  10 C  px                4      0.194012   1 C  py        
-    46      0.179414  10 C  px               28     -0.173570   6 C  py        
-    51      0.155962  12 H  s                 8      0.154528   1 C  py        
-    23     -0.151706   5 H  s         
+     4      0.198134   1 C  py               27      0.194057   6 C  px        
+    12     -0.180350   2 C  px               42     -0.178252  10 C  px        
+    23     -0.156170   5 H  s                51     -0.144287  12 H  s         
+     8      0.142085   1 C  py               46     -0.131075  10 C  px        
+    30      0.123712   6 C  s                43     -0.123839  10 C  py        
 
- Vector   14  Occ=2.000000D+00  E=-3.591880D-01
-              MO Center=  2.1D-01, -1.6D-01,  1.2D-01, r^2= 3.4D+00
+ Vector   11  Occ=2.000000D+00  E=-4.299954D-01
+              MO Center= -5.7D-01,  1.7D-01, -3.1D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.218756   1 C  px                7      0.171367   1 C  px        
-    37      0.171090   8 H  s                28      0.164108   6 C  py        
-    13     -0.159612   2 C  py               12     -0.157546   2 C  px        
-    36      0.156304   8 H  s         
+     5      0.208900   1 C  pz               44      0.208354  10 C  pz        
+    48      0.154073  10 C  pz                9      0.153245   1 C  pz        
+    38     -0.143761   9 H  s                19     -0.141663   3 H  s         
+    14      0.133397   2 C  pz                4      0.132517   1 C  py        
+    21      0.132695   4 H  s                39     -0.132322   9 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.378590D-01
-              MO Center=  1.2D-01, -7.5D-02, -3.6D-02, r^2= 2.8D+00
+ Vector   12  Occ=2.000000D+00  E=-3.840148D-01
+              MO Center= -7.1D-01,  2.3D-01, -4.2D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.234865   2 C  px               39     -0.192004   9 H  s         
-    27     -0.179083   6 C  px               14      0.177670   2 C  pz        
-    16      0.176051   2 C  px               28      0.158929   6 C  py        
-    18      0.153881   2 C  pz        
+     5      0.242515   1 C  pz               44     -0.230915  10 C  pz        
+     9      0.194005   1 C  pz               48     -0.183791  10 C  pz        
+    38      0.173750   9 H  s                19     -0.168597   3 H  s         
+    39      0.158250   9 H  s                43     -0.154081  10 C  py        
+    20     -0.152913   3 H  s                21      0.152791   4 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-1.770715D-01
-              MO Center=  5.2D-01,  4.2D-01, -1.5D-01, r^2= 2.6D+00
+ Vector   13  Occ=2.000000D+00  E=-3.692924D-01
+              MO Center=  5.6D-02, -4.8D-02,  5.3D-02, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.426471  10 C  pz               33     -0.386155   6 C  pz        
-    44      0.339695  10 C  pz               29     -0.289720   6 C  pz        
-    18      0.198076   2 C  pz               39      0.175248   9 H  s         
-    30      0.174105   6 C  s         
+    42      0.249447  10 C  px                4      0.196789   1 C  py        
+    46      0.196347  10 C  px               51      0.175214  12 H  s         
+    23     -0.170278   5 H  s                52      0.164986  12 H  s         
+    24     -0.161180   5 H  s                 8      0.154737   1 C  py        
+    28     -0.154625   6 C  py               36     -0.123363   8 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 1.970189D-02
-              MO Center=  3.4D-01,  3.1D-01, -1.2D-01, r^2= 3.0D+00
+ Vector   14  Occ=2.000000D+00  E=-3.654817D-01
+              MO Center= -9.4D-02, -2.0D-02, -1.3D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.537128  10 C  pz               18      0.533837   2 C  pz        
-    30      0.520317   6 C  s                33     -0.408921   6 C  pz        
-    45      0.306360  10 C  s                14      0.303261   2 C  pz        
-    44     -0.298844  10 C  pz               39     -0.235434   9 H  s         
-    29     -0.232821   6 C  pz               20      0.229844   3 H  s         
+    12      0.230677   2 C  px               27     -0.209834   6 C  px        
+     3     -0.203941   1 C  px               42     -0.177685  10 C  px        
+     7     -0.156984   1 C  px               46     -0.152266  10 C  px        
+    16      0.144821   2 C  px               50      0.122138  11 H  s         
+    22      0.116026   4 H  s                31     -0.115808   6 C  px        
 
- Vector   18  Occ=0.000000D+00  E= 3.823319D-02
-              MO Center=  3.4D-01, -2.0D-01, -7.0D-01, r^2= 2.6D+00
+ Vector   15  Occ=2.000000D+00  E=-3.339251D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.214642   9 H  s                18      0.565367   2 C  pz        
-    20      0.484639   3 H  s                30     -0.486769   6 C  s         
-     6     -0.343486   1 C  s                33      0.328885   6 C  pz        
-    15     -0.317465   2 C  s                14      0.259394   2 C  pz        
-    38      0.216885   9 H  s                35      0.197723   7 H  s         
+    13      0.227549   2 C  py               43     -0.214114  10 C  py        
+     3     -0.200991   1 C  px               47     -0.167074  10 C  py        
+    12      0.156273   2 C  px               17      0.156563   2 C  py        
+     4     -0.155080   1 C  py                7     -0.154142   1 C  px        
+    37     -0.154441   8 H  s                35      0.153597   7 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.282544D-01
-              MO Center= -3.1D-01, -1.2D-01,  2.7D-01, r^2= 6.0D+00
+ Vector   16  Occ=2.000000D+00  E=-2.413955D-01
+              MO Center=  5.9D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.360502   1 C  s                22     -0.847007   4 H  s         
-    24     -0.847184   5 H  s                52     -0.662601  12 H  s         
-    37     -0.651963   8 H  s                45      0.606210  10 C  s         
-    30      0.530622   6 C  s                47      0.502321  10 C  py        
-    50     -0.487392  11 H  s                31      0.472543   6 C  px        
+    33      0.332023   6 C  pz               29      0.305688   6 C  pz        
+    18      0.270833   2 C  pz               14      0.262779   2 C  pz        
+    32      0.177796   6 C  py               28      0.165511   6 C  py        
+    13      0.155939   2 C  py               17      0.152026   2 C  py        
+    39      0.129261   9 H  s                20      0.128367   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.598410D-01
-              MO Center=  1.6D-01, -7.4D-01,  3.4D-01, r^2= 5.1D+00
+ Vector   17  Occ=0.000000D+00  E= 3.516199D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.090158   7 H  s                32      0.819855   6 C  py        
-    24      0.782679   5 H  s                37     -0.785724   8 H  s         
-     8      0.776930   1 C  py               22     -0.716128   4 H  s         
-     6      0.542779   1 C  s                15     -0.384770   2 C  s         
-    33     -0.377368   6 C  pz               52     -0.308373  12 H  s         
+    33     -0.556464   6 C  pz               18      0.519053   2 C  pz        
+    14      0.320304   2 C  pz               17      0.312880   2 C  py        
+    32     -0.302728   6 C  py               39      0.299082   9 H  s         
+    29     -0.296131   6 C  pz               20      0.292983   3 H  s         
+    22     -0.230890   4 H  s                50     -0.216221  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.642160D-01
-              MO Center= -6.8D-01,  2.6D-01,  2.6D-01, r^2= 5.1D+00
+ Vector   18  Occ=0.000000D+00  E= 1.200756D-01
+              MO Center= -2.0D-01,  5.0D-02, -1.2D-01, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.910973   4 H  s                50      0.908429  11 H  s         
-    24     -0.833304   5 H  s                 7      0.806185   1 C  px        
-    52     -0.768694  12 H  s                46      0.715223  10 C  px        
-     8     -0.459726   1 C  py                6      0.449784   1 C  s         
-    16      0.369186   2 C  px               30     -0.359915   6 C  s         
+     6      1.253311   1 C  s                45      1.227605  10 C  s         
+    52     -0.694004  12 H  s                24     -0.669485   5 H  s         
+    22     -0.652262   4 H  s                30      0.653852   6 C  s         
+    50     -0.638202  11 H  s                20     -0.627173   3 H  s         
+    39     -0.610579   9 H  s                37     -0.546753   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.763378D-01
-              MO Center= -2.9D-01, -2.6D-01, -1.5D-01, r^2= 6.3D+00
+ Vector   19  Occ=0.000000D+00  E= 1.585543D-01
+              MO Center= -1.0D-01,  2.5D-01, -1.6D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.672360   1 C  s                20     -1.141217   3 H  s         
-    30     -0.778370   6 C  s                52      0.763227  12 H  s         
-    37      0.717450   8 H  s                45     -0.711624  10 C  s         
-    24     -0.690005   5 H  s                22     -0.532958   4 H  s         
-    35      0.444798   7 H  s                31     -0.391355   6 C  px        
+    52     -0.857688  12 H  s                46      0.815203  10 C  px        
+    24     -0.717480   5 H  s                50      0.712752  11 H  s         
+    22      0.665660   4 H  s                39      0.646368   9 H  s         
+    37     -0.594817   8 H  s                20      0.547976   3 H  s         
+     8     -0.483256   1 C  py               31      0.453813   6 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 1.981715D-01
-              MO Center=  7.6D-01, -5.2D-02,  1.5D-01, r^2= 5.8D+00
+ Vector   20  Occ=0.000000D+00  E= 1.665486D-01
+              MO Center=  4.5D-01, -5.9D-01,  4.1D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.709270   6 C  s                45     -1.046923  10 C  s         
-    37     -1.017767   8 H  s                35     -0.943223   7 H  s         
-    50      0.732932  11 H  s                52      0.676283  12 H  s         
-    15     -0.649161   2 C  s                20     -0.565775   3 H  s         
-     9     -0.485077   1 C  pz               33      0.392950   6 C  pz        
+    35      1.057521   7 H  s                37     -0.838551   8 H  s         
+    32      0.675293   6 C  py               24      0.605504   5 H  s         
+     6      0.568054   1 C  s                45     -0.564384  10 C  s         
+     8      0.544196   1 C  py               22     -0.456226   4 H  s         
+    20     -0.435709   3 H  s                50      0.389743  11 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.057675D-01
-              MO Center= -9.5D-01,  1.0D-01, -1.5D-01, r^2= 5.1D+00
+ Vector   21  Occ=0.000000D+00  E= 1.836927D-01
+              MO Center= -6.0D-01,  3.4D-02, -2.8D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.337479  10 C  s                20     -1.206962   3 H  s         
-     9     -1.095793   1 C  pz               50     -0.834006  11 H  s         
-    22      0.794239   4 H  s                24      0.643549   5 H  s         
-    52     -0.624145  12 H  s                15     -0.546240   2 C  s         
-    18      0.449479   2 C  pz               39      0.416987   9 H  s         
+     6      1.690452   1 C  s                45     -1.557300  10 C  s         
+    24     -0.913743   5 H  s                20     -0.804006   3 H  s         
+    39      0.784757   9 H  s                52      0.740561  12 H  s         
+    50      0.702125  11 H  s                22     -0.683403   4 H  s         
+    37      0.310876   8 H  s                 7     -0.289268   1 C  px        
 
- Vector   25  Occ=0.000000D+00  E= 2.395984D-01
-              MO Center= -3.1D-01,  1.1D-03,  1.7D-01, r^2= 4.4D+00
+ Vector   22  Occ=0.000000D+00  E= 1.906018D-01
+              MO Center=  5.8D-01, -3.2D-01,  3.5D-02, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.447911   2 C  s                 7     -0.974961   1 C  px        
-     6     -0.934220   1 C  s                50      0.898554  11 H  s         
-    30     -0.801288   6 C  s                31      0.733163   6 C  px        
-    45     -0.734071  10 C  s                46      0.666240  10 C  px        
-    24      0.580666   5 H  s                32     -0.515916   6 C  py        
+    30      1.459044   6 C  s                37     -0.892303   8 H  s         
+    35     -0.881762   7 H  s                45     -0.840797  10 C  s         
+    39      0.751208   9 H  s                52      0.609341  12 H  s         
+    24      0.551305   5 H  s                20      0.508993   3 H  s         
+     6     -0.502322   1 C  s                22     -0.504376   4 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.431361D-01
-              MO Center=  1.9D-01, -8.9D-02,  2.6D-01, r^2= 5.8D+00
+ Vector   23  Occ=0.000000D+00  E= 2.000403D-01
+              MO Center= -4.4D-01, -2.5D-01,  8.9D-02, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.283079   2 C  s                37     -0.995952   8 H  s         
-    35      0.979376   7 H  s                 8     -0.928611   1 C  py        
-    22      0.790627   4 H  s                32      0.788755   6 C  py        
-     6     -0.724341   1 C  s                52      0.691267  12 H  s         
-    50     -0.663587  11 H  s                31      0.602436   6 C  px        
+    30      1.075498   6 C  s                20     -0.946720   3 H  s         
+    22      0.902145   4 H  s                 9     -0.895473   1 C  pz        
+    35     -0.685651   7 H  s                50      0.669057  11 H  s         
+    48     -0.544064  10 C  pz               37     -0.529648   8 H  s         
+    39     -0.499777   9 H  s                45     -0.490741  10 C  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.431370D-01
-              MO Center=  3.1D-01,  1.8D-01,  6.6D-02, r^2= 4.5D+00
+ Vector   24  Occ=0.000000D+00  E= 2.046782D-01
+              MO Center= -7.1D-01,  5.6D-01, -5.6D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.291032   2 C  px               46     -1.343105  10 C  px        
-    30     -1.333208   6 C  s                32     -1.174655   6 C  py        
-    15      1.046947   2 C  s                31      1.034835   6 C  px        
-    52      1.035852  12 H  s                50     -0.999811  11 H  s         
-     6      0.933305   1 C  s                 7      0.842622   1 C  px        
+    50     -1.113019  11 H  s                39      1.072284   9 H  s         
+    20     -0.873318   3 H  s                48      0.844846  10 C  pz        
+    22      0.835637   4 H  s                 9     -0.678817   1 C  pz        
+    47      0.597518  10 C  py                8     -0.393238   1 C  py        
+    30     -0.257394   6 C  s                35      0.218012   7 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 3.954463D-01
-              MO Center=  1.4D-01,  9.4D-01, -3.2D-02, r^2= 3.5D+00
+ Vector   25  Occ=0.000000D+00  E= 2.350221D-01
+              MO Center=  2.6D-01, -4.1D-02,  1.0D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.828296   2 C  py               45     -2.457810  10 C  s         
-    47      2.362382  10 C  py               15      1.608012   2 C  s         
-    31     -1.126464   6 C  px               37      0.728552   8 H  s         
-     7      0.711555   1 C  px               30      0.653254   6 C  s         
-    52     -0.472678  12 H  s                48     -0.461083  10 C  pz        
+    52     -1.092227  12 H  s                24      1.003186   5 H  s         
+    46      0.872941  10 C  px               37      0.768956   8 H  s         
+    35     -0.689982   7 H  s                 8      0.638726   1 C  py        
+    22     -0.603379   4 H  s                50      0.532599  11 H  s         
+     7     -0.469796   1 C  px               32     -0.468533   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.453286D-01
-              MO Center= -1.7D-01, -4.2D-01,  2.5D-02, r^2= 3.5D+00
+ Vector   26  Occ=0.000000D+00  E= 2.495667D-01
+              MO Center= -2.5D-01, -9.5D-03, -1.0D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8     -0.514587   1 C  py                7      0.479527   1 C  px        
-    31     -0.461459   6 C  px               47      0.433052  10 C  py        
-     3     -0.424472   1 C  px               43     -0.411191  10 C  py        
-    27      0.395084   6 C  px               21      0.367739   4 H  s         
-    32     -0.316774   6 C  py                4      0.300956   1 C  py        
+    15      2.846667   2 C  s                 6     -1.151161   1 C  s         
+    45     -1.028094  10 C  s                 7     -0.954466   1 C  px        
+    47      0.907432  10 C  py               30     -0.691024   6 C  s         
+    16     -0.604887   2 C  px                8     -0.561242   1 C  py        
+    48     -0.506799  10 C  pz               18     -0.340313   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.450491D-01
+              MO Center=  2.6D-01, -1.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.796873   2 C  py                7      1.298347   1 C  px        
+    16      1.265748   2 C  px               32     -1.148665   6 C  py        
+     6      1.118549   1 C  s                37      1.122750   8 H  s         
+    47      1.113728  10 C  py               45     -1.105080  10 C  s         
+    35     -1.079789   7 H  s                18     -0.798534   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.346597D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.865538   6 C  s                16     -2.590344   2 C  px        
+    31     -2.395361   6 C  px               15     -2.320771   2 C  s         
+    17      1.197753   2 C  py               18     -1.196971   2 C  pz        
+    32      1.191271   6 C  py               33     -1.075720   6 C  pz        
+     8     -0.855492   1 C  py               46      0.811406  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.492110D-01
+              MO Center= -3.7D-01,  7.6D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.607032  10 C  px                8      0.561754   1 C  py        
+    42      0.462520  10 C  px                4     -0.440592   1 C  py        
+     9     -0.376903   1 C  pz               23      0.370894   5 H  s         
+    51      0.354207  12 H  s                27     -0.315087   6 C  px        
+    47     -0.275212  10 C  py                5      0.272988   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.910181D-01
+              MO Center= -1.9D-01, -3.6D-01,  1.0D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.996096   1 C  px                3     -0.645046   1 C  px        
+    32     -0.613420   6 C  py               47      0.494061  10 C  py        
+    16      0.461387   2 C  px               46     -0.447322  10 C  px        
+    31     -0.404938   6 C  px               48     -0.375837  10 C  pz        
+    43     -0.329255  10 C  py               34     -0.312230   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.004888D-01
+              MO Center=  3.0D-01, -1.6D-01,  6.9D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.674126  10 C  py               29     -0.577526   6 C  pz        
+     9      0.558680   1 C  pz               33      0.482491   6 C  pz        
+    14     -0.409105   2 C  pz               16     -0.402547   2 C  px        
+    43     -0.385560  10 C  py                7     -0.320548   1 C  px        
+    17      0.281535   2 C  py               13     -0.277134   2 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.116360D-01
+              MO Center=  1.1D-01,  2.0D-01, -5.5D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.759179  10 C  py               16     -0.733375   2 C  px        
+    15      0.681908   2 C  s                48     -0.681134  10 C  pz        
+     8     -0.606161   1 C  py                7     -0.545266   1 C  px        
+    43     -0.507708  10 C  py               18     -0.456071   2 C  pz        
+    44      0.455962  10 C  pz               30      0.445112   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.674709D-01
+              MO Center= -3.9D-01,  9.7D-02, -1.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.878641  10 C  pz                9      0.870618   1 C  pz        
+     8      0.552720   1 C  py               44      0.530018  10 C  pz        
+     5     -0.509216   1 C  pz               47     -0.493873  10 C  py        
+    38     -0.342973   9 H  s                19      0.340998   3 H  s         
+     4     -0.336215   1 C  py               21     -0.305120   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.114617D-01
+              MO Center=  7.0D-01, -3.8D-01,  3.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.816225   6 C  pz               29     -0.718152   6 C  pz        
+    32      0.493206   6 C  py               28     -0.437784   6 C  py        
+    17     -0.365221   2 C  py               14      0.362709   2 C  pz        
+    18     -0.354885   2 C  pz               16      0.307666   2 C  px        
+    48     -0.281456  10 C  pz                9     -0.261360   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.403092D-01
+              MO Center=  1.3D-01, -2.0D-01,  1.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.036101   2 C  py               47      0.785827  10 C  py        
+    13     -0.646476   2 C  py                7      0.630618   1 C  px        
+    16      0.567231   2 C  px               48     -0.497237  10 C  pz        
+     8      0.459297   1 C  py               34      0.449048   7 H  s         
+    18     -0.438771   2 C  pz               23      0.378956   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.506365D-01
+              MO Center=  1.1D+00, -6.1D-01,  5.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.667342   8 H  s                31      0.647978   6 C  px        
+     7      0.574560   1 C  px               34     -0.530220   7 H  s         
+    12     -0.520672   2 C  px               30      0.485068   6 C  s         
+    27     -0.462140   6 C  px               46      0.349235  10 C  px        
+    16      0.341231   2 C  px               33      0.301526   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.971268D-01
+              MO Center= -6.9D-02,  3.4D-03,  2.2D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.480238   2 C  px               18      1.401894   2 C  pz        
+    30     -1.252825   6 C  s                 9     -1.021680   1 C  pz        
+    46     -0.884781  10 C  px                6      0.741631   1 C  s         
+    45      0.719048  10 C  s                48     -0.687396  10 C  pz        
+    24      0.536294   5 H  s                52      0.523131  12 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.342747D-01
+              MO Center= -1.4D-01, -5.3D-03, -1.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.092033   1 C  py               16      1.086407   2 C  px        
+    48      0.991225  10 C  pz               17     -0.978521   2 C  py        
+    46     -0.837387  10 C  px                9      0.828092   1 C  pz        
+    30     -0.746684   6 C  s                18     -0.714959   2 C  pz        
+    47      0.714973  10 C  py               50     -0.696295  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.733356D-01
+              MO Center= -5.6D-01,  1.7D-01, -3.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.959236   2 C  px               30     -0.780876   6 C  s         
+    18      0.554744   2 C  pz               38      0.499679   9 H  s         
+    19      0.494433   3 H  s                21      0.482858   4 H  s         
+    49      0.480925  11 H  s                 8      0.477913   1 C  py        
+    46     -0.476324  10 C  px               17     -0.471286   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.942401D-01
+              MO Center=  1.4D-01, -1.2D-01,  1.6D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.313661  10 C  px               17     -1.046584   2 C  py        
+     8      0.896270   1 C  py               16     -0.790780   2 C  px        
+    52     -0.786918  12 H  s                24      0.768765   5 H  s         
+     9     -0.751913   1 C  pz                6     -0.719269   1 C  s         
+    35      0.715561   7 H  s                37     -0.705466   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042446D+00
+              MO Center= -6.2D-01,  1.9D-01, -4.0D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.730059   3 H  s                18      0.691850   2 C  pz        
+    39      0.648073   9 H  s                50     -0.623876  11 H  s         
+    19     -0.583315   3 H  s                38     -0.573743   9 H  s         
+    49      0.528024  11 H  s                21      0.511355   4 H  s         
+    22     -0.505078   4 H  s                33     -0.403522   6 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.052868D+00
+              MO Center=  7.9D-01, -5.1D-01,  4.7D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.432071   6 C  py               35      1.285675   7 H  s         
+    37     -1.229756   8 H  s                31      0.858883   6 C  px        
+    46     -0.775359  10 C  px               28     -0.715160   6 C  py        
+    22      0.641266   4 H  s                 8     -0.585545   1 C  py        
+    33     -0.577172   6 C  pz               52      0.525067  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.078013D+00
+              MO Center= -8.9D-01,  2.8D-01, -6.7D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.025460   3 H  s                39     -1.028834   9 H  s         
+    50      0.874757  11 H  s                22     -0.855677   4 H  s         
+    38      0.646882   9 H  s                19     -0.625809   3 H  s         
+     9      0.579943   1 C  pz               48     -0.537361  10 C  pz        
+    49     -0.511003  11 H  s                21      0.501760   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.088211D+00
+              MO Center= -1.9D-01, -2.3D-01,  1.5D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.831782   5 H  s                51     -0.688713  12 H  s         
+    24     -0.650549   5 H  s                32     -0.616225   6 C  py        
+    31     -0.489302   6 C  px               52      0.477548  12 H  s         
+    17     -0.472677   2 C  py               46      0.457023  10 C  px        
+     7     -0.418116   1 C  px               16     -0.418623   2 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.111357D+00
+              MO Center=  4.1D-01, -8.3D-02,  1.1D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.936656  12 H  s                24      0.906793   5 H  s         
+    51     -0.806364  12 H  s                23     -0.687780   5 H  s         
+    31      0.688716   6 C  px               37     -0.672455   8 H  s         
+    35     -0.609940   7 H  s                27     -0.421144   6 C  px        
+    30      0.390782   6 C  s                 6     -0.383841   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.147642D+00
+              MO Center= -6.6D-01,  3.6D-01, -3.9D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.868251  12 H  s                47      0.802944  10 C  py        
+     8      0.793011   1 C  py               24      0.739303   5 H  s         
+    46      0.624328  10 C  px               45      0.589141  10 C  s         
+     6     -0.536827   1 C  s                50     -0.531478  11 H  s         
+    21     -0.506346   4 H  s                49      0.504406  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167710D+00
+              MO Center=  1.9D-01, -1.8D-01,  1.7D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.737270   2 C  px               30     -1.660451   6 C  s         
+    31      1.381589   6 C  px               17     -1.362177   2 C  py        
+    18      1.292734   2 C  pz               15      0.715306   2 C  s         
+    35     -0.706097   7 H  s                37     -0.702655   8 H  s         
+     6      0.692798   1 C  s                45      0.692210  10 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.424578D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.296024   6 C  s                26     -1.250551   6 C  s         
+    11     -0.929813   2 C  s                15      0.902404   2 C  s         
+    16     -0.813322   2 C  px               37     -0.618990   8 H  s         
+    35     -0.592749   7 H  s                41     -0.544112  10 C  s         
+     2     -0.539011   1 C  s                45      0.533521  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.508899D+00
+              MO Center=  6.3D-01, -4.2D-01,  3.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.079546   2 C  py               32     -2.218288   6 C  py        
+    16      2.196750   2 C  px               45     -1.456631  10 C  s         
+    31     -1.384580   6 C  px                6      1.328526   1 C  s         
+    18     -1.333953   2 C  pz               33      0.989256   6 C  pz        
+     7      0.849761   1 C  px               35     -0.776600   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742858D+00
+              MO Center=  4.6D-01, -2.5D-01,  1.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.711528   6 C  s                 6     -1.990416   1 C  s         
+    45     -1.838063  10 C  s                15     -1.778085   2 C  s         
+    16     -1.765487   2 C  px               26     -1.306313   6 C  s         
+    41      0.968117  10 C  s                 2      0.925158   1 C  s         
+    31     -0.883576   6 C  px               11      0.713072   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.910321D+00
+              MO Center=  5.0D-02, -6.5D-02,  2.6D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.938390   2 C  s                45     -2.773829  10 C  s         
+     6     -2.587763   1 C  s                30     -2.181067   6 C  s         
+    11     -1.626880   2 C  s                41      0.982648  10 C  s         
+     2      0.919075   1 C  s                 7     -0.595814   1 C  px        
+    31      0.562736   6 C  px               52      0.496133  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034158D+00
+              MO Center= -5.5D-01,  1.3D-01, -2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.119284   1 C  s                45     -3.935488  10 C  s         
+    17      2.166171   2 C  py               16      1.607222   2 C  px        
+     2     -1.523866   1 C  s                41      1.462301  10 C  s         
+    18     -0.939272   2 C  pz               32     -0.859118   6 C  py        
+     7      0.758480   1 C  px               47      0.698394  10 C  py        
 
 
  center of mass
  --------------
- x =  -0.00853772 y =   0.06499227 z =   0.09911383
+ x =   0.16051952 y =  -0.23389829 z =   0.09578749
 
  moments of inertia (a.u.)
  ------------------
-         196.728111247814         -10.633374664869           7.111234953817
-         -10.633374664869         212.644726856617          18.591232203680
-           7.111234953817          18.591232203680         382.356791921425
+         214.723130615254         -22.128881112651         -23.272234150462
+         -22.128881112651         251.463367395580          78.536343704794
+         -23.272234150462          78.536343704794         341.847245066096
 
      Multipole analysis of the density
      ---------------------------------
@@ -96500,19 +167896,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.255806      0.277905      0.277905     -0.811617
-     1   0 1 0     -0.230167     -0.776438     -0.776438      1.322709
-     1   0 0 1     -0.038989     -1.399902     -1.399902      2.760815
+     1   1 0 0     -0.156354     -2.079309     -2.079309      4.002264
+     1   0 1 0      0.055127      3.508603      3.508603     -6.962080
+     1   0 0 1     -0.122811     -1.198698     -1.198698      2.274586
 
-     2   2 0 0    -19.299359    -74.240567    -74.240567    129.181774
-     2   1 1 0      0.749002     -3.641067     -3.641067      8.031137
-     2   1 0 1      0.205385      2.319027      2.319027     -4.432669
-     2   0 2 0    -20.407735    -68.736283    -68.736283    117.064830
-     2   0 1 1     -0.686408      5.586382      5.586382    -11.859171
-     2   0 0 2    -21.110481    -16.897229    -16.897229     12.683978
+     2   2 0 0    -19.090433    -71.255015    -71.255015    123.419598
+     2   1 1 0      0.247408     -6.810708     -6.810708     13.868825
+     2   1 0 1      0.139600     -7.053343     -7.053343     14.246286
+     2   0 2 0    -19.361924    -60.829657    -60.829657    102.297390
+     2   0 1 1     -0.788630     24.642323     24.642323    -50.073275
+     2   0 0 2    -20.450716    -31.832493    -31.832493     43.214270
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -96533,28 +167990,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.437920  -1.304242   0.293280    0.001559  -0.003913  -0.003486
-   2 C       0.021840   0.215962   0.265368    0.012571  -0.020273  -0.008723
-   3 H      -2.990321  -1.924926  -1.616501   -0.003506  -0.002394  -0.003079
-   4 H      -3.935664  -0.100311   1.033496    0.004103   0.001109  -0.001376
-   5 H      -2.260991  -3.006468   1.462080   -0.000283  -0.003067  -0.001246
-   6 C       2.372321  -1.281837   0.117294    0.004834  -0.005851   0.023735
-   7 H       2.389192  -3.128814   1.101466    0.003914  -0.005877   0.022617
-   8 H       4.117198  -0.205088   0.301944    0.002770   0.000419  -0.000853
-   9 H       1.121683  -0.179853  -2.037969   -0.043656   0.056801  -0.009832
-  10 C       0.100759   2.758250  -0.209936    0.006510  -0.006257  -0.026045
-  11 H      -1.550412   3.898549   0.063452    0.006092  -0.006302   0.008525
-  12 H       1.955700   3.640821  -0.343193    0.005092  -0.004396  -0.000238
+   1 C      -2.255992  -1.553126   0.368490   -0.000102   0.000452   0.000372
+   2 C       0.311947  -0.297856   0.233149   -0.000824   0.000121   0.001116
+   3 H      -2.875393  -2.032373  -1.552380    0.001418   0.001050   0.000402
+   4 H      -3.677269  -0.266016   1.160367   -0.000729  -0.000038  -0.000872
+   5 H      -2.210268  -3.282249   1.497737   -0.000120   0.000249  -0.000387
+   6 C       2.413809  -1.315713   1.186504   -0.000758   0.000135   0.001002
+   7 H       2.441284  -3.124328   2.158941    0.001995  -0.001346  -0.000538
+   8 H       4.226308  -0.383601   0.947230   -0.000500   0.000106  -0.001357
+   9 H      -0.079976   1.733978  -3.256430    0.000401  -0.000819   0.000876
+  10 C       0.364357   2.142617  -1.271146   -0.000315  -0.000344   0.000581
+  11 H      -1.049444   3.497249  -0.591161    0.000534   0.000638  -0.001283
+  12 H       2.222299   3.039730  -1.191703   -0.000998  -0.000203   0.000088
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     5
- neb: final energy  -156.23264485222927     
+ neb: final energy  -156.37265320288583     
  neb: running bead                     6
 
                                  NWChem DFT Module
@@ -96564,6 +168021,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -96580,9 +168047,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -96611,7 +168078,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -96623,314 +168090,571 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    688.5
-   Time prior to 1st pass:    688.5
+   Time after variat. SCF:    112.8
+   Time prior to 1st pass:    112.8
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214733
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.941D+05 #integrals = 8.820D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1145156
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2302801664 -2.76D+02  9.14D-07  6.99D-10   689.1
- d= 0,ls=0.0,diis     2   -156.2302801663  8.01D-12  4.61D-07  7.69D-10   689.4
- d= 0,ls=0.0,diis     3   -156.2302801665 -1.06D-10  3.72D-08  2.71D-12   689.7
- d= 0,ls=0.0,diis     4   -156.2302801665  5.68D-14  1.07D-08  2.93D-13   690.0
- d= 0,ls=0.0,diis     5   -156.2302801665 -5.68D-14  5.11D-09  1.39D-14   690.3
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2302801665 -6.82D-13  1.44D-09  5.80D-15   690.6
- d= 0,ls=0.0,diis     7   -156.2302801665  2.84D-13  4.46D-10  1.10D-16   690.9
+ d= 0,ls=0.0,diis     1   -156.3728457757 -2.76D+02  3.86D-06  9.22D-09   112.8
+ d= 0,ls=0.0,diis     2   -156.3728457731  2.60D-09  2.40D-06  2.86D-08   112.9
 
 
-         Total DFT energy =     -156.230280166455
-      One electron energy =     -446.050595680645
-           Coulomb energy =      194.175204008218
-    Exchange-Corr. energy =      -24.524324565586
- Nuclear repulsion energy =      120.169436071558
+         Total DFT energy =     -156.372845773122
+      One electron energy =     -444.631393089897
+           Coulomb energy =      193.581519002801
+    Exchange-Corr. energy =      -24.590141509100
+ Nuclear repulsion energy =      119.267169823075
 
- Numeric. integr. density =       31.999977628513
+ Numeric. integr. density =       31.999993547044
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009166D+01
-              MO Center=  1.3D+00, -6.8D-01,  2.1D-01, r^2= 2.9D-02
+ Vector    1  Occ=2.000000D+00  E=-1.013014D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.2D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985557   6 C  s         
+    10      0.985532   2 C  s                11      0.109955   2 C  s         
+    15     -0.094808   2 C  s                30      0.032903   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.429112D-01
-              MO Center=  1.1D-01,  9.2D-02, -5.2D-02, r^2= 1.5D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011292D+01
+              MO Center= -9.5D-01, -4.8D-01,  3.9D-02, r^2= 9.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.451895   2 C  s                45      0.186464  10 C  s         
-    10     -0.173622   2 C  s                 6      0.167554   1 C  s         
-    11      0.163779   2 C  s         
+     1      0.894893   1 C  s                40     -0.415134  10 C  s         
+     2      0.103109   1 C  s                 6     -0.089269   1 C  s         
+    41     -0.049427  10 C  s                45      0.046908  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.031493D-01
-              MO Center= -8.4D-01, -4.1D-01,  9.9D-02, r^2= 2.2D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011225D+01
+              MO Center= -5.2D-02,  7.9D-01, -5.2D-01, r^2= 9.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.574484   1 C  s                45     -0.201168  10 C  s         
-     1     -0.188798   1 C  s                 2      0.179044   1 C  s         
+    40      0.894370  10 C  s                 1      0.414050   1 C  s         
+    41      0.101064  10 C  s                45     -0.081908  10 C  s         
+     2      0.045203   1 C  s                 6     -0.032775   1 C  s         
+    10      0.025673   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.661293D-01
-              MO Center=  5.6D-01,  1.9D-01,  8.7D-02, r^2= 2.4D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010187D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.413159   6 C  s                45     -0.401686  10 C  s         
-    13     -0.175320   2 C  py               26      0.162468   6 C  s         
-    25     -0.158407   6 C  s         
+    25      0.985074   6 C  s                26      0.106412   6 C  s         
+    30     -0.080813   6 C  s                15      0.025099   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.313699D-01
-              MO Center=  3.2D-01,  4.0D-01,  3.7D-02, r^2= 3.6D+00
+ Vector    5  Occ=2.000000D+00  E=-8.030085D-01
+              MO Center=  1.1D-01, -1.3D-01,  5.8D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.457104   2 C  s                45     -0.332363  10 C  s         
-    30     -0.299748   6 C  s                43     -0.183980  10 C  py        
-     6     -0.162314   1 C  s         
+    15      0.333232   2 C  s                 6      0.241078   1 C  s         
+    45      0.238920  10 C  s                30      0.197984   6 C  s         
+    11      0.171575   2 C  s                10     -0.161960   2 C  s         
+    26      0.112978   6 C  s                25     -0.102326   6 C  s         
+     1     -0.099854   1 C  s                40     -0.100090  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.760903D-01
-              MO Center= -2.0D-01, -2.4D-02, -2.0D-02, r^2= 3.0D+00
+ Vector    6  Occ=2.000000D+00  E=-6.902207D-01
+              MO Center= -5.0D-01,  4.0D-02, -1.8D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.188134   1 C  px               15      0.172285   2 C  s         
+     6      0.483509   1 C  s                45     -0.438105  10 C  s         
+     1     -0.158491   1 C  s                 2      0.149901   1 C  s         
+    40      0.143460  10 C  s                41     -0.135337  10 C  s         
+    13     -0.102923   2 C  py               23      0.096352   5 H  s         
+    12     -0.090369   2 C  px               19      0.089796   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.489883D-01
-              MO Center=  5.7D-02, -5.8D-02,  1.6D-01, r^2= 3.6D+00
+ Vector    7  Occ=2.000000D+00  E=-6.787250D-01
+              MO Center=  4.5D-01, -1.8D-01,  1.5D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.221021   1 C  py               27      0.199033   6 C  px        
-    30      0.188404   6 C  s                42     -0.167350  10 C  px        
-     8      0.156507   1 C  py               12     -0.151547   2 C  px        
+    30      0.416146   6 C  s                45     -0.327729  10 C  s         
+     6     -0.252492   1 C  s                26      0.172671   6 C  s         
+    25     -0.163744   6 C  s                12      0.156332   2 C  px        
+    40      0.106969  10 C  s                41     -0.102631  10 C  s         
+    34      0.095204   7 H  s                36      0.093939   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.313002D-01
-              MO Center= -5.3D-01, -3.8D-01,  6.5D-02, r^2= 2.9D+00
+ Vector    8  Occ=2.000000D+00  E=-5.208283D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.258065   1 C  pz                9      0.204563   1 C  pz        
-    28      0.180530   6 C  py               19     -0.154896   3 H  s         
+    15      0.463658   2 C  s                30     -0.283022   6 C  s         
+     6     -0.188636   1 C  s                45     -0.183934  10 C  s         
+    27     -0.178286   6 C  px                3      0.140561   1 C  px        
+    43     -0.139743  10 C  py               11      0.138732   2 C  s         
+    10     -0.134456   2 C  s                34     -0.127995   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.844337D-01
-              MO Center= -2.9D-01, -4.3D-01,  1.2D-01, r^2= 3.2D+00
+ Vector    9  Occ=2.000000D+00  E=-4.513263D-01
+              MO Center=  4.4D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.196262   1 C  pz               23      0.174720   5 H  s         
-    28     -0.174883   6 C  py               27      0.172583   6 C  px        
-    24      0.171120   5 H  s                 9      0.159566   1 C  pz        
-    12     -0.159910   2 C  px               43     -0.157500  10 C  py        
+    28      0.220243   6 C  py                3     -0.175259   1 C  px        
+    13      0.156222   2 C  py               34     -0.149417   7 H  s         
+    32      0.142236   6 C  py               36      0.136758   8 H  s         
+    27      0.129874   6 C  px               12      0.127319   2 C  px        
+    42      0.127199  10 C  px               35     -0.120273   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.760269D-01
-              MO Center=  1.3D-01,  5.7D-02,  1.6D-01, r^2= 4.1D+00
+ Vector   10  Occ=2.000000D+00  E=-4.439691D-01
+              MO Center=  1.4D-01, -2.0D-01,  1.2D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.225698  10 C  px               28     -0.204381   6 C  py        
-     4      0.193187   1 C  py               46      0.168957  10 C  px        
-     8      0.153423   1 C  py               32     -0.152859   6 C  py        
-    36     -0.152891   8 H  s         
+     4      0.198154   1 C  py               27      0.191967   6 C  px        
+    12     -0.182614   2 C  px               42     -0.180683  10 C  px        
+    23     -0.155647   5 H  s                51     -0.145171  12 H  s         
+     8      0.142005   1 C  py               46     -0.132841  10 C  px        
+    30      0.124234   6 C  s                43     -0.121859  10 C  py        
 
- Vector   14  Occ=2.000000D+00  E=-3.596555D-01
-              MO Center= -4.2D-02,  2.7D-01,  5.1D-02, r^2= 3.4D+00
+ Vector   11  Occ=2.000000D+00  E=-4.299674D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.1D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.229042   2 C  px                3      0.222437   1 C  px        
-    42      0.204490  10 C  px                7      0.177260   1 C  px        
-    27      0.174203   6 C  px               52      0.165423  12 H  s         
-    46      0.162032  10 C  px               51      0.151293  12 H  s         
+     5      0.210166   1 C  pz               44      0.209120  10 C  pz        
+     9      0.154312   1 C  pz               48      0.154598  10 C  pz        
+    38     -0.142097   9 H  s                19     -0.140985   3 H  s         
+    14      0.133860   2 C  pz               21      0.133728   4 H  s         
+     4      0.131317   1 C  py               20     -0.130618   3 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.390031D-01
-              MO Center= -8.1D-03,  1.4D-01, -7.0D-02, r^2= 2.8D+00
+ Vector   12  Occ=2.000000D+00  E=-3.840158D-01
+              MO Center= -7.2D-01,  2.4D-01, -4.1D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.256253   2 C  py               43     -0.201355  10 C  py        
-    17      0.192147   2 C  py               39     -0.191922   9 H  s         
-    44      0.172256  10 C  pz               29      0.150312   6 C  pz        
+     5      0.240966   1 C  pz               44     -0.232850  10 C  pz        
+     9      0.192763   1 C  pz               48     -0.185590  10 C  pz        
+    38      0.171785   9 H  s                19     -0.166819   3 H  s         
+    39      0.156490   9 H  s                21      0.154907   4 H  s         
+    20     -0.151284   3 H  s                43     -0.151153  10 C  py        
 
- Vector   16  Occ=2.000000D+00  E=-1.750262D-01
-              MO Center=  6.4D-01,  2.3D-01, -1.2D-01, r^2= 2.6D+00
+ Vector   13  Occ=2.000000D+00  E=-3.692856D-01
+              MO Center=  6.5D-02, -5.1D-02,  4.2D-02, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.418789   6 C  pz               48     -0.398008  10 C  pz        
-    29      0.326288   6 C  pz               44     -0.309333  10 C  pz        
-    18      0.212901   2 C  pz               45      0.172744  10 C  s         
-    39      0.170090   9 H  s                14      0.154935   2 C  pz        
+    42      0.249734  10 C  px               46      0.196651  10 C  px        
+     4      0.195639   1 C  py               51      0.176228  12 H  s         
+    23     -0.170234   5 H  s                52      0.165973  12 H  s         
+    24     -0.161070   5 H  s                28     -0.155454   6 C  py        
+     8      0.153885   1 C  py                5     -0.124002   1 C  pz        
 
- Vector   17  Occ=0.000000D+00  E= 1.779400D-02
-              MO Center=  4.5D-01,  1.8D-01, -1.4D-01, r^2= 3.0D+00
+ Vector   14  Occ=2.000000D+00  E=-3.654045D-01
+              MO Center= -9.7D-02, -3.4D-02, -1.7D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.544130  10 C  s                33     -0.519457   6 C  pz        
-    18      0.478125   2 C  pz               48     -0.436278  10 C  pz        
-    30      0.315719   6 C  s                39     -0.316675   9 H  s         
-    29     -0.293555   6 C  pz               14      0.277790   2 C  pz        
-    44     -0.247955  10 C  pz               50     -0.234266  11 H  s         
+    12      0.229962   2 C  px               27     -0.209498   6 C  px        
+     3     -0.204294   1 C  px               42     -0.176450  10 C  px        
+     7     -0.157377   1 C  px               46     -0.151327  10 C  px        
+    16      0.144532   2 C  px               50      0.119131  11 H  s         
+    31     -0.115553   6 C  px               22      0.114795   4 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 3.761346D-02
-              MO Center=  8.8D-02,  1.7D-01, -7.2D-01, r^2= 2.6D+00
+ Vector   15  Occ=2.000000D+00  E=-3.340075D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.198339   9 H  s                18      0.619864   2 C  pz        
-    20      0.502131   3 H  s                45     -0.425027  10 C  s         
-     6     -0.337086   1 C  s                15     -0.331038   2 C  s         
-    14      0.285312   2 C  pz               48      0.278019  10 C  pz        
-    38      0.208936   9 H  s                 9      0.190636   1 C  pz        
+    13      0.227291   2 C  py               43     -0.215884  10 C  py        
+     3     -0.202142   1 C  px               47     -0.168576  10 C  py        
+    12      0.156868   2 C  px               17      0.156439   2 C  py        
+     7     -0.155012   1 C  px                4     -0.153707   1 C  py        
+    37     -0.154370   8 H  s                35      0.153451   7 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.280189D-01
-              MO Center= -3.2D-01, -1.2D-01,  2.8D-01, r^2= 6.0D+00
+ Vector   16  Occ=2.000000D+00  E=-2.414817D-01
+              MO Center=  5.9D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.361587   1 C  s                22     -0.848713   4 H  s         
-    24     -0.851244   5 H  s                37     -0.658343   8 H  s         
-    52     -0.647610  12 H  s                30      0.603347   6 C  s         
-    45      0.539634  10 C  s                47      0.534819  10 C  py        
-    35     -0.487273   7 H  s                50     -0.483817  11 H  s         
+    33      0.330197   6 C  pz               29      0.304153   6 C  pz        
+    18      0.269467   2 C  pz               14      0.262644   2 C  pz        
+    32      0.180022   6 C  py               28      0.167214   6 C  py        
+    13      0.156152   2 C  py               17      0.153104   2 C  py        
+    39      0.128469   9 H  s                20      0.127803   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.602169D-01
-              MO Center= -6.1D-01,  5.6D-01,  1.5D-01, r^2= 5.1D+00
+ Vector   17  Occ=0.000000D+00  E= 3.527879D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.075885  11 H  s                46      0.852578  10 C  px        
-    22      0.802182   4 H  s                52     -0.786588  12 H  s         
-    24     -0.735846   5 H  s                 7      0.694532   1 C  px        
-     6      0.543887   1 C  s                 8     -0.470960   1 C  py        
-    15     -0.393255   2 C  s                37     -0.297939   8 H  s         
+    33     -0.554445   6 C  pz               18      0.520053   2 C  pz        
+    14      0.319930   2 C  pz               17      0.312685   2 C  py        
+    32     -0.306043   6 C  py               29     -0.295652   6 C  pz        
+    39      0.291829   9 H  s                20      0.286311   3 H  s         
+    22     -0.237497   4 H  s                50     -0.225416  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.640872D-01
-              MO Center= -1.7D-01, -6.1D-01,  3.9D-01, r^2= 5.1D+00
+ Vector   18  Occ=0.000000D+00  E= 1.200341D-01
+              MO Center= -2.0D-01,  4.4D-02, -1.2D-01, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.920426   7 H  s                 8      0.900684   1 C  py        
-    24      0.888043   5 H  s                22     -0.834503   4 H  s         
-    37     -0.758249   8 H  s                32      0.681144   6 C  py        
-     6      0.495793   1 C  s                15     -0.355541   2 C  s         
-    45     -0.356226  10 C  s                50      0.330734  11 H  s         
+     6      1.250244   1 C  s                45      1.228392  10 C  s         
+    52     -0.695010  12 H  s                24     -0.672526   5 H  s         
+    30      0.657227   6 C  s                22     -0.646963   4 H  s         
+    50     -0.634411  11 H  s                20     -0.626975   3 H  s         
+    39     -0.612265   9 H  s                37     -0.545057   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.763447D-01
-              MO Center= -3.3D-01, -1.4D-01, -1.6D-01, r^2= 6.3D+00
+ Vector   19  Occ=0.000000D+00  E= 1.583491D-01
+              MO Center= -1.2D-01,  2.3D-01, -1.7D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.669180   1 C  s                20     -1.142405   3 H  s         
-    37      0.779976   8 H  s                45     -0.763485  10 C  s         
-    30     -0.721001   6 C  s                52      0.716295  12 H  s         
-    22     -0.670079   4 H  s                24     -0.549057   5 H  s         
-    31     -0.440644   6 C  px               50      0.434721  11 H  s         
+    52     -0.848748  12 H  s                46      0.815420  10 C  px        
+    24     -0.721553   5 H  s                50      0.705834  11 H  s         
+    22      0.657679   4 H  s                39      0.656360   9 H  s         
+    37     -0.584131   8 H  s                20      0.566789   3 H  s         
+     8     -0.487385   1 C  py               31      0.450423   6 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 1.986415D-01
-              MO Center=  3.6D-01,  7.4D-01,  4.9D-02, r^2= 5.8D+00
+ Vector   20  Occ=0.000000D+00  E= 1.664160D-01
+              MO Center=  4.7D-01, -5.8D-01,  4.0D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.725070  10 C  s                30     -1.074063   6 C  s         
-    52     -1.023917  12 H  s                50     -0.955587  11 H  s         
-    35      0.741090   7 H  s                37      0.693898   8 H  s         
-    15     -0.617887   2 C  s                20     -0.532083   3 H  s         
-     9     -0.486938   1 C  pz               17     -0.414512   2 C  py        
+    35      1.047270   7 H  s                37     -0.853442   8 H  s         
+    32      0.672991   6 C  py               24      0.600576   5 H  s         
+     6      0.563512   1 C  s                45     -0.561772  10 C  s         
+     8      0.542068   1 C  py               22     -0.446993   4 H  s         
+    20     -0.433634   3 H  s                50      0.375897  11 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.055300D-01
-              MO Center= -4.3D-01, -8.7D-01, -1.7D-02, r^2= 5.0D+00
+ Vector   21  Occ=0.000000D+00  E= 1.836570D-01
+              MO Center= -6.0D-01,  5.9D-02, -2.8D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.318105   6 C  s                20     -1.220822   3 H  s         
-     9     -1.119328   1 C  pz               35     -0.820063   7 H  s         
-    24      0.803608   5 H  s                22      0.641638   4 H  s         
-    37     -0.605050   8 H  s                15     -0.574665   2 C  s         
-    39      0.431318   9 H  s                18      0.418288   2 C  pz        
+     6      1.686152   1 C  s                45     -1.570089  10 C  s         
+    24     -0.901709   5 H  s                20     -0.790021   3 H  s         
+    39      0.782016   9 H  s                52      0.750801  12 H  s         
+    50      0.709319  11 H  s                22     -0.702763   4 H  s         
+    37      0.299133   8 H  s                 7     -0.295225   1 C  px        
 
- Vector   25  Occ=0.000000D+00  E= 2.391055D-01
-              MO Center= -2.2D-01, -2.1D-01,  2.0D-01, r^2= 4.3D+00
+ Vector   22  Occ=0.000000D+00  E= 1.915859D-01
+              MO Center=  6.3D-01, -3.7D-01,  9.6D-02, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.501579   2 C  s                 6     -0.966930   1 C  s         
-    35      0.865851   7 H  s                47      0.851631  10 C  py        
-    45     -0.802886  10 C  s                 8     -0.798761   1 C  py        
-    30     -0.743014   6 C  s                 7     -0.648212   1 C  px        
-    31      0.601879   6 C  px               22      0.552925   4 H  s         
+    30      1.513584   6 C  s                35     -0.916398   7 H  s         
+    37     -0.907566   8 H  s                45     -0.829693  10 C  s         
+    39      0.700900   9 H  s                52      0.624114  12 H  s         
+    24      0.577966   5 H  s                 6     -0.543275   1 C  s         
+    20      0.492869   3 H  s                22     -0.471088   4 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.437012D-01
-              MO Center=  2.0D-02,  3.1D-01,  2.0D-01, r^2= 5.9D+00
+ Vector   23  Occ=0.000000D+00  E= 1.993835D-01
+              MO Center= -4.4D-01, -1.3D-01,  3.4D-02, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.171868   2 C  s                46      1.024004  10 C  px        
-    50      1.008110  11 H  s                52     -1.006211  12 H  s         
-     7     -0.851846   1 C  px               24      0.781838   5 H  s         
-    37      0.712771   8 H  s                35     -0.700515   7 H  s         
-     6     -0.663308   1 C  s                32     -0.655876   6 C  py        
+    30      1.021619   6 C  s                20     -0.914126   3 H  s         
+    22      0.887135   4 H  s                 9     -0.870750   1 C  pz        
+    50      0.741198  11 H  s                35     -0.648054   7 H  s         
+    48     -0.607177  10 C  pz               39     -0.580977   9 H  s         
+    37     -0.512379   8 H  s                45     -0.473350  10 C  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.435496D-01
-              MO Center=  3.0D-01,  2.2D-01,  6.2D-02, r^2= 4.5D+00
+ Vector   24  Occ=0.000000D+00  E= 2.045176D-01
+              MO Center= -7.8D-01,  5.1D-01, -5.4D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.722035   2 C  py               16      1.514257   2 C  px        
-    47      1.469099  10 C  py               32     -1.424015   6 C  py        
-    45     -1.335169  10 C  s                 7      1.133265   1 C  px        
-    15      1.082768   2 C  s                37      1.021366   8 H  s         
-    35     -0.994071   7 H  s                 6      0.929625   1 C  s         
+    50     -1.083375  11 H  s                39      1.053423   9 H  s         
+    20     -0.913236   3 H  s                22      0.882846   4 H  s         
+    48      0.831454  10 C  pz                9     -0.717095   1 C  pz        
+    47      0.569760  10 C  py                8     -0.417904   1 C  py        
+    44      0.213534  10 C  pz               46     -0.201745  10 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 3.949951D-01
-              MO Center=  8.5D-01, -3.2D-01,  1.6D-01, r^2= 3.6D+00
+ Vector   25  Occ=0.000000D+00  E= 2.351756D-01
+              MO Center=  2.6D-01, -6.4D-02,  1.0D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.415028   6 C  s                16      2.252188   2 C  px        
-    31      2.190203   6 C  px               17     -1.737671   2 C  py        
-    15      1.544269   2 C  s                32     -0.986078   6 C  py        
-    47     -0.844286  10 C  py                8      0.826304   1 C  py        
-    46     -0.796511  10 C  px               52      0.738589  12 H  s         
+    52     -1.091172  12 H  s                24      1.010748   5 H  s         
+    46      0.878221  10 C  px               37      0.770199   8 H  s         
+    35     -0.693817   7 H  s                 8      0.625387   1 C  py        
+    22     -0.580506   4 H  s                50      0.524505  11 H  s         
+     7     -0.485285   1 C  px               32     -0.472782   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.452510D-01
-              MO Center= -4.5D-01,  7.3D-02, -4.9D-02, r^2= 3.5D+00
+ Vector   26  Occ=0.000000D+00  E= 2.493860D-01
+              MO Center= -2.5D-01, -4.9D-03, -1.0D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.622805   1 C  py               46     -0.519150  10 C  px        
-     4     -0.482531   1 C  py               31      0.410032   6 C  px        
-    42      0.399160  10 C  px               27     -0.375576   6 C  px        
-    23      0.370662   5 H  s                 9     -0.343290   1 C  pz        
-    39      0.289806   9 H  s                49     -0.267444  11 H  s         
+    15      2.847107   2 C  s                 6     -1.146370   1 C  s         
+    45     -1.037265  10 C  s                 7     -0.943915   1 C  px        
+    47      0.913125  10 C  py               30     -0.685933   6 C  s         
+    16     -0.605837   2 C  px                8     -0.572427   1 C  py        
+    48     -0.511275  10 C  pz               18     -0.330628   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.449507D-01
+              MO Center=  2.6D-01, -1.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.799349   2 C  py                7      1.299947   1 C  px        
+    16      1.265522   2 C  px               32     -1.147491   6 C  py        
+     6      1.120658   1 C  s                37      1.119568   8 H  s         
+    47      1.113276  10 C  py               45     -1.106762  10 C  s         
+    35     -1.082723   7 H  s                18     -0.798946   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.352409D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.862079   6 C  s                16     -2.582084   2 C  px        
+    31     -2.392978   6 C  px               15     -2.322045   2 C  s         
+    18     -1.208165   2 C  pz               17      1.197359   2 C  py        
+    32      1.179662   6 C  py               33     -1.096302   6 C  pz        
+     8     -0.853019   1 C  py               46      0.812380  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.490978D-01
+              MO Center= -3.7D-01,  7.9D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.613008  10 C  px                8      0.566353   1 C  py        
+    42      0.465469  10 C  px                4     -0.443142   1 C  py        
+     9     -0.373645   1 C  pz               23      0.369726   5 H  s         
+    51      0.355590  12 H  s                27     -0.310619   6 C  px        
+     5      0.272175   1 C  pz               47     -0.270775  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.913712D-01
+              MO Center= -1.6D-01, -3.2D-01,  8.8D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.978980   1 C  px                3     -0.632618   1 C  px        
+    32     -0.610778   6 C  py               47      0.524152  10 C  py        
+    46     -0.438365  10 C  px               16      0.432629   2 C  px        
+    31     -0.407630   6 C  px               48     -0.384790  10 C  pz        
+    43     -0.347833  10 C  py               34     -0.313218   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.009876D-01
+              MO Center=  3.1D-01, -2.0D-01,  9.5D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.610591  10 C  py               29     -0.577852   6 C  pz        
+     9      0.553140   1 C  pz               33      0.483743   6 C  pz        
+    14     -0.424642   2 C  pz               16     -0.354235   2 C  px        
+    43     -0.347803  10 C  py                7     -0.312354   1 C  px        
+    48      0.295982  10 C  pz               13     -0.283301   2 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.110638D-01
+              MO Center=  7.8D-02,  2.0D-01, -7.2D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.789184  10 C  py               16      0.768288   2 C  px        
+    15     -0.695736   2 C  s                48      0.660917  10 C  pz        
+     8      0.605819   1 C  py                7      0.582024   1 C  px        
+    43      0.523446  10 C  py               18      0.463137   2 C  pz        
+    30     -0.463421   6 C  s                 3     -0.445100   1 C  px        
+
+ Vector   33  Occ=0.000000D+00  E= 7.675107D-01
+              MO Center= -3.8D-01,  8.9D-02, -1.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.877016   1 C  pz               48     -0.877812  10 C  pz        
+     8      0.547106   1 C  py               44      0.525769  10 C  pz        
+     5     -0.512136   1 C  pz               47     -0.499134  10 C  py        
+    19      0.337759   3 H  s                38     -0.338238   9 H  s         
+     4     -0.330459   1 C  py               21     -0.309358   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.119652D-01
+              MO Center=  7.1D-01, -3.9D-01,  3.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.822586   6 C  pz               29     -0.720466   6 C  pz        
+    32      0.494191   6 C  py               28     -0.436176   6 C  py        
+    18     -0.389910   2 C  pz               14      0.378052   2 C  pz        
+    17     -0.352458   2 C  py               16      0.270281   2 C  px        
+    48     -0.259746  10 C  pz               13      0.256807   2 C  py        
+
+ Vector   35  Occ=0.000000D+00  E= 8.407601D-01
+              MO Center=  1.1D-01, -1.9D-01,  1.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.036534   2 C  py               47      0.792152  10 C  py        
+    13     -0.644628   2 C  py                7      0.636998   1 C  px        
+    16      0.578251   2 C  px               48     -0.489706  10 C  pz        
+     8      0.466253   1 C  py               18     -0.447273   2 C  pz        
+    34      0.437407   7 H  s                23      0.381558   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.502795D-01
+              MO Center=  1.1D+00, -6.3D-01,  5.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.670545   8 H  s                31      0.652327   6 C  px        
+     7      0.563954   1 C  px               34     -0.539273   7 H  s         
+    12     -0.513628   2 C  px               30      0.487861   6 C  s         
+    27     -0.464498   6 C  px               46      0.347251  10 C  px        
+    16      0.328295   2 C  px               33      0.300126   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.985123D-01
+              MO Center= -8.0D-02,  9.2D-03,  1.6D-03, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.576910   2 C  px               18      1.331148   2 C  pz        
+    30     -1.325812   6 C  s                 9     -0.972484   1 C  pz        
+    46     -0.957743  10 C  px                6      0.769149   1 C  s         
+    45      0.739974  10 C  s                48     -0.632887  10 C  pz        
+     8      0.580491   1 C  py               24      0.558629   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.326913D-01
+              MO Center= -1.3D-01, -1.2D-02, -1.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.050624  10 C  pz                8      1.039478   1 C  py        
+    16      0.960693   2 C  px               17     -0.954424   2 C  py        
+     9      0.910518   1 C  pz               18     -0.824829   2 C  pz        
+    46     -0.750444  10 C  px               47      0.727757  10 C  py        
+    50     -0.674126  11 H  s                22     -0.663418   4 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.731744D-01
+              MO Center= -5.6D-01,  1.7D-01, -3.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.957789   2 C  px               30     -0.776604   6 C  s         
+    18      0.538829   2 C  pz               38      0.499483   9 H  s         
+    19      0.493337   3 H  s                21      0.484307   4 H  s         
+    49      0.483680  11 H  s                46     -0.480619  10 C  px        
+     8      0.473163   1 C  py               17     -0.471463   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.939689D-01
+              MO Center=  1.3D-01, -1.2D-01,  2.3D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.315507  10 C  px               17     -1.048130   2 C  py        
+     8      0.907714   1 C  py               16     -0.781601   2 C  px        
+    52     -0.780584  12 H  s                24      0.768697   5 H  s         
+     9     -0.740044   1 C  pz                6     -0.716642   1 C  s         
+    35      0.714155   7 H  s                37     -0.706023   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042862D+00
+              MO Center= -6.7D-01,  2.0D-01, -4.0D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.723128   3 H  s                18      0.690430   2 C  pz        
+    39      0.646035   9 H  s                50     -0.628366  11 H  s         
+    19     -0.585088   3 H  s                38     -0.572644   9 H  s         
+    22     -0.542624   4 H  s                49      0.535910  11 H  s         
+    21      0.527032   4 H  s                14     -0.384247   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.052762D+00
+              MO Center=  8.4D-01, -5.2D-01,  4.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.445004   6 C  py               35      1.297280   7 H  s         
+    37     -1.251729   8 H  s                31      0.888732   6 C  px        
+    46     -0.774366  10 C  px               28     -0.720923   6 C  py        
+    22      0.595876   4 H  s                33     -0.594433   6 C  pz        
+     8     -0.582866   1 C  py               24     -0.513778   5 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077920D+00
+              MO Center= -9.2D-01,  3.1D-01, -6.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.016911   3 H  s                39     -1.019977   9 H  s         
+    50      0.894695  11 H  s                22     -0.877326   4 H  s         
+    38      0.637853   9 H  s                19     -0.620125   3 H  s         
+     9      0.584955   1 C  pz               48     -0.550157  10 C  pz        
+    49     -0.528343  11 H  s                21      0.518141   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.087664D+00
+              MO Center= -1.6D-01, -1.9D-01,  1.2D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.820813   5 H  s                51     -0.710822  12 H  s         
+    24     -0.640981   5 H  s                32     -0.601456   6 C  py        
+    52      0.507758  12 H  s                17     -0.482371   2 C  py        
+    31     -0.468854   6 C  px               46      0.448363  10 C  px        
+    16     -0.417317   2 C  px                7     -0.407861   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110927D+00
+              MO Center=  3.9D-01, -1.2D-01,  1.2D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.940499  12 H  s                24      0.918191   5 H  s         
+    51     -0.797965  12 H  s                23     -0.706550   5 H  s         
+    31      0.688259   6 C  px               37     -0.668840   8 H  s         
+    35     -0.605108   7 H  s                27     -0.420393   6 C  px        
+    30      0.385614   6 C  s                 6     -0.369340   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.147151D+00
+              MO Center= -6.6D-01,  3.4D-01, -3.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.864557  12 H  s                 8      0.797534   1 C  py        
+    47      0.786189  10 C  py               24      0.748799   5 H  s         
+    46      0.632671  10 C  px               45      0.586942  10 C  s         
+     6     -0.540289   1 C  s                50     -0.516226  11 H  s         
+    21     -0.503139   4 H  s                49      0.499888  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167508D+00
+              MO Center=  2.1D-01, -1.9D-01,  1.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.738527   2 C  px               30     -1.658628   6 C  s         
+    31      1.385464   6 C  px               17     -1.354762   2 C  py        
+    18      1.307981   2 C  pz               15      0.715259   2 C  s         
+    35     -0.712013   7 H  s                37     -0.710032   8 H  s         
+     6      0.692226   1 C  s                45      0.691425  10 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.424146D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.294243   6 C  s                26     -1.249466   6 C  s         
+    11     -0.930542   2 C  s                15      0.903434   2 C  s         
+    16     -0.811169   2 C  px               37     -0.616585   8 H  s         
+    35     -0.593870   7 H  s                41     -0.543905  10 C  s         
+     2     -0.539476   1 C  s                45      0.529287  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.510219D+00
+              MO Center=  6.3D-01, -4.2D-01,  3.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.083228   2 C  py               32     -2.211111   6 C  py        
+    16      2.193474   2 C  px               45     -1.440064  10 C  s         
+    31     -1.400358   6 C  px                6      1.334096   1 C  s         
+    18     -1.340266   2 C  pz               33      0.986759   6 C  pz        
+     7      0.856440   1 C  px               35     -0.770582   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742296D+00
+              MO Center=  4.6D-01, -2.6D-01,  1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.716894   6 C  s                 6     -1.974698   1 C  s         
+    45     -1.848265  10 C  s                15     -1.781402   2 C  s         
+    16     -1.748147   2 C  px               26     -1.308367   6 C  s         
+    41      0.964863  10 C  s                 2      0.925656   1 C  s         
+    31     -0.895180   6 C  px               11      0.714463   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.911040D+00
+              MO Center=  4.7D-02, -7.3D-02,  2.3D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.938903   2 C  s                45     -2.757969  10 C  s         
+     6     -2.607679   1 C  s                30     -2.181668   6 C  s         
+    11     -1.625443   2 C  s                41      0.977628  10 C  s         
+     2      0.928127   1 C  s                 7     -0.599093   1 C  px        
+    31      0.566416   6 C  px               52      0.499139  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034895D+00
+              MO Center= -5.4D-01,  1.4D-01, -2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.113041   1 C  s                45     -3.959495  10 C  s         
+    17      2.184719   2 C  py               16      1.610088   2 C  px        
+     2     -1.518218   1 C  s                41      1.466918  10 C  s         
+    18     -0.949995   2 C  pz               32     -0.866507   6 C  py        
+     7      0.760058   1 C  px               47      0.703038  10 C  py        
 
 
  center of mass
  --------------
- x =   0.01973037 y =   0.01658748 z =   0.10658691
+ x =   0.16145452 y =  -0.23576688 z =   0.09144189
 
  moments of inertia (a.u.)
  ------------------
-         196.867409781905         -11.812984930864          -1.658806548715
-         -11.812984930864         217.334838579317          33.521215232030
-          -1.658806548715          33.521215232030         378.115690198358
+         215.124905394371         -22.213808793040         -23.457830592650
+         -22.213808793040         251.406698012822          78.703869263275
+         -23.457830592650          78.703869263275         341.732098178677
 
      Multipole analysis of the density
      ---------------------------------
@@ -96939,19 +168663,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.328633     -0.049182     -0.049182     -0.230270
-     1   0 1 0     -0.116758     -0.226520     -0.226520      0.336282
-     1   0 0 1     -0.061183     -1.491101     -1.491101      2.921020
+     1   1 0 0     -0.157678     -2.090294     -2.090294      4.022909
+     1   0 1 0      0.059581      3.533816      3.533816     -7.008050
+     1   0 0 1     -0.114633     -1.143834     -1.143834      2.173035
 
-     2   2 0 0    -19.329948    -74.170229    -74.170229    129.010509
-     2   1 1 0      0.685996     -4.091870     -4.091870      8.869735
-     2   1 0 1     -0.406446     -0.441490     -0.441490      0.476535
-     2   0 2 0    -20.095323    -67.435458    -67.435458    114.775594
-     2   0 1 1      0.339635     10.314518     10.314518    -20.289401
-     2   0 0 2    -21.418331    -18.329359    -18.329359     15.240387
+     2   2 0 0    -19.096474    -71.166398    -71.166398    123.236322
+     2   1 1 0      0.255568     -6.833615     -6.833615     13.922798
+     2   1 0 1      0.155211     -7.107022     -7.107022     14.369254
+     2   0 2 0    -19.373206    -60.895248    -60.895248    102.417290
+     2   0 1 1     -0.794195     24.685312     24.685312    -50.164819
+     2   0 0 2    -20.433825    -31.901416    -31.901416     43.369008
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -96972,28 +168757,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.430761  -1.316410   0.295137   -0.002087   0.002286  -0.004184
-   2 C       0.140268   0.009575   0.289448   -0.010033   0.019072  -0.013398
-   3 H      -3.004071  -1.899853  -1.619021   -0.003224  -0.002291  -0.002846
-   4 H      -3.919030  -0.075177   1.027472   -0.002435   0.000761  -0.001907
-   5 H      -2.292553  -3.006060   1.464712    0.002941   0.002372  -0.001566
-   6 C       2.386442  -1.283026   0.400555    0.001344   0.002708  -0.027084
-   7 H       2.449688  -3.167496   1.146260   -0.002760   0.009206   0.006450
-   8 H       4.117485  -0.180504   0.238490   -0.000986   0.006405  -0.001865
-   9 H       0.689893   0.580102  -2.148686    0.025551  -0.063496   0.008268
-  10 C       0.128845   2.689142  -0.475878   -0.005245   0.011752   0.020163
-  11 H      -1.546448   3.819007   0.042403   -0.004627   0.009830   0.019183
-  12 H       1.926005   3.670578  -0.286182    0.001560   0.001395  -0.001213
+   1 C      -2.252748  -1.557463   0.365119   -0.000101   0.000376   0.000318
+   2 C       0.315455  -0.303773   0.218013   -0.000879   0.000104   0.000874
+   3 H      -2.897637  -2.019481  -1.551400    0.001256   0.000956   0.000414
+   4 H      -3.659987  -0.273510   1.186758   -0.000532   0.000009  -0.000772
+   5 H      -2.197008  -3.295512   1.480289   -0.000073   0.000241  -0.000360
+   6 C       2.413604  -1.315405   1.186664   -0.000672   0.000111   0.000933
+   7 H       2.431289  -3.117853   2.171353    0.001782  -0.001344  -0.000325
+   8 H       4.227939  -0.382646   0.961507   -0.000313   0.000172  -0.001128
+   9 H      -0.129317   1.760159  -3.255865    0.000324  -0.000503   0.000608
+  10 C       0.363119   2.142748  -1.276531   -0.000325  -0.000282   0.000398
+  11 H      -1.020922   3.505136  -0.551552    0.000514   0.000463  -0.001095
+  12 H       2.231970   3.019015  -1.227646   -0.000982  -0.000302   0.000135
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     6
- neb: final energy  -156.23028016645549     
+ neb: final energy  -156.37284577312175     
  neb: running bead                     7
 
                                  NWChem DFT Module
@@ -97003,6 +168788,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -97019,9 +168814,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -97050,7 +168845,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -97062,313 +168857,571 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    691.6
-   Time prior to 1st pass:    691.6
+   Time after variat. SCF:    113.2
+   Time prior to 1st pass:    113.2
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214733
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.941D+05 #integrals = 8.844D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1145156
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3293052392 -2.77D+02  6.35D-07  3.35D-10   692.4
- d= 0,ls=0.0,diis     2   -156.3293052392  4.95D-12  3.20D-07  3.74D-10   692.7
- d= 0,ls=0.0,diis     3   -156.3293052392 -4.97D-11  3.14D-08  4.60D-12   693.0
- d= 0,ls=0.0,diis     4   -156.3293052392 -1.99D-12  3.60D-09  3.28D-14   693.3
- d= 0,ls=0.0,diis     5   -156.3293052392  1.36D-12  1.16D-09  4.03D-15   693.6
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3293052392  0.00D+00  3.47D-10  2.46D-16   693.9
- d= 0,ls=0.0,diis     7   -156.3293052392 -1.02D-12  4.78D-11  1.92D-18   694.2
+ d= 0,ls=0.0,diis     1   -156.3730077464 -2.76D+02  4.29D-06  1.11D-08   113.2
+ d= 0,ls=0.0,diis     2   -156.3730077430  3.44D-09  2.66D-06  3.69D-08   113.2
 
 
-         Total DFT energy =     -156.329305239241
-      One electron energy =     -446.828893404082
-           Coulomb energy =      194.670353484036
-    Exchange-Corr. energy =      -24.591888763200
- Nuclear repulsion energy =      120.421123444006
+         Total DFT energy =     -156.373007742991
+      One electron energy =     -444.629883658453
+           Coulomb energy =      193.580772084171
+    Exchange-Corr. energy =      -24.590136303493
+ Nuclear repulsion energy =      119.266240134785
 
- Numeric. integr. density =       32.000022378581
+ Numeric. integr. density =       31.999994202864
 
-     Total iterative time =      2.6s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009509D+01
-              MO Center=  1.3D+00, -6.6D-01,  3.1D-01, r^2= 2.9D-02
+ Vector    1  Occ=2.000000D+00  E=-1.013008D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.1D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985375   6 C  s         
+    10      0.985526   2 C  s                11      0.109950   2 C  s         
+    15     -0.094822   2 C  s                30      0.032949   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.192557D-01
-              MO Center=  8.5D-02,  9.5D-02,  1.3D-02, r^2= 1.7D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011291D+01
+              MO Center= -8.8D-01, -3.9D-01, -2.7D-03, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.363055   2 C  s                45      0.258828  10 C  s         
-     6      0.196001   1 C  s                30      0.164687   6 C  s         
-    10     -0.162959   2 C  s                11      0.163092   2 C  s         
+     1      0.869396   1 C  s                40     -0.466260  10 C  s         
+     2      0.100308   1 C  s                 6     -0.087207   1 C  s         
+    41     -0.055198  10 C  s                45      0.051597  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.950543D-01
-              MO Center= -7.9D-01, -2.4D-01,  5.3D-02, r^2= 2.4D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011229D+01
+              MO Center= -1.1D-01,  7.0D-01, -4.8D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.556631   1 C  s                45     -0.309382  10 C  s         
-     1     -0.182096   1 C  s                 2      0.172176   1 C  s         
+    40      0.868813  10 C  s                 1      0.465204   1 C  s         
+    41      0.098041  10 C  s                45     -0.079151  10 C  s         
+     2      0.051102   1 C  s                 6     -0.037830   1 C  s         
+    10      0.026409   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.742571D-01
-              MO Center=  5.7D-01,  9.9D-02,  6.9D-02, r^2= 2.5D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010186D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.422706   6 C  s                45     -0.399582  10 C  s         
-    26      0.170823   6 C  s                25     -0.164055   6 C  s         
+    25      0.985074   6 C  s                26      0.106414   6 C  s         
+    30     -0.080840   6 C  s                15      0.025111   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.167801D-01
-              MO Center=  3.3D-01,  4.3D-02,  1.0D-01, r^2= 3.6D+00
+ Vector    5  Occ=2.000000D+00  E=-8.030021D-01
+              MO Center=  1.1D-01, -1.4D-01,  5.7D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.479075   2 C  s                30     -0.284177   6 C  s         
-    45     -0.238602  10 C  s                 6     -0.183195   1 C  s         
-    43     -0.175226  10 C  py               27     -0.173609   6 C  px        
+    15      0.333071   2 C  s                 6      0.240848   1 C  s         
+    45      0.239060  10 C  s                30      0.198171   6 C  s         
+    11      0.171644   2 C  s                10     -0.161986   2 C  s         
+    26      0.113058   6 C  s                25     -0.102407   6 C  s         
+     1     -0.099846   1 C  s                40     -0.100018  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.639454D-01
-              MO Center= -4.2D-02,  3.3D-01, -7.5D-02, r^2= 3.1D+00
+ Vector    6  Occ=2.000000D+00  E=-6.902431D-01
+              MO Center= -4.9D-01,  5.7D-02, -1.9D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.185200  10 C  py               49      0.156438  11 H  s         
+     6      0.479783   1 C  s                45     -0.442775  10 C  s         
+     1     -0.157248   1 C  s                 2      0.148703   1 C  s         
+    40      0.145006  10 C  s                41     -0.136843  10 C  s         
+    13     -0.104407   2 C  py               23      0.095826   5 H  s         
+    51     -0.090709  12 H  s                19      0.088866   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.451536D-01
-              MO Center=  1.8D-01, -7.8D-02,  1.6D-01, r^2= 3.4D+00
+ Vector    7  Occ=2.000000D+00  E=-6.786890D-01
+              MO Center=  4.4D-01, -1.9D-01,  1.6D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.200097   1 C  py               12     -0.194172   2 C  px        
-    42     -0.193576  10 C  px               27      0.172648   6 C  px        
-    30      0.157333   6 C  s                28     -0.152839   6 C  py        
+    30      0.416440   6 C  s                45     -0.321211  10 C  s         
+     6     -0.259878   1 C  s                26      0.172828   6 C  s         
+    25     -0.163887   6 C  s                12      0.157404   2 C  px        
+    40      0.104882  10 C  s                41     -0.100684  10 C  s         
+    34      0.095215   7 H  s                36      0.094180   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.336131D-01
-              MO Center= -9.9D-02, -1.4D-01,  3.9D-02, r^2= 3.3D+00
+ Vector    8  Occ=2.000000D+00  E=-5.207924D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.203650   6 C  py               44      0.182355  10 C  pz        
-     4      0.154716   1 C  py               21      0.152424   4 H  s         
+    15      0.463683   2 C  s                30     -0.282885   6 C  s         
+     6     -0.188271   1 C  s                45     -0.184403  10 C  s         
+    27     -0.177833   6 C  px                3      0.140402   1 C  px        
+    43     -0.140010  10 C  py               11      0.138774   2 C  s         
+    10     -0.134474   2 C  s                34     -0.127651   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.930405D-01
-              MO Center= -8.7D-01, -3.4D-01, -1.4D-01, r^2= 2.8D+00
+ Vector    9  Occ=2.000000D+00  E=-4.513939D-01
+              MO Center=  4.4D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.321560   1 C  pz                9      0.256062   1 C  pz        
-    19     -0.214751   3 H  s                20     -0.203081   3 H  s         
+    28      0.218529   6 C  py                3     -0.174978   1 C  px        
+    13      0.157595   2 C  py               34     -0.148203   7 H  s         
+    32      0.141150   6 C  py               36      0.138278   8 H  s         
+    27      0.133738   6 C  px               12      0.124341   2 C  px        
+    42      0.124416  10 C  px               35     -0.119450   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.736200D-01
-              MO Center= -1.7D-01, -2.9D-01,  2.4D-01, r^2= 3.8D+00
+ Vector   10  Occ=2.000000D+00  E=-4.438977D-01
+              MO Center=  1.5D-01, -2.0D-01,  1.1D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.202699   6 C  px                4     -0.201468   1 C  py        
-     3      0.196025   1 C  px               21     -0.184946   4 H  s         
-    22     -0.181218   4 H  s                36      0.169030   8 H  s         
-    37      0.164881   8 H  s                 8     -0.162083   1 C  py        
-     7      0.152288   1 C  px        
+     4      0.197859   1 C  py               27      0.189531   6 C  px        
+    12     -0.185228   2 C  px               42     -0.183652  10 C  px        
+    23     -0.154752   5 H  s                51     -0.146306  12 H  s         
+     8      0.141698   1 C  py               46     -0.134994  10 C  px        
+    30      0.124751   6 C  s                16     -0.122293   2 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.562971D-01
-              MO Center= -6.9D-02,  6.6D-01, -3.4D-02, r^2= 3.0D+00
+ Vector   11  Occ=2.000000D+00  E=-4.300026D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.0D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.263265  10 C  px               12      0.239838   2 C  px        
-    46     -0.213492  10 C  px               52     -0.200959  12 H  s         
-     3     -0.192592   1 C  px               51     -0.190506  12 H  s         
-    50      0.156559  11 H  s                27     -0.155470   6 C  px        
-     7     -0.151102   1 C  px        
+     5      0.210810   1 C  pz               44      0.210388  10 C  pz        
+     9      0.154926   1 C  pz               48      0.155448  10 C  pz        
+    38     -0.140959   9 H  s                19     -0.139830   3 H  s         
+    14      0.134241   2 C  pz               21      0.134584   4 H  s         
+    49      0.132807  11 H  s                 4      0.130029   1 C  py        
 
- Vector   15  Occ=2.000000D+00  E=-3.235059D-01
-              MO Center=  1.4D-01,  1.4D-01,  2.3D-02, r^2= 2.9D+00
+ Vector   12  Occ=2.000000D+00  E=-3.841063D-01
+              MO Center= -7.3D-01,  2.5D-01, -4.0D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.301015   2 C  py               17      0.218934   2 C  py        
-    43     -0.215558  10 C  py               44      0.215269  10 C  pz        
-    48      0.176872  10 C  pz               47     -0.165026  10 C  py        
-     4     -0.158829   1 C  py               35      0.155219   7 H  s         
+     5      0.240175   1 C  pz               44     -0.233935  10 C  pz        
+     9      0.192139   1 C  pz               48     -0.186700  10 C  pz        
+    38      0.169220   9 H  s                19     -0.165509   3 H  s         
+    21      0.156929   4 H  s                39      0.154007   9 H  s         
+    49     -0.153179  11 H  s                20     -0.150154   3 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.270276D-01
-              MO Center=  6.1D-01, -2.2D-01,  1.4D-01, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.692353D-01
+              MO Center=  5.7D-02, -7.6D-02,  4.1D-02, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.366835   6 C  pz               29      0.334747   6 C  pz        
-    18      0.331289   2 C  pz               14      0.294440   2 C  pz        
-    44     -0.167794  10 C  pz               48     -0.164661  10 C  pz        
+    42      0.247026  10 C  px                4      0.195947   1 C  py        
+    46      0.194413  10 C  px               51      0.175260  12 H  s         
+    23     -0.172095   5 H  s                52      0.165189  12 H  s         
+    24     -0.162795   5 H  s                 8      0.154385   1 C  py        
+    28     -0.154357   6 C  py                5     -0.127170   1 C  pz        
 
- Vector   17  Occ=0.000000D+00  E= 3.028898D-02
-              MO Center=  4.1D-01, -3.1D-01,  1.6D-01, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.652264D-01
+              MO Center= -8.6D-02, -2.5D-02, -3.0D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.626108   2 C  pz               33     -0.587318   6 C  pz        
-    20      0.445125   3 H  s                14      0.366318   2 C  pz        
-    39      0.363881   9 H  s                29     -0.298779   6 C  pz        
-     6     -0.212409   1 C  s                 9      0.171844   1 C  pz        
-    32     -0.165294   6 C  py               52     -0.159708  12 H  s         
+    12      0.229518   2 C  px               27     -0.207421   6 C  px        
+     3     -0.203761   1 C  px               42     -0.179296  10 C  px        
+     7     -0.157116   1 C  px               46     -0.153613  10 C  px        
+    16      0.144329   2 C  px               50      0.117403  11 H  s         
+    31     -0.114188   6 C  px               22      0.112653   4 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.095303D-01
-              MO Center= -3.6D-01,  4.9D-01, -2.4D-01, r^2= 5.2D+00
+ Vector   15  Occ=2.000000D+00  E=-3.341371D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.182405  10 C  s                 6      1.072557   1 C  s         
-    39     -0.809360   9 H  s                22     -0.720611   4 H  s         
-    50     -0.710283  11 H  s                20     -0.508894   3 H  s         
-    30      0.492615   6 C  s                37     -0.486851   8 H  s         
-    52     -0.458137  12 H  s                24     -0.451981   5 H  s         
+    13      0.227369   2 C  py               43     -0.217580  10 C  py        
+     3     -0.202956   1 C  px               47     -0.169944  10 C  py        
+    12      0.157084   2 C  px               17      0.156571   2 C  py        
+     7     -0.155579   1 C  px               35      0.153540   7 H  s         
+    37     -0.154182   8 H  s                 4     -0.152406   1 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.517614D-01
-              MO Center=  2.1D-01,  2.8D-01,  2.1D-02, r^2= 5.5D+00
+ Vector   16  Occ=2.000000D+00  E=-2.415492D-01
+              MO Center=  5.9D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.930091   5 H  s                52      0.901221  12 H  s         
-    39     -0.695652   9 H  s                46     -0.677311  10 C  px        
-    37      0.666610   8 H  s                 6     -0.649127   1 C  s         
-    30     -0.567580   6 C  s                50     -0.551684  11 H  s         
-    48     -0.462736  10 C  pz               31     -0.444468   6 C  px        
+    33      0.328094   6 C  pz               29      0.302384   6 C  pz        
+    18      0.268254   2 C  pz               14      0.262715   2 C  pz        
+    32      0.182543   6 C  py               28      0.169258   6 C  py        
+    13      0.155974   2 C  py               17      0.153948   2 C  py        
+    20      0.127196   3 H  s                39      0.127712   9 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.668232D-01
-              MO Center=  3.7D-01, -1.2D-01,  1.4D-01, r^2= 5.4D+00
+ Vector   17  Occ=0.000000D+00  E= 3.542756D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.081137   7 H  s                50      0.753886  11 H  s         
-    32      0.684707   6 C  py               46      0.607218  10 C  px        
-    37     -0.592097   8 H  s                39     -0.575915   9 H  s         
-    52     -0.563735  12 H  s                24      0.557637   5 H  s         
-    48     -0.522418  10 C  pz                7      0.390856   1 C  px        
+    33     -0.552007   6 C  pz               18      0.521351   2 C  pz        
+    14      0.319622   2 C  pz               17      0.312115   2 C  py        
+    32     -0.310033   6 C  py               29     -0.294876   6 C  pz        
+    39      0.284073   9 H  s                20      0.280005   3 H  s         
+    22     -0.243833   4 H  s                50     -0.234455  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.720954D-01
-              MO Center= -2.6D-01, -9.3D-02, -8.7D-02, r^2= 5.4D+00
+ Vector   18  Occ=0.000000D+00  E= 1.200088D-01
+              MO Center= -1.9D-01,  3.6D-02, -1.1D-01, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.912630   4 H  s                37      0.884185   8 H  s         
-    39     -0.827559   9 H  s                 8     -0.800648   1 C  py        
-    24     -0.723127   5 H  s                45      0.689812  10 C  s         
-    30     -0.679053   6 C  s                20     -0.578121   3 H  s         
-    47     -0.521175  10 C  py               50      0.419551  11 H  s         
+     6      1.247268   1 C  s                45      1.229873  10 C  s         
+    52     -0.695161  12 H  s                24     -0.676392   5 H  s         
+    30      0.659542   6 C  s                22     -0.641386   4 H  s         
+    50     -0.630979  11 H  s                20     -0.626752   3 H  s         
+    39     -0.614842   9 H  s                37     -0.541977   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.796263D-01
-              MO Center= -9.0D-01, -1.1D-01, -1.3D-01, r^2= 5.6D+00
+ Vector   19  Occ=0.000000D+00  E= 1.581769D-01
+              MO Center= -1.4D-01,  2.0D-01, -1.7D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.874272   1 C  s                45     -1.052952  10 C  s         
-    22     -1.044244   4 H  s                20     -1.025063   3 H  s         
-    30     -0.562541   6 C  s                39      0.545313   9 H  s         
-    52      0.518439  12 H  s                50      0.499116  11 H  s         
-    24     -0.464407   5 H  s                35      0.433450   7 H  s         
+    52     -0.837711  12 H  s                46      0.812777  10 C  px        
+    24     -0.731976   5 H  s                50      0.696453  11 H  s         
+    39      0.663396   9 H  s                22      0.652757   4 H  s         
+    20      0.586336   3 H  s                37     -0.564142   8 H  s         
+     8     -0.496011   1 C  py                7      0.445892   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.011781D-01
-              MO Center=  6.4D-01,  5.9D-01,  1.1D-01, r^2= 5.6D+00
+ Vector   20  Occ=0.000000D+00  E= 1.663316D-01
+              MO Center=  5.0D-01, -5.5D-01,  3.9D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -1.359317  10 C  s                30      1.326750   6 C  s         
-    52      1.049399  12 H  s                35     -0.917269   7 H  s         
-    50      0.854850  11 H  s                37     -0.742877   8 H  s         
-    48     -0.622596  10 C  pz               17      0.470308   2 C  py        
-    39     -0.386400   9 H  s                15      0.364955   2 C  s         
+    35      1.032220   7 H  s                37     -0.874319   8 H  s         
+    32      0.668598   6 C  py               24      0.590239   5 H  s         
+     6      0.557263   1 C  s                45     -0.556530  10 C  s         
+     8      0.537143   1 C  py               22     -0.433481   4 H  s         
+    20     -0.425424   3 H  s                52     -0.398694  12 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.094858D-01
-              MO Center= -9.5D-01, -4.9D-01, -2.1D-01, r^2= 4.5D+00
+ Vector   21  Occ=0.000000D+00  E= 1.835752D-01
+              MO Center= -6.0D-01,  8.8D-02, -2.8D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.283809   3 H  s                 9      1.175882   1 C  pz        
-    24     -0.936041   5 H  s                39     -0.659903   9 H  s         
-    30     -0.598388   6 C  s                22     -0.571691   4 H  s         
-    15      0.544939   2 C  s                50      0.533080  11 H  s         
-    48     -0.474128  10 C  pz               45     -0.427790  10 C  s         
+     6      1.680279   1 C  s                45     -1.584820  10 C  s         
+    24     -0.883906   5 H  s                20     -0.778309   3 H  s         
+    39      0.778295   9 H  s                52      0.763307  12 H  s         
+    22     -0.722845   4 H  s                50      0.718057  11 H  s         
+     7     -0.301315   1 C  px               47     -0.292848  10 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.341166D-01
-              MO Center= -6.2D-02, -4.4D-04,  2.3D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.925694D-01
+              MO Center=  7.2D-01, -4.3D-01,  1.7D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.970508   7 H  s                50     -0.921585  11 H  s         
-    22      0.882658   4 H  s                24     -0.825379   5 H  s         
-    46     -0.819877  10 C  px                8     -0.775448   1 C  py        
-    52      0.710943  12 H  s                32      0.590453   6 C  py        
-    45     -0.591674  10 C  s                37     -0.582540   8 H  s         
+    30      1.584225   6 C  s                35     -0.957681   7 H  s         
+    37     -0.936682   8 H  s                45     -0.823786  10 C  s         
+    52      0.643164  12 H  s                39      0.634277   9 H  s         
+    24      0.608900   5 H  s                 6     -0.595776   1 C  s         
+    20      0.462861   3 H  s                22     -0.414602   4 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.568981D-01
-              MO Center= -4.2D-01,  4.2D-02,  1.2D-02, r^2= 3.7D+00
+ Vector   23  Occ=0.000000D+00  E= 1.987396D-01
+              MO Center= -4.9D-01, -1.1D-02, -3.8D-02, r^2= 5.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.747296   2 C  s                 6     -1.171477   1 C  s         
-     7     -1.085062   1 C  px               47      0.988067  10 C  py        
-    45     -0.942526  10 C  s                16     -0.678834   2 C  px        
-    30     -0.664329   6 C  s                52     -0.525590  12 H  s         
-    46      0.490706  10 C  px                8     -0.429924   1 C  py        
+    30     -0.928483   6 C  s                20      0.895736   3 H  s         
+    22     -0.890081   4 H  s                 9      0.856311   1 C  pz        
+    50     -0.803641  11 H  s                48      0.668168  10 C  pz        
+    39      0.663015   9 H  s                35      0.584570   7 H  s         
+    37      0.475679   8 H  s                45      0.432635  10 C  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.371963D-01
-              MO Center=  3.5D-01,  3.7D-02,  3.9D-02, r^2= 4.7D+00
+ Vector   24  Occ=0.000000D+00  E= 2.043843D-01
+              MO Center= -8.3D-01,  4.6D-01, -5.3D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.803907   2 C  py               32     -1.294514   6 C  py        
-    47      1.288934  10 C  py               45     -1.220914  10 C  s         
-    37      1.204347   8 H  s                16      1.182002   2 C  px        
-     7      1.168178   1 C  px               35     -1.027280   7 H  s         
-     6      0.990440   1 C  s                31     -0.583764   6 C  px        
+    50      1.056649  11 H  s                39     -1.037081   9 H  s         
+    20      0.943771   3 H  s                22     -0.917899   4 H  s         
+    48     -0.821323  10 C  pz                9      0.746665   1 C  pz        
+    47     -0.543682  10 C  py                8      0.435575   1 C  py        
+    44     -0.211265  10 C  pz                5      0.195106   1 C  pz        
 
- Vector   28  Occ=0.000000D+00  E= 4.054302D-01
-              MO Center=  9.9D-01, -5.0D-01,  2.6D-01, r^2= 3.3D+00
+ Vector   25  Occ=0.000000D+00  E= 2.353023D-01
+              MO Center=  2.6D-01, -9.2D-02,  1.0D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.937960   6 C  s                16      2.706064   2 C  px        
-    31      2.365682   6 C  px               15      2.297468   2 C  s         
-    17     -1.308352   2 C  py               32     -1.311204   6 C  py        
-     8      0.866783   1 C  py               46     -0.732604  10 C  px        
-     6      0.573683   1 C  s                52      0.540154  12 H  s         
+    52     -1.085692  12 H  s                24      1.020190   5 H  s         
+    46      0.880075  10 C  px               37      0.767715   8 H  s         
+    35     -0.703481   7 H  s                 8      0.614000   1 C  py        
+    22     -0.557916   4 H  s                50      0.516027  11 H  s         
+     7     -0.499828   1 C  px               32     -0.477123   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.503092D-01
-              MO Center= -5.3D-01,  2.6D-01, -8.4D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.493230D-01
+              MO Center= -2.5D-01,  5.9D-04, -1.1D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.616539   1 C  py               47     -0.566793  10 C  py        
-     4     -0.490379   1 C  py               46     -0.453251  10 C  px        
-    42      0.393674  10 C  px               23      0.351052   5 H  s         
-    51      0.337812  12 H  s                27     -0.335331   6 C  px        
-    15     -0.322962   2 C  s                 9     -0.313125   1 C  pz        
+    15      2.848083   2 C  s                 6     -1.137403   1 C  s         
+    45     -1.047645  10 C  s                 7     -0.933663   1 C  px        
+    47      0.920518  10 C  py               30     -0.684898   6 C  s         
+    16     -0.604864   2 C  px                8     -0.582252   1 C  py        
+    48     -0.512294  10 C  pz               18     -0.320781   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.449403D-01
+              MO Center=  2.6D-01, -1.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.802854   2 C  py                7      1.301838   1 C  px        
+    16      1.267190   2 C  px               32     -1.146759   6 C  py        
+     6      1.123178   1 C  s                37      1.116478   8 H  s         
+    45     -1.111369  10 C  s                47      1.113737  10 C  py        
+    35     -1.086810   7 H  s                18     -0.799263   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.357464D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.859669   6 C  s                16     -2.572113   2 C  px        
+    31     -2.390018   6 C  px               15     -2.324319   2 C  s         
+    18     -1.220096   2 C  pz               17      1.199532   2 C  py        
+    32      1.168161   6 C  py               33     -1.117218   6 C  pz        
+     8     -0.849828   1 C  py               46      0.813210  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.489692D-01
+              MO Center= -3.7D-01,  8.3D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.618696  10 C  px                8      0.571136   1 C  py        
+    42      0.468157  10 C  px                4     -0.446348   1 C  py        
+     9     -0.369715   1 C  pz               23      0.368135   5 H  s         
+    51      0.357097  12 H  s                27     -0.305150   6 C  px        
+     5      0.271217   1 C  pz               47     -0.267596  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.916814D-01
+              MO Center= -1.3D-01, -2.8D-01,  7.2D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.960170   1 C  px                3     -0.618276   1 C  px        
+    32     -0.608253   6 C  py               47      0.553325  10 C  py        
+    46     -0.427160  10 C  px               31     -0.411583   6 C  px        
+    16      0.402043   2 C  px               48     -0.397498  10 C  pz        
+    43     -0.366901  10 C  py               17      0.315880   2 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.014528D-01
+              MO Center=  3.2D-01, -2.3D-01,  1.2D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.574893   6 C  pz                9      0.545540   1 C  pz        
+    47      0.537980  10 C  py               33      0.485808   6 C  pz        
+    14     -0.440750   2 C  pz               48      0.349695  10 C  pz        
+    43     -0.303441  10 C  py               16     -0.289532   2 C  px        
+     7     -0.286913   1 C  px               13     -0.287604   2 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.106919D-01
+              MO Center=  3.9D-02,  1.8D-01, -8.4D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.817827  10 C  py               16      0.806239   2 C  px        
+    15     -0.707573   2 C  s                 7      0.627784   1 C  px        
+    48      0.629241  10 C  pz                8      0.602906   1 C  py        
+    43      0.538451  10 C  py               30     -0.482709   6 C  s         
+     3     -0.475557   1 C  px               18      0.467334   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.676621D-01
+              MO Center= -3.8D-01,  8.4D-02, -1.3D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.880803   1 C  pz               48     -0.878942  10 C  pz        
+     8      0.541620   1 C  py               44      0.522942  10 C  pz        
+     5     -0.513946   1 C  pz               47     -0.505947  10 C  py        
+    19      0.334197   3 H  s                38     -0.333455   9 H  s         
+     4     -0.324160   1 C  py               21     -0.313447   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.124565D-01
+              MO Center=  7.2D-01, -4.0D-01,  3.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.827191   6 C  pz               29     -0.721800   6 C  pz        
+    32      0.495092   6 C  py               28     -0.434728   6 C  py        
+    18     -0.421606   2 C  pz               14      0.391891   2 C  pz        
+    17     -0.340796   2 C  py               13      0.256095   2 C  py        
+    38     -0.251572   9 H  s                19     -0.244813   3 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.413612D-01
+              MO Center=  8.0D-02, -1.7D-01,  8.0D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.035952   2 C  py               47      0.798656  10 C  py        
+     7      0.647934   1 C  px               13     -0.642071   2 C  py        
+    16      0.602590   2 C  px               48     -0.483393  10 C  pz        
+     8      0.477711   1 C  py               18     -0.451545   2 C  pz        
+    34      0.416221   7 H  s                23      0.384717   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.498801D-01
+              MO Center=  1.2D+00, -6.4D-01,  5.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.673803   8 H  s                31      0.656228   6 C  px        
+    34     -0.553531   7 H  s                 7      0.545155   1 C  px        
+    12     -0.502469   2 C  px               30      0.495206   6 C  s         
+    27     -0.467445   6 C  px               46      0.343730  10 C  px        
+    16      0.305404   2 C  px               33      0.302944   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.994291D-01
+              MO Center= -9.0D-02,  6.3D-03, -1.6D-02, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.662401   2 C  px               30     -1.388053   6 C  s         
+    18      1.246288   2 C  pz               46     -1.027417  10 C  px        
+     9     -0.907888   1 C  pz                6      0.790052   1 C  s         
+    45      0.761262  10 C  s                 8      0.654039   1 C  py        
+    24      0.577631   5 H  s                52      0.567625  12 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.314313D-01
+              MO Center= -1.3D-01, -1.8D-02, -9.4D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.110546  10 C  pz                9      0.998257   1 C  pz        
+     8      0.977206   1 C  py               18     -0.937948   2 C  pz        
+    17     -0.919230   2 C  py               16      0.811230   2 C  px        
+    47      0.738281  10 C  py               46     -0.647124  10 C  px        
+    50     -0.648339  11 H  s                22     -0.638617   4 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.729979D-01
+              MO Center= -5.6D-01,  1.8D-01, -3.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.957488   2 C  px               30     -0.773597   6 C  s         
+    18      0.524456   2 C  pz               38      0.498613   9 H  s         
+    19      0.492703   3 H  s                21      0.485765   4 H  s         
+    46     -0.485972  10 C  px               49      0.485989  11 H  s         
+     8      0.469351   1 C  py               17     -0.471631   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.938291D-01
+              MO Center=  1.3D-01, -1.3D-01,  2.9D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.319116  10 C  px               17     -1.049575   2 C  py        
+     8      0.917053   1 C  py               52     -0.777384  12 H  s         
+    16     -0.772878   2 C  px               24      0.768924   5 H  s         
+     9     -0.729218   1 C  pz                6     -0.714577   1 C  s         
+    35      0.710797   7 H  s                37     -0.704945   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043279D+00
+              MO Center= -7.0D-01,  2.2D-01, -3.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.713103   3 H  s                18      0.687431   2 C  pz        
+    39      0.642424   9 H  s                50     -0.631491  11 H  s         
+    19     -0.585206   3 H  s                22     -0.576284   4 H  s         
+    38     -0.569760   9 H  s                21      0.540933   4 H  s         
+    49      0.543004  11 H  s                14     -0.384583   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.052786D+00
+              MO Center=  8.8D-01, -5.3D-01,  4.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.452535   6 C  py               35      1.305723   7 H  s         
+    37     -1.271563   8 H  s                31      0.919206   6 C  px        
+    46     -0.772236  10 C  px               28     -0.723962   6 C  py        
+    33     -0.608710   6 C  pz                8     -0.576472   1 C  py        
+    22      0.548971   4 H  s                24     -0.514162   5 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077816D+00
+              MO Center= -9.5D-01,  3.4D-01, -6.2D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.010209   9 H  s                20      1.004965   3 H  s         
+    50      0.913710  11 H  s                22     -0.897705   4 H  s         
+    38      0.628657   9 H  s                19     -0.611856   3 H  s         
+     9      0.588376   1 C  pz               48     -0.561569  10 C  pz        
+    49     -0.545159  11 H  s                21      0.533995   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.087108D+00
+              MO Center= -1.4D-01, -1.5D-01,  8.1D-02, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.807948   5 H  s                51     -0.729365  12 H  s         
+    24     -0.627042   5 H  s                32     -0.588867   6 C  py        
+    52      0.531063  12 H  s                17     -0.491609   2 C  py        
+    31     -0.449679   6 C  px               46      0.443835  10 C  px        
+    16     -0.412508   2 C  px                7     -0.396533   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110644D+00
+              MO Center=  3.6D-01, -1.6D-01,  1.3D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.940278  12 H  s                24      0.930077   5 H  s         
+    51     -0.788485  12 H  s                23     -0.725101   5 H  s         
+    31      0.681476   6 C  px               37     -0.660422   8 H  s         
+    35     -0.603727   7 H  s                27     -0.417822   6 C  px        
+    30      0.386712   6 C  s                 6     -0.356421   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.146446D+00
+              MO Center= -6.6D-01,  3.3D-01, -3.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.860611  12 H  s                 8      0.798223   1 C  py        
+    47      0.772837  10 C  py               24      0.760563   5 H  s         
+    46      0.636398  10 C  px               45      0.578997  10 C  s         
+     6     -0.543744   1 C  s                50     -0.502196  11 H  s         
+    21     -0.497210   4 H  s                49      0.495419  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167315D+00
+              MO Center=  2.3D-01, -2.0D-01,  1.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.738567   2 C  px               30     -1.656725   6 C  s         
+    31      1.389736   6 C  px               17     -1.346703   2 C  py        
+    18      1.322590   2 C  pz               35     -0.719107   7 H  s         
+    15      0.714457   2 C  s                37     -0.716750   8 H  s         
+    45      0.691277  10 C  s                 6      0.686815   1 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.423816D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.292086   6 C  s                26     -1.248864   6 C  s         
+    11     -0.930873   2 C  s                15      0.904275   2 C  s         
+    16     -0.806376   2 C  px               37     -0.614597   8 H  s         
+    35     -0.596173   7 H  s                41     -0.543469  10 C  s         
+     2     -0.540182   1 C  s                45      0.525533  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.511783D+00
+              MO Center=  6.4D-01, -4.2D-01,  3.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.088761   2 C  py               32     -2.202876   6 C  py        
+    16      2.190640   2 C  px               31     -1.422023   6 C  px        
+    45     -1.426109  10 C  s                 6      1.342173   1 C  s         
+    18     -1.347813   2 C  pz               33      0.983266   6 C  pz        
+     7      0.861838   1 C  px               35     -0.763922   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742186D+00
+              MO Center=  4.5D-01, -2.6D-01,  1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.723051   6 C  s                 6     -1.958427   1 C  s         
+    45     -1.857408  10 C  s                15     -1.787041   2 C  s         
+    16     -1.727756   2 C  px               26     -1.310328   6 C  s         
+    41      0.960235  10 C  s                 2      0.927548   1 C  s         
+    31     -0.909667   6 C  px               18     -0.726576   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.911614D+00
+              MO Center=  4.5D-02, -8.0D-02,  2.1D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.940080   2 C  s                45     -2.743771  10 C  s         
+     6     -2.626232   1 C  s                30     -2.181646   6 C  s         
+    11     -1.624176   2 C  s                41      0.973533  10 C  s         
+     2      0.936057   1 C  s                 7     -0.602099   1 C  px        
+    31      0.569951   6 C  px               52      0.500929  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.035225D+00
+              MO Center= -5.3D-01,  1.4D-01, -2.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.106128   1 C  s                45     -3.984274  10 C  s         
+    17      2.204281   2 C  py               16      1.610885   2 C  px        
+     2     -1.512221   1 C  s                41      1.471894  10 C  s         
+    18     -0.960833   2 C  pz               32     -0.870270   6 C  py        
+     7      0.761083   1 C  px               47      0.709680  10 C  py        
 
 
  center of mass
  --------------
- x =   0.02881218 y =  -0.00543108 z =   0.13428024
+ x =   0.16301737 y =  -0.23733184 z =   0.08762310
 
  moments of inertia (a.u.)
  ------------------
-         195.349955014111         -13.954559781737          -7.188075035894
-         -13.954559781737         222.918266112251          43.390478179868
-          -7.188075035894          43.390478179868         369.215939365186
+         215.519144719287         -22.386841746646         -23.615990843669
+         -22.386841746646         251.239077520887          78.829003873128
+         -23.615990843669          78.829003873128         341.555526875742
 
      Multipole analysis of the density
      ---------------------------------
@@ -97377,19 +169430,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.199756     -0.045245     -0.045245     -0.109266
-     1   0 1 0      0.012652     -0.045882     -0.045882      0.104415
-     1   0 0 1     -0.135705     -1.794496     -1.794496      3.453286
+     1   1 0 0     -0.158936     -2.111227     -2.111227      4.063518
+     1   0 1 0      0.064165      3.555602      3.555602     -7.047039
+     1   0 0 1     -0.105935     -1.098427     -1.098427      2.090918
 
-     2   2 0 0    -19.099689    -73.735228    -73.735228    128.370768
-     2   1 1 0      0.329931     -4.829455     -4.829455      9.988842
-     2   1 0 1     -0.301268     -2.038221     -2.038221      3.775174
-     2   0 2 0    -19.326461    -65.257768    -65.257768    111.189075
-     2   0 1 1      0.116255     13.343477     13.343477    -26.570698
-     2   0 0 2    -21.168580    -20.198818    -20.198818     19.229057
+     2   2 0 0    -19.103003    -71.054829    -71.054829    123.006654
+     2   1 1 0      0.268612     -6.883342     -6.883342     14.035296
+     2   1 0 1      0.169653     -7.154347     -7.154347     14.478348
+     2   0 2 0    -19.386422    -60.963954    -60.963954    102.541487
+     2   0 1 1     -0.796757     24.717509     24.717509    -50.231776
+     2   0 0 2    -20.415409    -31.964413    -31.964413     43.513416
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -97410,28 +169524,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.424647  -1.317093   0.302145   -0.002219   0.002866  -0.006292
-   2 C       0.160517  -0.064528   0.441560   -0.002171   0.006329  -0.013784
-   3 H      -2.972842  -1.790408  -1.663376   -0.006371  -0.002650  -0.004395
-   4 H      -3.920310  -0.072836   1.029262   -0.002974   0.002373  -0.003086
-   5 H      -2.351017  -3.060254   1.387227    0.005932   0.005280  -0.001978
-   6 C       2.380455  -1.250303   0.578879    0.002295   0.002030  -0.015893
-   7 H       2.510436  -3.200124   1.149789   -0.004309   0.006332   0.003363
-   8 H       4.098033  -0.158493   0.221474    0.000449   0.007341  -0.005659
-   9 H       0.359552   1.449029  -2.412887    0.016664  -0.052587   0.028382
-  10 C       0.173511   2.563100  -0.642631   -0.003711   0.009238  -0.000699
-  11 H      -1.476009   3.714772  -0.063558   -0.003686   0.009071   0.019416
-  12 H       1.903876   3.635672  -0.274360    0.000100   0.004377   0.000623
+   1 C      -2.248756  -1.561746   0.361589   -0.000012   0.000332   0.000216
+   2 C       0.319404  -0.308799   0.203168   -0.000889   0.000111   0.000575
+   3 H      -2.920517  -2.007945  -1.549488    0.000997   0.000783   0.000389
+   4 H      -3.642043  -0.282438   1.213824   -0.000334   0.000018  -0.000644
+   5 H      -2.182109  -3.308424   1.462848   -0.000038   0.000239  -0.000327
+   6 C       2.412914  -1.314949   1.187145   -0.000578   0.000085   0.000685
+   7 H       2.417256  -3.109559   2.185655    0.001458  -0.001111  -0.000151
+   8 H       4.229502  -0.382744   0.978331   -0.000197   0.000181  -0.000863
+   9 H      -0.173311   1.783180  -3.252725    0.000324  -0.000425   0.000416
+  10 C       0.363712   2.143464  -1.280697   -0.000291  -0.000244   0.000345
+  11 H      -0.991009   3.512425  -0.512693    0.000482   0.000337  -0.000771
+  12 H       2.242107   3.000648  -1.262056   -0.000921  -0.000306   0.000130
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     7
- neb: final energy  -156.32930523924057     
+ neb: final energy  -156.37300774299064     
  neb: running bead                     8
 
                                  NWChem DFT Module
@@ -97441,6 +169555,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -97457,9 +169581,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -97488,7 +169612,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -97500,319 +169624,571 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    694.9
-   Time prior to 1st pass:    694.9
+   Time after variat. SCF:    113.5
+   Time prior to 1st pass:    113.5
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214733
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.924D+05 #integrals = 8.813D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1145156
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3641950855 -2.76D+02  9.83D-07  6.88D-10   695.5
- d= 0,ls=0.0,diis     2   -156.3641950853  2.28D-10  6.45D-07  2.40D-09   695.8
- d= 0,ls=0.0,diis     3   -156.3641950856 -3.20D-10  3.28D-08  4.45D-12   696.1
- d= 0,ls=0.0,diis     4   -156.3641950856  1.14D-13  2.42D-09  8.40D-15   696.4
- d= 0,ls=0.0,diis     5   -156.3641950856  2.27D-13  5.35D-10  7.48D-16   696.7
-  Singularity in Pulay matrix. Error and Fock matrices removed. 
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3641950856 -7.39D-13  1.65D-10  5.20D-17   697.0
- d= 0,ls=0.0,diis     7   -156.3641950856  2.27D-13  2.52D-11  4.87D-19   697.3
+ d= 0,ls=0.0,diis     1   -156.3731320984 -2.76D+02  4.68D-06  1.32D-08   113.6
+ d= 0,ls=0.0,diis     2   -156.3731320941  4.30D-09  2.87D-06  4.58D-08   113.6
 
 
-         Total DFT energy =     -156.364195085594
-      One electron energy =     -445.685857486155
-           Coulomb energy =      194.114396295454
-    Exchange-Corr. energy =      -24.594022269400
- Nuclear repulsion energy =      119.801288374508
+         Total DFT energy =     -156.373132094099
+      One electron energy =     -444.620971790349
+           Coulomb energy =      193.576286113921
+    Exchange-Corr. energy =      -24.590021411663
+ Nuclear repulsion energy =      119.261574993992
 
- Numeric. integr. density =       31.999984657754
+ Numeric. integr. density =       31.999994709180
 
-     Total iterative time =      2.5s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009993D+01
-              MO Center=  1.3D+00, -6.5D-01,  3.4D-01, r^2= 3.1D-02
+ Vector    1  Occ=2.000000D+00  E=-1.013004D+01
+              MO Center=  1.7D-01, -1.7D-01,  9.9D-02, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985131   6 C  s         
+    10      0.985521   2 C  s                11      0.109948   2 C  s         
+    15     -0.094838   2 C  s                30      0.033002   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.074756D-01
-              MO Center=  6.0D-02,  4.9D-02,  3.6D-02, r^2= 1.8D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011292D+01
+              MO Center= -7.9D-01, -2.7D-01, -6.0D-02, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.338415   2 C  s                45      0.250860  10 C  s         
-     6      0.223775   1 C  s                30      0.189009   6 C  s         
-    11      0.169116   2 C  s                10     -0.162037   2 C  s         
+     1      0.833058   1 C  s                40     -0.528527  10 C  s         
+     2      0.096287   1 C  s                 6     -0.084149   1 C  s         
+    41     -0.062208  10 C  s                45      0.057242  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.908539D-01
-              MO Center= -7.4D-01, -1.1D-01,  1.9D-03, r^2= 2.6D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011236D+01
+              MO Center= -2.0D-01,  5.7D-01, -4.3D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.535046   1 C  s                45     -0.355168  10 C  s         
-     1     -0.175552   1 C  s                 2      0.166298   1 C  s         
+    40      0.832405  10 C  s                 1      0.527515   1 C  s         
+    41      0.093755  10 C  s                45     -0.075269  10 C  s         
+     2      0.058300   1 C  s                 6     -0.044045   1 C  s         
+    10      0.027164   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.770868D-01
-              MO Center=  4.9D-01,  1.5D-01,  2.4D-02, r^2= 2.6D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010181D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.3D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.411119   6 C  s                45     -0.403277  10 C  s         
-    26      0.168415   6 C  s                25     -0.160722   6 C  s         
+    25      0.985078   6 C  s                26      0.106418   6 C  s         
+    30     -0.080869   6 C  s                15      0.025123   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.171417D-01
-              MO Center=  3.7D-01, -1.5D-01,  1.2D-01, r^2= 3.5D+00
+ Vector    5  Occ=2.000000D+00  E=-8.029792D-01
+              MO Center=  1.1D-01, -1.4D-01,  5.6D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.476112   2 C  s                30     -0.286180   6 C  s         
-    45     -0.198999  10 C  s                 6     -0.185693   1 C  s         
-    27     -0.183547   6 C  px               43     -0.155989  10 C  py        
+    15      0.333042   2 C  s                 6      0.240481   1 C  s         
+    45      0.239181  10 C  s                30      0.198385   6 C  s         
+    11      0.171713   2 C  s                10     -0.162020   2 C  s         
+    26      0.113229   6 C  s                25     -0.102564   6 C  s         
+     1     -0.099790   1 C  s                40     -0.099910  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.524472D-01
-              MO Center=  3.6D-01, -1.6D-01,  1.5D-01, r^2= 3.3D+00
+ Vector    6  Occ=2.000000D+00  E=-6.902651D-01
+              MO Center= -4.8D-01,  7.5D-02, -2.0D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.252686   6 C  py               34     -0.165392   7 H  s         
-     3     -0.163448   1 C  px               32      0.159524   6 C  py        
-    42      0.150275  10 C  px        
+     6      0.475099   1 C  s                45     -0.448170  10 C  s         
+     1     -0.155712   1 C  s                 2      0.147235   1 C  s         
+    40      0.146808  10 C  s                41     -0.138609  10 C  s         
+    13     -0.106121   2 C  py               23      0.095171   5 H  s         
+    51     -0.091476  12 H  s                19      0.087737   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.435397D-01
-              MO Center=  6.4D-02, -2.9D-02,  1.0D-01, r^2= 3.5D+00
+ Vector    7  Occ=2.000000D+00  E=-6.786300D-01
+              MO Center=  4.3D-01, -2.2D-01,  1.6D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.209078   1 C  py               27      0.201070   6 C  px        
-    42     -0.161592  10 C  px               12     -0.160169   2 C  px        
-    23     -0.154637   5 H  s                43     -0.152182  10 C  py        
-     8      0.151256   1 C  py        
+    30      0.416703   6 C  s                45     -0.313418  10 C  s         
+     6     -0.268847   1 C  s                26      0.172913   6 C  s         
+    25     -0.163974   6 C  s                12      0.158612   2 C  px        
+    40      0.102385  10 C  s                41     -0.098351  10 C  s         
+    34      0.095202   7 H  s                36      0.094438   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.344193D-01
-              MO Center= -4.8D-01,  4.1D-01, -2.4D-01, r^2= 2.8D+00
+ Vector    8  Occ=2.000000D+00  E=-5.207804D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.249814  10 C  pz                5      0.180376   1 C  pz        
-    48      0.179321  10 C  pz               38     -0.177418   9 H  s         
-    39     -0.159412   9 H  s         
+    15      0.463727   2 C  s                30     -0.282873   6 C  s         
+     6     -0.187715   1 C  s                45     -0.184914  10 C  s         
+    27     -0.177339   6 C  px                3      0.140140   1 C  px        
+    43     -0.140266  10 C  py               11      0.138812   2 C  s         
+    10     -0.134493   2 C  s                34     -0.127281   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.858869D-01
-              MO Center= -9.2D-01,  6.4D-02, -2.7D-01, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.515052D-01
+              MO Center=  4.4D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.306624   1 C  pz                9      0.245181   1 C  pz        
-    19     -0.205970   3 H  s                44     -0.200859  10 C  pz        
-    20     -0.193909   3 H  s                48     -0.160020  10 C  pz        
-    38      0.152746   9 H  s         
+    28      0.216628   6 C  py                3     -0.174629   1 C  px        
+    13      0.159072   2 C  py               34     -0.146868   7 H  s         
+    32      0.139933   6 C  py               36      0.139897   8 H  s         
+    27      0.137969   6 C  px               12      0.121093   2 C  px        
+    42      0.121350  10 C  px               35     -0.118512   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.719116D-01
-              MO Center= -3.3D-01, -3.9D-01,  2.4D-01, r^2= 3.7D+00
+ Vector   10  Occ=2.000000D+00  E=-4.437821D-01
+              MO Center=  1.6D-01, -1.9D-01,  1.0D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.221492   1 C  py               27     -0.203347   6 C  px        
-     3     -0.189092   1 C  px                8      0.178931   1 C  py        
-    23     -0.176029   5 H  s                21      0.166166   4 H  s         
-    22      0.163223   4 H  s                24     -0.162937   5 H  s         
-    36     -0.153595   8 H  s                37     -0.152039   8 H  s         
+     4      0.197325   1 C  py               12     -0.188014   2 C  px        
+    27      0.186882   6 C  px               42     -0.186910  10 C  px        
+    23     -0.153604   5 H  s                51     -0.147558  12 H  s         
+     8      0.141250   1 C  py               46     -0.137365  10 C  px        
+    30      0.124984   6 C  s                16     -0.124277   2 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.617471D-01
-              MO Center=  9.6D-02,  7.3D-01, -9.4D-02, r^2= 2.9D+00
+ Vector   11  Occ=2.000000D+00  E=-4.299570D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.0D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.278101  10 C  px               12     -0.236060   2 C  px        
-    46      0.229607  10 C  px               51      0.184477  12 H  s         
-    52      0.183480  12 H  s                 3      0.171051   1 C  px        
-    27      0.161734   6 C  px               50     -0.160093  11 H  s         
-    49     -0.151979  11 H  s         
+     5      0.211609   1 C  pz               44      0.211471  10 C  pz        
+     9      0.155679   1 C  pz               48      0.156184  10 C  pz        
+    38     -0.139757   9 H  s                19     -0.138754   3 H  s         
+    21      0.135491   4 H  s                14      0.134668   2 C  pz        
+    49      0.134319  11 H  s                 4      0.128734   1 C  py        
 
- Vector   15  Occ=2.000000D+00  E=-3.310915D-01
-              MO Center=  1.9D-01, -5.8D-02,  8.7D-02, r^2= 3.1D+00
+ Vector   12  Occ=2.000000D+00  E=-3.841676D-01
+              MO Center= -7.3D-01,  2.6D-01, -3.9D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.276367   2 C  py               43     -0.238159  10 C  py        
-    17      0.189490   2 C  py               47     -0.183849  10 C  py        
-     4     -0.172114   1 C  py               28     -0.167862   6 C  py        
-    35      0.163541   7 H  s                 3     -0.159838   1 C  px        
+     5      0.239257   1 C  pz               44     -0.235073  10 C  pz        
+     9      0.191440   1 C  pz               48     -0.187826  10 C  pz        
+    38      0.166729   9 H  s                19     -0.164068   3 H  s         
+    21      0.158803   4 H  s                49     -0.156122  11 H  s         
+    39      0.151661   9 H  s                20     -0.148919   3 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.385335D-01
-              MO Center=  5.6D-01, -2.7D-01,  1.9D-01, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.691856D-01
+              MO Center=  5.3D-02, -9.4D-02,  3.7D-02, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.366391   6 C  pz               29      0.338800   6 C  pz        
-    18      0.314225   2 C  pz               14      0.298051   2 C  pz        
+    42      0.245290  10 C  px                4      0.195995   1 C  py        
+    46      0.193020  10 C  px               51      0.174652  12 H  s         
+    23     -0.173347   5 H  s                24     -0.163967   5 H  s         
+    52      0.164775  12 H  s                 8      0.154576   1 C  py        
+    28     -0.153917   6 C  py                5     -0.129612   1 C  pz        
 
- Vector   17  Occ=0.000000D+00  E= 3.258833D-02
-              MO Center=  4.5D-01, -2.7D-01,  1.7D-01, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.650441D-01
+              MO Center= -8.0D-02, -2.4D-02, -3.9D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.606796   6 C  pz               18      0.579566   2 C  pz        
-    20      0.392948   3 H  s                14      0.357560   2 C  pz        
-    39      0.346065   9 H  s                29     -0.318276   6 C  pz        
-    17      0.181152   2 C  py               32     -0.169134   6 C  py        
-     6     -0.154958   1 C  s         
+    12      0.228869   2 C  px               27     -0.205851   6 C  px        
+     3     -0.203649   1 C  px               42     -0.180453  10 C  px        
+     7     -0.157227   1 C  px               46     -0.154542  10 C  px        
+    16      0.143967   2 C  px               50      0.115199  11 H  s         
+    31     -0.113230   6 C  px               22      0.110979   4 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.172077D-01
-              MO Center= -3.3D-01,  2.5D-01, -9.0D-02, r^2= 6.1D+00
+ Vector   15  Occ=2.000000D+00  E=-3.342920D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.251686   1 C  s                45      1.168665  10 C  s         
-    22     -0.718728   4 H  s                50     -0.650489  11 H  s         
-    52     -0.635671  12 H  s                24     -0.626544   5 H  s         
-    30      0.613485   6 C  s                39     -0.609762   9 H  s         
-    20     -0.582092   3 H  s                37     -0.570766   8 H  s         
+    13      0.227387   2 C  py               43     -0.219158  10 C  py        
+     3     -0.203748   1 C  px               47     -0.171209  10 C  py        
+    12      0.157355   2 C  px                7     -0.156106   1 C  px        
+    17      0.156680   2 C  py               35      0.153621   7 H  s         
+    37     -0.153977   8 H  s                 4     -0.151139   1 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.584503D-01
-              MO Center=  1.9D-03,  5.0D-01, -3.8D-02, r^2= 5.6D+00
+ Vector   16  Occ=2.000000D+00  E=-2.416055D-01
+              MO Center=  5.9D-01, -3.7D-01,  2.9D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.915219  12 H  s                46     -0.811372  10 C  px        
-    37      0.704959   8 H  s                50     -0.699275  11 H  s         
-    22     -0.678933   4 H  s                24      0.660931   5 H  s         
-    39     -0.591641   9 H  s                30     -0.513469   6 C  s         
-     7     -0.501448   1 C  px                8      0.465382   1 C  py        
+    33      0.325858   6 C  pz               29      0.300505   6 C  pz        
+    18      0.266994   2 C  pz               14      0.262746   2 C  pz        
+    32      0.185103   6 C  py               28      0.171371   6 C  py        
+    13      0.155803   2 C  py               17      0.154836   2 C  py        
+    20      0.126539   3 H  s                39      0.126974   9 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.687261D-01
-              MO Center=  3.4D-01, -6.5D-01,  3.1D-01, r^2= 5.1D+00
+ Vector   17  Occ=0.000000D+00  E= 3.554331D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.144605   7 H  s                32      0.774861   6 C  py        
-    24      0.740887   5 H  s                37     -0.738777   8 H  s         
-     8      0.665729   1 C  py               50      0.438485  11 H  s         
-    22     -0.421588   4 H  s                 6      0.385358   1 C  s         
-    52     -0.350464  12 H  s                17      0.321074   2 C  py        
+    33     -0.549369   6 C  pz               18      0.522501   2 C  pz        
+    14      0.319227   2 C  pz               32     -0.314032   6 C  py        
+    17      0.311503   2 C  py               29     -0.293956   6 C  pz        
+    39      0.276286   9 H  s                20      0.273362   3 H  s         
+    22     -0.249990   4 H  s                50     -0.243215  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.804352D-01
-              MO Center=  2.1D-03, -1.9D-01, -1.7D-01, r^2= 5.8D+00
+ Vector   18  Occ=0.000000D+00  E= 1.200038D-01
+              MO Center= -1.9D-01,  2.7D-02, -1.1D-01, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.087255   6 C  s                37     -0.847652   8 H  s         
-    20      0.807211   3 H  s                 6     -0.737089   1 C  s         
-    24      0.711111   5 H  s                39      0.672414   9 H  s         
-    50     -0.641085  11 H  s                35     -0.577415   7 H  s         
-     8      0.553991   1 C  py               22     -0.479973   4 H  s         
+     6      1.244255   1 C  s                45      1.231867  10 C  s         
+    52     -0.695384  12 H  s                24     -0.681559   5 H  s         
+    30      0.660979   6 C  s                22     -0.635213   4 H  s         
+    20     -0.625986   3 H  s                50     -0.627802  11 H  s         
+    39     -0.617206   9 H  s                37     -0.537795   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.834328D-01
-              MO Center= -7.2D-01,  3.8D-01, -3.8D-01, r^2= 5.6D+00
+ Vector   19  Occ=0.000000D+00  E= 1.580833D-01
+              MO Center= -1.7D-01,  1.6D-01, -1.6D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.675421   1 C  s                45     -1.633320  10 C  s         
-    39      1.076366   9 H  s                22     -0.854128   4 H  s         
-    20     -0.731554   3 H  s                52      0.693483  12 H  s         
-    24     -0.682300   5 H  s                50      0.518748  11 H  s         
-    48      0.411900  10 C  pz                7     -0.269739   1 C  px        
+    52      0.824054  12 H  s                46     -0.807369  10 C  px        
+    24      0.745738   5 H  s                50     -0.685263  11 H  s         
+    39     -0.667391   9 H  s                22     -0.652105   4 H  s         
+    20     -0.607451   3 H  s                37      0.536461   8 H  s         
+     8      0.508105   1 C  py                7     -0.445050   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.025320D-01
-              MO Center= -1.9D-01, -3.1D-01,  1.3D-01, r^2= 5.8D+00
+ Vector   20  Occ=0.000000D+00  E= 1.662362D-01
+              MO Center=  5.3D-01, -5.1D-01,  3.7D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.309307   6 C  s                20     -0.903406   3 H  s         
-     9     -0.887960   1 C  pz               35     -0.838534   7 H  s         
-    22      0.773577   4 H  s                45     -0.732239  10 C  s         
-    37     -0.648128   8 H  s                52      0.557799  12 H  s         
-    24      0.510551   5 H  s                50      0.497749  11 H  s         
+    35      1.012572   7 H  s                37     -0.898547   8 H  s         
+    32      0.661823   6 C  py               24      0.573357   5 H  s         
+     6      0.551993   1 C  s                45     -0.551643  10 C  s         
+     8      0.528156   1 C  py               52     -0.429475  12 H  s         
+    20     -0.414682   3 H  s                22     -0.416236   4 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.077173D-01
-              MO Center= -6.6D-01,  6.9D-01, -3.8D-01, r^2= 4.7D+00
+ Vector   21  Occ=0.000000D+00  E= 1.834327D-01
+              MO Center= -5.9D-01,  1.2D-01, -2.8D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50     -1.091156  11 H  s                39      1.011544   9 H  s         
-    20     -0.913111   3 H  s                48      0.910734  10 C  pz        
-     9     -0.781530   1 C  pz               22      0.624748   4 H  s         
-    45      0.592646  10 C  s                52     -0.529463  12 H  s         
-    47      0.452158  10 C  py               24      0.380492   5 H  s         
+     6      1.670637   1 C  s                45     -1.601028  10 C  s         
+    24     -0.863466   5 H  s                52      0.777979  12 H  s         
+    39      0.773826   9 H  s                20     -0.768208   3 H  s         
+    22     -0.739348   4 H  s                50      0.727846  11 H  s         
+     7     -0.306655   1 C  px               47     -0.299713  10 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.326534D-01
-              MO Center=  6.4D-02,  5.8D-02,  2.2D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.934695D-01
+              MO Center=  8.6D-01, -5.1D-01,  2.8D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.958592   5 H  s                52     -0.963192  12 H  s         
-    46      0.848296  10 C  px               35     -0.833148   7 H  s         
-     8      0.794908   1 C  py               22     -0.759846   4 H  s         
-    50      0.720977  11 H  s                15     -0.649826   2 C  s         
-    37      0.646990   8 H  s                45      0.583320  10 C  s         
+    30      1.679864   6 C  s                35     -1.010995   7 H  s         
+    37     -0.984908   8 H  s                45     -0.827923  10 C  s         
+    52      0.670871  12 H  s                 6     -0.664013   1 C  s         
+    24      0.647722   5 H  s                39      0.533115   9 H  s         
+    20      0.399850   3 H  s                 8      0.368597   1 C  py        
 
- Vector   26  Occ=0.000000D+00  E= 2.564895D-01
-              MO Center= -3.5D-01,  8.3D-02, -5.9D-02, r^2= 3.7D+00
+ Vector   23  Occ=0.000000D+00  E= 1.981781D-01
+              MO Center= -6.0D-01,  1.1D-01, -1.4D-01, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.806685   2 C  s                 6     -1.127859   1 C  s         
-     7     -1.055201   1 C  px               45     -1.018039  10 C  s         
-    47      0.994272  10 C  py               30     -0.741609   6 C  s         
-    16     -0.636477   2 C  px               46      0.448670  10 C  px        
-    52     -0.450294  12 H  s                 8     -0.445809   1 C  py        
+    22     -0.911891   4 H  s                20      0.899130   3 H  s         
+    50     -0.862125  11 H  s                 9      0.854618   1 C  pz        
+    30     -0.760029   6 C  s                39      0.754595   9 H  s         
+    48      0.731241  10 C  pz               35      0.475626   7 H  s         
+    47      0.441017  10 C  py                8      0.409534   1 C  py        
 
- Vector   27  Occ=0.000000D+00  E= 3.438748D-01
-              MO Center=  2.8D-01,  3.4D-02,  3.7D-02, r^2= 4.8D+00
+ Vector   24  Occ=0.000000D+00  E= 2.041826D-01
+              MO Center= -8.7D-01,  4.2D-01, -5.1D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.857551   2 C  py               32     -1.300751   6 C  py        
-    47      1.264255  10 C  py               16      1.234573   2 C  px        
-     7      1.223644   1 C  px               37      1.178364   8 H  s         
-    45     -1.169343  10 C  s                35     -1.039114   7 H  s         
-     6      1.022663   1 C  s                31     -0.587182   6 C  px        
+    50      1.034258  11 H  s                39     -1.021392   9 H  s         
+    20      0.965146   3 H  s                22     -0.945298   4 H  s         
+    48     -0.812881  10 C  pz                9      0.768430   1 C  pz        
+    47     -0.520230  10 C  py                8      0.449746   1 C  py        
+    44     -0.209525  10 C  pz                5      0.200288   1 C  pz        
 
- Vector   28  Occ=0.000000D+00  E= 4.194717D-01
-              MO Center=  1.0D+00, -5.1D-01,  2.9D-01, r^2= 3.3D+00
+ Vector   25  Occ=0.000000D+00  E= 2.354020D-01
+              MO Center=  2.6D-01, -1.2D-01,  1.0D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.929401   6 C  s                16      2.720943   2 C  px        
-    31      2.443647   6 C  px               15      2.277019   2 C  s         
-    17     -1.360744   2 C  py               32     -1.316683   6 C  py        
-     8      0.907723   1 C  py               46     -0.768974  10 C  px        
-    52      0.587400  12 H  s                 6      0.552956   1 C  s         
+    52     -1.077422  12 H  s                24      1.029859   5 H  s         
+    46      0.880125  10 C  px               37      0.763812   8 H  s         
+    35     -0.716295   7 H  s                 8      0.602473   1 C  py        
+    22     -0.536154   4 H  s                 7     -0.516041   1 C  px        
+    50      0.506889  11 H  s                32     -0.481857   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.528193D-01
-              MO Center= -4.4D-01,  1.6D-01, -4.0D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.492373D-01
+              MO Center= -2.4D-01,  6.9D-03, -1.1D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.579361   1 C  py               46     -0.496511  10 C  px        
-     4     -0.465430   1 C  py               42      0.403349  10 C  px        
-    47     -0.395633  10 C  py               27     -0.380971   6 C  px        
-    23      0.371207   5 H  s                51      0.335408  12 H  s         
-    31      0.292273   6 C  px                7     -0.290057   1 C  px        
+    15      2.848248   2 C  s                 6     -1.123905   1 C  s         
+    45     -1.058510  10 C  s                47      0.927816  10 C  py        
+     7     -0.921618   1 C  px               30     -0.687097   6 C  s         
+    16     -0.601409   2 C  px                8     -0.592225   1 C  py        
+    48     -0.513978  10 C  pz               18     -0.310841   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.449691D-01
+              MO Center=  2.6D-01, -2.0D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.806948   2 C  py                7      1.303726   1 C  px        
+    16      1.268308   2 C  px               32     -1.145493   6 C  py        
+     6      1.125064   1 C  s                37      1.113072   8 H  s         
+    45     -1.116286  10 C  s                47      1.114060  10 C  py        
+    35     -1.091731   7 H  s                18     -0.799983   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.361394D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.857089   6 C  s                16     -2.560286   2 C  px        
+    31     -2.385843   6 C  px               15     -2.327585   2 C  s         
+    18     -1.232784   2 C  pz               17      1.201944   2 C  py        
+    32      1.156584   6 C  py               33     -1.138809   6 C  pz        
+     8     -0.845567   1 C  py               46      0.813463  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.488273D-01
+              MO Center= -3.7D-01,  8.7D-02, -1.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.624192  10 C  px                8      0.575773   1 C  py        
+    42      0.470325  10 C  px                4     -0.449890   1 C  py        
+     9     -0.365451   1 C  pz               23      0.366292   5 H  s         
+    51      0.358544  12 H  s                27     -0.299278   6 C  px        
+     5      0.270188   1 C  pz               47     -0.264721  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.919868D-01
+              MO Center= -9.7D-02, -2.3D-01,  5.3D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.938265   1 C  px               32     -0.606551   6 C  py        
+     3     -0.600797   1 C  px               47      0.585387  10 C  py        
+    31     -0.416387   6 C  px               46     -0.414222  10 C  px        
+    48     -0.414039  10 C  pz               43     -0.387964  10 C  py        
+    16      0.366824   2 C  px               17      0.336110   2 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.017657D-01
+              MO Center=  3.4D-01, -2.5D-01,  1.5D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.565910   6 C  pz                9      0.533933   1 C  pz        
+    33      0.486023   6 C  pz               14     -0.456193   2 C  pz        
+    47      0.454680  10 C  py               48      0.407422  10 C  pz        
+    13     -0.289613   2 C  py                5     -0.267911   1 C  pz        
+    32      0.266844   6 C  py               28     -0.260933   6 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.104447D-01
+              MO Center= -8.7D-03,  1.4D-01, -9.0D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.843820   2 C  px               47     -0.842322  10 C  py        
+    15     -0.717121   2 C  s                 7      0.680417   1 C  px        
+     8      0.595155   1 C  py               48      0.585198  10 C  pz        
+    43      0.550245  10 C  py                3     -0.509966   1 C  px        
+    30     -0.500682   6 C  s                18      0.467645   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.678463D-01
+              MO Center= -3.7D-01,  8.1D-02, -1.4D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.883360   1 C  pz               48     -0.880624  10 C  pz        
+     8      0.535614   1 C  py               44      0.520481  10 C  pz        
+     5     -0.515264   1 C  pz               47     -0.511905  10 C  py        
+    19      0.330066   3 H  s                38     -0.329067   9 H  s         
+     4     -0.317676   1 C  py               21     -0.316959   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.127894D-01
+              MO Center=  7.2D-01, -4.1D-01,  3.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.830932   6 C  pz               29     -0.723374   6 C  pz        
+    32      0.495527   6 C  py               18     -0.451157   2 C  pz        
+    28     -0.433217   6 C  py               14      0.403548   2 C  pz        
+    17     -0.326914   2 C  py               13      0.254299   2 C  py        
+    38     -0.249814   9 H  s                19     -0.243673   3 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.419573D-01
+              MO Center=  3.5D-02, -1.4D-01,  4.7D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.039071   2 C  py               47      0.805934  10 C  py        
+     7      0.671330   1 C  px               13     -0.637834   2 C  py        
+    16      0.636452   2 C  px                8      0.491058   1 C  py        
+    48     -0.475983  10 C  pz               18     -0.456612   2 C  pz        
+    23      0.389895   5 H  s                34      0.377995   7 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.494435D-01
+              MO Center=  1.2D+00, -6.7D-01,  6.0D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.675952   8 H  s                31      0.662073   6 C  px        
+    34     -0.577209   7 H  s                 7      0.508469   1 C  px        
+    30      0.505858   6 C  s                12     -0.482584   2 C  px        
+    27     -0.471097   6 C  px               46      0.336259  10 C  px        
+    33      0.309579   6 C  pz               16      0.265185   2 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 9.002190D-01
+              MO Center= -9.9D-02, -1.9D-03, -3.2D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.733784   2 C  px               30     -1.435933   6 C  s         
+    18      1.143571   2 C  pz               46     -1.090897  10 C  px        
+     9     -0.826981   1 C  pz                6      0.803001   1 C  s         
+    45      0.779171  10 C  s                 8      0.727284   1 C  py        
+    17     -0.661878   2 C  py               24      0.593281   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.305933D-01
+              MO Center= -1.3D-01, -2.2D-02, -8.6D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.165914  10 C  pz                9      1.088178   1 C  pz        
+    18     -1.051065   2 C  pz                8      0.903863   1 C  py        
+    17     -0.869125   2 C  py               47      0.744400  10 C  py        
+    16      0.640619   2 C  px               50     -0.618395  11 H  s         
+    22     -0.610987   4 H  s                46     -0.529672  10 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 9.727349D-01
+              MO Center= -5.6D-01,  1.8D-01, -3.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.959124   2 C  px               30     -0.770893   6 C  s         
+    18      0.509532   2 C  pz               38      0.497030   9 H  s         
+    19      0.491953   3 H  s                46     -0.493450  10 C  px        
+    21      0.487293   4 H  s                49      0.487967  11 H  s         
+    17     -0.469630   2 C  py                8      0.463782   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.938203D-01
+              MO Center=  1.2D-01, -1.3D-01,  3.4D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.322320  10 C  px               17     -1.051988   2 C  py        
+     8      0.925879   1 C  py               52     -0.775381  12 H  s         
+    24      0.770151   5 H  s                16     -0.761912   2 C  px        
+     9     -0.718964   1 C  pz                6     -0.711830   1 C  s         
+    35      0.706226   7 H  s                37     -0.702772   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043596D+00
+              MO Center= -7.2D-01,  2.3D-01, -3.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.697109   3 H  s                18      0.682954   2 C  pz        
+    39      0.640720   9 H  s                50     -0.636598  11 H  s         
+    22     -0.604206   4 H  s                19     -0.581604   3 H  s         
+    38     -0.567644   9 H  s                21      0.552038   4 H  s         
+    49      0.550382  11 H  s                14     -0.384031   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.052870D+00
+              MO Center=  9.1D-01, -5.4D-01,  4.8D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.455146   6 C  py               35      1.311528   7 H  s         
+    37     -1.288511   8 H  s                31      0.948549   6 C  px        
+    46     -0.768821  10 C  px               28     -0.724786   6 C  py        
+    33     -0.619892   6 C  pz                8     -0.566265   1 C  py        
+    24     -0.511208   5 H  s                22      0.500181   4 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077575D+00
+              MO Center= -9.7D-01,  3.7D-01, -5.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.991775   3 H  s                39     -0.996560   9 H  s         
+    50      0.931451  11 H  s                22     -0.918697   4 H  s         
+    38      0.616675   9 H  s                19     -0.603137   3 H  s         
+     9      0.590965   1 C  pz               48     -0.571578  10 C  pz        
+    49     -0.560182  11 H  s                21      0.550884   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.086591D+00
+              MO Center= -1.1D-01, -1.2D-01,  4.2D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.794805   5 H  s                51     -0.743739  12 H  s         
+    24     -0.611323   5 H  s                32     -0.580024   6 C  py        
+    52      0.548447  12 H  s                17     -0.502286   2 C  py        
+    46      0.441979  10 C  px               31     -0.432080   6 C  px        
+    16     -0.402162   2 C  px                7     -0.386151   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110428D+00
+              MO Center=  3.3D-01, -1.9D-01,  1.4D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.938321   5 H  s                52      0.940183  12 H  s         
+    51     -0.779901  12 H  s                23     -0.740692   5 H  s         
+    31      0.671423   6 C  px               37     -0.649776   8 H  s         
+    35     -0.606307   7 H  s                27     -0.414231   6 C  px        
+    30      0.390889   6 C  s                 6     -0.342930   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.145553D+00
+              MO Center= -6.6D-01,  3.0D-01, -3.7D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.852950  12 H  s                 8      0.800253   1 C  py        
+    24      0.776035   5 H  s                47      0.758112  10 C  py        
+    46      0.635186  10 C  px               45      0.569654  10 C  s         
+     6     -0.544732   1 C  s                21     -0.491341   4 H  s         
+    49      0.490797  11 H  s                19     -0.488033   3 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167264D+00
+              MO Center=  2.4D-01, -2.1D-01,  1.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.738319   2 C  px               30     -1.655354   6 C  s         
+    31      1.392674   6 C  px               17     -1.336022   2 C  py        
+    18      1.337016   2 C  pz               35     -0.724776   7 H  s         
+    37     -0.722771   8 H  s                15      0.714851   2 C  s         
+    45      0.687075  10 C  s                 6      0.681437   1 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.423519D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.288526   6 C  s                26     -1.248530   6 C  s         
+    11     -0.930890   2 C  s                15      0.905036   2 C  s         
+    16     -0.798066   2 C  px               37     -0.612830   8 H  s         
+    35     -0.599484   7 H  s                 2     -0.540921   1 C  s         
+    41     -0.543127  10 C  s                45      0.522395  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.513305D+00
+              MO Center=  6.4D-01, -4.1D-01,  3.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.095593   2 C  py               16      2.186323   2 C  px        
+    32     -2.192991   6 C  py               31     -1.447700   6 C  px        
+    45     -1.412687  10 C  s                 6      1.352947   1 C  s         
+    18     -1.355993   2 C  pz               33      0.977491   6 C  pz        
+     7      0.865877   1 C  px               35     -0.755576   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742394D+00
+              MO Center=  4.5D-01, -2.7D-01,  1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.731599   6 C  s                 6     -1.938889   1 C  s         
+    45     -1.866387  10 C  s                15     -1.797202   2 C  s         
+    16     -1.704258   2 C  px               26     -1.312429   6 C  s         
+    41      0.954076  10 C  s                 2      0.930010   1 C  s         
+    31     -0.928334   6 C  px               18     -0.753626   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.912088D+00
+              MO Center=  4.2D-02, -8.7D-02,  1.8D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.938520   2 C  s                45     -2.729647  10 C  s         
+     6     -2.646863   1 C  s                30     -2.177400   6 C  s         
+    11     -1.622632   2 C  s                41      0.970022  10 C  s         
+     2      0.944213   1 C  s                 7     -0.605407   1 C  px        
+    31      0.572152   6 C  px               52      0.501249  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034721D+00
+              MO Center= -5.2D-01,  1.4D-01, -2.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.094970   1 C  s                45     -4.008224  10 C  s         
+    17      2.222912   2 C  py               16      1.605579   2 C  px        
+     2     -1.505647   1 C  s                41      1.477128  10 C  s         
+    18     -0.972381   2 C  pz               32     -0.870399   6 C  py        
+     7      0.760246   1 C  px               47      0.716182  10 C  py        
 
 
  center of mass
  --------------
- x =   0.01529104 y =   0.01070897 z =   0.09813900
+ x =   0.16473303 y =  -0.23917220 z =   0.08372895
 
  moments of inertia (a.u.)
  ------------------
-         201.452411905523         -13.785410984130          -9.638863528782
-         -13.785410984130         225.738041474096          50.121072669665
-          -9.638863528782          50.121072669665         370.072296112443
+         216.009485093523         -22.633189760059         -23.766212732523
+         -22.633189760059         251.046699033007          78.987654027787
+         -23.766212732523          78.987654027787         341.368281402834
 
      Multipole analysis of the density
      ---------------------------------
@@ -97821,19 +170197,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.172642      0.249701      0.249701     -0.672044
-     1   0 1 0      0.039666     -0.402255     -0.402255      0.844177
-     1   0 0 1     -0.164844     -1.191647     -1.191647      2.218451
+     1   1 0 0     -0.160182     -2.134101     -2.134101      4.108021
+     1   0 1 0      0.068753      3.582749      3.582749     -7.096745
+     1   0 0 1     -0.097278     -1.052176     -1.052176      2.007074
 
-     2   2 0 0    -19.037149    -73.333538    -73.333538    127.629928
-     2   1 1 0      0.232321     -4.734068     -4.734068      9.700458
-     2   1 0 1     -0.165261     -2.728867     -2.728867      5.292473
-     2   0 2 0    -19.172867    -66.243629    -66.243629    113.314391
-     2   0 1 1     -0.289332     15.505276     15.505276    -31.299884
-     2   0 0 2    -20.880698    -21.413422    -21.413422     21.946145
+     2   2 0 0    -19.108566    -70.923776    -70.923776    122.738985
+     2   1 1 0      0.283667     -6.954507     -6.954507     14.192681
+     2   1 0 1      0.184012     -7.199102     -7.199102     14.582216
+     2   0 2 0    -19.399975    -61.053221    -61.053221    102.706468
+     2   0 1 1     -0.800209     24.761068     24.761068    -50.322346
+     2   0 0 2    -20.396768    -32.040710    -32.040710     43.684653
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -97854,28 +170291,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.416628  -1.331697   0.303377   -0.001705   0.001467  -0.002394
-   2 C       0.159699  -0.056963   0.346518   -0.000673   0.002232   0.004502
-   3 H      -3.057047  -1.621228  -1.667717   -0.004194  -0.001242  -0.003788
-   4 H      -3.867089  -0.153714   1.212352   -0.002649   0.002057  -0.002153
-   5 H      -2.321506  -3.174660   1.223464    0.002826   0.001852  -0.001402
-   6 C       2.373126  -1.221029   0.640557    0.001058   0.002339  -0.003835
-   7 H       2.510009  -3.200498   1.149873   -0.002314   0.000645  -0.000354
-   8 H       4.102377  -0.162786   0.255235    0.000405   0.005719  -0.005742
-   9 H      -0.104347   2.094386  -2.745278    0.004776  -0.018673   0.006405
-  10 C       0.141579   2.567625  -0.741806    0.001155   0.000256   0.004351
-  11 H      -1.408078   3.731982  -0.013609    0.000848   0.000909   0.004235
-  12 H       1.926976   3.583080  -0.487746    0.000468   0.002439   0.000175
+   1 C      -2.244283  -1.567128   0.358005    0.000133   0.000297   0.000117
+   2 C       0.323536  -0.313636   0.187991   -0.000785   0.000109   0.000311
+   3 H      -2.943540  -1.998521  -1.546833    0.000690   0.000565   0.000327
+   4 H      -3.624109  -0.294142   1.241474   -0.000184   0.000004  -0.000475
+   5 H      -2.165905  -3.322360   1.445336   -0.000036   0.000206  -0.000265
+   6 C       2.411685  -1.314444   1.188046   -0.000460   0.000074   0.000421
+   7 H       2.400257  -3.100744   2.200098    0.001074  -0.000763  -0.000049
+   8 H       4.230960  -0.384180   0.996950   -0.000134   0.000123  -0.000571
+   9 H      -0.214221   1.806470  -3.249551    0.000264  -0.000303   0.000230
+  10 C       0.364959   2.144262  -1.285316   -0.000192  -0.000263   0.000350
+  11 H      -0.962364   3.517944  -0.477435    0.000391   0.000207  -0.000497
+  12 H       2.251563   2.984468  -1.295314   -0.000761  -0.000253   0.000101
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     8
- neb: final energy  -156.36419508559413     
+ neb: final energy  -156.37313209409879     
  neb: running bead                     9
 
                                  NWChem DFT Module
@@ -97885,6 +170322,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -97901,9 +170348,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -97932,7 +170379,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -97944,321 +170391,571 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    698.0
-   Time prior to 1st pass:    698.0
+   Time after variat. SCF:    113.9
+   Time prior to 1st pass:    113.9
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214733
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.914D+05 #integrals = 8.790D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1145156
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3713874613 -2.76D+02  1.24D-07  1.55D-11   698.7
- d= 0,ls=0.0,diis     2   -156.3713874613  8.53D-13  6.97D-08  2.47D-11   699.1
- d= 0,ls=0.0,diis     3   -156.3713874613 -3.92D-12  1.10D-08  6.05D-13   699.4
- d= 0,ls=0.0,diis     4   -156.3713874613  1.14D-12  2.07D-09  9.74D-15   699.7
-  Singularity in Pulay matrix. Error and Fock matrices removed. 
- d= 0,ls=0.0,diis     5   -156.3713874613  1.14D-13  1.86D-10  2.82D-17   699.9
-  Singularity in Pulay matrix. Error and Fock matrices removed. 
-  Singularity in Pulay matrix. Error and Fock matrices removed. 
-  Singularity in Pulay matrix. Error and Fock matrices removed. 
-  Singularity in Pulay matrix. Error and Fock matrices removed. 
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3713874613 -5.68D-14  9.28D-11  6.31D-18   700.2
- d= 0,ls=0.0,diis     7   -156.3713874613 -5.12D-13  9.54D-11  6.48D-18   700.5
+ d= 0,ls=0.0,diis     1   -156.3732129715 -2.76D+02  2.50D-06  3.84D-09   113.9
+ d= 0,ls=0.0,diis     2   -156.3732129705  1.01D-09  1.48D-06  1.18D-08   114.0
 
 
-         Total DFT energy =     -156.371387461348
-      One electron energy =     -444.839106233484
-           Coulomb energy =      193.685290955658
-    Exchange-Corr. energy =      -24.587384895264
- Nuclear repulsion energy =      119.369812711741
+         Total DFT energy =     -156.373212970473
+      One electron energy =     -444.584899666689
+           Coulomb energy =      193.558044879092
+    Exchange-Corr. energy =      -24.589523880043
+ Nuclear repulsion energy =      119.243165697167
 
- Numeric. integr. density =       31.999982419259
+ Numeric. integr. density =       31.999995384570
 
-     Total iterative time =      2.5s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.010144D+01
-              MO Center=  1.3D+00, -6.5D-01,  3.4D-01, r^2= 3.2D-02
+ Vector    1  Occ=2.000000D+00  E=-1.013005D+01
+              MO Center=  1.7D-01, -1.7D-01,  9.1D-02, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985103   6 C  s         
+    10      0.985519   2 C  s                11      0.109944   2 C  s         
+    15     -0.094835   2 C  s                30      0.033061   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.039698D-01
-              MO Center=  5.0D-02,  1.7D-02,  2.1D-02, r^2= 1.8D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011300D+01
+              MO Center= -6.5D-01, -7.1D-02, -1.5D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.333308   2 C  s                45      0.243801  10 C  s         
-     6      0.233707   1 C  s                30      0.197444   6 C  s         
-    11      0.171227   2 C  s                10     -0.162076   2 C  s         
+     1      0.772512   1 C  s                40     -0.613698  10 C  s         
+     2      0.089543   1 C  s                 6     -0.078897   1 C  s         
+    41     -0.071768  10 C  s                45      0.064852  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.898787D-01
-              MO Center= -6.7D-01,  6.7D-02, -7.2D-02, r^2= 2.8D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011248D+01
+              MO Center= -3.4D-01,  3.7D-01, -3.5D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.507153   1 C  s                45     -0.406848  10 C  s         
-     1     -0.166284   1 C  s                 2      0.157406   1 C  s         
+    40      0.771764  10 C  s                 1      0.612765   1 C  s         
+    41      0.086654  10 C  s                45     -0.068894  10 C  s         
+     2      0.068171   1 C  s                 6     -0.052639   1 C  s         
+    10      0.027851   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.783289D-01
-              MO Center=  4.2D-01,  3.4D-02,  3.8D-02, r^2= 2.8D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010173D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.3D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.414056   6 C  s                45     -0.360801  10 C  s         
-     6     -0.212671   1 C  s                26      0.171130   6 C  s         
-    25     -0.162580   6 C  s                12      0.157386   2 C  px        
+    25      0.985086   6 C  s                26      0.106425   6 C  s         
+    30     -0.080892   6 C  s                15      0.025134   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.187873D-01
-              MO Center=  3.9D-01, -1.8D-01,  1.1D-01, r^2= 3.5D+00
+ Vector    5  Occ=2.000000D+00  E=-8.028804D-01
+              MO Center=  1.1D-01, -1.4D-01,  5.5D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468581   2 C  s                30     -0.284211   6 C  s         
-    45     -0.190893  10 C  s                 6     -0.185442   1 C  s         
-    27     -0.183942   6 C  px               43     -0.154483  10 C  py        
+    15      0.333128   2 C  s                 6      0.240019   1 C  s         
+    45      0.239249  10 C  s                30      0.198705   6 C  s         
+    11      0.171766   2 C  s                10     -0.162047   2 C  s         
+    26      0.113518   6 C  s                25     -0.102824   6 C  s         
+     1     -0.099693   1 C  s                40     -0.099733  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.520395D-01
-              MO Center=  4.1D-01, -2.0D-01,  1.3D-01, r^2= 3.2D+00
+ Vector    6  Occ=2.000000D+00  E=-6.902759D-01
+              MO Center= -4.6D-01,  1.0D-01, -2.1D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.248963   6 C  py                3     -0.173577   1 C  px        
-    32      0.159363   6 C  py               34     -0.159944   7 H  s         
-    13      0.153656   2 C  py        
+     6      0.468978   1 C  s                45     -0.454618  10 C  s         
+     1     -0.153726   1 C  s                40      0.148980  10 C  s         
+     2      0.145347   1 C  s                41     -0.140751  10 C  s         
+    13     -0.108060   2 C  py               23      0.094306   5 H  s         
+    51     -0.092366  12 H  s                19      0.086316   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.431065D-01
-              MO Center=  8.0D-02, -6.3D-02,  7.2D-02, r^2= 3.4D+00
+ Vector    7  Occ=2.000000D+00  E=-6.785315D-01
+              MO Center=  4.1D-01, -2.4D-01,  1.8D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.217132   1 C  py               27      0.204455   6 C  px        
-    12     -0.178125   2 C  px               42     -0.171771  10 C  px        
-     8      0.156424   1 C  py               23     -0.155020   5 H  s         
+    30      0.416856   6 C  s                45     -0.303808  10 C  s         
+     6     -0.280014   1 C  s                26      0.172876   6 C  s         
+    25     -0.163959   6 C  s                12      0.159949   2 C  px        
+    40      0.099302  10 C  s                34      0.095110   7 H  s         
+    41     -0.095469  10 C  s                36      0.094703   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.311112D-01
-              MO Center= -6.2D-01,  4.2D-01, -2.4D-01, r^2= 2.7D+00
+ Vector    8  Occ=2.000000D+00  E=-5.207756D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.242651  10 C  pz                5      0.219318   1 C  pz        
-    48      0.178144  10 C  pz                9      0.161080   1 C  pz        
-    38     -0.156442   9 H  s         
+    15      0.463813   2 C  s                30     -0.283057   6 C  s         
+     6     -0.186922   1 C  s                45     -0.185346  10 C  s         
+    27     -0.176753   6 C  px               43     -0.140436  10 C  py        
+     3      0.139697   1 C  px               11      0.138853   2 C  s         
+    10     -0.134526   2 C  s                34     -0.126905   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.842568D-01
-              MO Center= -8.8D-01,  3.2D-01, -2.8D-01, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.516438D-01
+              MO Center=  4.4D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.282333   1 C  pz               44     -0.242935  10 C  pz        
-     9      0.226077   1 C  pz               48     -0.194253  10 C  pz        
-    19     -0.181542   3 H  s                20     -0.167632   3 H  s         
-    38      0.165295   9 H  s         
+    28      0.214369   6 C  py                3     -0.174129   1 C  px        
+    13      0.160718   2 C  py               34     -0.145288   7 H  s         
+    27      0.142941   6 C  px               36      0.141790   8 H  s         
+    32      0.138508   6 C  py               12      0.117277   2 C  px        
+    35     -0.117389   7 H  s                42      0.117718  10 C  px        
 
- Vector   13  Occ=2.000000D+00  E=-3.702165D-01
-              MO Center= -2.9D-01, -3.5D-01,  1.6D-01, r^2= 3.8D+00
+ Vector   10  Occ=2.000000D+00  E=-4.435850D-01
+              MO Center=  1.7D-01, -1.8D-01,  9.6D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.229852   1 C  py               23     -0.192514   5 H  s         
-     8      0.184909   1 C  py               24     -0.181266   5 H  s         
-    42      0.173853  10 C  px               27     -0.171691   6 C  px        
-     3     -0.158447   1 C  px        
+     4      0.196417   1 C  py               12     -0.191041   2 C  px        
+    42     -0.190631  10 C  px               27      0.183696   6 C  px        
+    23     -0.152183   5 H  s                51     -0.148989  12 H  s         
+     8      0.140575   1 C  py               46     -0.140089  10 C  px        
+    16     -0.126313   2 C  px               30      0.124834   6 C  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.637886D-01
-              MO Center=  8.5D-02,  5.7D-01, -1.1D-01, r^2= 3.0D+00
+ Vector   11  Occ=2.000000D+00  E=-4.298083D-01
+              MO Center= -5.7D-01,  1.9D-01, -2.9D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.259247  10 C  px               12      0.240293   2 C  px        
-    46     -0.216383  10 C  px                3     -0.181931   1 C  px        
-    27     -0.181841   6 C  px               51     -0.162121  12 H  s         
-    52     -0.157381  12 H  s                16      0.151216   2 C  px        
+     5      0.212491   1 C  pz               44      0.212179  10 C  pz        
+     9      0.156514   1 C  pz               48      0.156661  10 C  pz        
+    19     -0.137813   3 H  s                38     -0.138475   9 H  s         
+    21      0.136495   4 H  s                14      0.135006   2 C  pz        
+    49      0.135601  11 H  s                 4      0.127649   1 C  py        
 
- Vector   15  Occ=2.000000D+00  E=-3.335822D-01
-              MO Center=  2.1D-01, -9.4D-02,  7.3D-02, r^2= 3.1D+00
+ Vector   12  Occ=2.000000D+00  E=-3.842139D-01
+              MO Center= -7.3D-01,  2.6D-01, -3.8D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.258938   2 C  py               43     -0.242465  10 C  py        
-    47     -0.187954  10 C  py                3     -0.183621   1 C  px        
-    17      0.177726   2 C  py                4     -0.166978   1 C  py        
-    28     -0.162175   6 C  py               35      0.157830   7 H  s         
+     5      0.238009   1 C  pz               44     -0.236165  10 C  pz        
+     9      0.190496   1 C  pz               48     -0.188868  10 C  pz        
+    38      0.164410   9 H  s                19     -0.162449   3 H  s         
+    21      0.160525   4 H  s                49     -0.158762  11 H  s         
+    39      0.149549   9 H  s                20     -0.147515   3 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.410487D-01
-              MO Center=  5.4D-01, -2.7D-01,  1.7D-01, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.691451D-01
+              MO Center=  5.3D-02, -1.0D-01,  2.9D-02, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.364629   6 C  pz               29      0.336575   6 C  pz        
-    18      0.302587   2 C  pz               14      0.294534   2 C  pz        
+    42      0.244903  10 C  px                4      0.195501   1 C  py        
+    46      0.192780  10 C  px               51      0.174680  12 H  s         
+    23     -0.173765   5 H  s                24     -0.164369   5 H  s         
+    52      0.164996  12 H  s                 8      0.154203   1 C  py        
+    28     -0.154335   6 C  py                5     -0.131362   1 C  pz        
 
- Vector   17  Occ=0.000000D+00  E= 3.509467D-02
-              MO Center=  4.6D-01, -2.5D-01,  1.5D-01, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.648597D-01
+              MO Center= -8.4D-02, -3.5D-02, -4.3D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.611413   6 C  pz               18      0.580633   2 C  pz        
-    14      0.356566   2 C  pz               20      0.328834   3 H  s         
-    29     -0.325304   6 C  pz               39      0.308213   9 H  s         
-    22     -0.207487   4 H  s                17      0.196138   2 C  py        
-    50     -0.190536  11 H  s                32     -0.185737   6 C  py        
+    12      0.227830   2 C  px                3     -0.203958   1 C  px        
+    27     -0.204891   6 C  px               42     -0.179288  10 C  px        
+     7     -0.157731   1 C  px               46     -0.153596  10 C  px        
+    16      0.143322   2 C  px               31     -0.112750   6 C  px        
+    50      0.112485  11 H  s                14      0.111601   2 C  pz        
 
- Vector   18  Occ=0.000000D+00  E= 1.184418D-01
-              MO Center= -2.9D-01,  2.0D-01, -8.6D-02, r^2= 6.2D+00
+ Vector   15  Occ=2.000000D+00  E=-3.344396D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.252132   1 C  s                45      1.197748  10 C  s         
-    52     -0.676937  12 H  s                22     -0.665650   4 H  s         
-    24     -0.662910   5 H  s                30      0.653011   6 C  s         
-    50     -0.631486  11 H  s                20     -0.611779   3 H  s         
-    39     -0.603187   9 H  s                37     -0.557504   8 H  s         
+    13      0.227183   2 C  py               43     -0.220414  10 C  py        
+     3     -0.204715   1 C  px               47     -0.172252  10 C  py        
+    12      0.157929   2 C  px                7     -0.156776   1 C  px        
+    17      0.156691   2 C  py               35      0.153610   7 H  s         
+    37     -0.153794   8 H  s                 4     -0.149850   1 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.574703D-01
-              MO Center= -1.7D-01,  4.0D-01, -8.8D-02, r^2= 5.7D+00
+ Vector   16  Occ=2.000000D+00  E=-2.416571D-01
+              MO Center=  5.9D-01, -3.7D-01,  2.9D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52     -0.865125  12 H  s                46      0.824812  10 C  px        
-    22      0.687738   4 H  s                24     -0.688027   5 H  s         
-    50      0.687910  11 H  s                39      0.627547   9 H  s         
-    37     -0.609999   8 H  s                20      0.541995   3 H  s         
-     8     -0.520015   1 C  py                7      0.495693   1 C  px        
+    33      0.323383   6 C  pz               29      0.298415   6 C  pz        
+    18      0.265556   2 C  pz               14      0.262594   2 C  pz        
+    32      0.187831   6 C  py               28      0.173665   6 C  py        
+    13      0.155879   2 C  py               17      0.155979   2 C  py        
+    20      0.125808   3 H  s                39      0.126194   9 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.669379D-01
-              MO Center=  4.2D-01, -5.5D-01,  2.6D-01, r^2= 5.2D+00
+ Vector   17  Occ=0.000000D+00  E= 3.561712D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.057048   7 H  s                37     -0.856102   8 H  s         
-    32      0.747057   6 C  py               24      0.671097   5 H  s         
-     8      0.637956   1 C  py                6      0.485259   1 C  s         
-    45     -0.460865  10 C  s                22     -0.423038   4 H  s         
-    52     -0.390705  12 H  s                50      0.388672  11 H  s         
+    33     -0.546357   6 C  pz               18      0.523219   2 C  pz        
+    14      0.318592   2 C  pz               32     -0.318190   6 C  py        
+    17      0.311263   2 C  py               29     -0.292803   6 C  pz        
+    39      0.268578   9 H  s                20      0.266208   3 H  s         
+    22     -0.255765   4 H  s                50     -0.251469  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.831810D-01
-              MO Center= -7.6D-01,  2.4D-01, -2.5D-01, r^2= 6.0D+00
+ Vector   18  Occ=0.000000D+00  E= 1.200127D-01
+              MO Center= -1.9D-01,  1.7D-02, -1.0D-01, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.720050   1 C  s                45     -1.576289  10 C  s         
-    24     -0.874687   5 H  s                39      0.845733   9 H  s         
-    20     -0.818258   3 H  s                50      0.712065  11 H  s         
-    22     -0.695126   4 H  s                52      0.688204  12 H  s         
-    47     -0.285164  10 C  py                7     -0.256496   1 C  px        
+     6      1.240889   1 C  s                45      1.234378  10 C  s         
+    52     -0.695837  12 H  s                24     -0.688346   5 H  s         
+    30      0.661751   6 C  s                22     -0.628116   4 H  s         
+    20     -0.624303   3 H  s                50     -0.624720  11 H  s         
+    39     -0.619060   9 H  s                37     -0.532389   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.880144D-01
-              MO Center=  3.0D-01, -4.7D-02, -1.7D-01, r^2= 5.9D+00
+ Vector   19  Occ=0.000000D+00  E= 1.580635D-01
+              MO Center= -2.2D-01,  1.1D-01, -1.5D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.296422   6 C  s                37     -0.832349   8 H  s         
-    39      0.809099   9 H  s                35     -0.777476   7 H  s         
-    45     -0.758868  10 C  s                48      0.576311  10 C  pz        
-    20      0.572964   3 H  s                52      0.571142  12 H  s         
-    22     -0.546179   4 H  s                24      0.538466   5 H  s         
+    52      0.805629  12 H  s                46     -0.797754  10 C  px        
+    24      0.762740   5 H  s                50     -0.671920  11 H  s         
+    39     -0.668100   9 H  s                22     -0.656238   4 H  s         
+    20     -0.630952   3 H  s                 8      0.523710   1 C  py        
+    37      0.499127   8 H  s                 7     -0.444830   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 1.999068D-01
-              MO Center= -3.5D-01, -2.1D-01,  1.3D-01, r^2= 5.7D+00
+ Vector   20  Occ=0.000000D+00  E= 1.660988D-01
+              MO Center=  5.7D-01, -4.5D-01,  3.4D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.202709   6 C  s                 9     -0.913266   1 C  pz        
-    20     -0.889887   3 H  s                22      0.875606   4 H  s         
-    35     -0.761254   7 H  s                37     -0.598899   8 H  s         
-    45     -0.599296  10 C  s                50      0.586189  11 H  s         
-    48     -0.541235  10 C  pz               52      0.476262  12 H  s         
+    35      0.987250   7 H  s                37     -0.926081   8 H  s         
+    32      0.651706   6 C  py                6      0.547265   1 C  s         
+    24      0.547641   5 H  s                45     -0.546991  10 C  s         
+     8      0.513204   1 C  py               52     -0.468064  12 H  s         
+    31      0.418533   6 C  px               46      0.407779  10 C  px        
 
- Vector   24  Occ=0.000000D+00  E= 2.051628D-01
-              MO Center= -8.1D-01,  7.5D-01, -3.7D-01, r^2= 4.5D+00
+ Vector   21  Occ=0.000000D+00  E= 1.832124D-01
+              MO Center= -5.8D-01,  1.5D-01, -2.9D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50     -1.118033  11 H  s                39      1.044031   9 H  s         
-    48      0.952329  10 C  pz               20     -0.892154   3 H  s         
-    22      0.800573   4 H  s                 9     -0.764725   1 C  pz        
-    47      0.412832  10 C  py               45      0.319724  10 C  s         
-    30     -0.296768   6 C  s                52     -0.287110  12 H  s         
+     6      1.656302   1 C  s                45     -1.619023  10 C  s         
+    24     -0.840013   5 H  s                52      0.795268  12 H  s         
+    39      0.767709   9 H  s                20     -0.759686   3 H  s         
+    22     -0.751690   4 H  s                50      0.739311  11 H  s         
+     7     -0.311256   1 C  px               47     -0.307716  10 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.343484D-01
-              MO Center=  1.6D-01,  3.6D-02,  1.1D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.941674D-01
+              MO Center=  1.1D+00, -6.0D-01,  4.4D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52     -1.046584  12 H  s                24      1.010635   5 H  s         
-    46      0.868541  10 C  px               35     -0.762270   7 H  s         
-     8      0.745965   1 C  py               37      0.713091   8 H  s         
-    22     -0.616811   4 H  s                50      0.559553  11 H  s         
-    32     -0.510219   6 C  py               45      0.506106  10 C  s         
+    30      1.792479   6 C  s                35     -1.070350   7 H  s         
+    37     -1.050078   8 H  s                45     -0.837348  10 C  s         
+     6     -0.747741   1 C  s                52      0.704629  12 H  s         
+    24      0.692388   5 H  s                39      0.362568   9 H  s         
+    16     -0.337160   2 C  px               18     -0.299956   2 C  pz        
 
- Vector   26  Occ=0.000000D+00  E= 2.512373D-01
-              MO Center= -3.4D-01,  1.1D-01, -7.7D-02, r^2= 3.6D+00
+ Vector   23  Occ=0.000000D+00  E= 1.977930D-01
+              MO Center= -7.6D-01,  2.5D-01, -2.9D-01, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.823089   2 C  s                 6     -1.112384   1 C  s         
-    45     -1.031129  10 C  s                 7     -0.991976   1 C  px        
-    47      0.995745  10 C  py               30     -0.729915   6 C  s         
-    16     -0.631970   2 C  px                8     -0.518784   1 C  py        
-    46      0.337283  10 C  px               31      0.302549   6 C  px        
+    22     -0.941652   4 H  s                20      0.923520   3 H  s         
+    50     -0.916275  11 H  s                 9      0.857002   1 C  pz        
+    39      0.858068   9 H  s                48      0.793950  10 C  pz        
+    47      0.475318  10 C  py                8      0.451364   1 C  py        
+    30     -0.452585   6 C  s                18     -0.424272   2 C  pz        
 
- Vector   27  Occ=0.000000D+00  E= 3.445400D-01
-              MO Center=  2.3D-01, -2.1D-02,  3.8D-02, r^2= 4.8D+00
+ Vector   24  Occ=0.000000D+00  E= 2.039103D-01
+              MO Center= -9.0D-01,  3.9D-01, -4.9D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.905836   2 C  py               32     -1.279587   6 C  py        
-     7      1.268440   1 C  px               47      1.243967  10 C  py        
-    16      1.221925   2 C  px               37      1.143101   8 H  s         
-    45     -1.144434  10 C  s                 6      1.074335   1 C  s         
-    35     -1.075609   7 H  s                31     -0.655885   6 C  px        
+    50      1.014330  11 H  s                39     -1.005207   9 H  s         
+    20      0.981388   3 H  s                22     -0.968258   4 H  s         
+    48     -0.803977  10 C  pz                9      0.785332   1 C  pz        
+    47     -0.499456  10 C  py                8      0.462830   1 C  py        
+    44     -0.207704  10 C  pz                5      0.204347   1 C  pz        
 
- Vector   28  Occ=0.000000D+00  E= 4.305685D-01
-              MO Center=  1.0D+00, -5.2D-01,  2.8D-01, r^2= 3.4D+00
+ Vector   25  Occ=0.000000D+00  E= 2.354561D-01
+              MO Center=  2.5D-01, -1.6D-01,  1.1D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.888267   6 C  s                16      2.681115   2 C  px        
-    31      2.478318   6 C  px               15      2.299049   2 C  s         
-    17     -1.383020   2 C  py               32     -1.310488   6 C  py        
-     8      0.914893   1 C  py               46     -0.791925  10 C  px        
-    52      0.628394  12 H  s                18      0.623737   2 C  pz        
+    52     -1.066139  12 H  s                24      1.040192   5 H  s         
+    46      0.878291  10 C  px               37      0.757897   8 H  s         
+    35     -0.731776   7 H  s                 8      0.590080   1 C  py        
+     7     -0.534907   1 C  px               22     -0.515584   4 H  s         
+    50      0.496912  11 H  s                32     -0.486502   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.507774D-01
-              MO Center= -4.6D-01,  2.1D-01, -9.3D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.490064D-01
+              MO Center= -2.4D-01,  1.5D-02, -1.1D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.616370   1 C  py               46     -0.573293  10 C  px        
-     4     -0.484733   1 C  py               42      0.442393  10 C  px        
-    23      0.371793   5 H  s                51      0.348850  12 H  s         
-    27     -0.339333   6 C  px               47     -0.332799  10 C  py        
-    43      0.271364  10 C  py               15     -0.259924   2 C  s         
+    15      2.845736   2 C  s                 6     -1.104861   1 C  s         
+    45     -1.068649  10 C  s                47      0.934126  10 C  py        
+     7     -0.906566   1 C  px               30     -0.692920   6 C  s         
+     8     -0.602567   1 C  py               16     -0.594617   2 C  px        
+    48     -0.517484  10 C  pz               18     -0.301399   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.449594D-01
+              MO Center=  2.5D-01, -2.0D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.810153   2 C  py                7      1.304664   1 C  px        
+    16      1.268076   2 C  px               32     -1.143111   6 C  py        
+     6      1.125352   1 C  s                45     -1.120041  10 C  s         
+    37      1.109266   8 H  s                47      1.112809  10 C  py        
+    35     -1.097820   7 H  s                18     -0.801407   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.363882D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.853526   6 C  s                16     -2.544689   2 C  px        
+    31     -2.379184   6 C  px               15     -2.332174   2 C  s         
+    18     -1.248090   2 C  pz               17      1.203449   2 C  py        
+    33     -1.162791   6 C  pz               32      1.144166   6 C  py        
+     8     -0.839383   1 C  py               46      0.812624  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.486270D-01
+              MO Center= -3.8D-01,  9.1D-02, -1.9D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.629903  10 C  px                8      0.580132   1 C  py        
+    42      0.472152  10 C  px                4     -0.453585   1 C  py        
+    23      0.364002   5 H  s                 9     -0.361343   1 C  pz        
+    51      0.359988  12 H  s                27     -0.292852   6 C  px        
+     5      0.269342   1 C  pz               15     -0.265095   2 C  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.923054D-01
+              MO Center= -5.3D-02, -1.6D-01,  2.8D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.911231   1 C  px               47      0.622951  10 C  py        
+    32     -0.606097   6 C  py                3     -0.578421   1 C  px        
+    48     -0.437265  10 C  pz               31     -0.421999   6 C  px        
+    43     -0.412471  10 C  py               46     -0.398068  10 C  px        
+    17      0.362197   2 C  py               16      0.324036   2 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.018894D-01
+              MO Center=  3.5D-01, -2.6D-01,  1.6D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.549783   6 C  pz                9      0.517729   1 C  pz        
+    33      0.483479   6 C  pz               14     -0.468757   2 C  pz        
+    48      0.462574  10 C  pz               47      0.367368  10 C  py        
+    28     -0.293638   6 C  py               13     -0.288788   2 C  py        
+    32      0.286551   6 C  py                5     -0.267207   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.102972D-01
+              MO Center= -6.5D-02,  6.7D-02, -8.5D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.876771   2 C  px               47     -0.855456  10 C  py        
+     7      0.738404   1 C  px               15     -0.722466   2 C  s         
+     8      0.581926   1 C  py               43      0.554046  10 C  py        
+     3     -0.547043   1 C  px               48      0.528965  10 C  pz        
+    30     -0.514290   6 C  s                18      0.462807   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.680338D-01
+              MO Center= -3.6D-01,  8.0D-02, -1.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.884346   1 C  pz               48     -0.882129  10 C  pz        
+     8      0.529657   1 C  py                5     -0.515892   1 C  pz        
+    44      0.517996  10 C  pz               47     -0.517604  10 C  py        
+    19      0.325211   3 H  s                38     -0.325318   9 H  s         
+    21     -0.319771   4 H  s                49      0.313706  11 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.129235D-01
+              MO Center=  7.2D-01, -4.2D-01,  3.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.833332   6 C  pz               29     -0.724817   6 C  pz        
+    32      0.496149   6 C  py               18     -0.477454   2 C  pz        
+    28     -0.432281   6 C  py               14      0.412409   2 C  pz        
+    17     -0.311435   2 C  py               13      0.251644   2 C  py        
+    38     -0.246671   9 H  s                19     -0.243076   3 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.423765D-01
+              MO Center= -1.9D-02, -9.8D-02,  5.6D-03, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.043957   2 C  py               47      0.808442  10 C  py        
+     7      0.711360   1 C  px               16      0.679278   2 C  px        
+    13     -0.627652   2 C  py                8      0.502300   1 C  py        
+    48     -0.464665  10 C  pz               18     -0.460693   2 C  pz        
+    23      0.395947   5 H  s                51     -0.385513  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.489955D-01
+              MO Center=  1.3D+00, -7.0D-01,  6.4D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.671581   8 H  s                31      0.666904   6 C  px        
+    34     -0.612183   7 H  s                30      0.519047   6 C  s         
+    27     -0.473426   6 C  px               12     -0.445411   2 C  px        
+     7      0.440023   1 C  px               46      0.321957  10 C  px        
+    33      0.320266   6 C  pz               32     -0.289530   6 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 9.008867D-01
+              MO Center= -1.1D-01, -1.5D-02, -4.7D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.783114   2 C  px               30     -1.463547   6 C  s         
+    46     -1.143174  10 C  px               18      1.026253   2 C  pz        
+     6      0.805494   1 C  s                 8      0.794163   1 C  py        
+    45      0.790943  10 C  s                17     -0.765342   2 C  py        
+     9     -0.732012   1 C  pz               24      0.603568   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.302405D-01
+              MO Center= -1.3D-01, -2.3D-02, -7.7D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.211814  10 C  pz                9      1.174088   1 C  pz        
+    18     -1.156594   2 C  pz                8      0.822078   1 C  py        
+    17     -0.804490   2 C  py               47      0.746091  10 C  py        
+    50     -0.584804  11 H  s                22     -0.581025   4 H  s         
+    14      0.544590   2 C  pz               39      0.516310   9 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.723547D-01
+              MO Center= -5.7D-01,  1.9D-01, -2.9D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.962513   2 C  px               30     -0.769208   6 C  s         
+    46     -0.502719  10 C  px               18      0.495891   2 C  pz        
+    38      0.494433   9 H  s                19      0.491045   3 H  s         
+    21      0.488840   4 H  s                49      0.489415  11 H  s         
+    17     -0.466127   2 C  py                8      0.457223   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.939470D-01
+              MO Center=  1.1D-01, -1.3D-01,  4.0D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.324499  10 C  px               17     -1.054488   2 C  py        
+     8      0.933149   1 C  py               24      0.771952   5 H  s         
+    52     -0.774179  12 H  s                16     -0.748760   2 C  px        
+     6     -0.708150   1 C  s                 9     -0.709956   1 C  pz        
+    35      0.701066   7 H  s                37     -0.699531   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043830D+00
+              MO Center= -7.3D-01,  2.5D-01, -3.8D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.677478   2 C  pz               20      0.676786   3 H  s         
+    50     -0.645512  11 H  s                39      0.639938   9 H  s         
+    22     -0.624144   4 H  s                19     -0.574494   3 H  s         
+    38     -0.566352   9 H  s                21      0.559608   4 H  s         
+    49      0.558439  11 H  s                14     -0.382533   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.052982D+00
+              MO Center=  9.4D-01, -5.4D-01,  4.8D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.453202   6 C  py               35      1.314251   7 H  s         
+    37     -1.302222   8 H  s                31      0.976794   6 C  px        
+    46     -0.764668  10 C  px               28     -0.723474   6 C  py        
+    33     -0.626343   6 C  pz                8     -0.553033   1 C  py        
+    24     -0.504584   5 H  s                52      0.494699  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077212D+00
+              MO Center= -9.9D-01,  3.8D-01, -5.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.977484   3 H  s                39     -0.978994   9 H  s         
+    50      0.947039  11 H  s                22     -0.939884   4 H  s         
+    38      0.601879   9 H  s                 9      0.592438   1 C  pz        
+    19     -0.594192   3 H  s                48     -0.579657  10 C  pz        
+    49     -0.572751  11 H  s                21      0.568641   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.086052D+00
+              MO Center= -9.3D-02, -8.3D-02,  1.6D-03, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.780030   5 H  s                51     -0.754763  12 H  s         
+    24     -0.592472   5 H  s                32     -0.574909   6 C  py        
+    52      0.561077  12 H  s                17     -0.513190   2 C  py        
+    46      0.442109  10 C  px               31     -0.415308   6 C  px        
+    16     -0.386251   2 C  px                7     -0.375301   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110226D+00
+              MO Center=  3.1D-01, -2.1D-01,  1.4D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.942619   5 H  s                52      0.940643  12 H  s         
+    51     -0.771724  12 H  s                23     -0.753825   5 H  s         
+    31      0.658469   6 C  px               37     -0.637151   8 H  s         
+    35     -0.612887   7 H  s                27     -0.409631   6 C  px        
+    30      0.397617   6 C  s                 6     -0.327423   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.144431D+00
+              MO Center= -6.6D-01,  2.7D-01, -3.6D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.840554  12 H  s                 8      0.803269   1 C  py        
+    24      0.796538   5 H  s                47      0.741582  10 C  py        
+    46      0.628404  10 C  px               45      0.557803  10 C  s         
+     6     -0.543323   1 C  s                19     -0.485481   3 H  s         
+    21     -0.485001   4 H  s                49      0.485852  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167322D+00
+              MO Center=  2.6D-01, -2.1D-01,  1.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.736542   2 C  px               30     -1.653991   6 C  s         
+    31      1.393126   6 C  px               18      1.352809   2 C  pz        
+    17     -1.321149   2 C  py               35     -0.728601   7 H  s         
+    37     -0.727878   8 H  s                15      0.717147   2 C  s         
+     6      0.675672   1 C  s                33      0.677935   6 C  pz        
+
+ Vector   48  Occ=0.000000D+00  E= 1.423251D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.283632   6 C  s                26     -1.248547   6 C  s         
+    11     -0.930537   2 C  s                15      0.905154   2 C  s         
+    16     -0.785389   2 C  px               37     -0.611064   8 H  s         
+    35     -0.603845   7 H  s                 2     -0.541602   1 C  s         
+    41     -0.542751  10 C  s                45      0.519276  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.514743D+00
+              MO Center=  6.5D-01, -4.1D-01,  3.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.101924   2 C  py               16      2.179660   2 C  px        
+    32     -2.180138   6 C  py               31     -1.478017   6 C  px        
+    45     -1.397604  10 C  s                 6      1.366323   1 C  s         
+    18     -1.365053   2 C  pz               33      0.968941   6 C  pz        
+     7      0.867921   1 C  px               35     -0.744726   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742916D+00
+              MO Center=  4.4D-01, -2.8D-01,  2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.741896   6 C  s                 6     -1.914488   1 C  s         
+    45     -1.876329  10 C  s                15     -1.812153   2 C  s         
+    16     -1.675371   2 C  px               26     -1.314481   6 C  s         
+    31     -0.952077   6 C  px               41      0.946327  10 C  s         
+     2      0.933110   1 C  s                18     -0.786103   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.912460D+00
+              MO Center=  3.6D-02, -9.3D-02,  1.4D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.932901   2 C  s                45     -2.714079  10 C  s         
+     6     -2.670047   1 C  s                30     -2.168689   6 C  s         
+    11     -1.620728   2 C  s                41      0.966693  10 C  s         
+     2      0.953106   1 C  s                 7     -0.609009   1 C  px        
+    31      0.572660   6 C  px               52      0.500063  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.033199D+00
+              MO Center= -5.1D-01,  1.5D-01, -2.5D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.077840   1 C  s                45     -4.030928  10 C  s         
+    17      2.239385   2 C  py               16      1.593470   2 C  px        
+     2     -1.498205   1 C  s                41      1.482819  10 C  s         
+    18     -0.985236   2 C  pz               32     -0.866654   6 C  py        
+     7      0.757209   1 C  px               47      0.721597  10 C  py        
 
 
  center of mass
  --------------
- x =   0.01734319 y =   0.01184500 z =   0.04218150
+ x =   0.16572456 y =  -0.23978190 z =   0.07996660
 
  moments of inertia (a.u.)
  ------------------
-         207.974290042501         -12.967301228727         -11.333057100513
-         -12.967301228727         225.301252710556          54.226485128435
-         -11.333057100513          54.226485128435         372.259455887505
+         216.706657417743         -23.015053262331         -23.962865784231
+         -23.015053262331         250.965690357182          79.267442693076
+         -23.962865784231          79.267442693076         341.091177927453
 
      Multipole analysis of the density
      ---------------------------------
@@ -98267,19 +170964,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.172026      0.246404      0.246404     -0.664834
-     1   0 1 0      0.062195     -0.456255     -0.456255      0.974705
-     1   0 0 1     -0.111130     -0.401411     -0.401411      0.691692
+     1   1 0 0     -0.161279     -2.145063     -2.145063      4.128846
+     1   0 1 0      0.073242      3.591593      3.591593     -7.109945
+     1   0 0 1     -0.089015     -1.007745     -1.007745      1.926475
 
-     2   2 0 0    -19.017506    -72.605533    -72.605533    126.193561
-     2   1 1 0      0.182288     -4.476007     -4.476007      9.134303
-     2   1 0 1     -0.011641     -3.284710     -3.284710      6.557779
-     2   0 2 0    -19.124995    -67.779404    -67.779404    116.433812
-     2   0 1 1     -0.464980     16.818571     16.818571    -34.102122
-     2   0 0 2    -20.777285    -21.988059    -21.988059     23.198834
+     2   2 0 0    -19.113747    -70.760763    -70.760763    122.407780
+     2   1 1 0      0.300331     -7.072307     -7.072307     14.444945
+     2   1 0 1      0.198559     -7.256878     -7.256878     14.712314
+     2   0 2 0    -19.413671    -61.136520    -61.136520    102.859370
+     2   0 1 1     -0.805770     24.841820     24.841820    -50.489409
+     2   0 0 2    -20.376952    -32.180525    -32.180525     43.984099
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -98300,28 +171058,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.385122  -1.363127   0.278049   -0.001200   0.000599  -0.000654
-   2 C       0.177101  -0.067573   0.190158   -0.000071   0.000915   0.003589
-   3 H      -3.176886  -1.517042  -1.644346   -0.001955  -0.000493  -0.001972
-   4 H      -3.745064  -0.260513   1.397189   -0.001817   0.001222  -0.000638
-   5 H      -2.231301  -3.266746   1.067361    0.000957   0.000177  -0.000755
-   6 C       2.372293  -1.220505   0.641806    0.000972   0.000930  -0.000483
-   7 H       2.471854  -3.188092   1.215249   -0.001148  -0.000585  -0.000752
-   8 H       4.139793  -0.204407   0.358525    0.000503   0.003282  -0.003108
-   9 H      -0.462707   2.435210  -2.819772    0.000784  -0.007083   0.000697
-  10 C       0.111611   2.597741  -0.829871    0.001348  -0.000925   0.002694
-  11 H      -1.276276   3.770722   0.167736    0.000479   0.000337   0.000835
-  12 H       1.960460   3.526354  -0.731103    0.001148   0.001622   0.000549
+   1 C      -2.240332  -1.572381   0.354415    0.000228   0.000227   0.000040
+   2 C       0.327043  -0.316534   0.172986   -0.000525   0.000076   0.000108
+   3 H      -2.966234  -1.991248  -1.543633    0.000359   0.000308   0.000223
+   4 H      -3.607770  -0.307071   1.268325   -0.000073  -0.000028  -0.000259
+   5 H      -2.149286  -3.335455   1.428895   -0.000056   0.000126  -0.000162
+   6 C       2.408547  -1.311655   1.191733   -0.000289   0.000052   0.000186
+   7 H       2.378052  -3.088958   2.217601    0.000623  -0.000359  -0.000010
+   8 H       4.231151  -0.384943   1.020204   -0.000100   0.000016  -0.000260
+   9 H      -0.250714   1.829290  -3.248471    0.000152  -0.000107   0.000074
+  10 C       0.366451   2.146116  -1.292196   -0.000069  -0.000260   0.000307
+  11 H      -0.936572   3.523318  -0.449833    0.000242   0.000087  -0.000288
+  12 H       2.259967   2.971846  -1.328243   -0.000492  -0.000137   0.000040
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.09   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     9
- neb: final energy  -156.37138746134832     
+ neb: final energy  -156.37321297047339     
  neb: running bead                    10
 
                                  NWChem DFT Module
@@ -98331,6 +171089,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -98347,9 +171115,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -98378,7 +171146,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -98390,317 +171158,573 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    701.2
-   Time prior to 1st pass:    701.2
+   Time after variat. SCF:    114.2
+   Time prior to 1st pass:    114.2
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214733
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.903D+05 #integrals = 8.770D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1145156
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3714385297 -2.75D+02  1.66D-03  7.08D-03   701.9
- d= 0,ls=0.0,diis     2   -156.3731633578 -1.72D-03  3.15D-04  9.39D-05   702.2
- d= 0,ls=0.0,diis     3   -156.3731765940 -1.32D-05  1.51D-04  7.76D-05   702.5
- d= 0,ls=0.0,diis     4   -156.3731864919 -9.90D-06  3.94D-05  4.07D-06   702.8
- d= 0,ls=0.0,diis     5   -156.3731869072 -4.15D-07  1.38D-05  1.17D-06   703.1
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3731870646 -1.57D-07  1.65D-06  4.85D-09   703.4
- d= 0,ls=0.0,diis     7   -156.3731870652 -6.02D-10  1.21D-06  1.26D-09   703.7
+ d= 0,ls=0.0,diis     1   -156.3732268609 -2.76D+02  1.53D-04  6.59D-05   114.3
+ d= 0,ls=0.0,diis     2   -156.3732419104 -1.50D-05  3.30D-05  9.28D-07   114.3
+ d= 0,ls=0.0,diis     3   -156.3732419498 -3.93D-08  1.83D-05  1.21D-06   114.4
+ d= 0,ls=0.0,diis     4   -156.3732421060 -1.56D-07  3.85D-06  5.98D-08   114.4
 
 
-         Total DFT energy =     -156.373187065166
-      One electron energy =     -444.004681327932
-           Coulomb energy =      193.261663126685
-    Exchange-Corr. energy =      -24.576327135895
- Nuclear repulsion energy =      118.946158271975
+         Total DFT energy =     -156.373242106012
+      One electron energy =     -444.459897585130
+           Coulomb energy =      193.494541956029
+    Exchange-Corr. energy =      -24.587105431203
+ Nuclear repulsion energy =      119.179218954291
 
- Numeric. integr. density =       31.999998448360
+ Numeric. integr. density =       31.999996959606
 
-     Total iterative time =      2.5s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.010258D+01
-              MO Center=  1.3D+00, -6.4D-01,  3.4D-01, r^2= 3.2D-02
+ Vector    1  Occ=2.000000D+00  E=-1.013022D+01
+              MO Center=  1.7D-01, -1.7D-01,  8.4D-02, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985106   6 C  s         
+    10      0.985518   2 C  s                11      0.109932   2 C  s         
+    15     -0.094753   2 C  s                30      0.033097   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.014477D-01
-              MO Center=  4.9D-02, -1.1D-02,  5.6D-03, r^2= 1.8D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011327D+01
+              MO Center= -4.8D-01,  1.7D-01, -2.6D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.333691   2 C  s                 6      0.238634   1 C  s         
-    45      0.239505  10 C  s                30      0.200505   6 C  s         
-    11      0.171731   2 C  s                10     -0.161950   2 C  s         
+    40     -0.703071  10 C  s                 1      0.692178   1 C  s         
+    41     -0.081753  10 C  s                 2      0.080535   1 C  s         
+    45      0.072660  10 C  s                 6     -0.071710   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.894384D-01
-              MO Center= -5.5D-01,  2.9D-01, -1.6D-01, r^2= 2.9D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011277D+01
+              MO Center= -5.0D-01,  1.4D-01, -2.4D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.463417   1 C  s                45     -0.460005  10 C  s         
-     1     -0.151901   1 C  s                40      0.150729  10 C  s         
+     1      0.702244   1 C  s                40      0.691339  10 C  s         
+     2      0.078559   1 C  s                41      0.077290  10 C  s         
+     6     -0.061728   1 C  s                45     -0.060600  10 C  s         
+    10      0.028148   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.776512D-01
-              MO Center=  3.2D-01, -1.5D-01,  8.0D-02, r^2= 2.9D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010174D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.3D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.416665   6 C  s                45     -0.295997  10 C  s         
-     6     -0.291852   1 C  s                26      0.172260   6 C  s         
-    12      0.167691   2 C  px               25     -0.163389   6 C  s         
+    25      0.985098   6 C  s                26      0.106429   6 C  s         
+    30     -0.080882   6 C  s                15      0.025147   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.201248D-01
-              MO Center=  4.1D-01, -2.0D-01,  1.1D-01, r^2= 3.5D+00
+ Vector    5  Occ=2.000000D+00  E=-8.025470D-01
+              MO Center=  1.2D-01, -1.4D-01,  5.5D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.464396   2 C  s                30     -0.284615   6 C  s         
-    45     -0.186050  10 C  s                 6     -0.184590   1 C  s         
-    27     -0.183749   6 C  px               43     -0.153416  10 C  py        
+    15      0.333196   2 C  s                 6      0.239448   1 C  s         
+    45      0.239371  10 C  s                30      0.199277   6 C  s         
+    11      0.171763   2 C  s                10     -0.162027   2 C  s         
+    26      0.113917   6 C  s                25     -0.103188   6 C  s         
+     1     -0.099518   1 C  s                40     -0.099484  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.510095D-01
-              MO Center=  3.9D-01, -1.9D-01,  1.0D-01, r^2= 3.2D+00
+ Vector    6  Occ=2.000000D+00  E=-6.901577D-01
+              MO Center= -4.4D-01,  1.3D-01, -2.3D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.230266   6 C  py                3     -0.177082   1 C  px        
-    13      0.173394   2 C  py        
+     6      0.461548   1 C  s                45     -0.461859  10 C  s         
+     1     -0.151310   1 C  s                40      0.151417  10 C  s         
+     2      0.143050   1 C  s                41     -0.143154  10 C  s         
+    13     -0.110079   2 C  py               23      0.093240   5 H  s         
+    51     -0.093321  12 H  s                19      0.084583   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.424057D-01
-              MO Center=  1.1D-01, -4.5D-02,  2.3D-02, r^2= 3.4D+00
+ Vector    7  Occ=2.000000D+00  E=-6.782968D-01
+              MO Center=  3.8D-01, -2.7D-01,  1.9D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.214094   1 C  py               12     -0.201455   2 C  px        
-    27      0.189533   6 C  px               42     -0.190034  10 C  px        
-     8      0.153875   1 C  py               23     -0.150848   5 H  s         
-    51     -0.150069  12 H  s         
+    30      0.416857   6 C  s                 6     -0.293034   1 C  s         
+    45     -0.292652  10 C  s                26      0.172654   6 C  s         
+    25     -0.163782   6 C  s                12      0.161304   2 C  px        
+     1      0.095829   1 C  s                40      0.095708  10 C  s         
+    34      0.094870   7 H  s                36      0.094910   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.288395D-01
-              MO Center= -6.8D-01,  3.7D-01, -2.0D-01, r^2= 2.8D+00
+ Vector    8  Occ=2.000000D+00  E=-5.205915D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.236902   1 C  pz               44      0.237391  10 C  pz        
-     9      0.175048   1 C  pz               48      0.175472  10 C  pz        
-    14      0.150008   2 C  pz        
+    15      0.464206   2 C  s                30     -0.283467   6 C  s         
+     6     -0.185903   1 C  s                45     -0.185771  10 C  s         
+    27     -0.176147   6 C  px               43     -0.140420  10 C  py        
+     3      0.139055   1 C  px               11      0.138919   2 C  s         
+    10     -0.134616   2 C  s                34     -0.126469   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.840379D-01
-              MO Center= -8.5D-01,  4.6D-01, -2.4D-01, r^2= 3.0D+00
+ Vector    9  Occ=2.000000D+00  E=-4.517139D-01
+              MO Center=  4.4D-01, -3.0D-01,  2.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.264108   1 C  pz               44     -0.263492  10 C  pz        
-     9      0.211492   1 C  pz               48     -0.210987  10 C  pz        
-    21      0.162239   4 H  s                19     -0.160945   3 H  s         
-    38      0.161680   9 H  s                49     -0.160714  11 H  s         
+    28      0.212026   6 C  py                3     -0.173244   1 C  px        
+    13      0.162075   2 C  py               27      0.148355   6 C  px        
+    34     -0.143769   7 H  s                36      0.143927   8 H  s         
+    32      0.137089   6 C  py               17      0.117730   2 C  py        
+    35     -0.116381   7 H  s                37      0.116481   8 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.688995D-01
-              MO Center= -5.7D-02, -8.6D-03, -6.4D-03, r^2= 4.2D+00
+ Vector   10  Occ=2.000000D+00  E=-4.431929D-01
+              MO Center=  1.8D-01, -1.7D-01,  8.5D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.240852  10 C  px                4      0.219024   1 C  py        
-    46      0.189414  10 C  px               23     -0.177584   5 H  s         
-     8      0.173052   1 C  py               51      0.171710  12 H  s         
-    24     -0.168678   5 H  s                52      0.163229  12 H  s         
-    28     -0.162071   6 C  py        
+     4      0.195269   1 C  py               42     -0.194849  10 C  px        
+    12     -0.193783   2 C  px               27      0.179810   6 C  px        
+    23     -0.150646   5 H  s                51     -0.150718  12 H  s         
+    46     -0.143230  10 C  px                8      0.139809   1 C  py        
+    16     -0.128196   2 C  px               30      0.124487   6 C  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.641593D-01
-              MO Center= -1.5D-01,  1.4D-01, -6.6D-02, r^2= 3.3D+00
+ Vector   11  Occ=2.000000D+00  E=-4.295220D-01
+              MO Center= -5.7D-01,  1.9D-01, -2.9D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.237064   2 C  px                3     -0.209140   1 C  px        
-    27     -0.209551   6 C  px               42     -0.194121  10 C  px        
-    46     -0.165169  10 C  px                7     -0.163180   1 C  px        
+     5      0.213108   1 C  pz               44      0.212822  10 C  pz        
+     9      0.157180   1 C  pz               48      0.157103  10 C  pz        
+    21      0.137494   4 H  s                19     -0.136778   3 H  s         
+    38     -0.137366   9 H  s                49      0.136861  11 H  s         
+    14      0.135123   2 C  pz                4      0.126766   1 C  py        
 
- Vector   15  Occ=2.000000D+00  E=-3.342679D-01
-              MO Center=  2.3D-01, -1.1D-01,  5.7D-02, r^2= 3.1D+00
+ Vector   12  Occ=2.000000D+00  E=-3.842420D-01
+              MO Center= -7.4D-01,  2.7D-01, -3.7D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.244856   2 C  py               43     -0.241286  10 C  py        
-     3     -0.201096   1 C  px               47     -0.188618  10 C  py        
-    17      0.169921   2 C  py                4     -0.156279   1 C  py        
-    28     -0.155541   6 C  py                7     -0.153929   1 C  px        
-    35      0.153971   7 H  s                37     -0.154016   8 H  s         
+     5      0.236832   1 C  pz               44     -0.236992  10 C  pz        
+     9      0.189642   1 C  pz               48     -0.189672  10 C  pz        
+    21      0.162220   4 H  s                38      0.162105   9 H  s         
+    19     -0.160807   3 H  s                49     -0.160995  11 H  s         
+    22      0.147586   4 H  s                39      0.147485   9 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.416614D-01
-              MO Center=  5.4D-01, -2.7D-01,  1.4D-01, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.691563D-01
+              MO Center=  5.5D-02, -1.1D-01,  2.0D-02, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.357425   6 C  pz               29      0.329976   6 C  pz        
-    18      0.294646   2 C  pz               14      0.292682   2 C  pz        
+    42      0.244589  10 C  px                4      0.194908   1 C  py        
+    46      0.192585  10 C  px               23     -0.173990   5 H  s         
+    51      0.174552  12 H  s                24     -0.164579   5 H  s         
+    52      0.165098  12 H  s                28     -0.155014   6 C  py        
+     8      0.153705   1 C  py                5     -0.132957   1 C  pz        
 
- Vector   17  Occ=0.000000D+00  E= 3.517202D-02
-              MO Center=  4.8D-01, -2.4D-01,  1.3D-01, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.646416D-01
+              MO Center= -8.8D-02, -4.7D-02, -4.5D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.604231   6 C  pz               18      0.582750   2 C  pz        
-    14      0.354293   2 C  pz               29     -0.325118   6 C  pz        
-    22     -0.259058   4 H  s                39      0.258831   9 H  s         
-    20      0.257497   3 H  s                50     -0.257648  11 H  s         
-    32     -0.207252   6 C  py               17      0.200053   2 C  py        
+    12      0.226815   2 C  px                3     -0.204287   1 C  px        
+    27     -0.204113   6 C  px               42     -0.177311  10 C  px        
+     7     -0.158336   1 C  px               46     -0.151965  10 C  px        
+    16      0.142670   2 C  px               14      0.113579   2 C  pz        
+    31     -0.112505   6 C  px               20      0.110392   3 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.193040D-01
-              MO Center= -2.7D-01,  1.6D-01, -8.4D-02, r^2= 6.3D+00
+ Vector   15  Occ=2.000000D+00  E=-3.344531D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.233566   1 C  s                45      1.230891  10 C  s         
-    24     -0.694242   5 H  s                52     -0.696115  12 H  s         
-    30      0.662721   6 C  s                20     -0.618318   3 H  s         
-    22     -0.617644   4 H  s                39     -0.616692   9 H  s         
-    50     -0.616976  11 H  s                37     -0.527955   8 H  s         
+    13      0.227033   2 C  py               43     -0.221514  10 C  py        
+     3     -0.205879   1 C  px               47     -0.173261  10 C  py        
+    12      0.158742   2 C  px                7     -0.157696   1 C  px        
+    17      0.156930   2 C  py               35      0.153386   7 H  s         
+    37     -0.153383   8 H  s                 4     -0.148571   1 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.573748D-01
-              MO Center= -3.5D-01,  2.3D-01, -1.2D-01, r^2= 5.7D+00
+ Vector   16  Occ=2.000000D+00  E=-2.416793D-01
+              MO Center=  5.9D-01, -3.7D-01,  2.9D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    46     -0.804411  10 C  px               52      0.788184  12 H  s         
-    24      0.766125   5 H  s                39     -0.665248   9 H  s         
-    22     -0.658370   4 H  s                50     -0.657736  11 H  s         
-    20     -0.652906   3 H  s                 8      0.589833   1 C  py        
-     7     -0.487735   1 C  px               37      0.462634   8 H  s         
+    33      0.320852   6 C  pz               29      0.296254   6 C  pz        
+    18      0.264140   2 C  pz               14      0.262419   2 C  pz        
+    32      0.190584   6 C  py               28      0.175990   6 C  py        
+    17      0.157257   2 C  py               13      0.156070   2 C  py        
+    20      0.124923   3 H  s                22     -0.125354   4 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.648540D-01
-              MO Center=  5.4D-01, -3.1D-01,  1.6D-01, r^2= 5.3D+00
+ Vector   17  Occ=0.000000D+00  E= 3.559948D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.955156   7 H  s                37     -0.944315   8 H  s         
-    32      0.687818   6 C  py                6      0.549614   1 C  s         
-     8      0.547347   1 C  py               45     -0.543350  10 C  s         
-    24      0.522798   5 H  s                52     -0.489133  12 H  s         
-    46      0.411798  10 C  px               31      0.407023   6 C  px        
+    33     -0.543115   6 C  pz               18      0.523693   2 C  pz        
+    32     -0.322124   6 C  py               14      0.317906   2 C  pz        
+    17      0.311088   2 C  py               29     -0.291587   6 C  pz        
+    22     -0.260860   4 H  s                39      0.260661   9 H  s         
+    20      0.258674   3 H  s                50     -0.258883  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.818556D-01
-              MO Center= -6.7D-01,  3.7D-01, -2.0D-01, r^2= 6.2D+00
+ Vector   18  Occ=0.000000D+00  E= 1.198683D-01
+              MO Center= -1.9D-01,  4.3D-03, -9.8D-02, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.621486   1 C  s                45     -1.628414  10 C  s         
-    24     -0.813474   5 H  s                52      0.810943  12 H  s         
-    39      0.758046   9 H  s                22     -0.752979   4 H  s         
-    50      0.751266  11 H  s                20     -0.744380   3 H  s         
-    47     -0.349156  10 C  py                7     -0.308424   1 C  px        
+     6      1.235805   1 C  s                45      1.236050  10 C  s         
+    24     -0.695636   5 H  s                52     -0.695479  12 H  s         
+    30      0.662148   6 C  s                20     -0.621240   3 H  s         
+    22     -0.619754   4 H  s                39     -0.620034   9 H  s         
+    50     -0.621166  11 H  s                35     -0.526072   7 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.930678D-01
-              MO Center=  1.1D+00, -5.7D-01,  3.0D-01, r^2= 5.0D+00
+ Vector   19  Occ=0.000000D+00  E= 1.579785D-01
+              MO Center= -2.7D-01,  4.1D-02, -1.4D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.833927   6 C  s                35     -1.086037   7 H  s         
-    37     -1.086807   8 H  s                 6     -0.830129   1 C  s         
-    45     -0.812468  10 C  s                24      0.711871   5 H  s         
-    52      0.713402  12 H  s                16     -0.403279   2 C  px        
-    31      0.315560   6 C  px               46     -0.259418  10 C  px        
+    24      0.781293   5 H  s                46     -0.782298  10 C  px        
+    52      0.779383  12 H  s                22     -0.663795   4 H  s         
+    39     -0.664592   9 H  s                20     -0.657106   3 H  s         
+    50     -0.655435  11 H  s                 8      0.542566   1 C  py        
+    35      0.454559   7 H  s                37      0.452043   8 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 1.968434D-01
-              MO Center= -9.5D-01,  5.1D-01, -2.7D-01, r^2= 4.2D+00
+ Vector   20  Occ=0.000000D+00  E= 1.658200D-01
+              MO Center=  6.2D-01, -3.8D-01,  3.0D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.936658   3 H  s                22     -0.932784   4 H  s         
-    39      0.931216   9 H  s                50     -0.934849  11 H  s         
-     9      0.922880   1 C  pz               48      0.918673  10 C  pz        
-    18     -0.539169   2 C  pz               47      0.322465  10 C  py        
-     8      0.317700   1 C  py                5      0.265798   1 C  pz        
+    35      0.955263   7 H  s                37     -0.956199   8 H  s         
+    32      0.637729   6 C  py                6      0.538883   1 C  s         
+    45     -0.539470  10 C  s                52     -0.515582  12 H  s         
+    24      0.512743   5 H  s                 8      0.491602   1 C  py        
+    31      0.446955   6 C  px               46      0.443999  10 C  px        
 
- Vector   24  Occ=0.000000D+00  E= 2.026310D-01
-              MO Center= -1.0D+00,  5.6D-01, -3.0D-01, r^2= 4.3D+00
+ Vector   21  Occ=0.000000D+00  E= 1.828091D-01
+              MO Center= -5.7D-01,  1.9D-01, -2.9D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.989908   3 H  s                50      0.991669  11 H  s         
-    22     -0.982221   4 H  s                39     -0.984563   9 H  s         
-     9      0.885760   1 C  pz               48     -0.886051  10 C  pz        
-    47     -0.309184  10 C  py                8      0.304986   1 C  py        
-     5      0.231171   1 C  pz               44     -0.230745  10 C  pz        
+     6      1.637750   1 C  s                45     -1.637044  10 C  s         
+    24     -0.812534   5 H  s                52      0.812704  12 H  s         
+    22     -0.760382   4 H  s                39      0.758542   9 H  s         
+    20     -0.752991   3 H  s                50      0.753718  11 H  s         
+    47     -0.316230  10 C  py                7     -0.314421   1 C  px        
 
- Vector   25  Occ=0.000000D+00  E= 2.341943D-01
-              MO Center=  1.6D-01, -8.4D-02,  4.1D-02, r^2= 6.2D+00
+ Vector   22  Occ=0.000000D+00  E= 1.944050D-01
+              MO Center=  1.1D+00, -6.3D-01,  5.7D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.050016   5 H  s                52     -1.044016  12 H  s         
-    46      0.893007  10 C  px               35     -0.744343   7 H  s         
-    37      0.739377   8 H  s                 8      0.636773   1 C  py        
-     7     -0.604625   1 C  px               32     -0.527228   6 C  py        
-    22     -0.492048   4 H  s                39      0.494346   9 H  s         
+    30      1.848475   6 C  s                35     -1.091905   7 H  s         
+    37     -1.091467   8 H  s                 6     -0.817997   1 C  s         
+    45     -0.819711  10 C  s                24      0.718736   5 H  s         
+    52      0.718735  12 H  s                16     -0.385787   2 C  px        
+    31      0.299311   6 C  px               46     -0.254733  10 C  px        
 
- Vector   26  Occ=0.000000D+00  E= 2.464363D-01
-              MO Center= -3.1D-01,  1.8D-01, -9.5D-02, r^2= 3.5D+00
+ Vector   23  Occ=0.000000D+00  E= 1.975335D-01
+              MO Center= -8.3D-01,  3.1D-01, -4.2D-01, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.811825   2 C  s                45     -1.065916  10 C  s         
-     6     -1.052512   1 C  s                47      1.020550  10 C  py        
-     7     -0.852372   1 C  px               30     -0.709276   6 C  s         
-     8     -0.654459   1 C  py               16     -0.596977   2 C  px        
-    48     -0.339071  10 C  pz               31      0.319236   6 C  px        
+    20      0.938846   3 H  s                22     -0.934725   4 H  s         
+    39      0.935958   9 H  s                50     -0.938993  11 H  s         
+     9      0.831672   1 C  pz               48      0.825938  10 C  pz        
+    47      0.497967  10 C  py                8      0.492816   1 C  py        
+    18     -0.489238   2 C  pz               17     -0.283147   2 C  py        
 
- Vector   27  Occ=0.000000D+00  E= 3.434942D-01
-              MO Center=  2.0D-01, -8.5D-02,  4.6D-02, r^2= 4.8D+00
+ Vector   24  Occ=0.000000D+00  E= 2.035137D-01
+              MO Center= -9.3D-01,  3.6D-01, -4.7D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.935547   2 C  py                7      1.287120   1 C  px        
-    32     -1.227283   6 C  py               47      1.215338  10 C  py        
-    16      1.172216   2 C  px               45     -1.115466  10 C  s         
-     6      1.103805   1 C  s                35     -1.102516   7 H  s         
-    37      1.101162   8 H  s                31     -0.736805   6 C  px        
+    20      0.995183   3 H  s                50      0.994518  11 H  s         
+    22     -0.987892   4 H  s                39     -0.987810   9 H  s         
+     9      0.799443   1 C  pz               48     -0.794146  10 C  pz        
+    47     -0.479912  10 C  py                8      0.475465   1 C  py        
+     5      0.207945   1 C  pz               44     -0.205644  10 C  pz        
 
- Vector   28  Occ=0.000000D+00  E= 4.355509D-01
-              MO Center=  1.0D+00, -5.2D-01,  2.7D-01, r^2= 3.3D+00
+ Vector   25  Occ=0.000000D+00  E= 2.353638D-01
+              MO Center=  2.4D-01, -2.0D-01,  1.2D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.830521   6 C  s                16      2.616354   2 C  px        
-    31      2.461527   6 C  px               15      2.329076   2 C  s         
-    17     -1.376423   2 C  py               32     -1.290582   6 C  py        
-     8      0.897341   1 C  py               46     -0.787375  10 C  px        
-    18      0.732366   2 C  pz               33      0.687614   6 C  pz        
+    24      1.051463   5 H  s                52     -1.052040  12 H  s         
+    46      0.874638  10 C  px               35     -0.748166   7 H  s         
+    37      0.748673   8 H  s                 8      0.577439   1 C  py        
+     7     -0.556378   1 C  px               22     -0.496085   4 H  s         
+    39      0.497001   9 H  s                32     -0.489923   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.483998D-01
-              MO Center= -4.7D-01,  2.5D-01, -1.4D-01, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.483241D-01
+              MO Center= -2.3D-01,  2.3D-02, -1.2D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.647425   1 C  py               46     -0.630518  10 C  px        
-     4     -0.501944   1 C  py               42      0.468034  10 C  px        
-    23      0.361295   5 H  s                51      0.358941  12 H  s         
-    27     -0.301980   6 C  px               47     -0.276311  10 C  py        
-    15     -0.260072   2 C  s                43      0.247814  10 C  py        
+    15      2.835413   2 C  s                 6     -1.078544   1 C  s         
+    45     -1.077383  10 C  s                47      0.938659  10 C  py        
+     7     -0.887397   1 C  px               30     -0.701351   6 C  s         
+     8     -0.612064   1 C  py               16     -0.583928   2 C  px        
+    48     -0.520763  10 C  pz               31      0.299036   6 C  px        
+
+ Vector   27  Occ=0.000000D+00  E= 3.446279D-01
+              MO Center=  2.5D-01, -2.1D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.808494   2 C  py                7      1.301726   1 C  px        
+    16      1.264516   2 C  px               32     -1.139409   6 C  py        
+     6      1.121417   1 C  s                45     -1.120353  10 C  s         
+    35     -1.104999   7 H  s                37      1.105116   8 H  s         
+    47      1.107715  10 C  py               18     -0.801681   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.362846D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.846105   6 C  s                16     -2.522325   2 C  px        
+    31     -2.367711   6 C  px               15     -2.336195   2 C  s         
+    18     -1.262223   2 C  pz               17      1.204083   2 C  py        
+    33     -1.185148   6 C  pz               32      1.130598   6 C  py        
+     8     -0.830050   1 C  py               46      0.809460  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.484390D-01
+              MO Center= -3.7D-01,  9.4D-02, -1.9D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.636728  10 C  px                8      0.585229   1 C  py        
+    42      0.473935  10 C  px                4     -0.457572   1 C  py        
+    23      0.361081   5 H  s                51      0.361296  12 H  s         
+     9     -0.357419   1 C  pz               27     -0.286456   6 C  px        
+     5      0.268485   1 C  pz               15     -0.265497   2 C  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.927735D-01
+              MO Center= -3.8D-03, -8.1D-02, -6.8D-03, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.879922   1 C  px               47      0.666042  10 C  py        
+    32     -0.607593   6 C  py                3     -0.551225   1 C  px        
+    48     -0.469327  10 C  pz               43     -0.440293  10 C  py        
+    31     -0.428197   6 C  px               17      0.395447   2 C  py        
+    46     -0.378317  10 C  px               34     -0.311955   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.019474D-01
+              MO Center=  3.5D-01, -2.5D-01,  1.7D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.528566   6 C  pz               48      0.506307  10 C  pz        
+     9      0.498624   1 C  pz               33      0.480051   6 C  pz        
+    14     -0.477566   2 C  pz               28     -0.318752   6 C  py        
+     8      0.295613   1 C  py               32      0.293328   6 C  py        
+    47      0.287546  10 C  py               13     -0.284661   2 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.100718D-01
+              MO Center= -1.2D-01, -2.7D-02, -6.6D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.900326   2 C  px               47     -0.852796  10 C  py        
+     7      0.797896   1 C  px               15     -0.724823   2 C  s         
+     3     -0.583663   1 C  px                8      0.563233   1 C  py        
+    43      0.547500  10 C  py               30     -0.519013   6 C  s         
+    48      0.463304  10 C  pz               18      0.450550   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.683283D-01
+              MO Center= -3.5D-01,  8.2D-02, -1.8D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.883613   1 C  pz               48     -0.883864  10 C  pz        
+     8      0.523966   1 C  py               47     -0.524012  10 C  py        
+     5     -0.516199   1 C  pz               44      0.516045  10 C  pz        
+    21     -0.322035   4 H  s                38     -0.321782   9 H  s         
+    19      0.319449   3 H  s                49      0.319975  11 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.128533D-01
+              MO Center=  7.2D-01, -4.3D-01,  3.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.834501   6 C  pz               29     -0.726019   6 C  pz        
+    18     -0.500216   2 C  pz               32      0.496691   6 C  py        
+    28     -0.431579   6 C  py               14      0.418783   2 C  pz        
+    17     -0.295853   2 C  py               13      0.248529   2 C  py        
+    19     -0.242760   3 H  s                21      0.242927   4 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.421271D-01
+              MO Center= -3.9D-02, -6.7D-02, -2.3D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.035851   2 C  py               47      0.790938  10 C  py        
+     7      0.756011   1 C  px               16      0.721018   2 C  px        
+    13     -0.603262   2 C  py                8      0.502520   1 C  py        
+    18     -0.453904   2 C  pz               48     -0.442447  10 C  pz        
+    12     -0.419204   2 C  px               23      0.397080   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.484607D-01
+              MO Center=  1.3D+00, -7.1D-01,  6.6D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.658668   6 C  px               34     -0.649179   7 H  s         
+    36     -0.649696   8 H  s                30      0.526783   6 C  s         
+    27     -0.468132   6 C  px               12     -0.383914   2 C  px        
+     7      0.333774   1 C  px               33      0.328797   6 C  pz        
+    32     -0.313909   6 C  py               46      0.298141  10 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 9.013601D-01
+              MO Center= -1.1D-01, -3.3D-02, -5.9D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.800937   2 C  px               30     -1.464499   6 C  s         
+    46     -1.179426  10 C  px               18      0.896994   2 C  pz        
+    17     -0.860595   2 C  py                8      0.847716   1 C  py        
+     6      0.794228   1 C  s                45      0.793678  10 C  s         
+     9     -0.625954   1 C  pz               24      0.606615   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.302000D-01
+              MO Center= -1.3D-01, -2.1D-02, -7.0D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.250732   1 C  pz               18     -1.247412   2 C  pz        
+    48      1.244816  10 C  pz               47      0.743493  10 C  py        
+     8      0.736133   1 C  py               17     -0.726090   2 C  py        
+    14      0.563095   2 C  pz               20      0.550455   3 H  s         
+    22     -0.550007   4 H  s                39      0.551555   9 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.714047D-01
+              MO Center= -5.7D-01,  1.9D-01, -2.9D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.969448   2 C  px               30     -0.770945   6 C  s         
+    46     -0.515490  10 C  px               19      0.490019   3 H  s         
+    21      0.490025   4 H  s                38      0.490330   9 H  s         
+    49      0.489988  11 H  s                18      0.484879   2 C  pz        
+    17     -0.462752   2 C  py                8      0.451147   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.939574D-01
+              MO Center=  9.9D-02, -1.3D-01,  4.6D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.324846  10 C  px               17     -1.056295   2 C  py        
+     8      0.937827   1 C  py               24      0.772792   5 H  s         
+    52     -0.772580  12 H  s                16     -0.733591   2 C  px        
+     6     -0.702175   1 C  s                 9     -0.700696   1 C  pz        
+    45      0.702015  10 C  s                 7     -0.693676   1 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.043806D+00
+              MO Center= -7.3D-01,  2.7D-01, -3.7D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.673643   2 C  pz               20      0.656773   3 H  s         
+    50     -0.657495  11 H  s                22     -0.635778   4 H  s         
+    39      0.635268   9 H  s                19     -0.566635   3 H  s         
+    49      0.567113  11 H  s                21      0.564210   4 H  s         
+    38     -0.563979   9 H  s                14     -0.380977   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.052908D+00
+              MO Center=  9.5D-01, -5.4D-01,  4.7D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.448196   6 C  py               35      1.313486   7 H  s         
+    37     -1.312877   8 H  s                31      1.004002   6 C  px        
+    46     -0.760021  10 C  px               28     -0.720843   6 C  py        
+    33     -0.626168   6 C  pz                8     -0.538436   1 C  py        
+    27     -0.501553   6 C  px               24     -0.494074   5 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.076640D+00
+              MO Center= -1.0D+00,  4.0D-01, -5.1D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.960047   3 H  s                22     -0.960307   4 H  s         
+    39     -0.958571   9 H  s                50      0.961526  11 H  s         
+     9      0.592964   1 C  pz               21      0.587118   4 H  s         
+    48     -0.586152  10 C  pz               19     -0.582918   3 H  s         
+    38      0.584981   9 H  s                49     -0.584854  11 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.085507D+00
+              MO Center= -7.4D-02, -5.0D-02, -4.3D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.763551   5 H  s                51     -0.763864  12 H  s         
+    24     -0.571546   5 H  s                32     -0.569949   6 C  py        
+    52      0.571706  12 H  s                17     -0.524776   2 C  py        
+    46      0.442245  10 C  px               31     -0.397859   6 C  px        
+    16     -0.367880   2 C  px                7     -0.364613   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.109869D+00
+              MO Center=  3.0D-01, -2.3D-01,  1.5D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.943012   5 H  s                52      0.942085  12 H  s         
+    23     -0.764110   5 H  s                51     -0.763568  12 H  s         
+    31      0.644548   6 C  px               35     -0.623514   7 H  s         
+    37     -0.624072   8 H  s                27     -0.404295   6 C  px        
+    30      0.404401   6 C  s                33      0.322159   6 C  pz        
+
+ Vector   46  Occ=0.000000D+00  E= 1.142873D+00
+              MO Center= -6.7D-01,  2.4D-01, -3.4D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.821866   5 H  s                52     -0.823496  12 H  s         
+     8      0.807149   1 C  py               47      0.724822  10 C  py        
+    46      0.618332  10 C  px                6     -0.541497   1 C  s         
+    45      0.541647  10 C  s                19     -0.481227   3 H  s         
+    49      0.480705  11 H  s                21     -0.477337   4 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167065D+00
+              MO Center=  2.7D-01, -2.1D-01,  1.3D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.732230   2 C  px               30     -1.651975   6 C  s         
+    31      1.390114   6 C  px               18      1.367255   2 C  pz        
+    17     -1.304289   2 C  py               35     -0.730389   7 H  s         
+    37     -0.730882   8 H  s                15      0.721785   2 C  s         
+    33      0.695756   6 C  pz                6      0.667339   1 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.422946D+00
+              MO Center=  4.8D-01, -3.1D-01,  2.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.277453   6 C  s                26     -1.249068   6 C  s         
+    11     -0.929988   2 C  s                15      0.902734   2 C  s         
+    16     -0.769055   2 C  px               35     -0.608399   7 H  s         
+    37     -0.608779   8 H  s                 2     -0.542066   1 C  s         
+    41     -0.541948  10 C  s                 6      0.515830   1 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.516005D+00
+              MO Center=  6.6D-01, -4.0D-01,  3.2D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.103036   2 C  py               16      2.167967   2 C  px        
+    32     -2.164002   6 C  py               31     -1.511976   6 C  px        
+     6      1.378647   1 C  s                18     -1.372529   2 C  pz        
+    45     -1.377536  10 C  s                33      0.957068   6 C  pz        
+     7      0.866670   1 C  px               35     -0.731092   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.743551D+00
+              MO Center=  4.3D-01, -2.9D-01,  2.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.750131   6 C  s                 6     -1.885305   1 C  s         
+    45     -1.886232  10 C  s                15     -1.828805   2 C  s         
+    16     -1.640241   2 C  px               26     -1.316057   6 C  s         
+    31     -0.980160   6 C  px                2      0.937094   1 C  s         
+    41      0.937209  10 C  s                18     -0.821311   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.912755D+00
+              MO Center=  3.0D-02, -9.9D-02,  1.1D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.921735   2 C  s                 6     -2.694087   1 C  s         
+    45     -2.693916  10 C  s                30     -2.155948   6 C  s         
+    11     -1.618568   2 C  s                 2      0.963071   1 C  s         
+    41      0.962881  10 C  s                 7     -0.613205   1 C  px        
+    31      0.572429   6 C  px               24      0.496825   5 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.030632D+00
+              MO Center= -5.0D-01,  1.6D-01, -2.6D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.050221   1 C  s                45     -4.049872  10 C  s         
+    17      2.251396   2 C  py               16      1.574447   2 C  px        
+     2     -1.489445   1 C  s                41      1.489448  10 C  s         
+    18     -0.997798   2 C  pz               32     -0.859889   6 C  py        
+     7      0.752068   1 C  px               47      0.726885  10 C  py        
 
 
  center of mass
  --------------
- x =   0.02453613 y =   0.01084806 z =  -0.00694558
+ x =   0.16682886 y =  -0.23975465 z =   0.07594260
 
  moments of inertia (a.u.)
  ------------------
-         214.695807612154         -13.013269353698         -13.365326059996
-         -13.013269353698         224.215987798252          57.534372040373
-         -13.365326059996          57.534372040373         374.022315435112
+         217.658422186942         -23.464735940202         -24.143939594521
+         -23.464735940202         251.092304546285          79.673040227327
+         -24.143939594521          79.673040227327         340.996471407703
 
      Multipole analysis of the density
      ---------------------------------
@@ -98709,19 +171733,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.169142      0.143380      0.143380     -0.455902
-     1   0 1 0      0.087918     -0.455420     -0.455420      0.998757
-     1   0 0 1     -0.046865      0.261081      0.261081     -0.569028
+     1   1 0 0     -0.162114     -2.157192     -2.157192      4.152270
+     1   0 1 0      0.077522      3.591604      3.591604     -7.105685
+     1   0 0 1     -0.081079     -0.958857     -0.958857      1.836636
 
-     2   2 0 0    -19.041629    -71.696393    -71.696393    124.351156
-     2   1 1 0      0.166636     -4.494643     -4.494643      9.155922
-     2   1 0 1      0.130121     -3.954898     -3.954898      8.039916
-     2   0 2 0    -19.102081    -69.321445    -69.321445    119.540810
-     2   0 1 1     -0.603410     17.881812     17.881812    -36.367035
-     2   0 0 2    -20.690378    -22.619159    -22.619159     24.547940
+     2   2 0 0    -19.121124    -70.617563    -70.617563    122.114001
+     2   1 1 0      0.317691     -7.211125     -7.211125     14.739942
+     2   1 0 1      0.212210     -7.308308     -7.308308     14.828825
+     2   0 2 0    -19.430204    -61.250961    -61.250961    103.071719
+     2   0 1 1     -0.810969     24.957690     24.957690    -50.726349
+     2   0 0 2    -20.359811    -32.364378    -32.364378     44.368945
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -98742,1632 +171827,192 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.349236  -1.400374   0.244156   -0.000251  -0.000674   0.000257
-   2 C       0.196309  -0.079349   0.041024   -0.000367   0.000484  -0.000196
-   3 H      -3.296699  -1.444123  -1.607510   -0.000847  -0.000242  -0.001499
-   4 H      -3.596114  -0.372781   1.554513   -0.000955   0.000784   0.001121
-   5 H      -2.141948  -3.346483   0.921364   -0.000182  -0.001282   0.000311
-   6 C       2.366673  -1.218799   0.647818    0.000358  -0.000437   0.000189
-   7 H       2.412427  -3.161030   1.319636   -0.000146  -0.001356   0.000460
-   8 H       4.175849  -0.250414   0.494601    0.001944   0.001061  -0.000180
-   9 H      -0.758703   2.705785  -2.797895   -0.000656  -0.000138  -0.001508
-  10 C       0.094505   2.631597  -0.902074    0.000150  -0.000201   0.000066
-  11 H      -1.086317   3.794212   0.355487   -0.000844   0.000922   0.001059
-  12 H       1.986104   3.475134  -0.994770    0.001796   0.001081  -0.000079
+   1 C      -2.237246  -1.577769   0.351140    0.000080  -0.000023   0.000064
+   2 C       0.331019  -0.318170   0.158068   -0.000173   0.000059  -0.000068
+   3 H      -2.989890  -1.984440  -1.540529   -0.000084  -0.000005  -0.000186
+   4 H      -3.592016  -0.320153   1.296244   -0.000107   0.000118   0.000077
+   5 H      -2.131222  -3.348948   1.412856    0.000016  -0.000132   0.000062
+   6 C       2.405506  -1.308632   1.196363    0.000200  -0.000071   0.000091
+   7 H       2.351803  -3.077505   2.235362    0.000008  -0.000141   0.000085
+   8 H       4.232197  -0.386270   1.044754    0.000080   0.000042  -0.000006
+   9 H      -0.283862   1.849998  -3.249309   -0.000071  -0.000024  -0.000192
+  10 C       0.368865   2.149652  -1.301319    0.000117   0.000019   0.000008
+  11 H      -0.912828   3.529237  -0.427211   -0.000129   0.000118   0.000055
+  12 H       2.269231   2.961906  -1.361044    0.000064   0.000039   0.000011
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                    10
- neb: final energy  -156.37318706516635     
- i,c1(i)=                    1  -2.4571746741435248     
- i,c1(i)=                    1  -2.4571746741435248     
- i,c1(i)=                    2  -1.1995057438455035     
- i,c1(i)=                    3  0.22092952651213982     
- i,c1(i)=                    1  -2.4571746741435248     
- i,c1(i)=                    2  -1.1995057438455035     
- i,c1(i)=                    3  0.22092952651213982     
- i,c1(i)=                    1  -2.4571746741435248     
- i,c1(i)=                    2  -1.1995057438455035     
- i,c1(i)=                    3  0.22092952651213982     
- i,c1(i)=                    4   9.7778686343391250E-003
- i,c1(i)=                    4   9.7778686343391250E-003
- i,c1(i)=                    5  0.24442352833005818     
- i,c1(i)=                    6   3.5941625723616213E-003
- i,c1(i)=                    7  -2.7493578137102226     
- i,c1(i)=                    8  -2.3915484879211468     
- i,c1(i)=                    9  -1.4528831358317500     
- i,c1(i)=                    4   9.7778686343391250E-003
- i,c1(i)=                    5  0.24442352833005818     
- i,c1(i)=                    6   3.5941625723616213E-003
- i,c1(i)=                    7  -2.7493578137102226     
- i,c1(i)=                    8  -2.3915484879211468     
- i,c1(i)=                    5  0.24442352833005818     
- i,c1(i)=                    6   3.5941625723616213E-003
- i,c1(i)=                    7  -2.7493578137102226     
- i,c1(i)=                    8  -2.3915484879211468     
- i,c1(i)=                    9  -1.4528831358317500     
- i,c1(i)=                   10  -4.0683022719599737     
- i,c1(i)=                   10  -4.0683022719599737     
- i,c1(i)=                   11   8.2634883482159943E-002
- i,c1(i)=                   12  0.40572654903125382     
- i,c1(i)=                   13  -2.4189131274911073     
- i,c1(i)=                    9  -1.4528831358317500     
- i,c1(i)=                   10  -4.0683022719599737     
- i,c1(i)=                   11   8.2634883482159943E-002
- i,c1(i)=                   12  0.40572654903125382     
- i,c1(i)=                   11   8.2634883482159943E-002
- i,c1(i)=                   12  0.40572654903125382     
- i,c1(i)=                   13  -2.4189131274911073     
- i,c1(i)=                   14  -2.4556795329805294     
- i,c1(i)=                   14  -2.4556795329805294     
- i,c1(i)=                   15   1.8727499546433930     
- i,c1(i)=                   16   2.3538121451357235     
- i,c1(i)=                   17  -1.3849105022425447     
- i,c1(i)=                   13  -2.4189131274911073     
- i,c1(i)=                   14  -2.4556795329805294     
- i,c1(i)=                   15   1.8727499546433930     
- i,c1(i)=                   16   2.3538121451357235     
- i,c1(i)=                   15   1.8727499546433930     
- i,c1(i)=                   16   2.3538121451357235     
- i,c1(i)=                   17  -1.3849105022425447     
- i,c1(i)=                   18 -0.25869362523855993     
- i,c1(i)=                   18 -0.25869362523855993     
- i,c1(i)=                   19   2.5474569214251486     
- i,c1(i)=                   20  -2.6454657533629131     
- i,c1(i)=                   21   1.3788259424261762     
- i,c1(i)=                   17  -1.3849105022425447     
- i,c1(i)=                   18 -0.25869362523855993     
- i,c1(i)=                   19   2.5474569214251486     
- i,c1(i)=                   20  -2.6454657533629131     
- i,c1(i)=                   19   2.5474569214251486     
- i,c1(i)=                   20  -2.6454657533629131     
- i,c1(i)=                   21   1.3788259424261762     
- i,c1(i)=                   22   4.0624703342569939     
- i,c1(i)=                   22   4.0624703342569939     
- i,c1(i)=                   23 -0.23067535484234258     
- i,c1(i)=                   24 -0.40700071921955000     
- i,c1(i)=                   21   1.3788259424261762     
- i,c1(i)=                   22   4.0624703342569939     
- i,c1(i)=                   23 -0.23067535484234258     
- i,c1(i)=                   24 -0.40700071921955000     
- i,c1(i)=                   25   2.2176784392060469     
- i,c1(i)=                   26  -2.5846082050445074     
- i,c1(i)=                   27  -1.9469347801422354     
- i,c1(i)=                   28  0.11054425664666735     
- i,c1(i)=                   29   2.7639901244381249     
- i,c1(i)=                   30   4.0386182707019963E-002
- i,c1(i)=                   31  -1.5824198526257465     
- i,c1(i)=                   32   3.9075799162213798     
- i,c1(i)=                   23 -0.23067535484234258     
- i,c1(i)=                   24 -0.40700071921955000     
- i,c1(i)=                   25   2.2176784392060469     
- i,c1(i)=                   26  -2.5846082050445074     
- i,c1(i)=                   27  -1.9469347801422354     
- i,c1(i)=                   28  0.11054425664666735     
- i,c1(i)=                   29   2.7639901244381249     
- i,c1(i)=                   25   2.2176784392060469     
- i,c1(i)=                   26  -2.5846082050445074     
- i,c1(i)=                   27  -1.9469347801422354     
- i,c1(i)=                   28  0.11054425664666735     
- i,c1(i)=                   29   2.7639901244381249     
- i,c1(i)=                   30   4.0386182707019963E-002
- i,c1(i)=                   31  -1.5824198526257465     
- i,c1(i)=                   32   3.9075799162213798     
- i,c1(i)=                   33  0.22929124275818830     
- i,c1(i)=                   34   1.8896297932596318     
- i,c1(i)=                   35   3.7737780943670907     
- i,c1(i)=                   30   4.0386182707019963E-002
- i,c1(i)=                   31  -1.5824198526257465     
- i,c1(i)=                   32   3.9075799162213798     
- i,c1(i)=                   33  0.22929124275818830     
- i,c1(i)=                   34   1.8896297932596318     
- i,c1(i)=                   35   3.7737780943670907     
- i,c1(i)=                   36 -0.11707253298324499     
- i,c1(i)=                   37  -2.4510877283072574     
- i,c1(i)=                   38  -1.2422620583272985     
- i,c1(i)=                   39  0.26818890272914780     
- i,c1(i)=                   40  -1.0332137020481700E-002
- i,c1(i)=                   33  0.22929124275818830     
- i,c1(i)=                   34   1.8896297932596318     
- i,c1(i)=                   35   3.7737780943670907     
- i,c1(i)=                   36 -0.11707253298324499     
- i,c1(i)=                   36 -0.11707253298324499     
- i,c1(i)=                   37  -2.4510877283072574     
- i,c1(i)=                   38  -1.2422620583272985     
- i,c1(i)=                   39  0.26818890272914780     
- i,c1(i)=                   40  -1.0332137020481700E-002
- i,c1(i)=                   41  0.25430938487264976     
- i,c1(i)=                   42  0.15110981062635831     
- i,c1(i)=                   37  -2.4510877283072574     
- i,c1(i)=                   38  -1.2422620583272985     
- i,c1(i)=                   41  0.25430938487264976     
- i,c1(i)=                   42  0.15110981062635831     
- i,c1(i)=                   43  -2.7467238836241838     
- i,c1(i)=                   44  -2.2656621148904250     
- i,c1(i)=                   45  -1.5210614785647876     
- i,c1(i)=                   46  -4.0693290161402906     
- i,c1(i)=                   47   5.6968466422540080E-004
- i,c1(i)=                   39  0.26818890272914780     
- i,c1(i)=                   40  -1.0332137020481700E-002
- i,c1(i)=                   41  0.25430938487264976     
- i,c1(i)=                   42  0.15110981062635831     
- i,c1(i)=                   43  -2.7467238836241838     
- i,c1(i)=                   43  -2.7467238836241838     
- i,c1(i)=                   44  -2.2656621148904250     
- i,c1(i)=                   45  -1.5210614785647876     
- i,c1(i)=                   46  -4.0693290161402906     
- i,c1(i)=                   47   5.6968466422540080E-004
- i,c1(i)=                   48  0.58055093266416646     
- i,c1(i)=                   49  -2.3785730877751736     
- i,c1(i)=                   50  -2.6745736841945016     
- i,c1(i)=                   51   1.7687939464711946     
- i,c1(i)=                   52   2.3255340197542327     
- i,c1(i)=                   44  -2.2656621148904250     
- i,c1(i)=                   45  -1.5210614785647876     
- i,c1(i)=                   46  -4.0693290161402906     
- i,c1(i)=                   47   5.6968466422540080E-004
- i,c1(i)=                   48  0.58055093266416646     
- i,c1(i)=                   48  0.58055093266416646     
- i,c1(i)=                   49  -2.3785730877751736     
- i,c1(i)=                   50  -2.6745736841945016     
- i,c1(i)=                   51   1.7687939464711946     
- i,c1(i)=                   52   2.3255340197542327     
- i,c1(i)=                   53  -1.3404340476956267     
- i,c1(i)=                   54 -0.20379779983691387     
- i,c1(i)=                   55   2.4574028284021168     
- i,c1(i)=                   56  -2.8471366192937069     
- i,c1(i)=                   57   1.2122096639196853     
- i,c1(i)=                   49  -2.3785730877751736     
- i,c1(i)=                   50  -2.6745736841945016     
- i,c1(i)=                   51   1.7687939464711946     
- i,c1(i)=                   53  -1.3404340476956267     
- i,c1(i)=                   54 -0.20379779983691387     
- i,c1(i)=                   55   2.4574028284021168     
- i,c1(i)=                   56  -2.8471366192937069     
- i,c1(i)=                   57   1.2122096639196853     
- i,c1(i)=                   58   4.0601212848582646     
- i,c1(i)=                   58   4.0601212848582646     
- i,c1(i)=                   59 -0.21602063406125832     
- i,c1(i)=                   60 -0.14194778598171096     
- i,c1(i)=                   61   2.1493050406436227     
- i,c1(i)=                   52   2.3255340197542327     
- i,c1(i)=                   53  -1.3404340476956267     
- i,c1(i)=                   54 -0.20379779983691387     
- i,c1(i)=                   55   2.4574028284021168     
- i,c1(i)=                   56  -2.8471366192937069     
- i,c1(i)=                   62  -2.2086636161369948     
- i,c1(i)=                   63  -2.0784587535392425     
- i,c1(i)=                   64  0.11228694554200749     
- i,c1(i)=                   57   1.2122096639196853     
- i,c1(i)=                   58   4.0601212848582646     
- i,c1(i)=                   59 -0.21602063406125832     
- i,c1(i)=                   60 -0.14194778598171096     
- i,c1(i)=                   61   2.1493050406436227     
- i,c1(i)=                   62  -2.2086636161369948     
- i,c1(i)=                   63  -2.0784587535392425     
- i,c1(i)=                   65   2.7668327590854975     
- i,c1(i)=                   66   3.4528315675106842E-002
- i,c1(i)=                   67  -1.5632953849763622     
- i,c1(i)=                   68   3.9437375921457973     
- i,c1(i)=                   59 -0.21602063406125832     
- i,c1(i)=                   60 -0.14194778598171096     
- i,c1(i)=                   61   2.1493050406436227     
- i,c1(i)=                   62  -2.2086636161369948     
- i,c1(i)=                   64  0.11228694554200749     
- i,c1(i)=                   65   2.7668327590854975     
- i,c1(i)=                   66   3.4528315675106842E-002
- i,c1(i)=                   67  -1.5632953849763622     
- i,c1(i)=                   68   3.9437375921457973     
- i,c1(i)=                   69  0.11794887444861341     
- i,c1(i)=                   70   1.9304238347417271     
- i,c1(i)=                   71   3.6884080693319885     
- i,c1(i)=                   63  -2.0784587535392425     
- i,c1(i)=                   64  0.11228694554200749     
- i,c1(i)=                   69  0.11794887444861341     
- i,c1(i)=                   70   1.9304238347417271     
- i,c1(i)=                   72 -0.23137126737390204     
- i,c1(i)=                   73  -2.4472485246167839     
- i,c1(i)=                   74  -1.2788887311806958     
- i,c1(i)=                   75  0.30167543140924286     
- i,c1(i)=                   76  -3.2265522209770844E-002
- i,c1(i)=                   65   2.7668327590854975     
- i,c1(i)=                   66   3.4528315675106842E-002
- i,c1(i)=                   67  -1.5632953849763622     
- i,c1(i)=                   68   3.9437375921457973     
- i,c1(i)=                   69  0.11794887444861341     
- i,c1(i)=                   71   3.6884080693319885     
- i,c1(i)=                   72 -0.23137126737390204     
- i,c1(i)=                   73  -2.4472485246167839     
- i,c1(i)=                   74  -1.2788887311806958     
- i,c1(i)=                   75  0.30167543140924286     
- i,c1(i)=                   77  0.26940802516509144     
- i,c1(i)=                   78  0.30342850674293426     
- i,c1(i)=                   79  -2.7742957142711400     
- i,c1(i)=                   80  -2.1173170698892285     
- i,c1(i)=                   81  -1.5855019980660585     
- i,c1(i)=                   70   1.9304238347417271     
- i,c1(i)=                   71   3.6884080693319885     
- i,c1(i)=                   72 -0.23137126737390204     
- i,c1(i)=                   73  -2.4472485246167839     
- i,c1(i)=                   74  -1.2788887311806958     
- i,c1(i)=                   76  -3.2265522209770844E-002
- i,c1(i)=                   77  0.26940802516509144     
- i,c1(i)=                   78  0.30342850674293426     
- i,c1(i)=                   79  -2.7742957142711400     
- i,c1(i)=                   80  -2.1173170698892285     
- i,c1(i)=                   82  -4.0619002294741851     
- i,c1(i)=                   83  -8.5761156470534131E-002
- i,c1(i)=                   84  0.76425908835829603     
- i,c1(i)=                   85  -2.3296459253041477     
- i,c1(i)=                   75  0.30167543140924286     
- i,c1(i)=                   76  -3.2265522209770844E-002
- i,c1(i)=                   77  0.26940802516509144     
- i,c1(i)=                   81  -1.5855019980660585     
- i,c1(i)=                   82  -4.0619002294741851     
- i,c1(i)=                   83  -8.5761156470534131E-002
- i,c1(i)=                   84  0.76425908835829603     
- i,c1(i)=                   86  -2.8730013016741704     
- i,c1(i)=                   87   1.6273050199249437     
- i,c1(i)=                   88   2.3036595167466816     
- i,c1(i)=                   78  0.30342850674293426     
- i,c1(i)=                   79  -2.7742957142711400     
- i,c1(i)=                   80  -2.1173170698892285     
- i,c1(i)=                   85  -2.3296459253041477     
- i,c1(i)=                   86  -2.8730013016741704     
- i,c1(i)=                   87   1.6273050199249437     
- i,c1(i)=                   89  -1.2827154368313045     
- i,c1(i)=                   90 -0.13658594273722388     
- i,c1(i)=                   91   2.3813337858481574     
- i,c1(i)=                   92  -2.9887265694878780     
- i,c1(i)=                   93   1.0354858092253258     
- i,c1(i)=                   81  -1.5855019980660585     
- i,c1(i)=                   82  -4.0619002294741851     
- i,c1(i)=                   83  -8.5761156470534131E-002
- i,c1(i)=                   84  0.76425908835829603     
- i,c1(i)=                   88   2.3036595167466816     
- i,c1(i)=                   89  -1.2827154368313045     
- i,c1(i)=                   90 -0.13658594273722388     
- i,c1(i)=                   91   2.3813337858481574     
- i,c1(i)=                   92  -2.9887265694878780     
- i,c1(i)=                   94   4.0588977872434135     
- i,c1(i)=                   95 -0.21769065687827996     
- i,c1(i)=                   96  0.10467768799569173     
- i,c1(i)=                   97   2.0430524052206072     
- i,c1(i)=                   85  -2.3296459253041477     
- i,c1(i)=                   86  -2.8730013016741704     
- i,c1(i)=                   87   1.6273050199249437     
- i,c1(i)=                   88   2.3036595167466816     
- i,c1(i)=                   93   1.0354858092253258     
- i,c1(i)=                   94   4.0588977872434135     
- i,c1(i)=                   95 -0.21769065687827996     
- i,c1(i)=                   96  0.10467768799569173     
- i,c1(i)=                   98  -1.7224046661292245     
- i,c1(i)=                   99  -2.1413622476314478     
- i,c1(i)=                  100  0.11243270545348943     
- i,c1(i)=                  101   2.7670994393604080     
- i,c1(i)=                  102   3.3844555982218208E-002
- i,c1(i)=                   89  -1.2827154368313045     
- i,c1(i)=                   90 -0.13658594273722388     
- i,c1(i)=                   91   2.3813337858481574     
- i,c1(i)=                   92  -2.9887265694878780     
- i,c1(i)=                   93   1.0354858092253258     
- i,c1(i)=                   97   2.0430524052206072     
- i,c1(i)=                   98  -1.7224046661292245     
- i,c1(i)=                   99  -2.1413622476314478     
- i,c1(i)=                  100  0.11243270545348943     
- i,c1(i)=                  101   2.7670994393604080     
- i,c1(i)=                  103  -1.5456839103735085     
- i,c1(i)=                  104   3.9656131867864777     
- i,c1(i)=                  105   4.8550481922625913E-002
- i,c1(i)=                   94   4.0588977872434135     
- i,c1(i)=                   95 -0.21769065687827996     
- i,c1(i)=                  102   3.3844555982218208E-002
- i,c1(i)=                  103  -1.5456839103735085     
- i,c1(i)=                  106   1.9603402057730943     
- i,c1(i)=                  107   3.6121916393903057     
- i,c1(i)=                  108 -0.31481543121227618     
- i,c1(i)=                  109  -2.4371268030004294     
- i,c1(i)=                  110  -1.2976300479320804     
- i,c1(i)=                   96  0.10467768799569173     
- i,c1(i)=                   97   2.0430524052206072     
- i,c1(i)=                   98  -1.7224046661292245     
- i,c1(i)=                   99  -2.1413622476314478     
- i,c1(i)=                  100  0.11243270545348943     
- i,c1(i)=                  104   3.9656131867864777     
- i,c1(i)=                  105   4.8550481922625913E-002
- i,c1(i)=                  106   1.9603402057730943     
- i,c1(i)=                  107   3.6121916393903057     
- i,c1(i)=                  108 -0.31481543121227618     
- i,c1(i)=                  111  0.29966795677604113     
- i,c1(i)=                  112  -4.7965240194338968E-002
- i,c1(i)=                  113  0.29710587773586228     
- i,c1(i)=                  114  0.39014945132469786     
- i,c1(i)=                  101   2.7670994393604080     
- i,c1(i)=                  102   3.3844555982218208E-002
- i,c1(i)=                  103  -1.5456839103735085     
- i,c1(i)=                  109  -2.4371268030004294     
- i,c1(i)=                  110  -1.2976300479320804     
- i,c1(i)=                  111  0.29966795677604113     
- i,c1(i)=                  112  -4.7965240194338968E-002
- i,c1(i)=                  115  -2.8749767201549576     
- i,c1(i)=                  116  -1.9612240881491971     
- i,c1(i)=                  117  -1.6392330495409786     
- i,c1(i)=                  118  -4.0032472300441038     
- i,c1(i)=                  104   3.9656131867864777     
- i,c1(i)=                  105   4.8550481922625913E-002
- i,c1(i)=                  106   1.9603402057730943     
- i,c1(i)=                  107   3.6121916393903057     
- i,c1(i)=                  113  0.29710587773586228     
- i,c1(i)=                  114  0.39014945132469786     
- i,c1(i)=                  115  -2.8749767201549576     
- i,c1(i)=                  116  -1.9612240881491971     
- i,c1(i)=                  119 -0.14040193367458306     
- i,c1(i)=                  120  0.95427927851308270     
- i,c1(i)=                  108 -0.31481543121227618     
- i,c1(i)=                  109  -2.4371268030004294     
- i,c1(i)=                  117  -1.6392330495409786     
- i,c1(i)=                  118  -4.0032472300441038     
- i,c1(i)=                  119 -0.14040193367458306     
- i,c1(i)=                  120  0.95427927851308270     
- i,c1(i)=                  121  -2.2593260373254234     
- i,c1(i)=                  122  -3.0082554559399100     
- i,c1(i)=                  123   1.4652483495115849     
- i,c1(i)=                  121  -2.2593260373254234     
- i,c1(i)=                  122  -3.0082554559399100     
- i,c1(i)=                  123   1.4652483495115849     
- i,c1(i)=                  124   2.3091977469262885     
- i,c1(i)=                  125  -1.2245048847554045     
- i,c1(i)=                  110  -1.2976300479320804     
- i,c1(i)=                  111  0.29966795677604113     
- i,c1(i)=                  112  -4.7965240194338968E-002
- i,c1(i)=                  113  0.29710587773586228     
- i,c1(i)=                  114  0.39014945132469786     
- i,c1(i)=                  126  -7.0654766496680149E-002
- i,c1(i)=                  127   2.3474431875088797     
- i,c1(i)=                  124   2.3091977469262885     
- i,c1(i)=                  125  -1.2245048847554045     
- i,c1(i)=                  128  -3.0472748799093741     
- i,c1(i)=                  129  0.96145167745624593     
- i,c1(i)=                  130   4.0706541363061195     
- i,c1(i)=                  131 -0.20766673785241885     
- i,c1(i)=                  132  0.30790725984795153     
- i,c1(i)=                  133   1.7151348677755667     
- i,c1(i)=                  115  -2.8749767201549576     
- i,c1(i)=                  116  -1.9612240881491971     
- i,c1(i)=                  117  -1.6392330495409786     
- i,c1(i)=                  118  -4.0032472300441038     
- i,c1(i)=                  119 -0.14040193367458306     
- i,c1(i)=                  120  0.95427927851308270     
- i,c1(i)=                  121  -2.2593260373254234     
- i,c1(i)=                  126  -7.0654766496680149E-002
- i,c1(i)=                  127   2.3474431875088797     
- i,c1(i)=                  128  -3.0472748799093741     
- i,c1(i)=                  129  0.96145167745624593     
- i,c1(i)=                  130   4.0706541363061195     
- i,c1(i)=                  131 -0.20766673785241885     
- i,c1(i)=                  132  0.30790725984795153     
- i,c1(i)=                  134 -0.94179436188978638     
- i,c1(i)=                  135  -2.0549842735511969     
- i,c1(i)=                  136  0.10213052972353359     
- i,c1(i)=                  122  -3.0082554559399100     
- i,c1(i)=                  123   1.4652483495115849     
- i,c1(i)=                  133   1.7151348677755667     
- i,c1(i)=                  134 -0.94179436188978638     
- i,c1(i)=                  137   2.7757589423551403     
- i,c1(i)=                  138  -3.1978443352477633E-002
- i,c1(i)=                  139  -1.5456714804848020     
- i,c1(i)=                  140   3.9654507461469928     
- i,c1(i)=                  141   4.8458913906605727E-002
- i,c1(i)=                  124   2.3091977469262885     
- i,c1(i)=                  125  -1.2245048847554045     
- i,c1(i)=                  126  -7.0654766496680149E-002
- i,c1(i)=                  127   2.3474431875088797     
- i,c1(i)=                  128  -3.0472748799093741     
- i,c1(i)=                  135  -2.0549842735511969     
- i,c1(i)=                  136  0.10213052972353359     
- i,c1(i)=                  137   2.7757589423551403     
- i,c1(i)=                  138  -3.1978443352477633E-002
- i,c1(i)=                  139  -1.5456714804848020     
- i,c1(i)=                  142   1.9680446678689043     
- i,c1(i)=                  143   3.6025568883172374     
- i,c1(i)=                  144 -0.35380325166166432     
- i,c1(i)=                  145  -2.4379203502979450     
- i,c1(i)=                  129  0.96145167745624593     
- i,c1(i)=                  130   4.0706541363061195     
- i,c1(i)=                  131 -0.20766673785241885     
- i,c1(i)=                  140   3.9654507461469928     
- i,c1(i)=                  141   4.8458913906605727E-002
- i,c1(i)=                  142   1.9680446678689043     
- i,c1(i)=                  143   3.6025568883172374     
- i,c1(i)=                  146  -1.3042418976547907     
- i,c1(i)=                  147  0.29328018983285187     
- i,c1(i)=                  132  0.30790725984795153     
- i,c1(i)=                  133   1.7151348677755667     
- i,c1(i)=                  134 -0.94179436188978638     
- i,c1(i)=                  144 -0.35380325166166432     
- i,c1(i)=                  145  -2.4379203502979450     
- i,c1(i)=                  148   2.1840040944706100E-002
- i,c1(i)=                  149  0.21596208027318339     
- i,c1(i)=                  150  0.26536786457806794     
- i,c1(i)=                  151  -2.9903209731571172     
- i,c1(i)=                  152  -1.9249262766777024     
- i,c1(i)=                  153  -1.6165013069146084     
- i,c1(i)=                  154  -3.9356644131561604     
- i,c1(i)=                  135  -2.0549842735511969     
- i,c1(i)=                  136  0.10213052972353359     
- i,c1(i)=                  137   2.7757589423551403     
- i,c1(i)=                  138  -3.1978443352477633E-002
- i,c1(i)=                  139  -1.5456714804848020     
- i,c1(i)=                  146  -1.3042418976547907     
- i,c1(i)=                  147  0.29328018983285187     
- i,c1(i)=                  148   2.1840040944706100E-002
- i,c1(i)=                  149  0.21596208027318339     
- i,c1(i)=                  150  0.26536786457806794     
- i,c1(i)=                  151  -2.9903209731571172     
- i,c1(i)=                  152  -1.9249262766777024     
- i,c1(i)=                  155 -0.10031103742409569     
- i,c1(i)=                  156   1.0334959053454824     
- i,c1(i)=                  157  -2.2609914614245401     
- i,c1(i)=                  158  -3.0064682726981271     
- i,c1(i)=                  140   3.9654507461469928     
- i,c1(i)=                  141   4.8458913906605727E-002
- i,c1(i)=                  142   1.9680446678689043     
- i,c1(i)=                  143   3.6025568883172374     
- i,c1(i)=                  153  -1.6165013069146084     
- i,c1(i)=                  154  -3.9356644131561604     
- i,c1(i)=                  155 -0.10031103742409569     
- i,c1(i)=                  156   1.0334959053454824     
- i,c1(i)=                  159   1.4620800205111304     
- i,c1(i)=                  160   2.3723207109335189     
- i,c1(i)=                  144 -0.35380325166166432     
- i,c1(i)=                  145  -2.4379203502979450     
- i,c1(i)=                  157  -2.2609914614245401     
- i,c1(i)=                  158  -3.0064682726981271     
- i,c1(i)=                  161  -1.2818372320096767     
- i,c1(i)=                  162  0.11729445921460514     
- i,c1(i)=                  163   2.3891924028670757     
- i,c1(i)=                  164  -3.1288140521922116     
- i,c1(i)=                  165   1.1014664843687663     
- i,c1(i)=                  166   4.1171982128369029     
- i,c1(i)=                  146  -1.3042418976547907     
- i,c1(i)=                  147  0.29328018983285187     
- i,c1(i)=                  148   2.1840040944706100E-002
- i,c1(i)=                  149  0.21596208027318339     
- i,c1(i)=                  150  0.26536786457806794     
- i,c1(i)=                  159   1.4620800205111304     
- i,c1(i)=                  160   2.3723207109335189     
- i,c1(i)=                  161  -1.2818372320096767     
- i,c1(i)=                  162  0.11729445921460514     
- i,c1(i)=                  163   2.3891924028670757     
- i,c1(i)=                  167 -0.20508781536813028     
- i,c1(i)=                  168  0.30194354202484291     
- i,c1(i)=                  151  -2.9903209731571172     
- i,c1(i)=                  152  -1.9249262766777024     
- i,c1(i)=                  164  -3.1288140521922116     
- i,c1(i)=                  165   1.1014664843687663     
- i,c1(i)=                  166   4.1171982128369029     
- i,c1(i)=                  169   1.1216833377232276     
- i,c1(i)=                  170 -0.17985269273748919     
- i,c1(i)=                  171  -2.0379689207190150     
- i,c1(i)=                  172  0.10075922339323824     
- i,c1(i)=                  173   2.7582501956765646     
- i,c1(i)=                  153  -1.6165013069146084     
- i,c1(i)=                  154  -3.9356644131561604     
- i,c1(i)=                  155 -0.10031103742409569     
- i,c1(i)=                  156   1.0334959053454824     
- i,c1(i)=                  157  -2.2609914614245401     
- i,c1(i)=                  167 -0.20508781536813028     
- i,c1(i)=                  168  0.30194354202484291     
- i,c1(i)=                  169   1.1216833377232276     
- i,c1(i)=                  170 -0.17985269273748919     
- i,c1(i)=                  171  -2.0379689207190150     
- i,c1(i)=                  174 -0.20993587435655378     
- i,c1(i)=                  175  -1.5504119969276022     
- i,c1(i)=                  176   3.8985491941855304     
- i,c1(i)=                  158  -3.0064682726981271     
- i,c1(i)=                  159   1.4620800205111304     
- i,c1(i)=                  172  0.10075922339323824     
- i,c1(i)=                  173   2.7582501956765646     
- i,c1(i)=                  177   6.3452041712917628E-002
- i,c1(i)=                  178   1.9556997716227991     
- i,c1(i)=                  179   3.6408213381488963     
- i,c1(i)=                  180 -0.34319273221358293     
- i,c1(i)=                  181  -2.4307605462942456     
- i,c1(i)=                  182  -1.3164099170643999     
- i,c1(i)=                  160   2.3723207109335189     
- i,c1(i)=                  161  -1.2818372320096767     
- i,c1(i)=                  162  0.11729445921460514     
- i,c1(i)=                  163   2.3891924028670757     
- i,c1(i)=                  164  -3.1288140521922116     
- i,c1(i)=                  165   1.1014664843687663     
- i,c1(i)=                  174 -0.20993587435655378     
- i,c1(i)=                  175  -1.5504119969276022     
- i,c1(i)=                  176   3.8985491941855304     
- i,c1(i)=                  177   6.3452041712917628E-002
- i,c1(i)=                  178   1.9556997716227991     
- i,c1(i)=                  179   3.6408213381488963     
- i,c1(i)=                  183  0.29513735097466420     
- i,c1(i)=                  184  0.14026777807065544     
- i,c1(i)=                  185   9.5749090777663484E-003
- i,c1(i)=                  186  0.28944798861691495     
- i,c1(i)=                  166   4.1171982128369029     
- i,c1(i)=                  167 -0.20508781536813028     
- i,c1(i)=                  168  0.30194354202484291     
- i,c1(i)=                  180 -0.34319273221358293     
- i,c1(i)=                  181  -2.4307605462942456     
- i,c1(i)=                  182  -1.3164099170643999     
- i,c1(i)=                  183  0.29513735097466420     
- i,c1(i)=                  169   1.1216833377232276     
- i,c1(i)=                  170 -0.17985269273748919     
- i,c1(i)=                  184  0.14026777807065544     
- i,c1(i)=                  185   9.5749090777663484E-003
- i,c1(i)=                  187  -3.0040713281442719     
- i,c1(i)=                  188  -1.8998531860147310     
- i,c1(i)=                  189  -1.6190210965393903     
- i,c1(i)=                  190  -3.9190297217952410     
- i,c1(i)=                  191  -7.5176660754496180E-002
- i,c1(i)=                  192   1.0274716021597101     
- i,c1(i)=                  193  -2.2925531862875212     
- i,c1(i)=                  194  -3.0060601007967782     
- i,c1(i)=                  171  -2.0379689207190150     
- i,c1(i)=                  172  0.10075922339323824     
- i,c1(i)=                  173   2.7582501956765646     
- i,c1(i)=                  174 -0.20993587435655378     
- i,c1(i)=                  175  -1.5504119969276022     
- i,c1(i)=                  186  0.28944798861691495     
- i,c1(i)=                  187  -3.0040713281442719     
- i,c1(i)=                  188  -1.8998531860147310     
- i,c1(i)=                  189  -1.6190210965393903     
- i,c1(i)=                  190  -3.9190297217952410     
- i,c1(i)=                  191  -7.5176660754496180E-002
- i,c1(i)=                  195   1.4647115634138661     
- i,c1(i)=                  196   2.3864418427316458     
- i,c1(i)=                  176   3.8985491941855304     
- i,c1(i)=                  177   6.3452041712917628E-002
- i,c1(i)=                  178   1.9556997716227991     
- i,c1(i)=                  192   1.0274716021597101     
- i,c1(i)=                  193  -2.2925531862875212     
- i,c1(i)=                  197  -1.2830263967960609     
- i,c1(i)=                  198  0.40055455093467729     
- i,c1(i)=                  199   2.4496882467060010     
- i,c1(i)=                  200  -3.1674960460566659     
- i,c1(i)=                  201   1.1462602713917300     
- i,c1(i)=                  179   3.6408213381488963     
- i,c1(i)=                  180 -0.34319273221358293     
- i,c1(i)=                  181  -2.4307605462942456     
- i,c1(i)=                  182  -1.3164099170643999     
- i,c1(i)=                  194  -3.0060601007967782     
- i,c1(i)=                  195   1.4647115634138661     
- i,c1(i)=                  196   2.3864418427316458     
- i,c1(i)=                  197  -1.2830263967960609     
- i,c1(i)=                  198  0.40055455093467729     
- i,c1(i)=                  202   4.1174847949187896     
- i,c1(i)=                  203 -0.18050359555502402     
- i,c1(i)=                  204  0.23849000901784137     
- i,c1(i)=                  183  0.29513735097466420     
- i,c1(i)=                  184  0.14026777807065544     
- i,c1(i)=                  199   2.4496882467060010     
- i,c1(i)=                  200  -3.1674960460566659     
- i,c1(i)=                  201   1.1462602713917300     
- i,c1(i)=                  205  0.68989337322178590     
- i,c1(i)=                  206  0.58010242392760547     
- i,c1(i)=                  207  -2.1486861857238018     
- i,c1(i)=                  208  0.12884450951614981     
- i,c1(i)=                  209   2.6891421626697682     
- i,c1(i)=                  210 -0.47587779952832632     
- i,c1(i)=                  185   9.5749090777663484E-003
- i,c1(i)=                  186  0.28944798861691495     
- i,c1(i)=                  187  -3.0040713281442719     
- i,c1(i)=                  188  -1.8998531860147310     
- i,c1(i)=                  189  -1.6190210965393903     
- i,c1(i)=                  190  -3.9190297217952410     
- i,c1(i)=                  202   4.1174847949187896     
- i,c1(i)=                  203 -0.18050359555502402     
- i,c1(i)=                  204  0.23849000901784137     
- i,c1(i)=                  205  0.68989337322178590     
- i,c1(i)=                  206  0.58010242392760547     
- i,c1(i)=                  207  -2.1486861857238018     
- i,c1(i)=                  191  -7.5176660754496180E-002
- i,c1(i)=                  192   1.0274716021597101     
- i,c1(i)=                  208  0.12884450951614981     
- i,c1(i)=                  209   2.6891421626697682     
- i,c1(i)=                  211  -1.5464484792862854     
- i,c1(i)=                  212   3.8190065780261677     
- i,c1(i)=                  213   4.2402826182406352E-002
- i,c1(i)=                  214   1.9260052563915757     
- i,c1(i)=                  215   3.6705783526899687     
- i,c1(i)=                  216 -0.28618192956111066     
- i,c1(i)=                  217  -2.4246465311358310     
- i,c1(i)=                  193  -2.2925531862875212     
- i,c1(i)=                  194  -3.0060601007967782     
- i,c1(i)=                  195   1.4647115634138661     
- i,c1(i)=                  196   2.3864418427316458     
- i,c1(i)=                  210 -0.47587779952832632     
- i,c1(i)=                  211  -1.5464484792862854     
- i,c1(i)=                  212   3.8190065780261677     
- i,c1(i)=                  213   4.2402826182406352E-002
- i,c1(i)=                  214   1.9260052563915757     
- i,c1(i)=                  218  -1.3170927835813651     
- i,c1(i)=                  219  0.30214466772310805     
- i,c1(i)=                  220  0.16051668594522420     
- i,c1(i)=                  221  -6.4527524107213727E-002
- i,c1(i)=                  222  0.44155964551592725     
- i,c1(i)=                  197  -1.2830263967960609     
- i,c1(i)=                  198  0.40055455093467729     
- i,c1(i)=                  199   2.4496882467060010     
- i,c1(i)=                  200  -3.1674960460566659     
- i,c1(i)=                  215   3.6705783526899687     
- i,c1(i)=                  216 -0.28618192956111066     
- i,c1(i)=                  217  -2.4246465311358310     
- i,c1(i)=                  218  -1.3170927835813651     
- i,c1(i)=                  223  -2.9728424238468407     
- i,c1(i)=                  224  -1.7904083311505028     
- i,c1(i)=                  201   1.1462602713917300     
- i,c1(i)=                  202   4.1174847949187896     
- i,c1(i)=                  203 -0.18050359555502402     
- i,c1(i)=                  219  0.30214466772310805     
- i,c1(i)=                  220  0.16051668594522420     
- i,c1(i)=                  221  -6.4527524107213727E-002
- i,c1(i)=                  225  -1.6633757267855045     
- i,c1(i)=                  226  -3.9203097150485036     
- i,c1(i)=                  227  -7.2835591398497990E-002
- i,c1(i)=                  228   1.0292620460541730     
- i,c1(i)=                  229  -2.3510167746643109     
- i,c1(i)=                  230  -3.0602537557305936     
- i,c1(i)=                  204  0.23849000901784137     
- i,c1(i)=                  205  0.68989337322178590     
- i,c1(i)=                  206  0.58010242392760547     
- i,c1(i)=                  207  -2.1486861857238018     
- i,c1(i)=                  208  0.12884450951614981     
- i,c1(i)=                  222  0.44155964551592725     
- i,c1(i)=                  223  -2.9728424238468407     
- i,c1(i)=                  224  -1.7904083311505028     
- i,c1(i)=                  225  -1.6633757267855045     
- i,c1(i)=                  226  -3.9203097150485036     
- i,c1(i)=                  227  -7.2835591398497990E-002
- i,c1(i)=                  228   1.0292620460541730     
- i,c1(i)=                  229  -2.3510167746643109     
- i,c1(i)=                  231   1.3872274122856769     
- i,c1(i)=                  232   2.3804545979063172     
- i,c1(i)=                  233  -1.2503033443708389     
- i,c1(i)=                  234  0.57887924599480356     
- i,c1(i)=                  235   2.5104364597899029     
- i,c1(i)=                  209   2.6891421626697682     
- i,c1(i)=                  210 -0.47587779952832632     
- i,c1(i)=                  211  -1.5464484792862854     
- i,c1(i)=                  212   3.8190065780261677     
- i,c1(i)=                  213   4.2402826182406352E-002
- i,c1(i)=                  236  -3.2001238272911761     
- i,c1(i)=                  237   1.1497893009835716     
- i,c1(i)=                  230  -3.0602537557305936     
- i,c1(i)=                  231   1.3872274122856769     
- i,c1(i)=                  232   2.3804545979063172     
- i,c1(i)=                  233  -1.2503033443708389     
- i,c1(i)=                  234  0.57887924599480356     
- i,c1(i)=                  238   4.0980328951394593     
- i,c1(i)=                  239 -0.15849251345313520     
- i,c1(i)=                  240  0.22147395964867256     
- i,c1(i)=                  241  0.35955196302654219     
- i,c1(i)=                  214   1.9260052563915757     
- i,c1(i)=                  215   3.6705783526899687     
- i,c1(i)=                  216 -0.28618192956111066     
- i,c1(i)=                  217  -2.4246465311358310     
- i,c1(i)=                  218  -1.3170927835813651     
- i,c1(i)=                  235   2.5104364597899029     
- i,c1(i)=                  236  -3.2001238272911761     
- i,c1(i)=                  237   1.1497893009835716     
- i,c1(i)=                  238   4.0980328951394593     
- i,c1(i)=                  242   1.4490290145261668     
- i,c1(i)=                  243  -2.4128873238065514     
- i,c1(i)=                  244  0.17351097300959789     
- i,c1(i)=                  245   2.5630996143800626     
- i,c1(i)=                  219  0.30214466772310805     
- i,c1(i)=                  220  0.16051668594522420     
- i,c1(i)=                  221  -6.4527524107213727E-002
- i,c1(i)=                  222  0.44155964551592725     
- i,c1(i)=                  239 -0.15849251345313520     
- i,c1(i)=                  240  0.22147395964867256     
- i,c1(i)=                  241  0.35955196302654219     
- i,c1(i)=                  242   1.4490290145261668     
- i,c1(i)=                  246 -0.64263113067460109     
- i,c1(i)=                  247  -1.4760085567223402     
- i,c1(i)=                  248   3.7147722998366675     
- i,c1(i)=                  249  -6.3557630531316175E-002
- i,c1(i)=                  223  -2.9728424238468407     
- i,c1(i)=                  224  -1.7904083311505028     
- i,c1(i)=                  225  -1.6633757267855045     
- i,c1(i)=                  243  -2.4128873238065514     
- i,c1(i)=                  244  0.17351097300959789     
- i,c1(i)=                  245   2.5630996143800626     
- i,c1(i)=                  246 -0.64263113067460109     
- i,c1(i)=                  250   1.9038761778428694     
- i,c1(i)=                  251   3.6356721971893609     
- i,c1(i)=                  252 -0.27436020650400400     
- i,c1(i)=                  226  -3.9203097150485036     
- i,c1(i)=                  227  -7.2835591398497990E-002
- i,c1(i)=                  228   1.0292620460541730     
- i,c1(i)=                  247  -1.4760085567223402     
- i,c1(i)=                  248   3.7147722998366675     
- i,c1(i)=                  253  -2.4166275051182073     
- i,c1(i)=                  254  -1.3316970423106733     
- i,c1(i)=                  255  0.30337715383985336     
- i,c1(i)=                  256  0.15969934487034962     
- i,c1(i)=                  257  -5.6963475838745017E-002
- i,c1(i)=                  258  0.34651847614104497     
- i,c1(i)=                  229  -2.3510167746643109     
- i,c1(i)=                  230  -3.0602537557305936     
- i,c1(i)=                  231   1.3872274122856769     
- i,c1(i)=                  232   2.3804545979063172     
- i,c1(i)=                  233  -1.2503033443708389     
- i,c1(i)=                  249  -6.3557630531316175E-002
- i,c1(i)=                  250   1.9038761778428694     
- i,c1(i)=                  251   3.6356721971893609     
- i,c1(i)=                  252 -0.27436020650400400     
- i,c1(i)=                  253  -2.4166275051182073     
- i,c1(i)=                  254  -1.3316970423106733     
- i,c1(i)=                  259  -3.0570470534447751     
- i,c1(i)=                  260  -1.6212275686376385     
- i,c1(i)=                  261  -1.6677171514793783     
- i,c1(i)=                  234  0.57887924599480356     
- i,c1(i)=                  235   2.5104364597899029     
- i,c1(i)=                  236  -3.2001238272911761     
- i,c1(i)=                  255  0.30337715383985336     
- i,c1(i)=                  256  0.15969934487034962     
- i,c1(i)=                  257  -5.6963475838745017E-002
- i,c1(i)=                  262  -3.8670885810305871     
- i,c1(i)=                  263 -0.15371416193295834     
- i,c1(i)=                  264   1.2123524004002759     
- i,c1(i)=                  265  -2.3215060736908026     
- i,c1(i)=                  266  -3.1746601635683760     
- i,c1(i)=                  237   1.1497893009835716     
- i,c1(i)=                  238   4.0980328951394593     
- i,c1(i)=                  239 -0.15849251345313520     
- i,c1(i)=                  240  0.22147395964867256     
- i,c1(i)=                  258  0.34651847614104497     
- i,c1(i)=                  259  -3.0570470534447751     
- i,c1(i)=                  260  -1.6212275686376385     
- i,c1(i)=                  261  -1.6677171514793783     
- i,c1(i)=                  262  -3.8670885810305871     
- i,c1(i)=                  267   1.2234637763316307     
- i,c1(i)=                  268   2.3731258171590714     
- i,c1(i)=                  241  0.35955196302654219     
- i,c1(i)=                  242   1.4490290145261668     
- i,c1(i)=                  263 -0.15371416193295834     
- i,c1(i)=                  264   1.2123524004002759     
- i,c1(i)=                  269  -1.2210286307464553     
- i,c1(i)=                  270  0.64055696100128956     
- i,c1(i)=                  271   2.5100093031679247     
- i,c1(i)=                  272  -3.2004981527055194     
- i,c1(i)=                  273   1.1498730313083048     
- i,c1(i)=                  243  -2.4128873238065514     
- i,c1(i)=                  244  0.17351097300959789     
- i,c1(i)=                  245   2.5630996143800626     
- i,c1(i)=                  246 -0.64263113067460109     
- i,c1(i)=                  247  -1.4760085567223402     
- i,c1(i)=                  265  -2.3215060736908026     
- i,c1(i)=                  266  -3.1746601635683760     
- i,c1(i)=                  267   1.2234637763316307     
- i,c1(i)=                  268   2.3731258171590714     
- i,c1(i)=                  269  -1.2210286307464553     
- i,c1(i)=                  274   4.1023766920455635     
- i,c1(i)=                  275 -0.16278620080049755     
- i,c1(i)=                  276  0.25523486421133279     
- i,c1(i)=                  248   3.7147722998366675     
- i,c1(i)=                  249  -6.3557630531316175E-002
- i,c1(i)=                  270  0.64055696100128956     
- i,c1(i)=                  271   2.5100093031679247     
- i,c1(i)=                  272  -3.2004981527055194     
- i,c1(i)=                  277 -0.10434749896502157     
- i,c1(i)=                  278   2.0943859277095798     
- i,c1(i)=                  279  -2.7452780515204820     
- i,c1(i)=                  280  0.14157916319219827     
- i,c1(i)=                  281   2.5676250287853222     
- i,c1(i)=                  282 -0.74180649958035971     
- i,c1(i)=                  250   1.9038761778428694     
- i,c1(i)=                  251   3.6356721971893609     
- i,c1(i)=                  252 -0.27436020650400400     
- i,c1(i)=                  253  -2.4166275051182073     
- i,c1(i)=                  254  -1.3316970423106733     
- i,c1(i)=                  255  0.30337715383985336     
- i,c1(i)=                  273   1.1498730313083048     
- i,c1(i)=                  274   4.1023766920455635     
- i,c1(i)=                  275 -0.16278620080049755     
- i,c1(i)=                  276  0.25523486421133279     
- i,c1(i)=                  277 -0.10434749896502157     
- i,c1(i)=                  278   2.0943859277095798     
- i,c1(i)=                  283  -1.4080777292435953     
- i,c1(i)=                  284   3.7319821140013683     
- i,c1(i)=                  285  -1.3609153733605711E-002
- i,c1(i)=                  256  0.15969934487034962     
- i,c1(i)=                  257  -5.6963475838745017E-002
- i,c1(i)=                  279  -2.7452780515204820     
- i,c1(i)=                  280  0.14157916319219827     
- i,c1(i)=                  258  0.34651847614104497     
- i,c1(i)=                  259  -3.0570470534447751     
- i,c1(i)=                  260  -1.6212275686376385     
- i,c1(i)=                  261  -1.6677171514793783     
- i,c1(i)=                  262  -3.8670885810305871     
- i,c1(i)=                  281   2.5676250287853222     
- i,c1(i)=                  282 -0.74180649958035971     
- i,c1(i)=                  283  -1.4080777292435953     
- i,c1(i)=                  284   3.7319821140013683     
- i,c1(i)=                  285  -1.3609153733605711E-002
- i,c1(i)=                  286   1.9269756700466529     
- i,c1(i)=                  287   3.5830796641557416     
- i,c1(i)=                  288 -0.48774563991385161     
- i,c1(i)=                  289  -2.3851223950447156     
- i,c1(i)=                  290  -1.3631268915911678     
- i,c1(i)=                  291  0.27804874702209037     
- i,c1(i)=                  263 -0.15371416193295834     
- i,c1(i)=                  264   1.2123524004002759     
- i,c1(i)=                  286   1.9269756700466529     
- i,c1(i)=                  287   3.5830796641557416     
- i,c1(i)=                  288 -0.48774563991385161     
- i,c1(i)=                  292  0.17710077906076999     
- i,c1(i)=                  293  -6.7572612783990169E-002
- i,c1(i)=                  294  0.19015781349458113     
- i,c1(i)=                  295  -3.1768859910619445     
- i,c1(i)=                  296  -1.5170415513816746     
- i,c1(i)=                  297  -1.6443462306611076     
- i,c1(i)=                  265  -2.3215060736908026     
- i,c1(i)=                  266  -3.1746601635683760     
- i,c1(i)=                  267   1.2234637763316307     
- i,c1(i)=                  268   2.3731258171590714     
- i,c1(i)=                  289  -2.3851223950447156     
- i,c1(i)=                  290  -1.3631268915911678     
- i,c1(i)=                  291  0.27804874702209037     
- i,c1(i)=                  292  0.17710077906076999     
- i,c1(i)=                  298  -3.7450643282999603     
- i,c1(i)=                  299 -0.26051256820799912     
- i,c1(i)=                  300   1.3971889339122534     
- i,c1(i)=                  301  -2.2313013654270075     
- i,c1(i)=                  302  -3.2667457094944257     
- i,c1(i)=                  269  -1.2210286307464553     
- i,c1(i)=                  270  0.64055696100128956     
- i,c1(i)=                  271   2.5100093031679247     
- i,c1(i)=                  272  -3.2004981527055194     
- i,c1(i)=                  273   1.1498730313083048     
- i,c1(i)=                  293  -6.7572612783990169E-002
- i,c1(i)=                  294  0.19015781349458113     
- i,c1(i)=                  295  -3.1768859910619445     
- i,c1(i)=                  296  -1.5170415513816746     
- i,c1(i)=                  297  -1.6443462306611076     
- i,c1(i)=                  303   1.0673614306192731     
- i,c1(i)=                  304   2.3722926334161918     
- i,c1(i)=                  305  -1.2205049493941844     
- i,c1(i)=                  274   4.1023766920455635     
- i,c1(i)=                  275 -0.16278620080049755     
- i,c1(i)=                  298  -3.7450643282999603     
- i,c1(i)=                  299 -0.26051256820799912     
- i,c1(i)=                  300   1.3971889339122534     
- i,c1(i)=                  306  0.64180626058233459     
- i,c1(i)=                  307   2.4718538388387716     
- i,c1(i)=                  308  -3.1880921964502940     
- i,c1(i)=                  309   1.2152488729185023     
- i,c1(i)=                  310   4.1397927969891226     
- i,c1(i)=                  276  0.25523486421133279     
- i,c1(i)=                  277 -0.10434749896502157     
- i,c1(i)=                  278   2.0943859277095798     
- i,c1(i)=                  279  -2.7452780515204820     
- i,c1(i)=                  280  0.14157916319219827     
- i,c1(i)=                  301  -2.2313013654270075     
- i,c1(i)=                  302  -3.2667457094944257     
- i,c1(i)=                  303   1.0673614306192731     
- i,c1(i)=                  304   2.3722926334161918     
- i,c1(i)=                  305  -1.2205049493941844     
- i,c1(i)=                  311 -0.20440682222391909     
- i,c1(i)=                  312  0.35852517831351932     
- i,c1(i)=                  281   2.5676250287853222     
- i,c1(i)=                  282 -0.74180649958035971     
- i,c1(i)=                  306  0.64180626058233459     
- i,c1(i)=                  307   2.4718538388387716     
- i,c1(i)=                  313 -0.46270673859743316     
- i,c1(i)=                  314   2.4352100069288780     
- i,c1(i)=                  315  -2.8197718974275254     
- i,c1(i)=                  316  0.11161120942064746     
- i,c1(i)=                  317   2.5977409464197541     
- i,c1(i)=                  283  -1.4080777292435953     
- i,c1(i)=                  284   3.7319821140013683     
- i,c1(i)=                  285  -1.3609153733605711E-002
- i,c1(i)=                  286   1.9269756700466529     
- i,c1(i)=                  287   3.5830796641557416     
- i,c1(i)=                  308  -3.1880921964502940     
- i,c1(i)=                  309   1.2152488729185023     
- i,c1(i)=                  310   4.1397927969891226     
- i,c1(i)=                  311 -0.20440682222391909     
- i,c1(i)=                  312  0.35852517831351932     
- i,c1(i)=                  318 -0.82987070926665141     
- i,c1(i)=                  319  -1.2762755322305890     
- i,c1(i)=                  320   3.7707217591908613     
- i,c1(i)=                  288 -0.48774563991385161     
- i,c1(i)=                  289  -2.3851223950447156     
- i,c1(i)=                  313 -0.46270673859743316     
- i,c1(i)=                  314   2.4352100069288780     
- i,c1(i)=                  315  -2.8197718974275254     
- i,c1(i)=                  321  0.16773647480248866     
- i,c1(i)=                  322   1.9604600387846527     
- i,c1(i)=                  323   3.5263536217647249     
- i,c1(i)=                  324 -0.73110322959952556     
- i,c1(i)=                  325  -2.3492362281009909     
- i,c1(i)=                  290  -1.3631268915911678     
- i,c1(i)=                  291  0.27804874702209037     
- i,c1(i)=                  292  0.17710077906076999     
- i,c1(i)=                  293  -6.7572612783990169E-002
- i,c1(i)=                  316  0.11161120942064746     
- i,c1(i)=                  317   2.5977409464197541     
- i,c1(i)=                  318 -0.82987070926665141     
- i,c1(i)=                  319  -1.2762755322305890     
- i,c1(i)=                  320   3.7707217591908613     
- i,c1(i)=                  326  -1.4003736702622473     
- i,c1(i)=                  327  0.24415602836285863     
- i,c1(i)=                  294  0.19015781349458113     
- i,c1(i)=                  295  -3.1768859910619445     
- i,c1(i)=                  296  -1.5170415513816746     
- i,c1(i)=                  321  0.16773647480248866     
- i,c1(i)=                  322   1.9604600387846527     
- i,c1(i)=                  328  0.19630880398973541     
- i,c1(i)=                  329  -7.9348790151947721E-002
- i,c1(i)=                  330   4.1024442021696667E-002
- i,c1(i)=                  331  -3.2966991300832236     
- i,c1(i)=                  332  -1.4441229778532130     
- i,c1(i)=                  333  -1.6075103865388878     
- i,c1(i)=                  297  -1.6443462306611076     
- i,c1(i)=                  298  -3.7450643282999603     
- i,c1(i)=                  299 -0.26051256820799912     
- i,c1(i)=                  300   1.3971889339122534     
- i,c1(i)=                  301  -2.2313013654270075     
- i,c1(i)=                  323   3.5263536217647249     
- i,c1(i)=                  324 -0.73110322959952556     
- i,c1(i)=                  325  -2.3492362281009909     
- i,c1(i)=                  326  -1.4003736702622473     
- i,c1(i)=                  327  0.24415602836285863     
- i,c1(i)=                  328  0.19630880398973541     
- i,c1(i)=                  334  -3.5961140983400575     
- i,c1(i)=                  335 -0.37278082856992950     
- i,c1(i)=                  336   1.5545134321131968     
- i,c1(i)=                  337  -2.1419484228478853     
- i,c1(i)=                  302  -3.2667457094944257     
- i,c1(i)=                  303   1.0673614306192731     
- i,c1(i)=                  304   2.3722926334161918     
- i,c1(i)=                  305  -1.2205049493941844     
- i,c1(i)=                  329  -7.9348790151947721E-002
- i,c1(i)=                  330   4.1024442021696667E-002
- i,c1(i)=                  331  -3.2966991300832236     
- i,c1(i)=                  332  -1.4441229778532130     
- i,c1(i)=                  338  -3.3464833852803753     
- i,c1(i)=                  339  0.92136440012378029     
- i,c1(i)=                  340   2.3666725805547464     
- i,c1(i)=                  306  0.64180626058233459     
- i,c1(i)=                  307   2.4718538388387716     
- i,c1(i)=                  333  -1.6075103865388878     
- i,c1(i)=                  334  -3.5961140983400575     
- i,c1(i)=                  335 -0.37278082856992950     
- i,c1(i)=                  336   1.5545134321131968     
- i,c1(i)=                  337  -2.1419484228478853     
- i,c1(i)=                  338  -3.3464833852803753     
- i,c1(i)=                  339  0.92136440012378029     
- i,c1(i)=                  341  -1.2187987341743336     
- i,c1(i)=                  342  0.64781776101602517     
- i,c1(i)=                  343   2.4124269585382629     
- i,c1(i)=                  344  -3.1610304117743198     
- i,c1(i)=                  345   1.3196363503409669     
- i,c1(i)=                  308  -3.1880921964502940     
- i,c1(i)=                  309   1.2152488729185023     
- i,c1(i)=                  310   4.1397927969891226     
- i,c1(i)=                  311 -0.20440682222391909     
- i,c1(i)=                  312  0.35852517831351932     
- i,c1(i)=                  346   4.1758490162802726     
- i,c1(i)=                  347 -0.25041357125322161     
- i,c1(i)=                  313 -0.46270673859743316     
- i,c1(i)=                  314   2.4352100069288780     
- i,c1(i)=                  340   2.3666725805547464     
- i,c1(i)=                  341  -1.2187987341743336     
- i,c1(i)=                  342  0.64781776101602517     
- i,c1(i)=                  348  0.49460082572297076     
- i,c1(i)=                  349 -0.75870331856579087     
- i,c1(i)=                  350   2.7057852438597831     
- i,c1(i)=                  351  -2.7978945449993273     
- i,c1(i)=                  352   9.4504974368581018E-002
- i,c1(i)=                  353   2.6315972001302321     
- i,c1(i)=                  354 -0.90207402080894938     
- i,c1(i)=                  315  -2.8197718974275254     
- i,c1(i)=                  316  0.11161120942064746     
- i,c1(i)=                  317   2.5977409464197541     
- i,c1(i)=                  318 -0.82987070926665141     
- i,c1(i)=                  319  -1.2762755322305890     
- i,c1(i)=                  320   3.7707217591908613     
- i,c1(i)=                  343   2.4124269585382629     
- i,c1(i)=                  344  -3.1610304117743198     
- i,c1(i)=                  345   1.3196363503409669     
- i,c1(i)=                  346   4.1758490162802726     
- i,c1(i)=                  347 -0.25041357125322161     
- i,c1(i)=                  348  0.49460082572297076     
- i,c1(i)=                  355  -1.0863170460616656     
- i,c1(i)=                  356   3.7942124358014473     
- i,c1(i)=                  321  0.16773647480248866     
- i,c1(i)=                  322   1.9604600387846527     
- i,c1(i)=                  349 -0.75870331856579087     
- i,c1(i)=                  350   2.7057852438597831     
- i,c1(i)=                  351  -2.7978945449993273     
- i,c1(i)=                  352   9.4504974368581018E-002
- i,c1(i)=                  353   2.6315972001302321     
- i,c1(i)=                  354 -0.90207402080894938     
- i,c1(i)=                  355  -1.0863170460616656     
- i,c1(i)=                  357  0.35548672060259939     
- i,c1(i)=                  358   1.9861035362269550     
- i,c1(i)=                  359   3.4751344081732736     
- i,c1(i)=                  360 -0.99477010145521649     
- i,c1(i)=                  323   3.5263536217647249     
- i,c1(i)=                  324 -0.73110322959952556     
- i,c1(i)=                  325  -2.3492362281009909     
- i,c1(i)=                  326  -1.4003736702622473     
- i,c1(i)=                  327  0.24415602836285863     
- i,c1(i)=                  328  0.19630880398973541     
- i,c1(i)=                  329  -7.9348790151947721E-002
- i,c1(i)=                  330   4.1024442021696667E-002
- i,c1(i)=                  356   3.7942124358014473     
- i,c1(i)=                  357  0.35548672060259939     
- i,c1(i)=                  358   1.9861035362269550     
- i,c1(i)=                  359   3.4751344081732736     
- i,c1(i)=                  331  -3.2966991300832236     
- i,c1(i)=                  332  -1.4441229778532130     
- i,c1(i)=                  360 -0.99477010145521649     
- i,c1(i)=                  333  -1.6075103865388878     
- i,c1(i)=                  334  -3.5961140983400575     
- i,c1(i)=                  335 -0.37278082856992950     
- i,c1(i)=                  336   1.5545134321131968     
- i,c1(i)=                  337  -2.1419484228478853     
- i,c1(i)=                  338  -3.3464833852803753     
- i,c1(i)=                  339  0.92136440012378029     
- i,c1(i)=                  340   2.3666725805547464     
- i,c1(i)=                  341  -1.2187987341743336     
- i,c1(i)=                  342  0.64781776101602517     
- i,c1(i)=                  343   2.4124269585382629     
- i,c1(i)=                  344  -3.1610304117743198     
- i,c1(i)=                  345   1.3196363503409669     
- i,c1(i)=                  346   4.1758490162802726     
- i,c1(i)=                  347 -0.25041357125322161     
- i,c1(i)=                  348  0.49460082572297076     
- i,c1(i)=                  349 -0.75870331856579087     
- i,c1(i)=                  350   2.7057852438597831     
- i,c1(i)=                  351  -2.7978945449993273     
- i,c1(i)=                  352   9.4504974368581018E-002
- i,c1(i)=                  353   2.6315972001302321     
- i,c1(i)=                  354 -0.90207402080894938     
- i,c1(i)=                  355  -1.0863170460616656     
- i,c1(i)=                  356   3.7942124358014473     
- i,c1(i)=                  357  0.35548672060259939     
- i,c1(i)=                  358   1.9861035362269550     
- i,c1(i)=                  359   3.4751344081732736     
- i,c1(i)=                  360 -0.99477010145521649     
- i,c1(i)=                    2  -1.1995057438455035     
- i,c1(i)=                    3  0.22092952651213982     
- i,c1(i)=                    4   9.7778686343391250E-003
- i,c1(i)=                    5  0.24442352833005818     
- i,c1(i)=                    6   3.5941625723616213E-003
- i,c1(i)=                    7  -2.7493578137102226     
- i,c1(i)=                    8  -2.3915484879211468     
- i,c1(i)=                    9  -1.4528831358317500     
- i,c1(i)=                   10  -4.0683022719599737     
- i,c1(i)=                   11   8.2634883482159943E-002
- i,c1(i)=                   12  0.40572654903125382     
- i,c1(i)=                   13  -2.4189131274911073     
- i,c1(i)=                   14  -2.4556795329805294     
- i,c1(i)=                   15   1.8727499546433930     
- i,c1(i)=                   16   2.3538121451357235     
- i,c1(i)=                   17  -1.3849105022425447     
- i,c1(i)=                   18 -0.25869362523855993     
- i,c1(i)=                   19   2.5474569214251486     
- i,c1(i)=                   20  -2.6454657533629131     
- i,c1(i)=                   21   1.3788259424261762     
- i,c1(i)=                   22   4.0624703342569939     
- i,c1(i)=                   23 -0.23067535484234258     
- i,c1(i)=                   24 -0.40700071921955000     
- i,c1(i)=                   25   2.2176784392060469     
- i,c1(i)=                   26  -2.5846082050445074     
- i,c1(i)=                   27  -1.9469347801422354     
- i,c1(i)=                   28  0.11054425664666735     
- i,c1(i)=                   29   2.7639901244381249     
- i,c1(i)=                   30   4.0386182707019963E-002
- i,c1(i)=                   31  -1.5824198526257465     
- i,c1(i)=                   32   3.9075799162213798     
- i,c1(i)=                   33  0.22929124275818830     
- i,c1(i)=                   34   1.8896297932596318     
- i,c1(i)=                   35   3.7737780943670907     
- i,c1(i)=                   36 -0.11707253298324499     
- i,c1(i)=                   37  -2.4510877283072574     
- i,c1(i)=                   38  -1.2422620583272985     
- i,c1(i)=                   39  0.26818890272914780     
- i,c1(i)=                   40  -1.0332137020481700E-002
- i,c1(i)=                   41  0.25430938487264976     
- i,c1(i)=                   42  0.15110981062635831     
- i,c1(i)=                   43  -2.7467238836241838     
- i,c1(i)=                   44  -2.2656621148904250     
- i,c1(i)=                   45  -1.5210614785647876     
- i,c1(i)=                   46  -4.0693290161402906     
- i,c1(i)=                   47   5.6968466422540080E-004
- i,c1(i)=                   48  0.58055093266416646     
- i,c1(i)=                   49  -2.3785730877751736     
- i,c1(i)=                   50  -2.6745736841945016     
- i,c1(i)=                   51   1.7687939464711946     
- i,c1(i)=                   52   2.3255340197542327     
- i,c1(i)=                   53  -1.3404340476956267     
- i,c1(i)=                   54 -0.20379779983691387     
- i,c1(i)=                   55   2.4574028284021168     
- i,c1(i)=                   56  -2.8471366192937069     
- i,c1(i)=                   57   1.2122096639196853     
- i,c1(i)=                   58   4.0601212848582646     
- i,c1(i)=                   59 -0.21602063406125832     
- i,c1(i)=                   60 -0.14194778598171096     
- i,c1(i)=                   61   2.1493050406436227     
- i,c1(i)=                   62  -2.2086636161369948     
- i,c1(i)=                   63  -2.0784587535392425     
- i,c1(i)=                   64  0.11228694554200749     
- i,c1(i)=                   65   2.7668327590854975     
- i,c1(i)=                   66   3.4528315675106842E-002
- i,c1(i)=                   67  -1.5632953849763622     
- i,c1(i)=                   68   3.9437375921457973     
- i,c1(i)=                   69  0.11794887444861341     
- i,c1(i)=                   70   1.9304238347417271     
- i,c1(i)=                   71   3.6884080693319885     
- i,c1(i)=                   72 -0.23137126737390204     
- i,c1(i)=                   73  -2.4472485246167839     
- i,c1(i)=                   74  -1.2788887311806958     
- i,c1(i)=                   75  0.30167543140924286     
- i,c1(i)=                   76  -3.2265522209770844E-002
- i,c1(i)=                   77  0.26940802516509144     
- i,c1(i)=                   78  0.30342850674293426     
- i,c1(i)=                   79  -2.7742957142711400     
- i,c1(i)=                   80  -2.1173170698892285     
- i,c1(i)=                   81  -1.5855019980660585     
- i,c1(i)=                   82  -4.0619002294741851     
- i,c1(i)=                   83  -8.5761156470534131E-002
- i,c1(i)=                   84  0.76425908835829603     
- i,c1(i)=                   85  -2.3296459253041477     
- i,c1(i)=                   86  -2.8730013016741704     
- i,c1(i)=                   87   1.6273050199249437     
- i,c1(i)=                   88   2.3036595167466816     
- i,c1(i)=                   89  -1.2827154368313045     
- i,c1(i)=                   90 -0.13658594273722388     
- i,c1(i)=                   91   2.3813337858481574     
- i,c1(i)=                   92  -2.9887265694878780     
- i,c1(i)=                   93   1.0354858092253258     
- i,c1(i)=                   94   4.0588977872434135     
- i,c1(i)=                   95 -0.21769065687827996     
- i,c1(i)=                   96  0.10467768799569173     
- i,c1(i)=                   97   2.0430524052206072     
- i,c1(i)=                   98  -1.7224046661292245     
- i,c1(i)=                   99  -2.1413622476314478     
- i,c1(i)=                  100  0.11243270545348943     
- i,c1(i)=                  101   2.7670994393604080     
- i,c1(i)=                  102   3.3844555982218208E-002
- i,c1(i)=                  103  -1.5456839103735085     
- i,c1(i)=                  104   3.9656131867864777     
- i,c1(i)=                  105   4.8550481922625913E-002
- i,c1(i)=                  106   1.9603402057730943     
- i,c1(i)=                  107   3.6121916393903057     
- i,c1(i)=                  108 -0.31481543121227618     
- i,c1(i)=                  109  -2.4371268030004294     
- i,c1(i)=                  110  -1.2976300479320804     
- i,c1(i)=                  111  0.29966795677604113     
- i,c1(i)=                  112  -4.7965240194338968E-002
- i,c1(i)=                  113  0.29710587773586228     
- i,c1(i)=                  114  0.39014945132469786     
- i,c1(i)=                  115  -2.8749767201549576     
- i,c1(i)=                  116  -1.9612240881491971     
- i,c1(i)=                  117  -1.6392330495409786     
- i,c1(i)=                  118  -4.0032472300441038     
- i,c1(i)=                  119 -0.14040193367458306     
- i,c1(i)=                  120  0.95427927851308270     
- i,c1(i)=                  121  -2.2593260373254234     
- i,c1(i)=                  122  -3.0082554559399100     
- i,c1(i)=                  123   1.4652483495115849     
- i,c1(i)=                  124   2.3091977469262885     
- i,c1(i)=                  125  -1.2245048847554045     
- i,c1(i)=                  126  -7.0654766496680149E-002
- i,c1(i)=                  127   2.3474431875088797     
- i,c1(i)=                  128  -3.0472748799093741     
- i,c1(i)=                  129  0.96145167745624593     
- i,c1(i)=                  130   4.0706541363061195     
- i,c1(i)=                  131 -0.20766673785241885     
- i,c1(i)=                  132  0.30790725984795153     
- i,c1(i)=                  133   1.7151348677755667     
- i,c1(i)=                  134 -0.94179436188978638     
- i,c1(i)=                  135  -2.0549842735511969     
- i,c1(i)=                  136  0.10213052972353359     
- i,c1(i)=                  137   2.7757589423551403     
- i,c1(i)=                  138  -3.1978443352477633E-002
- i,c1(i)=                  139  -1.5456714804848020     
- i,c1(i)=                  140   3.9654507461469928     
- i,c1(i)=                  141   4.8458913906605727E-002
- i,c1(i)=                  142   1.9680446678689043     
- i,c1(i)=                  143   3.6025568883172374     
- i,c1(i)=                  144 -0.35380325166166432     
- i,c1(i)=                  145  -2.4379203502979450     
- i,c1(i)=                  146  -1.3042418976547907     
- i,c1(i)=                  147  0.29328018983285187     
- i,c1(i)=                  148   2.1840040944706100E-002
- i,c1(i)=                  149  0.21596208027318339     
- i,c1(i)=                  150  0.26536786457806794     
- i,c1(i)=                  151  -2.9903209731571172     
- i,c1(i)=                  152  -1.9249262766777024     
- i,c1(i)=                  153  -1.6165013069146084     
- i,c1(i)=                  154  -3.9356644131561604     
- i,c1(i)=                  155 -0.10031103742409569     
- i,c1(i)=                  156   1.0334959053454824     
- i,c1(i)=                  157  -2.2609914614245401     
- i,c1(i)=                  158  -3.0064682726981271     
- i,c1(i)=                  159   1.4620800205111304     
- i,c1(i)=                  160   2.3723207109335189     
- i,c1(i)=                  161  -1.2818372320096767     
- i,c1(i)=                  162  0.11729445921460514     
- i,c1(i)=                  163   2.3891924028670757     
- i,c1(i)=                  164  -3.1288140521922116     
- i,c1(i)=                  165   1.1014664843687663     
- i,c1(i)=                  166   4.1171982128369029     
- i,c1(i)=                  167 -0.20508781536813028     
- i,c1(i)=                  168  0.30194354202484291     
- i,c1(i)=                  169   1.1216833377232276     
- i,c1(i)=                  170 -0.17985269273748919     
- i,c1(i)=                  171  -2.0379689207190150     
- i,c1(i)=                  172  0.10075922339323824     
- i,c1(i)=                  173   2.7582501956765646     
- i,c1(i)=                  174 -0.20993587435655378     
- i,c1(i)=                  175  -1.5504119969276022     
- i,c1(i)=                  176   3.8985491941855304     
- i,c1(i)=                  177   6.3452041712917628E-002
- i,c1(i)=                  178   1.9556997716227991     
- i,c1(i)=                  179   3.6408213381488963     
- i,c1(i)=                  180 -0.34319273221358293     
- i,c1(i)=                  181  -2.4307605462942456     
- i,c1(i)=                  182  -1.3164099170643999     
- i,c1(i)=                  183  0.29513735097466420     
- i,c1(i)=                  184  0.14026777807065544     
- i,c1(i)=                  185   9.5749090777663484E-003
- i,c1(i)=                  186  0.28944798861691495     
- i,c1(i)=                  187  -3.0040713281442719     
- i,c1(i)=                  188  -1.8998531860147310     
- i,c1(i)=                  189  -1.6190210965393903     
- i,c1(i)=                  190  -3.9190297217952410     
- i,c1(i)=                  191  -7.5176660754496180E-002
- i,c1(i)=                  192   1.0274716021597101     
- i,c1(i)=                  193  -2.2925531862875212     
- i,c1(i)=                  194  -3.0060601007967782     
- i,c1(i)=                  195   1.4647115634138661     
- i,c1(i)=                  196   2.3864418427316458     
- i,c1(i)=                  197  -1.2830263967960609     
- i,c1(i)=                  198  0.40055455093467729     
- i,c1(i)=                  199   2.4496882467060010     
- i,c1(i)=                  200  -3.1674960460566659     
- i,c1(i)=                  201   1.1462602713917300     
- i,c1(i)=                  202   4.1174847949187896     
- i,c1(i)=                  203 -0.18050359555502402     
- i,c1(i)=                  204  0.23849000901784137     
- i,c1(i)=                  205  0.68989337322178590     
- i,c1(i)=                  206  0.58010242392760547     
- i,c1(i)=                  207  -2.1486861857238018     
- i,c1(i)=                  208  0.12884450951614981     
- i,c1(i)=                  209   2.6891421626697682     
- i,c1(i)=                  210 -0.47587779952832632     
- i,c1(i)=                  211  -1.5464484792862854     
- i,c1(i)=                  212   3.8190065780261677     
- i,c1(i)=                  213   4.2402826182406352E-002
- i,c1(i)=                  214   1.9260052563915757     
- i,c1(i)=                  215   3.6705783526899687     
- i,c1(i)=                  216 -0.28618192956111066     
- i,c1(i)=                  217  -2.4246465311358310     
- i,c1(i)=                  218  -1.3170927835813651     
- i,c1(i)=                  219  0.30214466772310805     
- i,c1(i)=                  220  0.16051668594522420     
- i,c1(i)=                  221  -6.4527524107213727E-002
- i,c1(i)=                  222  0.44155964551592725     
- i,c1(i)=                  223  -2.9728424238468407     
- i,c1(i)=                  224  -1.7904083311505028     
- i,c1(i)=                  225  -1.6633757267855045     
- i,c1(i)=                  226  -3.9203097150485036     
- i,c1(i)=                  227  -7.2835591398497990E-002
- i,c1(i)=                  228   1.0292620460541730     
- i,c1(i)=                  229  -2.3510167746643109     
- i,c1(i)=                  230  -3.0602537557305936     
- i,c1(i)=                  231   1.3872274122856769     
- i,c1(i)=                  232   2.3804545979063172     
- i,c1(i)=                  233  -1.2503033443708389     
- i,c1(i)=                  234  0.57887924599480356     
- i,c1(i)=                  235   2.5104364597899029     
- i,c1(i)=                  236  -3.2001238272911761     
- i,c1(i)=                  237   1.1497893009835716     
- i,c1(i)=                  238   4.0980328951394593     
- i,c1(i)=                  239 -0.15849251345313520     
- i,c1(i)=                  240  0.22147395964867256     
- i,c1(i)=                  241  0.35955196302654219     
- i,c1(i)=                  242   1.4490290145261668     
- i,c1(i)=                  243  -2.4128873238065514     
- i,c1(i)=                  244  0.17351097300959789     
- i,c1(i)=                  245   2.5630996143800626     
- i,c1(i)=                  246 -0.64263113067460109     
- i,c1(i)=                  247  -1.4760085567223402     
- i,c1(i)=                  248   3.7147722998366675     
- i,c1(i)=                  249  -6.3557630531316175E-002
- i,c1(i)=                  250   1.9038761778428694     
- i,c1(i)=                  251   3.6356721971893609     
- i,c1(i)=                  252 -0.27436020650400400     
- i,c1(i)=                  253  -2.4166275051182073     
- i,c1(i)=                  254  -1.3316970423106733     
- i,c1(i)=                  255  0.30337715383985336     
- i,c1(i)=                  256  0.15969934487034962     
- i,c1(i)=                  257  -5.6963475838745017E-002
- i,c1(i)=                  258  0.34651847614104497     
- i,c1(i)=                  259  -3.0570470534447751     
- i,c1(i)=                  260  -1.6212275686376385     
- i,c1(i)=                  261  -1.6677171514793783     
- i,c1(i)=                  262  -3.8670885810305871     
- i,c1(i)=                  263 -0.15371416193295834     
- i,c1(i)=                  264   1.2123524004002759     
- i,c1(i)=                  265  -2.3215060736908026     
- i,c1(i)=                  266  -3.1746601635683760     
- i,c1(i)=                  267   1.2234637763316307     
- i,c1(i)=                  268   2.3731258171590714     
- i,c1(i)=                  269  -1.2210286307464553     
- i,c1(i)=                  270  0.64055696100128956     
- i,c1(i)=                  271   2.5100093031679247     
- i,c1(i)=                  272  -3.2004981527055194     
- i,c1(i)=                  273   1.1498730313083048     
- i,c1(i)=                  274   4.1023766920455635     
- i,c1(i)=                  275 -0.16278620080049755     
- i,c1(i)=                  276  0.25523486421133279     
- i,c1(i)=                  277 -0.10434749896502157     
- i,c1(i)=                  278   2.0943859277095798     
- i,c1(i)=                  279  -2.7452780515204820     
- i,c1(i)=                  280  0.14157916319219827     
- i,c1(i)=                  281   2.5676250287853222     
- i,c1(i)=                  282 -0.74180649958035971     
- i,c1(i)=                  283  -1.4080777292435953     
- i,c1(i)=                  284   3.7319821140013683     
- i,c1(i)=                  285  -1.3609153733605711E-002
- i,c1(i)=                  286   1.9269756700466529     
- i,c1(i)=                  287   3.5830796641557416     
- i,c1(i)=                  288 -0.48774563991385161     
- i,c1(i)=                  289  -2.3851223950447156     
- i,c1(i)=                  290  -1.3631268915911678     
- i,c1(i)=                  291  0.27804874702209037     
- i,c1(i)=                  292  0.17710077906076999     
- i,c1(i)=                  293  -6.7572612783990169E-002
- i,c1(i)=                  294  0.19015781349458113     
- i,c1(i)=                  295  -3.1768859910619445     
- i,c1(i)=                  296  -1.5170415513816746     
- i,c1(i)=                  297  -1.6443462306611076     
- i,c1(i)=                  298  -3.7450643282999603     
- i,c1(i)=                  299 -0.26051256820799912     
- i,c1(i)=                  300   1.3971889339122534     
- i,c1(i)=                  301  -2.2313013654270075     
- i,c1(i)=                  302  -3.2667457094944257     
- i,c1(i)=                  303   1.0673614306192731     
- i,c1(i)=                  304   2.3722926334161918     
- i,c1(i)=                  305  -1.2205049493941844     
- i,c1(i)=                  306  0.64180626058233459     
- i,c1(i)=                  307   2.4718538388387716     
- i,c1(i)=                  308  -3.1880921964502940     
- i,c1(i)=                  309   1.2152488729185023     
- i,c1(i)=                  310   4.1397927969891226     
- i,c1(i)=                  311 -0.20440682222391909     
- i,c1(i)=                  312  0.35852517831351932     
- i,c1(i)=                  313 -0.46270673859743316     
- i,c1(i)=                  314   2.4352100069288780     
- i,c1(i)=                  315  -2.8197718974275254     
- i,c1(i)=                  316  0.11161120942064746     
- i,c1(i)=                  317   2.5977409464197541     
- i,c1(i)=                  318 -0.82987070926665141     
- i,c1(i)=                  319  -1.2762755322305890     
- i,c1(i)=                  320   3.7707217591908613     
- i,c1(i)=                  321  0.16773647480248866     
- i,c1(i)=                  322   1.9604600387846527     
- i,c1(i)=                  323   3.5263536217647249     
- i,c1(i)=                  324 -0.73110322959952556     
- i,c1(i)=                  325  -2.3492362281009909     
- i,c1(i)=                  326  -1.4003736702622473     
- i,c1(i)=                  327  0.24415602836285863     
- i,c1(i)=                  328  0.19630880398973541     
- i,c1(i)=                  329  -7.9348790151947721E-002
- i,c1(i)=                  330   4.1024442021696667E-002
- i,c1(i)=                  331  -3.2966991300832236     
- i,c1(i)=                  332  -1.4441229778532130     
- i,c1(i)=                  333  -1.6075103865388878     
- i,c1(i)=                  334  -3.5961140983400575     
- i,c1(i)=                  335 -0.37278082856992950     
- i,c1(i)=                  336   1.5545134321131968     
- i,c1(i)=                  337  -2.1419484228478853     
- i,c1(i)=                  338  -3.3464833852803753     
- i,c1(i)=                  339  0.92136440012378029     
- i,c1(i)=                  340   2.3666725805547464     
- i,c1(i)=                  341  -1.2187987341743336     
- i,c1(i)=                  342  0.64781776101602517     
- i,c1(i)=                  343   2.4124269585382629     
- i,c1(i)=                  344  -3.1610304117743198     
- i,c1(i)=                  345   1.3196363503409669     
- i,c1(i)=                  346   4.1758490162802726     
- i,c1(i)=                  347 -0.25041357125322161     
- i,c1(i)=                  348  0.49460082572297076     
- i,c1(i)=                  349 -0.75870331856579087     
- i,c1(i)=                  350   2.7057852438597831     
- i,c1(i)=                  351  -2.7978945449993273     
- i,c1(i)=                  352   9.4504974368581018E-002
- i,c1(i)=                  353   2.6315972001302321     
- i,c1(i)=                  354 -0.90207402080894938     
- i,c1(i)=                  355  -1.0863170460616656     
- i,c1(i)=                  356   3.7942124358014473     
- i,c1(i)=                  357  0.35548672060259939     
- i,c1(i)=                  358   1.9861035362269550     
- i,c1(i)=                  359   3.4751344081732736     
- i,c1(i)=                  360 -0.99477010145521649     
- neb: sum0=  0.12582882550507760                       360
+ neb: final energy  -156.37324210601236     
+ neb: sum0=   6.1062814488874705E-004                  360
 
  neb: Initial Path Energy    
  neb: -----------------------
- neb:                     1  -156.37324321788495     
- neb:                     2  -156.37140634184277     
- neb:                     3  -156.36428630978131     
- neb:                     4  -156.33095162322667     
- neb:                     5  -156.23264485222927     
- neb:                     6  -156.23028016645549     
- neb:                     7  -156.32930523924057     
- neb:                     8  -156.36419508559413     
- neb:                     9  -156.37138746134832     
- neb:                    10  -156.37318706516635     
+ neb:                     1  -156.36598747812050     
+ neb:                     2  -156.36945578819132     
+ neb:                     3  -156.37139782752934     
+ neb:                     4  -156.37236014952464     
+ neb:                     5  -156.37265320288583     
+ neb:                     6  -156.37284577312175     
+ neb:                     7  -156.37300774299064     
+ neb:                     8  -156.37313209409879     
+ neb:                     9  -156.37321297047339     
+ neb:                    10  -156.37324210601236     
 
 
- XYZ FILE for bead_list:bead_list                                         
+ XYZ FILE for bead_list:bead                                              
  ------------------------------------------
                    12
- energy=  -156.37324321788495     
-C          -1.300280   -0.634751    0.116911
-C           0.005174    0.129343    0.001902
-H          -1.454897   -1.265552   -0.768832
-H          -2.152852    0.043728    0.214701
-H          -1.280033   -1.299489    0.991016
-C           1.245583   -0.732863   -0.136895
-H           1.348056   -1.399920    0.729643
-H           2.149766   -0.122068   -0.215375
-H           1.173544   -1.367715   -1.030273
-C           0.058497    1.462640    0.021371
-H          -0.837380    2.067801    0.121336
-H           0.999949    1.996997   -0.061952
+energy=   -156.365987
+C          -1.196454   -0.819891    0.188496
+C           0.159415   -0.148215    0.143678
+H          -1.535961   -1.108139   -0.819209
+H          -1.952773   -0.140405    0.597525
+H          -1.154383   -1.718872    0.803747
+C           1.279547   -0.697498    0.596071
+H           1.263918   -1.621257    1.151172
+H           2.229169   -0.186928    0.476989
+H           0.032117    0.723645   -1.643164
+C           0.197882    1.130242   -0.637214
+H          -0.546717    1.853230   -0.264074
+H           1.179367    1.612240   -0.610464
                    12
- energy=  -156.37140634184277     
-C          -1.297059   -0.657377    0.141919
-C          -0.005468    0.134575    0.079964
-H          -1.453503   -1.198936   -0.804911
-H          -2.153395    0.000301    0.307214
-H          -1.258686   -1.415323    0.936005
-C           1.230619   -0.709327   -0.107845
-H           1.300401   -1.506639    0.641473
-H           2.148523   -0.114313   -0.075116
-H           1.137363   -1.168774   -1.099873
-C           0.059420    1.464144    0.018272
-H          -0.827260    2.086935    0.062416
-H           1.021536    1.951821   -0.122436
+energy=   -156.369456
+C          -1.196287   -0.819868    0.191243
+C           0.160726   -0.149388    0.144087
+H          -1.530003   -1.100996   -0.820156
+H          -1.954358   -0.139817    0.598453
+H          -1.159745   -1.723021    0.802367
+C           1.279920   -0.695483    0.608406
+H           1.272086   -1.633035    1.144723
+H           2.231431   -0.189406    0.478751
+H           0.012457    0.779580   -1.666958
+C           0.198603    1.128746   -0.644765
+H          -0.553935    1.846970   -0.288832
+H           1.178285    1.613608   -0.610627
                    12
- energy=  -156.36428630978131     
-C          -1.295028   -0.676759    0.159640
-C          -0.017074    0.142565    0.160567
-H          -1.468093   -1.120435   -0.839011
-H          -2.149464   -0.045383    0.404428
-H          -1.232795   -1.520326    0.861132
-C           1.219044   -0.678784   -0.072278
-H           1.260147   -1.581565    0.547955
-H           2.147875   -0.115197    0.055393
-H           1.081136   -0.911457   -1.133160
-C           0.059497    1.464285    0.017910
-H          -0.817940    2.098511    0.025692
-H           1.037367    1.911489   -0.166593
+energy=   -156.371398
+C          -1.194658   -0.820077    0.194325
+C           0.162435   -0.151008    0.140238
+H          -1.520635   -1.095279   -0.819704
+H          -1.954553   -0.139861    0.598817
+H          -1.165386   -1.725766    0.803350
+C           1.280076   -0.695022    0.616404
+H           1.283302   -1.642944    1.138793
+H           2.234149   -0.194928    0.482389
+H           0.002105    0.830932   -1.690316
+C           0.197732    1.129597   -0.653924
+H          -0.562288    1.843791   -0.312125
+H           1.174832    1.617933   -0.609235
                    12
- energy=  -156.33095162322667     
-C          -1.289671   -0.686676    0.158577
-C          -0.025382    0.157222    0.206458
-H          -1.521372   -1.037835   -0.867444
-H          -2.118426   -0.074297    0.504983
-H          -1.195583   -1.591900    0.775376
-C           1.221974   -0.647980   -0.037389
-H           1.242213   -1.612548    0.508778
-H           2.154097   -0.109892    0.162937
-H           0.907610   -0.498376   -1.087450
-C           0.054045    1.468868   -0.016922
-H          -0.817934    2.098425    0.025643
-H           1.041444    1.906390   -0.187225
+energy=   -156.372360
+C          -1.194074   -0.820554    0.195745
+C           0.164022   -0.154400    0.133977
+H          -1.513158   -1.085064   -0.821365
+H          -1.952979   -0.139593    0.601760
+H          -1.172231   -1.730504    0.800229
+C           1.278054   -0.697083    0.626625
+H           1.291279   -1.653114    1.139770
+H           2.235627   -0.202758    0.496178
+H          -0.010695    0.885620   -1.711258
+C           0.196440    1.132800   -0.662562
+H          -0.564227    1.846115   -0.322271
+H           1.173957    1.618264   -0.609340
                    12
- energy=  -156.23264485222927     
-C          -1.290091   -0.690175    0.155197
-C           0.011557    0.114282    0.140427
-H          -1.582409   -1.018627   -0.855415
-H          -2.082663   -0.053082    0.546902
-H          -1.196465   -1.590954    0.773699
-C           1.255378   -0.678319    0.062070
-H           1.264306   -1.655696    0.582871
-H           2.178727   -0.108528    0.159782
-H           0.593569   -0.095174   -1.078446
-C           0.053319    1.459603   -0.111093
-H          -0.820442    2.063023    0.033577
-H           1.034911    1.926639   -0.181610
+energy=   -156.372653
+C          -1.193819   -0.821879    0.194996
+C           0.165075   -0.157618    0.123377
+H          -1.521592   -1.075485   -0.821484
+H          -1.945926   -0.140770    0.614040
+H          -1.169623   -1.736891    0.792568
+C           1.277332   -0.696245    0.627871
+H           1.291872   -1.653323    1.142462
+H           2.236465   -0.202993    0.501253
+H          -0.042321    0.917581   -1.723228
+C           0.192809    1.133824   -0.672661
+H          -0.555341    1.850664   -0.312829
+H           1.175989    1.608555   -0.630622
                    12
- energy=  -156.23028016645549     
-C          -1.286303   -0.696614    0.156180
-C           0.074226    0.005067    0.153169
-H          -1.589685   -1.005359   -0.856749
-H          -2.073860   -0.039782    0.543714
-H          -1.213166   -1.590738    0.775092
-C           1.262850   -0.678948    0.211964
-H           1.296319   -1.676166    0.606575
-H           2.178878   -0.095518    0.126203
-H           0.365076    0.306977   -1.137035
-C           0.068182    1.423032   -0.251824
-H          -0.818345    2.020930    0.022439
-H           1.019198    1.942386   -0.151441
+energy=   -156.372846
+C          -1.192102   -0.824174    0.193212
+C           0.166932   -0.160750    0.115368
+H          -1.533363   -1.068663   -0.820965
+H          -1.936781   -0.144735    0.628005
+H          -1.162606   -1.743909    0.783335
+C           1.277224   -0.696082    0.627955
+H           1.286582   -1.649896    1.149030
+H           2.237328   -0.202488    0.508807
+H          -0.068432    0.931436   -1.722929
+C           0.192154    1.133893   -0.675511
+H          -0.540248    1.854837   -0.291869
+H           1.181107    1.597593   -0.649642
                    12
- energy=  -156.32930523924057     
-C          -1.283067   -0.696975    0.159888
-C           0.084942   -0.034146    0.233663
-H          -1.573160   -0.947443   -0.880220
-H          -2.074538   -0.038543    0.544662
-H          -1.244104   -1.619416    0.734089
-C           1.259682   -0.661632    0.306330
-H           1.328465   -1.693432    0.608442
-H           2.168585   -0.083871    0.117199
-H           0.190267    0.766793   -1.276844
-C           0.091818    1.356333   -0.340066
-H          -0.781070    1.965772   -0.033633
-H           1.007487    1.923914   -0.145185
+energy=   -156.373008
+C          -1.189990   -0.826440    0.191344
+C           0.169021   -0.163409    0.107512
+H          -1.545470   -1.062558   -0.819954
+H          -1.927286   -0.149460    0.642328
+H          -1.154722   -1.750742    0.774106
+C           1.276858   -0.695841    0.628210
+H           1.279156   -1.645507    1.156598
+H           2.238155   -0.202539    0.517710
+H          -0.091712    0.943618   -1.721267
+C           0.192468    1.134272   -0.677716
+H          -0.524419    1.858695   -0.271305
+H           1.186472    1.587874   -0.667851
                    12
- energy=  -156.36419508559413     
-C          -1.278824   -0.704703    0.160540
-C           0.084509   -0.030144    0.183370
-H          -1.617719   -0.857916   -0.882518
-H          -2.046374   -0.081342    0.641549
-H          -1.228488   -1.679957    0.647429
-C           1.255804   -0.646140    0.338968
-H           1.328239   -1.693630    0.608486
-H           2.170883   -0.086143    0.135064
-H          -0.055218    1.108301   -1.452738
-C           0.074920    1.358728   -0.392547
-H          -0.745122    1.974879   -0.007202
-H           1.019711    1.896083   -0.258104
+energy=   -156.373132
+C          -1.187623   -0.829288    0.189448
+C           0.171208   -0.165969    0.099480
+H          -1.557654   -1.057571   -0.818549
+H          -1.917795   -0.155653    0.656959
+H          -1.146147   -1.758116    0.764838
+C           1.276208   -0.695574    0.628687
+H           1.270161   -1.640843    1.164241
+H           2.238927   -0.203299    0.527563
+H          -0.113361    0.955942   -1.719588
+C           0.193128    1.134694   -0.680160
+H          -0.509261    1.861615   -0.252648
+H           1.191475    1.579312   -0.685451
                    12
- energy=  -156.37138746134832     
-C          -1.262152   -0.721335    0.147137
-C           0.093718   -0.035758    0.100627
-H          -1.681135   -0.802783   -0.870150
-H          -1.981802   -0.137857    0.739360
-H          -1.180753   -1.728687    0.564823
-C           1.255363   -0.645863    0.339629
-H           1.308048   -1.687065    0.643082
-H           2.190683   -0.108167    0.189723
-H          -0.244854    1.288657   -1.492158
-C           0.059062    1.374665   -0.439148
-H          -0.675376    1.995379    0.088762
-H           1.037430    1.866065   -0.386883
+energy=   -156.373213
+C          -1.185532   -0.832068    0.187548
+C           0.173063   -0.167503    0.091540
+H          -1.569663   -1.053723   -0.816855
+H          -1.909149   -0.162495    0.671168
+H          -1.137352   -1.765046    0.756138
+C           1.274547   -0.694098    0.630638
+H           1.258410   -1.634606    1.173504
+H           2.239028   -0.203703    0.539869
+H          -0.132672    0.968018   -1.719016
+C           0.193918    1.135675   -0.683800
+H          -0.495612    1.864459   -0.238041
+H           1.195922    1.572632   -0.702876
                    12
- energy=  -156.37318706516635     
-C          -1.243162   -0.741046    0.129202
-C           0.103882   -0.041990    0.021709
-H          -1.744537   -0.764197   -0.850658
-H          -1.902981   -0.197267    0.822613
-H          -1.133470   -1.770882    0.487565
-C           1.252389   -0.644960    0.342810
-H           1.276601   -1.672745    0.698321
-H           2.209763   -0.132513    0.261731
-H          -0.401488    1.431839   -1.480581
-C           0.050010    1.392581   -0.477357
-H          -0.574854    2.007810    0.188115
-H           1.051000    1.838961   -0.526409
+energy=   -156.373242
+C          -1.183899   -0.834919    0.185815
+C           0.175167   -0.168368    0.083646
+H          -1.582181   -1.050120   -0.815213
+H          -1.900812   -0.169417    0.685943
+H          -1.127794   -1.772186    0.747651
+C           1.272938   -0.692498    0.633088
+H           1.244520   -1.628545    1.182902
+H           2.239581   -0.204405    0.552860
+H          -0.150214    0.978976   -1.719460
+C           0.195195    1.137546   -0.688628
+H          -0.483048    1.867591   -0.226070
+H           1.200825    1.567373   -0.720233
 
- Path Energy, Path Distance, |G_neb|:  -1240.3016901908418        7.9342122350819784       0.35472359028555966     
- neb: iteration #                    1                    1
+ neb:Path Energy, Path Distance, |G_neb|:  -156.32058612097245       0.99967282941953917        2.4710891220041966E-002
+ neb: iteration #                    1
  neb: using fixed point
- neb: |<s|s>|,<g|s>=   3.5472359028555965E-002  0.12582882550507760     
- neb: running internal beads
+ neb: |<s|s>|,<g|s>=   2.4710891220041968E-003   6.1062814488874705E-004
+ neb: taking fixed point step, running internal beads
  neb: running bead                     2
 
                                  NWChem DFT Module
@@ -100377,6 +172022,16 @@ H           1.051000    1.838961   -0.526409
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -100393,9 +172048,9 @@ H           1.051000    1.838961   -0.526409
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -100424,7 +172079,7 @@ H           1.051000    1.838961   -0.526409
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -100436,315 +172091,569 @@ H           1.051000    1.838961   -0.526409
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    704.5
-   Time prior to 1st pass:    704.5
+   Time after variat. SCF:    115.6
+   Time prior to 1st pass:    115.6
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214733
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.915D+05 #integrals = 8.760D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     2  moved=     2  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1145156
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3713932800 -2.76D+02  2.18D-05  1.12D-06   705.2
- d= 0,ls=0.0,diis     2   -156.3713935608 -2.81D-07  3.45D-06  1.00D-08   705.5
- d= 0,ls=0.0,diis     3   -156.3713935632 -2.34D-09  1.34D-06  6.03D-09   705.8
- d= 0,ls=0.0,diis     4   -156.3713935639 -7.27D-10  4.14D-07  5.53D-10   706.1
- d= 0,ls=0.0,diis     5   -156.3713935640 -6.51D-11  1.31D-07  9.00D-11   706.4
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3713935640 -1.23D-11  2.47D-08  8.72D-13   706.7
- d= 0,ls=0.0,diis     7   -156.3713935640 -5.68D-13  8.14D-09  4.88D-14   707.0
+ d= 0,ls=0.0,diis     1   -156.3694381041 -2.76D+02  5.68D-06  6.86D-08   115.7
+ d= 0,ls=0.0,diis     2   -156.3694381152 -1.11D-08  1.07D-06  9.32D-10   115.7
 
 
-         Total DFT energy =     -156.371393563964
-      One electron energy =     -445.191756804397
-           Coulomb energy =      193.865130936656
-    Exchange-Corr. energy =      -24.594716792772
- Nuclear repulsion energy =      119.549949096549
+         Total DFT energy =     -156.369438115228
+      One electron energy =     -445.818141434330
+           Coulomb energy =      194.185377882365
+    Exchange-Corr. energy =      -24.604684201929
+ Nuclear repulsion energy =      119.868009638667
 
- Numeric. integr. density =       31.999984195708
+ Numeric. integr. density =       31.999990432246
 
-     Total iterative time =      2.5s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.010089D+01
-              MO Center=  6.0D-02,  1.5D+00,  1.8D-02, r^2= 3.2D-02
+ Vector    1  Occ=2.000000D+00  E=-1.012695D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.4D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985098  10 C  s         
+    10      0.985376   2 C  s                11      0.110219   2 C  s         
+    15     -0.096237   2 C  s                30      0.033618   6 C  s         
+     1     -0.026880   1 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.048879D-01
-              MO Center=  2.3D-02,  5.1D-02,  2.2D-02, r^2= 1.8D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011364D+01
+              MO Center= -1.2D+00, -8.0D-01,  1.8D-01, r^2= 8.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.332927   2 C  s                30      0.243424   6 C  s         
-     6      0.234523   1 C  s                45      0.196384  10 C  s         
-    11      0.171294   2 C  s                10     -0.162176   2 C  s         
+     1      0.981810   1 C  s                 2      0.112305   1 C  s         
+     6     -0.095254   1 C  s                40     -0.091530  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.903647D-01
-              MO Center= -2.8D-01, -5.9D-01,  3.4D-02, r^2= 2.8D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011074D+01
+              MO Center=  1.9D-01,  1.1D+00, -6.4D-01, r^2= 8.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.505338   1 C  s                30     -0.409634   6 C  s         
-     1     -0.165663   1 C  s                 2      0.156760   1 C  s         
+    40      0.981774  10 C  s                41      0.111990  10 C  s         
+    45     -0.093612  10 C  s                 1      0.090208   1 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.787678D-01
-              MO Center=  2.3D-01,  3.7D-01, -5.8D-03, r^2= 2.8D+00
+ Vector    4  Occ=2.000000D+00  E=-1.009878D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.1D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.414520  10 C  s                30     -0.357547   6 C  s         
-     6     -0.214963   1 C  s                13      0.196709   2 C  py        
-    41      0.171524  10 C  s                40     -0.162974  10 C  s         
+    25      0.985162   6 C  s                26      0.106596   6 C  s         
+    30     -0.081677   6 C  s                15      0.025666   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.189697D-01
-              MO Center=  2.2D-02,  4.5D-01,  1.5D-02, r^2= 3.5D+00
+ Vector    5  Occ=2.000000D+00  E=-8.068673D-01
+              MO Center=  1.2D-01, -1.1D-01,  5.0D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468696   2 C  s                45     -0.283415  10 C  s         
-    43     -0.209042  10 C  py               30     -0.190795   6 C  s         
-     6     -0.186830   1 C  s         
+    15      0.332677   2 C  s                45      0.247182  10 C  s         
+     6      0.229526   1 C  s                30      0.194985   6 C  s         
+    11      0.171204   2 C  s                10     -0.162525   2 C  s         
+    26      0.112090   6 C  s                40     -0.103475  10 C  s         
+    41      0.102405  10 C  s                25     -0.101460   6 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.525806D-01
-              MO Center=  1.7D-02,  4.8D-01,  3.1D-02, r^2= 3.2D+00
+ Vector    6  Occ=2.000000D+00  E=-6.911935D-01
+              MO Center= -5.7D-01, -8.9D-02, -1.1D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.272188  10 C  px               12      0.205746   2 C  px        
-    28      0.182790   6 C  py               46      0.175945  10 C  px        
-    49     -0.158805  11 H  s                 4     -0.157097   1 C  py        
+     6      0.508463   1 C  s                45     -0.409607  10 C  s         
+     1     -0.166170   1 C  s                 2      0.157042   1 C  s         
+    40      0.133556  10 C  s                41     -0.125398  10 C  s         
+    23      0.101013   5 H  s                12     -0.100294   2 C  px        
+    13     -0.100692   2 C  py               19      0.093815   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.436684D-01
-              MO Center= -3.5D-02,  1.3D-01,  4.9D-02, r^2= 3.4D+00
+ Vector    7  Occ=2.000000D+00  E=-6.786864D-01
+              MO Center=  5.0D-01, -1.2D-01,  1.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.227775   2 C  py               43     -0.211820  10 C  py        
-    27      0.206410   6 C  px                3     -0.184719   1 C  px        
-    21      0.155332   4 H  s                17      0.153024   2 C  py        
+    30      0.414878   6 C  s                45     -0.352246  10 C  s         
+     6     -0.214600   1 C  s                26      0.172744   6 C  s         
+    25     -0.164259   6 C  s                12      0.152266   2 C  px        
+    40      0.114781  10 C  s                41     -0.109864  10 C  s         
+    34      0.097709   7 H  s                13     -0.097127   2 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.316377D-01
-              MO Center=  4.0D-02, -7.6D-01, -5.0D-02, r^2= 2.7D+00
+ Vector    8  Occ=2.000000D+00  E=-5.182619D-01
+              MO Center=  4.4D-01, -2.7D-01,  2.2D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.258664   6 C  pz                5      0.238275   1 C  pz        
-    33      0.189731   6 C  pz                9      0.174770   1 C  pz        
-    14      0.158644   2 C  pz               38     -0.155889   9 H  s         
+    15      0.470127   2 C  s                30     -0.279284   6 C  s         
+    45     -0.198440  10 C  s                 6     -0.186440   1 C  s         
+    27     -0.179411   6 C  px                3      0.146549   1 C  px        
+    43     -0.143159  10 C  py               11      0.137737   2 C  s         
+    10     -0.134241   2 C  s                36     -0.125766   8 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.843783D-01
-              MO Center= -1.6D-01, -9.5D-01, -8.3D-02, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.517770D-01
+              MO Center=  4.5D-01, -3.0D-01,  2.6D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.290994   1 C  pz               29     -0.264455   6 C  pz        
-     9      0.233099   1 C  pz               33     -0.212237   6 C  pz        
-    19     -0.182132   3 H  s                20     -0.167859   3 H  s         
-    38      0.165502   9 H  s         
+    28      0.225451   6 C  py                3     -0.165723   1 C  px        
+    34     -0.158603   7 H  s                32      0.142143   6 C  py        
+    13      0.138249   2 C  py               12      0.135437   2 C  px        
+    36      0.133869   8 H  s                35     -0.127102   7 H  s         
+    42      0.121318  10 C  px               43     -0.121882  10 C  py        
 
- Vector   13  Occ=2.000000D+00  E=-3.703124D-01
-              MO Center= -4.6D-01, -1.5D-02,  1.2D-01, r^2= 3.8D+00
+ Vector   10  Occ=2.000000D+00  E=-4.443065D-01
+              MO Center=  2.0D-01, -1.6D-01,  1.1D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.264509   1 C  py                8      0.209130   1 C  py        
-    42      0.197398  10 C  px               21      0.191392   4 H  s         
-    22      0.179671   4 H  s         
+    27      0.193075   6 C  px                4      0.187248   1 C  py        
+    42     -0.178782  10 C  px               12     -0.177186   2 C  px        
+    23     -0.150270   5 H  s                51     -0.149620  12 H  s         
+    30      0.138025   6 C  s                43     -0.137289  10 C  py        
+     8      0.133225   1 C  py               46     -0.131438  10 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.641237D-01
-              MO Center=  5.2D-01, -2.1D-01,  1.7D-02, r^2= 3.0D+00
+ Vector   11  Occ=2.000000D+00  E=-4.360802D-01
+              MO Center= -4.2D-01,  3.0D-01, -3.5D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28     -0.275219   6 C  py               13      0.261331   2 C  py        
-    43     -0.236811  10 C  py               32     -0.222413   6 C  py        
-    17      0.164813   2 C  py               36     -0.161113   8 H  s         
-    37     -0.155792   8 H  s                 4     -0.153921   1 C  py        
+    44      0.234183  10 C  pz               38     -0.169273   9 H  s         
+    48      0.168573  10 C  pz                5      0.161179   1 C  pz        
+    39     -0.150268   9 H  s                 4      0.144175   1 C  py        
+    21      0.128947   4 H  s                49      0.128518  11 H  s         
+    43      0.126233  10 C  py                9      0.117688   1 C  pz        
 
- Vector   15  Occ=2.000000D+00  E=-3.337914D-01
-              MO Center=  6.2D-03,  2.5D-01,  2.7D-02, r^2= 3.1D+00
+ Vector   12  Occ=2.000000D+00  E=-3.878345D-01
+              MO Center= -8.5D-01, -7.5D-03, -3.2D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.294632   2 C  px                3     -0.241064   1 C  px        
-    27     -0.232515   6 C  px               16      0.203290   2 C  px        
-     7     -0.194094   1 C  px               31     -0.183875   6 C  px        
-    42     -0.179780  10 C  px               50      0.156750  11 H  s         
-    46     -0.153077  10 C  px        
+     5      0.277564   1 C  pz                9      0.221716   1 C  pz        
+    19     -0.192423   3 H  s                44     -0.190213  10 C  pz        
+    20     -0.177652   3 H  s                48     -0.152190  10 C  pz        
+    21      0.151394   4 H  s                38      0.148993   9 H  s         
+    43     -0.148385  10 C  py               49     -0.140861  11 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.410390D-01
-              MO Center=  2.6D-02,  6.4D-01,  3.1D-02, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.701959D-01
+              MO Center= -3.1D-01, -5.5D-01,  2.8D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.376006  10 C  pz               44      0.348037  10 C  pz        
-    18      0.312825   2 C  pz               14      0.308940   2 C  pz        
+     4      0.209999   1 C  py               23     -0.196489   5 H  s         
+    27     -0.193529   6 C  px               24     -0.183991   5 H  s         
+     8      0.170821   1 C  py                3     -0.166279   1 C  px        
+    42      0.146380  10 C  px                5     -0.143079   1 C  pz        
+    36     -0.142919   8 H  s                37     -0.142141   8 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.538903D-02
-              MO Center=  3.2D-03,  5.6D-01,  2.9D-02, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.598415D-01
+              MO Center=  2.1D-01,  5.3D-01, -2.5D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.635276  10 C  pz               18      0.615138   2 C  pz        
-    14      0.373370   2 C  pz               44     -0.339657  10 C  pz        
-    20      0.331264   3 H  s                39      0.309336   9 H  s         
-    24     -0.207495   5 H  s                35     -0.193027   7 H  s         
+    42      0.270435  10 C  px               12     -0.231750   2 C  px        
+    46      0.225515  10 C  px               51      0.182513  12 H  s         
+    52      0.181256  12 H  s                 3      0.177890   1 C  px        
+    27      0.158172   6 C  px               16     -0.143836   2 C  px        
+    50     -0.144211  11 H  s                 7      0.136843   1 C  px        
 
- Vector   18  Occ=0.000000D+00  E= 1.186835D-01
-              MO Center=  1.4D-02, -3.5D-01,  5.6D-03, r^2= 6.2D+00
+ Vector   15  Occ=2.000000D+00  E=-3.333889D-01
+              MO Center=  3.0D-01, -2.0D-01,  1.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.252451   1 C  s                30      1.199106   6 C  s         
-    37     -0.676527   8 H  s                24     -0.667580   5 H  s         
-    22     -0.662467   4 H  s                45      0.653431  10 C  s         
-    35     -0.633183   7 H  s                20     -0.612741   3 H  s         
-    39     -0.604070   9 H  s                52     -0.557099  12 H  s         
+    13      0.253384   2 C  py               43     -0.216777  10 C  py        
+    17      0.175542   2 C  py                3     -0.173767   1 C  px        
+    44      0.170161  10 C  pz               35      0.165455   7 H  s         
+    47     -0.166264  10 C  py                4     -0.158883   1 C  py        
+    28     -0.153929   6 C  py               34      0.149546   7 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.577645D-01
-              MO Center=  2.5D-01, -3.4D-01,  3.7D-02, r^2= 5.7D+00
+ Vector   16  Occ=2.000000D+00  E=-2.407930D-01
+              MO Center=  6.0D-01, -3.7D-01,  2.9D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.864060   8 H  s                 8     -0.726004   1 C  py        
-    32     -0.722648   6 C  py               35     -0.696590   7 H  s         
-    22      0.691493   4 H  s                24     -0.686148   5 H  s         
-    39     -0.622839   9 H  s                52      0.612384  12 H  s         
-    20     -0.544708   3 H  s                45     -0.455213  10 C  s         
+    33      0.329294   6 C  pz               29      0.303150   6 C  pz        
+    18      0.282222   2 C  pz               14      0.272970   2 C  pz        
+    32      0.184371   6 C  py               28      0.173665   6 C  py        
+    13      0.136565   2 C  py               17      0.135760   2 C  py        
+    39      0.133024   9 H  s                20      0.127793   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.676157D-01
-              MO Center= -2.8D-01,  7.0D-01,  7.1D-02, r^2= 5.2D+00
+ Vector   17  Occ=0.000000D+00  E= 3.752868D-02
+              MO Center=  5.1D-01, -3.6D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.062264  11 H  s                52     -0.862207  12 H  s         
-    46      0.826175  10 C  px               22      0.679389   4 H  s         
-     7      0.635375   1 C  px               31      0.482128   6 C  px        
-     6      0.469262   1 C  s                30     -0.452404   6 C  s         
-    24     -0.427316   5 H  s                37     -0.400920   8 H  s         
+    33     -0.551612   6 C  pz               18      0.536926   2 C  pz        
+    20      0.339645   3 H  s                14      0.326857   2 C  pz        
+    32     -0.319658   6 C  py               17      0.297509   2 C  py        
+    39      0.291668   9 H  s                29     -0.290121   6 C  pz        
+    22     -0.212604   4 H  s                50     -0.200410  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.838069D-01
-              MO Center= -2.0D-01, -8.0D-01, -8.0D-02, r^2= 6.0D+00
+ Vector   18  Occ=0.000000D+00  E= 1.183206D-01
+              MO Center= -2.3D-01,  6.7D-02, -1.6D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.736342   1 C  s                30     -1.573537   6 C  s         
-    22     -0.881012   4 H  s                20     -0.838926   3 H  s         
-    39      0.822776   9 H  s                35      0.736075   7 H  s         
-    24     -0.684639   5 H  s                37      0.676408   8 H  s         
-     7     -0.322216   1 C  px               16      0.296753   2 C  px        
+     6      1.242017   1 C  s                45      1.221321  10 C  s         
+    22     -0.667105   4 H  s                39     -0.652897   9 H  s         
+    52     -0.647105  12 H  s                24     -0.638934   5 H  s         
+    30      0.638974   6 C  s                50     -0.641916  11 H  s         
+    20     -0.630202   3 H  s                37     -0.534760   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.885983D-01
-              MO Center=  1.3D-01,  1.9D-01, -2.1D-01, r^2= 5.9D+00
+ Vector   19  Occ=0.000000D+00  E= 1.556109D-01
+              MO Center= -3.8D-02,  2.0D-01, -1.2D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.265886  10 C  s                39      0.840163   9 H  s         
-    52     -0.803673  12 H  s                30     -0.786552   6 C  s         
-    50     -0.771141  11 H  s                33      0.673324   6 C  pz        
-    24     -0.592033   5 H  s                20      0.580310   3 H  s         
-    37      0.578448   8 H  s                 9      0.570152   1 C  pz        
+    52      0.863819  12 H  s                46     -0.799260  10 C  px        
+    24      0.779490   5 H  s                50     -0.679653  11 H  s         
+    39     -0.654434   9 H  s                22     -0.598530   4 H  s         
+    37      0.564958   8 H  s                 8      0.481767   1 C  py        
+    20     -0.476097   3 H  s                30     -0.441323   6 C  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.006820D-01
-              MO Center= -3.6D-01, -8.4D-02,  1.3D-01, r^2= 5.8D+00
+ Vector   20  Occ=0.000000D+00  E= 1.684976D-01
+              MO Center=  5.2D-01, -5.5D-01,  4.5D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.247358  10 C  s                 9     -0.914783   1 C  pz        
-    20     -0.871607   3 H  s                24      0.856812   5 H  s         
-    50     -0.777247  11 H  s                52     -0.631610  12 H  s         
-    30     -0.610829   6 C  s                35      0.573949   7 H  s         
-    33     -0.553243   6 C  pz               37      0.493959   8 H  s         
+    35      1.029524   7 H  s                37     -0.909685   8 H  s         
+    24      0.704218   5 H  s                32      0.680218   6 C  py        
+     8      0.609937   1 C  py               52     -0.468227  12 H  s         
+    22     -0.411738   4 H  s                50      0.402144  11 H  s         
+     6      0.392639   1 C  s                46      0.386258  10 C  px        
 
- Vector   24  Occ=0.000000D+00  E= 2.056758D-01
-              MO Center=  2.4D-01, -1.1D+00, -7.8D-02, r^2= 4.4D+00
+ Vector   21  Occ=0.000000D+00  E= 1.834361D-01
+              MO Center= -7.2D-01,  8.9D-02, -3.0D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35     -1.111234   7 H  s                39      1.056916   9 H  s         
-    33      1.034351   6 C  pz               20     -0.897065   3 H  s         
-     9     -0.805050   1 C  pz               24      0.804960   5 H  s         
-    30      0.308239   6 C  s                37     -0.284821   8 H  s         
-    45     -0.280850  10 C  s                29      0.266826   6 C  pz        
+     6      1.777593   1 C  s                45     -1.545060  10 C  s         
+    20     -0.846923   3 H  s                22     -0.838029   4 H  s         
+    39      0.790709   9 H  s                24     -0.762179   5 H  s         
+    50      0.710650  11 H  s                52      0.700601  12 H  s         
+     7     -0.303542   1 C  px               47     -0.235539  10 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.352420D-01
-              MO Center=  9.8D-02,  1.6D-01,  9.5D-02, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.902779D-01
+              MO Center=  1.1D-01, -9.2D-02, -2.0D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37     -1.055672   8 H  s                22      1.011924   4 H  s         
-    32      0.924421   6 C  py                8     -0.803196   1 C  py        
-    50     -0.762610  11 H  s                52      0.724362  12 H  s         
-    46     -0.634948  10 C  px               24     -0.616670   5 H  s         
-    35      0.567907   7 H  s                30      0.498820   6 C  s         
+    30      1.123498   6 C  s                39      0.885393   9 H  s         
+    37     -0.736656   8 H  s                20      0.674934   3 H  s         
+    35     -0.670566   7 H  s                50     -0.660152  11 H  s         
+    22     -0.642671   4 H  s                45     -0.616284  10 C  s         
+    48      0.587603  10 C  pz                8      0.516783   1 C  py        
 
- Vector   26  Occ=0.000000D+00  E= 2.527695D-01
-              MO Center= -8.5D-02, -3.4D-01,  1.4D-03, r^2= 3.6D+00
+ Vector   23  Occ=0.000000D+00  E= 1.998119D-01
+              MO Center=  1.9D-01, -2.1D-01,  2.8D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.848460   2 C  s                 6     -1.135464   1 C  s         
-    30     -1.043086   6 C  s                31      1.047943   6 C  px        
-     7     -0.977856   1 C  px               45     -0.725589  10 C  s         
-    17     -0.703102   2 C  py                8     -0.559102   1 C  py        
-    47      0.375289  10 C  py               52      0.291789  12 H  s         
+    30      1.430094   6 C  s                35     -0.878995   7 H  s         
+    45     -0.780292  10 C  s                37     -0.769317   8 H  s         
+    22      0.735971   4 H  s                 9     -0.686870   1 C  pz        
+    20     -0.661751   3 H  s                50      0.625102  11 H  s         
+    52      0.626307  12 H  s                 6     -0.526675   1 C  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.454816D-01
-              MO Center=  8.1D-02,  2.2D-01,  6.2D-03, r^2= 4.8D+00
+ Vector   24  Occ=0.000000D+00  E= 2.075940D-01
+              MO Center= -8.2D-01,  3.0D-01, -5.5D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.331874   2 C  px               46     -1.473252  10 C  px        
-    30     -1.149760   6 C  s                52      1.143587  12 H  s         
-     6      1.090834   1 C  s                50     -1.077514  11 H  s         
-    32     -0.986674   6 C  py               31      0.951566   6 C  px        
-     8      0.941511   1 C  py                7      0.927630   1 C  px        
+    20      1.060263   3 H  s                39     -1.030568   9 H  s         
+    50      1.005695  11 H  s                22     -0.839520   4 H  s         
+     9      0.832823   1 C  pz               48     -0.807700  10 C  pz        
+    47     -0.528815  10 C  py                8      0.328396   1 C  py        
+    45     -0.267003  10 C  s                52      0.261120  12 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.309108D-01
-              MO Center=  4.8D-02,  1.2D+00,  2.2D-02, r^2= 3.4D+00
+ Vector   25  Occ=0.000000D+00  E= 2.354356D-01
+              MO Center=  2.1D-01, -1.8D-01,  2.3D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.090946   2 C  py               45     -2.901644  10 C  s         
-    47      2.844809  10 C  py               15      2.301801   2 C  s         
-     7      0.877597   1 C  px               31     -0.865508   6 C  px        
-    37      0.630300   8 H  s                22      0.604719   4 H  s         
-     6      0.497130   1 C  s                30      0.412073   6 C  s         
+    24      1.064841   5 H  s                52     -1.012905  12 H  s         
+    35     -0.818493   7 H  s                46      0.820161  10 C  px        
+    37      0.690869   8 H  s                 8      0.678958   1 C  py        
+    22     -0.609052   4 H  s                45      0.575600  10 C  s         
+    50      0.570207  11 H  s                32     -0.479272   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.511399D-01
-              MO Center= -5.9D-02, -5.1D-01,  2.5D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.551833D-01
+              MO Center= -2.5D-01, -3.5D-02, -1.0D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.581385   6 C  px                8      0.508786   1 C  py        
-    27     -0.465706   6 C  px                7     -0.453920   1 C  px        
-     3      0.399562   1 C  px               21     -0.371896   4 H  s         
-    43      0.362228  10 C  py               36     -0.350490   8 H  s         
-     4     -0.327527   1 C  py               32      0.316188   6 C  py        
+    15      2.868202   2 C  s                 6     -1.109274   1 C  s         
+    45     -1.080097  10 C  s                 7     -0.998401   1 C  px        
+    47      0.975566  10 C  py               30     -0.735211   6 C  s         
+    16     -0.607330   2 C  px                8     -0.533761   1 C  py        
+    48     -0.376264  10 C  pz               46      0.367193  10 C  px        
+
+ Vector   27  Occ=0.000000D+00  E= 3.453601D-01
+              MO Center=  2.9D-01, -1.4D-01,  9.9D-02, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.789565   2 C  py               16      1.350807   2 C  px        
+     7      1.276787   1 C  px               32     -1.213231   6 C  py        
+    45     -1.210683  10 C  s                37      1.151462   8 H  s         
+    47      1.139324  10 C  py                6      1.123794   1 C  s         
+    35     -1.096773   7 H  s                18     -0.770457   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.332793D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.922679   6 C  s                16     -2.593029   2 C  px        
+    31     -2.435146   6 C  px               15     -2.327851   2 C  s         
+    17      1.274333   2 C  py               32      1.169815   6 C  py        
+    18     -1.152117   2 C  pz               33     -0.984561   6 C  pz        
+     8     -0.853418   1 C  py               46      0.816534  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.502931D-01
+              MO Center= -4.0D-01,  9.7D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.587068  10 C  px                8      0.570068   1 C  py        
+    42      0.460247  10 C  px                4     -0.452481   1 C  py        
+     9     -0.370225   1 C  pz               23      0.365677   5 H  s         
+    51      0.355163  12 H  s                47     -0.347000  10 C  py        
+    15     -0.307318   2 C  s                27     -0.302296   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.898104D-01
+              MO Center= -3.6D-01, -5.6D-01,  1.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.069875   1 C  px                3     -0.702593   1 C  px        
+    16      0.632611   2 C  px               32     -0.562897   6 C  py        
+    46     -0.447352  10 C  px               31     -0.410401   6 C  px        
+     6      0.358183   1 C  s                48     -0.352251  10 C  pz        
+    27      0.319618   6 C  px               15     -0.295255   2 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.049466D-01
+              MO Center=  4.0D-01, -5.0D-02,  4.0D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.823046  10 C  py               29     -0.604842   6 C  pz        
+     9      0.571577   1 C  pz               33      0.552120   6 C  pz        
+    43     -0.447303  10 C  py               14     -0.386808   2 C  pz        
+    17      0.382810   2 C  py               16     -0.322349   2 C  px        
+    49     -0.282835  11 H  s                 5     -0.274193   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.175844D-01
+              MO Center=  1.7D-01,  2.1D-01, -3.8D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.707440   2 C  px               47     -0.700797  10 C  py        
+    48      0.651923  10 C  pz                8      0.610478   1 C  py        
+    15     -0.577822   2 C  s                43      0.504348  10 C  py        
+     7      0.494094   1 C  px               44     -0.480880  10 C  pz        
+    30     -0.435766   6 C  s                18      0.414616   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.675565D-01
+              MO Center= -3.0D-01,  1.5D-01, -9.7D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.925693  10 C  pz                9     -0.744510   1 C  pz        
+    47      0.605387  10 C  py               44     -0.583231  10 C  pz        
+     8     -0.578801   1 C  py                5      0.458912   1 C  pz        
+    19     -0.342773   3 H  s                38      0.341523   9 H  s         
+     4      0.319377   1 C  py               21      0.310104   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.155340D-01
+              MO Center=  6.0D-01, -2.4D-01,  3.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.693555   6 C  pz               29     -0.612862   6 C  pz        
+    17     -0.567717   2 C  py               32      0.536934   6 C  py        
+    16      0.520370   2 C  px               30     -0.495153   6 C  s         
+    28     -0.477074   6 C  py               48     -0.454642  10 C  pz        
+    14      0.323837   2 C  pz                9     -0.321894   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.427682D-01
+              MO Center=  3.8D-01, -7.0D-02,  1.5D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.815351   2 C  px               17      0.762466   2 C  py        
+    13     -0.644574   2 C  py               47      0.635368  10 C  py        
+    30     -0.543040   6 C  s                 8      0.515755   1 C  py        
+    34      0.474599   7 H  s                48     -0.457758  10 C  pz        
+     9     -0.391997   1 C  pz               51     -0.376709  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.522909D-01
+              MO Center=  9.1D-01, -4.7D-01,  4.7D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.648183   1 C  px               36     -0.645349   8 H  s         
+    12     -0.586343   2 C  px               31      0.494400   6 C  px        
+    17      0.469559   2 C  py               30      0.462453   6 C  s         
+    16      0.458857   2 C  px               34     -0.436751   7 H  s         
+    27     -0.411862   6 C  px               46      0.345480  10 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.820644D-01
+              MO Center= -9.7D-02, -3.2D-01,  2.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.545801   2 C  pz                9     -1.016153   1 C  pz        
+    16      1.018348   2 C  px               30     -0.956273   6 C  s         
+    45      0.741742  10 C  s                46     -0.707010  10 C  px        
+    14     -0.629541   2 C  pz                6      0.576524   1 C  s         
+    17     -0.535510   2 C  py                7     -0.484758   1 C  px        
+
+ Vector   38  Occ=0.000000D+00  E= 9.330763D-01
+              MO Center= -1.8D-01, -2.6D-02, -8.1D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.195869   1 C  py               16      1.181560   2 C  px        
+    17     -1.097222   2 C  py               48      0.995079  10 C  pz        
+    30     -0.883697   6 C  s                46     -0.829276  10 C  px        
+     9      0.724958   1 C  pz               22     -0.711002   4 H  s         
+    47      0.714423  10 C  py               50     -0.705152  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.761735D-01
+              MO Center= -6.5D-01,  2.3D-02, -3.0D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.915119   2 C  px               30     -0.809906   6 C  s         
+    18      0.686629   2 C  pz               20     -0.550370   3 H  s         
+     9     -0.539198   1 C  pz               19      0.533501   3 H  s         
+     8      0.521028   1 C  py               17     -0.496370   2 C  py        
+    38      0.483996   9 H  s                21      0.475169   4 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.935568D-01
+              MO Center=  1.9D-01,  8.4D-02, -7.6D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.426164  10 C  px               17     -1.019371   2 C  py        
+    16     -0.925466   2 C  px               52     -0.895852  12 H  s         
+     6     -0.781114   1 C  s                 9     -0.771103   1 C  pz        
+     8      0.767110   1 C  py               24      0.706100   5 H  s         
+    37     -0.696260   8 H  s                42     -0.682857  10 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.042235D+00
+              MO Center= -6.1D-01, -3.5D-02, -2.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.828706   3 H  s                18      0.697554   2 C  pz        
+    19     -0.635452   3 H  s                50     -0.532297  11 H  s         
+    39      0.528015   9 H  s                37     -0.520705   8 H  s         
+    21      0.515661   4 H  s                22     -0.484175   4 H  s         
+    49      0.486538  11 H  s                31      0.477997   6 C  px        
+
+ Vector   42  Occ=0.000000D+00  E= 1.056073D+00
+              MO Center=  6.5D-01, -4.6D-01,  4.5D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.386050   6 C  py               35      1.231380   7 H  s         
+    37     -1.228005   8 H  s                31      0.886098   6 C  px        
+    46     -0.790191  10 C  px               22      0.761448   4 H  s         
+    28     -0.684286   6 C  py                8     -0.595830   1 C  py        
+    52      0.552272  12 H  s                33     -0.544471   6 C  pz        
+
+ Vector   43  Occ=0.000000D+00  E= 1.083945D+00
+              MO Center= -4.9D-01,  3.6D-01, -7.7D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.129258   9 H  s                20     -0.911599   3 H  s         
+    50     -0.748102  11 H  s                38     -0.740848   9 H  s         
+    22      0.684517   4 H  s                19      0.546654   3 H  s         
+    48      0.489812  10 C  pz                9     -0.454985   1 C  pz        
+    49      0.434878  11 H  s                44     -0.424146  10 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.088140D+00
+              MO Center= -4.4D-01, -2.1D-01,  1.9D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.816290   5 H  s                24     -0.616209   5 H  s         
+    32     -0.599171   6 C  py               51     -0.575222  12 H  s         
+    46      0.508752  10 C  px               31     -0.495969   6 C  px        
+    49      0.481891  11 H  s                21     -0.470765   4 H  s         
+    22      0.455347   4 H  s                50     -0.428454  11 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.115796D+00
+              MO Center=  1.3D-01, -1.9D-01,  1.3D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.022024   5 H  s                51     -0.753292  12 H  s         
+    52      0.752103  12 H  s                23     -0.716626   5 H  s         
+    35     -0.619172   7 H  s                30      0.545851   6 C  s         
+    37     -0.527319   8 H  s                 6     -0.500465   1 C  s         
+    31      0.499377   6 C  px               16     -0.373000   2 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.147234D+00
+              MO Center= -1.4D-01,  4.9D-01, -3.8D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.024447  10 C  py               52     -0.960692  12 H  s         
+    17      0.686978   2 C  py                6     -0.610219   1 C  s         
+    24      0.603072   5 H  s                46      0.593484  10 C  px        
+    50     -0.595966  11 H  s                16     -0.584840   2 C  px        
+    31     -0.544028   6 C  px                8      0.528227   1 C  py        
+
+ Vector   47  Occ=0.000000D+00  E= 1.164295D+00
+              MO Center=  7.4D-03, -2.9D-01,  2.1D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.621607   2 C  px               30     -1.589067   6 C  s         
+    31      1.380807   6 C  px               17     -1.291116   2 C  py        
+    18      1.143754   2 C  pz               45      0.856186  10 C  s         
+     8      0.774182   1 C  py               35     -0.724943   7 H  s         
+    15      0.640225   2 C  s                12     -0.636708   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.428973D+00
+              MO Center=  5.0D-01, -3.4D-01,  2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.332646   6 C  s                26     -1.261984   6 C  s         
+    11     -0.926788   2 C  s                15      0.882410   2 C  s         
+    16     -0.846335   2 C  px               37     -0.627877   8 H  s         
+    35     -0.600518   7 H  s                 2     -0.548948   1 C  s         
+    45      0.544697  10 C  s                41     -0.528945  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.516529D+00
+              MO Center=  6.6D-01, -4.5D-01,  3.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.090366   2 C  py               32     -2.266204   6 C  py        
+    16      2.240963   2 C  px               45     -1.598351  10 C  s         
+    31     -1.441119   6 C  px               18     -1.343431   2 C  pz        
+     6      1.306418   1 C  s                33      1.039274   6 C  pz        
+     7      0.824785   1 C  px               35     -0.821659   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.752749D+00
+              MO Center=  4.3D-01, -2.5D-01,  1.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.629961   6 C  s                 6     -2.187806   1 C  s         
+    16     -1.827577   2 C  px               45     -1.767851  10 C  s         
+    15     -1.648406   2 C  s                26     -1.284455   6 C  s         
+     2      0.983238   1 C  s                41      0.971215  10 C  s         
+    31     -0.832323   6 C  px               32      0.730706   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.904132D+00
+              MO Center=  1.4D-01, -5.9D-03,  3.5D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.095727   2 C  s                45     -2.932018  10 C  s         
+    30     -2.378680   6 C  s                 6     -2.264376   1 C  s         
+    11     -1.650846   2 C  s                41      1.037626  10 C  s         
+     2      0.789536   1 C  s                31      0.641993   6 C  px        
+    47      0.559623  10 C  py                7     -0.548696   1 C  px        
+
+ Vector   52  Occ=0.000000D+00  E= 2.043997D+00
+              MO Center= -5.8D-01,  8.3D-02, -1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.257612   1 C  s                45     -3.850049  10 C  s         
+    17      2.182969   2 C  py               16      1.650128   2 C  px        
+     2     -1.554462   1 C  s                41      1.440502  10 C  s         
+    18     -0.874523   2 C  pz                7      0.795661   1 C  px        
+    32     -0.796126   6 C  py               47      0.760495  10 C  py        
 
 
  center of mass
  --------------
- x =  -0.00801109 y =   0.04747636 z =   0.04846170
+ x =   0.16208863 y =  -0.23545935 z =   0.10875210
 
  moments of inertia (a.u.)
  ------------------
-         200.769075923139          -3.782925286425          18.658695976922
-          -3.782925286425         213.970434107398          -0.239378072790
-          18.658695976922          -0.239378072790         388.201005862707
+         209.335873971747         -23.039619820367         -22.037574406561
+         -23.039619820367         248.395115908573          74.746151277968
+         -22.037574406561          74.746151277968         340.369235721272
 
      Multipole analysis of the density
      ---------------------------------
@@ -100753,19 +172662,80 @@ File balance: exchanges=     2  moved=     2  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.022686      0.140886      0.140886     -0.304457
-     1   0 1 0     -0.201407     -0.126368     -0.126368      0.051328
-     1   0 0 1     -0.071220     -0.641810     -0.641810      1.212401
+     1   1 0 0     -0.159404     -2.115430     -2.115430      4.071457
+     1   0 1 0      0.045973      3.579418      3.579418     -7.112864
+     1   0 0 1     -0.112953     -1.411283     -1.411283      2.709614
 
-     2   2 0 0    -18.866050    -75.253546    -75.253546    131.641043
-     2   1 1 0      0.051663     -1.143032     -1.143032      2.337726
-     2   1 0 1     -0.164161      5.850189      5.850189    -11.864539
-     2   0 2 0    -19.193085    -70.015478    -70.015478    120.837871
-     2   0 1 1     -0.148748     -0.040194     -0.040194     -0.068360
-     2   0 0 2    -20.865907    -16.674525    -16.674525     12.483142
+     2   2 0 0    -19.121900    -71.351405    -71.351405    123.580910
+     2   1 1 0      0.364339     -7.119582     -7.119582     14.603504
+     2   1 0 1      0.060763     -6.699252     -6.699252     13.459268
+     2   0 2 0    -19.440906    -60.141363    -60.141363    100.841819
+     2   0 1 1     -0.574219     23.488897     23.488897    -47.552012
+     2   0 0 2    -20.490567    -30.793707    -30.793707     41.096846
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -100786,28 +172756,28 @@ File balance: exchanges=     2  moved=     2  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.451102  -1.242413   0.268511    0.000499  -0.001082  -0.000431
-   2 C      -0.010460   0.254332   0.151696   -0.000008   0.000450   0.003436
-   3 H      -2.746670  -2.264702  -1.521375   -0.000750  -0.001413  -0.001091
-   4 H      -4.069486   0.000014   0.581745    0.001606   0.000358  -0.000863
-   5 H      -2.378347  -2.675744   1.768164    0.000368  -0.001776  -0.000698
-   6 C       2.325461  -1.340359  -0.203612   -0.000943   0.002192   0.001743
-   7 H       2.456806  -2.848383   1.211114    0.000505   0.000570   0.000402
-   8 H       4.060030  -0.215934  -0.140369    0.000783  -0.000140   0.000598
-   9 H       2.149363  -2.206646  -2.079217   -0.005381   0.004826   0.000208
-  10 C       0.112200   2.766858   0.034537    0.000947  -0.000086  -0.000382
-  11 H      -1.563151   3.944085   0.117380   -0.000250  -0.001385  -0.000765
-  12 H       1.930402   3.688135  -0.231833    0.002625  -0.002514  -0.002157
+   1 C      -2.260682  -1.549407   0.361477   -0.000052   0.000830  -0.002041
+   2 C       0.303745  -0.282375   0.272444   -0.000788   0.001300  -0.001126
+   3 H      -2.891401  -2.080766  -1.549761   -0.001963  -0.001015  -0.000909
+   4 H      -3.693166  -0.264234   1.131010    0.000095   0.000030  -0.001274
+   5 H      -2.191508  -3.256060   1.516410    0.001425   0.001789  -0.001321
+   6 C       2.418734  -1.314372   1.149802   -0.000463   0.000349  -0.005470
+   7 H       2.403709  -3.085929   2.163551   -0.002147   0.004179  -0.000664
+   8 H       4.216799  -0.357931   0.904836   -0.001087   0.001603  -0.002323
+   9 H       0.023714   1.472307  -3.149734    0.005323  -0.014588   0.006574
+  10 C       0.375387   2.132901  -1.218281   -0.000873   0.001501   0.002017
+  11 H      -1.046587   3.490225  -0.545436    0.001285   0.002668   0.006708
+  12 H       2.226796   3.049038  -1.153919   -0.000755   0.001353  -0.000171
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     2
- neb: final energy  -156.37139356396409     
+ neb: final energy  -156.36943811522758     
  neb: running bead                     3
 
                                  NWChem DFT Module
@@ -100817,6 +172787,16 @@ File balance: exchanges=     2  moved=     2  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -100833,9 +172813,9 @@ File balance: exchanges=     2  moved=     2  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -100864,7 +172844,7 @@ File balance: exchanges=     2  moved=     2  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -100876,316 +172856,568 @@ File balance: exchanges=     2  moved=     2  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    707.6
-   Time prior to 1st pass:    707.6
+   Time after variat. SCF:    116.0
+   Time prior to 1st pass:    116.0
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214733
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.929D+05 #integrals = 8.777D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1145156
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3639084296 -2.76D+02  1.25D-04  3.71D-05   708.4
- d= 0,ls=0.0,diis     2   -156.3639159772 -7.55D-06  1.98D-05  3.99D-07   708.7
- d= 0,ls=0.0,diis     3   -156.3639160309 -5.37D-08  7.86D-06  3.32D-07   709.0
- d= 0,ls=0.0,diis     4   -156.3639160704 -3.95D-08  2.87D-06  1.95D-08   709.3
- d= 0,ls=0.0,diis     5   -156.3639160722 -1.77D-09  1.22D-06  6.41D-09   709.6
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3639160730 -8.60D-10  2.03D-07  7.26D-11   709.9
- d= 0,ls=0.0,diis     7   -156.3639160731 -1.24D-11  5.81D-08  2.79D-12   710.2
+ d= 0,ls=0.0,diis     1   -156.3714005487 -2.76D+02  2.73D-06  1.70D-08   116.1
+ d= 0,ls=0.0,diis     2   -156.3714005514 -2.76D-09  1.24D-06  1.81D-09   116.1
 
 
-         Total DFT energy =     -156.363916073061
-      One electron energy =     -445.983496536784
-           Coulomb energy =      194.266361054699
-    Exchange-Corr. energy =      -24.600345945432
- Nuclear repulsion energy =      119.953565354456
+         Total DFT energy =     -156.371400551445
+      One electron energy =     -445.409730726660
+           Coulomb energy =      193.977845965079
+    Exchange-Corr. energy =      -24.600499411652
+ Nuclear repulsion energy =      119.660983621788
 
- Numeric. integr. density =       31.999985519756
+ Numeric. integr. density =       31.999993122745
 
-     Total iterative time =      2.6s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009938D+01
-              MO Center=  6.0D-02,  1.5D+00,  1.7D-02, r^2= 3.1D-02
+ Vector    1  Occ=2.000000D+00  E=-1.012807D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.4D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985131  10 C  s         
+    10      0.985450   2 C  s                11      0.110126   2 C  s         
+    15     -0.095747   2 C  s                30      0.033341   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.082879D-01
-              MO Center=  5.3D-02,  4.7D-02,  4.0D-02, r^2= 1.8D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011335D+01
+              MO Center= -1.2D+00, -7.9D-01,  1.8D-01, r^2= 1.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.338260   2 C  s                30      0.250686   6 C  s         
-     6      0.224288   1 C  s                45      0.188008  10 C  s         
-    11      0.169075   2 C  s                10     -0.162098   2 C  s         
+     1      0.979629   1 C  s                40     -0.113151  10 C  s         
+     2      0.112099   1 C  s                 6     -0.095161   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.913065D-01
-              MO Center= -4.8D-01, -5.5D-01,  7.2D-02, r^2= 2.7D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011103D+01
+              MO Center=  1.8D-01,  1.1D+00, -6.4D-01, r^2= 1.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.533833   1 C  s                30     -0.357907   6 C  s         
-     1     -0.175099   1 C  s                 2      0.165802   1 C  s         
+    40      0.979509  10 C  s                 1      0.111895   1 C  s         
+    41      0.111613  10 C  s                45     -0.092975  10 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.774425D-01
-              MO Center=  3.6D-01,  3.6D-01, -3.6D-03, r^2= 2.6D+00
+ Vector    4  Occ=2.000000D+00  E=-1.009990D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.2D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.411826  10 C  s                30      0.400525   6 C  s         
-    13     -0.193911   2 C  py               41     -0.168826  10 C  s         
-    40      0.161147  10 C  s         
+    25      0.985128   6 C  s                26      0.106528   6 C  s         
+    30     -0.081336   6 C  s                15      0.025443   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.172039D-01
-              MO Center=  3.6D-02,  4.2D-01,  3.2D-02, r^2= 3.5D+00
+ Vector    5  Occ=2.000000D+00  E=-8.054056D-01
+              MO Center=  1.2D-01, -1.2D-01,  5.5D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.476519   2 C  s                45     -0.285529  10 C  s         
-    43     -0.203444  10 C  py               30     -0.198941   6 C  s         
-     6     -0.187033   1 C  s                27     -0.150049   6 C  px        
+    15      0.333090   2 C  s                45      0.243940  10 C  s         
+     6      0.234089   1 C  s                30      0.195950   6 C  s         
+    11      0.171401   2 C  s                10     -0.162329   2 C  s         
+    26      0.112522   6 C  s                25     -0.101860   6 C  s         
+    40     -0.102286  10 C  s                41      0.101499  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.528405D-01
-              MO Center=  2.2D-02,  4.3D-01,  6.1D-02, r^2= 3.3D+00
+ Vector    6  Occ=2.000000D+00  E=-6.908383D-01
+              MO Center= -5.5D-01, -5.1D-02, -1.3D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.262313  10 C  px               12      0.195911   2 C  px        
-    28      0.184873   6 C  py               46      0.169977  10 C  px        
-    49     -0.164242  11 H  s         
+     6      0.501116   1 C  s                45     -0.417750  10 C  s         
+     1     -0.164036   1 C  s                 2      0.155112   1 C  s         
+    40      0.136419  10 C  s                41     -0.128293  10 C  s         
+    13     -0.100717   2 C  py               23      0.099595   5 H  s         
+    12     -0.097936   2 C  px               19      0.092881   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.439621D-01
-              MO Center= -2.0D-02,  1.1D-01,  8.5D-02, r^2= 3.5D+00
+ Vector    7  Occ=2.000000D+00  E=-6.787780D-01
+              MO Center=  4.9D-01, -1.3D-01,  1.3D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.215736   2 C  py               27      0.209327   6 C  px        
-    43     -0.201216  10 C  py                3     -0.176156   1 C  px        
-    21      0.154995   4 H  s         
+    30      0.415137   6 C  s                45     -0.347418  10 C  s         
+     6     -0.225046   1 C  s                26      0.172489   6 C  s         
+    25     -0.163860   6 C  s                12      0.153187   2 C  px        
+    40      0.113191  10 C  s                41     -0.108363  10 C  s         
+    34      0.096699   7 H  s                13     -0.093686   2 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.350911D-01
-              MO Center=  1.2D-01, -6.4D-01, -7.4D-02, r^2= 2.8D+00
+ Vector    8  Occ=2.000000D+00  E=-5.194194D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.264479   6 C  pz                5      0.209022   1 C  pz        
-    33      0.190073   6 C  pz               38     -0.177871   9 H  s         
-    39     -0.159197   9 H  s                 9      0.152457   1 C  pz        
+    15      0.467687   2 C  s                30     -0.281452   6 C  s         
+    45     -0.192427  10 C  s                 6     -0.187001   1 C  s         
+    27     -0.179146   6 C  px                3      0.144088   1 C  px        
+    43     -0.141585  10 C  py               11      0.138224   2 C  s         
+    10     -0.134383   2 C  s                34     -0.125236   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.863181D-01
-              MO Center= -4.1D-01, -8.4D-01, -1.2D-01, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.517705D-01
+              MO Center=  4.6D-01, -3.0D-01,  2.5D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.305451   1 C  pz                9      0.244305   1 C  pz        
-    29     -0.228515   6 C  pz               19     -0.206606   3 H  s         
-    20     -0.194180   3 H  s                33     -0.183763   6 C  pz        
-    38      0.152057   9 H  s         
+    28      0.227390   6 C  py                3     -0.170890   1 C  px        
+    34     -0.157778   7 H  s                13      0.145132   2 C  py        
+    32      0.144750   6 C  py               12      0.136640   2 C  px        
+    36      0.133164   8 H  s                42      0.127518  10 C  px        
+    35     -0.126210   7 H  s                27      0.117962   6 C  px        
 
- Vector   13  Occ=2.000000D+00  E=-3.719502D-01
-              MO Center= -5.3D-01, -1.0D-02,  1.9D-01, r^2= 3.7D+00
+ Vector   10  Occ=2.000000D+00  E=-4.441838D-01
+              MO Center=  1.7D-01, -1.8D-01,  1.2D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.280373   1 C  py                8      0.221072   1 C  py        
-    42      0.199400  10 C  px               21      0.173907   4 H  s         
-    23     -0.168329   5 H  s                24     -0.165219   5 H  s         
-    22      0.160463   4 H  s                51      0.154553  12 H  s         
-    52      0.152807  12 H  s         
+    27      0.196896   6 C  px                4      0.194411   1 C  py        
+    42     -0.177215  10 C  px               12     -0.175783   2 C  px        
+    23     -0.153596   5 H  s                51     -0.146981  12 H  s         
+     8      0.138968   1 C  py               30      0.131618   6 C  s         
+    43     -0.131969  10 C  py               46     -0.130465  10 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.618262D-01
-              MO Center=  6.7D-01, -2.8D-01,  6.7D-02, r^2= 2.9D+00
+ Vector   11  Occ=2.000000D+00  E=-4.333567D-01
+              MO Center= -4.8D-01,  2.6D-01, -3.5D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.273302   6 C  py               13     -0.237537   2 C  py        
-    32      0.220156   6 C  py               43      0.211286  10 C  py        
-    36      0.184924   8 H  s                37      0.183592   8 H  s         
-    35     -0.160142   7 H  s                34     -0.151954   7 H  s         
+    44      0.223186  10 C  pz                5      0.184426   1 C  pz        
+    48      0.162751  10 C  pz               38     -0.160398   9 H  s         
+    39     -0.144502   9 H  s                 4      0.135870   1 C  py        
+     9      0.134875   1 C  pz               43      0.134071  10 C  py        
+    49      0.129705  11 H  s                21      0.128282   4 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.311472D-01
-              MO Center=  2.7D-02,  2.2D-01,  4.9D-02, r^2= 3.1D+00
+ Vector   12  Occ=2.000000D+00  E=-3.861598D-01
+              MO Center= -7.9D-01,  8.6D-02, -3.6D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.293533   2 C  px                3     -0.230126   1 C  px        
-    27     -0.224205   6 C  px               16      0.205042   2 C  px        
-     7     -0.188782   1 C  px               31     -0.177005   6 C  px        
-    42     -0.170553  10 C  px               50      0.162573  11 H  s         
+     5      0.264838   1 C  pz                9      0.211741   1 C  pz        
+    44     -0.205785  10 C  pz               19     -0.184310   3 H  s         
+    20     -0.169235   3 H  s                48     -0.163996  10 C  pz        
+    38      0.160075   9 H  s                43     -0.153583  10 C  py        
+    21      0.150902   4 H  s                49     -0.142784  11 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.384553D-01
-              MO Center=  2.8D-02,  6.6D-01,  5.2D-02, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.696718D-01
+              MO Center= -2.6D-01, -4.7D-01,  2.4D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.371360  10 C  pz               44      0.344949  10 C  pz        
-    18      0.317542   2 C  pz               14      0.308329   2 C  pz        
+     4      0.210625   1 C  py               23     -0.195414   5 H  s         
+    24     -0.183892   5 H  s                27     -0.178498   6 C  px        
+     8      0.170198   1 C  py               42      0.169931  10 C  px        
+     3     -0.149185   1 C  px                5     -0.144866   1 C  pz        
+    36     -0.139849   8 H  s                37     -0.137014   8 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.287360D-02
-              MO Center= -2.6D-02,  5.6D-01,  5.0D-02, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.626344D-01
+              MO Center=  1.9D-01,  4.4D-01, -2.0D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.621117  10 C  pz               18      0.613978   2 C  pz        
-    20      0.396199   3 H  s                14      0.370960   2 C  pz        
-    39      0.346325   9 H  s                44     -0.329802  10 C  pz        
-     6     -0.154391   1 C  s         
+    42      0.255879  10 C  px               12     -0.230993   2 C  px        
+    46      0.213948  10 C  px                3      0.179063   1 C  px        
+    27      0.168187   6 C  px               51      0.167749  12 H  s         
+    52      0.163353  12 H  s                16     -0.144095   2 C  px        
+    50     -0.144543  11 H  s                 7      0.137531   1 C  px        
 
- Vector   18  Occ=0.000000D+00  E= 1.173901D-01
-              MO Center=  3.6D-02, -4.0D-01,  1.7D-02, r^2= 6.0D+00
+ Vector   15  Occ=2.000000D+00  E=-3.339357D-01
+              MO Center=  2.9D-01, -2.1D-01,  1.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.251957   1 C  s                30      1.168832   6 C  s         
-    24     -0.721610   5 H  s                35     -0.652443   7 H  s         
-    37     -0.634137   8 H  s                22     -0.624814   4 H  s         
-    45      0.614135  10 C  s                39     -0.609820   9 H  s         
-    20     -0.582486   3 H  s                52     -0.571666  12 H  s         
+    13      0.242658   2 C  py               43     -0.215173  10 C  py        
+     3     -0.186029   1 C  px               17      0.167236   2 C  py        
+    47     -0.166025  10 C  py                4     -0.159404   1 C  py        
+    35      0.160042   7 H  s                44      0.156404  10 C  pz        
+    28     -0.150996   6 C  py               37     -0.147506   8 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.586947D-01
-              MO Center=  4.3D-01, -2.4D-01,  9.1D-02, r^2= 5.6D+00
+ Vector   16  Occ=2.000000D+00  E=-2.410788D-01
+              MO Center=  6.0D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.918209   8 H  s                35     -0.714672   7 H  s         
-    52      0.706863  12 H  s                 8     -0.701310   1 C  py        
-    32     -0.700045   6 C  py               24     -0.677524   5 H  s         
-    22      0.663227   4 H  s                39     -0.579646   9 H  s         
-    45     -0.512744  10 C  s                31     -0.483834   6 C  px        
+    33      0.331660   6 C  pz               29      0.305347   6 C  pz        
+    18      0.277861   2 C  pz               14      0.268590   2 C  pz        
+    32      0.180017   6 C  py               28      0.168991   6 C  py        
+    13      0.145039   2 C  py               17      0.142396   2 C  py        
+    39      0.131969   9 H  s                20      0.128317   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.693220D-01
-              MO Center= -4.2D-01,  7.0D-01,  1.2D-01, r^2= 5.1D+00
+ Vector   17  Occ=0.000000D+00  E= 3.652925D-02
+              MO Center=  5.2D-01, -3.5D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.147337  11 H  s                46      0.800764  10 C  px        
-    22      0.754097   4 H  s                52     -0.744171  12 H  s         
-     7      0.682005   1 C  px               24     -0.429074   5 H  s         
-    35      0.429836   7 H  s                31      0.418734   6 C  px        
-     6      0.365421   1 C  s                16      0.366009   2 C  px        
+    33     -0.555162   6 C  pz               18      0.528224   2 C  pz        
+    14      0.324286   2 C  pz               20      0.324670   3 H  s         
+    32     -0.311063   6 C  py               17      0.304148   2 C  py        
+    39      0.299728   9 H  s                29     -0.293089   6 C  pz        
+    22     -0.216669   4 H  s                50     -0.202159  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.806521D-01
-              MO Center= -2.2D-01,  4.7D-02, -2.0D-01, r^2= 5.8D+00
+ Vector   18  Occ=0.000000D+00  E= 1.192507D-01
+              MO Center= -2.2D-01,  5.3D-02, -1.3D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.072248  10 C  s                20      0.862696   3 H  s         
-    52     -0.834288  12 H  s                 6     -0.824055   1 C  s         
-    22      0.732056   4 H  s                35     -0.668095   7 H  s         
-    39      0.631761   9 H  s                 9      0.593090   1 C  pz        
-    33      0.591843   6 C  pz               50     -0.576655  11 H  s         
+     6      1.253332   1 C  s                45      1.219553  10 C  s         
+    52     -0.669814  12 H  s                22     -0.664345   4 H  s         
+    24     -0.656592   5 H  s                30      0.645197   6 C  s         
+    50     -0.638815  11 H  s                20     -0.628312   3 H  s         
+    39     -0.628336   9 H  s                37     -0.543235   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.841110D-01
-              MO Center=  3.4D-02, -8.6D-01, -1.7D-01, r^2= 5.6D+00
+ Vector   19  Occ=0.000000D+00  E= 1.573017D-01
+              MO Center= -8.7D-02,  2.1D-01, -1.3D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -1.671551   6 C  s                 6      1.639116   1 C  s         
-    39      1.105279   9 H  s                24     -0.890824   5 H  s         
-    37      0.712171   8 H  s                20     -0.680194   3 H  s         
-    22     -0.643771   4 H  s                35      0.504194   7 H  s         
-    33      0.399482   6 C  pz               16      0.317068   2 C  px        
+    52      0.862794  12 H  s                46     -0.801585  10 C  px        
+    24      0.750610   5 H  s                50     -0.691083  11 H  s         
+    22     -0.653125   4 H  s                39     -0.637931   9 H  s         
+    37      0.570952   8 H  s                20     -0.515883   3 H  s         
+     8      0.486579   1 C  py                7     -0.437852   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.033471D-01
-              MO Center= -3.4D-01,  8.2D-02,  7.9D-02, r^2= 5.9D+00
+ Vector   20  Occ=0.000000D+00  E= 1.680108D-01
+              MO Center=  5.0D-01, -5.6D-01,  4.3D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.335661  10 C  s                 9     -0.891381   1 C  pz        
-    20     -0.880896   3 H  s                50     -0.850651  11 H  s         
-    24      0.752718   5 H  s                30     -0.743284   6 C  s         
-    52     -0.666661  12 H  s                37      0.579442   8 H  s         
-    22      0.517936   4 H  s                35      0.504121   7 H  s         
+    35      1.042893   7 H  s                37     -0.885256   8 H  s         
+    32      0.680065   6 C  py               24      0.661727   5 H  s         
+     8      0.581311   1 C  py                6      0.463915   1 C  s         
+    45     -0.452331  10 C  s                52     -0.432027  12 H  s         
+    22     -0.424494   4 H  s                50      0.416444  11 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.081944D-01
-              MO Center=  2.5D-01, -9.7D-01, -1.4D-01, r^2= 4.7D+00
+ Vector   21  Occ=0.000000D+00  E= 1.837833D-01
+              MO Center= -6.6D-01,  6.6D-02, -3.1D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.067047   7 H  s                39     -1.030368   9 H  s         
-    33     -1.000721   6 C  pz               20      0.937412   3 H  s         
-     9      0.794030   1 C  pz               24     -0.627815   5 H  s         
-    30     -0.562186   6 C  s                37      0.521276   8 H  s         
-    22     -0.384342   4 H  s                15      0.309291   2 C  s         
+     6      1.744320   1 C  s                45     -1.565774  10 C  s         
+    20     -0.835129   3 H  s                24     -0.838715   5 H  s         
+    39      0.797527   9 H  s                22     -0.751556   4 H  s         
+    50      0.721881  11 H  s                52      0.710605  12 H  s         
+     7     -0.284609   1 C  px               37      0.255457   8 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.334109D-01
-              MO Center=  4.4D-02,  9.0D-02,  2.2D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.901144D-01
+              MO Center=  3.4D-01, -1.9D-01, -1.1D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37     -0.970049   8 H  s                22      0.962753   4 H  s         
-    32      0.947023   6 C  py               50     -0.834038  11 H  s         
-     8     -0.765416   1 C  py               24     -0.764055   5 H  s         
-    35      0.730817   7 H  s                52      0.655938  12 H  s         
-    46     -0.646868  10 C  px               15     -0.616903   2 C  s         
+    30      1.278869   6 C  s                39      0.839512   9 H  s         
+    37     -0.823041   8 H  s                35     -0.763586   7 H  s         
+    45     -0.744847  10 C  s                20      0.606466   3 H  s         
+    22     -0.584398   4 H  s                52      0.542862  12 H  s         
+    50     -0.529800  11 H  s                48      0.513635  10 C  pz        
 
- Vector   26  Occ=0.000000D+00  E= 2.575844D-01
-              MO Center= -1.2D-01, -3.3D-01,  1.1D-02, r^2= 3.7D+00
+ Vector   23  Occ=0.000000D+00  E= 2.003636D-01
+              MO Center= -1.2D-01, -2.6D-01,  2.0D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.830274   2 C  s                 6     -1.148347   1 C  s         
-    31      1.093660   6 C  px               30     -1.026244   6 C  s         
-     7     -0.938363   1 C  px               45     -0.742564  10 C  s         
-    17     -0.683764   2 C  py                8     -0.665093   1 C  py        
-    37     -0.435306   8 H  s                47      0.397412  10 C  py        
+    30      1.283704   6 C  s                22      0.830729   4 H  s         
+    20     -0.809963   3 H  s                35     -0.802094   7 H  s         
+     9     -0.797203   1 C  pz               37     -0.660496   8 H  s         
+    45     -0.643144  10 C  s                50      0.630833  11 H  s         
+    48     -0.517935  10 C  pz               52      0.518076  12 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.445472D-01
-              MO Center=  1.5D-01,  2.3D-01,  1.1D-02, r^2= 4.8D+00
+ Vector   24  Occ=0.000000D+00  E= 2.065417D-01
+              MO Center= -7.4D-01,  4.3D-01, -5.6D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.290687   2 C  px               46     -1.454853  10 C  px        
-    52      1.179577  12 H  s                30     -1.170059   6 C  s         
-     6      1.036989   1 C  s                50     -1.042063  11 H  s         
-    31      0.996203   6 C  px               32     -0.949044   6 C  py        
-     8      0.939463   1 C  py                7      0.857945   1 C  px        
+    39     -1.061371   9 H  s                50      1.062797  11 H  s         
+    20      0.972948   3 H  s                48     -0.830970  10 C  pz        
+    22     -0.820139   4 H  s                 9      0.756555   1 C  pz        
+    47     -0.571319  10 C  py                8      0.345779   1 C  py        
+    52      0.260046  12 H  s                45     -0.246208  10 C  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.194444D-01
-              MO Center=  4.7D-02,  1.2D+00,  3.2D-02, r^2= 3.3D+00
+ Vector   25  Occ=0.000000D+00  E= 2.353152D-01
+              MO Center=  2.3D-01, -1.1D-01,  1.8D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.079462   2 C  py               45     -2.941357  10 C  s         
-    47      2.766692  10 C  py               15      2.279930   2 C  s         
-     7      0.888957   1 C  px               31     -0.815363   6 C  px        
-    37      0.588192   8 H  s                 6      0.559531   1 C  s         
-    22      0.538431   4 H  s                32     -0.388633   6 C  py        
+    52     -1.044771  12 H  s                24      1.034916   5 H  s         
+    46      0.838571  10 C  px               35     -0.771120   7 H  s         
+    37      0.719341   8 H  s                 8      0.672230   1 C  py        
+    22     -0.614669   4 H  s                50      0.559036  11 H  s         
+    45      0.510892  10 C  s                32     -0.475185   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.531324D-01
-              MO Center= -1.0D-01, -4.5D-01,  5.8D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.532549D-01
+              MO Center= -2.5D-01, -2.6D-02, -9.6D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.596102   6 C  px                8      0.583833   1 C  py        
-    27     -0.456367   6 C  px               43      0.385123  10 C  py        
-    21     -0.370858   4 H  s                 7     -0.368014   1 C  px        
-     3      0.358778   1 C  px                4     -0.353343   1 C  py        
-    36     -0.337315   8 H  s                23      0.285636   5 H  s         
+    15      2.866261   2 C  s                 6     -1.127726   1 C  s         
+    45     -1.059586  10 C  s                 7     -0.990392   1 C  px        
+    47      0.948237  10 C  py               30     -0.726552   6 C  s         
+    16     -0.605389   2 C  px                8     -0.533700   1 C  py        
+    48     -0.420085  10 C  pz               18     -0.360902   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.458023D-01
+              MO Center=  2.8D-01, -1.5D-01,  1.0D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.797045   2 C  py               16      1.318789   2 C  px        
+     7      1.287542   1 C  px               32     -1.189324   6 C  py        
+    45     -1.170370  10 C  s                37      1.141222   8 H  s         
+    47      1.133632  10 C  py                6      1.119804   1 C  s         
+    35     -1.089273   7 H  s                18     -0.785148   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.334886D-01
+              MO Center=  1.1D+00, -5.8D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.904797   6 C  s                16     -2.599536   2 C  px        
+    31     -2.422309   6 C  px               15     -2.323214   2 C  s         
+    17      1.243401   2 C  py               32      1.183779   6 C  py        
+    18     -1.167125   2 C  pz               33     -1.009799   6 C  pz        
+     8     -0.856444   1 C  py               46      0.816084  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.500194D-01
+              MO Center= -3.9D-01,  8.3D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.589769  10 C  px                8      0.562123   1 C  py        
+    42      0.457496  10 C  px                4     -0.445970   1 C  py        
+     9     -0.374214   1 C  pz               23      0.368921   5 H  s         
+    51      0.354206  12 H  s                47     -0.320074  10 C  py        
+    27     -0.310975   6 C  px               15     -0.287414   2 C  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.902624D-01
+              MO Center= -3.2D-01, -5.1D-01,  1.5D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.058657   1 C  px                3     -0.691136   1 C  px        
+    32     -0.588725   6 C  py               16      0.585769   2 C  px        
+    46     -0.453145  10 C  px               31     -0.408428   6 C  px        
+    48     -0.363789  10 C  pz                6      0.337980   1 C  s         
+    47      0.308731  10 C  py               27      0.302615   6 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.023520D-01
+              MO Center=  3.8D-01, -5.4D-02,  3.3D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.796212  10 C  py               29     -0.594776   6 C  pz        
+     9      0.568327   1 C  pz               33      0.530048   6 C  pz        
+    43     -0.442403  10 C  py               14     -0.391743   2 C  pz        
+    17      0.361429   2 C  py               16     -0.357960   2 C  px        
+    49     -0.282453  11 H  s                 5     -0.266672   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.156063D-01
+              MO Center=  1.6D-01,  2.1D-01, -3.8D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.713274  10 C  py               16      0.707173   2 C  px        
+    48      0.668893  10 C  pz               15     -0.613549   2 C  s         
+     8      0.607954   1 C  py                7      0.503905   1 C  px        
+    43      0.502213  10 C  py               44     -0.474338  10 C  pz        
+    30     -0.433806   6 C  s                18      0.425476   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.677389D-01
+              MO Center= -3.5D-01,  1.3D-01, -8.7D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.909781  10 C  pz                9     -0.798850   1 C  pz        
+     8     -0.573269   1 C  py               44     -0.564724  10 C  pz        
+    47      0.553909  10 C  py                5      0.480719   1 C  pz        
+    19     -0.346311   3 H  s                38      0.342101   9 H  s         
+     4      0.331570   1 C  py               21      0.307676   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.135522D-01
+              MO Center=  6.5D-01, -2.9D-01,  3.6D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.756161   6 C  pz               29     -0.667400   6 C  pz        
+    32      0.513480   6 C  py               17     -0.484449   2 C  py        
+    28     -0.456164   6 C  py               16      0.424053   2 C  px        
+    48     -0.396164  10 C  pz               30     -0.370988   6 C  s         
+    14      0.336251   2 C  pz                9     -0.286552   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.425288D-01
+              MO Center=  3.0D-01, -1.5D-01,  1.5D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.882752   2 C  py               16      0.710321   2 C  px        
+    47      0.698124  10 C  py               13     -0.644969   2 C  py        
+    48     -0.511247  10 C  pz                8      0.504678   1 C  py        
+    34      0.481709   7 H  s                 7      0.471521   1 C  px        
+    30     -0.382730   6 C  s                51     -0.359654  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.513709D-01
+              MO Center=  9.6D-01, -5.3D-01,  5.0D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.650753   8 H  s                 7      0.643656   1 C  px        
+    12     -0.558890   2 C  px               31      0.540840   6 C  px        
+    30      0.504905   6 C  s                34     -0.464932   7 H  s         
+    27     -0.436034   6 C  px               17      0.429972   2 C  py        
+    16      0.387223   2 C  px               46      0.368148  10 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.872255D-01
+              MO Center= -7.5D-02, -1.7D-01,  1.3D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.528444   2 C  pz               16      1.207308   2 C  px        
+    30     -1.074002   6 C  s                 9     -1.052494   1 C  pz        
+    46     -0.762459  10 C  px               45      0.740566  10 C  s         
+     6      0.644641   1 C  s                14     -0.594135   2 C  pz        
+    48     -0.496295  10 C  pz               20     -0.474593   3 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.345760D-01
+              MO Center= -1.7D-01, -1.6D-02, -8.8D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.195963   2 C  px                8      1.179420   1 C  py        
+    17     -1.060397   2 C  py               48      0.965993  10 C  pz        
+    30     -0.879462   6 C  s                46     -0.866603  10 C  px        
+     9      0.735234   1 C  pz               22     -0.713638   4 H  s         
+    50     -0.709170  11 H  s                47      0.704061  10 C  py        
+
+ Vector   39  Occ=0.000000D+00  E= 9.749628D-01
+              MO Center= -6.1D-01,  8.2D-02, -3.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.943846   2 C  px               30     -0.800935   6 C  s         
+    18      0.633817   2 C  pz               19      0.519349   3 H  s         
+     8      0.500049   1 C  py               38      0.493468   9 H  s         
+    17     -0.484146   2 C  py               20     -0.481607   3 H  s         
+    21      0.479767   4 H  s                49      0.462081  11 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.944191D-01
+              MO Center=  1.7D-01,  3.8D-04, -4.2D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.382587  10 C  px               17     -1.031805   2 C  py        
+    16     -0.875946   2 C  px               52     -0.857750  12 H  s         
+     8      0.814173   1 C  py                9     -0.773575   1 C  pz        
+     6     -0.759461   1 C  s                24      0.736892   5 H  s         
+    37     -0.700796   8 H  s                35      0.683041   7 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042428D+00
+              MO Center= -5.9D-01,  2.8D-02, -3.2D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.799868   3 H  s                18      0.695723   2 C  pz        
+    19     -0.619541   3 H  s                39      0.568860   9 H  s         
+    50     -0.563182  11 H  s                21      0.507120   4 H  s         
+    38     -0.505963   9 H  s                49      0.497268  11 H  s         
+    37     -0.485475   8 H  s                22     -0.477927   4 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.054895D+00
+              MO Center=  6.8D-01, -4.7D-01,  4.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.398283   6 C  py               35      1.247186   7 H  s         
+    37     -1.218481   8 H  s                31      0.861434   6 C  px        
+    46     -0.784531  10 C  px               22      0.736735   4 H  s         
+    28     -0.693425   6 C  py                8     -0.587912   1 C  py        
+    52      0.552589  12 H  s                33     -0.546702   6 C  pz        
+
+ Vector   43  Occ=0.000000D+00  E= 1.081416D+00
+              MO Center= -6.7D-01,  3.4D-01, -7.5D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.105939   9 H  s                20     -0.963053   3 H  s         
+    50     -0.823406  11 H  s                22      0.758426   4 H  s         
+    38     -0.714613   9 H  s                19      0.573503   3 H  s         
+     9     -0.523508   1 C  pz               48      0.515098  10 C  pz        
+    49      0.487576  11 H  s                44     -0.434872  10 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.088883D+00
+              MO Center= -3.3D-01, -2.7D-01,  1.9D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.841538   5 H  s                24     -0.645300   5 H  s         
+    51     -0.622405  12 H  s                32     -0.611583   6 C  py        
+    31     -0.500980   6 C  px               46      0.501009  10 C  px        
+    17     -0.455226   2 C  py               49      0.424267  11 H  s         
+    16     -0.416367   2 C  px               21     -0.400355   4 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.114428D+00
+              MO Center=  3.1D-01, -9.1D-02,  9.9D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.952090   5 H  s                52      0.855243  12 H  s         
+    51     -0.797538  12 H  s                23     -0.683641   5 H  s         
+    35     -0.626252   7 H  s                37     -0.599163   8 H  s         
+    31      0.585027   6 C  px               30      0.480035   6 C  s         
+     6     -0.453139   1 C  s                27     -0.388739   6 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.148360D+00
+              MO Center= -4.4D-01,  4.4D-01, -4.1D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.928950  10 C  py               52     -0.916959  12 H  s         
+    24      0.694185   5 H  s                 8      0.676381   1 C  py        
+    46      0.605320  10 C  px                6     -0.581264   1 C  s         
+    50     -0.576089  11 H  s                49      0.517796  11 H  s         
+    38      0.514062   9 H  s                39     -0.470423   9 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.165369D+00
+              MO Center=  1.3D-01, -2.5D-01,  2.3D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.703071   2 C  px               30     -1.639621   6 C  s         
+    31      1.415575   6 C  px               17     -1.367259   2 C  py        
+    18      1.229152   2 C  pz               45      0.780124  10 C  s         
+    35     -0.737998   7 H  s                 8      0.684891   1 C  py        
+    37     -0.680477   8 H  s                15      0.676129   2 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.427173D+00
+              MO Center=  4.9D-01, -3.3D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.314967   6 C  s                26     -1.256869   6 C  s         
+    11     -0.927058   2 C  s                15      0.890640   2 C  s         
+    16     -0.830828   2 C  px               37     -0.624556   8 H  s         
+    35     -0.597052   7 H  s                45      0.547486  10 C  s         
+     2     -0.544410   1 C  s                41     -0.538009  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.514582D+00
+              MO Center=  6.5D-01, -4.4D-01,  3.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.088143   2 C  py               32     -2.255774   6 C  py        
+    16      2.229863   2 C  px               45     -1.552628  10 C  s         
+    31     -1.414071   6 C  px               18     -1.338521   2 C  pz        
+     6      1.308830   1 C  s                33      1.021952   6 C  pz        
+     7      0.832812   1 C  px               35     -0.809579   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.749268D+00
+              MO Center=  4.5D-01, -2.5D-01,  1.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.675300   6 C  s                 6     -2.113465   1 C  s         
+    16     -1.821924   2 C  px               45     -1.785064  10 C  s         
+    15     -1.715390   2 C  s                26     -1.294954   6 C  s         
+    41      0.969425  10 C  s                 2      0.956766   1 C  s         
+    31     -0.852385   6 C  px               32      0.698402   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.907351D+00
+              MO Center=  9.7D-02, -3.2D-02,  3.3D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.032738   2 C  s                45     -2.869326  10 C  s         
+     6     -2.415585   1 C  s                30     -2.285103   6 C  s         
+    11     -1.642235   2 C  s                41      1.014650  10 C  s         
+     2      0.846393   1 C  s                31      0.607854   6 C  px        
+     7     -0.572172   1 C  px               47      0.518061  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.040062D+00
+              MO Center= -5.7D-01,  1.1D-01, -2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.197940   1 C  s                45     -3.897344  10 C  s         
+    17      2.177354   2 C  py               16      1.630963   2 C  px        
+     2     -1.542110   1 C  s                41      1.451222  10 C  s         
+    18     -0.905979   2 C  pz               32     -0.824890   6 C  py        
+     7      0.776713   1 C  px               47      0.737185  10 C  py        
 
 
  center of mass
  --------------
- x =  -0.01867592 y =   0.05871507 z =   0.09985992
+ x =   0.16298702 y =  -0.23426023 z =   0.10633373
 
  moments of inertia (a.u.)
  ------------------
-         199.247216261444          -8.227829392316          17.258092591981
-          -8.227829392316         211.799401094446           2.618339690226
-          17.258092591981           2.618339690226         384.081756921595
+         211.148744997247         -22.697959922136         -22.416009995149
+         -22.697959922136         249.606128428872          76.164825712878
+         -22.416009995149          76.164825712878         340.859682046740
 
      Multipole analysis of the density
      ---------------------------------
@@ -101194,19 +173426,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.035422      0.312203      0.312203     -0.659828
-     1   0 1 0     -0.202842     -0.326122     -0.326122      0.449401
-     1   0 0 1     -0.129093     -1.350382     -1.350382      2.571672
+     1   1 0 0     -0.157754     -2.124887     -2.124887      4.092020
+     1   0 1 0      0.046773      3.544038      3.544038     -7.041303
+     1   0 0 1     -0.122722     -1.360551     -1.360551      2.598379
 
-     2   2 0 0    -18.876813    -74.435958    -74.435958    129.995102
-     2   1 1 0      0.132903     -2.569084     -2.569084      5.271071
-     2   1 0 1     -0.099914      5.442990      5.442990    -10.985894
-     2   0 2 0    -19.371168    -69.425815    -69.425815    119.480462
-     2   0 1 1     -0.347483      0.844353      0.844353     -2.036188
-     2   0 0 2    -20.851378    -16.789787    -16.789787     12.728196
+     2   2 0 0    -19.098139    -71.354046    -71.354046    123.609953
+     2   1 1 0      0.313828     -6.995088     -6.995088     14.304003
+     2   1 0 1      0.085628     -6.809686     -6.809686     13.704999
+     2   0 2 0    -19.400974    -60.354018    -60.354018    101.307063
+     2   0 1 1     -0.665113     23.932521     23.932521    -48.530156
+     2   0 0 2    -20.481739    -31.171849    -31.171849     41.861960
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -101227,28 +173520,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.447122  -1.279230   0.301969    0.001051  -0.002375  -0.001911
-   2 C      -0.032751   0.270095   0.305521    0.000500  -0.000373   0.004311
-   3 H      -2.776340  -2.112942  -1.586660   -0.002448  -0.003426  -0.002838
-   4 H      -4.061002  -0.087435   0.769320    0.004058   0.001018  -0.001413
-   5 H      -2.328002  -2.876476   1.623336    0.000883  -0.003337  -0.001637
-   6 C       2.303732  -1.281407  -0.135189   -0.000367   0.001582   0.002516
-   7 H       2.380163  -2.990721   1.032680    0.000990   0.000856   0.004413
-   8 H       4.059005  -0.217374   0.110135    0.001418  -0.001110   0.000372
-   9 H       2.036878  -1.704911  -2.140063   -0.013921   0.015700   0.003572
-  10 C       0.111967   2.767408   0.032752    0.002439  -0.001190  -0.003432
-  11 H      -1.545607   3.966007   0.048225    0.000159  -0.003058   0.000154
-  12 H       1.960119   3.612063  -0.315624    0.005239  -0.004288  -0.004107
+   1 C      -2.257616  -1.549800   0.367283    0.000163   0.000832  -0.001016
+   2 C       0.307004  -0.285418   0.265052   -0.000724   0.000904   0.000353
+   3 H      -2.873656  -2.069872  -1.548975   -0.000684  -0.000215  -0.000396
+   4 H      -3.693542  -0.264290   1.131700   -0.000363  -0.000089  -0.001198
+   5 H      -2.202238  -3.261293   1.518221    0.000733   0.001199  -0.001029
+   6 C       2.419064  -1.313439   1.164967   -0.000574   0.000424  -0.002691
+   7 H       2.424980  -3.104762   2.152157   -0.000515   0.002052  -0.000915
+   8 H       4.221991  -0.368353   0.911685   -0.000959   0.000941  -0.002130
+   9 H       0.003852   1.570259  -3.194306    0.003018  -0.008587   0.004291
+  10 C       0.373711   2.134583  -1.235802   -0.000344   0.000226   0.002047
+  11 H      -1.062583   3.484135  -0.589809    0.001108   0.001469   0.002796
+  12 H       2.220241   3.057320  -1.151291   -0.000859   0.000844  -0.000111
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     3
- neb: final energy  -156.36391607306109     
+ neb: final energy  -156.37140055144539     
  neb: running bead                     4
 
                                  NWChem DFT Module
@@ -101258,6 +173551,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -101274,9 +173577,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -101305,7 +173608,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -101317,318 +173620,569 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    710.9
-   Time prior to 1st pass:    710.9
+   Time after variat. SCF:    116.5
+   Time prior to 1st pass:    116.5
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214733
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.940D+05 #integrals = 8.813D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1145156
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3304943890 -2.77D+02  1.09D-04  2.29D-05   711.5
- d= 0,ls=0.0,diis     2   -156.3304984182 -4.03D-06  4.69D-05  2.51D-06   711.8
- d= 0,ls=0.0,diis     3   -156.3304984238 -5.57D-09  2.45D-05  2.56D-06   712.1
- d= 0,ls=0.0,diis     4   -156.3304987438 -3.20D-07  5.63D-06  1.33D-07   712.4
- d= 0,ls=0.0,diis     5   -156.3304987601 -1.63D-08  1.51D-06  6.95D-09   712.7
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3304987611 -9.69D-10  3.05D-07  1.60D-10   713.0
- d= 0,ls=0.0,diis     7   -156.3304987611 -2.25D-11  1.52D-07  1.81D-11   713.3
+ d= 0,ls=0.0,diis     1   -156.3723561149 -2.76D+02  9.10D-06  1.87D-07   116.6
+ d= 0,ls=0.0,diis     2   -156.3723561445 -2.96D-08  1.98D-06  3.58D-09   116.6
 
 
-         Total DFT energy =     -156.330498761085
-      One electron energy =     -446.897795682134
-           Coulomb energy =      194.707245001576
-    Exchange-Corr. energy =      -24.593758761190
- Nuclear repulsion energy =      120.453810680662
+         Total DFT energy =     -156.372356144518
+      One electron energy =     -444.916134068543
+           Coulomb energy =      193.726758955158
+    Exchange-Corr. energy =      -24.594362394848
+ Nuclear repulsion energy =      119.411381363715
 
- Numeric. integr. density =       32.000021855282
+ Numeric. integr. density =       31.999998536304
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009498D+01
-              MO Center=  5.4D-02,  1.5D+00, -1.7D-02, r^2= 2.9D-02
+ Vector    1  Occ=2.000000D+00  E=-1.012944D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.3D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985372  10 C  s         
+    10      0.985516   2 C  s                11      0.110022   2 C  s         
+    15     -0.095135   2 C  s                30      0.033012   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.190052D-01
-              MO Center=  1.1D-01,  4.5D-02,  2.2D-02, r^2= 1.7D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011304D+01
+              MO Center= -1.1D+00, -7.3D-01,  1.6D-01, r^2= 3.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.362002   2 C  s                30      0.258455   6 C  s         
-     6      0.196980   1 C  s                45      0.165566  10 C  s         
-    10     -0.162929   2 C  s                11      0.163247   2 C  s         
+     1      0.964192   1 C  s                40     -0.207581  10 C  s         
+     2      0.110549   1 C  s                 6     -0.094365   1 C  s         
+    45      0.027871  10 C  s                41     -0.025953  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.949606D-01
-              MO Center= -6.3D-01, -5.1D-01,  9.5D-02, r^2= 2.4D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011178D+01
+              MO Center=  1.4D-01,  1.0D+00, -6.2D-01, r^2= 3.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.556098   1 C  s                30     -0.310128   6 C  s         
-     1     -0.181907   1 C  s                 2      0.171988   1 C  s         
+    40      0.963925  10 C  s                 1      0.206403   1 C  s         
+    41      0.109516  10 C  s                45     -0.090312  10 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.743287D-01
-              MO Center=  3.6D-01,  4.6D-01,  1.3D-02, r^2= 2.5D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010104D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.422147  10 C  s                30      0.400965   6 C  s         
-    13     -0.196598   2 C  py               41     -0.170538  10 C  s         
-    40      0.163800  10 C  s         
+    25      0.985101   6 C  s                26      0.106455   6 C  s         
+    30     -0.080957   6 C  s                15      0.025175   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.165964D-01
-              MO Center=  1.8D-01,  3.0D-01,  6.3D-02, r^2= 3.6D+00
+ Vector    5  Occ=2.000000D+00  E=-8.038389D-01
+              MO Center=  1.1D-01, -1.3D-01,  6.0D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.479976   2 C  s                45     -0.284341  10 C  s         
-    30     -0.236550   6 C  s                43     -0.188835  10 C  py        
-     6     -0.184194   1 C  s                27     -0.162040   6 C  px        
+    15      0.333595   2 C  s                45      0.240470  10 C  s         
+     6      0.238879   1 C  s                30      0.196998   6 C  s         
+    11      0.171468   2 C  s                10     -0.162086   2 C  s         
+    26      0.112830   6 C  s                25     -0.102153   6 C  s         
+    40     -0.100885  10 C  s                41      0.100337  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.635672D-01
-              MO Center=  2.6D-01, -1.9D-01,  7.0D-03, r^2= 3.2D+00
+ Vector    6  Occ=2.000000D+00  E=-6.904540D-01
+              MO Center= -5.3D-01, -3.5D-03, -1.6D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.179679  10 C  px               29      0.177610   6 C  pz        
-    28     -0.158179   6 C  py               34      0.156759   7 H  s         
-    12     -0.150231   2 C  px        
+     6      0.492344   1 C  s                45     -0.427505  10 C  s         
+     1     -0.161343   1 C  s                 2      0.152615   1 C  s         
+    40      0.139849  10 C  s                41     -0.131756  10 C  s         
+    13     -0.100999   2 C  py               23      0.097845   5 H  s         
+    12     -0.094941   2 C  px               19      0.091622   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.450815D-01
-              MO Center= -5.4D-03,  2.4D-01,  1.1D-01, r^2= 3.4D+00
+ Vector    7  Occ=2.000000D+00  E=-6.787566D-01
+              MO Center=  4.7D-01, -1.5D-01,  1.4D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.222675  10 C  py               13      0.217544   2 C  py        
-    27      0.186868   6 C  px                3     -0.185039   1 C  px        
-    45     -0.156514  10 C  s                17      0.154540   2 C  py        
+    30      0.415526   6 C  s                45     -0.339718  10 C  s         
+     6     -0.237481   1 C  s                26      0.172432   6 C  s         
+    25     -0.163637   6 C  s                12      0.154222   2 C  px        
+    40      0.110768  10 C  s                41     -0.106142  10 C  s         
+    34      0.095721   7 H  s                36      0.093400   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.339772D-01
-              MO Center= -1.7D-01,  1.6D-03,  1.2D-02, r^2= 3.3D+00
+ Vector    8  Occ=2.000000D+00  E=-5.205233D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.206849  10 C  px               29      0.180326   6 C  pz        
-     5      0.163182   1 C  pz                4     -0.152858   1 C  py        
-    23      0.151364   5 H  s         
+    15      0.464896   2 C  s                30     -0.282776   6 C  s         
+     6     -0.188221   1 C  s                45     -0.186376  10 C  s         
+    27     -0.178993   6 C  px                3      0.141852   1 C  px        
+    43     -0.140065  10 C  py               11      0.138525   2 C  s         
+    10     -0.134411   2 C  s                34     -0.127526   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.930220D-01
-              MO Center= -7.3D-01, -5.9D-01, -1.0D-01, r^2= 2.8D+00
+ Vector    9  Occ=2.000000D+00  E=-4.513750D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.4D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.303756   1 C  pz                9      0.242379   1 C  pz        
-    19     -0.214663   3 H  s                20     -0.202949   3 H  s         
-    29     -0.162202   6 C  pz        
+    28      0.224695   6 C  py                3     -0.174428   1 C  px        
+    34     -0.153590   7 H  s                13      0.151500   2 C  py        
+    32      0.144346   6 C  py               12      0.133862   2 C  px        
+    36      0.134017   8 H  s                42      0.129515  10 C  px        
+    35     -0.123205   7 H  s                27      0.122210   6 C  px        
 
- Vector   13  Occ=2.000000D+00  E=-3.735691D-01
-              MO Center= -3.7D-01,  6.0D-02,  1.9D-01, r^2= 3.8D+00
+ Vector   10  Occ=2.000000D+00  E=-4.441303D-01
+              MO Center=  1.4D-01, -2.0D-01,  1.3D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.266694   1 C  py               42      0.221979  10 C  px        
-     8      0.209775   1 C  py               23     -0.186275   5 H  s         
-    24     -0.182639   5 H  s                51      0.168896  12 H  s         
-    52      0.164767  12 H  s                46      0.161193  10 C  px        
+     4      0.197296   1 C  py               27      0.196212   6 C  px        
+    12     -0.177788   2 C  px               42     -0.176734  10 C  px        
+    23     -0.155588   5 H  s                51     -0.144583  12 H  s         
+     8      0.141411   1 C  py               46     -0.130017  10 C  px        
+    43     -0.127179  10 C  py               30      0.125411   6 C  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.562615D-01
-              MO Center=  5.2D-01, -3.7D-01,  1.2D-01, r^2= 3.0D+00
+ Vector   11  Occ=2.000000D+00  E=-4.310379D-01
+              MO Center= -5.4D-01,  2.0D-01, -3.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.225496   6 C  py                3      0.207831   1 C  px        
-    13     -0.203895   2 C  py               37      0.201422   8 H  s         
-    36      0.191220   8 H  s                32      0.180919   6 C  py        
-    43      0.167277  10 C  py                7      0.156947   1 C  px        
-    27      0.156865   6 C  px               35     -0.157239   7 H  s         
+    44      0.212826  10 C  pz                5      0.201260   1 C  pz        
+    48      0.156761  10 C  pz               38     -0.150060   9 H  s         
+     9      0.147406   1 C  pz               19     -0.137615   3 H  s         
+    39     -0.137087   9 H  s                 4      0.133310   1 C  py        
+    43      0.132529  10 C  py               14      0.131780   2 C  pz        
 
- Vector   15  Occ=2.000000D+00  E=-3.236296D-01
-              MO Center=  1.7D-01,  7.2D-02,  3.5D-02, r^2= 2.9D+00
+ Vector   12  Occ=2.000000D+00  E=-3.847663D-01
+              MO Center= -7.3D-01,  1.8D-01, -4.1D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.275541   2 C  px               16      0.206814   2 C  px        
-    27     -0.195505   6 C  px                3     -0.182169   1 C  px        
-    28      0.177406   6 C  py               50      0.155810  11 H  s         
-     7     -0.154421   1 C  px               29      0.154585   6 C  pz        
-    31     -0.152877   6 C  px        
+     5      0.250932   1 C  pz               44     -0.221749  10 C  pz        
+     9      0.200693   1 C  pz               48     -0.176363  10 C  pz        
+    19     -0.174894   3 H  s                38      0.170367   9 H  s         
+    20     -0.159278   3 H  s                43     -0.156064  10 C  py        
+    39      0.153259   9 H  s                21      0.150986   4 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.275477D-01
-              MO Center=  9.7D-02,  6.7D-01,  7.8D-03, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.692191D-01
+              MO Center= -9.9D-02, -2.5D-01,  1.5D-01, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.374091  10 C  pz               44      0.343129  10 C  pz        
-    18      0.318802   2 C  pz               14      0.289775   2 C  pz        
-    29     -0.158022   6 C  pz               33     -0.155975   6 C  pz        
+    42      0.217814  10 C  px                4      0.207020   1 C  py        
+    23     -0.185039   5 H  s                24     -0.175009   5 H  s         
+    46      0.169565  10 C  px                8      0.164838   1 C  py        
+    51      0.155048  12 H  s                52      0.146159  12 H  s         
+    27     -0.142464   6 C  px                5     -0.135743   1 C  pz        
 
- Vector   17  Occ=0.000000D+00  E= 3.019253D-02
-              MO Center= -7.7D-02,  5.5D-01,  2.8D-02, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.647813D-01
+              MO Center=  4.8D-02,  2.0D-01, -9.8D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.648401   2 C  pz               48     -0.598010  10 C  pz        
-    20      0.446167   3 H  s                14      0.374123   2 C  pz        
-    39      0.366920   9 H  s                44     -0.311216  10 C  pz        
-     6     -0.213468   1 C  s                 9      0.161140   1 C  pz        
-    37     -0.159157   8 H  s         
+    12      0.232821   2 C  px               42     -0.216094  10 C  px        
+     3     -0.193408   1 C  px               27     -0.192790   6 C  px        
+    46     -0.182604  10 C  px                7     -0.148661   1 C  px        
+    16      0.145725   2 C  px               50      0.136028  11 H  s         
+    51     -0.134974  12 H  s                52     -0.129155  12 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.099565D-01
-              MO Center=  2.4D-01, -5.7D-01, -6.9D-02, r^2= 5.3D+00
+ Vector   15  Occ=2.000000D+00  E=-3.339768D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.179998   6 C  s                 6      1.080204   1 C  s         
-    39     -0.795934   9 H  s                24     -0.726342   5 H  s         
-    35     -0.710548   7 H  s                20     -0.507027   3 H  s         
-    45      0.497789  10 C  s                52     -0.493158  12 H  s         
-    37     -0.465594   8 H  s                22     -0.459796   4 H  s         
+    13      0.232084   2 C  py               43     -0.213339  10 C  py        
+     3     -0.196304   1 C  px               47     -0.165783  10 C  py        
+    17      0.159710   2 C  py                4     -0.157299   1 C  py        
+    35      0.155641   7 H  s                37     -0.152778   8 H  s         
+     7     -0.150459   1 C  px               12      0.150775   2 C  px        
 
- Vector   19  Occ=0.000000D+00  E= 1.521897D-01
-              MO Center=  3.6D-01,  3.4D-02,  6.4D-02, r^2= 5.5D+00
+ Vector   16  Occ=2.000000D+00  E=-2.412578D-01
+              MO Center=  6.0D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.918485   4 H  s                37      0.906350   8 H  s         
-    39     -0.682841   9 H  s                52      0.670857  12 H  s         
-     6     -0.629810   1 C  s                32     -0.584474   6 C  py        
-    35     -0.578832   7 H  s                45     -0.562803  10 C  s         
-     8     -0.497487   1 C  py               31     -0.480102   6 C  px        
+    33      0.332867   6 C  pz               29      0.306388   6 C  pz        
+    18      0.273803   2 C  pz               14      0.264805   2 C  pz        
+    32      0.177120   6 C  py               28      0.165561   6 C  py        
+    13      0.152276   2 C  py               17      0.148350   2 C  py        
+    39      0.130462   9 H  s                20      0.128721   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.672323D-01
-              MO Center=  3.8D-02,  4.4D-01,  4.9D-02, r^2= 5.4D+00
+ Vector   17  Occ=0.000000D+00  E= 3.556989D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.088906  11 H  s                35      0.734633   7 H  s         
-    46      0.704932  10 C  px               33     -0.590636   6 C  pz        
-    52     -0.592766  12 H  s                39     -0.589239   9 H  s         
-    22      0.579864   4 H  s                 7      0.562427   1 C  px        
-    37     -0.549225   8 H  s                32      0.380618   6 C  py        
+    33     -0.557181   6 C  pz               18      0.521627   2 C  pz        
+    14      0.321884   2 C  pz               17      0.309831   2 C  py        
+    20      0.305957   3 H  s                32     -0.303540   6 C  py        
+    39      0.302996   9 H  s                29     -0.295462   6 C  pz        
+    22     -0.223222   4 H  s                50     -0.207299  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.721730D-01
-              MO Center= -2.1D-01, -1.6D-01, -9.2D-02, r^2= 5.4D+00
+ Vector   18  Occ=0.000000D+00  E= 1.199587D-01
+              MO Center= -2.1D-01,  5.3D-02, -1.2D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.886127   5 H  s                52      0.889646  12 H  s         
-    39     -0.827804   9 H  s                22     -0.727863   4 H  s         
-    45     -0.696398  10 C  s                30      0.679085   6 C  s         
-    20     -0.606061   3 H  s                 9     -0.543974   1 C  pz        
-     7     -0.537409   1 C  px               33     -0.538278   6 C  pz        
+     6      1.256533   1 C  s                45      1.225784  10 C  s         
+    52     -0.686388  12 H  s                24     -0.664953   5 H  s         
+    22     -0.658971   4 H  s                30      0.648512   6 C  s         
+    50     -0.640705  11 H  s                20     -0.628752   3 H  s         
+    39     -0.615497   9 H  s                37     -0.545860   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.797599D-01
-              MO Center= -5.5D-01, -7.3D-01, -3.5D-02, r^2= 5.6D+00
+ Vector   19  Occ=0.000000D+00  E= 1.583971D-01
+              MO Center= -1.0D-01,  2.4D-01, -1.4D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.870180   1 C  s                30     -1.083663   6 C  s         
-    24     -1.056920   5 H  s                20     -1.014578   3 H  s         
-    39      0.569034   9 H  s                45     -0.542837  10 C  s         
-    37      0.521563   8 H  s                35      0.499595   7 H  s         
-    22     -0.447553   4 H  s                50      0.435854  11 H  s         
+    52     -0.863507  12 H  s                46      0.808727  10 C  px        
+    24     -0.731473   5 H  s                50      0.708109  11 H  s         
+    22      0.671144   4 H  s                39      0.634183   9 H  s         
+    37     -0.584838   8 H  s                20      0.530953   3 H  s         
+     8     -0.487132   1 C  py                7      0.447446   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.015459D-01
-              MO Center=  8.3D-01,  2.8D-01,  1.5D-01, r^2= 5.6D+00
+ Vector   20  Occ=0.000000D+00  E= 1.671670D-01
+              MO Center=  4.6D-01, -5.7D-01,  4.2D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.358936   6 C  s                45     -1.313239  10 C  s         
-    37     -1.057433   8 H  s                50      0.912646  11 H  s         
-    35     -0.860610   7 H  s                52      0.735192  12 H  s         
-    33      0.692597   6 C  pz               39      0.409729   9 H  s         
-    17      0.406732   2 C  py               15     -0.383791   2 C  s         
+    35      1.056168   7 H  s                37     -0.850051   8 H  s         
+    32      0.676986   6 C  py               24      0.618542   5 H  s         
+     8      0.553948   1 C  py                6      0.540901   1 C  s         
+    45     -0.535708  10 C  s                22     -0.449585   4 H  s         
+    50      0.415521  11 H  s                20     -0.402035   3 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.095023D-01
-              MO Center= -9.1D-01, -5.8D-01, -2.0D-01, r^2= 4.5D+00
+ Vector   21  Occ=0.000000D+00  E= 1.837783D-01
+              MO Center= -6.2D-01,  3.3D-02, -2.9D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.287522   3 H  s                 9      1.128974   1 C  pz        
-    22     -0.930826   4 H  s                39     -0.654024   9 H  s         
-    45     -0.623402  10 C  s                24     -0.586978   5 H  s         
-    15      0.526791   2 C  s                35      0.520020   7 H  s         
-    33     -0.496136   6 C  pz               30     -0.392467   6 C  s         
+     6      1.709092   1 C  s                45     -1.555228  10 C  s         
+    24     -0.898545   5 H  s                20     -0.822677   3 H  s         
+    39      0.787325   9 H  s                52      0.728183  12 H  s         
+    50      0.707875  11 H  s                22     -0.691339   4 H  s         
+    37      0.301207   8 H  s                 7     -0.284248   1 C  px        
 
- Vector   25  Occ=0.000000D+00  E= 2.343828D-01
-              MO Center= -7.1D-02,  2.0D-02,  2.3D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.899854D-01
+              MO Center=  5.0D-01, -2.6D-01, -3.2D-02, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50     -0.969624  11 H  s                32      0.959491   6 C  py        
-    35      0.925283   7 H  s                24     -0.878164   5 H  s         
-    22      0.838480   4 H  s                 8     -0.738647   1 C  py        
-    37     -0.724604   8 H  s                46     -0.680359  10 C  px        
-    52      0.591123  12 H  s                30      0.580094   6 C  s         
+    30      1.389299   6 C  s                37     -0.874227   8 H  s         
+    35     -0.834293   7 H  s                45     -0.828640  10 C  s         
+    39      0.800182   9 H  s                52      0.585735  12 H  s         
+    20      0.542827   3 H  s                22     -0.538818   4 H  s         
+    24      0.519719   5 H  s                 6     -0.467068   1 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.574601D-01
-              MO Center= -1.9D-01, -3.5D-01,  6.7D-02, r^2= 3.7D+00
+ Vector   23  Occ=0.000000D+00  E= 2.005542D-01
+              MO Center= -3.7D-01, -3.1D-01,  1.5D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.764576   2 C  s                 6     -1.177271   1 C  s         
-    31      1.107869   6 C  px               30     -0.953747   6 C  s         
-     7     -0.916808   1 C  px                8     -0.728840   1 C  py        
-    17     -0.687143   2 C  py               45     -0.676957  10 C  s         
-    37     -0.511879   8 H  s                47      0.407186  10 C  py        
+    30      1.152889   6 C  s                20     -0.931100   3 H  s         
+    22      0.897622   4 H  s                 9     -0.885839   1 C  pz        
+    35     -0.731017   7 H  s                50      0.618707  11 H  s         
+    37     -0.571042   8 H  s                45     -0.532320  10 C  s         
+    48     -0.504999  10 C  pz               24      0.456208   5 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.375213D-01
-              MO Center=  1.9D-01,  3.0D-01, -6.0D-04, r^2= 4.7D+00
+ Vector   24  Occ=0.000000D+00  E= 2.054207D-01
+              MO Center= -6.7D-01,  5.5D-01, -5.7D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.200666   2 C  px               46     -1.442871  10 C  px        
-    30     -1.216774   6 C  s                52      1.205293  12 H  s         
-    31      1.038254   6 C  px               50     -1.029344  11 H  s         
-     6      0.993961   1 C  s                 8      0.914208   1 C  py        
-    32     -0.876495   6 C  py                7      0.782081   1 C  px        
+    50     -1.112428  11 H  s                39      1.084451   9 H  s         
+    20     -0.881254   3 H  s                48      0.850748  10 C  pz        
+    22      0.799053   4 H  s                 9     -0.679706   1 C  pz        
+    47      0.605364  10 C  py                8     -0.361517   1 C  py        
+    30     -0.295598   6 C  s                35      0.259726   7 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.053449D-01
-              MO Center=  4.7D-02,  1.2D+00,  1.2D-02, r^2= 3.3D+00
+ Vector   25  Occ=0.000000D+00  E= 2.350184D-01
+              MO Center=  2.5D-01, -5.3D-02,  1.3D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.992172   2 C  py               45     -2.944760  10 C  s         
-    47      2.657305  10 C  py               15      2.299692   2 C  s         
-     7      0.857767   1 C  px               31     -0.720080   6 C  px        
-     6      0.578438   1 C  s                37      0.539509   8 H  s         
-    48     -0.506354  10 C  pz               22      0.434692   4 H  s         
+    52     -1.076936  12 H  s                24      1.009549   5 H  s         
+    46      0.857624  10 C  px               37      0.751127   8 H  s         
+    35     -0.714065   7 H  s                 8      0.659131   1 C  py        
+    22     -0.619978   4 H  s                50      0.544686  11 H  s         
+    32     -0.467606   6 C  py                7     -0.448836   1 C  px        
 
- Vector   29  Occ=0.000000D+00  E= 6.507333D-01
-              MO Center= -5.4D-02, -5.7D-01,  4.3D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.508358D-01
+              MO Center= -2.5D-01, -1.6D-02, -9.5D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.701765   6 C  px                8      0.599443   1 C  py        
-    27     -0.446390   6 C  px                7     -0.417455   1 C  px        
-     3      0.413335   1 C  px               21     -0.350280   4 H  s         
-    43      0.344440  10 C  py               36     -0.338881   8 H  s         
-    15      0.325969   2 C  s                 4     -0.315799   1 C  py        
+    15      2.855087   2 C  s                 6     -1.145911   1 C  s         
+    45     -1.033661  10 C  s                 7     -0.972383   1 C  px        
+    47      0.918309  10 C  py               30     -0.707450   6 C  s         
+    16     -0.603645   2 C  px                8     -0.545489   1 C  py        
+    48     -0.474421  10 C  pz               18     -0.352005   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.455092D-01
+              MO Center=  2.7D-01, -1.8D-01,  1.1D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.798608   2 C  py                7      1.295935   1 C  px        
+    16      1.283639   2 C  px               32     -1.161700   6 C  py        
+    37      1.129810   8 H  s                45     -1.125850  10 C  s         
+     6      1.119272   1 C  s                47      1.122270  10 C  py        
+    35     -1.082015   7 H  s                18     -0.792687   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.341046D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.880211   6 C  s                16     -2.597485   2 C  px        
+    31     -2.404731   6 C  px               15     -2.322238   2 C  s         
+    17      1.214368   2 C  py               32      1.197753   6 C  py        
+    18     -1.184576   2 C  pz               33     -1.048008   6 C  pz        
+     8     -0.857908   1 C  py               46      0.813078  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.494402D-01
+              MO Center= -3.7D-01,  7.7D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.598393  10 C  px                8      0.559342   1 C  py        
+    42      0.459374  10 C  px                4     -0.441207   1 C  py        
+     9     -0.377365   1 C  pz               23      0.370821   5 H  s         
+    51      0.353665  12 H  s                27     -0.315448   6 C  px        
+    47     -0.290941  10 C  py                5      0.273233   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.905177D-01
+              MO Center= -2.4D-01, -4.2D-01,  1.2D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.024104   1 C  px                3     -0.665088   1 C  px        
+    32     -0.610184   6 C  py               16      0.511833   2 C  px        
+    46     -0.452381  10 C  px               47      0.424796  10 C  py        
+    31     -0.406087   6 C  px               48     -0.371641  10 C  pz        
+    34     -0.307695   7 H  s                 6      0.306050   1 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.006511D-01
+              MO Center=  3.3D-01, -1.0D-01,  4.5D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.744122  10 C  py               29     -0.582993   6 C  pz        
+     9      0.565746   1 C  pz               33      0.497943   6 C  pz        
+    43     -0.421554  10 C  py               16     -0.411029   2 C  px        
+    14     -0.396440   2 C  pz               17      0.327204   2 C  py        
+    15      0.278551   2 C  s                 7     -0.269707   1 C  px        
+
+ Vector   32  Occ=0.000000D+00  E= 7.131944D-01
+              MO Center=  1.3D-01,  2.0D-01, -3.6D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.728407  10 C  py               16      0.709681   2 C  px        
+    48      0.682269  10 C  pz               15     -0.654062   2 C  s         
+     8      0.607317   1 C  py                7      0.521089   1 C  px        
+    43      0.497572  10 C  py               44     -0.464443  10 C  pz        
+    18      0.441296   2 C  pz               30     -0.432983   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.677138D-01
+              MO Center= -3.8D-01,  1.1D-01, -8.6D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.890613  10 C  pz                9      0.847467   1 C  pz        
+     8      0.561739   1 C  py               44      0.543659  10 C  pz        
+    47     -0.508235  10 C  py                5     -0.499702   1 C  pz        
+    19      0.345034   3 H  s                38     -0.344835   9 H  s         
+     4     -0.337875   1 C  py               21     -0.303911   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.118428D-01
+              MO Center=  6.8D-01, -3.5D-01,  3.9D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.797965   6 C  pz               29     -0.704176   6 C  pz        
+    32      0.496664   6 C  py               28     -0.442496   6 C  py        
+    17     -0.406128   2 C  py               16      0.357295   2 C  px        
+    14      0.347254   2 C  pz               48     -0.329448  10 C  pz        
+    18     -0.298356   2 C  pz                9     -0.274704   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.409884D-01
+              MO Center=  1.8D-01, -1.9D-01,  1.3D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.999172   2 C  py               47      0.762242  10 C  py        
+    13     -0.647560   2 C  py               16      0.609070   2 C  px        
+     7      0.591256   1 C  px               48     -0.512321  10 C  pz        
+     8      0.472696   1 C  py               34      0.460517   7 H  s         
+    18     -0.374393   2 C  pz               23      0.366829   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.510167D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.4D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.661873   8 H  s                31     -0.615684   6 C  px        
+     7     -0.598269   1 C  px               12      0.531662   2 C  px        
+    34      0.511231   7 H  s                30     -0.501452   6 C  s         
+    27      0.456117   6 C  px               46     -0.359534  10 C  px        
+    16     -0.347392   2 C  px               17     -0.320546   2 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.929582D-01
+              MO Center= -6.3D-02, -5.1D-02,  6.5D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.477398   2 C  pz               16      1.353464   2 C  px        
+    30     -1.163932   6 C  s                 9     -1.054422   1 C  pz        
+    46     -0.810306  10 C  px               45      0.717242  10 C  s         
+     6      0.699621   1 C  s                48     -0.657801  10 C  pz        
+    14     -0.551601   2 C  pz               24      0.500967   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.355218D-01
+              MO Center= -1.5D-01, -3.7D-03, -1.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.178273   2 C  px                8      1.142333   1 C  py        
+    17     -1.011189   2 C  py               48      0.952264  10 C  pz        
+    46     -0.888906  10 C  px               30     -0.843911   6 C  s         
+     9      0.758637   1 C  pz               50     -0.711643  11 H  s         
+    22     -0.705974   4 H  s                47      0.703599  10 C  py        
+
+ Vector   39  Occ=0.000000D+00  E= 9.739717D-01
+              MO Center= -5.7D-01,  1.4D-01, -3.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.957694   2 C  px               30     -0.790804   6 C  s         
+    18      0.585954   2 C  pz               19      0.502040   3 H  s         
+    38      0.498245   9 H  s                 8      0.490539   1 C  py        
+    21      0.481470   4 H  s                17     -0.476414   2 C  py        
+    49      0.474505  11 H  s                46     -0.467651  10 C  px        
+
+ Vector   40  Occ=0.000000D+00  E= 9.946310D-01
+              MO Center=  1.5D-01, -8.2D-02, -3.4D-03, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.333398  10 C  px               17     -1.041856   2 C  py        
+     8      0.867123   1 C  py               16     -0.820044   2 C  px        
+    52     -0.812420  12 H  s                 9     -0.766996   1 C  pz        
+    24      0.761631   5 H  s                 6     -0.732630   1 C  s         
+    35      0.705968   7 H  s                37     -0.702508   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042435D+00
+              MO Center= -5.8D-01,  1.2D-01, -3.7D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.756442   3 H  s                18      0.692386   2 C  pz        
+    39      0.622235   9 H  s                50     -0.601041  11 H  s         
+    19     -0.593996   3 H  s                38     -0.552381   9 H  s         
+    49      0.512963  11 H  s                21      0.500418   4 H  s         
+    22     -0.473862   4 H  s                33     -0.429324   6 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053686D+00
+              MO Center=  7.3D-01, -4.9D-01,  4.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.412070   6 C  py               35      1.265852   7 H  s         
+    37     -1.212190   8 H  s                31      0.842691   6 C  px        
+    46     -0.777023  10 C  px               28     -0.703872   6 C  py        
+    22      0.696290   4 H  s                 8     -0.585326   1 C  py        
+    33     -0.553050   6 C  pz               52      0.543556  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.079067D+00
+              MO Center= -8.1D-01,  2.9D-01, -7.1D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.059117   9 H  s                20      1.011054   3 H  s         
+    50      0.851054  11 H  s                22     -0.814167   4 H  s         
+    38      0.674342   9 H  s                19     -0.612342   3 H  s         
+     9      0.562000   1 C  pz               48     -0.524447  10 C  pz        
+    49     -0.496467  11 H  s                21      0.470073   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.088668D+00
+              MO Center= -2.5D-01, -2.5D-01,  1.8D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.837518   5 H  s                51     -0.657677  12 H  s         
+    24     -0.647902   5 H  s                32     -0.626912   6 C  py        
+    31     -0.506729   6 C  px               46      0.478310  10 C  px        
+    17     -0.458499   2 C  py               52      0.426109  12 H  s         
+    16     -0.418930   2 C  px                7     -0.416065   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.112595D+00
+              MO Center=  4.0D-01, -6.9D-02,  1.1D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.914032   5 H  s                52      0.910731  12 H  s         
+    51     -0.808187  12 H  s                23     -0.677839   5 H  s         
+    31      0.657060   6 C  px               37     -0.651942   8 H  s         
+    35     -0.618580   7 H  s                30      0.423241   6 C  s         
+     6     -0.411960   1 C  s                27     -0.412062   6 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.148101D+00
+              MO Center= -6.0D-01,  3.9D-01, -4.0D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.884754  12 H  s                47      0.848706  10 C  py        
+     8      0.759089   1 C  py               24      0.727183   5 H  s         
+    46      0.611120  10 C  px               45      0.558752  10 C  s         
+    50     -0.552015  11 H  s                 6     -0.547246   1 C  s         
+    49      0.509757  11 H  s                21     -0.489242   4 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167180D+00
+              MO Center=  1.7D-01, -2.0D-01,  2.0D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.728756   2 C  px               30     -1.657943   6 C  s         
+    31      1.393262   6 C  px               17     -1.376961   2 C  py        
+    18      1.271045   2 C  pz               35     -0.716364   7 H  s         
+    45      0.718271  10 C  s                15      0.703261   2 C  s         
+    37     -0.695549   8 H  s                32     -0.674719   6 C  py        
+
+ Vector   48  Occ=0.000000D+00  E= 1.425628D+00
+              MO Center=  4.9D-01, -3.2D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.302666   6 C  s                26     -1.253175   6 C  s         
+    11     -0.928254   2 C  s                15      0.898993   2 C  s         
+    16     -0.818263   2 C  px               37     -0.622456   8 H  s         
+    35     -0.594278   7 H  s                 2     -0.540436   1 C  s         
+    41     -0.542477  10 C  s                45      0.540271  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.510227D+00
+              MO Center=  6.4D-01, -4.3D-01,  3.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.083977   2 C  py               32     -2.233329   6 C  py        
+    16      2.210934   2 C  px               45     -1.494223  10 C  s         
+    31     -1.388744   6 C  px               18     -1.329177   2 C  pz        
+     6      1.321782   1 C  s                33      0.996721   6 C  pz        
+     7      0.841036   1 C  px               35     -0.789588   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.745244D+00
+              MO Center=  4.6D-01, -2.5D-01,  1.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.699828   6 C  s                 6     -2.032926   1 C  s         
+    45     -1.817064  10 C  s                16     -1.788580   2 C  px        
+    15     -1.761164   2 C  s                26     -1.302234   6 C  s         
+    41      0.969430  10 C  s                 2      0.934336   1 C  s         
+    31     -0.869916   6 C  px               11      0.707704   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.909119D+00
+              MO Center=  6.4D-02, -5.2D-02,  3.2D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.966061   2 C  s                45     -2.807314  10 C  s         
+     6     -2.534049   1 C  s                30     -2.208977   6 C  s         
+    11     -1.632267   2 C  s                41      0.993335  10 C  s         
+     2      0.895339   1 C  s                 7     -0.587656   1 C  px        
+    31      0.572845   6 C  px               52      0.493174  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.035716D+00
+              MO Center= -5.5D-01,  1.2D-01, -2.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.145341   1 C  s                45     -3.920258  10 C  s         
+    17      2.164276   2 C  py               16      1.616296   2 C  px        
+     2     -1.530997   1 C  s                41      1.458337  10 C  s         
+    18     -0.923402   2 C  pz               32     -0.846072   6 C  py        
+     7      0.762871   1 C  px               47      0.710890  10 C  py        
 
 
  center of mass
  --------------
- x =  -0.02632140 y =   0.08672551 z =   0.12040395
+ x =   0.16241464 y =  -0.23380172 z =   0.10436746
 
  moments of inertia (a.u.)
  ------------------
-         196.878708980569         -11.734231103284          13.969861825401
-         -11.734231103284         209.921716483268           7.482331669219
-          13.969861825401           7.482331669219         380.076546325286
+         213.471265317676         -22.326467158892         -23.012879838995
+         -22.326467158892         250.716260372987          77.635021850650
+         -23.012879838995          77.635021850650         341.641463384693
 
      Multipole analysis of the density
      ---------------------------------
@@ -101637,19 +174191,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.074715      0.477505      0.477505     -1.029724
-     1   0 1 0     -0.204250     -0.888451     -0.888451      1.572653
-     1   0 0 1     -0.106759     -1.664065     -1.664065      3.221372
+     1   1 0 0     -0.155658     -2.113989     -2.113989      4.072321
+     1   0 1 0      0.050559      3.518542      3.518542     -6.986525
+     1   0 0 1     -0.126972     -1.326614     -1.326614      2.526256
 
-     2   2 0 0    -18.981908    -73.689936    -73.689936    128.397964
-     2   1 1 0      0.318134     -3.822036     -3.822036      7.962206
-     2   1 0 1      0.145118      4.403390      4.403390     -8.661662
-     2   0 2 0    -19.683048    -68.681239    -68.681239    117.679430
-     2   0 1 1     -0.631734      2.272062      2.272062     -5.175858
-     2   0 0 2    -20.923010    -16.763174    -16.763174     12.603338
+     2   2 0 0    -19.088975    -71.305777    -71.305777    123.522579
+     2   1 1 0      0.265566     -6.869697     -6.869697     14.004960
+     2   1 0 1      0.115724     -6.991237     -6.991237     14.098199
+     2   0 2 0    -19.366564    -60.700675    -60.700675    102.034786
+     2   0 1 1     -0.747572     24.387974     24.387974    -49.523519
+     2   0 0 2    -20.466746    -31.572790    -31.572790     42.678835
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -101670,28 +174285,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.437365  -1.297286   0.300088    0.002205  -0.004397  -0.005078
-   2 C      -0.047455   0.296612   0.389401    0.005154  -0.007094  -0.010626
-   3 H      -2.876113  -1.960204  -1.638476   -0.004954  -0.004995  -0.004267
-   4 H      -4.003092  -0.140042   0.955553    0.007988   0.002037  -0.001510
-   5 H      -2.259458  -3.007780   1.465396    0.001069  -0.004421  -0.001956
-   6 C       2.309613  -1.224616  -0.067924    0.005243  -0.007329   0.001381
-   7 H       2.347697  -3.048071   0.961318    0.003390  -0.003465   0.021083
-   8 H       4.070969  -0.207436   0.307673    0.003356  -0.001971   0.001369
-   9 H       1.710479  -0.935499  -2.056215   -0.038180   0.045503   0.013308
-  10 C       0.101655   2.775782  -0.033030    0.004532  -0.002491  -0.014839
-  11 H      -1.546041   3.965169   0.048176    0.003116  -0.006658   0.004987
-  12 H       1.967153   3.603571  -0.353264    0.007082  -0.004719  -0.003852
+   1 C      -2.256500  -1.550669   0.369878    0.000091   0.000645  -0.000008
+   2 C       0.309992  -0.291708   0.253307   -0.000791   0.000352   0.000887
+   3 H      -2.859659  -2.050846  -1.552143    0.000903   0.000726   0.000236
+   4 H      -3.690612  -0.263771   1.137113   -0.000700  -0.000177  -0.001016
+   5 H      -2.215062  -3.270086   1.512399    0.000040   0.000580  -0.000605
+   6 C       2.415311  -1.317280   1.183926   -0.000825   0.000233  -0.000192
+   7 H       2.439836  -3.123685   2.153893    0.001406  -0.000153  -0.000793
+   8 H       4.224766  -0.382995   0.937456   -0.000822   0.000180  -0.001618
+   9 H      -0.019832   1.672451  -3.233462    0.001306  -0.003349   0.002095
+  10 C       0.371304   2.140627  -1.251919   -0.000326  -0.000241   0.001222
+  11 H      -1.066328   3.488470  -0.608821    0.000750   0.001006  -0.000150
+  12 H       2.218569   3.058118  -1.151331   -0.001031   0.000198  -0.000058
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     4
- neb: final energy  -156.33049876108538     
+ neb: final energy  -156.37235614451774     
  neb: running bead                     5
 
                                  NWChem DFT Module
@@ -101701,6 +174316,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -101717,9 +174342,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -101748,7 +174373,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -101760,317 +174385,570 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    713.9
-   Time prior to 1st pass:    713.9
+   Time after variat. SCF:    116.9
+   Time prior to 1st pass:    116.9
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214733
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.942D+05 #integrals = 8.815D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1145156
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2330833968 -2.76D+02  1.06D-04  8.61D-06   714.6
- d= 0,ls=0.0,diis     2   -156.2330859639 -2.57D-06  5.62D-05  1.15D-06   714.9
- d= 0,ls=0.0,diis     3   -156.2330857186  2.45D-07  3.14D-05  3.22D-06   715.3
- d= 0,ls=0.0,diis     4   -156.2330861842 -4.66D-07  5.01D-06  9.03D-08   715.6
- d= 0,ls=0.0,diis     5   -156.2330861955 -1.13D-08  2.53D-06  5.01D-09   715.8
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2330861964 -9.27D-10  6.64D-07  8.86D-10   716.1
- d= 0,ls=0.0,diis     7   -156.2330861966 -1.26D-10  2.83D-07  3.20D-11   716.4
+ d= 0,ls=0.0,diis     1   -156.3726530158 -2.76D+02  7.01D-06  1.20D-07   117.0
+ d= 0,ls=0.0,diis     2   -156.3726530413 -2.54D-08  2.54D-06  6.03D-09   117.0
 
 
-         Total DFT energy =     -156.233086196562
-      One electron energy =     -446.108618539212
-           Coulomb energy =      194.206970848428
-    Exchange-Corr. energy =      -24.525106169414
- Nuclear repulsion energy =      120.193667663636
+         Total DFT energy =     -156.372653041258
+      One electron energy =     -444.653955362850
+           Coulomb energy =      193.592843004409
+    Exchange-Corr. energy =      -24.590441974887
+ Nuclear repulsion energy =      119.278901292070
 
- Numeric. integr. density =       31.999986940114
+ Numeric. integr. density =       31.999993450762
 
-     Total iterative time =      2.5s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009126D+01
-              MO Center=  5.3D-02,  1.5D+00, -1.1D-01, r^2= 2.9D-02
+ Vector    1  Occ=2.000000D+00  E=-1.013013D+01
+              MO Center=  1.6D-01, -1.6D-01,  1.2D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985551  10 C  s         
+    10      0.985536   2 C  s                11      0.109966   2 C  s         
+    15     -0.094828   2 C  s                30      0.032878   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.421698D-01
-              MO Center=  1.3D-01,  5.1D-02, -4.2D-02, r^2= 1.5D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011299D+01
+              MO Center= -1.0D+00, -5.7D-01,  8.3D-02, r^2= 7.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.448587   2 C  s                30      0.189616   6 C  s         
-    10     -0.173234   2 C  s                 6      0.167943   1 C  s         
-    11      0.163621   2 C  s         
+     1      0.920772   1 C  s                40     -0.353895  10 C  s         
+     2      0.105922   1 C  s                 6     -0.091269   1 C  s         
+    41     -0.042504  10 C  s                45      0.041271  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.028270D-01
-              MO Center= -8.1D-01, -4.7D-01,  1.1D-01, r^2= 2.2D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011222D+01
+              MO Center=  1.6D-02,  8.8D-01, -5.6D-01, r^2= 7.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.574368   1 C  s                30     -0.203782   6 C  s         
-     1     -0.188664   1 C  s                 2      0.178876   1 C  s         
+    40      0.920324  10 C  s                 1      0.352786   1 C  s         
+    41      0.104160  10 C  s                45     -0.084805  10 C  s         
+     2      0.038149   1 C  s                 6     -0.026731   1 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.664784D-01
-              MO Center=  4.3D-01,  4.2D-01,  5.0D-02, r^2= 2.4D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010173D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.413657  10 C  s                30      0.402594   6 C  s         
-    13     -0.201310   2 C  py               41     -0.162769  10 C  s         
-    40      0.158600  10 C  s         
+    25      0.985082   6 C  s                26      0.106418   6 C  s         
+    30     -0.080806   6 C  s                15      0.025091   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.307292D-01
-              MO Center=  4.9D-01,  9.7D-02,  8.2D-02, r^2= 3.6D+00
+ Vector    5  Occ=2.000000D+00  E=-8.030805D-01
+              MO Center=  1.1D-01, -1.3D-01,  5.9D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.458233   2 C  s                30     -0.330422   6 C  s         
-    45     -0.297667  10 C  s                 6     -0.163541   1 C  s         
-    27     -0.159245   6 C  px        
+    15      0.333500   2 C  s                 6      0.240977   1 C  s         
+    45      0.238942  10 C  s                30      0.197740   6 C  s         
+    11      0.171511   2 C  s                10     -0.161960   2 C  s         
+    26      0.112952   6 C  s                25     -0.102290   6 C  s         
+     1     -0.099772   1 C  s                40     -0.100199  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.757815D-01
-              MO Center= -1.2D-01, -1.4D-01, -1.5D-03, r^2= 3.0D+00
+ Vector    6  Occ=2.000000D+00  E=-6.902255D-01
+              MO Center= -5.1D-01,  2.5D-02, -1.7D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.177667   2 C  px               42      0.172312  10 C  px        
-    15     -0.169838   2 C  s                 3     -0.150163   1 C  px        
+     6      0.486754   1 C  s                45     -0.433884  10 C  s         
+     1     -0.159576   1 C  s                 2      0.150951   1 C  s         
+    40      0.142060  10 C  s                41     -0.133973  10 C  s         
+    13     -0.101703   2 C  py               23      0.096832   5 H  s         
+    12     -0.092421   2 C  px               19      0.090590   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.488408D-01
-              MO Center= -5.0D-02,  1.3D-01,  1.3D-01, r^2= 3.5D+00
+ Vector    7  Occ=2.000000D+00  E=-6.787358D-01
+              MO Center=  4.6D-01, -1.6D-01,  1.4D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.209079   2 C  py               43     -0.203663  10 C  py        
-    27      0.191363   6 C  px               45     -0.188519  10 C  s         
-     4      0.176321   1 C  py               17      0.170223   2 C  py        
-     3     -0.159481   1 C  px        
+    30      0.415857   6 C  s                45     -0.333266  10 C  s         
+     6     -0.246201   1 C  s                26      0.172491   6 C  s         
+    25     -0.163602   6 C  s                12      0.155354   2 C  px        
+    40      0.108736  10 C  s                41     -0.104275  10 C  s         
+    34      0.095244   7 H  s                36      0.093728   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.310657D-01
-              MO Center= -6.1D-01, -2.1D-01,  3.7D-02, r^2= 2.9D+00
+ Vector    8  Occ=2.000000D+00  E=-5.208502D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.278500   1 C  pz                9      0.219604   1 C  pz        
-    42      0.157155  10 C  px               19     -0.153902   3 H  s         
+    15      0.463766   2 C  s                30     -0.283174   6 C  s         
+     6     -0.188782   1 C  s                45     -0.183831  10 C  s         
+    27     -0.178673   6 C  px                3      0.140766   1 C  px        
+    43     -0.139541  10 C  py               11      0.138673   2 C  s         
+    10     -0.134437   2 C  s                34     -0.128210   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.850495D-01
-              MO Center= -5.4D-01, -2.9D-03,  4.9D-02, r^2= 3.2D+00
+ Vector    9  Occ=2.000000D+00  E=-4.512844D-01
+              MO Center=  4.4D-01, -2.8D-01,  2.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.231855  10 C  py               13      0.218620   2 C  py        
-     4     -0.195528   1 C  py               21     -0.173513   4 H  s         
-    22     -0.169481   4 H  s                 8     -0.154541   1 C  py        
-     5     -0.152697   1 C  pz        
+    28      0.221869   6 C  py                3     -0.175395   1 C  px        
+    13      0.154827   2 C  py               34     -0.150667   7 H  s         
+    32      0.143190   6 C  py               36      0.135428   8 H  s         
+    12      0.130078   2 C  px               42      0.129212  10 C  px        
+    27      0.126475   6 C  px               35     -0.121121   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.758878D-01
-              MO Center=  5.4D-02,  1.4D-01,  1.4D-01, r^2= 4.1D+00
+ Vector   10  Occ=2.000000D+00  E=-4.440173D-01
+              MO Center=  1.3D-01, -2.0D-01,  1.3D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.245522  10 C  px                4      0.194957   1 C  py        
-    46      0.179072  10 C  px               28     -0.173138   6 C  py        
-     8      0.155261   1 C  py               51      0.156019  12 H  s         
-    23     -0.152027   5 H  s         
+     4      0.198145   1 C  py               27      0.194099   6 C  px        
+    12     -0.180305   2 C  px               42     -0.178237  10 C  px        
+    23     -0.156166   5 H  s                51     -0.144285  12 H  s         
+     8      0.142096   1 C  py               46     -0.131068  10 C  px        
+    30      0.123735   6 C  s                43     -0.123852  10 C  py        
 
- Vector   14  Occ=2.000000D+00  E=-3.591731D-01
-              MO Center=  2.1D-01, -1.6D-01,  1.2D-01, r^2= 3.4D+00
+ Vector   11  Occ=2.000000D+00  E=-4.300038D-01
+              MO Center= -5.7D-01,  1.7D-01, -3.1D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.218900   1 C  px                7      0.171467   1 C  px        
-    37      0.171136   8 H  s                28      0.163750   6 C  py        
-    13     -0.159716   2 C  py               12     -0.157655   2 C  px        
-    36      0.156306   8 H  s         
+     5      0.208865   1 C  pz               44      0.208392  10 C  pz        
+    48      0.154100  10 C  pz                9      0.153221   1 C  pz        
+    38     -0.143821   9 H  s                19     -0.141645   3 H  s         
+    14      0.133395   2 C  pz                4      0.132487   1 C  py        
+    21      0.132658   4 H  s                39     -0.132369   9 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.376908D-01
-              MO Center=  1.2D-01, -7.5D-02, -3.5D-02, r^2= 2.8D+00
+ Vector   12  Occ=2.000000D+00  E=-3.840243D-01
+              MO Center= -7.1D-01,  2.3D-01, -4.2D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.234897   2 C  px               39     -0.191937   9 H  s         
-    27     -0.178948   6 C  px               14      0.177573   2 C  pz        
-    16      0.176124   2 C  px               28      0.159111   6 C  py        
-    18      0.153819   2 C  pz        
+     5      0.242593   1 C  pz               44     -0.230843  10 C  pz        
+     9      0.194068   1 C  pz               48     -0.183733  10 C  pz        
+    38      0.173729   9 H  s                19     -0.168657   3 H  s         
+    39      0.158216   9 H  s                43     -0.154100  10 C  py        
+    20     -0.152977   3 H  s                21      0.152768   4 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-1.773467D-01
-              MO Center=  5.2D-01,  4.2D-01, -1.5D-01, r^2= 2.6D+00
+ Vector   13  Occ=2.000000D+00  E=-3.692946D-01
+              MO Center=  5.4D-02, -5.0D-02,  5.4D-02, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.426017  10 C  pz               33     -0.385240   6 C  pz        
-    44      0.339677  10 C  pz               29     -0.289337   6 C  pz        
-    18      0.199255   2 C  pz               39      0.175912   9 H  s         
-    30      0.173952   6 C  s         
+    42      0.249148  10 C  px                4      0.196943   1 C  py        
+    46      0.196095  10 C  px               51      0.175022  12 H  s         
+    23     -0.170460   5 H  s                52      0.164811  12 H  s         
+    24     -0.161353   5 H  s                 8      0.154880   1 C  py        
+    28     -0.154440   6 C  py               36     -0.123455   8 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 2.000622D-02
-              MO Center=  3.3D-01,  3.1D-01, -1.1D-01, r^2= 3.0D+00
+ Vector   14  Occ=2.000000D+00  E=-3.654765D-01
+              MO Center= -9.3D-02, -1.8D-02, -1.4D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.540508   2 C  pz               48     -0.538949  10 C  pz        
-    30      0.515727   6 C  s                33     -0.404899   6 C  pz        
-    14      0.306389   2 C  pz               45      0.304472  10 C  s         
-    44     -0.299255  10 C  pz               20      0.235170   3 H  s         
-    29     -0.230635   6 C  pz               35     -0.228373   7 H  s         
+    12      0.230739   2 C  px               27     -0.209678   6 C  px        
+     3     -0.203858   1 C  px               42     -0.178097  10 C  px        
+     7     -0.156919   1 C  px               46     -0.152594  10 C  px        
+    16      0.144861   2 C  px               50      0.122307  11 H  s         
+    22      0.115940   4 H  s                31     -0.115704   6 C  px        
 
- Vector   18  Occ=0.000000D+00  E= 3.846736D-02
-              MO Center=  3.5D-01, -2.1D-01, -7.0D-01, r^2= 2.6D+00
+ Vector   15  Occ=2.000000D+00  E=-3.339264D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.217298   9 H  s                18      0.558098   2 C  pz        
-    30     -0.495570   6 C  s                20      0.482149   3 H  s         
-     6     -0.344581   1 C  s                33      0.335250   6 C  pz        
-    15     -0.316077   2 C  s                14      0.255494   2 C  pz        
-    38      0.217886   9 H  s                35      0.201707   7 H  s         
+    13      0.227592   2 C  py               43     -0.214123  10 C  py        
+     3     -0.200958   1 C  px               47     -0.167077  10 C  py        
+    12      0.156216   2 C  px               17      0.156592   2 C  py        
+     4     -0.155089   1 C  py                7     -0.154121   1 C  px        
+    37     -0.154415   8 H  s                35      0.153612   7 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.283144D-01
-              MO Center= -3.0D-01, -1.2D-01,  2.7D-01, r^2= 6.0D+00
+ Vector   16  Occ=2.000000D+00  E=-2.413923D-01
+              MO Center=  5.9D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.360194   1 C  s                22     -0.847246   4 H  s         
-    24     -0.846209   5 H  s                52     -0.663281  12 H  s         
-    37     -0.652809   8 H  s                45      0.606735  10 C  s         
-    30      0.529918   6 C  s                47      0.502661  10 C  py        
-    50     -0.487689  11 H  s                31      0.472983   6 C  px        
+    33      0.332016   6 C  pz               29      0.305678   6 C  pz        
+    18      0.270870   2 C  pz               14      0.262810   2 C  pz        
+    32      0.177794   6 C  py               28      0.165514   6 C  py        
+    13      0.155911   2 C  py               17      0.152001   2 C  py        
+    39      0.129276   9 H  s                20      0.128368   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.598803D-01
-              MO Center=  1.7D-01, -7.4D-01,  3.4D-01, r^2= 5.1D+00
+ Vector   17  Occ=0.000000D+00  E= 3.516698D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.091604   7 H  s                32      0.820882   6 C  py        
-    37     -0.787055   8 H  s                24      0.781516   5 H  s         
-     8      0.775287   1 C  py               22     -0.712174   4 H  s         
-     6      0.541063   1 C  s                15     -0.384790   2 C  s         
-    33     -0.378047   6 C  pz               52     -0.310363  12 H  s         
+    33     -0.556451   6 C  pz               18      0.519062   2 C  pz        
+    14      0.320307   2 C  pz               17      0.312845   2 C  py        
+    32     -0.302772   6 C  py               39      0.299122   9 H  s         
+    29     -0.296118   6 C  pz               20      0.293097   3 H  s         
+    22     -0.230812   4 H  s                50     -0.216141  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.642440D-01
-              MO Center= -6.8D-01,  2.6D-01,  2.6D-01, r^2= 5.1D+00
+ Vector   18  Occ=0.000000D+00  E= 1.200679D-01
+              MO Center= -2.0D-01,  5.0D-02, -1.2D-01, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.912908   4 H  s                50      0.907149  11 H  s         
-    24     -0.834780   5 H  s                 7      0.805836   1 C  px        
-    52     -0.769218  12 H  s                46      0.714895  10 C  px        
-     8     -0.461265   1 C  py                6      0.446442   1 C  s         
-    16      0.368933   2 C  px               30     -0.362197   6 C  s         
+     6      1.253375   1 C  s                45      1.227620  10 C  s         
+    52     -0.693905  12 H  s                24     -0.669433   5 H  s         
+    22     -0.652346   4 H  s                30      0.653644   6 C  s         
+    50     -0.638283  11 H  s                20     -0.627237   3 H  s         
+    39     -0.610633   9 H  s                37     -0.546586   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.763596D-01
-              MO Center= -2.9D-01, -2.6D-01, -1.5D-01, r^2= 6.3D+00
+ Vector   19  Occ=0.000000D+00  E= 1.585467D-01
+              MO Center= -1.0D-01,  2.5D-01, -1.6D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.673638   1 C  s                20     -1.141526   3 H  s         
-    30     -0.778457   6 C  s                52      0.762617  12 H  s         
-    37      0.716119   8 H  s                45     -0.711967  10 C  s         
-    24     -0.690875   5 H  s                22     -0.533091   4 H  s         
-    35      0.445857   7 H  s                31     -0.390570   6 C  px        
+    52     -0.857892  12 H  s                46      0.815158  10 C  px        
+    24     -0.717809   5 H  s                50      0.712654  11 H  s         
+    22      0.665919   4 H  s                39      0.645879   9 H  s         
+    37     -0.594396   8 H  s                20      0.547728   3 H  s         
+     8     -0.483473   1 C  py               31      0.453606   6 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 1.981695D-01
-              MO Center=  7.6D-01, -4.8D-02,  1.5D-01, r^2= 5.8D+00
+ Vector   20  Occ=0.000000D+00  E= 1.665550D-01
+              MO Center=  4.5D-01, -5.9D-01,  4.1D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.709287   6 C  s                45     -1.049081  10 C  s         
-    37     -1.019246   8 H  s                35     -0.942424   7 H  s         
-    50      0.734950  11 H  s                52      0.677114  12 H  s         
-    15     -0.649010   2 C  s                20     -0.562766   3 H  s         
-     9     -0.482184   1 C  pz               33      0.393649   6 C  pz        
+    35      1.057204   7 H  s                37     -0.838837   8 H  s         
+    32      0.675168   6 C  py               24      0.605600   5 H  s         
+     6      0.567838   1 C  s                45     -0.564251  10 C  s         
+     8      0.544295   1 C  py               22     -0.456125   4 H  s         
+    20     -0.435357   3 H  s                50      0.390260  11 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.058201D-01
-              MO Center= -9.5D-01,  9.9D-02, -1.5D-01, r^2= 5.1D+00
+ Vector   21  Occ=0.000000D+00  E= 1.836823D-01
+              MO Center= -6.0D-01,  3.5D-02, -2.8D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.335022  10 C  s                20     -1.208457   3 H  s         
-     9     -1.097018   1 C  pz               50     -0.832375  11 H  s         
-    22      0.795108   4 H  s                24      0.644124   5 H  s         
-    52     -0.622391  12 H  s                15     -0.546762   2 C  s         
-    18      0.449827   2 C  pz               39      0.416899   9 H  s         
+     6      1.690290   1 C  s                45     -1.557511  10 C  s         
+    24     -0.913378   5 H  s                20     -0.804293   3 H  s         
+    39      0.785065   9 H  s                52      0.740630  12 H  s         
+    50      0.702056  11 H  s                22     -0.683181   4 H  s         
+    37      0.310392   8 H  s                 7     -0.289164   1 C  px        
 
- Vector   25  Occ=0.000000D+00  E= 2.396136D-01
-              MO Center= -3.0D-01,  7.3D-03,  1.7D-01, r^2= 4.4D+00
+ Vector   22  Occ=0.000000D+00  E= 1.905961D-01
+              MO Center=  5.7D-01, -3.2D-01,  3.4D-02, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.430544   2 C  s                 7     -0.972241   1 C  px        
-     6     -0.924141   1 C  s                50      0.906455  11 H  s         
-    30     -0.800860   6 C  s                31      0.726627   6 C  px        
-    45     -0.730223  10 C  s                46      0.671585  10 C  px        
-    24      0.589009   5 H  s                32     -0.527830   6 C  py        
+    30      1.457607   6 C  s                37     -0.891915   8 H  s         
+    35     -0.880833   7 H  s                45     -0.839833  10 C  s         
+    39      0.752112   9 H  s                52      0.608327  12 H  s         
+    24      0.550590   5 H  s                20      0.510394   3 H  s         
+    22     -0.504919   4 H  s                 6     -0.502353   1 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.431377D-01
-              MO Center=  1.9D-01, -9.7D-02,  2.6D-01, r^2= 5.8D+00
+ Vector   23  Occ=0.000000D+00  E= 2.000398D-01
+              MO Center= -4.4D-01, -2.5D-01,  9.0D-02, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.315684   2 C  s                37     -0.994132   8 H  s         
-    35      0.977022   7 H  s                 8     -0.931453   1 C  py        
-    22      0.789209   4 H  s                32      0.781689   6 C  py        
-     6     -0.737800   1 C  s                52      0.684764  12 H  s         
-    50     -0.652270  11 H  s                31      0.612286   6 C  px        
+    30      1.077526   6 C  s                20     -0.946261   3 H  s         
+    22      0.902084   4 H  s                 9     -0.895352   1 C  pz        
+    35     -0.686857   7 H  s                50      0.667512  11 H  s         
+    48     -0.543065  10 C  pz               37     -0.530832   8 H  s         
+    39     -0.498463   9 H  s                45     -0.491202  10 C  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.431070D-01
-              MO Center=  3.1D-01,  1.8D-01,  6.5D-02, r^2= 4.5D+00
+ Vector   24  Occ=0.000000D+00  E= 2.046738D-01
+              MO Center= -7.1D-01,  5.6D-01, -5.6D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.291018   2 C  px               46     -1.345401  10 C  px        
-    30     -1.331917   6 C  s                32     -1.172568   6 C  py        
-    15      1.039637   2 C  s                31      1.036010   6 C  px        
-    52      1.038108  12 H  s                50     -1.001404  11 H  s         
-     6      0.933628   1 C  s                 7      0.841799   1 C  px        
+    50     -1.113176  11 H  s                39      1.072407   9 H  s         
+    20     -0.872928   3 H  s                48      0.845005  10 C  pz        
+    22      0.835099   4 H  s                 9     -0.678515   1 C  pz        
+    47      0.597705  10 C  py                8     -0.392801   1 C  py        
+    30     -0.258447   6 C  s                35      0.218818   7 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 3.955759D-01
-              MO Center=  1.3D-01,  9.5D-01, -3.2D-02, r^2= 3.5D+00
+ Vector   25  Occ=0.000000D+00  E= 2.350188D-01
+              MO Center=  2.6D-01, -4.2D-02,  1.0D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.830753   2 C  py               45     -2.464105  10 C  s         
-    47      2.366798  10 C  py               15      1.617892   2 C  s         
-    31     -1.122174   6 C  px               37      0.727438   8 H  s         
-     7      0.713211   1 C  px               30      0.648725   6 C  s         
-    52     -0.470519  12 H  s                48     -0.461835  10 C  pz        
+    52     -1.091960  12 H  s                24      1.003185   5 H  s         
+    46      0.872803  10 C  px               37      0.768977   8 H  s         
+    35     -0.690336   7 H  s                 8      0.638678   1 C  py        
+    22     -0.603565   4 H  s                50      0.532763  11 H  s         
+     7     -0.470004   1 C  px               32     -0.468648   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.452639D-01
-              MO Center= -1.7D-01, -4.2D-01,  2.5D-02, r^2= 3.5D+00
+ Vector   26  Occ=0.000000D+00  E= 2.495607D-01
+              MO Center= -2.5D-01, -9.4D-03, -1.0D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8     -0.513719   1 C  py                7      0.479142   1 C  px        
-    31     -0.461626   6 C  px               47      0.431444  10 C  py        
-     3     -0.424857   1 C  px               43     -0.410714  10 C  py        
-    27      0.394929   6 C  px               21      0.367418   4 H  s         
-    32     -0.316944   6 C  py                4      0.300137   1 C  py        
+    15      2.846563   2 C  s                 6     -1.150713   1 C  s         
+    45     -1.028331  10 C  s                 7     -0.954376   1 C  px        
+    47      0.907475  10 C  py               30     -0.691359   6 C  s         
+    16     -0.604761   2 C  px                8     -0.561291   1 C  py        
+    48     -0.506690  10 C  pz               18     -0.340416   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.450425D-01
+              MO Center=  2.6D-01, -1.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.796768   2 C  py                7      1.298147   1 C  px        
+    16      1.265789   2 C  px               32     -1.148880   6 C  py        
+     6      1.118332   1 C  s                37      1.122939   8 H  s         
+    47      1.113699  10 C  py               45     -1.105263  10 C  s         
+    35     -1.080005   7 H  s                18     -0.798433   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.346491D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.865590   6 C  s                16     -2.590245   2 C  px        
+    31     -2.395421   6 C  px               15     -2.320870   2 C  s         
+    17      1.197930   2 C  py               18     -1.196775   2 C  pz        
+    32      1.191243   6 C  py               33     -1.075436   6 C  pz        
+     8     -0.855372   1 C  py               46      0.811363  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.492157D-01
+              MO Center= -3.7D-01,  7.6D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.606954  10 C  px                8      0.561786   1 C  py        
+    42      0.462473  10 C  px                4     -0.440631   1 C  py        
+     9     -0.376932   1 C  pz               23      0.370898   5 H  s         
+    51      0.354169  12 H  s                27     -0.315068   6 C  px        
+    47     -0.275442  10 C  py                5      0.273011   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.910132D-01
+              MO Center= -1.9D-01, -3.6D-01,  1.0D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.996505   1 C  px                3     -0.645270   1 C  px        
+    32     -0.613473   6 C  py               47      0.493532  10 C  py        
+    16      0.461918   2 C  px               46     -0.447442  10 C  px        
+    31     -0.405092   6 C  px               48     -0.375814  10 C  pz        
+    43     -0.328976  10 C  py               34     -0.312165   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.004921D-01
+              MO Center=  3.0D-01, -1.6D-01,  6.8D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.675166  10 C  py               29     -0.577538   6 C  pz        
+     9      0.558678   1 C  pz               33      0.482535   6 C  pz        
+    14     -0.408887   2 C  pz               16     -0.403077   2 C  px        
+    43     -0.386197  10 C  py                7     -0.320421   1 C  px        
+    17      0.282198   2 C  py               13     -0.277009   2 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.116403D-01
+              MO Center=  1.1D-01,  2.0D-01, -5.5D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.758528  10 C  py               16     -0.733098   2 C  px        
+    15      0.681514   2 C  s                48     -0.681270  10 C  pz        
+     8     -0.606214   1 C  py                7     -0.544971   1 C  px        
+    43     -0.507398  10 C  py               18     -0.455914   2 C  pz        
+    44      0.456069  10 C  pz               30      0.444914   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.674801D-01
+              MO Center= -3.9D-01,  9.7D-02, -1.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.878894  10 C  pz                9      0.870401   1 C  pz        
+     8      0.552882   1 C  py               44      0.530211  10 C  pz        
+     5     -0.509131   1 C  pz               47     -0.493813  10 C  py        
+    38     -0.343010   9 H  s                19      0.341052   3 H  s         
+     4     -0.336283   1 C  py               21     -0.305052   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.114683D-01
+              MO Center=  7.0D-01, -3.8D-01,  3.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.816063   6 C  pz               29     -0.718013   6 C  pz        
+    32      0.493287   6 C  py               28     -0.437886   6 C  py        
+    17     -0.365652   2 C  py               14      0.362584   2 C  pz        
+    18     -0.354417   2 C  pz               16      0.308083   2 C  px        
+    48     -0.281837  10 C  pz                9     -0.261365   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.403054D-01
+              MO Center=  1.3D-01, -2.0D-01,  1.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.035949   2 C  py               47      0.785799  10 C  py        
+    13     -0.646474   2 C  py                7      0.630874   1 C  px        
+    16      0.568093   2 C  px               48     -0.497152  10 C  pz        
+     8      0.459550   1 C  py               34      0.448472   7 H  s         
+    18     -0.438451   2 C  pz               23      0.379049   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.506275D-01
+              MO Center=  1.1D+00, -6.2D-01,  5.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.667397   8 H  s                31      0.647804   6 C  px        
+     7      0.574026   1 C  px               34     -0.530569   7 H  s         
+    12     -0.520510   2 C  px               30      0.485554   6 C  s         
+    27     -0.462184   6 C  px               46      0.349216  10 C  px        
+    16      0.340589   2 C  px               33      0.301961   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.970905D-01
+              MO Center= -6.9D-02,  3.0D-03,  2.2D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.478846   2 C  px               18      1.402642   2 C  pz        
+    30     -1.251883   6 C  s                 9     -1.022099   1 C  pz        
+    46     -0.884076  10 C  px                6      0.741068   1 C  s         
+    45      0.718964  10 C  s                48     -0.687292  10 C  pz        
+    24      0.536012   5 H  s                52      0.522949  12 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.342790D-01
+              MO Center= -1.4D-01, -5.3D-03, -1.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.092587   1 C  py               16      1.087462   2 C  px        
+    48      0.990837  10 C  pz               17     -0.978938   2 C  py        
+    46     -0.837991  10 C  px                9      0.827405   1 C  pz        
+    30     -0.747734   6 C  s                18     -0.713656   2 C  pz        
+    47      0.714659  10 C  py               50     -0.696433  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.733104D-01
+              MO Center= -5.6D-01,  1.7D-01, -3.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.959297   2 C  px               30     -0.780941   6 C  s         
+    18      0.554847   2 C  pz               38      0.499670   9 H  s         
+    19      0.494546   3 H  s                21      0.482812   4 H  s         
+    49      0.480884  11 H  s                 8      0.477683   1 C  py        
+    46     -0.476534  10 C  px               17     -0.470947   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.942425D-01
+              MO Center=  1.4D-01, -1.2D-01,  1.5D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.313921  10 C  px               17     -1.046605   2 C  py        
+     8      0.896236   1 C  py               16     -0.790589   2 C  px        
+    52     -0.787234  12 H  s                24      0.768983   5 H  s         
+     9     -0.752318   1 C  pz                6     -0.719101   1 C  s         
+    35      0.714958   7 H  s                37     -0.704994   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042434D+00
+              MO Center= -6.2D-01,  1.9D-01, -4.0D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.730111   3 H  s                18      0.691971   2 C  pz        
+    39      0.647966   9 H  s                50     -0.623422  11 H  s         
+    19     -0.583392   3 H  s                38     -0.573632   9 H  s         
+    49      0.527854  11 H  s                21      0.511460   4 H  s         
+    22     -0.505073   4 H  s                33     -0.403662   6 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.052894D+00
+              MO Center=  7.9D-01, -5.1D-01,  4.7D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.432082   6 C  py               35      1.285829   7 H  s         
+    37     -1.230062   8 H  s                31      0.859164   6 C  px        
+    46     -0.774848  10 C  px               28     -0.715149   6 C  py        
+    22      0.641520   4 H  s                 8     -0.585186   1 C  py        
+    33     -0.577123   6 C  pz               52      0.524963  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.078001D+00
+              MO Center= -8.9D-01,  2.8D-01, -6.7D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.025321   3 H  s                39     -1.029141   9 H  s         
+    50      0.874511  11 H  s                22     -0.855272   4 H  s         
+    38      0.647226   9 H  s                19     -0.625736   3 H  s         
+     9      0.579625   1 C  pz               48     -0.537211  10 C  pz        
+    49     -0.510792  11 H  s                21      0.501460   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.088211D+00
+              MO Center= -1.9D-01, -2.3D-01,  1.5D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.831871   5 H  s                51     -0.688415  12 H  s         
+    24     -0.650481   5 H  s                32     -0.616486   6 C  py        
+    31     -0.489544   6 C  px               52      0.477076  12 H  s         
+    17     -0.472672   2 C  py               46      0.457280  10 C  px        
+     7     -0.418193   1 C  px               16     -0.418467   2 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.111358D+00
+              MO Center=  4.1D-01, -8.2D-02,  1.1D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.936562  12 H  s                24      0.906721   5 H  s         
+    51     -0.806463  12 H  s                23     -0.687650   5 H  s         
+    31      0.688089   6 C  px               37     -0.672086   8 H  s         
+    35     -0.609977   7 H  s                27     -0.420983   6 C  px        
+    30      0.391361   6 C  s                 6     -0.384188   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.147616D+00
+              MO Center= -6.6D-01,  3.6D-01, -3.9D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.868177  12 H  s                47      0.803235  10 C  py        
+     8      0.792881   1 C  py               24      0.739365   5 H  s         
+    46      0.624147  10 C  px               45      0.588959  10 C  s         
+     6     -0.536839   1 C  s                50     -0.531733  11 H  s         
+    21     -0.506352   4 H  s                49      0.504495  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167702D+00
+              MO Center=  1.9D-01, -1.8D-01,  1.7D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.737226   2 C  px               30     -1.660539   6 C  s         
+    31      1.381892   6 C  px               17     -1.362318   2 C  py        
+    18      1.292646   2 C  pz               15      0.715284   2 C  s         
+    35     -0.706312   7 H  s                37     -0.702753   8 H  s         
+     6      0.692461   1 C  s                45      0.692202  10 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.424590D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.295917   6 C  s                26     -1.250551   6 C  s         
+    11     -0.929833   2 C  s                15      0.902421   2 C  s         
+    16     -0.813184   2 C  px               37     -0.619107   8 H  s         
+    35     -0.592850   7 H  s                41     -0.544104  10 C  s         
+     2     -0.539024   1 C  s                45      0.533679  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.508936D+00
+              MO Center=  6.3D-01, -4.2D-01,  3.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.079524   2 C  py               32     -2.218404   6 C  py        
+    16      2.196648   2 C  px               45     -1.456765  10 C  s         
+    31     -1.384966   6 C  px                6      1.328285   1 C  s         
+    18     -1.333959   2 C  pz               33      0.989284   6 C  pz        
+     7      0.849544   1 C  px               35     -0.776736   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742871D+00
+              MO Center=  4.6D-01, -2.5D-01,  1.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.711418   6 C  s                 6     -1.990759   1 C  s         
+    45     -1.837908  10 C  s                15     -1.777760   2 C  s         
+    16     -1.765491   2 C  px               26     -1.306305   6 C  s         
+    41      0.968074  10 C  s                 2      0.925324   1 C  s         
+    31     -0.883573   6 C  px               11      0.712941   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.910310D+00
+              MO Center=  5.0D-02, -6.5D-02,  2.6D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.938559   2 C  s                45     -2.773683  10 C  s         
+     6     -2.587420   1 C  s                30     -2.181445   6 C  s         
+    11     -1.626942   2 C  s                41      0.982637  10 C  s         
+     2      0.918924   1 C  s                 7     -0.595755   1 C  px        
+    31      0.562971   6 C  px               52      0.496014  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034150D+00
+              MO Center= -5.5D-01,  1.3D-01, -2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.119013   1 C  s                45     -3.935561  10 C  s         
+    17      2.166298   2 C  py               16      1.607066   2 C  px        
+     2     -1.523816   1 C  s                41      1.462350  10 C  s         
+    18     -0.939312   2 C  pz               32     -0.859042   6 C  py        
+     7      0.758417   1 C  px               47      0.698633  10 C  py        
 
 
  center of mass
  --------------
- x =  -0.00891457 y =   0.06549480 z =   0.09942826
+ x =   0.16056788 y =  -0.23389538 z =   0.09581234
 
  moments of inertia (a.u.)
  ------------------
-         196.712499458418         -10.623652117715           7.162905220929
-         -10.623652117715         212.617044719253          18.520140583411
-           7.162905220929          18.520140583411         382.338985850394
+         214.715429914698         -22.132174948755         -23.268323933845
+         -22.132174948755         251.462323456143          78.529297052837
+         -23.268323933845          78.529297052837         341.853989533002
 
      Multipole analysis of the density
      ---------------------------------
@@ -102079,19 +174957,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.254409      0.283719      0.283719     -0.821848
-     1   0 1 0     -0.230245     -0.783431     -0.783431      1.336616
-     1   0 0 1     -0.039093     -1.403903     -1.403903      2.768712
+     1   1 0 0     -0.156222     -2.079948     -2.079948      4.003674
+     1   0 1 0      0.055036      3.508623      3.508623     -6.962210
+     1   0 0 1     -0.122716     -1.199066     -1.199066      2.275416
 
-     2   2 0 0    -19.295793    -74.235996    -74.235996    129.176199
-     2   1 1 0      0.745106     -3.638376     -3.638376      8.021858
-     2   1 0 1      0.207576      2.336282      2.336282     -4.464988
-     2   0 2 0    -20.401340    -68.733634    -68.733634    117.065928
-     2   0 1 1     -0.690138      5.563854      5.563854    -11.817847
-     2   0 0 2    -21.112607    -16.894158    -16.894158     12.675710
+     2   2 0 0    -19.090081    -71.256948    -71.256948    123.423815
+     2   1 1 0      0.247637     -6.811783     -6.811783     13.871203
+     2   1 0 1      0.139629     -7.052187     -7.052187     14.244003
+     2   0 2 0    -19.362175    -60.829373    -60.829373    102.296572
+     2   0 1 1     -0.788318     24.640115     24.640115    -50.068547
+     2   0 0 2    -20.450546    -31.830226    -31.830226     43.209907
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -102112,28 +175051,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.438046  -1.303903   0.293636    0.001545  -0.003964  -0.003484
-   2 C       0.021096   0.217099   0.266330    0.012643  -0.020217  -0.009029
-   3 H      -2.990041  -1.924576  -1.616202   -0.003509  -0.002389  -0.003042
-   4 H      -3.935997  -0.100310   1.033616    0.004158   0.001096  -0.001389
-   5 H      -2.261098  -3.006160   1.462216   -0.000291  -0.003043  -0.001274
-   6 C       2.371904  -1.281263   0.116151    0.005028  -0.006168   0.024095
-   7 H       2.389064  -3.128400   1.099411    0.003951  -0.005798   0.022596
-   8 H       4.116927  -0.205024   0.301757    0.002759   0.000374  -0.000866
-   9 H       1.124143  -0.182207  -2.037457   -0.043987   0.057122  -0.009809
-  10 C       0.100228   2.758579  -0.208486    0.006416  -0.006258  -0.026027
-  11 H      -1.551005   3.898833   0.062511    0.006175  -0.006372   0.008479
-  12 H       1.955062   3.641392  -0.342924    0.005113  -0.004382  -0.000249
+   1 C      -2.256001  -1.553132   0.368480   -0.000103   0.000449   0.000374
+   2 C       0.311997  -0.297794   0.233261   -0.000813   0.000130   0.001121
+   3 H      -2.875307  -2.032676  -1.552424    0.001406   0.001040   0.000382
+   4 H      -3.677380  -0.265959   1.160152   -0.000736  -0.000034  -0.000865
+   5 H      -2.210358  -3.282119   1.497969   -0.000123   0.000246  -0.000382
+   6 C       2.413896  -1.315740   1.186386   -0.000731   0.000126   0.000987
+   7 H       2.441125  -3.124222   2.158897    0.001981  -0.001319  -0.000546
+   8 H       4.226339  -0.383613   0.947225   -0.000515   0.000102  -0.001354
+   9 H      -0.079329   1.733482  -3.256352    0.000405  -0.000844   0.000877
+  10 C       0.364445   2.142636  -1.271035   -0.000315  -0.000347   0.000581
+  11 H      -1.049762   3.497082  -0.591360    0.000520   0.000647  -0.001265
+  12 H       2.222322   3.039988  -1.191236   -0.000977  -0.000196   0.000090
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     5
- neb: final energy  -156.23308619656166     
+ neb: final energy  -156.37265304125759     
  neb: running bead                     6
 
                                  NWChem DFT Module
@@ -102143,6 +175082,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -102159,9 +175108,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -102190,7 +175139,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -102202,314 +175151,571 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    717.1
-   Time prior to 1st pass:    717.1
+   Time after variat. SCF:    117.3
+   Time prior to 1st pass:    117.3
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214733
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.941D+05 #integrals = 8.821D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1145156
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2307171385 -2.76D+02  1.16D-04  9.77D-06   717.8
- d= 0,ls=0.0,diis     2   -156.2307201162 -2.98D-06  5.70D-05  9.56D-07   718.1
- d= 0,ls=0.0,diis     3   -156.2307198570  2.59D-07  3.15D-05  3.20D-06   718.4
- d= 0,ls=0.0,diis     4   -156.2307203233 -4.66D-07  5.09D-06  8.33D-08   718.7
- d= 0,ls=0.0,diis     5   -156.2307203336 -1.02D-08  2.82D-06  7.09D-09   719.0
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2307203349 -1.29D-09  7.09D-07  9.70D-10   719.2
- d= 0,ls=0.0,diis     7   -156.2307203350 -1.38D-10  3.43D-07  4.11D-11   719.5
+ d= 0,ls=0.0,diis     1   -156.3728467841 -2.76D+02  3.26D-06  2.51D-08   117.3
+ d= 0,ls=0.0,diis     2   -156.3728467878 -3.71D-09  1.99D-06  6.80D-09   117.4
 
 
-         Total DFT energy =     -156.230720334988
-      One electron energy =     -446.060801382660
-           Coulomb energy =      194.180743770941
-    Exchange-Corr. energy =      -24.524714639763
- Nuclear repulsion energy =      120.174051916494
+         Total DFT energy =     -156.372846787833
+      One electron energy =     -444.629138337900
+           Coulomb energy =      193.580069619585
+    Exchange-Corr. energy =      -24.590067416320
+ Nuclear repulsion energy =      119.266289346802
 
- Numeric. integr. density =       31.999978586073
+ Numeric. integr. density =       31.999993578046
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009160D+01
-              MO Center=  1.3D+00, -6.8D-01,  2.1D-01, r^2= 2.9D-02
+ Vector    1  Occ=2.000000D+00  E=-1.013014D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.2D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985556   6 C  s         
+    10      0.985532   2 C  s                11      0.109955   2 C  s         
+    15     -0.094807   2 C  s                30      0.032902   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.428060D-01
-              MO Center=  1.1D-01,  9.2D-02, -5.1D-02, r^2= 1.5D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011294D+01
+              MO Center= -9.5D-01, -4.8D-01,  4.1D-02, r^2= 9.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.451436   2 C  s                45      0.186920  10 C  s         
-    10     -0.173566   2 C  s                 6      0.167623   1 C  s         
-    11      0.163761   2 C  s         
+     1      0.895701   1 C  s                40     -0.413384  10 C  s         
+     2      0.103196   1 C  s                 6     -0.089328   1 C  s         
+    41     -0.049229  10 C  s                45      0.046748  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.031076D-01
-              MO Center= -8.4D-01, -4.1D-01,  9.9D-02, r^2= 2.2D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011227D+01
+              MO Center= -4.9D-02,  7.9D-01, -5.2D-01, r^2= 9.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.574456   1 C  s                45     -0.201602  10 C  s         
-     1     -0.188785   1 C  s                 2      0.179027   1 C  s         
+    40      0.895181  10 C  s                 1      0.412300   1 C  s         
+    41      0.101160  10 C  s                45     -0.081998  10 C  s         
+     2      0.045001   1 C  s                 6     -0.032599   1 C  s         
+    10      0.025669   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.662104D-01
-              MO Center=  5.6D-01,  1.9D-01,  8.7D-02, r^2= 2.4D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010185D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.413160   6 C  s                45     -0.401754  10 C  s         
-    13     -0.175133   2 C  py               26      0.162526   6 C  s         
-    25     -0.158441   6 C  s         
+    25      0.985076   6 C  s                26      0.106413   6 C  s         
+    30     -0.080817   6 C  s                15      0.025101   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.313237D-01
-              MO Center=  3.2D-01,  4.0D-01,  3.7D-02, r^2= 3.6D+00
+ Vector    5  Occ=2.000000D+00  E=-8.030054D-01
+              MO Center=  1.1D-01, -1.3D-01,  5.8D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.457126   2 C  s                45     -0.332044  10 C  s         
-    30     -0.299572   6 C  s                43     -0.184276  10 C  py        
-     6     -0.162333   1 C  s         
+    15      0.333233   2 C  s                 6      0.241058   1 C  s         
+    45      0.238928  10 C  s                30      0.197994   6 C  s         
+    11      0.171576   2 C  s                10     -0.161961   2 C  s         
+    26      0.112982   6 C  s                25     -0.102332   6 C  s         
+     1     -0.099846   1 C  s                40     -0.100092  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.760624D-01
-              MO Center= -2.0D-01, -2.3D-02, -2.0D-02, r^2= 3.0D+00
+ Vector    6  Occ=2.000000D+00  E=-6.902162D-01
+              MO Center= -5.0D-01,  4.0D-02, -1.8D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.188107   1 C  px               15      0.172121   2 C  s         
+     6      0.483525   1 C  s                45     -0.438093  10 C  s         
+     1     -0.158496   1 C  s                 2      0.149907   1 C  s         
+    40      0.143454  10 C  s                41     -0.135331  10 C  s         
+    13     -0.102924   2 C  py               23      0.096356   5 H  s         
+    12     -0.090363   2 C  px               19      0.089796   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.489924D-01
-              MO Center=  5.8D-02, -5.8D-02,  1.6D-01, r^2= 3.6D+00
+ Vector    7  Occ=2.000000D+00  E=-6.787251D-01
+              MO Center=  4.5D-01, -1.8D-01,  1.5D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.220889   1 C  py               27      0.199006   6 C  px        
-    30      0.188394   6 C  s                42     -0.167743  10 C  px        
-     8      0.156397   1 C  py               12     -0.151979   2 C  px        
+    30      0.416139   6 C  s                45     -0.327741  10 C  s         
+     6     -0.252495   1 C  s                26      0.172667   6 C  s         
+    25     -0.163743   6 C  s                12      0.156330   2 C  px        
+    40      0.106973  10 C  s                41     -0.102634  10 C  s         
+    34      0.095210   7 H  s                36      0.093941   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.312877D-01
-              MO Center= -5.3D-01, -3.8D-01,  6.5D-02, r^2= 2.9D+00
+ Vector    8  Occ=2.000000D+00  E=-5.208255D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.257705   1 C  pz                9      0.204239   1 C  pz        
-    28      0.180725   6 C  py               19     -0.154782   3 H  s         
+    15      0.463666   2 C  s                30     -0.283016   6 C  s         
+     6     -0.188621   1 C  s                45     -0.183959  10 C  s         
+    27     -0.178289   6 C  px                3      0.140559   1 C  px        
+    43     -0.139740  10 C  py               11      0.138733   2 C  s         
+    10     -0.134457   2 C  s                34     -0.127990   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.845464D-01
-              MO Center= -2.9D-01, -4.3D-01,  1.2D-01, r^2= 3.2D+00
+ Vector    9  Occ=2.000000D+00  E=-4.513290D-01
+              MO Center=  4.4D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.197018   1 C  pz               28     -0.175638   6 C  py        
-    23      0.174103   5 H  s                27      0.171869   6 C  px        
-    24      0.170470   5 H  s                 9      0.160152   1 C  pz        
-    12     -0.159986   2 C  px               43     -0.157222  10 C  py        
+    28      0.220269   6 C  py                3     -0.175238   1 C  px        
+    13      0.156197   2 C  py               34     -0.149448   7 H  s         
+    32      0.142246   6 C  py               36      0.136749   8 H  s         
+    27      0.129852   6 C  px               12      0.127344   2 C  px        
+    42      0.127231  10 C  px               35     -0.120291   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.760488D-01
-              MO Center=  1.3D-01,  5.4D-02,  1.6D-01, r^2= 4.1D+00
+ Vector   10  Occ=2.000000D+00  E=-4.439648D-01
+              MO Center=  1.4D-01, -2.0D-01,  1.2D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.225375  10 C  px               28     -0.203274   6 C  py        
-     4      0.194033   1 C  py               46      0.168646  10 C  px        
-     8      0.154122   1 C  py               36     -0.153034   8 H  s         
-    32     -0.152073   6 C  py        
+     4      0.198165   1 C  py               27      0.191995   6 C  px        
+    12     -0.182597   2 C  px               42     -0.180674  10 C  px        
+    23     -0.155645   5 H  s                51     -0.145168  12 H  s         
+     8      0.142015   1 C  py               46     -0.132838  10 C  px        
+    30      0.124232   6 C  s                43     -0.121861  10 C  py        
 
- Vector   14  Occ=2.000000D+00  E=-3.596365D-01
-              MO Center= -4.2D-02,  2.7D-01,  5.1D-02, r^2= 3.4D+00
+ Vector   11  Occ=2.000000D+00  E=-4.299655D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.1D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.229141   2 C  px                3      0.222487   1 C  px        
-    42      0.204335  10 C  px                7      0.177280   1 C  px        
-    27      0.174153   6 C  px               52      0.165565  12 H  s         
-    46      0.161855  10 C  px               51      0.151379  12 H  s         
+     5      0.210177   1 C  pz               44      0.209127  10 C  pz        
+     9      0.154324   1 C  pz               48      0.154605  10 C  pz        
+    38     -0.142110   9 H  s                19     -0.140991   3 H  s         
+    14      0.133868   2 C  pz               21      0.133711   4 H  s         
+     4      0.131287   1 C  py               20     -0.130627   3 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.388151D-01
-              MO Center= -7.5D-03,  1.4D-01, -6.9D-02, r^2= 2.8D+00
+ Vector   12  Occ=2.000000D+00  E=-3.840159D-01
+              MO Center= -7.2D-01,  2.4D-01, -4.1D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.256610   2 C  py               43     -0.201249  10 C  py        
-    17      0.192455   2 C  py               39     -0.191860   9 H  s         
-    44      0.172793  10 C  pz               29      0.150362   6 C  pz        
+     5      0.240980   1 C  pz               44     -0.232842  10 C  pz        
+     9      0.192777   1 C  pz               48     -0.185585  10 C  pz        
+    38      0.171787   9 H  s                19     -0.166833   3 H  s         
+    39      0.156492   9 H  s                21      0.154899   4 H  s         
+    20     -0.151303   3 H  s                43     -0.151153  10 C  py        
 
- Vector   16  Occ=2.000000D+00  E=-1.753136D-01
-              MO Center=  6.4D-01,  2.3D-01, -1.2D-01, r^2= 2.6D+00
+ Vector   13  Occ=2.000000D+00  E=-3.692876D-01
+              MO Center=  6.5D-02, -5.2D-02,  4.3D-02, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.418320   6 C  pz               48     -0.397010  10 C  pz        
-    29      0.326314   6 C  pz               44     -0.308896  10 C  pz        
-    18      0.214252   2 C  pz               45      0.172616  10 C  s         
-    39      0.170943   9 H  s                14      0.156082   2 C  pz        
+    42      0.249674  10 C  px                4      0.195677   1 C  py        
+    46      0.196602  10 C  px               51      0.176182  12 H  s         
+    23     -0.170267   5 H  s                52      0.165932  12 H  s         
+    24     -0.161103   5 H  s                28     -0.155422   6 C  py        
+     8      0.153919   1 C  py                5     -0.124015   1 C  pz        
 
- Vector   17  Occ=0.000000D+00  E= 1.813042D-02
-              MO Center=  4.5D-01,  1.8D-01, -1.3D-01, r^2= 3.0D+00
+ Vector   14  Occ=2.000000D+00  E=-3.654042D-01
+              MO Center= -9.7D-02, -3.3D-02, -1.7D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.541277  10 C  s                33     -0.521281   6 C  pz        
-    18      0.484385   2 C  pz               48     -0.433440  10 C  pz        
-    30      0.314087   6 C  s                39     -0.306497   9 H  s         
-    29     -0.293897   6 C  pz               14      0.280727   2 C  pz        
-    44     -0.246354  10 C  pz               50     -0.233438  11 H  s         
+    12      0.229976   2 C  px               27     -0.209458   6 C  px        
+     3     -0.204278   1 C  px               42     -0.176524  10 C  px        
+     7     -0.157365   1 C  px               46     -0.151387  10 C  px        
+    16      0.144542   2 C  px               50      0.119173  11 H  s         
+    31     -0.115526   6 C  px               22      0.114786   4 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 3.783017D-02
-              MO Center=  8.8D-02,  1.8D-01, -7.3D-01, r^2= 2.6D+00
+ Vector   15  Occ=2.000000D+00  E=-3.340065D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.201297   9 H  s                18      0.614032   2 C  pz        
-    20      0.500431   3 H  s                45     -0.433234  10 C  s         
-     6     -0.338362   1 C  s                15     -0.329646   2 C  s         
-    48      0.284191  10 C  pz               14      0.282183   2 C  pz        
-    38      0.209936   9 H  s                 9      0.189984   1 C  pz        
+    13      0.227301   2 C  py               43     -0.215895  10 C  py        
+     3     -0.202145   1 C  px               47     -0.168586  10 C  py        
+    12      0.156860   2 C  px               17      0.156446   2 C  py        
+     7     -0.155020   1 C  px                4     -0.153708   1 C  py        
+    37     -0.154352   8 H  s                35      0.153442   7 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.280748D-01
-              MO Center= -3.2D-01, -1.2D-01,  2.8D-01, r^2= 6.0D+00
+ Vector   16  Occ=2.000000D+00  E=-2.414823D-01
+              MO Center=  5.9D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.361140   1 C  s                22     -0.847789   4 H  s         
-    24     -0.851337   5 H  s                37     -0.659079   8 H  s         
-    52     -0.648405  12 H  s                30      0.603929   6 C  s         
-    45      0.538960  10 C  s                47      0.535210  10 C  py        
-    35     -0.487559   7 H  s                50     -0.483160  11 H  s         
+    33      0.330184   6 C  pz               29      0.304142   6 C  pz        
+    18      0.269478   2 C  pz               14      0.262659   2 C  pz        
+    32      0.180024   6 C  py               28      0.167217   6 C  py        
+    13      0.156147   2 C  py               17      0.153102   2 C  py        
+    39      0.128476   9 H  s                20      0.127801   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.602474D-01
-              MO Center= -6.1D-01,  5.7D-01,  1.5D-01, r^2= 5.1D+00
+ Vector   17  Occ=0.000000D+00  E= 3.528104D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.077899  11 H  s                46      0.854417  10 C  px        
-    22      0.799903   4 H  s                52     -0.788039  12 H  s         
-    24     -0.731133   5 H  s                 7      0.693989   1 C  px        
-     6      0.542897   1 C  s                 8     -0.467863   1 C  py        
-    15     -0.393384   2 C  s                37     -0.300839   8 H  s         
+    33     -0.554431   6 C  pz               18      0.520048   2 C  pz        
+    14      0.319923   2 C  pz               17      0.312672   2 C  py        
+    32     -0.306078   6 C  py               29     -0.295644   6 C  pz        
+    39      0.291842   9 H  s                20      0.286329   3 H  s         
+    22     -0.237478   4 H  s                50     -0.225410  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.641092D-01
-              MO Center= -1.8D-01, -6.1D-01,  3.9D-01, r^2= 5.1D+00
+ Vector   18  Occ=0.000000D+00  E= 1.200283D-01
+              MO Center= -2.0D-01,  4.4D-02, -1.2D-01, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.918774   7 H  s                 8      0.901984   1 C  py        
-    24      0.890820   5 H  s                22     -0.836793   4 H  s         
-    37     -0.758611   8 H  s                32      0.680577   6 C  py        
-     6      0.491680   1 C  s                45     -0.358960  10 C  s         
-    15     -0.351869   2 C  s                50      0.327417  11 H  s         
+     6      1.250273   1 C  s                45      1.228420  10 C  s         
+    52     -0.694973  12 H  s                24     -0.672507   5 H  s         
+    30      0.657071   6 C  s                22     -0.646989   4 H  s         
+    50     -0.634468  11 H  s                20     -0.627019   3 H  s         
+    39     -0.612288   9 H  s                37     -0.544912   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.763623D-01
-              MO Center= -3.4D-01, -1.5D-01, -1.6D-01, r^2= 6.3D+00
+ Vector   19  Occ=0.000000D+00  E= 1.583434D-01
+              MO Center= -1.2D-01,  2.3D-01, -1.7D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.670522   1 C  s                20     -1.142541   3 H  s         
-    37      0.779249   8 H  s                45     -0.763842  10 C  s         
-    30     -0.721064   6 C  s                52      0.715028  12 H  s         
-    22     -0.671227   4 H  s                24     -0.549207   5 H  s         
-    31     -0.440247   6 C  px               50      0.436053  11 H  s         
+    52     -0.848922  12 H  s                46      0.815447  10 C  px        
+    24     -0.721707   5 H  s                50      0.705787  11 H  s         
+    22      0.657815   4 H  s                39      0.656032   9 H  s         
+    37     -0.583883   8 H  s                20      0.566656   3 H  s         
+     8     -0.487504   1 C  py               31      0.450306   6 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 1.986241D-01
-              MO Center=  3.7D-01,  7.4D-01,  4.9D-02, r^2= 5.8D+00
+ Vector   20  Occ=0.000000D+00  E= 1.664174D-01
+              MO Center=  4.7D-01, -5.8D-01,  4.0D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.724654  10 C  s                30     -1.075227   6 C  s         
-    52     -1.025179  12 H  s                50     -0.954197  11 H  s         
-    35      0.742814   7 H  s                37      0.694136   8 H  s         
-    15     -0.619094   2 C  s                20     -0.530280   3 H  s         
-     9     -0.485451   1 C  pz               17     -0.414725   2 C  py        
+    35      1.047032   7 H  s                37     -0.853561   8 H  s         
+    32      0.672871   6 C  py               24      0.600600   5 H  s         
+     6      0.563559   1 C  s                45     -0.561823  10 C  s         
+     8      0.542129   1 C  py               22     -0.447012   4 H  s         
+    20     -0.433586   3 H  s                50      0.376139  11 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.055887D-01
-              MO Center= -4.4D-01, -8.7D-01, -1.7D-02, r^2= 5.0D+00
+ Vector   21  Occ=0.000000D+00  E= 1.836471D-01
+              MO Center= -6.0D-01,  5.9D-02, -2.8D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.316521   6 C  s                20     -1.221793   3 H  s         
-     9     -1.120190   1 C  pz               35     -0.818985   7 H  s         
-    24      0.804193   5 H  s                22      0.641985   4 H  s         
-    37     -0.603895   8 H  s                15     -0.574626   2 C  s         
-    39      0.431016   9 H  s                18      0.418756   2 C  pz        
+     6      1.685864   1 C  s                45     -1.570256  10 C  s         
+    24     -0.901499   5 H  s                20     -0.790137   3 H  s         
+    39      0.782223   9 H  s                52      0.750946  12 H  s         
+    50      0.709239  11 H  s                22     -0.702498   4 H  s         
+    37      0.298782   8 H  s                 7     -0.295170   1 C  px        
 
- Vector   25  Occ=0.000000D+00  E= 2.391201D-01
-              MO Center= -2.1D-01, -2.1D-01,  2.0D-01, r^2= 4.3D+00
+ Vector   22  Occ=0.000000D+00  E= 1.915865D-01
+              MO Center=  6.3D-01, -3.7D-01,  9.4D-02, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.489145   2 C  s                 6     -0.959613   1 C  s         
-    35      0.872363   7 H  s                47      0.853688  10 C  py        
-     8     -0.802302   1 C  py               45     -0.802551  10 C  s         
-    30     -0.740752   6 C  s                 7     -0.638987   1 C  px        
-    31      0.600055   6 C  px               22      0.559738   4 H  s         
+    30      1.512624   6 C  s                35     -0.915790   7 H  s         
+    37     -0.907274   8 H  s                45     -0.828833  10 C  s         
+    39      0.701521   9 H  s                52      0.623307  12 H  s         
+    24      0.577479   5 H  s                 6     -0.543461   1 C  s         
+    20      0.494025   3 H  s                22     -0.471512   4 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.436882D-01
-              MO Center=  1.1D-02,  3.1D-01,  2.0D-01, r^2= 5.9D+00
+ Vector   23  Occ=0.000000D+00  E= 1.993797D-01
+              MO Center= -4.4D-01, -1.3D-01,  3.5D-02, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.197513   2 C  s                46      1.023821  10 C  px        
-    50      1.006603  11 H  s                52     -1.005041  12 H  s         
-     7     -0.859372   1 C  px               24      0.781474   5 H  s         
-    37      0.707574   8 H  s                35     -0.692396   7 H  s         
-     6     -0.674583   1 C  s                32     -0.651401   6 C  py        
+    30      1.023306   6 C  s                20     -0.913559   3 H  s         
+    22      0.886887   4 H  s                 9     -0.870529   1 C  pz        
+    50      0.740323  11 H  s                35     -0.649061   7 H  s         
+    48     -0.606654  10 C  pz               39     -0.580291   9 H  s         
+    37     -0.513394   8 H  s                45     -0.473689  10 C  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.435164D-01
-              MO Center=  3.0D-01,  2.2D-01,  6.3D-02, r^2= 4.5D+00
+ Vector   24  Occ=0.000000D+00  E= 2.045080D-01
+              MO Center= -7.8D-01,  5.1D-01, -5.4D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.724844   2 C  py               16      1.509650   2 C  px        
-    47      1.468859  10 C  py               32     -1.423428   6 C  py        
-    45     -1.333690  10 C  s                 7      1.134128   1 C  px        
-    15      1.074558   2 C  s                37      1.024158   8 H  s         
-    35     -0.996001   7 H  s                 6      0.929863   1 C  s         
+    50     -1.083389  11 H  s                39      1.053363   9 H  s         
+    20     -0.913030   3 H  s                22      0.882774   4 H  s         
+    48      0.831457  10 C  pz                9     -0.717006   1 C  pz        
+    47      0.569807  10 C  py                8     -0.417789   1 C  py        
+    44      0.213538  10 C  pz               46     -0.201655  10 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 3.951518D-01
-              MO Center=  8.5D-01, -3.2D-01,  1.6D-01, r^2= 3.5D+00
+ Vector   25  Occ=0.000000D+00  E= 2.351727D-01
+              MO Center=  2.6D-01, -6.4D-02,  1.0D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.422631   6 C  s                16      2.258545   2 C  px        
-    31      2.193160   6 C  px               17     -1.733009   2 C  py        
-    15      1.556184   2 C  s                32     -0.991544   6 C  py        
-    47     -0.838369  10 C  py                8      0.826904   1 C  py        
-    46     -0.796601  10 C  px               52      0.737288  12 H  s         
+    52     -1.091008  12 H  s                24      1.010711   5 H  s         
+    46      0.878198  10 C  px               37      0.770339   8 H  s         
+    35     -0.693981   7 H  s                 8      0.625180   1 C  py        
+    22     -0.580554   4 H  s                50      0.524574  11 H  s         
+     7     -0.485657   1 C  px               32     -0.472899   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.451871D-01
-              MO Center= -4.5D-01,  7.5D-02, -4.9D-02, r^2= 3.5D+00
+ Vector   26  Occ=0.000000D+00  E= 2.493734D-01
+              MO Center= -2.5D-01, -4.8D-03, -1.0D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.621590   1 C  py               46     -0.519063  10 C  px        
-     4     -0.482307   1 C  py               31      0.408212   6 C  px        
-    42      0.399593  10 C  px               27     -0.374952   6 C  px        
-    23      0.370295   5 H  s                 9     -0.343646   1 C  pz        
-    39      0.290607   9 H  s                49     -0.268013  11 H  s         
+    15      2.846937   2 C  s                 6     -1.145970   1 C  s         
+    45     -1.037434  10 C  s                 7     -0.943695   1 C  px        
+    47      0.913101  10 C  py               30     -0.686147   6 C  s         
+    16     -0.605729   2 C  px                8     -0.572590   1 C  py        
+    48     -0.511392  10 C  pz               18     -0.330643   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.449422D-01
+              MO Center=  2.6D-01, -1.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.799236   2 C  py                7      1.299759   1 C  px        
+    16      1.265439   2 C  px               32     -1.147625   6 C  py        
+     6      1.120420   1 C  s                37      1.119716   8 H  s         
+    47      1.113202  10 C  py               45     -1.106796  10 C  s         
+    35     -1.082927   7 H  s                18     -0.798890   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.352366D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.862102   6 C  s                16     -2.581965   2 C  px        
+    31     -2.393020   6 C  px               15     -2.322219   2 C  s         
+    18     -1.208083   2 C  pz               17      1.197438   2 C  py        
+    32      1.179612   6 C  py               33     -1.096244   6 C  pz        
+     8     -0.852885   1 C  py               46      0.812321  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.491031D-01
+              MO Center= -3.7D-01,  7.9D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.612958  10 C  px                8      0.566364   1 C  py        
+    42      0.465441  10 C  px                4     -0.443168   1 C  py        
+     9     -0.373646   1 C  pz               23      0.369732   5 H  s         
+    51      0.355554  12 H  s                27     -0.310617   6 C  px        
+     5      0.272189   1 C  pz               47     -0.270858  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.913710D-01
+              MO Center= -1.6D-01, -3.2D-01,  8.8D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.979138   1 C  px                3     -0.632662   1 C  px        
+    32     -0.610888   6 C  py               47      0.524136  10 C  py        
+    46     -0.438448  10 C  px               16      0.432788   2 C  px        
+    31     -0.407755   6 C  px               48     -0.384830  10 C  pz        
+    43     -0.347819  10 C  py               34     -0.313190   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.009897D-01
+              MO Center=  3.1D-01, -2.0D-01,  9.5D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.611015  10 C  py               29     -0.577845   6 C  pz        
+     9      0.553094   1 C  pz               33      0.483702   6 C  pz        
+    14     -0.424560   2 C  pz               16     -0.354616   2 C  px        
+    43     -0.348106  10 C  py                7     -0.312511   1 C  px        
+    48      0.295611  10 C  pz               13     -0.283280   2 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.110569D-01
+              MO Center=  7.8D-02,  2.0D-01, -7.2D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.788864  10 C  py               16      0.768353   2 C  px        
+    15     -0.695566   2 C  s                48      0.661006  10 C  pz        
+     8      0.605906   1 C  py                7      0.581993   1 C  px        
+    43      0.523262  10 C  py               18      0.463143   2 C  pz        
+    30     -0.463434   6 C  s                 3     -0.445005   1 C  px        
+
+ Vector   33  Occ=0.000000D+00  E= 7.675202D-01
+              MO Center= -3.8D-01,  8.9D-02, -1.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.876957   1 C  pz               48     -0.877948  10 C  pz        
+     8      0.547177   1 C  py               44      0.525856  10 C  pz        
+     5     -0.512122   1 C  pz               47     -0.499010  10 C  py        
+    19      0.337778   3 H  s                38     -0.338254   9 H  s         
+     4     -0.330501   1 C  py               21     -0.309307   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.119674D-01
+              MO Center=  7.1D-01, -3.9D-01,  3.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.822545   6 C  pz               29     -0.720421   6 C  pz        
+    32      0.494243   6 C  py               28     -0.436235   6 C  py        
+    18     -0.389843   2 C  pz               14      0.378039   2 C  pz        
+    17     -0.352587   2 C  py               16      0.270336   2 C  px        
+    48     -0.259771  10 C  pz               13      0.256812   2 C  py        
+
+ Vector   35  Occ=0.000000D+00  E= 8.407515D-01
+              MO Center=  1.1D-01, -1.9D-01,  1.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.036651   2 C  py               47      0.792268  10 C  py        
+    13     -0.644613   2 C  py                7      0.637567   1 C  px        
+    16      0.578841   2 C  px               48     -0.489528  10 C  pz        
+     8      0.466395   1 C  py               18     -0.447356   2 C  pz        
+    34      0.436695   7 H  s                23      0.381726   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.502718D-01
+              MO Center=  1.1D+00, -6.3D-01,  5.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.670618   8 H  s                31      0.652366   6 C  px        
+     7      0.563194   1 C  px               34     -0.539777   7 H  s         
+    12     -0.513348   2 C  px               30      0.488303   6 C  s         
+    27     -0.464584   6 C  px               46      0.347164  10 C  px        
+    16      0.327495   2 C  px               33      0.300448   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.985086D-01
+              MO Center= -8.0D-02,  9.1D-03,  1.6D-03, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.576510   2 C  px               18      1.331290   2 C  pz        
+    30     -1.325566   6 C  s                 9     -0.972598   1 C  pz        
+    46     -0.957631  10 C  px                6      0.768904   1 C  s         
+    45      0.739915  10 C  s                48     -0.632904  10 C  pz        
+     8      0.580174   1 C  py               24      0.558603   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.326891D-01
+              MO Center= -1.3D-01, -1.2D-02, -1.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.050567  10 C  pz                8      1.039626   1 C  py        
+    16      0.960958   2 C  px               17     -0.954580   2 C  py        
+     9      0.910407   1 C  pz               18     -0.824402   2 C  pz        
+    46     -0.750591  10 C  px               47      0.727570  10 C  py        
+    50     -0.674154  11 H  s                22     -0.663517   4 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.731461D-01
+              MO Center= -5.6D-01,  1.7D-01, -3.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.957831   2 C  px               30     -0.776587   6 C  s         
+    18      0.538705   2 C  pz               38      0.499485   9 H  s         
+    19      0.493389   3 H  s                21      0.484270   4 H  s         
+    49      0.483692  11 H  s                46     -0.480872  10 C  px        
+     8      0.472834   1 C  py               17     -0.471098   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.939708D-01
+              MO Center=  1.3D-01, -1.2D-01,  2.3D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.315616  10 C  px               17     -1.048169   2 C  py        
+     8      0.907872   1 C  py               16     -0.781210   2 C  px        
+    52     -0.780728  12 H  s                24      0.768941   5 H  s         
+     9     -0.740304   1 C  pz                6     -0.716376   1 C  s         
+    35      0.713653   7 H  s                37     -0.705606   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042849D+00
+              MO Center= -6.7D-01,  2.0D-01, -4.0D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.722950   3 H  s                18      0.690533   2 C  pz        
+    39      0.646099   9 H  s                50     -0.628161  11 H  s         
+    19     -0.585051   3 H  s                38     -0.572675   9 H  s         
+    22     -0.542730   4 H  s                49      0.535878  11 H  s         
+    21      0.527149   4 H  s                14     -0.384310   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.052781D+00
+              MO Center=  8.4D-01, -5.2D-01,  4.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.445124   6 C  py               35      1.297539   7 H  s         
+    37     -1.252103   8 H  s                31      0.889062   6 C  px        
+    46     -0.773822  10 C  px               28     -0.720971   6 C  py        
+    22      0.595740   4 H  s                33     -0.594528   6 C  pz        
+     8     -0.582482   1 C  py               24     -0.513562   5 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077902D+00
+              MO Center= -9.2D-01,  3.1D-01, -6.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.016881   3 H  s                39     -1.020023   9 H  s         
+    50      0.894610  11 H  s                22     -0.877259   4 H  s         
+    38      0.637954   9 H  s                19     -0.620151   3 H  s         
+     9      0.584779   1 C  pz               48     -0.550095  10 C  pz        
+    49     -0.528237  11 H  s                21      0.518102   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.087662D+00
+              MO Center= -1.6D-01, -1.9D-01,  1.2D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.820875   5 H  s                51     -0.710748  12 H  s         
+    24     -0.640944   5 H  s                32     -0.601658   6 C  py        
+    52      0.507645  12 H  s                17     -0.482481   2 C  py        
+    31     -0.468956   6 C  px               46      0.448501  10 C  px        
+    16     -0.417158   2 C  px                7     -0.407973   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110919D+00
+              MO Center=  3.9D-01, -1.2D-01,  1.2D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.940581  12 H  s                24      0.918057   5 H  s         
+    51     -0.798049  12 H  s                23     -0.706485   5 H  s         
+    31      0.687863   6 C  px               37     -0.668623   8 H  s         
+    35     -0.605077   7 H  s                27     -0.420299   6 C  px        
+    30      0.385960   6 C  s                 6     -0.369477   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.147123D+00
+              MO Center= -6.6D-01,  3.4D-01, -3.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.864340  12 H  s                 8      0.797678   1 C  py        
+    47      0.786124  10 C  py               24      0.748952   5 H  s         
+    46      0.632630  10 C  px               45      0.586982  10 C  s         
+     6     -0.540247   1 C  s                50     -0.516304  11 H  s         
+    21     -0.503249   4 H  s                49      0.499927  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167509D+00
+              MO Center=  2.1D-01, -1.9D-01,  1.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.738562   2 C  px               30     -1.658759   6 C  s         
+    31      1.385690   6 C  px               17     -1.354788   2 C  py        
+    18      1.308030   2 C  pz               15      0.715376   2 C  s         
+    35     -0.712139   7 H  s                37     -0.710178   8 H  s         
+     6      0.692136   1 C  s                45      0.691232  10 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.424150D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.294129   6 C  s                26     -1.249449   6 C  s         
+    11     -0.930571   2 C  s                15      0.903469   2 C  s         
+    16     -0.810996   2 C  px               37     -0.616677   8 H  s         
+    35     -0.593974   7 H  s                41     -0.543907  10 C  s         
+     2     -0.539471   1 C  s                45      0.529350  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.510243D+00
+              MO Center=  6.3D-01, -4.2D-01,  3.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.083172   2 C  py               32     -2.211142   6 C  py        
+    16      2.193310   2 C  px               45     -1.439948  10 C  s         
+    31     -1.400678   6 C  px                6      1.333906   1 C  s         
+    18     -1.340292   2 C  pz               33      0.986746   6 C  pz        
+     7      0.856299   1 C  px               35     -0.770629   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742294D+00
+              MO Center=  4.6D-01, -2.6D-01,  1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.716893   6 C  s                 6     -1.974774   1 C  s         
+    45     -1.848305  10 C  s                15     -1.781191   2 C  s         
+    16     -1.748029   2 C  px               26     -1.308376   6 C  s         
+    41      0.964832  10 C  s                 2      0.925763   1 C  s         
+    31     -0.895276   6 C  px               11      0.714351   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.911037D+00
+              MO Center=  4.7D-02, -7.3D-02,  2.3D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.938917   2 C  s                45     -2.757592  10 C  s         
+     6     -2.607629   1 C  s                30     -2.181947   6 C  s         
+    11     -1.625475   2 C  s                41      0.977539  10 C  s         
+     2      0.928115   1 C  s                 7     -0.599077   1 C  px        
+    31      0.566592   6 C  px               52      0.499042  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034878D+00
+              MO Center= -5.4D-01,  1.4D-01, -2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.112597   1 C  s                45     -3.959606  10 C  s         
+    17      2.184831   2 C  py               16      1.609859   2 C  px        
+     2     -1.518132   1 C  s                41      1.466978  10 C  s         
+    18     -0.950124   2 C  pz               32     -0.866525   6 C  py        
+     7      0.759963   1 C  px               47      0.703168  10 C  py        
 
 
  center of mass
  --------------
- x =   0.01993903 y =   0.01606635 z =   0.10703722
+ x =   0.16148839 y =  -0.23576601 z =   0.09140881
 
  moments of inertia (a.u.)
  ------------------
-         196.860232173589         -11.820668783120          -1.693491113422
-         -11.820668783120         217.345089358386          33.599102635528
-          -1.693491113422          33.599102635528         378.051856990628
+         215.125609899674         -22.215445996271         -23.455878111143
+         -22.215445996271         251.410400168436          78.703072458440
+         -23.455878111143          78.703072458440         341.739390430548
 
      Multipole analysis of the density
      ---------------------------------
@@ -102518,19 +175724,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.327851     -0.051715     -0.051715     -0.224422
-     1   0 1 0     -0.115587     -0.218816     -0.218816      0.322046
-     1   0 0 1     -0.061387     -1.497009     -1.497009      2.932631
+     1   1 0 0     -0.157585     -2.090682     -2.090682      4.023779
+     1   0 1 0      0.059539      3.533786      3.533786     -7.008033
+     1   0 0 1     -0.114529     -1.143336     -1.143336      2.172143
 
-     2   2 0 0    -19.327103    -74.161972    -74.161972    128.996841
-     2   1 1 0      0.681842     -4.095642     -4.095642      8.873126
-     2   1 0 1     -0.407097     -0.451295     -0.451295      0.495493
-     2   0 2 0    -20.085950    -67.421157    -67.421157    114.756364
-     2   0 1 1      0.340935     10.339107     10.339107    -20.337279
-     2   0 0 2    -21.422456    -18.341097    -18.341097     15.259739
+     2   2 0 0    -19.096220    -71.167880    -71.167880    123.239541
+     2   1 1 0      0.255659     -6.834177     -6.834177     13.924012
+     2   1 0 1      0.155378     -7.106353     -7.106353     14.368085
+     2   0 2 0    -19.373429    -60.895813    -60.895813    102.418197
+     2   0 1 1     -0.794176     24.684893     24.684893    -50.163962
+     2   0 0 2    -20.433612    -31.901007    -31.901007     43.368403
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -102551,28 +175818,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.430579  -1.316593   0.295548   -0.002138   0.002309  -0.004192
-   2 C       0.140831   0.008438   0.290685   -0.009852   0.018988  -0.013726
-   3 H      -3.003701  -1.899727  -1.618723   -0.003229  -0.002290  -0.002816
-   4 H      -3.918848  -0.075346   1.027684   -0.002429   0.000742  -0.001924
-   5 H      -2.292725  -3.006294   1.464865    0.002967   0.002424  -0.001588
-   6 C       2.386256  -1.283296   0.402199    0.001265   0.002615  -0.027049
-   7 H       2.449735  -3.168271   1.145449   -0.002778   0.009345   0.006362
-   8 H       4.117584  -0.181237   0.238913   -0.000963   0.006417  -0.001877
-   9 H       0.688966   0.583562  -2.149080    0.025656  -0.063982   0.008426
-  10 C       0.129261   2.688234  -0.476895   -0.005451   0.012158   0.020423
-  11 H      -1.546007   3.818327   0.040572   -0.004580   0.009857   0.019190
-  12 H       1.925961   3.670332  -0.286273    0.001533   0.001418  -0.001230
+   1 C      -2.252752  -1.557483   0.365101   -0.000103   0.000372   0.000323
+   2 C       0.315528  -0.303762   0.217986   -0.000854   0.000106   0.000885
+   3 H      -2.897673  -2.019626  -1.551447    0.001247   0.000949   0.000394
+   4 H      -3.660004  -0.273478   1.186728   -0.000540   0.000015  -0.000764
+   5 H      -2.197057  -3.295484   1.480395   -0.000076   0.000235  -0.000354
+   6 C       2.413673  -1.315417   1.186570   -0.000651   0.000104   0.000926
+   7 H       2.431158  -3.117748   2.171332    0.001773  -0.001323  -0.000333
+   8 H       4.227963  -0.382665   0.961558   -0.000328   0.000166  -0.001123
+   9 H      -0.129162   1.760110  -3.255933    0.000321  -0.000509   0.000599
+  10 C       0.363153   2.142775  -1.276552   -0.000326  -0.000290   0.000396
+  11 H      -1.021090   3.505059  -0.551599    0.000497   0.000472  -0.001086
+  12 H       2.232029   3.019124  -1.227518   -0.000959  -0.000296   0.000137
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     6
- neb: final energy  -156.23072033498838     
+ neb: final energy  -156.37284678783300     
  neb: running bead                     7
 
                                  NWChem DFT Module
@@ -102582,6 +175849,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -102598,9 +175875,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -102629,7 +175906,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -102641,313 +175918,571 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    720.2
-   Time prior to 1st pass:    720.2
+   Time after variat. SCF:    117.7
+   Time prior to 1st pass:    117.7
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214733
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.939D+05 #integrals = 8.844D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1145156
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3288606270 -2.77D+02  1.01D-04  1.94D-05   721.0
- d= 0,ls=0.0,diis     2   -156.3288640470 -3.42D-06  4.43D-05  2.26D-06   721.3
- d= 0,ls=0.0,diis     3   -156.3288640569 -9.86D-09  2.30D-05  2.25D-06   721.6
- d= 0,ls=0.0,diis     4   -156.3288643392 -2.82D-07  5.28D-06  1.18D-07   721.9
- d= 0,ls=0.0,diis     5   -156.3288643537 -1.45D-08  1.41D-06  5.76D-09   722.2
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3288643545 -8.10D-10  2.82D-07  1.37D-10   722.5
- d= 0,ls=0.0,diis     7   -156.3288643545 -1.89D-11  1.40D-07  1.53D-11   722.8
+ d= 0,ls=0.0,diis     1   -156.3730083425 -2.76D+02  3.01D-06  2.06D-08   117.7
+ d= 0,ls=0.0,diis     2   -156.3730083453 -2.81D-09  1.94D-06  6.89D-09   117.8
 
 
-         Total DFT energy =     -156.328864354539
-      One electron energy =     -446.827437358082
-           Coulomb energy =      194.668996780353
-    Exchange-Corr. energy =      -24.591321747802
- Nuclear repulsion energy =      120.420897970992
+         Total DFT energy =     -156.373008345269
+      One electron energy =     -444.627638489225
+           Coulomb energy =      193.579331059082
+    Exchange-Corr. energy =      -24.590068821643
+ Nuclear repulsion energy =      119.265367906516
 
- Numeric. integr. density =       32.000022735286
+ Numeric. integr. density =       31.999994232646
 
-     Total iterative time =      2.6s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009496D+01
-              MO Center=  1.3D+00, -6.6D-01,  3.1D-01, r^2= 2.9D-02
+ Vector    1  Occ=2.000000D+00  E=-1.013009D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.1D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985379   6 C  s         
+    10      0.985526   2 C  s                11      0.109950   2 C  s         
+    15     -0.094821   2 C  s                30      0.032948   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.193680D-01
-              MO Center=  8.5D-02,  9.6D-02,  1.2D-02, r^2= 1.7D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011292D+01
+              MO Center= -8.8D-01, -3.9D-01, -1.2D-03, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.363484   2 C  s                45      0.258662  10 C  s         
-     6      0.195849   1 C  s                30      0.164369   6 C  s         
-    10     -0.163017   2 C  s                11      0.163089   2 C  s         
+     1      0.870353   1 C  s                40     -0.464468  10 C  s         
+     2      0.100413   1 C  s                 6     -0.087280   1 C  s         
+    41     -0.054996  10 C  s                45      0.051433  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.950946D-01
-              MO Center= -7.9D-01, -2.4D-01,  5.4D-02, r^2= 2.4D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011231D+01
+              MO Center= -1.1D-01,  7.0D-01, -4.8D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.556758   1 C  s                45     -0.309017  10 C  s         
-     1     -0.182133   1 C  s                 2      0.172209   1 C  s         
+    40      0.869773  10 C  s                 1      0.463412   1 C  s         
+    41      0.098154  10 C  s                45     -0.079255  10 C  s         
+     2      0.050895   1 C  s                 6     -0.037649   1 C  s         
+    10      0.026403   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.741772D-01
-              MO Center=  5.7D-01,  9.8D-02,  7.0D-02, r^2= 2.5D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010184D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.422779   6 C  s                45     -0.399419  10 C  s         
-    26      0.170859   6 C  s                25     -0.164101   6 C  s         
+    25      0.985076   6 C  s                26      0.106415   6 C  s         
+    30     -0.080844   6 C  s                15      0.025114   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.168879D-01
-              MO Center=  3.3D-01,  4.8D-02,  1.0D-01, r^2= 3.6D+00
+ Vector    5  Occ=2.000000D+00  E=-8.029987D-01
+              MO Center=  1.1D-01, -1.4D-01,  5.7D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.478864   2 C  s                30     -0.284057   6 C  s         
-    45     -0.239329  10 C  s                 6     -0.183038   1 C  s         
-    43     -0.175883  10 C  py               27     -0.173085   6 C  px        
+    15      0.333073   2 C  s                 6      0.240828   1 C  s         
+    45      0.239064  10 C  s                30      0.198185   6 C  s         
+    11      0.171645   2 C  s                10     -0.161986   2 C  s         
+    26      0.113065   6 C  s                25     -0.102414   6 C  s         
+     1     -0.099837   1 C  s                40     -0.100018  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.640392D-01
-              MO Center= -4.2D-02,  3.3D-01, -7.4D-02, r^2= 3.1D+00
+ Vector    6  Occ=2.000000D+00  E=-6.902380D-01
+              MO Center= -4.9D-01,  5.6D-02, -1.9D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.184470  10 C  py               49      0.156438  11 H  s         
+     6      0.479798   1 C  s                45     -0.442762  10 C  s         
+     1     -0.157253   1 C  s                 2      0.148709   1 C  s         
+    40      0.145000  10 C  s                41     -0.136837  10 C  s         
+    13     -0.104405   2 C  py               23      0.095830   5 H  s         
+    51     -0.090701  12 H  s                19      0.088866   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.452303D-01
-              MO Center=  1.8D-01, -7.6D-02,  1.6D-01, r^2= 3.4D+00
+ Vector    7  Occ=2.000000D+00  E=-6.786902D-01
+              MO Center=  4.4D-01, -1.9D-01,  1.6D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.200657   1 C  py               12     -0.193465   2 C  px        
-    42     -0.193676  10 C  px               27      0.173510   6 C  px        
-    30      0.157721   6 C  s                28     -0.151034   6 C  py        
+    30      0.416429   6 C  s                45     -0.321229  10 C  s         
+     6     -0.259881   1 C  s                26      0.172823   6 C  s         
+    25     -0.163883   6 C  s                12      0.157403   2 C  px        
+    40      0.104888  10 C  s                41     -0.100690  10 C  s         
+    34      0.095218   7 H  s                36      0.094180   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.334449D-01
-              MO Center= -1.0D-01, -1.4D-01,  4.0D-02, r^2= 3.3D+00
+ Vector    8  Occ=2.000000D+00  E=-5.207895D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.204235   6 C  py               44      0.181461  10 C  pz        
-     4      0.153552   1 C  py               21      0.152603   4 H  s         
+    15      0.463689   2 C  s                30     -0.282883   6 C  s         
+     6     -0.188256   1 C  s                45     -0.184420  10 C  s         
+    27     -0.177839   6 C  px                3      0.140397   1 C  px        
+    43     -0.140005  10 C  py               11      0.138775   2 C  s         
+    10     -0.134475   2 C  s                34     -0.127650   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.929902D-01
-              MO Center= -8.7D-01, -3.3D-01, -1.4D-01, r^2= 2.8D+00
+ Vector    9  Occ=2.000000D+00  E=-4.513967D-01
+              MO Center=  4.4D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.320622   1 C  pz                9      0.255342   1 C  pz        
-    19     -0.214165   3 H  s                20     -0.202500   3 H  s         
+    28      0.218554   6 C  py                3     -0.174959   1 C  px        
+    13      0.157572   2 C  py               34     -0.148231   7 H  s         
+    32      0.141160   6 C  py               36      0.138271   8 H  s         
+    27      0.133717   6 C  px               12      0.124364   2 C  px        
+    42      0.124448  10 C  px               35     -0.119466   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.736186D-01
-              MO Center= -1.7D-01, -2.8D-01,  2.4D-01, r^2= 3.8D+00
+ Vector   10  Occ=2.000000D+00  E=-4.438932D-01
+              MO Center=  1.5D-01, -2.0D-01,  1.1D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4     -0.202315   1 C  py               27      0.201515   6 C  px        
-     3      0.194421   1 C  px               21     -0.184370   4 H  s         
-    22     -0.180514   4 H  s                36      0.168735   8 H  s         
-    37      0.164420   8 H  s                 8     -0.162681   1 C  py        
-     7      0.151063   1 C  px               42     -0.150122  10 C  px        
+     4      0.197869   1 C  py               27      0.189556   6 C  px        
+    12     -0.185210   2 C  px               42     -0.183638  10 C  px        
+    23     -0.154753   5 H  s                51     -0.146302  12 H  s         
+     8      0.141707   1 C  py               46     -0.134987  10 C  px        
+    30      0.124747   6 C  s                16     -0.122282   2 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.563451D-01
-              MO Center= -7.0D-02,  6.5D-01, -3.3D-02, r^2= 3.0D+00
+ Vector   11  Occ=2.000000D+00  E=-4.299997D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.0D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.261626  10 C  px               12      0.240679   2 C  px        
-    46     -0.212060  10 C  px               52     -0.200360  12 H  s         
-     3     -0.194150   1 C  px               51     -0.189815  12 H  s         
-    27     -0.156805   6 C  px               50      0.155498  11 H  s         
-     7     -0.152351   1 C  px        
+     5      0.210818   1 C  pz               44      0.210390  10 C  pz        
+     9      0.154935   1 C  pz               48      0.155452  10 C  pz        
+    38     -0.140968   9 H  s                19     -0.139838   3 H  s         
+    14      0.134246   2 C  pz               21      0.134570   4 H  s         
+    49      0.132802  11 H  s                 4      0.130008   1 C  py        
 
- Vector   15  Occ=2.000000D+00  E=-3.236198D-01
-              MO Center=  1.4D-01,  1.4D-01,  2.2D-02, r^2= 2.9D+00
+ Vector   12  Occ=2.000000D+00  E=-3.841055D-01
+              MO Center= -7.3D-01,  2.5D-01, -4.0D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.300776   2 C  py               17      0.218847   2 C  py        
-    43     -0.214982  10 C  py               44      0.215695  10 C  pz        
-    48      0.177299  10 C  pz               47     -0.164298  10 C  py        
-     4     -0.158597   1 C  py               35      0.154827   7 H  s         
+     5      0.240184   1 C  pz               44     -0.233931  10 C  pz        
+     9      0.192148   1 C  pz               48     -0.186697  10 C  pz        
+    38      0.169226   9 H  s                19     -0.165518   3 H  s         
+    21      0.156923   4 H  s                39      0.154013   9 H  s         
+    49     -0.153159  11 H  s                20     -0.150168   3 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.266847D-01
-              MO Center=  6.1D-01, -2.2D-01,  1.4D-01, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.692373D-01
+              MO Center=  5.7D-02, -7.6D-02,  4.1D-02, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.367048   6 C  pz               29      0.334739   6 C  pz        
-    18      0.331205   2 C  pz               14      0.294000   2 C  pz        
-    44     -0.168883  10 C  pz               48     -0.166273  10 C  pz        
+    42      0.246985  10 C  px                4      0.195972   1 C  py        
+    46      0.194380  10 C  px               51      0.175226  12 H  s         
+    23     -0.172115   5 H  s                52      0.165160  12 H  s         
+    24     -0.162814   5 H  s                 8      0.154407   1 C  py        
+    28     -0.154337   6 C  py                5     -0.127172   1 C  pz        
 
- Vector   17  Occ=0.000000D+00  E= 3.032303D-02
-              MO Center=  4.1D-01, -3.1D-01,  1.6D-01, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.652282D-01
+              MO Center= -8.5D-02, -2.4D-02, -3.0D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.627062   2 C  pz               33     -0.587013   6 C  pz        
-    20      0.445398   3 H  s                14      0.366575   2 C  pz        
-    39      0.365634   9 H  s                29     -0.298454   6 C  pz        
-     6     -0.212126   1 C  s                 9      0.171984   1 C  pz        
-    32     -0.165075   6 C  py               52     -0.159499  12 H  s         
+    12      0.229525   2 C  px               27     -0.207388   6 C  px        
+     3     -0.203743   1 C  px               42     -0.179346  10 C  px        
+     7     -0.157103   1 C  px               46     -0.153653  10 C  px        
+    16      0.144334   2 C  px               50      0.117436  11 H  s         
+    31     -0.114165   6 C  px               22      0.112644   4 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.092551D-01
-              MO Center= -3.5D-01,  5.0D-01, -2.5D-01, r^2= 5.2D+00
+ Vector   15  Occ=2.000000D+00  E=-3.341335D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.183830  10 C  s                 6      1.064934   1 C  s         
-    39     -0.818586   9 H  s                22     -0.717042   4 H  s         
-    50     -0.708898  11 H  s                20     -0.506500   3 H  s         
-    30      0.488286   6 C  s                37     -0.482120   8 H  s         
-    52     -0.454447  12 H  s                24     -0.447194   5 H  s         
+    13      0.227374   2 C  py               43     -0.217586  10 C  py        
+     3     -0.202963   1 C  px               47     -0.169952  10 C  py        
+    12      0.157084   2 C  px               17      0.156577   2 C  py        
+     7     -0.155591   1 C  px               35      0.153527   7 H  s         
+    37     -0.154167   8 H  s                 4     -0.152409   1 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.515256D-01
-              MO Center=  2.2D-01,  2.7D-01,  1.7D-02, r^2= 5.5D+00
+ Vector   16  Occ=2.000000D+00  E=-2.415514D-01
+              MO Center=  5.9D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.933063   5 H  s                52      0.896397  12 H  s         
-    39     -0.708174   9 H  s                 6     -0.666741   1 C  s         
-    37      0.667615   8 H  s                46     -0.665112  10 C  px        
-    30     -0.572799   6 C  s                50     -0.531802  11 H  s         
-    48     -0.472320  10 C  pz               31     -0.446140   6 C  px        
+    33      0.328084   6 C  pz               29      0.302376   6 C  pz        
+    18      0.268263   2 C  pz               14      0.262727   2 C  pz        
+    32      0.182540   6 C  py               28      0.169258   6 C  py        
+    13      0.155974   2 C  py               17      0.153946   2 C  py        
+    20      0.127193   3 H  s                39      0.127718   9 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.667424D-01
-              MO Center=  3.6D-01, -7.8D-02,  1.2D-01, r^2= 5.4D+00
+ Vector   17  Occ=0.000000D+00  E= 3.543087D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.070644   7 H  s                50      0.775301  11 H  s         
-    32      0.674232   6 C  py               46      0.626081  10 C  px        
-    39     -0.592108   9 H  s                37     -0.579558   8 H  s         
-    52     -0.579817  12 H  s                24      0.530039   5 H  s         
-    48     -0.528048  10 C  pz                7      0.403114   1 C  px        
+    33     -0.552003   6 C  pz               18      0.521346   2 C  pz        
+    14      0.319615   2 C  pz               17      0.312107   2 C  py        
+    32     -0.310056   6 C  py               29     -0.294871   6 C  pz        
+    39      0.284089   9 H  s                20      0.280022   3 H  s         
+    22     -0.243814   4 H  s                50     -0.234448  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.719506D-01
-              MO Center= -2.8D-01, -1.0D-01, -6.2D-02, r^2= 5.4D+00
+ Vector   18  Occ=0.000000D+00  E= 1.200037D-01
+              MO Center= -2.0D-01,  3.6D-02, -1.1D-01, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.931783   4 H  s                37      0.885079   8 H  s         
-     8     -0.817141   1 C  py               39     -0.810527   9 H  s         
-    24     -0.741167   5 H  s                45      0.689960  10 C  s         
-    30     -0.652978   6 C  s                20     -0.551644   3 H  s         
-    47     -0.520550  10 C  py               50      0.404804  11 H  s         
+     6      1.247300   1 C  s                45      1.229891  10 C  s         
+    52     -0.695142  12 H  s                24     -0.676375   5 H  s         
+    30      0.659399   6 C  s                22     -0.641411   4 H  s         
+    50     -0.631026  11 H  s                20     -0.626792   3 H  s         
+    39     -0.614850   9 H  s                37     -0.541857   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.795542D-01
-              MO Center= -8.8D-01, -1.3D-01, -1.3D-01, r^2= 5.6D+00
+ Vector   19  Occ=0.000000D+00  E= 1.581723D-01
+              MO Center= -1.4D-01,  2.0D-01, -1.7D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.874559   1 C  s                20     -1.039665   3 H  s         
-    22     -1.030035   4 H  s                45     -1.031506  10 C  s         
-    30     -0.581205   6 C  s                39      0.521780   9 H  s         
-    52      0.511697  12 H  s                50      0.502626  11 H  s         
-    24     -0.465635   5 H  s                35      0.445046   7 H  s         
+    52     -0.837895  12 H  s                46      0.812825  10 C  px        
+    24     -0.732031   5 H  s                50      0.696434  11 H  s         
+    39      0.663125   9 H  s                22      0.652847   4 H  s         
+    20      0.586227   3 H  s                37     -0.564016   8 H  s         
+     8     -0.496057   1 C  py                7      0.445907   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.011081D-01
-              MO Center=  6.5D-01,  6.0D-01,  1.1D-01, r^2= 5.6D+00
+ Vector   20  Occ=0.000000D+00  E= 1.663318D-01
+              MO Center=  5.0D-01, -5.5D-01,  3.9D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -1.375581  10 C  s                30      1.323320   6 C  s         
-    52      1.055276  12 H  s                35     -0.916762   7 H  s         
-    50      0.863825  11 H  s                37     -0.742737   8 H  s         
-    48     -0.620649  10 C  pz               17      0.470579   2 C  py        
-    39     -0.382882   9 H  s                15      0.369908   2 C  s         
+    35      1.032075   7 H  s                37     -0.874329   8 H  s         
+    32      0.668504   6 C  py               24      0.590295   5 H  s         
+     6      0.557345   1 C  s                45     -0.556567  10 C  s         
+     8      0.537224   1 C  py               22     -0.433538   4 H  s         
+    20     -0.425435   3 H  s                52     -0.398728  12 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.093969D-01
-              MO Center= -9.5D-01, -5.1D-01, -2.0D-01, r^2= 4.5D+00
+ Vector   21  Occ=0.000000D+00  E= 1.835667D-01
+              MO Center= -6.0D-01,  8.8D-02, -2.8D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.288911   3 H  s                 9      1.181819   1 C  pz        
-    24     -0.938100   5 H  s                39     -0.642483   9 H  s         
-    30     -0.616850   6 C  s                22     -0.580853   4 H  s         
-    15      0.538184   2 C  s                50      0.520281  11 H  s         
-    48     -0.457196  10 C  pz               45     -0.417152  10 C  s         
+     6      1.680021   1 C  s                45     -1.584943  10 C  s         
+    24     -0.883793   5 H  s                20     -0.778388   3 H  s         
+    39      0.778414   9 H  s                52      0.763399  12 H  s         
+    22     -0.722565   4 H  s                50      0.718056  11 H  s         
+     7     -0.301246   1 C  px               47     -0.292855  10 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.342435D-01
-              MO Center= -5.9D-02, -9.9D-05,  2.3D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.925711D-01
+              MO Center=  7.2D-01, -4.3D-01,  1.7D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.972060   7 H  s                50     -0.921606  11 H  s         
-    22      0.882746   4 H  s                24     -0.823797   5 H  s         
-    46     -0.820285  10 C  px                8     -0.775603   1 C  py        
-    52      0.712515  12 H  s                32      0.592220   6 C  py        
-    45     -0.590051  10 C  s                37     -0.585171   8 H  s         
+    30      1.583154   6 C  s                35     -0.957003   7 H  s         
+    37     -0.936304   8 H  s                45     -0.822999  10 C  s         
+    52      0.642409  12 H  s                39      0.635099   9 H  s         
+    24      0.608378   5 H  s                 6     -0.595747   1 C  s         
+    20      0.464131   3 H  s                22     -0.415367   4 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.568310D-01
-              MO Center= -4.2D-01,  4.1D-02,  1.5D-02, r^2= 3.7D+00
+ Vector   23  Occ=0.000000D+00  E= 1.987359D-01
+              MO Center= -4.9D-01, -1.3D-02, -3.7D-02, r^2= 5.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.748740   2 C  s                 6     -1.172963   1 C  s         
-     7     -1.085596   1 C  px               47      0.985389  10 C  py        
-    45     -0.938247  10 C  s                16     -0.679624   2 C  px        
-    30     -0.665304   6 C  s                52     -0.526230  12 H  s         
-    46      0.492426  10 C  px                8     -0.430909   1 C  py        
+    30     -0.930560   6 C  s                20      0.895134   3 H  s         
+    22     -0.889764   4 H  s                 9      0.856079   1 C  pz        
+    50     -0.802803  11 H  s                48      0.667622  10 C  pz        
+    39      0.662264   9 H  s                35      0.585814   7 H  s         
+    37      0.476900   8 H  s                45      0.433200  10 C  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.373561D-01
-              MO Center=  3.5D-01,  3.9D-02,  3.9D-02, r^2= 4.7D+00
+ Vector   24  Occ=0.000000D+00  E= 2.043760D-01
+              MO Center= -8.3D-01,  4.6D-01, -5.3D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.805423   2 C  py               32     -1.295741   6 C  py        
-    47      1.293426  10 C  py               45     -1.224218  10 C  s         
-    37      1.203325   8 H  s                16      1.184274   2 C  px        
-     7      1.167990   1 C  px               35     -1.027386   7 H  s         
-     6      0.990258   1 C  s                31     -0.581256   6 C  px        
+    50      1.056677  11 H  s                39     -1.037098   9 H  s         
+    20      0.943570   3 H  s                22     -0.917820   4 H  s         
+    48     -0.821352  10 C  pz                9      0.746557   1 C  pz        
+    47     -0.543744  10 C  py                8      0.435484   1 C  py        
+    44     -0.211277  10 C  pz                5      0.195093   1 C  pz        
 
- Vector   28  Occ=0.000000D+00  E= 4.054533D-01
-              MO Center=  9.8D-01, -5.0D-01,  2.6D-01, r^2= 3.3D+00
+ Vector   25  Occ=0.000000D+00  E= 2.352994D-01
+              MO Center=  2.6D-01, -9.2D-02,  1.0D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.935199   6 C  s                16      2.704069   2 C  px        
-    31      2.365341   6 C  px               15      2.293765   2 C  s         
-    17     -1.311962   2 C  py               32     -1.310297   6 C  py        
-     8      0.866818   1 C  py               46     -0.734363  10 C  px        
-     6      0.571853   1 C  s                52      0.542698  12 H  s         
+    52     -1.085553  12 H  s                24      1.020149   5 H  s         
+    46      0.880059  10 C  px               37      0.767830   8 H  s         
+    35     -0.703583   7 H  s                 8      0.613817   1 C  py        
+    22     -0.557964   4 H  s                50      0.516074  11 H  s         
+     7     -0.500149   1 C  px               32     -0.477206   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.501778D-01
-              MO Center= -5.2D-01,  2.6D-01, -8.3D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.493094D-01
+              MO Center= -2.5D-01,  6.3D-04, -1.1D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.616376   1 C  py               47     -0.564374  10 C  py        
-     4     -0.490239   1 C  py               46     -0.454371  10 C  px        
-    42      0.393855  10 C  px               23      0.351212   5 H  s         
-    51      0.337512  12 H  s                27     -0.335396   6 C  px        
-    15     -0.322275   2 C  s                 9     -0.313291   1 C  pz        
+    15      2.847866   2 C  s                 6     -1.137055   1 C  s         
+    45     -1.047747  10 C  s                 7     -0.933474   1 C  px        
+    47      0.920478  10 C  py               30     -0.685079   6 C  s         
+    16     -0.604788   2 C  px                8     -0.582376   1 C  py        
+    48     -0.512386  10 C  pz               18     -0.320805   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.449315D-01
+              MO Center=  2.6D-01, -1.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.802721   2 C  py                7      1.301629   1 C  px        
+    16      1.267079   2 C  px               32     -1.146894   6 C  py        
+     6      1.122909   1 C  s                37      1.116635   8 H  s         
+    45     -1.111356  10 C  s                47      1.113657  10 C  py        
+    35     -1.087005   7 H  s                18     -0.799205   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.357444D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.859759   6 C  s                16     -2.572023   2 C  px        
+    31     -2.390091   6 C  px               15     -2.324582   2 C  s         
+    18     -1.220026   2 C  pz               17      1.199599   2 C  py        
+    32      1.168148   6 C  py               33     -1.117171   6 C  pz        
+     8     -0.849696   1 C  py               46      0.813142  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.489745D-01
+              MO Center= -3.7D-01,  8.3D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.618632  10 C  px                8      0.571128   1 C  py        
+    42      0.468131  10 C  px                4     -0.446364   1 C  py        
+     9     -0.369712   1 C  pz               23      0.368144   5 H  s         
+    51      0.357060  12 H  s                27     -0.305163   6 C  px        
+     5      0.271228   1 C  pz               47     -0.267644  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.916824D-01
+              MO Center= -1.3D-01, -2.8D-01,  7.2D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.960355   1 C  px                3     -0.618337   1 C  px        
+    32     -0.608386   6 C  py               47      0.553290  10 C  py        
+    46     -0.427255  10 C  px               31     -0.411682   6 C  px        
+    16      0.402257   2 C  px               48     -0.397553  10 C  pz        
+    43     -0.366866  10 C  py               17      0.316013   2 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.014534D-01
+              MO Center=  3.2D-01, -2.3D-01,  1.2D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.574906   6 C  pz                9      0.545526   1 C  pz        
+    47      0.538428  10 C  py               33      0.485781   6 C  pz        
+    14     -0.440691   2 C  pz               48      0.349341  10 C  pz        
+    43     -0.303752  10 C  py               16     -0.289931   2 C  px        
+     7     -0.287061   1 C  px               13     -0.287596   2 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.106832D-01
+              MO Center=  3.9D-02,  1.8D-01, -8.4D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.817583  10 C  py               16      0.806374   2 C  px        
+    15     -0.707420   2 C  s                 7      0.627727   1 C  px        
+    48      0.629385  10 C  pz                8      0.603023   1 C  py        
+    43      0.538305  10 C  py               30     -0.482784   6 C  s         
+     3     -0.475451   1 C  px               18      0.467395   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.676691D-01
+              MO Center= -3.8D-01,  8.4D-02, -1.3D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.880757   1 C  pz               48     -0.879040  10 C  pz        
+     8      0.541679   1 C  py               44      0.523007  10 C  pz        
+     5     -0.513939   1 C  pz               47     -0.505848  10 C  py        
+    19      0.334212   3 H  s                38     -0.333472   9 H  s         
+     4     -0.324199   1 C  py               21     -0.313403   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.124579D-01
+              MO Center=  7.2D-01, -4.0D-01,  3.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.827169   6 C  pz               29     -0.721776   6 C  pz        
+    32      0.495136   6 C  py               28     -0.434780   6 C  py        
+    18     -0.421534   2 C  pz               14      0.391864   2 C  pz        
+    17     -0.340900   2 C  py               13      0.256095   2 C  py        
+    38     -0.251580   9 H  s                19     -0.244829   3 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.413505D-01
+              MO Center=  7.9D-02, -1.7D-01,  8.0D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.036097   2 C  py               47      0.798731  10 C  py        
+     7      0.648542   1 C  px               13     -0.642041   2 C  py        
+    16      0.603120   2 C  px               48     -0.483225  10 C  pz        
+     8      0.477801   1 C  py               18     -0.451632   2 C  pz        
+    34      0.415463   7 H  s                23      0.384881   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.498774D-01
+              MO Center=  1.2D+00, -6.4D-01,  5.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.673838   8 H  s                31      0.656249   6 C  px        
+    34     -0.554046   7 H  s                 7      0.544312   1 C  px        
+    12     -0.502128   2 C  px               30      0.495717   6 C  s         
+    27     -0.467542   6 C  px               46      0.343673  10 C  px        
+    16      0.304430   2 C  px               33      0.303206   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.994274D-01
+              MO Center= -9.0D-02,  6.2D-03, -1.6D-02, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.662047   2 C  px               30     -1.387842   6 C  s         
+    18      1.246483   2 C  pz               46     -1.027281  10 C  px        
+     9     -0.908031   1 C  pz                6      0.789831   1 C  s         
+    45      0.761203  10 C  s                 8      0.653741   1 C  py        
+    24      0.577600   5 H  s                52      0.567649  12 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.314305D-01
+              MO Center= -1.3D-01, -1.8D-02, -9.4D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.110444  10 C  pz                9      0.998114   1 C  pz        
+     8      0.977389   1 C  py               18     -0.937529   2 C  pz        
+    17     -0.919383   2 C  py               16      0.811593   2 C  px        
+    47      0.738137  10 C  py               46     -0.647336  10 C  px        
+    50     -0.648395  11 H  s                22     -0.638730   4 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.729726D-01
+              MO Center= -5.6D-01,  1.8D-01, -3.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.957480   2 C  px               30     -0.773584   6 C  s         
+    18      0.524387   2 C  pz               38      0.498593   9 H  s         
+    19      0.492752   3 H  s                21      0.485739   4 H  s         
+    46     -0.486137  10 C  px               49      0.486001  11 H  s         
+     8      0.469072   1 C  py               17     -0.471342   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.938315D-01
+              MO Center=  1.3D-01, -1.3D-01,  2.8D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.319233  10 C  px               17     -1.049582   2 C  py        
+     8      0.917188   1 C  py               52     -0.777523  12 H  s         
+    16     -0.772566   2 C  px               24      0.769127   5 H  s         
+     9     -0.729428   1 C  pz                6     -0.714338   1 C  s         
+    35      0.710354   7 H  s                37     -0.704555   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043268D+00
+              MO Center= -7.0D-01,  2.2D-01, -3.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.712993   3 H  s                18      0.687522   2 C  pz        
+    39      0.642424   9 H  s                50     -0.631362  11 H  s         
+    19     -0.585187   3 H  s                22     -0.576281   4 H  s         
+    38     -0.569765   9 H  s                21      0.540985   4 H  s         
+    49      0.542979  11 H  s                14     -0.384634   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.052804D+00
+              MO Center=  8.8D-01, -5.3D-01,  4.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.452654   6 C  py               35      1.305939   7 H  s         
+    37     -1.271860   8 H  s                31      0.919443   6 C  px        
+    46     -0.771722  10 C  px               28     -0.724009   6 C  py        
+    33     -0.608751   6 C  pz                8     -0.576118   1 C  py        
+    22      0.548936   4 H  s                24     -0.513927   5 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077801D+00
+              MO Center= -9.5D-01,  3.4D-01, -6.2D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.010265   9 H  s                20      1.004938   3 H  s         
+    50      0.913649  11 H  s                22     -0.897639   4 H  s         
+    38      0.628744   9 H  s                19     -0.611871   3 H  s         
+     9      0.588237   1 C  pz               48     -0.561527  10 C  pz        
+    49     -0.545082  11 H  s                21      0.533962   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.087106D+00
+              MO Center= -1.4D-01, -1.5D-01,  8.1D-02, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.808010   5 H  s                51     -0.729328  12 H  s         
+    24     -0.627027   5 H  s                32     -0.589045   6 C  py        
+    52      0.531014  12 H  s                17     -0.491716   2 C  py        
+    31     -0.449741   6 C  px               46      0.443942  10 C  px        
+    16     -0.412390   2 C  px                7     -0.396640   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110637D+00
+              MO Center=  3.6D-01, -1.5D-01,  1.3D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.940372  12 H  s                24      0.929937   5 H  s         
+    51     -0.788562  12 H  s                23     -0.725043   5 H  s         
+    31      0.681131   6 C  px               37     -0.660247   8 H  s         
+    35     -0.603661   7 H  s                27     -0.417746   6 C  px        
+    30      0.387034   6 C  s                 6     -0.356536   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.146423D+00
+              MO Center= -6.6D-01,  3.3D-01, -3.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.860369  12 H  s                 8      0.798414   1 C  py        
+    47      0.772724  10 C  py               24      0.760712   5 H  s         
+    46      0.636366  10 C  px               45      0.579082  10 C  s         
+     6     -0.543694   1 C  s                50     -0.502235  11 H  s         
+    21     -0.497328   4 H  s                49      0.495433  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167319D+00
+              MO Center=  2.3D-01, -2.0D-01,  1.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.738588   2 C  px               30     -1.656848   6 C  s         
+    31      1.389956   6 C  px               17     -1.346737   2 C  py        
+    18      1.322622   2 C  pz               35     -0.719220   7 H  s         
+    15      0.714628   2 C  s                37     -0.716899   8 H  s         
+    45      0.691064  10 C  s                 6      0.686765   1 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.423820D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.291999   6 C  s                26     -1.248846   6 C  s         
+    11     -0.930902   2 C  s                15      0.904294   2 C  s         
+    16     -0.806228   2 C  px               37     -0.614679   8 H  s         
+    35     -0.596268   7 H  s                41     -0.543470  10 C  s         
+     2     -0.540170   1 C  s                45      0.525570  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.511801D+00
+              MO Center=  6.4D-01, -4.2D-01,  3.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.088670   2 C  py               32     -2.202928   6 C  py        
+    16      2.190494   2 C  px               31     -1.422260   6 C  px        
+    45     -1.425984  10 C  s                 6      1.341955   1 C  s         
+    18     -1.347806   2 C  pz               33      0.983266   6 C  pz        
+     7      0.861706   1 C  px               35     -0.763975   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742185D+00
+              MO Center=  4.5D-01, -2.6D-01,  1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.723043   6 C  s                 6     -1.958561   1 C  s         
+    45     -1.857501  10 C  s                15     -1.786788   2 C  s         
+    16     -1.727699   2 C  px               26     -1.310325   6 C  s         
+    41      0.960239  10 C  s                 2      0.927654   1 C  s         
+    31     -0.909734   6 C  px               18     -0.726601   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.911612D+00
+              MO Center=  4.5D-02, -8.0D-02,  2.1D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.940126   2 C  s                45     -2.743385  10 C  s         
+     6     -2.626130   1 C  s                30     -2.182011   6 C  s         
+    11     -1.624217   2 C  s                41      0.973431  10 C  s         
+     2      0.936029   1 C  s                 7     -0.602082   1 C  px        
+    31      0.570137   6 C  px               52      0.500836  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.035211D+00
+              MO Center= -5.3D-01,  1.4D-01, -2.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.105698   1 C  s                45     -3.984324  10 C  s         
+    17      2.204336   2 C  py               16      1.610669   2 C  px        
+     2     -1.512149   1 C  s                41      1.471942  10 C  s         
+    18     -0.960927   2 C  pz               32     -0.870310   6 C  py        
+     7      0.760992   1 C  px               47      0.709772  10 C  py        
 
 
  center of mass
  --------------
- x =   0.02880030 y =  -0.00552750 z =   0.13461584
+ x =   0.16304598 y =  -0.23733111 z =   0.08760179
 
  moments of inertia (a.u.)
  ------------------
-         195.356123416043         -13.938615993451          -7.139993758297
-         -13.938615993451         222.839329713056          43.308990084617
-          -7.139993758297          43.308990084617         369.266033845607
+         215.519936700082         -22.388044750126         -23.614418854816
+         -22.388044750126         251.243461380702          78.828607322427
+         -23.614418854816          78.828607322427         341.562688160912
 
      Multipole analysis of the density
      ---------------------------------
@@ -102956,19 +176491,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.200773     -0.046368     -0.046368     -0.108038
-     1   0 1 0      0.013228     -0.042083     -0.042083      0.097393
-     1   0 0 1     -0.135299     -1.799776     -1.799776      3.464252
+     1   1 0 0     -0.158844     -2.111544     -2.111544      4.064244
+     1   0 1 0      0.064118      3.555568      3.555568     -7.047018
+     1   0 0 1     -0.105855     -1.098086     -1.098086      2.090317
 
-     2   2 0 0    -19.101566    -73.731804    -73.731804    128.362043
-     2   1 1 0      0.331232     -4.824692     -4.824692      9.980616
-     2   1 0 1     -0.302878     -2.024257     -2.024257      3.745636
-     2   0 2 0    -19.325314    -65.271477    -65.271477    111.217640
-     2   0 1 1      0.118255     13.321369     13.321369    -26.524484
-     2   0 0 2    -21.174073    -20.186557    -20.186557     19.199041
+     2   2 0 0    -19.102768    -71.056377    -71.056377    123.009986
+     2   1 1 0      0.268624     -6.883763     -6.883763     14.036150
+     2   1 0 1      0.169799     -7.153794     -7.153794     14.477386
+     2   0 2 0    -19.386592    -60.964433    -60.964433    102.542275
+     2   0 1 1     -0.796755     24.717241     24.717241    -50.231238
+     2   0 0 2    -20.415253    -31.964118    -31.964118     43.512982
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -102989,28 +176585,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.424509  -1.317370   0.302677   -0.002251   0.002830  -0.006261
-   2 C       0.160454  -0.064135   0.440832   -0.002338   0.006729  -0.014285
-   3 H      -2.972638  -1.791658  -1.662322   -0.006315  -0.002635  -0.004317
-   4 H      -3.919995  -0.073105   1.029546   -0.002917   0.002329  -0.003094
-   5 H      -2.350801  -3.060032   1.388498    0.005880   0.005269  -0.001988
-   6 C       2.380308  -1.250959   0.578000    0.002425   0.001853  -0.015951
-   7 H       2.510026  -3.200305   1.149404   -0.004268   0.006447   0.003369
-   8 H       4.098257  -0.159531   0.222275    0.000408   0.007290  -0.005614
-   9 H       0.362458   1.442260  -2.412068    0.016879  -0.053526   0.027337
-  10 C       0.173264   2.563921  -0.640253   -0.003971   0.010107   0.000952
-  11 H      -1.476615   3.715308  -0.064032   -0.003583   0.009012   0.019348
-  12 H       1.904173   3.635718  -0.274586    0.000051   0.004296   0.000505
+   1 C      -2.248771  -1.561761   0.361580   -0.000018   0.000327   0.000221
+   2 C       0.319478  -0.308792   0.203166   -0.000855   0.000108   0.000590
+   3 H      -2.920531  -2.008063  -1.549535    0.000989   0.000777   0.000371
+   4 H      -3.642077  -0.282402   1.213786   -0.000342   0.000023  -0.000637
+   5 H      -2.182163  -3.308398   1.462946   -0.000040   0.000234  -0.000322
+   6 C       2.412975  -1.314959   1.187074   -0.000566   0.000082   0.000678
+   7 H       2.417167  -3.109480   2.185616    0.001450  -0.001092  -0.000160
+   8 H       4.229516  -0.382759   0.978352   -0.000212   0.000176  -0.000860
+   9 H      -0.173184   1.783136  -3.252779    0.000321  -0.000428   0.000411
+  10 C       0.363738   2.143485  -1.280715   -0.000295  -0.000251   0.000339
+  11 H      -0.991167   3.512367  -0.512756    0.000467   0.000346  -0.000764
+  12 H       2.242163   3.000743  -1.261942   -0.000900  -0.000301   0.000133
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     7
- neb: final energy  -156.32886435453906     
+ neb: final energy  -156.37300834526934     
  neb: running bead                     8
 
                                  NWChem DFT Module
@@ -103020,6 +176616,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -103036,9 +176642,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -103067,7 +176673,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -103079,318 +176685,571 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    723.5
-   Time prior to 1st pass:    723.5
+   Time after variat. SCF:    118.1
+   Time prior to 1st pass:    118.1
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214733
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.926D+05 #integrals = 8.813D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1145156
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3637920268 -2.76D+02  1.33D-04  4.09D-05   724.3
- d= 0,ls=0.0,diis     2   -156.3638002179 -8.19D-06  2.21D-05  4.98D-07   724.6
- d= 0,ls=0.0,diis     3   -156.3638002760 -5.81D-08  8.74D-06  4.34D-07   724.9
- d= 0,ls=0.0,diis     4   -156.3638003287 -5.27D-08  2.96D-06  1.87D-08   725.2
- d= 0,ls=0.0,diis     5   -156.3638003302 -1.47D-09  1.36D-06  7.86D-09   725.5
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3638003312 -1.06D-09  2.32D-07  9.71D-11   725.8
- d= 0,ls=0.0,diis     7   -156.3638003313 -1.57D-11  8.01D-08  5.39D-12   726.1
+ d= 0,ls=0.0,diis     1   -156.3731321883 -2.76D+02  3.10D-06  2.19D-08   118.1
+ d= 0,ls=0.0,diis     2   -156.3731321923 -3.94D-09  1.87D-06  4.55D-09   118.2
 
 
-         Total DFT energy =     -156.363800331258
-      One electron energy =     -445.727227882368
-           Coulomb energy =      194.135595888203
-    Exchange-Corr. energy =      -24.594943209391
- Nuclear repulsion energy =      119.822774872299
+         Total DFT energy =     -156.373132192257
+      One electron energy =     -444.618857623170
+           Coulomb energy =      193.574976347371
+    Exchange-Corr. energy =      -24.589973045537
+ Nuclear repulsion energy =      119.260722129080
 
- Numeric. integr. density =       31.999984496533
+ Numeric. integr. density =       31.999994726340
 
-     Total iterative time =      2.6s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009979D+01
-              MO Center=  1.3D+00, -6.5D-01,  3.4D-01, r^2= 3.1D-02
+ Vector    1  Occ=2.000000D+00  E=-1.013005D+01
+              MO Center=  1.7D-01, -1.7D-01,  9.9D-02, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985134   6 C  s         
+    10      0.985521   2 C  s                11      0.109947   2 C  s         
+    15     -0.094836   2 C  s                30      0.033002   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.076445D-01
-              MO Center=  6.0D-02,  5.0D-02,  3.6D-02, r^2= 1.8D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011294D+01
+              MO Center= -8.0D-01, -2.7D-01, -5.8D-02, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.338589   2 C  s                45      0.251364  10 C  s         
-     6      0.223383   1 C  s                30      0.188545   6 C  s         
-    11      0.168977   2 C  s                10     -0.162009   2 C  s         
+     1      0.834595   1 C  s                40     -0.526094  10 C  s         
+     2      0.096456   1 C  s                 6     -0.084274   1 C  s         
+    41     -0.061934  10 C  s                45      0.057021  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.909629D-01
-              MO Center= -7.4D-01, -1.1D-01,  2.0D-03, r^2= 2.6D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011238D+01
+              MO Center= -2.0D-01,  5.8D-01, -4.3D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.535198   1 C  s                45     -0.355329  10 C  s         
-     1     -0.175583   1 C  s                 2      0.166310   1 C  s         
+    40      0.833945  10 C  s                 1      0.525081   1 C  s         
+    41      0.093936  10 C  s                45     -0.075434  10 C  s         
+     2      0.058019   1 C  s                 6     -0.043798   1 C  s         
+    10      0.027152   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.770825D-01
-              MO Center=  4.9D-01,  1.5D-01,  2.5D-02, r^2= 2.6D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010178D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.3D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.411515   6 C  s                45     -0.402526  10 C  s         
-    26      0.168573   6 C  s                25     -0.160893   6 C  s         
+    25      0.985080   6 C  s                26      0.106419   6 C  s         
+    30     -0.080873   6 C  s                15      0.025126   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.170830D-01
-              MO Center=  3.7D-01, -1.5D-01,  1.2D-01, r^2= 3.5D+00
+ Vector    5  Occ=2.000000D+00  E=-8.029763D-01
+              MO Center=  1.1D-01, -1.4D-01,  5.6D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.476341   2 C  s                30     -0.286082   6 C  s         
-    45     -0.199407  10 C  s                 6     -0.185659   1 C  s         
-    27     -0.183636   6 C  px               43     -0.155935  10 C  py        
+    15      0.333042   2 C  s                 6      0.240467   1 C  s         
+    45      0.239184  10 C  s                30      0.198396   6 C  s         
+    11      0.171714   2 C  s                10     -0.162020   2 C  s         
+    26      0.113234   6 C  s                25     -0.102569   6 C  s         
+     1     -0.099783   1 C  s                40     -0.099910  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.524445D-01
-              MO Center=  3.6D-01, -1.6D-01,  1.5D-01, r^2= 3.3D+00
+ Vector    6  Occ=2.000000D+00  E=-6.902621D-01
+              MO Center= -4.8D-01,  7.5D-02, -2.0D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.251846   6 C  py               34     -0.164940   7 H  s         
-     3     -0.162858   1 C  px               32      0.158794   6 C  py        
+     6      0.475121   1 C  s                45     -0.448151  10 C  s         
+     1     -0.155719   1 C  s                 2      0.147242   1 C  s         
+    40      0.146800  10 C  s                41     -0.138602  10 C  s         
+    13     -0.106114   2 C  py               23      0.095176   5 H  s         
+    51     -0.091468  12 H  s                19      0.087739   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.435982D-01
-              MO Center=  6.6D-02, -2.3D-02,  9.7D-02, r^2= 3.5D+00
+ Vector    7  Occ=2.000000D+00  E=-6.786321D-01
+              MO Center=  4.3D-01, -2.1D-01,  1.6D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.207394   1 C  py               27      0.199954   6 C  px        
-    42     -0.161480  10 C  px               12     -0.160262   2 C  px        
-    23     -0.154227   5 H  s                43     -0.153106  10 C  py        
-     8      0.150002   1 C  py        
+    30      0.416689   6 C  s                45     -0.313450  10 C  s         
+     6     -0.268835   1 C  s                26      0.172907   6 C  s         
+    25     -0.163970   6 C  s                12      0.158610   2 C  px        
+    40      0.102395  10 C  s                41     -0.098361  10 C  s         
+    34      0.095203   7 H  s                36      0.094436   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.347309D-01
-              MO Center= -4.7D-01,  4.1D-01, -2.4D-01, r^2= 2.8D+00
+ Vector    8  Occ=2.000000D+00  E=-5.207773D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.250156  10 C  pz               48      0.179067  10 C  pz        
-    38     -0.178024   9 H  s                 5      0.176613   1 C  pz        
-    39     -0.159599   9 H  s         
+    15      0.463733   2 C  s                30     -0.282876   6 C  s         
+     6     -0.187701   1 C  s                45     -0.184922  10 C  s         
+    27     -0.177343   6 C  px                3      0.140136   1 C  px        
+    43     -0.140261  10 C  py               11      0.138812   2 C  s         
+    10     -0.134494   2 C  s                34     -0.127283   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.861889D-01
-              MO Center= -9.2D-01,  4.9D-02, -2.7D-01, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.515071D-01
+              MO Center=  4.4D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.307964   1 C  pz                9      0.246161   1 C  pz        
-    19     -0.206863   3 H  s                44     -0.198614  10 C  pz        
-    20     -0.194741   3 H  s                48     -0.158092  10 C  pz        
-    38      0.151704   9 H  s         
+    28      0.216651   6 C  py                3     -0.174617   1 C  px        
+    13      0.159052   2 C  py               34     -0.146892   7 H  s         
+    32      0.139943   6 C  py               36      0.139888   8 H  s         
+    27      0.137942   6 C  px               12      0.121120   2 C  px        
+    42      0.121387  10 C  px               35     -0.118526   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.719362D-01
-              MO Center= -3.2D-01, -3.9D-01,  2.4D-01, r^2= 3.7D+00
+ Vector   10  Occ=2.000000D+00  E=-4.437787D-01
+              MO Center=  1.6D-01, -1.9D-01,  1.0D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.221171   1 C  py               27     -0.203598   6 C  px        
-     3     -0.189420   1 C  px                8      0.178650   1 C  py        
-    23     -0.175276   5 H  s                21      0.166914   4 H  s         
-    22      0.163946   4 H  s                24     -0.162125   5 H  s         
-    36     -0.153943   8 H  s                37     -0.152352   8 H  s         
+     4      0.197337   1 C  py               12     -0.187990   2 C  px        
+    27      0.186905   6 C  px               42     -0.186889  10 C  px        
+    23     -0.153613   5 H  s                51     -0.147552  12 H  s         
+     8      0.141260   1 C  py               46     -0.137353  10 C  px        
+    30      0.124984   6 C  s                16     -0.124263   2 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.616226D-01
-              MO Center=  9.3D-02,  7.3D-01, -9.3D-02, r^2= 2.9D+00
+ Vector   11  Occ=2.000000D+00  E=-4.299563D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.0D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.278102  10 C  px               12     -0.236357   2 C  px        
-    46      0.229579  10 C  px               51      0.184758  12 H  s         
-    52      0.183979  12 H  s                 3      0.171589   1 C  px        
-    27      0.161816   6 C  px               50     -0.160318  11 H  s         
-    49     -0.152207  11 H  s         
+     5      0.211611   1 C  pz               44      0.211473  10 C  pz        
+     9      0.155682   1 C  pz               48      0.156186  10 C  pz        
+    38     -0.139767   9 H  s                19     -0.138763   3 H  s         
+    21      0.135478   4 H  s                14      0.134667   2 C  pz        
+    49      0.134316  11 H  s                 4      0.128725   1 C  py        
 
- Vector   15  Occ=2.000000D+00  E=-3.309135D-01
-              MO Center=  1.9D-01, -5.5D-02,  8.6D-02, r^2= 3.1D+00
+ Vector   12  Occ=2.000000D+00  E=-3.841694D-01
+              MO Center= -7.3D-01,  2.6D-01, -3.9D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.277153   2 C  py               43     -0.237893  10 C  py        
-    17      0.190240   2 C  py               47     -0.183675  10 C  py        
-     4     -0.172068   1 C  py               28     -0.167877   6 C  py        
-    35      0.163680   7 H  s                 3     -0.158665   1 C  px        
-    44      0.151637  10 C  pz        
+     5      0.239267   1 C  pz               44     -0.235069  10 C  pz        
+     9      0.191448   1 C  pz               48     -0.187822  10 C  pz        
+    38      0.166741   9 H  s                19     -0.164078   3 H  s         
+    21      0.158797   4 H  s                49     -0.156099  11 H  s         
+    39      0.151671   9 H  s                20     -0.148931   3 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.383997D-01
-              MO Center=  5.6D-01, -2.7D-01,  1.9D-01, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.691887D-01
+              MO Center=  5.3D-02, -9.4D-02,  3.7D-02, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.366405   6 C  pz               29      0.338799   6 C  pz        
-    18      0.314772   2 C  pz               14      0.298318   2 C  pz        
+    42      0.245259  10 C  px                4      0.196015   1 C  py        
+    46      0.192995  10 C  px               51      0.174626  12 H  s         
+    23     -0.173360   5 H  s                24     -0.163978   5 H  s         
+    52      0.164751  12 H  s                 8      0.154593   1 C  py        
+    28     -0.153903   6 C  py                5     -0.129609   1 C  pz        
 
- Vector   17  Occ=0.000000D+00  E= 3.265272D-02
-              MO Center=  4.4D-01, -2.7D-01,  1.7D-01, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.650483D-01
+              MO Center= -8.0D-02, -2.4D-02, -3.9D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.606714   6 C  pz               18      0.580562   2 C  pz        
-    20      0.394481   3 H  s                14      0.357877   2 C  pz        
-    39      0.345516   9 H  s                29     -0.317952   6 C  pz        
-    17      0.180335   2 C  py               32     -0.169154   6 C  py        
-     6     -0.156159   1 C  s                 9      0.150049   1 C  pz        
+    12      0.228876   2 C  px               27     -0.205828   6 C  px        
+     3     -0.203629   1 C  px               42     -0.180493  10 C  px        
+     7     -0.157211   1 C  px               46     -0.154573  10 C  px        
+    16      0.143971   2 C  px               50      0.115231  11 H  s         
+    31     -0.113210   6 C  px               22      0.110969   4 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.171943D-01
-              MO Center= -3.3D-01,  2.5D-01, -9.1D-02, r^2= 6.0D+00
+ Vector   15  Occ=2.000000D+00  E=-3.342867D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.251696   1 C  s                45      1.169016  10 C  s         
-    22     -0.720058   4 H  s                50     -0.651297  11 H  s         
-    52     -0.633597  12 H  s                24     -0.624687   5 H  s         
-    30      0.611822   6 C  s                39     -0.611787   9 H  s         
-    20     -0.582443   3 H  s                37     -0.570701   8 H  s         
+    13      0.227388   2 C  py               43     -0.219158  10 C  py        
+     3     -0.203758   1 C  px               47     -0.171213  10 C  py        
+    12      0.157359   2 C  px                7     -0.156121   1 C  px        
+    17      0.156683   2 C  py               35      0.153609   7 H  s         
+    37     -0.153969   8 H  s                 4     -0.151142   1 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.584634D-01
-              MO Center=  3.2D-03,  5.1D-01, -3.4D-02, r^2= 5.6D+00
+ Vector   16  Occ=2.000000D+00  E=-2.416083D-01
+              MO Center=  5.9D-01, -3.7D-01,  2.9D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.918229  12 H  s                46     -0.812462  10 C  px        
-    37      0.703522   8 H  s                50     -0.701858  11 H  s         
-    22     -0.677037   4 H  s                24      0.664585   5 H  s         
-    39     -0.588257   9 H  s                30     -0.512320   6 C  s         
-     7     -0.500358   1 C  px                8      0.465899   1 C  py        
+    33      0.325855   6 C  pz               29      0.300503   6 C  pz        
+    18      0.267006   2 C  pz               14      0.262758   2 C  pz        
+    32      0.185093   6 C  py               28      0.171363   6 C  py        
+    13      0.155806   2 C  py               17      0.154835   2 C  py        
+    20      0.126536   3 H  s                39      0.126976   9 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.687737D-01
-              MO Center=  3.4D-01, -6.4D-01,  3.1D-01, r^2= 5.1D+00
+ Vector   17  Occ=0.000000D+00  E= 3.554689D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.145406   7 H  s                32      0.774588   6 C  py        
-    24      0.742924   5 H  s                37     -0.736668   8 H  s         
-     8      0.665174   1 C  py               50      0.442149  11 H  s         
-    22     -0.418454   4 H  s                 6      0.376987   1 C  s         
-    52     -0.351443  12 H  s                17      0.320886   2 C  py        
+    33     -0.549379   6 C  pz               18      0.522497   2 C  pz        
+    14      0.319223   2 C  pz               32     -0.314039   6 C  py        
+    17      0.311500   2 C  py               29     -0.293957   6 C  pz        
+    39      0.276311   9 H  s                20      0.273388   3 H  s         
+    22     -0.249959   4 H  s                50     -0.243189  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.802930D-01
-              MO Center= -5.6D-03, -2.0D-01, -1.7D-01, r^2= 5.8D+00
+ Vector   18  Occ=0.000000D+00  E= 1.199992D-01
+              MO Center= -1.9D-01,  2.7D-02, -1.1D-01, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.082803   6 C  s                37     -0.849859   8 H  s         
-    20      0.819116   3 H  s                 6     -0.749860   1 C  s         
-    24      0.713141   5 H  s                39      0.667597   9 H  s         
-    50     -0.642904  11 H  s                35     -0.572163   7 H  s         
-     8      0.555279   1 C  py               48      0.477452  10 C  pz        
+     6      1.244296   1 C  s                45      1.231871  10 C  s         
+    52     -0.695377  12 H  s                24     -0.681531   5 H  s         
+    30      0.660855   6 C  s                22     -0.635250   4 H  s         
+    20     -0.626025   3 H  s                50     -0.627843  11 H  s         
+    39     -0.617198   9 H  s                37     -0.537714   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.835503D-01
-              MO Center= -7.2D-01,  3.8D-01, -3.7D-01, r^2= 5.6D+00
+ Vector   19  Occ=0.000000D+00  E= 1.580795D-01
+              MO Center= -1.7D-01,  1.6D-01, -1.6D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.674016   1 C  s                45     -1.637488  10 C  s         
-    39      1.078595   9 H  s                22     -0.868277   4 H  s         
-    20     -0.720513   3 H  s                52      0.694939  12 H  s         
-    24     -0.673927   5 H  s                50      0.518629  11 H  s         
-    48      0.411806  10 C  pz                7     -0.271767   1 C  px        
+    52      0.824257  12 H  s                46     -0.807444  10 C  px        
+    24      0.745688   5 H  s                50     -0.685294  11 H  s         
+    39     -0.667183   9 H  s                22     -0.652152   4 H  s         
+    20     -0.607334   3 H  s                37      0.536504   8 H  s         
+     8      0.508071   1 C  py                7     -0.445067   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.026207D-01
-              MO Center= -1.6D-01, -2.9D-01,  1.3D-01, r^2= 5.9D+00
+ Vector   20  Occ=0.000000D+00  E= 1.662350D-01
+              MO Center=  5.3D-01, -5.1D-01,  3.7D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.317736   6 C  s                20     -0.889777   3 H  s         
-     9     -0.875100   1 C  pz               35     -0.845326   7 H  s         
-    22      0.761921   4 H  s                45     -0.745155  10 C  s         
-    37     -0.653696   8 H  s                52      0.570104  12 H  s         
-    50      0.510667  11 H  s                24      0.505076   5 H  s         
+    35      1.012557   7 H  s                37     -0.898427   8 H  s         
+    32      0.661776   6 C  py               24      0.573487   5 H  s         
+     6      0.552066   1 C  s                45     -0.551645  10 C  s         
+     8      0.528270   1 C  py               52     -0.429380  12 H  s         
+    20     -0.414738   3 H  s                22     -0.416333   4 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.079573D-01
-              MO Center= -6.7D-01,  6.7D-01, -3.9D-01, r^2= 4.7D+00
+ Vector   21  Occ=0.000000D+00  E= 1.834264D-01
+              MO Center= -5.9D-01,  1.2D-01, -2.8D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.076280  11 H  s                39     -1.017297   9 H  s         
-    20      0.931320   3 H  s                48     -0.907578  10 C  pz        
-     9      0.795793   1 C  pz               22     -0.622813   4 H  s         
-    45     -0.578633  10 C  s                52      0.526615  12 H  s         
-    47     -0.448361  10 C  py               24     -0.395256   5 H  s         
+     6      1.670469   1 C  s                45     -1.601088  10 C  s         
+    24     -0.863463   5 H  s                52      0.777980  12 H  s         
+    39      0.773882   9 H  s                20     -0.768274   3 H  s         
+    22     -0.739081   4 H  s                50      0.727901  11 H  s         
+     7     -0.306570   1 C  px               47     -0.299724  10 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.326376D-01
-              MO Center=  5.9D-02,  5.5D-02,  2.2D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.934706D-01
+              MO Center=  8.6D-01, -5.1D-01,  2.8D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.958099   5 H  s                52     -0.957598  12 H  s         
-    46      0.847288  10 C  px               35     -0.836967   7 H  s         
-     8      0.795995   1 C  py               22     -0.764688   4 H  s         
-    50      0.726964  11 H  s                15     -0.650876   2 C  s         
-    37      0.644126   8 H  s                45      0.584967  10 C  s         
+    30      1.678655   6 C  s                35     -1.010239   7 H  s         
+    37     -0.984411   8 H  s                45     -0.827274  10 C  s         
+    52      0.670187  12 H  s                 6     -0.663696   1 C  s         
+    24      0.647179   5 H  s                39      0.534385   9 H  s         
+    20      0.401383   3 H  s                 8      0.369152   1 C  py        
 
- Vector   26  Occ=0.000000D+00  E= 2.565530D-01
-              MO Center= -3.5D-01,  8.4D-02, -5.8D-02, r^2= 3.7D+00
+ Vector   23  Occ=0.000000D+00  E= 1.981741D-01
+              MO Center= -6.0D-01,  1.1D-01, -1.4D-01, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.805015   2 C  s                 6     -1.126836   1 C  s         
-     7     -1.055421   1 C  px               45     -1.019279  10 C  s         
-    47      0.995607  10 C  py               30     -0.740445   6 C  s         
-    16     -0.636588   2 C  px               52     -0.452989  12 H  s         
-    46      0.449974  10 C  px                8     -0.445313   1 C  py        
+    22     -0.911591   4 H  s                20      0.898597   3 H  s         
+    50     -0.861262  11 H  s                 9      0.854478   1 C  pz        
+    30     -0.762871   6 C  s                39      0.753655   9 H  s         
+    48      0.730595  10 C  pz               35      0.477339   7 H  s         
+    47      0.440508  10 C  py                8      0.409011   1 C  py        
 
- Vector   27  Occ=0.000000D+00  E= 3.437483D-01
-              MO Center=  2.8D-01,  3.4D-02,  3.7D-02, r^2= 4.8D+00
+ Vector   24  Occ=0.000000D+00  E= 2.041775D-01
+              MO Center= -8.7D-01,  4.2D-01, -5.1D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.856175   2 C  py               32     -1.300686   6 C  py        
-    47      1.263438  10 C  py               16      1.234143   2 C  px        
-     7      1.223573   1 C  px               37      1.179322   8 H  s         
-    45     -1.169316  10 C  s                35     -1.039401   7 H  s         
-     6      1.023158   1 C  s                31     -0.587860   6 C  px        
+    50      1.034373  11 H  s                39     -1.021559   9 H  s         
+    20      0.964892   3 H  s                22     -0.945123   4 H  s         
+    48     -0.812994  10 C  pz                9      0.768239   1 C  pz        
+    47     -0.520360  10 C  py                8      0.449634   1 C  py        
+    44     -0.209558  10 C  pz                5      0.200248   1 C  pz        
 
- Vector   28  Occ=0.000000D+00  E= 4.192300D-01
-              MO Center=  1.0D+00, -5.1D-01,  2.9D-01, r^2= 3.3D+00
+ Vector   25  Occ=0.000000D+00  E= 2.353986D-01
+              MO Center=  2.6D-01, -1.2D-01,  1.0D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.930344   6 C  s                16      2.721683   2 C  px        
-    31      2.442614   6 C  px               15      2.278594   2 C  s         
-    17     -1.359605   2 C  py               32     -1.317838   6 C  py        
-     8      0.907316   1 C  py               46     -0.768033  10 C  px        
-    52      0.586049  12 H  s                 6      0.553753   1 C  s         
+    52     -1.077335  12 H  s                24      1.029808   5 H  s         
+    46      0.880118  10 C  px               37      0.763889   8 H  s         
+    35     -0.716303   7 H  s                 8      0.602355   1 C  py        
+    22     -0.536241   4 H  s                 7     -0.516258   1 C  px        
+    50      0.506933  11 H  s                32     -0.481886   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.527813D-01
-              MO Center= -4.5D-01,  1.6D-01, -4.0D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.492214D-01
+              MO Center= -2.4D-01,  6.9D-03, -1.1D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.579904   1 C  py               46     -0.495626  10 C  px        
-     4     -0.465734   1 C  py               42      0.403088  10 C  px        
-    47     -0.398808  10 C  py               27     -0.380553   6 C  px        
-    23      0.370932   5 H  s                51      0.335539  12 H  s         
-    31      0.292482   6 C  px                7     -0.290744   1 C  px        
+    15      2.847977   2 C  s                 6     -1.123656   1 C  s         
+    45     -1.058520  10 C  s                47      0.927747  10 C  py        
+     7     -0.921488   1 C  px               30     -0.687220   6 C  s         
+    16     -0.601376   2 C  px                8     -0.592284   1 C  py        
+    48     -0.514026  10 C  pz               18     -0.310887   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.449580D-01
+              MO Center=  2.6D-01, -2.0D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.806781   2 C  py                7      1.303503   1 C  px        
+    16      1.268172   2 C  px               32     -1.145619   6 C  py        
+     6      1.124784   1 C  s                37      1.113231   8 H  s         
+    45     -1.116208  10 C  s                47      1.113963  10 C  py        
+    35     -1.091895   7 H  s                18     -0.799916   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.361379D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.857210   6 C  s                16     -2.560233   2 C  px        
+    31     -2.385927   6 C  px               15     -2.327886   2 C  s         
+    18     -1.232691   2 C  pz               17      1.201981   2 C  py        
+    32      1.156617   6 C  py               33     -1.138726   6 C  pz        
+     8     -0.845453   1 C  py               46      0.813388  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.488299D-01
+              MO Center= -3.7D-01,  8.7D-02, -1.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.624130  10 C  px                8      0.575761   1 C  py        
+    42      0.470304  10 C  px                4     -0.449893   1 C  py        
+     9     -0.365461   1 C  pz               23      0.366302   5 H  s         
+    51      0.358506  12 H  s                27     -0.299305   6 C  px        
+     5      0.270200   1 C  pz               47     -0.264750  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.919876D-01
+              MO Center= -9.7D-02, -2.3D-01,  5.3D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.938508   1 C  px               32     -0.606681   6 C  py        
+     3     -0.600905   1 C  px               47      0.585290  10 C  py        
+    31     -0.416446   6 C  px               46     -0.414341  10 C  px        
+    48     -0.414072  10 C  pz               43     -0.387882  10 C  py        
+    16      0.367130   2 C  px               17      0.336192   2 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.017647D-01
+              MO Center=  3.4D-01, -2.5D-01,  1.5D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.565960   6 C  pz                9      0.533979   1 C  pz        
+    33      0.486010   6 C  pz               14     -0.456138   2 C  pz        
+    47      0.455267  10 C  py               48      0.407022  10 C  pz        
+    13     -0.289619   2 C  py                5     -0.267907   1 C  pz        
+    32      0.266615   6 C  py               28     -0.260679   6 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.104334D-01
+              MO Center= -8.6D-03,  1.4D-01, -9.0D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.843931   2 C  px               47     -0.842133  10 C  py        
+    15     -0.716999   2 C  s                 7      0.680253   1 C  px        
+     8      0.595308   1 C  py               48      0.585476  10 C  pz        
+    43      0.550132  10 C  py                3     -0.509801   1 C  px        
+    30     -0.500756   6 C  s                18      0.467745   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.678477D-01
+              MO Center= -3.7D-01,  8.1D-02, -1.4D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.883325   1 C  pz               48     -0.880688  10 C  pz        
+     8      0.535675   1 C  py               44      0.520527  10 C  pz        
+     5     -0.515260   1 C  pz               47     -0.511832  10 C  py        
+    19      0.330085   3 H  s                38     -0.329091   9 H  s         
+     4     -0.317721   1 C  py               21     -0.316919   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.127902D-01
+              MO Center=  7.2D-01, -4.1D-01,  3.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.830922   6 C  pz               29     -0.723368   6 C  pz        
+    32      0.495565   6 C  py               18     -0.451031   2 C  pz        
+    28     -0.433265   6 C  py               14      0.403491   2 C  pz        
+    17     -0.327020   2 C  py               13      0.254297   2 C  py        
+    38     -0.249818   9 H  s                19     -0.243685   3 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.419423D-01
+              MO Center=  3.5D-02, -1.4D-01,  4.7D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.039163   2 C  py               47      0.805905  10 C  py        
+     7      0.671780   1 C  px               13     -0.637787   2 C  py        
+    16      0.636762   2 C  px                8      0.491045   1 C  py        
+    48     -0.475833  10 C  pz               18     -0.456646   2 C  pz        
+    23      0.390003   5 H  s                34      0.377387   7 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.494454D-01
+              MO Center=  1.2D+00, -6.7D-01,  6.0D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.675922   8 H  s                31      0.662030   6 C  px        
+    34     -0.577578   7 H  s                 7      0.507747   1 C  px        
+    30      0.506306   6 C  s                12     -0.482272   2 C  px        
+    27     -0.471170   6 C  px               46      0.336246  10 C  px        
+    33      0.309733   6 C  pz               32     -0.265928   6 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 9.002154D-01
+              MO Center= -9.9D-02, -1.8D-03, -3.2D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.733388   2 C  px               30     -1.435701   6 C  s         
+    18      1.144005   2 C  pz               46     -1.090645  10 C  px        
+     9     -0.827300   1 C  pz                6      0.802818   1 C  s         
+    45      0.779094  10 C  s                 8      0.726880   1 C  py        
+    17     -0.661543   2 C  py               24      0.593217   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.305920D-01
+              MO Center= -1.3D-01, -2.2D-02, -8.6D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.165703  10 C  pz                9      1.087857   1 C  pz        
+    18     -1.050499   2 C  pz                8      0.904204   1 C  py        
+    17     -0.869375   2 C  py               47      0.744301  10 C  py        
+    16      0.641371   2 C  px               50     -0.618527  11 H  s         
+    22     -0.611147   4 H  s                46     -0.530155  10 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 9.727153D-01
+              MO Center= -5.6D-01,  1.8D-01, -3.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.959081   2 C  px               30     -0.770914   6 C  s         
+    18      0.509574   2 C  pz               38      0.496987   9 H  s         
+    19      0.491997   3 H  s                46     -0.493500  10 C  px        
+    21      0.487277   4 H  s                49      0.487972  11 H  s         
+    17     -0.469467   2 C  py                8      0.463618   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.938209D-01
+              MO Center=  1.2D-01, -1.3D-01,  3.4D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.322443  10 C  px               17     -1.051959   2 C  py        
+     8      0.925972   1 C  py               52     -0.775500  12 H  s         
+    24      0.770289   5 H  s                16     -0.761737   2 C  px        
+     9     -0.719128   1 C  pz                6     -0.711654   1 C  s         
+    35      0.705881   7 H  s                37     -0.702432   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043588D+00
+              MO Center= -7.2D-01,  2.3D-01, -3.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.697147   3 H  s                18      0.683030   2 C  pz        
+    39      0.640646   9 H  s                50     -0.636515  11 H  s         
+    22     -0.604105   4 H  s                19     -0.581639   3 H  s         
+    38     -0.567616   9 H  s                21      0.552033   4 H  s         
+    49      0.550343  11 H  s                14     -0.384064   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.052885D+00
+              MO Center=  9.1D-01, -5.4D-01,  4.8D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.455278   6 C  py               35      1.311686   7 H  s         
+    37     -1.288708   8 H  s                31      0.948662   6 C  px        
+    46     -0.768416  10 C  px               28     -0.724841   6 C  py        
+    33     -0.619872   6 C  pz                8     -0.566020   1 C  py        
+    24     -0.510989   5 H  s                22      0.500331   4 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077566D+00
+              MO Center= -9.7D-01,  3.7D-01, -5.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.991768   3 H  s                39     -0.996671   9 H  s         
+    50      0.931393  11 H  s                22     -0.918581   4 H  s         
+    38      0.616787   9 H  s                19     -0.603146   3 H  s         
+     9      0.590864   1 C  pz               48     -0.571545  10 C  pz        
+    49     -0.560118  11 H  s                21      0.550812   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.086590D+00
+              MO Center= -1.1D-01, -1.2D-01,  4.3D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.794866   5 H  s                51     -0.743723  12 H  s         
+    24     -0.611354   5 H  s                32     -0.580126   6 C  py        
+    52      0.548459  12 H  s                17     -0.502332   2 C  py        
+    46      0.442004  10 C  px               31     -0.432111   6 C  px        
+    16     -0.402127   2 C  px                7     -0.386218   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110422D+00
+              MO Center=  3.3D-01, -1.9D-01,  1.4D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.938204   5 H  s                52      0.940261  12 H  s         
+    51     -0.779966  12 H  s                23     -0.740643   5 H  s         
+    31      0.671162   6 C  px               37     -0.649661   8 H  s         
+    35     -0.606198   7 H  s                27     -0.414178   6 C  px        
+    30      0.391162   6 C  s                 6     -0.343044   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.145539D+00
+              MO Center= -6.6D-01,  3.0D-01, -3.7D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.852743  12 H  s                 8      0.800413   1 C  py        
+    24      0.776128   5 H  s                47      0.758024  10 C  py        
+    46      0.635143  10 C  px               45      0.569750  10 C  s         
+     6     -0.544682   1 C  s                21     -0.491450   4 H  s         
+    49      0.490800  11 H  s                19     -0.488053   3 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167266D+00
+              MO Center=  2.4D-01, -2.1D-01,  1.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.738296   2 C  px               30     -1.655432   6 C  s         
+    31      1.392858   6 C  px               17     -1.336073   2 C  py        
+    18      1.336988   2 C  pz               35     -0.724875   7 H  s         
+    37     -0.722897   8 H  s                15      0.715036   2 C  s         
+    45      0.686894  10 C  s                 6      0.681400   1 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.423523D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.288471   6 C  s                26     -1.248513   6 C  s         
+    11     -0.930917   2 C  s                15      0.905036   2 C  s         
+    16     -0.797973   2 C  px               37     -0.612894   8 H  s         
+    35     -0.599548   7 H  s                 2     -0.540906   1 C  s         
+    41     -0.543125  10 C  s                45      0.522417  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.513313D+00
+              MO Center=  6.4D-01, -4.1D-01,  3.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.095453   2 C  py               16      2.186191   2 C  px        
+    32     -2.193071   6 C  py               31     -1.447798   6 C  px        
+    45     -1.412569  10 C  s                 6      1.352688   1 C  s         
+    18     -1.355940   2 C  pz               33      0.977514   6 C  pz        
+     7      0.865754   1 C  px               35     -0.755646   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742392D+00
+              MO Center=  4.5D-01, -2.7D-01,  1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.731537   6 C  s                 6     -1.939101   1 C  s         
+    45     -1.866495  10 C  s                15     -1.796896   2 C  s         
+    16     -1.704282   2 C  px               26     -1.312411   6 C  s         
+    41      0.954119  10 C  s                 2      0.930102   1 C  s         
+    31     -0.928320   6 C  px               18     -0.753566   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.912086D+00
+              MO Center=  4.2D-02, -8.7D-02,  1.8D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.938590   2 C  s                45     -2.729321  10 C  s         
+     6     -2.646686   1 C  s                30     -2.177812   6 C  s         
+    11     -1.622679   2 C  s                41      0.969928  10 C  s         
+     2      0.944161   1 C  s                 7     -0.605385   1 C  px        
+    31      0.572327   6 C  px               52      0.501174  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034711D+00
+              MO Center= -5.2D-01,  1.4D-01, -2.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.094629   1 C  s                45     -4.008184  10 C  s         
+    17      2.222885   2 C  py               16      1.605423   2 C  px        
+     2     -1.505607   1 C  s                41      1.477154  10 C  s         
+    18     -0.972410   2 C  pz               32     -0.870459   6 C  py        
+     7      0.760179   1 C  px               47      0.716229  10 C  py        
 
 
  center of mass
  --------------
- x =   0.01558811 y =   0.01021822 z =   0.09915714
+ x =   0.16475139 y =  -0.23916960 z =   0.08372481
 
  moments of inertia (a.u.)
  ------------------
-         201.301504379143         -13.787267388580          -9.577785904715
-         -13.787267388580         225.662611211203          49.982736794043
-          -9.577785904715          49.982736794043         370.028235746949
+         216.009701262858         -22.633356808725         -23.764730219917
+         -22.633356808725         251.051826067085          78.987351198189
+         -23.764730219917          78.987351198189         341.376052516509
 
      Multipole analysis of the density
      ---------------------------------
@@ -103399,19 +177258,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.172960      0.243205      0.243205     -0.659370
-     1   0 1 0      0.039277     -0.392277     -0.392277      0.823830
-     1   0 0 1     -0.165230     -1.208566     -1.208566      2.251902
+     1   1 0 0     -0.160076     -2.134286     -2.134286      4.108496
+     1   0 1 0      0.068689      3.582682      3.582682     -7.096675
+     1   0 0 1     -0.097228     -1.052059     -1.052059      2.006891
 
-     2   2 0 0    -19.037789    -73.338193    -73.338193    127.638596
-     2   1 1 0      0.234973     -4.736410     -4.736410      9.707794
-     2   1 0 1     -0.169059     -2.710693     -2.710693      5.252328
-     2   0 2 0    -19.175532    -66.215070    -66.215070    113.254608
-     2   0 1 1     -0.281340     15.459115     15.459115    -31.199571
-     2   0 0 2    -20.882191    -21.382426    -21.382426     21.882661
+     2   2 0 0    -19.108288    -70.925553    -70.925553    122.742817
+     2   1 1 0      0.283570     -6.954613     -6.954613     14.192797
+     2   1 0 1      0.184117     -7.198572     -7.198572     14.581261
+     2   0 2 0    -19.400013    -61.053539    -61.053539    102.707065
+     2   0 1 1     -0.800213     24.760843     24.760843    -50.321899
+     2   0 0 2    -20.396655    -32.040280    -32.040280     43.683906
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -103432,28 +177352,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.416783  -1.331371   0.303706   -0.001767   0.001468  -0.002497
-   2 C       0.159704  -0.057307   0.348924   -0.000728   0.002232   0.004065
-   3 H      -3.054184  -1.625381  -1.667349   -0.004186  -0.001245  -0.003678
-   4 H      -3.868582  -0.151612   1.207605   -0.002605   0.002005  -0.002216
-   5 H      -2.322868  -3.171853   1.228000    0.002864   0.001997  -0.001441
-   6 C       2.373188  -1.221922   0.639551    0.001075   0.002232  -0.004025
-   7 H       2.510427  -3.200612   1.149604   -0.002338   0.000866  -0.000299
-   8 H       4.102066  -0.163069   0.254574    0.000371   0.005720  -0.005740
-   9 H      -0.092761   2.080199  -2.738117    0.005157  -0.019249   0.007652
-  10 C       0.142319   2.567359  -0.739609    0.000934   0.000451   0.003413
-  11 H      -1.410296   3.731326  -0.015992    0.000784   0.001069   0.004582
-  12 H       1.926256   3.584278  -0.481851    0.000439   0.002454   0.000184
+   1 C      -2.244318  -1.567130   0.358011    0.000121   0.000292   0.000122
+   2 C       0.323595  -0.313627   0.188036   -0.000751   0.000103   0.000327
+   3 H      -2.943493  -1.998621  -1.546880    0.000685   0.000561   0.000314
+   4 H      -3.624178  -0.294081   1.241383   -0.000189   0.000007  -0.000471
+   5 H      -2.165984  -3.322312   1.445449   -0.000037   0.000203  -0.000262
+   6 C       2.411741  -1.314459   1.187994   -0.000455   0.000072   0.000417
+   7 H       2.400245  -3.100719   2.200024    0.001069  -0.000751  -0.000056
+   8 H       4.230969  -0.384186   0.996904   -0.000145   0.000119  -0.000570
+   9 H      -0.214049   1.806384  -3.249586    0.000262  -0.000305   0.000231
+  10 C       0.364971   2.144282  -1.285324   -0.000200  -0.000265   0.000338
+  11 H      -0.962542   3.517896  -0.477548    0.000381   0.000213  -0.000493
+  12 H       2.251594   2.984568  -1.295157   -0.000743  -0.000250   0.000103
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     8
- neb: final energy  -156.36380033125752     
+ neb: final energy  -156.37313219225661     
  neb: running bead                     9
 
                                  NWChem DFT Module
@@ -103463,6 +177383,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -103479,9 +177409,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -103510,7 +177440,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -103522,316 +177452,571 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    726.8
-   Time prior to 1st pass:    726.8
+   Time after variat. SCF:    118.5
+   Time prior to 1st pass:    118.5
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214733
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.914D+05 #integrals = 8.790D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1145156
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3713738820 -2.76D+02  2.23D-05  1.21D-06   727.4
- d= 0,ls=0.0,diis     2   -156.3713741643 -2.82D-07  6.11D-06  4.50D-08   727.7
- d= 0,ls=0.0,diis     3   -156.3713741660 -1.68D-09  2.86D-06  4.62D-08   728.0
- d= 0,ls=0.0,diis     4   -156.3713741718 -5.85D-09  4.15D-07  2.46D-10   728.2
- d= 0,ls=0.0,diis     5   -156.3713741718 -4.26D-12  2.15D-07  2.40D-10   728.5
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3713741719 -3.18D-11  3.89D-08  3.81D-12   728.8
- d= 0,ls=0.0,diis     7   -156.3713741719  1.71D-13  2.33D-08  3.50D-13   729.1
+ d= 0,ls=0.0,diis     1   -156.3732130547 -2.76D+02  1.72D-06  7.30D-09   118.5
+ d= 0,ls=0.0,diis     2   -156.3732130559 -1.17D-09  1.03D-06  1.34D-09   118.5
 
 
-         Total DFT energy =     -156.371374171871
-      One electron energy =     -444.848000590424
-           Coulomb energy =      193.689910155854
-    Exchange-Corr. energy =      -24.587686923298
- Nuclear repulsion energy =      119.374403185996
+         Total DFT energy =     -156.373213055857
+      One electron energy =     -444.583293504545
+           Coulomb energy =      193.557120187552
+    Exchange-Corr. energy =      -24.589496422504
+ Nuclear repulsion energy =      119.242456683640
 
- Numeric. integr. density =       31.999982335254
+ Numeric. integr. density =       31.999995387489
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.010141D+01
-              MO Center=  1.3D+00, -6.5D-01,  3.4D-01, r^2= 3.2D-02
+ Vector    1  Occ=2.000000D+00  E=-1.013006D+01
+              MO Center=  1.7D-01, -1.7D-01,  9.1D-02, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985103   6 C  s         
+    10      0.985519   2 C  s                11      0.109944   2 C  s         
+    15     -0.094833   2 C  s                30      0.033061   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.039862D-01
-              MO Center=  5.0D-02,  1.7D-02,  2.1D-02, r^2= 1.8D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011301D+01
+              MO Center= -6.6D-01, -7.5D-02, -1.5D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.333304   2 C  s                45      0.243835  10 C  s         
-     6      0.233717   1 C  s                30      0.197406   6 C  s         
-    11      0.171213   2 C  s                10     -0.162069   2 C  s         
+     1      0.773928   1 C  s                40     -0.611910  10 C  s         
+     2      0.089700   1 C  s                 6     -0.079017   1 C  s         
+    41     -0.071567  10 C  s                45      0.064692  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.899021D-01
-              MO Center= -6.7D-01,  6.7D-02, -7.2D-02, r^2= 2.8D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011249D+01
+              MO Center= -3.4D-01,  3.8D-01, -3.5D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.507178   1 C  s                45     -0.406812  10 C  s         
-     1     -0.166294   1 C  s                 2      0.157415   1 C  s         
+    40      0.773183  10 C  s                 1      0.610977   1 C  s         
+    41      0.086820  10 C  s                45     -0.069043  10 C  s         
+     2      0.067963   1 C  s                 6     -0.052455   1 C  s         
+    10      0.027843   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.783436D-01
-              MO Center=  4.2D-01,  3.4D-02,  3.8D-02, r^2= 2.8D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010171D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.3D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.414053   6 C  s                45     -0.360827  10 C  s         
-     6     -0.212581   1 C  s                26      0.171136   6 C  s         
-    25     -0.162587   6 C  s                12      0.157373   2 C  px        
+    25      0.985087   6 C  s                26      0.106426   6 C  s         
+    30     -0.080894   6 C  s                15      0.025137   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.187984D-01
-              MO Center=  3.9D-01, -1.8D-01,  1.1D-01, r^2= 3.5D+00
+ Vector    5  Occ=2.000000D+00  E=-8.028775D-01
+              MO Center=  1.2D-01, -1.4D-01,  5.5D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468589   2 C  s                30     -0.284211   6 C  s         
-    45     -0.190859  10 C  s                 6     -0.185442   1 C  s         
-    27     -0.183971   6 C  px               43     -0.154439  10 C  py        
+    15      0.333126   2 C  s                 6      0.240010   1 C  s         
+    45      0.239251  10 C  s                30      0.198715   6 C  s         
+    11      0.171766   2 C  s                10     -0.162047   2 C  s         
+    26      0.113522   6 C  s                25     -0.102828   6 C  s         
+     1     -0.099689   1 C  s                40     -0.099732  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.520426D-01
-              MO Center=  4.1D-01, -2.0D-01,  1.3D-01, r^2= 3.2D+00
+ Vector    6  Occ=2.000000D+00  E=-6.902738D-01
+              MO Center= -4.6D-01,  9.9D-02, -2.1D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.249066   6 C  py                3     -0.173568   1 C  px        
-    32      0.159412   6 C  py               34     -0.160030   7 H  s         
-    13      0.153510   2 C  py        
+     6      0.468987   1 C  s                45     -0.454611  10 C  s         
+     1     -0.153729   1 C  s                40      0.148977  10 C  s         
+     2      0.145350   1 C  s                41     -0.140748  10 C  s         
+    13     -0.108055   2 C  py               23      0.094309   5 H  s         
+    51     -0.092362  12 H  s                19      0.086318   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.431196D-01
-              MO Center=  8.0D-02, -6.3D-02,  7.2D-02, r^2= 3.4D+00
+ Vector    7  Occ=2.000000D+00  E=-6.785332D-01
+              MO Center=  4.1D-01, -2.4D-01,  1.8D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.217131   1 C  py               27      0.204532   6 C  px        
-    12     -0.177951   2 C  px               42     -0.171588  10 C  px        
-     8      0.156429   1 C  py               23     -0.155059   5 H  s         
+    30      0.416845   6 C  s                45     -0.303823  10 C  s         
+     6     -0.280017   1 C  s                26      0.172871   6 C  s         
+    25     -0.163956   6 C  s                12      0.159948   2 C  px        
+    40      0.099307  10 C  s                34      0.095109   7 H  s         
+    41     -0.095474  10 C  s                36      0.094701   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.311468D-01
-              MO Center= -6.2D-01,  4.2D-01, -2.4D-01, r^2= 2.7D+00
+ Vector    8  Occ=2.000000D+00  E=-5.207724D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.242766  10 C  pz                5      0.219135   1 C  pz        
-    48      0.178197  10 C  pz                9      0.160922   1 C  pz        
-    38     -0.156588   9 H  s         
+    15      0.463818   2 C  s                30     -0.283062   6 C  s         
+     6     -0.186910   1 C  s                45     -0.185348  10 C  s         
+    27     -0.176757   6 C  px               43     -0.140431  10 C  py        
+     3      0.139693   1 C  px               11      0.138854   2 C  s         
+    10     -0.134527   2 C  s                34     -0.126908   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.842909D-01
-              MO Center= -8.8D-01,  3.2D-01, -2.8D-01, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.516446D-01
+              MO Center=  4.4D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.282496   1 C  pz               44     -0.242768  10 C  pz        
-     9      0.226192   1 C  pz               48     -0.194088  10 C  pz        
-    19     -0.181684   3 H  s                20     -0.167749   3 H  s         
-    38      0.165309   9 H  s         
+    28      0.214383   6 C  py                3     -0.174120   1 C  px        
+    13      0.160705   2 C  py               34     -0.145302   7 H  s         
+    27      0.142928   6 C  px               36      0.141786   8 H  s         
+    32      0.138515   6 C  py               12      0.117289   2 C  px        
+    35     -0.117398   7 H  s                42      0.117741  10 C  px        
 
- Vector   13  Occ=2.000000D+00  E=-3.702217D-01
-              MO Center= -2.9D-01, -3.5D-01,  1.6D-01, r^2= 3.8D+00
+ Vector   10  Occ=2.000000D+00  E=-4.435819D-01
+              MO Center=  1.7D-01, -1.8D-01,  9.6D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.229865   1 C  py               23     -0.192442   5 H  s         
-     8      0.184908   1 C  py               24     -0.181188   5 H  s         
-    42      0.174047  10 C  px               27     -0.171615   6 C  px        
-     3     -0.158339   1 C  px        
+     4      0.196426   1 C  py               12     -0.191025   2 C  px        
+    42     -0.190620  10 C  px               27      0.183704   6 C  px        
+    23     -0.152191   5 H  s                51     -0.148987  12 H  s         
+     8      0.140583   1 C  py               46     -0.140083  10 C  px        
+    16     -0.126305   2 C  px               30      0.124835   6 C  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.638004D-01
-              MO Center=  8.5D-02,  5.7D-01, -1.1D-01, r^2= 3.0D+00
+ Vector   11  Occ=2.000000D+00  E=-4.298085D-01
+              MO Center= -5.7D-01,  1.9D-01, -2.9D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.259163  10 C  px               12      0.240385   2 C  px        
-    46     -0.216306  10 C  px                3     -0.182075   1 C  px        
-    27     -0.181984   6 C  px               51     -0.162069  12 H  s         
-    52     -0.157328  12 H  s                16      0.151244   2 C  px        
+     5      0.212489   1 C  pz               44      0.212183  10 C  pz        
+     9      0.156513   1 C  pz               48      0.156663  10 C  pz        
+    19     -0.137817   3 H  s                38     -0.138482   9 H  s         
+    21      0.136488   4 H  s                14      0.135003   2 C  pz        
+    49      0.135604  11 H  s                 4      0.127644   1 C  py        
 
- Vector   15  Occ=2.000000D+00  E=-3.335687D-01
-              MO Center=  2.1D-01, -9.4D-02,  7.3D-02, r^2= 3.1D+00
+ Vector   12  Occ=2.000000D+00  E=-3.842165D-01
+              MO Center= -7.3D-01,  2.6D-01, -3.8D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.258982   2 C  py               43     -0.242445  10 C  py        
-    47     -0.187947  10 C  py                3     -0.183540   1 C  px        
-    17      0.177759   2 C  py                4     -0.166997   1 C  py        
-    28     -0.162214   6 C  py               35      0.157847   7 H  s         
+     5      0.238017   1 C  pz               44     -0.236165  10 C  pz        
+     9      0.190501   1 C  pz               48     -0.188866  10 C  pz        
+    38      0.164417   9 H  s                19     -0.162454   3 H  s         
+    21      0.160525   4 H  s                49     -0.158748  11 H  s         
+    39      0.149553   9 H  s                20     -0.147521   3 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.410433D-01
-              MO Center=  5.4D-01, -2.7D-01,  1.7D-01, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.691478D-01
+              MO Center=  5.3D-02, -1.0D-01,  2.9D-02, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.364652   6 C  pz               29      0.336597   6 C  pz        
-    18      0.302634   2 C  pz               14      0.294552   2 C  pz        
+    42      0.244879  10 C  px                4      0.195513   1 C  py        
+    46      0.192760  10 C  px               51      0.174662  12 H  s         
+    23     -0.173776   5 H  s                24     -0.164378   5 H  s         
+    52      0.164979  12 H  s                 8      0.154214   1 C  py        
+    28     -0.154325   6 C  py                5     -0.131363   1 C  pz        
 
- Vector   17  Occ=0.000000D+00  E= 3.510557D-02
-              MO Center=  4.6D-01, -2.5D-01,  1.5D-01, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.648631D-01
+              MO Center= -8.4D-02, -3.4D-02, -4.3D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.611456   6 C  pz               18      0.580687   2 C  pz        
-    14      0.356595   2 C  pz               20      0.329069   3 H  s         
-    29     -0.325288   6 C  pz               39      0.308275   9 H  s         
-    22     -0.207288   4 H  s                17      0.196144   2 C  py        
-    50     -0.190224  11 H  s                32     -0.185647   6 C  py        
+    12      0.227834   2 C  px                3     -0.203940   1 C  px        
+    27     -0.204872   6 C  px               42     -0.179320  10 C  px        
+     7     -0.157718   1 C  px               46     -0.153620  10 C  px        
+    16      0.143324   2 C  px               31     -0.112735   6 C  px        
+    50      0.112507  11 H  s                14      0.111603   2 C  pz        
 
- Vector   18  Occ=0.000000D+00  E= 1.184652D-01
-              MO Center= -2.9D-01,  2.0D-01, -8.6D-02, r^2= 6.2D+00
+ Vector   15  Occ=2.000000D+00  E=-3.344338D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.252526   1 C  s                45      1.197822  10 C  s         
-    52     -0.676981  12 H  s                22     -0.665964   4 H  s         
-    24     -0.662818   5 H  s                30      0.652816   6 C  s         
-    50     -0.631633  11 H  s                20     -0.611998   3 H  s         
-    39     -0.603155   9 H  s                37     -0.557692   8 H  s         
+    13      0.227184   2 C  py               43     -0.220414  10 C  py        
+     3     -0.204725   1 C  px               47     -0.172257  10 C  py        
+    12      0.157936   2 C  px                7     -0.156790   1 C  px        
+    17      0.156695   2 C  py               35      0.153600   7 H  s         
+    37     -0.153789   8 H  s                 4     -0.149851   1 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.575035D-01
-              MO Center= -1.7D-01,  4.1D-01, -8.8D-02, r^2= 5.7D+00
+ Vector   16  Occ=2.000000D+00  E=-2.416599D-01
+              MO Center=  5.9D-01, -3.7D-01,  2.9D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52     -0.865671  12 H  s                46      0.824941  10 C  px        
-    22      0.688230   4 H  s                24     -0.687984   5 H  s         
-    50      0.688368  11 H  s                39      0.626875   9 H  s         
-    37     -0.610341   8 H  s                20      0.541565   3 H  s         
-     8     -0.519976   1 C  py                7      0.495800   1 C  px        
+    33      0.323379   6 C  pz               29      0.298413   6 C  pz        
+    18      0.265562   2 C  pz               14      0.262602   2 C  pz        
+    32      0.187825   6 C  py               28      0.173661   6 C  py        
+    13      0.155882   2 C  py               17      0.155979   2 C  py        
+    20      0.125803   3 H  s                39      0.126192   9 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.669672D-01
-              MO Center=  4.2D-01, -5.5D-01,  2.6D-01, r^2= 5.2D+00
+ Vector   17  Occ=0.000000D+00  E= 3.562024D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.057541   7 H  s                37     -0.855782   8 H  s         
-    32      0.747252   6 C  py               24      0.671713   5 H  s         
-     8      0.638114   1 C  py                6      0.484330   1 C  s         
-    45     -0.460900  10 C  s                22     -0.423114   4 H  s         
-    50      0.389234  11 H  s                52     -0.390293  12 H  s         
+    33     -0.546365   6 C  pz               18      0.523221   2 C  pz        
+    14      0.318591   2 C  pz               32     -0.318196   6 C  py        
+    17      0.311263   2 C  py               29     -0.292804   6 C  pz        
+    39      0.268581   9 H  s                20      0.266215   3 H  s         
+    22     -0.255747   4 H  s                50     -0.251458  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.832172D-01
-              MO Center= -7.6D-01,  2.3D-01, -2.5D-01, r^2= 6.0D+00
+ Vector   18  Occ=0.000000D+00  E= 1.200096D-01
+              MO Center= -1.9D-01,  1.7D-02, -1.0D-01, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.721869   1 C  s                45     -1.574707  10 C  s         
-    24     -0.876493   5 H  s                39      0.843438   9 H  s         
-    20     -0.819796   3 H  s                50      0.714214  11 H  s         
-    22     -0.693649   4 H  s                52      0.686420  12 H  s         
-    47     -0.285777  10 C  py                7     -0.255694   1 C  px        
+     6      1.240908   1 C  s                45      1.234372  10 C  s         
+    52     -0.695840  12 H  s                24     -0.688329   5 H  s         
+    30      0.661688   6 C  s                22     -0.628130   4 H  s         
+    20     -0.624323   3 H  s                50     -0.624735  11 H  s         
+    39     -0.619044   9 H  s                37     -0.532351   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.879993D-01
-              MO Center=  3.0D-01, -4.4D-02, -1.7D-01, r^2= 5.9D+00
+ Vector   19  Occ=0.000000D+00  E= 1.580615D-01
+              MO Center= -2.2D-01,  1.1D-01, -1.5D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.294932   6 C  s                37     -0.831574   8 H  s         
-    39      0.812277   9 H  s                35     -0.777158   7 H  s         
-    45     -0.764109  10 C  s                48      0.576748  10 C  pz        
-    20      0.571969   3 H  s                52      0.572576  12 H  s         
-    22     -0.549341   4 H  s                24      0.535219   5 H  s         
+    52      0.805749  12 H  s                46     -0.797813  10 C  px        
+    24      0.762657   5 H  s                50     -0.671959  11 H  s         
+    39     -0.667993   9 H  s                22     -0.656259   4 H  s         
+    20     -0.630912   3 H  s                 8      0.523663   1 C  py        
+    37      0.499208   8 H  s                 7     -0.444845   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 1.999527D-01
-              MO Center= -3.5D-01, -2.1D-01,  1.3D-01, r^2= 5.7D+00
+ Vector   20  Occ=0.000000D+00  E= 1.660966D-01
+              MO Center=  5.7D-01, -4.5D-01,  3.4D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.203678   6 C  s                 9     -0.914406   1 C  pz        
-    20     -0.891470   3 H  s                22      0.876190   4 H  s         
-    35     -0.762031   7 H  s                37     -0.599026   8 H  s         
-    45     -0.599009  10 C  s                50      0.583786  11 H  s         
-    48     -0.539074  10 C  pz               52      0.476006  12 H  s         
+    35      0.987284   7 H  s                37     -0.925988   8 H  s         
+    32      0.651695   6 C  py                6      0.547262   1 C  s         
+    24      0.547755   5 H  s                45     -0.546917  10 C  s         
+     8      0.513289   1 C  py               52     -0.468002  12 H  s         
+    31      0.418464   6 C  px               46      0.407707  10 C  px        
 
- Vector   24  Occ=0.000000D+00  E= 2.052240D-01
-              MO Center= -8.1D-01,  7.5D-01, -3.7D-01, r^2= 4.5D+00
+ Vector   21  Occ=0.000000D+00  E= 1.832091D-01
+              MO Center= -5.8D-01,  1.5D-01, -2.9D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50     -1.118771  11 H  s                39      1.046412   9 H  s         
-    48      0.953785  10 C  pz               20     -0.890914   3 H  s         
-    22      0.798099   4 H  s                 9     -0.763013   1 C  pz        
-    47      0.413639  10 C  py               45      0.319545  10 C  s         
-    30     -0.298440   6 C  s                52     -0.288258  12 H  s         
+     6      1.656220   1 C  s                45     -1.619089  10 C  s         
+    24     -0.840005   5 H  s                52      0.795238  12 H  s         
+    39      0.767720   9 H  s                20     -0.759716   3 H  s         
+    22     -0.751551   4 H  s                50      0.739415  11 H  s         
+     7     -0.311191   1 C  px               47     -0.307728  10 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.343592D-01
-              MO Center=  1.6D-01,  3.7D-02,  1.1D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.941701D-01
+              MO Center=  1.0D+00, -6.0D-01,  4.3D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52     -1.046711  12 H  s                24      1.010296   5 H  s         
-    46      0.868572  10 C  px               35     -0.761968   7 H  s         
-     8      0.746407   1 C  py               37      0.712998   8 H  s         
-    22     -0.617822   4 H  s                50      0.560040  11 H  s         
-    32     -0.509980   6 C  py               45      0.506479  10 C  s         
+    30      1.792048   6 C  s                35     -1.070052   7 H  s         
+    37     -1.049931   8 H  s                45     -0.837081  10 C  s         
+     6     -0.747659   1 C  s                52      0.704367  12 H  s         
+    24      0.692223   5 H  s                39      0.363376   9 H  s         
+    16     -0.336986   2 C  px               18     -0.300373   2 C  pz        
 
- Vector   26  Occ=0.000000D+00  E= 2.512551D-01
-              MO Center= -3.4D-01,  1.1D-01, -7.7D-02, r^2= 3.6D+00
+ Vector   23  Occ=0.000000D+00  E= 1.977883D-01
+              MO Center= -7.6D-01,  2.4D-01, -2.9D-01, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.823052   2 C  s                 6     -1.112454   1 C  s         
-    45     -1.031058  10 C  s                 7     -0.992230   1 C  px        
-    47      0.995597  10 C  py               30     -0.730142   6 C  s         
-    16     -0.631918   2 C  px                8     -0.518527   1 C  py        
-    46      0.337802  10 C  px               31      0.302262   6 C  px        
+    22     -0.941695   4 H  s                20      0.923378   3 H  s         
+    50     -0.915846  11 H  s                 9      0.857094   1 C  pz        
+    39      0.857655   9 H  s                48      0.793669  10 C  pz        
+    47      0.475071  10 C  py               30     -0.454376   6 C  s         
+     8      0.451129   1 C  py               18     -0.423961   2 C  pz        
 
- Vector   27  Occ=0.000000D+00  E= 3.445465D-01
-              MO Center=  2.3D-01, -2.1D-02,  3.8D-02, r^2= 4.8D+00
+ Vector   24  Occ=0.000000D+00  E= 2.039090D-01
+              MO Center= -9.0D-01,  3.9D-01, -4.9D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.905753   2 C  py               32     -1.279611   6 C  py        
-     7      1.268709   1 C  px               47      1.243796  10 C  py        
-    16      1.221954   2 C  px               37      1.143357   8 H  s         
-    45     -1.143985  10 C  s                 6      1.074518   1 C  s         
-    35     -1.075685   7 H  s                31     -0.656055   6 C  px        
+    50      1.014441  11 H  s                39     -1.005410   9 H  s         
+    20      0.981189   3 H  s                22     -0.968109   4 H  s         
+    48     -0.804116  10 C  pz                9      0.785167   1 C  pz        
+    47     -0.499555  10 C  py                8      0.462753   1 C  py        
+    44     -0.207742  10 C  pz                5      0.204305   1 C  pz        
 
- Vector   28  Occ=0.000000D+00  E= 4.305532D-01
-              MO Center=  1.0D+00, -5.2D-01,  2.8D-01, r^2= 3.4D+00
+ Vector   25  Occ=0.000000D+00  E= 2.354537D-01
+              MO Center=  2.5D-01, -1.6D-01,  1.1D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.888564   6 C  s                16      2.681719   2 C  px        
-    31      2.478444   6 C  px               15      2.299363   2 C  s         
-    17     -1.382783   2 C  py               32     -1.311020   6 C  py        
-     8      0.915097   1 C  py               46     -0.791921  10 C  px        
-    52      0.628240  12 H  s                18      0.623283   2 C  pz        
+    52     -1.066086  12 H  s                24      1.040183   5 H  s         
+    46      0.878296  10 C  px               37      0.757911   8 H  s         
+    35     -0.731749   7 H  s                 8      0.590005   1 C  py        
+     7     -0.535058   1 C  px               22     -0.515627   4 H  s         
+    50      0.496925  11 H  s                32     -0.486496   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.507601D-01
-              MO Center= -4.6D-01,  2.1D-01, -9.3D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.489925D-01
+              MO Center= -2.4D-01,  1.5D-02, -1.1D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.616185   1 C  py               46     -0.573162  10 C  px        
-     4     -0.484601   1 C  py               42      0.442308  10 C  px        
-    23      0.371830   5 H  s                51      0.348835  12 H  s         
-    27     -0.339442   6 C  px               47     -0.332871  10 C  py        
-    43      0.271351  10 C  py               15     -0.260030   2 C  s         
+    15      2.845489   2 C  s                 6     -1.104690   1 C  s         
+    45     -1.068636  10 C  s                47      0.934070  10 C  py        
+     7     -0.906461   1 C  px               30     -0.692976   6 C  s         
+     8     -0.602600   1 C  py               16     -0.594600   2 C  px        
+    48     -0.517502  10 C  pz               18     -0.301421   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.449493D-01
+              MO Center=  2.5D-01, -2.0D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.810009   2 C  py                7      1.304486   1 C  px        
+    16      1.267956   2 C  px               32     -1.143192   6 C  py        
+     6      1.125132   1 C  s                45     -1.119950  10 C  s         
+    37      1.109372   8 H  s                47      1.112719  10 C  py        
+    35     -1.097934   7 H  s                18     -0.801348   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.363877D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.853619   6 C  s                16     -2.544631   2 C  px        
+    31     -2.379236   6 C  px               15     -2.332424   2 C  s         
+    18     -1.248032   2 C  pz               17      1.203462   2 C  py        
+    33     -1.162756   6 C  pz               32      1.144185   6 C  py        
+     8     -0.839295   1 C  py               46      0.812561  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.486273D-01
+              MO Center= -3.8D-01,  9.1D-02, -1.9D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.629872  10 C  px                8      0.580130   1 C  py        
+    42      0.472144  10 C  px                4     -0.453585   1 C  py        
+    23      0.364008   5 H  s                 9     -0.361349   1 C  pz        
+    51      0.359962  12 H  s                27     -0.292872   6 C  px        
+     5      0.269348   1 C  pz               15     -0.265103   2 C  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.923074D-01
+              MO Center= -5.3D-02, -1.6D-01,  2.8D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.911378   1 C  px               47      0.622938  10 C  py        
+    32     -0.606192   6 C  py                3     -0.578476   1 C  px        
+    48     -0.437331  10 C  pz               31     -0.422034   6 C  px        
+    43     -0.412446  10 C  py               46     -0.398136  10 C  px        
+    17      0.362295   2 C  py               16      0.324214   2 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.018886D-01
+              MO Center=  3.5D-01, -2.6D-01,  1.6D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.549814   6 C  pz                9      0.517757   1 C  pz        
+    33      0.483482   6 C  pz               14     -0.468757   2 C  pz        
+    48      0.462418  10 C  pz               47      0.367630  10 C  py        
+    28     -0.293528   6 C  py               13     -0.288798   2 C  py        
+    32      0.286442   6 C  py                5     -0.267213   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.102867D-01
+              MO Center= -6.5D-02,  6.7D-02, -8.5D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.876941   2 C  px               47     -0.855405  10 C  py        
+     7      0.738377   1 C  px               15     -0.722423   2 C  s         
+     8      0.582034   1 C  py               43      0.554009  10 C  py        
+     3     -0.546986   1 C  px               48      0.529098  10 C  pz        
+    30     -0.514389   6 C  s                18      0.462894   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.680325D-01
+              MO Center= -3.6D-01,  8.0D-02, -1.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.884328   1 C  pz               48     -0.882163  10 C  pz        
+     8      0.529692   1 C  py                5     -0.515892   1 C  pz        
+    44      0.518013  10 C  pz               47     -0.517579  10 C  py        
+    19      0.325219   3 H  s                38     -0.325331   9 H  s         
+    21     -0.319753   4 H  s                49      0.313680  11 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.129242D-01
+              MO Center=  7.2D-01, -4.2D-01,  3.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.833334   6 C  pz               29     -0.724821   6 C  pz        
+    32      0.496172   6 C  py               18     -0.477394   2 C  pz        
+    28     -0.432309   6 C  py               14      0.412380   2 C  pz        
+    17     -0.311483   2 C  py               13      0.251639   2 C  py        
+    38     -0.246671   9 H  s                19     -0.243080   3 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.423639D-01
+              MO Center= -1.9D-02, -9.8D-02,  5.5D-03, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.043936   2 C  py               47      0.808347  10 C  py        
+     7      0.711533   1 C  px               16      0.679388   2 C  px        
+    13     -0.627591   2 C  py                8      0.502248   1 C  py        
+    48     -0.464544  10 C  pz               18     -0.460668   2 C  pz        
+    23      0.395981   5 H  s                51     -0.385575  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.489978D-01
+              MO Center=  1.3D+00, -7.0D-01,  6.4D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.671519   8 H  s                31      0.666801   6 C  px        
+    34     -0.612346   7 H  s                30      0.519330   6 C  s         
+    27     -0.473452   6 C  px               12     -0.445197   2 C  px        
+     7      0.439591   1 C  px               46      0.321964  10 C  px        
+    33      0.320306   6 C  pz               32     -0.289529   6 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 9.008844D-01
+              MO Center= -1.1D-01, -1.5D-02, -4.7D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.782929   2 C  px               30     -1.463450   6 C  s         
+    46     -1.143059  10 C  px               18      1.026447   2 C  pz        
+     6      0.805402   1 C  s                 8      0.793954   1 C  py        
+    45      0.790907  10 C  s                17     -0.765197   2 C  py        
+     9     -0.732139   1 C  pz               24      0.603522   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.302374D-01
+              MO Center= -1.3D-01, -2.3D-02, -7.7D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.211724  10 C  pz                9      1.173957   1 C  pz        
+    18     -1.156357   2 C  pz                8      0.822240   1 C  py        
+    17     -0.804605   2 C  py               47      0.746054  10 C  py        
+    50     -0.584869  11 H  s                22     -0.581098   4 H  s         
+    14      0.544522   2 C  pz               39      0.516231   9 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.723434D-01
+              MO Center= -5.7D-01,  1.9D-01, -2.9D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.962501   2 C  px               30     -0.769268   6 C  s         
+    46     -0.502727  10 C  px               18      0.495974   2 C  pz        
+    38      0.494380   9 H  s                19      0.491070   3 H  s         
+    21      0.488834   4 H  s                49      0.489418  11 H  s         
+    17     -0.466081   2 C  py                8      0.457167   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.939461D-01
+              MO Center=  1.1D-01, -1.3D-01,  4.0D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.324582  10 C  px               17     -1.054465   2 C  py        
+     8      0.933205   1 C  py               24      0.772004   5 H  s         
+    52     -0.774231  12 H  s                16     -0.748677   2 C  px        
+     6     -0.708050   1 C  s                 9     -0.710024   1 C  pz        
+    35      0.700881   7 H  s                37     -0.699322   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043827D+00
+              MO Center= -7.3D-01,  2.5D-01, -3.8D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.677506   2 C  pz               20      0.676878   3 H  s         
+    50     -0.645484  11 H  s                39      0.639833   9 H  s         
+    22     -0.624091   4 H  s                19     -0.574551   3 H  s         
+    38     -0.566304   9 H  s                21      0.559604   4 H  s         
+    49      0.558417  11 H  s                14     -0.382542   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.052990D+00
+              MO Center=  9.4D-01, -5.4D-01,  4.8D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.453316   6 C  py               35      1.314336   7 H  s         
+    37     -1.302349   8 H  s                31      0.976889   6 C  px        
+    46     -0.764468  10 C  px               28     -0.723524   6 C  py        
+    33     -0.626318   6 C  pz                8     -0.552925   1 C  py        
+    24     -0.504427   5 H  s                52      0.494567  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077210D+00
+              MO Center= -9.9D-01,  3.8D-01, -5.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.977454   3 H  s                39     -0.979075   9 H  s         
+    50      0.947039  11 H  s                22     -0.939816   4 H  s         
+    38      0.601948   9 H  s                 9      0.592391   1 C  pz        
+    19     -0.594170   3 H  s                48     -0.579661  10 C  pz        
+    49     -0.572748  11 H  s                21      0.568604   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.086050D+00
+              MO Center= -9.2D-02, -8.3D-02,  1.6D-03, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.780037   5 H  s                51     -0.754801  12 H  s         
+    24     -0.592494   5 H  s                32     -0.574875   6 C  py        
+    52      0.561184  12 H  s                17     -0.513207   2 C  py        
+    46      0.442039  10 C  px               31     -0.415245   6 C  px        
+    16     -0.386250   2 C  px                7     -0.375277   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110222D+00
+              MO Center=  3.1D-01, -2.1D-01,  1.4D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.942568   5 H  s                52      0.940690  12 H  s         
+    51     -0.771742  12 H  s                23     -0.753833   5 H  s         
+    31      0.658299   6 C  px               37     -0.637071   8 H  s         
+    35     -0.612794   7 H  s                27     -0.409592   6 C  px        
+    30      0.397794   6 C  s                 6     -0.327462   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.144423D+00
+              MO Center= -6.6D-01,  2.7D-01, -3.6D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.840398  12 H  s                 8      0.803358   1 C  py        
+    24      0.796619   5 H  s                47      0.741506  10 C  py        
+    46      0.628349  10 C  px               45      0.557839  10 C  s         
+     6     -0.543292   1 C  s                19     -0.485497   3 H  s         
+    21     -0.485057   4 H  s                49      0.485839  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167321D+00
+              MO Center=  2.6D-01, -2.1D-01,  1.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.736484   2 C  px               30     -1.654001   6 C  s         
+    31      1.393239   6 C  px               18      1.352781   2 C  pz        
+    17     -1.321162   2 C  py               35     -0.728683   7 H  s         
+    37     -0.727966   8 H  s                15      0.717298   2 C  s         
+     6      0.675624   1 C  s                33      0.677961   6 C  pz        
+
+ Vector   48  Occ=0.000000D+00  E= 1.423254D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.283621   6 C  s                26     -1.248540   6 C  s         
+    11     -0.930552   2 C  s                15      0.905126   2 C  s         
+    16     -0.785345   2 C  px               37     -0.611093   8 H  s         
+    35     -0.603880   7 H  s                 2     -0.541586   1 C  s         
+    41     -0.542743  10 C  s                45      0.519270  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.514748D+00
+              MO Center=  6.5D-01, -4.1D-01,  3.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.101802   2 C  py               16      2.179545   2 C  px        
+    32     -2.180186   6 C  py               31     -1.478077   6 C  px        
+    45     -1.397481  10 C  s                 6      1.366126   1 C  s         
+    18     -1.365006   2 C  pz               33      0.968956   6 C  pz        
+     7      0.867838   1 C  px               35     -0.744764   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742915D+00
+              MO Center=  4.4D-01, -2.8D-01,  2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.741824   6 C  s                 6     -1.914638   1 C  s         
+    45     -1.876432  10 C  s                15     -1.811930   2 C  s         
+    16     -1.675366   2 C  px               26     -1.314460   6 C  s         
+    31     -0.952066   6 C  px               41      0.946365  10 C  s         
+     2      0.933178   1 C  s                18     -0.786070   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.912460D+00
+              MO Center=  3.6D-02, -9.3D-02,  1.4D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.932952   2 C  s                45     -2.713838  10 C  s         
+     6     -2.669927   1 C  s                30     -2.168997   6 C  s         
+    11     -1.620761   2 C  s                41      0.966622  10 C  s         
+     2      0.953077   1 C  s                 7     -0.609000   1 C  px        
+    31      0.572790   6 C  px               52      0.500019  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.033194D+00
+              MO Center= -5.1D-01,  1.5D-01, -2.5D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.077604   1 C  s                45     -4.030902  10 C  s         
+    17      2.239359   2 C  py               16      1.593370   2 C  px        
+     2     -1.498176   1 C  s                41      1.482841  10 C  s         
+    18     -0.985246   2 C  pz               32     -0.866709   6 C  py        
+     7      0.757170   1 C  px               47      0.721626  10 C  py        
 
 
  center of mass
  --------------
- x =   0.01730363 y =   0.01181084 z =   0.04241690
+ x =   0.16573509 y =  -0.23978275 z =   0.07996274
 
  moments of inertia (a.u.)
  ------------------
-         207.950143203704         -12.963626441174         -11.322252723392
-         -12.963626441174         225.293431123631          54.217667945476
-         -11.322252723392          54.217667945476         372.242485223521
+         216.708051051846         -23.015333987586         -23.962153791558
+         -23.015333987586         250.969797870943          79.267757732019
+         -23.962153791558          79.267757732019         341.097433650768
 
      Multipole analysis of the density
      ---------------------------------
@@ -103840,19 +178025,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.172051      0.246800      0.246800     -0.665652
-     1   0 1 0      0.062110     -0.455582     -0.455582      0.973273
-     1   0 0 1     -0.111457     -0.404827     -0.404827      0.698197
+     1   1 0 0     -0.161212     -2.145168     -2.145168      4.129125
+     1   0 1 0      0.073203      3.591588      3.591588     -7.109973
+     1   0 0 1     -0.088982     -1.007662     -1.007662      1.926343
 
-     2   2 0 0    -19.017147    -72.605329    -72.605329    126.193510
-     2   1 1 0      0.182186     -4.475016     -4.475016      9.132217
-     2   1 0 1     -0.012348     -3.281136     -3.281136      6.549924
-     2   0 2 0    -19.124744    -67.772915    -67.772915    116.421086
-     2   0 1 1     -0.464546     16.815300     16.815300    -34.095146
-     2   0 0 2    -20.777066    -21.984844    -21.984844     23.192621
+     2   2 0 0    -19.113587    -70.761988    -70.761988    122.410389
+     2   1 1 0      0.300253     -7.072420     -7.072420     14.445092
+     2   1 0 1      0.198634     -7.256602     -7.256602     14.711838
+     2   0 2 0    -19.413696    -61.136966    -61.136966    102.860237
+     2   0 1 1     -0.805763     24.841802     24.841802    -50.489367
+     2   0 0 2    -20.376868    -32.180336    -32.180336     43.983803
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -103873,195 +178119,221 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.385202  -1.362986   0.278281   -0.001211   0.000602  -0.000660
-   2 C       0.176998  -0.067597   0.190753   -0.000066   0.000896   0.003573
-   3 H      -3.175952  -1.517596  -1.644310   -0.001927  -0.000483  -0.001924
-   4 H      -3.745668  -0.259970   1.396148   -0.001799   0.001194  -0.000668
-   5 H      -2.231952  -3.266211   1.068386    0.000947   0.000210  -0.000766
-   6 C       2.372206  -1.220603   0.641841    0.000961   0.000909  -0.000480
-   7 H       2.472230  -3.188128   1.214873   -0.001133  -0.000533  -0.000770
-   8 H       4.139514  -0.204473   0.358159    0.000470   0.003261  -0.003109
-   9 H      -0.460654   2.433905  -2.819501    0.000843  -0.007112   0.000855
-  10 C       0.111645   2.597643  -0.829617    0.001297  -0.000863   0.002582
-  11 H      -1.277207   3.770468   0.166528    0.000509   0.000317   0.000821
-  12 H       1.960149   3.526534  -0.729634    0.001110   0.001600   0.000546
+   1 C      -2.240363  -1.572392   0.354419    0.000213   0.000221   0.000044
+   2 C       0.327087  -0.316536   0.173009   -0.000497   0.000070   0.000120
+   3 H      -2.966218  -1.991295  -1.543663    0.000357   0.000307   0.000216
+   4 H      -3.607799  -0.307038   1.268289   -0.000075  -0.000026  -0.000257
+   5 H      -2.149319  -3.335437   1.428948   -0.000055   0.000125  -0.000161
+   6 C       2.408583  -1.311666   1.191706   -0.000290   0.000052   0.000182
+   7 H       2.378043  -3.088949   2.217562    0.000620  -0.000353  -0.000013
+   8 H       4.231160  -0.384942   1.020176   -0.000105   0.000015  -0.000260
+   9 H      -0.250648   1.829250  -3.248480    0.000152  -0.000108   0.000079
+  10 C       0.366454   2.146137  -1.292209   -0.000078  -0.000257   0.000293
+  11 H      -0.936654   3.523296  -0.449864    0.000237   0.000090  -0.000285
+  12 H       2.259996   2.971886  -1.328172   -0.000480  -0.000135   0.000042
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     9
- neb: final energy  -156.37137417187131     
- neb: sum0,sum0_old=   9.9456452991100799E-002  0.12582882550507760                         1 T  0.10000000000000002     
+ neb: final energy  -156.37321305585675     
+ neb: sum0a,sum0b,sum0,sum0_old=   6.1062814488874705E-004   5.1340820641480455E-004   5.1340820641480455E-004   6.1062814488874705E-004                    1 T  0.10000000000000002     
+ neb: imax,Gmax=                  134   1.0152289018649787E-002
 
  neb: Path Energy #                    1
- ----------------------------
- neb:                     1  -156.37324321788495     
- neb:                     2  -156.37139356396409     
- neb:                     3  -156.36391607306109     
- neb:                     4  -156.33049876108538     
- neb:                     5  -156.23308619656166     
- neb:                     6  -156.23072033498838     
- neb:                     7  -156.32886435453906     
- neb:                     8  -156.36380033125752     
- neb:                     9  -156.37137417187131     
- neb:                    10  -156.37318706516635     
+ neb: ----------------------------
+ neb:                     1  -156.36598747812050     
+ neb:                     2  -156.36943811522758     
+ neb:                     3  -156.37140055144539     
+ neb:                     4  -156.37235614451774     
+ neb:                     5  -156.37265304125759     
+ neb:                     6  -156.37284678783300     
+ neb:                     7  -156.37300834526934     
+ neb:                     8  -156.37313219225661     
+ neb:                     9  -156.37321305585675     
+ neb:                    10  -156.37324210601236     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.156E+03 *                                                                          
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                 *                                                                 
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                           *                                                       
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                    *         *                                    
+ neb:   :                                                       *         *                 
+ neb: -0.156E+03                                                                   *       *
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.550E+01                            0.100E+02
+ neb:                                            Path
 
-
- XYZ FILE for bead_list:bead_list                                         
+ XYZ FILE for bead_list:bead                                              
  ------------------------------------------
                    12
- energy=  -156.37324321788495     
-C          -1.300280   -0.634751    0.116911
-C           0.005174    0.129343    0.001902
-H          -1.454897   -1.265552   -0.768832
-H          -2.152852    0.043728    0.214701
-H          -1.280033   -1.299489    0.991016
-C           1.245583   -0.732863   -0.136895
-H           1.348056   -1.399920    0.729643
-H           2.149766   -0.122068   -0.215375
-H           1.173544   -1.367715   -1.030273
-C           0.058497    1.462640    0.021371
-H          -0.837380    2.067801    0.121336
-H           0.999949    1.996997   -0.061952
+energy=   -156.365987
+C          -1.196454   -0.819891    0.188496
+C           0.159415   -0.148215    0.143678
+H          -1.535961   -1.108139   -0.819209
+H          -1.952773   -0.140405    0.597525
+H          -1.154383   -1.718872    0.803747
+C           1.279547   -0.697498    0.596071
+H           1.263918   -1.621257    1.151172
+H           2.229169   -0.186928    0.476989
+H           0.032117    0.723645   -1.643164
+C           0.197882    1.130242   -0.637214
+H          -0.546717    1.853230   -0.264074
+H           1.179367    1.612240   -0.610464
                    12
- energy=  -156.37139356396409     
-C          -1.297067   -0.657457    0.142090
-C          -0.005535    0.134586    0.080274
-H          -1.453474   -1.198428   -0.805077
-H          -2.153478    0.000007    0.307846
-H          -1.258566   -1.415942    0.935672
-C           1.230580   -0.709287   -0.107747
-H           1.300085   -1.507299    0.640894
-H           2.148475   -0.114267   -0.074280
-H           1.137394   -1.167706   -1.100274
-C           0.059374    1.464158    0.018276
-H          -0.827184    2.087119    0.062115
-H           1.021524    1.951676   -0.122681
+energy=   -156.369438
+C          -1.196301   -0.819910    0.191285
+C           0.160735   -0.149426    0.144171
+H          -1.530063   -1.101094   -0.820098
+H          -1.954338   -0.139826    0.598504
+H          -1.159695   -1.723032    0.802449
+C           1.279938   -0.695535    0.608449
+H           1.271987   -1.633003    1.144901
+H           2.231433   -0.189409    0.478818
+H           0.012549    0.779111   -1.666767
+C           0.198646    1.128682   -0.644686
+H          -0.553830    1.846947   -0.288632
+H           1.178369    1.613481   -0.610627
                    12
- energy=  -156.36391607306109     
-C          -1.294961   -0.676939    0.159795
-C          -0.017331    0.142928    0.161675
-H          -1.469175   -1.118120   -0.839624
-H          -2.148989   -0.046269    0.407107
-H          -1.231925   -1.522165    0.859032
-C           1.219082   -0.678091   -0.071539
-H           1.259528   -1.582621    0.546470
-H           2.147932   -0.115029    0.058281
-H           1.077869   -0.902200   -1.132472
-C           0.059250    1.464449    0.017332
-H          -0.817900    2.098720    0.025519
-H           1.037250    1.911421   -0.167021
+energy=   -156.371401
+C          -1.194678   -0.820119    0.194358
+C           0.162459   -0.151036    0.140259
+H          -1.520672   -1.095328   -0.819682
+H          -1.954538   -0.139856    0.598870
+H          -1.165374   -1.725801    0.803408
+C           1.280113   -0.695042    0.616474
+H           1.283244   -1.642969    1.138872
+H           2.234181   -0.194924    0.482443
+H           0.002039    0.830945   -1.690353
+C           0.197759    1.129572   -0.653958
+H          -0.562295    1.843724   -0.312113
+H           1.174900    1.617863   -0.609237
                    12
- energy=  -156.33049876108538     
-C          -1.289798   -0.686494    0.158800
-C          -0.025112    0.156960    0.206062
-H          -1.521973   -1.037295   -0.867044
-H          -2.118344   -0.074107    0.505657
-H          -1.195653   -1.591648    0.775454
-C           1.222194   -0.648039   -0.035944
-H           1.242347   -1.612969    0.508707
-H           2.154263   -0.109771    0.162813
-H           0.905146   -0.495045   -1.088101
-C           0.053793    1.468880   -0.017479
-H          -0.818130    2.098276    0.025494
-H           1.040972    1.906927   -0.186939
+energy=   -156.372356
+C          -1.194088   -0.820578    0.195731
+C           0.164041   -0.154365    0.134044
+H          -1.513266   -1.085260   -0.821358
+H          -1.952987   -0.139582    0.601734
+H          -1.172160   -1.730455    0.800327
+C           1.278127   -0.697074    0.626506
+H           1.291105   -1.652982    1.139790
+H           2.235649   -0.202672    0.496080
+H          -0.010495    0.885023   -1.711074
+C           0.196486    1.132771   -0.662487
+H          -0.564276    1.846018   -0.322174
+H           1.174016    1.618286   -0.609258
                    12
- energy=  -156.23308619656166     
-C          -1.290158   -0.689996    0.155385
-C           0.011164    0.114884    0.140936
-H          -1.582261   -1.018441   -0.855257
-H          -2.082839   -0.053082    0.546966
-H          -1.196521   -1.590791    0.773771
-C           1.255157   -0.678015    0.061464
-H           1.264238   -1.655477    0.581783
-H           2.178583   -0.108494    0.159683
-H           0.594870   -0.096420   -1.078175
-C           0.053038    1.459776   -0.110326
-H          -0.820756    2.063173    0.033079
-H           1.034574    1.926941   -0.181468
+energy=   -156.372653
+C          -1.193824   -0.821882    0.194991
+C           0.165102   -0.157585    0.123436
+H          -1.521546   -1.075645   -0.821507
+H          -1.945985   -0.140740    0.613926
+H          -1.169670   -1.736822    0.792691
+C           1.277378   -0.696259    0.627808
+H           1.291787   -1.653267    1.142438
+H           2.236481   -0.202999    0.501250
+H          -0.041979    0.917319   -1.723187
+C           0.192856    1.133834   -0.672603
+H          -0.555510    1.850576   -0.312934
+H           1.176002    1.608692   -0.630375
                    12
- energy=  -156.23072033498838     
-C          -1.286206   -0.696711    0.156397
-C           0.074524    0.004465    0.153824
-H          -1.589489   -1.005292   -0.856591
-H          -2.073764   -0.039871    0.543827
-H          -1.213258   -1.590862    0.775173
-C           1.262752   -0.679091    0.212834
-H           1.296343   -1.676576    0.606145
-H           2.178931   -0.095907    0.126427
-H           0.364585    0.308807   -1.137244
-C           0.068402    1.422552   -0.252362
-H          -0.818111    2.020571    0.021470
-H           1.019174    1.942255   -0.151489
+energy=   -156.372847
+C          -1.192105   -0.824184    0.193203
+C           0.166970   -0.160744    0.115353
+H          -1.533382   -1.068739   -0.820990
+H          -1.936790   -0.144718    0.627989
+H          -1.162632   -1.743894    0.783391
+C           1.277260   -0.696089    0.627905
+H           1.286513   -1.649840    1.149019
+H           2.237341   -0.202498    0.508834
+H          -0.068350    0.931410   -1.722965
+C           0.192172    1.133907   -0.675522
+H          -0.540337    1.854797   -0.291894
+H           1.181138    1.597651   -0.649574
                    12
- energy=  -156.32886435453906     
-C          -1.282995   -0.697122    0.160170
-C           0.084908   -0.033939    0.233278
-H          -1.573051   -0.948104   -0.879663
-H          -2.074371   -0.038686    0.544812
-H          -1.243990   -1.619298    0.734761
-C           1.259604   -0.661979    0.305864
-H           1.328248   -1.693528    0.608238
-H           2.168703   -0.084420    0.117623
-H           0.191805    0.763211   -1.276411
-C           0.091687    1.356768   -0.338807
-H          -0.781391    1.966056   -0.033885
-H           1.007644    1.923938   -0.145305
+energy=   -156.373008
+C          -1.189998   -0.826448    0.191340
+C           0.169060   -0.163405    0.107511
+H          -1.545478   -1.062621   -0.819979
+H          -1.927303   -0.149441    0.642308
+H          -1.154751   -1.750728    0.774157
+C           1.276891   -0.695846    0.628172
+H           1.279109   -1.645465    1.156578
+H           2.238162   -0.202547    0.517721
+H          -0.091645    0.943594   -1.721296
+C           0.192482    1.134283   -0.677725
+H          -0.524503    1.858664   -0.271338
+H           1.186501    1.587924   -0.667791
                    12
- energy=  -156.36380033125752     
-C          -1.278906   -0.704531    0.160714
-C           0.084512   -0.030326    0.184642
-H          -1.616204   -0.860114   -0.882323
-H          -2.047165   -0.080229    0.639037
-H          -1.229208   -1.678472    0.649829
-C           1.255837   -0.646613    0.338436
-H           1.328460   -1.693690    0.608344
-H           2.170719   -0.086293    0.134715
-H          -0.049087    1.100793   -1.448949
-C           0.075312    1.358587   -0.391384
-H          -0.746296    1.974532   -0.008463
-H           1.019330    1.896717   -0.254984
+energy=   -156.373132
+C          -1.187641   -0.829289    0.189451
+C           0.171239   -0.165964    0.099504
+H          -1.557629   -1.057624   -0.818573
+H          -1.917832   -0.155621    0.656912
+H          -1.146189   -1.758091    0.764898
+C           1.276238   -0.695581    0.628659
+H           1.270155   -1.640829    1.164202
+H           2.238931   -0.203303    0.527538
+H          -0.113270    0.955897   -1.719606
+C           0.193134    1.134705   -0.680164
+H          -0.509355    1.861589   -0.252707
+H           1.191492    1.579365   -0.685367
                    12
- energy=  -156.37137417187131     
-C          -1.262194   -0.721261    0.147260
-C           0.093664   -0.035771    0.100942
-H          -1.680641   -0.803077   -0.870131
-H          -1.982121   -0.137570    0.738809
-H          -1.181098   -1.728404    0.565365
-C           1.255317   -0.645915    0.339647
-H           1.308247   -1.687084    0.642883
-H           2.190535   -0.108203    0.189530
-H          -0.243768    1.287967   -1.492015
-C           0.059080    1.374613   -0.439014
-H          -0.675869    1.995245    0.088123
-H           1.037266    1.866161   -0.386105
+energy=   -156.373213
+C          -1.185549   -0.832073    0.187551
+C           0.173087   -0.167504    0.091552
+H          -1.569654   -1.053748   -0.816871
+H          -1.909165   -0.162478    0.671149
+H          -1.137370   -1.765037    0.756166
+C           1.274566   -0.694104    0.630623
+H           1.258405   -1.634601    1.173483
+H           2.239033   -0.203703    0.539854
+H          -0.132637    0.967997   -1.719021
+C           0.193919    1.135686   -0.683807
+H          -0.495656    1.864447   -0.238057
+H           1.195938    1.572654   -0.702838
                    12
- energy=  -156.37318706516635     
-C          -1.243162   -0.741046    0.129202
-C           0.103882   -0.041990    0.021709
-H          -1.744537   -0.764197   -0.850658
-H          -1.902981   -0.197267    0.822613
-H          -1.133470   -1.770882    0.487565
-C           1.252389   -0.644960    0.342810
-H           1.276601   -1.672745    0.698321
-H           2.209763   -0.132513    0.261731
-H          -0.401488    1.431839   -1.480581
-C           0.050010    1.392581   -0.477357
-H          -0.574854    2.007810    0.188115
-H           1.051000    1.838961   -0.526409
+energy=   -156.373242
+C          -1.183899   -0.834919    0.185815
+C           0.175167   -0.168368    0.083646
+H          -1.582181   -1.050120   -0.815213
+H          -1.900812   -0.169417    0.685943
+H          -1.127794   -1.772186    0.747651
+C           1.272938   -0.692498    0.633088
+H           1.244520   -1.628545    1.182902
+H           2.239581   -0.204405    0.552860
+H          -0.150214    0.978976   -1.719460
+C           0.195195    1.137546   -0.688628
+H          -0.483048    1.867591   -0.226070
+H           1.200825    1.567373   -0.720233
 
- neb: imax,Gmax=                   98  0.14972133645240082     
 @neb  
 @neb NEB Method
-@neb algorithm      =         0
+@neb algorithm      =         3 (QN Fixed Point - Damped Verlet)
 @neb maxiter        =        10
 @neb nbeads         =        10
 @neb nhist          =        10
 @neb natoms         =        12
+@neb system type    =         0
 @neb stepsize       = 0.100E+00
 @neb trust          = 0.100E+00
 @neb kbeads         = 0.100E+01
@@ -104069,17 +178341,20 @@ H           1.051000    1.838961   -0.526409
 @neb Grms tolerance = 0.300E-03
 @neb Xmax tolerance = 0.180E-03
 @neb Xrms tolerance = 0.120E-03
+@neb First Replica  = frozen
+@neb Last Replica   = frozen
 @neb  
 
 @neb Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
 @neb ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb    1    -156.323332    -156.233086    -156.373243    -156.230720  1.49721  0.00876  0.00099  0.01469  10778.8
-                                                       ok           
+@neb    1    -156.371748    -156.372653    -156.373242    -156.365987  0.01015  0.00119  0.00013  0.00007    119.2
+                                                                ok  
 
- neb: iteration #                    2                    2
+ it,converged=                    1 F
+ neb: iteration #                    2
  neb: using fixed point
- neb: |<s|s>|,<g|s>=   6.7668920160537799E-002  0.19691473406396096     
- neb: running internal beads
+ neb: |<s|s>|,<g|s>=   8.1563669516535840E-003   1.7656865213725298E-003
+ neb: taking fixed point step, running internal beads
  neb: running bead                     2
 
                                  NWChem DFT Module
@@ -104089,6 +178364,16 @@ H           1.051000    1.838961   -0.526409
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -104105,9 +178390,9 @@ H           1.051000    1.838961   -0.526409
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -104136,7 +178421,7 @@ H           1.051000    1.838961   -0.526409
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -104148,315 +178433,569 @@ H           1.051000    1.838961   -0.526409
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    729.8
-   Time prior to 1st pass:    729.8
+   Time after variat. SCF:    119.7
+   Time prior to 1st pass:    119.7
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214733
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.915D+05 #integrals = 8.761D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1145156
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3712928794 -2.76D+02  1.21D-04  3.34D-05   730.6
- d= 0,ls=0.0,diis     2   -156.3713011266 -8.25D-06  1.81D-05  2.93D-07   730.9
- d= 0,ls=0.0,diis     3   -156.3713012066 -8.00D-08  5.04D-06  1.02D-07   731.2
- d= 0,ls=0.0,diis     4   -156.3713012189 -1.23D-08  1.75D-06  6.06D-09   731.5
- d= 0,ls=0.0,diis     5   -156.3713012194 -5.21D-10  7.21D-07  2.60D-09   731.8
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3713012198 -3.42D-10  1.41D-07  4.61D-11   732.1
- d= 0,ls=0.0,diis     7   -156.3713012198 -7.28D-12  5.02D-08  1.72D-12   732.4
+ d= 0,ls=0.0,diis     1   -156.3694146335 -2.76D+02  1.00D-05  2.27D-07   119.8
+ d= 0,ls=0.0,diis     2   -156.3694146734 -3.99D-08  4.16D-06  1.70D-08   119.8
 
 
-         Total DFT energy =     -156.371301219765
-      One electron energy =     -445.196433611919
-           Coulomb energy =      193.867407428814
-    Exchange-Corr. energy =      -24.594515046246
- Nuclear repulsion energy =      119.552240009586
+         Total DFT energy =     -156.369414673372
+      One electron energy =     -445.815644023433
+           Coulomb energy =      194.183868067747
+    Exchange-Corr. energy =      -24.604542371147
+ Nuclear repulsion energy =      119.866903653460
 
- Numeric. integr. density =       31.999983158238
+ Numeric. integr. density =       31.999990512714
 
-     Total iterative time =      2.6s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.010088D+01
-              MO Center=  5.9D-02,  1.5D+00,  1.8D-02, r^2= 3.2D-02
+ Vector    1  Occ=2.000000D+00  E=-1.012698D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.4D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985100  10 C  s         
+    10      0.985376   2 C  s                11      0.110219   2 C  s         
+    15     -0.096236   2 C  s                30      0.033617   6 C  s         
+     1     -0.026892   1 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.049210D-01
-              MO Center=  2.3D-02,  5.1D-02,  2.2D-02, r^2= 1.8D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011368D+01
+              MO Center= -1.2D+00, -8.0D-01,  1.8D-01, r^2= 8.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.333012   2 C  s                30      0.243467   6 C  s         
-     6      0.234444   1 C  s                45      0.196259  10 C  s         
-    11      0.171266   2 C  s                10     -0.162176   2 C  s         
+     1      0.981816   1 C  s                 2      0.112305   1 C  s         
+     6     -0.095251   1 C  s                40     -0.091473  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.903485D-01
-              MO Center= -2.9D-01, -5.9D-01,  3.6D-02, r^2= 2.8D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011078D+01
+              MO Center=  1.9D-01,  1.1D+00, -6.4D-01, r^2= 8.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.506463   1 C  s                30     -0.407861   6 C  s         
-     1     -0.166033   1 C  s                 2      0.157117   1 C  s         
+    40      0.981780  10 C  s                41      0.111991  10 C  s         
+    45     -0.093611  10 C  s                 1      0.090151   1 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.787329D-01
-              MO Center=  2.3D-01,  3.7D-01, -6.3D-03, r^2= 2.8D+00
+ Vector    4  Occ=2.000000D+00  E=-1.009878D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.1D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.414378  10 C  s                30     -0.359526   6 C  s         
-     6     -0.212386   1 C  s                13      0.196614   2 C  py        
-    41      0.171431  10 C  s                40     -0.162898  10 C  s         
+    25      0.985164   6 C  s                26      0.106597   6 C  s         
+    30     -0.081679   6 C  s                15      0.025670   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.189321D-01
-              MO Center=  2.1D-02,  4.5D-01,  1.6D-02, r^2= 3.5D+00
+ Vector    5  Occ=2.000000D+00  E=-8.068782D-01
+              MO Center=  1.3D-01, -1.1D-01,  5.0D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468826   2 C  s                45     -0.283405  10 C  s         
-    43     -0.209028  10 C  py               30     -0.190962   6 C  s         
-     6     -0.186887   1 C  s         
+    15      0.332663   2 C  s                45      0.247232  10 C  s         
+     6      0.229481   1 C  s                30      0.194974   6 C  s         
+    11      0.171201   2 C  s                10     -0.162524   2 C  s         
+    26      0.112080   6 C  s                40     -0.103490  10 C  s         
+    41      0.102417  10 C  s                25     -0.101451   6 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.525558D-01
-              MO Center=  1.8D-02,  4.8D-01,  3.2D-02, r^2= 3.2D+00
+ Vector    6  Occ=2.000000D+00  E=-6.911970D-01
+              MO Center= -5.7D-01, -9.0D-02, -1.1D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.271970  10 C  px               12      0.205567   2 C  px        
-    28      0.183089   6 C  py               46      0.175815  10 C  px        
-    49     -0.159249  11 H  s                 4     -0.156435   1 C  py        
+     6      0.508549   1 C  s                45     -0.409516  10 C  s         
+     1     -0.166194   1 C  s                 2      0.157066   1 C  s         
+    40      0.133523  10 C  s                41     -0.125365  10 C  s         
+    23      0.101029   5 H  s                12     -0.100319   2 C  px        
+    13     -0.100680   2 C  py               19      0.093822   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.436707D-01
-              MO Center= -3.7D-02,  1.3D-01,  5.0D-02, r^2= 3.4D+00
+ Vector    7  Occ=2.000000D+00  E=-6.786834D-01
+              MO Center=  5.0D-01, -1.2D-01,  1.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.227484   2 C  py               43     -0.211348  10 C  py        
-    27      0.206506   6 C  px                3     -0.184418   1 C  px        
-    21      0.155496   4 H  s                17      0.152847   2 C  py        
+    30      0.414875   6 C  s                45     -0.352305  10 C  s         
+     6     -0.214491   1 C  s                26      0.172743   6 C  s         
+    25     -0.164260   6 C  s                12      0.152250   2 C  px        
+    40      0.114797  10 C  s                41     -0.109880  10 C  s         
+    34      0.097710   7 H  s                13     -0.097158   2 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.316697D-01
-              MO Center=  4.1D-02, -7.6D-01, -5.1D-02, r^2= 2.7D+00
+ Vector    8  Occ=2.000000D+00  E=-5.182359D-01
+              MO Center=  4.4D-01, -2.7D-01,  2.2D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.258768   6 C  pz                5      0.237956   1 C  pz        
-    33      0.189791   6 C  pz                9      0.174502   1 C  pz        
-    14      0.158594   2 C  pz               38     -0.156330   9 H  s         
+    15      0.470188   2 C  s                30     -0.279276   6 C  s         
+    45     -0.198511  10 C  s                 6     -0.186439   1 C  s         
+    27     -0.179379   6 C  px                3      0.146576   1 C  px        
+    43     -0.143175  10 C  py               11      0.137733   2 C  s         
+    10     -0.134242   2 C  s                36     -0.125766   8 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.843750D-01
-              MO Center= -1.7D-01, -9.5D-01, -8.5D-02, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.517816D-01
+              MO Center=  4.5D-01, -3.0D-01,  2.6D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.291230   1 C  pz               29     -0.263965   6 C  pz        
-     9      0.233302   1 C  pz               33     -0.211866   6 C  pz        
-    19     -0.182673   3 H  s                20     -0.168405   3 H  s         
-    38      0.165642   9 H  s         
+    28      0.225387   6 C  py                3     -0.165631   1 C  px        
+    34     -0.158599   7 H  s                32      0.142092   6 C  py        
+    13      0.138149   2 C  py               12      0.135386   2 C  px        
+    36      0.133883   8 H  s                35     -0.127103   7 H  s         
+    43     -0.122040  10 C  py               42      0.121252  10 C  px        
 
- Vector   13  Occ=2.000000D+00  E=-3.703222D-01
-              MO Center= -4.6D-01, -1.5D-02,  1.2D-01, r^2= 3.8D+00
+ Vector   10  Occ=2.000000D+00  E=-4.443019D-01
+              MO Center=  2.0D-01, -1.6D-01,  1.1D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.264837   1 C  py                8      0.209388   1 C  py        
-    42      0.197461  10 C  px               21      0.191123   4 H  s         
-    22      0.179391   4 H  s         
+    27      0.192981   6 C  px                4      0.187157   1 C  py        
+    42     -0.178847  10 C  px               12     -0.177159   2 C  px        
+    23     -0.150234   5 H  s                51     -0.149658  12 H  s         
+    30      0.138171   6 C  s                43     -0.137296  10 C  py        
+     8      0.133156   1 C  py               46     -0.131483  10 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.641275D-01
-              MO Center=  5.2D-01, -2.1D-01,  1.9D-02, r^2= 3.0D+00
+ Vector   11  Occ=2.000000D+00  E=-4.361071D-01
+              MO Center= -4.2D-01,  3.0D-01, -3.5D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28     -0.275367   6 C  py               13      0.261018   2 C  py        
-    43     -0.236500  10 C  py               32     -0.222521   6 C  py        
-    17      0.164572   2 C  py               36     -0.161531   8 H  s         
-    37     -0.156240   8 H  s                 4     -0.153159   1 C  py        
+    44      0.234240  10 C  pz               38     -0.169323   9 H  s         
+    48      0.168594  10 C  pz                5      0.160932   1 C  pz        
+    39     -0.150300   9 H  s                 4      0.144300   1 C  py        
+    21      0.128982   4 H  s                49      0.128496  11 H  s         
+    43      0.126157  10 C  py                9      0.117510   1 C  pz        
 
- Vector   15  Occ=2.000000D+00  E=-3.337336D-01
-              MO Center=  6.5D-03,  2.5D-01,  2.7D-02, r^2= 3.1D+00
+ Vector   12  Occ=2.000000D+00  E=-3.878523D-01
+              MO Center= -8.5D-01, -8.4D-03, -3.2D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.294638   2 C  px                3     -0.240963   1 C  px        
-    27     -0.232470   6 C  px               16      0.203342   2 C  px        
-     7     -0.194088   1 C  px               31     -0.183835   6 C  px        
-    42     -0.179607  10 C  px               50      0.156778  11 H  s         
-    46     -0.152937  10 C  px        
+     5      0.277634   1 C  pz                9      0.221772   1 C  pz        
+    19     -0.192476   3 H  s                44     -0.190079  10 C  pz        
+    20     -0.177713   3 H  s                21      0.151416   4 H  s         
+    48     -0.152093  10 C  pz               38      0.148876   9 H  s         
+    43     -0.148323  10 C  py               49     -0.140867  11 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.409948D-01
-              MO Center=  2.6D-02,  6.4D-01,  3.1D-02, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.702162D-01
+              MO Center= -3.1D-01, -5.5D-01,  2.8D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.375922  10 C  pz               44      0.347988  10 C  pz        
-    18      0.312897   2 C  pz               14      0.308926   2 C  pz        
+     4      0.209954   1 C  py               23     -0.196476   5 H  s         
+    27     -0.193627   6 C  px               24     -0.183963   5 H  s         
+     8      0.170787   1 C  py                3     -0.166342   1 C  px        
+    42      0.146276  10 C  px                5     -0.143104   1 C  pz        
+    36     -0.142956   8 H  s                37     -0.142179   8 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.532782D-02
-              MO Center=  2.8D-03,  5.6D-01,  3.0D-02, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.598213D-01
+              MO Center=  2.1D-01,  5.3D-01, -2.5D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.635000  10 C  pz               18      0.614987   2 C  pz        
-    14      0.373309   2 C  pz               44     -0.339478  10 C  pz        
-    20      0.332793   3 H  s                39      0.310661   9 H  s         
-    24     -0.206047   5 H  s                35     -0.191127   7 H  s         
+    42      0.270444  10 C  px               12     -0.231818   2 C  px        
+    46      0.225522  10 C  px               51      0.182565  12 H  s         
+    52      0.181339  12 H  s                 3      0.177961   1 C  px        
+    27      0.158173   6 C  px               16     -0.143882   2 C  px        
+    50     -0.144138  11 H  s                 7      0.136903   1 C  px        
 
- Vector   18  Occ=0.000000D+00  E= 1.186359D-01
-              MO Center=  1.6D-02, -3.5D-01,  5.8D-03, r^2= 6.2D+00
+ Vector   15  Occ=2.000000D+00  E=-3.333824D-01
+              MO Center=  3.0D-01, -2.0D-01,  1.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.252449   1 C  s                30      1.198824   6 C  s         
-    37     -0.675877   8 H  s                24     -0.668856   5 H  s         
-    22     -0.660928   4 H  s                45      0.652149  10 C  s         
-    35     -0.634040   7 H  s                20     -0.612489   3 H  s         
-    39     -0.604169   9 H  s                52     -0.557400  12 H  s         
+    13      0.253489   2 C  py               43     -0.216803  10 C  py        
+    17      0.175630   2 C  py                3     -0.173661   1 C  px        
+    44      0.170297  10 C  pz               35      0.165492   7 H  s         
+    47     -0.166281  10 C  py                4     -0.158850   1 C  py        
+    28     -0.153921   6 C  py               34      0.149566   7 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.577688D-01
-              MO Center=  2.6D-01, -3.4D-01,  3.9D-02, r^2= 5.7D+00
+ Vector   16  Occ=2.000000D+00  E=-2.407932D-01
+              MO Center=  6.0D-01, -3.7D-01,  2.9D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.866605   8 H  s                 8     -0.724759   1 C  py        
-    32     -0.722331   6 C  py               35     -0.697925   7 H  s         
-    22      0.689553   4 H  s                24     -0.685877   5 H  s         
-    39     -0.621112   9 H  s                52      0.616533  12 H  s         
-    20     -0.539692   3 H  s                45     -0.456215  10 C  s         
+    33      0.329241   6 C  pz               29      0.303101   6 C  pz        
+    18      0.282254   2 C  pz               14      0.272996   2 C  pz        
+    32      0.184447   6 C  py               28      0.173738   6 C  py        
+    13      0.136529   2 C  py               17      0.135744   2 C  py        
+    39      0.133033   9 H  s                20      0.127768   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.676494D-01
-              MO Center= -2.9D-01,  7.0D-01,  7.3D-02, r^2= 5.1D+00
+ Vector   17  Occ=0.000000D+00  E= 3.752372D-02
+              MO Center=  5.1D-01, -3.6D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.065379  11 H  s                52     -0.857562  12 H  s         
-    46      0.825000  10 C  px               22      0.682080   4 H  s         
-     7      0.636615   1 C  px               31      0.479762   6 C  px        
-     6      0.469159   1 C  s                30     -0.451904   6 C  s         
-    24     -0.430150   5 H  s                37     -0.396469   8 H  s         
+    33     -0.551531   6 C  pz               18      0.536936   2 C  pz        
+    20      0.339758   3 H  s                14      0.326853   2 C  pz        
+    32     -0.319798   6 C  py               17      0.297509   2 C  py        
+    39      0.291538   9 H  s                29     -0.290082   6 C  pz        
+    22     -0.212528   4 H  s                50     -0.200376  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.837831D-01
-              MO Center= -2.1D-01, -8.0D-01, -8.1D-02, r^2= 6.0D+00
+ Vector   18  Occ=0.000000D+00  E= 1.182890D-01
+              MO Center= -2.3D-01,  6.7D-02, -1.6D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.739547   1 C  s                30     -1.566848   6 C  s         
-    22     -0.884510   4 H  s                20     -0.843449   3 H  s         
-    39      0.819606   9 H  s                35      0.736063   7 H  s         
-    24     -0.680671   5 H  s                37      0.671662   8 H  s         
-     7     -0.323447   1 C  px               16      0.296209   2 C  px        
+     6      1.241695   1 C  s                45      1.221202  10 C  s         
+    22     -0.667041   4 H  s                39     -0.653065   9 H  s         
+    52     -0.646827  12 H  s                24     -0.638714   5 H  s         
+    30      0.638967   6 C  s                50     -0.641897  11 H  s         
+    20     -0.630060   3 H  s                37     -0.534668   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.883390D-01
-              MO Center=  1.4D-01,  1.8D-01, -2.1D-01, r^2= 5.9D+00
+ Vector   19  Occ=0.000000D+00  E= 1.555770D-01
+              MO Center= -3.7D-02,  2.0D-01, -1.2D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.256369  10 C  s                39      0.849657   9 H  s         
-    52     -0.800877  12 H  s                30     -0.793616   6 C  s         
-    50     -0.765344  11 H  s                33      0.676981   6 C  pz        
-    24     -0.598354   5 H  s                20      0.577477   3 H  s         
-    37      0.577900   8 H  s                 9      0.571082   1 C  pz        
+    52      0.863631  12 H  s                46     -0.799174  10 C  px        
+    24      0.779483   5 H  s                50     -0.679403  11 H  s         
+    39     -0.654751   9 H  s                22     -0.597897   4 H  s         
+    37      0.565094   8 H  s                 8      0.481553   1 C  py        
+    20     -0.475899   3 H  s                30     -0.441759   6 C  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.007829D-01
-              MO Center= -3.7D-01, -7.6D-02,  1.2D-01, r^2= 5.8D+00
+ Vector   20  Occ=0.000000D+00  E= 1.684860D-01
+              MO Center=  5.2D-01, -5.5D-01,  4.5D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.252475  10 C  s                 9     -0.916674   1 C  pz        
-    20     -0.875429   3 H  s                24      0.855327   5 H  s         
-    50     -0.781337  11 H  s                52     -0.632653  12 H  s         
-    30     -0.612877   6 C  s                35      0.566107   7 H  s         
-    33     -0.545174   6 C  pz               37      0.494250   8 H  s         
+    35      1.029335   7 H  s                37     -0.909898   8 H  s         
+    24      0.704820   5 H  s                32      0.680183   6 C  py        
+     8      0.610177   1 C  py               52     -0.468811  12 H  s         
+    22     -0.411202   4 H  s                50      0.401465  11 H  s         
+     6      0.391573   1 C  s                46      0.386263  10 C  px        
 
- Vector   24  Occ=0.000000D+00  E= 2.056959D-01
-              MO Center=  2.5D-01, -1.1D+00, -8.0D-02, r^2= 4.4D+00
+ Vector   21  Occ=0.000000D+00  E= 1.834185D-01
+              MO Center= -7.2D-01,  8.9D-02, -3.0D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35     -1.112068   7 H  s                39      1.057014   9 H  s         
-    33      1.035092   6 C  pz               20     -0.894643   3 H  s         
-     9     -0.801273   1 C  pz               24      0.799074   5 H  s         
-    30      0.316150   6 C  s                37     -0.293408   8 H  s         
-    45     -0.290105  10 C  s                29      0.267100   6 C  pz        
+     6      1.777868   1 C  s                45     -1.544848  10 C  s         
+    20     -0.846958   3 H  s                22     -0.839098   4 H  s         
+    39      0.791005   9 H  s                24     -0.761051   5 H  s         
+    50      0.710313  11 H  s                52      0.700279  12 H  s         
+     7     -0.303646   1 C  px               47     -0.235022  10 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.351715D-01
-              MO Center=  1.0D-01,  1.6D-01,  9.8D-02, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.902659D-01
+              MO Center=  1.0D-01, -9.1D-02, -2.1D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37     -1.055609   8 H  s                22      1.010050   4 H  s         
-    32      0.925105   6 C  py                8     -0.801728   1 C  py        
-    50     -0.761662  11 H  s                52      0.724474  12 H  s         
-    46     -0.634803  10 C  px               24     -0.621042   5 H  s         
-    35      0.569923   7 H  s                30      0.501718   6 C  s         
+    30      1.120238   6 C  s                39      0.885917   9 H  s         
+    37     -0.734711   8 H  s                20      0.676089   3 H  s         
+    35     -0.668531   7 H  s                50     -0.662621  11 H  s         
+    22     -0.643670   4 H  s                45     -0.613451  10 C  s         
+    48      0.588806  10 C  pz                8      0.517558   1 C  py        
 
- Vector   26  Occ=0.000000D+00  E= 2.528253D-01
-              MO Center= -8.6D-02, -3.4D-01,  1.8D-03, r^2= 3.6D+00
+ Vector   23  Occ=0.000000D+00  E= 1.997873D-01
+              MO Center=  2.0D-01, -2.1D-01,  2.8D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.848154   2 C  s                 6     -1.136255   1 C  s         
-    31      1.048220   6 C  px               30     -1.042583   6 C  s         
-     7     -0.977148   1 C  px               45     -0.725927  10 C  s         
-    17     -0.702683   2 C  py                8     -0.561450   1 C  py        
-    47      0.375885  10 C  py               52      0.293004  12 H  s         
+    30      1.432352   6 C  s                35     -0.880186   7 H  s         
+    45     -0.782391  10 C  s                37     -0.770972   8 H  s         
+    22      0.734178   4 H  s                 9     -0.685206   1 C  pz        
+    20     -0.659486   3 H  s                52      0.627989  12 H  s         
+    50      0.624243  11 H  s                 6     -0.527524   1 C  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.454655D-01
-              MO Center=  8.2D-02,  2.2D-01,  6.4D-03, r^2= 4.8D+00
+ Vector   24  Occ=0.000000D+00  E= 2.075880D-01
+              MO Center= -8.2D-01,  3.0D-01, -5.5D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.330804   2 C  px               46     -1.472772  10 C  px        
-    30     -1.149845   6 C  s                52      1.144333  12 H  s         
-     6      1.090198   1 C  s                50     -1.076640  11 H  s         
-    32     -0.985751   6 C  py               31      0.952065   6 C  px        
-     8      0.942056   1 C  py                7      0.925942   1 C  px        
+    20      1.060951   3 H  s                39     -1.029728   9 H  s         
+    50      1.005222  11 H  s                22     -0.840133   4 H  s         
+     9      0.833452   1 C  pz               48     -0.807228  10 C  pz        
+    47     -0.528248  10 C  py                8      0.328585   1 C  py        
+    45     -0.267627  10 C  s                52      0.260956  12 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.306800D-01
-              MO Center=  4.8D-02,  1.2D+00,  2.2D-02, r^2= 3.4D+00
+ Vector   25  Occ=0.000000D+00  E= 2.354281D-01
+              MO Center=  2.1D-01, -1.8D-01,  2.3D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.091050   2 C  py               45     -2.902161  10 C  s         
-    47      2.843575  10 C  py               15      2.301047   2 C  s         
-     7      0.878729   1 C  px               31     -0.864033   6 C  px        
-    37      0.629045   8 H  s                22      0.603708   4 H  s         
-     6      0.499347   1 C  s                30      0.410915   6 C  s         
+    24      1.065141   5 H  s                52     -1.012590  12 H  s         
+    35     -0.818924   7 H  s                46      0.819891  10 C  px        
+    37      0.690482   8 H  s                 8      0.678971   1 C  py        
+    22     -0.608789   4 H  s                45      0.576523  10 C  s         
+    50      0.570145  11 H  s                32     -0.479217   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.512273D-01
-              MO Center= -6.1D-02, -5.0D-01,  2.6D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.551650D-01
+              MO Center= -2.5D-01, -3.5D-02, -1.0D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.581433   6 C  px                8      0.510648   1 C  py        
-    27     -0.465771   6 C  px                7     -0.451748   1 C  px        
-     3      0.398216   1 C  px               21     -0.372217   4 H  s         
-    43      0.362930  10 C  py               36     -0.349893   8 H  s         
-     4     -0.328433   1 C  py               32      0.313983   6 C  py        
+    15      2.867510   2 C  s                 6     -1.108892   1 C  s         
+    45     -1.080061  10 C  s                 7     -0.998456   1 C  px        
+    47      0.975628  10 C  py               30     -0.735211   6 C  s         
+    16     -0.607308   2 C  px                8     -0.533507   1 C  py        
+    48     -0.375717  10 C  pz               46      0.367557  10 C  px        
+
+ Vector   27  Occ=0.000000D+00  E= 3.453194D-01
+              MO Center=  2.9D-01, -1.4D-01,  9.9D-02, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.788947   2 C  py               16      1.350920   2 C  px        
+     7      1.276257   1 C  px               32     -1.213382   6 C  py        
+    45     -1.210864  10 C  s                37      1.151642   8 H  s         
+    47      1.139060  10 C  py                6      1.123385   1 C  s         
+    35     -1.096839   7 H  s                18     -0.770287   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.332463D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.922496   6 C  s                16     -2.592383   2 C  px        
+    31     -2.434776   6 C  px               15     -2.327629   2 C  s         
+    17      1.274348   2 C  py               32      1.169361   6 C  py        
+    18     -1.152101   2 C  pz               33     -0.984388   6 C  pz        
+     8     -0.853134   1 C  py               46      0.816454  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.502952D-01
+              MO Center= -4.0D-01,  9.7D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.587213  10 C  px                8      0.570279   1 C  py        
+    42      0.460308  10 C  px                4     -0.452551   1 C  py        
+     9     -0.370271   1 C  pz               23      0.365623   5 H  s         
+    51      0.355150  12 H  s                47     -0.347297  10 C  py        
+    15     -0.307278   2 C  s                27     -0.302229   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.898161D-01
+              MO Center= -3.7D-01, -5.6D-01,  1.7D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.070530   1 C  px                3     -0.703002   1 C  px        
+    16      0.633781   2 C  px               32     -0.562458   6 C  py        
+    46     -0.447360  10 C  px               31     -0.410458   6 C  px        
+     6      0.358651   1 C  s                48     -0.351972  10 C  pz        
+    27      0.319983   6 C  px               15     -0.296409   2 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.049735D-01
+              MO Center=  4.0D-01, -4.9D-02,  4.0D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.823738  10 C  py               29     -0.604816   6 C  pz        
+     9      0.571380   1 C  pz               33      0.552245   6 C  pz        
+    43     -0.447775  10 C  py               14     -0.386614   2 C  pz        
+    17      0.383170   2 C  py               16     -0.321794   2 C  px        
+    49     -0.282940  11 H  s                 5     -0.274170   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.175828D-01
+              MO Center=  1.7D-01,  2.1D-01, -3.8D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.706773   2 C  px               47     -0.700301  10 C  py        
+    48      0.652117  10 C  pz                8      0.610313   1 C  py        
+    15     -0.577442   2 C  s                43      0.504174  10 C  py        
+     7      0.493343   1 C  px               44     -0.481113  10 C  pz        
+    30     -0.435322   6 C  s                18      0.414535   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.675467D-01
+              MO Center= -3.0D-01,  1.5D-01, -9.7D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.925722  10 C  pz                9     -0.743890   1 C  pz        
+    47      0.605967  10 C  py               44     -0.583356  10 C  pz        
+     8     -0.578928   1 C  py                5      0.458665   1 C  pz        
+    19     -0.342698   3 H  s                38      0.341449   9 H  s         
+     4      0.319288   1 C  py               21      0.310138   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.155513D-01
+              MO Center=  6.0D-01, -2.4D-01,  3.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.692844   6 C  pz               29     -0.612193   6 C  pz        
+    17     -0.568608   2 C  py               32      0.537297   6 C  py        
+    16      0.521063   2 C  px               30     -0.496255   6 C  s         
+    28     -0.477368   6 C  py               48     -0.455018  10 C  pz        
+    14      0.323780   2 C  pz                9     -0.322021   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.427403D-01
+              MO Center=  3.8D-01, -7.0D-02,  1.5D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.816089   2 C  px               17      0.761272   2 C  py        
+    13     -0.644527   2 C  py               47      0.634745  10 C  py        
+    30     -0.544036   6 C  s                 8      0.515781   1 C  py        
+    34      0.474424   7 H  s                48     -0.456849  10 C  pz        
+     9     -0.392829   1 C  pz               51     -0.376928  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.522647D-01
+              MO Center=  9.1D-01, -4.7D-01,  4.7D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.647842   1 C  px               36     -0.645312   8 H  s         
+    12     -0.586592   2 C  px               31      0.493812   6 C  px        
+    17      0.469489   2 C  py               30      0.461887   6 C  s         
+    16      0.459359   2 C  px               34     -0.436566   7 H  s         
+    27     -0.411682   6 C  px               46      0.345360  10 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.820299D-01
+              MO Center= -9.7D-02, -3.2D-01,  2.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.545534   2 C  pz                9     -1.015779   1 C  pz        
+    16      1.016375   2 C  px               30     -0.955129   6 C  s         
+    45      0.741665  10 C  s                46     -0.706533  10 C  px        
+    14     -0.629567   2 C  pz                6      0.575773   1 C  s         
+    17     -0.536321   2 C  py                7     -0.485330   1 C  px        
+
+ Vector   38  Occ=0.000000D+00  E= 9.330201D-01
+              MO Center= -1.8D-01, -2.7D-02, -8.0D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.195995   1 C  py               16      1.180909   2 C  px        
+    17     -1.097638   2 C  py               48      0.995373  10 C  pz        
+    30     -0.883275   6 C  s                46     -0.828454  10 C  px        
+     9      0.724954   1 C  pz               47      0.714593  10 C  py        
+    22     -0.710794   4 H  s                50     -0.704861  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.761386D-01
+              MO Center= -6.5D-01,  2.2D-02, -3.0D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.915014   2 C  px               30     -0.810134   6 C  s         
+    18      0.687215   2 C  pz               20     -0.551117   3 H  s         
+     9     -0.540068   1 C  pz               19      0.533615   3 H  s         
+     8      0.520886   1 C  py               17     -0.496466   2 C  py        
+    38      0.483949   9 H  s                21      0.475088   4 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.935169D-01
+              MO Center=  1.9D-01,  8.5D-02, -7.6D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.426631  10 C  px               17     -1.019164   2 C  py        
+    16     -0.925996   2 C  px               52     -0.896139  12 H  s         
+     6     -0.781238   1 C  s                 9     -0.771179   1 C  pz        
+     8      0.766541   1 C  py               24      0.705645   5 H  s         
+    37     -0.696177   8 H  s                42     -0.683128  10 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.042204D+00
+              MO Center= -6.1D-01, -3.5D-02, -2.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.828740   3 H  s                18      0.697682   2 C  pz        
+    19     -0.635583   3 H  s                50     -0.532165  11 H  s         
+    39      0.527842   9 H  s                37     -0.520414   8 H  s         
+    21      0.515812   4 H  s                22     -0.484425   4 H  s         
+    49      0.486610  11 H  s                31      0.477935   6 C  px        
+
+ Vector   42  Occ=0.000000D+00  E= 1.056062D+00
+              MO Center=  6.5D-01, -4.6D-01,  4.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.386324   6 C  py               35      1.231502   7 H  s         
+    37     -1.228413   8 H  s                31      0.886768   6 C  px        
+    46     -0.790264  10 C  px               22      0.761148   4 H  s         
+    28     -0.684391   6 C  py                8     -0.595861   1 C  py        
+    52      0.551911  12 H  s                33     -0.544880   6 C  pz        
+
+ Vector   43  Occ=0.000000D+00  E= 1.083948D+00
+              MO Center= -4.9D-01,  3.6D-01, -7.7D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.129589   9 H  s                20     -0.911374   3 H  s         
+    50     -0.748181  11 H  s                38     -0.741032   9 H  s         
+    22      0.684874   4 H  s                19      0.546300   3 H  s         
+    48      0.489922  10 C  pz                9     -0.455033   1 C  pz        
+    49      0.435281  11 H  s                44     -0.424067  10 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.088129D+00
+              MO Center= -4.4D-01, -2.1D-01,  1.9D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.816661   5 H  s                24     -0.616800   5 H  s         
+    32     -0.597979   6 C  py               51     -0.575569  12 H  s         
+    46      0.508654  10 C  px               31     -0.495239   6 C  px        
+    49      0.481396  11 H  s                21     -0.470767   4 H  s         
+    22      0.455400   4 H  s                50     -0.427830  11 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.115790D+00
+              MO Center=  1.3D-01, -1.9D-01,  1.3D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.022620   5 H  s                51     -0.752989  12 H  s         
+    52      0.751369  12 H  s                23     -0.716827   5 H  s         
+    35     -0.619010   7 H  s                30      0.546267   6 C  s         
+    37     -0.526708   8 H  s                 6     -0.500848   1 C  s         
+    31      0.498513   6 C  px               16     -0.373632   2 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.147192D+00
+              MO Center= -1.4D-01,  4.9D-01, -3.8D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.025235  10 C  py               52     -0.960962  12 H  s         
+    17      0.689928   2 C  py                6     -0.610579   1 C  s         
+    24      0.601939   5 H  s                46      0.593703  10 C  px        
+    50     -0.596217  11 H  s                16     -0.589284   2 C  px        
+    31     -0.547149   6 C  px               38      0.529579   9 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.164240D+00
+              MO Center=  5.9D-03, -2.9D-01,  2.1D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.620067   2 C  px               30     -1.588149   6 C  s         
+    31      1.380026   6 C  px               17     -1.289636   2 C  py        
+    18      1.142937   2 C  pz               45      0.856777  10 C  s         
+     8      0.774917   1 C  py               35     -0.724545   7 H  s         
+    15      0.639887   2 C  s                12     -0.636346   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.428975D+00
+              MO Center=  5.0D-01, -3.4D-01,  2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.332643   6 C  s                26     -1.262017   6 C  s         
+    11     -0.926824   2 C  s                15      0.882180   2 C  s         
+    16     -0.846359   2 C  px               37     -0.627841   8 H  s         
+    35     -0.600460   7 H  s                 2     -0.548972   1 C  s         
+    45      0.544733  10 C  s                41     -0.528869  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.516552D+00
+              MO Center=  6.6D-01, -4.5D-01,  3.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.089621   2 C  py               32     -2.266181   6 C  py        
+    16      2.240986   2 C  px               45     -1.598492  10 C  s         
+    31     -1.441572   6 C  px               18     -1.343488   2 C  pz        
+     6      1.305920   1 C  s                33      1.039663   6 C  pz        
+     7      0.824552   1 C  px               35     -0.821773   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.752756D+00
+              MO Center=  4.3D-01, -2.5D-01,  1.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.629330   6 C  s                 6     -2.188465   1 C  s         
+    16     -1.827559   2 C  px               45     -1.767530  10 C  s         
+    15     -1.647578   2 C  s                26     -1.284366   6 C  s         
+     2      0.983478   1 C  s                41      0.971226  10 C  s         
+    31     -0.831969   6 C  px               32      0.731040   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.904112D+00
+              MO Center=  1.4D-01, -5.9D-03,  3.6D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.096189   2 C  s                45     -2.932442  10 C  s         
+    30     -2.379532   6 C  s                 6     -2.262854   1 C  s         
+    11     -1.650913   2 C  s                41      1.037844  10 C  s         
+     2      0.789022   1 C  s                31      0.642431   6 C  px        
+    47      0.560078  10 C  py                7     -0.548547   1 C  px        
+
+ Vector   52  Occ=0.000000D+00  E= 2.043998D+00
+              MO Center= -5.8D-01,  8.3D-02, -1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.257669   1 C  s                45     -3.849282  10 C  s         
+    17      2.182653   2 C  py               16      1.650184   2 C  px        
+     2     -1.554555   1 C  s                41      1.440394  10 C  s         
+    18     -0.874271   2 C  pz                7      0.795818   1 C  px        
+    32     -0.795860   6 C  py               47      0.760610  10 C  py        
 
 
  center of mass
  --------------
- x =  -0.00835254 y =   0.04753429 z =   0.04975703
+ x =   0.16221170 y =  -0.23584510 z =   0.10926331
 
  moments of inertia (a.u.)
  ------------------
-         200.783673120706          -3.870177938341          18.664016455010
-          -3.870177938341         213.920734506410          -0.157794238319
-          18.664016455010          -0.157794238319         388.142993685581
+         209.327120675759         -23.051695671594         -22.040442944552
+         -23.051695671594         248.419275018911          74.744588232588
+         -22.040442944552          74.744588232588         340.360342830541
 
      Multipole analysis of the density
      ---------------------------------
@@ -104465,19 +179004,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.023041      0.146014      0.146014     -0.315069
-     1   0 1 0     -0.201390     -0.127322     -0.127322      0.053255
-     1   0 0 1     -0.073081     -0.659329     -0.659329      1.245577
+     1   1 0 0     -0.159306     -2.117351     -2.117351      4.075396
+     1   0 1 0      0.045874      3.585747      3.585747     -7.125619
+     1   0 0 1     -0.112818     -1.419473     -1.419473      2.726128
 
-     2   2 0 0    -18.867512    -75.233138    -75.233138    131.598763
-     2   1 1 0      0.052866     -1.171502     -1.171502      2.395869
-     2   1 0 1     -0.163450      5.852131      5.852131    -11.867711
-     2   0 2 0    -19.195707    -70.016395    -70.016395    120.837083
-     2   0 1 1     -0.154013     -0.014034     -0.014034     -0.125944
-     2   0 0 2    -20.865977    -16.679563    -16.679563     12.493148
+     2   2 0 0    -19.121743    -71.354805    -71.354805    123.587867
+     2   1 1 0      0.364860     -7.122173     -7.122173     14.609205
+     2   1 0 1      0.060626     -6.701136     -6.701136     13.462898
+     2   0 2 0    -19.441359    -60.136833    -60.136833    100.832308
+     2   0 1 1     -0.573384     23.490349     23.490349    -47.554081
+     2   0 0 2    -20.490680    -30.798907    -30.798907     41.107135
 
 
- Parallel integral file used      21 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -104498,28 +179098,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.451058  -1.243438   0.270033    0.000522  -0.001061  -0.000434
-   2 C      -0.011108   0.254571   0.155476    0.000005   0.000422   0.003438
-   3 H      -2.746602  -2.260173  -1.523220   -0.000727  -0.001426  -0.001134
-   4 H      -4.069885  -0.002710   0.587597    0.001614   0.000368  -0.000864
-   5 H      -2.377100  -2.682067   1.764803    0.000358  -0.001865  -0.000676
-   6 C       2.324856  -1.339444  -0.202263   -0.000941   0.002236   0.001779
-   7 H       2.453905  -2.854535   1.205655    0.000514   0.000453   0.000538
-   8 H       4.059751  -0.215539  -0.132232    0.000834  -0.000065   0.000616
-   9 H       2.148365  -2.195233  -2.082976   -0.005541   0.004921   0.000114
-  10 C       0.111990   2.766948   0.034468    0.000933  -0.000055  -0.000381
-  11 H      -1.562499   3.945511   0.114336   -0.000227  -0.001371  -0.000794
-  12 H       1.930915   3.686184  -0.234670    0.002656  -0.002557  -0.002203
+   1 C      -2.260748  -1.549713   0.361883   -0.000088   0.000815  -0.002051
+   2 C       0.303854  -0.282701   0.273051   -0.000797   0.001317  -0.001125
+   3 H      -2.891611  -2.081264  -1.549344   -0.001985  -0.001029  -0.000933
+   4 H      -3.693061  -0.264298   1.131402    0.000097   0.000047  -0.001272
+   5 H      -2.191323  -3.256259   1.516988    0.001445   0.001785  -0.001318
+   6 C       2.418860  -1.314699   1.150473   -0.000426   0.000342  -0.005483
+   7 H       2.403293  -3.086047   2.164654   -0.002179   0.004169  -0.000650
+   8 H       4.216885  -0.358071   0.905402   -0.001070   0.001633  -0.002338
+   9 H       0.023854   1.470609  -3.149067    0.005330  -0.014655   0.006568
+  10 C       0.375709   2.132389  -1.217945   -0.000867   0.001542   0.002015
+  11 H      -1.046039   3.489886  -0.544764    0.001275   0.002677   0.006751
+  12 H       2.227347   3.048179  -1.153909   -0.000735   0.001357  -0.000164
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.11   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     2
- neb: final energy  -156.37130121976452     
+ neb: final energy  -156.36941467337246     
  neb: running bead                     3
 
                                  NWChem DFT Module
@@ -104529,6 +179129,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -104545,9 +179155,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -104576,7 +179186,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -104588,316 +179198,568 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    733.1
-   Time prior to 1st pass:    733.1
+   Time after variat. SCF:    120.1
+   Time prior to 1st pass:    120.1
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214733
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.929D+05 #integrals = 8.767D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1145156
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3633828947 -2.76D+02  1.79D-04  7.38D-05   733.7
- d= 0,ls=0.0,diis     2   -156.3633985558 -1.57D-05  2.83D-05  6.48D-07   734.1
- d= 0,ls=0.0,diis     3   -156.3633986570 -1.01D-07  1.20D-05  6.00D-07   734.4
- d= 0,ls=0.0,diis     4   -156.3633987302 -7.33D-08  4.08D-06  4.84D-08   734.6
- d= 0,ls=0.0,diis     5   -156.3633987357 -5.51D-09  1.37D-06  7.82D-09   734.9
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3633987368 -1.04D-09  2.56D-07  9.90D-11   735.2
- d= 0,ls=0.0,diis     7   -156.3633987368 -1.63D-11  7.89D-08  5.56D-12   735.5
+ d= 0,ls=0.0,diis     1   -156.3713787846 -2.76D+02  1.65D-05  6.13D-07   120.2
+ d= 0,ls=0.0,diis     2   -156.3713788741 -8.95D-08  6.92D-06  4.90D-08   120.2
 
 
-         Total DFT energy =     -156.363398736794
-      One electron energy =     -446.024547125408
-           Coulomb energy =      194.287322312468
-    Exchange-Corr. energy =      -24.601110383264
- Nuclear repulsion energy =      119.974936459411
+         Total DFT energy =     -156.371378874112
+      One electron energy =     -445.404530711084
+           Coulomb energy =      193.974881841951
+    Exchange-Corr. energy =      -24.600270668070
+ Nuclear repulsion energy =      119.658540663092
 
- Numeric. integr. density =       31.999984911849
+ Numeric. integr. density =       31.999992927562
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009919D+01
-              MO Center=  5.9D-02,  1.5D+00,  1.7D-02, r^2= 3.1D-02
+ Vector    1  Occ=2.000000D+00  E=-1.012812D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.4D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985140  10 C  s         
+    10      0.985450   2 C  s                11      0.110126   2 C  s         
+    15     -0.095743   2 C  s                30      0.033338   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.084833D-01
-              MO Center=  5.5D-02,  4.6D-02,  4.0D-02, r^2= 1.8D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011342D+01
+              MO Center= -1.2D+00, -8.0D-01,  1.8D-01, r^2= 1.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.338555   2 C  s                30      0.251267   6 C  s         
-     6      0.223781   1 C  s                45      0.187419  10 C  s         
-    11      0.168914   2 C  s                10     -0.162076   2 C  s         
+     1      0.979813   1 C  s                 2      0.112114   1 C  s         
+    40     -0.111537  10 C  s                 6     -0.095155   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.914261D-01
-              MO Center= -4.8D-01, -5.5D-01,  7.3D-02, r^2= 2.6D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011108D+01
+              MO Center=  1.8D-01,  1.1D+00, -6.4D-01, r^2= 1.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.534216   1 C  s                30     -0.357591   6 C  s         
-     1     -0.175204   1 C  s                 2      0.165885   1 C  s         
+    40      0.979696  10 C  s                41      0.111639  10 C  s         
+     1      0.110283   1 C  s                45     -0.093010  10 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.773975D-01
-              MO Center=  3.6D-01,  3.7D-01, -3.1D-03, r^2= 2.6D+00
+ Vector    4  Occ=2.000000D+00  E=-1.009988D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.2D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.412215  10 C  s                30      0.400064   6 C  s         
-    13     -0.193992   2 C  py               41     -0.168967  10 C  s         
-    40      0.161310  10 C  s         
+    25      0.985132   6 C  s                26      0.106530   6 C  s         
+    30     -0.081343   6 C  s                15      0.025453   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.171508D-01
-              MO Center=  3.7D-02,  4.2D-01,  3.4D-02, r^2= 3.5D+00
+ Vector    5  Occ=2.000000D+00  E=-8.054150D-01
+              MO Center=  1.2D-01, -1.2D-01,  5.5D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.476744   2 C  s                45     -0.285421  10 C  s         
-    43     -0.203376  10 C  py               30     -0.199530   6 C  s         
-     6     -0.186949   1 C  s                27     -0.150152   6 C  px        
+    15      0.333053   2 C  s                45      0.244043  10 C  s         
+     6      0.234003   1 C  s                30      0.195942   6 C  s         
+    11      0.171395   2 C  s                10     -0.162325   2 C  s         
+    26      0.112509   6 C  s                25     -0.101850   6 C  s         
+    40     -0.102314  10 C  s                41      0.101520  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.528456D-01
-              MO Center=  2.6D-02,  4.1D-01,  6.2D-02, r^2= 3.3D+00
+ Vector    6  Occ=2.000000D+00  E=-6.908400D-01
+              MO Center= -5.5D-01, -5.2D-02, -1.3D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.260932  10 C  px               12      0.194975   2 C  px        
-    28      0.184921   6 C  py               46      0.168957  10 C  px        
-    49     -0.163536  11 H  s         
+     6      0.501287   1 C  s                45     -0.417583  10 C  s         
+     1     -0.164086   1 C  s                 2      0.155161   1 C  s         
+    40      0.136356  10 C  s                41     -0.128230  10 C  s         
+    13     -0.100704   2 C  py               23      0.099630   5 H  s         
+    12     -0.097963   2 C  px               19      0.092898   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.440416D-01
-              MO Center= -1.3D-02,  1.1D-01,  8.4D-02, r^2= 3.5D+00
+ Vector    7  Occ=2.000000D+00  E=-6.787704D-01
+              MO Center=  4.9D-01, -1.3D-01,  1.3D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.215170   2 C  py               27      0.209499   6 C  px        
-    43     -0.201216  10 C  py                3     -0.175521   1 C  px        
-    21      0.154484   4 H  s         
+    30      0.415130   6 C  s                45     -0.347546  10 C  s         
+     6     -0.224860   1 C  s                26      0.172484   6 C  s         
+    25     -0.163860   6 C  s                12      0.153162   2 C  px        
+    40      0.113227  10 C  s                41     -0.108396  10 C  s         
+    34      0.096711   7 H  s                13     -0.093746   2 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.353633D-01
-              MO Center=  1.2D-01, -6.2D-01, -7.3D-02, r^2= 2.8D+00
+ Vector    8  Occ=2.000000D+00  E=-5.193648D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.263652   6 C  pz                5      0.206338   1 C  pz        
-    33      0.189023   6 C  pz               38     -0.178321   9 H  s         
-    39     -0.159403   9 H  s                 9      0.150455   1 C  pz        
+    15      0.467817   2 C  s                30     -0.281446   6 C  s         
+    45     -0.192576  10 C  s                 6     -0.186958   1 C  s         
+    27     -0.179113   6 C  px                3      0.144137   1 C  px        
+    43     -0.141589  10 C  py               11      0.138226   2 C  s         
+    10     -0.134393   2 C  s                34     -0.125157   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.866359D-01
-              MO Center= -4.3D-01, -8.4D-01, -1.2D-01, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.517795D-01
+              MO Center=  4.6D-01, -3.0D-01,  2.5D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.306241   1 C  pz                9      0.244836   1 C  pz        
-    29     -0.226051   6 C  pz               19     -0.207521   3 H  s         
-    20     -0.195038   3 H  s                33     -0.181747   6 C  pz        
-    38      0.150845   9 H  s         
+    28      0.227446   6 C  py                3     -0.170735   1 C  px        
+    34     -0.157904   7 H  s                13      0.144931   2 C  py        
+    32      0.144759   6 C  py               12      0.136678   2 C  px        
+    36      0.133130   8 H  s                42      0.127564  10 C  px        
+    35     -0.126303   7 H  s                27      0.117858   6 C  px        
 
- Vector   13  Occ=2.000000D+00  E=-3.719702D-01
-              MO Center= -5.3D-01, -1.0D-02,  1.9D-01, r^2= 3.7D+00
+ Vector   10  Occ=2.000000D+00  E=-4.441638D-01
+              MO Center=  1.7D-01, -1.8D-01,  1.2D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.279801   1 C  py                8      0.220591   1 C  py        
-    42      0.200011  10 C  px               21      0.173131   4 H  s         
-    23     -0.169039   5 H  s                24     -0.165847   5 H  s         
-    22      0.159664   4 H  s                51      0.154815  12 H  s         
-    52      0.152941  12 H  s         
+    27      0.196868   6 C  px                4      0.194381   1 C  py        
+    42     -0.177275  10 C  px               12     -0.175633   2 C  px        
+    23     -0.153585   5 H  s                51     -0.147052  12 H  s         
+     8      0.138947   1 C  py               30      0.131848   6 C  s         
+    43     -0.132000  10 C  py               46     -0.130517  10 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.617107D-01
-              MO Center=  6.6D-01, -2.9D-01,  6.9D-02, r^2= 2.9D+00
+ Vector   11  Occ=2.000000D+00  E=-4.334039D-01
+              MO Center= -4.8D-01,  2.6D-01, -3.5D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.271942   6 C  py               13     -0.237436   2 C  py        
-    32      0.219033   6 C  py               43      0.210772  10 C  py        
-    36      0.184975   8 H  s                37      0.183927   8 H  s         
-    35     -0.159925   7 H  s                34     -0.151736   7 H  s         
+    44      0.223358  10 C  pz                5      0.184131   1 C  pz        
+    48      0.162846  10 C  pz               38     -0.160567   9 H  s         
+    39     -0.144623   9 H  s                 4      0.135910   1 C  py        
+     9      0.134662   1 C  pz               43      0.134115  10 C  py        
+    49      0.129738  11 H  s                21      0.128257   4 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.309469D-01
-              MO Center=  3.0D-02,  2.2D-01,  4.9D-02, r^2= 3.1D+00
+ Vector   12  Occ=2.000000D+00  E=-3.861987D-01
+              MO Center= -7.9D-01,  8.4D-02, -3.6D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.293309   2 C  px                3     -0.229073   1 C  px        
-    27     -0.223498   6 C  px               16      0.205228   2 C  px        
-     7     -0.188116   1 C  px               31     -0.176411   6 C  px        
-    42     -0.170071  10 C  px               50      0.162772  11 H  s         
+     5      0.265038   1 C  pz                9      0.211900   1 C  pz        
+    44     -0.205550  10 C  pz               19     -0.184444   3 H  s         
+    20     -0.169384   3 H  s                48     -0.163818  10 C  pz        
+    38      0.159880   9 H  s                43     -0.153464  10 C  py        
+    21      0.150939   4 H  s                49     -0.142771  11 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.382435D-01
-              MO Center=  2.8D-02,  6.6D-01,  5.1D-02, r^2= 2.1D+00
+ Vector   13  Occ=2.000000D+00  E=-3.697074D-01
+              MO Center= -2.6D-01, -4.7D-01,  2.4D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.371402  10 C  pz               44      0.344994  10 C  pz        
-    18      0.317826   2 C  pz               14      0.308225   2 C  pz        
+     4      0.210585   1 C  py               23     -0.195425   5 H  s         
+    24     -0.183875   5 H  s                27     -0.178740   6 C  px        
+     8      0.170177   1 C  py               42      0.169599  10 C  px        
+     3     -0.149459   1 C  px                5     -0.144887   1 C  pz        
+    36     -0.139922   8 H  s                37     -0.137101   8 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.293440D-02
-              MO Center= -2.8D-02,  5.6D-01,  4.9D-02, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.626011D-01
+              MO Center=  1.9D-01,  4.4D-01, -2.0D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.620829  10 C  pz               18      0.614895   2 C  pz        
-    20      0.398167   3 H  s                14      0.371153   2 C  pz        
-    39      0.346669   9 H  s                44     -0.329311  10 C  pz        
-     6     -0.155921   1 C  s         
+    42      0.256026  10 C  px               12     -0.231129   2 C  px        
+    46      0.214065  10 C  px                3      0.179110   1 C  px        
+    27      0.168143   6 C  px               51      0.167924  12 H  s         
+    52      0.163571  12 H  s                16     -0.144185   2 C  px        
+    50     -0.144494  11 H  s                 7      0.137576   1 C  px        
 
- Vector   18  Occ=0.000000D+00  E= 1.173560D-01
-              MO Center=  3.8D-02, -4.1D-01,  1.6D-02, r^2= 6.0D+00
+ Vector   15  Occ=2.000000D+00  E=-3.339236D-01
+              MO Center=  2.9D-01, -2.1D-01,  1.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.251314   1 C  s                30      1.170107   6 C  s         
-    24     -0.723468   5 H  s                35     -0.653503   7 H  s         
-    37     -0.631404   8 H  s                22     -0.622034   4 H  s         
-    39     -0.613882   9 H  s                45      0.610973  10 C  s         
-    20     -0.582296   3 H  s                52     -0.570811  12 H  s         
+    13      0.242892   2 C  py               43     -0.215291  10 C  py        
+     3     -0.185854   1 C  px               17      0.167421   2 C  py        
+    47     -0.166112  10 C  py                4     -0.159387   1 C  py        
+    35      0.160094   7 H  s                44      0.156611  10 C  pz        
+    28     -0.150983   6 C  py               37     -0.147327   8 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.587167D-01
-              MO Center=  4.3D-01, -2.4D-01,  9.3D-02, r^2= 5.6D+00
+ Vector   16  Occ=2.000000D+00  E=-2.410781D-01
+              MO Center=  6.0D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.921638   8 H  s                35     -0.715183   7 H  s         
-    52      0.705472  12 H  s                 8     -0.699766   1 C  py        
-    32     -0.700221   6 C  py               24     -0.673296   5 H  s         
-    22      0.669093   4 H  s                39     -0.578882   9 H  s         
-    45     -0.512217  10 C  s                31     -0.484629   6 C  px        
+    33      0.331587   6 C  pz               29      0.305281   6 C  pz        
+    18      0.277936   2 C  pz               14      0.268663   2 C  pz        
+    32      0.180115   6 C  py               28      0.169083   6 C  py        
+    13      0.144954   2 C  py               17      0.142349   2 C  py        
+    39      0.131972   9 H  s                20      0.128270   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.693735D-01
-              MO Center= -4.1D-01,  7.0D-01,  1.2D-01, r^2= 5.1D+00
+ Vector   17  Occ=0.000000D+00  E= 3.652851D-02
+              MO Center=  5.2D-01, -3.5D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.148688  11 H  s                46      0.799597  10 C  px        
-    22      0.755112   4 H  s                52     -0.740975  12 H  s         
-     7      0.682079   1 C  px               35      0.436485   7 H  s         
-    24     -0.423656   5 H  s                31      0.417976   6 C  px        
-    16      0.364756   2 C  px                6      0.354348   1 C  s         
+    33     -0.555046   6 C  pz               18      0.528279   2 C  pz        
+    14      0.324302   2 C  pz               20      0.324878   3 H  s         
+    32     -0.311290   6 C  py               17      0.304085   2 C  py        
+    39      0.299477   9 H  s                29     -0.293035   6 C  pz        
+    22     -0.216542   4 H  s                50     -0.202085  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.804072D-01
-              MO Center= -2.1D-01,  4.4D-02, -2.1D-01, r^2= 5.8D+00
+ Vector   18  Occ=0.000000D+00  E= 1.191963D-01
+              MO Center= -2.2D-01,  5.3D-02, -1.3D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.066838  10 C  s                20      0.858142   3 H  s         
-    52     -0.836431  12 H  s                 6     -0.801830   1 C  s         
-    22      0.722310   4 H  s                35     -0.660829   7 H  s         
-    39      0.649785   9 H  s                 9      0.595321   1 C  pz        
-    33      0.597401   6 C  pz               50     -0.570934  11 H  s         
+     6      1.252957   1 C  s                45      1.219243  10 C  s         
+    52     -0.669425  12 H  s                22     -0.664265   4 H  s         
+    24     -0.656362   5 H  s                30      0.645133   6 C  s         
+    50     -0.638715  11 H  s                20     -0.628115   3 H  s         
+    39     -0.628411   9 H  s                37     -0.543069   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.841375D-01
-              MO Center=  1.1D-02, -8.7D-01, -1.7D-01, r^2= 5.6D+00
+ Vector   19  Occ=0.000000D+00  E= 1.572503D-01
+              MO Center= -8.6D-02,  2.1D-01, -1.3D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.656767   1 C  s                30     -1.660983   6 C  s         
-    39      1.095427   9 H  s                24     -0.898184   5 H  s         
-    37      0.703635   8 H  s                20     -0.690416   3 H  s         
-    22     -0.646905   4 H  s                35      0.510622   7 H  s         
-    33      0.392716   6 C  pz               16      0.317194   2 C  px        
+    52      0.862582  12 H  s                46     -0.801484  10 C  px        
+    24      0.750511   5 H  s                50     -0.690722  11 H  s         
+    22     -0.652892   4 H  s                39     -0.637861   9 H  s         
+    37      0.570800   8 H  s                20     -0.515814   3 H  s         
+     8      0.486469   1 C  py                7     -0.437687   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.034499D-01
-              MO Center= -2.9D-01,  1.1D-01,  8.0D-02, r^2= 5.9D+00
+ Vector   20  Occ=0.000000D+00  E= 1.679975D-01
+              MO Center=  5.0D-01, -5.6D-01,  4.3D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.347416  10 C  s                 9     -0.869022   1 C  pz        
-    50     -0.861181  11 H  s                20     -0.856874   3 H  s         
-    30     -0.766560   6 C  s                24      0.732065   5 H  s         
-    52     -0.674394  12 H  s                37      0.598487   8 H  s         
-    35      0.530019   7 H  s                22      0.506007   4 H  s         
+    35      1.042270   7 H  s                37     -0.886054   8 H  s         
+    32      0.680012   6 C  py               24      0.663125   5 H  s         
+     8      0.581904   1 C  py                6      0.461454   1 C  s         
+    45     -0.449503  10 C  s                52     -0.433546  12 H  s         
+    22     -0.423224   4 H  s                50      0.415547  11 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.083725D-01
-              MO Center=  1.9D-01, -9.7D-01, -1.5D-01, r^2= 4.7D+00
+ Vector   21  Occ=0.000000D+00  E= 1.837542D-01
+              MO Center= -6.7D-01,  6.7D-02, -3.1D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.045232   7 H  s                39     -1.023835   9 H  s         
-    33     -0.985612   6 C  pz               20      0.966225   3 H  s         
-     9      0.817513   1 C  pz               24     -0.631503   5 H  s         
-    30     -0.552606   6 C  s                37      0.518577   8 H  s         
-    22     -0.413960   4 H  s                15      0.320022   2 C  s         
+     6      1.744841   1 C  s                45     -1.566288  10 C  s         
+    20     -0.835458   3 H  s                24     -0.836768   5 H  s         
+    39      0.798234   9 H  s                22     -0.752791   4 H  s         
+    50      0.722256  11 H  s                52      0.709916  12 H  s         
+     7     -0.284301   1 C  px               37      0.253212   8 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.333997D-01
-              MO Center=  3.9D-02,  8.6D-02,  2.2D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.901001D-01
+              MO Center=  3.3D-01, -1.9D-01, -1.2D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.960145   4 H  s                37     -0.962530   8 H  s         
-    32      0.947742   6 C  py               50     -0.838495  11 H  s         
-    24     -0.771763   5 H  s                 8     -0.765511   1 C  py        
-    35      0.742254   7 H  s                52      0.653347  12 H  s         
-    46     -0.647935  10 C  px               15     -0.616475   2 C  s         
+    30      1.273898   6 C  s                39      0.840843   9 H  s         
+    37     -0.820424   8 H  s                35     -0.760380   7 H  s         
+    45     -0.741040  10 C  s                20      0.609281   3 H  s         
+    22     -0.586287   4 H  s                52      0.540735  12 H  s         
+    50     -0.533687  11 H  s                48      0.515757  10 C  pz        
 
- Vector   26  Occ=0.000000D+00  E= 2.576318D-01
-              MO Center= -1.2D-01, -3.3D-01,  1.2D-02, r^2= 3.7D+00
+ Vector   23  Occ=0.000000D+00  E= 2.003224D-01
+              MO Center= -1.1D-01, -2.6D-01,  2.1D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.828610   2 C  s                 6     -1.146856   1 C  s         
-    31      1.095250   6 C  px               30     -1.026953   6 C  s         
-     7     -0.937770   1 C  px               45     -0.741705  10 C  s         
-    17     -0.683517   2 C  py                8     -0.666205   1 C  py        
-    37     -0.438854   8 H  s                47      0.397648  10 C  py        
+    30      1.288416   6 C  s                22      0.828008   4 H  s         
+    20     -0.805798   3 H  s                35     -0.804755   7 H  s         
+     9     -0.794406   1 C  pz               37     -0.663684   8 H  s         
+    45     -0.646128  10 C  s                50      0.629618  11 H  s         
+    52      0.521142  12 H  s                48     -0.517488  10 C  pz        
 
- Vector   27  Occ=0.000000D+00  E= 3.444290D-01
-              MO Center=  1.5D-01,  2.3D-01,  1.1D-02, r^2= 4.8D+00
+ Vector   24  Occ=0.000000D+00  E= 2.065386D-01
+              MO Center= -7.4D-01,  4.3D-01, -5.6D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.289047   2 C  px               46     -1.454793  10 C  px        
-    52      1.180534  12 H  s                30     -1.170934   6 C  s         
-     6      1.037198   1 C  s                50     -1.042065  11 H  s         
-    31      0.996728   6 C  px               32     -0.946984   6 C  py        
-     8      0.939814   1 C  py                7      0.856701   1 C  px        
+    39     -1.060263   9 H  s                50      1.061739  11 H  s         
+    20      0.974458   3 H  s                48     -0.830321  10 C  pz        
+    22     -0.821434   4 H  s                 9      0.758002   1 C  pz        
+    47     -0.570288  10 C  py                8      0.346101   1 C  py        
+    52      0.259857  12 H  s                45     -0.246825  10 C  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.191462D-01
-              MO Center=  4.7D-02,  1.2D+00,  3.2D-02, r^2= 3.3D+00
+ Vector   25  Occ=0.000000D+00  E= 2.353063D-01
+              MO Center=  2.3D-01, -1.2D-01,  1.8D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.078613   2 C  py               45     -2.942289  10 C  s         
-    47      2.765501  10 C  py               15      2.281695   2 C  s         
-     7      0.888920   1 C  px               31     -0.812989   6 C  px        
-    37      0.586868   8 H  s                 6      0.560326   1 C  s         
-    22      0.536366   4 H  s                32     -0.389115   6 C  py        
+    52     -1.044091  12 H  s                24      1.035441   5 H  s         
+    46      0.838178  10 C  px               35     -0.772210   7 H  s         
+    37      0.718758   8 H  s                 8      0.672081   1 C  py        
+    22     -0.614205   4 H  s                50      0.558966  11 H  s         
+    45      0.512113  10 C  s                32     -0.475310   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.530480D-01
-              MO Center= -1.0D-01, -4.6D-01,  5.9D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.532083D-01
+              MO Center= -2.5D-01, -2.7D-02, -9.7D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.597984   6 C  px                8      0.584789   1 C  py        
-    27     -0.455797   6 C  px               43      0.384772  10 C  py        
-    21     -0.370539   4 H  s                 7     -0.368185   1 C  px        
-     3      0.359151   1 C  px                4     -0.353055   1 C  py        
-    36     -0.337244   8 H  s                23      0.286878   5 H  s         
+    15      2.865031   2 C  s                 6     -1.126426   1 C  s         
+    45     -1.060168  10 C  s                 7     -0.990200   1 C  px        
+    47      0.948433  10 C  py               30     -0.726929   6 C  s         
+    16     -0.605154   2 C  px                8     -0.533435   1 C  py        
+    48     -0.419109  10 C  pz               18     -0.360942   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.457254D-01
+              MO Center=  2.8D-01, -1.5D-01,  1.0D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.796059   2 C  py               16      1.318807   2 C  px        
+     7      1.286570   1 C  px               32     -1.189792   6 C  py        
+    45     -1.170689  10 C  s                37      1.141608   8 H  s         
+    47      1.133095  10 C  py                6      1.118926   1 C  s         
+    35     -1.089644   7 H  s                18     -0.784725   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.334231D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.904454   6 C  s                16     -2.598411   2 C  px        
+    31     -2.421773   6 C  px               15     -2.322945   2 C  s         
+    17      1.243424   2 C  py               32      1.182867   6 C  py        
+    18     -1.166674   2 C  pz               33     -1.009139   6 C  pz        
+     8     -0.855848   1 C  py               46      0.815872  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.500300D-01
+              MO Center= -3.9D-01,  8.3D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.589949  10 C  px                8      0.562536   1 C  py        
+    42      0.457507  10 C  px                4     -0.446146   1 C  py        
+     9     -0.374315   1 C  pz               23      0.368848   5 H  s         
+    51      0.354148  12 H  s                47     -0.320801  10 C  py        
+    27     -0.310872   6 C  px               15     -0.287402   2 C  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.902824D-01
+              MO Center= -3.2D-01, -5.2D-01,  1.5D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.060204   1 C  px                3     -0.692061   1 C  px        
+    16      0.588154   2 C  px               32     -0.588115   6 C  py        
+    46     -0.453299  10 C  px               31     -0.408685   6 C  px        
+    48     -0.363419  10 C  pz                6      0.338954   1 C  s         
+    47      0.305888  10 C  py               27      0.303286   6 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.023941D-01
+              MO Center=  3.8D-01, -5.2D-02,  3.2D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.797962  10 C  py               29     -0.594791   6 C  pz        
+     9      0.567904   1 C  pz               33      0.530437   6 C  pz        
+    43     -0.443565  10 C  py               14     -0.391374   2 C  pz        
+    17      0.362461   2 C  py               16     -0.356992   2 C  px        
+    49     -0.282823  11 H  s                 5     -0.266561   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.155976D-01
+              MO Center=  1.6D-01,  2.1D-01, -3.8D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.712226  10 C  py               16      0.706186   2 C  px        
+    48      0.669243  10 C  pz               15     -0.612736   2 C  s         
+     8      0.607736   1 C  py                7      0.502642   1 C  px        
+    43      0.501890  10 C  py               44     -0.474723  10 C  pz        
+    30     -0.433074   6 C  s                18      0.425179   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.677252D-01
+              MO Center= -3.5D-01,  1.3D-01, -8.7D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.910282  10 C  pz                9     -0.797799   1 C  pz        
+     8     -0.573629   1 C  py               44     -0.565128  10 C  pz        
+    47      0.554619  10 C  py                5      0.480314   1 C  pz        
+    19     -0.346274   3 H  s                38      0.342028   9 H  s         
+     4      0.331496   1 C  py               21      0.307692   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.135832D-01
+              MO Center=  6.5D-01, -2.9D-01,  3.6D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.755265   6 C  pz               29     -0.666534   6 C  pz        
+    32      0.514032   6 C  py               17     -0.485941   2 C  py        
+    28     -0.456606   6 C  py               16      0.424842   2 C  px        
+    48     -0.397059  10 C  pz               30     -0.372576   6 C  s         
+    14      0.336229   2 C  pz                9     -0.286397   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.424921D-01
+              MO Center=  3.0D-01, -1.4D-01,  1.5D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.880565   2 C  py               16      0.712679   2 C  px        
+    47      0.696926  10 C  py               13     -0.644948   2 C  py        
+    48     -0.510215  10 C  pz                8      0.505418   1 C  py        
+    34      0.481141   7 H  s                 7      0.469718   1 C  px        
+    30     -0.385056   6 C  s                51     -0.360282  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.513009D-01
+              MO Center=  9.6D-01, -5.3D-01,  5.0D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.650792   8 H  s                 7      0.643157   1 C  px        
+    12     -0.559113   2 C  px               31      0.539436   6 C  px        
+    30      0.504994   6 C  s                34     -0.464831   7 H  s         
+    27     -0.435878   6 C  px               17      0.430147   2 C  py        
+    16      0.387014   2 C  px               46      0.368294  10 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.871484D-01
+              MO Center= -7.5D-02, -1.8D-01,  1.3D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.528334   2 C  pz               16      1.204152   2 C  px        
+    30     -1.072222   6 C  s                 9     -1.052139   1 C  pz        
+    46     -0.761870  10 C  px               45      0.740787  10 C  s         
+     6      0.643277   1 C  s                14     -0.594303   2 C  pz        
+    48     -0.492961  10 C  pz               20     -0.474708   3 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.344740D-01
+              MO Center= -1.7D-01, -1.7D-02, -8.8D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.195235   2 C  px                8      1.179682   1 C  py        
+    17     -1.061228   2 C  py               48      0.966544  10 C  pz        
+    30     -0.878946   6 C  s                46     -0.865365  10 C  px        
+     9      0.735458   1 C  pz               22     -0.713366   4 H  s         
+    50     -0.708535  11 H  s                47      0.703812  10 C  py        
+
+ Vector   39  Occ=0.000000D+00  E= 9.748853D-01
+              MO Center= -6.1D-01,  8.1D-02, -3.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.944520   2 C  px               30     -0.801541   6 C  s         
+    18      0.634596   2 C  pz               19      0.519583   3 H  s         
+     8      0.499234   1 C  py               38      0.493286   9 H  s         
+    17     -0.483482   2 C  py               20     -0.482925   3 H  s         
+    21      0.479672   4 H  s                49      0.461873  11 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.943602D-01
+              MO Center=  1.7D-01,  1.5D-03, -4.2D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.383383  10 C  px               17     -1.031932   2 C  py        
+    16     -0.876061   2 C  px               52     -0.858213  12 H  s         
+     8      0.813656   1 C  py                9     -0.773995   1 C  pz        
+     6     -0.759393   1 C  s                24      0.736567   5 H  s         
+    37     -0.700336   8 H  s                35      0.681855   7 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042389D+00
+              MO Center= -6.0D-01,  2.7D-02, -3.2D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.800349   3 H  s                18      0.695850   2 C  pz        
+    19     -0.620086   3 H  s                39      0.568087   9 H  s         
+    50     -0.562443  11 H  s                21      0.507628   4 H  s         
+    38     -0.505309   9 H  s                49      0.497086  11 H  s         
+    37     -0.485281   8 H  s                22     -0.478801   4 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.054902D+00
+              MO Center=  6.8D-01, -4.7D-01,  4.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.398862   6 C  py               35      1.247440   7 H  s         
+    37     -1.219524   8 H  s                31      0.863035   6 C  px        
+    46     -0.784452  10 C  px               22      0.736495   4 H  s         
+    28     -0.693651   6 C  py                8     -0.587848   1 C  py        
+    52      0.551783  12 H  s                33     -0.547264   6 C  pz        
+
+ Vector   43  Occ=0.000000D+00  E= 1.081431D+00
+              MO Center= -6.7D-01,  3.4D-01, -7.5D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.106710   9 H  s                20     -0.962037   3 H  s         
+    50     -0.823231  11 H  s                22      0.757882   4 H  s         
+    38     -0.715293   9 H  s                19      0.572659   3 H  s         
+     9     -0.522868   1 C  pz               48      0.515112  10 C  pz        
+    49      0.487765  11 H  s                44     -0.434966  10 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.088870D+00
+              MO Center= -3.3D-01, -2.7D-01,  1.9D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.841980   5 H  s                24     -0.646108   5 H  s         
+    51     -0.622232  12 H  s                32     -0.609747   6 C  py        
+    31     -0.499792   6 C  px               46      0.500359  10 C  px        
+    17     -0.456306   2 C  py               49      0.424211  11 H  s         
+    16     -0.416328   2 C  px               21     -0.400744   4 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.114415D+00
+              MO Center=  3.1D-01, -9.1D-02,  9.8D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.952664   5 H  s                52      0.854812  12 H  s         
+    51     -0.797527  12 H  s                23     -0.683739   5 H  s         
+    35     -0.626184   7 H  s                37     -0.598042   8 H  s         
+    31      0.583262   6 C  px               30      0.481039   6 C  s         
+     6     -0.453748   1 C  s                27     -0.388068   6 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.148297D+00
+              MO Center= -4.4D-01,  4.4D-01, -4.1D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.930154  10 C  py               52     -0.917123  12 H  s         
+    24      0.693572   5 H  s                 8      0.674848   1 C  py        
+    46      0.605408  10 C  px                6     -0.581896   1 C  s         
+    50     -0.576571  11 H  s                49      0.518094  11 H  s         
+    38      0.514658   9 H  s                39     -0.471325   9 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.165243D+00
+              MO Center=  1.2D-01, -2.5D-01,  2.3D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.701929   2 C  px               30     -1.638864   6 C  s         
+    31      1.415892   6 C  px               17     -1.366217   2 C  py        
+    18      1.228632   2 C  pz               45      0.780782  10 C  s         
+    35     -0.738527   7 H  s                 8      0.685695   1 C  py        
+    37     -0.680267   8 H  s                15      0.675873   2 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.427186D+00
+              MO Center=  4.9D-01, -3.3D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.314837   6 C  s                26     -1.256924   6 C  s         
+    11     -0.927117   2 C  s                15      0.890205   2 C  s         
+    16     -0.830728   2 C  px               37     -0.624551   8 H  s         
+    35     -0.597064   7 H  s                45      0.547732  10 C  s         
+     2     -0.544436   1 C  s                41     -0.537892  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.514696D+00
+              MO Center=  6.5D-01, -4.4D-01,  3.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.087225   2 C  py               32     -2.255975   6 C  py        
+    16      2.229410   2 C  px               45     -1.552793  10 C  s         
+    31     -1.415301   6 C  px               18     -1.338615   2 C  pz        
+     6      1.307706   1 C  s                33      1.022441   6 C  pz        
+     7      0.832296   1 C  px               35     -0.809870   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.749289D+00
+              MO Center=  4.5D-01, -2.5D-01,  1.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.674394   6 C  s                 6     -2.114692   1 C  s         
+    16     -1.821905   2 C  px               45     -1.784319  10 C  s         
+    15     -1.714101   2 C  s                26     -1.294849   6 C  s         
+    41      0.969292  10 C  s                 2      0.957310   1 C  s         
+    31     -0.852084   6 C  px               32      0.698769   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.907336D+00
+              MO Center=  9.7D-02, -3.2D-02,  3.3D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.033541   2 C  s                45     -2.869597  10 C  s         
+     6     -2.413626   1 C  s                30     -2.286466   6 C  s         
+    11     -1.642371   2 C  s                41      1.014931  10 C  s         
+     2      0.845700   1 C  s                31      0.608849   6 C  px        
+     7     -0.572028   1 C  px               47      0.518876  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.040069D+00
+              MO Center= -5.7D-01,  1.1D-01, -2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.197449   1 C  s                45     -3.896892  10 C  s         
+    17      2.177452   2 C  py               16      1.630574   2 C  px        
+     2     -1.542090   1 C  s                41      1.451264  10 C  s         
+    18     -0.905876   2 C  pz               32     -0.824591   6 C  py        
+     7      0.776807   1 C  px               47      0.737835  10 C  py        
 
 
  center of mass
  --------------
- x =  -0.01921566 y =   0.05991408 z =   0.10106730
+ x =   0.16307670 y =  -0.23450265 z =   0.10656543
 
  moments of inertia (a.u.)
  ------------------
-         199.157232381667          -8.321998831413          17.171763131068
-          -8.321998831413         211.738972574228           2.770425375829
-          17.171763131068           2.770425375829         383.948561644053
+         211.132476936233         -22.717318466248         -22.413147931278
+         -22.717318466248         249.633489260548          76.152827316258
+         -22.413147931278          76.152827316258         340.870578025242
 
      Multipole analysis of the density
      ---------------------------------
@@ -104906,19 +179768,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.035890      0.322206      0.322206     -0.680301
-     1   0 1 0     -0.203186     -0.348858     -0.348858      0.494530
-     1   0 0 1     -0.129696     -1.368367     -1.368367      2.607038
+     1   1 0 0     -0.157562     -2.126028     -2.126028      4.094495
+     1   0 1 0      0.046575      3.548202      3.548202     -7.049830
+     1   0 0 1     -0.122385     -1.364486     -1.364486      2.606587
 
-     2   2 0 0    -18.877299    -74.411829    -74.411829    129.946358
-     2   1 1 0      0.137721     -2.604911     -2.604911      5.347543
-     2   1 0 1     -0.094816      5.417144      5.417144    -10.929103
-     2   0 2 0    -19.379373    -69.397552    -69.397552    119.415731
-     2   0 1 1     -0.355837      0.888543      0.888543     -2.132924
-     2   0 0 2    -20.849438    -16.786972    -16.786972     12.724505
+     2   2 0 0    -19.097551    -71.361106    -71.361106    123.624662
+     2   1 1 0      0.314901     -7.000604     -7.000604     14.316109
+     2   1 0 1      0.085635     -6.809033     -6.809033     13.703700
+     2   0 2 0    -19.402144    -60.349131    -60.349131    101.296118
+     2   0 1 1     -0.663572     23.929124     23.929124    -48.521820
+     2   0 0 2    -20.481671    -31.172458    -31.172458     41.863245
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -104939,28 +179862,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.447056  -1.279413   0.302770    0.001022  -0.002479  -0.001993
-   2 C      -0.033482   0.271192   0.308496    0.000619  -0.000599   0.003703
-   3 H      -2.779286  -2.105819  -1.588079   -0.002447  -0.003368  -0.002715
-   4 H      -4.060162  -0.090031   0.777343    0.004175   0.000957  -0.001415
-   5 H      -2.325630  -2.881441   1.617561    0.000855  -0.003270  -0.001734
-   6 C       2.303783  -1.279235  -0.132323   -0.000060   0.001037   0.002367
-   7 H       2.378249  -2.994021   1.027578    0.001048   0.000880   0.004761
-   8 H       4.059047  -0.216750   0.118377    0.001407  -0.001143   0.000347
-   9 H       2.028714  -1.679849  -2.139485   -0.014560   0.016639   0.004181
-  10 C       0.110964   2.767973   0.031494    0.002410  -0.001199  -0.003677
-  11 H      -1.545634   3.966951   0.047523    0.000354  -0.003145   0.000274
-  12 H       1.959144   3.612390  -0.316403    0.005175  -0.004310  -0.004099
+   1 C      -2.257804  -1.550095   0.367422    0.000095   0.000798  -0.001033
+   2 C       0.307115  -0.285557   0.265400   -0.000725   0.000940   0.000365
+   3 H      -2.874303  -2.070538  -1.548779   -0.000729  -0.000246  -0.000448
+   4 H      -3.693433  -0.264268   1.132054   -0.000365  -0.000059  -0.001187
+   5 H      -2.201894  -3.261411   1.518665    0.000760   0.001189  -0.001020
+   6 C       2.419325  -1.313571   1.165119   -0.000479   0.000398  -0.002715
+   7 H       2.424120  -3.104522   2.152929   -0.000589   0.002065  -0.000904
+   8 H       4.222122  -0.368079   0.911818   -0.000938   0.000992  -0.002152
+   9 H       0.003838   1.568112  -3.193607    0.003030  -0.008698   0.004310
+  10 C       0.373952   2.134310  -1.235649   -0.000337   0.000292   0.001994
+  11 H      -1.062335   3.483709  -0.588890    0.001072   0.001475   0.002877
+  12 H       2.220851   3.056650  -1.151353   -0.000795   0.000853  -0.000088
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     3
- neb: final energy  -156.36339873679378     
+ neb: final energy  -156.37137887411166     
  neb: running bead                     4
 
                                  NWChem DFT Module
@@ -104970,6 +179893,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -104986,9 +179919,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -105017,7 +179950,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -105029,13646 +179962,570 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    736.2
-   Time prior to 1st pass:    736.2
+   Time after variat. SCF:    120.7
+   Time prior to 1st pass:    120.7
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214733
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.941D+05 #integrals = 8.812D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1145156
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3290609570 -2.77D+02  2.85D-04  1.40D-04   737.1
- d= 0,ls=0.0,diis     2   -156.3290855600 -2.46D-05  1.23D-04  1.80D-05   737.4
- d= 0,ls=0.0,diis     3   -156.3290857783 -2.18D-07  6.24D-05  1.68D-05   737.7
- d= 0,ls=0.0,diis     4   -156.3290878825 -2.10D-06  1.43D-05  8.93D-07   738.0
- d= 0,ls=0.0,diis     5   -156.3290879929 -1.10D-07  3.59D-06  3.47D-08   738.3
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3290879978 -4.96D-09  7.55D-07  1.03D-09   738.5
- d= 0,ls=0.0,diis     7   -156.3290879980 -1.43D-10  3.77D-07  1.11D-10   738.8
+ d= 0,ls=0.0,diis     1   -156.3723450841 -2.76D+02  2.80D-05  1.70D-06   120.7
+ d= 0,ls=0.0,diis     2   -156.3723453484 -2.64D-07  1.13D-05  1.26D-07   120.8
+ d= 0,ls=0.0,diis     3   -156.3723453323  1.61D-08  7.24D-06  2.51D-07   120.8
 
 
-         Total DFT energy =     -156.329087997988
-      One electron energy =     -446.895183356763
-           Coulomb energy =      194.704008591368
-    Exchange-Corr. energy =      -24.592119762132
- Nuclear repulsion energy =      120.454206529538
+         Total DFT energy =     -156.372345332282
+      One electron energy =     -444.920739598621
+           Coulomb energy =      193.729466846514
+    Exchange-Corr. energy =      -24.594337625493
+ Nuclear repulsion energy =      119.413265045317
 
- Numeric. integr. density =       32.000022992027
+ Numeric. integr. density =       31.999998682492
 
-     Total iterative time =      2.6s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009464D+01
-              MO Center=  5.3D-02,  1.5D+00, -1.9D-02, r^2= 2.9D-02
+ Vector    1  Occ=2.000000D+00  E=-1.012939D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.3D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985380  10 C  s         
+    10      0.985512   2 C  s                11      0.110024   2 C  s         
+    15     -0.095145   2 C  s                30      0.033021   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.193964D-01
-              MO Center=  1.1D-01,  4.4D-02,  2.2D-02, r^2= 1.7D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011308D+01
+              MO Center= -1.1D+00, -7.4D-01,  1.6D-01, r^2= 2.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.363328   2 C  s                30      0.258037   6 C  s         
-     6      0.196324   1 C  s                45      0.164606  10 C  s         
-    10     -0.163095   2 C  s                11      0.163212   2 C  s         
+     1      0.965617   1 C  s                40     -0.200807  10 C  s         
+     2      0.110694   1 C  s                 6     -0.094433   1 C  s         
+    45      0.027247  10 C  s                41     -0.025185  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.950951D-01
-              MO Center= -6.3D-01, -5.1D-01,  9.6D-02, r^2= 2.4D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011178D+01
+              MO Center=  1.4D-01,  1.1D+00, -6.3D-01, r^2= 2.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.556583   1 C  s                30     -0.308841   6 C  s         
-     1     -0.182054   1 C  s                 2      0.172120   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.741175D-01
-              MO Center=  3.6D-01,  4.6D-01,  1.4D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.422416  10 C  s                30      0.400460   6 C  s         
-    13     -0.196855   2 C  py               41     -0.170649  10 C  s         
-    40      0.163938  10 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.168681D-01
-              MO Center=  1.9D-01,  2.9D-01,  6.5D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.479347   2 C  s                45     -0.284034  10 C  s         
-    30     -0.238793   6 C  s                43     -0.187685  10 C  py        
-     6     -0.183696   1 C  s                27     -0.163127   6 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.639044D-01
-              MO Center=  2.5D-01, -1.9D-01,  7.7D-03, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.179784  10 C  px               29      0.175517   6 C  pz        
-    28     -0.159632   6 C  py               34      0.156633   7 H  s         
-    12     -0.151587   2 C  px        
-
- Vector   10  Occ=2.000000D+00  E=-4.452598D-01
-              MO Center= -5.1D-03,  2.3D-01,  1.1D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.222321  10 C  py               13      0.217750   2 C  py        
-    27      0.187845   6 C  px                3     -0.184385   1 C  px        
-    45     -0.157677  10 C  s                17      0.155115   2 C  py        
-
- Vector   11  Occ=2.000000D+00  E=-4.335305D-01
-              MO Center= -1.8D-01,  4.6D-03,  1.2D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.206420  10 C  px               29      0.177277   6 C  pz        
-     5      0.168133   1 C  pz               23      0.151867   5 H  s         
-     4     -0.150267   1 C  py        
-
- Vector   12  Occ=2.000000D+00  E=-3.929429D-01
-              MO Center= -7.2D-01, -5.7D-01, -1.0D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.300882   1 C  pz                9      0.240139   1 C  pz        
-    19     -0.213190   3 H  s                20     -0.201468   3 H  s         
-    29     -0.161847   6 C  pz        
-
- Vector   13  Occ=2.000000D+00  E=-3.735652D-01
-              MO Center= -3.6D-01,  6.0D-02,  1.9D-01, r^2= 3.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.264831   1 C  py               42      0.222623  10 C  px        
-     8      0.208327   1 C  py               23     -0.184970   5 H  s         
-    24     -0.181045   5 H  s                51      0.168304  12 H  s         
-    52      0.163796  12 H  s                46      0.161512  10 C  px        
-
- Vector   14  Occ=2.000000D+00  E=-3.563264D-01
-              MO Center=  5.0D-01, -3.7D-01,  1.2D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.221515   6 C  py                3      0.208803   1 C  px        
-    13     -0.204550   2 C  py               37      0.200186   8 H  s         
-    36      0.189661   8 H  s                32      0.177523   6 C  py        
-    43      0.167329  10 C  py                7      0.157851   1 C  px        
-    27      0.156463   6 C  px               35     -0.154837   7 H  s         
-
- Vector   15  Occ=2.000000D+00  E=-3.238417D-01
-              MO Center=  1.8D-01,  6.8D-02,  3.3D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.274226   2 C  px               16      0.206158   2 C  px        
-    27     -0.193963   6 C  px                3     -0.180332   1 C  px        
-    28      0.177464   6 C  py               29      0.156155   6 C  pz        
-    50      0.154814  11 H  s                 7     -0.152783   1 C  px        
-    31     -0.151147   6 C  px        
-
- Vector   16  Occ=2.000000D+00  E=-2.266360D-01
-              MO Center=  1.0D-01,  6.7D-01,  3.0D-03, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.374799  10 C  pz               44      0.343253  10 C  pz        
-    18      0.317995   2 C  pz               14      0.287983   2 C  pz        
-    29     -0.161061   6 C  pz               33     -0.160700   6 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.030365D-02
-              MO Center= -7.6D-02,  5.5D-01,  2.4D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.650720   2 C  pz               48     -0.597193  10 C  pz        
-    20      0.446877   3 H  s                14      0.374604   2 C  pz        
-    39      0.370975   9 H  s                44     -0.310320  10 C  pz        
-     6     -0.212551   1 C  s                 9      0.161523   1 C  pz        
-    37     -0.158897   8 H  s         
-
- Vector   18  Occ=0.000000D+00  E= 1.091875D-01
-              MO Center=  2.6D-01, -5.8D-01, -8.9D-02, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.184224   6 C  s                 6      1.059330   1 C  s         
-    39     -0.820440   9 H  s                24     -0.716575   5 H  s         
-    35     -0.708223   7 H  s                20     -0.500925   3 H  s         
-    45      0.486115  10 C  s                52     -0.480233  12 H  s         
-    37     -0.454950   8 H  s                22     -0.446281   4 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.514985D-01
-              MO Center=  3.4D-01,  7.4D-02,  4.2D-02, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.927307   4 H  s                37      0.894800   8 H  s         
-    39     -0.713233   9 H  s                 6     -0.679126   1 C  s         
-    52      0.672877  12 H  s                45     -0.575149  10 C  s         
-    32     -0.552908   6 C  py               35     -0.529171   7 H  s         
-    31     -0.480698   6 C  px                8     -0.467187   1 C  py        
-
- Vector   20  Occ=0.000000D+00  E= 1.669186D-01
-              MO Center=  1.3D-01,  3.4D-01,  3.9D-02, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.060814  11 H  s                35      0.791570   7 H  s         
-    46      0.676117  10 C  px               39     -0.634125   9 H  s         
-    33     -0.621492   6 C  pz               37     -0.589552   8 H  s         
-    52     -0.554235  12 H  s                 7      0.517705   1 C  px        
-    22      0.503243   4 H  s                32      0.438724   6 C  py        
-
- Vector   21  Occ=0.000000D+00  E= 1.717888D-01
-              MO Center= -2.7D-01, -1.6D-01, -3.2D-02, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.931383   5 H  s                52      0.896619  12 H  s         
-    22     -0.776077   4 H  s                39     -0.779763   9 H  s         
-    30      0.677829   6 C  s                45     -0.629367  10 C  s         
-     7     -0.579059   1 C  px               20     -0.539967   3 H  s         
-     9     -0.508571   1 C  pz               33     -0.491302   6 C  pz        
-
- Vector   22  Occ=0.000000D+00  E= 1.795504D-01
-              MO Center= -5.8D-01, -6.8D-01, -4.9D-02, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.870718   1 C  s                20     -1.049936   3 H  s         
-    30     -1.029323   6 C  s                24     -1.024036   5 H  s         
-    45     -0.589239  10 C  s                35      0.507175   7 H  s         
-    37      0.507765   8 H  s                39      0.507646   9 H  s         
-    50      0.463530  11 H  s                22     -0.450559   4 H  s         
-
- Vector   23  Occ=0.000000D+00  E= 2.012925D-01
-              MO Center=  8.7D-01,  2.7D-01,  1.6D-01, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.397855   6 C  s                45     -1.302847  10 C  s         
-    37     -1.070518   8 H  s                50      0.910230  11 H  s         
-    35     -0.882131   7 H  s                52      0.734075  12 H  s         
-    33      0.687604   6 C  pz               17      0.405032   2 C  py        
-    39      0.400740   9 H  s                15     -0.396198   2 C  s         
-
- Vector   24  Occ=0.000000D+00  E= 2.093240D-01
-              MO Center= -9.7D-01, -5.5D-01, -1.9D-01, r^2= 4.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.299383   3 H  s                 9      1.145163   1 C  pz        
-    22     -0.934963   4 H  s                45     -0.671927  10 C  s         
-    39     -0.611258   9 H  s                24     -0.606492   5 H  s         
-    15      0.512070   2 C  s                35      0.484131   7 H  s         
-    33     -0.450048   6 C  pz               50      0.387950  11 H  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.346610D-01
-              MO Center= -6.7D-02,  2.7D-02,  2.3D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50     -0.972578  11 H  s                32      0.961024   6 C  py        
-    35      0.924749   7 H  s                24     -0.878965   5 H  s         
-    22      0.834401   4 H  s                 8     -0.736417   1 C  py        
-    37     -0.727434   8 H  s                46     -0.685087  10 C  px        
-    52      0.598105  12 H  s                30      0.576529   6 C  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.572185D-01
-              MO Center= -2.0D-01, -3.5D-01,  7.3D-02, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.767570   2 C  s                 6     -1.180661   1 C  s         
-    31      1.105049   6 C  px               30     -0.942783   6 C  s         
-     7     -0.919695   1 C  px                8     -0.728765   1 C  py        
-    17     -0.685531   2 C  py               45     -0.678809  10 C  s         
-    37     -0.512638   8 H  s                47      0.407998  10 C  py        
-
- Vector   27  Occ=0.000000D+00  E= 3.378629D-01
-              MO Center=  2.0D-01,  2.9D-01, -2.8D-04, r^2= 4.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.206381   2 C  px               46     -1.442170  10 C  px        
-    30     -1.226361   6 C  s                52      1.202708  12 H  s         
-    31      1.044455   6 C  px               50     -1.029540  11 H  s         
-     6      0.993438   1 C  s                 8      0.912295   1 C  py        
-    32     -0.885808   6 C  py                7      0.782361   1 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.054025D-01
-              MO Center=  4.8D-02,  1.2D+00,  1.1D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.992173   2 C  py               45     -2.938582  10 C  s         
-    47      2.655597  10 C  py               15      2.292074   2 C  s         
-     7      0.855520   1 C  px               31     -0.728512   6 C  px        
-     6      0.573124   1 C  s                37      0.545544   8 H  s         
-    48     -0.506453  10 C  pz               22      0.435665   4 H  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.503612D-01
-              MO Center= -5.5D-02, -5.7D-01,  4.4D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.699316   6 C  px                8      0.595814   1 C  py        
-    27     -0.446499   6 C  px                7     -0.419501   1 C  px        
-     3      0.414143   1 C  px               21     -0.350583   4 H  s         
-    43      0.344969  10 C  py               36     -0.337794   8 H  s         
-    15      0.324855   2 C  s                 4     -0.314555   1 C  py        
-
-
- center of mass
- --------------
- x =  -0.02659158 y =   0.08705581 z =   0.12087244
-
- moments of inertia (a.u.)
- ------------------
-         196.794312931561         -11.688598923132          13.823474918895
-         -11.688598923132         209.958826027044           7.745227743099
-          13.823474918895           7.745227743099         380.060214839892
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.075513      0.485362      0.485362     -1.046236
-     1   0 1 0     -0.206722     -0.900136     -0.900136      1.593550
-     1   0 0 1     -0.104478     -1.670561     -1.670561      3.236644
-
-     2   2 0 0    -18.980384    -73.696628    -73.696628    128.412871
-     2   1 1 0      0.320208     -3.815300     -3.815300      7.950807
-     2   1 0 1      0.151830      4.367525      4.367525     -8.583220
-     2   0 2 0    -19.693676    -68.663885    -68.663885    117.634094
-     2   0 1 1     -0.640557      2.343357      2.343357     -5.327270
-     2   0 0 2    -20.933699    -16.768130    -16.768130     12.602560
-
-
- Parallel integral file used      23 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.437929  -1.296385   0.301145    0.002074  -0.004463  -0.005040
-   2 C      -0.046272   0.295620   0.387471    0.006046  -0.008188  -0.011750
-   3 H      -2.879458  -1.957484  -1.636501   -0.004874  -0.004838  -0.004057
-   4 H      -4.002425  -0.138929   0.959119    0.007883   0.001942  -0.001518
-   5 H      -2.259802  -3.006599   1.465800    0.001032  -0.004241  -0.002023
-   6 C       2.310492  -1.224796  -0.062118    0.006089  -0.007954   0.005589
-   7 H       2.348487  -3.050484   0.961392    0.003449  -0.003392   0.021065
-   8 H       4.072001  -0.206808   0.307143    0.003284  -0.001983   0.001122
-   9 H       1.697080  -0.917101  -2.058001   -0.039683   0.046699   0.010449
-  10 C       0.100407   2.775624  -0.036136    0.004486  -0.002261  -0.015179
-  11 H      -1.547145   3.964208   0.047378    0.003317  -0.006631   0.005081
-  12 H       1.964839   3.606365  -0.351856    0.006898  -0.004690  -0.003739
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
- neb: finished bead                     4
- neb: final energy  -156.32908799798841     
- neb: running bead                     5
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    739.5
-   Time prior to 1st pass:    739.5
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214733
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.942D+05 #integrals = 8.815D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1145156
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2327528325 -2.76D+02  1.58D-04  2.45D-05   740.2
- d= 0,ls=0.0,diis     2   -156.2327579350 -5.10D-06  3.73D-05  6.82D-07   740.5
- d= 0,ls=0.0,diis     3   -156.2327578969  3.80D-08  2.13D-05  1.23D-06   740.9
- d= 0,ls=0.0,diis     4   -156.2327580570 -1.60D-07  6.88D-06  9.21D-08   741.2
- d= 0,ls=0.0,diis     5   -156.2327580669 -9.92D-09  2.89D-06  1.97D-08   741.4
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2327580698 -2.91D-09  6.69D-07  6.35D-10   741.7
- d= 0,ls=0.0,diis     7   -156.2327580699 -1.08D-10  3.89D-07  8.71D-11   742.0
-
-
-         Total DFT energy =     -156.232758069895
-      One electron energy =     -446.141448317982
-           Coulomb energy =      194.223570992297
-    Exchange-Corr. energy =      -24.525659025236
- Nuclear repulsion energy =      120.210778281025
-
- Numeric. integr. density =       31.999986020455
-
-     Total iterative time =      2.5s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009112D+01
-              MO Center=  5.3D-02,  1.5D+00, -1.1D-01, r^2= 2.9D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985553  10 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.423243D-01
-              MO Center=  1.3D-01,  5.0D-02, -4.1D-02, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.448932   2 C  s                30      0.189388   6 C  s         
-    10     -0.173274   2 C  s                 6      0.167848   1 C  s         
-    11      0.163626   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-7.029510D-01
-              MO Center= -8.1D-01, -4.7D-01,  1.1D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.574395   1 C  s                30     -0.204050   6 C  s         
-     1     -0.188643   1 C  s                 2      0.178844   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.663903D-01
-              MO Center=  4.3D-01,  4.2D-01,  5.1D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.413697  10 C  s                30      0.402581   6 C  s         
-    13     -0.201308   2 C  py               41     -0.162705  10 C  s         
-    40      0.158591  10 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.307480D-01
-              MO Center=  4.9D-01,  1.0D-01,  8.2D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.458594   2 C  s                30     -0.330016   6 C  s         
-    45     -0.298244  10 C  s                 6     -0.163681   1 C  s         
-    27     -0.159408   6 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.758580D-01
-              MO Center= -1.2D-01, -1.4D-01, -1.1D-03, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.177666   2 C  px               42      0.171752  10 C  px        
-    15     -0.169389   2 C  s                 3     -0.150659   1 C  px        
-    28      0.150173   6 C  py        
-
- Vector   10  Occ=2.000000D+00  E=-4.489337D-01
-              MO Center= -5.1D-02,  1.3D-01,  1.4D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.208561   2 C  py               43     -0.202885  10 C  py        
-    27      0.191634   6 C  px               45     -0.188156  10 C  s         
-     4      0.177468   1 C  py               17      0.169622   2 C  py        
-     3     -0.158793   1 C  px        
-
- Vector   11  Occ=2.000000D+00  E=-4.311389D-01
-              MO Center= -6.1D-01, -2.1D-01,  3.8D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.278841   1 C  pz                9      0.219906   1 C  pz        
-    42      0.156241  10 C  px               19     -0.154111   3 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.848452D-01
-              MO Center= -5.4D-01, -1.3D-03,  5.1D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.232366  10 C  py               13      0.219816   2 C  py        
-     4     -0.197195   1 C  py               21     -0.174086   4 H  s         
-    22     -0.170047   4 H  s                 8     -0.155891   1 C  py        
-     5     -0.150722   1 C  pz        
-
- Vector   13  Occ=2.000000D+00  E=-3.758830D-01
-              MO Center=  6.3D-02,  1.4D-01,  1.4D-01, r^2= 4.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.245628  10 C  px                4      0.192561   1 C  py        
-    46      0.179129  10 C  px               28     -0.174276   6 C  py        
-    51      0.155149  12 H  s                 8      0.153369   1 C  py        
-    23     -0.151051   5 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.592174D-01
-              MO Center=  2.1D-01, -1.6D-01,  1.2D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.218329   1 C  px                7      0.171069   1 C  px        
-    37      0.170539   8 H  s                28      0.162979   6 C  py        
-    13     -0.159400   2 C  py               12     -0.157531   2 C  px        
-    36      0.155743   8 H  s         
-
- Vector   15  Occ=2.000000D+00  E=-3.380546D-01
-              MO Center=  1.2D-01, -7.2D-02, -3.5D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.234844   2 C  px               39     -0.192084   9 H  s         
-    27     -0.178413   6 C  px               14      0.177103   2 C  pz        
-    16      0.175686   2 C  px               28      0.159047   6 C  py        
-    18      0.153474   2 C  pz        
-
- Vector   16  Occ=2.000000D+00  E=-1.770441D-01
-              MO Center=  5.2D-01,  4.2D-01, -1.5D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.426687  10 C  pz               33     -0.386211   6 C  pz        
-    44      0.339876  10 C  pz               29     -0.289701   6 C  pz        
-    18      0.198286   2 C  pz               39      0.175153   9 H  s         
-    30      0.174181   6 C  s         
-
- Vector   17  Occ=0.000000D+00  E= 2.024610D-02
-              MO Center=  3.2D-01,  3.2D-01, -1.1D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.547627   2 C  pz               48     -0.540010  10 C  pz        
-    30      0.507220   6 C  s                33     -0.402294   6 C  pz        
-    14      0.309628   2 C  pz               45      0.304321  10 C  s         
-    44     -0.299403  10 C  pz               20      0.241339   3 H  s         
-    29     -0.229269   6 C  pz               35     -0.224935   7 H  s         
-
- Vector   18  Occ=0.000000D+00  E= 3.767240D-02
-              MO Center=  3.6D-01, -2.1D-01, -7.0D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.218347   9 H  s                18      0.551027   2 C  pz        
-    30     -0.497833   6 C  s                20      0.475703   3 H  s         
-     6     -0.341093   1 C  s                33      0.339928   6 C  pz        
-    15     -0.314501   2 C  s                14      0.252242   2 C  pz        
-    38      0.220076   9 H  s                35      0.201924   7 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.283574D-01
-              MO Center= -3.1D-01, -1.2D-01,  2.7D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.364532   1 C  s                22     -0.848799   4 H  s         
-    24     -0.847294   5 H  s                52     -0.661117  12 H  s         
-    37     -0.652796   8 H  s                45      0.604713  10 C  s         
-    30      0.532321   6 C  s                47      0.502434  10 C  py        
-    50     -0.487325  11 H  s                35     -0.474803   7 H  s         
-
- Vector   20  Occ=0.000000D+00  E= 1.600288D-01
-              MO Center=  1.7D-01, -7.4D-01,  3.4D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.090456   7 H  s                32      0.821306   6 C  py        
-    37     -0.788201   8 H  s                24      0.783708   5 H  s         
-     8      0.776940   1 C  py               22     -0.712948   4 H  s         
-     6      0.541417   1 C  s                15     -0.388151   2 C  s         
-    33     -0.376035   6 C  pz               52     -0.309326  12 H  s         
-
- Vector   21  Occ=0.000000D+00  E= 1.643335D-01
-              MO Center= -6.8D-01,  2.6D-01,  2.6D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.912440   4 H  s                50      0.906901  11 H  s         
-    24     -0.837820   5 H  s                 7      0.805465   1 C  px        
-    52     -0.768228  12 H  s                46      0.714821  10 C  px        
-     8     -0.463555   1 C  py                6      0.452967   1 C  s         
-    16      0.367715   2 C  px               30     -0.361570   6 C  s         
-
- Vector   22  Occ=0.000000D+00  E= 1.764225D-01
-              MO Center= -2.9D-01, -2.5D-01, -1.5D-01, r^2= 6.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.668981   1 C  s                20     -1.144709   3 H  s         
-    30     -0.778705   6 C  s                52      0.764678  12 H  s         
-    37      0.719327   8 H  s                45     -0.711676  10 C  s         
-    24     -0.683857   5 H  s                22     -0.532731   4 H  s         
-    35      0.444362   7 H  s                31     -0.392969   6 C  px        
-
- Vector   23  Occ=0.000000D+00  E= 1.982770D-01
-              MO Center=  7.6D-01, -6.0D-02,  1.5D-01, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.711165   6 C  s                45     -1.040932  10 C  s         
-    37     -1.016264   8 H  s                35     -0.946594   7 H  s         
-    50      0.728015  11 H  s                52      0.675083  12 H  s         
-    15     -0.647906   2 C  s                20     -0.570447   3 H  s         
-     9     -0.490006   1 C  pz               33      0.391280   6 C  pz        
-
- Vector   24  Occ=0.000000D+00  E= 2.057989D-01
-              MO Center= -9.4D-01,  1.1D-01, -1.5D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.343319  10 C  s                20     -1.203246   3 H  s         
-     9     -1.094062   1 C  pz               50     -0.837865  11 H  s         
-    22      0.792054   4 H  s                24      0.646946   5 H  s         
-    52     -0.628965  12 H  s                15     -0.536018   2 C  s         
-    18      0.447528   2 C  pz               39      0.411860   9 H  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.398146D-01
-              MO Center= -3.1D-01,  9.7D-03,  1.7D-01, r^2= 4.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.443218   2 C  s                 7     -0.974459   1 C  px        
-     6     -0.931145   1 C  s                50      0.905691  11 H  s         
-    30     -0.801122   6 C  s                31      0.730131   6 C  px        
-    45     -0.733186  10 C  s                46      0.672746  10 C  px        
-    24      0.584144   5 H  s                32     -0.522874   6 C  py        
-
- Vector   26  Occ=0.000000D+00  E= 2.432624D-01
-              MO Center=  1.9D-01, -9.5D-02,  2.6D-01, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.304948   2 C  s                37     -0.994963   8 H  s         
-    35      0.981901   7 H  s                 8     -0.929953   1 C  py        
-    22      0.788618   4 H  s                32      0.786778   6 C  py        
-     6     -0.732427   1 C  s                52      0.686626  12 H  s         
-    50     -0.657109  11 H  s                31      0.608271   6 C  px        
-
- Vector   27  Occ=0.000000D+00  E= 3.432524D-01
-              MO Center=  3.1D-01,  1.8D-01,  6.6D-02, r^2= 4.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.294308   2 C  px               30     -1.337601   6 C  s         
-    46     -1.341910  10 C  px               32     -1.178036   6 C  py        
-    15      1.053711   2 C  s                31      1.037160   6 C  px        
-    52      1.033578  12 H  s                50     -0.998644  11 H  s         
-     6      0.934925   1 C  s                 7      0.844047   1 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 3.953923D-01
-              MO Center=  1.4D-01,  9.4D-01, -3.1D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.828554   2 C  py               45     -2.454835  10 C  s         
-    47      2.360437  10 C  py               15      1.602504   2 C  s         
-    31     -1.129785   6 C  px               37      0.730389   8 H  s         
-     7      0.710623   1 C  px               30      0.656434   6 C  s         
-    52     -0.475938  12 H  s                48     -0.465027  10 C  pz        
-
- Vector   29  Occ=0.000000D+00  E= 6.452297D-01
-              MO Center= -1.7D-01, -4.2D-01,  2.4D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8     -0.509847   1 C  py                7      0.483965   1 C  px        
-    31     -0.461510   6 C  px               47      0.433296  10 C  py        
-     3     -0.427175   1 C  px               43     -0.410076  10 C  py        
-    27      0.394647   6 C  px               21      0.367539   4 H  s         
-    32     -0.320258   6 C  py                4      0.297741   1 C  py        
-
-
- center of mass
- --------------
- x =  -0.00941679 y =   0.06598582 z =   0.10037711
-
- moments of inertia (a.u.)
- ------------------
-         196.615991349053         -10.639108683123           7.152091660363
-         -10.639108683123         212.582011020447          18.596320491686
-           7.152091660363          18.596320491686         382.175878262576
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.254661      0.292037      0.292037     -0.838735
-     1   0 1 0     -0.232138     -0.794223     -0.794223      1.356308
-     1   0 0 1     -0.040667     -1.416390     -1.416390      2.792113
-
-     2   2 0 0    -19.292511    -74.221091    -74.221091    129.149671
-     2   1 1 0      0.745714     -3.639981     -3.639981      8.025676
-     2   1 0 1      0.202187      2.335079      2.335079     -4.467970
-     2   0 2 0    -20.406292    -68.707713    -68.707713    117.009134
-     2   0 1 1     -0.687377      5.584828      5.584828    -11.857032
-     2   0 0 2    -21.112565    -16.898133    -16.898133     12.683701
-
-
- Parallel integral file used      23 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.438227  -1.303201   0.294610    0.001593  -0.003900  -0.003505
-   2 C       0.021193   0.216371   0.269520    0.012767  -0.020784  -0.008209
-   3 H      -2.989574  -1.923218  -1.615473   -0.003540  -0.002371  -0.003004
-   4 H      -3.936584  -0.099859   1.033879    0.004148   0.001051  -0.001425
-   5 H      -2.261921  -3.005383   1.462644   -0.000258  -0.002899  -0.001351
-   6 C       2.370916  -1.279560   0.117899    0.004610  -0.005934   0.024371
-   7 H       2.389757  -3.128129   1.094867    0.003919  -0.005436   0.022251
-   8 H       4.116261  -0.204437   0.300214    0.002594   0.000257  -0.001016
-   9 H       1.123111  -0.175054  -2.038058   -0.043645   0.057006  -0.010100
-  10 C       0.099431   2.758192  -0.209424    0.006728  -0.006402  -0.026257
-  11 H      -1.552527   3.898200   0.059650    0.006145  -0.006266   0.008434
-  12 H       1.952871   3.643377  -0.341239    0.004940  -0.004322  -0.000188
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
- neb: finished bead                     5
- neb: final energy  -156.23275806989506     
- neb: running bead                     6
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    742.7
-   Time prior to 1st pass:    742.7
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214731
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.941D+05 #integrals = 8.821D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1145146
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2304778401 -2.76D+02  1.43D-04  1.95D-05   743.5
- d= 0,ls=0.0,diis     2   -156.2304817849 -3.94D-06  4.30D-05  7.50D-07   743.8
- d= 0,ls=0.0,diis     3   -156.2304816052  1.80D-07  2.71D-05  2.17D-06   744.1
- d= 0,ls=0.0,diis     4   -156.2304819050 -3.00D-07  6.76D-06  9.66D-08   744.4
- d= 0,ls=0.0,diis     5   -156.2304819171 -1.20D-08  2.20D-06  1.13D-08   744.7
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2304819187 -1.66D-09  4.80D-07  3.77D-10   745.0
- d= 0,ls=0.0,diis     7   -156.2304819188 -6.04D-11  3.43D-07  5.64D-11   745.3
-
-
-         Total DFT energy =     -156.230481918805
-      One electron energy =     -446.094724422816
-           Coulomb energy =      194.197954926474
-    Exchange-Corr. energy =      -24.525242372415
- Nuclear repulsion energy =      120.191529949951
-
- Numeric. integr. density =       31.999978135147
-
-     Total iterative time =      2.6s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009145D+01
-              MO Center=  1.3D+00, -6.8D-01,  2.1D-01, r^2= 2.9D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985557   6 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.429333D-01
-              MO Center=  1.1D-01,  9.2D-02, -5.0D-02, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.451687   2 C  s                45      0.186683  10 C  s         
-    10     -0.173602   2 C  s                 6      0.167553   1 C  s         
-    11      0.163773   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-7.032117D-01
-              MO Center= -8.4D-01, -4.1D-01,  1.0D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.574492   1 C  s                45     -0.201648  10 C  s         
-     1     -0.188765   1 C  s                 2      0.178996   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.661450D-01
-              MO Center=  5.6D-01,  1.9D-01,  8.8D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.413097   6 C  s                45     -0.401926  10 C  s         
-    13     -0.175286   2 C  py               26      0.162413   6 C  s         
-    25     -0.158379   6 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.313069D-01
-              MO Center=  3.2D-01,  4.0D-01,  3.7D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.457546   2 C  s                45     -0.331593  10 C  s         
-    30     -0.300081   6 C  s                43     -0.184315  10 C  py        
-     6     -0.162522   1 C  s         
-
- Vector    9  Occ=2.000000D+00  E=-4.761246D-01
-              MO Center= -2.0D-01, -2.2D-02, -2.0D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.187879   1 C  px               15      0.171514   2 C  s         
-
- Vector   10  Occ=2.000000D+00  E=-4.490740D-01
-              MO Center=  5.6D-02, -5.8D-02,  1.6D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.221077   1 C  py               27      0.199208   6 C  px        
-    30      0.188003   6 C  s                42     -0.167075  10 C  px        
-     8      0.156620   1 C  py               12     -0.151146   2 C  px        
-
- Vector   11  Occ=2.000000D+00  E=-4.313607D-01
-              MO Center= -5.3D-01, -3.8D-01,  6.5D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.258272   1 C  pz                9      0.204711   1 C  pz        
-    28      0.180162   6 C  py               19     -0.154907   3 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.843751D-01
-              MO Center= -2.9D-01, -4.3D-01,  1.2D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.195735   1 C  pz               23      0.174836   5 H  s         
-    27      0.173513   6 C  px               28     -0.174109   6 C  py        
-    24      0.171137   5 H  s                12     -0.160817   2 C  px        
-     9      0.159134   1 C  pz               43     -0.157622  10 C  py        
-
- Vector   13  Occ=2.000000D+00  E=-3.760280D-01
-              MO Center=  1.3D-01,  6.0D-02,  1.6D-01, r^2= 4.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.226326  10 C  px               28     -0.205141   6 C  py        
-     4      0.193313   1 C  py               46      0.169563  10 C  px        
-     8      0.153402   1 C  py               32     -0.153235   6 C  py        
-    36     -0.152319   8 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.596649D-01
-              MO Center= -4.1D-02,  2.7D-01,  5.1D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.228591   2 C  px                3      0.222530   1 C  px        
-    42      0.203713  10 C  px                7      0.177367   1 C  px        
-    27      0.174166   6 C  px               52      0.165224  12 H  s         
-    46      0.161386  10 C  px               51      0.151060  12 H  s         
-
- Vector   15  Occ=2.000000D+00  E=-3.391130D-01
-              MO Center= -5.7D-03,  1.3D-01, -6.9D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.256211   2 C  py               43     -0.200779  10 C  py        
-    17      0.191797   2 C  py               39     -0.191897   9 H  s         
-    44      0.172831  10 C  pz               29      0.150121   6 C  pz        
-
- Vector   16  Occ=2.000000D+00  E=-1.751043D-01
-              MO Center=  6.4D-01,  2.3D-01, -1.2D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.419159   6 C  pz               48     -0.397436  10 C  pz        
-    29      0.326698   6 C  pz               44     -0.308976  10 C  pz        
-    18      0.213516   2 C  pz               45      0.172799  10 C  s         
-    39      0.170396   9 H  s                14      0.155455   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 1.847014D-02
-              MO Center=  4.5D-01,  1.7D-01, -1.2D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.535316  10 C  s                33     -0.522664   6 C  pz        
-    18      0.490116   2 C  pz               48     -0.432233  10 C  pz        
-    30      0.314320   6 C  s                39     -0.296627   9 H  s         
-    29     -0.294129   6 C  pz               14      0.283290   2 C  pz        
-    44     -0.245665  10 C  pz               50     -0.231177  11 H  s         
-
- Vector   18  Occ=0.000000D+00  E= 3.705662D-02
-              MO Center=  9.2D-02,  1.9D-01, -7.3D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.202093   9 H  s                18      0.608865   2 C  pz        
-    20      0.495349   3 H  s                45     -0.434978  10 C  s         
-     6     -0.335483   1 C  s                15     -0.327909   2 C  s         
-    48      0.287529  10 C  pz               14      0.280135   2 C  pz        
-    38      0.211799   9 H  s                 9      0.187693   1 C  pz        
-
- Vector   19  Occ=0.000000D+00  E= 1.281239D-01
-              MO Center= -3.2D-01, -1.2D-01,  2.8D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.365222   1 C  s                22     -0.848703   4 H  s         
-    24     -0.852745   5 H  s                37     -0.657199   8 H  s         
-    52     -0.648344  12 H  s                30      0.602104   6 C  s         
-    45      0.540645  10 C  s                47      0.534526  10 C  py        
-    35     -0.487172   7 H  s                50     -0.483565  11 H  s         
-
- Vector   20  Occ=0.000000D+00  E= 1.603732D-01
-              MO Center= -6.1D-01,  5.6D-01,  1.5D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.077532  11 H  s                46      0.854639  10 C  px        
-    22      0.800534   4 H  s                52     -0.789074  12 H  s         
-    24     -0.730425   5 H  s                 7      0.695304   1 C  px        
-     6      0.543472   1 C  s                 8     -0.467034   1 C  py        
-    15     -0.396282   2 C  s                37     -0.301082   8 H  s         
-
- Vector   21  Occ=0.000000D+00  E= 1.641771D-01
-              MO Center= -1.8D-01, -6.2D-01,  3.9D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.917769   7 H  s                 8      0.902814   1 C  py        
-    24      0.891398   5 H  s                22     -0.840511   4 H  s         
-    37     -0.757548   8 H  s                32      0.680607   6 C  py        
-     6      0.496505   1 C  s                45     -0.359516  10 C  s         
-    15     -0.353869   2 C  s                50      0.327687  11 H  s         
-
- Vector   22  Occ=0.000000D+00  E= 1.764166D-01
-              MO Center= -3.3D-01, -1.4D-01, -1.7D-01, r^2= 6.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.665609   1 C  s                20     -1.145349   3 H  s         
-    37      0.780798   8 H  s                45     -0.764869  10 C  s         
-    30     -0.719927   6 C  s                52      0.718402  12 H  s         
-    22     -0.664804   4 H  s                24     -0.548553   5 H  s         
-    31     -0.441183   6 C  px               50      0.435269  11 H  s         
-
- Vector   23  Occ=0.000000D+00  E= 1.987041D-01
-              MO Center=  3.5D-01,  7.4D-01,  4.6D-02, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.725487  10 C  s                30     -1.065117   6 C  s         
-    52     -1.022084  12 H  s                50     -0.957013  11 H  s         
-    35      0.735465   7 H  s                37      0.690886   8 H  s         
-    15     -0.620819   2 C  s                20     -0.540873   3 H  s         
-     9     -0.495724   1 C  pz               17     -0.413037   2 C  py        
-
- Vector   24  Occ=0.000000D+00  E= 2.055727D-01
-              MO Center= -4.2D-01, -8.7D-01, -1.1D-02, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.326957   6 C  s                20     -1.215616   3 H  s         
-     9     -1.115575   1 C  pz               35     -0.825804   7 H  s         
-    24      0.800606   5 H  s                22      0.644705   4 H  s         
-    37     -0.612034   8 H  s                15     -0.562538   2 C  s         
-    39      0.425309   9 H  s                18      0.414766   2 C  pz        
-
- Vector   25  Occ=0.000000D+00  E= 2.393120D-01
-              MO Center= -2.1D-01, -2.1D-01,  2.0D-01, r^2= 4.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.496389   2 C  s                 6     -0.963441   1 C  s         
-    35      0.874066   7 H  s                47      0.854061  10 C  py        
-     8     -0.801800   1 C  py               45     -0.802576  10 C  s         
-    30     -0.742950   6 C  s                 7     -0.641533   1 C  px        
-    31      0.603239   6 C  px               22      0.557143   4 H  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.437839D-01
-              MO Center=  1.3D-02,  3.1D-01,  2.0D-01, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.195379   2 C  s                46      1.025074  10 C  px        
-    50      1.009431  11 H  s                52     -1.005200  12 H  s         
-     7     -0.858486   1 C  px               24      0.781045   5 H  s         
-    37      0.707476   8 H  s                35     -0.694278   7 H  s         
-     6     -0.673401   1 C  s                32     -0.653139   6 C  py        
-
- Vector   27  Occ=0.000000D+00  E= 3.436388D-01
-              MO Center=  3.0D-01,  2.2D-01,  6.3D-02, r^2= 4.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.724137   2 C  py               16      1.516267   2 C  px        
-    47      1.471646  10 C  py               32     -1.424942   6 C  py        
-    45     -1.338600  10 C  s                 7      1.133826   1 C  px        
-    15      1.085608   2 C  s                37      1.020803   8 H  s         
-    35     -0.993929   7 H  s                 6      0.931227   1 C  s         
-
- Vector   28  Occ=0.000000D+00  E= 3.950409D-01
-              MO Center=  8.4D-01, -3.2D-01,  1.6D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.416695   6 C  s                16      2.253581   2 C  px        
-    31      2.191904   6 C  px               17     -1.739710   2 C  py        
-    15      1.545533   2 C  s                32     -0.987219   6 C  py        
-    47     -0.843989  10 C  py                8      0.826453   1 C  py        
-    46     -0.797671  10 C  px               52      0.739470  12 H  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.451743D-01
-              MO Center= -4.5D-01,  7.6D-02, -4.9D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.622846   1 C  py               46     -0.521036  10 C  px        
-     4     -0.482817   1 C  py               31      0.407359   6 C  px        
-    42      0.399810  10 C  px               27     -0.373621   6 C  px        
-    23      0.370297   5 H  s                 9     -0.344250   1 C  pz        
-    39      0.292925   9 H  s                49     -0.269090  11 H  s         
-
-
- center of mass
- --------------
- x =   0.02000865 y =   0.01551870 z =   0.10809436
-
- moments of inertia (a.u.)
- ------------------
-         196.772376409701         -11.835480684977          -1.628515691172
-         -11.835480684977         217.258208029001          33.549006409646
-          -1.628515691172          33.549006409646         377.915568783259
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.329010     -0.055054     -0.055054     -0.218901
-     1   0 1 0     -0.115382     -0.208361     -0.208361      0.301340
-     1   0 0 1     -0.063097     -1.511798     -1.511798      2.960499
-
-     2   2 0 0    -19.328076    -74.144065    -74.144065    128.960054
-     2   1 1 0      0.684969     -4.096686     -4.096686      8.878341
-     2   1 0 1     -0.408689     -0.433125     -0.433125      0.457561
-     2   0 2 0    -20.087071    -67.403972    -67.403972    114.720873
-     2   0 1 1      0.336937     10.327637     10.327637    -20.318338
-     2   0 0 2    -21.420929    -18.336494    -18.336494     15.252058
-
-
- Parallel integral file used      23 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.430192  -1.316868   0.296608   -0.002049   0.002338  -0.004217
-   2 C       0.140098   0.009124   0.293763   -0.010176   0.019334  -0.013094
-   3 H      -3.002498  -1.899849  -1.617898   -0.003250  -0.002326  -0.002795
-   4 H      -3.918676  -0.076197   1.028360   -0.002312   0.000699  -0.001960
-   5 H      -2.292643  -3.006917   1.465277    0.002950   0.002439  -0.001628
-   6 C       2.385581  -1.283884   0.401534    0.001212   0.002920  -0.027319
-   7 H       2.448818  -3.169719   1.142552   -0.002719   0.009342   0.006316
-   8 H       4.117814  -0.183579   0.241096   -0.001011   0.006258  -0.001792
-   9 H       0.694016   0.579669  -2.148233    0.025778  -0.063810   0.008096
-  10 C       0.130003   2.686759  -0.475131   -0.005479   0.011784   0.020760
-  11 H      -1.545019   3.817936   0.036149   -0.004358   0.009678   0.018991
-  12 H       1.926349   3.669208  -0.287451    0.001412   0.001343  -0.001358
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
- neb: finished bead                     6
- neb: final energy  -156.23048191880542     
- neb: running bead                     7
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    745.9
-   Time prior to 1st pass:    745.9
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214731
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.939D+05 #integrals = 8.844D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1145146
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3273636923 -2.77D+02  2.86D-04  1.38D-04   746.4
- d= 0,ls=0.0,diis     2   -156.3273880583 -2.44D-05  1.25D-04  1.85D-05   746.7
- d= 0,ls=0.0,diis     3   -156.3273883133 -2.55D-07  6.30D-05  1.71D-05   747.0
- d= 0,ls=0.0,diis     4   -156.3273904538 -2.14D-06  1.44D-05  9.15D-07   747.3
- d= 0,ls=0.0,diis     5   -156.3273905671 -1.13D-07  3.60D-06  3.32D-08   747.6
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3273905719 -4.79D-09  7.60D-07  1.05D-09   747.9
- d= 0,ls=0.0,diis     7   -156.3273905720 -1.46D-10  3.78D-07  1.11D-10   748.2
-
-
-         Total DFT energy =     -156.327390572025
-      One electron energy =     -446.829879905312
-           Coulomb energy =      194.668295796893
-    Exchange-Corr. energy =      -24.589755356898
- Nuclear repulsion energy =      120.423948893292
-
- Numeric. integr. density =       32.000023627432
-
-     Total iterative time =      2.3s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009461D+01
-              MO Center=  1.3D+00, -6.6D-01,  3.0D-01, r^2= 2.9D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985387   6 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.197821D-01
-              MO Center=  8.4D-02,  9.7D-02,  1.2D-02, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.364856   2 C  s                45      0.258153  10 C  s         
-     6      0.195190   1 C  s                10     -0.163191   2 C  s         
-    11      0.163058   2 C  s                30      0.163421   6 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.952325D-01
-              MO Center= -7.9D-01, -2.5D-01,  5.6D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.557237   1 C  s                45     -0.307651  10 C  s         
-     1     -0.182279   1 C  s                 2      0.172341   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.739746D-01
-              MO Center=  5.7D-01,  9.6D-02,  7.2D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.423013   6 C  s                45     -0.398980  10 C  s         
-    26      0.170951   6 C  s                25     -0.164222   6 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.171694D-01
-              MO Center=  3.3D-01,  6.1D-02,  1.0D-01, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.478259   2 C  s                30     -0.283759   6 C  s         
-    45     -0.241583  10 C  s                 6     -0.182578   1 C  s         
-    43     -0.177576  10 C  py               27     -0.171721   6 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.643683D-01
-              MO Center= -4.6D-02,  3.2D-01, -7.1D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.182764  10 C  py               49      0.156265  11 H  s         
-
- Vector   10  Occ=2.000000D+00  E=-4.454125D-01
-              MO Center=  1.8D-01, -7.2D-02,  1.6D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.201904   1 C  py               42     -0.193880  10 C  px        
-    12     -0.192039   2 C  px               27      0.175464   6 C  px        
-    30      0.158797   6 C  s         
-
- Vector   11  Occ=2.000000D+00  E=-4.330308D-01
-              MO Center= -1.1D-01, -1.5D-01,  4.3D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.205776   6 C  py               44      0.178687  10 C  pz        
-    21      0.153131   4 H  s                 4      0.151005   1 C  py        
-
- Vector   12  Occ=2.000000D+00  E=-3.929054D-01
-              MO Center= -8.5D-01, -3.3D-01, -1.3D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.318290   1 C  pz                9      0.253553   1 C  pz        
-    19     -0.212647   3 H  s                20     -0.200987   3 H  s         
-
- Vector   13  Occ=2.000000D+00  E=-3.736166D-01
-              MO Center= -1.6D-01, -2.7D-01,  2.4D-01, r^2= 3.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4     -0.204061   1 C  py               27      0.198848   6 C  px        
-     3      0.190840   1 C  px               21     -0.183086   4 H  s         
-    22     -0.178954   4 H  s                36      0.168107   8 H  s         
-     8     -0.163913   1 C  py               37      0.163429   8 H  s         
-    42     -0.154148  10 C  px        
-
- Vector   14  Occ=2.000000D+00  E=-3.564028D-01
-              MO Center= -7.3D-02,  6.3D-01, -2.9D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.257921  10 C  px               12      0.242352   2 C  px        
-    46     -0.208831  10 C  px               52     -0.199124  12 H  s         
-     3     -0.197571   1 C  px               51     -0.188261  12 H  s         
-    27     -0.159538   6 C  px                7     -0.155122   1 C  px        
-    50      0.153178  11 H  s         
-
- Vector   15  Occ=2.000000D+00  E=-3.238399D-01
-              MO Center=  1.4D-01,  1.5D-01,  1.9D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.300172   2 C  py               17      0.218742   2 C  py        
-    44      0.216926  10 C  pz               43     -0.213386  10 C  py        
-    48      0.178499  10 C  pz               47     -0.162384  10 C  py        
-     4     -0.157777   1 C  py               35      0.153753   7 H  s         
-
- Vector   16  Occ=2.000000D+00  E=-2.257620D-01
-              MO Center=  6.1D-01, -2.1D-01,  1.3D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.367584   6 C  pz               29      0.334684   6 C  pz        
-    18      0.330947   2 C  pz               14      0.292730   2 C  pz        
-    44     -0.172157  10 C  pz               48     -0.170983  10 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.041939D-02
-              MO Center=  4.1D-01, -3.1D-01,  1.5D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.629934   2 C  pz               33     -0.586222   6 C  pz        
-    20      0.446145   3 H  s                39      0.369703   9 H  s         
-    14      0.367274   2 C  pz               29     -0.297557   6 C  pz        
-     6     -0.211227   1 C  s                 9      0.172390   1 C  pz        
-    32     -0.164458   6 C  py               52     -0.159250  12 H  s         
-
- Vector   18  Occ=0.000000D+00  E= 1.084336D-01
-              MO Center= -3.5D-01,  5.2D-01, -2.8D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.187035  10 C  s                 6      1.042948   1 C  s         
-    39     -0.843019   9 H  s                22     -0.706647   4 H  s         
-    50     -0.706027  11 H  s                20     -0.499910   3 H  s         
-    30      0.476417   6 C  s                37     -0.468834   8 H  s         
-    52     -0.443206  12 H  s                24     -0.432998   5 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.507970D-01
-              MO Center=  2.4D-01,  2.3D-01,  9.9D-03, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.940196   5 H  s                52      0.884977  12 H  s         
-    39     -0.734086   9 H  s                 6     -0.715739   1 C  s         
-    37      0.669855   8 H  s                46     -0.634568  10 C  px        
-    30     -0.583968   6 C  s                48     -0.492583  10 C  pz        
-    50     -0.481457  11 H  s                31     -0.450190   6 C  px        
-
- Vector   20  Occ=0.000000D+00  E= 1.664511D-01
-              MO Center=  3.3D-01,  4.2D-02,  8.3D-02, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.039369   7 H  s                50      0.827318  11 H  s         
-    46      0.671144  10 C  px               32      0.645051   6 C  py        
-    39     -0.628122   9 H  s                52     -0.616828  12 H  s         
-    37     -0.546481   8 H  s                48     -0.538756  10 C  pz        
-    24      0.457559   5 H  s                 7      0.432537   1 C  px        
-
- Vector   21  Occ=0.000000D+00  E= 1.715856D-01
-              MO Center= -3.1D-01, -1.5D-01,  1.3D-03, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.968877   4 H  s                37      0.888138   8 H  s         
-     8     -0.853502   1 C  py               24     -0.783551   5 H  s         
-    39     -0.761601   9 H  s                45      0.684595  10 C  s         
-    30     -0.589335   6 C  s                47     -0.516747  10 C  py        
-    20     -0.490224   3 H  s                50      0.363915  11 H  s         
-
- Vector   22  Occ=0.000000D+00  E= 1.793753D-01
-              MO Center= -8.5D-01, -1.8D-01, -1.3D-01, r^2= 5.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.871454   1 C  s                20     -1.069631   3 H  s         
-    22     -0.997617   4 H  s                45     -0.983501  10 C  s         
-    30     -0.620538   6 C  s                50      0.510221  11 H  s         
-    52      0.500627  12 H  s                24     -0.468942   5 H  s         
-    35      0.466202   7 H  s                39      0.465822   9 H  s         
-
- Vector   23  Occ=0.000000D+00  E= 2.008881D-01
-              MO Center=  6.7D-01,  6.4D-01,  1.1D-01, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45     -1.411355  10 C  s                30      1.314319   6 C  s         
-    52      1.067702  12 H  s                35     -0.915158   7 H  s         
-    50      0.882621  11 H  s                37     -0.742437   8 H  s         
-    48     -0.614728  10 C  pz               17      0.470250   2 C  py        
-    15      0.382663   2 C  s                39     -0.374669   9 H  s         
-
- Vector   24  Occ=0.000000D+00  E= 2.092198D-01
-              MO Center= -9.6D-01, -5.7D-01, -1.8D-01, r^2= 4.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.300332   3 H  s                 9      1.194468   1 C  pz        
-    24     -0.941316   5 H  s                30     -0.663224   6 C  s         
-    39     -0.603532   9 H  s                22     -0.599833   4 H  s         
-    15      0.524494   2 C  s                50      0.486629  11 H  s         
-    48     -0.417270  10 C  pz               18     -0.391536   2 C  pz        
-
- Vector   25  Occ=0.000000D+00  E= 2.345219D-01
-              MO Center= -5.1D-02, -1.1D-03,  2.4D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.975931   7 H  s                50     -0.920219  11 H  s         
-    22      0.882983   4 H  s                24     -0.820321   5 H  s         
-    46     -0.820398  10 C  px                8     -0.775795   1 C  py        
-    52      0.715317  12 H  s                32      0.596711   6 C  py        
-    37     -0.591788   8 H  s                45     -0.587098  10 C  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.566170D-01
-              MO Center= -4.2D-01,  3.8D-02,  2.1D-02, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.752042   2 C  s                 6     -1.176821   1 C  s         
-     7     -1.086760   1 C  px               47      0.978958  10 C  py        
-    45     -0.927355  10 C  s                16     -0.681794   2 C  px        
-    30     -0.667466   6 C  s                52     -0.527203  12 H  s         
-    46      0.495824  10 C  px                8     -0.433680   1 C  py        
-
- Vector   27  Occ=0.000000D+00  E= 3.377093D-01
-              MO Center=  3.5D-01,  4.3D-02,  3.8D-02, r^2= 4.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.809034   2 C  py               32     -1.298958   6 C  py        
-    47      1.304221  10 C  py               45     -1.233312  10 C  s         
-    37      1.200772   8 H  s                16      1.189681   2 C  px        
-     7      1.167284   1 C  px               35     -1.027832   7 H  s         
-     6      0.989874   1 C  s                31     -0.575209   6 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.054940D-01
-              MO Center=  9.8D-01, -5.0D-01,  2.6D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.929232   6 C  s                16      2.699062   2 C  px        
-    31      2.364739   6 C  px               15      2.285950   2 C  s         
-    17     -1.321079   2 C  py               32     -1.308090   6 C  py        
-     8      0.866602   1 C  py               46     -0.738386  10 C  px        
-     6      0.566966   1 C  s                52      0.548530  12 H  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.498353D-01
-              MO Center= -5.2D-01,  2.6D-01, -8.2D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.615956   1 C  py               47     -0.559603  10 C  py        
-     4     -0.489985   1 C  py               46     -0.455991  10 C  px        
-    42      0.394183  10 C  px               23      0.351518   5 H  s         
-    27     -0.335231   6 C  px               51      0.336435  12 H  s         
-    15     -0.321119   2 C  s                 9     -0.314126   1 C  pz        
-
-
- center of mass
- --------------
- x =   0.02880104 y =  -0.00589105 z =   0.13518329
-
- moments of inertia (a.u.)
- ------------------
-         195.351063123589         -13.898028908579          -6.991628817384
-         -13.898028908579         222.626337904498          43.095828677233
-          -6.991628817384          43.095828677233         369.376943056693
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.203534     -0.050028     -0.050028     -0.103479
-     1   0 1 0      0.014193     -0.030237     -0.030237      0.074667
-     1   0 0 1     -0.133623     -1.809700     -1.809700      3.485778
-
-     2   2 0 0    -19.106356    -73.722637    -73.722637    128.338918
-     2   1 1 0      0.335167     -4.812229     -4.812229      9.959625
-     2   1 0 1     -0.307166     -1.981154     -1.981154      3.655142
-     2   0 2 0    -19.324588    -65.303540    -65.303540    111.282492
-     2   0 1 1      0.126073     13.262032     13.262032    -26.397992
-     2   0 0 2    -21.189918    -20.150553    -20.150553     19.111189
-
-
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.424145  -1.318060   0.304010   -0.002331   0.002770  -0.006215
-   2 C       0.160394  -0.063216   0.438741   -0.002629   0.007704  -0.015659
-   3 H      -2.972292  -1.795414  -1.659444   -0.006172  -0.002606  -0.004118
-   4 H      -3.919216  -0.073783   1.030287   -0.002791   0.002214  -0.003103
-   5 H      -2.349913  -3.059194   1.392162    0.005756   0.005237  -0.002008
-   6 C       2.379837  -1.252680   0.575056    0.002608   0.001558  -0.016208
-   7 H       2.508629  -3.200779   1.148306   -0.004170   0.006708   0.003411
-   8 H       4.098978  -0.162327   0.224410    0.000321   0.007163  -0.005477
-   9 H       0.371315   1.421622  -2.407722    0.017471  -0.055940   0.025186
-  10 C       0.172666   2.565837  -0.634850   -0.004559   0.011941   0.004580
-  11 H      -1.478565   3.717198  -0.064825   -0.003540   0.009065   0.019347
-  12 H       1.905079   3.636061  -0.275133    0.000036   0.004185   0.000264
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
- neb: finished bead                     7
- neb: final energy  -156.32739057202451     
- neb: running bead                     8
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    748.9
-   Time prior to 1st pass:    748.9
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214731
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.926D+05 #integrals = 8.814D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1147122
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3632350319 -2.76D+02  1.87D-04  7.87D-05   749.6
- d= 0,ls=0.0,diis     2   -156.3632515283 -1.65D-05  3.16D-05  8.11D-07   749.9
- d= 0,ls=0.0,diis     3   -156.3632516379 -1.10D-07  1.30D-05  7.55D-07   750.2
- d= 0,ls=0.0,diis     4   -156.3632517308 -9.29D-08  4.54D-06  5.51D-08   750.5
- d= 0,ls=0.0,diis     5   -156.3632517368 -5.94D-09  1.68D-06  1.09D-08   750.8
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3632517382 -1.48D-09  2.93D-07  1.33D-10   751.1
- d= 0,ls=0.0,diis     7   -156.3632517383 -2.15D-11  1.08D-07  1.11D-11   751.4
-
-
-         Total DFT energy =     -156.363251738252
-      One electron energy =     -445.786338866522
-           Coulomb energy =      194.165767521374
-    Exchange-Corr. energy =      -24.596106305342
- Nuclear repulsion energy =      119.853425912238
-
- Numeric. integr. density =       31.999984433610
-
-     Total iterative time =      2.6s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009955D+01
-              MO Center=  1.3D+00, -6.5D-01,  3.4D-01, r^2= 3.1D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985143   6 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.078934D-01
-              MO Center=  6.0D-02,  5.1D-02,  3.5D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.338897   2 C  s                45      0.251942  10 C  s         
-     6      0.222868   1 C  s                30      0.187897   6 C  s         
-    11      0.168812   2 C  s                10     -0.161992   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.911100D-01
-              MO Center= -7.4D-01, -1.1D-01,  2.9D-03, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.535548   1 C  s                45     -0.355084  10 C  s         
-     1     -0.175675   1 C  s                 2      0.166378   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.770634D-01
-              MO Center=  4.9D-01,  1.4D-01,  2.7D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.411939   6 C  s                45     -0.401939  10 C  s         
-    26      0.168737   6 C  s                25     -0.161080   6 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.170449D-01
-              MO Center=  3.7D-01, -1.5D-01,  1.2D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.476561   2 C  s                30     -0.285918   6 C  s         
-    45     -0.200044  10 C  s                 6     -0.185609   1 C  s         
-    27     -0.183728   6 C  px               43     -0.156016  10 C  py        
-
- Vector    9  Occ=2.000000D+00  E=-4.524813D-01
-              MO Center=  3.5D-01, -1.5D-01,  1.4D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.250354   6 C  py               34     -0.164103   7 H  s         
-     3     -0.161983   1 C  px               32      0.157540   6 C  py        
-
- Vector   10  Occ=2.000000D+00  E=-4.437127D-01
-              MO Center=  7.0D-02, -1.6D-02,  9.5D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.205251   1 C  py               27      0.198655   6 C  px        
-    42     -0.161328  10 C  px               12     -0.160393   2 C  px        
-    23     -0.153616   5 H  s                43     -0.154138  10 C  py        
-    51     -0.150391  12 H  s         
-
- Vector   11  Occ=2.000000D+00  E=-4.350384D-01
-              MO Center= -4.5D-01,  4.0D-01, -2.3D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.249890  10 C  pz               38     -0.178371   9 H  s         
-    48      0.178304  10 C  pz                5      0.172249   1 C  pz        
-    39     -0.159673   9 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.865285D-01
-              MO Center= -9.3D-01,  3.1D-02, -2.6D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.309328   1 C  pz                9      0.247148   1 C  pz        
-    19     -0.207863   3 H  s                20     -0.195668   3 H  s         
-    44     -0.195656  10 C  pz               48     -0.155623  10 C  pz        
-    38      0.150408   9 H  s         
-
- Vector   13  Occ=2.000000D+00  E=-3.719594D-01
-              MO Center= -3.2D-01, -3.8D-01,  2.4D-01, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.221036   1 C  py               27     -0.203388   6 C  px        
-     3     -0.189270   1 C  px                8      0.178473   1 C  py        
-    23     -0.174389   5 H  s                21      0.167780   4 H  s         
-    22      0.164733   4 H  s                24     -0.161187   5 H  s         
-    36     -0.154284   8 H  s                37     -0.152577   8 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.615087D-01
-              MO Center=  8.7D-02,  7.3D-01, -9.1D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.277506  10 C  px               12     -0.236998   2 C  px        
-    46      0.229022  10 C  px               51      0.184891  12 H  s         
-    52      0.184380  12 H  s                 3      0.172820   1 C  px        
-    27      0.162381   6 C  px               50     -0.160192  11 H  s         
-    49     -0.152078  11 H  s         
-
- Vector   15  Occ=2.000000D+00  E=-3.307104D-01
-              MO Center=  1.9D-01, -5.1D-02,  8.5D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.278065   2 C  py               43     -0.237296  10 C  py        
-    17      0.191155   2 C  py               47     -0.183180  10 C  py        
-     4     -0.172010   1 C  py               28     -0.167868   6 C  py        
-    35      0.163802   7 H  s                 3     -0.157182   1 C  px        
-    44      0.154205  10 C  pz        
-
- Vector   16  Occ=2.000000D+00  E=-2.381838D-01
-              MO Center=  5.6D-01, -2.7D-01,  1.9D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.366443   6 C  pz               29      0.338808   6 C  pz        
-    18      0.315506   2 C  pz               14      0.298640   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.274065D-02
-              MO Center=  4.4D-01, -2.7D-01,  1.7D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.606585   6 C  pz               18      0.581875   2 C  pz        
-    20      0.396600   3 H  s                14      0.358287   2 C  pz        
-    39      0.345771   9 H  s                29     -0.317456   6 C  pz        
-    17      0.179151   2 C  py               32     -0.169017   6 C  py        
-     6     -0.157642   1 C  s                 9      0.151094   1 C  pz        
-
- Vector   18  Occ=0.000000D+00  E= 1.171730D-01
-              MO Center= -3.3D-01,  2.5D-01, -9.3D-02, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.251112   1 C  s                45      1.170399  10 C  s         
-    22     -0.722060   4 H  s                50     -0.652589  11 H  s         
-    52     -0.630601  12 H  s                24     -0.621671   5 H  s         
-    39     -0.616131   9 H  s                30      0.608571   6 C  s         
-    20     -0.582472   3 H  s                37     -0.569823   8 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.584920D-01
-              MO Center=  7.5D-03,  5.1D-01, -3.0D-02, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.921984  12 H  s                46     -0.812743  10 C  px        
-    37      0.701915   8 H  s                50     -0.703052  11 H  s         
-    22     -0.672377   4 H  s                24      0.671238   5 H  s         
-    39     -0.586948   9 H  s                30     -0.511487   6 C  s         
-     7     -0.497817   1 C  px                8      0.466723   1 C  py        
-
- Vector   20  Occ=0.000000D+00  E= 1.688554D-01
-              MO Center=  3.5D-01, -6.4D-01,  3.2D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.146689   7 H  s                32      0.774015   6 C  py        
-    24      0.744359   5 H  s                37     -0.733542   8 H  s         
-     8      0.663365   1 C  py               50      0.449434  11 H  s         
-    22     -0.413207   4 H  s                 6      0.365341   1 C  s         
-    52     -0.353321  12 H  s                17      0.320788   2 C  py        
-
- Vector   21  Occ=0.000000D+00  E= 1.800767D-01
-              MO Center= -7.0D-03, -1.9D-01, -1.7D-01, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.075860   6 C  s                37     -0.851853   8 H  s         
-    20      0.820172   3 H  s                 6     -0.737675   1 C  s         
-    24      0.706619   5 H  s                39      0.679123   9 H  s         
-    50     -0.638820  11 H  s                35     -0.564716   7 H  s         
-     8      0.557698   1 C  py               22     -0.481313   4 H  s         
-
- Vector   22  Occ=0.000000D+00  E= 1.836175D-01
-              MO Center= -7.3D-01,  3.7D-01, -3.6D-01, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.686272   1 C  s                45     -1.629705  10 C  s         
-    39      1.071518   9 H  s                22     -0.879661   4 H  s         
-    20     -0.724216   3 H  s                52      0.689140  12 H  s         
-    24     -0.672154   5 H  s                50      0.522000  11 H  s         
-    48      0.406982  10 C  pz                7     -0.273769   1 C  px        
-
- Vector   23  Occ=0.000000D+00  E= 2.027648D-01
-              MO Center= -1.1D-01, -2.6D-01,  1.3D-01, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.330874   6 C  s                20     -0.866730   3 H  s         
-     9     -0.852964   1 C  pz               35     -0.856325   7 H  s         
-    45     -0.768046  10 C  s                22      0.742122   4 H  s         
-    37     -0.662456   8 H  s                52      0.589415  12 H  s         
-    50      0.534173  11 H  s                24      0.493954   5 H  s         
-
- Vector   24  Occ=0.000000D+00  E= 2.081662D-01
-              MO Center= -7.0D-01,  6.3D-01, -4.0D-01, r^2= 4.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.053736  11 H  s                39     -1.013393   9 H  s         
-    20      0.959959   3 H  s                48     -0.895595  10 C  pz        
-     9      0.821053   1 C  pz               22     -0.624477   4 H  s         
-    45     -0.567739  10 C  s                52      0.524659  12 H  s         
-    47     -0.441624  10 C  py               24     -0.423450   5 H  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.326601D-01
-              MO Center=  5.2D-02,  5.2D-02,  2.3D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.955743   5 H  s                52     -0.949860  12 H  s         
-    46      0.847134  10 C  px               35     -0.842289   7 H  s         
-     8      0.796920   1 C  py               22     -0.772354   4 H  s         
-    50      0.738358  11 H  s                15     -0.650201   2 C  s         
-    37      0.641261   8 H  s                45      0.585657  10 C  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.566672D-01
-              MO Center= -3.5D-01,  8.4D-02, -5.7D-02, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.804230   2 C  s                 6     -1.126231   1 C  s         
-     7     -1.055737   1 C  px               45     -1.020283  10 C  s         
-    47      0.997176  10 C  py               30     -0.739254   6 C  s         
-    16     -0.637079   2 C  px               52     -0.456287  12 H  s         
-    46      0.451677  10 C  px                8     -0.445581   1 C  py        
-
- Vector   27  Occ=0.000000D+00  E= 3.436656D-01
-              MO Center=  2.8D-01,  3.3D-02,  3.8D-02, r^2= 4.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.855330   2 C  py               32     -1.300740   6 C  py        
-    47      1.263942  10 C  py               16      1.234072   2 C  px        
-     7      1.223909   1 C  px               37      1.180420   8 H  s         
-    45     -1.170378  10 C  s                35     -1.039744   7 H  s         
-     6      1.024093   1 C  s                31     -0.588609   6 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.189501D-01
-              MO Center=  1.0D+00, -5.1D-01,  2.9D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.932122   6 C  s                16      2.723316   2 C  px        
-    31      2.441867   6 C  px               15      2.280921   2 C  s         
-    17     -1.359001   2 C  py               32     -1.319969   6 C  py        
-     8      0.907024   1 C  py               46     -0.767331  10 C  px        
-    52      0.584671  12 H  s                 6      0.554918   1 C  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.527061D-01
-              MO Center= -4.5D-01,  1.6D-01, -4.0D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.580101   1 C  py               46     -0.494136  10 C  px        
-     4     -0.465899   1 C  py               42      0.402447  10 C  px        
-    47     -0.402507  10 C  py               27     -0.380207   6 C  px        
-    23      0.370645   5 H  s                51      0.335545  12 H  s         
-     7     -0.291466   1 C  px               31      0.292515   6 C  px        
-
-
- center of mass
- --------------
- x =   0.01606994 y =   0.00934448 z =   0.10099550
-
- moments of inertia (a.u.)
- ------------------
-         201.094957316553         -13.782864592973          -9.488018161377
-         -13.782864592973         225.532699019955          49.782812081695
-          -9.488018161377          49.782812081695         369.956217693534
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.173434      0.232978      0.232978     -0.639389
-     1   0 1 0      0.038923     -0.375197     -0.375197      0.789318
-     1   0 0 1     -0.165803     -1.237980     -1.237980      2.310158
-
-     2   2 0 0    -19.038426    -73.339596    -73.339596    127.640766
-     2   1 1 0      0.237943     -4.737264     -4.737264      9.712471
-     2   1 0 1     -0.174725     -2.684258     -2.684258      5.193790
-     2   0 2 0    -19.177726    -66.177276    -66.177276    113.176825
-     2   0 1 1     -0.270704     15.394946     15.394946    -31.060595
-     2   0 0 2    -20.885801    -21.341414    -21.341414     21.797027
-
-
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.416800  -1.331054   0.304651   -0.001820   0.001485  -0.002611
-   2 C       0.159793  -0.057960   0.352417   -0.000741   0.002258   0.003356
-   3 H      -3.049391  -1.631615  -1.666369   -0.004139  -0.001236  -0.003500
-   4 H      -3.870632  -0.148627   1.200790   -0.002540   0.001914  -0.002308
-   5 H      -2.325272  -3.167940   1.235187    0.002885   0.002181  -0.001492
-   6 C       2.373130  -1.223480   0.638523    0.001033   0.002097  -0.004270
-   7 H       2.511285  -3.201083   1.149042   -0.002329   0.001209  -0.000243
-   8 H       4.101583  -0.164192   0.254200    0.000282   0.005666  -0.005720
-   9 H      -0.075817   2.060526  -2.729260    0.005589  -0.020129   0.008732
-  10 C       0.143460   2.566868  -0.735570    0.000663   0.000877   0.002963
-  11 H      -1.413838   3.730174  -0.020540    0.000752   0.001242   0.004950
-  12 H       1.925191   3.585835  -0.473020    0.000365   0.002436   0.000143
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
- neb: finished bead                     8
- neb: final energy  -156.36325173825179     
- neb: running bead                     9
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    752.1
-   Time prior to 1st pass:    752.1
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 215020
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.914D+05 #integrals = 8.791D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1146666
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3712609595 -2.76D+02  1.23D-04  3.58D-05   752.6
- d= 0,ls=0.0,diis     2   -156.3712694378 -8.48D-06  2.84D-05  7.77D-07   752.9
- d= 0,ls=0.0,diis     3   -156.3712694812 -4.33D-08  1.40D-05  8.73D-07   753.2
- d= 0,ls=0.0,diis     4   -156.3712695913 -1.10D-07  3.05D-06  2.65D-08   753.5
- d= 0,ls=0.0,diis     5   -156.3712695941 -2.84D-09  1.04D-06  5.96D-09   753.8
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3712695949 -7.93D-10  1.70D-07  5.66D-11   754.1
- d= 0,ls=0.0,diis     7   -156.3712695949 -8.58D-12  9.96D-08  7.21D-12   754.4
-
-
-         Total DFT energy =     -156.371269594911
-      One electron energy =     -444.890702192063
-           Coulomb energy =      193.711937212975
-    Exchange-Corr. energy =      -24.588834772675
- Nuclear repulsion energy =      119.396330156851
-
- Numeric. integr. density =       31.999982125345
-
-     Total iterative time =      2.3s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.010131D+01
-              MO Center=  1.3D+00, -6.5D-01,  3.4D-01, r^2= 3.2D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985101   6 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.040870D-01
-              MO Center=  4.9D-02,  1.7D-02,  2.1D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.333313   2 C  s                45      0.244085  10 C  s         
-     6      0.233613   1 C  s                30      0.197181   6 C  s         
-    11      0.171149   2 C  s                10     -0.162049   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.899960D-01
-              MO Center= -6.7D-01,  6.5D-02, -7.1D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.507647   1 C  s                45     -0.406147  10 C  s         
-     1     -0.166452   1 C  s                 2      0.157564   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.783859D-01
-              MO Center=  4.3D-01,  3.6D-02,  3.8D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.414022   6 C  s                45     -0.361381  10 C  s         
-     6     -0.211563   1 C  s                26      0.171138   6 C  s         
-    25     -0.162601   6 C  s                12      0.157242   2 C  px        
-
- Vector    8  Occ=2.000000D+00  E=-5.188040D-01
-              MO Center=  3.9D-01, -1.8D-01,  1.1D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468704   2 C  s                30     -0.284237   6 C  s         
-    45     -0.190844  10 C  s                 6     -0.185432   1 C  s         
-    27     -0.184035   6 C  px               43     -0.154343  10 C  py        
-
- Vector    9  Occ=2.000000D+00  E=-4.520534D-01
-              MO Center=  4.1D-01, -2.0D-01,  1.3D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.249529   6 C  py                3     -0.173455   1 C  px        
-    34     -0.160430   7 H  s                32      0.159630   6 C  py        
-    13      0.152836   2 C  py        
-
- Vector   10  Occ=2.000000D+00  E=-4.431665D-01
-              MO Center=  7.8D-02, -6.4D-02,  7.3D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.217075   1 C  py               27      0.204806   6 C  px        
-    12     -0.177156   2 C  px               42     -0.170915  10 C  px        
-     8      0.156409   1 C  py               23     -0.155169   5 H  s         
-
- Vector   11  Occ=2.000000D+00  E=-4.313270D-01
-              MO Center= -6.2D-01,  4.2D-01, -2.4D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.243383  10 C  pz                5      0.218047   1 C  pz        
-    48      0.178493  10 C  pz                9      0.160032   1 C  pz        
-    38     -0.157450   9 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.844346D-01
-              MO Center= -8.9D-01,  3.1D-01, -2.8D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.283451   1 C  pz               44     -0.241685  10 C  pz        
-     9      0.226899   1 C  pz               48     -0.193105  10 C  pz        
-    19     -0.182545   3 H  s                20     -0.168551   3 H  s         
-    38      0.165156   9 H  s         
-
- Vector   13  Occ=2.000000D+00  E=-3.702638D-01
-              MO Center= -2.9D-01, -3.5D-01,  1.7D-01, r^2= 3.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.229909   1 C  py               23     -0.192242   5 H  s         
-     8      0.184948   1 C  py               24     -0.180932   5 H  s         
-    42      0.173533  10 C  px               27     -0.172261   6 C  px        
-     3     -0.158814   1 C  px        
-
- Vector   14  Occ=2.000000D+00  E=-3.637965D-01
-              MO Center=  8.5D-02,  5.7D-01, -1.1D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.259662  10 C  px               12      0.240574   2 C  px        
-    46     -0.216653  10 C  px                3     -0.182107   1 C  px        
-    27     -0.181880   6 C  px               51     -0.162592  12 H  s         
-    52     -0.157898  12 H  s                16      0.151258   2 C  px        
-
- Vector   15  Occ=2.000000D+00  E=-3.335076D-01
-              MO Center=  2.1D-01, -9.3D-02,  7.4D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.259399   2 C  py               43     -0.242376  10 C  py        
-    47     -0.187898  10 C  py                3     -0.182953   1 C  px        
-    17      0.178038   2 C  py                4     -0.167122   1 C  py        
-    28     -0.162509   6 C  py               35      0.158058   7 H  s         
-
- Vector   16  Occ=2.000000D+00  E=-2.410036D-01
-              MO Center=  5.5D-01, -2.7D-01,  1.7D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.364763   6 C  pz               29      0.336711   6 C  pz        
-    18      0.302942   2 C  pz               14      0.294679   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.513613D-02
-              MO Center=  4.6D-01, -2.5D-01,  1.5D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.611599   6 C  pz               18      0.580917   2 C  pz        
-    14      0.356740   2 C  pz               20      0.330840   3 H  s         
-    29     -0.325179   6 C  pz               39      0.308823   9 H  s         
-    22     -0.205857   4 H  s                17      0.195937   2 C  py        
-    50     -0.188375  11 H  s                32     -0.185219   6 C  py        
-
- Vector   18  Occ=0.000000D+00  E= 1.185273D-01
-              MO Center= -2.9D-01,  2.0D-01, -8.6D-02, r^2= 6.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.254044   1 C  s                45      1.197484  10 C  s         
-    52     -0.676607  12 H  s                22     -0.667613   4 H  s         
-    24     -0.662232   5 H  s                30      0.652023   6 C  s         
-    50     -0.632170  11 H  s                20     -0.612536   3 H  s         
-    39     -0.602964   9 H  s                37     -0.558613   8 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.576148D-01
-              MO Center= -1.7D-01,  4.1D-01, -8.5D-02, r^2= 5.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    52     -0.867981  12 H  s                46      0.825175  10 C  px        
-    22      0.690282   4 H  s                24     -0.687359   5 H  s         
-    50      0.689827  11 H  s                39      0.624000   9 H  s         
-    37     -0.612329   8 H  s                20      0.539105   3 H  s         
-     8     -0.519272   1 C  py                7      0.496332   1 C  px        
-
- Vector   20  Occ=0.000000D+00  E= 1.670843D-01
-              MO Center=  4.2D-01, -5.5D-01,  2.6D-01, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.060104   7 H  s                37     -0.854029   8 H  s         
-    32      0.748455   6 C  py               24      0.674818   5 H  s         
-     8      0.639279   1 C  py                6      0.479775   1 C  s         
-    45     -0.458666  10 C  s                22     -0.423231   4 H  s         
-    50      0.391372  11 H  s                52     -0.389119  12 H  s         
-
- Vector   21  Occ=0.000000D+00  E= 1.833545D-01
-              MO Center= -7.7D-01,  2.2D-01, -2.5D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.730096   1 C  s                45     -1.566923  10 C  s         
-    24     -0.883617   5 H  s                39      0.834025   9 H  s         
-    20     -0.827357   3 H  s                50      0.723131  11 H  s         
-    22     -0.686871   4 H  s                52      0.677437  12 H  s         
-    47     -0.287767  10 C  py                7     -0.251719   1 C  px        
-
- Vector   22  Occ=0.000000D+00  E= 1.878644D-01
-              MO Center=  3.0D-01, -3.0D-02, -1.8D-01, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.286396   6 C  s                37     -0.827690   8 H  s         
-    39      0.826545   9 H  s                45     -0.787079  10 C  s         
-    35     -0.774152   7 H  s                48      0.578848  10 C  pz        
-    52      0.579068  12 H  s                20      0.566888   3 H  s         
-    22     -0.563678   4 H  s                24      0.521400   5 H  s         
-
- Vector   23  Occ=0.000000D+00  E= 2.001295D-01
-              MO Center= -3.5D-01, -2.3D-01,  1.4D-01, r^2= 5.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.208327   6 C  s                 9     -0.918347   1 C  pz        
-    20     -0.897167   3 H  s                22      0.877899   4 H  s         
-    35     -0.765190   7 H  s                37     -0.600167   8 H  s         
-    45     -0.599487  10 C  s                50      0.573731  11 H  s         
-    48     -0.530070  10 C  pz               52      0.476030  12 H  s         
-
- Vector   24  Occ=0.000000D+00  E= 2.054808D-01
-              MO Center= -8.0D-01,  7.6D-01, -3.7D-01, r^2= 4.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50     -1.121721  11 H  s                39      1.055311   9 H  s         
-    48      0.959271  10 C  pz               20     -0.886421   3 H  s         
-    22      0.787249   4 H  s                 9     -0.756594   1 C  pz        
-    47      0.416802  10 C  py               45      0.322070  10 C  s         
-    30     -0.304436   6 C  s                52     -0.294745  12 H  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.343769D-01
-              MO Center=  1.6D-01,  4.1D-02,  1.1D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    52     -1.046168  12 H  s                24      1.008946   5 H  s         
-    46      0.868089  10 C  px               35     -0.761940   7 H  s         
-     8      0.748947   1 C  py               37      0.711581   8 H  s         
-    22     -0.622649   4 H  s                50      0.563379  11 H  s         
-    32     -0.509171   6 C  py               45      0.509648  10 C  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.513935D-01
-              MO Center= -3.4D-01,  1.1D-01, -7.7D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.822767   2 C  s                 6     -1.112747   1 C  s         
-    45     -1.030609  10 C  s                 7     -0.994321   1 C  px        
-    47      0.995195  10 C  py               30     -0.731225   6 C  s         
-    16     -0.631862   2 C  px                8     -0.516271   1 C  py        
-    46      0.341789  10 C  px               52     -0.308272  12 H  s         
-
- Vector   27  Occ=0.000000D+00  E= 3.445736D-01
-              MO Center=  2.3D-01, -2.1D-02,  3.8D-02, r^2= 4.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.904915   2 C  py               32     -1.280396   6 C  py        
-     7      1.269029   1 C  px               47      1.243779  10 C  py        
-    16      1.222948   2 C  px               37      1.144635   8 H  s         
-    45     -1.143272  10 C  s                 6      1.074537   1 C  s         
-    35     -1.075390   7 H  s                31     -0.655162   6 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.303955D-01
-              MO Center=  1.0D+00, -5.2D-01,  2.8D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.890305   6 C  s                16      2.684105   2 C  px        
-    31      2.478780   6 C  px               15      2.299835   2 C  s         
-    17     -1.382392   2 C  py               32     -1.312487   6 C  py        
-     8      0.915739   1 C  py               46     -0.791815  10 C  px        
-    52      0.627570  12 H  s                18      0.620306   2 C  pz        
-
- Vector   29  Occ=0.000000D+00  E= 6.507251D-01
-              MO Center= -4.6D-01,  2.1D-01, -9.1D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.615265   1 C  py               46     -0.571927  10 C  px        
-     4     -0.484004   1 C  py               42      0.441644  10 C  px        
-    23      0.371971   5 H  s                51      0.348697  12 H  s         
-    27     -0.340201   6 C  px               47     -0.334113  10 C  py        
-    43      0.271510  10 C  py               15     -0.260397   2 C  s         
-
-
- center of mass
- --------------
- x =   0.01718620 y =   0.01168018 z =   0.04388861
-
- moments of inertia (a.u.)
- ------------------
-         207.775373425477         -12.967453614070         -11.264938910788
-         -12.967453614070         225.269915626371          54.127192061006
-         -11.264938910788          54.127192061006         372.158794314294
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.172201      0.247600      0.247600     -0.667401
-     1   0 1 0      0.061563     -0.452585     -0.452585      0.966733
-     1   0 0 1     -0.113213     -0.425926     -0.425926      0.738640
-
-     2   2 0 0    -19.016146    -72.614915    -72.614915    126.213685
-     2   1 1 0      0.183089     -4.476770     -4.476770      9.136630
-     2   1 0 1     -0.016509     -3.262285     -3.262285      6.508062
-     2   0 2 0    -19.124675    -67.730866    -67.730866    116.337057
-     2   0 1 1     -0.460828     16.785172     16.785172    -34.031172
-     2   0 0 2    -20.777280    -21.964163    -21.964163     23.151045
-
-
- Parallel integral file used      23 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.385867  -1.362141   0.279290   -0.001269   0.000621  -0.000701
-   2 C       0.176475  -0.067510   0.194660   -0.000076   0.000863   0.003532
-   3 H      -3.171676  -1.520683  -1.644600   -0.001882  -0.000468  -0.001789
-   4 H      -3.749141  -0.256883   1.390634   -0.001733   0.001113  -0.000791
-   5 H      -2.234997  -3.263411   1.073514    0.000937   0.000342  -0.000815
-   6 C       2.372017  -1.220898   0.641846    0.000919   0.000903  -0.000533
-   7 H       2.473816  -3.188484   1.212869   -0.001116  -0.000388  -0.000806
-   8 H       4.138266  -0.204041   0.355620    0.000377   0.003241  -0.003149
-   9 H      -0.449768   2.425076  -2.817714    0.001108  -0.007362   0.001509
-  10 C       0.112213   2.596884  -0.827526    0.001115  -0.000662   0.002210
-  11 H      -1.281800   3.769272   0.160657    0.000644   0.000241   0.000805
-  12 H       1.958871   3.527883  -0.721964    0.000975   0.001555   0.000526
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
- neb: finished bead                     9
- neb: final energy  -156.37126959491081     
- neb: sum0,sum0_old=   7.8913590382603496E-002   9.9456452991100799E-002                    1 T  0.10000000000000002     
-
- neb: Path Energy #                    2
- ----------------------------
- neb:                     1  -156.37324321788495     
- neb:                     2  -156.37130121976452     
- neb:                     3  -156.36339873679378     
- neb:                     4  -156.32908799798841     
- neb:                     5  -156.23275806989506     
- neb:                     6  -156.23048191880542     
- neb:                     7  -156.32739057202451     
- neb:                     8  -156.36325173825179     
- neb:                     9  -156.37126959491081     
- neb:                    10  -156.37318706516635     
-
-
- XYZ FILE for bead_list:bead_list                                         
- ------------------------------------------
-                   12
- energy=  -156.37324321788495     
-C          -1.300280   -0.634751    0.116911
-C           0.005174    0.129343    0.001902
-H          -1.454897   -1.265552   -0.768832
-H          -2.152852    0.043728    0.214701
-H          -1.280033   -1.299489    0.991016
-C           1.245583   -0.732863   -0.136895
-H           1.348056   -1.399920    0.729643
-H           2.149766   -0.122068   -0.215375
-H           1.173544   -1.367715   -1.030273
-C           0.058497    1.462640    0.021371
-H          -0.837380    2.067801    0.121336
-H           0.999949    1.996997   -0.061952
-                   12
- energy=  -156.37130121976452     
-C          -1.297043   -0.657999    0.142895
-C          -0.005878    0.134713    0.082274
-H          -1.453438   -1.196032   -0.806053
-H          -2.153690   -0.001434    0.310943
-H          -1.257907   -1.419288    0.933893
-C           1.230260   -0.708803   -0.107033
-H           1.298550   -1.510554    0.638005
-H           2.148327   -0.114059   -0.069974
-H           1.136866   -1.161667   -1.102263
-C           0.059263    1.464205    0.018240
-H          -0.826838    2.087874    0.060504
-H           1.021796    1.950644   -0.124182
-                   12
- energy=  -156.36339873679378     
-C          -1.294926   -0.677036    0.160219
-C          -0.017718    0.143509    0.163249
-H          -1.470734   -1.114351   -0.840375
-H          -2.148544   -0.047642    0.411352
-H          -1.230670   -1.524792    0.855976
-C           1.219109   -0.676942   -0.070022
-H           1.258515   -1.584367    0.543771
-H           2.147954   -0.114699    0.062642
-H           1.073549   -0.888938   -1.132166
-C           0.058720    1.464748    0.016666
-H          -0.817914    2.099219    0.025148
-H           1.036734    1.911594   -0.167433
-                   12
- energy=  -156.32908799798841     
-C          -1.290096   -0.686017    0.159359
-C          -0.024486    0.156435    0.205041
-H          -1.523743   -1.035855   -0.865999
-H          -2.117991   -0.073518    0.507544
-H          -1.195835   -1.591023    0.775668
-C           1.222659   -0.648134   -0.032872
-H           1.242765   -1.614246    0.508746
-H           2.154809   -0.109438    0.162533
-H           0.898056   -0.485309   -1.089047
-C           0.053133    1.468796   -0.019122
-H          -0.818714    2.097768    0.025071
-H           1.039748    1.908406   -0.186194
-                   12
- energy=  -156.23275806989506     
-C          -1.290254   -0.689624    0.155901
-C           0.011215    0.114499    0.142624
-H          -1.582014   -1.017722   -0.854871
-H          -2.083150   -0.052843    0.547105
-H          -1.196957   -1.590379    0.773997
-C           1.254634   -0.677114    0.062389
-H           1.264604   -1.655334    0.579378
-H           2.178231   -0.108183    0.158866
-H           0.594325   -0.092635   -1.078493
-C           0.052616    1.459572   -0.110823
-H          -0.821561    2.062838    0.031565
-H           1.033414    1.927991   -0.180576
-                   12
- energy=  -156.23048191880542     
-C          -1.286002   -0.696856    0.156958
-C           0.074137    0.004828    0.155453
-H          -1.588853   -1.005356   -0.856155
-H          -2.073673   -0.040322    0.544184
-H          -1.213214   -1.591191    0.775391
-C           1.262395   -0.679402    0.212483
-H           1.295858   -1.677342    0.604612
-H           2.179052   -0.097146    0.127582
-H           0.367257    0.306747   -1.136796
-C           0.068794    1.421771   -0.251428
-H          -0.817589    2.020364    0.019129
-H           1.019380    1.941661   -0.152112
-                   12
- energy=  -156.32739057202451     
-C          -1.282802   -0.697487    0.160875
-C           0.084877   -0.033452    0.232171
-H          -1.572868   -0.950092   -0.878140
-H          -2.073959   -0.039045    0.545204
-H          -1.243520   -1.618855    0.736700
-C           1.259355   -0.662890    0.304306
-H           1.327509   -1.693779    0.607657
-H           2.169085   -0.085900    0.118752
-H           0.196491    0.752289   -1.274111
-C           0.091371    1.357782   -0.335948
-H          -0.782423    1.967056   -0.034304
-H           1.008124    1.924120   -0.145594
-                   12
- energy=  -156.36325173825179     
-C          -1.278915   -0.704363    0.161214
-C           0.084559   -0.030671    0.186491
-H          -1.613668   -0.863413   -0.881804
-H          -2.048250   -0.078650    0.635431
-H          -1.230481   -1.676401    0.653633
-C           1.255806   -0.647438    0.337892
-H           1.328914   -1.693939    0.608046
-H           2.170463   -0.086887    0.134517
-H          -0.040120    1.090383   -1.444262
-C           0.075916    1.358327   -0.389247
-H          -0.748171    1.973922   -0.010869
-H           1.018767    1.897541   -0.250312
-                   12
- energy=  -156.37126959491081     
-C          -1.262546   -0.720814    0.147794
-C           0.093387   -0.035725    0.103010
-H          -1.678378   -0.804710   -0.870285
-H          -1.983959   -0.135937    0.735891
-H          -1.182709   -1.726922    0.568079
-C           1.255217   -0.646071    0.339650
-H           1.309087   -1.687272    0.641822
-H           2.189875   -0.107974    0.188186
-H          -0.238007    1.283295   -1.491070
-C           0.059381    1.374211   -0.437908
-H          -0.678299    1.994612    0.085016
-H           1.036589    1.866874   -0.382047
-                   12
- energy=  -156.37318706516635     
-C          -1.243162   -0.741046    0.129202
-C           0.103882   -0.041990    0.021709
-H          -1.744537   -0.764197   -0.850658
-H          -1.902981   -0.197267    0.822613
-H          -1.133470   -1.770882    0.487565
-C           1.252389   -0.644960    0.342810
-H           1.276601   -1.672745    0.698321
-H           2.209763   -0.132513    0.261731
-H          -0.401488    1.431839   -1.480581
-C           0.050010    1.392581   -0.477357
-H          -0.574854    2.007810    0.188115
-H           1.051000    1.838961   -0.526409
-
- neb: imax,Gmax=                   98  0.13382719897490380     
-      
-     NEB Method
-     algorithm      =         0
-     maxiter        =        10
-     nbeads         =        10
-     nhist          =        10
-     natoms         =        12
-     stepsize       = 0.100E+00
-     trust          = 0.100E+00
-     kbeads         = 0.100E+01
-     Gmax tolerance = 0.450E-03
-     Grms tolerance = 0.300E-03
-     Xmax tolerance = 0.180E-03
-     Xrms tolerance = 0.120E-03
-      
-
-     Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
-     ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb    2    -156.323437    -156.232758    -156.373243    -156.230482  1.33827  0.00780  0.00188  0.07670  11134.8
-                                                                    
-
- neb: iteration #                    3                    3
- neb: using fixed point
- neb: |<s|s>|,<g|s>=   6.0721221709475415E-002  0.15567678280163816     
- neb: running internal beads
- neb: running bead                     2
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    755.1
-   Time prior to 1st pass:    755.1
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214931
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.915D+05 #integrals = 8.761D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =    916941
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3712522857 -2.76D+02  7.53D-05  1.35D-05   755.7
- d= 0,ls=0.0,diis     2   -156.3712556506 -3.36D-06  1.13D-05  1.06D-07   756.0
- d= 0,ls=0.0,diis     3   -156.3712556810 -3.04D-08  3.70D-06  4.12D-08   756.3
- d= 0,ls=0.0,diis     4   -156.3712556856 -4.58D-09  1.36D-06  6.62D-09   756.6
- d= 0,ls=0.0,diis     5   -156.3712556864 -8.37D-10  3.70D-07  5.97D-10   756.9
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3712556865 -7.69D-11  8.23D-08  1.35D-11   757.2
- d= 0,ls=0.0,diis     7   -156.3712556865 -2.79D-12  1.73D-08  1.83D-13   757.5
-
-
-         Total DFT energy =     -156.371255686507
-      One electron energy =     -445.196005783909
-           Coulomb energy =      193.867218113456
-    Exchange-Corr. energy =      -24.594489822489
- Nuclear repulsion energy =      119.552021806435
-
- Numeric. integr. density =       31.999982732133
-
-     Total iterative time =      2.4s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.010086D+01
-              MO Center=  5.9D-02,  1.5D+00,  1.8D-02, r^2= 3.2D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985101  10 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.049213D-01
-              MO Center=  2.3D-02,  5.0D-02,  2.2D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.333057   2 C  s                30      0.243479   6 C  s         
-     6      0.234462   1 C  s                45      0.196192  10 C  s         
-    11      0.171240   2 C  s                10     -0.162168   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.903470D-01
-              MO Center= -2.9D-01, -5.9D-01,  3.6D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.507000   1 C  s                30     -0.406993   6 C  s         
-     1     -0.166211   1 C  s                 2      0.157290   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.787189D-01
-              MO Center=  2.4D-01,  3.7D-01, -6.5D-03, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.414293  10 C  s                30     -0.360544   6 C  s         
-     6     -0.211069   1 C  s                13      0.196540   2 C  py        
-    41      0.171383  10 C  s                40     -0.162857  10 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.189257D-01
-              MO Center=  2.1D-02,  4.5D-01,  1.6D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468869   2 C  s                45     -0.283414  10 C  s         
-    43     -0.209108  10 C  py               30     -0.190964   6 C  s         
-     6     -0.186918   1 C  s         
-
- Vector    9  Occ=2.000000D+00  E=-4.525239D-01
-              MO Center=  1.8D-02,  4.8D-01,  3.2D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.271774  10 C  px               12      0.205462   2 C  px        
-    28      0.183395   6 C  py               46      0.175693  10 C  px        
-    49     -0.159543  11 H  s                 4     -0.155926   1 C  py        
-
- Vector   10  Occ=2.000000D+00  E=-4.436740D-01
-              MO Center= -3.9D-02,  1.3D-01,  5.1D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.227314   2 C  py               43     -0.210975  10 C  py        
-    27      0.206570   6 C  px                3     -0.184240   1 C  px        
-    21      0.155640   4 H  s                17      0.152721   2 C  py        
-
- Vector   11  Occ=2.000000D+00  E=-4.316952D-01
-              MO Center=  4.2D-02, -7.6D-01, -5.2D-02, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.258842   6 C  pz                5      0.237792   1 C  pz        
-    33      0.189826   6 C  pz                9      0.174344   1 C  pz        
-    14      0.158536   2 C  pz               38     -0.156592   9 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.844009D-01
-              MO Center= -1.7D-01, -9.5D-01, -8.7D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.291356   1 C  pz               29     -0.263700   6 C  pz        
-     9      0.233395   1 C  pz               33     -0.211635   6 C  pz        
-    19     -0.182961   3 H  s                20     -0.168660   3 H  s         
-    38      0.165815   9 H  s         
-
- Vector   13  Occ=2.000000D+00  E=-3.703174D-01
-              MO Center= -4.6D-01, -1.5D-02,  1.2D-01, r^2= 3.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.264534   1 C  py                8      0.209139   1 C  py        
-    42      0.197607  10 C  px               21      0.190868   4 H  s         
-    22      0.179154   4 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.641614D-01
-              MO Center=  5.2D-01, -2.1D-01,  2.0D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28     -0.275152   6 C  py               13      0.261127   2 C  py        
-    43     -0.236558  10 C  py               32     -0.222333   6 C  py        
-    17      0.164581   2 C  py               36     -0.161353   8 H  s         
-    37     -0.156068   8 H  s                 4     -0.153562   1 C  py        
-
- Vector   15  Occ=2.000000D+00  E=-3.336778D-01
-              MO Center=  7.0D-03,  2.5D-01,  2.7D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.294624   2 C  px                3     -0.240885   1 C  px        
-    27     -0.232469   6 C  px               16      0.203377   2 C  px        
-     7     -0.194074   1 C  px               31     -0.183856   6 C  px        
-    42     -0.179539  10 C  px               50      0.156780  11 H  s         
-    46     -0.152880  10 C  px        
-
- Vector   16  Occ=2.000000D+00  E=-2.409703D-01
-              MO Center=  2.5D-02,  6.4D-01,  3.1D-02, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.375883  10 C  pz               44      0.347971  10 C  pz        
-    18      0.312942   2 C  pz               14      0.308926   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.530282D-02
-              MO Center=  2.6D-03,  5.6D-01,  3.0D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.634873  10 C  pz               18      0.614952   2 C  pz        
-    14      0.373296   2 C  pz               44     -0.339374  10 C  pz        
-    20      0.333485   3 H  s                39      0.311414   9 H  s         
-    24     -0.205246   5 H  s                35     -0.189936   7 H  s         
-
- Vector   18  Occ=0.000000D+00  E= 1.186306D-01
-              MO Center=  1.7D-02, -3.5D-01,  5.9D-03, r^2= 6.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.252685   1 C  s                30      1.199019   6 C  s         
-    37     -0.675755   8 H  s                24     -0.669635   5 H  s         
-    22     -0.660012   4 H  s                45      0.651167  10 C  s         
-    35     -0.634622   7 H  s                20     -0.612594   3 H  s         
-    39     -0.604287   9 H  s                52     -0.557578  12 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.578013D-01
-              MO Center=  2.6D-01, -3.4D-01,  4.0D-02, r^2= 5.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.868399   8 H  s                 8     -0.724174   1 C  py        
-    32     -0.722274   6 C  py               35     -0.699016   7 H  s         
-    22      0.688583   4 H  s                24     -0.686151   5 H  s         
-    39     -0.619749   9 H  s                52      0.618826  12 H  s         
-    20     -0.536602   3 H  s                45     -0.456478  10 C  s         
-
- Vector   20  Occ=0.000000D+00  E= 1.676709D-01
-              MO Center= -2.9D-01,  7.0D-01,  7.5D-02, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.067459  11 H  s                52     -0.854521  12 H  s         
-    46      0.824161  10 C  px               22      0.683328   4 H  s         
-     7      0.636967   1 C  px               31      0.478621   6 C  px        
-     6      0.468936   1 C  s                30     -0.452374   6 C  s         
-    24     -0.431795   5 H  s                37     -0.393507   8 H  s         
-
- Vector   21  Occ=0.000000D+00  E= 1.837869D-01
-              MO Center= -2.1D-01, -8.0D-01, -8.1D-02, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.742389   1 C  s                30     -1.561286   6 C  s         
-    22     -0.888139   4 H  s                20     -0.847319   3 H  s         
-    39      0.815948   9 H  s                35      0.736943   7 H  s         
-    24     -0.676771   5 H  s                37      0.667807   8 H  s         
-     7     -0.324833   1 C  px               16      0.295737   2 C  px        
-
- Vector   22  Occ=0.000000D+00  E= 1.881810D-01
-              MO Center=  1.4D-01,  1.7D-01, -2.2D-01, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.251082  10 C  s                39      0.856918   9 H  s         
-    30     -0.801885   6 C  s                52     -0.799308  12 H  s         
-    50     -0.762474  11 H  s                33      0.678575   6 C  pz        
-    24     -0.603753   5 H  s                37      0.578648   8 H  s         
-     9      0.571587   1 C  pz               20      0.574262   3 H  s         
-
- Vector   23  Occ=0.000000D+00  E= 2.008659D-01
-              MO Center= -3.8D-01, -7.2D-02,  1.2D-01, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.255015  10 C  s                 9     -0.918771   1 C  pz        
-    20     -0.879258   3 H  s                24      0.854720   5 H  s         
-    50     -0.783746  11 H  s                52     -0.632630  12 H  s         
-    30     -0.613030   6 C  s                35      0.561236   7 H  s         
-    33     -0.539832   6 C  pz               37      0.493232   8 H  s         
-
- Vector   24  Occ=0.000000D+00  E= 2.057472D-01
-              MO Center=  2.5D-01, -1.1D+00, -8.2D-02, r^2= 4.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35     -1.113076   7 H  s                39      1.058325   9 H  s         
-    33      1.036427   6 C  pz               20     -0.892352   3 H  s         
-     9     -0.798051   1 C  pz               24      0.794530   5 H  s         
-    30      0.320233   6 C  s                37     -0.299015   8 H  s         
-    45     -0.296425  10 C  s                29      0.267458   6 C  pz        
-
- Vector   25  Occ=0.000000D+00  E= 2.351276D-01
-              MO Center=  1.0D-01,  1.6D-01,  1.0D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37     -1.056084   8 H  s                22      1.008410   4 H  s         
-    32      0.925738   6 C  py                8     -0.800966   1 C  py        
-    50     -0.759796  11 H  s                52      0.725092  12 H  s         
-    46     -0.634386  10 C  px               24     -0.624657   5 H  s         
-    35      0.571602   7 H  s                30      0.502446   6 C  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.528058D-01
-              MO Center= -8.6D-02, -3.4D-01,  2.2D-03, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.847652   2 C  s                 6     -1.136481   1 C  s         
-    31      1.047900   6 C  px               30     -1.042388   6 C  s         
-     7     -0.976950   1 C  px               45     -0.726021  10 C  s         
-    17     -0.702452   2 C  py                8     -0.561928   1 C  py        
-    47      0.376203  10 C  py               52      0.294200  12 H  s         
-
- Vector   27  Occ=0.000000D+00  E= 3.454383D-01
-              MO Center=  8.2D-02,  2.2D-01,  6.6D-03, r^2= 4.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.329781   2 C  px               46     -1.472487  10 C  px        
-    30     -1.148974   6 C  s                52      1.144774  12 H  s         
-     6      1.090071   1 C  s                50     -1.076236  11 H  s         
-    32     -0.984926   6 C  py               31      0.951774   6 C  px        
-     8      0.942620   1 C  py                7      0.925025   1 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.305694D-01
-              MO Center=  4.7D-02,  1.2D+00,  2.3D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.091130   2 C  py               45     -2.902351  10 C  s         
-    47      2.843374  10 C  py               15      2.301350   2 C  s         
-     7      0.879618   1 C  px               31     -0.862700   6 C  px        
-    37      0.628116   8 H  s                22      0.603312   4 H  s         
-     6      0.500768   1 C  s                50     -0.414147  11 H  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.512493D-01
-              MO Center= -6.2D-02, -5.0D-01,  2.7D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.581156   6 C  px                8      0.511450   1 C  py        
-    27     -0.465684   6 C  px                7     -0.450645   1 C  px        
-     3      0.397353   1 C  px               21     -0.372425   4 H  s         
-    43      0.363389  10 C  py               36     -0.349501   8 H  s         
-     4     -0.328921   1 C  py               32      0.313191   6 C  py        
-
-
- center of mass
- --------------
- x =  -0.00860929 y =   0.04752730 z =   0.05049525
-
- moments of inertia (a.u.)
- ------------------
-         200.805217556004          -3.902211815841          18.682638041144
-          -3.902211815841         213.903176706747          -0.111111869835
-          18.682638041144          -0.111111869835         388.131851519292
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.023205      0.149885      0.149885     -0.322976
-     1   0 1 0     -0.201405     -0.127475     -0.127475      0.053544
-     1   0 0 1     -0.074207     -0.669378     -0.669378      1.264550
-
-     2   2 0 0    -18.868451    -75.223904    -75.223904    131.579357
-     2   1 1 0      0.053190     -1.182822     -1.182822      2.418834
-     2   1 0 1     -0.163416      5.857945      5.857945    -11.879305
-     2   0 2 0    -19.196180    -70.020521    -70.020521    120.844862
-     2   0 1 1     -0.157131      0.001068      0.001068     -0.159267
-     2   0 0 2    -20.865729    -16.682358    -16.682358     12.498988
-
-
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.451130  -1.243973   0.271141    0.000521  -0.001075  -0.000416
-   2 C      -0.011564   0.254697   0.157489    0.000005   0.000429   0.003393
-   3 H      -2.746488  -2.256800  -1.524261   -0.000675  -0.001388  -0.001116
-   4 H      -4.070415  -0.004642   0.591772    0.001602   0.000356  -0.000856
-   5 H      -2.376283  -2.686009   1.762569    0.000336  -0.001891  -0.000688
-   6 C       2.324600  -1.339201  -0.201642   -0.000877   0.002123   0.001771
-   7 H       2.451838  -2.858706   1.201731    0.000512   0.000416   0.000572
-   8 H       4.059389  -0.215311  -0.126769    0.000835  -0.000013   0.000624
-   9 H       2.148631  -2.188143  -2.085452   -0.005612   0.004996   0.000126
-  10 C       0.111695   2.766999   0.034467    0.000920  -0.000048  -0.000366
-  11 H      -1.562042   3.946696   0.112429   -0.000190  -0.001331  -0.000823
-  12 H       1.930791   3.685328  -0.236195    0.002624  -0.002576  -0.002219
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.31   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.36   |
-                 ----------------------------------------
- neb: finished bead                     2
- neb: final energy  -156.37125568650652     
- neb: running bead                     3
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    760.6
-   Time prior to 1st pass:    760.6
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214718
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.929D+05 #integrals = 8.779D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1145065
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3629194380 -2.76D+02  1.63D-04  6.00D-05   762.6
- d= 0,ls=0.0,diis     2   -156.3629322450 -1.28D-05  3.00D-05  6.64D-07   763.0
- d= 0,ls=0.0,diis     3   -156.3629323096 -6.47D-08  1.37D-05  7.68D-07   763.3
- d= 0,ls=0.0,diis     4   -156.3629324067 -9.71D-08  3.89D-06  4.20D-08   763.6
- d= 0,ls=0.0,diis     5   -156.3629324111 -4.38D-09  1.45D-06  9.39D-09   763.9
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3629324123 -1.24D-09  2.33D-07  6.72D-11   764.2
- d= 0,ls=0.0,diis     7   -156.3629324123 -1.24D-11  7.68D-08  4.62D-12   764.6
-
-
-         Total DFT energy =     -156.362932412314
-      One electron energy =     -446.060347188654
-           Coulomb energy =      194.305443620822
-    Exchange-Corr. energy =      -24.601562108323
- Nuclear repulsion energy =      119.993533263841
-
- Numeric. integr. density =       31.999984338178
-
-     Total iterative time =      4.0s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009900D+01
-              MO Center=  5.8D-02,  1.5D+00,  1.6D-02, r^2= 3.1D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985152  10 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.086739D-01
-              MO Center=  5.6D-02,  4.6D-02,  4.0D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.338892   2 C  s                30      0.251725   6 C  s         
-     6      0.223311   1 C  s                45      0.186861  10 C  s         
-    11      0.168798   2 C  s                10     -0.162079   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.915252D-01
-              MO Center= -4.8D-01, -5.5D-01,  7.3D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.534646   1 C  s                30     -0.357070   6 C  s         
-     1     -0.175328   1 C  s                 2      0.165990   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.773332D-01
-              MO Center=  3.6D-01,  3.7D-01, -2.5D-03, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.412522  10 C  s                30      0.399851   6 C  s         
-    13     -0.194074   2 C  py               41     -0.169078  10 C  s         
-    40      0.161441  10 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.171326D-01
-              MO Center=  3.9D-02,  4.2D-01,  3.5D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.476857   2 C  s                45     -0.285283  10 C  s         
-    43     -0.203281  10 C  py               30     -0.200197   6 C  s         
-     6     -0.186854   1 C  s                27     -0.150357   6 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.528720D-01
-              MO Center=  3.0D-02,  4.0D-01,  6.3D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.259382  10 C  px               12      0.194095   2 C  px        
-    28      0.185167   6 C  py               46      0.167810  10 C  px        
-    49     -0.162664  11 H  s         
-
- Vector   10  Occ=2.000000D+00  E=-4.441376D-01
-              MO Center= -7.2D-03,  1.1D-01,  8.4D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.214858   2 C  py               27      0.209612   6 C  px        
-    43     -0.201409  10 C  py                3     -0.174955   1 C  px        
-    21      0.153972   4 H  s                36      0.150324   8 H  s         
-
- Vector   11  Occ=2.000000D+00  E=-4.355085D-01
-              MO Center=  1.1D-01, -6.1D-01, -7.1D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.262265   6 C  pz                5      0.204524   1 C  pz        
-    33      0.187715   6 C  pz               38     -0.178325   9 H  s         
-    39     -0.159460   9 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.868577D-01
-              MO Center= -4.4D-01, -8.3D-01, -1.2D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.306511   1 C  pz                9      0.244982   1 C  pz        
-    29     -0.224052   6 C  pz               19     -0.208139   3 H  s         
-    20     -0.195622   3 H  s                33     -0.180184   6 C  pz        
-
- Vector   13  Occ=2.000000D+00  E=-3.719736D-01
-              MO Center= -5.2D-01, -1.0D-02,  1.9D-01, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.279010   1 C  py                8      0.219948   1 C  py        
-    42      0.200562  10 C  px               21      0.172663   4 H  s         
-    23     -0.169471   5 H  s                24     -0.166171   5 H  s         
-    22      0.159210   4 H  s                51      0.154870  12 H  s         
-    52      0.152827  12 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.616239D-01
-              MO Center=  6.6D-01, -2.9D-01,  7.1D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.270336   6 C  py               13     -0.237619   2 C  py        
-    32      0.217695   6 C  py               43      0.210523  10 C  py        
-    36      0.184791   8 H  s                37      0.184008   8 H  s         
-    35     -0.159305   7 H  s                34     -0.151084   7 H  s         
-
- Vector   15  Occ=2.000000D+00  E=-3.308205D-01
-              MO Center=  3.3D-02,  2.1D-01,  4.8D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.293041   2 C  px                3     -0.228099   1 C  px        
-    27     -0.222717   6 C  px               16      0.205349   2 C  px        
-     7     -0.187458   1 C  px               31     -0.175702   6 C  px        
-    42     -0.169833  10 C  px               50      0.162953  11 H  s         
-
- Vector   16  Occ=2.000000D+00  E=-2.380187D-01
-              MO Center=  2.9D-02,  6.7D-01,  5.0D-02, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.371473  10 C  pz               44      0.345059  10 C  pz        
-    18      0.318035   2 C  pz               14      0.308061   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.299568D-02
-              MO Center= -3.0D-02,  5.6D-01,  4.9D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.620559  10 C  pz               18      0.615690   2 C  pz        
-    20      0.399885   3 H  s                14      0.371301   2 C  pz        
-    39      0.347779   9 H  s                44     -0.328828  10 C  pz        
-     6     -0.157092   1 C  s         
-
- Vector   18  Occ=0.000000D+00  E= 1.173076D-01
-              MO Center=  4.1D-02, -4.1D-01,  1.4D-02, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.249899   1 C  s                30      1.172194   6 C  s         
-    24     -0.724998   5 H  s                35     -0.654590   7 H  s         
-    37     -0.628769   8 H  s                22     -0.619114   4 H  s         
-    39     -0.619122   9 H  s                45      0.607343  10 C  s         
-    20     -0.581707   3 H  s                52     -0.569134  12 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.587163D-01
-              MO Center=  4.3D-01, -2.3D-01,  9.4D-02, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.924345   8 H  s                35     -0.713432   7 H  s         
-    52      0.704000  12 H  s                 8     -0.697526   1 C  py        
-    32     -0.699744   6 C  py               22      0.676039   4 H  s         
-    24     -0.667100   5 H  s                39     -0.581513   9 H  s         
-    45     -0.512111  10 C  s                31     -0.485193   6 C  px        
-
- Vector   20  Occ=0.000000D+00  E= 1.694112D-01
-              MO Center= -4.1D-01,  7.0D-01,  1.2D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.150177  11 H  s                46      0.798397  10 C  px        
-    22      0.753975   4 H  s                52     -0.737483  12 H  s         
-     7      0.681307   1 C  px               35      0.444974   7 H  s         
-    24     -0.417148   5 H  s                31      0.417428   6 C  px        
-    16      0.363471   2 C  px               37     -0.355443   8 H  s         
-
- Vector   21  Occ=0.000000D+00  E= 1.801758D-01
-              MO Center= -1.8D-01,  4.0D-02, -2.1D-01, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.060936  10 C  s                20      0.843510   3 H  s         
-    52     -0.838585  12 H  s                 6     -0.763146   1 C  s         
-    22      0.709792   4 H  s                39      0.676614   9 H  s         
-    35     -0.650825   7 H  s                33      0.607024   6 C  pz        
-     9      0.596306   1 C  pz               50     -0.563556  11 H  s         
-
- Vector   22  Occ=0.000000D+00  E= 1.840655D-01
-              MO Center= -2.4D-02, -8.7D-01, -1.6D-01, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.681821   1 C  s                30     -1.641519   6 C  s         
-    39      1.079916   9 H  s                24     -0.900641   5 H  s         
-    20     -0.712750   3 H  s                37      0.691291   8 H  s         
-    22     -0.654134   4 H  s                35      0.516842   7 H  s         
-    33      0.383531   6 C  pz               16      0.316198   2 C  px        
-
- Vector   23  Occ=0.000000D+00  E= 2.035261D-01
-              MO Center= -2.2D-01,  1.3D-01,  8.3D-02, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.359656  10 C  s                50     -0.872509  11 H  s         
-     9     -0.840872   1 C  pz               20     -0.826283   3 H  s         
-    30     -0.794671   6 C  s                24      0.707605   5 H  s         
-    52     -0.682800  12 H  s                37      0.620038   8 H  s         
-    35      0.562626   7 H  s                33     -0.524484   6 C  pz        
-
- Vector   24  Occ=0.000000D+00  E= 2.084025D-01
-              MO Center=  1.3D-01, -9.7D-01, -1.6D-01, r^2= 4.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.020709   7 H  s                39     -1.005951   9 H  s         
-    20      0.999029   3 H  s                33     -0.962307   6 C  pz        
-     9      0.846888   1 C  pz               24     -0.642015   5 H  s         
-    30     -0.546417   6 C  s                37      0.513738   8 H  s         
-    22     -0.448145   4 H  s                15      0.327664   2 C  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.334218D-01
-              MO Center=  3.5D-02,  8.2D-02,  2.3D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.956880   4 H  s                37     -0.955672   8 H  s         
-    32      0.948613   6 C  py               50     -0.842554  11 H  s         
-    24     -0.778843   5 H  s                 8     -0.765596   1 C  py        
-    35      0.754342   7 H  s                46     -0.649603  10 C  px        
-    52      0.652280  12 H  s                15     -0.613138   2 C  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.576941D-01
-              MO Center= -1.2D-01, -3.3D-01,  1.3D-02, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.828719   2 C  s                 6     -1.146046   1 C  s         
-    31      1.096586   6 C  px               30     -1.027210   6 C  s         
-     7     -0.938238   1 C  px               45     -0.741296  10 C  s         
-    17     -0.683379   2 C  py                8     -0.666439   1 C  py        
-    37     -0.441322   8 H  s                47      0.398108  10 C  py        
-
- Vector   27  Occ=0.000000D+00  E= 3.444011D-01
-              MO Center=  1.5D-01,  2.3D-01,  1.1D-02, r^2= 4.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.288912   2 C  px               46     -1.454631  10 C  px        
-    52      1.180931  12 H  s                30     -1.173632   6 C  s         
-     6      1.037599   1 C  s                50     -1.041935  11 H  s         
-    31      0.998172   6 C  px               32     -0.946625   6 C  py        
-     8      0.940036   1 C  py                7      0.855838   1 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.189456D-01
-              MO Center=  4.7D-02,  1.2D+00,  3.2D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.078619   2 C  py               45     -2.943114  10 C  s         
-    47      2.765017  10 C  py               15      2.282964   2 C  s         
-     7      0.888737   1 C  px               31     -0.812079   6 C  px        
-    37      0.586413   8 H  s                 6      0.560422   1 C  s         
-    22      0.534836   4 H  s                32     -0.389513   6 C  py        
-
- Vector   29  Occ=0.000000D+00  E= 6.529528D-01
-              MO Center= -1.0D-01, -4.6D-01,  6.0D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.599393   6 C  px                8      0.585032   1 C  py        
-    27     -0.455399   6 C  px               43      0.384487  10 C  py        
-    21     -0.370365   4 H  s                 7     -0.368514   1 C  px        
-     3      0.359465   1 C  px                4     -0.352744   1 C  py        
-    36     -0.337039   8 H  s                23      0.287916   5 H  s         
-
-
- center of mass
- --------------
- x =  -0.01983710 y =   0.06119289 z =   0.10233701
-
- moments of inertia (a.u.)
- ------------------
-         199.062496031899          -8.392208003347          17.089738452943
-          -8.392208003347         211.689711661031           2.920241814365
-          17.089738452943           2.920241814365         383.818474088347
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.036162      0.333623      0.333623     -0.703408
-     1   0 1 0     -0.203619     -0.372658     -0.372658      0.541698
-     1   0 0 1     -0.130061     -1.386989     -1.386989      2.643917
-
-     2   2 0 0    -18.877070    -74.391817    -74.391817    129.906563
-     2   1 1 0      0.141594     -2.632365     -2.632365      5.406325
-     2   1 0 1     -0.090120      5.394660      5.394660    -10.879439
-     2   0 2 0    -19.386522    -69.369707    -69.369707    119.352892
-     2   0 1 1     -0.363857      0.930295      0.930295     -2.224447
-     2   0 0 2    -20.849023    -16.786774    -16.786774     12.724526
-
-
- Parallel integral file used      23 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.447134  -1.279171   0.303806    0.001010  -0.002545  -0.002050
-   2 C      -0.034079   0.272225   0.311003    0.000833  -0.000870   0.003050
-   3 H      -2.782190  -2.099066  -1.588906   -0.002435  -0.003297  -0.002593
-   4 H      -4.059707  -0.092115   0.784894    0.004238   0.000890  -0.001412
-   5 H      -2.323666  -2.885337   1.612812    0.000825  -0.003199  -0.001819
-   6 C       2.303719  -1.277011  -0.129059    0.000218   0.000712   0.002975
-   7 H       2.376620  -2.997238   1.022588    0.001105   0.000896   0.005016
-   8 H       4.059154  -0.216021   0.125372    0.001403  -0.001173   0.000280
-   9 H       2.021142  -1.657287  -2.139926   -0.015198   0.017357   0.004148
-  10 C       0.109763   2.768532   0.030401    0.002402  -0.001273  -0.003896
-  11 H      -1.546011   3.967891   0.046727    0.000527  -0.003183   0.000378
-  12 H       1.957637   3.613425  -0.316550    0.005072  -0.004316  -0.004078
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.11   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.12   |
-                 ----------------------------------------
- neb: finished bead                     3
- neb: final energy  -156.36293241231374     
- neb: running bead                     4
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    765.4
-   Time prior to 1st pass:    765.4
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214627
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.941D+05 #integrals = 8.812D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1144588
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3277425122 -2.77D+02  2.33D-04  8.30D-05   766.6
- d= 0,ls=0.0,diis     2   -156.3277568364 -1.43D-05  9.89D-05  1.25D-05   766.9
- d= 0,ls=0.0,diis     3   -156.3277571941 -3.58D-07  4.75D-05  1.01D-05   767.2
- d= 0,ls=0.0,diis     4   -156.3277584570 -1.26D-06  1.06D-05  5.05D-07   767.4
- d= 0,ls=0.0,diis     5   -156.3277585198 -6.28D-08  2.52D-06  1.48D-08   767.8
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3277585220 -2.22D-09  5.36D-07  5.52D-10   768.1
- d= 0,ls=0.0,diis     7   -156.3277585221 -7.64D-11  2.69D-07  5.72D-11   768.4
-
-
-         Total DFT energy =     -156.327758522075
-      One electron energy =     -446.911745872609
-           Coulomb energy =      194.710735612469
-    Exchange-Corr. energy =      -24.591019356670
- Nuclear repulsion energy =      120.464271094735
-
- Numeric. integr. density =       32.000023725860
-
-     Total iterative time =      3.1s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009438D+01
-              MO Center=  5.2D-02,  1.5D+00, -2.1D-02, r^2= 2.9D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985387  10 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.198392D-01
-              MO Center=  1.1D-01,  4.4D-02,  2.1D-02, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.364658   2 C  s                30      0.257533   6 C  s         
-     6      0.195534   1 C  s                10     -0.163256   2 C  s         
-    11      0.163169   2 C  s                45      0.163803  10 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.952341D-01
-              MO Center= -6.4D-01, -5.1D-01,  9.7D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.557138   1 C  s                30     -0.307232   6 C  s         
-     1     -0.182230   1 C  s                 2      0.172284   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.739659D-01
-              MO Center=  3.6D-01,  4.6D-01,  1.5D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.422575  10 C  s                30      0.400388   6 C  s         
-    13     -0.197093   2 C  py               41     -0.170674  10 C  s         
-    40      0.163992  10 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.170826D-01
-              MO Center=  1.9D-01,  2.9D-01,  6.6D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.478872   2 C  s                45     -0.283956  10 C  s         
-    30     -0.240714   6 C  s                43     -0.186960  10 C  py        
-     6     -0.183304   1 C  s                27     -0.163767   6 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.642122D-01
-              MO Center=  2.4D-01, -1.9D-01,  7.8D-03, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.179311  10 C  px               29      0.174340   6 C  pz        
-    28     -0.160206   6 C  py               34      0.156332   7 H  s         
-    12     -0.152266   2 C  px        
-
- Vector   10  Occ=2.000000D+00  E=-4.453687D-01
-              MO Center= -6.3D-03,  2.3D-01,  1.1D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.222265  10 C  py               13      0.218143   2 C  py        
-    27      0.188228   6 C  px                3     -0.184259   1 C  px        
-    45     -0.158354  10 C  s                17      0.155679   2 C  py        
-
- Vector   11  Occ=2.000000D+00  E=-4.332516D-01
-              MO Center= -2.0D-01,  8.8D-03,  1.4D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.206375  10 C  px               29      0.174635   6 C  pz        
-     5      0.171397   1 C  pz               23      0.152229   5 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.929282D-01
-              MO Center= -7.1D-01, -5.6D-01, -9.8D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.298784   1 C  pz                9      0.238506   1 C  pz        
-    19     -0.212135   3 H  s                20     -0.200389   3 H  s         
-    29     -0.161337   6 C  pz        
-
- Vector   13  Occ=2.000000D+00  E=-3.735403D-01
-              MO Center= -3.6D-01,  6.1D-02,  1.9D-01, r^2= 3.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.263813   1 C  py               42      0.223138  10 C  px        
-     8      0.207552   1 C  py               23     -0.184480   5 H  s         
-    24     -0.180433   5 H  s                51      0.168072  12 H  s         
-    52      0.163405  12 H  s                46      0.161830  10 C  px        
-
- Vector   14  Occ=2.000000D+00  E=-3.562932D-01
-              MO Center=  4.9D-01, -3.6D-01,  1.2D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.219170   6 C  py                3      0.209766   1 C  px        
-    13     -0.203990   2 C  py               37      0.199854   8 H  s         
-    36      0.189010   8 H  s                32      0.175607   6 C  py        
-    43      0.166469  10 C  py                7      0.158761   1 C  px        
-    27      0.156955   6 C  px               35     -0.153821   7 H  s         
-
- Vector   15  Occ=2.000000D+00  E=-3.239145D-01
-              MO Center=  1.8D-01,  6.6D-02,  3.1D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.273141   2 C  px               16      0.205665   2 C  px        
-    27     -0.192588   6 C  px                3     -0.178704   1 C  px        
-    28      0.177660   6 C  py               29      0.157442   6 C  pz        
-    50      0.154224  11 H  s                 7     -0.151367   1 C  px        
-
- Vector   16  Occ=2.000000D+00  E=-2.259987D-01
-              MO Center=  1.1D-01,  6.7D-01, -6.8D-04, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.375272  10 C  pz               44      0.343327  10 C  pz        
-    18      0.317315   2 C  pz               14      0.286550   2 C  pz        
-    33     -0.164606   6 C  pz               29     -0.163673   6 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.034979D-02
-              MO Center= -7.7D-02,  5.5D-01,  2.1D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.652670   2 C  pz               48     -0.596556  10 C  pz        
-    20      0.447483   3 H  s                14      0.374909   2 C  pz        
-    39      0.373969   9 H  s                44     -0.309600  10 C  pz        
-     6     -0.212026   1 C  s                 9      0.161775   1 C  pz        
-    37     -0.159058   8 H  s         
-
- Vector   18  Occ=0.000000D+00  E= 1.085840D-01
-              MO Center=  2.8D-01, -5.9D-01, -1.0D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.186784   6 C  s                 6      1.042457   1 C  s         
-    39     -0.837325   9 H  s                24     -0.709067   5 H  s         
-    35     -0.708010   7 H  s                20     -0.495760   3 H  s         
-    45      0.477249  10 C  s                52     -0.470341  12 H  s         
-    37     -0.446151   8 H  s                22     -0.435371   4 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.509305D-01
-              MO Center=  3.2D-01,  9.7D-02,  3.2D-02, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.933376   4 H  s                37      0.889161   8 H  s         
-    39     -0.726036   9 H  s                 6     -0.717949   1 C  s         
-    52      0.673403  12 H  s                45     -0.579963  10 C  s         
-    32     -0.532841   6 C  py               35     -0.498504   7 H  s         
-    31     -0.481803   6 C  px                8     -0.445291   1 C  py        
-
- Vector   20  Occ=0.000000D+00  E= 1.666082D-01
-              MO Center=  1.9D-01,  2.7D-01,  3.5D-02, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.039893  11 H  s                35      0.825971   7 H  s         
-    39     -0.657956   9 H  s                46      0.656003  10 C  px        
-    33     -0.637847   6 C  pz               37     -0.608841   8 H  s         
-    52     -0.528860  12 H  s                 7      0.489143   1 C  px        
-    32      0.473745   6 C  py               22      0.453995   4 H  s         
-
- Vector   21  Occ=0.000000D+00  E= 1.715574D-01
-              MO Center= -3.1D-01, -1.5D-01,  3.8D-03, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.953018   5 H  s                52      0.900960  12 H  s         
-    22     -0.801391   4 H  s                39     -0.747154   9 H  s         
-    30      0.674982   6 C  s                 7     -0.602117   1 C  px        
-    45     -0.589641  10 C  s                 8      0.500218   1 C  py        
-    20     -0.499926   3 H  s                 9     -0.485297   1 C  pz        
-
- Vector   22  Occ=0.000000D+00  E= 1.794208D-01
-              MO Center= -5.9D-01, -6.5D-01, -5.6D-02, r^2= 5.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.867245   1 C  s                20     -1.067787   3 H  s         
-    24     -1.005235   5 H  s                30     -0.999710   6 C  s         
-    45     -0.612255  10 C  s                35      0.509943   7 H  s         
-    37      0.507439   8 H  s                50      0.471645  11 H  s         
-    39      0.469162   9 H  s                22     -0.453922   4 H  s         
-
- Vector   23  Occ=0.000000D+00  E= 2.010581D-01
-              MO Center=  8.9D-01,  2.7D-01,  1.6D-01, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.416374   6 C  s                45     -1.295224  10 C  s         
-    37     -1.076331   8 H  s                50      0.908927  11 H  s         
-    35     -0.892363   7 H  s                52      0.733275  12 H  s         
-    33      0.684007   6 C  pz               15     -0.406663   2 C  s         
-    17      0.403821   2 C  py               39      0.397812   9 H  s         
-
- Vector   24  Occ=0.000000D+00  E= 2.092522D-01
-              MO Center= -1.0D+00, -5.3D-01, -1.9D-01, r^2= 4.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.307029   3 H  s                 9      1.154625   1 C  pz        
-    22     -0.935478   4 H  s                45     -0.705675  10 C  s         
-    24     -0.616871   5 H  s                39     -0.586464   9 H  s         
-    15      0.504211   2 C  s                35      0.457800   7 H  s         
-    33     -0.420310   6 C  pz               50      0.409494  11 H  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.347844D-01
-              MO Center= -6.7D-02,  3.2D-02,  2.3D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50     -0.974288  11 H  s                32      0.960795   6 C  py        
-    35      0.922659   7 H  s                24     -0.879688   5 H  s         
-    22      0.833213   4 H  s                 8     -0.737188   1 C  py        
-    37     -0.728022   8 H  s                46     -0.687686  10 C  px        
-    52      0.602574  12 H  s                30      0.574493   6 C  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.570890D-01
-              MO Center= -2.0D-01, -3.5D-01,  7.7D-02, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.771148   2 C  s                 6     -1.183496   1 C  s         
-    31      1.103519   6 C  px               30     -0.936546   6 C  s         
-     7     -0.922508   1 C  px                8     -0.727586   1 C  py        
-    17     -0.684884   2 C  py               45     -0.680404  10 C  s         
-    37     -0.511830   8 H  s                47      0.408759  10 C  py        
-
- Vector   27  Occ=0.000000D+00  E= 3.380433D-01
-              MO Center=  2.0D-01,  2.9D-01,  9.0D-06, r^2= 4.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.210359   2 C  px               46     -1.442022  10 C  px        
-    30     -1.234158   6 C  s                52      1.200787  12 H  s         
-    31      1.048379   6 C  px               50     -1.029790  11 H  s         
-     6      0.993637   1 C  s                 8      0.910927   1 C  py        
-    32     -0.891070   6 C  py                7      0.782800   1 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.054273D-01
-              MO Center=  4.8D-02,  1.1D+00,  1.0D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.992611   2 C  py               45     -2.936669  10 C  s         
-    47      2.655305  10 C  py               15      2.290488   2 C  s         
-     7      0.853565   1 C  px               31     -0.732907   6 C  px        
-     6      0.569082   1 C  s                37      0.548487   8 H  s         
-    48     -0.508534  10 C  pz               22      0.435766   4 H  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.501201D-01
-              MO Center= -5.7D-02, -5.7D-01,  4.4D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.697947   6 C  px                8      0.594160   1 C  py        
-    27     -0.446483   6 C  px                7     -0.420128   1 C  px        
-     3      0.414604   1 C  px               21     -0.350736   4 H  s         
-    43      0.345000  10 C  py               36     -0.336601   8 H  s         
-    15      0.325271   2 C  s                 4     -0.313936   1 C  py        
-
-
- center of mass
- --------------
- x =  -0.02726103 y =   0.08780314 z =   0.12117067
-
- moments of inertia (a.u.)
- ------------------
-         196.682018978564         -11.658557441280          13.769140050540
-         -11.658557441280         209.965520358276           7.951186879420
-          13.769140050540           7.951186879420         379.958470116679
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.076650      0.498634      0.498634     -1.073917
-     1   0 1 0     -0.207871     -0.917235     -0.917235      1.626598
-     1   0 0 1     -0.102584     -1.675110     -1.675110      3.247637
-
-     2   2 0 0    -18.980659    -73.695047    -73.695047    128.409435
-     2   1 1 0      0.323844     -3.809793     -3.809793      7.943430
-     2   1 0 1      0.158467      4.355859      4.355859     -8.553251
-     2   0 2 0    -19.701701    -68.636594    -68.636594    117.571487
-     2   0 1 1     -0.648329      2.400599      2.400599     -5.449526
-     2   0 0 2    -20.942060    -16.772455    -16.772455     12.602850
-
-
- Parallel integral file used      23 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.438485  -1.295199   0.302459    0.002080  -0.004525  -0.005078
-   2 C      -0.045863   0.295516   0.387022    0.006661  -0.008664  -0.012537
-   3 H      -2.882866  -1.954478  -1.634419   -0.004844  -0.004720  -0.003883
-   4 H      -4.001891  -0.137670   0.962934    0.007814   0.001875  -0.001523
-   5 H      -2.260260  -3.005315   1.466376    0.000991  -0.004088  -0.002074
-   6 C       2.310489  -1.224098  -0.059248    0.006305  -0.008122   0.007691
-   7 H       2.349280  -3.052954   0.960441    0.003551  -0.003729   0.021349
-   8 H       4.072975  -0.206023   0.306561    0.003443  -0.001916   0.001013
-   9 H       1.684958  -0.898866  -2.057936   -0.040754   0.047699   0.009023
-  10 C       0.098939   2.775287  -0.038925    0.004565  -0.002633  -0.015514
-  11 H      -1.548724   3.963241   0.045998    0.003444  -0.006580   0.005146
-  12 H       1.962132   3.609623  -0.350172    0.006744  -0.004599  -0.003612
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.11   |
-                 ----------------------------------------
- neb: finished bead                     4
- neb: final energy  -156.32775852207504     
- neb: running bead                     5
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    769.1
-   Time prior to 1st pass:    769.1
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214625
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.942D+05 #integrals = 8.816D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1144588
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2322444209 -2.76D+02  1.98D-04  3.39D-05   770.4
- d= 0,ls=0.0,diis     2   -156.2322519541 -7.53D-06  7.26D-05  1.48D-06   770.8
- d= 0,ls=0.0,diis     3   -156.2322513431  6.11D-07  4.31D-05  6.16D-06   771.7
- d= 0,ls=0.0,diis     4   -156.2322522583 -9.15D-07  6.95D-06  5.27D-08   772.1
- d= 0,ls=0.0,diis     5   -156.2322522645 -6.22D-09  2.40D-06  2.01D-08   772.8
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2322522671 -2.63D-09  8.41D-07  6.32D-10   773.2
- d= 0,ls=0.0,diis     7   -156.2322522672 -1.22D-10  4.16D-07  1.10D-10   773.4
-
-
-         Total DFT energy =     -156.232252267237
-      One electron energy =     -446.174486650708
-           Coulomb energy =      194.240170670959
-    Exchange-Corr. energy =      -24.526233107748
- Nuclear repulsion energy =      120.228296820259
-
- Numeric. integr. density =       31.999984986616
-
-     Total iterative time =      4.3s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009100D+01
-              MO Center=  5.2D-02,  1.5D+00, -1.1D-01, r^2= 2.9D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985554  10 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.425159D-01
-              MO Center=  1.3D-01,  5.1D-02, -4.0D-02, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.449464   2 C  s                30      0.188817   6 C  s         
-    10     -0.173346   2 C  s                 6      0.167717   1 C  s         
-    11      0.163654   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-7.030879D-01
-              MO Center= -8.1D-01, -4.7D-01,  1.1D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.574461   1 C  s                30     -0.203758   6 C  s         
-     1     -0.188638   1 C  s                 2      0.178827   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.663064D-01
-              MO Center=  4.3D-01,  4.2D-01,  5.2D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.413527  10 C  s                30      0.402810   6 C  s         
-    13     -0.201262   2 C  py               41     -0.162514  10 C  s         
-    40      0.158468  10 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.307803D-01
-              MO Center=  4.9D-01,  1.0D-01,  8.2D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.458980   2 C  s                30     -0.329627   6 C  s         
-    45     -0.299048  10 C  s                 6     -0.163733   1 C  s         
-    27     -0.159417   6 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.759485D-01
-              MO Center= -1.3D-01, -1.5D-01, -5.9D-04, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.177719   2 C  px               42      0.171298  10 C  px        
-    15     -0.168956   2 C  s                 3     -0.151238   1 C  px        
-    28      0.150775   6 C  py        
-
- Vector   10  Occ=2.000000D+00  E=-4.490320D-01
-              MO Center= -5.2D-02,  1.3D-01,  1.4D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.208081   2 C  py               43     -0.202090  10 C  py        
-    27      0.191922   6 C  px               45     -0.187672  10 C  s         
-     4      0.178677   1 C  py               17      0.169011   2 C  py        
-     3     -0.158110   1 C  px        
-
- Vector   11  Occ=2.000000D+00  E=-4.312480D-01
-              MO Center= -6.1D-01, -2.1D-01,  3.8D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.279257   1 C  pz                9      0.220245   1 C  pz        
-    42      0.155201  10 C  px               19     -0.154406   3 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.846299D-01
-              MO Center= -5.4D-01, -2.9D-04,  5.4D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.232990  10 C  py               13      0.221330   2 C  py        
-     4     -0.199180   1 C  py               21     -0.174692   4 H  s         
-    22     -0.170631   4 H  s                 8     -0.157527   1 C  py        
-
- Vector   13  Occ=2.000000D+00  E=-3.758869D-01
-              MO Center=  7.4D-02,  1.4D-01,  1.4D-01, r^2= 4.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.245737  10 C  px                4      0.189804   1 C  py        
-    46      0.179229  10 C  px               28     -0.175728   6 C  py        
-    51      0.154193  12 H  s                 8      0.151189   1 C  py        
-
- Vector   14  Occ=2.000000D+00  E=-3.592858D-01
-              MO Center=  2.0D-01, -1.5D-01,  1.2D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.217423   1 C  px                7      0.170433   1 C  px        
-    37      0.169724   8 H  s                28      0.162383   6 C  py        
-    13     -0.158785   2 C  py               12     -0.156905   2 C  px        
-    36      0.155012   8 H  s         
-
- Vector   15  Occ=2.000000D+00  E=-3.384542D-01
-              MO Center=  1.2D-01, -6.8D-02, -3.6D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.235099   2 C  px               39     -0.192072   9 H  s         
-    27     -0.178155   6 C  px               14      0.176488   2 C  pz        
-    16      0.175486   2 C  px               28      0.158455   6 C  py        
-    18      0.152996   2 C  pz        
-
- Vector   16  Occ=2.000000D+00  E=-1.766438D-01
-              MO Center=  5.2D-01,  4.2D-01, -1.5D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.427475  10 C  pz               33     -0.387726   6 C  pz        
-    44      0.340031  10 C  pz               29     -0.290388   6 C  pz        
-    18      0.196627   2 C  pz               30      0.174411   6 C  s         
-    39      0.174247   9 H  s         
-
- Vector   17  Occ=0.000000D+00  E= 2.045175D-02
-              MO Center=  3.1D-01,  3.2D-01, -1.0D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.553792   2 C  pz               48     -0.540825  10 C  pz        
-    30      0.498841   6 C  s                33     -0.400505   6 C  pz        
-    14      0.312369   2 C  pz               45      0.304515  10 C  s         
-    44     -0.299467  10 C  pz               20      0.246673   3 H  s         
-    29     -0.228358   6 C  pz               35     -0.221348   7 H  s         
-
- Vector   18  Occ=0.000000D+00  E= 3.676391D-02
-              MO Center=  3.7D-01, -2.1D-01, -7.0D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.218762   9 H  s                18      0.545212   2 C  pz        
-    30     -0.497794   6 C  s                20      0.469385   3 H  s         
-    33      0.343315   6 C  pz                6     -0.336950   1 C  s         
-    15     -0.313292   2 C  s                14      0.249673   2 C  pz        
-    38      0.222209   9 H  s                35      0.201025   7 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.283850D-01
-              MO Center= -3.2D-01, -1.3D-01,  2.7D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.369347   1 C  s                22     -0.850197   4 H  s         
-    24     -0.848925   5 H  s                52     -0.659254  12 H  s         
-    37     -0.652267   8 H  s                45      0.602670  10 C  s         
-    30      0.534680   6 C  s                47      0.502254  10 C  py        
-    50     -0.486710  11 H  s                35     -0.475652   7 H  s         
-
- Vector   20  Occ=0.000000D+00  E= 1.602176D-01
-              MO Center=  1.6D-01, -7.4D-01,  3.4D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.089975   7 H  s                32      0.821465   6 C  py        
-    37     -0.788801   8 H  s                24      0.784229   5 H  s         
-     8      0.778152   1 C  py               22     -0.712419   4 H  s         
-     6      0.544026   1 C  s                15     -0.393089   2 C  s         
-    33     -0.373758   6 C  pz               52     -0.310412  12 H  s         
-
- Vector   21  Occ=0.000000D+00  E= 1.643859D-01
-              MO Center= -6.8D-01,  2.5D-01,  2.6D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.913980   4 H  s                50      0.905541  11 H  s         
-    24     -0.841951   5 H  s                 7      0.805268   1 C  px        
-    52     -0.767058  12 H  s                46      0.714227  10 C  px        
-     8     -0.467320   1 C  py                6      0.457471   1 C  s         
-    16      0.366268   2 C  px               30     -0.362112   6 C  s         
-
- Vector   22  Occ=0.000000D+00  E= 1.764773D-01
-              MO Center= -2.8D-01, -2.5D-01, -1.5D-01, r^2= 6.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.663929   1 C  s                20     -1.148235   3 H  s         
-    30     -0.778216   6 C  s                52      0.767118  12 H  s         
-    37      0.722384   8 H  s                45     -0.711924  10 C  s         
-    24     -0.676862   5 H  s                22     -0.531366   4 H  s         
-    35      0.442009   7 H  s                31     -0.395381   6 C  px        
-
- Vector   23  Occ=0.000000D+00  E= 1.984011D-01
-              MO Center=  7.5D-01, -7.5D-02,  1.5D-01, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.713729   6 C  s                45     -1.030010  10 C  s         
-    37     -1.014032   8 H  s                35     -0.950515   7 H  s         
-    50      0.720052  11 H  s                52      0.670827  12 H  s         
-    15     -0.647892   2 C  s                20     -0.579445   3 H  s         
-     9     -0.499236   1 C  pz               33      0.388056   6 C  pz        
-
- Vector   24  Occ=0.000000D+00  E= 2.057790D-01
-              MO Center= -9.3D-01,  1.2D-01, -1.5D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.353378  10 C  s                20     -1.196996   3 H  s         
-     9     -1.090271   1 C  pz               50     -0.844601  11 H  s         
-    22      0.788130   4 H  s                24      0.649789   5 H  s         
-    52     -0.636653  12 H  s                15     -0.523451   2 C  s         
-    18      0.444932   2 C  pz               39      0.406502   9 H  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.399813D-01
-              MO Center= -3.1D-01,  7.7D-03,  1.7D-01, r^2= 4.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.465928   2 C  s                 7     -0.978012   1 C  px        
-     6     -0.944004   1 C  s                50      0.900463  11 H  s         
-    30     -0.800614   6 C  s                31      0.738190   6 C  px        
-    45     -0.740427  10 C  s                46      0.669589  10 C  px        
-    24      0.574306   5 H  s                17     -0.508900   2 C  py        
-
- Vector   26  Occ=0.000000D+00  E= 2.434014D-01
-              MO Center=  2.0D-01, -8.8D-02,  2.6D-01, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.273830   2 C  s                37     -0.997197   8 H  s         
-    35      0.989413   7 H  s                 8     -0.926536   1 C  py        
-    32      0.796791   6 C  py               22      0.788718   4 H  s         
-     6     -0.718683   1 C  s                52      0.691234  12 H  s         
-    50     -0.669399  11 H  s                31      0.598642   6 C  px        
-
- Vector   27  Occ=0.000000D+00  E= 3.433929D-01
-              MO Center=  3.2D-01,  1.8D-01,  6.7D-02, r^2= 4.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.297375   2 C  px               30     -1.342606   6 C  s         
-    46     -1.338712  10 C  px               32     -1.183846   6 C  py        
-    15      1.067830   2 C  s                31      1.038087   6 C  px        
-    52      1.028588  12 H  s                50     -0.996580  11 H  s         
-     6      0.935683   1 C  s                 7      0.846081   1 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 3.952306D-01
-              MO Center=  1.4D-01,  9.3D-01, -3.0D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.826510   2 C  py               45     -2.446243  10 C  s         
-    47      2.354653  10 C  py               15      1.588122   2 C  s         
-    31     -1.137443   6 C  px               37      0.733528   8 H  s         
-     7      0.707897   1 C  px               30      0.664028   6 C  s         
-    52     -0.480964  12 H  s                48     -0.468478  10 C  pz        
-
- Vector   29  Occ=0.000000D+00  E= 6.451764D-01
-              MO Center= -1.7D-01, -4.2D-01,  2.4D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8     -0.505083   1 C  py                7      0.488848   1 C  px        
-    31     -0.459800   6 C  px               47      0.435547  10 C  py        
-     3     -0.429558   1 C  px               43     -0.409738  10 C  py        
-    27      0.393775   6 C  px               21      0.367614   4 H  s         
-    32     -0.324694   6 C  py                4      0.294953   1 C  py        
-
-
- center of mass
- --------------
- x =  -0.00997708 y =   0.06652847 z =   0.10144156
-
- moments of inertia (a.u.)
- ------------------
-         196.511244927436         -10.640000215241           7.132618882943
-         -10.640000215241         212.561847140131          18.700382558428
-           7.132618882943          18.700382558428         382.014649399137
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.255756      0.301062      0.301062     -0.857879
-     1   0 1 0     -0.233613     -0.806149     -0.806149      1.378685
-     1   0 0 1     -0.042659     -1.430483     -1.430483      2.818308
-
-     2   2 0 0    -19.290906    -74.209963    -74.209963    129.129020
-     2   1 1 0      0.747534     -3.637330     -3.637330      8.022194
-     2   1 0 1      0.195591      2.331262      2.331262     -4.466934
-     2   0 2 0    -20.411251    -68.679259    -68.679259    116.947268
-     2   0 1 1     -0.684615      5.614242      5.614242    -11.913099
-     2   0 0 2    -21.112641    -16.902679    -16.902679     12.692716
-
-
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.438456  -1.302465   0.295862    0.001627  -0.003854  -0.003481
-   2 C       0.021343   0.215758   0.272761    0.012791  -0.020976  -0.007296
-   3 H      -2.988931  -1.921579  -1.614583   -0.003557  -0.002341  -0.002969
-   4 H      -3.937233  -0.099296   1.034251    0.004135   0.001004  -0.001469
-   5 H      -2.262979  -3.004614   1.463248   -0.000240  -0.002756  -0.001433
-   6 C       2.370129  -1.277835   0.120195    0.004235  -0.005717   0.024579
-   7 H       2.390658  -3.128255   1.089621    0.003885  -0.005061   0.021845
-   8 H       4.115623  -0.203742   0.298534    0.002375   0.000131  -0.001188
-   9 H       1.121176  -0.165441  -2.038623   -0.043152   0.056793  -0.010402
-  10 C       0.098261   2.757666  -0.210624    0.006836  -0.006777  -0.026427
-  11 H      -1.554239   3.897190   0.055957    0.006229  -0.006226   0.008364
-  12 H       1.950387   3.645678  -0.339264    0.004837  -0.004221  -0.000122
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.17   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.24   |
-                 ----------------------------------------
- neb: finished bead                     5
- neb: final energy  -156.23225226723713     
- neb: running bead                     6
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    775.8
-   Time prior to 1st pass:    775.8
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214532
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.942D+05 #integrals = 8.820D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     2  moved=     3  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1144062
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2300151419 -2.76D+02  1.97D-04  3.20D-05   777.5
- d= 0,ls=0.0,diis     2   -156.2300220647 -6.92D-06  8.40D-05  2.06D-06   777.8
- d= 0,ls=0.0,diis     3   -156.2300210830  9.82D-07  5.19D-05  9.17D-06   778.2
- d= 0,ls=0.0,diis     4   -156.2300224472 -1.36D-06  7.19D-06  6.06D-08   778.5
- d= 0,ls=0.0,diis     5   -156.2300224545 -7.34D-09  2.43D-06  1.98D-08   778.8
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2300224571 -2.64D-09  7.84D-07  5.63D-10   779.1
- d= 0,ls=0.0,diis     7   -156.2300224572 -1.08D-10  4.05D-07  1.03D-10   779.4
-
-
-         Total DFT energy =     -156.230022457249
-      One electron energy =     -446.128284033100
-           Coulomb energy =      194.214847790841
-    Exchange-Corr. energy =      -24.525773668411
- Nuclear repulsion energy =      120.209187453421
-
- Numeric. integr. density =       31.999977479090
-
-     Total iterative time =      3.6s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009131D+01
-              MO Center=  1.3D+00, -6.8D-01,  2.1D-01, r^2= 2.9D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985558   6 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.431085D-01
-              MO Center=  1.1D-01,  9.0D-02, -4.9D-02, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.452162   2 C  s                45      0.186094  10 C  s         
-    10     -0.173670   2 C  s                 6      0.167460   1 C  s         
-    11      0.163802   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-7.033422D-01
-              MO Center= -8.4D-01, -4.1D-01,  1.0D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.574561   1 C  s                45     -0.201219  10 C  s         
-     1     -0.188755   1 C  s                 2      0.178974   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.660641D-01
-              MO Center=  5.6D-01,  1.9D-01,  8.8D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.412884   6 C  s                45     -0.402260  10 C  s         
-    13     -0.175587   2 C  py               26      0.162189   6 C  s         
-    25     -0.158226   6 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.313088D-01
-              MO Center=  3.3D-01,  3.9D-01,  3.8D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.458014   2 C  s                45     -0.331180  10 C  s         
-    30     -0.300822   6 C  s                43     -0.184178  10 C  py        
-     6     -0.162647   1 C  s         
-
- Vector    9  Occ=2.000000D+00  E=-4.762069D-01
-              MO Center= -2.1D-01, -2.3D-02, -2.0D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.187689   1 C  px               15      0.170921   2 C  s         
-
- Vector   10  Occ=2.000000D+00  E=-4.491654D-01
-              MO Center=  5.4D-02, -5.8D-02,  1.6D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.221330   1 C  py               27      0.199387   6 C  px        
-    30      0.187465   6 C  s                42     -0.166141  10 C  px        
-     8      0.156906   1 C  py               12     -0.150132   2 C  px        
-
- Vector   11  Occ=2.000000D+00  E=-4.314739D-01
-              MO Center= -5.3D-01, -3.8D-01,  6.5D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.259018   1 C  pz                9      0.205305   1 C  pz        
-    28      0.179448   6 C  py               19     -0.155136   3 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.841646D-01
-              MO Center= -3.0D-01, -4.4D-01,  1.3D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.193919   1 C  pz               23      0.175714   5 H  s         
-    27      0.175543   6 C  px               24      0.171943   5 H  s         
-    28     -0.172232   6 C  py               12     -0.161764   2 C  px        
-     9      0.157703   1 C  pz               43     -0.158277  10 C  py        
-
- Vector   13  Occ=2.000000D+00  E=-3.760172D-01
-              MO Center=  1.4D-01,  6.8D-02,  1.5D-01, r^2= 4.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.227564  10 C  px               28     -0.207416   6 C  py        
-     4      0.192222   1 C  py               46      0.170720  10 C  px        
-    32     -0.154685   6 C  py                8      0.152350   1 C  py        
-    36     -0.151478   8 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.597223D-01
-              MO Center= -4.1D-02,  2.6D-01,  5.2D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.227655   2 C  px                3      0.222368   1 C  px        
-    42      0.203009  10 C  px                7      0.177332   1 C  px        
-    27      0.174005   6 C  px               52      0.164657  12 H  s         
-    46      0.160841  10 C  px               51      0.150569  12 H  s         
-
- Vector   15  Occ=2.000000D+00  E=-3.394895D-01
-              MO Center= -3.4D-03,  1.3D-01, -6.8D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.255614   2 C  py               43     -0.200284  10 C  py        
-    17      0.190991   2 C  py               39     -0.191844   9 H  s         
-    44      0.172565  10 C  pz        
-
- Vector   16  Occ=2.000000D+00  E=-1.747529D-01
-              MO Center=  6.4D-01,  2.3D-01, -1.2D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.420312   6 C  pz               48     -0.398452  10 C  pz        
-    29      0.327112   6 C  pz               44     -0.309361  10 C  pz        
-    18      0.211927   2 C  pz               45      0.173014  10 C  s         
-    39      0.169493   9 H  s                14      0.154158   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 1.874817D-02
-              MO Center=  4.5D-01,  1.6D-01, -1.2D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.529249  10 C  s                33     -0.523781   6 C  pz        
-    18      0.494502   2 C  pz               48     -0.431892  10 C  pz        
-    30      0.315047   6 C  s                29     -0.294337   6 C  pz        
-    39     -0.288882   9 H  s                14      0.285193   2 C  pz        
-    44     -0.245477  10 C  pz               50     -0.228648  11 H  s         
-
- Vector   18  Occ=0.000000D+00  E= 3.610955D-02
-              MO Center=  9.6D-02,  1.9D-01, -7.4D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.201989   9 H  s                18      0.605131   2 C  pz        
-    20      0.490249   3 H  s                45     -0.433840  10 C  s         
-     6     -0.331672   1 C  s                15     -0.326603   2 C  s         
-    48      0.288981  10 C  pz               14      0.278921   2 C  pz        
-    38      0.213583   9 H  s                 9      0.185367   1 C  pz        
-
- Vector   19  Occ=0.000000D+00  E= 1.281565D-01
-              MO Center= -3.3D-01, -1.3D-01,  2.8D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.370087   1 C  s                22     -0.850252   4 H  s         
-    24     -0.854164   5 H  s                37     -0.655331   8 H  s         
-    52     -0.647800  12 H  s                30      0.600055   6 C  s         
-    45      0.542478  10 C  s                47      0.533679  10 C  py        
-    35     -0.486498   7 H  s                50     -0.484096  11 H  s         
-
- Vector   20  Occ=0.000000D+00  E= 1.605401D-01
-              MO Center= -6.1D-01,  5.6D-01,  1.5D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.077164  11 H  s                46      0.854419  10 C  px        
-    22      0.800812   4 H  s                52     -0.789507  12 H  s         
-    24     -0.729762   5 H  s                 7      0.697387   1 C  px        
-     6      0.545742   1 C  s                 8     -0.465661   1 C  py        
-    15     -0.400541   2 C  s                37     -0.302108   8 H  s         
-
- Vector   21  Occ=0.000000D+00  E= 1.642264D-01
-              MO Center= -1.9D-01, -6.2D-01,  3.9D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.916193   7 H  s                 8      0.904129   1 C  py        
-    24      0.893018   5 H  s                22     -0.844590   4 H  s         
-    37     -0.756443   8 H  s                32      0.680612   6 C  py        
-     6      0.500894   1 C  s                45     -0.360625  10 C  s         
-    15     -0.356183   2 C  s                50      0.327542  11 H  s         
-
- Vector   22  Occ=0.000000D+00  E= 1.764647D-01
-              MO Center= -3.2D-01, -1.4D-01, -1.7D-01, r^2= 6.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.659881   1 C  s                20     -1.148722   3 H  s         
-    37      0.782829   8 H  s                45     -0.765312  10 C  s         
-    30     -0.719122   6 C  s                52      0.722011  12 H  s         
-    22     -0.657709   4 H  s                24     -0.546980   5 H  s         
-    31     -0.442465   6 C  px               50      0.433567  11 H  s         
-
- Vector   23  Occ=0.000000D+00  E= 1.988100D-01
-              MO Center=  3.3D-01,  7.3D-01,  4.1D-02, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.727032  10 C  s                30     -1.051327   6 C  s         
-    52     -1.019101  12 H  s                50     -0.960172  11 H  s         
-    35      0.726122   7 H  s                37      0.685350   8 H  s         
-    15     -0.623480   2 C  s                20     -0.553943   3 H  s         
-     9     -0.508589   1 C  pz               17     -0.410851   2 C  py        
-
- Vector   24  Occ=0.000000D+00  E= 2.055532D-01
-              MO Center= -4.0D-01, -8.7D-01, -3.1D-03, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.340250   6 C  s                20     -1.207735   3 H  s         
-     9     -1.109469   1 C  pz               35     -0.834515   7 H  s         
-    24      0.795730   5 H  s                22      0.647622   4 H  s         
-    37     -0.622212   8 H  s                15     -0.547659   2 C  s         
-    39      0.418922   9 H  s                18      0.409869   2 C  pz        
-
- Vector   25  Occ=0.000000D+00  E= 2.394847D-01
-              MO Center= -2.1D-01, -2.1D-01,  2.0D-01, r^2= 4.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.512786   2 C  s                 6     -0.972529   1 C  s         
-    35      0.871758   7 H  s                47      0.853953  10 C  py        
-     8     -0.798534   1 C  py               45     -0.801888  10 C  s         
-    30     -0.749064   6 C  s                 7     -0.650545   1 C  px        
-    31      0.606927   6 C  px               22      0.549455   4 H  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.439071D-01
-              MO Center=  2.0D-02,  3.1D-01,  2.0D-01, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.174063   2 C  s                46      1.027106  10 C  px        
-    50      1.014467  11 H  s                52     -1.006362  12 H  s         
-     7     -0.852033   1 C  px               24      0.780924   5 H  s         
-    37      0.710035   8 H  s                35     -0.703062   7 H  s         
-     6     -0.664156   1 C  s                32     -0.658114   6 C  py        
-
- Vector   27  Occ=0.000000D+00  E= 3.437678D-01
-              MO Center=  2.9D-01,  2.2D-01,  6.3D-02, r^2= 4.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.722787   2 C  py               16      1.523818   2 C  px        
-    47      1.474632  10 C  py               32     -1.426792   6 C  py        
-    45     -1.343447  10 C  s                 7      1.133262   1 C  px        
-    15      1.098691   2 C  s                37      1.016333   8 H  s         
-    35     -0.992074   7 H  s                 6      0.932198   1 C  s         
-
- Vector   28  Occ=0.000000D+00  E= 3.948870D-01
-              MO Center=  8.4D-01, -3.2D-01,  1.6D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.408964   6 C  s                16      2.246894   2 C  px        
-    31      2.189779   6 C  px               17     -1.747934   2 C  py        
-    15      1.532199   2 C  s                32     -0.982339   6 C  py        
-    47     -0.851020  10 C  py                8      0.825800   1 C  py        
-    46     -0.798913  10 C  px               52      0.742199  12 H  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.451533D-01
-              MO Center= -4.5D-01,  7.6D-02, -5.0D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.624148   1 C  py               46     -0.523525  10 C  px        
-     4     -0.483273   1 C  py               31      0.406639   6 C  px        
-    42      0.400034  10 C  px               27     -0.372268   6 C  px        
-    23      0.370326   5 H  s                 9     -0.345136   1 C  pz        
-    39      0.296309   9 H  s                49     -0.270475  11 H  s         
-
-
- center of mass
- --------------
- x =   0.02004690 y =   0.01495860 z =   0.10927857
-
- moments of inertia (a.u.)
- ------------------
-         196.696309466288         -11.844816266302          -1.536411519070
-         -11.844816266302         217.148240730757          33.473469580049
-          -1.536411519070          33.473469580049         377.798689447908
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.330436     -0.058554     -0.058554     -0.213329
-     1   0 1 0     -0.116167     -0.197476     -0.197476      0.278786
-     1   0 0 1     -0.065136     -1.528475     -1.528475      2.991813
-
-     2   2 0 0    -19.329002    -74.124461    -74.124461    128.919920
-     2   1 1 0      0.688830     -4.095530     -4.095530      8.879889
-     2   1 0 1     -0.410810     -0.407007     -0.407007      0.403204
-     2   0 2 0    -20.091771    -67.395317    -67.395317    114.698862
-     2   0 1 1      0.331920     10.308474     10.308474    -20.285027
-     2   0 0 2    -21.418614    -18.326896    -18.326896     15.235179
-
-
- Parallel integral file used      23 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.429846  -1.317151   0.297951   -0.001974   0.002361  -0.004199
-   2 C       0.139275   0.010059   0.296946   -0.010395   0.019541  -0.012214
-   3 H      -3.000978  -1.899943  -1.616875   -0.003253  -0.002358  -0.002778
-   4 H      -3.918646  -0.077218   1.029229   -0.002190   0.000646  -0.002000
-   5 H      -2.292495  -3.007626   1.465817    0.002926   0.002451  -0.001679
-   6 C       2.384713  -1.284786   0.400420    0.000977   0.003158  -0.027560
-   7 H       2.447556  -3.171320   1.138735   -0.002650   0.009449   0.006218
-   8 H       4.118099  -0.186269   0.243700   -0.001016   0.006117  -0.001695
-   9 H       0.700947   0.573359  -2.146659    0.025889  -0.063395   0.007673
-  10 C       0.130764   2.685552  -0.472691   -0.005475   0.011354   0.021012
-  11 H      -1.544117   3.817782   0.030907   -0.004099   0.009455   0.018725
-  12 H       1.926865   3.667972  -0.288794    0.001260   0.001221  -0.001504
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
- neb: finished bead                     6
- neb: final energy  -156.23002245724911     
- neb: running bead                     7
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    780.2
-   Time prior to 1st pass:    780.2
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 171742
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.940D+05 #integrals = 8.845D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =    915817
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3260373033 -2.77D+02  2.29D-04  7.94D-05   780.9
- d= 0,ls=0.0,diis     2   -156.3260509602 -1.37D-05  9.91D-05  1.28D-05   781.2
- d= 0,ls=0.0,diis     3   -156.3260513703 -4.10D-07  4.73D-05  1.00D-05   781.5
- d= 0,ls=0.0,diis     4   -156.3260526170 -1.25D-06  1.06D-05  5.15D-07   781.8
- d= 0,ls=0.0,diis     5   -156.3260526813 -6.43D-08  2.46D-06  1.33D-08   782.1
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3260526833 -2.01D-09  5.25D-07  5.23D-10   782.4
- d= 0,ls=0.0,diis     7   -156.3260526834 -7.25D-11  2.60D-07  5.46D-11   782.7
-
-
-         Total DFT energy =     -156.326052683409
-      One electron energy =     -446.851227907235
-           Coulomb energy =      194.677471815519
-    Exchange-Corr. energy =      -24.588746070996
- Nuclear repulsion energy =      120.436449479303
-
- Numeric. integr. density =       32.000024091210
-
-     Total iterative time =      2.5s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009435D+01
-              MO Center=  1.3D+00, -6.6D-01,  3.0D-01, r^2= 2.9D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985393   6 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.202341D-01
-              MO Center=  8.5D-02,  9.7D-02,  1.1D-02, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.366195   2 C  s                45      0.257545  10 C  s         
-     6      0.194422   1 C  s                10     -0.163359   2 C  s         
-    11      0.163026   2 C  s                30      0.162678   6 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.953693D-01
-              MO Center= -7.9D-01, -2.5D-01,  5.8D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.557804   1 C  s                45     -0.305879  10 C  s         
-     1     -0.182459   1 C  s                 2      0.172509   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.738359D-01
-              MO Center=  5.7D-01,  9.6D-02,  7.3D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.423087   6 C  s                45     -0.399103  10 C  s         
-    26      0.170933   6 C  s                25     -0.164238   6 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.173840D-01
-              MO Center=  3.3D-01,  7.0D-02,  1.0D-01, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.477817   2 C  s                30     -0.283713   6 C  s         
-    45     -0.243442  10 C  s                 6     -0.182230   1 C  s         
-    43     -0.178560  10 C  py               27     -0.170974   6 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.646612D-01
-              MO Center= -4.9D-02,  3.1D-01, -7.1D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.181959  10 C  py               49      0.155914  11 H  s         
-
- Vector   10  Occ=2.000000D+00  E=-4.455190D-01
-              MO Center=  1.7D-01, -7.2D-02,  1.6D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.202909   1 C  py               42     -0.193890  10 C  px        
-    12     -0.191597   2 C  px               27      0.176709   6 C  px        
-    30      0.159393   6 C  s         
-
- Vector   11  Occ=2.000000D+00  E=-4.327814D-01
-              MO Center= -1.1D-01, -1.6D-01,  4.6D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.207005   6 C  py               44      0.176416  10 C  pz        
-    21      0.153484   4 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.928841D-01
-              MO Center= -8.3D-01, -3.3D-01, -1.3D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.316709   1 C  pz                9      0.252340   1 C  pz        
-    19     -0.211566   3 H  s                20     -0.199895   3 H  s         
-
- Vector   13  Occ=2.000000D+00  E=-3.735938D-01
-              MO Center= -1.6D-01, -2.7D-01,  2.4D-01, r^2= 3.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4     -0.204673   1 C  py               27      0.197633   6 C  px        
-     3      0.189340   1 C  px               21     -0.182678   4 H  s         
-    22     -0.178439   4 H  s                36      0.167895   8 H  s         
-     8     -0.164333   1 C  py               37      0.163073   8 H  s         
-    42     -0.155668  10 C  px        
-
- Vector   14  Occ=2.000000D+00  E=-3.563711D-01
-              MO Center= -7.6D-02,  6.2D-01, -2.7D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.256326  10 C  px               12      0.242647   2 C  px        
-    46     -0.207432  10 C  px                3     -0.198926   1 C  px        
-    52     -0.198847  12 H  s                51     -0.187684  12 H  s         
-    27     -0.160176   6 C  px                7     -0.156259   1 C  px        
-    50      0.152278  11 H  s         
-
- Vector   15  Occ=2.000000D+00  E=-3.239100D-01
-              MO Center=  1.4D-01,  1.5D-01,  1.7D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.299736   2 C  py               17      0.218720   2 C  py        
-    44      0.217908  10 C  pz               43     -0.212090  10 C  py        
-    48      0.179402  10 C  pz               47     -0.160997  10 C  py        
-     4     -0.156970   1 C  py               35      0.153128   7 H  s         
-
- Vector   16  Occ=2.000000D+00  E=-2.251412D-01
-              MO Center=  6.1D-01, -2.1D-01,  1.3D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.367960   6 C  pz               29      0.334687   6 C  pz        
-    18      0.330696   2 C  pz               14      0.291733   2 C  pz        
-    44     -0.174866  10 C  pz               48     -0.174733  10 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.045743D-02
-              MO Center=  4.1D-01, -3.1D-01,  1.5D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.632160   2 C  pz               33     -0.585720   6 C  pz        
-    20      0.446804   3 H  s                39      0.372722   9 H  s         
-    14      0.367686   2 C  pz               29     -0.296871   6 C  pz        
-     6     -0.210782   1 C  s                 9      0.172692   1 C  pz        
-    32     -0.163599   6 C  py               52     -0.159409  12 H  s         
-
- Vector   18  Occ=0.000000D+00  E= 1.078084D-01
-              MO Center= -3.4D-01,  5.4D-01, -2.9D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.188743  10 C  s                 6      1.025717   1 C  s         
-    39     -0.859270   9 H  s                50     -0.705453  11 H  s         
-    22     -0.698927   4 H  s                20     -0.494433   3 H  s         
-    30      0.467679   6 C  s                37     -0.458974   8 H  s         
-    52     -0.434265  12 H  s                24     -0.421953   5 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.502302D-01
-              MO Center=  2.5D-01,  2.0D-01,  8.0D-03, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.945114   5 H  s                52      0.879727  12 H  s         
-     6     -0.752903   1 C  s                39     -0.743588   9 H  s         
-    37      0.670643   8 H  s                46     -0.616763  10 C  px        
-    30     -0.588057   6 C  s                48     -0.500966  10 C  pz        
-    31     -0.452260   6 C  px               50     -0.451516  11 H  s         
-
- Vector   20  Occ=0.000000D+00  E= 1.661606D-01
-              MO Center=  3.0D-01,  1.1D-01,  6.2D-02, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.018229   7 H  s                50      0.857693  11 H  s         
-    46      0.695446  10 C  px               39     -0.646316   9 H  s         
-    52     -0.633230  12 H  s                32      0.626238   6 C  py        
-    48     -0.542875  10 C  pz               37     -0.525634   8 H  s         
-     7      0.447581   1 C  px               24      0.413263   5 H  s         
-
- Vector   21  Occ=0.000000D+00  E= 1.713697D-01
-              MO Center= -3.2D-01, -1.8D-01,  3.9D-02, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.986564   4 H  s                37      0.889772   8 H  s         
-     8     -0.871336   1 C  py               24     -0.804596   5 H  s         
-    39     -0.730895   9 H  s                45      0.680684  10 C  s         
-    30     -0.553132   6 C  s                47     -0.512773  10 C  py        
-    20     -0.453888   3 H  s                32     -0.387716   6 C  py        
-
- Vector   22  Occ=0.000000D+00  E= 1.792655D-01
-              MO Center= -8.3D-01, -1.9D-01, -1.3D-01, r^2= 5.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.866174   1 C  s                20     -1.084386   3 H  s         
-    22     -0.979481   4 H  s                45     -0.958468  10 C  s         
-    30     -0.639040   6 C  s                50      0.513000  11 H  s         
-    52      0.501963  12 H  s                37      0.482078   8 H  s         
-    24     -0.472387   5 H  s                35      0.470484   7 H  s         
-
- Vector   23  Occ=0.000000D+00  E= 2.006804D-01
-              MO Center=  6.7D-01,  6.6D-01,  1.1D-01, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45     -1.428018  10 C  s                30      1.307240   6 C  s         
-    52      1.073422  12 H  s                35     -0.914327   7 H  s         
-    50      0.891365  11 H  s                37     -0.741916   8 H  s         
-    48     -0.611061  10 C  pz               17      0.468454   2 C  py        
-    15      0.393970   2 C  s                39     -0.372940   9 H  s         
-
- Vector   24  Occ=0.000000D+00  E= 2.091468D-01
-              MO Center= -9.6D-01, -6.1D-01, -1.7D-01, r^2= 4.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.307845   3 H  s                 9      1.201697   1 C  pz        
-    24     -0.941289   5 H  s                30     -0.696333   6 C  s         
-    22     -0.610245   4 H  s                39     -0.580984   9 H  s         
-    15      0.516938   2 C  s                50      0.461494  11 H  s         
-    35      0.405744   7 H  s                18     -0.395649   2 C  pz        
-
- Vector   25  Occ=0.000000D+00  E= 2.346432D-01
-              MO Center= -4.6D-02, -4.6D-03,  2.4D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.978168   7 H  s                50     -0.917752  11 H  s         
-    22      0.883393   4 H  s                24     -0.819741   5 H  s         
-    46     -0.819899  10 C  px                8     -0.775404   1 C  py        
-    52      0.716082  12 H  s                32      0.599666   6 C  py        
-    37     -0.595887   8 H  s                45     -0.585279  10 C  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.565139D-01
-              MO Center= -4.2D-01,  3.6D-02,  2.5D-02, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.756033   2 C  s                 6     -1.180146   1 C  s         
-     7     -1.086953   1 C  px               47      0.976652  10 C  py        
-    45     -0.921271  10 C  s                16     -0.683254   2 C  px        
-    30     -0.669363   6 C  s                52     -0.526402  12 H  s         
-    46      0.495758  10 C  px                8     -0.437040   1 C  py        
-
- Vector   27  Occ=0.000000D+00  E= 3.378955D-01
-              MO Center=  3.5D-01,  4.5D-02,  3.8D-02, r^2= 4.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.811587   2 C  py               47      1.310214  10 C  py        
-    32     -1.301181   6 C  py               45     -1.240376  10 C  s         
-    16      1.193120   2 C  px               37      1.199075   8 H  s         
-     7      1.166871   1 C  px               35     -1.028282   7 H  s         
-     6      0.990179   1 C  s                31     -0.572005   6 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.055190D-01
-              MO Center=  9.8D-01, -5.0D-01,  2.6D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.928110   6 C  s                16      2.696753   2 C  px        
-    31      2.365700   6 C  px               15      2.284911   2 C  s         
-    17     -1.327517   2 C  py               32     -1.307450   6 C  py        
-     8      0.866094   1 C  py               46     -0.740350  10 C  px        
-     6      0.563447   1 C  s                52      0.551188  12 H  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.496290D-01
-              MO Center= -5.3D-01,  2.6D-01, -8.2D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.615188   1 C  py               47     -0.558125  10 C  py        
-     4     -0.489809   1 C  py               46     -0.454537  10 C  px        
-    42      0.393834  10 C  px               23      0.351663   5 H  s         
-    27     -0.335014   6 C  px               51      0.335248  12 H  s         
-    15     -0.321392   2 C  s                 9     -0.314899   1 C  pz        
-
-
- center of mass
- --------------
- x =   0.02896313 y =  -0.00683460 z =   0.13575165
-
- moments of inertia (a.u.)
- ------------------
-         195.301742457926         -13.877472927313          -6.836792634359
-         -13.877472927313         222.446345296551          42.965949181760
-          -6.836792634359          42.965949181760         369.358180555537
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.205239     -0.055544     -0.055544     -0.094150
-     1   0 1 0      0.014113     -0.010819     -0.010819      0.035751
-     1   0 0 1     -0.132015     -1.819874     -1.819874      3.507732
-
-     2   2 0 0    -19.108361    -73.705443    -73.705443    128.302525
-     2   1 1 0      0.337987     -4.804867     -4.804867      9.947721
-     2   1 0 1     -0.310282     -1.936121     -1.936121      3.561959
-     2   0 2 0    -19.325995    -65.313066    -65.313066    111.300138
-     2   0 1 1      0.134152     13.226538     13.226538    -26.318925
-     2   0 0 2    -21.202905    -20.126263    -20.126263     19.049620
-
-
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.423597  -1.318832   0.305647   -0.002344   0.002812  -0.006265
-   2 C       0.160519  -0.063129   0.438448   -0.002536   0.008157  -0.016503
-   3 H      -2.971744  -1.799301  -1.656405   -0.006084  -0.002607  -0.003953
-   4 H      -3.918418  -0.074558   1.031227   -0.002688   0.002112  -0.003105
-   5 H      -2.349021  -3.058503   1.396094    0.005681   0.005223  -0.002023
-   6 C       2.379059  -1.254352   0.572495    0.002321   0.001727  -0.016618
-   7 H       2.507083  -3.201821   1.146687   -0.004089   0.006863   0.003444
-   8 H       4.099816  -0.165599   0.226928    0.000293   0.007025  -0.005317
-   9 H       0.380277   1.402936  -2.402007    0.017932  -0.057562   0.024261
-  10 C       0.172718   2.565897  -0.631998   -0.004823   0.012571   0.006405
-  11 H      -1.480411   3.718844  -0.066677   -0.003853   0.009419   0.019528
-  12 H       1.906078   3.636257  -0.275667    0.000190   0.004261   0.000147
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
- neb: finished bead                     7
- neb: final energy  -156.32605268340868     
- neb: running bead                     8
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    783.4
-   Time prior to 1st pass:    783.4
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 171594
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.926D+05 #integrals = 8.815D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =    762552
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3627278781 -2.76D+02  1.73D-04  6.63D-05   784.1
- d= 0,ls=0.0,diis     2   -156.3627419040 -1.40D-05  3.30D-05  8.01D-07   784.4
- d= 0,ls=0.0,diis     3   -156.3627419795 -7.55D-08  1.48D-05  8.98D-07   784.7
- d= 0,ls=0.0,diis     4   -156.3627420931 -1.14D-07  4.29D-06  4.84D-08   784.9
- d= 0,ls=0.0,diis     5   -156.3627420980 -4.96D-09  1.65D-06  1.13D-08   785.2
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3627420995 -1.51D-09  2.77D-07  1.12D-10   785.5
- d= 0,ls=0.0,diis     7   -156.3627420995 -1.88D-11  1.13D-07  1.13D-11   785.8
-
-
-         Total DFT energy =     -156.362742099550
-      One electron energy =     -445.838595777224
-           Coulomb energy =      194.192248548065
-    Exchange-Corr. energy =      -24.596872188198
- Nuclear repulsion energy =      119.880477317808
-
- Numeric. integr. density =       31.999984307517
-
-     Total iterative time =      2.4s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009932D+01
-              MO Center=  1.3D+00, -6.5D-01,  3.4D-01, r^2= 3.1D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985156   6 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.081372D-01
-              MO Center=  6.0D-02,  5.2D-02,  3.5D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.339257   2 C  s                45      0.252395  10 C  s         
-     6      0.222389   1 C  s                30      0.187268   6 C  s         
-    11      0.168692   2 C  s                10     -0.162002   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.912336D-01
-              MO Center= -7.4D-01, -1.1D-01,  4.3D-03, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.535974   1 C  s                45     -0.354554  10 C  s         
-     1     -0.175795   1 C  s                 2      0.166477   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.770157D-01
-              MO Center=  4.9D-01,  1.4D-01,  2.9D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.412276   6 C  s                45     -0.401662  10 C  s         
-    26      0.168864   6 C  s                25     -0.161229   6 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.170385D-01
-              MO Center=  3.7D-01, -1.5D-01,  1.2D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.476679   2 C  s                30     -0.285719   6 C  s         
-    45     -0.200773  10 C  s                 6     -0.185565   1 C  s         
-    27     -0.183759   6 C  px               43     -0.156271  10 C  py        
-
- Vector    9  Occ=2.000000D+00  E=-4.525409D-01
-              MO Center=  3.4D-01, -1.3D-01,  1.4D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.248572   6 C  py               34     -0.163060   7 H  s         
-     3     -0.161131   1 C  px               32      0.156108   6 C  py        
-
- Vector   10  Occ=2.000000D+00  E=-4.438408D-01
-              MO Center=  7.5D-02, -1.1D-02,  9.4D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.203618   1 C  py               27      0.197758   6 C  px        
-    12     -0.160707   2 C  px               42     -0.161418  10 C  px        
-    43     -0.154658  10 C  py               23     -0.153031   5 H  s         
-    51     -0.150907  12 H  s         
-
- Vector   11  Occ=2.000000D+00  E=-4.352085D-01
-              MO Center= -4.4D-01,  3.8D-01, -2.2D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.249009  10 C  pz               38     -0.178266   9 H  s         
-    48      0.177270  10 C  pz                5      0.169178   1 C  pz        
-    39     -0.159620   9 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.867656D-01
-              MO Center= -9.3D-01,  1.8D-02, -2.6D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.310128   1 C  pz                9      0.247724   1 C  pz        
-    19     -0.208546   3 H  s                20     -0.196310   3 H  s         
-    44     -0.193066  10 C  pz               48     -0.153545  10 C  pz        
-
- Vector   13  Occ=2.000000D+00  E=-3.719685D-01
-              MO Center= -3.2D-01, -3.8D-01,  2.4D-01, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.221249   1 C  py               27     -0.202649   6 C  px        
-     3     -0.188552   1 C  px                8      0.178551   1 C  py        
-    23     -0.173801   5 H  s                21      0.168357   4 H  s         
-    22      0.165205   4 H  s                24     -0.160585   5 H  s         
-    36     -0.154419   8 H  s                37     -0.152548   8 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.614202D-01
-              MO Center=  8.2D-02,  7.3D-01, -8.9D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.276375  10 C  px               12     -0.237831   2 C  px        
-    46      0.228036  10 C  px               51      0.184792  12 H  s         
-    52      0.184540  12 H  s                 3      0.174466   1 C  px        
-    27      0.163330   6 C  px               50     -0.159615  11 H  s         
-    49     -0.151469  11 H  s         
-
- Vector   15  Occ=2.000000D+00  E=-3.305836D-01
-              MO Center=  1.9D-01, -4.7D-02,  8.4D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.278759   2 C  py               43     -0.236520  10 C  py        
-    17      0.191886   2 C  py               47     -0.182456  10 C  py        
-     4     -0.171896   1 C  py               28     -0.167915   6 C  py        
-    35      0.163921   7 H  s                 3     -0.155916   1 C  px        
-    44      0.156617  10 C  pz        
-
- Vector   16  Occ=2.000000D+00  E=-2.379455D-01
-              MO Center=  5.6D-01, -2.7D-01,  1.9D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.366505   6 C  pz               29      0.338830   6 C  pz        
-    18      0.316163   2 C  pz               14      0.298889   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.281750D-02
-              MO Center=  4.4D-01, -2.7D-01,  1.7D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.606445   6 C  pz               18      0.583061   2 C  pz        
-    20      0.398515   3 H  s                14      0.358651   2 C  pz        
-    39      0.346901   9 H  s                29     -0.316967   6 C  pz        
-    17      0.177964   2 C  py               32     -0.168760   6 C  py        
-     6     -0.158847   1 C  s                 9      0.152036   1 C  pz        
-
- Vector   18  Occ=0.000000D+00  E= 1.171283D-01
-              MO Center= -3.3D-01,  2.6D-01, -9.7D-02, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.249600   1 C  s                45      1.172585  10 C  s         
-    22     -0.723743   4 H  s                50     -0.653880  11 H  s         
-    52     -0.627634  12 H  s                39     -0.621770   9 H  s         
-    24     -0.618448   5 H  s                30      0.604776   6 C  s         
-    20     -0.581965   3 H  s                37     -0.568020   8 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.584902D-01
-              MO Center=  1.4D-02,  5.1D-01, -2.8D-02, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.924796  12 H  s                46     -0.811696  10 C  px        
-    37      0.700111   8 H  s                50     -0.701458  11 H  s         
-    24      0.679219   5 H  s                22     -0.665553   4 H  s         
-    39     -0.589490   9 H  s                30     -0.511322   6 C  s         
-     7     -0.494208   1 C  px                8      0.467620   1 C  py        
-
- Vector   20  Occ=0.000000D+00  E= 1.689198D-01
-              MO Center=  3.5D-01, -6.3D-01,  3.1D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.148116   7 H  s                32      0.773222   6 C  py        
-    24      0.743240   5 H  s                37     -0.730156   8 H  s         
-     8      0.659916   1 C  py               50      0.458897  11 H  s         
-    22     -0.406343   4 H  s                52     -0.357151  12 H  s         
-     6      0.355043   1 C  s                46      0.327404  10 C  px        
-
- Vector   21  Occ=0.000000D+00  E= 1.798626D-01
-              MO Center= -2.5D-03, -1.8D-01, -1.8D-01, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.067993   6 C  s                37     -0.853413   8 H  s         
-    20      0.807754   3 H  s                 6     -0.702309   1 C  s         
-    39      0.703084   9 H  s                24      0.695096   5 H  s         
-    50     -0.630214  11 H  s                 8      0.561651   1 C  py        
-    35     -0.555409   7 H  s                22     -0.501695   4 H  s         
-
- Vector   22  Occ=0.000000D+00  E= 1.835708D-01
-              MO Center= -7.5D-01,  3.5D-01, -3.5D-01, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.708361   1 C  s                45     -1.610443  10 C  s         
-    39      1.056178   9 H  s                22     -0.884246   4 H  s         
-    20     -0.743261   3 H  s                24     -0.676636   5 H  s         
-    52      0.677764  12 H  s                50      0.526785  11 H  s         
-    48      0.398793  10 C  pz                7     -0.275425   1 C  px        
-
- Vector   23  Occ=0.000000D+00  E= 2.028774D-01
-              MO Center= -5.3D-02, -2.2D-01,  1.3D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.344610   6 C  s                35     -0.868175   7 H  s         
-    20     -0.837250   3 H  s                 9     -0.824915   1 C  pz        
-    45     -0.796041  10 C  s                22      0.718528   4 H  s         
-    37     -0.672035   8 H  s                52      0.611213  12 H  s         
-    50      0.564536  11 H  s                48     -0.491181  10 C  pz        
-
- Vector   24  Occ=0.000000D+00  E= 2.082110D-01
-              MO Center= -7.3D-01,  5.7D-01, -3.9D-01, r^2= 4.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.028790  11 H  s                20      0.992454   3 H  s         
-    39     -0.997207   9 H  s                48     -0.875258  10 C  pz        
-     9      0.852168   1 C  pz               22     -0.633026   4 H  s         
-    45     -0.561658  10 C  s                52      0.521122  12 H  s         
-    24     -0.456869   5 H  s                47     -0.432943  10 C  py        
-
- Vector   25  Occ=0.000000D+00  E= 2.327160D-01
-              MO Center=  4.6D-02,  5.1D-02,  2.3D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.952536   5 H  s                52     -0.942721  12 H  s         
-    35     -0.847206   7 H  s                46      0.847898  10 C  px        
-     8      0.796904   1 C  py               22     -0.779498   4 H  s         
-    50      0.750782  11 H  s                15     -0.646382   2 C  s         
-    37      0.640093   8 H  s                45      0.584876  10 C  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.567969D-01
-              MO Center= -3.5D-01,  8.4D-02, -5.5D-02, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.805356   2 C  s                 6     -1.126398   1 C  s         
-     7     -1.055930   1 C  px               45     -1.020799  10 C  s         
-    47      0.998595  10 C  py               30     -0.738579   6 C  s         
-    16     -0.637825   2 C  px               52     -0.458479  12 H  s         
-    46      0.452763  10 C  px                8     -0.447077   1 C  py        
-
- Vector   27  Occ=0.000000D+00  E= 3.436712D-01
-              MO Center=  2.8D-01,  3.3D-02,  3.8D-02, r^2= 4.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.855575   2 C  py               32     -1.301065   6 C  py        
-    47      1.266190  10 C  py               16      1.234967   2 C  px        
-     7      1.224349   1 C  px               37      1.180969   8 H  s         
-    45     -1.173309  10 C  s                35     -1.039813   7 H  s         
-     6      1.025204   1 C  s                31     -0.588548   6 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.187495D-01
-              MO Center=  1.0D+00, -5.1D-01,  2.9D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.933552   6 C  s                16      2.724630   2 C  px        
-    31      2.441712   6 C  px               15      2.282361   2 C  s         
-    17     -1.360001   2 C  py               32     -1.321714   6 C  py        
-     8      0.906873   1 C  py               46     -0.767361  10 C  px        
-    52      0.584195  12 H  s                 6      0.555441   1 C  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.526246D-01
-              MO Center= -4.5D-01,  1.6D-01, -3.9D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.580134   1 C  py               46     -0.492688  10 C  px        
-     4     -0.465983   1 C  py               47     -0.405514  10 C  py        
-    42      0.401702  10 C  px               27     -0.379925   6 C  px        
-    23      0.370485   5 H  s                51      0.335395  12 H  s         
-     7     -0.291589   1 C  px               31      0.292486   6 C  px        
-
-
- center of mass
- --------------
- x =   0.01656589 y =   0.00837881 z =   0.10293263
-
- moments of inertia (a.u.)
- ------------------
-         200.913198147122         -13.775881671712          -9.393542173538
-         -13.775881671712         225.389191130512          49.590689593748
-          -9.393542173538          49.590689593748         369.885942866455
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.173916      0.222673      0.222673     -0.619263
-     1   0 1 0      0.038834     -0.356505     -0.356505      0.751844
-     1   0 0 1     -0.166212     -1.268437     -1.268437      2.370662
-
-     2   2 0 0    -19.039098    -73.336350    -73.336350    127.633602
-     2   1 1 0      0.240562     -4.736793     -4.736793      9.714148
-     2   1 0 1     -0.180188     -2.656779     -2.656779      5.133370
-     2   0 2 0    -19.178759    -66.146751    -66.146751    113.114742
-     2   0 1 1     -0.261163     15.335871     15.335871    -30.932906
-     2   0 0 2    -20.890769    -21.305709    -21.305709     21.720649
-
-
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.416601  -1.330998   0.305942   -0.001830   0.001508  -0.002690
-   2 C       0.159923  -0.058561   0.355505   -0.000765   0.002387   0.002581
-   3 H      -3.044916  -1.637602  -1.664973   -0.004081  -0.001227  -0.003340
-   4 H      -3.872186  -0.146173   1.195159   -0.002476   0.001829  -0.002383
-   5 H      -2.327436  -3.164668   1.242191    0.002877   0.002315  -0.001529
-   6 C       2.372979  -1.225146   0.637637    0.000979   0.002032  -0.004514
-   7 H       2.511951  -3.201923   1.148360   -0.002293   0.001487  -0.000183
-   8 H       4.101332  -0.165932   0.254569    0.000180   0.005573  -0.005679
-   9 H      -0.060283   2.042041  -2.722175    0.005913  -0.021071   0.009079
-  10 C       0.144546   2.566329  -0.731063    0.000456   0.001361   0.003379
-  11 H      -1.417250   3.729245  -0.025244    0.000728   0.001391   0.005223
-  12 H       1.924444   3.587115  -0.465353    0.000311   0.002414   0.000057
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
- neb: finished bead                     8
- neb: final energy  -156.36274209954968     
- neb: running bead                     9
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    786.5
-   Time prior to 1st pass:    786.5
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214460
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.914D+05 #integrals = 8.792D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1143697
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3712115456 -2.76D+02  7.42D-05  1.34D-05   787.2
- d= 0,ls=0.0,diis     2   -156.3712147603 -3.21D-06  1.73D-05  2.85D-07   787.5
- d= 0,ls=0.0,diis     3   -156.3712147769 -1.65D-08  8.74D-06  3.16D-07   787.8
- d= 0,ls=0.0,diis     4   -156.3712148170 -4.01D-08  1.90D-06  1.12D-08   788.1
- d= 0,ls=0.0,diis     5   -156.3712148183 -1.30D-09  5.51D-07  1.76D-09   788.3
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3712148185 -2.32D-10  9.64D-08  1.93D-11   788.6
- d= 0,ls=0.0,diis     7   -156.3712148185 -3.01D-12  6.14D-08  2.68D-12   788.9
-
-
-         Total DFT energy =     -156.371214818507
-      One electron energy =     -444.920983447101
-           Coulomb energy =      193.727518871902
-    Exchange-Corr. energy =      -24.589623389308
- Nuclear repulsion energy =      119.411873146001
-
- Numeric. integr. density =       31.999982127822
-
-     Total iterative time =      2.4s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.010123D+01
-              MO Center=  1.3D+00, -6.5D-01,  3.4D-01, r^2= 3.2D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985101   6 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.041609D-01
-              MO Center=  4.9D-02,  1.8D-02,  2.2D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.333343   2 C  s                45      0.244210  10 C  s         
-     6      0.233592   1 C  s                30      0.197007   6 C  s         
-    11      0.171118   2 C  s                10     -0.162043   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.900622D-01
-              MO Center= -6.7D-01,  6.3D-02, -7.1D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.507879   1 C  s                45     -0.405807  10 C  s         
-     1     -0.166533   1 C  s                 2      0.157640   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.784117D-01
-              MO Center=  4.3D-01,  3.6D-02,  3.8D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.414022   6 C  s                45     -0.361663  10 C  s         
-     6     -0.210969   1 C  s                26      0.171154   6 C  s         
-    25     -0.162622   6 C  s                12      0.157163   2 C  px        
-
- Vector    8  Occ=2.000000D+00  E=-5.188374D-01
-              MO Center=  3.9D-01, -1.8D-01,  1.1D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468718   2 C  s                30     -0.284201   6 C  s         
-    45     -0.190851  10 C  s                 6     -0.185458   1 C  s         
-    27     -0.184089   6 C  px               43     -0.154293  10 C  py        
-
- Vector    9  Occ=2.000000D+00  E=-4.520562D-01
-              MO Center=  4.1D-01, -2.0D-01,  1.3D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.249811   6 C  py                3     -0.173418   1 C  px        
-    34     -0.160685   7 H  s                32      0.159747   6 C  py        
-    13      0.152359   2 C  py        
-
- Vector   10  Occ=2.000000D+00  E=-4.432205D-01
-              MO Center=  7.8D-02, -6.4D-02,  7.4D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.217004   1 C  py               27      0.205096   6 C  px        
-    12     -0.176604   2 C  px               42     -0.170365  10 C  px        
-     8      0.156372   1 C  py               23     -0.155224   5 H  s         
-
- Vector   11  Occ=2.000000D+00  E=-4.314238D-01
-              MO Center= -6.1D-01,  4.2D-01, -2.4D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.243647  10 C  pz                5      0.217518   1 C  pz        
-    48      0.178608  10 C  pz                9      0.159586   1 C  pz        
-    38     -0.157883   9 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.845085D-01
-              MO Center= -8.9D-01,  3.1D-01, -2.8D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.283938   1 C  pz               44     -0.241074  10 C  pz        
-     9      0.227261   1 C  pz               48     -0.192561  10 C  pz        
-    19     -0.183029   3 H  s                20     -0.168987   3 H  s         
-    38      0.165123   9 H  s         
-
- Vector   13  Occ=2.000000D+00  E=-3.702746D-01
-              MO Center= -2.9D-01, -3.4D-01,  1.7D-01, r^2= 3.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.230050   1 C  py               23     -0.192083   5 H  s         
-     8      0.185037   1 C  py               24     -0.180765   5 H  s         
-    42      0.173907  10 C  px               27     -0.172125   6 C  px        
-     3     -0.158568   1 C  px        
-
- Vector   14  Occ=2.000000D+00  E=-3.638093D-01
-              MO Center=  8.4D-02,  5.7D-01, -1.1D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.259502  10 C  px               12      0.240815   2 C  px        
-    46     -0.216505  10 C  px                3     -0.182489   1 C  px        
-    27     -0.182184   6 C  px               51     -0.162567  12 H  s         
-    52     -0.157885  12 H  s                16      0.151345   2 C  px        
-
- Vector   15  Occ=2.000000D+00  E=-3.334957D-01
-              MO Center=  2.1D-01, -9.3D-02,  7.4D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.259537   2 C  py               43     -0.242221  10 C  py        
-    47     -0.187757  10 C  py                3     -0.182685   1 C  px        
-    17      0.178125   2 C  py                4     -0.167149   1 C  py        
-    28     -0.162726   6 C  py               35      0.158180   7 H  s         
-
- Vector   16  Occ=2.000000D+00  E=-2.409699D-01
-              MO Center=  5.5D-01, -2.7D-01,  1.7D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.364829   6 C  pz               29      0.336769   6 C  pz        
-    18      0.303119   2 C  pz               14      0.294747   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.516057D-02
-              MO Center=  4.6D-01, -2.5D-01,  1.5D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.611686   6 C  pz               18      0.581066   2 C  pz        
-    14      0.356830   2 C  pz               20      0.331736   3 H  s         
-    29     -0.325105   6 C  pz               39      0.309289   9 H  s         
-    22     -0.205135   4 H  s                17      0.195814   2 C  py        
-    50     -0.187428  11 H  s                32     -0.184960   6 C  py        
-
- Vector   18  Occ=0.000000D+00  E= 1.185809D-01
-              MO Center= -2.9D-01,  2.0D-01, -8.6D-02, r^2= 6.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.255005   1 C  s                45      1.197883  10 C  s         
-    52     -0.676294  12 H  s                22     -0.668721   4 H  s         
-    24     -0.661623   5 H  s                30      0.651170   6 C  s         
-    50     -0.632827  11 H  s                20     -0.613135   3 H  s         
-    39     -0.603433   9 H  s                37     -0.558821   8 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.576947D-01
-              MO Center= -1.6D-01,  4.1D-01, -8.3D-02, r^2= 5.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    52     -0.869904  12 H  s                46      0.825536  10 C  px        
-    22      0.690880   4 H  s                24     -0.687888   5 H  s         
-    50      0.690795  11 H  s                39      0.622386   9 H  s         
-    37     -0.613540   8 H  s                20      0.536474   3 H  s         
-     8     -0.519051   1 C  py                7      0.496363   1 C  px        
-
- Vector   20  Occ=0.000000D+00  E= 1.671756D-01
-              MO Center=  4.2D-01, -5.5D-01,  2.6D-01, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.061733   7 H  s                37     -0.852588   8 H  s         
-    32      0.748991   6 C  py               24      0.676227   5 H  s         
-     8      0.639941   1 C  py                6      0.478245   1 C  s         
-    45     -0.458598  10 C  s                22     -0.424538   4 H  s         
-    50      0.393555  11 H  s                52     -0.387743  12 H  s         
-
- Vector   21  Occ=0.000000D+00  E= 1.834327D-01
-              MO Center= -7.7D-01,  2.1D-01, -2.4D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.735121   1 C  s                45     -1.560717  10 C  s         
-    24     -0.888229   5 H  s                20     -0.832460   3 H  s         
-    39      0.827751   9 H  s                50      0.727119  11 H  s         
-    22     -0.682684   4 H  s                52      0.672362  12 H  s         
-    47     -0.289043  10 C  py               37      0.252427   8 H  s         
-
- Vector   22  Occ=0.000000D+00  E= 1.877808D-01
-              MO Center=  2.9D-01, -2.1D-02, -1.8D-01, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.280907   6 C  s                39      0.836291   9 H  s         
-    37     -0.825212   8 H  s                45     -0.800875  10 C  s         
-    35     -0.772201   7 H  s                48      0.580917  10 C  pz        
-    52      0.581936  12 H  s                22     -0.572197   4 H  s         
-    20      0.563205   3 H  s                24      0.512463   5 H  s         
-
- Vector   23  Occ=0.000000D+00  E= 2.002587D-01
-              MO Center= -3.5D-01, -2.3D-01,  1.4D-01, r^2= 5.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.212258   6 C  s                 9     -0.919709   1 C  pz        
-    20     -0.899699   3 H  s                22      0.877318   4 H  s         
-    35     -0.767905   7 H  s                37     -0.601516   8 H  s         
-    45     -0.600562  10 C  s                50      0.569420  11 H  s         
-    48     -0.525362  10 C  pz               52      0.476192  12 H  s         
-
- Vector   24  Occ=0.000000D+00  E= 2.056106D-01
-              MO Center= -7.9D-01,  7.6D-01, -3.8D-01, r^2= 4.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50     -1.122087  11 H  s                39      1.058997   9 H  s         
-    48      0.961032  10 C  pz               20     -0.885528   3 H  s         
-    22      0.781803   4 H  s                 9     -0.754463   1 C  pz        
-    47      0.418500  10 C  py               45      0.323974  10 C  s         
-    30     -0.307786   6 C  s                52     -0.299244  12 H  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.344013D-01
-              MO Center=  1.6D-01,  4.3D-02,  1.1D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    52     -1.046375  12 H  s                24      1.007907   5 H  s         
-    46      0.868219  10 C  px               35     -0.761459   7 H  s         
-     8      0.750107   1 C  py               37      0.711610   8 H  s         
-    22     -0.626061   4 H  s                50      0.565959  11 H  s         
-    32     -0.508886   6 C  py               45      0.511058  10 C  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.514993D-01
-              MO Center= -3.4D-01,  1.1D-01, -7.6D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.823761   2 C  s                 6     -1.113261   1 C  s         
-    45     -1.030602  10 C  s                 7     -0.995195   1 C  px        
-    47      0.995076  10 C  py               30     -0.732059   6 C  s         
-    16     -0.631832   2 C  px                8     -0.515999   1 C  py        
-    46      0.343404  10 C  px               52     -0.310178  12 H  s         
-
- Vector   27  Occ=0.000000D+00  E= 3.446346D-01
-              MO Center=  2.3D-01, -2.1D-02,  3.8D-02, r^2= 4.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.905199   2 C  py               32     -1.280647   6 C  py        
-     7      1.269834   1 C  px               47      1.244321  10 C  py        
-    16      1.223666   2 C  px               37      1.145223   8 H  s         
-    45     -1.143359  10 C  s                 6      1.075246   1 C  s         
-    35     -1.075254   7 H  s                31     -0.655034   6 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.303414D-01
-              MO Center=  1.0D+00, -5.2D-01,  2.8D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.891308   6 C  s                16      2.686013   2 C  px        
-    31      2.479254   6 C  px               15      2.300075   2 C  s         
-    17     -1.382386   2 C  py               32     -1.313851   6 C  py        
-     8      0.916437   1 C  py               46     -0.792033  10 C  px        
-    52      0.627359  12 H  s                18      0.618881   2 C  pz        
-
- Vector   29  Occ=0.000000D+00  E= 6.506911D-01
-              MO Center= -4.6D-01,  2.1D-01, -9.0D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.614680   1 C  py               46     -0.571189  10 C  px        
-     4     -0.483604   1 C  py               42      0.441198  10 C  px        
-    23      0.372153   5 H  s                51      0.348609  12 H  s         
-    27     -0.340569   6 C  px               47     -0.334850  10 C  py        
-    43      0.271778  10 C  py               15     -0.260921   2 C  s         
-
-
- center of mass
- --------------
- x =   0.01716122 y =   0.01147601 z =   0.04480603
-
- moments of inertia (a.u.)
- ------------------
-         207.676659383198         -12.960579569401         -11.226193702666
-         -12.960579569401         225.232924519032          54.077498833125
-         -11.226193702666          54.077498833125         372.092605028907
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.172261      0.247317      0.247317     -0.666894
-     1   0 1 0      0.061320     -0.448825     -0.448825      0.958969
-     1   0 0 1     -0.114204     -0.439289     -0.439289      0.764374
-
-     2   2 0 0    -19.015382    -72.614562    -72.614562    126.213743
-     2   1 1 0      0.183310     -4.474752     -4.474752      9.132813
-     2   1 0 1     -0.018999     -3.249959     -3.249959      6.480919
-     2   0 2 0    -19.124053    -67.707330    -67.707330    116.290607
-     2   0 1 1     -0.459141     16.768995     16.768995    -33.997131
-     2   0 0 2    -20.777274    -21.952084    -21.952084     23.126894
-
-
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.386022  -1.361728   0.280093   -0.001247   0.000630  -0.000708
-   2 C       0.176181  -0.067602   0.196666   -0.000105   0.000867   0.003408
-   3 H      -3.168575  -1.522806  -1.644544   -0.001816  -0.000442  -0.001676
-   4 H      -3.751121  -0.254977   1.387166   -0.001698   0.001048  -0.000864
-   5 H      -2.237109  -3.261672   1.077154    0.000902   0.000428  -0.000841
-   6 C       2.371783  -1.221294   0.641922    0.000874   0.000884  -0.000553
-   7 H       2.474986  -3.188773   1.211786   -0.001068  -0.000262  -0.000837
-   8 H       4.137497  -0.204341   0.354599    0.000287   0.003181  -0.003151
-   9 H      -0.442693   2.420111  -2.816926    0.001248  -0.007502   0.001824
-  10 C       0.112575   2.596349  -0.826127    0.001066  -0.000558   0.002112
-  11 H      -1.284971   3.768508   0.156754    0.000697   0.000224   0.000789
-  12 H       1.957988   3.528565  -0.716938    0.000861   0.001502   0.000498
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
- neb: finished bead                     9
- neb: final energy  -156.37121481850662     
- neb: sum0,sum0_old=   6.2672879355121225E-002   7.8913590382603496E-002                    1 T  0.10000000000000002     
-
- neb: Path Energy #                    3
- ----------------------------
- neb:                     1  -156.37324321788495     
- neb:                     2  -156.37125568650652     
- neb:                     3  -156.36293241231374     
- neb:                     4  -156.32775852207504     
- neb:                     5  -156.23225226723713     
- neb:                     6  -156.23002245724911     
- neb:                     7  -156.32605268340868     
- neb:                     8  -156.36274209954968     
- neb:                     9  -156.37121481850662     
- neb:                    10  -156.37318706516635     
-
-
- XYZ FILE for bead_list:bead_list                                         
- ------------------------------------------
-                   12
- energy=  -156.37324321788495     
-C          -1.300280   -0.634751    0.116911
-C           0.005174    0.129343    0.001902
-H          -1.454897   -1.265552   -0.768832
-H          -2.152852    0.043728    0.214701
-H          -1.280033   -1.299489    0.991016
-C           1.245583   -0.732863   -0.136895
-H           1.348056   -1.399920    0.729643
-H           2.149766   -0.122068   -0.215375
-H           1.173544   -1.367715   -1.030273
-C           0.058497    1.462640    0.021371
-H          -0.837380    2.067801    0.121336
-H           0.999949    1.996997   -0.061952
-                   12
- energy=  -156.37125568650652     
-C          -1.297081   -0.658282    0.143481
-C          -0.006120    0.134780    0.083340
-H          -1.453379   -1.194247   -0.806604
-H          -2.153970   -0.002456    0.313152
-H          -1.257474   -1.421374    0.932711
-C           1.230125   -0.708674   -0.106705
-H           1.297456   -1.512761    0.635928
-H           2.148135   -0.113938   -0.067083
-H           1.137006   -1.157915   -1.103573
-C           0.059106    1.464232    0.018239
-H          -0.826597    2.088501    0.059495
-H           1.021730    1.950191   -0.124989
-                   12
- energy=  -156.36293241231374     
-C          -1.294967   -0.676908    0.160767
-C          -0.018034    0.144055    0.164576
-H          -1.472271   -1.110778   -0.840813
-H          -2.148304   -0.048745    0.415348
-H          -1.229630   -1.526854    0.853463
-C           1.219075   -0.675765   -0.068295
-H           1.257653   -1.586070    0.541130
-H           2.148011   -0.114313    0.066344
-H           1.069542   -0.876998   -1.132400
-C           0.058084    1.465043    0.016088
-H          -0.818113    2.099717    0.024727
-H           1.035937    1.912141   -0.167511
-                   12
- energy=  -156.32775852207504     
-C          -1.290390   -0.685389    0.160055
-C          -0.024270    0.156381    0.204803
-H          -1.525546   -1.034265   -0.864897
-H          -2.117708   -0.072852    0.509562
-H          -1.196078   -1.590343    0.775973
-C           1.222658   -0.647765   -0.031353
-H           1.243185   -1.615553    0.508243
-H           2.155325   -0.109023    0.162225
-H           0.891641   -0.475659   -1.089012
-C           0.052356    1.468618   -0.020598
-H          -0.819549    2.097256    0.024341
-H           1.038315    1.910130   -0.185303
-                   12
- energy=  -156.23225226723713     
-C          -1.290375   -0.689234    0.156564
-C           0.011294    0.114174    0.144339
-H          -1.581673   -1.016855   -0.854400
-H          -2.083493   -0.052545    0.547302
-H          -1.197517   -1.589973    0.774317
-C           1.254218   -0.676201    0.063604
-H           1.265081   -1.655401    0.576602
-H           2.177893   -0.107816    0.157978
-H           0.593301   -0.087547   -1.078793
-C           0.051998    1.459294   -0.111457
-H          -0.822467    2.062303    0.029611
-H           1.032100    1.929209   -0.179531
-                   12
- energy=  -156.23002245724911     
-C          -1.285819   -0.697006    0.157669
-C           0.073701    0.005323    0.157137
-H          -1.588048   -1.005406   -0.855613
-H          -2.073657   -0.040862    0.544644
-H          -1.213136   -1.591567    0.775677
-C           1.261935   -0.679879    0.211893
-H           1.295190   -1.678190    0.602592
-H           2.179203   -0.098569    0.128960
-H           0.370925    0.303409   -1.135963
-C           0.069197    1.421132   -0.250137
-H          -0.817111    2.020283    0.016355
-H           1.019653    1.941006   -0.152823
-                   12
- energy=  -156.32605268340868     
-C          -1.282512   -0.697896    0.161741
-C           0.084943   -0.033406    0.232016
-H          -1.572579   -0.952148   -0.876532
-H          -2.073536   -0.039455    0.545702
-H          -1.243048   -1.618490    0.738781
-C           1.258943   -0.663774    0.302951
-H           1.326691   -1.694330    0.606800
-H           2.169528   -0.087631    0.120085
-H           0.201234    0.742402   -1.271087
-C           0.091398    1.357813   -0.334439
-H          -0.783399    1.967927   -0.035284
-H           1.008652    1.924224   -0.145876
-                   12
- energy=  -156.36274209954968     
-C          -1.278810   -0.704334    0.161898
-C           0.084628   -0.030989    0.188125
-H          -1.611300   -0.866581   -0.881065
-H          -2.049072   -0.077352    0.632451
-H          -1.231626   -1.674669    0.657339
-C           1.255726   -0.648319    0.337423
-H           1.329267   -1.694384    0.607686
-H           2.170331   -0.087807    0.134712
-H          -0.031900    1.080601   -1.440512
-C           0.076491    1.358042   -0.386862
-H          -0.749976    1.973431   -0.013358
-H           1.018372    1.898219   -0.246254
-                   12
- energy=  -156.37121481850662     
-C          -1.262628   -0.720595    0.148219
-C           0.093231   -0.035774    0.104071
-H          -1.676737   -0.805834   -0.870255
-H          -1.985007   -0.134928    0.734056
-H          -1.183827   -1.726002    0.570005
-C           1.255093   -0.646281    0.339690
-H           1.309706   -1.687425    0.641249
-H           2.189468   -0.108132    0.187646
-H          -0.234263    1.280667   -1.490652
-C           0.059572    1.373928   -0.437167
-H          -0.679977    1.994208    0.082951
-H           1.036122    1.867235   -0.379387
-                   12
- energy=  -156.37318706516635     
-C          -1.243162   -0.741046    0.129202
-C           0.103882   -0.041990    0.021709
-H          -1.744537   -0.764197   -0.850658
-H          -1.902981   -0.197267    0.822613
-H          -1.133470   -1.770882    0.487565
-C           1.252389   -0.644960    0.342810
-H           1.276601   -1.672745    0.698321
-H           2.209763   -0.132513    0.261731
-H          -0.401488    1.431839   -1.480581
-C           0.050010    1.392581   -0.477357
-H          -0.574854    2.007810    0.188115
-H           1.051000    1.838961   -0.526409
-
- neb: imax,Gmax=                   98  0.11678584088871098     
-      
-     NEB Method
-     algorithm      =         0
-     maxiter        =        10
-     nbeads         =        10
-     nhist          =        10
-     natoms         =        12
-     stepsize       = 0.100E+00
-     trust          = 0.100E+00
-     kbeads         = 0.100E+01
-     Gmax tolerance = 0.450E-03
-     Grms tolerance = 0.300E-03
-     Xmax tolerance = 0.180E-03
-     Xrms tolerance = 0.120E-03
-      
-
-     Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
-     ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb    3    -156.323537    -156.232252    -156.373243    -156.230022  1.16786  0.00695  0.00169  0.05026  11670.4
-                                                                    
-
- neb: iteration #                    4                    4
- neb: using fixed point
- neb: |<s|s>|,<g|s>=   6.0731575637622950E-002  0.13714796656146752     
- neb: running internal beads
- neb: running bead                     2
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    789.6
-   Time prior to 1st pass:    789.6
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214460
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.917D+05 #integrals = 8.763D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1143697
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3711634311 -2.76D+02  1.04D-04  2.74D-05   790.4
- d= 0,ls=0.0,diis     2   -156.3711690494 -5.62D-06  4.05D-05  2.44D-06   790.7
- d= 0,ls=0.0,diis     3   -156.3711691203 -7.09D-08  2.04D-05  2.12D-06   791.0
- d= 0,ls=0.0,diis     4   -156.3711693832 -2.63D-07  3.86D-06  5.59D-08   791.3
- d= 0,ls=0.0,diis     5   -156.3711693901 -6.88D-09  9.74D-07  4.52D-09   791.5
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3711693907 -6.02D-10  2.00D-07  8.75D-11   791.8
- d= 0,ls=0.0,diis     7   -156.3711693907 -1.14D-11  1.13D-07  8.69D-12   792.1
-
-
-         Total DFT energy =     -156.371169390737
-      One electron energy =     -445.239822645246
-           Coulomb energy =      193.890212614870
-    Exchange-Corr. energy =      -24.596310576997
- Nuclear repulsion energy =      119.574751216636
-
- Numeric. integr. density =       31.999982466326
-
-     Total iterative time =      2.5s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.010074D+01
-              MO Center=  5.9D-02,  1.5D+00,  1.8D-02, r^2= 3.2D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985096  10 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.049855D-01
-              MO Center=  2.4D-02,  5.0D-02,  2.3D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.332981   2 C  s                30      0.243925   6 C  s         
-     6      0.234406   1 C  s                45      0.195960  10 C  s         
-    11      0.171138   2 C  s                10     -0.162112   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.905105D-01
-              MO Center= -2.9D-01, -5.9D-01,  3.6D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.506432   1 C  s                30     -0.408106   6 C  s         
-     1     -0.166029   1 C  s                 2      0.157105   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.788002D-01
-              MO Center=  2.3D-01,  3.7D-01, -5.9D-03, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.414435  10 C  s                30     -0.359052   6 C  s         
-     6     -0.212555   1 C  s                13      0.196556   2 C  py        
-    41      0.171504  10 C  s                40     -0.162975  10 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.189581D-01
-              MO Center=  2.0D-02,  4.5D-01,  1.7D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468918   2 C  s                45     -0.283557  10 C  s         
-    43     -0.209138  10 C  py               30     -0.190642   6 C  s         
-     6     -0.186789   1 C  s         
-
- Vector    9  Occ=2.000000D+00  E=-4.524980D-01
-              MO Center=  1.8D-02,  4.8D-01,  3.3D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.271569  10 C  px               12      0.205424   2 C  px        
-    28      0.183681   6 C  py               46      0.175549  10 C  px        
-    49     -0.159803  11 H  s                 4     -0.155619   1 C  py        
-
- Vector   10  Occ=2.000000D+00  E=-4.437186D-01
-              MO Center= -3.9D-02,  1.3D-01,  5.2D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.227067   2 C  py               43     -0.210670  10 C  py        
-    27      0.206674   6 C  px                3     -0.184018   1 C  px        
-    21      0.155705   4 H  s                17      0.152491   2 C  py        
-
- Vector   11  Occ=2.000000D+00  E=-4.319731D-01
-              MO Center=  5.0D-02, -7.6D-01, -5.3D-02, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.259986   6 C  pz                5      0.236627   1 C  pz        
-    33      0.190408   6 C  pz                9      0.173332   1 C  pz        
-    14      0.158243   2 C  pz               38     -0.157704   9 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.847042D-01
-              MO Center= -1.8D-01, -9.4D-01, -8.7D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.292345   1 C  pz               29     -0.262605   6 C  pz        
-     9      0.234042   1 C  pz               33     -0.210544   6 C  pz        
-    19     -0.183843   3 H  s                20     -0.169413   3 H  s         
-    38      0.165381   9 H  s         
-
- Vector   13  Occ=2.000000D+00  E=-3.703603D-01
-              MO Center= -4.6D-01, -1.6D-02,  1.2D-01, r^2= 3.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.264008   1 C  py                8      0.208685   1 C  py        
-    42      0.197642  10 C  px               21      0.190747   4 H  s         
-    22      0.179013   4 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.641524D-01
-              MO Center=  5.2D-01, -2.2D-01,  2.2D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28     -0.274539   6 C  py               13      0.261408   2 C  py        
-    43     -0.236652  10 C  py               32     -0.221805   6 C  py        
-    17      0.164655   2 C  py               36     -0.161304   8 H  s         
-    37     -0.156098   8 H  s                 4     -0.154356   1 C  py        
-
- Vector   15  Occ=2.000000D+00  E=-3.335941D-01
-              MO Center=  7.9D-03,  2.5D-01,  2.8D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.294528   2 C  px                3     -0.240390   1 C  px        
-    27     -0.232113   6 C  px               16      0.203347   2 C  px        
-     7     -0.193789   1 C  px               31     -0.183619   6 C  px        
-    42     -0.179755  10 C  px               50      0.157193  11 H  s         
-    46     -0.153005  10 C  px        
-
- Vector   16  Occ=2.000000D+00  E=-2.409367D-01
-              MO Center=  2.5D-02,  6.4D-01,  3.2D-02, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.375861  10 C  pz               44      0.347993  10 C  pz        
-    18      0.313105   2 C  pz               14      0.309029   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.541906D-02
-              MO Center=  1.4D-03,  5.6D-01,  3.1D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.635027  10 C  pz               18      0.615594   2 C  pz        
-    14      0.373506   2 C  pz               44     -0.339249  10 C  pz        
-    20      0.334652   3 H  s                39      0.310880   9 H  s         
-    24     -0.204179   5 H  s                35     -0.188501   7 H  s         
-
- Vector   18  Occ=0.000000D+00  E= 1.187861D-01
-              MO Center=  1.5D-02, -3.5D-01,  6.3D-03, r^2= 6.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.255408   1 C  s                30      1.198967   6 C  s         
-    37     -0.676079   8 H  s                24     -0.671047   5 H  s         
-    22     -0.660643   4 H  s                45      0.650959  10 C  s         
-    35     -0.634396   7 H  s                20     -0.613846   3 H  s         
-    39     -0.603872   9 H  s                52     -0.558850  12 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.579967D-01
-              MO Center=  2.6D-01, -3.4D-01,  4.4D-02, r^2= 5.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.869901   8 H  s                 8     -0.726005   1 C  py        
-    32     -0.722390   6 C  py               35     -0.699879   7 H  s         
-    22      0.689384   4 H  s                24     -0.690675   5 H  s         
-    39     -0.616608   9 H  s                52      0.617422  12 H  s         
-    20     -0.537565   3 H  s                45     -0.456459  10 C  s         
-
- Vector   20  Occ=0.000000D+00  E= 1.677916D-01
-              MO Center= -2.9D-01,  7.1D-01,  7.6D-02, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.068742  11 H  s                52     -0.855996  12 H  s         
-    46      0.825365  10 C  px               22      0.685183   4 H  s         
-     7      0.638107   1 C  px               31      0.480017   6 C  px        
-     6      0.460611   1 C  s                30     -0.448843   6 C  s         
-    24     -0.428490   5 H  s                37     -0.396095   8 H  s         
-
- Vector   21  Occ=0.000000D+00  E= 1.840297D-01
-              MO Center= -2.4D-01, -7.9D-01, -7.5D-02, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.754147   1 C  s                30     -1.548035   6 C  s         
-    22     -0.899379   4 H  s                20     -0.859437   3 H  s         
-    39      0.797426   9 H  s                35      0.753826   7 H  s         
-    24     -0.663518   5 H  s                37      0.652910   8 H  s         
-     7     -0.326438   1 C  px               16      0.297064   2 C  px        
-
- Vector   22  Occ=0.000000D+00  E= 1.881603D-01
-              MO Center=  1.6D-01,  1.6D-01, -2.2D-01, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.247189  10 C  s                39      0.874527   9 H  s         
-    30     -0.846010   6 C  s                52     -0.795460  12 H  s         
-    50     -0.764673  11 H  s                33      0.675015   6 C  pz        
-    24     -0.624063   5 H  s                37      0.594813   8 H  s         
-     9      0.573669   1 C  pz               20      0.560436   3 H  s         
-
- Vector   23  Occ=0.000000D+00  E= 2.010389D-01
-              MO Center= -3.9D-01, -7.6D-02,  1.2D-01, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.253746  10 C  s                 9     -0.924712   1 C  pz        
-    20     -0.886686   3 H  s                24      0.859183   5 H  s         
-    50     -0.782905  11 H  s                52     -0.630988  12 H  s         
-    30     -0.610332   6 C  s                35      0.555989   7 H  s         
-    33     -0.534962   6 C  pz               37      0.490866   8 H  s         
-
- Vector   24  Occ=0.000000D+00  E= 2.062025D-01
-              MO Center=  2.7D-01, -1.1D+00, -9.1D-02, r^2= 4.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35     -1.117370   7 H  s                39      1.073597   9 H  s         
-    33      1.046372   6 C  pz               20     -0.887744   3 H  s         
-     9     -0.789896   1 C  pz               24      0.781811   5 H  s         
-    30      0.316896   6 C  s                37     -0.302055   8 H  s         
-    45     -0.295599  10 C  s                29      0.269255   6 C  pz        
-
- Vector   25  Occ=0.000000D+00  E= 2.351779D-01
-              MO Center=  1.0D-01,  1.5D-01,  1.0D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37     -1.055319   8 H  s                22      1.007359   4 H  s         
-    32      0.927888   6 C  py                8     -0.800040   1 C  py        
-    50     -0.758809  11 H  s                52      0.723007  12 H  s         
-    24     -0.630323   5 H  s                46     -0.633138  10 C  px        
-    35      0.577433   7 H  s                30      0.502533   6 C  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.528212D-01
-              MO Center= -8.5D-02, -3.4D-01,  2.4D-03, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.846250   2 C  s                 6     -1.134848   1 C  s         
-    31      1.049325   6 C  px               30     -1.042050   6 C  s         
-     7     -0.976002   1 C  px               45     -0.727630  10 C  s         
-    17     -0.701296   2 C  py                8     -0.563439   1 C  py        
-    47      0.376442  10 C  py               52      0.297529  12 H  s         
-
- Vector   27  Occ=0.000000D+00  E= 3.454155D-01
-              MO Center=  8.1D-02,  2.2D-01,  7.0D-03, r^2= 4.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.329093   2 C  px               46     -1.472870  10 C  px        
-    30     -1.146456   6 C  s                52      1.145896  12 H  s         
-     6      1.090251   1 C  s                50     -1.076405  11 H  s         
-    32     -0.983551   6 C  py               31      0.951370   6 C  px        
-     8      0.943292   1 C  py                7      0.925120   1 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.305302D-01
-              MO Center=  4.7D-02,  1.2D+00,  2.3D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.091868   2 C  py               45     -2.903678  10 C  s         
-    47      2.844091  10 C  py               15      2.303153   2 C  s         
-     7      0.880351   1 C  px               31     -0.861949   6 C  px        
-    37      0.628078   8 H  s                22      0.603063   4 H  s         
-     6      0.501661   1 C  s                50     -0.414900  11 H  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.510493D-01
-              MO Center= -6.1D-02, -5.0D-01,  2.7D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.581490   6 C  px                8      0.511447   1 C  py        
-    27     -0.464821   6 C  px                7     -0.450674   1 C  px        
-     3      0.397202   1 C  px               21     -0.372275   4 H  s         
-    43      0.363296  10 C  py               36     -0.349803   8 H  s         
-     4     -0.328568   1 C  py               32      0.313973   6 C  py        
-
-
- center of mass
- --------------
- x =  -0.00895947 y =   0.04792479 z =   0.05141974
-
- moments of inertia (a.u.)
- ------------------
-         200.728060862422          -3.950499915860          18.663111151286
-          -3.950499915860         213.874850120384          -0.061062538375
-          18.663111151286          -0.061062538375         388.057035143752
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.023312      0.155766      0.155766     -0.334844
-     1   0 1 0     -0.201928     -0.135732     -0.135732      0.069535
-     1   0 0 1     -0.075320     -0.682927     -0.682927      1.290534
-
-     2   2 0 0    -18.865168    -75.214233    -75.214233    131.563298
-     2   1 1 0      0.054805     -1.201163     -1.201163      2.457131
-     2   1 0 1     -0.163263      5.851873      5.851873    -11.867009
-     2   0 2 0    -19.197581    -69.995982    -69.995982    120.794383
-     2   0 1 1     -0.159834      0.016835      0.016835     -0.193504
-     2   0 0 2    -20.861566    -16.673451    -16.673451     12.485337
-
-
- Parallel integral file used      23 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.451304  -1.244225   0.271859    0.000408  -0.001287  -0.000424
-   2 C      -0.012149   0.255078   0.159783   -0.000040   0.000391   0.003241
-   3 H      -2.747725  -2.251934  -1.525241   -0.000636  -0.001239  -0.000857
-   4 H      -4.070650  -0.006954   0.597051    0.001706   0.000214  -0.000867
-   5 H      -2.374952  -2.689548   1.758563    0.000312  -0.001656  -0.000952
-   6 C       2.324564  -1.338309  -0.200402   -0.000572   0.001254   0.001299
-   7 H       2.450063  -2.861090   1.196931    0.000503   0.000874   0.000273
-   8 H       4.059028  -0.215626  -0.121244    0.000639  -0.000207   0.000567
-   9 H       2.147134  -2.175180  -2.085516   -0.005715   0.005769   0.001181
-  10 C       0.111201   2.767014   0.034521    0.000962  -0.000155  -0.000447
-  11 H      -1.561677   3.947510   0.111983   -0.000076  -0.001350  -0.000797
-  12 H       1.930062   3.685011  -0.236564    0.002508  -0.002608  -0.002218
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
- neb: finished bead                     2
- neb: final energy  -156.37116939073667     
- neb: running bead                     3
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    792.8
-   Time prior to 1st pass:    792.8
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214460
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.929D+05 #integrals = 8.782D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1143697
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3625231001 -2.76D+02  1.45D-04  4.73D-05   793.4
- d= 0,ls=0.0,diis     2   -156.3625333452 -1.02D-05  2.98D-05  6.87D-07   793.7
- d= 0,ls=0.0,diis     3   -156.3625333898 -4.46D-08  1.40D-05  8.38D-07   793.9
- d= 0,ls=0.0,diis     4   -156.3625334955 -1.06D-07  3.62D-06  3.56D-08   794.2
- d= 0,ls=0.0,diis     5   -156.3625334991 -3.63D-09  1.38D-06  8.29D-09   794.5
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3625335002 -1.11D-09  2.14D-07  5.91D-11   794.8
- d= 0,ls=0.0,diis     7   -156.3625335002 -9.95D-12  7.37D-08  4.31D-12   795.1
-
-
-         Total DFT energy =     -156.362533500223
-      One electron energy =     -446.092251329043
-           Coulomb energy =      194.321562483937
-    Exchange-Corr. energy =      -24.601913592500
- Nuclear repulsion energy =      120.010068937383
-
- Numeric. integr. density =       31.999983679001
-
-     Total iterative time =      2.4s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009882D+01
-              MO Center=  5.8D-02,  1.5D+00,  1.6D-02, r^2= 3.1D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985163  10 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.088475D-01
-              MO Center=  5.6D-02,  4.6D-02,  4.0D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.339254   2 C  s                30      0.252007   6 C  s         
-     6      0.222919   1 C  s                45      0.186390  10 C  s         
-    11      0.168711   2 C  s                10     -0.162096   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.916054D-01
-              MO Center= -4.9D-01, -5.5D-01,  7.4D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.535068   1 C  s                30     -0.356420   6 C  s         
-     1     -0.175452   1 C  s                 2      0.166098   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.772753D-01
-              MO Center=  3.6D-01,  3.7D-01, -2.1D-03, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.412713  10 C  s                30      0.399906   6 C  s         
-    13     -0.194132   2 C  py               41     -0.169137  10 C  s         
-    40      0.161520  10 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.171377D-01
-              MO Center=  4.0D-02,  4.2D-01,  3.6D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.476903   2 C  s                45     -0.285194  10 C  s         
-    43     -0.203276  10 C  py               30     -0.200774   6 C  s         
-     6     -0.186767   1 C  s                27     -0.150460   6 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.528857D-01
-              MO Center=  3.4D-02,  3.9D-01,  6.3D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.258032  10 C  px               12      0.193412   2 C  px        
-    28      0.185340   6 C  py               46      0.166811  10 C  px        
-    49     -0.161834  11 H  s         
-
- Vector   10  Occ=2.000000D+00  E=-4.442226D-01
-              MO Center= -2.6D-03,  1.1D-01,  8.4D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.214744   2 C  py               27      0.209675   6 C  px        
-    43     -0.201677  10 C  py                3     -0.174605   1 C  px        
-    21      0.153534   4 H  s                36      0.150671   8 H  s         
-
- Vector   11  Occ=2.000000D+00  E=-4.356141D-01
-              MO Center=  1.0D-01, -5.9D-01, -6.9D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.260923   6 C  pz                5      0.203131   1 C  pz        
-    33      0.186496   6 C  pz               38     -0.178200   9 H  s         
-    39     -0.159420   9 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.870391D-01
-              MO Center= -4.5D-01, -8.2D-01, -1.2D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.306650   1 C  pz                9      0.245040   1 C  pz        
-    29     -0.222454   6 C  pz               19     -0.208591   3 H  s         
-    20     -0.196027   3 H  s                33     -0.178923   6 C  pz        
-
- Vector   13  Occ=2.000000D+00  E=-3.719519D-01
-              MO Center= -5.2D-01, -1.1D-02,  1.9D-01, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.278485   1 C  py                8      0.219526   1 C  py        
-    42      0.200926  10 C  px               21      0.172250   4 H  s         
-    23     -0.169961   5 H  s                24     -0.166595   5 H  s         
-    22      0.158826   4 H  s                51      0.154885  12 H  s         
-    52      0.152740  12 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.615562D-01
-              MO Center=  6.5D-01, -2.9D-01,  7.2D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.269141   6 C  py               13     -0.237550   2 C  py        
-    32      0.216709   6 C  py               43      0.210122  10 C  py        
-    36      0.184733   8 H  s                37      0.184172   8 H  s         
-    35     -0.159017   7 H  s                34     -0.150756   7 H  s         
-
- Vector   15  Occ=2.000000D+00  E=-3.307114D-01
-              MO Center=  3.6D-02,  2.1D-01,  4.8D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.292771   2 C  px                3     -0.227255   1 C  px        
-    27     -0.222037   6 C  px               16      0.205434   2 C  px        
-     7     -0.186877   1 C  px               31     -0.175088   6 C  px        
-    42     -0.169731  10 C  px               50      0.163133  11 H  s         
-
- Vector   16  Occ=2.000000D+00  E=-2.378393D-01
-              MO Center=  2.9D-02,  6.7D-01,  4.9D-02, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.371526  10 C  pz               44      0.345128  10 C  pz        
-    18      0.318193   2 C  pz               14      0.307912   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.305113D-02
-              MO Center= -3.1D-02,  5.6D-01,  4.8D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.620372  10 C  pz               18      0.616362   2 C  pz        
-    20      0.401312   3 H  s                14      0.371401   2 C  pz        
-    39      0.348928   9 H  s                44     -0.328408  10 C  pz        
-     6     -0.157951   1 C  s         
-
- Vector   18  Occ=0.000000D+00  E= 1.172718D-01
-              MO Center=  4.4D-02, -4.2D-01,  1.2D-02, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.248501   1 C  s                30      1.174362   6 C  s         
-    24     -0.726266   5 H  s                35     -0.655862   7 H  s         
-    37     -0.626645   8 H  s                39     -0.623717   9 H  s         
-    22     -0.616483   4 H  s                45      0.603808  10 C  s         
-    20     -0.581159   3 H  s                52     -0.567429  12 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.587187D-01
-              MO Center=  4.4D-01, -2.3D-01,  9.6D-02, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.927609   8 H  s                35     -0.713351   7 H  s         
-    32     -0.700053   6 C  py               52      0.702110  12 H  s         
-     8     -0.695484   1 C  py               22      0.682322   4 H  s         
-    24     -0.661556   5 H  s                39     -0.582295   9 H  s         
-    45     -0.510377  10 C  s                31     -0.485891   6 C  px        
-
- Vector   20  Occ=0.000000D+00  E= 1.694239D-01
-              MO Center= -4.0D-01,  6.9D-01,  1.2D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.151907  11 H  s                46      0.796579  10 C  px        
-    22      0.751949   4 H  s                52     -0.732659  12 H  s         
-     7      0.679801   1 C  px               35      0.453401   7 H  s         
-    31      0.416239   6 C  px               24     -0.411922   5 H  s         
-    16      0.362492   2 C  px               37     -0.356954   8 H  s         
-
- Vector   21  Occ=0.000000D+00  E= 1.799687D-01
-              MO Center= -1.7D-01,  3.9D-02, -2.2D-01, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.056303  10 C  s                52     -0.843011  12 H  s         
-    20      0.831823   3 H  s                 6     -0.732993   1 C  s         
-    22      0.700791   4 H  s                39      0.697515   9 H  s         
-    35     -0.641226   7 H  s                33      0.613722   6 C  pz        
-     9      0.596152   1 C  pz               50     -0.555363  11 H  s         
-
- Vector   22  Occ=0.000000D+00  E= 1.839970D-01
-              MO Center= -5.1D-02, -8.7D-01, -1.6D-01, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.700289   1 C  s                30     -1.625762   6 C  s         
-    39      1.066465   9 H  s                24     -0.902914   5 H  s         
-    20     -0.729816   3 H  s                37      0.682663   8 H  s         
-    22     -0.659020   4 H  s                35      0.521115   7 H  s         
-    33      0.375746   6 C  pz               16      0.315082   2 C  px        
-
- Vector   23  Occ=0.000000D+00  E= 2.035908D-01
-              MO Center= -1.6D-01,  1.5D-01,  8.6D-02, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.369333  10 C  s                50     -0.882576  11 H  s         
-    30     -0.818003   6 C  s                 9     -0.813547   1 C  pz        
-    20     -0.795807   3 H  s                52     -0.689347  12 H  s         
-    24      0.685500   5 H  s                37      0.638874   8 H  s         
-    35      0.592432   7 H  s                33     -0.548304   6 C  pz        
-
- Vector   24  Occ=0.000000D+00  E= 2.084110D-01
-              MO Center=  6.1D-02, -9.7D-01, -1.6D-01, r^2= 4.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.029211   3 H  s                35      0.995766   7 H  s         
-    39     -0.989731   9 H  s                33     -0.939761   6 C  pz        
-     9      0.874056   1 C  pz               24     -0.652424   5 H  s         
-    30     -0.535086   6 C  s                37      0.506300   8 H  s         
-    22     -0.477847   4 H  s                15      0.332749   2 C  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.334241D-01
-              MO Center=  3.1D-02,  7.9D-02,  2.3D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.954166   4 H  s                32      0.948894   6 C  py        
-    37     -0.949618   8 H  s                50     -0.845559  11 H  s         
-    24     -0.785119   5 H  s                 8     -0.766257   1 C  py        
-    35      0.763801   7 H  s                46     -0.651061  10 C  px        
-    52      0.651936  12 H  s                15     -0.608267   2 C  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.577580D-01
-              MO Center= -1.2D-01, -3.3D-01,  1.4D-02, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.829804   2 C  s                 6     -1.145481   1 C  s         
-    31      1.097744   6 C  px               30     -1.027957   6 C  s         
-     7     -0.939190   1 C  px               45     -0.741305  10 C  s         
-    17     -0.683393   2 C  py                8     -0.665689   1 C  py        
-    37     -0.442593   8 H  s                47      0.398710  10 C  py        
-
- Vector   27  Occ=0.000000D+00  E= 3.443998D-01
-              MO Center=  1.5D-01,  2.3D-01,  1.1D-02, r^2= 4.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.289197   2 C  px               46     -1.454592  10 C  px        
-    30     -1.176112   6 C  s                52      1.181086  12 H  s         
-     6      1.038490   1 C  s                50     -1.041906  11 H  s         
-    31      0.999152   6 C  px               32     -0.946347   6 C  py        
-     8      0.940559   1 C  py                7      0.855450   1 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.188047D-01
-              MO Center=  4.6D-02,  1.2D+00,  3.2D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.079185   2 C  py               45     -2.944544  10 C  s         
-    47      2.765402  10 C  py               15      2.285214   2 C  s         
-     7      0.888716   1 C  px               31     -0.811034   6 C  px        
-    37      0.585684   8 H  s                 6      0.560478   1 C  s         
-    22      0.533647   4 H  s                32     -0.389912   6 C  py        
-
- Vector   29  Occ=0.000000D+00  E= 6.528894D-01
-              MO Center= -1.0D-01, -4.6D-01,  6.1D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.600315   6 C  px                8      0.585247   1 C  py        
-    27     -0.455074   6 C  px               43      0.384282  10 C  py        
-     7     -0.368500   1 C  px               21     -0.370307   4 H  s         
-     3      0.359535   1 C  px                4     -0.352638   1 C  py        
-    36     -0.336679   8 H  s                23      0.288931   5 H  s         
-
-
- center of mass
- --------------
- x =  -0.02063559 y =   0.06261728 z =   0.10354424
-
- moments of inertia (a.u.)
- ------------------
-         198.974190542361          -8.437150395761          17.046640031297
-          -8.437150395761         211.649735743763           3.044758939119
-          17.046640031297           3.044758939119         383.691861128022
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.036381      0.347618      0.347618     -0.731617
-     1   0 1 0     -0.203877     -0.398327     -0.398327      0.592778
-     1   0 0 1     -0.130461     -1.404803     -1.404803      2.679145
-
-     2   2 0 0    -18.876828    -74.374963    -74.374963    129.873098
-     2   1 1 0      0.144903     -2.650686     -2.650686      5.446274
-     2   1 0 1     -0.086153      5.383962      5.383962    -10.854077
-     2   0 2 0    -19.392023    -69.343922    -69.343922    119.295821
-     2   0 1 1     -0.370739      0.964626      0.964626     -2.299992
-     2   0 0 2    -20.848971    -16.788392    -16.788392     12.727813
-
-
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.447362  -1.278507   0.305128    0.001041  -0.002582  -0.002106
-   2 C      -0.034808   0.273430   0.313427    0.001013  -0.001020   0.002503
-   3 H      -2.785009  -2.092475  -1.589206   -0.002416  -0.003218  -0.002472
-   4 H      -4.059669  -0.093799   0.792171    0.004264   0.000824  -0.001405
-   5 H      -2.322053  -2.888338   1.608944    0.000790  -0.003124  -0.001891
-   6 C       2.303404  -1.274740  -0.126607    0.000356   0.000517   0.003390
-   7 H       2.375163  -3.000469   1.017396    0.001167   0.000777   0.005295
-   8 H       4.059263  -0.215144   0.131452    0.001470  -0.001161   0.000230
-   9 H       2.014728  -1.637111  -2.140598   -0.015724   0.017952   0.004132
-  10 C       0.108291   2.769157   0.029609    0.002404  -0.001473  -0.004085
-  11 H      -1.546755   3.968893   0.045729    0.000692  -0.003194   0.000447
-  12 H       1.955565   3.615176  -0.316080    0.004942  -0.004298  -0.004039
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
- neb: finished bead                     3
- neb: final energy  -156.36253350022304     
- neb: running bead                     4
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    795.8
-   Time prior to 1st pass:    795.8
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214460
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.940D+05 #integrals = 8.812D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1143697
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3264216435 -2.77D+02  2.26D-04  7.88D-05   796.3
- d= 0,ls=0.0,diis     2   -156.3264354045 -1.38D-05  9.51D-05  1.09D-05   796.6
- d= 0,ls=0.0,diis     3   -156.3264356074 -2.03D-07  4.68D-05  9.78D-06   796.9
- d= 0,ls=0.0,diis     4   -156.3264368298 -1.22D-06  1.02D-05  4.75D-07   797.2
- d= 0,ls=0.0,diis     5   -156.3264368890 -5.92D-08  2.34D-06  1.17D-08   797.5
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3264368908 -1.78D-09  5.13D-07  5.14D-10   797.8
- d= 0,ls=0.0,diis     7   -156.3264368909 -7.20D-11  2.59D-07  5.13D-11   798.1
-
-
-         Total DFT energy =     -156.326436890868
-      One electron energy =     -446.928913983512
-           Coulomb energy =      194.717881237381
-    Exchange-Corr. energy =      -24.590086824498
- Nuclear repulsion energy =      120.474682679762
-
- Numeric. integr. density =       32.000024071371
-
-     Total iterative time =      2.3s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009414D+01
-              MO Center=  5.1D-02,  1.5D+00, -2.2D-02, r^2= 2.9D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985392  10 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.202660D-01
-              MO Center=  1.1D-01,  4.5D-02,  2.0D-02, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.366002   2 C  s                30      0.256987   6 C  s         
-     6      0.194821   1 C  s                10     -0.163399   2 C  s         
-    11      0.163101   2 C  s                45      0.163011  10 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.953824D-01
-              MO Center= -6.4D-01, -5.1D-01,  9.8D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.557611   1 C  s                30     -0.305795   6 C  s         
-     1     -0.182372   1 C  s                 2      0.172414   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.738132D-01
-              MO Center=  3.6D-01,  4.6D-01,  1.6D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.422776  10 C  s                30      0.400269   6 C  s         
-    13     -0.197252   2 C  py               41     -0.170697  10 C  s         
-    40      0.164046  10 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.173109D-01
-              MO Center=  2.0D-01,  2.8D-01,  6.7D-02, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.478478   2 C  s                45     -0.283942  10 C  s         
-    30     -0.242489   6 C  s                43     -0.186328  10 C  py        
-     6     -0.182987   1 C  s                27     -0.164290   6 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.645118D-01
-              MO Center=  2.4D-01, -1.9D-01,  7.8D-03, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.178862  10 C  px               29      0.173150   6 C  pz        
-    28     -0.160801   6 C  py               34      0.156032   7 H  s         
-    12     -0.152882   2 C  px        
-
- Vector   10  Occ=2.000000D+00  E=-4.454690D-01
-              MO Center= -8.0D-03,  2.3D-01,  1.1D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.222075  10 C  py               13      0.218500   2 C  py        
-    27      0.188598   6 C  px                3     -0.184221   1 C  px        
-    45     -0.158776  10 C  s                17      0.156162   2 C  py        
-
- Vector   11  Occ=2.000000D+00  E=-4.330110D-01
-              MO Center= -2.1D-01,  1.4D-02,  1.5D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.206366  10 C  px                5      0.174449   1 C  pz        
-    29      0.172142   6 C  pz               23      0.152473   5 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.929146D-01
-              MO Center= -7.1D-01, -5.5D-01, -9.6D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.296763   1 C  pz                9      0.236936   1 C  pz        
-    19     -0.211110   3 H  s                20     -0.199348   3 H  s         
-    29     -0.160855   6 C  pz        
-
- Vector   13  Occ=2.000000D+00  E=-3.735265D-01
-              MO Center= -3.6D-01,  6.2D-02,  1.9D-01, r^2= 3.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.262912   1 C  py               42      0.223611  10 C  px        
-     8      0.206852   1 C  py               23     -0.184045   5 H  s         
-    24     -0.179890   5 H  s                51      0.167876  12 H  s         
-    52      0.163058  12 H  s                46      0.162126  10 C  px        
-
- Vector   14  Occ=2.000000D+00  E=-3.562680D-01
-              MO Center=  4.8D-01, -3.6D-01,  1.2D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.216889   6 C  py                3      0.210718   1 C  px        
-    13     -0.203281   2 C  py               37      0.199594   8 H  s         
-    36      0.188442   8 H  s                32      0.173740   6 C  py        
-    43      0.165497  10 C  py                7      0.159657   1 C  px        
-    27      0.157595   6 C  px               35     -0.152874   7 H  s         
-
- Vector   15  Occ=2.000000D+00  E=-3.239628D-01
-              MO Center=  1.8D-01,  6.4D-02,  3.0D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.272095   2 C  px               16      0.205155   2 C  px        
-    27     -0.191223   6 C  px                3     -0.177076   1 C  px        
-    28      0.177878   6 C  py               29      0.158792   6 C  pz        
-    50      0.153679  11 H  s         
-
- Vector   16  Occ=2.000000D+00  E=-2.253869D-01
-              MO Center=  1.1D-01,  6.6D-01, -3.9D-03, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.375739  10 C  pz               44      0.343382  10 C  pz        
-    18      0.316673   2 C  pz               14      0.285176   2 C  pz        
-    33     -0.168360   6 C  pz               29     -0.166192   6 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.030579D-02
-              MO Center= -7.7D-02,  5.4D-01,  1.9D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.654408   2 C  pz               48     -0.595774  10 C  pz        
-    20      0.448016   3 H  s                14      0.375158   2 C  pz        
-    39      0.376986   9 H  s                44     -0.308907  10 C  pz        
-     6     -0.211699   1 C  s                 9      0.161866   1 C  pz        
-    37     -0.159138   8 H  s         
-
- Vector   18  Occ=0.000000D+00  E= 1.080277D-01
-              MO Center=  3.0D-01, -6.0D-01, -1.2D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.188325   6 C  s                 6      1.026327   1 C  s         
-    39     -0.852367   9 H  s                35     -0.707666   7 H  s         
-    24     -0.702149   5 H  s                20     -0.490399   3 H  s         
-    45      0.469052  10 C  s                52     -0.461297  12 H  s         
-    37     -0.437823   8 H  s                22     -0.425225   4 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.504157D-01
-              MO Center=  3.0D-01,  1.1D-01,  2.4D-02, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.938992   4 H  s                37      0.884070   8 H  s         
-     6     -0.753689   1 C  s                39     -0.735741   9 H  s         
-    52      0.672929  12 H  s                45     -0.583700  10 C  s         
-    32     -0.514069   6 C  py               31     -0.482429   6 C  px        
-    35     -0.469956   7 H  s                33     -0.456294   6 C  pz        
-
- Vector   20  Occ=0.000000D+00  E= 1.663390D-01
-              MO Center=  2.3D-01,  2.1D-01,  3.3D-02, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.018854  11 H  s                35      0.855783   7 H  s         
-    39     -0.674380   9 H  s                33     -0.648929   6 C  pz        
-    46      0.638536  10 C  px               37     -0.624582   8 H  s         
-    52     -0.509114  12 H  s                32      0.504358   6 C  py        
-     7      0.463876   1 C  px               22      0.410096   4 H  s         
-
- Vector   21  Occ=0.000000D+00  E= 1.713803D-01
-              MO Center= -3.5D-01, -1.3D-01,  3.3D-02, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.968176   5 H  s                52      0.904171  12 H  s         
-    22     -0.821105   4 H  s                39     -0.717231   9 H  s         
-    30      0.671775   6 C  s                 7     -0.620144   1 C  px        
-    45     -0.557118  10 C  s                 8      0.511562   1 C  py        
-    46     -0.502363  10 C  px                9     -0.464804   1 C  pz        
-
- Vector   22  Occ=0.000000D+00  E= 1.793248D-01
-              MO Center= -5.9D-01, -6.3D-01, -6.1D-02, r^2= 5.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.862373   1 C  s                20     -1.081794   3 H  s         
-    24     -0.989001   5 H  s                30     -0.977065   6 C  s         
-    45     -0.629038  10 C  s                35      0.511968   7 H  s         
-    37      0.510079   8 H  s                50      0.475325  11 H  s         
-    52      0.465097  12 H  s                22     -0.456541   4 H  s         
-
- Vector   23  Occ=0.000000D+00  E= 2.008503D-01
-              MO Center=  9.0D-01,  2.7D-01,  1.7D-01, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.430478   6 C  s                45     -1.288390  10 C  s         
-    37     -1.080306   8 H  s                50      0.908467  11 H  s         
-    35     -0.898972   7 H  s                52      0.732300  12 H  s         
-    33      0.679272   6 C  pz               15     -0.417020   2 C  s         
-    17      0.402703   2 C  py               39      0.394588   9 H  s         
-
- Vector   24  Occ=0.000000D+00  E= 2.092151D-01
-              MO Center= -1.0D+00, -5.1D-01, -1.9D-01, r^2= 4.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.312349   3 H  s                 9      1.161795   1 C  pz        
-    22     -0.934993   4 H  s                45     -0.735267  10 C  s         
-    24     -0.625434   5 H  s                39     -0.566056   9 H  s         
-    15      0.496823   2 C  s                35      0.435964   7 H  s         
-    50      0.428814  11 H  s                33     -0.395301   6 C  pz        
-
- Vector   25  Occ=0.000000D+00  E= 2.349021D-01
-              MO Center= -6.8D-02,  3.7D-02,  2.3D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50     -0.976514  11 H  s                32      0.960979   6 C  py        
-    35      0.921277   7 H  s                24     -0.879864   5 H  s         
-    22      0.832476   4 H  s                 8     -0.738182   1 C  py        
-    37     -0.727735   8 H  s                46     -0.689884  10 C  px        
-    52      0.605800  12 H  s                30      0.572466   6 C  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.569892D-01
-              MO Center= -2.1D-01, -3.5D-01,  8.0D-02, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.774925   2 C  s                 6     -1.186227   1 C  s         
-    31      1.102530   6 C  px               30     -0.930980   6 C  s         
-     7     -0.924893   1 C  px                8     -0.726142   1 C  py        
-    17     -0.683837   2 C  py               45     -0.682737  10 C  s         
-    37     -0.511541   8 H  s                47      0.410032  10 C  py        
-
- Vector   27  Occ=0.000000D+00  E= 3.381514D-01
-              MO Center=  2.0D-01,  2.9D-01,  6.1D-04, r^2= 4.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.213477   2 C  px               46     -1.441876  10 C  px        
-    30     -1.239930   6 C  s                52      1.198922  12 H  s         
-    31      1.051317   6 C  px               50     -1.030286  11 H  s         
-     6      0.994416   1 C  s                 8      0.910008   1 C  py        
-    32     -0.894805   6 C  py                7      0.783692   1 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.053379D-01
-              MO Center=  4.7D-02,  1.1D+00,  9.8D-03, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.991951   2 C  py               45     -2.933330  10 C  s         
-    47      2.653832  10 C  py               15      2.287861   2 C  s         
-     7      0.851992   1 C  px               31     -0.735925   6 C  px        
-     6      0.565656   1 C  s                37      0.550765   8 H  s         
-    48     -0.511562  10 C  pz               22      0.435671   4 H  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.498799D-01
-              MO Center= -5.8D-02, -5.7D-01,  4.4D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.697189   6 C  px                8      0.591880   1 C  py        
-    27     -0.446463   6 C  px                7     -0.421803   1 C  px        
-     3      0.415745   1 C  px               21     -0.350799   4 H  s         
-    43      0.344685  10 C  py               36     -0.335658   8 H  s         
-    15      0.326127   2 C  s                 4     -0.312687   1 C  py        
-
-
- center of mass
- --------------
- x =  -0.02823898 y =   0.08891117 z =   0.12167706
-
- moments of inertia (a.u.)
- ------------------
-         196.573760278943         -11.620658614473          13.751055767272
-         -11.620658614473         209.975177600204           8.146468618671
-          13.751055767272           8.146468618671         379.849179211369
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.077865      0.516558      0.516558     -1.110982
-     1   0 1 0     -0.208741     -0.939913     -0.939913      1.671085
-     1   0 0 1     -0.100985     -1.682563     -1.682563      3.264141
-
-     2   2 0 0    -18.980632    -73.692845    -73.692845    128.405058
-     2   1 1 0      0.327489     -3.801156     -3.801156      7.929802
-     2   1 0 1      0.164881      4.355041      4.355041     -8.545202
-     2   0 2 0    -19.708767    -68.608452    -68.608452    117.508137
-     2   0 1 1     -0.656284      2.454466      2.454466     -5.565215
-     2   0 0 2    -20.950597    -16.778332    -16.778332     12.606067
-
-
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.439198  -1.293679   0.304194    0.002121  -0.004539  -0.005116
-   2 C      -0.045924   0.295721   0.387674    0.007103  -0.009204  -0.013107
-   3 H      -2.886414  -1.950982  -1.632077   -0.004834  -0.004616  -0.003735
-   4 H      -4.001515  -0.136235   0.967176    0.007779   0.001802  -0.001541
-   5 H      -2.260874  -3.003840   1.467155    0.000961  -0.003930  -0.002127
-   6 C       2.310245  -1.222943  -0.057045    0.006500  -0.008308   0.009426
-   7 H       2.350087  -3.055257   0.958071    0.003656  -0.004041   0.021612
-   8 H       4.073726  -0.205110   0.305760    0.003581  -0.001875   0.000893
-   9 H       1.673075  -0.879583  -2.057445   -0.041709   0.048659   0.007887
-  10 C       0.097022   2.775310  -0.041538    0.004609  -0.002852  -0.015907
-  11 H      -1.550786   3.962173   0.043921    0.003651  -0.006603   0.005183
-  12 H       1.958850   3.613460  -0.348123    0.006580  -0.004494  -0.003468
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
- neb: finished bead                     4
- neb: final energy  -156.32643689086768     
- neb: running bead                     5
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    798.8
-   Time prior to 1st pass:    798.8
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214460
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.942D+05 #integrals = 8.816D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1143697
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2323215302 -2.76D+02  1.13D-04  1.36D-05   799.4
- d= 0,ls=0.0,diis     2   -156.2323245338 -3.00D-06  3.25D-05  9.15D-07   799.8
- d= 0,ls=0.0,diis     3   -156.2323244960  3.78D-08  1.82D-05  1.35D-06   800.1
- d= 0,ls=0.0,diis     4   -156.2323246626 -1.67D-07  5.38D-06  6.29D-08   800.4
- d= 0,ls=0.0,diis     5   -156.2323246705 -7.85D-09  1.93D-06  7.26D-09   800.6
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2323246715 -1.06D-09  4.67D-07  5.65D-10   800.9
- d= 0,ls=0.0,diis     7   -156.2323246716 -8.08D-11  1.49D-07  1.15D-11   801.2
-
-
-         Total DFT energy =     -156.232324671598
-      One electron energy =     -446.204779328245
-           Coulomb energy =      194.255792138129
-    Exchange-Corr. energy =      -24.527064320470
- Nuclear repulsion energy =      120.243726838989
-
- Numeric. integr. density =       31.999985246142
-
-     Total iterative time =      2.4s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009087D+01
-              MO Center=  5.1D-02,  1.5D+00, -1.1D-01, r^2= 2.9D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985553  10 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.425427D-01
-              MO Center=  1.3D-01,  5.2D-02, -3.9D-02, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.449407   2 C  s                30      0.188754   6 C  s         
-    10     -0.173343   2 C  s                 6      0.167716   1 C  s         
-    11      0.163661   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-7.031453D-01
-              MO Center= -8.1D-01, -4.7D-01,  1.1D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.574485   1 C  s                30     -0.203771   6 C  s         
-     1     -0.188624   1 C  s                 2      0.178804   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.663309D-01
-              MO Center=  4.3D-01,  4.2D-01,  5.3D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.413345  10 C  s                30      0.403129   6 C  s         
-    13     -0.201181   2 C  py               41     -0.162393  10 C  s         
-    40      0.158374  10 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.307625D-01
-              MO Center=  4.8D-01,  1.1D-01,  8.2D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.459256   2 C  s                30     -0.329028   6 C  s         
-    45     -0.299514  10 C  s                 6     -0.163741   1 C  s         
-    27     -0.159573   6 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.759851D-01
-              MO Center= -1.2D-01, -1.5D-01,  1.3D-04, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.177841   2 C  px               42      0.171304  10 C  px        
-    15     -0.168525   2 C  s                 3     -0.151295   1 C  px        
-    28      0.151432   6 C  py        
-
- Vector   10  Occ=2.000000D+00  E=-4.491022D-01
-              MO Center= -5.2D-02,  1.3D-01,  1.4D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.208025   2 C  py               43     -0.201899  10 C  py        
-    27      0.192126   6 C  px               45     -0.187203  10 C  s         
-     4      0.178937   1 C  py               17      0.168639   2 C  py        
-     3     -0.157936   1 C  px        
-
- Vector   11  Occ=2.000000D+00  E=-4.313362D-01
-              MO Center= -6.2D-01, -2.1D-01,  3.9D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.279418   1 C  pz                9      0.220300   1 C  pz        
-    19     -0.154558   3 H  s                42      0.154791  10 C  px        
-
- Vector   12  Occ=2.000000D+00  E=-3.845952D-01
-              MO Center= -5.4D-01,  6.5D-05,  5.5D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.233194  10 C  py               13      0.221987   2 C  py        
-     4     -0.199507   1 C  py               21     -0.174453   4 H  s         
-    22     -0.170350   4 H  s                 8     -0.157768   1 C  py        
-
- Vector   13  Occ=2.000000D+00  E=-3.759335D-01
-              MO Center=  7.5D-02,  1.4D-01,  1.4D-01, r^2= 4.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.245440  10 C  px                4      0.189240   1 C  py        
-    46      0.178980  10 C  px               28     -0.176223   6 C  py        
-    51      0.153747  12 H  s                 8      0.150719   1 C  py        
-
- Vector   14  Occ=2.000000D+00  E=-3.593479D-01
-              MO Center=  2.0D-01, -1.5D-01,  1.2D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.216827   1 C  px                7      0.169993   1 C  px        
-    37      0.169202   8 H  s                28      0.161903   6 C  py        
-    13     -0.158417   2 C  py               12     -0.156306   2 C  px        
-    36      0.154552   8 H  s         
-
- Vector   15  Occ=2.000000D+00  E=-3.385216D-01
-              MO Center=  1.2D-01, -6.5D-02, -3.6D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.235515   2 C  px               39     -0.191951   9 H  s         
-    27     -0.178043   6 C  px               14      0.175918   2 C  pz        
-    16      0.175627   2 C  px               28      0.157897   6 C  py        
-    18      0.152559   2 C  pz        
-
- Vector   16  Occ=2.000000D+00  E=-1.766290D-01
-              MO Center=  5.2D-01,  4.2D-01, -1.5D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.427559  10 C  pz               33     -0.388050   6 C  pz        
-    44      0.340088  10 C  pz               29     -0.290640   6 C  pz        
-    18      0.196469   2 C  pz               30      0.174439   6 C  s         
-    39      0.174316   9 H  s         
-
- Vector   17  Occ=0.000000D+00  E= 2.088475D-02
-              MO Center=  2.9D-01,  3.3D-01, -9.7D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.565720   2 C  pz               48     -0.543265  10 C  pz        
-    30      0.486797   6 C  s                33     -0.394195   6 C  pz        
-    14      0.317829   2 C  pz               45      0.302083  10 C  s         
-    44     -0.299847  10 C  pz               20      0.256473   3 H  s         
-    29     -0.225029   6 C  pz               35     -0.216518   7 H  s         
-
- Vector   18  Occ=0.000000D+00  E= 3.644172D-02
-              MO Center=  3.8D-01, -2.2D-01, -7.1D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.221765   9 H  s                18      0.532384   2 C  pz        
-    30     -0.507348   6 C  s                20      0.461904   3 H  s         
-    33      0.352791   6 C  pz                6     -0.335034   1 C  s         
-    15     -0.311144   2 C  s                14      0.243088   2 C  pz        
-    38      0.224793   9 H  s                35      0.204812   7 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.284581D-01
-              MO Center= -3.2D-01, -1.3D-01,  2.7D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.372132   1 C  s                22     -0.851253   4 H  s         
-    24     -0.849206   5 H  s                52     -0.658828  12 H  s         
-    37     -0.652430   8 H  s                45      0.601983  10 C  s         
-    30      0.535452   6 C  s                47      0.502568  10 C  py        
-    50     -0.486707  11 H  s                35     -0.475605   7 H  s         
-
- Vector   20  Occ=0.000000D+00  E= 1.603965D-01
-              MO Center=  1.7D-01, -7.3D-01,  3.4D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.091875   7 H  s                32      0.822656   6 C  py        
-    37     -0.790179   8 H  s                24      0.781236   5 H  s         
-     8      0.776309   1 C  py               22     -0.706983   4 H  s         
-     6      0.546545   1 C  s                15     -0.397208   2 C  s         
-    33     -0.372709   6 C  pz               52     -0.314520  12 H  s         
-
- Vector   21  Occ=0.000000D+00  E= 1.644299D-01
-              MO Center= -6.9D-01,  2.5D-01,  2.7D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.917879   4 H  s                50      0.902398  11 H  s         
-    24     -0.848134   5 H  s                 7      0.804496   1 C  px        
-    52     -0.766175  12 H  s                46      0.712763  10 C  px        
-     8     -0.472957   1 C  py                6      0.457053   1 C  s         
-    16      0.365085   2 C  px               30     -0.366845   6 C  s         
-
- Vector   22  Occ=0.000000D+00  E= 1.765230D-01
-              MO Center= -2.8D-01, -2.4D-01, -1.5D-01, r^2= 6.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.661138   1 C  s                20     -1.150387   3 H  s         
-    30     -0.777869   6 C  s                52      0.769125  12 H  s         
-    37      0.723661   8 H  s                45     -0.712586  10 C  s         
-    24     -0.673249   5 H  s                22     -0.530763   4 H  s         
-    35      0.440649   7 H  s                31     -0.396433   6 C  px        
-
- Vector   23  Occ=0.000000D+00  E= 1.984768D-01
-              MO Center=  7.4D-01, -8.1D-02,  1.5D-01, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.715165   6 C  s                45     -1.024004  10 C  s         
-    37     -1.014223   8 H  s                35     -0.951665   7 H  s         
-    50      0.717260  11 H  s                52      0.667705  12 H  s         
-    15     -0.649029   2 C  s                20     -0.583205   3 H  s         
-     9     -0.502928   1 C  pz               33      0.386159   6 C  pz        
-
- Vector   24  Occ=0.000000D+00  E= 2.058410D-01
-              MO Center= -9.3D-01,  1.3D-01, -1.4D-01, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.358020  10 C  s                20     -1.194419   3 H  s         
-     9     -1.088922   1 C  pz               50     -0.847562  11 H  s         
-    22      0.785945   4 H  s                24      0.652319   5 H  s         
-    52     -0.640385  12 H  s                15     -0.514267   2 C  s         
-    18      0.443717   2 C  pz               39      0.402993   9 H  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.400732D-01
-              MO Center= -3.1D-01,  1.2D-02,  1.7D-01, r^2= 4.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.466353   2 C  s                 7     -0.977732   1 C  px        
-     6     -0.943590   1 C  s                50      0.904331  11 H  s         
-    30     -0.799482   6 C  s                45     -0.743756  10 C  s         
-    31      0.738496   6 C  px               46      0.671472  10 C  px        
-    24      0.574509   5 H  s                32     -0.514048   6 C  py        
-
- Vector   26  Occ=0.000000D+00  E= 2.434982D-01
-              MO Center=  2.0D-01, -9.1D-02,  2.6D-01, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.280729   2 C  s                37     -0.997635   8 H  s         
-    35      0.992588   7 H  s                 8     -0.926605   1 C  py        
-    32      0.797782   6 C  py               22      0.787475   4 H  s         
-     6     -0.721133   1 C  s                52      0.688618  12 H  s         
-    50     -0.668413  11 H  s                31      0.600873   6 C  px        
-
- Vector   27  Occ=0.000000D+00  E= 3.434503D-01
-              MO Center=  3.1D-01,  1.8D-01,  6.8D-02, r^2= 4.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.299172   2 C  px               30     -1.343471   6 C  s         
-    46     -1.339756  10 C  px               32     -1.185192   6 C  py        
-    15      1.067438   2 C  s                31      1.039767   6 C  px        
-    52      1.028015  12 H  s                50     -0.997922  11 H  s         
-     6      0.936411   1 C  s                 7      0.846507   1 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 3.952606D-01
-              MO Center=  1.4D-01,  9.3D-01, -2.9D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.827898   2 C  py               45     -2.447806  10 C  s         
-    47      2.356148  10 C  py               15      1.590412   2 C  s         
-    31     -1.137281   6 C  px               37      0.734384   8 H  s         
-     7      0.708196   1 C  px               30      0.663379   6 C  s         
-    52     -0.481368  12 H  s                48     -0.471547  10 C  pz        
-
- Vector   29  Occ=0.000000D+00  E= 6.450537D-01
-              MO Center= -1.6D-01, -4.2D-01,  2.4D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8     -0.500284   1 C  py                7      0.491655   1 C  px        
-    31     -0.457811   6 C  px               47      0.435697  10 C  py        
-     3     -0.431603   1 C  px               43     -0.409188  10 C  py        
-    27      0.392589   6 C  px               21      0.367240   4 H  s         
-    32     -0.328539   6 C  py               39      0.299892   9 H  s         
-
-
- center of mass
- --------------
- x =  -0.01084403 y =   0.06758790 z =   0.10259557
-
- moments of inertia (a.u.)
- ------------------
-         196.430392036397         -10.615736268515           7.182818045684
-         -10.615736268515         212.529197646260          18.701517006053
-           7.182818045684          18.701517006053         381.909329348641
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.255491      0.314539      0.314539     -0.884570
-     1   0 1 0     -0.234260     -0.824007     -0.824007      1.413754
-     1   0 0 1     -0.044537     -1.445691     -1.445691      2.846845
-
-     2   2 0 0    -19.286657    -74.201528    -74.201528    129.116398
-     2   1 1 0      0.744981     -3.628165     -3.628165      8.001311
-     2   1 0 1      0.193123      2.349557      2.349557     -4.505990
-     2   0 2 0    -20.406588    -68.659780    -68.659780    116.912972
-     2   0 1 1     -0.688113      5.612127      5.612127    -11.912366
-     2   0 0 2    -21.115934    -16.901839    -16.901839     12.687744
-
-
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.438807  -1.301519   0.297419    0.001620  -0.003880  -0.003419
-   2 C       0.020547   0.216803   0.275929    0.012796  -0.020842  -0.007045
-   3 H      -2.987926  -1.919807  -1.613451   -0.003546  -0.002298  -0.002904
-   4 H      -3.938154  -0.098825   1.034807    0.004183   0.000958  -0.001516
-   5 H      -2.264032  -3.003813   1.464052   -0.000253  -0.002659  -0.001509
-   6 C       2.369319  -1.275971   0.120591    0.004253  -0.005922   0.025044
-   7 H       2.391248  -3.128428   1.082946    0.003906  -0.004784   0.021539
-   8 H       4.115014  -0.203116   0.297229    0.002199  -0.000004  -0.001327
-   9 H       1.122218  -0.159919  -2.038125   -0.043115   0.056967  -0.010536
-  10 C       0.096571   2.757851  -0.209708    0.006678  -0.007043  -0.026473
-  11 H      -1.556398   3.896561   0.051410    0.006477  -0.006352   0.008233
-  12 H       1.947679   3.648118  -0.337411    0.004802  -0.004141  -0.000086
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
- neb: finished bead                     5
- neb: final energy  -156.23232467159761     
- neb: running bead                     6
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    801.9
-   Time prior to 1st pass:    801.9
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214460
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.942D+05 #integrals = 8.821D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1143697
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2301380381 -2.76D+02  1.14D-04  1.37D-05   802.6
- d= 0,ls=0.0,diis     2   -156.2301411759 -3.14D-06  3.69D-05  1.05D-06   802.9
- d= 0,ls=0.0,diis     3   -156.2301410934  8.25D-08  2.34D-05  1.83D-06   803.2
- d= 0,ls=0.0,diis     4   -156.2301413176 -2.24D-07  7.09D-06  1.37D-07   803.5
- d= 0,ls=0.0,diis     5   -156.2301413370 -1.94D-08  1.80D-06  4.52D-09   803.8
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2301413376 -6.54D-10  4.94D-07  6.13D-10   804.1
- d= 0,ls=0.0,diis     7   -156.2301413377 -8.81D-11  1.37D-07  1.11D-11   804.4
-
-
-         Total DFT energy =     -156.230141337715
-      One electron energy =     -446.158288078963
-           Coulomb energy =      194.230346065833
-    Exchange-Corr. energy =      -24.526564421810
- Nuclear repulsion energy =      120.224365097225
-
- Numeric. integr. density =       31.999978015642
-
-     Total iterative time =      2.5s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009117D+01
-              MO Center=  1.3D+00, -6.8D-01,  2.1D-01, r^2= 2.9D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985558   6 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.431154D-01
-              MO Center=  1.1D-01,  8.9D-02, -4.7D-02, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.452039   2 C  s                45      0.186051  10 C  s         
-    10     -0.173661   2 C  s                 6      0.167488   1 C  s         
-    11      0.163809   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-7.033887D-01
-              MO Center= -8.4D-01, -4.1D-01,  1.0D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.574587   1 C  s                45     -0.201145  10 C  s         
-     1     -0.188740   1 C  s                 2      0.178948   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.660975D-01
-              MO Center=  5.6D-01,  1.9D-01,  8.8D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.412683   6 C  s                45     -0.402638  10 C  s         
-    13     -0.175627   2 C  py               26      0.162056   6 C  s         
-    25     -0.158118   6 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.312699D-01
-              MO Center=  3.3D-01,  3.9D-01,  3.9D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.458334   2 C  s                45     -0.330601  10 C  s         
-    30     -0.301186   6 C  s                43     -0.184324  10 C  py        
-     6     -0.162697   1 C  s         
-
- Vector    9  Occ=2.000000D+00  E=-4.762325D-01
-              MO Center= -2.0D-01, -2.2D-02, -1.9D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.187602   1 C  px               15      0.170405   2 C  s         
-
- Vector   10  Occ=2.000000D+00  E=-4.492294D-01
-              MO Center=  5.3D-02, -5.8D-02,  1.7D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.221383   1 C  py               27      0.199431   6 C  px        
-    30      0.186990   6 C  s                42     -0.165935  10 C  px        
-     8      0.157002   1 C  py        
-
- Vector   11  Occ=2.000000D+00  E=-4.315626D-01
-              MO Center= -5.3D-01, -3.8D-01,  6.5D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.259167   1 C  pz                9      0.205349   1 C  pz        
-    28      0.179170   6 C  py               19     -0.155239   3 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.841471D-01
-              MO Center= -3.0D-01, -4.3D-01,  1.3D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.193492   1 C  pz               23      0.175513   5 H  s         
-    27      0.175952   6 C  px               24      0.171674   5 H  s         
-    28     -0.172127   6 C  py               12     -0.162427   2 C  px        
-    43     -0.158568  10 C  py                9      0.157363   1 C  pz        
-
- Vector   13  Occ=2.000000D+00  E=-3.760593D-01
-              MO Center=  1.4D-01,  7.0D-02,  1.5D-01, r^2= 4.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.227978  10 C  px               28     -0.207562   6 C  py        
-     4      0.192460   1 C  py               46      0.171079  10 C  px        
-    32     -0.154709   6 C  py                8      0.152444   1 C  py        
-    36     -0.151207   8 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.597724D-01
-              MO Center= -4.2D-02,  2.6D-01,  5.2D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.227024   2 C  px                3      0.222168   1 C  px        
-    42      0.202509  10 C  px                7      0.177222   1 C  px        
-    27      0.173743   6 C  px               52      0.164377  12 H  s         
-    46      0.160391  10 C  px               51      0.150336  12 H  s         
-
- Vector   15  Occ=2.000000D+00  E=-3.395222D-01
-              MO Center= -9.9D-04,  1.3D-01, -6.7D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.255581   2 C  py               43     -0.199828  10 C  py        
-    17      0.190818   2 C  py               39     -0.191719   9 H  s         
-    44      0.172895  10 C  pz        
-
- Vector   16  Occ=2.000000D+00  E=-1.747858D-01
-              MO Center=  6.4D-01,  2.3D-01, -1.2D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.420691   6 C  pz               48     -0.398277  10 C  pz        
-    29      0.327439   6 C  pz               44     -0.309295  10 C  pz        
-    18      0.212025   2 C  pz               45      0.173054  10 C  s         
-    39      0.169727   9 H  s                14      0.154306   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 1.927106D-02
-              MO Center=  4.5D-01,  1.5D-01, -1.1D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.526761   6 C  pz               45      0.520715  10 C  s         
-    18      0.505130   2 C  pz               48     -0.427917  10 C  pz        
-    30      0.313339   6 C  s                29     -0.294886   6 C  pz        
-    14      0.290082   2 C  pz               39     -0.270178   9 H  s         
-    44     -0.243318  10 C  pz               50     -0.225362  11 H  s         
-
- Vector   18  Occ=0.000000D+00  E= 3.574517D-02
-              MO Center=  9.9D-02,  2.1D-01, -7.4D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.205517   9 H  s                18      0.595343   2 C  pz        
-    20      0.484558   3 H  s                45     -0.442423  10 C  s         
-     6     -0.330296   1 C  s                15     -0.324477   2 C  s         
-    48      0.297122  10 C  pz               14      0.274108   2 C  pz        
-    38      0.216040   9 H  s                 9      0.182968   1 C  pz        
-
- Vector   19  Occ=0.000000D+00  E= 1.282312D-01
-              MO Center= -3.3D-01, -1.3D-01,  2.8D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.372770   1 C  s                24     -0.855143   5 H  s         
-    22     -0.850454   4 H  s                37     -0.654963   8 H  s         
-    52     -0.648015  12 H  s                30      0.599443   6 C  s         
-    45      0.542956  10 C  s                47      0.533592  10 C  py        
-    35     -0.486475   7 H  s                50     -0.483921  11 H  s         
-
- Vector   20  Occ=0.000000D+00  E= 1.606993D-01
-              MO Center= -6.0D-01,  5.6D-01,  1.5D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.079730  11 H  s                46      0.856361  10 C  px        
-    22      0.796588   4 H  s                52     -0.791073  12 H  s         
-    24     -0.723172   5 H  s                 7      0.698198   1 C  px        
-     6      0.548579   1 C  s                 8     -0.459906   1 C  py        
-    15     -0.404444   2 C  s                37     -0.307145   8 H  s         
-
- Vector   21  Occ=0.000000D+00  E= 1.642711D-01
-              MO Center= -2.0D-01, -6.2D-01,  3.9D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.912561   7 H  s                 8      0.907093   1 C  py        
-    24      0.898032   5 H  s                22     -0.851703   4 H  s         
-    37     -0.755370   8 H  s                32      0.679605   6 C  py        
-     6      0.499475   1 C  s                45     -0.365910  10 C  s         
-    15     -0.352949   2 C  s                50      0.322700  11 H  s         
-
- Vector   22  Occ=0.000000D+00  E= 1.765042D-01
-              MO Center= -3.2D-01, -1.4D-01, -1.7D-01, r^2= 6.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.656866   1 C  s                20     -1.150704   3 H  s         
-    37      0.784363   8 H  s                45     -0.765776  10 C  s         
-    52      0.723522  12 H  s                30     -0.718906   6 C  s         
-    22     -0.654237   4 H  s                24     -0.546314   5 H  s         
-    31     -0.443210   6 C  px               50      0.432984  11 H  s         
-
- Vector   23  Occ=0.000000D+00  E= 1.988626D-01
-              MO Center=  3.2D-01,  7.3D-01,  3.8D-02, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.727511  10 C  s                30     -1.042642   6 C  s         
-    52     -1.018582  12 H  s                50     -0.960483  11 H  s         
-    35      0.722076   7 H  s                37      0.681002   8 H  s         
-    15     -0.627360   2 C  s                20     -0.561218   3 H  s         
-     9     -0.515976   1 C  pz               17     -0.409363   2 C  py        
-
- Vector   24  Occ=0.000000D+00  E= 2.056241D-01
-              MO Center= -3.9D-01, -8.7D-01,  1.4D-03, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.347648   6 C  s                20     -1.203671   3 H  s         
-     9     -1.106246   1 C  pz               35     -0.839110   7 H  s         
-    24      0.792649   5 H  s                22      0.650035   4 H  s         
-    37     -0.628060   8 H  s                15     -0.536573   2 C  s         
-    39      0.414582   9 H  s                18      0.407196   2 C  pz        
-
- Vector   25  Occ=0.000000D+00  E= 2.395823D-01
-              MO Center= -2.1D-01, -2.1D-01,  2.0D-01, r^2= 4.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.513461   2 C  s                 6     -0.972126   1 C  s         
-    35      0.876118   7 H  s                47      0.856241  10 C  py        
-     8     -0.798916   1 C  py               45     -0.800691  10 C  s         
-    30     -0.753048   6 C  s                 7     -0.648674   1 C  px        
-    31      0.607320   6 C  px               22      0.549556   4 H  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.439821D-01
-              MO Center=  1.7D-02,  3.1D-01,  2.0D-01, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.180575   2 C  s                46      1.028599  10 C  px        
-    50      1.016758  11 H  s                52     -1.006499  12 H  s         
-     7     -0.853781   1 C  px               24      0.780483   5 H  s         
-    37      0.707285   8 H  s                35     -0.702806   7 H  s         
-     6     -0.667403   1 C  s                32     -0.657887   6 C  py        
-
- Vector   27  Occ=0.000000D+00  E= 3.438147D-01
-              MO Center=  2.9D-01,  2.2D-01,  6.4D-02, r^2= 4.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.725040   2 C  py               16      1.523225   2 C  px        
-    47      1.476091  10 C  py               32     -1.427447   6 C  py        
-    45     -1.344107  10 C  s                 7      1.134031   1 C  px        
-    15      1.096998   2 C  s                37      1.016563   8 H  s         
-    35     -0.993848   7 H  s                 6      0.932925   1 C  s         
-
- Vector   28  Occ=0.000000D+00  E= 3.949354D-01
-              MO Center=  8.4D-01, -3.2D-01,  1.6D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.411931   6 C  s                16      2.249424   2 C  px        
-    31      2.191261   6 C  px               17     -1.747864   2 C  py        
-    15      1.536613   2 C  s                32     -0.985785   6 C  py        
-    47     -0.848787  10 C  py                8      0.826099   1 C  py        
-    46     -0.799932  10 C  px               52      0.742632  12 H  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.450501D-01
-              MO Center= -4.5D-01,  7.7D-02, -5.0D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.623389   1 C  py               46     -0.525372  10 C  px        
-     4     -0.483172   1 C  py               31      0.404175   6 C  px        
-    42      0.400722  10 C  px               23      0.369886   5 H  s         
-    27     -0.370620   6 C  px                9     -0.346520   1 C  pz        
-    39      0.300321   9 H  s                49     -0.272272  11 H  s         
-
-
- center of mass
- --------------
- x =   0.02035859 y =   0.01390127 z =   0.11069887
-
- moments of inertia (a.u.)
- ------------------
-         196.657934737344         -11.852489893058          -1.503574082158
-         -11.852489893058         217.085873132479          33.517691040947
-          -1.503574082158          33.517691040947         377.675799454468
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.330431     -0.064666     -0.064666     -0.201099
-     1   0 1 0     -0.116072     -0.180094     -0.180094      0.244116
-     1   0 0 1     -0.067031     -1.548052     -1.548052      3.029073
-
-     2   2 0 0    -19.325462    -74.102597    -74.102597    128.879732
-     2   1 1 0      0.686131     -4.096846     -4.096846      8.879823
-     2   1 0 1     -0.413843     -0.397392     -0.397392      0.380941
-     2   0 2 0    -20.085040    -67.380554    -67.380554    114.676069
-     2   0 1 1      0.329912     10.325271     10.325271    -20.320630
-     2   0 0 2    -21.422790    -18.332638    -18.332638     15.242485
-
-
- Parallel integral file used      23 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.429435  -1.317582   0.299650   -0.002004   0.002387  -0.004149
-   2 C       0.139436   0.009321   0.300434   -0.010264   0.019461  -0.011961
-   3 H      -2.999188  -1.899735  -1.615620   -0.003229  -0.002362  -0.002724
-   4 H      -3.918592  -0.078204   1.030292   -0.002123   0.000587  -0.002043
-   5 H      -2.292606  -3.008477   1.466548    0.002934   0.002515  -0.001742
-   6 C       2.383928  -1.286021   0.401704    0.000699   0.003104  -0.027615
-   7 H       2.446495  -3.173699   1.134265   -0.002630   0.009776   0.005996
-   8 H       4.118425  -0.189234   0.246231   -0.000997   0.006046  -0.001642
-   9 H       0.705692   0.572003  -2.145343    0.026078  -0.063559   0.007584
-  10 C       0.131842   2.683870  -0.472095   -0.005687   0.011554   0.021400
-  11 H      -1.543220   3.817055   0.024325   -0.003893   0.009347   0.018524
-  12 H       1.927268   3.666886  -0.289783    0.001116   0.001145  -0.001628
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
- neb: finished bead                     6
- neb: final energy  -156.23014133771511     
- neb: running bead                     7
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    805.1
-   Time prior to 1st pass:    805.1
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214460
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.940D+05 #integrals = 8.846D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1143697
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3246215718 -2.77D+02  2.36D-04  8.54D-05   805.7
- d= 0,ls=0.0,diis     2   -156.3246364642 -1.49D-05  1.01D-04  1.25D-05   806.0
- d= 0,ls=0.0,diis     3   -156.3246367204 -2.56D-07  4.98D-05  1.10D-05   806.3
- d= 0,ls=0.0,diis     4   -156.3246380954 -1.37D-06  1.09D-05  5.52D-07   806.6
- d= 0,ls=0.0,diis     5   -156.3246381645 -6.91D-08  2.45D-06  1.21D-08   806.9
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3246381663 -1.86D-09  5.45D-07  5.81D-10   807.2
- d= 0,ls=0.0,diis     7   -156.3246381664 -8.07D-11  2.74D-07  5.72D-11   807.5
-
-
-         Total DFT energy =     -156.324638166404
-      One electron energy =     -446.872146591844
-           Coulomb energy =      194.686427059347
-    Exchange-Corr. energy =      -24.587800331444
- Nuclear repulsion energy =      120.448881697537
-
- Numeric. integr. density =       32.000024189486
-
-     Total iterative time =      2.4s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009409D+01
-              MO Center=  1.3D+00, -6.6D-01,  3.0D-01, r^2= 2.9D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985398   6 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.206914D-01
-              MO Center=  8.5D-02,  9.7D-02,  1.1D-02, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.367610   2 C  s                45      0.256896  10 C  s         
-     6      0.193702   1 C  s                10     -0.163513   2 C  s         
-    11      0.162960   2 C  s                30      0.161875   6 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.955255D-01
-              MO Center= -7.9D-01, -2.6D-01,  6.0D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.558304   1 C  s                45     -0.304262  10 C  s         
-     1     -0.182610   1 C  s                 2      0.172647   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.736794D-01
-              MO Center=  5.7D-01,  9.5D-02,  7.4D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.423257   6 C  s                45     -0.399086  10 C  s         
-    26      0.170936   6 C  s                25     -0.164275   6 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.176245D-01
-              MO Center=  3.3D-01,  7.9D-02,  9.8D-02, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.477438   2 C  s                30     -0.283684   6 C  s         
-    45     -0.245298  10 C  s                 6     -0.181950   1 C  s         
-    43     -0.179487  10 C  py               27     -0.170211   6 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.649679D-01
-              MO Center= -5.2D-02,  3.1D-01, -7.0D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.181162  10 C  py               49      0.155555  11 H  s         
-
- Vector   10  Occ=2.000000D+00  E=-4.456236D-01
-              MO Center=  1.7D-01, -7.1D-02,  1.6D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.204076   1 C  py               42     -0.193827  10 C  px        
-    12     -0.191044   2 C  px               27      0.177903   6 C  px        
-    30      0.159818   6 C  s         
-
- Vector   11  Occ=2.000000D+00  E=-4.325524D-01
-              MO Center= -1.2D-01, -1.8D-01,  5.0D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.208297   6 C  py               44      0.174104  10 C  pz        
-    21      0.153724   4 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.928607D-01
-              MO Center= -8.2D-01, -3.3D-01, -1.3D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.315042   1 C  pz                9      0.251060   1 C  pz        
-    19     -0.210448   3 H  s                20     -0.198770   3 H  s         
-
- Vector   13  Occ=2.000000D+00  E=-3.735859D-01
-              MO Center= -1.6D-01, -2.7D-01,  2.4D-01, r^2= 3.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4     -0.205228   1 C  py               27      0.196473   6 C  px        
-     3      0.187896   1 C  px               21     -0.182258   4 H  s         
-    22     -0.177911   4 H  s                36      0.167704   8 H  s         
-     8     -0.164698   1 C  py               37      0.162723   8 H  s         
-    42     -0.157211  10 C  px        
-
- Vector   14  Occ=2.000000D+00  E=-3.563441D-01
-              MO Center= -7.9D-02,  6.1D-01, -2.5D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.254709  10 C  px               12      0.242913   2 C  px        
-    46     -0.205997  10 C  px                3     -0.200324   1 C  px        
-    52     -0.198595  12 H  s                51     -0.187122  12 H  s         
-    27     -0.160781   6 C  px                7     -0.157428   1 C  px        
-    50      0.151339  11 H  s         
-
- Vector   15  Occ=2.000000D+00  E=-3.239716D-01
-              MO Center=  1.4D-01,  1.5D-01,  1.4D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.299353   2 C  py               17      0.218715   2 C  py        
-    44      0.219041  10 C  pz               43     -0.210727  10 C  py        
-    48      0.180434  10 C  pz               47     -0.159608  10 C  py        
-     4     -0.156118   1 C  py               35      0.152487   7 H  s         
-
- Vector   16  Occ=2.000000D+00  E=-2.244883D-01
-              MO Center=  6.1D-01, -2.0D-01,  1.2D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.368455   6 C  pz               29      0.334752   6 C  pz        
-    18      0.330439   2 C  pz               14      0.290673   2 C  pz        
-    48     -0.178516  10 C  pz               44     -0.177583  10 C  pz        
-    39      0.151105   9 H  s         
-
- Vector   17  Occ=0.000000D+00  E= 3.039613D-02
-              MO Center=  4.1D-01, -3.1D-01,  1.5D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.634223   2 C  pz               33     -0.585088   6 C  pz        
-    20      0.447395   3 H  s                39      0.375926   9 H  s         
-    14      0.368060   2 C  pz               29     -0.296203   6 C  pz        
-     6     -0.210477   1 C  s                 9      0.172851   1 C  pz        
-    32     -0.162368   6 C  py               52     -0.159472  12 H  s         
-
- Vector   18  Occ=0.000000D+00  E= 1.071842D-01
-              MO Center= -3.3D-01,  5.5D-01, -3.1D-01, r^2= 5.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.189563  10 C  s                 6      1.008114   1 C  s         
-    39     -0.874784   9 H  s                50     -0.704654  11 H  s         
-    22     -0.691262   4 H  s                20     -0.488439   3 H  s         
-    30      0.459101   6 C  s                37     -0.449282   8 H  s         
-    52     -0.425205  12 H  s                15      0.415601   2 C  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.496768D-01
-              MO Center=  2.5D-01,  1.8D-01,  7.6D-03, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.949985   5 H  s                52      0.874606  12 H  s         
-     6     -0.789219   1 C  s                39     -0.750986   9 H  s         
-    37      0.670482   8 H  s                46     -0.598853  10 C  px        
-    30     -0.591482   6 C  s                48     -0.508217  10 C  pz        
-    31     -0.453782   6 C  px               50     -0.421591  11 H  s         
-
- Vector   20  Occ=0.000000D+00  E= 1.659024D-01
-              MO Center=  2.7D-01,  1.8D-01,  4.2D-02, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.995649   7 H  s                50      0.886222  11 H  s         
-    46      0.718420  10 C  px               39     -0.660363   9 H  s         
-    52     -0.648340  12 H  s                32      0.607761   6 C  py        
-    48     -0.544190  10 C  pz               37     -0.507396   8 H  s         
-     7      0.461254   1 C  px               24      0.370104   5 H  s         
-
- Vector   21  Occ=0.000000D+00  E= 1.711931D-01
-              MO Center= -3.3D-01, -2.1D-01,  7.4D-02, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.999552   4 H  s                37      0.891563   8 H  s         
-     8     -0.885994   1 C  py               24     -0.822998   5 H  s         
-    39     -0.700024   9 H  s                45      0.676216  10 C  s         
-    30     -0.520954   6 C  s                47     -0.507554  10 C  py        
-    20     -0.421196   3 H  s                32     -0.412653   6 C  py        
-
- Vector   22  Occ=0.000000D+00  E= 1.791761D-01
-              MO Center= -8.1D-01, -2.1D-01, -1.3D-01, r^2= 5.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.859612   1 C  s                20     -1.096930   3 H  s         
-    22     -0.962708   4 H  s                45     -0.938050  10 C  s         
-    30     -0.653351   6 C  s                50      0.515458  11 H  s         
-    52      0.505592  12 H  s                37      0.502077   8 H  s         
-    24     -0.474938   5 H  s                35      0.471779   7 H  s         
-
- Vector   23  Occ=0.000000D+00  E= 2.004878D-01
-              MO Center=  6.8D-01,  6.7D-01,  1.1D-01, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.441980  10 C  s                30     -1.300395   6 C  s         
-    52     -1.077727  12 H  s                35      0.914042   7 H  s         
-    50     -0.897418  11 H  s                37      0.741244   8 H  s         
-    48      0.606193  10 C  pz               17     -0.466048   2 C  py        
-    15     -0.405755   2 C  s                39      0.370484   9 H  s         
-
- Vector   24  Occ=0.000000D+00  E= 2.091014D-01
-              MO Center= -9.6D-01, -6.4D-01, -1.7D-01, r^2= 4.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.313341   3 H  s                 9      1.207159   1 C  pz        
-    24     -0.940234   5 H  s                30     -0.727563   6 C  s         
-    22     -0.619686   4 H  s                39     -0.561114   9 H  s         
-    15      0.509110   2 C  s                50      0.439391  11 H  s         
-    35      0.425830   7 H  s                18     -0.399107   2 C  pz        
-
- Vector   25  Occ=0.000000D+00  E= 2.347741D-01
-              MO Center= -4.2D-02, -9.0D-03,  2.4D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.981245   7 H  s                50     -0.915825  11 H  s         
-    22      0.883084   4 H  s                24     -0.819507   5 H  s         
-    46     -0.819390  10 C  px                8     -0.774694   1 C  py        
-    52      0.716098  12 H  s                32      0.602677   6 C  py        
-    37     -0.599209   8 H  s                45     -0.583469  10 C  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.564280D-01
-              MO Center= -4.3D-01,  3.4D-02,  2.9D-02, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.760462   2 C  s                 6     -1.183635   1 C  s         
-     7     -1.086846   1 C  px               47      0.974777  10 C  py        
-    45     -0.915313  10 C  s                16     -0.683735   2 C  px        
-    30     -0.672160   6 C  s                52     -0.526032  12 H  s         
-    46      0.495638  10 C  px                8     -0.440226   1 C  py        
-
- Vector   27  Occ=0.000000D+00  E= 3.380192D-01
-              MO Center=  3.5D-01,  4.6D-02,  3.9D-02, r^2= 4.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.813784   2 C  py               47      1.314959  10 C  py        
-    32     -1.302682   6 C  py               45     -1.246018  10 C  s         
-    16      1.195931   2 C  px               37      1.197322   8 H  s         
-     7      1.166850   1 C  px               35     -1.028914   7 H  s         
-     6      0.991027   1 C  s                31     -0.569787   6 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.054008D-01
-              MO Center=  9.8D-01, -5.0D-01,  2.6D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.924555   6 C  s                16      2.693755   2 C  px        
-    31      2.364937   6 C  px               15      2.281515   2 C  s         
-    17     -1.332638   2 C  py               32     -1.306680   6 C  py        
-     8      0.865665   1 C  py               46     -0.742002  10 C  px        
-     6      0.560362   1 C  s                52      0.553498  12 H  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.494093D-01
-              MO Center= -5.3D-01,  2.6D-01, -8.2D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.615063   1 C  py               47     -0.557025  10 C  py        
-     4     -0.489891   1 C  py               46     -0.453793  10 C  px        
-    42      0.393731  10 C  px               23      0.351728   5 H  s         
-    27     -0.334182   6 C  px               51      0.334267  12 H  s         
-    15     -0.322013   2 C  s                 9     -0.316201   1 C  pz        
-
-
- center of mass
- --------------
- x =   0.02921587 y =  -0.00814034 z =   0.13660743
-
- moments of inertia (a.u.)
- ------------------
-         195.258496118562         -13.851976356463          -6.663640309180
-         -13.851976356463         222.273244218862          42.856338423004
-          -6.663640309180          42.856338423004         369.328853263413
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.206881     -0.062753     -0.062753     -0.081375
-     1   0 1 0      0.013804      0.014452      0.014452     -0.015099
-     1   0 0 1     -0.130507     -1.834270     -1.834270      3.538033
-
-     2   2 0 0    -19.109959    -73.686298    -73.686298    128.262636
-     2   1 1 0      0.340832     -4.796147     -4.796147      9.933126
-     2   1 0 1     -0.313708     -1.885746     -1.885746      3.457784
-     2   0 2 0    -19.327138    -65.320799    -65.320799    111.314460
-     2   0 1 1      0.142458     13.197409     13.197409    -26.252361
-     2   0 0 2    -21.216842    -20.105395    -20.105395     18.993947
-
-
- Parallel integral file used      23 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.422921  -1.319818   0.307774   -0.002300   0.002849  -0.006306
-   2 C       0.160435  -0.063221   0.439174   -0.002705   0.008641  -0.017206
-   3 H      -2.970927  -1.803619  -1.652944   -0.006009  -0.002623  -0.003809
-   4 H      -3.917554  -0.075500   1.032418   -0.002570   0.002017  -0.003107
-   5 H      -2.348041  -3.057875   1.400592    0.005616   0.005238  -0.002055
-   6 C       2.378368  -1.256575   0.570027    0.002246   0.001731  -0.017054
-   7 H       2.505211  -3.203335   1.144381   -0.004025   0.007131   0.003425
-   8 H       4.100787  -0.169555   0.229994    0.000251   0.006870  -0.005130
-   9 H       0.390576   1.383004  -2.395409    0.018415  -0.059117   0.023508
-  10 C       0.173034   2.565509  -0.629453   -0.005096   0.013178   0.008022
-  11 H      -1.482024   3.720228  -0.069765   -0.004137   0.009759   0.019704
-  12 H       1.907102   3.636183  -0.276364    0.000316   0.004327   0.000010
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
- neb: finished bead                     7
- neb: final energy  -156.32463816640436     
- neb: running bead                     8
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    808.2
-   Time prior to 1st pass:    808.2
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214460
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.926D+05 #integrals = 8.815D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1143697
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3623191912 -2.76D+02  1.48D-04  4.81D-05   808.8
- d= 0,ls=0.0,diis     2   -156.3623295672 -1.04D-05  3.22D-05  8.06D-07   809.1
- d= 0,ls=0.0,diis     3   -156.3623296134 -4.62D-08  1.49D-05  9.66D-07   809.4
- d= 0,ls=0.0,diis     4   -156.3623297356 -1.22D-07  3.76D-06  3.69D-08   809.7
- d= 0,ls=0.0,diis     5   -156.3623297393 -3.69D-09  1.48D-06  9.05D-09   810.0
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3623297405 -1.22D-09  2.47D-07  9.44D-11   810.3
- d= 0,ls=0.0,diis     7   -156.3623297406 -1.59D-11  1.04D-07  9.28D-12   810.5
-
-
-         Total DFT energy =     -156.362329740558
-      One electron energy =     -445.884327624459
-           Coulomb energy =      194.215396401442
-    Exchange-Corr. energy =      -24.597489277917
- Nuclear repulsion energy =      119.904090760377
-
- Numeric. integr. density =       31.999983973961
-
-     Total iterative time =      2.4s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009911D+01
-              MO Center=  1.3D+00, -6.5D-01,  3.4D-01, r^2= 3.1D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985167   6 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.083507D-01
-              MO Center=  6.0D-02,  5.3D-02,  3.5D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.339630   2 C  s                45      0.252619  10 C  s         
-     6      0.222019   1 C  s                30      0.186774   6 C  s         
-    11      0.168610   2 C  s                10     -0.162027   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.913302D-01
-              MO Center= -7.4D-01, -1.2D-01,  5.9D-03, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.536403   1 C  s                45     -0.353815  10 C  s         
-     1     -0.175920   1 C  s                 2      0.166585   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.769764D-01
-              MO Center=  5.0D-01,  1.4D-01,  3.0D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.412441   6 C  s                45     -0.401784  10 C  s         
-    26      0.168916   6 C  s                25     -0.161304   6 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.170576D-01
-              MO Center=  3.7D-01, -1.5D-01,  1.2D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.476719   2 C  s                30     -0.285594   6 C  s         
-    45     -0.201360  10 C  s                 6     -0.185533   1 C  s         
-    27     -0.183861   6 C  px               43     -0.156407  10 C  py        
-
- Vector    9  Occ=2.000000D+00  E=-4.525852D-01
-              MO Center=  3.3D-01, -1.2D-01,  1.4D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.247060   6 C  py               34     -0.162123   7 H  s         
-     3     -0.160522   1 C  px               32      0.154914   6 C  py        
-
- Vector   10  Occ=2.000000D+00  E=-4.439490D-01
-              MO Center=  7.8D-02, -8.5D-03,  9.4D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.202487   1 C  py               27      0.197125   6 C  px        
-    12     -0.161173   2 C  px               42     -0.161522  10 C  px        
-    43     -0.154926  10 C  py               23     -0.152589   5 H  s         
-    51     -0.151244  12 H  s         
-
- Vector   11  Occ=2.000000D+00  E=-4.353216D-01
-              MO Center= -4.3D-01,  3.7D-01, -2.2D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.248094  10 C  pz               38     -0.178049   9 H  s         
-    48      0.176315  10 C  pz                5      0.167060   1 C  pz        
-    39     -0.159501   9 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.869449D-01
-              MO Center= -9.2D-01,  8.6D-03, -2.5D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.310636   1 C  pz                9      0.248088   1 C  pz        
-    19     -0.209002   3 H  s                20     -0.196715   3 H  s         
-    44     -0.191110  10 C  pz               48     -0.151963  10 C  pz        
-
- Vector   13  Occ=2.000000D+00  E=-3.719514D-01
-              MO Center= -3.2D-01, -3.7D-01,  2.5D-01, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.221399   1 C  py               27     -0.202202   6 C  px        
-     3     -0.188196   1 C  px                8      0.178612   1 C  py        
-    23     -0.173293   5 H  s                21      0.168968   4 H  s         
-    22      0.165758   4 H  s                24     -0.160082   5 H  s         
-    36     -0.154508   8 H  s                37     -0.152547   8 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.613616D-01
-              MO Center=  7.7D-02,  7.3D-01, -8.8D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.275705  10 C  px               12     -0.238230   2 C  px        
-    46      0.227444  10 C  px               51      0.184831  12 H  s         
-    52      0.184780  12 H  s                 3      0.175475   1 C  px        
-    27      0.163730   6 C  px               50     -0.159385  11 H  s         
-    49     -0.151200  11 H  s         
-
- Vector   15  Occ=2.000000D+00  E=-3.304787D-01
-              MO Center=  1.9D-01, -4.5D-02,  8.4D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.279201   2 C  py               43     -0.235787  10 C  py        
-    17      0.192408   2 C  py               47     -0.181786  10 C  py        
-     4     -0.171762   1 C  py               28     -0.167999   6 C  py        
-    35      0.164033   7 H  s                44      0.158576  10 C  pz        
-     3     -0.154970   1 C  px        
-
- Vector   16  Occ=2.000000D+00  E=-2.377681D-01
-              MO Center=  5.7D-01, -2.7D-01,  1.9D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.366576   6 C  pz               29      0.338898   6 C  pz        
-    18      0.316655   2 C  pz               14      0.299057   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.288371D-02
-              MO Center=  4.4D-01, -2.7D-01,  1.7D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.606432   6 C  pz               18      0.583965   2 C  pz        
-    20      0.400053   3 H  s                14      0.358898   2 C  pz        
-    39      0.348126   9 H  s                29     -0.316575   6 C  pz        
-    17      0.177164   2 C  py               32     -0.168287   6 C  py        
-     6     -0.159707   1 C  s                 9      0.152787   1 C  pz        
-
- Vector   18  Occ=0.000000D+00  E= 1.170999D-01
-              MO Center= -3.4D-01,  2.6D-01, -1.0D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.248155   1 C  s                45      1.174757  10 C  s         
-    22     -0.725100   4 H  s                50     -0.655284  11 H  s         
-    39     -0.626478   9 H  s                52     -0.625385  12 H  s         
-    24     -0.615691   5 H  s                30      0.601220   6 C  s         
-    20     -0.581442   3 H  s                37     -0.566275   8 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.584962D-01
-              MO Center=  1.8D-02,  5.1D-01, -2.6D-02, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.928034  12 H  s                46     -0.811668  10 C  px        
-    37      0.698131   8 H  s                50     -0.701564  11 H  s         
-    24      0.685987   5 H  s                22     -0.659762   4 H  s         
-    39     -0.590168   9 H  s                30     -0.509595   6 C  s         
-     7     -0.491324   1 C  px                8      0.468301   1 C  py        
-
- Vector   20  Occ=0.000000D+00  E= 1.689538D-01
-              MO Center=  3.5D-01, -6.2D-01,  3.1D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.149783   7 H  s                32      0.772173   6 C  py        
-    24      0.741226   5 H  s                37     -0.725462   8 H  s         
-     8      0.656271   1 C  py               50      0.467818  11 H  s         
-    22     -0.401162   4 H  s                52     -0.358792  12 H  s         
-     6      0.348782   1 C  s                48     -0.337266  10 C  pz        
-
- Vector   21  Occ=0.000000D+00  E= 1.796822D-01
-              MO Center=  2.8D-03, -1.6D-01, -1.9D-01, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.062162   6 C  s                37     -0.857324   8 H  s         
-    20      0.797900   3 H  s                39      0.721436   9 H  s         
-    24      0.687054   5 H  s                 6     -0.675161   1 C  s         
-    50     -0.621820  11 H  s                 8      0.565329   1 C  py        
-    35     -0.546117   7 H  s                22     -0.516408   4 H  s         
-
- Vector   22  Occ=0.000000D+00  E= 1.835237D-01
-              MO Center= -7.7D-01,  3.3D-01, -3.4D-01, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.724188   1 C  s                45     -1.595459  10 C  s         
-    39      1.043228   9 H  s                22     -0.887697   4 H  s         
-    20     -0.757821   3 H  s                24     -0.679578   5 H  s         
-    52      0.670271  12 H  s                50      0.529891  11 H  s         
-    48      0.391828  10 C  pz                7     -0.277354   1 C  px        
-
- Vector   23  Occ=0.000000D+00  E= 2.029770D-01
-              MO Center= -5.4D-03, -1.8D-01,  1.3D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.355315   6 C  s                35     -0.878471   7 H  s         
-    45     -0.818206  10 C  s                20     -0.808858   3 H  s         
-     9     -0.798512   1 C  pz               22      0.698073   4 H  s         
-    37     -0.679305   8 H  s                52      0.629460  12 H  s         
-    50      0.591407  11 H  s                48     -0.509647  10 C  pz        
-
- Vector   24  Occ=0.000000D+00  E= 2.082228D-01
-              MO Center= -7.6D-01,  5.1D-01, -3.9D-01, r^2= 4.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.021316   3 H  s                50      1.004600  11 H  s         
-    39     -0.982656   9 H  s                 9      0.879670   1 C  pz        
-    48     -0.855892  10 C  pz               22     -0.641787   4 H  s         
-    45     -0.551134  10 C  s                52      0.515119  12 H  s         
-    24     -0.484946   5 H  s                47     -0.425203  10 C  py        
-
- Vector   25  Occ=0.000000D+00  E= 2.327502D-01
-              MO Center=  4.1D-02,  5.0D-02,  2.3D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.949968   5 H  s                52     -0.936833  12 H  s         
-    35     -0.850668   7 H  s                46      0.848467  10 C  px        
-     8      0.796636   1 C  py               22     -0.785647   4 H  s         
-    50      0.760210  11 H  s                15     -0.640964   2 C  s         
-    37      0.639777   8 H  s                45      0.583013  10 C  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.569221D-01
-              MO Center= -3.5D-01,  8.4D-02, -5.4D-02, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.807527   2 C  s                 6     -1.126904   1 C  s         
-     7     -1.055634   1 C  px               45     -1.021757  10 C  s         
-    47      1.000262  10 C  py               30     -0.738444   6 C  s         
-    16     -0.638251   2 C  px               52     -0.459279  12 H  s         
-    46      0.452704  10 C  px                8     -0.449226   1 C  py        
-
- Vector   27  Occ=0.000000D+00  E= 3.437079D-01
-              MO Center=  2.8D-01,  3.3D-02,  3.8D-02, r^2= 4.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.856277   2 C  py               32     -1.301152   6 C  py        
-    47      1.267703  10 C  py               16      1.235757   2 C  px        
-     7      1.225268   1 C  px               37      1.181277   8 H  s         
-    45     -1.175783  10 C  s                35     -1.039966   7 H  s         
-     6      1.026722   1 C  s                31     -0.589146   6 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.186231D-01
-              MO Center=  1.0D+00, -5.1D-01,  2.9D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.935755   6 C  s                16      2.726461   2 C  px        
-    31      2.442329   6 C  px               15      2.284985   2 C  s         
-    17     -1.361095   2 C  py               32     -1.323942   6 C  py        
-     8      0.906883   1 C  py               46     -0.767327  10 C  px        
-    52      0.583427  12 H  s                 6      0.555956   1 C  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.525802D-01
-              MO Center= -4.5D-01,  1.6D-01, -3.7D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.579754   1 C  py               46     -0.490669  10 C  px        
-     4     -0.465898   1 C  py               47     -0.407926  10 C  py        
-    42      0.400833  10 C  px               27     -0.379848   6 C  px        
-    23      0.370446   5 H  s                51      0.335056  12 H  s         
-     7     -0.292017   1 C  px               31      0.292251   6 C  px        
-
-
- center of mass
- --------------
- x =   0.01707684 y =   0.00718981 z =   0.10480101
-
- moments of inertia (a.u.)
- ------------------
-         200.771469118125         -13.765085709363          -9.300977646529
-         -13.765085709363         225.261173816124          49.457798657776
-          -9.300977646529          49.457798657776         369.796630750207
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.174174      0.212500      0.212500     -0.599175
-     1   0 1 0      0.038696     -0.334907     -0.334907      0.708510
-     1   0 0 1     -0.166650     -1.297705     -1.297705      2.428760
-
-     2   2 0 0    -19.039196    -73.327149    -73.327149    127.615101
-     2   1 1 0      0.242276     -4.734540     -4.734540      9.711357
-     2   1 0 1     -0.184593     -2.629808     -2.629808      5.075022
-     2   0 2 0    -19.179332    -66.120973    -66.120973    113.062615
-     2   0 1 1     -0.253651     15.295757     15.295757    -30.845164
-     2   0 0 2    -20.895089    -21.281498    -21.281498     21.667907
-
-
- Parallel integral file used      23 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.416177  -1.331229   0.307617   -0.001799   0.001557  -0.002761
-   2 C       0.160143  -0.059397   0.358503   -0.000690   0.002424   0.001993
-   3 H      -3.040687  -1.643114  -1.663152   -0.004011  -0.001217  -0.003188
-   4 H      -3.873212  -0.144313   1.190828   -0.002413   0.001745  -0.002442
-   5 H      -2.329430  -3.162145   1.248875    0.002849   0.002411  -0.001555
-   6 C       2.372688  -1.226943   0.637184    0.000801   0.002068  -0.004748
-   7 H       2.512486  -3.203175   1.147491   -0.002233   0.001720  -0.000156
-   8 H       4.101304  -0.168342   0.255757    0.000086   0.005450  -0.005612
-   9 H      -0.046695   2.026579  -2.716572    0.006165  -0.021801   0.009327
-  10 C       0.145603   2.565331  -0.727524    0.000316   0.001603   0.003696
-  11 H      -1.420467   3.728432  -0.030284    0.000595   0.001606   0.005461
-  12 H       1.923978   3.588016  -0.458867    0.000333   0.002435  -0.000013
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
- neb: finished bead                     8
- neb: final energy  -156.36232974055773     
- neb: running bead                     9
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    811.2
-   Time prior to 1st pass:    811.2
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214458
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.914D+05 #integrals = 8.793D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1143687
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3711326180 -2.76D+02  9.69D-05  2.27D-05   811.8
- d= 0,ls=0.0,diis     2   -156.3711381080 -5.49D-06  2.13D-05  4.07D-07   812.1
- d= 0,ls=0.0,diis     3   -156.3711381387 -3.07D-08  1.06D-05  4.41D-07   812.4
- d= 0,ls=0.0,diis     4   -156.3711381947 -5.60D-08  2.41D-06  1.87D-08   812.7
- d= 0,ls=0.0,diis     5   -156.3711381969 -2.19D-09  6.91D-07  2.79D-09   812.9
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3711381973 -3.70D-10  1.16D-07  2.74D-11   813.2
- d= 0,ls=0.0,diis     7   -156.3711381973 -4.21D-12  7.31D-08  3.98D-12   813.5
-
-
-         Total DFT energy =     -156.371138197269
-      One electron energy =     -444.958432564989
-           Coulomb energy =      193.746763362347
-    Exchange-Corr. energy =      -24.590543648665
- Nuclear repulsion energy =      119.431074654038
-
- Numeric. integr. density =       31.999982303906
-
-     Total iterative time =      2.3s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.010114D+01
-              MO Center=  1.3D+00, -6.5D-01,  3.4D-01, r^2= 3.2D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985102   6 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.042568D-01
-              MO Center=  4.9D-02,  1.8D-02,  2.2D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.333392   2 C  s                45      0.244362  10 C  s         
-     6      0.233540   1 C  s                30      0.196793   6 C  s         
-    11      0.171083   2 C  s                10     -0.162038   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.901389D-01
-              MO Center= -6.7D-01,  6.1D-02, -7.0D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.508245   1 C  s                45     -0.405269  10 C  s         
-     1     -0.166657   1 C  s                 2      0.157757   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.784401D-01
-              MO Center=  4.3D-01,  3.7D-02,  3.8D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.414003   6 C  s                45     -0.362136  10 C  s         
-     6     -0.210083   1 C  s                26      0.171163   6 C  s         
-    25     -0.162640   6 C  s                12      0.157046   2 C  px        
-
- Vector    8  Occ=2.000000D+00  E=-5.188712D-01
-              MO Center=  3.9D-01, -1.8D-01,  1.1D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468740   2 C  s                30     -0.284169   6 C  s         
-    45     -0.190879  10 C  s                 6     -0.185486   1 C  s         
-    27     -0.184162   6 C  px               43     -0.154236  10 C  py        
-
- Vector    9  Occ=2.000000D+00  E=-4.520557D-01
-              MO Center=  4.1D-01, -2.0D-01,  1.3D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.250140   6 C  py                3     -0.173361   1 C  px        
-    34     -0.160987   7 H  s                32      0.159881   6 C  py        
-    13      0.151777   2 C  py        
-
- Vector   10  Occ=2.000000D+00  E=-4.432831D-01
-              MO Center=  7.7D-02, -6.4D-02,  7.5D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.216917   1 C  py               27      0.205434   6 C  px        
-    12     -0.175952   2 C  px               42     -0.169705  10 C  px        
-     8      0.156326   1 C  py               23     -0.155281   5 H  s         
-
- Vector   11  Occ=2.000000D+00  E=-4.315473D-01
-              MO Center= -6.1D-01,  4.2D-01, -2.4D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.243975  10 C  pz                5      0.216838   1 C  pz        
-    48      0.178748  10 C  pz                9      0.159017   1 C  pz        
-    38     -0.158450   9 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.846008D-01
-              MO Center= -8.9D-01,  3.0D-01, -2.8D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.284559   1 C  pz               44     -0.240255  10 C  pz        
-     9      0.227723   1 C  pz               48     -0.191841  10 C  pz        
-    19     -0.183660   3 H  s                20     -0.169564   3 H  s         
-    38      0.165041   9 H  s         
-
- Vector   13  Occ=2.000000D+00  E=-3.702859D-01
-              MO Center= -2.9D-01, -3.4D-01,  1.7D-01, r^2= 3.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.230214   1 C  py               23     -0.191907   5 H  s         
-     8      0.185153   1 C  py               24     -0.180576   5 H  s         
-    42      0.174076  10 C  px               27     -0.172157   6 C  px        
-     3     -0.158468   1 C  px        
-
- Vector   14  Occ=2.000000D+00  E=-3.638187D-01
-              MO Center=  8.3D-02,  5.7D-01, -1.1D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.259486  10 C  px               12      0.241038   2 C  px        
-    46     -0.216466  10 C  px                3     -0.182814   1 C  px        
-    27     -0.182372   6 C  px               51     -0.162693  12 H  s         
-    52     -0.158035  12 H  s                16      0.151403   2 C  px        
-
- Vector   15  Occ=2.000000D+00  E=-3.334736D-01
-              MO Center=  2.1D-01, -9.3D-02,  7.5D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.259731   2 C  py               43     -0.242017  10 C  py        
-    47     -0.187570  10 C  py                3     -0.182325   1 C  px        
-    17      0.178254   2 C  py                4     -0.167186   1 C  py        
-    28     -0.163002   6 C  py               35      0.158351   7 H  s         
-
- Vector   16  Occ=2.000000D+00  E=-2.409289D-01
-              MO Center=  5.5D-01, -2.7D-01,  1.7D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.364909   6 C  pz               29      0.336845   6 C  pz        
-    18      0.303355   2 C  pz               14      0.294842   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.519109D-02
-              MO Center=  4.6D-01, -2.5D-01,  1.5D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.611793   6 C  pz               18      0.581256   2 C  pz        
-    14      0.356942   2 C  pz               20      0.332958   3 H  s         
-    29     -0.325003   6 C  pz               39      0.309944   9 H  s         
-    22     -0.204142   4 H  s                17      0.195622   2 C  py        
-    50     -0.186173  11 H  s                32     -0.184631   6 C  py        
-
- Vector   18  Occ=0.000000D+00  E= 1.186392D-01
-              MO Center= -3.0D-01,  2.0D-01, -8.7D-02, r^2= 6.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.256107   1 C  s                45      1.198332  10 C  s         
-    52     -0.675850  12 H  s                22     -0.670108   4 H  s         
-    24     -0.660818   5 H  s                30      0.650056   6 C  s         
-    50     -0.633614  11 H  s                20     -0.613778   3 H  s         
-    39     -0.604054   9 H  s                37     -0.559046   8 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.577857D-01
-              MO Center= -1.6D-01,  4.1D-01, -8.1D-02, r^2= 5.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    52     -0.872330  12 H  s                46      0.825964  10 C  px        
-    22      0.691585   4 H  s                50      0.691977  11 H  s         
-    24     -0.688474   5 H  s                39      0.620401   9 H  s         
-    37     -0.615032   8 H  s                20      0.532932   3 H  s         
-     8     -0.518666   1 C  py                7      0.496392   1 C  px        
-
- Vector   20  Occ=0.000000D+00  E= 1.672802D-01
-              MO Center=  4.1D-01, -5.5D-01,  2.6D-01, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.063877   7 H  s                37     -0.850591   8 H  s         
-    32      0.749676   6 C  py               24      0.677920   5 H  s         
-     8      0.640774   1 C  py                6      0.476370   1 C  s         
-    45     -0.458095  10 C  s                22     -0.426188   4 H  s         
-    50      0.396208  11 H  s                52     -0.386072  12 H  s         
-
- Vector   21  Occ=0.000000D+00  E= 1.835212D-01
-              MO Center= -7.8D-01,  2.0D-01, -2.4D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.741367   1 C  s                45     -1.552309  10 C  s         
-    24     -0.893887   5 H  s                20     -0.839279   3 H  s         
-    39      0.819644   9 H  s                50      0.731873  11 H  s         
-    22     -0.677050   4 H  s                52      0.665703  12 H  s         
-    47     -0.290542  10 C  py               37      0.260666   8 H  s         
-
- Vector   22  Occ=0.000000D+00  E= 1.876625D-01
-              MO Center=  2.9D-01, -9.2D-03, -1.9D-01, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.273920   6 C  s                39      0.848582   9 H  s         
-    37     -0.822216   8 H  s                45     -0.818556  10 C  s         
-    35     -0.769565   7 H  s                22     -0.582827   4 H  s         
-    48      0.583398  10 C  pz               52      0.585633  12 H  s         
-    20      0.557932   3 H  s                24      0.501158   5 H  s         
-
- Vector   23  Occ=0.000000D+00  E= 2.004145D-01
-              MO Center= -3.5D-01, -2.4D-01,  1.4D-01, r^2= 5.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.217061   6 C  s                 9     -0.920966   1 C  pz        
-    20     -0.902323   3 H  s                22      0.876181   4 H  s         
-    35     -0.771098   7 H  s                37     -0.603263   8 H  s         
-    45     -0.601983  10 C  s                50      0.564856  11 H  s         
-    48     -0.520202  10 C  pz               52      0.476465  12 H  s         
-
- Vector   24  Occ=0.000000D+00  E= 2.057675D-01
-              MO Center= -7.8D-01,  7.7D-01, -3.8D-01, r^2= 4.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50     -1.122153  11 H  s                39      1.062974   9 H  s         
-    48      0.962730  10 C  pz               20     -0.885063   3 H  s         
-    22      0.775368   4 H  s                 9     -0.752547   1 C  pz        
-    47      0.420470  10 C  py               45      0.326880  10 C  s         
-    30     -0.311113   6 C  s                52     -0.305097  12 H  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.344206D-01
-              MO Center=  1.6D-01,  4.6D-02,  1.2D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    52     -1.046313  12 H  s                24      1.006617   5 H  s         
-    46      0.868349  10 C  px               35     -0.760980   7 H  s         
-     8      0.751575   1 C  py               37      0.711560   8 H  s         
-    22     -0.630592   4 H  s                50      0.569706  11 H  s         
-    45      0.512568  10 C  s                32     -0.508594   6 C  py        
-
- Vector   26  Occ=0.000000D+00  E= 2.516347D-01
-              MO Center= -3.4D-01,  1.1D-01, -7.5D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.825023   2 C  s                 6     -1.113909   1 C  s         
-    45     -1.030729  10 C  s                 7     -0.996280   1 C  px        
-    47      0.995022  10 C  py               30     -0.732982   6 C  s         
-    16     -0.631846   2 C  px                8     -0.515686   1 C  py        
-    46      0.345388  10 C  px               52     -0.312546  12 H  s         
-
- Vector   27  Occ=0.000000D+00  E= 3.447080D-01
-              MO Center=  2.3D-01, -2.0D-02,  3.9D-02, r^2= 4.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.905475   2 C  py               32     -1.281028   6 C  py        
-     7      1.270722   1 C  px               47      1.245043  10 C  py        
-    16      1.224642   2 C  px               37      1.145958   8 H  s         
-    45     -1.143628  10 C  s                 6      1.076036   1 C  s         
-    35     -1.074988   7 H  s                31     -0.654717   6 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.302664D-01
-              MO Center=  1.0D+00, -5.2D-01,  2.8D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.892843   6 C  s                16      2.688427   2 C  px        
-    31      2.479943   6 C  px               15      2.300558   2 C  s         
-    17     -1.382533   2 C  py               32     -1.315503   6 C  py        
-     8      0.917231   1 C  py               46     -0.792238  10 C  px        
-    52      0.626995  12 H  s                18      0.616945   2 C  pz        
-
- Vector   29  Occ=0.000000D+00  E= 6.506624D-01
-              MO Center= -4.6D-01,  2.1D-01, -8.9D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.613866   1 C  py               46     -0.570090  10 C  px        
-     4     -0.483086   1 C  py               42      0.440602  10 C  px        
-    23      0.372373   5 H  s                51      0.348450  12 H  s         
-    27     -0.341095   6 C  px               47     -0.335784  10 C  py        
-    43      0.272104  10 C  py               15     -0.261570   2 C  s         
-
-
- center of mass
- --------------
- x =   0.01715511 y =   0.01117595 z =   0.04604434
-
- moments of inertia (a.u.)
- ------------------
-         207.546581613402         -12.953155695478         -11.175694813820
-         -12.953155695478         225.187475101316          54.008805622202
-         -11.175694813820          54.008805622202         372.009969929783
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.172325      0.246520      0.246520     -0.665366
-     1   0 1 0      0.060999     -0.443341     -0.443341      0.947681
-     1   0 0 1     -0.115455     -0.457353     -0.457353      0.799252
-
-     2   2 0 0    -19.014539    -72.615328    -72.615328    126.216118
-     2   1 1 0      0.183709     -4.472679     -4.472679      9.129068
-     2   1 0 1     -0.022207     -3.233951     -3.233951      6.445694
-     2   0 2 0    -19.123534    -67.676868    -67.676868    116.230202
-     2   0 1 1     -0.456753     16.746913     16.746913    -33.950579
-     2   0 0 2    -20.777420    -21.936407    -21.936407     23.095395
-
-
- Parallel integral file used      21 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.386237  -1.361220   0.281140   -0.001223   0.000651  -0.000722
-   2 C       0.175846  -0.067749   0.199372   -0.000121   0.000863   0.003259
-   3 H      -3.164615  -1.525673  -1.644495   -0.001743  -0.000415  -0.001549
-   4 H      -3.753647  -0.252486   1.382714   -0.001655   0.000972  -0.000951
-   5 H      -2.239780  -3.259457   1.081939    0.000862   0.000526  -0.000870
-   6 C       2.371519  -1.221831   0.642002    0.000796   0.000893  -0.000602
-   7 H       2.476421  -3.189249   1.210439   -0.001013  -0.000129  -0.000865
-   8 H       4.136596  -0.204733   0.353353    0.000186   0.003114  -0.003156
-   9 H      -0.433448   2.413395  -2.815883    0.001419  -0.007695   0.002190
-  10 C       0.113074   2.595611  -0.824204    0.000986  -0.000440   0.002027
-  11 H      -1.289044   3.767526   0.151738    0.000760   0.000209   0.000778
-  12 H       1.956945   3.529492  -0.710418    0.000746   0.001452   0.000461
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
- neb: finished bead                     9
- neb: final energy  -156.37113819726918     
- neb: sum0,sum0_old=   5.0369061681855731E-002   6.2672879355121225E-002                    1 T  0.10000000000000002     
-
- neb: Path Energy #                    4
- ----------------------------
- neb:                     1  -156.37324321788495     
- neb:                     2  -156.37116939073667     
- neb:                     3  -156.36253350022304     
- neb:                     4  -156.32643689086768     
- neb:                     5  -156.23232467159761     
- neb:                     6  -156.23014133771511     
- neb:                     7  -156.32463816640436     
- neb:                     8  -156.36232974055773     
- neb:                     9  -156.37113819726918     
- neb:                    10  -156.37318706516635     
-
-
- XYZ FILE for bead_list:bead_list                                         
- ------------------------------------------
-                   12
- energy=  -156.37324321788495     
-C          -1.300280   -0.634751    0.116911
-C           0.005174    0.129343    0.001902
-H          -1.454897   -1.265552   -0.768832
-H          -2.152852    0.043728    0.214701
-H          -1.280033   -1.299489    0.991016
-C           1.245583   -0.732863   -0.136895
-H           1.348056   -1.399920    0.729643
-H           2.149766   -0.122068   -0.215375
-H           1.173544   -1.367715   -1.030273
-C           0.058497    1.462640    0.021371
-H          -0.837380    2.067801    0.121336
-H           0.999949    1.996997   -0.061952
-                   12
- energy=  -156.37116939073667     
-C          -1.297174   -0.658415    0.143861
-C          -0.006429    0.134982    0.084554
-H          -1.454033   -1.191672   -0.807122
-H          -2.154094   -0.003680    0.315946
-H          -1.256770   -1.423247    0.930591
-C           1.230106   -0.708202   -0.106048
-H           1.296517   -1.514023    0.633388
-H           2.147944   -0.114104   -0.064159
-H           1.136214   -1.151055   -1.103607
-C           0.058845    1.464240    0.018268
-H          -0.826404    2.088931    0.059259
-H           1.021344    1.950023   -0.125184
-                   12
- energy=  -156.36253350022304     
-C          -1.295088   -0.676556    0.161467
-C          -0.018420    0.144693    0.165858
-H          -1.473762   -1.107290   -0.840971
-H          -2.148284   -0.049636    0.419198
-H          -1.228777   -1.528442    0.851416
-C           1.218908   -0.674563   -0.066998
-H           1.256882   -1.587779    0.538383
-H           2.148069   -0.113849    0.069561
-H           1.066148   -0.866321   -1.132755
-C           0.057305    1.465374    0.015668
-H          -0.818507    2.100247    0.024199
-H           1.034840    1.913068   -0.167262
-                   12
- energy=  -156.32643689086768     
-C          -1.290767   -0.684585    0.160972
-C          -0.024302    0.156489    0.205148
-H          -1.527424   -1.032415   -0.863658
-H          -2.117510   -0.072092    0.511807
-H          -1.196403   -1.589563    0.776385
-C           1.222528   -0.647153   -0.030187
-H           1.243612   -1.616772    0.506989
-H           2.155722   -0.108539    0.161801
-H           0.885353   -0.465455   -1.088753
-C           0.051342    1.468630   -0.021981
-H          -0.820640    2.096691    0.023242
-H           1.036579    1.912160   -0.184219
-                   12
- energy=  -156.23232467159761     
-C          -1.290560   -0.688734    0.157387
-C           0.010873    0.114727    0.146015
-H          -1.581142   -1.015918   -0.853801
-H          -2.083981   -0.052296    0.547596
-H          -1.198074   -1.589549    0.774743
-C           1.253789   -0.675215    0.063814
-H           1.265393   -1.655492    0.573070
-H           2.177571   -0.107485    0.157287
-H           0.593852   -0.084625   -1.078529
-C           0.051103    1.459391   -0.110973
-H          -0.823610    2.061970    0.027205
-H           1.030667    1.930500   -0.178550
-                   12
- energy=  -156.23014133771511     
-C          -1.285601   -0.697234    0.158568
-C           0.073786    0.004932    0.158983
-H          -1.587101   -1.005296   -0.854949
-H          -2.073629   -0.041384    0.545207
-H          -1.213194   -1.592017    0.776063
-C           1.261520   -0.680533    0.212573
-H           1.294629   -1.679449    0.600227
-H           2.179376   -0.100138    0.130300
-H           0.373436    0.302691   -1.135266
-C           0.069768    1.420242   -0.249822
-H          -0.816637    2.019898    0.012872
-H           1.019866    1.940432   -0.153347
-                   12
- energy=  -156.32463816640436     
-C          -1.282154   -0.698418    0.162867
-C           0.084899   -0.033455    0.232401
-H          -1.572146   -0.954434   -0.874700
-H          -2.073079   -0.039953    0.546332
-H          -1.242529   -1.618157    0.741161
-C           1.258578   -0.664950    0.301645
-H           1.325700   -1.695131    0.605580
-H           2.170042   -0.089725    0.121708
-H           0.206684    0.731854   -1.267595
-C           0.091565    1.357608   -0.333092
-H          -0.784253    1.968659   -0.036918
-H           1.009195    1.924185   -0.146245
-                   12
- energy=  -156.36232974055773     
-C          -1.278585   -0.704456    0.162784
-C           0.084744   -0.031431    0.189712
-H          -1.609062   -0.869498   -0.880102
-H          -2.049615   -0.076367    0.630159
-H          -1.232681   -1.673334    0.660876
-C           1.255572   -0.649270    0.337183
-H           1.329550   -1.695047    0.607226
-H           2.170316   -0.089083    0.135341
-H          -0.024710    1.072419   -1.437548
-C           0.077050    1.357514   -0.384989
-H          -0.751678    1.973000   -0.016026
-H           1.018125    1.898695   -0.242822
-                   12
- energy=  -156.37113819726918     
-C          -1.262742   -0.720326    0.148773
-C           0.093054   -0.035851    0.105503
-H          -1.674641   -0.807351   -0.870229
-H          -1.986344   -0.133610    0.731701
-H          -1.185240   -1.724830    0.572537
-C           1.254953   -0.646565    0.339733
-H           1.310465   -1.687677    0.640536
-H           2.188992   -0.108340    0.186986
-H          -0.229371    1.277113   -1.490100
-C           0.059836    1.373537   -0.436150
-H          -0.682133    1.993688    0.080296
-H           1.035570    1.867726   -0.375937
-                   12
- energy=  -156.37318706516635     
-C          -1.243162   -0.741046    0.129202
-C           0.103882   -0.041990    0.021709
-H          -1.744537   -0.764197   -0.850658
-H          -1.902981   -0.197267    0.822613
-H          -1.133470   -1.770882    0.487565
-C           1.252389   -0.644960    0.342810
-H           1.276601   -1.672745    0.698321
-H           2.209763   -0.132513    0.261731
-H          -0.401488    1.431839   -1.480581
-C           0.050010    1.392581   -0.477357
-H          -0.574854    2.007810    0.188115
-H           1.051000    1.838961   -0.526409
-
- neb: imax,Gmax=                   98  0.10917173578041085     
-      
-     NEB Method
-     algorithm      =         0
-     maxiter        =        10
-     nbeads         =        10
-     nhist          =        10
-     natoms         =        12
-     stepsize       = 0.100E+00
-     trust          = 0.100E+00
-     kbeads         = 0.100E+01
-     Gmax tolerance = 0.450E-03
-     Grms tolerance = 0.300E-03
-     Xmax tolerance = 0.180E-03
-     Xrms tolerance = 0.120E-03
-      
-
-     Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
-     ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb    4    -156.323706    -156.232325    -156.373243    -156.230141  1.09172  0.00623  0.00169  0.06520  12019.9
-                                                                    
-
- neb: iteration #                    5                    5
- neb: using fixed point
- neb: |<s|s>|,<g|s>=   7.1921809421070931E-002  0.14378353694561713     
- neb: running internal beads
- neb: running bead                     2
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    814.2
-   Time prior to 1st pass:    814.2
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214458
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.917D+05 #integrals = 8.764D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1143687
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3710806081 -2.76D+02  9.70D-05  2.40D-05   814.9
- d= 0,ls=0.0,diis     2   -156.3710857057 -5.10D-06  3.71D-05  1.85D-06   815.2
- d= 0,ls=0.0,diis     3   -156.3710857302 -2.45D-08  2.02D-05  1.87D-06   815.5
- d= 0,ls=0.0,diis     4   -156.3710859617 -2.31D-07  4.01D-06  7.47D-08   815.8
- d= 0,ls=0.0,diis     5   -156.3710859714 -9.71D-09  6.64D-07  1.99D-09   816.1
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3710859717 -2.62D-10  1.78D-07  7.29D-11   816.4
- d= 0,ls=0.0,diis     7   -156.3710859717 -9.55D-12  9.91D-08  6.26D-12   816.7
-
-
-         Total DFT energy =     -156.371085971685
-      One electron energy =     -445.286675958801
-           Coulomb energy =      193.914625950385
-    Exchange-Corr. energy =      -24.598013858569
- Nuclear repulsion energy =      119.598977895300
-
- Numeric. integr. density =       31.999982244687
-
-     Total iterative time =      2.5s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.010060D+01
-              MO Center=  5.9D-02,  1.5D+00,  1.8D-02, r^2= 3.2D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985092  10 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.050730D-01
-              MO Center=  2.5D-02,  4.9D-02,  2.3D-02, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.332969   2 C  s                30      0.244353   6 C  s         
-     6      0.234329   1 C  s                45      0.195671  10 C  s         
-    11      0.171060   2 C  s                10     -0.162074   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.906722D-01
-              MO Center= -2.8D-01, -5.9D-01,  3.5D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.505891   1 C  s                30     -0.409151   6 C  s         
-     1     -0.165858   1 C  s                 2      0.156934   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.788615D-01
-              MO Center=  2.3D-01,  3.7D-01, -5.2D-03, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.414605  10 C  s                30     -0.357590   6 C  s         
-     6     -0.213941   1 C  s                13      0.196588   2 C  py        
-    41      0.171635  10 C  s                40     -0.163104  10 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.190228D-01
-              MO Center=  2.0D-02,  4.5D-01,  1.7D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468896   2 C  s                45     -0.283620  10 C  s         
-    43     -0.209124  10 C  py               30     -0.190443   6 C  s         
-     6     -0.186692   1 C  s         
-
- Vector    9  Occ=2.000000D+00  E=-4.524684D-01
-              MO Center=  1.8D-02,  4.8D-01,  3.4D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.271282  10 C  px               12      0.205441   2 C  px        
-    28      0.184059   6 C  py               46      0.175336  10 C  px        
-    49     -0.160053  11 H  s                 4     -0.155200   1 C  py        
-
- Vector   10  Occ=2.000000D+00  E=-4.437968D-01
-              MO Center= -3.9D-02,  1.3D-01,  5.3D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.226895   2 C  py               43     -0.210476  10 C  py        
-    27      0.206808   6 C  px                3     -0.183642   1 C  px        
-    21      0.155676   4 H  s                17      0.152257   2 C  py        
-
- Vector   11  Occ=2.000000D+00  E=-4.322047D-01
-              MO Center=  5.7D-02, -7.6D-01, -5.4D-02, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.260853   6 C  pz                5      0.235708   1 C  pz        
-    33      0.190837   6 C  pz                9      0.172528   1 C  pz        
-    14      0.158038   2 C  pz               38     -0.158641   9 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.849456D-01
-              MO Center= -1.9D-01, -9.4D-01, -8.7D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.293115   1 C  pz               29     -0.261645   6 C  pz        
-     9      0.234542   1 C  pz               33     -0.209627   6 C  pz        
-    19     -0.184659   3 H  s                20     -0.170124   3 H  s         
-    38      0.164968   9 H  s         
-
- Vector   13  Occ=2.000000D+00  E=-3.703870D-01
-              MO Center= -4.5D-01, -1.8D-02,  1.3D-01, r^2= 3.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.263129   1 C  py                8      0.207965   1 C  py        
-    42      0.197531  10 C  px               21      0.190685   4 H  s         
-    22      0.178974   4 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.641259D-01
-              MO Center=  5.1D-01, -2.2D-01,  2.4D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28     -0.273674   6 C  py               13      0.261847   2 C  py        
-    43     -0.236868  10 C  py               32     -0.221096   6 C  py        
-    17      0.164865   2 C  py               36     -0.160976   8 H  s         
-     4     -0.155732   1 C  py               37     -0.155852   8 H  s         
-
- Vector   15  Occ=2.000000D+00  E=-3.335813D-01
-              MO Center=  8.6D-03,  2.5D-01,  2.8D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.294362   2 C  px                3     -0.239830   1 C  px        
-    27     -0.231590   6 C  px               16      0.203239   2 C  px        
-     7     -0.193408   1 C  px               31     -0.183197   6 C  px        
-    42     -0.180245  10 C  px               50      0.157667  11 H  s         
-    46     -0.153331  10 C  px        
-
- Vector   16  Occ=2.000000D+00  E=-2.408826D-01
-              MO Center=  2.4D-02,  6.4D-01,  3.2D-02, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.375857  10 C  pz               44      0.348021  10 C  pz        
-    18      0.313245   2 C  pz               14      0.309093   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.552463D-02
-              MO Center=  4.4D-04,  5.6D-01,  3.1D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.635165  10 C  pz               18      0.616138   2 C  pz        
-    14      0.373683   2 C  pz               44     -0.339119  10 C  pz        
-    20      0.335689   3 H  s                39      0.310677   9 H  s         
-    24     -0.203213   5 H  s                35     -0.187356   7 H  s         
-
- Vector   18  Occ=0.000000D+00  E= 1.189398D-01
-              MO Center=  1.3D-02, -3.5D-01,  6.6D-03, r^2= 6.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.257949   1 C  s                30      1.199551   6 C  s         
-    24     -0.672678   5 H  s                37     -0.675878   8 H  s         
-    22     -0.660860   4 H  s                45      0.650327  10 C  s         
-    35     -0.634718   7 H  s                20     -0.615224   3 H  s         
-    39     -0.604378   9 H  s                52     -0.559444  12 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.581794D-01
-              MO Center=  2.6D-01, -3.4D-01,  4.7D-02, r^2= 5.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.871967   8 H  s                 8     -0.727470   1 C  py        
-    32     -0.722688   6 C  py               35     -0.700444   7 H  s         
-    22      0.691738   4 H  s                24     -0.693661   5 H  s         
-    39     -0.614008   9 H  s                52      0.616120  12 H  s         
-    20     -0.536400   3 H  s                45     -0.455909  10 C  s         
-
- Vector   20  Occ=0.000000D+00  E= 1.679308D-01
-              MO Center= -2.9D-01,  7.1D-01,  7.8D-02, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.069635  11 H  s                52     -0.857243  12 H  s         
-    46      0.826204  10 C  px               22      0.686280   4 H  s         
-     7      0.638954   1 C  px               31      0.480855   6 C  px        
-     6      0.455065   1 C  s                30     -0.446936   6 C  s         
-    24     -0.427368   5 H  s                37     -0.397713   8 H  s         
-
- Vector   21  Occ=0.000000D+00  E= 1.842253D-01
-              MO Center= -2.6D-01, -7.8D-01, -7.1D-02, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.764545   1 C  s                30     -1.531961   6 C  s         
-    22     -0.909515   4 H  s                20     -0.871810   3 H  s         
-    39      0.779326   9 H  s                35      0.766325   7 H  s         
-    24     -0.650478   5 H  s                37      0.639043   8 H  s         
-     7     -0.328433   1 C  px               16      0.297318   2 C  px        
-
- Vector   22  Occ=0.000000D+00  E= 1.881213D-01
-              MO Center=  1.8D-01,  1.6D-01, -2.3D-01, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.242325  10 C  s                39      0.892452   9 H  s         
-    30     -0.886925   6 C  s                52     -0.791017  12 H  s         
-    50     -0.766303  11 H  s                33      0.673064   6 C  pz        
-    24     -0.641617   5 H  s                37      0.608614   8 H  s         
-     9      0.574047   1 C  pz               20      0.545537   3 H  s         
-
- Vector   23  Occ=0.000000D+00  E= 2.012040D-01
-              MO Center= -4.0D-01, -7.8D-02,  1.2D-01, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.253878  10 C  s                 9     -0.927581   1 C  pz        
-    20     -0.890784   3 H  s                24      0.860463   5 H  s         
-    50     -0.782936  11 H  s                52     -0.630487  12 H  s         
-    30     -0.609895   6 C  s                35      0.555197   7 H  s         
-    33     -0.533527   6 C  pz               22      0.488324   4 H  s         
-
- Vector   24  Occ=0.000000D+00  E= 2.065516D-01
-              MO Center=  2.8D-01, -1.1D+00, -9.8D-02, r^2= 4.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35     -1.118778   7 H  s                39      1.083357   9 H  s         
-    33      1.051941   6 C  pz               20     -0.887273   3 H  s         
-     9     -0.786207   1 C  pz               24      0.773088   5 H  s         
-    30      0.315908   6 C  s                37     -0.305723   8 H  s         
-    45     -0.292542  10 C  s                29      0.270067   6 C  pz        
-
- Vector   25  Occ=0.000000D+00  E= 2.352366D-01
-              MO Center=  1.0D-01,  1.5D-01,  1.1D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37     -1.054817   8 H  s                22      1.006373   4 H  s         
-    32      0.929477   6 C  py                8     -0.799477   1 C  py        
-    50     -0.758331  11 H  s                52      0.721719  12 H  s         
-    24     -0.635772   5 H  s                46     -0.632490  10 C  px        
-    35      0.583940   7 H  s                30      0.502659   6 C  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.529000D-01
-              MO Center= -8.4D-02, -3.4D-01,  2.9D-03, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.846836   2 C  s                 6     -1.133554   1 C  s         
-    31      1.050923   6 C  px               30     -1.041721   6 C  s         
-     7     -0.976116   1 C  px               45     -0.729913  10 C  s         
-    17     -0.699983   2 C  py                8     -0.563956   1 C  py        
-    47      0.377149  10 C  py               52      0.299542  12 H  s         
-
- Vector   27  Occ=0.000000D+00  E= 3.454740D-01
-              MO Center=  8.1D-02,  2.2D-01,  7.5D-03, r^2= 4.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.329907   2 C  px               46     -1.473114  10 C  px        
-    30     -1.145947   6 C  s                52      1.146565  12 H  s         
-     6      1.090986   1 C  s                50     -1.076414  11 H  s         
-    32     -0.983154   6 C  py               31      0.952156   6 C  px        
-     8      0.944064   1 C  py                7      0.925591   1 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.305289D-01
-              MO Center=  4.7D-02,  1.2D+00,  2.3D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.093312   2 C  py               45     -2.904749  10 C  s         
-    47      2.845105  10 C  py               15      2.303925   2 C  s         
-     7      0.881273   1 C  px               31     -0.862237   6 C  px        
-    37      0.628693   8 H  s                22      0.603187   4 H  s         
-     6      0.502373   1 C  s                50     -0.415876  11 H  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.508431D-01
-              MO Center= -6.1D-02, -5.0D-01,  2.8D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.582323   6 C  px                8      0.510798   1 C  py        
-    27     -0.464310   6 C  px                7     -0.451311   1 C  px        
-     3      0.397285   1 C  px               21     -0.372266   4 H  s         
-    43      0.362970  10 C  py               36     -0.350163   8 H  s         
-     4     -0.328009   1 C  py               32      0.314254   6 C  py        
-
-
- center of mass
- --------------
- x =  -0.00938632 y =   0.04860034 z =   0.05235731
-
- moments of inertia (a.u.)
- ------------------
-         200.627815566228          -3.991925656367          18.637424058320
-          -3.991925656367         213.845340583725          -0.013460093125
-          18.637424058320          -0.013460093125         387.959009538774
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.023310      0.162902      0.162902     -0.349115
-     1   0 1 0     -0.202415     -0.148203     -0.148203      0.093991
-     1   0 0 1     -0.076225     -0.696798     -0.696798      1.317371
-
-     2   2 0 0    -18.860833    -75.205002    -75.205002    131.549172
-     2   1 1 0      0.056105     -1.216861     -1.216861      2.489827
-     2   1 0 1     -0.163423      5.844808      5.844808    -11.853039
-     2   0 2 0    -19.199168    -69.967190    -69.967190    120.735213
-     2   0 1 1     -0.162126      0.030763      0.030763     -0.223652
-     2   0 0 2    -20.858179    -16.665411    -16.665411     12.472643
-
-
- Parallel integral file used      23 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.451485  -1.244030   0.272559    0.000336  -0.001378  -0.000437
-   2 C      -0.012714   0.255504   0.161692   -0.000022   0.000211   0.003014
-   3 H      -2.749222  -2.246711  -1.526207   -0.000593  -0.001095  -0.000614
-   4 H      -4.071139  -0.009206   0.602653    0.001778   0.000051  -0.000868
-   5 H      -2.373559  -2.692789   1.754593    0.000280  -0.001447  -0.001178
-   6 C       2.324443  -1.336831  -0.198885   -0.000308   0.000732   0.001094
-   7 H       2.448340  -2.863484   1.192206    0.000510   0.001235   0.000027
-   8 H       4.058730  -0.215853  -0.115877    0.000418  -0.000452   0.000480
-   9 H       2.146074  -2.162411  -2.085965   -0.005819   0.006408   0.001985
-  10 C       0.110465   2.767136   0.034682    0.000980  -0.000277  -0.000532
-  11 H      -1.561450   3.948444   0.111970    0.000071  -0.001362  -0.000766
-  12 H       1.928862   3.685325  -0.236288    0.002367  -0.002625  -0.002206
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
- neb: finished bead                     2
- neb: final energy  -156.37108597168543     
- neb: running bead                     3
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    817.4
-   Time prior to 1st pass:    817.4
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214458
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.929D+05 #integrals = 8.784D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1143687
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3619671916 -2.76D+02  1.92D-04  8.33D-05   818.2
- d= 0,ls=0.0,diis     2   -156.3619852402 -1.80D-05  3.89D-05  1.15D-06   818.5
- d= 0,ls=0.0,diis     3   -156.3619853165 -7.63D-08  1.84D-05  1.44D-06   818.8
- d= 0,ls=0.0,diis     4   -156.3619854980 -1.81D-07  4.77D-06  6.45D-08   819.1
- d= 0,ls=0.0,diis     5   -156.3619855048 -6.84D-09  1.74D-06  1.33D-08   819.4
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3619855066 -1.77D-09  2.85D-07  1.05D-10   819.7
- d= 0,ls=0.0,diis     7   -156.3619855066 -1.91D-11  7.91D-08  4.99D-12   820.0
-
-
-         Total DFT energy =     -156.361985506627
-      One electron energy =     -446.131310947378
-           Coulomb energy =      194.341289251459
-    Exchange-Corr. energy =      -24.602335252330
- Nuclear repulsion energy =      120.030371441622
-
- Numeric. integr. density =       31.999982718073
-
-     Total iterative time =      2.6s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009859D+01
-              MO Center=  5.6D-02,  1.5D+00,  1.5D-02, r^2= 3.1D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985175  10 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.090696D-01
-              MO Center=  5.7D-02,  4.6D-02,  4.0D-02, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.339758   2 C  s                30      0.252353   6 C  s         
-     6      0.222431   1 C  s                45      0.185756  10 C  s         
-    11      0.168582   2 C  s                10     -0.162112   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.917093D-01
-              MO Center= -4.9D-01, -5.4D-01,  7.5D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.535565   1 C  s                30     -0.355669   6 C  s         
-     1     -0.175593   1 C  s                 2      0.166219   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.771948D-01
-              MO Center=  3.5D-01,  3.8D-01, -1.7D-03, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.413014  10 C  s                30      0.399876   6 C  s         
-    13     -0.194190   2 C  py               41     -0.169224  10 C  s         
-    40      0.161635  10 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.171426D-01
-              MO Center=  4.1D-02,  4.2D-01,  3.7D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.477000   2 C  s                45     -0.285082  10 C  s         
-    43     -0.203281  10 C  py               30     -0.201516   6 C  s         
-     6     -0.186691   1 C  s                27     -0.150536   6 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.529026D-01
-              MO Center=  3.8D-02,  3.7D-01,  6.4D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.256277  10 C  px               12      0.192483   2 C  px        
-    28      0.185377   6 C  py               46      0.165517  10 C  px        
-    49     -0.160621  11 H  s         
-
- Vector   10  Occ=2.000000D+00  E=-4.443244D-01
-              MO Center=  3.3D-03,  1.1D-01,  8.4D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.214631   2 C  py               27      0.209656   6 C  px        
-    43     -0.202111  10 C  py                3     -0.174301   1 C  px        
-    21      0.152955   4 H  s                36      0.151141   8 H  s         
-
- Vector   11  Occ=2.000000D+00  E=-4.357654D-01
-              MO Center=  9.6D-02, -5.7D-01, -6.7D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.259139   6 C  pz                5      0.201116   1 C  pz        
-    33      0.184846   6 C  pz               38     -0.177992   9 H  s         
-    39     -0.159279   9 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.872895D-01
-              MO Center= -4.6D-01, -8.1D-01, -1.2D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.306927   1 C  pz                9      0.245198   1 C  pz        
-    29     -0.220345   6 C  pz               19     -0.209182   3 H  s         
-    20     -0.196556   3 H  s                33     -0.177226   6 C  pz        
-
- Vector   13  Occ=2.000000D+00  E=-3.719208D-01
-              MO Center= -5.1D-01, -1.1D-02,  2.0D-01, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.277927   1 C  py                8      0.219071   1 C  py        
-    42      0.201395  10 C  px               21      0.171617   4 H  s         
-    23     -0.170652   5 H  s                24     -0.167225   5 H  s         
-    22      0.158225   4 H  s                51      0.154971  12 H  s         
-    52      0.152716  12 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.614545D-01
-              MO Center=  6.5D-01, -3.0D-01,  7.4D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.267696   6 C  py               13     -0.237300   2 C  py        
-    32      0.215533   6 C  py               43      0.209463  10 C  py        
-    36      0.184740   8 H  s                37      0.184483   8 H  s         
-    35     -0.158871   7 H  s                34     -0.150547   7 H  s         
-
- Vector   15  Occ=2.000000D+00  E=-3.305527D-01
-              MO Center=  3.9D-02,  2.1D-01,  4.8D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.292418   2 C  px                3     -0.226123   1 C  px        
-    27     -0.221191   6 C  px               16      0.205543   2 C  px        
-     7     -0.186102   1 C  px               31     -0.174342   6 C  px        
-    42     -0.169510  10 C  px               50      0.163360  11 H  s         
-
- Vector   16  Occ=2.000000D+00  E=-2.376054D-01
-              MO Center=  2.9D-02,  6.7D-01,  4.9D-02, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.371597  10 C  pz               44      0.345210  10 C  pz        
-    18      0.318415   2 C  pz               14      0.307718   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.309108D-02
-              MO Center= -3.3D-02,  5.6D-01,  4.8D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.617208   2 C  pz               48     -0.620089  10 C  pz        
-    20      0.403163   3 H  s                14      0.371520   2 C  pz        
-    39      0.350220   9 H  s                44     -0.327872  10 C  pz        
-     6     -0.159177   1 C  s         
-
- Vector   18  Occ=0.000000D+00  E= 1.172232D-01
-              MO Center=  4.8D-02, -4.2D-01,  1.1D-02, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.246689   1 C  s                30      1.176839   6 C  s         
-    24     -0.727957   5 H  s                35     -0.657624   7 H  s         
-    39     -0.629121   9 H  s                37     -0.623866   8 H  s         
-    22     -0.613084   4 H  s                45      0.599329  10 C  s         
-    20     -0.580420   3 H  s                52     -0.565389  12 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.587209D-01
-              MO Center=  4.4D-01, -2.3D-01,  9.9D-02, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.932163   8 H  s                35     -0.714404   7 H  s         
-    32     -0.700958   6 C  py               52      0.698952  12 H  s         
-     8     -0.693072   1 C  py               22      0.690512   4 H  s         
-    24     -0.655103   5 H  s                39     -0.581456   9 H  s         
-    45     -0.507369  10 C  s                31     -0.486633   6 C  px        
-
- Vector   20  Occ=0.000000D+00  E= 1.694313D-01
-              MO Center= -3.9D-01,  6.9D-01,  1.2D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.153846  11 H  s                46      0.793943  10 C  px        
-    22      0.749170   4 H  s                52     -0.726091  12 H  s         
-     7      0.677428   1 C  px               35      0.464690   7 H  s         
-    31      0.414460   6 C  px               24     -0.404742   5 H  s         
-    16      0.361254   2 C  px               37     -0.358342   8 H  s         
-
- Vector   21  Occ=0.000000D+00  E= 1.797015D-01
-              MO Center= -1.5D-01,  3.9D-02, -2.2D-01, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.050453  10 C  s                52     -0.850040  12 H  s         
-    20      0.822076   3 H  s                39      0.717746   9 H  s         
-     6     -0.704230   1 C  s                22      0.692429   4 H  s         
-    35     -0.629981   7 H  s                33      0.619083   6 C  pz        
-     9      0.595971   1 C  pz               50     -0.543793  11 H  s         
-
- Vector   22  Occ=0.000000D+00  E= 1.839274D-01
-              MO Center= -7.8D-02, -8.8D-01, -1.5D-01, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.717907   1 C  s                30     -1.609786   6 C  s         
-    39      1.051969   9 H  s                24     -0.908127   5 H  s         
-    20     -0.745103   3 H  s                37      0.674814   8 H  s         
-    22     -0.661472   4 H  s                35      0.525007   7 H  s         
-    33      0.367414   6 C  pz               16      0.313815   2 C  px        
-
- Vector   23  Occ=0.000000D+00  E= 2.036599D-01
-              MO Center= -8.6D-02,  1.7D-01,  9.0D-02, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.379476  10 C  s                50     -0.894652  11 H  s         
-    30     -0.844787   6 C  s                 9     -0.778375   1 C  pz        
-    20     -0.755837   3 H  s                52     -0.696277  12 H  s         
-    24      0.658881   5 H  s                37      0.662150   8 H  s         
-    35      0.626858   7 H  s                33     -0.577072   6 C  pz        
-
- Vector   24  Occ=0.000000D+00  E= 2.084560D-01
-              MO Center= -2.2D-02, -9.7D-01, -1.7D-01, r^2= 4.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.065292   3 H  s                39     -0.971674   9 H  s         
-    35      0.962712   7 H  s                33     -0.911971   6 C  pz        
-     9      0.906137   1 C  pz               24     -0.663185   5 H  s         
-    30     -0.515903   6 C  s                22     -0.513059   4 H  s         
-    37      0.494868   8 H  s                15      0.339057   2 C  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.334126D-01
-              MO Center=  2.5D-02,  7.5D-02,  2.4D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.951061   4 H  s                32      0.948939   6 C  py        
-    37     -0.941476   8 H  s                50     -0.849610  11 H  s         
-    24     -0.792713   5 H  s                35      0.774618   7 H  s         
-     8     -0.767352   1 C  py               46     -0.652814  10 C  px        
-    52      0.651203  12 H  s                15     -0.601883   2 C  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.578375D-01
-              MO Center= -1.2D-01, -3.3D-01,  1.6D-02, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.831048   2 C  s                 6     -1.144661   1 C  s         
-    31      1.099339   6 C  px               30     -1.029206   6 C  s         
-     7     -0.940189   1 C  px               45     -0.741457  10 C  s         
-    17     -0.683250   2 C  py                8     -0.664502   1 C  py        
-    37     -0.444183   8 H  s                47      0.399628  10 C  py        
-
- Vector   27  Occ=0.000000D+00  E= 3.443571D-01
-              MO Center=  1.5D-01,  2.4D-01,  1.2D-02, r^2= 4.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.289008   2 C  px               46     -1.454495  10 C  px        
-    30     -1.178452   6 C  s                52      1.181276  12 H  s         
-     6      1.039945   1 C  s                50     -1.041958  11 H  s         
-    31      0.999800   6 C  px                8      0.941375   1 C  py        
-    32     -0.945158   6 C  py                7      0.855129   1 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.185584D-01
-              MO Center=  4.5D-02,  1.2D+00,  3.2D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.079230   2 C  py               45     -2.945724  10 C  s         
-    47      2.765236  10 C  py               15      2.287745   2 C  s         
-     7      0.888798   1 C  px               31     -0.808897   6 C  px        
-    37      0.584289   8 H  s                 6      0.560775   1 C  s         
-    22      0.531989   4 H  s                32     -0.390508   6 C  py        
-
- Vector   29  Occ=0.000000D+00  E= 6.528235D-01
-              MO Center= -1.1D-01, -4.6D-01,  6.2D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.601922   6 C  px                8      0.585555   1 C  py        
-    27     -0.454700   6 C  px               43      0.383898  10 C  py        
-     7     -0.368904   1 C  px               21     -0.370196   4 H  s         
-     3      0.359898   1 C  px                4     -0.352366   1 C  py        
-    36     -0.336289   8 H  s                23      0.290184   5 H  s         
-
-
- center of mass
- --------------
- x =  -0.02181176 y =   0.06462192 z =   0.10512038
-
- moments of inertia (a.u.)
- ------------------
-         198.867991545763          -8.491748247529          17.011772852372
-          -8.491748247529         211.601857419993           3.202880224471
-          17.011772852372           3.202880224471         383.530182783475
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.036743      0.367959      0.367959     -0.772660
-     1   0 1 0     -0.204093     -0.434132     -0.434132      0.664171
-     1   0 0 1     -0.131060     -1.428174     -1.428174      2.725289
-
-     2   2 0 0    -18.876753    -74.353236    -74.353236    129.829720
-     2   1 1 0      0.149446     -2.673110     -2.673110      5.495666
-     2   1 0 1     -0.080848      5.375853      5.375853    -10.832553
-     2   0 2 0    -19.399307    -69.311648    -69.311648    119.223989
-     2   0 1 1     -0.379698      1.008538      1.008538     -2.396773
-     2   0 0 2    -20.848942    -16.791499    -16.791499     12.734055
-
-
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.447749  -1.277493   0.307020    0.001097  -0.002605  -0.002186
-   2 C      -0.035942   0.275134   0.316987    0.001180  -0.001252   0.001882
-   3 H      -2.788877  -2.083777  -1.589461   -0.002404  -0.003130  -0.002342
-   4 H      -4.059620  -0.095797   0.801834    0.004308   0.000744  -0.001398
-   5 H      -2.320024  -2.892098   1.604124    0.000754  -0.003039  -0.001969
-   6 C       2.302884  -1.271669  -0.123965    0.000501   0.000253   0.003581
-   7 H       2.373308  -3.004692   1.010305    0.001251   0.000551   0.005724
-   8 H       4.059380  -0.213927   0.139229    0.001588  -0.001132   0.000185
-   9 H       2.006103  -1.610212  -2.141143   -0.016382   0.018767   0.004335
-  10 C       0.106204   2.770161   0.028545    0.002400  -0.001655  -0.004364
-  11 H      -1.548002   3.970113   0.044194    0.000925  -0.003238   0.000529
-  12 H       1.952692   3.617762  -0.315318    0.004781  -0.004264  -0.003978
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.08   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
- neb: finished bead                     3
- neb: final energy  -156.36198550662678     
- neb: running bead                     4
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    820.6
-   Time prior to 1st pass:    820.6
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214458
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.940D+05 #integrals = 8.813D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1143687
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3255271851 -2.77D+02  1.70D-04  4.72D-05   821.6
- d= 0,ls=0.0,diis     2   -156.3255356985 -8.51D-06  7.03D-05  5.65D-06   821.9
- d= 0,ls=0.0,diis     3   -156.3255357385 -4.00D-08  3.55D-05  5.67D-06   822.2
- d= 0,ls=0.0,diis     4   -156.3255364515 -7.13D-07  7.29D-06  2.42D-07   822.5
- d= 0,ls=0.0,diis     5   -156.3255364818 -3.03D-08  1.62D-06  5.33D-09   822.8
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3255364826 -8.31D-10  3.24D-07  1.73D-10   823.1
- d= 0,ls=0.0,diis     7   -156.3255364827 -2.58D-11  1.49D-07  1.87D-11   823.4
-
-
-         Total DFT energy =     -156.325536482666
-      One electron energy =     -446.951773844065
-           Coulomb energy =      194.728532617815
-    Exchange-Corr. energy =      -24.589758756847
- Nuclear repulsion energy =      120.487463500430
-
- Numeric. integr. density =       32.000023794795
-
-     Total iterative time =      2.8s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009396D+01
-              MO Center=  5.0D-02,  1.5D+00, -2.3D-02, r^2= 2.9D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985395  10 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.205774D-01
-              MO Center=  1.1D-01,  4.6D-02,  2.1D-02, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.367082   2 C  s                30      0.256363   6 C  s         
-     6      0.194325   1 C  s                10     -0.163512   2 C  s         
-    11      0.163053   2 C  s                45      0.162566  10 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.954940D-01
-              MO Center= -6.5D-01, -5.1D-01,  1.0D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.557978   1 C  s                30     -0.304473   6 C  s         
-     1     -0.182481   1 C  s                 2      0.172513   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.737227D-01
-              MO Center=  3.6D-01,  4.6D-01,  1.6D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.422743  10 C  s                30      0.400653   6 C  s         
-    13     -0.197282   2 C  py               41     -0.170608  10 C  s         
-    40      0.163987  10 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.174976D-01
-              MO Center=  2.0D-01,  2.8D-01,  6.7D-02, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.478254   2 C  s                45     -0.284210  10 C  s         
-    30     -0.243492   6 C  s                43     -0.186193  10 C  py        
-     6     -0.182757   1 C  s                27     -0.164438   6 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.646948D-01
-              MO Center=  2.3D-01, -1.9D-01,  7.9D-03, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.178674  10 C  px               29      0.172018   6 C  pz        
-    28     -0.161342   6 C  py               34      0.155784   7 H  s         
-    12     -0.153385   2 C  px        
-
- Vector   10  Occ=2.000000D+00  E=-4.455360D-01
-              MO Center= -1.0D-02,  2.2D-01,  1.2D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.221863  10 C  py               13      0.218924   2 C  py        
-    27      0.188905   6 C  px                3     -0.184481   1 C  px        
-    45     -0.158578  10 C  s                17      0.156449   2 C  py        
-
- Vector   11  Occ=2.000000D+00  E=-4.328781D-01
-              MO Center= -2.2D-01,  1.7D-02,  1.7D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.206261  10 C  px                5      0.176650   1 C  pz        
-    29      0.170540   6 C  pz               23      0.152590   5 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.929080D-01
-              MO Center= -7.0D-01, -5.4D-01, -9.5D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.295232   1 C  pz                9      0.235741   1 C  pz        
-    19     -0.210360   3 H  s                20     -0.198579   3 H  s         
-    29     -0.160486   6 C  pz        
-
- Vector   13  Occ=2.000000D+00  E=-3.735051D-01
-              MO Center= -3.5D-01,  6.3D-02,  1.9D-01, r^2= 3.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.262433   1 C  py               42      0.223937  10 C  px        
-     8      0.206467   1 C  py               23     -0.183958   5 H  s         
-    24     -0.179746   5 H  s                51      0.167769  12 H  s         
-    46      0.162365  10 C  px               52      0.162882  12 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.562695D-01
-              MO Center=  4.7D-01, -3.6D-01,  1.2D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.215616   6 C  py                3      0.211183   1 C  px        
-    13     -0.202474   2 C  py               37      0.199577   8 H  s         
-    36      0.188234   8 H  s                32      0.172674   6 C  py        
-    43      0.164522  10 C  py                7      0.160121   1 C  px        
-    27      0.158208   6 C  px               35     -0.152455   7 H  s         
-
- Vector   15  Occ=2.000000D+00  E=-3.239376D-01
-              MO Center=  1.8D-01,  6.3D-02,  2.9D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.271507   2 C  px               16      0.204885   2 C  px        
-    27     -0.190290   6 C  px               28      0.177738   6 C  py        
-     3     -0.176129   1 C  px               29      0.159911   6 C  pz        
-    50      0.153460  11 H  s         
-
- Vector   16  Occ=2.000000D+00  E=-2.250524D-01
-              MO Center=  1.2D-01,  6.6D-01, -5.4D-03, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.375977  10 C  pz               44      0.343414  10 C  pz        
-    18      0.316210   2 C  pz               14      0.284310   2 C  pz        
-    33     -0.170955   6 C  pz               29     -0.167988   6 C  pz        
-    39      0.150019   9 H  s         
-
- Vector   17  Occ=0.000000D+00  E= 3.022551D-02
-              MO Center= -7.8D-02,  5.4D-01,  1.8D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.655515   2 C  pz               48     -0.595172  10 C  pz        
-    20      0.448462   3 H  s                39      0.379792   9 H  s         
-    14      0.375214   2 C  pz               44     -0.308388  10 C  pz        
-     6     -0.211819   1 C  s                 9      0.161815   1 C  pz        
-    37     -0.159208   8 H  s         
-
- Vector   18  Occ=0.000000D+00  E= 1.077389D-01
-              MO Center=  3.1D-01, -6.0D-01, -1.2D-01, r^2= 5.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.188708   6 C  s                 6      1.016026   1 C  s         
-    39     -0.860829   9 H  s                35     -0.707695   7 H  s         
-    24     -0.698385   5 H  s                20     -0.486093   3 H  s         
-    45      0.463652  10 C  s                52     -0.456054  12 H  s         
-    37     -0.432994   8 H  s                15      0.419297   2 C  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.501455D-01
-              MO Center=  2.9D-01,  1.2D-01,  2.0D-02, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.942811   4 H  s                37      0.881495   8 H  s         
-     6     -0.776922   1 C  s                39     -0.740035   9 H  s         
-    52      0.671357  12 H  s                45     -0.584927  10 C  s         
-    32     -0.502797   6 C  py               31     -0.482361   6 C  px        
-    33     -0.464117   6 C  pz               35     -0.453176   7 H  s         
-
- Vector   20  Occ=0.000000D+00  E= 1.661450D-01
-              MO Center=  2.5D-01,  1.8D-01,  3.3D-02, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.007456  11 H  s                35      0.873180   7 H  s         
-    39     -0.678676   9 H  s                33     -0.652281   6 C  pz        
-    37     -0.629343   8 H  s                46      0.630661  10 C  px        
-    32      0.520560   6 C  py               52     -0.502027  12 H  s         
-     7      0.451250   1 C  px               22      0.386872   4 H  s         
-
- Vector   21  Occ=0.000000D+00  E= 1.713110D-01
-              MO Center= -3.6D-01, -1.2D-01,  4.8D-02, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.977013   5 H  s                52      0.905140  12 H  s         
-    22     -0.828507   4 H  s                39     -0.703309   9 H  s         
-    30      0.673781   6 C  s                 7     -0.627175   1 C  px        
-    45     -0.542830  10 C  s                 8      0.518000   1 C  py        
-    46     -0.511232  10 C  px                9     -0.453475   1 C  pz        
-
- Vector   22  Occ=0.000000D+00  E= 1.792964D-01
-              MO Center= -5.9D-01, -6.2D-01, -6.4D-02, r^2= 5.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.858201   1 C  s                20     -1.089532   3 H  s         
-    24     -0.979381   5 H  s                30     -0.967198   6 C  s         
-    45     -0.635785  10 C  s                37      0.517014   8 H  s         
-    35      0.511499   7 H  s                52      0.478553  12 H  s         
-    50      0.472269  11 H  s                22     -0.459406   4 H  s         
-
- Vector   23  Occ=0.000000D+00  E= 2.007017D-01
-              MO Center=  9.0D-01,  2.6D-01,  1.7D-01, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.435791   6 C  s                45     -1.281933  10 C  s         
-    37     -1.081914   8 H  s                50      0.908846  11 H  s         
-    35     -0.901417   7 H  s                52      0.730060  12 H  s         
-    33      0.676400   6 C  pz               15     -0.427209   2 C  s         
-    17      0.402109   2 C  py               39      0.395029   9 H  s         
-
- Vector   24  Occ=0.000000D+00  E= 2.092354D-01
-              MO Center= -1.0D+00, -5.0D-01, -1.8D-01, r^2= 4.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.315822   3 H  s                 9      1.166638   1 C  pz        
-    22     -0.933916   4 H  s                45     -0.757339  10 C  s         
-    24     -0.631506   5 H  s                39     -0.552415   9 H  s         
-    15      0.490102   2 C  s                50      0.443370  11 H  s         
-    35      0.420428   7 H  s                18     -0.397849   2 C  pz        
-
- Vector   25  Occ=0.000000D+00  E= 2.349491D-01
-              MO Center= -7.1D-02,  3.9D-02,  2.3D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50     -0.977898  11 H  s                32      0.961546   6 C  py        
-    35      0.921469   7 H  s                24     -0.880320   5 H  s         
-    22      0.832921   4 H  s                 8     -0.740247   1 C  py        
-    37     -0.726341   8 H  s                46     -0.690422  10 C  px        
-    52      0.606267  12 H  s                30      0.569471   6 C  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.569774D-01
-              MO Center= -2.1D-01, -3.5D-01,  8.2D-02, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.778412   2 C  s                 6     -1.187955   1 C  s         
-    31      1.102990   6 C  px                7     -0.926538   1 C  px        
-    30     -0.928331   6 C  s                 8     -0.723968   1 C  py        
-    17     -0.683299   2 C  py               45     -0.685419  10 C  s         
-    37     -0.511744   8 H  s                47      0.411348  10 C  py        
-
- Vector   27  Occ=0.000000D+00  E= 3.381764D-01
-              MO Center=  2.0D-01,  2.9D-01,  1.5D-03, r^2= 4.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.215124   2 C  px               46     -1.442383  10 C  px        
-    30     -1.241840   6 C  s                52      1.197621  12 H  s         
-    31      1.052087   6 C  px               50     -1.031349  11 H  s         
-     6      0.995664   1 C  s                 8      0.910096   1 C  py        
-    32     -0.895740   6 C  py                7      0.784867   1 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.052800D-01
-              MO Center=  4.6D-02,  1.1D+00,  9.8D-03, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.991975   2 C  py               45     -2.933173  10 C  s         
-    47      2.654073  10 C  py               15      2.290146   2 C  s         
-     7      0.851069   1 C  px               31     -0.735843   6 C  px        
-     6      0.563422   1 C  s                37      0.551110   8 H  s         
-    48     -0.515897  10 C  pz               22      0.435249   4 H  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.497084D-01
-              MO Center= -5.9D-02, -5.7D-01,  4.4D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.696300   6 C  px                8      0.590065   1 C  py        
-    27     -0.446224   6 C  px                7     -0.422633   1 C  px        
-     3      0.416593   1 C  px               21     -0.350788   4 H  s         
-    43      0.344479  10 C  py               36     -0.335013   8 H  s         
-    15      0.327627   2 C  s                 4     -0.311595   1 C  py        
-
-
- center of mass
- --------------
- x =  -0.02979764 y =   0.09074141 z =   0.12266644
-
- moments of inertia (a.u.)
- ------------------
-         196.466478377289         -11.571277817048          13.814529518274
-         -11.571277817048         209.983202231778           8.268437641392
-          13.814529518274           8.268437641392         379.718064031327
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.078768      0.542799      0.542799     -1.164366
-     1   0 1 0     -0.208844     -0.972532     -0.972532      1.736220
-     1   0 0 1     -0.100531     -1.696848     -1.696848      3.293165
-
-     2   2 0 0    -18.979948    -73.690250    -73.690250    128.400552
-     2   1 1 0      0.329821     -3.785998     -3.785998      7.901817
-     2   1 0 1      0.169391      4.379004      4.379004     -8.588618
-     2   0 2 0    -19.710983    -68.578841    -68.578841    117.446699
-     2   0 1 1     -0.663279      2.486521      2.486521     -5.636320
-     2   0 0 2    -20.957506    -16.786182    -16.786182     12.614859
-
-
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.440224  -1.291563   0.306684    0.002202  -0.004555  -0.005164
-   2 C      -0.046934   0.297120   0.390136    0.007229  -0.009169  -0.013316
-   3 H      -2.889767  -1.946712  -1.629229   -0.004845  -0.004532  -0.003599
-   4 H      -4.001799  -0.134718   0.971968    0.007794   0.001728  -0.001571
-   5 H      -2.261707  -3.001964   1.468293    0.000933  -0.003759  -0.002198
-   6 C       2.309314  -1.220751  -0.056410    0.006547  -0.008403   0.010331
-   7 H       2.350653  -3.057176   0.952844    0.003766  -0.004367   0.021784
-   8 H       4.074061  -0.203945   0.304757    0.003726  -0.001852   0.000788
-   9 H       1.664254  -0.862607  -2.056795   -0.042276   0.049302   0.007321
-  10 C       0.094347   2.775814  -0.042723    0.004592  -0.003380  -0.016189
-  11 H      -1.553690   3.961479   0.040740    0.003895  -0.006664   0.005147
-  12 H       1.954605   3.618148  -0.345540    0.006439  -0.004349  -0.003335
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
- neb: finished bead                     4
- neb: final energy  -156.32553648266634     
- neb: running bead                     5
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    824.1
-   Time prior to 1st pass:    824.1
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214458
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.942D+05 #integrals = 8.819D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1143687
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2315939915 -2.76D+02  2.88D-04  6.94D-05   824.7
- d= 0,ls=0.0,diis     2   -156.2316099023 -1.59D-05  1.13D-04  3.50D-06   825.0
- d= 0,ls=0.0,diis     3   -156.2316083665  1.54D-06  6.68D-05  1.52D-05   825.3
- d= 0,ls=0.0,diis     4   -156.2316106220 -2.26D-06  9.96D-06  9.94D-08   825.6
- d= 0,ls=0.0,diis     5   -156.2316106340 -1.20D-08  3.49D-06  4.21D-08   825.9
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2316106395 -5.50D-09  1.27D-06  1.30D-09   826.1
- d= 0,ls=0.0,diis     7   -156.2316106397 -2.60D-10  5.84D-07  2.33D-10   826.4
-
-
-         Total DFT energy =     -156.231610639731
-      One electron energy =     -446.244596918856
-           Coulomb energy =      194.275645506040
-    Exchange-Corr. energy =      -24.527748330491
- Nuclear repulsion energy =      120.265089103577
-
- Numeric. integr. density =       31.999983834808
-
-     Total iterative time =      2.3s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009070D+01
-              MO Center=  5.0D-02,  1.5D+00, -1.1D-01, r^2= 2.9D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985555  10 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.428191D-01
-              MO Center=  1.3D-01,  5.3D-02, -3.8D-02, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.450152   2 C  s                30      0.187915   6 C  s         
-    10     -0.173439   2 C  s                 6      0.167590   1 C  s         
-    11      0.163704   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-7.033526D-01
-              MO Center= -8.1D-01, -4.7D-01,  1.1D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.574568   1 C  s                30     -0.203293   6 C  s         
-     1     -0.188614   1 C  s                 2      0.178780   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.661906D-01
-              MO Center=  4.3D-01,  4.1D-01,  5.4D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.413196  10 C  s                30      0.403379   6 C  s         
-    13     -0.201079   2 C  py               41     -0.162143  10 C  s         
-    40      0.158221  10 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.307990D-01
-              MO Center=  4.8D-01,  1.1D-01,  8.1D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.459812   2 C  s                30     -0.328612   6 C  s         
-    45     -0.300513  10 C  s                 6     -0.163866   1 C  s         
-    27     -0.159561   6 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.761106D-01
-              MO Center= -1.3D-01, -1.5D-01,  8.2D-04, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.177932   2 C  px               42      0.170750  10 C  px        
-    15     -0.167849   2 C  s                 3     -0.152068   1 C  px        
-    28      0.152172   6 C  py        
-
- Vector   10  Occ=2.000000D+00  E=-4.492392D-01
-              MO Center= -5.4D-02,  1.3D-01,  1.4D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.207392   2 C  py               43     -0.200773  10 C  py        
-    27      0.192464   6 C  px               45     -0.186446  10 C  s         
-     4      0.180542   1 C  py               17      0.167800   2 C  py        
-     3     -0.157076   1 C  px        
-
- Vector   11  Occ=2.000000D+00  E=-4.315166D-01
-              MO Center= -6.2D-01, -2.2D-01,  4.0D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.279973   1 C  pz                9      0.220735   1 C  pz        
-    19     -0.154987   3 H  s                42      0.153400  10 C  px        
-
- Vector   12  Occ=2.000000D+00  E=-3.842832D-01
-              MO Center= -5.5D-01,  7.9D-04,  6.0D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.233787  10 C  py               13      0.223859   2 C  py        
-     4     -0.202385   1 C  py               21     -0.175617   4 H  s         
-    22     -0.171473   4 H  s                 8     -0.160170   1 C  py        
-
- Vector   13  Occ=2.000000D+00  E=-3.759478D-01
-              MO Center=  9.0D-02,  1.4D-01,  1.4D-01, r^2= 4.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.245901  10 C  px                4      0.185256   1 C  py        
-    46      0.179389  10 C  px               28     -0.178256   6 C  py        
-    51      0.152580  12 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.594858D-01
-              MO Center=  1.9D-01, -1.5D-01,  1.1D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.215589   1 C  px                7      0.169085   1 C  px        
-    37      0.168286   8 H  s                28      0.161642   6 C  py        
-    13     -0.157747   2 C  py               12     -0.155356   2 C  px        
-    36      0.153824   8 H  s         
-
- Vector   15  Occ=2.000000D+00  E=-3.390640D-01
-              MO Center=  1.1D-01, -6.0D-02, -3.6D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.235902   2 C  px               39     -0.192064   9 H  s         
-    27     -0.177693   6 C  px               14      0.175069   2 C  pz        
-    16      0.175391   2 C  px               28      0.156942   6 C  py        
-    18      0.151902   2 C  pz        
-
- Vector   16  Occ=2.000000D+00  E=-1.760344D-01
-              MO Center=  5.2D-01,  4.2D-01, -1.5D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.428732  10 C  pz               33      0.390307   6 C  pz        
-    44     -0.340320  10 C  pz               29      0.291709   6 C  pz        
-    18     -0.193993   2 C  pz               30     -0.174893   6 C  s         
-    39     -0.172844   9 H  s         
-
- Vector   17  Occ=0.000000D+00  E= 2.114855D-02
-              MO Center=  2.8D-01,  3.4D-01, -9.0D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.578267   2 C  pz               48     -0.544576  10 C  pz        
-    30      0.471022   6 C  s                33     -0.388755   6 C  pz        
-    14      0.323528   2 C  pz               44     -0.299794  10 C  pz        
-    45      0.300766  10 C  s                20      0.267008   3 H  s         
-    29     -0.222235   6 C  pz               35     -0.209813   7 H  s         
-
- Vector   18  Occ=0.000000D+00  E= 3.525497D-02
-              MO Center=  4.0D-01, -2.2D-01, -7.2D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.223232   9 H  s                18      0.519366   2 C  pz        
-    30     -0.510829   6 C  s                20      0.451078   3 H  s         
-    33      0.360449   6 C  pz                6     -0.329262   1 C  s         
-    15     -0.309082   2 C  s                14      0.236769   2 C  pz        
-    38      0.228440   9 H  s                35      0.205364   7 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.284908D-01
-              MO Center= -3.3D-01, -1.3D-01,  2.7D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.378360   1 C  s                22     -0.853336   4 H  s         
-    24     -0.851424   5 H  s                52     -0.655652  12 H  s         
-    37     -0.651293   8 H  s                45      0.599161  10 C  s         
-    30      0.538609   6 C  s                47      0.502314  10 C  py        
-    50     -0.486366  11 H  s                35     -0.477156   7 H  s         
-
- Vector   20  Occ=0.000000D+00  E= 1.606178D-01
-              MO Center=  1.6D-01, -7.3D-01,  3.3D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.090922   7 H  s                32      0.822876   6 C  py        
-    37     -0.790532   8 H  s                 8      0.777382   1 C  py        
-    24      0.780553   5 H  s                22     -0.707545   4 H  s         
-     6      0.553163   1 C  s                15     -0.403924   2 C  s         
-    33     -0.368977   6 C  pz               52     -0.314483  12 H  s         
-
- Vector   21  Occ=0.000000D+00  E= 1.644999D-01
-              MO Center= -7.0D-01,  2.4D-01,  2.7D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.918127   4 H  s                50      0.900758  11 H  s         
-    24     -0.855932   5 H  s                 7      0.803378   1 C  px        
-    52     -0.763038  12 H  s                46      0.711272  10 C  px        
-     8     -0.478885   1 C  py                6      0.468115   1 C  s         
-    30     -0.369373   6 C  s                16      0.363462   2 C  px        
-
- Vector   22  Occ=0.000000D+00  E= 1.765758D-01
-              MO Center= -2.7D-01, -2.3D-01, -1.6D-01, r^2= 6.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.651763   1 C  s                20     -1.153841   3 H  s         
-    30     -0.777667   6 C  s                52      0.774676  12 H  s         
-    37      0.730106   8 H  s                45     -0.712484  10 C  s         
-    24     -0.662712   5 H  s                22     -0.530420   4 H  s         
-    35      0.435777   7 H  s                31     -0.400730   6 C  px        
-
- Vector   23  Occ=0.000000D+00  E= 1.986234D-01
-              MO Center=  7.3D-01, -1.0D-01,  1.5D-01, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.716942   6 C  s                37     -1.009493   8 H  s         
-    45     -1.007981  10 C  s                35     -0.956882   7 H  s         
-    50      0.706218  11 H  s                52      0.661343  12 H  s         
-    15     -0.649254   2 C  s                20     -0.597554   3 H  s         
-     9     -0.516869   1 C  pz               33      0.381461   6 C  pz        
-
- Vector   24  Occ=0.000000D+00  E= 2.058297D-01
-              MO Center= -9.2D-01,  1.5D-01, -1.4D-01, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.372438  10 C  s                20     -1.185492   3 H  s         
-     9     -1.083203   1 C  pz               50     -0.856735  11 H  s         
-    22      0.779765   4 H  s                24      0.655755   5 H  s         
-    52     -0.651954  12 H  s                15     -0.495619   2 C  s         
-    18      0.440248   2 C  pz               39      0.395648   9 H  s         
-
- Vector   25  Occ=0.000000D+00  E= 2.402853D-01
-              MO Center= -3.2D-01,  1.0D-02,  1.7D-01, r^2= 4.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.497066   2 C  s                 7     -0.982038   1 C  px        
-     6     -0.960272   1 C  s                50      0.897562  11 H  s         
-    30     -0.799227   6 C  s                45     -0.754049  10 C  s         
-    31      0.749232   6 C  px               46      0.667558  10 C  px        
-    24      0.560223   5 H  s                17     -0.507961   2 C  py        
-
- Vector   26  Occ=0.000000D+00  E= 2.436823D-01
-              MO Center=  2.1D-01, -8.1D-02,  2.6D-01, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.238679   2 C  s                35      1.001543   7 H  s         
-    37     -1.000382   8 H  s                 8     -0.921487   1 C  py        
-    32      0.810720   6 C  py               22      0.787139   4 H  s         
-     6     -0.702505   1 C  s                52      0.695940  12 H  s         
-    50     -0.685214  11 H  s                24     -0.599653   5 H  s         
-
- Vector   27  Occ=0.000000D+00  E= 3.436642D-01
-              MO Center=  3.2D-01,  1.8D-01,  6.9D-02, r^2= 4.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.303315   2 C  px               30     -1.349921   6 C  s         
-    46     -1.335157  10 C  px               32     -1.193414   6 C  py        
-    15      1.086344   2 C  s                31      1.040374   6 C  px        
-    52      1.021018  12 H  s                50     -0.995359  11 H  s         
-     6      0.938006   1 C  s                 7      0.850005   1 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 3.949525D-01
-              MO Center=  1.4D-01,  9.2D-01, -2.8D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.824070   2 C  py               45     -2.433281  10 C  s         
-    47      2.346545  10 C  py               15      1.566892   2 C  s         
-    31     -1.148650   6 C  px               37      0.738830   8 H  s         
-     7      0.704433   1 C  px               30      0.674884   6 C  s         
-    52     -0.488742  12 H  s                48     -0.475905  10 C  pz        
-
- Vector   29  Occ=0.000000D+00  E= 6.449885D-01
-              MO Center= -1.6D-01, -4.2D-01,  2.3D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.498869   1 C  px                8     -0.493235   1 C  py        
-    31     -0.455326   6 C  px               47      0.439600  10 C  py        
-     3     -0.435069   1 C  px               43     -0.408732  10 C  py        
-    27      0.391206   6 C  px               21      0.367318   4 H  s         
-    32     -0.334921   6 C  py               39      0.305419   9 H  s         
-
-
- center of mass
- --------------
- x =  -0.01163561 y =   0.06844060 z =   0.10418970
-
- moments of inertia (a.u.)
- ------------------
-         196.304235498884         -10.612067691628           7.171249826044
-         -10.612067691628         212.504454669431          18.849516979102
-           7.171249826044          18.849516979102         381.714023787196
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.257370      0.327183      0.327183     -0.911736
-     1   0 1 0     -0.236224     -0.841994     -0.841994      1.447764
-     1   0 0 1     -0.047865     -1.467003     -1.467003      2.886141
-
-     2   2 0 0    -19.283945    -74.188084    -74.188084    129.092224
-     2   1 1 0      0.747945     -3.621832     -3.621832      7.991608
-     2   1 0 1      0.183419      2.348478      2.348478     -4.513537
-     2   0 2 0    -20.413251    -68.627168    -68.627168    116.841085
-     2   0 1 1     -0.685887      5.654469      5.654469    -11.994826
-     2   0 0 2    -21.117231    -16.907566    -16.907566     12.697900
-
-
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.439142  -1.300419   0.299536    0.001663  -0.003776  -0.003367
-   2 C       0.020716   0.215860   0.280456    0.012786  -0.021259  -0.005806
-   3 H      -2.986644  -1.917278  -1.611946   -0.003535  -0.002235  -0.002848
-   4 H      -3.939208  -0.098017   1.035598    0.004145   0.000893  -0.001570
-   5 H      -2.265696  -3.002893   1.465226   -0.000237  -0.002507  -0.001596
-   6 C       2.368273  -1.273485   0.123680    0.003674  -0.005498   0.025205
-   7 H       2.392500  -3.129392   1.074573    0.003859  -0.004396   0.021011
-   8 H       4.114379  -0.202223   0.295217    0.001942  -0.000159  -0.001557
-   9 H       1.119672  -0.145504  -2.038383   -0.042377   0.056631  -0.010902
-  10 C       0.094929   2.757480  -0.211081    0.006926  -0.007318  -0.026678
-  11 H      -1.559296   3.895023   0.044865    0.006591  -0.006314   0.008103
-  12 H       1.943906   3.651430  -0.334556    0.004563  -0.004064   0.000005
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
- neb: finished bead                     5
- neb: final energy  -156.23161063973137     
- neb: running bead                     6
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    827.1
-   Time prior to 1st pass:    827.1
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214458
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.942D+05 #integrals = 8.822D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1143687
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2294317230 -2.76D+02  2.97D-04  7.01D-05   828.3
- d= 0,ls=0.0,diis     2   -156.2294475635 -1.58D-05  1.31D-04  4.83D-06   828.6
- d= 0,ls=0.0,diis     3   -156.2294452130  2.35D-06  7.98D-05  2.19D-05   828.9
- d= 0,ls=0.0,diis     4   -156.2294484902 -3.28D-06  1.06D-05  1.11D-07   829.2
- d= 0,ls=0.0,diis     5   -156.2294485039 -1.37D-08  3.68D-06  4.58D-08   829.5
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2294485100 -6.07D-09  1.26D-06  1.24D-09   829.8
- d= 0,ls=0.0,diis     7   -156.2294485102 -2.49D-10  5.72D-07  2.29D-10   830.0
-
-
-         Total DFT energy =     -156.229448510204
-      One electron energy =     -446.199708408646
-           Coulomb energy =      194.251031217513
-    Exchange-Corr. energy =      -24.527208923278
- Nuclear repulsion energy =      120.246437604207
-
- Numeric. integr. density =       31.999977188116
-
-     Total iterative time =      3.0s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009099D+01
-              MO Center=  1.3D+00, -6.8D-01,  2.1D-01, r^2= 2.9D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985559   6 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.433848D-01
-              MO Center=  1.1D-01,  8.8D-02, -4.6D-02, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.452754   2 C  s                45      0.185137  10 C  s         
-    10     -0.173759   2 C  s                 6      0.167388   1 C  s         
-    11      0.163857   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-7.035934D-01
-              MO Center= -8.4D-01, -4.1D-01,  1.0D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.574685   1 C  s                45     -0.200426  10 C  s         
-     1     -0.188729   1 C  s                 2      0.178922   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.659586D-01
-              MO Center=  5.6D-01,  1.9D-01,  8.8D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.412452   6 C  s                45     -0.403047  10 C  s         
-    13     -0.176076   2 C  py               26      0.161747   6 C  s         
-    25     -0.157911   6 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.312713D-01
-              MO Center=  3.3D-01,  3.8D-01,  4.0D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.458990   2 C  s                45     -0.330141  10 C  s         
-    30     -0.302169   6 C  s                43     -0.184052  10 C  py        
-     6     -0.162893   1 C  s         
-
- Vector    9  Occ=2.000000D+00  E=-4.763517D-01
-              MO Center= -2.1D-01, -2.4D-02, -1.9D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.187360   1 C  px               15      0.169555   2 C  s         
-
- Vector   10  Occ=2.000000D+00  E=-4.493598D-01
-              MO Center=  4.9D-02, -5.8D-02,  1.7D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.221764   1 C  py               27      0.199627   6 C  px        
-    30      0.186158   6 C  s                42     -0.164600  10 C  px        
-     8      0.157431   1 C  py        
-
- Vector   11  Occ=2.000000D+00  E=-4.317519D-01
-              MO Center= -5.3D-01, -3.8D-01,  6.5D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.260241   1 C  pz                9      0.206182   1 C  pz        
-    28      0.178139   6 C  py               19     -0.155598   3 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.838380D-01
-              MO Center= -3.0D-01, -4.4D-01,  1.3D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.190869   1 C  pz               27      0.178801   6 C  px        
-    23      0.177097   5 H  s                24      0.173144   5 H  s         
-    28     -0.169007   6 C  py               12     -0.163343   2 C  px        
-    43     -0.159624  10 C  py                9      0.155300   1 C  pz        
-
- Vector   13  Occ=2.000000D+00  E=-3.760491D-01
-              MO Center=  1.6D-01,  8.0D-02,  1.5D-01, r^2= 4.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.229510  10 C  px               28      0.211276   6 C  py        
-     4     -0.190268   1 C  py               46     -0.172596  10 C  px        
-    32      0.157153   6 C  py                8     -0.150426   1 C  py        
-    36      0.150101   8 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.598979D-01
-              MO Center= -4.3D-02,  2.6D-01,  5.3D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.225772   2 C  px                3      0.221788   1 C  px        
-    42      0.202024  10 C  px                7      0.177030   1 C  px        
-    27      0.173487   6 C  px               52      0.163707  12 H  s         
-    46      0.160067  10 C  px        
-
- Vector   15  Occ=2.000000D+00  E=-3.400565D-01
-              MO Center=  2.2D-03,  1.2D-01, -6.6D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.254698   2 C  py               43     -0.199065  10 C  py        
-    39     -0.191733   9 H  s                17      0.189669   2 C  py        
-    44      0.172526  10 C  pz        
-
- Vector   16  Occ=2.000000D+00  E=-1.742287D-01
-              MO Center=  6.4D-01,  2.3D-01, -1.2D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.422496   6 C  pz               48     -0.399900  10 C  pz        
-    29      0.328081   6 C  pz               44     -0.309949  10 C  pz        
-    18      0.209479   2 C  pz               45      0.173483  10 C  s         
-    39      0.168176   9 H  s                14      0.152218   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 1.963909D-02
-              MO Center=  4.4D-01,  1.4D-01, -9.8D-02, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.528863   6 C  pz               18      0.514418   2 C  pz        
-    45      0.509583  10 C  s                48     -0.425847  10 C  pz        
-    30      0.313477   6 C  s                14      0.294275   2 C  pz        
-    29     -0.295230   6 C  pz               39     -0.252538   9 H  s         
-    44     -0.242265  10 C  pz               20      0.222433   3 H  s         
-
- Vector   18  Occ=0.000000D+00  E= 3.445337D-02
-              MO Center=  1.1D-01,  2.1D-01, -7.5D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.206841   9 H  s                18      0.587257   2 C  pz        
-    20      0.476332   3 H  s                45     -0.443221  10 C  s         
-     6     -0.325020   1 C  s                15     -0.322744   2 C  s         
-    48      0.301181  10 C  pz               14      0.270759   2 C  pz        
-    38      0.219199   9 H  s                 9      0.179311   1 C  pz        
-
- Vector   19  Occ=0.000000D+00  E= 1.282679D-01
-              MO Center= -3.4D-01, -1.3D-01,  2.8D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.379238   1 C  s                24     -0.857290   5 H  s         
-    22     -0.852631   4 H  s                37     -0.651806   8 H  s         
-    52     -0.646815  12 H  s                30      0.596598   6 C  s         
-    45      0.545483  10 C  s                47      0.532389  10 C  py        
-    35     -0.486048   7 H  s                50     -0.484999  11 H  s         
-
- Vector   20  Occ=0.000000D+00  E= 1.609045D-01
-              MO Center= -6.0D-01,  5.6D-01,  1.4D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.079147  11 H  s                46      0.855806  10 C  px        
-    22      0.794975   4 H  s                52     -0.791286  12 H  s         
-    24     -0.722647   5 H  s                 7      0.700611   1 C  px        
-     6      0.555208   1 C  s                 8     -0.457383   1 C  py        
-    15     -0.410943   2 C  s                37     -0.307904   8 H  s         
-
- Vector   21  Occ=0.000000D+00  E= 1.643299D-01
-              MO Center= -2.1D-01, -6.2D-01,  3.9D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.908922   1 C  py               35      0.910407   7 H  s         
-    24      0.899188   5 H  s                22     -0.860096   4 H  s         
-    37     -0.751946   8 H  s                32      0.679258   6 C  py        
-     6      0.509639   1 C  s                45     -0.368761  10 C  s         
-    15     -0.356444   2 C  s                50      0.322721  11 H  s         
-
- Vector   22  Occ=0.000000D+00  E= 1.765519D-01
-              MO Center= -3.1D-01, -1.4D-01, -1.7D-01, r^2= 6.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.646562   1 C  s                20     -1.154138   3 H  s         
-    37      0.789420   8 H  s                45     -0.766390  10 C  s         
-    52      0.730400  12 H  s                30     -0.717832   6 C  s         
-    22     -0.643376   4 H  s                24     -0.545495   5 H  s         
-    31     -0.445611   6 C  px               50      0.428722  11 H  s         
-
- Vector   23  Occ=0.000000D+00  E= 1.989957D-01
-              MO Center=  2.9D-01,  7.3D-01,  3.1D-02, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.728342  10 C  s                30     -1.022480   6 C  s         
-    52     -1.013018  12 H  s                50     -0.965114  11 H  s         
-    35      0.708795   7 H  s                37      0.672680   8 H  s         
-    15     -0.630371   2 C  s                20     -0.580484   3 H  s         
-     9     -0.534551   1 C  pz               17     -0.405900   2 C  py        
-
- Vector   24  Occ=0.000000D+00  E= 2.056072D-01
-              MO Center= -3.6D-01, -8.7D-01,  1.2D-02, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.366159   6 C  s                20     -1.192478   3 H  s         
-     9     -1.097231   1 C  pz               35     -0.850795   7 H  s         
-    24      0.785124   5 H  s                22      0.653460   4 H  s         
-    37     -0.642771   8 H  s                15     -0.515101   2 C  s         
-    39      0.405855   9 H  s                18      0.400394   2 C  pz        
-
- Vector   25  Occ=0.000000D+00  E= 2.398032D-01
-              MO Center= -2.1D-01, -2.2D-01,  2.0D-01, r^2= 4.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.538238   2 C  s                 6     -0.985424   1 C  s         
-    35      0.871872   7 H  s                47      0.855712  10 C  py        
-    45     -0.800137  10 C  s                 8     -0.793405   1 C  py        
-    30     -0.762182   6 C  s                 7     -0.662484   1 C  px        
-    31      0.613201   6 C  px               22      0.537109   4 H  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.441486D-01
-              MO Center=  2.9D-02,  3.1D-01,  2.0D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.146875   2 C  s                46      1.031047  10 C  px        
-    50      1.023269  11 H  s                52     -1.008177  12 H  s         
-     7     -0.843266   1 C  px               24      0.779993   5 H  s         
-    35     -0.716393   7 H  s                37      0.712580   8 H  s         
-    32     -0.666094   6 C  py                6     -0.652684   1 C  s         
-
- Vector   27  Occ=0.000000D+00  E= 3.440176D-01
-              MO Center=  2.9D-01,  2.2D-01,  6.4D-02, r^2= 4.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.722307   2 C  py               16      1.534981   2 C  px        
-    47      1.479893  10 C  py               32     -1.430265   6 C  py        
-    45     -1.350558  10 C  s                 7      1.133479   1 C  px        
-    15      1.115665   2 C  s                37      1.009869   8 H  s         
-    35     -0.991361   7 H  s                 6      0.934599   1 C  s         
-
- Vector   28  Occ=0.000000D+00  E= 3.946419D-01
-              MO Center=  8.3D-01, -3.1D-01,  1.6D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.398255   6 C  s                16      2.238204   2 C  px        
-    31      2.187070   6 C  px               17     -1.760043   2 C  py        
-    15      1.513899   2 C  s                32     -0.977459   6 C  py        
-    47     -0.860018  10 C  py                8      0.825145   1 C  py        
-    46     -0.801638  10 C  px               52      0.746694  12 H  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.450228D-01
-              MO Center= -4.5D-01,  7.7D-02, -5.1D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.625279   1 C  py               46     -0.529100  10 C  px        
-     4     -0.483727   1 C  py               31      0.403622   6 C  px        
-    42      0.401024  10 C  px               23      0.369929   5 H  s         
-    27     -0.368611   6 C  px                9     -0.348263   1 C  pz        
-    39      0.305599   9 H  s                49     -0.274290  11 H  s         
-
-
- center of mass
- --------------
- x =   0.02043995 y =   0.01313732 z =   0.11246988
-
- moments of inertia (a.u.)
- ------------------
-         196.562122365335         -11.856757082796          -1.363584305762
-         -11.856757082796         216.943399340836          33.420396874120
-          -1.363584305762          33.420396874120         377.539865706620
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.332522     -0.070094     -0.070094     -0.192335
-     1   0 1 0     -0.117773     -0.165183     -0.165183      0.212593
-     1   0 0 1     -0.070387     -1.573127     -1.573127      3.075866
-
-     2   2 0 0    -19.325827    -74.078719    -74.078719    128.831611
-     2   1 1 0      0.691685     -4.091851     -4.091851      8.875387
-     2   1 0 1     -0.418163     -0.357377     -0.357377      0.296591
-     2   0 2 0    -20.092271    -67.373847    -67.373847    114.655423
-     2   0 1 1      0.322645     10.300656     10.300656    -20.278668
-     2   0 0 2    -21.420809    -18.318246    -18.318246     15.215683
-
-
- Parallel integral file used      23 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.428970  -1.317947   0.301908   -0.001887   0.002394  -0.004095
-   2 C       0.138159   0.010785   0.304811   -0.010680   0.019782  -0.010753
-   3 H      -2.996671  -1.899610  -1.613903   -0.003194  -0.002384  -0.002684
-   4 H      -3.918809  -0.079672   1.031807   -0.001989   0.000525  -0.002086
-   5 H      -2.292494  -3.009555   1.467588    0.002884   0.002513  -0.001804
-   6 C       2.382913  -1.287366   0.400356    0.000566   0.003447  -0.027892
-   7 H       2.444501  -3.176646   1.127610   -0.002539   0.009886   0.005842
-   8 H       4.118773  -0.193265   0.250054   -0.001088   0.005808  -0.001508
-   9 H       0.716471   0.562556  -2.142339    0.026216  -0.062851   0.007009
-  10 C       0.132952   2.682258  -0.468626   -0.005608   0.010813   0.021659
-  11 H      -1.542415   3.816990   0.015794   -0.003609   0.009078   0.018140
-  12 H       1.927986   3.665421  -0.291444    0.000929   0.000988  -0.001829
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
- neb: finished bead                     6
- neb: final energy  -156.22944851020384     
- neb: running bead                     7
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    830.7
-   Time prior to 1st pass:    830.7
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214458
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.940D+05 #integrals = 8.847D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1143687
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3237654628 -2.77D+02  1.65D-04  4.42D-05   831.4
- d= 0,ls=0.0,diis     2   -156.3237734161 -7.95D-06  6.98D-05  5.65D-06   831.7
- d= 0,ls=0.0,diis     3   -156.3237734689 -5.28D-08  3.54D-05  5.54D-06   831.9
- d= 0,ls=0.0,diis     4   -156.3237741664 -6.97D-07  7.26D-06  2.43D-07   832.2
- d= 0,ls=0.0,diis     5   -156.3237741971 -3.07D-08  1.51D-06  4.30D-09   832.5
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3237741978 -6.84D-10  2.99D-07  1.36D-10   832.8
- d= 0,ls=0.0,diis     7   -156.3237741978 -2.20D-11  1.17D-07  1.22D-11   833.1
-
-
-         Total DFT energy =     -156.323774197793
-      One electron energy =     -446.901080571265
-           Coulomb energy =      194.700228483728
-    Exchange-Corr. energy =      -24.587601997872
- Nuclear repulsion energy =      120.464679887616
-
- Numeric. integr. density =       32.000023834130
-
-     Total iterative time =      2.4s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009391D+01
-              MO Center=  1.3D+00, -6.7D-01,  3.0D-01, r^2= 2.9D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985401   6 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.210055D-01
-              MO Center=  8.6D-02,  9.5D-02,  1.2D-02, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.368661   2 C  s                45      0.256182  10 C  s         
-     6      0.193238   1 C  s                10     -0.163630   2 C  s         
-    11      0.162922   2 C  s                30      0.161514   6 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.956320D-01
-              MO Center= -7.9D-01, -2.6D-01,  6.2D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.558695   1 C  s                45     -0.302740  10 C  s         
-     1     -0.182726   1 C  s                 2      0.172753   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.736041D-01
-              MO Center=  5.7D-01,  9.6D-02,  7.5D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.423132   6 C  s                45     -0.399726  10 C  s         
-    26      0.170797   6 C  s                25     -0.164170   6 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.177975D-01
-              MO Center=  3.3D-01,  8.1D-02,  9.8D-02, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.477278   2 C  s                30     -0.283980   6 C  s         
-    45     -0.246204  10 C  s                 6     -0.181786   1 C  s         
-    43     -0.179726  10 C  py               27     -0.170072   6 C  px        
-
- Vector    9  Occ=2.000000D+00  E=-4.651347D-01
-              MO Center= -5.3D-02,  3.1D-01, -6.9D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.181028  10 C  py               49      0.155256  11 H  s         
-
- Vector   10  Occ=2.000000D+00  E=-4.456810D-01
-              MO Center=  1.6D-01, -7.2D-02,  1.6D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.205030   1 C  py               42     -0.193595  10 C  px        
-    12     -0.190983   2 C  px               27      0.178572   6 C  px        
-    30      0.159525   6 C  s         
-
- Vector   11  Occ=2.000000D+00  E=-4.324580D-01
-              MO Center= -1.2D-01, -1.8D-01,  5.3D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.208976   6 C  py               44      0.172736  10 C  pz        
-    21      0.153798   4 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.928530D-01
-              MO Center= -8.1D-01, -3.3D-01, -1.2D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.313913   1 C  pz                9      0.250186   1 C  pz        
-    19     -0.209719   3 H  s                20     -0.198029   3 H  s         
-
- Vector   13  Occ=2.000000D+00  E=-3.735661D-01
-              MO Center= -1.5D-01, -2.7D-01,  2.4D-01, r^2= 3.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4     -0.205308   1 C  py               27      0.196099   6 C  px        
-     3      0.187557   1 C  px               21     -0.182325   4 H  s         
-    22     -0.177945   4 H  s                36      0.167682   8 H  s         
-     8     -0.164692   1 C  py               37      0.162657   8 H  s         
-    42     -0.157548  10 C  px        
-
- Vector   14  Occ=2.000000D+00  E=-3.563362D-01
-              MO Center= -8.0D-02,  6.1D-01, -2.4D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.254247  10 C  px               12      0.242459   2 C  px        
-    46     -0.205526  10 C  px                3     -0.200537   1 C  px        
-    52     -0.198732  12 H  s                51     -0.187084  12 H  s         
-    27     -0.160376   6 C  px                7     -0.157644   1 C  px        
-    50      0.151136  11 H  s         
-
- Vector   15  Occ=2.000000D+00  E=-3.239348D-01
-              MO Center=  1.4D-01,  1.5D-01,  1.4D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.299111   2 C  py               44      0.219870  10 C  pz        
-    17      0.218704   2 C  py               43     -0.209700  10 C  py        
-    48      0.181156  10 C  pz               47     -0.158738  10 C  py        
-     4     -0.155641   1 C  py               35      0.152274   7 H  s         
-
- Vector   16  Occ=2.000000D+00  E=-2.242013D-01
-              MO Center=  6.1D-01, -2.0D-01,  1.2D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.368823   6 C  pz               29      0.334959   6 C  pz        
-    18      0.330221   2 C  pz               14      0.290056   2 C  pz        
-    48     -0.180728  10 C  pz               44     -0.179218  10 C  pz        
-    39      0.151691   9 H  s         
-
- Vector   17  Occ=0.000000D+00  E= 3.030264D-02
-              MO Center=  4.1D-01, -3.1D-01,  1.5D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.635220   2 C  pz               33     -0.584874   6 C  pz        
-    20      0.447911   3 H  s                39      0.378782   9 H  s         
-    14      0.368108   2 C  pz               29     -0.295824   6 C  pz        
-     6     -0.210764   1 C  s                 9      0.172909   1 C  pz        
-    32     -0.160745   6 C  py               52     -0.159555  12 H  s         
-
- Vector   18  Occ=0.000000D+00  E= 1.069132D-01
-              MO Center= -3.3D-01,  5.6D-01, -3.2D-01, r^2= 5.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.189379  10 C  s                 6      0.998315   1 C  s         
-    39     -0.881815   9 H  s                50     -0.704834  11 H  s         
-    22     -0.687896   4 H  s                20     -0.484020   3 H  s         
-    30      0.454239   6 C  s                37     -0.444541   8 H  s         
-    52     -0.420706  12 H  s                15      0.417924   2 C  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.494336D-01
-              MO Center=  2.5D-01,  1.7D-01,  8.6D-03, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.953084   5 H  s                52      0.872871  12 H  s         
-     6     -0.809997   1 C  s                39     -0.752503   9 H  s         
-    37      0.669130   8 H  s                30     -0.591871   6 C  s         
-    46     -0.590121  10 C  px               48     -0.511061  10 C  pz        
-    31     -0.453597   6 C  px               35      0.422323   7 H  s         
-
- Vector   20  Occ=0.000000D+00  E= 1.657345D-01
-              MO Center=  2.5D-01,  2.0D-01,  3.5D-02, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.986270   7 H  s                50      0.900070  11 H  s         
-    46      0.727510  10 C  px               39     -0.662812   9 H  s         
-    52     -0.650193  12 H  s                32      0.601244   6 C  py        
-    48     -0.542806  10 C  pz               37     -0.502928   8 H  s         
-     7      0.465056   1 C  px               24      0.352570   5 H  s         
-
- Vector   21  Occ=0.000000D+00  E= 1.711441D-01
-              MO Center= -3.3D-01, -2.2D-01,  8.8D-02, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.006592   4 H  s                 8     -0.890343   1 C  py        
-    37      0.891649   8 H  s                24     -0.827693   5 H  s         
-    39     -0.689380   9 H  s                45      0.679006  10 C  s         
-    30     -0.510438   6 C  s                47     -0.504634  10 C  py        
-    32     -0.419870   6 C  py               20     -0.405290   3 H  s         
-
- Vector   22  Occ=0.000000D+00  E= 1.791579D-01
-              MO Center= -8.0D-01, -2.1D-01, -1.3D-01, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.854678   1 C  s                20     -1.102814   3 H  s         
-    22     -0.954444   4 H  s                45     -0.931802  10 C  s         
-    30     -0.656926   6 C  s                37      0.513256   8 H  s         
-    50      0.515069  11 H  s                52      0.513637  12 H  s         
-    24     -0.477288   5 H  s                35      0.466580   7 H  s         
-
- Vector   23  Occ=0.000000D+00  E= 2.003605D-01
-              MO Center=  6.8D-01,  6.7D-01,  1.1D-01, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.445605  10 C  s                30     -1.293625   6 C  s         
-    52     -1.079461  12 H  s                35      0.914499   7 H  s         
-    50     -0.898816  11 H  s                37      0.738812   8 H  s         
-    48      0.603993  10 C  pz               17     -0.463111   2 C  py        
-    15     -0.417434   2 C  s                39      0.372872   9 H  s         
-
- Vector   24  Occ=0.000000D+00  E= 2.091244D-01
-              MO Center= -9.6D-01, -6.6D-01, -1.6D-01, r^2= 4.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.316715   3 H  s                 9      1.210248   1 C  pz        
-    24     -0.938480   5 H  s                30     -0.750145   6 C  s         
-    22     -0.626111   4 H  s                39     -0.549209   9 H  s         
-    15      0.502128   2 C  s                35      0.440430   7 H  s         
-    50      0.424460  11 H  s                18     -0.401108   2 C  pz        
-
- Vector   25  Occ=0.000000D+00  E= 2.348132D-01
-              MO Center= -4.1D-02, -1.3D-02,  2.4D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.983220   7 H  s                50     -0.915699  11 H  s         
-    22      0.883079   4 H  s                24     -0.821006   5 H  s         
-    46     -0.819527  10 C  px                8     -0.773933   1 C  py        
-    52      0.714877  12 H  s                32      0.604077   6 C  py        
-    37     -0.599165   8 H  s                45     -0.580514  10 C  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.564555D-01
-              MO Center= -4.2D-01,  3.3D-02,  3.0D-02, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.764658   2 C  s                 6     -1.185967   1 C  s         
-     7     -1.085696   1 C  px               47      0.976258  10 C  py        
-    45     -0.913221  10 C  s                16     -0.683097   2 C  px        
-    30     -0.675166   6 C  s                52     -0.525755  12 H  s         
-    46      0.493962  10 C  px                8     -0.443081   1 C  py        
-
- Vector   27  Occ=0.000000D+00  E= 3.380353D-01
-              MO Center=  3.5D-01,  4.3D-02,  4.0D-02, r^2= 4.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.815108   2 C  py               47      1.315178  10 C  py        
-    32     -1.302997   6 C  py               45     -1.247236  10 C  s         
-    16      1.196494   2 C  px               37      1.196393   8 H  s         
-     7      1.167689   1 C  px               35     -1.030209   7 H  s         
-     6      0.992381   1 C  s                31     -0.571184   6 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.053351D-01
-              MO Center=  9.8D-01, -5.0D-01,  2.6D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.925454   6 C  s                16      2.693788   2 C  px        
-    31      2.365573   6 C  px               15      2.284685   2 C  s         
-    17     -1.334856   2 C  py               32     -1.308653   6 C  py        
-     8      0.865253   1 C  py               46     -0.742156  10 C  px        
-     6      0.558848   1 C  s                52      0.553327  12 H  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.492868D-01
-              MO Center= -5.3D-01,  2.5D-01, -8.2D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.614346   1 C  py               47     -0.556708  10 C  py        
-     4     -0.489843   1 C  py               46     -0.451861  10 C  px        
-    42      0.393258  10 C  px               23      0.351688   5 H  s         
-    27     -0.333543   6 C  px               51      0.333626  12 H  s         
-    15     -0.323498   2 C  s                 9     -0.317223   1 C  pz        
-
-
- center of mass
- --------------
- x =   0.02971910 y =  -0.01024649 z =   0.13819596
-
- moments of inertia (a.u.)
- ------------------
-         195.225269000606         -13.840746878154          -6.510701488722
-         -13.840746878154         222.146798916951          42.857131610996
-          -6.510701488722          42.857131610996         369.206134283658
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.207297     -0.072970     -0.072970     -0.061358
-     1   0 1 0      0.013023      0.050645      0.050645     -0.088266
-     1   0 0 1     -0.130106     -1.858873     -1.858873      3.587639
-
-     2   2 0 0    -19.108542    -73.657481    -73.657481    128.206420
-     2   1 1 0      0.341030     -4.791422     -4.791422      9.923874
-     2   1 0 1     -0.316449     -1.840956     -1.840956      3.365462
-     2   0 2 0    -19.326284    -65.314743    -65.314743    111.303201
-     2   0 1 1      0.147857     13.202714     13.202714    -26.257570
-     2   0 0 2    -21.227004    -20.105390    -20.105390     18.983777
-
-
- Parallel integral file used      22 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.421999  -1.321201   0.310813   -0.002235   0.002929  -0.006373
-   2 C       0.160690  -0.064481   0.442342   -0.002500   0.008530  -0.017282
-   3 H      -2.969385  -1.807925  -1.648911   -0.005970  -0.002652  -0.003688
-   4 H      -3.916497  -0.076713   1.034074   -0.002442   0.001918  -0.003124
-   5 H      -2.347464  -3.057778   1.405645    0.005587   0.005298  -0.002107
-   6 C       2.377458  -1.259272   0.569403    0.001771   0.001912  -0.017434
-   7 H       2.503415  -3.206024   1.141151   -0.003972   0.007428   0.003314
-   8 H       4.101857  -0.174558   0.233829    0.000270   0.006717  -0.004955
-   9 H       0.400044   1.368052  -2.389871    0.018723  -0.059916   0.023290
-  10 C       0.174116   2.563402  -0.628474   -0.005224   0.013294   0.008669
-  11 H      -1.483015   3.720463  -0.075657   -0.004447   0.010113   0.019792
-  12 H       1.908091   3.635533  -0.277119    0.000440   0.004428  -0.000101
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
- neb: finished bead                     7
- neb: final energy  -156.32377419779272     
- neb: running bead                     8
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    833.8
-   Time prior to 1st pass:    833.8
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214458
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.926D+05 #integrals = 8.816D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1143687
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3617256066 -2.76D+02  2.00D-04  8.85D-05   834.6
- d= 0,ls=0.0,diis     2   -156.3617446425 -1.90D-05  4.15D-05  1.31D-06   834.9
- d= 0,ls=0.0,diis     3   -156.3617447310 -8.85D-08  1.91D-05  1.57D-06   835.2
- d= 0,ls=0.0,diis     4   -156.3617449294 -1.98D-07  5.07D-06  6.90D-08   835.5
- d= 0,ls=0.0,diis     5   -156.3617449365 -7.18D-09  1.92D-06  1.52D-08   835.8
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3617449386 -2.04D-09  3.33D-07  1.67D-10   836.1
- d= 0,ls=0.0,diis     7   -156.3617449386 -2.80D-11  1.24D-07  1.33D-11   836.4
-
-
-         Total DFT energy =     -156.361744938602
-      One electron energy =     -445.941950771651
-           Coulomb energy =      194.244570265939
-    Exchange-Corr. energy =      -24.598291840835
- Nuclear repulsion energy =      119.933927407946
-
- Numeric. integr. density =       31.999983393625
-
-     Total iterative time =      2.6s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
-
- Vector    4  Occ=2.000000D+00  E=-1.009885D+01
-              MO Center=  1.3D+00, -6.5D-01,  3.4D-01, r^2= 3.1D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985180   6 C  s         
-
- Vector    5  Occ=2.000000D+00  E=-8.086285D-01
-              MO Center=  6.0D-02,  5.3D-02,  3.5D-02, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.340149   2 C  s                45      0.252936  10 C  s         
-     6      0.221546   1 C  s                30      0.186078   6 C  s         
-    11      0.168477   2 C  s                10     -0.162049   2 C  s         
-
- Vector    6  Occ=2.000000D+00  E=-6.914627D-01
-              MO Center= -7.4D-01, -1.2D-01,  7.8D-03, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.536882   1 C  s                45     -0.353062  10 C  s         
-     1     -0.176053   1 C  s                 2      0.166695   1 C  s         
-
- Vector    7  Occ=2.000000D+00  E=-6.769182D-01
-              MO Center=  5.0D-01,  1.4D-01,  3.1D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.412756   6 C  s                45     -0.401701  10 C  s         
-    26      0.169014   6 C  s                25     -0.161431   6 C  s         
-
- Vector    8  Occ=2.000000D+00  E=-5.170771D-01
-              MO Center=  3.7D-01, -1.4D-01,  1.2D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.476824   2 C  s                30     -0.285429   6 C  s         
-    45     -0.202134  10 C  s                 6     -0.185526   1 C  s         
-    27     -0.183994   6 C  px               43     -0.156519  10 C  py        
-
- Vector    9  Occ=2.000000D+00  E=-4.526429D-01
-              MO Center=  3.1D-01, -1.1D-01,  1.3D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.244838   6 C  py               34     -0.160703   7 H  s         
-     3     -0.159665   1 C  px               32      0.153198   6 C  py        
-
- Vector   10  Occ=2.000000D+00  E=-4.440825D-01
-              MO Center=  8.3D-02, -4.7D-03,  9.4D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.200952   1 C  py               27      0.196033   6 C  px        
-    12     -0.162058   2 C  px               42     -0.161866  10 C  px        
-    43     -0.155041  10 C  py               23     -0.151985   5 H  s         
-    51     -0.151725  12 H  s         
-
- Vector   11  Occ=2.000000D+00  E=-4.354973D-01
-              MO Center= -4.2D-01,  3.5D-01, -2.1D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.246854  10 C  pz               38     -0.177729   9 H  s         
-    48      0.174979  10 C  pz                5      0.163913   1 C  pz        
-    39     -0.159249   9 H  s         
-
- Vector   12  Occ=2.000000D+00  E=-3.872106D-01
-              MO Center= -9.2D-01, -5.1D-03, -2.5D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.311402   1 C  pz                9      0.248641   1 C  pz        
-    19     -0.209623   3 H  s                20     -0.197261   3 H  s         
-    44     -0.188511  10 C  pz        
-
- Vector   13  Occ=2.000000D+00  E=-3.719292D-01
-              MO Center= -3.1D-01, -3.7D-01,  2.5D-01, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.221447   1 C  py               27     -0.201759   6 C  px        
-     3     -0.187897   1 C  px                8      0.178579   1 C  py        
-    23     -0.172550   5 H  s                21      0.169773   4 H  s         
-    22      0.166502   4 H  s                24     -0.159338   5 H  s         
-    36     -0.154688   8 H  s                37     -0.152619   8 H  s         
-
- Vector   14  Occ=2.000000D+00  E=-3.612636D-01
-              MO Center=  7.2D-02,  7.2D-01, -8.6D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.274963  10 C  px               12     -0.238720   2 C  px        
-    46      0.226789  10 C  px               51      0.184932  12 H  s         
-    52      0.185170  12 H  s                 3      0.176730   1 C  px        
-    27      0.164177   6 C  px               50     -0.159260  11 H  s         
-    49     -0.151015  11 H  s         
-
- Vector   15  Occ=2.000000D+00  E=-3.303211D-01
-              MO Center=  1.9D-01, -4.2D-02,  8.3D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.279864   2 C  py               43     -0.234874  10 C  py        
-    17      0.193163   2 C  py               47     -0.180985  10 C  py        
-     4     -0.171564   1 C  py               28     -0.168117   6 C  py        
-    35      0.164183   7 H  s                44      0.161232  10 C  pz        
-     3     -0.153593   1 C  px        
-
- Vector   16  Occ=2.000000D+00  E=-2.375255D-01
-              MO Center=  5.7D-01, -2.8D-01,  1.9D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.366705   6 C  pz               29      0.339014   6 C  pz        
-    18      0.317323   2 C  pz               14      0.299263   2 C  pz        
-
- Vector   17  Occ=0.000000D+00  E= 3.293789D-02
-              MO Center=  4.4D-01, -2.7D-01,  1.7D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.606401   6 C  pz               18      0.585130   2 C  pz        
-    20      0.402076   3 H  s                14      0.359209   2 C  pz        
-    39      0.349471   9 H  s                29     -0.316073   6 C  pz        
-    17      0.176210   2 C  py               32     -0.167511   6 C  py        
-     6     -0.160968   1 C  s                 9      0.153749   1 C  pz        
-
- Vector   18  Occ=0.000000D+00  E= 1.170613D-01
-              MO Center= -3.4D-01,  2.7D-01, -1.0D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.246289   1 C  s                45      1.177252  10 C  s         
-    22     -0.726933   4 H  s                50     -0.657200  11 H  s         
-    39     -0.632109   9 H  s                52     -0.622383  12 H  s         
-    24     -0.612106   5 H  s                30      0.596705   6 C  s         
-    20     -0.580746   3 H  s                37     -0.564193   8 H  s         
-
- Vector   19  Occ=0.000000D+00  E= 1.585035D-01
-              MO Center=  2.2D-02,  5.1D-01, -2.2D-02, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.932587  12 H  s                46     -0.812113  10 C  px        
-    50     -0.702778  11 H  s                24      0.694998   5 H  s         
-    37      0.694650   8 H  s                22     -0.652993   4 H  s         
-    39     -0.589265   9 H  s                30     -0.506603   6 C  s         
-     7     -0.487735   1 C  px                8      0.469620   1 C  py        
-
- Vector   20  Occ=0.000000D+00  E= 1.689914D-01
-              MO Center=  3.5D-01, -6.1D-01,  3.1D-01, r^2= 5.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.151593   7 H  s                32      0.770622   6 C  py        
-    24      0.738505   5 H  s                37     -0.719180   8 H  s         
-     8      0.650952   1 C  py               50      0.479809  11 H  s         
-    22     -0.393579   4 H  s                52     -0.360763  12 H  s         
-    48     -0.349783  10 C  pz                6      0.340602   1 C  s         
-
- Vector   21  Occ=0.000000D+00  E= 1.794493D-01
-              MO Center=  7.2D-03, -1.5D-01, -1.9D-01, r^2= 5.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.055045   6 C  s                37     -0.863955   8 H  s         
-    20      0.791325   3 H  s                39      0.738164   9 H  s         
-    24      0.680329   5 H  s                 6     -0.651327   1 C  s         
-    50     -0.612326  11 H  s                 8      0.570185   1 C  py        
-    35     -0.533293   7 H  s                22     -0.529224   4 H  s         
-
- Vector   22  Occ=0.000000D+00  E= 1.834875D-01
-              MO Center= -7.8D-01,  3.1D-01, -3.3D-01, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.738859   1 C  s                45     -1.581160  10 C  s         
-    39      1.029975   9 H  s                22     -0.895315   4 H  s         
-    20     -0.769730   3 H  s                24     -0.679115   5 H  s         
-    52      0.664015  12 H  s                50      0.532288  11 H  s         
-    48      0.384283  10 C  pz                7     -0.280480   1 C  px        
-
- Vector   23  Occ=0.000000D+00  E= 2.030908D-01
-              MO Center=  5.4D-02, -1.3D-01,  1.3D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.367222   6 C  s                35     -0.891225   7 H  s         
-    45     -0.844509  10 C  s                20     -0.770522   3 H  s         
-     9     -0.763328   1 C  pz               37     -0.687464   8 H  s         
-    22      0.672853   4 H  s                52      0.652803  12 H  s         
-    50      0.623340  11 H  s                48     -0.532792  10 C  pz        
-
- Vector   24  Occ=0.000000D+00  E= 2.082860D-01
-              MO Center= -8.0D-01,  4.4D-01, -3.9D-01, r^2= 4.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.056902   3 H  s                50      0.971953  11 H  s         
-    39     -0.966722   9 H  s                 9      0.913085   1 C  pz        
-    48     -0.831828  10 C  pz               22     -0.650847   4 H  s         
-    45     -0.532437  10 C  s                24     -0.519107   5 H  s         
-    52      0.505081  12 H  s                47     -0.415096  10 C  py        
-
- Vector   25  Occ=0.000000D+00  E= 2.327829D-01
-              MO Center=  3.5D-02,  4.7D-02,  2.4D-01, r^2= 6.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.946990   5 H  s                52     -0.928649  12 H  s         
-    35     -0.855430   7 H  s                46      0.848689  10 C  px        
-     8      0.796231   1 C  py               22     -0.793252   4 H  s         
-    50      0.771381  11 H  s                37      0.639012   8 H  s         
-    15     -0.633838   2 C  s                45      0.580888  10 C  s         
-
- Vector   26  Occ=0.000000D+00  E= 2.570757D-01
-              MO Center= -3.5D-01,  8.4D-02, -5.2D-02, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.810008   2 C  s                 6     -1.127368   1 C  s         
-     7     -1.054939   1 C  px               45     -1.023263  10 C  s         
-    47      1.002737  10 C  py               30     -0.738407   6 C  s         
-    16     -0.638281   2 C  px               52     -0.460400  12 H  s         
-     8     -0.451870   1 C  py               46      0.452419  10 C  px        
-
- Vector   27  Occ=0.000000D+00  E= 3.437029D-01
-              MO Center=  2.8D-01,  3.1D-02,  3.9D-02, r^2= 4.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.856729   2 C  py               32     -1.300788   6 C  py        
-    47      1.268533  10 C  py               16      1.236237   2 C  px        
-     7      1.226540   1 C  px               37      1.181678   8 H  s         
-    45     -1.178125  10 C  s                35     -1.040245   7 H  s         
-     6      1.028959   1 C  s                31     -0.590580   6 C  px        
-
- Vector   28  Occ=0.000000D+00  E= 4.183796D-01
-              MO Center=  9.9D-01, -5.1D-01,  2.9D-01, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.937631   6 C  s                16      2.728468   2 C  px        
-    31      2.442224   6 C  px               15      2.287733   2 C  s         
-    17     -1.361596   2 C  py               32     -1.326824   6 C  py        
-     8      0.906825   1 C  py               46     -0.766936  10 C  px        
-    52      0.582006  12 H  s                 6      0.556782   1 C  s         
-
- Vector   29  Occ=0.000000D+00  E= 6.525300D-01
-              MO Center= -4.5D-01,  1.6D-01, -3.6D-02, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.579801   1 C  py               46     -0.488300  10 C  px        
-     4     -0.466016   1 C  py               47     -0.411720  10 C  py        
-    42      0.399849  10 C  px               27     -0.379470   6 C  px        
-    23      0.370345   5 H  s                51      0.334737  12 H  s         
-     7     -0.292129   1 C  px               31      0.292194   6 C  px        
-
-
- center of mass
- --------------
- x =   0.01779152 y =   0.00545293 z =   0.10729646
-
- moments of inertia (a.u.)
- ------------------
-         200.592437857840         -13.749565686216          -9.170536223351
-         -13.749565686216         225.106580718976          49.299405324577
-          -9.170536223351          49.299405324577         369.680104568637
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
-
-     1   1 0 0     -0.174481      0.198348      0.198348     -0.571178
-     1   0 1 0      0.038384     -0.303710     -0.303710      0.645804
-     1   0 0 1     -0.167255     -1.336987     -1.336987      2.506719
-
-     2   2 0 0    -19.039364    -73.315908    -73.315908    127.592453
-     2   1 1 0      0.244735     -4.731276     -4.731276      9.707287
-     2   1 0 1     -0.190425     -2.591722     -2.591722      4.993019
-     2   0 2 0    -19.180445    -66.086479    -66.086479    112.992513
-     2   0 1 1     -0.243357     15.247326     15.247326    -30.738009
-     2   0 0 2    -20.900888    -21.251724    -21.251724     21.602560
-
-
- Parallel integral file used      21 records with       0 large values
-
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-
-  charge          =   0.00
-  wavefunction    = closed shell
-
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 C      -2.415598  -1.331659   0.309999   -0.001742   0.001614  -0.002862
-   2 C       0.160359  -0.060580   0.362881   -0.000706   0.002482   0.001288
-   3 H      -3.035172  -1.650627  -1.660580   -0.003934  -0.001213  -0.003010
-   4 H      -3.874484  -0.141946   1.185332   -0.002327   0.001647  -0.002511
-   5 H      -2.331896  -3.158857   1.257913    0.002824   0.002545  -0.001594
-   6 C       2.372399  -1.229541   0.636570    0.000670   0.002051  -0.005072
-   7 H       2.512962  -3.205057   1.146157   -0.002171   0.002049  -0.000132
-   8 H       4.101415  -0.171728   0.257539   -0.000029   0.005294  -0.005515
-   9 H      -0.028315   2.005445  -2.708469    0.006529  -0.022721   0.009930
-  10 C       0.147088   2.563801  -0.723366    0.000129   0.001841   0.003740
-  11 H      -1.424595   3.727314  -0.037211    0.000374   0.001927   0.005824
-  12 H       1.923414   3.589133  -0.450464    0.000382   0.002483  -0.000087
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
-                 ----------------------------------------
- neb: finished bead                     8
- neb: final energy  -156.36174493860165     
- neb: running bead                     9
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                    Isobutene rearrangement - NEB calculations
-
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :    12
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: ***
-          AO basis - number of functions:    52
-                     number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                         B3LYP Method XC Potential
-                     Hartree-Fock (Exact) Exchange  0.200          
-                        Slater Exchange Functional  0.800 local    
-                    Becke 1988 Exchange Functional  0.720 non-local
-              Lee-Yang-Parr Correlation Functional  0.810          
-                  VWN I RPA Correlation Functional  0.190 local    
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          C                   0.70       49           9.0       434
-          H                   0.35       45          10.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:   556
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        *** iters           *** iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
-
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-
- Loading old vectors from job with title :
-
-Isobutene rearrangement - NEB calculations
-
-   Time after variat. SCF:    837.1
-   Time prior to 1st pass:    837.1
-
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214458
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.914D+05 #integrals = 8.793D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1143687
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3710729378 -2.76D+02  9.04D-05  2.03D-05   837.9
- d= 0,ls=0.0,diis     2   -156.3710778868 -4.95D-06  1.94D-05  3.37D-07   838.2
- d= 0,ls=0.0,diis     3   -156.3710779189 -3.21D-08  9.44D-06  3.29D-07   838.5
- d= 0,ls=0.0,diis     4   -156.3710779609 -4.20D-08  2.16D-06  1.34D-08   838.8
- d= 0,ls=0.0,diis     5   -156.3710779624 -1.53D-09  6.52D-07  2.56D-09   839.1
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3710779628 -3.40D-10  1.00D-07  1.98D-11   839.4
- d= 0,ls=0.0,diis     7   -156.3710779628 -2.61D-12  6.45D-08  3.31D-12   839.7
-
-
-         Total DFT energy =     -156.371077962781
-      One electron energy =     -444.993838556816
-           Coulomb energy =      193.764948206963
-    Exchange-Corr. energy =      -24.591415971254
- Nuclear repulsion energy =      119.449228358326
-
- Numeric. integr. density =       31.999982427678
-
-     Total iterative time =      2.6s
-
-
-
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
+    40      0.965358  10 C  s                 1      0.199624   1 C  s         
+    41      0.109698  10 C  s                45     -0.090515  10 C  s         
 
  Vector    4  Occ=2.000000D+00  E=-1.010103D+01
-              MO Center=  1.3D+00, -6.5D-01,  3.4D-01, r^2= 3.2D-02
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985103   6 C  s         
+    25      0.985102   6 C  s                26      0.106457   6 C  s         
+    30     -0.080970   6 C  s                15      0.025186   2 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.043474D-01
-              MO Center=  4.9D-02,  1.8D-02,  2.2D-02, r^2= 1.8D+00
+ Vector    5  Occ=2.000000D+00  E=-8.038483D-01
+              MO Center=  1.1D-01, -1.3D-01,  6.0D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.333460   2 C  s                45      0.244445  10 C  s         
-     6      0.233545   1 C  s                30      0.196586   6 C  s         
-    11      0.171058   2 C  s                10     -0.162039   2 C  s         
+    15      0.333543   2 C  s                45      0.240608  10 C  s         
+     6      0.238659   1 C  s                30      0.197062   6 C  s         
+    11      0.171459   2 C  s                10     -0.162086   2 C  s         
+    26      0.112853   6 C  s                25     -0.102176   6 C  s         
+    40     -0.100929  10 C  s                41      0.100371  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.902103D-01
-              MO Center= -6.7D-01,  5.9D-02, -6.9D-02, r^2= 2.8D+00
+ Vector    6  Occ=2.000000D+00  E=-6.904318D-01
+              MO Center= -5.3D-01, -5.3D-03, -1.5D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.508555   1 C  s                45     -0.404785  10 C  s         
-     1     -0.166763   1 C  s                 2      0.157858   1 C  s         
+     6      0.492661   1 C  s                45     -0.427169  10 C  s         
+     1     -0.161443   1 C  s                 2      0.152710   1 C  s         
+    40      0.139724  10 C  s                41     -0.131629  10 C  s         
+    13     -0.100984   2 C  py               23      0.097918   5 H  s         
+    12     -0.095000   2 C  px               19      0.091661   3 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.784666D-01
-              MO Center=  4.3D-01,  3.8D-02,  3.8D-02, r^2= 2.8D+00
+ Vector    7  Occ=2.000000D+00  E=-6.787499D-01
+              MO Center=  4.7D-01, -1.5D-01,  1.4D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.413981   6 C  s                45     -0.362604  10 C  s         
-     6     -0.209228   1 C  s                26      0.171173   6 C  s         
-    25     -0.162657   6 C  s                12      0.156923   2 C  px        
+    30      0.415531   6 C  s                45     -0.340010  10 C  s         
+     6     -0.237134   1 C  s                26      0.172423   6 C  s         
+    25     -0.163633   6 C  s                12      0.154165   2 C  px        
+    40      0.110859  10 C  s                41     -0.106225  10 C  s         
+    34      0.095767   7 H  s                36      0.093383   8 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.189263D-01
-              MO Center=  3.9D-01, -1.8D-01,  1.1D-01, r^2= 3.5D+00
+ Vector    8  Occ=2.000000D+00  E=-5.204579D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468712   2 C  s                30     -0.284111   6 C  s         
-    45     -0.190894  10 C  s                 6     -0.185542   1 C  s         
-    27     -0.184262   6 C  px               43     -0.154163  10 C  py        
+    15      0.465048   2 C  s                30     -0.282728   6 C  s         
+     6     -0.188116   1 C  s                45     -0.186631  10 C  s         
+    27     -0.179041   6 C  px                3      0.141896   1 C  px        
+    43     -0.140067  10 C  py               11      0.138530   2 C  s         
+    10     -0.134428   2 C  s                34     -0.127436   7 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.520493D-01
-              MO Center=  4.1D-01, -2.0D-01,  1.3D-01, r^2= 3.2D+00
+ Vector    9  Occ=2.000000D+00  E=-4.513940D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.4D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.250433   6 C  py                3     -0.173337   1 C  px        
-    34     -0.161259   7 H  s                32      0.159992   6 C  py        
-    13      0.151221   2 C  py        
+    28      0.224927   6 C  py                3     -0.174188   1 C  px        
+    34     -0.153878   7 H  s                13      0.151170   2 C  py        
+    32      0.144452   6 C  py               12      0.133994   2 C  px        
+    36      0.133994   8 H  s                42      0.129575  10 C  px        
+    35     -0.123405   7 H  s                27      0.122024   6 C  px        
 
- Vector   10  Occ=2.000000D+00  E=-4.433547D-01
-              MO Center=  7.6D-02, -6.5D-02,  7.6D-02, r^2= 3.4D+00
+ Vector   10  Occ=2.000000D+00  E=-4.440968D-01
+              MO Center=  1.4D-01, -2.0D-01,  1.3D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.216850   1 C  py               27      0.205825   6 C  px        
-    12     -0.175341   2 C  px               42     -0.168985  10 C  px        
-     8      0.156295   1 C  py               23     -0.155340   5 H  s         
+     4      0.197320   1 C  py               27      0.196298   6 C  px        
+    12     -0.177623   2 C  px               42     -0.176781  10 C  px        
+    23     -0.155545   5 H  s                51     -0.144676  12 H  s         
+     8      0.141423   1 C  py               46     -0.130065  10 C  px        
+    43     -0.127267  10 C  py               30      0.125575   6 C  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.316451D-01
-              MO Center= -6.1D-01,  4.2D-01, -2.4D-01, r^2= 2.7D+00
+ Vector   11  Occ=2.000000D+00  E=-4.310834D-01
+              MO Center= -5.3D-01,  2.0D-01, -3.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.244152  10 C  pz                5      0.216387   1 C  pz        
-    48      0.178804  10 C  pz                9      0.158621   1 C  pz        
-    38     -0.158875   9 H  s         
+    44      0.213157  10 C  pz                5      0.200859   1 C  pz        
+    48      0.156970  10 C  pz               38     -0.150429   9 H  s         
+     9      0.147121   1 C  pz               19     -0.137329   3 H  s         
+    39     -0.137373   9 H  s                 4      0.133184   1 C  py        
+    43      0.132739  10 C  py               14      0.131723   2 C  pz        
 
- Vector   12  Occ=2.000000D+00  E=-3.846752D-01
-              MO Center= -8.9D-01,  3.0D-01, -2.8D-01, r^2= 2.9D+00
+ Vector   12  Occ=2.000000D+00  E=-3.848002D-01
+              MO Center= -7.4D-01,  1.8D-01, -4.1D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.285007   1 C  pz               44     -0.239599  10 C  pz        
-     9      0.228055   1 C  pz               48     -0.191261  10 C  pz        
-    19     -0.184172   3 H  s                20     -0.170010   3 H  s         
-    38      0.165066   9 H  s         
+     5      0.251401   1 C  pz               44     -0.221248  10 C  pz        
+     9      0.201073   1 C  pz               19     -0.175229   3 H  s         
+    48     -0.175977  10 C  pz               38      0.170047   9 H  s         
+    20     -0.159653   3 H  s                43     -0.155974  10 C  py        
+    39      0.152856   9 H  s                21      0.150986   4 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.702791D-01
-              MO Center= -2.9D-01, -3.4D-01,  1.7D-01, r^2= 3.8D+00
+ Vector   13  Occ=2.000000D+00  E=-3.692394D-01
+              MO Center= -1.1D-01, -2.6D-01,  1.5D-01, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.230424   1 C  py               23     -0.191698   5 H  s         
-     8      0.185288   1 C  py               24     -0.180379   5 H  s         
-    42      0.174750  10 C  px               27     -0.171789   6 C  px        
-     3     -0.157996   1 C  px        
+    42      0.215931  10 C  px                4      0.207337   1 C  py        
+    23     -0.185649   5 H  s                24     -0.175563   5 H  s         
+    46      0.167982  10 C  px                8      0.165191   1 C  py        
+    51      0.153801  12 H  s                52      0.144980  12 H  s         
+    27     -0.144034   6 C  px                5     -0.136327   1 C  pz        
 
- Vector   14  Occ=2.000000D+00  E=-3.638465D-01
-              MO Center=  8.1D-02,  5.7D-01, -1.1D-01, r^2= 3.0D+00
+ Vector   14  Occ=2.000000D+00  E=-3.647133D-01
+              MO Center=  5.5D-02,  2.1D-01, -1.0D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.259132  10 C  px               12      0.241301   2 C  px        
-    46     -0.216167  10 C  px                3     -0.183345   1 C  px        
-    27     -0.182789   6 C  px               51     -0.162537  12 H  s         
-    52     -0.157885  12 H  s                16      0.151485   2 C  px        
+    12      0.232897   2 C  px               42     -0.217906  10 C  px        
+     3     -0.192851   1 C  px               27     -0.191833   6 C  px        
+    46     -0.184030  10 C  px                7     -0.148233   1 C  px        
+    16      0.145760   2 C  px               50      0.136574  11 H  s         
+    51     -0.136384  12 H  s                52     -0.130586  12 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.334647D-01
-              MO Center=  2.1D-01, -9.3D-02,  7.5D-02, r^2= 3.1D+00
+ Vector   15  Occ=2.000000D+00  E=-3.339613D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.259796   2 C  py               43     -0.241747  10 C  py        
-    47     -0.187327  10 C  py                3     -0.182086   1 C  px        
-    17      0.178300   2 C  py                4     -0.167188   1 C  py        
-    28     -0.163254   6 C  py               35      0.158482   7 H  s         
+    13      0.232497   2 C  py               43     -0.213519  10 C  py        
+     3     -0.196027   1 C  px               47     -0.165897  10 C  py        
+    17      0.160016   2 C  py                4     -0.157417   1 C  py        
+    35      0.155686   7 H  s                37     -0.152484   8 H  s         
+     7     -0.150267   1 C  px               12      0.150356   2 C  px        
 
- Vector   16  Occ=2.000000D+00  E=-2.408886D-01
-              MO Center=  5.5D-01, -2.7D-01,  1.7D-01, r^2= 2.2D+00
+ Vector   16  Occ=2.000000D+00  E=-2.412554D-01
+              MO Center=  6.0D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.364985   6 C  pz               29      0.336916   6 C  pz        
-    18      0.303553   2 C  pz               14      0.294912   2 C  pz        
+    33      0.332827   6 C  pz               29      0.306350   6 C  pz        
+    18      0.273912   2 C  pz               14      0.264920   2 C  pz        
+    32      0.177245   6 C  py               28      0.165695   6 C  py        
+    13      0.152055   2 C  py               17      0.148176   2 C  py        
+    39      0.130504   9 H  s                20      0.128676   3 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.522074D-02
-              MO Center=  4.6D-01, -2.5D-01,  1.5D-01, r^2= 2.6D+00
+ Vector   17  Occ=0.000000D+00  E= 3.559378D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.611900   6 C  pz               18      0.581404   2 C  pz        
-    14      0.357033   2 C  pz               20      0.333906   3 H  s         
-    29     -0.324909   6 C  pz               39      0.310690   9 H  s         
-    22     -0.203328   4 H  s                17      0.195503   2 C  py        
-    32     -0.184292   6 C  py               50     -0.185114  11 H  s         
+    33     -0.557003   6 C  pz               18      0.521803   2 C  pz        
+    14      0.321945   2 C  pz               17      0.309664   2 C  py        
+    20      0.306528   3 H  s                32     -0.303881   6 C  py        
+    39      0.302865   9 H  s                29     -0.295355   6 C  pz        
+    22     -0.222943   4 H  s                50     -0.207093  11 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.187046D-01
-              MO Center= -3.0D-01,  2.1D-01, -8.8D-02, r^2= 6.2D+00
+ Vector   18  Occ=0.000000D+00  E= 1.199093D-01
+              MO Center= -2.1D-01,  5.3D-02, -1.2D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.257118   1 C  s                45      1.199226  10 C  s         
-    52     -0.675480  12 H  s                22     -0.671434   4 H  s         
-    24     -0.659893   5 H  s                30      0.648711   6 C  s         
-    50     -0.634618  11 H  s                20     -0.614542   3 H  s         
-    39     -0.604963   9 H  s                37     -0.558980   8 H  s         
+     6      1.256249   1 C  s                45      1.225330  10 C  s         
+    52     -0.685826  12 H  s                24     -0.664737   5 H  s         
+    22     -0.658999   4 H  s                30      0.648443   6 C  s         
+    50     -0.640594  11 H  s                20     -0.628564   3 H  s         
+    39     -0.615584   9 H  s                37     -0.545697   8 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.578798D-01
-              MO Center= -1.6D-01,  4.2D-01, -7.9D-02, r^2= 5.7D+00
+ Vector   19  Occ=0.000000D+00  E= 1.583507D-01
+              MO Center= -1.0D-01,  2.4D-01, -1.4D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52     -0.875028  12 H  s                46      0.826618  10 C  px        
-    22      0.691928   4 H  s                50      0.693446  11 H  s         
-    24     -0.689580   5 H  s                37     -0.616345   8 H  s         
-    39      0.618379   9 H  s                20      0.528669   3 H  s         
-     8     -0.518466   1 C  py                7      0.496239   1 C  px        
+    52     -0.863405  12 H  s                46      0.808395  10 C  px        
+    24     -0.731809   5 H  s                50      0.707483  11 H  s         
+    22      0.671775   4 H  s                39      0.633257   9 H  s         
+    37     -0.583827   8 H  s                20      0.530726   3 H  s         
+     8     -0.487450   1 C  py                7      0.447432   1 C  px        
 
- Vector   20  Occ=0.000000D+00  E= 1.673848D-01
-              MO Center=  4.1D-01, -5.5D-01,  2.7D-01, r^2= 5.2D+00
+ Vector   20  Occ=0.000000D+00  E= 1.671867D-01
+              MO Center=  4.7D-01, -5.7D-01,  4.2D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.065967   7 H  s                37     -0.848268   8 H  s         
-    32      0.750121   6 C  py               24      0.679041   5 H  s         
-     8      0.641395   1 C  py                6      0.475732   1 C  s         
-    45     -0.458811  10 C  s                22     -0.428650   4 H  s         
-    50      0.399303  11 H  s                52     -0.383805  12 H  s         
+    35      1.055217   7 H  s                37     -0.852094   8 H  s         
+    32      0.677016   6 C  py               24      0.620172   5 H  s         
+     8      0.554830   1 C  py                6      0.537516   1 C  s         
+    45     -0.531916  10 C  s                22     -0.447867   4 H  s         
+    50      0.415645  11 H  s                20     -0.399346   3 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.835946D-01
-              MO Center= -7.8D-01,  1.9D-01, -2.4D-01, r^2= 6.0D+00
+ Vector   21  Occ=0.000000D+00  E= 1.837534D-01
+              MO Center= -6.2D-01,  3.5D-02, -2.9D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.746995   1 C  s                45     -1.543158  10 C  s         
-    24     -0.899542   5 H  s                20     -0.846279   3 H  s         
-    39      0.811278   9 H  s                50      0.735327  11 H  s         
-    22     -0.671178   4 H  s                52      0.659786  12 H  s         
-    47     -0.292112  10 C  py               37      0.269505   8 H  s         
+     6      1.709765   1 C  s                45     -1.556826  10 C  s         
+    24     -0.895806   5 H  s                20     -0.823659   3 H  s         
+    39      0.788861   9 H  s                52      0.727509  12 H  s         
+    50      0.708576  11 H  s                22     -0.692434   4 H  s         
+    37      0.297717   8 H  s                 7     -0.283667   1 C  px        
 
- Vector   22  Occ=0.000000D+00  E= 1.875496D-01
-              MO Center=  2.9D-01,  2.1D-03, -2.0D-01, r^2= 5.9D+00
+ Vector   22  Occ=0.000000D+00  E= 1.899776D-01
+              MO Center=  4.9D-01, -2.6D-01, -3.6D-02, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.267584   6 C  s                39      0.860914   9 H  s         
-    45     -0.835630  10 C  s                37     -0.819663   8 H  s         
-    35     -0.767248   7 H  s                22     -0.592393   4 H  s         
-    48      0.586039  10 C  pz               52      0.588441  12 H  s         
-    20      0.552226   3 H  s                24      0.489879   5 H  s         
+    30      1.384671   6 C  s                37     -0.872566   8 H  s         
+    35     -0.831091   7 H  s                45     -0.824621  10 C  s         
+    39      0.801723   9 H  s                52      0.583394  12 H  s         
+    20      0.546670   3 H  s                22     -0.539919   4 H  s         
+    24      0.518841   5 H  s                 6     -0.467983   1 C  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.005768D-01
-              MO Center= -3.5D-01, -2.5D-01,  1.4D-01, r^2= 5.7D+00
+ Vector   23  Occ=0.000000D+00  E= 2.005328D-01
+              MO Center= -3.6D-01, -3.1D-01,  1.5D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.221860   6 C  s                 9     -0.921892   1 C  pz        
-    20     -0.904599   3 H  s                22      0.874428   4 H  s         
-    35     -0.774406   7 H  s                37     -0.604968   8 H  s         
-    45     -0.602855  10 C  s                50      0.561430  11 H  s         
-    48     -0.515813  10 C  pz               52      0.476239  12 H  s         
+    30      1.158843   6 C  s                20     -0.926043   3 H  s         
+    22      0.894985   4 H  s                 9     -0.882640   1 C  pz        
+    35     -0.734343   7 H  s                50      0.617869  11 H  s         
+    37     -0.574816   8 H  s                45     -0.534872  10 C  s         
+    48     -0.505555  10 C  pz               24      0.457871   5 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.058912D-01
-              MO Center= -7.8D-01,  7.7D-01, -3.8D-01, r^2= 4.5D+00
+ Vector   24  Occ=0.000000D+00  E= 2.054412D-01
+              MO Center= -6.7D-01,  5.5D-01, -5.7D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50     -1.121397  11 H  s                39      1.065681   9 H  s         
-    48      0.963381  10 C  pz               20     -0.885335   3 H  s         
-    22      0.770025   4 H  s                 9     -0.751559   1 C  pz        
-    47      0.422390  10 C  py               45      0.329630  10 C  s         
-    30     -0.314470   6 C  s                52     -0.311045  12 H  s         
+    50     -1.110601  11 H  s                39      1.083172   9 H  s         
+    20     -0.884072   3 H  s                48      0.849842  10 C  pz        
+    22      0.800585   4 H  s                 9     -0.682437   1 C  pz        
+    47      0.604166  10 C  py                8     -0.361313   1 C  py        
+    30     -0.293865   6 C  s                35      0.258542   7 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.344431D-01
-              MO Center=  1.6D-01,  4.9D-02,  1.2D-01, r^2= 6.1D+00
+ Vector   25  Occ=0.000000D+00  E= 2.350221D-01
+              MO Center=  2.4D-01, -5.5D-02,  1.3D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52     -1.046650  12 H  s                24      1.005170   5 H  s         
-    46      0.868838  10 C  px               35     -0.759934   7 H  s         
-     8      0.752551   1 C  py               37      0.712351   8 H  s         
-    22     -0.635300   4 H  s                50      0.573489  11 H  s         
-    45      0.513013  10 C  s                32     -0.508444   6 C  py        
+    52     -1.075671  12 H  s                24      1.010409   5 H  s         
+    46      0.857064  10 C  px               37      0.750266   8 H  s         
+    35     -0.716274   7 H  s                 8      0.659107   1 C  py        
+    22     -0.619829   4 H  s                50      0.545208  11 H  s         
+    32     -0.468075   6 C  py                7     -0.449351   1 C  px        
 
- Vector   26  Occ=0.000000D+00  E= 2.517623D-01
-              MO Center= -3.4D-01,  1.1D-01, -7.4D-02, r^2= 3.6D+00
+ Vector   26  Occ=0.000000D+00  E= 2.508526D-01
+              MO Center= -2.5D-01, -1.6D-02, -9.5D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.827044   2 C  s                 6     -1.114819   1 C  s         
-    45     -1.031133  10 C  s                 7     -0.996785   1 C  px        
-    47      0.995029  10 C  py               30     -0.733857   6 C  s         
-    16     -0.631819   2 C  px                8     -0.516389   1 C  py        
-    46      0.346244  10 C  px               52     -0.313412  12 H  s         
+    15      2.854722   2 C  s                 6     -1.143948   1 C  s         
+    45     -1.035317  10 C  s                 7     -0.972231   1 C  px        
+    47      0.919083  10 C  py               30     -0.708540   6 C  s         
+    16     -0.603182   2 C  px                8     -0.545331   1 C  py        
+    48     -0.472985  10 C  pz               18     -0.352407   2 C  pz        
 
- Vector   27  Occ=0.000000D+00  E= 3.448022D-01
-              MO Center=  2.3D-01, -2.1D-02,  3.9D-02, r^2= 4.8D+00
+ Vector   27  Occ=0.000000D+00  E= 3.454720D-01
+              MO Center=  2.7D-01, -1.8D-01,  1.1D-01, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.906259   2 C  py               32     -1.281077   6 C  py        
-     7      1.272063   1 C  px               47      1.245843  10 C  py        
-    16      1.225437   2 C  px               37      1.146485   8 H  s         
-    45     -1.143964  10 C  s                 6      1.077344   1 C  s         
-    35     -1.074801   7 H  s                31     -0.654979   6 C  px        
+    17      1.797973   2 C  py                7      1.294993   1 C  px        
+    16      1.284322   2 C  px               32     -1.162726   6 C  py        
+    37      1.130354   8 H  s                45     -1.127135  10 C  s         
+     6      1.118372   1 C  s                47      1.122129  10 C  py        
+    35     -1.082674   7 H  s                18     -0.792225   2 C  pz        
 
- Vector   28  Occ=0.000000D+00  E= 4.302283D-01
-              MO Center=  1.0D+00, -5.2D-01,  2.8D-01, r^2= 3.4D+00
+ Vector   28  Occ=0.000000D+00  E= 4.340311D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.894284   6 C  s                16      2.691089   2 C  px        
-    31      2.480815   6 C  px               15      2.301220   2 C  s         
-    17     -1.382689   2 C  py               32     -1.317524   6 C  py        
-     8      0.918183   1 C  py               46     -0.792550  10 C  px        
-    52      0.626635  12 H  s                18      0.615432   2 C  pz        
+    30      2.880494   6 C  s                16     -2.596689   2 C  px        
+    31     -2.404825   6 C  px               15     -2.322120   2 C  s         
+    17      1.215161   2 C  py               32      1.196767   6 C  py        
+    18     -1.183717   2 C  pz               33     -1.046525   6 C  pz        
+     8     -0.857304   1 C  py               46      0.812952  10 C  px        
 
- Vector   29  Occ=0.000000D+00  E= 6.506349D-01
-              MO Center= -4.6D-01,  2.1D-01, -8.8D-02, r^2= 3.4D+00
+ Vector   29  Occ=0.000000D+00  E= 6.494840D-01
+              MO Center= -3.8D-01,  7.7D-02, -1.6D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.613033   1 C  py               46     -0.569038  10 C  px        
-     4     -0.482551   1 C  py               42      0.440036  10 C  px        
-    23      0.372652   5 H  s                51      0.348259  12 H  s         
-    27     -0.341552   6 C  px               47     -0.336453  10 C  py        
-    43      0.272489  10 C  py               15     -0.262332   2 C  s         
+    46     -0.598128  10 C  px                8      0.559517   1 C  py        
+    42      0.459210  10 C  px                4     -0.441401   1 C  py        
+     9     -0.377341   1 C  pz               23      0.370769   5 H  s         
+    51      0.353577  12 H  s                27     -0.315399   6 C  px        
+    47     -0.292096  10 C  py                5      0.273323   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.905417D-01
+              MO Center= -2.4D-01, -4.3D-01,  1.3D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.026378   1 C  px                3     -0.666479   1 C  px        
+    32     -0.609806   6 C  py               16      0.515162   2 C  px        
+    46     -0.452807  10 C  px               47      0.420556  10 C  py        
+    31     -0.406863   6 C  px               48     -0.371455  10 C  pz        
+     6      0.307634   1 C  s                34     -0.307077   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.007046D-01
+              MO Center=  3.3D-01, -9.8D-02,  4.3D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.747416  10 C  py               29     -0.583447   6 C  pz        
+     9      0.565451   1 C  pz               33      0.499116   6 C  pz        
+    43     -0.423514  10 C  py               16     -0.410041   2 C  px        
+    14     -0.395872   2 C  pz               17      0.329175   2 C  py        
+    15      0.278665   2 C  s                49     -0.270380  11 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.132397D-01
+              MO Center=  1.3D-01,  2.0D-01, -3.5D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.726708  10 C  py               16      0.709141   2 C  px        
+    48      0.682172  10 C  pz               15     -0.652436   2 C  s         
+     8      0.607412   1 C  py                7      0.519980   1 C  px        
+    43      0.497117  10 C  py               44     -0.464819  10 C  pz        
+    18      0.440628   2 C  pz               30     -0.432558   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.677557D-01
+              MO Center= -3.8D-01,  1.1D-01, -8.7D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.891780  10 C  pz                9      0.845849   1 C  pz        
+     8      0.562511   1 C  py               44      0.544576  10 C  pz        
+    47     -0.509039  10 C  py                5     -0.499084   1 C  pz        
+    19      0.345202   3 H  s                38     -0.344765   9 H  s         
+     4     -0.337917   1 C  py               21     -0.303905   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.118850D-01
+              MO Center=  6.8D-01, -3.5D-01,  3.9D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.796653   6 C  pz               29     -0.702938   6 C  pz        
+    32      0.497300   6 C  py               28     -0.443006   6 C  py        
+    17     -0.408609   2 C  py               16      0.358671   2 C  px        
+    14      0.347183   2 C  pz               48     -0.331749  10 C  pz        
+    18     -0.296305   2 C  pz               30     -0.275945   6 C  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.410187D-01
+              MO Center=  1.8D-01, -1.8D-01,  1.3D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.995968   2 C  py               47      0.760691  10 C  py        
+    13     -0.647538   2 C  py               16      0.613333   2 C  px        
+     7      0.588803   1 C  px               48     -0.511963  10 C  pz        
+     8      0.474286   1 C  py               34      0.459804   7 H  s         
+    18     -0.370177   2 C  pz               23      0.366488   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.509389D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.4D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.661938   8 H  s                31     -0.612898   6 C  px        
+     7     -0.598305   1 C  px               12      0.531960   2 C  px        
+    34      0.510993   7 H  s                30     -0.503003   6 C  s         
+    27      0.455758   6 C  px               46     -0.359988  10 C  px        
+    16     -0.346412   2 C  px               17     -0.322059   2 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.927881D-01
+              MO Center= -6.3D-02, -5.4D-02,  6.7D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.478717   2 C  pz               16      1.348199   2 C  px        
+    30     -1.161011   6 C  s                 9     -1.054635   1 C  pz        
+    46     -0.809049  10 C  px               45      0.718027  10 C  s         
+     6      0.697339   1 C  s                48     -0.652862  10 C  pz        
+    14     -0.552656   2 C  pz               24      0.499739   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.354609D-01
+              MO Center= -1.5D-01, -4.3D-03, -1.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.178722   2 C  px                8      1.143547   1 C  py        
+    17     -1.013009   2 C  py               48      0.952766  10 C  pz        
+    46     -0.888026  10 C  px               30     -0.844834   6 C  s         
+     9      0.758222   1 C  pz               50     -0.711181  11 H  s         
+    22     -0.706163   4 H  s                47      0.702877  10 C  py        
+
+ Vector   39  Occ=0.000000D+00  E= 9.738974D-01
+              MO Center= -5.7D-01,  1.4D-01, -3.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.958594   2 C  px               30     -0.791615   6 C  s         
+    18      0.587154   2 C  pz               19      0.502625   3 H  s         
+    38      0.498092   9 H  s                 8      0.489589   1 C  py        
+    21      0.481309   4 H  s                17     -0.475412   2 C  py        
+    49      0.474106  11 H  s                46     -0.468742  10 C  px        
+
+ Vector   40  Occ=0.000000D+00  E= 9.946077D-01
+              MO Center=  1.4D-01, -8.0D-02, -4.7D-03, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.334683  10 C  px               17     -1.042031   2 C  py        
+     8      0.865788   1 C  py               16     -0.820371   2 C  px        
+    52     -0.813702  12 H  s                 9     -0.767876   1 C  pz        
+    24      0.761315   5 H  s                 6     -0.732682   1 C  s         
+    35      0.704288   7 H  s                37     -0.701958   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042416D+00
+              MO Center= -5.8D-01,  1.2D-01, -3.7D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.757590   3 H  s                18      0.692672   2 C  pz        
+    39      0.620287   9 H  s                50     -0.599562  11 H  s         
+    19     -0.594903   3 H  s                38     -0.550812   9 H  s         
+    49      0.512454  11 H  s                21      0.500988   4 H  s         
+    22     -0.474369   4 H  s                33     -0.429981   6 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053742D+00
+              MO Center=  7.3D-01, -4.9D-01,  4.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.412072   6 C  py               35      1.265700   7 H  s         
+    37     -1.213233   8 H  s                31      0.844452   6 C  px        
+    46     -0.776629  10 C  px               28     -0.703718   6 C  py        
+    22      0.697231   4 H  s                 8     -0.584891   1 C  py        
+    33     -0.552950   6 C  pz               52      0.543302  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.079094D+00
+              MO Center= -8.0D-01,  2.9D-01, -7.1D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.060839   9 H  s                20      1.009445   3 H  s         
+    50      0.850433  11 H  s                22     -0.812353   4 H  s         
+    38      0.676052   9 H  s                19     -0.611207   3 H  s         
+     9      0.560348   1 C  pz               48     -0.524161  10 C  pz        
+    49     -0.496163  11 H  s                21      0.468722   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.088676D+00
+              MO Center= -2.5D-01, -2.5D-01,  1.8D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.838129   5 H  s                51     -0.656435  12 H  s         
+    24     -0.648408   5 H  s                32     -0.625736   6 C  py        
+    31     -0.506171   6 C  px               46      0.478516  10 C  px        
+    17     -0.459433   2 C  py               52      0.424472  12 H  s         
+    16     -0.418397   2 C  px                7     -0.415625   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.112616D+00
+              MO Center=  3.9D-01, -6.8D-02,  1.0D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.914490   5 H  s                52      0.910132  12 H  s         
+    51     -0.808501  12 H  s                23     -0.677551   5 H  s         
+    31      0.654063   6 C  px               37     -0.649997   8 H  s         
+    35     -0.619059   7 H  s                30      0.425239   6 C  s         
+     6     -0.413054   1 C  s                27     -0.411030   6 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.148037D+00
+              MO Center= -6.0D-01,  3.9D-01, -4.0D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.884770  12 H  s                47      0.850412  10 C  py        
+     8      0.757745   1 C  py               24      0.727237   5 H  s         
+    46      0.610561  10 C  px               45      0.556968  10 C  s         
+    50     -0.552905  11 H  s                 6     -0.547816   1 C  s         
+    49      0.510094  11 H  s                21     -0.488567   4 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167061D+00
+              MO Center=  1.7D-01, -2.0D-01,  2.0D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.728075   2 C  px               30     -1.657562   6 C  s         
+    31      1.394831   6 C  px               17     -1.377073   2 C  py        
+    18      1.270590   2 C  pz               35     -0.717554   7 H  s         
+    45      0.719068  10 C  s                15      0.702890   2 C  s         
+    37     -0.695861   8 H  s                32     -0.674299   6 C  py        
+
+ Vector   48  Occ=0.000000D+00  E= 1.425671D+00
+              MO Center=  4.9D-01, -3.2D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.302941   6 C  s                26     -1.253321   6 C  s         
+    11     -0.928222   2 C  s                15      0.898336   2 C  s         
+    16     -0.818418   2 C  px               37     -0.622616   8 H  s         
+    35     -0.594497   7 H  s                 2     -0.540475   1 C  s         
+    41     -0.542335  10 C  s                45      0.540760  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.510489D+00
+              MO Center=  6.4D-01, -4.3D-01,  3.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.083620   2 C  py               32     -2.234027   6 C  py        
+    16      2.210729   2 C  px               45     -1.495388  10 C  s         
+    31     -1.390902   6 C  px               18     -1.329538   2 C  pz        
+     6      1.320479   1 C  s                33      0.997434   6 C  pz        
+     7      0.840247   1 C  px               35     -0.790268   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.745338D+00
+              MO Center=  4.6D-01, -2.5D-01,  1.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.698955   6 C  s                 6     -2.035200   1 C  s         
+    45     -1.815761  10 C  s                16     -1.789016   2 C  px        
+    15     -1.759698   2 C  s                26     -1.302049   6 C  s         
+    41      0.969177  10 C  s                 2      0.935286   1 C  s         
+    31     -0.869800   6 C  px               11      0.707245   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.909110D+00
+              MO Center=  6.5D-02, -5.2D-02,  3.2D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.967718   2 C  s                45     -2.808002  10 C  s         
+     6     -2.531166   1 C  s                30     -2.211121   6 C  s         
+    11     -1.632588   2 C  s                41      0.993789  10 C  s         
+     2      0.894131   1 C  s                 7     -0.587367   1 C  px        
+    31      0.574439   6 C  px               52      0.492864  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.035798D+00
+              MO Center= -5.5D-01,  1.2D-01, -2.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.145061   1 C  s                45     -3.920282  10 C  s         
+    17      2.165092   2 C  py               16      1.615769   2 C  px        
+     2     -1.530982   1 C  s                41      1.458437  10 C  s         
+    18     -0.923491   2 C  pz               32     -0.845543   6 C  py        
+     7      0.762931   1 C  px               47      0.712190  10 C  py        
 
 
  center of mass
  --------------
- x =   0.01718561 y =   0.01075056 z =   0.04722169
+ x =   0.16259811 y =  -0.23389997 z =   0.10440825
 
  moments of inertia (a.u.)
  ------------------
-         207.441581459858         -12.935536930271         -11.126071018671
-         -12.935536930271         225.133351988134          53.958493732736
-         -11.126071018671          53.958493732736         371.925432817219
+         213.413374148696         -22.350406454620         -22.993125963490
+         -22.350406454620         250.714330513345          77.593829888193
+         -22.993125963490          77.593829888193         341.650527733192
 
      Multipole analysis of the density
      ---------------------------------
@@ -118677,19 +180534,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.172332      0.245163      0.245163     -0.662658
-     1   0 1 0      0.060768     -0.436015     -0.436015      0.932797
-     1   0 0 1     -0.116551     -0.474721     -0.474721      0.832892
+     1   1 0 0     -0.155891     -2.116674     -2.116674      4.077456
+     1   0 1 0      0.050500      3.520760      3.520760     -6.991019
+     1   0 0 1     -0.126690     -1.327623     -1.327623      2.528557
 
-     2   2 0 0    -19.013625    -72.611246    -72.611246    126.208868
-     2   1 1 0      0.183590     -4.467324     -4.467324      9.118239
-     2   1 0 1     -0.024998     -3.218475     -3.218475      6.411952
-     2   0 2 0    -19.122654    -67.651745    -67.651745    116.180835
-     2   0 1 1     -0.455188     16.730914     16.730914    -33.917015
-     2   0 0 2    -20.777358    -21.924003    -21.924003     23.070647
+     2   2 0 0    -19.089713    -71.315326    -71.315326    123.540940
+     2   1 1 0      0.268024     -6.876832     -6.876832     14.021687
+     2   1 0 1      0.115010     -6.985411     -6.985411     14.085833
+     2   0 2 0    -19.369333    -60.692675    -60.692675    102.016017
+     2   0 1 1     -0.744634     24.375047     24.375047    -49.494729
+     2   0 0 2    -20.467020    -31.562895    -31.562895     42.658770
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -118710,195 +180628,23092 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.386234  -1.360875   0.282333   -0.001161   0.000677  -0.000722
-   2 C       0.175576  -0.068066   0.201642   -0.000136   0.000857   0.003074
-   3 H      -3.160451  -1.528598  -1.644224   -0.001640  -0.000374  -0.001410
-   4 H      -3.755842  -0.250135   1.378533   -0.001617   0.000889  -0.001029
-   5 H      -2.242505  -3.257417   1.086943    0.000802   0.000612  -0.000889
-   6 C       2.371186  -1.222571   0.642192    0.000702   0.000895  -0.000642
-   7 H       2.477922  -3.189851   1.209311   -0.000930   0.000016  -0.000902
-   8 H       4.135803  -0.205674   0.352764    0.000066   0.003009  -0.003138
-   9 H      -0.424458   2.407769  -2.815319    0.001556  -0.007842   0.002461
-  10 C       0.113501   2.594837  -0.822463    0.000931  -0.000355   0.002012
-  11 H      -1.293223   3.766541   0.146661    0.000786   0.000224   0.000765
-  12 H       1.955917   3.530216  -0.703996    0.000640   0.001393   0.000419
+   1 C      -2.256580  -1.550861   0.369810    0.000051   0.000620  -0.000031
+   2 C       0.310167  -0.291551   0.253649   -0.000753   0.000398   0.000922
+   3 H      -2.860343  -2.052065  -1.552089    0.000823   0.000670   0.000146
+   4 H      -3.690605  -0.263701   1.137033   -0.000711  -0.000144  -0.000996
+   5 H      -2.214650  -3.269842   1.513038    0.000063   0.000579  -0.000596
+   6 C       2.415770  -1.317241   1.183283   -0.000698   0.000203  -0.000273
+   7 H       2.438722  -3.122928   2.154092    0.001294  -0.000053  -0.000808
+   8 H       4.224972  -0.382508   0.937003   -0.000842   0.000216  -0.001630
+   9 H      -0.018749   1.669189  -3.232535    0.001335  -0.003526   0.002127
+  10 C       0.371609   2.140458  -1.251555   -0.000314  -0.000210   0.001205
+  11 H      -1.066669   3.487794  -0.608275    0.000701   0.001023  -0.000030
+  12 H       2.218984   3.058208  -1.150831   -0.000949   0.000226  -0.000036
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ neb: finished bead                     4
+ neb: final energy  -156.37234533228207     
+ neb: running bead                     5
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:    121.1
+   Time prior to 1st pass:    121.1
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3726533894 -2.76D+02  2.45D-05  1.36D-06   121.1
+ d= 0,ls=0.0,diis     2   -156.3726536480 -2.59D-07  1.40D-05  2.18D-07   121.2
+ d= 0,ls=0.0,diis     3   -156.3726536309  1.71D-08  8.47D-06  3.52D-07   121.2
+
+
+         Total DFT energy =     -156.372653630901
+      One electron energy =     -444.653695665230
+           Coulomb energy =      193.593209146336
+    Exchange-Corr. energy =      -24.590408851745
+ Nuclear repulsion energy =      119.278241739739
+
+ Numeric. integr. density =       31.999993736643
+
+     Total iterative time =      0.1s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.013009D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.2D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985533   2 C  s                11      0.109967   2 C  s         
+    15     -0.094832   2 C  s                30      0.032883   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011301D+01
+              MO Center= -1.0D+00, -5.8D-01,  8.9D-02, r^2= 7.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.924220   1 C  s                40     -0.344764  10 C  s         
+     2      0.106293   1 C  s                 6     -0.091513   1 C  s         
+    41     -0.041471  10 C  s                45      0.040433  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011223D+01
+              MO Center=  2.5D-02,  8.9D-01, -5.7D-01, r^2= 7.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.923783  10 C  s                 1      0.343649   1 C  s         
+    41      0.104576  10 C  s                45     -0.085209  10 C  s         
+     2      0.037097   1 C  s                 6     -0.025819   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010172D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985083   6 C  s                26      0.106421   6 C  s         
+    30     -0.080815   6 C  s                15      0.025096   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.030698D-01
+              MO Center=  1.1D-01, -1.3D-01,  5.9D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.333483   2 C  s                 6      0.240825   1 C  s         
+    45      0.238994  10 C  s                30      0.197831   6 C  s         
+    11      0.171507   2 C  s                10     -0.161961   2 C  s         
+    26      0.112992   6 C  s                25     -0.102328   6 C  s         
+     1     -0.099717   1 C  s                40     -0.100213  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.901959D-01
+              MO Center= -5.1D-01,  2.4D-02, -1.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.486949   1 C  s                45     -0.433672  10 C  s         
+     1     -0.159640   1 C  s                 2      0.151013   1 C  s         
+    40      0.141980  10 C  s                41     -0.133892  10 C  s         
+    13     -0.101683   2 C  py               23      0.096877   5 H  s         
+    12     -0.092457   2 C  px               19      0.090617   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.787354D-01
+              MO Center=  4.6D-01, -1.6D-01,  1.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.415854   6 C  s                45     -0.333490  10 C  s         
+     6     -0.246003   1 C  s                26      0.172479   6 C  s         
+    25     -0.163593   6 C  s                12      0.155300   2 C  px        
+    40      0.108810  10 C  s                41     -0.104343  10 C  s         
+    34      0.095284   7 H  s                36      0.093731   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.208265D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.463829   2 C  s                30     -0.283127   6 C  s         
+     6     -0.188706   1 C  s                45     -0.183980  10 C  s         
+    27     -0.178752   6 C  px                3      0.140771   1 C  px        
+    43     -0.139510  10 C  py               11      0.138679   2 C  s         
+    10     -0.134449   2 C  s                34     -0.128179   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.512943D-01
+              MO Center=  4.5D-01, -2.8D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.222089   6 C  py                3     -0.175239   1 C  px        
+    13      0.154605   2 C  py               34     -0.150900   7 H  s         
+    32      0.143303   6 C  py               36      0.135399   8 H  s         
+    12      0.130239   2 C  px               42      0.129312  10 C  px        
+    27      0.126322   6 C  px               35     -0.121277   7 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.439939D-01
+              MO Center=  1.3D-01, -2.0D-01,  1.3D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.198183   1 C  py               27      0.194245   6 C  px        
+    12     -0.180193   2 C  px               42     -0.178187  10 C  px        
+    23     -0.156146   5 H  s                51     -0.144296  12 H  s         
+     8      0.142124   1 C  py               46     -0.131041  10 C  px        
+    30      0.123692   6 C  s                43     -0.123939  10 C  py        
+
+ Vector   11  Occ=2.000000D+00  E=-4.300063D-01
+              MO Center= -5.7D-01,  1.7D-01, -3.1D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.208732   1 C  pz               44      0.208538  10 C  pz        
+    48      0.154203  10 C  pz                9      0.153134   1 C  pz        
+    38     -0.144036   9 H  s                19     -0.141573   3 H  s         
+    14      0.133400   2 C  pz                4      0.132348   1 C  py        
+    21      0.132520   4 H  s                39     -0.132547   9 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.840307D-01
+              MO Center= -7.1D-01,  2.3D-01, -4.2D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.242863   1 C  pz               44     -0.230580  10 C  pz        
+     9      0.194291   1 C  pz               48     -0.183527  10 C  pz        
+    38      0.173643   9 H  s                19     -0.168872   3 H  s         
+    39      0.158095   9 H  s                43     -0.154142  10 C  py        
+    20     -0.153217   3 H  s                21      0.152698   4 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.692944D-01
+              MO Center=  4.9D-02, -5.7D-02,  5.7D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.248190  10 C  px                4      0.197381   1 C  py        
+    46      0.195280  10 C  px               51      0.174373  12 H  s         
+    23     -0.171010   5 H  s                52      0.164219  12 H  s         
+    24     -0.161879   5 H  s                 8      0.155290   1 C  py        
+    28     -0.153871   6 C  py                5     -0.123165   1 C  pz        
+
+ Vector   14  Occ=2.000000D+00  E=-3.654460D-01
+              MO Center= -8.8D-02, -1.1D-02, -1.7D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.230917   2 C  px               27     -0.209152   6 C  px        
+     3     -0.203624   1 C  px               42     -0.179402  10 C  px        
+     7     -0.156739   1 C  px               46     -0.153628  10 C  px        
+    16      0.144961   2 C  px               50      0.122845  11 H  s         
+    22      0.115705   4 H  s                31     -0.115370   6 C  px        
+
+ Vector   15  Occ=2.000000D+00  E=-3.339152D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.227790   2 C  py               43     -0.214200  10 C  py        
+     3     -0.200842   1 C  px               47     -0.167125  10 C  py        
+    12      0.156046   2 C  px               17      0.156744   2 C  py        
+     4     -0.155189   1 C  py                7     -0.154045   1 C  px        
+    35      0.153593   7 H  s                37     -0.154244   8 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.413944D-01
+              MO Center=  5.9D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.332022   6 C  pz               29      0.305679   6 C  pz        
+    18      0.270939   2 C  pz               14      0.262879   2 C  pz        
+    32      0.177822   6 C  py               28      0.165559   6 C  py        
+    13      0.155785   2 C  py               17      0.151885   2 C  py        
+    39      0.129321   9 H  s                20      0.128361   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.518043D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.556346   6 C  pz               18      0.519149   2 C  pz        
+    14      0.320339   2 C  pz               17      0.312745   2 C  py        
+    32     -0.302933   6 C  py               39      0.299219   9 H  s         
+    29     -0.296053   6 C  pz               20      0.293445   3 H  s         
+    22     -0.230567   4 H  s                50     -0.215899  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.200465D-01
+              MO Center= -2.0D-01,  5.0D-02, -1.2D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.253359   1 C  s                45      1.227534  10 C  s         
+    52     -0.693610  12 H  s                24     -0.669285   5 H  s         
+    22     -0.652445   4 H  s                30      0.653330   6 C  s         
+    50     -0.638423  11 H  s                20     -0.627274   3 H  s         
+    39     -0.610688   9 H  s                37     -0.546300   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.585295D-01
+              MO Center= -1.1D-01,  2.5D-01, -1.6D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.858274  12 H  s                46      0.814975  10 C  px        
+    24     -0.718425   5 H  s                50      0.712479  11 H  s         
+    22      0.666928   4 H  s                39      0.644410   9 H  s         
+    37     -0.593315   8 H  s                20      0.547021   3 H  s         
+     8     -0.484030   1 C  py               31      0.452985   6 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.665729D-01
+              MO Center=  4.5D-01, -5.9D-01,  4.1D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.056427   7 H  s                37     -0.840075   8 H  s         
+    32      0.674986   6 C  py               24      0.606065   5 H  s         
+     6      0.566627   1 C  s                45     -0.563030  10 C  s         
+     8      0.544658   1 C  py               22     -0.455569   4 H  s         
+    20     -0.433897   3 H  s                50      0.391427  11 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.836569D-01
+              MO Center= -6.0D-01,  3.5D-02, -2.9D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.690070   1 C  s                45     -1.558314  10 C  s         
+    24     -0.912011   5 H  s                20     -0.805448   3 H  s         
+    39      0.786207   9 H  s                52      0.740556  12 H  s         
+    50      0.701955  11 H  s                22     -0.682550   4 H  s         
+    37      0.308487   8 H  s                 7     -0.288710   1 C  px        
+
+ Vector   22  Occ=0.000000D+00  E= 1.905762D-01
+              MO Center=  5.7D-01, -3.1D-01,  3.0D-02, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.454103   6 C  s                37     -0.891149   8 H  s         
+    35     -0.878504   7 H  s                45     -0.837386  10 C  s         
+    39      0.754254   9 H  s                52      0.605921  12 H  s         
+    24      0.548964   5 H  s                20      0.513815   3 H  s         
+    22     -0.505650   4 H  s                 6     -0.502989   1 C  s         
+
+ Vector   23  Occ=0.000000D+00  E= 2.000446D-01
+              MO Center= -4.4D-01, -2.5D-01,  9.4D-02, r^2= 5.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.082475   6 C  s                20     -0.944500   3 H  s         
+    22      0.901526   4 H  s                 9     -0.894690   1 C  pz        
+    35     -0.689729   7 H  s                50      0.664073  11 H  s         
+    48     -0.541299  10 C  pz               37     -0.533629   8 H  s         
+    39     -0.496425   9 H  s                45     -0.491749  10 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.046741D-01
+              MO Center= -7.1D-01,  5.6D-01, -5.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50     -1.113013  11 H  s                39      1.072270   9 H  s         
+    20     -0.872612   3 H  s                48      0.844990  10 C  pz        
+    22      0.834350   4 H  s                 9     -0.678518   1 C  pz        
+    47      0.597956  10 C  py                8     -0.391786   1 C  py        
+    30     -0.260523   6 C  s                35      0.220496   7 H  s         
+
+ Vector   25  Occ=0.000000D+00  E= 2.350137D-01
+              MO Center=  2.6D-01, -4.3D-02,  1.1D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.091157  12 H  s                24      1.003355   5 H  s         
+    46      0.872483  10 C  px               37      0.768934   8 H  s         
+    35     -0.691453   7 H  s                 8      0.638501   1 C  py        
+    22     -0.604222   4 H  s                50      0.533410  11 H  s         
+     7     -0.470890   1 C  px               32     -0.469015   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.495569D-01
+              MO Center= -2.5D-01, -9.1D-03, -1.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.846380   2 C  s                 6     -1.149020   1 C  s         
+    45     -1.029464  10 C  s                 7     -0.953877   1 C  px        
+    47      0.907668  10 C  py               30     -0.692372   6 C  s         
+    16     -0.604161   2 C  px                8     -0.561576   1 C  py        
+    48     -0.506501  10 C  pz               18     -0.340717   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.450259D-01
+              MO Center=  2.7D-01, -1.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.796450   2 C  py                7      1.297545   1 C  px        
+    16      1.265978   2 C  px               32     -1.149495   6 C  py        
+    37      1.123406   8 H  s                 6      1.117611   1 C  s         
+    47      1.113598  10 C  py               45     -1.105920  10 C  s         
+    35     -1.080644   7 H  s                18     -0.798097   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.346062D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.865774   6 C  s                16     -2.589882   2 C  px        
+    31     -2.395619   6 C  px               15     -2.321126   2 C  s         
+    17      1.198556   2 C  py               18     -1.196148   2 C  pz        
+    32      1.191059   6 C  py               33     -1.074543   6 C  pz        
+     8     -0.854949   1 C  py               46      0.811227  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.492495D-01
+              MO Center= -3.7D-01,  7.5D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.606605  10 C  px                8      0.561716   1 C  py        
+    42      0.462285  10 C  px                4     -0.440703   1 C  py        
+     9     -0.376932   1 C  pz               23      0.370913   5 H  s         
+    51      0.354047  12 H  s                27     -0.315128   6 C  px        
+    47     -0.276073  10 C  py                5      0.273069   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.910117D-01
+              MO Center= -1.9D-01, -3.6D-01,  1.0D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.997631   1 C  px                3     -0.645857   1 C  px        
+    32     -0.613761   6 C  py               47      0.492023  10 C  py        
+    16      0.463435   2 C  px               46     -0.447872  10 C  px        
+    31     -0.405785   6 C  px               48     -0.375776  10 C  pz        
+    43     -0.328221  10 C  py               34     -0.311958   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.005070D-01
+              MO Center=  3.0D-01, -1.6D-01,  6.7D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.678068  10 C  py               29     -0.577775   6 C  pz        
+     9      0.558578   1 C  pz               33      0.482931   6 C  pz        
+    14     -0.408209   2 C  pz               16     -0.404474   2 C  px        
+    43     -0.387998  10 C  py                7     -0.319864   1 C  px        
+    17      0.284041   2 C  py               13     -0.276578   2 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.116621D-01
+              MO Center=  1.1D-01,  2.0D-01, -5.4D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.756621  10 C  py               16     -0.732622   2 C  px        
+    15      0.680306   2 C  s                48     -0.681380  10 C  pz        
+     8     -0.606538   1 C  py                7     -0.544296   1 C  px        
+    43     -0.506538  10 C  py               18     -0.455437   2 C  pz        
+    44      0.456269  10 C  pz               30      0.444581   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.675372D-01
+              MO Center= -3.9D-01,  9.8D-02, -1.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.879802  10 C  pz                9      0.869632   1 C  pz        
+     8      0.553429   1 C  py               44      0.530887  10 C  pz        
+     5     -0.508829   1 C  pz               47     -0.493547  10 C  py        
+    38     -0.343130   9 H  s                19      0.341267   3 H  s         
+     4     -0.336509   1 C  py               21     -0.304838   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.114746D-01
+              MO Center=  7.0D-01, -3.8D-01,  3.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.815373   6 C  pz               29     -0.717372   6 C  pz        
+    32      0.493522   6 C  py               28     -0.438160   6 C  py        
+    17     -0.367038   2 C  py               14      0.362365   2 C  pz        
+    18     -0.352986   2 C  pz               16      0.309246   2 C  px        
+    48     -0.283315  10 C  pz                9     -0.261471   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.403071D-01
+              MO Center=  1.2D-01, -2.0D-01,  1.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.035035   2 C  py               47      0.785596  10 C  py        
+    13     -0.646430   2 C  py                7      0.631257   1 C  px        
+    16      0.570874   2 C  px               48     -0.496785  10 C  pz        
+     8      0.460396   1 C  py               34      0.446875   7 H  s         
+    18     -0.437154   2 C  pz               23      0.379265   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.505799D-01
+              MO Center=  1.1D+00, -6.2D-01,  5.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.667596   8 H  s                31      0.646828   6 C  px        
+     7      0.572749   1 C  px               34     -0.531444   7 H  s         
+    12     -0.520152   2 C  px               30      0.487155   6 C  s         
+    27     -0.462145   6 C  px               46      0.349165  10 C  px        
+    16      0.338835   2 C  px               33      0.303316   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.969812D-01
+              MO Center= -6.9D-02,  1.5D-03,  2.3D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.474210   2 C  px               18      1.404698   2 C  pz        
+    30     -1.248919   6 C  s                 9     -1.023200   1 C  pz        
+    46     -0.882052  10 C  px                6      0.739163   1 C  s         
+    45      0.718721  10 C  s                48     -0.686601  10 C  pz        
+    24      0.535066   5 H  s                52      0.522396  12 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.343036D-01
+              MO Center= -1.4D-01, -5.4D-03, -1.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.094172   1 C  py               16      1.090265   2 C  px        
+    48      0.989813  10 C  pz               17     -0.980279   2 C  py        
+    46     -0.839554  10 C  px                9      0.825550   1 C  pz        
+    30     -0.750638   6 C  s                47      0.713612  10 C  py        
+    18     -0.709857   2 C  pz               50     -0.696694  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.732367D-01
+              MO Center= -5.6D-01,  1.7D-01, -3.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.960087   2 C  px               30     -0.781463   6 C  s         
+    18      0.555205   2 C  pz               38      0.499637   9 H  s         
+    19      0.494866   3 H  s                21      0.482637   4 H  s         
+    49      0.480753  11 H  s                 8      0.476882   1 C  py        
+    46     -0.477755  10 C  px               17     -0.469763   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.942564D-01
+              MO Center=  1.3D-01, -1.2D-01,  1.4D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.314314  10 C  px               17     -1.046823   2 C  py        
+     8      0.895898   1 C  py               16     -0.789706   2 C  px        
+    52     -0.787973  12 H  s                24      0.769478   5 H  s         
+     9     -0.753542   1 C  pz                6     -0.718492   1 C  s         
+    35      0.713463   7 H  s                37     -0.704057   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042413D+00
+              MO Center= -6.2D-01,  1.8D-01, -4.0D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.730333   3 H  s                18      0.692265   2 C  pz        
+    39      0.647286   9 H  s                50     -0.622350  11 H  s         
+    19     -0.583591   3 H  s                38     -0.573118   9 H  s         
+    49      0.527404  11 H  s                21      0.511594   4 H  s         
+    22     -0.504586   4 H  s                33     -0.404524   6 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.052961D+00
+              MO Center=  7.9D-01, -5.1D-01,  4.7D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.431954   6 C  py               35      1.285970   7 H  s         
+    37     -1.230725   8 H  s                31      0.860002   6 C  px        
+    46     -0.773661  10 C  px               28     -0.714980   6 C  py        
+    22      0.642558   4 H  s                 8     -0.584310   1 C  py        
+    33     -0.576614   6 C  pz               52      0.524860  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077979D+00
+              MO Center= -8.9D-01,  2.8D-01, -6.7D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.030034   9 H  s                20      1.024847   3 H  s         
+    50      0.873718  11 H  s                22     -0.854087   4 H  s         
+    38      0.648340   9 H  s                19     -0.625565   3 H  s         
+     9      0.578448   1 C  pz               48     -0.536662  10 C  pz        
+    49     -0.510013  11 H  s                21      0.500519   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.088213D+00
+              MO Center= -2.0D-01, -2.3D-01,  1.5D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.832258   5 H  s                51     -0.687406  12 H  s         
+    24     -0.650460   5 H  s                32     -0.616899   6 C  py        
+    31     -0.490085   6 C  px               52      0.475626  12 H  s         
+    17     -0.472761   2 C  py               46      0.457844  10 C  px        
+     7     -0.418313   1 C  px               16     -0.417845   2 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.111357D+00
+              MO Center=  4.1D-01, -8.0D-02,  1.1D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.936440  12 H  s                24      0.906411   5 H  s         
+    51     -0.806878  12 H  s                23     -0.687157   5 H  s         
+    31      0.686086   6 C  px               37     -0.670868   8 H  s         
+    35     -0.610291   7 H  s                27     -0.420388   6 C  px        
+    30      0.392959   6 C  s                 6     -0.385049   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.147538D+00
+              MO Center= -6.6D-01,  3.6D-01, -3.9D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.867771  12 H  s                47      0.804164  10 C  py        
+     8      0.792456   1 C  py               24      0.739685   5 H  s         
+    46      0.623567  10 C  px               45      0.588304  10 C  s         
+     6     -0.536974   1 C  s                50     -0.532650  11 H  s         
+    21     -0.506379   4 H  s                49      0.504873  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167676D+00
+              MO Center=  1.9D-01, -1.8D-01,  1.7D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.737101   2 C  px               30     -1.660741   6 C  s         
+    31      1.382824   6 C  px               17     -1.362718   2 C  py        
+    18      1.292377   2 C  pz               15      0.715357   2 C  s         
+    35     -0.707009   7 H  s                37     -0.703018   8 H  s         
+     6      0.691402   1 C  s                45      0.692228  10 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.424622D+00
+              MO Center=  4.9D-01, -3.2D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.296069   6 C  s                26     -1.250654   6 C  s         
+    11     -0.929808   2 C  s                15      0.902132   2 C  s         
+    16     -0.813041   2 C  px               37     -0.619446   8 H  s         
+    35     -0.593201   7 H  s                41     -0.544018  10 C  s         
+     2     -0.538992   1 C  s                45      0.534010  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.509085D+00
+              MO Center=  6.3D-01, -4.2D-01,  3.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.079501   2 C  py               32     -2.218738   6 C  py        
+    16      2.196287   2 C  px               45     -1.457196  10 C  s         
+    31     -1.386511   6 C  px                6      1.327498   1 C  s         
+    18     -1.334050   2 C  pz               33      0.989348   6 C  pz        
+     7      0.848821   1 C  px               35     -0.777140   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742913D+00
+              MO Center=  4.6D-01, -2.5D-01,  1.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.711023   6 C  s                 6     -1.991739   1 C  s         
+    45     -1.837317  10 C  s                15     -1.777053   2 C  s         
+    16     -1.765341   2 C  px               26     -1.306196   6 C  s         
+    41      0.967886  10 C  s                 2      0.925922   1 C  s         
+    31     -0.883742   6 C  px               11      0.712675   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.910290D+00
+              MO Center=  5.0D-02, -6.5D-02,  2.6D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.939031   2 C  s                45     -2.773192  10 C  s         
+     6     -2.586380   1 C  s                30     -2.182510   6 C  s         
+    11     -1.627122   2 C  s                41      0.982646  10 C  s         
+     2      0.918469   1 C  s                 7     -0.595558   1 C  px        
+    31      0.563803   6 C  px               52      0.495617  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034145D+00
+              MO Center= -5.5D-01,  1.3D-01, -2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.117945   1 C  s                45     -3.935873  10 C  s         
+    17      2.166816   2 C  py               16      1.606410   2 C  px        
+     2     -1.523622   1 C  s                41      1.462543  10 C  s         
+    18     -0.939533   2 C  pz               32     -0.858759   6 C  py        
+     7      0.758174   1 C  px               47      0.699517  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16074737 y =  -0.23389198 z =   0.09585478
+
+ moments of inertia (a.u.)
+ ------------------
+         214.691468226985         -22.145286870828         -23.254609072933
+         -22.145286870828         251.459936221507          78.505904535257
+         -23.254609072933          78.505904535257         341.879156528643
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.156375     -2.082606     -2.082606      4.008836
+     1   0 1 0      0.055022      3.508929      3.508929     -6.962835
+     1   0 0 1     -0.122597     -1.199886     -1.199886      2.277174
+
+     2   2 0 0    -19.090483    -71.264514    -71.264514    123.438545
+     2   1 1 0      0.249157     -6.815701     -6.815701     13.880559
+     2   1 0 1      0.139252     -7.048383     -7.048383     14.236018
+     2   0 2 0    -19.364039    -60.829297    -60.829297    102.294554
+     2   0 1 1     -0.786848     24.632856     24.632856    -50.052560
+     2   0 0 2    -20.450491    -31.823036    -31.823036     43.195581
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.256024  -1.553180   0.368416   -0.000111   0.000435   0.000378
+   2 C       0.312207  -0.297607   0.233548   -0.000744   0.000150   0.001155
+   3 H      -2.875134  -2.033743  -1.552568    0.001363   0.001004   0.000305
+   4 H      -3.677679  -0.265777   1.159511   -0.000763  -0.000014  -0.000837
+   5 H      -2.210622  -3.281708   1.498750   -0.000131   0.000233  -0.000363
+   6 C       2.414209  -1.315825   1.185933   -0.000632   0.000092   0.000932
+   7 H       2.440462  -3.123797   2.158804    0.001923  -0.001211  -0.000579
+   8 H       4.226490  -0.383642   0.947286   -0.000572   0.000089  -0.001342
+   9 H      -0.077247   1.731872  -3.256129    0.000415  -0.000932   0.000871
+  10 C       0.364760   2.142721  -1.270705   -0.000309  -0.000351   0.000579
+  11 H      -1.050810   3.496478  -0.591908    0.000462   0.000678  -0.001199
+  12 H       2.222455   3.040828  -1.189728   -0.000901  -0.000174   0.000100
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ neb: finished bead                     5
+ neb: final energy  -156.37265363090057     
+ neb: running bead                     6
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:    121.5
+   Time prior to 1st pass:    121.5
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3728489055 -2.76D+02  1.60D-05  5.52D-07   121.6
+ d= 0,ls=0.0,diis     2   -156.3728489931 -8.76D-08  1.08D-05  1.88D-07   121.6
+ d= 0,ls=0.0,diis     3   -156.3728489976 -4.50D-09  5.83D-06  1.54D-07   121.6
+
+
+         Total DFT energy =     -156.372848997592
+      One electron energy =     -444.623697408654
+           Coulomb energy =      193.577703401163
+    Exchange-Corr. energy =      -24.589959811497
+ Nuclear repulsion energy =      119.263104821396
+
+ Numeric. integr. density =       31.999993688691
+
+     Total iterative time =      0.1s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.013012D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.2D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985530   2 C  s                11      0.109954   2 C  s         
+    15     -0.094805   2 C  s                30      0.032905   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011298D+01
+              MO Center= -9.5D-01, -4.9D-01,  4.4D-02, r^2= 9.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.898017   1 C  s                40     -0.408319  10 C  s         
+     2      0.103446   1 C  s                 6     -0.089494   1 C  s         
+    41     -0.048657  10 C  s                45      0.046282  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011230D+01
+              MO Center= -4.4D-02,  8.0D-01, -5.3D-01, r^2= 9.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.897503  10 C  s                 1      0.407232   1 C  s         
+    41      0.101436  10 C  s                45     -0.082255  10 C  s         
+     2      0.044416   1 C  s                 6     -0.032089   1 C  s         
+    10      0.025675   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010184D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985078   6 C  s                26      0.106415   6 C  s         
+    30     -0.080825   6 C  s                15      0.025105   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.029830D-01
+              MO Center=  1.1D-01, -1.3D-01,  5.8D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.333225   2 C  s                 6      0.240950   1 C  s         
+    45      0.238933  10 C  s                30      0.198102   6 C  s         
+    11      0.171575   2 C  s                10     -0.161961   2 C  s         
+    26      0.113029   6 C  s                25     -0.102376   6 C  s         
+     1     -0.099802   1 C  s                40     -0.100089  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.901829D-01
+              MO Center= -5.0D-01,  4.0D-02, -1.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.483621   1 C  s                45     -0.437984  10 C  s         
+     1     -0.158530   1 C  s                 2      0.149940   1 C  s         
+    40      0.143411  10 C  s                41     -0.135289  10 C  s         
+    13     -0.102905   2 C  py               23      0.096382   5 H  s         
+    12     -0.090364   2 C  px               19      0.089807   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.787298D-01
+              MO Center=  4.5D-01, -1.8D-01,  1.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.416130   6 C  s                45     -0.327880  10 C  s         
+     6     -0.252436   1 C  s                26      0.172652   6 C  s         
+    25     -0.163729   6 C  s                12      0.156295   2 C  px        
+    40      0.107020  10 C  s                41     -0.102680  10 C  s         
+    34      0.095236   7 H  s                36      0.093949   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.208158D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.463692   2 C  s                30     -0.282981   6 C  s         
+     6     -0.188564   1 C  s                45     -0.184039  10 C  s         
+    27     -0.178365   6 C  px                3      0.140537   1 C  px        
+    43     -0.139699  10 C  py               11      0.138739   2 C  s         
+    10     -0.134467   2 C  s                34     -0.127985   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.513404D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.220432   6 C  py                3     -0.175119   1 C  px        
+    13      0.156051   2 C  py               34     -0.149615   7 H  s         
+    32      0.142335   6 C  py               36      0.136740   8 H  s         
+    27      0.129768   6 C  px               12      0.127448   2 C  px        
+    42      0.127345  10 C  px               35     -0.120396   7 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.439437D-01
+              MO Center=  1.4D-01, -2.0D-01,  1.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.198207   1 C  py               27      0.192116   6 C  px        
+    12     -0.182528   2 C  px               42     -0.180613  10 C  px        
+    23     -0.155644   5 H  s                51     -0.145160  12 H  s         
+     8      0.142049   1 C  py               46     -0.132803  10 C  px        
+    30      0.124136   6 C  s                43     -0.121922  10 C  py        
+
+ Vector   11  Occ=2.000000D+00  E=-4.299428D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.1D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.210199   1 C  pz               44      0.209147  10 C  pz        
+     9      0.154355   1 C  pz               48      0.154630  10 C  pz        
+    38     -0.142177   9 H  s                19     -0.141018   3 H  s         
+    14      0.133894   2 C  pz               21      0.133635   4 H  s         
+     4      0.131178   1 C  py               20     -0.130666   3 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.840007D-01
+              MO Center= -7.2D-01,  2.4D-01, -4.1D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.241052   1 C  pz               44     -0.232784  10 C  pz        
+     9      0.192843   1 C  pz               48     -0.185543  10 C  pz        
+    38      0.171807   9 H  s                19     -0.166904   3 H  s         
+    39      0.156518   9 H  s                21      0.154847   4 H  s         
+    20     -0.151397   3 H  s                43     -0.151183  10 C  py        
+
+ Vector   13  Occ=2.000000D+00  E=-3.692917D-01
+              MO Center=  6.4D-02, -5.3D-02,  4.3D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.249507  10 C  px                4      0.195776   1 C  py        
+    46      0.196462  10 C  px               51      0.176017  12 H  s         
+    23     -0.170341   5 H  s                52      0.165789  12 H  s         
+    24     -0.161181   5 H  s                28     -0.155343   6 C  py        
+     8      0.154005   1 C  py                5     -0.124012   1 C  pz        
+
+ Vector   14  Occ=2.000000D+00  E=-3.653957D-01
+              MO Center= -9.6D-02, -3.2D-02, -1.7D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.230019   2 C  px               27     -0.209336   6 C  px        
+     3     -0.204266   1 C  px               42     -0.176729  10 C  px        
+     7     -0.157360   1 C  px               46     -0.151550  10 C  px        
+    16      0.144568   2 C  px               50      0.119325  11 H  s         
+    31     -0.115456   6 C  px               22      0.114808   4 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.339933D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.227378   2 C  py               43     -0.215950  10 C  py        
+     3     -0.202134   1 C  px               47     -0.168633  10 C  py        
+    12      0.156828   2 C  px               17      0.156513   2 C  py        
+     7     -0.155029   1 C  px                4     -0.153771   1 C  py        
+    37     -0.154234   8 H  s                35      0.153372   7 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.414909D-01
+              MO Center=  5.9D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.330186   6 C  pz               29      0.304142   6 C  pz        
+    18      0.269491   2 C  pz               14      0.262683   2 C  pz        
+    32      0.180035   6 C  py               28      0.167236   6 C  py        
+    13      0.156108   2 C  py               17      0.153059   2 C  py        
+    39      0.128505   9 H  s                20      0.127792   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.528580D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.554357   6 C  pz               18      0.520063   2 C  pz        
+    14      0.319919   2 C  pz               17      0.312644   2 C  py        
+    32     -0.306164   6 C  py               29     -0.295606   6 C  pz        
+    39      0.291943   9 H  s                20      0.286448   3 H  s         
+    22     -0.237355   4 H  s                50     -0.225303  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.200113D-01
+              MO Center= -2.0D-01,  4.4D-02, -1.2D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.250257   1 C  s                45      1.228411  10 C  s         
+    52     -0.694876  12 H  s                24     -0.672433   5 H  s         
+    30      0.656759   6 C  s                22     -0.647006   4 H  s         
+    50     -0.634602  11 H  s                20     -0.627059   3 H  s         
+    39     -0.612256   9 H  s                37     -0.544623   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.583311D-01
+              MO Center= -1.2D-01,  2.3D-01, -1.7D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.849393  12 H  s                46      0.815488  10 C  px        
+    24     -0.721911   5 H  s                50      0.705788  11 H  s         
+    22      0.658521   4 H  s                39      0.654886   9 H  s         
+    37     -0.583304   8 H  s                20      0.566106   3 H  s         
+     8     -0.487793   1 C  py                7      0.447888   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.664214D-01
+              MO Center=  4.7D-01, -5.7D-01,  4.0D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.046485   7 H  s                37     -0.854070   8 H  s         
+    32      0.672642   6 C  py               24      0.600827   5 H  s         
+     6      0.563350   1 C  s                45     -0.561537  10 C  s         
+     8      0.542358   1 C  py               22     -0.446972   4 H  s         
+    20     -0.433186   3 H  s                50      0.376805  11 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.836189D-01
+              MO Center= -6.0D-01,  5.9D-02, -2.8D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.685157   1 C  s                45     -1.570766  10 C  s         
+    24     -0.900826   5 H  s                20     -0.790842   3 H  s         
+    39      0.783056   9 H  s                52      0.751119  12 H  s         
+    50      0.708968  11 H  s                22     -0.701427   4 H  s         
+    37      0.297503   8 H  s                 7     -0.294825   1 C  px        
+
+ Vector   22  Occ=0.000000D+00  E= 1.915755D-01
+              MO Center=  6.2D-01, -3.7D-01,  9.1D-02, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.509680   6 C  s                35     -0.913932   7 H  s         
+    37     -0.906477   8 H  s                45     -0.826569  10 C  s         
+    39      0.703515   9 H  s                52      0.621071  12 H  s         
+    24      0.576013   5 H  s                 6     -0.544005   1 C  s         
+    20      0.497231   3 H  s                22     -0.472519   4 H  s         
+
+ Vector   23  Occ=0.000000D+00  E= 1.993785D-01
+              MO Center= -4.4D-01, -1.4D-01,  3.8D-02, r^2= 5.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.028200   6 C  s                20     -0.911985   3 H  s         
+    22      0.886108   4 H  s                 9     -0.869972   1 C  pz        
+    50      0.737519  11 H  s                35     -0.651996   7 H  s         
+    48     -0.605099  10 C  pz               39     -0.578493   9 H  s         
+    37     -0.516145   8 H  s                45     -0.474225  10 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.044865D-01
+              MO Center= -7.8D-01,  5.1D-01, -5.4D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50     -1.083382  11 H  s                39      1.053040   9 H  s         
+    20     -0.912397   3 H  s                22      0.882564   4 H  s         
+    48      0.831307  10 C  pz                9     -0.716817   1 C  pz        
+    47      0.570059  10 C  py                8     -0.417347   1 C  py        
+    44      0.213499  10 C  pz               46     -0.201396  10 C  px        
+
+ Vector   25  Occ=0.000000D+00  E= 2.351639D-01
+              MO Center=  2.6D-01, -6.4D-02,  1.0D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.090525  12 H  s                24      1.010584   5 H  s         
+    46      0.878165  10 C  px               37      0.770751   8 H  s         
+    35     -0.694454   7 H  s                 8      0.624590   1 C  py        
+    22     -0.580999   4 H  s                50      0.524991  11 H  s         
+     7     -0.486883   1 C  px               32     -0.473257   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.493440D-01
+              MO Center= -2.5D-01, -4.4D-03, -1.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.846475   2 C  s                 6     -1.144516   1 C  s         
+    45     -1.038146  10 C  s                 7     -0.942916   1 C  px        
+    47      0.912983  10 C  py               30     -0.686859   6 C  s         
+    16     -0.605219   2 C  px                8     -0.573123   1 C  py        
+    48     -0.511864  10 C  pz               18     -0.330763   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.449195D-01
+              MO Center=  2.6D-01, -1.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.798865   2 C  py                7      1.299155   1 C  px        
+    16      1.265186   2 C  px               32     -1.148013   6 C  py        
+     6      1.119602   1 C  s                37      1.120139   8 H  s         
+    47      1.112962  10 C  py               45     -1.106927  10 C  s         
+    35     -1.083528   7 H  s                18     -0.798702   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.352104D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.862187   6 C  s                16     -2.581643   2 C  px        
+    31     -2.393181   6 C  px               15     -2.322704   2 C  s         
+    18     -1.207687   2 C  pz               17      1.197722   2 C  py        
+    32      1.179512   6 C  py               33     -1.095847   6 C  pz        
+     8     -0.852446   1 C  py               46      0.812125  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.491331D-01
+              MO Center= -3.7D-01,  7.9D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.612674  10 C  px                8      0.566251   1 C  py        
+    42      0.465295  10 C  px                4     -0.443191   1 C  py        
+     9     -0.373637   1 C  pz               23      0.369769   5 H  s         
+    51      0.355423  12 H  s                27     -0.310735   6 C  px        
+     5      0.272238   1 C  pz               47     -0.271112  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.913735D-01
+              MO Center= -1.6D-01, -3.2D-01,  8.8D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.979741   1 C  px                3     -0.632868   1 C  px        
+    32     -0.611359   6 C  py               47      0.523895  10 C  py        
+    46     -0.438845  10 C  px               16      0.433495   2 C  px        
+    31     -0.408280   6 C  px               48     -0.384855  10 C  pz        
+    43     -0.347664  10 C  py               34     -0.313089   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.009941D-01
+              MO Center=  3.1D-01, -2.0D-01,  9.4D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.612857  10 C  py               29     -0.577968   6 C  pz        
+     9      0.552941   1 C  pz               33      0.483727   6 C  pz        
+    14     -0.424109   2 C  pz               16     -0.356264   2 C  px        
+    43     -0.349383  10 C  py                7     -0.313105   1 C  px        
+    48      0.294027  10 C  pz               13     -0.283121   2 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.110443D-01
+              MO Center=  7.9D-02,  2.0D-01, -7.1D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.787577  10 C  py               16      0.768405   2 C  px        
+    15     -0.694892   2 C  s                48      0.661349  10 C  pz        
+     8      0.606303   1 C  py                7      0.581619   1 C  px        
+    43      0.522563  10 C  py               18      0.463088   2 C  pz        
+    30     -0.463444   6 C  s                 3     -0.444503   1 C  px        
+
+ Vector   33  Occ=0.000000D+00  E= 7.675672D-01
+              MO Center= -3.8D-01,  9.0D-02, -1.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.876675   1 C  pz               48     -0.878469  10 C  pz        
+     8      0.547487   1 C  py               44      0.526223  10 C  pz        
+     5     -0.512034   1 C  pz               47     -0.498464  10 C  py        
+    19      0.337898   3 H  s                38     -0.338364   9 H  s         
+     4     -0.330711   1 C  py               21     -0.309086   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.119588D-01
+              MO Center=  7.1D-01, -3.9D-01,  3.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.822237   6 C  pz               29     -0.720121   6 C  pz        
+    32      0.494375   6 C  py               28     -0.436405   6 C  py        
+    18     -0.389289   2 C  pz               14      0.377955   2 C  pz        
+    17     -0.353140   2 C  py               16      0.270807   2 C  px        
+    48     -0.260242  10 C  pz               13      0.256881   2 C  py        
+
+ Vector   35  Occ=0.000000D+00  E= 8.407271D-01
+              MO Center=  1.0D-01, -1.9D-01,  1.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.036740   2 C  py               47      0.792530  10 C  py        
+    13     -0.644546   2 C  py                7      0.639093   1 C  px        
+    16      0.580634   2 C  px               48     -0.488944  10 C  pz        
+     8      0.466801   1 C  py               18     -0.447411   2 C  pz        
+    34      0.434643   7 H  s                23      0.382209   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.502359D-01
+              MO Center=  1.1D+00, -6.3D-01,  5.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.670839   8 H  s                31      0.652187   6 C  px        
+     7      0.561103   1 C  px               34     -0.541174   7 H  s         
+    12     -0.512613   2 C  px               30      0.489783   6 C  s         
+    27     -0.464725   6 C  px               46      0.346916  10 C  px        
+    16      0.325199   2 C  px               33      0.301502   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.984892D-01
+              MO Center= -8.0D-02,  8.8D-03,  2.0D-03, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.574032   2 C  px               18      1.332350   2 C  pz        
+    30     -1.323996   6 C  s                 9     -0.973421   1 C  pz        
+    46     -0.956610  10 C  px                6      0.767733   1 C  s         
+    45      0.739494  10 C  s                48     -0.633450  10 C  pz        
+     8      0.578321   1 C  py               24      0.558278   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.327054D-01
+              MO Center= -1.3D-01, -1.2D-02, -1.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.049846  10 C  pz                8      1.040622   1 C  py        
+    16      0.962929   2 C  px               17     -0.955417   2 C  py        
+     9      0.909321   1 C  pz               18     -0.821986   2 C  pz        
+    46     -0.751840  10 C  px               47      0.726760  10 C  py        
+    50     -0.674380  11 H  s                22     -0.664042   4 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.730589D-01
+              MO Center= -5.6D-01,  1.7D-01, -3.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.958360   2 C  px               30     -0.776757   6 C  s         
+    18      0.538448   2 C  pz               38      0.499491   9 H  s         
+    19      0.493555   3 H  s                21      0.484118   4 H  s         
+    46     -0.482031  10 C  px               49      0.483704  11 H  s         
+     8      0.471734   1 C  py               17     -0.469798   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.939843D-01
+              MO Center=  1.3D-01, -1.2D-01,  2.2D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.315677  10 C  px               17     -1.048354   2 C  py        
+     8      0.908131   1 C  py               16     -0.779814   2 C  px        
+    52     -0.781092  12 H  s                24      0.769650   5 H  s         
+     9     -0.741257   1 C  pz                6     -0.715461   1 C  s         
+    35      0.712265   7 H  s                37     -0.704580   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042815D+00
+              MO Center= -6.6D-01,  2.0D-01, -4.0D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.722476   3 H  s                18      0.690864   2 C  pz        
+    39      0.646167   9 H  s                50     -0.627650  11 H  s         
+    19     -0.584891   3 H  s                38     -0.572729   9 H  s         
+    22     -0.542452   4 H  s                49      0.535743  11 H  s         
+    21      0.527284   4 H  s                14     -0.384484   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.052836D+00
+              MO Center=  8.4D-01, -5.2D-01,  4.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.445332   6 C  py               35      1.298100   7 H  s         
+    37     -1.252967   8 H  s                31      0.889848   6 C  px        
+    46     -0.772324  10 C  px               28     -0.721009   6 C  py        
+    22      0.595913   4 H  s                33     -0.594463   6 C  pz        
+     8     -0.581422   1 C  py               24     -0.512851   5 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077852D+00
+              MO Center= -9.2D-01,  3.1D-01, -6.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.016862   3 H  s                39     -1.020220   9 H  s         
+    50      0.894122  11 H  s                22     -0.876878   4 H  s         
+    38      0.638398   9 H  s                19     -0.620358   3 H  s         
+     9      0.584030   1 C  pz               48     -0.549725  10 C  pz        
+    49     -0.527632  11 H  s                21      0.517817   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.087661D+00
+              MO Center= -1.6D-01, -1.9D-01,  1.2D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.821286   5 H  s                51     -0.710241  12 H  s         
+    24     -0.641080   5 H  s                32     -0.602252   6 C  py        
+    52      0.507013  12 H  s                17     -0.482824   2 C  py        
+    31     -0.469374   6 C  px               46      0.448879  10 C  px        
+    16     -0.416540   2 C  px                7     -0.408405   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110895D+00
+              MO Center=  3.9D-01, -1.2D-01,  1.2D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.940960  12 H  s                24      0.917408   5 H  s         
+    51     -0.798491  12 H  s                23     -0.705998   5 H  s         
+    31      0.686599   6 C  px               37     -0.667948   8 H  s         
+    35     -0.605158   7 H  s                27     -0.419958   6 C  px        
+    30      0.386944   6 C  s                 6     -0.369912   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.147039D+00
+              MO Center= -6.6D-01,  3.4D-01, -3.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.863536  12 H  s                 8      0.798134   1 C  py        
+    47      0.786054  10 C  py               24      0.749411   5 H  s         
+    46      0.632433  10 C  px               45      0.587144  10 C  s         
+     6     -0.540133   1 C  s                50     -0.516787  11 H  s         
+    21     -0.503676   4 H  s                49      0.500172  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167518D+00
+              MO Center=  2.1D-01, -1.9D-01,  1.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.738718   2 C  px               30     -1.659182   6 C  s         
+    31      1.386351   6 C  px               17     -1.354924   2 C  py        
+    18      1.308049   2 C  pz               15      0.715850   2 C  s         
+    35     -0.712478   7 H  s                37     -0.710538   8 H  s         
+     6      0.691907   1 C  s                45      0.690617  10 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.424161D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.294109   6 C  s                26     -1.249477   6 C  s         
+    11     -0.930594   2 C  s                15      0.903328   2 C  s         
+    16     -0.810667   2 C  px               37     -0.616992   8 H  s         
+    35     -0.594328   7 H  s                41     -0.543875  10 C  s         
+     2     -0.539403   1 C  s                45      0.529513  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.510326D+00
+              MO Center=  6.3D-01, -4.2D-01,  3.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.082985   2 C  py               32     -2.211274   6 C  py        
+    16      2.192768   2 C  px               45     -1.439717  10 C  s         
+    31     -1.401758   6 C  px               18     -1.340357   2 C  pz        
+     6      1.333212   1 C  s                33      0.986694   6 C  pz        
+     7      0.855747   1 C  px               35     -0.770831   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742290D+00
+              MO Center=  4.6D-01, -2.6D-01,  1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.716787   6 C  s                 6     -1.975126   1 C  s         
+    45     -1.848272  10 C  s                15     -1.780652   2 C  s         
+    16     -1.747713   2 C  px               26     -1.308325   6 C  s         
+    41      0.964734  10 C  s                 2      0.926158   1 C  s         
+    31     -0.895586   6 C  px               11      0.714064   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.911030D+00
+              MO Center=  4.7D-02, -7.3D-02,  2.4D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.938886   2 C  s                45     -2.756446  10 C  s         
+     6     -2.607327   1 C  s                30     -2.182744   6 C  s         
+    11     -1.625588   2 C  s                41      0.977310  10 C  s         
+     2      0.928010   1 C  s                 7     -0.598990   1 C  px        
+    31      0.567187   6 C  px               52      0.498678  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034826D+00
+              MO Center= -5.4D-01,  1.4D-01, -2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.111036   1 C  s                45     -3.959796  10 C  s         
+    17      2.185090   2 C  py               16      1.608959   2 C  px        
+     2     -1.517871   1 C  s                41      1.467159  10 C  s         
+    18     -0.950515   2 C  pz               32     -0.866495   6 C  py        
+     7      0.759603   1 C  px               47      0.703622  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16160482 y =  -0.23574473 z =   0.09131147
+
+ moments of inertia (a.u.)
+ ------------------
+         215.124928660588         -22.221288983809         -23.446638554180
+         -22.221288983809         251.424258746670          78.698575953422
+         -23.446638554180          78.698575953422         341.768194898957
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.157683     -2.092235     -2.092235      4.026787
+     1   0 1 0      0.059553      3.533541      3.533541     -7.007529
+     1   0 0 1     -0.114410     -1.141894     -1.141894      2.169378
+
+     2   2 0 0    -19.096366    -71.174771    -71.174771    123.253177
+     2   1 1 0      0.256405     -6.835990     -6.835990     13.928385
+     2   1 0 1      0.155424     -7.103502     -7.103502     14.362428
+     2   0 2 0    -19.374780    -60.897773    -60.897773    102.420767
+     2   0 1 1     -0.793734     24.683064     24.683064    -50.159862
+     2   0 0 2    -20.433384    -31.898959    -31.898959     43.364533
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.252796  -1.557524   0.365052   -0.000111   0.000358   0.000337
+   2 C       0.315761  -0.303671   0.217993   -0.000758   0.000107   0.000931
+   3 H      -2.897614  -2.020301  -1.551624    0.001216   0.000923   0.000321
+   4 H      -3.660212  -0.273290   1.186375   -0.000573   0.000037  -0.000734
+   5 H      -2.197364  -3.295253   1.480958   -0.000088   0.000213  -0.000330
+   6 C       2.413929  -1.315463   1.186197   -0.000571   0.000075   0.000901
+   7 H       2.430742  -3.117412   2.171148    0.001738  -0.001235  -0.000368
+   8 H       4.228067  -0.382739   0.961627   -0.000391   0.000143  -0.001107
+   9 H      -0.128136   1.759705  -3.256204    0.000307  -0.000535   0.000567
+  10 C       0.363295   2.142886  -1.276587   -0.000322  -0.000309   0.000389
+  11 H      -1.021987   3.504678  -0.552128    0.000435   0.000503  -0.001053
+  12 H       2.232155   3.019719  -1.226711   -0.000882  -0.000280   0.000147
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ neb: finished bead                     6
+ neb: final energy  -156.37284899759203     
+ neb: running bead                     7
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:    121.9
+   Time prior to 1st pass:    121.9
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3730102109 -2.76D+02  1.30D-05  3.37D-07   122.0
+ d= 0,ls=0.0,diis     2   -156.3730102497 -3.88D-08  9.28D-06  1.77D-07   122.0
+
+
+         Total DFT energy =     -156.373010249719
+      One electron energy =     -444.620767625549
+           Coulomb energy =      193.575584865034
+    Exchange-Corr. energy =      -24.589906267913
+ Nuclear repulsion energy =      119.262078778709
+
+ Numeric. integr. density =       31.999994344621
+
+     Total iterative time =      0.1s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.013012D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.1D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985527   2 C  s                11      0.109949   2 C  s         
+    15     -0.094816   2 C  s                30      0.032947   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011297D+01
+              MO Center= -8.9D-01, -4.0D-01,  3.5D-03, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.873397   1 C  s                40     -0.458710  10 C  s         
+     2      0.100745   1 C  s                 6     -0.087511   1 C  s         
+    41     -0.054345  10 C  s                45      0.050905  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011235D+01
+              MO Center= -1.0D-01,  7.1D-01, -4.9D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.872827  10 C  s                 1      0.457653   1 C  s         
+    41      0.098515  10 C  s                45     -0.079587  10 C  s         
+     2      0.050229   1 C  s                 6     -0.037066   1 C  s         
+    10      0.026364   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010178D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985082   6 C  s                26      0.106418   6 C  s         
+    30     -0.080858   6 C  s                15      0.025124   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.029879D-01
+              MO Center=  1.1D-01, -1.4D-01,  5.7D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.333082   2 C  s                 6      0.240746   1 C  s         
+    45      0.239074  10 C  s                30      0.198242   6 C  s         
+    11      0.171651   2 C  s                10     -0.161989   2 C  s         
+    26      0.113091   6 C  s                25     -0.102441   6 C  s         
+     1     -0.099803   1 C  s                40     -0.100018  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.902186D-01
+              MO Center= -4.9D-01,  5.6D-02, -1.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.479859   1 C  s                45     -0.442704  10 C  s         
+     1     -0.157274   1 C  s                 2      0.148730   1 C  s         
+    40      0.144975  10 C  s                41     -0.136813  10 C  s         
+    13     -0.104397   2 C  py               23      0.095848   5 H  s         
+    51     -0.090671  12 H  s                19      0.088869   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.786956D-01
+              MO Center=  4.4D-01, -1.9D-01,  1.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.416393   6 C  s                45     -0.321307  10 C  s         
+     6     -0.259880   1 C  s                26      0.172806   6 C  s         
+    25     -0.163870   6 C  s                12      0.157396   2 C  px        
+    40      0.104914  10 C  s                41     -0.100715  10 C  s         
+    34      0.095231   7 H  s                36      0.094180   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.207800D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.463716   2 C  s                30     -0.282876   6 C  s         
+     6     -0.188204   1 C  s                45     -0.184486  10 C  s         
+    27     -0.177862   6 C  px                3      0.140382   1 C  px        
+    43     -0.139985  10 C  py               11      0.138778   2 C  s         
+    10     -0.134479   2 C  s                34     -0.127645   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.514076D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.218659   6 C  py                3     -0.174888   1 C  px        
+    13      0.157477   2 C  py               34     -0.148348   7 H  s         
+    32      0.141207   6 C  py               36      0.138238   8 H  s         
+    27      0.133623   6 C  px               12      0.124471   2 C  px        
+    42      0.124580  10 C  px               35     -0.119535   7 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.438777D-01
+              MO Center=  1.5D-01, -2.0D-01,  1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.197904   1 C  py               27      0.189666   6 C  px        
+    12     -0.185136   2 C  px               42     -0.183574  10 C  px        
+    23     -0.154759   5 H  s                51     -0.146288  12 H  s         
+     8      0.141739   1 C  py               46     -0.134954  10 C  px        
+    30      0.124728   6 C  s                16     -0.122235   2 C  px        
+
+ Vector   11  Occ=2.000000D+00  E=-4.299885D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.210848   1 C  pz               44      0.210396  10 C  pz        
+     9      0.154970   1 C  pz               48      0.155464  10 C  pz        
+    38     -0.141004   9 H  s                19     -0.139868   3 H  s         
+    14      0.134268   2 C  pz               21      0.134517   4 H  s         
+    49      0.132776  11 H  s                 4      0.129929   1 C  py        
+
+ Vector   12  Occ=2.000000D+00  E=-3.841009D-01
+              MO Center= -7.3D-01,  2.5D-01, -4.0D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.240223   1 C  pz               44     -0.233909  10 C  pz        
+     9      0.192187   1 C  pz               48     -0.186683  10 C  pz        
+    38      0.169250   9 H  s                19     -0.165560   3 H  s         
+    21      0.156891   4 H  s                39      0.154040   9 H  s         
+    49     -0.153084  11 H  s                20     -0.150225   3 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.692448D-01
+              MO Center=  5.6D-02, -7.7D-02,  4.2D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.246870  10 C  px                4      0.196054   1 C  py        
+    46      0.194290  10 C  px               51      0.175120  12 H  s         
+    23     -0.172168   5 H  s                52      0.165068  12 H  s         
+    24     -0.162868   5 H  s                 8      0.154477   1 C  py        
+    28     -0.154285   6 C  py                5     -0.127160   1 C  pz        
+
+ Vector   14  Occ=2.000000D+00  E=-3.652340D-01
+              MO Center= -8.5D-02, -2.4D-02, -3.0D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.229553   2 C  px               27     -0.207297   6 C  px        
+     3     -0.203710   1 C  px               42     -0.179476  10 C  px        
+     7     -0.157080   1 C  px               46     -0.153759  10 C  px        
+    16      0.144358   2 C  px               50      0.117541  11 H  s         
+    31     -0.114099   6 C  px               22      0.112644   4 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.341232D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.227404   2 C  py               43     -0.217613  10 C  py        
+     3     -0.202977   1 C  px               47     -0.169981  10 C  py        
+    12      0.157072   2 C  px               17      0.156605   2 C  py        
+     7     -0.155623   1 C  px               35      0.153482   7 H  s         
+    37     -0.154105   8 H  s                 4     -0.152425   1 C  py        
+
+ Vector   16  Occ=2.000000D+00  E=-2.415612D-01
+              MO Center=  5.9D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.328053   6 C  pz               29      0.302350   6 C  pz        
+    18      0.268294   2 C  pz               14      0.262770   2 C  pz        
+    32      0.182532   6 C  py               28      0.169257   6 C  py        
+    13      0.155967   2 C  py               17      0.153936   2 C  py        
+    20      0.127184   3 H  s                39      0.127741   9 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.543744D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.551980   6 C  pz               18      0.521330   2 C  pz        
+    14      0.319597   2 C  pz               17      0.312079   2 C  py        
+    32     -0.310138   6 C  py               29     -0.294854   6 C  pz        
+    39      0.284150   9 H  s                20      0.280091   3 H  s         
+    22     -0.243728   4 H  s                50     -0.234394  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.199853D-01
+              MO Center= -2.0D-01,  3.7D-02, -1.1D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.247411   1 C  s                45      1.229936  10 C  s         
+    52     -0.695054  12 H  s                24     -0.676308   5 H  s         
+    30      0.658909   6 C  s                22     -0.641508   4 H  s         
+    50     -0.631194  11 H  s                20     -0.626925   3 H  s         
+    39     -0.614870   9 H  s                37     -0.541447   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.581562D-01
+              MO Center= -1.4D-01,  2.0D-01, -1.7D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.838519  12 H  s                46      0.812957  10 C  px        
+    24     -0.732263   5 H  s                50      0.696347  11 H  s         
+    39      0.662102   9 H  s                22      0.653274   4 H  s         
+    20      0.585805   3 H  s                37     -0.563529   8 H  s         
+     8     -0.496275   1 C  py                7      0.445969   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.663322D-01
+              MO Center=  5.0D-01, -5.5D-01,  3.9D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.031500   7 H  s                37     -0.874480   8 H  s         
+    32      0.668170   6 C  py               24      0.590489   5 H  s         
+     6      0.557535   1 C  s                45     -0.556706  10 C  s         
+     8      0.537493   1 C  py               22     -0.433693   4 H  s         
+    20     -0.425365   3 H  s                52     -0.398892  12 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.835368D-01
+              MO Center= -6.0D-01,  8.8D-02, -2.8D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.679167   1 C  s                45     -1.585333  10 C  s         
+    24     -0.883396   5 H  s                20     -0.778739   3 H  s         
+    39      0.778920   9 H  s                52      0.763656  12 H  s         
+    22     -0.721528   4 H  s                50      0.717985  11 H  s         
+     7     -0.300963   1 C  px               47     -0.292821  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.925728D-01
+              MO Center=  7.1D-01, -4.3D-01,  1.7D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.579136   6 C  s                35     -0.954529   7 H  s         
+    37     -0.934802   8 H  s                45     -0.820208  10 C  s         
+    39      0.638212   9 H  s                52      0.639699  12 H  s         
+    24      0.606405   5 H  s                 6     -0.595588   1 C  s         
+    20      0.468720   3 H  s                22     -0.418146   4 H  s         
+
+ Vector   23  Occ=0.000000D+00  E= 1.987235D-01
+              MO Center= -4.8D-01, -1.7D-02, -3.2D-02, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30     -0.938184   6 C  s                20      0.892886   3 H  s         
+    22     -0.888441   4 H  s                 9      0.855154   1 C  pz        
+    50     -0.799833  11 H  s                48      0.665666  10 C  pz        
+    39      0.659583   9 H  s                35      0.590403   7 H  s         
+    37      0.481318   8 H  s                45      0.435331  10 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.043469D-01
+              MO Center= -8.3D-01,  4.6D-01, -5.3D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.056719  11 H  s                39     -1.037016   9 H  s         
+    20      0.942960   3 H  s                22     -0.917622   4 H  s         
+    48     -0.821340  10 C  pz                9      0.746291   1 C  pz        
+    47     -0.543951  10 C  py                8      0.435171   1 C  py        
+    44     -0.211287  10 C  pz                5      0.195080   1 C  pz        
+
+ Vector   25  Occ=0.000000D+00  E= 2.352889D-01
+              MO Center=  2.6D-01, -9.3D-02,  1.0D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.085096  12 H  s                24      1.019979   5 H  s         
+    46      0.880028  10 C  px               37      0.768232   8 H  s         
+    35     -0.703930   7 H  s                 8      0.613162   1 C  py        
+    22     -0.558188   4 H  s                50      0.516313  11 H  s         
+     7     -0.501299   1 C  px               32     -0.477500   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.492597D-01
+              MO Center= -2.5D-01,  8.4D-04, -1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.847103   2 C  s                 6     -1.135735   1 C  s         
+    45     -1.048154  10 C  s                 7     -0.932760   1 C  px        
+    47      0.920326  10 C  py               30     -0.685774   6 C  s         
+    16     -0.604442   2 C  px                8     -0.582831   1 C  py        
+    48     -0.512740  10 C  pz               18     -0.320897   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.448982D-01
+              MO Center=  2.6D-01, -1.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.802230   2 C  py                7      1.300906   1 C  px        
+    16      1.266695   2 C  px               32     -1.147355   6 C  py        
+     6      1.121970   1 C  s                37      1.117178   8 H  s         
+    45     -1.111293  10 C  s                47      1.113352  10 C  py        
+    35     -1.087689   7 H  s                18     -0.798983   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.357308D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.859986   6 C  s                16     -2.571684   2 C  px        
+    31     -2.390301   6 C  px               15     -2.325390   2 C  s         
+    18     -1.219719   2 C  pz               17      1.199808   2 C  py        
+    32      1.168079   6 C  py               33     -1.116929   6 C  pz        
+     8     -0.849228   1 C  py               46      0.812911  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.489931D-01
+              MO Center= -3.7D-01,  8.3D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.618406  10 C  px                8      0.571084   1 C  py        
+    42      0.468024  10 C  px                4     -0.446410   1 C  py        
+     9     -0.369713   1 C  pz               23      0.368176   5 H  s         
+    51      0.356929  12 H  s                27     -0.305229   6 C  px        
+     5      0.271276   1 C  pz               47     -0.267851  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.916854D-01
+              MO Center= -1.3D-01, -2.8D-01,  7.2D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.961036   1 C  px                3     -0.618578   1 C  px        
+    32     -0.608845   6 C  py               47      0.553112  10 C  py        
+    46     -0.427624  10 C  px               31     -0.412079   6 C  px        
+    16      0.403029   2 C  px               48     -0.397673  10 C  pz        
+    43     -0.366711  10 C  py               17      0.316462   2 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.014537D-01
+              MO Center=  3.2D-01, -2.3D-01,  1.2D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.574972   6 C  pz                9      0.545463   1 C  pz        
+    47      0.540129  10 C  py               33      0.485692   6 C  pz        
+    14     -0.440451   2 C  pz               48      0.347999  10 C  pz        
+    43     -0.304927  10 C  py               16     -0.291460   2 C  px        
+     7     -0.287649   1 C  px               13     -0.287561   2 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.106532D-01
+              MO Center=  3.9D-02,  1.8D-01, -8.4D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.816677  10 C  py               16      0.806737   2 C  px        
+    15     -0.706894   2 C  s                 7      0.627434   1 C  px        
+    48      0.629927  10 C  pz                8      0.603453   1 C  py        
+    43      0.537776  10 C  py               30     -0.482976   6 C  s         
+     3     -0.475012   1 C  px               18      0.467581   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.676952D-01
+              MO Center= -3.8D-01,  8.4D-02, -1.3D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.880570   1 C  pz               48     -0.879422  10 C  pz        
+     8      0.541902   1 C  py               44      0.523271  10 C  pz        
+     5     -0.513903   1 C  pz               47     -0.505439  10 C  py        
+    19      0.334284   3 H  s                38     -0.333546   9 H  s         
+     4     -0.324357   1 C  py               21     -0.313230   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.124585D-01
+              MO Center=  7.2D-01, -4.0D-01,  3.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.827069   6 C  pz               29     -0.721668   6 C  pz        
+    32      0.495290   6 C  py               28     -0.434964   6 C  py        
+    18     -0.421215   2 C  pz               14      0.391753   2 C  pz        
+    17     -0.341327   2 C  py               13      0.256115   2 C  py        
+    38     -0.251611   9 H  s                19     -0.244896   3 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.413085D-01
+              MO Center=  7.5D-02, -1.7D-01,  7.8D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.036592   2 C  py               47      0.798990  10 C  py        
+     7      0.650690   1 C  px               13     -0.641919   2 C  py        
+    16      0.604996   2 C  px               48     -0.482615  10 C  pz        
+     8      0.478110   1 C  py               18     -0.451946   2 C  pz        
+    34      0.412775   7 H  s                23      0.385456   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.498610D-01
+              MO Center=  1.2D+00, -6.4D-01,  5.8D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.673954   8 H  s                31      0.656306   6 C  px        
+    34     -0.555842   7 H  s                 7      0.541359   1 C  px        
+    12     -0.500952   2 C  px               30      0.497399   6 C  s         
+    27     -0.467852   6 C  px               46      0.343409  10 C  px        
+    33      0.304191   6 C  pz               16      0.301148   2 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.994193D-01
+              MO Center= -9.0D-02,  6.2D-03, -1.5D-02, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.660493   2 C  px               30     -1.386912   6 C  s         
+    18      1.247446   2 C  pz               46     -1.026624  10 C  px        
+     9     -0.908783   1 C  pz                6      0.788962   1 C  s         
+    45      0.760943  10 C  s                 8      0.652445   1 C  py        
+    24      0.577456   5 H  s                52      0.567684  12 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.314276D-01
+              MO Center= -1.3D-01, -1.8D-02, -9.4D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.109915  10 C  pz                9      0.997352   1 C  pz        
+     8      0.978264   1 C  py               18     -0.935679   2 C  pz        
+    17     -0.920109   2 C  py               16      0.813299   2 C  px        
+    47      0.737538  10 C  py               46     -0.648362  10 C  px        
+    50     -0.648615  11 H  s                22     -0.639203   4 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.728813D-01
+              MO Center= -5.6D-01,  1.8D-01, -3.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.957601   2 C  px               30     -0.773588   6 C  s         
+    18      0.524127   2 C  pz               38      0.498535   9 H  s         
+    19      0.492912   3 H  s                21      0.485642   4 H  s         
+    46     -0.486896  10 C  px               49      0.486029  11 H  s         
+     8      0.468011   1 C  py               17     -0.470214   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.938413D-01
+              MO Center=  1.3D-01, -1.2D-01,  2.8D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.319579  10 C  px               17     -1.049631   2 C  py        
+     8      0.917613   1 C  py               52     -0.777982  12 H  s         
+    16     -0.771392   2 C  px               24      0.769849   5 H  s         
+     9     -0.730244   1 C  pz                6     -0.713476   1 C  s         
+    35      0.708798   7 H  s                37     -0.703259   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043226D+00
+              MO Center= -7.0D-01,  2.2D-01, -3.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.712593   3 H  s                18      0.687809   2 C  pz        
+    39      0.642482   9 H  s                50     -0.630918  11 H  s         
+    19     -0.585093   3 H  s                22     -0.576204   4 H  s         
+    38     -0.569813   9 H  s                21      0.541149   4 H  s         
+    49      0.542873  11 H  s                14     -0.384796   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.052866D+00
+              MO Center=  8.8D-01, -5.3D-01,  4.9D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.453049   6 C  py               35      1.306671   7 H  s         
+    37     -1.272869   8 H  s                31      0.920266   6 C  px        
+    46     -0.769957  10 C  px               28     -0.724157   6 C  py        
+    33     -0.608851   6 C  pz                8     -0.574885   1 C  py        
+    22      0.548890   4 H  s                24     -0.513105   5 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077748D+00
+              MO Center= -9.5D-01,  3.4D-01, -6.2D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.010472   9 H  s                20      1.004888   3 H  s         
+    50      0.913371  11 H  s                22     -0.897369   4 H  s         
+    38      0.629083   9 H  s                19     -0.611986   3 H  s         
+     9      0.587694   1 C  pz               48     -0.561336  10 C  pz        
+    49     -0.544721  11 H  s                21      0.533807   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.087103D+00
+              MO Center= -1.4D-01, -1.5D-01,  8.1D-02, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.808351   5 H  s                51     -0.729052  12 H  s         
+    24     -0.627113   5 H  s                32     -0.589649   6 C  py        
+    52      0.530682  12 H  s                17     -0.492124   2 C  py        
+    31     -0.450017   6 C  px               46      0.444302  10 C  px        
+    16     -0.411874   2 C  px                7     -0.397055   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110611D+00
+              MO Center=  3.6D-01, -1.5D-01,  1.3D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.940765  12 H  s                24      0.929344   5 H  s         
+    51     -0.788935  12 H  s                23     -0.724701   5 H  s         
+    31      0.679896   6 C  px               37     -0.659623   8 H  s         
+    35     -0.603504   7 H  s                27     -0.417450   6 C  px        
+    30      0.388092   6 C  s                 6     -0.356959   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.146343D+00
+              MO Center= -6.6D-01,  3.2D-01, -3.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.859530  12 H  s                 8      0.799083   1 C  py        
+    47      0.772363  10 C  py               24      0.761210   5 H  s         
+    46      0.636234  10 C  px               45      0.579401  10 C  s         
+     6     -0.543489   1 C  s                50     -0.502439  11 H  s         
+    21     -0.497768   4 H  s                49      0.495521  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167329D+00
+              MO Center=  2.3D-01, -2.0D-01,  1.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.738677   2 C  px               30     -1.657297   6 C  s         
+    31      1.390697   6 C  px               17     -1.346855   2 C  py        
+    18      1.322698   2 C  pz               35     -0.719584   7 H  s         
+    15      0.715203   2 C  s                37     -0.717382   8 H  s         
+    45      0.690275  10 C  s                 6      0.686634   1 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.423830D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.291694   6 C  s                26     -1.248792   6 C  s         
+    11     -0.931000   2 C  s                15      0.904364   2 C  s         
+    16     -0.805712   2 C  px               37     -0.614971   8 H  s         
+    35     -0.596609   7 H  s                41     -0.543469  10 C  s         
+     2     -0.540121   1 C  s                45      0.525725  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.511863D+00
+              MO Center=  6.4D-01, -4.2D-01,  3.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.088339   2 C  py               32     -2.203097   6 C  py        
+    16      2.189976   2 C  px               31     -1.423123   6 C  px        
+    45     -1.425573  10 C  s                 6      1.341177   1 C  s         
+    18     -1.347772   2 C  pz               33      0.983248   6 C  pz        
+     7      0.861216   1 C  px               35     -0.764167   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742179D+00
+              MO Center=  4.5D-01, -2.6D-01,  1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.723019   6 C  s                 6     -1.959009   1 C  s         
+    45     -1.857711  10 C  s                15     -1.785994   2 C  s         
+    16     -1.727506   2 C  px               26     -1.310315   6 C  s         
+    41      0.960219  10 C  s                 2      0.928020   1 C  s         
+    31     -0.909977   6 C  px               18     -0.726644   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.911599D+00
+              MO Center=  4.5D-02, -8.0D-02,  2.1D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.940204   2 C  s                45     -2.742092  10 C  s         
+     6     -2.625781   1 C  s                30     -2.183170   6 C  s         
+    11     -1.624343   2 C  s                41      0.973119  10 C  s         
+     2      0.935932   1 C  s                 7     -0.602014   1 C  px        
+    31      0.570781   6 C  px               52      0.500506  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.035156D+00
+              MO Center= -5.3D-01,  1.4D-01, -2.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.104166   1 C  s                45     -3.984472  10 C  s         
+    17      2.204527   2 C  py               16      1.609855   2 C  px        
+     2     -1.511899   1 C  s                41      1.472107  10 C  s         
+    18     -0.961269   2 C  pz               32     -0.870413   6 C  py        
+     7      0.760663   1 C  px               47      0.710119  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16314987 y =  -0.23732169 z =   0.08752133
+
+ moments of inertia (a.u.)
+ ------------------
+         215.522348280576         -22.392636928758         -23.607997383612
+         -22.392636928758         251.259713948537          78.826758905198
+         -23.607997383612          78.826758905198         341.590388885974
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.158543     -2.112712     -2.112712      4.066881
+     1   0 1 0      0.063954      3.555360      3.555360     -7.046767
+     1   0 0 1     -0.105590     -1.096801     -1.096801      2.088012
+
+     2   2 0 0    -19.101836    -71.062369    -71.062369    123.022903
+     2   1 1 0      0.268757     -6.885334     -6.885334     14.039425
+     2   1 0 1      0.170290     -7.151564     -7.151564     14.473418
+     2   0 2 0    -19.387188    -60.966198    -60.966198    102.545208
+     2   0 1 1     -0.796760     24.716112     24.716112    -50.228984
+     2   0 0 2    -20.414724    -31.962788    -31.962788     43.510852
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.248828  -1.561810   0.361547   -0.000035   0.000313   0.000237
+   2 C       0.319729  -0.308751   0.203168   -0.000744   0.000101   0.000639
+   3 H      -2.920541  -2.008545  -1.549708    0.000961   0.000754   0.000307
+   4 H      -3.642232  -0.282248   1.213584   -0.000371   0.000041  -0.000612
+   5 H      -2.182401  -3.308267   1.463360   -0.000049   0.000214  -0.000301
+   6 C       2.413208  -1.314997   1.186796   -0.000518   0.000066   0.000655
+   7 H       2.416846  -3.109198   2.185449    0.001423  -0.001022  -0.000190
+   8 H       4.229586  -0.382815   0.978402   -0.000264   0.000157  -0.000848
+   9 H      -0.172604   1.782926  -3.252992    0.000308  -0.000441   0.000390
+  10 C       0.363844   2.143578  -1.280774   -0.000303  -0.000272   0.000322
+  11 H      -0.991829   3.512115  -0.513072    0.000413   0.000373  -0.000740
+  12 H       2.242344   3.001148  -1.261436   -0.000823  -0.000284   0.000141
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ neb: finished bead                     7
+ neb: final energy  -156.37301024971924     
+ neb: running bead                     8
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:    122.3
+   Time prior to 1st pass:    122.3
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3731328126 -2.76D+02  1.19D-05  2.70D-07   122.3
+ d= 0,ls=0.0,diis     2   -156.3731328428 -3.03D-08  8.61D-06  1.58D-07   122.4
+
+
+         Total DFT energy =     -156.373132842837
+      One electron energy =     -444.612006746801
+           Coulomb energy =      193.571255779565
+    Exchange-Corr. energy =      -24.589833766909
+ Nuclear repulsion energy =      119.257451891308
+
+ Numeric. integr. density =       31.999994794094
+
+     Total iterative time =      0.1s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.013008D+01
+              MO Center=  1.7D-01, -1.7D-01,  9.9D-02, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985523   2 C  s                11      0.109947   2 C  s         
+    15     -0.094831   2 C  s                30      0.033001   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011298D+01
+              MO Center= -8.0D-01, -2.8D-01, -5.3D-02, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.838011   1 C  s                40     -0.520629  10 C  s         
+     2      0.096832   1 C  s                 6     -0.084546   1 C  s         
+    41     -0.061318  10 C  s                45      0.056524  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011241D+01
+              MO Center= -1.9D-01,  5.9D-01, -4.4D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.837370  10 C  s                 1      0.519616   1 C  s         
+    41      0.094338  10 C  s                45     -0.075801  10 C  s         
+     2      0.057386   1 C  s                 6     -0.043242   1 C  s         
+    10      0.027109   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010174D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985085   6 C  s                26      0.106422   6 C  s         
+    30     -0.080884   6 C  s                15      0.025136   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.029634D-01
+              MO Center=  1.1D-01, -1.4D-01,  5.6D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.333045   2 C  s                 6      0.240401   1 C  s         
+    45      0.239189  10 C  s                30      0.198456   6 C  s         
+    11      0.171717   2 C  s                10     -0.162021   2 C  s         
+    26      0.113260   6 C  s                25     -0.102595   6 C  s         
+     1     -0.099753   1 C  s                40     -0.099908  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.902447D-01
+              MO Center= -4.8D-01,  7.5D-02, -2.0D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.475180   1 C  s                45     -0.448094  10 C  s         
+     1     -0.155739   1 C  s                 2      0.147262   1 C  s         
+    40      0.146776  10 C  s                41     -0.138578  10 C  s         
+    13     -0.106096   2 C  py               23      0.095192   5 H  s         
+    51     -0.091442  12 H  s                19      0.087746   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.786391D-01
+              MO Center=  4.3D-01, -2.1D-01,  1.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.416650   6 C  s                45     -0.313540  10 C  s         
+     6     -0.268823   1 C  s                26      0.172889   6 C  s         
+    25     -0.163955   6 C  s                12      0.158602   2 C  px        
+    40      0.102424  10 C  s                41     -0.098390  10 C  s         
+    34      0.095207   7 H  s                36      0.094432   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.207660D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.463758   2 C  s                30     -0.282881   6 C  s         
+     6     -0.187654   1 C  s                45     -0.184959  10 C  s         
+    27     -0.177371   6 C  px                3      0.140116   1 C  px        
+    43     -0.140237  10 C  py               11      0.138816   2 C  s         
+    10     -0.134499   2 C  s                34     -0.127289   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.515148D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.216747   6 C  py                3     -0.174558   1 C  px        
+    13      0.158969   2 C  py               34     -0.146991   7 H  s         
+    32      0.139991   6 C  py               36      0.139864   8 H  s         
+    27      0.137858   6 C  px               12      0.121209   2 C  px        
+    42      0.121511  10 C  px               35     -0.118586   7 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.437638D-01
+              MO Center=  1.6D-01, -1.9D-01,  1.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.197373   1 C  py               12     -0.187912   2 C  px        
+    27      0.186990   6 C  px               42     -0.186821  10 C  px        
+    23     -0.153636   5 H  s                51     -0.147540  12 H  s         
+     8      0.141292   1 C  py               46     -0.137315  10 C  px        
+    30      0.124967   6 C  s                16     -0.124216   2 C  px        
+
+ Vector   11  Occ=2.000000D+00  E=-4.299480D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.211619   1 C  pz               44      0.211478  10 C  pz        
+     9      0.155696   1 C  pz               48      0.156193  10 C  pz        
+    38     -0.139800   9 H  s                19     -0.138789   3 H  s         
+    21      0.135434   4 H  s                14      0.134671   2 C  pz        
+    49      0.134304  11 H  s                 4      0.128680   1 C  py        
+
+ Vector   12  Occ=2.000000D+00  E=-3.841685D-01
+              MO Center= -7.3D-01,  2.6D-01, -3.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.239303   1 C  pz               44     -0.235053  10 C  pz        
+     9      0.191480   1 C  pz               48     -0.187808  10 C  pz        
+    38      0.166774   9 H  s                19     -0.164115   3 H  s         
+    21      0.158775   4 H  s                49     -0.156027  11 H  s         
+    39      0.151702   9 H  s                20     -0.148977   3 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.691978D-01
+              MO Center=  5.2D-02, -9.4D-02,  3.7D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.245175  10 C  px                4      0.196067   1 C  py        
+    46      0.192928  10 C  px               51      0.174546  12 H  s         
+    23     -0.173390   5 H  s                24     -0.164006   5 H  s         
+    52      0.164679  12 H  s                 8      0.154636   1 C  py        
+    28     -0.153872   6 C  py                5     -0.129584   1 C  pz        
+
+ Vector   14  Occ=2.000000D+00  E=-3.650581D-01
+              MO Center= -8.0D-02, -2.3D-02, -3.9D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.228897   2 C  px               27     -0.205758   6 C  px        
+     3     -0.203585   1 C  px               42     -0.180591  10 C  px        
+     7     -0.157179   1 C  px               46     -0.154651  10 C  px        
+    16      0.143986   2 C  px               50      0.115325  11 H  s         
+    31     -0.113157   6 C  px               22      0.110957   4 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.342687D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.227409   2 C  py               43     -0.219171  10 C  py        
+     3     -0.203782   1 C  px               47     -0.171237  10 C  py        
+    12      0.157369   2 C  px                7     -0.156165   1 C  px        
+    17      0.156708   2 C  py               35      0.153557   7 H  s         
+    37     -0.153919   8 H  s                 4     -0.151163   1 C  py        
+
+ Vector   16  Occ=2.000000D+00  E=-2.416200D-01
+              MO Center=  5.9D-01, -3.7D-01,  2.9D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.325840   6 C  pz               29      0.300494   6 C  pz        
+    18      0.267036   2 C  pz               14      0.262794   2 C  pz        
+    32      0.185069   6 C  py               28      0.171349   6 C  py        
+    13      0.155808   2 C  py               17      0.154825   2 C  py        
+    20      0.126524   3 H  s                39      0.126986   9 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.555444D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.6D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.549390   6 C  pz               18      0.522489   2 C  pz        
+    14      0.319214   2 C  pz               32     -0.314076   6 C  py        
+    17      0.311489   2 C  py               29     -0.293953   6 C  pz        
+    39      0.276369   9 H  s                20      0.273453   3 H  s         
+    22     -0.249860   4 H  s                50     -0.243115  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.199837D-01
+              MO Center= -1.9D-01,  2.8D-02, -1.1D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.244395   1 C  s                45      1.231868  10 C  s         
+    52     -0.695343  12 H  s                24     -0.681450   5 H  s         
+    30      0.660483   6 C  s                22     -0.635339   4 H  s         
+    20     -0.626131   3 H  s                50     -0.627961  11 H  s         
+    39     -0.617164   9 H  s                37     -0.537451   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.580677D-01
+              MO Center= -1.7D-01,  1.6D-01, -1.6D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.824863  12 H  s                46     -0.807650  10 C  px        
+    24      0.745556   5 H  s                50     -0.685350  11 H  s         
+    39     -0.666447   9 H  s                22     -0.652396   4 H  s         
+    20     -0.606993   3 H  s                37      0.536529   8 H  s         
+     8      0.508024   1 C  py                7     -0.445133   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.662317D-01
+              MO Center=  5.3D-01, -5.1D-01,  3.7D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.012403   7 H  s                37     -0.898224   8 H  s         
+    32      0.661609   6 C  py               24      0.573880   5 H  s         
+     6      0.552184   1 C  s                45     -0.551580  10 C  s         
+     8      0.528618   1 C  py               52     -0.429208  12 H  s         
+    20     -0.414797   3 H  s                22     -0.416549   4 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.834052D-01
+              MO Center= -5.9D-01,  1.2D-01, -2.8D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.669904   1 C  s                45     -1.601338  10 C  s         
+    24     -0.863360   5 H  s                39      0.774140   9 H  s         
+    52      0.777974  12 H  s                20     -0.768529   3 H  s         
+    22     -0.738189   4 H  s                50      0.728075  11 H  s         
+     7     -0.306263   1 C  px               47     -0.299730  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.934748D-01
+              MO Center=  8.5D-01, -5.1D-01,  2.8D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.674778   6 C  s                35     -1.007835   7 H  s         
+    37     -0.982809   8 H  s                45     -0.825073  10 C  s         
+    52      0.667975  12 H  s                 6     -0.662894   1 C  s         
+    24      0.645421   5 H  s                39      0.538366   9 H  s         
+    20      0.406341   3 H  s                 8      0.370830   1 C  py        
+
+ Vector   23  Occ=0.000000D+00  E= 1.981601D-01
+              MO Center= -5.9D-01,  1.1D-01, -1.4D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22     -0.910446   4 H  s                20      0.896650   3 H  s         
+    50     -0.858622  11 H  s                 9      0.853861   1 C  pz        
+    30     -0.771923   6 C  s                39      0.750908   9 H  s         
+    48      0.728703  10 C  pz               35      0.482776   7 H  s         
+    47      0.438974  10 C  py                8      0.407237   1 C  py        
+
+ Vector   24  Occ=0.000000D+00  E= 2.041605D-01
+              MO Center= -8.7D-01,  4.2D-01, -5.1D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.034566  11 H  s                39     -1.021871   9 H  s         
+    20      0.964241   3 H  s                22     -0.944773   4 H  s         
+    48     -0.813192  10 C  pz                9      0.767825   1 C  pz        
+    47     -0.520667  10 C  py                8      0.449342   1 C  py        
+    44     -0.209617  10 C  pz                5      0.200174   1 C  pz        
+
+ Vector   25  Occ=0.000000D+00  E= 2.353887D-01
+              MO Center=  2.6D-01, -1.2D-01,  1.0D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.077028  12 H  s                24      1.029662   5 H  s         
+    46      0.880120  10 C  px               37      0.764144   8 H  s         
+    35     -0.716382   7 H  s                 8      0.601886   1 C  py        
+    22     -0.536490   4 H  s                 7     -0.517099   1 C  px        
+    50      0.507107  11 H  s                32     -0.482016   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.491683D-01
+              MO Center= -2.4D-01,  7.0D-03, -1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.847074   2 C  s                 6     -1.122652   1 C  s         
+    45     -1.058652  10 C  s                47      0.927535  10 C  py        
+     7     -0.920940   1 C  px               30     -0.687714   6 C  s         
+    16     -0.601152   2 C  px                8     -0.592544   1 C  py        
+    48     -0.514235  10 C  pz               18     -0.310999   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.449203D-01
+              MO Center=  2.6D-01, -2.0D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.806208   2 C  py                7      1.302759   1 C  px        
+    16      1.267722   2 C  px               32     -1.146023   6 C  py        
+     6      1.123834   1 C  s                37      1.113741   8 H  s         
+    45     -1.115954  10 C  s                47      1.113621  10 C  py        
+    35     -1.092464   7 H  s                18     -0.799671   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.361269D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.857479   6 C  s                16     -2.559960   2 C  px        
+    31     -2.386131   6 C  px               15     -2.328744   2 C  s         
+    18     -1.232368   2 C  pz               17      1.202096   2 C  py        
+    32      1.156643   6 C  py               33     -1.138451   6 C  pz        
+     8     -0.845045   1 C  py               46      0.813138  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.488426D-01
+              MO Center= -3.7D-01,  8.7D-02, -1.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.623929  10 C  px                8      0.575706   1 C  py        
+    42      0.470224  10 C  px                4     -0.449902   1 C  py        
+     9     -0.365478   1 C  pz               23      0.366336   5 H  s         
+    51      0.358385  12 H  s                27     -0.299413   6 C  px        
+     5      0.270237   1 C  pz               47     -0.264854  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.919932D-01
+              MO Center= -9.8D-02, -2.3D-01,  5.3D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.939242   1 C  px               32     -0.607144   6 C  py        
+     3     -0.601208   1 C  px               47      0.585053  10 C  py        
+    31     -0.416731   6 C  px               46     -0.414718  10 C  px        
+    48     -0.414204  10 C  pz               43     -0.387668  10 C  py        
+    16      0.368025   2 C  px               17      0.336552   2 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.017628D-01
+              MO Center=  3.4D-01, -2.5D-01,  1.4D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.566131   6 C  pz                9      0.534055   1 C  pz        
+    33      0.486000   6 C  pz               14     -0.455977   2 C  pz        
+    47      0.457014  10 C  py               48      0.405804  10 C  pz        
+    13     -0.289632   2 C  py                5     -0.267875   1 C  pz        
+    32      0.265922   6 C  py               28     -0.259928   6 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.103972D-01
+              MO Center= -8.2D-03,  1.4D-01, -9.0D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.844355   2 C  px               47     -0.841523  10 C  py        
+    15     -0.716660   2 C  s                 7      0.679848   1 C  px        
+     8      0.595819   1 C  py               48      0.586239  10 C  pz        
+    43      0.549773  10 C  py                3     -0.509333   1 C  px        
+    30     -0.501012   6 C  s                18      0.468042   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.678598D-01
+              MO Center= -3.7D-01,  8.1D-02, -1.4D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.883187   1 C  pz               48     -0.880936  10 C  pz        
+     8      0.535866   1 C  py               44      0.520703  10 C  pz        
+     5     -0.515243   1 C  pz               47     -0.511553  10 C  py        
+    19      0.330153   3 H  s                38     -0.329167   9 H  s         
+     4     -0.317863   1 C  py               21     -0.316784   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.127889D-01
+              MO Center=  7.2D-01, -4.1D-01,  3.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.830869   6 C  pz               29     -0.723315   6 C  pz        
+    32      0.495684   6 C  py               18     -0.450672   2 C  pz        
+    28     -0.433415   6 C  py               14      0.403346   2 C  pz        
+    17     -0.327374   2 C  py               13      0.254305   2 C  py        
+    38     -0.249842   9 H  s                19     -0.243737   3 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.418921D-01
+              MO Center=  3.2D-02, -1.4D-01,  4.5D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.039437   2 C  py               47      0.805826  10 C  py        
+     7      0.673355   1 C  px               13     -0.637590   2 C  py        
+    16      0.637937   2 C  px                8      0.491046   1 C  py        
+    48     -0.475278  10 C  pz               18     -0.456774   2 C  pz        
+    23      0.390381   5 H  s                34      0.375185   7 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.494403D-01
+              MO Center=  1.2D+00, -6.7D-01,  6.0D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.675820   8 H  s                31      0.661859   6 C  px        
+    34     -0.578876   7 H  s                30      0.507783   6 C  s         
+     7      0.505232   1 C  px               12     -0.481176   2 C  px        
+    27     -0.471382   6 C  px               46      0.336129  10 C  px        
+    33      0.310326   6 C  pz               32     -0.266172   6 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 9.002094D-01
+              MO Center= -9.9D-02, -1.8D-03, -3.2D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.732021   2 C  px               30     -1.434905   6 C  s         
+    18      1.145260   2 C  pz               46     -1.089894  10 C  px        
+     9     -0.828247   1 C  pz                6      0.802145   1 C  s         
+    45      0.778846  10 C  s                 8      0.725590   1 C  py        
+    17     -0.660620   2 C  py               24      0.593028   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.305871D-01
+              MO Center= -1.3D-01, -2.2D-02, -8.6D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.165067  10 C  pz                9      1.086932   1 C  pz        
+    18     -1.048727   2 C  pz                8      0.905249   1 C  py        
+    17     -0.870174   2 C  py               47      0.743910  10 C  py        
+    16      0.643569   2 C  px               50     -0.618863  11 H  s         
+    22     -0.611636   4 H  s                46     -0.531532  10 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 9.726451D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.959126   2 C  px               30     -0.771054   6 C  s         
+    18      0.509639   2 C  pz               38      0.496849   9 H  s         
+    19      0.492130   3 H  s                46     -0.493907  10 C  px        
+    21      0.487215   4 H  s                49      0.487986  11 H  s         
+    17     -0.468799   2 C  py                8      0.462957   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.938269D-01
+              MO Center=  1.2D-01, -1.3D-01,  3.3D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.322777  10 C  px               17     -1.051906   2 C  py        
+     8      0.926266   1 C  py               52     -0.775855  12 H  s         
+    24      0.770760   5 H  s                16     -0.760995   2 C  px        
+     9     -0.719706   1 C  pz                6     -0.711001   1 C  s         
+    35      0.704712   7 H  s                37     -0.701360   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043558D+00
+              MO Center= -7.2D-01,  2.3D-01, -3.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.697177   3 H  s                18      0.683245   2 C  pz        
+    39      0.640450   9 H  s                50     -0.636280  11 H  s         
+    22     -0.603800   4 H  s                19     -0.581703   3 H  s         
+    38     -0.567548   9 H  s                21      0.552038   4 H  s         
+    49      0.550235  11 H  s                14     -0.384164   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.052934D+00
+              MO Center=  9.1D-01, -5.4D-01,  4.8D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.455725   6 C  py               35      1.312222   7 H  s         
+    37     -1.289420   8 H  s                31      0.949171   6 C  px        
+    46     -0.767073  10 C  px               28     -0.725019   6 C  py        
+    33     -0.619817   6 C  pz                8     -0.565161   1 C  py        
+    24     -0.510217   5 H  s                22      0.500703   4 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077535D+00
+              MO Center= -9.7D-01,  3.7D-01, -5.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -0.996984   9 H  s                20      0.991733   3 H  s         
+    50      0.931194  11 H  s                22     -0.918254   4 H  s         
+    38      0.617137   9 H  s                19     -0.603206   3 H  s         
+     9      0.590475   1 C  pz               48     -0.571427  10 C  pz        
+    49     -0.559873  11 H  s                21      0.550610   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.086587D+00
+              MO Center= -1.1D-01, -1.2D-01,  4.3D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.795135   5 H  s                51     -0.743618  12 H  s         
+    24     -0.611531   5 H  s                32     -0.580397   6 C  py        
+    52      0.548458  12 H  s                17     -0.502584   2 C  py        
+    46      0.442059  10 C  px               31     -0.432164   6 C  px        
+    16     -0.401878   2 C  px                7     -0.386440   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110400D+00
+              MO Center=  3.3D-01, -1.8D-01,  1.4D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.937741   5 H  s                52      0.940593  12 H  s         
+    51     -0.780239  12 H  s                23     -0.740414   5 H  s         
+    31      0.670250   6 C  px               37     -0.649240   8 H  s         
+    35     -0.605927   7 H  s                27     -0.413966   6 C  px        
+    30      0.391985   6 C  s                 6     -0.343362   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.145486D+00
+              MO Center= -6.6D-01,  3.0D-01, -3.7D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.851996  12 H  s                 8      0.800997   1 C  py        
+    24      0.776505   5 H  s                47      0.757681  10 C  py        
+    46      0.635011  10 C  px               45      0.570065  10 C  s         
+     6     -0.544505   1 C  s                21     -0.491825   4 H  s         
+    49      0.490827  11 H  s                19     -0.488103   3 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167271D+00
+              MO Center=  2.5D-01, -2.1D-01,  1.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.738253   2 C  px               30     -1.655726   6 C  s         
+    31      1.393454   6 C  px               17     -1.336212   2 C  py        
+    18      1.336931   2 C  pz               35     -0.725183   7 H  s         
+    37     -0.723300   8 H  s                15      0.715649   2 C  s         
+    45      0.686235  10 C  s                 6      0.681307   1 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.423534D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.288315   6 C  s                26     -1.248476   6 C  s         
+    11     -0.930999   2 C  s                15      0.905010   2 C  s         
+    16     -0.797635   2 C  px               37     -0.613119   8 H  s         
+    35     -0.599798   7 H  s                 2     -0.540837   1 C  s         
+    41     -0.543109  10 C  s                45      0.522483  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.513350D+00
+              MO Center=  6.4D-01, -4.1D-01,  3.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.094985   2 C  py               16      2.185721   2 C  px        
+    32     -2.193290   6 C  py               31     -1.448270   6 C  px        
+    45     -1.412137  10 C  s                 6      1.351833   1 C  s         
+    18     -1.355779   2 C  pz               33      0.977552   6 C  pz        
+     7      0.865326   1 C  px               35     -0.755855   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742384D+00
+              MO Center=  4.5D-01, -2.7D-01,  1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.731357   6 C  s                 6     -1.939684   1 C  s         
+    45     -1.866773  10 C  s                15     -1.796020   2 C  s         
+    16     -1.704254   2 C  px               26     -1.312355   6 C  s         
+    41      0.954207  10 C  s                 2      0.930414   1 C  s         
+    31     -0.928362   6 C  px               18     -0.753431   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.912079D+00
+              MO Center=  4.2D-02, -8.7D-02,  1.8D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.938709   2 C  s                45     -2.728211  10 C  s         
+     6     -2.646183   1 C  s                30     -2.179040   6 C  s         
+    11     -1.622811   2 C  s                41      0.969641  10 C  s         
+     2      0.944027   1 C  s                 7     -0.605319   1 C  px        
+    31      0.572915   6 C  px               52      0.500913  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034676D+00
+              MO Center= -5.2D-01,  1.4D-01, -2.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.093373   1 C  s                45     -4.008103  10 C  s         
+    17      2.222858   2 C  py               16      1.604801   2 C  px        
+     2     -1.505444   1 C  s                41      1.477262  10 C  s         
+    18     -0.972568   2 C  pz               32     -0.870635   6 C  py        
+     7      0.759931   1 C  px               47      0.716439  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16482695 y =  -0.23916200 z =   0.08369062
+
+ moments of inertia (a.u.)
+ ------------------
+         216.012460029001         -22.635262271269         -23.759652068443
+         -22.635262271269         251.070042838074          78.986669819036
+         -23.759652068443          78.986669819036         341.404751557843
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.159814     -2.135128     -2.135128      4.110443
+     1   0 1 0      0.068526      3.582498      3.582498     -7.096469
+     1   0 0 1     -0.097064     -1.051419     -1.051419      2.005775
+
+     2   2 0 0    -19.107541    -70.931866    -70.931866    122.756191
+     2   1 1 0      0.283451     -6.955314     -6.955314     14.194078
+     2   1 0 1      0.184450     -7.196775     -7.196775     14.577999
+     2   0 2 0    -19.400366    -61.055188    -61.055188    102.710011
+     2   0 1 1     -0.800203     24.760142     24.760142    -50.320488
+     2   0 0 2    -20.396352    -32.039011    -32.039011     43.681669
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.244425  -1.567159   0.358015    0.000083   0.000272   0.000138
+   2 C       0.323809  -0.313600   0.188133   -0.000636   0.000087   0.000379
+   3 H      -2.943401  -1.998979  -1.547042    0.000666   0.000547   0.000264
+   4 H      -3.624373  -0.293893   1.241136   -0.000210   0.000022  -0.000454
+   5 H      -2.166229  -3.322175   1.445822   -0.000040   0.000191  -0.000247
+   6 C       2.411951  -1.314509   1.187799   -0.000425   0.000062   0.000402
+   7 H       2.400122  -3.100585   2.199803    0.001050  -0.000700  -0.000082
+   8 H       4.231019  -0.384214   0.996808   -0.000186   0.000108  -0.000565
+   9 H      -0.213532   1.806141  -3.249717    0.000255  -0.000313   0.000229
+  10 C       0.365035   2.144370  -1.285363   -0.000220  -0.000271   0.000301
+  11 H      -0.963124   3.517719  -0.477865    0.000341   0.000234  -0.000475
+  12 H       2.251735   2.984900  -1.294675   -0.000680  -0.000238   0.000111
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ neb: finished bead                     8
+ neb: final energy  -156.37313284283675     
+ neb: running bead                     9
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:    122.7
+   Time prior to 1st pass:    122.7
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3732132595 -2.76D+02  7.69D-06  1.16D-07   122.7
+ d= 0,ls=0.0,diis     2   -156.3732132730 -1.35D-08  5.56D-06  6.15D-08   122.8
+
+
+         Total DFT energy =     -156.373213272963
+      One electron energy =     -444.577811032052
+           Coulomb energy =      193.554189800092
+    Exchange-Corr. energy =      -24.589403517964
+ Nuclear repulsion energy =      119.239811476961
+
+ Numeric. integr. density =       31.999995398825
+
+     Total iterative time =      0.1s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.013008D+01
+              MO Center=  1.7D-01, -1.7D-01,  9.2D-02, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985520   2 C  s                11      0.109943   2 C  s         
+    15     -0.094828   2 C  s                30      0.033060   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011303D+01
+              MO Center= -6.6D-01, -8.6D-02, -1.4D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.777230   1 C  s                40     -0.607709  10 C  s         
+     2      0.090066   1 C  s                 6     -0.079293   1 C  s         
+    41     -0.071095  10 C  s                45      0.064314  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011251D+01
+              MO Center= -3.3D-01,  3.9D-01, -3.5D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.776492  10 C  s                 1      0.606773   1 C  s         
+    41      0.087206  10 C  s                45     -0.069390  10 C  s         
+     2      0.067476   1 C  s                 6     -0.052023   1 C  s         
+    10      0.027813   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010168D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985090   6 C  s                26      0.106427   6 C  s         
+    30     -0.080902   6 C  s                15      0.025145   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.028660D-01
+              MO Center=  1.2D-01, -1.4D-01,  5.5D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.333121   2 C  s                 6      0.239973   1 C  s         
+    45      0.239256  10 C  s                30      0.198758   6 C  s         
+    11      0.171766   2 C  s                10     -0.162045   2 C  s         
+    26      0.113539   6 C  s                25     -0.102845   6 C  s         
+     1     -0.099670   1 C  s                40     -0.099731  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.902636D-01
+              MO Center= -4.6D-01,  9.9D-02, -2.1D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.469023   1 C  s                45     -0.454581  10 C  s         
+     1     -0.153741   1 C  s                40      0.148965  10 C  s         
+     2      0.145361   1 C  s                41     -0.140735  10 C  s         
+    13     -0.108039   2 C  py               23      0.094320   5 H  s         
+    51     -0.092346  12 H  s                19      0.086323   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.785385D-01
+              MO Center=  4.1D-01, -2.4D-01,  1.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.416813   6 C  s                45     -0.303881  10 C  s         
+     6     -0.280020   1 C  s                26      0.172858   6 C  s         
+    25     -0.163944   6 C  s                12      0.159945   2 C  px        
+    40      0.099326  10 C  s                34      0.095107   7 H  s         
+    41     -0.095492  10 C  s                36      0.094694   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.207608D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.463840   2 C  s                30     -0.283076   6 C  s         
+     6     -0.186873   1 C  s                45     -0.185360  10 C  s         
+    27     -0.176778   6 C  px               43     -0.140411  10 C  py        
+     3      0.139675   1 C  px               11      0.138857   2 C  s         
+    10     -0.134532   2 C  s                34     -0.126917   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.516474D-01
+              MO Center=  4.4D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.214446   6 C  py                3     -0.174082   1 C  px        
+    13      0.160650   2 C  py               34     -0.145365   7 H  s         
+    27      0.142873   6 C  px               36      0.141773   8 H  s         
+    32      0.138549   6 C  py               12      0.117342   2 C  px        
+    35     -0.117437   7 H  s                42      0.117829  10 C  px        
+
+ Vector   10  Occ=2.000000D+00  E=-4.435706D-01
+              MO Center=  1.7D-01, -1.8D-01,  9.6D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.196456   1 C  py               12     -0.190962   2 C  px        
+    42     -0.190575  10 C  px               27      0.183746   6 C  px        
+    23     -0.152220   5 H  s                51     -0.148982  12 H  s         
+     8      0.140608   1 C  py               46     -0.140058  10 C  px        
+    16     -0.126271   2 C  px               30      0.124832   6 C  s         
+
+ Vector   11  Occ=2.000000D+00  E=-4.298065D-01
+              MO Center= -5.7D-01,  1.9D-01, -2.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.212482   1 C  pz               44      0.212194  10 C  pz        
+     9      0.156510   1 C  pz               48      0.156672  10 C  pz        
+    19     -0.137831   3 H  s                38     -0.138508   9 H  s         
+    21      0.136459   4 H  s                14      0.134994   2 C  pz        
+    49      0.135609  11 H  s                 4      0.127625   1 C  py        
+
+ Vector   12  Occ=2.000000D+00  E=-3.842221D-01
+              MO Center= -7.3D-01,  2.6D-01, -3.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.238048   1 C  pz               44     -0.236156  10 C  pz        
+     9      0.190524   1 C  pz               48     -0.188854  10 C  pz        
+    38      0.164442   9 H  s                19     -0.162480   3 H  s         
+    21      0.160520   4 H  s                49     -0.158697  11 H  s         
+    39      0.149570   9 H  s                20     -0.147548   3 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.691570D-01
+              MO Center=  5.3D-02, -1.0D-01,  2.9D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.244815  10 C  px                4      0.195549   1 C  py        
+    46      0.192706  10 C  px               23     -0.173801   5 H  s         
+    51      0.174608  12 H  s                24     -0.164396   5 H  s         
+    52      0.164927  12 H  s                 8      0.154243   1 C  py        
+    28     -0.154303   6 C  py                5     -0.131347   1 C  pz        
+
+ Vector   14  Occ=2.000000D+00  E=-3.648725D-01
+              MO Center= -8.3D-02, -3.4D-02, -4.3D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.227854   2 C  px                3     -0.203897   1 C  px        
+    27     -0.204825   6 C  px               42     -0.179399  10 C  px        
+     7     -0.157686   1 C  px               46     -0.153680  10 C  px        
+    16      0.143335   2 C  px               31     -0.112698   6 C  px        
+    50      0.112575  11 H  s                14      0.111604   2 C  pz        
+
+ Vector   15  Occ=2.000000D+00  E=-3.344149D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.227196   2 C  py               43     -0.220421  10 C  py        
+     3     -0.204752   1 C  px               47     -0.172276  10 C  py        
+    12      0.157953   2 C  px                7     -0.156832   1 C  px        
+    17      0.156716   2 C  py               35      0.153561   7 H  s         
+    37     -0.153760   8 H  s                 4     -0.149863   1 C  py        
+
+ Vector   16  Occ=2.000000D+00  E=-2.416694D-01
+              MO Center=  5.9D-01, -3.7D-01,  2.9D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.323373   6 C  pz               29      0.298412   6 C  pz        
+    18      0.265585   2 C  pz               14      0.262629   2 C  pz        
+    32      0.187805   6 C  py               28      0.173646   6 C  py        
+    13      0.155888   2 C  py               17      0.155975   2 C  py        
+    20      0.125790   3 H  s                39      0.126187   9 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.562728D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.6D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.546389   6 C  pz               18      0.523226   2 C  pz        
+    14      0.318590   2 C  pz               32     -0.318210   6 C  py        
+    17      0.311262   2 C  py               29     -0.292808   6 C  pz        
+    39      0.268598   9 H  s                20      0.266246   3 H  s         
+    22     -0.255671   4 H  s                50     -0.251400  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.199986D-01
+              MO Center= -1.9D-01,  1.7D-02, -1.0D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.240962   1 C  s                45      1.234341  10 C  s         
+    52     -0.695844  12 H  s                24     -0.688262   5 H  s         
+    30      0.661486   6 C  s                22     -0.628177   4 H  s         
+    20     -0.624384   3 H  s                50     -0.624786  11 H  s         
+    39     -0.618988   9 H  s                37     -0.532238   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.580546D-01
+              MO Center= -2.1D-01,  1.1D-01, -1.5D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.806170  12 H  s                46     -0.798015  10 C  px        
+    24      0.762366   5 H  s                50     -0.672093  11 H  s         
+    39     -0.667613   9 H  s                22     -0.656355   4 H  s         
+    20     -0.630737   3 H  s                 8      0.523502   1 C  py        
+    37      0.499501   8 H  s                 7     -0.444900   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.660906D-01
+              MO Center=  5.7D-01, -4.5D-01,  3.4D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.987393   7 H  s                37     -0.925706   8 H  s         
+    32      0.651675   6 C  py                6      0.547189   1 C  s         
+    24      0.548196   5 H  s                45     -0.546647  10 C  s         
+     8      0.513602   1 C  py               52     -0.467782  12 H  s         
+    31      0.418239   6 C  px               46      0.407457  10 C  px        
+
+ Vector   21  Occ=0.000000D+00  E= 1.831981D-01
+              MO Center= -5.8D-01,  1.5D-01, -2.9D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.655983   1 C  s                45     -1.619282  10 C  s         
+    24     -0.839993   5 H  s                52      0.795085  12 H  s         
+    39      0.767818   9 H  s                20     -0.759866   3 H  s         
+    22     -0.751044   4 H  s                50      0.739713  11 H  s         
+     7     -0.310948   1 C  px               47     -0.307724  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.941776D-01
+              MO Center=  1.0D+00, -6.0D-01,  4.3D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.790343   6 C  s                35     -1.068940   7 H  s         
+    37     -1.049268   8 H  s                45     -0.836125  10 C  s         
+     6     -0.747278   1 C  s                52      0.703412  12 H  s         
+    24      0.691547   5 H  s                39      0.366561   9 H  s         
+    16     -0.336302   2 C  px               18     -0.301970   2 C  pz        
+
+ Vector   23  Occ=0.000000D+00  E= 1.977724D-01
+              MO Center= -7.6D-01,  2.4D-01, -2.9D-01, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22     -0.941631   4 H  s                20      0.922663   3 H  s         
+    50     -0.914426  11 H  s                 9      0.857280   1 C  pz        
+    39      0.856185   9 H  s                48      0.792716  10 C  pz        
+    47      0.474241  10 C  py               30     -0.461302   6 C  s         
+     8      0.450153   1 C  py               18     -0.422754   2 C  pz        
+
+ Vector   24  Occ=0.000000D+00  E= 2.039049D-01
+              MO Center= -9.0D-01,  3.9D-01, -4.9D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.014730  11 H  s                39     -1.005953   9 H  s         
+    20      0.980616   3 H  s                22     -0.967712   4 H  s         
+    48     -0.804474  10 C  pz                9      0.784722   1 C  pz        
+    47     -0.499850  10 C  py                8      0.462518   1 C  py        
+    44     -0.207837  10 C  pz                5      0.204197   1 C  pz        
+
+ Vector   25  Occ=0.000000D+00  E= 2.354462D-01
+              MO Center=  2.5D-01, -1.6D-01,  1.1D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.065929  12 H  s                24      1.040129   5 H  s         
+    46      0.878324  10 C  px               37      0.757982   8 H  s         
+    35     -0.731656   7 H  s                 8      0.589740   1 C  py        
+     7     -0.535571   1 C  px               22     -0.515800   4 H  s         
+    50      0.497009  11 H  s                32     -0.486492   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.489458D-01
+              MO Center= -2.4D-01,  1.5D-02, -1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.844666   2 C  s                 6     -1.104067   1 C  s         
+    45     -1.068612  10 C  s                47      0.933876  10 C  py        
+     7     -0.906089   1 C  px               30     -0.693213   6 C  s         
+     8     -0.602716   1 C  py               16     -0.594488   2 C  px        
+    48     -0.517571  10 C  pz               18     -0.301498   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.449142D-01
+              MO Center=  2.6D-01, -2.0D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.809502   2 C  py                7      1.303887   1 C  px        
+    16      1.267556   2 C  px               32     -1.143460   6 C  py        
+     6      1.124391   1 C  s                45     -1.119636  10 C  s         
+    37      1.109729   8 H  s                47      1.112408  10 C  py        
+    35     -1.098309   7 H  s                18     -0.801129   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.363805D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.853815   6 C  s                16     -2.544405   2 C  px        
+    31     -2.379355   6 C  px               15     -2.333114   2 C  s         
+    18     -1.247777   2 C  pz               17      1.203482   2 C  py        
+    33     -1.162556   6 C  pz               32      1.144223   6 C  py        
+     8     -0.839001   1 C  py               46      0.812352  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.486305D-01
+              MO Center= -3.8D-01,  9.1D-02, -1.9D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.629768  10 C  px                8      0.580117   1 C  py        
+    42      0.472108  10 C  px                4     -0.453581   1 C  py        
+    23      0.364031   5 H  s                 9     -0.361379   1 C  pz        
+    51      0.359877  12 H  s                27     -0.292959   6 C  px        
+     5      0.269370   1 C  pz               15     -0.265089   2 C  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.923143D-01
+              MO Center= -5.4D-02, -1.6D-01,  2.7D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.911906   1 C  px               47      0.622839  10 C  py        
+    32     -0.606524   6 C  py                3     -0.578692   1 C  px        
+    48     -0.437496  10 C  pz               31     -0.422188   6 C  px        
+    43     -0.412330  10 C  py               46     -0.398399  10 C  px        
+    17      0.362595   2 C  py               16      0.324857   2 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.018873D-01
+              MO Center=  3.5D-01, -2.6D-01,  1.6D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.549966   6 C  pz                9      0.517859   1 C  pz        
+    33      0.483514   6 C  pz               14     -0.468733   2 C  pz        
+    48      0.461792  10 C  pz               47      0.368660  10 C  py        
+    28     -0.293113   6 C  py               13     -0.288837   2 C  py        
+    32      0.286059   6 C  py                5     -0.267224   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.102523D-01
+              MO Center= -6.5D-02,  6.7D-02, -8.5D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.877410   2 C  px               47     -0.855199  10 C  py        
+     7      0.738197   1 C  px               15     -0.722327   2 C  s         
+     8      0.582426   1 C  py               43      0.553879  10 C  py        
+     3     -0.546735   1 C  px               48      0.529628  10 C  pz        
+    30     -0.514647   6 C  s                18      0.463163   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.680312D-01
+              MO Center= -3.6D-01,  8.0D-02, -1.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.884256   1 C  pz               48     -0.882292  10 C  pz        
+     8      0.529818   1 C  py                5     -0.515888   1 C  pz        
+    44      0.518092  10 C  pz               47     -0.517460  10 C  py        
+    19      0.325263   3 H  s                38     -0.325379   9 H  s         
+    21     -0.319681   4 H  s                49      0.313573  11 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.129241D-01
+              MO Center=  7.2D-01, -4.2D-01,  3.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.833326   6 C  pz               29     -0.724814   6 C  pz        
+    32      0.496246   6 C  py               18     -0.477154   2 C  pz        
+    28     -0.432404   6 C  py               14      0.412277   2 C  pz        
+    17     -0.311688   2 C  py               13      0.251635   2 C  py        
+    38     -0.246680   9 H  s                19     -0.243102   3 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.423193D-01
+              MO Center= -2.0D-02, -9.8D-02,  5.2D-03, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.043843   2 C  py               47      0.808026  10 C  py        
+     7      0.712069   1 C  px               16      0.679734   2 C  px        
+    13     -0.627389   2 C  py                8      0.502067   1 C  py        
+    48     -0.464133  10 C  pz               18     -0.460587   2 C  pz        
+    23      0.396095   5 H  s                51     -0.385775  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.489985D-01
+              MO Center=  1.3D+00, -7.0D-01,  6.4D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.671312   8 H  s                31      0.666442   6 C  px        
+    34     -0.612846   7 H  s                30      0.520216   6 C  s         
+    27     -0.473517   6 C  px               12     -0.444542   2 C  px        
+     7      0.438242   1 C  px               33      0.320464   6 C  pz        
+    46      0.321978  10 C  px               32     -0.289523   6 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 9.008790D-01
+              MO Center= -1.1D-01, -1.5D-02, -4.7D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.782148   2 C  px               30     -1.463026   6 C  s         
+    46     -1.142582  10 C  px               18      1.027333   2 C  pz        
+     6      0.805051   1 C  s                 8      0.793107   1 C  py        
+    45      0.790765  10 C  s                17     -0.764530   2 C  py        
+     9     -0.732774   1 C  pz               24      0.603366   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.302263D-01
+              MO Center= -1.3D-01, -2.3D-02, -7.7D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.211327  10 C  pz                9      1.173361   1 C  pz        
+    18     -1.155331   2 C  pz                8      0.822970   1 C  py        
+    17     -0.805159   2 C  py               47      0.745891  10 C  py        
+    50     -0.585125  11 H  s                22     -0.581404   4 H  s         
+    14      0.544233   2 C  pz               39      0.515887   9 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.723024D-01
+              MO Center= -5.7D-01,  1.9D-01, -2.9D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.962557   2 C  px               30     -0.769510   6 C  s         
+    46     -0.502875  10 C  px               18      0.496233   2 C  pz        
+    38      0.494219   9 H  s                19      0.491150   3 H  s         
+    21      0.488803   4 H  s                49      0.489422  11 H  s         
+    17     -0.465864   2 C  py                8      0.456927   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.939450D-01
+              MO Center=  1.1D-01, -1.3D-01,  4.0D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.324827  10 C  px               17     -1.054399   2 C  py        
+     8      0.933376   1 C  py               24      0.772192   5 H  s         
+    52     -0.774400  12 H  s                16     -0.748346   2 C  px        
+     6     -0.707683   1 C  s                 9     -0.710306   1 C  pz        
+    35      0.700230   7 H  s                37     -0.698643   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043815D+00
+              MO Center= -7.3D-01,  2.5D-01, -3.8D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.677597   2 C  pz               20      0.677170   3 H  s         
+    50     -0.645389  11 H  s                39      0.639527   9 H  s         
+    22     -0.623873   4 H  s                19     -0.574722   3 H  s         
+    38     -0.566169   9 H  s                21      0.559579   4 H  s         
+    49      0.558337  11 H  s                14     -0.382573   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053018D+00
+              MO Center=  9.4D-01, -5.4D-01,  4.8D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.453722   6 C  py               35      1.314638   7 H  s         
+    37     -1.302780   8 H  s                31      0.977211   6 C  px        
+    46     -0.763781  10 C  px               28     -0.723698   6 C  py        
+    33     -0.626236   6 C  pz                8     -0.552548   1 C  py        
+    24     -0.503881   5 H  s                52      0.494097  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077203D+00
+              MO Center= -9.9D-01,  3.8D-01, -5.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.977397   3 H  s                39     -0.979365   9 H  s         
+    50      0.946987  11 H  s                22     -0.939564   4 H  s         
+    38      0.602211   9 H  s                 9      0.592196   1 C  pz        
+    19     -0.594147   3 H  s                48     -0.579640  10 C  pz        
+    49     -0.572680  11 H  s                21      0.568447   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.086045D+00
+              MO Center= -9.2D-02, -8.3D-02,  1.9D-03, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.780143   5 H  s                51     -0.754866  12 H  s         
+    24     -0.592664   5 H  s                32     -0.574739   6 C  py        
+    52      0.561480  12 H  s                17     -0.513298   2 C  py        
+    46      0.441792  10 C  px               31     -0.415050   6 C  px        
+    16     -0.386218   2 C  px                7     -0.375231   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110208D+00
+              MO Center=  3.1D-01, -2.1D-01,  1.4D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.942346   5 H  s                52      0.940887  12 H  s         
+    51     -0.771853  12 H  s                23     -0.753785   5 H  s         
+    31      0.657757   6 C  px               37     -0.636824   8 H  s         
+    35     -0.612520   7 H  s                27     -0.409458   6 C  px        
+    30      0.398304   6 C  s                 6     -0.327606   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.144398D+00
+              MO Center= -6.6D-01,  2.7D-01, -3.6D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.839885  12 H  s                 8      0.803679   1 C  py        
+    24      0.796864   5 H  s                47      0.741273  10 C  py        
+    46      0.628197  10 C  px               45      0.557991  10 C  s         
+     6     -0.543182   1 C  s                19     -0.485546   3 H  s         
+    21     -0.485268   4 H  s                49      0.485819  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167316D+00
+              MO Center=  2.6D-01, -2.1D-01,  1.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.736319   2 C  px               30     -1.654071   6 C  s         
+    31      1.393602   6 C  px               18      1.352665   2 C  pz        
+    17     -1.321233   2 C  py               35     -0.728926   7 H  s         
+    37     -0.728233   8 H  s                15      0.717772   2 C  s         
+     6      0.675500   1 C  s                33      0.677998   6 C  pz        
+
+ Vector   48  Occ=0.000000D+00  E= 1.423263D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.283588   6 C  s                26     -1.248526   6 C  s         
+    11     -0.930603   2 C  s                15      0.905027   2 C  s         
+    16     -0.785198   2 C  px               37     -0.611208   8 H  s         
+    35     -0.604008   7 H  s                 2     -0.541525   1 C  s         
+    41     -0.542714  10 C  s                45      0.519265  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.514766D+00
+              MO Center=  6.5D-01, -4.1D-01,  3.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.101362   2 C  py               16      2.179161   2 C  px        
+    32     -2.180354   6 C  py               31     -1.478268   6 C  px        
+    45     -1.397084  10 C  s                 6      1.365430   1 C  s         
+    18     -1.364823   2 C  pz               33      0.969006   6 C  pz        
+     7      0.867547   1 C  px               35     -0.744912   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742908D+00
+              MO Center=  4.4D-01, -2.8D-01,  2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.741562   6 C  s                 6     -1.915122   1 C  s         
+    45     -1.876683  10 C  s                15     -1.811223   2 C  s         
+    16     -1.675360   2 C  px               26     -1.314392   6 C  s         
+    31     -0.952006   6 C  px               41      0.946480  10 C  s         
+     2      0.933394   1 C  s                18     -0.785899   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.912458D+00
+              MO Center=  3.6D-02, -9.3D-02,  1.4D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.933056   2 C  s                45     -2.713080  10 C  s         
+     6     -2.669509   1 C  s                30     -2.169942   6 C  s         
+    11     -1.620858   2 C  s                41      0.966418  10 C  s         
+     2      0.952978   1 C  s                 7     -0.608964   1 C  px        
+    31      0.573213   6 C  px               52      0.499870  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.033178D+00
+              MO Center= -5.1D-01,  1.5D-01, -2.5D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.076799   1 C  s                45     -4.030772  10 C  s         
+    17      2.239258   2 C  py               16      1.593013   2 C  px        
+     2     -1.498089   1 C  s                41      1.482908  10 C  s         
+    18     -0.985278   2 C  pz               32     -0.866888   6 C  py        
+     7      0.757039   1 C  px               47      0.721739  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16577553 y =  -0.23978389 z =   0.07995045
+
+ moments of inertia (a.u.)
+ ------------------
+         216.712172489791         -23.015984970962         -23.959288188014
+         -23.015984970962         250.984804145165          79.268285009078
+         -23.959288188014          79.268285009078         341.121183564564
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.161024     -2.145612     -2.145612      4.130201
+     1   0 1 0      0.073083      3.591555      3.591555     -7.110028
+     1   0 0 1     -0.088886     -1.007386     -1.007386      1.925885
+
+     2   2 0 0    -19.113107    -70.766825    -70.766825    122.420542
+     2   1 1 0      0.300041     -7.072677     -7.072677     14.445395
+     2   1 0 1      0.198840     -7.255536     -7.255536     14.709912
+     2   0 2 0    -19.413850    -61.138592    -61.138592    102.863335
+     2   0 1 1     -0.805723     24.841562     24.841562    -50.488847
+     2   0 0 2    -20.376685    -32.179432    -32.179432     43.982179
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.240475  -1.572424   0.354434    0.000168   0.000199   0.000056
+   2 C       0.327231  -0.316535   0.173100   -0.000412   0.000054   0.000159
+   3 H      -2.966134  -1.991488  -1.543775    0.000348   0.000301   0.000189
+   4 H      -3.607927  -0.306902   1.268124   -0.000083  -0.000018  -0.000250
+   5 H      -2.149464  -3.335358   1.429172   -0.000053   0.000122  -0.000155
+   6 C       2.408729  -1.311715   1.191596   -0.000278   0.000047   0.000175
+   7 H       2.378025  -3.088927   2.217398    0.000609  -0.000329  -0.000027
+   8 H       4.231202  -0.384939   1.020049   -0.000126   0.000013  -0.000260
+   9 H      -0.250359   1.829075  -3.248521    0.000152  -0.000113   0.000090
+  10 C       0.366474   2.146215  -1.292243   -0.000101  -0.000245   0.000247
+  11 H      -0.936993   3.523204  -0.450011    0.000216   0.000101  -0.000273
+  12 H       2.260095   2.972057  -1.327867   -0.000440  -0.000131   0.000049
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     9
- neb: final energy  -156.37107796278107     
- neb: sum0,sum0_old=   3.8168685730329263E-002   5.0369061681855731E-002                    1 T  0.10000000000000002     
+ neb: final energy  -156.37321327296280     
+ neb: sum0a,sum0b,sum0,sum0_old=   5.1340820641480455E-004   4.3157601196602000E-004   4.3157601196602000E-004   5.1340820641480455E-004                    1 T  0.10000000000000002     
+ neb: imax,Gmax=                  134   9.2446110954987320E-003
+
+ neb: Path Energy #                    2
+ neb: ----------------------------
+ neb:                     1  -156.36598747812050     
+ neb:                     2  -156.36941467337246     
+ neb:                     3  -156.37137887411166     
+ neb:                     4  -156.37234533228207     
+ neb:                     5  -156.37265363090057     
+ neb:                     6  -156.37284899759203     
+ neb:                     7  -156.37301024971924     
+ neb:                     8  -156.37313284283675     
+ neb:                     9  -156.37321327296280     
+ neb:                    10  -156.37324210601236     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.156E+03 *                                                                          
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                 *                                                                 
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                           *                                                       
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                    *         *                                    
+ neb:   :                                                       *         *                 
+ neb: -0.156E+03                                                                   *       *
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.550E+01                            0.100E+02
+ neb:                                            Path
+
+ XYZ FILE for bead_list:bead                                              
+ ------------------------------------------
+                   12
+energy=   -156.365987
+C          -1.196454   -0.819891    0.188496
+C           0.159415   -0.148215    0.143678
+H          -1.535961   -1.108139   -0.819209
+H          -1.952773   -0.140405    0.597525
+H          -1.154383   -1.718872    0.803747
+C           1.279547   -0.697498    0.596071
+H           1.263918   -1.621257    1.151172
+H           2.229169   -0.186928    0.476989
+H           0.032117    0.723645   -1.643164
+C           0.197882    1.130242   -0.637214
+H          -0.546717    1.853230   -0.264074
+H           1.179367    1.612240   -0.610464
+                   12
+energy=   -156.369415
+C          -1.196336   -0.820073    0.191500
+C           0.160793   -0.149599    0.144493
+H          -1.530174   -1.101357   -0.819877
+H          -1.954283   -0.139860    0.598712
+H          -1.159598   -1.723137    0.802755
+C           1.280005   -0.695709    0.608804
+H           1.271767   -1.633065    1.145485
+H           2.231479   -0.189483    0.479118
+H           0.012623    0.778212   -1.666414
+C           0.198816    1.128411   -0.644509
+H          -0.553540    1.846767   -0.288277
+H           1.178661    1.613026   -0.610622
+                   12
+energy=   -156.371379
+C          -1.194778   -0.820275    0.194431
+C           0.162518   -0.151110    0.140443
+H          -1.521015   -1.095681   -0.819578
+H          -1.954480   -0.139845    0.599057
+H          -1.165192   -1.725864    0.803643
+C           1.280251   -0.695112    0.616554
+H           1.282789   -1.642841    1.139280
+H           2.234250   -0.194779    0.482513
+H           0.002031    0.829809   -1.689984
+C           0.197887    1.129428   -0.653877
+H          -0.562163    1.843499   -0.311627
+H           1.175223    1.617509   -0.609269
+                   12
+energy=   -156.372345
+C          -1.194130   -0.820680    0.195695
+C           0.164133   -0.154282    0.134225
+H          -1.513628   -1.085906   -0.821330
+H          -1.952983   -0.139544    0.601692
+H          -1.171942   -1.730325    0.800665
+C           1.278370   -0.697053    0.626166
+H           1.290516   -1.652582    1.139896
+H           2.235758   -0.202414    0.495841
+H          -0.009922    0.883296   -1.710583
+C           0.196647    1.132681   -0.662294
+H          -0.564457    1.845660   -0.321885
+H           1.174235    1.618334   -0.608993
+                   12
+energy=   -156.372654
+C          -1.193836   -0.821907    0.194957
+C           0.165213   -0.157487    0.123588
+H          -1.521455   -1.076210   -0.821583
+H          -1.946143   -0.140643    0.613587
+H          -1.169810   -1.736604    0.793104
+C           1.277544   -0.696304    0.627569
+H           1.291437   -1.653042    1.142390
+H           2.236561   -0.203015    0.501282
+H          -0.040877    0.916467   -1.723069
+C           0.193023    1.133879   -0.672428
+H          -0.556065    1.850256   -0.313224
+H           1.176072    1.609136   -0.629577
+                   12
+energy=   -156.372849
+C          -1.192128   -0.824206    0.193177
+C           0.167094   -0.160696    0.115357
+H          -1.533351   -1.069097   -0.821084
+H          -1.936900   -0.144619    0.627803
+H          -1.162795   -1.743772    0.783689
+C           1.277396   -0.696113    0.627708
+H           1.286293   -1.649663    1.148922
+H           2.237396   -0.202537    0.508871
+H          -0.067807    0.931195   -1.723108
+C           0.192247    1.133966   -0.675540
+H          -0.540812    1.854595   -0.292174
+H           1.181205    1.597966   -0.649147
+                   12
+energy=   -156.373010
+C          -1.190028   -0.826474    0.191322
+C           0.169193   -0.163384    0.107512
+H          -1.545483   -1.062876   -0.820070
+H          -1.927385   -0.149359    0.642201
+H          -1.154877   -1.750659    0.774376
+C           1.277014   -0.695866    0.628025
+H           1.278939   -1.645316    1.156489
+H           2.238199   -0.202577    0.517748
+H          -0.091338    0.943483   -1.721408
+C           0.192538    1.134332   -0.677756
+H          -0.524853    1.858530   -0.271506
+H           1.186597    1.588139   -0.667523
+                   12
+energy=   -156.373133
+C          -1.187698   -0.829304    0.189453
+C           0.171352   -0.165950    0.099556
+H          -1.557580   -1.057814   -0.818659
+H          -1.917935   -0.155521    0.656781
+H          -1.146318   -1.758019    0.765096
+C           1.276349   -0.695608    0.628556
+H           1.270089   -1.640758    1.164085
+H           2.238958   -0.203317    0.527488
+H          -0.112996    0.955768   -1.719675
+C           0.193168    1.134751   -0.680184
+H          -0.509663    1.861496   -0.252875
+H           1.191566    1.579540   -0.685112
+                   12
+energy=   -156.373213
+C          -1.185608   -0.832090    0.187558
+C           0.173163   -0.167503    0.091600
+H          -1.569610   -1.053849   -0.816930
+H          -1.909232   -0.162405    0.671062
+H          -1.137447   -1.764994    0.756285
+C           1.274644   -0.694129    0.630565
+H           1.258396   -1.634589    1.173396
+H           2.239055   -0.203701    0.539787
+H          -0.132484    0.967905   -1.719042
+C           0.193930    1.135727   -0.683825
+H          -0.495835    1.864399   -0.238135
+H           1.195990    1.572744   -0.702677
+                   12
+energy=   -156.373242
+C          -1.183899   -0.834919    0.185815
+C           0.175167   -0.168368    0.083646
+H          -1.582181   -1.050120   -0.815213
+H          -1.900812   -0.169417    0.685943
+H          -1.127794   -1.772186    0.747651
+C           1.272938   -0.692498    0.633088
+H           1.244520   -1.628545    1.182902
+H           2.239581   -0.204405    0.552860
+H          -0.150214    0.978976   -1.719460
+C           0.195195    1.137546   -0.688628
+H          -0.483048    1.867591   -0.226070
+H           1.200825    1.567373   -0.720233
+
+      
+     NEB Method
+     algorithm      =         3 (QN Fixed Point - Damped Verlet)
+     maxiter        =        10
+     nbeads         =        10
+     nhist          =        10
+     natoms         =        12
+     system type    =         0
+     stepsize       = 0.100E+00
+     trust          = 0.100E+00
+     kbeads         = 0.100E+01
+     Gmax tolerance = 0.450E-03
+     Grms tolerance = 0.300E-03
+     Xmax tolerance = 0.180E-03
+     Xrms tolerance = 0.120E-03
+     First Replica  = frozen
+     Last Replica   = frozen
+      
+
+     Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
+     ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
+@neb    2    -156.371753    -156.372654    -156.373242    -156.365987  0.00924  0.00109  0.00043  0.00030    123.4
+                                                                    
+
+ it,converged=                    2 F
+ neb: iteration #                    3
+ neb: using fixed point
+ neb: |<s|s>|,<g|s>=   1.5615087395151319E-002   3.1200654309311449E-003
+ neb: taking fixed point step, running internal beads
+ neb: running bead                     2
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:    123.7
+   Time prior to 1st pass:    123.7
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3693686962 -2.76D+02  1.93D-05  8.11D-07   123.8
+ d= 0,ls=0.0,diis     2   -156.3693688308 -1.35D-07  1.14D-05  1.41D-07   123.8
+ d= 0,ls=0.0,diis     3   -156.3693688229  7.87D-09  6.64D-06  2.01D-07   123.8
+
+
+         Total DFT energy =     -156.369368822878
+      One electron energy =     -445.816342621482
+           Coulomb energy =      194.184962293904
+    Exchange-Corr. energy =      -24.604483049571
+ Nuclear repulsion energy =      119.866494554271
+
+ Numeric. integr. density =       31.999990683608
+
+     Total iterative time =      0.1s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012693D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.4D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985372   2 C  s                11      0.110220   2 C  s         
+    15     -0.096240   2 C  s                30      0.033623   6 C  s         
+     1     -0.026991   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011369D+01
+              MO Center= -1.2D+00, -8.0D-01,  1.8D-01, r^2= 8.4D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.981866   1 C  s                 2      0.112308   1 C  s         
+     6     -0.095245   1 C  s                40     -0.090897  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011077D+01
+              MO Center=  1.9D-01,  1.1D+00, -6.4D-01, r^2= 8.4D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.981832  10 C  s                41      0.111999  10 C  s         
+    45     -0.093621  10 C  s                 1      0.089571   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009881D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.1D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985162   6 C  s                26      0.106597   6 C  s         
+    30     -0.081682   6 C  s                15      0.025675   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.068760D-01
+              MO Center=  1.3D-01, -1.1D-01,  5.1D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.332616   2 C  s                45      0.247291  10 C  s         
+     6      0.229381   1 C  s                30      0.195017   6 C  s         
+    11      0.171188   2 C  s                10     -0.162521   2 C  s         
+    26      0.112086   6 C  s                40     -0.103507  10 C  s         
+    41      0.102427  10 C  s                25     -0.101458   6 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.911777D-01
+              MO Center= -5.7D-01, -9.1D-02, -1.1D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.508755   1 C  s                45     -0.409244  10 C  s         
+     1     -0.166257   1 C  s                 2      0.157123   1 C  s         
+    40      0.133430  10 C  s                41     -0.125272  10 C  s         
+    23      0.101070   5 H  s                12     -0.100402   2 C  px        
+    13     -0.100625   2 C  py               19      0.093852   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.786711D-01
+              MO Center=  5.0D-01, -1.2D-01,  1.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.414875   6 C  s                45     -0.352531  10 C  s         
+     6     -0.214166   1 C  s                26      0.172736   6 C  s         
+    25     -0.164254   6 C  s                12      0.152176   2 C  px        
+    40      0.114871  10 C  s                41     -0.109949  10 C  s         
+    34      0.097724   7 H  s                13     -0.097235   2 C  py        
+
+ Vector    8  Occ=2.000000D+00  E=-5.181811D-01
+              MO Center=  4.4D-01, -2.7D-01,  2.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.470275   2 C  s                30     -0.279237   6 C  s         
+    45     -0.198627  10 C  s                 6     -0.186419   1 C  s         
+    27     -0.179384   6 C  px                3      0.146613   1 C  px        
+    43     -0.143175  10 C  py               11      0.137728   2 C  s         
+    10     -0.134249   2 C  s                36     -0.125778   8 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.517828D-01
+              MO Center=  4.5D-01, -3.0D-01,  2.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.225320   6 C  py                3     -0.165440   1 C  px        
+    34     -0.158624   7 H  s                32      0.142039   6 C  py        
+    13      0.137941   2 C  py               12      0.135278   2 C  px        
+    36      0.133949   8 H  s                35     -0.127131   7 H  s         
+    43     -0.122286  10 C  py               42      0.121082  10 C  px        
+
+ Vector   10  Occ=2.000000D+00  E=-4.442804D-01
+              MO Center=  2.0D-01, -1.6D-01,  1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      0.192797   6 C  px                4      0.186975   1 C  py        
+    42     -0.178930  10 C  px               12     -0.177128   2 C  px        
+    23     -0.150173   5 H  s                51     -0.149732  12 H  s         
+    30      0.138328   6 C  s                43     -0.137371  10 C  py        
+     8      0.133016   1 C  py               46     -0.131538  10 C  px        
+
+ Vector   11  Occ=2.000000D+00  E=-4.361358D-01
+              MO Center= -4.1D-01,  3.0D-01, -3.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.234334  10 C  pz               38     -0.169406   9 H  s         
+    48      0.168625  10 C  pz                5      0.160443   1 C  pz        
+    39     -0.150357   9 H  s                 4      0.144566   1 C  py        
+    21      0.129035   4 H  s                49      0.128479  11 H  s         
+    43      0.126011  10 C  py                9      0.117157   1 C  pz        
+
+ Vector   12  Occ=2.000000D+00  E=-3.878627D-01
+              MO Center= -8.5D-01, -1.0D-02, -3.2D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.277771   1 C  pz                9      0.221881   1 C  pz        
+    19     -0.192583   3 H  s                44     -0.189802  10 C  pz        
+    20     -0.177845   3 H  s                21      0.151455   4 H  s         
+    48     -0.151892  10 C  pz               38      0.148651   9 H  s         
+    43     -0.148215  10 C  py               49     -0.140881  11 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.702369D-01
+              MO Center= -3.1D-01, -5.5D-01,  2.8D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.209827   1 C  py               23     -0.196434   5 H  s         
+    27     -0.193839   6 C  px               24     -0.183900   5 H  s         
+     8      0.170691   1 C  py                3     -0.166560   1 C  px        
+    42      0.146029  10 C  px                5     -0.143136   1 C  pz        
+    36     -0.143038   8 H  s                37     -0.142276   8 H  s         
+
+ Vector   14  Occ=2.000000D+00  E=-3.597598D-01
+              MO Center=  2.1D-01,  5.3D-01, -2.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.270504  10 C  px               12     -0.231879   2 C  px        
+    46      0.225567  10 C  px               51      0.182696  12 H  s         
+    52      0.181541  12 H  s                 3      0.178037   1 C  px        
+    27      0.158105   6 C  px               16     -0.143912   2 C  px        
+    50     -0.144032  11 H  s                 7      0.136973   1 C  px        
+
+ Vector   15  Occ=2.000000D+00  E=-3.333475D-01
+              MO Center=  3.0D-01, -2.0D-01,  1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.253708   2 C  py               43     -0.216862  10 C  py        
+    17      0.175816   2 C  py                3     -0.173461   1 C  px        
+    44      0.170571  10 C  pz               35      0.165530   7 H  s         
+    47     -0.166322  10 C  py                4     -0.158831   1 C  py        
+    28     -0.153835   6 C  py               34      0.149559   7 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.407860D-01
+              MO Center=  6.0D-01, -3.7D-01,  2.9D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.329173   6 C  pz               29      0.303036   6 C  pz        
+    18      0.282269   2 C  pz               14      0.273009   2 C  pz        
+    32      0.184617   6 C  py               28      0.173897   6 C  py        
+    13      0.136440   2 C  py               17      0.135691   2 C  py        
+    39      0.133044   9 H  s                20      0.127722   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.753486D-02
+              MO Center=  5.1D-01, -3.6D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.551352   6 C  pz               18      0.537001   2 C  pz        
+    20      0.340011   3 H  s                14      0.326848   2 C  pz        
+    32     -0.320061   6 C  py               17      0.297529   2 C  py        
+    29     -0.289984   6 C  pz               39      0.291307   9 H  s         
+    22     -0.212443   4 H  s                50     -0.200366  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.182444D-01
+              MO Center= -2.3D-01,  6.7D-02, -1.6D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.241092   1 C  s                45      1.220913  10 C  s         
+    22     -0.666864   4 H  s                39     -0.653302   9 H  s         
+    52     -0.646364  12 H  s                50     -0.641776  11 H  s         
+    24     -0.638352   5 H  s                30      0.639164   6 C  s         
+    20     -0.629780   3 H  s                37     -0.534691   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.555271D-01
+              MO Center= -3.5D-02,  2.0D-01, -1.2D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.863122  12 H  s                46     -0.798999  10 C  px        
+    24      0.779304   5 H  s                50     -0.679060  11 H  s         
+    39     -0.655438   9 H  s                22     -0.596764   4 H  s         
+    37      0.565483   8 H  s                 8      0.481091   1 C  py        
+    20     -0.475652   3 H  s                30     -0.442700   6 C  s         
+
+ Vector   20  Occ=0.000000D+00  E= 1.684745D-01
+              MO Center=  5.2D-01, -5.5D-01,  4.5D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.029206   7 H  s                37     -0.910428   8 H  s         
+    24      0.705960   5 H  s                32      0.680272   6 C  py        
+     8      0.610608   1 C  py               52     -0.469775  12 H  s         
+    22     -0.410201   4 H  s                50      0.400070  11 H  s         
+     6      0.389351   1 C  s                46      0.386159  10 C  px        
+
+ Vector   21  Occ=0.000000D+00  E= 1.834010D-01
+              MO Center= -7.2D-01,  8.9D-02, -3.0D-01, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.778589   1 C  s                45     -1.544328  10 C  s         
+    20     -0.847077   3 H  s                22     -0.841065   4 H  s         
+    39      0.791150   9 H  s                24     -0.759153   5 H  s         
+    50      0.710072  11 H  s                52      0.699501  12 H  s         
+     7     -0.303819   1 C  px               47     -0.234261  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.902594D-01
+              MO Center=  9.6D-02, -8.8D-02, -2.1D-01, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.115941   6 C  s                39      0.886488   9 H  s         
+    37     -0.731910   8 H  s                20      0.677293   3 H  s         
+    35     -0.665951   7 H  s                50     -0.666037  11 H  s         
+    22     -0.645056   4 H  s                45     -0.609733  10 C  s         
+    48      0.590409  10 C  pz                8      0.518714   1 C  py        
+
+ Vector   23  Occ=0.000000D+00  E= 1.997530D-01
+              MO Center=  2.0D-01, -2.1D-01,  2.8D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.435101   6 C  s                35     -0.881522   7 H  s         
+    45     -0.785531  10 C  s                37     -0.773073   8 H  s         
+    22      0.731585   4 H  s                 9     -0.682766   1 C  pz        
+    20     -0.656229   3 H  s                52      0.630669  12 H  s         
+    50      0.623526  11 H  s                 6     -0.528368   1 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.075978D-01
+              MO Center= -8.2D-01,  3.0D-01, -5.5D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.062223   3 H  s                39     -1.028578   9 H  s         
+    50      1.004349  11 H  s                22     -0.841026   4 H  s         
+     9      0.834519   1 C  pz               48     -0.806524  10 C  pz        
+    47     -0.527346  10 C  py                8      0.328890   1 C  py        
+    45     -0.268326  10 C  s                52      0.260494  12 H  s         
+
+ Vector   25  Occ=0.000000D+00  E= 2.354249D-01
+              MO Center=  2.1D-01, -1.8D-01,  2.3D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.065760   5 H  s                52     -1.012144  12 H  s         
+    35     -0.819647   7 H  s                46      0.819493  10 C  px        
+    37      0.689822   8 H  s                 8      0.679011   1 C  py        
+    22     -0.608321   4 H  s                45      0.577977  10 C  s         
+    50      0.570042  11 H  s                32     -0.479131   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.551758D-01
+              MO Center= -2.5D-01, -3.6D-02, -9.9D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.866721   2 C  s                 6     -1.108379   1 C  s         
+    45     -1.080246  10 C  s                 7     -0.998623   1 C  px        
+    47      0.975857  10 C  py               30     -0.735055   6 C  s         
+    16     -0.607307   2 C  px                8     -0.533151   1 C  py        
+    48     -0.374837  10 C  pz               46      0.368051  10 C  px        
+
+ Vector   27  Occ=0.000000D+00  E= 3.452757D-01
+              MO Center=  2.9D-01, -1.4D-01,  1.0D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.788044   2 C  py               16      1.351360   2 C  px        
+     7      1.275513   1 C  px               32     -1.213605   6 C  py        
+    45     -1.211397  10 C  s                37      1.151819   8 H  s         
+    47      1.138728  10 C  py                6      1.122874   1 C  s         
+    35     -1.096848   7 H  s                18     -0.770083   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.332069D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.922473   6 C  s                16     -2.591453   2 C  px        
+    31     -2.434304   6 C  px               15     -2.327347   2 C  s         
+    17      1.274534   2 C  py               32      1.168660   6 C  py        
+    18     -1.152257   2 C  pz               33     -0.984223   6 C  pz        
+     8     -0.852721   1 C  py               46      0.816358  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.503229D-01
+              MO Center= -4.0D-01,  9.6D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.587313  10 C  px                8      0.570493   1 C  py        
+    42      0.460404  10 C  px                4     -0.452628   1 C  py        
+     9     -0.370292   1 C  pz               23      0.365542   5 H  s         
+    51      0.355140  12 H  s                47     -0.347710  10 C  py        
+    15     -0.307259   2 C  s                27     -0.302165   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.898395D-01
+              MO Center= -3.7D-01, -5.6D-01,  1.7D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.071459   1 C  px                3     -0.703635   1 C  px        
+    16      0.635740   2 C  px               32     -0.561745   6 C  py        
+    46     -0.447353  10 C  px               31     -0.410513   6 C  px        
+     6      0.359434   1 C  s                48     -0.351547  10 C  pz        
+    27      0.320585   6 C  px               15     -0.298306   2 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.050383D-01
+              MO Center=  4.0D-01, -4.9D-02,  4.0D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.824475  10 C  py               29     -0.604972   6 C  pz        
+     9      0.571123   1 C  pz               33      0.552755   6 C  pz        
+    43     -0.448239  10 C  py               14     -0.386363   2 C  pz        
+    17      0.383497   2 C  py               16     -0.320369   2 C  px        
+    49     -0.283020  11 H  s                 5     -0.274214   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.176087D-01
+              MO Center=  1.8D-01,  2.1D-01, -3.8D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.706032   2 C  px               47     -0.699895  10 C  py        
+    48      0.652268  10 C  pz                8      0.610094   1 C  py        
+    15     -0.576743   2 C  s                43      0.504143  10 C  py        
+     7      0.492162   1 C  px               44     -0.481508  10 C  pz        
+    30     -0.434963   6 C  s                18      0.414503   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.675505D-01
+              MO Center= -3.0D-01,  1.5D-01, -9.6D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.925661  10 C  pz                9     -0.742748   1 C  pz        
+    47      0.607094  10 C  py               44     -0.583524  10 C  pz        
+     8     -0.579170   1 C  py                5      0.458215   1 C  pz        
+    19     -0.342594   3 H  s                38      0.341318   9 H  s         
+     4      0.319116   1 C  py               21      0.310253   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.155923D-01
+              MO Center=  5.9D-01, -2.4D-01,  3.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.691338   6 C  pz               29     -0.610793   6 C  pz        
+    17     -0.570250   2 C  py               32      0.537941   6 C  py        
+    16      0.522515   2 C  px               30     -0.498474   6 C  s         
+    28     -0.477876   6 C  py               48     -0.455986  10 C  pz        
+     9     -0.322500   1 C  pz               14      0.323715   2 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.427184D-01
+              MO Center=  3.8D-01, -7.0D-02,  1.5D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.817094   2 C  px               17      0.758206   2 C  py        
+    13     -0.644297   2 C  py               47      0.633249  10 C  py        
+    30     -0.546869   6 C  s                 8      0.515599   1 C  py        
+    34      0.474640   7 H  s                48     -0.454882  10 C  pz        
+     9     -0.394552   1 C  pz               51     -0.377063  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.522465D-01
+              MO Center=  9.1D-01, -4.7D-01,  4.7D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.647671   1 C  px               36     -0.645129   8 H  s         
+    12     -0.587320   2 C  px               31      0.492395   6 C  px        
+    17      0.470413   2 C  py               16      0.461273   2 C  px        
+    30      0.460267   6 C  s                34     -0.435664   7 H  s         
+    27     -0.410974   6 C  px               46      0.344888  10 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.819785D-01
+              MO Center= -9.8D-02, -3.2D-01,  2.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.544968   2 C  pz                9     -1.014813   1 C  pz        
+    16      1.012588   2 C  px               30     -0.953054   6 C  s         
+    45      0.741571  10 C  s                46     -0.705747  10 C  px        
+    14     -0.629628   2 C  pz                6      0.574390   1 C  s         
+    17     -0.538094   2 C  py                7     -0.486668   1 C  px        
+
+ Vector   38  Occ=0.000000D+00  E= 9.329492D-01
+              MO Center= -1.8D-01, -2.7D-02, -8.0D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.196188   1 C  py               16      1.179530   2 C  px        
+    17     -1.098301   2 C  py               48      0.995948  10 C  pz        
+    30     -0.882346   6 C  s                46     -0.826853  10 C  px        
+     9      0.725094   1 C  pz               47      0.715121  10 C  py        
+    22     -0.710428   4 H  s                50     -0.704377  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.761125D-01
+              MO Center= -6.5D-01,  2.1D-02, -3.0D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.914456   2 C  px               30     -0.810454   6 C  s         
+    18      0.688560   2 C  pz               20     -0.552643   3 H  s         
+     9     -0.542012   1 C  pz               19      0.533866   3 H  s         
+     8      0.520896   1 C  py               17     -0.496924   2 C  py        
+    38      0.483718   9 H  s                21      0.475000   4 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.934635D-01
+              MO Center=  1.9D-01,  8.6D-02, -7.6D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.427354  10 C  px               17     -1.018699   2 C  py        
+    16     -0.927260   2 C  px               52     -0.896602  12 H  s         
+     6     -0.781610   1 C  s                 9     -0.771016   1 C  pz        
+     8      0.765210   1 C  py               24      0.704597   5 H  s         
+    37     -0.696377   8 H  s                42     -0.683583  10 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.042172D+00
+              MO Center= -6.1D-01, -3.6D-02, -2.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.828993   3 H  s                18      0.697823   2 C  pz        
+    19     -0.635825   3 H  s                50     -0.532097  11 H  s         
+    39      0.527104   9 H  s                37     -0.520661   8 H  s         
+    21      0.515872   4 H  s                22     -0.484480   4 H  s         
+    49      0.486697  11 H  s                31      0.478388   6 C  px        
+
+ Vector   42  Occ=0.000000D+00  E= 1.056041D+00
+              MO Center=  6.5D-01, -4.6D-01,  4.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.386404   6 C  py               35      1.231322   7 H  s         
+    37     -1.228684   8 H  s                31      0.887607   6 C  px        
+    46     -0.790676  10 C  px               22      0.760976   4 H  s         
+    28     -0.684370   6 C  py                8     -0.596022   1 C  py        
+    52      0.551604  12 H  s                33     -0.545265   6 C  pz        
+
+ Vector   43  Occ=0.000000D+00  E= 1.083980D+00
+              MO Center= -4.9D-01,  3.6D-01, -7.7D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.130114   9 H  s                20     -0.910678   3 H  s         
+    50     -0.747995  11 H  s                38     -0.741370   9 H  s         
+    22      0.685039   4 H  s                19      0.545595   3 H  s         
+    48      0.489940  10 C  pz                9     -0.454681   1 C  pz        
+    49      0.435615  11 H  s                44     -0.423870  10 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.088118D+00
+              MO Center= -4.4D-01, -2.1D-01,  1.9D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.817057   5 H  s                24     -0.617578   5 H  s         
+    32     -0.595986   6 C  py               51     -0.575844  12 H  s         
+    46      0.508437  10 C  px               31     -0.494046   6 C  px        
+    49      0.480941  11 H  s                21     -0.471122   4 H  s         
+    22      0.456123   4 H  s                50     -0.427418  11 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.115790D+00
+              MO Center=  1.2D-01, -1.9D-01,  1.3D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.023790   5 H  s                51     -0.752348  12 H  s         
+    52      0.749915  12 H  s                23     -0.717255   5 H  s         
+    35     -0.618791   7 H  s                30      0.546950   6 C  s         
+    37     -0.525607   8 H  s                 6     -0.501466   1 C  s         
+    31      0.497049   6 C  px               16     -0.374526   2 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.147137D+00
+              MO Center= -1.3D-01,  4.9D-01, -3.8D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.026669  10 C  py               52     -0.961363  12 H  s         
+    17      0.695526   2 C  py                6     -0.611395   1 C  s         
+    16     -0.598012   2 C  px               24      0.599793   5 H  s         
+    46      0.594147  10 C  px               50     -0.596584  11 H  s         
+    31     -0.553085   6 C  px               38      0.529501   9 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.164173D+00
+              MO Center=  3.0D-03, -2.9D-01,  2.1D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.617188   2 C  px               30     -1.586410   6 C  s         
+    31      1.378413   6 C  px               17     -1.286934   2 C  py        
+    18      1.141387   2 C  pz               45      0.858093  10 C  s         
+     8      0.776407   1 C  py               35     -0.723728   7 H  s         
+    15      0.639290   2 C  s                12     -0.635676   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.428990D+00
+              MO Center=  5.0D-01, -3.4D-01,  2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.333074   6 C  s                26     -1.262144   6 C  s         
+    11     -0.926821   2 C  s                15      0.881566   2 C  s         
+    16     -0.846651   2 C  px               37     -0.627724   8 H  s         
+    35     -0.600376   7 H  s                 2     -0.548995   1 C  s         
+    45      0.544587  10 C  s                41     -0.528692  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.516606D+00
+              MO Center=  6.6D-01, -4.5D-01,  3.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.088451   2 C  py               32     -2.266161   6 C  py        
+    16      2.241243   2 C  px               45     -1.598960  10 C  s         
+    31     -1.442386   6 C  px               18     -1.343708   2 C  pz        
+     6      1.305189   1 C  s                33      1.040436   6 C  pz        
+     7      0.824226   1 C  px               35     -0.822012   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.752795D+00
+              MO Center=  4.3D-01, -2.5D-01,  1.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.628114   6 C  s                 6     -2.189862   1 C  s         
+    16     -1.827606   2 C  px               45     -1.767067  10 C  s         
+    15     -1.646045   2 C  s                26     -1.284112   6 C  s         
+     2      0.983974   1 C  s                41      0.971312  10 C  s         
+    31     -0.831308   6 C  px               32      0.731736   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.904096D+00
+              MO Center=  1.4D-01, -6.0D-03,  3.6D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.097283   2 C  s                45     -2.933250  10 C  s         
+    30     -2.381325   6 C  s                 6     -2.259898   1 C  s         
+    11     -1.651086   2 C  s                41      1.038206  10 C  s         
+     2      0.788002   1 C  s                31      0.643253   6 C  px        
+    47      0.560918  10 C  py                7     -0.548229   1 C  px        
+
+ Vector   52  Occ=0.000000D+00  E= 2.044047D+00
+              MO Center= -5.8D-01,  8.2D-02, -1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.257974   1 C  s                45     -3.847933  10 C  s         
+    17      2.182087   2 C  py               16      1.650463   2 C  px        
+     2     -1.554738   1 C  s                41      1.440200  10 C  s         
+    18     -0.873794   2 C  pz                7      0.796146   1 C  px        
+    32     -0.795348   6 C  py               47      0.760835  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16245049 y =  -0.23661181 z =   0.11027663
+
+ moments of inertia (a.u.)
+ ------------------
+         209.305371240615         -23.073186734605         -22.045471742482
+         -23.073186734605         248.457948703316          74.740627043271
+         -22.045471742482          74.740627043271         340.331620277495
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.159562     -2.121334     -2.121334      4.083107
+     1   0 1 0      0.045923      3.598410      3.598410     -7.150897
+     1   0 0 1     -0.112737     -1.435792     -1.435792      2.758847
+
+     2   2 0 0    -19.123466    -71.360440    -71.360440    123.597415
+     2   1 1 0      0.366222     -7.126403     -7.126403     14.619028
+     2   1 0 1      0.059842     -6.704959     -6.704959     13.469761
+     2   0 2 0    -19.443383    -60.127722    -60.127722    100.812062
+     2   0 1 1     -0.571335     23.493325     23.493325    -47.557984
+     2   0 0 2    -20.491630    -30.809174    -30.809174     41.126718
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.260816  -1.550285   0.362693   -0.000139   0.000795  -0.002076
+   2 C       0.304071  -0.283367   0.274237   -0.000796   0.001337  -0.001122
+   3 H      -2.891961  -2.082206  -1.548488   -0.002024  -0.001053  -0.000975
+   4 H      -3.692857  -0.264453   1.132155    0.000099   0.000079  -0.001269
+   5 H      -2.190995  -3.256632   1.518110    0.001482   0.001781  -0.001315
+   6 C       2.419040  -1.315348   1.151795   -0.000375   0.000329  -0.005509
+   7 H       2.402554  -3.086259   2.166808   -0.002237   0.004169  -0.000634
+   8 H       4.217014  -0.358414   0.906553   -0.001049   0.001683  -0.002364
+   9 H       0.024182   1.467320  -3.147711    0.005350  -0.014783   0.006574
+  10 C       0.376324   2.131333  -1.217260   -0.000865   0.001603   0.002005
+  11 H      -1.044922   3.489250  -0.543477    0.001257   0.002698   0.006836
+  12 H       2.228377   3.046498  -1.153894   -0.000703   0.001363  -0.000152
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ neb: finished bead                     2
+ neb: final energy  -156.36936882287819     
+ neb: running bead                     3
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:    124.1
+   Time prior to 1st pass:    124.1
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3713344234 -2.76D+02  3.32D-05  2.31D-06   124.2
+ d= 0,ls=0.0,diis     2   -156.3713347163 -2.93D-07  2.10D-05  5.61D-07   124.2
+ d= 0,ls=0.0,diis     3   -156.3713347016  1.47D-08  1.18D-05  6.62D-07   124.2
+ d= 0,ls=0.0,diis     4   -156.3713347897 -8.80D-08  1.30D-06  9.73D-09   124.3
+
+
+         Total DFT energy =     -156.371334789660
+      One electron energy =     -445.401284968626
+           Coulomb energy =      193.973723447806
+    Exchange-Corr. energy =      -24.600050749446
+ Nuclear repulsion energy =      119.656277480607
+
+ Numeric. integr. density =       31.999992541032
+
+     Total iterative time =      0.2s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012803D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.4D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985445   2 C  s                11      0.110128   2 C  s         
+    15     -0.095747   2 C  s                30      0.033350   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011343D+01
+              MO Center= -1.2D+00, -8.0D-01,  1.8D-01, r^2= 1.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.979953   1 C  s                 2      0.112125   1 C  s         
+    40     -0.110257  10 C  s                 6     -0.095139   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011106D+01
+              MO Center=  1.8D-01,  1.1D+00, -6.4D-01, r^2= 1.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.979839  10 C  s                41      0.111662  10 C  s         
+     1      0.108997   1 C  s                45     -0.093042  10 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009990D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.2D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985130   6 C  s                26      0.106531   6 C  s         
+    30     -0.081353   6 C  s                15      0.025468   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.053911D-01
+              MO Center=  1.2D-01, -1.2D-01,  5.5D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.332944   2 C  s                45      0.244205  10 C  s         
+     6      0.233767   1 C  s                30      0.196050   6 C  s         
+    11      0.171372   2 C  s                10     -0.162316   2 C  s         
+    26      0.112534   6 C  s                25     -0.101878   6 C  s         
+    40     -0.102357  10 C  s                41      0.101547  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.907901D-01
+              MO Center= -5.5D-01, -5.4D-02, -1.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.501624   1 C  s                45     -0.417196  10 C  s         
+     1     -0.164192   1 C  s                 2      0.155256   1 C  s         
+    40      0.136215  10 C  s                41     -0.128084  10 C  s         
+    13     -0.100657   2 C  py               23      0.099709   5 H  s         
+    12     -0.098021   2 C  px               19      0.092943   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.787408D-01
+              MO Center=  4.9D-01, -1.3D-01,  1.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.415141   6 C  s                45     -0.347860  10 C  s         
+     6     -0.224476   1 C  s                26      0.172466   6 C  s         
+    25     -0.163849   6 C  s                12      0.153080   2 C  px        
+    40      0.113326  10 C  s                41     -0.108484  10 C  s         
+    34      0.096745   7 H  s                13     -0.093857   2 C  py        
+
+ Vector    8  Occ=2.000000D+00  E=-5.192400D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.468024   2 C  s                30     -0.281401   6 C  s         
+    45     -0.192832  10 C  s                 6     -0.186841   1 C  s         
+    27     -0.179157   6 C  px                3      0.144193   1 C  px        
+    43     -0.141564  10 C  py               11      0.138230   2 C  s         
+    10     -0.134417   2 C  s                34     -0.125039   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.517829D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.227624   6 C  py                3     -0.170376   1 C  px        
+    34     -0.158195   7 H  s                13      0.144486   2 C  py        
+    32      0.144844   6 C  py               12      0.136716   2 C  px        
+    36      0.133134   8 H  s                42      0.127606  10 C  px        
+    35     -0.126522   7 H  s                27      0.117720   6 C  px        
+
+ Vector   10  Occ=2.000000D+00  E=-4.440971D-01
+              MO Center=  1.7D-01, -1.8D-01,  1.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      0.196811   6 C  px                4      0.194298   1 C  py        
+    42     -0.177376  10 C  px               12     -0.175365   2 C  px        
+    23     -0.153559   5 H  s                51     -0.147218  12 H  s         
+     8      0.138884   1 C  py               30      0.132118   6 C  s         
+    43     -0.132149  10 C  py               46     -0.130606  10 C  px        
+
+ Vector   11  Occ=2.000000D+00  E=-4.334461D-01
+              MO Center= -4.8D-01,  2.6D-01, -3.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.223679  10 C  pz                5      0.183513   1 C  pz        
+    48      0.163029  10 C  pz               38     -0.160891   9 H  s         
+    39     -0.144872   9 H  s                 4      0.136000   1 C  py        
+     9      0.134216   1 C  pz               43      0.134199  10 C  py        
+    49      0.129824  11 H  s                21      0.128200   4 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.862203D-01
+              MO Center= -7.9D-01,  8.1D-02, -3.6D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.265417   1 C  pz                9      0.212204   1 C  pz        
+    44     -0.205043  10 C  pz               19     -0.184716   3 H  s         
+    20     -0.169709   3 H  s                48     -0.163441  10 C  pz        
+    38      0.159472   9 H  s                43     -0.153233  10 C  py        
+    21      0.151018   4 H  s                49     -0.142766  11 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.697424D-01
+              MO Center= -2.6D-01, -4.8D-01,  2.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.210441   1 C  py               23     -0.195429   5 H  s         
+    24     -0.183849   5 H  s                27     -0.179166   6 C  px        
+     8      0.170079   1 C  py               42      0.168975  10 C  px        
+     3     -0.150071   1 C  px                5     -0.144940   1 C  pz        
+    36     -0.140067   8 H  s                37     -0.137287   8 H  s         
+
+ Vector   14  Occ=2.000000D+00  E=-3.625006D-01
+              MO Center=  1.9D-01,  4.5D-01, -2.0D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.256273  10 C  px               12     -0.231337   2 C  px        
+    46      0.214257  10 C  px                3      0.179195   1 C  px        
+    27      0.168031   6 C  px               51      0.168241  12 H  s         
+    52      0.163992  12 H  s                16     -0.144305   2 C  px        
+    50     -0.144391  11 H  s                 7      0.137664   1 C  px        
+
+ Vector   15  Occ=2.000000D+00  E=-3.338563D-01
+              MO Center=  2.9D-01, -2.1D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.243380   2 C  py               43     -0.215536  10 C  py        
+     3     -0.185522   1 C  px               17      0.167815   2 C  py        
+    47     -0.166296  10 C  py                4     -0.159434   1 C  py        
+    35      0.160139   7 H  s                44      0.157030  10 C  pz        
+    28     -0.150821   6 C  py               37     -0.146940   8 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.410643D-01
+              MO Center=  6.0D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.331504   6 C  pz               29      0.305198   6 C  pz        
+    18      0.277997   2 C  pz               14      0.268737   2 C  pz        
+    32      0.180352   6 C  py               28      0.169306   6 C  py        
+    13      0.144749   2 C  py               17      0.142210   2 C  py        
+    39      0.131981   9 H  s                20      0.128181   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.656377D-02
+              MO Center=  5.2D-01, -3.5D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.554779   6 C  pz               18      0.528462   2 C  pz        
+    14      0.324337   2 C  pz               20      0.325350   3 H  s         
+    32     -0.311727   6 C  py               17      0.304005   2 C  py        
+    39      0.299064   9 H  s                29     -0.292890   6 C  pz        
+    22     -0.216383   4 H  s                50     -0.202032  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.191120D-01
+              MO Center= -2.2D-01,  5.3D-02, -1.3D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.252030   1 C  s                45      1.218515  10 C  s         
+    52     -0.668772  12 H  s                22     -0.663922   4 H  s         
+    24     -0.655976   5 H  s                30      0.645494   6 C  s         
+    50     -0.638340  11 H  s                20     -0.627541   3 H  s         
+    39     -0.628439   9 H  s                37     -0.543154   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.571753D-01
+              MO Center= -8.5D-02,  2.1D-01, -1.3D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.861746  12 H  s                46     -0.801211  10 C  px        
+    24      0.749755   5 H  s                50     -0.690147  11 H  s         
+    22     -0.652471   4 H  s                39     -0.638221   9 H  s         
+    37      0.571007   8 H  s                20     -0.515925   3 H  s         
+     8      0.485998   1 C  py                7     -0.437422   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.679835D-01
+              MO Center=  5.0D-01, -5.6D-01,  4.3D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.041545   7 H  s                37     -0.887830   8 H  s         
+    32      0.680256   6 C  py               24      0.665858   5 H  s         
+     8      0.582999   1 C  py                6      0.456259   1 C  s         
+    45     -0.443602  10 C  s                52     -0.436255  12 H  s         
+    22     -0.420680   4 H  s                50      0.413244  11 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.837250D-01
+              MO Center= -6.7D-01,  6.9D-02, -3.1D-01, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.746218   1 C  s                45     -1.567159  10 C  s         
+    20     -0.836066   3 H  s                24     -0.833083   5 H  s         
+    39      0.799623   9 H  s                22     -0.755462   4 H  s         
+    50      0.722941  11 H  s                52      0.708307  12 H  s         
+     7     -0.283739   1 C  px               47     -0.251716  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.900895D-01
+              MO Center=  3.2D-01, -1.8D-01, -1.2D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.267090   6 C  s                39      0.842138   9 H  s         
+    37     -0.816525   8 H  s                35     -0.756020   7 H  s         
+    45     -0.735145  10 C  s                20      0.612598   3 H  s         
+    22     -0.588239   4 H  s                50     -0.539831  11 H  s         
+    52      0.538474  12 H  s                48      0.518665  10 C  pz        
+
+ Vector   23  Occ=0.000000D+00  E= 2.002653D-01
+              MO Center= -1.0D-01, -2.5D-01,  2.1D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.294470   6 C  s                22      0.823138   4 H  s         
+    35     -0.808062   7 H  s                20     -0.798568   3 H  s         
+     9     -0.789395   1 C  pz               37     -0.667820   8 H  s         
+    45     -0.650716  10 C  s                50      0.629681  11 H  s         
+    52      0.526439  12 H  s                48     -0.518452  10 C  pz        
+
+ Vector   24  Occ=0.000000D+00  E= 2.065619D-01
+              MO Center= -7.5D-01,  4.2D-01, -5.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.057660   9 H  s                50      1.059265  11 H  s         
+    20      0.978109   3 H  s                22     -0.824632   4 H  s         
+    48     -0.828581  10 C  pz                9      0.761484   1 C  pz        
+    47     -0.568086  10 C  py                8      0.347108   1 C  py        
+    52      0.258958  12 H  s                45     -0.247552  10 C  s         
+
+ Vector   25  Occ=0.000000D+00  E= 2.353100D-01
+              MO Center=  2.3D-01, -1.2D-01,  1.8D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.043076  12 H  s                24      1.036594   5 H  s         
+    46      0.837649  10 C  px               35     -0.774105   7 H  s         
+    37      0.717631   8 H  s                 8      0.671887   1 C  py        
+    22     -0.613370   4 H  s                50      0.558967  11 H  s         
+    45      0.514025  10 C  s                32     -0.475542   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.531998D-01
+              MO Center= -2.5D-01, -2.7D-02, -9.7D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.863481   2 C  s                 6     -1.124221   1 C  s         
+    45     -1.061743  10 C  s                 7     -0.989915   1 C  px        
+    47      0.949025  10 C  py               30     -0.727278   6 C  s         
+    16     -0.604750   2 C  px                8     -0.533092   1 C  py        
+    48     -0.417484  10 C  pz               18     -0.361089   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.456352D-01
+              MO Center=  2.8D-01, -1.5D-01,  1.0D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.794586   2 C  py               16      1.319287   2 C  px        
+     7      1.285134   1 C  px               32     -1.190569   6 C  py        
+    45     -1.171641  10 C  s                37      1.142011   8 H  s         
+    47      1.132362  10 C  py                6      1.117653   1 C  s         
+    35     -1.090054   7 H  s                18     -0.784100   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.333364D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.904483   6 C  s                16     -2.596707   2 C  px        
+    31     -2.421124   6 C  px               15     -2.322709   2 C  s         
+    17      1.243700   2 C  py               32      1.181262   6 C  py        
+    18     -1.166169   2 C  pz               33     -1.008139   6 C  pz        
+     8     -0.854861   1 C  py               46      0.815588  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.500958D-01
+              MO Center= -3.9D-01,  8.3D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.590057  10 C  px                8      0.562947   1 C  py        
+    42      0.457483  10 C  px                4     -0.446364   1 C  py        
+     9     -0.374348   1 C  pz               23      0.368738   5 H  s         
+    51      0.354076  12 H  s                47     -0.321958  10 C  py        
+    27     -0.310807   6 C  px               15     -0.287441   2 C  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.903584D-01
+              MO Center= -3.3D-01, -5.2D-01,  1.6D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.062678   1 C  px                3     -0.693611   1 C  px        
+    16      0.592380   2 C  px               32     -0.587053   6 C  py        
+    46     -0.453637  10 C  px               31     -0.409109   6 C  px        
+    48     -0.362814  10 C  pz                6      0.340677   1 C  s         
+    27      0.304436   6 C  px               47      0.300605  10 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.025006D-01
+              MO Center=  3.8D-01, -4.9D-02,  3.1D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.800386  10 C  py               29     -0.595146   6 C  pz        
+     9      0.567153   1 C  pz               33      0.531597   6 C  pz        
+    43     -0.445146  10 C  py               14     -0.390833   2 C  pz        
+    17      0.363826   2 C  py               16     -0.354425   2 C  px        
+    49     -0.283374  11 H  s                 5     -0.266439   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.156337D-01
+              MO Center=  1.6D-01,  2.1D-01, -3.8D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.711052  10 C  py               16      0.705188   2 C  px        
+    48      0.669468  10 C  pz               15     -0.611124   2 C  s         
+     8      0.607463   1 C  py                7      0.500600   1 C  px        
+    43      0.501756  10 C  py               44     -0.475347  10 C  pz        
+    30     -0.432485   6 C  s                18      0.424806   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.677448D-01
+              MO Center= -3.5D-01,  1.3D-01, -8.8D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.911068  10 C  pz                9     -0.795763   1 C  pz        
+     8     -0.574270   1 C  py               44     -0.565849  10 C  pz        
+    47      0.556037  10 C  py                5      0.479528   1 C  pz        
+    19     -0.346272   3 H  s                38      0.341830   9 H  s         
+     4      0.331328   1 C  py               21      0.307827   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.136592D-01
+              MO Center=  6.5D-01, -2.9D-01,  3.5D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.753327   6 C  pz               29     -0.664664   6 C  pz        
+    32      0.514997   6 C  py               17     -0.488754   2 C  py        
+    28     -0.457325   6 C  py               16      0.426299   2 C  px        
+    48     -0.399193  10 C  pz               30     -0.375607   6 C  s         
+    14      0.336324   2 C  pz                9     -0.286360   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.424858D-01
+              MO Center=  3.0D-01, -1.4D-01,  1.5D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.874868   2 C  py               16      0.716676   2 C  px        
+    47      0.693989  10 C  py               13     -0.644653   2 C  py        
+     8      0.506702   1 C  py               48     -0.508039  10 C  pz        
+    34      0.481165   7 H  s                 7      0.464612   1 C  px        
+    30     -0.391247   6 C  s                51     -0.361038  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.512156D-01
+              MO Center=  9.6D-01, -5.2D-01,  5.0D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.650659   8 H  s                 7      0.643304   1 C  px        
+    12     -0.559991   2 C  px               31      0.535848   6 C  px        
+    30      0.504672   6 C  s                34     -0.463606   7 H  s         
+    27     -0.435033   6 C  px               17      0.432823   2 C  py        
+    16      0.387815   2 C  px               46      0.368525  10 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.870330D-01
+              MO Center= -7.7D-02, -1.8D-01,  1.4D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.527869   2 C  pz               16      1.198350   2 C  px        
+    30     -1.069286   6 C  s                 9     -1.051068   1 C  pz        
+    46     -0.761171  10 C  px               45      0.741380  10 C  s         
+     6      0.640789   1 C  s                14     -0.594485   2 C  pz        
+    48     -0.486014  10 C  pz               20     -0.474796   3 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.343294D-01
+              MO Center= -1.7D-01, -1.8D-02, -8.7D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.192963   2 C  px                8      1.179990   1 C  py        
+    17     -1.062700   2 C  py               48      0.967764  10 C  pz        
+    30     -0.877319   6 C  s                46     -0.862479  10 C  px        
+     9      0.736368   1 C  pz               22     -0.712745   4 H  s         
+    50     -0.707227  11 H  s                47      0.703649  10 C  py        
+
+ Vector   39  Occ=0.000000D+00  E= 9.747960D-01
+              MO Center= -6.1D-01,  8.0D-02, -3.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.945982   2 C  px               30     -0.802762   6 C  s         
+    18      0.636074   2 C  pz               19      0.520015   3 H  s         
+     8      0.497948   1 C  py               38      0.492996   9 H  s         
+    20     -0.485329   3 H  s                17     -0.482533   2 C  py        
+    21      0.479524   4 H  s                49      0.461446  11 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.942754D-01
+              MO Center=  1.7D-01,  3.2D-03, -4.3D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.384382  10 C  px               17     -1.032221   2 C  py        
+    16     -0.876512   2 C  px               52     -0.858812  12 H  s         
+     8      0.812094   1 C  py                9     -0.774473   1 C  pz        
+     6     -0.759451   1 C  s                24      0.735498   5 H  s         
+    37     -0.700527   8 H  s                35      0.680520   7 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042347D+00
+              MO Center= -6.0D-01,  2.5D-02, -3.1D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.801314   3 H  s                18      0.695974   2 C  pz        
+    19     -0.620940   3 H  s                39      0.566113   9 H  s         
+    50     -0.561819  11 H  s                21      0.508034   4 H  s         
+    38     -0.503761   9 H  s                49      0.496934  11 H  s         
+    37     -0.486238   8 H  s                22     -0.479390   4 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.054897D+00
+              MO Center=  6.9D-01, -4.7D-01,  4.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.399300   6 C  py               35      1.247162   7 H  s         
+    37     -1.220522   8 H  s                31      0.865271   6 C  px        
+    46     -0.784977  10 C  px               22      0.736491   4 H  s         
+    28     -0.693730   6 C  py                8     -0.587997   1 C  py        
+    52      0.551004  12 H  s                33     -0.547655   6 C  pz        
+
+ Vector   43  Occ=0.000000D+00  E= 1.081491D+00
+              MO Center= -6.6D-01,  3.4D-01, -7.5D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.108011   9 H  s                20     -0.960185   3 H  s         
+    50     -0.823084  11 H  s                22      0.757220   4 H  s         
+    38     -0.716454   9 H  s                19      0.571138   3 H  s         
+     9     -0.521676   1 C  pz               48      0.515140  10 C  pz        
+    49      0.488185  11 H  s                44     -0.435068  10 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.088873D+00
+              MO Center= -3.4D-01, -2.7D-01,  1.9D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.842966   5 H  s                24     -0.647836   5 H  s         
+    51     -0.621817  12 H  s                32     -0.606100   6 C  py        
+    31     -0.497454   6 C  px               46      0.499199  10 C  px        
+    17     -0.458509   2 C  py               49      0.423943  11 H  s         
+    16     -0.416267   2 C  px               21     -0.401465   4 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.114412D+00
+              MO Center=  3.1D-01, -9.0D-02,  9.8D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.953625   5 H  s                52      0.854159  12 H  s         
+    51     -0.797634  12 H  s                23     -0.683740   5 H  s         
+    35     -0.626308   7 H  s                37     -0.596095   8 H  s         
+    31      0.580229   6 C  px               30      0.482557   6 C  s         
+     6     -0.454604   1 C  s                27     -0.386838   6 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.148222D+00
+              MO Center= -4.4D-01,  4.4D-01, -4.1D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.932539  10 C  py               52     -0.917342  12 H  s         
+    24      0.692437   5 H  s                 8      0.671807   1 C  py        
+    46      0.605893  10 C  px                6     -0.583485   1 C  s         
+    50     -0.577595  11 H  s                49      0.518845  11 H  s         
+    38      0.515767   9 H  s                39     -0.473003   9 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.165052D+00
+              MO Center=  1.2D-01, -2.6D-01,  2.3D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.699871   2 C  px               30     -1.637336   6 C  s         
+    31      1.416323   6 C  px               17     -1.364248   2 C  py        
+    18      1.227616   2 C  pz               45      0.782452  10 C  s         
+    35     -0.739374   7 H  s                 8      0.687377   1 C  py        
+    37     -0.679653   8 H  s                15      0.675509   2 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.427216D+00
+              MO Center=  4.9D-01, -3.3D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.315353   6 C  s                26     -1.257129   6 C  s         
+    11     -0.927109   2 C  s                15      0.888962   2 C  s         
+    16     -0.831082   2 C  px               37     -0.624358   8 H  s         
+    35     -0.597042   7 H  s                45      0.547867  10 C  s         
+     2     -0.544423   1 C  s                41     -0.537641  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.514953D+00
+              MO Center=  6.5D-01, -4.4D-01,  3.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.085752   2 C  py               32     -2.256417   6 C  py        
+    16      2.229040   2 C  px               45     -1.553537  10 C  s         
+    31     -1.417633   6 C  px               18     -1.338935   2 C  pz        
+     6      1.305833   1 C  s                33      1.023484   6 C  pz        
+     7      0.831505   1 C  px               35     -0.810402   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.749381D+00
+              MO Center=  4.4D-01, -2.5D-01,  1.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.672740   6 C  s                 6     -2.117287   1 C  s         
+    16     -1.822181   2 C  px               45     -1.783104  10 C  s         
+    15     -1.711814   2 C  s                26     -1.294505   6 C  s         
+    41      0.969164  10 C  s                 2      0.958398   1 C  s         
+    31     -0.851595   6 C  px               32      0.699624   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.907357D+00
+              MO Center=  9.8D-02, -3.2D-02,  3.3D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.035494   2 C  s                45     -2.870285  10 C  s         
+     6     -2.409612   1 C  s                30     -2.289345   6 C  s         
+    11     -1.642704   2 C  s                41      1.015470  10 C  s         
+     2      0.844236   1 C  s                31      0.610844   6 C  px        
+     7     -0.571711   1 C  px               47      0.520465  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.040158D+00
+              MO Center= -5.7D-01,  1.1D-01, -2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.196858   1 C  s                45     -3.895989  10 C  s         
+    17      2.177668   2 C  py               16      1.630047   2 C  px        
+     2     -1.542120   1 C  s                41      1.451288  10 C  s         
+    18     -0.905675   2 C  pz               32     -0.823985   6 C  py        
+     7      0.777053   1 C  px               47      0.739089  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16325636 y =  -0.23504773 z =   0.10711998
+
+ moments of inertia (a.u.)
+ ------------------
+         211.091003188632         -22.755755088570         -22.407678864328
+         -22.755755088570         249.677710458684          76.127312629747
+         -22.407678864328          76.127312629747         340.870941840765
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.158023     -2.128775     -2.128775      4.099526
+     1   0 1 0      0.046593      3.557685      3.557685     -7.068777
+     1   0 0 1     -0.122072     -1.373915     -1.373915      2.625759
+
+     2   2 0 0    -19.100148    -71.374108    -71.374108    123.648068
+     2   1 1 0      0.317710     -7.010989     -7.010989     14.339688
+     2   1 0 1      0.084656     -6.808529     -6.808529     13.701713
+     2   0 2 0    -19.406649    -60.338181    -60.338181    101.269712
+     2   0 1 1     -0.659687     23.922992     23.922992    -48.505672
+     2   0 0 2    -20.483206    -31.175126    -31.175126     41.867045
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.258102  -1.550675   0.367779   -0.000012   0.000749  -0.001076
+   2 C       0.307343  -0.285929   0.266158   -0.000686   0.000984   0.000398
+   3 H      -2.875563  -2.071863  -1.548262   -0.000815  -0.000304  -0.000546
+   4 H      -3.693202  -0.264276   1.132802   -0.000372   0.000004  -0.001166
+   5 H      -2.201218  -3.261667   1.519595    0.000815   0.001175  -0.001004
+   6 C       2.419728  -1.313841   1.165563   -0.000346   0.000367  -0.002770
+   7 H       2.422468  -3.104088   2.154598   -0.000733   0.002096  -0.000890
+   8 H       4.222355  -0.367615   0.912178   -0.000899   0.001092  -0.002198
+   9 H       0.003764   1.563785  -3.192153    0.003050  -0.008921   0.004336
+  10 C       0.374460   2.133605  -1.235232   -0.000320   0.000408   0.001928
+  11 H      -1.061699   3.482819  -0.587076    0.001007   0.001485   0.003032
+  12 H       2.222051   3.055165  -1.151535   -0.000687   0.000866  -0.000044
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ neb: finished bead                     3
+ neb: final energy  -156.37133478965978     
+ neb: running bead                     4
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:    124.5
+   Time prior to 1st pass:    124.5
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3723211486 -2.76D+02  5.09D-05  5.59D-06   124.6
+ d= 0,ls=0.0,diis     2   -156.3723220528 -9.04D-07  1.09D-05  1.30D-07   124.6
+ d= 0,ls=0.0,diis     3   -156.3723220546 -1.73D-09  5.57D-06  1.46D-07   124.7
+
+
+         Total DFT energy =     -156.372322054559
+      One electron energy =     -444.930084037397
+           Coulomb energy =      193.734088549588
+    Exchange-Corr. energy =      -24.594253066697
+ Nuclear repulsion energy =      119.417926499946
+
+ Numeric. integr. density =       31.999998855548
+
+     Total iterative time =      0.1s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012933D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.3D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985508   2 C  s                11      0.110028   2 C  s         
+    15     -0.095164   2 C  s                30      0.033038   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011314D+01
+              MO Center= -1.1D+00, -7.5D-01,  1.6D-01, r^2= 2.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.967681   1 C  s                40     -0.190545  10 C  s         
+     2      0.110902   1 C  s                 6     -0.094526   1 C  s         
+    45      0.026304  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011177D+01
+              MO Center=  1.5D-01,  1.1D+00, -6.3D-01, r^2= 2.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.967437  10 C  s                 1      0.189358   1 C  s         
+    41      0.109965  10 C  s                45     -0.090819  10 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010098D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.2D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985105   6 C  s                26      0.106462   6 C  s         
+    30     -0.080997   6 C  s                15      0.025212   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.038842D-01
+              MO Center=  1.2D-01, -1.3D-01,  6.0D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.333468   2 C  s                45      0.240870  10 C  s         
+     6      0.238248   1 C  s                30      0.197136   6 C  s         
+    11      0.171454   2 C  s                10     -0.162094   2 C  s         
+    26      0.112883   6 C  s                25     -0.102207   6 C  s         
+    40     -0.101015  10 C  s                41      0.100437  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.904021D-01
+              MO Center= -5.3D-01, -8.6D-03, -1.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.493205   1 C  s                45     -0.426608  10 C  s         
+     1     -0.161615   1 C  s                 2      0.152870   1 C  s         
+    40      0.139515  10 C  s                41     -0.131414  10 C  s         
+    13     -0.100980   2 C  py               23      0.098041   5 H  s         
+    12     -0.095091   2 C  px               19      0.091728   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.787351D-01
+              MO Center=  4.7D-01, -1.4D-01,  1.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.415517   6 C  s                45     -0.340472  10 C  s         
+     6     -0.236585   1 C  s                26      0.172403   6 C  s         
+    25     -0.163626   6 C  s                12      0.154099   2 C  px        
+    40      0.111002  10 C  s                41     -0.106352  10 C  s         
+    34      0.095833   7 H  s                36      0.093329   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.203301D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.465326   2 C  s                30     -0.282688   6 C  s         
+     6     -0.187920   1 C  s                45     -0.187099  10 C  s         
+    27     -0.179081   6 C  px                3      0.141992   1 C  px        
+    43     -0.140089  10 C  py               11      0.138530   2 C  s         
+    10     -0.134449   2 C  s                34     -0.127262   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.514261D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.225312   6 C  py                3     -0.173777   1 C  px        
+    34     -0.154386   7 H  s                13      0.150555   2 C  py        
+    32      0.144615   6 C  py               12      0.134313   2 C  px        
+    36      0.133875   8 H  s                42      0.129763  10 C  px        
+    35     -0.123759   7 H  s                27      0.121589   6 C  px        
+
+ Vector   10  Occ=2.000000D+00  E=-4.440384D-01
+              MO Center=  1.4D-01, -2.0D-01,  1.3D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.197330   1 C  py               27      0.196497   6 C  px        
+    12     -0.177267   2 C  px               42     -0.176844  10 C  px        
+    23     -0.155450   5 H  s                51     -0.144844  12 H  s         
+     8      0.141424   1 C  py               46     -0.130134  10 C  px        
+    43     -0.127452  10 C  py               30      0.125968   6 C  s         
+
+ Vector   11  Occ=2.000000D+00  E=-4.311800D-01
+              MO Center= -5.3D-01,  2.1D-01, -3.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.213774  10 C  pz                5      0.200094   1 C  pz        
+    48      0.157355  10 C  pz               38     -0.151114   9 H  s         
+     9      0.146574   1 C  pz               39     -0.137899   9 H  s         
+    19     -0.136779   3 H  s                 4      0.132975   1 C  py        
+    43      0.133107  10 C  py               14      0.131616   2 C  pz        
+
+ Vector   12  Occ=2.000000D+00  E=-3.848703D-01
+              MO Center= -7.4D-01,  1.7D-01, -4.0D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.252269   1 C  pz               44     -0.220309  10 C  pz        
+     9      0.201775   1 C  pz               19     -0.175851   3 H  s         
+    48     -0.175255  10 C  pz               38      0.169441   9 H  s         
+    20     -0.160344   3 H  s                43     -0.155808  10 C  py        
+    39      0.152095   9 H  s                21      0.150980   4 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.692744D-01
+              MO Center= -1.2D-01, -2.8D-01,  1.6D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.212590  10 C  px                4      0.207900   1 C  py        
+    23     -0.186711   5 H  s                24     -0.176532   5 H  s         
+     8      0.165818   1 C  py               46      0.165182  10 C  px        
+    51      0.151600  12 H  s                27     -0.146740   6 C  px        
+    52      0.142897  12 H  s                 5     -0.137326   1 C  pz        
+
+ Vector   14  Occ=2.000000D+00  E=-3.645925D-01
+              MO Center=  6.7D-02,  2.3D-01, -1.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.233061   2 C  px               42     -0.221028  10 C  px        
+     3     -0.191923   1 C  px               27     -0.190176   6 C  px        
+    46     -0.186488  10 C  px                7     -0.147522   1 C  px        
+    16      0.145844   2 C  px               51     -0.138852  12 H  s         
+    50      0.137458  11 H  s                52     -0.133101  12 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.339333D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.233250   2 C  py               43     -0.213832  10 C  py        
+     3     -0.195475   1 C  px               47     -0.166088  10 C  py        
+    17      0.160581   2 C  py                4     -0.157577   1 C  py        
+    35      0.155846   7 H  s                37     -0.151992   8 H  s         
+     7     -0.149877   1 C  px               12      0.149524   2 C  px        
+
+ Vector   16  Occ=2.000000D+00  E=-2.412549D-01
+              MO Center=  6.0D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.332715   6 C  pz               29      0.306252   6 C  pz        
+    18      0.274128   2 C  pz               14      0.265148   2 C  pz        
+    32      0.177478   6 C  py               28      0.165952   6 C  py        
+    13      0.151653   2 C  py               17      0.147863   2 C  py        
+    39      0.130594   9 H  s                20      0.128599   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.564394D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.556699   6 C  pz               18      0.522121   2 C  pz        
+    14      0.322053   2 C  pz               17      0.309362   2 C  py        
+    20      0.307582   3 H  s                32     -0.304548   6 C  py        
+    39      0.302596   9 H  s                29     -0.295160   6 C  pz        
+    22     -0.222455   4 H  s                50     -0.206715  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.198155D-01
+              MO Center= -2.1D-01,  5.3D-02, -1.2D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.255706   1 C  s                45      1.224464  10 C  s         
+    52     -0.684759  12 H  s                24     -0.664346   5 H  s         
+    22     -0.659048   4 H  s                30      0.648328   6 C  s         
+    50     -0.640348  11 H  s                20     -0.628166   3 H  s         
+    39     -0.615778   9 H  s                37     -0.545431   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.582626D-01
+              MO Center= -1.0D-01,  2.4D-01, -1.4D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.863051  12 H  s                46      0.807713  10 C  px        
+    24     -0.732384   5 H  s                50      0.706263  11 H  s         
+    22      0.672923   4 H  s                39      0.631812   9 H  s         
+    37     -0.582053   8 H  s                20      0.530316   3 H  s         
+     8     -0.488001   1 C  py                7      0.447432   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.672125D-01
+              MO Center=  4.7D-01, -5.7D-01,  4.2D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.053238   7 H  s                37     -0.856012   8 H  s         
+    32      0.677039   6 C  py               24      0.623350   5 H  s         
+     8      0.556496   1 C  py                6      0.530943   1 C  s         
+    45     -0.524842  10 C  s                22     -0.444564   4 H  s         
+    50      0.415591  11 H  s                20     -0.394180   3 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.837106D-01
+              MO Center= -6.2D-01,  3.8D-02, -3.0D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.711264   1 C  s                45     -1.559660  10 C  s         
+    24     -0.890644   5 H  s                20     -0.825449   3 H  s         
+    39      0.791919   9 H  s                52      0.726128  12 H  s         
+    50      0.709638  11 H  s                22     -0.694754   4 H  s         
+    37      0.291202   8 H  s                 7     -0.282599   1 C  px        
+
+ Vector   22  Occ=0.000000D+00  E= 1.899563D-01
+              MO Center=  4.8D-01, -2.5D-01, -4.3D-02, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.376195   6 C  s                37     -0.869213   8 H  s         
+    35     -0.825412   7 H  s                45     -0.817077  10 C  s         
+    39      0.804410   9 H  s                52      0.579333  12 H  s         
+    20      0.553404   3 H  s                22     -0.541579   4 H  s         
+    24      0.517425   5 H  s                 6     -0.469953   1 C  s         
+
+ Vector   23  Occ=0.000000D+00  E= 2.004912D-01
+              MO Center= -3.4D-01, -3.1D-01,  1.5D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.169439   6 C  s                20     -0.916393   3 H  s         
+    22      0.889639   4 H  s                 9     -0.876308   1 C  pz        
+    35     -0.740327   7 H  s                50      0.617277  11 H  s         
+    37     -0.581452   8 H  s                45     -0.539880  10 C  s         
+    48     -0.507198  10 C  pz               24      0.460416   5 H  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.054793D-01
+              MO Center= -6.8D-01,  5.4D-01, -5.7D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50     -1.106985  11 H  s                39      1.080203   9 H  s         
+    20     -0.889978   3 H  s                48      0.847749  10 C  pz        
+    22      0.804062   4 H  s                 9     -0.688167   1 C  pz        
+    47      0.601675  10 C  py                8     -0.361196   1 C  py        
+    30     -0.289891   6 C  s                35      0.255801   7 H  s         
+
+ Vector   25  Occ=0.000000D+00  E= 2.350263D-01
+              MO Center=  2.4D-01, -6.0D-02,  1.4D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.073407  12 H  s                24      1.012025   5 H  s         
+    46      0.856105  10 C  px               37      0.748393   8 H  s         
+    35     -0.720312   7 H  s                 8      0.659115   1 C  py        
+    22     -0.619551   4 H  s                50      0.546329  11 H  s         
+    32     -0.468847   6 C  py                7     -0.450220   1 C  px        
+
+ Vector   26  Occ=0.000000D+00  E= 2.508848D-01
+              MO Center= -2.5D-01, -1.6D-02, -9.5D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.854077   2 C  s                 6     -1.140314   1 C  s         
+    45     -1.038520  10 C  s                 7     -0.971968   1 C  px        
+    47      0.920588  10 C  py               30     -0.710381   6 C  s         
+    16     -0.602393   2 C  px                8     -0.545061   1 C  py        
+    48     -0.470311  10 C  pz               18     -0.353132   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.454048D-01
+              MO Center=  2.7D-01, -1.7D-01,  1.1D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.796858   2 C  py                7      1.293409   1 C  px        
+    16      1.285730   2 C  px               32     -1.164588   6 C  py        
+    37      1.131215   8 H  s                45     -1.129566  10 C  s         
+     6      1.116903   1 C  s                47      1.121899  10 C  py        
+    35     -1.083788   7 H  s                18     -0.791405   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.339132D-01
+              MO Center=  1.0D+00, -5.9D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.881471   6 C  s                16     -2.595337   2 C  px        
+    31     -2.405117   6 C  px               15     -2.322288   2 C  s         
+    17      1.216599   2 C  py               32      1.194944   6 C  py        
+    18     -1.182297   2 C  pz               33     -1.043990   6 C  pz        
+     8     -0.856182   1 C  py               46      0.812784  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.495595D-01
+              MO Center= -3.8D-01,  7.6D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.597706  10 C  px                8      0.559808   1 C  py        
+    42      0.458914  10 C  px                4     -0.441762   1 C  py        
+     9     -0.377325   1 C  pz               23      0.370656   5 H  s         
+    51      0.353451  12 H  s                27     -0.315230   6 C  px        
+    47     -0.294287  10 C  py                5      0.273524   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.905966D-01
+              MO Center= -2.5D-01, -4.3D-01,  1.3D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.030563   1 C  px                3     -0.669088   1 C  px        
+    32     -0.608798   6 C  py               16      0.521305   2 C  px        
+    46     -0.453560  10 C  px               47      0.412560  10 C  py        
+    31     -0.408149   6 C  px               48     -0.370974  10 C  pz        
+     6      0.310469   1 C  s                34     -0.305915   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.008008D-01
+              MO Center=  3.4D-01, -9.2D-02,  4.1D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.753029  10 C  py               29     -0.584243   6 C  pz        
+     9      0.564921   1 C  pz               33      0.501206   6 C  pz        
+    43     -0.426791  10 C  py               16     -0.407769   2 C  px        
+    14     -0.395003   2 C  pz               17      0.332633   2 C  py        
+    15      0.278243   2 C  s                49     -0.271591  11 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.133265D-01
+              MO Center=  1.4D-01,  2.0D-01, -3.5D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.724100  10 C  py               16      0.708454   2 C  px        
+    48      0.681877  10 C  pz               15     -0.649390   2 C  s         
+     8      0.607586   1 C  py                7      0.518013   1 C  px        
+    43      0.496580  10 C  py               44     -0.465508  10 C  pz        
+    18      0.439584   2 C  pz               30     -0.432039   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.678175D-01
+              MO Center= -3.8D-01,  1.1D-01, -8.7D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.893944  10 C  pz                9      0.842751   1 C  pz        
+     8      0.563901   1 C  py               44      0.546299  10 C  pz        
+    47     -0.510602  10 C  py                5     -0.497868   1 C  pz        
+    19      0.345506   3 H  s                38     -0.344621   9 H  s         
+     4     -0.337957   1 C  py               21     -0.303918   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.119744D-01
+              MO Center=  6.8D-01, -3.4D-01,  3.8D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.794260   6 C  pz               29     -0.700670   6 C  pz        
+    32      0.498524   6 C  py               28     -0.443982   6 C  py        
+    17     -0.413335   2 C  py               16      0.361265   2 C  px        
+    14      0.346983   2 C  pz               48     -0.335920  10 C  pz        
+    18     -0.292439   2 C  pz               30     -0.281036   6 C  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.410811D-01
+              MO Center=  1.8D-01, -1.8D-01,  1.3D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.990238   2 C  py               47      0.757843  10 C  py        
+    13     -0.647497   2 C  py               16      0.621830   2 C  px        
+     7      0.584788   1 C  px               48     -0.511295  10 C  pz        
+     8      0.477415   1 C  py               34      0.458011   7 H  s         
+    23      0.365985   5 H  s                18     -0.362420   2 C  pz        
+
+ Vector   36  Occ=0.000000D+00  E= 8.508194D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.4D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.662186   8 H  s                31     -0.607834   6 C  px        
+     7     -0.597722   1 C  px               12      0.532293   2 C  px        
+    34      0.510996   7 H  s                30     -0.505811   6 C  s         
+    27      0.455249   6 C  px               46     -0.360730  10 C  px        
+    16     -0.344066   2 C  px               17     -0.324040   2 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.924597D-01
+              MO Center= -6.5D-02, -6.1D-02,  7.1D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.481246   2 C  pz               16      1.338712   2 C  px        
+    30     -1.156013   6 C  s                 9     -1.055028   1 C  pz        
+    46     -0.806927  10 C  px               45      0.719615  10 C  s         
+     6      0.693201   1 C  s                48     -0.643402  10 C  pz        
+    14     -0.554579   2 C  pz               24      0.497506   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.353317D-01
+              MO Center= -1.5D-01, -5.7D-03, -1.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.179139   2 C  px                8      1.145800   1 C  py        
+    17     -1.016478   2 C  py               48      0.953762  10 C  pz        
+    46     -0.886093  10 C  px               30     -0.846270   6 C  s         
+     9      0.757588   1 C  pz               50     -0.710137  11 H  s         
+    22     -0.706433   4 H  s                47      0.701613  10 C  py        
+
+ Vector   39  Occ=0.000000D+00  E= 9.737734D-01
+              MO Center= -5.7D-01,  1.3D-01, -3.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.960529   2 C  px               30     -0.793128   6 C  s         
+    18      0.589191   2 C  pz               19      0.503652   3 H  s         
+    38      0.497874   9 H  s                 8      0.487826   1 C  py        
+    21      0.481045   4 H  s                17     -0.473569   2 C  py        
+    46     -0.471046  10 C  px               49      0.473299  11 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.945529D-01
+              MO Center=  1.4D-01, -7.6D-02, -6.7D-03, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.336896  10 C  px               17     -1.042413   2 C  py        
+     8      0.863058   1 C  py               16     -0.821099   2 C  px        
+    52     -0.815916  12 H  s                 9     -0.769432   1 C  pz        
+    24      0.760519   5 H  s                 6     -0.732949   1 C  s         
+    35      0.701537   7 H  s                37     -0.701547   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042381D+00
+              MO Center= -5.8D-01,  1.1D-01, -3.6D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.759768   3 H  s                18      0.693032   2 C  pz        
+    39      0.616620   9 H  s                19     -0.596513   3 H  s         
+    50     -0.597244  11 H  s                38     -0.547855   9 H  s         
+    49      0.511618  11 H  s                21      0.501840   4 H  s         
+    22     -0.474987   4 H  s                37     -0.434055   8 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.053819D+00
+              MO Center=  7.3D-01, -4.8D-01,  4.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.411713   6 C  py               35      1.264989   7 H  s         
+    37     -1.214733   8 H  s                31      0.847484   6 C  px        
+    46     -0.776380  10 C  px               28     -0.703276   6 C  py        
+    22      0.699033   4 H  s                 8     -0.584275   1 C  py        
+    33     -0.552499   6 C  pz               52      0.543241  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.079151D+00
+              MO Center= -7.9D-01,  2.9D-01, -7.1D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.063889   9 H  s                20      1.006548   3 H  s         
+    50      0.849304  11 H  s                22     -0.809164   4 H  s         
+    38      0.679109   9 H  s                19     -0.609215   3 H  s         
+     9      0.557265   1 C  pz               48     -0.523611  10 C  pz        
+    49     -0.495542  11 H  s                21      0.466274   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.088701D+00
+              MO Center= -2.6D-01, -2.6D-01,  1.8D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.839443   5 H  s                51     -0.653848  12 H  s         
+    24     -0.649606   5 H  s                32     -0.623310   6 C  py        
+    31     -0.505051   6 C  px               46      0.478785  10 C  px        
+    17     -0.461459   2 C  py               52      0.421143  12 H  s         
+    16     -0.417145   2 C  px                7     -0.414825   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.112657D+00
+              MO Center=  3.9D-01, -6.5D-02,  1.0D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.915237   5 H  s                52      0.909093  12 H  s         
+    51     -0.809245  12 H  s                23     -0.676817   5 H  s         
+    31      0.648356   6 C  px               37     -0.646260   8 H  s         
+    35     -0.620087   7 H  s                30      0.428937   6 C  s         
+     6     -0.415065   1 C  s                27     -0.409012   6 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.147932D+00
+              MO Center= -5.9D-01,  3.9D-01, -4.0D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.884915  12 H  s                47      0.853709  10 C  py        
+     8      0.755020   1 C  py               24      0.727180   5 H  s         
+    46      0.609449  10 C  px               45      0.553530  10 C  s         
+    50     -0.554689  11 H  s                 6     -0.548873   1 C  s         
+    49      0.510817  11 H  s                21     -0.487229   4 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.166828D+00
+              MO Center=  1.7D-01, -2.0D-01,  2.0D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.726755   2 C  px               30     -1.656684   6 C  s         
+    31      1.397683   6 C  px               17     -1.377075   2 C  py        
+    18      1.269715   2 C  pz               35     -0.719799   7 H  s         
+    45      0.720577  10 C  s                15      0.702195   2 C  s         
+    37     -0.696354   8 H  s                32     -0.673403   6 C  py        
+
+ Vector   48  Occ=0.000000D+00  E= 1.425732D+00
+              MO Center=  4.9D-01, -3.3D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.303354   6 C  s                26     -1.253537   6 C  s         
+    11     -0.928202   2 C  s                15      0.897214   2 C  s         
+    16     -0.818811   2 C  px               37     -0.622683   8 H  s         
+    35     -0.594799   7 H  s                 2     -0.540557   1 C  s         
+    41     -0.542086  10 C  s                45      0.541600  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.510974D+00
+              MO Center=  6.4D-01, -4.3D-01,  3.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.083026   2 C  py               32     -2.235243   6 C  py        
+    16      2.210551   2 C  px               45     -1.497756  10 C  s         
+    31     -1.394911   6 C  px               18     -1.330277   2 C  pz        
+     6      1.318185   1 C  s                33      0.998785   6 C  pz        
+     7      0.838888   1 C  px               35     -0.791389   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.745539D+00
+              MO Center=  4.6D-01, -2.5D-01,  1.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.697522   6 C  s                 6     -2.039602   1 C  s         
+    45     -1.813379  10 C  s                16     -1.790111   2 C  px        
+    15     -1.757047   2 C  s                26     -1.301720   6 C  s         
+    41      0.968711  10 C  s                 2      0.937054   1 C  s         
+    31     -0.869680   6 C  px               11      0.706372   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.909082D+00
+              MO Center=  6.6D-02, -5.2D-02,  3.2D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.971018   2 C  s                45     -2.809489  10 C  s         
+     6     -2.525698   1 C  s                30     -2.215262   6 C  s         
+    11     -1.633169   2 C  s                41      0.994702  10 C  s         
+     2      0.891816   1 C  s                 7     -0.586810   1 C  px        
+    31      0.577488   6 C  px               52      0.492347  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.035955D+00
+              MO Center= -5.5D-01,  1.2D-01, -2.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.144834   1 C  s                45     -3.920358  10 C  s         
+    17      2.166668   2 C  py               16      1.614872   2 C  px        
+     2     -1.530996   1 C  s                41      1.458593  10 C  s         
+    18     -0.923683   2 C  pz               32     -0.844460   6 C  py        
+     7      0.763113   1 C  px               47      0.714657  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16293128 y =  -0.23413497 z =   0.10453462
+
+ moments of inertia (a.u.)
+ ------------------
+         213.302057352751         -22.398761860865         -22.956069755815
+         -22.398761860865         250.707188308320          77.517263076863
+         -22.956069755815          77.517263076863         341.655266806045
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.156116     -2.121482     -2.121482      4.086849
+     1   0 1 0      0.050267      3.525716      3.525716     -7.001165
+     1   0 0 1     -0.126077     -1.330307     -1.330307      2.534536
+
+     2   2 0 0    -19.090339    -71.331159    -71.331159    123.571980
+     2   1 1 0      0.272418     -6.891194     -6.891194     14.054805
+     2   1 0 1      0.113898     -6.974473     -6.974473     14.062844
+     2   0 2 0    -19.374173    -60.676099    -60.676099    101.978024
+     2   0 1 1     -0.739310     24.351278     24.351278    -49.441867
+     2   0 0 2    -20.467490    -31.545330    -31.545330     42.623171
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.256708  -1.551254   0.369733   -0.000018   0.000587  -0.000091
+   2 C       0.310474  -0.291341   0.254282   -0.000674   0.000464   0.000982
+   3 H      -2.861670  -2.054420  -1.551839    0.000677   0.000568   0.000000
+   4 H      -3.690536  -0.263608   1.136944   -0.000725  -0.000090  -0.000962
+   5 H      -2.213830  -3.269411   1.514311    0.000104   0.000570  -0.000578
+   6 C       2.416534  -1.317147   1.182198   -0.000552   0.000180  -0.000445
+   7 H       2.436589  -3.121583   2.154636    0.001088   0.000096  -0.000817
+   8 H       4.225430  -0.381585   0.936211   -0.000824   0.000306  -0.001662
+   9 H      -0.016788   1.662960  -3.230743    0.001389  -0.003860   0.002190
+  10 C       0.372213   2.140052  -1.250848   -0.000287  -0.000134   0.001196
+  11 H      -1.067209   3.486402  -0.607228    0.000627   0.001038   0.000183
+  12 H       2.219784   3.058220  -1.149943   -0.000806   0.000272   0.000002
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ neb: finished bead                     4
+ neb: final energy  -156.37232205455942     
+ neb: running bead                     5
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:    124.9
+   Time prior to 1st pass:    124.9
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3726569141 -2.76D+02  3.67D-05  3.24D-06   125.0
+ d= 0,ls=0.0,diis     2   -156.3726575590 -6.45D-07  1.26D-05  1.75D-07   125.0
+ d= 0,ls=0.0,diis     3   -156.3726575505  8.54D-09  7.71D-06  2.61D-07   125.1
+
+
+         Total DFT energy =     -156.372657550497
+      One electron energy =     -444.650700420220
+           Coulomb energy =      193.591683034481
+    Exchange-Corr. energy =      -24.590257476552
+ Nuclear repulsion energy =      119.276617311795
+
+ Numeric. integr. density =       31.999994192882
+
+     Total iterative time =      0.1s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.013006D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.2D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985531   2 C  s                11      0.109967   2 C  s         
+    15     -0.094834   2 C  s                30      0.032890   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011306D+01
+              MO Center= -1.0D+00, -6.0D-01,  9.8D-02, r^2= 6.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.929344   1 C  s                40     -0.330663  10 C  s         
+     2      0.106841   1 C  s                 6     -0.091868   1 C  s         
+    41     -0.039876  10 C  s                45      0.039138  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011225D+01
+              MO Center=  3.9D-02,  9.1D-01, -5.7D-01, r^2= 6.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.928925  10 C  s                 1      0.329543   1 C  s         
+    41      0.105196  10 C  s                45     -0.085818  10 C  s         
+     2      0.035473   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010168D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985087   6 C  s                26      0.106424   6 C  s         
+    30     -0.080831   6 C  s                15      0.025107   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.030604D-01
+              MO Center=  1.1D-01, -1.3D-01,  5.9D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.333469   2 C  s                 6      0.240567   1 C  s         
+    45      0.239096  10 C  s                30      0.197953   6 C  s         
+    11      0.171509   2 C  s                10     -0.161966   2 C  s         
+    26      0.113050   6 C  s                25     -0.102382   6 C  s         
+    40     -0.100241  10 C  s                 1     -0.099623   1 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.901545D-01
+              MO Center= -5.1D-01,  2.3D-02, -1.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.487208   1 C  s                45     -0.433414  10 C  s         
+     1     -0.159725   1 C  s                 2      0.151095   1 C  s         
+    40      0.141878  10 C  s                41     -0.133787  10 C  s         
+    13     -0.101683   2 C  py               23      0.096939   5 H  s         
+    12     -0.092473   2 C  px               19      0.090649   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.787302D-01
+              MO Center=  4.6D-01, -1.6D-01,  1.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.415837   6 C  s                45     -0.333737  10 C  s         
+     6     -0.245823   1 C  s                26      0.172459   6 C  s         
+    25     -0.163579   6 C  s                12      0.155248   2 C  px        
+    40      0.108889  10 C  s                41     -0.104416  10 C  s         
+    34      0.095337   7 H  s                36      0.093719   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.207782D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.463942   2 C  s                30     -0.283086   6 C  s         
+     6     -0.188559   1 C  s                45     -0.184244  10 C  s         
+    27     -0.178842   6 C  px                3      0.140788   1 C  px        
+    43     -0.139470  10 C  py               11      0.138685   2 C  s         
+    10     -0.134464   2 C  s                34     -0.128107   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.513074D-01
+              MO Center=  4.5D-01, -2.8D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.222426   6 C  py                3     -0.174987   1 C  px        
+    13      0.154222   2 C  py               34     -0.151285   7 H  s         
+    32      0.143468   6 C  py               36      0.135286   8 H  s         
+    12      0.130564   2 C  px               42      0.129561  10 C  px        
+    27      0.126002   6 C  px               35     -0.121536   7 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.439535D-01
+              MO Center=  1.4D-01, -2.0D-01,  1.3D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.198245   1 C  py               27      0.194525   6 C  px        
+    12     -0.179974   2 C  px               42     -0.178118  10 C  px        
+    23     -0.156092   5 H  s                51     -0.144319  12 H  s         
+     8      0.142175   1 C  py               46     -0.131008  10 C  px        
+    30      0.123698   6 C  s                43     -0.124056  10 C  py        
+
+ Vector   11  Occ=2.000000D+00  E=-4.300207D-01
+              MO Center= -5.6D-01,  1.8D-01, -3.1D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.208549   1 C  pz               44      0.208792  10 C  pz        
+    48      0.154380  10 C  pz                9      0.153020   1 C  pz        
+    38     -0.144390   9 H  s                19     -0.141453   3 H  s         
+    14      0.133433   2 C  pz               39     -0.132838   9 H  s         
+     4      0.132068   1 C  py               21      0.132296   4 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.840524D-01
+              MO Center= -7.1D-01,  2.3D-01, -4.2D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.243309   1 C  pz               44     -0.230153  10 C  pz        
+     9      0.194661   1 C  pz               48     -0.183197  10 C  pz        
+    38      0.173475   9 H  s                19     -0.169229   3 H  s         
+    39      0.157867   9 H  s                20     -0.153614   3 H  s         
+    43     -0.154192  10 C  py               21      0.152582   4 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.692947D-01
+              MO Center=  4.0D-02, -6.8D-02,  6.2D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.246670  10 C  px                4      0.198124   1 C  py        
+    46      0.193993  10 C  px               51      0.173359  12 H  s         
+    23     -0.171897   5 H  s                24     -0.162737   5 H  s         
+    52      0.163297  12 H  s                 8      0.155981   1 C  py        
+    28     -0.152958   6 C  py                5     -0.123859   1 C  pz        
+
+ Vector   14  Occ=2.000000D+00  E=-3.653955D-01
+              MO Center= -8.1D-02,  1.9D-04, -2.1D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.231239   2 C  px               27     -0.208346   6 C  px        
+     3     -0.203328   1 C  px               42     -0.181408  10 C  px        
+     7     -0.156512   1 C  px               46     -0.155218  10 C  px        
+    16      0.145151   2 C  px               50      0.123636  11 H  s         
+    22      0.115376   4 H  s                31     -0.114866   6 C  px        
+
+ Vector   15  Occ=2.000000D+00  E=-3.339003D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.228130   2 C  py               43     -0.214357  10 C  py        
+     3     -0.200623   1 C  px               47     -0.167223  10 C  py        
+    17      0.157012   2 C  py                4     -0.155288   1 C  py        
+    12      0.155692   2 C  px                7     -0.153896   1 C  px        
+    35      0.153631   7 H  s                37     -0.153983   8 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.414018D-01
+              MO Center=  5.9D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.331978   6 C  pz               29      0.305635   6 C  pz        
+    18      0.271062   2 C  pz               14      0.263018   2 C  pz        
+    32      0.177899   6 C  py               28      0.165665   6 C  py        
+    13      0.155577   2 C  py               17      0.151708   2 C  py        
+    39      0.129402   9 H  s                20      0.128344   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.520538D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.556136   6 C  pz               18      0.519303   2 C  pz        
+    14      0.320388   2 C  pz               17      0.312571   2 C  py        
+    32     -0.303300   6 C  py               39      0.299277   9 H  s         
+    29     -0.295935   6 C  pz               20      0.293945   3 H  s         
+    22     -0.230218   4 H  s                50     -0.215557  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.200044D-01
+              MO Center= -2.0D-01,  5.0D-02, -1.2D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.253294   1 C  s                45      1.227361  10 C  s         
+    52     -0.693059  12 H  s                24     -0.669086   5 H  s         
+    22     -0.652560   4 H  s                30      0.652824   6 C  s         
+    50     -0.638613  11 H  s                20     -0.627291   3 H  s         
+    39     -0.610791   9 H  s                37     -0.545772   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.584948D-01
+              MO Center= -1.1D-01,  2.5D-01, -1.6D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.858668  12 H  s                46      0.814545  10 C  px        
+    24     -0.719624   5 H  s                50      0.712032  11 H  s         
+    22      0.668917   4 H  s                39      0.641921   9 H  s         
+    37     -0.591166   8 H  s                20      0.545968   3 H  s         
+     8     -0.485206   1 C  py                7      0.450034   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.665913D-01
+              MO Center=  4.5D-01, -5.8D-01,  4.1D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.054558   7 H  s                37     -0.842800   8 H  s         
+    32      0.674566   6 C  py               24      0.606871   5 H  s         
+     6      0.564090   1 C  s                45     -0.560800  10 C  s         
+     8      0.545224   1 C  py               22     -0.454231   4 H  s         
+    20     -0.431015   3 H  s                50      0.393212  11 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.836110D-01
+              MO Center= -6.0D-01,  3.7D-02, -2.9D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.689797   1 C  s                45     -1.559895  10 C  s         
+    24     -0.909330   5 H  s                20     -0.807512   3 H  s         
+    39      0.788612   9 H  s                52      0.740424  12 H  s         
+    50      0.701562  11 H  s                22     -0.681658   4 H  s         
+    37      0.304809   8 H  s                 7     -0.287898   1 C  px        
+
+ Vector   22  Occ=0.000000D+00  E= 1.905404D-01
+              MO Center=  5.6D-01, -3.1D-01,  2.4D-02, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.448602   6 C  s                37     -0.889751   8 H  s         
+    35     -0.875040   7 H  s                45     -0.832902  10 C  s         
+    39      0.757374   9 H  s                52      0.602020  12 H  s         
+    24      0.546446   5 H  s                20      0.519510   3 H  s         
+     6     -0.505072   1 C  s                22     -0.506039   4 H  s         
+
+ Vector   23  Occ=0.000000D+00  E= 2.000414D-01
+              MO Center= -4.3D-01, -2.6D-01,  9.9D-02, r^2= 5.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.090321   6 C  s                20     -0.940658   3 H  s         
+    22      0.899776   4 H  s                 9     -0.892835   1 C  pz        
+    35     -0.694287   7 H  s                50      0.659732  11 H  s         
+    37     -0.538049   8 H  s                48     -0.539641  10 C  pz        
+    39     -0.494838   9 H  s                45     -0.492443  10 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.046710D-01
+              MO Center= -7.0D-01,  5.6D-01, -5.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50     -1.112105  11 H  s                39      1.071089   9 H  s         
+    20     -0.873208   3 H  s                48      0.844304  10 C  pz        
+    22      0.834443   4 H  s                 9     -0.679764   1 C  pz        
+    47      0.597845  10 C  py                8     -0.390588   1 C  py        
+    30     -0.262634   6 C  s                35      0.222218   7 H  s         
+
+ Vector   25  Occ=0.000000D+00  E= 2.350012D-01
+              MO Center=  2.6D-01, -4.4D-02,  1.1D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.089817  12 H  s                24      1.003731   5 H  s         
+    46      0.872129  10 C  px               37      0.768666   8 H  s         
+    35     -0.693392   7 H  s                 8      0.637950   1 C  py        
+    22     -0.605196   4 H  s                50      0.534715  11 H  s         
+     7     -0.472817   1 C  px               32     -0.469659   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.495322D-01
+              MO Center= -2.5D-01, -8.2D-03, -1.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.845987   2 C  s                 6     -1.145716   1 C  s         
+    45     -1.031833  10 C  s                 7     -0.952638   1 C  px        
+    47      0.908061  10 C  py               30     -0.693991   6 C  s         
+    16     -0.603018   2 C  px                8     -0.562388   1 C  py        
+    48     -0.506429  10 C  pz               18     -0.341100   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.449864D-01
+              MO Center=  2.7D-01, -1.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.795893   2 C  py                7      1.296593   1 C  px        
+    16      1.266338   2 C  px               32     -1.150492   6 C  py        
+    37      1.124032   8 H  s                 6      1.116461   1 C  s         
+    47      1.113335  10 C  py               45     -1.107056  10 C  s         
+    35     -1.081746   7 H  s                18     -0.797491   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.345434D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.866203   6 C  s                16     -2.589101   2 C  px        
+    31     -2.395924   6 C  px               15     -2.321769   2 C  s         
+    17      1.199573   2 C  py               18     -1.195199   2 C  pz        
+    32      1.190495   6 C  py               33     -1.073316   6 C  pz        
+     8     -0.854102   1 C  py               46      0.811035  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.492970D-01
+              MO Center= -3.7D-01,  7.5D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.606188  10 C  px                8      0.561684   1 C  py        
+    42      0.461987  10 C  px                4     -0.440874   1 C  py        
+     9     -0.376968   1 C  pz               23      0.370908   5 H  s         
+    51      0.353875  12 H  s                27     -0.315095   6 C  px        
+    47     -0.277240  10 C  py                5      0.273207   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.910214D-01
+              MO Center= -1.9D-01, -3.6D-01,  1.0D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.999395   1 C  px                3     -0.646757   1 C  px        
+    32     -0.613933   6 C  py               47      0.489890  10 C  py        
+    16      0.465524   2 C  px               46     -0.448532  10 C  px        
+    31     -0.407084   6 C  px               48     -0.375607  10 C  pz        
+    43     -0.327239  10 C  py               34     -0.311586   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.005339D-01
+              MO Center=  3.1D-01, -1.5D-01,  6.5D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.682113  10 C  py               29     -0.578128   6 C  pz        
+     9      0.558298   1 C  pz               33      0.483477   6 C  pz        
+    14     -0.407285   2 C  pz               16     -0.406324   2 C  px        
+    43     -0.390531  10 C  py                7     -0.318936   1 C  px        
+    17      0.286678   2 C  py               13     -0.275989   2 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.116878D-01
+              MO Center=  1.1D-01,  2.0D-01, -5.2D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.753875  10 C  py               16     -0.732312   2 C  px        
+    15      0.678360   2 C  s                48     -0.681280  10 C  pz        
+     8     -0.607130   1 C  py                7     -0.543598   1 C  px        
+    43     -0.505354  10 C  py               18     -0.454779   2 C  pz        
+    44      0.456452  10 C  pz               30      0.444274   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.676237D-01
+              MO Center= -3.9D-01,  9.9D-02, -1.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.881518  10 C  pz                9      0.868318   1 C  pz        
+     8      0.554354   1 C  py               44      0.532090  10 C  pz        
+     5     -0.508272   1 C  pz               47     -0.492943  10 C  py        
+    19      0.341637   3 H  s                38     -0.343312   9 H  s         
+     4     -0.336858   1 C  py               21     -0.304480   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.114959D-01
+              MO Center=  7.0D-01, -3.8D-01,  3.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.814277   6 C  pz               29     -0.716296   6 C  pz        
+    32      0.494002   6 C  py               28     -0.438678   6 C  py        
+    17     -0.369383   2 C  py               14      0.362137   2 C  pz        
+    18     -0.350924   2 C  pz               16      0.310801   2 C  px        
+    48     -0.285554  10 C  pz                9     -0.261341   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.403106D-01
+              MO Center=  1.2D-01, -2.0D-01,  1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.033802   2 C  py               47      0.785484  10 C  py        
+    13     -0.646308   2 C  py                7      0.632857   1 C  px        
+    16      0.576450   2 C  px               48     -0.495829  10 C  pz        
+     8      0.462112   1 C  py               34      0.443147   7 H  s         
+    18     -0.435313   2 C  pz               23      0.379908   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.504953D-01
+              MO Center=  1.1D+00, -6.2D-01,  5.6D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.668157   8 H  s                31      0.645409   6 C  px        
+     7      0.569353   1 C  px               34     -0.533744   7 H  s         
+    12     -0.519131   2 C  px               30      0.489638   6 C  s         
+    27     -0.462223   6 C  px               46      0.348678  10 C  px        
+    16      0.335166   2 C  px               33      0.306033   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.967963D-01
+              MO Center= -7.0D-02, -9.3D-04,  2.5D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.467262   2 C  px               18      1.407553   2 C  pz        
+    30     -1.244868   6 C  s                 9     -1.024695   1 C  pz        
+    46     -0.879534  10 C  px                6      0.736154   1 C  s         
+    45      0.718584  10 C  s                48     -0.684798  10 C  pz        
+    24      0.533767   5 H  s                52      0.521760  12 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.343064D-01
+              MO Center= -1.4D-01, -5.8D-03, -1.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.096417   1 C  py               16      1.093576   2 C  px        
+    48      0.988751  10 C  pz               17     -0.982564   2 C  py        
+    46     -0.841173  10 C  px                9      0.823310   1 C  pz        
+    30     -0.754254   6 C  s                47      0.711774  10 C  py        
+    18     -0.704538   2 C  pz               50     -0.696674  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.731052D-01
+              MO Center= -5.6D-01,  1.6D-01, -3.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.961944   2 C  px               30     -0.782403   6 C  s         
+    18      0.555412   2 C  pz               38      0.499630   9 H  s         
+    19      0.495346   3 H  s                21      0.482355   4 H  s         
+    46     -0.480480  10 C  px               49      0.480487  11 H  s         
+     8      0.475236   1 C  py               17     -0.467474   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.942644D-01
+              MO Center=  1.3D-01, -1.2D-01,  1.3D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.314735  10 C  px               17     -1.047341   2 C  py        
+     8      0.895255   1 C  py               16     -0.787857   2 C  px        
+    52     -0.788943  12 H  s                24      0.770231   5 H  s         
+     9     -0.755594   1 C  pz                6     -0.717417   1 C  s         
+    35      0.711088   7 H  s                37     -0.702955   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042381D+00
+              MO Center= -6.2D-01,  1.8D-01, -4.0D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.730600   3 H  s                18      0.692587   2 C  pz        
+    39      0.646088   9 H  s                50     -0.620870  11 H  s         
+    19     -0.583850   3 H  s                38     -0.572220   9 H  s         
+    49      0.526786  11 H  s                21      0.511949   4 H  s         
+    22     -0.504008   4 H  s                33     -0.405921   6 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053055D+00
+              MO Center=  7.9D-01, -5.1D-01,  4.7D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.431555   6 C  py               35      1.286003   7 H  s         
+    37     -1.231852   8 H  s                31      0.861793   6 C  px        
+    46     -0.772009  10 C  px               28     -0.714619   6 C  py        
+    22      0.643822   4 H  s                 8     -0.582919   1 C  py        
+    33     -0.575657   6 C  pz               52      0.524895  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077939D+00
+              MO Center= -8.9D-01,  2.8D-01, -6.8D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.031348   9 H  s                20      1.024047   3 H  s         
+    50      0.872480  11 H  s                22     -0.852363   4 H  s         
+    38      0.650177   9 H  s                19     -0.625452   3 H  s         
+     9      0.576228   1 C  pz               48     -0.535747  10 C  pz        
+    49     -0.508580  11 H  s                21      0.498994   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.088217D+00
+              MO Center= -2.0D-01, -2.3D-01,  1.5D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.832999   5 H  s                51     -0.685507  12 H  s         
+    24     -0.650558   5 H  s                32     -0.617244   6 C  py        
+    31     -0.490803   6 C  px               17     -0.473265   2 C  py        
+    52      0.473064  12 H  s                46      0.458511  10 C  px        
+     7     -0.418327   1 C  px               16     -0.416287   2 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.111345D+00
+              MO Center=  4.1D-01, -7.7D-02,  1.1D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.936487  12 H  s                24      0.905787   5 H  s         
+    51     -0.807750  12 H  s                23     -0.686248   5 H  s         
+    31      0.682368   6 C  px               37     -0.668510   8 H  s         
+    35     -0.611033   7 H  s                27     -0.419196   6 C  px        
+    30      0.395624   6 C  s                 6     -0.386302   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.147396D+00
+              MO Center= -6.6D-01,  3.6D-01, -3.9D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.867012  12 H  s                47      0.805613  10 C  py        
+     8      0.791644   1 C  py               24      0.740328   5 H  s         
+    46      0.622352  10 C  px               45      0.587144  10 C  s         
+     6     -0.537054   1 C  s                50     -0.534286  11 H  s         
+    21     -0.506476   4 H  s                49      0.505589  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167603D+00
+              MO Center=  2.0D-01, -1.8D-01,  1.7D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.736796   2 C  px               30     -1.660875   6 C  s         
+    31      1.384422   6 C  px               17     -1.363105   2 C  py        
+    18      1.292091   2 C  pz               15      0.715456   2 C  s         
+    35     -0.708295   7 H  s                37     -0.703533   8 H  s         
+     6      0.689671   1 C  s                45      0.692049  10 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.424656D+00
+              MO Center=  4.9D-01, -3.2D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.296174   6 C  s                26     -1.250787   6 C  s         
+    11     -0.929801   2 C  s                15      0.901693   2 C  s         
+    16     -0.812846   2 C  px               37     -0.619825   8 H  s         
+    35     -0.593738   7 H  s                41     -0.543871  10 C  s         
+     2     -0.538939   1 C  s                45      0.534578  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.509370D+00
+              MO Center=  6.3D-01, -4.2D-01,  3.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.079536   2 C  py               32     -2.219036   6 C  py        
+    16      2.195569   2 C  px               45     -1.457750  10 C  s         
+    31     -1.389637   6 C  px               18     -1.334361   2 C  pz        
+     6      1.326245   1 C  s                33      0.989330   6 C  pz        
+     7      0.847623   1 C  px               35     -0.777574   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742991D+00
+              MO Center=  4.6D-01, -2.5D-01,  1.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.710506   6 C  s                 6     -1.993212   1 C  s         
+    45     -1.836315  10 C  s                15     -1.776054   2 C  s         
+    16     -1.764863   2 C  px               26     -1.306063   6 C  s         
+    41      0.967419  10 C  s                 2      0.927000   1 C  s         
+    31     -0.884399   6 C  px               11      0.712292   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.910252D+00
+              MO Center=  5.1D-02, -6.5D-02,  2.7D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.939766   2 C  s                45     -2.772205  10 C  s         
+     6     -2.584956   1 C  s                30     -2.184188   6 C  s         
+    11     -1.627368   2 C  s                41      0.982684  10 C  s         
+     2      0.917812   1 C  s                 7     -0.595264   1 C  px        
+    31      0.565380   6 C  px               52      0.494979  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034126D+00
+              MO Center= -5.5D-01,  1.3D-01, -2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.115987   1 C  s                45     -3.936865  10 C  s         
+    17      2.168087   2 C  py               16      1.605126   2 C  px        
+     2     -1.523188   1 C  s                41      1.462962  10 C  s         
+    18     -0.940198   2 C  pz               32     -0.858206   6 C  py        
+     7      0.757758   1 C  px               47      0.701210  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16106970 y =  -0.23390357 z =   0.09581271
+
+ moments of inertia (a.u.)
+ ------------------
+         214.656742864432         -22.173661180273         -23.230617004337
+         -22.173661180273         251.455697547948          78.468449891021
+         -23.230617004337          78.468449891021         341.922650181895
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.156473     -2.087243     -2.087243      4.018012
+     1   0 1 0      0.054958      3.509688      3.509688     -6.964418
+     1   0 0 1     -0.122151     -1.199729     -1.199729      2.277307
+
+     2   2 0 0    -19.090431    -71.276302    -71.276302    123.462173
+     2   1 1 0      0.251951     -6.824214     -6.824214     13.900378
+     2   1 0 1      0.139095     -7.041514     -7.041514     14.222122
+     2   0 2 0    -19.367276    -60.830034    -60.830034    102.292792
+     2   0 1 1     -0.784547     24.620893     24.620893    -50.026333
+     2   0 0 2    -20.449905    -31.811500    -31.811500     43.173096
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.256027  -1.553346   0.368230   -0.000127   0.000415   0.000367
+   2 C       0.312605  -0.297365   0.233739   -0.000636   0.000178   0.001209
+   3 H      -2.875166  -2.035627  -1.552744    0.001287   0.000941   0.000185
+   4 H      -3.677931  -0.265528   1.158680   -0.000800   0.000015  -0.000788
+   5 H      -2.210932  -3.281100   1.500027   -0.000150   0.000205  -0.000324
+   6 C       2.414730  -1.315929   1.185073   -0.000511   0.000054   0.000811
+   7 H       2.439025  -3.122970   2.158858    0.001816  -0.001055  -0.000613
+   8 H       4.226927  -0.383644   0.947609   -0.000616   0.000090  -0.001319
+   9 H      -0.074092   1.729410  -3.255846    0.000429  -0.001083   0.000856
+  10 C       0.365328   2.142908  -1.270269   -0.000290  -0.000331   0.000582
+  11 H      -1.052422   3.495329  -0.592487    0.000370   0.000711  -0.001086
+  12 H       2.222790   3.042105  -1.187435   -0.000772  -0.000140   0.000119
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ neb: finished bead                     5
+ neb: final energy  -156.37265755049657     
+ neb: running bead                     6
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:    125.3
+   Time prior to 1st pass:    125.3
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3728511244 -2.76D+02  3.05D-05  2.28D-06   125.4
+ d= 0,ls=0.0,diis     2   -156.3728516054 -4.81D-07  1.36D-05  2.16D-07   125.4
+ d= 0,ls=0.0,diis     3   -156.3728515930  1.24D-08  8.60D-06  3.23D-07   125.5
+
+
+         Total DFT energy =     -156.372851593046
+      One electron energy =     -444.613649080469
+           Coulomb energy =      193.572826437599
+    Exchange-Corr. energy =      -24.589736921075
+ Nuclear repulsion energy =      119.257707970899
+
+ Numeric. integr. density =       31.999993890921
+
+     Total iterative time =      0.1s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.013012D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.2D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985528   2 C  s                11      0.109954   2 C  s         
+    15     -0.094799   2 C  s                30      0.032908   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011303D+01
+              MO Center= -9.7D-01, -5.1D-01,  5.2D-02, r^2= 9.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.902621   1 C  s                40     -0.398016  10 C  s         
+     2      0.103943   1 C  s                 6     -0.089825   1 C  s         
+    41     -0.047492  10 C  s                45      0.045335  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011234D+01
+              MO Center= -3.2D-02,  8.1D-01, -5.3D-01, r^2= 9.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.902120  10 C  s                 1      0.396925   1 C  s         
+    41      0.101985  10 C  s                45     -0.082772  10 C  s         
+     2      0.043228   1 C  s                 6     -0.031055   1 C  s         
+    10      0.025619   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010182D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985081   6 C  s                26      0.106419   6 C  s         
+    30     -0.080838   6 C  s                15      0.025113   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.029519D-01
+              MO Center=  1.1D-01, -1.3D-01,  5.8D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.333227   2 C  s                 6      0.240770   1 C  s         
+    45      0.238955  10 C  s                30      0.198250   6 C  s         
+    11      0.171577   2 C  s                10     -0.161964   2 C  s         
+    26      0.113096   6 C  s                25     -0.102439   6 C  s         
+     1     -0.099730   1 C  s                40     -0.100089  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.901334D-01
+              MO Center= -5.0D-01,  3.9D-02, -1.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.483793   1 C  s                45     -0.437792  10 C  s         
+     1     -0.158590   1 C  s                 2      0.150000   1 C  s         
+    40      0.143336  10 C  s                41     -0.135213  10 C  s         
+    13     -0.102878   2 C  py               23      0.096422   5 H  s         
+    12     -0.090373   2 C  px               19      0.089831   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.787318D-01
+              MO Center=  4.5D-01, -1.8D-01,  1.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.416106   6 C  s                45     -0.328116  10 C  s         
+     6     -0.252321   1 C  s                26      0.172624   6 C  s         
+    25     -0.163706   6 C  s                12      0.156244   2 C  px        
+    40      0.107100  10 C  s                41     -0.102754  10 C  s         
+    34      0.095277   7 H  s                36      0.093949   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.207948D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.463743   2 C  s                30     -0.282947   6 C  s         
+     6     -0.188458   1 C  s                45     -0.184186  10 C  s         
+    27     -0.178470   6 C  px                3      0.140516   1 C  px        
+    43     -0.139635  10 C  py               11      0.138747   2 C  s         
+    10     -0.134480   2 C  s                34     -0.127964   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.513535D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.220722   6 C  py                3     -0.174928   1 C  px        
+    13      0.155761   2 C  py               34     -0.149925   7 H  s         
+    32      0.142490   6 C  py               36      0.136645   8 H  s         
+    27      0.129499   6 C  px               12      0.127734   2 C  px        
+    42      0.127646  10 C  px               35     -0.120596   7 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.439084D-01
+              MO Center=  1.4D-01, -2.0D-01,  1.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.198274   1 C  py               27      0.192402   6 C  px        
+    12     -0.182338   2 C  px               42     -0.180469  10 C  px        
+    23     -0.155636   5 H  s                51     -0.145133  12 H  s         
+     8      0.142108   1 C  py               46     -0.132715  10 C  px        
+    30      0.124014   6 C  s                43     -0.122042  10 C  py        
+
+ Vector   11  Occ=2.000000D+00  E=-4.299140D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.1D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.210243   1 C  pz               44      0.209182  10 C  pz        
+     9      0.154412   1 C  pz               48      0.154668  10 C  pz        
+    38     -0.142324   9 H  s                19     -0.141077   3 H  s         
+    14      0.133944   2 C  pz               21      0.133492   4 H  s         
+     4      0.130976   1 C  py               20     -0.130739   3 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.839846D-01
+              MO Center= -7.2D-01,  2.4D-01, -4.2D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.241212   1 C  pz               44     -0.232648  10 C  pz        
+     9      0.192985   1 C  pz               48     -0.185441  10 C  pz        
+    38      0.171858   9 H  s                19     -0.167068   3 H  s         
+    39      0.156569   9 H  s                21      0.154711   4 H  s         
+    20     -0.151592   3 H  s                43     -0.151284  10 C  py        
+
+ Vector   13  Occ=2.000000D+00  E=-3.692977D-01
+              MO Center=  6.2D-02, -5.4D-02,  4.5D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.249268  10 C  px                4      0.196006   1 C  py        
+    46      0.196264  10 C  px               51      0.175769  12 H  s         
+    23     -0.170471   5 H  s                52      0.165577  12 H  s         
+    24     -0.161328   5 H  s                28     -0.155202   6 C  py        
+     8      0.154197   1 C  py                5     -0.123959   1 C  pz        
+
+ Vector   14  Occ=2.000000D+00  E=-3.653779D-01
+              MO Center= -9.6D-02, -3.0D-02, -1.8D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.230145   2 C  px               27     -0.209191   6 C  px        
+     3     -0.204329   1 C  px               42     -0.177009  10 C  px        
+     7     -0.157413   1 C  px               46     -0.151773  10 C  px        
+    16      0.144648   2 C  px               50      0.119565  11 H  s         
+    22      0.114930   4 H  s                31     -0.115383   6 C  px        
+
+ Vector   15  Occ=2.000000D+00  E=-3.339755D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.227529   2 C  py               43     -0.216038  10 C  py        
+     3     -0.202060   1 C  px               47     -0.168699  10 C  py        
+    12      0.156690   2 C  px               17      0.156642   2 C  py        
+     7     -0.154995   1 C  px                4     -0.153850   1 C  py        
+    35      0.153322   7 H  s                37     -0.154053   8 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.415027D-01
+              MO Center=  5.9D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.330185   6 C  pz               29      0.304136   6 C  pz        
+    18      0.269549   2 C  pz               14      0.262747   2 C  pz        
+    32      0.180038   6 C  py               28      0.167261   6 C  py        
+    13      0.156030   2 C  py               17      0.152972   2 C  py        
+    39      0.128577   9 H  s                20      0.127786   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.529263D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.554231   6 C  pz               18      0.520088   2 C  pz        
+    14      0.319921   2 C  pz               17      0.312585   2 C  py        
+    32     -0.306327   6 C  py               29     -0.295541   6 C  pz        
+    39      0.292156   9 H  s                20      0.286712   3 H  s         
+    22     -0.237074   4 H  s                50     -0.224994  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.199808D-01
+              MO Center= -2.0D-01,  4.5D-02, -1.2D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.250290   1 C  s                45      1.228374  10 C  s         
+    52     -0.694632  12 H  s                24     -0.672300   5 H  s         
+    30      0.656179   6 C  s                22     -0.647111   4 H  s         
+    50     -0.634867  11 H  s                20     -0.627122   3 H  s         
+    39     -0.612200   9 H  s                37     -0.544121   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.583112D-01
+              MO Center= -1.2D-01,  2.3D-01, -1.6D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.850125  12 H  s                46      0.815394  10 C  px        
+    24     -0.722486   5 H  s                50      0.705730  11 H  s         
+    22      0.660203   4 H  s                39      0.652659   9 H  s         
+    37     -0.582064   8 H  s                20      0.564965   3 H  s         
+     8     -0.488522   1 C  py                7      0.448165   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.664259D-01
+              MO Center=  4.7D-01, -5.7D-01,  4.0D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.045185   7 H  s                37     -0.855356   8 H  s         
+    32      0.672186   6 C  py               24      0.601232   5 H  s         
+     6      0.562575   1 C  s                45     -0.561067  10 C  s         
+     8      0.542695   1 C  py               22     -0.446692   4 H  s         
+    20     -0.432023   3 H  s                50      0.378266  11 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.835712D-01
+              MO Center= -6.0D-01,  6.0D-02, -2.9D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.684205   1 C  s                45     -1.571504  10 C  s         
+    24     -0.899655   5 H  s                20     -0.792436   3 H  s         
+    39      0.784868   9 H  s                52      0.751176  12 H  s         
+    50      0.708210  11 H  s                22     -0.699374   4 H  s         
+     7     -0.294074   1 C  px               37      0.295280   8 H  s         
+
+ Vector   22  Occ=0.000000D+00  E= 1.915362D-01
+              MO Center=  6.2D-01, -3.6D-01,  8.5D-02, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.504056   6 C  s                35     -0.910637   7 H  s         
+    37     -0.904734   8 H  s                45     -0.822836  10 C  s         
+    39      0.707482   9 H  s                52      0.617193  12 H  s         
+    24      0.573053   5 H  s                 6     -0.544881   1 C  s         
+    20      0.502845   3 H  s                22     -0.474143   4 H  s         
+
+ Vector   23  Occ=0.000000D+00  E= 1.993811D-01
+              MO Center= -4.3D-01, -1.4D-01,  4.4D-02, r^2= 5.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.036980   6 C  s                20     -0.909307   3 H  s         
+    22      0.884460   4 H  s                 9     -0.868923   1 C  pz        
+    50      0.732552  11 H  s                35     -0.657366   7 H  s         
+    48     -0.602288  10 C  pz               39     -0.575350   9 H  s         
+    37     -0.520820   8 H  s                45     -0.475236  10 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.044536D-01
+              MO Center= -7.8D-01,  5.1D-01, -5.4D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50     -1.083414  11 H  s                39      1.052136   9 H  s         
+    20     -0.911478   3 H  s                22      0.882276   4 H  s         
+    48      0.830796  10 C  pz                9     -0.716756   1 C  pz        
+    47      0.570597  10 C  py                8     -0.416446   1 C  py        
+    44      0.213337  10 C  pz               46     -0.200964  10 C  px        
+
+ Vector   25  Occ=0.000000D+00  E= 2.351442D-01
+              MO Center=  2.6D-01, -6.5D-02,  1.0D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.089745  12 H  s                24      1.010279   5 H  s         
+    46      0.878165  10 C  px               37      0.771290   8 H  s         
+    35     -0.695253   7 H  s                 8      0.623617   1 C  py        
+    22     -0.582091   4 H  s                50      0.526079  11 H  s         
+     7     -0.489036   1 C  px               32     -0.473829   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.492882D-01
+              MO Center= -2.5D-01, -3.6D-03, -1.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.845723   2 C  s                 6     -1.141723   1 C  s         
+    45     -1.039607  10 C  s                 7     -0.941439   1 C  px        
+    47      0.912767  10 C  py               30     -0.688161   6 C  s         
+    16     -0.604147   2 C  px                8     -0.574134   1 C  py        
+    48     -0.512776  10 C  pz               18     -0.331030   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.448777D-01
+              MO Center=  2.6D-01, -1.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.798230   2 C  py                7      1.298234   1 C  px        
+    16      1.264857   2 C  px               32     -1.148633   6 C  py        
+     6      1.118334   1 C  s                37      1.120753   8 H  s         
+    45     -1.107186  10 C  s                47      1.112522  10 C  py        
+    35     -1.084490   7 H  s                18     -0.798333   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.351611D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.862326   6 C  s                16     -2.581118   2 C  px        
+    31     -2.393429   6 C  px               15     -2.323447   2 C  s         
+    18     -1.206843   2 C  pz               17      1.198187   2 C  py        
+    32      1.179340   6 C  py               33     -1.094963   6 C  pz        
+     8     -0.851683   1 C  py               46      0.811838  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.491775D-01
+              MO Center= -3.7D-01,  7.8D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.612241  10 C  px                8      0.566068   1 C  py        
+    42      0.465000  10 C  px                4     -0.443232   1 C  py        
+     9     -0.373719   1 C  pz               23      0.369828   5 H  s         
+    51      0.355210  12 H  s                27     -0.310902   6 C  px        
+     5      0.272362   1 C  pz               47     -0.271765  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.913766D-01
+              MO Center= -1.7D-01, -3.2D-01,  8.7D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.980875   1 C  px                3     -0.633334   1 C  px        
+    32     -0.611930   6 C  py               47      0.523271  10 C  py        
+    46     -0.439603  10 C  px               16      0.434713   2 C  px        
+    31     -0.409248   6 C  px               48     -0.384622  10 C  pz        
+    43     -0.347326  10 C  py               34     -0.312896   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.009968D-01
+              MO Center=  3.1D-01, -2.0D-01,  9.2D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.616455  10 C  py               29     -0.578147   6 C  pz        
+     9      0.552705   1 C  pz               33      0.483683   6 C  pz        
+    14     -0.423228   2 C  pz               16     -0.359497   2 C  px        
+    43     -0.351812  10 C  py                7     -0.314270   1 C  px        
+    48      0.291063  10 C  pz               13     -0.282832   2 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.110317D-01
+              MO Center=  7.9D-02,  2.0D-01, -7.0D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.785174  10 C  py               16      0.768121   2 C  px        
+    15     -0.693607   2 C  s                48      0.662002  10 C  pz        
+     8      0.606991   1 C  py                7      0.580724   1 C  px        
+    43      0.521293  10 C  py               18      0.462874   2 C  pz        
+    30     -0.463227   6 C  s                 3     -0.443441   1 C  px        
+
+ Vector   33  Occ=0.000000D+00  E= 7.676386D-01
+              MO Center= -3.8D-01,  9.0D-02, -1.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.876059   1 C  pz               48     -0.879550  10 C  pz        
+     8      0.548107   1 C  py               44      0.527002  10 C  pz        
+     5     -0.511785   1 C  pz               47     -0.497297  10 C  py        
+    19      0.338185   3 H  s                38     -0.338630   9 H  s         
+     4     -0.331143   1 C  py               21     -0.308632   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.119451D-01
+              MO Center=  7.1D-01, -3.9D-01,  3.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.821638   6 C  pz               29     -0.719554   6 C  pz        
+    32      0.494632   6 C  py               28     -0.436764   6 C  py        
+    18     -0.387929   2 C  pz               14      0.377642   2 C  pz        
+    17     -0.354377   2 C  py               16      0.272023   2 C  px        
+    48     -0.261305  10 C  pz               13      0.257054   2 C  py        
+
+ Vector   35  Occ=0.000000D+00  E= 8.406800D-01
+              MO Center=  9.7D-02, -1.9D-01,  9.8D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.037025   2 C  py               47      0.793013  10 C  py        
+     7      0.642214   1 C  px               13     -0.644393   2 C  py        
+    16      0.584154   2 C  px               48     -0.487835  10 C  pz        
+     8      0.467584   1 C  py               18     -0.447555   2 C  pz        
+    34      0.430621   7 H  s                23      0.383146   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.501740D-01
+              MO Center=  1.1D+00, -6.3D-01,  5.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.671295   8 H  s                31      0.651983   6 C  px        
+     7      0.556920   1 C  px               34     -0.543914   7 H  s         
+    12     -0.511210   2 C  px               30      0.491894   6 C  s         
+    27     -0.464966   6 C  px               46      0.346153  10 C  px        
+    16      0.321260   2 C  px               33      0.303729   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.984246D-01
+              MO Center= -8.0D-02,  8.3D-03,  2.8D-03, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.568510   2 C  px               18      1.335199   2 C  pz        
+    30     -1.320552   6 C  s                 9     -0.975602   1 C  pz        
+    46     -0.954100  10 C  px                6      0.765353   1 C  s         
+    45      0.738597  10 C  s                48     -0.634995  10 C  pz        
+     8      0.574137   1 C  py               24      0.557506   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.327350D-01
+              MO Center= -1.4D-01, -1.3D-02, -1.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.043105   1 C  py               48      1.047933  10 C  pz        
+    16      0.967760   2 C  px               17     -0.957443   2 C  py        
+     9      0.906454   1 C  pz               18     -0.816440   2 C  pz        
+    46     -0.754941  10 C  px               47      0.725014  10 C  py        
+    50     -0.674827  11 H  s                22     -0.665197   4 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.729161D-01
+              MO Center= -5.6D-01,  1.7D-01, -3.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.959770   2 C  px               30     -0.777196   6 C  s         
+    18      0.538000   2 C  pz               38      0.499537   9 H  s         
+    19      0.493810   3 H  s                21      0.483857   4 H  s         
+    46     -0.484517  10 C  px               49      0.483632  11 H  s         
+     8      0.469750   1 C  py               17     -0.467326   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.940058D-01
+              MO Center=  1.3D-01, -1.2D-01,  2.1D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.315544  10 C  px               17     -1.048732   2 C  py        
+     8      0.908262   1 C  py               52     -0.781610  12 H  s         
+    16     -0.777313   2 C  px               24      0.770809   5 H  s         
+     9     -0.743142   1 C  pz                6     -0.713928   1 C  s         
+    35      0.710065   7 H  s                37     -0.703248   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042754D+00
+              MO Center= -6.6D-01,  2.0D-01, -4.0D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.721792   3 H  s                18      0.691268   2 C  pz        
+    39      0.646298   9 H  s                50     -0.626861  11 H  s         
+    19     -0.584554   3 H  s                38     -0.572822   9 H  s         
+    22     -0.541545   4 H  s                49      0.535411  11 H  s         
+    21      0.527372   4 H  s                14     -0.384669   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.052919D+00
+              MO Center=  8.4D-01, -5.2D-01,  4.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.445266   6 C  py               35      1.298661   7 H  s         
+    37     -1.254031   8 H  s                31      0.890944   6 C  px        
+    46     -0.770130  10 C  px               28     -0.720886   6 C  py        
+    22      0.596710   4 H  s                33     -0.593910   6 C  pz        
+     8     -0.579774   1 C  py               24     -0.511807   5 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077771D+00
+              MO Center= -9.2D-01,  3.1D-01, -6.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.016956   3 H  s                39     -1.020644   9 H  s         
+    50      0.892997  11 H  s                22     -0.875987   4 H  s         
+    38      0.639358   9 H  s                19     -0.620932   3 H  s         
+     9      0.582448   1 C  pz               48     -0.548869  10 C  pz        
+    49     -0.526174  11 H  s                21      0.517025   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.087669D+00
+              MO Center= -1.6D-01, -1.9D-01,  1.2D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.822292   5 H  s                51     -0.708734  12 H  s         
+    24     -0.641602   5 H  s                32     -0.603340   6 C  py        
+    52      0.505154  12 H  s                17     -0.483407   2 C  py        
+    31     -0.470421   6 C  px               46      0.449515  10 C  px        
+    16     -0.415054   2 C  px                7     -0.409181   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110854D+00
+              MO Center=  3.9D-01, -1.1D-01,  1.2D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.941721  12 H  s                24      0.915983   5 H  s         
+    51     -0.799569  12 H  s                23     -0.704706   5 H  s         
+    31      0.684213   6 C  px               37     -0.666626   8 H  s         
+    35     -0.605619   7 H  s                27     -0.419240   6 C  px        
+    30      0.388623   6 C  s                 6     -0.370781   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.146903D+00
+              MO Center= -6.6D-01,  3.4D-01, -3.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.862235  12 H  s                 8      0.798671   1 C  py        
+    47      0.786229  10 C  py               24      0.750056   5 H  s         
+    46      0.631745  10 C  px               45      0.587356  10 C  s         
+     6     -0.539781   1 C  s                50     -0.517990  11 H  s         
+    21     -0.504458   4 H  s                49      0.500756  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167514D+00
+              MO Center=  2.1D-01, -1.9D-01,  1.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.738916   2 C  px               30     -1.659777   6 C  s         
+    31      1.387349   6 C  px               17     -1.355105   2 C  py        
+    18      1.307874   2 C  pz               15      0.716494   2 C  s         
+    35     -0.713007   7 H  s                37     -0.710988   8 H  s         
+     6      0.691566   1 C  s                45      0.689478  10 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.424178D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.293990   6 C  s                26     -1.249530   6 C  s         
+    11     -0.930635   2 C  s                15      0.903125   2 C  s         
+    16     -0.810186   2 C  px               37     -0.617443   8 H  s         
+    35     -0.594876   7 H  s                41     -0.543815  10 C  s         
+     2     -0.539287   1 C  s                45      0.529924  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.510471D+00
+              MO Center=  6.4D-01, -4.2D-01,  3.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.082723   2 C  py               32     -2.211366   6 C  py        
+    16      2.191856   2 C  px               45     -1.439542  10 C  s         
+    31     -1.403721   6 C  px               18     -1.340478   2 C  pz        
+     6      1.332075   1 C  s                33      0.986499   6 C  pz        
+     7      0.854713   1 C  px               35     -0.771082   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742301D+00
+              MO Center=  4.6D-01, -2.6D-01,  1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.716593   6 C  s                 6     -1.975810   1 C  s         
+    45     -1.847903  10 C  s                15     -1.779921   2 C  s         
+    16     -1.747261   2 C  px               26     -1.308244   6 C  s         
+    41      0.964463  10 C  s                 2      0.926865   1 C  s         
+    31     -0.896199   6 C  px               11      0.713673   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.910996D+00
+              MO Center=  4.7D-02, -7.3D-02,  2.4D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.938691   2 C  s                45     -2.754752  10 C  s         
+     6     -2.606771   1 C  s                30     -2.183810   6 C  s         
+    11     -1.625740   2 C  s                41      0.977071  10 C  s         
+     2      0.927769   1 C  s                 7     -0.598804   1 C  px        
+    31      0.568215   6 C  px               52      0.498041  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034721D+00
+              MO Center= -5.4D-01,  1.4D-01, -2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.108459   1 C  s                45     -3.960131  10 C  s         
+    17      2.185562   2 C  py               16      1.607270   2 C  px        
+     2     -1.517442   1 C  s                41      1.467466  10 C  s         
+    18     -0.951216   2 C  pz               32     -0.866199   6 C  py        
+     7      0.758965   1 C  px               47      0.704524  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16179997 y =  -0.23567548 z =   0.09112518
+
+ moments of inertia (a.u.)
+ ------------------
+         215.119946996755         -22.234570139823         -23.426101828311
+         -22.234570139823         251.445421450179          78.687798322399
+         -23.426101828311          78.687798322399         341.821737625145
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.157735     -2.094807     -2.094807      4.031878
+     1   0 1 0      0.059483      3.532681      3.532681     -7.005880
+     1   0 0 1     -0.114174     -1.139093     -1.139093      2.164012
+
+     2   2 0 0    -19.096016    -71.187324    -71.187324    123.278632
+     2   1 1 0      0.257852     -6.840162     -6.840162     13.938177
+     2   1 0 1      0.155525     -7.097116     -7.097116     14.349756
+     2   0 2 0    -19.377028    -60.901070    -60.901070    102.425111
+     2   0 1 1     -0.792963     24.678860     24.678860    -50.150682
+     2   0 0 2    -20.432954    -31.893824    -31.893824     43.354695
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.252895  -1.557570   0.364948   -0.000121   0.000341   0.000348
+   2 C       0.316099  -0.303446   0.218033   -0.000623   0.000112   0.001001
+   3 H      -2.897331  -2.021769  -1.551903    0.001168   0.000879   0.000206
+   4 H      -3.660696  -0.272882   1.185442   -0.000627   0.000068  -0.000682
+   5 H      -2.198064  -3.294662   1.482210   -0.000117   0.000171  -0.000284
+   6 C       2.414364  -1.315524   1.185441   -0.000458   0.000034   0.000840
+   7 H       2.429962  -3.116857   2.170748    0.001676  -0.001101  -0.000417
+   8 H       4.228364  -0.382864   0.961674   -0.000462   0.000119  -0.001081
+   9 H      -0.125668   1.758706  -3.256718    0.000286  -0.000592   0.000517
+  10 C       0.363597   2.143140  -1.276611   -0.000304  -0.000318   0.000388
+  11 H      -1.023949   3.503783  -0.553490    0.000334   0.000542  -0.000997
+  12 H       2.232267   3.021063  -1.224811   -0.000753  -0.000255   0.000161
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ neb: finished bead                     6
+ neb: final energy  -156.37285159304554     
+ neb: running bead                     7
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:    125.7
+   Time prior to 1st pass:    125.7
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3730116918 -2.76D+02  3.05D-05  1.69D-06   125.8
+ d= 0,ls=0.0,diis     2   -156.3730119056 -2.14D-07  2.21D-05  9.99D-07   125.8
+ d= 0,ls=0.0,diis     3   -156.3730119771 -7.15D-08  9.87D-06  4.63D-07   125.9
+
+
+         Total DFT energy =     -156.373011977106
+      One electron energy =     -444.610628532606
+           Coulomb energy =      193.571257756759
+    Exchange-Corr. energy =      -24.589725727123
+ Nuclear repulsion energy =      119.256084525863
+
+ Numeric. integr. density =       31.999994545173
+
+     Total iterative time =      0.1s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.013007D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.1D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985523   2 C  s                11      0.109949   2 C  s         
+    15     -0.094811   2 C  s                30      0.032953   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011302D+01
+              MO Center= -9.1D-01, -4.2D-01,  1.3D-02, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.879545   1 C  s                40     -0.446787  10 C  s         
+     2      0.101415   1 C  s                 6     -0.087979   1 C  s         
+    41     -0.052999  10 C  s                45      0.049814  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011239D+01
+              MO Center= -9.0D-02,  7.3D-01, -5.0D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.878988  10 C  s                 1      0.445721   1 C  s         
+    41      0.099244  10 C  s                45     -0.080263  10 C  s         
+     2      0.048852   1 C  s                 6     -0.035864   1 C  s         
+    10      0.026352   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010180D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985082   6 C  s                26      0.106420   6 C  s         
+    30     -0.080868   6 C  s                15      0.025129   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.029419D-01
+              MO Center=  1.1D-01, -1.4D-01,  5.7D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.333055   2 C  s                 6      0.240583   1 C  s         
+    45      0.239070  10 C  s                30      0.198444   6 C  s         
+    11      0.171644   2 C  s                10     -0.161985   2 C  s         
+    26      0.113175   6 C  s                25     -0.102519   6 C  s         
+     1     -0.099733   1 C  s                40     -0.100008  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.901605D-01
+              MO Center= -4.9D-01,  5.5D-02, -1.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.480018   1 C  s                45     -0.442519  10 C  s         
+     1     -0.157331   1 C  s                 2      0.148786   1 C  s         
+    40      0.144904  10 C  s                41     -0.136742  10 C  s         
+    13     -0.104351   2 C  py               23      0.095888   5 H  s         
+    51     -0.090617  12 H  s                19      0.088895   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.787059D-01
+              MO Center=  4.4D-01, -1.9D-01,  1.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.416386   6 C  s                45     -0.321563  10 C  s         
+     6     -0.259770   1 C  s                26      0.172779   6 C  s         
+    25     -0.163845   6 C  s                12      0.157331   2 C  px        
+    40      0.105002  10 C  s                41     -0.100799  10 C  s         
+    34      0.095272   7 H  s                36      0.094189   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.207638D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.463753   2 C  s                30     -0.282825   6 C  s         
+     6     -0.188111   1 C  s                45     -0.184585  10 C  s         
+    27     -0.178008   6 C  px                3      0.140340   1 C  px        
+    43     -0.139904  10 C  py               11      0.138791   2 C  s         
+    10     -0.134499   2 C  s                34     -0.127649   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.514258D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.218970   6 C  py                3     -0.174685   1 C  px        
+    13      0.157191   2 C  py               34     -0.148658   7 H  s         
+    32      0.141388   6 C  py               36      0.138202   8 H  s         
+    27      0.133423   6 C  px               12      0.124697   2 C  px        
+    42      0.124853  10 C  px               35     -0.119733   7 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.438421D-01
+              MO Center=  1.5D-01, -2.0D-01,  1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.197975   1 C  py               27      0.189908   6 C  px        
+    12     -0.184959   2 C  px               42     -0.183427  10 C  px        
+    23     -0.154783   5 H  s                51     -0.146275  12 H  s         
+     8      0.141798   1 C  py               46     -0.134862  10 C  px        
+    30      0.124535   6 C  s                16     -0.122096   2 C  px        
+
+ Vector   11  Occ=2.000000D+00  E=-4.299428D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.210902   1 C  pz               44      0.210397  10 C  pz        
+     9      0.155032   1 C  pz               48      0.155476  10 C  pz        
+    38     -0.141094   9 H  s                19     -0.139939   3 H  s         
+    14      0.134289   2 C  pz               21      0.134417   4 H  s         
+    49      0.132691  11 H  s                 4      0.129790   1 C  py        
+
+ Vector   12  Occ=2.000000D+00  E=-3.840686D-01
+              MO Center= -7.3D-01,  2.5D-01, -4.0D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.240320   1 C  pz               44     -0.233838  10 C  pz        
+     9      0.192276   1 C  pz               48     -0.186631  10 C  pz        
+    38      0.169322   9 H  s                19     -0.165672   3 H  s         
+    21      0.156780   4 H  s                39      0.154125   9 H  s         
+    49     -0.152918  11 H  s                20     -0.150370   3 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.692578D-01
+              MO Center=  5.6D-02, -7.7D-02,  4.2D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.246856  10 C  px                4      0.196116   1 C  py        
+    46      0.194276  10 C  px               51      0.175006  12 H  s         
+    23     -0.172132   5 H  s                52      0.164972  12 H  s         
+    24     -0.162849   5 H  s                 8      0.154515   1 C  py        
+    28     -0.154309   6 C  py                5     -0.126993   1 C  pz        
+
+ Vector   14  Occ=2.000000D+00  E=-3.652231D-01
+              MO Center= -8.5D-02, -2.3D-02, -3.0D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.229628   2 C  px               27     -0.207274   6 C  px        
+     3     -0.203822   1 C  px               42     -0.179441  10 C  px        
+     7     -0.157170   1 C  px               46     -0.153729  10 C  px        
+    16      0.144402   2 C  px               50      0.117653  11 H  s         
+    31     -0.114110   6 C  px               22      0.112806   4 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.340949D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.227541   2 C  py               43     -0.217714  10 C  py        
+     3     -0.202945   1 C  px               47     -0.170068  10 C  py        
+    12      0.157009   2 C  px               17      0.156728   2 C  py        
+     7     -0.155628   1 C  px               35      0.153361   7 H  s         
+    37     -0.153899   8 H  s                 4     -0.152546   1 C  py        
+
+ Vector   16  Occ=2.000000D+00  E=-2.415771D-01
+              MO Center=  5.9D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.328090   6 C  pz               29      0.302379   6 C  pz        
+    18      0.268304   2 C  pz               14      0.262789   2 C  pz        
+    32      0.182535   6 C  py               28      0.169276   6 C  py        
+    13      0.155908   2 C  py               17      0.153857   2 C  py        
+    20      0.127164   3 H  s                39      0.127788   9 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.544284D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.551877   6 C  pz               18      0.521364   2 C  pz        
+    14      0.319604   2 C  pz               17      0.312059   2 C  py        
+    32     -0.310217   6 C  py               29     -0.294803   6 C  pz        
+    39      0.284336   9 H  s                20      0.280291   3 H  s         
+    22     -0.243511   4 H  s                50     -0.234167  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.199587D-01
+              MO Center= -2.0D-01,  3.7D-02, -1.1D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.247374   1 C  s                45      1.229796  10 C  s         
+    52     -0.694955  12 H  s                24     -0.676211   5 H  s         
+    30      0.658570   6 C  s                22     -0.641513   4 H  s         
+    50     -0.631317  11 H  s                20     -0.626924   3 H  s         
+    39     -0.614702   9 H  s                37     -0.541177   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.581418D-01
+              MO Center= -1.4D-01,  2.0D-01, -1.7D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.839142  12 H  s                46      0.812972  10 C  px        
+    24     -0.732206   5 H  s                50      0.696363  11 H  s         
+    39      0.660401   9 H  s                22      0.654576   4 H  s         
+    20      0.585081   3 H  s                37     -0.563014   8 H  s         
+     8     -0.496569   1 C  py                7      0.446224   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.663336D-01
+              MO Center=  5.0D-01, -5.5D-01,  3.9D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.030805   7 H  s                37     -0.875270   8 H  s         
+    32      0.667951   6 C  py               24      0.591060   5 H  s         
+     6      0.556817   1 C  s                45     -0.556116  10 C  s         
+     8      0.537881   1 C  py               22     -0.433518   4 H  s         
+    20     -0.424594   3 H  s                52     -0.399327  12 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.834985D-01
+              MO Center= -6.0D-01,  8.8D-02, -2.8D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.678407   1 C  s                45     -1.585893  10 C  s         
+    24     -0.882796   5 H  s                20     -0.779890   3 H  s         
+    39      0.780194   9 H  s                52      0.763453  12 H  s         
+    22     -0.719618   4 H  s                50      0.717717  11 H  s         
+     7     -0.300194   1 C  px               47     -0.292342  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.925466D-01
+              MO Center=  7.0D-01, -4.2D-01,  1.6D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.573409   6 C  s                35     -0.951213   7 H  s         
+    37     -0.932584   8 H  s                45     -0.816867  10 C  s         
+    39      0.642675   9 H  s                52      0.636397  12 H  s         
+    24      0.603641   5 H  s                 6     -0.595413   1 C  s         
+    20      0.474527   3 H  s                22     -0.421442   4 H  s         
+
+ Vector   23  Occ=0.000000D+00  E= 1.987223D-01
+              MO Center= -4.7D-01, -2.3D-02, -2.6D-02, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.948332   6 C  s                20     -0.889735   3 H  s         
+    22      0.886141   4 H  s                 9     -0.853755   1 C  pz        
+    50      0.795843  11 H  s                48     -0.663243  10 C  pz        
+    39     -0.656656   9 H  s                35     -0.596573   7 H  s         
+    37     -0.486806   8 H  s                45     -0.437580  10 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.043200D-01
+              MO Center= -8.3D-01,  4.6D-01, -5.2D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.056532  11 H  s                39     -1.036257   9 H  s         
+    20      0.942422   3 H  s                22     -0.917743   4 H  s         
+    48     -0.820782  10 C  pz                9      0.746422   1 C  pz        
+    47     -0.544270  10 C  py                8      0.434696   1 C  py        
+    44     -0.211134  10 C  pz                5      0.195231   1 C  pz        
+
+ Vector   25  Occ=0.000000D+00  E= 2.352736D-01
+              MO Center=  2.6D-01, -9.3D-02,  1.0D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.084573  12 H  s                24      1.019643   5 H  s         
+    46      0.880144  10 C  px               37      0.768820   8 H  s         
+    35     -0.704360   7 H  s                 8      0.612196   1 C  py        
+    22     -0.558973   4 H  s                50      0.517140  11 H  s         
+     7     -0.503120   1 C  px               32     -0.477976   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.492067D-01
+              MO Center= -2.5D-01,  1.4D-03, -1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.846191   2 C  s                 6     -1.133361   1 C  s         
+    45     -1.049168  10 C  s                 7     -0.931439   1 C  px        
+    47      0.920045  10 C  py               30     -0.686867   6 C  s         
+    16     -0.603515   2 C  px                8     -0.583636   1 C  py        
+    48     -0.513528  10 C  pz               18     -0.321104   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.448575D-01
+              MO Center=  2.6D-01, -1.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.801523   2 C  py                7      1.299951   1 C  px        
+    16      1.266217   2 C  px               32     -1.147881   6 C  py        
+     6      1.120622   1 C  s                37      1.117786   8 H  s         
+    45     -1.111238  10 C  s                47      1.112894  10 C  py        
+    35     -1.088528   7 H  s                18     -0.798635   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.356840D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.860025   6 C  s                16     -2.571214   2 C  px        
+    31     -2.390509   6 C  px               15     -2.326053   2 C  s         
+    18     -1.218989   2 C  pz               17      1.200071   2 C  py        
+    32      1.167944   6 C  py               33     -1.116177   6 C  pz        
+     8     -0.848543   1 C  py               46      0.812601  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.490392D-01
+              MO Center= -3.7D-01,  8.2D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.617977  10 C  px                8      0.570851   1 C  py        
+    42      0.467765  10 C  px                4     -0.446394   1 C  py        
+     9     -0.369760   1 C  pz               23      0.368247   5 H  s         
+    51      0.356731  12 H  s                27     -0.305512   6 C  px        
+     5      0.271369   1 C  pz               47     -0.268254  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.916933D-01
+              MO Center= -1.4D-01, -2.8D-01,  7.2D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.962206   1 C  px                3     -0.619071   1 C  px        
+    32     -0.609611   6 C  py               47      0.552548  10 C  py        
+    46     -0.428393  10 C  px               31     -0.412952   6 C  px        
+    16      0.404371   2 C  px               48     -0.397517  10 C  pz        
+    43     -0.366312  10 C  py               17      0.317078   2 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.014581D-01
+              MO Center=  3.2D-01, -2.3D-01,  1.2D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.575398   6 C  pz                9      0.545358   1 C  pz        
+    47      0.543544  10 C  py               33      0.485860   6 C  pz        
+    14     -0.439732   2 C  pz               48      0.345361  10 C  pz        
+    43     -0.307249  10 C  py               16     -0.294577   2 C  px        
+     7     -0.288984   1 C  px               13     -0.287369   2 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.106258D-01
+              MO Center=  4.0D-02,  1.8D-01, -8.3D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.814893  10 C  py               16      0.806717   2 C  px        
+    15     -0.706018   2 C  s                48      0.630959  10 C  pz        
+     7      0.626422   1 C  px                8      0.604278   1 C  py        
+    43      0.536830  10 C  py               30     -0.482997   6 C  s         
+     3     -0.473960   1 C  px               18      0.467626   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.677574D-01
+              MO Center= -3.8D-01,  8.5D-02, -1.3D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.880157   1 C  pz               48     -0.880168  10 C  pz        
+     8      0.542354   1 C  py               44      0.523840  10 C  pz        
+     5     -0.513771   1 C  pz               47     -0.504486  10 C  py        
+    19      0.334511   3 H  s                38     -0.333750   9 H  s         
+     4     -0.324719   1 C  py               21     -0.312862   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.124355D-01
+              MO Center=  7.2D-01, -4.0D-01,  3.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.826606   6 C  pz               29     -0.721217   6 C  pz        
+    32      0.495438   6 C  py               28     -0.435195   6 C  py        
+    18     -0.420176   2 C  pz               14      0.391551   2 C  pz        
+    17     -0.342200   2 C  py               13      0.256264   2 C  py        
+    38     -0.251802   9 H  s                19     -0.245145   3 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.412544D-01
+              MO Center=  7.0D-02, -1.7D-01,  7.5D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.036687   2 C  py               47      0.799181  10 C  py        
+     7      0.653200   1 C  px               13     -0.641683   2 C  py        
+    16      0.607457   2 C  px               48     -0.481604  10 C  pz        
+     8      0.478514   1 C  py               18     -0.452087   2 C  pz        
+    34      0.409347   7 H  s                23      0.386206   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.498025D-01
+              MO Center=  1.2D+00, -6.5D-01,  5.8D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.674138   8 H  s                31      0.655834   6 C  px        
+    34     -0.558005   7 H  s                 7      0.537809   1 C  px        
+    12     -0.499599   2 C  px               30      0.499735   6 C  s         
+    27     -0.468012   6 C  px               46      0.343036  10 C  px        
+    33      0.305722   6 C  pz               16      0.297148   2 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.994060D-01
+              MO Center= -9.0D-02,  5.9D-03, -1.5D-02, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.656149   2 C  px               30     -1.384251   6 C  s         
+    18      1.250135   2 C  pz               46     -1.024578  10 C  px        
+     9     -0.911001   1 C  pz                6      0.787053   1 C  s         
+    45      0.760175  10 C  s                 8      0.649112   1 C  py        
+    24      0.576950   5 H  s                52      0.567414  12 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.314523D-01
+              MO Center= -1.3D-01, -1.8D-02, -9.4D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.108182  10 C  pz                9      0.994873   1 C  pz        
+     8      0.980677   1 C  py               18     -0.931051   2 C  pz        
+    17     -0.922072   2 C  py               16      0.818001   2 C  px        
+    47      0.736196  10 C  py               46     -0.651352  10 C  px        
+    50     -0.649135  11 H  s                22     -0.640336   4 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.727551D-01
+              MO Center= -5.6D-01,  1.8D-01, -3.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.958703   2 C  px               30     -0.773978   6 C  s         
+    18      0.523801   2 C  pz               38      0.498500   9 H  s         
+    19      0.493127   3 H  s                46     -0.488936  10 C  px        
+    21      0.485459   4 H  s                49      0.486001  11 H  s         
+     8      0.466217   1 C  py               17     -0.468154   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.938664D-01
+              MO Center=  1.2D-01, -1.2D-01,  2.7D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.319513  10 C  px               17     -1.049811   2 C  py        
+     8      0.917769   1 C  py               52     -0.778409  12 H  s         
+    16     -0.769305   2 C  px               24      0.770802   5 H  s         
+     9     -0.731713   1 C  pz                6     -0.712080   1 C  s         
+    35      0.706887   7 H  s                37     -0.702060   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043170D+00
+              MO Center= -7.0D-01,  2.2D-01, -3.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.712121   3 H  s                18      0.688242   2 C  pz        
+    39      0.642511   9 H  s                50     -0.630484  11 H  s         
+    19     -0.584859   3 H  s                22     -0.575276   4 H  s         
+    38     -0.569903   9 H  s                21      0.541122   4 H  s         
+    49      0.542661  11 H  s                14     -0.385020   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.052937D+00
+              MO Center=  8.8D-01, -5.3D-01,  4.9D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.453374   6 C  py               35      1.307336   7 H  s         
+    37     -1.273887   8 H  s                31      0.921183   6 C  px        
+    46     -0.767936  10 C  px               28     -0.724208   6 C  py        
+    33     -0.608452   6 C  pz                8     -0.573412   1 C  py        
+    22      0.549681   4 H  s                24     -0.512011   5 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077682D+00
+              MO Center= -9.5D-01,  3.4D-01, -6.2D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.010862   9 H  s                20      1.005028   3 H  s         
+    50      0.912577  11 H  s                22     -0.896728   4 H  s         
+    38      0.629824   9 H  s                19     -0.612490   3 H  s         
+     9      0.586484   1 C  pz               48     -0.560762  10 C  pz        
+    49     -0.543649  11 H  s                21      0.533278   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.087112D+00
+              MO Center= -1.4D-01, -1.5D-01,  8.4D-02, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.809402   5 H  s                51     -0.728031  12 H  s         
+    24     -0.627918   5 H  s                32     -0.590409   6 C  py        
+    52      0.529605  12 H  s                17     -0.492837   2 C  py        
+    31     -0.450604   6 C  px               46      0.444627  10 C  px        
+    16     -0.410707   2 C  px                7     -0.397836   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110567D+00
+              MO Center=  3.6D-01, -1.5D-01,  1.3D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.941696  12 H  s                24      0.927962   5 H  s         
+    51     -0.789921  12 H  s                23     -0.723544   5 H  s         
+    31      0.678207   6 C  px               37     -0.658796   8 H  s         
+    35     -0.603755   7 H  s                27     -0.416938   6 C  px        
+    30      0.389132   6 C  s                 6     -0.357515   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.146238D+00
+              MO Center= -6.6D-01,  3.2D-01, -3.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.858137  12 H  s                 8      0.800101   1 C  py        
+    47      0.772013  10 C  py               24      0.761828   5 H  s         
+    46      0.635949  10 C  px               45      0.580047  10 C  s         
+     6     -0.543161   1 C  s                50     -0.503186  11 H  s         
+    21     -0.498621   4 H  s                49      0.495907  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167347D+00
+              MO Center=  2.3D-01, -2.0D-01,  1.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.738983   2 C  px               30     -1.657974   6 C  s         
+    31      1.391555   6 C  px               17     -1.347104   2 C  py        
+    18      1.322614   2 C  pz               35     -0.719895   7 H  s         
+    15      0.716053   2 C  s                37     -0.717815   8 H  s         
+     6      0.686759   1 C  s                45      0.689057  10 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.423844D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.291827   6 C  s                26     -1.248868   6 C  s         
+    11     -0.931011   2 C  s                15      0.903985   2 C  s         
+    16     -0.805367   2 C  px               37     -0.615413   8 H  s         
+    35     -0.597125   7 H  s                41     -0.543408  10 C  s         
+     2     -0.539968   1 C  s                45      0.525983  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.511973D+00
+              MO Center=  6.4D-01, -4.2D-01,  3.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.087836   2 C  py               32     -2.203286   6 C  py        
+    16      2.189196   2 C  px               31     -1.424510   6 C  px        
+    45     -1.425182  10 C  s                18     -1.347691   2 C  pz        
+     6      1.339923   1 C  s                33      0.983138   6 C  pz        
+     7      0.860358   1 C  px               35     -0.764483   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742166D+00
+              MO Center=  4.5D-01, -2.6D-01,  1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.722748   6 C  s                 6     -1.959779   1 C  s         
+    45     -1.857604  10 C  s                15     -1.785117   2 C  s         
+    16     -1.727283   2 C  px               26     -1.310175   6 C  s         
+    41      0.960130  10 C  s                 2      0.928630   1 C  s         
+    31     -0.910362   6 C  px               18     -0.726406   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.911591D+00
+              MO Center=  4.5D-02, -8.0D-02,  2.1D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.940013   2 C  s                45     -2.740359  10 C  s         
+     6     -2.625136   1 C  s                30     -2.184400   6 C  s         
+    11     -1.624521   2 C  s                41      0.972809  10 C  s         
+     2      0.935704   1 C  s                 7     -0.601874   1 C  px        
+    31      0.571751   6 C  px               52      0.499948  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.035076D+00
+              MO Center= -5.3D-01,  1.4D-01, -2.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.101716   1 C  s                45     -3.984494  10 C  s         
+    17      2.204727   2 C  py               16      1.608331   2 C  px        
+     2     -1.511546   1 C  s                41      1.472333  10 C  s         
+    18     -0.961804   2 C  pz               32     -0.870375   6 C  py        
+     7      0.760095   1 C  px               47      0.710750  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16331764 y =  -0.23726953 z =   0.08738205
+
+ moments of inertia (a.u.)
+ ------------------
+         215.522614015360         -22.400953105476         -23.593206251271
+         -22.400953105476         251.288929823644          78.821334607983
+         -23.593206251271          78.821334607983         341.644762997103
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.158920     -2.115023     -2.115023      4.071127
+     1   0 1 0      0.064029      3.554719      3.554719     -7.045409
+     1   0 0 1     -0.105585     -1.094679     -1.094679      2.083774
+
+     2   2 0 0    -19.102393    -71.075698    -71.075698    123.049004
+     2   1 1 0      0.269955     -6.887748     -6.887748     14.045451
+     2   1 0 1      0.170048     -7.147020     -7.147020     14.464088
+     2   0 2 0    -19.389410    -60.969637    -60.969637    102.549865
+     2   0 1 1     -0.796011     24.713772     24.713772    -50.223555
+     2   0 0 2    -20.414798    -31.959505    -31.959505     43.504211
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.248967  -1.561848   0.361490   -0.000060   0.000286   0.000251
+   2 C       0.320070  -0.308606   0.203253   -0.000593   0.000087   0.000716
+   3 H      -2.920298  -2.009644  -1.550007    0.000918   0.000720   0.000198
+   4 H      -3.642696  -0.281847   1.212851   -0.000426   0.000078  -0.000563
+   5 H      -2.183044  -3.307828   1.464380   -0.000068   0.000178  -0.000262
+   6 C       2.413641  -1.315059   1.186233   -0.000389   0.000018   0.000634
+   7 H       2.416349  -3.108776   2.184997    0.001370  -0.000890  -0.000251
+   8 H       4.229788  -0.382901   0.978323   -0.000355   0.000127  -0.000830
+   9 H      -0.170925   1.782267  -3.253446    0.000278  -0.000475   0.000347
+  10 C       0.364069   2.143793  -1.280832   -0.000286  -0.000274   0.000303
+  11 H      -0.993449   3.511477  -0.514148    0.000319   0.000413  -0.000698
+  12 H       2.242523   3.002159  -1.260035   -0.000709  -0.000267   0.000154
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ neb: finished bead                     7
+ neb: final energy  -156.37301197710599     
+ neb: running bead                     8
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:    126.1
+   Time prior to 1st pass:    126.1
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3731340512 -2.76D+02  2.34D-05  8.77D-07   126.2
+ d= 0,ls=0.0,diis     2   -156.3731341098 -5.86D-08  1.72D-05  7.90D-07   126.2
+ d= 0,ls=0.0,diis     3   -156.3731341904 -8.07D-08  6.30D-06  1.80D-07   126.2
+
+
+         Total DFT energy =     -156.373134190434
+      One electron energy =     -444.601393938045
+           Coulomb energy =      193.566468720135
+    Exchange-Corr. energy =      -24.589654553176
+ Nuclear repulsion energy =      119.251445580651
+
+ Numeric. integr. density =       31.999994928923
+
+     Total iterative time =      0.1s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.013005D+01
+              MO Center=  1.7D-01, -1.7D-01,  9.9D-02, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985519   2 C  s                11      0.109946   2 C  s         
+    15     -0.094824   2 C  s                30      0.033006   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011301D+01
+              MO Center= -8.2D-01, -3.1D-01, -4.2D-02, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.845043   1 C  s                40     -0.509121  10 C  s         
+     2      0.097605   1 C  s                 6     -0.085108   1 C  s         
+    41     -0.060021  10 C  s                45      0.055477  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011244D+01
+              MO Center= -1.7D-01,  6.1D-01, -4.5D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.844415  10 C  s                 1      0.508098   1 C  s         
+    41      0.095167  10 C  s                45     -0.076559  10 C  s         
+     2      0.056054   1 C  s                 6     -0.042073   1 C  s         
+    10      0.027100   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010176D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985085   6 C  s                26      0.106424   6 C  s         
+    30     -0.080893   6 C  s                15      0.025142   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.029177D-01
+              MO Center=  1.1D-01, -1.4D-01,  5.6D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.333009   2 C  s                 6      0.240273   1 C  s         
+    45      0.239183  10 C  s                30      0.198638   6 C  s         
+    11      0.171708   2 C  s                10     -0.162014   2 C  s         
+    26      0.113331   6 C  s                25     -0.102662   6 C  s         
+     1     -0.099697   1 C  s                40     -0.099898  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.901943D-01
+              MO Center= -4.8D-01,  7.4D-02, -2.0D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.475281   1 C  s                45     -0.447983  10 C  s         
+     1     -0.155775   1 C  s                 2      0.147298   1 C  s         
+    40      0.146732  10 C  s                41     -0.138533  10 C  s         
+    13     -0.106059   2 C  py               23      0.095223   5 H  s         
+    51     -0.091405  12 H  s                19      0.087761   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.786491D-01
+              MO Center=  4.3D-01, -2.1D-01,  1.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.416645   6 C  s                45     -0.313709  10 C  s         
+     6     -0.268793   1 C  s                26      0.172866   6 C  s         
+    25     -0.163933   6 C  s                12      0.158555   2 C  px        
+    40      0.102484  10 C  s                41     -0.098447  10 C  s         
+    34      0.095238   7 H  s                36      0.094441   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.207480D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.463796   2 C  s                30     -0.282842   6 C  s         
+     6     -0.187576   1 C  s                45     -0.185022  10 C  s         
+    27     -0.177496   6 C  px                3      0.140072   1 C  px        
+    43     -0.140165  10 C  py               11      0.138829   2 C  s         
+    10     -0.134518   2 C  s                34     -0.127301   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.515286D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.217005   6 C  py                3     -0.174384   1 C  px        
+    13      0.158738   2 C  py               34     -0.147244   7 H  s         
+    32      0.140145   6 C  py               36      0.139859   8 H  s         
+    27      0.137727   6 C  px               12      0.121365   2 C  px        
+    42      0.121725  10 C  px               35     -0.118751   7 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.437311D-01
+              MO Center=  1.6D-01, -1.9D-01,  1.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.197438   1 C  py               12     -0.187765   2 C  px        
+    27      0.187154   6 C  px               42     -0.186710  10 C  px        
+    23     -0.153675   5 H  s                51     -0.147542  12 H  s         
+     8      0.141345   1 C  py               46     -0.137249  10 C  px        
+    30      0.124809   6 C  s                16     -0.124106   2 C  px        
+
+ Vector   11  Occ=2.000000D+00  E=-4.299091D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.211653   1 C  pz               44      0.211483  10 C  pz        
+     9      0.155736   1 C  pz               48      0.156204  10 C  pz        
+    38     -0.139861   9 H  s                19     -0.138841   3 H  s         
+    21      0.135368   4 H  s                14      0.134670   2 C  pz        
+    49      0.134261  11 H  s                 4      0.128588   1 C  py        
+
+ Vector   12  Occ=2.000000D+00  E=-3.841436D-01
+              MO Center= -7.3D-01,  2.6D-01, -3.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.239370   1 C  pz               44     -0.235013  10 C  pz        
+     9      0.191541   1 C  pz               48     -0.187777  10 C  pz        
+    38      0.166825   9 H  s                19     -0.164192   3 H  s         
+    21      0.158708   4 H  s                49     -0.155919  11 H  s         
+    39      0.151759   9 H  s                20     -0.149079   3 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.692133D-01
+              MO Center=  5.2D-02, -9.4D-02,  3.8D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.245163  10 C  px                4      0.196085   1 C  py        
+    46      0.192914  10 C  px               51      0.174460  12 H  s         
+    23     -0.173351   5 H  s                24     -0.163975   5 H  s         
+    52      0.164603  12 H  s                 8      0.154640   1 C  py        
+    28     -0.153905   6 C  py                5     -0.129459   1 C  pz        
+
+ Vector   14  Occ=2.000000D+00  E=-3.650523D-01
+              MO Center= -8.0D-02, -2.3D-02, -3.9D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.228952   2 C  px               27     -0.205740   6 C  px        
+     3     -0.203654   1 C  px               42     -0.180554  10 C  px        
+     7     -0.157237   1 C  px               46     -0.154618  10 C  px        
+    16      0.144017   2 C  px               50      0.115399  11 H  s         
+    31     -0.113165   6 C  px               22      0.111057   4 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.342366D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.227518   2 C  py               43     -0.219261  10 C  py        
+     3     -0.203783   1 C  px               47     -0.171322  10 C  py        
+    12      0.157351   2 C  px                7     -0.156198   1 C  px        
+    17      0.156812   2 C  py               35      0.153431   7 H  s         
+    37     -0.153744   8 H  s                 4     -0.151266   1 C  py        
+
+ Vector   16  Occ=2.000000D+00  E=-2.416352D-01
+              MO Center=  5.9D-01, -3.7D-01,  2.9D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.325873   6 C  pz               29      0.300520   6 C  pz        
+    18      0.267035   2 C  pz               14      0.262807   2 C  pz        
+    32      0.185076   6 C  py               28      0.171364   6 C  py        
+    13      0.155767   2 C  py               17      0.154767   2 C  py        
+    20      0.126496   3 H  s                39      0.127004   9 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.555972D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.6D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.549318   6 C  pz               18      0.522532   2 C  pz        
+    14      0.319226   2 C  pz               32     -0.314124   6 C  py        
+    17      0.311480   2 C  py               29     -0.293921   6 C  pz        
+    39      0.276454   9 H  s                20      0.273566   3 H  s         
+    22     -0.249706   4 H  s                50     -0.242977  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.199600D-01
+              MO Center= -1.9D-01,  2.8D-02, -1.1D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.244341   1 C  s                45      1.231690  10 C  s         
+    52     -0.695307  12 H  s                24     -0.681382   5 H  s         
+    30      0.660282   6 C  s                22     -0.635293   4 H  s         
+    20     -0.626118   3 H  s                50     -0.627984  11 H  s         
+    39     -0.616976   9 H  s                37     -0.537299   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.580551D-01
+              MO Center= -1.7D-01,  1.6D-01, -1.6D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.825329  12 H  s                46     -0.807727  10 C  px        
+    24      0.745216   5 H  s                50     -0.685390  11 H  s         
+    39     -0.665272   9 H  s                22     -0.653253   4 H  s         
+    20     -0.606655   3 H  s                37      0.536415   8 H  s         
+     8      0.508066   1 C  py                7     -0.445325   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.662286D-01
+              MO Center=  5.3D-01, -5.1D-01,  3.7D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.012090   7 H  s                37     -0.898652   8 H  s         
+    32      0.661525   6 C  py               24      0.574507   5 H  s         
+     6      0.551456   1 C  s                45     -0.550827  10 C  s         
+     8      0.529015   1 C  py               52     -0.429453  12 H  s         
+    22     -0.416350   4 H  s                20     -0.414225   3 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.833765D-01
+              MO Center= -5.9D-01,  1.2D-01, -2.8D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.669376   1 C  s                45     -1.601831  10 C  s         
+    24     -0.863004   5 H  s                39      0.774905   9 H  s         
+    52      0.777651  12 H  s                20     -0.769258   3 H  s         
+    22     -0.736777   4 H  s                50      0.728259  11 H  s         
+     7     -0.305597   1 C  px               47     -0.299458  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.934653D-01
+              MO Center=  8.4D-01, -5.0D-01,  2.7D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.669837   6 C  s                35     -1.004926   7 H  s         
+    37     -0.980664   8 H  s                45     -0.822294  10 C  s         
+     6     -0.662273   1 C  s                52      0.665439  12 H  s         
+    24      0.643256   5 H  s                39      0.543140   9 H  s         
+    20      0.412384   3 H  s                 8      0.372695   1 C  py        
+
+ Vector   23  Occ=0.000000D+00  E= 1.981464D-01
+              MO Center= -5.8D-01,  1.0D-01, -1.3D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22     -0.908432   4 H  s                20      0.893716   3 H  s         
+     9      0.852702   1 C  pz               50     -0.855597  11 H  s         
+    30     -0.782934   6 C  s                39      0.748337   9 H  s         
+    48      0.726792  10 C  pz               35      0.489350   7 H  s         
+    47      0.437439  10 C  py               37      0.409439   8 H  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.041442D-01
+              MO Center= -8.7D-01,  4.2D-01, -5.1D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.034372  11 H  s                39     -1.021566   9 H  s         
+    20      0.963839   3 H  s                22     -0.944897   4 H  s         
+    48     -0.812913  10 C  pz                9      0.767887   1 C  pz        
+    47     -0.520837  10 C  py                8      0.449060   1 C  py        
+    44     -0.209544  10 C  pz                5      0.200264   1 C  pz        
+
+ Vector   25  Occ=0.000000D+00  E= 2.353757D-01
+              MO Center=  2.6D-01, -1.2D-01,  1.0D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.076650  12 H  s                24      1.029434   5 H  s         
+    46      0.880252  10 C  px               37      0.764536   8 H  s         
+    35     -0.716565   7 H  s                 8      0.601083   1 C  py        
+    22     -0.536939   4 H  s                 7     -0.518501   1 C  px        
+    50      0.507637  11 H  s                32     -0.482317   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.491088D-01
+              MO Center= -2.4D-01,  7.3D-03, -1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.845964   2 C  s                 6     -1.120756   1 C  s         
+    45     -1.059232  10 C  s                47      0.927256  10 C  py        
+     7     -0.919848   1 C  px               30     -0.688540   6 C  s         
+    16     -0.600448   2 C  px                8     -0.593095   1 C  py        
+    48     -0.514710  10 C  pz               18     -0.311096   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.448732D-01
+              MO Center=  2.6D-01, -2.0D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.805432   2 C  py                7      1.301796   1 C  px        
+    16      1.267163   2 C  px               32     -1.146456   6 C  py        
+     6      1.122525   1 C  s                37      1.114288   8 H  s         
+    45     -1.115682  10 C  s                47      1.113144  10 C  py        
+    35     -1.093170   7 H  s                18     -0.799301   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.360870D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.857422   6 C  s                16     -2.559429   2 C  px        
+    31     -2.386215   6 C  px               15     -2.329345   2 C  s         
+    18     -1.231764   2 C  pz               17      1.202218   2 C  py        
+    32      1.156490   6 C  py               33     -1.137886   6 C  pz        
+     8     -0.844435   1 C  py               46      0.812817  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.488770D-01
+              MO Center= -3.7D-01,  8.6D-02, -1.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.623637  10 C  px                8      0.575568   1 C  py        
+    42      0.470051  10 C  px                4     -0.449885   1 C  py        
+     9     -0.365511   1 C  pz               23      0.366389   5 H  s         
+    51      0.358223  12 H  s                27     -0.299672   6 C  px        
+     5      0.270300   1 C  pz               47     -0.265090  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.920065D-01
+              MO Center= -9.9D-02, -2.3D-01,  5.3D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.940300   1 C  px               32     -0.607878   6 C  py        
+     3     -0.601650   1 C  px               47      0.584665  10 C  py        
+    31     -0.417430   6 C  px               46     -0.415335  10 C  px        
+    48     -0.414231  10 C  pz               43     -0.387352  10 C  py        
+    16      0.369235   2 C  px               17      0.337154   2 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.017706D-01
+              MO Center=  3.4D-01, -2.5D-01,  1.4D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.566626   6 C  pz                9      0.534067   1 C  pz        
+    33      0.486280   6 C  pz               47      0.459598  10 C  py        
+    14     -0.455588   2 C  pz               48      0.403971  10 C  pz        
+    13     -0.289562   2 C  py                5     -0.267773   1 C  pz        
+    32      0.265059   6 C  py               28     -0.258934   6 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.103562D-01
+              MO Center= -7.5D-03,  1.4D-01, -9.0D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.844719   2 C  px               47     -0.840541  10 C  py        
+    15     -0.716285   2 C  s                 7      0.679179   1 C  px        
+     8      0.596632   1 C  py               48      0.587233  10 C  pz        
+    43      0.549267  10 C  py                3     -0.508591   1 C  px        
+    30     -0.501226   6 C  s                18      0.468271   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.679013D-01
+              MO Center= -3.7D-01,  8.1D-02, -1.4D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.882925   1 C  pz               48     -0.881436  10 C  pz        
+     8      0.536165   1 C  py               44      0.521078  10 C  pz        
+     5     -0.515185   1 C  pz               47     -0.510947  10 C  py        
+    19      0.330301   3 H  s                38     -0.329290   9 H  s         
+     4     -0.318103   1 C  py               21     -0.316538   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.127709D-01
+              MO Center=  7.2D-01, -4.1D-01,  3.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.830586   6 C  pz               29     -0.723020   6 C  pz        
+    32      0.495776   6 C  py               18     -0.450015   2 C  pz        
+    28     -0.433564   6 C  py               14      0.403244   2 C  pz        
+    17     -0.327958   2 C  py               13      0.254417   2 C  py        
+    38     -0.249986   9 H  s                19     -0.243920   3 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.418305D-01
+              MO Center=  2.9D-02, -1.4D-01,  4.4D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.039344   2 C  py               47      0.805647  10 C  py        
+     7      0.675237   1 C  px               13     -0.637240   2 C  py        
+    16      0.639619   2 C  px                8      0.491132   1 C  py        
+    48     -0.474347  10 C  pz               18     -0.456800   2 C  pz        
+    23      0.390899   5 H  s                34      0.372210   7 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.493910D-01
+              MO Center=  1.2D+00, -6.7D-01,  6.1D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.675715   8 H  s                31      0.661238   6 C  px        
+    34     -0.580516   7 H  s                30      0.509867   6 C  s         
+     7      0.502087   1 C  px               12     -0.479802   2 C  px        
+    27     -0.471486   6 C  px               46      0.335954  10 C  px        
+    33      0.311268   6 C  pz               32     -0.266460   6 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 9.002155D-01
+              MO Center= -9.9D-02, -2.0D-03, -3.2D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.729155   2 C  px               30     -1.433217   6 C  s         
+    18      1.147213   2 C  pz               46     -1.088588  10 C  px        
+     9     -0.829881   1 C  pz                6      0.800820   1 C  s         
+    45      0.778371  10 C  s                 8      0.723349   1 C  py        
+    17     -0.659031   2 C  py               24      0.592744   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.305910D-01
+              MO Center= -1.3D-01, -2.2D-02, -8.6D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.163938  10 C  pz                9      1.085360   1 C  pz        
+    18     -1.045708   2 C  pz                8      0.907059   1 C  py        
+    17     -0.871673   2 C  py               47      0.743062  10 C  py        
+    16      0.647012   2 C  px               50     -0.619256  11 H  s         
+    22     -0.612472   4 H  s                46     -0.533660  10 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 9.725422D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.959941   2 C  px               30     -0.771511   6 C  s         
+    18      0.509575   2 C  pz               38      0.496700   9 H  s         
+    46     -0.495358  10 C  px               19      0.492300   3 H  s         
+    21      0.487101   4 H  s                49      0.487971  11 H  s         
+    17     -0.467472   2 C  py                8      0.461717   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.938441D-01
+              MO Center=  1.2D-01, -1.3D-01,  3.3D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.322850  10 C  px               17     -1.051906   2 C  py        
+     8      0.926412   1 C  py               52     -0.776174  12 H  s         
+    24      0.771391   5 H  s                16     -0.759526   2 C  px        
+     9     -0.720659   1 C  pz                6     -0.709910   1 C  s         
+    35      0.703218   7 H  s                37     -0.700328   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043518D+00
+              MO Center= -7.2D-01,  2.3D-01, -3.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.697097   3 H  s                18      0.683571   2 C  pz        
+    39      0.640209   9 H  s                50     -0.636075  11 H  s         
+    22     -0.603124   4 H  s                19     -0.581682   3 H  s         
+    38     -0.567499   9 H  s                21      0.552008   4 H  s         
+    49      0.550103  11 H  s                14     -0.384328   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.052987D+00
+              MO Center=  9.2D-01, -5.4D-01,  4.9D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.456270   6 C  py               35      1.312822   7 H  s         
+    37     -1.290329   8 H  s                31      0.950004   6 C  px        
+    46     -0.765497  10 C  px               28     -0.725188   6 C  py        
+    33     -0.619537   6 C  pz                8     -0.564054   1 C  py        
+    24     -0.509176   5 H  s                22      0.501336   4 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077495D+00
+              MO Center= -9.7D-01,  3.6D-01, -5.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -0.997387   9 H  s                20      0.991745   3 H  s         
+    50      0.930781  11 H  s                22     -0.917804   4 H  s         
+    38      0.617723   9 H  s                19     -0.603488   3 H  s         
+     9      0.589626   1 C  pz               48     -0.571138  10 C  pz        
+    49     -0.559262  11 H  s                21      0.550264   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.086590D+00
+              MO Center= -1.1D-01, -1.2D-01,  4.5D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.795911   5 H  s                51     -0.743131  12 H  s         
+    24     -0.612254   5 H  s                32     -0.580615   6 C  py        
+    52      0.548158  12 H  s                17     -0.503219   2 C  py        
+    46      0.442006  10 C  px               31     -0.432215   6 C  px        
+    16     -0.401128   2 C  px                7     -0.386884   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110360D+00
+              MO Center=  3.4D-01, -1.8D-01,  1.4D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.936743   5 H  s                52      0.941375  12 H  s         
+    51     -0.780914  12 H  s                23     -0.739675   5 H  s         
+    31      0.669066   6 C  px               37     -0.648696   8 H  s         
+    35     -0.605972   7 H  s                27     -0.413600   6 C  px        
+    30      0.392647   6 C  s                 6     -0.343644   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.145409D+00
+              MO Center= -6.6D-01,  3.0D-01, -3.7D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.850758  12 H  s                 8      0.801955   1 C  py        
+    24      0.777059   5 H  s                47      0.757161  10 C  py        
+    46      0.634861  10 C  px               45      0.570639  10 C  s         
+     6     -0.544256   1 C  s                21     -0.492491   4 H  s         
+    49      0.491017  11 H  s                19     -0.488132   3 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167280D+00
+              MO Center=  2.5D-01, -2.1D-01,  1.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.738399   2 C  px               30     -1.656222   6 C  s         
+    31      1.394128   6 C  px               17     -1.336436   2 C  py        
+    18      1.336861   2 C  pz               35     -0.725433   7 H  s         
+    37     -0.723684   8 H  s                15      0.716471   2 C  s         
+    45      0.685224  10 C  s                 6      0.681445   1 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.423548D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.288493   6 C  s                26     -1.248546   6 C  s         
+    11     -0.931012   2 C  s                15      0.904597   2 C  s         
+    16     -0.797372   2 C  px               37     -0.613458   8 H  s         
+    35     -0.600205   7 H  s                 2     -0.540686   1 C  s         
+    41     -0.543041  10 C  s                45      0.522608  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.513430D+00
+              MO Center=  6.4D-01, -4.1D-01,  3.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.094318   2 C  py               16      2.185018   2 C  px        
+    32     -2.193472   6 C  py               31     -1.449229   6 C  px        
+    45     -1.411557  10 C  s                 6      1.350598   1 C  s         
+    18     -1.355566   2 C  pz               33      0.977495   6 C  pz        
+     7      0.864652   1 C  px               35     -0.756130   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742363D+00
+              MO Center=  4.5D-01, -2.7D-01,  1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.730965   6 C  s                 6     -1.940392   1 C  s         
+    45     -1.866842  10 C  s                15     -1.795080   2 C  s         
+    16     -1.704054   2 C  px               26     -1.312206   6 C  s         
+    41      0.954220  10 C  s                 2      0.930917   1 C  s         
+    31     -0.928573   6 C  px               18     -0.753208   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.912082D+00
+              MO Center=  4.2D-02, -8.7D-02,  1.8D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.938563   2 C  s                45     -2.726630  10 C  s         
+     6     -2.645559   1 C  s                30     -2.180287   6 C  s         
+    11     -1.622973   2 C  s                41      0.969323  10 C  s         
+     2      0.943856   1 C  s                 7     -0.605235   1 C  px        
+    31      0.573775   6 C  px               52      0.500484  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034623D+00
+              MO Center= -5.2D-01,  1.5D-01, -2.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.091298   1 C  s                45     -4.008029  10 C  s         
+    17      2.222926   2 C  py               16      1.603622   2 C  px        
+     2     -1.505161   1 C  s                41      1.477445  10 C  s         
+    18     -0.972921   2 C  pz               32     -0.870759   6 C  py        
+     7      0.759513   1 C  px               47      0.716902  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16497059 y =  -0.23913876 z =   0.08359473
+
+ moments of inertia (a.u.)
+ ------------------
+         216.018447122094         -22.640793131083         -23.749929741171
+         -22.640793131083         251.100200782710          78.984854592008
+         -23.749929741171          78.984854592008         341.457273952322
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.160151     -2.137146     -2.137146      4.114142
+     1   0 1 0      0.068611      3.582233      3.582233     -7.095855
+     1   0 0 1     -0.097085     -1.049986     -1.049986      2.002886
+
+     2   2 0 0    -19.108182    -70.943931    -70.943931    122.779681
+     2   1 1 0      0.284266     -6.956775     -6.956775     14.197816
+     2   1 0 1      0.184231     -7.193761     -7.193761     14.571753
+     2   0 2 0    -19.402123    -61.059211    -61.059211    102.716298
+     2   0 1 1     -0.799597     24.758979     24.758979    -50.317556
+     2   0 0 2    -20.396497    -32.036818    -32.036818     43.677138
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.244579  -1.567217   0.357985    0.000037   0.000238   0.000153
+   2 C       0.324129  -0.313540   0.188195   -0.000500   0.000068   0.000443
+   3 H      -2.943294  -1.999679  -1.547303    0.000633   0.000523   0.000176
+   4 H      -3.624673  -0.293576   1.240721   -0.000251   0.000055  -0.000416
+   5 H      -2.166663  -3.321934   1.446510   -0.000048   0.000164  -0.000219
+   6 C       2.412343  -1.314592   1.187413   -0.000313   0.000019   0.000401
+   7 H       2.399792  -3.100317   2.199448    0.001007  -0.000599  -0.000132
+   8 H       4.231185  -0.384262   0.996701   -0.000262   0.000088  -0.000556
+   9 H      -0.212613   1.805750  -3.249981    0.000231  -0.000336   0.000206
+  10 C       0.365204   2.144567  -1.285423   -0.000216  -0.000257   0.000260
+  11 H      -0.964171   3.517342  -0.478407    0.000268   0.000265  -0.000441
+  12 H       2.251991   2.985518  -1.293824   -0.000585  -0.000227   0.000123
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ neb: finished bead                     8
+ neb: final energy  -156.37313419043409     
+ neb: running bead                     9
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:    126.5
+   Time prior to 1st pass:    126.5
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3732137492 -2.76D+02  1.49D-05  3.35D-07   126.6
+ d= 0,ls=0.0,diis     2   -156.3732137592 -1.00D-08  1.10D-05  3.61D-07   126.6
+ d= 0,ls=0.0,diis     3   -156.3732137993 -4.01D-08  3.58D-06  5.76D-08   126.6
+
+
+         Total DFT energy =     -156.373213799283
+      One electron energy =     -444.568884406045
+           Coulomb energy =      193.550018527542
+    Exchange-Corr. energy =      -24.589261797903
+ Nuclear repulsion energy =      119.234913877124
+
+ Numeric. integr. density =       31.999995430267
+
+     Total iterative time =      0.1s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.013007D+01
+              MO Center=  1.7D-01, -1.7D-01,  9.2D-02, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985518   2 C  s                11      0.109942   2 C  s         
+    15     -0.094821   2 C  s                30      0.033063   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011305D+01
+              MO Center= -6.8D-01, -1.0D-01, -1.3D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.783329   1 C  s                40     -0.599821  10 C  s         
+     2      0.090743   1 C  s                 6     -0.079802   1 C  s         
+    41     -0.070209  10 C  s                45      0.063605  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011253D+01
+              MO Center= -3.1D-01,  4.1D-01, -3.6D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.782600  10 C  s                 1      0.598877   1 C  s         
+    41      0.087920  10 C  s                45     -0.070033  10 C  s         
+     2      0.066560   1 C  s                 6     -0.051212   1 C  s         
+    10      0.027818   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010171D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985090   6 C  s                26      0.106428   6 C  s         
+    30     -0.080906   6 C  s                15      0.025149   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.028294D-01
+              MO Center=  1.2D-01, -1.4D-01,  5.5D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.333087   2 C  s                 6      0.239899   1 C  s         
+    45      0.239255  10 C  s                30      0.198884   6 C  s         
+    11      0.171756   2 C  s                10     -0.162038   2 C  s         
+    26      0.113585   6 C  s                25     -0.102889   6 C  s         
+     1     -0.099634   1 C  s                40     -0.099723  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.902300D-01
+              MO Center= -4.6D-01,  9.9D-02, -2.1D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.469070   1 C  s                45     -0.454533  10 C  s         
+     1     -0.153758   1 C  s                40      0.148944  10 C  s         
+     2      0.145377   1 C  s                41     -0.140713  10 C  s         
+    13     -0.108012   2 C  py               23      0.094338   5 H  s         
+    51     -0.092327  12 H  s                19      0.086330   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.785442D-01
+              MO Center=  4.1D-01, -2.4D-01,  1.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.416810   6 C  s                45     -0.303967  10 C  s         
+     6     -0.280033   1 C  s                26      0.172842   6 C  s         
+    25     -0.163929   6 C  s                12      0.159917   2 C  px        
+    40      0.099357  10 C  s                34      0.095121   7 H  s         
+    41     -0.095521  10 C  s                36      0.094699   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.207421D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.463875   2 C  s                30     -0.283059   6 C  s         
+     6     -0.186820   1 C  s                45     -0.185387  10 C  s         
+    27     -0.176863   6 C  px               43     -0.140357  10 C  py        
+     3      0.139639   1 C  px               11      0.138867   2 C  s         
+    10     -0.134547   2 C  s                34     -0.126929   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.516529D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.214616   6 C  py                3     -0.173965   1 C  px        
+    13      0.160497   2 C  py               34     -0.145528   7 H  s         
+    27      0.142803   6 C  px               36      0.141784   8 H  s         
+    32      0.138655   6 C  py               12      0.117423   2 C  px        
+    35     -0.117547   7 H  s                42      0.117965  10 C  px        
+
+ Vector   10  Occ=2.000000D+00  E=-4.435457D-01
+              MO Center=  1.7D-01, -1.8D-01,  9.5D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.196508   1 C  py               12     -0.190855   2 C  px        
+    42     -0.190514  10 C  px               27      0.183822   6 C  px        
+    23     -0.152265   5 H  s                51     -0.148993  12 H  s         
+     8      0.140649   1 C  py               46     -0.140024  10 C  px        
+    16     -0.126201   2 C  px               30      0.124739   6 C  s         
+
+ Vector   11  Occ=2.000000D+00  E=-4.297837D-01
+              MO Center= -5.7D-01,  1.9D-01, -2.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.212486   1 C  pz               44      0.212208  10 C  pz        
+     9      0.156520   1 C  pz               48      0.156682  10 C  pz        
+    38     -0.138550   9 H  s                19     -0.137858   3 H  s         
+    21      0.136421   4 H  s                14      0.134977   2 C  pz        
+    49      0.135602  11 H  s                 4      0.127581   1 C  py        
+
+ Vector   12  Occ=2.000000D+00  E=-3.842119D-01
+              MO Center= -7.3D-01,  2.6D-01, -3.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.238095   1 C  pz               44     -0.236134  10 C  pz        
+     9      0.190562   1 C  pz               48     -0.188833  10 C  pz        
+    38      0.164472   9 H  s                19     -0.162528   3 H  s         
+    21      0.160493   4 H  s                49     -0.158632  11 H  s         
+    39      0.149597   9 H  s                20     -0.147607   3 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.691713D-01
+              MO Center=  5.3D-02, -1.0D-01,  2.9D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.244778  10 C  px                4      0.195555   1 C  py        
+    46      0.192669  10 C  px               23     -0.173787   5 H  s         
+    51      0.174537  12 H  s                24     -0.164380   5 H  s         
+    52      0.164861  12 H  s                 8      0.154241   1 C  py        
+    28     -0.154318   6 C  py                5     -0.131284   1 C  pz        
+
+ Vector   14  Occ=2.000000D+00  E=-3.648702D-01
+              MO Center= -8.3D-02, -3.4D-02, -4.3D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.227898   2 C  px                3     -0.203915   1 C  px        
+    27     -0.204805   6 C  px               42     -0.179410  10 C  px        
+     7     -0.157704   1 C  px               46     -0.153684  10 C  px        
+    16      0.143357   2 C  px               31     -0.112697   6 C  px        
+    50      0.112632  11 H  s                14      0.111587   2 C  pz        
+
+ Vector   15  Occ=2.000000D+00  E=-3.343849D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.227269   2 C  py               43     -0.220482  10 C  py        
+     3     -0.204768   1 C  px               47     -0.172339  10 C  py        
+    12      0.157962   2 C  px                7     -0.156873   1 C  px        
+    17      0.156791   2 C  py               35      0.153463   7 H  s         
+    37     -0.153643   8 H  s                 4     -0.149933   1 C  py        
+
+ Vector   16  Occ=2.000000D+00  E=-2.416801D-01
+              MO Center=  5.9D-01, -3.7D-01,  2.9D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.323400   6 C  pz               29      0.298435   6 C  pz        
+    18      0.265585   2 C  pz               14      0.262637   2 C  pz        
+    32      0.187806   6 C  py               28      0.173652   6 C  py        
+    13      0.155867   2 C  py               17      0.155941   2 C  py        
+    20      0.125763   3 H  s                39      0.126182   9 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.563131D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.6D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.546356   6 C  pz               18      0.523268   2 C  pz        
+    14      0.318608   2 C  pz               32     -0.318224   6 C  py        
+    17      0.311264   2 C  py               29     -0.292795   6 C  pz        
+    39      0.268611   9 H  s                20      0.266291   3 H  s         
+    22     -0.255562   4 H  s                50     -0.251312  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.199810D-01
+              MO Center= -1.9D-01,  1.7D-02, -1.0D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.240892   1 C  s                45      1.234166  10 C  s         
+    52     -0.695843  12 H  s                24     -0.688202   5 H  s         
+    30      0.661434   6 C  s                22     -0.628114   4 H  s         
+    20     -0.624353   3 H  s                50     -0.624747  11 H  s         
+    39     -0.618815   9 H  s                37     -0.532218   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.580465D-01
+              MO Center= -2.1D-01,  1.1D-01, -1.5D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.806424  12 H  s                46     -0.798115  10 C  px        
+    24      0.761889   5 H  s                50     -0.672213  11 H  s         
+    39     -0.667014   9 H  s                22     -0.656790   4 H  s         
+    20     -0.630635   3 H  s                 8      0.523368   1 C  py        
+    37      0.499740   8 H  s                 7     -0.445016   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.660839D-01
+              MO Center=  5.7D-01, -4.5D-01,  3.4D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.987443   7 H  s                37     -0.925816   8 H  s         
+    32      0.651735   6 C  py                6      0.546472   1 C  s         
+    24      0.548800   5 H  s                45     -0.545814  10 C  s         
+     8      0.513939   1 C  py               52     -0.467877  12 H  s         
+    31      0.418246   6 C  px               46      0.407330  10 C  px        
+
+ Vector   21  Occ=0.000000D+00  E= 1.831826D-01
+              MO Center= -5.8D-01,  1.5D-01, -2.9D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.655794   1 C  s                45     -1.619657  10 C  s         
+    24     -0.839784   5 H  s                52      0.794695  12 H  s         
+    39      0.768191   9 H  s                20     -0.760276   3 H  s         
+    22     -0.750292   4 H  s                50      0.740104  11 H  s         
+     7     -0.310475   1 C  px               47     -0.307549  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.941781D-01
+              MO Center=  1.0D+00, -6.0D-01,  4.3D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.788074   6 C  s                35     -1.067536   7 H  s         
+    37     -1.048276   8 H  s                45     -0.834812  10 C  s         
+     6     -0.747026   1 C  s                52      0.702395  12 H  s         
+    24      0.690792   5 H  s                39      0.370327   9 H  s         
+    16     -0.335486   2 C  px               18     -0.303886   2 C  pz        
+
+ Vector   23  Occ=0.000000D+00  E= 1.977530D-01
+              MO Center= -7.6D-01,  2.4D-01, -2.8D-01, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22     -0.941102   4 H  s                20      0.921364   3 H  s         
+    50     -0.912881  11 H  s                 9      0.857198   1 C  pz        
+    39      0.854835   9 H  s                48      0.791821  10 C  pz        
+    47      0.473421  10 C  py               30     -0.469832   6 C  s         
+     8      0.448699   1 C  py               18     -0.421266   2 C  pz        
+
+ Vector   24  Occ=0.000000D+00  E= 2.039028D-01
+              MO Center= -9.0D-01,  3.9D-01, -4.9D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.014766  11 H  s                39     -1.006161   9 H  s         
+    20      0.980195   3 H  s                22     -0.967598   4 H  s         
+    48     -0.804573  10 C  pz                9      0.784552   1 C  pz        
+    47     -0.500029  10 C  py                8      0.462305   1 C  py        
+    44     -0.207861  10 C  pz                5      0.204179   1 C  pz        
+
+ Vector   25  Occ=0.000000D+00  E= 2.354367D-01
+              MO Center=  2.5D-01, -1.6D-01,  1.1D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.065746  12 H  s                24      1.040042   5 H  s         
+    46      0.878432  10 C  px               37      0.758112   8 H  s         
+    35     -0.731595   7 H  s                 8      0.589279   1 C  py        
+     7     -0.536387   1 C  px               22     -0.516036   4 H  s         
+    50      0.497270  11 H  s                32     -0.486572   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.488908D-01
+              MO Center= -2.4D-01,  1.5D-02, -1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.843613   2 C  s                 6     -1.102891   1 C  s         
+    45     -1.068803  10 C  s                47      0.933625  10 C  py        
+     7     -0.905375   1 C  px               30     -0.693640   6 C  s         
+     8     -0.602968   1 C  py               16     -0.594070   2 C  px        
+    48     -0.517740  10 C  pz               18     -0.301532   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.448688D-01
+              MO Center=  2.6D-01, -2.0D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.808807   2 C  py                7      1.303102   1 C  px        
+    16      1.267044   2 C  px               32     -1.143725   6 C  py        
+     6      1.123381   1 C  s                45     -1.119259  10 C  s         
+    37      1.110101   8 H  s                47      1.111981  10 C  py        
+    35     -1.098755   7 H  s                18     -0.800803   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.363501D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.853684   6 C  s                16     -2.543925   2 C  px        
+    31     -2.379308   6 C  px               15     -2.333535   2 C  s         
+    18     -1.247327   2 C  pz               17      1.203461   2 C  py        
+    33     -1.162157   6 C  pz               32      1.144099   6 C  py        
+     8     -0.838564   1 C  py               46      0.812078  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.486479D-01
+              MO Center= -3.8D-01,  9.0D-02, -1.9D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.629643  10 C  px                8      0.580083   1 C  py        
+    42      0.472026  10 C  px                4     -0.453562   1 C  py        
+    23      0.364061   5 H  s                 9     -0.361424   1 C  pz        
+    51      0.359768  12 H  s                27     -0.293150   6 C  px        
+     5      0.269407   1 C  pz               15     -0.264938   2 C  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.923295D-01
+              MO Center= -5.5D-02, -1.6D-01,  2.7D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.912657   1 C  px               47      0.622669  10 C  py        
+    32     -0.607054   6 C  py                3     -0.579003   1 C  px        
+    48     -0.437641  10 C  pz               31     -0.422606   6 C  px        
+    43     -0.412159  10 C  py               46     -0.398796  10 C  px        
+    17      0.363076   2 C  py               16      0.325718   2 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.018952D-01
+              MO Center=  3.5D-01, -2.6D-01,  1.6D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.550345   6 C  pz                9      0.517920   1 C  pz        
+    33      0.483769   6 C  pz               14     -0.468607   2 C  pz        
+    48      0.460887  10 C  pz               47      0.370072  10 C  py        
+    28     -0.292635   6 C  py               13     -0.288831   2 C  py        
+    32      0.285634   6 C  py                5     -0.267208   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.102109D-01
+              MO Center= -6.4D-02,  6.8D-02, -8.5D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.877852   2 C  px               47     -0.854870  10 C  py        
+     7      0.737906   1 C  px               15     -0.722348   2 C  s         
+     8      0.582994   1 C  py               43      0.553725  10 C  py        
+     3     -0.546356   1 C  px               48      0.530268  10 C  pz        
+    30     -0.514850   6 C  s                18      0.463386   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.680489D-01
+              MO Center= -3.6D-01,  8.0D-02, -1.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.884120   1 C  pz               48     -0.882557  10 C  pz        
+     8      0.529989   1 C  py                5     -0.515869   1 C  pz        
+    44      0.518279  10 C  pz               47     -0.517192  10 C  py        
+    19      0.325342   3 H  s                38     -0.325441   9 H  s         
+    21     -0.319554   4 H  s                49      0.313397  11 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.129128D-01
+              MO Center=  7.2D-01, -4.2D-01,  3.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.833187   6 C  pz               29     -0.724663   6 C  pz        
+    32      0.496285   6 C  py               18     -0.476775   2 C  pz        
+    28     -0.432475   6 C  py               14      0.412223   2 C  pz        
+    17     -0.312007   2 C  py               13      0.251702   2 C  py        
+    38     -0.246762   9 H  s                19     -0.243198   3 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.422634D-01
+              MO Center= -2.1D-02, -9.7D-02,  4.7D-03, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.043461   2 C  py               47      0.807524  10 C  py        
+     7      0.712760   1 C  px               16      0.680322   2 C  px        
+    13     -0.627039   2 C  py                8      0.501876   1 C  py        
+    48     -0.463439  10 C  pz               18     -0.460417   2 C  pz        
+    23      0.396271   5 H  s                51     -0.386097  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.489642D-01
+              MO Center=  1.3D+00, -7.0D-01,  6.4D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.671019   8 H  s                31      0.665740   6 C  px        
+    34     -0.613546   7 H  s                30      0.521469   6 C  s         
+    27     -0.473498   6 C  px               12     -0.443617   2 C  px        
+     7      0.436389   1 C  px               33      0.320760   6 C  pz        
+    46      0.321967  10 C  px               32     -0.289548   6 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 9.008856D-01
+              MO Center= -1.1D-01, -1.5D-02, -4.7D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.780508   2 C  px               30     -1.462070   6 C  s         
+    46     -1.141819  10 C  px               18      1.028481   2 C  pz        
+     6      0.804314   1 C  s                 8      0.791787   1 C  py        
+    45      0.790496  10 C  s                17     -0.763567   2 C  py        
+     9     -0.733707   1 C  pz               24      0.603170   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.302169D-01
+              MO Center= -1.3D-01, -2.3D-02, -7.7D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.210700  10 C  pz                9      1.172503   1 C  pz        
+    18     -1.153739   2 C  pz                8      0.824075   1 C  py        
+    17     -0.806050   2 C  py               47      0.745502  10 C  py        
+    50     -0.585389  11 H  s                22     -0.581881   4 H  s         
+    14      0.543794   2 C  pz               39      0.515398   9 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.722379D-01
+              MO Center= -5.7D-01,  1.9D-01, -2.9D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.963140   2 C  px               30     -0.770026   6 C  s         
+    46     -0.503683  10 C  px               18      0.496465   2 C  pz        
+    38      0.494026   9 H  s                19      0.491243   3 H  s         
+    21      0.488739   4 H  s                49      0.489405  11 H  s         
+    17     -0.465340   2 C  py                8      0.456406   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.939486D-01
+              MO Center=  1.1D-01, -1.3D-01,  3.9D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.324914  10 C  px               17     -1.054348   2 C  py        
+     8      0.933441   1 C  py               24      0.772426   5 H  s         
+    52     -0.774516  12 H  s                16     -0.747613   2 C  px        
+     9     -0.710749   1 C  pz                6     -0.707054   1 C  s         
+    35      0.699409   7 H  s                37     -0.698000   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043798D+00
+              MO Center= -7.3D-01,  2.5D-01, -3.8D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.677750   2 C  pz               20      0.677433   3 H  s         
+    50     -0.645314  11 H  s                39      0.639157   9 H  s         
+    22     -0.623478   4 H  s                19     -0.574872   3 H  s         
+    38     -0.566028   9 H  s                21      0.559547   4 H  s         
+    49      0.558249  11 H  s                14     -0.382643   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053045D+00
+              MO Center=  9.4D-01, -5.4D-01,  4.8D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.454254   6 C  py               35      1.314988   7 H  s         
+    37     -1.303347   8 H  s                31      0.977772   6 C  px        
+    46     -0.763014  10 C  px               28     -0.723901   6 C  py        
+    33     -0.626052   6 C  pz                8     -0.552065   1 C  py        
+    24     -0.503127   5 H  s                52      0.493477  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077193D+00
+              MO Center= -9.9D-01,  3.8D-01, -5.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.977341   3 H  s                39     -0.979721   9 H  s         
+    50      0.946846  11 H  s                22     -0.939250   4 H  s         
+    38      0.602614   9 H  s                 9      0.591747   1 C  pz        
+    19     -0.594231   3 H  s                48     -0.579545  10 C  pz        
+    49     -0.572449  11 H  s                21      0.568222   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.086044D+00
+              MO Center= -9.2D-02, -8.4D-02,  2.6D-03, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.780541   5 H  s                51     -0.754780  12 H  s         
+    24     -0.593199   5 H  s                32     -0.574405   6 C  py        
+    52      0.561740  12 H  s                17     -0.513663   2 C  py        
+    46      0.441370  10 C  px               31     -0.414702   6 C  px        
+    16     -0.385929   2 C  px                7     -0.375255   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110182D+00
+              MO Center=  3.2D-01, -2.1D-01,  1.4D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.941847   5 H  s                52      0.941351  12 H  s         
+    51     -0.772168  12 H  s                23     -0.753474   5 H  s         
+    31      0.657138   6 C  px               37     -0.636556   8 H  s         
+    35     -0.612444   7 H  s                27     -0.409248   6 C  px        
+    30      0.398610   6 C  s                 6     -0.327672   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.144358D+00
+              MO Center= -6.7D-01,  2.7D-01, -3.6D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.839075  12 H  s                 8      0.804235   1 C  py        
+    24      0.797224   5 H  s                47      0.740908  10 C  py        
+    46      0.628055  10 C  px               45      0.558279  10 C  s         
+     6     -0.543036   1 C  s                19     -0.485592   3 H  s         
+    21     -0.485634   4 H  s                49      0.485873  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167307D+00
+              MO Center=  2.6D-01, -2.1D-01,  1.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.736241   2 C  px               30     -1.654243   6 C  s         
+    31      1.393972   6 C  px               18      1.352543   2 C  pz        
+    17     -1.321362   2 C  py               35     -0.729104   7 H  s         
+    37     -0.728468   8 H  s                15      0.718374   2 C  s         
+     6      0.675505   1 C  s                33      0.677957   6 C  pz        
+
+ Vector   48  Occ=0.000000D+00  E= 1.423274D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.283787   6 C  s                26     -1.248594   6 C  s         
+    11     -0.930604   2 C  s                15      0.904633   2 C  s         
+    16     -0.785096   2 C  px               37     -0.611388   8 H  s         
+    35     -0.604223   7 H  s                 2     -0.541404   1 C  s         
+    41     -0.542643  10 C  s                45      0.519285  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.514809D+00
+              MO Center=  6.5D-01, -4.1D-01,  3.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.100717   2 C  py               16      2.178595   2 C  px        
+    32     -2.180497   6 C  py               31     -1.478727   6 C  px        
+    45     -1.396523  10 C  s                 6      1.364448   1 C  s         
+    18     -1.364562   2 C  pz               33      0.968997   6 C  pz        
+     7      0.867099   1 C  px               35     -0.745100   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742888D+00
+              MO Center=  4.4D-01, -2.8D-01,  2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.741095   6 C  s                 6     -1.915643   1 C  s         
+    45     -1.876782  10 C  s                15     -1.810464   2 C  s         
+    16     -1.675198   2 C  px               26     -1.314259   6 C  s         
+    31     -0.952028   6 C  px               41      0.946549  10 C  s         
+     2      0.933719   1 C  s                18     -0.785658   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.912468D+00
+              MO Center=  3.7D-02, -9.3D-02,  1.5D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.932945   2 C  s                45     -2.712016  10 C  s         
+     6     -2.669021   1 C  s                30     -2.170847   6 C  s         
+    11     -1.620969   2 C  s                41      0.966196  10 C  s         
+     2      0.952877   1 C  s                 7     -0.608936   1 C  px        
+    31      0.573795   6 C  px               52      0.499622  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.033152D+00
+              MO Center= -5.1D-01,  1.5D-01, -2.5D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.075448   1 C  s                45     -4.030610  10 C  s         
+    17      2.239187   2 C  py               16      1.592315   2 C  px        
+     2     -1.497926   1 C  s                41      1.483025  10 C  s         
+    18     -0.985403   2 C  pz               32     -0.867060   6 C  py        
+     7      0.756820   1 C  px               47      0.722013  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16585913 y =  -0.23978053 z =   0.07990430
+
+ moments of inertia (a.u.)
+ ------------------
+         216.720918443347         -23.018949147858         -23.954408767890
+         -23.018949147858         251.009596884876          79.268945474682
+         -23.954408767890          79.268945474682         341.163130983240
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.161252     -2.146826     -2.146826      4.132401
+     1   0 1 0      0.073141      3.591562      3.591562     -7.109982
+     1   0 0 1     -0.088934     -1.006707     -1.006707      1.924481
+
+     2   2 0 0    -19.113673    -70.775699    -70.775699    122.437726
+     2   1 1 0      0.300434     -7.073365     -7.073365     14.447164
+     2   1 0 1      0.198645     -7.253990     -7.253990     14.706624
+     2   0 2 0    -19.414935    -61.142275    -61.142275    102.869616
+     2   0 1 1     -0.805266     24.841271     24.841271    -50.487809
+     2   0 0 2    -20.376860    -32.178205    -32.178205     43.979551
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.240631  -1.572490   0.354429    0.000110   0.000165   0.000069
+   2 C       0.327444  -0.316525   0.173160   -0.000319   0.000039   0.000200
+   3 H      -2.966067  -1.991849  -1.543960    0.000331   0.000289   0.000136
+   4 H      -3.608101  -0.306693   1.267909   -0.000104   0.000004  -0.000228
+   5 H      -2.149686  -3.335254   1.429553   -0.000051   0.000111  -0.000141
+   6 C       2.409004  -1.311794   1.191394   -0.000202   0.000016   0.000186
+   7 H       2.377877  -3.088847   2.217161    0.000580  -0.000277  -0.000055
+   8 H       4.231319  -0.384935   1.019907   -0.000169   0.000007  -0.000260
+   9 H      -0.249934   1.828831  -3.248619    0.000140  -0.000129   0.000089
+  10 C       0.366557   2.146374  -1.292294   -0.000111  -0.000215   0.000195
+  11 H      -0.937550   3.523023  -0.450200    0.000173   0.000118  -0.000249
+  12 H       2.260297   2.972350  -1.327406   -0.000380  -0.000127   0.000059
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ neb: finished bead                     9
+ neb: final energy  -156.37321379928301     
+ neb: sum0a,sum0b,sum0,sum0_old=   4.3157601196602000E-004   3.3744012760857664E-004   3.3744012760857664E-004   4.3157601196602000E-004                    1 T  0.10000000000000002     
+ neb: imax,Gmax=                  134   6.4725877256198994E-003
+
+ neb: Path Energy #                    3
+ neb: ----------------------------
+ neb:                     1  -156.36598747812050     
+ neb:                     2  -156.36936882287819     
+ neb:                     3  -156.37133478965978     
+ neb:                     4  -156.37232205455942     
+ neb:                     5  -156.37265755049657     
+ neb:                     6  -156.37285159304554     
+ neb:                     7  -156.37301197710599     
+ neb:                     8  -156.37313419043409     
+ neb:                     9  -156.37321379928301     
+ neb:                    10  -156.37324210601236     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.156E+03 *                                                                          
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                 *                                                                 
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                           *                                                       
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                    *         *                                    
+ neb:   :                                                       *         *                 
+ neb: -0.156E+03                                                                   *       *
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.550E+01                            0.100E+02
+ neb:                                            Path
+
+ XYZ FILE for bead_list:bead                                              
+ ------------------------------------------
+                   12
+energy=   -156.365987
+C          -1.196454   -0.819891    0.188496
+C           0.159415   -0.148215    0.143678
+H          -1.535961   -1.108139   -0.819209
+H          -1.952773   -0.140405    0.597525
+H          -1.154383   -1.718872    0.803747
+C           1.279547   -0.697498    0.596071
+H           1.263918   -1.621257    1.151172
+H           2.229169   -0.186928    0.476989
+H           0.032117    0.723645   -1.643164
+C           0.197882    1.130242   -0.637214
+H          -0.546717    1.853230   -0.264074
+H           1.179367    1.612240   -0.610464
+                   12
+energy=   -156.369369
+C          -1.196372   -0.820375    0.191929
+C           0.160907   -0.149951    0.145120
+H          -1.530359   -1.101855   -0.819424
+H          -1.954175   -0.139943    0.599111
+H          -1.159424   -1.723335    0.803349
+C           1.280100   -0.696052    0.609504
+H           1.271376   -1.633177    1.146625
+H           2.231547   -0.189665    0.479727
+H           0.012797    0.776472   -1.665696
+C           0.199142    1.127852   -0.644146
+H          -0.552949    1.846431   -0.287596
+H           1.179206    1.612137   -0.610614
+                   12
+energy=   -156.371335
+C          -1.194936   -0.820581    0.194620
+C           0.162639   -0.151307    0.140845
+H          -1.521682   -1.096382   -0.819304
+H          -1.954358   -0.139849    0.599453
+H          -1.164834   -1.725999    0.804135
+C           1.280464   -0.695255    0.616789
+H           1.281914   -1.642612    1.140164
+H           2.234373   -0.194533    0.482704
+H           0.001992    0.827519   -1.689214
+C           0.198155    1.129055   -0.653656
+H          -0.561827    1.843028   -0.310667
+H           1.175858    1.616723   -0.609366
+                   12
+energy=   -156.372322
+C          -1.194198   -0.820888    0.195654
+C           0.164295   -0.154171    0.134560
+H          -1.514330   -1.087152   -0.821198
+H          -1.952947   -0.139495    0.601645
+H          -1.171508   -1.730097    0.801338
+C           1.278774   -0.697004    0.625592
+H           1.289387   -1.651870    1.140184
+H           2.236000   -0.201926    0.495421
+H          -0.008884    0.880000   -1.709635
+C           0.196967    1.132466   -0.661920
+H          -0.564742    1.844924   -0.321331
+H           1.174659    1.618340   -0.608523
+                   12
+energy=   -156.372658
+C          -1.193837   -0.821995    0.194859
+C           0.165423   -0.157359    0.123689
+H          -1.521472   -1.077207   -0.821676
+H          -1.946276   -0.140512    0.613147
+H          -1.169974   -1.736283    0.793780
+C           1.277819   -0.696359    0.627114
+H           1.290676   -1.652604    1.142418
+H           2.236793   -0.203015    0.501453
+H          -0.039208    0.915164   -1.722919
+C           0.193323    1.133977   -0.672197
+H          -0.556917    1.849648   -0.313531
+H           1.176249    1.609812   -0.628363
+                   12
+energy=   -156.372852
+C          -1.192180   -0.824230    0.193122
+C           0.167273   -0.160576    0.115378
+H          -1.533201   -1.069874   -0.821231
+H          -1.937156   -0.144403    0.627309
+H          -1.163165   -1.743459    0.784352
+C           1.277626   -0.696145    0.627308
+H           1.285880   -1.649369    1.148710
+H           2.237553   -0.202603    0.508896
+H          -0.066500    0.930667   -1.723380
+C           0.192407    1.134101   -0.675553
+H          -0.541850    1.854121   -0.292894
+H           1.181264    1.598677   -0.648142
+                   12
+energy=   -156.373012
+C          -1.190101   -0.826494    0.191292
+C           0.169374   -0.163307    0.107557
+H          -1.545355   -1.063457   -0.820228
+H          -1.927631   -0.149147    0.641813
+H          -1.155217   -1.750427    0.774916
+C           1.277243   -0.695899    0.627727
+H           1.278676   -1.645093    1.156250
+H           2.238307   -0.202622    0.517706
+H          -0.090450    0.943134   -1.721649
+C           0.192657    1.134446   -0.677787
+H          -0.525710    1.858193   -0.272075
+H           1.186692    1.588674   -0.666782
+                   12
+energy=   -156.373134
+C          -1.187779   -0.829335    0.189438
+C           0.171522   -0.165918    0.099588
+H          -1.557523   -1.058184   -0.818797
+H          -1.918093   -0.155354    0.656561
+H          -1.146548   -1.757891    0.765460
+C           1.276557   -0.695652    0.628352
+H           1.269915   -1.640617    1.163897
+H           2.239046   -0.203343    0.527431
+H          -0.112510    0.955561   -1.719815
+C           0.193257    1.134855   -0.680216
+H          -0.510217    1.861297   -0.253162
+H           1.191702    1.579867   -0.684662
+                   12
+energy=   -156.373214
+C          -1.185690   -0.832126    0.187556
+C           0.173276   -0.167498    0.091633
+H          -1.569574   -1.054041   -0.817028
+H          -1.909324   -0.162295    0.670948
+H          -1.137564   -1.764940    0.756486
+C           1.274789   -0.694171    0.630459
+H           1.258318   -1.634547    1.173271
+H           2.239117   -0.203699    0.539711
+H          -0.132259    0.967775   -1.719095
+C           0.193974    1.135812   -0.683852
+H          -0.496130    1.864303   -0.238235
+H           1.196097    1.572899   -0.702432
+                   12
+energy=   -156.373242
+C          -1.183899   -0.834919    0.185815
+C           0.175167   -0.168368    0.083646
+H          -1.582181   -1.050120   -0.815213
+H          -1.900812   -0.169417    0.685943
+H          -1.127794   -1.772186    0.747651
+C           1.272938   -0.692498    0.633088
+H           1.244520   -1.628545    1.182902
+H           2.239581   -0.204405    0.552860
+H          -0.150214    0.978976   -1.719460
+C           0.195195    1.137546   -0.688628
+H          -0.483048    1.867591   -0.226070
+H           1.200825    1.567373   -0.720233
+
+      
+     NEB Method
+     algorithm      =         3 (QN Fixed Point - Damped Verlet)
+     maxiter        =        10
+     nbeads         =        10
+     nhist          =        10
+     natoms         =        12
+     system type    =         0
+     stepsize       = 0.100E+00
+     trust          = 0.100E+00
+     kbeads         = 0.100E+01
+     Gmax tolerance = 0.450E-03
+     Grms tolerance = 0.300E-03
+     Xmax tolerance = 0.180E-03
+     Xrms tolerance = 0.120E-03
+     First Replica  = frozen
+     Last Replica   = frozen
+      
+
+     Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
+     ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
+@neb    3    -156.371761    -156.372658    -156.373242    -156.365987  0.00647  0.00097  0.00082  0.00623    127.2
+                                                                    
+
+ it,converged=                    3 F
+ neb: iteration #                    4
+ neb: using fixed point
+ neb: |<s|s>|,<g|s>=   1.7304341976175905E-002   3.1177145409686489E-003
+ neb: taking fixed point step, running internal beads
+ neb: running bead                     2
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:    127.6
+   Time prior to 1st pass:    127.6
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3693245056 -2.76D+02  1.88D-05  7.68D-07   127.6
+ d= 0,ls=0.0,diis     2   -156.3693246573 -1.52D-07  4.61D-06  2.73D-08   127.7
+
+
+         Total DFT energy =     -156.369324657319
+      One electron energy =     -445.815965828025
+           Coulomb energy =      194.183916456114
+    Exchange-Corr. energy =      -24.604267287730
+ Nuclear repulsion energy =      119.866992002322
+
+ Numeric. integr. density =       31.999990873385
+
+     Total iterative time =      0.1s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012692D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.5D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985367   2 C  s                11      0.110221   2 C  s         
+    15     -0.096247   2 C  s                30      0.033629   6 C  s         
+     1     -0.027107   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011373D+01
+              MO Center= -1.2D+00, -8.0D-01,  1.9D-01, r^2= 8.4D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.981876   1 C  s                 2      0.112308   1 C  s         
+     6     -0.095240   1 C  s                40     -0.090758  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011081D+01
+              MO Center=  1.9D-01,  1.1D+00, -6.4D-01, r^2= 8.4D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.981844  10 C  s                41      0.112001  10 C  s         
+    45     -0.093622  10 C  s                 1      0.089428   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009884D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.1D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985162   6 C  s                26      0.106597   6 C  s         
+    30     -0.081686   6 C  s                15      0.025680   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.068954D-01
+              MO Center=  1.3D-01, -1.1D-01,  5.1D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.332580   2 C  s                45      0.247361  10 C  s         
+     6      0.229286   1 C  s                30      0.195033   6 C  s         
+    11      0.171180   2 C  s                10     -0.162519   2 C  s         
+    26      0.112084   6 C  s                40     -0.103529  10 C  s         
+    41      0.102445  10 C  s                25     -0.101456   6 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.911771D-01
+              MO Center= -5.7D-01, -9.2D-02, -1.1D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.508922   1 C  s                45     -0.409049  10 C  s         
+     1     -0.166306   1 C  s                 2      0.157169   1 C  s         
+    40      0.133361  10 C  s                41     -0.125205  10 C  s         
+    23      0.101102   5 H  s                12     -0.100464   2 C  px        
+    13     -0.100590   2 C  py               19      0.093869   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.786716D-01
+              MO Center=  5.0D-01, -1.2D-01,  1.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.414875   6 C  s                45     -0.352674  10 C  s         
+     6     -0.213933   1 C  s                26      0.172735   6 C  s         
+    25     -0.164254   6 C  s                12      0.152130   2 C  px        
+    40      0.114916  10 C  s                41     -0.109992  10 C  s         
+    13     -0.097294   2 C  py               34      0.097732   7 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.181409D-01
+              MO Center=  4.4D-01, -2.7D-01,  2.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.470356   2 C  s                30     -0.279210   6 C  s         
+    45     -0.198741  10 C  s                 6     -0.186412   1 C  s         
+    27     -0.179361   6 C  px                3      0.146658   1 C  px        
+    43     -0.143189  10 C  py               11      0.137720   2 C  s         
+    10     -0.134251   2 C  s                36     -0.125780   8 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.517942D-01
+              MO Center=  4.5D-01, -3.0D-01,  2.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.225224   6 C  py                3     -0.165283   1 C  px        
+    34     -0.158624   7 H  s                32      0.141964   6 C  py        
+    13      0.137755   2 C  py               12      0.135193   2 C  px        
+    36      0.133992   8 H  s                35     -0.127135   7 H  s         
+    43     -0.122548  10 C  py               42      0.120927  10 C  px        
+
+ Vector   10  Occ=2.000000D+00  E=-4.442745D-01
+              MO Center=  2.0D-01, -1.6D-01,  1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      0.192630   6 C  px                4      0.186773   1 C  py        
+    42     -0.179002  10 C  px               12     -0.177092   2 C  px        
+    23     -0.150100   5 H  s                51     -0.149794  12 H  s         
+    30      0.138518   6 C  s                43     -0.137454  10 C  py        
+     8      0.132861   1 C  py               46     -0.131584  10 C  px        
+
+ Vector   11  Occ=2.000000D+00  E=-4.361788D-01
+              MO Center= -4.1D-01,  3.0D-01, -3.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.234435  10 C  pz               38     -0.169485   9 H  s         
+    48      0.168659  10 C  pz                5      0.159940   1 C  pz        
+    39     -0.150401   9 H  s                 4      0.144844   1 C  py        
+    21      0.129088   4 H  s                49      0.128464  11 H  s         
+    43      0.125867  10 C  py               22      0.117377   4 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.878840D-01
+              MO Center= -8.5D-01, -1.2D-02, -3.2D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.277905   1 C  pz                9      0.221987   1 C  pz        
+    19     -0.192684   3 H  s                44     -0.189533  10 C  pz        
+    20     -0.177964   3 H  s                21      0.151503   4 H  s         
+    48     -0.151695  10 C  pz               38      0.148426   9 H  s         
+    43     -0.148109  10 C  py               49     -0.140891  11 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.702645D-01
+              MO Center= -3.1D-01, -5.5D-01,  2.8D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.209713   1 C  py               23     -0.196406   5 H  s         
+    27     -0.194072   6 C  px               24     -0.183846   5 H  s         
+     8      0.170609   1 C  py                3     -0.166759   1 C  px        
+    42      0.145746  10 C  px                5     -0.143193   1 C  pz        
+    36     -0.143117   8 H  s                37     -0.142372   8 H  s         
+
+ Vector   14  Occ=2.000000D+00  E=-3.597149D-01
+              MO Center=  2.1D-01,  5.3D-01, -2.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.270597  10 C  px               12     -0.231919   2 C  px        
+    46      0.225640  10 C  px               51      0.182844  12 H  s         
+    52      0.181749  12 H  s                 3      0.178088   1 C  px        
+    27      0.158007   6 C  px               16     -0.143932   2 C  px        
+    50     -0.143922  11 H  s                 7      0.137019   1 C  px        
+
+ Vector   15  Occ=2.000000D+00  E=-3.333302D-01
+              MO Center=  3.0D-01, -2.0D-01,  1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.253889   2 C  py               43     -0.216900  10 C  py        
+    17      0.175970   2 C  py                3     -0.173273   1 C  px        
+    44      0.170833  10 C  pz               35      0.165580   7 H  s         
+    47     -0.166340  10 C  py                4     -0.158797   1 C  py        
+    28     -0.153786   6 C  py               34      0.149575   7 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.407888D-01
+              MO Center=  6.0D-01, -3.7D-01,  2.9D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.329089   6 C  pz               29      0.302962   6 C  pz        
+    18      0.282284   2 C  pz               14      0.273020   2 C  pz        
+    32      0.184784   6 C  py               28      0.174056   6 C  py        
+    13      0.136374   2 C  py               17      0.135659   2 C  py        
+    39      0.133052   9 H  s                20      0.127681   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.753864D-02
+              MO Center=  5.1D-01, -3.6D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.551185   6 C  pz               18      0.537040   2 C  pz        
+    20      0.340255   3 H  s                14      0.326832   2 C  pz        
+    32     -0.320332   6 C  py               17      0.297569   2 C  py        
+    29     -0.289893   6 C  pz               39      0.291079   9 H  s         
+    22     -0.212371   4 H  s                50     -0.200371  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.181981D-01
+              MO Center= -2.3D-01,  6.6D-02, -1.6D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.240533   1 C  s                45      1.220668  10 C  s         
+    22     -0.666719   4 H  s                39     -0.653562   9 H  s         
+    52     -0.645932  12 H  s                50     -0.641683  11 H  s         
+    24     -0.637991   5 H  s                30      0.639288   6 C  s         
+    20     -0.629539   3 H  s                37     -0.534680   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.554719D-01
+              MO Center= -3.4D-02,  2.0D-01, -1.2D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.862751  12 H  s                46     -0.798878  10 C  px        
+    24      0.779144   5 H  s                50     -0.678725  11 H  s         
+    39     -0.656092   9 H  s                22     -0.595564   4 H  s         
+    37      0.565839   8 H  s                 8      0.480590   1 C  py        
+    20     -0.475430   3 H  s                30     -0.443455   6 C  s         
+
+ Vector   20  Occ=0.000000D+00  E= 1.684584D-01
+              MO Center=  5.2D-01, -5.6D-01,  4.5D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.029060   7 H  s                37     -0.910819   8 H  s         
+    24      0.707072   5 H  s                32      0.680291   6 C  py        
+     8      0.611051   1 C  py               52     -0.470561  12 H  s         
+    22     -0.409373   4 H  s                50      0.398775  11 H  s         
+     6      0.387404   1 C  s                46      0.386013  10 C  px        
+
+ Vector   21  Occ=0.000000D+00  E= 1.833799D-01
+              MO Center= -7.2D-01,  8.9D-02, -3.0D-01, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.779228   1 C  s                45     -1.543817  10 C  s         
+    20     -0.847087   3 H  s                22     -0.842955   4 H  s         
+    39      0.791172   9 H  s                24     -0.757443   5 H  s         
+    50      0.709901  11 H  s                52      0.698827  12 H  s         
+     7     -0.304031   1 C  px               47     -0.233619  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.902503D-01
+              MO Center=  9.0D-02, -8.6D-02, -2.1D-01, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.111586   6 C  s                39      0.887154   9 H  s         
+    37     -0.729067   8 H  s                20      0.678526   3 H  s         
+    50     -0.669440  11 H  s                35     -0.663348   7 H  s         
+    22     -0.646523   4 H  s                45     -0.606020  10 C  s         
+    48      0.592059  10 C  pz                8      0.519847   1 C  py        
+
+ Vector   23  Occ=0.000000D+00  E= 1.997146D-01
+              MO Center=  2.1D-01, -2.1D-01,  2.9D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.437973   6 C  s                35     -0.882944   7 H  s         
+    45     -0.788703  10 C  s                37     -0.775271   8 H  s         
+    22      0.729044   4 H  s                 9     -0.680294   1 C  pz        
+    20     -0.652952   3 H  s                52      0.633240  12 H  s         
+    50      0.622703  11 H  s                 6     -0.529280   1 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.075987D-01
+              MO Center= -8.2D-01,  3.0D-01, -5.4D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.063472   3 H  s                39     -1.027552   9 H  s         
+    50      1.003463  11 H  s                22     -0.841831   4 H  s         
+     9      0.835477   1 C  pz               48     -0.805851  10 C  pz        
+    47     -0.526486  10 C  py                8      0.329225   1 C  py        
+    45     -0.268851  10 C  s                52      0.259962  12 H  s         
+
+ Vector   25  Occ=0.000000D+00  E= 2.354155D-01
+              MO Center=  2.1D-01, -1.9D-01,  2.3D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.066347   5 H  s                52     -1.011668  12 H  s         
+    35     -0.820365   7 H  s                46      0.819045  10 C  px        
+    37      0.689166   8 H  s                 8      0.679044   1 C  py        
+    22     -0.607817   4 H  s                45      0.579449  10 C  s         
+    50      0.569885  11 H  s                32     -0.479034   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.551831D-01
+              MO Center= -2.5D-01, -3.7D-02, -9.9D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.866032   2 C  s                 6     -1.107984   1 C  s         
+    45     -1.080378  10 C  s                 7     -0.998860   1 C  px        
+    47      0.976095  10 C  py               30     -0.734902   6 C  s         
+    16     -0.607360   2 C  px                8     -0.532773   1 C  py        
+    48     -0.373984  10 C  pz               46      0.368587  10 C  px        
+
+ Vector   27  Occ=0.000000D+00  E= 3.452325D-01
+              MO Center=  3.0D-01, -1.4D-01,  1.0D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.787188   2 C  py               16      1.351879   2 C  px        
+     7      1.274854   1 C  px               32     -1.213820   6 C  py        
+    45     -1.211930  10 C  s                37      1.152012   8 H  s         
+    47      1.138411  10 C  py                6      1.122461   1 C  s         
+    35     -1.096871   7 H  s                18     -0.769948   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.331711D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.922587   6 C  s                16     -2.590622   2 C  px        
+    31     -2.433893   6 C  px               15     -2.327178   2 C  s         
+    17      1.274734   2 C  py               32      1.168033   6 C  py        
+    18     -1.152571   2 C  pz               33     -0.984209   6 C  pz        
+     8     -0.852354   1 C  py               46      0.816301  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.503388D-01
+              MO Center= -4.0D-01,  9.6D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.587431  10 C  px                8      0.570695   1 C  py        
+    42      0.460517  10 C  px                4     -0.452703   1 C  py        
+     9     -0.370326   1 C  pz               23      0.365456   5 H  s         
+    51      0.355130  12 H  s                47     -0.348115  10 C  py        
+    15     -0.307306   2 C  s                27     -0.302072   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.898502D-01
+              MO Center= -3.7D-01, -5.7D-01,  1.7D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.072312   1 C  px                3     -0.704216   1 C  px        
+    16      0.637585   2 C  px               32     -0.561020   6 C  py        
+    46     -0.447311  10 C  px               31     -0.410512   6 C  px        
+     6      0.360161   1 C  s                48     -0.351209  10 C  pz        
+    27      0.321152   6 C  px               15     -0.300043   2 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.050893D-01
+              MO Center=  4.1D-01, -4.9D-02,  4.1D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.825129  10 C  py               29     -0.605097   6 C  pz        
+     9      0.570893   1 C  pz               33      0.553197   6 C  pz        
+    43     -0.448627  10 C  py               14     -0.386148   2 C  pz        
+    17      0.383761   2 C  py               16     -0.318976   2 C  px        
+    49     -0.283088  11 H  s                 5     -0.274271   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.176228D-01
+              MO Center=  1.8D-01,  2.2D-01, -3.8D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.705359   2 C  px               47     -0.699523  10 C  py        
+    48      0.652500  10 C  pz                8      0.609830   1 C  py        
+    15     -0.576062   2 C  s                43      0.504115  10 C  py        
+     7      0.491104   1 C  px               44     -0.481947  10 C  pz        
+    30     -0.434655   6 C  s                18      0.414517   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.675393D-01
+              MO Center= -3.0D-01,  1.5D-01, -9.6D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.925552  10 C  pz                9     -0.741636   1 C  pz        
+    47      0.608327  10 C  py               44     -0.583642  10 C  pz        
+     8     -0.579425   1 C  py                5      0.457784   1 C  pz        
+    19     -0.342469   3 H  s                38      0.341177   9 H  s         
+     4      0.318956   1 C  py               21      0.310375   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.156270D-01
+              MO Center=  5.9D-01, -2.4D-01,  3.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.689937   6 C  pz               29     -0.609474   6 C  pz        
+    17     -0.571847   2 C  py               32      0.538593   6 C  py        
+    16      0.523994   2 C  px               30     -0.500610   6 C  s         
+    28     -0.478393   6 C  py               48     -0.456811  10 C  pz        
+     9     -0.322969   1 C  pz               14      0.323638   2 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.426919D-01
+              MO Center=  3.9D-01, -7.0D-02,  1.5D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.818294   2 C  px               17      0.755363   2 C  py        
+    13     -0.644082   2 C  py               47      0.631829  10 C  py        
+    30     -0.549583   6 C  s                 8      0.515463   1 C  py        
+    34      0.474758   7 H  s                48     -0.453140  10 C  pz        
+     9     -0.396246   1 C  pz               51     -0.377225  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.522331D-01
+              MO Center=  9.1D-01, -4.7D-01,  4.7D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.647504   1 C  px               36     -0.644948   8 H  s         
+    12     -0.587963   2 C  px               31      0.491108   6 C  px        
+    17      0.471225   2 C  py               16      0.462916   2 C  px        
+    30      0.458873   6 C  s                34     -0.434866   7 H  s         
+    27     -0.410377   6 C  px               46      0.344534  10 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.819211D-01
+              MO Center= -9.8D-02, -3.2D-01,  2.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.544508   2 C  pz                9     -1.013882   1 C  pz        
+    16      1.009150   2 C  px               30     -0.951203   6 C  s         
+    45      0.741557  10 C  s                46     -0.705079  10 C  px        
+    14     -0.629684   2 C  pz                6      0.573134   1 C  s         
+    17     -0.539916   2 C  py                7     -0.487964   1 C  px        
+
+ Vector   38  Occ=0.000000D+00  E= 9.328693D-01
+              MO Center= -1.8D-01, -2.8D-02, -7.9D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.196417   1 C  py               16      1.178239   2 C  px        
+    17     -1.098948   2 C  py               48      0.996496  10 C  pz        
+    30     -0.881460   6 C  s                46     -0.825341  10 C  px        
+     9      0.725244   1 C  pz               47      0.715751  10 C  py        
+    22     -0.710110   4 H  s                50     -0.703999  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.760839D-01
+              MO Center= -6.5D-01,  1.9D-02, -3.0D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.913592   2 C  px               30     -0.810588   6 C  s         
+    18      0.689907   2 C  pz               20     -0.554136   3 H  s         
+     9     -0.543959   1 C  pz               19      0.534143   3 H  s         
+     8      0.520912   1 C  py               17     -0.497401   2 C  py        
+    38      0.483475   9 H  s                21      0.474942   4 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.934024D-01
+              MO Center=  1.9D-01,  8.7D-02, -7.6D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.428125  10 C  px               17     -1.018190   2 C  py        
+    16     -0.928571   2 C  px               52     -0.897151  12 H  s         
+     6     -0.781999   1 C  s                 9     -0.770830   1 C  pz        
+     8      0.763981   1 C  py               24      0.703638   5 H  s         
+    37     -0.696473   8 H  s                42     -0.684053  10 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.042132D+00
+              MO Center= -6.1D-01, -3.7D-02, -2.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.829289   3 H  s                18      0.697993   2 C  pz        
+    19     -0.636109   3 H  s                50     -0.531996  11 H  s         
+    39      0.526366   9 H  s                37     -0.520768   8 H  s         
+    21      0.515946   4 H  s                22     -0.484598   4 H  s         
+    49      0.486789  11 H  s                31      0.478716   6 C  px        
+
+ Vector   42  Occ=0.000000D+00  E= 1.056012D+00
+              MO Center=  6.5D-01, -4.6D-01,  4.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.386487   6 C  py               35      1.231185   7 H  s         
+    37     -1.229008   8 H  s                31      0.888449   6 C  px        
+    46     -0.790957  10 C  px               22      0.760817   4 H  s         
+    28     -0.684341   6 C  py                8     -0.596139   1 C  py        
+    52      0.551268  12 H  s                33     -0.545710   6 C  pz        
+
+ Vector   43  Occ=0.000000D+00  E= 1.084005D+00
+              MO Center= -4.9D-01,  3.6D-01, -7.7D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.130722   9 H  s                20     -0.909999   3 H  s         
+    50     -0.748161  11 H  s                38     -0.741703   9 H  s         
+    22      0.685508   4 H  s                19      0.544768   3 H  s         
+    48      0.490070  10 C  pz                9     -0.454613   1 C  pz        
+    49      0.436329  11 H  s                44     -0.423724  10 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.088104D+00
+              MO Center= -4.4D-01, -2.1D-01,  1.9D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.817526   5 H  s                24     -0.618323   5 H  s         
+    32     -0.594061   6 C  py               51     -0.576432  12 H  s         
+    46      0.508509  10 C  px               31     -0.492943   6 C  px        
+    49      0.480167  11 H  s                21     -0.471190   4 H  s         
+    22      0.456296   4 H  s                50     -0.426449  11 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.115784D+00
+              MO Center=  1.2D-01, -2.0D-01,  1.3D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.024958   5 H  s                51     -0.751704  12 H  s         
+    52      0.748488  12 H  s                23     -0.717726   5 H  s         
+    35     -0.618505   7 H  s                30      0.547698   6 C  s         
+    37     -0.524544   8 H  s                 6     -0.502100   1 C  s         
+    31      0.495606   6 C  px               16     -0.375520   2 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.147080D+00
+              MO Center= -1.3D-01,  4.9D-01, -3.8D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.027948  10 C  py               52     -0.961740  12 H  s         
+    17      0.700785   2 C  py                6     -0.612185   1 C  s         
+    16     -0.606317   2 C  px               24      0.597697   5 H  s         
+    46      0.594617  10 C  px               50     -0.596845  11 H  s         
+    31     -0.558747   6 C  px               38      0.529475   9 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.164106D+00
+              MO Center=  2.4D-04, -2.9D-01,  2.1D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.614392   2 C  px               30     -1.584767   6 C  s         
+    31      1.376866   6 C  px               17     -1.284378   2 C  py        
+    18      1.140044   2 C  pz               45      0.859371  10 C  s         
+     8      0.777841   1 C  py               35     -0.722985   7 H  s         
+    15      0.638680   2 C  s                12     -0.635006   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.428993D+00
+              MO Center=  5.0D-01, -3.4D-01,  2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.333405   6 C  s                26     -1.262232   6 C  s         
+    11     -0.926836   2 C  s                15      0.881081   2 C  s         
+    16     -0.846877   2 C  px               37     -0.627596   8 H  s         
+    35     -0.600298   7 H  s                 2     -0.549038   1 C  s         
+    45      0.544458  10 C  s                41     -0.528547  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.516651D+00
+              MO Center=  6.6D-01, -4.5D-01,  3.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.087301   2 C  py               32     -2.266129   6 C  py        
+    16      2.241668   2 C  px               45     -1.599460  10 C  s         
+    31     -1.443131   6 C  px               18     -1.343995   2 C  pz        
+     6      1.304525   1 C  s                33      1.041267   6 C  pz        
+     7      0.823961   1 C  px               35     -0.822254   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.752827D+00
+              MO Center=  4.3D-01, -2.5D-01,  1.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.627025   6 C  s                 6     -2.191277   1 C  s         
+    16     -1.827751   2 C  px               45     -1.766741  10 C  s         
+    15     -1.644476   2 C  s                26     -1.283884   6 C  s         
+     2      0.984428   1 C  s                41      0.971438  10 C  s         
+    31     -0.830631   6 C  px               32      0.732464   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.904067D+00
+              MO Center=  1.4D-01, -6.1D-03,  3.7D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.098489   2 C  s                45     -2.934072  10 C  s         
+    30     -2.383220   6 C  s                 6     -2.256980   1 C  s         
+    11     -1.651271   2 C  s                41      1.038530  10 C  s         
+     2      0.786983   1 C  s                31      0.644043   6 C  px        
+    47      0.561720  10 C  py                7     -0.547910   1 C  px        
+
+ Vector   52  Occ=0.000000D+00  E= 2.044091D+00
+              MO Center= -5.8D-01,  8.1D-02, -1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.258442   1 C  s                45     -3.846680  10 C  s         
+    17      2.181532   2 C  py               16      1.650909   2 C  px        
+     2     -1.554934   1 C  s                41      1.439991  10 C  s         
+    18     -0.873379   2 C  pz                7      0.796496   1 C  px        
+    32     -0.794884   6 C  py               47      0.761010  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16271712 y =  -0.23747704 z =   0.11142946
+
+ moments of inertia (a.u.)
+ ------------------
+         209.281261171692         -23.094969311919         -22.051825967051
+         -23.094969311919         248.497598758909          74.738931563685
+         -22.051825967051          74.738931563685         340.291114151985
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.159694     -2.125724     -2.125724      4.091754
+     1   0 1 0      0.045897      3.612593      3.612593     -7.179290
+     1   0 0 1     -0.112644     -1.454276     -1.454276      2.795909
+
+     2   2 0 0    -19.124241    -71.364621    -71.364621    123.605001
+     2   1 1 0      0.367437     -7.130444     -7.130444     14.628325
+     2   1 0 1      0.059197     -6.709454     -6.709454     13.478105
+     2   0 2 0    -19.444633    -60.116804    -60.116804    100.788976
+     2   0 1 1     -0.569588     23.497642     23.497642    -47.564872
+     2   0 0 2    -20.492070    -30.821176    -30.821176     41.150282
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.260839  -1.550901   0.363638   -0.000179   0.000781  -0.002098
+   2 C       0.304307  -0.284134   0.275561   -0.000788   0.001351  -0.001118
+   3 H      -2.892252  -2.083194  -1.547491   -0.002063  -0.001075  -0.001011
+   4 H      -3.692634  -0.264660   1.132987    0.000100   0.000107  -0.001268
+   5 H      -2.190693  -3.257054   1.519358    0.001517   0.001777  -0.001314
+   6 C       2.419190  -1.316074   1.153344   -0.000349   0.000324  -0.005538
+   7 H       2.401851  -3.086549   2.169196   -0.002288   0.004164  -0.000617
+   8 H       4.217138  -0.358887   0.907899   -0.001024   0.001731  -0.002390
+   9 H       0.024528   1.463934  -3.146262    0.005370  -0.014900   0.006586
+  10 C       0.377007   2.130102  -1.216496   -0.000866   0.001650   0.001997
+  11 H      -1.043658   3.488540  -0.542187    0.001246   0.002719   0.006913
+  12 H       2.229479   3.044628  -1.153874   -0.000675   0.001371  -0.000142
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ neb: finished bead                     2
+ neb: final energy  -156.36932465731928     
+ neb: running bead                     3
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:    127.9
+   Time prior to 1st pass:    127.9
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3712801222 -2.76D+02  3.54D-05  2.64D-06   128.0
+ d= 0,ls=0.0,diis     2   -156.3712805518 -4.30D-07  6.51D-06  4.96D-08   128.0
+
+
+         Total DFT energy =     -156.371280551771
+      One electron energy =     -445.401345182724
+           Coulomb energy =      193.973166871366
+    Exchange-Corr. energy =      -24.599715352782
+ Nuclear repulsion energy =      119.656613112369
+
+ Numeric. integr. density =       31.999992095302
+
+     Total iterative time =      0.1s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012803D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.4D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985439   2 C  s                11      0.110129   2 C  s         
+    15     -0.095757   2 C  s                30      0.033359   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011358D+01
+              MO Center= -1.2D+00, -8.0D-01,  1.8D-01, r^2= 1.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.980326   1 C  s                 2      0.112156   1 C  s         
+    40     -0.106821  10 C  s                 6     -0.095128   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011112D+01
+              MO Center=  1.8D-01,  1.1D+00, -6.4D-01, r^2= 1.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.980221  10 C  s                41      0.111716  10 C  s         
+     1      0.105557   1 C  s                45     -0.093118  10 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009988D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.2D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985134   6 C  s                26      0.106535   6 C  s         
+    30     -0.081370   6 C  s                15      0.025489   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.054298D-01
+              MO Center=  1.2D-01, -1.2D-01,  5.6D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.332857   2 C  s                45      0.244399  10 C  s         
+     6      0.233555   1 C  s                30      0.196056   6 C  s         
+    11      0.171362   2 C  s                10     -0.162314   2 C  s         
+    26      0.112523   6 C  s                40     -0.102414  10 C  s         
+    25     -0.101870   6 C  s                41      0.101591  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.907937D-01
+              MO Center= -5.5D-01, -5.7D-02, -1.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.502031   1 C  s                45     -0.416762  10 C  s         
+     1     -0.164314   1 C  s                 2      0.155374   1 C  s         
+    40      0.136057  10 C  s                41     -0.127926  10 C  s         
+    13     -0.100618   2 C  py               23      0.099788   5 H  s         
+    12     -0.098121   2 C  px               19      0.092991   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.787330D-01
+              MO Center=  4.9D-01, -1.3D-01,  1.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.415117   6 C  s                45     -0.348214  10 C  s         
+     6     -0.223987   1 C  s                26      0.172453   6 C  s         
+    25     -0.163843   6 C  s                12      0.153015   2 C  px        
+    40      0.113433  10 C  s                41     -0.108583  10 C  s         
+    34      0.096766   7 H  s                13     -0.094008   2 C  py        
+
+ Vector    8  Occ=2.000000D+00  E=-5.191316D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.468248   2 C  s                30     -0.281383   6 C  s         
+    45     -0.193140  10 C  s                 6     -0.186746   1 C  s         
+    27     -0.179111   6 C  px                3      0.144310   1 C  px        
+    43     -0.141585  10 C  py               11      0.138222   2 C  s         
+    10     -0.134429   2 C  s                34     -0.124877   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.518097D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.227722   6 C  py                3     -0.170069   1 C  px        
+    34     -0.158443   7 H  s                32      0.144854   6 C  py        
+    13      0.144050   2 C  py               12      0.136816   2 C  px        
+    36      0.133054   8 H  s                42      0.127662  10 C  px        
+    35     -0.126703   7 H  s                27      0.117500   6 C  px        
+
+ Vector   10  Occ=2.000000D+00  E=-4.440651D-01
+              MO Center=  1.7D-01, -1.8D-01,  1.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      0.196769   6 C  px                4      0.194177   1 C  py        
+    42     -0.177477  10 C  px               12     -0.175077   2 C  px        
+    23     -0.153504   5 H  s                51     -0.147370  12 H  s         
+     8      0.138792   1 C  py               30      0.132583   6 C  s         
+    43     -0.132289  10 C  py               46     -0.130690  10 C  px        
+
+ Vector   11  Occ=2.000000D+00  E=-4.335444D-01
+              MO Center= -4.7D-01,  2.6D-01, -3.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.224047  10 C  pz                5      0.182804   1 C  pz        
+    48      0.163228  10 C  pz               38     -0.161244   9 H  s         
+    39     -0.145124   9 H  s                 4      0.136161   1 C  py        
+     9      0.133702   1 C  pz               43      0.134246  10 C  py        
+    49      0.129886  11 H  s                21      0.128173   4 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.862869D-01
+              MO Center= -8.0D-01,  7.7D-02, -3.6D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.265856   1 C  pz                9      0.212553   1 C  pz        
+    44     -0.204484  10 C  pz               19     -0.185013   3 H  s         
+    20     -0.170044   3 H  s                48     -0.163023  10 C  pz        
+    38      0.159012   9 H  s                43     -0.152993  10 C  py        
+    21      0.151089   4 H  s                49     -0.142778  11 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.698059D-01
+              MO Center= -2.6D-01, -4.8D-01,  2.5D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.210336   1 C  py               23     -0.195486   5 H  s         
+    24     -0.183848   5 H  s                27     -0.179845   6 C  px        
+     8      0.170034   1 C  py               42      0.167994  10 C  px        
+     3     -0.150825   1 C  px                5     -0.145037   1 C  pz        
+    36     -0.140252   8 H  s                37     -0.137540   8 H  s         
+
+ Vector   14  Occ=2.000000D+00  E=-3.624202D-01
+              MO Center=  1.9D-01,  4.5D-01, -2.0D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.256776  10 C  px               12     -0.231529   2 C  px        
+    46      0.214656  10 C  px                3      0.179191   1 C  px        
+    51      0.168783  12 H  s                27      0.167741   6 C  px        
+    52      0.164635  12 H  s                16     -0.144427   2 C  px        
+    50     -0.144281  11 H  s                 7      0.137673   1 C  px        
+
+ Vector   15  Occ=2.000000D+00  E=-3.338275D-01
+              MO Center=  2.9D-01, -2.1D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.243885   2 C  py               43     -0.215764  10 C  py        
+     3     -0.185096   1 C  px               17      0.168217   2 C  py        
+    47     -0.166447  10 C  py               35      0.160291   7 H  s         
+     4     -0.159408   1 C  py               44      0.157533  10 C  pz        
+    28     -0.150810   6 C  py               37     -0.146576   8 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.410679D-01
+              MO Center=  6.0D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.331350   6 C  pz               29      0.305064   6 C  pz        
+    18      0.278109   2 C  pz               14      0.268857   2 C  pz        
+    32      0.180604   6 C  py               28      0.169555   6 C  py        
+    13      0.144538   2 C  py               17      0.142076   2 C  py        
+    39      0.132010   9 H  s                20      0.128092   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.658766D-02
+              MO Center=  5.2D-01, -3.5D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.554518   6 C  pz               18      0.528628   2 C  pz        
+    14      0.324364   2 C  pz               20      0.325912   3 H  s         
+    32     -0.312253   6 C  py               17      0.303900   2 C  py        
+    39      0.298580   9 H  s                29     -0.292744   6 C  pz        
+    22     -0.216224   4 H  s                50     -0.201981  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.190060D-01
+              MO Center= -2.2D-01,  5.2D-02, -1.3D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.251180   1 C  s                45      1.217779  10 C  s         
+    52     -0.667951  12 H  s                22     -0.663713   4 H  s         
+    24     -0.655507   5 H  s                30      0.645577   6 C  s         
+    50     -0.638000  11 H  s                20     -0.627071   3 H  s         
+    39     -0.628652   9 H  s                37     -0.543025   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.570688D-01
+              MO Center= -8.3D-02,  2.1D-01, -1.3D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.861050  12 H  s                46     -0.800900  10 C  px        
+    24      0.749412   5 H  s                50     -0.689293  11 H  s         
+    22     -0.651715   4 H  s                39     -0.638583   9 H  s         
+    37      0.570932   8 H  s                20     -0.515905   3 H  s         
+     8      0.485572   1 C  py                7     -0.437016   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.679551D-01
+              MO Center=  5.1D-01, -5.6D-01,  4.3D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.040334   7 H  s                37     -0.889687   8 H  s         
+    32      0.680259   6 C  py               24      0.668861   5 H  s         
+     8      0.584297   1 C  py                6      0.450912   1 C  s         
+    45     -0.437719  10 C  s                52     -0.439149  12 H  s         
+    22     -0.418114   4 H  s                50      0.411042  11 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.836760D-01
+              MO Center= -6.7D-01,  7.1D-02, -3.1D-01, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.747580   1 C  s                45     -1.567964  10 C  s         
+    20     -0.836530   3 H  s                24     -0.828998   5 H  s         
+    39      0.801154   9 H  s                22     -0.758572   4 H  s         
+    50      0.723456  11 H  s                52      0.706760  12 H  s         
+     7     -0.283279   1 C  px               47     -0.250093  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.900675D-01
+              MO Center=  3.0D-01, -1.8D-01, -1.3D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.258359   6 C  s                39      0.843995   9 H  s         
+    37     -0.811471   8 H  s                35     -0.750599   7 H  s         
+    45     -0.727636  10 C  s                20      0.617136   3 H  s         
+    22     -0.591066   4 H  s                50     -0.547417  11 H  s         
+    52      0.535092  12 H  s                48      0.522467  10 C  pz        
+
+ Vector   23  Occ=0.000000D+00  E= 2.001858D-01
+              MO Center= -8.3D-02, -2.5D-01,  2.1D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.302381   6 C  s                22      0.817802   4 H  s         
+    35     -0.812417   7 H  s                20     -0.790421   3 H  s         
+     9     -0.783685   1 C  pz               37     -0.673294   8 H  s         
+    45     -0.656751  10 C  s                50      0.628629  11 H  s         
+    52      0.532601  12 H  s                48     -0.518360  10 C  pz        
+
+ Vector   24  Occ=0.000000D+00  E= 2.065620D-01
+              MO Center= -7.5D-01,  4.2D-01, -5.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.055009   9 H  s                50      1.056919  11 H  s         
+    20      0.981729   3 H  s                22     -0.827485   4 H  s         
+    48     -0.826977  10 C  pz                9      0.764860   1 C  pz        
+    47     -0.565767  10 C  py                8      0.347829   1 C  py        
+    52      0.258281  12 H  s                45     -0.248959  10 C  s         
+
+ Vector   25  Occ=0.000000D+00  E= 2.352979D-01
+              MO Center=  2.3D-01, -1.2D-01,  1.8D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.037801   5 H  s                52     -1.041811  12 H  s         
+    46      0.836964  10 C  px               35     -0.776424   7 H  s         
+    37      0.716315   8 H  s                 8      0.671589   1 C  py        
+    22     -0.612309   4 H  s                50      0.559011  11 H  s         
+    45      0.516513  10 C  s                32     -0.475844   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.531793D-01
+              MO Center= -2.5D-01, -2.7D-02, -9.7D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.861944   2 C  s                 6     -1.121956   1 C  s         
+    45     -1.063409  10 C  s                 7     -0.989777   1 C  px        
+    47      0.949805  10 C  py               30     -0.727741   6 C  s         
+    16     -0.604511   2 C  px                8     -0.532745   1 C  py        
+    48     -0.415530  10 C  pz               18     -0.361247   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.455292D-01
+              MO Center=  2.9D-01, -1.5D-01,  1.1D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.793081   2 C  py               16      1.320044   2 C  px        
+     7      1.283638   1 C  px               32     -1.191564   6 C  py        
+    45     -1.172948  10 C  s                37      1.142551   8 H  s         
+    47      1.131718  10 C  py                6      1.116435   1 C  s         
+    35     -1.090565   7 H  s                18     -0.783492   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.332480D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.904896   6 C  s                16     -2.595019   2 C  px        
+    31     -2.420616   6 C  px               15     -2.322730   2 C  s         
+    17      1.244131   2 C  py               32      1.179531   6 C  py        
+    18     -1.165813   2 C  pz               33     -1.007192   6 C  pz        
+     8     -0.853844   1 C  py               46      0.815376  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.501346D-01
+              MO Center= -3.9D-01,  8.3D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.590215  10 C  px                8      0.563529   1 C  py        
+    42      0.457489  10 C  px                4     -0.446678   1 C  py        
+     9     -0.374451   1 C  pz               23      0.368591   5 H  s         
+    51      0.354000  12 H  s                47     -0.323398  10 C  py        
+    27     -0.310578   6 C  px               15     -0.287764   2 C  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.904042D-01
+              MO Center= -3.4D-01, -5.3D-01,  1.6D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.065531   1 C  px                3     -0.695419   1 C  px        
+    16      0.597212   2 C  px               32     -0.585555   6 C  py        
+    46     -0.453880  10 C  px               31     -0.409380   6 C  px        
+    48     -0.361993  10 C  pz                6      0.342571   1 C  s         
+    27      0.305811   6 C  px               47      0.294449  10 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.025976D-01
+              MO Center=  3.9D-01, -4.7D-02,  3.1D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.802810  10 C  py               29     -0.595433   6 C  pz        
+     9      0.566448   1 C  pz               33      0.532733   6 C  pz        
+    43     -0.446653  10 C  py               14     -0.390399   2 C  pz        
+    17      0.365252   2 C  py               16     -0.351304   2 C  px        
+    49     -0.283998  11 H  s                 5     -0.266396   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.156538D-01
+              MO Center=  1.7D-01,  2.1D-01, -3.8D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.710053  10 C  py               16      0.704104   2 C  px        
+    48      0.669776  10 C  pz                8      0.607049   1 C  py        
+    15     -0.609199   2 C  s                43      0.501792  10 C  py        
+     7      0.498292   1 C  px               44     -0.476144  10 C  pz        
+    30     -0.431875   6 C  s                18      0.424449   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.677244D-01
+              MO Center= -3.4D-01,  1.3D-01, -8.8D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.911913  10 C  pz                9     -0.793410   1 C  pz        
+     8     -0.574974   1 C  py               44     -0.566661  10 C  pz        
+    47      0.557902  10 C  py                5      0.478612   1 C  pz        
+    19     -0.346180   3 H  s                38      0.341585   9 H  s         
+     4      0.331091   1 C  py               21      0.307971   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.137432D-01
+              MO Center=  6.5D-01, -2.9D-01,  3.5D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.751236   6 C  pz               29     -0.662624   6 C  pz        
+    32      0.516156   6 C  py               17     -0.492213   2 C  py        
+    28     -0.458211   6 C  py               16      0.428291   2 C  px        
+    48     -0.401374  10 C  pz               30     -0.379260   6 C  s         
+    14      0.336282   2 C  pz                9     -0.286266   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.424679D-01
+              MO Center=  3.1D-01, -1.4D-01,  1.5D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.869041   2 C  py               16      0.722114   2 C  px        
+    47      0.690938  10 C  py               13     -0.644402   2 C  py        
+     8      0.508390   1 C  py               48     -0.505966  10 C  pz        
+    34      0.480563   7 H  s                 7      0.459682   1 C  px        
+    30     -0.397848   6 C  s                51     -0.362164  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.511349D-01
+              MO Center=  9.6D-01, -5.2D-01,  5.0D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.650592   8 H  s                 7      0.642978   1 C  px        
+    12     -0.560697   2 C  px               31      0.532239   6 C  px        
+    30      0.504784   6 C  s                34     -0.462758   7 H  s         
+    17      0.434854   2 C  py               27     -0.434428   6 C  px        
+    16      0.387866   2 C  px               46      0.368926  10 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.868626D-01
+              MO Center= -7.8D-02, -1.9D-01,  1.4D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.527751   2 C  pz               16      1.192173   2 C  px        
+    30     -1.066184   6 C  s                 9     -1.049971   1 C  pz        
+    46     -0.760386  10 C  px               45      0.742233  10 C  s         
+     6      0.638075   1 C  s                14     -0.594846   2 C  pz        
+    48     -0.477908  10 C  pz               20     -0.475062   3 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.341311D-01
+              MO Center= -1.7D-01, -2.0D-02, -8.6D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.190517   2 C  px                8      1.180543   1 C  py        
+    17     -1.064508   2 C  py               48      0.969212  10 C  pz        
+    30     -0.875617   6 C  s                46     -0.859207  10 C  px        
+     9      0.737285   1 C  pz               22     -0.712231   4 H  s         
+    47      0.703642  10 C  py               50     -0.705881  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.746858D-01
+              MO Center= -6.1D-01,  7.8D-02, -3.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.946848   2 C  px               30     -0.803693   6 C  s         
+    18      0.637656   2 C  pz               19      0.520641   3 H  s         
+     8      0.496653   1 C  py               38      0.492698   9 H  s         
+    20     -0.488128   3 H  s                17     -0.481630   2 C  py        
+    21      0.479418   4 H  s                49      0.460908  11 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.941536D-01
+              MO Center=  1.7D-01,  5.5D-03, -4.3D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.386007  10 C  px               17     -1.032289   2 C  py        
+    16     -0.877534   2 C  px               52     -0.859887  12 H  s         
+     8      0.810291   1 C  py                9     -0.775005   1 C  pz        
+     6     -0.759754   1 C  s                24      0.734420   5 H  s         
+    37     -0.700448   8 H  s                35      0.678765   7 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042271D+00
+              MO Center= -6.0D-01,  2.1D-02, -3.1D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.802531   3 H  s                18      0.696279   2 C  pz        
+    19     -0.622042   3 H  s                39      0.563954   9 H  s         
+    50     -0.560780  11 H  s                21      0.508725   4 H  s         
+    38     -0.502010   9 H  s                49      0.496709  11 H  s         
+    37     -0.486678   8 H  s                22     -0.480508   4 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.054875D+00
+              MO Center=  6.9D-01, -4.7D-01,  4.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.399838   6 C  py               35      1.247029   7 H  s         
+    37     -1.221945   8 H  s                31      0.867990   6 C  px        
+    46     -0.785318  10 C  px               22      0.736376   4 H  s         
+    28     -0.693836   6 C  py                8     -0.587977   1 C  py        
+    33     -0.548329   6 C  pz               52      0.550067  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.081533D+00
+              MO Center= -6.6D-01,  3.5D-01, -7.5D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.109631   9 H  s                20     -0.957974   3 H  s         
+    50     -0.823106  11 H  s                22      0.756541   4 H  s         
+    38     -0.717785   9 H  s                19      0.569212   3 H  s         
+     9     -0.520457   1 C  pz               48      0.515286  10 C  pz        
+    49      0.488970  11 H  s                44     -0.435208  10 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.088866D+00
+              MO Center= -3.4D-01, -2.8D-01,  2.0D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.844139   5 H  s                24     -0.649660   5 H  s         
+    51     -0.621398  12 H  s                32     -0.602270   6 C  py        
+    46      0.498443  10 C  px               31     -0.495030   6 C  px        
+    17     -0.461111   2 C  py               49      0.423235  11 H  s         
+    16     -0.416340   2 C  px               21     -0.402051   4 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.114399D+00
+              MO Center=  3.1D-01, -9.0D-02,  9.8D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.954892   5 H  s                52      0.853065  12 H  s         
+    51     -0.797660  12 H  s                23     -0.683808   5 H  s         
+    35     -0.626317   7 H  s                37     -0.593659   8 H  s         
+    31      0.576470   6 C  px               30      0.484673   6 C  s         
+     6     -0.455923   1 C  s                27     -0.385384   6 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.148118D+00
+              MO Center= -4.3D-01,  4.5D-01, -4.1D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.935406  10 C  py               52     -0.917887  12 H  s         
+    24      0.690787   5 H  s                 8      0.668064   1 C  py        
+    46      0.606424  10 C  px                6     -0.585268   1 C  s         
+    50     -0.578724  11 H  s                38      0.517053   9 H  s         
+    49      0.519623  11 H  s                39     -0.474966   9 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.164829D+00
+              MO Center=  1.2D-01, -2.6D-01,  2.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.697518   2 C  px               30     -1.635682   6 C  s         
+    31      1.416825   6 C  px               17     -1.361980   2 C  py        
+    18      1.226465   2 C  pz               45      0.784499  10 C  s         
+    35     -0.740391   7 H  s                 8      0.689545   1 C  py        
+    37     -0.678897   8 H  s                15      0.674873   2 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.427223D+00
+              MO Center=  4.9D-01, -3.3D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.315530   6 C  s                26     -1.257235   6 C  s         
+    11     -0.927188   2 C  s                15      0.887990   2 C  s         
+    16     -0.831351   2 C  px               37     -0.624127   8 H  s         
+    35     -0.596994   7 H  s                45      0.548139  10 C  s         
+     2     -0.544509   1 C  s                41     -0.537410  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.515215D+00
+              MO Center=  6.5D-01, -4.4D-01,  3.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.084275   2 C  py               32     -2.256925   6 C  py        
+    16      2.228945   2 C  px               45     -1.554674  10 C  s         
+    31     -1.420145   6 C  px               18     -1.339423   2 C  pz        
+     6      1.303905   1 C  s                33      1.024764   6 C  pz        
+     7      0.830745   1 C  px               35     -0.811011   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.749481D+00
+              MO Center=  4.4D-01, -2.5D-01,  1.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.671145   6 C  s                 6     -2.120595   1 C  s         
+    16     -1.822893   2 C  px               45     -1.781807  10 C  s         
+    15     -1.708970   2 C  s                26     -1.294195   6 C  s         
+    41      0.969044  10 C  s                 2      0.959620   1 C  s         
+    31     -0.850968   6 C  px               32      0.700794   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.907329D+00
+              MO Center=  1.0D-01, -3.2D-02,  3.4D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.038142   2 C  s                45     -2.871227  10 C  s         
+     6     -2.404877   1 C  s                30     -2.293062   6 C  s         
+    11     -1.643111   2 C  s                41      1.016055  10 C  s         
+     2      0.842456   1 C  s                31      0.613159   6 C  px        
+     7     -0.571308   1 C  px               47      0.522268  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.040245D+00
+              MO Center= -5.7D-01,  1.0D-01, -2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.196714   1 C  s                45     -3.895163  10 C  s         
+    17      2.178059   2 C  py               16      1.629832   2 C  px        
+     2     -1.542178   1 C  s                41      1.451290  10 C  s         
+    18     -0.905466   2 C  pz               32     -0.823284   6 C  py        
+     7      0.777449   1 C  px               47      0.740519  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16345788 y =  -0.23575051 z =   0.10787190
+
+ moments of inertia (a.u.)
+ ------------------
+         211.031870514025         -22.799394273579         -22.401394103337
+         -22.799394273579         249.717686980200          76.095330364653
+         -22.401394103337          76.095330364653         340.848582506769
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.158014     -2.131653     -2.131653      4.105291
+     1   0 1 0      0.046348      3.569673      3.569673     -7.092999
+     1   0 0 1     -0.121538     -1.386436     -1.386436      2.651334
+
+     2   2 0 0    -19.100102    -71.384549    -71.384549    123.668995
+     2   1 1 0      0.320449     -7.022830     -7.022830     14.366110
+     2   1 0 1      0.084051     -6.807931     -6.807931     13.699913
+     2   0 2 0    -19.409600    -60.321739    -60.321739    101.233879
+     2   0 1 1     -0.655901     23.915533     23.915533    -48.486967
+     2   0 0 2    -20.483568    -31.177871    -31.177871     41.872174
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.258370  -1.551339   0.368289   -0.000105   0.000711  -0.001125
+   2 C       0.307567  -0.286443   0.267118   -0.000645   0.001022   0.000423
+   3 H      -2.876980  -2.073387  -1.547515   -0.000915  -0.000368  -0.000640
+   4 H      -3.692919  -0.264354   1.133711   -0.000377   0.000061  -0.001150
+   5 H      -2.200448  -3.261980   1.520713    0.000872   0.001158  -0.000989
+   6 C       2.420083  -1.314181   1.166230   -0.000265   0.000364  -0.002856
+   7 H       2.420637  -3.103625   2.156691   -0.000884   0.002116  -0.000864
+   8 H       4.222574  -0.367182   0.912703   -0.000832   0.001205  -0.002249
+   9 H       0.003671   1.558618  -3.190320    0.003078  -0.009171   0.004374
+  10 C       0.375069   2.132605  -1.234617   -0.000303   0.000523   0.001883
+  11 H      -1.060768   3.481776  -0.584948    0.000953   0.001494   0.003198
+  12 H       2.223425   3.053279  -1.151821   -0.000577   0.000885  -0.000005
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ neb: finished bead                     3
+ neb: final energy  -156.37128055177072     
+ neb: running bead                     4
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:    128.3
+   Time prior to 1st pass:    128.3
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3722999438 -2.76D+02  4.52D-05  4.39D-06   128.3
+ d= 0,ls=0.0,diis     2   -156.3723006500 -7.06D-07  8.05D-06  7.48D-08   128.4
+
+
+         Total DFT energy =     -156.372300649951
+      One electron energy =     -444.935656435930
+           Coulomb energy =      193.736518069883
+    Exchange-Corr. energy =      -24.594028057912
+ Nuclear repulsion energy =      119.420865774008
+
+ Numeric. integr. density =       31.999998887758
+
+     Total iterative time =      0.1s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012926D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.3D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985500   2 C  s                11      0.110031   2 C  s         
+    15     -0.095182   2 C  s                30      0.033051   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011332D+01
+              MO Center= -1.2D+00, -7.6D-01,  1.7D-01, r^2= 2.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.971289   1 C  s                40     -0.171062  10 C  s         
+     2      0.111263   1 C  s                 6     -0.094690   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011180D+01
+              MO Center=  1.6D-01,  1.1D+00, -6.4D-01, r^2= 2.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.971072  10 C  s                 1      0.169866   1 C  s         
+    41      0.110430  10 C  s                45     -0.091347  10 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010091D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.2D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985111   6 C  s                26      0.106468   6 C  s         
+    30     -0.081021   6 C  s                15      0.025233   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.039167D-01
+              MO Center=  1.2D-01, -1.3D-01,  6.0D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.333367   2 C  s                45      0.241122  10 C  s         
+     6      0.237976   1 C  s                30      0.197145   6 C  s         
+    11      0.171439   2 C  s                10     -0.162092   2 C  s         
+    26      0.112882   6 C  s                25     -0.102210   6 C  s         
+    40     -0.101095  10 C  s                41      0.100500  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.903991D-01
+              MO Center= -5.3D-01, -1.2D-02, -1.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.493797   1 C  s                45     -0.425986  10 C  s         
+     1     -0.161798   1 C  s                 2      0.153049   1 C  s         
+    40      0.139289  10 C  s                41     -0.131187  10 C  s         
+    13     -0.100933   2 C  py               23      0.098162   5 H  s         
+    12     -0.095226   2 C  px               19      0.091809   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.787152D-01
+              MO Center=  4.7D-01, -1.4D-01,  1.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.415493   6 C  s                45     -0.341038  10 C  s         
+     6     -0.235886   1 C  s                26      0.172382   6 C  s         
+    25     -0.163619   6 C  s                12      0.153994   2 C  px        
+    40      0.111174  10 C  s                41     -0.106510  10 C  s         
+    34      0.095891   7 H  s                36      0.093262   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.202076D-01
+              MO Center=  4.6D-01, -3.0D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.465587   2 C  s                30     -0.282660   6 C  s         
+     6     -0.187716   1 C  s                45     -0.187527  10 C  s         
+    27     -0.179060   6 C  px                3      0.142125   1 C  px        
+    43     -0.140122  10 C  py               11      0.138527   2 C  s         
+    10     -0.134469   2 C  s                34     -0.127071   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.514588D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.225616   6 C  py                3     -0.173426   1 C  px        
+    34     -0.154833   7 H  s                13      0.149992   2 C  py        
+    32      0.144728   6 C  py               12      0.134626   2 C  px        
+    36      0.133706   8 H  s                42      0.130000  10 C  px        
+    35     -0.124072   7 H  s                27      0.121132   6 C  px        
+
+ Vector   10  Occ=2.000000D+00  E=-4.439885D-01
+              MO Center=  1.4D-01, -1.9D-01,  1.3D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.197387   1 C  py               27      0.196660   6 C  px        
+    12     -0.176885   2 C  px               42     -0.176924  10 C  px        
+    23     -0.155387   5 H  s                51     -0.144983  12 H  s         
+     8      0.141470   1 C  py               46     -0.130215  10 C  px        
+    43     -0.127526  10 C  py               30      0.126416   6 C  s         
+
+ Vector   11  Occ=2.000000D+00  E=-4.312787D-01
+              MO Center= -5.3D-01,  2.1D-01, -3.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.214246  10 C  pz                5      0.199537   1 C  pz        
+    48      0.157639  10 C  pz               38     -0.151666   9 H  s         
+     9      0.146180   1 C  pz               39     -0.138321   9 H  s         
+    19     -0.136354   3 H  s                 4      0.132810   1 C  py        
+    43      0.133406  10 C  py               14      0.131525   2 C  pz        
+
+ Vector   12  Occ=2.000000D+00  E=-3.849520D-01
+              MO Center= -7.4D-01,  1.7D-01, -4.0D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.252975   1 C  pz               44     -0.219565  10 C  pz        
+     9      0.202342   1 C  pz               19     -0.176351   3 H  s         
+    48     -0.174682  10 C  pz               38      0.168954   9 H  s         
+    20     -0.160896   3 H  s                43     -0.155684  10 C  py        
+    21      0.150936   4 H  s                39      0.151474   9 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.693261D-01
+              MO Center= -1.3D-01, -2.9D-01,  1.7D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.209729  10 C  px                4      0.208366   1 C  py        
+    23     -0.187569   5 H  s                24     -0.177301   5 H  s         
+     8      0.166339   1 C  py               46      0.162788  10 C  px        
+    27     -0.149029   6 C  px               51      0.149718  12 H  s         
+    52      0.141103  12 H  s                 5     -0.138112   1 C  pz        
+
+ Vector   14  Occ=2.000000D+00  E=-3.644904D-01
+              MO Center=  7.8D-02,  2.5D-01, -1.2D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.233266   2 C  px               42     -0.223598  10 C  px        
+     3     -0.191189   1 C  px               27     -0.188832   6 C  px        
+    46     -0.188510  10 C  px                7     -0.146959   1 C  px        
+    16      0.145975   2 C  px               51     -0.140914  12 H  s         
+    50      0.138153  11 H  s                52     -0.135215  12 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.339173D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.233928   2 C  py               43     -0.214154  10 C  py        
+     3     -0.194959   1 C  px               47     -0.166288  10 C  py        
+    17      0.161085   2 C  py                4     -0.157654   1 C  py        
+    35      0.156045   7 H  s                37     -0.151555   8 H  s         
+     7     -0.149513   1 C  px               12      0.148684   2 C  px        
+
+ Vector   16  Occ=2.000000D+00  E=-2.412433D-01
+              MO Center=  6.0D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.332591   6 C  pz               29      0.306136   6 C  pz        
+    18      0.274326   2 C  pz               14      0.265349   2 C  pz        
+    32      0.177711   6 C  py               28      0.166201   6 C  py        
+    13      0.151318   2 C  py               17      0.147618   2 C  py        
+    39      0.130685   9 H  s                20      0.128514   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.569368D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.556393   6 C  pz               18      0.522361   2 C  pz        
+    14      0.322119   2 C  pz               17      0.309112   2 C  py        
+    20      0.308507   3 H  s                32     -0.305193   6 C  py        
+    39      0.302332   9 H  s                29     -0.294971   6 C  pz        
+    22     -0.222082   4 H  s                50     -0.206413  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.197140D-01
+              MO Center= -2.1D-01,  5.2D-02, -1.2D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.255319   1 C  s                45      1.223529  10 C  s         
+    52     -0.683716  12 H  s                24     -0.664093   5 H  s         
+    22     -0.659136   4 H  s                30      0.648129   6 C  s         
+    50     -0.640059  11 H  s                20     -0.627828   3 H  s         
+    39     -0.615859   9 H  s                37     -0.545066   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.581706D-01
+              MO Center= -1.1D-01,  2.3D-01, -1.4D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.862507  12 H  s                46      0.806882  10 C  px        
+    24     -0.733135   5 H  s                50      0.704860  11 H  s         
+    22      0.674437   4 H  s                39      0.630269   9 H  s         
+    37     -0.580062   8 H  s                20      0.530161   3 H  s         
+     8     -0.488811   1 C  py                7      0.447514   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.672236D-01
+              MO Center=  4.7D-01, -5.7D-01,  4.2D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.050848   7 H  s                37     -0.859983   8 H  s         
+    32      0.676888   6 C  py               24      0.626261   5 H  s         
+     8      0.557879   1 C  py                6      0.524582   1 C  s         
+    45     -0.518290  10 C  s                22     -0.441063   4 H  s         
+    50      0.415553  11 H  s                52     -0.394095  12 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.836551D-01
+              MO Center= -6.2D-01,  4.2D-02, -3.0D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.712423   1 C  s                45     -1.562424  10 C  s         
+    24     -0.885717   5 H  s                20     -0.827156   3 H  s         
+    39      0.795298   9 H  s                52      0.724769  12 H  s         
+    50      0.710387  11 H  s                22     -0.696570   4 H  s         
+    37      0.284883   8 H  s                 7     -0.281412   1 C  px        
+
+ Vector   22  Occ=0.000000D+00  E= 1.899253D-01
+              MO Center=  4.7D-01, -2.5D-01, -4.9D-02, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.367837   6 C  s                37     -0.865637   8 H  s         
+    35     -0.820034   7 H  s                39      0.806820   9 H  s         
+    45     -0.809570  10 C  s                52      0.575261  12 H  s         
+    20      0.560192   3 H  s                22     -0.543221   4 H  s         
+    24      0.515922   5 H  s                 6     -0.472129   1 C  s         
+
+ Vector   23  Occ=0.000000D+00  E= 2.004390D-01
+              MO Center= -3.3D-01, -3.1D-01,  1.6D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.179224   6 C  s                20     -0.908296   3 H  s         
+    22      0.885366   4 H  s                 9     -0.871080   1 C  pz        
+    35     -0.745866   7 H  s                50      0.615017  11 H  s         
+    37     -0.587614   8 H  s                45     -0.544249  10 C  s         
+    48     -0.507465  10 C  pz               24      0.463027   5 H  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.054938D-01
+              MO Center= -6.8D-01,  5.3D-01, -5.7D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50     -1.104733  11 H  s                39      1.077584   9 H  s         
+    20     -0.893877   3 H  s                48      0.846322  10 C  pz        
+    22      0.806480   4 H  s                 9     -0.692245   1 C  pz        
+    47      0.599741  10 C  py                8     -0.360748   1 C  py        
+    30     -0.287471   6 C  s                52     -0.255144  12 H  s         
+
+ Vector   25  Occ=0.000000D+00  E= 2.350230D-01
+              MO Center=  2.4D-01, -6.4D-02,  1.4D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.071458  12 H  s                24      1.013285   5 H  s         
+    46      0.855426  10 C  px               37      0.746896   8 H  s         
+    35     -0.724096   7 H  s                 8      0.658667   1 C  py        
+    22     -0.619137   4 H  s                50      0.547460  11 H  s         
+    32     -0.469736   6 C  py                7     -0.451444   1 C  px        
+
+ Vector   26  Occ=0.000000D+00  E= 2.508929D-01
+              MO Center= -2.5D-01, -1.6D-02, -9.5D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.853361   2 C  s                 6     -1.136671   1 C  s         
+    45     -1.041745  10 C  s                 7     -0.971431   1 C  px        
+    47      0.921862  10 C  py               30     -0.712003   6 C  s         
+    16     -0.601667   2 C  px                8     -0.545146   1 C  py        
+    48     -0.468232  10 C  pz               18     -0.353704   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.453326D-01
+              MO Center=  2.7D-01, -1.7D-01,  1.1D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.795793   2 C  py                7      1.291876   1 C  px        
+    16      1.286929   2 C  px               32     -1.166237   6 C  py        
+    37      1.131921   8 H  s                45     -1.131848  10 C  s         
+    47      1.121669  10 C  py                6      1.115428   1 C  s         
+    35     -1.084808   7 H  s                18     -0.790730   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.338033D-01
+              MO Center=  1.0D+00, -5.9D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.882281   6 C  s                16     -2.593858   2 C  px        
+    31     -2.405174   6 C  px               15     -2.322379   2 C  s         
+    17      1.217742   2 C  py               32      1.193007   6 C  py        
+    18     -1.181174   2 C  pz               33     -1.041888   6 C  pz        
+     8     -0.854993   1 C  py               46      0.812636  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.496154D-01
+              MO Center= -3.8D-01,  7.6D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.597472  10 C  px                8      0.560304   1 C  py        
+    42      0.458625  10 C  px                4     -0.442163   1 C  py        
+     9     -0.377506   1 C  pz               23      0.370547   5 H  s         
+    51      0.353320  12 H  s                27     -0.314963   6 C  px        
+    47     -0.296453  10 C  py                5      0.273802   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.906440D-01
+              MO Center= -2.6D-01, -4.4D-01,  1.3D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.034856   1 C  px                3     -0.671746   1 C  px        
+    32     -0.607546   6 C  py               16      0.527163   2 C  px        
+    46     -0.454266  10 C  px               31     -0.409356   6 C  px        
+    47      0.404992  10 C  py               48     -0.370157  10 C  pz        
+     6      0.313061   1 C  s                34     -0.304748   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.008907D-01
+              MO Center=  3.4D-01, -8.7D-02,  3.8D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.757956  10 C  py               29     -0.584866   6 C  pz        
+     9      0.564392   1 C  pz               33      0.502950   6 C  pz        
+    43     -0.429758  10 C  py               16     -0.405512   2 C  px        
+    14     -0.394222   2 C  pz               17      0.335605   2 C  py        
+    15      0.277679   2 C  s                49     -0.272738  11 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.133873D-01
+              MO Center=  1.4D-01,  2.0D-01, -3.4D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.721867  10 C  py               16      0.707507   2 C  px        
+    48      0.681797  10 C  pz               15     -0.646571   2 C  s         
+     8      0.607633   1 C  py                7      0.515787   1 C  px        
+    43      0.496204  10 C  py               44     -0.466209  10 C  pz        
+    18      0.438594   2 C  pz               30     -0.431345   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.678500D-01
+              MO Center= -3.7D-01,  1.2D-01, -8.7D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.895956  10 C  pz                9      0.839967   1 C  pz        
+     8      0.565231   1 C  py               44      0.547871  10 C  pz        
+    47     -0.511769  10 C  py                5     -0.496735   1 C  pz        
+    19      0.345735   3 H  s                38     -0.344509   9 H  s         
+     4     -0.338033   1 C  py               21     -0.303862   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.120633D-01
+              MO Center=  6.8D-01, -3.4D-01,  3.8D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.792097   6 C  pz               29     -0.698627   6 C  pz        
+    32      0.499712   6 C  py               28     -0.444950   6 C  py        
+    17     -0.417539   2 C  py               16      0.363358   2 C  px        
+    14      0.346771   2 C  pz               48     -0.339512  10 C  pz        
+    18     -0.289001   2 C  pz               30     -0.285455   6 C  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.411370D-01
+              MO Center=  1.8D-01, -1.7D-01,  1.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.985249   2 C  py               47      0.755465  10 C  py        
+    13     -0.647444   2 C  py               16      0.629860   2 C  px        
+     7      0.581783   1 C  px               48     -0.510375  10 C  pz        
+     8      0.480414   1 C  py               34      0.455649   7 H  s         
+    23      0.365829   5 H  s                18     -0.355813   2 C  pz        
+
+ Vector   36  Occ=0.000000D+00  E= 8.506990D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.662582   8 H  s                31     -0.603305   6 C  px        
+     7     -0.596281   1 C  px               12      0.532249   2 C  px        
+    34      0.511599   7 H  s                30     -0.508596   6 C  s         
+    27      0.454966   6 C  px               46     -0.361400  10 C  px        
+    16     -0.340941   2 C  px               17     -0.324602   2 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.921842D-01
+              MO Center= -6.6D-02, -6.8D-02,  7.4D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.483229   2 C  pz               16      1.330406   2 C  px        
+    30     -1.151830   6 C  s                 9     -1.055391   1 C  pz        
+    46     -0.805291  10 C  px               45      0.721112  10 C  s         
+     6      0.689431   1 C  s                48     -0.634815  10 C  pz        
+    14     -0.556091   2 C  pz               24      0.495838   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.351777D-01
+              MO Center= -1.6D-01, -7.2D-03, -9.9D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.178881   2 C  px                8      1.147761   1 C  py        
+    17     -1.019645   2 C  py               48      0.954782  10 C  pz        
+    46     -0.883869  10 C  px               30     -0.846915   6 C  s         
+     9      0.757281   1 C  pz               22     -0.706697   4 H  s         
+    50     -0.708873  11 H  s                47      0.700339  10 C  py        
+
+ Vector   39  Occ=0.000000D+00  E= 9.736337D-01
+              MO Center= -5.7D-01,  1.3D-01, -3.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.962404   2 C  px               30     -0.794354   6 C  s         
+    18      0.590630   2 C  pz               19      0.504645   3 H  s         
+    38      0.497687   9 H  s                 8      0.485922   1 C  py        
+    21      0.480884   4 H  s                17     -0.471698   2 C  py        
+    46     -0.473384  10 C  px               49      0.472466  11 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.944784D-01
+              MO Center=  1.4D-01, -7.2D-02, -8.5D-03, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.339061  10 C  px               17     -1.042705   2 C  py        
+     8      0.860529   1 C  py               16     -0.821760   2 C  px        
+    52     -0.817914  12 H  s                 9     -0.770895   1 C  pz        
+    24      0.759912   5 H  s                 6     -0.733180   1 C  s         
+    35      0.698742   7 H  s                37     -0.701116   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042328D+00
+              MO Center= -5.8D-01,  1.1D-01, -3.6D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.761600   3 H  s                18      0.693510   2 C  pz        
+    39      0.613383   9 H  s                19     -0.597981   3 H  s         
+    50     -0.595074  11 H  s                38     -0.545228   9 H  s         
+    49      0.510874  11 H  s                21      0.502901   4 H  s         
+    22     -0.476065   4 H  s                37     -0.436911   8 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.053871D+00
+              MO Center=  7.3D-01, -4.8D-01,  4.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.411525   6 C  py               35      1.264539   7 H  s         
+    37     -1.216445   8 H  s                31      0.850778   6 C  px        
+    46     -0.776144  10 C  px               22      0.700125   4 H  s         
+    28     -0.702975   6 C  py                8     -0.583483   1 C  py        
+    33     -0.552320   6 C  pz               52      0.543036  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.079169D+00
+              MO Center= -7.9D-01,  2.9D-01, -7.2D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.066608   9 H  s                20      1.003889   3 H  s         
+    50      0.848514  11 H  s                22     -0.806390   4 H  s         
+    38      0.681878   9 H  s                19     -0.607479   3 H  s         
+     9      0.554297   1 C  pz               48     -0.523219  10 C  pz        
+    49     -0.495035  11 H  s                21      0.464115   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.088726D+00
+              MO Center= -2.6D-01, -2.6D-01,  1.8D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.841029   5 H  s                24     -0.651244   5 H  s         
+    51     -0.651200  12 H  s                32     -0.620793   6 C  py        
+    31     -0.503907   6 C  px               46      0.478749  10 C  px        
+    17     -0.464041   2 C  py               52      0.417994  12 H  s         
+     7     -0.414315   1 C  px               16     -0.415474   2 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.112674D+00
+              MO Center=  3.9D-01, -6.1D-02,  1.0D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.915544   5 H  s                52      0.908538  12 H  s         
+    51     -0.810252  12 H  s                23     -0.675756   5 H  s         
+    31      0.642890   6 C  px               37     -0.642714   8 H  s         
+    35     -0.621189   7 H  s                30      0.432218   6 C  s         
+     6     -0.416902   1 C  s                27     -0.407026   6 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.147811D+00
+              MO Center= -5.9D-01,  3.9D-01, -4.0D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.884890  12 H  s                47      0.856403  10 C  py        
+     8      0.752798   1 C  py               24      0.727132   5 H  s         
+    46      0.608252  10 C  px               50     -0.556414  11 H  s         
+     6     -0.549521   1 C  s                45      0.550730  10 C  s         
+    49      0.511550  11 H  s                21     -0.486349   4 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.166599D+00
+              MO Center=  1.7D-01, -2.1D-01,  2.0D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.725648   2 C  px               30     -1.655885   6 C  s         
+    31      1.400317   6 C  px               17     -1.376875   2 C  py        
+    18      1.269288   2 C  pz               35     -0.721845   7 H  s         
+    45      0.721481  10 C  s                15      0.701574   2 C  s         
+    37     -0.696907   8 H  s                32     -0.672550   6 C  py        
+
+ Vector   48  Occ=0.000000D+00  E= 1.425775D+00
+              MO Center=  4.9D-01, -3.3D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.303430   6 C  s                26     -1.253669   6 C  s         
+    11     -0.928225   2 C  s                15      0.896196   2 C  s         
+    16     -0.819062   2 C  px               37     -0.622644   8 H  s         
+    35     -0.595017   7 H  s                 2     -0.540681   1 C  s         
+    41     -0.541905  10 C  s                45      0.542545  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.511438D+00
+              MO Center=  6.4D-01, -4.3D-01,  3.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.082405   2 C  py               32     -2.236152   6 C  py        
+    16      2.210188   2 C  px               45     -1.499768  10 C  s         
+    31     -1.398932   6 C  px               18     -1.331094   2 C  pz        
+     6      1.315948   1 C  s                33      0.999956   6 C  pz        
+     7      0.837634   1 C  px               35     -0.792285   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.745715D+00
+              MO Center=  4.5D-01, -2.5D-01,  1.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.696311   6 C  s                 6     -2.043728   1 C  s         
+    45     -1.811170  10 C  s                16     -1.791144   2 C  px        
+    15     -1.754465   2 C  s                26     -1.301484   6 C  s         
+    41      0.968183  10 C  s                 2      0.938737   1 C  s         
+    31     -0.869712   6 C  px               11      0.705506   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.909062D+00
+              MO Center=  6.8D-02, -5.2D-02,  3.3D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.973946   2 C  s                45     -2.810299  10 C  s         
+     6     -2.521270   1 C  s                30     -2.218903   6 C  s         
+    11     -1.633695   2 C  s                41      0.995384  10 C  s         
+     2      0.889872   1 C  s                 7     -0.586430   1 C  px        
+    31      0.580432   6 C  px               26      0.489869   6 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.036048D+00
+              MO Center= -5.5D-01,  1.2D-01, -2.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.144063   1 C  s                45     -3.920918  10 C  s         
+    17      2.168287   2 C  py               16      1.613741   2 C  px        
+     2     -1.530823   1 C  s                41      1.458885  10 C  s         
+    18     -0.924169   2 C  pz               32     -0.843453   6 C  py        
+     7      0.763195   1 C  px               47      0.717018  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16328084 y =  -0.23445024 z =   0.10468912
+
+ moments of inertia (a.u.)
+ ------------------
+         213.207562229798         -22.448607534971         -22.923972161031
+         -22.448607534971         250.713269192924          77.454424335076
+         -22.923972161031          77.454424335076         341.657710899752
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.156170     -2.126421     -2.126421      4.096672
+     1   0 1 0      0.050017      3.531823      3.531823     -7.013629
+     1   0 0 1     -0.125386     -1.333471     -1.333471      2.541556
+
+     2   2 0 0    -19.090259    -71.346040    -71.346040    123.601821
+     2   1 1 0      0.276519     -6.905682     -6.905682     14.087883
+     2   1 0 1      0.113104     -6.965106     -6.965106     14.043316
+     2   0 2 0    -19.378496    -60.660373    -60.660373    101.942249
+     2   0 1 1     -0.734601     24.332071     24.332071    -49.398743
+     2   0 0 2    -20.467514    -31.532661    -31.532661     42.597808
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.256802  -1.551737   0.369750   -0.000093   0.000551  -0.000150
+   2 C       0.310816  -0.291284   0.254779   -0.000631   0.000533   0.001029
+   3 H      -2.863030  -2.056795  -1.551442    0.000544   0.000474  -0.000131
+   4 H      -3.690340  -0.263550   1.137026   -0.000736  -0.000037  -0.000928
+   5 H      -2.213026  -3.269092   1.515678    0.000141   0.000556  -0.000557
+   6 C       2.417271  -1.317089   1.181392   -0.000407   0.000161  -0.000592
+   7 H       2.434412  -3.120389   2.155417    0.000888   0.000211  -0.000817
+   8 H       4.225991  -0.380766   0.935726   -0.000775   0.000408  -0.001697
+   9 H      -0.015141   1.657393  -3.229245    0.001423  -0.004157   0.002235
+  10 C       0.372856   2.139560  -1.250291   -0.000248  -0.000045   0.001193
+  11 H      -1.067702   3.484832  -0.606263    0.000556   0.001033   0.000370
+  12 H       2.220656   3.058033  -1.149130   -0.000663   0.000312   0.000043
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ neb: finished bead                     4
+ neb: final energy  -156.37230064995111     
+ neb: running bead                     5
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:    128.6
+   Time prior to 1st pass:    128.6
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3726569978 -2.76D+02  4.67D-05  5.26D-06   128.7
+ d= 0,ls=0.0,diis     2   -156.3726580932 -1.10D-06  1.05D-05  1.19D-07   128.7
+ d= 0,ls=0.0,diis     3   -156.3726580999 -6.73D-09  5.02D-06  1.26D-07   128.8
+
+
+         Total DFT energy =     -156.372658099924
+      One electron energy =     -444.651760963812
+           Coulomb energy =      193.592041195547
+    Exchange-Corr. energy =      -24.590134564602
+ Nuclear repulsion energy =      119.277196232943
+
+ Numeric. integr. density =       31.999994758529
+
+     Total iterative time =      0.1s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.013005D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.2D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985530   2 C  s                11      0.109969   2 C  s         
+    15     -0.094840   2 C  s                30      0.032898   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011312D+01
+              MO Center= -1.1D+00, -6.2D-01,  1.1D-01, r^2= 6.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.935061   1 C  s                40     -0.314081  10 C  s         
+     2      0.107451   1 C  s                 6     -0.092263   1 C  s         
+    41     -0.037999  10 C  s                45      0.037617  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011227D+01
+              MO Center=  5.4D-02,  9.4D-01, -5.8D-01, r^2= 6.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.934663  10 C  s                 1      0.312955   1 C  s         
+    41      0.105892  10 C  s                45     -0.086511  10 C  s         
+     2      0.033565   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010162D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985091   6 C  s                26      0.106429   6 C  s         
+    30     -0.080849   6 C  s                15      0.025122   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.030686D-01
+              MO Center=  1.1D-01, -1.3D-01,  5.9D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.333459   2 C  s                 6      0.240273   1 C  s         
+    45      0.239249  10 C  s                30      0.198030   6 C  s         
+    11      0.171512   2 C  s                10     -0.161975   2 C  s         
+    26      0.113093   6 C  s                25     -0.102423   6 C  s         
+    40     -0.100287  10 C  s                 1     -0.099520   1 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.901242D-01
+              MO Center= -5.2D-01,  2.1D-02, -1.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.487523   1 C  s                45     -0.433110  10 C  s         
+     1     -0.159828   1 C  s                 2      0.151193   1 C  s         
+    40      0.141758  10 C  s                41     -0.133662  10 C  s         
+    13     -0.101696   2 C  py               23      0.097011   5 H  s         
+    12     -0.092500   2 C  px               19      0.090691   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.787192D-01
+              MO Center=  4.6D-01, -1.6D-01,  1.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.415816   6 C  s                45     -0.334000  10 C  s         
+     6     -0.245587   1 C  s                26      0.172440   6 C  s         
+    25     -0.163570   6 C  s                12      0.155201   2 C  px        
+    40      0.108971  10 C  s                41     -0.104489  10 C  s         
+    34      0.095394   7 H  s                36      0.093692   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.207151D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.464089   2 C  s                30     -0.283062   6 C  s         
+     6     -0.188387   1 C  s                45     -0.184567  10 C  s         
+    27     -0.178904   6 C  px                3      0.140836   1 C  px        
+    43     -0.139450  10 C  py               11      0.138687   2 C  s         
+    10     -0.134476   2 C  s                34     -0.128004   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.513184D-01
+              MO Center=  4.5D-01, -2.8D-01,  2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.222799   6 C  py                3     -0.174721   1 C  px        
+    13      0.153761   2 C  py               34     -0.151728   7 H  s         
+    32      0.143642   6 C  py               36      0.135098   8 H  s         
+    12      0.131005   2 C  px               42      0.129880  10 C  px        
+    27      0.125543   6 C  px               35     -0.121839   7 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.439127D-01
+              MO Center=  1.4D-01, -2.0D-01,  1.3D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.198295   1 C  py               27      0.194872   6 C  px        
+    12     -0.179667   2 C  px               42     -0.178032  10 C  px        
+    23     -0.156017   5 H  s                51     -0.144349  12 H  s         
+     8      0.142217   1 C  py               46     -0.130963  10 C  px        
+    30      0.123798   6 C  s                43     -0.124208  10 C  py        
+
+ Vector   11  Occ=2.000000D+00  E=-4.300623D-01
+              MO Center= -5.6D-01,  1.8D-01, -3.2D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.208245   1 C  pz               44      0.209139  10 C  pz        
+    48      0.154613  10 C  pz                9      0.152814   1 C  pz        
+    38     -0.144871   9 H  s                19     -0.141260   3 H  s         
+    14      0.133454   2 C  pz               39     -0.133221   9 H  s         
+     4      0.131768   1 C  py               21      0.132022   4 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.840975D-01
+              MO Center= -7.2D-01,  2.3D-01, -4.2D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.243925   1 C  pz               44     -0.229556  10 C  pz        
+     9      0.195164   1 C  pz               48     -0.182727  10 C  pz        
+    38      0.173236   9 H  s                19     -0.169713   3 H  s         
+    39      0.157533   9 H  s                20     -0.154137   3 H  s         
+    43     -0.154276  10 C  py               21      0.152429   4 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.692935D-01
+              MO Center=  2.8D-02, -8.2D-02,  6.9D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.244597  10 C  px                4      0.199122   1 C  py        
+    46      0.192238  10 C  px               23     -0.173101   5 H  s         
+    51      0.172006  12 H  s                24     -0.163897   5 H  s         
+    52      0.162060  12 H  s                 8      0.156911   1 C  py        
+    28     -0.151688   6 C  py                5     -0.124814   1 C  pz        
+
+ Vector   14  Occ=2.000000D+00  E=-3.653296D-01
+              MO Center= -7.1D-02,  1.5D-02, -2.7D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.231668   2 C  px               27     -0.207283   6 C  px        
+     3     -0.202901   1 C  px               42     -0.184113  10 C  px        
+    46     -0.157360  10 C  px                7     -0.156182   1 C  px        
+    16      0.145407   2 C  px               50      0.124669  11 H  s         
+    22      0.114896   4 H  s                31     -0.114199   6 C  px        
+
+ Vector   15  Occ=2.000000D+00  E=-3.338902D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.228567   2 C  py               43     -0.214519  10 C  py        
+     3     -0.200294   1 C  px               47     -0.167308  10 C  py        
+    17      0.157348   2 C  py                4     -0.155386   1 C  py        
+    12      0.155183   2 C  px                7     -0.153657   1 C  px        
+    35      0.153756   7 H  s                37     -0.153704   8 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.414040D-01
+              MO Center=  5.9D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.331922   6 C  pz               29      0.305578   6 C  pz        
+    18      0.271250   2 C  pz               14      0.263207   2 C  pz        
+    32      0.177984   6 C  py               28      0.165791   6 C  py        
+    13      0.155303   2 C  py               17      0.151475   2 C  py        
+    39      0.129512   9 H  s                20      0.128332   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.523836D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.555911   6 C  pz               18      0.519503   2 C  pz        
+    14      0.320466   2 C  pz               17      0.312341   2 C  py        
+    32     -0.303742   6 C  py               39      0.299342   9 H  s         
+    20      0.294647   3 H  s                29     -0.295798   6 C  pz        
+    22     -0.229749   4 H  s                50     -0.215060  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.199567D-01
+              MO Center= -2.1D-01,  5.1D-02, -1.2D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.253274   1 C  s                45      1.227105  10 C  s         
+    52     -0.692325  12 H  s                24     -0.668845   5 H  s         
+    22     -0.652777   4 H  s                30      0.652273   6 C  s         
+    50     -0.638823  11 H  s                20     -0.627293   3 H  s         
+    39     -0.610948   9 H  s                37     -0.545228   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.584556D-01
+              MO Center= -1.1D-01,  2.5D-01, -1.5D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.858983  12 H  s                46      0.813883  10 C  px        
+    24     -0.721163   5 H  s                50      0.711435  11 H  s         
+    22      0.671374   4 H  s                39      0.639076   9 H  s         
+    37     -0.588567   8 H  s                20      0.544691   3 H  s         
+     8     -0.486640   1 C  py                7      0.450282   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.666168D-01
+              MO Center=  4.6D-01, -5.8D-01,  4.1D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.052307   7 H  s                37     -0.846229   8 H  s         
+    32      0.674133   6 C  py               24      0.607978   5 H  s         
+     6      0.560554   1 C  s                45     -0.557735  10 C  s         
+     8      0.545917   1 C  py               22     -0.452380   4 H  s         
+    20     -0.427129   3 H  s                50      0.395421  11 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.835672D-01
+              MO Center= -6.0D-01,  3.9D-02, -2.9D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.690021   1 C  s                45     -1.561653  10 C  s         
+    24     -0.906114   5 H  s                20     -0.810113   3 H  s         
+    39      0.791440   9 H  s                52      0.739944  12 H  s         
+    50      0.701222  11 H  s                22     -0.680935   4 H  s         
+    37      0.300536   8 H  s                 7     -0.286872   1 C  px        
+
+ Vector   22  Occ=0.000000D+00  E= 1.904874D-01
+              MO Center=  5.5D-01, -3.1D-01,  1.7D-02, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.441900   6 C  s                37     -0.887923   8 H  s         
+    35     -0.870860   7 H  s                45     -0.828161  10 C  s         
+    39      0.761260   9 H  s                52      0.597808  12 H  s         
+    24      0.543398   5 H  s                20      0.525839   3 H  s         
+     6     -0.507092   1 C  s                22     -0.506552   4 H  s         
+
+ Vector   23  Occ=0.000000D+00  E= 2.000451D-01
+              MO Center= -4.2D-01, -2.6D-01,  1.0D-01, r^2= 5.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.099319   6 C  s                20     -0.936221   3 H  s         
+    22      0.897662   4 H  s                 9     -0.890536   1 C  pz        
+    35     -0.699543   7 H  s                50      0.654904  11 H  s         
+    37     -0.542984   8 H  s                48     -0.537816  10 C  pz        
+    39     -0.493113   9 H  s                45     -0.493580  10 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.046845D-01
+              MO Center= -7.0D-01,  5.5D-01, -5.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50     -1.111005  11 H  s                39      1.069743   9 H  s         
+    20     -0.874370   3 H  s                48      0.843481  10 C  pz        
+    22      0.834444   4 H  s                 9     -0.681531   1 C  pz        
+    47      0.597680  10 C  py                8     -0.389022   1 C  py        
+    30     -0.264921   6 C  s                35      0.224288   7 H  s         
+
+ Vector   25  Occ=0.000000D+00  E= 2.349887D-01
+              MO Center=  2.6D-01, -4.7D-02,  1.1D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.088209  12 H  s                24      1.004299   5 H  s         
+    46      0.871585  10 C  px               37      0.767916   8 H  s         
+    35     -0.695854   7 H  s                 8      0.637675   1 C  py        
+    22     -0.606484   4 H  s                50      0.536396  11 H  s         
+     7     -0.474575   1 C  px               32     -0.470300   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.495224D-01
+              MO Center= -2.5D-01, -7.2D-03, -1.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.845759   2 C  s                 6     -1.141982   1 C  s         
+    45     -1.034677  10 C  s                 7     -0.951498   1 C  px        
+    47      0.908694  10 C  py               30     -0.695909   6 C  s         
+    16     -0.601723   2 C  px                8     -0.563094   1 C  py        
+    48     -0.505919  10 C  pz               18     -0.341626   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.449496D-01
+              MO Center=  2.7D-01, -1.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.795360   2 C  py                7      1.295667   1 C  px        
+    16      1.267084   2 C  px               32     -1.151672   6 C  py        
+    37      1.124645   8 H  s                 6      1.115379   1 C  s         
+    45     -1.108642  10 C  s                47      1.113194  10 C  py        
+    35     -1.082860   7 H  s                18     -0.796775   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.344687D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.866835   6 C  s                16     -2.588295   2 C  px        
+    31     -2.396280   6 C  px               15     -2.322317   2 C  s         
+    17      1.200826   2 C  py               18     -1.194058   2 C  pz        
+    32      1.189819   6 C  py               33     -1.071659   6 C  pz        
+     8     -0.853217   1 C  py               46      0.810913  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.493428D-01
+              MO Center= -3.7D-01,  7.5D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.605743  10 C  px                8      0.561683   1 C  py        
+    42      0.461624  10 C  px                4     -0.441082   1 C  py        
+     9     -0.377096   1 C  pz               23      0.370888   5 H  s         
+    51      0.353714  12 H  s                27     -0.314985   6 C  px        
+    47     -0.278848  10 C  py                5      0.273399   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.910308D-01
+              MO Center= -2.0D-01, -3.6D-01,  1.0D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.001679   1 C  px                3     -0.648039   1 C  px        
+    32     -0.613804   6 C  py               47      0.486633  10 C  py        
+    16      0.468291   2 C  px               46     -0.449280  10 C  px        
+    31     -0.408542   6 C  px               48     -0.375256  10 C  pz        
+    43     -0.325733  10 C  py               34     -0.311111   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.005659D-01
+              MO Center=  3.1D-01, -1.5D-01,  6.2D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.687116  10 C  py               29     -0.578581   6 C  pz        
+     9      0.558105   1 C  pz               33      0.484259   6 C  pz        
+    14     -0.406228   2 C  pz               16     -0.408105   2 C  px        
+    43     -0.393522  10 C  py                7     -0.317093   1 C  px        
+    17      0.289952   2 C  py               13     -0.275238   2 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.117403D-01
+              MO Center=  1.1D-01,  2.0D-01, -5.0D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.750740  10 C  py               16     -0.731638   2 C  px        
+    48     -0.681086  10 C  pz               15      0.675975   2 C  s         
+     8     -0.607734   1 C  py                7     -0.542617   1 C  px        
+    43     -0.504123  10 C  py               44      0.456747  10 C  pz        
+    18     -0.453830   2 C  pz               30      0.443724   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.677056D-01
+              MO Center= -3.9D-01,  1.0D-01, -1.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.883617  10 C  pz                9      0.866504   1 C  pz        
+     8      0.555523   1 C  py               44      0.533606  10 C  pz        
+     5     -0.507475   1 C  pz               47     -0.492472  10 C  py        
+    19      0.342116   3 H  s                38     -0.343542   9 H  s         
+     4     -0.337260   1 C  py               21     -0.304093   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.115321D-01
+              MO Center=  7.0D-01, -3.8D-01,  3.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.812865   6 C  pz               29     -0.714953   6 C  pz        
+    32      0.494616   6 C  py               28     -0.439339   6 C  py        
+    17     -0.372553   2 C  py               14      0.361668   2 C  pz        
+    18     -0.347927   2 C  pz               16      0.313100   2 C  px        
+    48     -0.288649  10 C  pz                9     -0.261276   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.403313D-01
+              MO Center=  1.1D-01, -1.9D-01,  1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.031995   2 C  py               47      0.785037  10 C  py        
+    13     -0.646158   2 C  py                7      0.634178   1 C  px        
+    16      0.583298   2 C  px               48     -0.494993  10 C  pz        
+     8      0.464237   1 C  py               34      0.439079   7 H  s         
+    18     -0.432478   2 C  pz               23      0.380474   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.504074D-01
+              MO Center=  1.1D+00, -6.2D-01,  5.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.668731   8 H  s                31      0.643392   6 C  px        
+     7      0.565792   1 C  px               34     -0.536090   7 H  s         
+    12     -0.518091   2 C  px               30      0.492260   6 C  s         
+    27     -0.462241   6 C  px               46      0.348181  10 C  px        
+    16      0.331247   2 C  px               33      0.309252   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.965298D-01
+              MO Center= -7.0D-02, -4.5D-03,  2.7D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.458046   2 C  px               18      1.411853   2 C  pz        
+    30     -1.239468   6 C  s                 9     -1.026895   1 C  pz        
+    46     -0.875894  10 C  px                6      0.732352   1 C  s         
+    45      0.718568  10 C  s                48     -0.682313  10 C  pz        
+    24      0.531914   5 H  s                52      0.520696  12 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.343115D-01
+              MO Center= -1.4D-01, -6.5D-03, -1.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.099609   1 C  py               16      1.098335   2 C  px        
+    17     -0.985603   2 C  py               48      0.987051  10 C  pz        
+    46     -0.843540  10 C  px                9      0.819945   1 C  pz        
+    30     -0.759399   6 C  s                47      0.709587  10 C  py        
+    18     -0.697456   2 C  pz               50     -0.696700  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.729883D-01
+              MO Center= -5.6D-01,  1.6D-01, -3.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.964235   2 C  px               30     -0.783654   6 C  s         
+    18      0.556068   2 C  pz               38      0.499573   9 H  s         
+    19      0.495931   3 H  s                21      0.482084   4 H  s         
+    46     -0.483499  10 C  px               49      0.480067  11 H  s         
+     8      0.473693   1 C  py               17     -0.465148   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.942723D-01
+              MO Center=  1.3D-01, -1.1D-01,  1.2D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.315351  10 C  px               17     -1.047911   2 C  py        
+     8      0.893942   1 C  py               16     -0.786384   2 C  px        
+    52     -0.790212  12 H  s                24      0.770767   5 H  s         
+     9     -0.757948   1 C  pz                6     -0.716620   1 C  s         
+    35      0.708700   7 H  s                37     -0.702170   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042356D+00
+              MO Center= -6.1D-01,  1.8D-01, -3.9D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.731504   3 H  s                18      0.692743   2 C  pz        
+    39      0.644235   9 H  s                50     -0.619203  11 H  s         
+    19     -0.584348   3 H  s                38     -0.570829   9 H  s         
+    49      0.525922  11 H  s                21      0.512097   4 H  s         
+    22     -0.502837   4 H  s                33     -0.407962   6 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053153D+00
+              MO Center=  7.9D-01, -5.1D-01,  4.7D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.430634   6 C  py               35      1.285418   7 H  s         
+    37     -1.232537   8 H  s                31      0.863462   6 C  px        
+    46     -0.770732  10 C  px               28     -0.713973   6 C  py        
+    22      0.646092   4 H  s                 8     -0.581676   1 C  py        
+    33     -0.574045   6 C  pz               52      0.525484  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077922D+00
+              MO Center= -8.8D-01,  2.8D-01, -6.8D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.033232   9 H  s                20      1.022973   3 H  s         
+    50      0.870845  11 H  s                22     -0.849902   4 H  s         
+    38      0.652622   9 H  s                19     -0.625193   3 H  s         
+     9      0.573485   1 C  pz               48     -0.534585  10 C  pz        
+    49     -0.506746  11 H  s                21      0.496787   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.088232D+00
+              MO Center= -2.0D-01, -2.3D-01,  1.6D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.833920   5 H  s                51     -0.682846  12 H  s         
+    24     -0.650735   5 H  s                32     -0.617447   6 C  py        
+    31     -0.491683   6 C  px               17     -0.473739   2 C  py        
+    52      0.469444  12 H  s                46      0.459291  10 C  px        
+     7     -0.418133   1 C  px               16     -0.414409   2 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.111350D+00
+              MO Center=  4.1D-01, -7.3D-02,  1.1D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.936285  12 H  s                24      0.905182   5 H  s         
+    51     -0.808817  12 H  s                23     -0.685049   5 H  s         
+    31      0.677885   6 C  px               37     -0.665608   8 H  s         
+    35     -0.612135   7 H  s                27     -0.417708   6 C  px        
+    30      0.398780   6 C  s                 6     -0.387899   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.147263D+00
+              MO Center= -6.6D-01,  3.6D-01, -3.9D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.866455  12 H  s                47      0.807859  10 C  py        
+     8      0.790130   1 C  py               24      0.740861   5 H  s         
+    46      0.620606  10 C  px               45      0.585401  10 C  s         
+     6     -0.537184   1 C  s                50     -0.536432  11 H  s         
+    21     -0.506357   4 H  s                49      0.506474  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167497D+00
+              MO Center=  2.0D-01, -1.8D-01,  1.7D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.736260   2 C  px               30     -1.660796   6 C  s         
+    31      1.386225   6 C  px               17     -1.363629   2 C  py        
+    18      1.291527   2 C  pz               15      0.715227   2 C  s         
+    35     -0.709832   7 H  s                37     -0.703927   8 H  s         
+    45      0.692202  10 C  s                 6      0.687431   1 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.424701D+00
+              MO Center=  4.9D-01, -3.2D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.296300   6 C  s                26     -1.250953   6 C  s         
+    11     -0.929781   2 C  s                15      0.901203   2 C  s         
+    16     -0.812803   2 C  px               37     -0.620134   8 H  s         
+    35     -0.594249   7 H  s                41     -0.543694  10 C  s         
+     2     -0.538913   1 C  s                45      0.535335  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.509707D+00
+              MO Center=  6.3D-01, -4.2D-01,  3.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.079698   2 C  py               32     -2.219420   6 C  py        
+    16      2.195043   2 C  px               45     -1.458964  10 C  s         
+    31     -1.393204   6 C  px               18     -1.334714   2 C  pz        
+     6      1.324908   1 C  s                33      0.989378   6 C  pz        
+     7      0.846273   1 C  px               35     -0.778092   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.743122D+00
+              MO Center=  4.6D-01, -2.5D-01,  1.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.709842   6 C  s                 6     -1.995349   1 C  s         
+    45     -1.834799  10 C  s                15     -1.774944   2 C  s         
+    16     -1.764683   2 C  px               26     -1.305898   6 C  s         
+    41      0.966844  10 C  s                 2      0.928279   1 C  s         
+    31     -0.885031   6 C  px               11      0.711908   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.910190D+00
+              MO Center=  5.1D-02, -6.5D-02,  2.8D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.940914   2 C  s                45     -2.771838  10 C  s         
+     6     -2.582861   1 C  s                30     -2.186107   6 C  s         
+    11     -1.627655   2 C  s                41      0.982976  10 C  s         
+     2      0.916810   1 C  s                 7     -0.594858   1 C  px        
+    31      0.567242   6 C  px               52      0.494293  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034132D+00
+              MO Center= -5.5D-01,  1.3D-01, -2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.114442   1 C  s                45     -3.937972  10 C  s         
+    17      2.169589   2 C  py               16      1.603885   2 C  px        
+     2     -1.522819   1 C  s                41      1.463381  10 C  s         
+    18     -0.940796   2 C  pz               32     -0.857326   6 C  py        
+     7      0.757419   1 C  px               47      0.703314  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16143794 y =  -0.23392821 z =   0.09585991
+
+ moments of inertia (a.u.)
+ ------------------
+         214.600287033456         -22.210591098700         -23.200239497966
+         -22.210591098700         251.439573791467          78.415489866676
+         -23.200239497966          78.415489866676         341.962358169373
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.156479     -2.092612     -2.092612      4.028745
+     1   0 1 0      0.054773      3.510884      3.510884     -6.966995
+     1   0 0 1     -0.121672     -1.201004     -1.201004      2.280336
+
+     2   2 0 0    -19.089953    -71.288949    -71.288949    123.487944
+     2   1 1 0      0.255340     -6.835274     -6.835274     13.925887
+     2   1 0 1      0.138693     -7.032866     -7.032866     14.204425
+     2   0 2 0    -19.370760    -60.828195    -60.828195    102.285630
+     2   0 1 1     -0.781515     24.604367     24.604367    -49.990248
+     2   0 0 2    -20.449399    -31.795564    -31.795564     43.141729
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.256030  -1.553520   0.368038   -0.000145   0.000399   0.000339
+   2 C       0.312969  -0.297041   0.234128   -0.000554   0.000219   0.001248
+   3 H      -2.875070  -2.038039  -1.552830    0.001202   0.000869   0.000071
+   4 H      -3.678306  -0.265237   1.157467   -0.000830   0.000037  -0.000740
+   5 H      -2.211273  -3.280243   1.501671   -0.000168   0.000182  -0.000287
+   6 C       2.415289  -1.316028   1.184106   -0.000404   0.000025   0.000658
+   7 H       2.437332  -3.122070   2.158933    0.001689  -0.000896  -0.000639
+   8 H       4.227476  -0.383591   0.947831   -0.000628   0.000111  -0.001304
+   9 H      -0.069820   1.725817  -3.255214    0.000458  -0.001286   0.000871
+  10 C       0.366058   2.143061  -1.269566   -0.000265  -0.000289   0.000597
+  11 H      -1.054389   3.493820  -0.593361    0.000288   0.000733  -0.000952
+  12 H       2.223077   3.043714  -1.184395   -0.000643  -0.000102   0.000136
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ neb: finished bead                     5
+ neb: final energy  -156.37265809992368     
+ neb: running bead                     6
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:    129.0
+   Time prior to 1st pass:    129.0
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3728551369 -2.76D+02  3.00D-05  2.26D-06   129.1
+ d= 0,ls=0.0,diis     2   -156.3728556235 -4.87D-07  1.01D-05  1.34D-07   129.1
+ d= 0,ls=0.0,diis     3   -156.3728556236 -8.05D-11  5.94D-06  1.62D-07   129.2
+
+
+         Total DFT energy =     -156.372855623616
+      One electron energy =     -444.602930271233
+           Coulomb energy =      193.567287652956
+    Exchange-Corr. energy =      -24.589474475251
+ Nuclear repulsion energy =      119.252261469913
+
+ Numeric. integr. density =       31.999994089747
+
+     Total iterative time =      0.1s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.013013D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.2D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985528   2 C  s                11      0.109953   2 C  s         
+    15     -0.094792   2 C  s                30      0.032909   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011308D+01
+              MO Center= -9.8D-01, -5.2D-01,  5.8D-02, r^2= 8.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.906785   1 C  s                40     -0.388414  10 C  s         
+     2      0.104392   1 C  s                 6     -0.090121   1 C  s         
+    41     -0.046406  10 C  s                45      0.044452  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011237D+01
+              MO Center= -2.1D-02,  8.3D-01, -5.4D-01, r^2= 8.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.906297  10 C  s                 1      0.387320   1 C  s         
+    41      0.102483  10 C  s                45     -0.083245  10 C  s         
+     2      0.042121   1 C  s                 6     -0.030094   1 C  s         
+    10      0.025530   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010179D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985085   6 C  s                26      0.106422   6 C  s         
+    30     -0.080849   6 C  s                15      0.025122   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.029237D-01
+              MO Center=  1.1D-01, -1.3D-01,  5.8D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.333236   2 C  s                 6      0.240589   1 C  s         
+    45      0.238994  10 C  s                30      0.198373   6 C  s         
+    11      0.171582   2 C  s                10     -0.161968   2 C  s         
+    26      0.113154   6 C  s                25     -0.102494   6 C  s         
+     1     -0.099659   1 C  s                40     -0.100093  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.900890D-01
+              MO Center= -5.1D-01,  3.8D-02, -1.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.483914   1 C  s                45     -0.437670  10 C  s         
+     1     -0.158633   1 C  s                 2      0.150044   1 C  s         
+    40      0.143283  10 C  s                41     -0.135158  10 C  s         
+    13     -0.102878   2 C  py               23      0.096454   5 H  s         
+    12     -0.090349   2 C  px               19      0.089847   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.787273D-01
+              MO Center=  4.5D-01, -1.7D-01,  1.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.416084   6 C  s                45     -0.328249  10 C  s         
+     6     -0.252312   1 C  s                26      0.172600   6 C  s         
+    25     -0.163687   6 C  s                12      0.156215   2 C  px        
+    40      0.107144  10 C  s                41     -0.102795  10 C  s         
+    34      0.095313   7 H  s                36      0.093941   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.207684D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.463800   2 C  s                30     -0.282931   6 C  s         
+     6     -0.188337   1 C  s                45     -0.184349  10 C  s         
+    27     -0.178552   6 C  px                3      0.140502   1 C  px        
+    43     -0.139578  10 C  py               11      0.138754   2 C  s         
+    10     -0.134491   2 C  s                34     -0.127926   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.513607D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.220999   6 C  py                3     -0.174740   1 C  px        
+    13      0.155459   2 C  py               34     -0.150239   7 H  s         
+    32      0.142634   6 C  py               36      0.136509   8 H  s         
+    27      0.129186   6 C  px               12      0.128062   2 C  px        
+    42      0.127996  10 C  px               35     -0.120802   7 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.438715D-01
+              MO Center=  1.4D-01, -2.0D-01,  1.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.198336   1 C  py               27      0.192716   6 C  px        
+    12     -0.182129   2 C  px               42     -0.180338  10 C  px        
+    23     -0.155612   5 H  s                51     -0.145111  12 H  s         
+     8      0.142167   1 C  py               46     -0.132637  10 C  px        
+    30      0.123930   6 C  s                43     -0.122143  10 C  py        
+
+ Vector   11  Occ=2.000000D+00  E=-4.298921D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.1D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.210304   1 C  pz               44      0.209234  10 C  pz        
+     9      0.154481   1 C  pz               48      0.154716  10 C  pz        
+    38     -0.142482   9 H  s                19     -0.141134   3 H  s         
+    14      0.134009   2 C  pz               21      0.133346   4 H  s         
+     4      0.130739   1 C  py               20     -0.130805   3 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.839769D-01
+              MO Center= -7.2D-01,  2.4D-01, -4.2D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.241390   1 C  pz               44     -0.232502  10 C  pz        
+     9      0.193143   1 C  pz               48     -0.185331  10 C  pz        
+    38      0.171891   9 H  s                19     -0.167247   3 H  s         
+    39      0.156598   9 H  s                21      0.154566   4 H  s         
+    20     -0.151801   3 H  s                43     -0.151384  10 C  py        
+
+ Vector   13  Occ=2.000000D+00  E=-3.693014D-01
+              MO Center=  5.9D-02, -5.6D-02,  4.6D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.249032  10 C  px                4      0.196289   1 C  py        
+    46      0.196071  10 C  px               51      0.175536  12 H  s         
+    23     -0.170628   5 H  s                52      0.165381  12 H  s         
+    24     -0.161506   5 H  s                 8      0.154435   1 C  py        
+    28     -0.155045   6 C  py                5     -0.123903   1 C  pz        
+
+ Vector   14  Occ=2.000000D+00  E=-3.653530D-01
+              MO Center= -9.5D-02, -2.9D-02, -1.8D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.230306   2 C  px               27     -0.209065   6 C  px        
+     3     -0.204446   1 C  px               42     -0.177266  10 C  px        
+     7     -0.157510   1 C  px               46     -0.151979  10 C  px        
+    16      0.144755   2 C  px               50      0.119776  11 H  s         
+    22      0.115090   4 H  s                31     -0.115330   6 C  px        
+
+ Vector   15  Occ=2.000000D+00  E=-3.339618D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.227697   2 C  py               43     -0.216145  10 C  py        
+     3     -0.201958   1 C  px               47     -0.168775  10 C  py        
+    12      0.156493   2 C  px               17      0.156785   2 C  py        
+     7     -0.154934   1 C  px                4     -0.153885   1 C  py        
+    35      0.153326   7 H  s                37     -0.153886   8 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.415118D-01
+              MO Center=  5.9D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.330155   6 C  pz               29      0.304102   6 C  pz        
+    18      0.269618   2 C  pz               14      0.262829   2 C  pz        
+    32      0.180067   6 C  py               28      0.167312   6 C  py        
+    13      0.155942   2 C  py               17      0.152888   2 C  py        
+    39      0.128655   9 H  s                20      0.127782   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.530079D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.554069   6 C  pz               18      0.520130   2 C  pz        
+    14      0.319929   2 C  pz               17      0.312512   2 C  py        
+    32     -0.306558   6 C  py               29     -0.295465   6 C  pz        
+    39      0.292293   9 H  s                20      0.286930   3 H  s         
+    22     -0.236824   4 H  s                50     -0.224708  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.199502D-01
+              MO Center= -2.0D-01,  4.5D-02, -1.2D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.250316   1 C  s                45      1.228339  10 C  s         
+    52     -0.694340  12 H  s                24     -0.672209   5 H  s         
+    30      0.655636   6 C  s                22     -0.647187   4 H  s         
+    50     -0.635116  11 H  s                20     -0.627167   3 H  s         
+    39     -0.612160   9 H  s                37     -0.543596   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.582916D-01
+              MO Center= -1.2D-01,  2.3D-01, -1.6D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.850666  12 H  s                46      0.815165  10 C  px        
+    24     -0.723289   5 H  s                50      0.705575  11 H  s         
+    22      0.662229   4 H  s                39      0.650300   9 H  s         
+    37     -0.580438   8 H  s                20      0.563895   3 H  s         
+     8     -0.489511   1 C  py                7      0.448506   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.664280D-01
+              MO Center=  4.7D-01, -5.7D-01,  4.0D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.043462   7 H  s                37     -0.857225   8 H  s         
+    32      0.671655   6 C  py               24      0.601559   5 H  s         
+     6      0.561373   1 C  s                45     -0.560423  10 C  s         
+     8      0.542940   1 C  py               22     -0.446066   4 H  s         
+    20     -0.430403   3 H  s                50      0.379799  11 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.835253D-01
+              MO Center= -6.0D-01,  6.0D-02, -2.9D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.683395   1 C  s                45     -1.572396  10 C  s         
+    24     -0.898213   5 H  s                20     -0.794239   3 H  s         
+    39      0.787003   9 H  s                52      0.751193  12 H  s         
+    50      0.707338  11 H  s                22     -0.697374   4 H  s         
+     7     -0.293261   1 C  px               37      0.292736   8 H  s         
+
+ Vector   22  Occ=0.000000D+00  E= 1.914931D-01
+              MO Center=  6.1D-01, -3.6D-01,  7.9D-02, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.498893   6 C  s                35     -0.907750   7 H  s         
+    37     -0.903094   8 H  s                45     -0.819172  10 C  s         
+    39      0.711043   9 H  s                52      0.613536  12 H  s         
+    24      0.570199   5 H  s                 6     -0.546489   1 C  s         
+    20      0.508211   3 H  s                22     -0.474934   4 H  s         
+
+ Vector   23  Occ=0.000000D+00  E= 1.993812D-01
+              MO Center= -4.2D-01, -1.5D-01,  4.8D-02, r^2= 5.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.044935   6 C  s                20     -0.906323   3 H  s         
+    22      0.882529   4 H  s                 9     -0.867570   1 C  pz        
+    50      0.728343  11 H  s                35     -0.662213   7 H  s         
+    48     -0.600276  10 C  pz               39     -0.573457   9 H  s         
+    37     -0.525004   8 H  s                45     -0.475684  10 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.044251D-01
+              MO Center= -7.8D-01,  5.1D-01, -5.4D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50     -1.083082  11 H  s                39      1.050711   9 H  s         
+    20     -0.911161   3 H  s                22      0.882642   4 H  s         
+    48      0.829921  10 C  pz                9     -0.717383   1 C  pz        
+    47      0.570849  10 C  py                8     -0.415732   1 C  py        
+    44      0.213058  10 C  pz               46     -0.200416  10 C  px        
+
+ Vector   25  Occ=0.000000D+00  E= 2.351242D-01
+              MO Center=  2.6D-01, -6.6D-02,  1.0D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.088935  12 H  s                24      1.010064   5 H  s         
+    46      0.878265  10 C  px               37      0.771678   8 H  s         
+    35     -0.696138   7 H  s                 8      0.622486   1 C  py        
+    22     -0.583187   4 H  s                50      0.527383  11 H  s         
+     7     -0.491534   1 C  px               32     -0.474437   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.492280D-01
+              MO Center= -2.5D-01, -2.5D-03, -1.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.845027   2 C  s                 6     -1.138522   1 C  s         
+    45     -1.041472  10 C  s                 7     -0.939633   1 C  px        
+    47      0.912626  10 C  py               30     -0.689481   6 C  s         
+    16     -0.602879   2 C  px                8     -0.575435   1 C  py        
+    48     -0.513883  10 C  pz               18     -0.331187   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.448338D-01
+              MO Center=  2.7D-01, -1.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.797647   2 C  py                7      1.297432   1 C  px        
+    16      1.264623   2 C  px               32     -1.149185   6 C  py        
+     6      1.117186   1 C  s                37      1.121207   8 H  s         
+    45     -1.107550  10 C  s                47      1.112079  10 C  py        
+    35     -1.085434   7 H  s                18     -0.797941   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.351145D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.862381   6 C  s                16     -2.580455   2 C  px        
+    31     -2.393590   6 C  px               15     -2.324087   2 C  s         
+    18     -1.206040   2 C  pz               17      1.198651   2 C  py        
+    32      1.178969   6 C  py               33     -1.094204   6 C  pz        
+     8     -0.850861   1 C  py               46      0.811605  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.492145D-01
+              MO Center= -3.7D-01,  7.7D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.611932  10 C  px                8      0.565963   1 C  py        
+    42      0.464702  10 C  px                4     -0.443307   1 C  py        
+     9     -0.373850   1 C  pz               23      0.369871   5 H  s         
+    51      0.355026  12 H  s                27     -0.310969   6 C  px        
+     5      0.272514   1 C  pz               47     -0.272556  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.913848D-01
+              MO Center= -1.7D-01, -3.2D-01,  8.7D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.981784   1 C  px                3     -0.633665   1 C  px        
+    32     -0.612263   6 C  py               47      0.522968  10 C  py        
+    46     -0.440285  10 C  px               16      0.435431   2 C  px        
+    31     -0.410346   6 C  px               48     -0.384329  10 C  pz        
+    43     -0.347247  10 C  py               34     -0.312698   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.010039D-01
+              MO Center=  3.1D-01, -2.0D-01,  9.0D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.619367  10 C  py               29     -0.578292   6 C  pz        
+     9      0.552396   1 C  pz               33      0.483592   6 C  pz        
+    14     -0.422493   2 C  pz               16     -0.362241   2 C  px        
+    43     -0.353798  10 C  py                7     -0.315335   1 C  px        
+    48      0.288704  10 C  pz               13     -0.282609   2 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.110215D-01
+              MO Center=  8.0D-02,  1.9D-01, -6.8D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.783017  10 C  py               16      0.768092   2 C  px        
+    15     -0.692436   2 C  s                48      0.662294  10 C  pz        
+     8      0.607677   1 C  py                7      0.580303   1 C  px        
+    43      0.520188  10 C  py               18      0.462612   2 C  pz        
+    30     -0.463085   6 C  s                44     -0.444926  10 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.677043D-01
+              MO Center= -3.8D-01,  9.1D-02, -1.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.880810  10 C  pz                9      0.875380   1 C  pz        
+     8      0.548749   1 C  py               44      0.527859  10 C  pz        
+     5     -0.511473   1 C  pz               47     -0.495995  10 C  py        
+    19      0.338503   3 H  s                38     -0.338909   9 H  s         
+     4     -0.331565   1 C  py               21     -0.308167   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.119388D-01
+              MO Center=  7.1D-01, -3.9D-01,  3.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.821033   6 C  pz               29     -0.718953   6 C  pz        
+    32      0.494940   6 C  py               28     -0.437166   6 C  py        
+    18     -0.386671   2 C  pz               14      0.377388   2 C  pz        
+    17     -0.355679   2 C  py               16      0.273045   2 C  px        
+    48     -0.262330  10 C  pz               13      0.257256   2 C  py        
+
+ Vector   35  Occ=0.000000D+00  E= 8.406386D-01
+              MO Center=  9.0D-02, -1.8D-01,  9.4D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.037387   2 C  py               47      0.793602  10 C  py        
+     7      0.645855   1 C  px               13     -0.644159   2 C  py        
+    16      0.588298   2 C  px               48     -0.486520  10 C  pz        
+     8      0.468542   1 C  py               18     -0.447792   2 C  pz        
+    34      0.425915   7 H  s                23      0.384199   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.501041D-01
+              MO Center=  1.2D+00, -6.3D-01,  5.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.671844   8 H  s                31      0.651875   6 C  px        
+     7      0.552015   1 C  px               34     -0.547090   7 H  s         
+    12     -0.509545   2 C  px               30      0.493691   6 C  s         
+    27     -0.465213   6 C  px               46      0.345039  10 C  px        
+    16      0.317074   2 C  px               33      0.306336   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.983522D-01
+              MO Center= -8.1D-02,  7.5D-03,  3.5D-03, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.563114   2 C  px               18      1.337863   2 C  pz        
+    30     -1.317392   6 C  s                 9     -0.977648   1 C  pz        
+    46     -0.951953  10 C  px                6      0.762973   1 C  s         
+    45      0.737857  10 C  s                48     -0.636151  10 C  pz        
+     8      0.570076   1 C  py               24      0.556822   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.327482D-01
+              MO Center= -1.4D-01, -1.3D-02, -1.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.045431   1 C  py               48      1.046264  10 C  pz        
+    16      0.971931   2 C  px               17     -0.959551   2 C  py        
+     9      0.903918   1 C  pz               18     -0.811271   2 C  pz        
+    46     -0.757578  10 C  px               47      0.723113  10 C  py        
+    50     -0.674985  11 H  s                22     -0.666211   4 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.727811D-01
+              MO Center= -5.6D-01,  1.7D-01, -3.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.961644   2 C  px               30     -0.777754   6 C  s         
+    18      0.537370   2 C  pz               38      0.499576   9 H  s         
+    19      0.494025   3 H  s                46     -0.487504  10 C  px        
+    21      0.483613   4 H  s                49      0.483530  11 H  s         
+     8      0.467669   1 C  py               17     -0.464688   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.940255D-01
+              MO Center=  1.2D-01, -1.2D-01,  2.0D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.315198  10 C  px               17     -1.049229   2 C  py        
+     8      0.908265   1 C  py               52     -0.781944  12 H  s         
+    16     -0.774566   2 C  px               24      0.771897   5 H  s         
+     9     -0.745060   1 C  pz                6     -0.712395   1 C  s         
+    35      0.708051   7 H  s                37     -0.702303   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042703D+00
+              MO Center= -6.6D-01,  2.0D-01, -4.0D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.721138   3 H  s                18      0.691458   2 C  pz        
+    39      0.646359   9 H  s                50     -0.626256  11 H  s         
+    19     -0.584181   3 H  s                38     -0.572863   9 H  s         
+    22     -0.540696   4 H  s                49      0.535106  11 H  s         
+    21      0.527504   4 H  s                33     -0.387624   6 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.052993D+00
+              MO Center=  8.4D-01, -5.2D-01,  4.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.444959   6 C  py               35      1.298957   7 H  s         
+    37     -1.254994   8 H  s                31      0.892253   6 C  px        
+    46     -0.768283  10 C  px               28     -0.720647   6 C  py        
+    22      0.597352   4 H  s                33     -0.593140   6 C  pz        
+     8     -0.578263   1 C  py               24     -0.510938   5 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077697D+00
+              MO Center= -9.2D-01,  3.1D-01, -6.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.017016   3 H  s                39     -1.021019   9 H  s         
+    50      0.891864  11 H  s                22     -0.875163   4 H  s         
+    38      0.640394   9 H  s                19     -0.621616   3 H  s         
+     9      0.580628   1 C  pz               48     -0.547974  10 C  pz        
+    49     -0.524537  11 H  s                21      0.516156   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.087677D+00
+              MO Center= -1.7D-01, -2.0D-01,  1.2D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.823309   5 H  s                51     -0.707016  12 H  s         
+    24     -0.642116   5 H  s                32     -0.604256   6 C  py        
+    52      0.503086  12 H  s                17     -0.484078   2 C  py        
+    31     -0.471407   6 C  px               46      0.449986  10 C  px        
+    16     -0.413165   2 C  px                7     -0.409739   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110811D+00
+              MO Center=  3.9D-01, -1.1D-01,  1.2D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.942598  12 H  s                24      0.914488   5 H  s         
+    51     -0.800747  12 H  s                23     -0.703349   5 H  s         
+    31      0.681623   6 C  px               37     -0.665086   8 H  s         
+    35     -0.606332   7 H  s                27     -0.418393   6 C  px        
+    30      0.390235   6 C  s                 6     -0.371487   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.146766D+00
+              MO Center= -6.7D-01,  3.4D-01, -3.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.860885  12 H  s                 8      0.799002   1 C  py        
+    47      0.786449  10 C  py               24      0.750808   5 H  s         
+    46      0.630780  10 C  px               45      0.587397  10 C  s         
+     6     -0.539353   1 C  s                50     -0.519342  11 H  s         
+    21     -0.505222   4 H  s                49      0.501431  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167494D+00
+              MO Center=  2.2D-01, -1.9D-01,  1.7D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.739047   2 C  px               30     -1.660214   6 C  s         
+    31      1.388263   6 C  px               17     -1.355115   2 C  py        
+    18      1.307748   2 C  pz               15      0.716982   2 C  s         
+    35     -0.713571   7 H  s                37     -0.711384   8 H  s         
+     6      0.691203   1 C  s                45      0.688286  10 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.424188D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.293804   6 C  s                26     -1.249586   6 C  s         
+    11     -0.930675   2 C  s                15      0.902945   2 C  s         
+    16     -0.809753   2 C  px               37     -0.617784   8 H  s         
+    35     -0.595397   7 H  s                41     -0.543740  10 C  s         
+     2     -0.539173   1 C  s                45      0.530381  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.510641D+00
+              MO Center=  6.4D-01, -4.2D-01,  3.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.082598   2 C  py               32     -2.211204   6 C  py        
+    16      2.190884   2 C  px               45     -1.439335  10 C  s         
+    31     -1.406100   6 C  px               18     -1.340725   2 C  pz        
+     6      1.331097   1 C  s                33      0.986153   6 C  pz        
+     7      0.853684   1 C  px               35     -0.771138   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742323D+00
+              MO Center=  4.6D-01, -2.6D-01,  1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.716461   6 C  s                 6     -1.976296   1 C  s         
+    45     -1.847395  10 C  s                15     -1.779472   2 C  s         
+    16     -1.746555   2 C  px               26     -1.308194   6 C  s         
+    41      0.964029  10 C  s                 2      0.927623   1 C  s         
+    31     -0.897102   6 C  px               11      0.713424   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.910955D+00
+              MO Center=  4.7D-02, -7.3D-02,  2.4D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.938350   2 C  s                45     -2.753092  10 C  s         
+     6     -2.606510   1 C  s                30     -2.184555   6 C  s         
+    11     -1.625827   2 C  s                41      0.976907  10 C  s         
+     2      0.927615   1 C  s                 7     -0.598625   1 C  px        
+    31      0.569299   6 C  px               52      0.497423  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034610D+00
+              MO Center= -5.4D-01,  1.4D-01, -2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.105852   1 C  s                45     -3.960872  10 C  s         
+    17      2.186351   2 C  py               16      1.605440   2 C  px        
+     2     -1.516939   1 C  s                41      1.467850  10 C  s         
+    18     -0.952122   2 C  pz               32     -0.865756   6 C  py        
+     7      0.758318   1 C  px               47      0.705628  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16201075 y =  -0.23560375 z =   0.09085286
+
+ moments of inertia (a.u.)
+ ------------------
+         215.117590658152         -22.252935544528         -23.403789108781
+         -22.252935544528         251.463316810594          78.676744070162
+         -23.403789108781          78.676744070162         341.877036469424
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.157747     -2.097569     -2.097569      4.037392
+     1   0 1 0      0.059415      3.531807      3.531807     -7.004199
+     1   0 0 1     -0.113803     -1.135149     -1.135149      2.156496
+
+     2   2 0 0    -19.095398    -71.199227    -71.199227    123.303055
+     2   1 1 0      0.259670     -6.845874     -6.845874     13.951417
+     2   1 0 1      0.155817     -7.090108     -7.090108     14.336033
+     2   0 2 0    -19.379512    -60.905310    -60.905310    102.431108
+     2   0 1 1     -0.792199     24.674331     24.674331    -50.140862
+     2   0 0 2    -20.432282    -31.888305    -31.888305     43.344328
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.252964  -1.557663   0.364774   -0.000130   0.000325   0.000348
+   2 C       0.316442  -0.303239   0.217853   -0.000516   0.000123   0.001055
+   3 H      -2.897212  -2.023376  -1.552129    0.001120   0.000833   0.000103
+   4 H      -3.661031  -0.272512   1.184579   -0.000673   0.000092  -0.000628
+   5 H      -2.198718  -3.294063   1.483486   -0.000152   0.000129  -0.000236
+   6 C       2.414793  -1.315561   1.184579   -0.000358  -0.000001   0.000763
+   7 H       2.428924  -3.116208   2.170466    0.001606  -0.000979  -0.000453
+   8 H       4.228800  -0.382989   0.961893   -0.000498   0.000107  -0.001052
+   9 H      -0.123188   1.757804  -3.257266    0.000266  -0.000656   0.000474
+  10 C       0.363945   2.143455  -1.276688   -0.000278  -0.000308   0.000392
+  11 H      -1.025896   3.502753  -0.554719    0.000239   0.000565  -0.000939
+  12 H       2.232412   3.022442  -1.222921   -0.000627  -0.000231   0.000174
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ neb: finished bead                     6
+ neb: final energy  -156.37285562361600     
+ neb: running bead                     7
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:    129.4
+   Time prior to 1st pass:    129.4
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3730135531 -2.76D+02  2.60D-05  1.62D-06   129.5
+ d= 0,ls=0.0,diis     2   -156.3730138882 -3.35D-07  1.17D-05  1.85D-07   129.5
+ d= 0,ls=0.0,diis     3   -156.3730138844  3.81D-09  7.28D-06  2.23D-07   129.6
+
+
+         Total DFT energy =     -156.373013884401
+      One electron energy =     -444.599224824766
+           Coulomb energy =      193.565475274827
+    Exchange-Corr. energy =      -24.589490749996
+ Nuclear repulsion energy =      119.250226415534
+
+ Numeric. integr. density =       31.999994758820
+
+     Total iterative time =      0.1s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.013008D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.1D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985523   2 C  s                11      0.109948   2 C  s         
+    15     -0.094803   2 C  s                30      0.032956   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011306D+01
+              MO Center= -9.2D-01, -4.4D-01,  2.1D-02, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.884267   1 C  s                40     -0.437351  10 C  s         
+     2      0.101928   1 C  s                 6     -0.088331   1 C  s         
+    41     -0.051933  10 C  s                45      0.048948  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011241D+01
+              MO Center= -7.8D-02,  7.5D-01, -5.1D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.883722  10 C  s                 1      0.436280   1 C  s         
+    41      0.099805  10 C  s                45     -0.080785  10 C  s         
+     2      0.047762   1 C  s                 6     -0.034915   1 C  s         
+    10      0.026273   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010179D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985084   6 C  s                26      0.106423   6 C  s         
+    30     -0.080879   6 C  s                15      0.025138   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.029087D-01
+              MO Center=  1.1D-01, -1.4D-01,  5.7D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.333058   2 C  s                 6      0.240421   1 C  s         
+    45      0.239080  10 C  s                30      0.198587   6 C  s         
+    11      0.171647   2 C  s                10     -0.161988   2 C  s         
+    26      0.113238   6 C  s                25     -0.102578   6 C  s         
+     1     -0.099668   1 C  s                40     -0.100005  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.901123D-01
+              MO Center= -4.9D-01,  5.4D-02, -1.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.480145   1 C  s                45     -0.442378  10 C  s         
+     1     -0.157377   1 C  s                 2      0.148832   1 C  s         
+    40      0.144847  10 C  s                41     -0.136684  10 C  s         
+    13     -0.104329   2 C  py               23      0.095920   5 H  s         
+    51     -0.090564  12 H  s                19      0.088915   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.787080D-01
+              MO Center=  4.4D-01, -1.9D-01,  1.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.416360   6 C  s                45     -0.321747  10 C  s         
+     6     -0.259720   1 C  s                26      0.172751   6 C  s         
+    25     -0.163821   6 C  s                12      0.157295   2 C  px        
+    40      0.105065  10 C  s                41     -0.100857  10 C  s         
+    34      0.095301   7 H  s                36      0.094182   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.207427D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.463795   2 C  s                30     -0.282811   6 C  s         
+     6     -0.188011   1 C  s                45     -0.184699  10 C  s         
+    27     -0.178103   6 C  px                3      0.140312   1 C  px        
+    43     -0.139841  10 C  py               11      0.138799   2 C  s         
+    10     -0.134510   2 C  s                34     -0.127636   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.514356D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.219245   6 C  py                3     -0.174516   1 C  px        
+    13      0.156914   2 C  py               34     -0.148952   7 H  s         
+    32      0.141540   6 C  py               36      0.138091   8 H  s         
+    27      0.133137   6 C  px               12      0.125000   2 C  px        
+    42      0.125203  10 C  px               35     -0.119924   7 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.438079D-01
+              MO Center=  1.5D-01, -2.0D-01,  1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.198035   1 C  py               27      0.190205   6 C  px        
+    12     -0.184750   2 C  px               42     -0.183264  10 C  px        
+    23     -0.154790   5 H  s                51     -0.146250  12 H  s         
+     8      0.141854   1 C  py               46     -0.134761  10 C  px        
+    30      0.124422   6 C  s                16     -0.121944   2 C  px        
+
+ Vector   11  Occ=2.000000D+00  E=-4.299092D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.210973   1 C  pz               44      0.210397  10 C  pz        
+     9      0.155106   1 C  pz               48      0.155486  10 C  pz        
+    38     -0.141193   9 H  s                19     -0.140017   3 H  s         
+    14      0.134332   2 C  pz               21      0.134313   4 H  s         
+    49      0.132590  11 H  s                 4      0.129627   1 C  py        
+
+ Vector   12  Occ=2.000000D+00  E=-3.840465D-01
+              MO Center= -7.3D-01,  2.5D-01, -4.0D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.240426   1 C  pz               44     -0.233758  10 C  pz        
+     9      0.192375   1 C  pz               48     -0.186572  10 C  pz        
+    38      0.169394   9 H  s                19     -0.165799   3 H  s         
+    21      0.156651   4 H  s                39      0.154204   9 H  s         
+    49     -0.152753  11 H  s                20     -0.150526   3 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.692653D-01
+              MO Center=  5.5D-02, -7.7D-02,  4.3D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.246872  10 C  px                4      0.196237   1 C  py        
+    46      0.194296  10 C  px               51      0.174935  12 H  s         
+    23     -0.172118   5 H  s                52      0.164920  12 H  s         
+    24     -0.162860   5 H  s                 8      0.154604   1 C  py        
+    28     -0.154320   6 C  py                5     -0.126811   1 C  pz        
+
+ Vector   14  Occ=2.000000D+00  E=-3.652111D-01
+              MO Center= -8.6D-02, -2.4D-02, -2.9D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.229732   2 C  px               27     -0.207285   6 C  px        
+     3     -0.203980   1 C  px               42     -0.179355  10 C  px        
+     7     -0.157297   1 C  px               46     -0.153662  10 C  px        
+    16      0.144476   2 C  px               50      0.117738  11 H  s         
+    31     -0.114141   6 C  px               22      0.113016   4 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.340744D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.227669   2 C  py               43     -0.217797  10 C  py        
+     3     -0.202884   1 C  px               47     -0.170135  10 C  py        
+    12      0.156888   2 C  px               17      0.156841   2 C  py        
+     7     -0.155604   1 C  px               37     -0.153745   8 H  s         
+     4     -0.152603   1 C  py               35      0.153321   7 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.415906D-01
+              MO Center=  5.9D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.328092   6 C  pz               29      0.302375   6 C  pz        
+    18      0.268346   2 C  pz               14      0.262840   2 C  pz        
+    32      0.182533   6 C  py               28      0.169293   6 C  py        
+    13      0.155852   2 C  py               17      0.153788   2 C  py        
+    39      0.127854   9 H  s                20      0.127156   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.544763D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.551776   6 C  pz               18      0.521386   2 C  pz        
+    14      0.319609   2 C  pz               17      0.312022   2 C  py        
+    32     -0.310340   6 C  py               29     -0.294756   6 C  pz        
+    39      0.284500   9 H  s                20      0.280480   3 H  s         
+    22     -0.243284   4 H  s                50     -0.233909  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.199311D-01
+              MO Center= -2.0D-01,  3.8D-02, -1.1D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.247409   1 C  s                45      1.229692  10 C  s         
+    52     -0.694793  12 H  s                24     -0.676127   5 H  s         
+    30      0.658124   6 C  s                22     -0.641573   4 H  s         
+    50     -0.631482  11 H  s                20     -0.626952   3 H  s         
+    39     -0.614577   9 H  s                37     -0.540812   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.581258D-01
+              MO Center= -1.4D-01,  2.0D-01, -1.6D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.839737  12 H  s                46      0.812899  10 C  px        
+    24     -0.732416   5 H  s                50      0.696291  11 H  s         
+    22      0.656147   4 H  s                39      0.658517   9 H  s         
+    20      0.584281   3 H  s                37     -0.562163   8 H  s         
+     8     -0.497078   1 C  py                7      0.446535   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.663313D-01
+              MO Center=  5.0D-01, -5.4D-01,  3.8D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.029680   7 H  s                37     -0.876364   8 H  s         
+    32      0.667589   6 C  py               24      0.591527   5 H  s         
+     6      0.555998   1 C  s                45     -0.555707  10 C  s         
+     8      0.538204   1 C  py               22     -0.433227   4 H  s         
+    20     -0.423569   3 H  s                52     -0.399939  12 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.834601D-01
+              MO Center= -6.0D-01,  8.8D-02, -2.9D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.677697   1 C  s                45     -1.586430  10 C  s         
+    24     -0.882129   5 H  s                20     -0.781205   3 H  s         
+    39      0.781756   9 H  s                52      0.763243  12 H  s         
+    22     -0.717605   4 H  s                50      0.717211  11 H  s         
+     7     -0.299380   1 C  px               47     -0.291765  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.925111D-01
+              MO Center=  6.9D-01, -4.2D-01,  1.5D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.567496   6 C  s                35     -0.947944   7 H  s         
+    37     -0.930184   8 H  s                45     -0.813445  10 C  s         
+    39      0.647260   9 H  s                52      0.632982  12 H  s         
+    24      0.600617   5 H  s                 6     -0.595535   1 C  s         
+    20      0.480449   3 H  s                22     -0.424403   4 H  s         
+
+ Vector   23  Occ=0.000000D+00  E= 1.987188D-01
+              MO Center= -4.6D-01, -2.9D-02, -2.1D-02, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.958493   6 C  s                20     -0.886365   3 H  s         
+    22      0.883530   4 H  s                 9     -0.852113   1 C  pz        
+    50      0.792054  11 H  s                48     -0.661012  10 C  pz        
+    39     -0.654063   9 H  s                35     -0.602778   7 H  s         
+    37     -0.492235   8 H  s                45     -0.439764  10 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.042917D-01
+              MO Center= -8.3D-01,  4.6D-01, -5.2D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.056216  11 H  s                39     -1.035097   9 H  s         
+    20      0.942183   3 H  s                22     -0.918192   4 H  s         
+    48     -0.819959  10 C  pz                9      0.746933   1 C  pz        
+    47     -0.544493  10 C  py                8      0.434261   1 C  py        
+    44     -0.210893  10 C  pz                5      0.195488   1 C  pz        
+
+ Vector   25  Occ=0.000000D+00  E= 2.352546D-01
+              MO Center=  2.6D-01, -9.3D-02,  1.0D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.084037  12 H  s                24      1.019285   5 H  s         
+    46      0.880331  10 C  px               37      0.769292   8 H  s         
+    35     -0.704782   7 H  s                 8      0.611121   1 C  py        
+    22     -0.559865   4 H  s                50      0.518201  11 H  s         
+     7     -0.505180   1 C  px               32     -0.478450   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.491450D-01
+              MO Center= -2.5D-01,  2.2D-03, -1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.845313   2 C  s                 6     -1.130693   1 C  s         
+    45     -1.050448  10 C  s                 7     -0.929900   1 C  px        
+    47      0.919803  10 C  py               30     -0.688005   6 C  s         
+    16     -0.602456   2 C  px                8     -0.584665   1 C  py        
+    48     -0.514465  10 C  pz               18     -0.321284   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.448137D-01
+              MO Center=  2.6D-01, -1.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.800853   2 C  py                7      1.299094   1 C  px        
+    16      1.265817   2 C  px               32     -1.148374   6 C  py        
+     6      1.119393   1 C  s                37      1.118280   8 H  s         
+    45     -1.111275  10 C  s                47      1.112441  10 C  py        
+    35     -1.089336   7 H  s                18     -0.798270   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.356439D-01
+              MO Center=  1.0D+00, -5.9D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.860108   6 C  s                16     -2.570711   2 C  px        
+    31     -2.390705   6 C  px               15     -2.326739   2 C  s         
+    18     -1.218239   2 C  pz               17      1.200340   2 C  py        
+    32      1.167732   6 C  py               33     -1.115440   6 C  pz        
+     8     -0.847824   1 C  py               46      0.812346  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.490777D-01
+              MO Center= -3.7D-01,  8.2D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.617626  10 C  px                8      0.570679   1 C  py        
+    42      0.467490  10 C  px                4     -0.446406   1 C  py        
+     9     -0.369866   1 C  pz               23      0.368313   5 H  s         
+    51      0.356545  12 H  s                27     -0.305706   6 C  px        
+     5      0.271493   1 C  pz               47     -0.268825  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.917050D-01
+              MO Center= -1.4D-01, -2.8D-01,  7.2D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.963270   1 C  px                3     -0.619535   1 C  px        
+    32     -0.610107   6 C  py               47      0.552062  10 C  py        
+    46     -0.429154  10 C  px               31     -0.413833   6 C  px        
+    16      0.405429   2 C  px               48     -0.397219  10 C  pz        
+    43     -0.366017  10 C  py               17      0.317666   2 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.014598D-01
+              MO Center=  3.2D-01, -2.3D-01,  1.2D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.575704   6 C  pz                9      0.545218   1 C  pz        
+    47      0.546671  10 C  py               33      0.485872   6 C  pz        
+    14     -0.439106   2 C  pz               48      0.342999  10 C  pz        
+    43     -0.309372  10 C  py               16     -0.297529   2 C  px        
+     7     -0.290251   1 C  px               13     -0.287231   2 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.106039D-01
+              MO Center=  4.1D-02,  1.8D-01, -8.2D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.813210  10 C  py               16      0.806741   2 C  px        
+    15     -0.705145   2 C  s                48      0.631801  10 C  pz        
+     7      0.625619   1 C  px                8      0.605050   1 C  py        
+    43      0.535955  10 C  py               30     -0.482985   6 C  s         
+     3     -0.473017   1 C  px               18      0.467635   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.678088D-01
+              MO Center= -3.8D-01,  8.5D-02, -1.3D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.879682   1 C  pz               48     -0.881046  10 C  pz        
+     8      0.542830   1 C  py               44      0.524489  10 C  pz        
+     5     -0.513582   1 C  pz               47     -0.503380  10 C  py        
+    19      0.334778   3 H  s                38     -0.333987   9 H  s         
+     4     -0.325097   1 C  py               21     -0.312467   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.124214D-01
+              MO Center=  7.2D-01, -4.0D-01,  3.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.826194   6 C  pz               29     -0.720799   6 C  pz        
+    32      0.495643   6 C  py               28     -0.435490   6 C  py        
+    18     -0.419117   2 C  pz               14      0.391295   2 C  pz        
+    17     -0.343218   2 C  py               13      0.256437   2 C  py        
+    38     -0.251957   9 H  s                19     -0.245371   3 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.411957D-01
+              MO Center=  6.4D-02, -1.6D-01,  7.2D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.037149   2 C  py               47      0.799507  10 C  py        
+     7      0.656594   1 C  px               13     -0.641367   2 C  py        
+    16      0.610537   2 C  px                8      0.479002   1 C  py        
+    48     -0.480429  10 C  pz               18     -0.452489   2 C  pz        
+    34      0.405006   7 H  s                23      0.387121   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.497505D-01
+              MO Center=  1.2D+00, -6.5D-01,  5.8D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.674389   8 H  s                31      0.655647   6 C  px        
+    34     -0.560786   7 H  s                 7      0.533165   1 C  px        
+    30      0.501624   6 C  s                12     -0.497862   2 C  px        
+    27     -0.468235   6 C  px               46      0.342205  10 C  px        
+    33      0.307696   6 C  pz               16      0.292739   2 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.993748D-01
+              MO Center= -9.0D-02,  5.6D-03, -1.4D-02, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.651619   2 C  px               30     -1.381640   6 C  s         
+    18      1.253171   2 C  pz               46     -1.022530  10 C  px        
+     9     -0.913492   1 C  pz                6      0.785078   1 C  s         
+    45      0.759459  10 C  s                 8      0.645575   1 C  py        
+    24      0.576458   5 H  s                52      0.567158  12 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.314637D-01
+              MO Center= -1.3D-01, -1.9D-02, -9.5D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.106340  10 C  pz                9      0.992220   1 C  pz        
+     8      0.983310   1 C  py               17     -0.924304   2 C  py        
+    18     -0.926127   2 C  pz               16      0.822943   2 C  px        
+    47      0.734667  10 C  py               46     -0.654493  10 C  px        
+    50     -0.649534  11 H  s                22     -0.641480   4 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.726316D-01
+              MO Center= -5.6D-01,  1.8D-01, -3.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.960144   2 C  px               30     -0.774387   6 C  s         
+    18      0.523288   2 C  pz               38      0.498489   9 H  s         
+    19      0.493309   3 H  s                46     -0.491384  10 C  px        
+    21      0.485272   4 H  s                49      0.485927  11 H  s         
+     8      0.464279   1 C  py               17     -0.465883   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.938883D-01
+              MO Center=  1.2D-01, -1.2D-01,  2.6D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.319226  10 C  px               17     -1.050076   2 C  py        
+     8      0.917796   1 C  py               52     -0.778708  12 H  s         
+    24      0.771733   5 H  s                16     -0.766993   2 C  px        
+     9     -0.733285   1 C  pz                6     -0.710670   1 C  s         
+    35      0.705133   7 H  s                37     -0.701199   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043114D+00
+              MO Center= -7.0D-01,  2.2D-01, -3.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.711651   3 H  s                18      0.688489   2 C  pz        
+    39      0.642642   9 H  s                50     -0.630162  11 H  s         
+    19     -0.584558   3 H  s                22     -0.574321   4 H  s         
+    38     -0.570028   9 H  s                21      0.541098   4 H  s         
+    49      0.542438  11 H  s                14     -0.385146   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.052997D+00
+              MO Center=  8.8D-01, -5.3D-01,  4.9D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.453347   6 C  py               35      1.307720   7 H  s         
+    37     -1.274700   8 H  s                31      0.922070   6 C  px        
+    46     -0.766173  10 C  px               28     -0.724110   6 C  py        
+    33     -0.607815   6 C  pz                8     -0.572057   1 C  py        
+    22      0.550496   4 H  s                24     -0.511184   5 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077617D+00
+              MO Center= -9.5D-01,  3.4D-01, -6.3D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.011231   9 H  s                20      1.005223   3 H  s         
+    50      0.911689  11 H  s                22     -0.896078   4 H  s         
+    38      0.630644   9 H  s                19     -0.613146   3 H  s         
+     9      0.585073   1 C  pz               48     -0.560102  10 C  pz        
+    49     -0.542351  11 H  s                21      0.532640   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.087126D+00
+              MO Center= -1.4D-01, -1.6D-01,  8.6D-02, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.810584   5 H  s                51     -0.726671  12 H  s         
+    24     -0.628779   5 H  s                32     -0.591269   6 C  py        
+    52      0.528077  12 H  s                17     -0.493636   2 C  py        
+    31     -0.451377   6 C  px               46      0.445023  10 C  px        
+    16     -0.409204   2 C  px                7     -0.398621   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110521D+00
+              MO Center=  3.6D-01, -1.4D-01,  1.3D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.942760  12 H  s                24      0.926382   5 H  s         
+    51     -0.791100  12 H  s                23     -0.722164   5 H  s         
+    31      0.676333   6 C  px               37     -0.657819   8 H  s         
+    35     -0.604223   7 H  s                27     -0.416328   6 C  px        
+    30      0.390197   6 C  s                 6     -0.358058   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.146131D+00
+              MO Center= -6.7D-01,  3.2D-01, -3.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.856700  12 H  s                 8      0.800980   1 C  py        
+    47      0.771736  10 C  py               24      0.762461   5 H  s         
+    46      0.635415  10 C  px               45      0.580614  10 C  s         
+     6     -0.542714   1 C  s                50     -0.504120  11 H  s         
+    21     -0.499510   4 H  s                49      0.496391  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167347D+00
+              MO Center=  2.3D-01, -2.0D-01,  1.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.739215   2 C  px               30     -1.658527   6 C  s         
+    31      1.392331   6 C  px               17     -1.347240   2 C  py        
+    18      1.322471   2 C  pz               15      0.716739   2 C  s         
+    35     -0.720188   7 H  s                37     -0.718182   8 H  s         
+     6      0.686921   1 C  s                45      0.687734  10 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.423850D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.291714   6 C  s                26     -1.248903   6 C  s         
+    11     -0.931061   2 C  s                15      0.903784   2 C  s         
+    16     -0.804995   2 C  px               37     -0.615740   8 H  s         
+    35     -0.597580   7 H  s                41     -0.543361  10 C  s         
+     2     -0.539828   1 C  s                45      0.526327  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.512086D+00
+              MO Center=  6.4D-01, -4.2D-01,  3.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.087436   2 C  py               32     -2.203274   6 C  py        
+    16      2.188423   2 C  px               31     -1.426093   6 C  px        
+    45     -1.424879  10 C  s                18     -1.347677   2 C  pz        
+     6      1.338814   1 C  s                33      0.982899   6 C  pz        
+     7      0.859477   1 C  px               35     -0.764618   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742170D+00
+              MO Center=  4.5D-01, -2.6D-01,  1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.722605   6 C  s                 6     -1.960446   1 C  s         
+    45     -1.857325  10 C  s                15     -1.784469   2 C  s         
+    16     -1.727019   2 C  px               26     -1.310090   6 C  s         
+    41      0.959911  10 C  s                 2      0.929252   1 C  s         
+    31     -0.910952   6 C  px               18     -0.726286   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.911561D+00
+              MO Center=  4.5D-02, -8.1D-02,  2.2D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.939708   2 C  s                45     -2.738716  10 C  s         
+     6     -2.624675   1 C  s                30     -2.185385   6 C  s         
+    11     -1.624639   2 C  s                41      0.972580  10 C  s         
+     2      0.935519   1 C  s                 7     -0.601722   1 C  px        
+    31      0.572746   6 C  px               52      0.499391  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034981D+00
+              MO Center= -5.3D-01,  1.4D-01, -2.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.099276   1 C  s                45     -3.984751  10 C  s         
+    17      2.205092   2 C  py               16      1.606667   2 C  px        
+     2     -1.511160   1 C  s                41      1.472597  10 C  s         
+    18     -0.962466   2 C  pz               32     -0.870149   6 C  py        
+     7      0.759499   1 C  px               47      0.711509  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16348360 y =  -0.23719925 z =   0.08718708
+
+ moments of inertia (a.u.)
+ ------------------
+         215.522188108237         -22.412843755315         -23.575437386330
+         -22.412843755315         251.314467020595          78.814777891782
+         -23.575437386330          78.814777891782         341.699758662940
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.159005     -2.117165     -2.117165      4.075325
+     1   0 1 0      0.063966      3.553778      3.553778     -7.043589
+     1   0 0 1     -0.105405     -1.091724     -1.091724      2.078043
+
+     2   2 0 0    -19.101994    -71.088414    -71.088414    123.074835
+     2   1 1 0      0.271160     -6.891396     -6.891396     14.053951
+     2   1 0 1      0.170164     -7.141391     -7.141391     14.452946
+     2   0 2 0    -19.391428    -60.973265    -60.973265    102.555101
+     2   0 1 1     -0.795518     24.710850     24.710850    -50.217217
+     2   0 0 2    -20.414626    -31.955406    -31.955406     43.496186
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.249095  -1.561891   0.361394   -0.000078   0.000268   0.000257
+   2 C       0.320381  -0.308439   0.203225   -0.000468   0.000081   0.000779
+   3 H      -2.920072  -2.010905  -1.550269    0.000878   0.000685   0.000101
+   4 H      -3.643131  -0.281439   1.212042   -0.000474   0.000106  -0.000515
+   5 H      -2.183738  -3.307325   1.465507   -0.000095   0.000137  -0.000218
+   6 C       2.414050  -1.315091   1.185565   -0.000301  -0.000012   0.000587
+   7 H       2.415719  -3.108335   2.184567    0.001316  -0.000785  -0.000293
+   8 H       4.230116  -0.382984   0.978295   -0.000402   0.000113  -0.000810
+   9 H      -0.169044   1.781595  -3.253948    0.000250  -0.000513   0.000310
+  10 C       0.364329   2.144055  -1.280907   -0.000266  -0.000269   0.000297
+  11 H      -0.995207   3.510699  -0.515322    0.000232   0.000438  -0.000661
+  12 H       2.242690   3.003298  -1.258493   -0.000591  -0.000248   0.000166
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ neb: finished bead                     7
+ neb: final energy  -156.37301388440139     
+ neb: running bead                     8
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:    129.8
+   Time prior to 1st pass:    129.8
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3731344481 -2.76D+02  2.09D-05  1.02D-06   129.9
+ d= 0,ls=0.0,diis     2   -156.3731346577 -2.10D-07  9.89D-06  1.28D-07   129.9
+
+
+         Total DFT energy =     -156.373134657681
+      One electron energy =     -444.588957092941
+           Coulomb energy =      193.559449394269
+    Exchange-Corr. energy =      -24.589341803063
+ Nuclear repulsion energy =      119.245714844055
+
+ Numeric. integr. density =       31.999995081042
+
+     Total iterative time =      0.1s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.013010D+01
+              MO Center=  1.7D-01, -1.7D-01,  1.0D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985519   2 C  s                11      0.109944   2 C  s         
+    15     -0.094814   2 C  s                30      0.033001   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011312D+01
+              MO Center= -8.5D-01, -3.5D-01, -2.3D-02, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.857881   1 C  s                40     -0.487150  10 C  s         
+     2      0.099016   1 C  s                 6     -0.086143   1 C  s         
+    41     -0.057543  10 C  s                45      0.053480  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011253D+01
+              MO Center= -1.4D-01,  6.6D-01, -4.7D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.857283  10 C  s                 1      0.486116   1 C  s         
+    41      0.096684  10 C  s                45     -0.077957  10 C  s         
+     2      0.053514   1 C  s                 6     -0.039855   1 C  s         
+    10      0.026961   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010168D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985094   6 C  s                26      0.106428   6 C  s         
+    30     -0.080907   6 C  s                15      0.025152   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.029043D-01
+              MO Center=  1.1D-01, -1.4D-01,  5.6D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.333011   2 C  s                 6      0.240210   1 C  s         
+    45      0.239225  10 C  s                30      0.198671   6 C  s         
+    11      0.171709   2 C  s                10     -0.162013   2 C  s         
+    26      0.113344   6 C  s                25     -0.102678   6 C  s         
+     1     -0.099663   1 C  s                40     -0.099907  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.901834D-01
+              MO Center= -4.8D-01,  7.4D-02, -2.0D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.475434   1 C  s                45     -0.447848  10 C  s         
+     1     -0.155825   1 C  s                 2      0.147350   1 C  s         
+    40      0.146678  10 C  s                41     -0.138481  10 C  s         
+    13     -0.106023   2 C  py               23      0.095249   5 H  s         
+    51     -0.091354  12 H  s                19      0.087785   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.786526D-01
+              MO Center=  4.3D-01, -2.1D-01,  1.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.416597   6 C  s                45     -0.313906  10 C  s         
+     6     -0.268663   1 C  s                26      0.172845   6 C  s         
+    25     -0.163918   6 C  s                12      0.158529   2 C  px        
+    40      0.102545  10 C  s                41     -0.098505  10 C  s         
+    34      0.095249   7 H  s                36      0.094425   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.207301D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.463844   2 C  s                30     -0.282855   6 C  s         
+     6     -0.187504   1 C  s                45     -0.185100  10 C  s         
+    27     -0.177501   6 C  px                3      0.140075   1 C  px        
+    43     -0.140145  10 C  py               11      0.138832   2 C  s         
+    10     -0.134523   2 C  s                34     -0.127281   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.515365D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.217181   6 C  py                3     -0.174311   1 C  px        
+    13      0.158546   2 C  py               34     -0.147444   7 H  s         
+    32      0.140229   6 C  py               36      0.139719   8 H  s         
+    27      0.137428   6 C  px               12      0.121650   2 C  px        
+    42      0.122078  10 C  px               35     -0.118879   7 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.437155D-01
+              MO Center=  1.6D-01, -1.9D-01,  1.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.197501   1 C  py               12     -0.187536   2 C  px        
+    27      0.187400   6 C  px               42     -0.186570  10 C  px        
+    23     -0.153709   5 H  s                51     -0.147509  12 H  s         
+     8      0.141407   1 C  py               46     -0.137165  10 C  px        
+    30      0.124838   6 C  s                16     -0.123961   2 C  px        
+
+ Vector   11  Occ=2.000000D+00  E=-4.299076D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.211721   1 C  pz               44      0.211471  10 C  pz        
+     9      0.155798   1 C  pz               48      0.156197  10 C  pz        
+    38     -0.139925   9 H  s                19     -0.138917   3 H  s         
+    14      0.134682   2 C  pz               21      0.135304   4 H  s         
+    49      0.134185  11 H  s                 4      0.128504   1 C  py        
+
+ Vector   12  Occ=2.000000D+00  E=-3.841535D-01
+              MO Center= -7.3D-01,  2.5D-01, -3.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.239447   1 C  pz               44     -0.234977  10 C  pz        
+     9      0.191608   1 C  pz               48     -0.187745  10 C  pz        
+    38      0.166900   9 H  s                19     -0.164282   3 H  s         
+    21      0.158602   4 H  s                49     -0.155803  11 H  s         
+    39      0.151828   9 H  s                20     -0.149178   3 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.692359D-01
+              MO Center=  5.1D-02, -9.4D-02,  3.8D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.245144  10 C  px                4      0.196232   1 C  py        
+    46      0.192906  10 C  px               51      0.174416  12 H  s         
+    23     -0.173379   5 H  s                24     -0.164011   5 H  s         
+    52      0.164565  12 H  s                 8      0.154753   1 C  py        
+    28     -0.153880   6 C  py                5     -0.129343   1 C  pz        
+
+ Vector   14  Occ=2.000000D+00  E=-3.650636D-01
+              MO Center= -8.0D-02, -2.3D-02, -3.8D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.229070   2 C  px               27     -0.205765   6 C  px        
+     3     -0.203736   1 C  px               42     -0.180536  10 C  px        
+     7     -0.157300   1 C  px               46     -0.154606  10 C  px        
+    16      0.144112   2 C  px               50      0.115474  11 H  s         
+    31     -0.113182   6 C  px               22      0.111172   4 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.342284D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.227578   2 C  py               43     -0.219298  10 C  py        
+     3     -0.203750   1 C  px               47     -0.171357  10 C  py        
+    12      0.157241   2 C  px                7     -0.156200   1 C  px        
+    17      0.156866   2 C  py               35      0.153442   7 H  s         
+    37     -0.153679   8 H  s                 4     -0.151258   1 C  py        
+
+ Vector   16  Occ=2.000000D+00  E=-2.416433D-01
+              MO Center=  5.9D-01, -3.7D-01,  2.9D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.325857   6 C  pz               29      0.300503   6 C  pz        
+    18      0.267120   2 C  pz               14      0.262883   2 C  pz        
+    32      0.185032   6 C  py               28      0.171338   6 C  py        
+    13      0.155752   2 C  py               17      0.154738   2 C  py        
+    20      0.126487   3 H  s                39      0.127053   9 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.556425D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.6D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.549313   6 C  pz               18      0.522514   2 C  pz        
+    14      0.319221   2 C  pz               32     -0.314192   6 C  py        
+    17      0.311438   2 C  py               29     -0.293914   6 C  pz        
+    39      0.276596   9 H  s                20      0.273740   3 H  s         
+    22     -0.249502   4 H  s                50     -0.242745  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.199259D-01
+              MO Center= -1.9D-01,  2.9D-02, -1.1D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.244559   1 C  s                45      1.231634  10 C  s         
+    52     -0.695151  12 H  s                24     -0.681257   5 H  s         
+    30      0.659616   6 C  s                22     -0.635507   4 H  s         
+    20     -0.626290   3 H  s                50     -0.628185  11 H  s         
+    39     -0.616931   9 H  s                37     -0.536827   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.580279D-01
+              MO Center= -1.7D-01,  1.6D-01, -1.6D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.826132  12 H  s                46     -0.807776  10 C  px        
+    24      0.745435   5 H  s                50     -0.685222  11 H  s         
+    39     -0.663725   9 H  s                22     -0.654222   4 H  s         
+    20     -0.605984   3 H  s                37      0.535920   8 H  s         
+     8      0.508365   1 C  py                7     -0.445486   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.662201D-01
+              MO Center=  5.3D-01, -5.1D-01,  3.7D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.011199   7 H  s                37     -0.898974   8 H  s         
+    32      0.661126   6 C  py               24      0.575065   5 H  s         
+     6      0.551089   1 C  s                45     -0.550885  10 C  s         
+     8      0.529430   1 C  py               52     -0.429618  12 H  s         
+    22     -0.416371   4 H  s                20     -0.413710   3 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.833343D-01
+              MO Center= -5.9D-01,  1.2D-01, -2.8D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.668728   1 C  s                45     -1.602000  10 C  s         
+    24     -0.862890   5 H  s                39      0.775897   9 H  s         
+    52      0.777384  12 H  s                20     -0.770038   3 H  s         
+    22     -0.735049   4 H  s                50      0.728008  11 H  s         
+     7     -0.304912   1 C  px               47     -0.299159  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.934434D-01
+              MO Center=  8.3D-01, -5.0D-01,  2.6D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.662097   6 C  s                35     -1.000615   7 H  s         
+    37     -0.976982   8 H  s                45     -0.818441  10 C  s         
+     6     -0.660593   1 C  s                52      0.661444  12 H  s         
+    24      0.639508   5 H  s                39      0.550879   9 H  s         
+    20      0.421353   3 H  s                 8      0.375437   1 C  py        
+
+ Vector   23  Occ=0.000000D+00  E= 1.981187D-01
+              MO Center= -5.7D-01,  9.7D-02, -1.2D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22     -0.905390   4 H  s                20      0.889703   3 H  s         
+     9      0.850958   1 C  pz               50     -0.851331  11 H  s         
+    30     -0.799706   6 C  s                39      0.743518   9 H  s         
+    48      0.723516  10 C  pz               35      0.499517   7 H  s         
+    47      0.435037  10 C  py               37      0.418770   8 H  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.041067D-01
+              MO Center= -8.7D-01,  4.2D-01, -5.1D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.034482  11 H  s                39     -1.021198   9 H  s         
+    20      0.963275   3 H  s                22     -0.944811   4 H  s         
+    48     -0.812645  10 C  pz                9      0.767845   1 C  pz        
+    47     -0.521212  10 C  py                8      0.448565   1 C  py        
+    44     -0.209470  10 C  pz                5      0.200345   1 C  pz        
+
+ Vector   25  Occ=0.000000D+00  E= 2.353494D-01
+              MO Center=  2.6D-01, -1.2D-01,  1.1D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.076276  12 H  s                24      1.028941   5 H  s         
+    46      0.880384  10 C  px               37      0.764994   8 H  s         
+    35     -0.716701   7 H  s                 8      0.600145   1 C  py        
+    22     -0.537558   4 H  s                 7     -0.520001   1 C  px        
+    50      0.508396  11 H  s                32     -0.482625   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.490204D-01
+              MO Center= -2.4D-01,  7.7D-03, -1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.844725   2 C  s                 6     -1.118717   1 C  s         
+    45     -1.059812  10 C  s                47      0.926947  10 C  py        
+     7     -0.918702   1 C  px               30     -0.689515   6 C  s         
+    16     -0.599768   2 C  px                8     -0.593773   1 C  py        
+    48     -0.515222  10 C  pz               18     -0.311282   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.448125D-01
+              MO Center=  2.6D-01, -2.0D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.804599   2 C  py                7      1.300815   1 C  px        
+    16      1.266625   2 C  px               32     -1.146997   6 C  py        
+     6      1.121267   1 C  s                37      1.114926   8 H  s         
+    45     -1.115425  10 C  s                47      1.112638  10 C  py        
+    35     -1.093936   7 H  s                18     -0.798885   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.360561D-01
+              MO Center=  1.0D+00, -5.9D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.857502   6 C  s                16     -2.558976   2 C  px        
+    31     -2.386369   6 C  px               15     -2.330125   2 C  s         
+    18     -1.231009   2 C  pz               17      1.202320   2 C  py        
+    32      1.156395   6 C  py               33     -1.137138   6 C  pz        
+     8     -0.843800   1 C  py               46      0.812534  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.488867D-01
+              MO Center= -3.7D-01,  8.6D-02, -1.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.623447  10 C  px                8      0.575608   1 C  py        
+    42      0.469866  10 C  px                4     -0.449935   1 C  py        
+     9     -0.365695   1 C  pz               23      0.366442   5 H  s         
+    51      0.358047  12 H  s                27     -0.299788   6 C  px        
+     5      0.270415   1 C  pz               47     -0.265656  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.920064D-01
+              MO Center= -1.0D-01, -2.3D-01,  5.3D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.941741   1 C  px               32     -0.608274   6 C  py        
+     3     -0.602398   1 C  px               47      0.583880  10 C  py        
+    31     -0.418008   6 C  px               46     -0.416091  10 C  px        
+    48     -0.413912  10 C  pz               43     -0.386805  10 C  py        
+    16      0.370768   2 C  px               17      0.337451   2 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.017690D-01
+              MO Center=  3.4D-01, -2.5D-01,  1.4D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.566989   6 C  pz                9      0.534279   1 C  pz        
+    33      0.486231   6 C  pz               47      0.463133  10 C  py        
+    14     -0.455170   2 C  pz               48      0.401602  10 C  pz        
+    13     -0.289577   2 C  py                5     -0.267680   1 C  pz        
+    32      0.263778   6 C  py               28     -0.257429   6 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.103038D-01
+              MO Center= -6.1D-03,  1.4D-01, -8.9D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.844616   2 C  px               47     -0.839384  10 C  py        
+    15     -0.715747   2 C  s                 7      0.677993   1 C  px        
+     8      0.597400   1 C  py               48      0.588812  10 C  pz        
+    43      0.548670  10 C  py                3     -0.507455   1 C  px        
+    30     -0.501109   6 C  s                18      0.468515   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.679082D-01
+              MO Center= -3.7D-01,  8.1D-02, -1.4D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.882637   1 C  pz               48     -0.882038  10 C  pz        
+     8      0.536539   1 C  py               44      0.521552  10 C  pz        
+     5     -0.515089   1 C  pz               47     -0.510176  10 C  py        
+    19      0.330493   3 H  s                38     -0.329458   9 H  s         
+     4     -0.318412   1 C  py               21     -0.316223   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.127703D-01
+              MO Center=  7.2D-01, -4.1D-01,  3.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.830445   6 C  pz               29     -0.722870   6 C  pz        
+    32      0.495973   6 C  py               18     -0.449133   2 C  pz        
+    28     -0.433849   6 C  py               14      0.402914   2 C  pz        
+    17     -0.328830   2 C  py               13      0.254523   2 C  py        
+    38     -0.250062   9 H  s                19     -0.244031   3 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.417398D-01
+              MO Center=  2.5D-02, -1.3D-01,  4.2D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.039757   2 C  py               47      0.805510  10 C  py        
+     7      0.678155   1 C  px               16      0.641766   2 C  px        
+    13     -0.636785   2 C  py                8      0.491174   1 C  py        
+    48     -0.473232  10 C  pz               18     -0.457125   2 C  pz        
+    23      0.391593   5 H  s                51     -0.374090  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.493661D-01
+              MO Center=  1.2D+00, -6.7D-01,  6.1D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.675550   8 H  s                31      0.661011   6 C  px        
+    34     -0.582812   7 H  s                30      0.511548   6 C  s         
+     7      0.497544   1 C  px               12     -0.477901   2 C  px        
+    27     -0.471728   6 C  px               46      0.335374  10 C  px        
+    33      0.312666   6 C  pz               32     -0.267174   6 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 9.001881D-01
+              MO Center= -9.9D-02, -2.0D-03, -3.1D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.725898   2 C  px               30     -1.431392   6 C  s         
+    18      1.150628   2 C  pz               46     -1.086798  10 C  px        
+     9     -0.832669   1 C  pz                6      0.799434   1 C  s         
+    45      0.777882  10 C  s                 8      0.720460   1 C  py        
+    17     -0.656610   2 C  py               24      0.592499   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.305647D-01
+              MO Center= -1.3D-01, -2.2D-02, -8.6D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.162285  10 C  pz                9      1.082844   1 C  pz        
+    18     -1.041354   2 C  pz                8      0.909825   1 C  py        
+    17     -0.873945   2 C  py               47      0.742030  10 C  py        
+    16      0.652336   2 C  px               50     -0.619887  11 H  s         
+    22     -0.613671   4 H  s                46     -0.537037  10 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 9.724197D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.960595   2 C  px               30     -0.771688   6 C  s         
+    18      0.509270   2 C  pz               38      0.496628   9 H  s         
+    46     -0.496857  10 C  px               19      0.492488   3 H  s         
+    21      0.486996   4 H  s                49      0.487901  11 H  s         
+    17     -0.465826   2 C  py                8      0.460243   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.938441D-01
+              MO Center=  1.1D-01, -1.3D-01,  3.2D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.323104  10 C  px               17     -1.051843   2 C  py        
+     8      0.926594   1 C  py               52     -0.776672  12 H  s         
+    24      0.772249   5 H  s                16     -0.758005   2 C  px        
+     9     -0.721947   1 C  pz                6     -0.708785   1 C  s         
+    35      0.701326   7 H  s                37     -0.699061   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043450D+00
+              MO Center= -7.2D-01,  2.3D-01, -3.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.697018   3 H  s                18      0.683877   2 C  pz        
+    39      0.640216   9 H  s                50     -0.635639  11 H  s         
+    22     -0.602487   4 H  s                19     -0.581633   3 H  s         
+    38     -0.567557   9 H  s                21      0.552040   4 H  s         
+    49      0.549832  11 H  s                14     -0.384475   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053045D+00
+              MO Center=  9.2D-01, -5.4D-01,  4.9D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.456604   6 C  py               35      1.313450   7 H  s         
+    37     -1.291217   8 H  s                31      0.950683   6 C  px        
+    46     -0.763536  10 C  px               28     -0.725309   6 C  py        
+    33     -0.619199   6 C  pz                8     -0.562672   1 C  py        
+    24     -0.508263   5 H  s                22      0.502079   4 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077430D+00
+              MO Center= -9.7D-01,  3.6D-01, -5.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -0.997965   9 H  s                20      0.991919   3 H  s         
+    50      0.930176  11 H  s                22     -0.917128   4 H  s         
+    38      0.618511   9 H  s                19     -0.603955   3 H  s         
+     9      0.588601   1 C  pz               48     -0.570728  10 C  pz        
+    49     -0.558403  11 H  s                21      0.549677   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.086598D+00
+              MO Center= -1.1D-01, -1.2D-01,  4.7D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.796950   5 H  s                51     -0.742170  12 H  s         
+    24     -0.613083   5 H  s                32     -0.581337   6 C  py        
+    52      0.547112  12 H  s                17     -0.503896   2 C  py        
+    46      0.442321  10 C  px               31     -0.432819   6 C  px        
+    16     -0.400169   2 C  px                7     -0.387597   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110313D+00
+              MO Center=  3.4D-01, -1.8D-01,  1.3D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.942220  12 H  s                24      0.935493   5 H  s         
+    51     -0.781867  12 H  s                23     -0.738592   5 H  s         
+    31      0.667561   6 C  px               37     -0.648008   8 H  s         
+    35     -0.606020   7 H  s                27     -0.413165   6 C  px        
+    30      0.393657   6 C  s                 6     -0.344321   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.145314D+00
+              MO Center= -6.7D-01,  3.0D-01, -3.7D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.849671  12 H  s                 8      0.802793   1 C  py        
+    24      0.777414   5 H  s                47      0.756825  10 C  py        
+    46      0.634541  10 C  px               45      0.571282  10 C  s         
+     6     -0.543840   1 C  s                21     -0.493252   4 H  s         
+    49      0.491304  11 H  s                19     -0.488134   3 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167268D+00
+              MO Center=  2.5D-01, -2.1D-01,  1.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.738503   2 C  px               30     -1.656723   6 C  s         
+    31      1.394875   6 C  px               17     -1.336700   2 C  py        
+    18      1.336625   2 C  pz               35     -0.725699   7 H  s         
+    37     -0.724075   8 H  s                15      0.717066   2 C  s         
+     6      0.681596   1 C  s                45      0.684043  10 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.423554D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.288023   6 C  s                26     -1.248485   6 C  s         
+    11     -0.931145   2 C  s                15      0.904625   2 C  s         
+    16     -0.796866   2 C  px               37     -0.613750   8 H  s         
+    35     -0.600537   7 H  s                 2     -0.540605   1 C  s         
+    41     -0.543043  10 C  s                45      0.523009  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.513491D+00
+              MO Center=  6.4D-01, -4.1D-01,  3.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.093629   2 C  py               16      2.184350   2 C  px        
+    32     -2.193596   6 C  py               31     -1.450079   6 C  px        
+    45     -1.411122  10 C  s                 6      1.349311   1 C  s         
+    18     -1.355305   2 C  pz               33      0.977399   6 C  pz        
+     7      0.863911   1 C  px               35     -0.756341   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742350D+00
+              MO Center=  4.5D-01, -2.7D-01,  1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.730663   6 C  s                 6     -1.941373   1 C  s         
+    45     -1.866787  10 C  s                15     -1.793841   2 C  s         
+    16     -1.704159   2 C  px               26     -1.312162   6 C  s         
+    41      0.954200  10 C  s                 2      0.931420   1 C  s         
+    31     -0.928722   6 C  px               18     -0.752837   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.912042D+00
+              MO Center=  4.2D-02, -8.7D-02,  1.8D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.938481   2 C  s                45     -2.725091  10 C  s         
+     6     -2.644818   1 C  s                30     -2.181680   6 C  s         
+    11     -1.623134   2 C  s                41      0.969029  10 C  s         
+     2      0.943604   1 C  s                 7     -0.605117   1 C  px        
+    31      0.574711   6 C  px               52      0.500042  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034536D+00
+              MO Center= -5.2D-01,  1.5D-01, -2.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.089345   1 C  s                45     -4.007996  10 C  s         
+    17      2.223021   2 C  py               16      1.602439   2 C  px        
+     2     -1.504891   1 C  s                41      1.477617  10 C  s         
+    18     -0.973291   2 C  pz               32     -0.870773   6 C  py        
+     7      0.759096   1 C  px               47      0.717417  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16510238 y =  -0.23908871 z =   0.08349319
+
+ moments of inertia (a.u.)
+ ------------------
+         216.018079359155         -22.646404751273         -23.736217234009
+         -22.646404751273         251.127835508087          78.979907391634
+         -23.736217234009          78.979907391634         341.511451499582
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.159704     -2.138627     -2.138627      4.117550
+     1   0 1 0      0.068298      3.581422      3.581422     -7.094546
+     1   0 0 1     -0.096788     -1.048226     -1.048226      1.999664
+
+     2   2 0 0    -19.106254    -70.955820    -70.955820    122.805386
+     2   1 1 0      0.284425     -6.958635     -6.958635     14.201696
+     2   1 0 1      0.184697     -7.189158     -7.189158     14.563013
+     2   0 2 0    -19.402598    -61.062068    -61.062068    102.721537
+     2   0 1 1     -0.799574     24.756563     24.756563    -50.312701
+     2   0 0 2    -20.395891    -32.032627    -32.032627     43.669364
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.244753  -1.567229   0.357958   -0.000001   0.000215   0.000162
+   2 C       0.324391  -0.313428   0.188308   -0.000401   0.000062   0.000494
+   3 H      -2.943000  -2.000568  -1.547564    0.000605   0.000498   0.000101
+   4 H      -3.625106  -0.293147   1.240019   -0.000288   0.000077  -0.000381
+   5 H      -2.167282  -3.321536   1.447428   -0.000064   0.000129  -0.000184
+   6 C       2.412730  -1.314661   1.186927   -0.000249  -0.000002   0.000374
+   7 H       2.399533  -3.100131   2.198968    0.000970  -0.000536  -0.000160
+   8 H       4.231445  -0.384299   0.996447   -0.000288   0.000084  -0.000548
+   9 H      -0.211230   1.805155  -3.250299    0.000210  -0.000362   0.000189
+  10 C       0.365394   2.144785  -1.285434   -0.000208  -0.000240   0.000237
+  11 H      -0.965552   3.516822  -0.479294    0.000203   0.000285  -0.000416
+  12 H       2.252172   2.986355  -1.292596   -0.000488  -0.000211   0.000133
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ neb: finished bead                     8
+ neb: final energy  -156.37313465768059     
+ neb: running bead                     9
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:    130.2
+   Time prior to 1st pass:    130.2
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3732142223 -2.76D+02  1.04D-05  2.47D-07   130.2
+ d= 0,ls=0.0,diis     2   -156.3732142641 -4.18D-08  5.88D-06  5.15D-08   130.3
+
+
+         Total DFT energy =     -156.373214264118
+      One electron energy =     -444.558882210872
+           Coulomb energy =      193.544473255073
+    Exchange-Corr. energy =      -24.589029900316
+ Nuclear repulsion energy =      119.230224591996
+
+ Numeric. integr. density =       31.999995472936
+
+     Total iterative time =      0.1s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.013011D+01
+              MO Center=  1.7D-01, -1.7D-01,  9.2D-02, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985519   2 C  s                11      0.109941   2 C  s         
+    15     -0.094812   2 C  s                30      0.033060   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011311D+01
+              MO Center= -7.0D-01, -1.4D-01, -1.2D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.793136   1 C  s                40     -0.586783  10 C  s         
+     2      0.091830   1 C  s                 6     -0.080626   1 C  s         
+    41     -0.068743  10 C  s                45      0.062434  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011258D+01
+              MO Center= -2.9D-01,  4.4D-01, -3.7D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.792425  10 C  s                 1      0.585830   1 C  s         
+    41      0.089070  10 C  s                45     -0.071072  10 C  s         
+     2      0.065048   1 C  s                 6     -0.049879   1 C  s         
+    10      0.027756   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010167D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985095   6 C  s                26      0.106430   6 C  s         
+    30     -0.080914   6 C  s                15      0.025157   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.028144D-01
+              MO Center=  1.2D-01, -1.4D-01,  5.5D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.333082   2 C  s                 6      0.239856   1 C  s         
+    45      0.239279  10 C  s                30      0.198921   6 C  s         
+    11      0.171756   2 C  s                10     -0.162035   2 C  s         
+    26      0.113599   6 C  s                25     -0.102904   6 C  s         
+     1     -0.099610   1 C  s                40     -0.099725  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.902187D-01
+              MO Center= -4.6D-01,  9.9D-02, -2.1D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.469139   1 C  s                45     -0.454482  10 C  s         
+     1     -0.153779   1 C  s                40      0.148921  10 C  s         
+     2      0.145400   1 C  s                41     -0.140690  10 C  s         
+    13     -0.107994   2 C  py               23      0.094352   5 H  s         
+    51     -0.092300  12 H  s                19      0.086339   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.785454D-01
+              MO Center=  4.1D-01, -2.4D-01,  1.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.416778   6 C  s                45     -0.304055  10 C  s         
+     6     -0.280011   1 C  s                26      0.172827   6 C  s         
+    25     -0.163917   6 C  s                12      0.159907   2 C  px        
+    40      0.099384  10 C  s                34      0.095123   7 H  s         
+    41     -0.095547  10 C  s                36      0.094687   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.207233D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.463917   2 C  s                30     -0.283076   6 C  s         
+     6     -0.186770   1 C  s                45     -0.185428  10 C  s         
+    27     -0.176872   6 C  px               43     -0.140338  10 C  py        
+     3      0.139630   1 C  px               11      0.138871   2 C  s         
+    10     -0.134553   2 C  s                34     -0.126922   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.516552D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.214724   6 C  py                3     -0.173910   1 C  px        
+    13      0.160381   2 C  py               34     -0.145649   7 H  s         
+    27      0.142655   6 C  px               36      0.141722   8 H  s         
+    32      0.138710   6 C  py               42      0.118164  10 C  px        
+    12      0.117566   2 C  px               35     -0.117627   7 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.435305D-01
+              MO Center=  1.7D-01, -1.8D-01,  9.5D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.196550   1 C  py               12     -0.190720   2 C  px        
+    42     -0.190451  10 C  px               27      0.183939   6 C  px        
+    23     -0.152296   5 H  s                51     -0.148990  12 H  s         
+     8      0.140689   1 C  py               46     -0.139990  10 C  px        
+    16     -0.126124   2 C  px               30      0.124766   6 C  s         
+
+ Vector   11  Occ=2.000000D+00  E=-4.297820D-01
+              MO Center= -5.7D-01,  1.9D-01, -2.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.212513   1 C  pz               44      0.212214  10 C  pz        
+     9      0.156545   1 C  pz               48      0.156686  10 C  pz        
+    38     -0.138585   9 H  s                19     -0.137893   3 H  s         
+    21      0.136388   4 H  s                14      0.134973   2 C  pz        
+    49      0.135580  11 H  s                 4      0.127535   1 C  py        
+
+ Vector   12  Occ=2.000000D+00  E=-3.842201D-01
+              MO Center= -7.3D-01,  2.6D-01, -3.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.238139   1 C  pz               44     -0.236117  10 C  pz        
+     9      0.190600   1 C  pz               48     -0.188817  10 C  pz        
+    38      0.164500   9 H  s                19     -0.162575   3 H  s         
+    21      0.160451   4 H  s                49     -0.158580  11 H  s         
+    39      0.149620   9 H  s                20     -0.147660   3 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.691875D-01
+              MO Center=  5.2D-02, -1.0D-01,  3.0D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.244734  10 C  px                4      0.195634   1 C  py        
+    46      0.192636  10 C  px               23     -0.173815   5 H  s         
+    51      0.174495  12 H  s                24     -0.164409   5 H  s         
+    52      0.164820  12 H  s                 8      0.154303   1 C  py        
+    28     -0.154298   6 C  py                5     -0.131240   1 C  pz        
+
+ Vector   14  Occ=2.000000D+00  E=-3.648773D-01
+              MO Center= -8.3D-02, -3.4D-02, -4.3D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.227972   2 C  px                3     -0.203945   1 C  px        
+    27     -0.204804   6 C  px               42     -0.179427  10 C  px        
+     7     -0.157729   1 C  px               46     -0.153698  10 C  px        
+    16      0.143414   2 C  px               31     -0.112698   6 C  px        
+    50      0.112672  11 H  s                14      0.111562   2 C  pz        
+
+ Vector   15  Occ=2.000000D+00  E=-3.343711D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.227312   2 C  py               43     -0.220516  10 C  py        
+     3     -0.204764   1 C  px               47     -0.172376  10 C  py        
+    12      0.157914   2 C  px                7     -0.156892   1 C  px        
+    17      0.156837   2 C  py               35      0.153452   7 H  s         
+    37     -0.153593   8 H  s                 4     -0.149929   1 C  py        
+
+ Vector   16  Occ=2.000000D+00  E=-2.416880D-01
+              MO Center=  5.9D-01, -3.7D-01,  2.9D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.323384   6 C  pz               29      0.298420   6 C  pz        
+    18      0.265631   2 C  pz               14      0.262685   2 C  pz        
+    32      0.187788   6 C  py               28      0.173643   6 C  py        
+    13      0.155860   2 C  py               17      0.155929   2 C  py        
+    20      0.125747   3 H  s                39      0.126195   9 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.563358D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.6D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.546352   6 C  pz               18      0.523274   2 C  pz        
+    14      0.318611   2 C  pz               32     -0.318268   6 C  py        
+    17      0.311240   2 C  py               29     -0.292795   6 C  pz        
+    39      0.268622   9 H  s                20      0.266342   3 H  s         
+    22     -0.255457   4 H  s                50     -0.251211  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.199567D-01
+              MO Center= -1.9D-01,  1.7D-02, -1.0D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.240960   1 C  s                45      1.234077  10 C  s         
+    52     -0.695761  12 H  s                24     -0.688128   5 H  s         
+    30      0.661104   6 C  s                22     -0.628178   4 H  s         
+    20     -0.624423   3 H  s                50     -0.624802  11 H  s         
+    39     -0.618752   9 H  s                37     -0.531979   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.580282D-01
+              MO Center= -2.1D-01,  1.1D-01, -1.5D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.806804  12 H  s                46     -0.798162  10 C  px        
+    24      0.761824   5 H  s                50     -0.672123  11 H  s         
+    39     -0.666224   9 H  s                22     -0.657255   4 H  s         
+    20     -0.630425   3 H  s                 8      0.523444   1 C  py        
+    37      0.499605   8 H  s                 7     -0.445100   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.660731D-01
+              MO Center=  5.7D-01, -4.5D-01,  3.4D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.987037   7 H  s                37     -0.925945   8 H  s         
+    32      0.651557   6 C  py               24      0.549228   5 H  s         
+     6      0.546033   1 C  s                45     -0.545487  10 C  s         
+     8      0.514228   1 C  py               52     -0.468047  12 H  s         
+    31      0.418275   6 C  px               46      0.407438  10 C  px        
+
+ Vector   21  Occ=0.000000D+00  E= 1.831575D-01
+              MO Center= -5.8D-01,  1.5D-01, -2.9D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.655484   1 C  s                45     -1.619837  10 C  s         
+    24     -0.839660   5 H  s                52      0.794404  12 H  s         
+    39      0.768649   9 H  s                20     -0.760636   3 H  s         
+    22     -0.749445   4 H  s                50      0.740242  11 H  s         
+     7     -0.310038   1 C  px               47     -0.307403  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.941768D-01
+              MO Center=  1.0D+00, -6.0D-01,  4.2D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.785164   6 C  s                35     -1.065917   7 H  s         
+    37     -1.046885   8 H  s                45     -0.833211  10 C  s         
+     6     -0.746602   1 C  s                52      0.700879  12 H  s         
+    24      0.689439   5 H  s                39      0.375378   9 H  s         
+    16     -0.334492   2 C  px               18     -0.306384   2 C  pz        
+
+ Vector   23  Occ=0.000000D+00  E= 1.977199D-01
+              MO Center= -7.5D-01,  2.4D-01, -2.8D-01, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22     -0.940181   4 H  s                20      0.919595   3 H  s         
+    50     -0.911283  11 H  s                 9      0.856883   1 C  pz        
+    39      0.852996   9 H  s                48      0.790748  10 C  pz        
+    30     -0.480799   6 C  s                47      0.472466  10 C  py        
+     8      0.446862   1 C  py               18     -0.419344   2 C  pz        
+
+ Vector   24  Occ=0.000000D+00  E= 2.038845D-01
+              MO Center= -9.0D-01,  3.9D-01, -4.9D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.014770  11 H  s                39     -1.006125   9 H  s         
+    20      0.979893   3 H  s                22     -0.967585   4 H  s         
+    48     -0.804534  10 C  pz                9      0.784523   1 C  pz        
+    47     -0.500153  10 C  py                8      0.462081   1 C  py        
+    44     -0.207850  10 C  pz                5      0.204210   1 C  pz        
+
+ Vector   25  Occ=0.000000D+00  E= 2.354194D-01
+              MO Center=  2.5D-01, -1.6D-01,  1.1D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.065537  12 H  s                24      1.039830   5 H  s         
+    46      0.878541  10 C  px               37      0.758267   8 H  s         
+    35     -0.731567   7 H  s                 8      0.588674   1 C  py        
+     7     -0.537323   1 C  px               22     -0.516246   4 H  s         
+    50      0.497615  11 H  s                32     -0.486682   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.488205D-01
+              MO Center= -2.4D-01,  1.5D-02, -1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.842526   2 C  s                 6     -1.101576   1 C  s         
+    45     -1.069054  10 C  s                47      0.933409  10 C  py        
+     7     -0.904583   1 C  px               30     -0.694182   6 C  s         
+     8     -0.603341   1 C  py               16     -0.593643   2 C  px        
+    48     -0.517931  10 C  pz               18     -0.301577   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.448170D-01
+              MO Center=  2.6D-01, -2.0D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.808118   2 C  py                7      1.302339   1 C  px        
+    16      1.266572   2 C  px               32     -1.144046   6 C  py        
+     6      1.122449   1 C  s                45     -1.118939  10 C  s         
+    37      1.110501   8 H  s                47      1.111553  10 C  py        
+    35     -1.099246   7 H  s                18     -0.800459   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.363272D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.853641   6 C  s                16     -2.543451   2 C  px        
+    31     -2.379285   6 C  px               15     -2.334064   2 C  s         
+    18     -1.246855   2 C  pz               17      1.203444   2 C  py        
+    33     -1.161751   6 C  pz               32      1.143954   6 C  py        
+     8     -0.838101   1 C  py               46      0.811837  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.486522D-01
+              MO Center= -3.8D-01,  9.0D-02, -1.9D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.629592  10 C  px                8      0.580161   1 C  py        
+    42      0.471944  10 C  px                4     -0.453598   1 C  py        
+    23      0.364081   5 H  s                 9     -0.361526   1 C  pz        
+    51      0.359660  12 H  s                27     -0.293232   6 C  px        
+     5      0.269467   1 C  pz               15     -0.264936   2 C  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.923400D-01
+              MO Center= -5.6D-02, -1.6D-01,  2.7D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.913509   1 C  px               47      0.622407  10 C  py        
+    32     -0.607358   6 C  py                3     -0.579411   1 C  px        
+    48     -0.437639  10 C  pz               31     -0.422972   6 C  px        
+    43     -0.411947  10 C  py               46     -0.399220  10 C  px        
+    17      0.363445   2 C  py               16      0.326588   2 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.018985D-01
+              MO Center=  3.5D-01, -2.6D-01,  1.6D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.550582   6 C  pz                9      0.518030   1 C  pz        
+    33      0.483816   6 C  pz               14     -0.468556   2 C  pz        
+    48      0.459977  10 C  pz               47      0.371564  10 C  py        
+    28     -0.292052   6 C  py               13     -0.288888   2 C  py        
+    32      0.285105   6 C  py                5     -0.267208   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.101640D-01
+              MO Center= -6.4D-02,  6.9D-02, -8.5D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.878210   2 C  px               47     -0.854597  10 C  py        
+     7      0.737571   1 C  px               15     -0.722322   2 C  s         
+     8      0.583475   1 C  py               43      0.553598  10 C  py        
+     3     -0.545918   1 C  px               48      0.531003  10 C  pz        
+    30     -0.514954   6 C  s                18      0.463616   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.680502D-01
+              MO Center= -3.6D-01,  8.0D-02, -1.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.883985   1 C  pz               48     -0.882878  10 C  pz        
+     8      0.530165   1 C  py               44      0.518516  10 C  pz        
+     5     -0.515839   1 C  pz               47     -0.516860  10 C  py        
+    19      0.325429   3 H  s                38     -0.325499   9 H  s         
+    21     -0.319407   4 H  s                 4     -0.311745   1 C  py        
+
+ Vector   34  Occ=0.000000D+00  E= 8.129129D-01
+              MO Center=  7.2D-01, -4.2D-01,  3.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.833160   6 C  pz               29     -0.724611   6 C  pz        
+    32      0.496385   6 C  py               18     -0.476445   2 C  pz        
+    28     -0.432613   6 C  py               14      0.412100   2 C  pz        
+    17     -0.312427   2 C  py               13      0.251758   2 C  py        
+    38     -0.246799   9 H  s                19     -0.243241   3 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.421910D-01
+              MO Center= -2.2D-02, -9.6D-02,  4.0D-03, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.043276   2 C  py               47      0.806986  10 C  py        
+     7      0.714011   1 C  px               16      0.681248   2 C  px        
+    13     -0.626547   2 C  py                8      0.501662   1 C  py        
+    18     -0.460373   2 C  pz               48     -0.462586  10 C  pz        
+    23      0.396509   5 H  s                51     -0.386511  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.489455D-01
+              MO Center=  1.3D+00, -7.0D-01,  6.4D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.670620   8 H  s                31      0.665202   6 C  px        
+    34     -0.614599   7 H  s                30      0.522416   6 C  s         
+    27     -0.473513   6 C  px               12     -0.442290   2 C  px        
+     7      0.433622   1 C  px               33      0.321292   6 C  pz        
+    46      0.321655  10 C  px               32     -0.289853   6 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 9.008758D-01
+              MO Center= -1.1D-01, -1.5D-02, -4.6D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.779021   2 C  px               30     -1.461298   6 C  s         
+    46     -1.141100  10 C  px               18      1.029975   2 C  pz        
+     6      0.803600   1 C  s                 8      0.790500   1 C  py        
+    45      0.790316  10 C  s                17     -0.762679   2 C  py        
+     9     -0.734910   1 C  pz               24      0.603094   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.301858D-01
+              MO Center= -1.3D-01, -2.3D-02, -7.7D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.210043  10 C  pz                9      1.171563   1 C  pz        
+    18     -1.151939   2 C  pz                8      0.825363   1 C  py        
+    17     -0.807114   2 C  py               47      0.745049  10 C  py        
+    50     -0.585633  11 H  s                22     -0.582428   4 H  s         
+    14      0.543270   2 C  pz               39      0.514868   9 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.721565D-01
+              MO Center= -5.7D-01,  1.9D-01, -3.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.963629   2 C  px               30     -0.770322   6 C  s         
+    46     -0.504594  10 C  px               18      0.496415   2 C  pz        
+    38      0.493893   9 H  s                19      0.491332   3 H  s         
+    21      0.488684   4 H  s                49      0.489365  11 H  s         
+    17     -0.464573   2 C  py                8      0.455681   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.939417D-01
+              MO Center=  1.1D-01, -1.3D-01,  3.9D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.325087  10 C  px               17     -1.054273   2 C  py        
+     8      0.933554   1 C  py               24      0.772804   5 H  s         
+    52     -0.774726  12 H  s                16     -0.746776   2 C  px        
+     9     -0.711341   1 C  pz                6     -0.706383   1 C  s         
+    35      0.698339   7 H  s                37     -0.697244   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043761D+00
+              MO Center= -7.3D-01,  2.5D-01, -3.8D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.677880   2 C  pz               20      0.677560   3 H  s         
+    50     -0.645150  11 H  s                39      0.638962   9 H  s         
+    22     -0.623192   4 H  s                19     -0.574954   3 H  s         
+    38     -0.565966   9 H  s                21      0.559581   4 H  s         
+    49      0.558126  11 H  s                14     -0.382702   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053073D+00
+              MO Center=  9.4D-01, -5.4D-01,  4.8D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.454622   6 C  py               35      1.315359   7 H  s         
+    37     -1.303933   8 H  s                31      0.978319   6 C  px        
+    46     -0.761971  10 C  px               28     -0.724053   6 C  py        
+    33     -0.625874   6 C  pz                8     -0.551335   1 C  py        
+    24     -0.502459   5 H  s                52      0.492925  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077164D+00
+              MO Center= -9.9D-01,  3.8D-01, -5.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.977338   3 H  s                39     -0.980084   9 H  s         
+    50      0.946658  11 H  s                22     -0.938926   4 H  s         
+    38      0.603060   9 H  s                19     -0.594408   3 H  s         
+     9      0.591204   1 C  pz               48     -0.579409  10 C  pz        
+    49     -0.572128  11 H  s                21      0.567949   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.086045D+00
+              MO Center= -9.3D-02, -8.5D-02,  3.6D-03, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.781066   5 H  s                51     -0.754452  12 H  s         
+    24     -0.593717   5 H  s                32     -0.574392   6 C  py        
+    52      0.561553  12 H  s                17     -0.514143   2 C  py        
+    46      0.441255  10 C  px               31     -0.414657   6 C  px        
+    16     -0.385477   2 C  px                7     -0.375456   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110150D+00
+              MO Center=  3.2D-01, -2.1D-01,  1.4D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.941221   5 H  s                52      0.941861  12 H  s         
+    51     -0.772629  12 H  s                23     -0.753001   5 H  s         
+    31      0.656296   6 C  px               37     -0.636169   8 H  s         
+    35     -0.612400   7 H  s                27     -0.408985   6 C  px        
+    30      0.399131   6 C  s                 6     -0.327924   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.144301D+00
+              MO Center= -6.7D-01,  2.7D-01, -3.6D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.838352  12 H  s                 8      0.804738   1 C  py        
+    24      0.797525   5 H  s                47      0.740602  10 C  py        
+    46      0.627862  10 C  px               45      0.558562  10 C  s         
+     6     -0.542812   1 C  s                19     -0.485612   3 H  s         
+    21     -0.486017   4 H  s                49      0.485972  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167284D+00
+              MO Center=  2.6D-01, -2.1D-01,  1.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.736165   2 C  px               30     -1.654437   6 C  s         
+    31      1.394398   6 C  px               18      1.352386   2 C  pz        
+    17     -1.321472   2 C  py               35     -0.729303   7 H  s         
+    37     -0.728726   8 H  s                15      0.718831   2 C  s         
+     6      0.675499   1 C  s                33      0.677917   6 C  pz        
+
+ Vector   48  Occ=0.000000D+00  E= 1.423276D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.283550   6 C  s                26     -1.248573   6 C  s         
+    11     -0.930685   2 C  s                15      0.904539   2 C  s         
+    16     -0.784795   2 C  px               37     -0.611525   8 H  s         
+    35     -0.604404   7 H  s                 2     -0.541330   1 C  s         
+    41     -0.542618  10 C  s                45      0.519451  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.514847D+00
+              MO Center=  6.5D-01, -4.1D-01,  3.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.100103   2 C  py               16      2.178065   2 C  px        
+    32     -2.180563   6 C  py               31     -1.479232   6 C  px        
+    45     -1.396020  10 C  s                 6      1.363517   1 C  s         
+    18     -1.364307   2 C  pz               33      0.968937   6 C  pz        
+     7      0.866639   1 C  px               35     -0.745200   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742874D+00
+              MO Center=  4.4D-01, -2.8D-01,  2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.740772   6 C  s                 6     -1.916207   1 C  s         
+    45     -1.876821  10 C  s                15     -1.809624   2 C  s         
+    16     -1.675138   2 C  px               26     -1.314209   6 C  s         
+    31     -0.952116   6 C  px               41      0.946562  10 C  s         
+     2      0.934042   1 C  s                18     -0.785466   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.912452D+00
+              MO Center=  3.7D-02, -9.3D-02,  1.5D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.932868   2 C  s                45     -2.710941  10 C  s         
+     6     -2.668556   1 C  s                30     -2.171794   6 C  s         
+    11     -1.621065   2 C  s                41      0.965986  10 C  s         
+     2      0.952764   1 C  s                 7     -0.608904   1 C  px        
+    31      0.574422   6 C  px               52      0.499368  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.033103D+00
+              MO Center= -5.1D-01,  1.5D-01, -2.5D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.074131   1 C  s                45     -4.030555  10 C  s         
+    17      2.239218   2 C  py               16      1.591596   2 C  px        
+     2     -1.497746   1 C  s                41      1.483150  10 C  s         
+    18     -0.985587   2 C  pz               32     -0.867154   6 C  py        
+     7      0.756602   1 C  px               47      0.722344  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16594454 y =  -0.23976883 z =   0.07984059
+
+ moments of inertia (a.u.)
+ ------------------
+         216.727603623354         -23.023162654197         -23.947901591984
+         -23.023162654197         251.031104797347          79.268102924061
+         -23.947901591984          79.268102924061         341.204058956174
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.160993     -2.147824     -2.147824      4.134656
+     1   0 1 0      0.072972      3.591349      3.591349     -7.109727
+     1   0 0 1     -0.088735     -1.005666     -1.005666      1.922596
+
+     2   2 0 0    -19.112680    -70.783661    -70.783661    122.454643
+     2   1 1 0      0.300487     -7.074644     -7.074644     14.449775
+     2   1 0 1      0.198954     -7.251716     -7.251716     14.702386
+     2   0 2 0    -19.415303    -61.145595    -61.145595    102.875886
+     2   0 1 1     -0.805213     24.840346     24.840346    -50.485905
+     2   0 0 2    -20.376552    -32.176163    -32.176163     43.975774
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.240770  -1.572550   0.354409    0.000063   0.000141   0.000076
+   2 C       0.327638  -0.316505   0.173185   -0.000247   0.000030   0.000233
+   3 H      -2.966000  -1.992272  -1.544136    0.000315   0.000276   0.000088
+   4 H      -3.608273  -0.306475   1.267661   -0.000123   0.000021  -0.000207
+   5 H      -2.149936  -3.335133   1.429983   -0.000054   0.000090  -0.000120
+   6 C       2.409265  -1.311858   1.191141   -0.000160   0.000002   0.000176
+   7 H       2.377692  -3.088778   2.216920    0.000554  -0.000248  -0.000069
+   8 H       4.231499  -0.384927   1.019766   -0.000179   0.000013  -0.000259
+   9 H      -0.249448   1.828577  -3.248736    0.000128  -0.000147   0.000084
+  10 C       0.366664   2.146546  -1.292326   -0.000113  -0.000186   0.000160
+  11 H      -0.938162   3.522796  -0.450419    0.000133   0.000129  -0.000230
+  12 H       2.260505   2.972690  -1.326892   -0.000316  -0.000120   0.000067
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ neb: finished bead                     9
+ neb: final energy  -156.37321426411791     
+ neb: sum0a,sum0b,sum0,sum0_old=   3.3744012760857664E-004   2.7355978003297261E-004   2.7355978003297261E-004   3.3744012760857664E-004                    1 T  0.10000000000000002     
+ neb: imax,Gmax=                  134   7.3144418293985261E-003
+ neb: switching to damped Verlet, time_step=  0.10000000000000002     
+
+ neb: Path Energy #                    4
+ neb: ----------------------------
+ neb:                     1  -156.36598747812050     
+ neb:                     2  -156.36932465731928     
+ neb:                     3  -156.37128055177072     
+ neb:                     4  -156.37230064995111     
+ neb:                     5  -156.37265809992368     
+ neb:                     6  -156.37285562361600     
+ neb:                     7  -156.37301388440139     
+ neb:                     8  -156.37313465768059     
+ neb:                     9  -156.37321426411791     
+ neb:                    10  -156.37324210601236     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.156E+03 *                                                                          
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                 *                                                                 
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                           *                                                       
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                    *         *                                    
+ neb:   :                                                       *         *                 
+ neb: -0.156E+03                                                                   *       *
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.550E+01                            0.100E+02
+ neb:                                            Path
+
+ XYZ FILE for bead_list:bead                                              
+ ------------------------------------------
+                   12
+energy=   -156.365987
+C          -1.196454   -0.819891    0.188496
+C           0.159415   -0.148215    0.143678
+H          -1.535961   -1.108139   -0.819209
+H          -1.952773   -0.140405    0.597525
+H          -1.154383   -1.718872    0.803747
+C           1.279547   -0.697498    0.596071
+H           1.263918   -1.621257    1.151172
+H           2.229169   -0.186928    0.476989
+H           0.032117    0.723645   -1.643164
+C           0.197882    1.130242   -0.637214
+H          -0.546717    1.853230   -0.264074
+H           1.179367    1.612240   -0.610464
+                   12
+energy=   -156.369325
+C          -1.196384   -0.820701    0.192429
+C           0.161032   -0.150357    0.145821
+H          -1.530513   -1.102378   -0.818896
+H          -1.954057   -0.140052    0.599551
+H          -1.159264   -1.723558    0.804009
+C           1.280180   -0.696436    0.610323
+H           1.271004   -1.633331    1.147889
+H           2.231613   -0.189915    0.480439
+H           0.012980    0.774680   -1.664929
+C           0.199503    1.127201   -0.643742
+H          -0.552280    1.846055   -0.286913
+H           1.179789    1.611147   -0.610604
+                   12
+energy=   -156.371281
+C          -1.195077   -0.820933    0.194890
+C           0.162758   -0.151579    0.141353
+H          -1.522432   -1.097189   -0.818909
+H          -1.954208   -0.139890    0.599934
+H          -1.164426   -1.726165    0.804726
+C           1.280653   -0.695434    0.617142
+H           1.280946   -1.642367    1.141271
+H           2.234489   -0.194304    0.482981
+H           0.001943    0.824785   -1.688244
+C           0.198478    1.128526   -0.653331
+H          -0.561334    1.842476   -0.309541
+H           1.176585    1.615725   -0.609517
+                   12
+energy=   -156.372301
+C          -1.194247   -0.821143    0.195663
+C           0.164477   -0.154141    0.134823
+H          -1.515050   -1.088409   -0.820987
+H          -1.952843   -0.139465    0.601688
+H          -1.171082   -1.729928    0.802062
+C           1.279164   -0.696973    0.625165
+H           1.288235   -1.651238    1.140597
+H           2.236297   -0.201493    0.495165
+H          -0.008012    0.877054   -1.708842
+C           0.197307    1.132206   -0.661625
+H          -0.565003    1.844093   -0.320820
+H           1.175120    1.618241   -0.608093
+                   12
+energy=   -156.372658
+C          -1.193839   -0.822087    0.194757
+C           0.165616   -0.157187    0.123895
+H          -1.521421   -1.078483   -0.821722
+H          -1.946475   -0.140357    0.612505
+H          -1.170155   -1.735829    0.794650
+C           1.278116   -0.696412    0.626602
+H           1.289780   -1.652127    1.142458
+H           2.237083   -0.202988    0.501570
+H          -0.036947    0.913263   -1.722584
+C           0.193710    1.134059   -0.671825
+H          -0.557958    1.848849   -0.313993
+H           1.176401    1.610664   -0.626755
+                   12
+energy=   -156.372856
+C          -1.192217   -0.824279    0.193030
+C           0.167454   -0.160467    0.115283
+H          -1.533138   -1.070724   -0.821351
+H          -1.937333   -0.144207    0.626852
+H          -1.163511   -1.743142    0.785027
+C           1.277853   -0.696165    0.626852
+H           1.285331   -1.649025    1.148561
+H           2.237783   -0.202669    0.509012
+H          -0.065188    0.930190   -1.723670
+C           0.192592    1.134267   -0.675594
+H          -0.542881    1.853576   -0.293544
+H           1.181341    1.599407   -0.647142
+                   12
+energy=   -156.373014
+C          -1.190169   -0.826517    0.191241
+C           0.169538   -0.163219    0.107542
+H          -1.545235   -1.064124   -0.820367
+H          -1.927861   -0.148931    0.641385
+H          -1.155584   -1.750160    0.775513
+C           1.277460   -0.695916    0.627374
+H           1.278343   -1.644859    1.156023
+H           2.238480   -0.202667    0.517691
+H          -0.089454    0.942779   -1.721914
+C           0.192795    1.134585   -0.677827
+H          -0.526641    1.857781   -0.272697
+H           1.186780    1.589276   -0.665965
+                   12
+energy=   -156.373135
+C          -1.187872   -0.829341    0.189423
+C           0.171660   -0.165859    0.099648
+H          -1.557368   -1.058655   -0.818935
+H          -1.918323   -0.155127    0.656190
+H          -1.146876   -1.757680    0.765945
+C           1.276761   -0.695689    0.628094
+H           1.269778   -1.640518    1.163643
+H           2.239183   -0.203362    0.527297
+H          -0.111778    0.955247   -1.719984
+C           0.193358    1.134971   -0.680222
+H          -0.510948    1.861021   -0.253631
+H           1.191797    1.580310   -0.684012
+                   12
+energy=   -156.373214
+C          -1.185764   -0.832157    0.187545
+C           0.173379   -0.167487    0.091645
+H          -1.569539   -1.054265   -0.817121
+H          -1.909415   -0.162179    0.670817
+H          -1.137696   -1.764876    0.756714
+C           1.274928   -0.694205    0.630325
+H           1.258220   -1.634510    1.173143
+H           2.239212   -0.203694    0.539636
+H          -0.132002    0.967641   -1.719156
+C           0.194030    1.135903   -0.683869
+H          -0.496454    1.864182   -0.238351
+H           1.196207    1.573079   -0.702161
+                   12
+energy=   -156.373242
+C          -1.183899   -0.834919    0.185815
+C           0.175167   -0.168368    0.083646
+H          -1.582181   -1.050120   -0.815213
+H          -1.900812   -0.169417    0.685943
+H          -1.127794   -1.772186    0.747651
+C           1.272938   -0.692498    0.633088
+H           1.244520   -1.628545    1.182902
+H           2.239581   -0.204405    0.552860
+H          -0.150214    0.978976   -1.719460
+C           0.195195    1.137546   -0.688628
+H          -0.483048    1.867591   -0.226070
+H           1.200825    1.567373   -0.720233
+
+      
+     NEB Method
+     algorithm      =         3 (QN Fixed Point - Damped Verlet)
+     maxiter        =        10
+     nbeads         =        10
+     nhist          =        10
+     natoms         =        12
+     system type    =         0
+     stepsize       = 0.100E+00
+     trust          = 0.100E+00
+     kbeads         = 0.100E+01
+     Gmax tolerance = 0.450E-03
+     Grms tolerance = 0.300E-03
+     Xmax tolerance = 0.180E-03
+     Xrms tolerance = 0.120E-03
+     First Replica  = frozen
+     Last Replica   = frozen
+      
+
+     Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
+     ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
+@neb    4    -156.371770    -156.372658    -156.373242    -156.365987  0.00731  0.00087  0.00091  0.00557    130.8
+                                                                    
+
+ it,converged=                    4 F
+ neb: iteration #                    5
+ neb: using damped Verlet algorithm
+ neb: running bead                     2
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:    131.2
+   Time prior to 1st pass:    131.2
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3693246567 -2.76D+02  5.52D-06  3.58D-08   131.3
+ d= 0,ls=0.0,diis     2   -156.3693246512  5.45D-09  3.62D-06  7.76D-08   131.3
+
+
+         Total DFT energy =     -156.369324651204
+      One electron energy =     -445.816127458282
+           Coulomb energy =      194.184085747366
+    Exchange-Corr. energy =      -24.604274957244
+ Nuclear repulsion energy =      119.866992016956
+
+ Numeric. integr. density =       31.999990873562
+
+     Total iterative time =      0.1s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012692D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.5D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985371   2 C  s                11      0.110221   2 C  s         
+    15     -0.096244   2 C  s                30      0.033627   6 C  s         
+     1     -0.027042   1 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011370D+01
+              MO Center= -1.2D+00, -8.0D-01,  1.9D-01, r^2= 8.4D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.981922   1 C  s                 2      0.112313   1 C  s         
+     6     -0.095241   1 C  s                40     -0.090268  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011076D+01
+              MO Center=  1.9D-01,  1.1D+00, -6.4D-01, r^2= 8.4D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.981891  10 C  s                41      0.112008  10 C  s         
+    45     -0.093632  10 C  s                 1      0.088941   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009880D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.1D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985162   6 C  s                26      0.106598   6 C  s         
+    30     -0.081687   6 C  s                15      0.025683   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.068822D-01
+              MO Center=  1.3D-01, -1.1D-01,  5.1D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.332588   2 C  s                45      0.247350  10 C  s         
+     6      0.229294   1 C  s                30      0.195022   6 C  s         
+    11      0.171181   2 C  s                10     -0.162521   2 C  s         
+    26      0.112078   6 C  s                40     -0.103527  10 C  s         
+    41      0.102440  10 C  s                25     -0.101453   6 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.911642D-01
+              MO Center= -5.7D-01, -9.3D-02, -1.1D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.508941   1 C  s                45     -0.409003  10 C  s         
+     1     -0.166313   1 C  s                 2      0.157173   1 C  s         
+    40      0.133348  10 C  s                41     -0.125190  10 C  s         
+    23      0.101106   5 H  s                12     -0.100482   2 C  px        
+    13     -0.100578   2 C  py               19      0.093876   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.786549D-01
+              MO Center=  5.0D-01, -1.2D-01,  1.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.414861   6 C  s                45     -0.352717  10 C  s         
+     6     -0.213869   1 C  s                26      0.172728   6 C  s         
+    25     -0.164251   6 C  s                12      0.152119   2 C  px        
+    40      0.114931  10 C  s                41     -0.110004  10 C  s         
+    13     -0.097307   2 C  py               34      0.097733   7 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.181274D-01
+              MO Center=  4.4D-01, -2.7D-01,  2.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.470356   2 C  s                30     -0.279207   6 C  s         
+    45     -0.198740  10 C  s                 6     -0.186406   1 C  s         
+    27     -0.179351   6 C  px                3      0.146661   1 C  px        
+    43     -0.143184  10 C  py               11      0.137720   2 C  s         
+    10     -0.134250   2 C  s                36     -0.125780   8 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.517802D-01
+              MO Center=  4.5D-01, -3.0D-01,  2.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.225215   6 C  py                3     -0.165283   1 C  px        
+    34     -0.158622   7 H  s                32      0.141958   6 C  py        
+    13      0.137759   2 C  py               12      0.135193   2 C  px        
+    36      0.133990   8 H  s                35     -0.127140   7 H  s         
+    43     -0.122551  10 C  py               42      0.120917  10 C  px        
+
+ Vector   10  Occ=2.000000D+00  E=-4.442613D-01
+              MO Center=  2.0D-01, -1.6D-01,  1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      0.192617   6 C  px                4      0.186773   1 C  py        
+    42     -0.178998  10 C  px               12     -0.177094   2 C  px        
+    23     -0.150106   5 H  s                51     -0.149791  12 H  s         
+    30      0.138524   6 C  s                43     -0.137438  10 C  py        
+     8      0.132865   1 C  py               46     -0.131584  10 C  px        
+
+ Vector   11  Occ=2.000000D+00  E=-4.361679D-01
+              MO Center= -4.1D-01,  3.0D-01, -3.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.234418  10 C  pz               38     -0.169477   9 H  s         
+    48      0.168647  10 C  pz                5      0.159948   1 C  pz        
+    39     -0.150402   9 H  s                 4      0.144854   1 C  py        
+    21      0.129099   4 H  s                49      0.128457  11 H  s         
+    43      0.125855  10 C  py               22      0.117391   4 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.878736D-01
+              MO Center= -8.5D-01, -1.2D-02, -3.2D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.277894   1 C  pz                9      0.221981   1 C  pz        
+    19     -0.192680   3 H  s                44     -0.189541  10 C  pz        
+    20     -0.177966   3 H  s                21      0.151496   4 H  s         
+    48     -0.151703  10 C  pz               38      0.148439   9 H  s         
+    43     -0.148115  10 C  py               49     -0.140895  11 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.702530D-01
+              MO Center= -3.1D-01, -5.5D-01,  2.8D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.209706   1 C  py               23     -0.196402   5 H  s         
+    27     -0.194085   6 C  px               24     -0.183849   5 H  s         
+     8      0.170606   1 C  py                3     -0.166758   1 C  px        
+    42      0.145734  10 C  px                5     -0.143178   1 C  pz        
+    36     -0.143124   8 H  s                37     -0.142384   8 H  s         
+
+ Vector   14  Occ=2.000000D+00  E=-3.597009D-01
+              MO Center=  2.1D-01,  5.3D-01, -2.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.270599  10 C  px               12     -0.231921   2 C  px        
+    46      0.225645  10 C  px               51      0.182854  12 H  s         
+    52      0.181767  12 H  s                 3      0.178079   1 C  px        
+    27      0.158000   6 C  px               16     -0.143935   2 C  px        
+    50     -0.143932  11 H  s                 7      0.137015   1 C  px        
+
+ Vector   15  Occ=2.000000D+00  E=-3.333167D-01
+              MO Center=  3.0D-01, -2.0D-01,  1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.253893   2 C  py               43     -0.216896  10 C  py        
+    17      0.175970   2 C  py                3     -0.173265   1 C  px        
+    44      0.170832  10 C  pz               35      0.165595   7 H  s         
+    47     -0.166341  10 C  py                4     -0.158783   1 C  py        
+    28     -0.153791   6 C  py               34      0.149582   7 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.407758D-01
+              MO Center=  6.0D-01, -3.7D-01,  2.9D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.329082   6 C  pz               29      0.302949   6 C  pz        
+    18      0.282294   2 C  pz               14      0.273028   2 C  pz        
+    32      0.184782   6 C  py               28      0.174050   6 C  py        
+    13      0.136377   2 C  py               17      0.135664   2 C  py        
+    39      0.133060   9 H  s                20      0.127688   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.754985D-02
+              MO Center=  5.1D-01, -3.6D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.551198   6 C  pz               18      0.537030   2 C  pz        
+    20      0.340271   3 H  s                14      0.326826   2 C  pz        
+    32     -0.320340   6 C  py               17      0.297564   2 C  py        
+    29     -0.289891   6 C  pz               39      0.291089   9 H  s         
+    22     -0.212375   4 H  s                50     -0.200369  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.182043D-01
+              MO Center= -2.3D-01,  6.6D-02, -1.6D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.240599   1 C  s                45      1.220661  10 C  s         
+    22     -0.666752   4 H  s                39     -0.653564   9 H  s         
+    52     -0.645915  12 H  s                50     -0.641669  11 H  s         
+    24     -0.638014   5 H  s                30      0.639259   6 C  s         
+    20     -0.629574   3 H  s                37     -0.534648   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.554795D-01
+              MO Center= -3.4D-02,  2.0D-01, -1.2D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.862735  12 H  s                46     -0.798855  10 C  px        
+    24      0.779242   5 H  s                50     -0.678666  11 H  s         
+    39     -0.656066   9 H  s                22     -0.595608   4 H  s         
+    37      0.565765   8 H  s                 8      0.480665   1 C  py        
+    20     -0.475458   3 H  s                30     -0.443449   6 C  s         
+
+ Vector   20  Occ=0.000000D+00  E= 1.684676D-01
+              MO Center=  5.2D-01, -5.5D-01,  4.5D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.029011   7 H  s                37     -0.910861   8 H  s         
+    24      0.707013   5 H  s                32      0.680282   6 C  py        
+     8      0.611039   1 C  py               52     -0.470631  12 H  s         
+    22     -0.409382   4 H  s                50      0.398857  11 H  s         
+     6      0.387463   1 C  s                46      0.386098  10 C  px        
+
+ Vector   21  Occ=0.000000D+00  E= 1.833857D-01
+              MO Center= -7.2D-01,  8.9D-02, -3.0D-01, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.779203   1 C  s                45     -1.543825  10 C  s         
+    20     -0.847082   3 H  s                22     -0.842903   4 H  s         
+    39      0.791231   9 H  s                24     -0.757473   5 H  s         
+    50      0.709872  11 H  s                52      0.698839  12 H  s         
+     7     -0.304023   1 C  px               47     -0.233625  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.902578D-01
+              MO Center=  9.0D-02, -8.6D-02, -2.1D-01, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.111508   6 C  s                39      0.887125   9 H  s         
+    37     -0.729015   8 H  s                20      0.678627   3 H  s         
+    50     -0.669419  11 H  s                35     -0.663338   7 H  s         
+    22     -0.646640   4 H  s                45     -0.605976  10 C  s         
+    48      0.592056  10 C  pz                8      0.519888   1 C  py        
+
+ Vector   23  Occ=0.000000D+00  E= 1.997227D-01
+              MO Center=  2.1D-01, -2.1D-01,  2.9D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.438033   6 C  s                35     -0.882980   7 H  s         
+    45     -0.788727  10 C  s                37     -0.775321   8 H  s         
+    22      0.729142   4 H  s                 9     -0.680428   1 C  pz        
+    20     -0.653126   3 H  s                52      0.633212  12 H  s         
+    50      0.622501  11 H  s                 6     -0.529245   1 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.076052D-01
+              MO Center= -8.2D-01,  3.0D-01, -5.4D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.063286   3 H  s                39     -1.027661   9 H  s         
+    50      1.003657  11 H  s                22     -0.841679   4 H  s         
+     9      0.835331   1 C  pz               48     -0.805986  10 C  pz        
+    47     -0.526594  10 C  py                8      0.329138   1 C  py        
+    45     -0.269014  10 C  s                52      0.260077  12 H  s         
+
+ Vector   25  Occ=0.000000D+00  E= 2.354239D-01
+              MO Center=  2.1D-01, -1.9D-01,  2.3D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.066313   5 H  s                52     -1.011692  12 H  s         
+    35     -0.820382   7 H  s                46      0.819078  10 C  px        
+    37      0.689206   8 H  s                 8      0.679016   1 C  py        
+    22     -0.607803   4 H  s                45      0.579445  10 C  s         
+    50      0.569906  11 H  s                32     -0.479062   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.551921D-01
+              MO Center= -2.5D-01, -3.7D-02, -9.9D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.866038   2 C  s                 6     -1.108004   1 C  s         
+    45     -1.080375  10 C  s                 7     -0.998881   1 C  px        
+    47      0.976093  10 C  py               30     -0.734905   6 C  s         
+    16     -0.607391   2 C  px                8     -0.532796   1 C  py        
+    48     -0.373992  10 C  pz               46      0.368587  10 C  px        
+
+ Vector   27  Occ=0.000000D+00  E= 3.452409D-01
+              MO Center=  3.0D-01, -1.4D-01,  1.0D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.787197   2 C  py               16      1.351880   2 C  px        
+     7      1.274848   1 C  px               32     -1.213839   6 C  py        
+    45     -1.211954  10 C  s                37      1.152023   8 H  s         
+    47      1.138435  10 C  py                6      1.122455   1 C  s         
+    35     -1.096875   7 H  s                18     -0.769954   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.331807D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.922604   6 C  s                16     -2.590621   2 C  px        
+    31     -2.433905   6 C  px               15     -2.327190   2 C  s         
+    17      1.274742   2 C  py               32      1.168034   6 C  py        
+    18     -1.152575   2 C  pz               33     -0.984210   6 C  pz        
+     8     -0.852352   1 C  py               46      0.816301  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.503508D-01
+              MO Center= -4.0D-01,  9.6D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.587401  10 C  px                8      0.570689   1 C  py        
+    42      0.460508  10 C  px                4     -0.452702   1 C  py        
+     9     -0.370326   1 C  pz               23      0.365468   5 H  s         
+    51      0.355137  12 H  s                47     -0.348100  10 C  py        
+    15     -0.307317   2 C  s                27     -0.302065   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.898624D-01
+              MO Center= -3.7D-01, -5.7D-01,  1.7D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.072301   1 C  px                3     -0.704228   1 C  px        
+    16      0.637583   2 C  px               32     -0.560996   6 C  py        
+    46     -0.447301  10 C  px               31     -0.410481   6 C  px        
+     6      0.360146   1 C  s                48     -0.351177  10 C  pz        
+    27      0.321151   6 C  px               15     -0.300051   2 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.051023D-01
+              MO Center=  4.1D-01, -4.9D-02,  4.1D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.824964  10 C  py               29     -0.605076   6 C  pz        
+     9      0.570933   1 C  pz               33      0.553172   6 C  pz        
+    43     -0.448521  10 C  py               14     -0.386228   2 C  pz        
+    17      0.383705   2 C  py               16     -0.318848   2 C  px        
+    49     -0.283088  11 H  s                 5     -0.274306   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.176401D-01
+              MO Center=  1.8D-01,  2.2D-01, -3.8D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.705427   2 C  px               47     -0.699688  10 C  py        
+    48      0.652444  10 C  pz                8      0.609837   1 C  py        
+    15     -0.576073   2 C  s                43      0.504214  10 C  py        
+     7      0.491105   1 C  px               44     -0.481938  10 C  pz        
+    30     -0.434710   6 C  s                18      0.414579   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.675504D-01
+              MO Center= -3.0D-01,  1.5D-01, -9.6D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.925544  10 C  pz                9     -0.741613   1 C  pz        
+    47      0.608313  10 C  py               44     -0.583647  10 C  pz        
+     8     -0.579400   1 C  py                5      0.457771   1 C  pz        
+    19     -0.342469   3 H  s                38      0.341200   9 H  s         
+     4      0.318944   1 C  py               21      0.310376   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.156418D-01
+              MO Center=  5.9D-01, -2.4D-01,  3.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.689978   6 C  pz               29     -0.609514   6 C  pz        
+    17     -0.571872   2 C  py               32      0.538593   6 C  py        
+    16      0.523998   2 C  px               30     -0.500608   6 C  s         
+    28     -0.478405   6 C  py               48     -0.456757  10 C  pz        
+     9     -0.322896   1 C  pz               14      0.323616   2 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.427018D-01
+              MO Center=  3.9D-01, -7.0D-02,  1.5D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.818380   2 C  px               17      0.755471   2 C  py        
+    13     -0.644101   2 C  py               47      0.631870  10 C  py        
+    30     -0.549477   6 C  s                 8      0.515479   1 C  py        
+    34      0.474683   7 H  s                48     -0.453202  10 C  pz        
+     9     -0.396217   1 C  pz               51     -0.377267  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.522440D-01
+              MO Center=  9.1D-01, -4.7D-01,  4.7D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.647392   1 C  px               36     -0.644986   8 H  s         
+    12     -0.587927   2 C  px               31      0.491126   6 C  px        
+    17      0.471065   2 C  py               16      0.462760   2 C  px        
+    30      0.458970   6 C  s                34     -0.434980   7 H  s         
+    27     -0.410417   6 C  px               46      0.344528  10 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.819297D-01
+              MO Center= -9.8D-02, -3.2D-01,  2.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.544543   2 C  pz                9     -1.013917   1 C  pz        
+    16      1.009165   2 C  px               30     -0.951230   6 C  s         
+    45      0.741573  10 C  s                46     -0.705064  10 C  px        
+    14     -0.629684   2 C  pz                6      0.573143   1 C  s         
+    17     -0.539911   2 C  py                7     -0.487958   1 C  px        
+
+ Vector   38  Occ=0.000000D+00  E= 9.328806D-01
+              MO Center= -1.8D-01, -2.8D-02, -7.9D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.196424   1 C  py               16      1.178249   2 C  px        
+    17     -1.098961   2 C  py               48      0.996501  10 C  pz        
+    30     -0.881473   6 C  s                46     -0.825328  10 C  px        
+     9      0.725216   1 C  pz               47      0.715748  10 C  py        
+    22     -0.710089   4 H  s                50     -0.703952  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.760914D-01
+              MO Center= -6.5D-01,  1.9D-02, -3.0D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.913559   2 C  px               30     -0.810601   6 C  s         
+    18      0.689917   2 C  pz               20     -0.554163   3 H  s         
+     9     -0.543992   1 C  pz               19      0.534156   3 H  s         
+     8      0.520963   1 C  py               17     -0.497484   2 C  py        
+    38      0.483461   9 H  s                21      0.474945   4 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.934163D-01
+              MO Center=  1.9D-01,  8.7D-02, -7.6D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.428176  10 C  px               17     -1.018142   2 C  py        
+    16     -0.928671   2 C  px               52     -0.897147  12 H  s         
+     6     -0.782031   1 C  s                 9     -0.770805   1 C  pz        
+     8      0.763926   1 C  py               24      0.703598   5 H  s         
+    37     -0.696442   8 H  s                42     -0.684077  10 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.042140D+00
+              MO Center= -6.1D-01, -3.7D-02, -2.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.829356   3 H  s                18      0.697990   2 C  pz        
+    19     -0.636168   3 H  s                50     -0.531860  11 H  s         
+    39      0.526391   9 H  s                37     -0.520473   8 H  s         
+    21      0.516059   4 H  s                22     -0.484836   4 H  s         
+    49      0.486749  11 H  s                31      0.478497   6 C  px        
+
+ Vector   42  Occ=0.000000D+00  E= 1.056027D+00
+              MO Center=  6.5D-01, -4.6D-01,  4.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.386488   6 C  py               35      1.231236   7 H  s         
+    37     -1.229098   8 H  s                31      0.888523   6 C  px        
+    46     -0.790945  10 C  px               22      0.760754   4 H  s         
+    28     -0.684358   6 C  py                8     -0.596149   1 C  py        
+    52      0.551257  12 H  s                33     -0.545791   6 C  pz        
+
+ Vector   43  Occ=0.000000D+00  E= 1.084013D+00
+              MO Center= -4.9D-01,  3.6D-01, -7.7D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.130700   9 H  s                20     -0.909936   3 H  s         
+    50     -0.747994  11 H  s                38     -0.741718   9 H  s         
+    22      0.685265   4 H  s                19      0.544789   3 H  s         
+    48      0.490014  10 C  pz                9     -0.454442   1 C  pz        
+    49      0.436146  11 H  s                44     -0.423721  10 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.088111D+00
+              MO Center= -4.4D-01, -2.1D-01,  1.9D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.817444   5 H  s                24     -0.618234   5 H  s         
+    32     -0.594260   6 C  py               51     -0.576251  12 H  s         
+    46      0.508466  10 C  px               31     -0.493044   6 C  px        
+    49      0.480318  11 H  s                21     -0.471313   4 H  s         
+    22      0.456505   4 H  s                50     -0.426698  11 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.115793D+00
+              MO Center=  1.2D-01, -2.0D-01,  1.3D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.024955   5 H  s                51     -0.751697  12 H  s         
+    52      0.748447  12 H  s                23     -0.717711   5 H  s         
+    35     -0.618476   7 H  s                30      0.547757   6 C  s         
+    37     -0.524498   8 H  s                 6     -0.502137   1 C  s         
+    31      0.495542   6 C  px               16     -0.375615   2 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.147091D+00
+              MO Center= -1.3D-01,  4.9D-01, -3.8D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.027958  10 C  py               52     -0.961791  12 H  s         
+    17      0.700693   2 C  py                6     -0.612114   1 C  s         
+    16     -0.606098   2 C  px               24      0.597682   5 H  s         
+    46      0.594592  10 C  px               50     -0.596833  11 H  s         
+    31     -0.558675   6 C  px               38      0.529461   9 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.164116D+00
+              MO Center=  3.3D-04, -2.9D-01,  2.1D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.614407   2 C  px               30     -1.584784   6 C  s         
+    31      1.376921   6 C  px               17     -1.284405   2 C  py        
+    18      1.140075   2 C  pz               45      0.859330  10 C  s         
+     8      0.777808   1 C  py               35     -0.723011   7 H  s         
+    15      0.638679   2 C  s                12     -0.635015   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.429007D+00
+              MO Center=  5.0D-01, -3.4D-01,  2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.333320   6 C  s                26     -1.262215   6 C  s         
+    11     -0.926857   2 C  s                15      0.881151   2 C  s         
+    16     -0.846848   2 C  px               37     -0.627600   8 H  s         
+    35     -0.600286   7 H  s                 2     -0.549045   1 C  s         
+    45      0.544465  10 C  s                41     -0.528546  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.516660D+00
+              MO Center=  6.6D-01, -4.5D-01,  3.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.087306   2 C  py               32     -2.266136   6 C  py        
+    16      2.241666   2 C  px               45     -1.599472  10 C  s         
+    31     -1.443133   6 C  px               18     -1.343998   2 C  pz        
+     6      1.304543   1 C  s                33      1.041271   6 C  pz        
+     7      0.823954   1 C  px               35     -0.822264   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.752842D+00
+              MO Center=  4.3D-01, -2.5D-01,  1.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.627052   6 C  s                 6     -2.191281   1 C  s         
+    16     -1.827767   2 C  px               45     -1.766683  10 C  s         
+    15     -1.644495   2 C  s                26     -1.283900   6 C  s         
+     2      0.984428   1 C  s                41      0.971417  10 C  s         
+    31     -0.830627   6 C  px               32      0.732472   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.904076D+00
+              MO Center=  1.4D-01, -6.1D-03,  3.7D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.098473   2 C  s                45     -2.934027  10 C  s         
+    30     -2.383215   6 C  s                 6     -2.257058   1 C  s         
+    11     -1.651261   2 C  s                41      1.038521  10 C  s         
+     2      0.787017   1 C  s                31      0.644047   6 C  px        
+    47      0.561704  10 C  py                7     -0.547919   1 C  px        
+
+ Vector   52  Occ=0.000000D+00  E= 2.044103D+00
+              MO Center= -5.8D-01,  8.1D-02, -1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.258386   1 C  s                45     -3.846724  10 C  s         
+    17      2.181523   2 C  py               16      1.650895   2 C  px        
+     2     -1.554918   1 C  s                41      1.440015  10 C  s         
+    18     -0.873378   2 C  pz                7      0.796484   1 C  px        
+    32     -0.794876   6 C  py               47      0.761015  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16271712 y =  -0.23747704 z =   0.11142947
+
+ moments of inertia (a.u.)
+ ------------------
+         209.281261041259         -23.094969377145         -22.051825943826
+         -23.094969377145         248.497598752521          74.738931494985
+         -22.051825943826          74.738931494985         340.291114003467
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.159582     -2.125668     -2.125668      4.091754
+     1   0 1 0      0.045867      3.612578      3.612578     -7.179290
+     1   0 0 1     -0.112590     -1.454250     -1.454250      2.795909
+
+     2   2 0 0    -19.124662    -71.364831    -71.364831    123.605001
+     2   1 1 0      0.367242     -7.130542     -7.130542     14.628325
+     2   1 0 1      0.059282     -6.709412     -6.709412     13.478105
+     2   0 2 0    -19.445141    -60.117058    -60.117058    100.788975
+     2   0 1 1     -0.569547     23.497663     23.497663    -47.564872
+     2   0 0 2    -20.492523    -30.821403    -30.821403     41.150282
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.260839  -1.550901   0.363638   -0.000176   0.000783  -0.002099
+   2 C       0.304307  -0.284134   0.275561   -0.000798   0.001355  -0.001123
+   3 H      -2.892252  -2.083194  -1.547491   -0.002062  -0.001075  -0.001010
+   4 H      -3.692634  -0.264660   1.132987    0.000101   0.000107  -0.001268
+   5 H      -2.190693  -3.257054   1.519358    0.001518   0.001777  -0.001314
+   6 C       2.419190  -1.316074   1.153344   -0.000349   0.000324  -0.005539
+   7 H       2.401851  -3.086549   2.169196   -0.002289   0.004162  -0.000616
+   8 H       4.217138  -0.358887   0.907899   -0.001021   0.001733  -0.002391
+   9 H       0.024528   1.463934  -3.146262    0.005371  -0.014901   0.006588
+  10 C       0.377007   2.130102  -1.216496   -0.000866   0.001644   0.001999
+  11 H      -1.043658   3.488540  -0.542187    0.001245   0.002719   0.006914
+  12 H       2.229479   3.044628  -1.153874   -0.000675   0.001371  -0.000142
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ neb: finished bead                     2
+ neb: final energy  -156.36932465120378     
+ neb: running bead                     3
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:    131.6
+   Time prior to 1st pass:    131.6
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3712805516 -2.76D+02  8.46D-06  6.01D-08   131.6
+ d= 0,ls=0.0,diis     2   -156.3712805412  1.04D-08  5.51D-06  1.37D-07   131.7
+
+
+         Total DFT energy =     -156.371280541228
+      One electron energy =     -445.401030425506
+           Coulomb energy =      193.972850968277
+    Exchange-Corr. energy =      -24.599714193268
+ Nuclear repulsion energy =      119.656613109269
+
+ Numeric. integr. density =       31.999992095646
+
+     Total iterative time =      0.1s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012801D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.4D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985441   2 C  s                11      0.110130   2 C  s         
+    15     -0.095755   2 C  s                30      0.033361   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011349D+01
+              MO Center= -1.2D+00, -8.0D-01,  1.8D-01, r^2= 1.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.980184   1 C  s                 2      0.112144   1 C  s         
+    40     -0.108146  10 C  s                 6     -0.095128   1 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011107D+01
+              MO Center=  1.8D-01,  1.1D+00, -6.4D-01, r^2= 1.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.980075  10 C  s                41      0.111697  10 C  s         
+     1      0.106883   1 C  s                45     -0.093094  10 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.009988D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.2D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985132   6 C  s                26      0.106534   6 C  s         
+    30     -0.081369   6 C  s                15      0.025489   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.054100D-01
+              MO Center=  1.2D-01, -1.2D-01,  5.6D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.332860   2 C  s                45      0.244388  10 C  s         
+     6      0.233520   1 C  s                30      0.196088   6 C  s         
+    11      0.171362   2 C  s                10     -0.162316   2 C  s         
+    26      0.112535   6 C  s                40     -0.102411  10 C  s         
+    25     -0.101882   6 C  s                41      0.101585  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.907677D-01
+              MO Center= -5.5D-01, -5.7D-02, -1.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.502010   1 C  s                45     -0.416766  10 C  s         
+     1     -0.164311   1 C  s                 2      0.155366   1 C  s         
+    40      0.136058  10 C  s                41     -0.127925  10 C  s         
+    13     -0.100623   2 C  py               23      0.099791   5 H  s         
+    12     -0.098111   2 C  px               19      0.092991   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.787194D-01
+              MO Center=  4.9D-01, -1.3D-01,  1.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.415123   6 C  s                45     -0.348197  10 C  s         
+     6     -0.224019   1 C  s                26      0.172450   6 C  s         
+    25     -0.163841   6 C  s                12      0.153015   2 C  px        
+    40      0.113430  10 C  s                41     -0.108578  10 C  s         
+    34      0.096770   7 H  s                13     -0.094000   2 C  py        
+
+ Vector    8  Occ=2.000000D+00  E=-5.191171D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.468247   2 C  s                30     -0.281375   6 C  s         
+    45     -0.193138  10 C  s                 6     -0.186737   1 C  s         
+    27     -0.179135   6 C  px                3      0.144290   1 C  px        
+    43     -0.141572  10 C  py               11      0.138224   2 C  s         
+    10     -0.134431   2 C  s                34     -0.124889   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.517972D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.227747   6 C  py                3     -0.170045   1 C  px        
+    34     -0.158463   7 H  s                32      0.144876   6 C  py        
+    13      0.144032   2 C  py               12      0.136811   2 C  px        
+    36      0.133074   8 H  s                42      0.127655  10 C  px        
+    35     -0.126722   7 H  s                27      0.117513   6 C  px        
+
+ Vector   10  Occ=2.000000D+00  E=-4.440476D-01
+              MO Center=  1.7D-01, -1.8D-01,  1.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      0.196770   6 C  px                4      0.194165   1 C  py        
+    42     -0.177466  10 C  px               12     -0.175076   2 C  px        
+    23     -0.153505   5 H  s                51     -0.147378  12 H  s         
+     8      0.138784   1 C  py               30      0.132538   6 C  s         
+    43     -0.132315  10 C  py               46     -0.130685  10 C  px        
+
+ Vector   11  Occ=2.000000D+00  E=-4.335239D-01
+              MO Center= -4.7D-01,  2.6D-01, -3.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.224046  10 C  pz                5      0.182783   1 C  pz        
+    48      0.163231  10 C  pz               38     -0.161248   9 H  s         
+    39     -0.145135   9 H  s                 4      0.136152   1 C  py        
+     9      0.133688   1 C  pz               43      0.134253  10 C  py        
+    49      0.129899  11 H  s                21      0.128161   4 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.862645D-01
+              MO Center= -8.0D-01,  7.7D-02, -3.6D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.265852   1 C  pz                9      0.212556   1 C  pz        
+    44     -0.204466  10 C  pz               19     -0.185020   3 H  s         
+    20     -0.170063   3 H  s                48     -0.163012  10 C  pz        
+    38      0.159003   9 H  s                43     -0.152984  10 C  py        
+    21      0.151097   4 H  s                49     -0.142774  11 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.697887D-01
+              MO Center= -2.6D-01, -4.8D-01,  2.5D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.210316   1 C  py               23     -0.195481   5 H  s         
+    24     -0.183856   5 H  s                27     -0.179814   6 C  px        
+     8      0.170017   1 C  py               42      0.168022  10 C  px        
+     3     -0.150832   1 C  px                5     -0.145032   1 C  pz        
+    36     -0.140248   8 H  s                37     -0.137539   8 H  s         
+
+ Vector   14  Occ=2.000000D+00  E=-3.624020D-01
+              MO Center=  1.9D-01,  4.5D-01, -2.0D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.256747  10 C  px               12     -0.231519   2 C  px        
+    46      0.214633  10 C  px                3      0.179188   1 C  px        
+    51      0.168760  12 H  s                27      0.167746   6 C  px        
+    52      0.164619  12 H  s                16     -0.144415   2 C  px        
+    50     -0.144289  11 H  s                 7      0.137675   1 C  px        
+
+ Vector   15  Occ=2.000000D+00  E=-3.338086D-01
+              MO Center=  2.9D-01, -2.1D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.243896   2 C  py               43     -0.215765  10 C  py        
+     3     -0.185104   1 C  px               17      0.168228   2 C  py        
+    47     -0.166451  10 C  py               35      0.160270   7 H  s         
+     4     -0.159427   1 C  py               44      0.157526  10 C  pz        
+    28     -0.150762   6 C  py               37     -0.146565   8 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.410591D-01
+              MO Center=  6.0D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.331361   6 C  pz               29      0.305069   6 C  pz        
+    18      0.278097   2 C  pz               14      0.268846   2 C  pz        
+    32      0.180612   6 C  py               28      0.169558   6 C  py        
+    13      0.144530   2 C  py               17      0.142068   2 C  py        
+    39      0.132012   9 H  s                20      0.128096   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.659727D-02
+              MO Center=  5.2D-01, -3.5D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.554513   6 C  pz               18      0.528640   2 C  pz        
+    14      0.324366   2 C  pz               20      0.325914   3 H  s         
+    32     -0.312252   6 C  py               17      0.303905   2 C  py        
+    39      0.298588   9 H  s                29     -0.292736   6 C  pz        
+    22     -0.216228   4 H  s                50     -0.201986  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.190155D-01
+              MO Center= -2.2D-01,  5.2D-02, -1.3D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.251141   1 C  s                45      1.217756  10 C  s         
+    52     -0.667974  12 H  s                22     -0.663666   4 H  s         
+    24     -0.655533   5 H  s                30      0.645696   6 C  s         
+    50     -0.637959  11 H  s                20     -0.627021   3 H  s         
+    39     -0.628617   9 H  s                37     -0.543108   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.570804D-01
+              MO Center= -8.3D-02,  2.1D-01, -1.3D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.860960  12 H  s                46     -0.800894  10 C  px        
+    24      0.749293   5 H  s                50     -0.689334  11 H  s         
+    22     -0.651760   4 H  s                39     -0.638669   9 H  s         
+    37      0.571001   8 H  s                20     -0.515967   3 H  s         
+     8      0.485542   1 C  py                7     -0.437036   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.679644D-01
+              MO Center=  5.1D-01, -5.6D-01,  4.4D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.040480   7 H  s                37     -0.889743   8 H  s         
+    32      0.680355   6 C  py               24      0.668823   5 H  s         
+     8      0.584262   1 C  py                6      0.450824   1 C  s         
+    45     -0.437568  10 C  s                52     -0.439168  12 H  s         
+    22     -0.418069   4 H  s                50      0.410940  11 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.836877D-01
+              MO Center= -6.7D-01,  7.1D-02, -3.1D-01, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.747664   1 C  s                45     -1.567982  10 C  s         
+    20     -0.836535   3 H  s                24     -0.829010   5 H  s         
+    39      0.801179   9 H  s                22     -0.758617   4 H  s         
+    50      0.723460  11 H  s                52      0.706710  12 H  s         
+     7     -0.283275   1 C  px               47     -0.250059  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.900765D-01
+              MO Center=  3.1D-01, -1.8D-01, -1.2D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.258973   6 C  s                39      0.843756   9 H  s         
+    37     -0.811780   8 H  s                35     -0.750960   7 H  s         
+    45     -0.727981  10 C  s                20      0.616701   3 H  s         
+    22     -0.590697   4 H  s                50     -0.547119  11 H  s         
+    52      0.535457  12 H  s                48      0.522213  10 C  pz        
+
+ Vector   23  Occ=0.000000D+00  E= 2.001962D-01
+              MO Center= -8.4D-02, -2.5D-01,  2.1D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.301758   6 C  s                22      0.817849   4 H  s         
+    35     -0.812043   7 H  s                20     -0.790561   3 H  s         
+     9     -0.783768   1 C  pz               37     -0.672875   8 H  s         
+    45     -0.656479  10 C  s                50      0.629203  11 H  s         
+    52      0.532456  12 H  s                48     -0.518821  10 C  pz        
+
+ Vector   24  Occ=0.000000D+00  E= 2.065755D-01
+              MO Center= -7.5D-01,  4.2D-01, -5.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.054898   9 H  s                50      1.056790  11 H  s         
+    20      0.981930   3 H  s                22     -0.827706   4 H  s         
+    48     -0.826851  10 C  pz                9      0.765062   1 C  pz        
+    47     -0.565718  10 C  py                8      0.347954   1 C  py        
+    52      0.258152  12 H  s                45     -0.248802  10 C  s         
+
+ Vector   25  Occ=0.000000D+00  E= 2.353088D-01
+              MO Center=  2.3D-01, -1.2D-01,  1.8D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.037844   5 H  s                52     -1.041864  12 H  s         
+    46      0.837001  10 C  px               35     -0.776361   7 H  s         
+    37      0.716328   8 H  s                 8      0.671645   1 C  py        
+    22     -0.612347   4 H  s                50      0.559018  11 H  s         
+    45      0.516445  10 C  s                32     -0.475831   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.531982D-01
+              MO Center= -2.5D-01, -2.7D-02, -9.7D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.862049   2 C  s                 6     -1.121985   1 C  s         
+    45     -1.063470  10 C  s                 7     -0.989790   1 C  px        
+    47      0.949817  10 C  py               30     -0.727698   6 C  s         
+    16     -0.604478   2 C  px                8     -0.532749   1 C  py        
+    48     -0.415575  10 C  pz               18     -0.361248   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.455425D-01
+              MO Center=  2.9D-01, -1.5D-01,  1.0D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.793119   2 C  py               16      1.320093   2 C  px        
+     7      1.283704   1 C  px               32     -1.191527   6 C  py        
+    45     -1.172962  10 C  s                37      1.142492   8 H  s         
+    47      1.131737  10 C  py                6      1.116487   1 C  s         
+    35     -1.090506   7 H  s                18     -0.783501   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.332549D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.904894   6 C  s                16     -2.595040   2 C  px        
+    31     -2.420620   6 C  px               15     -2.322659   2 C  s         
+    17      1.244144   2 C  py               32      1.179530   6 C  py        
+    18     -1.165829   2 C  pz               33     -1.007192   6 C  pz        
+     8     -0.853866   1 C  py               46      0.815383  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.501540D-01
+              MO Center= -3.9D-01,  8.2D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.590160  10 C  px                8      0.563427   1 C  py        
+    42      0.457475  10 C  px                4     -0.446638   1 C  py        
+     9     -0.374402   1 C  pz               23      0.368608   5 H  s         
+    51      0.354010  12 H  s                47     -0.323331  10 C  py        
+    27     -0.310630   6 C  px               15     -0.287714   2 C  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.904237D-01
+              MO Center= -3.4D-01, -5.3D-01,  1.6D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.065338   1 C  px                3     -0.695326   1 C  px        
+    16      0.597039   2 C  px               32     -0.585627   6 C  py        
+    46     -0.453903  10 C  px               31     -0.409395   6 C  px        
+    48     -0.362069  10 C  pz                6      0.342519   1 C  s         
+    27      0.305745   6 C  px               47      0.294557  10 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.026104D-01
+              MO Center=  3.9D-01, -4.7D-02,  3.1D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.802590  10 C  py               29     -0.595495   6 C  pz        
+     9      0.566437   1 C  pz               33      0.532811   6 C  pz        
+    43     -0.446510  10 C  py               14     -0.390460   2 C  pz        
+    17      0.365129   2 C  py               16     -0.351148   2 C  px        
+    49     -0.283963  11 H  s                 5     -0.266410   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.156741D-01
+              MO Center=  1.7D-01,  2.1D-01, -3.8D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.710228  10 C  py               16      0.704314   2 C  px        
+    48      0.669642  10 C  pz                8      0.607092   1 C  py        
+    15     -0.609277   2 C  s                43      0.501888  10 C  py        
+     7      0.498454   1 C  px               44     -0.476094  10 C  pz        
+    30     -0.432029   6 C  s                18      0.424520   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.677439D-01
+              MO Center= -3.4D-01,  1.3D-01, -8.8D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.911882  10 C  pz                9     -0.793387   1 C  pz        
+     8     -0.574953   1 C  py               44     -0.566649  10 C  pz        
+    47      0.557891  10 C  py                5      0.478606   1 C  pz        
+    19     -0.346212   3 H  s                38      0.341587   9 H  s         
+     4      0.331086   1 C  py               21      0.308002   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.137517D-01
+              MO Center=  6.5D-01, -2.9D-01,  3.5D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.751214   6 C  pz               29     -0.662606   6 C  pz        
+    32      0.516142   6 C  py               17     -0.492176   2 C  py        
+    28     -0.458186   6 C  py               16      0.428227   2 C  px        
+    48     -0.401430  10 C  pz               30     -0.379201   6 C  s         
+    14      0.336324   2 C  pz                9     -0.286259   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.424819D-01
+              MO Center=  3.1D-01, -1.4D-01,  1.5D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.868768   2 C  py               16      0.721862   2 C  px        
+    47      0.690804  10 C  py               13     -0.644351   2 C  py        
+     8      0.508289   1 C  py               48     -0.505903  10 C  pz        
+    34      0.480847   7 H  s                 7      0.459321   1 C  px        
+    30     -0.398149   6 C  s                51     -0.362035  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.511439D-01
+              MO Center=  9.6D-01, -5.2D-01,  4.9D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.650545   8 H  s                 7      0.643232   1 C  px        
+    12     -0.560836   2 C  px               31      0.532073   6 C  px        
+    30      0.504500   6 C  s                34     -0.462516   7 H  s         
+    17      0.435348   2 C  py               27     -0.434271   6 C  px        
+    16      0.388353   2 C  px               46      0.368817  10 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.868772D-01
+              MO Center= -7.8D-02, -1.9D-01,  1.4D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.527704   2 C  pz               16      1.192137   2 C  px        
+    30     -1.066225   6 C  s                 9     -1.049933   1 C  pz        
+    46     -0.760447  10 C  px               45      0.742238  10 C  s         
+     6      0.638084   1 C  s                14     -0.594811   2 C  pz        
+    48     -0.477894  10 C  pz               20     -0.475004   3 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.341508D-01
+              MO Center= -1.7D-01, -2.0D-02, -8.6D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.190452   2 C  px                8      1.180493   1 C  py        
+    17     -1.064483   2 C  py               48      0.969207  10 C  pz        
+    30     -0.875565   6 C  s                46     -0.859193  10 C  px        
+     9      0.737338   1 C  pz               22     -0.712145   4 H  s         
+    47      0.703657  10 C  py               50     -0.705846  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.747030D-01
+              MO Center= -6.1D-01,  7.8D-02, -3.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.947030   2 C  px               30     -0.803813   6 C  s         
+    18      0.637703   2 C  pz               19      0.520601   3 H  s         
+     8      0.496682   1 C  py               38      0.492696   9 H  s         
+    20     -0.488076   3 H  s                17     -0.481678   2 C  py        
+    21      0.479408   4 H  s                49      0.460913  11 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.941714D-01
+              MO Center=  1.7D-01,  5.4D-03, -4.3D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.385826  10 C  px               17     -1.032361   2 C  py        
+    16     -0.877481   2 C  px               52     -0.859766  12 H  s         
+     8      0.810221   1 C  py                9     -0.774954   1 C  pz        
+     6     -0.759751   1 C  s                24      0.734308   5 H  s         
+    37     -0.700662   8 H  s                35      0.678975   7 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042287D+00
+              MO Center= -6.0D-01,  2.1D-02, -3.1D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.802554   3 H  s                18      0.696181   2 C  pz        
+    19     -0.622012   3 H  s                39      0.563918   9 H  s         
+    50     -0.560921  11 H  s                21      0.508636   4 H  s         
+    38     -0.501984   9 H  s                49      0.496738  11 H  s         
+    37     -0.486839   8 H  s                22     -0.480368   4 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.054884D+00
+              MO Center=  6.9D-01, -4.7D-01,  4.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.399732   6 C  py               35      1.246906   7 H  s         
+    37     -1.221774   8 H  s                31      0.867841   6 C  px        
+    46     -0.785460  10 C  px               22      0.736435   4 H  s         
+    28     -0.693787   6 C  py                8     -0.588090   1 C  py        
+    33     -0.548235   6 C  pz               52      0.550194  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.081550D+00
+              MO Center= -6.6D-01,  3.5D-01, -7.5D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.109572   9 H  s                20     -0.958004   3 H  s         
+    50     -0.823041  11 H  s                22      0.756531   4 H  s         
+    38     -0.717765   9 H  s                19      0.569272   3 H  s         
+     9     -0.520411   1 C  pz               48      0.515241  10 C  pz        
+    49      0.488863  11 H  s                44     -0.435189  10 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.088874D+00
+              MO Center= -3.4D-01, -2.8D-01,  2.0D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.844108   5 H  s                24     -0.649655   5 H  s         
+    51     -0.621344  12 H  s                32     -0.602278   6 C  py        
+    46      0.498355  10 C  px               31     -0.495032   6 C  px        
+    17     -0.461038   2 C  py               49      0.423352  11 H  s         
+    16     -0.416291   2 C  px               21     -0.402148   4 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.114411D+00
+              MO Center=  3.1D-01, -9.0D-02,  9.8D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.954845   5 H  s                52      0.853131  12 H  s         
+    51     -0.797687  12 H  s                23     -0.683775   5 H  s         
+    35     -0.626358   7 H  s                37     -0.593733   8 H  s         
+    31      0.576584   6 C  px               30      0.484546   6 C  s         
+     6     -0.455815   1 C  s                27     -0.385410   6 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.148136D+00
+              MO Center= -4.3D-01,  4.5D-01, -4.1D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.935410  10 C  py               52     -0.917820  12 H  s         
+    24      0.690859   5 H  s                 8      0.668079   1 C  py        
+    46      0.606483  10 C  px                6     -0.585329   1 C  s         
+    50     -0.578743  11 H  s                49      0.519667  11 H  s         
+    38      0.517045   9 H  s                39     -0.474950   9 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.164842D+00
+              MO Center=  1.2D-01, -2.6D-01,  2.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.697493   2 C  px               30     -1.635642   6 C  s         
+    31      1.416784   6 C  px               17     -1.361968   2 C  py        
+    18      1.226438   2 C  pz               45      0.784555  10 C  s         
+    35     -0.740333   7 H  s                 8      0.689546   1 C  py        
+    37     -0.678867   8 H  s                15      0.674891   2 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.427235D+00
+              MO Center=  4.9D-01, -3.3D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.315654   6 C  s                26     -1.257263   6 C  s         
+    11     -0.927170   2 C  s                15      0.887936   2 C  s         
+    16     -0.831421   2 C  px               37     -0.624107   8 H  s         
+    35     -0.596992   7 H  s                45      0.548057  10 C  s         
+     2     -0.544478   1 C  s                41     -0.537395  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.515226D+00
+              MO Center=  6.5D-01, -4.4D-01,  3.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.084294   2 C  py               32     -2.256934   6 C  py        
+    16      2.228997   2 C  px               45     -1.554708  10 C  s         
+    31     -1.420142   6 C  px               18     -1.339422   2 C  pz        
+     6      1.303966   1 C  s                33      1.024769   6 C  pz        
+     7      0.830761   1 C  px               35     -0.811005   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.749495D+00
+              MO Center=  4.4D-01, -2.5D-01,  1.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.671159   6 C  s                 6     -2.120481   1 C  s         
+    16     -1.822852   2 C  px               45     -1.781763  10 C  s         
+    15     -1.709153   2 C  s                26     -1.294180   6 C  s         
+    41      0.969036  10 C  s                 2      0.959599   1 C  s         
+    31     -0.850999   6 C  px               32      0.700780   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.907345D+00
+              MO Center=  1.0D-01, -3.2D-02,  3.4D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.038077   2 C  s                45     -2.871317  10 C  s         
+     6     -2.404902   1 C  s                30     -2.292937   6 C  s         
+    11     -1.643089   2 C  s                41      1.016099  10 C  s         
+     2      0.842475   1 C  s                31      0.613123   6 C  px        
+     7     -0.571302   1 C  px               47      0.522278  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.040268D+00
+              MO Center= -5.7D-01,  1.0D-01, -2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.196729   1 C  s                45     -3.895102  10 C  s         
+    17      2.178024   2 C  py               16      1.629817   2 C  px        
+     2     -1.542199   1 C  s                41      1.451276  10 C  s         
+    18     -0.905447   2 C  pz               32     -0.823268   6 C  py        
+     7      0.777443   1 C  px               47      0.740508  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16345788 y =  -0.23575051 z =   0.10787190
+
+ moments of inertia (a.u.)
+ ------------------
+         211.031870426770         -22.799394349071         -22.401394093172
+         -22.799394349071         249.717687043829          76.095330333051
+         -22.401394093172          76.095330333051         340.848582394694
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.158147     -2.131719     -2.131719      4.105291
+     1   0 1 0      0.046426      3.569713      3.569713     -7.092999
+     1   0 0 1     -0.121595     -1.386464     -1.386464      2.651334
+
+     2   2 0 0    -19.101217    -71.385106    -71.385106    123.668995
+     2   1 1 0      0.320511     -7.022799     -7.022799     14.366110
+     2   1 0 1      0.083916     -6.807999     -6.807999     13.699913
+     2   0 2 0    -19.410465    -60.322172    -60.322172    101.233879
+     2   0 1 1     -0.655704     23.915632     23.915632    -48.486967
+     2   0 0 2    -20.484274    -31.178224    -31.178224     41.872174
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.258370  -1.551339   0.368289   -0.000102   0.000713  -0.001126
+   2 C       0.307567  -0.286443   0.267118   -0.000644   0.001025   0.000421
+   3 H      -2.876980  -2.073387  -1.547515   -0.000914  -0.000367  -0.000641
+   4 H      -3.692919  -0.264354   1.133711   -0.000377   0.000063  -0.001150
+   5 H      -2.200448  -3.261980   1.520713    0.000873   0.001159  -0.000990
+   6 C       2.420083  -1.314181   1.166230   -0.000263   0.000361  -0.002854
+   7 H       2.420637  -3.103625   2.156691   -0.000885   0.002119  -0.000866
+   8 H       4.222574  -0.367182   0.912703   -0.000835   0.001205  -0.002249
+   9 H       0.003671   1.558618  -3.190320    0.003078  -0.009172   0.004373
+  10 C       0.375069   2.132605  -1.234617   -0.000304   0.000516   0.001886
+  11 H      -1.060768   3.481776  -0.584948    0.000950   0.001495   0.003200
+  12 H       2.223425   3.053279  -1.151821   -0.000578   0.000885  -0.000004
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ neb: finished bead                     3
+ neb: final energy  -156.37128054122786     
+ neb: running bead                     4
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:    131.9
+   Time prior to 1st pass:    131.9
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3723006529 -2.76D+02  7.56D-06  7.28D-08   132.0
+ d= 0,ls=0.0,diis     2   -156.3723006493  3.62D-09  4.31D-06  1.01D-07   132.0
+
+
+         Total DFT energy =     -156.372300649307
+      One electron energy =     -444.935513858265
+           Coulomb energy =      193.736377824782
+    Exchange-Corr. energy =      -24.594030422201
+ Nuclear repulsion energy =      119.420865806378
+
+ Numeric. integr. density =       31.999998887957
+
+     Total iterative time =      0.1s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.012929D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.3D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985505   2 C  s                11      0.110031   2 C  s         
+    15     -0.095179   2 C  s                30      0.033051   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011323D+01
+              MO Center= -1.1D+00, -7.6D-01,  1.7D-01, r^2= 2.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.969735   1 C  s                40     -0.179725  10 C  s         
+     2      0.111108   1 C  s                 6     -0.094613   1 C  s         
+    45      0.025305  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011178D+01
+              MO Center=  1.5D-01,  1.1D+00, -6.3D-01, r^2= 2.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.969506  10 C  s                 1      0.178533   1 C  s         
+    41      0.110232  10 C  s                45     -0.091127  10 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010092D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.2D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985109   6 C  s                26      0.106467   6 C  s         
+    30     -0.081020   6 C  s                15      0.025236   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.039153D-01
+              MO Center=  1.2D-01, -1.3D-01,  6.0D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.333394   2 C  s                45      0.241116  10 C  s         
+     6      0.237902   1 C  s                30      0.197178   6 C  s         
+    11      0.171449   2 C  s                10     -0.162099   2 C  s         
+    26      0.112899   6 C  s                25     -0.102225   6 C  s         
+    40     -0.101094  10 C  s                41      0.100498  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.903799D-01
+              MO Center= -5.3D-01, -1.2D-02, -1.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.493705   1 C  s                45     -0.426090  10 C  s         
+     1     -0.161773   1 C  s                 2      0.153019   1 C  s         
+    40      0.139322  10 C  s                41     -0.131217  10 C  s         
+    13     -0.100975   2 C  py               23      0.098153   5 H  s         
+    12     -0.095175   2 C  px               19      0.091790   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.787146D-01
+              MO Center=  4.7D-01, -1.4D-01,  1.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.415501   6 C  s                45     -0.340897  10 C  s         
+     6     -0.236075   1 C  s                26      0.172383   6 C  s         
+    25     -0.163618   6 C  s                12      0.154036   2 C  px        
+    40      0.111131  10 C  s                41     -0.106468  10 C  s         
+    34      0.095890   7 H  s                36      0.093267   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.202035D-01
+              MO Center=  4.6D-01, -3.0D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.465593   2 C  s                30     -0.282669   6 C  s         
+     6     -0.187721   1 C  s                45     -0.187539  10 C  s         
+    27     -0.179076   6 C  px                3      0.142094   1 C  px        
+    43     -0.140116  10 C  py               11      0.138528   2 C  s         
+    10     -0.134468   2 C  s                34     -0.127087   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.514563D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.4D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.225638   6 C  py                3     -0.173405   1 C  px        
+    34     -0.154849   7 H  s                13      0.149975   2 C  py        
+    32      0.144746   6 C  py               12      0.134640   2 C  px        
+    36      0.133718   8 H  s                42      0.130011  10 C  px        
+    35     -0.124082   7 H  s                27      0.121139   6 C  px        
+
+ Vector   10  Occ=2.000000D+00  E=-4.439803D-01
+              MO Center=  1.4D-01, -1.9D-01,  1.3D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.197359   1 C  py               27      0.196692   6 C  px        
+    12     -0.176888   2 C  px               42     -0.176904  10 C  px        
+    23     -0.155371   5 H  s                51     -0.144988  12 H  s         
+     8      0.141446   1 C  py               46     -0.130199  10 C  px        
+    43     -0.127574  10 C  py               30      0.126391   6 C  s         
+
+ Vector   11  Occ=2.000000D+00  E=-4.312658D-01
+              MO Center= -5.3D-01,  2.1D-01, -3.3D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    44      0.214275  10 C  pz                5      0.199485   1 C  pz        
+    48      0.157663  10 C  pz               38     -0.151688   9 H  s         
+     9      0.146143   1 C  pz               39     -0.138342   9 H  s         
+    19     -0.136325   3 H  s                 4      0.132778   1 C  py        
+    43      0.133430  10 C  py               14      0.131541   2 C  pz        
+
+ Vector   12  Occ=2.000000D+00  E=-3.849339D-01
+              MO Center= -7.4D-01,  1.7D-01, -4.0D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.252988   1 C  pz               44     -0.219529  10 C  pz        
+     9      0.202360   1 C  pz               19     -0.176371   3 H  s         
+    48     -0.174659  10 C  pz               38      0.168928   9 H  s         
+    20     -0.160925   3 H  s                43     -0.155659  10 C  py        
+    21      0.150961   4 H  s                39      0.151452   9 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.693133D-01
+              MO Center= -1.3D-01, -2.9D-01,  1.7D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.209825  10 C  px                4      0.208336   1 C  py        
+    23     -0.187546   5 H  s                24     -0.177291   5 H  s         
+     8      0.166311   1 C  py               46      0.162869  10 C  px        
+    51      0.149770  12 H  s                27     -0.148918   6 C  px        
+    52      0.141156  12 H  s                 5     -0.138100   1 C  pz        
+
+ Vector   14  Occ=2.000000D+00  E=-3.644848D-01
+              MO Center=  7.7D-02,  2.5D-01, -1.2D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.233250   2 C  px               42     -0.223500  10 C  px        
+     3     -0.191216   1 C  px               27     -0.188865   6 C  px        
+    46     -0.188433  10 C  px                7     -0.146984   1 C  px        
+    16      0.145958   2 C  px               51     -0.140835  12 H  s         
+    50      0.138130  11 H  s                52     -0.135136  12 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.339109D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.233928   2 C  py               43     -0.214141  10 C  py        
+     3     -0.194971   1 C  px               47     -0.166275  10 C  py        
+    17      0.161091   2 C  py                4     -0.157675   1 C  py        
+    35      0.156014   7 H  s                37     -0.151547   8 H  s         
+     7     -0.149521   1 C  px               12      0.148735   2 C  px        
+
+ Vector   16  Occ=2.000000D+00  E=-2.412501D-01
+              MO Center=  6.0D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.332590   6 C  pz               29      0.306137   6 C  pz        
+    18      0.274319   2 C  pz               14      0.265346   2 C  pz        
+    32      0.177710   6 C  py               28      0.166201   6 C  py        
+    13      0.151315   2 C  py               17      0.147611   2 C  py        
+    39      0.130688   9 H  s                20      0.128523   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.568742D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.556392   6 C  pz               18      0.522367   2 C  pz        
+    14      0.322130   2 C  pz               17      0.309115   2 C  py        
+    20      0.308473   3 H  s                32     -0.305193   6 C  py        
+    39      0.302316   9 H  s                29     -0.294975   6 C  pz        
+    22     -0.222062   4 H  s                50     -0.206400  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.197210D-01
+              MO Center= -2.1D-01,  5.2D-02, -1.2D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.255218   1 C  s                45      1.223545  10 C  s         
+    52     -0.683744  12 H  s                24     -0.664087   5 H  s         
+    22     -0.659075   4 H  s                30      0.648252   6 C  s         
+    50     -0.640058  11 H  s                20     -0.627741   3 H  s         
+    39     -0.615846   9 H  s                37     -0.545147   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.581780D-01
+              MO Center= -1.1D-01,  2.3D-01, -1.4D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.862493  12 H  s                46      0.806948  10 C  px        
+    24     -0.732936   5 H  s                50      0.704998  11 H  s         
+    22      0.674383   4 H  s                39      0.630395   9 H  s         
+    37     -0.580212   8 H  s                20      0.530114   3 H  s         
+     8     -0.488699   1 C  py                7      0.447532   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.672262D-01
+              MO Center=  4.7D-01, -5.7D-01,  4.2D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.051053   7 H  s                37     -0.859921   8 H  s         
+    32      0.676974   6 C  py               24      0.626247   5 H  s         
+     8      0.557887   1 C  py                6      0.524619   1 C  s         
+    45     -0.518155  10 C  s                22     -0.441135   4 H  s         
+    50      0.415362  11 H  s                52     -0.393959  12 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.836649D-01
+              MO Center= -6.2D-01,  4.2D-02, -3.0D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.712507   1 C  s                45     -1.562466  10 C  s         
+    24     -0.885689   5 H  s                20     -0.827096   3 H  s         
+    39      0.795313   9 H  s                52      0.724794  12 H  s         
+    50      0.710343  11 H  s                22     -0.696743   4 H  s         
+    37      0.284797   8 H  s                 7     -0.281467   1 C  px        
+
+ Vector   22  Occ=0.000000D+00  E= 1.899292D-01
+              MO Center=  4.7D-01, -2.5D-01, -4.9D-02, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.368300   6 C  s                37     -0.865897   8 H  s         
+    35     -0.820237   7 H  s                39      0.806656   9 H  s         
+    45     -0.809699  10 C  s                52      0.575441  12 H  s         
+    20      0.559777   3 H  s                22     -0.542721   4 H  s         
+    24      0.516321   5 H  s                 6     -0.472489   1 C  s         
+
+ Vector   23  Occ=0.000000D+00  E= 2.004463D-01
+              MO Center= -3.3D-01, -3.0D-01,  1.6D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.178827   6 C  s                20     -0.907883   3 H  s         
+    22      0.884899   4 H  s                 9     -0.870728   1 C  pz        
+    35     -0.745649   7 H  s                50      0.616160  11 H  s         
+    37     -0.587304   8 H  s                45     -0.544157  10 C  s         
+    48     -0.508377  10 C  pz               24      0.462785   5 H  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.055024D-01
+              MO Center= -6.8D-01,  5.3D-01, -5.7D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50     -1.104170  11 H  s                39      1.077161   9 H  s         
+    20     -0.894725   3 H  s                48      0.845861  10 C  pz        
+    22      0.807252   4 H  s                 9     -0.693009   1 C  pz        
+    47      0.599459  10 C  py                8     -0.361149   1 C  py        
+    30     -0.286635   6 C  s                52     -0.254799  12 H  s         
+
+ Vector   25  Occ=0.000000D+00  E= 2.350297D-01
+              MO Center=  2.4D-01, -6.4D-02,  1.4D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.071466  12 H  s                24      1.013385   5 H  s         
+    46      0.855408  10 C  px               37      0.746820   8 H  s         
+    35     -0.724003   7 H  s                 8      0.658800   1 C  py        
+    22     -0.619196   4 H  s                50      0.547430  11 H  s         
+    32     -0.469659   6 C  py                7     -0.451368   1 C  px        
+
+ Vector   26  Occ=0.000000D+00  E= 2.508990D-01
+              MO Center= -2.5D-01, -1.6D-02, -9.5D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.853392   2 C  s                 6     -1.136671   1 C  s         
+    45     -1.041743  10 C  s                 7     -0.971451   1 C  px        
+    47      0.921862  10 C  py               30     -0.712017   6 C  s         
+    16     -0.601591   2 C  px                8     -0.545076   1 C  py        
+    48     -0.468230  10 C  pz               18     -0.353694   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.453346D-01
+              MO Center=  2.7D-01, -1.7D-01,  1.1D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.795772   2 C  py                7      1.291936   1 C  px        
+    16      1.286948   2 C  px               32     -1.166196   6 C  py        
+    37      1.131889   8 H  s                45     -1.131787  10 C  s         
+    47      1.121633  10 C  py                6      1.115469   1 C  s         
+    35     -1.084772   7 H  s                18     -0.790709   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.337996D-01
+              MO Center=  1.0D+00, -5.9D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.882237   6 C  s                16     -2.593847   2 C  px        
+    31     -2.405144   6 C  px               15     -2.322294   2 C  s         
+    17      1.217721   2 C  py               32      1.192999   6 C  py        
+    18     -1.181162   2 C  pz               33     -1.041879   6 C  pz        
+     8     -0.855010   1 C  py               46      0.812639  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.496275D-01
+              MO Center= -3.8D-01,  7.6D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.597436  10 C  px                8      0.560164   1 C  py        
+    42      0.458620  10 C  px                4     -0.442111   1 C  py        
+     9     -0.377431   1 C  pz               23      0.370558   5 H  s         
+    51      0.353324  12 H  s                27     -0.315030   6 C  px        
+    47     -0.296383  10 C  py                5      0.273782   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.906581D-01
+              MO Center= -2.6D-01, -4.4D-01,  1.3D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.034512   1 C  px                3     -0.671542   1 C  px        
+    32     -0.607648   6 C  py               16      0.526826   2 C  px        
+    46     -0.454289  10 C  px               31     -0.409392   6 C  px        
+    47      0.405335  10 C  py               48     -0.370314  10 C  pz        
+     6      0.312967   1 C  s                34     -0.304795   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.008909D-01
+              MO Center=  3.4D-01, -8.7D-02,  3.8D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.757659  10 C  py               29     -0.584903   6 C  pz        
+     9      0.564326   1 C  pz               33      0.502967   6 C  pz        
+    43     -0.429559  10 C  py               16     -0.405418   2 C  px        
+    14     -0.394312   2 C  pz               17      0.335475   2 C  py        
+    15      0.277540   2 C  s                49     -0.272675  11 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.133952D-01
+              MO Center=  1.4D-01,  2.0D-01, -3.4D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.722013  10 C  py               16      0.707813   2 C  px        
+    48      0.681623  10 C  pz               15     -0.646728   2 C  s         
+     8      0.607683   1 C  py                7      0.516127   1 C  px        
+    43      0.496261  10 C  py               44     -0.466131  10 C  pz        
+    18      0.438710   2 C  pz               30     -0.431529   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.678640D-01
+              MO Center= -3.7D-01,  1.2D-01, -8.7D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.895949  10 C  pz                9      0.839915   1 C  pz        
+     8      0.565203   1 C  py               44      0.547866  10 C  pz        
+    47     -0.511803  10 C  py                5     -0.496724   1 C  pz        
+    19      0.345765   3 H  s                38     -0.344499   9 H  s         
+     4     -0.338028   1 C  py               21     -0.303898   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.120587D-01
+              MO Center=  6.8D-01, -3.4D-01,  3.8D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.792117   6 C  pz               29     -0.698629   6 C  pz        
+    32      0.499710   6 C  py               28     -0.444923   6 C  py        
+    17     -0.417523   2 C  py               16      0.363304   2 C  px        
+    14      0.346828   2 C  pz               48     -0.339477  10 C  pz        
+    18     -0.289123   2 C  pz               30     -0.285367   6 C  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.411371D-01
+              MO Center=  1.8D-01, -1.7D-01,  1.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.985231   2 C  py               47      0.755421  10 C  py        
+    13     -0.647440   2 C  py               16      0.629749   2 C  px        
+     7      0.581645   1 C  px               48     -0.510419  10 C  pz        
+     8      0.480344   1 C  py               34      0.455843   7 H  s         
+    23      0.365766   5 H  s                18     -0.355784   2 C  pz        
+
+ Vector   36  Occ=0.000000D+00  E= 8.506966D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.662561   8 H  s                31     -0.603259   6 C  px        
+     7     -0.596528   1 C  px               12      0.532376   2 C  px        
+    34      0.511455   7 H  s                30     -0.508318   6 C  s         
+    27      0.454876   6 C  px               46     -0.361287  10 C  px        
+    16     -0.341435   2 C  px               17     -0.324928   2 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.921892D-01
+              MO Center= -6.6D-02, -6.8D-02,  7.4D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.483244   2 C  pz               16      1.330378   2 C  px        
+    30     -1.151875   6 C  s                 9     -1.055408   1 C  pz        
+    46     -0.805367  10 C  px               45      0.721096  10 C  s         
+     6      0.689441   1 C  s                48     -0.634884  10 C  pz        
+    14     -0.556067   2 C  pz               24      0.495752   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.351876D-01
+              MO Center= -1.6D-01, -7.2D-03, -9.9D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.178947   2 C  px                8      1.147726   1 C  py        
+    17     -1.019648   2 C  py               48      0.954743  10 C  pz        
+    46     -0.883968  10 C  px               30     -0.846975   6 C  s         
+     9      0.757302   1 C  pz               22     -0.706573   4 H  s         
+    50     -0.708879  11 H  s                47      0.700331  10 C  py        
+
+ Vector   39  Occ=0.000000D+00  E= 9.736428D-01
+              MO Center= -5.7D-01,  1.3D-01, -3.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.962716   2 C  px               30     -0.794520   6 C  s         
+    18      0.590674   2 C  pz               19      0.504550   3 H  s         
+    38      0.497705   9 H  s                 8      0.485845   1 C  py        
+    21      0.480849   4 H  s                17     -0.471620   2 C  py        
+    46     -0.473696  10 C  px               49      0.472509  11 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.944900D-01
+              MO Center=  1.4D-01, -7.3D-02, -8.2D-03, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.338765  10 C  px               17     -1.042887   2 C  py        
+     8      0.860571   1 C  py               16     -0.821511   2 C  px        
+    52     -0.817755  12 H  s                 9     -0.770885   1 C  pz        
+    24      0.759822   5 H  s                 6     -0.733117   1 C  s         
+    35      0.698989   7 H  s                37     -0.701371   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042338D+00
+              MO Center= -5.8D-01,  1.1D-01, -3.6D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.761554   3 H  s                18      0.693334   2 C  pz        
+    39      0.613458   9 H  s                19     -0.597906   3 H  s         
+    50     -0.595339  11 H  s                38     -0.545281   9 H  s         
+    49      0.510961  11 H  s                21      0.502736   4 H  s         
+    22     -0.475804   4 H  s                37     -0.437108   8 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.053873D+00
+              MO Center=  7.3D-01, -4.8D-01,  4.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.411458   6 C  py               35      1.264407   7 H  s         
+    37     -1.216263   8 H  s                31      0.850621   6 C  px        
+    46     -0.776283  10 C  px               22      0.700204   4 H  s         
+    28     -0.702928   6 C  py                8     -0.583658   1 C  py        
+    33     -0.552231   6 C  pz               52      0.543134  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.079184D+00
+              MO Center= -7.9D-01,  2.9D-01, -7.2D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.066468   9 H  s                20      1.004001   3 H  s         
+    50      0.848444  11 H  s                22     -0.806520   4 H  s         
+    38      0.681781   9 H  s                19     -0.607569   3 H  s         
+     9      0.554370   1 C  pz               48     -0.523157  10 C  pz        
+    49     -0.494961  11 H  s                21      0.464191   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.088731D+00
+              MO Center= -2.6D-01, -2.6D-01,  1.8D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.841020   5 H  s                24     -0.651260   5 H  s         
+    51     -0.651229  12 H  s                32     -0.620677   6 C  py        
+    31     -0.503839   6 C  px               46      0.478668  10 C  px        
+    17     -0.464004   2 C  py               52      0.418058  12 H  s         
+     7     -0.414254   1 C  px               16     -0.415513   2 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.112682D+00
+              MO Center=  3.9D-01, -6.1D-02,  1.0D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.915503   5 H  s                52      0.908619  12 H  s         
+    51     -0.810278  12 H  s                23     -0.675745   5 H  s         
+    31      0.643009   6 C  px               37     -0.642799   8 H  s         
+    35     -0.621203   7 H  s                30      0.432068   6 C  s         
+     6     -0.416761   1 C  s                27     -0.407043   6 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.147826D+00
+              MO Center= -5.9D-01,  3.9D-01, -4.0D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.884799  12 H  s                47      0.856382  10 C  py        
+     8      0.752826   1 C  py               24      0.727235   5 H  s         
+    46      0.608307  10 C  px               50     -0.556411  11 H  s         
+     6     -0.549575   1 C  s                45      0.550677  10 C  s         
+    49      0.511575  11 H  s                21     -0.486309   4 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.166600D+00
+              MO Center=  1.7D-01, -2.1D-01,  2.0D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.725600   2 C  px               30     -1.655863   6 C  s         
+    31      1.400281   6 C  px               17     -1.376852   2 C  py        
+    18      1.269254   2 C  pz               35     -0.721787   7 H  s         
+    45      0.721522  10 C  s                15      0.701607   2 C  s         
+    37     -0.696888   8 H  s                32     -0.672490   6 C  py        
+
+ Vector   48  Occ=0.000000D+00  E= 1.425774D+00
+              MO Center=  4.9D-01, -3.3D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.303509   6 C  s                26     -1.253688   6 C  s         
+    11     -0.928223   2 C  s                15      0.896218   2 C  s         
+    16     -0.819086   2 C  px               37     -0.622625   8 H  s         
+    35     -0.595030   7 H  s                 2     -0.540632   1 C  s         
+    41     -0.541890  10 C  s                45      0.542438  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.511437D+00
+              MO Center=  6.4D-01, -4.3D-01,  3.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.082402   2 C  py               32     -2.236169   6 C  py        
+    16      2.210260   2 C  px               45     -1.499785  10 C  s         
+    31     -1.398922   6 C  px               18     -1.331076   2 C  pz        
+     6      1.316023   1 C  s                33      0.999966   6 C  pz        
+     7      0.837652   1 C  px               35     -0.792267   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.745717D+00
+              MO Center=  4.5D-01, -2.5D-01,  1.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.696401   6 C  s                 6     -2.043468   1 C  s         
+    45     -1.811109  10 C  s                16     -1.791067   2 C  px        
+    15     -1.754798   2 C  s                26     -1.301489   6 C  s         
+    41      0.968161  10 C  s                 2      0.938671   1 C  s         
+    31     -0.869772   6 C  px               11      0.705626   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.909063D+00
+              MO Center=  6.8D-02, -5.2D-02,  3.3D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.973825   2 C  s                45     -2.810560  10 C  s         
+     6     -2.521247   1 C  s                30     -2.218705   6 C  s         
+    11     -1.633637   2 C  s                41      0.995499  10 C  s         
+     2      0.889885   1 C  s                 7     -0.586400   1 C  px        
+    31      0.580354   6 C  px               26      0.489804   6 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.036065D+00
+              MO Center= -5.5D-01,  1.2D-01, -2.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.144171   1 C  s                45     -3.920760  10 C  s         
+    17      2.168241   2 C  py               16      1.613734   2 C  px        
+     2     -1.530884   1 C  s                41      1.458829  10 C  s         
+    18     -0.924141   2 C  pz               32     -0.843435   6 C  py        
+     7      0.763199   1 C  px               47      0.716992  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16328084 y =  -0.23445024 z =   0.10468912
+
+ moments of inertia (a.u.)
+ ------------------
+         213.207561876377         -22.448607701219         -22.923972067565
+         -22.448607701219         250.713269111741          77.454424102500
+         -22.923972067565          77.454424102500         341.657710671203
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.156223     -2.126448     -2.126448      4.096672
+     1   0 1 0      0.050039      3.531834      3.531834     -7.013629
+     1   0 0 1     -0.125443     -1.333500     -1.333500      2.541556
+
+     2   2 0 0    -19.090508    -71.346164    -71.346164    123.601821
+     2   1 1 0      0.276553     -6.905665     -6.905665     14.087883
+     2   1 0 1      0.113146     -6.965085     -6.965085     14.043316
+     2   0 2 0    -19.378755    -60.660502    -60.660502    101.942249
+     2   0 1 1     -0.734647     24.332048     24.332048    -49.398743
+     2   0 0 2    -20.467838    -31.532823    -31.532823     42.597808
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.256802  -1.551737   0.369750   -0.000087   0.000556  -0.000148
+   2 C       0.310816  -0.291284   0.254779   -0.000618   0.000533   0.001029
+   3 H      -2.863030  -2.056795  -1.551442    0.000542   0.000474  -0.000133
+   4 H      -3.690340  -0.263550   1.137026   -0.000736  -0.000038  -0.000928
+   5 H      -2.213026  -3.269092   1.515678    0.000140   0.000556  -0.000558
+   6 C       2.417271  -1.317089   1.181392   -0.000418   0.000162  -0.000594
+   7 H       2.434412  -3.120389   2.155417    0.000889   0.000212  -0.000817
+   8 H       4.225991  -0.380766   0.935726   -0.000775   0.000408  -0.001696
+   9 H      -0.015141   1.657393  -3.229245    0.001422  -0.004156   0.002232
+  10 C       0.372856   2.139560  -1.250291   -0.000251  -0.000054   0.001198
+  11 H      -1.067702   3.484832  -0.606263    0.000555   0.001035   0.000371
+  12 H       2.220656   3.058033  -1.149130   -0.000663   0.000312   0.000043
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ neb: finished bead                     4
+ neb: final energy  -156.37230064930662     
+ neb: running bead                     5
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:    132.3
+   Time prior to 1st pass:    132.3
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3726581156 -2.76D+02  1.60D-06  1.57D-09   132.3
+ d= 0,ls=0.0,diis     2   -156.3726581151  4.81D-10  9.87D-07  5.27D-09   132.4
+
+
+         Total DFT energy =     -156.372658115080
+      One electron energy =     -444.651608055554
+           Coulomb energy =      193.591861960466
+    Exchange-Corr. energy =      -24.590108252123
+ Nuclear repulsion energy =      119.277196232130
+
+ Numeric. integr. density =       31.999994758471
+
+     Total iterative time =      0.1s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.013005D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.2D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985530   2 C  s                11      0.109969   2 C  s         
+    15     -0.094840   2 C  s                30      0.032898   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011312D+01
+              MO Center= -1.1D+00, -6.3D-01,  1.1D-01, r^2= 6.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.935544   1 C  s                40     -0.312637  10 C  s         
+     2      0.107502   1 C  s                 6     -0.092298   1 C  s         
+    41     -0.037836  10 C  s                45      0.037483  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011227D+01
+              MO Center=  5.6D-02,  9.4D-01, -5.8D-01, r^2= 6.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.935148  10 C  s                 1      0.311510   1 C  s         
+    41      0.105951  10 C  s                45     -0.086569  10 C  s         
+     2      0.033399   1 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010162D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985092   6 C  s                26      0.106429   6 C  s         
+    30     -0.080849   6 C  s                15      0.025122   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.030704D-01
+              MO Center=  1.1D-01, -1.3D-01,  5.9D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.333461   2 C  s                 6      0.240281   1 C  s         
+    45      0.239247  10 C  s                30      0.198023   6 C  s         
+    11      0.171512   2 C  s                10     -0.161976   2 C  s         
+    26      0.113089   6 C  s                25     -0.102420   6 C  s         
+    40     -0.100287  10 C  s                 1     -0.099523   1 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.901263D-01
+              MO Center= -5.2D-01,  2.1D-02, -1.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.487543   1 C  s                45     -0.433085  10 C  s         
+     1     -0.159834   1 C  s                 2      0.151199   1 C  s         
+    40      0.141750  10 C  s                41     -0.133655  10 C  s         
+    13     -0.101690   2 C  py               23      0.097014   5 H  s         
+    12     -0.092513   2 C  px               19      0.090695   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.787188D-01
+              MO Center=  4.6D-01, -1.6D-01,  1.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.415811   6 C  s                45     -0.334033  10 C  s         
+     6     -0.245546   1 C  s                26      0.172439   6 C  s         
+    25     -0.163569   6 C  s                12      0.155194   2 C  px        
+    40      0.108982  10 C  s                41     -0.104499  10 C  s         
+    34      0.095395   7 H  s                36      0.093689   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.207150D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.464090   2 C  s                30     -0.283064   6 C  s         
+     6     -0.188384   1 C  s                45     -0.184572  10 C  s         
+    27     -0.178897   6 C  px                3      0.140840   1 C  px        
+    43     -0.139451  10 C  py               11      0.138686   2 C  s         
+    10     -0.134476   2 C  s                34     -0.128004   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.513184D-01
+              MO Center=  4.5D-01, -2.8D-01,  2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.222796   6 C  py                3     -0.174728   1 C  px        
+    13      0.153762   2 C  py               34     -0.151726   7 H  s         
+    32      0.143638   6 C  py               36      0.135092   8 H  s         
+    12      0.131013   2 C  px               42      0.129883  10 C  px        
+    27      0.125535   6 C  px               35     -0.121839   7 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.439134D-01
+              MO Center=  1.4D-01, -2.0D-01,  1.3D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.198302   1 C  py               27      0.194872   6 C  px        
+    12     -0.179664   2 C  px               42     -0.178026  10 C  px        
+    23     -0.156021   5 H  s                51     -0.144343  12 H  s         
+     8      0.142223   1 C  py               46     -0.130958  10 C  px        
+    30      0.123808   6 C  s                43     -0.124202  10 C  py        
+
+ Vector   11  Occ=2.000000D+00  E=-4.300643D-01
+              MO Center= -5.6D-01,  1.8D-01, -3.2D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.208256   1 C  pz               44      0.209129  10 C  pz        
+    48      0.154605  10 C  pz                9      0.152823   1 C  pz        
+    38     -0.144864   9 H  s                19     -0.141267   3 H  s         
+    14      0.133457   2 C  pz               39     -0.133215   9 H  s         
+     4      0.131771   1 C  py               21      0.132027   4 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.840994D-01
+              MO Center= -7.2D-01,  2.3D-01, -4.2D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.243914   1 C  pz               44     -0.229563  10 C  pz        
+     9      0.195156   1 C  pz               48     -0.182733  10 C  pz        
+    38      0.173240   9 H  s                19     -0.169707   3 H  s         
+    39      0.157537   9 H  s                20     -0.154129   3 H  s         
+    43     -0.154280  10 C  py               21      0.152427   4 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.692940D-01
+              MO Center=  2.8D-02, -8.2D-02,  6.9D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.244545  10 C  px                4      0.199136   1 C  py        
+    46      0.192194  10 C  px               23     -0.173129   5 H  s         
+    51      0.171979  12 H  s                24     -0.163923   5 H  s         
+    52      0.162032  12 H  s                 8      0.156926   1 C  py        
+    28     -0.151654   6 C  py                5     -0.124847   1 C  pz        
+
+ Vector   14  Occ=2.000000D+00  E=-3.653306D-01
+              MO Center= -7.1D-02,  1.6D-02, -2.7D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.231669   2 C  px               27     -0.207251   6 C  px        
+     3     -0.202871   1 C  px               42     -0.184187  10 C  px        
+    46     -0.157419  10 C  px                7     -0.156159   1 C  px        
+    16      0.145408   2 C  px               50      0.124698  11 H  s         
+    22      0.114868   4 H  s                31     -0.114175   6 C  px        
+
+ Vector   15  Occ=2.000000D+00  E=-3.338913D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.228563   2 C  py               43     -0.214518  10 C  py        
+     3     -0.200294   1 C  px               47     -0.167305  10 C  py        
+    17      0.157346   2 C  py                4     -0.155380   1 C  py        
+    12      0.155181   2 C  px                7     -0.153659   1 C  px        
+    35      0.153760   7 H  s                37     -0.153708   8 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.414038D-01
+              MO Center=  5.9D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.331919   6 C  pz               29      0.305575   6 C  pz        
+    18      0.271255   2 C  pz               14      0.263210   2 C  pz        
+    32      0.177982   6 C  py               28      0.165789   6 C  py        
+    13      0.155304   2 C  py               17      0.151477   2 C  py        
+    39      0.129513   9 H  s                20      0.128333   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.523831D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.555914   6 C  pz               18      0.519500   2 C  pz        
+    14      0.320465   2 C  pz               17      0.312339   2 C  py        
+    32     -0.303743   6 C  py               39      0.299340   9 H  s         
+    20      0.294649   3 H  s                29     -0.295799   6 C  pz        
+    22     -0.229752   4 H  s                50     -0.215057  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.199563D-01
+              MO Center= -2.1D-01,  5.1D-02, -1.2D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.253325   1 C  s                45      1.227082  10 C  s         
+    52     -0.692289  12 H  s                24     -0.668864   5 H  s         
+    22     -0.652816   4 H  s                30      0.652245   6 C  s         
+    50     -0.638827  11 H  s                20     -0.627315   3 H  s         
+    39     -0.610942   9 H  s                37     -0.545192   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.584549D-01
+              MO Center= -1.1D-01,  2.5D-01, -1.5D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.858954  12 H  s                46      0.813839  10 C  px        
+    24     -0.721284   5 H  s                50      0.711381  11 H  s         
+    22      0.671429   4 H  s                39      0.639015   9 H  s         
+    37     -0.588460   8 H  s                20      0.544714   3 H  s         
+     8     -0.486730   1 C  py                7      0.450272   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.666164D-01
+              MO Center=  4.6D-01, -5.8D-01,  4.1D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.052249   7 H  s                37     -0.846273   8 H  s         
+    32      0.674104   6 C  py               24      0.607875   5 H  s         
+     6      0.560589   1 C  s                45     -0.557804  10 C  s         
+     8      0.545868   1 C  py               22     -0.452342   4 H  s         
+    20     -0.427086   3 H  s                50      0.395531  11 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.835665D-01
+              MO Center= -6.0D-01,  3.9D-02, -2.9D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.690003   1 C  s                45     -1.561618  10 C  s         
+    24     -0.906143   5 H  s                20     -0.810075   3 H  s         
+    39      0.791402   9 H  s                52      0.739941  12 H  s         
+    50      0.701252  11 H  s                22     -0.680923   4 H  s         
+    37      0.300632   8 H  s                 7     -0.286864   1 C  px        
+
+ Vector   22  Occ=0.000000D+00  E= 1.904876D-01
+              MO Center=  5.5D-01, -3.1D-01,  1.7D-02, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.441778   6 C  s                37     -0.887844   8 H  s         
+    35     -0.870813   7 H  s                45     -0.828191  10 C  s         
+    39      0.761352   9 H  s                52      0.597748  12 H  s         
+    24      0.543298   5 H  s                20      0.525946   3 H  s         
+     6     -0.506969   1 C  s                22     -0.506718   4 H  s         
+
+ Vector   23  Occ=0.000000D+00  E= 2.000438D-01
+              MO Center= -4.2D-01, -2.6D-01,  1.0D-01, r^2= 5.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.099423   6 C  s                20     -0.936417   3 H  s         
+    22      0.897786   4 H  s                 9     -0.890681   1 C  pz        
+    35     -0.699603   7 H  s                50      0.654584  11 H  s         
+    37     -0.543057   8 H  s                48     -0.537538  10 C  pz        
+    39     -0.492716   9 H  s                45     -0.493666  10 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.046833D-01
+              MO Center= -7.0D-01,  5.6D-01, -5.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50     -1.111181  11 H  s                39      1.069909   9 H  s         
+    20     -0.874121   3 H  s                48      0.843634  10 C  pz        
+    22      0.834180   4 H  s                 9     -0.681283   1 C  pz        
+    47      0.597776  10 C  py                8     -0.388915   1 C  py        
+    30     -0.265169   6 C  s                35      0.224458   7 H  s         
+
+ Vector   25  Occ=0.000000D+00  E= 2.349884D-01
+              MO Center=  2.6D-01, -4.7D-02,  1.1D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.088237  12 H  s                24      1.004264   5 H  s         
+    46      0.871593  10 C  px               37      0.767942   8 H  s         
+    35     -0.695838   7 H  s                 8      0.637653   1 C  py        
+    22     -0.606459   4 H  s                50      0.536385  11 H  s         
+     7     -0.474564   1 C  px               32     -0.470301   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.495205D-01
+              MO Center= -2.5D-01, -7.2D-03, -1.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.845741   2 C  s                 6     -1.141989   1 C  s         
+    45     -1.034650  10 C  s                 7     -0.951515   1 C  px        
+    47      0.908680  10 C  py               30     -0.695921   6 C  s         
+    16     -0.601743   2 C  px                8     -0.563094   1 C  py        
+    48     -0.505904  10 C  pz               18     -0.341620   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.449488D-01
+              MO Center=  2.7D-01, -1.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.795355   2 C  py                7      1.295650   1 C  px        
+    16      1.267076   2 C  px               32     -1.151683   6 C  py        
+    37      1.124662   8 H  s                 6      1.115365   1 C  s         
+    45     -1.108647  10 C  s                47      1.113199  10 C  py        
+    35     -1.082867   7 H  s                18     -0.796774   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.344692D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.866839   6 C  s                16     -2.588291   2 C  px        
+    31     -2.396281   6 C  px               15     -2.322332   2 C  s         
+    17      1.200827   2 C  py               18     -1.194058   2 C  pz        
+    32      1.189818   6 C  py               33     -1.071659   6 C  pz        
+     8     -0.853212   1 C  py               46      0.810913  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.493412D-01
+              MO Center= -3.7D-01,  7.5D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.605741  10 C  px                8      0.561699   1 C  py        
+    42      0.461623  10 C  px                4     -0.441087   1 C  py        
+     9     -0.377106   1 C  pz               23      0.370890   5 H  s         
+    51      0.353709  12 H  s                27     -0.314978   6 C  px        
+    47     -0.278860  10 C  py                5      0.273402   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.910295D-01
+              MO Center= -2.0D-01, -3.6D-01,  1.0D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.001738   1 C  px                3     -0.648080   1 C  px        
+    32     -0.613791   6 C  py               47      0.486553  10 C  py        
+    16      0.468355   2 C  px               46     -0.449286  10 C  px        
+    31     -0.408531   6 C  px               48     -0.375230  10 C  pz        
+    43     -0.325680  10 C  py               34     -0.311108   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.005656D-01
+              MO Center=  3.1D-01, -1.5D-01,  6.2D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.687144  10 C  py               29     -0.578572   6 C  pz        
+     9      0.558123   1 C  pz               33      0.484255   6 C  pz        
+    14     -0.406235   2 C  pz               16     -0.408091   2 C  px        
+    43     -0.393539  10 C  py                7     -0.317049   1 C  px        
+    17      0.289978   2 C  py               13     -0.275236   2 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.117395D-01
+              MO Center=  1.1D-01,  2.0D-01, -5.0D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.750765  10 C  py               16     -0.731605   2 C  px        
+    48     -0.681108  10 C  pz               15      0.675967   2 C  s         
+     8     -0.607726   1 C  py                7     -0.542560   1 C  px        
+    43     -0.504137  10 C  py               44      0.456757  10 C  pz        
+    18     -0.453838   2 C  pz               30      0.443707   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.677037D-01
+              MO Center= -3.9D-01,  1.0D-01, -1.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.883616  10 C  pz                9      0.866510   1 C  pz        
+     8      0.555522   1 C  py               44      0.533607  10 C  pz        
+     5     -0.507476   1 C  pz               47     -0.492471  10 C  py        
+    19      0.342112   3 H  s                38     -0.343541   9 H  s         
+     4     -0.337258   1 C  py               21     -0.304093   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.115330D-01
+              MO Center=  7.0D-01, -3.8D-01,  3.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.812875   6 C  pz               29     -0.714964   6 C  pz        
+    32      0.494619   6 C  py               28     -0.439344   6 C  py        
+    17     -0.372563   2 C  py               14      0.361656   2 C  pz        
+    18     -0.347921   2 C  pz               16      0.313109   2 C  px        
+    48     -0.288644  10 C  pz                9     -0.261253   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.403301D-01
+              MO Center=  1.1D-01, -1.9D-01,  1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.032032   2 C  py               47      0.785053  10 C  py        
+    13     -0.646158   2 C  py                7      0.634229   1 C  px        
+    16      0.583305   2 C  px               48     -0.494991  10 C  pz        
+     8      0.464232   1 C  py               34      0.439042   7 H  s         
+    18     -0.432515   2 C  pz               23      0.380488   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.504084D-01
+              MO Center=  1.1D+00, -6.2D-01,  5.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.668729   8 H  s                31      0.643421   6 C  px        
+     7      0.565734   1 C  px               34     -0.536123   7 H  s         
+    12     -0.518068   2 C  px               30      0.492276   6 C  s         
+    27     -0.462261   6 C  px               46      0.348185  10 C  px        
+    16      0.331188   2 C  px               33      0.309265   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.965287D-01
+              MO Center= -7.0D-02, -4.5D-03,  2.7D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.458060   2 C  px               18      1.411867   2 C  pz        
+    30     -1.239466   6 C  s                 9     -1.026917   1 C  pz        
+    46     -0.875868  10 C  px                6      0.732351   1 C  s         
+    45      0.718568  10 C  s                48     -0.682330  10 C  pz        
+    24      0.531926   5 H  s                52      0.520684  12 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.343100D-01
+              MO Center= -1.4D-01, -6.5D-03, -1.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.099630   1 C  py               16      1.098369   2 C  px        
+    17     -0.985610   2 C  py               48      0.987048  10 C  pz        
+    46     -0.843549  10 C  px                9      0.819921   1 C  pz        
+    30     -0.759424   6 C  s                47      0.709588  10 C  py        
+    18     -0.697427   2 C  pz               50     -0.696703  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.729869D-01
+              MO Center= -5.6D-01,  1.6D-01, -3.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.964168   2 C  px               30     -0.783625   6 C  s         
+    18      0.556084   2 C  pz               38      0.499562   9 H  s         
+    19      0.495936   3 H  s                21      0.482100   4 H  s         
+    46     -0.483442  10 C  px               49      0.480062  11 H  s         
+     8      0.473694   1 C  py               17     -0.465159   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.942717D-01
+              MO Center=  1.3D-01, -1.1D-01,  1.2D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.315407  10 C  px               17     -1.047879   2 C  py        
+     8      0.893937   1 C  py               16     -0.786443   2 C  px        
+    52     -0.790239  12 H  s                24      0.770773   5 H  s         
+     9     -0.757943   1 C  pz                6     -0.716638   1 C  s         
+    35      0.708663   7 H  s                37     -0.702124   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042355D+00
+              MO Center= -6.1D-01,  1.8D-01, -3.9D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.731533   3 H  s                18      0.692742   2 C  pz        
+    39      0.644227   9 H  s                50     -0.619127  11 H  s         
+    19     -0.584377   3 H  s                38     -0.570824   9 H  s         
+    49      0.525889  11 H  s                21      0.512141   4 H  s         
+    22     -0.502922   4 H  s                33     -0.407932   6 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053153D+00
+              MO Center=  7.9D-01, -5.1D-01,  4.7D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.430649   6 C  py               35      1.285454   7 H  s         
+    37     -1.232563   8 H  s                31      0.863481   6 C  px        
+    46     -0.770709  10 C  px               28     -0.713985   6 C  py        
+    22      0.646075   4 H  s                 8     -0.581653   1 C  py        
+    33     -0.574079   6 C  pz               52      0.525451  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077920D+00
+              MO Center= -8.8D-01,  2.8D-01, -6.8D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.033269   9 H  s                20      1.022940   3 H  s         
+    50      0.870874  11 H  s                22     -0.849871   4 H  s         
+    38      0.652643   9 H  s                19     -0.625157   3 H  s         
+     9      0.573501   1 C  pz               48     -0.534607  10 C  pz        
+    49     -0.506785  11 H  s                21      0.496772   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.088231D+00
+              MO Center= -2.0D-01, -2.3D-01,  1.6D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.833973   5 H  s                51     -0.682783  12 H  s         
+    24     -0.650792   5 H  s                32     -0.617445   6 C  py        
+    31     -0.491739   6 C  px               17     -0.473751   2 C  py        
+    52      0.469360  12 H  s                46      0.459312  10 C  px        
+     7     -0.418161   1 C  px               16     -0.414372   2 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.111351D+00
+              MO Center=  4.1D-01, -7.2D-02,  1.1D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.936292  12 H  s                24      0.905152   5 H  s         
+    51     -0.808863  12 H  s                23     -0.684992   5 H  s         
+    31      0.677836   6 C  px               37     -0.665588   8 H  s         
+    35     -0.612119   7 H  s                27     -0.417690   6 C  px        
+    30      0.398806   6 C  s                 6     -0.387958   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.147262D+00
+              MO Center= -6.6D-01,  3.6D-01, -3.9D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.866494  12 H  s                47      0.807854  10 C  py        
+     8      0.790143   1 C  py               24      0.740835   5 H  s         
+    46      0.620589  10 C  px               45      0.585423  10 C  s         
+     6     -0.537146   1 C  s                50     -0.536407  11 H  s         
+    21     -0.506356   4 H  s                49      0.506449  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167496D+00
+              MO Center=  2.0D-01, -1.8D-01,  1.7D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.736247   2 C  px               30     -1.660800   6 C  s         
+    31      1.386248   6 C  px               17     -1.363641   2 C  py        
+    18      1.291537   2 C  pz               15      0.715220   2 C  s         
+    35     -0.709829   7 H  s                37     -0.703950   8 H  s         
+    45      0.692181  10 C  s                 6      0.687432   1 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.424701D+00
+              MO Center=  4.9D-01, -3.2D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.296261   6 C  s                26     -1.250945   6 C  s         
+    11     -0.929788   2 C  s                15      0.901229   2 C  s         
+    16     -0.812782   2 C  px               37     -0.620141   8 H  s         
+    35     -0.594246   7 H  s                41     -0.543696  10 C  s         
+     2     -0.538919   1 C  s                45      0.535350  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.509706D+00
+              MO Center=  6.3D-01, -4.2D-01,  3.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.079693   2 C  py               32     -2.219419   6 C  py        
+    16      2.195036   2 C  px               45     -1.458957  10 C  s         
+    31     -1.393204   6 C  px               18     -1.334712   2 C  pz        
+     6      1.324900   1 C  s                33      0.989378   6 C  pz        
+     7      0.846271   1 C  px               35     -0.778096   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.743122D+00
+              MO Center=  4.6D-01, -2.5D-01,  1.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.709847   6 C  s                 6     -1.995372   1 C  s         
+    45     -1.834790  10 C  s                15     -1.774920   2 C  s         
+    16     -1.764697   2 C  px               26     -1.305904   6 C  s         
+    41      0.966840  10 C  s                 2      0.928283   1 C  s         
+    31     -0.885022   6 C  px               11      0.711896   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.910188D+00
+              MO Center=  5.1D-02, -6.5D-02,  2.8D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.940920   2 C  s                45     -2.771796  10 C  s         
+     6     -2.582891   1 C  s                30     -2.186126   6 C  s         
+    11     -1.627656   2 C  s                41      0.982960  10 C  s         
+     2      0.916821   1 C  s                 7     -0.594864   1 C  px        
+    31      0.567249   6 C  px               52      0.494290  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034129D+00
+              MO Center= -5.5D-01,  1.3D-01, -2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.114414   1 C  s                45     -3.938006  10 C  s         
+    17      2.169595   2 C  py               16      1.603886   2 C  px        
+     2     -1.522806   1 C  s                41      1.463394  10 C  s         
+    18     -0.940800   2 C  pz               32     -0.857330   6 C  py        
+     7      0.757416   1 C  px               47      0.703318  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16143794 y =  -0.23392821 z =   0.09585991
+
+ moments of inertia (a.u.)
+ ------------------
+         214.600286939501         -22.210591200660         -23.200239461208
+         -22.210591200660         251.439573789547          78.415489775698
+         -23.200239461208          78.415489775698         341.962358139175
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.156418     -2.092581     -2.092581      4.028745
+     1   0 1 0      0.054761      3.510878      3.510878     -6.966995
+     1   0 0 1     -0.121670     -1.201003     -1.201003      2.280336
+
+     2   2 0 0    -19.089811    -71.288878    -71.288878    123.487945
+     2   1 1 0      0.255325     -6.835281     -6.835281     13.925887
+     2   1 0 1      0.138747     -7.032839     -7.032839     14.204425
+     2   0 2 0    -19.370688    -60.828159    -60.828159    102.285630
+     2   0 1 1     -0.781546     24.604351     24.604351    -49.990248
+     2   0 0 2    -20.449341    -31.795535    -31.795535     43.141729
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.256030  -1.553520   0.368038   -0.000146   0.000399   0.000340
+   2 C       0.312969  -0.297041   0.234128   -0.000554   0.000220   0.001247
+   3 H      -2.875070  -2.038039  -1.552830    0.001202   0.000869   0.000071
+   4 H      -3.678306  -0.265237   1.157467   -0.000829   0.000036  -0.000741
+   5 H      -2.211273  -3.280243   1.501671   -0.000168   0.000182  -0.000287
+   6 C       2.415289  -1.316028   1.184106   -0.000407   0.000025   0.000659
+   7 H       2.437332  -3.122070   2.158933    0.001689  -0.000896  -0.000638
+   8 H       4.227476  -0.383591   0.947831   -0.000626   0.000112  -0.001304
+   9 H      -0.069820   1.725817  -3.255214    0.000458  -0.001286   0.000871
+  10 C       0.366058   2.143061  -1.269566   -0.000266  -0.000291   0.000598
+  11 H      -1.054389   3.493820  -0.593361    0.000289   0.000733  -0.000952
+  12 H       2.223077   3.043714  -1.184395   -0.000641  -0.000102   0.000136
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ neb: finished bead                     5
+ neb: final energy  -156.37265811508038     
+ neb: running bead                     6
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:    132.6
+   Time prior to 1st pass:    132.6
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3728556421 -2.76D+02  3.21D-06  7.21D-09   132.7
+ d= 0,ls=0.0,diis     2   -156.3728556398  2.36D-09  2.07D-06  2.51D-08   132.7
+
+
+         Total DFT energy =     -156.372855639785
+      One electron energy =     -444.602335273056
+           Coulomb energy =      193.566635202131
+    Exchange-Corr. energy =      -24.589417026130
+ Nuclear repulsion energy =      119.252261457269
+
+ Numeric. integr. density =       31.999994089674
+
+     Total iterative time =      0.1s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.013015D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.2D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985529   2 C  s                11      0.109953   2 C  s         
+    15     -0.094791   2 C  s                30      0.032908   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011308D+01
+              MO Center= -9.8D-01, -5.2D-01,  5.8D-02, r^2= 8.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.906503   1 C  s                40     -0.389072  10 C  s         
+     2      0.104361   1 C  s                 6     -0.090099   1 C  s         
+    41     -0.046480  10 C  s                45      0.044512  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011237D+01
+              MO Center= -2.1D-02,  8.3D-01, -5.4D-01, r^2= 8.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.906015  10 C  s                 1      0.387980   1 C  s         
+    41      0.102450  10 C  s                45     -0.083213  10 C  s         
+     2      0.042197   1 C  s                 6     -0.030160   1 C  s         
+    10      0.025515   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010177D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985086   6 C  s                26      0.106422   6 C  s         
+    30     -0.080850   6 C  s                15      0.025123   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.029262D-01
+              MO Center=  1.1D-01, -1.3D-01,  5.8D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.333244   2 C  s                 6      0.240591   1 C  s         
+    45      0.238993  10 C  s                30      0.198362   6 C  s         
+    11      0.171584   2 C  s                10     -0.161969   2 C  s         
+    26      0.113149   6 C  s                25     -0.102490   6 C  s         
+     1     -0.099661   1 C  s                40     -0.100094  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.900900D-01
+              MO Center= -5.1D-01,  3.8D-02, -1.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.483917   1 C  s                45     -0.437666  10 C  s         
+     1     -0.158634   1 C  s                 2      0.150044   1 C  s         
+    40      0.143282  10 C  s                41     -0.135157  10 C  s         
+    13     -0.102879   2 C  py               23      0.096454   5 H  s         
+    12     -0.090352   2 C  px               19      0.089847   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.787260D-01
+              MO Center=  4.5D-01, -1.7D-01,  1.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.416077   6 C  s                45     -0.328252  10 C  s         
+     6     -0.252303   1 C  s                26      0.172599   6 C  s         
+    25     -0.163687   6 C  s                12      0.156218   2 C  px        
+    40      0.107145  10 C  s                41     -0.102795  10 C  s         
+    34      0.095312   7 H  s                36      0.093938   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.207674D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.463802   2 C  s                30     -0.282936   6 C  s         
+     6     -0.188337   1 C  s                45     -0.184354  10 C  s         
+    27     -0.178540   6 C  px                3      0.140504   1 C  px        
+    43     -0.139581  10 C  py               11      0.138753   2 C  s         
+    10     -0.134489   2 C  s                34     -0.127925   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.513596D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.220991   6 C  py                3     -0.174749   1 C  px        
+    13      0.155464   2 C  py               34     -0.150233   7 H  s         
+    32      0.142627   6 C  py               36      0.136500   8 H  s         
+    27      0.129176   6 C  px               12      0.128072   2 C  px        
+    42      0.128002  10 C  px               35     -0.120798   7 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.438713D-01
+              MO Center=  1.4D-01, -2.0D-01,  1.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.198338   1 C  py               27      0.192719   6 C  px        
+    12     -0.182128   2 C  px               42     -0.180332  10 C  px        
+    23     -0.155613   5 H  s                51     -0.145105  12 H  s         
+     8      0.142169   1 C  py               46     -0.132633  10 C  px        
+    30      0.123946   6 C  s                43     -0.122138  10 C  py        
+
+ Vector   11  Occ=2.000000D+00  E=-4.298940D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.1D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.210308   1 C  pz               44      0.209229  10 C  pz        
+     9      0.154484   1 C  pz               48      0.154712  10 C  pz        
+    38     -0.142479   9 H  s                19     -0.141136   3 H  s         
+    14      0.134014   2 C  pz               21      0.133347   4 H  s         
+     4      0.130738   1 C  py               20     -0.130807   3 H  s         
+
+ Vector   12  Occ=2.000000D+00  E=-3.839780D-01
+              MO Center= -7.2D-01,  2.4D-01, -4.2D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.241383   1 C  pz               44     -0.232505  10 C  pz        
+     9      0.193138   1 C  pz               48     -0.185333  10 C  pz        
+    38      0.171891   9 H  s                19     -0.167243   3 H  s         
+    39      0.156598   9 H  s                21      0.154568   4 H  s         
+    20     -0.151797   3 H  s                43     -0.151384  10 C  py        
+
+ Vector   13  Occ=2.000000D+00  E=-3.693001D-01
+              MO Center=  5.9D-02, -5.6D-02,  4.6D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.249010  10 C  px                4      0.196295   1 C  py        
+    46      0.196053  10 C  px               51      0.175528  12 H  s         
+    23     -0.170643   5 H  s                52      0.165373  12 H  s         
+    24     -0.161521   5 H  s                 8      0.154442   1 C  py        
+    28     -0.155029   6 C  py                5     -0.123923   1 C  pz        
+
+ Vector   14  Occ=2.000000D+00  E=-3.653538D-01
+              MO Center= -9.5D-02, -2.9D-02, -1.8D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.230307   2 C  px               27     -0.209051   6 C  px        
+     3     -0.204430   1 C  px               42     -0.177299  10 C  px        
+     7     -0.157497   1 C  px               46     -0.152005  10 C  px        
+    16      0.144757   2 C  px               50      0.119789  11 H  s         
+    22      0.115079   4 H  s                31     -0.115318   6 C  px        
+
+ Vector   15  Occ=2.000000D+00  E=-3.339626D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.227691   2 C  py               43     -0.216139  10 C  py        
+     3     -0.201957   1 C  px               47     -0.168770  10 C  py        
+    12      0.156493   2 C  px               17      0.156781   2 C  py        
+     7     -0.154935   1 C  px                4     -0.153877   1 C  py        
+    35      0.153333   7 H  s                37     -0.153894   8 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.415115D-01
+              MO Center=  5.9D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.330147   6 C  pz               29      0.304095   6 C  pz        
+    18      0.269626   2 C  pz               14      0.262836   2 C  pz        
+    32      0.180062   6 C  py               28      0.167308   6 C  py        
+    13      0.155946   2 C  py               17      0.152892   2 C  py        
+    39      0.128658   9 H  s                20      0.127784   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.530023D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.554076   6 C  pz               18      0.520123   2 C  pz        
+    14      0.319927   2 C  pz               17      0.312508   2 C  py        
+    32     -0.306562   6 C  py               29     -0.295468   6 C  pz        
+    39      0.292289   9 H  s                20      0.286927   3 H  s         
+    22     -0.236823   4 H  s                50     -0.224704  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.199503D-01
+              MO Center= -2.0D-01,  4.5D-02, -1.2D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.250360   1 C  s                45      1.228343  10 C  s         
+    52     -0.694307  12 H  s                24     -0.672211   5 H  s         
+    30      0.655589   6 C  s                22     -0.647229   4 H  s         
+    50     -0.635141  11 H  s                20     -0.627189   3 H  s         
+    39     -0.612171   9 H  s                37     -0.543548   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.582914D-01
+              MO Center= -1.2D-01,  2.3D-01, -1.6D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.850675  12 H  s                46      0.815150  10 C  px        
+    24     -0.723399   5 H  s                50      0.705541  11 H  s         
+    22      0.662245   4 H  s                39      0.650246   9 H  s         
+    37     -0.580356   8 H  s                20      0.563880   3 H  s         
+     8     -0.489582   1 C  py                7      0.448490   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.664285D-01
+              MO Center=  4.7D-01, -5.7D-01,  4.0D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.043399   7 H  s                37     -0.857232   8 H  s         
+    32      0.671614   6 C  py               24      0.601474   5 H  s         
+     6      0.561460   1 C  s                45     -0.560543  10 C  s         
+     8      0.542911   1 C  py               22     -0.446080   4 H  s         
+    20     -0.430403   3 H  s                50      0.379908  11 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.835252D-01
+              MO Center= -6.0D-01,  6.0D-02, -2.9D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.683353   1 C  s                45     -1.572369  10 C  s         
+    24     -0.898228   5 H  s                20     -0.794184   3 H  s         
+    39      0.786971   9 H  s                52      0.751226  12 H  s         
+    50      0.707343  11 H  s                22     -0.697386   4 H  s         
+     7     -0.293279   1 C  px               37      0.292814   8 H  s         
+
+ Vector   22  Occ=0.000000D+00  E= 1.914945D-01
+              MO Center=  6.1D-01, -3.6D-01,  7.9D-02, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.498692   6 C  s                35     -0.907642   7 H  s         
+    37     -0.902987   8 H  s                45     -0.819086  10 C  s         
+    39      0.711196   9 H  s                52      0.613396  12 H  s         
+    24      0.570088   5 H  s                 6     -0.546414   1 C  s         
+    20      0.508413   3 H  s                22     -0.475115   4 H  s         
+
+ Vector   23  Occ=0.000000D+00  E= 1.993806D-01
+              MO Center= -4.2D-01, -1.5D-01,  4.9D-02, r^2= 5.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.045235   6 C  s                20     -0.906348   3 H  s         
+    22      0.882521   4 H  s                 9     -0.867597   1 C  pz        
+    50      0.728134  11 H  s                35     -0.662401   7 H  s         
+    48     -0.600089  10 C  pz               39     -0.573164   9 H  s         
+    37     -0.525185   8 H  s                45     -0.475861  10 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.044239D-01
+              MO Center= -7.8D-01,  5.1D-01, -5.4D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50     -1.083157  11 H  s                39      1.050803   9 H  s         
+    20     -0.911069   3 H  s                22      0.882512   4 H  s         
+    48      0.829998  10 C  pz                9     -0.717274   1 C  pz        
+    47      0.570893  10 C  py                8     -0.415690   1 C  py        
+    44      0.213079  10 C  pz               46     -0.200431  10 C  px        
+
+ Vector   25  Occ=0.000000D+00  E= 2.351249D-01
+              MO Center=  2.6D-01, -6.6D-02,  1.0D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.088950  12 H  s                24      1.010046   5 H  s         
+    46      0.878264  10 C  px               37      0.771693   8 H  s         
+    35     -0.696128   7 H  s                 8      0.622474   1 C  py        
+    22     -0.583163   4 H  s                50      0.527364  11 H  s         
+     7     -0.491525   1 C  px               32     -0.474433   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.492251D-01
+              MO Center= -2.5D-01, -2.5D-03, -1.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.844996   2 C  s                 6     -1.138522   1 C  s         
+    45     -1.041442  10 C  s                 7     -0.939648   1 C  px        
+    47      0.912618  10 C  py               30     -0.689507   6 C  s         
+    16     -0.602893   2 C  px                8     -0.575428   1 C  py        
+    48     -0.513865  10 C  pz               18     -0.331186   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.448325D-01
+              MO Center=  2.7D-01, -1.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.797631   2 C  py                7      1.297415   1 C  px        
+    16      1.264610   2 C  px               32     -1.149202   6 C  py        
+     6      1.117171   1 C  s                37      1.121233   8 H  s         
+    45     -1.107542  10 C  s                47      1.112074  10 C  py        
+    35     -1.085452   7 H  s                18     -0.797935   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.351152D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.862380   6 C  s                16     -2.580444   2 C  px        
+    31     -2.393588   6 C  px               15     -2.324106   2 C  s         
+    18     -1.206034   2 C  pz               17      1.198646   2 C  py        
+    32      1.178968   6 C  py               33     -1.094203   6 C  pz        
+     8     -0.850855   1 C  py               46      0.811604  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.492137D-01
+              MO Center= -3.7D-01,  7.7D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.611933  10 C  px                8      0.565973   1 C  py        
+    42      0.464703  10 C  px                4     -0.443312   1 C  py        
+     9     -0.373856   1 C  pz               23      0.369873   5 H  s         
+    51      0.355022  12 H  s                27     -0.310959   6 C  px        
+     5      0.272517   1 C  pz               47     -0.272568  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.913853D-01
+              MO Center= -1.7D-01, -3.2D-01,  8.7D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.981805   1 C  px                3     -0.633683   1 C  px        
+    32     -0.612250   6 C  py               47      0.522934  10 C  py        
+    46     -0.440288  10 C  px               16      0.435454   2 C  px        
+    31     -0.410334   6 C  px               48     -0.384321  10 C  pz        
+    43     -0.347226  10 C  py               34     -0.312698   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.010036D-01
+              MO Center=  3.1D-01, -2.0D-01,  9.0D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.619356  10 C  py               29     -0.578265   6 C  pz        
+     9      0.552402   1 C  pz               33      0.483561   6 C  pz        
+    14     -0.422519   2 C  pz               16     -0.362225   2 C  px        
+    43     -0.353790  10 C  py                7     -0.315301   1 C  px        
+    48      0.288705  10 C  pz               13     -0.282622   2 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.110216D-01
+              MO Center=  8.0D-02,  1.9D-01, -6.8D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.783050  10 C  py               16      0.768093   2 C  px        
+    15     -0.692442   2 C  s                48      0.662300  10 C  pz        
+     8      0.607667   1 C  py                7      0.580294   1 C  px        
+    43      0.520203  10 C  py               18      0.462635   2 C  pz        
+    30     -0.463081   6 C  s                44     -0.444929  10 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.677033D-01
+              MO Center= -3.8D-01,  9.1D-02, -1.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.880808  10 C  pz                9      0.875379   1 C  pz        
+     8      0.548745   1 C  py               44      0.527859  10 C  pz        
+     5     -0.511473   1 C  pz               47     -0.495997  10 C  py        
+    19      0.338502   3 H  s                38     -0.338908   9 H  s         
+     4     -0.331562   1 C  py               21     -0.308170   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.119407D-01
+              MO Center=  7.1D-01, -3.9D-01,  3.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.821059   6 C  pz               29     -0.718977   6 C  pz        
+    32      0.494950   6 C  py               28     -0.437176   6 C  py        
+    18     -0.386682   2 C  pz               14      0.377372   2 C  pz        
+    17     -0.355696   2 C  py               16      0.273056   2 C  px        
+    48     -0.262289  10 C  pz               13      0.257254   2 C  py        
+
+ Vector   35  Occ=0.000000D+00  E= 8.406363D-01
+              MO Center=  9.0D-02, -1.8D-01,  9.4D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.037462   2 C  py               47      0.793625  10 C  py        
+     7      0.645956   1 C  px               13     -0.644160   2 C  py        
+    16      0.588340   2 C  px               48     -0.486520  10 C  pz        
+     8      0.468540   1 C  py               18     -0.447844   2 C  pz        
+    34      0.425834   7 H  s                23      0.384218   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.501060D-01
+              MO Center=  1.2D+00, -6.3D-01,  5.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.671845   8 H  s                31      0.651931   6 C  px        
+     7      0.551907   1 C  px               34     -0.547154   7 H  s         
+    12     -0.509510   2 C  px               30      0.493670   6 C  s         
+    27     -0.465237   6 C  px               46      0.345008  10 C  px        
+    16      0.317025   2 C  px               33      0.306364   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.983515D-01
+              MO Center= -8.1D-02,  7.5D-03,  3.5D-03, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.563138   2 C  px               18      1.337910   2 C  pz        
+    30     -1.317406   6 C  s                 9     -0.977689   1 C  pz        
+    46     -0.951936  10 C  px                6      0.762979   1 C  s         
+    45      0.737860  10 C  s                48     -0.636188  10 C  pz        
+     8      0.570065   1 C  py               24      0.556826   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.327467D-01
+              MO Center= -1.4D-01, -1.3D-02, -1.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.045463   1 C  py               48      1.046252  10 C  pz        
+    16      0.972001   2 C  px               17     -0.959572   2 C  py        
+     9      0.903884   1 C  pz               18     -0.811219   2 C  pz        
+    46     -0.757614  10 C  px               47      0.723107  10 C  py        
+    50     -0.674990  11 H  s                22     -0.666217   4 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.727791D-01
+              MO Center= -5.6D-01,  1.7D-01, -3.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.961599   2 C  px               30     -0.777731   6 C  s         
+    18      0.537377   2 C  pz               38      0.499570   9 H  s         
+    19      0.494020   3 H  s                46     -0.487480  10 C  px        
+    21      0.483621   4 H  s                49      0.483532  11 H  s         
+     8      0.467649   1 C  py               17     -0.464670   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.940264D-01
+              MO Center=  1.2D-01, -1.2D-01,  2.0D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.315241  10 C  px               17     -1.049222   2 C  py        
+     8      0.908286   1 C  py               52     -0.781963  12 H  s         
+    16     -0.774583   2 C  px               24      0.771911   5 H  s         
+     9     -0.745070   1 C  pz                6     -0.712398   1 C  s         
+    35      0.707999   7 H  s                37     -0.702249   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042701D+00
+              MO Center= -6.6D-01,  2.0D-01, -4.0D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.721138   3 H  s                18      0.691433   2 C  pz        
+    39      0.646396   9 H  s                50     -0.626201  11 H  s         
+    19     -0.584193   3 H  s                38     -0.572879   9 H  s         
+    22     -0.540774   4 H  s                49      0.535085  11 H  s         
+    21      0.527536   4 H  s                33     -0.387572   6 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.052997D+00
+              MO Center=  8.4D-01, -5.2D-01,  4.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.444971   6 C  py               35      1.298997   7 H  s         
+    37     -1.255030   8 H  s                31      0.892277   6 C  px        
+    46     -0.768233  10 C  px               28     -0.720659   6 C  py        
+    22      0.597319   4 H  s                33     -0.593183   6 C  pz        
+     8     -0.578231   1 C  py               24     -0.510933   5 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077696D+00
+              MO Center= -9.2D-01,  3.1D-01, -6.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.017004   3 H  s                39     -1.021035   9 H  s         
+    50      0.891877  11 H  s                22     -0.875151   4 H  s         
+    38      0.640395   9 H  s                19     -0.621593   3 H  s         
+     9      0.580660   1 C  pz               48     -0.547992  10 C  pz        
+    49     -0.524564  11 H  s                21      0.516160   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.087678D+00
+              MO Center= -1.7D-01, -2.0D-01,  1.2D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.823338   5 H  s                51     -0.706978  12 H  s         
+    24     -0.642135   5 H  s                32     -0.604273   6 C  py        
+    52      0.503021  12 H  s                17     -0.484081   2 C  py        
+    31     -0.471453   6 C  px               46      0.450022  10 C  px        
+    16     -0.413143   2 C  px                7     -0.409757   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110813D+00
+              MO Center=  3.9D-01, -1.1D-01,  1.2D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.942598  12 H  s                24      0.914472   5 H  s         
+    51     -0.800776  12 H  s                23     -0.703319   5 H  s         
+    31      0.681575   6 C  px               37     -0.665064   8 H  s         
+    35     -0.606309   7 H  s                27     -0.418380   6 C  px        
+    30      0.390273   6 C  s                 6     -0.371534   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.146765D+00
+              MO Center= -6.7D-01,  3.4D-01, -3.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.860920  12 H  s                 8      0.799012   1 C  py        
+    47      0.786447  10 C  py               24      0.750802   5 H  s         
+    46      0.630771  10 C  px               45      0.587402  10 C  s         
+     6     -0.539321   1 C  s                50     -0.519314  11 H  s         
+    21     -0.505212   4 H  s                49      0.501407  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167493D+00
+              MO Center=  2.2D-01, -1.9D-01,  1.7D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.739027   2 C  px               30     -1.660222   6 C  s         
+    31      1.388288   6 C  px               17     -1.355117   2 C  py        
+    18      1.307753   2 C  pz               15      0.716971   2 C  s         
+    35     -0.713575   7 H  s                37     -0.711407   8 H  s         
+     6      0.691189   1 C  s                45      0.688262  10 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.424189D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.293729   6 C  s                26     -1.249572   6 C  s         
+    11     -0.930692   2 C  s                15      0.903005   2 C  s         
+    16     -0.809707   2 C  px               37     -0.617790   8 H  s         
+    35     -0.595397   7 H  s                41     -0.543744  10 C  s         
+     2     -0.539177   1 C  s                45      0.530395  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.510640D+00
+              MO Center=  6.4D-01, -4.2D-01,  3.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.082590   2 C  py               32     -2.211206   6 C  py        
+    16      2.190879   2 C  px               45     -1.439327  10 C  s         
+    31     -1.406100   6 C  px               18     -1.340721   2 C  pz        
+     6      1.331094   1 C  s                33      0.986154   6 C  pz        
+     7      0.853679   1 C  px               35     -0.771141   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742324D+00
+              MO Center=  4.6D-01, -2.6D-01,  1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.716487   6 C  s                 6     -1.976289   1 C  s         
+    45     -1.847379  10 C  s                15     -1.779474   2 C  s         
+    16     -1.746563   2 C  px               26     -1.308209   6 C  s         
+    41      0.964021  10 C  s                 2      0.927616   1 C  s         
+    31     -0.897099   6 C  px               11      0.713416   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.910952D+00
+              MO Center=  4.7D-02, -7.3D-02,  2.4D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.938344   2 C  s                45     -2.753084  10 C  s         
+     6     -2.606530   1 C  s                30     -2.184564   6 C  s         
+    11     -1.625820   2 C  s                41      0.976907  10 C  s         
+     2      0.927625   1 C  s                 7     -0.598625   1 C  px        
+    31      0.569299   6 C  px               52      0.497425  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034609D+00
+              MO Center= -5.4D-01,  1.4D-01, -2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.105843   1 C  s                45     -3.960884  10 C  s         
+    17      2.186353   2 C  py               16      1.605441   2 C  px        
+     2     -1.516935   1 C  s                41      1.467854  10 C  s         
+    18     -0.952123   2 C  pz               32     -0.865758   6 C  py        
+     7      0.758316   1 C  px               47      0.705629  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16201075 y =  -0.23560375 z =   0.09085286
+
+ moments of inertia (a.u.)
+ ------------------
+         215.117590634201         -22.252935601052         -23.403789076693
+         -22.252935601052         251.463316856192          78.676744037565
+         -23.403789076693          78.676744037565         341.877036506832
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.157636     -2.097514     -2.097514      4.037392
+     1   0 1 0      0.059370      3.531784      3.531784     -7.004199
+     1   0 0 1     -0.113777     -1.135136     -1.135136      2.156496
+
+     2   2 0 0    -19.095159    -71.199107    -71.199107    123.303055
+     2   1 1 0      0.259605     -6.845906     -6.845906     13.951417
+     2   1 0 1      0.155928     -7.090053     -7.090053     14.336033
+     2   0 2 0    -19.379422    -60.905265    -60.905265    102.431108
+     2   0 1 1     -0.792278     24.674292     24.674292    -50.140862
+     2   0 0 2    -20.432231    -31.888280    -31.888280     43.344328
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.252964  -1.557663   0.364774   -0.000130   0.000327   0.000349
+   2 C       0.316442  -0.303239   0.217853   -0.000517   0.000124   0.001054
+   3 H      -2.897212  -2.023376  -1.552129    0.001120   0.000833   0.000103
+   4 H      -3.661031  -0.272512   1.184579   -0.000672   0.000091  -0.000629
+   5 H      -2.198718  -3.294063   1.483486   -0.000152   0.000128  -0.000236
+   6 C       2.414793  -1.315561   1.184579   -0.000362  -0.000000   0.000762
+   7 H       2.428924  -3.116208   2.170466    0.001607  -0.000980  -0.000452
+   8 H       4.228800  -0.382989   0.961893   -0.000495   0.000108  -0.001052
+   9 H      -0.123188   1.757804  -3.257266    0.000267  -0.000655   0.000474
+  10 C       0.363945   2.143455  -1.276688   -0.000280  -0.000309   0.000394
+  11 H      -1.025896   3.502753  -0.554719    0.000241   0.000565  -0.000940
+  12 H       2.232412   3.022442  -1.222921   -0.000625  -0.000230   0.000174
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ neb: finished bead                     6
+ neb: final energy  -156.37285563978548     
+ neb: running bead                     7
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:    133.0
+   Time prior to 1st pass:    133.0
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3730139121 -2.76D+02  4.01D-06  1.29D-08   133.1
+ d= 0,ls=0.0,diis     2   -156.3730139084  3.65D-09  2.64D-06  4.06D-08   133.1
+
+
+         Total DFT energy =     -156.373013908426
+      One electron energy =     -444.598497402390
+           Coulomb energy =      193.564686252505
+    Exchange-Corr. energy =      -24.589429159490
+ Nuclear repulsion energy =      119.250226400948
+
+ Numeric. integr. density =       31.999994758732
+
+     Total iterative time =      0.1s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.013011D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.1D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985525   2 C  s                11      0.109948   2 C  s         
+    15     -0.094801   2 C  s                30      0.032954   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011304D+01
+              MO Center= -9.2D-01, -4.4D-01,  1.8D-02, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.882950   1 C  s                40     -0.440010  10 C  s         
+     2      0.101784   1 C  s                 6     -0.088226   1 C  s         
+    41     -0.052233  10 C  s                45      0.049191  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011240D+01
+              MO Center= -8.1D-02,  7.4D-01, -5.0D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.882402  10 C  s                 1      0.438942   1 C  s         
+    41      0.099648  10 C  s                45     -0.080638  10 C  s         
+     2      0.048069   1 C  s                 6     -0.035182   1 C  s         
+    10      0.026253   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010178D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985085   6 C  s                26      0.106423   6 C  s         
+    30     -0.080880   6 C  s                15      0.025140   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.029111D-01
+              MO Center=  1.1D-01, -1.4D-01,  5.7D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.333071   2 C  s                 6      0.240416   1 C  s         
+    45      0.239077  10 C  s                30      0.198577   6 C  s         
+    11      0.171651   2 C  s                10     -0.161990   2 C  s         
+    26      0.113235   6 C  s                25     -0.102576   6 C  s         
+     1     -0.099667   1 C  s                40     -0.100005  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.901112D-01
+              MO Center= -4.9D-01,  5.4D-02, -1.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.480139   1 C  s                45     -0.442381  10 C  s         
+     1     -0.157375   1 C  s                 2      0.148829   1 C  s         
+    40      0.144849  10 C  s                41     -0.136685  10 C  s         
+    13     -0.104334   2 C  py               23      0.095919   5 H  s         
+    51     -0.090563  12 H  s                19      0.088913   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.787060D-01
+              MO Center=  4.4D-01, -1.9D-01,  1.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.416352   6 C  s                45     -0.321739  10 C  s         
+     6     -0.259726   1 C  s                26      0.172750   6 C  s         
+    25     -0.163820   6 C  s                12      0.157302   2 C  px        
+    40      0.105062  10 C  s                41     -0.100854  10 C  s         
+    34      0.095299   7 H  s                36      0.094179   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.207410D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.463798   2 C  s                30     -0.282817   6 C  s         
+     6     -0.188014   1 C  s                45     -0.184704  10 C  s         
+    27     -0.178093   6 C  px                3      0.140312   1 C  px        
+    43     -0.139843  10 C  py               11      0.138798   2 C  s         
+    10     -0.134508   2 C  s                34     -0.127636   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.514338D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.219238   6 C  py                3     -0.174523   1 C  px        
+    13      0.156921   2 C  py               34     -0.148946   7 H  s         
+    32      0.141533   6 C  py               36      0.138084   8 H  s         
+    27      0.133129   6 C  px               12      0.125009   2 C  px        
+    42      0.125207  10 C  px               35     -0.119921   7 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.438065D-01
+              MO Center=  1.5D-01, -2.0D-01,  1.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.198033   1 C  py               27      0.190211   6 C  px        
+    12     -0.184752   2 C  px               42     -0.183257  10 C  px        
+    23     -0.154788   5 H  s                51     -0.146246  12 H  s         
+     8      0.141852   1 C  py               46     -0.134757  10 C  px        
+    30      0.124438   6 C  s                16     -0.121949   2 C  px        
+
+ Vector   11  Occ=2.000000D+00  E=-4.299096D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.210971   1 C  pz               44      0.210394  10 C  pz        
+     9      0.155105   1 C  pz               48      0.155484  10 C  pz        
+    38     -0.141193   9 H  s                19     -0.140016   3 H  s         
+    14      0.134339   2 C  pz               21      0.134311   4 H  s         
+    49      0.132590  11 H  s                 4      0.129624   1 C  py        
+
+ Vector   12  Occ=2.000000D+00  E=-3.840457D-01
+              MO Center= -7.3D-01,  2.5D-01, -4.0D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.240421   1 C  pz               44     -0.233757  10 C  pz        
+     9      0.192372   1 C  pz               48     -0.186571  10 C  pz        
+    38      0.169393   9 H  s                19     -0.165798   3 H  s         
+    21      0.156654   4 H  s                39      0.154204   9 H  s         
+    49     -0.152755  11 H  s                20     -0.150525   3 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.692622D-01
+              MO Center=  5.5D-02, -7.7D-02,  4.3D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.246866  10 C  px                4      0.196237   1 C  py        
+    46      0.194292  10 C  px               51      0.174935  12 H  s         
+    23     -0.172124   5 H  s                52      0.164921  12 H  s         
+    24     -0.162866   5 H  s                 8      0.154606   1 C  py        
+    28     -0.154315   6 C  py                5     -0.126821   1 C  pz        
+
+ Vector   14  Occ=2.000000D+00  E=-3.652111D-01
+              MO Center= -8.6D-02, -2.4D-02, -2.9D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.229729   2 C  px               27     -0.207278   6 C  px        
+     3     -0.203970   1 C  px               42     -0.179364  10 C  px        
+     7     -0.157290   1 C  px               46     -0.153671  10 C  px        
+    16      0.144476   2 C  px               50      0.117743  11 H  s         
+    31     -0.114133   6 C  px               22      0.113014   4 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.340742D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.227664   2 C  py               43     -0.217790  10 C  py        
+     3     -0.202882   1 C  px               47     -0.170129  10 C  py        
+    12      0.156889   2 C  px               17      0.156837   2 C  py        
+     7     -0.155604   1 C  px               37     -0.153753   8 H  s         
+     4     -0.152596   1 C  py               35      0.153327   7 H  s         
+
+ Vector   16  Occ=2.000000D+00  E=-2.415908D-01
+              MO Center=  5.9D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.328082   6 C  pz               29      0.302367   6 C  pz        
+    18      0.268355   2 C  pz               14      0.262848   2 C  pz        
+    32      0.182528   6 C  py               28      0.169289   6 C  py        
+    13      0.155857   2 C  py               17      0.153792   2 C  py        
+    39      0.127858   9 H  s                20      0.127160   3 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.544638D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.551785   6 C  pz               18      0.521377   2 C  pz        
+    14      0.319609   2 C  pz               17      0.312017   2 C  py        
+    32     -0.310345   6 C  py               29     -0.294761   6 C  pz        
+    39      0.284494   9 H  s                20      0.280474   3 H  s         
+    22     -0.243280   4 H  s                50     -0.233903  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.199322D-01
+              MO Center= -2.0D-01,  3.8D-02, -1.1D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.247441   1 C  s                45      1.229707  10 C  s         
+    52     -0.694766  12 H  s                24     -0.676120   5 H  s         
+    30      0.658082   6 C  s                22     -0.641608   4 H  s         
+    50     -0.631511  11 H  s                20     -0.626972   3 H  s         
+    39     -0.614595   9 H  s                37     -0.540771   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.581265D-01
+              MO Center= -1.4D-01,  2.0D-01, -1.6D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.839762  12 H  s                46      0.812901  10 C  px        
+    24     -0.732496   5 H  s                50      0.696272  11 H  s         
+    22      0.656140   4 H  s                39      0.658481   9 H  s         
+    20      0.584251   3 H  s                37     -0.562117   8 H  s         
+     8     -0.497125   1 C  py                7      0.446519   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.663326D-01
+              MO Center=  5.0D-01, -5.4D-01,  3.8D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.029633   7 H  s                37     -0.876349   8 H  s         
+    32      0.667553   6 C  py               24      0.591458   5 H  s         
+     6      0.556108   1 C  s                45     -0.555832  10 C  s         
+     8      0.538190   1 C  py               22     -0.433269   4 H  s         
+    20     -0.423595   3 H  s                52     -0.399931  12 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.834611D-01
+              MO Center= -6.0D-01,  8.8D-02, -2.9D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.677656   1 C  s                45     -1.586401  10 C  s         
+    24     -0.882141   5 H  s                20     -0.781156   3 H  s         
+    39      0.781731   9 H  s                52      0.763279  12 H  s         
+    22     -0.717620   4 H  s                50      0.717201  11 H  s         
+     7     -0.299406   1 C  px               47     -0.291800  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.925133D-01
+              MO Center=  6.9D-01, -4.2D-01,  1.5D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.567295   6 C  s                35     -0.947828   7 H  s         
+    37     -0.930079   8 H  s                45     -0.813341  10 C  s         
+    39      0.647441   9 H  s                52      0.632843  12 H  s         
+    24      0.600519   5 H  s                 6     -0.595482   1 C  s         
+    20      0.480660   3 H  s                22     -0.424579   4 H  s         
+
+ Vector   23  Occ=0.000000D+00  E= 1.987191D-01
+              MO Center= -4.6D-01, -2.9D-02, -2.1D-02, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.958857   6 C  s                20     -0.886297   3 H  s         
+    22      0.883450   4 H  s                 9     -0.852077   1 C  pz        
+    50      0.791949  11 H  s                48     -0.660908  10 C  pz        
+    39     -0.653879   9 H  s                35     -0.603005   7 H  s         
+    37     -0.492448   8 H  s                45     -0.439966  10 C  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.042914D-01
+              MO Center= -8.3D-01,  4.6D-01, -5.2D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.056223  11 H  s                39     -1.035124   9 H  s         
+    20      0.942182   3 H  s                22     -0.918155   4 H  s         
+    48     -0.819976  10 C  pz                9      0.746914   1 C  pz        
+    47     -0.544502  10 C  py                8      0.434260   1 C  py        
+    44     -0.210896  10 C  pz                5      0.195480   1 C  pz        
+
+ Vector   25  Occ=0.000000D+00  E= 2.352564D-01
+              MO Center=  2.6D-01, -9.3D-02,  1.0D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.084049  12 H  s                24      1.019283   5 H  s         
+    46      0.880330  10 C  px               37      0.769294   8 H  s         
+    35     -0.704772   7 H  s                 8      0.611120   1 C  py        
+    22     -0.559848   4 H  s                50      0.518182  11 H  s         
+     7     -0.505175   1 C  px               32     -0.478440   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.491424D-01
+              MO Center= -2.5D-01,  2.1D-03, -1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.845283   2 C  s                 6     -1.130690   1 C  s         
+    45     -1.050422  10 C  s                 7     -0.929912   1 C  px        
+    47      0.919798  10 C  py               30     -0.688034   6 C  s         
+    16     -0.602461   2 C  px                8     -0.584655   1 C  py        
+    48     -0.514452  10 C  pz               18     -0.321282   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.448124D-01
+              MO Center=  2.6D-01, -1.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.800832   2 C  py                7      1.299081   1 C  px        
+    16      1.265804   2 C  px               32     -1.148389   6 C  py        
+     6      1.119380   1 C  s                37      1.118304   8 H  s         
+    45     -1.111259  10 C  s                47      1.112431  10 C  py        
+    35     -1.089354   7 H  s                18     -0.798260   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.356443D-01
+              MO Center=  1.0D+00, -5.9D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.860102   6 C  s                16     -2.570696   2 C  px        
+    31     -2.390698   6 C  px               15     -2.326751   2 C  s         
+    18     -1.218230   2 C  pz               17      1.200332   2 C  py        
+    32      1.167730   6 C  py               33     -1.115438   6 C  pz        
+     8     -0.847819   1 C  py               46      0.812344  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.490786D-01
+              MO Center= -3.7D-01,  8.2D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.617623  10 C  px                8      0.570676   1 C  py        
+    42      0.467491  10 C  px                4     -0.446406   1 C  py        
+     9     -0.369864   1 C  pz               23      0.368315   5 H  s         
+    51      0.356544  12 H  s                27     -0.305701   6 C  px        
+     5      0.271494   1 C  pz               47     -0.268827  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.917074D-01
+              MO Center= -1.4D-01, -2.8D-01,  7.2D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.963255   1 C  px                3     -0.619531   1 C  px        
+    32     -0.610098   6 C  py               47      0.552061  10 C  py        
+    46     -0.429154  10 C  px               31     -0.413823   6 C  px        
+    16      0.405416   2 C  px               48     -0.397220  10 C  pz        
+    43     -0.366020  10 C  py               17      0.317654   2 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.014596D-01
+              MO Center=  3.2D-01, -2.3D-01,  1.2D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.575668   6 C  pz                9      0.545208   1 C  pz        
+    47      0.546607  10 C  py               33      0.485829   6 C  pz        
+    14     -0.439145   2 C  pz               48      0.343036  10 C  pz        
+    43     -0.309331  10 C  py               16     -0.297486   2 C  px        
+     7     -0.290204   1 C  px               13     -0.287250   2 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.106058D-01
+              MO Center=  4.1D-02,  1.8D-01, -8.2D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.813254  10 C  py               16      0.806774   2 C  px        
+    15     -0.705164   2 C  s                48      0.631775  10 C  pz        
+     7      0.625647   1 C  px                8      0.605041   1 C  py        
+    43      0.535975  10 C  py               30     -0.482997   6 C  s         
+     3     -0.473035   1 C  px               18      0.467662   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.678097D-01
+              MO Center= -3.8D-01,  8.5D-02, -1.3D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.879675   1 C  pz               48     -0.881042  10 C  pz        
+     8      0.542823   1 C  py               44      0.524488  10 C  pz        
+     5     -0.513580   1 C  pz               47     -0.503382  10 C  py        
+    19      0.334780   3 H  s                38     -0.333988   9 H  s         
+     4     -0.325094   1 C  py               21     -0.312472   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.124231D-01
+              MO Center=  7.2D-01, -4.0D-01,  3.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.826226   6 C  pz               29     -0.720826   6 C  pz        
+    32      0.495656   6 C  py               28     -0.435501   6 C  py        
+    18     -0.419145   2 C  pz               14      0.391283   2 C  pz        
+    17     -0.343237   2 C  py               13      0.256435   2 C  py        
+    38     -0.251941   9 H  s                19     -0.245354   3 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.411931D-01
+              MO Center=  6.4D-02, -1.6D-01,  7.2D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.037239   2 C  py               47      0.799530  10 C  py        
+     7      0.656703   1 C  px               13     -0.641368   2 C  py        
+    16      0.610584   2 C  px                8      0.478993   1 C  py        
+    48     -0.480433  10 C  pz               18     -0.452544   2 C  pz        
+    34      0.404921   7 H  s                23      0.387136   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.497525D-01
+              MO Center=  1.2D+00, -6.5D-01,  5.9D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.674388   8 H  s                31      0.655708   6 C  px        
+    34     -0.560849   7 H  s                 7      0.533053   1 C  px        
+    30      0.501564   6 C  s                12     -0.497831   2 C  px        
+    27     -0.468251   6 C  px               46      0.342148  10 C  px        
+    33      0.307727   6 C  pz               16      0.292734   2 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.993752D-01
+              MO Center= -9.0D-02,  5.7D-03, -1.4D-02, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.651653   2 C  px               30     -1.381672   6 C  s         
+    18      1.253229   2 C  pz               46     -1.022530  10 C  px        
+     9     -0.913538   1 C  pz                6      0.785091   1 C  s         
+    45      0.759468  10 C  s                 8      0.645558   1 C  py        
+    24      0.576456   5 H  s                52      0.567157  12 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.314630D-01
+              MO Center= -1.3D-01, -1.9D-02, -9.5D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.106329  10 C  pz                9      0.992193   1 C  pz        
+     8      0.983342   1 C  py               17     -0.924331   2 C  py        
+    18     -0.926082   2 C  pz               16      0.823018   2 C  px        
+    47      0.734662  10 C  py               46     -0.654537  10 C  px        
+    50     -0.649532  11 H  s                22     -0.641473   4 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.726301D-01
+              MO Center= -5.6D-01,  1.8D-01, -3.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.960130   2 C  px               30     -0.774384   6 C  s         
+    18      0.523294   2 C  pz               38      0.498485   9 H  s         
+    19      0.493298   3 H  s                46     -0.491385  10 C  px        
+    21      0.485273   4 H  s                49      0.485930  11 H  s         
+     8      0.464257   1 C  py               17     -0.465862   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.938911D-01
+              MO Center=  1.2D-01, -1.2D-01,  2.6D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.319245  10 C  px               17     -1.050087   2 C  py        
+     8      0.917817   1 C  py               52     -0.778710  12 H  s         
+    24      0.771738   5 H  s                16     -0.766990   2 C  px        
+     9     -0.733297   1 C  pz                6     -0.710667   1 C  s         
+    35      0.705101   7 H  s                37     -0.701166   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043113D+00
+              MO Center= -7.0D-01,  2.2D-01, -3.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.711642   3 H  s                18      0.688446   2 C  pz        
+    39      0.642691   9 H  s                50     -0.630138  11 H  s         
+    19     -0.584557   3 H  s                22     -0.574375   4 H  s         
+    38     -0.570048   9 H  s                21      0.541114   4 H  s         
+    49      0.542427  11 H  s                14     -0.385128   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053002D+00
+              MO Center=  8.8D-01, -5.3D-01,  4.9D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.453348   6 C  py               35      1.307743   7 H  s         
+    37     -1.274721   8 H  s                31      0.922082   6 C  px        
+    46     -0.766133  10 C  px               28     -0.724116   6 C  py        
+    33     -0.607848   6 C  pz                8     -0.572035   1 C  py        
+    22      0.550467   4 H  s                24     -0.511180   5 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077618D+00
+              MO Center= -9.5D-01,  3.4D-01, -6.3D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.011231   9 H  s                20      1.005222   3 H  s         
+    50      0.911691  11 H  s                22     -0.896078   4 H  s         
+    38      0.630633   9 H  s                19     -0.613134   3 H  s         
+     9      0.585105   1 C  pz               48     -0.560114  10 C  pz        
+    49     -0.542365  11 H  s                21      0.532650   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.087128D+00
+              MO Center= -1.4D-01, -1.6D-01,  8.6D-02, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.810597   5 H  s                51     -0.726648  12 H  s         
+    24     -0.628780   5 H  s                32     -0.591284   6 C  py        
+    52      0.528031  12 H  s                17     -0.493630   2 C  py        
+    31     -0.451408   6 C  px               46      0.445052  10 C  px        
+    16     -0.409189   2 C  px                7     -0.398624   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110525D+00
+              MO Center=  3.6D-01, -1.4D-01,  1.3D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.942759  12 H  s                24      0.926373   5 H  s         
+    51     -0.791118  12 H  s                23     -0.722149   5 H  s         
+    31      0.676297   6 C  px               37     -0.657801   8 H  s         
+    35     -0.604202   7 H  s                27     -0.416319   6 C  px        
+    30      0.390224   6 C  s                 6     -0.358084   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.146133D+00
+              MO Center= -6.7D-01,  3.2D-01, -3.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.856730  12 H  s                 8      0.800990   1 C  py        
+    47      0.771737  10 C  py               24      0.762470   5 H  s         
+    46      0.635411  10 C  px               45      0.580608  10 C  s         
+     6     -0.542686   1 C  s                50     -0.504095  11 H  s         
+    21     -0.499496   4 H  s                49      0.496370  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167346D+00
+              MO Center=  2.3D-01, -2.0D-01,  1.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.739189   2 C  px               30     -1.658535   6 C  s         
+    31      1.392350   6 C  px               17     -1.347235   2 C  py        
+    18      1.322469   2 C  pz               15      0.716731   2 C  s         
+    35     -0.720192   7 H  s                37     -0.718199   8 H  s         
+     6      0.686904   1 C  s                45      0.687712  10 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.423851D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.291634   6 C  s                26     -1.248889   6 C  s         
+    11     -0.931080   2 C  s                15      0.903858   2 C  s         
+    16     -0.804945   2 C  px               37     -0.615745   8 H  s         
+    35     -0.597583   7 H  s                41     -0.543362  10 C  s         
+     2     -0.539828   1 C  s                45      0.526330  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.512085D+00
+              MO Center=  6.4D-01, -4.2D-01,  3.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.087428   2 C  py               32     -2.203278   6 C  py        
+    16      2.188422   2 C  px               31     -1.426093   6 C  px        
+    45     -1.424876  10 C  s                18     -1.347672   2 C  pz        
+     6      1.338818   1 C  s                33      0.982902   6 C  pz        
+     7      0.859472   1 C  px               35     -0.764618   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742172D+00
+              MO Center=  4.5D-01, -2.6D-01,  1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.722647   6 C  s                 6     -1.960409   1 C  s         
+    45     -1.857293  10 C  s                15     -1.784511   2 C  s         
+    16     -1.727021   2 C  px               26     -1.310109   6 C  s         
+    41      0.959897  10 C  s                 2      0.929237   1 C  s         
+    31     -0.910955   6 C  px               18     -0.726288   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.911558D+00
+              MO Center=  4.5D-02, -8.1D-02,  2.2D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.939686   2 C  s                45     -2.738739  10 C  s         
+     6     -2.624697   1 C  s                30     -2.185370   6 C  s         
+    11     -1.624623   2 C  s                41      0.972594  10 C  s         
+     2      0.935533   1 C  s                 7     -0.601719   1 C  px        
+    31      0.572737   6 C  px               52      0.499398  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034982D+00
+              MO Center= -5.3D-01,  1.4D-01, -2.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.099275   1 C  s                45     -3.984749  10 C  s         
+    17      2.205088   2 C  py               16      1.606665   2 C  px        
+     2     -1.511161   1 C  s                41      1.472597  10 C  s         
+    18     -0.962464   2 C  pz               32     -0.870148   6 C  py        
+     7      0.759497   1 C  px               47      0.711507  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16348360 y =  -0.23719925 z =   0.08718708
+
+ moments of inertia (a.u.)
+ ------------------
+         215.522188106973         -22.412843796650         -23.575437365866
+         -22.412843796650         251.314467072151          78.814777877341
+         -23.575437365866          78.814777877341         341.699758708745
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.158884     -2.117105     -2.117105      4.075325
+     1   0 1 0      0.063912      3.553751      3.553751     -7.043589
+     1   0 0 1     -0.105366     -1.091705     -1.091705      2.078043
+
+     2   2 0 0    -19.101756    -71.088295    -71.088295    123.074835
+     2   1 1 0      0.271076     -6.891438     -6.891438     14.053951
+     2   1 0 1      0.170294     -7.141326     -7.141326     14.452946
+     2   0 2 0    -19.391362    -60.973231    -60.973231    102.555101
+     2   0 1 1     -0.795621     24.710798     24.710798    -50.217217
+     2   0 0 2    -20.414619    -31.955402    -31.955402     43.496186
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.249095  -1.561891   0.361394   -0.000076   0.000271   0.000257
+   2 C       0.320381  -0.308439   0.203225   -0.000468   0.000082   0.000778
+   3 H      -2.920072  -2.010905  -1.550269    0.000878   0.000684   0.000102
+   4 H      -3.643131  -0.281439   1.212042   -0.000474   0.000104  -0.000515
+   5 H      -2.183738  -3.307325   1.465507   -0.000096   0.000136  -0.000218
+   6 C       2.414050  -1.315091   1.185565   -0.000307  -0.000010   0.000586
+   7 H       2.415719  -3.108335   2.184567    0.001317  -0.000787  -0.000291
+   8 H       4.230116  -0.382984   0.978295   -0.000398   0.000114  -0.000810
+   9 H      -0.169044   1.781595  -3.253948    0.000250  -0.000512   0.000310
+  10 C       0.364329   2.144055  -1.280907   -0.000268  -0.000272   0.000299
+  11 H      -0.995207   3.510699  -0.515322    0.000233   0.000438  -0.000661
+  12 H       2.242690   3.003298  -1.258493   -0.000590  -0.000247   0.000165
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ neb: finished bead                     7
+ neb: final energy  -156.37301390842629     
+ neb: running bead                     8
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:    133.4
+   Time prior to 1st pass:    133.4
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3731346528 -2.76D+02  1.51D-05  1.68D-07   133.4
+ d= 0,ls=0.0,diis     2   -156.3731346087  4.42D-08  9.83D-06  4.96D-07   133.5
+
+
+         Total DFT energy =     -156.373134608662
+      One electron energy =     -444.588512090215
+           Coulomb energy =      193.558998529669
+    Exchange-Corr. energy =      -24.589335879576
+ Nuclear repulsion energy =      119.245714831460
+
+ Numeric. integr. density =       31.999995080545
+
+     Total iterative time =      0.1s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.013008D+01
+              MO Center=  1.7D-01, -1.7D-01,  1.0D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985522   2 C  s                11      0.109945   2 C  s         
+    15     -0.094813   2 C  s                30      0.033006   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011303D+01
+              MO Center= -8.3D-01, -3.1D-01, -3.9D-02, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.847267   1 C  s                40     -0.505407  10 C  s         
+     2      0.097848   1 C  s                 6     -0.085271   1 C  s         
+    41     -0.059602  10 C  s                45      0.055137  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011245D+01
+              MO Center= -1.7D-01,  6.2D-01, -4.5D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.846645  10 C  s                 1      0.504384   1 C  s         
+    41      0.095430  10 C  s                45     -0.076796  10 C  s         
+     2      0.055624   1 C  s                 6     -0.041695   1 C  s         
+    10      0.027011   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010174D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985087   6 C  s                26      0.106426   6 C  s         
+    30     -0.080903   6 C  s                15      0.025153   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.028864D-01
+              MO Center=  1.1D-01, -1.4D-01,  5.6D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.333018   2 C  s                 6      0.240142   1 C  s         
+    45      0.239186  10 C  s                30      0.198754   6 C  s         
+    11      0.171712   2 C  s                10     -0.162017   2 C  s         
+    26      0.113380   6 C  s                25     -0.102709   6 C  s         
+     1     -0.099641   1 C  s                40     -0.099894  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.901497D-01
+              MO Center= -4.8D-01,  7.4D-02, -2.0D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.475387   1 C  s                45     -0.447866  10 C  s         
+     1     -0.155814   1 C  s                 2      0.147334   1 C  s         
+    40      0.146685  10 C  s                41     -0.138484  10 C  s         
+    13     -0.106034   2 C  py               23      0.095248   5 H  s         
+    51     -0.091362  12 H  s                19      0.087780   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.786491D-01
+              MO Center=  4.3D-01, -2.1D-01,  1.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.416610   6 C  s                45     -0.313873  10 C  s         
+     6     -0.268742   1 C  s                26      0.172840   6 C  s         
+    25     -0.163910   6 C  s                12      0.158533   2 C  px        
+    40      0.102540  10 C  s                41     -0.098498  10 C  s         
+    34      0.095253   7 H  s                36      0.094431   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.207233D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.463839   2 C  s                30     -0.282844   6 C  s         
+     6     -0.187504   1 C  s                45     -0.185098  10 C  s         
+    27     -0.177568   6 C  px                3      0.140042   1 C  px        
+    43     -0.140112  10 C  py               11      0.138836   2 C  s         
+    10     -0.134527   2 C  s                34     -0.127300   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.515314D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.217239   6 C  py                3     -0.174254   1 C  px        
+    13      0.158513   2 C  py               34     -0.147486   7 H  s         
+    32      0.140277   6 C  py               36      0.139768   8 H  s         
+    27      0.137476   6 C  px               12      0.121626   2 C  px        
+    42      0.122040  10 C  px               35     -0.118910   7 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.436991D-01
+              MO Center=  1.6D-01, -1.9D-01,  1.0D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.197491   1 C  py               12     -0.187569   2 C  px        
+    27      0.187402   6 C  px               42     -0.186552  10 C  px        
+    23     -0.153706   5 H  s                51     -0.147520  12 H  s         
+     8      0.141395   1 C  py               46     -0.137151  10 C  px        
+    30      0.124740   6 C  s                16     -0.123973   2 C  px        
+
+ Vector   11  Occ=2.000000D+00  E=-4.298801D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.211687   1 C  pz               44      0.211479  10 C  pz        
+     9      0.155776   1 C  pz               48      0.156207  10 C  pz        
+    38     -0.139937   9 H  s                19     -0.138903   3 H  s         
+    14      0.134692   2 C  pz               21      0.135288   4 H  s         
+    49      0.134194  11 H  s                 4      0.128483   1 C  py        
+
+ Vector   12  Occ=2.000000D+00  E=-3.841232D-01
+              MO Center= -7.3D-01,  2.5D-01, -3.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.239448   1 C  pz               44     -0.234952  10 C  pz        
+     9      0.191614   1 C  pz               48     -0.187730  10 C  pz        
+    38      0.166892   9 H  s                19     -0.164294   3 H  s         
+    21      0.158615   4 H  s                49     -0.155793  11 H  s         
+    39      0.151831   9 H  s                20     -0.149202   3 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.692193D-01
+              MO Center=  5.1D-02, -9.4D-02,  3.8D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.245217  10 C  px                4      0.196144   1 C  py        
+    46      0.192964  10 C  px               51      0.174437  12 H  s         
+    23     -0.173310   5 H  s                24     -0.163954   5 H  s         
+    52      0.164590  12 H  s                 8      0.154678   1 C  py        
+    28     -0.153944   6 C  py                5     -0.129297   1 C  pz        
+
+ Vector   14  Occ=2.000000D+00  E=-3.650469D-01
+              MO Center= -8.1D-02, -2.4D-02, -3.8D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.229033   2 C  px               27     -0.205776   6 C  px        
+     3     -0.203769   1 C  px               42     -0.180432  10 C  px        
+     7     -0.157329   1 C  px               46     -0.154523  10 C  px        
+    16      0.144078   2 C  px               50      0.115454  11 H  s         
+    31     -0.113202   6 C  px               22      0.111226   4 H  s         
+
+ Vector   15  Occ=2.000000D+00  E=-3.342097D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.227612   2 C  py               43     -0.219312  10 C  py        
+     3     -0.203747   1 C  px               47     -0.171372  10 C  py        
+    12      0.157281   2 C  px                7     -0.156199   1 C  px        
+    17      0.156899   2 C  py               35      0.153385   7 H  s         
+    37     -0.153628   8 H  s                 4     -0.151316   1 C  py        
+
+ Vector   16  Occ=2.000000D+00  E=-2.416475D-01
+              MO Center=  5.9D-01, -3.7D-01,  2.9D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.325883   6 C  pz               29      0.300526   6 C  pz        
+    18      0.267084   2 C  pz               14      0.262857   2 C  pz        
+    32      0.185046   6 C  py               28      0.171351   6 C  py        
+    13      0.155736   2 C  py               17      0.154716   2 C  py        
+    20      0.126490   3 H  s                39      0.127053   9 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.556282D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.6D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.549288   6 C  pz               18      0.522542   2 C  pz        
+    14      0.319239   2 C  pz               32     -0.314177   6 C  py        
+    17      0.311452   2 C  py               29     -0.293907   6 C  pz        
+    39      0.276591   9 H  s                20      0.273727   3 H  s         
+    22     -0.249491   4 H  s                50     -0.242739  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.199364D-01
+              MO Center= -1.9D-01,  2.8D-02, -1.1D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.244397   1 C  s                45      1.231562  10 C  s         
+    52     -0.695196  12 H  s                24     -0.681255   5 H  s         
+    30      0.659913   6 C  s                22     -0.635385   4 H  s         
+    20     -0.626160   3 H  s                50     -0.628107  11 H  s         
+    39     -0.616847   9 H  s                37     -0.537052   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.580417D-01
+              MO Center= -1.7D-01,  1.6D-01, -1.6D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.825959  12 H  s                46     -0.807806  10 C  px        
+    24      0.745053   5 H  s                50     -0.685413  11 H  s         
+    39     -0.663914   9 H  s                22     -0.654258   4 H  s         
+    20     -0.606021   3 H  s                37      0.536246   8 H  s         
+     8      0.508199   1 C  py                7     -0.445535   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.662251D-01
+              MO Center=  5.3D-01, -5.1D-01,  3.7D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.011537   7 H  s                37     -0.899052   8 H  s         
+    32      0.661337   6 C  py               24      0.575134   5 H  s         
+     6      0.550888   1 C  s                45     -0.550491  10 C  s         
+     8      0.529442   1 C  py               52     -0.429481  12 H  s         
+    22     -0.416322   4 H  s                20     -0.413636   3 H  s         
+
+ Vector   21  Occ=0.000000D+00  E= 1.833496D-01
+              MO Center= -5.9D-01,  1.2D-01, -2.8D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.668915   1 C  s                45     -1.602082  10 C  s         
+    24     -0.862827   5 H  s                39      0.775920   9 H  s         
+    52      0.777261  12 H  s                20     -0.770112   3 H  s         
+    22     -0.735173   4 H  s                50      0.728084  11 H  s         
+     7     -0.304905   1 C  px               47     -0.299086  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.934439D-01
+              MO Center=  8.3D-01, -5.0D-01,  2.6D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.663458   6 C  s                35     -1.001363   7 H  s         
+    37     -0.977661   8 H  s                45     -0.819147  10 C  s         
+     6     -0.661117   1 C  s                52      0.662309  12 H  s         
+    24      0.640329   5 H  s                39      0.549435   9 H  s         
+    20      0.419616   3 H  s                 8      0.374904   1 C  py        
+
+ Vector   23  Occ=0.000000D+00  E= 1.981348D-01
+              MO Center= -5.7D-01,  9.8D-02, -1.2D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22     -0.905581   4 H  s                20      0.890152   3 H  s         
+     9      0.851088   1 C  pz               50     -0.852285  11 H  s         
+    30     -0.796568   6 C  s                39      0.745014   9 H  s         
+    48      0.724441  10 C  pz               35      0.497585   7 H  s         
+    47      0.435726  10 C  py               37      0.416911   8 H  s         
+
+ Vector   24  Occ=0.000000D+00  E= 2.041258D-01
+              MO Center= -8.7D-01,  4.2D-01, -5.1D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.034118  11 H  s                39     -1.020906   9 H  s         
+    20      0.963681   3 H  s                22     -0.945197   4 H  s         
+    48     -0.812359  10 C  pz                9      0.768224   1 C  pz        
+    47     -0.521037  10 C  py                8      0.448770   1 C  py        
+    44     -0.209379  10 C  pz                5      0.200434   1 C  pz        
+
+ Vector   25  Occ=0.000000D+00  E= 2.353608D-01
+              MO Center=  2.6D-01, -1.2D-01,  1.1D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.076358  12 H  s                24      1.029084   5 H  s         
+    46      0.880441  10 C  px               37      0.764890   8 H  s         
+    35     -0.716610   7 H  s                 8      0.600285   1 C  py        
+    22     -0.537617   4 H  s                 7     -0.519925   1 C  px        
+    50      0.508417  11 H  s                32     -0.482572   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.490428D-01
+              MO Center= -2.4D-01,  7.7D-03, -1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.844891   2 C  s                 6     -1.118768   1 C  s         
+    45     -1.059905  10 C  s                47      0.926969  10 C  py        
+     7     -0.918720   1 C  px               30     -0.689419   6 C  s         
+    16     -0.599682   2 C  px                8     -0.593728   1 C  py        
+    48     -0.515259  10 C  pz               18     -0.311267   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.448244D-01
+              MO Center=  2.6D-01, -2.0D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.804649   2 C  py                7      1.300909   1 C  px        
+    16      1.266672   2 C  px               32     -1.146897   6 C  py        
+     6      1.121325   1 C  s                37      1.114799   8 H  s         
+    45     -1.115439  10 C  s                47      1.112673  10 C  py        
+    35     -1.093817   7 H  s                18     -0.798905   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.360528D-01
+              MO Center=  1.0D+00, -5.9D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.857455   6 C  s                16     -2.559000   2 C  px        
+    31     -2.386349   6 C  px               15     -2.329958   2 C  s         
+    18     -1.231019   2 C  pz               17      1.202323   2 C  py        
+    32      1.156389   6 C  py               33     -1.137130   6 C  pz        
+     8     -0.843845   1 C  py               46      0.812549  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.489101D-01
+              MO Center= -3.7D-01,  8.5D-02, -1.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.623351  10 C  px                8      0.575425   1 C  py        
+    42      0.469847  10 C  px                4     -0.449862   1 C  py        
+     9     -0.365611   1 C  pz               23      0.366457   5 H  s         
+    51      0.358062  12 H  s                27     -0.299905   6 C  px        
+     5      0.270392   1 C  pz               47     -0.265497  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.920247D-01
+              MO Center= -1.0D-01, -2.3D-01,  5.3D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.941442   1 C  px               32     -0.608374   6 C  py        
+     3     -0.602228   1 C  px               47      0.584034  10 C  py        
+    31     -0.418065   6 C  px               46     -0.416071  10 C  px        
+    48     -0.413960  10 C  pz               43     -0.386923  10 C  py        
+    16      0.370523   2 C  px               17      0.337496   2 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.017741D-01
+              MO Center=  3.4D-01, -2.5D-01,  1.4D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.567064   6 C  pz                9      0.534135   1 C  pz        
+    33      0.486365   6 C  pz               47      0.462681  10 C  py        
+    14     -0.455179   2 C  pz               48      0.401846  10 C  pz        
+    13     -0.289547   2 C  py                5     -0.267643   1 C  pz        
+    32      0.263996   6 C  py               28     -0.257658   6 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.103269D-01
+              MO Center= -6.5D-03,  1.4D-01, -8.9D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.844808   2 C  px               47     -0.839461  10 C  py        
+    15     -0.715817   2 C  s                 7      0.678196   1 C  px        
+     8      0.597459   1 C  py               48      0.588486  10 C  pz        
+    43      0.548728  10 C  py                3     -0.507626   1 C  px        
+    30     -0.501272   6 C  s                18      0.468500   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.679354D-01
+              MO Center= -3.7D-01,  8.1D-02, -1.4D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.882595   1 C  pz               48     -0.882011  10 C  pz        
+     8      0.536511   1 C  py               44      0.521541  10 C  pz        
+     5     -0.515077   1 C  pz               47     -0.510171  10 C  py        
+    19      0.330523   3 H  s                38     -0.329470   9 H  s         
+     4     -0.318404   1 C  py               21     -0.316253   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.127617D-01
+              MO Center=  7.2D-01, -4.1D-01,  3.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.830370   6 C  pz               29     -0.722781   6 C  pz        
+    32      0.495925   6 C  py               18     -0.449166   2 C  pz        
+    28     -0.433787   6 C  py               14      0.403001   2 C  pz        
+    17     -0.328809   2 C  py               13      0.254563   2 C  py        
+    38     -0.250100   9 H  s                19     -0.244071   3 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.417567D-01
+              MO Center=  2.5D-02, -1.3D-01,  4.2D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.039590   2 C  py               47      0.805501  10 C  py        
+     7      0.677722   1 C  px               16      0.641531   2 C  px        
+    13     -0.636836   2 C  py                8      0.491135   1 C  py        
+    48     -0.473338  10 C  pz               18     -0.457037   2 C  pz        
+    23      0.391497   5 H  s                51     -0.373965  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.493579D-01
+              MO Center=  1.2D+00, -6.7D-01,  6.1D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.675607   8 H  s                31      0.660834   6 C  px        
+    34     -0.582481   7 H  s                30      0.511367   6 C  s         
+     7      0.498242   1 C  px               12     -0.478241   2 C  px        
+    27     -0.471599   6 C  px               46      0.335389  10 C  px        
+    33      0.312518   6 C  pz               32     -0.267022   6 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 9.002033D-01
+              MO Center= -9.9D-02, -2.0D-03, -3.1D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.725729   2 C  px               30     -1.431352   6 C  s         
+    18      1.150491   2 C  pz               46     -1.086825  10 C  px        
+     9     -0.832578   1 C  pz                6      0.799408   1 C  s         
+    45      0.777842  10 C  s                 8      0.720382   1 C  py        
+    17     -0.656550   2 C  py               24      0.592389   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.305882D-01
+              MO Center= -1.3D-01, -2.2D-02, -8.6D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.162281  10 C  pz                9      1.082885   1 C  pz        
+    18     -1.041470   2 C  pz                8      0.909772   1 C  py        
+    17     -0.873931   2 C  py               47      0.742036  10 C  py        
+    16      0.652250   2 C  px               50     -0.619822  11 H  s         
+    22     -0.613567   4 H  s                46     -0.536995  10 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 9.724396D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.960977   2 C  px               30     -0.771940   6 C  s         
+    18      0.509401   2 C  pz               38      0.496619   9 H  s         
+    46     -0.497114  10 C  px               19      0.492434   3 H  s         
+    21      0.486962   4 H  s                49      0.487906  11 H  s         
+    17     -0.465905   2 C  py                8      0.460317   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.938619D-01
+              MO Center=  1.1D-01, -1.3D-01,  3.2D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.322712  10 C  px               17     -1.051971   2 C  py        
+     8      0.926414   1 C  py               52     -0.776410  12 H  s         
+    24      0.772017   5 H  s                16     -0.757926   2 C  px        
+     9     -0.721806   1 C  pz                6     -0.708805   1 C  s         
+    35      0.701837   7 H  s                37     -0.699574   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043470D+00
+              MO Center= -7.2D-01,  2.3D-01, -3.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.697069   3 H  s                18      0.683766   2 C  pz        
+    39      0.640214   9 H  s                50     -0.635875  11 H  s         
+    22     -0.602291   4 H  s                19     -0.581604   3 H  s         
+    38     -0.567562   9 H  s                21      0.551920   4 H  s         
+    49      0.549901  11 H  s                14     -0.384418   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053037D+00
+              MO Center=  9.2D-01, -5.4D-01,  4.9D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.456488   6 C  py               35      1.313188   7 H  s         
+    37     -1.290954   8 H  s                31      0.950539   6 C  px        
+    46     -0.764070  10 C  px               28     -0.725230   6 C  py        
+    33     -0.619049   6 C  pz                8     -0.563081   1 C  py        
+    24     -0.508433   5 H  s                22      0.502311   4 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077455D+00
+              MO Center= -9.7D-01,  3.6D-01, -5.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -0.997877   9 H  s                20      0.991958   3 H  s         
+    50      0.930126  11 H  s                22     -0.917198   4 H  s         
+    38      0.618449   9 H  s                19     -0.603991   3 H  s         
+     9      0.588640   1 C  pz               48     -0.570707  10 C  pz        
+    49     -0.558351  11 H  s                21      0.549718   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.086607D+00
+              MO Center= -1.1D-01, -1.2D-01,  4.7D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.796954   5 H  s                51     -0.742231  12 H  s         
+    24     -0.613162   5 H  s                32     -0.581107   6 C  py        
+    52      0.547258  12 H  s                17     -0.503869   2 C  py        
+    46      0.442159  10 C  px               31     -0.432653   6 C  px        
+    16     -0.400207   2 C  px                7     -0.387512   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110323D+00
+              MO Center=  3.4D-01, -1.8D-01,  1.3D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.942274  12 H  s                24      0.935496   5 H  s         
+    51     -0.781851  12 H  s                23     -0.738591   5 H  s         
+    31      0.667812   6 C  px               37     -0.648136   8 H  s         
+    35     -0.606133   7 H  s                27     -0.413196   6 C  px        
+    30      0.393314   6 C  s                 6     -0.344084   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.145339D+00
+              MO Center= -6.7D-01,  3.0D-01, -3.7D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.849610  12 H  s                 8      0.802830   1 C  py        
+    24      0.777471   5 H  s                47      0.756824  10 C  py        
+    46      0.634606  10 C  px               45      0.571262  10 C  s         
+     6     -0.543897   1 C  s                21     -0.493231   4 H  s         
+    49      0.491316  11 H  s                19     -0.488127   3 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167275D+00
+              MO Center=  2.5D-01, -2.1D-01,  1.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.738502   2 C  px               30     -1.656670   6 C  s         
+    31      1.394753   6 C  px               17     -1.336688   2 C  py        
+    18      1.336606   2 C  pz               35     -0.725614   7 H  s         
+    37     -0.723985   8 H  s                15      0.717136   2 C  s         
+     6      0.681673   1 C  s                45      0.684143  10 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.423556D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.288373   6 C  s                26     -1.248557   6 C  s         
+    11     -0.931088   2 C  s                15      0.904446   2 C  s         
+    16     -0.797099   2 C  px               37     -0.613721   8 H  s         
+    35     -0.600527   7 H  s                 2     -0.540544   1 C  s         
+    41     -0.542997  10 C  s                45      0.522843  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.513499D+00
+              MO Center=  6.4D-01, -4.1D-01,  3.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.093675   2 C  py               16      2.184410   2 C  px        
+    32     -2.193601   6 C  py               31     -1.450077   6 C  px        
+    45     -1.411197  10 C  s                 6      1.349403   1 C  s         
+    18     -1.355319   2 C  pz               33      0.977402   6 C  pz        
+     7      0.863935   1 C  px               35     -0.756336   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742356D+00
+              MO Center=  4.5D-01, -2.7D-01,  1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.730686   6 C  s                 6     -1.941161   1 C  s         
+    45     -1.866657  10 C  s                15     -1.794269   2 C  s         
+    16     -1.704098   2 C  px               26     -1.312113   6 C  s         
+    41      0.954177  10 C  s                 2      0.931377   1 C  s         
+    31     -0.928778   6 C  px               18     -0.752832   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.912060D+00
+              MO Center=  4.2D-02, -8.7D-02,  1.8D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.938346   2 C  s                45     -2.725304  10 C  s         
+     6     -2.644874   1 C  s                30     -2.181392   6 C  s         
+    11     -1.623086   2 C  s                41      0.969126  10 C  s         
+     2      0.943643   1 C  s                 7     -0.605103   1 C  px        
+    31      0.574629   6 C  px               52      0.500067  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034566D+00
+              MO Center= -5.2D-01,  1.5D-01, -2.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.089379   1 C  s                45     -4.007893  10 C  s         
+    17      2.222961   2 C  py               16      1.602407   2 C  px        
+     2     -1.504927   1 C  s                41      1.477595  10 C  s         
+    18     -0.973262   2 C  pz               32     -0.870738   6 C  py        
+     7      0.759089   1 C  px               47      0.717399  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16510238 y =  -0.23908871 z =   0.08349319
+
+ moments of inertia (a.u.)
+ ------------------
+         216.018079352248         -22.646404773785         -23.736217214891
+         -22.646404773785         251.127835550122          78.979907377927
+         -23.736217214891          78.979907377927         341.511451548587
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.160075     -2.138813     -2.138813      4.117550
+     1   0 1 0      0.068462      3.581504      3.581504     -7.094546
+     1   0 0 1     -0.096967     -1.048316     -1.048316      1.999664
+
+     2   2 0 0    -19.107695    -70.956541    -70.956541    122.805386
+     2   1 1 0      0.284784     -6.958456     -6.958456     14.201696
+     2   1 0 1      0.184351     -7.189331     -7.189331     14.563013
+     2   0 2 0    -19.403529    -61.062533    -61.062533    102.721537
+     2   0 1 1     -0.799311     24.756695     24.756695    -50.312701
+     2   0 0 2    -20.396674    -32.033019    -32.033019     43.669364
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.244753  -1.567229   0.357958    0.000003   0.000219   0.000161
+   2 C       0.324391  -0.313428   0.188308   -0.000387   0.000056   0.000499
+   3 H      -2.943000  -2.000568  -1.547564    0.000604   0.000499   0.000098
+   4 H      -3.625106  -0.293147   1.240019   -0.000290   0.000080  -0.000379
+   5 H      -2.167282  -3.321536   1.447428   -0.000063   0.000130  -0.000185
+   6 C       2.412730  -1.314661   1.186927   -0.000246  -0.000004   0.000377
+   7 H       2.399533  -3.100131   2.198968    0.000968  -0.000528  -0.000164
+   8 H       4.231445  -0.384299   0.996447   -0.000297   0.000082  -0.000548
+   9 H      -0.211230   1.805155  -3.250299    0.000208  -0.000362   0.000186
+  10 C       0.365394   2.144785  -1.285434   -0.000211  -0.000244   0.000239
+  11 H      -0.965552   3.516822  -0.479294    0.000201   0.000287  -0.000414
+  12 H       2.252172   2.986355  -1.292596   -0.000489  -0.000213   0.000133
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ neb: finished bead                     8
+ neb: final energy  -156.37313460866216     
+ neb: running bead                     9
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Isobutene rearrangement - NEB calculations
+
+   Time after variat. SCF:    133.7
+   Time prior to 1st pass:    133.7
+
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      2        Max. recs in file   =   7237499
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -156.3732142639 -2.76D+02  8.76D-06  5.25D-08   133.8
+ d= 0,ls=0.0,diis     2   -156.3732142482  1.57D-08  5.66D-06  1.70D-07   133.8
+
+
+         Total DFT energy =     -156.373214248161
+      One electron energy =     -444.558740215568
+           Coulomb energy =      193.544337722441
+    Exchange-Corr. energy =      -24.589036338999
+ Nuclear repulsion energy =      119.230224583965
+
+ Numeric. integr. density =       31.999995472773
+
+     Total iterative time =      0.1s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.013008D+01
+              MO Center=  1.7D-01, -1.7D-01,  9.2D-02, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.985519   2 C  s                11      0.109941   2 C  s         
+    15     -0.094812   2 C  s                30      0.033063   6 C  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.011306D+01
+              MO Center= -6.8D-01, -1.1D-01, -1.3D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.784822   1 C  s                40     -0.597865  10 C  s         
+     2      0.090907   1 C  s                 6     -0.079918   1 C  s         
+    41     -0.069988  10 C  s                45      0.063427  10 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.011254D+01
+              MO Center= -3.1D-01,  4.1D-01, -3.6D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      0.784096  10 C  s                 1      0.596921   1 C  s         
+    41      0.088095  10 C  s                45     -0.070188  10 C  s         
+     2      0.066332   1 C  s                 6     -0.051008   1 C  s         
+    10      0.027781   2 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.010170D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.3D-01, r^2= 3.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.985091   6 C  s                26      0.106429   6 C  s         
+    30     -0.080912   6 C  s                15      0.025157   2 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-8.028013D-01
+              MO Center=  1.2D-01, -1.4D-01,  5.5D-02, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.333078   2 C  s                 6      0.239825   1 C  s         
+    45      0.239264  10 C  s                30      0.198966   6 C  s         
+    11      0.171755   2 C  s                10     -0.162035   2 C  s         
+    26      0.113616   6 C  s                25     -0.102920   6 C  s         
+     1     -0.099600   1 C  s                40     -0.099720  10 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-6.902004D-01
+              MO Center= -4.6D-01,  9.9D-02, -2.1D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.469102   1 C  s                45     -0.454504  10 C  s         
+     1     -0.153770   1 C  s                40      0.148929  10 C  s         
+     2      0.145388   1 C  s                41     -0.140696  10 C  s         
+    13     -0.108001   2 C  py               23      0.094349   5 H  s         
+    51     -0.092307  12 H  s                19      0.086334   3 H  s         
+
+ Vector    7  Occ=2.000000D+00  E=-6.785417D-01
+              MO Center=  4.1D-01, -2.4D-01,  1.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.416789   6 C  s                45     -0.304017  10 C  s         
+     6     -0.280069   1 C  s                26      0.172824   6 C  s         
+    25     -0.163913   6 C  s                12      0.159909   2 C  px        
+    40      0.099375  10 C  s                34      0.095126   7 H  s         
+    41     -0.095537  10 C  s                36      0.094692   8 H  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.207184D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.463913   2 C  s                30     -0.283065   6 C  s         
+     6     -0.186768   1 C  s                45     -0.185423  10 C  s         
+    27     -0.176909   6 C  px               43     -0.140321  10 C  py        
+     3      0.139613   1 C  px               11      0.138874   2 C  s         
+    10     -0.134556   2 C  s                34     -0.126931   7 H  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.516513D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.214756   6 C  py                3     -0.173878   1 C  px        
+    13      0.160359   2 C  py               34     -0.145674   7 H  s         
+    27      0.142679   6 C  px               36      0.141748   8 H  s         
+    32      0.138737   6 C  py               42      0.118148  10 C  px        
+    12      0.117552   2 C  px               35     -0.117646   7 H  s         
+
+ Vector   10  Occ=2.000000D+00  E=-4.435206D-01
+              MO Center=  1.7D-01, -1.8D-01,  9.5D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.196546   1 C  py               12     -0.190731   2 C  px        
+    42     -0.190444  10 C  px               27      0.183938   6 C  px        
+    23     -0.152296   5 H  s                51     -0.148998  12 H  s         
+     8      0.140685   1 C  py               46     -0.139985  10 C  px        
+    16     -0.126124   2 C  px               30      0.124708   6 C  s         
+
+ Vector   11  Occ=2.000000D+00  E=-4.297664D-01
+              MO Center= -5.7D-01,  1.9D-01, -2.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.212496   1 C  pz               44      0.212220  10 C  pz        
+     9      0.156533   1 C  pz               48      0.156692  10 C  pz        
+    38     -0.138593   9 H  s                19     -0.137885   3 H  s         
+    21      0.136381   4 H  s                14      0.134974   2 C  pz        
+    49      0.135586  11 H  s                 4      0.127524   1 C  py        
+
+ Vector   12  Occ=2.000000D+00  E=-3.842040D-01
+              MO Center= -7.3D-01,  2.6D-01, -3.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.238142   1 C  pz               44     -0.236103  10 C  pz        
+     9      0.190604   1 C  pz               48     -0.188808  10 C  pz        
+    38      0.164496   9 H  s                19     -0.162582   3 H  s         
+    21      0.160458   4 H  s                49     -0.158574  11 H  s         
+    39      0.149621   9 H  s                20     -0.147674   3 H  s         
+
+ Vector   13  Occ=2.000000D+00  E=-3.691790D-01
+              MO Center=  5.3D-02, -1.0D-01,  3.0D-02, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.244779  10 C  px                4      0.195585   1 C  py        
+    46      0.192671  10 C  px               23     -0.173775   5 H  s         
+    51      0.174509  12 H  s                24     -0.164375   5 H  s         
+    52      0.164837  12 H  s                 8      0.154260   1 C  py        
+    28     -0.154336   6 C  py                5     -0.131211   1 C  pz        
+
+ Vector   14  Occ=2.000000D+00  E=-3.648666D-01
+              MO Center= -8.3D-02, -3.4D-02, -4.3D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.227956   2 C  px                3     -0.203967   1 C  px        
+    27     -0.204818   6 C  px               42     -0.179359  10 C  px        
+     7     -0.157749   1 C  px               46     -0.153643  10 C  px        
+    16      0.143398   2 C  px               31     -0.112715   6 C  px        
+    50      0.112658  11 H  s                14      0.111559   2 C  pz        
+
+ Vector   15  Occ=2.000000D+00  E=-3.343593D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.227331   2 C  py               43     -0.220526  10 C  py        
+     3     -0.204764   1 C  px               47     -0.172386  10 C  py        
+    12      0.157935   2 C  px                7     -0.156895   1 C  px        
+    17      0.156854   2 C  py               35      0.153421   7 H  s         
+    37     -0.153566   8 H  s                 4     -0.149961   1 C  py        
+
+ Vector   16  Occ=2.000000D+00  E=-2.416871D-01
+              MO Center=  5.9D-01, -3.7D-01,  2.9D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.323402   6 C  pz               29      0.298435   6 C  pz        
+    18      0.265611   2 C  pz               14      0.262668   2 C  pz        
+    32      0.187798   6 C  py               28      0.173651   6 C  py        
+    13      0.155850   2 C  py               17      0.155916   2 C  py        
+    20      0.125747   3 H  s                39      0.126194   9 H  s         
+
+ Vector   17  Occ=0.000000D+00  E= 3.563609D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.6D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -0.546337   6 C  pz               18      0.523291   2 C  pz        
+    14      0.318619   2 C  pz               32     -0.318259   6 C  py        
+    17      0.311249   2 C  py               29     -0.292789   6 C  pz        
+    39      0.268627   9 H  s                20      0.266341   3 H  s         
+    22     -0.255455   4 H  s                50     -0.251213  11 H  s         
+
+ Vector   18  Occ=0.000000D+00  E= 1.199622D-01
+              MO Center= -1.9D-01,  1.7D-02, -1.0D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.240868   1 C  s                45      1.234040  10 C  s         
+    52     -0.695790  12 H  s                24     -0.688129   5 H  s         
+    30      0.661265   6 C  s                22     -0.628106   4 H  s         
+    20     -0.624351   3 H  s                50     -0.624757  11 H  s         
+    39     -0.618707   9 H  s                37     -0.532101   8 H  s         
+
+ Vector   19  Occ=0.000000D+00  E= 1.580359D-01
+              MO Center= -2.1D-01,  1.1D-01, -1.5D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.806703  12 H  s                46     -0.798177  10 C  px        
+    24      0.761621   5 H  s                50     -0.672229  11 H  s         
+    39     -0.666329   9 H  s                22     -0.657283   4 H  s         
+    20     -0.630449   3 H  s                 8      0.523359   1 C  py        
+    37      0.499770   8 H  s                 7     -0.445125   1 C  px        
+
+ Vector   20  Occ=0.000000D+00  E= 1.660766D-01
+              MO Center=  5.7D-01, -4.5D-01,  3.4D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.987212   7 H  s                37     -0.926013   8 H  s         
+    32      0.651676   6 C  py               24      0.549282   5 H  s         
+     6      0.545881   1 C  s                45     -0.545262  10 C  s         
+     8      0.514234   1 C  py               52     -0.467994  12 H  s         
+    31      0.418309   6 C  px               46      0.407324  10 C  px        
+
+ Vector   21  Occ=0.000000D+00  E= 1.831655D-01
+              MO Center= -5.8D-01,  1.5D-01, -2.9D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.655576   1 C  s                45     -1.619903  10 C  s         
+    24     -0.839603   5 H  s                52      0.794352  12 H  s         
+    39      0.768674   9 H  s                20     -0.760689   3 H  s         
+    22     -0.749508   4 H  s                50      0.740277  11 H  s         
+     7     -0.310033   1 C  px               47     -0.307356  10 C  py        
+
+ Vector   22  Occ=0.000000D+00  E= 1.941758D-01
+              MO Center=  1.0D+00, -6.0D-01,  4.3D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.785504   6 C  s                35     -1.066077   7 H  s         
+    37     -1.047046   8 H  s                45     -0.833354  10 C  s         
+     6     -0.746767   1 C  s                52      0.701194  12 H  s         
+    24      0.689761   5 H  s                39      0.374579   9 H  s         
+    16     -0.334618   2 C  px               18     -0.305994   2 C  pz        
+
+ Vector   23  Occ=0.000000D+00  E= 1.977304D-01
+              MO Center= -7.5D-01,  2.4D-01, -2.8D-01, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22     -0.940091   4 H  s                20      0.919644   3 H  s         
+    50     -0.911625  11 H  s                 9      0.856792   1 C  pz        
+    39      0.853567   9 H  s                48      0.791079  10 C  pz        
+    30     -0.479242   6 C  s                47      0.472722  10 C  py        
+     8      0.446986   1 C  py               18     -0.419625   2 C  pz        
+
+ Vector   24  Occ=0.000000D+00  E= 2.038951D-01
+              MO Center= -9.0D-01,  3.9D-01, -4.9D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      1.014565  11 H  s                39     -1.005941   9 H  s         
+    20      0.980112   3 H  s                22     -0.967801   4 H  s         
+    48     -0.804366  10 C  pz                9      0.784728   1 C  pz        
+    47     -0.500051  10 C  py                8      0.462193   1 C  py        
+    44     -0.207797  10 C  pz                5      0.204259   1 C  pz        
+
+ Vector   25  Occ=0.000000D+00  E= 2.354255D-01
+              MO Center=  2.5D-01, -1.6D-01,  1.1D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -1.065571  12 H  s                24      1.039904   5 H  s         
+    46      0.878564  10 C  px               37      0.758221   8 H  s         
+    35     -0.731533   7 H  s                 8      0.588753   1 C  py        
+     7     -0.537271   1 C  px               22     -0.516279   4 H  s         
+    50      0.497628  11 H  s                32     -0.486663   6 C  py        
+
+ Vector   26  Occ=0.000000D+00  E= 2.488349D-01
+              MO Center= -2.4D-01,  1.5D-02, -1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.842623   2 C  s                 6     -1.101612   1 C  s         
+    45     -1.069108  10 C  s                47      0.933424  10 C  py        
+     7     -0.904599   1 C  px               30     -0.694113   6 C  s         
+     8     -0.603315   1 C  py               16     -0.593606   2 C  px        
+    48     -0.517949  10 C  pz               18     -0.301572   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.448254D-01
+              MO Center=  2.6D-01, -2.0D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.808159   2 C  py                7      1.302399   1 C  px        
+    16      1.266606   2 C  px               32     -1.143989   6 C  py        
+     6      1.122491   1 C  s                45     -1.118957  10 C  s         
+    37      1.110426   8 H  s                47      1.111578  10 C  py        
+    35     -1.099175   7 H  s                18     -0.800476   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.363272D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.853626   6 C  s                16     -2.543476   2 C  px        
+    31     -2.379282   6 C  px               15     -2.333980   2 C  s         
+    18     -1.246865   2 C  pz               17      1.203450   2 C  py        
+    33     -1.161751   6 C  pz               32      1.143955   6 C  py        
+     8     -0.838128   1 C  py               46      0.811846  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.486653D-01
+              MO Center= -3.8D-01,  9.0D-02, -1.9D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.629548  10 C  px                8      0.580070   1 C  py        
+    42      0.471935  10 C  px                4     -0.453562   1 C  py        
+    23      0.364089   5 H  s                 9     -0.361485   1 C  pz        
+    51      0.359670  12 H  s                27     -0.293288   6 C  px        
+     5      0.269455   1 C  pz               15     -0.264875   2 C  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.923499D-01
+              MO Center= -5.6D-02, -1.6D-01,  2.7D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.913356   1 C  px               47      0.622485  10 C  py        
+    32     -0.607408   6 C  py                3     -0.579321   1 C  px        
+    48     -0.437667  10 C  pz               31     -0.423000   6 C  px        
+    43     -0.412008  10 C  py               46     -0.399200  10 C  px        
+    17      0.363470   2 C  py               16      0.326462   2 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.019034D-01
+              MO Center=  3.5D-01, -2.6D-01,  1.6D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.550639   6 C  pz                9      0.517961   1 C  pz        
+    33      0.483900   6 C  pz               14     -0.468525   2 C  pz        
+    48      0.460028  10 C  pz               47      0.371442  10 C  py        
+    28     -0.292134   6 C  py               13     -0.288861   2 C  py        
+    32      0.285191   6 C  py                5     -0.267182   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.101777D-01
+              MO Center= -6.4D-02,  6.9D-02, -8.5D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.878260   2 C  px               47     -0.854561  10 C  py        
+     7      0.737638   1 C  px               15     -0.722323   2 C  s         
+     8      0.583514   1 C  py               43      0.553586  10 C  py        
+     3     -0.545985   1 C  px               48      0.530876  10 C  pz        
+    30     -0.515015   6 C  s                18      0.463593   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.680650D-01
+              MO Center= -3.6D-01,  8.0D-02, -1.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.883962   1 C  pz               48     -0.882867  10 C  pz        
+     8      0.530151   1 C  py               44      0.518511  10 C  pz        
+     5     -0.515832   1 C  pz               47     -0.516857  10 C  py        
+    19      0.325443   3 H  s                38     -0.325507   9 H  s         
+    21     -0.319422   4 H  s                 4     -0.311741   1 C  py        
+
+ Vector   34  Occ=0.000000D+00  E= 8.129104D-01
+              MO Center=  7.2D-01, -4.2D-01,  3.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.833108   6 C  pz               29     -0.724556   6 C  pz        
+    32      0.496355   6 C  py               18     -0.476435   2 C  pz        
+    28     -0.432579   6 C  py               14      0.412142   2 C  pz        
+    17     -0.312412   2 C  py               13      0.251779   2 C  py        
+    38     -0.246823   9 H  s                19     -0.243269   3 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.422036D-01
+              MO Center= -2.2D-02, -9.6D-02,  4.0D-03, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.043206   2 C  py               47      0.807004  10 C  py        
+     7      0.713847   1 C  px               16      0.681174   2 C  px        
+    13     -0.626588   2 C  py                8      0.501674   1 C  py        
+    18     -0.460338   2 C  pz               48     -0.462638  10 C  pz        
+    23      0.396487   5 H  s                51     -0.386479  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.489419D-01
+              MO Center=  1.3D+00, -7.0D-01,  6.4D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.670677   8 H  s                31      0.665124   6 C  px        
+    34     -0.614492   7 H  s                30      0.522402   6 C  s         
+    27     -0.473468   6 C  px               12     -0.442446   2 C  px        
+     7      0.433927   1 C  px               33      0.321230   6 C  pz        
+    46      0.321689  10 C  px               32     -0.289782   6 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 9.008849D-01
+              MO Center= -1.1D-01, -1.5D-02, -4.6D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.778899   2 C  px               30     -1.461246   6 C  s         
+    46     -1.141098  10 C  px               18      1.029891   2 C  pz        
+     6      0.803577   1 C  s                 8      0.790445   1 C  py        
+    45      0.790286  10 C  s                17     -0.762631   2 C  py        
+     9     -0.734856   1 C  pz               24      0.603032   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.302002D-01
+              MO Center= -1.3D-01, -2.3D-02, -7.7D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.210034  10 C  pz                9      1.171573   1 C  pz        
+    18     -1.151987   2 C  pz                8      0.825339   1 C  py        
+    17     -0.807109   2 C  py               47      0.745045  10 C  py        
+    50     -0.585610  11 H  s                22     -0.582385   4 H  s         
+    14      0.543294   2 C  pz               39      0.514860   9 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.721683D-01
+              MO Center= -5.7D-01,  1.9D-01, -3.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.963823   2 C  px               30     -0.770445   6 C  s         
+    46     -0.504733  10 C  px               18      0.496478   2 C  pz        
+    38      0.493893   9 H  s                19      0.491308   3 H  s         
+    21      0.488665   4 H  s                49      0.489368  11 H  s         
+    17     -0.464610   2 C  py                8      0.455717   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.939512D-01
+              MO Center=  1.1D-01, -1.3D-01,  3.9D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.324878  10 C  px               17     -1.054339   2 C  py        
+     8      0.933460   1 C  py               24      0.772688   5 H  s         
+    52     -0.774591  12 H  s                16     -0.746727   2 C  px        
+     9     -0.711269   1 C  pz                6     -0.706388   1 C  s         
+    35      0.698602   7 H  s                37     -0.697509   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043773D+00
+              MO Center= -7.3D-01,  2.5D-01, -3.8D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.677844   2 C  pz               20      0.677566   3 H  s         
+    50     -0.645255  11 H  s                39      0.638974   9 H  s         
+    22     -0.623103   4 H  s                19     -0.574933   3 H  s         
+    38     -0.565975   9 H  s                21      0.559527   4 H  s         
+    49      0.558163  11 H  s                14     -0.382687   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053069D+00
+              MO Center=  9.4D-01, -5.4D-01,  4.8D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.454556   6 C  py               35      1.315225   7 H  s         
+    37     -1.303804   8 H  s                31      0.978248   6 C  px        
+    46     -0.762254  10 C  px               28     -0.724012   6 C  py        
+    33     -0.625806   6 C  pz                8     -0.551553   1 C  py        
+    24     -0.502559   5 H  s                52      0.493035  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077177D+00
+              MO Center= -9.9D-01,  3.8D-01, -5.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.977365   3 H  s                39     -0.980038   9 H  s         
+    50      0.946623  11 H  s                22     -0.938961   4 H  s         
+    38      0.603026   9 H  s                19     -0.594430   3 H  s         
+     9      0.591227   1 C  pz               48     -0.579398  10 C  pz        
+    49     -0.572096  11 H  s                21      0.567971   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.086050D+00
+              MO Center= -9.3D-02, -8.5D-02,  3.6D-03, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.781059   5 H  s                51     -0.754492  12 H  s         
+    24     -0.593748   5 H  s                32     -0.574293   6 C  py        
+    52      0.561640  12 H  s                17     -0.514130   2 C  py        
+    46      0.441174  10 C  px               31     -0.414573   6 C  px        
+    16     -0.385496   2 C  px                7     -0.375419   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110155D+00
+              MO Center=  3.2D-01, -2.1D-01,  1.4D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.941228   5 H  s                52      0.941882  12 H  s         
+    51     -0.772611  12 H  s                23     -0.753006   5 H  s         
+    31      0.656433   6 C  px               37     -0.636239   8 H  s         
+    35     -0.612462   7 H  s                27     -0.409006   6 C  px        
+    30      0.398957   6 C  s                 6     -0.327801   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.144314D+00
+              MO Center= -6.7D-01,  2.7D-01, -3.6D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.838315  12 H  s                 8      0.804759   1 C  py        
+    24      0.797550   5 H  s                47      0.740600  10 C  py        
+    46      0.627895  10 C  px               45      0.558559  10 C  s         
+     6     -0.542843   1 C  s                19     -0.485610   3 H  s         
+    21     -0.486012   4 H  s                49      0.485979  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167290D+00
+              MO Center=  2.6D-01, -2.1D-01,  1.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.736176   2 C  px               30     -1.654406   6 C  s         
+    31      1.394334   6 C  px               18      1.352385   2 C  pz        
+    17     -1.321470   2 C  py               35     -0.729258   7 H  s         
+    37     -0.728678   8 H  s                15      0.718866   2 C  s         
+     6      0.675549   1 C  s                33      0.677887   6 C  pz        
+
+ Vector   48  Occ=0.000000D+00  E= 1.423280D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.283756   6 C  s                26     -1.248615   6 C  s         
+    11     -0.930648   2 C  s                15      0.904415   2 C  s         
+    16     -0.784933   2 C  px               37     -0.611509   8 H  s         
+    35     -0.604397   7 H  s                 2     -0.541301   1 C  s         
+    41     -0.542596  10 C  s                45      0.519372  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.514853D+00
+              MO Center=  6.5D-01, -4.1D-01,  3.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.100130   2 C  py               16      2.178097   2 C  px        
+    32     -2.180564   6 C  py               31     -1.479230   6 C  px        
+    45     -1.396058  10 C  s                 6      1.363565   1 C  s         
+    18     -1.364317   2 C  pz               33      0.968938   6 C  pz        
+     7      0.866652   1 C  px               35     -0.745199   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742879D+00
+              MO Center=  4.4D-01, -2.8D-01,  2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.740758   6 C  s                 6     -1.916119   1 C  s         
+    45     -1.876781  10 C  s                15     -1.809804   2 C  s         
+    16     -1.675104   2 C  px               26     -1.314176   6 C  s         
+    31     -0.952143   6 C  px               41      0.946560  10 C  s         
+     2      0.934028   1 C  s                18     -0.785465   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.912464D+00
+              MO Center=  3.7D-02, -9.3D-02,  1.5D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.932815   2 C  s                45     -2.711039  10 C  s         
+     6     -2.668560   1 C  s                30     -2.171665   6 C  s         
+    11     -1.621050   2 C  s                41      0.966028  10 C  s         
+     2      0.952773   1 C  s                 7     -0.608896   1 C  px        
+    31      0.574386   6 C  px               52      0.499377  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.033119D+00
+              MO Center= -5.1D-01,  1.5D-01, -2.5D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.074153   1 C  s                45     -4.030498  10 C  s         
+    17      2.239189   2 C  py               16      1.591581   2 C  px        
+     2     -1.497766   1 C  s                41      1.483137  10 C  s         
+    18     -0.985573   2 C  pz               32     -0.867136   6 C  py        
+     7      0.756600   1 C  px               47      0.722335  10 C  py        
+
+
+ center of mass
+ --------------
+ x =   0.16594454 y =  -0.23976883 z =   0.07984059
+
+ moments of inertia (a.u.)
+ ------------------
+         216.727603605402         -23.023162657489         -23.947901575601
+         -23.023162657489         251.031104820803          79.268102908011
+         -23.947901575601          79.268102908011         341.204058997604
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
+
+     1   1 0 0     -0.161222     -2.147939     -2.147939      4.134656
+     1   0 1 0      0.073072      3.591400      3.591400     -7.109727
+     1   0 0 1     -0.088844     -1.005720     -1.005720      1.922596
+
+     2   2 0 0    -19.113628    -70.784136    -70.784136    122.454643
+     2   1 1 0      0.300702     -7.074537     -7.074537     14.449775
+     2   1 0 1      0.198715     -7.251835     -7.251835     14.702386
+     2   0 2 0    -19.415907    -61.145897    -61.145897    102.875886
+     2   0 1 1     -0.805004     24.840450     24.840450    -50.485905
+     2   0 0 2    -20.377019    -32.176396    -32.176396     43.975774
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+                    Isobutene rearrangement - NEB calculations
+
+
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C      -2.240770  -1.572550   0.354409    0.000064   0.000142   0.000076
+   2 C       0.327638  -0.316505   0.173185   -0.000242   0.000028   0.000234
+   3 H      -2.966000  -1.992272  -1.544136    0.000315   0.000276   0.000086
+   4 H      -3.608273  -0.306475   1.267661   -0.000124   0.000023  -0.000206
+   5 H      -2.149936  -3.335133   1.429983   -0.000053   0.000091  -0.000121
+   6 C       2.409265  -1.311858   1.191141   -0.000155  -0.000001   0.000179
+   7 H       2.377692  -3.088778   2.216920    0.000553  -0.000243  -0.000072
+   8 H       4.231499  -0.384927   1.019766   -0.000184   0.000011  -0.000260
+   9 H      -0.249448   1.828577  -3.248736    0.000127  -0.000148   0.000082
+  10 C       0.366664   2.146546  -1.292326   -0.000114  -0.000188   0.000161
+  11 H      -0.938162   3.522796  -0.450419    0.000132   0.000130  -0.000228
+  12 H       2.260505   2.972690  -1.326892   -0.000318  -0.000122   0.000067
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+ neb: finished bead                     9
+ neb: final energy  -156.37321424816071     
+ neb: imax,Gmax=                  134   7.3143907006582524E-003
 
  neb: Path Energy #                    5
- ----------------------------
- neb:                     1  -156.37324321788495     
- neb:                     2  -156.37108597168543     
- neb:                     3  -156.36198550662678     
- neb:                     4  -156.32553648266634     
- neb:                     5  -156.23161063973137     
- neb:                     6  -156.22944851020384     
- neb:                     7  -156.32377419779272     
- neb:                     8  -156.36174493860165     
- neb:                     9  -156.37107796278107     
- neb:                    10  -156.37318706516635     
+ neb: ----------------------------
+ neb:                     1  -156.36598747812050     
+ neb:                     2  -156.36932465120378     
+ neb:                     3  -156.37128054122786     
+ neb:                     4  -156.37230064930662     
+ neb:                     5  -156.37265811508038     
+ neb:                     6  -156.37285563978548     
+ neb:                     7  -156.37301390842629     
+ neb:                     8  -156.37313460866216     
+ neb:                     9  -156.37321424816071     
+ neb:                    10  -156.37324210601236     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.156E+03 *                                                                          
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                 *                                                                 
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                           *                                                       
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                    *         *                                    
+ neb:   :                                                       *         *                 
+ neb: -0.156E+03                                                                   *       *
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.550E+01                            0.100E+02
+ neb:                                            Path
 
-
- XYZ FILE for bead_list:bead_list                                         
+ XYZ FILE for bead_list:bead                                              
  ------------------------------------------
                    12
- energy=  -156.37324321788495     
-C          -1.300280   -0.634751    0.116911
-C           0.005174    0.129343    0.001902
-H          -1.454897   -1.265552   -0.768832
-H          -2.152852    0.043728    0.214701
-H          -1.280033   -1.299489    0.991016
-C           1.245583   -0.732863   -0.136895
-H           1.348056   -1.399920    0.729643
-H           2.149766   -0.122068   -0.215375
-H           1.173544   -1.367715   -1.030273
-C           0.058497    1.462640    0.021371
-H          -0.837380    2.067801    0.121336
-H           0.999949    1.996997   -0.061952
+energy=   -156.365987
+C          -1.196454   -0.819891    0.188496
+C           0.159415   -0.148215    0.143678
+H          -1.535961   -1.108139   -0.819209
+H          -1.952773   -0.140405    0.597525
+H          -1.154383   -1.718872    0.803747
+C           1.279547   -0.697498    0.596071
+H           1.263918   -1.621257    1.151172
+H           2.229169   -0.186928    0.476989
+H           0.032117    0.723645   -1.643164
+C           0.197882    1.130242   -0.637214
+H          -0.546717    1.853230   -0.264074
+H           1.179367    1.612240   -0.610464
                    12
- energy=  -156.37108597168543     
-C          -1.297270   -0.658312    0.144232
-C          -0.006728    0.135207    0.085563
-H          -1.454825   -1.188908   -0.807633
-H          -2.154353   -0.004872    0.318910
-H          -1.256033   -1.424962    0.928490
-C           1.230042   -0.707420   -0.105245
-H           1.295605   -1.515290    0.630888
-H           2.147787   -0.114224   -0.061320
-H           1.135653   -1.144298   -1.103845
-C           0.058455    1.464305    0.018353
-H          -0.826284    2.089426    0.059252
-H           1.020709    1.950189   -0.125038
+energy=   -156.369325
+C          -1.196384   -0.820701    0.192429
+C           0.161032   -0.150357    0.145821
+H          -1.530513   -1.102378   -0.818896
+H          -1.954057   -0.140052    0.599551
+H          -1.159264   -1.723558    0.804009
+C           1.280180   -0.696436    0.610323
+H           1.271004   -1.633331    1.147889
+H           2.231613   -0.189915    0.480439
+H           0.012980    0.774680   -1.664929
+C           0.199503    1.127201   -0.643742
+H          -0.552280    1.846055   -0.286913
+H           1.179789    1.611147   -0.610604
                    12
- energy=  -156.36198550662678     
-C          -1.295293   -0.676020    0.162468
-C          -0.019020    0.145594    0.167742
-H          -1.475809   -1.102687   -0.841106
-H          -2.148258   -0.050694    0.424312
-H          -1.227703   -1.530431    0.848866
-C           1.218633   -0.672938   -0.065599
-H           1.255900   -1.590014    0.534630
-H           2.148130   -0.113205    0.073677
-H           1.061583   -0.852087   -1.133043
-C           0.056201    1.465906    0.015105
-H          -0.819167    2.100892    0.023386
-H           1.033320    1.914436   -0.166859
+energy=   -156.371281
+C          -1.195077   -0.820933    0.194890
+C           0.162758   -0.151579    0.141353
+H          -1.522432   -1.097189   -0.818909
+H          -1.954208   -0.139890    0.599934
+H          -1.164426   -1.726165    0.804726
+C           1.280653   -0.695434    0.617142
+H           1.280946   -1.642367    1.141271
+H           2.234489   -0.194304    0.482981
+H           0.001943    0.824785   -1.688244
+C           0.198478    1.128526   -0.653331
+H          -0.561334    1.842476   -0.309541
+H           1.176585    1.615725   -0.609517
                    12
- energy=  -156.32553648266634     
-C          -1.291310   -0.683466    0.162290
-C          -0.024836    0.157229    0.206451
-H          -1.529198   -1.030155   -0.862151
-H          -2.117660   -0.071290    0.514343
-H          -1.196843   -1.588570    0.776987
-C           1.222036   -0.645994   -0.029851
-H           1.243912   -1.617787    0.504223
-H           2.155899   -0.107923    0.161270
-H           0.880685   -0.456472   -1.088409
-C           0.049926    1.468897   -0.022608
-H          -0.822177    2.096323    0.021559
-H           1.034332    1.914641   -0.182852
+energy=   -156.372301
+C          -1.194247   -0.821143    0.195663
+C           0.164477   -0.154141    0.134823
+H          -1.515050   -1.088409   -0.820987
+H          -1.952843   -0.139465    0.601688
+H          -1.171082   -1.729928    0.802062
+C           1.279164   -0.696973    0.625165
+H           1.288235   -1.651238    1.140597
+H           2.236297   -0.201493    0.495165
+H          -0.008012    0.877054   -1.708842
+C           0.197307    1.132206   -0.661625
+H          -0.565003    1.844093   -0.320820
+H           1.175120    1.618241   -0.608093
                    12
- energy=  -156.23161063973137     
-C          -1.290738   -0.688152    0.158507
-C           0.010962    0.114228    0.148411
-H          -1.580463   -1.014579   -0.853005
-H          -2.084538   -0.051868    0.548015
-H          -1.198954   -1.589062    0.775364
-C           1.253236   -0.673899    0.065449
-H           1.266056   -1.656002    0.568639
-H           2.177235   -0.107012    0.156222
-H           0.592504   -0.076998   -1.078665
-C           0.050234    1.459195   -0.111699
-H          -0.825144    2.061156    0.023742
-H           1.028670    1.932253   -0.177040
+energy=   -156.372658
+C          -1.193839   -0.822087    0.194757
+C           0.165616   -0.157187    0.123895
+H          -1.521421   -1.078483   -0.821722
+H          -1.946475   -0.140357    0.612505
+H          -1.170155   -1.735829    0.794650
+C           1.278116   -0.696412    0.626602
+H           1.289780   -1.652127    1.142458
+H           2.237083   -0.202988    0.501570
+H          -0.036947    0.913263   -1.722584
+C           0.193710    1.134059   -0.671825
+H          -0.557958    1.848849   -0.313993
+H           1.176401    1.610664   -0.626755
                    12
- energy=  -156.22944851020384     
-C          -1.285355   -0.697427    0.159763
-C           0.073111    0.005707    0.161299
-H          -1.585769   -1.005230   -0.854041
-H          -2.073744   -0.042161    0.546009
-H          -1.213135   -1.592587    0.776614
-C           1.260983   -0.681244    0.211859
-H           1.293574   -1.681008    0.596705
-H           2.179560   -0.102272    0.132323
-H           0.379140    0.297692   -1.133676
-C           0.070355    1.419389   -0.247986
-H          -0.816211    2.019863    0.008358
-H           1.020246    1.939656   -0.154226
+energy=   -156.372856
+C          -1.192217   -0.824279    0.193030
+C           0.167454   -0.160467    0.115283
+H          -1.533138   -1.070724   -0.821351
+H          -1.937333   -0.144207    0.626852
+H          -1.163511   -1.743142    0.785027
+C           1.277853   -0.696165    0.626852
+H           1.285331   -1.649025    1.148561
+H           2.237783   -0.202669    0.509012
+H          -0.065188    0.930190   -1.723670
+C           0.192592    1.134267   -0.675594
+H          -0.542881    1.853576   -0.293544
+H           1.181341    1.599407   -0.647142
                    12
- energy=  -156.32377419779272     
-C          -1.281666   -0.699149    0.164475
-C           0.085034   -0.034122    0.234077
-H          -1.571330   -0.956712   -0.872566
-H          -2.072520   -0.040595    0.547208
-H          -1.242224   -1.618106    0.743835
-C           1.258096   -0.666378    0.301315
-H           1.324750   -1.696554    0.603871
-H           2.170608   -0.092372    0.123737
-H           0.211694    0.723942   -1.264665
-C           0.092138    1.356493   -0.332574
-H          -0.784777    1.968783   -0.040036
-H           1.009718    1.923840   -0.146645
+energy=   -156.373014
+C          -1.190169   -0.826517    0.191241
+C           0.169538   -0.163219    0.107542
+H          -1.545235   -1.064124   -0.820367
+H          -1.927861   -0.148931    0.641385
+H          -1.155584   -1.750160    0.775513
+C           1.277460   -0.695916    0.627374
+H           1.278343   -1.644859    1.156023
+H           2.238480   -0.202667    0.517691
+H          -0.089454    0.942779   -1.721914
+C           0.192795    1.134585   -0.677827
+H          -0.526641    1.857781   -0.272697
+H           1.186780    1.589276   -0.665965
                    12
- energy=  -156.36174493860165     
-C          -1.278279   -0.704683    0.164044
-C           0.084858   -0.032058    0.192028
-H          -1.606143   -0.873474   -0.878741
-H          -2.050288   -0.075115    0.627251
-H          -1.233986   -1.671594    0.665659
-C           1.255419   -0.650645    0.336858
-H           1.329802   -1.696042    0.606520
-H           2.170375   -0.090875    0.136284
-H          -0.014984    1.061236   -1.433260
-C           0.077836    1.356704   -0.382789
-H          -0.753863    1.972409   -0.019691
-H           1.017827    1.899287   -0.238375
+energy=   -156.373135
+C          -1.187872   -0.829341    0.189423
+C           0.171660   -0.165859    0.099648
+H          -1.557368   -1.058655   -0.818935
+H          -1.918323   -0.155127    0.656190
+H          -1.146876   -1.757680    0.765945
+C           1.276761   -0.695689    0.628094
+H           1.269778   -1.640518    1.163643
+H           2.239183   -0.203362    0.527297
+H          -0.111778    0.955247   -1.719984
+C           0.193358    1.134971   -0.680222
+H          -0.510948    1.861021   -0.253631
+H           1.191797    1.580310   -0.684012
                    12
- energy=  -156.37107796278107     
-C          -1.262740   -0.720144    0.149404
-C           0.092911   -0.036019    0.106704
-H          -1.672438   -0.808899   -0.870086
-H          -1.987505   -0.132366    0.729488
-H          -1.186682   -1.723750    0.575185
-C           1.254777   -0.646956    0.339833
-H           1.311259   -1.687996    0.639939
-H           2.188572   -0.108838    0.186675
-H          -0.224614    1.274136   -1.489802
-C           0.060062    1.373128   -0.435229
-H          -0.684344    1.993167    0.077610
-H           1.035026    1.868109   -0.372539
+energy=   -156.373214
+C          -1.185764   -0.832157    0.187545
+C           0.173379   -0.167487    0.091645
+H          -1.569539   -1.054265   -0.817121
+H          -1.909415   -0.162179    0.670817
+H          -1.137696   -1.764876    0.756714
+C           1.274928   -0.694205    0.630325
+H           1.258220   -1.634510    1.173143
+H           2.239212   -0.203694    0.539636
+H          -0.132002    0.967641   -1.719156
+C           0.194030    1.135903   -0.683869
+H          -0.496454    1.864182   -0.238351
+H           1.196207    1.573079   -0.702161
                    12
- energy=  -156.37318706516635     
-C          -1.243162   -0.741046    0.129202
-C           0.103882   -0.041990    0.021709
-H          -1.744537   -0.764197   -0.850658
-H          -1.902981   -0.197267    0.822613
-H          -1.133470   -1.770882    0.487565
-C           1.252389   -0.644960    0.342810
-H           1.276601   -1.672745    0.698321
-H           2.209763   -0.132513    0.261731
-H          -0.401488    1.431839   -1.480581
-C           0.050010    1.392581   -0.477357
-H          -0.574854    2.007810    0.188115
-H           1.051000    1.838961   -0.526409
+energy=   -156.373242
+C          -1.183899   -0.834919    0.185815
+C           0.175167   -0.168368    0.083646
+H          -1.582181   -1.050120   -0.815213
+H          -1.900812   -0.169417    0.685943
+H          -1.127794   -1.772186    0.747651
+C           1.272938   -0.692498    0.633088
+H           1.244520   -1.628545    1.182902
+H           2.239581   -0.204405    0.552860
+H          -0.150214    0.978976   -1.719460
+C           0.195195    1.137546   -0.688628
+H          -0.483048    1.867591   -0.226070
+H           1.200825    1.567373   -0.720233
 
- neb: imax,Gmax=                   98   8.5823011294536136E-002
       
      NEB Method
-     algorithm      =         0
+     algorithm      =         3 (QN Fixed Point - Damped Verlet)
      maxiter        =        10
      nbeads         =        10
      nhist          =        10
      natoms         =        12
+     system type    =         0
      stepsize       = 0.100E+00
      trust          = 0.100E+00
      kbeads         = 0.100E+01
@@ -118906,17 +203721,18 @@ H           1.051000    1.838961   -0.526409
      Grms tolerance = 0.300E-03
      Xmax tolerance = 0.180E-03
      Xrms tolerance = 0.120E-03
+     First Replica  = frozen
+     Last Replica   = frozen
       
 
      Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
      ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb    5    -156.323875    -156.231611    -156.373243    -156.229449  0.85823  0.00543  0.00200  0.06422  12371.3
-                                                                    
+@neb    5    -156.371770    -156.372658    -156.373242    -156.365987  0.00731  0.00087  0.00000  0.00000    134.4
+                                                       ok       ok  
 
- neb: iteration #                    6                    6
- neb: using fixed point
- neb: |<s|s>|,<g|s>=   5.9227981798514698E-002  0.10273422276494873     
- neb: running internal beads
+ it,converged=                    5 F
+ neb: iteration #                    6
+ neb: using damped Verlet algorithm
  neb: running bead                     2
 
                                  NWChem DFT Module
@@ -118926,6 +203742,16 @@ H           1.051000    1.838961   -0.526409
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -118942,9 +203768,9 @@ H           1.051000    1.838961   -0.526409
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -118973,7 +203799,7 @@ H           1.051000    1.838961   -0.526409
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -118985,315 +203811,569 @@ H           1.051000    1.838961   -0.526409
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    840.4
-   Time prior to 1st pass:    840.4
+   Time after variat. SCF:    134.8
+   Time prior to 1st pass:    134.8
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214458
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.917D+05 #integrals = 8.765D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1143687
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3710263099 -2.76D+02  7.31D-05  1.38D-05   841.1
- d= 0,ls=0.0,diis     2   -156.3710296043 -3.29D-06  1.77D-05  2.67D-07   841.4
- d= 0,ls=0.0,diis     3   -156.3710296062 -1.92D-09  1.01D-05  3.98D-07   841.7
- d= 0,ls=0.0,diis     4   -156.3710296569 -5.07D-08  2.01D-06  1.77D-08   842.0
- d= 0,ls=0.0,diis     5   -156.3710296591 -2.29D-09  3.97D-07  8.26D-10   842.3
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3710296593 -1.10D-10  7.84D-08  1.29D-11   842.6
- d= 0,ls=0.0,diis     7   -156.3710296593 -1.59D-12  5.38D-08  2.10D-12   842.9
+ d= 0,ls=0.0,diis     1   -156.3693246602 -2.76D+02  1.70D-06  1.94D-09   134.8
+ d= 0,ls=0.0,diis     2   -156.3693246598  4.72D-10  1.08D-06  5.45D-09   134.8
 
 
-         Total DFT energy =     -156.371029659257
-      One electron energy =     -445.314237114433
-           Coulomb energy =      193.928792077111
-    Exchange-Corr. energy =      -24.598702039164
- Nuclear repulsion energy =      119.613117417230
+         Total DFT energy =     -156.369324659755
+      One electron energy =     -445.816595523173
+           Coulomb energy =      194.184604738901
+    Exchange-Corr. energy =      -24.604325921718
+ Nuclear repulsion energy =      119.866992046235
 
- Numeric. integr. density =       31.999982046833
+ Numeric. integr. density =       31.999990873611
 
-     Total iterative time =      2.5s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.010052D+01
-              MO Center=  5.8D-02,  1.5D+00,  1.8D-02, r^2= 3.2D-02
+ Vector    1  Occ=2.000000D+00  E=-1.012692D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.5D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985093  10 C  s         
+    10      0.985371   2 C  s                11      0.110221   2 C  s         
+    15     -0.096244   2 C  s                30      0.033626   6 C  s         
+     1     -0.027043   1 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.051478D-01
-              MO Center=  2.5D-02,  4.9D-02,  2.3D-02, r^2= 1.8D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011371D+01
+              MO Center= -1.2D+00, -8.0D-01,  1.9D-01, r^2= 8.4D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.333056   2 C  s                30      0.244534   6 C  s         
-     6      0.234245   1 C  s                45      0.195458  10 C  s         
-    11      0.171042   2 C  s                10     -0.162078   2 C  s         
+     1      0.981915   1 C  s                 2      0.112312   1 C  s         
+     6     -0.095241   1 C  s                40     -0.090342  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.907435D-01
-              MO Center= -2.8D-01, -5.9D-01,  3.6D-02, r^2= 2.8D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011077D+01
+              MO Center=  1.9D-01,  1.1D+00, -6.4D-01, r^2= 8.4D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.505945   1 C  s                30     -0.409142   6 C  s         
-     1     -0.165881   1 C  s                 2      0.156957   1 C  s         
+    40      0.981884  10 C  s                41      0.112007  10 C  s         
+    45     -0.093631  10 C  s                 1      0.089015   1 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.788674D-01
-              MO Center=  2.3D-01,  3.7D-01, -4.9D-03, r^2= 2.8D+00
+ Vector    4  Occ=2.000000D+00  E=-1.009880D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.1D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.414662  10 C  s                30     -0.357440   6 C  s         
-     6     -0.213864   1 C  s                13      0.196599   2 C  py        
-    41      0.171680  10 C  s                40     -0.163153  10 C  s         
+    25      0.985163   6 C  s                26      0.106598   6 C  s         
+    30     -0.081687   6 C  s                15      0.025683   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.190805D-01
-              MO Center=  2.0D-02,  4.5D-01,  1.8D-02, r^2= 3.5D+00
+ Vector    5  Occ=2.000000D+00  E=-8.068867D-01
+              MO Center=  1.3D-01, -1.1D-01,  5.1D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468835   2 C  s                45     -0.283586  10 C  s         
-    43     -0.209095  10 C  py               30     -0.190495   6 C  s         
-     6     -0.186681   1 C  s         
+    15      0.332590   2 C  s                45      0.247353  10 C  s         
+     6      0.229295   1 C  s                30      0.195016   6 C  s         
+    11      0.171182   2 C  s                10     -0.162521   2 C  s         
+    26      0.112076   6 C  s                40     -0.103528  10 C  s         
+    41      0.102442  10 C  s                25     -0.101451   6 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.524415D-01
-              MO Center=  1.8D-02,  4.8D-01,  3.5D-02, r^2= 3.2D+00
+ Vector    6  Occ=2.000000D+00  E=-6.911685D-01
+              MO Center= -5.7D-01, -9.3D-02, -1.1D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.271010  10 C  px               12      0.205470   2 C  px        
-    28      0.184397   6 C  py               46      0.175131  10 C  px        
-    49     -0.160269  11 H  s                 4     -0.154723   1 C  py        
+     6      0.508935   1 C  s                45     -0.409018  10 C  s         
+     1     -0.166311   1 C  s                 2      0.157171   1 C  s         
+    40      0.133353  10 C  s                41     -0.125194  10 C  s         
+    23      0.101104   5 H  s                12     -0.100478   2 C  px        
+    13     -0.100583   2 C  py               19      0.093874   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.438667D-01
-              MO Center= -3.9D-02,  1.3D-01,  5.4D-02, r^2= 3.4D+00
+ Vector    7  Occ=2.000000D+00  E=-6.786578D-01
+              MO Center=  5.0D-01, -1.2D-01,  1.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.226841   2 C  py               43     -0.210386  10 C  py        
-    27      0.206920   6 C  px                3     -0.183264   1 C  px        
-    21      0.155606   4 H  s                17      0.152101   2 C  py        
+    30      0.414861   6 C  s                45     -0.352702  10 C  s         
+     6     -0.213887   1 C  s                26      0.172729   6 C  s         
+    25     -0.164252   6 C  s                12      0.152125   2 C  px        
+    40      0.114926  10 C  s                41     -0.109999  10 C  s         
+    13     -0.097304   2 C  py               34      0.097731   7 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.322827D-01
-              MO Center=  5.9D-02, -7.6D-01, -5.5D-02, r^2= 2.7D+00
+ Vector    8  Occ=2.000000D+00  E=-5.181300D-01
+              MO Center=  4.4D-01, -2.7D-01,  2.2D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.261034   6 C  pz                5      0.235426   1 C  pz        
-    33      0.190914   6 C  pz                9      0.172270   1 C  pz        
-    38     -0.159047   9 H  s                14      0.158016   2 C  pz        
+    15      0.470357   2 C  s                30     -0.279210   6 C  s         
+    45     -0.198742  10 C  s                 6     -0.186409   1 C  s         
+    27     -0.179345   6 C  px                3      0.146663   1 C  px        
+    43     -0.143187  10 C  py               11      0.137719   2 C  s         
+    10     -0.134250   2 C  s                36     -0.125778   8 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.850101D-01
-              MO Center= -1.9D-01, -9.4D-01, -8.8D-02, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.517826D-01
+              MO Center=  4.5D-01, -3.0D-01,  2.6D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.293337   1 C  pz               29     -0.261178   6 C  pz        
-     9      0.234692   1 C  pz               33     -0.209242   6 C  pz        
-    19     -0.185141   3 H  s                20     -0.170576   3 H  s         
-    38      0.164828   9 H  s         
+    28      0.225209   6 C  py                3     -0.165287   1 C  px        
+    34     -0.158617   7 H  s                32      0.141953   6 C  py        
+    13      0.137761   2 C  py               12      0.135195   2 C  px        
+    36      0.133986   8 H  s                35     -0.127136   7 H  s         
+    43     -0.122558  10 C  py               42      0.120921  10 C  px        
 
- Vector   13  Occ=2.000000D+00  E=-3.703802D-01
-              MO Center= -4.5D-01, -2.1D-02,  1.3D-01, r^2= 3.9D+00
+ Vector   10  Occ=2.000000D+00  E=-4.442645D-01
+              MO Center=  2.0D-01, -1.6D-01,  1.1D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.262499   1 C  py                8      0.207470   1 C  py        
-    42      0.197328  10 C  px               21      0.190649   4 H  s         
-    22      0.178993   4 H  s         
+    27      0.192620   6 C  px                4      0.186771   1 C  py        
+    42     -0.178999  10 C  px               12     -0.177093   2 C  px        
+    23     -0.150104   5 H  s                51     -0.149790  12 H  s         
+    30      0.138535   6 C  s                43     -0.137437  10 C  py        
+     8      0.132863   1 C  py               46     -0.131584  10 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.640992D-01
-              MO Center=  5.1D-01, -2.2D-01,  2.5D-02, r^2= 3.0D+00
+ Vector   11  Occ=2.000000D+00  E=-4.361718D-01
+              MO Center= -4.1D-01,  3.0D-01, -3.5D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28     -0.273094   6 C  py               13      0.262080   2 C  py        
-    43     -0.236960  10 C  py               32     -0.220640   6 C  py        
-    17      0.164995   2 C  py               36     -0.160709   8 H  s         
-     4     -0.156700   1 C  py               37     -0.155639   8 H  s         
+    44      0.234422  10 C  pz               38     -0.169479   9 H  s         
+    48      0.168649  10 C  pz                5      0.159945   1 C  pz        
+    39     -0.150401   9 H  s                 4      0.144853   1 C  py        
+    21      0.129100   4 H  s                49      0.128455  11 H  s         
+    43      0.125854  10 C  py               22      0.117390   4 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.336223D-01
-              MO Center=  8.9D-03,  2.5D-01,  2.8D-02, r^2= 3.1D+00
+ Vector   12  Occ=2.000000D+00  E=-3.878772D-01
+              MO Center= -8.5D-01, -1.2D-02, -3.2D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.294202   2 C  px                3     -0.239453   1 C  px        
-    27     -0.231157   6 C  px               16      0.203125   2 C  px        
-     7     -0.193118   1 C  px               31     -0.182800   6 C  px        
-    42     -0.180723  10 C  px               50      0.157977  11 H  s         
-    46     -0.153667  10 C  px        
+     5      0.277896   1 C  pz                9      0.221982   1 C  pz        
+    19     -0.192681   3 H  s                44     -0.189541  10 C  pz        
+    20     -0.177964   3 H  s                21      0.151497   4 H  s         
+    48     -0.151703  10 C  pz               38      0.148437   9 H  s         
+    43     -0.148114  10 C  py               49     -0.140894  11 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.408311D-01
-              MO Center=  2.4D-02,  6.5D-01,  3.2D-02, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.702555D-01
+              MO Center= -3.1D-01, -5.5D-01,  2.8D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.375846  10 C  pz               44      0.348032  10 C  pz        
-    18      0.313307   2 C  pz               14      0.309087   2 C  pz        
+     4      0.209711   1 C  py               23     -0.196405   5 H  s         
+    27     -0.194086   6 C  px               24     -0.183849   5 H  s         
+     8      0.170610   1 C  py                3     -0.166753   1 C  px        
+    42      0.145731  10 C  px                5     -0.143181   1 C  pz        
+    36     -0.143123   8 H  s                37     -0.142382   8 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.555893D-02
-              MO Center= -4.5D-05,  5.6D-01,  3.1D-02, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.597047D-01
+              MO Center=  2.1D-01,  5.3D-01, -2.5D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.635173  10 C  pz               18      0.616290   2 C  pz        
-    14      0.373723   2 C  pz               44     -0.339001  10 C  pz        
-    20      0.336467   3 H  s                39      0.311231   9 H  s         
-    24     -0.202463   5 H  s                35     -0.186594   7 H  s         
+    42      0.270602  10 C  px               12     -0.231923   2 C  px        
+    46      0.225647  10 C  px               51      0.182855  12 H  s         
+    52      0.181766  12 H  s                 3      0.178080   1 C  px        
+    27      0.158000   6 C  px               16     -0.143937   2 C  px        
+    50     -0.143929  11 H  s                 7      0.137015   1 C  px        
 
- Vector   18  Occ=0.000000D+00  E= 1.190059D-01
-              MO Center=  1.3D-02, -3.6D-01,  6.7D-03, r^2= 6.2D+00
+ Vector   15  Occ=2.000000D+00  E=-3.333204D-01
+              MO Center=  3.0D-01, -2.0D-01,  1.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.259063   1 C  s                30      1.200461   6 C  s         
-    24     -0.674019   5 H  s                37     -0.675156   8 H  s         
-    22     -0.660187   4 H  s                45      0.649191  10 C  s         
-    35     -0.635650   7 H  s                20     -0.615995   3 H  s         
-    39     -0.605569   9 H  s                52     -0.559117  12 H  s         
+    13      0.253889   2 C  py               43     -0.216894  10 C  py        
+    17      0.175967   2 C  py                3     -0.173265   1 C  px        
+    44      0.170831  10 C  pz               35      0.165598   7 H  s         
+    47     -0.166338  10 C  py                4     -0.158780   1 C  py        
+    28     -0.153799   6 C  py               34      0.149587   7 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.582612D-01
-              MO Center=  2.6D-01, -3.4D-01,  4.9D-02, r^2= 5.7D+00
+ Vector   16  Occ=2.000000D+00  E=-2.407782D-01
+              MO Center=  6.0D-01, -3.7D-01,  2.9D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.874360   8 H  s                 8     -0.727553   1 C  py        
-    32     -0.723019   6 C  py               35     -0.701028   7 H  s         
-    22      0.693978   4 H  s                24     -0.693663   5 H  s         
-    52      0.616445  12 H  s                39     -0.612529   9 H  s         
-    20     -0.532313   3 H  s                45     -0.455039  10 C  s         
+    33      0.329079   6 C  pz               29      0.302948   6 C  pz        
+    18      0.282296   2 C  pz               14      0.273030   2 C  pz        
+    32      0.184781   6 C  py               28      0.174049   6 C  py        
+    13      0.136379   2 C  py               17      0.135666   2 C  py        
+    39      0.133060   9 H  s                20      0.127687   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.680225D-01
-              MO Center= -2.9D-01,  7.1D-01,  8.0D-02, r^2= 5.1D+00
+ Vector   17  Occ=0.000000D+00  E= 3.754732D-02
+              MO Center=  5.1D-01, -3.6D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.070538  11 H  s                52     -0.856360  12 H  s         
-    46      0.825914  10 C  px               22      0.686718   4 H  s         
-     7      0.639370   1 C  px               31      0.480117   6 C  px        
-     6      0.455018   1 C  s                30     -0.447487   6 C  s         
-    24     -0.429746   5 H  s                37     -0.396337   8 H  s         
+    33     -0.551200   6 C  pz               18      0.537027   2 C  pz        
+    20      0.340267   3 H  s                14      0.326825   2 C  pz        
+    32     -0.320340   6 C  py               17      0.297563   2 C  py        
+    29     -0.289893   6 C  pz               39      0.291086   9 H  s         
+    22     -0.212372   4 H  s                50     -0.200367  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.842722D-01
-              MO Center= -2.7D-01, -7.7D-01, -7.1D-02, r^2= 6.0D+00
+ Vector   18  Occ=0.000000D+00  E= 1.182028D-01
+              MO Center= -2.3D-01,  6.6D-02, -1.6D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.769454   1 C  s                30     -1.520751   6 C  s         
-    22     -0.914322   4 H  s                20     -0.879280   3 H  s         
-    35      0.768569   7 H  s                39      0.770417   9 H  s         
-    24     -0.643786   5 H  s                37      0.632711   8 H  s         
-     7     -0.330168   1 C  px               16      0.296409   2 C  px        
+     6      1.240599   1 C  s                45      1.220671  10 C  s         
+    22     -0.666758   4 H  s                39     -0.653574   9 H  s         
+    52     -0.645911  12 H  s                50     -0.641681  11 H  s         
+    24     -0.638006   5 H  s                30      0.639237   6 C  s         
+    20     -0.629578   3 H  s                37     -0.534632   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.880143D-01
-              MO Center=  1.9D-01,  1.5D-01, -2.3D-01, r^2= 5.9D+00
+ Vector   19  Occ=0.000000D+00  E= 1.554775D-01
+              MO Center= -3.4D-02,  2.0D-01, -1.2D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.237743  10 C  s                30     -0.905631   6 C  s         
-    39      0.903637   9 H  s                52     -0.788361  12 H  s         
-    50     -0.765838  11 H  s                33      0.674292   6 C  pz        
-    24     -0.648867   5 H  s                37      0.612857   8 H  s         
-     9      0.572875   1 C  pz               20      0.536986   3 H  s         
+    52      0.862760  12 H  s                46     -0.798863  10 C  px        
+    24      0.779257   5 H  s                50     -0.678665  11 H  s         
+    39     -0.656055   9 H  s                22     -0.595590   4 H  s         
+    37      0.565756   8 H  s                 8      0.480664   1 C  py        
+    20     -0.475438   3 H  s                30     -0.443423   6 C  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.013079D-01
-              MO Center= -4.0D-01, -7.5D-02,  1.2D-01, r^2= 5.8D+00
+ Vector   20  Occ=0.000000D+00  E= 1.684659D-01
+              MO Center=  5.2D-01, -5.5D-01,  4.5D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.256084  10 C  s                 9     -0.926866   1 C  pz        
-    20     -0.890812   3 H  s                24      0.858092   5 H  s         
-    50     -0.784472  11 H  s                52     -0.631361  12 H  s         
-    30     -0.611551   6 C  s                35      0.557102   7 H  s         
-    33     -0.534335   6 C  pz               22      0.488357   4 H  s         
+    35      1.028993   7 H  s                37     -0.910840   8 H  s         
+    24      0.707016   5 H  s                32      0.680264   6 C  py        
+     8      0.611046   1 C  py               52     -0.470618  12 H  s         
+    22     -0.409401   4 H  s                50      0.398875  11 H  s         
+     6      0.387496   1 C  s                46      0.386097  10 C  px        
 
- Vector   24  Occ=0.000000D+00  E= 2.066284D-01
-              MO Center=  2.8D-01, -1.1D+00, -1.0D-01, r^2= 4.4D+00
+ Vector   21  Occ=0.000000D+00  E= 1.833838D-01
+              MO Center= -7.2D-01,  8.9D-02, -3.0D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35     -1.116919   7 H  s                39      1.083332   9 H  s         
-    33      1.050931   6 C  pz               20     -0.890276   3 H  s         
-     9     -0.787515   1 C  pz               24      0.770761   5 H  s         
-    30      0.319396   6 C  s                37     -0.310375   8 H  s         
-    45     -0.290942  10 C  s                29      0.269677   6 C  pz        
+     6      1.779186   1 C  s                45     -1.543826  10 C  s         
+    20     -0.847070   3 H  s                22     -0.842911   4 H  s         
+    39      0.791231   9 H  s                24     -0.757468   5 H  s         
+    50      0.709858  11 H  s                52      0.698861  12 H  s         
+     7     -0.304032   1 C  px               47     -0.233626  10 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.352497D-01
-              MO Center=  1.0D-01,  1.5D-01,  1.1D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.902560D-01
+              MO Center=  9.0D-02, -8.6D-02, -2.1D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37     -1.054644   8 H  s                22      1.005449   4 H  s         
-    32      0.929812   6 C  py                8     -0.799333   1 C  py        
-    50     -0.758289  11 H  s                52      0.721922  12 H  s         
-    24     -0.639592   5 H  s                46     -0.632704  10 C  px        
-    35      0.588544   7 H  s                30      0.502962   6 C  s         
+    30      1.111367   6 C  s                39      0.887174   9 H  s         
+    37     -0.728947   8 H  s                20      0.678699   3 H  s         
+    50     -0.669504  11 H  s                35     -0.663245   7 H  s         
+    22     -0.646683   4 H  s                45     -0.605869  10 C  s         
+    48      0.592113  10 C  pz                8      0.519903   1 C  py        
 
- Vector   26  Occ=0.000000D+00  E= 2.530106D-01
-              MO Center= -8.4D-02, -3.4D-01,  3.6D-03, r^2= 3.6D+00
+ Vector   23  Occ=0.000000D+00  E= 1.997211D-01
+              MO Center=  2.1D-01, -2.1D-01,  2.9D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.849062   2 C  s                 6     -1.133386   1 C  s         
-    31      1.051906   6 C  px               30     -1.041552   6 C  s         
-     7     -0.977137   1 C  px               45     -0.731775  10 C  s         
-    17     -0.699161   2 C  py                8     -0.563580   1 C  py        
-    47      0.378092  10 C  py               37     -0.298640   8 H  s         
+    30      1.438159   6 C  s                35     -0.883057   7 H  s         
+    45     -0.788789  10 C  s                37     -0.775406   8 H  s         
+    22      0.729080   4 H  s                 9     -0.680361   1 C  pz        
+    20     -0.653033   3 H  s                52      0.633246  12 H  s         
+    50      0.622433  11 H  s                 6     -0.529309   1 C  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.455794D-01
-              MO Center=  8.2D-02,  2.2D-01,  7.8D-03, r^2= 4.8D+00
+ Vector   24  Occ=0.000000D+00  E= 2.076028D-01
+              MO Center= -8.2D-01,  3.0D-01, -5.4D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.331503   2 C  px               46     -1.473054  10 C  px        
-    30     -1.147565   6 C  s                52      1.146668  12 H  s         
-     6      1.091787   1 C  s                50     -1.076106  11 H  s         
-    32     -0.983648   6 C  py               31      0.953714   6 C  px        
-     8      0.944742   1 C  py                7      0.925798   1 C  px        
+    20      1.063306   3 H  s                39     -1.027645   9 H  s         
+    50      1.003636  11 H  s                22     -0.841689   4 H  s         
+     9      0.835344   1 C  pz               48     -0.805971  10 C  pz        
+    47     -0.526577  10 C  py                8      0.329141   1 C  py        
+    45     -0.269012  10 C  s                52      0.260074  12 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.305193D-01
-              MO Center=  4.6D-02,  1.2D+00,  2.3D-02, r^2= 3.4D+00
+ Vector   25  Occ=0.000000D+00  E= 2.354220D-01
+              MO Center=  2.1D-01, -1.9D-01,  2.3D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.094939   2 C  py               45     -2.905533  10 C  s         
-    47      2.845900  10 C  py               15      2.303627   2 C  s         
-     7      0.882201   1 C  px               31     -0.862941   6 C  px        
-    37      0.629201   8 H  s                22      0.603318   4 H  s         
-     6      0.503126   1 C  s                50     -0.416848  11 H  s         
+    24      1.066312   5 H  s                52     -1.011675  12 H  s         
+    35     -0.820391   7 H  s                46      0.819064  10 C  px        
+    37      0.689195   8 H  s                 8      0.679015   1 C  py        
+    22     -0.607799   4 H  s                45      0.579468  10 C  s         
+    50      0.569900  11 H  s                32     -0.479059   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.507612D-01
-              MO Center= -6.1D-02, -5.0D-01,  2.8D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.551883D-01
+              MO Center= -2.5D-01, -3.7D-02, -9.9D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.583052   6 C  px                8      0.510297   1 C  py        
-    27     -0.464359   6 C  px                7     -0.451550   1 C  px        
-     3      0.397163   1 C  px               21     -0.372479   4 H  s         
-    43      0.362798  10 C  py               36     -0.350214   8 H  s         
-     4     -0.327795   1 C  py               32      0.313325   6 C  py        
+    15      2.866013   2 C  s                 6     -1.107995   1 C  s         
+    45     -1.080359  10 C  s                 7     -0.998879   1 C  px        
+    47      0.976091  10 C  py               30     -0.734917   6 C  s         
+    16     -0.607392   2 C  px                8     -0.532789   1 C  py        
+    48     -0.373981  10 C  pz               46      0.368600  10 C  px        
+
+ Vector   27  Occ=0.000000D+00  E= 3.452381D-01
+              MO Center=  3.0D-01, -1.4D-01,  1.0D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.787186   2 C  py               16      1.351871   2 C  px        
+     7      1.274839   1 C  px               32     -1.213845   6 C  py        
+    45     -1.211942  10 C  s                37      1.152036   8 H  s         
+    47      1.138425  10 C  py                6      1.122448   1 C  s         
+    35     -1.096888   7 H  s                18     -0.769950   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.331791D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.922602   6 C  s                16     -2.590616   2 C  px        
+    31     -2.433902   6 C  px               15     -2.327202   2 C  s         
+    17      1.274737   2 C  py               32      1.168034   6 C  py        
+    18     -1.152570   2 C  pz               33     -0.984210   6 C  pz        
+     8     -0.852349   1 C  py               46      0.816299  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.503474D-01
+              MO Center= -4.0D-01,  9.6D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.587414  10 C  px                8      0.570700   1 C  py        
+    42      0.460511  10 C  px                4     -0.452707   1 C  py        
+     9     -0.370331   1 C  pz               23      0.365465   5 H  s         
+    51      0.355135  12 H  s                47     -0.348112  10 C  py        
+    15     -0.307323   2 C  s                27     -0.302057   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.898595D-01
+              MO Center= -3.7D-01, -5.7D-01,  1.7D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.072315   1 C  px                3     -0.704231   1 C  px        
+    16      0.637593   2 C  px               32     -0.560989   6 C  py        
+    46     -0.447299  10 C  px               31     -0.410481   6 C  px        
+     6      0.360150   1 C  s                48     -0.351178  10 C  pz        
+    27      0.321154   6 C  px               15     -0.300055   2 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.050995D-01
+              MO Center=  4.1D-01, -4.9D-02,  4.1D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.825007  10 C  py               29     -0.605062   6 C  pz        
+     9      0.570928   1 C  pz               33      0.553152   6 C  pz        
+    43     -0.448548  10 C  py               14     -0.386218   2 C  pz        
+    17      0.383732   2 C  py               16     -0.318890   2 C  px        
+    49     -0.283094  11 H  s                 5     -0.274301   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.176361D-01
+              MO Center=  1.8D-01,  2.2D-01, -3.8D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.705402   2 C  px               47     -0.699646  10 C  py        
+    48      0.652465  10 C  pz                8      0.609831   1 C  py        
+    15     -0.576067   2 C  s                43      0.504188  10 C  py        
+     7      0.491102   1 C  px               44     -0.481944  10 C  pz        
+    30     -0.434685   6 C  s                18      0.414571   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.675469D-01
+              MO Center= -3.0D-01,  1.5D-01, -9.6D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.925553  10 C  pz                9     -0.741611   1 C  pz        
+    47      0.608323  10 C  py               44     -0.583650  10 C  pz        
+     8     -0.579402   1 C  py                5      0.457771   1 C  pz        
+    19     -0.342464   3 H  s                38      0.341199   9 H  s         
+     4      0.318944   1 C  py               21      0.310373   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.156397D-01
+              MO Center=  5.9D-01, -2.4D-01,  3.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.689989   6 C  pz               29     -0.609523   6 C  pz        
+    17     -0.571877   2 C  py               32      0.538597   6 C  py        
+    16      0.524008   2 C  px               30     -0.500609   6 C  s         
+    28     -0.478410   6 C  py               48     -0.456738  10 C  pz        
+     9     -0.322893   1 C  pz               14      0.323610   2 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.426988D-01
+              MO Center=  3.9D-01, -6.9D-02,  1.5D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.818440   2 C  px               17      0.755540   2 C  py        
+    13     -0.644115   2 C  py               47      0.631896  10 C  py        
+    30     -0.549416   6 C  s                 8      0.515500   1 C  py        
+    34      0.474630   7 H  s                48     -0.453230  10 C  pz        
+     9     -0.396219   1 C  pz               51     -0.377292  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.522420D-01
+              MO Center=  9.1D-01, -4.7D-01,  4.7D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.647361   1 C  px               36     -0.644995   8 H  s         
+    12     -0.587902   2 C  px               31      0.491158   6 C  px        
+    17      0.470982   2 C  py               16      0.462665   2 C  px        
+    30      0.459037   6 C  s                34     -0.435028   7 H  s         
+    27     -0.410453   6 C  px               46      0.344557  10 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.819269D-01
+              MO Center= -9.8D-02, -3.2D-01,  2.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.544555   2 C  pz                9     -1.013929   1 C  pz        
+    16      1.009176   2 C  px               30     -0.951223   6 C  s         
+    45      0.741571  10 C  s                46     -0.705056  10 C  px        
+    14     -0.629689   2 C  pz                6      0.573142   1 C  s         
+    17     -0.539904   2 C  py                7     -0.487941   1 C  px        
+
+ Vector   38  Occ=0.000000D+00  E= 9.328769D-01
+              MO Center= -1.8D-01, -2.8D-02, -7.9D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.196431   1 C  py               16      1.178271   2 C  px        
+    17     -1.098968   2 C  py               48      0.996500  10 C  pz        
+    30     -0.881491   6 C  s                46     -0.825342  10 C  px        
+     9      0.725206   1 C  pz               47      0.715743  10 C  py        
+    22     -0.710096   4 H  s                50     -0.703962  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.760882D-01
+              MO Center= -6.5D-01,  1.9D-02, -3.0D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.913554   2 C  px               30     -0.810590   6 C  s         
+    18      0.689907   2 C  pz               20     -0.554156   3 H  s         
+     9     -0.543980   1 C  pz               19      0.534155   3 H  s         
+     8      0.520945   1 C  py               17     -0.497457   2 C  py        
+    38      0.483466   9 H  s                21      0.474944   4 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.934132D-01
+              MO Center=  1.9D-01,  8.7D-02, -7.6D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.428191  10 C  px               17     -1.018149   2 C  py        
+    16     -0.928649   2 C  px               52     -0.897163  12 H  s         
+     6     -0.782022   1 C  s                 9     -0.770825   1 C  pz        
+     8      0.763955   1 C  py               24      0.703622   5 H  s         
+    37     -0.696408   8 H  s                42     -0.684083  10 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.042137D+00
+              MO Center= -6.1D-01, -3.7D-02, -2.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.829346   3 H  s                18      0.697996   2 C  pz        
+    19     -0.636170   3 H  s                50     -0.531848  11 H  s         
+    39      0.526412   9 H  s                37     -0.520442   8 H  s         
+    21      0.516066   4 H  s                22     -0.484849   4 H  s         
+    49      0.486751  11 H  s                31      0.478471   6 C  px        
+
+ Vector   42  Occ=0.000000D+00  E= 1.056026D+00
+              MO Center=  6.5D-01, -4.6D-01,  4.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.386510   6 C  py               35      1.231257   7 H  s         
+    37     -1.229128   8 H  s                31      0.888546   6 C  px        
+    46     -0.790915  10 C  px               22      0.760745   4 H  s         
+    28     -0.684367   6 C  py                8     -0.596136   1 C  py        
+    52      0.551230  12 H  s                33     -0.545809   6 C  pz        
+
+ Vector   43  Occ=0.000000D+00  E= 1.084010D+00
+              MO Center= -4.9D-01,  3.6D-01, -7.7D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.130713   9 H  s                20     -0.909949   3 H  s         
+    50     -0.748030  11 H  s                38     -0.741718   9 H  s         
+    22      0.685312   4 H  s                19      0.544779   3 H  s         
+    48      0.490030  10 C  pz                9     -0.454487   1 C  pz        
+    49      0.436194  11 H  s                44     -0.423725  10 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.088109D+00
+              MO Center= -4.4D-01, -2.1D-01,  1.9D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.817463   5 H  s                24     -0.618243   5 H  s         
+    32     -0.594246   6 C  py               51     -0.576295  12 H  s         
+    46      0.508496  10 C  px               31     -0.493040   6 C  px        
+    49      0.480273  11 H  s                21     -0.471275   4 H  s         
+    22      0.456433   4 H  s                50     -0.426618  11 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.115791D+00
+              MO Center=  1.2D-01, -2.0D-01,  1.3D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.024964   5 H  s                51     -0.751691  12 H  s         
+    52      0.748435  12 H  s                23     -0.717720   5 H  s         
+    35     -0.618463   7 H  s                30      0.547783   6 C  s         
+    37     -0.524483   8 H  s                 6     -0.502153   1 C  s         
+    31      0.495518   6 C  px               16     -0.375660   2 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.147088D+00
+              MO Center= -1.3D-01,  4.9D-01, -3.8D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.027956  10 C  py               52     -0.961802  12 H  s         
+    17      0.700684   2 C  py                6     -0.612101   1 C  s         
+    16     -0.606070   2 C  px               24      0.597672   5 H  s         
+    46      0.594581  10 C  px               50     -0.596827  11 H  s         
+    31     -0.558671   6 C  px               38      0.529465   9 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.164113D+00
+              MO Center=  3.4D-04, -2.9D-01,  2.1D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.614409   2 C  px               30     -1.584790   6 C  s         
+    31      1.376931   6 C  px               17     -1.284404   2 C  py        
+    18      1.140078   2 C  pz               45      0.859319  10 C  s         
+     8      0.777806   1 C  py               35     -0.723022   7 H  s         
+    15      0.638676   2 C  s                12     -0.635013   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.429004D+00
+              MO Center=  5.0D-01, -3.4D-01,  2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.333292   6 C  s                26     -1.262209   6 C  s         
+    11     -0.926862   2 C  s                15      0.881171   2 C  s         
+    16     -0.846829   2 C  px               37     -0.627603   8 H  s         
+    35     -0.600289   7 H  s                 2     -0.549048   1 C  s         
+    45      0.544476  10 C  s                41     -0.528549  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.516657D+00
+              MO Center=  6.6D-01, -4.5D-01,  3.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.087300   2 C  py               32     -2.266135   6 C  py        
+    16      2.241661   2 C  px               45     -1.599464  10 C  s         
+    31     -1.443133   6 C  px               18     -1.343996   2 C  pz        
+     6      1.304536   1 C  s                33      1.041271   6 C  pz        
+     7      0.823952   1 C  px               35     -0.822264   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.752839D+00
+              MO Center=  4.3D-01, -2.5D-01,  1.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.627057   6 C  s                 6     -2.191282   1 C  s         
+    16     -1.827767   2 C  px               45     -1.766694  10 C  s         
+    15     -1.644477   2 C  s                26     -1.283905   6 C  s         
+     2      0.984427   1 C  s                41      0.971419  10 C  s         
+    31     -0.830626   6 C  px               32      0.732470   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.904072D+00
+              MO Center=  1.4D-01, -6.1D-03,  3.7D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.098478   2 C  s                45     -2.934031  10 C  s         
+    30     -2.383230   6 C  s                 6     -2.257044   1 C  s         
+    11     -1.651261   2 C  s                41      1.038521  10 C  s         
+     2      0.787011   1 C  s                31      0.644048   6 C  px        
+    47      0.561705  10 C  py                7     -0.547917   1 C  px        
+
+ Vector   52  Occ=0.000000D+00  E= 2.044099D+00
+              MO Center= -5.8D-01,  8.1D-02, -1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.258396   1 C  s                45     -3.846721  10 C  s         
+    17      2.181527   2 C  py               16      1.650898   2 C  px        
+     2     -1.554920   1 C  s                41      1.440011  10 C  s         
+    18     -0.873379   2 C  pz                7      0.796486   1 C  px        
+    32     -0.794879   6 C  py               47      0.761014  10 C  py        
 
 
  center of mass
  --------------
- x =  -0.00981023 y =   0.04931612 z =   0.05318565
+ x =   0.16271712 y =  -0.23747705 z =   0.11142947
 
  moments of inertia (a.u.)
  ------------------
-         200.558295245964          -4.024861595913          18.621597752242
-          -4.024861595913         213.817963943663           0.027032478052
-          18.621597752242           0.027032478052         387.872617153216
+         209.281260780586         -23.094969507665         -22.051825897382
+         -23.094969507665         248.497598739870          74.738931357628
+         -22.051825897382          74.738931357628         340.291113706562
 
      Multipole analysis of the density
      ---------------------------------
@@ -119302,19 +204382,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.023280      0.169770      0.169770     -0.362820
-     1   0 1 0     -0.202602     -0.160300     -0.160300      0.117998
-     1   0 0 1     -0.076925     -0.708835     -0.708835      1.340744
+     1   1 0 0     -0.159548     -2.125651     -2.125651      4.091754
+     1   0 1 0      0.045846      3.612568      3.612568     -7.179290
+     1   0 0 1     -0.112580     -1.454245     -1.454245      2.795910
 
-     2   2 0 0    -18.858020    -75.196172    -75.196172    131.534324
-     2   1 1 0      0.056777     -1.228385     -1.228385      2.513547
-     2   1 0 1     -0.163669      5.841380      5.841380    -11.846429
-     2   0 2 0    -19.200688    -69.948716    -69.948716    120.696745
-     2   0 1 1     -0.164072      0.041955      0.041955     -0.247982
-     2   0 0 2    -20.857158    -16.663601    -16.663601     12.470044
+     2   2 0 0    -19.124415    -71.364708    -71.364708    123.605001
+     2   1 1 0      0.367222     -7.130552     -7.130552     14.628326
+     2   1 0 1      0.059323     -6.709391     -6.709391     13.478105
+     2   0 2 0    -19.444961    -60.116968    -60.116968    100.788975
+     2   0 1 1     -0.569598     23.497637     23.497637    -47.564872
+     2   0 0 2    -20.492393    -30.821337    -30.821337     41.150282
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -119335,28 +204476,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.451598  -1.243664   0.273312    0.000356  -0.001309  -0.000449
-   2 C      -0.013194   0.255949   0.163219    0.000048   0.000024   0.002821
-   3 H      -2.750342  -2.242346  -1.527157   -0.000560  -0.001027  -0.000517
-   4 H      -4.071813  -0.010972   0.607515    0.001773  -0.000049  -0.000855
-   5 H      -2.372424  -2.695701   1.751710    0.000250  -0.001388  -0.001250
-   6 C       2.324115  -1.335215  -0.197523   -0.000234   0.000802   0.001259
-   7 H       2.446752  -2.866303   1.188391    0.000536   0.001278  -0.000002
-   8 H       4.058605  -0.215705  -0.111163    0.000317  -0.000595   0.000409
-   9 H       2.145813  -2.152993  -2.087586   -0.005910   0.006630   0.002116
-  10 C       0.109713   2.767386   0.034884    0.000964  -0.000389  -0.000583
-  11 H      -1.561389   3.949456   0.111719    0.000189  -0.001354  -0.000752
-  12 H       1.927759   3.685826  -0.236034    0.002270  -0.002625  -0.002198
+   1 C      -2.260839  -1.550901   0.363638   -0.000176   0.000783  -0.002098
+   2 C       0.304307  -0.284134   0.275561   -0.000797   0.001355  -0.001123
+   3 H      -2.892252  -2.083194  -1.547491   -0.002062  -0.001075  -0.001010
+   4 H      -3.692634  -0.264660   1.132987    0.000101   0.000106  -0.001268
+   5 H      -2.190693  -3.257054   1.519358    0.001517   0.001777  -0.001314
+   6 C       2.419190  -1.316074   1.153344   -0.000351   0.000325  -0.005540
+   7 H       2.401851  -3.086549   2.169196   -0.002288   0.004161  -0.000615
+   8 H       4.217138  -0.358887   0.907899   -0.001020   0.001733  -0.002391
+   9 H       0.024528   1.463934  -3.146262    0.005371  -0.014900   0.006587
+  10 C       0.377007   2.130102  -1.216496   -0.000866   0.001644   0.001999
+  11 H      -1.043658   3.488540  -0.542187    0.001246   0.002719   0.006913
+  12 H       2.229479   3.044628  -1.153874   -0.000674   0.001372  -0.000142
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     2
- neb: final energy  -156.37102965925698     
+ neb: final energy  -156.36932465975542     
  neb: running bead                     3
 
                                  NWChem DFT Module
@@ -119366,6 +204507,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -119382,9 +204533,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -119413,7 +204564,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -119425,315 +204576,568 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    843.5
-   Time prior to 1st pass:    843.5
+   Time after variat. SCF:    135.1
+   Time prior to 1st pass:    135.1
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214458
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.929D+05 #integrals = 8.786D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1143687
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3616467971 -2.76D+02  1.33D-04  4.07D-05   844.0
- d= 0,ls=0.0,diis     2   -156.3616559559 -9.16D-06  2.92D-05  6.93D-07   844.4
- d= 0,ls=0.0,diis     3   -156.3616559835 -2.76D-08  1.45D-05  9.29D-07   844.6
- d= 0,ls=0.0,diis     4   -156.3616561005 -1.17D-07  3.44D-06  3.63D-08   844.9
- d= 0,ls=0.0,diis     5   -156.3616561045 -4.04D-09  1.18D-06  5.85D-09   845.2
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3616561053 -7.89D-10  1.84D-07  4.26D-11   845.5
- d= 0,ls=0.0,diis     7   -156.3616561053 -7.39D-12  5.34D-08  2.27D-12   845.8
+ d= 0,ls=0.0,diis     1   -156.3712805589 -2.76D+02  1.80D-06  3.24D-09   135.2
+ d= 0,ls=0.0,diis     2   -156.3712805582  7.38D-10  1.22D-06  8.88D-09   135.2
 
 
-         Total DFT energy =     -156.361656105342
-      One electron energy =     -446.153133514767
-           Coulomb energy =      194.352315534560
-    Exchange-Corr. energy =      -24.602552316002
- Nuclear repulsion energy =      120.041714190867
+         Total DFT energy =     -156.371280558176
+      One electron energy =     -445.402005429151
+           Coulomb energy =      193.973897119611
+    Exchange-Corr. energy =      -24.599785351655
+ Nuclear repulsion energy =      119.656613103019
 
- Numeric. integr. density =       31.999981961059
+ Numeric. integr. density =       31.999992095483
 
-     Total iterative time =      2.3s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009844D+01
-              MO Center=  5.5D-02,  1.5D+00,  1.5D-02, r^2= 3.1D-02
+ Vector    1  Occ=2.000000D+00  E=-1.012800D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.4D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985184  10 C  s         
+    10      0.985440   2 C  s                11      0.110130   2 C  s         
+    15     -0.095756   2 C  s                30      0.033362   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.091961D-01
-              MO Center=  5.7D-02,  4.7D-02,  4.1D-02, r^2= 1.7D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011350D+01
+              MO Center= -1.2D+00, -8.0D-01,  1.8D-01, r^2= 1.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.340142   2 C  s                30      0.252438   6 C  s         
-     6      0.222204   1 C  s                45      0.185371  10 C  s         
-    11      0.168506   2 C  s                10     -0.162128   2 C  s         
+     1      0.980208   1 C  s                 2      0.112146   1 C  s         
+    40     -0.107915  10 C  s                 6     -0.095128   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.917684D-01
-              MO Center= -4.9D-01, -5.4D-01,  7.6D-02, r^2= 2.6D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011108D+01
+              MO Center=  1.8D-01,  1.1D+00, -6.4D-01, r^2= 1.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.535881   1 C  s                30     -0.355057   6 C  s         
-     1     -0.175684   1 C  s                 2      0.166299   1 C  s         
+    40      0.980100  10 C  s                41      0.111700  10 C  s         
+     1      0.106652   1 C  s                45     -0.093098  10 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.771371D-01
-              MO Center=  3.5D-01,  3.8D-01, -1.3D-03, r^2= 2.6D+00
+ Vector    4  Occ=2.000000D+00  E=-1.009989D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.2D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.413136  10 C  s                30      0.400088   6 C  s         
-    13     -0.194175   2 C  py               41     -0.169239  10 C  s         
-    40      0.161671  10 C  s         
+    25      0.985132   6 C  s                26      0.106534   6 C  s         
+    30     -0.081368   6 C  s                15      0.025488   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.171765D-01
-              MO Center=  4.1D-02,  4.2D-01,  3.8D-02, r^2= 3.5D+00
+ Vector    5  Occ=2.000000D+00  E=-8.054117D-01
+              MO Center=  1.2D-01, -1.2D-01,  5.6D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.477021   2 C  s                45     -0.285061  10 C  s         
-    43     -0.203365  10 C  py               30     -0.201915   6 C  s         
-     6     -0.186655   1 C  s                27     -0.150504   6 C  px        
+    15      0.332856   2 C  s                45      0.244387  10 C  s         
+     6      0.233523   1 C  s                30      0.196092   6 C  s         
+    11      0.171361   2 C  s                10     -0.162315   2 C  s         
+    26      0.112537   6 C  s                40     -0.102410  10 C  s         
+    25     -0.101884   6 C  s                41      0.101585  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.529088D-01
-              MO Center=  4.1D-02,  3.6D-01,  6.4D-02, r^2= 3.3D+00
+ Vector    6  Occ=2.000000D+00  E=-6.907703D-01
+              MO Center= -5.5D-01, -5.7D-02, -1.3D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.255159  10 C  px               12      0.191960   2 C  px        
-    28      0.185523   6 C  py               46      0.164697  10 C  px        
-    49     -0.159861  11 H  s         
+     6      0.502020   1 C  s                45     -0.416753  10 C  s         
+     1     -0.164314   1 C  s                 2      0.155370   1 C  s         
+    40      0.136054  10 C  s                41     -0.127921  10 C  s         
+    13     -0.100618   2 C  py               23      0.099792   5 H  s         
+    12     -0.098116   2 C  px               19      0.092992   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.443893D-01
-              MO Center=  5.4D-03,  1.1D-01,  8.5D-02, r^2= 3.5D+00
+ Vector    7  Occ=2.000000D+00  E=-6.787227D-01
+              MO Center=  4.9D-01, -1.3D-01,  1.3D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.214695   2 C  py               27      0.209646   6 C  px        
-    43     -0.202345  10 C  py                3     -0.174261   1 C  px        
-    21      0.152694   4 H  s                36      0.151334   8 H  s         
+    30      0.415125   6 C  s                45     -0.348215  10 C  s         
+     6     -0.224001   1 C  s                26      0.172450   6 C  s         
+    25     -0.163840   6 C  s                12      0.153010   2 C  px        
+    40      0.113436  10 C  s                41     -0.108584  10 C  s         
+    34      0.096771   7 H  s                13     -0.094003   2 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.358121D-01
-              MO Center=  9.0D-02, -5.6D-01, -6.6D-02, r^2= 2.9D+00
+ Vector    8  Occ=2.000000D+00  E=-5.191199D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.257902   6 C  pz                5      0.200275   1 C  pz        
-    33      0.183770   6 C  pz               38     -0.177777   9 H  s         
-    39     -0.159188   9 H  s         
+    15      0.468246   2 C  s                30     -0.281374   6 C  s         
+    45     -0.193138  10 C  s                 6     -0.186737   1 C  s         
+    27     -0.179140   6 C  px                3      0.144291   1 C  px        
+    43     -0.141571  10 C  py               11      0.138224   2 C  s         
+    10     -0.134432   2 C  s                34     -0.124889   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.874212D-01
-              MO Center= -4.6D-01, -8.1D-01, -1.2D-01, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.518001D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.5D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.306894   1 C  pz                9      0.245145   1 C  pz        
-    29     -0.219215   6 C  pz               19     -0.209436   3 H  s         
-    20     -0.196763   3 H  s                33     -0.176301   6 C  pz        
+    28      0.227750   6 C  py                3     -0.170044   1 C  px        
+    34     -0.158465   7 H  s                32      0.144878   6 C  py        
+    13      0.144031   2 C  py               12      0.136808   2 C  px        
+    36      0.133077   8 H  s                42      0.127651  10 C  px        
+    35     -0.126722   7 H  s                27      0.117517   6 C  px        
 
- Vector   13  Occ=2.000000D+00  E=-3.718836D-01
-              MO Center= -5.1D-01, -1.1D-02,  2.0D-01, r^2= 3.7D+00
+ Vector   10  Occ=2.000000D+00  E=-4.440502D-01
+              MO Center=  1.7D-01, -1.8D-01,  1.2D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.277522   1 C  py                8      0.218739   1 C  py        
-    42      0.201685  10 C  px               21      0.171238   4 H  s         
-    23     -0.171090   5 H  s                24     -0.167618   5 H  s         
-    22      0.157889   4 H  s                51      0.154968  12 H  s         
-    52      0.152630  12 H  s         
+    27      0.196769   6 C  px                4      0.194169   1 C  py        
+    42     -0.177468  10 C  px               12     -0.175079   2 C  px        
+    23     -0.153506   5 H  s                51     -0.147378  12 H  s         
+     8      0.138786   1 C  py               30      0.132534   6 C  s         
+    43     -0.132315  10 C  py               46     -0.130685  10 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.614336D-01
-              MO Center=  6.4D-01, -3.0D-01,  7.5D-02, r^2= 2.9D+00
+ Vector   11  Occ=2.000000D+00  E=-4.335256D-01
+              MO Center= -4.7D-01,  2.6D-01, -3.5D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.266764   6 C  py               13     -0.237207   2 C  py        
-    32      0.214757   6 C  py               43      0.209105  10 C  py        
-    36      0.184663   8 H  s                37      0.184571   8 H  s         
-    35     -0.158804   7 H  s                34     -0.150441   7 H  s         
+    44      0.224044  10 C  pz                5      0.182788   1 C  pz        
+    48      0.163229  10 C  pz               38     -0.161246   9 H  s         
+    39     -0.145132   9 H  s                 4      0.136154   1 C  py        
+     9      0.133691   1 C  pz               43      0.134254  10 C  py        
+    49      0.129898  11 H  s                21      0.128162   4 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.304527D-01
-              MO Center=  4.1D-02,  2.1D-01,  4.8D-02, r^2= 3.1D+00
+ Vector   12  Occ=2.000000D+00  E=-3.862666D-01
+              MO Center= -8.0D-01,  7.7D-02, -3.6D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.292181   2 C  px                3     -0.225450   1 C  px        
-    27     -0.220696   6 C  px               16      0.205597   2 C  px        
-     7     -0.185634   1 C  px               31     -0.173922   6 C  px        
-    42     -0.169455  10 C  px               50      0.163493  11 H  s         
+     5      0.265852   1 C  pz                9      0.212555   1 C  pz        
+    44     -0.204469  10 C  pz               19     -0.185019   3 H  s         
+    20     -0.170060   3 H  s                48     -0.163013  10 C  pz        
+    38      0.159004   9 H  s                43     -0.152987  10 C  py        
+    21      0.151096   4 H  s                49     -0.142776  11 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.374602D-01
-              MO Center=  2.9D-02,  6.7D-01,  4.8D-02, r^2= 2.1D+00
+ Vector   13  Occ=2.000000D+00  E=-3.697916D-01
+              MO Center= -2.6D-01, -4.8D-01,  2.5D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.371632  10 C  pz               44      0.345265  10 C  pz        
-    18      0.318541   2 C  pz               14      0.307586   2 C  pz        
+     4      0.210314   1 C  py               23     -0.195479   5 H  s         
+    24     -0.183852   5 H  s                27     -0.179818   6 C  px        
+     8      0.170015   1 C  py               42      0.168019  10 C  px        
+     3     -0.150841   1 C  px                5     -0.145033   1 C  pz        
+    36     -0.140249   8 H  s                37     -0.137540   8 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.308986D-02
-              MO Center= -3.4D-02,  5.6D-01,  4.8D-02, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.624042D-01
+              MO Center=  1.9D-01,  4.5D-01, -2.0D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.617631   2 C  pz               48     -0.619874  10 C  pz        
-    20      0.404304   3 H  s                14      0.371546   2 C  pz        
-    39      0.351481   9 H  s                44     -0.327511  10 C  pz        
-     6     -0.159908   1 C  s         
+    42      0.256751  10 C  px               12     -0.231516   2 C  px        
+    46      0.214636  10 C  px                3      0.179187   1 C  px        
+    51      0.168762  12 H  s                27      0.167744   6 C  px        
+    52      0.164621  12 H  s                16     -0.144413   2 C  px        
+    50     -0.144288  11 H  s                 7      0.137675   1 C  px        
 
- Vector   18  Occ=0.000000D+00  E= 1.172096D-01
-              MO Center=  5.1D-02, -4.3D-01,  9.6D-03, r^2= 6.0D+00
+ Vector   15  Occ=2.000000D+00  E=-3.338108D-01
+              MO Center=  2.9D-01, -2.1D-01,  1.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.245517   1 C  s                30      1.178637   6 C  s         
-    24     -0.729240   5 H  s                35     -0.658903   7 H  s         
-    39     -0.632594   9 H  s                37     -0.622342   8 H  s         
-    22     -0.610933   4 H  s                45      0.596010  10 C  s         
-    20     -0.579731   3 H  s                52     -0.563947  12 H  s         
+    13      0.243898   2 C  py               43     -0.215769  10 C  py        
+     3     -0.185103   1 C  px               17      0.168230   2 C  py        
+    47     -0.166453  10 C  py               35      0.160266   7 H  s         
+     4     -0.159431   1 C  py               44      0.157529  10 C  pz        
+    28     -0.150759   6 C  py               37     -0.146560   8 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.587605D-01
-              MO Center=  4.4D-01, -2.3D-01,  1.0D-01, r^2= 5.5D+00
+ Vector   16  Occ=2.000000D+00  E=-2.410615D-01
+              MO Center=  6.0D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.935537   8 H  s                35     -0.715315   7 H  s         
-    32     -0.701754   6 C  py               22      0.696182   4 H  s         
-    52      0.696465  12 H  s                 8     -0.691737   1 C  py        
-    24     -0.651576   5 H  s                39     -0.580224   9 H  s         
-    45     -0.504859  10 C  s                31     -0.486942   6 C  px        
+    33      0.331364   6 C  pz               29      0.305073   6 C  pz        
+    18      0.278093   2 C  pz               14      0.268843   2 C  pz        
+    32      0.180614   6 C  py               28      0.169561   6 C  py        
+    13      0.144528   2 C  py               17      0.142066   2 C  py        
+    39      0.132010   9 H  s                20      0.128094   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.694310D-01
-              MO Center= -3.9D-01,  6.9D-01,  1.2D-01, r^2= 5.1D+00
+ Vector   17  Occ=0.000000D+00  E= 3.659544D-02
+              MO Center=  5.2D-01, -3.5D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.155324  11 H  s                46      0.791771  10 C  px        
-    22      0.746012   4 H  s                52     -0.720899  12 H  s         
-     7      0.674909   1 C  px               35      0.473705   7 H  s         
-    31      0.413110   6 C  px               24     -0.399547   5 H  s         
-    16      0.360743   2 C  px               37     -0.358390   8 H  s         
+    33     -0.554508   6 C  pz               18      0.528644   2 C  pz        
+    14      0.324367   2 C  pz               20      0.325914   3 H  s         
+    32     -0.312250   6 C  py               17      0.303907   2 C  py        
+    39      0.298587   9 H  s                29     -0.292735   6 C  pz        
+    22     -0.216229   4 H  s                50     -0.201987  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.795179D-01
-              MO Center= -1.4D-01,  4.2D-02, -2.2D-01, r^2= 5.7D+00
+ Vector   18  Occ=0.000000D+00  E= 1.190142D-01
+              MO Center= -2.2D-01,  5.2D-02, -1.3D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.047162  10 C  s                52     -0.856359  12 H  s         
-    20      0.814082   3 H  s                39      0.731717   9 H  s         
-    22      0.686918   4 H  s                 6     -0.682905   1 C  s         
-    33      0.621840   6 C  pz               35     -0.620255   7 H  s         
-     9      0.595171   1 C  pz               50     -0.535298  11 H  s         
+     6      1.251134   1 C  s                45      1.217744  10 C  s         
+    52     -0.667976  12 H  s                22     -0.663661   4 H  s         
+    24     -0.655534   5 H  s                30      0.645711   6 C  s         
+    50     -0.637952  11 H  s                20     -0.627017   3 H  s         
+    39     -0.628607   9 H  s                37     -0.543122   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.838678D-01
-              MO Center= -9.6D-02, -8.8D-01, -1.5D-01, r^2= 5.5D+00
+ Vector   19  Occ=0.000000D+00  E= 1.570790D-01
+              MO Center= -8.3D-02,  2.1D-01, -1.3D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.729330   1 C  s                30     -1.598658   6 C  s         
-    39      1.041762   9 H  s                24     -0.909080   5 H  s         
-    20     -0.757218   3 H  s                37      0.669897   8 H  s         
-    22     -0.663977   4 H  s                35      0.527337   7 H  s         
-    33      0.361692   6 C  pz               16      0.312721   2 C  px        
+    52      0.860944  12 H  s                46     -0.800886  10 C  px        
+    24      0.749275   5 H  s                50     -0.689336  11 H  s         
+    22     -0.651767   4 H  s                39     -0.638672   9 H  s         
+    37      0.571015   8 H  s                20     -0.515979   3 H  s         
+     8      0.485533   1 C  py                7     -0.437040   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.037150D-01
-              MO Center= -3.4D-02,  1.9D-01,  9.2D-02, r^2= 6.0D+00
+ Vector   20  Occ=0.000000D+00  E= 1.679624D-01
+              MO Center=  5.1D-01, -5.6D-01,  4.4D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.384840  10 C  s                50     -0.902853  11 H  s         
-    30     -0.861177   6 C  s                 9     -0.753556   1 C  pz        
-    20     -0.727275   3 H  s                52     -0.699609  12 H  s         
-    37      0.677080   8 H  s                35      0.649741   7 H  s         
-    24      0.641198   5 H  s                33     -0.596817   6 C  pz        
+    35      1.040489   7 H  s                37     -0.889752   8 H  s         
+    32      0.680362   6 C  py               24      0.668834   5 H  s         
+     8      0.584261   1 C  py                6      0.450791   1 C  s         
+    45     -0.437538  10 C  s                52     -0.439170  12 H  s         
+    22     -0.418051   4 H  s                50      0.410917  11 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.084608D-01
-              MO Center= -8.0D-02, -9.7D-01, -1.8D-01, r^2= 4.7D+00
+ Vector   21  Occ=0.000000D+00  E= 1.836865D-01
+              MO Center= -6.7D-01,  7.1D-02, -3.1D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.088662   3 H  s                39     -0.957074   9 H  s         
-    35      0.939472   7 H  s                 9      0.927725   1 C  pz        
-    33     -0.891274   6 C  pz               24     -0.671113   5 H  s         
-    22     -0.537446   4 H  s                30     -0.502266   6 C  s         
-    37      0.486434   8 H  s                15      0.340960   2 C  s         
+     6      1.747679   1 C  s                45     -1.567971  10 C  s         
+    20     -0.836549   3 H  s                24     -0.829014   5 H  s         
+    39      0.801160   9 H  s                22     -0.758608   4 H  s         
+    50      0.723487  11 H  s                52      0.706682  12 H  s         
+     7     -0.283261   1 C  px               47     -0.250063  10 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.334036D-01
-              MO Center=  2.2D-02,  7.2D-02,  2.4D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.900749D-01
+              MO Center=  3.1D-01, -1.8D-01, -1.2D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.948493   4 H  s                32      0.949213   6 C  py        
-    37     -0.936162   8 H  s                50     -0.851664  11 H  s         
-    24     -0.798125   5 H  s                35      0.782168   7 H  s         
-     8     -0.768114   1 C  py               46     -0.653921  10 C  px        
-    52      0.651023  12 H  s                15     -0.596964   2 C  s         
+    30      1.259021   6 C  s                39      0.843738   9 H  s         
+    37     -0.811794   8 H  s                35     -0.750995   7 H  s         
+    45     -0.728054  10 C  s                20      0.616659   3 H  s         
+    22     -0.590697   4 H  s                50     -0.547058  11 H  s         
+    52      0.535517  12 H  s                48      0.522183  10 C  pz        
 
- Vector   26  Occ=0.000000D+00  E= 2.578856D-01
-              MO Center= -1.2D-01, -3.3D-01,  1.7D-02, r^2= 3.7D+00
+ Vector   23  Occ=0.000000D+00  E= 2.001946D-01
+              MO Center= -8.4D-02, -2.5D-01,  2.1D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.832473   2 C  s                 6     -1.144228   1 C  s         
-    31      1.100426   6 C  px               30     -1.030051   6 C  s         
-     7     -0.941089   1 C  px               45     -0.742170  10 C  s         
-    17     -0.683049   2 C  py                8     -0.662813   1 C  py        
-    37     -0.444953   8 H  s                47      0.400559  10 C  py        
+    30      1.301696   6 C  s                22      0.817877   4 H  s         
+    35     -0.812003   7 H  s                20     -0.790602   3 H  s         
+     9     -0.783794   1 C  pz               37     -0.672832   8 H  s         
+    45     -0.656445  10 C  s                50      0.629215  11 H  s         
+    52      0.532439  12 H  s                48     -0.518831  10 C  pz        
 
- Vector   27  Occ=0.000000D+00  E= 3.443454D-01
-              MO Center=  1.5D-01,  2.4D-01,  1.2D-02, r^2= 4.8D+00
+ Vector   24  Occ=0.000000D+00  E= 2.065744D-01
+              MO Center= -7.5D-01,  4.2D-01, -5.6D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.288934   2 C  px               46     -1.454435  10 C  px        
-    30     -1.179132   6 C  s                52      1.181215  12 H  s         
-     6      1.041357   1 C  s                50     -1.042067  11 H  s         
-    31      0.999753   6 C  px                8      0.942439   1 C  py        
-    32     -0.944287   6 C  py                7      0.855204   1 C  px        
+    39     -1.054919   9 H  s                50      1.056803  11 H  s         
+    20      0.981909   3 H  s                22     -0.827687   4 H  s         
+    48     -0.826865  10 C  pz                9      0.765041   1 C  pz        
+    47     -0.565726  10 C  py                8      0.347945   1 C  py        
+    52      0.258147  12 H  s                45     -0.248793  10 C  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.183905D-01
-              MO Center=  4.4D-02,  1.2D+00,  3.2D-02, r^2= 3.3D+00
+ Vector   25  Occ=0.000000D+00  E= 2.353071D-01
+              MO Center=  2.3D-01, -1.2D-01,  1.8D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.079473   2 C  py               45     -2.946555  10 C  s         
-    47      2.765486  10 C  py               15      2.289920   2 C  s         
-     7      0.889201   1 C  px               31     -0.806965   6 C  px        
-    37      0.583022   8 H  s                 6      0.561219   1 C  s         
-    22      0.531021   4 H  s                32     -0.391145   6 C  py        
+    24      1.037844   5 H  s                52     -1.041872  12 H  s         
+    46      0.837007  10 C  px               35     -0.776355   7 H  s         
+    37      0.716326   8 H  s                 8      0.671641   1 C  py        
+    22     -0.612347   4 H  s                50      0.559021  11 H  s         
+    45      0.516427  10 C  s                32     -0.475830   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.527813D-01
-              MO Center= -1.1D-01, -4.6D-01,  6.3D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.531971D-01
+              MO Center= -2.5D-01, -2.7D-02, -9.7D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.602481   6 C  px                8      0.585418   1 C  py        
-    27     -0.454368   6 C  px               43      0.383852  10 C  py        
-     7     -0.369090   1 C  px               21     -0.370181   4 H  s         
-     3      0.359991   1 C  px                4     -0.352181   1 C  py        
-    36     -0.335931   8 H  s                23      0.291043   5 H  s         
+    15      2.862059   2 C  s                 6     -1.121985   1 C  s         
+    45     -1.063478  10 C  s                 7     -0.989785   1 C  px        
+    47      0.949817  10 C  py               30     -0.727692   6 C  s         
+    16     -0.604476   2 C  px                8     -0.532752   1 C  py        
+    48     -0.415578  10 C  pz               18     -0.361247   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.455413D-01
+              MO Center=  2.9D-01, -1.5D-01,  1.0D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.793123   2 C  py               16      1.320094   2 C  px        
+     7      1.283703   1 C  px               32     -1.191521   6 C  py        
+    45     -1.172967  10 C  s                37      1.142484   8 H  s         
+    47      1.131741  10 C  py                6      1.116485   1 C  s         
+    35     -1.090500   7 H  s                18     -0.783504   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.332530D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.904892   6 C  s                16     -2.595042   2 C  px        
+    31     -2.420620   6 C  px               15     -2.322653   2 C  s         
+    17      1.244146   2 C  py               32      1.179530   6 C  py        
+    18     -1.165831   2 C  pz               33     -1.007192   6 C  pz        
+     8     -0.853867   1 C  py               46      0.815384  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.501517D-01
+              MO Center= -3.9D-01,  8.2D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.590160  10 C  px                8      0.563432   1 C  py        
+    42      0.457475  10 C  px                4     -0.446639   1 C  py        
+     9     -0.374404   1 C  pz               23      0.368606   5 H  s         
+    51      0.354008  12 H  s                47     -0.323331  10 C  py        
+    27     -0.310634   6 C  px               15     -0.287710   2 C  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.904206D-01
+              MO Center= -3.4D-01, -5.3D-01,  1.6D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.065361   1 C  px                3     -0.695337   1 C  px        
+    16      0.597062   2 C  px               32     -0.585629   6 C  py        
+    46     -0.453904  10 C  px               31     -0.409400   6 C  px        
+    48     -0.362058  10 C  pz                6      0.342529   1 C  s         
+    27      0.305754   6 C  px               47      0.294537  10 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.026081D-01
+              MO Center=  3.9D-01, -4.7D-02,  3.1D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.802608  10 C  py               29     -0.595507   6 C  pz        
+     9      0.566439   1 C  pz               33      0.532831   6 C  pz        
+    43     -0.446523  10 C  py               14     -0.390445   2 C  pz        
+    17      0.365128   2 C  py               16     -0.351149   2 C  px        
+    49     -0.283960  11 H  s                 5     -0.266408   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.156711D-01
+              MO Center=  1.7D-01,  2.1D-01, -3.8D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.710217  10 C  py               16      0.704292   2 C  px        
+    48      0.669651  10 C  pz                8      0.607092   1 C  py        
+    15     -0.609271   2 C  s                43      0.501883  10 C  py        
+     7      0.498426   1 C  px               44     -0.476097  10 C  pz        
+    30     -0.432019   6 C  s                18      0.424503   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.677420D-01
+              MO Center= -3.4D-01,  1.3D-01, -8.8D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.911880  10 C  pz                9     -0.793397   1 C  pz        
+     8     -0.574959   1 C  py               44     -0.566647  10 C  pz        
+    47      0.557887  10 C  py                5      0.478610   1 C  pz        
+    19     -0.346211   3 H  s                38      0.341583   9 H  s         
+     4      0.331088   1 C  py               21      0.308000   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.137485D-01
+              MO Center=  6.5D-01, -2.9D-01,  3.5D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.751198   6 C  pz               29     -0.662590   6 C  pz        
+    32      0.516138   6 C  py               17     -0.492170   2 C  py        
+    28     -0.458181   6 C  py               16      0.428225   2 C  px        
+    48     -0.401459  10 C  pz               30     -0.379205   6 C  s         
+    14      0.336330   2 C  pz                9     -0.286280   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.424808D-01
+              MO Center=  3.1D-01, -1.4D-01,  1.5D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.868712   2 C  py               16      0.721822   2 C  px        
+    47      0.690784  10 C  py               13     -0.644342   2 C  py        
+     8      0.508282   1 C  py               48     -0.505888  10 C  pz        
+    34      0.480891   7 H  s                 7      0.459245   1 C  px        
+    30     -0.398206   6 C  s                51     -0.362017  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.511415D-01
+              MO Center=  9.6D-01, -5.2D-01,  4.9D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.650530   8 H  s                 7      0.643286   1 C  px        
+    12     -0.560854   2 C  px               31      0.532049   6 C  px        
+    30      0.504479   6 C  s                34     -0.462463   7 H  s         
+    17      0.435440   2 C  py               27     -0.434253   6 C  px        
+    16      0.388402   2 C  px               46      0.368827  10 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.868757D-01
+              MO Center= -7.8D-02, -1.9D-01,  1.4D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.527688   2 C  pz               16      1.192132   2 C  px        
+    30     -1.066217   6 C  s                 9     -1.049920   1 C  pz        
+    46     -0.760446  10 C  px               45      0.742236  10 C  s         
+     6      0.638081   1 C  s                14     -0.594810   2 C  pz        
+    48     -0.477881  10 C  pz               20     -0.475006   3 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.341489D-01
+              MO Center= -1.7D-01, -2.0D-02, -8.6D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.190432   2 C  px                8      1.180491   1 C  py        
+    17     -1.064476   2 C  py               48      0.969211  10 C  pz        
+    30     -0.875548   6 C  s                46     -0.859179  10 C  px        
+     9      0.737347   1 C  pz               22     -0.712157   4 H  s         
+    47      0.703663  10 C  py               50     -0.705848  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.747019D-01
+              MO Center= -6.1D-01,  7.8D-02, -3.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.947014   2 C  px               30     -0.803806   6 C  s         
+    18      0.637709   2 C  pz               19      0.520607   3 H  s         
+     8      0.496694   1 C  py               38      0.492691   9 H  s         
+    20     -0.488089   3 H  s                17     -0.481690   2 C  py        
+    21      0.479412   4 H  s                49      0.460912  11 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.941685D-01
+              MO Center=  1.7D-01,  5.4D-03, -4.3D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.385829  10 C  px               17     -1.032348   2 C  py        
+    16     -0.877502   2 C  px               52     -0.859769  12 H  s         
+     8      0.810205   1 C  py                9     -0.774941   1 C  pz        
+     6     -0.759760   1 C  s                24      0.734304   5 H  s         
+    37     -0.700677   8 H  s                35      0.678990   7 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042285D+00
+              MO Center= -6.0D-01,  2.1D-02, -3.1D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.802556   3 H  s                18      0.696190   2 C  pz        
+    19     -0.622007   3 H  s                39      0.563880   9 H  s         
+    50     -0.560939  11 H  s                21      0.508616   4 H  s         
+    38     -0.501965   9 H  s                49      0.496737  11 H  s         
+    37     -0.486931   8 H  s                22     -0.480320   4 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.054880D+00
+              MO Center=  6.9D-01, -4.7D-01,  4.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.399725   6 C  py               35      1.246886   7 H  s         
+    37     -1.221742   8 H  s                31      0.867821   6 C  px        
+    46     -0.785481  10 C  px               22      0.736458   4 H  s         
+    28     -0.693779   6 C  py                8     -0.588089   1 C  py        
+    33     -0.548208   6 C  pz               52      0.550203  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.081548D+00
+              MO Center= -6.6D-01,  3.5D-01, -7.5D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.109579   9 H  s                20     -0.957995   3 H  s         
+    50     -0.823061  11 H  s                22      0.756541   4 H  s         
+    38     -0.717769   9 H  s                19      0.569263   3 H  s         
+     9     -0.520413   1 C  pz               48      0.515247  10 C  pz        
+    49      0.488882  11 H  s                44     -0.435192  10 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.088873D+00
+              MO Center= -3.4D-01, -2.8D-01,  2.0D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.844121   5 H  s                24     -0.649678   5 H  s         
+    51     -0.621351  12 H  s                32     -0.602237   6 C  py        
+    46      0.498346  10 C  px               31     -0.495012   6 C  px        
+    17     -0.461052   2 C  py               49      0.423339  11 H  s         
+    16     -0.416303   2 C  px               21     -0.402138   4 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.114409D+00
+              MO Center=  3.1D-01, -9.0D-02,  9.8D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.954844   5 H  s                52      0.853138  12 H  s         
+    51     -0.797690  12 H  s                23     -0.683771   5 H  s         
+    35     -0.626368   7 H  s                37     -0.593743   8 H  s         
+    31      0.576600   6 C  px               30      0.484523   6 C  s         
+     6     -0.455810   1 C  s                27     -0.385410   6 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.148134D+00
+              MO Center= -4.3D-01,  4.5D-01, -4.1D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.935411  10 C  py               52     -0.917816  12 H  s         
+    24      0.690851   5 H  s                 8      0.668069   1 C  py        
+    46      0.606486  10 C  px                6     -0.585342   1 C  s         
+    50     -0.578747  11 H  s                49      0.519672  11 H  s         
+    38      0.517049   9 H  s                39     -0.474955   9 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.164840D+00
+              MO Center=  1.2D-01, -2.6D-01,  2.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.697502   2 C  px               30     -1.635643   6 C  s         
+    31      1.416772   6 C  px               17     -1.361972   2 C  py        
+    18      1.226436   2 C  pz               45      0.784568  10 C  s         
+    35     -0.740328   7 H  s                 8      0.689554   1 C  py        
+    37     -0.678857   8 H  s                15      0.674894   2 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.427232D+00
+              MO Center=  4.9D-01, -3.3D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.315688   6 C  s                26     -1.257270   6 C  s         
+    11     -0.927162   2 C  s                15      0.887906   2 C  s         
+    16     -0.831440   2 C  px               37     -0.624107   8 H  s         
+    35     -0.596992   7 H  s                45      0.548055  10 C  s         
+     2     -0.544478   1 C  s                41     -0.537394  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.515225D+00
+              MO Center=  6.5D-01, -4.4D-01,  3.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.084296   2 C  py               32     -2.256931   6 C  py        
+    16      2.228993   2 C  px               45     -1.554709  10 C  s         
+    31     -1.420143   6 C  px               18     -1.339423   2 C  pz        
+     6      1.303959   1 C  s                33      1.024767   6 C  pz        
+     7      0.830763   1 C  px               35     -0.811005   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.749492D+00
+              MO Center=  4.4D-01, -2.5D-01,  1.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.671146   6 C  s                 6     -2.120498   1 C  s         
+    16     -1.822857   2 C  px               45     -1.781767  10 C  s         
+    15     -1.709144   2 C  s                26     -1.294173   6 C  s         
+    41      0.969039  10 C  s                 2      0.959605   1 C  s         
+    31     -0.850996   6 C  px               32      0.700784   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.907344D+00
+              MO Center=  1.0D-01, -3.2D-02,  3.4D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.038085   2 C  s                45     -2.871305  10 C  s         
+     6     -2.404903   1 C  s                30     -2.292939   6 C  s         
+    11     -1.643094   2 C  s                41      1.016093  10 C  s         
+     2      0.842474   1 C  s                31      0.613126   6 C  px        
+     7     -0.571304   1 C  px               47      0.522278  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.040266D+00
+              MO Center= -5.7D-01,  1.0D-01, -2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.196725   1 C  s                45     -3.895111  10 C  s         
+    17      2.178027   2 C  py               16      1.629819   2 C  px        
+     2     -1.542195   1 C  s                41      1.451279  10 C  s         
+    18     -0.905449   2 C  pz               32     -0.823269   6 C  py        
+     7      0.777444   1 C  px               47      0.740510  10 C  py        
 
 
  center of mass
  --------------
- x =  -0.02295757 y =   0.06642703 z =   0.10648135
+ x =   0.16345788 y =  -0.23575051 z =   0.10787190
 
  moments of inertia (a.u.)
  ------------------
-         198.805374717976          -8.507736037107          17.023486999355
-          -8.507736037107         211.581138497657           3.296085220469
-          17.023486999355           3.296085220469         383.427407995717
+         211.031870252536         -22.799394500274         -22.401394072786
+         -22.799394500274         249.717687171295          76.095330270030
+         -22.401394072786          76.095330270030         340.848582170990
 
      Multipole analysis of the density
      ---------------------------------
@@ -119742,19 +205146,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.036914      0.387113      0.387113     -0.811141
-     1   0 1 0     -0.204157     -0.465315     -0.465315      0.726474
-     1   0 0 1     -0.131699     -1.448154     -1.448154      2.764609
+     1   1 0 0     -0.158193     -2.131742     -2.131742      4.105291
+     1   0 1 0      0.046447      3.569723      3.569723     -7.092999
+     1   0 0 1     -0.121613     -1.386474     -1.386474      2.651334
 
-     2   2 0 0    -18.876308    -74.340945    -74.340945    129.805582
-     2   1 1 0      0.151889     -2.681001     -2.681001      5.513890
-     2   1 0 1     -0.077712      5.382092      5.382092    -10.841897
-     2   0 2 0    -19.402834    -69.292047    -69.292047    119.181259
-     2   0 1 1     -0.385759      1.033215      1.033215     -2.452189
-     2   0 0 2    -20.849646    -16.796722    -16.796722     12.743799
+     2   2 0 0    -19.101200    -71.385098    -71.385098    123.668995
+     2   1 1 0      0.320572     -7.022769     -7.022769     14.366110
+     2   1 0 1      0.083869     -6.808022     -6.808022     13.699913
+     2   0 2 0    -19.410387    -60.322133    -60.322133    101.233879
+     2   0 1 1     -0.655691     23.915638     23.915638    -48.486967
+     2   0 0 2    -20.484198    -31.178186    -31.178186     41.872175
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -119775,28 +205240,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.448278  -1.276275   0.308923    0.001161  -0.002590  -0.002222
-   2 C      -0.037075   0.276736   0.319987    0.001237  -0.001346   0.001549
-   3 H      -2.791719  -2.076841  -1.589206   -0.002383  -0.003057  -0.002257
-   4 H      -4.060104  -0.097114   0.809394    0.004317   0.000678  -0.001391
-   5 H      -2.318709  -2.894381   1.601054    0.000726  -0.002970  -0.002023
-   6 C       2.302278  -1.269122  -0.122450    0.000594   0.000111   0.003825
-   7 H       2.371833  -3.007897   1.003823    0.001308   0.000377   0.005950
-   8 H       4.059259  -0.212825   0.144759    0.001674  -0.001106   0.000145
-   9 H       2.001166  -1.591756  -2.142168   -0.016764   0.019199   0.004337
-  10 C       0.104196   2.771246   0.028288    0.002384  -0.001812  -0.004538
-  11 H      -1.549417   3.971295   0.042634    0.001115  -0.003261   0.000547
-  12 H       1.949827   3.620484  -0.314166    0.004631  -0.004222  -0.003920
+   1 C      -2.258370  -1.551339   0.368289   -0.000103   0.000712  -0.001126
+   2 C       0.307567  -0.286443   0.267118   -0.000642   0.001024   0.000422
+   3 H      -2.876980  -2.073387  -1.547515   -0.000914  -0.000367  -0.000641
+   4 H      -3.692919  -0.264354   1.133711   -0.000377   0.000063  -0.001150
+   5 H      -2.200448  -3.261980   1.520713    0.000873   0.001159  -0.000990
+   6 C       2.420083  -1.314181   1.166230   -0.000262   0.000360  -0.002854
+   7 H       2.420637  -3.103625   2.156691   -0.000885   0.002120  -0.000866
+   8 H       4.222574  -0.367182   0.912703   -0.000836   0.001205  -0.002249
+   9 H       0.003671   1.558618  -3.190320    0.003078  -0.009172   0.004373
+  10 C       0.375069   2.132605  -1.234617   -0.000303   0.000517   0.001885
+  11 H      -1.060768   3.481776  -0.584948    0.000950   0.001495   0.003200
+  12 H       2.223425   3.053279  -1.151821   -0.000578   0.000884  -0.000004
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     3
- neb: final energy  -156.36165610534186     
+ neb: final energy  -156.37128055817641     
  neb: running bead                     4
 
                                  NWChem DFT Module
@@ -119806,6 +205271,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -119822,9 +205297,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -119853,7 +205328,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -119865,317 +205340,569 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    846.5
-   Time prior to 1st pass:    846.5
+   Time after variat. SCF:    135.5
+   Time prior to 1st pass:    135.5
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214458
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.940D+05 #integrals = 8.814D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1143687
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3243800251 -2.77D+02  2.02D-04  6.62D-05   847.3
- d= 0,ls=0.0,diis     2   -156.3243921153 -1.21D-05  8.37D-05  7.54D-06   847.5
- d= 0,ls=0.0,diis     3   -156.3243920938  2.16D-08  4.30D-05  8.13D-06   847.9
- d= 0,ls=0.0,diis     4   -156.3243931198 -1.03D-06  8.95D-06  3.69D-07   848.2
- d= 0,ls=0.0,diis     5   -156.3243931656 -4.58D-08  2.12D-06  9.35D-09   848.5
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3243931671 -1.42D-09  4.59D-07  4.06D-10   848.8
- d= 0,ls=0.0,diis     7   -156.3243931671 -5.53D-11  2.35D-07  4.13D-11   849.0
+ d= 0,ls=0.0,diis     1   -156.3723006614 -2.76D+02  1.44D-06  1.47D-09   135.5
+ d= 0,ls=0.0,diis     2   -156.3723006609  4.90D-10  9.42D-07  5.17D-09   135.6
 
 
-         Total DFT energy =     -156.324393167110
-      One electron energy =     -446.965946046295
-           Coulomb energy =      194.734457297952
-    Exchange-Corr. energy =      -24.589078764618
- Nuclear repulsion energy =      120.496174345851
+         Total DFT energy =     -156.372300660933
+      One electron energy =     -444.935887705198
+           Coulomb energy =      193.736790236647
+    Exchange-Corr. energy =      -24.594069063490
+ Nuclear repulsion energy =      119.420865871108
 
- Numeric. integr. density =       32.000023119939
+ Numeric. integr. density =       31.999998887712
 
-     Total iterative time =      2.5s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009375D+01
-              MO Center=  4.9D-02,  1.5D+00, -2.3D-02, r^2= 2.9D-02
+ Vector    1  Occ=2.000000D+00  E=-1.012928D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.3D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985400  10 C  s         
+    10      0.985504   2 C  s                11      0.110031   2 C  s         
+    15     -0.095179   2 C  s                30      0.033052   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.209275D-01
-              MO Center=  1.1D-01,  4.7D-02,  2.1D-02, r^2= 1.6D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011323D+01
+              MO Center= -1.1D+00, -7.6D-01,  1.7D-01, r^2= 2.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.368299   2 C  s                30      0.255835   6 C  s         
-     6      0.193759   1 C  s                10     -0.163626   2 C  s         
-    11      0.162975   2 C  s                45      0.161882  10 C  s         
+     1      0.969753   1 C  s                40     -0.179625  10 C  s         
+     2      0.111109   1 C  s                 6     -0.094614   1 C  s         
+    45      0.025296  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.956293D-01
-              MO Center= -6.5D-01, -5.1D-01,  1.0D-01, r^2= 2.4D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011178D+01
+              MO Center=  1.5D-01,  1.1D+00, -6.3D-01, r^2= 2.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.558299   1 C  s                30     -0.303442   6 C  s         
-     1     -0.182572   1 C  s                 2      0.172593   1 C  s         
+    40      0.969524  10 C  s                 1      0.178433   1 C  s         
+    41      0.110234  10 C  s                45     -0.091129  10 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.735790D-01
-              MO Center=  3.6D-01,  4.6D-01,  1.7D-02, r^2= 2.5D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010093D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.2D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.422954  10 C  s                30      0.400492   6 C  s         
-    13     -0.197347   2 C  py               41     -0.170624  10 C  s         
-    40      0.164033  10 C  s         
+    25      0.985109   6 C  s                26      0.106467   6 C  s         
+    30     -0.081019   6 C  s                15      0.025235   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.177273D-01
-              MO Center=  2.1D-01,  2.8D-01,  6.7D-02, r^2= 3.7D+00
+ Vector    5  Occ=2.000000D+00  E=-8.039140D-01
+              MO Center=  1.2D-01, -1.3D-01,  6.0D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.477971   2 C  s                45     -0.284322  10 C  s         
-    30     -0.244864   6 C  s                43     -0.185710  10 C  py        
-     6     -0.182514   1 C  s                27     -0.164859   6 C  px        
+    15      0.333390   2 C  s                45      0.241116  10 C  s         
+     6      0.237901   1 C  s                30      0.197184   6 C  s         
+    11      0.171448   2 C  s                10     -0.162099   2 C  s         
+    26      0.112901   6 C  s                25     -0.102226   6 C  s         
+    40     -0.101094  10 C  s                41      0.100498  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.649332D-01
-              MO Center=  2.3D-01, -1.9D-01,  8.1D-03, r^2= 3.2D+00
+ Vector    6  Occ=2.000000D+00  E=-6.903791D-01
+              MO Center= -5.3D-01, -1.2D-02, -1.5D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.178486  10 C  px               29      0.170642   6 C  pz        
-    28     -0.162155   6 C  py               34      0.155563   7 H  s         
-    12     -0.154045   2 C  px        
+     6      0.493706   1 C  s                45     -0.426088  10 C  s         
+     1     -0.161774   1 C  s                 2      0.153020   1 C  s         
+    40      0.139321  10 C  s                41     -0.131217  10 C  s         
+    13     -0.100973   2 C  py               23      0.098153   5 H  s         
+    12     -0.095175   2 C  px               19      0.091790   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.456315D-01
-              MO Center= -1.2D-02,  2.2D-01,  1.2D-01, r^2= 3.5D+00
+ Vector    7  Occ=2.000000D+00  E=-6.787151D-01
+              MO Center=  4.7D-01, -1.4D-01,  1.4D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.221471  10 C  py               13      0.219156   2 C  py        
-    27      0.189335   6 C  px                3     -0.184413   1 C  px        
-    45     -0.158664  10 C  s                17      0.156714   2 C  py        
+    30      0.415504   6 C  s                45     -0.340899  10 C  s         
+     6     -0.236074   1 C  s                26      0.172383   6 C  s         
+    25     -0.163618   6 C  s                12      0.154034   2 C  px        
+    40      0.111132  10 C  s                41     -0.106469  10 C  s         
+    34      0.095890   7 H  s                36      0.093268   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.326871D-01
-              MO Center= -2.3D-01,  2.0D-02,  1.8D-02, r^2= 3.2D+00
+ Vector    8  Occ=2.000000D+00  E=-5.202038D-01
+              MO Center=  4.6D-01, -3.0D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.206049  10 C  px                5      0.179482   1 C  pz        
-    29      0.168473   6 C  pz               23      0.152706   5 H  s         
+    15      0.465592   2 C  s                30     -0.282666   6 C  s         
+     6     -0.187720   1 C  s                45     -0.187537  10 C  s         
+    27     -0.179082   6 C  px                3      0.142093   1 C  px        
+    43     -0.140114  10 C  py               11      0.138528   2 C  s         
+    10     -0.134469   2 C  s                34     -0.127087   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.928716D-01
-              MO Center= -7.0D-01, -5.3D-01, -9.3D-02, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.514567D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.4D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.293315   1 C  pz                9      0.234244   1 C  pz        
-    19     -0.209379   3 H  s                20     -0.197597   3 H  s         
-    29     -0.160065   6 C  pz        
+    28      0.225641   6 C  py                3     -0.173401   1 C  px        
+    34     -0.154851   7 H  s                13      0.149973   2 C  py        
+    32      0.144749   6 C  py               12      0.134635   2 C  px        
+    36      0.133722   8 H  s                42      0.130008  10 C  px        
+    35     -0.124084   7 H  s                27      0.121145   6 C  px        
 
- Vector   13  Occ=2.000000D+00  E=-3.735065D-01
-              MO Center= -3.5D-01,  6.4D-02,  1.9D-01, r^2= 3.9D+00
+ Vector   10  Occ=2.000000D+00  E=-4.439801D-01
+              MO Center=  1.4D-01, -1.9D-01,  1.3D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.261589   1 C  py               42      0.224258  10 C  px        
-     8      0.205786   1 C  py               23     -0.183498   5 H  s         
-    24     -0.179169   5 H  s                51      0.167483  12 H  s         
-    46      0.162553  10 C  px               52      0.162426  12 H  s         
+     4      0.197359   1 C  py               27      0.196690   6 C  px        
+    12     -0.176890   2 C  px               42     -0.176906  10 C  px        
+    23     -0.155371   5 H  s                51     -0.144990  12 H  s         
+     8      0.141445   1 C  py               46     -0.130201  10 C  px        
+    43     -0.127576  10 C  py               30      0.126383   6 C  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.562826D-01
-              MO Center=  4.6D-01, -3.6D-01,  1.2D-01, r^2= 3.1D+00
+ Vector   11  Occ=2.000000D+00  E=-4.312649D-01
+              MO Center= -5.3D-01,  2.1D-01, -3.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.213469   6 C  py                3      0.211791   1 C  px        
-    13     -0.202003   2 C  py               37      0.199169   8 H  s         
-    36      0.187594   8 H  s                32      0.170882   6 C  py        
-    43      0.163804  10 C  py                7      0.160717   1 C  px        
-    27      0.158563   6 C  px               35     -0.151488   7 H  s         
+    44      0.214276  10 C  pz                5      0.199483   1 C  pz        
+    48      0.157664  10 C  pz               38     -0.151689   9 H  s         
+     9      0.146142   1 C  pz               39     -0.138343   9 H  s         
+    19     -0.136324   3 H  s                 4      0.132778   1 C  py        
+    43      0.133431  10 C  py               14      0.131540   2 C  pz        
 
- Vector   15  Occ=2.000000D+00  E=-3.239928D-01
-              MO Center=  1.8D-01,  6.2D-02,  2.8D-02, r^2= 2.9D+00
+ Vector   12  Occ=2.000000D+00  E=-3.849333D-01
+              MO Center= -7.4D-01,  1.7D-01, -4.0D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.270692   2 C  px               16      0.204431   2 C  px        
-    27     -0.189123   6 C  px               28      0.177680   6 C  py        
-     3     -0.174852   1 C  px               29      0.161245   6 C  pz        
-    50      0.153017  11 H  s         
+     5      0.252990   1 C  pz               44     -0.219528  10 C  pz        
+     9      0.202361   1 C  pz               19     -0.176372   3 H  s         
+    48     -0.174657  10 C  pz               38      0.168928   9 H  s         
+    20     -0.160926   3 H  s                43     -0.155659  10 C  py        
+    21      0.150961   4 H  s                39      0.151452   9 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.245060D-01
-              MO Center=  1.2D-01,  6.6D-01, -7.6D-03, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.693134D-01
+              MO Center= -1.3D-01, -2.9D-01,  1.7D-01, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.376422  10 C  pz               44      0.343469  10 C  pz        
-    18      0.315653   2 C  pz               14      0.283127   2 C  pz        
-    33     -0.174245   6 C  pz               29     -0.170180   6 C  pz        
-    39      0.151057   9 H  s         
+    42      0.209837  10 C  px                4      0.208333   1 C  py        
+    23     -0.187541   5 H  s                24     -0.177286   5 H  s         
+     8      0.166308   1 C  py               46      0.162878  10 C  px        
+    51      0.149775  12 H  s                27     -0.148908   6 C  px        
+    52      0.141162  12 H  s                 5     -0.138095   1 C  pz        
 
- Vector   17  Occ=0.000000D+00  E= 3.010966D-02
-              MO Center= -7.8D-02,  5.4D-01,  1.6D-02, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.644844D-01
+              MO Center=  7.7D-02,  2.5D-01, -1.2D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.656902   2 C  pz               48     -0.594270  10 C  pz        
-    20      0.448844   3 H  s                39      0.383172   9 H  s         
-    14      0.375390   2 C  pz               44     -0.307739  10 C  pz        
-     6     -0.211652   1 C  s                 9      0.161719   1 C  pz        
-    37     -0.159135   8 H  s         
+    12      0.233251   2 C  px               42     -0.223487  10 C  px        
+     3     -0.191224   1 C  px               27     -0.188873   6 C  px        
+    46     -0.188424  10 C  px                7     -0.146990   1 C  px        
+    16      0.145958   2 C  px               51     -0.140827  12 H  s         
+    50      0.138126  11 H  s                52     -0.135128  12 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.072922D-01
-              MO Center=  3.2D-01, -6.0D-01, -1.3D-01, r^2= 5.0D+00
+ Vector   15  Occ=2.000000D+00  E=-3.339102D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.188916   6 C  s                 6      1.002014   1 C  s         
-    39     -0.873119   9 H  s                35     -0.706507   7 H  s         
-    24     -0.692581   5 H  s                20     -0.480716   3 H  s         
-    45      0.456645  10 C  s                52     -0.448579  12 H  s         
-    37     -0.426134   8 H  s                15      0.421283   2 C  s         
+    13      0.233930   2 C  py               43     -0.214143  10 C  py        
+     3     -0.194971   1 C  px               47     -0.166278  10 C  py        
+    17      0.161093   2 C  py                4     -0.157680   1 C  py        
+    35      0.156011   7 H  s                37     -0.151543   8 H  s         
+     7     -0.149521   1 C  px               12      0.148735   2 C  px        
 
- Vector   19  Occ=0.000000D+00  E= 1.497435D-01
-              MO Center=  2.8D-01,  1.4D-01,  1.4D-02, r^2= 5.5D+00
+ Vector   16  Occ=2.000000D+00  E=-2.412502D-01
+              MO Center=  6.0D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.947101   4 H  s                37      0.876244   8 H  s         
-     6     -0.806026   1 C  s                39     -0.748180   9 H  s         
-    52      0.669644  12 H  s                45     -0.588322  10 C  s         
-    32     -0.484896   6 C  py               31     -0.482054   6 C  px        
-    33     -0.476649   6 C  pz               47     -0.445385  10 C  py        
+    33      0.332593   6 C  pz               29      0.306140   6 C  pz        
+    18      0.274315   2 C  pz               14      0.265343   2 C  pz        
+    32      0.177712   6 C  py               28      0.166203   6 C  py        
+    13      0.151313   2 C  py               17      0.147609   2 C  py        
+    39      0.130687   9 H  s                20      0.128522   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.659229D-01
-              MO Center=  2.8D-01,  1.3D-01,  3.5D-02, r^2= 5.4D+00
+ Vector   17  Occ=0.000000D+00  E= 3.568774D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.987873  11 H  s                35      0.898168   7 H  s         
-    39     -0.685721   9 H  s                33     -0.656741   6 C  pz        
-    37     -0.642284   8 H  s                46      0.616991  10 C  px        
-    32      0.546407   6 C  py               52     -0.488960  12 H  s         
-     7      0.429905   1 C  px               22      0.347932   4 H  s         
+    33     -0.556388   6 C  pz               18      0.522371   2 C  pz        
+    14      0.322131   2 C  pz               17      0.309117   2 C  py        
+    20      0.308475   3 H  s                32     -0.305191   6 C  py        
+    39      0.302318   9 H  s                29     -0.294973   6 C  pz        
+    22     -0.222063   4 H  s                50     -0.206402  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.712095D-01
-              MO Center= -3.9D-01, -1.1D-01,  7.0D-02, r^2= 5.4D+00
+ Vector   18  Occ=0.000000D+00  E= 1.197210D-01
+              MO Center= -2.1D-01,  5.2D-02, -1.2D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.986280   5 H  s                52      0.907278  12 H  s         
-    22     -0.842587   4 H  s                39     -0.677222   9 H  s         
-    30      0.671370   6 C  s                 7     -0.639860   1 C  px        
-     8      0.525662   1 C  py               46     -0.527107  10 C  px        
-    45     -0.518938  10 C  s                 9     -0.436402   1 C  pz        
+     6      1.255202   1 C  s                45      1.223543  10 C  s         
+    52     -0.683754  12 H  s                24     -0.664083   5 H  s         
+    22     -0.659062   4 H  s                30      0.648272   6 C  s         
+    50     -0.640051  11 H  s                20     -0.627733   3 H  s         
+    39     -0.615841   9 H  s                37     -0.545166   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.792411D-01
-              MO Center= -5.9D-01, -6.0D-01, -6.9D-02, r^2= 5.7D+00
+ Vector   19  Occ=0.000000D+00  E= 1.581782D-01
+              MO Center= -1.1D-01,  2.3D-01, -1.4D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.852812   1 C  s                20     -1.099632   3 H  s         
-    24     -0.965690   5 H  s                30     -0.952088   6 C  s         
-    45     -0.646563  10 C  s                37      0.521809   8 H  s         
-    35      0.511791   7 H  s                52      0.495241  12 H  s         
-    50      0.471689  11 H  s                22     -0.462209   4 H  s         
+    52     -0.862488  12 H  s                46      0.806954  10 C  px        
+    24     -0.732891   5 H  s                50      0.705013  11 H  s         
+    22      0.674377   4 H  s                39      0.630411   9 H  s         
+    37     -0.580250   8 H  s                20      0.530119   3 H  s         
+     8     -0.488673   1 C  py                7      0.447537   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.005397D-01
-              MO Center=  9.1D-01,  2.6D-01,  1.7D-01, r^2= 5.5D+00
+ Vector   20  Occ=0.000000D+00  E= 1.672261D-01
+              MO Center=  4.7D-01, -5.7D-01,  4.2D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.446165   6 C  s                45     -1.275166  10 C  s         
-    37     -1.083783   8 H  s                35     -0.905651   7 H  s         
-    50      0.908695  11 H  s                52      0.728372  12 H  s         
-    33      0.670690   6 C  pz               15     -0.436863   2 C  s         
-    17      0.400897   2 C  py               39      0.391201   9 H  s         
+    35      1.051078   7 H  s                37     -0.859918   8 H  s         
+    32      0.676990   6 C  py               24      0.626276   5 H  s         
+     8      0.557897   1 C  py                6      0.524589   1 C  s         
+    45     -0.518117  10 C  s                22     -0.441134   4 H  s         
+    50      0.415323  11 H  s                52     -0.393938  12 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.092303D-01
-              MO Center= -1.1D+00, -4.8D-01, -1.8D-01, r^2= 4.4D+00
+ Vector   21  Occ=0.000000D+00  E= 1.836652D-01
+              MO Center= -6.2D-01,  4.2D-02, -3.0D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.318676   3 H  s                 9      1.171531   1 C  pz        
-    22     -0.932595   4 H  s                45     -0.781907  10 C  s         
-    24     -0.638744   5 H  s                39     -0.535846   9 H  s         
-    15      0.481795   2 C  s                50      0.459524  11 H  s         
-    18     -0.402630   2 C  pz               35      0.403560   7 H  s         
+     6      1.712523   1 C  s                45     -1.562468  10 C  s         
+    24     -0.885687   5 H  s                20     -0.827113   3 H  s         
+    39      0.795314   9 H  s                52      0.724775  12 H  s         
+    50      0.710352  11 H  s                22     -0.696741   4 H  s         
+    37      0.284778   8 H  s                 7     -0.281462   1 C  px        
 
- Vector   25  Occ=0.000000D+00  E= 2.350590D-01
-              MO Center= -7.2D-02,  4.3D-02,  2.3D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.899288D-01
+              MO Center=  4.7D-01, -2.5D-01, -4.9D-02, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50     -0.980169  11 H  s                32      0.962648   6 C  py        
-    35      0.921532   7 H  s                24     -0.880027   5 H  s         
-    22      0.832347   4 H  s                 8     -0.741050   1 C  py        
-    37     -0.725863   8 H  s                46     -0.692352  10 C  px        
-    52      0.608536  12 H  s                30      0.567003   6 C  s         
+    30      1.368372   6 C  s                37     -0.865931   8 H  s         
+    35     -0.820276   7 H  s                39      0.806613   9 H  s         
+    45     -0.809742  10 C  s                52      0.575503  12 H  s         
+    20      0.559709   3 H  s                22     -0.542671   4 H  s         
+    24      0.516359   5 H  s                 6     -0.472507   1 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.569075D-01
-              MO Center= -2.1D-01, -3.5D-01,  8.4D-02, r^2= 3.7D+00
+ Vector   23  Occ=0.000000D+00  E= 2.004465D-01
+              MO Center= -3.3D-01, -3.0D-01,  1.6D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.782065   2 C  s                 6     -1.190179   1 C  s         
-    31      1.102709   6 C  px                7     -0.928204   1 C  px        
-    30     -0.923515   6 C  s                 8     -0.722324   1 C  py        
-    45     -0.688792  10 C  s                17     -0.681739   2 C  py        
-    37     -0.512568   8 H  s                47      0.413019  10 C  py        
+    30      1.178744   6 C  s                20     -0.907868   3 H  s         
+    22      0.884894   4 H  s                 9     -0.870716   1 C  pz        
+    35     -0.745598   7 H  s                50      0.616246  11 H  s         
+    37     -0.587248   8 H  s                45     -0.544104  10 C  s         
+    48     -0.508456  10 C  pz               24      0.462755   5 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.382513D-01
-              MO Center=  2.0D-01,  2.9D-01,  2.5D-03, r^2= 4.7D+00
+ Vector   24  Occ=0.000000D+00  E= 2.055029D-01
+              MO Center= -6.8D-01,  5.3D-01, -5.7D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.217480   2 C  px               46     -1.442213  10 C  px        
-    30     -1.245388   6 C  s                52      1.195813  12 H  s         
-    31      1.054288   6 C  px               50     -1.032030  11 H  s         
-     6      0.996426   1 C  s                 8      0.909540   1 C  py        
-    32     -0.898598   6 C  py                7      0.785915   1 C  px        
+    50     -1.104139  11 H  s                39      1.077138   9 H  s         
+    20     -0.894769   3 H  s                48      0.845835  10 C  pz        
+    22      0.807303   4 H  s                 9     -0.693055   1 C  pz        
+    47      0.599444  10 C  py                8     -0.361170   1 C  py        
+    30     -0.286562   6 C  s                52     -0.254777  12 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.051161D-01
-              MO Center=  4.5D-02,  1.1D+00,  9.9D-03, r^2= 3.3D+00
+ Vector   25  Occ=0.000000D+00  E= 2.350296D-01
+              MO Center=  2.4D-01, -6.4D-02,  1.4D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.990565   2 C  py               45     -2.928670  10 C  s         
-    47      2.651755  10 C  py               15      2.286636   2 C  s         
-     7      0.849842   1 C  px               31     -0.737846   6 C  px        
-     6      0.560436   1 C  s                37      0.552942   8 H  s         
-    48     -0.519584  10 C  pz               22      0.435167   4 H  s         
+    52     -1.071466  12 H  s                24      1.013396   5 H  s         
+    46      0.855411  10 C  px               37      0.746816   8 H  s         
+    35     -0.724004   7 H  s                 8      0.658803   1 C  py        
+    22     -0.619202   4 H  s                50      0.547434  11 H  s         
+    32     -0.469661   6 C  py                7     -0.451374   1 C  px        
 
- Vector   29  Occ=0.000000D+00  E= 6.494662D-01
-              MO Center= -5.9D-02, -5.7D-01,  4.4D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.509004D-01
+              MO Center= -2.5D-01, -1.6D-02, -9.5D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.695643   6 C  px                8      0.586787   1 C  py        
-    27     -0.446127   6 C  px                7     -0.425259   1 C  px        
-     3      0.418235   1 C  px               21     -0.350802   4 H  s         
-    43      0.344095  10 C  py               36     -0.334429   8 H  s         
-    15      0.328613   2 C  s                 4     -0.309715   1 C  py        
+    15      2.853409   2 C  s                 6     -1.136671   1 C  s         
+    45     -1.041759  10 C  s                 7     -0.971444   1 C  px        
+    47      0.921867  10 C  py               30     -0.712005   6 C  s         
+    16     -0.601585   2 C  px                8     -0.545080   1 C  py        
+    48     -0.468240  10 C  pz               18     -0.353696   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.453354D-01
+              MO Center=  2.7D-01, -1.7D-01,  1.1D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.795779   2 C  py                7      1.291944   1 C  px        
+    16      1.286954   2 C  px               32     -1.166189   6 C  py        
+    37      1.131877   8 H  s                45     -1.131791  10 C  s         
+    47      1.121636  10 C  py                6      1.115475   1 C  s         
+    35     -1.084764   7 H  s                18     -0.790712   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.337993D-01
+              MO Center=  1.0D+00, -5.9D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.882237   6 C  s                16     -2.593851   2 C  px        
+    31     -2.405145   6 C  px               15     -2.322285   2 C  s         
+    17      1.217724   2 C  py               32      1.192999   6 C  py        
+    18     -1.181165   2 C  pz               33     -1.041879   6 C  pz        
+     8     -0.855013   1 C  py               46      0.812640  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.496280D-01
+              MO Center= -3.8D-01,  7.6D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.597435  10 C  px                8      0.560159   1 C  py        
+    42      0.458620  10 C  px                4     -0.442109   1 C  py        
+     9     -0.377429   1 C  pz               23      0.370557   5 H  s         
+    51      0.353325  12 H  s                27     -0.315035   6 C  px        
+    47     -0.296377  10 C  py                5      0.273781   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.906581D-01
+              MO Center= -2.6D-01, -4.4D-01,  1.3D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.034504   1 C  px                3     -0.671536   1 C  px        
+    32     -0.607654   6 C  py               16      0.526817   2 C  px        
+    46     -0.454289  10 C  px               31     -0.409398   6 C  px        
+    47      0.405349  10 C  py               48     -0.370317  10 C  pz        
+     6      0.312965   1 C  s                34     -0.304796   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.008912D-01
+              MO Center=  3.4D-01, -8.7D-02,  3.8D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.757657  10 C  py               29     -0.584915   6 C  pz        
+     9      0.564324   1 C  pz               33      0.502981   6 C  pz        
+    43     -0.429558  10 C  py               16     -0.405421   2 C  px        
+    14     -0.394304   2 C  pz               17      0.335464   2 C  py        
+    15      0.277543   2 C  s                49     -0.272669  11 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.133954D-01
+              MO Center=  1.4D-01,  2.0D-01, -3.4D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.722005  10 C  py               16      0.707815   2 C  px        
+    48      0.681619  10 C  pz               15     -0.646726   2 C  s         
+     8      0.607687   1 C  py                7      0.516130   1 C  px        
+    43      0.496258  10 C  py               44     -0.466128  10 C  pz        
+    18      0.438699   2 C  pz               30     -0.431533   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.678647D-01
+              MO Center= -3.7D-01,  1.2D-01, -8.7D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.895948  10 C  pz                9      0.839917   1 C  pz        
+     8      0.565205   1 C  py               44      0.547865  10 C  pz        
+    47     -0.511801  10 C  py                5     -0.496725   1 C  pz        
+    19      0.345767   3 H  s                38     -0.344498   9 H  s         
+     4     -0.338029   1 C  py               21     -0.303898   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.120579D-01
+              MO Center=  6.8D-01, -3.4D-01,  3.8D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.792105   6 C  pz               29     -0.698618   6 C  pz        
+    32      0.499706   6 C  py               28     -0.444919   6 C  py        
+    17     -0.417515   2 C  py               16      0.363298   2 C  px        
+    14      0.346835   2 C  pz               48     -0.339497  10 C  pz        
+    18     -0.289119   2 C  pz               30     -0.285366   6 C  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.411383D-01
+              MO Center=  1.8D-01, -1.7D-01,  1.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.985185   2 C  py               47      0.755403  10 C  py        
+    13     -0.647437   2 C  py               16      0.629720   2 C  px        
+     7      0.581583   1 C  px               48     -0.510415  10 C  pz        
+     8      0.480341   1 C  py               34      0.455888   7 H  s         
+    23      0.365752   5 H  s                18     -0.355749   2 C  pz        
+
+ Vector   36  Occ=0.000000D+00  E= 8.506959D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.662557   8 H  s                31     -0.603228   6 C  px        
+     7     -0.596584   1 C  px               12      0.532396   2 C  px        
+    34      0.511414   7 H  s                30     -0.508312   6 C  s         
+    27      0.454859   6 C  px               46     -0.361296  10 C  px        
+    16     -0.341476   2 C  px               17     -0.325021   2 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.921898D-01
+              MO Center= -6.6D-02, -6.8D-02,  7.4D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.483227   2 C  pz               16      1.330370   2 C  px        
+    30     -1.151873   6 C  s                 9     -1.055392   1 C  pz        
+    46     -0.805375  10 C  px               45      0.721096  10 C  s         
+     6      0.689440   1 C  s                48     -0.634869  10 C  pz        
+    14     -0.556063   2 C  pz               24      0.495751   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.351884D-01
+              MO Center= -1.6D-01, -7.2D-03, -9.9D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.178919   2 C  px                8      1.147715   1 C  py        
+    17     -1.019640   2 C  py               48      0.954748  10 C  pz        
+    46     -0.883955  10 C  px               30     -0.846953   6 C  s         
+     9      0.757318   1 C  pz               22     -0.706571   4 H  s         
+    50     -0.708877  11 H  s                47      0.700336  10 C  py        
+
+ Vector   39  Occ=0.000000D+00  E= 9.736437D-01
+              MO Center= -5.7D-01,  1.3D-01, -3.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.962731   2 C  px               30     -0.794528   6 C  s         
+    18      0.590675   2 C  pz               19      0.504551   3 H  s         
+    38      0.497705   9 H  s                 8      0.485854   1 C  py        
+    21      0.480847   4 H  s                17     -0.471627   2 C  py        
+    46     -0.473705  10 C  px               49      0.472509  11 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.944898D-01
+              MO Center=  1.4D-01, -7.3D-02, -8.2D-03, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.338746  10 C  px               17     -1.042890   2 C  py        
+     8      0.860560   1 C  py               16     -0.821507   2 C  px        
+    52     -0.817744  12 H  s                 9     -0.770877   1 C  pz        
+    24      0.759813   5 H  s                 6     -0.733117   1 C  s         
+    35      0.699015   7 H  s                37     -0.701398   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042338D+00
+              MO Center= -5.8D-01,  1.1D-01, -3.6D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.761554   3 H  s                18      0.693337   2 C  pz        
+    39      0.613434   9 H  s                19     -0.597898   3 H  s         
+    50     -0.595369  11 H  s                38     -0.545269   9 H  s         
+    49      0.510968  11 H  s                21      0.502713   4 H  s         
+    22     -0.475756   4 H  s                37     -0.437181   8 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.053872D+00
+              MO Center=  7.3D-01, -4.8D-01,  4.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.411444   6 C  py               35      1.264382   7 H  s         
+    37     -1.216233   8 H  s                31      0.850600   6 C  px        
+    46     -0.776304  10 C  px               22      0.700224   4 H  s         
+    28     -0.702919   6 C  py                8     -0.583667   1 C  py        
+    33     -0.552204   6 C  pz               52      0.543153  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.079184D+00
+              MO Center= -7.9D-01,  2.9D-01, -7.2D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.066463   9 H  s                20      1.004004   3 H  s         
+    50      0.848445  11 H  s                22     -0.806529   4 H  s         
+    38      0.681778   9 H  s                19     -0.607575   3 H  s         
+     9      0.554364   1 C  pz               48     -0.523154  10 C  pz        
+    49     -0.494957  11 H  s                21      0.464195   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.088731D+00
+              MO Center= -2.6D-01, -2.6D-01,  1.8D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.841011   5 H  s                24     -0.651255   5 H  s         
+    51     -0.651244  12 H  s                32     -0.620663   6 C  py        
+    31     -0.503819   6 C  px               46      0.478658  10 C  px        
+    17     -0.464002   2 C  py               52      0.418081  12 H  s         
+     7     -0.414246   1 C  px               16     -0.415525   2 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.112682D+00
+              MO Center=  3.9D-01, -6.1D-02,  1.0D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.915509   5 H  s                52      0.908622  12 H  s         
+    51     -0.810269  12 H  s                23     -0.675756   5 H  s         
+    31      0.643032   6 C  px               37     -0.642810   8 H  s         
+    35     -0.621215   7 H  s                30      0.432047   6 C  s         
+     6     -0.416740   1 C  s                27     -0.407049   6 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.147826D+00
+              MO Center= -5.9D-01,  3.9D-01, -4.0D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.884787  12 H  s                47      0.856383  10 C  py        
+     8      0.752821   1 C  py               24      0.727241   5 H  s         
+    46      0.608313  10 C  px               50     -0.556419  11 H  s         
+     6     -0.549590   1 C  s                45      0.550671  10 C  s         
+    49      0.511584  11 H  s                21     -0.486309   4 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.166600D+00
+              MO Center=  1.7D-01, -2.1D-01,  2.0D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.725609   2 C  px               30     -1.655860   6 C  s         
+    31      1.400268   6 C  px               17     -1.376851   2 C  py        
+    18      1.269251   2 C  pz               35     -0.721784   7 H  s         
+    45      0.721533  10 C  s                15      0.701611   2 C  s         
+    37     -0.696876   8 H  s                32     -0.672489   6 C  py        
+
+ Vector   48  Occ=0.000000D+00  E= 1.425774D+00
+              MO Center=  4.9D-01, -3.3D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.303542   6 C  s                26     -1.253695   6 C  s         
+    11     -0.928216   2 C  s                15      0.896191   2 C  s         
+    16     -0.819104   2 C  px               37     -0.622622   8 H  s         
+    35     -0.595030   7 H  s                 2     -0.540630   1 C  s         
+    41     -0.541888  10 C  s                45      0.542431  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.511438D+00
+              MO Center=  6.4D-01, -4.3D-01,  3.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.082406   2 C  py               32     -2.236168   6 C  py        
+    16      2.210262   2 C  px               45     -1.499789  10 C  s         
+    31     -1.398923   6 C  px               18     -1.331077   2 C  pz        
+     6      1.316025   1 C  s                33      0.999966   6 C  pz        
+     7      0.837654   1 C  px               35     -0.792266   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.745717D+00
+              MO Center=  4.5D-01, -2.5D-01,  1.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.696390   6 C  s                 6     -2.043471   1 C  s         
+    45     -1.811115  10 C  s                16     -1.791064   2 C  px        
+    15     -1.754800   2 C  s                26     -1.301482   6 C  s         
+    41      0.968165  10 C  s                 2      0.938673   1 C  s         
+    31     -0.869773   6 C  px               11      0.705630   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.909065D+00
+              MO Center=  6.8D-02, -5.2D-02,  3.3D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.973827   2 C  s                45     -2.810563  10 C  s         
+     6     -2.521239   1 C  s                30     -2.218699   6 C  s         
+    11     -1.633640   2 C  s                41      0.995500  10 C  s         
+     2      0.889881   1 C  s                 7     -0.586400   1 C  px        
+    31      0.580354   6 C  px               26      0.489801   6 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.036066D+00
+              MO Center= -5.5D-01,  1.2D-01, -2.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.144175   1 C  s                45     -3.920755  10 C  s         
+    17      2.168241   2 C  py               16      1.613734   2 C  px        
+     2     -1.530885   1 C  s                41      1.458828  10 C  s         
+    18     -0.924140   2 C  pz               32     -0.843434   6 C  py        
+     7      0.763200   1 C  px               47      0.716992  10 C  py        
 
 
  center of mass
  --------------
- x =  -0.03117663 y =   0.09240683 z =   0.12364782
+ x =   0.16328084 y =  -0.23445024 z =   0.10468912
 
  moments of inertia (a.u.)
  ------------------
-         196.372394025597         -11.523296316437          13.842849894664
-         -11.523296316437         210.003415122820           8.431081472193
-          13.842849894664           8.431081472193         379.620408939705
+         213.207561169781         -22.448608033760         -22.923971880646
+         -22.448608033760         250.713268949639          77.454423637523
+         -22.923971880646          77.454423637523         341.657710214614
 
      Multipole analysis of the density
      ---------------------------------
@@ -120184,19 +205911,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.079706      0.566801      0.566801     -1.213307
-     1   0 1 0     -0.209620     -1.003555     -1.003555      1.797489
-     1   0 0 1     -0.099816     -1.710832     -1.710832      3.321847
+     1   1 0 0     -0.156268     -2.126470     -2.126470      4.096672
+     1   0 1 0      0.050056      3.531843      3.531843     -7.013629
+     1   0 0 1     -0.125455     -1.333506     -1.333506      2.541556
 
-     2   2 0 0    -18.978547    -73.690190    -73.690190    128.401833
-     2   1 1 0      0.332019     -3.772555     -3.772555      7.877130
-     2   1 0 1      0.174431      4.393143      4.393143     -8.611855
-     2   0 2 0    -19.715925    -68.553525    -68.553525    117.391125
-     2   0 1 1     -0.671457      2.529780      2.529780     -5.731017
-     2   0 0 2    -20.966267    -16.794331    -16.794331     12.622394
+     2   2 0 0    -19.090630    -71.346225    -71.346225    123.601821
+     2   1 1 0      0.276592     -6.905646     -6.905646     14.087883
+     2   1 0 1      0.113094     -6.965111     -6.965111     14.043316
+     2   0 2 0    -19.378799    -60.660524    -60.660524    101.942249
+     2   0 1 1     -0.734615     24.332063     24.332063    -49.398742
+     2   0 0 2    -20.467864    -31.532836    -31.532836     42.597808
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -120217,28 +206005,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.441255  -1.289600   0.309113    0.002222  -0.004539  -0.005173
-   2 C      -0.047485   0.297872   0.392107    0.007540  -0.009709  -0.013642
-   3 H      -2.893118  -1.942537  -1.626485   -0.004838  -0.004436  -0.003477
-   4 H      -4.001911  -0.133101   0.976697    0.007785   0.001648  -0.001602
-   5 H      -2.262585  -3.000266   1.469437    0.000914  -0.003601  -0.002255
-   6 C       2.308743  -1.218835  -0.054736    0.006763  -0.008643   0.011872
-   7 H       2.351360  -3.059127   0.947903    0.003863  -0.004557   0.021892
-   8 H       4.074418  -0.202825   0.303718    0.003780  -0.001869   0.000627
-   9 H       1.653923  -0.843482  -2.056291   -0.043044   0.050127   0.006388
-  10 C       0.091800   2.776494  -0.044410    0.004624  -0.003443  -0.016564
-  11 H      -1.556696   3.960540   0.037438    0.004135  -0.006727   0.005124
-  12 H       1.950484   3.622705  -0.343015    0.006257  -0.004251  -0.003188
+   1 C      -2.256802  -1.551737   0.369750   -0.000087   0.000555  -0.000148
+   2 C       0.310816  -0.291284   0.254779   -0.000618   0.000533   0.001030
+   3 H      -2.863030  -2.056795  -1.551442    0.000542   0.000474  -0.000133
+   4 H      -3.690340  -0.263550   1.137026   -0.000737  -0.000038  -0.000928
+   5 H      -2.213026  -3.269092   1.515678    0.000140   0.000556  -0.000558
+   6 C       2.417271  -1.317089   1.181392   -0.000416   0.000162  -0.000593
+   7 H       2.434412  -3.120389   2.155417    0.000889   0.000212  -0.000818
+   8 H       4.225991  -0.380766   0.935726   -0.000776   0.000407  -0.001696
+   9 H      -0.015141   1.657393  -3.229245    0.001422  -0.004156   0.002232
+  10 C       0.372856   2.139560  -1.250290   -0.000250  -0.000053   0.001197
+  11 H      -1.067702   3.484832  -0.606263    0.000554   0.001035   0.000371
+  12 H       2.220656   3.058033  -1.149130   -0.000663   0.000312   0.000043
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     4
- neb: final energy  -156.32439316711020     
+ neb: final energy  -156.37230066093315     
  neb: running bead                     5
 
                                  NWChem DFT Module
@@ -120248,6 +206036,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -120264,9 +206062,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -120295,7 +206093,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -120307,316 +206105,570 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    849.7
-   Time prior to 1st pass:    849.7
+   Time after variat. SCF:    135.8
+   Time prior to 1st pass:    135.8
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214458
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.944D+05 #integrals = 8.820D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1143687
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2317978024 -2.77D+02  1.35D-04  1.93D-05   850.4
- d= 0,ls=0.0,diis     2   -156.2318024243 -4.62D-06  3.76D-05  1.19D-06   850.8
- d= 0,ls=0.0,diis     3   -156.2318024130  1.14D-08  1.79D-05  1.59D-06   851.1
- d= 0,ls=0.0,diis     4   -156.2318026115 -1.99D-07  4.21D-06  2.25D-08   851.4
- d= 0,ls=0.0,diis     5   -156.2318026134 -1.94D-09  2.17D-06  9.25D-09   851.7
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2318026146 -1.21D-09  6.63D-07  1.26D-09   851.9
- d= 0,ls=0.0,diis     7   -156.2318026148 -1.90D-10  1.82D-07  2.19D-11   852.3
+ d= 0,ls=0.0,diis     1   -156.3726581158 -2.76D+02  1.07D-07  1.13D-11   135.9
+ d= 0,ls=0.0,diis     2   -156.3726581158  1.71D-13  5.47D-08  1.58D-11   135.9
 
 
-         Total DFT energy =     -156.231802614796
-      One electron energy =     -446.275684567382
-           Coulomb energy =      194.291680361827
-    Exchange-Corr. energy =      -24.528600694254
- Nuclear repulsion energy =      120.280802285014
+         Total DFT energy =     -156.372658115829
+      One electron energy =     -444.651510909841
+           Coulomb energy =      193.591760892428
+    Exchange-Corr. energy =      -24.590104328934
+ Nuclear repulsion energy =      119.277196230518
 
- Numeric. integr. density =       31.999984312881
+ Numeric. integr. density =       31.999994758364
 
-     Total iterative time =      2.5s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009057D+01
-              MO Center=  4.9D-02,  1.5D+00, -1.1D-01, r^2= 2.9D-02
+ Vector    1  Occ=2.000000D+00  E=-1.013005D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.2D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985554  10 C  s         
+    10      0.985530   2 C  s                11      0.109969   2 C  s         
+    15     -0.094840   2 C  s                30      0.032897   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.428362D-01
-              MO Center=  1.2D-01,  5.5D-02, -3.7D-02, r^2= 1.5D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011312D+01
+              MO Center= -1.1D+00, -6.3D-01,  1.1D-01, r^2= 6.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.449986   2 C  s                30      0.187957   6 C  s         
-    10     -0.173422   2 C  s                 6      0.167610   1 C  s         
-    11      0.163710   2 C  s         
+     1      0.935444   1 C  s                40     -0.312936  10 C  s         
+     2      0.107492   1 C  s                 6     -0.092290   1 C  s         
+    41     -0.037870  10 C  s                45      0.037511  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.034118D-01
-              MO Center= -8.0D-01, -4.7D-01,  1.1D-01, r^2= 2.2D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011227D+01
+              MO Center=  5.5D-02,  9.4D-01, -5.8D-01, r^2= 6.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.574587   1 C  s                30     -0.203401   6 C  s         
-     1     -0.188598   1 C  s                 2      0.178754   1 C  s         
+    40      0.935048  10 C  s                 1      0.311810   1 C  s         
+    41      0.105938  10 C  s                45     -0.086557  10 C  s         
+     2      0.033434   1 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.662131D-01
-              MO Center=  4.3D-01,  4.1D-01,  5.4D-02, r^2= 2.4D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010162D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.413086  10 C  s                30      0.403699   6 C  s         
-    13     -0.200989   2 C  py               41     -0.162044  10 C  s         
-    40      0.158147  10 C  s         
+    25      0.985092   6 C  s                26      0.106429   6 C  s         
+    30     -0.080849   6 C  s                15      0.025122   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.307554D-01
-              MO Center=  4.8D-01,  1.1D-01,  8.1D-02, r^2= 3.6D+00
+ Vector    5  Occ=2.000000D+00  E=-8.030703D-01
+              MO Center=  1.1D-01, -1.3D-01,  5.9D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.460123   2 C  s                30     -0.327955   6 C  s         
-    45     -0.300908  10 C  s                 6     -0.163927   1 C  s         
-    27     -0.159792   6 C  px        
+    15      0.333461   2 C  s                 6      0.240280   1 C  s         
+    45      0.239248  10 C  s                30      0.198023   6 C  s         
+    11      0.171512   2 C  s                10     -0.161976   2 C  s         
+    26      0.113090   6 C  s                25     -0.102420   6 C  s         
+    40     -0.100287  10 C  s                 1     -0.099523   1 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.761352D-01
-              MO Center= -1.3D-01, -1.5D-01,  1.7D-03, r^2= 3.0D+00
+ Vector    6  Occ=2.000000D+00  E=-6.901262D-01
+              MO Center= -5.2D-01,  2.1D-02, -1.7D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.178089   2 C  px               42      0.170831  10 C  px        
-    15     -0.167295   2 C  s                28      0.152882   6 C  py        
-     3     -0.152011   1 C  px        
+     6      0.487540   1 C  s                45     -0.433090  10 C  s         
+     1     -0.159832   1 C  s                 2      0.151198   1 C  s         
+    40      0.141752  10 C  s                41     -0.133657  10 C  s         
+    13     -0.101692   2 C  py               23      0.097013   5 H  s         
+    12     -0.092510   2 C  px               19      0.090694   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.493114D-01
-              MO Center= -5.4D-02,  1.3D-01,  1.4D-01, r^2= 3.5D+00
+ Vector    7  Occ=2.000000D+00  E=-6.787188D-01
+              MO Center=  4.6D-01, -1.6D-01,  1.4D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.207424   2 C  py               43     -0.200653  10 C  py        
-    27      0.192662   6 C  px               45     -0.185912  10 C  s         
-     4      0.180614   1 C  py               17      0.167425   2 C  py        
-     3     -0.157011   1 C  px        
+    30      0.415812   6 C  s                45     -0.334026  10 C  s         
+     6     -0.245554   1 C  s                26      0.172440   6 C  s         
+    25     -0.163569   6 C  s                12      0.155196   2 C  px        
+    40      0.108980  10 C  s                41     -0.104497  10 C  s         
+    34      0.095395   7 H  s                36      0.093689   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.316204D-01
-              MO Center= -6.2D-01, -2.2D-01,  4.0D-02, r^2= 2.9D+00
+ Vector    8  Occ=2.000000D+00  E=-5.207150D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.280093   1 C  pz                9      0.220731   1 C  pz        
-    19     -0.155128   3 H  s                42      0.153064  10 C  px        
+    15      0.464090   2 C  s                30     -0.283064   6 C  s         
+     6     -0.188384   1 C  s                45     -0.184572  10 C  s         
+    27     -0.178897   6 C  px                3      0.140839   1 C  px        
+    43     -0.139452  10 C  py               11      0.138686   2 C  s         
+    10     -0.134476   2 C  s                34     -0.128004   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.842612D-01
-              MO Center= -5.5D-01,  8.0D-04,  6.0D-02, r^2= 3.2D+00
+ Vector    9  Occ=2.000000D+00  E=-4.513184D-01
+              MO Center=  4.5D-01, -2.8D-01,  2.3D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.233794  10 C  py               13      0.224312   2 C  py        
-     4     -0.202606   1 C  py               21     -0.175435   4 H  s         
-    22     -0.171236   4 H  s                 8     -0.160326   1 C  py        
+    28      0.222796   6 C  py                3     -0.174728   1 C  px        
+    13      0.153762   2 C  py               34     -0.151726   7 H  s         
+    32      0.143638   6 C  py               36      0.135092   8 H  s         
+    12      0.131012   2 C  px               42      0.129883  10 C  px        
+    27      0.125535   6 C  px               35     -0.121839   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.759973D-01
-              MO Center=  9.0D-02,  1.4D-01,  1.4D-01, r^2= 4.1D+00
+ Vector   10  Occ=2.000000D+00  E=-4.439133D-01
+              MO Center=  1.4D-01, -2.0D-01,  1.3D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.245699  10 C  px                4      0.184913   1 C  py        
-    28     -0.178608   6 C  py               46      0.179227  10 C  px        
-    51      0.152255  12 H  s         
+     4      0.198300   1 C  py               27      0.194872   6 C  px        
+    12     -0.179664   2 C  px               42     -0.178027  10 C  px        
+    23     -0.156020   5 H  s                51     -0.144344  12 H  s         
+     8      0.142222   1 C  py               46     -0.130959  10 C  px        
+    30      0.123808   6 C  s                43     -0.124202  10 C  py        
 
- Vector   14  Occ=2.000000D+00  E=-3.595731D-01
-              MO Center=  1.9D-01, -1.4D-01,  1.1D-01, r^2= 3.4D+00
+ Vector   11  Occ=2.000000D+00  E=-4.300641D-01
+              MO Center= -5.6D-01,  1.8D-01, -3.2D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.215017   1 C  px                7      0.168630   1 C  px        
-    37      0.167905   8 H  s                28      0.161439   6 C  py        
-    13     -0.157533   2 C  py               12     -0.154691   2 C  px        
-    36      0.153541   8 H  s         
+     5      0.208255   1 C  pz               44      0.209131  10 C  pz        
+    48      0.154607  10 C  pz                9      0.152822   1 C  pz        
+    38     -0.144865   9 H  s                19     -0.141266   3 H  s         
+    14      0.133456   2 C  pz               39     -0.133216   9 H  s         
+     4      0.131771   1 C  py               21      0.132026   4 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.390790D-01
-              MO Center=  1.1D-01, -5.6D-02, -3.6D-02, r^2= 2.8D+00
+ Vector   12  Occ=2.000000D+00  E=-3.840992D-01
+              MO Center= -7.2D-01,  2.3D-01, -4.2D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.236378   2 C  px               39     -0.191980   9 H  s         
-    27     -0.177538   6 C  px               16      0.175592   2 C  px        
-    14      0.174427   2 C  pz               28      0.156348   6 C  py        
-    18      0.151412   2 C  pz        
+     5      0.243916   1 C  pz               44     -0.229562  10 C  pz        
+     9      0.195158   1 C  pz               48     -0.182732  10 C  pz        
+    38      0.173239   9 H  s                19     -0.169708   3 H  s         
+    39      0.157536   9 H  s                20     -0.154130   3 H  s         
+    43     -0.154280  10 C  py               21      0.152427   4 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-1.760759D-01
-              MO Center=  5.2D-01,  4.3D-01, -1.5D-01, r^2= 2.6D+00
+ Vector   13  Occ=2.000000D+00  E=-3.692939D-01
+              MO Center=  2.8D-02, -8.2D-02,  6.9D-02, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.428731  10 C  pz               33      0.390482   6 C  pz        
-    44     -0.340387  10 C  pz               29      0.291942   6 C  pz        
-    18     -0.194101   2 C  pz               30     -0.175021   6 C  s         
-    39     -0.173015   9 H  s         
+    42      0.244554  10 C  px                4      0.199135   1 C  py        
+    46      0.192201  10 C  px               23     -0.173125   5 H  s         
+    51      0.171983  12 H  s                24     -0.163919   5 H  s         
+    52      0.162037  12 H  s                 8      0.156924   1 C  py        
+    28     -0.151660   6 C  py                5     -0.124841   1 C  pz        
 
- Vector   17  Occ=0.000000D+00  E= 2.164637D-02
-              MO Center=  2.5D-01,  3.6D-01, -8.0D-02, r^2= 2.9D+00
+ Vector   14  Occ=2.000000D+00  E=-3.653305D-01
+              MO Center= -7.1D-02,  1.6D-02, -2.7D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.596801   2 C  pz               48     -0.547342  10 C  pz        
-    30      0.451406   6 C  s                33     -0.376754   6 C  pz        
-    14      0.332039   2 C  pz               44     -0.299852  10 C  pz        
-    45      0.295726  10 C  s                20      0.282405   3 H  s         
-    29     -0.215965   6 C  pz               35     -0.201998   7 H  s         
+    12      0.231669   2 C  px               27     -0.207256   6 C  px        
+     3     -0.202876   1 C  px               42     -0.184175  10 C  px        
+    46     -0.157409  10 C  px                7     -0.156163   1 C  px        
+    16      0.145408   2 C  px               50      0.124693  11 H  s         
+    22      0.114873   4 H  s                31     -0.114179   6 C  px        
 
- Vector   18  Occ=0.000000D+00  E= 3.507333D-02
-              MO Center=  4.3D-01, -2.3D-01, -7.2D-01, r^2= 2.5D+00
+ Vector   15  Occ=2.000000D+00  E=-3.338913D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.226994   9 H  s                30     -0.527120   6 C  s         
-    18      0.497234   2 C  pz               20      0.439318   3 H  s         
-    33      0.375605   6 C  pz                6     -0.327130   1 C  s         
-    15     -0.305672   2 C  s                38      0.232019   9 H  s         
-    14      0.225123   2 C  pz               35      0.212341   7 H  s         
+    13      0.228563   2 C  py               43     -0.214517  10 C  py        
+     3     -0.200294   1 C  px               47     -0.167305  10 C  py        
+    17      0.157346   2 C  py                4     -0.155380   1 C  py        
+    12      0.155181   2 C  px                7     -0.153658   1 C  px        
+    35      0.153760   7 H  s                37     -0.153708   8 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.285762D-01
-              MO Center= -3.3D-01, -1.3D-01,  2.7D-01, r^2= 6.0D+00
+ Vector   16  Occ=2.000000D+00  E=-2.414038D-01
+              MO Center=  5.9D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.380727   1 C  s                22     -0.854529   4 H  s         
-    24     -0.851291   5 H  s                52     -0.654945  12 H  s         
-    37     -0.651346   8 H  s                45      0.598640  10 C  s         
-    30      0.539261   6 C  s                47      0.502792  10 C  py        
-    50     -0.486946  11 H  s                35     -0.477294   7 H  s         
+    33      0.331919   6 C  pz               29      0.305575   6 C  pz        
+    18      0.271255   2 C  pz               14      0.263210   2 C  pz        
+    32      0.177982   6 C  py               28      0.165789   6 C  py        
+    13      0.155304   2 C  py               17      0.151477   2 C  py        
+    39      0.129513   9 H  s                20      0.128333   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.607744D-01
-              MO Center=  1.7D-01, -7.2D-01,  3.3D-01, r^2= 5.1D+00
+ Vector   17  Occ=0.000000D+00  E= 3.523827D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.094020   7 H  s                32      0.824439   6 C  py        
-    37     -0.792106   8 H  s                 8      0.773031   1 C  py        
-    24      0.773270   5 H  s                22     -0.699387   4 H  s         
-     6      0.559253   1 C  s                15     -0.408924   2 C  s         
-    33     -0.367955   6 C  pz               52     -0.320157  12 H  s         
+    33     -0.555915   6 C  pz               18      0.519500   2 C  pz        
+    14      0.320465   2 C  pz               17      0.312339   2 C  py        
+    32     -0.303743   6 C  py               39      0.299341   9 H  s         
+    20      0.294649   3 H  s                29     -0.295799   6 C  pz        
+    22     -0.229751   4 H  s                50     -0.215057  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.645384D-01
-              MO Center= -7.1D-01,  2.3D-01,  2.7D-01, r^2= 5.1D+00
+ Vector   18  Occ=0.000000D+00  E= 1.199563D-01
+              MO Center= -2.1D-01,  5.1D-02, -1.2D-01, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.922901   4 H  s                50      0.896380  11 H  s         
-    24     -0.866625   5 H  s                 7      0.801621   1 C  px        
-    52     -0.760182  12 H  s                46      0.708394  10 C  px        
-     8     -0.487864   1 C  py                6      0.469093   1 C  s         
-    30     -0.376259   6 C  s                16      0.361825   2 C  px        
+     6      1.253318   1 C  s                45      1.227087  10 C  s         
+    52     -0.692294  12 H  s                24     -0.668860   5 H  s         
+    22     -0.652811   4 H  s                30      0.652246   6 C  s         
+    50     -0.638827  11 H  s                20     -0.627313   3 H  s         
+    39     -0.610944   9 H  s                37     -0.545196   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.766107D-01
-              MO Center= -2.7D-01, -2.3D-01, -1.6D-01, r^2= 6.3D+00
+ Vector   19  Occ=0.000000D+00  E= 1.584550D-01
+              MO Center= -1.1D-01,  2.5D-01, -1.5D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.647284   1 C  s                20     -1.154804   3 H  s         
-    30     -0.777503   6 C  s                52      0.778492  12 H  s         
-    37      0.732722   8 H  s                45     -0.713255  10 C  s         
-    24     -0.658794   5 H  s                22     -0.531156   4 H  s         
-    35      0.433133   7 H  s                31     -0.402278   6 C  px        
+    52     -0.858963  12 H  s                46      0.813848  10 C  px        
+    24     -0.721267   5 H  s                50      0.711389  11 H  s         
+    22      0.671419   4 H  s                39      0.639023   9 H  s         
+    37     -0.588475   8 H  s                20      0.544709   3 H  s         
+     8     -0.486716   1 C  py                7      0.450274   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 1.986719D-01
-              MO Center=  7.3D-01, -1.1D-01,  1.5D-01, r^2= 5.9D+00
+ Vector   20  Occ=0.000000D+00  E= 1.666165D-01
+              MO Center=  4.6D-01, -5.8D-01,  4.1D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.717146   6 C  s                37     -1.009220   8 H  s         
-    45     -1.003603  10 C  s                35     -0.957623   7 H  s         
-    50      0.705224  11 H  s                52      0.658838  12 H  s         
-    15     -0.649828   2 C  s                20     -0.600497   3 H  s         
-     9     -0.519372   1 C  pz               22      0.379220   4 H  s         
+    35      1.052255   7 H  s                37     -0.846264   8 H  s         
+    32      0.674106   6 C  py               24      0.607892   5 H  s         
+     6      0.560588   1 C  s                45     -0.557800  10 C  s         
+     8      0.545877   1 C  py               22     -0.452350   4 H  s         
+    20     -0.427096   3 H  s                50      0.395516  11 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.059070D-01
-              MO Center= -9.2D-01,  1.5D-01, -1.4D-01, r^2= 5.2D+00
+ Vector   21  Occ=0.000000D+00  E= 1.835666D-01
+              MO Center= -6.0D-01,  3.9D-02, -2.9D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.375197  10 C  s                20     -1.184246   3 H  s         
-     9     -1.082759   1 C  pz               50     -0.858135  11 H  s         
-    22      0.777785   4 H  s                24      0.658512   5 H  s         
-    52     -0.654751  12 H  s                15     -0.486345   2 C  s         
-    18      0.439518   2 C  pz               39      0.392284   9 H  s         
+     6      1.690003   1 C  s                45     -1.561624  10 C  s         
+    24     -0.906139   5 H  s                20     -0.810081   3 H  s         
+    39      0.791411   9 H  s                52      0.739944  12 H  s         
+    50      0.701244  11 H  s                22     -0.680922   4 H  s         
+    37      0.300617   8 H  s                 7     -0.286866   1 C  px        
 
- Vector   25  Occ=0.000000D+00  E= 2.403760D-01
-              MO Center= -3.1D-01,  2.0D-02,  1.7D-01, r^2= 4.4D+00
+ Vector   22  Occ=0.000000D+00  E= 1.904876D-01
+              MO Center=  5.5D-01, -3.1D-01,  1.7D-02, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.487840   2 C  s                 7     -0.980146   1 C  px        
-     6     -0.953815   1 C  s                50      0.906849  11 H  s         
-    30     -0.798485   6 C  s                45     -0.754853  10 C  s         
-    31      0.745270   6 C  px               46      0.673820  10 C  px        
-    24      0.564895   5 H  s                17     -0.506584   2 C  py        
+    30      1.441783   6 C  s                37     -0.887850   8 H  s         
+    35     -0.870812   7 H  s                45     -0.828175  10 C  s         
+    39      0.761347   9 H  s                52      0.597747  12 H  s         
+    24      0.543306   5 H  s                20      0.525942   3 H  s         
+     6     -0.506987   1 C  s                22     -0.506699   4 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.437636D-01
-              MO Center=  2.1D-01, -8.9D-02,  2.6D-01, r^2= 5.9D+00
+ Vector   23  Occ=0.000000D+00  E= 2.000440D-01
+              MO Center= -4.2D-01, -2.6D-01,  1.0D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.266745   2 C  s                35      1.002477   7 H  s         
-    37     -1.000357   8 H  s                 8     -0.923191   1 C  py        
-    32      0.807299   6 C  py               22      0.784711   4 H  s         
-     6     -0.713445   1 C  s                52      0.690299  12 H  s         
-    50     -0.676747  11 H  s                24     -0.593496   5 H  s         
+    30      1.099426   6 C  s                20     -0.936381   3 H  s         
+    22      0.897765   4 H  s                 9     -0.890655   1 C  pz        
+    35     -0.699606   7 H  s                50      0.654623  11 H  s         
+    37     -0.543058   8 H  s                48     -0.537573  10 C  pz        
+    39     -0.492764   9 H  s                45     -0.493662  10 C  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.437331D-01
-              MO Center=  3.1D-01,  1.8D-01,  6.9D-02, r^2= 4.5D+00
+ Vector   24  Occ=0.000000D+00  E= 2.046834D-01
+              MO Center= -7.0D-01,  5.5D-01, -5.6D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.305323   2 C  px               30     -1.350536   6 C  s         
-    46     -1.336754  10 C  px               32     -1.194318   6 C  py        
-    15      1.083782   2 C  s                31      1.042288   6 C  px        
-    52      1.020988  12 H  s                50     -0.997186  11 H  s         
-     6      0.939264   1 C  s                 7      0.850619   1 C  px        
+    50     -1.111155  11 H  s                39      1.069881   9 H  s         
+    20     -0.874157   3 H  s                48      0.843610  10 C  pz        
+    22      0.834220   4 H  s                 9     -0.681319   1 C  pz        
+    47      0.597762  10 C  py                8     -0.388931   1 C  py        
+    30     -0.265140   6 C  s                35      0.224437   7 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 3.949731D-01
-              MO Center=  1.4D-01,  9.2D-01, -2.7D-02, r^2= 3.5D+00
+ Vector   25  Occ=0.000000D+00  E= 2.349884D-01
+              MO Center=  2.6D-01, -4.7D-02,  1.1D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.825808   2 C  py               45     -2.435470  10 C  s         
-    47      2.348520  10 C  py               15      1.570266   2 C  s         
-    31     -1.147671   6 C  px               37      0.739445   8 H  s         
-     7      0.705231   1 C  px               30      0.673483   6 C  s         
-    52     -0.488849  12 H  s                48     -0.479309  10 C  pz        
+    52     -1.088231  12 H  s                24      1.004269   5 H  s         
+    46      0.871591  10 C  px               37      0.767938   8 H  s         
+    35     -0.695842   7 H  s                 8      0.637657   1 C  py        
+    22     -0.606463   4 H  s                50      0.536387  11 H  s         
+     7     -0.474566   1 C  px               32     -0.470301   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.448497D-01
-              MO Center= -1.6D-01, -4.2D-01,  2.3D-02, r^2= 3.5D+00
+ Vector   26  Occ=0.000000D+00  E= 2.495205D-01
+              MO Center= -2.5D-01, -7.2D-03, -1.0D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.501788   1 C  px                8     -0.487737   1 C  py        
-    31     -0.453303   6 C  px               47      0.439741  10 C  py        
-     3     -0.437311   1 C  px               43     -0.408018  10 C  py        
-    27      0.389858   6 C  px               21      0.366800   4 H  s         
-    32     -0.338832   6 C  py               39      0.310154   9 H  s         
+    15      2.845741   2 C  s                 6     -1.141988   1 C  s         
+    45     -1.034653  10 C  s                 7     -0.951513   1 C  px        
+    47      0.908681  10 C  py               30     -0.695921   6 C  s         
+    16     -0.601741   2 C  px                8     -0.563093   1 C  py        
+    48     -0.505906  10 C  pz               18     -0.341621   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.449488D-01
+              MO Center=  2.7D-01, -1.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.795355   2 C  py                7      1.295652   1 C  px        
+    16      1.267077   2 C  px               32     -1.151683   6 C  py        
+    37      1.124661   8 H  s                 6      1.115367   1 C  s         
+    45     -1.108645  10 C  s                47      1.113197  10 C  py        
+    35     -1.082867   7 H  s                18     -0.796774   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.344691D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.866839   6 C  s                16     -2.588291   2 C  px        
+    31     -2.396281   6 C  px               15     -2.322331   2 C  s         
+    17      1.200827   2 C  py               18     -1.194057   2 C  pz        
+    32      1.189818   6 C  py               33     -1.071659   6 C  pz        
+     8     -0.853213   1 C  py               46      0.810912  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.493413D-01
+              MO Center= -3.7D-01,  7.5D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.605742  10 C  px                8      0.561697   1 C  py        
+    42      0.461624  10 C  px                4     -0.441087   1 C  py        
+     9     -0.377105   1 C  pz               23      0.370890   5 H  s         
+    51      0.353710  12 H  s                27     -0.314978   6 C  px        
+    47     -0.278860  10 C  py                5      0.273402   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.910296D-01
+              MO Center= -2.0D-01, -3.6D-01,  1.0D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.001728   1 C  px                3     -0.648073   1 C  px        
+    32     -0.613792   6 C  py               47      0.486567  10 C  py        
+    16      0.468344   2 C  px               46     -0.449285  10 C  px        
+    31     -0.408532   6 C  px               48     -0.375234  10 C  pz        
+    43     -0.325689  10 C  py               34     -0.311108   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.005656D-01
+              MO Center=  3.1D-01, -1.5D-01,  6.2D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.687141  10 C  py               29     -0.578571   6 C  pz        
+     9      0.558119   1 C  pz               33      0.484252   6 C  pz        
+    14     -0.406234   2 C  pz               16     -0.408096   2 C  px        
+    43     -0.393537  10 C  py                7     -0.317058   1 C  px        
+    17      0.289976   2 C  py               13     -0.275237   2 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.117395D-01
+              MO Center=  1.1D-01,  2.0D-01, -5.0D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.750760  10 C  py               16     -0.731610   2 C  px        
+    48     -0.681105  10 C  pz               15      0.675969   2 C  s         
+     8     -0.607727   1 C  py                7     -0.542570   1 C  px        
+    43     -0.504134  10 C  py               44      0.456756  10 C  pz        
+    18     -0.453838   2 C  pz               30      0.443708   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.677038D-01
+              MO Center= -3.9D-01,  1.0D-01, -1.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.883616  10 C  pz                9      0.866509   1 C  pz        
+     8      0.555522   1 C  py               44      0.533607  10 C  pz        
+     5     -0.507476   1 C  pz               47     -0.492471  10 C  py        
+    19      0.342113   3 H  s                38     -0.343541   9 H  s         
+     4     -0.337258   1 C  py               21     -0.304093   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.115330D-01
+              MO Center=  7.0D-01, -3.8D-01,  3.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.812876   6 C  pz               29     -0.714964   6 C  pz        
+    32      0.494619   6 C  py               28     -0.439344   6 C  py        
+    17     -0.372562   2 C  py               14      0.361657   2 C  pz        
+    18     -0.347922   2 C  pz               16      0.313108   2 C  px        
+    48     -0.288641  10 C  pz                9     -0.261254   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.403301D-01
+              MO Center=  1.1D-01, -1.9D-01,  1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.032032   2 C  py               47      0.785053  10 C  py        
+    13     -0.646158   2 C  py                7      0.634230   1 C  px        
+    16      0.583309   2 C  px               48     -0.494991  10 C  pz        
+     8      0.464233   1 C  py               34      0.439040   7 H  s         
+    18     -0.432513   2 C  pz               23      0.380487   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.504084D-01
+              MO Center=  1.1D+00, -6.2D-01,  5.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.668730   8 H  s                31      0.643421   6 C  px        
+     7      0.565733   1 C  px               34     -0.536124   7 H  s         
+    12     -0.518068   2 C  px               30      0.492272   6 C  s         
+    27     -0.462260   6 C  px               46      0.348181  10 C  px        
+    16      0.331192   2 C  px               33      0.309266   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.965288D-01
+              MO Center= -7.0D-02, -4.5D-03,  2.7D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.458059   2 C  px               18      1.411868   2 C  pz        
+    30     -1.239467   6 C  s                 9     -1.026916   1 C  pz        
+    46     -0.875872  10 C  px                6      0.732352   1 C  s         
+    45      0.718568  10 C  s                48     -0.682329  10 C  pz        
+    24      0.531924   5 H  s                52      0.520686  12 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.343101D-01
+              MO Center= -1.4D-01, -6.5D-03, -1.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.099628   1 C  py               16      1.098368   2 C  px        
+    17     -0.985610   2 C  py               48      0.987048  10 C  pz        
+    46     -0.843550  10 C  px                9      0.819923   1 C  pz        
+    30     -0.759424   6 C  s                47      0.709587  10 C  py        
+    18     -0.697429   2 C  pz               50     -0.696703  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.729869D-01
+              MO Center= -5.6D-01,  1.6D-01, -3.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.964177   2 C  px               30     -0.783629   6 C  s         
+    18      0.556080   2 C  pz               38      0.499564   9 H  s         
+    19      0.495936   3 H  s                21      0.482097   4 H  s         
+    46     -0.483450  10 C  px               49      0.480062  11 H  s         
+     8      0.473693   1 C  py               17     -0.465156   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.942717D-01
+              MO Center=  1.3D-01, -1.1D-01,  1.2D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.315400  10 C  px               17     -1.047884   2 C  py        
+     8      0.893940   1 C  py               16     -0.786433   2 C  px        
+    52     -0.790236  12 H  s                24      0.770774   5 H  s         
+     9     -0.757946   1 C  pz                6     -0.716635   1 C  s         
+    35      0.708665   7 H  s                37     -0.702127   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042355D+00
+              MO Center= -6.1D-01,  1.8D-01, -3.9D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.731527   3 H  s                18      0.692742   2 C  pz        
+    39      0.644232   9 H  s                50     -0.619136  11 H  s         
+    19     -0.584372   3 H  s                38     -0.570826   9 H  s         
+    49      0.525894  11 H  s                21      0.512137   4 H  s         
+    22     -0.502914   4 H  s                33     -0.407932   6 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053153D+00
+              MO Center=  7.9D-01, -5.1D-01,  4.7D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.430648   6 C  py               35      1.285451   7 H  s         
+    37     -1.232563   8 H  s                31      0.863481   6 C  px        
+    46     -0.770709  10 C  px               28     -0.713984   6 C  py        
+    22      0.646073   4 H  s                 8     -0.581654   1 C  py        
+    33     -0.574077   6 C  pz               52      0.525454  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077920D+00
+              MO Center= -8.8D-01,  2.8D-01, -6.8D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.033263   9 H  s                20      1.022946   3 H  s         
+    50      0.870868  11 H  s                22     -0.849876   4 H  s         
+    38      0.652640   9 H  s                19     -0.625163   3 H  s         
+     9      0.573498   1 C  pz               48     -0.534603  10 C  pz        
+    49     -0.506778  11 H  s                21      0.496774   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.088231D+00
+              MO Center= -2.0D-01, -2.3D-01,  1.6D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.833963   5 H  s                51     -0.682794  12 H  s         
+    24     -0.650780   5 H  s                32     -0.617449   6 C  py        
+    31     -0.491731   6 C  px               17     -0.473749   2 C  py        
+    52      0.469374  12 H  s                46      0.459310  10 C  px        
+     7     -0.418157   1 C  px               16     -0.414377   2 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.111351D+00
+              MO Center=  4.1D-01, -7.2D-02,  1.1D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.936289  12 H  s                24      0.905158   5 H  s         
+    51     -0.808855  12 H  s                23     -0.685002   5 H  s         
+    31      0.677841   6 C  px               37     -0.665589   8 H  s         
+    35     -0.612120   7 H  s                27     -0.417693   6 C  px        
+    30      0.398805   6 C  s                 6     -0.387950   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.147262D+00
+              MO Center= -6.6D-01,  3.6D-01, -3.9D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.866488  12 H  s                47      0.807854  10 C  py        
+     8      0.790141   1 C  py               24      0.740839   5 H  s         
+    46      0.620590  10 C  px               45      0.585420  10 C  s         
+     6     -0.537150   1 C  s                50     -0.536411  11 H  s         
+    21     -0.506357   4 H  s                49      0.506453  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167496D+00
+              MO Center=  2.0D-01, -1.8D-01,  1.7D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.736248   2 C  px               30     -1.660800   6 C  s         
+    31      1.386246   6 C  px               17     -1.363639   2 C  py        
+    18      1.291535   2 C  pz               15      0.715220   2 C  s         
+    35     -0.709830   7 H  s                37     -0.703948   8 H  s         
+    45      0.692182  10 C  s                 6      0.687431   1 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.424701D+00
+              MO Center=  4.9D-01, -3.2D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.296261   6 C  s                26     -1.250945   6 C  s         
+    11     -0.929789   2 C  s                15      0.901229   2 C  s         
+    16     -0.812781   2 C  px               37     -0.620140   8 H  s         
+    35     -0.594247   7 H  s                41     -0.543696  10 C  s         
+     2     -0.538918   1 C  s                45      0.535348  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.509706D+00
+              MO Center=  6.3D-01, -4.2D-01,  3.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.079693   2 C  py               32     -2.219420   6 C  py        
+    16      2.195037   2 C  px               45     -1.458958  10 C  s         
+    31     -1.393204   6 C  px               18     -1.334712   2 C  pz        
+     6      1.324901   1 C  s                33      0.989378   6 C  pz        
+     7      0.846271   1 C  px               35     -0.778095   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.743122D+00
+              MO Center=  4.6D-01, -2.5D-01,  1.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.709848   6 C  s                 6     -1.995368   1 C  s         
+    45     -1.834791  10 C  s                15     -1.774923   2 C  s         
+    16     -1.764695   2 C  px               26     -1.305904   6 C  s         
+    41      0.966841  10 C  s                 2      0.928282   1 C  s         
+    31     -0.885023   6 C  px               11      0.711897   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.910188D+00
+              MO Center=  5.1D-02, -6.5D-02,  2.8D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.940919   2 C  s                45     -2.771803  10 C  s         
+     6     -2.582886   1 C  s                30     -2.186124   6 C  s         
+    11     -1.627656   2 C  s                41      0.982963  10 C  s         
+     2      0.916819   1 C  s                 7     -0.594863   1 C  px        
+    31      0.567248   6 C  px               52      0.494291  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034130D+00
+              MO Center= -5.5D-01,  1.3D-01, -2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.114419   1 C  s                45     -3.938001  10 C  s         
+    17      2.169594   2 C  py               16      1.603886   2 C  px        
+     2     -1.522808   1 C  s                41      1.463392  10 C  s         
+    18     -0.940799   2 C  pz               32     -0.857329   6 C  py        
+     7      0.757416   1 C  px               47      0.703317  10 C  py        
 
 
  center of mass
  --------------
- x =  -0.01266331 y =   0.06976868 z =   0.10557546
+ x =   0.16143794 y =  -0.23392821 z =   0.09585991
 
  moments of inertia (a.u.)
  ------------------
-         196.221962063420         -10.582078654072           7.252639369910
-         -10.582078654072         212.464588744143          18.833336103458
-           7.252639369910          18.833336103458         381.610762464745
+         214.600286751620         -22.210591404519         -23.200239387695
+         -22.210591404519         251.439573785672          78.415489593746
+         -23.200239387695          78.415489593746         341.962358078754
 
      Multipole analysis of the density
      ---------------------------------
@@ -120625,19 +206677,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.256888      0.343129      0.343129     -0.943146
-     1   0 1 0     -0.236855     -0.863810     -0.863810      1.490766
-     1   0 0 1     -0.050223     -1.485350     -1.485350      2.920476
+     1   1 0 0     -0.156421     -2.092583     -2.092583      4.028745
+     1   0 1 0      0.054760      3.510877      3.510877     -6.966995
+     1   0 0 1     -0.121666     -1.201001     -1.201001      2.280336
 
-     2   2 0 0    -19.278192    -74.179512    -74.179512    129.080832
-     2   1 1 0      0.744487     -3.609824     -3.609824      7.964136
-     2   1 0 1      0.181307      2.376580      2.376580     -4.571854
-     2   0 2 0    -20.406442    -68.609413    -68.609413    116.812383
-     2   0 1 1     -0.691907      5.646968      5.646968    -11.985842
-     2   0 0 2    -21.122354    -16.905705    -16.905705     12.689055
+     2   2 0 0    -19.089814    -71.288879    -71.288879    123.487945
+     2   1 1 0      0.255318     -6.835285     -6.835285     13.925888
+     2   1 0 1      0.138747     -7.032839     -7.032839     14.204425
+     2   0 2 0    -19.370689    -60.828159    -60.828159    102.285629
+     2   0 1 1     -0.781548     24.604350     24.604350    -49.990247
+     2   0 0 2    -20.449344    -31.795537    -31.795537     43.141729
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -120658,28 +206771,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.439551  -1.299271   0.301565    0.001659  -0.003793  -0.003300
-   2 C       0.019659   0.217231   0.284162    0.012813  -0.021204  -0.005659
-   3 H      -2.985211  -1.915120  -1.610472   -0.003502  -0.002174  -0.002765
-   4 H      -3.940415  -0.097486   1.036457    0.004184   0.000851  -0.001610
-   5 H      -2.266984  -3.002074   1.466392   -0.000260  -0.002436  -0.001659
-   6 C       2.367315  -1.271227   0.123634    0.003687  -0.005673   0.025701
-   7 H       2.393070  -3.130103   1.066091    0.003892  -0.004218   0.020729
-   8 H       4.113865  -0.201584   0.294064    0.001791  -0.000298  -0.001703
-   9 H       1.121616  -0.139530  -2.037300   -0.042414   0.056905  -0.010990
-  10 C       0.092991   2.757931  -0.209532    0.006858  -0.007524  -0.026726
-  11 H      -1.562244   3.894390   0.038696    0.006807  -0.006432   0.007939
-  12 H       1.940673   3.654292  -0.332426    0.004484  -0.004005   0.000044
+   1 C      -2.256030  -1.553520   0.368038   -0.000146   0.000399   0.000340
+   2 C       0.312969  -0.297041   0.234128   -0.000554   0.000219   0.001247
+   3 H      -2.875070  -2.038039  -1.552830    0.001202   0.000869   0.000071
+   4 H      -3.678306  -0.265237   1.157467   -0.000830   0.000037  -0.000740
+   5 H      -2.211273  -3.280243   1.501671   -0.000168   0.000182  -0.000287
+   6 C       2.415289  -1.316028   1.184106   -0.000406   0.000025   0.000659
+   7 H       2.437332  -3.122070   2.158933    0.001689  -0.000896  -0.000638
+   8 H       4.227476  -0.383591   0.947831   -0.000626   0.000112  -0.001304
+   9 H      -0.069820   1.725817  -3.255214    0.000458  -0.001286   0.000871
+  10 C       0.366058   2.143061  -1.269566   -0.000265  -0.000291   0.000597
+  11 H      -1.054389   3.493820  -0.593361    0.000288   0.000733  -0.000952
+  12 H       2.223077   3.043714  -1.184395   -0.000642  -0.000102   0.000136
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     5
- neb: final energy  -156.23180261479638     
+ neb: final energy  -156.37265811582904     
  neb: running bead                     6
 
                                  NWChem DFT Module
@@ -120689,6 +206802,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -120705,9 +206828,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -120736,7 +206859,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -120748,313 +206871,571 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    852.9
-   Time prior to 1st pass:    852.9
+   Time after variat. SCF:    136.2
+   Time prior to 1st pass:    136.2
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214458
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.942D+05 #integrals = 8.824D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1143687
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2296394179 -2.76D+02  1.38D-04  1.97D-05   853.5
- d= 0,ls=0.0,diis     2   -156.2296442327 -4.81D-06  4.02D-05  1.27D-06   853.8
- d= 0,ls=0.0,diis     3   -156.2296441810  5.17D-08  2.25D-05  1.98D-06   854.1
- d= 0,ls=0.0,diis     4   -156.2296444211 -2.40D-07  7.25D-06  1.13D-07   854.4
- d= 0,ls=0.0,diis     5   -156.2296444361 -1.49D-08  2.52D-06  1.10D-08   854.7
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2296444377 -1.65D-09  6.06D-07  8.79D-10   855.0
- d= 0,ls=0.0,diis     7   -156.2296444378 -1.28D-10  1.85D-07  2.24D-11   855.2
+ d= 0,ls=0.0,diis     1   -156.3728556431 -2.76D+02  1.60D-07  3.61D-11   136.3
+ d= 0,ls=0.0,diis     2   -156.3728556431  1.31D-12  9.25D-08  4.70D-11   136.3
 
 
-         Total DFT energy =     -156.229644437828
-      One electron energy =     -446.230644025749
-           Coulomb energy =      194.266981694981
-    Exchange-Corr. energy =      -24.528014578693
- Nuclear repulsion energy =      120.262032471632
+         Total DFT energy =     -156.372855643140
+      One electron energy =     -444.602203658196
+           Coulomb energy =      193.566503501234
+    Exchange-Corr. energy =      -24.589416918185
+ Nuclear repulsion energy =      119.252261432008
 
- Numeric. integr. density =       31.999977932952
+ Numeric. integr. density =       31.999994089433
 
-     Total iterative time =      2.3s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009084D+01
-              MO Center=  1.3D+00, -6.8D-01,  2.1D-01, r^2= 2.9D-02
+ Vector    1  Occ=2.000000D+00  E=-1.013015D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.2D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985558   6 C  s         
+    10      0.985529   2 C  s                11      0.109953   2 C  s         
+    15     -0.094791   2 C  s                30      0.032908   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.433938D-01
-              MO Center=  1.1D-01,  8.6D-02, -4.4D-02, r^2= 1.5D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011308D+01
+              MO Center= -9.8D-01, -5.2D-01,  5.8D-02, r^2= 8.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.452562   2 C  s                45      0.185157  10 C  s         
-    10     -0.173740   2 C  s                 6      0.167428   1 C  s         
-    11      0.163866   2 C  s         
+     1      0.906575   1 C  s                40     -0.388905  10 C  s         
+     2      0.104369   1 C  s                 6     -0.090105   1 C  s         
+    41     -0.046461  10 C  s                45      0.044497  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.036481D-01
-              MO Center= -8.4D-01, -4.1D-01,  1.0D-01, r^2= 2.2D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011237D+01
+              MO Center= -2.1D-02,  8.3D-01, -5.4D-01, r^2= 8.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.574708   1 C  s                45     -0.200416  10 C  s         
-     1     -0.188712   1 C  s                 2      0.178895   1 C  s         
+    40      0.906087  10 C  s                 1      0.387812   1 C  s         
+    41      0.102458  10 C  s                45     -0.083221  10 C  s         
+     2      0.042178   1 C  s                 6     -0.030143   1 C  s         
+    10      0.025515   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.659838D-01
-              MO Center=  5.5D-01,  1.9D-01,  8.8D-02, r^2= 2.4D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010177D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.412315   6 C  s                45     -0.403428  10 C  s         
-    13     -0.176094   2 C  py               26      0.161629   6 C  s         
-    25     -0.157819   6 C  s         
+    25      0.985086   6 C  s                26      0.106422   6 C  s         
+    30     -0.080850   6 C  s                15      0.025123   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.312124D-01
-              MO Center=  3.3D-01,  3.8D-01,  4.0D-02, r^2= 3.6D+00
+ Vector    5  Occ=2.000000D+00  E=-8.029263D-01
+              MO Center=  1.1D-01, -1.3D-01,  5.8D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.459346   2 C  s                45     -0.329516  10 C  s         
-    30     -0.302494   6 C  s                43     -0.184229  10 C  py        
-     6     -0.162992   1 C  s         
+    15      0.333244   2 C  s                 6      0.240591   1 C  s         
+    45      0.238994  10 C  s                30      0.198361   6 C  s         
+    11      0.171584   2 C  s                10     -0.161969   2 C  s         
+    26      0.113149   6 C  s                25     -0.102490   6 C  s         
+     1     -0.099661   1 C  s                40     -0.100094  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.763700D-01
-              MO Center= -2.1D-01, -2.3D-02, -1.8D-02, r^2= 3.0D+00
+ Vector    6  Occ=2.000000D+00  E=-6.900905D-01
+              MO Center= -5.1D-01,  3.8D-02, -1.8D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.187271   1 C  px               15      0.168928   2 C  s         
+     6      0.483916   1 C  s                45     -0.437668  10 C  s         
+     1     -0.158634   1 C  s                 2      0.150044   1 C  s         
+    40      0.143283  10 C  s                41     -0.135158  10 C  s         
+    13     -0.102879   2 C  py               23      0.096453   5 H  s         
+    12     -0.090351   2 C  px               19      0.089846   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.494290D-01
-              MO Center=  4.9D-02, -5.8D-02,  1.7D-01, r^2= 3.6D+00
+ Vector    7  Occ=2.000000D+00  E=-6.787261D-01
+              MO Center=  4.5D-01, -1.7D-01,  1.5D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.221814   1 C  py               27      0.199666   6 C  px        
-    30      0.185621   6 C  s                42     -0.164479  10 C  px        
-     8      0.157535   1 C  py        
+    30      0.416078   6 C  s                45     -0.328250  10 C  s         
+     6     -0.252306   1 C  s                26      0.172600   6 C  s         
+    25     -0.163687   6 C  s                12      0.156218   2 C  px        
+    40      0.107144  10 C  s                41     -0.102795  10 C  s         
+    34      0.095312   7 H  s                36      0.093938   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.318596D-01
-              MO Center= -5.3D-01, -3.8D-01,  6.5D-02, r^2= 2.9D+00
+ Vector    8  Occ=2.000000D+00  E=-5.207676D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.260361   1 C  pz                9      0.206177   1 C  pz        
-    28      0.177856   6 C  py               19     -0.155708   3 H  s         
+    15      0.463802   2 C  s                30     -0.282936   6 C  s         
+     6     -0.188337   1 C  s                45     -0.184353  10 C  s         
+    27     -0.178540   6 C  px                3      0.140505   1 C  px        
+    43     -0.139582  10 C  py               11      0.138753   2 C  s         
+    10     -0.134489   2 C  s                34     -0.127925   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.838237D-01
-              MO Center= -3.0D-01, -4.4D-01,  1.3D-01, r^2= 3.2D+00
+ Vector    9  Occ=2.000000D+00  E=-4.513597D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.190591   1 C  pz               27      0.179083   6 C  px        
-    23      0.177001   5 H  s                24      0.172969   5 H  s         
-    28     -0.168844   6 C  py               12     -0.163840   2 C  px        
-    43     -0.159952  10 C  py                9      0.155083   1 C  pz        
+    28      0.220991   6 C  py                3     -0.174749   1 C  px        
+    13      0.155465   2 C  py               34     -0.150233   7 H  s         
+    32      0.142626   6 C  py               36      0.136500   8 H  s         
+    27      0.129176   6 C  px               12      0.128071   2 C  px        
+    42      0.128002  10 C  px               35     -0.120798   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.760931D-01
-              MO Center=  1.6D-01,  8.1D-02,  1.5D-01, r^2= 4.1D+00
+ Vector   10  Occ=2.000000D+00  E=-4.438716D-01
+              MO Center=  1.4D-01, -2.0D-01,  1.2D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.229751  10 C  px               28      0.211541   6 C  py        
-     4     -0.190388   1 C  py               46     -0.172846  10 C  px        
-    32      0.157287   6 C  py                8     -0.150419   1 C  py        
+     4      0.198337   1 C  py               27      0.192719   6 C  px        
+    12     -0.182128   2 C  px               42     -0.180333  10 C  px        
+    23     -0.155612   5 H  s                51     -0.145106  12 H  s         
+     8      0.142168   1 C  py               46     -0.132633  10 C  px        
+    30      0.123947   6 C  s                43     -0.122138  10 C  py        
 
- Vector   14  Occ=2.000000D+00  E=-3.599779D-01
-              MO Center= -4.4D-02,  2.6D-01,  5.3D-02, r^2= 3.4D+00
+ Vector   11  Occ=2.000000D+00  E=-4.298943D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.1D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.225217   2 C  px                3      0.221527   1 C  px        
-    42      0.201801  10 C  px                7      0.176847   1 C  px        
-    27      0.173233   6 C  px               52      0.163535  12 H  s         
-    46      0.159858  10 C  px        
+     5      0.210307   1 C  pz               44      0.209230  10 C  pz        
+     9      0.154484   1 C  pz               48      0.154713  10 C  pz        
+    38     -0.142480   9 H  s                19     -0.141136   3 H  s         
+    14      0.134013   2 C  pz               21      0.133347   4 H  s         
+     4      0.130738   1 C  py               20     -0.130807   3 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.400569D-01
-              MO Center=  4.9D-03,  1.2D-01, -6.4D-02, r^2= 2.8D+00
+ Vector   12  Occ=2.000000D+00  E=-3.839784D-01
+              MO Center= -7.2D-01,  2.4D-01, -4.2D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.254728   2 C  py               43     -0.198504  10 C  py        
-    39     -0.191657   9 H  s                17      0.189539   2 C  py        
-    44      0.173031  10 C  pz        
+     5      0.241384   1 C  pz               44     -0.232505  10 C  pz        
+     9      0.193139   1 C  pz               48     -0.185333  10 C  pz        
+    38      0.171891   9 H  s                19     -0.167244   3 H  s         
+    39      0.156598   9 H  s                21      0.154567   4 H  s         
+    20     -0.151798   3 H  s                43     -0.151384  10 C  py        
 
- Vector   16  Occ=2.000000D+00  E=-1.742880D-01
-              MO Center=  6.4D-01,  2.3D-01, -1.2D-01, r^2= 2.6D+00
+ Vector   13  Occ=2.000000D+00  E=-3.693005D-01
+              MO Center=  5.9D-02, -5.6D-02,  4.6D-02, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.422934   6 C  pz               48     -0.399588  10 C  pz        
-    29      0.328500   6 C  pz               44     -0.309835  10 C  pz        
-    18      0.209747   2 C  pz               45      0.173640  10 C  s         
-    39      0.168457   9 H  s                14      0.152498   2 C  pz        
+    42      0.249013  10 C  px                4      0.196296   1 C  py        
+    46      0.196056  10 C  px               51      0.175529  12 H  s         
+    23     -0.170642   5 H  s                52      0.165375  12 H  s         
+    24     -0.161519   5 H  s                 8      0.154442   1 C  py        
+    28     -0.155031   6 C  py                5     -0.123920   1 C  pz        
 
- Vector   17  Occ=0.000000D+00  E= 2.024674D-02
-              MO Center=  4.4D-01,  1.1D-01, -8.1D-02, r^2= 2.9D+00
+ Vector   14  Occ=2.000000D+00  E=-3.653540D-01
+              MO Center= -9.5D-02, -2.9D-02, -1.8D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.531641   2 C  pz               33     -0.532886   6 C  pz        
-    45      0.495468  10 C  s                48     -0.418008  10 C  pz        
-    30      0.309999   6 C  s                14      0.302275   2 C  pz        
-    29     -0.295761   6 C  pz               44     -0.238137  10 C  pz        
-    20      0.235944   3 H  s                39     -0.219699   9 H  s         
+    12      0.230307   2 C  px               27     -0.209054   6 C  px        
+     3     -0.204432   1 C  px               42     -0.177294  10 C  px        
+     7     -0.157499   1 C  px               46     -0.152001  10 C  px        
+    16      0.144758   2 C  px               50      0.119787  11 H  s         
+    22      0.115081   4 H  s                31     -0.115320   6 C  px        
 
- Vector   18  Occ=0.000000D+00  E= 3.415669D-02
-              MO Center=  1.1D-01,  2.4D-01, -7.6D-01, r^2= 2.5D+00
+ Vector   15  Occ=2.000000D+00  E=-3.339629D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.212671   9 H  s                18      0.570499   2 C  pz        
-    20      0.467571   3 H  s                45     -0.457977  10 C  s         
-     6     -0.323718   1 C  s                15     -0.319819   2 C  s         
-    48      0.314621  10 C  pz               14      0.262111   2 C  pz        
-    38      0.222905   9 H  s                50      0.179759  11 H  s         
+    13      0.227691   2 C  py               43     -0.216139  10 C  py        
+     3     -0.201957   1 C  px               47     -0.168770  10 C  py        
+    12      0.156492   2 C  px               17      0.156781   2 C  py        
+     7     -0.154935   1 C  px                4     -0.153876   1 C  py        
+    35      0.153334   7 H  s                37     -0.153895   8 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.283511D-01
-              MO Center= -3.4D-01, -1.4D-01,  2.8D-01, r^2= 6.0D+00
+ Vector   16  Occ=2.000000D+00  E=-2.415115D-01
+              MO Center=  5.9D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.381640   1 C  s                24     -0.858431   5 H  s         
-    22     -0.852528   4 H  s                37     -0.651094   8 H  s         
-    52     -0.646850  12 H  s                30      0.596108   6 C  s         
-    45      0.545948  10 C  s                47      0.532346  10 C  py        
-    35     -0.486603   7 H  s                50     -0.485054  11 H  s         
+    33      0.330147   6 C  pz               29      0.304095   6 C  pz        
+    18      0.269626   2 C  pz               14      0.262836   2 C  pz        
+    32      0.180062   6 C  py               28      0.167308   6 C  py        
+    13      0.155946   2 C  py               17      0.152892   2 C  py        
+    39      0.128658   9 H  s                20      0.127784   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.610479D-01
-              MO Center= -5.8D-01,  5.6D-01,  1.4D-01, r^2= 5.1D+00
+ Vector   17  Occ=0.000000D+00  E= 3.530027D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.082995  11 H  s                46      0.858410  10 C  px        
-    52     -0.793029  12 H  s                22      0.786172   4 H  s         
-    24     -0.713154   5 H  s                 7      0.700665   1 C  px        
-     6      0.562106   1 C  s                 8     -0.448224   1 C  py        
-    15     -0.416115   2 C  s                37     -0.314781   8 H  s         
+    33     -0.554076   6 C  pz               18      0.520123   2 C  pz        
+    14      0.319927   2 C  pz               17      0.312508   2 C  py        
+    32     -0.306562   6 C  py               29     -0.295468   6 C  pz        
+    39      0.292290   9 H  s                20      0.286927   3 H  s         
+    22     -0.236822   4 H  s                50     -0.224704  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.643673D-01
-              MO Center= -2.3D-01, -6.3D-01,  4.0D-01, r^2= 5.1D+00
+ Vector   18  Occ=0.000000D+00  E= 1.199502D-01
+              MO Center= -2.0D-01,  4.5D-02, -1.2D-01, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.913104   1 C  py               24      0.905372   5 H  s         
-    35      0.905477   7 H  s                22     -0.872076   4 H  s         
-    37     -0.748654   8 H  s                32      0.677370   6 C  py        
-     6      0.509525   1 C  s                45     -0.375946  10 C  s         
-    15     -0.351303   2 C  s                50      0.314651  11 H  s         
+     6      1.250357   1 C  s                45      1.228345  10 C  s         
+    52     -0.694312  12 H  s                24     -0.672210   5 H  s         
+    30      0.655588   6 C  s                22     -0.647225   4 H  s         
+    50     -0.635139  11 H  s                20     -0.627190   3 H  s         
+    39     -0.612173   9 H  s                37     -0.543550   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.765821D-01
-              MO Center= -3.0D-01, -1.4D-01, -1.7D-01, r^2= 6.3D+00
+ Vector   19  Occ=0.000000D+00  E= 1.582912D-01
+              MO Center= -1.2D-01,  2.3D-01, -1.6D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.641662   1 C  s                20     -1.155001   3 H  s         
-    37      0.792895   8 H  s                45     -0.766839  10 C  s         
-    52      0.733237  12 H  s                30     -0.717908   6 C  s         
-    22     -0.639353   4 H  s                24     -0.546076   5 H  s         
-    31     -0.446853   6 C  px               50      0.426655  11 H  s         
+    52     -0.850680  12 H  s                46      0.815153  10 C  px        
+    24     -0.723391   5 H  s                50      0.705542  11 H  s         
+    22      0.662241   4 H  s                39      0.650250   9 H  s         
+    37     -0.580361   8 H  s                20      0.563879   3 H  s         
+     8     -0.489574   1 C  py                7      0.448491   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 1.990268D-01
-              MO Center=  2.8D-01,  7.3D-01,  2.9D-02, r^2= 5.9D+00
+ Vector   20  Occ=0.000000D+00  E= 1.664284D-01
+              MO Center=  4.7D-01, -5.7D-01,  4.0D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.727751  10 C  s                30     -1.015065   6 C  s         
-    52     -1.011949  12 H  s                50     -0.965295  11 H  s         
-    35      0.706216   7 H  s                37      0.668714   8 H  s         
-    15     -0.633328   2 C  s                20     -0.586888   3 H  s         
-     9     -0.540926   1 C  pz               17     -0.404100   2 C  py        
+    35      1.043399   7 H  s                37     -0.857228   8 H  s         
+    32      0.671615   6 C  py               24      0.601486   5 H  s         
+     6      0.561455   1 C  s                45     -0.560539  10 C  s         
+     8      0.542916   1 C  py               22     -0.446081   4 H  s         
+    20     -0.430407   3 H  s                50      0.379899  11 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.056895D-01
-              MO Center= -3.5D-01, -8.6D-01,  1.6D-02, r^2= 5.2D+00
+ Vector   21  Occ=0.000000D+00  E= 1.835250D-01
+              MO Center= -6.0D-01,  6.0D-02, -2.9D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.371723   6 C  s                20     -1.189543   3 H  s         
-     9     -1.094749   1 C  pz               35     -0.853870   7 H  s         
-    24      0.782071   5 H  s                22      0.656076   4 H  s         
-    37     -0.647731   8 H  s                15     -0.503845   2 C  s         
-    39      0.401609   9 H  s                18      0.398232   2 C  pz        
+     6      1.683353   1 C  s                45     -1.572373  10 C  s         
+    24     -0.898226   5 H  s                20     -0.794191   3 H  s         
+    39      0.786979   9 H  s                52      0.751227  12 H  s         
+    50      0.707337  11 H  s                22     -0.697380   4 H  s         
+     7     -0.293278   1 C  px               37      0.292803   8 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.399034D-01
-              MO Center= -2.0D-01, -2.2D-01,  2.0D-01, r^2= 4.3D+00
+ Vector   22  Occ=0.000000D+00  E= 1.914943D-01
+              MO Center=  6.1D-01, -3.6D-01,  7.9D-02, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.534303   2 C  s                 6     -0.981902   1 C  s         
-    35      0.879404   7 H  s                47      0.858536  10 C  py        
-    45     -0.799431  10 C  s                 8     -0.795211   1 C  py        
-    30     -0.764869   6 C  s                 7     -0.656609   1 C  px        
-    31      0.613929   6 C  px               22      0.539629   4 H  s         
+    30      1.498686   6 C  s                35     -0.907637   7 H  s         
+    37     -0.902986   8 H  s                45     -0.819074  10 C  s         
+    39      0.711198   9 H  s                52      0.613392  12 H  s         
+    24      0.570084   5 H  s                 6     -0.546418   1 C  s         
+    20      0.508419   3 H  s                22     -0.475113   4 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.442097D-01
-              MO Center=  2.4D-02,  3.1D-01,  2.0D-01, r^2= 6.0D+00
+ Vector   23  Occ=0.000000D+00  E= 1.993805D-01
+              MO Center= -4.2D-01, -1.5D-01,  4.9D-02, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.165800   2 C  s                46      1.032485  10 C  px        
-    50      1.024385  11 H  s                52     -1.008335  12 H  s         
-     7     -0.848226   1 C  px               24      0.778924   5 H  s         
-    35     -0.711891   7 H  s                37      0.708415   8 H  s         
-    32     -0.664371   6 C  py                6     -0.660962   1 C  s         
+    30      1.045247   6 C  s                20     -0.906331   3 H  s         
+    22      0.882516   4 H  s                 9     -0.867586   1 C  pz        
+    50      0.728140  11 H  s                35     -0.662409   7 H  s         
+    48     -0.600093  10 C  pz               39     -0.573170   9 H  s         
+    37     -0.525194   8 H  s                45     -0.475863  10 C  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.440807D-01
-              MO Center=  2.9D-01,  2.2D-01,  6.5D-02, r^2= 4.5D+00
+ Vector   24  Occ=0.000000D+00  E= 2.044237D-01
+              MO Center= -7.8D-01,  5.1D-01, -5.4D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.724928   2 C  py               16      1.534329   2 C  px        
-    47      1.481282  10 C  py               32     -1.430928   6 C  py        
-    45     -1.351140  10 C  s                 7      1.134694   1 C  px        
-    15      1.112609   2 C  s                37      1.010361   8 H  s         
-    35     -0.993458   7 H  s                 6      0.935837   1 C  s         
+    50     -1.083152  11 H  s                39      1.050790   9 H  s         
+    20     -0.911074   3 H  s                22      0.882525   4 H  s         
+    48      0.829991  10 C  pz                9     -0.717283   1 C  pz        
+    47      0.570890  10 C  py                8     -0.415692   1 C  py        
+    44      0.213077  10 C  pz               46     -0.200428  10 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 3.946715D-01
-              MO Center=  8.3D-01, -3.1D-01,  1.6D-01, r^2= 3.6D+00
+ Vector   25  Occ=0.000000D+00  E= 2.351246D-01
+              MO Center=  2.6D-01, -6.6D-02,  1.0D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.401251   6 C  s                16      2.241087   2 C  px        
-    31      2.188529   6 C  px               17     -1.759518   2 C  py        
-    15      1.518468   2 C  s                32     -0.981238   6 C  py        
-    47     -0.857280  10 C  py                8      0.825575   1 C  py        
-    46     -0.802801  10 C  px               52      0.747077  12 H  s         
+    52     -1.088945  12 H  s                24      1.010047   5 H  s         
+    46      0.878262  10 C  px               37      0.771692   8 H  s         
+    35     -0.696132   7 H  s                 8      0.622474   1 C  py        
+    22     -0.583166   4 H  s                50      0.527367  11 H  s         
+     7     -0.491528   1 C  px               32     -0.474434   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.449024D-01
-              MO Center= -4.5D-01,  7.9D-02, -5.1D-02, r^2= 3.5D+00
+ Vector   26  Occ=0.000000D+00  E= 2.492249D-01
+              MO Center= -2.5D-01, -2.5D-03, -1.0D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.624243   1 C  py               46     -0.531108  10 C  px        
-     4     -0.483520   1 C  py               31      0.400918   6 C  px        
-    42      0.401787  10 C  px               23      0.369363   5 H  s         
-    27     -0.366608   6 C  px                9     -0.350063   1 C  pz        
-    39      0.310327   9 H  s                49     -0.276326  11 H  s         
+    15      2.844995   2 C  s                 6     -1.138521   1 C  s         
+    45     -1.041443  10 C  s                 7     -0.939646   1 C  px        
+    47      0.912619  10 C  py               30     -0.689507   6 C  s         
+    16     -0.602893   2 C  px                8     -0.575429   1 C  py        
+    48     -0.513866  10 C  pz               18     -0.331186   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.448324D-01
+              MO Center=  2.7D-01, -1.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.797630   2 C  py                7      1.297415   1 C  px        
+    16      1.264611   2 C  px               32     -1.149202   6 C  py        
+     6      1.117172   1 C  s                37      1.121233   8 H  s         
+    45     -1.107541  10 C  s                47      1.112073  10 C  py        
+    35     -1.085453   7 H  s                18     -0.797935   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.351152D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.862381   6 C  s                16     -2.580444   2 C  px        
+    31     -2.393588   6 C  px               15     -2.324107   2 C  s         
+    18     -1.206034   2 C  pz               17      1.198646   2 C  py        
+    32      1.178968   6 C  py               33     -1.094203   6 C  pz        
+     8     -0.850854   1 C  py               46      0.811603  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.492135D-01
+              MO Center= -3.7D-01,  7.7D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.611935  10 C  px                8      0.565975   1 C  py        
+    42      0.464703  10 C  px                4     -0.443313   1 C  py        
+     9     -0.373856   1 C  pz               23      0.369872   5 H  s         
+    51      0.355023  12 H  s                27     -0.310957   6 C  px        
+     5      0.272517   1 C  pz               47     -0.272569  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.913850D-01
+              MO Center= -1.7D-01, -3.2D-01,  8.7D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.981806   1 C  px                3     -0.633682   1 C  px        
+    32     -0.612249   6 C  py               47      0.522938  10 C  py        
+    46     -0.440287  10 C  px               16      0.435453   2 C  px        
+    31     -0.410334   6 C  px               48     -0.384322  10 C  pz        
+    43     -0.347229  10 C  py               34     -0.312698   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.010035D-01
+              MO Center=  3.1D-01, -2.0D-01,  9.0D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.619366  10 C  py               29     -0.578265   6 C  pz        
+     9      0.552401   1 C  pz               33      0.483560   6 C  pz        
+    14     -0.422515   2 C  pz               16     -0.362235   2 C  px        
+    43     -0.353796  10 C  py                7     -0.315311   1 C  px        
+    48      0.288699  10 C  pz               13     -0.282621   2 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.110213D-01
+              MO Center=  8.0D-02,  1.9D-01, -6.8D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.783041  10 C  py               16      0.768089   2 C  px        
+    15     -0.692439   2 C  s                48      0.662304  10 C  pz        
+     8      0.607667   1 C  py                7      0.580293   1 C  px        
+    43      0.520198  10 C  py               18      0.462633   2 C  pz        
+    30     -0.463078   6 C  s                44     -0.444931  10 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.677030D-01
+              MO Center= -3.8D-01,  9.1D-02, -1.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.880809  10 C  pz                9      0.875379   1 C  pz        
+     8      0.548746   1 C  py               44      0.527859  10 C  pz        
+     5     -0.511473   1 C  pz               47     -0.495997  10 C  py        
+    19      0.338502   3 H  s                38     -0.338908   9 H  s         
+     4     -0.331563   1 C  py               21     -0.308169   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.119408D-01
+              MO Center=  7.1D-01, -3.9D-01,  3.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.821059   6 C  pz               29     -0.718977   6 C  pz        
+    32      0.494950   6 C  py               28     -0.437177   6 C  py        
+    18     -0.386681   2 C  pz               14      0.377372   2 C  pz        
+    17     -0.355695   2 C  py               16      0.273057   2 C  px        
+    48     -0.262289  10 C  pz               13      0.257253   2 C  py        
+
+ Vector   35  Occ=0.000000D+00  E= 8.406362D-01
+              MO Center=  9.0D-02, -1.8D-01,  9.4D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.037462   2 C  py               47      0.793625  10 C  py        
+     7      0.645959   1 C  px               13     -0.644160   2 C  py        
+    16      0.588345   2 C  px               48     -0.486519  10 C  pz        
+     8      0.468542   1 C  py               18     -0.447843   2 C  pz        
+    34      0.425828   7 H  s                23      0.384219   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.501059D-01
+              MO Center=  1.2D+00, -6.3D-01,  5.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.671846   8 H  s                31      0.651932   6 C  px        
+     7      0.551900   1 C  px               34     -0.547158   7 H  s         
+    12     -0.509507   2 C  px               30      0.493673   6 C  s         
+    27     -0.465238   6 C  px               46      0.345008  10 C  px        
+    16      0.317017   2 C  px               33      0.306366   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.983513D-01
+              MO Center= -8.1D-02,  7.5D-03,  3.5D-03, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.563138   2 C  px               18      1.337909   2 C  pz        
+    30     -1.317406   6 C  s                 9     -0.977688   1 C  pz        
+    46     -0.951938  10 C  px                6      0.762979   1 C  s         
+    45      0.737860  10 C  s                48     -0.636186  10 C  pz        
+     8      0.570065   1 C  py               24      0.556827   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.327464D-01
+              MO Center= -1.4D-01, -1.3D-02, -1.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.045461   1 C  py               48      1.046253  10 C  pz        
+    16      0.971998   2 C  px               17     -0.959571   2 C  py        
+     9      0.903886   1 C  pz               18     -0.811220   2 C  pz        
+    46     -0.757613  10 C  px               47      0.723107  10 C  py        
+    50     -0.674990  11 H  s                22     -0.666217   4 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.727789D-01
+              MO Center= -5.6D-01,  1.7D-01, -3.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.961598   2 C  px               30     -0.777730   6 C  s         
+    18      0.537372   2 C  pz               38      0.499572   9 H  s         
+    19      0.494022   3 H  s                46     -0.487479  10 C  px        
+    21      0.483619   4 H  s                49      0.483531  11 H  s         
+     8      0.467649   1 C  py               17     -0.464671   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.940261D-01
+              MO Center=  1.2D-01, -1.2D-01,  2.0D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.315243  10 C  px               17     -1.049222   2 C  py        
+     8      0.908288   1 C  py               52     -0.781966  12 H  s         
+    16     -0.774580   2 C  px               24      0.771914   5 H  s         
+     9     -0.745073   1 C  pz                6     -0.712396   1 C  s         
+    35      0.707995   7 H  s                37     -0.702244   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042701D+00
+              MO Center= -6.6D-01,  2.0D-01, -4.0D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.721135   3 H  s                18      0.691438   2 C  pz        
+    39      0.646396   9 H  s                50     -0.626202  11 H  s         
+    19     -0.584191   3 H  s                38     -0.572879   9 H  s         
+    22     -0.540773   4 H  s                49      0.535087  11 H  s         
+    21      0.527536   4 H  s                33     -0.387572   6 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.052997D+00
+              MO Center=  8.4D-01, -5.2D-01,  4.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.444973   6 C  py               35      1.298998   7 H  s         
+    37     -1.255034   8 H  s                31      0.892279   6 C  px        
+    46     -0.768228  10 C  px               28     -0.720659   6 C  py        
+    22      0.597316   4 H  s                33     -0.593183   6 C  pz        
+     8     -0.578227   1 C  py               24     -0.510931   5 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077696D+00
+              MO Center= -9.2D-01,  3.1D-01, -6.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.017006   3 H  s                39     -1.021034   9 H  s         
+    50      0.891874  11 H  s                22     -0.875151   4 H  s         
+    38      0.640396   9 H  s                19     -0.621596   3 H  s         
+     9      0.580654   1 C  pz               48     -0.547989  10 C  pz        
+    49     -0.524560  11 H  s                21      0.516158   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.087677D+00
+              MO Center= -1.7D-01, -2.0D-01,  1.2D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.823332   5 H  s                51     -0.706984  12 H  s         
+    24     -0.642128   5 H  s                32     -0.604278   6 C  py        
+    52      0.503029  12 H  s                17     -0.484080   2 C  py        
+    31     -0.471449   6 C  px               46      0.450020  10 C  px        
+    16     -0.413145   2 C  px                7     -0.409755   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110812D+00
+              MO Center=  3.9D-01, -1.1D-01,  1.2D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.942596  12 H  s                24      0.914475   5 H  s         
+    51     -0.800770  12 H  s                23     -0.703326   5 H  s         
+    31      0.681576   6 C  px               37     -0.665063   8 H  s         
+    35     -0.606309   7 H  s                27     -0.418381   6 C  px        
+    30      0.390276   6 C  s                 6     -0.371532   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.146765D+00
+              MO Center= -6.7D-01,  3.4D-01, -3.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.860916  12 H  s                 8      0.799010   1 C  py        
+    47      0.786447  10 C  py               24      0.750802   5 H  s         
+    46      0.630770  10 C  px               45      0.587402  10 C  s         
+     6     -0.539324   1 C  s                50     -0.519319  11 H  s         
+    21     -0.505215   4 H  s                49      0.501410  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167492D+00
+              MO Center=  2.2D-01, -1.9D-01,  1.7D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.739029   2 C  px               30     -1.660222   6 C  s         
+    31      1.388288   6 C  px               17     -1.355116   2 C  py        
+    18      1.307752   2 C  pz               15      0.716971   2 C  s         
+    35     -0.713576   7 H  s                37     -0.711406   8 H  s         
+     6      0.691189   1 C  s                45      0.688262  10 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.424189D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.293729   6 C  s                26     -1.249571   6 C  s         
+    11     -0.930692   2 C  s                15      0.903004   2 C  s         
+    16     -0.809706   2 C  px               37     -0.617790   8 H  s         
+    35     -0.595398   7 H  s                41     -0.543744  10 C  s         
+     2     -0.539178   1 C  s                45      0.530397  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.510640D+00
+              MO Center=  6.4D-01, -4.2D-01,  3.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.082590   2 C  py               32     -2.211206   6 C  py        
+    16      2.190879   2 C  px               45     -1.439327  10 C  s         
+    31     -1.406100   6 C  px               18     -1.340721   2 C  pz        
+     6      1.331093   1 C  s                33      0.986154   6 C  pz        
+     7      0.853679   1 C  px               35     -0.771140   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742324D+00
+              MO Center=  4.6D-01, -2.6D-01,  1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.716486   6 C  s                 6     -1.976291   1 C  s         
+    45     -1.847382  10 C  s                15     -1.779467   2 C  s         
+    16     -1.746563   2 C  px               26     -1.308209   6 C  s         
+    41      0.964022  10 C  s                 2      0.927617   1 C  s         
+    31     -0.897099   6 C  px               11      0.713414   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.910952D+00
+              MO Center=  4.7D-02, -7.3D-02,  2.4D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.938346   2 C  s                45     -2.753084  10 C  s         
+     6     -2.606526   1 C  s                30     -2.184568   6 C  s         
+    11     -1.625821   2 C  s                41      0.976906  10 C  s         
+     2      0.927623   1 C  s                 7     -0.598625   1 C  px        
+    31      0.569300   6 C  px               52      0.497425  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034609D+00
+              MO Center= -5.4D-01,  1.4D-01, -2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.105844   1 C  s                45     -3.960883  10 C  s         
+    17      2.186354   2 C  py               16      1.605441   2 C  px        
+     2     -1.516935   1 C  s                41      1.467854  10 C  s         
+    18     -0.952123   2 C  pz               32     -0.865758   6 C  py        
+     7      0.758317   1 C  px               47      0.705629  10 C  py        
 
 
  center of mass
  --------------
- x =   0.02084640 y =   0.01189644 z =   0.11417945
+ x =   0.16201075 y =  -0.23560375 z =   0.09085286
 
  moments of inertia (a.u.)
  ------------------
-         196.522676162518         -11.863487025246          -1.325784256762
-         -11.863487025246         216.885708174377          33.492958688543
-          -1.325784256762          33.492958688543         377.405440552984
+         215.117590586319         -22.252935714027         -23.403789012523
+         -22.252935714027         251.463316947390          78.676743972347
+         -23.403789012523          78.676743972347         341.877036581624
 
      Multipole analysis of the density
      ---------------------------------
@@ -121063,19 +207444,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.332405     -0.077689     -0.077689     -0.177027
-     1   0 1 0     -0.117725     -0.144885     -0.144885      0.172046
-     1   0 0 1     -0.072801     -1.596737     -1.596737      3.120672
+     1   1 0 0     -0.157639     -2.097515     -2.097515      4.037392
+     1   0 1 0      0.059370      3.531785      3.531785     -7.004199
+     1   0 0 1     -0.113773     -1.135135     -1.135135      2.156496
 
-     2   2 0 0    -19.320861    -74.055552    -74.055552    128.790242
-     2   1 1 0      0.688091     -4.092320     -4.092320      8.872731
-     2   1 0 1     -0.422508     -0.346162     -0.346162      0.269816
-     2   0 2 0    -20.083271    -67.357572    -67.357572    114.631873
-     2   0 1 1      0.320794     10.326509     10.326509    -20.332223
-     2   0 0 2    -21.427427    -18.326941    -18.326941     15.226455
+     2   2 0 0    -19.095150    -71.199102    -71.199102    123.303055
+     2   1 1 0      0.259598     -6.845910     -6.845910     13.951417
+     2   1 0 1      0.155926     -7.090053     -7.090053     14.336033
+     2   0 2 0    -19.379411    -60.905260    -60.905260    102.431108
+     2   0 1 1     -0.792279     24.674291     24.674291    -50.140861
+     2   0 0 2    -20.432222    -31.888275    -31.888275     43.344328
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -121096,28 +207538,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.428484  -1.318424   0.304111   -0.001908   0.002417  -0.004037
-   2 C       0.138335   0.009890   0.308875   -0.010606   0.019747  -0.010585
-   3 H      -2.994370  -1.899169  -1.612280   -0.003144  -0.002373  -0.002612
-   4 H      -3.918903  -0.080797   1.033250   -0.001945   0.000471  -0.002122
-   5 H      -2.292730  -3.010615   1.468657    0.002886   0.002566  -0.001859
-   6 C       2.382135  -1.288777   0.402215    0.000380   0.003455  -0.027957
-   7 H       2.443195  -3.180058   1.121635   -0.002521   0.010161   0.005601
-   8 H       4.119163  -0.196811   0.253035   -0.001108   0.005710  -0.001451
-   9 H       0.722180   0.561507  -2.140415    0.026441  -0.063077   0.006980
-  10 C       0.134304   2.680218  -0.468237   -0.005794   0.010981   0.022081
-  11 H      -1.541720   3.816144   0.007342   -0.003468   0.009018   0.017928
-  12 H       1.928419   3.664398  -0.292338    0.000784   0.000923  -0.001967
+   1 C      -2.252964  -1.557663   0.364774   -0.000130   0.000327   0.000349
+   2 C       0.316442  -0.303239   0.217853   -0.000517   0.000124   0.001054
+   3 H      -2.897212  -2.023376  -1.552129    0.001120   0.000833   0.000103
+   4 H      -3.661031  -0.272512   1.184579   -0.000672   0.000091  -0.000629
+   5 H      -2.198718  -3.294063   1.483486   -0.000152   0.000128  -0.000236
+   6 C       2.414793  -1.315561   1.184579   -0.000362  -0.000000   0.000762
+   7 H       2.428924  -3.116208   2.170466    0.001607  -0.000980  -0.000452
+   8 H       4.228800  -0.382989   0.961893   -0.000495   0.000108  -0.001052
+   9 H      -0.123188   1.757804  -3.257266    0.000267  -0.000655   0.000474
+  10 C       0.363945   2.143455  -1.276688   -0.000280  -0.000309   0.000393
+  11 H      -1.025896   3.502753  -0.554719    0.000241   0.000565  -0.000940
+  12 H       2.232412   3.022442  -1.222921   -0.000625  -0.000230   0.000174
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.11   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     6
- neb: final energy  -156.22964443782814     
+ neb: final energy  -156.37285564313970     
  neb: running bead                     7
 
                                  NWChem DFT Module
@@ -121127,6 +207569,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -121143,9 +207595,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -121174,7 +207626,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -121186,314 +207638,571 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    855.9
-   Time prior to 1st pass:    855.9
+   Time after variat. SCF:    136.6
+   Time prior to 1st pass:    136.6
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214458
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.943D+05 #integrals = 8.849D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1143687
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3226162913 -2.77D+02  2.00D-04  6.44D-05   856.7
- d= 0,ls=0.0,diis     2   -156.3226280403 -1.17D-05  8.44D-05  7.74D-06   857.1
- d= 0,ls=0.0,diis     3   -156.3226280297  1.06D-08  4.33D-05  8.22D-06   857.3
- d= 0,ls=0.0,diis     4   -156.3226290689 -1.04D-06  9.01D-06  3.77D-07   857.6
- d= 0,ls=0.0,diis     5   -156.3226291159 -4.70D-08  2.08D-06  8.48D-09   857.9
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3226291172 -1.30D-09  4.49D-07  3.82D-10   858.2
- d= 0,ls=0.0,diis     7   -156.3226291172 -5.34D-11  2.28D-07  3.94D-11   858.5
+ d= 0,ls=0.0,diis     1   -156.3730139138 -2.76D+02  4.52D-07  2.28D-10   136.6
+ d= 0,ls=0.0,diis     2   -156.3730139137  2.55D-11  2.95D-07  4.16D-10   136.7
 
 
-         Total DFT energy =     -156.322629117212
-      One electron energy =     -446.920073336770
-           Coulomb energy =      194.708622985290
-    Exchange-Corr. energy =      -24.587005114096
- Nuclear repulsion energy =      120.475826348364
+         Total DFT energy =     -156.373013913748
+      One electron energy =     -444.598398722817
+           Coulomb energy =      193.564593273764
+    Exchange-Corr. energy =      -24.589434836499
+ Nuclear repulsion energy =      119.250226371804
 
- Numeric. integr. density =       32.000023018613
+ Numeric. integr. density =       31.999994758474
 
-     Total iterative time =      2.6s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009369D+01
-              MO Center=  1.3D+00, -6.7D-01,  3.0D-01, r^2= 2.9D-02
+ Vector    1  Occ=2.000000D+00  E=-1.013010D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.1D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985405   6 C  s         
+    10      0.985524   2 C  s                11      0.109948   2 C  s         
+    15     -0.094801   2 C  s                30      0.032954   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.213644D-01
-              MO Center=  8.7D-02,  9.4D-02,  1.2D-02, r^2= 1.6D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011305D+01
+              MO Center= -9.2D-01, -4.4D-01,  1.9D-02, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.369876   2 C  s                45      0.255572  10 C  s         
-     6      0.192695   1 C  s                10     -0.163749   2 C  s         
-    11      0.162851   2 C  s                30      0.160879   6 C  s         
+     1      0.883263   1 C  s                40     -0.439379  10 C  s         
+     2      0.101818   1 C  s                 6     -0.088251   1 C  s         
+    41     -0.052162  10 C  s                45      0.049134  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.957667D-01
-              MO Center= -7.9D-01, -2.6D-01,  6.5D-02, r^2= 2.4D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011241D+01
+              MO Center= -8.0D-02,  7.5D-01, -5.0D-01, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.559032   1 C  s                45     -0.301556  10 C  s         
-     1     -0.182821   1 C  s                 2      0.172837   1 C  s         
+    40      0.882716  10 C  s                 1      0.438311   1 C  s         
+    41      0.099685  10 C  s                45     -0.080673  10 C  s         
+     2      0.047996   1 C  s                 6     -0.035118   1 C  s         
+    10      0.026254   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.734674D-01
-              MO Center=  5.7D-01,  9.5D-02,  7.6D-02, r^2= 2.5D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010178D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.423277   6 C  s                45     -0.399744  10 C  s         
-    26      0.170777   6 C  s                25     -0.164184   6 C  s         
+    25      0.985085   6 C  s                26      0.106423   6 C  s         
+    30     -0.080880   6 C  s                15      0.025140   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.180224D-01
-              MO Center=  3.3D-01,  8.6D-02,  9.7D-02, r^2= 3.7D+00
+ Vector    5  Occ=2.000000D+00  E=-8.029116D-01
+              MO Center=  1.1D-01, -1.4D-01,  5.7D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.477040   2 C  s                30     -0.284114   6 C  s         
-    45     -0.247524  10 C  s                 6     -0.181595   1 C  s         
-    43     -0.180402  10 C  py               27     -0.169509   6 C  px        
+    15      0.333070   2 C  s                 6      0.240419   1 C  s         
+    45      0.239079  10 C  s                30      0.198575   6 C  s         
+    11      0.171651   2 C  s                10     -0.161990   2 C  s         
+    26      0.113234   6 C  s                25     -0.102575   6 C  s         
+     1     -0.099667   1 C  s                40     -0.100005  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.653629D-01
-              MO Center= -5.6D-02,  3.0D-01, -6.7D-02, r^2= 3.1D+00
+ Vector    6  Occ=2.000000D+00  E=-6.901125D-01
+              MO Center= -4.9D-01,  5.4D-02, -1.9D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.180440  10 C  py               49      0.154997  11 H  s         
+     6      0.480140   1 C  s                45     -0.442382  10 C  s         
+     1     -0.157375   1 C  s                 2      0.148829   1 C  s         
+    40      0.144849  10 C  s                41     -0.136685  10 C  s         
+    13     -0.104333   2 C  py               23      0.095918   5 H  s         
+    51     -0.090563  12 H  s                19      0.088913   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.457727D-01
-              MO Center=  1.6D-01, -7.1D-02,  1.6D-01, r^2= 3.5D+00
+ Vector    7  Occ=2.000000D+00  E=-6.787063D-01
+              MO Center=  4.4D-01, -1.9D-01,  1.5D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.206072   1 C  py               42     -0.193478  10 C  px        
-    12     -0.190380   2 C  px               27      0.179501   6 C  px        
-    30      0.159558   6 C  s         
+    30      0.416352   6 C  s                45     -0.321738  10 C  s         
+     6     -0.259725   1 C  s                26      0.172750   6 C  s         
+    25     -0.163820   6 C  s                12      0.157302   2 C  px        
+    40      0.105062  10 C  s                41     -0.100854  10 C  s         
+    34      0.095299   7 H  s                36      0.094180   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.322956D-01
-              MO Center= -1.2D-01, -1.9D-01,  5.6D-02, r^2= 3.2D+00
+ Vector    8  Occ=2.000000D+00  E=-5.207414D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.209815   6 C  py               44      0.170891  10 C  pz        
-    21      0.153888   4 H  s         
+    15      0.463798   2 C  s                30     -0.282817   6 C  s         
+     6     -0.188014   1 C  s                45     -0.184704  10 C  s         
+    27     -0.178091   6 C  px                3      0.140313   1 C  px        
+    43     -0.139844  10 C  py               11      0.138798   2 C  s         
+    10     -0.134508   2 C  s                34     -0.127635   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.928119D-01
-              MO Center= -8.0D-01, -3.3D-01, -1.2D-01, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.514341D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.312346   1 C  pz                9      0.248973   1 C  pz        
-    19     -0.208718   3 H  s                20     -0.197035   3 H  s         
+    28      0.219237   6 C  py                3     -0.174524   1 C  px        
+    13      0.156921   2 C  py               34     -0.148945   7 H  s         
+    32      0.141532   6 C  py               36      0.138082   8 H  s         
+    27      0.133128   6 C  px               12      0.125009   2 C  px        
+    42      0.125209  10 C  px               35     -0.119920   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.735710D-01
-              MO Center= -1.5D-01, -2.6D-01,  2.4D-01, r^2= 3.9D+00
+ Vector   10  Occ=2.000000D+00  E=-4.438072D-01
+              MO Center=  1.5D-01, -2.0D-01,  1.1D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.205907   1 C  py               27     -0.195039   6 C  px        
-     3     -0.186214   1 C  px               21      0.181947   4 H  s         
-    22      0.177462   4 H  s                36     -0.167433   8 H  s         
-     8      0.165064   1 C  py               37     -0.162250   8 H  s         
-    42      0.159018  10 C  px        
+     4      0.198033   1 C  py               27      0.190211   6 C  px        
+    12     -0.184751   2 C  px               42     -0.183259  10 C  px        
+    23     -0.154788   5 H  s                51     -0.146246  12 H  s         
+     8      0.141853   1 C  py               46     -0.134758  10 C  px        
+    30      0.124441   6 C  s                16     -0.121948   2 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.563447D-01
-              MO Center= -8.2D-02,  6.0D-01, -2.2D-02, r^2= 3.1D+00
+ Vector   11  Occ=2.000000D+00  E=-4.299105D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.0D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.252738  10 C  px               12      0.242656   2 C  px        
-    46     -0.204170  10 C  px                3     -0.201774   1 C  px        
-    52     -0.198398  12 H  s                51     -0.186531  12 H  s         
-    27     -0.160959   6 C  px                7     -0.158677   1 C  px        
-    50      0.150285  11 H  s         
+     5      0.210972   1 C  pz               44      0.210395  10 C  pz        
+     9      0.155105   1 C  pz               48      0.155485  10 C  pz        
+    38     -0.141193   9 H  s                19     -0.140016   3 H  s         
+    14      0.134338   2 C  pz               21      0.134312   4 H  s         
+    49      0.132590  11 H  s                 4      0.129625   1 C  py        
 
- Vector   15  Occ=2.000000D+00  E=-3.239900D-01
-              MO Center=  1.4D-01,  1.5D-01,  1.3D-02, r^2= 2.9D+00
+ Vector   12  Occ=2.000000D+00  E=-3.840468D-01
+              MO Center= -7.3D-01,  2.5D-01, -4.0D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.298776   2 C  py               44      0.220906  10 C  pz        
-    17      0.218624   2 C  py               43     -0.208438  10 C  py        
-    48      0.182085  10 C  pz               47     -0.157535  10 C  py        
-     4     -0.155021   1 C  py               35      0.151811   7 H  s         
+     5      0.240422   1 C  pz               44     -0.233757  10 C  pz        
+     9      0.192373   1 C  pz               48     -0.186572  10 C  pz        
+    38      0.169393   9 H  s                19     -0.165798   3 H  s         
+    21      0.156653   4 H  s                39      0.154204   9 H  s         
+    49     -0.152754  11 H  s                20     -0.150525   3 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.236702D-01
-              MO Center=  6.1D-01, -2.0D-01,  1.2D-01, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.692630D-01
+              MO Center=  5.5D-02, -7.7D-02,  4.3D-02, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.369401   6 C  pz               29      0.335165   6 C  pz        
-    18      0.329968   2 C  pz               14      0.289145   2 C  pz        
-    48     -0.183726  10 C  pz               44     -0.181337  10 C  pz        
-    39      0.152685   9 H  s         
+    42      0.246866  10 C  px                4      0.196240   1 C  py        
+    46      0.194292  10 C  px               51      0.174936  12 H  s         
+    23     -0.172124   5 H  s                52      0.164921  12 H  s         
+    24     -0.162867   5 H  s                 8      0.154608   1 C  py        
+    28     -0.154314   6 C  py                5     -0.126820   1 C  pz        
 
- Vector   17  Occ=0.000000D+00  E= 3.017267D-02
-              MO Center=  4.1D-01, -3.1D-01,  1.4D-01, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.652116D-01
+              MO Center= -8.6D-02, -2.4D-02, -2.9D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.636661   2 C  pz               33     -0.584327   6 C  pz        
-    20      0.448349   3 H  s                39      0.382287   9 H  s         
-    14      0.368338   2 C  pz               29     -0.295296   6 C  pz        
-     6     -0.210716   1 C  s                 9      0.172907   1 C  pz        
-    32     -0.159030   6 C  py               52     -0.159473  12 H  s         
+    12      0.229731   2 C  px               27     -0.207279   6 C  px        
+     3     -0.203971   1 C  px               42     -0.179364  10 C  px        
+     7     -0.157290   1 C  px               46     -0.153671  10 C  px        
+    16      0.144477   2 C  px               50      0.117742  11 H  s         
+    31     -0.114134   6 C  px               22      0.113013   4 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.064547D-01
-              MO Center= -3.2D-01,  5.7D-01, -3.3D-01, r^2= 4.9D+00
+ Vector   15  Occ=2.000000D+00  E=-3.340749D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.188928  10 C  s                 6      0.984143   1 C  s         
-    39     -0.893322   9 H  s                50     -0.703464  11 H  s         
-    22     -0.682066   4 H  s                20     -0.478338   3 H  s         
-    30      0.447458   6 C  s                37     -0.437187   8 H  s         
-    15      0.419828   2 C  s                48     -0.415074  10 C  pz        
+    13      0.227663   2 C  py               43     -0.217790  10 C  py        
+     3     -0.202882   1 C  px               47     -0.170129  10 C  py        
+    12      0.156888   2 C  px               17      0.156836   2 C  py        
+     7     -0.155604   1 C  px               37     -0.153754   8 H  s         
+     4     -0.152594   1 C  py               35      0.153328   7 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.490371D-01
-              MO Center=  2.6D-01,  1.4D-01,  9.1D-03, r^2= 5.5D+00
+ Vector   16  Occ=2.000000D+00  E=-2.415906D-01
+              MO Center=  5.9D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.956534   5 H  s                52      0.868069  12 H  s         
-     6     -0.837491   1 C  s                39     -0.758012   9 H  s         
-    37      0.667658   8 H  s                30     -0.594624   6 C  s         
-    46     -0.574164  10 C  px               48     -0.517160  10 C  pz        
-    31     -0.454017   6 C  px               35      0.429705   7 H  s         
+    33      0.328082   6 C  pz               29      0.302367   6 C  pz        
+    18      0.268356   2 C  pz               14      0.262849   2 C  pz        
+    32      0.182528   6 C  py               28      0.169289   6 C  py        
+    13      0.155857   2 C  py               17      0.153793   2 C  py        
+    39      0.127858   9 H  s                20      0.127160   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.655360D-01
-              MO Center=  2.3D-01,  2.5D-01,  2.2D-02, r^2= 5.4D+00
+ Vector   17  Occ=0.000000D+00  E= 3.544656D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.967754   7 H  s                50      0.922128  11 H  s         
-    46      0.745138  10 C  px               39     -0.667713   9 H  s         
-    52     -0.661130  12 H  s                32      0.587685   6 C  py        
-    48     -0.539788  10 C  pz               37     -0.492266   8 H  s         
-     7      0.474465   1 C  px               22      0.344783   4 H  s         
+    33     -0.551785   6 C  pz               18      0.521377   2 C  pz        
+    14      0.319608   2 C  pz               17      0.312017   2 C  py        
+    32     -0.310346   6 C  py               29     -0.294761   6 C  pz        
+    39      0.284495   9 H  s                20      0.280475   3 H  s         
+    22     -0.243280   4 H  s                50     -0.233904  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.710572D-01
-              MO Center= -3.4D-01, -2.4D-01,  1.1D-01, r^2= 5.4D+00
+ Vector   18  Occ=0.000000D+00  E= 1.199317D-01
+              MO Center= -2.0D-01,  3.8D-02, -1.1D-01, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.014308   4 H  s                 8     -0.899197   1 C  py        
-    37      0.892700   8 H  s                24     -0.839650   5 H  s         
-    45      0.676830  10 C  s                39     -0.665467   9 H  s         
-    47     -0.499048  10 C  py               30     -0.489194   6 C  s         
-    32     -0.436029   6 C  py               20     -0.381305   3 H  s         
+     6      1.247442   1 C  s                45      1.229709  10 C  s         
+    52     -0.694769  12 H  s                24     -0.676120   5 H  s         
+    30      0.658076   6 C  s                22     -0.641608   4 H  s         
+    50     -0.631510  11 H  s                20     -0.626974   3 H  s         
+    39     -0.614597   9 H  s                37     -0.540768   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.791121D-01
-              MO Center= -7.8D-01, -2.1D-01, -1.3D-01, r^2= 5.8D+00
+ Vector   19  Occ=0.000000D+00  E= 1.581260D-01
+              MO Center= -1.4D-01,  2.0D-01, -1.6D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.848389   1 C  s                20     -1.111331   3 H  s         
-    22     -0.941391   4 H  s                45     -0.919610  10 C  s         
-    30     -0.665059   6 C  s                37      0.528189   8 H  s         
-    52      0.519305  12 H  s                50      0.515415  11 H  s         
-    24     -0.479869   5 H  s                35      0.464009   7 H  s         
+    52     -0.839768  12 H  s                46      0.812902  10 C  px        
+    24     -0.732499   5 H  s                50      0.696269  11 H  s         
+    22      0.656138   4 H  s                39      0.658479   9 H  s         
+    20      0.584252   3 H  s                37     -0.562111   8 H  s         
+     8     -0.497123   1 C  py                7      0.446520   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.002199D-01
-              MO Center=  6.8D-01,  6.8D-01,  1.1D-01, r^2= 5.5D+00
+ Vector   20  Occ=0.000000D+00  E= 1.663323D-01
+              MO Center=  5.0D-01, -5.4D-01,  3.8D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.454898  10 C  s                30     -1.286643   6 C  s         
-    52     -1.081470  12 H  s                35      0.914336   7 H  s         
-    50     -0.902347  11 H  s                37      0.737100   8 H  s         
-    48      0.598731  10 C  pz               17     -0.460154   2 C  py        
-    15     -0.428259   2 C  s                39      0.370483   9 H  s         
+    35      1.029626   7 H  s                37     -0.876347   8 H  s         
+    32      0.667550   6 C  py               24      0.591466   5 H  s         
+     6      0.556103   1 C  s                45     -0.555834  10 C  s         
+     8      0.538193   1 C  py               22     -0.433267   4 H  s         
+    20     -0.423598   3 H  s                52     -0.399933  12 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.091183D-01
-              MO Center= -9.5D-01, -6.8D-01, -1.5D-01, r^2= 4.3D+00
+ Vector   21  Occ=0.000000D+00  E= 1.834605D-01
+              MO Center= -6.0D-01,  8.8D-02, -2.9D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.319532   3 H  s                 9      1.213310   1 C  pz        
-    24     -0.936614   5 H  s                30     -0.775300   6 C  s         
-    22     -0.633865   4 H  s                39     -0.533828   9 H  s         
-    15      0.493482   2 C  s                35      0.456703   7 H  s         
-    50      0.408081  11 H  s                18     -0.403001   2 C  pz        
+     6      1.677652   1 C  s                45     -1.586404  10 C  s         
+    24     -0.882141   5 H  s                20     -0.781160   3 H  s         
+    39      0.781735   9 H  s                52      0.763282  12 H  s         
+    22     -0.717612   4 H  s                50      0.717196  11 H  s         
+     7     -0.299404   1 C  px               47     -0.291798  10 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.349232D-01
-              MO Center= -3.8D-02, -1.7D-02,  2.4D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.925130D-01
+              MO Center=  6.9D-01, -4.2D-01,  1.5D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.986015   7 H  s                50     -0.915500  11 H  s         
-    22      0.882381   4 H  s                24     -0.821173   5 H  s         
-    46     -0.819702  10 C  px                8     -0.773126   1 C  py        
-    52      0.714617  12 H  s                32      0.606537   6 C  py        
-    37     -0.601181   8 H  s                45     -0.578085  10 C  s         
+    30      1.567262   6 C  s                35     -0.947809   7 H  s         
+    37     -0.930064   8 H  s                45     -0.813318  10 C  s         
+    39      0.647465   9 H  s                52      0.632823  12 H  s         
+    24      0.600498   5 H  s                 6     -0.595473   1 C  s         
+    20      0.480695   3 H  s                22     -0.424606   4 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.564139D-01
-              MO Center= -4.2D-01,  3.2D-02,  3.3D-02, r^2= 3.7D+00
+ Vector   23  Occ=0.000000D+00  E= 1.987186D-01
+              MO Center= -4.6D-01, -2.9D-02, -2.0D-02, r^2= 5.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.768893   2 C  s                 6     -1.188784   1 C  s         
-     7     -1.085047   1 C  px               47      0.975479  10 C  py        
-    45     -0.908653  10 C  s                16     -0.682414   2 C  px        
-    30     -0.678871   6 C  s                52     -0.526305  12 H  s         
-    46      0.494003  10 C  px                8     -0.445583   1 C  py        
+    30      0.958918   6 C  s                20     -0.886280   3 H  s         
+    22      0.883447   4 H  s                 9     -0.852069   1 C  pz        
+    50      0.791926  11 H  s                48     -0.660886  10 C  pz        
+    39     -0.653846   9 H  s                35     -0.603042   7 H  s         
+    37     -0.492485   8 H  s                45     -0.439992  10 C  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.381106D-01
-              MO Center=  3.5D-01,  4.2D-02,  4.2D-02, r^2= 4.7D+00
+ Vector   24  Occ=0.000000D+00  E= 2.042907D-01
+              MO Center= -8.3D-01,  4.6D-01, -5.2D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.816803   2 C  py               47      1.318094  10 C  py        
-    32     -1.303613   6 C  py               45     -1.250311  10 C  s         
-    16      1.198136   2 C  px               37      1.194826   8 H  s         
-     7      1.167973   1 C  px               35     -1.031037   7 H  s         
-     6      0.993220   1 C  s                31     -0.570598   6 C  px        
+    50      1.056231  11 H  s                39     -1.035124   9 H  s         
+    20      0.942172   3 H  s                22     -0.918152   4 H  s         
+    48     -0.819980  10 C  pz                9      0.746907   1 C  pz        
+    47     -0.544504  10 C  py                8      0.434255   1 C  py        
+    44     -0.210898  10 C  pz                5      0.195479   1 C  pz        
 
- Vector   28  Occ=0.000000D+00  E= 4.051571D-01
-              MO Center=  9.8D-01, -5.0D-01,  2.6D-01, r^2= 3.3D+00
+ Vector   25  Occ=0.000000D+00  E= 2.352558D-01
+              MO Center=  2.6D-01, -9.3D-02,  1.0D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.921461   6 C  s                16      2.691049   2 C  px        
-    31      2.363971   6 C  px               15      2.281398   2 C  s         
-    17     -1.338398   2 C  py               32     -1.308710   6 C  py        
-     8      0.864843   1 C  py               46     -0.743351  10 C  px        
-     6      0.556379   1 C  s                52      0.554885  12 H  s         
+    52     -1.084043  12 H  s                24      1.019279   5 H  s         
+    46      0.880327  10 C  px               37      0.769296   8 H  s         
+    35     -0.704777   7 H  s                 8      0.611117   1 C  py        
+    22     -0.559849   4 H  s                50      0.518185  11 H  s         
+     7     -0.505178   1 C  px               32     -0.478443   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.490801D-01
-              MO Center= -5.3D-01,  2.5D-01, -8.2D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.491418D-01
+              MO Center= -2.5D-01,  2.1D-03, -1.1D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.614381   1 C  py               47     -0.555324  10 C  py        
-     4     -0.489969   1 C  py               46     -0.451884  10 C  px        
-    42      0.393285  10 C  px               23      0.351688   5 H  s         
-    27     -0.332444   6 C  px               51      0.333041  12 H  s         
-    15     -0.324400   2 C  s                 9     -0.318744   1 C  pz        
+    15      2.845279   2 C  s                 6     -1.130688   1 C  s         
+    45     -1.050421  10 C  s                 7     -0.929910   1 C  px        
+    47      0.919798  10 C  py               30     -0.688035   6 C  s         
+    16     -0.602463   2 C  px                8     -0.584657   1 C  py        
+    48     -0.514452  10 C  pz               18     -0.321283   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.448121D-01
+              MO Center=  2.6D-01, -1.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.800831   2 C  py                7      1.299079   1 C  px        
+    16      1.265803   2 C  px               32     -1.148391   6 C  py        
+     6      1.119380   1 C  s                37      1.118307   8 H  s         
+    45     -1.111259  10 C  s                47      1.112430  10 C  py        
+    35     -1.089357   7 H  s                18     -0.798260   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.356444D-01
+              MO Center=  1.0D+00, -5.9D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.860104   6 C  s                16     -2.570696   2 C  px        
+    31     -2.390699   6 C  px               15     -2.326756   2 C  s         
+    18     -1.218231   2 C  pz               17      1.200332   2 C  py        
+    32      1.167730   6 C  py               33     -1.115438   6 C  pz        
+     8     -0.847818   1 C  py               46      0.812344  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.490778D-01
+              MO Center= -3.7D-01,  8.2D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.617627  10 C  px                8      0.570682   1 C  py        
+    42      0.467491  10 C  px                4     -0.446409   1 C  py        
+     9     -0.369868   1 C  pz               23      0.368314   5 H  s         
+    51      0.356544  12 H  s                27     -0.305697   6 C  px        
+     5      0.271495   1 C  pz               47     -0.268832  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.917066D-01
+              MO Center= -1.4D-01, -2.8D-01,  7.2D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.963265   1 C  px                3     -0.619536   1 C  px        
+    32     -0.610095   6 C  py               47      0.552059  10 C  py        
+    46     -0.429154  10 C  px               31     -0.413822   6 C  px        
+    16      0.405423   2 C  px               48     -0.397219  10 C  pz        
+    43     -0.366017  10 C  py               17      0.317655   2 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.014594D-01
+              MO Center=  3.2D-01, -2.3D-01,  1.2D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.575668   6 C  pz                9      0.545212   1 C  pz        
+    47      0.546632  10 C  py               33      0.485826   6 C  pz        
+    14     -0.439140   2 C  pz               48      0.343021  10 C  pz        
+    43     -0.309347  10 C  py               16     -0.297505   2 C  px        
+     7     -0.290220   1 C  px               13     -0.287249   2 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.106048D-01
+              MO Center=  4.1D-02,  1.8D-01, -8.2D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.813242  10 C  py               16      0.806762   2 C  px        
+    15     -0.705158   2 C  s                48      0.631789  10 C  pz        
+     7      0.625638   1 C  px                8      0.605040   1 C  py        
+    43      0.535967  10 C  py               30     -0.482989   6 C  s         
+     3     -0.473028   1 C  px               18      0.467659   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.678087D-01
+              MO Center= -3.8D-01,  8.5D-02, -1.3D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.879677   1 C  pz               48     -0.881044  10 C  pz        
+     8      0.542825   1 C  py               44      0.524489  10 C  pz        
+     5     -0.513580   1 C  pz               47     -0.503382  10 C  py        
+    19      0.334779   3 H  s                38     -0.333988   9 H  s         
+     4     -0.325095   1 C  py               21     -0.312471   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.124233D-01
+              MO Center=  7.2D-01, -4.0D-01,  3.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.826226   6 C  pz               29     -0.720827   6 C  pz        
+    32      0.495657   6 C  py               28     -0.435502   6 C  py        
+    18     -0.419141   2 C  pz               14      0.391281   2 C  pz        
+    17     -0.343237   2 C  py               13      0.256433   2 C  py        
+    38     -0.251940   9 H  s                19     -0.245354   3 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.411927D-01
+              MO Center=  6.4D-02, -1.6D-01,  7.2D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.037240   2 C  py               47      0.799530  10 C  py        
+     7      0.656713   1 C  px               13     -0.641367   2 C  py        
+    16      0.610593   2 C  px                8      0.478996   1 C  py        
+    48     -0.480429  10 C  pz               18     -0.452544   2 C  pz        
+    34      0.404906   7 H  s                23      0.387139   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.497525D-01
+              MO Center=  1.2D+00, -6.5D-01,  5.9D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.674388   8 H  s                31      0.655711   6 C  px        
+    34     -0.560859   7 H  s                 7      0.533035   1 C  px        
+    30      0.501575   6 C  s                12     -0.497822   2 C  px        
+    27     -0.468255   6 C  px               46      0.342151  10 C  px        
+    33      0.307731   6 C  pz               16      0.292707   2 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.993746D-01
+              MO Center= -9.0D-02,  5.7D-03, -1.4D-02, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.651655   2 C  px               30     -1.381671   6 C  s         
+    18      1.253230   2 C  pz               46     -1.022529  10 C  px        
+     9     -0.913538   1 C  pz                6      0.785091   1 C  s         
+    45      0.759468  10 C  s                 8      0.645561   1 C  py        
+    24      0.576459   5 H  s                52      0.567160  12 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.314622D-01
+              MO Center= -1.3D-01, -1.9D-02, -9.5D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.106330  10 C  pz                9      0.992193   1 C  pz        
+     8      0.983342   1 C  py               17     -0.924330   2 C  py        
+    18     -0.926081   2 C  pz               16      0.823016   2 C  px        
+    47      0.734662  10 C  py               46     -0.654535  10 C  px        
+    50     -0.649535  11 H  s                22     -0.641477   4 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.726295D-01
+              MO Center= -5.6D-01,  1.8D-01, -3.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.960120   2 C  px               30     -0.774376   6 C  s         
+    18      0.523288   2 C  pz               38      0.498486   9 H  s         
+    19      0.493301   3 H  s                46     -0.491377  10 C  px        
+    21      0.485273   4 H  s                49      0.485929  11 H  s         
+     8      0.464256   1 C  py               17     -0.465861   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.938902D-01
+              MO Center=  1.2D-01, -1.2D-01,  2.6D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.319256  10 C  px               17     -1.050083   2 C  py        
+     8      0.917823   1 C  py               52     -0.778719  12 H  s         
+    24      0.771746   5 H  s                16     -0.766990   2 C  px        
+     9     -0.733302   1 C  pz                6     -0.710666   1 C  s         
+    35      0.705086   7 H  s                37     -0.701151   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043112D+00
+              MO Center= -7.0D-01,  2.2D-01, -3.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.711638   3 H  s                18      0.688455   2 C  pz        
+    39      0.642690   9 H  s                50     -0.630132  11 H  s         
+    19     -0.584557   3 H  s                22     -0.574379   4 H  s         
+    38     -0.570047   9 H  s                21      0.541118   4 H  s         
+    49      0.542427  11 H  s                14     -0.385132   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053002D+00
+              MO Center=  8.8D-01, -5.3D-01,  4.9D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.453352   6 C  py               35      1.307751   7 H  s         
+    37     -1.274730   8 H  s                31      0.922088   6 C  px        
+    46     -0.766117  10 C  px               28     -0.724118   6 C  py        
+    33     -0.607852   6 C  pz                8     -0.572023   1 C  py        
+    22      0.550460   4 H  s                24     -0.511176   5 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077617D+00
+              MO Center= -9.5D-01,  3.4D-01, -6.3D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.011233   9 H  s                20      1.005223   3 H  s         
+    50      0.911690  11 H  s                22     -0.896076   4 H  s         
+    38      0.630636   9 H  s                19     -0.613136   3 H  s         
+     9      0.585099   1 C  pz               48     -0.560112  10 C  pz        
+    49     -0.542363  11 H  s                21      0.532647   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.087127D+00
+              MO Center= -1.4D-01, -1.6D-01,  8.6D-02, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.810593   5 H  s                51     -0.726651  12 H  s         
+    24     -0.628774   5 H  s                32     -0.591293   6 C  py        
+    52      0.528034  12 H  s                17     -0.493631   2 C  py        
+    31     -0.451409   6 C  px               46      0.445054  10 C  px        
+    16     -0.409190   2 C  px                7     -0.398626   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110524D+00
+              MO Center=  3.6D-01, -1.4D-01,  1.3D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.942756  12 H  s                24      0.926375   5 H  s         
+    51     -0.791114  12 H  s                23     -0.722153   5 H  s         
+    31      0.676292   6 C  px               37     -0.657798   8 H  s         
+    35     -0.604200   7 H  s                27     -0.416319   6 C  px        
+    30      0.390234   6 C  s                 6     -0.358089   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.146132D+00
+              MO Center= -6.7D-01,  3.2D-01, -3.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.856727  12 H  s                 8      0.800988   1 C  py        
+    47      0.771736  10 C  py               24      0.762468   5 H  s         
+    46      0.635409  10 C  px               45      0.580609  10 C  s         
+     6     -0.542688   1 C  s                50     -0.504099  11 H  s         
+    21     -0.499499   4 H  s                49      0.496373  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167346D+00
+              MO Center=  2.3D-01, -2.0D-01,  1.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.739191   2 C  px               30     -1.658536   6 C  s         
+    31      1.392352   6 C  px               17     -1.347236   2 C  py        
+    18      1.322470   2 C  pz               15      0.716729   2 C  s         
+    35     -0.720195   7 H  s                37     -0.718201   8 H  s         
+     6      0.686902   1 C  s                45      0.687710  10 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.423851D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.291627   6 C  s                26     -1.248887   6 C  s         
+    11     -0.931081   2 C  s                15      0.903859   2 C  s         
+    16     -0.804940   2 C  px               37     -0.615745   8 H  s         
+    35     -0.597583   7 H  s                41     -0.543364  10 C  s         
+     2     -0.539830   1 C  s                45      0.526336  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.512085D+00
+              MO Center=  6.4D-01, -4.2D-01,  3.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.087427   2 C  py               32     -2.203278   6 C  py        
+    16      2.188420   2 C  px               31     -1.426093   6 C  px        
+    45     -1.424874  10 C  s                18     -1.347672   2 C  pz        
+     6      1.338815   1 C  s                33      0.982901   6 C  pz        
+     7      0.859472   1 C  px               35     -0.764618   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742171D+00
+              MO Center=  4.5D-01, -2.6D-01,  1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.722643   6 C  s                 6     -1.960418   1 C  s         
+    45     -1.857301  10 C  s                15     -1.784493   2 C  s         
+    16     -1.727022   2 C  px               26     -1.310109   6 C  s         
+    41      0.959899  10 C  s                 2      0.929240   1 C  s         
+    31     -0.910953   6 C  px               18     -0.726288   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.911558D+00
+              MO Center=  4.5D-02, -8.1D-02,  2.2D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.939692   2 C  s                45     -2.738731  10 C  s         
+     6     -2.624691   1 C  s                30     -2.185382   6 C  s         
+    11     -1.624626   2 C  s                41      0.972590  10 C  s         
+     2      0.935530   1 C  s                 7     -0.601719   1 C  px        
+    31      0.572740   6 C  px               52      0.499396  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034981D+00
+              MO Center= -5.3D-01,  1.4D-01, -2.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.099275   1 C  s                45     -3.984751  10 C  s         
+    17      2.205090   2 C  py               16      1.606667   2 C  px        
+     2     -1.511160   1 C  s                41      1.472598  10 C  s         
+    18     -0.962465   2 C  pz               32     -0.870149   6 C  py        
+     7      0.759498   1 C  px               47      0.711507  10 C  py        
 
 
  center of mass
  --------------
- x =   0.03016436 y =  -0.01207871 z =   0.13970206
+ x =   0.16348360 y =  -0.23719925 z =   0.08718708
 
  moments of inertia (a.u.)
  ------------------
-         195.202739100418         -13.820150308300          -6.344735427244
-         -13.820150308300         222.010436628017          42.811909947726
-          -6.344735427244          42.811909947726         369.150945368707
+         215.522188104486         -22.412843879257         -23.575437324948
+         -22.412843879257         251.314467175309          78.814777848434
+         -23.575437324948          78.814777848434         341.699758800369
 
      Multipole analysis of the density
      ---------------------------------
@@ -121502,19 +208211,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.208430     -0.082940     -0.082940     -0.042551
-     1   0 1 0      0.012661      0.083751      0.083751     -0.154842
-     1   0 0 1     -0.129580     -1.882345     -1.882345      3.635110
+     1   1 0 0     -0.158882     -2.117104     -2.117104      4.075325
+     1   0 1 0      0.063911      3.553750      3.553750     -7.043589
+     1   0 0 1     -0.105362     -1.091702     -1.091702      2.078043
 
-     2   2 0 0    -19.109021    -73.635586    -73.635586    128.162151
-     2   1 1 0      0.342521     -4.783939     -4.783939      9.910399
-     2   1 0 1     -0.320266     -1.792539     -1.792539      3.264811
-     2   0 2 0    -19.325060    -65.318196    -65.318196    111.311331
-     2   0 1 1      0.154035     13.194264     13.194264    -26.234493
-     2   0 0 2    -21.239979    -20.097514    -20.097514     18.955049
+     2   2 0 0    -19.101723    -71.088279    -71.088279    123.074835
+     2   1 1 0      0.271065     -6.891443     -6.891443     14.053951
+     2   1 0 1      0.170297     -7.141324     -7.141324     14.452946
+     2   0 2 0    -19.391334    -60.973217    -60.973217    102.555101
+     2   0 1 1     -0.795622     24.710797     24.710797    -50.217217
+     2   0 0 2    -20.414591    -31.955389    -31.955389     43.496186
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -121535,28 +208305,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.421216  -1.322531   0.313754   -0.002186   0.002944  -0.006381
-   2 C       0.160665  -0.065040   0.444708   -0.002710   0.008891  -0.017662
-   3 H      -2.967920  -1.812226  -1.644979   -0.005905  -0.002672  -0.003575
-   4 H      -3.915616  -0.077890   1.035693   -0.002315   0.001832  -0.003135
-   5 H      -2.346701  -3.057596   1.410648    0.005537   0.005337  -0.002157
-   6 C       2.376836  -1.262063   0.568237    0.001760   0.001876  -0.017809
-   7 H       2.501378  -3.208724   1.137765   -0.003918   0.007710   0.003220
-   8 H       4.102911  -0.179410   0.237568    0.000222   0.006555  -0.004771
-   9 H       0.410657   1.350400  -2.383760    0.019138  -0.061102   0.022739
-  10 C       0.174990   2.562097  -0.626470   -0.005491   0.013832   0.009961
-  11 H      -1.483976   3.720906  -0.081274   -0.004612   0.010351   0.019839
-  12 H       1.909064   3.634918  -0.277932    0.000480   0.004446  -0.000270
+   1 C      -2.249095  -1.561891   0.361394   -0.000077   0.000271   0.000257
+   2 C       0.320381  -0.308439   0.203225   -0.000469   0.000082   0.000778
+   3 H      -2.920072  -2.010905  -1.550269    0.000878   0.000684   0.000102
+   4 H      -3.643131  -0.281439   1.212042   -0.000474   0.000104  -0.000515
+   5 H      -2.183738  -3.307325   1.465507   -0.000096   0.000136  -0.000218
+   6 C       2.414050  -1.315091   1.185565   -0.000306  -0.000010   0.000586
+   7 H       2.415719  -3.108335   2.184567    0.001317  -0.000787  -0.000291
+   8 H       4.230116  -0.382984   0.978295   -0.000398   0.000114  -0.000810
+   9 H      -0.169044   1.781595  -3.253948    0.000250  -0.000512   0.000310
+  10 C       0.364329   2.144055  -1.280907   -0.000268  -0.000272   0.000299
+  11 H      -0.995207   3.510699  -0.515322    0.000233   0.000438  -0.000661
+  12 H       2.242690   3.003298  -1.258493   -0.000590  -0.000247   0.000165
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     7
- neb: final energy  -156.32262911721182     
+ neb: final energy  -156.37301391374831     
  neb: running bead                     8
 
                                  NWChem DFT Module
@@ -121566,6 +208336,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -121582,9 +208362,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -121613,7 +208393,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -121625,317 +208405,571 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    859.2
-   Time prior to 1st pass:    859.2
+   Time after variat. SCF:    136.9
+   Time prior to 1st pass:    136.9
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214458
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.927D+05 #integrals = 8.817D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1143687
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3613951078 -2.76D+02  1.35D-04  4.11D-05   859.8
- d= 0,ls=0.0,diis     2   -156.3614043162 -9.21D-06  2.98D-05  7.23D-07   860.1
- d= 0,ls=0.0,diis     3   -156.3614043533 -3.71D-08  1.42D-05  9.02D-07   860.4
- d= 0,ls=0.0,diis     4   -156.3614044669 -1.14D-07  3.50D-06  3.43D-08   860.7
- d= 0,ls=0.0,diis     5   -156.3614044706 -3.68D-09  1.29D-06  6.59D-09   860.9
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3614044715 -8.92D-10  2.19D-07  7.61D-11   861.2
- d= 0,ls=0.0,diis     7   -156.3614044715 -1.27D-11  8.89D-08  6.57D-12   861.5
+ d= 0,ls=0.0,diis     1   -156.3731346746 -2.76D+02  1.92D-06  4.64D-09   137.0
+ d= 0,ls=0.0,diis     2   -156.3731346740  6.54D-10  1.27D-06  9.74D-09   137.0
 
 
-         Total DFT energy =     -156.361404471520
-      One electron energy =     -445.978538046761
-           Coulomb energy =      194.263130896839
-    Exchange-Corr. energy =      -24.598839482402
- Nuclear repulsion energy =      119.952842160804
+         Total DFT energy =     -156.373134673974
+      One electron energy =     -444.589715802105
+           Coulomb energy =      193.560274860022
+    Exchange-Corr. energy =      -24.589408538041
+ Nuclear repulsion energy =      119.245714806150
 
- Numeric. integr. density =       31.999982796094
+ Numeric. integr. density =       31.999995080872
 
-     Total iterative time =      2.3s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009868D+01
-              MO Center=  1.3D+00, -6.5D-01,  3.4D-01, r^2= 3.1D-02
+ Vector    1  Occ=2.000000D+00  E=-1.013007D+01
+              MO Center=  1.7D-01, -1.7D-01,  1.0D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985188   6 C  s         
+    10      0.985520   2 C  s                11      0.109945   2 C  s         
+    15     -0.094814   2 C  s                30      0.033006   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.087942D-01
-              MO Center=  6.0D-02,  5.2D-02,  3.6D-02, r^2= 1.7D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011304D+01
+              MO Center= -8.3D-01, -3.2D-01, -3.5D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.340533   2 C  s                45      0.252984  10 C  s         
-     6      0.221349   1 C  s                30      0.185662   6 C  s         
-    11      0.168402   2 C  s                10     -0.162070   2 C  s         
+     1      0.849716   1 C  s                40     -0.501275  10 C  s         
+     2      0.098117   1 C  s                 6     -0.085473   1 C  s         
+    41     -0.059136  10 C  s                45      0.054762  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.915447D-01
-              MO Center= -7.4D-01, -1.2D-01,  9.4D-03, r^2= 2.6D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011246D+01
+              MO Center= -1.6D-01,  6.3D-01, -4.6D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.537161   1 C  s                45     -0.352481  10 C  s         
-     1     -0.176131   1 C  s                 2      0.166761   1 C  s         
+    40      0.849098  10 C  s                 1      0.500248   1 C  s         
+    41      0.095719  10 C  s                45     -0.077063  10 C  s         
+     2      0.055146   1 C  s                 6     -0.041278   1 C  s         
+    10      0.027016   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.768817D-01
-              MO Center=  5.0D-01,  1.3D-01,  3.2D-02, r^2= 2.6D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010174D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.412879   6 C  s                45     -0.401870  10 C  s         
-    26      0.169036   6 C  s                25     -0.161474   6 C  s         
+    25      0.985087   6 C  s                26      0.106426   6 C  s         
+    30     -0.080903   6 C  s                15      0.025152   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.171259D-01
-              MO Center=  3.7D-01, -1.4D-01,  1.2D-01, r^2= 3.5D+00
+ Vector    5  Occ=2.000000D+00  E=-8.028869D-01
+              MO Center=  1.1D-01, -1.4D-01,  5.6D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.476848   2 C  s                30     -0.285375   6 C  s         
-    45     -0.202522  10 C  s                 6     -0.185549   1 C  s         
-    27     -0.184119   6 C  px               43     -0.156530  10 C  py        
+    15      0.333010   2 C  s                 6      0.240152   1 C  s         
+    45      0.239190  10 C  s                30      0.198752   6 C  s         
+    11      0.171710   2 C  s                10     -0.162015   2 C  s         
+    26      0.113378   6 C  s                25     -0.102707   6 C  s         
+     1     -0.099644   1 C  s                40     -0.099895  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.526796D-01
-              MO Center=  3.0D-01, -1.0D-01,  1.3D-01, r^2= 3.3D+00
+ Vector    6  Occ=2.000000D+00  E=-6.901536D-01
+              MO Center= -4.8D-01,  7.4D-02, -2.0D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.243531   6 C  py                3     -0.159230   1 C  px        
-    34     -0.159837   7 H  s                32      0.152196   6 C  py        
+     6      0.475401   1 C  s                45     -0.447855  10 C  s         
+     1     -0.155818   1 C  s                 2      0.147338   1 C  s         
+    40      0.146682  10 C  s                41     -0.138481  10 C  s         
+    13     -0.106028   2 C  py               23      0.095250   5 H  s         
+    51     -0.091360  12 H  s                19      0.087782   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.441687D-01
-              MO Center=  8.5D-02, -4.1D-03,  9.5D-02, r^2= 3.5D+00
+ Vector    7  Occ=2.000000D+00  E=-6.786508D-01
+              MO Center=  4.3D-01, -2.1D-01,  1.6D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.200449   1 C  py               27      0.195605   6 C  px        
-    12     -0.162613   2 C  px               42     -0.162059  10 C  px        
-    43     -0.154969  10 C  py               23     -0.151754   5 H  s         
-    51     -0.151902  12 H  s         
+    30      0.416613   6 C  s                45     -0.313892  10 C  s         
+     6     -0.268719   1 C  s                26      0.172841   6 C  s         
+    25     -0.163911   6 C  s                12      0.158527   2 C  px        
+    40      0.102546  10 C  s                41     -0.098504  10 C  s         
+    34      0.095254   7 H  s                36      0.094431   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.355629D-01
-              MO Center= -4.1D-01,  3.4D-01, -2.0D-01, r^2= 2.9D+00
+ Vector    8  Occ=2.000000D+00  E=-5.207250D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.245943  10 C  pz               38     -0.177484   9 H  s         
-    48      0.174113  10 C  pz                5      0.162671   1 C  pz        
-    39     -0.159115   9 H  s         
+    15      0.463838   2 C  s                30     -0.282841   6 C  s         
+     6     -0.187502   1 C  s                45     -0.185097  10 C  s         
+    27     -0.177568   6 C  px                3      0.140045   1 C  px        
+    43     -0.140114  10 C  py               11      0.138836   2 C  s         
+    10     -0.134528   2 C  s                34     -0.127299   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.873504D-01
-              MO Center= -9.2D-01, -1.2D-02, -2.5D-01, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.515332D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.311640   1 C  pz                9      0.248808   1 C  pz        
-    19     -0.209877   3 H  s                20     -0.197456   3 H  s         
-    44     -0.187098  10 C  pz        
+    28      0.217238   6 C  py                3     -0.174257   1 C  px        
+    13      0.158512   2 C  py               34     -0.147485   7 H  s         
+    32      0.140276   6 C  py               36      0.139767   8 H  s         
+    27      0.137475   6 C  px               12      0.121624   2 C  px        
+    42      0.122041  10 C  px               35     -0.118909   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.718991D-01
-              MO Center= -3.1D-01, -3.7D-01,  2.5D-01, r^2= 3.7D+00
+ Vector   10  Occ=2.000000D+00  E=-4.437014D-01
+              MO Center=  1.6D-01, -1.9D-01,  1.0D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.221542   1 C  py               27     -0.201359   6 C  px        
-     3     -0.187609   1 C  px                8      0.178592   1 C  py        
-    23     -0.172106   5 H  s                21      0.170281   4 H  s         
-    22      0.166964   4 H  s                24     -0.158913   5 H  s         
-    36     -0.154748   8 H  s                37     -0.152600   8 H  s         
+     4      0.197496   1 C  py               12     -0.187566   2 C  px        
+    27      0.187398   6 C  px               42     -0.186555  10 C  px        
+    23     -0.153709   5 H  s                51     -0.147520  12 H  s         
+     8      0.141398   1 C  py               46     -0.137153  10 C  px        
+    30      0.124740   6 C  s                16     -0.123970   2 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.612492D-01
-              MO Center=  6.9D-02,  7.2D-01, -8.5D-02, r^2= 2.9D+00
+ Vector   11  Occ=2.000000D+00  E=-4.298827D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.0D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.274418  10 C  px               12     -0.238984   2 C  px        
-    46      0.226299  10 C  px               51      0.184931  12 H  s         
-    52      0.185315  12 H  s                 3      0.177534   1 C  px        
-    27      0.164478   6 C  px               50     -0.159219  11 H  s         
-    49     -0.150940  11 H  s         
+     5      0.211694   1 C  pz               44      0.211477  10 C  pz        
+     9      0.155781   1 C  pz               48      0.156204  10 C  pz        
+    38     -0.139935   9 H  s                19     -0.138906   3 H  s         
+    14      0.134688   2 C  pz               21      0.135292   4 H  s         
+    49      0.134192  11 H  s                 4      0.128487   1 C  py        
 
- Vector   15  Occ=2.000000D+00  E=-3.302290D-01
-              MO Center=  1.9D-01, -4.1D-02,  8.3D-02, r^2= 3.1D+00
+ Vector   12  Occ=2.000000D+00  E=-3.841268D-01
+              MO Center= -7.3D-01,  2.5D-01, -3.9D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.280147   2 C  py               43     -0.234201  10 C  py        
-    17      0.193539   2 C  py               47     -0.180418  10 C  py        
-     4     -0.171439   1 C  py               28     -0.168232   6 C  py        
-    35      0.164262   7 H  s                44      0.162879  10 C  pz        
-     3     -0.152848   1 C  px        
+     5      0.239447   1 C  pz               44     -0.234957  10 C  pz        
+     9      0.191612   1 C  pz               48     -0.187733  10 C  pz        
+    38      0.166894   9 H  s                19     -0.164292   3 H  s         
+    21      0.158612   4 H  s                49     -0.155795  11 H  s         
+    39      0.151832   9 H  s                20     -0.149198   3 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.373809D-01
-              MO Center=  5.7D-01, -2.8D-01,  1.9D-01, r^2= 2.1D+00
+ Vector   13  Occ=2.000000D+00  E=-3.692227D-01
+              MO Center=  5.1D-02, -9.4D-02,  3.8D-02, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.366836   6 C  pz               29      0.339155   6 C  pz        
-    18      0.317697   2 C  pz               14      0.299341   2 C  pz        
+    42      0.245199  10 C  px                4      0.196154   1 C  py        
+    46      0.192949  10 C  px               51      0.174427  12 H  s         
+    23     -0.173321   5 H  s                24     -0.163962   5 H  s         
+    52      0.164579  12 H  s                 8      0.154686   1 C  py        
+    28     -0.153933   6 C  py                5     -0.129306   1 C  pz        
 
- Vector   17  Occ=0.000000D+00  E= 3.294623D-02
-              MO Center=  4.4D-01, -2.8D-01,  1.7D-01, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.650487D-01
+              MO Center= -8.1D-02, -2.4D-02, -3.8D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.606452   6 C  pz               18      0.585671   2 C  pz        
-    20      0.403310   3 H  s                14      0.359333   2 C  pz        
-    39      0.350773   9 H  s                29     -0.315778   6 C  pz        
-    17      0.175853   2 C  py               32     -0.166622   6 C  py        
-     6     -0.161707   1 C  s                 9      0.154290   1 C  pz        
+    12      0.229038   2 C  px               27     -0.205771   6 C  px        
+     3     -0.203764   1 C  px               42     -0.180457  10 C  px        
+     7     -0.157325   1 C  px               46     -0.154542  10 C  px        
+    16      0.144082   2 C  px               50      0.115461  11 H  s         
+    31     -0.113198   6 C  px               22      0.111216   4 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.170635D-01
-              MO Center= -3.4D-01,  2.7D-01, -1.1D-01, r^2= 6.0D+00
+ Vector   15  Occ=2.000000D+00  E=-3.342116D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.245202   1 C  s                45      1.178992  10 C  s         
-    22     -0.728334   4 H  s                50     -0.658558  11 H  s         
-    39     -0.635543   9 H  s                52     -0.620807  12 H  s         
-    24     -0.609962   5 H  s                30      0.593493   6 C  s         
-    20     -0.580109   3 H  s                37     -0.562809   8 H  s         
+    13      0.227612   2 C  py               43     -0.219316  10 C  py        
+     3     -0.203749   1 C  px               47     -0.171374  10 C  py        
+    12      0.157277   2 C  px                7     -0.156200   1 C  px        
+    17      0.156899   2 C  py               35      0.153386   7 H  s         
+    37     -0.153628   8 H  s                 4     -0.151315   1 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.585548D-01
-              MO Center=  2.3D-02,  5.1D-01, -1.9D-02, r^2= 5.6D+00
+ Vector   16  Occ=2.000000D+00  E=-2.416472D-01
+              MO Center=  5.9D-01, -3.7D-01,  2.9D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.935906  12 H  s                46     -0.812495  10 C  px        
-    24      0.701061   5 H  s                50     -0.703900  11 H  s         
-    37      0.691964   8 H  s                22     -0.649589   4 H  s         
-    39     -0.587858   9 H  s                30     -0.504098   6 C  s         
-     7     -0.485672   1 C  px                8      0.470937   1 C  py        
+    33      0.325886   6 C  pz               29      0.300529   6 C  pz        
+    18      0.267083   2 C  pz               14      0.262854   2 C  pz        
+    32      0.185047   6 C  py               28      0.171353   6 C  py        
+    13      0.155735   2 C  py               17      0.154715   2 C  py        
+    20      0.126487   3 H  s                39      0.127051   9 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.690183D-01
-              MO Center=  3.5D-01, -6.1D-01,  3.1D-01, r^2= 5.1D+00
+ Vector   17  Occ=0.000000D+00  E= 3.556342D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.152907   7 H  s                32      0.769409   6 C  py        
-    24      0.735507   5 H  s                37     -0.714448   8 H  s         
-     8      0.646359   1 C  py               50      0.489021  11 H  s         
-    22     -0.388364   4 H  s                52     -0.361095  12 H  s         
-    48     -0.358513  10 C  pz               46      0.344214  10 C  px        
+    33     -0.549285   6 C  pz               18      0.522545   2 C  pz        
+    14      0.319238   2 C  pz               32     -0.314176   6 C  py        
+    17      0.311454   2 C  py               29     -0.293905   6 C  pz        
+    39      0.276595   9 H  s                20      0.273732   3 H  s         
+    22     -0.249495   4 H  s                50     -0.242742  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.793017D-01
-              MO Center=  1.3D-02, -1.5D-01, -1.9D-01, r^2= 5.7D+00
+ Vector   18  Occ=0.000000D+00  E= 1.199347D-01
+              MO Center= -1.9D-01,  2.8D-02, -1.1D-01, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.051277   6 C  s                37     -0.869943   8 H  s         
-    20      0.786000   3 H  s                39      0.749248   9 H  s         
-    24      0.676088   5 H  s                 6     -0.634509   1 C  s         
-    50     -0.603978  11 H  s                 8      0.573716   1 C  py        
-    22     -0.537873   4 H  s                35     -0.524517   7 H  s         
+     6      1.244406   1 C  s                45      1.231552  10 C  s         
+    52     -0.695193  12 H  s                24     -0.681263   5 H  s         
+    30      0.659906   6 C  s                22     -0.635388   4 H  s         
+    20     -0.626166   3 H  s                50     -0.628101  11 H  s         
+    39     -0.616842   9 H  s                37     -0.537047   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.834615D-01
-              MO Center= -7.9D-01,  3.0D-01, -3.3D-01, r^2= 5.6D+00
+ Vector   19  Occ=0.000000D+00  E= 1.580399D-01
+              MO Center= -1.7D-01,  1.6D-01, -1.6D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.747743   1 C  s                45     -1.572054  10 C  s         
-    39      1.021228   9 H  s                22     -0.897820   4 H  s         
-    20     -0.778997   3 H  s                24     -0.679582   5 H  s         
-    52      0.660524  12 H  s                50      0.533598  11 H  s         
-    48      0.379426  10 C  pz                7     -0.282292   1 C  px        
+    52      0.825945  12 H  s                46     -0.807788  10 C  px        
+    24      0.745074   5 H  s                50     -0.685395  11 H  s         
+    39     -0.663899   9 H  s                22     -0.654274   4 H  s         
+    20     -0.606038   3 H  s                37      0.536219   8 H  s         
+     8      0.508213   1 C  py                7     -0.445535   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.031843D-01
-              MO Center=  9.2D-02, -9.6D-02,  1.3D-01, r^2= 6.0D+00
+ Vector   20  Occ=0.000000D+00  E= 1.662238D-01
+              MO Center=  5.3D-01, -5.1D-01,  3.7D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.373682   6 C  s                35     -0.899757   7 H  s         
-    45     -0.859842  10 C  s                20     -0.743937   3 H  s         
-     9     -0.739118   1 C  pz               37     -0.691470   8 H  s         
-    52      0.667296  12 H  s                22      0.656861   4 H  s         
-    50      0.643815  11 H  s                48     -0.548295  10 C  pz        
+    35      1.011519   7 H  s                37     -0.899068   8 H  s         
+    32      0.661331   6 C  py               24      0.575132   5 H  s         
+     6      0.550855   1 C  s                45     -0.550475  10 C  s         
+     8      0.529433   1 C  py               52     -0.429523  12 H  s         
+    22     -0.416294   4 H  s                20     -0.413612   3 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.083070D-01
-              MO Center= -8.3D-01,  4.0D-01, -3.8D-01, r^2= 4.7D+00
+ Vector   21  Occ=0.000000D+00  E= 1.833476D-01
+              MO Center= -5.9D-01,  1.2D-01, -2.8D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.079310   3 H  s                39     -0.954242   9 H  s         
-    50      0.949797  11 H  s                 9      0.934773   1 C  pz        
-    48     -0.814196  10 C  pz               22     -0.657433   4 H  s         
-    24     -0.542097   5 H  s                45     -0.519300  10 C  s         
-    52      0.497751  12 H  s                47     -0.408779  10 C  py        
+     6      1.668917   1 C  s                45     -1.602082  10 C  s         
+    24     -0.862829   5 H  s                39      0.775925   9 H  s         
+    52      0.777249  12 H  s                20     -0.770116   3 H  s         
+    22     -0.735163   4 H  s                50      0.728091  11 H  s         
+     7     -0.304893   1 C  px               47     -0.299083  10 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.328112D-01
-              MO Center=  3.0D-02,  4.7D-02,  2.4D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.934425D-01
+              MO Center=  8.3D-01, -5.0D-01,  2.6D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.944656   5 H  s                52     -0.923557  12 H  s         
-    35     -0.857897   7 H  s                46      0.849231  10 C  px        
-     8      0.795824   1 C  py               22     -0.798512   4 H  s         
-    50      0.779005  11 H  s                37      0.638832   8 H  s         
-    15     -0.628386   2 C  s                45      0.577993  10 C  s         
+    30      1.663420   6 C  s                35     -1.001349   7 H  s         
+    37     -0.977637   8 H  s                45     -0.819145  10 C  s         
+     6     -0.661074   1 C  s                52      0.662297  12 H  s         
+    24      0.640299   5 H  s                39      0.549465   9 H  s         
+    20      0.419662   3 H  s                 8      0.374926   1 C  py        
 
- Vector   26  Occ=0.000000D+00  E= 2.571855D-01
-              MO Center= -3.5D-01,  8.4D-02, -5.1D-02, r^2= 3.7D+00
+ Vector   23  Occ=0.000000D+00  E= 1.981330D-01
+              MO Center= -5.7D-01,  9.8D-02, -1.2D-01, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.812509   2 C  s                 6     -1.127986   1 C  s         
-     7     -1.053960   1 C  px               45     -1.024296  10 C  s         
-    47      1.004580  10 C  py               30     -0.739119   6 C  s         
-    16     -0.637752   2 C  px               52     -0.460804  12 H  s         
-     8     -0.454130   1 C  py               46      0.451833  10 C  px        
+    22     -0.905636   4 H  s                20      0.890207   3 H  s         
+     9      0.851135   1 C  pz               50     -0.852187  11 H  s         
+    30     -0.796644   6 C  s                39      0.744898   9 H  s         
+    48      0.724355  10 C  pz               35      0.497632   7 H  s         
+    47      0.435673  10 C  py               37      0.416956   8 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.437268D-01
-              MO Center=  2.8D-01,  2.9D-02,  4.1D-02, r^2= 4.8D+00
+ Vector   24  Occ=0.000000D+00  E= 2.041240D-01
+              MO Center= -8.7D-01,  4.2D-01, -5.1D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.857373   2 C  py               32     -1.300059   6 C  py        
-    47      1.268485  10 C  py               16      1.236297   2 C  px        
-     7      1.228091   1 C  px               37      1.181784   8 H  s         
-    45     -1.178680  10 C  s                35     -1.040536   7 H  s         
-     6      1.030998   1 C  s                31     -0.592505   6 C  px        
+    50      1.034193  11 H  s                39     -1.020973   9 H  s         
+    20      0.963596   3 H  s                22     -0.945117   4 H  s         
+    48     -0.812421  10 C  pz                9      0.768146   1 C  pz        
+    47     -0.521074  10 C  py                8      0.448727   1 C  py        
+    44     -0.209398  10 C  pz                5      0.200415   1 C  pz        
 
- Vector   28  Occ=0.000000D+00  E= 4.182206D-01
-              MO Center=  9.9D-01, -5.1D-01,  2.9D-01, r^2= 3.3D+00
+ Vector   25  Occ=0.000000D+00  E= 2.353588D-01
+              MO Center=  2.6D-01, -1.2D-01,  1.1D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.939024   6 C  s                16      2.730365   2 C  px        
-    31      2.442263   6 C  px               15      2.290035   2 C  s         
-    17     -1.361650   2 C  py               32     -1.329538   6 C  py        
-     8      0.907016   1 C  py               46     -0.766661  10 C  px        
-    52      0.580762  12 H  s                 6      0.557668   1 C  s         
+    52     -1.076357  12 H  s                24      1.029066   5 H  s         
+    46      0.880441  10 C  px               37      0.764904   8 H  s         
+    35     -0.716616   7 H  s                 8      0.600268   1 C  py        
+    22     -0.537612   4 H  s                 7     -0.519928   1 C  px        
+    50      0.508420  11 H  s                32     -0.482581   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.524983D-01
-              MO Center= -4.5D-01,  1.6D-01, -3.5D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.490420D-01
+              MO Center= -2.4D-01,  7.7D-03, -1.1D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.579575   1 C  py               46     -0.486581  10 C  px        
-     4     -0.465948   1 C  py               47     -0.413651  10 C  py        
-    42      0.399073  10 C  px               27     -0.379349   6 C  px        
-    23      0.370344   5 H  s                51      0.334460  12 H  s         
-     7     -0.291913   1 C  px               31      0.291980   6 C  px        
+    15      2.844891   2 C  s                 6     -1.118769   1 C  s         
+    45     -1.059906  10 C  s                47      0.926967  10 C  py        
+     7     -0.918718   1 C  px               30     -0.689411   6 C  s         
+    16     -0.599692   2 C  px                8     -0.593736   1 C  py        
+    48     -0.515259  10 C  pz               18     -0.311268   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.448240D-01
+              MO Center=  2.6D-01, -2.0D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.804658   2 C  py                7      1.300906   1 C  px        
+    16      1.266674   2 C  px               32     -1.146898   6 C  py        
+     6      1.121324   1 C  s                37      1.114799   8 H  s         
+    45     -1.115449  10 C  s                47      1.112678  10 C  py        
+    35     -1.093816   7 H  s                18     -0.798909   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.360528D-01
+              MO Center=  1.0D+00, -5.9D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.857464   6 C  s                16     -2.559007   2 C  px        
+    31     -2.386354   6 C  px               15     -2.329968   2 C  s         
+    18     -1.231023   2 C  pz               17      1.202328   2 C  py        
+    32      1.156391   6 C  py               33     -1.137132   6 C  pz        
+     8     -0.843844   1 C  py               46      0.812550  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.489071D-01
+              MO Center= -3.7D-01,  8.5D-02, -1.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.623359  10 C  px                8      0.575445   1 C  py        
+    42      0.469848  10 C  px                4     -0.449869   1 C  py        
+     9     -0.365622   1 C  pz               23      0.366455   5 H  s         
+    51      0.358060  12 H  s                27     -0.299897   6 C  px        
+     5      0.270395   1 C  pz               47     -0.265511  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.920215D-01
+              MO Center= -1.0D-01, -2.3D-01,  5.3D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.941495   1 C  px               32     -0.608370   6 C  py        
+     3     -0.602258   1 C  px               47      0.583999  10 C  py        
+    31     -0.418066   6 C  px               46     -0.416076  10 C  px        
+    48     -0.413947  10 C  pz               43     -0.386897  10 C  py        
+    16      0.370572   2 C  px               17      0.337490   2 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.017736D-01
+              MO Center=  3.4D-01, -2.5D-01,  1.4D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.567080   6 C  pz                9      0.534160   1 C  pz        
+    33      0.486383   6 C  pz               47      0.462752  10 C  py        
+    14     -0.455159   2 C  pz               48      0.401805  10 C  pz        
+    13     -0.289539   2 C  py                5     -0.267649   1 C  pz        
+    32      0.263981   6 C  py               28     -0.257636   6 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.103235D-01
+              MO Center= -6.4D-03,  1.4D-01, -8.9D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.844769   2 C  px               47     -0.839450  10 C  py        
+    15     -0.715804   2 C  s                 7      0.678147   1 C  px        
+     8      0.597457   1 C  py               48      0.588535  10 C  pz        
+    43      0.548725  10 C  py                3     -0.507592   1 C  px        
+    30     -0.501251   6 C  s                18      0.468493   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.679322D-01
+              MO Center= -3.7D-01,  8.1D-02, -1.4D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.882604   1 C  pz               48     -0.882014  10 C  pz        
+     8      0.536517   1 C  py               44      0.521542  10 C  pz        
+     5     -0.515080   1 C  pz               47     -0.510171  10 C  py        
+    19      0.330518   3 H  s                38     -0.329468   9 H  s         
+     4     -0.318406   1 C  py               21     -0.316248   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.127612D-01
+              MO Center=  7.2D-01, -4.1D-01,  3.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.830360   6 C  pz               29     -0.722774   6 C  pz        
+    32      0.495921   6 C  py               18     -0.449145   2 C  pz        
+    28     -0.433785   6 C  py               14      0.402999   2 C  pz        
+    17     -0.328801   2 C  py               13      0.254562   2 C  py        
+    38     -0.250107   9 H  s                19     -0.244075   3 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.417567D-01
+              MO Center=  2.5D-02, -1.3D-01,  4.2D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.039561   2 C  py               47      0.805494  10 C  py        
+     7      0.677703   1 C  px               16      0.641519   2 C  px        
+    13     -0.636834   2 C  py                8      0.491143   1 C  py        
+    48     -0.473329  10 C  pz               18     -0.457022   2 C  pz        
+    23      0.391501   5 H  s                51     -0.373968  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.493575D-01
+              MO Center=  1.2D+00, -6.7D-01,  6.1D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.675604   8 H  s                31      0.660822   6 C  px        
+    34     -0.582477   7 H  s                30      0.511425   6 C  s         
+     7      0.498246   1 C  px               12     -0.478228   2 C  px        
+    27     -0.471607   6 C  px               46      0.335427  10 C  px        
+    33      0.312513   6 C  pz               32     -0.267007   6 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 9.002013D-01
+              MO Center= -9.9D-02, -2.0D-03, -3.1D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.725722   2 C  px               30     -1.431331   6 C  s         
+    18      1.150473   2 C  pz               46     -1.086811  10 C  px        
+     9     -0.832566   1 C  pz                6      0.799402   1 C  s         
+    45      0.777839  10 C  s                 8      0.720398   1 C  py        
+    17     -0.656552   2 C  py               24      0.592401   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.305865D-01
+              MO Center= -1.3D-01, -2.2D-02, -8.6D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.162284  10 C  pz                9      1.082888   1 C  pz        
+    18     -1.041475   2 C  pz                8      0.909763   1 C  py        
+    17     -0.873920   2 C  py               47      0.742037  10 C  py        
+    16      0.652228   2 C  px               50     -0.619832  11 H  s         
+    22     -0.613585   4 H  s                46     -0.536980  10 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 9.724383D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.960938   2 C  px               30     -0.771914   6 C  s         
+    18      0.509394   2 C  pz               38      0.496619   9 H  s         
+    46     -0.497080  10 C  px               19      0.492444   3 H  s         
+    21      0.486970   4 H  s                49      0.487904  11 H  s         
+    17     -0.465911   2 C  py                8      0.460324   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.938585D-01
+              MO Center=  1.1D-01, -1.3D-01,  3.2D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.322745  10 C  px               17     -1.051947   2 C  py        
+     8      0.926413   1 C  py               52     -0.776435  12 H  s         
+    24      0.772033   5 H  s                16     -0.757950   2 C  px        
+     9     -0.721807   1 C  pz                6     -0.708810   1 C  s         
+    35      0.701808   7 H  s                37     -0.699544   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043468D+00
+              MO Center= -7.2D-01,  2.3D-01, -3.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.697077   3 H  s                18      0.683797   2 C  pz        
+    39      0.640182   9 H  s                50     -0.635848  11 H  s         
+    22     -0.602297   4 H  s                19     -0.581615   3 H  s         
+    38     -0.567549   9 H  s                21      0.551931   4 H  s         
+    49      0.549891  11 H  s                14     -0.384434   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053035D+00
+              MO Center=  9.2D-01, -5.4D-01,  4.9D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.456502   6 C  py               35      1.313205   7 H  s         
+    37     -1.290968   8 H  s                31      0.950549   6 C  px        
+    46     -0.764049  10 C  px               28     -0.725236   6 C  py        
+    33     -0.619052   6 C  pz                8     -0.563058   1 C  py        
+    24     -0.508420   5 H  s                22      0.502305   4 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077452D+00
+              MO Center= -9.7D-01,  3.6D-01, -5.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -0.997892   9 H  s                20      0.991946   3 H  s         
+    50      0.930141  11 H  s                22     -0.917186   4 H  s         
+    38      0.618462   9 H  s                19     -0.603982   3 H  s         
+     9      0.588628   1 C  pz               48     -0.570710  10 C  pz        
+    49     -0.558363  11 H  s                21      0.549710   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.086605D+00
+              MO Center= -1.1D-01, -1.2D-01,  4.7D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.796965   5 H  s                51     -0.742220  12 H  s         
+    24     -0.613176   5 H  s                32     -0.581106   6 C  py        
+    52      0.547246  12 H  s                17     -0.503879   2 C  py        
+    46      0.442163  10 C  px               31     -0.432661   6 C  px        
+    16     -0.400203   2 C  px                7     -0.387523   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110321D+00
+              MO Center=  3.4D-01, -1.8D-01,  1.3D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.942274  12 H  s                24      0.935494   5 H  s         
+    51     -0.781858  12 H  s                23     -0.738583   5 H  s         
+    31      0.667801   6 C  px               37     -0.648133   8 H  s         
+    35     -0.606134   7 H  s                27     -0.413194   6 C  px        
+    30      0.393329   6 C  s                 6     -0.344104   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.145336D+00
+              MO Center= -6.7D-01,  3.0D-01, -3.7D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.849614  12 H  s                 8      0.802823   1 C  py        
+    24      0.777454   5 H  s                47      0.756824  10 C  py        
+    46      0.634599  10 C  px               45      0.571272  10 C  s         
+     6     -0.543898   1 C  s                21     -0.493237   4 H  s         
+    49      0.491319  11 H  s                19     -0.488130   3 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167274D+00
+              MO Center=  2.5D-01, -2.1D-01,  1.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.738514   2 C  px               30     -1.656671   6 C  s         
+    31      1.394756   6 C  px               17     -1.336695   2 C  py        
+    18      1.336612   2 C  pz               35     -0.725616   7 H  s         
+    37     -0.723987   8 H  s                15      0.717133   2 C  s         
+     6      0.681677   1 C  s                45      0.684144  10 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.423555D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.288386   6 C  s                26     -1.248559   6 C  s         
+    11     -0.931082   2 C  s                15      0.904420   2 C  s         
+    16     -0.797107   2 C  px               37     -0.613723   8 H  s         
+    35     -0.600526   7 H  s                 2     -0.540550   1 C  s         
+    41     -0.543000  10 C  s                45      0.522857  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.513499D+00
+              MO Center=  6.4D-01, -4.1D-01,  3.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.093675   2 C  py               16      2.184404   2 C  px        
+    32     -2.193597   6 C  py               31     -1.450077   6 C  px        
+    45     -1.411190  10 C  s                 6      1.349390   1 C  s         
+    18     -1.355320   2 C  pz               33      0.977400   6 C  pz        
+     7      0.863935   1 C  px               35     -0.756338   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742354D+00
+              MO Center=  4.5D-01, -2.7D-01,  1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.730659   6 C  s                 6     -1.941207   1 C  s         
+    45     -1.866683  10 C  s                15     -1.794205   2 C  s         
+    16     -1.704106   2 C  px               26     -1.312107   6 C  s         
+    41      0.954186  10 C  s                 2      0.931391   1 C  s         
+    31     -0.928769   6 C  px               18     -0.752829   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.912060D+00
+              MO Center=  4.2D-02, -8.7D-02,  1.8D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.938372   2 C  s                45     -2.725261  10 C  s         
+     6     -2.644866   1 C  s                30     -2.181428   6 C  s         
+    11     -1.623100   2 C  s                41      0.969105  10 C  s         
+     2      0.943636   1 C  s                 7     -0.605108   1 C  px        
+    31      0.574643   6 C  px               52      0.500061  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034562D+00
+              MO Center= -5.2D-01,  1.5D-01, -2.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.089368   1 C  s                45     -4.007913  10 C  s         
+    17      2.222970   2 C  py               16      1.602411   2 C  px        
+     2     -1.504920   1 C  s                41      1.477600  10 C  s         
+    18     -0.973266   2 C  pz               32     -0.870743   6 C  py        
+     7      0.759089   1 C  px               47      0.717403  10 C  py        
 
 
  center of mass
  --------------
- x =   0.01840994 y =   0.00381253 z =   0.10942049
+ x =   0.16510238 y =  -0.23908871 z =   0.08349319
 
  moments of inertia (a.u.)
  ------------------
-         200.498476513001         -13.732397556419          -9.075483668899
-         -13.732397556419         225.007213507165          49.233762574070
-          -9.075483668899          49.233762574070         369.583164802371
+         216.018079338793         -22.646404819098         -23.736217176583
+         -22.646404819098         251.127835634476          78.979907350794
+         -23.736217176583          78.979907350794         341.511451647357
 
      Multipole analysis of the density
      ---------------------------------
@@ -121944,19 +208978,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.174532      0.186649      0.186649     -0.547830
-     1   0 1 0      0.038151     -0.275439     -0.275439      0.589029
-     1   0 0 1     -0.167913     -1.369890     -1.369890      2.571866
+     1   1 0 0     -0.160101     -2.138825     -2.138825      4.117550
+     1   0 1 0      0.068477      3.581512      3.581512     -7.094546
+     1   0 0 1     -0.096979     -1.048321     -1.048321      1.999664
 
-     2   2 0 0    -19.038883    -73.302519    -73.302519    127.566156
-     2   1 1 0      0.245619     -4.726733     -4.726733      9.699084
-     2   1 0 1     -0.194209     -2.563955     -2.563955      4.933701
-     2   0 2 0    -19.180044    -66.064926    -66.064926    112.949808
-     2   0 1 1     -0.237599     15.228492     15.228492    -30.694584
-     2   0 0 2    -20.905016    -21.240686    -21.240686     21.576355
+     2   2 0 0    -19.107685    -70.956536    -70.956536    122.805386
+     2   1 1 0      0.284817     -6.958439     -6.958439     14.201696
+     2   1 0 1      0.184312     -7.189350     -7.189350     14.563013
+     2   0 2 0    -19.403468    -61.062503    -61.062503    102.721537
+     2   0 1 1     -0.799280     24.756710     24.756710    -50.312701
+     2   0 0 2    -20.396597    -32.032980    -32.032980     43.669364
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -121977,28 +209072,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.414944  -1.332320   0.312380   -0.001664   0.001663  -0.002909
-   2 C       0.160587  -0.061809   0.366565   -0.000702   0.002451   0.000941
-   3 H      -3.030753  -1.656223  -1.658130   -0.003861  -0.001205  -0.002885
-   4 H      -3.875076  -0.140526   1.181978   -0.002252   0.001570  -0.002559
-   5 H      -2.333874  -3.156911   1.264993    0.002787   0.002631  -0.001622
-   6 C       2.372142  -1.231876   0.636830    0.000541   0.002047  -0.005277
-   7 H       2.513309  -3.207087   1.144873   -0.002105   0.002296  -0.000161
-   8 H       4.101677  -0.175106   0.259731   -0.000121   0.005146  -0.005422
-   9 H      -0.015368   1.992068  -2.703758    0.006722  -0.023227   0.010183
-  10 C       0.148335   2.562189  -0.720717    0.000020   0.001985   0.003878
-  11 H      -1.427521   3.726153  -0.043577    0.000225   0.002133   0.005987
-  12 H       1.923055   3.589555  -0.444588    0.000410   0.002509  -0.000154
+   1 C      -2.244753  -1.567229   0.357958    0.000001   0.000218   0.000161
+   2 C       0.324391  -0.313428   0.188308   -0.000388   0.000056   0.000498
+   3 H      -2.943000  -2.000568  -1.547564    0.000604   0.000499   0.000098
+   4 H      -3.625106  -0.293147   1.240019   -0.000290   0.000080  -0.000379
+   5 H      -2.167282  -3.321536   1.447428   -0.000063   0.000130  -0.000185
+   6 C       2.412730  -1.314661   1.186927   -0.000244  -0.000005   0.000378
+   7 H       2.399533  -3.100131   2.198968    0.000967  -0.000528  -0.000165
+   8 H       4.231445  -0.384299   0.996447   -0.000298   0.000082  -0.000548
+   9 H      -0.211230   1.805155  -3.250299    0.000207  -0.000363   0.000186
+  10 C       0.365394   2.144785  -1.285434   -0.000210  -0.000243   0.000238
+  11 H      -0.965552   3.516822  -0.479294    0.000201   0.000287  -0.000414
+  12 H       2.252172   2.986355  -1.292596   -0.000489  -0.000214   0.000133
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     8
- neb: final energy  -156.36140447151956     
+ neb: final energy  -156.37313467397414     
  neb: running bead                     9
 
                                  NWChem DFT Module
@@ -122008,6 +209103,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -122024,9 +209129,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -122055,7 +209160,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -122067,316 +209172,571 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    862.2
-   Time prior to 1st pass:    862.2
+   Time after variat. SCF:    137.3
+   Time prior to 1st pass:    137.3
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214458
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.914D+05 #integrals = 8.794D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1143687
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3710295146 -2.76D+02  7.48D-05  1.41D-05   862.8
- d= 0,ls=0.0,diis     2   -156.3710329660 -3.45D-06  1.54D-05  2.14D-07   863.2
- d= 0,ls=0.0,diis     3   -156.3710329905 -2.44D-08  7.28D-06  1.92D-07   863.4
- d= 0,ls=0.0,diis     4   -156.3710330150 -2.46D-08  1.70D-06  7.37D-09   863.7
- d= 0,ls=0.0,diis     5   -156.3710330158 -7.84D-10  5.56D-07  1.88D-09   864.0
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3710330161 -2.49D-10  8.08D-08  1.21D-11   864.3
- d= 0,ls=0.0,diis     7   -156.3710330161 -1.76D-12  5.11D-08  2.17D-12   864.6
+ d= 0,ls=0.0,diis     1   -156.3732142709 -2.76D+02  7.41D-07  8.33D-10   137.3
+ d= 0,ls=0.0,diis     2   -156.3732142708  7.71D-11  4.66D-07  1.45D-09   137.4
 
 
-         Total DFT energy =     -156.371033016066
-      One electron energy =     -445.021446392800
-           Coulomb energy =      193.779127744915
-    Exchange-Corr. energy =      -24.592096966737
- Nuclear repulsion energy =      119.463382598556
+         Total DFT energy =     -156.373214270779
+      One electron energy =     -444.559483892889
+           Coulomb energy =      193.545122775932
+    Exchange-Corr. energy =      -24.589077721649
+ Nuclear repulsion energy =      119.230224567827
 
- Numeric. integr. density =       31.999982476370
+ Numeric. integr. density =       31.999995472768
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.010095D+01
-              MO Center=  1.3D+00, -6.5D-01,  3.4D-01, r^2= 3.2D-02
+ Vector    1  Occ=2.000000D+00  E=-1.013008D+01
+              MO Center=  1.7D-01, -1.7D-01,  9.2D-02, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985105   6 C  s         
+    10      0.985519   2 C  s                11      0.109941   2 C  s         
+    15     -0.094813   2 C  s                30      0.033063   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.044179D-01
-              MO Center=  4.8D-02,  1.8D-02,  2.2D-02, r^2= 1.8D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011307D+01
+              MO Center= -6.8D-01, -1.2D-01, -1.3D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.333525   2 C  s                45      0.244485  10 C  s         
-     6      0.233577   1 C  s                30      0.196416   6 C  s         
-    11      0.171040   2 C  s                10     -0.162042   2 C  s         
+     1      0.786756   1 C  s                40     -0.595317  10 C  s         
+     2      0.091122   1 C  s                 6     -0.080083   1 C  s         
+    41     -0.069702  10 C  s                45      0.063199  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.902660D-01
-              MO Center= -6.7D-01,  5.8D-02, -6.8D-02, r^2= 2.8D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011254D+01
+              MO Center= -3.1D-01,  4.2D-01, -3.7D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.508789   1 C  s                45     -0.404405  10 C  s         
-     1     -0.166843   1 C  s                 2      0.157934   1 C  s         
+    40      0.786033  10 C  s                 1      0.594370   1 C  s         
+    41      0.088322  10 C  s                45     -0.070393  10 C  s         
+     2      0.066037   1 C  s                 6     -0.050748   1 C  s         
+    10      0.027784   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.784857D-01
-              MO Center=  4.3D-01,  3.9D-02,  3.8D-02, r^2= 2.8D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010170D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.3D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.413964   6 C  s                45     -0.362993  10 C  s         
-     6     -0.208528   1 C  s                26      0.171181   6 C  s         
-    25     -0.162670   6 C  s                12      0.156816   2 C  px        
+    25      0.985091   6 C  s                26      0.106429   6 C  s         
+    30     -0.080912   6 C  s                15      0.025157   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.189785D-01
-              MO Center=  3.9D-01, -1.8D-01,  1.1D-01, r^2= 3.5D+00
+ Vector    5  Occ=2.000000D+00  E=-8.028024D-01
+              MO Center=  1.2D-01, -1.4D-01,  5.5D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468671   2 C  s                30     -0.284054   6 C  s         
-    45     -0.190899  10 C  s                 6     -0.185602   1 C  s         
-    27     -0.184355   6 C  px               43     -0.154089  10 C  py        
+    15      0.333075   2 C  s                 6      0.239830   1 C  s         
+    45      0.239264  10 C  s                30      0.198964   6 C  s         
+    11      0.171754   2 C  s                10     -0.162035   2 C  s         
+    26      0.113616   6 C  s                25     -0.102919   6 C  s         
+     1     -0.099601   1 C  s                40     -0.099720  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.520386D-01
-              MO Center=  4.0D-01, -2.0D-01,  1.3D-01, r^2= 3.2D+00
+ Vector    6  Occ=2.000000D+00  E=-6.902026D-01
+              MO Center= -4.6D-01,  9.9D-02, -2.1D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.250661   6 C  py                3     -0.173329   1 C  px        
-    34     -0.161469   7 H  s                32      0.160076   6 C  py        
-    13      0.150774   2 C  py        
+     6      0.469111   1 C  s                45     -0.454497  10 C  s         
+     1     -0.153772   1 C  s                40      0.148927  10 C  s         
+     2      0.145391   1 C  s                41     -0.140694  10 C  s         
+    13     -0.107998   2 C  py               23      0.094351   5 H  s         
+    51     -0.092306  12 H  s                19      0.086336   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.434155D-01
-              MO Center=  7.5D-02, -6.6D-02,  7.8D-02, r^2= 3.4D+00
+ Vector    7  Occ=2.000000D+00  E=-6.785431D-01
+              MO Center=  4.1D-01, -2.4D-01,  1.8D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.216815   1 C  py               27      0.206162   6 C  px        
-    12     -0.174856   2 C  px               42     -0.168368  10 C  px        
-     8      0.156284   1 C  py               23     -0.155394   5 H  s         
+    30      0.416790   6 C  s                45     -0.304030  10 C  s         
+     6     -0.280055   1 C  s                26      0.172825   6 C  s         
+    25     -0.163914   6 C  s                12      0.159906   2 C  px        
+    40      0.099379  10 C  s                34      0.095127   7 H  s         
+    41     -0.095541  10 C  s                36      0.094692   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.317169D-01
-              MO Center= -6.1D-01,  4.2D-01, -2.4D-01, r^2= 2.7D+00
+ Vector    8  Occ=2.000000D+00  E=-5.207196D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.244236  10 C  pz                5      0.216108   1 C  pz        
-    48      0.178815  10 C  pz               38     -0.159180   9 H  s         
-     9      0.158364   1 C  pz        
+    15      0.463913   2 C  s                30     -0.283065   6 C  s         
+     6     -0.186767   1 C  s                45     -0.185423  10 C  s         
+    27     -0.176908   6 C  px               43     -0.140322  10 C  py        
+     3      0.139615   1 C  px               11      0.138873   2 C  s         
+    10     -0.134556   2 C  s                34     -0.126931   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.847319D-01
-              MO Center= -8.9D-01,  3.0D-01, -2.9D-01, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.516525D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.285312   1 C  pz               44     -0.239118  10 C  pz        
-     9      0.228281   1 C  pz               48     -0.190832  10 C  pz        
-    19     -0.184552   3 H  s                20     -0.170331   3 H  s         
-    38      0.165140   9 H  s         
+    28      0.214756   6 C  py                3     -0.173879   1 C  px        
+    13      0.160359   2 C  py               34     -0.145674   7 H  s         
+    27      0.142679   6 C  px               36      0.141748   8 H  s         
+    32      0.138737   6 C  py               42      0.118148  10 C  px        
+    12      0.117552   2 C  px               35     -0.117646   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.702654D-01
-              MO Center= -2.9D-01, -3.4D-01,  1.7D-01, r^2= 3.8D+00
+ Vector   10  Occ=2.000000D+00  E=-4.435222D-01
+              MO Center=  1.7D-01, -1.8D-01,  9.5D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.230610   1 C  py               23     -0.191500   5 H  s         
-     8      0.185402   1 C  py               24     -0.180201   5 H  s         
-    42      0.175505  10 C  px               27     -0.171333   6 C  px        
-     3     -0.157467   1 C  px        
+     4      0.196549   1 C  py               12     -0.190730   2 C  px        
+    42     -0.190445  10 C  px               27      0.183936   6 C  px        
+    23     -0.152297   5 H  s                51     -0.148997  12 H  s         
+     8      0.140686   1 C  py               46     -0.139986  10 C  px        
+    16     -0.126123   2 C  px               30      0.124709   6 C  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.638754D-01
-              MO Center=  7.9D-02,  5.7D-01, -1.0D-01, r^2= 3.0D+00
+ Vector   11  Occ=2.000000D+00  E=-4.297680D-01
+              MO Center= -5.7D-01,  1.9D-01, -2.9D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.258707  10 C  px               12      0.241533   2 C  px        
-    46     -0.215819  10 C  px                3     -0.183861   1 C  px        
-    27     -0.183221   6 C  px               51     -0.162296  12 H  s         
-    52     -0.157644  12 H  s                16      0.151558   2 C  px        
+     5      0.212499   1 C  pz               44      0.212218  10 C  pz        
+     9      0.156536   1 C  pz               48      0.156690  10 C  pz        
+    38     -0.138592   9 H  s                19     -0.137887   3 H  s         
+    21      0.136382   4 H  s                14      0.134973   2 C  pz        
+    49      0.135585  11 H  s                 4      0.127526   1 C  py        
 
- Vector   15  Occ=2.000000D+00  E=-3.334604D-01
-              MO Center=  2.1D-01, -9.3D-02,  7.6D-02, r^2= 3.1D+00
+ Vector   12  Occ=2.000000D+00  E=-3.842059D-01
+              MO Center= -7.3D-01,  2.6D-01, -3.8D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.259799   2 C  py               43     -0.241496  10 C  py        
-    47     -0.187106  10 C  py                3     -0.181934   1 C  px        
-    17      0.178307   2 C  py                4     -0.167174   1 C  py        
-    28     -0.163455   6 C  py               35      0.158575   7 H  s         
+     5      0.238141   1 C  pz               44     -0.236106  10 C  pz        
+     9      0.190603   1 C  pz               48     -0.188810  10 C  pz        
+    38      0.164497   9 H  s                19     -0.162581   3 H  s         
+    21      0.160456   4 H  s                49     -0.158575  11 H  s         
+    39      0.149621   9 H  s                20     -0.147672   3 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.408541D-01
-              MO Center=  5.5D-01, -2.7D-01,  1.7D-01, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.691807D-01
+              MO Center=  5.3D-02, -1.0D-01,  3.0D-02, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.365051   6 C  pz               29      0.336977   6 C  pz        
-    18      0.303706   2 C  pz               14      0.294959   2 C  pz        
+    42      0.244768  10 C  px                4      0.195591   1 C  py        
+    46      0.192662  10 C  px               23     -0.173781   5 H  s         
+    51      0.174503  12 H  s                24     -0.164380   5 H  s         
+    52      0.164830  12 H  s                 8      0.154265   1 C  py        
+    28     -0.154329   6 C  py                5     -0.131216   1 C  pz        
 
- Vector   17  Occ=0.000000D+00  E= 3.524173D-02
-              MO Center=  4.6D-01, -2.5D-01,  1.5D-01, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.648680D-01
+              MO Center= -8.3D-02, -3.4D-02, -4.3D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.611988   6 C  pz               18      0.581500   2 C  pz        
-    14      0.357097   2 C  pz               20      0.334603   3 H  s         
-    29     -0.324833   6 C  pz               39      0.311358   9 H  s         
-    22     -0.202685   4 H  s                17      0.195443   2 C  py        
-    32     -0.183986   6 C  py               50     -0.184269  11 H  s         
+    12      0.227958   2 C  px                3     -0.203963   1 C  px        
+    27     -0.204813   6 C  px               42     -0.179375  10 C  px        
+     7     -0.157745   1 C  px               46     -0.153655  10 C  px        
+    16      0.143399   2 C  px               31     -0.112711   6 C  px        
+    50      0.112662  11 H  s                14      0.111559   2 C  pz        
 
- Vector   18  Occ=0.000000D+00  E= 1.187602D-01
-              MO Center= -3.0D-01,  2.1D-01, -8.8D-02, r^2= 6.2D+00
+ Vector   15  Occ=2.000000D+00  E=-3.343607D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.257915   1 C  s                45      1.200119  10 C  s         
-    22     -0.672525   4 H  s                52     -0.675194  12 H  s         
-    24     -0.659066   5 H  s                30      0.647492   6 C  s         
-    50     -0.635553  11 H  s                20     -0.615207   3 H  s         
-    39     -0.605785   9 H  s                37     -0.558812   8 H  s         
+    13      0.227331   2 C  py               43     -0.220527  10 C  py        
+     3     -0.204765   1 C  px               47     -0.172387  10 C  py        
+    12      0.157933   2 C  px                7     -0.156895   1 C  px        
+    17      0.156854   2 C  py               35      0.153422   7 H  s         
+    37     -0.153566   8 H  s                 4     -0.149960   1 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.579589D-01
-              MO Center= -1.6D-01,  4.2D-01, -7.7D-02, r^2= 5.7D+00
+ Vector   16  Occ=2.000000D+00  E=-2.416877D-01
+              MO Center=  5.9D-01, -3.7D-01,  2.9D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52     -0.877414  12 H  s                46      0.827272  10 C  px        
-    22      0.692175   4 H  s                50      0.694906  11 H  s         
-    24     -0.690683   5 H  s                37     -0.617318   8 H  s         
-    39      0.616471   9 H  s                20      0.524751   3 H  s         
-     8     -0.518386   1 C  py                7      0.496063   1 C  px        
+    33      0.323403   6 C  pz               29      0.298436   6 C  pz        
+    18      0.265611   2 C  pz               14      0.262668   2 C  pz        
+    32      0.187798   6 C  py               28      0.173651   6 C  py        
+    13      0.155849   2 C  py               17      0.155916   2 C  py        
+    20      0.125746   3 H  s                39      0.126193   9 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.674697D-01
-              MO Center=  4.1D-01, -5.6D-01,  2.7D-01, r^2= 5.2D+00
+ Vector   17  Occ=0.000000D+00  E= 3.563566D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.067692   7 H  s                37     -0.846153   8 H  s         
-    32      0.750389   6 C  py               24      0.679722   5 H  s         
-     8      0.641778   1 C  py                6      0.475672   1 C  s         
-    45     -0.459845  10 C  s                22     -0.430967   4 H  s         
-    50      0.402100  11 H  s                52     -0.381671  12 H  s         
+    33     -0.546336   6 C  pz               18      0.523292   2 C  pz        
+    14      0.318619   2 C  pz               32     -0.318258   6 C  py        
+    17      0.311249   2 C  py               29     -0.292788   6 C  pz        
+    39      0.268627   9 H  s                20      0.266343   3 H  s         
+    22     -0.255456   4 H  s                50     -0.251213  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.836478D-01
-              MO Center= -7.8D-01,  1.8D-01, -2.3D-01, r^2= 6.0D+00
+ Vector   18  Occ=0.000000D+00  E= 1.199613D-01
+              MO Center= -1.9D-01,  1.7D-02, -1.0D-01, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.751490   1 C  s                45     -1.534761  10 C  s         
-    24     -0.904457   5 H  s                20     -0.852557   3 H  s         
-    39      0.803606   9 H  s                50      0.738018  11 H  s         
-    22     -0.665660   4 H  s                52      0.654836  12 H  s         
-    47     -0.293608  10 C  py               37      0.277485   8 H  s         
+     6      1.240874   1 C  s                45      1.234034  10 C  s         
+    52     -0.695788  12 H  s                24     -0.688132   5 H  s         
+    30      0.661261   6 C  s                22     -0.628109   4 H  s         
+    20     -0.624354   3 H  s                50     -0.624754  11 H  s         
+    39     -0.618704   9 H  s                37     -0.532098   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.874533D-01
-              MO Center=  2.9D-01,  1.2D-02, -2.0D-01, r^2= 5.9D+00
+ Vector   19  Occ=0.000000D+00  E= 1.580349D-01
+              MO Center= -2.1D-01,  1.1D-01, -1.5D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.262493   6 C  s                39      0.871618   9 H  s         
-    45     -0.850720  10 C  s                37     -0.817716   8 H  s         
-    35     -0.765434   7 H  s                22     -0.600212   4 H  s         
-    48      0.588232  10 C  pz               52      0.590800  12 H  s         
-    20      0.546826   3 H  s                24      0.479885   5 H  s         
+    52      0.806696  12 H  s                46     -0.798166  10 C  px        
+    24      0.761635   5 H  s                50     -0.672219  11 H  s         
+    39     -0.666319   9 H  s                22     -0.657290   4 H  s         
+    20     -0.630457   3 H  s                 8      0.523368   1 C  py        
+    37      0.499754   8 H  s                 7     -0.445125   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.007137D-01
-              MO Center= -3.4D-01, -2.6D-01,  1.4D-01, r^2= 5.7D+00
+ Vector   20  Occ=0.000000D+00  E= 1.660756D-01
+              MO Center=  5.7D-01, -4.5D-01,  3.4D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.225686   6 C  s                 9     -0.922702   1 C  pz        
-    20     -0.906490   3 H  s                22      0.872930   4 H  s         
-    35     -0.777103   7 H  s                37     -0.606228   8 H  s         
-    45     -0.602936  10 C  s                50      0.558722  11 H  s         
-    48     -0.512387  10 C  pz               52      0.475690  12 H  s         
+    35      0.987200   7 H  s                37     -0.926019   8 H  s         
+    32      0.651670   6 C  py               24      0.549276   5 H  s         
+     6      0.545869   1 C  s                45     -0.545260  10 C  s         
+     8      0.514228   1 C  py               52     -0.468014  12 H  s         
+    31      0.418314   6 C  px               46      0.407339  10 C  px        
 
- Vector   24  Occ=0.000000D+00  E= 2.059818D-01
-              MO Center= -7.7D-01,  7.6D-01, -3.9D-01, r^2= 4.5D+00
+ Vector   21  Occ=0.000000D+00  E= 1.831645D-01
+              MO Center= -5.8D-01,  1.5D-01, -2.9D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50     -1.120481  11 H  s                39      1.067670   9 H  s         
-    48      0.963649  10 C  pz               20     -0.885599   3 H  s         
-    22      0.765806   4 H  s                 9     -0.750880   1 C  pz        
-    47      0.424065  10 C  py               45      0.331738  10 C  s         
-    30     -0.317347   6 C  s                52     -0.316120  12 H  s         
+     6      1.655576   1 C  s                45     -1.619902  10 C  s         
+    24     -0.839605   5 H  s                52      0.794346  12 H  s         
+    39      0.768676   9 H  s                20     -0.760688   3 H  s         
+    22     -0.749504   4 H  s                50      0.740280  11 H  s         
+     7     -0.310028   1 C  px               47     -0.307355  10 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.344599D-01
-              MO Center=  1.6D-01,  5.2D-02,  1.2D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.941751D-01
+              MO Center=  1.0D+00, -6.0D-01,  4.3D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52     -1.047012  12 H  s                24      1.003899   5 H  s         
-    46      0.869360  10 C  px               35     -0.758836   7 H  s         
-     8      0.753163   1 C  py               37      0.713325   8 H  s         
-    22     -0.639361   4 H  s                50      0.576663  11 H  s         
-    45      0.512812  10 C  s                32     -0.508375   6 C  py        
+    30      1.785490   6 C  s                35     -1.066074   7 H  s         
+    37     -1.047035   8 H  s                45     -0.833360  10 C  s         
+     6     -0.746747   1 C  s                52      0.701188  12 H  s         
+    24      0.689746   5 H  s                39      0.374608   9 H  s         
+    16     -0.334613   2 C  px               18     -0.306008   2 C  pz        
 
- Vector   26  Occ=0.000000D+00  E= 2.518616D-01
-              MO Center= -3.4D-01,  1.1D-01, -7.4D-02, r^2= 3.6D+00
+ Vector   23  Occ=0.000000D+00  E= 1.977293D-01
+              MO Center= -7.5D-01,  2.4D-01, -2.8D-01, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.828997   2 C  s                 6     -1.115671   1 C  s         
-    45     -1.031606  10 C  s                 7     -0.996913   1 C  px        
-    47      0.995066  10 C  py               30     -0.734550   6 C  s         
-    16     -0.631726   2 C  px                8     -0.517399   1 C  py        
-    46      0.346466  10 C  px               52     -0.313489  12 H  s         
+    22     -0.940130   4 H  s                20      0.919681   3 H  s         
+    50     -0.911573  11 H  s                 9      0.856825   1 C  pz        
+    39      0.853504   9 H  s                48      0.791034  10 C  pz        
+    30     -0.479296   6 C  s                47      0.472693  10 C  py        
+     8      0.446998   1 C  py               18     -0.419615   2 C  pz        
 
- Vector   27  Occ=0.000000D+00  E= 3.448842D-01
-              MO Center=  2.3D-01, -2.1D-02,  4.0D-02, r^2= 4.8D+00
+ Vector   24  Occ=0.000000D+00  E= 2.038941D-01
+              MO Center= -9.0D-01,  3.9D-01, -4.9D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.907050   2 C  py               32     -1.280935   6 C  py        
-     7      1.273344   1 C  px               47      1.246439  10 C  py        
-    16      1.225983   2 C  px               37      1.146823   8 H  s         
-    45     -1.144195  10 C  s                 6      1.078638   1 C  s         
-    35     -1.074659   7 H  s                31     -0.655460   6 C  px        
+    50      1.014610  11 H  s                39     -1.005982   9 H  s         
+    20      0.980064   3 H  s                22     -0.967755   4 H  s         
+    48     -0.804403  10 C  pz                9      0.784685   1 C  pz        
+    47     -0.500074  10 C  py                8      0.462168   1 C  py        
+    44     -0.207808  10 C  pz                5      0.204248   1 C  pz        
 
- Vector   28  Occ=0.000000D+00  E= 4.302023D-01
-              MO Center=  1.0D+00, -5.2D-01,  2.8D-01, r^2= 3.4D+00
+ Vector   25  Occ=0.000000D+00  E= 2.354244D-01
+              MO Center=  2.5D-01, -1.6D-01,  1.1D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.895378   6 C  s                16      2.693369   2 C  px        
-    31      2.481534   6 C  px               15      2.301774   2 C  s         
-    17     -1.382774   2 C  py               32     -1.319353   6 C  py        
-     8      0.919021   1 C  py               46     -0.792812  10 C  px        
-    52      0.626277  12 H  s                18      0.614266   2 C  pz        
+    52     -1.065572  12 H  s                24      1.039895   5 H  s         
+    46      0.878564  10 C  px               37      0.758226   8 H  s         
+    35     -0.731533   7 H  s                 8      0.588745   1 C  py        
+     7     -0.537273   1 C  px               22     -0.516276   4 H  s         
+    50      0.497630  11 H  s                32     -0.486665   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.506156D-01
-              MO Center= -4.6D-01,  2.1D-01, -8.7D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.488339D-01
+              MO Center= -2.4D-01,  1.5D-02, -1.1D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.612349   1 C  py               46     -0.568173  10 C  px        
-     4     -0.482098   1 C  py               42      0.439575  10 C  px        
-    23      0.372905   5 H  s                51      0.348077  12 H  s         
-    27     -0.341915   6 C  px               47     -0.336912  10 C  py        
-    43      0.272826  10 C  py               15     -0.262977   2 C  s         
+    15      2.842621   2 C  s                 6     -1.101612   1 C  s         
+    45     -1.069107  10 C  s                47      0.933422  10 C  py        
+     7     -0.904598   1 C  px               30     -0.694112   6 C  s         
+     8     -0.603318   1 C  py               16     -0.593610   2 C  px        
+    48     -0.517948  10 C  pz               18     -0.301572   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.448247D-01
+              MO Center=  2.6D-01, -2.0D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.808160   2 C  py                7      1.302395   1 C  px        
+    16      1.266605   2 C  px               32     -1.143990   6 C  py        
+     6      1.122488   1 C  s                45     -1.118960  10 C  s         
+    37      1.110428   8 H  s                47      1.111580  10 C  py        
+    35     -1.099176   7 H  s                18     -0.800477   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.363268D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.853628   6 C  s                16     -2.543477   2 C  px        
+    31     -2.379283   6 C  px               15     -2.333984   2 C  s         
+    18     -1.246866   2 C  pz               17      1.203451   2 C  py        
+    33     -1.161751   6 C  pz               32      1.143955   6 C  py        
+     8     -0.838126   1 C  py               46      0.811846  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.486635D-01
+              MO Center= -3.8D-01,  9.0D-02, -1.9D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.629551  10 C  px                8      0.580080   1 C  py        
+    42      0.471936  10 C  px                4     -0.453565   1 C  py        
+    23      0.364088   5 H  s                 9     -0.361491   1 C  pz        
+    51      0.359668  12 H  s                27     -0.293285   6 C  px        
+     5      0.269457   1 C  pz               15     -0.264879   2 C  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.923481D-01
+              MO Center= -5.6D-02, -1.6D-01,  2.7D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.913385   1 C  px               47      0.622465  10 C  py        
+    32     -0.607407   6 C  py                3     -0.579338   1 C  px        
+    48     -0.437659  10 C  pz               31     -0.423001   6 C  px        
+    43     -0.411993  10 C  py               46     -0.399205  10 C  px        
+    17      0.363465   2 C  py               16      0.326489   2 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.019026D-01
+              MO Center=  3.5D-01, -2.6D-01,  1.6D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.550644   6 C  pz                9      0.517972   1 C  pz        
+    33      0.483907   6 C  pz               14     -0.468520   2 C  pz        
+    48      0.460018  10 C  pz               47      0.371460  10 C  py        
+    28     -0.292129   6 C  py               13     -0.288859   2 C  py        
+    32      0.285188   6 C  py                5     -0.267186   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.101756D-01
+              MO Center= -6.4D-02,  6.9D-02, -8.5D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.878248   2 C  px               47     -0.854569  10 C  py        
+     7      0.737617   1 C  px               15     -0.722322   2 C  s         
+     8      0.583513   1 C  py               43      0.553592  10 C  py        
+     3     -0.545969   1 C  px               48      0.530896  10 C  pz        
+    30     -0.515008   6 C  s                18      0.463594   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.680632D-01
+              MO Center= -3.6D-01,  8.0D-02, -1.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.883967   1 C  pz               48     -0.882869  10 C  pz        
+     8      0.530154   1 C  py               44      0.518512  10 C  pz        
+     5     -0.515833   1 C  pz               47     -0.516857  10 C  py        
+    19      0.325441   3 H  s                38     -0.325505   9 H  s         
+    21     -0.319419   4 H  s                 4     -0.311742   1 C  py        
+
+ Vector   34  Occ=0.000000D+00  E= 8.129096D-01
+              MO Center=  7.2D-01, -4.2D-01,  3.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.833105   6 C  pz               29     -0.724554   6 C  pz        
+    32      0.496353   6 C  py               18     -0.476429   2 C  pz        
+    28     -0.432579   6 C  py               14      0.412142   2 C  pz        
+    17     -0.312409   2 C  py               13      0.251779   2 C  py        
+    38     -0.246825   9 H  s                19     -0.243270   3 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.422030D-01
+              MO Center= -2.2D-02, -9.6D-02,  4.0D-03, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.043201   2 C  py               47      0.807003  10 C  py        
+     7      0.713846   1 C  px               16      0.681169   2 C  px        
+    13     -0.626586   2 C  py                8      0.501675   1 C  py        
+    18     -0.460336   2 C  pz               48     -0.462634  10 C  pz        
+    23      0.396488   5 H  s                51     -0.386480  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.489413D-01
+              MO Center=  1.3D+00, -7.0D-01,  6.4D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.670674   8 H  s                31      0.665124   6 C  px        
+    34     -0.614493   7 H  s                30      0.522421   6 C  s         
+    27     -0.473473   6 C  px               12     -0.442438   2 C  px        
+     7      0.433923   1 C  px               33      0.321230   6 C  pz        
+    46      0.321701  10 C  px               32     -0.289780   6 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 9.008836D-01
+              MO Center= -1.1D-01, -1.5D-02, -4.6D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.778898   2 C  px               30     -1.461239   6 C  s         
+    46     -1.141091  10 C  px               18      1.029888   2 C  pz        
+     6      0.803575   1 C  s                 8      0.790451   1 C  py        
+    45      0.790285  10 C  s                17     -0.762631   2 C  py        
+     9     -0.734856   1 C  pz               24      0.603038   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.301989D-01
+              MO Center= -1.3D-01, -2.3D-02, -7.7D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.210035  10 C  pz                9      1.171573   1 C  pz        
+    18     -1.151985   2 C  pz                8      0.825337   1 C  py        
+    17     -0.807106   2 C  py               47      0.745045  10 C  py        
+    50     -0.585614  11 H  s                22     -0.582394   4 H  s         
+    14      0.543294   2 C  pz               39      0.514865   9 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.721673D-01
+              MO Center= -5.7D-01,  1.9D-01, -3.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.963804   2 C  px               30     -0.770434   6 C  s         
+    46     -0.504715  10 C  px               18      0.496476   2 C  pz        
+    38      0.493893   9 H  s                19      0.491313   3 H  s         
+    21      0.488669   4 H  s                49      0.489367  11 H  s         
+    17     -0.464614   2 C  py                8      0.455720   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.939493D-01
+              MO Center=  1.1D-01, -1.3D-01,  3.9D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.324895  10 C  px               17     -1.054327   2 C  py        
+     8      0.933460   1 C  py               24      0.772696   5 H  s         
+    52     -0.774603  12 H  s                16     -0.746741   2 C  px        
+     9     -0.711269   1 C  pz                6     -0.706392   1 C  s         
+    35      0.698589   7 H  s                37     -0.697495   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043771D+00
+              MO Center= -7.3D-01,  2.5D-01, -3.8D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.677856   2 C  pz               20      0.677572   3 H  s         
+    50     -0.645241  11 H  s                39      0.638959   9 H  s         
+    22     -0.623110   4 H  s                19     -0.574939   3 H  s         
+    38     -0.565968   9 H  s                21      0.559534   4 H  s         
+    49      0.558157  11 H  s                14     -0.382693   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053068D+00
+              MO Center=  9.4D-01, -5.4D-01,  4.8D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.454565   6 C  py               35      1.315234   7 H  s         
+    37     -1.303811   8 H  s                31      0.978255   6 C  px        
+    46     -0.762246  10 C  px               28     -0.724016   6 C  py        
+    33     -0.625809   6 C  pz                8     -0.551543   1 C  py        
+    24     -0.502552   5 H  s                52      0.493027  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077176D+00
+              MO Center= -9.9D-01,  3.8D-01, -5.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.977358   3 H  s                39     -0.980047   9 H  s         
+    50      0.946632  11 H  s                22     -0.938954   4 H  s         
+    38      0.603033   9 H  s                19     -0.594425   3 H  s         
+     9      0.591220   1 C  pz               48     -0.579400  10 C  pz        
+    49     -0.572103  11 H  s                21      0.567966   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.086049D+00
+              MO Center= -9.3D-02, -8.5D-02,  3.6D-03, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.781066   5 H  s                51     -0.754485  12 H  s         
+    24     -0.593757   5 H  s                32     -0.574288   6 C  py        
+    52      0.561633  12 H  s                17     -0.514135   2 C  py        
+    46      0.441174  10 C  px               31     -0.414574   6 C  px        
+    16     -0.385494   2 C  px                7     -0.375423   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110154D+00
+              MO Center=  3.2D-01, -2.1D-01,  1.4D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.941227   5 H  s                52      0.941883  12 H  s         
+    51     -0.772616  12 H  s                23     -0.753002   5 H  s         
+    31      0.656427   6 C  px               37     -0.636237   8 H  s         
+    35     -0.612462   7 H  s                27     -0.409004   6 C  px        
+    30      0.398963   6 C  s                 6     -0.327811   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.144313D+00
+              MO Center= -6.7D-01,  2.7D-01, -3.6D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.838319  12 H  s                 8      0.804756   1 C  py        
+    24      0.797541   5 H  s                47      0.740600  10 C  py        
+    46      0.627892  10 C  px               45      0.558564  10 C  s         
+     6     -0.542843   1 C  s                19     -0.485611   3 H  s         
+    21     -0.486015   4 H  s                49      0.485980  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167289D+00
+              MO Center=  2.6D-01, -2.1D-01,  1.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.736180   2 C  px               30     -1.654407   6 C  s         
+    31      1.394336   6 C  px               18      1.352387   2 C  pz        
+    17     -1.321473   2 C  py               35     -0.729259   7 H  s         
+    37     -0.728679   8 H  s                15      0.718864   2 C  s         
+     6      0.675549   1 C  s                33      0.677887   6 C  pz        
+
+ Vector   48  Occ=0.000000D+00  E= 1.423279D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.283759   6 C  s                26     -1.248615   6 C  s         
+    11     -0.930647   2 C  s                15      0.904407   2 C  s         
+    16     -0.784935   2 C  px               37     -0.611510   8 H  s         
+    35     -0.604396   7 H  s                 2     -0.541303   1 C  s         
+    41     -0.542597  10 C  s                45      0.519378  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.514853D+00
+              MO Center=  6.5D-01, -4.1D-01,  3.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.100130   2 C  py               16      2.178094   2 C  px        
+    32     -2.180563   6 C  py               31     -1.479230   6 C  px        
+    45     -1.396055  10 C  s                 6      1.363559   1 C  s         
+    18     -1.364317   2 C  pz               33      0.968937   6 C  pz        
+     7      0.866652   1 C  px               35     -0.745199   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742878D+00
+              MO Center=  4.4D-01, -2.8D-01,  2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.740750   6 C  s                 6     -1.916138   1 C  s         
+    45     -1.876789  10 C  s                15     -1.809780   2 C  s         
+    16     -1.675108   2 C  px               26     -1.314174   6 C  s         
+    31     -0.952139   6 C  px               41      0.946563  10 C  s         
+     2      0.934034   1 C  s                18     -0.785463   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.912464D+00
+              MO Center=  3.7D-02, -9.3D-02,  1.5D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.932824   2 C  s                45     -2.711019  10 C  s         
+     6     -2.668562   1 C  s                30     -2.171678   6 C  s         
+    11     -1.621055   2 C  s                41      0.966019  10 C  s         
+     2      0.952771   1 C  s                 7     -0.608899   1 C  px        
+    31      0.574392   6 C  px               52      0.499375  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.033117D+00
+              MO Center= -5.1D-01,  1.5D-01, -2.5D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.074147   1 C  s                45     -4.030509  10 C  s         
+    17      2.239193   2 C  py               16      1.591583   2 C  px        
+     2     -1.497761   1 C  s                41      1.483140  10 C  s         
+    18     -0.985575   2 C  pz               32     -0.867139   6 C  py        
+     7      0.756600   1 C  px               47      0.722337  10 C  py        
 
 
  center of mass
  --------------
- x =   0.01724028 y =   0.01030418 z =   0.04821695
+ x =   0.16594454 y =  -0.23976883 z =   0.07984059
 
  moments of inertia (a.u.)
  ------------------
-         207.365814640328         -12.916326888316         -11.084122904727
-         -12.916326888316         225.087708039123          53.925684314653
-         -11.084122904727          53.925684314653         371.856356913884
+         216.727603569684         -23.023162664264         -23.947901542775
+         -23.023162664264         251.031104867840          79.268102876069
+         -23.947901542775          79.268102876069         341.204059080861
 
      Multipole analysis of the density
      ---------------------------------
@@ -122385,19 +209745,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.172308      0.243555      0.243555     -0.659417
-     1   0 1 0      0.060604     -0.428506     -0.428506      0.917615
-     1   0 0 1     -0.117415     -0.489516     -0.489516      0.861618
+     1   1 0 0     -0.161229     -2.147942     -2.147942      4.134656
+     1   0 1 0      0.073078      3.591403      3.591403     -7.109727
+     1   0 0 1     -0.088848     -1.005722     -1.005722      1.922596
 
-     2   2 0 0    -19.012886    -72.606400    -72.606400    126.199914
-     2   1 1 0      0.183311     -4.461429     -4.461429      9.106168
-     2   1 0 1     -0.027144     -3.205501     -3.205501      6.383859
-     2   0 2 0    -19.121837    -67.633117    -67.633117    116.144397
-     2   0 1 1     -0.454204     16.720519     16.720519    -33.895243
-     2   0 0 2    -20.777230    -21.915383    -21.915383     23.053536
+     2   2 0 0    -19.113580    -70.784112    -70.784112    122.454643
+     2   1 1 0      0.300714     -7.074530     -7.074530     14.449775
+     2   1 0 1      0.198706     -7.251840     -7.251840     14.702386
+     2   0 2 0    -19.415849    -61.145867    -61.145867    102.875886
+     2   0 1 1     -0.805003     24.840451     24.840451    -50.485905
+     2   0 0 2    -20.376965    -32.176369    -32.176369     43.975774
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -122418,195 +209839,221 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.386145  -1.360686   0.283436   -0.001095   0.000699  -0.000717
-   2 C       0.175384  -0.068429   0.203453   -0.000156   0.000853   0.002914
-   3 H      -3.156832  -1.531177  -1.643893   -0.001544  -0.000336  -0.001295
-   4 H      -3.757538  -0.248189   1.375127   -0.001586   0.000820  -0.001087
-   5 H      -2.244823  -3.255781   1.091352    0.000745   0.000676  -0.000899
-   6 C       2.370906  -1.223329   0.642417    0.000625   0.000892  -0.000676
-   7 H       2.479185  -3.190486   1.208460   -0.000851   0.000138  -0.000934
-   8 H       4.135232  -0.206738   0.352611   -0.000037   0.002909  -0.003113
-   9 H      -0.416876   2.403410  -2.815040    0.001660  -0.007945   0.002658
-  10 C       0.113850   2.594135  -0.821093    0.000890  -0.000303   0.002008
-  11 H      -1.296819   3.765682   0.142282    0.000786   0.000254   0.000759
-  12 H       1.955078   3.530748  -0.698560    0.000563   0.001344   0.000383
+   1 C      -2.240770  -1.572550   0.354409    0.000064   0.000141   0.000076
+   2 C       0.327638  -0.316505   0.173185   -0.000242   0.000028   0.000234
+   3 H      -2.966000  -1.992272  -1.544136    0.000315   0.000277   0.000086
+   4 H      -3.608273  -0.306475   1.267661   -0.000124   0.000023  -0.000206
+   5 H      -2.149936  -3.335133   1.429983   -0.000053   0.000091  -0.000121
+   6 C       2.409265  -1.311858   1.191141   -0.000154  -0.000001   0.000180
+   7 H       2.377692  -3.088778   2.216920    0.000553  -0.000243  -0.000072
+   8 H       4.231499  -0.384927   1.019766   -0.000185   0.000011  -0.000260
+   9 H      -0.249448   1.828577  -3.248736    0.000127  -0.000148   0.000082
+  10 C       0.366664   2.146546  -1.292326   -0.000114  -0.000187   0.000160
+  11 H      -0.938162   3.522796  -0.450419    0.000132   0.000130  -0.000228
+  12 H       2.260505   2.972690  -1.326892   -0.000318  -0.000122   0.000067
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     9
- neb: final energy  -156.37103301606621     
- neb: sum0,sum0_old=   2.8498220255227052E-002   3.8168685730329263E-002                    1 T  0.10000000000000002     
+ neb: final energy  -156.37321427077899     
+ neb: imax,Gmax=                  134   7.3142407873820741E-003
+ neb: switching to fixed  point, time_step=  0.10000000000000002     
 
  neb: Path Energy #                    6
- ----------------------------
- neb:                     1  -156.37324321788495     
- neb:                     2  -156.37102965925698     
- neb:                     3  -156.36165610534186     
- neb:                     4  -156.32439316711020     
- neb:                     5  -156.23180261479638     
- neb:                     6  -156.22964443782814     
- neb:                     7  -156.32262911721182     
- neb:                     8  -156.36140447151956     
- neb:                     9  -156.37103301606621     
- neb:                    10  -156.37318706516635     
+ neb: ----------------------------
+ neb:                     1  -156.36598747812050     
+ neb:                     2  -156.36932465975542     
+ neb:                     3  -156.37128055817641     
+ neb:                     4  -156.37230066093315     
+ neb:                     5  -156.37265811582904     
+ neb:                     6  -156.37285564313970     
+ neb:                     7  -156.37301391374831     
+ neb:                     8  -156.37313467397414     
+ neb:                     9  -156.37321427077899     
+ neb:                    10  -156.37324210601236     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.156E+03 *                                                                          
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                 *                                                                 
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                           *                                                       
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                    *         *                                    
+ neb:   :                                                       *         *                 
+ neb: -0.156E+03                                                                   *       *
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.550E+01                            0.100E+02
+ neb:                                            Path
 
-
- XYZ FILE for bead_list:bead_list                                         
+ XYZ FILE for bead_list:bead                                              
  ------------------------------------------
                    12
- energy=  -156.37324321788495     
-C          -1.300280   -0.634751    0.116911
-C           0.005174    0.129343    0.001902
-H          -1.454897   -1.265552   -0.768832
-H          -2.152852    0.043728    0.214701
-H          -1.280033   -1.299489    0.991016
-C           1.245583   -0.732863   -0.136895
-H           1.348056   -1.399920    0.729643
-H           2.149766   -0.122068   -0.215375
-H           1.173544   -1.367715   -1.030273
-C           0.058497    1.462640    0.021371
-H          -0.837380    2.067801    0.121336
-H           0.999949    1.996997   -0.061952
+energy=   -156.365987
+C          -1.196454   -0.819891    0.188496
+C           0.159415   -0.148215    0.143678
+H          -1.535961   -1.108139   -0.819209
+H          -1.952773   -0.140405    0.597525
+H          -1.154383   -1.718872    0.803747
+C           1.279547   -0.697498    0.596071
+H           1.263918   -1.621257    1.151172
+H           2.229169   -0.186928    0.476989
+H           0.032117    0.723645   -1.643164
+C           0.197882    1.130242   -0.637214
+H          -0.546717    1.853230   -0.264074
+H           1.179367    1.612240   -0.610464
                    12
- energy=  -156.37102965925698     
-C          -1.297329   -0.658118    0.144630
-C          -0.006982    0.135442    0.086372
-H          -1.455418   -1.186598   -0.808137
-H          -2.154710   -0.005806    0.321483
-H          -1.255432   -1.426503    0.926965
-C           1.229868   -0.706565   -0.104525
-H           1.294765   -1.516782    0.628869
-H           2.147720   -0.114146   -0.058825
-H           1.135515   -1.139314   -1.104703
-C           0.058058    1.464437    0.018460
-H          -0.826251    2.089961    0.059119
-H           1.020126    1.950455   -0.124904
+energy=   -156.369325
+C          -1.196384   -0.820701    0.192429
+C           0.161032   -0.150357    0.145821
+H          -1.530513   -1.102378   -0.818896
+H          -1.954057   -0.140052    0.599551
+H          -1.159264   -1.723558    0.804009
+C           1.280180   -0.696436    0.610323
+H           1.271004   -1.633331    1.147889
+H           2.231613   -0.189915    0.480439
+H           0.012980    0.774680   -1.664929
+C           0.199503    1.127201   -0.643742
+H          -0.552280    1.846055   -0.286913
+H           1.179789    1.611147   -0.610604
                    12
- energy=  -156.36165610534186     
-C          -1.295572   -0.675376    0.163475
-C          -0.019619    0.146442    0.169330
-H          -1.477313   -1.099017   -0.840971
-H          -2.148513   -0.051391    0.428313
-H          -1.227007   -1.531640    0.847241
-C           1.218312   -0.671590   -0.064798
-H           1.255120   -1.591710    0.531200
-H           2.148067   -0.112622    0.076603
-H           1.058971   -0.842321   -1.133586
-C           0.055138    1.466480    0.014969
-H          -0.819916    2.101518    0.022561
-H           1.031803    1.915877   -0.166249
+energy=   -156.371281
+C          -1.195077   -0.820933    0.194890
+C           0.162758   -0.151579    0.141353
+H          -1.522432   -1.097189   -0.818909
+H          -1.954208   -0.139890    0.599934
+H          -1.164426   -1.726165    0.804726
+C           1.280653   -0.695434    0.617142
+H           1.280946   -1.642367    1.141271
+H           2.234489   -0.194304    0.482981
+H           0.001943    0.824785   -1.688244
+C           0.198478    1.128526   -0.653331
+H          -0.561334    1.842476   -0.309541
+H           1.176585    1.615725   -0.609517
                    12
- energy=  -156.32439316711020     
-C          -1.291856   -0.682427    0.163576
-C          -0.025128    0.157627    0.207494
-H          -1.530971   -1.027946   -0.860698
-H          -2.117719   -0.070434    0.516846
-H          -1.197308   -1.587672    0.777592
-C           1.221734   -0.644980   -0.028965
-H           1.244286   -1.618820    0.501609
-H           2.156088   -0.107330    0.160721
-H           0.875218   -0.446351   -1.088142
-C           0.048579    1.469257   -0.023501
-H          -0.823768    2.095827    0.019811
-H           1.032151    1.917052   -0.181515
+energy=   -156.372301
+C          -1.194247   -0.821143    0.195663
+C           0.164477   -0.154141    0.134823
+H          -1.515050   -1.088409   -0.820987
+H          -1.952843   -0.139465    0.601688
+H          -1.171082   -1.729928    0.802062
+C           1.279164   -0.696973    0.625165
+H           1.288235   -1.651238    1.140597
+H           2.236297   -0.201493    0.495165
+H          -0.008012    0.877054   -1.708842
+C           0.197307    1.132206   -0.661625
+H          -0.565003    1.844093   -0.320820
+H           1.175120    1.618241   -0.608093
                    12
- energy=  -156.23180261479638     
-C          -1.290954   -0.687544    0.159581
-C           0.010403    0.114954    0.150372
-H          -1.579705   -1.013437   -0.852225
-H          -2.085177   -0.051587    0.548469
-H          -1.199636   -1.588629    0.775981
-C           1.252729   -0.672704    0.065424
-H           1.266358   -1.656379    0.564151
-H           2.176963   -0.106674    0.155612
-H           0.593533   -0.073836   -1.078092
-C           0.049209    1.459434   -0.110879
-H          -0.826704    2.060822    0.020477
-H           1.026959    1.933767   -0.175912
+energy=   -156.372658
+C          -1.193839   -0.822087    0.194757
+C           0.165616   -0.157187    0.123895
+H          -1.521421   -1.078483   -0.821722
+H          -1.946475   -0.140357    0.612505
+H          -1.170155   -1.735829    0.794650
+C           1.278116   -0.696412    0.626602
+H           1.289780   -1.652127    1.142458
+H           2.237083   -0.202988    0.501570
+H          -0.036947    0.913263   -1.722584
+C           0.193710    1.134059   -0.671825
+H          -0.557958    1.848849   -0.313993
+H           1.176401    1.610664   -0.626755
                    12
- energy=  -156.22964443782814     
-C          -1.285098   -0.697680    0.160929
-C           0.073204    0.005234    0.163450
-H          -1.584551   -1.004996   -0.853181
-H          -2.073793   -0.042756    0.546772
-H          -1.213260   -1.593148    0.777179
-C           1.260571   -0.681991    0.212843
-H           1.292883   -1.682814    0.593544
-H           2.179766   -0.104148    0.133900
-H           0.382161    0.297137   -1.132658
-C           0.071070    1.418310   -0.247780
-H          -0.815843    2.019416    0.003885
-H           1.020475    1.939115   -0.154699
+energy=   -156.372856
+C          -1.192217   -0.824279    0.193030
+C           0.167454   -0.160467    0.115283
+H          -1.533138   -1.070724   -0.821351
+H          -1.937333   -0.144207    0.626852
+H          -1.163511   -1.743142    0.785027
+C           1.277853   -0.696165    0.626852
+H           1.285331   -1.649025    1.148561
+H           2.237783   -0.202669    0.509012
+H          -0.065188    0.930190   -1.723670
+C           0.192592    1.134267   -0.675594
+H          -0.542881    1.853576   -0.293544
+H           1.181341    1.599407   -0.647142
                    12
- energy=  -156.32262911721182     
-C          -1.281252   -0.699853    0.166032
-C           0.085020   -0.034418    0.235329
-H          -1.570555   -0.958988   -0.870485
-H          -2.072054   -0.041217    0.548065
-H          -1.241820   -1.618010    0.746483
-C           1.257767   -0.667855    0.300698
-H           1.323672   -1.697983    0.602079
-H           2.171166   -0.094940    0.125716
-H           0.217310    0.714601   -1.261431
-C           0.092601    1.355803   -0.331513
-H          -0.785286    1.969018   -0.043008
-H           1.010233    1.923515   -0.147075
+energy=   -156.373014
+C          -1.190169   -0.826517    0.191241
+C           0.169538   -0.163219    0.107542
+H          -1.545235   -1.064124   -0.820367
+H          -1.927861   -0.148931    0.641385
+H          -1.155584   -1.750160    0.775513
+C           1.277460   -0.695916    0.627374
+H           1.278343   -1.644859    1.156023
+H           2.238480   -0.202667    0.517691
+H          -0.089454    0.942779   -1.721914
+C           0.192795    1.134585   -0.677827
+H          -0.526641    1.857781   -0.272697
+H           1.186780    1.589276   -0.665965
                    12
- energy=  -156.36140447151956     
-C          -1.277933   -0.705033    0.165305
-C           0.084979   -0.032708    0.193978
-H          -1.603805   -0.876435   -0.877444
-H          -2.050601   -0.074363    0.625476
-H          -1.235033   -1.670565    0.669405
-C           1.255283   -0.651880    0.336996
-H           1.329985   -1.697117    0.605841
-H           2.170513   -0.092662    0.137444
-H          -0.008133    1.054157   -1.430767
-C           0.078496    1.355852   -0.381387
-H          -0.755412    1.971794   -0.023060
-H           1.017637    1.899510   -0.235266
+energy=   -156.373135
+C          -1.187872   -0.829341    0.189423
+C           0.171660   -0.165859    0.099648
+H          -1.557368   -1.058655   -0.818935
+H          -1.918323   -0.155127    0.656190
+H          -1.146876   -1.757680    0.765945
+C           1.276761   -0.695689    0.628094
+H           1.269778   -1.640518    1.163643
+H           2.239183   -0.203362    0.527297
+H          -0.111778    0.955247   -1.719984
+C           0.193358    1.134971   -0.680222
+H          -0.510948    1.861021   -0.253631
+H           1.191797    1.580310   -0.684012
                    12
- energy=  -156.37103301606621     
-C          -1.262693   -0.720044    0.149988
-C           0.092809   -0.036211    0.107663
-H          -1.670523   -0.810264   -0.869910
-H          -1.988403   -0.131336    0.727686
-H          -1.187908   -1.722885    0.577518
-C           1.254629   -0.647358    0.339952
-H           1.311928   -1.688332    0.639489
-H           2.188270   -0.109401    0.186593
-H          -0.220601    1.271829   -1.489654
-C           0.060247    1.372757   -0.434504
-H          -0.686247    1.992712    0.075292
-H           1.034582    1.868391   -0.369662
+energy=   -156.373214
+C          -1.185764   -0.832157    0.187545
+C           0.173379   -0.167487    0.091645
+H          -1.569539   -1.054265   -0.817121
+H          -1.909415   -0.162179    0.670817
+H          -1.137696   -1.764876    0.756714
+C           1.274928   -0.694205    0.630325
+H           1.258220   -1.634510    1.173143
+H           2.239212   -0.203694    0.539636
+H          -0.132002    0.967641   -1.719156
+C           0.194030    1.135903   -0.683869
+H          -0.496454    1.864182   -0.238351
+H           1.196207    1.573079   -0.702161
                    12
- energy=  -156.37318706516635     
-C          -1.243162   -0.741046    0.129202
-C           0.103882   -0.041990    0.021709
-H          -1.744537   -0.764197   -0.850658
-H          -1.902981   -0.197267    0.822613
-H          -1.133470   -1.770882    0.487565
-C           1.252389   -0.644960    0.342810
-H           1.276601   -1.672745    0.698321
-H           2.209763   -0.132513    0.261731
-H          -0.401488    1.431839   -1.480581
-C           0.050010    1.392581   -0.477357
-H          -0.574854    2.007810    0.188115
-H           1.051000    1.838961   -0.526409
+energy=   -156.373242
+C          -1.183899   -0.834919    0.185815
+C           0.175167   -0.168368    0.083646
+H          -1.582181   -1.050120   -0.815213
+H          -1.900812   -0.169417    0.685943
+H          -1.127794   -1.772186    0.747651
+C           1.272938   -0.692498    0.633088
+H           1.244520   -1.628545    1.182902
+H           2.239581   -0.204405    0.552860
+H          -0.150214    0.978976   -1.719460
+C           0.195195    1.137546   -0.688628
+H          -0.483048    1.867591   -0.226070
+H           1.200825    1.567373   -0.720233
 
- neb: imax,Gmax=                   98   7.7892122018967253E-002
       
      NEB Method
-     algorithm      =         0
+     algorithm      =         3 (QN Fixed Point - Damped Verlet)
      maxiter        =        10
      nbeads         =        10
      nhist          =        10
      natoms         =        12
+     system type    =         0
      stepsize       = 0.100E+00
      trust          = 0.100E+00
      kbeads         = 0.100E+01
@@ -122614,17 +210061,20 @@ H           1.051000    1.838961   -0.526409
      Grms tolerance = 0.300E-03
      Xmax tolerance = 0.180E-03
      Xrms tolerance = 0.120E-03
+     First Replica  = frozen
+     Last Replica   = frozen
       
 
      Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
      ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb    6    -156.324113    -156.231803    -156.373243    -156.229644  0.77892  0.00469  0.00165  0.05436  12722.1
-                                                                    
+@neb    6    -156.371770    -156.372658    -156.373242    -156.365987  0.00731  0.00087  0.00000  0.00000    137.9
+                                                       ok       ok  
 
- neb: iteration #                    7                    7
+ it,converged=                    6 F
+ neb: iteration #                    7
  neb: using fixed point
- neb: |<s|s>|,<g|s>=   5.4806380192031726E-002   8.0991404452854548E-002
- neb: running internal beads
+ neb: |<s|s>|,<g|s>=   1.6540383568722338E-003   2.7358428860045994E-004
+ neb: taking fixed point step, running internal beads
  neb: running bead                     2
 
                                  NWChem DFT Module
@@ -122634,6 +210084,16 @@ H           1.051000    1.838961   -0.526409
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -122650,9 +210110,9 @@ H           1.051000    1.838961   -0.526409
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -122681,7 +210141,7 @@ H           1.051000    1.838961   -0.526409
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -122693,315 +210153,569 @@ H           1.051000    1.838961   -0.526409
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    865.3
-   Time prior to 1st pass:    865.3
+   Time after variat. SCF:    138.3
+   Time prior to 1st pass:    138.3
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214458
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.917D+05 #integrals = 8.765D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1143687
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3709782408 -2.76D+02  6.84D-05  1.22D-05   866.0
- d= 0,ls=0.0,diis     2   -156.3709812090 -2.97D-06  1.32D-05  1.48D-07   866.3
- d= 0,ls=0.0,diis     3   -156.3709812287 -1.97D-08  6.27D-06  1.33D-07   866.6
- d= 0,ls=0.0,diis     4   -156.3709812455 -1.68D-08  1.55D-06  7.80D-09   866.9
- d= 0,ls=0.0,diis     5   -156.3709812464 -9.29D-10  4.35D-07  1.11D-09   867.2
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3709812466 -1.46D-10  5.70D-08  6.53D-12   867.4
- d= 0,ls=0.0,diis     7   -156.3709812466 -1.08D-12  3.64D-08  1.13D-12   867.7
+ d= 0,ls=0.0,diis     1   -156.3693184144 -2.76D+02  2.17D-06  1.01D-08   138.3
+ d= 0,ls=0.0,diis     2   -156.3693184163 -1.84D-09  4.73D-07  2.73D-10   138.4
 
 
-         Total DFT energy =     -156.370981246578
-      One electron energy =     -445.333246273274
-           Coulomb energy =      193.938592871478
-    Exchange-Corr. energy =      -24.599195946606
- Nuclear repulsion energy =      119.622868101825
+         Total DFT energy =     -156.369318416260
+      One electron energy =     -445.816836796033
+           Coulomb energy =      194.184600079578
+    Exchange-Corr. energy =      -24.604306278999
+ Nuclear repulsion energy =      119.867224579195
 
- Numeric. integr. density =       31.999981866493
+ Numeric. integr. density =       31.999990896798
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.010045D+01
-              MO Center=  5.8D-02,  1.5D+00,  1.9D-02, r^2= 3.2D-02
+ Vector    1  Occ=2.000000D+00  E=-1.012692D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.5D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985095  10 C  s         
+    10      0.985370   2 C  s                11      0.110221   2 C  s         
+    15     -0.096245   2 C  s                30      0.033627   6 C  s         
+     1     -0.027055   1 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.051986D-01
-              MO Center=  2.5D-02,  4.9D-02,  2.3D-02, r^2= 1.8D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011371D+01
+              MO Center= -1.2D+00, -8.0D-01,  1.9D-01, r^2= 8.4D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.333142   2 C  s                30      0.244622   6 C  s         
-     6      0.234190   1 C  s                45      0.195323  10 C  s         
-    11      0.171027   2 C  s                10     -0.162082   2 C  s         
+     1      0.981913   1 C  s                 2      0.112312   1 C  s         
+     6     -0.095241   1 C  s                40     -0.090364  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.907887D-01
-              MO Center= -2.9D-01, -5.9D-01,  3.6D-02, r^2= 2.8D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011077D+01
+              MO Center=  1.9D-01,  1.1D+00, -6.4D-01, r^2= 8.4D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.506096   1 C  s                30     -0.408952   6 C  s         
-     1     -0.165933   1 C  s                 2      0.157006   1 C  s         
+    40      0.981882  10 C  s                41      0.112007  10 C  s         
+    45     -0.093630  10 C  s                 1      0.089037   1 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.788749D-01
-              MO Center=  2.3D-01,  3.7D-01, -4.8D-03, r^2= 2.8D+00
+ Vector    4  Occ=2.000000D+00  E=-1.009880D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.1D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.414655  10 C  s                30     -0.357580   6 C  s         
-     6     -0.213538   1 C  s                13      0.196593   2 C  py        
-    41      0.171693  10 C  s                40     -0.163170  10 C  s         
+    25      0.985163   6 C  s                26      0.106598   6 C  s         
+    30     -0.081688   6 C  s                15      0.025684   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.191266D-01
-              MO Center=  1.9D-02,  4.5D-01,  1.8D-02, r^2= 3.5D+00
+ Vector    5  Occ=2.000000D+00  E=-8.068893D-01
+              MO Center=  1.3D-01, -1.1D-01,  5.1D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468777   2 C  s                45     -0.283580  10 C  s         
-    43     -0.209129  10 C  py               30     -0.190510   6 C  s         
-     6     -0.186667   1 C  s         
+    15      0.332586   2 C  s                45      0.247363  10 C  s         
+     6      0.229283   1 C  s                30      0.195016   6 C  s         
+    11      0.171181   2 C  s                10     -0.162521   2 C  s         
+    26      0.112075   6 C  s                40     -0.103531  10 C  s         
+    41      0.102444  10 C  s                25     -0.101450   6 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.524120D-01
-              MO Center=  1.8D-02,  4.8D-01,  3.6D-02, r^2= 3.2D+00
+ Vector    6  Occ=2.000000D+00  E=-6.911689D-01
+              MO Center= -5.7D-01, -9.3D-02, -1.1D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.270809  10 C  px               12      0.205497   2 C  px        
-    28      0.184649   6 C  py               46      0.174979  10 C  px        
-    49     -0.160450  11 H  s                 4     -0.154330   1 C  py        
+     6      0.508952   1 C  s                45     -0.408999  10 C  s         
+     1     -0.166316   1 C  s                 2      0.157176   1 C  s         
+    40      0.133346  10 C  s                41     -0.125188  10 C  s         
+    23      0.101108   5 H  s                12     -0.100483   2 C  px        
+    13     -0.100581   2 C  py               19      0.093876   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.439117D-01
-              MO Center= -4.0D-02,  1.3D-01,  5.5D-02, r^2= 3.4D+00
+ Vector    7  Occ=2.000000D+00  E=-6.786575D-01
+              MO Center=  5.0D-01, -1.2D-01,  1.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.226835   2 C  py               43     -0.210302  10 C  py        
-    27      0.206988   6 C  px                3     -0.183044   1 C  px        
-    21      0.155576   4 H  s                17      0.151996   2 C  py        
+    30      0.414862   6 C  s                45     -0.352711  10 C  s         
+     6     -0.213864   1 C  s                26      0.172730   6 C  s         
+    25     -0.164253   6 C  s                12      0.152121   2 C  px        
+    40      0.114929  10 C  s                41     -0.110002  10 C  s         
+    13     -0.097311   2 C  py               34      0.097734   7 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.323453D-01
-              MO Center=  6.0D-02, -7.6D-01, -5.6D-02, r^2= 2.7D+00
+ Vector    8  Occ=2.000000D+00  E=-5.181259D-01
+              MO Center=  4.4D-01, -2.7D-01,  2.2D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.261175   6 C  pz                5      0.235205   1 C  pz        
-    33      0.190969   6 C  pz                9      0.172065   1 C  pz        
-    38     -0.159395   9 H  s                14      0.157987   2 C  pz        
+    15      0.470366   2 C  s                30     -0.279204   6 C  s         
+    45     -0.198756  10 C  s                 6     -0.186409   1 C  s         
+    27     -0.179344   6 C  px                3      0.146669   1 C  px        
+    43     -0.143190  10 C  py               11      0.137718   2 C  s         
+    10     -0.134250   2 C  s                36     -0.125779   8 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.850698D-01
-              MO Center= -1.9D-01, -9.4D-01, -8.9D-02, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.517832D-01
+              MO Center=  4.5D-01, -3.0D-01,  2.6D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.293509   1 C  pz               29     -0.260794   6 C  pz        
-     9      0.234806   1 C  pz               33     -0.208910   6 C  pz        
-    19     -0.185537   3 H  s                20     -0.170940   3 H  s         
-    38      0.164768   9 H  s         
+    28      0.225193   6 C  py                3     -0.165267   1 C  px        
+    34     -0.158614   7 H  s                32      0.141941   6 C  py        
+    13      0.137738   2 C  py               12      0.135183   2 C  px        
+    36      0.133992   8 H  s                35     -0.127134   7 H  s         
+    43     -0.122604  10 C  py               42      0.120899  10 C  px        
 
- Vector   13  Occ=2.000000D+00  E=-3.703631D-01
-              MO Center= -4.4D-01, -2.3D-02,  1.3D-01, r^2= 3.9D+00
+ Vector   10  Occ=2.000000D+00  E=-4.442643D-01
+              MO Center=  2.0D-01, -1.6D-01,  1.1D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.262115   1 C  py                8      0.207170   1 C  py        
-    42      0.197167  10 C  px               21      0.190584   4 H  s         
-    22      0.178979   4 H  s         
+    27      0.192597   6 C  px                4      0.186742   1 C  py        
+    42     -0.179008  10 C  px               12     -0.177095   2 C  px        
+    23     -0.150093   5 H  s                51     -0.149797  12 H  s         
+    30      0.138555   6 C  s                43     -0.137449  10 C  py        
+     8      0.132841   1 C  py               46     -0.131590  10 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.640870D-01
-              MO Center=  5.0D-01, -2.2D-01,  2.7D-02, r^2= 3.0D+00
+ Vector   11  Occ=2.000000D+00  E=-4.361781D-01
+              MO Center= -4.1D-01,  3.0D-01, -3.5D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28     -0.272734   6 C  py               13      0.262158   2 C  py        
-    43     -0.236940  10 C  py               32     -0.220355   6 C  py        
-    17      0.165010   2 C  py               36     -0.160590   8 H  s         
-     4     -0.157313   1 C  py               37     -0.155567   8 H  s         
+    44      0.234441  10 C  pz               38     -0.169493   9 H  s         
+    48      0.168657  10 C  pz                5      0.159873   1 C  pz        
+    39     -0.150409   9 H  s                 4      0.144891   1 C  py        
+    21      0.129107   4 H  s                49      0.128450  11 H  s         
+    43      0.125825  10 C  py               22      0.117393   4 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.336316D-01
-              MO Center=  9.2D-03,  2.5D-01,  2.9D-02, r^2= 3.1D+00
+ Vector   12  Occ=2.000000D+00  E=-3.878808D-01
+              MO Center= -8.5D-01, -1.2D-02, -3.2D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.294070   2 C  px                3     -0.239160   1 C  px        
-    27     -0.230858   6 C  px               16      0.203053   2 C  px        
-     7     -0.192903   1 C  px               31     -0.182540   6 C  px        
-    42     -0.181053  10 C  px               50      0.158202  11 H  s         
-    46     -0.153904  10 C  px        
+     5      0.277919   1 C  pz                9      0.222000   1 C  pz        
+    19     -0.192697   3 H  s                44     -0.189503  10 C  pz        
+    20     -0.177982   3 H  s                21      0.151502   4 H  s         
+    48     -0.151674  10 C  pz               38      0.148408   9 H  s         
+    43     -0.148099  10 C  py               49     -0.140891  11 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.407986D-01
-              MO Center=  2.4D-02,  6.5D-01,  3.1D-02, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.702582D-01
+              MO Center= -3.1D-01, -5.5D-01,  2.8D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.375827  10 C  pz               44      0.348045  10 C  pz        
-    18      0.313358   2 C  pz               14      0.309088   2 C  pz        
+     4      0.209702   1 C  py               23     -0.196403   5 H  s         
+    27     -0.194111   6 C  px               24     -0.183844   5 H  s         
+     8      0.170604   1 C  py                3     -0.166776   1 C  px        
+    42      0.145699  10 C  px                5     -0.143183   1 C  pz        
+    36     -0.143130   8 H  s                37     -0.142391   8 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.558744D-02
-              MO Center= -5.1D-04,  5.6D-01,  3.1D-02, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.596979D-01
+              MO Center=  2.1D-01,  5.3D-01, -2.5D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.635190  10 C  pz               18      0.616405   2 C  pz        
-    14      0.373747   2 C  pz               44     -0.338896  10 C  pz        
-    20      0.337149   3 H  s                39      0.311755   9 H  s         
-    24     -0.201765   5 H  s                35     -0.185826   7 H  s         
+    42      0.270614  10 C  px               12     -0.231932   2 C  px        
+    46      0.225657  10 C  px               51      0.182875  12 H  s         
+    52      0.181794  12 H  s                 3      0.178092   1 C  px        
+    27      0.157992   6 C  px               16     -0.143941   2 C  px        
+    50     -0.143918  11 H  s                 7      0.137026   1 C  px        
 
- Vector   18  Occ=0.000000D+00  E= 1.190583D-01
-              MO Center=  1.3D-02, -3.6D-01,  6.8D-03, r^2= 6.2D+00
+ Vector   15  Occ=2.000000D+00  E=-3.333184D-01
+              MO Center=  3.0D-01, -2.0D-01,  1.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.259959   1 C  s                30      1.201272   6 C  s         
-    24     -0.675120   5 H  s                37     -0.674729   8 H  s         
-    22     -0.659566   4 H  s                45      0.648069  10 C  s         
-    35     -0.636465   7 H  s                20     -0.616600   3 H  s         
-    39     -0.606445   9 H  s                52     -0.558849  12 H  s         
+    13      0.253914   2 C  py               43     -0.216897  10 C  py        
+    17      0.175987   2 C  py                3     -0.173236   1 C  px        
+    44      0.170869  10 C  pz               35      0.165608   7 H  s         
+    47     -0.166338  10 C  py                4     -0.158775   1 C  py        
+    28     -0.153798   6 C  py               34      0.149593   7 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.583276D-01
-              MO Center=  2.6D-01, -3.4D-01,  5.1D-02, r^2= 5.7D+00
+ Vector   16  Occ=2.000000D+00  E=-2.407774D-01
+              MO Center=  6.0D-01, -3.7D-01,  2.9D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.876719   8 H  s                 8     -0.727541   1 C  py        
-    32     -0.723440   6 C  py               35     -0.702105   7 H  s         
-    22      0.695534   4 H  s                24     -0.693914   5 H  s         
-    52      0.616672  12 H  s                39     -0.610719   9 H  s         
-    20     -0.528427   3 H  s                45     -0.453778  10 C  s         
+    33      0.329069   6 C  pz               29      0.302939   6 C  pz        
+    18      0.282302   2 C  pz               14      0.273035   2 C  pz        
+    32      0.184800   6 C  py               28      0.174068   6 C  py        
+    13      0.136365   2 C  py               17      0.135657   2 C  py        
+    39      0.133061   9 H  s                20      0.127684   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.680868D-01
-              MO Center= -2.9D-01,  7.1D-01,  8.2D-02, r^2= 5.1D+00
+ Vector   17  Occ=0.000000D+00  E= 3.754860D-02
+              MO Center=  5.1D-01, -3.7D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.071512  11 H  s                52     -0.855069  12 H  s         
-    46      0.825444  10 C  px               22      0.687212   4 H  s         
-     7      0.639649   1 C  px               31      0.479368   6 C  px        
-     6      0.455038   1 C  s                30     -0.448206   6 C  s         
-    24     -0.431927   5 H  s                35      0.392637   7 H  s         
+    33     -0.551181   6 C  pz               18      0.537039   2 C  pz        
+    20      0.340300   3 H  s                14      0.326827   2 C  pz        
+    32     -0.320372   6 C  py               17      0.297561   2 C  py        
+    29     -0.289882   6 C  pz               39      0.291058   9 H  s         
+    22     -0.212363   4 H  s                50     -0.200367  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.843021D-01
-              MO Center= -2.9D-01, -7.7D-01, -7.1D-02, r^2= 6.0D+00
+ Vector   18  Occ=0.000000D+00  E= 1.181982D-01
+              MO Center= -2.3D-01,  6.6D-02, -1.6D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.773577   1 C  s                30     -1.509833   6 C  s         
-    22     -0.919001   4 H  s                20     -0.886494   3 H  s         
-    35      0.771034   7 H  s                39      0.761215   9 H  s         
-    24     -0.636658   5 H  s                37      0.626635   8 H  s         
-     7     -0.332067   1 C  px               52      0.305955  12 H  s         
+     6      1.240536   1 C  s                45      1.220667  10 C  s         
+    22     -0.666749   4 H  s                39     -0.653635   9 H  s         
+    52     -0.645848  12 H  s                50     -0.641686  11 H  s         
+    24     -0.637949   5 H  s                30      0.639234   6 C  s         
+    20     -0.629564   3 H  s                37     -0.534615   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.879083D-01
-              MO Center=  2.0D-01,  1.5D-01, -2.3D-01, r^2= 5.9D+00
+ Vector   19  Occ=0.000000D+00  E= 1.554712D-01
+              MO Center= -3.4D-02,  2.0D-01, -1.2D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.233790  10 C  s                30     -0.924011   6 C  s         
-    39      0.914194   9 H  s                52     -0.786367  12 H  s         
-    50     -0.765471  11 H  s                33      0.674944   6 C  pz        
-    24     -0.655459   5 H  s                37      0.616971   8 H  s         
-     9      0.571527   1 C  pz               20      0.528634   3 H  s         
+    52      0.862740  12 H  s                46     -0.798855  10 C  px        
+    24      0.779289   5 H  s                50     -0.678627  11 H  s         
+    39     -0.656130   9 H  s                22     -0.595406   4 H  s         
+    37      0.565780   8 H  s                 8      0.480616   1 C  py        
+    20     -0.475356   3 H  s                30     -0.443491   6 C  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.014039D-01
-              MO Center= -4.0D-01, -7.3D-02,  1.2D-01, r^2= 5.8D+00
+ Vector   20  Occ=0.000000D+00  E= 1.684656D-01
+              MO Center=  5.2D-01, -5.5D-01,  4.5D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.257761  10 C  s                 9     -0.926721   1 C  pz        
-    20     -0.891221   3 H  s                24      0.856523   5 H  s         
-    50     -0.785735  11 H  s                52     -0.631838  12 H  s         
-    30     -0.611537   6 C  s                35      0.557969   7 H  s         
-    33     -0.534823   6 C  pz               22      0.488772   4 H  s         
+    35      1.028974   7 H  s                37     -0.910886   8 H  s         
+    24      0.707142   5 H  s                32      0.680263   6 C  py        
+     8      0.611108   1 C  py               52     -0.470713  12 H  s         
+    22     -0.409335   4 H  s                50      0.398764  11 H  s         
+     6      0.387280   1 C  s                46      0.386094  10 C  px        
 
- Vector   24  Occ=0.000000D+00  E= 2.066986D-01
-              MO Center=  2.8D-01, -1.1D+00, -1.0D-01, r^2= 4.4D+00
+ Vector   21  Occ=0.000000D+00  E= 1.833817D-01
+              MO Center= -7.2D-01,  8.9D-02, -3.0D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35     -1.115230   7 H  s                39      1.084000   9 H  s         
-    33      1.050435   6 C  pz               20     -0.892316   3 H  s         
-     9     -0.788117   1 C  pz               24      0.768229   5 H  s         
-    30      0.321796   6 C  s                37     -0.314655   8 H  s         
-    45     -0.289993  10 C  s                29      0.269452   6 C  pz        
+     6      1.779270   1 C  s                45     -1.543741  10 C  s         
+    20     -0.847083   3 H  s                22     -0.843171   4 H  s         
+    39      0.791209   9 H  s                24     -0.757245   5 H  s         
+    50      0.709810  11 H  s                52      0.698808  12 H  s         
+     7     -0.304087   1 C  px               47     -0.233555  10 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.352408D-01
-              MO Center=  1.1D-01,  1.5D-01,  1.1D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.902555D-01
+              MO Center=  8.9D-02, -8.6D-02, -2.1D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37     -1.054121   8 H  s                22      1.004482   4 H  s         
-    32      0.929988   6 C  py                8     -0.799385   1 C  py        
-    50     -0.757961  11 H  s                52      0.722200  12 H  s         
-    24     -0.643409   5 H  s                46     -0.632803  10 C  px        
-    35      0.592617   7 H  s                30      0.502260   6 C  s         
+    30      1.110810   6 C  s                39      0.887288   9 H  s         
+    37     -0.728605   8 H  s                20      0.678868   3 H  s         
+    50     -0.669941  11 H  s                35     -0.662908   7 H  s         
+    22     -0.646870   4 H  s                45     -0.605394  10 C  s         
+    48      0.592338  10 C  pz                8      0.520031   1 C  py        
 
- Vector   26  Occ=0.000000D+00  E= 2.530776D-01
-              MO Center= -8.4D-02, -3.4D-01,  4.2D-03, r^2= 3.6D+00
+ Vector   23  Occ=0.000000D+00  E= 1.997177D-01
+              MO Center=  2.1D-01, -2.1D-01,  2.9D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.850626   2 C  s                 6     -1.133168   1 C  s         
-    31      1.052449   6 C  px               30     -1.041538   6 C  s         
-     7     -0.977991   1 C  px               45     -0.733162  10 C  s         
-    17     -0.698625   2 C  py                8     -0.562923   1 C  py        
-    47      0.378801  10 C  py               37     -0.299794   8 H  s         
+    30      1.438564   6 C  s                35     -0.883265   7 H  s         
+    45     -0.789205  10 C  s                37     -0.775715   8 H  s         
+    22      0.728747   4 H  s                 9     -0.680025   1 C  pz        
+    20     -0.652589   3 H  s                52      0.633566  12 H  s         
+    50      0.622346  11 H  s                 6     -0.529431   1 C  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.456489D-01
-              MO Center=  8.1D-02,  2.2D-01,  8.2D-03, r^2= 4.8D+00
+ Vector   24  Occ=0.000000D+00  E= 2.076041D-01
+              MO Center= -8.2D-01,  3.0D-01, -5.4D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.332407   2 C  px               46     -1.473087  10 C  px        
-    30     -1.148277   6 C  s                52      1.146869  12 H  s         
-     6      1.092447   1 C  s                50     -1.075954  11 H  s         
-    32     -0.983754   6 C  py               31      0.954520   6 C  px        
-     8      0.945433   1 C  py                7      0.925865   1 C  px        
+    20      1.063507   3 H  s                39     -1.027522   9 H  s         
+    50      1.003490  11 H  s                22     -0.841773   4 H  s         
+     9      0.835507   1 C  pz               48     -0.805881  10 C  pz        
+    47     -0.526460  10 C  py                8      0.329152   1 C  py        
+    45     -0.269067  10 C  s                52      0.260030  12 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.305044D-01
-              MO Center=  4.6D-02,  1.2D+00,  2.3D-02, r^2= 3.4D+00
+ Vector   25  Occ=0.000000D+00  E= 2.354215D-01
+              MO Center=  2.1D-01, -1.9D-01,  2.3D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.096342   2 C  py               45     -2.906574  10 C  s         
-    47      2.846830  10 C  py               15      2.304126   2 C  s         
-     7      0.883036   1 C  px               31     -0.863040   6 C  px        
-    37      0.629168   8 H  s                22      0.603270   4 H  s         
-     6      0.503968   1 C  s                50     -0.417842  11 H  s         
+    24      1.066391   5 H  s                52     -1.011604  12 H  s         
+    35     -0.820491   7 H  s                46      0.819005  10 C  px        
+    37      0.689121   8 H  s                 8      0.679025   1 C  py        
+    22     -0.607758   4 H  s                45      0.579659  10 C  s         
+    50      0.569895  11 H  s                32     -0.479052   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.507155D-01
-              MO Center= -6.2D-02, -5.0D-01,  2.9D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.551908D-01
+              MO Center= -2.5D-01, -3.7D-02, -9.9D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.583268   6 C  px                8      0.510032   1 C  py        
-    27     -0.464294   6 C  px                7     -0.451399   1 C  px        
-     3      0.396873   1 C  px               21     -0.372663   4 H  s         
-    43      0.362806  10 C  py               36     -0.350130   8 H  s         
-     4     -0.327758   1 C  py               32      0.312489   6 C  py        
+    15      2.865959   2 C  s                 6     -1.107950   1 C  s         
+    45     -1.080378  10 C  s                 7     -0.998904   1 C  px        
+    47      0.976134  10 C  py               30     -0.734914   6 C  s         
+    16     -0.607395   2 C  px                8     -0.532761   1 C  py        
+    48     -0.373876  10 C  pz               46      0.368658  10 C  px        
+
+ Vector   27  Occ=0.000000D+00  E= 3.452341D-01
+              MO Center=  3.0D-01, -1.4D-01,  1.0D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.787105   2 C  py               16      1.351946   2 C  px        
+     7      1.274779   1 C  px               32     -1.213880   6 C  py        
+    45     -1.212023  10 C  s                37      1.152063   8 H  s         
+    47      1.138402  10 C  py                6      1.122427   1 C  s         
+    35     -1.096896   7 H  s                18     -0.769926   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.331761D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.922607   6 C  s                16     -2.590536   2 C  px        
+    31     -2.433873   6 C  px               15     -2.327176   2 C  s         
+    17      1.274781   2 C  py               32      1.167968   6 C  py        
+    18     -1.152583   2 C  pz               33     -0.984192   6 C  pz        
+     8     -0.852318   1 C  py               46      0.816296  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.503484D-01
+              MO Center= -4.0D-01,  9.6D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.587427  10 C  px                8      0.570728   1 C  py        
+    42      0.460527  10 C  px                4     -0.452719   1 C  py        
+     9     -0.370333   1 C  pz               23      0.365455   5 H  s         
+    51      0.355136  12 H  s                47     -0.348172  10 C  py        
+    15     -0.307346   2 C  s                27     -0.302037   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.898594D-01
+              MO Center= -3.7D-01, -5.7D-01,  1.7D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.072376   1 C  px                3     -0.704277   1 C  px        
+    16      0.637757   2 C  px               32     -0.560908   6 C  py        
+    46     -0.447285  10 C  px               31     -0.410489   6 C  px        
+     6      0.360218   1 C  s                48     -0.351142  10 C  pz        
+    27      0.321212   6 C  px               15     -0.300225   2 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.051068D-01
+              MO Center=  4.1D-01, -4.9D-02,  4.1D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.825088  10 C  py               29     -0.605082   6 C  pz        
+     9      0.570918   1 C  pz               33      0.553202   6 C  pz        
+    43     -0.448583  10 C  py               14     -0.386189   2 C  pz        
+    17      0.383773   2 C  py               16     -0.318777   2 C  px        
+    49     -0.283094  11 H  s                 5     -0.274314   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.176392D-01
+              MO Center=  1.8D-01,  2.2D-01, -3.8D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.705335   2 C  px               47     -0.699583  10 C  py        
+    48      0.652467  10 C  pz                8      0.609813   1 C  py        
+    15     -0.575985   2 C  s                43      0.504174  10 C  py        
+     7      0.491019   1 C  px               44     -0.481984  10 C  pz        
+    30     -0.434648   6 C  s                18      0.414556   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.675457D-01
+              MO Center= -3.0D-01,  1.5D-01, -9.6D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.925555  10 C  pz                9     -0.741462   1 C  pz        
+    47      0.608483  10 C  py               44     -0.583675  10 C  pz        
+     8     -0.579425   1 C  py                5      0.457711   1 C  pz        
+    19     -0.342448   3 H  s                38      0.341189   9 H  s         
+     4      0.318917   1 C  py               21      0.310384   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.156446D-01
+              MO Center=  5.9D-01, -2.4D-01,  3.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.689793   6 C  pz               29     -0.609348   6 C  pz        
+    17     -0.572084   2 C  py               32      0.538679   6 C  py        
+    16      0.524248   2 C  px               30     -0.500927   6 C  s         
+    28     -0.478480   6 C  py               48     -0.456859  10 C  pz        
+     9     -0.322991   1 C  pz               14      0.323585   2 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.426960D-01
+              MO Center=  3.9D-01, -6.9D-02,  1.5D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.818604   2 C  px               17      0.755202   2 C  py        
+    13     -0.644100   2 C  py               47      0.631723  10 C  py        
+    30     -0.549766   6 C  s                 8      0.515470   1 C  py        
+    34      0.474625   7 H  s                48     -0.453003  10 C  pz        
+     9     -0.396460   1 C  pz               51     -0.377320  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.522420D-01
+              MO Center=  9.1D-01, -4.7D-01,  4.7D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.647339   1 C  px               36     -0.644976   8 H  s         
+    12     -0.587988   2 C  px               31      0.491034   6 C  px        
+    17      0.471047   2 C  py               16      0.462919   2 C  px        
+    30      0.458836   6 C  s                34     -0.434939   7 H  s         
+    27     -0.410373   6 C  px               46      0.344480  10 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.819175D-01
+              MO Center= -9.8D-02, -3.2D-01,  2.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.544527   2 C  pz                9     -1.013804   1 C  pz        
+    16      1.008661   2 C  px               30     -0.950919   6 C  s         
+    45      0.741550  10 C  s                46     -0.704925  10 C  px        
+    14     -0.629733   2 C  pz                6      0.572961   1 C  s         
+    17     -0.540123   2 C  py                7     -0.488098   1 C  px        
+
+ Vector   38  Occ=0.000000D+00  E= 9.328695D-01
+              MO Center= -1.8D-01, -2.8D-02, -7.9D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.196462   1 C  py               16      1.178153   2 C  px        
+    17     -1.099055   2 C  py               48      0.996568  10 C  pz        
+    30     -0.881426   6 C  s                46     -0.825193  10 C  px        
+     9      0.725190   1 C  pz               47      0.715809  10 C  py        
+    22     -0.710064   4 H  s                50     -0.703934  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.760880D-01
+              MO Center= -6.5D-01,  1.9D-02, -3.0D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.913450   2 C  px               30     -0.810612   6 C  s         
+    18      0.690072   2 C  pz               20     -0.554340   3 H  s         
+     9     -0.544239   1 C  pz               19      0.534185   3 H  s         
+     8      0.520979   1 C  py               17     -0.497506   2 C  py        
+    38      0.483437   9 H  s                21      0.474931   4 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.934078D-01
+              MO Center=  1.9D-01,  8.7D-02, -7.6D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.428297  10 C  px               17     -1.018094   2 C  py        
+    16     -0.928799   2 C  px               52     -0.897246  12 H  s         
+     6     -0.782072   1 C  s                 9     -0.770809   1 C  pz        
+     8      0.763816   1 C  py               24      0.703514   5 H  s         
+    37     -0.696403   8 H  s                42     -0.684146  10 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.042134D+00
+              MO Center= -6.1D-01, -3.7D-02, -2.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.829385   3 H  s                18      0.698009   2 C  pz        
+    19     -0.636199   3 H  s                50     -0.531811  11 H  s         
+    39      0.526338   9 H  s                37     -0.520465   8 H  s         
+    21      0.516081   4 H  s                22     -0.484864   4 H  s         
+    49      0.486750  11 H  s                31      0.478516   6 C  px        
+
+ Vector   42  Occ=0.000000D+00  E= 1.056025D+00
+              MO Center=  6.5D-01, -4.6D-01,  4.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.386510   6 C  py               35      1.231241   7 H  s         
+    37     -1.229170   8 H  s                31      0.888641   6 C  px        
+    46     -0.790934  10 C  px               22      0.760748   4 H  s         
+    28     -0.684358   6 C  py                8     -0.596156   1 C  py        
+    52      0.551192  12 H  s                33     -0.545856   6 C  pz        
+
+ Vector   43  Occ=0.000000D+00  E= 1.084015D+00
+              MO Center= -4.9D-01,  3.6D-01, -7.7D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.130751   9 H  s                20     -0.909845   3 H  s         
+    50     -0.747885  11 H  s                38     -0.741752   9 H  s         
+    22      0.685219   4 H  s                19      0.544712   3 H  s         
+    48      0.489985  10 C  pz                9     -0.454361   1 C  pz        
+    49      0.436117  11 H  s                44     -0.423680  10 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.088106D+00
+              MO Center= -4.4D-01, -2.1D-01,  1.9D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.817432   5 H  s                24     -0.618234   5 H  s         
+    32     -0.594104   6 C  py               51     -0.576247  12 H  s         
+    46      0.508490  10 C  px               31     -0.492961   6 C  px        
+    49      0.480328  11 H  s                21     -0.471401   4 H  s         
+    22      0.456650   4 H  s                50     -0.426721  11 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.115792D+00
+              MO Center=  1.2D-01, -2.0D-01,  1.3D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.025149   5 H  s                51     -0.751563  12 H  s         
+    52      0.748171  12 H  s                23     -0.717810   5 H  s         
+    35     -0.618423   7 H  s                30      0.547907   6 C  s         
+    37     -0.524317   8 H  s                 6     -0.502254   1 C  s         
+    31      0.495317   6 C  px               16     -0.375817   2 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.147082D+00
+              MO Center= -1.2D-01,  4.9D-01, -3.8D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.028147  10 C  py               52     -0.961882  12 H  s         
+    17      0.701387   2 C  py                6     -0.612168   1 C  s         
+    16     -0.607153   2 C  px               24      0.597369   5 H  s         
+    46      0.594591  10 C  px               50     -0.596855  11 H  s         
+    31     -0.559423   6 C  px               38      0.529454   9 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.164109D+00
+              MO Center= -3.9D-05, -2.9D-01,  2.1D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.614059   2 C  px               30     -1.584589   6 C  s         
+    31      1.376722   6 C  px               17     -1.284080   2 C  py        
+    18      1.139856   2 C  pz               45      0.859496  10 C  s         
+     8      0.778012   1 C  py               35     -0.722906   7 H  s         
+    15      0.638577   2 C  s                12     -0.634926   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.429007D+00
+              MO Center=  5.0D-01, -3.4D-01,  2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.333338   6 C  s                26     -1.262224   6 C  s         
+    11     -0.926862   2 C  s                15      0.881126   2 C  s         
+    16     -0.846862   2 C  px               37     -0.627603   8 H  s         
+    35     -0.600288   7 H  s                 2     -0.549057   1 C  s         
+    45      0.544462  10 C  s                41     -0.528525  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.516660D+00
+              MO Center=  6.6D-01, -4.5D-01,  3.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.087206   2 C  py               32     -2.266130   6 C  py        
+    16      2.241707   2 C  px               45     -1.599544  10 C  s         
+    31     -1.443213   6 C  px               18     -1.344030   2 C  pz        
+     6      1.304495   1 C  s                33      1.041357   6 C  pz        
+     7      0.823924   1 C  px               35     -0.822292   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.752844D+00
+              MO Center=  4.3D-01, -2.5D-01,  1.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.626909   6 C  s                 6     -2.191458   1 C  s         
+    16     -1.827761   2 C  px               45     -1.766656  10 C  s         
+    15     -1.644275   2 C  s                26     -1.283875   6 C  s         
+     2      0.984489   1 C  s                41      0.971431  10 C  s         
+    31     -0.830545   6 C  px               32      0.732550   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.904065D+00
+              MO Center=  1.4D-01, -6.1D-03,  3.7D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.098623   2 C  s                45     -2.934175  10 C  s         
+    30     -2.383470   6 C  s                 6     -2.256635   1 C  s         
+    11     -1.651282   2 C  s                41      1.038576  10 C  s         
+     2      0.786867   1 C  s                31      0.644134   6 C  px        
+    47      0.561811  10 C  py                7     -0.547861   1 C  px        
+
+ Vector   52  Occ=0.000000D+00  E= 2.044107D+00
+              MO Center= -5.8D-01,  8.1D-02, -1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.258512   1 C  s                45     -3.846550  10 C  s         
+    17      2.181476   2 C  py               16      1.650963   2 C  px        
+     2     -1.554952   1 C  s                41      1.439978  10 C  s         
+    18     -0.873309   2 C  pz                7      0.796539   1 C  px        
+    32     -0.794805   6 C  py               47      0.761046  10 C  py        
 
 
  center of mass
  --------------
- x =  -0.01026697 y =   0.05003453 z =   0.05396010
+ x =   0.16274145 y =  -0.23755765 z =   0.11153639
 
  moments of inertia (a.u.)
  ------------------
-         200.513363492195          -4.048076853917          18.617497002051
-          -4.048076853917         213.798586779260           0.058760714446
-          18.617497002051           0.058760714446         387.811960049904
+         209.277796559546         -23.097019103102         -22.051967759334
+         -23.097019103102         248.499977959151          74.737719501220
+         -22.051967759334          74.737719501220         340.287107280372
 
      Multipole analysis of the density
      ---------------------------------
@@ -123010,19 +210724,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.023272      0.177050      0.177050     -0.377372
-     1   0 1 0     -0.202700     -0.172345     -0.172345      0.141991
-     1   0 0 1     -0.077594     -0.720132     -0.720132      1.362670
+     1   1 0 0     -0.159562     -2.126061     -2.126061      4.092560
+     1   0 1 0      0.045844      3.613902      3.613902     -7.181959
+     1   0 0 1     -0.112562     -1.455973     -1.455973      2.799384
 
-     2   2 0 0    -18.856121    -75.189614    -75.189614    131.523106
-     2   1 1 0      0.057348     -1.236797     -1.236797      2.530942
-     2   1 0 1     -0.163927      5.841258      5.841258    -11.846444
-     2   0 2 0    -19.201706    -69.936446    -69.936446    120.671186
-     2   0 1 1     -0.165757      0.050715      0.050715     -0.267186
-     2   0 0 2    -20.856231    -16.662973    -16.662973     12.469716
+     2   2 0 0    -19.124523    -71.365041    -71.365041    123.605560
+     2   1 1 0      0.367374     -7.130951     -7.130951     14.629276
+     2   1 0 1      0.059237     -6.709680     -6.709680     13.478596
+     2   0 2 0    -19.445109    -60.115884    -60.115884    100.786658
+     2   0 1 1     -0.569361     23.497703     23.497703    -47.564766
+     2   0 0 2    -20.492438    -30.822109    -30.822109     41.151780
 
 
- Parallel integral file used      21 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -123043,28 +210818,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.451761  -1.243299   0.274107    0.000390  -0.001273  -0.000457
-   2 C      -0.013736   0.256549   0.164706    0.000082  -0.000042   0.002673
-   3 H      -2.751421  -2.238094  -1.528073   -0.000527  -0.000966  -0.000442
-   4 H      -4.072553  -0.012583   0.612276    0.001752  -0.000122  -0.000838
-   5 H      -2.371331  -2.698454   1.749068    0.000221  -0.001337  -0.001306
-   6 C       2.323770  -1.333841  -0.196480   -0.000210   0.000782   0.001338
-   7 H       2.445165  -2.869133   1.184669    0.000562   0.001290  -0.000004
-   8 H       4.058534  -0.215392  -0.106576    0.000287  -0.000667   0.000355
-   9 H       2.145893  -2.144315  -2.089309   -0.005977   0.006819   0.002242
-  10 C       0.108925   2.767751   0.035140    0.000950  -0.000517  -0.000629
-  11 H      -1.561457   3.950511   0.111450    0.000294  -0.001343  -0.000746
-  12 H       1.926607   3.686493  -0.235674    0.002176  -0.002623  -0.002185
+   1 C      -2.260840  -1.550957   0.363722   -0.000180   0.000781  -0.002101
+   2 C       0.304325  -0.284203   0.275685   -0.000798   0.001357  -0.001126
+   3 H      -2.892284  -2.083292  -1.547397   -0.002066  -0.001077  -0.001013
+   4 H      -3.692612  -0.264681   1.133061    0.000102   0.000108  -0.001268
+   5 H      -2.190660  -3.257086   1.519473    0.001521   0.001778  -0.001314
+   6 C       2.419204  -1.316145   1.153471   -0.000347   0.000323  -0.005544
+   7 H       2.401778  -3.086558   2.169425   -0.002293   0.004163  -0.000614
+   8 H       4.217144  -0.358930   0.908022   -0.001019   0.001737  -0.002392
+   9 H       0.024590   1.463542  -3.146091    0.005375  -0.014916   0.006591
+  10 C       0.377070   2.129990  -1.216412   -0.000867   0.001650   0.001999
+  11 H      -1.043529   3.488485  -0.542033    0.001245   0.002722   0.006924
+  12 H       2.229581   3.044454  -1.153871   -0.000673   0.001373  -0.000142
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     2
- neb: final energy  -156.37098124657757     
+ neb: final energy  -156.36931841626000     
  neb: running bead                     3
 
                                  NWChem DFT Module
@@ -123074,6 +210849,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -123090,9 +210875,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -123121,7 +210906,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -123133,316 +210918,568 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    868.4
-   Time prior to 1st pass:    868.4
+   Time after variat. SCF:    138.6
+   Time prior to 1st pass:    138.6
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214458
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.929D+05 #integrals = 8.786D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1143687
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3613507415 -2.76D+02  1.27D-04  3.72D-05   869.3
- d= 0,ls=0.0,diis     2   -156.3613592480 -8.51D-06  2.57D-05  5.25D-07   869.7
- d= 0,ls=0.0,diis     3   -156.3613592817 -3.37D-08  1.25D-05  6.80D-07   870.0
- d= 0,ls=0.0,diis     4   -156.3613593676 -8.59D-08  3.10D-06  2.90D-08   870.3
- d= 0,ls=0.0,diis     5   -156.3613593708 -3.22D-09  1.07D-06  4.89D-09   870.6
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3613593714 -6.50D-10  1.71D-07  3.92D-11   870.8
- d= 0,ls=0.0,diis     7   -156.3613593714 -8.19D-12  4.24D-08  1.41D-12   871.1
+ d= 0,ls=0.0,diis     1   -156.3712790089 -2.76D+02  2.17D-06  9.75D-09   138.7
+ d= 0,ls=0.0,diis     2   -156.3712790106 -1.74D-09  9.71D-07  1.10D-09   138.7
 
 
-         Total DFT energy =     -156.361359371447
-      One electron energy =     -446.170694045263
-           Coulomb energy =      194.361230773562
-    Exchange-Corr. energy =      -24.602782614030
- Nuclear repulsion energy =      120.050886514284
+         Total DFT energy =     -156.371279010639
+      One electron energy =     -445.401116328097
+           Coulomb energy =      193.973357773092
+    Exchange-Corr. energy =      -24.599739200746
+ Nuclear repulsion energy =      119.656218745112
 
- Numeric. integr. density =       31.999981230711
+ Numeric. integr. density =       31.999992075964
 
-     Total iterative time =      2.7s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009831D+01
-              MO Center=  5.4D-02,  1.5D+00,  1.5D-02, r^2= 3.1D-02
+ Vector    1  Occ=2.000000D+00  E=-1.012801D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.4D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985191  10 C  s         
+    10      0.985440   2 C  s                11      0.110130   2 C  s         
+    15     -0.095756   2 C  s                30      0.033362   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.092985D-01
-              MO Center=  5.6D-02,  4.8D-02,  4.1D-02, r^2= 1.7D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011351D+01
+              MO Center= -1.2D+00, -8.0D-01,  1.8D-01, r^2= 1.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.340500   2 C  s                30      0.252507   6 C  s         
-     6      0.222023   1 C  s                45      0.185022  10 C  s         
-    11      0.168426   2 C  s                10     -0.162135   2 C  s         
+     1      0.980230   1 C  s                 2      0.112148   1 C  s         
+    40     -0.107720  10 C  s                 6     -0.095127   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.918231D-01
-              MO Center= -4.9D-01, -5.4D-01,  7.7D-02, r^2= 2.6D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011108D+01
+              MO Center=  1.8D-01,  1.1D+00, -6.4D-01, r^2= 1.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.536096   1 C  s                30     -0.354651   6 C  s         
-     1     -0.175744   1 C  s                 2      0.166349   1 C  s         
+    40      0.980122  10 C  s                41      0.111703  10 C  s         
+     1      0.106457   1 C  s                45     -0.093102  10 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.770868D-01
-              MO Center=  3.5D-01,  3.8D-01, -9.4D-04, r^2= 2.6D+00
+ Vector    4  Occ=2.000000D+00  E=-1.009989D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.2D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.413280  10 C  s                30      0.400174   6 C  s         
-    13     -0.194149   2 C  py               41     -0.169261  10 C  s         
-    40      0.161710  10 C  s         
+    25      0.985132   6 C  s                26      0.106534   6 C  s         
+    30     -0.081369   6 C  s                15      0.025490   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.172125D-01
-              MO Center=  4.1D-02,  4.2D-01,  3.9D-02, r^2= 3.5D+00
+ Vector    5  Occ=2.000000D+00  E=-8.054127D-01
+              MO Center=  1.2D-01, -1.2D-01,  5.6D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.477052   2 C  s                45     -0.285079  10 C  s         
-    43     -0.203471  10 C  py               30     -0.202211   6 C  s         
-     6     -0.186626   1 C  s                27     -0.150431   6 C  px        
+    15      0.332851   2 C  s                45      0.244398  10 C  s         
+     6      0.233515   1 C  s                30      0.196092   6 C  s         
+    11      0.171360   2 C  s                10     -0.162314   2 C  s         
+    26      0.112536   6 C  s                40     -0.102413  10 C  s         
+    25     -0.101883   6 C  s                41      0.101587  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.529100D-01
-              MO Center=  4.4D-02,  3.5D-01,  6.4D-02, r^2= 3.3D+00
+ Vector    6  Occ=2.000000D+00  E=-6.907702D-01
+              MO Center= -5.5D-01, -5.7D-02, -1.3D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.254166  10 C  px               12      0.191492   2 C  px        
-    28      0.185668   6 C  py               46      0.163976  10 C  px        
-    49     -0.159157  11 H  s         
+     6      0.502038   1 C  s                45     -0.416735  10 C  s         
+     1     -0.164319   1 C  s                 2      0.155375   1 C  s         
+    40      0.136047  10 C  s                41     -0.127915  10 C  s         
+    13     -0.100616   2 C  py               23      0.099795   5 H  s         
+    12     -0.098120   2 C  px               19      0.092994   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.444416D-01
-              MO Center=  6.8D-03,  1.1D-01,  8.5D-02, r^2= 3.5D+00
+ Vector    7  Occ=2.000000D+00  E=-6.787219D-01
+              MO Center=  4.9D-01, -1.3D-01,  1.3D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.214762   2 C  py               27      0.209623   6 C  px        
-    43     -0.202521  10 C  py                3     -0.174297   1 C  px        
-    21      0.152499   4 H  s                36      0.151501   8 H  s         
+    30      0.415124   6 C  s                45     -0.348230  10 C  s         
+     6     -0.223981   1 C  s                26      0.172449   6 C  s         
+    25     -0.163840   6 C  s                12      0.153007   2 C  px        
+    40      0.113440  10 C  s                41     -0.108587  10 C  s         
+    34      0.096771   7 H  s                13     -0.094008   2 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.358561D-01
-              MO Center=  8.5D-02, -5.5D-01, -6.5D-02, r^2= 2.9D+00
+ Vector    8  Occ=2.000000D+00  E=-5.191132D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.256831   6 C  pz                5      0.199509   1 C  pz        
-    33      0.182819   6 C  pz               38     -0.177603   9 H  s         
-    39     -0.159100   9 H  s         
+    15      0.468262   2 C  s                30     -0.281376   6 C  s         
+    45     -0.193154  10 C  s                 6     -0.186732   1 C  s         
+    27     -0.179133   6 C  px                3      0.144296   1 C  px        
+    43     -0.141570  10 C  py               11      0.138224   2 C  s         
+    10     -0.134433   2 C  s                34     -0.124880   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.875484D-01
-              MO Center= -4.7D-01, -8.0D-01, -1.2D-01, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.518025D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.5D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.306896   1 C  pz                9      0.245119   1 C  pz        
-    29     -0.218217   6 C  pz               19     -0.209656   3 H  s         
-    20     -0.196932   3 H  s                33     -0.175454   6 C  pz        
+    28      0.227756   6 C  py                3     -0.170027   1 C  px        
+    34     -0.158480   7 H  s                32      0.144880   6 C  py        
+    13      0.144008   2 C  py               12      0.136815   2 C  px        
+    36      0.133070   8 H  s                42      0.127664  10 C  px        
+    35     -0.126733   7 H  s                27      0.117501   6 C  px        
 
- Vector   13  Occ=2.000000D+00  E=-3.718480D-01
-              MO Center= -5.1D-01, -1.2D-02,  2.0D-01, r^2= 3.7D+00
+ Vector   10  Occ=2.000000D+00  E=-4.440475D-01
+              MO Center=  1.7D-01, -1.8D-01,  1.2D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.277147   1 C  py                8      0.218425   1 C  py        
-    42      0.201949  10 C  px               21      0.170888   4 H  s         
-    23     -0.171471   5 H  s                24     -0.167956   5 H  s         
-    22      0.157584   4 H  s                51      0.154960  12 H  s         
-    52      0.152543  12 H  s         
+    27      0.196769   6 C  px                4      0.194168   1 C  py        
+    42     -0.177474  10 C  px               12     -0.175054   2 C  px        
+    23     -0.153506   5 H  s                51     -0.147385  12 H  s         
+     8      0.138786   1 C  py               30      0.132564   6 C  s         
+    43     -0.132315  10 C  py               46     -0.130690  10 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.614286D-01
-              MO Center=  6.4D-01, -3.0D-01,  7.7D-02, r^2= 2.9D+00
+ Vector   11  Occ=2.000000D+00  E=-4.335287D-01
+              MO Center= -4.7D-01,  2.6D-01, -3.5D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.265966   6 C  py               13     -0.237178   2 C  py        
-    32      0.214084   6 C  py               43      0.208839  10 C  py        
-    36      0.184544   8 H  s                37      0.184586   8 H  s         
-    35     -0.158820   7 H  s                 3      0.150189   1 C  px        
-    34     -0.150424   7 H  s         
+    44      0.224051  10 C  pz                5      0.182768   1 C  pz        
+    48      0.163232  10 C  pz               38     -0.161254   9 H  s         
+    39     -0.145139   9 H  s                 4      0.136158   1 C  py        
+     9      0.133678   1 C  pz               43      0.134265  10 C  py        
+    49      0.129903  11 H  s                21      0.128162   4 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.303518D-01
-              MO Center=  4.3D-02,  2.1D-01,  4.8D-02, r^2= 3.1D+00
+ Vector   12  Occ=2.000000D+00  E=-3.862686D-01
+              MO Center= -8.0D-01,  7.7D-02, -3.6D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.291992   2 C  px                3     -0.224890   1 C  px        
-    27     -0.220303   6 C  px               16      0.205657   2 C  px        
-     7     -0.185251   1 C  px               31     -0.173613   6 C  px        
-    42     -0.169401  10 C  px               50      0.163592  11 H  s         
+     5      0.265861   1 C  pz                9      0.212562   1 C  pz        
+    44     -0.204455  10 C  pz               19     -0.185025   3 H  s         
+    20     -0.170069   3 H  s                48     -0.163004  10 C  pz        
+    38      0.158988   9 H  s                43     -0.152975  10 C  py        
+    21      0.151102   4 H  s                49     -0.142780  11 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.373320D-01
-              MO Center=  2.8D-02,  6.7D-01,  4.8D-02, r^2= 2.1D+00
+ Vector   13  Occ=2.000000D+00  E=-3.697960D-01
+              MO Center= -2.6D-01, -4.8D-01,  2.5D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.371660  10 C  pz               44      0.345312  10 C  pz        
-    18      0.318667   2 C  pz               14      0.307477   2 C  pz        
+     4      0.210304   1 C  py               23     -0.195477   5 H  s         
+    24     -0.183847   5 H  s                27     -0.179834   6 C  px        
+     8      0.170008   1 C  py               42      0.168001  10 C  px        
+     3     -0.150857   1 C  px                5     -0.145041   1 C  pz        
+    36     -0.140258   8 H  s                37     -0.137548   8 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.306916D-02
-              MO Center= -3.5D-02,  5.6D-01,  4.8D-02, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.624025D-01
+              MO Center=  1.9D-01,  4.5D-01, -2.0D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.617977   2 C  pz               48     -0.619651  10 C  pz        
-    20      0.405279   3 H  s                14      0.371561   2 C  pz        
-    39      0.352641   9 H  s                44     -0.327184  10 C  pz        
-     6     -0.160579   1 C  s         
+    42      0.256750  10 C  px               12     -0.231535   2 C  px        
+    46      0.214636  10 C  px                3      0.179199   1 C  px        
+    51      0.168768  12 H  s                27      0.167751   6 C  px        
+    52      0.164630  12 H  s                16     -0.144427   2 C  px        
+    50     -0.144274  11 H  s                 7      0.137684   1 C  px        
 
- Vector   18  Occ=0.000000D+00  E= 1.172118D-01
-              MO Center=  5.2D-02, -4.3D-01,  9.0D-03, r^2= 6.0D+00
+ Vector   15  Occ=2.000000D+00  E=-3.338102D-01
+              MO Center=  2.9D-01, -2.1D-01,  1.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.244673   1 C  s                30      1.180086   6 C  s         
-    24     -0.730531   5 H  s                35     -0.660048   7 H  s         
-    39     -0.635305   9 H  s                37     -0.621134   8 H  s         
-    22     -0.609172   4 H  s                45      0.593061  10 C  s         
-    20     -0.579081   3 H  s                52     -0.562841  12 H  s         
+    13      0.243919   2 C  py               43     -0.215784  10 C  py        
+     3     -0.185089   1 C  px               17      0.168247   2 C  py        
+    47     -0.166464  10 C  py               35      0.160269   7 H  s         
+     4     -0.159428   1 C  py               44      0.157544  10 C  pz        
+    28     -0.150754   6 C  py               37     -0.146539   8 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.588221D-01
-              MO Center=  4.4D-01, -2.3D-01,  1.1D-01, r^2= 5.5D+00
+ Vector   16  Occ=2.000000D+00  E=-2.410618D-01
+              MO Center=  6.0D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.938797   8 H  s                35     -0.716709   7 H  s         
-    22      0.701153   4 H  s                32     -0.702722   6 C  py        
-     8     -0.690928   1 C  py               52      0.693873  12 H  s         
-    24     -0.649416   5 H  s                39     -0.578059   9 H  s         
-    45     -0.502279  10 C  s                31     -0.487042   6 C  px        
+    33      0.331354   6 C  pz               29      0.305064   6 C  pz        
+    18      0.278094   2 C  pz               14      0.268844   2 C  pz        
+    32      0.180628   6 C  py               28      0.169573   6 C  py        
+    13      0.144529   2 C  py               17      0.142070   2 C  py        
+    39      0.132011   9 H  s                20      0.128088   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.694264D-01
-              MO Center= -3.8D-01,  6.8D-01,  1.2D-01, r^2= 5.1D+00
+ Vector   17  Occ=0.000000D+00  E= 3.659425D-02
+              MO Center=  5.2D-01, -3.5D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.156857  11 H  s                46      0.789608  10 C  px        
-    22      0.742564   4 H  s                52     -0.715656  12 H  s         
-     7      0.672192   1 C  px               35      0.482233   7 H  s         
-    31      0.411756   6 C  px               24     -0.394452   5 H  s         
-    16      0.360433   2 C  px               37     -0.358043   8 H  s         
+    33     -0.554491   6 C  pz               18      0.528638   2 C  pz        
+    14      0.324364   2 C  pz               20      0.325926   3 H  s         
+    32     -0.312279   6 C  py               17      0.303912   2 C  py        
+    39      0.298556   9 H  s                29     -0.292729   6 C  pz        
+    22     -0.216226   4 H  s                50     -0.201989  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.793522D-01
-              MO Center= -1.3D-01,  4.6D-02, -2.2D-01, r^2= 5.7D+00
+ Vector   18  Occ=0.000000D+00  E= 1.190070D-01
+              MO Center= -2.2D-01,  5.2D-02, -1.3D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.044825  10 C  s                52     -0.863338  12 H  s         
-    20      0.809341   3 H  s                39      0.741117   9 H  s         
-    22      0.683692   4 H  s                 6     -0.668257   1 C  s         
-    33      0.622205   6 C  pz               35     -0.611094   7 H  s         
-     9      0.594420   1 C  pz               24     -0.524938   5 H  s         
+     6      1.251081   1 C  s                45      1.217682  10 C  s         
+    52     -0.667949  12 H  s                22     -0.663636   4 H  s         
+    24     -0.655526   5 H  s                30      0.645728   6 C  s         
+    50     -0.637919  11 H  s                20     -0.626975   3 H  s         
+    39     -0.628583   9 H  s                37     -0.543122   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.838333D-01
-              MO Center= -1.1D-01, -8.7D-01, -1.4D-01, r^2= 5.5D+00
+ Vector   19  Occ=0.000000D+00  E= 1.570729D-01
+              MO Center= -8.3D-02,  2.1D-01, -1.3D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.736983   1 C  s                30     -1.591165   6 C  s         
-    39      1.034505   9 H  s                24     -0.910368   5 H  s         
-    20     -0.765386   3 H  s                22     -0.664963   4 H  s         
-    37      0.666918   8 H  s                35      0.528772   7 H  s         
-    33      0.357705   6 C  pz               16      0.311925   2 C  px        
+    52      0.860889  12 H  s                46     -0.800868  10 C  px        
+    24      0.749196   5 H  s                50     -0.689281  11 H  s         
+    22     -0.651789   4 H  s                39     -0.638676   9 H  s         
+    37      0.571013   8 H  s                20     -0.516057   3 H  s         
+     8      0.485505   1 C  py                7     -0.437043   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.037711D-01
-              MO Center=  8.9D-03,  2.0D-01,  9.4D-02, r^2= 6.0D+00
+ Vector   20  Occ=0.000000D+00  E= 1.679595D-01
+              MO Center=  5.1D-01, -5.6D-01,  4.4D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.388225  10 C  s                50     -0.909604  11 H  s         
-    30     -0.873526   6 C  s                 9     -0.732545   1 C  pz        
-    20     -0.702885   3 H  s                52     -0.701543  12 H  s         
-    37      0.689258   8 H  s                35      0.667924   7 H  s         
-    24      0.626976   5 H  s                33     -0.613159   6 C  pz        
+    35      1.040410   7 H  s                37     -0.889855   8 H  s         
+    32      0.680359   6 C  py               24      0.669004   5 H  s         
+     8      0.584312   1 C  py                6      0.450487   1 C  s         
+    45     -0.437202  10 C  s                52     -0.439350  12 H  s         
+    22     -0.417860   4 H  s                50      0.410752  11 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.084905D-01
-              MO Center= -1.3D-01, -9.6D-01, -1.8D-01, r^2= 4.7D+00
+ Vector   21  Occ=0.000000D+00  E= 1.836831D-01
+              MO Center= -6.7D-01,  7.1D-02, -3.1D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.107493   3 H  s                 9      0.945032   1 C  pz        
-    39     -0.945533   9 H  s                35      0.919176   7 H  s         
-    33     -0.873931   6 C  pz               24     -0.676295   5 H  s         
-    22     -0.558349   4 H  s                30     -0.489396   6 C  s         
-    37      0.479208   8 H  s                15      0.342254   2 C  s         
+     6      1.747721   1 C  s                45     -1.568070  10 C  s         
+    20     -0.836553   3 H  s                24     -0.828814   5 H  s         
+    39      0.801296   9 H  s                22     -0.758714   4 H  s         
+    50      0.723541  11 H  s                52      0.706577  12 H  s         
+     7     -0.283195   1 C  px               47     -0.249963  10 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.333904D-01
-              MO Center=  1.9D-02,  6.9D-02,  2.4D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.900732D-01
+              MO Center=  3.0D-01, -1.8D-01, -1.2D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.946014   4 H  s                32      0.949607   6 C  py        
-    37     -0.931242   8 H  s                50     -0.853238  11 H  s         
-    24     -0.803239   5 H  s                35      0.789089   7 H  s         
-     8     -0.768783   1 C  py               46     -0.654791  10 C  px        
-    52      0.650742  12 H  s                15     -0.592749   2 C  s         
+    30      1.258528   6 C  s                39      0.843817   9 H  s         
+    37     -0.811493   8 H  s                35     -0.750684   7 H  s         
+    45     -0.727614  10 C  s                20      0.616928   3 H  s         
+    22     -0.590844   4 H  s                50     -0.547480  11 H  s         
+    52      0.535328  12 H  s                48      0.522384  10 C  pz        
 
- Vector   26  Occ=0.000000D+00  E= 2.579139D-01
-              MO Center= -1.2D-01, -3.3D-01,  1.7D-02, r^2= 3.7D+00
+ Vector   23  Occ=0.000000D+00  E= 2.001889D-01
+              MO Center= -8.3D-02, -2.5D-01,  2.1D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.833492   2 C  s                 6     -1.143697   1 C  s         
-    31      1.101442   6 C  px               30     -1.030871   6 C  s         
-     7     -0.941731   1 C  px               45     -0.743009  10 C  s         
-    17     -0.682710   2 C  py                8     -0.661032   1 C  py        
-    37     -0.445782   8 H  s                47      0.401486  10 C  py        
+    30      1.302109   6 C  s                22      0.817604   4 H  s         
+    35     -0.812236   7 H  s                20     -0.790192   3 H  s         
+     9     -0.783519   1 C  pz               37     -0.673112   8 H  s         
+    45     -0.656713  10 C  s                50      0.629078  11 H  s         
+    52      0.532749  12 H  s                48     -0.518788  10 C  pz        
 
- Vector   27  Occ=0.000000D+00  E= 3.443158D-01
-              MO Center=  1.5D-01,  2.4D-01,  1.3D-02, r^2= 4.8D+00
+ Vector   24  Occ=0.000000D+00  E= 2.065721D-01
+              MO Center= -7.5D-01,  4.2D-01, -5.6D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.288428   2 C  px               46     -1.454327  10 C  px        
-    30     -1.178998   6 C  s                52      1.181130  12 H  s         
-     6      1.042566   1 C  s                50     -1.042193  11 H  s         
-    31      0.999347   6 C  px                8      0.943503   1 C  py        
-    32     -0.943174   6 C  py                7      0.855210   1 C  px        
+    39     -1.054761   9 H  s                50      1.056735  11 H  s         
+    20      0.982009   3 H  s                22     -0.827875   4 H  s         
+    48     -0.826785  10 C  pz                9      0.765143   1 C  pz        
+    47     -0.565616  10 C  py                8      0.348044   1 C  py        
+    52      0.258078  12 H  s                45     -0.248876  10 C  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.182026D-01
-              MO Center=  4.3D-02,  1.2D+00,  3.3D-02, r^2= 3.3D+00
+ Vector   25  Occ=0.000000D+00  E= 2.353065D-01
+              MO Center=  2.3D-01, -1.2D-01,  1.8D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.079357   2 C  py               45     -2.947008  10 C  s         
-    47      2.765456  10 C  py               15      2.291910   2 C  s         
-     7      0.889641   1 C  px               31     -0.804682   6 C  px        
-    37      0.581549   8 H  s                 6      0.561721   1 C  s         
-    22      0.530099   4 H  s                32     -0.391841   6 C  py        
+    24      1.037885   5 H  s                52     -1.041827  12 H  s         
+    46      0.836981  10 C  px               35     -0.776460   7 H  s         
+    37      0.716288   8 H  s                 8      0.671592   1 C  py        
+    22     -0.612255   4 H  s                50      0.558987  11 H  s         
+    45      0.516513  10 C  s                32     -0.475852   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.527379D-01
-              MO Center= -1.1D-01, -4.6D-01,  6.4D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.531915D-01
+              MO Center= -2.5D-01, -2.7D-02, -9.7D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.602960   6 C  px                8      0.585105   1 C  py        
-    27     -0.454005   6 C  px               43      0.383830  10 C  py        
-     7     -0.369527   1 C  px               21     -0.370156   4 H  s         
-     3      0.360176   1 C  px                4     -0.351899   1 C  py        
-    36     -0.335637   8 H  s                23      0.291770   5 H  s         
+    15      2.861928   2 C  s                 6     -1.121836   1 C  s         
+    45     -1.063570  10 C  s                 7     -0.989759   1 C  px        
+    47      0.949823  10 C  py               30     -0.727719   6 C  s         
+    16     -0.604448   2 C  px                8     -0.532725   1 C  py        
+    48     -0.415509  10 C  pz               18     -0.361253   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.455328D-01
+              MO Center=  2.9D-01, -1.5D-01,  1.1D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.793003   2 C  py               16      1.320098   2 C  px        
+     7      1.283599   1 C  px               32     -1.191551   6 C  py        
+    45     -1.172999  10 C  s                37      1.142511   8 H  s         
+    47      1.131673  10 C  py                6      1.116378   1 C  s         
+    35     -1.090526   7 H  s                18     -0.783483   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.332448D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.904845   6 C  s                16     -2.594889   2 C  px        
+    31     -2.420522   6 C  px               15     -2.322590   2 C  s         
+    17      1.244109   2 C  py               32      1.179393   6 C  py        
+    18     -1.165843   2 C  pz               33     -1.007173   6 C  pz        
+     8     -0.853788   1 C  py               46      0.815368  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.501545D-01
+              MO Center= -3.9D-01,  8.2D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.590186  10 C  px                8      0.563474   1 C  py        
+    42      0.457473  10 C  px                4     -0.446653   1 C  py        
+     9     -0.374426   1 C  pz               23      0.368601   5 H  s         
+    51      0.353999  12 H  s                47     -0.323403  10 C  py        
+    27     -0.310630   6 C  px               15     -0.287687   2 C  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.904253D-01
+              MO Center= -3.4D-01, -5.3D-01,  1.6D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.065560   1 C  px                3     -0.695457   1 C  px        
+    16      0.597342   2 C  px               32     -0.585548   6 C  py        
+    46     -0.453931  10 C  px               31     -0.409426   6 C  px        
+    48     -0.362011  10 C  pz                6      0.342636   1 C  s         
+    27      0.305831   6 C  px               47      0.294199  10 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.026120D-01
+              MO Center=  3.9D-01, -4.7D-02,  3.1D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.802712  10 C  py               29     -0.595511   6 C  pz        
+     9      0.566374   1 C  pz               33      0.532876   6 C  pz        
+    43     -0.446612  10 C  py               14     -0.390430   2 C  pz        
+    17      0.365171   2 C  py               16     -0.350939   2 C  px        
+    49     -0.284001  11 H  s                 5     -0.266395   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.156689D-01
+              MO Center=  1.7D-01,  2.1D-01, -3.8D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.710176  10 C  py               16      0.704187   2 C  px        
+    48      0.669710  10 C  pz                8      0.607040   1 C  py        
+    15     -0.609208   2 C  s                43      0.501892  10 C  py        
+     7      0.498260   1 C  px               44     -0.476153  10 C  pz        
+    30     -0.431950   6 C  s                18      0.424499   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.677398D-01
+              MO Center= -3.4D-01,  1.3D-01, -8.8D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.911906  10 C  pz                9     -0.793299   1 C  pz        
+     8     -0.575003   1 C  py               44     -0.566669  10 C  pz        
+    47      0.557955  10 C  py                5      0.478573   1 C  pz        
+    19     -0.346205   3 H  s                38      0.341565   9 H  s         
+     4      0.331088   1 C  py               21      0.308009   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.137519D-01
+              MO Center=  6.5D-01, -2.9D-01,  3.5D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.751134   6 C  pz               29     -0.662516   6 C  pz        
+    32      0.516200   6 C  py               17     -0.492294   2 C  py        
+    28     -0.458223   6 C  py               16      0.428212   2 C  px        
+    48     -0.401502  10 C  pz               30     -0.379271   6 C  s         
+    14      0.336352   2 C  pz                9     -0.286208   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.424776D-01
+              MO Center=  3.1D-01, -1.4D-01,  1.5D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.868437   2 C  py               16      0.722013   2 C  px        
+    47      0.690641  10 C  py               13     -0.644316   2 C  py        
+     8      0.508361   1 C  py               48     -0.505775  10 C  pz        
+    34      0.480873   7 H  s                 7      0.459008   1 C  px        
+    30     -0.398449   6 C  s                51     -0.362063  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.511318D-01
+              MO Center=  9.6D-01, -5.2D-01,  4.9D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.650528   8 H  s                 7      0.643267   1 C  px        
+    12     -0.560883   2 C  px               31      0.531850   6 C  px        
+    30      0.504476   6 C  s                34     -0.462418   7 H  s         
+    17      0.435548   2 C  py               27     -0.434227   6 C  px        
+    16      0.388388   2 C  px               46      0.368867  10 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.868740D-01
+              MO Center= -7.8D-02, -1.9D-01,  1.4D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.527624   2 C  pz               16      1.191960   2 C  px        
+    30     -1.066175   6 C  s                 9     -1.049889   1 C  pz        
+    46     -0.760491  10 C  px               45      0.742297  10 C  s         
+     6      0.637980   1 C  s                14     -0.594759   2 C  pz        
+    48     -0.477567  10 C  pz               20     -0.475031   3 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.341340D-01
+              MO Center= -1.7D-01, -2.0D-02, -8.6D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.190247   2 C  px                8      1.180500   1 C  py        
+    17     -1.064556   2 C  py               48      0.969277  10 C  pz        
+    30     -0.875377   6 C  s                46     -0.858973  10 C  px        
+     9      0.737444   1 C  pz               22     -0.712107   4 H  s         
+    47      0.703649  10 C  py               50     -0.705740  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.746906D-01
+              MO Center= -6.1D-01,  7.8D-02, -3.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.947119   2 C  px               30     -0.803859   6 C  s         
+    18      0.637750   2 C  pz               19      0.520630   3 H  s         
+     8      0.496539   1 C  py               38      0.492676   9 H  s         
+    20     -0.488192   3 H  s                17     -0.481595   2 C  py        
+    21      0.479413   4 H  s                49      0.460886  11 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.941602D-01
+              MO Center=  1.7D-01,  5.4D-03, -4.3D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.385891  10 C  px               17     -1.032376   2 C  py        
+    16     -0.877498   2 C  px               52     -0.859789  12 H  s         
+     8      0.810156   1 C  py                9     -0.774982   1 C  pz        
+     6     -0.759746   1 C  s                24      0.734272   5 H  s         
+    37     -0.700662   8 H  s                35      0.678873   7 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042279D+00
+              MO Center= -6.0D-01,  2.1D-02, -3.1D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.802596   3 H  s                18      0.696209   2 C  pz        
+    19     -0.622071   3 H  s                39      0.563809   9 H  s         
+    50     -0.560909  11 H  s                21      0.508675   4 H  s         
+    38     -0.501909   9 H  s                49      0.496744  11 H  s         
+    37     -0.486811   8 H  s                22     -0.480447   4 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.054877D+00
+              MO Center=  6.9D-01, -4.7D-01,  4.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.399825   6 C  py               35      1.246936   7 H  s         
+    37     -1.221882   8 H  s                31      0.868038   6 C  px        
+    46     -0.785486  10 C  px               22      0.736361   4 H  s         
+    28     -0.693820   6 C  py                8     -0.588073   1 C  py        
+    33     -0.548309   6 C  pz               52      0.550093  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.081547D+00
+              MO Center= -6.6D-01,  3.5D-01, -7.5D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.109645   9 H  s                20     -0.957905   3 H  s         
+    50     -0.823173  11 H  s                22      0.756607   4 H  s         
+    38     -0.717810   9 H  s                19      0.569162   3 H  s         
+     9     -0.520418   1 C  pz               48      0.515300  10 C  pz        
+    49      0.489015  11 H  s                44     -0.435211  10 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.088873D+00
+              MO Center= -3.4D-01, -2.8D-01,  2.0D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.844250   5 H  s                24     -0.649880   5 H  s         
+    51     -0.621395  12 H  s                32     -0.601936   6 C  py        
+    46      0.498245  10 C  px               31     -0.494811   6 C  px        
+    17     -0.461338   2 C  py               49      0.423180  11 H  s         
+    16     -0.416320   2 C  px               21     -0.402065   4 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.114405D+00
+              MO Center=  3.1D-01, -9.0D-02,  9.7D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.954824   5 H  s                52      0.853227  12 H  s         
+    51     -0.797757  12 H  s                23     -0.683724   5 H  s         
+    35     -0.626370   7 H  s                37     -0.593678   8 H  s         
+    31      0.576457   6 C  px               30      0.484553   6 C  s         
+     6     -0.455820   1 C  s                27     -0.385343   6 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.148128D+00
+              MO Center= -4.3D-01,  4.5D-01, -4.1D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.935440  10 C  py               52     -0.917760  12 H  s         
+    24      0.690849   5 H  s                 8      0.668015   1 C  py        
+    46      0.606555  10 C  px                6     -0.585418   1 C  s         
+    50     -0.578784  11 H  s                49      0.519728  11 H  s         
+    38      0.517106   9 H  s                39     -0.475037   9 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.164825D+00
+              MO Center=  1.2D-01, -2.6D-01,  2.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.697407   2 C  px               30     -1.635582   6 C  s         
+    31      1.416823   6 C  px               17     -1.361870   2 C  py        
+    18      1.226492   2 C  pz               45      0.784584  10 C  s         
+    35     -0.740391   7 H  s                 8      0.689556   1 C  py        
+    37     -0.678862   8 H  s                15      0.674887   2 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.427229D+00
+              MO Center=  4.9D-01, -3.3D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.315650   6 C  s                26     -1.257267   6 C  s         
+    11     -0.927173   2 C  s                15      0.887857   2 C  s         
+    16     -0.831418   2 C  px               37     -0.624086   8 H  s         
+    35     -0.596983   7 H  s                45      0.548086  10 C  s         
+     2     -0.544478   1 C  s                41     -0.537391  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.515241D+00
+              MO Center=  6.5D-01, -4.4D-01,  3.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.084155   2 C  py               32     -2.256942   6 C  py        
+    16      2.228972   2 C  px               45     -1.554709  10 C  s         
+    31     -1.420300   6 C  px               18     -1.339459   2 C  pz        
+     6      1.303813   1 C  s                33      1.024845   6 C  pz        
+     7      0.830721   1 C  px               35     -0.811032   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.749492D+00
+              MO Center=  4.4D-01, -2.5D-01,  1.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.671103   6 C  s                 6     -2.120605   1 C  s         
+    16     -1.822889   2 C  px               45     -1.781676  10 C  s         
+    15     -1.709049   2 C  s                26     -1.294173   6 C  s         
+    41      0.969018  10 C  s                 2      0.959647   1 C  s         
+    31     -0.850975   6 C  px               32      0.700809   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.907347D+00
+              MO Center=  1.0D-01, -3.2D-02,  3.4D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.038161   2 C  s                45     -2.871280  10 C  s         
+     6     -2.404811   1 C  s                30     -2.293035   6 C  s         
+    11     -1.643102   2 C  s                41      1.016105  10 C  s         
+     2      0.842442   1 C  s                31      0.613241   6 C  px        
+     7     -0.571317   1 C  px               47      0.522349  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.040265D+00
+              MO Center= -5.7D-01,  1.0D-01, -2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.196605   1 C  s                45     -3.895126  10 C  s         
+    17      2.178039   2 C  py               16      1.629770   2 C  px        
+     2     -1.542177   1 C  s                41      1.451297  10 C  s         
+    18     -0.905492   2 C  pz               32     -0.823263   6 C  py        
+     7      0.777444   1 C  px               47      0.740577  10 C  py        
 
 
  center of mass
  --------------
- x =  -0.02418364 y =   0.06831144 z =   0.10785811
+ x =   0.16347836 y =  -0.23582107 z =   0.10794661
 
  moments of inertia (a.u.)
  ------------------
-         198.756804915138          -8.516714002876          17.055155561242
-          -8.516714002876         211.569425816538           3.372680380251
-          17.055155561242           3.372680380251         383.342304860121
+         211.030665454970         -22.802528843012         -22.402017601154
+         -22.802528843012         249.724324790499          76.095868832314
+         -22.402017601154          76.095868832314         340.846896217312
 
      Multipole analysis of the density
      ---------------------------------
@@ -123451,19 +211488,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.037056      0.407394      0.407394     -0.851844
-     1   0 1 0     -0.204184     -0.497560     -0.497560      0.790937
-     1   0 0 1     -0.132467     -1.468360     -1.468360      2.804253
+     1   1 0 0     -0.158180     -2.132027     -2.132027      4.105874
+     1   0 1 0      0.046425      3.570879      3.570879     -7.095332
+     1   0 0 1     -0.121583     -1.387688     -1.387688      2.653792
 
-     2   2 0 0    -18.875767    -74.331046    -74.331046    129.786326
-     2   1 1 0      0.153854     -2.686127     -2.686127      5.526107
-     2   1 0 1     -0.074984      5.394224      5.394224    -10.863432
-     2   0 2 0    -19.405650    -69.275865    -69.275865    119.146080
-     2   0 1 1     -0.391466      1.053079      1.053079     -2.497625
-     2   0 0 2    -20.850403    -16.802526    -16.802526     12.754650
+     2   2 0 0    -19.101117    -71.385948    -71.385948    123.670779
+     2   1 1 0      0.320696     -7.023534     -7.023534     14.367765
+     2   1 0 1      0.083884     -6.808338     -6.808338     13.700560
+     2   0 2 0    -19.410545    -60.321031    -60.321031    101.231516
+     2   0 1 1     -0.655569     23.916082     23.916082    -48.487733
+     2   0 0 2    -20.484212    -31.179486    -31.179486     41.874761
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -123484,28 +211582,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.448928  -1.274971   0.310960    0.001205  -0.002579  -0.002250
-   2 C      -0.038291   0.278437   0.323135    0.001267  -0.001425   0.001302
-   3 H      -2.794465  -2.069946  -1.588810   -0.002359  -0.002986  -0.002181
-   4 H      -4.060720  -0.098307   0.816868    0.004328   0.000615  -0.001387
-   5 H      -2.317501  -2.896452   1.598241    0.000704  -0.002900  -0.002075
-   6 C       2.301608  -1.266556  -0.121382    0.000678  -0.000065   0.003917
-   7 H       2.370358  -3.010868   0.996943    0.001359   0.000231   0.006130
-   8 H       4.058997  -0.211704   0.150049    0.001745  -0.001087   0.000109
-   9 H       1.996937  -1.574199  -2.143089   -0.017074   0.019583   0.004448
-  10 C       0.102076   2.772507   0.028289    0.002368  -0.001925  -0.004697
-  11 H      -1.551081   3.972520   0.040919    0.001292  -0.003283   0.000544
-  12 H       1.946838   3.623384  -0.312877    0.004487  -0.004180  -0.003861
+   1 C      -2.258386  -1.551405   0.368359   -0.000110   0.000709  -0.001128
+   2 C       0.307592  -0.286507   0.267195   -0.000643   0.001029   0.000425
+   3 H      -2.877070  -2.073499  -1.547434   -0.000920  -0.000371  -0.000648
+   4 H      -3.692890  -0.264366   1.133806   -0.000378   0.000068  -0.001148
+   5 H      -2.200404  -3.262027   1.520822    0.000876   0.001157  -0.000988
+   6 C       2.420114  -1.314220   1.166348   -0.000251   0.000359  -0.002853
+   7 H       2.420517  -3.103630   2.156883   -0.000894   0.002117  -0.000865
+   8 H       4.222600  -0.367179   0.912793   -0.000831   0.001213  -0.002253
+   9 H       0.003609   1.558360  -3.190240    0.003076  -0.009181   0.004372
+  10 C       0.375124   2.132504  -1.234594   -0.000301   0.000523   0.001881
+  11 H      -1.060697   3.481668  -0.584835    0.000945   0.001493   0.003206
+  12 H       2.223543   3.053101  -1.151848   -0.000568   0.000885  -0.000000
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     3
- neb: final energy  -156.36135937144729     
+ neb: final energy  -156.37127901063883     
  neb: running bead                     4
 
                                  NWChem DFT Module
@@ -123515,6 +211613,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -123531,9 +211639,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -123562,7 +211670,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -123574,317 +211682,569 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    871.8
-   Time prior to 1st pass:    871.8
+   Time after variat. SCF:    139.0
+   Time prior to 1st pass:    139.0
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214458
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.940D+05 #integrals = 8.815D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1143687
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3237987742 -2.77D+02  1.29D-04  2.87D-05   872.3
- d= 0,ls=0.0,diis     2   -156.3238043971 -5.62D-06  4.93D-05  2.38D-06   872.6
- d= 0,ls=0.0,diis     3   -156.3238043480  4.91D-08  2.60D-05  2.99D-06   872.9
- d= 0,ls=0.0,diis     4   -156.3238047280 -3.80D-07  5.10D-06  1.11D-07   873.2
- d= 0,ls=0.0,diis     5   -156.3238047417 -1.37D-08  1.32D-06  3.96D-09   873.5
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3238047423 -5.94D-10  2.55D-07  1.03D-10   873.8
- d= 0,ls=0.0,diis     7   -156.3238047423 -1.68D-11  1.03D-07  9.02D-12   874.1
+ d= 0,ls=0.0,diis     1   -156.3722971696 -2.76D+02  5.44D-06  6.43D-08   139.1
+ d= 0,ls=0.0,diis     2   -156.3722971801 -1.05D-08  1.03D-06  1.03D-09   139.1
 
 
-         Total DFT energy =     -156.323804742286
-      One electron energy =     -446.982051130689
-           Coulomb energy =      194.742040619788
-    Exchange-Corr. energy =      -24.588931640596
- Nuclear repulsion energy =      120.505137409210
+         Total DFT energy =     -156.372297180084
+      One electron energy =     -444.937664035357
+           Coulomb energy =      193.737724035521
+    Exchange-Corr. energy =      -24.594071391061
+ Nuclear repulsion energy =      119.421714210813
 
- Numeric. integr. density =       32.000022139200
+ Numeric. integr. density =       31.999998891036
 
-     Total iterative time =      2.2s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009362D+01
-              MO Center=  4.7D-02,  1.5D+00, -2.4D-02, r^2= 2.9D-02
+ Vector    1  Occ=2.000000D+00  E=-1.012927D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.3D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985402  10 C  s         
+    10      0.985503   2 C  s                11      0.110032   2 C  s         
+    15     -0.095182   2 C  s                30      0.033053   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.211299D-01
-              MO Center=  1.1D-01,  4.9D-02,  2.1D-02, r^2= 1.6D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011324D+01
+              MO Center= -1.1D+00, -7.6D-01,  1.7D-01, r^2= 2.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.369078   2 C  s                30      0.255388   6 C  s         
-     6      0.193427   1 C  s                10     -0.163700   2 C  s         
-    11      0.162933   2 C  s                45      0.161572  10 C  s         
+     1      0.970168   1 C  s                40     -0.177354  10 C  s         
+     2      0.111151   1 C  s                 6     -0.094633   1 C  s         
+    45      0.025085  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.957072D-01
-              MO Center= -6.5D-01, -5.1D-01,  1.0D-01, r^2= 2.4D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011178D+01
+              MO Center=  1.5D-01,  1.1D+00, -6.3D-01, r^2= 2.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.558492   1 C  s                30     -0.302712   6 C  s         
-     1     -0.182626   1 C  s                 2      0.172639   1 C  s         
+    40      0.969943  10 C  s                 1      0.176161   1 C  s         
+    41      0.110288  10 C  s                45     -0.091191  10 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.735047D-01
-              MO Center=  3.6D-01,  4.7D-01,  1.8D-02, r^2= 2.5D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010092D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.2D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.422969  10 C  s                30      0.400712   6 C  s         
-    13     -0.197331   2 C  py               41     -0.170563  10 C  s         
-    40      0.163995  10 C  s         
+    25      0.985109   6 C  s                26      0.106468   6 C  s         
+    30     -0.081023   6 C  s                15      0.025238   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.178749D-01
-              MO Center=  2.1D-01,  2.8D-01,  6.8D-02, r^2= 3.7D+00
+ Vector    5  Occ=2.000000D+00  E=-8.039195D-01
+              MO Center=  1.2D-01, -1.3D-01,  6.0D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.477859   2 C  s                45     -0.284617  10 C  s         
-    30     -0.245416   6 C  s                43     -0.185669  10 C  py        
-     6     -0.182376   1 C  s                27     -0.164966   6 C  px        
+    15      0.333379   2 C  s                45      0.241147  10 C  s         
+     6      0.237871   1 C  s                30      0.197179   6 C  s         
+    11      0.171446   2 C  s                10     -0.162099   2 C  s         
+    26      0.112898   6 C  s                25     -0.102224   6 C  s         
+    40     -0.101105  10 C  s                41      0.100506  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.650339D-01
-              MO Center=  2.2D-01, -1.9D-01,  8.4D-03, r^2= 3.2D+00
+ Vector    6  Occ=2.000000D+00  E=-6.903798D-01
+              MO Center= -5.3D-01, -1.2D-02, -1.5D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.178508  10 C  px               29     -0.169574   6 C  pz        
-    28      0.162789   6 C  py               34     -0.155429   7 H  s         
-    12      0.154506   2 C  px        
+     6      0.493778   1 C  s                45     -0.426012  10 C  s         
+     1     -0.161796   1 C  s                 2      0.153041   1 C  s         
+    40      0.139294  10 C  s                41     -0.131189  10 C  s         
+    13     -0.100968   2 C  py               23      0.098168   5 H  s         
+    12     -0.095194   2 C  px               19      0.091801   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.456837D-01
-              MO Center= -1.3D-02,  2.2D-01,  1.2D-01, r^2= 3.5D+00
+ Vector    7  Occ=2.000000D+00  E=-6.787124D-01
+              MO Center=  4.7D-01, -1.4D-01,  1.4D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.221172  10 C  py               13      0.219417   2 C  py        
-    27      0.189640   6 C  px                3     -0.184562   1 C  px        
-    45     -0.158324  10 C  s                17      0.156791   2 C  py        
+    30      0.415501   6 C  s                45     -0.340967  10 C  s         
+     6     -0.235981   1 C  s                26      0.172382   6 C  s         
+    25     -0.163619   6 C  s                12      0.154021   2 C  px        
+    40      0.111152  10 C  s                41     -0.106488  10 C  s         
+    34      0.095898   7 H  s                36      0.093261   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.326073D-01
-              MO Center= -2.3D-01,  2.2D-02,  1.9D-02, r^2= 3.2D+00
+ Vector    8  Occ=2.000000D+00  E=-5.201900D-01
+              MO Center=  4.6D-01, -3.0D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.205812  10 C  px                5      0.181169   1 C  pz        
-    29      0.167460   6 C  pz               23      0.152726   5 H  s         
+    15      0.465621   2 C  s                30     -0.282660   6 C  s         
+     6     -0.187700   1 C  s                45     -0.187587  10 C  s         
+    27     -0.179078   6 C  px                3      0.142111   1 C  px        
+    43     -0.140121  10 C  py               11      0.138528   2 C  s         
+    10     -0.134470   2 C  s                34     -0.127064   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.928440D-01
-              MO Center= -6.9D-01, -5.2D-01, -9.2D-02, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.514598D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.4D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.292142   1 C  pz                9      0.233319   1 C  pz        
-    19     -0.208798   3 H  s                20     -0.197010   3 H  s         
-    29     -0.159799   6 C  pz        
+    28      0.225674   6 C  py                3     -0.173363   1 C  px        
+    34     -0.154900   7 H  s                13      0.149912   2 C  py        
+    32      0.144759   6 C  py               12      0.134668   2 C  px        
+    36      0.133705   8 H  s                42      0.130023  10 C  px        
+    35     -0.124118   7 H  s                27      0.121095   6 C  px        
 
- Vector   13  Occ=2.000000D+00  E=-3.734935D-01
-              MO Center= -3.5D-01,  6.4D-02,  1.9D-01, r^2= 3.9D+00
+ Vector   10  Occ=2.000000D+00  E=-4.439753D-01
+              MO Center=  1.5D-01, -1.9D-01,  1.3D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.261206   1 C  py               42      0.224405  10 C  px        
-     8      0.205462   1 C  py               23     -0.183381   5 H  s         
-    24     -0.178999   5 H  s                51      0.167295  12 H  s         
-    46      0.162661  10 C  px               52      0.162166  12 H  s         
+     4      0.197360   1 C  py               27      0.196705   6 C  px        
+    12     -0.176851   2 C  px               42     -0.176916  10 C  px        
+    23     -0.155362   5 H  s                51     -0.145007  12 H  s         
+     8      0.141446   1 C  py               46     -0.130210  10 C  px        
+    43     -0.127589  10 C  py               30      0.126438   6 C  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.563084D-01
-              MO Center=  4.6D-01, -3.5D-01,  1.2D-01, r^2= 3.1D+00
+ Vector   11  Occ=2.000000D+00  E=-4.312786D-01
+              MO Center= -5.3D-01,  2.1D-01, -3.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.211887   1 C  px               28      0.212502   6 C  py        
-    13     -0.201625   2 C  py               37      0.198994   8 H  s         
-    36      0.187317   8 H  s                32      0.170054   6 C  py        
-    43      0.163292  10 C  py                7      0.160848   1 C  px        
-    27      0.158757   6 C  px               35     -0.151125   7 H  s         
+    44      0.214340  10 C  pz                5      0.199399   1 C  pz        
+    48      0.157702  10 C  pz               38     -0.151762   9 H  s         
+     9      0.146081   1 C  pz               39     -0.138397   9 H  s         
+    19     -0.136264   3 H  s                43      0.133465  10 C  py        
+     4      0.132768   1 C  py               14      0.131523   2 C  pz        
 
- Vector   15  Occ=2.000000D+00  E=-3.239975D-01
-              MO Center=  1.9D-01,  6.3D-02,  2.8D-02, r^2= 2.9D+00
+ Vector   12  Occ=2.000000D+00  E=-3.849438D-01
+              MO Center= -7.4D-01,  1.7D-01, -4.0D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.270397   2 C  px               16      0.204258   2 C  px        
-    27     -0.188497   6 C  px               28      0.177320   6 C  py        
-     3     -0.174372   1 C  px               29      0.162183   6 C  pz        
-    50      0.152936  11 H  s         
+     5      0.253084   1 C  pz               44     -0.219427  10 C  pz        
+     9      0.202436   1 C  pz               19     -0.176437   3 H  s         
+    48     -0.174579  10 C  pz               38      0.168863   9 H  s         
+    20     -0.160998   3 H  s                43     -0.155644  10 C  py        
+    21      0.150957   4 H  s                39      0.151369   9 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.242715D-01
-              MO Center=  1.2D-01,  6.6D-01, -8.1D-03, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.693185D-01
+              MO Center= -1.3D-01, -3.0D-01,  1.7D-01, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.376615  10 C  pz               44      0.343513  10 C  pz        
-    18      0.315354   2 C  pz               14      0.282568   2 C  pz        
-    33     -0.176038   6 C  pz               29     -0.171410   6 C  pz        
-    39      0.151471   9 H  s         
+    42      0.209458  10 C  px                4      0.208389   1 C  py        
+    23     -0.187651   5 H  s                24     -0.177384   5 H  s         
+     8      0.166373   1 C  py               46      0.162562  10 C  px        
+    27     -0.149214   6 C  px               51      0.149528  12 H  s         
+    52      0.140927  12 H  s                 5     -0.138198   1 C  pz        
 
- Vector   17  Occ=0.000000D+00  E= 3.000669D-02
-              MO Center= -7.8D-02,  5.4D-01,  1.6D-02, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.644703D-01
+              MO Center=  7.9D-02,  2.5D-01, -1.2D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.657583   2 C  pz               48     -0.593700  10 C  pz        
-    20      0.449076   3 H  s                39      0.385879   9 H  s         
-    14      0.375394   2 C  pz               44     -0.307332  10 C  pz        
-     6     -0.211761   1 C  s                 9      0.161554   1 C  pz        
-    37     -0.159127   8 H  s         
+    12      0.233268   2 C  px               42     -0.223830  10 C  px        
+     3     -0.191117   1 C  px               27     -0.188689   6 C  px        
+    46     -0.188693  10 C  px                7     -0.146908   1 C  px        
+    16      0.145968   2 C  px               51     -0.141101  12 H  s         
+    50      0.138218  11 H  s                52     -0.135409  12 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.071412D-01
-              MO Center=  3.3D-01, -6.0D-01, -1.4D-01, r^2= 5.0D+00
+ Vector   15  Occ=2.000000D+00  E=-3.339087D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.188544   6 C  s                 6      0.995247   1 C  s         
-    39     -0.878282   9 H  s                35     -0.705995   7 H  s         
-    24     -0.690389   5 H  s                20     -0.477260   3 H  s         
-    45      0.453035  10 C  s                52     -0.445363  12 H  s         
-    15      0.423476   2 C  s                37     -0.423323   8 H  s         
+    13      0.234013   2 C  py               43     -0.214176  10 C  py        
+     3     -0.194903   1 C  px               47     -0.166296  10 C  py        
+    17      0.161152   2 C  py                4     -0.157692   1 C  py        
+    35      0.156038   7 H  s                37     -0.151493   8 H  s         
+     7     -0.149472   1 C  px               12      0.148631   2 C  px        
 
- Vector   19  Occ=0.000000D+00  E= 1.495975D-01
-              MO Center=  2.7D-01,  1.4D-01,  1.2D-02, r^2= 5.5D+00
+ Vector   16  Occ=2.000000D+00  E=-2.412472D-01
+              MO Center=  6.0D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.949550   4 H  s                37      0.873759   8 H  s         
-     6     -0.820726   1 C  s                39     -0.751739   9 H  s         
-    52      0.667294  12 H  s                45     -0.589318  10 C  s         
-    31     -0.481220   6 C  px               33     -0.483215   6 C  pz        
-    32     -0.476009   6 C  py               47     -0.446905  10 C  py        
+    33      0.332579   6 C  pz               29      0.306127   6 C  pz        
+    18      0.274342   2 C  pz               14      0.265369   2 C  pz        
+    32      0.177739   6 C  py               28      0.166232   6 C  py        
+    13      0.151270   2 C  py               17      0.147576   2 C  py        
+    39      0.130698   9 H  s                20      0.128514   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.657801D-01
-              MO Center=  3.0D-01,  1.1D-01,  3.5D-02, r^2= 5.4D+00
+ Vector   17  Occ=0.000000D+00  E= 3.569499D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.980090  11 H  s                35      0.910628   7 H  s         
-    39     -0.684866   9 H  s                33     -0.656329   6 C  pz        
-    37     -0.645396   8 H  s                46      0.612515  10 C  px        
-    32      0.557911   6 C  py               52     -0.485868  12 H  s         
-     7      0.421252   1 C  px               31      0.342984   6 C  px        
+    33     -0.556357   6 C  pz               18      0.522403   2 C  pz        
+    14      0.322141   2 C  pz               17      0.309083   2 C  py        
+    20      0.308599   3 H  s                32     -0.305265   6 C  py        
+    39      0.302287   9 H  s                29     -0.294951   6 C  pz        
+    22     -0.222018   4 H  s                50     -0.206366  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.711981D-01
-              MO Center= -3.9D-01, -1.0D-01,  8.0D-02, r^2= 5.4D+00
+ Vector   18  Occ=0.000000D+00  E= 1.197109D-01
+              MO Center= -2.1D-01,  5.2D-02, -1.2D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.991412   5 H  s                52      0.908172  12 H  s         
-    22     -0.846260   4 H  s                30      0.674003   6 C  s         
-    39     -0.667960   9 H  s                 7     -0.643409   1 C  px        
-     8      0.529499   1 C  py               46     -0.531736  10 C  px        
-    45     -0.511766  10 C  s                 9     -0.428832   1 C  pz        
+     6      1.255171   1 C  s                45      1.223449  10 C  s         
+    52     -0.683627  12 H  s                24     -0.664045   5 H  s         
+    22     -0.659087   4 H  s                30      0.648240   6 C  s         
+    50     -0.640025  11 H  s                20     -0.627708   3 H  s         
+    39     -0.615874   9 H  s                37     -0.545123   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.792317D-01
-              MO Center= -5.8D-01, -5.9D-01, -7.1D-02, r^2= 5.8D+00
+ Vector   19  Occ=0.000000D+00  E= 1.581681D-01
+              MO Center= -1.1D-01,  2.3D-01, -1.3D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.849392   1 C  s                20     -1.104101   3 H  s         
-    24     -0.959122   5 H  s                30     -0.947456   6 C  s         
-    45     -0.649576  10 C  s                37      0.528446   8 H  s         
-    35      0.509819   7 H  s                52      0.504602  12 H  s         
-    22     -0.465110   4 H  s                50      0.466999  11 H  s         
+    52     -0.862444  12 H  s                46      0.806864  10 C  px        
+    24     -0.733015   5 H  s                50      0.704850  11 H  s         
+    22      0.674489   4 H  s                39      0.630261   9 H  s         
+    37     -0.580021   8 H  s                20      0.530086   3 H  s         
+     8     -0.488757   1 C  py                7      0.447523   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.004398D-01
-              MO Center=  9.1D-01,  2.6D-01,  1.7D-01, r^2= 5.5D+00
+ Vector   20  Occ=0.000000D+00  E= 1.672302D-01
+              MO Center=  4.7D-01, -5.7D-01,  4.2D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.448880   6 C  s                45     -1.269353  10 C  s         
-    37     -1.083819   8 H  s                35     -0.907327   7 H  s         
-    50      0.908872  11 H  s                52      0.725878  12 H  s         
-    33      0.668084   6 C  pz               15     -0.444708   2 C  s         
-    17      0.400165   2 C  py               39      0.391397   9 H  s         
+    35      1.050834   7 H  s                37     -0.860346   8 H  s         
+    32      0.676979   6 C  py               24      0.626619   5 H  s         
+     8      0.558072   1 C  py                6      0.523865   1 C  s         
+    45     -0.517364  10 C  s                22     -0.440761   4 H  s         
+    50      0.415358  11 H  s                52     -0.394529  12 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.092583D-01
-              MO Center= -1.1D+00, -4.7D-01, -1.8D-01, r^2= 4.3D+00
+ Vector   21  Occ=0.000000D+00  E= 1.836606D-01
+              MO Center= -6.2D-01,  4.2D-02, -3.0D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.320510   3 H  s                 9      1.174569   1 C  pz        
-    22     -0.931275   4 H  s                45     -0.797440  10 C  s         
-    24     -0.643353   5 H  s                39     -0.526095   9 H  s         
-    15      0.474900   2 C  s                50      0.469661  11 H  s         
-    18     -0.405485   2 C  pz               35      0.392980   7 H  s         
+     6      1.712701   1 C  s                45     -1.562744  10 C  s         
+    24     -0.885137   5 H  s                20     -0.827290   3 H  s         
+    39      0.795613   9 H  s                52      0.724616  12 H  s         
+    50      0.710485  11 H  s                22     -0.697014   4 H  s         
+    37      0.284125   8 H  s                 7     -0.281349   1 C  px        
 
- Vector   25  Occ=0.000000D+00  E= 2.350857D-01
-              MO Center= -7.3D-02,  4.5D-02,  2.3D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.899271D-01
+              MO Center=  4.7D-01, -2.5D-01, -4.9D-02, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50     -0.981116  11 H  s                32      0.963697   6 C  py        
-    35      0.922396   7 H  s                24     -0.880051   5 H  s         
-    22      0.832687   4 H  s                 8     -0.742538   1 C  py        
-    37     -0.725026   8 H  s                46     -0.692883  10 C  px        
-    52      0.608909  12 H  s                30      0.564461   6 C  s         
+    30      1.367369   6 C  s                37     -0.865507   8 H  s         
+    35     -0.819624   7 H  s                39      0.806941   9 H  s         
+    45     -0.808930  10 C  s                52      0.575040  12 H  s         
+    20      0.560480   3 H  s                22     -0.542961   4 H  s         
+    24      0.516141   5 H  s                 6     -0.472616   1 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.569231D-01
-              MO Center= -2.1D-01, -3.4D-01,  8.6D-02, r^2= 3.7D+00
+ Vector   23  Occ=0.000000D+00  E= 2.004422D-01
+              MO Center= -3.3D-01, -3.0D-01,  1.6D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.785069   2 C  s                 6     -1.191233   1 C  s         
-    31      1.103560   6 C  px                7     -0.929202   1 C  px        
-    30     -0.921858   6 C  s                 8     -0.720404   1 C  py        
-    45     -0.691804  10 C  s                17     -0.680925   2 C  py        
-    37     -0.513463   8 H  s                47      0.414355  10 C  py        
+    30      1.179928   6 C  s                20     -0.906932   3 H  s         
+    22      0.884420   4 H  s                 9     -0.870101   1 C  pz        
+    35     -0.746262   7 H  s                50      0.615974  11 H  s         
+    37     -0.588010   8 H  s                45     -0.544713  10 C  s         
+    48     -0.508441  10 C  pz               24      0.463029   5 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.382792D-01
-              MO Center=  2.0D-01,  3.0D-01,  3.4D-03, r^2= 4.7D+00
+ Vector   24  Occ=0.000000D+00  E= 2.055071D-01
+              MO Center= -6.8D-01,  5.3D-01, -5.7D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.218644   2 C  px               46     -1.442475  10 C  px        
-    30     -1.246270   6 C  s                52      1.194653  12 H  s         
-    31      1.054906   6 C  px               50     -1.032827  11 H  s         
-     6      0.997207   1 C  s                 8      0.909692   1 C  py        
-    32     -0.899339   6 C  py                7      0.786809   1 C  px        
+    50     -1.103870  11 H  s                39      1.076923   9 H  s         
+    20     -0.895253   3 H  s                48      0.845716  10 C  pz        
+    22      0.807494   4 H  s                 9     -0.693513   1 C  pz        
+    47      0.599225  10 C  py                8     -0.361076   1 C  py        
+    30     -0.286281   6 C  s                52     -0.254992  12 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.050314D-01
-              MO Center=  4.4D-02,  1.1D+00,  1.0D-02, r^2= 3.3D+00
+ Vector   25  Occ=0.000000D+00  E= 2.350308D-01
+              MO Center=  2.4D-01, -6.4D-02,  1.4D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.990237   2 C  py               45     -2.927711  10 C  s         
-    47      2.651382  10 C  py               15      2.287606   2 C  s         
-     7      0.849224   1 C  px               31     -0.737514   6 C  px        
-     6      0.558694   1 C  s                37      0.553122   8 H  s         
-    48     -0.523427  10 C  pz               22      0.434944   4 H  s         
+    52     -1.071222  12 H  s                24      1.013560   5 H  s         
+    46      0.855300  10 C  px               37      0.746625   8 H  s         
+    35     -0.724472   7 H  s                 8      0.658793   1 C  py        
+    22     -0.619147   4 H  s                50      0.547546  11 H  s         
+    32     -0.469760   6 C  py                7     -0.451449   1 C  px        
 
- Vector   29  Occ=0.000000D+00  E= 6.493245D-01
-              MO Center= -6.0D-02, -5.7D-01,  4.4D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.509073D-01
+              MO Center= -2.5D-01, -1.6D-02, -9.5D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.694999   6 C  px                8      0.584514   1 C  py        
-    27     -0.445920   6 C  px                7     -0.426583   1 C  px        
-     3      0.419214   1 C  px               21     -0.350785   4 H  s         
-    43      0.343918  10 C  py               36     -0.334131   8 H  s         
-    15      0.329924   2 C  s                 4     -0.308430   1 C  py        
+    15      2.853378   2 C  s                 6     -1.136315   1 C  s         
+    45     -1.042102  10 C  s                 7     -0.971447   1 C  px        
+    47      0.922046  10 C  py               30     -0.712201   6 C  s         
+    16     -0.601528   2 C  px                8     -0.545055   1 C  py        
+    48     -0.467929  10 C  pz               18     -0.353768   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.453306D-01
+              MO Center=  2.7D-01, -1.7D-01,  1.1D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.795686   2 C  py                7      1.291795   1 C  px        
+    16      1.287140   2 C  px               32     -1.166394   6 C  py        
+    37      1.131969   8 H  s                45     -1.132096  10 C  s         
+    47      1.121646  10 C  py                6      1.115348   1 C  s         
+    35     -1.084872   7 H  s                18     -0.790643   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.337884D-01
+              MO Center=  1.0D+00, -5.9D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.882349   6 C  s                16     -2.593721   2 C  px        
+    31     -2.405178   6 C  px               15     -2.322272   2 C  s         
+    17      1.217880   2 C  py               32      1.192793   6 C  py        
+    18     -1.181039   2 C  pz               33     -1.041616   6 C  pz        
+     8     -0.854907   1 C  py               46      0.812636  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.496346D-01
+              MO Center= -3.8D-01,  7.6D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.597396  10 C  px                8      0.560214   1 C  py        
+    42      0.458590  10 C  px                4     -0.442155   1 C  py        
+     9     -0.377447   1 C  pz               23      0.370544   5 H  s         
+    51      0.353315  12 H  s                27     -0.314999   6 C  px        
+    47     -0.296638  10 C  py                5      0.273810   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.906620D-01
+              MO Center= -2.6D-01, -4.4D-01,  1.3D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.034977   1 C  px                3     -0.671840   1 C  px        
+    32     -0.607497   6 C  py               16      0.527510   2 C  px        
+    46     -0.454349  10 C  px               31     -0.409510   6 C  px        
+    47      0.404402  10 C  py               48     -0.370235  10 C  pz        
+     6      0.313268   1 C  s                34     -0.304663   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.009035D-01
+              MO Center=  3.4D-01, -8.7D-02,  3.8D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.758217  10 C  py               29     -0.584996   6 C  pz        
+     9      0.564288   1 C  pz               33      0.503209   6 C  pz        
+    43     -0.429872  10 C  py               16     -0.405088   2 C  px        
+    14     -0.394228   2 C  pz               17      0.335807   2 C  py        
+    15      0.277426   2 C  s                49     -0.272808  11 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.134070D-01
+              MO Center=  1.4D-01,  2.0D-01, -3.4D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.721769  10 C  py               16      0.707708   2 C  px        
+    48      0.681590  10 C  pz               15     -0.646394   2 C  s         
+     8      0.607684   1 C  py                7      0.515896   1 C  px        
+    43      0.496238  10 C  py               44     -0.466217  10 C  pz        
+    18      0.438568   2 C  pz               30     -0.431458   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.678676D-01
+              MO Center= -3.7D-01,  1.2D-01, -8.7D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.896166  10 C  pz                9      0.839566   1 C  pz        
+     8      0.565354   1 C  py               44      0.548046  10 C  pz        
+    47     -0.512010  10 C  py                5     -0.496584   1 C  pz        
+    19      0.345791   3 H  s                38     -0.344483   9 H  s         
+     4     -0.338026   1 C  py               21     -0.303904   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.120707D-01
+              MO Center=  6.8D-01, -3.4D-01,  3.8D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.791834   6 C  pz               29     -0.698368   6 C  pz        
+    32      0.499848   6 C  py               28     -0.445035   6 C  py        
+    17     -0.418051   2 C  py               16      0.363617   2 C  px        
+    14      0.346789   2 C  pz               48     -0.339962  10 C  pz        
+    18     -0.288644   2 C  pz               30     -0.285957   6 C  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.411482D-01
+              MO Center=  1.8D-01, -1.7D-01,  1.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.984502   2 C  py               47      0.755056  10 C  py        
+    13     -0.647430   2 C  py               16      0.630635   2 C  px        
+     7      0.581051   1 C  px               48     -0.510366  10 C  pz        
+     8      0.480680   1 C  py               34      0.455749   7 H  s         
+    23      0.365667   5 H  s                18     -0.354817   2 C  pz        
+
+ Vector   36  Occ=0.000000D+00  E= 8.506860D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.662564   8 H  s                31     -0.602649   6 C  px        
+     7     -0.596597   1 C  px               12      0.532453   2 C  px        
+    34      0.511352   7 H  s                30     -0.508615   6 C  s         
+    27      0.454796   6 C  px               46     -0.361408  10 C  px        
+    16     -0.341257   2 C  px               17     -0.325363   2 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.921533D-01
+              MO Center= -6.6D-02, -6.8D-02,  7.4D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.483547   2 C  pz               16      1.329339   2 C  px        
+    30     -1.151314   6 C  s                 9     -1.055443   1 C  pz        
+    46     -0.805120  10 C  px               45      0.721293  10 C  s         
+     6      0.688995   1 C  s                48     -0.633780  10 C  pz        
+    14     -0.556299   2 C  pz               24      0.495508   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.351737D-01
+              MO Center= -1.6D-01, -7.4D-03, -9.9D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.178970   2 C  px                8      1.147982   1 C  py        
+    17     -1.020026   2 C  py               48      0.954848  10 C  pz        
+    46     -0.883735  10 C  px               30     -0.847107   6 C  s         
+     9      0.757221   1 C  pz               22     -0.706618   4 H  s         
+    50     -0.708766  11 H  s                47      0.700223  10 C  py        
+
+ Vector   39  Occ=0.000000D+00  E= 9.736342D-01
+              MO Center= -5.7D-01,  1.3D-01, -3.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.962855   2 C  px               30     -0.794655   6 C  s         
+    18      0.590917   2 C  pz               19      0.504678   3 H  s         
+    38      0.497670   9 H  s                 8      0.485710   1 C  py        
+    21      0.480836   4 H  s                46     -0.473850  10 C  px        
+    17     -0.471480   2 C  py               49      0.472414  11 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.944839D-01
+              MO Center=  1.4D-01, -7.2D-02, -8.5D-03, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.339065  10 C  px               17     -1.042897   2 C  py        
+     8      0.860235   1 C  py               16     -0.821700   2 C  px        
+    52     -0.818030  12 H  s                 9     -0.771028   1 C  pz        
+    24      0.759720   5 H  s                 6     -0.733201   1 C  s         
+    35      0.698697   7 H  s                37     -0.701326   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042334D+00
+              MO Center= -5.8D-01,  1.1D-01, -3.6D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.761838   3 H  s                18      0.693383   2 C  pz        
+    39      0.613022   9 H  s                19     -0.598105   3 H  s         
+    50     -0.595063  11 H  s                38     -0.544929   9 H  s         
+    49      0.510853  11 H  s                21      0.502831   4 H  s         
+    22     -0.475886   4 H  s                37     -0.437551   8 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.053881D+00
+              MO Center=  7.3D-01, -4.8D-01,  4.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.411409   6 C  py               35      1.264314   7 H  s         
+    37     -1.216414   8 H  s                31      0.850944   6 C  px        
+    46     -0.776284  10 C  px               22      0.700424   4 H  s         
+    28     -0.702875   6 C  py                8     -0.583597   1 C  py        
+    33     -0.552185   6 C  pz               52      0.543137  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.079191D+00
+              MO Center= -7.9D-01,  2.9D-01, -7.2D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.066836   9 H  s                20      1.003651   3 H  s         
+    50      0.848329  11 H  s                22     -0.806137   4 H  s         
+    38      0.682131   9 H  s                19     -0.607317   3 H  s         
+     9      0.554031   1 C  pz               48     -0.523112  10 C  pz        
+    49     -0.494910  11 H  s                21      0.463901   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.088734D+00
+              MO Center= -2.6D-01, -2.6D-01,  1.8D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.841147   5 H  s                24     -0.651372   5 H  s         
+    51     -0.650951  12 H  s                32     -0.620419   6 C  py        
+    31     -0.503707   6 C  px               46      0.478709  10 C  px        
+    17     -0.464218   2 C  py               52      0.417690  12 H  s         
+     7     -0.414160   1 C  px               16     -0.415388   2 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.112688D+00
+              MO Center=  3.9D-01, -6.1D-02,  1.0D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.915622   5 H  s                52      0.908461  12 H  s         
+    51     -0.810332  12 H  s                23     -0.675686   5 H  s         
+    31      0.642401   6 C  px               37     -0.642393   8 H  s         
+    35     -0.621319   7 H  s                30      0.432466   6 C  s         
+     6     -0.416992   1 C  s                27     -0.406829   6 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.147817D+00
+              MO Center= -5.9D-01,  3.9D-01, -4.0D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.884854  12 H  s                47      0.856781  10 C  py        
+     8      0.752474   1 C  py               24      0.727190   5 H  s         
+    46      0.608193  10 C  px               50     -0.556609  11 H  s         
+     6     -0.549715   1 C  s                45      0.550263  10 C  s         
+    49      0.511656  11 H  s                21     -0.486130   4 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.166577D+00
+              MO Center=  1.7D-01, -2.1D-01,  2.0D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.725472   2 C  px               30     -1.655766   6 C  s         
+    31      1.400573   6 C  px               17     -1.376847   2 C  py        
+    18      1.269158   2 C  pz               35     -0.722030   7 H  s         
+    45      0.721742  10 C  s                15      0.701490   2 C  s         
+    37     -0.696912   8 H  s                32     -0.672374   6 C  py        
+
+ Vector   48  Occ=0.000000D+00  E= 1.425782D+00
+              MO Center=  4.9D-01, -3.3D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.303561   6 C  s                26     -1.253712   6 C  s         
+    11     -0.928217   2 C  s                15      0.896091   2 C  s         
+    16     -0.819147   2 C  px               37     -0.622630   8 H  s         
+    35     -0.595054   7 H  s                 2     -0.540653   1 C  s         
+    41     -0.541865  10 C  s                45      0.542543  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.511490D+00
+              MO Center=  6.4D-01, -4.3D-01,  3.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.082361   2 C  py               32     -2.236300   6 C  py        
+    16      2.210276   2 C  px               45     -1.500094  10 C  s         
+    31     -1.399336   6 C  px               18     -1.331176   2 C  pz        
+     6      1.315799   1 C  s                33      1.000129   6 C  pz        
+     7      0.837529   1 C  px               35     -0.792397   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.745742D+00
+              MO Center=  4.5D-01, -2.5D-01,  1.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.696237   6 C  s                 6     -2.044013   1 C  s         
+    45     -1.810843  10 C  s                16     -1.791232   2 C  px        
+    15     -1.754471   2 C  s                26     -1.301450   6 C  s         
+    41      0.968115  10 C  s                 2      0.938868   1 C  s         
+    31     -0.869732   6 C  px               11      0.705523   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.909061D+00
+              MO Center=  6.8D-02, -5.2D-02,  3.3D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.974232   2 C  s                45     -2.810762  10 C  s         
+     6     -2.520624   1 C  s                30     -2.219174   6 C  s         
+    11     -1.633708   2 C  s                41      0.995601  10 C  s         
+     2      0.889614   1 C  s                 7     -0.586338   1 C  px        
+    31      0.580686   6 C  px               26      0.489892   6 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.036085D+00
+              MO Center= -5.5D-01,  1.2D-01, -2.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.144220   1 C  s                45     -3.920789  10 C  s         
+    17      2.168420   2 C  py               16      1.613680   2 C  px        
+     2     -1.530890   1 C  s                41      1.458845  10 C  s         
+    18     -0.924156   2 C  pz               32     -0.843308   6 C  py        
+     7      0.763239   1 C  px               47      0.717265  10 C  py        
 
 
  center of mass
  --------------
- x =  -0.03273330 y =   0.09433212 z =   0.12483683
+ x =   0.16331542 y =  -0.23448756 z =   0.10471864
 
  moments of inertia (a.u.)
  ------------------
-         196.292827231298         -11.478405113653          13.926755707681
-         -11.478405113653         210.017733418142           8.507806051396
-          13.926755707681           8.507806051396         379.521468917157
+         213.193968803659         -22.453922849054         -22.920033548930
+         -22.453922849054         250.711779051915          77.445840701443
+         -22.920033548930          77.445840701443         341.655477459613
 
      Multipole analysis of the density
      ---------------------------------
@@ -123893,19 +212253,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.080125      0.592650      0.592650     -1.265425
-     1   0 1 0     -0.209777     -1.036738     -1.036738      1.863700
-     1   0 0 1     -0.100189     -1.727732     -1.727732      3.355276
+     1   1 0 0     -0.156265     -2.126963     -2.126963      4.097661
+     1   0 1 0      0.050018      3.532570      3.532570     -7.015122
+     1   0 0 1     -0.125385     -1.334039     -1.334039      2.542694
 
-     2   2 0 0    -18.976698    -73.690058    -73.690058    128.403417
-     2   1 1 0      0.332560     -3.757239     -3.757239      7.847038
-     2   1 0 1      0.177036      4.423425      4.423425     -8.669815
-     2   0 2 0    -19.716449    -68.531570    -68.531570    117.346691
-     2   0 1 1     -0.677636      2.548299      2.548299     -5.774233
-     2   0 0 2    -20.972311    -16.802566    -16.802566     12.632820
+     2   2 0 0    -19.090653    -71.347630    -71.347630    123.604607
+     2   1 1 0      0.277049     -6.907209     -6.907209     14.091467
+     2   1 0 1      0.112959     -6.963966     -6.963966     14.040891
+     2   0 2 0    -19.379282    -60.658251    -60.658251    101.937219
+     2   0 1 1     -0.734015     24.329476     24.329476    -49.392967
+     2   0 0 2    -20.467914    -31.531011    -31.531011     42.594107
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -123926,28 +212347,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.442343  -1.287551   0.311710    0.002262  -0.004538  -0.005190
-   2 C      -0.048559   0.299381   0.394963    0.007626  -0.009721  -0.013692
-   3 H      -2.895627  -1.938505  -1.623822   -0.004838  -0.004366  -0.003381
-   4 H      -4.002577  -0.131703   0.981009    0.007791   0.001589  -0.001629
-   5 H      -2.263502  -2.998603   1.470701    0.000897  -0.003471  -0.002311
-   6 C       2.307726  -1.216383  -0.054468    0.006795  -0.008720   0.012581
-   7 H       2.351737  -3.060521   0.941578    0.003947  -0.004755   0.021916
-   8 H       4.074440  -0.201673   0.302778    0.003839  -0.001891   0.000505
-   9 H       1.647888  -0.829616  -2.055881   -0.043395   0.050559   0.005999
-  10 C       0.089142   2.777405  -0.044593    0.004642  -0.003775  -0.016765
-  11 H      -1.559947   3.960115   0.033779    0.004308  -0.006767   0.005046
-  12 H       1.946365   3.627090  -0.340539    0.006127  -0.004143  -0.003079
+   1 C      -2.256810  -1.551783   0.369757   -0.000093   0.000553  -0.000155
+   2 C       0.310840  -0.291273   0.254859   -0.000617   0.000541   0.001032
+   3 H      -2.863175  -2.057059  -1.551388    0.000527   0.000464  -0.000145
+   4 H      -3.690330  -0.263548   1.137021   -0.000737  -0.000033  -0.000925
+   5 H      -2.212928  -3.269045   1.515827    0.000145   0.000556  -0.000557
+   6 C       2.417346  -1.317081   1.181301   -0.000400   0.000160  -0.000610
+   7 H       2.434185  -3.120248   2.155499    0.000867   0.000228  -0.000818
+   8 H       4.226032  -0.380671   0.935641   -0.000773   0.000418  -0.001701
+   9 H      -0.014928   1.656661  -3.229019    0.001429  -0.004193   0.002243
+  10 C       0.372924   2.139489  -1.250201   -0.000247  -0.000045   0.001197
+  11 H      -1.067736   3.484670  -0.606143    0.000549   0.001036   0.000394
+  12 H       2.220740   3.058004  -1.149044   -0.000650   0.000317   0.000047
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     4
- neb: final energy  -156.32380474228646     
+ neb: final energy  -156.37229718008427     
  neb: running bead                     5
 
                                  NWChem DFT Module
@@ -123957,6 +212378,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -123973,9 +212404,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -124004,7 +212435,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -124016,316 +212447,570 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    874.7
-   Time prior to 1st pass:    874.7
+   Time after variat. SCF:    139.3
+   Time prior to 1st pass:    139.4
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214458
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.944D+05 #integrals = 8.821D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1143687
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2317119394 -2.77D+02  1.59D-04  2.45D-05   875.3
- d= 0,ls=0.0,diis     2   -156.2317174176 -5.48D-06  4.46D-05  1.15D-06   875.7
- d= 0,ls=0.0,diis     3   -156.2317172316  1.86D-07  2.91D-05  2.69D-06   876.0
- d= 0,ls=0.0,diis     4   -156.2317175849 -3.53D-07  7.93D-06  1.51D-07   876.3
- d= 0,ls=0.0,diis     5   -156.2317176049 -2.00D-08  2.20D-06  1.05D-08   876.6
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2317176064 -1.53D-09  5.56D-07  5.00D-10   876.9
- d= 0,ls=0.0,diis     7   -156.2317176065 -7.76D-11  3.05D-07  4.62D-11   877.1
+ d= 0,ls=0.0,diis     1   -156.3726584467 -2.76D+02  3.46D-06  2.95D-08   139.4
+ d= 0,ls=0.0,diis     2   -156.3726584527 -5.98D-09  1.06D-06  1.03D-09   139.4
 
 
-         Total DFT energy =     -156.231717606511
-      One electron energy =     -446.305668213502
-           Coulomb energy =      194.306891796142
-    Exchange-Corr. energy =      -24.529263828850
- Nuclear repulsion energy =      120.296322639698
+         Total DFT energy =     -156.372658452689
+      One electron energy =     -444.651304569037
+           Coulomb energy =      193.591637533831
+    Exchange-Corr. energy =      -24.590088362095
+ Nuclear repulsion energy =      119.277096944612
 
- Numeric. integr. density =       31.999984249711
+ Numeric. integr. density =       31.999994793209
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009044D+01
-              MO Center=  4.8D-02,  1.5D+00, -1.1D-01, r^2= 2.9D-02
+ Vector    1  Occ=2.000000D+00  E=-1.013005D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.2D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985555  10 C  s         
+    10      0.985530   2 C  s                11      0.109969   2 C  s         
+    15     -0.094840   2 C  s                30      0.032897   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.429370D-01
-              MO Center=  1.2D-01,  5.6D-02, -3.5D-02, r^2= 1.5D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011314D+01
+              MO Center= -1.1D+00, -6.3D-01,  1.1D-01, r^2= 6.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.450100   2 C  s                30      0.187731   6 C  s         
-    10     -0.173438   2 C  s                 6      0.167588   1 C  s         
-    11      0.163730   2 C  s         
+     1      0.936429   1 C  s                40     -0.309967  10 C  s         
+     2      0.107597   1 C  s                 6     -0.092359   1 C  s         
+    41     -0.037534  10 C  s                45      0.037237  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.035161D-01
-              MO Center= -8.0D-01, -4.7D-01,  1.1D-01, r^2= 2.2D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011227D+01
+              MO Center=  5.8D-02,  9.4D-01, -5.9D-01, r^2= 6.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.574628   1 C  s                30     -0.203318   6 C  s         
-     1     -0.188585   1 C  s                 2      0.178730   1 C  s         
+    40      0.936036  10 C  s                 1      0.308840   1 C  s         
+    41      0.106058  10 C  s                45     -0.086676  10 C  s         
+     2      0.033092   1 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.661733D-01
-              MO Center=  4.3D-01,  4.1D-01,  5.4D-02, r^2= 2.4D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010160D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.413002  10 C  s                30      0.403984   6 C  s         
-    13     -0.200903   2 C  py               41     -0.161906  10 C  s         
-    40      0.158056  10 C  s         
+    25      0.985093   6 C  s                26      0.106429   6 C  s         
+    30     -0.080851   6 C  s                15      0.025123   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.307250D-01
-              MO Center=  4.8D-01,  1.2D-01,  8.0D-02, r^2= 3.6D+00
+ Vector    5  Occ=2.000000D+00  E=-8.030712D-01
+              MO Center=  1.1D-01, -1.3D-01,  5.9D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.460508   2 C  s                30     -0.327416   6 C  s         
-    45     -0.301451  10 C  s                 6     -0.164029   1 C  s         
-    27     -0.159939   6 C  px        
+    15      0.333459   2 C  s                 6      0.240265   1 C  s         
+    45      0.239264  10 C  s                30      0.198021   6 C  s         
+    11      0.171512   2 C  s                10     -0.161976   2 C  s         
+    26      0.113089   6 C  s                25     -0.102420   6 C  s         
+    40     -0.100292  10 C  s                 1     -0.099517   1 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.761838D-01
-              MO Center= -1.3D-01, -1.5D-01,  2.4D-03, r^2= 3.0D+00
+ Vector    6  Occ=2.000000D+00  E=-6.901265D-01
+              MO Center= -5.2D-01,  2.1D-02, -1.7D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.178229   2 C  px               42      0.170711  10 C  px        
-    15     -0.166689   2 C  s                28      0.153547   6 C  py        
-     3     -0.152190   1 C  px        
+     6      0.487563   1 C  s                45     -0.433072  10 C  s         
+     1     -0.159839   1 C  s                 2      0.151205   1 C  s         
+    40      0.141744  10 C  s                41     -0.133649  10 C  s         
+    13     -0.101693   2 C  py               23      0.097018   5 H  s         
+    12     -0.092510   2 C  px               19      0.090697   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.493965D-01
-              MO Center= -5.5D-02,  1.3D-01,  1.4D-01, r^2= 3.5D+00
+ Vector    7  Occ=2.000000D+00  E=-6.787172D-01
+              MO Center=  4.6D-01, -1.6D-01,  1.4D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.207268   2 C  py               43     -0.200237  10 C  py        
-    27      0.192875   6 C  px               45     -0.185333  10 C  s         
-     4      0.181110   1 C  py               17      0.166930   2 C  py        
-     3     -0.156735   1 C  px        
+    30      0.415810   6 C  s                45     -0.334039  10 C  s         
+     6     -0.245539   1 C  s                26      0.172439   6 C  s         
+    25     -0.163569   6 C  s                12      0.155193   2 C  px        
+    40      0.108983  10 C  s                41     -0.104500  10 C  s         
+    34      0.095399   7 H  s                36      0.093688   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.317483D-01
-              MO Center= -6.2D-01, -2.2D-01,  4.1D-02, r^2= 2.9D+00
+ Vector    8  Occ=2.000000D+00  E=-5.207100D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.280330   1 C  pz                9      0.220851   1 C  pz        
-    19     -0.155347   3 H  s                42      0.152429  10 C  px        
+    15      0.464102   2 C  s                30     -0.283062   6 C  s         
+     6     -0.188369   1 C  s                45     -0.184598  10 C  s         
+    27     -0.178894   6 C  px                3      0.140846   1 C  px        
+    43     -0.139453  10 C  py               11      0.138686   2 C  s         
+    10     -0.134477   2 C  s                34     -0.127992   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.841488D-01
-              MO Center= -5.5D-01,  5.8D-04,  6.3D-02, r^2= 3.2D+00
+ Vector    9  Occ=2.000000D+00  E=-4.513193D-01
+              MO Center=  4.5D-01, -2.8D-01,  2.3D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.233871  10 C  py               13      0.225095   2 C  py        
-     4     -0.203747   1 C  py               21     -0.175809   4 H  s         
-    22     -0.171554   4 H  s                 8     -0.161263   1 C  py        
+    28      0.222818   6 C  py                3     -0.174710   1 C  px        
+    13      0.153730   2 C  py               34     -0.151757   7 H  s         
+    32      0.143646   6 C  py               36      0.135073   8 H  s         
+    12      0.131047   2 C  px               42      0.129913  10 C  px        
+    27      0.125498   6 C  px               35     -0.121860   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.760236D-01
-              MO Center=  9.5D-02,  1.4D-01,  1.4D-01, r^2= 4.1D+00
+ Vector   10  Occ=2.000000D+00  E=-4.439107D-01
+              MO Center=  1.4D-01, -2.0D-01,  1.3D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.245807  10 C  px                4      0.183333   1 C  py        
-    28     -0.179493   6 C  py               46      0.179343  10 C  px        
-    51      0.151712  12 H  s         
+     4      0.198307   1 C  py               27      0.194898   6 C  px        
+    12     -0.179638   2 C  px               42     -0.178025  10 C  px        
+    23     -0.156015   5 H  s                51     -0.144345  12 H  s         
+     8      0.142228   1 C  py               46     -0.130960  10 C  px        
+    30      0.123826   6 C  s                43     -0.124204  10 C  py        
 
- Vector   14  Occ=2.000000D+00  E=-3.596816D-01
-              MO Center=  1.9D-01, -1.4D-01,  1.1D-01, r^2= 3.4D+00
+ Vector   11  Occ=2.000000D+00  E=-4.300691D-01
+              MO Center= -5.6D-01,  1.8D-01, -3.2D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.214241   1 C  px                7      0.168027   1 C  px        
-    37      0.167432   8 H  s                28      0.161405   6 C  py        
-    13     -0.157254   2 C  py               12     -0.153897   2 C  px        
-    36      0.153207   8 H  s         
+     5      0.208242   1 C  pz               44      0.209155  10 C  pz        
+    48      0.154622  10 C  pz                9      0.152814   1 C  pz        
+    38     -0.144898   9 H  s                19     -0.141256   3 H  s         
+    14      0.133459   2 C  pz               39     -0.133242   9 H  s         
+     4      0.131745   1 C  py               21      0.132007   4 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.392470D-01
-              MO Center=  1.1D-01, -5.2D-02, -3.6D-02, r^2= 2.8D+00
+ Vector   12  Occ=2.000000D+00  E=-3.841053D-01
+              MO Center= -7.2D-01,  2.3D-01, -4.2D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.236837   2 C  px               39     -0.191969   9 H  s         
-    27     -0.177342   6 C  px               16      0.175680   2 C  px        
-    14      0.173719   2 C  pz               28      0.155620   6 C  py        
-    18      0.150867   2 C  pz        
+     5      0.243960   1 C  pz               44     -0.229524  10 C  pz        
+     9      0.195193   1 C  pz               48     -0.182701  10 C  pz        
+    38      0.173224   9 H  s                19     -0.169741   3 H  s         
+    39      0.157514   9 H  s                20     -0.154166   3 H  s         
+    43     -0.154286  10 C  py               21      0.152414   4 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-1.759226D-01
-              MO Center=  5.2D-01,  4.3D-01, -1.5D-01, r^2= 2.6D+00
+ Vector   13  Occ=2.000000D+00  E=-3.692954D-01
+              MO Center=  2.7D-02, -8.3D-02,  7.0D-02, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.429080  10 C  pz               33      0.391292   6 C  pz        
-    44     -0.340499  10 C  pz               29      0.292439   6 C  pz        
-    18     -0.193414   2 C  pz               30     -0.175317   6 C  s         
-    39     -0.172638   9 H  s         
+    42      0.244394  10 C  px                4      0.199218   1 C  py        
+    46      0.192067  10 C  px               23     -0.173218   5 H  s         
+    51      0.171880  12 H  s                24     -0.164008   5 H  s         
+    52      0.161943  12 H  s                 8      0.157001   1 C  py        
+    28     -0.151561   6 C  py                5     -0.124910   1 C  pz        
 
- Vector   17  Occ=0.000000D+00  E= 2.202046D-02
-              MO Center=  2.2D-01,  3.7D-01, -7.2D-02, r^2= 2.9D+00
+ Vector   14  Occ=2.000000D+00  E=-3.653261D-01
+              MO Center= -7.0D-02,  1.7D-02, -2.8D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.615763   2 C  pz               48     -0.548979  10 C  pz        
-    30      0.429139   6 C  s                33     -0.363651   6 C  pz        
-    14      0.340706   2 C  pz               20      0.298458   3 H  s         
-    44     -0.299340  10 C  pz               45      0.290378  10 C  s         
-    29     -0.209170   6 C  pz               35     -0.192972   7 H  s         
+    12      0.231705   2 C  px               27     -0.207178   6 C  px        
+     3     -0.202844   1 C  px               42     -0.184378  10 C  px        
+    46     -0.157570  10 C  px                7     -0.156138   1 C  px        
+    16      0.145432   2 C  px               50      0.124771  11 H  s         
+    22      0.114832   4 H  s                31     -0.114129   6 C  px        
 
- Vector   18  Occ=0.000000D+00  E= 3.465480D-02
-              MO Center=  4.6D-01, -2.4D-01, -7.3D-01, r^2= 2.4D+00
+ Vector   15  Occ=2.000000D+00  E=-3.338921D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.229117   9 H  s                30     -0.541667   6 C  s         
-    18      0.473207   2 C  pz               20      0.425519   3 H  s         
-    33      0.390458   6 C  pz                6     -0.323563   1 C  s         
-    15     -0.301930   2 C  s                38      0.235821   9 H  s         
-    35      0.218458   7 H  s                14      0.212558   2 C  pz        
+    13      0.228594   2 C  py               43     -0.214532  10 C  py        
+     3     -0.200270   1 C  px               47     -0.167314  10 C  py        
+    17      0.157368   2 C  py                4     -0.155379   1 C  py        
+    12      0.155137   2 C  px                7     -0.153642   1 C  px        
+    35      0.153775   7 H  s                37     -0.153690   8 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.286365D-01
-              MO Center= -3.4D-01, -1.4D-01,  2.7D-01, r^2= 6.0D+00
+ Vector   16  Occ=2.000000D+00  E=-2.414025D-01
+              MO Center=  5.9D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.383908   1 C  s                22     -0.855891   4 H  s         
-    24     -0.851761   5 H  s                37     -0.650873   8 H  s         
-    52     -0.653396  12 H  s                45      0.597495  10 C  s         
-    30      0.540563   6 C  s                47      0.503049  10 C  py        
-    50     -0.487409  11 H  s                35     -0.477962   7 H  s         
+    33      0.331910   6 C  pz               29      0.305564   6 C  pz        
+    18      0.271272   2 C  pz               14      0.263227   2 C  pz        
+    32      0.177990   6 C  py               28      0.165800   6 C  py        
+    13      0.155286   2 C  py               17      0.151463   2 C  py        
+    39      0.129522   9 H  s                20      0.128331   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.609194D-01
-              MO Center=  1.8D-01, -7.1D-01,  3.2D-01, r^2= 5.1D+00
+ Vector   17  Occ=0.000000D+00  E= 3.524140D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.096093   7 H  s                32      0.825475   6 C  py        
-    37     -0.793118   8 H  s                 8      0.769359   1 C  py        
-    24      0.766194   5 H  s                22     -0.693150   4 H  s         
-     6      0.567168   1 C  s                15     -0.414648   2 C  s         
-    33     -0.366109   6 C  pz               52     -0.324426  12 H  s         
+    33     -0.555895   6 C  pz               18      0.519511   2 C  pz        
+    14      0.320467   2 C  pz               17      0.312320   2 C  py        
+    32     -0.303785   6 C  py               39      0.299341   9 H  s         
+    20      0.294694   3 H  s                29     -0.295787   6 C  pz        
+    22     -0.229722   4 H  s                50     -0.215027  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.645732D-01
-              MO Center= -7.2D-01,  2.1D-01,  2.7D-01, r^2= 5.0D+00
+ Vector   18  Occ=0.000000D+00  E= 1.199515D-01
+              MO Center= -2.1D-01,  5.1D-02, -1.2D-01, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.926546   4 H  s                50      0.892459  11 H  s         
-    24     -0.877701   5 H  s                 7      0.799729   1 C  px        
-    52     -0.756362  12 H  s                46      0.705392  10 C  px        
-     8     -0.496920   1 C  py                6      0.473344   1 C  s         
-    30     -0.381987   6 C  s                16      0.359972   2 C  px        
+     6      1.253332   1 C  s                45      1.227078  10 C  s         
+    52     -0.692232  12 H  s                24     -0.668846   5 H  s         
+    22     -0.652835   4 H  s                30      0.652170   6 C  s         
+    50     -0.638852  11 H  s                20     -0.627328   3 H  s         
+    39     -0.610965   9 H  s                37     -0.545119   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.766381D-01
-              MO Center= -2.6D-01, -2.2D-01, -1.6D-01, r^2= 6.3D+00
+ Vector   19  Occ=0.000000D+00  E= 1.584506D-01
+              MO Center= -1.1D-01,  2.5D-01, -1.5D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.640705   1 C  s                20     -1.155882   3 H  s         
-    52      0.783396  12 H  s                30     -0.777176   6 C  s         
-    37      0.736838   8 H  s                45     -0.713923  10 C  s         
-    24     -0.653005   5 H  s                22     -0.531940   4 H  s         
-    35      0.429143   7 H  s                31     -0.404719   6 C  px        
+    52     -0.859003  12 H  s                46      0.813792  10 C  px        
+    24     -0.721445   5 H  s                50      0.711318  11 H  s         
+    22      0.671639   4 H  s                39      0.638755   9 H  s         
+    37     -0.588200   8 H  s                20      0.544608   3 H  s         
+     8     -0.486871   1 C  py                7      0.450292   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 1.987313D-01
-              MO Center=  7.2D-01, -1.1D-01,  1.5D-01, r^2= 5.9D+00
+ Vector   20  Occ=0.000000D+00  E= 1.666183D-01
+              MO Center=  4.6D-01, -5.8D-01,  4.1D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.717297   6 C  s                37     -1.007454   8 H  s         
-    45     -0.996838  10 C  s                35     -0.959627   7 H  s         
-    50      0.701999  11 H  s                52      0.655656  12 H  s         
-    15     -0.649410   2 C  s                20     -0.605993   3 H  s         
-     9     -0.524450   1 C  pz               22      0.387411   4 H  s         
+    35      1.052005   7 H  s                37     -0.846565   8 H  s         
+    32      0.674039   6 C  py               24      0.607962   5 H  s         
+     6      0.560329   1 C  s                45     -0.557603  10 C  s         
+     8      0.545920   1 C  py               22     -0.452188   4 H  s         
+    20     -0.426802   3 H  s                50      0.395732  11 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.059442D-01
-              MO Center= -9.1D-01,  1.6D-01, -1.3D-01, r^2= 5.2D+00
+ Vector   21  Occ=0.000000D+00  E= 1.835611D-01
+              MO Center= -6.0D-01,  3.9D-02, -2.9D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.380187  10 C  s                20     -1.181385   3 H  s         
-     9     -1.081171   1 C  pz               50     -0.860988  11 H  s         
-    22      0.774795   4 H  s                24      0.661313   5 H  s         
-    52     -0.659387  12 H  s                15     -0.475223   2 C  s         
-    18      0.438229   2 C  pz               39      0.388043   9 H  s         
+     6      1.689957   1 C  s                45     -1.561804  10 C  s         
+    24     -0.905848   5 H  s                20     -0.810288   3 H  s         
+    39      0.791689   9 H  s                52      0.739953  12 H  s         
+    50      0.701179  11 H  s                22     -0.680832   4 H  s         
+    37      0.300230   8 H  s                 7     -0.286787   1 C  px        
 
- Vector   25  Occ=0.000000D+00  E= 2.404904D-01
-              MO Center= -3.1D-01,  2.7D-02,  1.7D-01, r^2= 4.4D+00
+ Vector   22  Occ=0.000000D+00  E= 1.904838D-01
+              MO Center=  5.5D-01, -3.1D-01,  1.7D-02, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.487626   2 C  s                 7     -0.979629   1 C  px        
-     6     -0.952657   1 C  s                50      0.912402  11 H  s         
-    30     -0.798118   6 C  s                45     -0.757140  10 C  s         
-    31      0.744224   6 C  px               46      0.678292  10 C  px        
-    24      0.565119   5 H  s                32     -0.511955   6 C  py        
+    30      1.441156   6 C  s                37     -0.887671   8 H  s         
+    35     -0.870423   7 H  s                45     -0.827654  10 C  s         
+    39      0.761683   9 H  s                52      0.597289  12 H  s         
+    24      0.543014   5 H  s                20      0.526609   3 H  s         
+     6     -0.507232   1 C  s                22     -0.506760   4 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.438584D-01
-              MO Center=  2.1D-01, -9.2D-02,  2.6D-01, r^2= 5.9D+00
+ Vector   23  Occ=0.000000D+00  E= 2.000429D-01
+              MO Center= -4.2D-01, -2.6D-01,  1.1D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.279543   2 C  s                35      1.004884   7 H  s         
-    37     -1.000920   8 H  s                 8     -0.923154   1 C  py        
-    32      0.807324   6 C  py               22      0.782441   4 H  s         
-     6     -0.717630   1 C  s                52      0.687842  12 H  s         
-    50     -0.673575  11 H  s                31      0.599951   6 C  px        
+    30      1.100287   6 C  s                20     -0.936014   3 H  s         
+    22      0.897629   4 H  s                 9     -0.890485   1 C  pz        
+    35     -0.700108   7 H  s                50      0.654067  11 H  s         
+    37     -0.543556   8 H  s                48     -0.537315  10 C  pz        
+    39     -0.492484   9 H  s                45     -0.493756  10 C  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.438448D-01
-              MO Center=  3.1D-01,  1.8D-01,  7.0D-02, r^2= 4.5D+00
+ Vector   24  Occ=0.000000D+00  E= 2.046819D-01
+              MO Center= -7.0D-01,  5.5D-01, -5.6D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.307867   2 C  px               30     -1.352939   6 C  s         
-    46     -1.336241  10 C  px               32     -1.197442   6 C  py        
-    15      1.087741   2 C  s                31      1.043606   6 C  px        
-    52      1.018709  12 H  s                50     -0.997496  11 H  s         
-     6      0.940715   1 C  s                 7      0.852194   1 C  px        
+    50     -1.111131  11 H  s                39      1.069779   9 H  s         
+    20     -0.874142   3 H  s                48      0.843583  10 C  pz        
+    22      0.834178   4 H  s                 9     -0.681383   1 C  pz        
+    47      0.597765  10 C  py                8     -0.388785   1 C  py        
+    30     -0.265431   6 C  s                35      0.224652   7 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 3.948663D-01
-              MO Center=  1.4D-01,  9.2D-01, -2.6D-02, r^2= 3.5D+00
+ Vector   25  Occ=0.000000D+00  E= 2.349868D-01
+              MO Center=  2.6D-01, -4.7D-02,  1.1D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.825580   2 C  py               45     -2.432072  10 C  s         
-    47      2.346485  10 C  py               15      1.564612   2 C  s         
-    31     -1.150564   6 C  px               37      0.741087   8 H  s         
-     7      0.704602   1 C  px               30      0.676324   6 C  s         
-    52     -0.491162  12 H  s                48     -0.482975  10 C  pz        
+    52     -1.088088  12 H  s                24      1.004303   5 H  s         
+    46      0.871556  10 C  px               37      0.767912   8 H  s         
+    35     -0.696061   7 H  s                 8      0.637580   1 C  py        
+    22     -0.606548   4 H  s                50      0.536524  11 H  s         
+     7     -0.474781   1 C  px               32     -0.470378   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.447465D-01
-              MO Center= -1.6D-01, -4.2D-01,  2.2D-02, r^2= 3.5D+00
+ Vector   26  Occ=0.000000D+00  E= 2.495166D-01
+              MO Center= -2.5D-01, -7.1D-03, -1.0D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.505934   1 C  px                8     -0.481881   1 C  py        
-    31     -0.451204   6 C  px                3     -0.439829   1 C  px        
-    47      0.441186  10 C  py               43     -0.407393  10 C  py        
-    27      0.388495   6 C  px               21      0.366451   4 H  s         
-    32     -0.343274   6 C  py               39      0.315056   9 H  s         
+    15      2.845699   2 C  s                 6     -1.141644   1 C  s         
+    45     -1.034903  10 C  s                 7     -0.951375   1 C  px        
+    47      0.908724  10 C  py               30     -0.696084   6 C  s         
+    16     -0.601634   2 C  px                8     -0.563197   1 C  py        
+    48     -0.505913  10 C  pz               18     -0.341645   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.449444D-01
+              MO Center=  2.7D-01, -1.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.795306   2 C  py                7      1.295565   1 C  px        
+    16      1.267120   2 C  px               32     -1.151783   6 C  py        
+    37      1.124718   8 H  s                 6      1.115261   1 C  s         
+    45     -1.108772  10 C  s                47      1.113180  10 C  py        
+    35     -1.082979   7 H  s                18     -0.796718   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.344635D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.866865   6 C  s                16     -2.588195   2 C  px        
+    31     -2.396292   6 C  px               15     -2.322373   2 C  s         
+    17      1.200918   2 C  py               18     -1.193980   2 C  pz        
+    32      1.189736   6 C  py               33     -1.071556   6 C  pz        
+     8     -0.853123   1 C  py               46      0.810900  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.493430D-01
+              MO Center= -3.7D-01,  7.5D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.605726  10 C  px                8      0.561725   1 C  py        
+    42      0.461597  10 C  px                4     -0.441114   1 C  py        
+     9     -0.377132   1 C  pz               23      0.370887   5 H  s         
+    51      0.353696  12 H  s                27     -0.314950   6 C  px        
+    47     -0.279005  10 C  py                5      0.273424   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.910294D-01
+              MO Center= -2.0D-01, -3.6D-01,  1.0D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.001916   1 C  px                3     -0.648171   1 C  px        
+    32     -0.613765   6 C  py               47      0.486360  10 C  py        
+    16      0.468530   2 C  px               46     -0.449337  10 C  px        
+    31     -0.408661   6 C  px               48     -0.375199  10 C  pz        
+    43     -0.325598  10 C  py               34     -0.311067   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.005687D-01
+              MO Center=  3.1D-01, -1.5D-01,  6.2D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.687507  10 C  py               29     -0.578587   6 C  pz        
+     9      0.558095   1 C  pz               33      0.484279   6 C  pz        
+    16     -0.408253   2 C  px               14     -0.406156   2 C  pz        
+    43     -0.393763  10 C  py                7     -0.316976   1 C  px        
+    17      0.290214   2 C  py               13     -0.275189   2 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.117410D-01
+              MO Center=  1.1D-01,  2.0D-01, -5.0D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.750500  10 C  py               16     -0.731556   2 C  px        
+    48     -0.681099  10 C  pz               15      0.675785   2 C  s         
+     8     -0.607770   1 C  py                7     -0.542510   1 C  px        
+    43     -0.504027  10 C  py               44      0.456776  10 C  pz        
+    18     -0.453759   2 C  pz               30      0.443649   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.677083D-01
+              MO Center= -3.9D-01,  1.0D-01, -1.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.883794  10 C  pz                9      0.866375   1 C  pz        
+     8      0.555620   1 C  py               44      0.533726  10 C  pz        
+     5     -0.507414   1 C  pz               47     -0.492407  10 C  py        
+    19      0.342147   3 H  s                38     -0.343561   9 H  s         
+     4     -0.337293   1 C  py               21     -0.304056   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.115375D-01
+              MO Center=  7.0D-01, -3.8D-01,  3.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.812776   6 C  pz               29     -0.714869   6 C  pz        
+    32      0.494679   6 C  py               28     -0.439409   6 C  py        
+    17     -0.372795   2 C  py               14      0.361622   2 C  pz        
+    18     -0.347716   2 C  pz               16      0.313250   2 C  px        
+    48     -0.288841  10 C  pz                9     -0.261221   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.403308D-01
+              MO Center=  1.1D-01, -1.9D-01,  1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.031939   2 C  py               47      0.785057  10 C  py        
+    13     -0.646144   2 C  py                7      0.634450   1 C  px        
+    16      0.583911   2 C  px               48     -0.494885  10 C  pz        
+     8      0.464417   1 C  py               34      0.438593   7 H  s         
+    18     -0.432345   2 C  pz               23      0.380567   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.504003D-01
+              MO Center=  1.1D+00, -6.2D-01,  5.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.668791   8 H  s                31      0.643304   6 C  px        
+     7      0.565308   1 C  px               34     -0.536403   7 H  s         
+    12     -0.517930   2 C  px               30      0.492505   6 C  s         
+    27     -0.462282   6 C  px               46      0.348115  10 C  px        
+    16      0.330762   2 C  px               33      0.309568   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.965103D-01
+              MO Center= -7.1D-02, -4.8D-03,  2.7D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.457413   2 C  px               18      1.412159   2 C  pz        
+    30     -1.239103   6 C  s                 9     -1.027071   1 C  pz        
+    46     -0.875649  10 C  px                6      0.732065   1 C  s         
+    45      0.718579  10 C  s                48     -0.682126  10 C  pz        
+    24      0.531819   5 H  s                52      0.520639  12 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.343069D-01
+              MO Center= -1.4D-01, -6.5D-03, -1.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.099842   1 C  py               16      1.098656   2 C  px        
+    17     -0.985838   2 C  py               48      0.986957  10 C  pz        
+    46     -0.843683  10 C  px                9      0.819717   1 C  pz        
+    30     -0.759732   6 C  s                47      0.709400  10 C  py        
+    18     -0.696935   2 C  pz               50     -0.696683  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.729742D-01
+              MO Center= -5.6D-01,  1.6D-01, -3.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.964344   2 C  px               30     -0.783701   6 C  s         
+    18      0.556077   2 C  pz               38      0.499561   9 H  s         
+    19      0.495987   3 H  s                21      0.482078   4 H  s         
+    46     -0.483701  10 C  px               49      0.480031  11 H  s         
+     8      0.473535   1 C  py               17     -0.464938   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.942712D-01
+              MO Center=  1.3D-01, -1.1D-01,  1.2D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.315481  10 C  px               17     -1.047933   2 C  py        
+     8      0.893882   1 C  py               52     -0.790350  12 H  s         
+    16     -0.786273   2 C  px               24      0.770859   5 H  s         
+     9     -0.758151   1 C  pz                6     -0.716546   1 C  s         
+    35      0.708398   7 H  s                37     -0.701994   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042351D+00
+              MO Center= -6.1D-01,  1.8D-01, -3.9D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.731557   3 H  s                18      0.692768   2 C  pz        
+    39      0.644126   9 H  s                50     -0.618970  11 H  s         
+    19     -0.584405   3 H  s                38     -0.570738   9 H  s         
+    49      0.525828  11 H  s                21      0.512200   4 H  s         
+    22     -0.502919   4 H  s                33     -0.408035   6 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053163D+00
+              MO Center=  7.9D-01, -5.1D-01,  4.7D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.430612   6 C  py               35      1.285467   7 H  s         
+    37     -1.232708   8 H  s                31      0.863707   6 C  px        
+    46     -0.770537  10 C  px               28     -0.713954   6 C  py        
+    22      0.646152   4 H  s                 8     -0.581499   1 C  py        
+    33     -0.574004   6 C  pz               52      0.525453  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077915D+00
+              MO Center= -8.8D-01,  2.8D-01, -6.8D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.033402   9 H  s                20      1.022863   3 H  s         
+    50      0.870742  11 H  s                22     -0.849689   4 H  s         
+    38      0.652835   9 H  s                19     -0.625158   3 H  s         
+     9      0.573257   1 C  pz               48     -0.534516  10 C  pz        
+    49     -0.506620  11 H  s                21      0.496599   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.088232D+00
+              MO Center= -2.0D-01, -2.3D-01,  1.6D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.834021   5 H  s                51     -0.682593  12 H  s         
+    24     -0.650769   5 H  s                32     -0.617488   6 C  py        
+    31     -0.491797   6 C  px               17     -0.473812   2 C  py        
+    52      0.469106  12 H  s                46      0.459363  10 C  px        
+     7     -0.418135   1 C  px               16     -0.414188   2 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.111349D+00
+              MO Center=  4.1D-01, -7.2D-02,  1.1D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.936287  12 H  s                24      0.905106   5 H  s         
+    51     -0.808936  12 H  s                23     -0.684923   5 H  s         
+    31      0.677449   6 C  px               37     -0.665334   8 H  s         
+    35     -0.612203   7 H  s                27     -0.417567   6 C  px        
+    30      0.399082   6 C  s                 6     -0.388075   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.147247D+00
+              MO Center= -6.6D-01,  3.6D-01, -3.9D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.866421  12 H  s                47      0.808000  10 C  py        
+     8      0.790038   1 C  py               24      0.740906   5 H  s         
+    46      0.620433  10 C  px               45      0.585295  10 C  s         
+     6     -0.537138   1 C  s                50     -0.536585  11 H  s         
+    21     -0.506370   4 H  s                49      0.506527  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167488D+00
+              MO Center=  2.0D-01, -1.8D-01,  1.7D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.736214   2 C  px               30     -1.660805   6 C  s         
+    31      1.386403   6 C  px               17     -1.363660   2 C  py        
+    18      1.291527   2 C  pz               15      0.715199   2 C  s         
+    35     -0.709962   7 H  s                37     -0.704001   8 H  s         
+    45      0.692153  10 C  s                 6      0.687260   1 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.424705D+00
+              MO Center=  4.9D-01, -3.2D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.296219   6 C  s                26     -1.250948   6 C  s         
+    11     -0.929796   2 C  s                15      0.901215   2 C  s         
+    16     -0.812741   2 C  px               37     -0.620169   8 H  s         
+    35     -0.594293   7 H  s                41     -0.543687  10 C  s         
+     2     -0.538923   1 C  s                45      0.535430  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.509735D+00
+              MO Center=  6.3D-01, -4.2D-01,  3.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.079707   2 C  py               32     -2.219428   6 C  py        
+    16      2.194961   2 C  px               45     -1.459011  10 C  s         
+    31     -1.393540   6 C  px               18     -1.334755   2 C  pz        
+     6      1.324788   1 C  s                33      0.989367   6 C  pz        
+     7      0.846160   1 C  px               35     -0.778123   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.743130D+00
+              MO Center=  4.6D-01, -2.5D-01,  1.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.709807   6 C  s                 6     -1.995518   1 C  s         
+    45     -1.834690  10 C  s                15     -1.774807   2 C  s         
+    16     -1.764641   2 C  px               26     -1.305903   6 C  s         
+    41      0.966782  10 C  s                 2      0.928391   1 C  s         
+    31     -0.885099   6 C  px               11      0.711855   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.910183D+00
+              MO Center=  5.1D-02, -6.5D-02,  2.8D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.940992   2 C  s                45     -2.771709  10 C  s         
+     6     -2.582775   1 C  s                30     -2.186274   6 C  s         
+    11     -1.627677   2 C  s                41      0.982968  10 C  s         
+     2      0.916760   1 C  s                 7     -0.594838   1 C  px        
+    31      0.567408   6 C  px               52      0.494231  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034125D+00
+              MO Center= -5.5D-01,  1.3D-01, -2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.114240   1 C  s                45     -3.938148  10 C  s         
+    17      2.169750   2 C  py               16      1.603758   2 C  px        
+     2     -1.522758   1 C  s                41      1.463440  10 C  s         
+    18     -0.940884   2 C  pz               32     -0.857266   6 C  py        
+     7      0.757381   1 C  px               47      0.703498  10 C  py        
 
 
  center of mass
  --------------
- x =  -0.01352713 y =   0.07082051 z =   0.10702078
+ x =   0.16147132 y =  -0.23393341 z =   0.09585331
 
  moments of inertia (a.u.)
  ------------------
-         196.134258567137         -10.560553322366           7.307717632245
-         -10.560553322366         212.432572907496          18.872648669891
-           7.307717632245          18.872648669891         381.488317059682
+         214.596933849864         -22.213814863861         -23.197982356028
+         -22.213814863861         251.439055211269          78.411936884406
+         -23.197982356028          78.411936884406         341.965990353316
 
      Multipole analysis of the density
      ---------------------------------
@@ -124334,19 +213019,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.257233      0.356580      0.356580     -0.970394
-     1   0 1 0     -0.237790     -0.882267     -0.882267      1.526744
-     1   0 0 1     -0.052904     -1.504620     -1.504620      2.956337
+     1   1 0 0     -0.156380     -2.093040     -2.093040      4.029699
+     1   0 1 0      0.054732      3.511007      3.511007     -6.967282
+     1   0 0 1     -0.121592     -1.200952     -1.200952      2.280312
 
-     2   2 0 0    -19.273624    -74.170383    -74.170383    129.067141
-     2   1 1 0      0.743307     -3.599416     -3.599416      7.942139
-     2   1 0 1      0.177002      2.396092      2.396092     -4.615182
-     2   0 2 0    -20.403859    -68.589311    -68.589311    116.774764
-     2   0 1 1     -0.695738      5.656684      5.656684    -12.009106
-     2   0 0 2    -21.126573    -16.906718    -16.906718     12.686864
+     2   2 0 0    -19.089652    -71.289840    -71.289840    123.490028
+     2   1 1 0      0.255569     -6.836261     -6.836261     13.928090
+     2   1 0 1      0.138781     -7.032171     -7.032171     14.203123
+     2   0 2 0    -19.370931    -60.828136    -60.828136    102.285342
+     2   0 1 1     -0.781351     24.603202     24.603202    -49.987755
+     2   0 0 2    -20.449213    -31.794453    -31.794453     43.139694
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -124367,28 +213113,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.439885  -1.298230   0.303683    0.001677  -0.003764  -0.003244
-   2 C       0.019067   0.217735   0.288085    0.012838  -0.021343  -0.005193
-   3 H      -2.983712  -1.912925  -1.608958   -0.003468  -0.002111  -0.002697
-   4 H      -3.941551  -0.096939   1.037411    0.004183   0.000811  -0.001644
-   5 H      -2.268361  -3.001382   1.467654   -0.000272  -0.002359  -0.001715
-   6 C       2.366392  -1.269088   0.124525    0.003485  -0.005616   0.026037
-   7 H       2.393729  -3.131267   1.057642    0.003898  -0.004039   0.020404
-   8 H       4.113476  -0.201072   0.293027    0.001641  -0.000421  -0.001863
-   9 H       1.122363  -0.131120  -2.036445   -0.042215   0.056988  -0.011145
-  10 C       0.091318   2.758061  -0.208924    0.006942  -0.007737  -0.026823
-  11 H      -1.565186   3.893481   0.032020    0.006930  -0.006463   0.007788
-  12 H       1.937495   3.657099  -0.330229    0.004361  -0.003945   0.000095
+   1 C      -2.256025  -1.553543   0.368019   -0.000148   0.000397   0.000339
+   2 C       0.313007  -0.297024   0.234129   -0.000551   0.000224   0.001248
+   3 H      -2.875087  -2.038240  -1.552833    0.001195   0.000863   0.000062
+   4 H      -3.678314  -0.265217   1.157391   -0.000832   0.000038  -0.000736
+   5 H      -2.211293  -3.280182   1.501801   -0.000170   0.000180  -0.000284
+   6 C       2.415340  -1.316036   1.184028   -0.000394   0.000022   0.000647
+   7 H       2.437170  -3.121987   2.158955    0.001679  -0.000884  -0.000640
+   8 H       4.227529  -0.383592   0.947877   -0.000627   0.000113  -0.001302
+   9 H      -0.069509   1.725581  -3.255186    0.000460  -0.001301   0.000872
+  10 C       0.366118   2.143075  -1.269527   -0.000263  -0.000287   0.000598
+  11 H      -1.054541   3.493688  -0.593411    0.000281   0.000734  -0.000942
+  12 H       2.223109   3.043835  -1.184169   -0.000630  -0.000099   0.000138
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     5
- neb: final energy  -156.23171760651144     
+ neb: final energy  -156.37265845268922     
  neb: running bead                     6
 
                                  NWChem DFT Module
@@ -124398,6 +213144,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -124414,9 +213170,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -124445,7 +213201,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -124457,313 +213213,571 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    877.8
-   Time prior to 1st pass:    877.8
+   Time after variat. SCF:    139.7
+   Time prior to 1st pass:    139.7
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 143217
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.943D+05 #integrals = 8.825D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =    916445
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2296234058 -2.77D+02  1.54D-04  2.30D-05   878.9
- d= 0,ls=0.0,diis     2   -156.2296285972 -5.19D-06  4.83D-05  1.33D-06   879.2
- d= 0,ls=0.0,diis     3   -156.2296283319  2.65D-07  3.31D-05  3.39D-06   879.5
- d= 0,ls=0.0,diis     4   -156.2296287806 -4.49D-07  8.45D-06  1.89D-07   879.8
- d= 0,ls=0.0,diis     5   -156.2296288067 -2.61D-08  1.96D-06  7.52D-09   880.1
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2296288078 -1.07D-09  4.97D-07  4.73D-10   880.5
- d= 0,ls=0.0,diis     7   -156.2296288079 -6.94D-11  2.35D-07  2.90D-11   880.8
+ d= 0,ls=0.0,diis     1   -156.3728558443 -2.76D+02  3.19D-06  2.59D-08   139.8
+ d= 0,ls=0.0,diis     2   -156.3728558501 -5.82D-09  1.19D-06  1.29D-09   139.8
 
 
-         Total DFT energy =     -156.229628807880
-      One electron energy =     -446.260682790992
-           Coulomb energy =      194.282264855938
-    Exchange-Corr. energy =      -24.528666310651
- Nuclear repulsion energy =      120.277455437824
+         Total DFT energy =     -156.372855850140
+      One electron energy =     -444.601264526915
+           Coulomb energy =      193.565985883118
+    Exchange-Corr. energy =      -24.589390317255
+ Nuclear repulsion energy =      119.251813110913
 
- Numeric. integr. density =       31.999978346837
+ Numeric. integr. density =       31.999994107552
 
-     Total iterative time =      2.9s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009071D+01
-              MO Center=  1.3D+00, -6.8D-01,  2.1D-01, r^2= 2.9D-02
+ Vector    1  Occ=2.000000D+00  E=-1.013015D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.2D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985558   6 C  s         
+    10      0.985529   2 C  s                11      0.109953   2 C  s         
+    15     -0.094790   2 C  s                30      0.032907   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.434708D-01
-              MO Center=  1.1D-01,  8.5D-02, -4.2D-02, r^2= 1.5D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011309D+01
+              MO Center= -9.8D-01, -5.2D-01,  6.0D-02, r^2= 8.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.452590   2 C  s                45      0.184959  10 C  s         
-    10     -0.173749   2 C  s                 6      0.167435   1 C  s         
-    11      0.163885   2 C  s         
+     1      0.907634   1 C  s                40     -0.386421  10 C  s         
+     2      0.104484   1 C  s                 6     -0.090184   1 C  s         
+    41     -0.046180  10 C  s                45      0.044269  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.037399D-01
-              MO Center= -8.4D-01, -4.1D-01,  1.0D-01, r^2= 2.2D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011238D+01
+              MO Center= -1.9D-02,  8.3D-01, -5.4D-01, r^2= 8.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.574751   1 C  s                45     -0.200245  10 C  s         
-     1     -0.188697   1 C  s                 2      0.178869   1 C  s         
+    40      0.907150  10 C  s                 1      0.385328   1 C  s         
+    41      0.102585  10 C  s                45     -0.083342  10 C  s         
+     2      0.041891   1 C  s                 6     -0.029896   1 C  s         
+    10      0.025495   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.659585D-01
-              MO Center=  5.5D-01,  1.9D-01,  8.8D-02, r^2= 2.4D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010176D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.412194   6 C  s                45     -0.403792  10 C  s         
-    13     -0.176217   2 C  py               26      0.161476   6 C  s         
-    25     -0.157709   6 C  s         
+    25      0.985088   6 C  s                26      0.106423   6 C  s         
+    30     -0.080852   6 C  s                15      0.025124   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.311602D-01
-              MO Center=  3.3D-01,  3.8D-01,  4.1D-02, r^2= 3.6D+00
+ Vector    5  Occ=2.000000D+00  E=-8.029259D-01
+              MO Center=  1.1D-01, -1.3D-01,  5.8D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.459764   2 C  s                45     -0.328965  10 C  s         
-    30     -0.302954   6 C  s                43     -0.184278  10 C  py        
-     6     -0.163126   1 C  s         
+    15      0.333244   2 C  s                 6      0.240583   1 C  s         
+    45      0.239004  10 C  s                30      0.198360   6 C  s         
+    11      0.171584   2 C  s                10     -0.161969   2 C  s         
+    26      0.113149   6 C  s                25     -0.102490   6 C  s         
+     1     -0.099657   1 C  s                40     -0.100096  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.764076D-01
-              MO Center= -2.1D-01, -2.3D-02, -1.7D-02, r^2= 3.0D+00
+ Vector    6  Occ=2.000000D+00  E=-6.900906D-01
+              MO Center= -5.1D-01,  3.8D-02, -1.8D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.187151   1 C  px               15      0.168252   2 C  s         
+     6      0.483930   1 C  s                45     -0.437658  10 C  s         
+     1     -0.158638   1 C  s                 2      0.150049   1 C  s         
+    40      0.143278  10 C  s                41     -0.135153  10 C  s         
+    13     -0.102879   2 C  py               23      0.096456   5 H  s         
+    12     -0.090349   2 C  px               19      0.089848   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.495071D-01
-              MO Center=  4.8D-02, -5.9D-02,  1.7D-01, r^2= 3.6D+00
+ Vector    7  Occ=2.000000D+00  E=-6.787255D-01
+              MO Center=  4.5D-01, -1.7D-01,  1.5D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.221936   1 C  py               27      0.199732   6 C  px        
-    30      0.185038   6 C  s                42     -0.164084  10 C  px        
-     8      0.157713   1 C  py        
+    30      0.416074   6 C  s                45     -0.328259  10 C  s         
+     6     -0.252301   1 C  s                26      0.172598   6 C  s         
+    25     -0.163686   6 C  s                12      0.156217   2 C  px        
+    40      0.107146  10 C  s                41     -0.102797  10 C  s         
+    34      0.095315   7 H  s                36      0.093937   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.319876D-01
-              MO Center= -5.3D-01, -3.8D-01,  6.6D-02, r^2= 2.9D+00
+ Vector    8  Occ=2.000000D+00  E=-5.207655D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.260697   1 C  pz                9      0.206362   1 C  pz        
-    28      0.177385   6 C  py               19     -0.155875   3 H  s         
+    15      0.463809   2 C  s                30     -0.282936   6 C  s         
+     6     -0.188326   1 C  s                45     -0.184368  10 C  s         
+    27     -0.178537   6 C  px                3      0.140508   1 C  px        
+    43     -0.139581  10 C  py               11      0.138753   2 C  s         
+    10     -0.134490   2 C  s                34     -0.127918   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.837380D-01
-              MO Center= -3.1D-01, -4.4D-01,  1.4D-01, r^2= 3.2D+00
+ Vector    9  Occ=2.000000D+00  E=-4.513604D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.189779   1 C  pz               27      0.179951   6 C  px        
-    23      0.177419   5 H  s                24      0.173298   5 H  s         
-    28     -0.167830   6 C  py               12     -0.164299   2 C  px        
-    43     -0.160449  10 C  py                9      0.154447   1 C  pz        
+    28      0.221009   6 C  py                3     -0.174739   1 C  px        
+    13      0.155441   2 C  py               34     -0.150257   7 H  s         
+    32      0.142633   6 C  py               36      0.136479   8 H  s         
+    27      0.129138   6 C  px               12      0.128107   2 C  px        
+    42      0.128041  10 C  px               35     -0.120814   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.761139D-01
-              MO Center=  1.6D-01,  8.3D-02,  1.5D-01, r^2= 4.1D+00
+ Vector   10  Occ=2.000000D+00  E=-4.438700D-01
+              MO Center=  1.4D-01, -2.0D-01,  1.2D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.230243  10 C  px               28      0.212767   6 C  py        
-     4     -0.189784   1 C  py               46     -0.173370  10 C  px        
-    32      0.158090   6 C  py        
+     4      0.198344   1 C  py               27      0.192749   6 C  px        
+    12     -0.182102   2 C  px               42     -0.180322  10 C  px        
+    23     -0.155610   5 H  s                51     -0.145102  12 H  s         
+     8      0.142175   1 C  py               46     -0.132627  10 C  px        
+    30      0.123954   6 C  s                43     -0.122142  10 C  py        
 
- Vector   14  Occ=2.000000D+00  E=-3.600768D-01
-              MO Center= -4.5D-02,  2.5D-01,  5.3D-02, r^2= 3.4D+00
+ Vector   11  Occ=2.000000D+00  E=-4.298959D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.1D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.224545   2 C  px                3      0.221213   1 C  px        
-    42      0.201646  10 C  px                7      0.176637   1 C  px        
-    27      0.173016   6 C  px               52      0.163281  12 H  s         
-    46      0.159742  10 C  px        
+     5      0.210314   1 C  pz               44      0.209235  10 C  pz        
+     9      0.154490   1 C  pz               48      0.154717  10 C  pz        
+    38     -0.142496   9 H  s                19     -0.141142   3 H  s         
+    14      0.134018   2 C  pz               21      0.133333   4 H  s         
+     4      0.130719   1 C  py               20     -0.130812   3 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.401776D-01
-              MO Center=  7.6D-03,  1.2D-01, -6.3D-02, r^2= 2.9D+00
+ Vector   12  Occ=2.000000D+00  E=-3.839817D-01
+              MO Center= -7.2D-01,  2.4D-01, -4.2D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.254547   2 C  py               43     -0.197894  10 C  py        
-    39     -0.191617   9 H  s                17      0.189180   2 C  py        
-    44      0.173332  10 C  pz        
+     5      0.241405   1 C  pz               44     -0.232490  10 C  pz        
+     9      0.193156   1 C  pz               48     -0.185321  10 C  pz        
+    38      0.171896   9 H  s                19     -0.167262   3 H  s         
+    39      0.156601   9 H  s                21      0.154551   4 H  s         
+    20     -0.151818   3 H  s                43     -0.151397  10 C  py        
 
- Vector   16  Occ=2.000000D+00  E=-1.741974D-01
-              MO Center=  6.4D-01,  2.3D-01, -1.2D-01, r^2= 2.6D+00
+ Vector   13  Occ=2.000000D+00  E=-3.693024D-01
+              MO Center=  5.9D-02, -5.6D-02,  4.6D-02, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.423708   6 C  pz               48     -0.399738  10 C  pz        
-    29      0.328980   6 C  pz               44     -0.309909  10 C  pz        
-    18      0.209335   2 C  pz               45      0.173925  10 C  s         
-    39      0.168249   9 H  s                14      0.152197   2 C  pz        
+    42      0.248975  10 C  px                4      0.196339   1 C  py        
+    46      0.196024  10 C  px               51      0.175500  12 H  s         
+    23     -0.170671   5 H  s                52      0.165349  12 H  s         
+    24     -0.161548   5 H  s                 8      0.154479   1 C  py        
+    28     -0.155003   6 C  py                5     -0.123923   1 C  pz        
 
- Vector   17  Occ=0.000000D+00  E= 2.076177D-02
-              MO Center=  4.4D-01,  9.1D-02, -6.4D-02, r^2= 2.9D+00
+ Vector   14  Occ=2.000000D+00  E=-3.653532D-01
+              MO Center= -9.5D-02, -2.8D-02, -1.8D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.549812   2 C  pz               33     -0.536404   6 C  pz        
-    45      0.478988  10 C  s                48     -0.409199  10 C  pz        
-    14      0.310700   2 C  pz               30      0.306352   6 C  s         
-    29     -0.295981   6 C  pz               20      0.250406   3 H  s         
-    44     -0.233576  10 C  pz               50     -0.208699  11 H  s         
+    12      0.230329   2 C  px               27     -0.209037   6 C  px        
+     3     -0.204435   1 C  px               42     -0.177342  10 C  px        
+     7     -0.157501   1 C  px               46     -0.152040  10 C  px        
+    16      0.144773   2 C  px               50      0.119817  11 H  s         
+    22      0.115086   4 H  s                31     -0.115310   6 C  px        
 
- Vector   18  Occ=0.000000D+00  E= 3.367881D-02
-              MO Center=  1.2D-01,  2.6D-01, -7.8D-01, r^2= 2.5D+00
+ Vector   15  Occ=2.000000D+00  E=-3.339637D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.217851   9 H  s                18      0.552043   2 C  pz        
-    45     -0.471985  10 C  s                20      0.457213   3 H  s         
-    48      0.328123  10 C  pz                6     -0.321455   1 C  s         
-    15     -0.316740   2 C  s                14      0.252620   2 C  pz        
-    38      0.226938   9 H  s                50      0.185483  11 H  s         
+    13      0.227703   2 C  py               43     -0.216145  10 C  py        
+     3     -0.201946   1 C  px               47     -0.168773  10 C  py        
+    12      0.156467   2 C  px               17      0.156790   2 C  py        
+     7     -0.154928   1 C  px                4     -0.153872   1 C  py        
+    35      0.153343   7 H  s                37     -0.153887   8 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.284149D-01
-              MO Center= -3.5D-01, -1.4D-01,  2.8D-01, r^2= 6.0D+00
+ Vector   16  Occ=2.000000D+00  E=-2.415112D-01
+              MO Center=  5.9D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.384677   1 C  s                24     -0.859732   5 H  s         
-    22     -0.852857   4 H  s                37     -0.649738   8 H  s         
-    52     -0.646448  12 H  s                30      0.595151   6 C  s         
-    45      0.546820  10 C  s                47      0.532014  10 C  py        
-    35     -0.487100   7 H  s                50     -0.485430  11 H  s         
+    33      0.330142   6 C  pz               29      0.304089   6 C  pz        
+    18      0.269639   2 C  pz               14      0.262848   2 C  pz        
+    32      0.180061   6 C  py               28      0.167310   6 C  py        
+    13      0.155940   2 C  py               17      0.152886   2 C  py        
+    39      0.128666   9 H  s                20      0.127784   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.611811D-01
-              MO Center= -5.7D-01,  5.6D-01,  1.4D-01, r^2= 5.1D+00
+ Vector   17  Occ=0.000000D+00  E= 3.530147D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.086028  11 H  s                46      0.860260  10 C  px        
-    52     -0.794214  12 H  s                22      0.777225   4 H  s         
-    24     -0.704905   5 H  s                 7      0.700887   1 C  px        
-     6      0.570661   1 C  s                 8     -0.439435   1 C  py        
-    15     -0.421960   2 C  s                37     -0.320643   8 H  s         
+    33     -0.554066   6 C  pz               18      0.520122   2 C  pz        
+    14      0.319926   2 C  pz               17      0.312500   2 C  py        
+    32     -0.306585   6 C  py               29     -0.295462   6 C  pz        
+    39      0.292308   9 H  s                20      0.286955   3 H  s         
+    22     -0.236794   4 H  s                50     -0.224669  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.643970D-01
-              MO Center= -2.5D-01, -6.3D-01,  4.0D-01, r^2= 5.0D+00
+ Vector   18  Occ=0.000000D+00  E= 1.199465D-01
+              MO Center= -2.0D-01,  4.5D-02, -1.2D-01, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.917051   1 C  py               24      0.910708   5 H  s         
-    35      0.900779   7 H  s                22     -0.884513   4 H  s         
-    37     -0.744422   8 H  s                32      0.675502   6 C  py        
-     6      0.511869   1 C  s                45     -0.382198  10 C  s         
-    15     -0.347539   2 C  s                50      0.307104  11 H  s         
+     6      1.250383   1 C  s                45      1.228354  10 C  s         
+    52     -0.694278  12 H  s                24     -0.672198   5 H  s         
+    30      0.655499   6 C  s                22     -0.647253   4 H  s         
+    50     -0.635178  11 H  s                20     -0.627211   3 H  s         
+    39     -0.612180   9 H  s                37     -0.543474   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.766055D-01
-              MO Center= -2.9D-01, -1.4D-01, -1.8D-01, r^2= 6.3D+00
+ Vector   19  Occ=0.000000D+00  E= 1.582884D-01
+              MO Center= -1.2D-01,  2.3D-01, -1.6D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.634971   1 C  s                20     -1.155886   3 H  s         
-    37      0.797357   8 H  s                45     -0.766998  10 C  s         
-    52      0.737225  12 H  s                30     -0.718071   6 C  s         
-    22     -0.633855   4 H  s                24     -0.546678   5 H  s         
-    31     -0.448503   6 C  px               50      0.423313  11 H  s         
+    52     -0.850763  12 H  s                46      0.815131  10 C  px        
+    24     -0.723514   5 H  s                50      0.705517  11 H  s         
+    22      0.662440   4 H  s                39      0.649993   9 H  s         
+    37     -0.580172   8 H  s                20      0.563753   3 H  s         
+     8     -0.489687   1 C  py                7      0.448520   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 1.990680D-01
-              MO Center=  2.6D-01,  7.2D-01,  2.6D-02, r^2= 5.9D+00
+ Vector   20  Occ=0.000000D+00  E= 1.664287D-01
+              MO Center=  4.7D-01, -5.7D-01,  4.0D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.727156  10 C  s                30     -1.006226   6 C  s         
-    52     -1.009850  12 H  s                50     -0.966571  11 H  s         
-    35      0.702162   7 H  s                37      0.664363   8 H  s         
-    15     -0.634940   2 C  s                20     -0.594728   3 H  s         
-     9     -0.548691   1 C  pz               17     -0.401952   2 C  py        
+    35      1.043203   7 H  s                37     -0.857387   8 H  s         
+    32      0.671541   6 C  py               24      0.601514   5 H  s         
+     6      0.561368   1 C  s                45     -0.560524  10 C  s         
+     8      0.542939   1 C  py               22     -0.446031   4 H  s         
+    20     -0.430265   3 H  s                50      0.380103  11 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.057360D-01
-              MO Center= -3.4D-01, -8.6D-01,  2.0D-02, r^2= 5.2D+00
+ Vector   21  Occ=0.000000D+00  E= 1.835194D-01
+              MO Center= -6.0D-01,  6.0D-02, -2.9D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.378507   6 C  s                20     -1.185638   3 H  s         
-     9     -1.091462   1 C  pz               35     -0.857747   7 H  s         
-    24      0.778355   5 H  s                22      0.658769   4 H  s         
-    37     -0.653769   8 H  s                15     -0.491479   2 C  s         
-    18      0.395508   2 C  pz               39      0.396783   9 H  s         
+     6      1.683254   1 C  s                45     -1.572456  10 C  s         
+    24     -0.898093   5 H  s                20     -0.794373   3 H  s         
+    39      0.787194   9 H  s                52      0.751246  12 H  s         
+    50      0.707236  11 H  s                22     -0.697161   4 H  s         
+     7     -0.293200   1 C  px               37      0.292569   8 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.400194D-01
-              MO Center= -1.9D-01, -2.2D-01,  2.0D-01, r^2= 4.3D+00
+ Vector   22  Occ=0.000000D+00  E= 1.914892D-01
+              MO Center=  6.1D-01, -3.6D-01,  7.8D-02, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.535242   2 C  s                 6     -0.981288   1 C  s         
-    35      0.884773   7 H  s                47      0.860404  10 C  py        
-     8     -0.795784   1 C  py               45     -0.799062  10 C  s         
-    30     -0.767972   6 C  s                 7     -0.654031   1 C  px        
-    31      0.616050   6 C  px               22      0.539534   4 H  s         
+    30      1.497989   6 C  s                35     -0.907233   7 H  s         
+    37     -0.902751   8 H  s                45     -0.818640  10 C  s         
+    39      0.711680   9 H  s                52      0.612924  12 H  s         
+    24      0.569706   5 H  s                 6     -0.546506   1 C  s         
+    20      0.509107   3 H  s                22     -0.475331   4 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.442809D-01
-              MO Center=  2.2D-02,  3.2D-01,  2.0D-01, r^2= 5.9D+00
+ Vector   23  Occ=0.000000D+00  E= 1.993801D-01
+              MO Center= -4.2D-01, -1.5D-01,  4.9D-02, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.176491   2 C  s                46      1.034013  10 C  px        
-    50      1.026250  11 H  s                52     -1.008778  12 H  s         
-     7     -0.850481   1 C  px               24      0.777611   5 H  s         
-    35     -0.709956   7 H  s                37      0.706106   8 H  s         
-     6     -0.665233   1 C  s                32     -0.664444   6 C  py        
+    30      1.046289   6 C  s                20     -0.906054   3 H  s         
+    22      0.882357   4 H  s                 9     -0.867480   1 C  pz        
+    50      0.727518  11 H  s                35     -0.663049   7 H  s         
+    48     -0.599715  10 C  pz               39     -0.572727   9 H  s         
+    37     -0.525755   8 H  s                45     -0.476023  10 C  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.441767D-01
-              MO Center=  2.9D-01,  2.2D-01,  6.5D-02, r^2= 4.5D+00
+ Vector   24  Occ=0.000000D+00  E= 2.044197D-01
+              MO Center= -7.8D-01,  5.1D-01, -5.4D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.726089   2 C  py               16      1.536761   2 C  px        
-    47      1.483088  10 C  py               32     -1.432000   6 C  py        
-    45     -1.353106  10 C  s                 7      1.135514   1 C  px        
-    15      1.114698   2 C  s                37      1.008956   8 H  s         
-    35     -0.994281   7 H  s                 6      0.937269   1 C  s         
+    50     -1.083209  11 H  s                39      1.050718   9 H  s         
+    20     -0.910937   3 H  s                22      0.882452   4 H  s         
+    48      0.829971  10 C  pz                9     -0.717241   1 C  pz        
+    47      0.570964  10 C  py                8     -0.415570   1 C  py        
+    44      0.213067  10 C  pz               46     -0.200387  10 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 3.945988D-01
-              MO Center=  8.3D-01, -3.1D-01,  1.6D-01, r^2= 3.6D+00
+ Vector   25  Occ=0.000000D+00  E= 2.351218D-01
+              MO Center=  2.6D-01, -6.6D-02,  1.0D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.399740   6 C  s                16      2.240254   2 C  px        
-    31      2.188306   6 C  px               17     -1.762028   2 C  py        
-    15      1.515663   2 C  s                32     -0.981759   6 C  py        
-    47     -0.858112  10 C  py                8      0.825647   1 C  py        
-    46     -0.804008  10 C  px               52      0.748248  12 H  s         
+    52     -1.088854  12 H  s                24      1.010015   5 H  s         
+    46      0.878257  10 C  px               37      0.771732   8 H  s         
+    35     -0.696229   7 H  s                 8      0.622370   1 C  py        
+    22     -0.583287   4 H  s                50      0.527496  11 H  s         
+     7     -0.491760   1 C  px               32     -0.474493   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.448114D-01
-              MO Center= -4.5D-01,  8.1D-02, -5.2D-02, r^2= 3.5D+00
+ Vector   26  Occ=0.000000D+00  E= 2.492171D-01
+              MO Center= -2.5D-01, -2.4D-03, -1.0D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.623906   1 C  py               46     -0.533465  10 C  px        
-     4     -0.483464   1 C  py               42      0.402396  10 C  px        
-    31      0.398903   6 C  px               23      0.368933   5 H  s         
-    27     -0.364613   6 C  px                9     -0.351888   1 C  pz        
-    39      0.315189   9 H  s                49     -0.278310  11 H  s         
+    15      2.844912   2 C  s                 6     -1.138217   1 C  s         
+    45     -1.041603  10 C  s                 7     -0.939483   1 C  px        
+    47      0.912599  10 C  py               30     -0.689647   6 C  s         
+    16     -0.602785   2 C  px                8     -0.575549   1 C  py        
+    48     -0.513963  10 C  pz               18     -0.331207   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.448272D-01
+              MO Center=  2.7D-01, -1.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.797569   2 C  py                7      1.297330   1 C  px        
+    16      1.264587   2 C  px               32     -1.149268   6 C  py        
+     6      1.117056   1 C  s                37      1.121292   8 H  s         
+    45     -1.107578  10 C  s                47      1.112032  10 C  py        
+    35     -1.085553   7 H  s                18     -0.797896   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.351109D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.862391   6 C  s                16     -2.580381   2 C  px        
+    31     -2.393605   6 C  px               15     -2.324178   2 C  s         
+    18     -1.205952   2 C  pz               17      1.198691   2 C  py        
+    32      1.178937   6 C  py               33     -1.094117   6 C  pz        
+     8     -0.850774   1 C  py               46      0.811581  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.492140D-01
+              MO Center= -3.7D-01,  7.7D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.611916  10 C  px                8      0.565986   1 C  py        
+    42      0.464676  10 C  px                4     -0.443326   1 C  py        
+     9     -0.373887   1 C  pz               23      0.369876   5 H  s         
+    51      0.355004  12 H  s                27     -0.310948   6 C  px        
+     5      0.272536   1 C  pz               47     -0.272671  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.913835D-01
+              MO Center= -1.7D-01, -3.2D-01,  8.7D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.981934   1 C  px                3     -0.633740   1 C  px        
+    32     -0.612262   6 C  py               47      0.522869  10 C  py        
+    46     -0.440355  10 C  px               16      0.435563   2 C  px        
+    31     -0.410429   6 C  px               48     -0.384282  10 C  pz        
+    43     -0.347198  10 C  py               34     -0.312674   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.010033D-01
+              MO Center=  3.1D-01, -2.0D-01,  9.0D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.619745  10 C  py               29     -0.578262   6 C  pz        
+     9      0.552388   1 C  pz               33      0.483526   6 C  pz        
+    14     -0.422430   2 C  pz               16     -0.362570   2 C  px        
+    43     -0.354043  10 C  py                7     -0.315441   1 C  px        
+    48      0.288406  10 C  pz               13     -0.282598   2 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.110190D-01
+              MO Center=  8.0D-02,  1.9D-01, -6.8D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.782786  10 C  py               16      0.768023   2 C  px        
+    15     -0.692304   2 C  s                48      0.662380  10 C  pz        
+     8      0.607721   1 C  py                7      0.580204   1 C  px        
+    43      0.520065  10 C  py               18      0.462593   2 C  pz        
+    30     -0.463019   6 C  s                44     -0.444971  10 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.677054D-01
+              MO Center= -3.8D-01,  9.1D-02, -1.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.880935  10 C  pz                9      0.875309   1 C  pz        
+     8      0.548819   1 C  py               44      0.527945  10 C  pz        
+     5     -0.511439   1 C  pz               47     -0.495871  10 C  py        
+    19      0.338533   3 H  s                38     -0.338940   9 H  s         
+     4     -0.331609   1 C  py               21     -0.308119   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.119416D-01
+              MO Center=  7.1D-01, -3.9D-01,  3.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.821006   6 C  pz               29     -0.718929   6 C  pz        
+    32      0.494989   6 C  py               28     -0.437228   6 C  py        
+    18     -0.386521   2 C  pz               14      0.377320   2 C  pz        
+    17     -0.355838   2 C  py               16      0.273197   2 C  px        
+    48     -0.262392  10 C  pz               13      0.257268   2 C  py        
+
+ Vector   35  Occ=0.000000D+00  E= 8.406308D-01
+              MO Center=  8.9D-02, -1.8D-01,  9.4D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.037524   2 C  py               47      0.793686  10 C  py        
+     7      0.646357   1 C  px               13     -0.644138   2 C  py        
+    16      0.588775   2 C  px               48     -0.486394  10 C  pz        
+     8      0.468638   1 C  py               18     -0.447867   2 C  pz        
+    34      0.425324   7 H  s                23      0.384330   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.501007D-01
+              MO Center=  1.2D+00, -6.3D-01,  5.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.671894   8 H  s                31      0.651945   6 C  px        
+     7      0.551360   1 C  px               34     -0.547497   7 H  s         
+    12     -0.509320   2 C  px               30      0.493855   6 C  s         
+    27     -0.465278   6 C  px               46      0.344899  10 C  px        
+    16      0.316551   2 C  px               33      0.306641   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.983413D-01
+              MO Center= -8.1D-02,  7.5D-03,  3.6D-03, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.562554   2 C  px               18      1.338264   2 C  pz        
+    30     -1.317048   6 C  s                 9     -0.977948   1 C  pz        
+    46     -0.951664  10 C  px                6      0.762733   1 C  s         
+    45      0.737785  10 C  s                48     -0.636346  10 C  pz        
+     8      0.569606   1 C  py               24      0.556749   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.327463D-01
+              MO Center= -1.4D-01, -1.3D-02, -1.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.045743   1 C  py               48      1.046037  10 C  pz        
+    16      0.972541   2 C  px               17     -0.959800   2 C  py        
+     9      0.903557   1 C  pz               18     -0.810612   2 C  pz        
+    46     -0.757960  10 C  px               47      0.722915  10 C  py        
+    50     -0.675033  11 H  s                22     -0.666342   4 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.727654D-01
+              MO Center= -5.6D-01,  1.7D-01, -3.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.961728   2 C  px               30     -0.777761   6 C  s         
+    18      0.537322   2 C  pz               38      0.499572   9 H  s         
+    19      0.494052   3 H  s                46     -0.487710  10 C  px        
+    21      0.483600   4 H  s                49      0.483518  11 H  s         
+     8      0.467463   1 C  py               17     -0.464430   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.940267D-01
+              MO Center=  1.2D-01, -1.2D-01,  2.0D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.315260  10 C  px               17     -1.049258   2 C  py        
+     8      0.908298   1 C  py               52     -0.782034  12 H  s         
+    16     -0.774351   2 C  px               24      0.772037   5 H  s         
+     9     -0.745277   1 C  pz                6     -0.712262   1 C  s         
+    35      0.707754   7 H  s                37     -0.702095   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042694D+00
+              MO Center= -6.6D-01,  2.0D-01, -4.0D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.721089   3 H  s                18      0.691463   2 C  pz        
+    39      0.646406   9 H  s                50     -0.626105  11 H  s         
+    19     -0.584166   3 H  s                38     -0.572880   9 H  s         
+    22     -0.540704   4 H  s                49      0.535040  11 H  s         
+    21      0.527558   4 H  s                33     -0.387672   6 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053005D+00
+              MO Center=  8.4D-01, -5.2D-01,  4.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.444947   6 C  py               35      1.299042   7 H  s         
+    37     -1.255142   8 H  s                31      0.892407   6 C  px        
+    46     -0.768008  10 C  px               28     -0.720642   6 C  py        
+    22      0.597395   4 H  s                33     -0.593116   6 C  pz        
+     8     -0.578055   1 C  py               24     -0.510830   5 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077688D+00
+              MO Center= -9.2D-01,  3.1D-01, -6.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.017013   3 H  s                39     -1.021100   9 H  s         
+    50      0.891748  11 H  s                22     -0.875030   4 H  s         
+    38      0.640522   9 H  s                19     -0.621661   3 H  s         
+     9      0.580468   1 C  pz               48     -0.547896  10 C  pz        
+    49     -0.524387  11 H  s                21      0.516040   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.087678D+00
+              MO Center= -1.7D-01, -2.0D-01,  1.2D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.823413   5 H  s                51     -0.706808  12 H  s         
+    24     -0.642149   5 H  s                32     -0.604401   6 C  py        
+    52      0.502808  12 H  s                17     -0.484125   2 C  py        
+    31     -0.471566   6 C  px               46      0.450079  10 C  px        
+    16     -0.412966   2 C  px                7     -0.409801   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110809D+00
+              MO Center=  3.9D-01, -1.1D-01,  1.2D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.942657  12 H  s                24      0.914343   5 H  s         
+    51     -0.800874  12 H  s                23     -0.703204   5 H  s         
+    31      0.681305   6 C  px               37     -0.664904   8 H  s         
+    35     -0.606365   7 H  s                27     -0.418300   6 C  px        
+    30      0.390474   6 C  s                 6     -0.371629   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.146751D+00
+              MO Center= -6.7D-01,  3.4D-01, -3.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.860801  12 H  s                 8      0.799018   1 C  py        
+    47      0.786492  10 C  py               24      0.750867   5 H  s         
+    46      0.630650  10 C  px               45      0.587396  10 C  s         
+     6     -0.539274   1 C  s                50     -0.519465  11 H  s         
+    21     -0.505288   4 H  s                49      0.501477  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167490D+00
+              MO Center=  2.2D-01, -1.9D-01,  1.7D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.739031   2 C  px               30     -1.660264   6 C  s         
+    31      1.388384   6 C  px               17     -1.355123   2 C  py        
+    18      1.307732   2 C  pz               15      0.717000   2 C  s         
+    35     -0.713638   7 H  s                37     -0.711447   8 H  s         
+     6      0.691135   1 C  s                45      0.688148  10 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.424190D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.293665   6 C  s                26     -1.249568   6 C  s         
+    11     -0.930703   2 C  s                15      0.903014   2 C  s         
+    16     -0.809642   2 C  px               37     -0.617826   8 H  s         
+    35     -0.595444   7 H  s                41     -0.543742  10 C  s         
+     2     -0.539175   1 C  s                45      0.530466  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.510654D+00
+              MO Center=  6.4D-01, -4.2D-01,  3.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.082575   2 C  py               32     -2.211194   6 C  py        
+    16      2.190783   2 C  px               45     -1.439316  10 C  s         
+    31     -1.406318   6 C  px               18     -1.340740   2 C  pz        
+     6      1.330991   1 C  s                33      0.986122   6 C  pz        
+     7      0.853576   1 C  px               35     -0.771149   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742327D+00
+              MO Center=  4.5D-01, -2.6D-01,  1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.716467   6 C  s                 6     -1.976371   1 C  s         
+    45     -1.847340  10 C  s                15     -1.779378   2 C  s         
+    16     -1.746512   2 C  px               26     -1.308211   6 C  s         
+    41      0.963983  10 C  s                 2      0.927693   1 C  s         
+    31     -0.897170   6 C  px               11      0.713371   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.910945D+00
+              MO Center=  4.7D-02, -7.3D-02,  2.4D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.938330   2 C  s                45     -2.752931  10 C  s         
+     6     -2.606483   1 C  s                30     -2.184665   6 C  s         
+    11     -1.625834   2 C  s                41      0.976888  10 C  s         
+     2      0.927597   1 C  s                 7     -0.598605   1 C  px        
+    31      0.569408   6 C  px               52      0.497364  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034595D+00
+              MO Center= -5.4D-01,  1.4D-01, -2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.105614   1 C  s                45     -3.960958  10 C  s         
+    17      2.186427   2 C  py               16      1.605275   2 C  px        
+     2     -1.516889   1 C  s                41      1.467889  10 C  s         
+    18     -0.952204   2 C  pz               32     -0.865712   6 C  py        
+     7      0.758258   1 C  px               47      0.705735  10 C  py        
 
 
  center of mass
  --------------
- x =   0.02111561 y =   0.01090651 z =   0.11587109
+ x =   0.16202989 y =  -0.23559619 z =   0.09083048
 
  moments of inertia (a.u.)
  ------------------
-         196.473802797663         -11.866597688830          -1.259348738255
-         -11.866597688830         216.813107343181          33.525523359285
-          -1.259348738255          33.525523359285         377.281286041508
+         215.116863862605         -22.254696431968         -23.401536634667
+         -22.254696431968         251.464878097183          78.675487742266
+         -23.401536634667          78.675487742266         341.882087607747
 
      Multipole analysis of the density
      ---------------------------------
@@ -124772,19 +213786,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.332794     -0.083766     -0.083766     -0.165262
-     1   0 1 0     -0.118220     -0.128094     -0.128094      0.137969
-     1   0 0 1     -0.075450     -1.620235     -1.620235      3.165020
+     1   1 0 0     -0.157584     -2.097742     -2.097742      4.037900
+     1   0 1 0      0.059334      3.531682      3.531682     -7.004030
+     1   0 0 1     -0.113718     -1.134794     -1.134794      2.155870
 
-     2   2 0 0    -19.316975    -74.034054    -74.034054    128.751134
-     2   1 1 0      0.686698     -4.090386     -4.090386      8.867470
-     2   1 0 1     -0.427042     -0.326660     -0.326660      0.226278
-     2   0 2 0    -20.078429    -67.345639    -67.345639    114.612850
-     2   0 1 1      0.317857     10.340209     10.340209    -20.362560
-     2   0 0 2    -21.432436    -18.329920    -18.329920     15.227404
+     2   2 0 0    -19.094903    -71.200160    -71.200160    123.305417
+     2   1 1 0      0.259714     -6.846485     -6.846485     13.952683
+     2   1 0 1      0.155990     -7.089323     -7.089323     14.334637
+     2   0 2 0    -19.379526    -60.905512    -60.905512    102.431498
+     2   0 1 1     -0.792234     24.673785     24.673785    -50.139805
+     2   0 0 2    -20.432083    -31.887631    -31.887631     43.343178
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -124805,28 +213880,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.428051  -1.318779   0.306376   -0.001886   0.002435  -0.003983
-   2 C       0.138080   0.009721   0.312930   -0.010684   0.019833  -0.010200
-   3 H      -2.992003  -1.898664  -1.610611   -0.003090  -0.002365  -0.002549
-   4 H      -3.919150  -0.081912   1.034767   -0.001894   0.000424  -0.002153
-   5 H      -2.292954  -3.011618   1.469815    0.002871   0.002589  -0.001903
-   6 C       2.381328  -1.290020   0.403245    0.000242   0.003583  -0.028079
-   7 H       2.441757  -3.183494   1.115142   -0.002483   0.010319   0.005403
-   8 H       4.119538  -0.200259   0.256033   -0.001141   0.005586  -0.001380
-   9 H       0.729094   0.558704  -2.138075    0.026641  -0.063068   0.006839
-  10 C       0.135477   2.678433  -0.467164   -0.005896   0.010884   0.022431
-  11 H      -1.541322   3.815530  -0.001228   -0.003333   0.008930   0.017685
-  12 H       1.928777   3.663556  -0.293146    0.000653   0.000849  -0.002111
+   1 C      -2.252972  -1.557669   0.364760   -0.000131   0.000324   0.000349
+   2 C       0.316471  -0.303215   0.217846   -0.000510   0.000127   0.001057
+   3 H      -2.897183  -2.023546  -1.552147    0.001116   0.000829   0.000095
+   4 H      -3.661074  -0.272471   1.184470   -0.000676   0.000092  -0.000624
+   5 H      -2.198789  -3.293990   1.483624   -0.000156   0.000125  -0.000232
+   6 C       2.414833  -1.315564   1.184498   -0.000353  -0.000003   0.000754
+   7 H       2.428829  -3.116152   2.170431    0.001600  -0.000971  -0.000455
+   8 H       4.228841  -0.383001   0.961903   -0.000497   0.000107  -0.001049
+   9 H      -0.122900   1.757691  -3.257316    0.000266  -0.000662   0.000473
+  10 C       0.363980   2.143483  -1.276690   -0.000277  -0.000308   0.000393
+  11 H      -1.026106   3.502643  -0.554870    0.000233   0.000567  -0.000935
+  12 H       2.232414   3.022593  -1.222704   -0.000614  -0.000228   0.000175
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     6
- neb: final energy  -156.22962880788043     
+ neb: final energy  -156.37285585013962     
  neb: running bead                     7
 
                                  NWChem DFT Module
@@ -124836,6 +213911,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -124852,9 +213937,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -124883,7 +213968,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -124895,313 +213980,571 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    881.5
-   Time prior to 1st pass:    881.5
+   Time after variat. SCF:    140.1
+   Time prior to 1st pass:    140.1
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214686
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.943D+05 #integrals = 8.849D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1144872
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3219901330 -2.77D+02  1.35D-04  3.09D-05   882.9
- d= 0,ls=0.0,diis     2   -156.3219961463 -6.01D-06  5.32D-05  2.79D-06   883.2
- d= 0,ls=0.0,diis     3   -156.3219960884  5.79D-08  2.81D-05  3.47D-06   883.5
- d= 0,ls=0.0,diis     4   -156.3219965307 -4.42D-07  5.55D-06  1.35D-07   883.8
- d= 0,ls=0.0,diis     5   -156.3219965474 -1.67D-08  1.36D-06  3.94D-09   884.1
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3219965480 -5.98D-10  2.66D-07  1.12D-10   884.4
- d= 0,ls=0.0,diis     7   -156.3219965480 -1.84D-11  1.06D-07  9.61D-12   884.7
+ d= 0,ls=0.0,diis     1   -156.3730141720 -2.76D+02  2.12D-06  1.12D-08   140.1
+ d= 0,ls=0.0,diis     2   -156.3730141743 -2.33D-09  9.32D-07  9.78D-10   140.1
 
 
-         Total DFT energy =     -156.321996548039
-      One electron energy =     -446.939753476798
-           Coulomb energy =      194.717983467260
-    Exchange-Corr. energy =      -24.586875155599
- Nuclear repulsion energy =      120.486648617097
+         Total DFT energy =     -156.373014174338
+      One electron energy =     -444.597317121281
+           Coulomb energy =      193.563987456880
+    Exchange-Corr. energy =      -24.589405238937
+ Nuclear repulsion energy =      119.249720729001
 
- Numeric. integr. density =       32.000022049824
+ Numeric. integr. density =       31.999994777619
 
-     Total iterative time =      3.2s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009356D+01
-              MO Center=  1.3D+00, -6.7D-01,  3.0D-01, r^2= 2.9D-02
+ Vector    1  Occ=2.000000D+00  E=-1.013011D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.1D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985407   6 C  s         
+    10      0.985524   2 C  s                11      0.109948   2 C  s         
+    15     -0.094801   2 C  s                30      0.032954   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.215846D-01
-              MO Center=  8.8D-02,  9.2D-02,  1.3D-02, r^2= 1.6D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011306D+01
+              MO Center= -9.2D-01, -4.4D-01,  2.1D-02, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.370681   2 C  s                45      0.255068  10 C  s         
-     6      0.192367   1 C  s                10     -0.163827   2 C  s         
-    11      0.162810   2 C  s                30      0.160568   6 C  s         
+     1      0.884328   1 C  s                40     -0.437227  10 C  s         
+     2      0.101934   1 C  s                 6     -0.088334   1 C  s         
+    41     -0.051919  10 C  s                45      0.048937  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.958495D-01
-              MO Center= -7.9D-01, -2.7D-01,  6.6D-02, r^2= 2.4D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011242D+01
+              MO Center= -7.7D-02,  7.5D-01, -5.1D-01, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.559242   1 C  s                45     -0.300709  10 C  s         
-     1     -0.182879   1 C  s                 2      0.172887   1 C  s         
+    40      0.883784  10 C  s                 1      0.436159   1 C  s         
+    41      0.099812  10 C  s                45     -0.080792  10 C  s         
+     2      0.047748   1 C  s                 6     -0.034903   1 C  s         
+    10      0.026239   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.733899D-01
-              MO Center=  5.7D-01,  9.4D-02,  7.6D-02, r^2= 2.5D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010177D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.423273   6 C  s                45     -0.400047  10 C  s         
-    26      0.170700   6 C  s                25     -0.164133   6 C  s         
+    25      0.985086   6 C  s                26      0.106424   6 C  s         
+    30     -0.080881   6 C  s                15      0.025141   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.181716D-01
-              MO Center=  3.3D-01,  8.8D-02,  9.7D-02, r^2= 3.7D+00
+ Vector    5  Occ=2.000000D+00  E=-8.029106D-01
+              MO Center=  1.1D-01, -1.4D-01,  5.7D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.476958   2 C  s                30     -0.284396   6 C  s         
-    45     -0.248108  10 C  s                 6     -0.181500   1 C  s         
-    43     -0.180638  10 C  py               27     -0.169355   6 C  px        
+    15      0.333070   2 C  s                 6      0.240411   1 C  s         
+    45      0.239085  10 C  s                30      0.198577   6 C  s         
+    11      0.171651   2 C  s                10     -0.161990   2 C  s         
+    26      0.113236   6 C  s                25     -0.102577   6 C  s         
+     1     -0.099664   1 C  s                40     -0.100007  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.654697D-01
-              MO Center= -5.6D-02,  3.0D-01, -6.6D-02, r^2= 3.1D+00
+ Vector    6  Occ=2.000000D+00  E=-6.901118D-01
+              MO Center= -4.9D-01,  5.4D-02, -1.9D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.180321  10 C  py               49      0.154830  11 H  s         
+     6      0.480149   1 C  s                45     -0.442377  10 C  s         
+     1     -0.157378   1 C  s                 2      0.148833   1 C  s         
+    40      0.144846  10 C  s                41     -0.136682  10 C  s         
+    13     -0.104333   2 C  py               23      0.095920   5 H  s         
+    51     -0.090559  12 H  s                19      0.088914   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.458263D-01
-              MO Center=  1.5D-01, -7.1D-02,  1.6D-01, r^2= 3.5D+00
+ Vector    7  Occ=2.000000D+00  E=-6.787063D-01
+              MO Center=  4.4D-01, -1.9D-01,  1.5D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.206800   1 C  py               42     -0.193330  10 C  px        
-    12     -0.190109   2 C  px               27      0.180026   6 C  px        
-    30      0.159222   6 C  s         
+    30      0.416348   6 C  s                45     -0.321744  10 C  s         
+     6     -0.259727   1 C  s                26      0.172748   6 C  s         
+    25     -0.163819   6 C  s                12      0.157301   2 C  px        
+    40      0.105063  10 C  s                41     -0.100855  10 C  s         
+    34      0.095301   7 H  s                36      0.094178   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.322282D-01
-              MO Center= -1.2D-01, -2.0D-01,  5.8D-02, r^2= 3.2D+00
+ Vector    8  Occ=2.000000D+00  E=-5.207398D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.210166   6 C  py               44      0.169867  10 C  pz        
-    21      0.153883   4 H  s         
+    15      0.463803   2 C  s                30     -0.282819   6 C  s         
+     6     -0.188003   1 C  s                45     -0.184715  10 C  s         
+    27     -0.178090   6 C  px                3      0.140314   1 C  px        
+    43     -0.139843  10 C  py               11      0.138798   2 C  s         
+    10     -0.134508   2 C  s                34     -0.127631   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.927790D-01
-              MO Center= -7.9D-01, -3.3D-01, -1.2D-01, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.514350D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.311318   1 C  pz                9      0.248168   1 C  pz        
-    19     -0.208086   3 H  s                20     -0.196404   3 H  s         
+    28      0.219252   6 C  py                3     -0.174515   1 C  px        
+    13      0.156903   2 C  py               34     -0.148965   7 H  s         
+    32      0.141539   6 C  py               36      0.138067   8 H  s         
+    27      0.133099   6 C  px               12      0.125037   2 C  px        
+    42      0.125243  10 C  px               35     -0.119932   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.735632D-01
-              MO Center= -1.5D-01, -2.6D-01,  2.4D-01, r^2= 3.9D+00
+ Vector   10  Occ=2.000000D+00  E=-4.438056D-01
+              MO Center=  1.5D-01, -2.0D-01,  1.1D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.206256   1 C  py               27     -0.194488   6 C  px        
-     3     -0.185554   1 C  px               21      0.181853   4 H  s         
-    22      0.177317   4 H  s                36     -0.167270   8 H  s         
-     8      0.165252   1 C  py               37     -0.162008   8 H  s         
-    42      0.159721  10 C  px        
+     4      0.198039   1 C  py               27      0.190236   6 C  px        
+    12     -0.184730   2 C  px               42     -0.183248  10 C  px        
+    23     -0.154788   5 H  s                51     -0.146243  12 H  s         
+     8      0.141859   1 C  py               46     -0.134752  10 C  px        
+    30      0.124443   6 C  s                16     -0.121934   2 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.563648D-01
-              MO Center= -8.4D-02,  5.9D-01, -2.0D-02, r^2= 3.1D+00
+ Vector   11  Occ=2.000000D+00  E=-4.299107D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.0D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.251990  10 C  px               12      0.242521   2 C  px        
-    46     -0.203479  10 C  px                3     -0.202280   1 C  px        
-    52     -0.198255  12 H  s                51     -0.186283  12 H  s         
-    27     -0.161045   6 C  px                7     -0.159114   1 C  px        
+     5      0.210981   1 C  pz               44      0.210396  10 C  pz        
+     9      0.155114   1 C  pz               48      0.155486  10 C  pz        
+    38     -0.141201   9 H  s                19     -0.140024   3 H  s         
+    14      0.134342   2 C  pz               21      0.134303   4 H  s         
+    49      0.132581  11 H  s                 4      0.129610   1 C  py        
 
- Vector   15  Occ=2.000000D+00  E=-3.240026D-01
-              MO Center=  1.4D-01,  1.5D-01,  1.3D-02, r^2= 2.9D+00
+ Vector   12  Occ=2.000000D+00  E=-3.840483D-01
+              MO Center= -7.3D-01,  2.5D-01, -4.0D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.298553   2 C  py               44      0.221644  10 C  pz        
-    17      0.218524   2 C  py               43     -0.207522  10 C  py        
-    48      0.182717  10 C  pz               47     -0.156748  10 C  py        
-     4     -0.154730   1 C  py               35      0.151682   7 H  s         
+     5      0.240432   1 C  pz               44     -0.233753  10 C  pz        
+     9      0.192381   1 C  pz               48     -0.186568  10 C  pz        
+    38      0.169399   9 H  s                19     -0.165809   3 H  s         
+    21      0.156642   4 H  s                39      0.154209   9 H  s         
+    49     -0.152741  11 H  s                20     -0.150537   3 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.234175D-01
-              MO Center=  6.1D-01, -2.0D-01,  1.2D-01, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.692650D-01
+              MO Center=  5.5D-02, -7.7D-02,  4.3D-02, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.369849   6 C  pz               29      0.335448   6 C  pz        
-    18      0.329794   2 C  pz               14      0.288630   2 C  pz        
-    48     -0.185357  10 C  pz               44     -0.182490  10 C  pz        
-    39      0.153119   9 H  s         
+    42      0.246856  10 C  px                4      0.196264   1 C  py        
+    46      0.194285  10 C  px               51      0.174926  12 H  s         
+    23     -0.172134   5 H  s                52      0.164913  12 H  s         
+    24     -0.162877   5 H  s                 8      0.154627   1 C  py        
+    28     -0.154306   6 C  py                5     -0.126811   1 C  pz        
 
- Vector   17  Occ=0.000000D+00  E= 3.005330D-02
-              MO Center=  4.1D-01, -3.1D-01,  1.4D-01, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.652120D-01
+              MO Center= -8.6D-02, -2.4D-02, -2.9D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.637288   2 C  pz               33     -0.584116   6 C  pz        
-    20      0.448645   3 H  s                39      0.385227   9 H  s         
-    14      0.368364   2 C  pz               29     -0.295009   6 C  pz        
-     6     -0.210904   1 C  s                 9      0.172847   1 C  pz        
-    52     -0.159440  12 H  s                32     -0.157288   6 C  py        
+    12      0.229744   2 C  px               27     -0.207275   6 C  px        
+     3     -0.203979   1 C  px               42     -0.179372  10 C  px        
+     7     -0.157297   1 C  px               46     -0.153678  10 C  px        
+    16      0.144488   2 C  px               50      0.117754  11 H  s         
+    31     -0.114132   6 C  px               22      0.113024   4 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.062757D-01
-              MO Center= -3.2D-01,  5.7D-01, -3.4D-01, r^2= 4.9D+00
+ Vector   15  Occ=2.000000D+00  E=-3.340749D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.188187  10 C  s                 6      0.976704   1 C  s         
-    39     -0.898495   9 H  s                50     -0.702828  11 H  s         
-    22     -0.679653   4 H  s                20     -0.474467   3 H  s         
-    30      0.443763   6 C  s                37     -0.433732   8 H  s         
-    15      0.421993   2 C  s                48     -0.420117  10 C  pz        
+    13      0.227670   2 C  py               43     -0.217796  10 C  py        
+     3     -0.202878   1 C  px               47     -0.170134  10 C  py        
+    12      0.156873   2 C  px               17      0.156842   2 C  py        
+     7     -0.155603   1 C  px               37     -0.153748   8 H  s         
+     4     -0.152590   1 C  py               35      0.153333   7 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.488733D-01
-              MO Center=  2.5D-01,  1.3D-01,  9.8D-03, r^2= 5.5D+00
+ Vector   16  Occ=2.000000D+00  E=-2.415912D-01
+              MO Center=  5.9D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.958652   5 H  s                52      0.865540  12 H  s         
-     6     -0.852314   1 C  s                39     -0.760558   9 H  s         
-    37      0.665499   8 H  s                30     -0.595523   6 C  s         
-    46     -0.565190  10 C  px               48     -0.520787  10 C  pz        
-    31     -0.453366   6 C  px               35      0.433834   7 H  s         
+    33      0.328077   6 C  pz               29      0.302362   6 C  pz        
+    18      0.268364   2 C  pz               14      0.262857   2 C  pz        
+    32      0.182527   6 C  py               28      0.169290   6 C  py        
+    13      0.155855   2 C  py               17      0.153790   2 C  py        
+    39      0.127863   9 H  s                20      0.127159   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.654051D-01
-              MO Center=  2.2D-01,  2.7D-01,  1.7D-02, r^2= 5.4D+00
+ Vector   17  Occ=0.000000D+00  E= 3.544763D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.959497   7 H  s                50      0.934112  11 H  s         
-    46      0.753630  10 C  px               39     -0.666901   9 H  s         
-    52     -0.664145  12 H  s                32      0.582348   6 C  py        
-    48     -0.536328  10 C  pz               37     -0.489337   8 H  s         
-     7      0.477529   1 C  px               22      0.353222   4 H  s         
+    33     -0.551778   6 C  pz               18      0.521376   2 C  pz        
+    14      0.319606   2 C  pz               17      0.312012   2 C  py        
+    32     -0.310363   6 C  py               29     -0.294757   6 C  pz        
+    39      0.284505   9 H  s                20      0.280488   3 H  s         
+    22     -0.243264   4 H  s                50     -0.233886  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.710508D-01
-              MO Center= -3.4D-01, -2.5D-01,  1.2D-01, r^2= 5.3D+00
+ Vector   18  Occ=0.000000D+00  E= 1.199284D-01
+              MO Center= -2.0D-01,  3.8D-02, -1.1D-01, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.018882   4 H  s                 8     -0.902222   1 C  py        
-    37      0.893340   8 H  s                24     -0.843387   5 H  s         
-    45      0.679209  10 C  s                39     -0.655709   9 H  s         
-    47     -0.495736  10 C  py               30     -0.482005   6 C  s         
-    32     -0.441402   6 C  py               20     -0.368787   3 H  s         
+     6      1.247462   1 C  s                45      1.229713  10 C  s         
+    52     -0.694751  12 H  s                24     -0.676115   5 H  s         
+    30      0.658004   6 C  s                22     -0.641622   4 H  s         
+    50     -0.631534  11 H  s                20     -0.626991   3 H  s         
+    39     -0.614597   9 H  s                37     -0.540707   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.791028D-01
-              MO Center= -7.7D-01, -2.2D-01, -1.3D-01, r^2= 5.8D+00
+ Vector   19  Occ=0.000000D+00  E= 1.581233D-01
+              MO Center= -1.4D-01,  2.0D-01, -1.6D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.844191   1 C  s                20     -1.115466   3 H  s         
-    22     -0.934600   4 H  s                45     -0.915745  10 C  s         
-    30     -0.667307   6 C  s                37      0.537066   8 H  s         
-    52      0.526114  12 H  s                50      0.513759  11 H  s         
-    24     -0.482344   5 H  s                35      0.458792   7 H  s         
+    52     -0.839840  12 H  s                46      0.812895  10 C  px        
+    24     -0.732561   5 H  s                50      0.696246  11 H  s         
+    22      0.656281   4 H  s                39      0.658286   9 H  s         
+    20      0.584181   3 H  s                37     -0.561985   8 H  s         
+     8     -0.497191   1 C  py                7      0.446546   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.001307D-01
-              MO Center=  6.8D-01,  6.8D-01,  1.1D-01, r^2= 5.5D+00
+ Vector   20  Occ=0.000000D+00  E= 1.663316D-01
+              MO Center=  5.0D-01, -5.4D-01,  3.8D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.457862  10 C  s                30     -1.280253   6 C  s         
-    52     -1.081877  12 H  s                35      0.914350   7 H  s         
-    50     -0.903904  11 H  s                37      0.734473   8 H  s         
-    48      0.595891  10 C  pz               17     -0.457326   2 C  py        
-    15     -0.437340   2 C  s                39      0.371290   9 H  s         
+    35      1.029477   7 H  s                37     -0.876449   8 H  s         
+    32      0.667490   6 C  py               24      0.591495   5 H  s         
+     6      0.556053   1 C  s                45     -0.555831  10 C  s         
+     8      0.538218   1 C  py               22     -0.433238   4 H  s         
+    20     -0.423511   3 H  s                52     -0.400016  12 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.091428D-01
-              MO Center= -9.5D-01, -7.0D-01, -1.4D-01, r^2= 4.3D+00
+ Vector   21  Occ=0.000000D+00  E= 1.834558D-01
+              MO Center= -6.0D-01,  8.8D-02, -2.9D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.321339   3 H  s                 9      1.215083   1 C  pz        
-    24     -0.934742   5 H  s                30     -0.792545   6 C  s         
-    22     -0.639278   4 H  s                39     -0.524126   9 H  s         
-    15      0.485861   2 C  s                35      0.467739   7 H  s         
-    18     -0.403849   2 C  pz               50      0.397114  11 H  s         
+     6      1.677558   1 C  s                45     -1.586469  10 C  s         
+    24     -0.882066   5 H  s                20     -0.781275   3 H  s         
+    39      0.781882   9 H  s                52      0.763293  12 H  s         
+    22     -0.717420   4 H  s                50      0.717147  11 H  s         
+     7     -0.299335   1 C  px               47     -0.291756  10 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.349614D-01
-              MO Center= -3.6D-02, -2.0D-02,  2.4D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.925101D-01
+              MO Center=  6.9D-01, -4.2D-01,  1.5D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.987613   7 H  s                50     -0.916143  11 H  s         
-    22      0.881919   4 H  s                24     -0.822124   5 H  s         
-    46     -0.820290  10 C  px                8     -0.772371   1 C  py        
-    52      0.714115  12 H  s                32      0.607920   6 C  py        
-    37     -0.601601   8 H  s                45     -0.575533  10 C  s         
+    30      1.566630   6 C  s                35     -0.947451   7 H  s         
+    37     -0.929811   8 H  s                45     -0.812924  10 C  s         
+    39      0.647940   9 H  s                52      0.632429  12 H  s         
+    24      0.600163   5 H  s                 6     -0.595493   1 C  s         
+    20      0.481368   3 H  s                22     -0.424945   4 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.564470D-01
-              MO Center= -4.2D-01,  3.1D-02,  3.5D-02, r^2= 3.7D+00
+ Vector   23  Occ=0.000000D+00  E= 1.987168D-01
+              MO Center= -4.6D-01, -3.0D-02, -2.0D-02, r^2= 5.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.772593   2 C  s                 6     -1.190472   1 C  s         
-     7     -1.083963   1 C  px               47      0.976610  10 C  py        
-    45     -0.906942  10 C  s                16     -0.681247   2 C  px        
-    30     -0.682303   6 C  s                52     -0.526855  12 H  s         
-    46      0.493317  10 C  px                8     -0.447599   1 C  py        
+    30      0.960016   6 C  s                20     -0.885933   3 H  s         
+    22      0.883211   4 H  s                 9     -0.851906   1 C  pz        
+    50      0.791493  11 H  s                48     -0.660618  10 C  pz        
+    39     -0.653515   9 H  s                35     -0.603708   7 H  s         
+    37     -0.493097   8 H  s                45     -0.440250  10 C  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.381434D-01
-              MO Center=  3.5D-01,  4.0D-02,  4.3D-02, r^2= 4.7D+00
+ Vector   24  Occ=0.000000D+00  E= 2.042866D-01
+              MO Center= -8.3D-01,  4.6D-01, -5.2D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.817999   2 C  py               47      1.318658  10 C  py        
-    32     -1.303489   6 C  py               45     -1.251121  10 C  s         
-    16      1.198449   2 C  px               37      1.193802   8 H  s         
-     7      1.168572   1 C  px               35     -1.031947   7 H  s         
-     6      0.994069   1 C  s                31     -0.571840   6 C  px        
+    50      1.056233  11 H  s                39     -1.035044   9 H  s         
+    20      0.942112   3 H  s                22     -0.918170   4 H  s         
+    48     -0.819935  10 C  pz                9      0.746923   1 C  pz        
+    47     -0.544531  10 C  py                8      0.434202   1 C  py        
+    44     -0.210884  10 C  pz                5      0.195494   1 C  pz        
 
- Vector   28  Occ=0.000000D+00  E= 4.050447D-01
-              MO Center=  9.7D-01, -5.0D-01,  2.6D-01, r^2= 3.3D+00
+ Vector   25  Occ=0.000000D+00  E= 2.352532D-01
+              MO Center=  2.6D-01, -9.4D-02,  1.0D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.920352   6 C  s                16      2.690219   2 C  px        
-    31      2.363303   6 C  px               15      2.281812   2 C  s         
-    17     -1.340170   2 C  py               32     -1.310250   6 C  py        
-     8      0.864504   1 C  py               46     -0.743750  10 C  px        
-     6      0.554987   1 C  s                52      0.555032  12 H  s         
+    52     -1.083975  12 H  s                24      1.019247   5 H  s         
+    46      0.880338  10 C  px               37      0.769342   8 H  s         
+    35     -0.704831   7 H  s                 8      0.610997   1 C  py        
+    22     -0.559919   4 H  s                50      0.518278  11 H  s         
+     7     -0.505398   1 C  px               32     -0.478493   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.489566D-01
-              MO Center= -5.3D-01,  2.5D-01, -8.1D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.491337D-01
+              MO Center= -2.5D-01,  2.2D-03, -1.1D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.614060   1 C  py               47     -0.554563  10 C  py        
-     4     -0.489981   1 C  py               46     -0.451354  10 C  px        
-    42      0.393081  10 C  px               23      0.351654   5 H  s         
-    27     -0.331641   6 C  px               51      0.332741  12 H  s         
-    15     -0.325650   2 C  s                 9     -0.319899   1 C  pz        
+    15      2.845182   2 C  s                 6     -1.130425   1 C  s         
+    45     -1.050543  10 C  s                 7     -0.929752   1 C  px        
+    47      0.919779  10 C  py               30     -0.688147   6 C  s         
+    16     -0.602373   2 C  px                8     -0.584773   1 C  py        
+    48     -0.514544  10 C  pz               18     -0.321292   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.448070D-01
+              MO Center=  2.6D-01, -1.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.800770   2 C  py                7      1.298992   1 C  px        
+    16      1.265764   2 C  px               32     -1.148445   6 C  py        
+     6      1.119261   1 C  s                37      1.118359   8 H  s         
+    45     -1.111271  10 C  s                47      1.112389  10 C  py        
+    35     -1.089445   7 H  s                18     -0.798227   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.356420D-01
+              MO Center=  1.0D+00, -5.9D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.860122   6 C  s                16     -2.570639   2 C  px        
+    31     -2.390720   6 C  px               15     -2.326846   2 C  s         
+    18     -1.218174   2 C  pz               17      1.200361   2 C  py        
+    32      1.167702   6 C  py               33     -1.115390   6 C  pz        
+     8     -0.847743   1 C  py               46      0.812320  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.490785D-01
+              MO Center= -3.7D-01,  8.2D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.617610  10 C  px                8      0.570690   1 C  py        
+    42      0.467470  10 C  px                4     -0.446420   1 C  py        
+     9     -0.369887   1 C  pz               23      0.368319   5 H  s         
+    51      0.356527  12 H  s                27     -0.305695   6 C  px        
+     5      0.271509   1 C  pz               47     -0.268902  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.917063D-01
+              MO Center= -1.4D-01, -2.8D-01,  7.2D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.963367   1 C  px                3     -0.619577   1 C  px        
+    32     -0.610121   6 C  py               47      0.552031  10 C  py        
+    46     -0.429215  10 C  px               31     -0.413896   6 C  px        
+    16      0.405506   2 C  px               48     -0.397200  10 C  pz        
+    43     -0.366002  10 C  py               17      0.317719   2 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.014593D-01
+              MO Center=  3.2D-01, -2.3D-01,  1.2D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.575677   6 C  pz                9      0.545204   1 C  pz        
+    47      0.546899  10 C  py               33      0.485806   6 C  pz        
+    14     -0.439095   2 C  pz               48      0.342828  10 C  pz        
+    43     -0.309527  10 C  py               16     -0.297755   2 C  px        
+     7     -0.290332   1 C  px               13     -0.287243   2 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.106008D-01
+              MO Center=  4.1D-02,  1.8D-01, -8.2D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.813090  10 C  py               16      0.806778   2 C  px        
+    15     -0.705075   2 C  s                48      0.631863  10 C  pz        
+     7      0.625596   1 C  px                8      0.605100   1 C  py        
+    43      0.535886  10 C  py               30     -0.482985   6 C  s         
+     3     -0.472957   1 C  px               18      0.467659   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.678101D-01
+              MO Center= -3.8D-01,  8.5D-02, -1.3D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.879636   1 C  pz               48     -0.881132  10 C  pz        
+     8      0.542871   1 C  py               44      0.524547  10 C  pz        
+     5     -0.513562   1 C  pz               47     -0.503281  10 C  py        
+    19      0.334799   3 H  s                38     -0.334008   9 H  s         
+     4     -0.325127   1 C  py               21     -0.312434   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.124238D-01
+              MO Center=  7.2D-01, -4.0D-01,  3.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.826200   6 C  pz               29     -0.720801   6 C  pz        
+    32      0.495685   6 C  py               28     -0.435539   6 C  py        
+    18     -0.419058   2 C  pz               14      0.391253   2 C  pz        
+    17     -0.343327   2 C  py               13      0.256443   2 C  py        
+    38     -0.251948   9 H  s                19     -0.245369   3 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.411864D-01
+              MO Center=  6.3D-02, -1.6D-01,  7.2D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.037321   2 C  py               47      0.799576  10 C  py        
+     7      0.657118   1 C  px               13     -0.641332   2 C  py        
+    16      0.610945   2 C  px                8      0.479056   1 C  py        
+    48     -0.480304  10 C  pz               18     -0.452602   2 C  pz        
+    34      0.404397   7 H  s                23      0.387242   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.497490D-01
+              MO Center=  1.2D+00, -6.5D-01,  5.9D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.674412   8 H  s                31      0.655730   6 C  px        
+    34     -0.561188   7 H  s                 7      0.532476   1 C  px        
+    30      0.501764   6 C  s                12     -0.497603   2 C  px        
+    27     -0.468297   6 C  px               46      0.342055  10 C  px        
+    33      0.307946   6 C  pz               16      0.292179   2 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.993704D-01
+              MO Center= -9.1D-02,  5.6D-03, -1.4D-02, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.651307   2 C  px               30     -1.381479   6 C  s         
+    18      1.253474   2 C  pz               46     -1.022387  10 C  px        
+     9     -0.913732   1 C  pz                6      0.784925   1 C  s         
+    45      0.759425  10 C  s                 8      0.645282   1 C  py        
+    24      0.576432   5 H  s                52      0.567156  12 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.314601D-01
+              MO Center= -1.3D-01, -1.9D-02, -9.5D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.106196  10 C  pz                9      0.992000   1 C  pz        
+     8      0.983547   1 C  py               17     -0.924510   2 C  py        
+    18     -0.925691   2 C  pz               16      0.823386   2 C  px        
+    47      0.734525  10 C  py               46     -0.654767  10 C  px        
+    50     -0.649559  11 H  s                22     -0.641571   4 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.726172D-01
+              MO Center= -5.6D-01,  1.8D-01, -3.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.960215   2 C  px               30     -0.774388   6 C  s         
+    18      0.523223   2 C  pz               38      0.498481   9 H  s         
+    19      0.493323   3 H  s                46     -0.491573  10 C  px        
+    21      0.485260   4 H  s                49      0.485923  11 H  s         
+     8      0.464076   1 C  py               17     -0.465653   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.938907D-01
+              MO Center=  1.2D-01, -1.2D-01,  2.6D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.319264  10 C  px               17     -1.050102   2 C  py        
+     8      0.917848   1 C  py               52     -0.778766  12 H  s         
+    24      0.771851   5 H  s                16     -0.766778   2 C  px        
+     9     -0.733450   1 C  pz                6     -0.710536   1 C  s         
+    35      0.704885   7 H  s                37     -0.701026   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043106D+00
+              MO Center= -7.0D-01,  2.2D-01, -3.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.711592   3 H  s                18      0.688476   2 C  pz        
+    39      0.642698   9 H  s                50     -0.630087  11 H  s         
+    19     -0.584534   3 H  s                22     -0.574332   4 H  s         
+    38     -0.570054   9 H  s                21      0.541135   4 H  s         
+    49      0.542405  11 H  s                14     -0.385144   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053008D+00
+              MO Center=  8.8D-01, -5.3D-01,  4.9D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.453354   6 C  py               35      1.307803   7 H  s         
+    37     -1.274835   8 H  s                31      0.922203   6 C  px        
+    46     -0.765914  10 C  px               28     -0.724114   6 C  py        
+    33     -0.607807   6 C  pz                8     -0.571867   1 C  py        
+    22      0.550490   4 H  s                24     -0.511092   5 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077609D+00
+              MO Center= -9.5D-01,  3.4D-01, -6.3D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.011273   9 H  s                20      1.005229   3 H  s         
+    50      0.911620  11 H  s                22     -0.896016   4 H  s         
+    38      0.630719   9 H  s                19     -0.613190   3 H  s         
+     9      0.584961   1 C  pz               48     -0.560059  10 C  pz        
+    49     -0.542250  11 H  s                21      0.532585   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.087128D+00
+              MO Center= -1.4D-01, -1.6D-01,  8.6D-02, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.810673   5 H  s                51     -0.726540  12 H  s         
+    24     -0.628811   5 H  s                32     -0.591391   6 C  py        
+    52      0.527904  12 H  s                17     -0.493704   2 C  py        
+    31     -0.451478   6 C  px               46      0.445099  10 C  px        
+    16     -0.409044   2 C  px                7     -0.398683   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110519D+00
+              MO Center=  3.6D-01, -1.4D-01,  1.3D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.942844  12 H  s                24      0.926244   5 H  s         
+    51     -0.791208  12 H  s                23     -0.722053   5 H  s         
+    31      0.676090   6 C  px               37     -0.657687   8 H  s         
+    35     -0.604231   7 H  s                27     -0.416259   6 C  px        
+    30      0.390374   6 C  s                 6     -0.358142   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.146120D+00
+              MO Center= -6.7D-01,  3.2D-01, -3.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.856587  12 H  s                 8      0.801056   1 C  py        
+    47      0.771703  10 C  py               24      0.762541   5 H  s         
+    46      0.635338  10 C  px               45      0.580647  10 C  s         
+     6     -0.542641   1 C  s                50     -0.504182  11 H  s         
+    21     -0.499579   4 H  s                49      0.496415  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167345D+00
+              MO Center=  2.3D-01, -2.0D-01,  1.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.739203   2 C  px               30     -1.658582   6 C  s         
+    31      1.392435   6 C  px               17     -1.347238   2 C  py        
+    18      1.322468   2 C  pz               15      0.716782   2 C  s         
+    35     -0.720237   7 H  s                37     -0.718248   8 H  s         
+     6      0.686899   1 C  s                45      0.687579  10 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.423851D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.291573   6 C  s                26     -1.248881   6 C  s         
+    11     -0.931093   2 C  s                15      0.903866   2 C  s         
+    16     -0.804880   2 C  px               37     -0.615772   8 H  s         
+    35     -0.597624   7 H  s                41     -0.543364  10 C  s         
+     2     -0.539825   1 C  s                45      0.526382  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.512096D+00
+              MO Center=  6.4D-01, -4.2D-01,  3.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.087396   2 C  py               32     -2.203263   6 C  py        
+    16      2.188338   2 C  px               31     -1.426261   6 C  px        
+    45     -1.424831  10 C  s                18     -1.347679   2 C  pz        
+     6      1.338717   1 C  s                33      0.982872   6 C  pz        
+     7      0.859392   1 C  px               35     -0.764618   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742172D+00
+              MO Center=  4.5D-01, -2.6D-01,  1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.722635   6 C  s                 6     -1.960484   1 C  s         
+    45     -1.857298  10 C  s                15     -1.784402   2 C  s         
+    16     -1.726983   2 C  px               26     -1.310109   6 C  s         
+    41      0.959874  10 C  s                 2      0.929304   1 C  s         
+    31     -0.911021   6 C  px               18     -0.726303   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.911553D+00
+              MO Center=  4.5D-02, -8.1D-02,  2.2D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.939677   2 C  s                45     -2.738553  10 C  s         
+     6     -2.624666   1 C  s                30     -2.185496   6 C  s         
+    11     -1.624639   2 C  s                41      0.972558  10 C  s         
+     2      0.935517   1 C  s                 7     -0.601707   1 C  px        
+    31      0.572842   6 C  px               52      0.499344  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034969D+00
+              MO Center= -5.3D-01,  1.4D-01, -2.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.099045   1 C  s                45     -3.984816  10 C  s         
+    17      2.205148   2 C  py               16      1.606512   2 C  px        
+     2     -1.511116   1 C  s                41      1.472630  10 C  s         
+    18     -0.962540   2 C  pz               32     -0.870128   6 C  py        
+     7      0.759442   1 C  px               47      0.711586  10 C  py        
 
 
  center of mass
  --------------
- x =   0.03071356 y =  -0.01411219 z =   0.14147242
+ x =   0.16349932 y =  -0.23719364 z =   0.08716439
 
  moments of inertia (a.u.)
  ------------------
-         195.189821663786         -13.812219889959          -6.215553118840
-         -13.812219889959         221.922418129227          42.837129407051
-          -6.215553118840          42.837129407051         369.053157554314
+         215.522403952115         -22.414190580116         -23.573824089151
+         -22.414190580116         251.316536313176          78.814282219962
+         -23.573824089151          78.814282219962         341.704514173543
 
      Multipole analysis of the density
      ---------------------------------
@@ -125210,19 +214553,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.208739     -0.093585     -0.093585     -0.021569
-     1   0 1 0      0.012239      0.118595      0.118595     -0.224951
-     1   0 0 1     -0.129956     -1.909162     -1.909162      3.688367
+     1   1 0 0     -0.158840     -2.117282     -2.117282      4.075724
+     1   0 1 0      0.063885      3.553665      3.553665     -7.043444
+     1   0 0 1     -0.105314     -1.091358     -1.091358      2.077402
 
-     2   2 0 0    -19.107981    -73.612065    -73.612065    128.116150
-     2   1 1 0      0.342276     -4.780066     -4.780066      9.902407
-     2   1 0 1     -0.323463     -1.754680     -1.754680      3.185897
-     2   0 2 0    -19.322269    -65.313654    -65.313654    111.305040
-     2   0 1 1      0.157427     13.207364     13.207364    -26.257301
-     2   0 0 2    -21.249170    -20.103346    -20.103346     18.957522
+     2   2 0 0    -19.101521    -71.089238    -71.089238    123.076955
+     2   1 1 0      0.271141     -6.891880     -6.891880     14.054901
+     2   1 0 1      0.170366     -7.140787     -7.140787     14.451940
+     2   0 2 0    -19.391429    -60.973543    -60.973543    102.555657
+     2   0 1 1     -0.795615     24.710535     24.710535    -50.216684
+     2   0 0 2    -20.414477    -31.955006    -31.955006     43.495535
 
 
- Parallel integral file used      21 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -125243,28 +214647,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.420415  -1.323912   0.316877   -0.002143   0.002973  -0.006399
-   2 C       0.160862  -0.066113   0.448041   -0.002691   0.008938  -0.017692
-   3 H      -2.966150  -1.815831  -1.641230   -0.005859  -0.002690  -0.003485
-   4 H      -3.914802  -0.079071   1.037416   -0.002207   0.001761  -0.003150
-   5 H      -2.346323  -3.057835   1.415311    0.005509   0.005377  -0.002201
-   6 C       2.376195  -1.264754   0.568474    0.001552   0.001961  -0.018078
-   7 H       2.499652  -3.211958   1.134193   -0.003871   0.007918   0.003092
-   8 H       4.103877  -0.184229   0.241255    0.000210   0.006420  -0.004624
-   9 H       0.419340   1.338268  -2.379320    0.019390  -0.061709   0.022508
-  10 C       0.176252   2.559962  -0.625505   -0.005631   0.014021   0.010626
-  11 H      -1.484448   3.720562  -0.087963   -0.004766   0.010556   0.019812
-  12 H       1.909916   3.634049  -0.278614    0.000506   0.004474  -0.000408
+   1 C      -2.249103  -1.561899   0.361382   -0.000079   0.000268   0.000258
+   2 C       0.320412  -0.308426   0.203207   -0.000459   0.000082   0.000782
+   3 H      -2.920066  -2.011020  -1.550289    0.000874   0.000681   0.000094
+   4 H      -3.643157  -0.281408   1.211981   -0.000477   0.000106  -0.000511
+   5 H      -2.183791  -3.307283   1.465602   -0.000098   0.000133  -0.000214
+   6 C       2.414084  -1.315092   1.185502   -0.000301  -0.000011   0.000580
+   7 H       2.415646  -3.108289   2.184539    0.001312  -0.000779  -0.000294
+   8 H       4.230151  -0.382994   0.978307   -0.000400   0.000113  -0.000808
+   9 H      -0.168889   1.781550  -3.253993    0.000248  -0.000515   0.000308
+  10 C       0.364353   2.144080  -1.280919   -0.000266  -0.000271   0.000297
+  11 H      -0.995353   3.510626  -0.515410    0.000225   0.000439  -0.000658
+  12 H       2.242708   3.003396  -1.258368   -0.000579  -0.000245   0.000166
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     7
- neb: final energy  -156.32199654803941     
+ neb: final energy  -156.37301417433804     
  neb: running bead                     8
 
                                  NWChem DFT Module
@@ -125274,6 +214678,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -125290,9 +214704,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -125321,7 +214735,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -125333,317 +214747,571 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    885.4
-   Time prior to 1st pass:    885.4
+   Time after variat. SCF:    140.5
+   Time prior to 1st pass:    140.5
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214606
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.927D+05 #integrals = 8.817D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1144436
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3610975280 -2.76D+02  1.27D-04  3.64D-05   886.0
- d= 0,ls=0.0,diis     2   -156.3611058529 -8.32D-06  2.59D-05  5.42D-07   886.3
- d= 0,ls=0.0,diis     3   -156.3611058962 -4.33D-08  1.20D-05  6.28D-07   886.6
- d= 0,ls=0.0,diis     4   -156.3611059752 -7.90D-08  3.14D-06  2.68D-08   887.9
- d= 0,ls=0.0,diis     5   -156.3611059780 -2.85D-09  1.19D-06  5.54D-09   888.6
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3611059788 -7.45D-10  2.01D-07  6.78D-11   888.9
- d= 0,ls=0.0,diis     7   -156.3611059788 -1.02D-11  7.83D-08  5.21D-12   889.2
+ d= 0,ls=0.0,diis     1   -156.3731347566 -2.76D+02  1.99D-06  7.90D-09   140.5
+ d= 0,ls=0.0,diis     2   -156.3731347578 -1.24D-09  1.36D-06  3.14D-09   140.6
 
 
-         Total DFT energy =     -156.361105978767
-      One electron energy =     -446.010077013870
-           Coulomb energy =      194.279175725744
-    Exchange-Corr. energy =      -24.599374916056
- Nuclear repulsion energy =      119.969170225415
+         Total DFT energy =     -156.373134757835
+      One electron energy =     -444.588639505882
+           Coulomb energy =      193.559654821331
+    Exchange-Corr. energy =      -24.589373919182
+ Nuclear repulsion energy =      119.245223845898
 
- Numeric. integr. density =       31.999982188819
+ Numeric. integr. density =       31.999995094986
 
-     Total iterative time =      3.8s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009852D+01
-              MO Center=  1.3D+00, -6.5D-01,  3.4D-01, r^2= 3.1D-02
+ Vector    1  Occ=2.000000D+00  E=-1.013008D+01
+              MO Center=  1.7D-01, -1.7D-01,  1.0D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985195   6 C  s         
+    10      0.985521   2 C  s                11      0.109944   2 C  s         
+    15     -0.094813   2 C  s                30      0.033006   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.089331D-01
-              MO Center=  6.1D-02,  5.2D-02,  3.7D-02, r^2= 1.7D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011305D+01
+              MO Center= -8.3D-01, -3.2D-01, -3.4D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.340888   2 C  s                45      0.253009  10 C  s         
-     6      0.221198   1 C  s                30      0.185291   6 C  s         
-    11      0.168327   2 C  s                10     -0.162083   2 C  s         
+     1      0.850441   1 C  s                40     -0.500041  10 C  s         
+     2      0.098197   1 C  s                 6     -0.085531   1 C  s         
+    41     -0.058997  10 C  s                45      0.054650  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.916193D-01
-              MO Center= -7.4D-01, -1.3D-01,  1.1D-02, r^2= 2.6D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011246D+01
+              MO Center= -1.6D-01,  6.3D-01, -4.6D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.537342   1 C  s                45     -0.352100  10 C  s         
-     1     -0.176179   1 C  s                 2      0.166798   1 C  s         
+    40      0.849826  10 C  s                 1      0.499014   1 C  s         
+    41      0.095804  10 C  s                45     -0.077142  10 C  s         
+     2      0.055004   1 C  s                 6     -0.041153   1 C  s         
+    10      0.027004   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.768520D-01
-              MO Center=  5.0D-01,  1.3D-01,  3.3D-02, r^2= 2.6D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010173D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.413014   6 C  s                45     -0.401932  10 C  s         
-    26      0.169059   6 C  s                25     -0.161516   6 C  s         
+    25      0.985088   6 C  s                26      0.106426   6 C  s         
+    30     -0.080904   6 C  s                15      0.025153   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.171765D-01
-              MO Center=  3.7D-01, -1.4D-01,  1.2D-01, r^2= 3.5D+00
+ Vector    5  Occ=2.000000D+00  E=-8.028854D-01
+              MO Center=  1.1D-01, -1.4D-01,  5.6D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.476877   2 C  s                30     -0.285370   6 C  s         
-    45     -0.202798  10 C  s                 6     -0.185577   1 C  s         
-    27     -0.184242   6 C  px               43     -0.156501  10 C  py        
+    15      0.333011   2 C  s                 6      0.240144   1 C  s         
+    45      0.239193  10 C  s                30      0.198757   6 C  s         
+    11      0.171710   2 C  s                10     -0.162015   2 C  s         
+    26      0.113380   6 C  s                25     -0.102710   6 C  s         
+     1     -0.099640   1 C  s                40     -0.099896  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.527084D-01
-              MO Center=  3.0D-01, -9.6D-02,  1.3D-01, r^2= 3.3D+00
+ Vector    6  Occ=2.000000D+00  E=-6.901519D-01
+              MO Center= -4.8D-01,  7.4D-02, -2.0D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.242384   6 C  py                3     -0.158868   1 C  px        
-    34     -0.159060   7 H  s                32      0.151329   6 C  py        
+     6      0.475410   1 C  s                45     -0.447847  10 C  s         
+     1     -0.155821   1 C  s                 2      0.147341   1 C  s         
+    40      0.146678  10 C  s                41     -0.138478  10 C  s         
+    13     -0.106027   2 C  py               23      0.095252   5 H  s         
+    51     -0.091356  12 H  s                19      0.087783   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.442406D-01
-              MO Center=  8.6D-02, -4.1D-03,  9.6D-02, r^2= 3.5D+00
+ Vector    7  Occ=2.000000D+00  E=-6.786509D-01
+              MO Center=  4.3D-01, -2.1D-01,  1.6D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.200115   1 C  py               27      0.195231   6 C  px        
-    12     -0.163111   2 C  px               42     -0.162238  10 C  px        
-    43     -0.154861  10 C  py               23     -0.151601   5 H  s         
-    51     -0.152042  12 H  s         
+    30      0.416608   6 C  s                45     -0.313902  10 C  s         
+     6     -0.268718   1 C  s                26      0.172839   6 C  s         
+    25     -0.163909   6 C  s                12      0.158526   2 C  px        
+    40      0.102549  10 C  s                41     -0.098507  10 C  s         
+    34      0.095255   7 H  s                36      0.094429   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.356211D-01
-              MO Center= -4.1D-01,  3.3D-01, -2.0D-01, r^2= 2.9D+00
+ Vector    8  Occ=2.000000D+00  E=-5.207229D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.245149  10 C  pz               38     -0.177292   9 H  s         
-    48      0.173355  10 C  pz                5      0.161647   1 C  pz        
-    39     -0.158999   9 H  s         
+    15      0.463842   2 C  s                30     -0.282844   6 C  s         
+     6     -0.187494   1 C  s                45     -0.185104  10 C  s         
+    27     -0.177569   6 C  px                3      0.140044   1 C  px        
+    43     -0.140111  10 C  py               11      0.138836   2 C  s         
+    10     -0.134528   2 C  s                34     -0.127298   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.874796D-01
-              MO Center= -9.2D-01, -1.8D-02, -2.5D-01, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.515335D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.311832   1 C  pz                9      0.248938   1 C  pz        
-    19     -0.210085   3 H  s                20     -0.197604   3 H  s         
-    44     -0.185892  10 C  pz        
+    28      0.217253   6 C  py                3     -0.174250   1 C  px        
+    13      0.158496   2 C  py               34     -0.147502   7 H  s         
+    32      0.140283   6 C  py               36      0.139755   8 H  s         
+    27      0.137451   6 C  px               12      0.121648   2 C  px        
+    42      0.122071  10 C  px               35     -0.118920   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.718686D-01
-              MO Center= -3.1D-01, -3.7D-01,  2.5D-01, r^2= 3.7D+00
+ Vector   10  Occ=2.000000D+00  E=-4.436993D-01
+              MO Center=  1.6D-01, -1.9D-01,  1.0D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.221623   1 C  py               27     -0.200982   6 C  px        
-     3     -0.187324   1 C  px                8      0.178592   1 C  py        
-    23     -0.171705   5 H  s                21      0.170726   4 H  s         
-    22      0.167368   4 H  s                24     -0.158534   5 H  s         
-    36     -0.154790   8 H  s                37     -0.152568   8 H  s         
+     4      0.197501   1 C  py               12     -0.187548   2 C  px        
+    27      0.187419   6 C  px               42     -0.186543  10 C  px        
+    23     -0.153711   5 H  s                51     -0.147517  12 H  s         
+     8      0.141403   1 C  py               46     -0.137147  10 C  px        
+    30      0.124742   6 C  s                16     -0.123959   2 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.612526D-01
-              MO Center=  6.6D-02,  7.2D-01, -8.3D-02, r^2= 2.9D+00
+ Vector   11  Occ=2.000000D+00  E=-4.298821D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.0D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.273921  10 C  px               12     -0.239202   2 C  px        
-    46      0.225845  10 C  px               51      0.184884  12 H  s         
-    52      0.185377  12 H  s                 3      0.178224   1 C  px        
-    27      0.164758   6 C  px               50     -0.159261  11 H  s         
-    49     -0.150953  11 H  s         
+     5      0.211699   1 C  pz               44      0.211477  10 C  pz        
+     9      0.155785   1 C  pz               48      0.156205  10 C  pz        
+    38     -0.139941   9 H  s                19     -0.138912   3 H  s         
+    14      0.134690   2 C  pz               21      0.135285   4 H  s         
+    49      0.134187  11 H  s                 4      0.128478   1 C  py        
 
- Vector   15  Occ=2.000000D+00  E=-3.301396D-01
-              MO Center=  1.9D-01, -3.9D-02,  8.3D-02, r^2= 3.1D+00
+ Vector   12  Occ=2.000000D+00  E=-3.841272D-01
+              MO Center= -7.3D-01,  2.5D-01, -3.9D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.280351   2 C  py               43     -0.233572  10 C  py        
-    17      0.193835   2 C  py               47     -0.179916  10 C  py        
-     4     -0.171331   1 C  py               28     -0.168329   6 C  py        
-    35      0.164314   7 H  s                44      0.164327  10 C  pz        
-     3     -0.152265   1 C  px        
+     5      0.239455   1 C  pz               44     -0.234953  10 C  pz        
+     9      0.191619   1 C  pz               48     -0.187730  10 C  pz        
+    38      0.166900   9 H  s                19     -0.164300   3 H  s         
+    21      0.158604   4 H  s                49     -0.155784  11 H  s         
+    39      0.151837   9 H  s                20     -0.149208   3 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.372577D-01
-              MO Center=  5.7D-01, -2.8D-01,  1.9D-01, r^2= 2.1D+00
+ Vector   13  Occ=2.000000D+00  E=-3.692239D-01
+              MO Center=  5.1D-02, -9.4D-02,  3.8D-02, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.366983   6 C  pz               29      0.339319   6 C  pz        
-    18      0.318017   2 C  pz               14      0.299389   2 C  pz        
+    42      0.245196  10 C  px                4      0.196168   1 C  py        
+    46      0.192946  10 C  px               51      0.174422  12 H  s         
+    23     -0.173325   5 H  s                24     -0.163967   5 H  s         
+    52      0.164575  12 H  s                 8      0.154698   1 C  py        
+    28     -0.153929   6 C  py                5     -0.129296   1 C  pz        
 
- Vector   17  Occ=0.000000D+00  E= 3.293540D-02
-              MO Center=  4.4D-01, -2.8D-01,  1.7D-01, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.650493D-01
+              MO Center= -8.1D-02, -2.4D-02, -3.8D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.606531   6 C  pz               18      0.586065   2 C  pz        
-    20      0.404358   3 H  s                14      0.359415   2 C  pz        
-    39      0.351995   9 H  s                29     -0.315533   6 C  pz        
-    17      0.175691   2 C  py               32     -0.165608   6 C  py        
-     6     -0.162376   1 C  s                 9      0.154724   1 C  pz        
+    12      0.229047   2 C  px               27     -0.205769   6 C  px        
+     3     -0.203769   1 C  px               42     -0.180458  10 C  px        
+     7     -0.157329   1 C  px               46     -0.154543  10 C  px        
+    16      0.144089   2 C  px               50      0.115469  11 H  s         
+    31     -0.113197   6 C  px               22      0.111225   4 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.170816D-01
-              MO Center= -3.4D-01,  2.8D-01, -1.1D-01, r^2= 6.0D+00
+ Vector   15  Occ=2.000000D+00  E=-3.342100D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.244453   1 C  s                45      1.180364  10 C  s         
-    22     -0.729733   4 H  s                50     -0.659773  11 H  s         
-    39     -0.638154   9 H  s                52     -0.619580  12 H  s         
-    24     -0.608248   5 H  s                30      0.590686   6 C  s         
-    20     -0.579497   3 H  s                37     -0.561773   8 H  s         
+    13      0.227617   2 C  py               43     -0.219318  10 C  py        
+     3     -0.203747   1 C  px               47     -0.171376  10 C  py        
+    12      0.157268   2 C  px                7     -0.156201   1 C  px        
+    17      0.156904   2 C  py               35      0.153387   7 H  s         
+    37     -0.153623   8 H  s                 4     -0.151313   1 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.586286D-01
-              MO Center=  2.3D-02,  5.2D-01, -1.5D-02, r^2= 5.5D+00
+ Vector   16  Occ=2.000000D+00  E=-2.416483D-01
+              MO Center=  5.9D-01, -3.7D-01,  2.9D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.939077  12 H  s                46     -0.813030  10 C  px        
-    24      0.706279   5 H  s                50     -0.705513  11 H  s         
-    37      0.689287   8 H  s                22     -0.647603   4 H  s         
-    39     -0.585539   9 H  s                30     -0.501568   6 C  s         
-     7     -0.484238   1 C  px                8      0.472362   1 C  py        
+    33      0.325883   6 C  pz               29      0.300526   6 C  pz        
+    18      0.267089   2 C  pz               14      0.262861   2 C  pz        
+    32      0.185045   6 C  py               28      0.171352   6 C  py        
+    13      0.155733   2 C  py               17      0.154712   2 C  py        
+    20      0.126486   3 H  s                39      0.127055   9 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.690380D-01
-              MO Center=  3.5D-01, -6.0D-01,  3.1D-01, r^2= 5.1D+00
+ Vector   17  Occ=0.000000D+00  E= 3.556435D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.154302   7 H  s                32      0.768269   6 C  py        
-    24      0.732194   5 H  s                37     -0.709638   8 H  s         
-     8      0.641635   1 C  py               50      0.497598  11 H  s         
-    22     -0.383448   4 H  s                48     -0.366512  10 C  pz        
-    52     -0.360895  12 H  s                46      0.348660  10 C  px        
+    33     -0.549284   6 C  pz               18      0.522544   2 C  pz        
+    14      0.319237   2 C  pz               32     -0.314185   6 C  py        
+    17      0.311450   2 C  py               29     -0.293904   6 C  pz        
+    39      0.276603   9 H  s                20      0.273743   3 H  s         
+    22     -0.249479   4 H  s                50     -0.242726  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.791715D-01
-              MO Center=  1.8D-02, -1.5D-01, -2.0D-01, r^2= 5.7D+00
+ Vector   18  Occ=0.000000D+00  E= 1.199322D-01
+              MO Center= -1.9D-01,  2.9D-02, -1.1D-01, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.048740   6 C  s                37     -0.876673   8 H  s         
-    20      0.783732   3 H  s                39      0.756052   9 H  s         
-    24      0.674122   5 H  s                 6     -0.624221   1 C  s         
-    50     -0.596120  11 H  s                 8      0.577113   1 C  py        
-    22     -0.543015   4 H  s                35     -0.516500   7 H  s         
+     6      1.244421   1 C  s                45      1.231548  10 C  s         
+    52     -0.695183  12 H  s                24     -0.681255   5 H  s         
+    30      0.659854   6 C  s                22     -0.635401   4 H  s         
+    20     -0.626177   3 H  s                50     -0.628116  11 H  s         
+    39     -0.616835   9 H  s                37     -0.537009   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.834570D-01
-              MO Center= -7.9D-01,  2.9D-01, -3.2D-01, r^2= 5.6D+00
+ Vector   19  Occ=0.000000D+00  E= 1.580381D-01
+              MO Center= -1.7D-01,  1.6D-01, -1.6D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.753173   1 C  s                45     -1.566638  10 C  s         
-    39      1.015578   9 H  s                22     -0.900437   4 H  s         
-    20     -0.784699   3 H  s                24     -0.678822   5 H  s         
-    52      0.658924  12 H  s                50      0.534045  11 H  s         
-    48      0.376156  10 C  pz                7     -0.283896   1 C  px        
+    52      0.826012  12 H  s                46     -0.807796  10 C  px        
+    24      0.745078   5 H  s                50     -0.685391  11 H  s         
+    39     -0.663763   9 H  s                22     -0.654366   4 H  s         
+    20     -0.605985   3 H  s                37      0.536177   8 H  s         
+     8      0.508235   1 C  py                7     -0.445556   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.032760D-01
-              MO Center=  1.2D-01, -6.7D-02,  1.3D-01, r^2= 6.1D+00
+ Vector   20  Occ=0.000000D+00  E= 1.662229D-01
+              MO Center=  5.3D-01, -5.1D-01,  3.7D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.378050   6 C  s                35     -0.906821   7 H  s         
-    45     -0.871246  10 C  s                 9     -0.718494   1 C  pz        
-    20     -0.721241   3 H  s                37     -0.693947   8 H  s         
-    52      0.679100  12 H  s                50      0.660060  11 H  s         
-    22      0.644052   4 H  s                48     -0.561195  10 C  pz        
+    35      1.011444   7 H  s                37     -0.899101   8 H  s         
+    32      0.661297   6 C  py               24      0.575180   5 H  s         
+     6      0.550820   1 C  s                45     -0.550460  10 C  s         
+     8      0.529470   1 C  py               52     -0.429538  12 H  s         
+    22     -0.416290   4 H  s                20     -0.413563   3 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.083467D-01
-              MO Center= -8.4D-01,  3.5D-01, -3.8D-01, r^2= 4.7D+00
+ Vector   21  Occ=0.000000D+00  E= 1.833445D-01
+              MO Center= -5.9D-01,  1.2D-01, -2.9D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.097380   3 H  s                 9      0.952307   1 C  pz        
-    39     -0.944463   9 H  s                50      0.930580  11 H  s         
-    48     -0.799366  10 C  pz               22     -0.661791   4 H  s         
-    24     -0.561706   5 H  s                45     -0.506814  10 C  s         
-    52      0.491343  12 H  s                47     -0.403782  10 C  py        
+     6      1.668856   1 C  s                45     -1.602118  10 C  s         
+    24     -0.862806   5 H  s                39      0.776016   9 H  s         
+    52      0.777231  12 H  s                20     -0.770190   3 H  s         
+    22     -0.735010   4 H  s                50      0.728082  11 H  s         
+     7     -0.304832   1 C  px               47     -0.299059  10 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.328324D-01
-              MO Center=  2.6D-02,  4.6D-02,  2.4D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.934408D-01
+              MO Center=  8.3D-01, -5.0D-01,  2.6D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.942457   5 H  s                52     -0.919013  12 H  s         
-    35     -0.859753   7 H  s                46      0.849793  10 C  px        
-    22     -0.803383   4 H  s                 8      0.795521   1 C  py        
-    50      0.785866  11 H  s                37      0.638590   8 H  s         
-    15     -0.623638   2 C  s                45      0.574926  10 C  s         
+    30      1.662813   6 C  s                35     -1.001003   7 H  s         
+    37     -0.977362   8 H  s                45     -0.818825  10 C  s         
+     6     -0.660986   1 C  s                52      0.661978  12 H  s         
+    24      0.640008   5 H  s                39      0.550048   9 H  s         
+    20      0.420378   3 H  s                 8      0.375126   1 C  py        
 
- Vector   26  Occ=0.000000D+00  E= 2.572753D-01
-              MO Center= -3.5D-01,  8.4D-02, -5.0D-02, r^2= 3.7D+00
+ Vector   23  Occ=0.000000D+00  E= 1.981311D-01
+              MO Center= -5.7D-01,  9.8D-02, -1.2D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.814628   2 C  s                 6     -1.128496   1 C  s         
-     7     -1.052823   1 C  px               45     -1.025279  10 C  s         
-    47      1.006291  10 C  py               30     -0.739992   6 C  s         
-    16     -0.636952   2 C  px               52     -0.461273  12 H  s         
-     8     -0.456124   1 C  py               46      0.451294  10 C  px        
+    22     -0.905398   4 H  s                20      0.889880   3 H  s         
+     9      0.850996   1 C  pz               50     -0.851838  11 H  s         
+    30     -0.797940   6 C  s                39      0.744560   9 H  s         
+    48      0.724112  10 C  pz               35      0.498412   7 H  s         
+    47      0.435488  10 C  py               37      0.417679   8 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.437366D-01
-              MO Center=  2.8D-01,  2.7D-02,  4.2D-02, r^2= 4.8D+00
+ Vector   24  Occ=0.000000D+00  E= 2.041215D-01
+              MO Center= -8.7D-01,  4.2D-01, -5.1D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.857829   2 C  py               32     -1.299036   6 C  py        
-    47      1.267930  10 C  py               16      1.235888   2 C  px        
-     7      1.229551   1 C  px               37      1.181828   8 H  s         
-    45     -1.178483  10 C  s                35     -1.040816   7 H  s         
-     6      1.032807   1 C  s                31     -0.594793   6 C  px        
+    50      1.034194  11 H  s                39     -1.020940   9 H  s         
+    20      0.963553   3 H  s                22     -0.945126   4 H  s         
+    48     -0.812396  10 C  pz                9      0.768152   1 C  pz        
+    47     -0.521100  10 C  py                8      0.448691   1 C  py        
+    44     -0.209390  10 C  pz                5      0.200424   1 C  pz        
 
- Vector   28  Occ=0.000000D+00  E= 4.180492D-01
-              MO Center=  9.9D-01, -5.1D-01,  2.9D-01, r^2= 3.3D+00
+ Vector   25  Occ=0.000000D+00  E= 2.353567D-01
+              MO Center=  2.6D-01, -1.2D-01,  1.1D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.940131   6 C  s                16      2.732086   2 C  px        
-    31      2.441979   6 C  px               15      2.292229   2 C  s         
-    17     -1.361290   2 C  py               32     -1.332334   6 C  py        
-     8      0.907157   1 C  py               46     -0.766272  10 C  px        
-    52      0.579344  12 H  s                 6      0.558570   1 C  s         
+    52     -1.076317  12 H  s                24      1.029037   5 H  s         
+    46      0.880456  10 C  px               37      0.764933   8 H  s         
+    35     -0.716626   7 H  s                 8      0.600180   1 C  py        
+    22     -0.537668   4 H  s                 7     -0.520084   1 C  px        
+    50      0.508488  11 H  s                32     -0.482606   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.524661D-01
-              MO Center= -4.5D-01,  1.6D-01, -3.3D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.490344D-01
+              MO Center= -2.4D-01,  7.8D-03, -1.1D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.579430   1 C  py               46     -0.485147  10 C  px        
-     4     -0.465886   1 C  py               47     -0.415266  10 C  py        
-    42      0.398392  10 C  px               27     -0.379206   6 C  px        
-    23      0.370339   5 H  s                51      0.334245  12 H  s         
-     7     -0.291381   1 C  px               21     -0.291172   4 H  s         
+    15      2.844780   2 C  s                 6     -1.118573   1 C  s         
+    45     -1.059974  10 C  s                47      0.926943  10 C  py        
+     7     -0.918600   1 C  px               30     -0.689493   6 C  s         
+    16     -0.599627   2 C  px                8     -0.593810   1 C  py        
+    48     -0.515316  10 C  pz               18     -0.311280   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.448189D-01
+              MO Center=  2.6D-01, -2.0D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.804586   2 C  py                7      1.300818   1 C  px        
+    16      1.266626   2 C  px               32     -1.146945   6 C  py        
+     6      1.121208   1 C  s                37      1.114849   8 H  s         
+    45     -1.115431  10 C  s                47      1.112635  10 C  py        
+    35     -1.093884   7 H  s                18     -0.798874   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.360510D-01
+              MO Center=  1.0D+00, -5.9D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.857489   6 C  s                16     -2.558964   2 C  px        
+    31     -2.386375   6 C  px               15     -2.330061   2 C  s         
+    18     -1.230966   2 C  pz               17      1.202344   2 C  py        
+    32      1.156380   6 C  py               33     -1.137081   6 C  pz        
+     8     -0.843783   1 C  py               46      0.812524  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.489083D-01
+              MO Center= -3.7D-01,  8.5D-02, -1.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.623339  10 C  px                8      0.575445   1 C  py        
+    42      0.469831  10 C  px                4     -0.449873   1 C  py        
+     9     -0.365635   1 C  pz               23      0.366460   5 H  s         
+    51      0.358044  12 H  s                27     -0.299906   6 C  px        
+     5      0.270405   1 C  pz               47     -0.265555  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.920225D-01
+              MO Center= -1.0D-01, -2.3D-01,  5.3D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.941599   1 C  px               32     -0.608403   6 C  py        
+     3     -0.602307   1 C  px               47      0.583956  10 C  py        
+    31     -0.418118   6 C  px               46     -0.416138  10 C  px        
+    48     -0.413933  10 C  pz               43     -0.386868  10 C  py        
+    16      0.370678   2 C  px               17      0.337531   2 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.017734D-01
+              MO Center=  3.4D-01, -2.5D-01,  1.4D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.567105   6 C  pz                9      0.534169   1 C  pz        
+    33      0.486377   6 C  pz               47      0.463004  10 C  py        
+    14     -0.455132   2 C  pz               48      0.401637  10 C  pz        
+    13     -0.289540   2 C  py                5     -0.267640   1 C  pz        
+    32      0.263884   6 C  py               28     -0.257526   6 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.103194D-01
+              MO Center= -6.3D-03,  1.4D-01, -8.9D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.844803   2 C  px               47     -0.839359  10 C  py        
+    15     -0.715754   2 C  s                 7      0.678088   1 C  px        
+     8      0.597525   1 C  py               48      0.588635  10 C  pz        
+    43      0.548677  10 C  py                3     -0.507520   1 C  px        
+    30     -0.501265   6 C  s                18      0.468517   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.679331D-01
+              MO Center= -3.7D-01,  8.1D-02, -1.4D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.882575   1 C  pz               48     -0.882071  10 C  pz        
+     8      0.536550   1 C  py               44      0.521583  10 C  pz        
+     5     -0.515069   1 C  pz               47     -0.510101  10 C  py        
+    19      0.330535   3 H  s                38     -0.329484   9 H  s         
+     4     -0.318432   1 C  py               21     -0.316221   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.127614D-01
+              MO Center=  7.2D-01, -4.1D-01,  3.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.830347   6 C  pz               29     -0.722761   6 C  pz        
+    32      0.495941   6 C  py               18     -0.449077   2 C  pz        
+    28     -0.433811   6 C  py               14      0.402974   2 C  pz        
+    17     -0.328874   2 C  py               13      0.254571   2 C  py        
+    38     -0.250112   9 H  s                19     -0.244085   3 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.417494D-01
+              MO Center=  2.5D-02, -1.3D-01,  4.2D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.039609   2 C  py               47      0.805486  10 C  py        
+     7      0.678003   1 C  px               16      0.641745   2 C  px        
+    13     -0.636787   2 C  py                8      0.491149   1 C  py        
+    48     -0.473221  10 C  pz               18     -0.457055   2 C  pz        
+    23      0.391567   5 H  s                51     -0.374065  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.493561D-01
+              MO Center=  1.2D+00, -6.7D-01,  6.1D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.675590   8 H  s                31      0.660803   6 C  px        
+    34     -0.582713   7 H  s                30      0.511578   6 C  s         
+     7      0.497781   1 C  px               12     -0.478032   2 C  px        
+    27     -0.471631   6 C  px               46      0.335358  10 C  px        
+    33      0.312649   6 C  pz               32     -0.267089   6 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 9.001989D-01
+              MO Center= -9.9D-02, -2.0D-03, -3.1D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.725453   2 C  px               30     -1.431192   6 C  s         
+    18      1.150735   2 C  pz               46     -1.086682  10 C  px        
+     9     -0.832775   1 C  pz                6      0.799281   1 C  s         
+    45      0.777805  10 C  s                 8      0.720159   1 C  py        
+    17     -0.656383   2 C  py               24      0.592377   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.305845D-01
+              MO Center= -1.3D-01, -2.2D-02, -8.6D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.162157  10 C  pz                9      1.082702   1 C  pz        
+    18     -1.041138   2 C  pz                8      0.909976   1 C  py        
+    17     -0.874099   2 C  py               47      0.741945  10 C  py        
+    16      0.652633   2 C  px               50     -0.619871  11 H  s         
+    22     -0.613674   4 H  s                46     -0.537235  10 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 9.724287D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.961009   2 C  px               30     -0.771938   6 C  s         
+    18      0.509370   2 C  pz               38      0.496606   9 H  s         
+    46     -0.497220  10 C  px               19      0.492460   3 H  s         
+    21      0.486961   4 H  s                49      0.487900  11 H  s         
+    17     -0.465770   2 C  py                8      0.460196   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.938591D-01
+              MO Center=  1.1D-01, -1.3D-01,  3.2D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.322749  10 C  px               17     -1.051951   2 C  py        
+     8      0.926426   1 C  py               52     -0.776466  12 H  s         
+    24      0.772099   5 H  s                16     -0.757802   2 C  px        
+     9     -0.721910   1 C  pz                6     -0.708710   1 C  s         
+    35      0.701667   7 H  s                37     -0.699454   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043464D+00
+              MO Center= -7.2D-01,  2.3D-01, -3.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.697078   3 H  s                18      0.683811   2 C  pz        
+    39      0.640172   9 H  s                50     -0.635827  11 H  s         
+    22     -0.602238   4 H  s                19     -0.581612   3 H  s         
+    38     -0.567548   9 H  s                21      0.551931   4 H  s         
+    49      0.549873  11 H  s                14     -0.384440   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053040D+00
+              MO Center=  9.2D-01, -5.4D-01,  4.9D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.456517   6 C  py               35      1.313239   7 H  s         
+    37     -1.291036   8 H  s                31      0.950615   6 C  px        
+    46     -0.763903  10 C  px               28     -0.725239   6 C  py        
+    33     -0.619006   6 C  pz                8     -0.562956   1 C  py        
+    24     -0.508350   5 H  s                22      0.502374   4 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077447D+00
+              MO Center= -9.7D-01,  3.6D-01, -5.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -0.997940   9 H  s                20      0.991955   3 H  s         
+    50      0.930091  11 H  s                22     -0.917132   4 H  s         
+    38      0.618532   9 H  s                19     -0.604022   3 H  s         
+     9      0.588533   1 C  pz               48     -0.570676  10 C  pz        
+    49     -0.558285  11 H  s                21      0.549658   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.086606D+00
+              MO Center= -1.1D-01, -1.2D-01,  4.7D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.797040   5 H  s                51     -0.742148  12 H  s         
+    24     -0.613229   5 H  s                32     -0.581162   6 C  py        
+    52      0.547173  12 H  s                17     -0.503937   2 C  py        
+    46      0.442182  10 C  px               31     -0.432697   6 C  px        
+    16     -0.400113   2 C  px                7     -0.387568   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110317D+00
+              MO Center=  3.4D-01, -1.8D-01,  1.3D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.942352  12 H  s                24      0.935386   5 H  s         
+    51     -0.781934  12 H  s                23     -0.738502   5 H  s         
+    31      0.667663   6 C  px               37     -0.648065   8 H  s         
+    35     -0.606141   7 H  s                27     -0.413153   6 C  px        
+    30      0.393423   6 C  s                 6     -0.344143   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.145328D+00
+              MO Center= -6.7D-01,  3.0D-01, -3.7D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.849495  12 H  s                 8      0.802896   1 C  py        
+    24      0.777506   5 H  s                47      0.756784  10 C  py        
+    46      0.634556  10 C  px               45      0.571318  10 C  s         
+     6     -0.543862   1 C  s                21     -0.493304   4 H  s         
+    49      0.491344  11 H  s                19     -0.488126   3 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167273D+00
+              MO Center=  2.5D-01, -2.1D-01,  1.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.738514   2 C  px               30     -1.656704   6 C  s         
+    31      1.394822   6 C  px               17     -1.336708   2 C  py        
+    18      1.336595   2 C  pz               35     -0.725645   7 H  s         
+    37     -0.724025   8 H  s                15      0.717194   2 C  s         
+     6      0.681686   1 C  s                45      0.684037  10 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.423556D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.288352   6 C  s                26     -1.248554   6 C  s         
+    11     -0.931093   2 C  s                15      0.904419   2 C  s         
+    16     -0.797068   2 C  px               37     -0.613743   8 H  s         
+    35     -0.600554   7 H  s                 2     -0.540540   1 C  s         
+    41     -0.542999  10 C  s                45      0.522883  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.513505D+00
+              MO Center=  6.4D-01, -4.1D-01,  3.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.093621   2 C  py               16      2.184341   2 C  px        
+    32     -2.193599   6 C  py               31     -1.450172   6 C  px        
+    45     -1.411147  10 C  s                 6      1.349285   1 C  s         
+    18     -1.355304   2 C  pz               33      0.977385   6 C  pz        
+     7      0.863869   1 C  px               35     -0.756345   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742354D+00
+              MO Center=  4.5D-01, -2.7D-01,  1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.730640   6 C  s                 6     -1.941283   1 C  s         
+    45     -1.866689  10 C  s                15     -1.794112   2 C  s         
+    16     -1.704100   2 C  px               26     -1.312102   6 C  s         
+    41      0.954180  10 C  s                 2      0.931440   1 C  s         
+    31     -0.928802   6 C  px               18     -0.752816   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.912056D+00
+              MO Center=  4.2D-02, -8.7D-02,  1.8D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.938365   2 C  s                45     -2.725115  10 C  s         
+     6     -2.644814   1 C  s                30     -2.181554   6 C  s         
+    11     -1.623112   2 C  s                41      0.969077  10 C  s         
+     2      0.943619   1 C  s                 7     -0.605097   1 C  px        
+    31      0.574732   6 C  px               52      0.500020  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034555D+00
+              MO Center= -5.2D-01,  1.5D-01, -2.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.089184   1 C  s                45     -4.007929  10 C  s         
+    17      2.222988   2 C  py               16      1.602295   2 C  px        
+     2     -1.504892   1 C  s                41      1.477620  10 C  s         
+    18     -0.973308   2 C  pz               32     -0.870739   6 C  py        
+     7      0.759048   1 C  px               47      0.717454  10 C  py        
 
 
  center of mass
  --------------
- x =   0.01905392 y =   0.00207484 z =   0.11157614
+ x =   0.16511449 y =  -0.23908453 z =   0.08348045
 
  moments of inertia (a.u.)
  ------------------
-         200.424813645112         -13.715805417520          -8.985780735299
-         -13.715805417520         224.928026609520          49.196496767217
-          -8.985780735299          49.196496767217         369.490576283421
+         216.018249953140         -22.647149495005         -23.734945189093
+         -22.647149495005         251.130111164659          78.979554060771
+         -23.734945189093          78.979554060771         341.516113398796
 
      Multipole analysis of the density
      ---------------------------------
@@ -125652,19 +215320,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.174507      0.174667      0.174667     -0.523840
-     1   0 1 0      0.037900     -0.245872     -0.245872      0.529644
-     1   0 0 1     -0.168696     -1.403172     -1.403172      2.637647
+     1   1 0 0     -0.160063     -2.138963     -2.138963      4.117863
+     1   0 1 0      0.068452      3.581444      3.581444     -7.094436
+     1   0 0 1     -0.096949     -1.048118     -1.048118      1.999286
 
-     2   2 0 0    -19.038335    -73.289423    -73.289423    127.540511
-     2   1 1 0      0.246107     -4.722199     -4.722199      9.690504
-     2   1 0 1     -0.197736     -2.537695     -2.537695      4.877654
-     2   0 2 0    -19.179192    -66.045156    -66.045156    112.911120
-     2   0 1 1     -0.232686     15.218391     15.218391    -30.669467
-     2   0 0 2    -20.908840    -21.234921    -21.234921     21.561002
+     2   2 0 0    -19.107536    -70.957525    -70.957525    122.807515
+     2   1 1 0      0.284843     -6.958680     -6.958680     14.202203
+     2   1 0 1      0.184361     -7.188923     -7.188923     14.562208
+     2   0 2 0    -19.403540    -61.062806    -61.062806    102.722071
+     2   0 1 1     -0.799278     24.756515     24.756515    -50.312308
+     2   0 0 2    -20.396549    -32.032638    -32.032638     43.668727
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -125685,28 +215414,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.414295  -1.333109   0.314917   -0.001598   0.001698  -0.002944
-   2 C       0.160847  -0.063114   0.370395   -0.000702   0.002408   0.000692
-   3 H      -3.026362  -1.661647  -1.655586   -0.003788  -0.001195  -0.002773
-   4 H      -3.875565  -0.139258   1.178978   -0.002175   0.001501  -0.002603
-   5 H      -2.335810  -3.155209   1.271988    0.002753   0.002711  -0.001650
-   6 C       2.371930  -1.234311   0.637432    0.000430   0.002037  -0.005454
-   7 H       2.513583  -3.209403   1.143494   -0.002040   0.002515  -0.000208
-   8 H       4.102023  -0.178634   0.262122   -0.000204   0.005006  -0.005331
-   9 H      -0.002982   1.979987  -2.699407    0.006890  -0.023614   0.010493
-  10 C       0.149641   2.560407  -0.718523   -0.000091   0.002096   0.003885
-  11 H      -1.430162   3.724789  -0.050275    0.000101   0.002309   0.006109
-  12 H       1.922695   3.589779  -0.438996    0.000424   0.002527  -0.000215
+   1 C      -2.244768  -1.567233   0.357953   -0.000003   0.000215   0.000162
+   2 C       0.324417  -0.313419   0.188309   -0.000376   0.000055   0.000503
+   3 H      -2.942984  -2.000650  -1.547584    0.000602   0.000496   0.000092
+   4 H      -3.625135  -0.293114   1.239964   -0.000292   0.000081  -0.000376
+   5 H      -2.167332  -3.321502   1.447505   -0.000065   0.000128  -0.000182
+   6 C       2.412762  -1.314666   1.186881   -0.000241  -0.000006   0.000374
+   7 H       2.399498  -3.100109   2.198932    0.000964  -0.000523  -0.000167
+   8 H       4.231472  -0.384304   0.996435   -0.000299   0.000082  -0.000547
+   9 H      -0.211115   1.805113  -3.250327    0.000206  -0.000365   0.000185
+  10 C       0.365411   2.144806  -1.285439   -0.000210  -0.000241   0.000235
+  11 H      -0.965668   3.516773  -0.479363    0.000195   0.000288  -0.000412
+  12 H       2.252190   2.986429  -1.292495   -0.000480  -0.000212   0.000134
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.11   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.13   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     8
- neb: final energy  -156.36110597876672     
+ neb: final energy  -156.37313475783512     
  neb: running bead                     9
 
                                  NWChem DFT Module
@@ -125716,6 +215445,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -125732,9 +215471,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -125763,7 +215502,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -125775,316 +215514,571 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    890.0
-   Time prior to 1st pass:    890.0
+   Time after variat. SCF:    140.8
+   Time prior to 1st pass:    140.8
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214442
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.914D+05 #integrals = 8.794D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1143575
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3709904337 -2.76D+02  7.13D-05  1.29D-05   891.1
- d= 0,ls=0.0,diis     2   -156.3709936056 -3.17D-06  1.41D-05  1.80D-07   891.4
- d= 0,ls=0.0,diis     3   -156.3709936299 -2.42D-08  6.28D-06  1.46D-07   891.8
- d= 0,ls=0.0,diis     4   -156.3709936487 -1.88D-08  1.48D-06  4.62D-09   892.1
- d= 0,ls=0.0,diis     5   -156.3709936491 -4.05D-10  5.57D-07  1.89D-09   892.5
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3709936493 -2.51D-10  7.50D-08  1.05D-11   892.8
- d= 0,ls=0.0,diis     7   -156.3709936493 -1.82D-12  4.77D-08  1.88D-12   893.1
+ d= 0,ls=0.0,diis     1   -156.3732142544 -2.76D+02  1.42D-06  4.25D-09   140.9
+ d= 0,ls=0.0,diis     2   -156.3732142553 -8.37D-10  8.61D-07  8.98D-10   140.9
 
 
-         Total DFT energy =     -156.370993649310
-      One electron energy =     -445.044976319551
-           Coulomb energy =      193.791230098910
-    Exchange-Corr. energy =      -24.592697541586
- Nuclear repulsion energy =      119.475450112918
+         Total DFT energy =     -156.373214255256
+      One electron energy =     -444.558676620736
+           Coulomb energy =      193.544656257735
+    Exchange-Corr. energy =      -24.589054636191
+ Nuclear repulsion energy =      119.229860743936
 
- Numeric. integr. density =       31.999982471136
+ Numeric. integr. density =       31.999995475845
 
-     Total iterative time =      3.1s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.010087D+01
-              MO Center=  1.3D+00, -6.5D-01,  3.4D-01, r^2= 3.2D-02
+ Vector    1  Occ=2.000000D+00  E=-1.013009D+01
+              MO Center=  1.7D-01, -1.7D-01,  9.2D-02, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985107   6 C  s         
+    10      0.985519   2 C  s                11      0.109941   2 C  s         
+    15     -0.094812   2 C  s                30      0.033063   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.044764D-01
-              MO Center=  4.8D-02,  1.8D-02,  2.3D-02, r^2= 1.8D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011307D+01
+              MO Center= -6.9D-01, -1.2D-01, -1.3D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.333590   2 C  s                45      0.244500  10 C  s         
-     6      0.233627   1 C  s                30      0.196268   6 C  s         
-    11      0.171023   2 C  s                10     -0.162043   2 C  s         
+     1      0.787749   1 C  s                40     -0.594000  10 C  s         
+     2      0.091232   1 C  s                 6     -0.080166   1 C  s         
+    41     -0.069554  10 C  s                45      0.063081  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.903141D-01
-              MO Center= -6.7D-01,  5.6D-02, -6.7D-02, r^2= 2.8D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011255D+01
+              MO Center= -3.0D-01,  4.2D-01, -3.7D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.508990   1 C  s                45     -0.404066  10 C  s         
-     1     -0.166912   1 C  s                 2      0.158000   1 C  s         
+    40      0.787028  10 C  s                 1      0.593053   1 C  s         
+    41      0.088438  10 C  s                45     -0.070499  10 C  s         
+     2      0.065884   1 C  s                 6     -0.050614   1 C  s         
+    10      0.027777   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.785027D-01
-              MO Center=  4.3D-01,  4.0D-02,  3.8D-02, r^2= 2.8D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010169D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.3D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.413942   6 C  s                45     -0.363363  10 C  s         
-     6     -0.207890   1 C  s                26      0.171185   6 C  s         
-    25     -0.162679   6 C  s                12      0.156714   2 C  px        
+    25      0.985092   6 C  s                26      0.106430   6 C  s         
+    30     -0.080913   6 C  s                15      0.025158   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.190283D-01
-              MO Center=  3.9D-01, -1.9D-01,  1.1D-01, r^2= 3.5D+00
+ Vector    5  Occ=2.000000D+00  E=-8.028016D-01
+              MO Center=  1.2D-01, -1.4D-01,  5.5D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468628   2 C  s                30     -0.284010   6 C  s         
-    45     -0.190880  10 C  s                 6     -0.185664   1 C  s         
-    27     -0.184455   6 C  px               43     -0.154002  10 C  py        
+    15      0.333075   2 C  s                 6      0.239826   1 C  s         
+    45      0.239267  10 C  s                30      0.198966   6 C  s         
+    11      0.171755   2 C  s                10     -0.162035   2 C  s         
+    26      0.113617   6 C  s                25     -0.102920   6 C  s         
+     1     -0.099599   1 C  s                40     -0.099721  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.520245D-01
-              MO Center=  4.0D-01, -1.9D-01,  1.3D-01, r^2= 3.2D+00
+ Vector    6  Occ=2.000000D+00  E=-6.902019D-01
+              MO Center= -4.6D-01,  9.9D-02, -2.1D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.250862   6 C  py                3     -0.173325   1 C  px        
-    34     -0.161653   7 H  s                32      0.160153   6 C  py        
-    13      0.150375   2 C  py        
+     6      0.469123   1 C  s                45     -0.454487  10 C  s         
+     1     -0.153776   1 C  s                40      0.148923  10 C  s         
+     2      0.145394   1 C  s                41     -0.140690  10 C  s         
+    13     -0.107995   2 C  py               23      0.094353   5 H  s         
+    51     -0.092302  12 H  s                19      0.086338   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.434689D-01
-              MO Center=  7.4D-02, -6.7D-02,  7.9D-02, r^2= 3.4D+00
+ Vector    7  Occ=2.000000D+00  E=-6.785434D-01
+              MO Center=  4.1D-01, -2.4D-01,  1.8D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.216815   1 C  py               27      0.206468   6 C  px        
-    12     -0.174423   2 C  px               42     -0.167789  10 C  px        
-     8      0.156298   1 C  py               23     -0.155456   5 H  s         
+    30      0.416785   6 C  s                45     -0.304046  10 C  s         
+     6     -0.280044   1 C  s                26      0.172823   6 C  s         
+    25     -0.163912   6 C  s                12      0.159905   2 C  px        
+    40      0.099384  10 C  s                34      0.095126   7 H  s         
+    41     -0.095546  10 C  s                36      0.094690   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.317782D-01
-              MO Center= -6.1D-01,  4.2D-01, -2.4D-01, r^2= 2.7D+00
+ Vector    8  Occ=2.000000D+00  E=-5.207179D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.244279  10 C  pz                5      0.215911   1 C  pz        
-    48      0.178803  10 C  pz               38     -0.159442   9 H  s         
-     9      0.158173   1 C  pz        
+    15      0.463916   2 C  s                30     -0.283068   6 C  s         
+     6     -0.186763   1 C  s                45     -0.185426  10 C  s         
+    27     -0.176909   6 C  px               43     -0.140320  10 C  py        
+     3      0.139615   1 C  px               11      0.138873   2 C  s         
+    10     -0.134556   2 C  s                34     -0.126930   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.847847D-01
-              MO Center= -8.9D-01,  2.9D-01, -2.9D-01, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.516525D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.285549   1 C  pz               44     -0.238717  10 C  pz        
-     9      0.228455   1 C  pz               48     -0.190464  10 C  pz        
-    19     -0.184876   3 H  s                20     -0.170595   3 H  s         
-    38      0.165253   9 H  s         
+    28      0.214766   6 C  py                3     -0.173876   1 C  px        
+    13      0.160349   2 C  py               34     -0.145685   7 H  s         
+    27      0.142659   6 C  px               36      0.141739   8 H  s         
+    32      0.138742   6 C  py               42      0.118171  10 C  px        
+    12      0.117569   2 C  px               35     -0.117653   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.702488D-01
-              MO Center= -2.9D-01, -3.3D-01,  1.7D-01, r^2= 3.8D+00
+ Vector   10  Occ=2.000000D+00  E=-4.435211D-01
+              MO Center=  1.7D-01, -1.8D-01,  9.5D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.230770   1 C  py               23     -0.191289   5 H  s         
-     8      0.185492   1 C  py               24     -0.180014   5 H  s         
-    42      0.176314  10 C  px               27     -0.170835   6 C  px        
-     3     -0.156910   1 C  px        
+     4      0.196553   1 C  py               12     -0.190715   2 C  px        
+    42     -0.190435  10 C  px               27      0.183951   6 C  px        
+    23     -0.152302   5 H  s                51     -0.148995  12 H  s         
+     8      0.140690   1 C  py               46     -0.139980  10 C  px        
+    16     -0.126114   2 C  px               30      0.124713   6 C  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.639095D-01
-              MO Center=  7.7D-02,  5.7D-01, -1.0D-01, r^2= 3.0D+00
+ Vector   11  Occ=2.000000D+00  E=-4.297684D-01
+              MO Center= -5.7D-01,  1.9D-01, -2.9D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.258240  10 C  px               12      0.241752   2 C  px        
-    46     -0.215436  10 C  px                3     -0.184372   1 C  px        
-    27     -0.183664   6 C  px               51     -0.162003  12 H  s         
-    52     -0.157348  12 H  s                16      0.151623   2 C  px        
+     5      0.212501   1 C  pz               44      0.212219  10 C  pz        
+     9      0.156537   1 C  pz               48      0.156691  10 C  pz        
+    38     -0.138596   9 H  s                19     -0.137891   3 H  s         
+    21      0.136378   4 H  s                14      0.134973   2 C  pz        
+    49      0.135582  11 H  s                 4      0.127523   1 C  py        
 
- Vector   15  Occ=2.000000D+00  E=-3.334507D-01
-              MO Center=  2.1D-01, -9.3D-02,  7.6D-02, r^2= 3.1D+00
+ Vector   12  Occ=2.000000D+00  E=-3.842071D-01
+              MO Center= -7.3D-01,  2.6D-01, -3.8D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.259774   2 C  py               43     -0.241258  10 C  py        
-    47     -0.186905  10 C  py                3     -0.181821   1 C  px        
-    17      0.178300   2 C  py                4     -0.167156   1 C  py        
-    28     -0.163623   6 C  py               35      0.158646   7 H  s         
+     5      0.238147   1 C  pz               44     -0.236103  10 C  pz        
+     9      0.190608   1 C  pz               48     -0.188807  10 C  pz        
+    38      0.164502   9 H  s                19     -0.162587   3 H  s         
+    21      0.160451   4 H  s                49     -0.158567  11 H  s         
+    39      0.149625   9 H  s                20     -0.147678   3 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.408241D-01
-              MO Center=  5.5D-01, -2.7D-01,  1.7D-01, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.691821D-01
+              MO Center=  5.3D-02, -1.0D-01,  3.0D-02, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.365119   6 C  pz               29      0.337042   6 C  pz        
-    18      0.303840   2 C  pz               14      0.294995   2 C  pz        
+    42      0.244763  10 C  px                4      0.195601   1 C  py        
+    46      0.192658  10 C  px               23     -0.173785   5 H  s         
+    51      0.174499  12 H  s                24     -0.164384   5 H  s         
+    52      0.164827  12 H  s                 8      0.154274   1 C  py        
+    28     -0.154325   6 C  py                5     -0.131211   1 C  pz        
 
- Vector   17  Occ=0.000000D+00  E= 3.525770D-02
-              MO Center=  4.6D-01, -2.5D-01,  1.5D-01, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.648692D-01
+              MO Center= -8.3D-02, -3.4D-02, -4.3D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.612074   6 C  pz               18      0.581559   2 C  pz        
-    14      0.357146   2 C  pz               20      0.335214   3 H  s         
-    29     -0.324764   6 C  pz               39      0.312023   9 H  s         
-    22     -0.202066   4 H  s                17      0.195436   2 C  py        
-    32     -0.183662   6 C  py               50     -0.183434  11 H  s         
+    12      0.227965   2 C  px                3     -0.203964   1 C  px        
+    27     -0.204812   6 C  px               42     -0.179381  10 C  px        
+     7     -0.157746   1 C  px               46     -0.153660  10 C  px        
+    16      0.143405   2 C  px               31     -0.112710   6 C  px        
+    50      0.112670  11 H  s                14      0.111555   2 C  pz        
 
- Vector   18  Occ=0.000000D+00  E= 1.188130D-01
-              MO Center= -3.0D-01,  2.1D-01, -8.9D-02, r^2= 6.2D+00
+ Vector   15  Occ=2.000000D+00  E=-3.343591D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.258652   1 C  s                45      1.200966  10 C  s         
-    22     -0.673549   4 H  s                52     -0.674978  12 H  s         
-    24     -0.658290   5 H  s                30      0.646329   6 C  s         
-    50     -0.636461  11 H  s                20     -0.615809   3 H  s         
-    39     -0.606474   9 H  s                37     -0.558651   8 H  s         
+    13      0.227333   2 C  py               43     -0.220528  10 C  py        
+     3     -0.204764   1 C  px               47     -0.172388  10 C  py        
+    12      0.157928   2 C  px                7     -0.156896   1 C  px        
+    17      0.156857   2 C  py               35      0.153423   7 H  s         
+    37     -0.153564   8 H  s                 4     -0.149959   1 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.580365D-01
-              MO Center= -1.5D-01,  4.2D-01, -7.4D-02, r^2= 5.7D+00
+ Vector   16  Occ=2.000000D+00  E=-2.416887D-01
+              MO Center=  5.9D-01, -3.7D-01,  2.9D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52     -0.879681  12 H  s                46      0.827926  10 C  px        
-    50      0.696490  11 H  s                22      0.692599   4 H  s         
-    24     -0.691664   5 H  s                37     -0.618199   8 H  s         
-    39      0.614425   9 H  s                 8     -0.518354   1 C  py        
-    20      0.520942   3 H  s                 7      0.495935   1 C  px        
+    33      0.323403   6 C  pz               29      0.298436   6 C  pz        
+    18      0.265617   2 C  pz               14      0.262673   2 C  pz        
+    32      0.187793   6 C  py               28      0.173648   6 C  py        
+    13      0.155849   2 C  py               17      0.155914   2 C  py        
+    20      0.125745   3 H  s                39      0.126195   9 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.675438D-01
-              MO Center=  4.1D-01, -5.6D-01,  2.7D-01, r^2= 5.2D+00
+ Vector   17  Occ=0.000000D+00  E= 3.563639D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.069331   7 H  s                37     -0.844053   8 H  s         
-    32      0.750603   6 C  py               24      0.680226   5 H  s         
-     8      0.641996   1 C  py                6      0.475768   1 C  s         
-    45     -0.461040  10 C  s                22     -0.433121   4 H  s         
-    50      0.404737  11 H  s                52     -0.379489  12 H  s         
+    33     -0.546340   6 C  pz               18      0.523292   2 C  pz        
+    14      0.318620   2 C  pz               32     -0.318260   6 C  py        
+    17      0.311247   2 C  py               29     -0.292790   6 C  pz        
+    39      0.268636   9 H  s                20      0.266354   3 H  s         
+    22     -0.255441   4 H  s                50     -0.251196  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.836943D-01
-              MO Center= -7.8D-01,  1.6D-01, -2.3D-01, r^2= 6.0D+00
+ Vector   18  Occ=0.000000D+00  E= 1.199592D-01
+              MO Center= -1.9D-01,  1.7D-02, -1.0D-01, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.755640   1 C  s                45     -1.526088  10 C  s         
-    24     -0.909428   5 H  s                20     -0.859028   3 H  s         
-    39      0.795629   9 H  s                50      0.740729  11 H  s         
-    22     -0.659537   4 H  s                52      0.649802  12 H  s         
-    47     -0.295210  10 C  py               37      0.285614   8 H  s         
+     6      1.240886   1 C  s                45      1.234025  10 C  s         
+    52     -0.695783  12 H  s                24     -0.688119   5 H  s         
+    30      0.661228   6 C  s                22     -0.628122   4 H  s         
+    20     -0.624363   3 H  s                50     -0.624763  11 H  s         
+    39     -0.618696   9 H  s                37     -0.532081   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.873599D-01
-              MO Center=  2.9D-01,  2.1D-02, -2.1D-01, r^2= 5.9D+00
+ Vector   19  Occ=0.000000D+00  E= 1.580333D-01
+              MO Center= -2.1D-01,  1.1D-01, -1.5D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.257784   6 C  s                39      0.882154   9 H  s         
-    45     -0.866393  10 C  s                37     -0.815915   8 H  s         
-    35     -0.763867   7 H  s                22     -0.607772   4 H  s         
-    52      0.593532  12 H  s                48      0.590122  10 C  pz        
-    20      0.540976   3 H  s                24      0.469682   5 H  s         
+    52      0.806758  12 H  s                46     -0.798187  10 C  px        
+    24      0.761604   5 H  s                50     -0.672232  11 H  s         
+    39     -0.666246   9 H  s                22     -0.657330   4 H  s         
+    20     -0.630413   3 H  s                 8      0.523354   1 C  py        
+    37      0.499786   8 H  s                 7     -0.445137   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.008434D-01
-              MO Center= -3.4D-01, -2.6D-01,  1.4D-01, r^2= 5.7D+00
+ Vector   20  Occ=0.000000D+00  E= 1.660745D-01
+              MO Center=  5.7D-01, -4.5D-01,  3.4D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.228821   6 C  s                 9     -0.923954   1 C  pz        
-    20     -0.908797   3 H  s                22      0.871931   4 H  s         
-    35     -0.779387   7 H  s                37     -0.607035   8 H  s         
-    45     -0.602176  10 C  s                50      0.555645  11 H  s         
-    48     -0.508919  10 C  pz               24      0.475226   5 H  s         
+    35      0.987193   7 H  s                37     -0.925996   8 H  s         
+    32      0.651664   6 C  py               24      0.549348   5 H  s         
+     6      0.545839   1 C  s                45     -0.545233  10 C  s         
+     8      0.514274   1 C  py               52     -0.467980  12 H  s         
+    31      0.418287   6 C  px               46      0.407309  10 C  px        
 
- Vector   24  Occ=0.000000D+00  E= 2.060663D-01
-              MO Center= -7.7D-01,  7.6D-01, -3.9D-01, r^2= 4.5D+00
+ Vector   21  Occ=0.000000D+00  E= 1.831626D-01
+              MO Center= -5.8D-01,  1.5D-01, -2.9D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50     -1.119925  11 H  s                39      1.069753   9 H  s         
-    48      0.964126  10 C  pz               20     -0.885138   3 H  s         
-    22      0.761564   4 H  s                 9     -0.749706   1 C  pz        
-    47      0.425901  10 C  py               45      0.333772  10 C  s         
-    30     -0.320533   6 C  s                52     -0.321130  12 H  s         
+     6      1.655560   1 C  s                45     -1.619910  10 C  s         
+    24     -0.839618   5 H  s                52      0.794306  12 H  s         
+    39      0.768728   9 H  s                20     -0.760732   3 H  s         
+    22     -0.749409   4 H  s                50      0.740286  11 H  s         
+     7     -0.309982   1 C  px               47     -0.307335  10 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.344721D-01
-              MO Center=  1.6D-01,  5.5D-02,  1.2D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.941743D-01
+              MO Center=  1.0D+00, -6.0D-01,  4.2D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52     -1.047395  12 H  s                24      1.002628   5 H  s         
-    46      0.869926  10 C  px               35     -0.757567   7 H  s         
-     8      0.753673   1 C  py               37      0.714339   8 H  s         
-    22     -0.643337   4 H  s                50      0.579659  11 H  s         
-    45      0.512175  10 C  s                32     -0.508259   6 C  py        
+    30      1.785107   6 C  s                35     -1.065859   7 H  s         
+    37     -1.046844   8 H  s                45     -0.833196  10 C  s         
+     6     -0.746630   1 C  s                52      0.701009  12 H  s         
+    24      0.689576   5 H  s                39      0.375286   9 H  s         
+    16     -0.334464   2 C  px               18     -0.306325   2 C  pz        
 
- Vector   26  Occ=0.000000D+00  E= 2.519411D-01
-              MO Center= -3.3D-01,  1.1D-01, -7.3D-02, r^2= 3.6D+00
+ Vector   23  Occ=0.000000D+00  E= 1.977267D-01
+              MO Center= -7.5D-01,  2.4D-01, -2.8D-01, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.830776   2 C  s                 6     -1.116499   1 C  s         
-    45     -1.032089  10 C  s                 7     -0.996834   1 C  px        
-    47      0.995053  10 C  py               30     -0.735115   6 C  s         
-    16     -0.631572   2 C  px                8     -0.518495   1 C  py        
-    46      0.346410  10 C  px               52     -0.313199  12 H  s         
+    22     -0.940034   4 H  s                20      0.919495   3 H  s         
+    50     -0.911357  11 H  s                 9      0.856807   1 C  pz        
+    39      0.853226   9 H  s                48      0.790868  10 C  pz        
+    30     -0.480708   6 C  s                47      0.472564  10 C  py        
+     8      0.446782   1 C  py               18     -0.419368   2 C  pz        
 
- Vector   27  Occ=0.000000D+00  E= 3.449539D-01
-              MO Center=  2.3D-01, -2.1D-02,  4.0D-02, r^2= 4.8D+00
+ Vector   24  Occ=0.000000D+00  E= 2.038929D-01
+              MO Center= -9.0D-01,  3.9D-01, -4.9D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.907727   2 C  py                7      1.274585   1 C  px        
-    32     -1.280657   6 C  py               47      1.246773  10 C  py        
-    16      1.226311   2 C  px               37      1.147104   8 H  s         
-    45     -1.144138  10 C  s                 6      1.079887   1 C  s         
-    35     -1.074534   7 H  s                31     -0.656125   6 C  px        
+    50      1.014641  11 H  s                39     -1.006011   9 H  s         
+    20      0.980009   3 H  s                22     -0.967724   4 H  s         
+    48     -0.804420  10 C  pz                9      0.784656   1 C  pz        
+    47     -0.500112  10 C  py                8      0.462131   1 C  py        
+    44     -0.207812  10 C  pz                5      0.204244   1 C  pz        
 
- Vector   28  Occ=0.000000D+00  E= 4.301745D-01
-              MO Center=  1.0D+00, -5.2D-01,  2.8D-01, r^2= 3.4D+00
+ Vector   25  Occ=0.000000D+00  E= 2.354227D-01
+              MO Center=  2.5D-01, -1.6D-01,  1.1D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.896390   6 C  s                16      2.695535   2 C  px        
-    31      2.482172   6 C  px               15      2.302436   2 C  s         
-    17     -1.382709   2 C  py               32     -1.321183   6 C  py        
-     8      0.919788   1 C  py               46     -0.792994  10 C  px        
-    52      0.625822  12 H  s                18      0.613158   2 C  pz        
+    52     -1.065561  12 H  s                24      1.039869   5 H  s         
+    46      0.878578  10 C  px               37      0.758240   8 H  s         
+    35     -0.731511   7 H  s                 8      0.588700   1 C  py        
+     7     -0.537350   1 C  px               22     -0.516321   4 H  s         
+    50      0.497675  11 H  s                32     -0.486668   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.505999D-01
-              MO Center= -4.6D-01,  2.1D-01, -8.6D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.488274D-01
+              MO Center= -2.4D-01,  1.5D-02, -1.1D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.611689   1 C  py               46     -0.567381  10 C  px        
-     4     -0.481654   1 C  py               42      0.439162  10 C  px        
-    23      0.373139   5 H  s                51      0.347891  12 H  s         
-    27     -0.342271   6 C  px               47     -0.337198  10 C  py        
-    43      0.273101  10 C  py               15     -0.263529   2 C  s         
+    15      2.842522   2 C  s                 6     -1.101507   1 C  s         
+    45     -1.069124  10 C  s                47      0.933396  10 C  py        
+     7     -0.904536   1 C  px               30     -0.694152   6 C  s         
+     8     -0.603349   1 C  py               16     -0.593581   2 C  px        
+    48     -0.517967  10 C  pz               18     -0.301587   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.448200D-01
+              MO Center=  2.6D-01, -2.0D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.808095   2 C  py                7      1.302322   1 C  px        
+    16      1.266562   2 C  px               32     -1.144026   6 C  py        
+     6      1.122398   1 C  s                45     -1.118929  10 C  s         
+    37      1.110469   8 H  s                47      1.111543  10 C  py        
+    35     -1.099217   7 H  s                18     -0.800445   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.363255D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.853654   6 C  s                16     -2.543456   2 C  px        
+    31     -2.379302   6 C  px               15     -2.334060   2 C  s         
+    18     -1.246812   2 C  pz               17      1.203454   2 C  py        
+    33     -1.161697   6 C  pz               32      1.143961   6 C  py        
+     8     -0.838089   1 C  py               46      0.811825  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.486638D-01
+              MO Center= -3.8D-01,  9.0D-02, -1.9D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.629538  10 C  px                8      0.580081   1 C  py        
+    42      0.471926  10 C  px                4     -0.453565   1 C  py        
+    23      0.364092   5 H  s                 9     -0.361504   1 C  pz        
+    51      0.359656  12 H  s                27     -0.293297   6 C  px        
+     5      0.269464   1 C  pz               15     -0.264885   2 C  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.923489D-01
+              MO Center= -5.6D-02, -1.6D-01,  2.7D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.913488   1 C  px               47      0.622408  10 C  py        
+    32     -0.607432   6 C  py                3     -0.579396   1 C  px        
+    48     -0.437637  10 C  pz               31     -0.423026   6 C  px        
+    43     -0.411953  10 C  py               46     -0.399261  10 C  px        
+    17      0.363474   2 C  py               16      0.326609   2 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.019024D-01
+              MO Center=  3.5D-01, -2.6D-01,  1.6D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.550681   6 C  pz                9      0.518000   1 C  pz        
+    33      0.483910   6 C  pz               14     -0.468507   2 C  pz        
+    48      0.459889  10 C  pz               47      0.371678  10 C  py        
+    28     -0.292045   6 C  py               13     -0.288867   2 C  py        
+    32      0.285123   6 C  py                5     -0.267187   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.101713D-01
+              MO Center= -6.4D-02,  6.9D-02, -8.5D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.878273   2 C  px               47     -0.854537  10 C  py        
+     7      0.737539   1 C  px               15     -0.722305   2 C  s         
+     8      0.583576   1 C  py               43      0.553579  10 C  py        
+     3     -0.545898   1 C  px               48      0.531019  10 C  pz        
+    30     -0.515023   6 C  s                18      0.463629   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.680625D-01
+              MO Center= -3.6D-01,  8.0D-02, -1.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.883952   1 C  pz               48     -0.882898  10 C  pz        
+     8      0.530178   1 C  py               44      0.518535  10 C  pz        
+     5     -0.515829   1 C  pz               47     -0.516819  10 C  py        
+    19      0.325455   3 H  s                38     -0.325516   9 H  s         
+    21     -0.319403   4 H  s                 4     -0.311762   1 C  py        
+
+ Vector   34  Occ=0.000000D+00  E= 8.129100D-01
+              MO Center=  7.2D-01, -4.2D-01,  3.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.833102   6 C  pz               29     -0.724550   6 C  pz        
+    32      0.496365   6 C  py               18     -0.476373   2 C  pz        
+    28     -0.432595   6 C  py               14      0.412121   2 C  pz        
+    17     -0.312465   2 C  py               13      0.251786   2 C  py        
+    38     -0.246830   9 H  s                19     -0.243274   3 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.421960D-01
+              MO Center= -2.2D-02, -9.6D-02,  4.0D-03, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.043190   2 C  py               47      0.806956  10 C  py        
+     7      0.713942   1 C  px               16      0.681227   2 C  px        
+    13     -0.626551   2 C  py                8      0.501645   1 C  py        
+    18     -0.460332   2 C  pz               48     -0.462566  10 C  pz        
+    23      0.396508   5 H  s                51     -0.386510  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.489415D-01
+              MO Center=  1.3D+00, -7.0D-01,  6.4D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.670645   8 H  s                31      0.665072   6 C  px        
+    34     -0.614571   7 H  s                30      0.522504   6 C  s         
+    27     -0.473476   6 C  px               12     -0.442342   2 C  px        
+     7      0.433710   1 C  px               33      0.321275   6 C  pz        
+    46      0.321683  10 C  px               32     -0.289791   6 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 9.008814D-01
+              MO Center= -1.1D-01, -1.5D-02, -4.6D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.778730   2 C  px               30     -1.461163   6 C  s         
+    46     -1.140984  10 C  px               18      1.030155   2 C  pz        
+     6      0.803514   1 C  s                 8      0.790266   1 C  py        
+    45      0.790264  10 C  s                17     -0.762453   2 C  py        
+     9     -0.735067   1 C  pz               24      0.603021   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.301962D-01
+              MO Center= -1.3D-01, -2.3D-02, -7.7D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.209933  10 C  pz                9      1.171405   1 C  pz        
+    18     -1.151722   2 C  pz                8      0.825542   1 C  py        
+    17     -0.807276   2 C  py               47      0.745004  10 C  py        
+    50     -0.585672  11 H  s                22     -0.582474   4 H  s         
+    14      0.543224   2 C  pz               39      0.514778   9 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.721611D-01
+              MO Center= -5.7D-01,  1.9D-01, -3.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.963839   2 C  px               30     -0.770460   6 C  s         
+    46     -0.504779  10 C  px               18      0.496489   2 C  pz        
+    38      0.493880   9 H  s                19      0.491324   3 H  s         
+    21      0.488663   4 H  s                49      0.489363  11 H  s         
+    17     -0.464551   2 C  py                8      0.455663   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.939485D-01
+              MO Center=  1.1D-01, -1.3D-01,  3.9D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.324906  10 C  px               17     -1.054319   2 C  py        
+     8      0.933463   1 C  py               24      0.772726   5 H  s         
+    52     -0.774622  12 H  s                16     -0.746677   2 C  px        
+     9     -0.711330   1 C  pz                6     -0.706335   1 C  s         
+    35      0.698505   7 H  s                37     -0.697434   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043768D+00
+              MO Center= -7.3D-01,  2.5D-01, -3.8D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.677870   2 C  pz               20      0.677616   3 H  s         
+    50     -0.645220  11 H  s                39      0.638934   9 H  s         
+    22     -0.623064   4 H  s                19     -0.574959   3 H  s         
+    38     -0.565959   9 H  s                21      0.559529   4 H  s         
+    49      0.558137  11 H  s                14     -0.382697   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053070D+00
+              MO Center=  9.4D-01, -5.4D-01,  4.8D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.454593   6 C  py               35      1.315257   7 H  s         
+    37     -1.303848   8 H  s                31      0.978276   6 C  px        
+    46     -0.762163  10 C  px               28     -0.724028   6 C  py        
+    33     -0.625778   6 C  pz                8     -0.551499   1 C  py        
+    24     -0.502506   5 H  s                52      0.492990  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077174D+00
+              MO Center= -9.9D-01,  3.8D-01, -5.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.977371   3 H  s                39     -0.980105   9 H  s         
+    50      0.946600  11 H  s                22     -0.938899   4 H  s         
+    38      0.603095   9 H  s                19     -0.594450   3 H  s         
+     9      0.591167   1 C  pz               48     -0.579381  10 C  pz        
+    49     -0.572060  11 H  s                21      0.567919   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.086050D+00
+              MO Center= -9.3D-02, -8.5D-02,  3.7D-03, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.781120   5 H  s                51     -0.754452  12 H  s         
+    24     -0.593812   5 H  s                32     -0.574296   6 C  py        
+    52      0.561613  12 H  s                17     -0.514165   2 C  py        
+    46      0.441162  10 C  px               31     -0.414585   6 C  px        
+    16     -0.385471   2 C  px                7     -0.375447   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110151D+00
+              MO Center=  3.2D-01, -2.1D-01,  1.4D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.941168   5 H  s                52      0.941929  12 H  s         
+    51     -0.772662  12 H  s                23     -0.752954   5 H  s         
+    31      0.656354   6 C  px               37     -0.636208   8 H  s         
+    35     -0.612445   7 H  s                27     -0.408984   6 C  px        
+    30      0.399019   6 C  s                 6     -0.327847   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.144309D+00
+              MO Center= -6.7D-01,  2.7D-01, -3.6D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.838254  12 H  s                 8      0.804797   1 C  py        
+    24      0.797554   5 H  s                47      0.740584  10 C  py        
+    46      0.627871  10 C  px               45      0.558601  10 C  s         
+     6     -0.542824   1 C  s                19     -0.485616   3 H  s         
+    21     -0.486059   4 H  s                49      0.485994  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167287D+00
+              MO Center=  2.6D-01, -2.1D-01,  1.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.736168   2 C  px               30     -1.654419   6 C  s         
+    31      1.394380   6 C  px               18      1.352356   2 C  pz        
+    17     -1.321496   2 C  py               35     -0.729281   7 H  s         
+    37     -0.728703   8 H  s                15      0.718911   2 C  s         
+     6      0.675552   1 C  s                33      0.677870   6 C  pz        
+
+ Vector   48  Occ=0.000000D+00  E= 1.423279D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.283742   6 C  s                26     -1.248611   6 C  s         
+    11     -0.930656   2 C  s                15      0.904401   2 C  s         
+    16     -0.784925   2 C  px               37     -0.611520   8 H  s         
+    35     -0.604406   7 H  s                 2     -0.541296   1 C  s         
+    41     -0.542595  10 C  s                45      0.519394  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.514855D+00
+              MO Center=  6.5D-01, -4.1D-01,  3.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.100072   2 C  py               16      2.178052   2 C  px        
+    32     -2.180581   6 C  py               31     -1.479250   6 C  px        
+    45     -1.396024  10 C  s                 6      1.363461   1 C  s         
+    18     -1.364288   2 C  pz               33      0.968939   6 C  pz        
+     7      0.866608   1 C  px               35     -0.745216   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742877D+00
+              MO Center=  4.4D-01, -2.8D-01,  2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.740714   6 C  s                 6     -1.916225   1 C  s         
+    45     -1.876796  10 C  s                15     -1.809682   2 C  s         
+    16     -1.675136   2 C  px               26     -1.314166   6 C  s         
+    31     -0.952128   6 C  px               41      0.946574  10 C  s         
+     2      0.934064   1 C  s                18     -0.785418   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.912462D+00
+              MO Center=  3.7D-02, -9.3D-02,  1.5D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.932835   2 C  s                45     -2.710928  10 C  s         
+     6     -2.668494   1 C  s                30     -2.171796   6 C  s         
+    11     -1.621068   2 C  s                41      0.965999  10 C  s         
+     2      0.952751   1 C  s                 7     -0.608891   1 C  px        
+    31      0.574457   6 C  px               52      0.499352  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.033114D+00
+              MO Center= -5.1D-01,  1.5D-01, -2.5D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.074043   1 C  s                45     -4.030491  10 C  s         
+    17      2.239183   2 C  py               16      1.591528   2 C  px        
+     2     -1.497751   1 C  s                41      1.483148  10 C  s         
+    18     -0.985582   2 C  pz               32     -0.867151   6 C  py        
+     7      0.756582   1 C  px               47      0.722363  10 C  py        
 
 
  center of mass
  --------------
- x =   0.01730316 y =   0.00982079 z =   0.04918094
+ x =   0.16595107 y =  -0.23976716 z =   0.07983750
 
  moments of inertia (a.u.)
  ------------------
-         207.304283216698         -12.895499141939         -11.044493968645
-         -12.895499141939         225.049504996070          53.903408927734
-         -11.044493968645          53.903408927734         371.795689703259
+         216.727367993506         -23.023219881773         -23.947022955847
+         -23.023219881773         251.032928287448          79.267696620647
+         -23.947022955847          79.267696620647         341.207873229355
 
      Multipole analysis of the density
      ---------------------------------
@@ -126093,19 +216087,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.172260      0.241837      0.241837     -0.655934
-     1   0 1 0      0.060456     -0.420477     -0.420477      0.901410
-     1   0 0 1     -0.118224     -0.503892     -0.503892      0.889559
+     1   1 0 0     -0.161195     -2.148015     -2.148015      4.134834
+     1   0 1 0      0.073053      3.591372      3.591372     -7.109692
+     1   0 0 1     -0.088833     -1.005655     -1.005655      1.922478
 
-     2   2 0 0    -19.012209    -72.601758    -72.601758    126.191308
-     2   1 1 0      0.182872     -4.455041     -4.455041      9.092954
-     2   1 0 1     -0.029047     -3.193257     -3.193257      6.357467
-     2   0 2 0    -19.121040    -67.617169    -67.617169    116.113298
-     2   0 1 1     -0.453479     16.713377     16.713377    -33.880233
-     2   0 0 2    -20.777050    -21.908875    -21.908875     23.040701
+     2   2 0 0    -19.113456    -70.784952    -70.784952    122.456448
+     2   1 1 0      0.300691     -7.074554     -7.074554     14.449798
+     2   1 0 1      0.198732     -7.251543     -7.251543     14.701818
+     2   0 2 0    -19.415859    -61.146065    -61.146065    102.876270
+     2   0 1 1     -0.804999     24.840267     24.840267    -50.485532
+     2   0 0 2    -20.376943    -32.176007    -32.176007     43.975071
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -126126,195 +216181,221 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.386046  -1.360574   0.284564   -0.001036   0.000719  -0.000710
-   2 C       0.175226  -0.068843   0.205203   -0.000169   0.000837   0.002784
-   3 H      -3.153301  -1.533727  -1.643525   -0.001449  -0.000298  -0.001191
-   4 H      -3.759087  -0.246326   1.371935   -0.001555   0.000757  -0.001138
-   5 H      -2.247058  -3.254269   1.095712    0.000691   0.000732  -0.000906
-   6 C       2.370652  -1.224139   0.642702    0.000550   0.000889  -0.000710
-   7 H       2.480377  -3.191211   1.207690   -0.000772   0.000245  -0.000967
-   8 H       4.134761  -0.207901   0.352652   -0.000131   0.002811  -0.003084
-   9 H      -0.409598   2.399541  -2.814918    0.001753  -0.008021   0.002840
-  10 C       0.114166   2.593438  -0.819907    0.000837  -0.000252   0.001982
-  11 H      -1.300304   3.764797   0.137951    0.000781   0.000282   0.000749
-  12 H       1.954283   3.531213  -0.693306    0.000502   0.001298   0.000351
+   1 C      -2.240786  -1.572550   0.354410    0.000059   0.000139   0.000077
+   2 C       0.327654  -0.316501   0.173200   -0.000233   0.000026   0.000238
+   3 H      -2.965971  -1.992321  -1.544154    0.000314   0.000276   0.000082
+   4 H      -3.608304  -0.306442   1.267609   -0.000126   0.000024  -0.000204
+   5 H      -2.149976  -3.335107   1.430040   -0.000053   0.000089  -0.000119
+   6 C       2.409289  -1.311866   1.191112   -0.000154  -0.000001   0.000177
+   7 H       2.377696  -3.088783   2.216880    0.000551  -0.000242  -0.000073
+   8 H       4.231516  -0.384926   1.019730   -0.000184   0.000012  -0.000260
+   9 H      -0.249364   1.828532  -3.248747    0.000126  -0.000149   0.000083
+  10 C       0.366671   2.146559  -1.292323   -0.000115  -0.000185   0.000156
+  11 H      -0.938245   3.522767  -0.450467    0.000129   0.000130  -0.000227
+  12 H       2.260514   2.972736  -1.326810   -0.000312  -0.000121   0.000068
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.11   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     9
- neb: final energy  -156.37099364930964     
- neb: sum0,sum0_old=   2.2128585241806373E-002   2.8498220255227052E-002                    1 T  0.10000000000000002     
+ neb: final energy  -156.37321425525582     
+ neb: sum0a,sum0b,sum0,sum0_old=   2.7358428860045994E-004   2.5966439594873230E-004   2.5966439594873230E-004   2.7355978003297261E-004                    1 T  0.10000000000000002     
+ neb: imax,Gmax=                  134   6.6387488202114299E-003
 
  neb: Path Energy #                    7
- ----------------------------
- neb:                     1  -156.37324321788495     
- neb:                     2  -156.37098124657757     
- neb:                     3  -156.36135937144729     
- neb:                     4  -156.32380474228646     
- neb:                     5  -156.23171760651144     
- neb:                     6  -156.22962880788043     
- neb:                     7  -156.32199654803941     
- neb:                     8  -156.36110597876672     
- neb:                     9  -156.37099364930964     
- neb:                    10  -156.37318706516635     
+ neb: ----------------------------
+ neb:                     1  -156.36598747812050     
+ neb:                     2  -156.36931841626000     
+ neb:                     3  -156.37127901063883     
+ neb:                     4  -156.37229718008427     
+ neb:                     5  -156.37265845268922     
+ neb:                     6  -156.37285585013962     
+ neb:                     7  -156.37301417433804     
+ neb:                     8  -156.37313475783512     
+ neb:                     9  -156.37321425525582     
+ neb:                    10  -156.37324210601236     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.156E+03 *                                                                          
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                 *                                                                 
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                           *                                                       
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                    *         *                                    
+ neb:   :                                                       *         *                 
+ neb: -0.156E+03                                                                   *       *
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.550E+01                            0.100E+02
+ neb:                                            Path
 
-
- XYZ FILE for bead_list:bead_list                                         
+ XYZ FILE for bead_list:bead                                              
  ------------------------------------------
                    12
- energy=  -156.37324321788495     
-C          -1.300280   -0.634751    0.116911
-C           0.005174    0.129343    0.001902
-H          -1.454897   -1.265552   -0.768832
-H          -2.152852    0.043728    0.214701
-H          -1.280033   -1.299489    0.991016
-C           1.245583   -0.732863   -0.136895
-H           1.348056   -1.399920    0.729643
-H           2.149766   -0.122068   -0.215375
-H           1.173544   -1.367715   -1.030273
-C           0.058497    1.462640    0.021371
-H          -0.837380    2.067801    0.121336
-H           0.999949    1.996997   -0.061952
+energy=   -156.365987
+C          -1.196454   -0.819891    0.188496
+C           0.159415   -0.148215    0.143678
+H          -1.535961   -1.108139   -0.819209
+H          -1.952773   -0.140405    0.597525
+H          -1.154383   -1.718872    0.803747
+C           1.279547   -0.697498    0.596071
+H           1.263918   -1.621257    1.151172
+H           2.229169   -0.186928    0.476989
+H           0.032117    0.723645   -1.643164
+C           0.197882    1.130242   -0.637214
+H          -0.546717    1.853230   -0.264074
+H           1.179367    1.612240   -0.610464
                    12
- energy=  -156.37098124657757     
-C          -1.297415   -0.657925    0.145051
-C          -0.007269    0.135760    0.087159
-H          -1.455989   -1.184348   -0.808621
-H          -2.155102   -0.006659    0.324003
-H          -1.254854   -1.427960    0.925567
-C           1.229686   -0.705838   -0.103973
-H           1.293925   -1.518279    0.626899
-H           2.147683   -0.113980   -0.056397
-H           1.135557   -1.134722   -1.105614
-C           0.057641    1.464630    0.018595
-H          -0.826287    2.090520    0.058977
-H           1.019516    1.950807   -0.124713
+energy=   -156.369318
+C          -1.196385   -0.820731    0.192473
+C           0.161042   -0.150394    0.145886
+H          -1.530530   -1.102430   -0.818847
+H          -1.954045   -0.140063    0.599590
+H          -1.159247   -1.723575    0.804070
+C           1.280187   -0.696474    0.610390
+H           1.270965   -1.633336    1.148010
+H           2.231615   -0.189938    0.480505
+H           0.013013    0.774473   -1.664839
+C           0.199537    1.127142   -0.643697
+H          -0.552211    1.846026   -0.286832
+H           1.179843    1.611055   -0.610602
                    12
- energy=  -156.36135937144729     
-C          -1.295916   -0.674685    0.164553
-C          -0.020263    0.147343    0.170996
-H          -1.478767   -1.095368   -0.840762
-H          -2.148839   -0.052022    0.432268
-H          -1.226368   -1.532736    0.845752
-C           1.217958   -0.670232   -0.064233
-H           1.254339   -1.593282    0.527560
-H           2.147928   -0.112029    0.079402
-H           1.056733   -0.833030   -1.134073
-C           0.054016    1.467147    0.014970
-H          -0.820796    2.102166    0.021653
-H           1.030222    1.917412   -0.165568
+energy=   -156.371279
+C          -1.195086   -0.820968    0.194927
+C           0.162770   -0.151613    0.141393
+H          -1.522479   -1.097248   -0.818866
+H          -1.954193   -0.139896    0.599984
+H          -1.164403   -1.726189    0.804784
+C           1.280669   -0.695455    0.617205
+H           1.280882   -1.642370    1.141373
+H           2.234503   -0.194303    0.483029
+H           0.001910    0.824648   -1.688202
+C           0.198507    1.128472   -0.653319
+H          -0.561296    1.842418   -0.309481
+H           1.176648    1.615631   -0.609532
                    12
- energy=  -156.32380474228646     
-C          -1.292432   -0.681342    0.164950
-C          -0.025696    0.158426    0.209005
-H          -1.532299   -1.025812   -0.859289
-H          -2.118072   -0.069694    0.519127
-H          -1.197793   -1.586792    0.778261
-C           1.221196   -0.643682   -0.028823
-H           1.244485   -1.619558    0.498261
-H           2.156100   -0.106721    0.160223
-H           0.872025   -0.439014   -1.087925
-C           0.047172    1.469739   -0.023598
-H          -0.825488    2.095602    0.017875
-H           1.029971    1.919373   -0.180206
+energy=   -156.372297
+C          -1.194252   -0.821168    0.195667
+C           0.164490   -0.154135    0.134866
+H          -1.515127   -1.088548   -0.820959
+H          -1.952838   -0.139464    0.601686
+H          -1.171031   -1.729903    0.802141
+C           1.279204   -0.696969    0.625117
+H           1.288115   -1.651163    1.140640
+H           2.236319   -0.201442    0.495120
+H          -0.007900    0.876667   -1.708723
+C           0.197343    1.132169   -0.661577
+H          -0.565021    1.844007   -0.320757
+H           1.175165    1.618225   -0.608047
                    12
- energy=  -156.23171760651144     
-C          -1.291131   -0.686993    0.160702
-C           0.010090    0.115220    0.152448
-H          -1.578912   -1.012276   -0.851424
-H          -2.085778   -0.051298    0.548974
-H          -1.200365   -1.588262    0.776649
-C           1.252240   -0.671572    0.065896
-H           1.266706   -1.656994    0.559680
-H           2.176757   -0.106403    0.155063
-H           0.593929   -0.069386   -1.077640
-C           0.048323    1.459503   -0.110558
-H          -0.828260    2.060340    0.016945
-H           1.025278    1.935253   -0.174750
+energy=   -156.372658
+C          -1.193837   -0.822099    0.194747
+C           0.165636   -0.157178    0.123896
+H          -1.521430   -1.078590   -0.821724
+H          -1.946479   -0.140347    0.612464
+H          -1.170165   -1.735797    0.794719
+C           1.278142   -0.696416    0.626560
+H           1.289694   -1.652084    1.142469
+H           2.237111   -0.202988    0.501595
+H          -0.036783    0.913138   -1.722570
+C           0.193741    1.134066   -0.671805
+H          -0.558039    1.848779   -0.314019
+H           1.176418    1.610728   -0.626635
                    12
- energy=  -156.22962880788043     
-C          -1.284869   -0.697868    0.162127
-C           0.073069    0.005144    0.165595
-H          -1.583299   -1.004729   -0.852298
-H          -2.073924   -0.043346    0.547575
-H          -1.213379   -1.593679    0.777792
-C           1.260144   -0.682649    0.213388
-H           1.292122   -1.684632    0.590107
-H           2.179965   -0.105972    0.135487
-H           0.385820    0.295653   -1.131420
-C           0.071691    1.417365   -0.247212
-H          -0.815632    2.019091   -0.000650
-H           1.020665    1.938670   -0.155126
+energy=   -156.372856
+C          -1.192221   -0.824283    0.193022
+C           0.167469   -0.160455    0.115279
+H          -1.533122   -1.070814   -0.821360
+H          -1.937356   -0.144185    0.626794
+H          -1.163548   -1.743104    0.785100
+C           1.277874   -0.696166    0.626809
+H           1.285281   -1.648996    1.148542
+H           2.237805   -0.202676    0.509017
+H          -0.065036    0.930130   -1.723697
+C           0.192610    1.134282   -0.675595
+H          -0.542992    1.853518   -0.293624
+H           1.181342    1.599487   -0.647027
                    12
- energy=  -156.32199654803941     
-C          -1.280828   -0.700584    0.167684
-C           0.085124   -0.034986    0.237093
-H          -1.569618   -0.960896   -0.868501
-H          -2.071623   -0.041843    0.548977
-H          -1.241620   -1.618136    0.748950
-C           1.257428   -0.669279    0.300823
-H           1.322758   -1.699694    0.600189
-H           2.171677   -0.097490    0.127667
-H           0.221905    0.708181   -1.259081
-C           0.093269    1.354673   -0.331003
-H          -0.785536    1.968836   -0.046548
-H           1.010684    1.923055   -0.147436
+energy=   -156.373014
+C          -1.190174   -0.826521    0.191235
+C           0.169555   -0.163212    0.107533
+H          -1.545232   -1.064185   -0.820377
+H          -1.927875   -0.148915    0.641352
+H          -1.155612   -1.750138    0.775563
+C           1.277478   -0.695916    0.627340
+H           1.278304   -1.644835    1.156008
+H           2.238498   -0.202671    0.517697
+H          -0.089372    0.942755   -1.721938
+C           0.192807    1.134598   -0.677833
+H          -0.526718    1.857742   -0.272743
+H           1.186790    1.589328   -0.665899
                    12
- energy=  -156.36110597876672     
-C          -1.277589   -0.705451    0.166647
-C           0.085116   -0.033398    0.196004
-H          -1.601481   -0.879305   -0.876098
-H          -2.050860   -0.073692    0.623888
-H          -1.236057   -1.669664    0.673107
-C           1.255171   -0.653169    0.337315
-H           1.330130   -1.698342    0.605111
-H           2.170696   -0.094529    0.138709
-H          -0.001578    1.047763   -1.428464
-C           0.079187    1.354908   -0.380226
-H          -0.756809    1.971073   -0.026605
-H           1.017446    1.899629   -0.232307
+energy=   -156.373135
+C          -1.187879   -0.829344    0.189421
+C           0.171674   -0.165854    0.099649
+H          -1.557359   -1.058698   -0.818946
+H          -1.918338   -0.155109    0.656160
+H          -1.146902   -1.757663    0.765987
+C           1.276778   -0.695691    0.628070
+H           1.269759   -1.640507    1.163624
+H           2.239198   -0.203365    0.527290
+H          -0.111717    0.955224   -1.719998
+C           0.193367    1.134982   -0.680225
+H          -0.511009    1.860995   -0.253668
+H           1.191807    1.580349   -0.683959
                    12
- energy=  -156.37099364930964     
-C          -1.262641   -0.719984    0.150585
-C           0.092726   -0.036430    0.108588
-H          -1.668654   -0.811613   -0.869716
-H          -1.989222   -0.130350    0.725996
-H          -1.189091   -1.722084    0.579826
-C           1.254495   -0.647786    0.340103
-H           1.312559   -1.688715    0.639082
-H           2.188021   -0.110016    0.186616
-H          -0.216750    1.269782   -1.489590
-C           0.060414    1.372388   -0.433876
-H          -0.688091    1.992244    0.073001
-H           1.034162    1.868637   -0.366881
+energy=   -156.373214
+C          -1.185773   -0.832157    0.187546
+C           0.173387   -0.167485    0.091654
+H          -1.569524   -1.054290   -0.817131
+H          -1.909432   -0.162162    0.670790
+H          -1.137718   -1.764862    0.756744
+C           1.274941   -0.694209    0.630309
+H           1.258222   -1.634513    1.173122
+H           2.239221   -0.203694    0.539618
+H          -0.131958    0.967617   -1.719162
+C           0.194034    1.135910   -0.683868
+H          -0.496498    1.864167   -0.238377
+H           1.196212    1.573104   -0.702117
                    12
- energy=  -156.37318706516635     
-C          -1.243162   -0.741046    0.129202
-C           0.103882   -0.041990    0.021709
-H          -1.744537   -0.764197   -0.850658
-H          -1.902981   -0.197267    0.822613
-H          -1.133470   -1.770882    0.487565
-C           1.252389   -0.644960    0.342810
-H           1.276601   -1.672745    0.698321
-H           2.209763   -0.132513    0.261731
-H          -0.401488    1.431839   -1.480581
-C           0.050010    1.392581   -0.477357
-H          -0.574854    2.007810    0.188115
-H           1.051000    1.838961   -0.526409
+energy=   -156.373242
+C          -1.183899   -0.834919    0.185815
+C           0.175167   -0.168368    0.083646
+H          -1.582181   -1.050120   -0.815213
+H          -1.900812   -0.169417    0.685943
+H          -1.127794   -1.772186    0.747651
+C           1.272938   -0.692498    0.633088
+H           1.244520   -1.628545    1.182902
+H           2.239581   -0.204405    0.552860
+H          -0.150214    0.978976   -1.719460
+C           0.195195    1.137546   -0.688628
+H          -0.483048    1.867591   -0.226070
+H           1.200825    1.567373   -0.720233
 
- neb: imax,Gmax=                   98   6.5876403751860033E-002
       
      NEB Method
-     algorithm      =         0
+     algorithm      =         3 (QN Fixed Point - Damped Verlet)
      maxiter        =        10
      nbeads         =        10
      nhist          =        10
      natoms         =        12
+     system type    =         0
      stepsize       = 0.100E+00
      trust          = 0.100E+00
      kbeads         = 0.100E+01
@@ -126322,17 +216403,20 @@ H           1.051000    1.838961   -0.526409
      Grms tolerance = 0.300E-03
      Xmax tolerance = 0.180E-03
      Xrms tolerance = 0.120E-03
+     First Replica  = frozen
+     Last Replica   = frozen
       
 
      Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
      ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb    7    -156.324350    -156.231718    -156.373243    -156.229629  0.65876  0.00413  0.00152  0.05254  13156.1
-                                                                    
+@neb    7    -156.371771    -156.372658    -156.373242    -156.365987  0.00664  0.00085  0.00009  0.00008    141.5
+                                                       ok       ok  
 
- neb: iteration #                    8                    8
+ it,converged=                    7 F
+ neb: iteration #                    8
  neb: using fixed point
- neb: |<s|s>|,<g|s>=   5.0427395218587037E-002   6.4725750965535941E-002
- neb: running internal beads
+ neb: |<s|s>|,<g|s>=   1.8001286715448706E-002   2.8592416787182177E-003
+ neb: taking fixed point step, running internal beads
  neb: running bead                     2
 
                                  NWChem DFT Module
@@ -126342,6 +216426,16 @@ H           1.051000    1.838961   -0.526409
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -126358,9 +216452,9 @@ H           1.051000    1.838961   -0.526409
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -126389,7 +216483,7 @@ H           1.051000    1.838961   -0.526409
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -126401,315 +216495,569 @@ H           1.051000    1.838961   -0.526409
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    893.9
-   Time prior to 1st pass:    893.9
+   Time after variat. SCF:    141.8
+   Time prior to 1st pass:    141.8
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214351
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.917D+05 #integrals = 8.765D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1143119
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3709499073 -2.76D+02  5.74D-05  8.74D-06   894.5
- d= 0,ls=0.0,diis     2   -156.3709520733 -2.17D-06  8.93D-06  7.13D-08   894.8
- d= 0,ls=0.0,diis     3   -156.3709520930 -1.98D-08  2.58D-06  2.04D-08   895.1
- d= 0,ls=0.0,diis     4   -156.3709520956 -2.59D-09  6.12D-07  7.01D-10   895.4
- d= 0,ls=0.0,diis     5   -156.3709520957 -8.05D-11  2.05D-07  1.67D-10   895.7
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3709520957 -2.15D-11  5.95D-08  1.13D-11   896.0
- d= 0,ls=0.0,diis     7   -156.3709520957 -1.42D-12  3.12D-08  7.18D-13   896.3
+ d= 0,ls=0.0,diis     1   -156.3692849471 -2.76D+02  1.66D-05  6.15D-07   141.9
+ d= 0,ls=0.0,diis     2   -156.3692850802 -1.33D-07  3.05D-06  1.09D-08   141.9
 
 
-         Total DFT energy =     -156.370952095718
-      One electron energy =     -445.340469368117
-           Coulomb energy =      193.942327160872
-    Exchange-Corr. energy =      -24.599378121658
- Nuclear repulsion energy =      119.626568233185
+         Total DFT energy =     -156.369285080192
+      One electron energy =     -445.817014472521
+           Coulomb energy =      194.184483473288
+    Exchange-Corr. energy =      -24.604183504964
+ Nuclear repulsion energy =      119.867429424006
 
- Numeric. integr. density =       31.999981660987
+ Numeric. integr. density =       31.999991070215
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.010040D+01
-              MO Center=  5.7D-02,  1.5D+00,  1.9D-02, r^2= 3.2D-02
+ Vector    1  Occ=2.000000D+00  E=-1.012692D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.5D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985097  10 C  s         
+    10      0.985368   2 C  s                11      0.110222   2 C  s         
+    15     -0.096249   2 C  s                30      0.033630   6 C  s         
+     1     -0.027124   1 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.052194D-01
-              MO Center=  2.5D-02,  4.9D-02,  2.3D-02, r^2= 1.8D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011375D+01
+              MO Center= -1.2D+00, -8.0D-01,  1.9D-01, r^2= 8.3D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.333229   2 C  s                30      0.244630   6 C  s         
-     6      0.234192   1 C  s                45      0.195237  10 C  s         
-    11      0.171020   2 C  s                10     -0.162087   2 C  s         
+     1      0.981931   1 C  s                 2      0.112313   1 C  s         
+     6     -0.095238   1 C  s                40     -0.090151  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.908065D-01
-              MO Center= -2.9D-01, -5.9D-01,  3.6D-02, r^2= 2.8D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011080D+01
+              MO Center=  1.9D-01,  1.1D+00, -6.4D-01, r^2= 8.3D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.506287   1 C  s                30     -0.408657   6 C  s         
-     1     -0.165997   1 C  s                 2      0.157069   1 C  s         
+    40      0.981901  10 C  s                41      0.112010  10 C  s         
+    45     -0.093633  10 C  s                 1      0.088821   1 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.788690D-01
-              MO Center=  2.3D-01,  3.7D-01, -4.7D-03, r^2= 2.8D+00
+ Vector    4  Occ=2.000000D+00  E=-1.009882D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.1D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.414634  10 C  s                30     -0.357910   6 C  s         
-     6     -0.213045   1 C  s                13      0.196564   2 C  py        
-    41      0.171690  10 C  s                40     -0.163170  10 C  s         
+    25      0.985163   6 C  s                26      0.106598   6 C  s         
+    30     -0.081691   6 C  s                15      0.025689   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.191680D-01
-              MO Center=  1.9D-02,  4.5D-01,  1.9D-02, r^2= 3.5D+00
+ Vector    5  Occ=2.000000D+00  E=-8.069065D-01
+              MO Center=  1.3D-01, -1.1D-01,  5.2D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468718   2 C  s                45     -0.283558  10 C  s         
-    43     -0.209188  10 C  py               30     -0.190530   6 C  s         
-     6     -0.186679   1 C  s         
+    15      0.332558   2 C  s                45      0.247417  10 C  s         
+     6      0.229214   1 C  s                30      0.195022   6 C  s         
+    11      0.171175   2 C  s                10     -0.162520   2 C  s         
+    26      0.112070   6 C  s                40     -0.103549  10 C  s         
+    41      0.102459  10 C  s                25     -0.101445   6 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.523788D-01
-              MO Center=  1.8D-02,  4.8D-01,  3.6D-02, r^2= 3.2D+00
+ Vector    6  Occ=2.000000D+00  E=-6.911702D-01
+              MO Center= -5.7D-01, -9.4D-02, -1.1D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.270650  10 C  px               12      0.205518   2 C  px        
-    28      0.184868   6 C  py               46      0.174858  10 C  px        
-    49     -0.160603  11 H  s                 4     -0.153965   1 C  py        
+     6      0.509091   1 C  s                45     -0.408833  10 C  s         
+     1     -0.166357   1 C  s                 2      0.157215   1 C  s         
+    40      0.133288  10 C  s                41     -0.125131  10 C  s         
+    23      0.101134   5 H  s                12     -0.100544   2 C  px        
+    13     -0.100545   2 C  py               19      0.093890   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.439421D-01
-              MO Center= -4.1D-02,  1.3D-01,  5.6D-02, r^2= 3.4D+00
+ Vector    7  Occ=2.000000D+00  E=-6.786592D-01
+              MO Center=  5.0D-01, -1.2D-01,  1.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.226858   2 C  py               43     -0.210219  10 C  py        
-    27      0.207014   6 C  px                3     -0.182902   1 C  px        
-    21      0.155573   4 H  s                17      0.151921   2 C  py        
+    30      0.414860   6 C  s                45     -0.352840  10 C  s         
+     6     -0.213656   1 C  s                26      0.172729   6 C  s         
+    25     -0.164252   6 C  s                12      0.152077   2 C  px        
+    40      0.114969  10 C  s                41     -0.110040  10 C  s         
+    13     -0.097357   2 C  py               34      0.097738   7 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.323644D-01
-              MO Center=  6.0D-02, -7.6D-01, -5.7D-02, r^2= 2.7D+00
+ Vector    8  Occ=2.000000D+00  E=-5.180954D-01
+              MO Center=  4.4D-01, -2.7D-01,  2.2D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.261152   6 C  pz                5      0.235181   1 C  pz        
-    33      0.190939   6 C  pz                9      0.172024   1 C  pz        
-    38     -0.159574   9 H  s                14      0.157988   2 C  pz        
+    15      0.470434   2 C  s                30     -0.279183   6 C  s         
+    45     -0.198843  10 C  s                 6     -0.186413   1 C  s         
+    27     -0.179312   6 C  px                3      0.146707   1 C  px        
+    43     -0.143201  10 C  py               11      0.137713   2 C  s         
+    10     -0.134252   2 C  s                36     -0.125775   8 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.850948D-01
-              MO Center= -1.9D-01, -9.4D-01, -9.1D-02, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.517958D-01
+              MO Center=  4.5D-01, -3.0D-01,  2.6D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.293525   1 C  pz               29     -0.260603   6 C  pz        
-     9      0.234812   1 C  pz               33     -0.208748   6 C  pz        
-    19     -0.185776   3 H  s                20     -0.171154   3 H  s         
-    38      0.164835   9 H  s         
+    28      0.225106   6 C  py                3     -0.165145   1 C  px        
+    34     -0.158609   7 H  s                32      0.141876   6 C  py        
+    13      0.137601   2 C  py               12      0.135105   2 C  px        
+    36      0.134034   8 H  s                35     -0.127132   7 H  s         
+    43     -0.122804  10 C  py               42      0.120759  10 C  px        
 
- Vector   13  Occ=2.000000D+00  E=-3.703388D-01
-              MO Center= -4.4D-01, -2.4D-02,  1.3D-01, r^2= 3.9D+00
+ Vector   10  Occ=2.000000D+00  E=-4.442614D-01
+              MO Center=  2.0D-01, -1.6D-01,  1.1D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.261631   1 C  py                8      0.206789   1 C  py        
-    42      0.197068  10 C  px               21      0.190466   4 H  s         
-    22      0.178921   4 H  s         
+    27      0.192452   6 C  px                4      0.186585   1 C  py        
+    42     -0.179081  10 C  px               12     -0.177061   2 C  px        
+    23     -0.150037   5 H  s                51     -0.149845  12 H  s         
+    30      0.138722   6 C  s                43     -0.137491  10 C  py        
+     8      0.132720   1 C  py               46     -0.131637  10 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.640866D-01
-              MO Center=  5.0D-01, -2.2D-01,  2.8D-02, r^2= 3.0D+00
+ Vector   11  Occ=2.000000D+00  E=-4.362111D-01
+              MO Center= -4.1D-01,  3.0D-01, -3.5D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28     -0.272355   6 C  py               13      0.262313   2 C  py        
-    43     -0.237011  10 C  py               32     -0.220057   6 C  py        
-    17      0.165076   2 C  py               36     -0.160304   8 H  s         
-     4     -0.158113   1 C  py               37     -0.155316   8 H  s         
+    44      0.234495  10 C  pz               38     -0.169538   9 H  s         
+    48      0.168667  10 C  pz                5      0.159489   1 C  pz        
+    39     -0.150433   9 H  s                 4      0.145116   1 C  py        
+    21      0.129152   4 H  s                49      0.128449  11 H  s         
+    43      0.125745  10 C  py               22      0.117421   4 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.336415D-01
-              MO Center=  9.4D-03,  2.6D-01,  2.9D-02, r^2= 3.1D+00
+ Vector   12  Occ=2.000000D+00  E=-3.878952D-01
+              MO Center= -8.5D-01, -1.3D-02, -3.2D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.293966   2 C  px                3     -0.238962   1 C  px        
-    27     -0.230670   6 C  px               16      0.203000   2 C  px        
-     7     -0.192752   1 C  px               31     -0.182380   6 C  px        
-    42     -0.181307  10 C  px               50      0.158332  11 H  s         
-    46     -0.154085  10 C  px        
+     5      0.277995   1 C  pz                9      0.222061   1 C  pz        
+    19     -0.192763   3 H  s                44     -0.189298  10 C  pz        
+    20     -0.178064   3 H  s                21      0.151550   4 H  s         
+    48     -0.151526  10 C  pz               38      0.148231   9 H  s         
+    43     -0.148023  10 C  py               49     -0.140918  11 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.407696D-01
-              MO Center=  2.3D-02,  6.5D-01,  3.1D-02, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.702844D-01
+              MO Center= -3.1D-01, -5.5D-01,  2.8D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.375819  10 C  pz               44      0.348058  10 C  pz        
-    18      0.313392   2 C  pz               14      0.309079   2 C  pz        
+     4      0.209590   1 C  py               23     -0.196378   5 H  s         
+    27     -0.194311   6 C  px               24     -0.183795   5 H  s         
+     8      0.170521   1 C  py                3     -0.166920   1 C  px        
+    42      0.145473  10 C  px                5     -0.143267   1 C  pz        
+    36     -0.143201   8 H  s                37     -0.142473   8 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.559037D-02
-              MO Center= -8.1D-04,  5.6D-01,  3.1D-02, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.596661D-01
+              MO Center=  2.1D-01,  5.3D-01, -2.5D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.635175  10 C  pz               18      0.616414   2 C  pz        
-    14      0.373747   2 C  pz               20      0.337575   3 H  s         
-    44     -0.338817  10 C  pz               39      0.312332   9 H  s         
-    24     -0.201207   5 H  s                35     -0.185180   7 H  s         
+    42      0.270679  10 C  px               12     -0.231957   2 C  px        
+    46      0.225708  10 C  px               51      0.182990  12 H  s         
+    52      0.181953  12 H  s                 3      0.178127   1 C  px        
+    27      0.157911   6 C  px               16     -0.143958   2 C  px        
+    50     -0.143811  11 H  s                 7      0.137056   1 C  px        
 
- Vector   18  Occ=0.000000D+00  E= 1.190909D-01
-              MO Center=  1.3D-02, -3.6D-01,  6.9D-03, r^2= 6.2D+00
+ Vector   15  Occ=2.000000D+00  E=-3.333087D-01
+              MO Center=  3.0D-01, -2.0D-01,  1.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.260492   1 C  s                30      1.202114   6 C  s         
-    24     -0.676001   5 H  s                37     -0.674398   8 H  s         
-    22     -0.658868   4 H  s                45      0.646963  10 C  s         
-    35     -0.637320   7 H  s                20     -0.617036   3 H  s         
-    39     -0.607230   9 H  s                52     -0.558446  12 H  s         
+    13      0.254046   2 C  py               43     -0.216920  10 C  py        
+    17      0.176097   2 C  py                3     -0.173097   1 C  px        
+    44      0.171075  10 C  pz               35      0.165642   7 H  s         
+    47     -0.166350  10 C  py                4     -0.158745   1 C  py        
+    28     -0.153752   6 C  py               34      0.149601   7 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.583733D-01
-              MO Center=  2.6D-01, -3.4D-01,  5.4D-02, r^2= 5.7D+00
+ Vector   16  Occ=2.000000D+00  E=-2.407804D-01
+              MO Center=  6.0D-01, -3.7D-01,  2.9D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.878906   8 H  s                 8     -0.727346   1 C  py        
-    32     -0.723890   6 C  py               35     -0.703297   7 H  s         
-    22      0.696845   4 H  s                24     -0.693911   5 H  s         
-    52      0.616983  12 H  s                39     -0.608965   9 H  s         
-    20     -0.524481   3 H  s                45     -0.452412  10 C  s         
+    33      0.328992   6 C  pz               29      0.302870   6 C  pz        
+    18      0.282301   2 C  pz               14      0.273030   2 C  pz        
+    32      0.184944   6 C  py               28      0.174204   6 C  py        
+    13      0.136345   2 C  py               17      0.135662   2 C  py        
+    39      0.133068   9 H  s                20      0.127650   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.681314D-01
-              MO Center= -2.9D-01,  7.1D-01,  8.3D-02, r^2= 5.1D+00
+ Vector   17  Occ=0.000000D+00  E= 3.754639D-02
+              MO Center=  5.1D-01, -3.7D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.072365  11 H  s                52     -0.853475  12 H  s         
-    46      0.824769  10 C  px               22      0.687374   4 H  s         
-     7      0.639606   1 C  px               31      0.478579   6 C  px        
-     6      0.456048   1 C  s                30     -0.449670   6 C  s         
-    24     -0.434318   5 H  s                35      0.394769   7 H  s         
+    33     -0.551036   6 C  pz               18      0.537026   2 C  pz        
+    20      0.340486   3 H  s                14      0.326797   2 C  pz        
+    32     -0.320609   6 C  py               17      0.297633   2 C  py        
+    29     -0.289807   6 C  pz               39      0.290874   9 H  s         
+    22     -0.212301   4 H  s                50     -0.200371  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.842993D-01
-              MO Center= -2.9D-01, -7.6D-01, -7.1D-02, r^2= 6.0D+00
+ Vector   18  Occ=0.000000D+00  E= 1.181603D-01
+              MO Center= -2.3D-01,  6.6D-02, -1.5D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.776090   1 C  s                30     -1.501083   6 C  s         
-    22     -0.922396   4 H  s                20     -0.892224   3 H  s         
-    35      0.771492   7 H  s                39      0.754550   9 H  s         
-    24     -0.630966   5 H  s                37      0.622671   8 H  s         
-     7     -0.333905   1 C  px               52      0.313061  12 H  s         
+     6      1.240096   1 C  s                45      1.220436  10 C  s         
+    22     -0.666640   4 H  s                39     -0.653804   9 H  s         
+    52     -0.645517  12 H  s                50     -0.641595  11 H  s         
+    24     -0.637686   5 H  s                30      0.639357   6 C  s         
+    20     -0.629351   3 H  s                37     -0.534620   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.878006D-01
-              MO Center=  2.1D-01,  1.5D-01, -2.4D-01, r^2= 5.9D+00
+ Vector   19  Occ=0.000000D+00  E= 1.554270D-01
+              MO Center= -3.2D-02,  2.0D-01, -1.2D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.230720  10 C  s                30     -0.936849   6 C  s         
-    39      0.922381   9 H  s                52     -0.785230  12 H  s         
-    50     -0.764997  11 H  s                33      0.675743   6 C  pz        
-    24     -0.659420   5 H  s                37      0.618924   8 H  s         
-     9      0.570078   1 C  pz               20      0.522440   3 H  s         
+    52      0.862415  12 H  s                46     -0.798741  10 C  px        
+    24      0.779108   5 H  s                50     -0.678285  11 H  s         
+    39     -0.656707   9 H  s                22     -0.594443   4 H  s         
+    37      0.566102   8 H  s                 8      0.480180   1 C  py        
+    20     -0.475357   3 H  s                30     -0.444138   6 C  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.014800D-01
-              MO Center= -4.0D-01, -7.1D-02,  1.2D-01, r^2= 5.8D+00
+ Vector   20  Occ=0.000000D+00  E= 1.684535D-01
+              MO Center=  5.2D-01, -5.6D-01,  4.5D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.259309  10 C  s                 9     -0.926531   1 C  pz        
-    20     -0.891490   3 H  s                24      0.855000   5 H  s         
-    50     -0.787056  11 H  s                52     -0.632164  12 H  s         
-    30     -0.610863   6 C  s                35      0.558401   7 H  s         
-    33     -0.535143   6 C  pz               22      0.489471   4 H  s         
+    35      1.028880   7 H  s                37     -0.911177   8 H  s         
+    24      0.708012   5 H  s                32      0.680265   6 C  py        
+     8      0.611430   1 C  py               52     -0.471365  12 H  s         
+    22     -0.408646   4 H  s                50      0.397666  11 H  s         
+     6      0.385791   1 C  s                46      0.385991  10 C  px        
 
- Vector   24  Occ=0.000000D+00  E= 2.067162D-01
-              MO Center=  2.7D-01, -1.1D+00, -1.0D-01, r^2= 4.4D+00
+ Vector   21  Occ=0.000000D+00  E= 1.833652D-01
+              MO Center= -7.2D-01,  8.9D-02, -3.0D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35     -1.113591   7 H  s                39      1.083371   9 H  s         
-    33      1.049337   6 C  pz               20     -0.893792   3 H  s         
-     9     -0.788800   1 C  pz               24      0.766757   5 H  s         
-    30      0.324429   6 C  s                37     -0.318753   8 H  s         
-    45     -0.290098  10 C  s                29      0.269185   6 C  pz        
+     6      1.779768   1 C  s                45     -1.543361  10 C  s         
+    20     -0.846989   3 H  s                22     -0.844654   4 H  s         
+    39      0.791211   9 H  s                24     -0.755985   5 H  s         
+    50      0.709763  11 H  s                52      0.698229  12 H  s         
+     7     -0.304224   1 C  px               47     -0.233060  10 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.352202D-01
-              MO Center=  1.1D-01,  1.5D-01,  1.2D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.902505D-01
+              MO Center=  8.4D-02, -8.4D-02, -2.1D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37     -1.053782   8 H  s                22      1.003503   4 H  s         
-    32      0.929926   6 C  py                8     -0.799575   1 C  py        
-    50     -0.757359  11 H  s                52      0.722920  12 H  s         
-    24     -0.646664   5 H  s                46     -0.632959  10 C  px        
-    35      0.595727   7 H  s                30      0.501117   6 C  s         
+    30      1.107038   6 C  s                39      0.887840   9 H  s         
+    37     -0.726083   8 H  s                20      0.679885   3 H  s         
+    50     -0.672810  11 H  s                35     -0.660668   7 H  s         
+    22     -0.648278   4 H  s                45     -0.602230  10 C  s         
+    48      0.593732  10 C  pz                8      0.521090   1 C  py        
 
- Vector   26  Occ=0.000000D+00  E= 2.531067D-01
-              MO Center= -8.3D-02, -3.4D-01,  4.9D-03, r^2= 3.6D+00
+ Vector   23  Occ=0.000000D+00  E= 1.996847D-01
+              MO Center=  2.2D-01, -2.1D-01,  2.9D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.851964   2 C  s                 6     -1.133058   1 C  s         
-    31      1.052521   6 C  px               30     -1.041513   6 C  s         
-     7     -0.978891   1 C  px               45     -0.734247  10 C  s         
-    17     -0.698197   2 C  py                8     -0.561760   1 C  py        
-    47      0.379432  10 C  py               37     -0.299856   8 H  s         
+    30      1.441027   6 C  s                35     -0.884502   7 H  s         
+    45     -0.791988  10 C  s                37     -0.777594   8 H  s         
+    22      0.726584   4 H  s                 9     -0.677983   1 C  pz        
+    20     -0.649906   3 H  s                52      0.635678  12 H  s         
+    50      0.621563  11 H  s                 6     -0.530205   1 C  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.456974D-01
-              MO Center=  8.1D-02,  2.2D-01,  8.6D-03, r^2= 4.8D+00
+ Vector   24  Occ=0.000000D+00  E= 2.076016D-01
+              MO Center= -8.2D-01,  3.0D-01, -5.4D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.332939   2 C  px               46     -1.473023  10 C  px        
-    30     -1.148652   6 C  s                52      1.146932  12 H  s         
-     6      1.093063   1 C  s                50     -1.075839  11 H  s         
-    32     -0.983759   6 C  py               31      0.954942   6 C  px        
-     8      0.946070   1 C  py                7      0.925887   1 C  px        
+    20      1.064435   3 H  s                39     -1.026698   9 H  s         
+    50      1.002853  11 H  s                22     -0.842449   4 H  s         
+     9      0.836135   1 C  pz               48     -0.805331  10 C  pz        
+    47     -0.525816  10 C  py                8      0.329550   1 C  py        
+    45     -0.269445  10 C  s                52      0.259468  12 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.304774D-01
-              MO Center=  4.5D-02,  1.2D+00,  2.4D-02, r^2= 3.4D+00
+ Vector   25  Occ=0.000000D+00  E= 2.354151D-01
+              MO Center=  2.1D-01, -1.9D-01,  2.3D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.097289   2 C  py               45     -2.906963  10 C  s         
-    47      2.847468  10 C  py               15      2.304253   2 C  s         
-     7      0.883831   1 C  px               31     -0.862888   6 C  px        
-    37      0.628938   8 H  s                22      0.603281   4 H  s         
-     6      0.504763   1 C  s                50     -0.418923  11 H  s         
+    24      1.066819   5 H  s                52     -1.011273  12 H  s         
+    35     -0.821045   7 H  s                46      0.818620  10 C  px        
+    37      0.688617   8 H  s                 8      0.679051   1 C  py        
+    22     -0.607248   4 H  s                45      0.580986  10 C  s         
+    50      0.569694  11 H  s                32     -0.478953   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.506948D-01
-              MO Center= -6.3D-02, -5.0D-01,  3.0D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.551940D-01
+              MO Center= -2.5D-01, -3.8D-02, -9.8D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.583309   6 C  px                8      0.509737   1 C  py        
-    27     -0.464286   6 C  px                7     -0.451342   1 C  px        
-     3      0.396580   1 C  px               21     -0.372859   4 H  s         
-    43      0.362900  10 C  py               36     -0.349974   8 H  s         
-     4     -0.327772   1 C  py               32      0.311801   6 C  py        
+    15      2.865323   2 C  s                 6     -1.107708   1 C  s         
+    45     -1.080339  10 C  s                 7     -0.999188   1 C  px        
+    47      0.976267  10 C  py               30     -0.734797   6 C  s         
+    16     -0.607448   2 C  px                8     -0.532322   1 C  py        
+    48     -0.373152  10 C  pz               46      0.369199  10 C  px        
+
+ Vector   27  Occ=0.000000D+00  E= 3.451969D-01
+              MO Center=  3.0D-01, -1.4D-01,  1.0D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.786293   2 C  py               16      1.352397   2 C  px        
+     7      1.274204   1 C  px               32     -1.214015   6 C  py        
+    45     -1.212380  10 C  s                37      1.152264   8 H  s         
+    47      1.138095  10 C  py                6      1.122030   1 C  s         
+    35     -1.096901   7 H  s                18     -0.769869   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.331412D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.922583   6 C  s                16     -2.589751   2 C  px        
+    31     -2.433411   6 C  px               15     -2.326887   2 C  s         
+    17      1.274863   2 C  py               32      1.167408   6 C  py        
+    18     -1.153010   2 C  pz               33     -0.984291   6 C  pz        
+     8     -0.852006   1 C  py               46      0.816272  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.503605D-01
+              MO Center= -4.0D-01,  9.5D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.587551  10 C  px                8      0.570891   1 C  py        
+    42      0.460625  10 C  px                4     -0.452762   1 C  py        
+     9     -0.370382   1 C  pz               23      0.365388   5 H  s         
+    51      0.355130  12 H  s                47     -0.348455  10 C  py        
+    15     -0.307310   2 C  s                27     -0.301978   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.898674D-01
+              MO Center= -3.7D-01, -5.7D-01,  1.7D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.073146   1 C  px                3     -0.704794   1 C  px        
+    16      0.639347   2 C  px               32     -0.560296   6 C  py        
+    46     -0.447252  10 C  px               31     -0.410492   6 C  px        
+     6      0.360844   1 C  s                48     -0.350869  10 C  pz        
+    27      0.321702   6 C  px               15     -0.301706   2 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.051451D-01
+              MO Center=  4.1D-01, -4.9D-02,  4.1D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.825562  10 C  py               29     -0.605151   6 C  pz        
+     9      0.570706   1 C  pz               33      0.553541   6 C  pz        
+    43     -0.448888  10 C  py               14     -0.386040   2 C  pz        
+    17      0.383895   2 C  py               16     -0.317460   2 C  px        
+    49     -0.283168  11 H  s                 5     -0.274358   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.176495D-01
+              MO Center=  1.8D-01,  2.2D-01, -3.7D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.704648   2 C  px               47     -0.699328  10 C  py        
+    48      0.652762  10 C  pz                8      0.609516   1 C  py        
+    15     -0.575489   2 C  s                43      0.504174  10 C  py        
+     7      0.490046   1 C  px               44     -0.482408  10 C  pz        
+    30     -0.434326   6 C  s                18      0.414627   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.675330D-01
+              MO Center= -3.0D-01,  1.5D-01, -9.6D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.925346  10 C  pz                9     -0.740610   1 C  pz        
+    47      0.609537  10 C  py               44     -0.583701  10 C  pz        
+     8     -0.579639   1 C  py                5      0.457387   1 C  pz        
+    19     -0.342341   3 H  s                38      0.341041   9 H  s         
+     4      0.318806   1 C  py               21      0.310510   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.156725D-01
+              MO Center=  5.9D-01, -2.4D-01,  3.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.688752   6 C  pz               29     -0.608341   6 C  pz        
+    17     -0.573328   2 C  py               32      0.539222   6 C  py        
+    16      0.525227   2 C  px               30     -0.502437   6 C  s         
+    28     -0.478894   6 C  py               48     -0.457404  10 C  pz        
+     9     -0.323208   1 C  pz               14      0.323559   2 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.426700D-01
+              MO Center=  3.9D-01, -7.0D-02,  1.6D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.819282   2 C  px               17      0.752778   2 C  py        
+    13     -0.643838   2 C  py               47      0.630502  10 C  py        
+    30     -0.552005   6 C  s                 8      0.515305   1 C  py        
+    34      0.474961   7 H  s                48     -0.451673  10 C  pz        
+     9     -0.397671   1 C  pz               51     -0.377313  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.522252D-01
+              MO Center=  9.1D-01, -4.7D-01,  4.7D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.647378   1 C  px               36     -0.644735   8 H  s         
+    12     -0.588578   2 C  px               31      0.489923   6 C  px        
+    17      0.472007   2 C  py               16      0.464532   2 C  px        
+    30      0.457523   6 C  s                34     -0.434081   7 H  s         
+    27     -0.409822   6 C  px               46      0.344214  10 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.818813D-01
+              MO Center= -9.9D-02, -3.3D-01,  2.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.544180   2 C  pz                9     -1.013169   1 C  pz        
+    16      1.006233   2 C  px               30     -0.949683   6 C  s         
+    45      0.741635  10 C  s                46     -0.704522  10 C  px        
+    14     -0.629678   2 C  pz                6      0.572097   1 C  s         
+    17     -0.541543   2 C  py                7     -0.489068   1 C  px        
+
+ Vector   38  Occ=0.000000D+00  E= 9.327988D-01
+              MO Center= -1.8D-01, -2.9D-02, -7.8D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.196701   1 C  py               16      1.177060   2 C  px        
+    17     -1.099641   2 C  py               48      0.996969  10 C  pz        
+    30     -0.880651   6 C  s                46     -0.823893  10 C  px        
+     9      0.725281   1 C  pz               47      0.716406  10 C  py        
+    22     -0.709791   4 H  s                50     -0.703597  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.760598D-01
+              MO Center= -6.5D-01,  1.7D-02, -3.0D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.912594   2 C  px               30     -0.810673   6 C  s         
+    18      0.691217   2 C  pz               20     -0.555530   3 H  s         
+     9     -0.545804   1 C  pz               19      0.534419   3 H  s         
+     8      0.520967   1 C  py               17     -0.498000   2 C  py        
+    38      0.483251   9 H  s                21      0.474900   4 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.933593D-01
+              MO Center=  1.9D-01,  8.8D-02, -7.6D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.429025  10 C  px               17     -1.017559   2 C  py        
+    16     -0.930066   2 C  px               52     -0.897728  12 H  s         
+     6     -0.782441   1 C  s                 9     -0.770661   1 C  pz        
+     8      0.762788   1 C  py               24      0.702708   5 H  s         
+    37     -0.696416   8 H  s                42     -0.684562  10 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.042099D+00
+              MO Center= -6.1D-01, -3.8D-02, -2.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.829636   3 H  s                18      0.698186   2 C  pz        
+    19     -0.636488   3 H  s                50     -0.531680  11 H  s         
+    39      0.525829   9 H  s                37     -0.520116   8 H  s         
+    21      0.516232   4 H  s                22     -0.485204   4 H  s         
+    49      0.486845  11 H  s                31      0.478474   6 C  px        
+
+ Vector   42  Occ=0.000000D+00  E= 1.056001D+00
+              MO Center=  6.5D-01, -4.6D-01,  4.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.386759   6 C  py               35      1.231315   7 H  s         
+    37     -1.229614   8 H  s                31      0.889484   6 C  px        
+    46     -0.791122  10 C  px               22      0.760424   4 H  s         
+    28     -0.684417   6 C  py                8     -0.596230   1 C  py        
+    52      0.550777  12 H  s                33     -0.546470   6 C  pz        
+
+ Vector   43  Occ=0.000000D+00  E= 1.084033D+00
+              MO Center= -4.9D-01,  3.6D-01, -7.7D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.131370   9 H  s                20     -0.909410   3 H  s         
+    50     -0.748570  11 H  s                38     -0.742019   9 H  s         
+    22      0.686116   4 H  s                19      0.543925   3 H  s         
+    48      0.490297  10 C  pz                9     -0.454769   1 C  pz        
+    49      0.437285  11 H  s                44     -0.423639  10 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.088096D+00
+              MO Center= -4.4D-01, -2.1D-01,  1.9D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.818055   5 H  s                24     -0.619101   5 H  s         
+    32     -0.592342   6 C  py               51     -0.577202  12 H  s         
+    46      0.508660  10 C  px               31     -0.491962   6 C  px        
+    49      0.479163  11 H  s                21     -0.471056   4 H  s         
+    22      0.456091   4 H  s                50     -0.425125  11 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.115787D+00
+              MO Center=  1.2D-01, -2.0D-01,  1.3D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.026018   5 H  s                51     -0.751145  12 H  s         
+    52      0.747217  12 H  s                23     -0.718138   5 H  s         
+    35     -0.618147   7 H  s                30      0.548349   6 C  s         
+    37     -0.523623   8 H  s                 6     -0.502714   1 C  s         
+    31      0.494302   6 C  px               16     -0.376450   2 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.147039D+00
+              MO Center= -1.2D-01,  4.9D-01, -3.7D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.029059  10 C  py               52     -0.962153  12 H  s         
+    17      0.705528   2 C  py                6     -0.612913   1 C  s         
+    16     -0.613892   2 C  px               24      0.595750   5 H  s         
+    46      0.595203  10 C  px               50     -0.597031  11 H  s         
+    31     -0.563981   6 C  px               38      0.529430   9 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.164052D+00
+              MO Center= -2.3D-03, -2.9D-01,  2.1D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.611694   2 C  px               30     -1.583265   6 C  s         
+    31      1.375431   6 C  px               17     -1.282022   2 C  py        
+    18      1.139005   2 C  pz               45      0.860524  10 C  s         
+     8      0.779118   1 C  py               35     -0.722282   7 H  s         
+    15      0.638060   2 C  s                12     -0.634347   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.429007D+00
+              MO Center=  5.0D-01, -3.4D-01,  2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.333522   6 C  s                26     -1.262277   6 C  s         
+    11     -0.926886   2 C  s                15      0.880764   2 C  s         
+    16     -0.846983   2 C  px               37     -0.627516   8 H  s         
+    35     -0.600199   7 H  s                 2     -0.549092   1 C  s         
+    45      0.544419  10 C  s                41     -0.528432  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.516698D+00
+              MO Center=  6.6D-01, -4.5D-01,  3.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.086043   2 C  py               32     -2.266074   6 C  py        
+    16      2.242206   2 C  px               45     -1.599901  10 C  s         
+    31     -1.443790   6 C  px               18     -1.344304   2 C  pz        
+     6      1.303871   1 C  s                33      1.042151   6 C  pz        
+     7      0.823716   1 C  px               35     -0.822538   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.752862D+00
+              MO Center=  4.3D-01, -2.5D-01,  1.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.626110   6 C  s                 6     -2.192544   1 C  s         
+    16     -1.827958   2 C  px               45     -1.766327  10 C  s         
+    15     -1.643096   2 C  s                26     -1.283718   6 C  s         
+     2      0.984786   1 C  s                41      0.971540  10 C  s         
+    31     -0.829904   6 C  px               32      0.733217   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.904050D+00
+              MO Center=  1.4D-01, -6.4D-03,  3.7D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.099555   2 C  s                45     -2.934832  10 C  s         
+    30     -2.384891   6 C  s                 6     -2.254452   1 C  s         
+    11     -1.651421   2 C  s                41      1.038820  10 C  s         
+     2      0.786115   1 C  s                31      0.644727   6 C  px        
+    47      0.562441  10 C  py                7     -0.547653   1 C  px        
+
+ Vector   52  Occ=0.000000D+00  E= 2.044140D+00
+              MO Center= -5.8D-01,  8.1D-02, -1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.258852   1 C  s                45     -3.845553  10 C  s         
+    17      2.180888   2 C  py               16      1.651440   2 C  px        
+     2     -1.555111   1 C  s                41      1.439806  10 C  s         
+    18     -0.873028   2 C  pz                7      0.796820   1 C  px        
+    32     -0.794492   6 C  py               47      0.761086  10 C  py        
 
 
  center of mass
  --------------
- x =  -0.01072105 y =   0.05072514 z =   0.05460876
+ x =   0.16302731 y =  -0.23846260 z =   0.11276439
 
  moments of inertia (a.u.)
  ------------------
-         200.495929636615          -4.056343238570          18.626489260355
-          -4.056343238570         213.792780450960           0.078525846374
-          18.626489260355           0.078525846374         387.784388101202
+         209.259058509778         -23.117457916945         -22.060874197528
+         -23.117457916945         248.545041182113          74.742136687939
+         -22.060874197528          74.742136687939         340.243820970435
 
      Multipole analysis of the density
      ---------------------------------
@@ -126718,19 +217066,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.023244      0.184189      0.184189     -0.391621
-     1   0 1 0     -0.202716     -0.183702     -0.183702      0.164687
-     1   0 0 1     -0.078133     -0.729623     -0.729623      1.381114
+     1   1 0 0     -0.159612     -2.130709     -2.130709      4.101806
+     1   0 1 0      0.045783      3.628627      3.628627     -7.211472
+     1   0 0 1     -0.112511     -1.475542     -1.475542      2.838573
 
-     2   2 0 0    -18.854873    -75.186714    -75.186714    131.518554
-     2   1 1 0      0.057525     -1.240189     -1.240189      2.537904
-     2   1 0 1     -0.164333      5.845006      5.845006    -11.854345
-     2   0 2 0    -19.202158    -69.931872    -69.931872    120.661586
-     2   0 1 1     -0.166968      0.055878      0.055878     -0.278725
-     2   0 0 2    -20.855902    -16.664116    -16.664116     12.472331
+     2   2 0 0    -19.124940    -71.368824    -71.368824    123.612708
+     2   1 1 0      0.368290     -7.134355     -7.134355     14.637001
+     2   1 0 1      0.058749     -6.715103     -6.715103     13.488954
+     2   0 2 0    -19.446023    -60.105032    -60.105032    100.764041
+     2   0 1 1     -0.568113     23.504341     23.504341    -47.576795
+     2   0 0 2    -20.492789    -30.836378    -30.836378     41.179967
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -126751,28 +217160,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.451985  -1.242867   0.274907    0.000425  -0.001220  -0.000455
-   2 C      -0.014263   0.257149   0.165890    0.000100  -0.000111   0.002564
-   3 H      -2.752337  -2.234271  -1.528856   -0.000490  -0.000917  -0.000403
-   4 H      -4.073374  -0.013917   0.616580    0.001713  -0.000176  -0.000818
-   5 H      -2.370382  -2.700774   1.746964    0.000195  -0.001316  -0.001327
-   6 C       2.323465  -1.332712  -0.195796   -0.000210   0.000816   0.001436
-   7 H       2.443679  -2.871819   1.181323    0.000585   0.001239   0.000027
-   8 H       4.058451  -0.214960  -0.102509    0.000289  -0.000694   0.000315
-   9 H       2.146586  -2.137469  -2.091187   -0.006013   0.006895   0.002243
-  10 C       0.108118   2.768251   0.035458    0.000932  -0.000572  -0.000662
-  11 H      -1.561663   3.951589   0.111200    0.000387  -0.001327  -0.000752
-  12 H       1.925413   3.687383  -0.235157    0.002086  -0.002618  -0.002168
+   1 C      -2.260834  -1.551591   0.364759   -0.000214   0.000769  -0.002116
+   2 C       0.304574  -0.285023   0.277080   -0.000801   0.001372  -0.001118
+   3 H      -2.892453  -2.084235  -1.546334   -0.002099  -0.001095  -0.001043
+   4 H      -3.692396  -0.264917   1.133920    0.000104   0.000132  -0.001269
+   5 H      -2.190430  -3.257547   1.520770    0.001552   0.001775  -0.001315
+   6 C       2.419353  -1.316913   1.155204   -0.000313   0.000318  -0.005559
+   7 H       2.401195  -3.086958   2.171867   -0.002335   0.004155  -0.000601
+   8 H       4.217262  -0.359523   0.909492   -0.001003   0.001775  -0.002416
+   9 H       0.024874   1.460505  -3.144754    0.005385  -0.015003   0.006595
+  10 C       0.377793   2.128685  -1.215647   -0.000864   0.001688   0.001998
+  11 H      -1.042239   3.487722  -0.540934    0.001240   0.002734   0.006979
+  12 H       2.230681   3.042530  -1.153830   -0.000653   0.001378  -0.000135
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     2
- neb: final energy  -156.37095209571839     
+ neb: final energy  -156.36928508019213     
  neb: running bead                     3
 
                                  NWChem DFT Module
@@ -126782,6 +217191,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -126798,9 +217217,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -126829,7 +217248,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -126841,316 +217260,568 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    897.0
-   Time prior to 1st pass:    897.0
+   Time after variat. SCF:    142.2
+   Time prior to 1st pass:    142.2
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214351
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.929D+05 #integrals = 8.787D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1143119
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3611717282 -2.76D+02  1.03D-04  2.49D-05   897.7
- d= 0,ls=0.0,diis     2   -156.3611776393 -5.91D-06  1.96D-05  3.15D-07   898.0
- d= 0,ls=0.0,diis     3   -156.3611776714 -3.21D-08  9.07D-06  3.57D-07   898.3
- d= 0,ls=0.0,diis     4   -156.3611777162 -4.47D-08  2.35D-06  1.60D-08   898.6
- d= 0,ls=0.0,diis     5   -156.3611777179 -1.74D-09  8.54D-07  3.13D-09   898.9
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3611777183 -4.15D-10  1.30D-07  2.45D-11   899.2
- d= 0,ls=0.0,diis     7   -156.3611777183 -4.83D-12  3.12D-08  7.25D-13   900.0
+ d= 0,ls=0.0,diis     1   -156.3712274933 -2.76D+02  3.32D-05  2.33D-06   142.3
+ d= 0,ls=0.0,diis     2   -156.3712278973 -4.04D-07  7.07D-06  5.35D-08   142.3
 
 
-         Total DFT energy =     -156.361177718313
-      One electron energy =     -446.180558285256
-           Coulomb energy =      194.366289264660
-    Exchange-Corr. energy =      -24.602957511155
- Nuclear repulsion energy =      120.056048813439
+         Total DFT energy =     -156.371227897292
+      One electron energy =     -445.403342515032
+           Coulomb energy =      193.974087661318
+    Exchange-Corr. energy =      -24.599501068612
+ Nuclear repulsion energy =      119.657528025034
 
- Numeric. integr. density =       31.999980627297
+ Numeric. integr. density =       31.999991672357
 
-     Total iterative time =      3.0s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009822D+01
-              MO Center=  5.3D-02,  1.5D+00,  1.5D-02, r^2= 3.1D-02
+ Vector    1  Occ=2.000000D+00  E=-1.012802D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.4D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985196  10 C  s         
+    10      0.985436   2 C  s                11      0.110131   2 C  s         
+    15     -0.095764   2 C  s                30      0.033368   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.093537D-01
-              MO Center=  5.6D-02,  4.9D-02,  4.1D-02, r^2= 1.7D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011364D+01
+              MO Center= -1.2D+00, -8.0D-01,  1.9D-01, r^2= 1.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.340790   2 C  s                30      0.252481   6 C  s         
-     6      0.221959   1 C  s                45      0.184786  10 C  s         
-    11      0.168371   2 C  s                10     -0.162141   2 C  s         
+     1      0.980563   1 C  s                 2      0.112176   1 C  s         
+    40     -0.104585  10 C  s                 6     -0.095119   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.918586D-01
-              MO Center= -5.0D-01, -5.4D-01,  7.7D-02, r^2= 2.6D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011113D+01
+              MO Center=  1.8D-01,  1.1D+00, -6.4D-01, r^2= 1.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.536192   1 C  s                30     -0.354412   6 C  s         
-     1     -0.175771   1 C  s                 2      0.166371   1 C  s         
+    40      0.980462  10 C  s                41      0.111753  10 C  s         
+     1      0.103319   1 C  s                45     -0.093173  10 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.770496D-01
-              MO Center=  3.5D-01,  3.8D-01, -6.0D-04, r^2= 2.6D+00
+ Vector    4  Occ=2.000000D+00  E=-1.009987D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.2D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.413364  10 C  s                30      0.400289   6 C  s         
-    13     -0.194098   2 C  py               41     -0.169260  10 C  s         
-    40      0.161722  10 C  s         
+    25      0.985136   6 C  s                26      0.106537   6 C  s         
+    30     -0.081384   6 C  s                15      0.025508   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.172615D-01
-              MO Center=  4.0D-02,  4.2D-01,  3.9D-02, r^2= 3.5D+00
+ Vector    5  Occ=2.000000D+00  E=-8.054539D-01
+              MO Center=  1.2D-01, -1.2D-01,  5.6D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.477051   2 C  s                45     -0.285154  10 C  s         
-    43     -0.203611  10 C  py               30     -0.202320   6 C  s         
-     6     -0.186611   1 C  s                27     -0.150315   6 C  px        
+    15      0.332771   2 C  s                45      0.244582  10 C  s         
+     6      0.233335   1 C  s                30      0.196073   6 C  s         
+    11      0.171352   2 C  s                10     -0.162313   2 C  s         
+    26      0.112513   6 C  s                40     -0.102470  10 C  s         
+    25     -0.101865   6 C  s                41      0.101632  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.528973D-01
-              MO Center=  4.5D-02,  3.4D-01,  6.5D-02, r^2= 3.3D+00
+ Vector    6  Occ=2.000000D+00  E=-6.907785D-01
+              MO Center= -5.5D-01, -5.9D-02, -1.3D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.253535  10 C  px               12      0.191254   2 C  px        
-    28      0.185916   6 C  py               46      0.163525  10 C  px        
-    49     -0.158749  11 H  s         
+     6      0.502402   1 C  s                45     -0.416348  10 C  s         
+     1     -0.164428   1 C  s                 2      0.155480   1 C  s         
+    40      0.135907  10 C  s                41     -0.127774  10 C  s         
+    13     -0.100583   2 C  py               23      0.099866   5 H  s         
+    12     -0.098217   2 C  px               19      0.093036   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.444756D-01
-              MO Center=  6.5D-03,  1.1D-01,  8.7D-02, r^2= 3.5D+00
+ Vector    7  Occ=2.000000D+00  E=-6.787143D-01
+              MO Center=  4.9D-01, -1.3D-01,  1.3D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.214868   2 C  py               27      0.209645   6 C  px        
-    43     -0.202542  10 C  py                3     -0.174396   1 C  px        
-    21      0.152459   4 H  s                36      0.151549   8 H  s         
+    30      0.415113   6 C  s                45     -0.348525  10 C  s         
+     6     -0.223523   1 C  s                26      0.172443   6 C  s         
+    25     -0.163841   6 C  s                12      0.152945   2 C  px        
+    40      0.113527  10 C  s                41     -0.108667  10 C  s         
+    34      0.096796   7 H  s                13     -0.094138   2 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.358608D-01
-              MO Center=  8.1D-02, -5.4D-01, -6.4D-02, r^2= 2.9D+00
+ Vector    8  Occ=2.000000D+00  E=-5.190173D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.256129   6 C  pz                5      0.199276   1 C  pz        
-    33      0.182216   6 C  pz               38     -0.177497   9 H  s         
-    39     -0.159075   9 H  s         
+    15      0.468469   2 C  s                30     -0.281344   6 C  s         
+    45     -0.193442  10 C  s                 6     -0.186662   1 C  s         
+    27     -0.179068   6 C  px                3      0.144416   1 C  px        
+    43     -0.141594  10 C  py               11      0.138219   2 C  s         
+    10     -0.134443   2 C  s                34     -0.124725   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.876243D-01
-              MO Center= -4.7D-01, -8.0D-01, -1.2D-01, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.518307D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.5D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.306791   1 C  pz                9      0.245019   1 C  pz        
-    29     -0.217671   6 C  pz               19     -0.209741   3 H  s         
-    20     -0.196966   3 H  s                33     -0.174955   6 C  pz        
+    28      0.227824   6 C  py                3     -0.169755   1 C  px        
+    34     -0.158697   7 H  s                32      0.144873   6 C  py        
+    13      0.143620   2 C  py               12      0.136898   2 C  px        
+    36      0.133000   8 H  s                42      0.127691  10 C  px        
+    35     -0.126890   7 H  s                27      0.117313   6 C  px        
 
- Vector   13  Occ=2.000000D+00  E=-3.718078D-01
-              MO Center= -5.1D-01, -1.2D-02,  2.0D-01, r^2= 3.7D+00
+ Vector   10  Occ=2.000000D+00  E=-4.440223D-01
+              MO Center=  1.7D-01, -1.8D-01,  1.2D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.276821   1 C  py                8      0.218149   1 C  py        
-    42      0.202112  10 C  px               23     -0.171743   5 H  s         
-    21      0.170664   4 H  s                24     -0.168189   5 H  s         
-    22      0.157413   4 H  s                51      0.154891  12 H  s         
-    52      0.152406  12 H  s         
+    27      0.196715   6 C  px                4      0.194034   1 C  py        
+    42     -0.177569  10 C  px               12     -0.174787   2 C  px        
+    23     -0.153453   5 H  s                51     -0.147523  12 H  s         
+     8      0.138684   1 C  py               30      0.133013   6 C  s         
+    43     -0.132440  10 C  py               46     -0.130770  10 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.614651D-01
-              MO Center=  6.4D-01, -3.0D-01,  7.8D-02, r^2= 2.9D+00
+ Vector   11  Occ=2.000000D+00  E=-4.336216D-01
+              MO Center= -4.7D-01,  2.6D-01, -3.5D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.265447   6 C  py               13     -0.237287   2 C  py        
-    32      0.213631   6 C  py               43      0.208779  10 C  py        
-    36      0.184349   8 H  s                37      0.184447   8 H  s         
-    35     -0.158911   7 H  s                 3      0.150161   1 C  px        
-    34     -0.150493   7 H  s         
+    44      0.224373  10 C  pz                5      0.182094   1 C  pz        
+    48      0.163402  10 C  pz               38     -0.161559   9 H  s         
+    39     -0.145352   9 H  s                 4      0.136347   1 C  py        
+    43      0.134313  10 C  py                9      0.133188   1 C  pz        
+    49      0.129976  11 H  s                21      0.128147   4 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.302825D-01
-              MO Center=  4.3D-02,  2.2D-01,  4.8D-02, r^2= 3.1D+00
+ Vector   12  Occ=2.000000D+00  E=-3.863271D-01
+              MO Center= -8.0D-01,  7.3D-02, -3.6D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.291875   2 C  px                3     -0.224586   1 C  px        
-    27     -0.220088   6 C  px               16      0.205696   2 C  px        
-     7     -0.185041   1 C  px               31     -0.173473   6 C  px        
-    42     -0.169460  10 C  px               50      0.163648  11 H  s         
+     5      0.266240   1 C  pz                9      0.212864   1 C  pz        
+    44     -0.203950  10 C  pz               19     -0.185282   3 H  s         
+    20     -0.170362   3 H  s                48     -0.162628  10 C  pz        
+    38      0.158560   9 H  s                43     -0.152751  10 C  py        
+    21      0.151187   4 H  s                49     -0.142806  11 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.372484D-01
-              MO Center=  2.8D-02,  6.7D-01,  4.9D-02, r^2= 2.1D+00
+ Vector   13  Occ=2.000000D+00  E=-3.698554D-01
+              MO Center= -2.6D-01, -4.9D-01,  2.5D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.371669  10 C  pz               44      0.345348  10 C  pz        
-    18      0.318756   2 C  pz               14      0.307410   2 C  pz        
+     4      0.210176   1 C  py               23     -0.195521   5 H  s         
+    24     -0.183833   5 H  s                27     -0.180463   6 C  px        
+     8      0.169943   1 C  py               42      0.167121  10 C  px        
+     3     -0.151521   1 C  px                5     -0.145158   1 C  pz        
+    36     -0.140439   8 H  s                37     -0.137788   8 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.302967D-02
-              MO Center= -3.6D-02,  5.6D-01,  4.8D-02, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.623268D-01
+              MO Center=  1.9D-01,  4.5D-01, -2.1D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.618114   2 C  pz               48     -0.619461  10 C  pz        
-    20      0.405885   3 H  s                14      0.371535   2 C  pz        
-    39      0.353781   9 H  s                44     -0.326943  10 C  pz        
-     6     -0.160972   1 C  s         
+    42      0.257194  10 C  px               12     -0.231712   2 C  px        
+    46      0.214993  10 C  px                3      0.179204   1 C  px        
+    51      0.169260  12 H  s                27      0.167501   6 C  px        
+    52      0.165215  12 H  s                16     -0.144547   2 C  px        
+    50     -0.144146  11 H  s                 7      0.137697   1 C  px        
 
- Vector   18  Occ=0.000000D+00  E= 1.172390D-01
-              MO Center=  5.3D-02, -4.3D-01,  8.8D-03, r^2= 6.0D+00
+ Vector   15  Occ=2.000000D+00  E=-3.337929D-01
+              MO Center=  2.9D-01, -2.1D-01,  1.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.244320   1 C  s                30      1.181160   6 C  s         
-    24     -0.731691   5 H  s                35     -0.660962   7 H  s         
-    39     -0.636910   9 H  s                37     -0.620583   8 H  s         
-    22     -0.608122   4 H  s                45      0.590749  10 C  s         
-    20     -0.578512   3 H  s                52     -0.562121  12 H  s         
+    13      0.244375   2 C  py               43     -0.215988  10 C  py        
+     3     -0.184687   1 C  px               17      0.168599   2 C  py        
+    47     -0.166595  10 C  py               35      0.160409   7 H  s         
+     4     -0.159401   1 C  py               44      0.158013  10 C  pz        
+    28     -0.150748   6 C  py               34      0.145696   7 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.589135D-01
-              MO Center=  4.4D-01, -2.3D-01,  1.1D-01, r^2= 5.5D+00
+ Vector   16  Occ=2.000000D+00  E=-2.410594D-01
+              MO Center=  6.0D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.941639   8 H  s                35     -0.718378   7 H  s         
-    22      0.704731   4 H  s                32     -0.703761   6 C  py        
-     8     -0.690857   1 C  py               52      0.691631  12 H  s         
-    24     -0.649125   5 H  s                39     -0.575239   9 H  s         
-    45     -0.499800  10 C  s                31     -0.486952   6 C  px        
+    33      0.331200   6 C  pz               29      0.304925   6 C  pz        
+    18      0.278183   2 C  pz               14      0.268936   2 C  pz        
+    32      0.180883   6 C  py               28      0.169819   6 C  py        
+    13      0.144364   2 C  py               17      0.141979   2 C  py        
+    39      0.132039   9 H  s                20      0.128011   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.694188D-01
-              MO Center= -3.8D-01,  6.8D-01,  1.2D-01, r^2= 5.1D+00
+ Vector   17  Occ=0.000000D+00  E= 3.661154D-02
+              MO Center=  5.2D-01, -3.5D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.158493  11 H  s                46      0.787585  10 C  px        
-    22      0.738756   4 H  s                52     -0.710619  12 H  s         
-     7      0.669374   1 C  px               35      0.489542   7 H  s         
-    31      0.410476   6 C  px               24     -0.390628   5 H  s         
-    16      0.360503   2 C  px               37     -0.356894   8 H  s         
+    33     -0.554233   6 C  pz               18      0.528751   2 C  pz        
+    20      0.326422   3 H  s                14      0.324373   2 C  pz        
+    32     -0.312787   6 C  py               17      0.303854   2 C  py        
+    39      0.298068   9 H  s                29     -0.292591   6 C  pz        
+    22     -0.216121   4 H  s                50     -0.201990  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.792228D-01
-              MO Center= -1.3D-01,  5.2D-02, -2.3D-01, r^2= 5.7D+00
+ Vector   18  Occ=0.000000D+00  E= 1.189125D-01
+              MO Center= -2.2D-01,  5.2D-02, -1.3D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.044212  10 C  s                52     -0.870574  12 H  s         
-    20      0.806245   3 H  s                39      0.746847   9 H  s         
-    22      0.682314   4 H  s                 6     -0.658716   1 C  s         
-    33      0.620746   6 C  pz               35     -0.602346   7 H  s         
-     9      0.593329   1 C  pz               24     -0.529347   5 H  s         
+     6      1.250323   1 C  s                45      1.217010  10 C  s         
+    52     -0.667233  12 H  s                22     -0.663441   4 H  s         
+    24     -0.655123   5 H  s                30      0.645834   6 C  s         
+    50     -0.637584  11 H  s                20     -0.626555   3 H  s         
+    39     -0.628775   9 H  s                37     -0.543022   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.838151D-01
-              MO Center= -1.1D-01, -8.7D-01, -1.4D-01, r^2= 5.5D+00
+ Vector   19  Occ=0.000000D+00  E= 1.569755D-01
+              MO Center= -8.2D-02,  2.1D-01, -1.3D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.741242   1 C  s                30     -1.587012   6 C  s         
-    39      1.030241   9 H  s                24     -0.909872   5 H  s         
-    20     -0.771121   3 H  s                22     -0.665937   4 H  s         
-    37      0.665596   8 H  s                35      0.529440   7 H  s         
-    33      0.355522   6 C  pz               16      0.311355   2 C  px        
+    52      0.860264  12 H  s                46     -0.800614  10 C  px        
+    24      0.748864   5 H  s                50     -0.688446  11 H  s         
+    22     -0.651004   4 H  s                39     -0.639092   9 H  s         
+    37      0.570915   8 H  s                20     -0.516259   3 H  s         
+     8      0.485067   1 C  py                7     -0.436631   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.038311D-01
-              MO Center=  3.7D-02,  2.0D-01,  9.5D-02, r^2= 6.0D+00
+ Vector   20  Occ=0.000000D+00  E= 1.679419D-01
+              MO Center=  5.1D-01, -5.6D-01,  4.4D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.389491  10 C  s                50     -0.914451  11 H  s         
-    30     -0.880300   6 C  s                 9     -0.717853   1 C  pz        
-    52     -0.701723  12 H  s                37      0.696939   8 H  s         
-    20     -0.685650   3 H  s                35      0.680440   7 H  s         
-    33     -0.625121   6 C  pz               24      0.617584   5 H  s         
+    35      1.039324   7 H  s                37     -0.891534   8 H  s         
+    32      0.680360   6 C  py               24      0.671835   5 H  s         
+     8      0.585504   1 C  py                6      0.445564   1 C  s         
+    52     -0.442072  12 H  s                45     -0.431834  10 C  s         
+    22     -0.415489   4 H  s                50      0.408672  11 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.085082D-01
-              MO Center= -1.6D-01, -9.6D-01, -1.8D-01, r^2= 4.7D+00
+ Vector   21  Occ=0.000000D+00  E= 1.836432D-01
+              MO Center= -6.7D-01,  7.3D-02, -3.1D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.120147   3 H  s                 9      0.957007   1 C  pz        
-    39     -0.936861   9 H  s                35      0.904411   7 H  s         
-    33     -0.861115   6 C  pz               24     -0.679665   5 H  s         
-    22     -0.574012   4 H  s                30     -0.479742   6 C  s         
-    37      0.474351   8 H  s                15      0.341636   2 C  s         
+     6      1.749014   1 C  s                45     -1.568820  10 C  s         
+    20     -0.836805   3 H  s                24     -0.825175   5 H  s         
+    39      0.802525   9 H  s                22     -0.761660   4 H  s         
+    50      0.724230  11 H  s                52      0.705120  12 H  s         
+     7     -0.282783   1 C  px               47     -0.248583  10 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.333741D-01
-              MO Center=  1.7D-02,  6.6D-02,  2.5D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.900623D-01
+              MO Center=  2.9D-01, -1.7D-01, -1.3D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.950136   6 C  py               22      0.943737   4 H  s         
-    37     -0.927781   8 H  s                50     -0.853721  11 H  s         
-    24     -0.807509   5 H  s                35      0.794570   7 H  s         
-     8     -0.769253   1 C  py               46     -0.655357  10 C  px        
-    52      0.650770  12 H  s                15     -0.589462   2 C  s         
+    30      1.250422   6 C  s                39      0.845557   9 H  s         
+    37     -0.806669   8 H  s                35     -0.745682   7 H  s         
+    45     -0.720693  10 C  s                20      0.621074   3 H  s         
+    22     -0.593663   4 H  s                50     -0.554458  11 H  s         
+    52      0.532218  12 H  s                48      0.525950  10 C  pz        
 
- Vector   26  Occ=0.000000D+00  E= 2.579275D-01
-              MO Center= -1.2D-01, -3.3D-01,  1.8D-02, r^2= 3.7D+00
+ Vector   23  Occ=0.000000D+00  E= 2.001176D-01
+              MO Center= -6.7D-02, -2.5D-01,  2.2D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.834562   2 C  s                 6     -1.143294   1 C  s         
-    31      1.102243   6 C  px               30     -1.031519   6 C  s         
-     7     -0.942313   1 C  px               45     -0.744160  10 C  s         
-    17     -0.682289   2 C  py                8     -0.659025   1 C  py        
-    37     -0.446367   8 H  s                47      0.402428  10 C  py        
+    30      1.309433   6 C  s                22      0.812782   4 H  s         
+    35     -0.816251   7 H  s                20     -0.782729   3 H  s         
+     9     -0.778269   1 C  pz               37     -0.678249   8 H  s         
+    45     -0.662428  10 C  s                50      0.627947  11 H  s         
+    52      0.538387  12 H  s                48     -0.518470  10 C  pz        
 
- Vector   27  Occ=0.000000D+00  E= 3.443068D-01
-              MO Center=  1.4D-01,  2.4D-01,  1.4D-02, r^2= 4.8D+00
+ Vector   24  Occ=0.000000D+00  E= 2.065734D-01
+              MO Center= -7.6D-01,  4.1D-01, -5.6D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.287975   2 C  px               46     -1.454176  10 C  px        
-    30     -1.178175   6 C  s                52      1.180888  12 H  s         
-     6      1.043581   1 C  s                50     -1.042264  11 H  s         
-    31      0.998740   6 C  px                8      0.944652   1 C  py        
-    32     -0.942323   6 C  py                7      0.855269   1 C  px        
+    39     -1.052529   9 H  s                50      1.054683  11 H  s         
+    20      0.985203   3 H  s                22     -0.830377   4 H  s         
+    48     -0.825443  10 C  pz                9      0.767981   1 C  pz        
+    47     -0.563522  10 C  py                8      0.348825   1 C  py        
+    52      0.257174  12 H  s                45     -0.249932  10 C  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.180481D-01
-              MO Center=  4.1D-02,  1.2D+00,  3.3D-02, r^2= 3.3D+00
+ Vector   25  Occ=0.000000D+00  E= 2.353033D-01
+              MO Center=  2.3D-01, -1.3D-01,  1.9D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.079368   2 C  py               45     -2.947333  10 C  s         
-    47      2.765601  10 C  py               15      2.293678   2 C  s         
-     7      0.890229   1 C  px               31     -0.802528   6 C  px        
-    37      0.580111   8 H  s                 6      0.562280   1 C  s         
-    22      0.529508   4 H  s                32     -0.392559   6 C  py        
+    24      1.038984   5 H  s                52     -1.040693  12 H  s         
+    46      0.836302  10 C  px               35     -0.778674   7 H  s         
+    37      0.715211   8 H  s                 8      0.671258   1 C  py        
+    22     -0.611081   4 H  s                50      0.558849  11 H  s         
+    45      0.518921  10 C  s                32     -0.476192   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.527023D-01
-              MO Center= -1.1D-01, -4.6D-01,  6.5D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.531866D-01
+              MO Center= -2.5D-01, -2.8D-02, -9.7D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.602914   6 C  px                8      0.584521   1 C  py        
-    27     -0.453647   6 C  px               43      0.383985  10 C  py        
-     7     -0.369879   1 C  px               21     -0.370188   4 H  s         
-     3      0.360207   1 C  px                4     -0.351654   1 C  py        
-    36     -0.335362   8 H  s                23      0.292310   5 H  s         
+    15      2.860709   2 C  s                 6     -1.119919   1 C  s         
+    45     -1.065079  10 C  s                 7     -0.989764   1 C  px        
+    47      0.950558  10 C  py               30     -0.728165   6 C  s         
+    16     -0.604256   2 C  px                8     -0.532361   1 C  py        
+    48     -0.413723  10 C  pz               18     -0.361376   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.454444D-01
+              MO Center=  2.9D-01, -1.5D-01,  1.1D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.791644   2 C  py               16      1.320947   2 C  px        
+     7      1.282338   1 C  px               32     -1.192401   6 C  py        
+    45     -1.174285  10 C  s                37      1.143002   8 H  s         
+    47      1.131139  10 C  py                6      1.115378   1 C  s         
+    35     -1.090943   7 H  s                18     -0.783051   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.331601D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.904967   6 C  s                16     -2.593263   2 C  px        
+    31     -2.419880   6 C  px               15     -2.322153   2 C  s         
+    17      1.244410   2 C  py               32      1.177669   6 C  py        
+    18     -1.165777   2 C  pz               33     -1.006484   6 C  pz        
+     8     -0.852915   1 C  py               46      0.815251  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.501928D-01
+              MO Center= -3.9D-01,  8.2D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.590371  10 C  px                8      0.564034   1 C  py        
+    42      0.457495  10 C  px                4     -0.446930   1 C  py        
+     9     -0.374569   1 C  pz               23      0.368476   5 H  s         
+    51      0.353940  12 H  s                47     -0.324732  10 C  py        
+    27     -0.310407   6 C  px               15     -0.287918   2 C  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.904651D-01
+              MO Center= -3.4D-01, -5.3D-01,  1.6D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.068023   1 C  px                3     -0.697046   1 C  px        
+    16      0.601537   2 C  px               32     -0.584098   6 C  py        
+    46     -0.454078  10 C  px               31     -0.409674   6 C  px        
+    48     -0.361306  10 C  pz                6      0.344271   1 C  s         
+    27      0.307065   6 C  px               34     -0.290170   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.027060D-01
+              MO Center=  3.9D-01, -4.5D-02,  3.1D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.804421  10 C  py               29     -0.595800   6 C  pz        
+     9      0.565756   1 C  pz               33      0.533938   6 C  pz        
+    43     -0.447657  10 C  py               14     -0.390182   2 C  pz        
+    17      0.366078   2 C  py               16     -0.347637   2 C  px        
+    49     -0.284514  11 H  s                 5     -0.266410   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.156951D-01
+              MO Center=  1.7D-01,  2.1D-01, -3.9D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.709538  10 C  py               16      0.703138   2 C  px        
+    48      0.670003  10 C  pz                8      0.606518   1 C  py        
+    15     -0.607643   2 C  s                43      0.502109  10 C  py        
+     7      0.496249   1 C  px               44     -0.476947  10 C  pz        
+    30     -0.431349   6 C  s                18      0.424189   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.677130D-01
+              MO Center= -3.4D-01,  1.3D-01, -8.8D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.912511  10 C  pz                9     -0.791126   1 C  pz        
+     8     -0.575642   1 C  py               44     -0.567301  10 C  pz        
+    47      0.559873  10 C  py                5      0.477730   1 C  pz        
+    19     -0.346098   3 H  s                38      0.341309   9 H  s         
+     4      0.330855   1 C  py               21      0.308204   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.138361D-01
+              MO Center=  6.4D-01, -2.9D-01,  3.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.749253   6 C  pz               29     -0.660655   6 C  pz        
+    32      0.517327   6 C  py               17     -0.495439   2 C  py        
+    28     -0.459064   6 C  py               16      0.429911   2 C  px        
+    48     -0.403365  10 C  pz               30     -0.382455   6 C  s         
+    14      0.336358   2 C  pz                9     -0.286007   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.424668D-01
+              MO Center=  3.1D-01, -1.4D-01,  1.5D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.862367   2 C  py               16      0.726394   2 C  px        
+    47      0.687454  10 C  py               13     -0.643908   2 C  py        
+     8      0.509679   1 C  py               48     -0.503839  10 C  pz        
+    34      0.481059   7 H  s                 7      0.453414   1 C  px        
+    30     -0.405326   6 C  s                51     -0.362756  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.510550D-01
+              MO Center=  9.5D-01, -5.2D-01,  4.9D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.650215   8 H  s                 7      0.643795   1 C  px        
+    12     -0.561873   2 C  px               31      0.528262   6 C  px        
+    30      0.503846   6 C  s                34     -0.460832   7 H  s         
+    17      0.438777   2 C  py               27     -0.433355   6 C  px        
+    16      0.389729   2 C  px               46      0.369155  10 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.867342D-01
+              MO Center= -7.9D-02, -1.9D-01,  1.4D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.527558   2 C  pz               16      1.186694   2 C  px        
+    30     -1.063607   6 C  s                 9     -1.048899   1 C  pz        
+    46     -0.759997  10 C  px               45      0.743262  10 C  s         
+     6      0.635663   1 C  s                14     -0.594998   2 C  pz        
+    20     -0.475326   3 H  s                48     -0.470060  10 C  pz        
+
+ Vector   38  Occ=0.000000D+00  E= 9.339463D-01
+              MO Center= -1.7D-01, -2.1D-02, -8.5D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.187895   2 C  px                8      1.181036   1 C  py        
+    17     -1.066254   2 C  py               48      0.970610  10 C  pz        
+    30     -0.873606   6 C  s                46     -0.855852  10 C  px        
+     9      0.738346   1 C  pz               22     -0.711586   4 H  s         
+    47      0.703803  10 C  py               50     -0.704490  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.746030D-01
+              MO Center= -6.1D-01,  7.6D-02, -3.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.947601   2 C  px               30     -0.804588   6 C  s         
+    18      0.639341   2 C  pz               19      0.521225   3 H  s         
+     8      0.495366   1 C  py               20     -0.490758   3 H  s         
+    38      0.492336   9 H  s                17     -0.480912   2 C  py        
+    21      0.479379   4 H  s                49      0.460416  11 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.940550D-01
+              MO Center=  1.7D-01,  7.7D-03, -4.4D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.387582  10 C  px               17     -1.032377   2 C  py        
+    16     -0.878711   2 C  px               52     -0.860868  12 H  s         
+     8      0.808543   1 C  py                9     -0.775408   1 C  pz        
+     6     -0.760157   1 C  s                24      0.733276   5 H  s         
+    37     -0.700472   8 H  s                35      0.677217   7 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042211D+00
+              MO Center= -6.0D-01,  1.8D-02, -3.1D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.803857   3 H  s                18      0.696467   2 C  pz        
+    19     -0.623225   3 H  s                39      0.561899   9 H  s         
+    50     -0.559866  11 H  s                21      0.509430   4 H  s         
+    38     -0.500335   9 H  s                49      0.496528  11 H  s         
+    37     -0.486607   8 H  s                22     -0.481870   4 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.054862D+00
+              MO Center=  6.9D-01, -4.7D-01,  4.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.400554   6 C  py               35      1.247027   7 H  s         
+    37     -1.223471   8 H  s                31      0.870797   6 C  px        
+    46     -0.785732  10 C  px               22      0.736037   4 H  s         
+    28     -0.694013   6 C  py                8     -0.588057   1 C  py        
+    33     -0.549263   6 C  pz               52      0.549014  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.081593D+00
+              MO Center= -6.6D-01,  3.5D-01, -7.5D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.111183   9 H  s                20     -0.955792   3 H  s         
+    50     -0.823479  11 H  s                22      0.756173   4 H  s         
+    38     -0.718982   9 H  s                19      0.567206   3 H  s         
+     9     -0.519533   1 C  pz               48      0.515576  10 C  pz        
+    49      0.490065  11 H  s                44     -0.435390  10 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.088868D+00
+              MO Center= -3.4D-01, -2.8D-01,  2.0D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.845314   5 H  s                24     -0.651568   5 H  s         
+    51     -0.621352  12 H  s                32     -0.598301   6 C  py        
+    46      0.497575  10 C  px               31     -0.492448   6 C  px        
+    17     -0.463839   2 C  py               49      0.422210  11 H  s         
+    16     -0.416668   2 C  px               21     -0.402390   4 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.114398D+00
+              MO Center=  3.0D-01, -8.9D-02,  9.7D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.956039   5 H  s                52      0.852308  12 H  s         
+    51     -0.797746  12 H  s                23     -0.683890   5 H  s         
+    35     -0.626295   7 H  s                37     -0.591601   8 H  s         
+    31      0.573207   6 C  px               30      0.486298   6 C  s         
+     6     -0.456925   1 C  s                27     -0.384072   6 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.148046D+00
+              MO Center= -4.2D-01,  4.5D-01, -4.1D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.937966  10 C  py               52     -0.918190  12 H  s         
+    24      0.689308   5 H  s                 8      0.664518   1 C  py        
+    46      0.607317  10 C  px                6     -0.587251   1 C  s         
+    50     -0.579698  11 H  s                38      0.518382   9 H  s         
+    49      0.520467  11 H  s                39     -0.476993   9 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.164628D+00
+              MO Center=  1.2D-01, -2.6D-01,  2.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.695154   2 C  px               30     -1.634077   6 C  s         
+    31      1.417136   6 C  px               17     -1.359696   2 C  py        
+    18      1.225658   2 C  pz               45      0.786631  10 C  s         
+    35     -0.741263   7 H  s                 8      0.691694   1 C  py        
+    37     -0.678048   8 H  s                15      0.674096   2 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.427240D+00
+              MO Center=  4.9D-01, -3.3D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.315702   6 C  s                26     -1.257345   6 C  s         
+    11     -0.927262   2 C  s                15      0.887088   2 C  s         
+    16     -0.831569   2 C  px               37     -0.623897   8 H  s         
+    35     -0.596945   7 H  s                45      0.548385  10 C  s         
+     2     -0.544581   1 C  s                41     -0.537205  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.515484D+00
+              MO Center=  6.5D-01, -4.4D-01,  3.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.082714   2 C  py               32     -2.257379   6 C  py        
+    16      2.229160   2 C  px               45     -1.555831  10 C  s         
+    31     -1.422555   6 C  px               18     -1.340047   2 C  pz        
+     6      1.302123   1 C  s                33      1.026186   6 C  pz        
+     7      0.830151   1 C  px               35     -0.811666   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.749579D+00
+              MO Center=  4.4D-01, -2.5D-01,  1.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.669780   6 C  s                 6     -2.123551   1 C  s         
+    16     -1.823633   2 C  px               45     -1.780358  10 C  s         
+    15     -1.706593   2 C  s                26     -1.293943   6 C  s         
+    41      0.968884  10 C  s                 2      0.960667   1 C  s         
+    31     -0.850289   6 C  px               32      0.701940   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.907326D+00
+              MO Center=  1.0D-01, -3.2D-02,  3.5D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.040598   2 C  s                45     -2.872320  10 C  s         
+     6     -2.400701   1 C  s                30     -2.296224   6 C  s         
+    11     -1.643438   2 C  s                41      1.016669  10 C  s         
+     2      0.840891   1 C  s                31      0.615270   6 C  px        
+     7     -0.570994   1 C  px               47      0.524027  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.040367D+00
+              MO Center= -5.7D-01,  1.0D-01, -2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.196705   1 C  s                45     -3.894543  10 C  s         
+    17      2.178381   2 C  py               16      1.629854   2 C  px        
+     2     -1.542239   1 C  s                41      1.451294  10 C  s         
+    18     -0.905399   2 C  pz               32     -0.822694   6 C  py        
+     7      0.777872   1 C  px               47      0.741850  10 C  py        
 
 
  center of mass
  --------------
- x =  -0.02543756 y =   0.07018416 z =   0.10918402
+ x =   0.16370023 y =  -0.23668397 z =   0.10890621
 
  moments of inertia (a.u.)
  ------------------
-         198.728772295809          -8.509257704110          17.112985465184
-          -8.509257704110         211.571041874578           3.414273208505
-          17.112985465184           3.414273208505         383.285360547148
+         210.972538656743         -22.844623459152         -22.400056568532
+         -22.844623459152         249.770517895357          76.071503384420
+         -22.400056568532          76.071503384420         340.806886525336
 
      Multipole analysis of the density
      ---------------------------------
@@ -127159,19 +217830,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.037075      0.427767      0.427767     -0.892610
-     1   0 1 0     -0.204162     -0.528932     -0.528932      0.853702
-     1   0 0 1     -0.133357     -1.487723     -1.487723      2.842089
+     1   1 0 0     -0.158143     -2.135256     -2.135256      4.112369
+     1   0 1 0      0.046173      3.585341      3.585341     -7.124509
+     1   0 0 1     -0.121111     -1.403440     -1.403440      2.685768
 
-     2   2 0 0    -18.874860    -74.325766    -74.325766    129.776672
-     2   1 1 0      0.154661     -2.684749     -2.684749      5.524159
-     2   1 0 1     -0.073421      5.414459      5.414459    -10.902340
-     2   0 2 0    -19.406674    -69.265775    -69.265775    119.124876
-     2   0 1 1     -0.395858      1.062532      1.062532     -2.520921
-     2   0 0 2    -20.851443    -16.809338    -16.809338     12.767233
+     2   2 0 0    -19.100977    -71.394684    -71.394684    123.688391
+     2   1 1 0      0.323193     -7.034436     -7.034436     14.392066
+     2   1 0 1      0.083328     -6.809472     -6.809472     13.702272
+     2   0 2 0    -19.413233    -60.302475    -60.302475    101.191716
+     2   0 1 1     -0.652201     23.912035     23.912035    -48.476271
+     2   0 0 2    -20.484601    -31.186519    -31.186519     41.888437
 
 
- Parallel integral file used      21 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -127192,28 +217924,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.449688  -1.273539   0.313072    0.001240  -0.002558  -0.002257
-   2 C      -0.039527   0.280161   0.326083    0.001265  -0.001443   0.001189
-   3 H      -2.796747  -2.063628  -1.588172   -0.002324  -0.002916  -0.002119
-   4 H      -4.061656  -0.099249   0.823597    0.004319   0.000558  -0.001381
-   5 H      -2.316580  -2.897934   1.596133    0.000686  -0.002835  -0.002117
-   6 C       2.300857  -1.264088  -0.120893    0.000731  -0.000179   0.003994
-   7 H       2.368970  -3.013369   0.989988    0.001397   0.000118   0.006202
-   8 H       4.058558  -0.210602   0.154517    0.001789  -0.001079   0.000075
-   9 H       1.994672  -1.560340  -2.144252   -0.017241   0.019784   0.004510
-  10 C       0.099915   2.773894   0.028821    0.002351  -0.002031  -0.004795
-  11 H      -1.552947   3.973830   0.039148    0.001436  -0.003284   0.000505
-  12 H       1.943774   3.626422  -0.311369    0.004352  -0.004134  -0.003806
+   1 C      -2.258595  -1.552146   0.369094   -0.000184   0.000678  -0.001172
+   2 C       0.307800  -0.287198   0.268314   -0.000644   0.001078   0.000428
+   3 H      -2.878399  -2.075021  -1.546441   -0.001011  -0.000428  -0.000726
+   4 H      -3.692563  -0.264537   1.134875   -0.000379   0.000118  -0.001138
+   5 H      -2.199678  -3.262438   1.522090    0.000930   0.001146  -0.000981
+   6 C       2.420429  -1.314689   1.167437   -0.000150   0.000345  -0.002911
+   7 H       2.418801  -3.103310   2.159329   -0.001031   0.002139  -0.000846
+   8 H       4.222760  -0.366971   0.913637   -0.000777   0.001314  -0.002303
+   9 H       0.003362   1.553264  -3.188346    0.003102  -0.009404   0.004419
+  10 C       0.375800   2.131220  -1.233914   -0.000286   0.000613   0.001841
+  11 H      -1.059506   3.480532  -0.582726    0.000903   0.001497   0.003354
+  12 H       2.224987   3.050854  -1.152237   -0.000472   0.000903   0.000035
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.15   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     3
- neb: final energy  -156.36117771831260     
+ neb: final energy  -156.37122789729221     
  neb: running bead                     4
 
                                  NWChem DFT Module
@@ -127223,6 +217955,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -127239,9 +217981,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -127270,7 +218012,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -127282,317 +218024,569 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    901.0
-   Time prior to 1st pass:    901.0
+   Time after variat. SCF:    142.6
+   Time prior to 1st pass:    142.6
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214346
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.941D+05 #integrals = 8.816D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1143069
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3232280142 -2.77D+02  1.28D-04  2.86D-05   902.0
- d= 0,ls=0.0,diis     2   -156.3232337490 -5.73D-06  4.80D-05  2.11D-06   902.4
- d= 0,ls=0.0,diis     3   -156.3232336812  6.79D-08  2.56D-05  2.86D-06   903.1
- d= 0,ls=0.0,diis     4   -156.3232340465 -3.65D-07  5.03D-06  1.08D-07   903.8
- d= 0,ls=0.0,diis     5   -156.3232340597 -1.32D-08  1.37D-06  4.40D-09   904.3
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3232340604 -6.50D-10  2.74D-07  1.32D-10   904.8
- d= 0,ls=0.0,diis     7   -156.3232340604 -1.89D-11  1.29D-07  1.32D-11   905.4
+ d= 0,ls=0.0,diis     1   -156.3722688565 -2.76D+02  4.67D-05  4.68D-06   142.6
+ d= 0,ls=0.0,diis     2   -156.3722696051 -7.49D-07  1.03D-05  1.12D-07   142.7
+ d= 0,ls=0.0,diis     3   -156.3722696014  3.73D-09  6.09D-06  1.59D-07   142.7
 
 
-         Total DFT energy =     -156.323234060369
-      One electron energy =     -446.992696182475
-           Coulomb energy =      194.746852764454
-    Exchange-Corr. energy =      -24.588700616793
- Nuclear repulsion energy =      120.511309974444
+         Total DFT energy =     -156.372269601381
+      One electron energy =     -444.948669763042
+           Coulomb energy =      193.743580838012
+    Exchange-Corr. energy =      -24.594032665559
+ Nuclear repulsion energy =      119.426851989209
 
- Numeric. integr. density =       32.000020929746
+ Numeric. integr. density =       31.999998847269
 
-     Total iterative time =      4.4s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009349D+01
-              MO Center=  4.6D-02,  1.5D+00, -2.4D-02, r^2= 2.9D-02
+ Vector    1  Occ=2.000000D+00  E=-1.012920D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.4D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985404  10 C  s         
+    10      0.985498   2 C  s                11      0.110035   2 C  s         
+    15     -0.095203   2 C  s                30      0.033071   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.213096D-01
-              MO Center=  1.1D-01,  5.0D-02,  2.1D-02, r^2= 1.6D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011331D+01
+              MO Center= -1.2D+00, -7.6D-01,  1.7D-01, r^2= 2.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.369814   2 C  s                30      0.255022   6 C  s         
-     6      0.193146   1 C  s                10     -0.163762   2 C  s         
-    11      0.162883   2 C  s                45      0.161211  10 C  s         
+     1      0.971743   1 C  s                40     -0.168443  10 C  s         
+     2      0.111306   1 C  s                 6     -0.094691   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.957837D-01
-              MO Center= -6.5D-01, -5.0D-01,  1.0D-01, r^2= 2.4D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011176D+01
+              MO Center=  1.6D-01,  1.1D+00, -6.4D-01, r^2= 2.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.558612   1 C  s                30     -0.302273   6 C  s         
-     1     -0.182655   1 C  s                 2      0.172660   1 C  s         
+    40      0.971529  10 C  s                 1      0.167245   1 C  s         
+    41      0.110495  10 C  s                45     -0.091440  10 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.734132D-01
-              MO Center=  3.6D-01,  4.7D-01,  1.8D-02, r^2= 2.5D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010089D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.2D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.423088  10 C  s                30      0.400689   6 C  s         
-    13     -0.197309   2 C  py               41     -0.170549  10 C  s         
-    40      0.164002  10 C  s         
+    25      0.985111   6 C  s                26      0.106472   6 C  s         
+    30     -0.081046   6 C  s                15      0.025261   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.180264D-01
-              MO Center=  2.1D-01,  2.8D-01,  6.8D-02, r^2= 3.7D+00
+ Vector    5  Occ=2.000000D+00  E=-8.039558D-01
+              MO Center=  1.2D-01, -1.2D-01,  6.0D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.477761   2 C  s                45     -0.284849  10 C  s         
-    30     -0.245974   6 C  s                43     -0.185541  10 C  py        
-     6     -0.182263   1 C  s                27     -0.165145   6 C  px        
+    15      0.333289   2 C  s                45      0.241410  10 C  s         
+     6      0.237490   1 C  s                30      0.197241   6 C  s         
+    11      0.171438   2 C  s                10     -0.162104   2 C  s         
+    26      0.112922   6 C  s                25     -0.102248   6 C  s         
+    40     -0.101191  10 C  s                41      0.100573  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.651259D-01
-              MO Center=  2.2D-01, -1.9D-01,  8.7D-03, r^2= 3.2D+00
+ Vector    6  Occ=2.000000D+00  E=-6.903566D-01
+              MO Center= -5.3D-01, -1.5D-02, -1.5D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.178586  10 C  px               29     -0.168431   6 C  pz        
-    28      0.163556   6 C  py               12      0.155016   2 C  px        
-    34     -0.155338   7 H  s         
+     6      0.494267   1 C  s                45     -0.425505  10 C  s         
+     1     -0.161952   1 C  s                 2      0.153188   1 C  s         
+    40      0.139104  10 C  s                41     -0.130995  10 C  s         
+    13     -0.100973   2 C  py               23      0.098282   5 H  s         
+    12     -0.095265   2 C  px               19      0.091862   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.457420D-01
-              MO Center= -1.5D-02,  2.1D-01,  1.2D-01, r^2= 3.5D+00
+ Vector    7  Occ=2.000000D+00  E=-6.786975D-01
+              MO Center=  4.7D-01, -1.4D-01,  1.4D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.220798  10 C  py               13      0.219580   2 C  py        
-    27      0.189987   6 C  px                3     -0.184569   1 C  px        
-    45     -0.158023  10 C  s                17      0.156802   2 C  py        
+    30      0.415507   6 C  s                45     -0.341351  10 C  s         
+     6     -0.235504   1 C  s                26      0.172367   6 C  s         
+    25     -0.163615   6 C  s                12      0.153962   2 C  px        
+    40      0.111269  10 C  s                41     -0.106592  10 C  s         
+    34      0.095961   7 H  s                36      0.093208   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.325222D-01
-              MO Center= -2.4D-01,  2.4D-02,  2.0D-02, r^2= 3.2D+00
+ Vector    8  Occ=2.000000D+00  E=-5.200641D-01
+              MO Center=  4.6D-01, -3.0D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.205506  10 C  px                5      0.182949   1 C  pz        
-    29      0.166449   6 C  pz               23      0.152732   5 H  s         
+    15      0.465887   2 C  s                30     -0.282621   6 C  s         
+     6     -0.187503   1 C  s                45     -0.188035  10 C  s         
+    27     -0.179096   6 C  px                3      0.142217   1 C  px        
+    43     -0.140151  10 C  py               11      0.138528   2 C  s         
+    10     -0.134491   2 C  s                34     -0.126879   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.927999D-01
-              MO Center= -6.9D-01, -5.2D-01, -9.1D-02, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.514988D-01
+              MO Center=  4.6D-01, -2.9D-01,  2.4D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.290945   1 C  pz                9      0.232375   1 C  pz        
-    19     -0.208181   3 H  s                20     -0.196393   3 H  s         
-    29     -0.159567   6 C  pz        
+    28      0.226007   6 C  py                3     -0.172960   1 C  px        
+    34     -0.155373   7 H  s                13      0.149319   2 C  py        
+    32      0.144895   6 C  py               12      0.134956   2 C  px        
+    36      0.133578   8 H  s                42      0.130222  10 C  px        
+    35     -0.124444   7 H  s                27      0.120685   6 C  px        
 
- Vector   13  Occ=2.000000D+00  E=-3.734866D-01
-              MO Center= -3.5D-01,  6.4D-02,  1.9D-01, r^2= 3.9D+00
+ Vector   10  Occ=2.000000D+00  E=-4.439193D-01
+              MO Center=  1.5D-01, -1.9D-01,  1.3D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.260729   1 C  py               42      0.224495  10 C  px        
-     8      0.205057   1 C  py               23     -0.183113   5 H  s         
-    24     -0.178661   5 H  s                51      0.167025  12 H  s         
-    46      0.162710  10 C  px               52      0.161790  12 H  s         
+     4      0.197356   1 C  py               27      0.196887   6 C  px        
+    12     -0.176490   2 C  px               42     -0.177004  10 C  px        
+    23     -0.155265   5 H  s                51     -0.145179  12 H  s         
+     8      0.141438   1 C  py               46     -0.130295  10 C  px        
+    43     -0.127737  10 C  py               30      0.126853   6 C  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.563483D-01
-              MO Center=  4.5D-01, -3.5D-01,  1.2D-01, r^2= 3.1D+00
+ Vector   11  Occ=2.000000D+00  E=-4.313669D-01
+              MO Center= -5.2D-01,  2.1D-01, -3.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.211913   1 C  px               28      0.211315   6 C  py        
-    13     -0.201496   2 C  py               37      0.198639   8 H  s         
-    36      0.186870   8 H  s                32      0.169044   6 C  py        
-    43      0.163015  10 C  py                7      0.160914   1 C  px        
-    27      0.158742   6 C  px               35     -0.150592   7 H  s         
+    44      0.214888  10 C  pz                5      0.198691   1 C  pz        
+    48      0.158041  10 C  pz               38     -0.152380   9 H  s         
+     9      0.145575   1 C  pz               39     -0.138871   9 H  s         
+    19     -0.135750   3 H  s                43      0.133808  10 C  py        
+     4      0.132597   1 C  py               14      0.131426   2 C  pz        
 
- Vector   15  Occ=2.000000D+00  E=-3.240398D-01
-              MO Center=  1.9D-01,  6.3D-02,  2.8D-02, r^2= 2.9D+00
+ Vector   12  Occ=2.000000D+00  E=-3.850034D-01
+              MO Center= -7.5D-01,  1.6D-01, -4.0D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.270106   2 C  px               16      0.204053   2 C  px        
-    27     -0.187875   6 C  px               28      0.176919   6 C  py        
-     3     -0.173909   1 C  px               29      0.163187   6 C  pz        
-    50      0.152811  11 H  s         
+     5      0.253861   1 C  pz               44     -0.218577  10 C  pz        
+     9      0.203066   1 C  pz               19     -0.176995   3 H  s         
+    48     -0.173929  10 C  pz               38      0.168306   9 H  s         
+    20     -0.161622   3 H  s                43     -0.155472  10 C  py        
+    21      0.150952   4 H  s                39      0.150675   9 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.239908D-01
-              MO Center=  1.2D-01,  6.6D-01, -8.6D-03, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.693590D-01
+              MO Center= -1.4D-01, -3.1D-01,  1.7D-01, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.376873  10 C  pz               44      0.343575  10 C  pz        
-    18      0.315083   2 C  pz               14      0.281999   2 C  pz        
-    33     -0.177827   6 C  pz               29     -0.172599   6 C  pz        
-    39      0.151921   9 H  s         
+     4      0.208765   1 C  py               42      0.206709  10 C  px        
+    23     -0.188426   5 H  s                24     -0.178079   5 H  s         
+     8      0.166813   1 C  py               46      0.160262  10 C  px        
+    27     -0.151329   6 C  px               51      0.147683  12 H  s         
+     5     -0.138918   1 C  pz               52      0.139169  12 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 2.988653D-02
-              MO Center= -7.9D-02,  5.4D-01,  1.5D-02, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.643531D-01
+              MO Center=  8.9D-02,  2.6D-01, -1.2D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.658231   2 C  pz               48     -0.593043  10 C  pz        
-    20      0.449220   3 H  s                39      0.388751   9 H  s         
-    14      0.375427   2 C  pz               44     -0.306914  10 C  pz        
-     6     -0.211702   1 C  s                 9      0.161343   1 C  pz        
-    37     -0.159076   8 H  s         
+    12      0.233444   2 C  px               42     -0.226210  10 C  px        
+     3     -0.190440   1 C  px               46     -0.190567  10 C  px        
+    27     -0.187404   6 C  px                7     -0.146391   1 C  px        
+    16      0.146073   2 C  px               51     -0.143036  12 H  s         
+    50      0.138838  11 H  s                52     -0.137412  12 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.069793D-01
-              MO Center=  3.4D-01, -6.0D-01, -1.4D-01, r^2= 4.9D+00
+ Vector   15  Occ=2.000000D+00  E=-3.338867D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.188012   6 C  s                 6      0.988292   1 C  s         
-    39     -0.883879   9 H  s                35     -0.704953   7 H  s         
-    24     -0.687996   5 H  s                20     -0.473727   3 H  s         
-    45      0.449321  10 C  s                52     -0.441968  12 H  s         
-    15      0.425506   2 C  s                37     -0.420469   8 H  s         
+    13      0.234734   2 C  py               43     -0.214492  10 C  py        
+     3     -0.194358   1 C  px               47     -0.166486  10 C  py        
+    17      0.161687   2 C  py                4     -0.157826   1 C  py        
+    35      0.156200   7 H  s                37     -0.151005   8 H  s         
+     7     -0.149080   1 C  px               12      0.147804   2 C  px        
 
- Vector   19  Occ=0.000000D+00  E= 1.494409D-01
-              MO Center=  2.6D-01,  1.5D-01,  8.6D-03, r^2= 5.5D+00
+ Vector   16  Occ=2.000000D+00  E=-2.412416D-01
+              MO Center=  6.0D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.951860   4 H  s                37      0.870494   8 H  s         
-     6     -0.835177   1 C  s                39     -0.756496   9 H  s         
-    52      0.664533  12 H  s                45     -0.590840  10 C  s         
-    33     -0.491166   6 C  pz               31     -0.480089   6 C  px        
-    32     -0.465603   6 C  py               47     -0.448804  10 C  py        
+    33      0.332461   6 C  pz               29      0.306017   6 C  pz        
+    18      0.274513   2 C  pz               14      0.265547   2 C  pz        
+    32      0.178005   6 C  py               28      0.166515   6 C  py        
+    13      0.150914   2 C  py               17      0.147308   2 C  py        
+    39      0.130794   9 H  s                20      0.128437   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.656409D-01
-              MO Center=  3.1D-01,  8.4D-02,  3.7D-02, r^2= 5.4D+00
+ Vector   17  Occ=0.000000D+00  E= 3.574261D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.970241  11 H  s                35      0.924794   7 H  s         
-    39     -0.684452   9 H  s                33     -0.655839   6 C  pz        
-    37     -0.650947   8 H  s                46      0.606418  10 C  px        
-    32      0.571909   6 C  py               52     -0.480829  12 H  s         
-     7      0.410089   1 C  px               24      0.350930   5 H  s         
+    33     -0.556019   6 C  pz               18      0.522671   2 C  pz        
+    14      0.322224   2 C  pz               17      0.308850   2 C  py        
+    20      0.309541   3 H  s                32     -0.305934   6 C  py        
+    39      0.301986   9 H  s                29     -0.294747   6 C  pz        
+    22     -0.221644   4 H  s                50     -0.206083  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.711913D-01
-              MO Center= -4.0D-01, -9.0D-02,  9.0D-02, r^2= 5.4D+00
+ Vector   18  Occ=0.000000D+00  E= 1.196182D-01
+              MO Center= -2.1D-01,  5.1D-02, -1.2D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.995668   5 H  s                52      0.910125  12 H  s         
-    22     -0.851462   4 H  s                30      0.675571   6 C  s         
-    39     -0.655463   9 H  s                 7     -0.648362   1 C  px        
-    46     -0.538302  10 C  px                8      0.532955   1 C  py        
-    45     -0.503071  10 C  s                 9     -0.419964   1 C  pz        
+     6      1.254547   1 C  s                45      1.222536  10 C  s         
+    52     -0.682658  12 H  s                24     -0.663745   5 H  s         
+    22     -0.659029   4 H  s                30      0.648321   6 C  s         
+    50     -0.639702  11 H  s                20     -0.627203   3 H  s         
+    39     -0.615962   9 H  s                37     -0.544981   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.792163D-01
-              MO Center= -5.8D-01, -5.8D-01, -7.4D-02, r^2= 5.8D+00
+ Vector   19  Occ=0.000000D+00  E= 1.580844D-01
+              MO Center= -1.1D-01,  2.3D-01, -1.3D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.845921   1 C  s                20     -1.108738   3 H  s         
-    24     -0.951968   5 H  s                30     -0.942354   6 C  s         
-    45     -0.653071  10 C  s                37      0.534341   8 H  s         
-    52      0.514024  12 H  s                35      0.507892   7 H  s         
-    22     -0.468009   4 H  s                50      0.462811  11 H  s         
+    52     -0.861886  12 H  s                46      0.806182  10 C  px        
+    24     -0.733245   5 H  s                50      0.703713  11 H  s         
+    22      0.675785   4 H  s                39      0.629060   9 H  s         
+    37     -0.578456   8 H  s                20      0.529870   3 H  s         
+     8     -0.489200   1 C  py                7      0.447622   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.003446D-01
-              MO Center=  9.1D-01,  2.6D-01,  1.7D-01, r^2= 5.5D+00
+ Vector   20  Occ=0.000000D+00  E= 1.672502D-01
+              MO Center=  4.8D-01, -5.7D-01,  4.2D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.452591   6 C  s                45     -1.263251  10 C  s         
-    37     -1.083611   8 H  s                35     -0.909663   7 H  s         
-    50      0.908810  11 H  s                52      0.723323  12 H  s         
-    33      0.664882   6 C  pz               15     -0.452174   2 C  s         
-    17      0.399158   2 C  py               39      0.390586   9 H  s         
+    35      1.048869   7 H  s                37     -0.864206   8 H  s         
+    32      0.677039   6 C  py               24      0.629907   5 H  s         
+     8      0.559616   1 C  py                6      0.517168   1 C  s         
+    45     -0.510039  10 C  s                22     -0.437264   4 H  s         
+    50      0.414757  11 H  s                52     -0.399513  12 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.092813D-01
-              MO Center= -1.1D+00, -4.6D-01, -1.8D-01, r^2= 4.3D+00
+ Vector   21  Occ=0.000000D+00  E= 1.836223D-01
+              MO Center= -6.3D-01,  4.6D-02, -3.1D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.322025   3 H  s                 9      1.177456   1 C  pz        
-    22     -0.929782   4 H  s                45     -0.813013  10 C  s         
-    24     -0.648242   5 H  s                39     -0.515912   9 H  s         
-    50      0.479715  11 H  s                15      0.466996   2 C  s         
-    18     -0.408098   2 C  pz               35      0.382404   7 H  s         
+     6      1.714146   1 C  s                45     -1.565671  10 C  s         
+    24     -0.879920   5 H  s                20     -0.828971   3 H  s         
+    39      0.799090   9 H  s                52      0.723169  12 H  s         
+    50      0.711267  11 H  s                22     -0.699302   4 H  s         
+     7     -0.280222   1 C  px               37      0.277330   8 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.351266D-01
-              MO Center= -7.4D-02,  4.8D-02,  2.3D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.899026D-01
+              MO Center=  4.6D-01, -2.4D-01, -5.5D-02, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50     -0.982454  11 H  s                32      0.964962   6 C  py        
-    35      0.923277   7 H  s                24     -0.879676   5 H  s         
-    22      0.832627   4 H  s                 8     -0.743437   1 C  py        
-    37     -0.724552   8 H  s                46     -0.694028  10 C  px        
-    52      0.609949  12 H  s                30      0.562150   6 C  s         
+    30      1.359697   6 C  s                37     -0.862362   8 H  s         
+    35     -0.814434   7 H  s                39      0.808927   9 H  s         
+    45     -0.801502  10 C  s                52      0.571348  12 H  s         
+    20      0.566551   3 H  s                22     -0.543717   4 H  s         
+    24      0.515417   5 H  s                 6     -0.475458   1 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.569314D-01
-              MO Center= -2.1D-01, -3.4D-01,  8.7D-02, r^2= 3.7D+00
+ Vector   23  Occ=0.000000D+00  E= 2.004061D-01
+              MO Center= -3.1D-01, -3.0D-01,  1.6D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.788194   2 C  s                 6     -1.192225   1 C  s         
-    31      1.104314   6 C  px                7     -0.930088   1 C  px        
-    30     -0.919861   6 C  s                 8     -0.718626   1 C  py        
-    45     -0.695267  10 C  s                17     -0.679644   2 C  py        
-    37     -0.514695   8 H  s                47      0.415884  10 C  py        
+    30      1.188936   6 C  s                20     -0.898074   3 H  s         
+    22      0.879642   4 H  s                 9     -0.864247   1 C  pz        
+    35     -0.751301   7 H  s                50      0.615286  11 H  s         
+    37     -0.593670   8 H  s                45     -0.548840  10 C  s         
+    48     -0.510087  10 C  pz               24      0.465131   5 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.383333D-01
-              MO Center=  1.9D-01,  3.0D-01,  4.3D-03, r^2= 4.7D+00
+ Vector   24  Occ=0.000000D+00  E= 2.055392D-01
+              MO Center= -6.9D-01,  5.2D-01, -5.7D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.220023   2 C  px               46     -1.442431  10 C  px        
-    30     -1.247432   6 C  s                52      1.193279  12 H  s         
-    31      1.055912   6 C  px               50     -1.033477  11 H  s         
-     6      0.997915   1 C  s                 8      0.909816   1 C  py        
-    32     -0.900704   6 C  py                7      0.787696   1 C  px        
+    50     -1.100818  11 H  s                39      1.073709   9 H  s         
+    20     -0.900417   3 H  s                48      0.843671  10 C  pz        
+    22      0.810988   4 H  s                 9     -0.698697   1 C  pz        
+    47      0.596789  10 C  py                8     -0.361183   1 C  py        
+    30     -0.282446   6 C  s                52     -0.256498  12 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.049016D-01
-              MO Center=  4.2D-02,  1.1D+00,  1.1D-02, r^2= 3.3D+00
+ Vector   25  Occ=0.000000D+00  E= 2.350431D-01
+              MO Center=  2.4D-01, -6.9D-02,  1.4D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.989327   2 C  py               45     -2.924834  10 C  s         
-    47      2.649936  10 C  py               15      2.285949   2 C  s         
-     7      0.848735   1 C  px               31     -0.737789   6 C  px        
-     6      0.556941   1 C  s                37      0.553729   8 H  s         
-    48     -0.526839  10 C  pz               22      0.434981   4 H  s         
+    52     -1.069173  12 H  s                24      1.015135   5 H  s         
+    46      0.854524  10 C  px               37      0.744978   8 H  s         
+    35     -0.728423   7 H  s                 8      0.658534   1 C  py        
+    22     -0.618760   4 H  s                50      0.548608  11 H  s         
+    32     -0.470640   6 C  py                7     -0.452598   1 C  px        
 
- Vector   29  Occ=0.000000D+00  E= 6.491717D-01
-              MO Center= -6.0D-02, -5.7D-01,  4.4D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.509537D-01
+              MO Center= -2.5D-01, -1.6D-02, -9.5D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.694537   6 C  px                8      0.581629   1 C  py        
-    27     -0.445781   6 C  px                7     -0.428691   1 C  px        
-     3      0.420499   1 C  px               21     -0.350790   4 H  s         
-    43      0.343690  10 C  py               36     -0.333933   8 H  s         
-    15      0.330986   2 C  s                 4     -0.306836   1 C  py        
+    15      2.853034   2 C  s                 6     -1.132692   1 C  s         
+    45     -1.045592  10 C  s                 7     -0.971010   1 C  px        
+    47      0.923494  10 C  py               30     -0.713834   6 C  s         
+    16     -0.600734   2 C  px                8     -0.545085   1 C  py        
+    48     -0.465802  10 C  pz               18     -0.354334   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.452766D-01
+              MO Center=  2.8D-01, -1.7D-01,  1.1D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.794730   2 C  py                7      1.290480   1 C  px        
+    16      1.288630   2 C  px               32     -1.168021   6 C  py        
+    37      1.132589   8 H  s                45     -1.134600  10 C  s         
+    47      1.121545  10 C  py                6      1.114051   1 C  s         
+    35     -1.085778   7 H  s                18     -0.790059   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.336729D-01
+              MO Center=  1.0D+00, -5.9D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.883236   6 C  s                16     -2.592300   2 C  px        
+    31     -2.405249   6 C  px               15     -2.322094   2 C  s         
+    17      1.219065   2 C  py               32      1.190720   6 C  py        
+    18     -1.180083   2 C  pz               33     -1.039541   6 C  pz        
+     8     -0.853783   1 C  py               46      0.812561  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.497108D-01
+              MO Center= -3.8D-01,  7.5D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.597068  10 C  px                8      0.560494   1 C  py        
+    42      0.458278  10 C  px                4     -0.442479   1 C  py        
+     9     -0.377564   1 C  pz               23      0.370447   5 H  s         
+    51      0.353208  12 H  s                27     -0.314806   6 C  px        
+    47     -0.298806  10 C  py                5      0.274095   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.907254D-01
+              MO Center= -2.7D-01, -4.5D-01,  1.3D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.038792   1 C  px                3     -0.674232   1 C  px        
+    32     -0.606252   6 C  py               16      0.533037   2 C  px        
+    46     -0.455037  10 C  px               31     -0.410752   6 C  px        
+    47      0.396961  10 C  py               48     -0.369623  10 C  pz        
+     6      0.315755   1 C  s                34     -0.303503   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.010027D-01
+              MO Center=  3.5D-01, -8.2D-02,  3.6D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.762420  10 C  py               29     -0.585776   6 C  pz        
+     9      0.563676   1 C  pz               33      0.505157   6 C  pz        
+    43     -0.432308  10 C  py               16     -0.402136   2 C  px        
+    14     -0.393639   2 C  pz               17      0.338372   2 C  py        
+    15      0.276133   2 C  s                49     -0.273864  11 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.134917D-01
+              MO Center=  1.4D-01,  2.0D-01, -3.4D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.719938  10 C  py               16      0.707333   2 C  px        
+    48      0.681158  10 C  pz               15     -0.643727   2 C  s         
+     8      0.607761   1 C  py                7      0.514242   1 C  px        
+    43      0.496135  10 C  py               44     -0.466849  10 C  pz        
+    18      0.437652   2 C  pz               30     -0.431148   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.679129D-01
+              MO Center= -3.7D-01,  1.2D-01, -8.7D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.898140  10 C  pz                9      0.836481   1 C  pz        
+     8      0.566723   1 C  py               44      0.549616  10 C  pz        
+    47     -0.513480  10 C  py                5     -0.495338   1 C  pz        
+    19      0.346053   3 H  s                38     -0.344353   9 H  s         
+     4     -0.338086   1 C  py               21     -0.303930   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.121585D-01
+              MO Center=  6.8D-01, -3.4D-01,  3.8D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.789470   6 C  pz               29     -0.696136   6 C  pz        
+    32      0.501124   6 C  py               28     -0.446021   6 C  py        
+    17     -0.422430   2 C  py               16      0.365818   2 C  px        
+    14      0.346620   2 C  pz               48     -0.343801  10 C  pz        
+    30     -0.290567   6 C  s                18     -0.285016   2 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.412311D-01
+              MO Center=  1.8D-01, -1.7D-01,  1.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.978671   2 C  py               47      0.752210  10 C  py        
+    13     -0.647343   2 C  py               16      0.638619   2 C  px        
+     7      0.576802   1 C  px               48     -0.509589  10 C  pz        
+     8      0.483656   1 C  py               34      0.454187   7 H  s         
+    23      0.365140   5 H  s                51     -0.357825  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.505657D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.662807   8 H  s                 7     -0.596323   1 C  px        
+    31     -0.597447   6 C  px               12      0.532857   2 C  px        
+    30     -0.511131   6 C  s                34      0.511149   7 H  s         
+    27      0.454180   6 C  px               46     -0.362151  10 C  px        
+    16     -0.339240   2 C  px               17     -0.327828   2 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.918800D-01
+              MO Center= -6.8D-02, -7.5D-02,  7.8D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.485754   2 C  pz               16      1.320662   2 C  px        
+    30     -1.147039   6 C  s                 9     -1.055761   1 C  pz        
+    46     -0.803581  10 C  px               45      0.722977  10 C  s         
+     6      0.685113   1 C  s                48     -0.624554  10 C  pz        
+    14     -0.557914   2 C  pz               24      0.493607   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.350339D-01
+              MO Center= -1.6D-01, -9.1D-03, -9.7D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.178670   2 C  px                8      1.149970   1 C  py        
+    17     -1.023302   2 C  py               48      0.955816  10 C  pz        
+    46     -0.881499  10 C  px               30     -0.847704   6 C  s         
+     9      0.756975   1 C  pz               22     -0.706730   4 H  s         
+    50     -0.707502  11 H  s                47      0.699057  10 C  py        
+
+ Vector   39  Occ=0.000000D+00  E= 9.735296D-01
+              MO Center= -5.8D-01,  1.3D-01, -3.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.965033   2 C  px               30     -0.796068   6 C  s         
+    18      0.592576   2 C  pz               19      0.505623   3 H  s         
+    38      0.497449   9 H  s                 8      0.483774   1 C  py        
+    21      0.480667   4 H  s                46     -0.476382  10 C  px        
+    17     -0.469621   2 C  py               49      0.471628  11 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.944266D-01
+              MO Center=  1.4D-01, -6.9D-02, -1.0D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.340996  10 C  px               17     -1.043472   2 C  py        
+     8      0.857553   1 C  py               16     -0.822344   2 C  px        
+    52     -0.819984  12 H  s                 9     -0.772412   1 C  pz        
+    24      0.758882   5 H  s                 6     -0.733547   1 C  s         
+    37     -0.701342   8 H  s                35      0.696295   7 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042297D+00
+              MO Center= -5.8D-01,  1.0D-01, -3.6D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.763828   3 H  s                18      0.693619   2 C  pz        
+    39      0.609606   9 H  s                19     -0.599573   3 H  s         
+    50     -0.593303  11 H  s                38     -0.542149   9 H  s         
+    49      0.510220  11 H  s                21      0.503557   4 H  s         
+    22     -0.476446   4 H  s                37     -0.441078   8 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.053934D+00
+              MO Center=  7.3D-01, -4.8D-01,  4.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.411075   6 C  py               35      1.263515   7 H  s         
+    37     -1.217808   8 H  s                31      0.854064   6 C  px        
+    46     -0.776392  10 C  px               22      0.701858   4 H  s         
+    28     -0.702444   6 C  py                8     -0.583123   1 C  py        
+    33     -0.551838   6 C  pz               52      0.543130  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.079241D+00
+              MO Center= -7.8D-01,  3.0D-01, -7.2D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.069539   9 H  s                20      1.000958   3 H  s         
+    50      0.847406  11 H  s                22     -0.803369   4 H  s         
+    38      0.684890   9 H  s                19     -0.605532   3 H  s         
+     9      0.551048   1 C  pz               48     -0.522651  10 C  pz        
+    49     -0.494303  11 H  s                21      0.461727   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.088771D+00
+              MO Center= -2.7D-01, -2.7D-01,  1.8D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.842610   5 H  s                24     -0.652915   5 H  s         
+    51     -0.648439  12 H  s                32     -0.617595   6 C  py        
+    31     -0.502185   6 C  px               46      0.478564  10 C  px        
+    17     -0.466848   2 C  py                7     -0.413458   1 C  px        
+    16     -0.413870   2 C  px               52      0.414732  12 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.112725D+00
+              MO Center=  3.9D-01, -5.7D-02,  9.8D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.916093   5 H  s                52      0.907852  12 H  s         
+    51     -0.811229  12 H  s                23     -0.674789   5 H  s         
+    31      0.637052   6 C  px               37     -0.638903   8 H  s         
+    35     -0.622494   7 H  s                30      0.435591   6 C  s         
+     6     -0.418596   1 C  s                27     -0.404854   6 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.147731D+00
+              MO Center= -5.9D-01,  3.9D-01, -4.0D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.884702  12 H  s                47      0.859676  10 C  py        
+     8      0.749997   1 C  py               24      0.727258   5 H  s         
+    46      0.607129  10 C  px               50     -0.558435  11 H  s         
+     6     -0.550689   1 C  s                45      0.547071  10 C  s         
+    49      0.512514  11 H  s                21     -0.485020   4 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.166356D+00
+              MO Center=  1.7D-01, -2.1D-01,  2.1D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.724362   2 C  px               30     -1.654932   6 C  s         
+    31      1.403197   6 C  px               17     -1.376556   2 C  py        
+    18      1.268717   2 C  pz               35     -0.724071   7 H  s         
+    45      0.723035  10 C  s                15      0.700800   2 C  s         
+    37     -0.697338   8 H  s                32     -0.671308   6 C  py        
+
+ Vector   48  Occ=0.000000D+00  E= 1.425829D+00
+              MO Center=  4.9D-01, -3.3D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.303928   6 C  s                26     -1.253895   6 C  s         
+    11     -0.928207   2 C  s                15      0.895002   2 C  s         
+    16     -0.819592   2 C  px               37     -0.622560   8 H  s         
+    35     -0.595286   7 H  s                 2     -0.540738   1 C  s         
+    41     -0.541657  10 C  s                45      0.543364  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.511976D+00
+              MO Center=  6.4D-01, -4.3D-01,  3.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.081857   2 C  py               32     -2.237311   6 C  py        
+    16      2.210236   2 C  px               45     -1.502498  10 C  s         
+    31     -1.403458   6 C  px               18     -1.332154   2 C  pz        
+     6      1.313733   1 C  s                33      1.001491   6 C  pz        
+     7      0.836395   1 C  px               35     -0.793358   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.745940D+00
+              MO Center=  4.5D-01, -2.5D-01,  1.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.695173   6 C  s                 6     -2.048171   1 C  s         
+    45     -1.808490  10 C  s                16     -1.792418   2 C  px        
+    15     -1.752236   2 C  s                26     -1.301186   6 C  s         
+    41      0.967570  10 C  s                 2      0.940535   1 C  s         
+    31     -0.869780   6 C  px               11      0.704789   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.909047D+00
+              MO Center=  6.9D-02, -5.1D-02,  3.3D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.977374   2 C  s                45     -2.812282  10 C  s         
+     6     -2.515808   1 C  s                30     -2.222789   6 C  s         
+    11     -1.634202   2 C  s                41      0.996522  10 C  s         
+     2      0.887498   1 C  s                 7     -0.585870   1 C  px        
+    31      0.583643   6 C  px               26      0.490596   6 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.036230D+00
+              MO Center= -5.5D-01,  1.2D-01, -2.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.143968   1 C  s                45     -3.921185  10 C  s         
+    17      2.170063   2 C  py               16      1.612682   2 C  px        
+     2     -1.530849   1 C  s                41      1.459027  10 C  s         
+    18     -0.924633   2 C  pz               32     -0.842207   6 C  py        
+     7      0.763415   1 C  px               47      0.719689  10 C  py        
 
 
  center of mass
  --------------
- x =  -0.03426175 y =   0.09626428 z =   0.12610653
+ x =   0.16368848 y =  -0.23491404 z =   0.10499112
 
  moments of inertia (a.u.)
  ------------------
-         196.226938342122         -11.431497027504          14.007016446099
-         -11.431497027504         210.038156009875           8.585805781414
-          14.007016446099           8.585805781414         379.444283054317
+         213.086619138456         -22.506486826394         -22.887132041375
+         -22.506486826394         250.716011024741          77.380087519055
+         -22.887132041375          77.380087519055         341.639471685444
 
      Multipole analysis of the density
      ---------------------------------
@@ -127601,19 +218595,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.080406      0.618150      0.618150     -1.316706
-     1   0 1 0     -0.210208     -1.070121     -1.070121      1.930034
-     1   0 0 1     -0.100754     -1.745679     -1.745679      3.390604
+     1   1 0 0     -0.156652     -2.132435     -2.132435      4.108217
+     1   0 1 0      0.049855      3.540570      3.540570     -7.031285
+     1   0 0 1     -0.124842     -1.339159     -1.339159      2.553476
 
-     2   2 0 0    -18.974162    -73.691617    -73.691617    128.409071
-     2   1 1 0      0.332473     -3.741368     -3.741368      7.815209
-     2   1 0 1      0.179269      4.453060      4.453060     -8.726850
-     2   0 2 0    -19.717398    -68.513768    -68.513768    117.310139
-     2   0 1 1     -0.684103      2.566789      2.566789     -5.817681
-     2   0 0 2    -20.978835    -16.811219    -16.811219     12.643603
+     2   2 0 0    -19.091474    -71.361893    -71.361893    123.632313
+     2   1 1 0      0.281584     -6.922108     -6.922108     14.125800
+     2   1 0 1      0.111767     -6.954682     -6.954682     14.021132
+     2   0 2 0    -19.384225    -60.638989    -60.638989    101.893753
+     2   0 1 1     -0.728923     24.310001     24.310001    -49.348924
+     2   0 0 2    -20.468578    -31.519364    -31.519364     42.570150
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -127634,28 +218689,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.443457  -1.285513   0.314387    0.002279  -0.004516  -0.005186
-   2 C      -0.049532   0.300703   0.397761    0.007758  -0.009979  -0.013746
-   3 H      -2.897919  -1.934479  -1.621159   -0.004825  -0.004291  -0.003293
-   4 H      -4.003334  -0.130301   0.985275    0.007784   0.001532  -0.001654
-   5 H      -2.264478  -2.997012   1.472048    0.000885  -0.003354  -0.002358
-   6 C       2.306796  -1.213921  -0.053944    0.006872  -0.008837   0.013463
-   7 H       2.352084  -3.061877   0.934894    0.004020  -0.004888   0.021880
-   8 H       4.074425  -0.200510   0.301892    0.003859  -0.001930   0.000361
-   9 H       1.642139  -0.815834  -2.055649   -0.043756   0.050989   0.005520
-  10 C       0.086448   2.778550  -0.044615    0.004659  -0.003857  -0.016969
-  11 H      -1.563381   3.959694   0.029833    0.004479  -0.006811   0.004955
-  12 H       1.942233   3.631440  -0.338062    0.005986  -0.004059  -0.002973
+   1 C      -2.256858  -1.552329   0.369899   -0.000153   0.000524  -0.000216
+   2 C       0.311187  -0.291317   0.255459   -0.000564   0.000609   0.001070
+   3 H      -2.864605  -2.059638  -1.550778    0.000387   0.000367  -0.000272
+   4 H      -3.690098  -0.263544   1.137154   -0.000748   0.000018  -0.000896
+   5 H      -2.212038  -3.268713   1.517372    0.000185   0.000551  -0.000544
+   6 C       2.418076  -1.317047   1.180655   -0.000255   0.000146  -0.000757
+   7 H       2.431926  -3.119022   2.156485    0.000659   0.000355  -0.000826
+   8 H       4.226556  -0.379881   0.935188   -0.000737   0.000517  -0.001740
+   9 H      -0.013203   1.650557  -3.227306    0.001468  -0.004503   0.002306
+  10 C       0.373622   2.138764  -1.249557   -0.000210   0.000029   0.001201
+  11 H      -1.068127   3.482917  -0.605142    0.000483   0.001030   0.000586
+  12 H       2.221646   3.057608  -1.148240   -0.000515   0.000357   0.000088
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.11   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     4
- neb: final energy  -156.32323406036937     
+ neb: final energy  -156.37226960138082     
  neb: running bead                     5
 
                                  NWChem DFT Module
@@ -127665,6 +218720,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -127681,9 +218746,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -127712,7 +218777,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -127724,316 +218789,571 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    906.4
-   Time prior to 1st pass:    906.4
+   Time after variat. SCF:    143.0
+   Time prior to 1st pass:    143.0
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 143016
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.945D+05 #integrals = 8.821D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =    915138
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2318164217 -2.77D+02  1.43D-04  2.10D-05   907.2
- d= 0,ls=0.0,diis     2   -156.2318213958 -4.97D-06  3.63D-05  1.05D-06   907.5
- d= 0,ls=0.0,diis     3   -156.2318213537  4.21D-08  1.96D-05  1.63D-06   907.8
- d= 0,ls=0.0,diis     4   -156.2318215563 -2.03D-07  5.75D-06  5.63D-08   908.2
- d= 0,ls=0.0,diis     5   -156.2318215623 -5.97D-09  2.46D-06  1.35D-08   908.5
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2318215643 -1.99D-09  5.14D-07  6.11D-10   908.8
- d= 0,ls=0.0,diis     7   -156.2318215644 -8.98D-11  1.79D-07  2.20D-11   909.1
+ d= 0,ls=0.0,diis     1   -156.3726581875 -2.76D+02  4.38D-05  4.69D-06   143.0
+ d= 0,ls=0.0,diis     2   -156.3726591487 -9.61D-07  1.41D-05  1.75D-07   143.1
+ d= 0,ls=0.0,diis     3   -156.3726591266  2.22D-08  8.96D-06  3.75D-07   143.1
 
 
-         Total DFT energy =     -156.231821564403
-      One electron energy =     -446.332357115975
-           Coulomb energy =      194.320532455226
-    Exchange-Corr. energy =      -24.529903006595
- Nuclear repulsion energy =      120.309906102941
+         Total DFT energy =     -156.372659126564
+      One electron energy =     -444.653416950162
+           Coulomb energy =      193.593190811708
+    Exchange-Corr. energy =      -24.590034341423
+ Nuclear repulsion energy =      119.277601353312
 
- Numeric. integr. density =       31.999984519374
+ Numeric. integr. density =       31.999995226891
 
-     Total iterative time =      2.7s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009033D+01
-              MO Center=  4.7D-02,  1.5D+00, -1.1D-01, r^2= 2.9D-02
+ Vector    1  Occ=2.000000D+00  E=-1.012999D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.2D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985554  10 C  s         
+    10      0.985526   2 C  s                11      0.109971   2 C  s         
+    15     -0.094848   2 C  s                30      0.032907   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.429844D-01
-              MO Center=  1.2D-01,  5.7D-02, -3.4D-02, r^2= 1.5D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011319D+01
+              MO Center= -1.1D+00, -6.5D-01,  1.2D-01, r^2= 5.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.450021   2 C  s                30      0.187704   6 C  s         
-    10     -0.173430   2 C  s                 6      0.167598   1 C  s         
-    11      0.163740   2 C  s         
+     1      0.942319   1 C  s                40     -0.291504  10 C  s         
+     2      0.108222   1 C  s                 6     -0.092755   1 C  s         
+    41     -0.035443  10 C  s                45      0.035537  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.035906D-01
-              MO Center= -8.0D-01, -4.6D-01,  1.1D-01, r^2= 2.2D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011228D+01
+              MO Center=  7.4D-02,  9.6D-01, -6.0D-01, r^2= 5.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.574654   1 C  s                30     -0.203389   6 C  s         
-     1     -0.188569   1 C  s                 2      0.178704   1 C  s         
+    40      0.941950  10 C  s                 1      0.290368   1 C  s         
+    41      0.106778  10 C  s                45     -0.087403  10 C  s         
+     2      0.030969   1 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.661582D-01
-              MO Center=  4.3D-01,  4.1D-01,  5.5D-02, r^2= 2.4D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010157D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.412959  10 C  s                30      0.404270   6 C  s         
-    13     -0.200818   2 C  py               41     -0.161807  10 C  s         
-    40      0.157990  10 C  s         
+    25      0.985096   6 C  s                26      0.106433   6 C  s         
+    30     -0.080866   6 C  s                15      0.025134   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.306727D-01
-              MO Center=  4.7D-01,  1.2D-01,  8.0D-02, r^2= 3.6D+00
+ Vector    5  Occ=2.000000D+00  E=-8.030699D-01
+              MO Center=  1.1D-01, -1.3D-01,  5.9D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.460857   2 C  s                30     -0.326832   6 C  s         
-    45     -0.301857  10 C  s                 6     -0.164138   1 C  s         
-    27     -0.160142   6 C  px        
+    15      0.333422   2 C  s                 6      0.239993   1 C  s         
+    45      0.239424  10 C  s                30      0.198112   6 C  s         
+    11      0.171507   2 C  s                10     -0.161979   2 C  s         
+    26      0.113133   6 C  s                25     -0.102462   6 C  s         
+    40     -0.100338  10 C  s                 1     -0.099421   1 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.762073D-01
-              MO Center= -1.3D-01, -1.5D-01,  3.2D-03, r^2= 3.0D+00
+ Vector    6  Occ=2.000000D+00  E=-6.900974D-01
+              MO Center= -5.2D-01,  1.9D-02, -1.7D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.178382   2 C  px               42      0.170713  10 C  px        
-    15     -0.166085   2 C  s                28      0.154207   6 C  py        
-     3     -0.152199   1 C  px        
+     6      0.487843   1 C  s                45     -0.432809  10 C  s         
+     1     -0.159931   1 C  s                 2      0.151294   1 C  s         
+    40      0.141638  10 C  s                41     -0.133539  10 C  s         
+    13     -0.101709   2 C  py               23      0.097087   5 H  s         
+    12     -0.092512   2 C  px               19      0.090735   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.494663D-01
-              MO Center= -5.5D-02,  1.3D-01,  1.4D-01, r^2= 3.5D+00
+ Vector    7  Occ=2.000000D+00  E=-6.787057D-01
+              MO Center=  4.6D-01, -1.6D-01,  1.4D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.207240   2 C  py               43     -0.200010  10 C  py        
-    27      0.193057   6 C  px               45     -0.184794  10 C  s         
-     4      0.181307   1 C  py               17      0.166521   2 C  py        
-     3     -0.156620   1 C  px        
+    30      0.415810   6 C  s                45     -0.334247  10 C  s         
+     6     -0.245363   1 C  s                26      0.172425   6 C  s         
+    25     -0.163563   6 C  s                12      0.155141   2 C  px        
+    40      0.109048  10 C  s                41     -0.104557  10 C  s         
+    34      0.095459   7 H  s                36      0.093667   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.318599D-01
-              MO Center= -6.2D-01, -2.2D-01,  4.1D-02, r^2= 2.9D+00
+ Vector    8  Occ=2.000000D+00  E=-5.206473D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.280484   1 C  pz                9      0.220887   1 C  pz        
-    19     -0.155514   3 H  s                42      0.152013  10 C  px        
+    15      0.464241   2 C  s                30     -0.283027   6 C  s         
+     6     -0.188184   1 C  s                45     -0.184907  10 C  s         
+    27     -0.178962   6 C  px                3      0.140893   1 C  px        
+    43     -0.139435  10 C  py               11      0.138690   2 C  s         
+    10     -0.134493   2 C  s                34     -0.127883   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.840882D-01
-              MO Center= -5.5D-01,  2.8D-04,  6.4D-02, r^2= 3.2D+00
+ Vector    9  Occ=2.000000D+00  E=-4.513322D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.3D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.233800  10 C  py               13      0.225564   2 C  py        
-     4     -0.204346   1 C  py               21     -0.175943   4 H  s         
-    22     -0.171635   4 H  s                 8     -0.161744   1 C  py        
+    28      0.223167   6 C  py                3     -0.174431   1 C  px        
+    13      0.153288   2 C  py               34     -0.152180   7 H  s         
+    32      0.143811   6 C  py               36      0.134917   8 H  s         
+    12      0.131421   2 C  px               42      0.130193  10 C  px        
+    27      0.125111   6 C  px               35     -0.122149   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.760537D-01
-              MO Center=  9.7D-02,  1.4D-01,  1.4D-01, r^2= 4.1D+00
+ Vector   10  Occ=2.000000D+00  E=-4.438684D-01
+              MO Center=  1.4D-01, -2.0D-01,  1.3D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.245815  10 C  px                4      0.182494   1 C  py        
-    28     -0.180029   6 C  py               46      0.179375  10 C  px        
-    51      0.151362  12 H  s         
+     4      0.198363   1 C  py               27      0.195198   6 C  px        
+    12     -0.179362   2 C  px               42     -0.177993  10 C  px        
+    23     -0.155939   5 H  s                51     -0.144392  12 H  s         
+     8      0.142274   1 C  py               46     -0.130953  10 C  px        
+    30      0.123909   6 C  s                43     -0.124310  10 C  py        
 
- Vector   14  Occ=2.000000D+00  E=-3.597828D-01
-              MO Center=  1.9D-01, -1.4D-01,  1.1D-01, r^2= 3.4D+00
+ Vector   11  Occ=2.000000D+00  E=-4.301047D-01
+              MO Center= -5.6D-01,  1.8D-01, -3.2D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.213608   1 C  px                7      0.167518   1 C  px        
-    37      0.167096   8 H  s                28      0.161427   6 C  py        
-    13     -0.157130   2 C  py               12     -0.153174   2 C  px        
-    36      0.152994   8 H  s         
+    44      0.209486  10 C  pz                5      0.207976   1 C  pz        
+    48      0.154846  10 C  pz                9      0.152635   1 C  pz        
+    38     -0.145354   9 H  s                19     -0.141080   3 H  s         
+    14      0.133484   2 C  pz               39     -0.133603   9 H  s         
+     4      0.131445   1 C  py               21      0.131749   4 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.393070D-01
-              MO Center=  1.1D-01, -4.8D-02, -3.5D-02, r^2= 2.8D+00
+ Vector   12  Occ=2.000000D+00  E=-3.841481D-01
+              MO Center= -7.2D-01,  2.2D-01, -4.2D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.237305   2 C  px               39     -0.191945   9 H  s         
-    27     -0.177168   6 C  px               16      0.175849   2 C  px        
-    14      0.173053   2 C  pz               28      0.154979   6 C  py        
-    18      0.150359   2 C  pz        
+     5      0.244545   1 C  pz               44     -0.228973  10 C  pz        
+     9      0.195668   1 C  pz               48     -0.182268  10 C  pz        
+    38      0.173002   9 H  s                19     -0.170198   3 H  s         
+    39      0.157204   9 H  s                20     -0.154659   3 H  s         
+    43     -0.154350  10 C  py               21      0.152264   4 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-1.759003D-01
-              MO Center=  5.2D-01,  4.3D-01, -1.5D-01, r^2= 2.6D+00
+ Vector   13  Occ=2.000000D+00  E=-3.692991D-01
+              MO Center=  1.6D-02, -9.7D-02,  7.6D-02, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.429190  10 C  pz               33      0.391663   6 C  pz        
-    44     -0.340581  10 C  pz               29      0.292760   6 C  pz        
-    18     -0.193281   2 C  pz               30     -0.175593   6 C  s         
-    39     -0.172575   9 H  s         
+    42      0.242437  10 C  px                4      0.200136   1 C  py        
+    46      0.190410  10 C  px               23     -0.174308   5 H  s         
+    51      0.170585  12 H  s                24     -0.165055   5 H  s         
+    52      0.160754  12 H  s                 8      0.157855   1 C  py        
+    28     -0.150376   6 C  py                5     -0.125747   1 C  pz        
 
- Vector   17  Occ=0.000000D+00  E= 2.239964D-02
-              MO Center=  1.9D-01,  3.8D-01, -6.4D-02, r^2= 2.9D+00
+ Vector   14  Occ=2.000000D+00  E=-3.652564D-01
+              MO Center= -6.1D-02,  3.1D-02, -3.3D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.636858   2 C  pz               48     -0.549979  10 C  pz        
-    30      0.402881   6 C  s                14      0.350305   2 C  pz        
-    33     -0.346690   6 C  pz               20      0.316707   3 H  s         
-    44     -0.298241  10 C  pz               45      0.283066  10 C  s         
-    29     -0.200384   6 C  pz               35     -0.182402   7 H  s         
+    12      0.232100   2 C  px               27     -0.206181   6 C  px        
+     3     -0.202453   1 C  px               42     -0.186846  10 C  px        
+    46     -0.159522  10 C  px                7     -0.155837   1 C  px        
+    16      0.145670   2 C  px               50      0.125719  11 H  s         
+    22      0.114372   4 H  s                31     -0.113516   6 C  px        
 
- Vector   18  Occ=0.000000D+00  E= 3.448937D-02
-              MO Center=  4.9D-01, -2.5D-01, -7.3D-01, r^2= 2.4D+00
+ Vector   15  Occ=2.000000D+00  E=-3.338814D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.229995   9 H  s                30     -0.559811   6 C  s         
-    18      0.443659   2 C  pz               20      0.409467   3 H  s         
-    33      0.407889   6 C  pz                6     -0.320192   1 C  s         
-    15     -0.297193   2 C  s                38      0.239529   9 H  s         
-    35      0.226415   7 H  s                29      0.202348   6 C  pz        
+    13      0.229027   2 C  py               43     -0.214717  10 C  py        
+     3     -0.199959   1 C  px               47     -0.167419  10 C  py        
+    17      0.157700   2 C  py                4     -0.155473   1 C  py        
+    12      0.154637   2 C  px                7     -0.153415   1 C  px        
+    35      0.153888   7 H  s                37     -0.153397   8 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.287049D-01
-              MO Center= -3.4D-01, -1.4D-01,  2.7D-01, r^2= 6.0D+00
+ Vector   16  Occ=2.000000D+00  E=-2.413998D-01
+              MO Center=  5.9D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.386188   1 C  s                22     -0.857035   4 H  s         
-    24     -0.851695   5 H  s                37     -0.650581   8 H  s         
-    52     -0.652268  12 H  s                45      0.596829  10 C  s         
-    30      0.541381   6 C  s                47      0.503446  10 C  py        
-    50     -0.488139  11 H  s                35     -0.478435   7 H  s         
+    33      0.331857   6 C  pz               29      0.305505   6 C  pz        
+    18      0.271427   2 C  pz               14      0.263387   2 C  pz        
+    32      0.178108   6 C  py               28      0.165952   6 C  py        
+    13      0.155020   2 C  py               17      0.151244   2 C  py        
+    39      0.129623   9 H  s                20      0.128310   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.610385D-01
-              MO Center=  1.8D-01, -7.0D-01,  3.2D-01, r^2= 5.1D+00
+ Vector   17  Occ=0.000000D+00  E= 3.527725D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.099108   7 H  s                32      0.826728   6 C  py        
-    37     -0.794223   8 H  s                 8      0.763965   1 C  py        
-    24      0.756720   5 H  s                22     -0.684674   4 H  s         
-     6      0.575859   1 C  s                15     -0.420107   2 C  s         
-    33     -0.364768   6 C  pz               50      0.328966  11 H  s         
+    33     -0.555627   6 C  pz               18      0.519713   2 C  pz        
+    14      0.320538   2 C  pz               17      0.312116   2 C  py        
+    32     -0.304239   6 C  py               39      0.299364   9 H  s         
+    20      0.295313   3 H  s                29     -0.295636   6 C  pz        
+    22     -0.229334   4 H  s                50     -0.214621  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.646010D-01
-              MO Center= -7.4D-01,  2.0D-01,  2.8D-01, r^2= 5.0D+00
+ Vector   18  Occ=0.000000D+00  E= 1.199058D-01
+              MO Center= -2.1D-01,  5.1D-02, -1.2D-01, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.931257   4 H  s                24     -0.890036   5 H  s         
-    50      0.887595  11 H  s                 7      0.797477   1 C  px        
-    52     -0.752170  12 H  s                46      0.701766  10 C  px        
-     8     -0.507173   1 C  py                6      0.475586   1 C  s         
-    30     -0.388712   6 C  s                16      0.357938   2 C  px        
+     6      1.253236   1 C  s                45      1.226809  10 C  s         
+    52     -0.691548  12 H  s                24     -0.668662   5 H  s         
+    22     -0.652954   4 H  s                30      0.651786   6 C  s         
+    50     -0.639011  11 H  s                20     -0.627268   3 H  s         
+    39     -0.611072   9 H  s                37     -0.544651   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.766570D-01
-              MO Center= -2.6D-01, -2.2D-01, -1.6D-01, r^2= 6.3D+00
+ Vector   19  Occ=0.000000D+00  E= 1.584149D-01
+              MO Center= -1.1D-01,  2.4D-01, -1.5D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.634754   1 C  s                20     -1.156207   3 H  s         
-    52      0.788241  12 H  s                30     -0.776807   6 C  s         
-    37      0.740402   8 H  s                45     -0.714814  10 C  s         
-    24     -0.648555   5 H  s                22     -0.533081   4 H  s         
-    35      0.425255   7 H  s                31     -0.406661   6 C  px        
+    52     -0.859157  12 H  s                46      0.813124  10 C  px        
+    24     -0.722811   5 H  s                50      0.710800  11 H  s         
+    22      0.674203   4 H  s                39      0.636010   9 H  s         
+    37     -0.585654   8 H  s                20      0.543434   3 H  s         
+     8     -0.488287   1 C  py                7      0.450593   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 1.987628D-01
-              MO Center=  7.1D-01, -1.2D-01,  1.5D-01, r^2= 5.9D+00
+ Vector   20  Occ=0.000000D+00  E= 1.666425D-01
+              MO Center=  4.6D-01, -5.7D-01,  4.1D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.716905   6 C  s                37     -1.006488   8 H  s         
-    45     -0.992968  10 C  s                35     -0.960732   7 H  s         
-    50      0.701241  11 H  s                52      0.653517  12 H  s         
-    15     -0.648741   2 C  s                20     -0.608855   3 H  s         
-     9     -0.526880   1 C  pz               22      0.393983   4 H  s         
+    35      1.049781   7 H  s                37     -0.850094   8 H  s         
+    32      0.673658   6 C  py               24      0.609088   5 H  s         
+     6      0.556684   1 C  s                45     -0.554192  10 C  s         
+     8      0.546538   1 C  py               22     -0.450156   4 H  s         
+    20     -0.423009   3 H  s                50      0.397610  11 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.059935D-01
-              MO Center= -9.1D-01,  1.6D-01, -1.3D-01, r^2= 5.2D+00
+ Vector   21  Occ=0.000000D+00  E= 1.835194D-01
+              MO Center= -6.0D-01,  4.1D-02, -3.0D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.382274  10 C  s                20     -1.180419   3 H  s         
-     9     -1.080923   1 C  pz               50     -0.861922  11 H  s         
-    22      0.772791   4 H  s                24      0.664075   5 H  s         
-    52     -0.661911  12 H  s                15     -0.466098   2 C  s         
-    18      0.437602   2 C  pz               39      0.384646   9 H  s         
+     6      1.690134   1 C  s                45     -1.563806  10 C  s         
+    24     -0.902452   5 H  s                20     -0.812936   3 H  s         
+    39      0.794792   9 H  s                52      0.739522  12 H  s         
+    50      0.700736  11 H  s                22     -0.680119   4 H  s         
+    37      0.295649   8 H  s                 7     -0.285756   1 C  px        
 
- Vector   25  Occ=0.000000D+00  E= 2.405772D-01
-              MO Center= -3.1D-01,  3.8D-02,  1.7D-01, r^2= 4.4D+00
+ Vector   22  Occ=0.000000D+00  E= 1.904321D-01
+              MO Center=  5.5D-01, -3.0D-01,  1.1D-02, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.476951   2 C  s                 7     -0.977383   1 C  px        
-     6     -0.945485   1 C  s                50      0.922156  11 H  s         
-    30     -0.797633   6 C  s                45     -0.756701  10 C  s         
-    31      0.739080   6 C  px               46      0.685733  10 C  px        
-    24      0.570012   5 H  s                32     -0.522614   6 C  py        
+    30      1.435292   6 C  s                37     -0.886264   8 H  s         
+    35     -0.866652   7 H  s                45     -0.823078  10 C  s         
+    39      0.764833   9 H  s                52      0.593418  12 H  s         
+    24      0.540540   5 H  s                20      0.532459   3 H  s         
+     6     -0.510040   1 C  s                22     -0.506465   4 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.439274D-01
-              MO Center=  2.1D-01, -1.0D-01,  2.6D-01, r^2= 5.8D+00
+ Vector   23  Occ=0.000000D+00  E= 2.000505D-01
+              MO Center= -4.1D-01, -2.7D-01,  1.1D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.310922   2 C  s                35      1.004920   7 H  s         
-    37     -1.000717   8 H  s                 8     -0.924682   1 C  py        
-    32      0.802919   6 C  py               22      0.779307   4 H  s         
-     6     -0.729460   1 C  s                52      0.682069  12 H  s         
-    50     -0.663525  11 H  s                31      0.609362   6 C  px        
+    30      1.108031   6 C  s                20     -0.931837   3 H  s         
+    22      0.895791   4 H  s                 9     -0.888358   1 C  pz        
+    35     -0.704561   7 H  s                50      0.649621  11 H  s         
+    37     -0.547793   8 H  s                48     -0.535997  10 C  pz        
+    39     -0.491691   9 H  s                45     -0.493995  10 C  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.439250D-01
-              MO Center=  3.1D-01,  1.7D-01,  7.0D-02, r^2= 4.5D+00
+ Vector   24  Occ=0.000000D+00  E= 2.046968D-01
+              MO Center= -7.0D-01,  5.5D-01, -5.6D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.309970   2 C  px               30     -1.354248   6 C  s         
-    46     -1.336839  10 C  px               32     -1.199076   6 C  py        
-    15      1.087364   2 C  s                31      1.045158   6 C  px        
-    52      1.017749  12 H  s                50     -0.998580  11 H  s         
-     6      0.942195   1 C  s                 7      0.853261   1 C  px        
+    50     -1.110100  11 H  s                39      1.068260   9 H  s         
+    20     -0.875226   3 H  s                48      0.842744  10 C  pz        
+    22      0.834494   4 H  s                 9     -0.683203   1 C  pz        
+    47      0.597484  10 C  py                8     -0.387415   1 C  py        
+    30     -0.267313   6 C  s                35      0.226300   7 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 3.947999D-01
-              MO Center=  1.4D-01,  9.2D-01, -2.5D-02, r^2= 3.5D+00
+ Vector   25  Occ=0.000000D+00  E= 2.349787D-01
+              MO Center=  2.6D-01, -4.9D-02,  1.2D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.826254   2 C  py               45     -2.431600  10 C  s         
-    47      2.346386  10 C  py               15      1.563741   2 C  s         
-    31     -1.151026   6 C  px               37      0.741917   8 H  s         
-     7      0.704877   1 C  px               30      0.676700   6 C  s         
-    52     -0.492025  12 H  s                48     -0.486575  10 C  pz        
+    52     -1.086515  12 H  s                24      1.004948   5 H  s         
+    46      0.871125  10 C  px               37      0.767228   8 H  s         
+    35     -0.698553   7 H  s                 8      0.637119   1 C  py        
+    22     -0.607771   4 H  s                50      0.538221  11 H  s         
+     7     -0.476862   1 C  px               32     -0.471108   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.446328D-01
-              MO Center= -1.6D-01, -4.2D-01,  2.2D-02, r^2= 3.5D+00
+ Vector   26  Occ=0.000000D+00  E= 2.495145D-01
+              MO Center= -2.5D-01, -6.0D-03, -1.0D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.509310   1 C  px                8     -0.476310   1 C  py        
-    31     -0.449342   6 C  px                3     -0.442122   1 C  px        
-    47      0.441972  10 C  py               43     -0.406682  10 C  py        
-    27      0.387162   6 C  px               21      0.365970   4 H  s         
-    32     -0.347131   6 C  py               39      0.319788   9 H  s         
+    15      2.845599   2 C  s                 6     -1.137814   1 C  s         
+    45     -1.037986  10 C  s                 7     -0.950000   1 C  px        
+    47      0.909352  10 C  py               30     -0.697850   6 C  s         
+    16     -0.600309   2 C  px                8     -0.564164   1 C  py        
+    48     -0.505752  10 C  pz               18     -0.342014   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.449145D-01
+              MO Center=  2.7D-01, -1.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.794876   2 C  py                7      1.294754   1 C  px        
+    16      1.267884   2 C  px               32     -1.152846   6 C  py        
+    37      1.125177   8 H  s                 6      1.114218   1 C  s         
+    45     -1.110416  10 C  s                47      1.113126  10 C  py        
+    35     -1.084022   7 H  s                18     -0.796091   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.343904D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.867392   6 C  s                16     -2.587279   2 C  px        
+    31     -2.396525   6 C  px               15     -2.322730   2 C  s         
+    17      1.202097   2 C  py               18     -1.193078   2 C  pz        
+    32      1.188864   6 C  py               33     -1.070180   6 C  pz        
+     8     -0.852206   1 C  py               46      0.810804  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.493859D-01
+              MO Center= -3.7D-01,  7.4D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.605350  10 C  px                8      0.561749   1 C  py        
+    42      0.461237  10 C  px                4     -0.441313   1 C  py        
+     9     -0.377327   1 C  pz               23      0.370866   5 H  s         
+    51      0.353554  12 H  s                27     -0.314804   6 C  px        
+    47     -0.280582  10 C  py                5      0.273656   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.910425D-01
+              MO Center= -2.0D-01, -3.7D-01,  1.0D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.003932   1 C  px                3     -0.649262   1 C  px        
+    32     -0.613540   6 C  py               47      0.483656  10 C  py        
+    16      0.470786   2 C  px               46     -0.450008  10 C  px        
+    31     -0.410211   6 C  px               48     -0.374839  10 C  pz        
+    43     -0.324416  10 C  py               34     -0.310598   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.006070D-01
+              MO Center=  3.1D-01, -1.5D-01,  6.0D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.691614  10 C  py               29     -0.579059   6 C  pz        
+     9      0.557845   1 C  pz               33      0.485022   6 C  pz        
+    16     -0.409646   2 C  px               14     -0.405238   2 C  pz        
+    43     -0.396217  10 C  py                7     -0.315351   1 C  px        
+    17      0.292900   2 C  py               13     -0.274526   2 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.117884D-01
+              MO Center=  1.1D-01,  2.0D-01, -4.9D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.747701  10 C  py               16     -0.731179   2 C  px        
+    48     -0.680694  10 C  pz               15      0.673641   2 C  s         
+     8     -0.608386   1 C  py                7     -0.541932   1 C  px        
+    43     -0.502989  10 C  py               44      0.456941  10 C  pz        
+    18     -0.452794   2 C  pz               30      0.443232   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.677858D-01
+              MO Center= -3.8D-01,  1.0D-01, -9.9D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.885880  10 C  pz                9      0.864589   1 C  pz        
+     8      0.556809   1 C  py               44      0.535176  10 C  pz        
+     5     -0.506604   1 C  pz               47     -0.491846  10 C  py        
+    19      0.342605   3 H  s                38     -0.343806   9 H  s         
+     4     -0.337699   1 C  py               21     -0.303673   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.115724D-01
+              MO Center=  7.0D-01, -3.7D-01,  3.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.811338   6 C  pz               29     -0.713507   6 C  pz        
+    32      0.495319   6 C  py               28     -0.440069   6 C  py        
+    17     -0.375702   2 C  py               14      0.361248   2 C  pz        
+    18     -0.344931   2 C  pz               16      0.315176   2 C  px        
+    48     -0.291819  10 C  pz                9     -0.261176   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.403686D-01
+              MO Center=  1.1D-01, -1.8D-01,  1.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.030076   2 C  py               47      0.784669  10 C  py        
+    13     -0.645970   2 C  py                7      0.635723   1 C  px        
+    16      0.590599   2 C  px               48     -0.493935  10 C  pz        
+     8      0.466494   1 C  py               34      0.434485   7 H  s         
+    18     -0.429542   2 C  pz               23      0.381138   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.503047D-01
+              MO Center=  1.1D+00, -6.2D-01,  5.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.669375   8 H  s                31      0.641168   6 C  px        
+     7      0.561771   1 C  px               34     -0.538728   7 H  s         
+    12     -0.516836   2 C  px               30      0.495130   6 C  s         
+    27     -0.462240   6 C  px               46      0.347607  10 C  px        
+    16      0.326754   2 C  px               33      0.312722   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.962755D-01
+              MO Center= -7.1D-02, -8.3D-03,  3.0D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.448871   2 C  px               18      1.415930   2 C  pz        
+    30     -1.234287   6 C  s                 9     -1.028957   1 C  pz        
+    46     -0.872595  10 C  px                6      0.728461   1 C  s         
+    45      0.718702  10 C  s                48     -0.679431  10 C  pz        
+    24      0.530206   5 H  s                52      0.519802  12 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.343062D-01
+              MO Center= -1.4D-01, -7.3D-03, -1.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.102569   1 C  py               16      1.102408   2 C  px        
+    17     -0.988613   2 C  py               48      0.985593  10 C  pz        
+    46     -0.845502  10 C  px                9      0.816963   1 C  pz        
+    30     -0.763832   6 C  s                47      0.707293  10 C  py        
+    50     -0.696506  11 H  s                18     -0.690830   2 C  pz        
+
+ Vector   39  Occ=0.000000D+00  E= 9.728704D-01
+              MO Center= -5.6D-01,  1.6D-01, -3.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.966803   2 C  px               30     -0.784969   6 C  s         
+    18      0.556523   2 C  pz               38      0.499474   9 H  s         
+    19      0.496533   3 H  s                46     -0.486820  10 C  px        
+    21      0.481850   4 H  s                49      0.479637  11 H  s         
+     8      0.472047   1 C  py               17     -0.462725   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.942787D-01
+              MO Center=  1.3D-01, -1.1D-01,  1.1D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.315946  10 C  px               17     -1.048612   2 C  py        
+     8      0.892612   1 C  py               52     -0.791466  12 H  s         
+    16     -0.784715   2 C  px               24      0.771344   5 H  s         
+     9     -0.760328   1 C  pz                6     -0.715784   1 C  s         
+    35      0.706222   7 H  s                37     -0.701415   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042336D+00
+              MO Center= -6.1D-01,  1.7D-01, -3.9D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.732375   3 H  s                18      0.692860   2 C  pz        
+    39      0.642256   9 H  s                50     -0.617581  11 H  s         
+    19     -0.584838   3 H  s                38     -0.569357   9 H  s         
+    49      0.525077  11 H  s                21      0.512338   4 H  s         
+    22     -0.501787   4 H  s                33     -0.410045   6 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053252D+00
+              MO Center=  7.9D-01, -5.0D-01,  4.7D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.429703   6 C  py               35      1.284801   7 H  s         
+    37     -1.233390   8 H  s                31      0.865568   6 C  px        
+    46     -0.769488  10 C  px               28     -0.713304   6 C  py        
+    22      0.648135   4 H  s                 8     -0.580354   1 C  py        
+    33     -0.572395   6 C  pz               52      0.526074  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077897D+00
+              MO Center= -8.8D-01,  2.8D-01, -6.8D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.035116   9 H  s                20      1.021848   3 H  s         
+    50      0.869116  11 H  s                22     -0.847359   4 H  s         
+    38      0.655209   9 H  s                19     -0.625054   3 H  s         
+     9      0.570397   1 C  pz               48     -0.533362  10 C  pz        
+    49     -0.504641  11 H  s                21      0.494383   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.088247D+00
+              MO Center= -2.1D-01, -2.3D-01,  1.6D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.834772   5 H  s                51     -0.680074  12 H  s         
+    24     -0.650842   5 H  s                32     -0.617453   6 C  py        
+    31     -0.492371   6 C  px               17     -0.474412   2 C  py        
+    52      0.465807  12 H  s                46      0.459806  10 C  px        
+     7     -0.417711   1 C  px               16     -0.412154   2 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.111351D+00
+              MO Center=  4.1D-01, -6.8D-02,  1.1D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.936193  12 H  s                24      0.904563   5 H  s         
+    51     -0.809918  12 H  s                23     -0.683886   5 H  s         
+    31      0.673126   6 C  px               37     -0.662473   8 H  s         
+    35     -0.613409   7 H  s                27     -0.416096   6 C  px        
+    30      0.401958   6 C  s                 6     -0.389345   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.147120D+00
+              MO Center= -6.6D-01,  3.6D-01, -3.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.865706  12 H  s                47      0.810070  10 C  py        
+     8      0.788528   1 C  py               24      0.741603   5 H  s         
+    46      0.618578  10 C  px               45      0.583577  10 C  s         
+     6     -0.537233   1 C  s                50     -0.538777  11 H  s         
+    21     -0.506338   4 H  s                49      0.507471  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167390D+00
+              MO Center=  2.0D-01, -1.9D-01,  1.8D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.735759   2 C  px               30     -1.660689   6 C  s         
+    31      1.388086   6 C  px               17     -1.364007   2 C  py        
+    18      1.291199   2 C  pz               15      0.714985   2 C  s         
+    35     -0.711431   7 H  s                37     -0.704381   8 H  s         
+    45      0.692253  10 C  s                 6      0.685190   1 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.424747D+00
+              MO Center=  4.9D-01, -3.2D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.296455   6 C  s                26     -1.251127   6 C  s         
+    11     -0.929752   2 C  s                15      0.900627   2 C  s         
+    16     -0.812799   2 C  px               37     -0.620417   8 H  s         
+    35     -0.594787   7 H  s                41     -0.543511  10 C  s         
+     2     -0.538896   1 C  s                45      0.536148  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.510085D+00
+              MO Center=  6.4D-01, -4.2D-01,  3.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.079974   2 C  py               32     -2.219650   6 C  py        
+    16      2.194373   2 C  px               45     -1.460099  10 C  s         
+    31     -1.397339   6 C  px               18     -1.335235   2 C  pz        
+     6      1.323578   1 C  s                33      0.989334   6 C  pz        
+     7      0.844918   1 C  px               35     -0.778510   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.743256D+00
+              MO Center=  4.6D-01, -2.5D-01,  1.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.709222   6 C  s                 6     -1.997453   1 C  s         
+    45     -1.833292  10 C  s                15     -1.773864   2 C  s         
+    16     -1.764257   2 C  px               26     -1.305747   6 C  s         
+    41      0.966145  10 C  s                 2      0.929675   1 C  s         
+    31     -0.885917   6 C  px               11      0.711554   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.910136D+00
+              MO Center=  5.1D-02, -6.5D-02,  2.8D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.942025   2 C  s                45     -2.771266  10 C  s         
+     6     -2.581047   1 C  s                30     -2.187927   6 C  s         
+    11     -1.627930   2 C  s                41      0.983240  10 C  s         
+     2      0.915874   1 C  s                 7     -0.594472   1 C  px        
+    31      0.569253   6 C  px               52      0.493564  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034127D+00
+              MO Center= -5.5D-01,  1.3D-01, -2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.112635   1 C  s                45     -3.939541  10 C  s         
+    17      2.171425   2 C  py               16      1.602416   2 C  px        
+     2     -1.522329   1 C  s                41      1.463904  10 C  s         
+    18     -0.941662   2 C  pz               32     -0.856387   6 C  py        
+     7      0.757041   1 C  px               47      0.705628  10 C  py        
 
 
  center of mass
  --------------
- x =  -0.01441259 y =   0.07192439 z =   0.10844844
+ x =   0.16185754 y =  -0.23400051 z =   0.09586189
 
  moments of inertia (a.u.)
  ------------------
-         196.058323774030         -10.533982424648           7.384302479596
-         -10.533982424648         212.398706381809          18.882339546556
-           7.384302479596          18.882339546556         381.386248630753
+         214.546071201891         -22.252657362404         -23.169937257146
+         -22.252657362404         251.425924169860          78.363821781539
+         -23.169937257146          78.363821781539         342.001102185327
 
      Multipole analysis of the density
      ---------------------------------
@@ -128042,19 +219362,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.257085      0.370280      0.370280     -0.997645
-     1   0 1 0     -0.238498     -0.900791     -0.900791      1.563084
-     1   0 0 1     -0.055397     -1.523627     -1.523627      2.991857
+     1   1 0 0     -0.156624     -2.098758     -2.098758      4.040892
+     1   0 1 0      0.054685      3.512879      3.512879     -6.971073
+     1   0 0 1     -0.121138     -1.201803     -1.201803      2.282469
 
-     2   2 0 0    -19.268365    -74.162365    -74.162365    129.056365
-     2   1 1 0      0.740851     -3.587805     -3.587805      7.916461
-     2   1 0 1      0.174314      2.422262      2.422262     -4.670210
-     2   0 2 0    -20.398691    -68.572923    -68.572923    116.747154
-     2   0 1 1     -0.701376      5.657499      5.657499    -12.016374
-     2   0 0 2    -21.131785    -16.906681    -16.906681     12.681577
+     2   2 0 0    -19.089788    -71.301713    -71.301713    123.513638
+     2   1 1 0      0.259249     -6.847637     -6.847637     13.954522
+     2   1 0 1      0.138245     -7.024323     -7.024323     14.186890
+     2   0 2 0    -19.374716    -60.826492    -60.826492    102.278268
+     2   0 1 1     -0.778269     24.588263     24.588263    -49.954794
+     2   0 0 2    -20.448746    -31.780525    -31.780525     43.112304
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -128075,28 +219456,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.440214  -1.297207   0.305850    0.001688  -0.003753  -0.003189
-   2 C       0.018254   0.218627   0.291952    0.012881  -0.021444  -0.004938
-   3 H      -2.982105  -1.910812  -1.607418   -0.003429  -0.002049  -0.002628
-   4 H      -3.942727  -0.096477   1.038451    0.004191   0.000778  -0.001671
-   5 H      -2.269669  -3.000769   1.468984   -0.000290  -0.002306  -0.001761
-   6 C       2.365493  -1.267036   0.124767    0.003387  -0.005654   0.026429
-   7 H       2.394191  -3.132566   1.049015    0.003916  -0.003932   0.020141
-   8 H       4.113173  -0.200708   0.292339    0.001523  -0.000536  -0.002005
-   9 H       1.124178  -0.124406  -2.035228   -0.042178   0.057204  -0.011240
-  10 C       0.089633   2.758337  -0.207768    0.006988  -0.007905  -0.026904
-  11 H      -1.568173   3.892728   0.025120    0.007052  -0.006511   0.007628
-  12 H       1.934485   3.659765  -0.328209    0.004270  -0.003891   0.000138
+   1 C      -2.255984  -1.553778   0.367827   -0.000172   0.000374   0.000312
+   2 C       0.313411  -0.296793   0.234324   -0.000481   0.000267   0.001275
+   3 H      -2.875151  -2.040709  -1.552817    0.001113   0.000793  -0.000043
+   4 H      -3.678522  -0.264960   1.156307   -0.000857   0.000059  -0.000690
+   5 H      -2.211539  -3.279360   1.503439   -0.000189   0.000163  -0.000251
+   6 C       2.415896  -1.316125   1.183140   -0.000271  -0.000009   0.000508
+   7 H       2.435329  -3.121064   2.159175    0.001546  -0.000729  -0.000667
+   8 H       4.228131  -0.383572   0.948271   -0.000636   0.000135  -0.001287
+   9 H      -0.065445   1.722290  -3.254657    0.000486  -0.001493   0.000890
+  10 C       0.366858   2.143178  -1.268928   -0.000233  -0.000242   0.000607
+  11 H      -1.056409   3.492069  -0.594175    0.000202   0.000746  -0.000813
+  12 H       2.223409   3.045341  -1.181256   -0.000508  -0.000065   0.000158
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     5
- neb: final energy  -156.23182156440268     
+ neb: final energy  -156.37265912656449     
  neb: running bead                     6
 
                                  NWChem DFT Module
@@ -128106,6 +219487,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -128122,9 +219513,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -128153,7 +219544,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -128165,313 +219556,572 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    909.9
-   Time prior to 1st pass:    909.9
+   Time after variat. SCF:    143.4
+   Time prior to 1st pass:    143.4
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 171474
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.941D+05 #integrals = 8.825D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =    914388
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2297087319 -2.77D+02  1.48D-04  2.18D-05   910.4
- d= 0,ls=0.0,diis     2   -156.2297138886 -5.16D-06  4.07D-05  1.16D-06   910.7
- d= 0,ls=0.0,diis     3   -156.2297137760  1.13D-07  2.54D-05  2.23D-06   911.0
- d= 0,ls=0.0,diis     4   -156.2297140537 -2.78D-07  7.76D-06  1.41D-07   911.3
- d= 0,ls=0.0,diis     5   -156.2297140728 -1.91D-08  2.24D-06  9.54D-09   911.6
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2297140742 -1.42D-09  4.82D-07  5.10D-10   911.9
- d= 0,ls=0.0,diis     7   -156.2297140743 -7.55D-11  1.80D-07  2.12D-11   912.3
+ d= 0,ls=0.0,diis     1   -156.3728586273 -2.76D+02  3.33D-05  2.78D-06   143.4
+ d= 0,ls=0.0,diis     2   -156.3728592282 -6.01D-07  1.56D-05  2.26D-07   143.5
+ d= 0,ls=0.0,diis     3   -156.3728591962  3.21D-08  9.99D-06  4.85D-07   143.5
 
 
-         Total DFT energy =     -156.229714074270
-      One electron energy =     -446.288060472829
-           Coulomb energy =      194.296224189540
-    Exchange-Corr. energy =      -24.529262256037
- Nuclear repulsion energy =      120.291384465055
+         Total DFT energy =     -156.372859196176
+      One electron energy =     -444.593064543986
+           Coulomb energy =      193.562476552207
+    Exchange-Corr. energy =      -24.589227049091
+ Nuclear repulsion energy =      119.246955844694
 
- Numeric. integr. density =       31.999978915124
+ Numeric. integr. density =       31.999994286492
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009059D+01
-              MO Center=  1.3D+00, -6.8D-01,  2.1D-01, r^2= 2.9D-02
+ Vector    1  Occ=2.000000D+00  E=-1.013013D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.2D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985558   6 C  s         
+    10      0.985526   2 C  s                11      0.109952   2 C  s         
+    15     -0.094785   2 C  s                30      0.032911   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.435224D-01
-              MO Center=  1.1D-01,  8.4D-02, -4.1D-02, r^2= 1.5D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011315D+01
+              MO Center= -9.9D-01, -5.5D-01,  6.9D-02, r^2= 8.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.452514   2 C  s                45      0.184890  10 C  s         
-    10     -0.173743   2 C  s                 6      0.167456   1 C  s         
-    11      0.163898   2 C  s         
+     1      0.913465   1 C  s                40     -0.372395  10 C  s         
+     2      0.105112   1 C  s                 6     -0.090605   1 C  s         
+    41     -0.044593  10 C  s                45      0.042980  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.038173D-01
-              MO Center= -8.4D-01, -4.1D-01,  1.1D-01, r^2= 2.2D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011242D+01
+              MO Center= -3.3D-03,  8.5D-01, -5.5D-01, r^2= 8.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.574784   1 C  s                45     -0.200206  10 C  s         
-     1     -0.188680   1 C  s                 2      0.178842   1 C  s         
+    40      0.912998  10 C  s                 1      0.371294   1 C  s         
+    41      0.103285  10 C  s                45     -0.084013  10 C  s         
+     2      0.040275   1 C  s                 6     -0.028496   1 C  s         
+    10      0.025406   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.659399D-01
-              MO Center=  5.5D-01,  1.9D-01,  8.8D-02, r^2= 2.4D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010175D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.412130   6 C  s                45     -0.404129  10 C  s         
-    13     -0.176286   2 C  py               26      0.161356   6 C  s         
-    25     -0.157625   6 C  s         
+    25      0.985090   6 C  s                26      0.106425   6 C  s         
+    30     -0.080861   6 C  s                15      0.025129   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.310942D-01
-              MO Center=  3.3D-01,  3.7D-01,  4.2D-02, r^2= 3.6D+00
+ Vector    5  Occ=2.000000D+00  E=-8.028955D-01
+              MO Center=  1.1D-01, -1.3D-01,  5.8D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.460163   2 C  s                45     -0.328402  10 C  s         
-    30     -0.303323   6 C  s                43     -0.184373  10 C  py        
-     6     -0.163277   1 C  s         
+    15      0.333232   2 C  s                 6      0.240410   1 C  s         
+    45      0.239065  10 C  s                30      0.198483   6 C  s         
+    11      0.171581   2 C  s                10     -0.161968   2 C  s         
+    26      0.113206   6 C  s                25     -0.102543   6 C  s         
+    40     -0.100107  10 C  s                 1     -0.099588   1 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.764301D-01
-              MO Center= -2.1D-01, -2.2D-02, -1.7D-02, r^2= 3.0D+00
+ Vector    6  Occ=2.000000D+00  E=-6.900530D-01
+              MO Center= -5.1D-01,  3.7D-02, -1.8D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.187034   1 C  px               15      0.167568   2 C  s         
+     6      0.484046   1 C  s                45     -0.437549  10 C  s         
+     1     -0.158680   1 C  s                 2      0.150092   1 C  s         
+    40      0.143229  10 C  s                41     -0.135103  10 C  s         
+    13     -0.102879   2 C  py               23      0.096490   5 H  s         
+    12     -0.090310   2 C  px               19      0.089865   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.495769D-01
-              MO Center=  4.8D-02, -5.9D-02,  1.7D-01, r^2= 3.5D+00
+ Vector    7  Occ=2.000000D+00  E=-6.787213D-01
+              MO Center=  4.5D-01, -1.7D-01,  1.5D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.222021   1 C  py               27      0.199783   6 C  px        
-    30      0.184494   6 C  s                42     -0.163827  10 C  px        
-     8      0.157860   1 C  py        
+    30      0.416066   6 C  s                45     -0.328365  10 C  s         
+     6     -0.252312   1 C  s                26      0.172578   6 C  s         
+    25     -0.163670   6 C  s                12      0.156182   2 C  px        
+    40      0.107182  10 C  s                41     -0.102830  10 C  s         
+    34      0.095354   7 H  s                36      0.093930   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.321050D-01
-              MO Center= -5.3D-01, -3.8D-01,  6.6D-02, r^2= 2.9D+00
+ Vector    8  Occ=2.000000D+00  E=-5.207383D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.260937   1 C  pz                9      0.206466   1 C  pz        
-    28      0.176982   6 C  py               19     -0.156015   3 H  s         
+    15      0.463867   2 C  s                30     -0.282918   6 C  s         
+     6     -0.188185   1 C  s                45     -0.184530  10 C  s         
+    27     -0.178623   6 C  px                3      0.140501   1 C  px        
+    43     -0.139528  10 C  py               11      0.138760   2 C  s         
+    10     -0.134503   2 C  s                34     -0.127870   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.836755D-01
-              MO Center= -3.1D-01, -4.4D-01,  1.4D-01, r^2= 3.2D+00
+ Vector    9  Occ=2.000000D+00  E=-4.513679D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.189239   1 C  pz               27      0.180548   6 C  px        
-    23      0.177745   5 H  s                24      0.173541   5 H  s         
-    28     -0.167037   6 C  py               12     -0.164637   2 C  px        
-    43     -0.160872  10 C  py                9      0.154029   1 C  pz        
+    28      0.221287   6 C  py                3     -0.174540   1 C  px        
+    13      0.155130   2 C  py               34     -0.150577   7 H  s         
+    32      0.142780   6 C  py               36      0.136345   8 H  s         
+    12      0.128423   2 C  px               27      0.128833   6 C  px        
+    42      0.128382  10 C  px               35     -0.121025   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.761330D-01
-              MO Center=  1.6D-01,  8.4D-02,  1.4D-01, r^2= 4.1D+00
+ Vector   10  Occ=2.000000D+00  E=-4.438345D-01
+              MO Center=  1.4D-01, -2.0D-01,  1.2D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.230569  10 C  px               28      0.213737   6 C  py        
-     4     -0.189334   1 C  py               46     -0.173752  10 C  px        
-    32      0.158733   6 C  py        
+     4      0.198410   1 C  py               27      0.193051   6 C  px        
+    12     -0.181887   2 C  px               42     -0.180218  10 C  px        
+    23     -0.155584   5 H  s                51     -0.145089  12 H  s         
+     8      0.142235   1 C  py               46     -0.132567  10 C  px        
+    30      0.123868   6 C  s                43     -0.122226  10 C  py        
 
- Vector   14  Occ=2.000000D+00  E=-3.601737D-01
-              MO Center= -4.6D-02,  2.5D-01,  5.3D-02, r^2= 3.4D+00
+ Vector   11  Occ=2.000000D+00  E=-4.298800D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.1D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.224025   2 C  px                3      0.220937   1 C  px        
-    42      0.201594  10 C  px                7      0.176439   1 C  px        
-    27      0.172863   6 C  px               52      0.163116  12 H  s         
-    46      0.159710  10 C  px        
+     5      0.210361   1 C  pz               44      0.209309  10 C  pz        
+     9      0.154547   1 C  pz               48      0.154778  10 C  pz        
+    38     -0.142687   9 H  s                19     -0.141195   3 H  s         
+    14      0.134076   2 C  pz               21      0.133171   4 H  s         
+    39     -0.131437   9 H  s                 4      0.130475   1 C  py        
 
- Vector   15  Occ=2.000000D+00  E=-3.402420D-01
-              MO Center=  1.0D-02,  1.1D-01, -6.2D-02, r^2= 2.9D+00
+ Vector   12  Occ=2.000000D+00  E=-3.839836D-01
+              MO Center= -7.2D-01,  2.4D-01, -4.2D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.254470   2 C  py               43     -0.197288  10 C  py        
-    39     -0.191603   9 H  s                17      0.188928   2 C  py        
-    44      0.173768  10 C  pz        
+     5      0.241630   1 C  pz               44     -0.232319  10 C  pz        
+     9      0.193346   1 C  pz               48     -0.185186  10 C  pz        
+    38      0.171933   9 H  s                19     -0.167474   3 H  s         
+    39      0.156622   9 H  s                21      0.154388   4 H  s         
+    20     -0.152054   3 H  s                43     -0.151509  10 C  py        
 
- Vector   16  Occ=2.000000D+00  E=-1.741750D-01
-              MO Center=  6.5D-01,  2.3D-01, -1.1D-01, r^2= 2.6D+00
+ Vector   13  Occ=2.000000D+00  E=-3.693102D-01
+              MO Center=  5.6D-02, -5.8D-02,  4.8D-02, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.424351   6 C  pz               48     -0.399643  10 C  pz        
-    29      0.329455   6 C  pz               44     -0.309877  10 C  pz        
-    18      0.209265   2 C  pz               45      0.174243  10 C  s         
-    39      0.168204   9 H  s                14      0.152172   2 C  pz        
+    42      0.248621  10 C  px                4      0.196709   1 C  py        
+    46      0.195727  10 C  px               51      0.175186  12 H  s         
+    23     -0.170907   5 H  s                52      0.165077  12 H  s         
+    24     -0.161797   5 H  s                 8      0.154791   1 C  py        
+    28     -0.154768   6 C  py                5     -0.123904   1 C  pz        
 
- Vector   17  Occ=0.000000D+00  E= 2.127422D-02
-              MO Center=  4.4D-01,  6.1D-02, -4.5D-02, r^2= 2.9D+00
+ Vector   14  Occ=2.000000D+00  E=-3.653234D-01
+              MO Center= -9.3D-02, -2.6D-02, -1.9D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.571537   2 C  pz               33     -0.539805   6 C  pz        
-    45      0.458562  10 C  s                48     -0.397047  10 C  pz        
-    14      0.320770   2 C  pz               30      0.301127   6 C  s         
-    29     -0.295792   6 C  pz               20      0.267911   3 H  s         
-    44     -0.227323  10 C  pz               50     -0.200686  11 H  s         
+    12      0.230522   2 C  px               27     -0.208855   6 C  px        
+     3     -0.204529   1 C  px               42     -0.177763  10 C  px        
+     7     -0.157579   1 C  px               46     -0.152372  10 C  px        
+    16      0.144900   2 C  px               50      0.120099  11 H  s         
+    22      0.115209   4 H  s                31     -0.115225   6 C  px        
 
- Vector   18  Occ=0.000000D+00  E= 3.334394D-02
-              MO Center=  1.2D-01,  2.9D-01, -7.9D-01, r^2= 2.5D+00
+ Vector   15  Occ=2.000000D+00  E=-3.339510D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.223253   9 H  s                18      0.528301   2 C  pz        
-    45     -0.489999  10 C  s                20      0.444578   3 H  s         
-    48      0.344953  10 C  pz                6     -0.319352   1 C  s         
-    15     -0.312819   2 C  s                14      0.240191   2 C  pz        
-    38      0.231407   9 H  s                50      0.193100  11 H  s         
+    13      0.227892   2 C  py               43     -0.216260  10 C  py        
+     3     -0.201831   1 C  px               47     -0.168852  10 C  py        
+    12      0.156238   2 C  px               17      0.156948   2 C  py        
+     7     -0.154856   1 C  px                4     -0.153907   1 C  py        
+    35      0.153365   7 H  s                37     -0.153711   8 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.284808D-01
-              MO Center= -3.5D-01, -1.4D-01,  2.8D-01, r^2= 6.0D+00
+ Vector   16  Occ=2.000000D+00  E=-2.415166D-01
+              MO Center=  5.9D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.387132   1 C  s                24     -0.860896   5 H  s         
-    22     -0.852861   4 H  s                37     -0.648530   8 H  s         
-    52     -0.646098  12 H  s                30      0.594459   6 C  s         
-    45      0.547484  10 C  s                47      0.531792  10 C  py        
-    35     -0.487816   7 H  s                50     -0.485793  11 H  s         
+    33      0.330123   6 C  pz               29      0.304060   6 C  pz        
+    18      0.269707   2 C  pz               14      0.262924   2 C  pz        
+    32      0.180105   6 C  py               28      0.167377   6 C  py        
+    13      0.155834   2 C  py               17      0.152789   2 C  py        
+    39      0.128745   9 H  s                20      0.127776   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.612900D-01
-              MO Center= -5.6D-01,  5.7D-01,  1.3D-01, r^2= 5.1D+00
+ Vector   17  Occ=0.000000D+00  E= 3.531453D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.089670  11 H  s                46      0.862428  10 C  px        
-    52     -0.795372  12 H  s                22      0.766163   4 H  s         
-     7      0.700437   1 C  px               24     -0.695123   5 H  s         
-     6      0.580402   1 C  s                 8     -0.429165   1 C  py        
-    15     -0.427808   2 C  s                37     -0.327349   8 H  s         
+    33     -0.553877   6 C  pz               18      0.520189   2 C  pz        
+    14      0.319942   2 C  pz               17      0.312432   2 C  py        
+    32     -0.306831   6 C  py               29     -0.295372   6 C  pz        
+    39      0.292447   9 H  s                20      0.287195   3 H  s         
+    22     -0.236533   4 H  s                50     -0.224361  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.644222D-01
-              MO Center= -2.7D-01, -6.3D-01,  4.0D-01, r^2= 5.0D+00
+ Vector   18  Occ=0.000000D+00  E= 1.199173D-01
+              MO Center= -2.0D-01,  4.5D-02, -1.2D-01, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.921395   1 C  py               24      0.916720   5 H  s         
-    22     -0.898202   4 H  s                35      0.895371   7 H  s         
-    37     -0.739591   8 H  s                32      0.673178   6 C  py        
-     6      0.513227   1 C  s                45     -0.388930  10 C  s         
-    15     -0.342433   2 C  s                50      0.297844  11 H  s         
+     6      1.250387   1 C  s                45      1.228299  10 C  s         
+    52     -0.693984  12 H  s                24     -0.672125   5 H  s         
+    30      0.655060   6 C  s                22     -0.647303   4 H  s         
+    50     -0.635413  11 H  s                20     -0.627224   3 H  s         
+    39     -0.612109   9 H  s                37     -0.543018   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.766218D-01
-              MO Center= -2.9D-01, -1.4D-01, -1.8D-01, r^2= 6.3D+00
+ Vector   19  Occ=0.000000D+00  E= 1.582719D-01
+              MO Center= -1.2D-01,  2.3D-01, -1.6D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.628356   1 C  s                20     -1.156152   3 H  s         
-    37      0.802062   8 H  s                45     -0.767031  10 C  s         
-    52      0.741065  12 H  s                30     -0.718466   6 C  s         
-    22     -0.629063   4 H  s                24     -0.547627   5 H  s         
-    31     -0.450125   6 C  px               50      0.419717  11 H  s         
+    52     -0.851212  12 H  s                46      0.814832  10 C  px        
+    24     -0.724277   5 H  s                50      0.705456  11 H  s         
+    22      0.664743   4 H  s                39      0.647512   9 H  s         
+    37     -0.578486   8 H  s                20      0.562622   3 H  s         
+     8     -0.490724   1 C  py                7      0.448929   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 1.990887D-01
-              MO Center=  2.6D-01,  7.2D-01,  2.3D-02, r^2= 5.9D+00
+ Vector   20  Occ=0.000000D+00  E= 1.664315D-01
+              MO Center=  4.7D-01, -5.7D-01,  4.0D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.726143  10 C  s                52     -1.008127  12 H  s         
-    30     -0.999697   6 C  s                50     -0.967441  11 H  s         
-    35      0.699894   7 H  s                37      0.660936   8 H  s         
-    15     -0.635826   2 C  s                20     -0.600476   3 H  s         
-     9     -0.554456   1 C  pz               17     -0.399955   2 C  py        
+    35      1.041469   7 H  s                37     -0.859480   8 H  s         
+    32      0.671061   6 C  py               24      0.601902   5 H  s         
+     6      0.559844   1 C  s                45     -0.559449  10 C  s         
+     8      0.543150   1 C  py               22     -0.445180   4 H  s         
+    20     -0.428393   3 H  s                50      0.381629  11 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.057838D-01
-              MO Center= -3.4D-01, -8.6D-01,  2.3D-02, r^2= 5.2D+00
+ Vector   21  Occ=0.000000D+00  E= 1.834766D-01
+              MO Center= -6.0D-01,  6.1D-02, -2.9D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.382947   6 C  s                20     -1.183157   3 H  s         
-     9     -1.089320   1 C  pz               35     -0.860085   7 H  s         
-    24      0.775354   5 H  s                22      0.661474   4 H  s         
-    37     -0.658150   8 H  s                15     -0.480625   2 C  s         
-    18      0.393528   2 C  pz               39      0.392561   9 H  s         
+     6      1.682590   1 C  s                45     -1.573522  10 C  s         
+    24     -0.896473   5 H  s                20     -0.796507   3 H  s         
+    39      0.789599   9 H  s                52      0.751159  12 H  s         
+    50      0.706326  11 H  s                22     -0.695045   4 H  s         
+     7     -0.292287   1 C  px               37      0.289734   8 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.401215D-01
-              MO Center= -1.8D-01, -2.3D-01,  2.0D-01, r^2= 4.3D+00
+ Vector   22  Occ=0.000000D+00  E= 1.914368D-01
+              MO Center=  6.0D-01, -3.5D-01,  7.3D-02, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.530948   2 C  s                 6     -0.977603   1 C  s         
-    35      0.892481   7 H  s                47      0.862546  10 C  py        
-     8     -0.797716   1 C  py               45     -0.798895  10 C  s         
-    30     -0.769421   6 C  s                 7     -0.647727   1 C  px        
-    31      0.617793   6 C  px               22      0.542080   4 H  s         
+    30      1.492962   6 C  s                35     -0.904346   7 H  s         
+    37     -0.901317   8 H  s                45     -0.815282  10 C  s         
+    39      0.715094   9 H  s                52      0.609476  12 H  s         
+    24      0.566957   5 H  s                 6     -0.548422   1 C  s         
+    20      0.514268   3 H  s                22     -0.475667   4 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.443324D-01
-              MO Center=  1.7D-02,  3.2D-01,  2.0D-01, r^2= 5.9D+00
+ Vector   23  Occ=0.000000D+00  E= 1.993881D-01
+              MO Center= -4.1D-01, -1.5D-01,  5.4D-02, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.197883   2 C  s                46      1.035254  10 C  px        
-    50      1.026871  11 H  s                52     -1.008966  12 H  s         
-     7     -0.855660   1 C  px               24      0.775898   5 H  s         
-    35     -0.704156   7 H  s                37      0.702156   8 H  s         
-     6     -0.673899   1 C  s                32     -0.662741   6 C  py        
+    30      1.053681   6 C  s                20     -0.903413   3 H  s         
+    22      0.880743   4 H  s                 9     -0.866383   1 C  pz        
+    50      0.723028  11 H  s                35     -0.667519   7 H  s         
+    48     -0.597695  10 C  pz               39     -0.571108   9 H  s         
+    37     -0.529529   8 H  s                45     -0.475809  10 C  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.442569D-01
-              MO Center=  2.9D-01,  2.2D-01,  6.6D-02, r^2= 4.5D+00
+ Vector   24  Occ=0.000000D+00  E= 2.044006D-01
+              MO Center= -7.8D-01,  5.1D-01, -5.4D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.727666   2 C  py               16      1.538146   2 C  px        
-    47      1.484577  10 C  py               32     -1.432785   6 C  py        
-    45     -1.354639  10 C  s                 7      1.136528   1 C  px        
-    15      1.114686   2 C  s                37      1.008141   8 H  s         
-    35     -0.995360   7 H  s                 6      0.938811   1 C  s         
+    50     -1.083069  11 H  s                39      1.049360   9 H  s         
+    20     -0.910436   3 H  s                22      0.882703   4 H  s         
+    48      0.829201  10 C  pz                9     -0.717780   1 C  pz        
+    47      0.571316  10 C  py                8     -0.414721   1 C  py        
+    44      0.212794  10 C  pz               46     -0.199868  10 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 3.945315D-01
-              MO Center=  8.3D-01, -3.1D-01,  1.6D-01, r^2= 3.6D+00
+ Vector   25  Occ=0.000000D+00  E= 2.351022D-01
+              MO Center=  2.6D-01, -6.7D-02,  1.1D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.399385   6 C  s                16      2.240524   2 C  px        
-    31      2.188349   6 C  px               17     -1.763286   2 C  py        
-    15      1.514788   2 C  s                32     -0.983138   6 C  py        
-    47     -0.857713  10 C  py                8      0.825829   1 C  py        
-    46     -0.805126  10 C  px               52      0.749017  12 H  s         
+    52     -1.087993  12 H  s                24      1.009903   5 H  s         
+    46      0.878359  10 C  px               37      0.771997   8 H  s         
+    35     -0.697193   7 H  s                 8      0.621261   1 C  py        
+    22     -0.584589   4 H  s                50      0.528975  11 H  s         
+     7     -0.494407   1 C  px               32     -0.475109   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.447165D-01
-              MO Center= -4.4D-01,  8.2D-02, -5.3D-02, r^2= 3.5D+00
+ Vector   26  Occ=0.000000D+00  E= 2.491646D-01
+              MO Center= -2.5D-01, -1.2D-03, -1.0D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.623363   1 C  py               46     -0.535627  10 C  px        
-     4     -0.483350   1 C  py               42      0.403023  10 C  px        
-    31      0.396770   6 C  px               23      0.368432   5 H  s         
-    27     -0.362577   6 C  px                9     -0.353721   1 C  pz        
-    39      0.319934   9 H  s                49     -0.280243  11 H  s         
+    15      2.844320   2 C  s                 6     -1.134825   1 C  s         
+    45     -1.043714  10 C  s                 7     -0.937538   1 C  px        
+    47      0.912478  10 C  py               30     -0.690949   6 C  s         
+    16     -0.601433   2 C  px                8     -0.576990   1 C  py        
+    48     -0.515205  10 C  pz               18     -0.331326   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.447881D-01
+              MO Center=  2.7D-01, -1.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.797057   2 C  py                7      1.296600   1 C  px        
+    16      1.264453   2 C  px               32     -1.149788   6 C  py        
+    37      1.121645   8 H  s                 6      1.115935   1 C  s         
+    45     -1.108075  10 C  s                47      1.111674  10 C  py        
+    35     -1.086447   7 H  s                18     -0.797522   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.350620D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.862459   6 C  s                16     -2.579689   2 C  px        
+    31     -2.393745   6 C  px               15     -2.324722   2 C  s         
+    17      1.199205   2 C  py               18     -1.205190   2 C  pz        
+    32      1.178488   6 C  py               33     -1.093345   6 C  pz        
+     8     -0.849936   1 C  py               46      0.811377  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.492428D-01
+              MO Center= -3.7D-01,  7.7D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.611631  10 C  px                8      0.565895   1 C  py        
+    42      0.464357  10 C  px                4     -0.443395   1 C  py        
+     9     -0.374101   1 C  pz               23      0.369916   5 H  s         
+    51      0.354833  12 H  s                27     -0.310979   6 C  px        
+     5      0.272725   1 C  pz               47     -0.273564  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.913885D-01
+              MO Center= -1.7D-01, -3.2D-01,  8.6D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.982824   1 C  px                3     -0.634054   1 C  px        
+    32     -0.612483   6 C  py               47      0.522611  10 C  py        
+    46     -0.441031  10 C  px               16      0.436169   2 C  px        
+    31     -0.411627   6 C  px               48     -0.383934  10 C  pz        
+    43     -0.347190  10 C  py               34     -0.312458   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.010113D-01
+              MO Center=  3.1D-01, -1.9D-01,  8.9D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.622646  10 C  py               29     -0.578450   6 C  pz        
+     9      0.552112   1 C  pz               33      0.483476   6 C  pz        
+    14     -0.421648   2 C  pz               16     -0.365338   2 C  px        
+    43     -0.355981  10 C  py                7     -0.316524   1 C  px        
+    48      0.286127  10 C  pz               13     -0.282344   2 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.110123D-01
+              MO Center=  8.1D-02,  1.9D-01, -6.7D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.780524  10 C  py               16      0.767942   2 C  px        
+    15     -0.691092   2 C  s                48      0.662582  10 C  pz        
+     8      0.608438   1 C  py                7      0.579876   1 C  px        
+    43      0.518948  10 C  py               18      0.462176   2 C  pz        
+    30     -0.462810   6 C  s                44     -0.445110  10 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.677634D-01
+              MO Center= -3.8D-01,  9.2D-02, -1.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.882331  10 C  pz                9      0.874518   1 C  pz        
+     8      0.549580   1 C  py               44      0.528863  10 C  pz        
+     5     -0.511049   1 C  pz               47     -0.494479  10 C  py        
+    19      0.338893   3 H  s                38     -0.339276   9 H  s         
+     4     -0.332082   1 C  py               21     -0.307622   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.119354D-01
+              MO Center=  7.1D-01, -3.9D-01,  3.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.820276   6 C  pz               29     -0.718231   6 C  pz        
+    32      0.495327   6 C  py               28     -0.437668   6 C  py        
+    18     -0.385004   2 C  pz               14      0.377015   2 C  pz        
+    17     -0.357230   2 C  py               16      0.274344   2 C  px        
+    48     -0.263709  10 C  pz               13      0.257481   2 C  py        
+
+ Vector   35  Occ=0.000000D+00  E= 8.406026D-01
+              MO Center=  8.2D-02, -1.8D-01,  9.0D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.037675   2 C  py               47      0.794217  10 C  py        
+     7      0.649916   1 C  px               13     -0.643860   2 C  py        
+    16      0.593137   2 C  px               48     -0.485028  10 C  pz        
+     8      0.469637   1 C  py               18     -0.447845   2 C  pz        
+    34      0.420492   7 H  s                23      0.385348   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.500265D-01
+              MO Center=  1.2D+00, -6.4D-01,  5.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.672424   8 H  s                31      0.651619   6 C  px        
+    34     -0.550656   7 H  s                 7      0.546401   1 C  px        
+    12     -0.507594   2 C  px               30      0.495682   6 C  s         
+    27     -0.465458   6 C  px               46      0.343764  10 C  px        
+    16      0.312221   2 C  px               33      0.309384   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.982559D-01
+              MO Center= -8.1D-02,  6.5D-03,  4.5D-03, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.556539   2 C  px               18      1.341325   2 C  pz        
+    30     -1.313554   6 C  s                 9     -0.980192   1 C  pz        
+    46     -0.949248  10 C  px                6      0.760156   1 C  s         
+    45      0.737066  10 C  s                48     -0.637518  10 C  pz        
+     8      0.565064   1 C  py               24      0.555934   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.327651D-01
+              MO Center= -1.4D-01, -1.4D-02, -1.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.048261   1 C  py               48      1.044134  10 C  pz        
+    16      0.977123   2 C  px               17     -0.962035   2 C  py        
+     9      0.900716   1 C  pz               18     -0.805083   2 C  pz        
+    46     -0.760919  10 C  px               47      0.720910  10 C  py        
+    50     -0.675206  11 H  s                22     -0.667405   4 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.726498D-01
+              MO Center= -5.6D-01,  1.7D-01, -3.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.963790   2 C  px               30     -0.778445   6 C  s         
+    18      0.536801   2 C  pz               38      0.499550   9 H  s         
+    19      0.494287   3 H  s                46     -0.490727  10 C  px        
+    21      0.483386   4 H  s                49      0.483391  11 H  s         
+     8      0.465573   1 C  py               17     -0.461946   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.940472D-01
+              MO Center=  1.2D-01, -1.2D-01,  1.9D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.314834  10 C  px               17     -1.049820   2 C  py        
+     8      0.908105   1 C  py               52     -0.782342  12 H  s         
+    16     -0.771690   2 C  px               24      0.773026   5 H  s         
+     9     -0.747203   1 C  pz                6     -0.710846   1 C  s         
+    35      0.705959   7 H  s                37     -0.701370   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042656D+00
+              MO Center= -6.6D-01,  2.0D-01, -4.0D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.720699   3 H  s                18      0.691565   2 C  pz        
+    39      0.646186   9 H  s                50     -0.625605  11 H  s         
+    19     -0.583852   3 H  s                38     -0.572762   9 H  s         
+    22     -0.539531   4 H  s                49      0.534686  11 H  s         
+    21      0.527562   4 H  s                33     -0.389146   6 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053073D+00
+              MO Center=  8.4D-01, -5.2D-01,  4.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.444464   6 C  py               35      1.299032   7 H  s         
+    37     -1.255861   8 H  s                31      0.893673   6 C  px        
+    46     -0.766478  10 C  px               28     -0.720297   6 C  py        
+    22      0.598416   4 H  s                33     -0.592008   6 C  pz        
+     8     -0.576743   1 C  py               24     -0.509957   5 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077625D+00
+              MO Center= -9.2D-01,  3.0D-01, -6.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.017063   3 H  s                39     -1.021619   9 H  s         
+    50      0.890445  11 H  s                22     -0.873966   4 H  s         
+    38      0.641796   9 H  s                19     -0.622435   3 H  s         
+     9      0.578377   1 C  pz               48     -0.546875  10 C  pz        
+    49     -0.522461  11 H  s                21      0.514861   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.087686D+00
+              MO Center= -1.7D-01, -2.0D-01,  1.3D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.824283   5 H  s                51     -0.704995  12 H  s         
+    24     -0.642504   5 H  s                32     -0.605184   6 C  py        
+    52      0.500673  12 H  s                17     -0.484669   2 C  py        
+    31     -0.472453   6 C  px               46      0.450340  10 C  px        
+     7     -0.410064   1 C  px               16     -0.410949   2 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110769D+00
+              MO Center=  3.9D-01, -1.0D-01,  1.1D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.943477  12 H  s                24      0.912923   5 H  s         
+    51     -0.802004  12 H  s                23     -0.701921   5 H  s         
+    31      0.678663   6 C  px               37     -0.663269   8 H  s         
+    35     -0.607229   7 H  s                27     -0.417410   6 C  px        
+    30      0.392070   6 C  s                 6     -0.372221   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.146623D+00
+              MO Center= -6.7D-01,  3.4D-01, -3.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.859419  12 H  s                 8      0.799051   1 C  py        
+    47      0.786927  10 C  py               24      0.751695   5 H  s         
+    46      0.629379  10 C  px               45      0.587237  10 C  s         
+     6     -0.538867   1 C  s                50     -0.521077  11 H  s         
+    21     -0.506038   4 H  s                49      0.502268  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167467D+00
+              MO Center=  2.2D-01, -1.9D-01,  1.7D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.739109   2 C  px               30     -1.660575   6 C  s         
+    31      1.389224   6 C  px               17     -1.355098   2 C  py        
+    18      1.307583   2 C  pz               15      0.717409   2 C  s         
+    35     -0.714225   7 H  s                37     -0.711758   8 H  s         
+     6      0.690672   1 C  s                45      0.687080  10 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.424204D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.293638   6 C  s                26     -1.249662   6 C  s         
+    11     -0.930703   2 C  s                15      0.902703   2 C  s         
+    16     -0.809380   2 C  px               37     -0.618122   8 H  s         
+    35     -0.595934   7 H  s                41     -0.543651  10 C  s         
+     2     -0.539061   1 C  s                45      0.530956  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.510840D+00
+              MO Center=  6.4D-01, -4.2D-01,  3.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.082561   2 C  py               32     -2.210940   6 C  py        
+    16      2.189790   2 C  px               45     -1.439201  10 C  s         
+    31     -1.408916   6 C  px               18     -1.341056   2 C  pz        
+     6      1.330069   1 C  s                33      0.985706   6 C  pz        
+     7      0.852535   1 C  px               35     -0.771138   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742361D+00
+              MO Center=  4.5D-01, -2.6D-01,  1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.716255   6 C  s                 6     -1.976942   1 C  s         
+    45     -1.846810  10 C  s                15     -1.778972   2 C  s         
+    16     -1.745715   2 C  px               26     -1.308130   6 C  s         
+    41      0.963499  10 C  s                 2      0.928526   1 C  s         
+    31     -0.898173   6 C  px               11      0.713175   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.910904D+00
+              MO Center=  4.7D-02, -7.4D-02,  2.5D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.938012   2 C  s                45     -2.751375  10 C  s         
+     6     -2.606256   1 C  s                30     -2.185319   6 C  s         
+    11     -1.625925   2 C  s                41      0.976764  10 C  s         
+     2      0.927414   1 C  s                 7     -0.598403   1 C  px        
+    31      0.570544   6 C  px               52      0.496740  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034486D+00
+              MO Center= -5.4D-01,  1.4D-01, -2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.103090   1 C  s                45     -3.961914  10 C  s         
+    17      2.187346   2 C  py               16      1.603397   2 C  px        
+     2     -1.516368   1 C  s                41      1.468306  10 C  s         
+    18     -0.953177   2 C  pz               32     -0.865161   6 C  py        
+     7      0.757614   1 C  px               47      0.706957  10 C  py        
 
 
  center of mass
  --------------
- x =   0.02138611 y =   0.00993536 z =   0.11755810
+ x =   0.16225011 y =  -0.23552384 z =   0.09053873
 
  moments of inertia (a.u.)
  ------------------
-         196.429987397061         -11.869069521341          -1.199408277726
-         -11.869069521341         216.752804944459          33.576497768744
-          -1.199408277726          33.576497768744         377.158862273057
+         215.111897937629         -22.275836828467         -23.377613028641
+         -22.275836828467         251.480187497860          78.662718026747
+         -23.377613028641          78.662718026747         341.936089782095
 
      Multipole analysis of the density
      ---------------------------------
@@ -128480,19 +220130,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.332983     -0.089546     -0.089546     -0.153891
-     1   0 1 0     -0.118493     -0.111814     -0.111814      0.105136
-     1   0 0 1     -0.078005     -1.643577     -1.643577      3.209149
+     1   1 0 0     -0.157773     -2.100751     -2.100751      4.043728
+     1   0 1 0      0.059340      3.530888      3.530888     -7.002435
+     1   0 0 1     -0.113399     -1.130643     -1.130643      2.147888
 
-     2   2 0 0    -19.312582    -74.013619    -74.013619    128.714657
-     2   1 1 0      0.684516     -4.088521     -4.088521      8.861558
-     2   1 0 1     -0.431659     -0.308877     -0.308877      0.186096
-     2   0 2 0    -20.071887    -67.332813    -67.332813    114.593739
-     2   0 1 1      0.315613     10.359325     10.359325    -20.403037
-     2   0 0 2    -21.438648    -18.335537    -18.335537     15.232426
+     2   2 0 0    -19.094600    -71.212031    -71.212031    123.329461
+     2   1 1 0      0.261904     -6.852936     -6.852936     13.967776
+     2   1 0 1      0.156023     -7.081911     -7.081911     14.319844
+     2   0 2 0    -19.382185    -60.909480    -60.909480    102.436775
+     2   0 1 1     -0.791192     24.668746     24.668746    -50.128684
+     2   0 0 2    -20.431394    -31.881435    -31.881435     43.331477
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -128513,28 +220224,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.427638  -1.319093   0.308685   -0.001866   0.002454  -0.003935
-   2 C       0.137888   0.009425   0.317032   -0.010771   0.019939  -0.009937
-   3 H      -2.989638  -1.898040  -1.608933   -0.003034  -0.002353  -0.002486
-   4 H      -3.919452  -0.082944   1.036329   -0.001859   0.000385  -0.002178
-   5 H      -2.293265  -3.012591   1.471044    0.002858   0.002609  -0.001937
-   6 C       2.380564  -1.291189   0.404546    0.000148   0.003702  -0.028198
-   7 H       2.440398  -3.187085   1.108448   -0.002452   0.010442   0.005210
-   8 H       4.119913  -0.203559   0.258871   -0.001169   0.005477  -0.001316
-   9 H       0.735523   0.556999  -2.135781    0.026853  -0.063168   0.006764
-  10 C       0.136641   2.676623  -0.466459   -0.005999   0.010839   0.022792
-  11 H      -1.541122   3.814835  -0.009938   -0.003246   0.008881   0.017468
-  12 H       1.929016   3.662920  -0.293713    0.000537   0.000793  -0.002247
+   1 C      -2.253035  -1.557773   0.364568   -0.000150   0.000300   0.000348
+   2 C       0.316809  -0.302998   0.217614   -0.000416   0.000141   0.001101
+   3 H      -2.897026  -2.025378  -1.552313    0.001070   0.000783   0.000001
+   4 H      -3.661408  -0.272069   1.183433   -0.000715   0.000111  -0.000574
+   5 H      -2.199470  -3.293257   1.485044   -0.000193   0.000093  -0.000189
+   6 C       2.415261  -1.315586   1.183599   -0.000247  -0.000036   0.000674
+   7 H       2.427661  -3.115483   2.170157    0.001524  -0.000849  -0.000489
+   8 H       4.229336  -0.383144   0.962146   -0.000525   0.000099  -0.001021
+   9 H      -0.119986   1.756634  -3.257871    0.000253  -0.000733   0.000447
+  10 C       0.364363   2.143802  -1.276764   -0.000249  -0.000285   0.000387
+  11 H      -1.028244   3.501435  -0.556293    0.000144   0.000582  -0.000875
+  12 H       2.232474   3.024154  -1.220516   -0.000496  -0.000207   0.000189
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     6
- neb: final energy  -156.22971407426996     
+ neb: final energy  -156.37285919617625     
  neb: running bead                     7
 
                                  NWChem DFT Module
@@ -128544,6 +220255,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -128560,9 +220281,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -128591,7 +220312,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -128603,313 +220324,572 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    912.9
-   Time prior to 1st pass:    912.9
+   Time after variat. SCF:    143.8
+   Time prior to 1st pass:    143.8
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214184
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.943D+05 #integrals = 8.850D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1142228
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3215367312 -2.77D+02  1.17D-04  2.39D-05   913.6
- d= 0,ls=0.0,diis     2   -156.3215416562 -4.93D-06  4.21D-05  1.56D-06   913.9
- d= 0,ls=0.0,diis     3   -156.3215415966  5.97D-08  2.26D-05  2.23D-06   914.2
- d= 0,ls=0.0,diis     4   -156.3215418824 -2.86D-07  4.41D-06  7.92D-08   914.5
- d= 0,ls=0.0,diis     5   -156.3215418920 -9.67D-09  1.23D-06  3.64D-09   914.8
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3215418926 -5.32D-10  2.37D-07  8.71D-11   915.1
- d= 0,ls=0.0,diis     7   -156.3215418926 -1.48D-11  8.17D-08  5.76D-12   915.4
+ d= 0,ls=0.0,diis     1   -156.3730156667 -2.76D+02  2.66D-05  1.72D-06   143.8
+ d= 0,ls=0.0,diis     2   -156.3730160307 -3.64D-07  1.35D-05  1.85D-07   143.9
+ d= 0,ls=0.0,diis     3   -156.3730160098  2.09D-08  8.58D-06  3.51D-07   143.9
 
 
-         Total DFT energy =     -156.321541892584
-      One electron energy =     -446.955641306248
-           Coulomb energy =      194.725615671500
-    Exchange-Corr. energy =      -24.586830833520
- Nuclear repulsion energy =      120.495314575684
+         Total DFT energy =     -156.373016009785
+      One electron energy =     -444.587769297640
+           Coulomb energy =      193.559715103228
+    Exchange-Corr. energy =      -24.589225592309
+ Nuclear repulsion energy =      119.244263776936
 
- Numeric. integr. density =       32.000020958714
+ Numeric. integr. density =       31.999994981782
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009344D+01
-              MO Center=  1.3D+00, -6.7D-01,  3.0D-01, r^2= 2.9D-02
+ Vector    1  Occ=2.000000D+00  E=-1.013010D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.1D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985409   6 C  s         
+    10      0.985522   2 C  s                11      0.109947   2 C  s         
+    15     -0.094794   2 C  s                30      0.032957   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.217446D-01
-              MO Center=  8.8D-02,  9.0D-02,  1.4D-02, r^2= 1.6D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011311D+01
+              MO Center= -9.4D-01, -4.7D-01,  3.1D-02, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.371322   2 C  s                45      0.254664  10 C  s         
-     6      0.192141   1 C  s                10     -0.163885   2 C  s         
-    11      0.162772   2 C  s                30      0.160320   6 C  s         
+     1      0.890901   1 C  s                40     -0.423647  10 C  s         
+     2      0.102649   1 C  s                 6     -0.088832   1 C  s         
+    41     -0.050384  10 C  s                45      0.047693  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.959149D-01
-              MO Center= -7.9D-01, -2.7D-01,  6.8D-02, r^2= 2.4D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011245D+01
+              MO Center= -6.1D-02,  7.7D-01, -5.2D-01, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.559360   1 C  s                45     -0.300186  10 C  s         
-     1     -0.182907   1 C  s                 2      0.172908   1 C  s         
+    40      0.890374  10 C  s                 1      0.422570   1 C  s         
+    41      0.100594  10 C  s                45     -0.081527  10 C  s         
+     2      0.046181   1 C  s                 6     -0.033541   1 C  s         
+    10      0.026161   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.733191D-01
-              MO Center=  5.7D-01,  9.4D-02,  7.7D-02, r^2= 2.5D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010176D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.423300   6 C  s                45     -0.400254  10 C  s         
-    26      0.170641   6 C  s                25     -0.164097   6 C  s         
+    25      0.985089   6 C  s                26      0.106426   6 C  s         
+    30     -0.080890   6 C  s                15      0.025147   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.182984D-01
-              MO Center=  3.3D-01,  8.8D-02,  9.7D-02, r^2= 3.7D+00
+ Vector    5  Occ=2.000000D+00  E=-8.028784D-01
+              MO Center=  1.1D-01, -1.4D-01,  5.7D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.476929   2 C  s                30     -0.284678   6 C  s         
-    45     -0.248467  10 C  s                 6     -0.181450   1 C  s         
-    43     -0.180797  10 C  py               27     -0.169258   6 C  px        
+    15      0.333061   2 C  s                 6      0.240268   1 C  s         
+    45      0.239118  10 C  s                30      0.198701   6 C  s         
+    11      0.171649   2 C  s                10     -0.161989   2 C  s         
+    26      0.113291   6 C  s                25     -0.102628   6 C  s         
+     1     -0.099604   1 C  s                40     -0.100010  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.655335D-01
-              MO Center= -5.7D-02,  2.9D-01, -6.5D-02, r^2= 3.1D+00
+ Vector    6  Occ=2.000000D+00  E=-6.900743D-01
+              MO Center= -4.9D-01,  5.4D-02, -1.9D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.180293  10 C  py               49      0.154728  11 H  s         
+     6      0.480254   1 C  s                45     -0.442270  10 C  s         
+     1     -0.157417   1 C  s                 2      0.148873   1 C  s         
+    40      0.144801  10 C  s                41     -0.136636  10 C  s         
+    13     -0.104318   2 C  py               23      0.095949   5 H  s         
+    51     -0.090509  12 H  s                19      0.088932   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.458716D-01
-              MO Center=  1.5D-01, -7.1D-02,  1.6D-01, r^2= 3.5D+00
+ Vector    7  Occ=2.000000D+00  E=-6.787071D-01
+              MO Center=  4.4D-01, -1.9D-01,  1.5D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.207395   1 C  py               42     -0.193204  10 C  px        
-    12     -0.189826   2 C  px               27      0.180437   6 C  px        
-    30      0.158808   6 C  s         
+    30      0.416330   6 C  s                45     -0.321874  10 C  s         
+     6     -0.259720   1 C  s                26      0.172725   6 C  s         
+    25     -0.163799   6 C  s                12      0.157269   2 C  px        
+    40      0.105107  10 C  s                41     -0.100897  10 C  s         
+    34      0.095328   7 H  s                36      0.094170   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.321850D-01
-              MO Center= -1.3D-01, -2.0D-01,  5.9D-02, r^2= 3.2D+00
+ Vector    8  Occ=2.000000D+00  E=-5.207193D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.210333   6 C  py               44      0.169098  10 C  pz        
-    21      0.153846   4 H  s         
+    15      0.463841   2 C  s                30     -0.282811   6 C  s         
+     6     -0.187886   1 C  s                45     -0.184826  10 C  s         
+    27     -0.178173   6 C  px                3      0.140294   1 C  px        
+    43     -0.139789  10 C  py               11      0.138805   2 C  s         
+    10     -0.134520   2 C  s                34     -0.127607   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.927397D-01
-              MO Center= -7.8D-01, -3.3D-01, -1.2D-01, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.514432D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.310428   1 C  pz                9      0.247469   1 C  pz        
-    19     -0.207555   3 H  s                20     -0.195875   3 H  s         
+    28      0.219507   6 C  py                3     -0.174355   1 C  px        
+    13      0.156633   2 C  py               34     -0.149246   7 H  s         
+    32      0.141679   6 C  py               36      0.137942   8 H  s         
+    27      0.132811   6 C  px               12      0.125337   2 C  px        
+    42      0.125601  10 C  px               35     -0.120116   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.735547D-01
-              MO Center= -1.5D-01, -2.6D-01,  2.4D-01, r^2= 3.9D+00
+ Vector   10  Occ=2.000000D+00  E=-4.437747D-01
+              MO Center=  1.5D-01, -2.0D-01,  1.1D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.206658   1 C  py               27     -0.193970   6 C  px        
-     3     -0.184894   1 C  px               21      0.181737   4 H  s         
-    22      0.177156   4 H  s                36     -0.167076   8 H  s         
-     8      0.165479   1 C  py               37     -0.161739   8 H  s         
-    42      0.160430  10 C  px        
+     4      0.198101   1 C  py               27      0.190526   6 C  px        
+    12     -0.184517   2 C  px               42     -0.183108  10 C  px        
+    23     -0.154792   5 H  s                51     -0.146222  12 H  s         
+     8      0.141917   1 C  py               46     -0.134667  10 C  px        
+    30      0.124345   6 C  s                16     -0.121777   2 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.563982D-01
-              MO Center= -8.4D-02,  5.9D-01, -1.9D-02, r^2= 3.1D+00
+ Vector   11  Occ=2.000000D+00  E=-4.298851D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.0D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.251263  10 C  px               12      0.242462   2 C  px        
-     3     -0.202783   1 C  px               46     -0.202824  10 C  px        
-    52     -0.198047  12 H  s                51     -0.186013  12 H  s         
-    27     -0.161247   6 C  px                7     -0.159537   1 C  px        
+     5      0.211060   1 C  pz               44      0.210408  10 C  pz        
+     9      0.155191   1 C  pz               48      0.155502  10 C  pz        
+    38     -0.141312   9 H  s                19     -0.140105   3 H  s         
+    14      0.134383   2 C  pz               21      0.134193   4 H  s         
+    49      0.132478  11 H  s                39     -0.130215   9 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.240254D-01
-              MO Center=  1.4D-01,  1.5D-01,  1.3D-02, r^2= 2.9D+00
+ Vector   12  Occ=2.000000D+00  E=-3.840373D-01
+              MO Center= -7.3D-01,  2.5D-01, -4.0D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.298359   2 C  py               44      0.222335  10 C  pz        
-    17      0.218399   2 C  py               43     -0.206691  10 C  py        
-    48      0.183296  10 C  pz               47     -0.156045  10 C  py        
-     4     -0.154563   1 C  py               35      0.151631   7 H  s         
+     5      0.240559   1 C  pz               44     -0.233672  10 C  pz        
+     9      0.192492   1 C  pz               48     -0.186504  10 C  pz        
+    38      0.169476   9 H  s                19     -0.165948   3 H  s         
+    21      0.156504   4 H  s                39      0.154285   9 H  s         
+    49     -0.152562  11 H  s                20     -0.150699   3 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.232219D-01
-              MO Center=  6.2D-01, -2.0D-01,  1.2D-01, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.692758D-01
+              MO Center=  5.3D-02, -7.7D-02,  4.4D-02, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.370308   6 C  pz               29      0.335775   6 C  pz        
-    18      0.329666   2 C  pz               14      0.288228   2 C  pz        
-    48     -0.186540  10 C  pz               44     -0.183298  10 C  pz        
-    39      0.153399   9 H  s         
+    42      0.246827  10 C  px                4      0.196447   1 C  py        
+    46      0.194265  10 C  px               51      0.174832  12 H  s         
+    23     -0.172165   5 H  s                52      0.164841  12 H  s         
+    24     -0.162928   5 H  s                 8      0.154768   1 C  py        
+    28     -0.154277   6 C  py                5     -0.126639   1 C  pz        
 
- Vector   17  Occ=0.000000D+00  E= 2.992962D-02
-              MO Center=  4.1D-01, -3.1D-01,  1.4D-01, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.651980D-01
+              MO Center= -8.6D-02, -2.3D-02, -2.9D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.637647   2 C  pz               33     -0.583978   6 C  pz        
-    20      0.448832   3 H  s                39      0.388052   9 H  s         
-    14      0.368352   2 C  pz               29     -0.294802   6 C  pz        
-     6     -0.211031   1 C  s                 9      0.172740   1 C  pz        
-    52     -0.159406  12 H  s                32     -0.155483   6 C  py        
+    12      0.229865   2 C  px               27     -0.207265   6 C  px        
+     3     -0.204132   1 C  px               42     -0.179347  10 C  px        
+     7     -0.157420   1 C  px               46     -0.153658  10 C  px        
+    16      0.144575   2 C  px               50      0.117863  11 H  s         
+    31     -0.114151   6 C  px               22      0.113217   4 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.061806D-01
-              MO Center= -3.2D-01,  5.8D-01, -3.4D-01, r^2= 4.9D+00
+ Vector   15  Occ=2.000000D+00  E=-3.340585D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.187343  10 C  s                 6      0.971361   1 C  s         
-    39     -0.902010   9 H  s                50     -0.702108  11 H  s         
-    22     -0.678227   4 H  s                20     -0.471198   3 H  s         
-    30      0.440967   6 C  s                37     -0.431405   8 H  s         
-    15      0.424127   2 C  s                48     -0.424207  10 C  pz        
+    13      0.227795   2 C  py               43     -0.217880  10 C  py        
+     3     -0.202816   1 C  px               47     -0.170198  10 C  py        
+    12      0.156728   2 C  px               17      0.156953   2 C  py        
+     7     -0.155576   1 C  px               37     -0.153612   8 H  s         
+     4     -0.152619   1 C  py               35      0.153324   7 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.487755D-01
-              MO Center=  2.5D-01,  1.2D-01,  1.0D-02, r^2= 5.5D+00
+ Vector   16  Occ=2.000000D+00  E=-2.416009D-01
+              MO Center=  5.9D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.960352   5 H  s                 6     -0.863072   1 C  s         
-    52      0.863203  12 H  s                39     -0.763180   9 H  s         
-    37      0.662826   8 H  s                30     -0.596211   6 C  s         
-    46     -0.557366  10 C  px               48     -0.524482  10 C  pz        
-    31     -0.452340   6 C  px               35      0.437834   7 H  s         
+    33      0.328076   6 C  pz               29      0.302353   6 C  pz        
+    18      0.268408   2 C  pz               14      0.262907   2 C  pz        
+    32      0.182538   6 C  py               28      0.169321   6 C  py        
+    13      0.155794   2 C  py               17      0.153721   2 C  py        
+    39      0.127929   9 H  s                20      0.127148   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.652973D-01
-              MO Center=  2.1D-01,  2.9D-01,  1.3D-02, r^2= 5.4D+00
+ Vector   17  Occ=0.000000D+00  E= 3.545647D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.953131   7 H  s                50      0.944302  11 H  s         
-    46      0.760821  10 C  px               39     -0.665032   9 H  s         
-    52     -0.666470  12 H  s                32      0.578368   6 C  py        
-    48     -0.532558  10 C  pz               37     -0.487265   8 H  s         
-     7      0.479511   1 C  px               22      0.358517   4 H  s         
+    33     -0.551658   6 C  pz               18      0.521413   2 C  pz        
+    14      0.319614   2 C  pz               17      0.311979   2 C  py        
+    32     -0.310508   6 C  py               29     -0.294701   6 C  pz        
+    39      0.284653   9 H  s                20      0.280665   3 H  s         
+    22     -0.243048   4 H  s                50     -0.233638  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.710705D-01
-              MO Center= -3.3D-01, -2.5D-01,  1.3D-01, r^2= 5.4D+00
+ Vector   18  Occ=0.000000D+00  E= 1.199016D-01
+              MO Center= -2.0D-01,  3.8D-02, -1.1D-01, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.022206   4 H  s                 8     -0.904177   1 C  py        
-    37      0.894686   8 H  s                24     -0.845812   5 H  s         
-    45      0.682318  10 C  s                39     -0.648213   9 H  s         
-    47     -0.492742  10 C  py               30     -0.477926   6 C  s         
-    32     -0.445068   6 C  py               20     -0.358902   3 H  s         
+     6      1.247488   1 C  s                45      1.229616  10 C  s         
+    52     -0.694611  12 H  s                24     -0.676066   5 H  s         
+    30      0.657613   6 C  s                22     -0.641648   4 H  s         
+    50     -0.631685  11 H  s                20     -0.627001   3 H  s         
+    39     -0.614450   9 H  s                37     -0.540372   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.790991D-01
-              MO Center= -7.7D-01, -2.2D-01, -1.3D-01, r^2= 5.8D+00
+ Vector   19  Occ=0.000000D+00  E= 1.581085D-01
+              MO Center= -1.4D-01,  2.0D-01, -1.6D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.840717   1 C  s                20     -1.118511   3 H  s         
-    22     -0.929304   4 H  s                45     -0.913811  10 C  s         
-    30     -0.668355   6 C  s                37      0.544284   8 H  s         
-    52      0.532620  12 H  s                50      0.511506  11 H  s         
-    24     -0.484817   5 H  s                35      0.453322   7 H  s         
+    52     -0.840368  12 H  s                46      0.812786  10 C  px        
+    24     -0.732754   5 H  s                50      0.696249  11 H  s         
+    22      0.658053   4 H  s                39      0.656328   9 H  s         
+    20      0.583387   3 H  s                37     -0.561032   8 H  s         
+     8     -0.497737   1 C  py                7      0.446931   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.000602D-01
-              MO Center=  6.7D-01,  6.8D-01,  1.1D-01, r^2= 5.5D+00
+ Vector   20  Occ=0.000000D+00  E= 1.663272D-01
+              MO Center=  5.0D-01, -5.4D-01,  3.8D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.459642  10 C  s                30     -1.273905   6 C  s         
-    52     -1.081688  12 H  s                35      0.914251   7 H  s         
-    50     -0.905471  11 H  s                37      0.731555   8 H  s         
-    48      0.593467  10 C  pz               17     -0.454551   2 C  py        
-    15     -0.445512   2 C  s                39      0.372461   9 H  s         
+    35      1.028281   7 H  s                37     -0.877706   8 H  s         
+    32      0.667133   6 C  py               24      0.591977   5 H  s         
+     6      0.555039   1 C  s                45     -0.555168  10 C  s         
+     8      0.538500   1 C  py               22     -0.432785   4 H  s         
+    20     -0.422331   3 H  s                52     -0.400808  12 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.091727D-01
-              MO Center= -9.4D-01, -7.1D-01, -1.4D-01, r^2= 4.3D+00
+ Vector   21  Occ=0.000000D+00  E= 1.834192D-01
+              MO Center= -6.0D-01,  8.9D-02, -2.9D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.322746   3 H  s                 9      1.216446   1 C  pz        
-    24     -0.932899   5 H  s                30     -0.807323   6 C  s         
-    22     -0.644132   4 H  s                39     -0.515775   9 H  s         
-    15      0.477937   2 C  s                35      0.477069   7 H  s         
-    18     -0.404223   2 C  pz               50      0.387759  11 H  s         
+     6      1.676927   1 C  s                45     -1.587169  10 C  s         
+    24     -0.881283   5 H  s                20     -0.782815   3 H  s         
+    39      0.783647   9 H  s                52      0.763063  12 H  s         
+    22     -0.715307   4 H  s                50      0.716608  11 H  s         
+     7     -0.298458   1 C  px               47     -0.291087  10 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.349860D-01
-              MO Center= -3.5D-02, -2.2D-02,  2.4D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.924668D-01
+              MO Center=  6.8D-01, -4.1D-01,  1.5D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.989011   7 H  s                50     -0.917065  11 H  s         
-    22      0.881308   4 H  s                24     -0.822980   5 H  s         
-    46     -0.821029  10 C  px                8     -0.771600   1 C  py        
-    52      0.713763  12 H  s                32      0.609219   6 C  py        
-    37     -0.602023   8 H  s                47      0.577528  10 C  py        
+    30      1.561132   6 C  s                35     -0.944384   7 H  s         
+    37     -0.927702   8 H  s                45     -0.809785  10 C  s         
+    39      0.652083   9 H  s                52      0.629256  12 H  s         
+     6     -0.596023   1 C  s                24      0.597301   5 H  s         
+    20      0.486896   3 H  s                22     -0.427234   4 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.564963D-01
-              MO Center= -4.2D-01,  3.1D-02,  3.6D-02, r^2= 3.7D+00
+ Vector   23  Occ=0.000000D+00  E= 1.987163D-01
+              MO Center= -4.5D-01, -3.5D-02, -1.5D-02, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.776135   2 C  s                 6     -1.191709   1 C  s         
-     7     -1.082811   1 C  px               47      0.977982  10 C  py        
-    45     -0.905921  10 C  s                30     -0.685901   6 C  s         
-    16     -0.679752   2 C  px               52     -0.527626  12 H  s         
-    46      0.492806  10 C  px                8     -0.449282   1 C  py        
+    30      0.969162   6 C  s                20     -0.882873   3 H  s         
+    22      0.880903   4 H  s                 9     -0.850459   1 C  pz        
+    50      0.787718  11 H  s                48     -0.658584  10 C  pz        
+    39     -0.651442   9 H  s                35     -0.609260   7 H  s         
+    37     -0.497915   8 H  s                45     -0.441631  10 C  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.381811D-01
-              MO Center=  3.4D-01,  3.7D-02,  4.4D-02, r^2= 4.7D+00
+ Vector   24  Occ=0.000000D+00  E= 2.042632D-01
+              MO Center= -8.3D-01,  4.6D-01, -5.2D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.819165   2 C  py               47      1.318943  10 C  py        
-    32     -1.303004   6 C  py               45     -1.251443  10 C  s         
-    16      1.198425   2 C  px               37      1.192791   8 H  s         
-     7      1.169281   1 C  px               35     -1.032768   7 H  s         
-     6      0.994896   1 C  s                31     -0.573459   6 C  px        
+    50      1.056029  11 H  s                39     -1.033884   9 H  s         
+    20      0.941789   3 H  s                22     -0.918666   4 H  s         
+    48     -0.819162  10 C  pz                9      0.747440   1 C  pz        
+    47     -0.544780  10 C  py                8      0.433729   1 C  py        
+    44     -0.210643  10 C  pz                5      0.195754   1 C  pz        
 
- Vector   28  Occ=0.000000D+00  E= 4.049258D-01
-              MO Center=  9.7D-01, -5.0D-01,  2.6D-01, r^2= 3.3D+00
+ Vector   25  Occ=0.000000D+00  E= 2.352319D-01
+              MO Center=  2.6D-01, -9.4D-02,  1.1D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.918846   6 C  s                16      2.689433   2 C  px        
-    31      2.362217   6 C  px               15      2.281629   2 C  s         
-    17     -1.341390   2 C  py               32     -1.311959   6 C  py        
-     8      0.864270   1 C  py               46     -0.744130  10 C  px        
-     6      0.553906   1 C  s                52      0.555034  12 H  s         
+    52     -1.083383  12 H  s                24      1.018966   5 H  s         
+    46      0.880554  10 C  px               37      0.769733   8 H  s         
+    35     -0.705269   7 H  s                 8      0.609857   1 C  py        
+    22     -0.560931   4 H  s                50      0.519474  11 H  s         
+     7     -0.507689   1 C  px               32     -0.478984   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.488497D-01
-              MO Center= -5.3D-01,  2.5D-01, -8.1D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.490745D-01
+              MO Center= -2.5D-01,  3.1D-03, -1.1D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.613854   1 C  py               47     -0.553834  10 C  py        
-     4     -0.490002   1 C  py               46     -0.451220  10 C  px        
-    42      0.392932  10 C  px               23      0.351624   5 H  s         
-    51      0.332597  12 H  s                27     -0.330818   6 C  px        
-    15     -0.326874   2 C  s                 9     -0.321085   1 C  pz        
+    15      2.844400   2 C  s                 6     -1.127586   1 C  s         
+    45     -1.052051  10 C  s                 7     -0.928027   1 C  px        
+    47      0.919559  10 C  py               30     -0.689233   6 C  s         
+    16     -0.601243   2 C  px                8     -0.586009   1 C  py        
+    48     -0.515657  10 C  pz               18     -0.321414   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.447666D-01
+              MO Center=  2.6D-01, -1.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.800193   2 C  py                7      1.298214   1 C  px        
+    16      1.265429   2 C  px               32     -1.148879   6 C  py        
+     6      1.118087   1 C  s                37      1.118725   8 H  s         
+    45     -1.111435  10 C  s                47      1.112012  10 C  py        
+    35     -1.090193   7 H  s                18     -0.797902   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.356056D-01
+              MO Center=  1.0D+00, -5.9D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.860216   6 C  s                16     -2.570110   2 C  px        
+    31     -2.390903   6 C  px               15     -2.327486   2 C  s         
+    18     -1.217492   2 C  pz               17      1.200666   2 C  py        
+    32      1.167415   6 C  py               33     -1.114722   6 C  pz        
+     8     -0.847012   1 C  py               46      0.812102  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.491063D-01
+              MO Center= -3.7D-01,  8.1D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.617311  10 C  px                8      0.570577   1 C  py        
+    42      0.467187  10 C  px                4     -0.446443   1 C  py        
+     9     -0.370061   1 C  pz               23      0.368384   5 H  s         
+    51      0.356350  12 H  s                27     -0.305827   6 C  px        
+     5      0.271660   1 C  pz               47     -0.269556  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.917148D-01
+              MO Center= -1.4D-01, -2.8D-01,  7.1D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.964307   1 C  px                3     -0.619961   1 C  px        
+    32     -0.610475   6 C  py               47      0.551715  10 C  py        
+    46     -0.429938  10 C  px               31     -0.414803   6 C  px        
+    16      0.406299   2 C  px               48     -0.396885  10 C  pz        
+    43     -0.365851  10 C  py               17      0.318375   2 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.014607D-01
+              MO Center=  3.2D-01, -2.3D-01,  1.2D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.575966   6 C  pz               47      0.549737  10 C  py        
+     9      0.545075   1 C  pz               33      0.485807   6 C  pz        
+    14     -0.438492   2 C  pz               48      0.340748  10 C  pz        
+    43     -0.311445  10 C  py               16     -0.300511   2 C  px        
+     7     -0.291556   1 C  px               13     -0.287102   2 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.105792D-01
+              MO Center=  4.2D-02,  1.8D-01, -8.1D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.811416  10 C  py               16      0.806863   2 C  px        
+    15     -0.704226   2 C  s                48      0.632530  10 C  pz        
+     7      0.625057   1 C  px                8      0.605847   1 C  py        
+    43      0.535037  10 C  py               30     -0.482952   6 C  s         
+     3     -0.472175   1 C  px               18      0.467551   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.678489D-01
+              MO Center= -3.8D-01,  8.6D-02, -1.3D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.879118   1 C  pz               48     -0.882104  10 C  pz        
+     8      0.543410   1 C  py               44      0.525221  10 C  pz        
+     5     -0.513327   1 C  pz               47     -0.502088  10 C  py        
+    19      0.335088   3 H  s                38     -0.334282   9 H  s         
+     4     -0.325527   1 C  py               21     -0.312018   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.124123D-01
+              MO Center=  7.2D-01, -4.0D-01,  3.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.825741   6 C  pz               29     -0.720347   6 C  pz        
+    32      0.495916   6 C  py               28     -0.435862   6 C  py        
+    18     -0.417924   2 C  pz               14      0.390986   2 C  pz        
+    17     -0.344349   2 C  py               13      0.256614   2 C  py        
+    38     -0.252115   9 H  s                19     -0.245612   3 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.411364D-01
+              MO Center=  5.7D-02, -1.6D-01,  6.9D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.037765   2 C  py               47      0.799928  10 C  py        
+     7      0.660708   1 C  px               13     -0.640958   2 C  py        
+    16      0.614245   2 C  px                8      0.479568   1 C  py        
+    48     -0.479038  10 C  pz               18     -0.452967   2 C  pz        
+    34      0.399734   7 H  s                23      0.388174   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.496970D-01
+              MO Center=  1.2D+00, -6.5D-01,  5.9D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.674664   8 H  s                31      0.655536   6 C  px        
+    34     -0.564126   7 H  s                 7      0.527493   1 C  px        
+    30      0.503531   6 C  s                12     -0.495695   2 C  px        
+    27     -0.468500   6 C  px               46      0.341092  10 C  px        
+    33      0.310088   6 C  pz               16      0.287539   2 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.993312D-01
+              MO Center= -9.1D-02,  5.3D-03, -1.4D-02, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.646652   2 C  px               30     -1.378864   6 C  s         
+    18      1.256579   2 C  pz               46     -1.020390  10 C  px        
+     9     -0.916223   1 C  pz                6      0.782917   1 C  s         
+    45      0.758773  10 C  s                 8      0.641649   1 C  py        
+    24      0.575923   5 H  s                52      0.566920  12 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.314681D-01
+              MO Center= -1.3D-01, -1.9D-02, -9.5D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.104334  10 C  pz                8      0.986160   1 C  py        
+     9      0.989348   1 C  pz               17     -0.926757   2 C  py        
+    18     -0.920825   2 C  pz               16      0.828277   2 C  px        
+    47      0.732933  10 C  py               46     -0.657916  10 C  px        
+    50     -0.649897  11 H  s                22     -0.642681   4 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.725103D-01
+              MO Center= -5.6D-01,  1.8D-01, -3.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.961797   2 C  px               30     -0.774836   6 C  s         
+    18      0.522701   2 C  pz               38      0.498428   9 H  s         
+    19      0.493514   3 H  s                46     -0.494066  10 C  px        
+    21      0.485093   4 H  s                49      0.485842  11 H  s         
+     8      0.462249   1 C  py               17     -0.463469   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.939096D-01
+              MO Center=  1.2D-01, -1.2D-01,  2.5D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.318846  10 C  px               17     -1.050428   2 C  py        
+     8      0.917775   1 C  py               52     -0.778988  12 H  s         
+    24      0.772721   5 H  s                16     -0.764432   2 C  px        
+     9     -0.734985   1 C  pz                6     -0.709192   1 C  s         
+    35      0.703367   7 H  s                37     -0.700391   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043059D+00
+              MO Center= -7.0D-01,  2.2D-01, -3.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.711280   3 H  s                18      0.688630   2 C  pz        
+    39      0.642676   9 H  s                50     -0.629899  11 H  s         
+    19     -0.584259   3 H  s                22     -0.573252   4 H  s         
+    38     -0.570093   9 H  s                21      0.541061   4 H  s         
+    49      0.542184  11 H  s                14     -0.385211   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053057D+00
+              MO Center=  8.8D-01, -5.3D-01,  4.9D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.453140   6 C  py               35      1.307931   7 H  s         
+    37     -1.275474   8 H  s                31      0.923093   6 C  px        
+    46     -0.764450  10 C  px               28     -0.723921   6 C  py        
+    33     -0.606926   6 C  pz                8     -0.570713   1 C  py        
+    22      0.551452   4 H  s                24     -0.510393   5 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077552D+00
+              MO Center= -9.4D-01,  3.4D-01, -6.3D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.011697   9 H  s                20      1.005425   3 H  s         
+    50      0.910673  11 H  s                22     -0.895288   4 H  s         
+    38      0.631676   9 H  s                19     -0.613934   3 H  s         
+     9      0.583354   1 C  pz               48     -0.559335  10 C  pz        
+    49     -0.540771  11 H  s                21      0.531781   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.087141D+00
+              MO Center= -1.4D-01, -1.6D-01,  8.9D-02, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.811705   5 H  s                51     -0.725166  12 H  s         
+    24     -0.629495   5 H  s                32     -0.592194   6 C  py        
+    52      0.526395  12 H  s                17     -0.494436   2 C  py        
+    31     -0.452176   6 C  px               46      0.445363  10 C  px        
+    16     -0.407428   2 C  px                7     -0.399254   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110471D+00
+              MO Center=  3.6D-01, -1.4D-01,  1.2D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.943916  12 H  s                24      0.924689   5 H  s         
+    51     -0.792337  12 H  s                23     -0.720751   5 H  s         
+    31      0.674227   6 C  px               37     -0.656663   8 H  s         
+    35     -0.604828   7 H  s                27     -0.415633   6 C  px        
+    30      0.391399   6 C  s                 6     -0.358518   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.146019D+00
+              MO Center= -6.7D-01,  3.2D-01, -3.7D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.855035  12 H  s                 8      0.801740   1 C  py        
+    47      0.771486  10 C  py               24      0.763282   5 H  s         
+    46      0.634557  10 C  px               45      0.581075  10 C  s         
+     6     -0.542201   1 C  s                50     -0.505279  11 H  s         
+    21     -0.500478   4 H  s                49      0.496984  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167340D+00
+              MO Center=  2.3D-01, -2.0D-01,  1.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.739384   2 C  px               30     -1.658999   6 C  s         
+    31      1.393100   6 C  px               17     -1.347294   2 C  py        
+    18      1.322335   2 C  pz               15      0.717368   2 C  s         
+    35     -0.720523   7 H  s                37     -0.718546   8 H  s         
+     6      0.687032   1 C  s                45      0.686316  10 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.423855D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.291512   6 C  s                26     -1.248932   6 C  s         
+    11     -0.931117   2 C  s                15      0.903608   2 C  s         
+    16     -0.804610   2 C  px               37     -0.616026   8 H  s         
+    35     -0.598034   7 H  s                41     -0.543314  10 C  s         
+     2     -0.539694   1 C  s                45      0.526753  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.512216D+00
+              MO Center=  6.4D-01, -4.2D-01,  3.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.087121   2 C  py               32     -2.203092   6 C  py        
+    16      2.187532   2 C  px               31     -1.428019   6 C  px        
+    45     -1.424557  10 C  s                18     -1.347755   2 C  pz        
+     6      1.337731   1 C  s                33      0.982532   6 C  pz        
+     7      0.858522   1 C  px               35     -0.764621   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742184D+00
+              MO Center=  4.5D-01, -2.6D-01,  1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.722467   6 C  s                 6     -1.961115   1 C  s         
+    45     -1.857042  10 C  s                15     -1.783838   2 C  s         
+    16     -1.726582   2 C  px               26     -1.310017   6 C  s         
+    41      0.959592  10 C  s                 2      0.929973   1 C  s         
+    31     -0.911760   6 C  px               18     -0.726312   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.911520D+00
+              MO Center=  4.5D-02, -8.1D-02,  2.2D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.939346   2 C  s                45     -2.736921  10 C  s         
+     6     -2.624381   1 C  s                30     -2.186326   6 C  s         
+    11     -1.624746   2 C  s                41      0.972335  10 C  s         
+     2      0.935367   1 C  s                 7     -0.601550   1 C  px        
+    31      0.573854   6 C  px               52      0.498787  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034868D+00
+              MO Center= -5.3D-01,  1.4D-01, -2.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.096633   1 C  s                45     -3.985357  10 C  s         
+    17      2.205660   2 C  py               16      1.604775   2 C  px        
+     2     -1.510690   1 C  s                41      1.472942  10 C  s         
+    18     -0.963307   2 C  pz               32     -0.869795   6 C  py        
+     7      0.758828   1 C  px               47      0.712434  10 C  py        
 
 
  center of mass
  --------------
- x =   0.03129704 y =  -0.01615989 z =   0.14335668
+ x =   0.16366296 y =  -0.23711735 z =   0.08692334
 
  moments of inertia (a.u.)
  ------------------
-         195.187993716992         -13.805710017733          -6.100562579005
-         -13.805710017733         221.855885834398          42.884101631808
-          -6.100562579005          42.884101631808         368.958873918494
+         215.522037190392         -22.428473079371         -23.554623675170
+         -22.428473079371         251.339372583932          78.807758582667
+         -23.554623675170          78.807758582667         341.757927251162
 
      Multipole analysis of the density
      ---------------------------------
@@ -128918,19 +220898,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.208884     -0.104505     -0.104505      0.000126
-     1   0 1 0      0.011950      0.153346      0.153346     -0.294743
-     1   0 0 1     -0.130787     -1.937419     -1.937419      3.744052
+     1   1 0 0     -0.159000     -2.119433     -2.119433      4.079866
+     1   0 1 0      0.063863      3.552670      3.552670     -7.041477
+     1   0 0 1     -0.105122     -1.087786     -1.087786      2.070449
 
-     2   2 0 0    -19.106844    -73.590144    -73.590144    128.073443
-     2   1 1 0      0.341575     -4.776589     -4.776589      9.894753
-     2   1 0 1     -0.326792     -1.720908     -1.720908      3.115024
-     2   0 2 0    -19.318446    -65.308935    -65.308935    111.299423
-     2   0 1 1      0.159664     13.227238     13.227238    -26.294812
-     2   0 0 2    -21.257471    -20.113689    -20.113689     18.969906
+     2   2 0 0    -19.101129    -71.101342    -71.101342    123.101554
+     2   1 1 0      0.272577     -6.896241     -6.896241     14.065059
+     2   1 0 1      0.170415     -7.134729     -7.134729     14.439872
+     2   0 2 0    -19.393468    -60.977249    -60.977249    102.561030
+     2   0 1 1     -0.795045     24.707548     24.707548    -50.210142
+     2   0 0 2    -20.414127    -31.950608    -31.950608     43.487089
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -128951,28 +220992,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.419637  -1.325297   0.320091   -0.002100   0.002990  -0.006401
-   2 C       0.161061  -0.067214   0.451545   -0.002725   0.008999  -0.017669
-   3 H      -2.964224  -1.819070  -1.637572   -0.005809  -0.002703  -0.003408
-   4 H      -3.914086  -0.080248   1.039211   -0.002112   0.001700  -0.003164
-   5 H      -2.346101  -3.058265   1.419821    0.005481   0.005408  -0.002240
-   6 C       2.375654  -1.267464   0.569284    0.001427   0.002006  -0.018276
-   7 H       2.498002  -3.215500   1.130410   -0.003826   0.008092   0.002948
-   8 H       4.104797  -0.189007   0.244904    0.000194   0.006295  -0.004495
-   9 H       0.427435   1.328072  -2.375578    0.019593  -0.062154   0.022316
-  10 C       0.177638   2.557689  -0.624716   -0.005756   0.014170   0.011201
-  11 H      -1.484723   3.719893  -0.095168   -0.004876   0.010710   0.019734
-  12 H       1.910722   3.633100  -0.279202    0.000510   0.004486  -0.000547
+   1 C      -2.249219  -1.561957   0.361261   -0.000104   0.000245   0.000263
+   2 C       0.320711  -0.308254   0.203067   -0.000351   0.000083   0.000833
+   3 H      -2.919867  -2.012411  -1.550496    0.000838   0.000646   0.000009
+   4 H      -3.643540  -0.281002   1.211107   -0.000517   0.000126  -0.000467
+   5 H      -2.184491  -3.306709   1.466790   -0.000129   0.000099  -0.000175
+   6 C       2.414470  -1.315099   1.184783   -0.000220  -0.000035   0.000526
+   7 H       2.414897  -3.107825   2.184138    0.001255  -0.000684  -0.000328
+   8 H       4.230548  -0.383093   0.978338   -0.000429   0.000104  -0.000788
+   9 H      -0.166838   1.780905  -3.254527    0.000225  -0.000554   0.000286
+  10 C       0.364624   2.144358  -1.281031   -0.000247  -0.000258   0.000285
+  11 H      -0.997189   3.509736  -0.516653    0.000145   0.000454  -0.000622
+  12 H       2.242830   3.004634  -1.256722   -0.000467  -0.000227   0.000177
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     7
- neb: final energy  -156.32154189258424     
+ neb: final energy  -156.37301600978498     
  neb: running bead                     8
 
                                  NWChem DFT Module
@@ -128982,6 +221023,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -128998,9 +221049,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -129029,7 +221080,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -129041,317 +221092,572 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    916.0
-   Time prior to 1st pass:    916.0
+   Time after variat. SCF:    144.2
+   Time prior to 1st pass:    144.2
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214184
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.927D+05 #integrals = 8.818D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1142228
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3608817828 -2.76D+02  1.10D-04  2.80D-05   916.8
- d= 0,ls=0.0,diis     2   -156.3608883652 -6.58D-06  2.10D-05  3.64D-07   917.1
- d= 0,ls=0.0,diis     3   -156.3608884085 -4.33D-08  9.10D-06  3.62D-07   917.4
- d= 0,ls=0.0,diis     4   -156.3608884538 -4.53D-08  2.53D-06  1.64D-08   917.7
- d= 0,ls=0.0,diis     5   -156.3608884555 -1.64D-09  1.03D-06  4.20D-09   918.0
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3608884561 -5.62D-10  1.69D-07  5.18D-11   918.3
- d= 0,ls=0.0,diis     7   -156.3608884561 -8.24D-12  6.51D-08  3.59D-12   918.6
+ d= 0,ls=0.0,diis     1   -156.3731352741 -2.76D+02  2.00D-05  9.25D-07   144.2
+ d= 0,ls=0.0,diis     2   -156.3731354592 -1.85D-07  1.16D-05  1.51D-07   144.3
+ d= 0,ls=0.0,diis     3   -156.3731354470  1.21D-08  7.12D-06  2.45D-07   144.3
 
 
-         Total DFT energy =     -156.360888456063
-      One electron energy =     -446.034456857663
-           Coulomb energy =      194.291623392603
-    Exchange-Corr. energy =      -24.599843469694
- Nuclear repulsion energy =      119.981788478690
+         Total DFT energy =     -156.373135447045
+      One electron energy =     -444.579109446652
+           Coulomb energy =      193.555315209891
+    Exchange-Corr. energy =      -24.589202730882
+ Nuclear repulsion energy =      119.239861520597
 
- Numeric. integr. density =       31.999981619548
+ Numeric. integr. density =       31.999995251640
 
-     Total iterative time =      2.6s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009840D+01
-              MO Center=  1.3D+00, -6.5D-01,  3.4D-01, r^2= 3.1D-02
+ Vector    1  Occ=2.000000D+00  E=-1.013007D+01
+              MO Center=  1.7D-01, -1.7D-01,  1.0D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985200   6 C  s         
+    10      0.985519   2 C  s                11      0.109944   2 C  s         
+    15     -0.094806   2 C  s                30      0.033009   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.090334D-01
-              MO Center=  6.1D-02,  5.1D-02,  3.8D-02, r^2= 1.7D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011309D+01
+              MO Center= -8.5D-01, -3.5D-01, -2.2D-02, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.341193   2 C  s                45      0.252984  10 C  s         
-     6      0.221130   1 C  s                30      0.184995   6 C  s         
-    11      0.168265   2 C  s                10     -0.162091   2 C  s         
+     1      0.858424   1 C  s                40     -0.486189  10 C  s         
+     2      0.099073   1 C  s                 6     -0.086167   1 C  s         
+    41     -0.057435  10 C  s                45      0.053389  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.916793D-01
-              MO Center= -7.4D-01, -1.3D-01,  1.2D-02, r^2= 2.6D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011250D+01
+              MO Center= -1.4D-01,  6.6D-01, -4.7D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.537419   1 C  s                45     -0.351900  10 C  s         
-     1     -0.176198   1 C  s                 2      0.166810   1 C  s         
+    40      0.857826  10 C  s                 1      0.485152   1 C  s         
+    41      0.096748  10 C  s                45     -0.078013  10 C  s         
+     2      0.053402   1 C  s                 6     -0.039754   1 C  s         
+    10      0.026934   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.768287D-01
-              MO Center=  5.0D-01,  1.3D-01,  3.4D-02, r^2= 2.6D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010174D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.413130   6 C  s                45     -0.401958  10 C  s         
-    26      0.169074   6 C  s                25     -0.161546   6 C  s         
+    25      0.985090   6 C  s                26      0.106428   6 C  s         
+    30     -0.080911   6 C  s                15      0.025160   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.172334D-01
-              MO Center=  3.7D-01, -1.5D-01,  1.2D-01, r^2= 3.5D+00
+ Vector    5  Occ=2.000000D+00  E=-8.028539D-01
+              MO Center=  1.2D-01, -1.4D-01,  5.6D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.476894   2 C  s                30     -0.285409   6 C  s         
-    45     -0.202935  10 C  s                 6     -0.185617   1 C  s         
-    27     -0.184350   6 C  px               43     -0.156444  10 C  py        
+    15      0.332995   2 C  s                 6      0.240035   1 C  s         
+    45      0.239212  10 C  s                30      0.198873   6 C  s         
+    11      0.171706   2 C  s                10     -0.162012   2 C  s         
+    26      0.113428   6 C  s                25     -0.102755   6 C  s         
+     1     -0.099592   1 C  s                40     -0.099895  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.527243D-01
-              MO Center=  2.9D-01, -9.2D-02,  1.3D-01, r^2= 3.3D+00
+ Vector    6  Occ=2.000000D+00  E=-6.901186D-01
+              MO Center= -4.8D-01,  7.3D-02, -2.0D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.241584   6 C  py                3     -0.158647   1 C  px        
-    34     -0.158501   7 H  s                32      0.150729   6 C  py        
+     6      0.475512   1 C  s                45     -0.447745  10 C  s         
+     1     -0.155857   1 C  s                 2      0.147378   1 C  s         
+    40      0.146637  10 C  s                41     -0.138436  10 C  s         
+    13     -0.106000   2 C  py               23      0.095278   5 H  s         
+    51     -0.091315  12 H  s                19      0.087802   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.442955D-01
-              MO Center=  8.7D-02, -4.8D-03,  9.8D-02, r^2= 3.5D+00
+ Vector    7  Occ=2.000000D+00  E=-6.786543D-01
+              MO Center=  4.3D-01, -2.1D-01,  1.6D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.200052   1 C  py               27      0.195053   6 C  px        
-    12     -0.163430   2 C  px               42     -0.162326  10 C  px        
-    43     -0.154767  10 C  py               23     -0.151565   5 H  s         
-    51     -0.152104  12 H  s         
+    30      0.416586   6 C  s                45     -0.314048  10 C  s         
+     6     -0.268685   1 C  s                26      0.172817   6 C  s         
+    25     -0.163889   6 C  s                12      0.158496   2 C  px        
+    40      0.102598  10 C  s                41     -0.098553  10 C  s         
+    34      0.095271   7 H  s                36      0.094419   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.356534D-01
-              MO Center= -4.0D-01,  3.2D-01, -2.0D-01, r^2= 2.9D+00
+ Vector    8  Occ=2.000000D+00  E=-5.207027D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.244521  10 C  pz               38     -0.177172   9 H  s         
-    48      0.172782  10 C  pz                5      0.161147   1 C  pz        
-    39     -0.158942   9 H  s         
+    15      0.463876   2 C  s                30     -0.282845   6 C  s         
+     6     -0.187402   1 C  s                45     -0.185172  10 C  s         
+    27     -0.177645   6 C  px                3      0.140020   1 C  px        
+    43     -0.140062  10 C  py               11      0.138842   2 C  s         
+    10     -0.134539   2 C  s                34     -0.127290   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.875744D-01
-              MO Center= -9.2D-01, -2.3D-02, -2.4D-01, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.515393D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.311895   1 C  pz                9      0.248971   1 C  pz        
-    19     -0.210200   3 H  s                20     -0.197658   3 H  s         
-    44     -0.185040  10 C  pz        
+    28      0.217473   6 C  py                3     -0.174121   1 C  px        
+    13      0.158274   2 C  py               34     -0.147735   7 H  s         
+    32      0.140410   6 C  py               36      0.139666   8 H  s         
+    27      0.137219   6 C  px               12      0.121888   2 C  px        
+    42      0.122375  10 C  px               35     -0.119074   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.718350D-01
-              MO Center= -3.1D-01, -3.6D-01,  2.5D-01, r^2= 3.7D+00
+ Vector   10  Occ=2.000000D+00  E=-4.436728D-01
+              MO Center=  1.6D-01, -1.9D-01,  1.0D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.221736   1 C  py               27     -0.200582   6 C  px        
-     3     -0.186988   1 C  px                8      0.178615   1 C  py        
-    21      0.171072   4 H  s                23     -0.171399   5 H  s         
-    22      0.167672   4 H  s                24     -0.158261   5 H  s         
-    36     -0.154784   8 H  s                37     -0.152490   8 H  s         
+     4      0.197561   1 C  py               12     -0.187357   2 C  px        
+    27      0.187646   6 C  px               42     -0.186415  10 C  px        
+    23     -0.153739   5 H  s                51     -0.147504  12 H  s         
+     8      0.141457   1 C  py               46     -0.137069  10 C  px        
+    30      0.124663   6 C  s                16     -0.123823   2 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.612836D-01
-              MO Center=  6.4D-02,  7.2D-01, -8.2D-02, r^2= 2.9D+00
+ Vector   11  Occ=2.000000D+00  E=-4.298593D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.0D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.273446  10 C  px               12     -0.239382   2 C  px        
-    46      0.225414  10 C  px               51      0.184757  12 H  s         
-    52      0.185307  12 H  s                 3      0.178800   1 C  px        
-    27      0.165056   6 C  px               50     -0.159357  11 H  s         
-    49     -0.151027  11 H  s         
+     5      0.211752   1 C  pz               44      0.211481  10 C  pz        
+     9      0.155837   1 C  pz               48      0.156210  10 C  pz        
+    38     -0.140017   9 H  s                19     -0.138979   3 H  s         
+    14      0.134704   2 C  pz               21      0.135211   4 H  s         
+    49      0.134119  11 H  s                39     -0.129059   9 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.300734D-01
-              MO Center=  1.9D-01, -3.9D-02,  8.3D-02, r^2= 3.1D+00
+ Vector   12  Occ=2.000000D+00  E=-3.841170D-01
+              MO Center= -7.3D-01,  2.5D-01, -3.9D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.280418   2 C  py               43     -0.233003  10 C  py        
-    17      0.193991   2 C  py               47     -0.179480  10 C  py        
-     4     -0.171259   1 C  py               28     -0.168421   6 C  py        
-    44      0.165454  10 C  pz               35      0.164338   7 H  s         
-     3     -0.151926   1 C  px        
+     5      0.239545   1 C  pz               44     -0.234904  10 C  pz        
+     9      0.191696   1 C  pz               48     -0.187688  10 C  pz        
+    38      0.166967   9 H  s                19     -0.164403   3 H  s         
+    21      0.158505   4 H  s                49     -0.155661  11 H  s         
+    39      0.151903   9 H  s                20     -0.149327   3 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.371631D-01
-              MO Center=  5.7D-01, -2.8D-01,  1.9D-01, r^2= 2.1D+00
+ Vector   13  Occ=2.000000D+00  E=-3.692371D-01
+              MO Center=  5.1D-02, -9.4D-02,  3.9D-02, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.367144   6 C  pz               29      0.339501   6 C  pz        
-    18      0.318251   2 C  pz               14      0.299395   2 C  pz        
+    42      0.245203  10 C  px                4      0.196278   1 C  py        
+    46      0.192955  10 C  px               51      0.174373  12 H  s         
+    23     -0.173323   5 H  s                24     -0.163979   5 H  s         
+    52      0.164538  12 H  s                 8      0.154777   1 C  py        
+    28     -0.153932   6 C  py                5     -0.129149   1 C  pz        
 
- Vector   17  Occ=0.000000D+00  E= 3.290366D-02
-              MO Center=  4.4D-01, -2.8D-01,  1.7D-01, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.650443D-01
+              MO Center= -8.1D-02, -2.4D-02, -3.8D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.606636   6 C  pz               18      0.586238   2 C  pz        
-    20      0.405125   3 H  s                14      0.359439   2 C  pz        
-    39      0.353194   9 H  s                29     -0.315359   6 C  pz        
-    17      0.175758   2 C  py               32     -0.164499   6 C  py        
-     6     -0.162860   1 C  s                 9      0.155009   1 C  pz        
+    12      0.229140   2 C  px               27     -0.205782   6 C  px        
+     3     -0.203883   1 C  px               42     -0.180398  10 C  px        
+     7     -0.157420   1 C  px               46     -0.154495  10 C  px        
+    16      0.144156   2 C  px               50      0.115535  11 H  s         
+    31     -0.113222   6 C  px               22      0.111369   4 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.171177D-01
-              MO Center= -3.5D-01,  2.8D-01, -1.1D-01, r^2= 6.0D+00
+ Vector   15  Occ=2.000000D+00  E=-3.341879D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.244090   1 C  s                45      1.181398  10 C  s         
-    22     -0.731052   4 H  s                50     -0.660793  11 H  s         
-    39     -0.639866   9 H  s                52     -0.618841  12 H  s         
-    24     -0.607096   5 H  s                30      0.588382   6 C  s         
-    20     -0.578922   3 H  s                37     -0.561064   8 H  s         
+    13      0.227712   2 C  py               43     -0.219384  10 C  py        
+     3     -0.203716   1 C  px               47     -0.171434  10 C  py        
+    12      0.157179   2 C  px               17      0.156994   2 C  py        
+     7     -0.156202   1 C  px               35      0.153358   7 H  s         
+    37     -0.153512   8 H  s                 4     -0.151344   1 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.587258D-01
-              MO Center=  2.2D-02,  5.2D-01, -1.1D-02, r^2= 5.5D+00
+ Vector   16  Occ=2.000000D+00  E=-2.416598D-01
+              MO Center=  5.9D-01, -3.7D-01,  2.9D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.941921  12 H  s                46     -0.813612  10 C  px        
-    24      0.710448   5 H  s                50     -0.707338  11 H  s         
-    37      0.686776   8 H  s                22     -0.647182   4 H  s         
-    39     -0.582635   9 H  s                30     -0.499118   6 C  s         
-     7     -0.483514   1 C  px                8      0.473874   1 C  py        
+    33      0.325897   6 C  pz               29      0.300535   6 C  pz        
+    18      0.267123   2 C  pz               14      0.262899   2 C  pz        
+    32      0.185038   6 C  py               28      0.171361   6 C  py        
+    13      0.155693   2 C  py               17      0.154657   2 C  py        
+    20      0.126470   3 H  s                39      0.127096   9 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.690538D-01
-              MO Center=  3.5D-01, -5.9D-01,  3.1D-01, r^2= 5.1D+00
+ Vector   17  Occ=0.000000D+00  E= 3.557211D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.155813   7 H  s                32      0.767264   6 C  py        
-    24      0.728497   5 H  s                37     -0.704886   8 H  s         
-     8      0.636957   1 C  py               50      0.505321  11 H  s         
-    22     -0.379251   4 H  s                48     -0.373399  10 C  pz        
-    52     -0.360241  12 H  s                46      0.352539  10 C  px        
+    33     -0.549222   6 C  pz               18      0.522582   2 C  pz        
+    14      0.319251   2 C  pz               32     -0.314258   6 C  py        
+    17      0.311432   2 C  py               29     -0.293876   6 C  pz        
+    39      0.276710   9 H  s                20      0.273882   3 H  s         
+    22     -0.249299   4 H  s                50     -0.242530  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.790635D-01
-              MO Center=  2.3D-02, -1.5D-01, -2.0D-01, r^2= 5.7D+00
+ Vector   18  Occ=0.000000D+00  E= 1.199075D-01
+              MO Center= -1.9D-01,  2.9D-02, -1.1D-01, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.047626   6 C  s                37     -0.883829   8 H  s         
-    20      0.782937   3 H  s                39      0.759885   9 H  s         
-    24      0.673754   5 H  s                 6     -0.618179   1 C  s         
-    50     -0.588406  11 H  s                 8      0.580223   1 C  py        
-    22     -0.545751   4 H  s                45     -0.519071  10 C  s         
+     6      1.244435   1 C  s                45      1.231391  10 C  s         
+    52     -0.695118  12 H  s                24     -0.681194   5 H  s         
+    30      0.659587   6 C  s                22     -0.635410   4 H  s         
+    20     -0.626177   3 H  s                50     -0.628173  11 H  s         
+    39     -0.616657   9 H  s                37     -0.536827   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.834650D-01
-              MO Center= -7.9D-01,  2.9D-01, -3.2D-01, r^2= 5.6D+00
+ Vector   19  Occ=0.000000D+00  E= 1.580241D-01
+              MO Center= -1.7D-01,  1.6D-01, -1.6D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.756022   1 C  s                45     -1.564019  10 C  s         
-    39      1.012456   9 H  s                22     -0.901868   4 H  s         
-    20     -0.788370   3 H  s                24     -0.677940   5 H  s         
-    52      0.658570  12 H  s                50      0.533953  11 H  s         
-    48      0.374303  10 C  pz                7     -0.285027   1 C  px        
+    52      0.826483  12 H  s                46     -0.807808  10 C  px        
+    24      0.744856   5 H  s                50     -0.685448  11 H  s         
+    39     -0.662398   9 H  s                22     -0.655551   4 H  s         
+    20     -0.605500   3 H  s                37      0.535880   8 H  s         
+     8      0.508389   1 C  py                7     -0.445845   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.033672D-01
-              MO Center=  1.4D-01, -4.6D-02,  1.3D-01, r^2= 6.1D+00
+ Vector   20  Occ=0.000000D+00  E= 1.662138D-01
+              MO Center=  5.3D-01, -5.1D-01,  3.7D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.380451   6 C  s                35     -0.912309   7 H  s         
-    45     -0.878455  10 C  s                 9     -0.702532   1 C  pz        
-    20     -0.703677   3 H  s                37     -0.694884   8 H  s         
-    52      0.687580  12 H  s                50      0.672083  11 H  s         
-    22      0.634779   4 H  s                48     -0.571260  10 C  pz        
+    35      1.010826   7 H  s                37     -0.899727   8 H  s         
+    32      0.661130   6 C  py               24      0.575805   5 H  s         
+     6      0.549950   1 C  s                45     -0.549789  10 C  s         
+     8      0.529831   1 C  py               52     -0.429814  12 H  s         
+    22     -0.416009   4 H  s                20     -0.412759   3 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.083813D-01
-              MO Center= -8.6D-01,  3.2D-01, -3.8D-01, r^2= 4.7D+00
+ Vector   21  Occ=0.000000D+00  E= 1.833172D-01
+              MO Center= -5.9D-01,  1.2D-01, -2.9D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.110700   3 H  s                 9      0.965468   1 C  pz        
-    39     -0.936838   9 H  s                50      0.915407  11 H  s         
-    48     -0.787487  10 C  pz               22     -0.664625   4 H  s         
-    24     -0.577472   5 H  s                45     -0.496490  10 C  s         
-    52      0.486500  12 H  s                47     -0.400443  10 C  py        
+     6      1.668469   1 C  s                45     -1.602587  10 C  s         
+    24     -0.862487   5 H  s                39      0.777167   9 H  s         
+    52      0.776828  12 H  s                20     -0.771199   3 H  s         
+    22     -0.733371   4 H  s                50      0.727975  11 H  s         
+     7     -0.304073   1 C  px               47     -0.298627  10 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.328479D-01
-              MO Center=  2.2D-02,  4.6D-02,  2.5D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.934114D-01
+              MO Center=  8.2D-01, -5.0D-01,  2.6D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.940372   5 H  s                52     -0.915496  12 H  s         
-    35     -0.860806   7 H  s                46      0.850472  10 C  px        
-    22     -0.807620   4 H  s                 8      0.795272   1 C  py        
-    50      0.791676  11 H  s                37      0.638571   8 H  s         
-    15     -0.619690   2 C  s                45      0.571625  10 C  s         
+    30      1.657298   6 C  s                35     -0.997908   7 H  s         
+    37     -0.974850   8 H  s                45     -0.816034  10 C  s         
+     6     -0.660395   1 C  s                52      0.659316  12 H  s         
+    24      0.637457   5 H  s                39      0.555165   9 H  s         
+    20      0.426624   3 H  s                 8      0.376794   1 C  py        
 
- Vector   26  Occ=0.000000D+00  E= 2.573488D-01
-              MO Center= -3.5D-01,  8.5D-02, -4.9D-02, r^2= 3.7D+00
+ Vector   23  Occ=0.000000D+00  E= 1.981197D-01
+              MO Center= -5.6D-01,  9.3D-02, -1.2D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.816641   2 C  s                 6     -1.128995   1 C  s         
-     7     -1.051597   1 C  px               45     -1.026119  10 C  s         
-    47      1.007749  10 C  py               30     -0.741137   6 C  s         
-    16     -0.635918   2 C  px               52     -0.461671  12 H  s         
-     8     -0.457906   1 C  py               46      0.450799  10 C  px        
+    22     -0.903019   4 H  s                20      0.886809   3 H  s         
+     9      0.849636   1 C  pz               50     -0.848725  11 H  s         
+    30     -0.809288   6 C  s                39      0.742040   9 H  s         
+    48      0.722133  10 C  pz               35      0.505215   7 H  s         
+    47      0.434057  10 C  py               37      0.423871   8 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.437541D-01
-              MO Center=  2.8D-01,  2.4D-02,  4.3D-02, r^2= 4.8D+00
+ Vector   24  Occ=0.000000D+00  E= 2.041059D-01
+              MO Center= -8.7D-01,  4.2D-01, -5.1D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.858308   2 C  py               32     -1.297771   6 C  py        
-    47      1.267165  10 C  py                7      1.230979   1 C  px        
-    16      1.235188   2 C  px               37      1.181729   8 H  s         
-    45     -1.177739  10 C  s                35     -1.041008   7 H  s         
-     6      1.034374   1 C  s                31     -0.597264   6 C  px        
+    50      1.034039  11 H  s                39     -1.020316   9 H  s         
+    20      0.963298   3 H  s                22     -0.945470   4 H  s         
+    48     -0.811924  10 C  pz                9      0.768468   1 C  pz        
+    47     -0.521284  10 C  py                8      0.448374   1 C  py        
+    44     -0.209243  10 C  pz                5      0.200589   1 C  pz        
 
- Vector   28  Occ=0.000000D+00  E= 4.178858D-01
-              MO Center=  9.9D-01, -5.1D-01,  2.9D-01, r^2= 3.3D+00
+ Vector   25  Occ=0.000000D+00  E= 2.353368D-01
+              MO Center=  2.6D-01, -1.3D-01,  1.1D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.940878   6 C  s                16      2.733628   2 C  px        
-    31      2.441460   6 C  px               15      2.293978   2 C  s         
-    17     -1.360705   2 C  py               32     -1.335090   6 C  py        
-     8      0.907329   1 C  py               46     -0.765907  10 C  px        
-    52      0.577920  12 H  s                 6      0.559499   1 C  s         
+    52     -1.075959  12 H  s                24      1.028769   5 H  s         
+    46      0.880679  10 C  px               37      0.765202   8 H  s         
+    35     -0.716703   7 H  s                 8      0.599286   1 C  py        
+    22     -0.538366   4 H  s                 7     -0.521723   1 C  px        
+    50      0.509351  11 H  s                32     -0.482888   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.524386D-01
-              MO Center= -4.5D-01,  1.6D-01, -3.2D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.489727D-01
+              MO Center= -2.4D-01,  8.3D-03, -1.1D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.579248   1 C  py               46     -0.484010  10 C  px        
-     4     -0.465767   1 C  py               47     -0.416306  10 C  py        
-    42      0.397778  10 C  px               27     -0.379141   6 C  px        
-    23      0.370365   5 H  s                51      0.334064  12 H  s         
-     7     -0.290598   1 C  px               21     -0.291733   4 H  s         
+    15      2.843820   2 C  s                 6     -1.116431   1 C  s         
+    45     -1.060868  10 C  s                47      0.926702  10 C  py        
+     7     -0.917290   1 C  px               30     -0.690298   6 C  s         
+    16     -0.598802   2 C  px                8     -0.594642   1 C  py        
+    48     -0.516003  10 C  pz               18     -0.311385   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.447742D-01
+              MO Center=  2.6D-01, -2.0D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.803924   2 C  py                7      1.300011   1 C  px        
+    16      1.266200   2 C  px               32     -1.147316   6 C  py        
+     6      1.120068   1 C  s                37      1.115218   8 H  s         
+    45     -1.115321  10 C  s                47      1.112239  10 C  py        
+    35     -1.094468   7 H  s                18     -0.798530   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.360217D-01
+              MO Center=  1.0D+00, -5.9D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.857588   6 C  s                16     -2.558526   2 C  px        
+    31     -2.386525   6 C  px               15     -2.330703   2 C  s         
+    18     -1.230332   2 C  pz               17      1.202502   2 C  py        
+    32      1.156214   6 C  py               33     -1.136462   6 C  pz        
+     8     -0.843182   1 C  py               46      0.812288  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.489302D-01
+              MO Center= -3.7D-01,  8.5D-02, -1.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.623097  10 C  px                8      0.575362   1 C  py        
+    42      0.469624  10 C  px                4     -0.449869   1 C  py        
+     9     -0.365770   1 C  pz               23      0.366522   5 H  s         
+    51      0.357891  12 H  s                27     -0.300085   6 C  px        
+     5      0.270512   1 C  pz               47     -0.266003  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.920352D-01
+              MO Center= -1.0D-01, -2.3D-01,  5.3D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.942641   1 C  px               32     -0.608802   6 C  py        
+     3     -0.602805   1 C  px               47      0.583478  10 C  py        
+    31     -0.418779   6 C  px               46     -0.416812  10 C  px        
+    48     -0.413697  10 C  pz               43     -0.386558  10 C  py        
+    16      0.371731   2 C  px               17      0.337968   2 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.017750D-01
+              MO Center=  3.4D-01, -2.5D-01,  1.4D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.567533   6 C  pz                9      0.534228   1 C  pz        
+    33      0.486525   6 C  pz               47      0.465666  10 C  py        
+    14     -0.454733   2 C  pz               48      0.399854  10 C  pz        
+    13     -0.289489   2 C  py                5     -0.267517   1 C  pz        
+    32      0.262990   6 C  py               43     -0.259704  10 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.102863D-01
+              MO Center= -5.6D-03,  1.4D-01, -8.9D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.845015   2 C  px               47     -0.838345  10 C  py        
+    15     -0.715277   2 C  s                 7      0.677398   1 C  px        
+     8      0.598292   1 C  py               48      0.589628  10 C  pz        
+    43      0.548185  10 C  py                3     -0.506737   1 C  px        
+    30     -0.501359   6 C  s                18      0.468646   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.679547D-01
+              MO Center= -3.7D-01,  8.2D-02, -1.4D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.882239   1 C  pz               48     -0.882711  10 C  pz        
+     8      0.536924   1 C  py               44      0.522050  10 C  pz        
+     5     -0.514938   1 C  pz               47     -0.509286  10 C  py        
+    19      0.330752   3 H  s                38     -0.329672   9 H  s         
+     4     -0.318729   1 C  py               21     -0.315925   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.127514D-01
+              MO Center=  7.2D-01, -4.1D-01,  3.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.830074   6 C  pz               29     -0.722471   6 C  pz        
+    32      0.496084   6 C  py               18     -0.448236   2 C  pz        
+    28     -0.434028   6 C  py               14      0.402775   2 C  pz        
+    17     -0.329646   2 C  py               13      0.254714   2 C  py        
+    38     -0.250250   9 H  s                19     -0.244264   3 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.416864D-01
+              MO Center=  2.1D-02, -1.3D-01,  4.0D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.039773   2 C  py               47      0.805358  10 C  py        
+     7      0.680654   1 C  px               16      0.643882   2 C  px        
+    13     -0.636310   2 C  py                8      0.491216   1 C  py        
+    48     -0.472111  10 C  pz               18     -0.457242   2 C  pz        
+    23      0.392186   5 H  s                51     -0.374977  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.493215D-01
+              MO Center=  1.2D+00, -6.7D-01,  6.1D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.675480   8 H  s                31      0.660352   6 C  px        
+    34     -0.584842   7 H  s                30      0.513124   6 C  s         
+     7      0.493599   1 C  px               12     -0.476259   2 C  px        
+    27     -0.471734   6 C  px               46      0.334737  10 C  px        
+    33      0.314001   6 C  pz               32     -0.267784   6 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 9.001803D-01
+              MO Center= -9.9D-02, -2.1D-03, -3.0D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.722115   2 C  px               30     -1.429427   6 C  s         
+    18      1.153617   2 C  pz               46     -1.085145  10 C  px        
+     9     -0.835129   1 C  pz                6      0.797866   1 C  s         
+    45      0.777360  10 C  s                 8      0.717393   1 C  py        
+    17     -0.654317   2 C  py               24      0.592055   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.305775D-01
+              MO Center= -1.3D-01, -2.3D-02, -8.6D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.160661  10 C  pz                9      1.080545   1 C  pz        
+    18     -1.037361   2 C  pz                8      0.912385   1 C  py        
+    17     -0.876151   2 C  py               47      0.740897  10 C  py        
+    16      0.657169   2 C  px               50     -0.620296  11 H  s         
+    22     -0.614670   4 H  s                46     -0.540115  10 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 9.723404D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.962144   2 C  px               30     -0.772364   6 C  s         
+    18      0.509150   2 C  pz               46     -0.499002  10 C  px        
+    38      0.496486   9 H  s                19      0.492613   3 H  s         
+    21      0.486850   4 H  s                49      0.487835  11 H  s         
+    17     -0.464276   2 C  py                8      0.458874   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.938697D-01
+              MO Center=  1.1D-01, -1.3D-01,  3.2D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.322489  10 C  px               17     -1.052041   2 C  py        
+     8      0.926340   1 C  py               52     -0.776632  12 H  s         
+    24      0.772670   5 H  s                16     -0.756165   2 C  px        
+     9     -0.722961   1 C  pz                6     -0.707661   1 C  s         
+    35      0.700530   7 H  s                37     -0.698941   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043424D+00
+              MO Center= -7.2D-01,  2.3D-01, -3.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.697142   3 H  s                18      0.683974   2 C  pz        
+    39      0.640006   9 H  s                50     -0.635741  11 H  s         
+    22     -0.601385   4 H  s                19     -0.581561   3 H  s         
+    38     -0.567521   9 H  s                21      0.551843   4 H  s         
+    49      0.549697  11 H  s                14     -0.384512   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053071D+00
+              MO Center=  9.2D-01, -5.4D-01,  4.9D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.456578   6 C  py               35      1.313389   7 H  s         
+    37     -1.291547   8 H  s                31      0.951221   6 C  px        
+    46     -0.762803  10 C  px               28     -0.725197   6 C  py        
+    33     -0.618335   6 C  pz                8     -0.562171   1 C  py        
+    24     -0.507742   5 H  s                22      0.503349   4 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077411D+00
+              MO Center= -9.7D-01,  3.6D-01, -5.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -0.998444   9 H  s                20      0.992112   3 H  s         
+    50      0.929482  11 H  s                22     -0.916534   4 H  s         
+    38      0.619329   9 H  s                19     -0.604550   3 H  s         
+     9      0.587404   1 C  pz               48     -0.570244  10 C  pz        
+    49     -0.557320  11 H  s                21      0.549050   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.086618D+00
+              MO Center= -1.1D-01, -1.2D-01,  4.9D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.797949   5 H  s                51     -0.741298  12 H  s         
+    24     -0.613993   5 H  s                32     -0.581572   6 C  py        
+    52      0.546379  12 H  s                17     -0.504604   2 C  py        
+    46      0.442227  10 C  px               31     -0.433005   6 C  px        
+    16     -0.399091   2 C  px                7     -0.388040   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110272D+00
+              MO Center=  3.4D-01, -1.7D-01,  1.3D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.943282  12 H  s                24      0.934162   5 H  s         
+    51     -0.782812  12 H  s                23     -0.737509   5 H  s         
+    31      0.666433   6 C  px               37     -0.647469   8 H  s         
+    35     -0.606436   7 H  s                27     -0.412735   6 C  px        
+    30      0.394038   6 C  s                 6     -0.344386   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.145259D+00
+              MO Center= -6.7D-01,  3.0D-01, -3.7D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.848178  12 H  s                 8      0.803654   1 C  py        
+    24      0.778033   5 H  s                47      0.756405  10 C  py        
+    46      0.634117  10 C  px               45      0.571847  10 C  s         
+     6     -0.543537   1 C  s                21     -0.494057   4 H  s         
+    49      0.491697  11 H  s                50     -0.490502  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167266D+00
+              MO Center=  2.5D-01, -2.1D-01,  1.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.738606   2 C  px               30     -1.657027   6 C  s         
+    31      1.395345   6 C  px               17     -1.336872   2 C  py        
+    18      1.336396   2 C  pz               35     -0.725825   7 H  s         
+    37     -0.724275   8 H  s                15      0.717817   2 C  s         
+     6      0.681926   1 C  s                45      0.682996  10 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.423558D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.288376   6 C  s                26     -1.248593   6 C  s         
+    11     -0.931123   2 C  s                15      0.904123   2 C  s         
+    16     -0.796927   2 C  px               37     -0.613930   8 H  s         
+    35     -0.600840   7 H  s                 2     -0.540408   1 C  s         
+    41     -0.542952  10 C  s                45      0.523116  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.513582D+00
+              MO Center=  6.4D-01, -4.1D-01,  3.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.093109   2 C  py               16      2.183705   2 C  px        
+    32     -2.193567   6 C  py               31     -1.451212   6 C  px        
+    45     -1.410777  10 C  s                18     -1.355157   2 C  pz        
+     6      1.348221   1 C  s                33      0.977188   6 C  pz        
+     7      0.863179   1 C  px               35     -0.756418   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742353D+00
+              MO Center=  4.5D-01, -2.7D-01,  1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.730326   6 C  s                 6     -1.942045   1 C  s         
+    45     -1.866610  10 C  s                15     -1.793337   2 C  s         
+    16     -1.703997   2 C  px               26     -1.311981   6 C  s         
+    41      0.954096  10 C  s                 2      0.931969   1 C  s         
+    31     -0.929181   6 C  px               18     -0.752624   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.912036D+00
+              MO Center=  4.2D-02, -8.8D-02,  1.9D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.938177   2 C  s                45     -2.723685  10 C  s         
+     6     -2.644308   1 C  s                30     -2.182587   6 C  s         
+    11     -1.623239   2 C  s                41      0.968839  10 C  s         
+     2      0.943440   1 C  s                 7     -0.604977   1 C  px        
+    31      0.575627   6 C  px               52      0.499591  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034488D+00
+              MO Center= -5.2D-01,  1.5D-01, -2.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.087233   1 C  s                45     -4.008090  10 C  s         
+    17      2.223184   2 C  py               16      1.600997   2 C  px        
+     2     -1.504599   1 C  s                41      1.477827  10 C  s         
+    18     -0.973762   2 C  pz               32     -0.870632   6 C  py        
+     7      0.758598   1 C  px               47      0.718028  10 C  py        
 
 
  center of mass
  --------------
- x =   0.01970900 y =   0.00029243 z =   0.11370932
+ x =   0.16524781 y =  -0.23903372 z =   0.08333441
 
  moments of inertia (a.u.)
  ------------------
-         200.378032767123         -13.699795137143          -8.907807114410
-         -13.699795137143         224.872358086513          49.192975731510
-          -8.907807114410          49.192975731510         369.404433364546
+         216.019360327200         -22.655348698115         -23.720508637407
+         -22.655348698115         251.154635152428          78.975212062087
+         -23.720508637407          78.975212062087         341.567822035478
 
      Multipole analysis of the density
      ---------------------------------
@@ -129360,19 +221666,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.174397      0.162770      0.162770     -0.499938
-     1   0 1 0      0.037683     -0.216011     -0.216011      0.469706
-     1   0 0 1     -0.169607     -1.435890     -1.435890      2.702174
+     1   1 0 0     -0.160202     -2.140754     -2.140754      4.121307
+     1   0 1 0      0.068421      3.580765      3.580765     -7.093109
+     1   0 0 1     -0.096864     -1.045902     -1.045902      1.994941
 
-     2   2 0 0    -19.037710    -73.276488    -73.276488    127.515266
-     2   1 1 0      0.246081     -4.717541     -4.717541      9.681163
-     2   1 0 1     -0.200793     -2.514839     -2.514839      4.828885
-     2   0 2 0    -19.177657    -66.028643    -66.028643    112.879630
-     2   0 1 1     -0.229235     15.219014     15.219014    -30.667262
-     2   0 0 2    -20.912199    -21.236029    -21.236029     21.559860
+     2   2 0 0    -19.107301    -70.969249    -70.969249    122.831197
+     2   1 1 0      0.285700     -6.961062     -6.961062     14.207824
+     2   1 0 1      0.184309     -7.184365     -7.184365     14.553040
+     2   0 2 0    -19.405011    -61.066440    -61.066440    102.727868
+     2   0 1 1     -0.798834     24.754425     24.754425    -50.307685
+     2   0 0 2    -20.396496    -32.028847    -32.028847     43.661199
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -129393,28 +221760,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.413634  -1.334014   0.317558   -0.001535   0.001723  -0.002961
-   2 C       0.161135  -0.064466   0.374150   -0.000711   0.002365   0.000551
-   3 H      -3.022126  -1.666620  -1.653013   -0.003712  -0.001181  -0.002678
-   4 H      -3.875901  -0.138224   1.176532   -0.002104   0.001441  -0.002640
-   5 H      -2.337681  -3.153902   1.278617    0.002717   0.002774  -0.001673
-   6 C       2.371767  -1.236768   0.638487    0.000342   0.002025  -0.005582
-   7 H       2.513816  -3.211967   1.142093   -0.001974   0.002692  -0.000274
-   8 H       4.102440  -0.182246   0.264699   -0.000277   0.004874  -0.005246
-   9 H       0.008098   1.970255  -2.696006    0.007004  -0.023853   0.010742
-  10 C       0.150978   2.558482  -0.716808   -0.000177   0.002168   0.003875
-  11 H      -1.432424   3.723243  -0.057134    0.000009   0.002441   0.006160
-  12 H       1.922364   3.589759  -0.433935    0.000418   0.002531  -0.000273
+   1 C      -2.244918  -1.567270   0.357899   -0.000044   0.000189   0.000169
+   2 C       0.324683  -0.313316   0.188297   -0.000270   0.000044   0.000553
+   3 H      -2.942781  -2.001592  -1.547792    0.000575   0.000473   0.000022
+   4 H      -3.625474  -0.292731   1.239308   -0.000324   0.000102  -0.000342
+   5 H      -2.167908  -3.321100   1.448405   -0.000083   0.000101  -0.000152
+   6 C       2.413118  -1.314711   1.186360   -0.000180  -0.000023   0.000343
+   7 H       2.399106  -3.099882   2.198514    0.000922  -0.000457  -0.000194
+   8 H       4.231789  -0.384359   0.996281   -0.000322   0.000080  -0.000538
+   9 H      -0.209766   1.804625  -3.250652    0.000186  -0.000391   0.000176
+  10 C       0.365612   2.145038  -1.285492   -0.000203  -0.000220   0.000206
+  11 H      -0.967003   3.516199  -0.480186    0.000131   0.000302  -0.000386
+  12 H       2.252373   2.987281  -1.291319   -0.000388  -0.000199   0.000143
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     8
- neb: final energy  -156.36088845606309     
+ neb: final energy  -156.37313544704489     
  neb: running bead                     9
 
                                  NWChem DFT Module
@@ -129424,6 +221791,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -129440,9 +221817,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -129471,7 +221848,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -129483,316 +221860,571 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    919.3
-   Time prior to 1st pass:    919.3
+   Time after variat. SCF:    144.6
+   Time prior to 1st pass:    144.6
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214184
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.914D+05 #integrals = 8.794D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1142228
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3709720664 -2.76D+02  5.67D-05  8.38D-06   920.1
- d= 0,ls=0.0,diis     2   -156.3709741419 -2.08D-06  1.08D-05  1.10D-07   920.4
- d= 0,ls=0.0,diis     3   -156.3709741586 -1.67D-08  4.50D-06  7.90D-08   920.7
- d= 0,ls=0.0,diis     4   -156.3709741689 -1.02D-08  9.77D-07  1.29D-09   921.0
- d= 0,ls=0.0,diis     5   -156.3709741689 -3.78D-11  4.42D-07  1.15D-09   921.2
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3709741691 -1.52D-10  6.11D-08  7.25D-12   921.5
- d= 0,ls=0.0,diis     7   -156.3709741691 -1.59D-12  4.02D-08  1.31D-12   921.8
+ d= 0,ls=0.0,diis     1   -156.3732142541 -2.76D+02  1.28D-05  3.60D-07   144.6
+ d= 0,ls=0.0,diis     2   -156.3732143241 -6.99D-08  7.58D-06  6.77D-08   144.7
 
 
-         Total DFT energy =     -156.370974169081
-      One electron energy =     -445.060896812698
-           Coulomb energy =      193.799434496307
-    Exchange-Corr. energy =      -24.593134631713
- Nuclear repulsion energy =      119.483622779023
+         Total DFT energy =     -156.373214324055
+      One electron energy =     -444.550154299220
+           Coulomb energy =      193.540064040943
+    Exchange-Corr. energy =      -24.588862774657
+ Nuclear repulsion energy =      119.225738708879
 
- Numeric. integr. density =       31.999982288849
+ Numeric. integr. density =       31.999995516907
 
-     Total iterative time =      2.6s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.010082D+01
-              MO Center=  1.3D+00, -6.5D-01,  3.4D-01, r^2= 3.2D-02
+ Vector    1  Occ=2.000000D+00  E=-1.013014D+01
+              MO Center=  1.7D-01, -1.7D-01,  9.2D-02, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985108   6 C  s         
+    10      0.985520   2 C  s                11      0.109940   2 C  s         
+    15     -0.094803   2 C  s                30      0.033060   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.045133D-01
-              MO Center=  4.8D-02,  1.8D-02,  2.3D-02, r^2= 1.8D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011313D+01
+              MO Center= -7.1D-01, -1.5D-01, -1.1D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.333650   2 C  s                45      0.244466  10 C  s         
-     6      0.233715   1 C  s                30      0.196158   6 C  s         
-    11      0.171013   2 C  s                10     -0.162045   2 C  s         
+     1      0.798710   1 C  s                40     -0.579168  10 C  s         
+     2      0.092447   1 C  s                 6     -0.081088   1 C  s         
+    41     -0.067887  10 C  s                45      0.061748  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.903485D-01
-              MO Center= -6.7D-01,  5.5D-02, -6.7D-02, r^2= 2.8D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011260D+01
+              MO Center= -2.8D-01,  4.6D-01, -3.8D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.509093   1 C  s                45     -0.403862  10 C  s         
-     1     -0.166949   1 C  s                 2      0.158035   1 C  s         
+    40      0.798009  10 C  s                 1      0.578211   1 C  s         
+    41      0.089724  10 C  s                45     -0.071663  10 C  s         
+     2      0.064165   1 C  s                 6     -0.049100   1 C  s         
+    10      0.027692   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.785147D-01
-              MO Center=  4.3D-01,  4.0D-02,  3.8D-02, r^2= 2.8D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010165D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.3D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.413927   6 C  s                45     -0.363629  10 C  s         
-     6     -0.207444   1 C  s                26      0.171189   6 C  s         
-    25     -0.162685   6 C  s                12      0.156633   2 C  px        
+    25      0.985097   6 C  s                26      0.106432   6 C  s         
+    30     -0.080921   6 C  s                15      0.025166   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.190801D-01
-              MO Center=  3.9D-01, -1.9D-01,  1.1D-01, r^2= 3.5D+00
+ Vector    5  Occ=2.000000D+00  E=-8.027921D-01
+              MO Center=  1.2D-01, -1.4D-01,  5.5D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468566   2 C  s                30     -0.283968   6 C  s         
-    45     -0.190833  10 C  s                 6     -0.185734   1 C  s         
-    27     -0.184548   6 C  px               43     -0.153916  10 C  py        
+    15      0.333075   2 C  s                 6      0.239787   1 C  s         
+    45      0.239294  10 C  s                30      0.198988   6 C  s         
+    11      0.171756   2 C  s                10     -0.162034   2 C  s         
+    26      0.113624   6 C  s                25     -0.102929   6 C  s         
+     1     -0.099577   1 C  s                40     -0.099726  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.520078D-01
-              MO Center=  4.0D-01, -1.9D-01,  1.3D-01, r^2= 3.2D+00
+ Vector    6  Occ=2.000000D+00  E=-6.901956D-01
+              MO Center= -4.6D-01,  9.8D-02, -2.1D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.251001   6 C  py                3     -0.173343   1 C  px        
-    34     -0.161777   7 H  s                32      0.160206   6 C  py        
-    13      0.150079   2 C  py        
+     6      0.469222   1 C  s                45     -0.454406  10 C  s         
+     1     -0.153808   1 C  s                40      0.148890  10 C  s         
+     2      0.145427   1 C  s                41     -0.140658  10 C  s         
+    13     -0.107970   2 C  py               23      0.094370   5 H  s         
+    51     -0.092270  12 H  s                19      0.086356   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.435144D-01
-              MO Center=  7.3D-02, -6.8D-02,  8.0D-02, r^2= 3.4D+00
+ Vector    7  Occ=2.000000D+00  E=-6.785453D-01
+              MO Center=  4.1D-01, -2.4D-01,  1.7D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.216858   1 C  py               27      0.206742   6 C  px        
-    12     -0.174097   2 C  px               42     -0.167295  10 C  px        
-     8      0.156342   1 C  py               23     -0.155520   5 H  s         
+    30      0.416746   6 C  s                45     -0.304177  10 C  s         
+     6     -0.279968   1 C  s                26      0.172808   6 C  s         
+    25     -0.163900   6 C  s                12      0.159894   2 C  px        
+    40      0.099424  10 C  s                34      0.095125   7 H  s         
+    41     -0.095584  10 C  s                36      0.094672   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.318086D-01
-              MO Center= -6.1D-01,  4.2D-01, -2.5D-01, r^2= 2.7D+00
+ Vector    8  Occ=2.000000D+00  E=-5.207002D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.244206  10 C  pz                5      0.215931   1 C  pz        
-    48      0.178736  10 C  pz               38     -0.159563   9 H  s         
-     9      0.158153   1 C  pz        
+    15      0.463953   2 C  s                30     -0.283095   6 C  s         
+     6     -0.186712   1 C  s                45     -0.185464  10 C  s         
+    27     -0.176909   6 C  px                3      0.139611   1 C  px        
+    43     -0.140305  10 C  py               11      0.138875   2 C  s         
+    10     -0.134559   2 C  s                34     -0.126921   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.848168D-01
-              MO Center= -8.8D-01,  2.9D-01, -2.9D-01, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.516535D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.285614   1 C  pz               44     -0.238529  10 C  pz        
-     9      0.228498   1 C  pz               48     -0.190275  10 C  pz        
-    19     -0.185051   3 H  s                20     -0.170714   3 H  s         
-    38      0.165444   9 H  s         
+    28      0.214874   6 C  py                3     -0.173835   1 C  px        
+    13      0.160233   2 C  py               34     -0.145805   7 H  s         
+    27      0.142470   6 C  px               36      0.141650   8 H  s         
+    32      0.138796   6 C  py               42      0.118403  10 C  px        
+    12      0.117746   2 C  px               35     -0.117733   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.702255D-01
-              MO Center= -2.9D-01, -3.3D-01,  1.7D-01, r^2= 3.9D+00
+ Vector   10  Occ=2.000000D+00  E=-4.435095D-01
+              MO Center=  1.7D-01, -1.8D-01,  9.5D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.230913   1 C  py               23     -0.191074   5 H  s         
-     8      0.185557   1 C  py               24     -0.179837   5 H  s         
-    42      0.177385  10 C  px               27     -0.170117   6 C  px        
-     3     -0.156157   1 C  px        
+     4      0.196598   1 C  py               12     -0.190563   2 C  px        
+    42     -0.190349  10 C  px               27      0.184097   6 C  px        
+    23     -0.152337   5 H  s                51     -0.148980  12 H  s         
+     8      0.140733   1 C  py               46     -0.139929  10 C  px        
+    16     -0.126025   2 C  px               30      0.124757   6 C  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.639521D-01
-              MO Center=  7.4D-02,  5.6D-01, -1.0D-01, r^2= 3.0D+00
+ Vector   11  Occ=2.000000D+00  E=-4.297717D-01
+              MO Center= -5.7D-01,  1.9D-01, -2.9D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.257573  10 C  px               12      0.241976   2 C  px        
-    46     -0.214900  10 C  px                3     -0.184953   1 C  px        
-    27     -0.184226   6 C  px               51     -0.161523  12 H  s         
-    52     -0.156851  12 H  s                16      0.151701   2 C  px        
+     5      0.212524   1 C  pz               44      0.212225  10 C  pz        
+     9      0.156559   1 C  pz               48      0.156694  10 C  pz        
+    38     -0.138643   9 H  s                19     -0.137932   3 H  s         
+    21      0.136337   4 H  s                14      0.134971   2 C  pz        
+    49      0.135551  11 H  s                 4      0.127479   1 C  py        
 
- Vector   15  Occ=2.000000D+00  E=-3.334478D-01
-              MO Center=  2.1D-01, -9.4D-02,  7.7D-02, r^2= 3.1D+00
+ Vector   12  Occ=2.000000D+00  E=-3.842188D-01
+              MO Center= -7.3D-01,  2.6D-01, -3.8D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.259661   2 C  py               43     -0.241029  10 C  py        
-    47     -0.186718  10 C  py                3     -0.181826   1 C  px        
-    17      0.178233   2 C  py                4     -0.167117   1 C  py        
-    28     -0.163734   6 C  py               35      0.158669   7 H  s         
+     5      0.238208   1 C  pz               44     -0.236079  10 C  pz        
+     9      0.190657   1 C  pz               48     -0.188784  10 C  pz        
+    38      0.164547   9 H  s                19     -0.162651   3 H  s         
+    21      0.160396   4 H  s                49     -0.158496  11 H  s         
+    39      0.149659   9 H  s                20     -0.147743   3 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.408006D-01
-              MO Center=  5.5D-01, -2.7D-01,  1.7D-01, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.691978D-01
+              MO Center=  5.2D-02, -1.0D-01,  3.0D-02, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.365179   6 C  pz               29      0.337099   6 C  pz        
-    18      0.303920   2 C  pz               14      0.295001   2 C  pz        
+    42      0.244713  10 C  px                4      0.195711   1 C  py        
+    46      0.192620  10 C  px               23     -0.173829   5 H  s         
+    51      0.174458  12 H  s                24     -0.164429   5 H  s         
+    52      0.164789  12 H  s                 8      0.154362   1 C  py        
+    28     -0.154287   6 C  py                5     -0.131157   1 C  pz        
 
- Vector   17  Occ=0.000000D+00  E= 3.526473D-02
-              MO Center=  4.6D-01, -2.5D-01,  1.5D-01, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.648786D-01
+              MO Center= -8.3D-02, -3.3D-02, -4.3D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.612144   6 C  pz               18      0.581551   2 C  pz        
-    14      0.357164   2 C  pz               20      0.335532   3 H  s         
-    29     -0.324718   6 C  pz               39      0.312646   9 H  s         
-    22     -0.201631   4 H  s                17      0.195516   2 C  py        
-    32     -0.183360   6 C  py               50     -0.182806  11 H  s         
+    12      0.228049   2 C  px                3     -0.203991   1 C  px        
+    27     -0.204809   6 C  px               42     -0.179424  10 C  px        
+     7     -0.157767   1 C  px               46     -0.153694  10 C  px        
+    16      0.143469   2 C  px               31     -0.112706   6 C  px        
+    50      0.112731  11 H  s                14      0.111518   2 C  pz        
 
- Vector   18  Occ=0.000000D+00  E= 1.188612D-01
-              MO Center= -3.0D-01,  2.1D-01, -8.9D-02, r^2= 6.2D+00
+ Vector   15  Occ=2.000000D+00  E=-3.343470D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.259224   1 C  s                45      1.201849  10 C  s         
-    22     -0.674365   4 H  s                52     -0.674875  12 H  s         
-    24     -0.657624   5 H  s                30      0.645300   6 C  s         
-    50     -0.637327  11 H  s                20     -0.616340   3 H  s         
-    39     -0.607068   9 H  s                37     -0.558399   8 H  s         
+    13      0.227371   2 C  py               43     -0.220548  10 C  py        
+     3     -0.204752   1 C  px               47     -0.172411  10 C  py        
+    12      0.157865   2 C  px                7     -0.156908   1 C  px        
+    17      0.156897   2 C  py               35      0.153433   7 H  s         
+    37     -0.153534   8 H  s                 4     -0.149943   1 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.581060D-01
-              MO Center= -1.5D-01,  4.2D-01, -7.2D-02, r^2= 5.7D+00
+ Vector   16  Occ=2.000000D+00  E=-2.416970D-01
+              MO Center=  5.9D-01, -3.7D-01,  2.9D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52     -0.881626  12 H  s                46      0.828563  10 C  px        
-    50      0.698056  11 H  s                22      0.692991   4 H  s         
-    24     -0.692648   5 H  s                37     -0.618853   8 H  s         
-    39      0.612547   9 H  s                 8     -0.518469   1 C  py        
-    20      0.517456   3 H  s                 7      0.495794   1 C  px        
+    33      0.323394   6 C  pz               29      0.298428   6 C  pz        
+    18      0.265676   2 C  pz               14      0.262727   2 C  pz        
+    32      0.187758   6 C  py               28      0.173625   6 C  py        
+    13      0.155843   2 C  py               17      0.155896   2 C  py        
+    20      0.125735   3 H  s                39      0.126216   9 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.676015D-01
-              MO Center=  4.1D-01, -5.6D-01,  2.7D-01, r^2= 5.2D+00
+ Vector   17  Occ=0.000000D+00  E= 3.564042D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.070648   7 H  s                37     -0.842150   8 H  s         
-    32      0.750651   6 C  py               24      0.680250   5 H  s         
-     8      0.641951   1 C  py                6      0.476584   1 C  s         
-    45     -0.462797  10 C  s                22     -0.435217   4 H  s         
-    50      0.407077  11 H  s                52     -0.377314  12 H  s         
+    33     -0.546358   6 C  pz               18      0.523297   2 C  pz        
+    14      0.318627   2 C  pz               32     -0.318292   6 C  py        
+    17      0.311223   2 C  py               29     -0.292796   6 C  pz        
+    39      0.268687   9 H  s                20      0.266444   3 H  s         
+    22     -0.255303   4 H  s                50     -0.251050  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.837242D-01
-              MO Center= -7.8D-01,  1.5D-01, -2.3D-01, r^2= 6.0D+00
+ Vector   18  Occ=0.000000D+00  E= 1.199361D-01
+              MO Center= -1.9D-01,  1.8D-02, -1.0D-01, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.758535   1 C  s                45     -1.518701  10 C  s         
-    24     -0.913551   5 H  s                20     -0.864553   3 H  s         
-    39      0.789155   9 H  s                50      0.742158  11 H  s         
-    22     -0.654019   4 H  s                52      0.646086  12 H  s         
-    47     -0.296522  10 C  py               37      0.292574   8 H  s         
+     6      1.240984   1 C  s                45      1.233934  10 C  s         
+    52     -0.695720  12 H  s                24     -0.688021   5 H  s         
+    30      0.660891   6 C  s                22     -0.628223   4 H  s         
+    20     -0.624444   3 H  s                50     -0.624836  11 H  s         
+    39     -0.618616   9 H  s                37     -0.531880   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.872838D-01
-              MO Center=  2.9D-01,  2.9D-02, -2.1D-01, r^2= 5.9D+00
+ Vector   19  Occ=0.000000D+00  E= 1.580158D-01
+              MO Center= -2.1D-01,  1.1D-01, -1.5D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.254465   6 C  s                39      0.890680   9 H  s         
-    45     -0.879170  10 C  s                37     -0.814786   8 H  s         
-    35     -0.762906   7 H  s                22     -0.613260   4 H  s         
-    52      0.595451  12 H  s                48      0.591514  10 C  pz        
-    20      0.535973   3 H  s                24      0.461353   5 H  s         
+    52      0.807270  12 H  s                46     -0.798305  10 C  px        
+    24      0.761423   5 H  s                50     -0.672260  11 H  s         
+    39     -0.665427   9 H  s                22     -0.657838   4 H  s         
+    20     -0.630063   3 H  s                 8      0.523332   1 C  py        
+    37      0.499844   8 H  s                 7     -0.445260   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.009539D-01
-              MO Center= -3.4D-01, -2.7D-01,  1.4D-01, r^2= 5.7D+00
+ Vector   20  Occ=0.000000D+00  E= 1.660630D-01
+              MO Center=  5.7D-01, -4.5D-01,  3.4D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.230900   6 C  s                 9     -0.925522   1 C  pz        
-    20     -0.911315   3 H  s                22      0.871435   4 H  s         
-    35     -0.781040   7 H  s                37     -0.607270   8 H  s         
-    45     -0.600533  10 C  s                50      0.552783  11 H  s         
-    48     -0.505863  10 C  pz               24      0.477759   5 H  s         
+    35      0.986904   7 H  s                37     -0.925994   8 H  s         
+    32      0.651539   6 C  py               24      0.549950   5 H  s         
+     6      0.545411   1 C  s                45     -0.544916  10 C  s         
+     8      0.514660   1 C  py               52     -0.467912  12 H  s         
+    31      0.418192   6 C  px               46      0.407227  10 C  px        
 
- Vector   24  Occ=0.000000D+00  E= 2.061190D-01
-              MO Center= -7.6D-01,  7.7D-01, -3.9D-01, r^2= 4.5D+00
+ Vector   21  Occ=0.000000D+00  E= 1.831404D-01
+              MO Center= -5.8D-01,  1.5D-01, -2.9D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50     -1.119717  11 H  s                39      1.071094   9 H  s         
-    48      0.964408  10 C  pz               20     -0.884046   3 H  s         
-    22      0.758178   4 H  s                 9     -0.748330   1 C  pz        
-    47      0.427704  10 C  py               45      0.335760  10 C  s         
-    52     -0.325632  12 H  s                30     -0.324010   6 C  s         
+     6      1.655342   1 C  s                45     -1.620062  10 C  s         
+    24     -0.839619   5 H  s                52      0.793941  12 H  s         
+    39      0.769297   9 H  s                20     -0.761200   3 H  s         
+    22     -0.748434   4 H  s                50      0.740345  11 H  s         
+     7     -0.309500   1 C  px               47     -0.307130  10 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.344832D-01
-              MO Center=  1.5D-01,  5.8D-02,  1.2D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.941665D-01
+              MO Center=  1.0D+00, -5.9D-01,  4.2D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52     -1.048038  12 H  s                24      1.001429   5 H  s         
-    46      0.870642  10 C  px                8      0.753805   1 C  py        
-    35     -0.756039   7 H  s                37      0.715658   8 H  s         
-    22     -0.646746   4 H  s                50      0.582072  11 H  s         
-    45      0.510870  10 C  s                32     -0.508182   6 C  py        
+    30      1.781418   6 C  s                35     -1.063813   7 H  s         
+    37     -1.045021   8 H  s                45     -0.831454  10 C  s         
+     6     -0.745791   1 C  s                52      0.699239  12 H  s         
+    24      0.687897   5 H  s                39      0.381591   9 H  s         
+    16     -0.333136   2 C  px               18     -0.309327   2 C  pz        
 
- Vector   26  Occ=0.000000D+00  E= 2.519905D-01
-              MO Center= -3.3D-01,  1.1D-01, -7.2D-02, r^2= 3.6D+00
+ Vector   23  Occ=0.000000D+00  E= 1.976976D-01
+              MO Center= -7.4D-01,  2.3D-01, -2.7D-01, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.832524   2 C  s                 6     -1.117327   1 C  s         
-    45     -1.032576  10 C  s                 7     -0.996355   1 C  px        
-    47      0.994986  10 C  py               30     -0.735515   6 C  s         
-    16     -0.631361   2 C  px                8     -0.519954   1 C  py        
-    46      0.345683  10 C  px               52     -0.312024  12 H  s         
+    22     -0.938948   4 H  s                20      0.917516   3 H  s         
+    50     -0.909364  11 H  s                 9      0.856488   1 C  pz        
+    39      0.850787   9 H  s                48      0.789415  10 C  pz        
+    30     -0.494060   6 C  s                47      0.471390  10 C  py        
+     8      0.444622   1 C  py               18     -0.417025   2 C  pz        
 
- Vector   27  Occ=0.000000D+00  E= 3.450150D-01
-              MO Center=  2.3D-01, -2.2D-02,  4.1D-02, r^2= 4.8D+00
+ Vector   24  Occ=0.000000D+00  E= 2.038779D-01
+              MO Center= -9.0D-01,  3.9D-01, -4.9D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.908467   2 C  py                7      1.275811   1 C  px        
-    32     -1.280145   6 C  py               47      1.246942  10 C  py        
-    16      1.226330   2 C  px               37      1.147191   8 H  s         
-    45     -1.143907  10 C  s                 6      1.081131   1 C  s         
-    35     -1.074460   7 H  s                31     -0.657085   6 C  px        
+    50      1.014801  11 H  s                39     -1.006079   9 H  s         
+    20      0.979595   3 H  s                22     -0.967609   4 H  s         
+    48     -0.804456  10 C  pz                9      0.784540   1 C  pz        
+    47     -0.500362  10 C  py                8      0.461820   1 C  py        
+    44     -0.207812  10 C  pz                5      0.204253   1 C  pz        
 
- Vector   28  Occ=0.000000D+00  E= 4.301637D-01
-              MO Center=  1.0D+00, -5.2D-01,  2.8D-01, r^2= 3.4D+00
+ Vector   25  Occ=0.000000D+00  E= 2.354041D-01
+              MO Center=  2.5D-01, -1.6D-01,  1.1D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.897041   6 C  s                16      2.697379   2 C  px        
-    31      2.482672   6 C  px               15      2.303016   2 C  s         
-    17     -1.382526   2 C  py               32     -1.322902   6 C  py        
-     8      0.920475   1 C  py               46     -0.793166  10 C  px        
-    52      0.625400  12 H  s                18      0.612478   2 C  pz        
+    52     -1.065389  12 H  s                24      1.039626   5 H  s         
+    46      0.878715  10 C  px               37      0.758388   8 H  s         
+    35     -0.731381   7 H  s                 8      0.588130   1 C  py        
+     7     -0.538278   1 C  px               22     -0.516695   4 H  s         
+    50      0.498140  11 H  s                32     -0.486751   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.505860D-01
-              MO Center= -4.6D-01,  2.1D-01, -8.5D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.487595D-01
+              MO Center= -2.4D-01,  1.5D-02, -1.1D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.611156   1 C  py               46     -0.566839  10 C  px        
-     4     -0.481271   1 C  py               42      0.438859  10 C  px        
-    23      0.373357   5 H  s                51      0.347726  12 H  s         
-    27     -0.342532   6 C  px               47     -0.337184  10 C  py        
-    43      0.273327  10 C  py               15     -0.263965   2 C  s         
+    15      2.841505   2 C  s                 6     -1.100240   1 C  s         
+    45     -1.069411  10 C  s                47      0.933170  10 C  py        
+     7     -0.903765   1 C  px               30     -0.694651   6 C  s         
+     8     -0.603760   1 C  py               16     -0.593181   2 C  px        
+    48     -0.518202  10 C  pz               18     -0.301680   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.447703D-01
+              MO Center=  2.6D-01, -2.0D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.807441   2 C  py                7      1.301593   1 C  px        
+    16      1.266124   2 C  px               32     -1.144359   6 C  py        
+     6      1.121490   1 C  s                45     -1.118647  10 C  s         
+    37      1.110852   8 H  s                47      1.111163  10 C  py        
+    35     -1.099660   7 H  s                18     -0.800113   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.363068D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.853743   6 C  s                16     -2.543116   2 C  px        
+    31     -2.379380   6 C  px               15     -2.334660   2 C  s         
+    18     -1.246285   2 C  pz               17      1.203465   2 C  py        
+    33     -1.161194   6 C  pz               32      1.143898   6 C  py        
+     8     -0.837664   1 C  py               46      0.811608  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.486658D-01
+              MO Center= -3.8D-01,  9.0D-02, -1.9D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.629450  10 C  px                8      0.580137   1 C  py        
+    42      0.471827  10 C  px                4     -0.453582   1 C  py        
+    23      0.364131   5 H  s                 9     -0.361642   1 C  pz        
+    51      0.359541  12 H  s                27     -0.293391   6 C  px        
+     5      0.269537   1 C  pz               15     -0.264929   2 C  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.923571D-01
+              MO Center= -5.7D-02, -1.6D-01,  2.7D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.914456   1 C  px               47      0.621958  10 C  py        
+    32     -0.607668   6 C  py                3     -0.579914   1 C  px        
+    48     -0.437476  10 C  pz               31     -0.423343   6 C  px        
+    43     -0.411635  10 C  py               46     -0.399777  10 C  px        
+    17      0.363678   2 C  py               16      0.327645   2 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.019022D-01
+              MO Center=  3.5D-01, -2.6D-01,  1.6D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.550991   6 C  pz                9      0.518210   1 C  pz        
+    33      0.483945   6 C  pz               14     -0.468406   2 C  pz        
+    48      0.458760  10 C  pz               47      0.373585  10 C  py        
+    28     -0.291300   6 C  py               13     -0.288937   2 C  py        
+    32      0.284516   6 C  py                5     -0.267192   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.101271D-01
+              MO Center= -6.3D-02,  7.0D-02, -8.5D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.878538   2 C  px               47     -0.854217  10 C  py        
+     7      0.736963   1 C  px               15     -0.722200   2 C  s         
+     8      0.584138   1 C  py               43      0.553447  10 C  py        
+     3     -0.545298   1 C  px               48      0.532033  10 C  pz        
+    30     -0.515113   6 C  s                18      0.463893   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.680567D-01
+              MO Center= -3.6D-01,  8.0D-02, -1.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.883795   1 C  pz               48     -0.883242  10 C  pz        
+     8      0.530408   1 C  py               44      0.518795  10 C  pz        
+     5     -0.515779   1 C  pz               47     -0.516418  10 C  py        
+    19      0.325583   3 H  s                38     -0.325611   9 H  s         
+    21     -0.319234   4 H  s                 4     -0.311944   1 C  py        
+
+ Vector   34  Occ=0.000000D+00  E= 8.129122D-01
+              MO Center=  7.2D-01, -4.2D-01,  3.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.833072   6 C  pz               29     -0.724495   6 C  pz        
+    32      0.496479   6 C  py               18     -0.475891   2 C  pz        
+    28     -0.432755   6 C  py               14      0.411943   2 C  pz        
+    17     -0.312996   2 C  py               13      0.251858   2 C  py        
+    38     -0.246882   9 H  s                19     -0.243318   3 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.421238D-01
+              MO Center= -2.3D-02, -9.5D-02,  3.4D-03, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.043045   2 C  py               47      0.806450  10 C  py        
+     7      0.715150   1 C  px               16      0.682060   2 C  px        
+    13     -0.626094   2 C  py                8      0.501377   1 C  py        
+    18     -0.460296   2 C  pz               48     -0.461751  10 C  pz        
+    23      0.396728   5 H  s                51     -0.386888  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.489320D-01
+              MO Center=  1.3D+00, -7.0D-01,  6.4D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.670282   8 H  s                31      0.664532   6 C  px        
+    34     -0.615544   7 H  s                30      0.523333   6 C  s         
+    27     -0.473486   6 C  px               12     -0.441130   2 C  px        
+     7      0.431101   1 C  px               33      0.321831   6 C  pz        
+    46      0.321370  10 C  px               32     -0.290049   6 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 9.008628D-01
+              MO Center= -1.0D-01, -1.5D-02, -4.6D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.777036   2 C  px               30     -1.460372   6 C  s         
+    46     -1.140048  10 C  px               18      1.032474   2 C  pz        
+     6      0.802824   1 C  s                 8      0.788572   1 C  py        
+    45      0.790083  10 C  s                17     -0.761022   2 C  py        
+     9     -0.736912   1 C  pz               24      0.602897   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.301643D-01
+              MO Center= -1.3D-01, -2.3D-02, -7.8D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.209022  10 C  pz                9      1.169969   1 C  pz        
+    18     -1.149329   2 C  pz                8      0.827366   1 C  py        
+    17     -0.808805   2 C  py               47      0.744531  10 C  py        
+    22     -0.583201   4 H  s                50     -0.586102  11 H  s         
+    14      0.542565   2 C  pz               39      0.514011   9 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.720899D-01
+              MO Center= -5.7D-01,  1.9D-01, -3.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.964331   2 C  px               30     -0.770739   6 C  s         
+    46     -0.505630  10 C  px               18      0.496499   2 C  pz        
+    19      0.491425   3 H  s                38      0.493748   9 H  s         
+    21      0.488608   4 H  s                49      0.489315  11 H  s         
+    17     -0.463797   2 C  py                8      0.454973   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.939408D-01
+              MO Center=  1.1D-01, -1.3D-01,  3.8D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.325003  10 C  px               17     -1.054261   2 C  py        
+     8      0.933508   1 C  py               24      0.773084   5 H  s         
+    52     -0.774811  12 H  s                16     -0.745880   2 C  px        
+     9     -0.711968   1 C  pz                6     -0.705707   1 C  s         
+    35      0.697572   7 H  s                37     -0.696806   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043734D+00
+              MO Center= -7.3D-01,  2.5D-01, -3.8D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.677981   2 C  pz               20      0.677930   3 H  s         
+    50     -0.645036  11 H  s                39      0.638723   9 H  s         
+    22     -0.622670   4 H  s                19     -0.575101   3 H  s         
+    38     -0.565883   9 H  s                21      0.559521   4 H  s         
+    49      0.557965  11 H  s                14     -0.382738   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053093D+00
+              MO Center=  9.4D-01, -5.4D-01,  4.8D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.454866   6 C  py               35      1.315503   7 H  s         
+    37     -1.304295   8 H  s                31      0.978654   6 C  px        
+    46     -0.761267  10 C  px               28     -0.724137   6 C  py        
+    33     -0.625472   6 C  pz                8     -0.550939   1 C  py        
+    24     -0.501986   5 H  s                52      0.492590  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077150D+00
+              MO Center= -9.9D-01,  3.8D-01, -5.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.977468   3 H  s                39     -0.980618   9 H  s         
+    50      0.946308  11 H  s                22     -0.938420   4 H  s         
+    38      0.603693   9 H  s                19     -0.594719   3 H  s         
+     9      0.590556   1 C  pz               48     -0.579192  10 C  pz        
+    49     -0.571610  11 H  s                21      0.567482   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.086055D+00
+              MO Center= -9.3D-02, -8.6D-02,  5.1D-03, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.781682   5 H  s                51     -0.754070  12 H  s         
+    24     -0.594352   5 H  s                32     -0.574369   6 C  py        
+    52      0.561357  12 H  s                17     -0.514579   2 C  py        
+    46      0.441061  10 C  px               31     -0.414646   6 C  px        
+    16     -0.385081   2 C  px                7     -0.375679   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110119D+00
+              MO Center=  3.2D-01, -2.0D-01,  1.4D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.940509   5 H  s                52      0.942451  12 H  s         
+    51     -0.773159  12 H  s                23     -0.752435   5 H  s         
+    31      0.655559   6 C  px               37     -0.635860   8 H  s         
+    35     -0.612385   7 H  s                27     -0.408739   6 C  px        
+    30      0.399538   6 C  s                 6     -0.328135   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.144262D+00
+              MO Center= -6.7D-01,  2.7D-01, -3.5D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.837521  12 H  s                 8      0.805244   1 C  py        
+    24      0.797783   5 H  s                47      0.740365  10 C  py        
+    46      0.627631  10 C  px               45      0.558931  10 C  s         
+     6     -0.542609   1 C  s                19     -0.485628   3 H  s         
+    21     -0.486502   4 H  s                49      0.486149  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167263D+00
+              MO Center=  2.6D-01, -2.1D-01,  1.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.736082   2 C  px               30     -1.654572   6 C  s         
+    31      1.394793   6 C  px               18      1.352102   2 C  pz        
+    17     -1.321668   2 C  py               35     -0.729480   7 H  s         
+    37     -0.728925   8 H  s                15      0.719340   2 C  s         
+     6      0.675589   1 C  s                33      0.677737   6 C  pz        
+
+ Vector   48  Occ=0.000000D+00  E= 1.423280D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.283517   6 C  s                26     -1.248579   6 C  s         
+    11     -0.930741   2 C  s                15      0.904337   2 C  s         
+    16     -0.784736   2 C  px               37     -0.611628   8 H  s         
+    35     -0.604541   7 H  s                 2     -0.541223   1 C  s         
+    41     -0.542577  10 C  s                45      0.519578  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.514886D+00
+              MO Center=  6.5D-01, -4.1D-01,  3.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.099498   2 C  py               16      2.177578   2 C  px        
+    32     -2.180676   6 C  py               31     -1.479635   6 C  px        
+    45     -1.395652  10 C  s                 6      1.362513   1 C  s         
+    18     -1.364023   2 C  pz               33      0.968897   6 C  pz        
+     7      0.866145   1 C  px               35     -0.745328   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742868D+00
+              MO Center=  4.4D-01, -2.8D-01,  2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.740378   6 C  s                 6     -1.916956   1 C  s         
+    45     -1.876811  10 C  s                15     -1.808786   2 C  s         
+    16     -1.675250   2 C  px               26     -1.314108   6 C  s         
+    31     -0.952148   6 C  px               41      0.946615  10 C  s         
+     2      0.934389   1 C  s                18     -0.785093   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.912439D+00
+              MO Center=  3.7D-02, -9.3D-02,  1.5D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.932836   2 C  s                45     -2.709937  10 C  s         
+     6     -2.667947   1 C  s                30     -2.172824   6 C  s         
+    11     -1.621174   2 C  s                41      0.965802  10 C  s         
+     2      0.952590   1 C  s                 7     -0.608825   1 C  px        
+    31      0.575113   6 C  px               52      0.499106  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.033074D+00
+              MO Center= -5.1D-01,  1.5D-01, -2.5D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.072854   1 C  s                45     -4.030429  10 C  s         
+    17      2.239184   2 C  py               16      1.590857   2 C  px        
+     2     -1.497601   1 C  s                41      1.483257  10 C  s         
+    18     -0.985734   2 C  pz               32     -0.867227   6 C  py        
+     7      0.756365   1 C  px               47      0.722691  10 C  py        
 
 
  center of mass
  --------------
- x =   0.01737968 y =   0.00931998 z =   0.04996019
+ x =   0.16603043 y =  -0.23975002 z =   0.07977928
 
  moments of inertia (a.u.)
  ------------------
-         207.274644573674         -12.871943567580         -11.013025975176
-         -12.871943567580         225.019879638937          53.902216954804
-         -11.013025975176          53.902216954804         371.749791942984
+         216.728375109309         -23.025921664543         -23.938363417139
+         -23.025921664543         251.052167976067          79.264531638269
+         -23.938363417139          79.264531638269         341.248345794519
 
      Multipole analysis of the density
      ---------------------------------
@@ -129801,19 +222433,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.172178      0.240042      0.240042     -0.652263
-     1   0 1 0      0.060390     -0.412357     -0.412357      0.885105
-     1   0 0 1     -0.118821     -0.515626     -0.515626      0.912432
+     1   1 0 0     -0.160892     -2.148929     -2.148929      4.136966
+     1   0 1 0      0.072837      3.591076      3.591076     -7.109315
+     1   0 0 1     -0.088648     -1.004635     -1.004635      1.920623
 
-     2   2 0 0    -19.011645    -72.595857    -72.595857    126.180070
-     2   1 1 0      0.182125     -4.447699     -4.447699      9.077523
-     2   1 0 1     -0.030309     -3.183654     -3.183654      6.336999
-     2   0 2 0    -19.120097    -67.607975    -67.607975    116.095853
-     2   0 1 1     -0.453516     16.712970     16.712970    -33.879456
-     2   0 0 2    -20.776767    -21.906638    -21.906638     23.036509
+     2   2 0 0    -19.112197    -70.793351    -70.793351    122.474504
+     2   1 1 0      0.300643     -7.075403     -7.075403     14.451450
+     2   1 0 1      0.199021     -7.248597     -7.248597     14.696216
+     2   0 2 0    -19.416059    -61.148709    -61.148709    102.881359
+     2   0 1 1     -0.804960     24.838626     24.838626    -50.482212
+     2   0 0 2    -20.376633    -32.172724    -32.172724     43.968816
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -129834,195 +222527,221 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.385861  -1.360614   0.285629   -0.000974   0.000734  -0.000692
-   2 C       0.175138  -0.069308   0.206458   -0.000185   0.000823   0.002679
-   3 H      -3.150220  -1.535923  -1.643087   -0.001352  -0.000259  -0.001105
-   4 H      -3.760172  -0.244836   1.369466   -0.001530   0.000703  -0.001173
-   5 H      -2.248961  -3.253143   1.099541    0.000634   0.000770  -0.000905
-   6 C       2.370429  -1.224972   0.643067    0.000490   0.000878  -0.000729
-   7 H       2.481384  -3.191975   1.207183   -0.000691   0.000332  -0.001000
-   8 H       4.134482  -0.209222   0.353129   -0.000214   0.002714  -0.003047
-   9 H      -0.403693   2.397199  -2.815215    0.001806  -0.008039   0.002934
-  10 C       0.114391   2.592820  -0.819127    0.000803  -0.000222   0.001984
-  11 H      -1.303283   3.763985   0.134187    0.000761   0.000315   0.000729
-  12 H       1.953615   3.531462  -0.688937    0.000453   0.001251   0.000325
+   1 C      -2.240936  -1.572580   0.354402    0.000013   0.000116   0.000084
+   2 C       0.327827  -0.316462   0.173276   -0.000162   0.000017   0.000272
+   3 H      -2.965776  -1.992836  -1.544324    0.000300   0.000264   0.000042
+   4 H      -3.608555  -0.306151   1.267174   -0.000142   0.000037  -0.000187
+   5 H      -2.150338  -3.334879   1.430592   -0.000059   0.000072  -0.000101
+   6 C       2.409552  -1.311935   1.190804   -0.000132  -0.000006   0.000158
+   7 H       2.377609  -3.088777   2.216533    0.000528  -0.000221  -0.000082
+   8 H       4.231725  -0.384923   1.019463   -0.000183   0.000021  -0.000260
+   9 H      -0.248614   1.828159  -3.248870    0.000117  -0.000167   0.000086
+  10 C       0.366771   2.146717  -1.292317   -0.000121  -0.000158   0.000122
+  11 H      -0.939032   3.522467  -0.450866    0.000093   0.000138  -0.000211
+  12 H       2.260660   2.973186  -1.326068   -0.000251  -0.000114   0.000076
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     9
- neb: final energy  -156.37097416908080     
- neb: sum0,sum0_old=   1.7184471583760234E-002   2.2128585241806373E-002                    1 T  0.10000000000000002     
+ neb: final energy  -156.37321432405508     
+ neb: sum0a,sum0b,sum0,sum0_old=   2.5966439594873230E-004   2.1394798928272082E-004   2.1394798928272082E-004   2.5966439594873230E-004                    1 T  0.10000000000000002     
+ neb: imax,Gmax=                  134   5.9452254291291057E-003
 
  neb: Path Energy #                    8
- ----------------------------
- neb:                     1  -156.37324321788495     
- neb:                     2  -156.37095209571839     
- neb:                     3  -156.36117771831260     
- neb:                     4  -156.32323406036937     
- neb:                     5  -156.23182156440268     
- neb:                     6  -156.22971407426996     
- neb:                     7  -156.32154189258424     
- neb:                     8  -156.36088845606309     
- neb:                     9  -156.37097416908080     
- neb:                    10  -156.37318706516635     
+ neb: ----------------------------
+ neb:                     1  -156.36598747812050     
+ neb:                     2  -156.36928508019213     
+ neb:                     3  -156.37122789729221     
+ neb:                     4  -156.37226960138082     
+ neb:                     5  -156.37265912656449     
+ neb:                     6  -156.37285919617625     
+ neb:                     7  -156.37301600978498     
+ neb:                     8  -156.37313544704489     
+ neb:                     9  -156.37321432405508     
+ neb:                    10  -156.37324210601236     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.156E+03 *                                                                          
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                 *                                                                 
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                           *                                                       
+ neb:   :                                                                                   
+ neb:   :                                    *                                              
+ neb:   :                                              *                                    
+ neb:   :                                                       *         *                 
+ neb: -0.156E+03                                                                   *       *
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.550E+01                            0.100E+02
+ neb:                                            Path
 
-
- XYZ FILE for bead_list:bead_list                                         
+ XYZ FILE for bead_list:bead                                              
  ------------------------------------------
                    12
- energy=  -156.37324321788495     
-C          -1.300280   -0.634751    0.116911
-C           0.005174    0.129343    0.001902
-H          -1.454897   -1.265552   -0.768832
-H          -2.152852    0.043728    0.214701
-H          -1.280033   -1.299489    0.991016
-C           1.245583   -0.732863   -0.136895
-H           1.348056   -1.399920    0.729643
-H           2.149766   -0.122068   -0.215375
-H           1.173544   -1.367715   -1.030273
-C           0.058497    1.462640    0.021371
-H          -0.837380    2.067801    0.121336
-H           0.999949    1.996997   -0.061952
+energy=   -156.365987
+C          -1.196454   -0.819891    0.188496
+C           0.159415   -0.148215    0.143678
+H          -1.535961   -1.108139   -0.819209
+H          -1.952773   -0.140405    0.597525
+H          -1.154383   -1.718872    0.803747
+C           1.279547   -0.697498    0.596071
+H           1.263918   -1.621257    1.151172
+H           2.229169   -0.186928    0.476989
+H           0.032117    0.723645   -1.643164
+C           0.197882    1.130242   -0.637214
+H          -0.546717    1.853230   -0.264074
+H           1.179367    1.612240   -0.610464
                    12
- energy=  -156.37095209571839     
-C          -1.297534   -0.657697    0.145474
-C          -0.007547    0.136077    0.087785
-H          -1.456474   -1.182325   -0.809035
-H          -2.155536   -0.007365    0.326280
-H          -1.254352   -1.429188    0.924453
-C           1.229524   -0.705240   -0.103611
-H           1.293139   -1.519701    0.625129
-H           2.147639   -0.113752   -0.054245
-H           1.135924   -1.131100   -1.106608
-C           0.057213    1.464895    0.018764
-H          -0.826396    2.091090    0.058844
-H           1.018884    1.951278   -0.124440
+energy=   -156.369285
+C          -1.196382   -0.821066    0.193022
+C           0.161174   -0.150827    0.146625
+H          -1.530620   -1.102929   -0.818284
+H          -1.953931   -0.140188    0.600044
+H          -1.159125   -1.723819    0.804757
+C           1.280266   -0.696880    0.611308
+H           1.270657   -1.633547    1.149302
+H           2.231678   -0.190251    0.481282
+H           0.013163    0.772865   -1.664132
+C           0.199919    1.126451   -0.643293
+H          -0.551529    1.845622   -0.286250
+H           1.180425    1.610037   -0.610581
                    12
- energy=  -156.36117771831260     
-C          -1.296318   -0.673927    0.165671
-C          -0.020917    0.148255    0.172556
-H          -1.479974   -1.092024   -0.840424
-H          -2.149335   -0.052520    0.435829
-H          -1.225881   -1.533520    0.844637
-C           1.217561   -0.668926   -0.063974
-H           1.253605   -1.594605    0.523879
-H           2.147695   -0.111446    0.081767
-H           1.055535   -0.825696   -1.134689
-C           0.052873    1.467881    0.015252
-H          -0.821784    2.102859    0.020716
-H           1.028600    1.919019   -0.164769
+energy=   -156.371228
+C          -1.195197   -0.821360    0.195316
+C           0.162881   -0.151979    0.141986
+H          -1.523182   -1.098053   -0.818341
+H          -1.954020   -0.139987    0.600550
+H          -1.164019   -1.726407    0.805455
+C           1.280835   -0.695703    0.617781
+H           1.279974   -1.642200    1.142667
+H           2.234587   -0.194192    0.483476
+H           0.001779    0.821952   -1.687199
+C           0.198865    1.127793   -0.652959
+H          -0.560666    1.841817   -0.308365
+H           1.177412    1.614442   -0.609737
                    12
- energy=  -156.32323406036937     
-C          -1.293021   -0.680264    0.166366
-C          -0.026211    0.159125    0.210486
-H          -1.533512   -1.023682   -0.857880
-H          -2.118472   -0.068952    0.521385
-H          -1.198309   -1.585950    0.778974
-C           1.220703   -0.642379   -0.028546
-H           1.244669   -1.620275    0.494724
-H           2.156092   -0.106105    0.159754
-H           0.868982   -0.431720   -1.087802
-C           0.045746    1.470345   -0.023609
-H          -0.827305    2.095379    0.015787
-H           1.027785    1.921675   -0.178895
+energy=   -156.372270
+C          -1.194278   -0.821457    0.195742
+C           0.164673   -0.154158    0.135183
+H          -1.515883   -1.089913   -0.820636
+H          -1.952715   -0.139462    0.601756
+H          -1.170560   -1.729728    0.802958
+C           1.279590   -0.696951    0.624776
+H           1.286920   -1.650515    1.141162
+H           2.236596   -0.201024    0.494880
+H          -0.006987    0.873437   -1.707816
+C           0.197712    1.131785   -0.661237
+H          -0.565228    1.843079   -0.320227
+H           1.175644    1.618016   -0.607622
                    12
- energy=  -156.23182156440268     
-C          -1.291305   -0.686452    0.161849
-C           0.009660    0.115692    0.154494
-H          -1.578062   -1.011158   -0.850609
-H          -2.086400   -0.051054    0.549524
-H          -1.201057   -1.587938    0.777353
-C           1.251765   -0.670486    0.066024
-H           1.266951   -1.657682    0.555115
-H           2.176596   -0.106210    0.154699
-H           0.594889   -0.065833   -1.076996
-C           0.047432    1.459649   -0.109946
-H          -0.829841    2.059942    0.013293
-H           1.023685    1.936663   -0.173681
+energy=   -156.372659
+C          -1.193815   -0.822224    0.194646
+C           0.165850   -0.157056    0.123999
+H          -1.521464   -1.079896   -0.821715
+H          -1.946589   -0.140211    0.611891
+H          -1.170295   -1.735362    0.795585
+C           1.278437   -0.696463    0.626091
+H           1.288720   -1.651596    1.142586
+H           2.237430   -0.202977    0.501803
+H          -0.034632    0.911396   -1.722290
+C           0.194133    1.134121   -0.671488
+H          -0.559027    1.847923   -0.314423
+H           1.176577    1.611525   -0.625094
                    12
- energy=  -156.22971407426996     
-C          -1.284650   -0.698034    0.163349
-C           0.072967    0.004987    0.167766
-H          -1.582048   -1.004399   -0.851410
-H          -2.074084   -0.043892    0.548401
-H          -1.213543   -1.594194    0.778442
-C           1.259740   -0.683267    0.214076
-H           1.291403   -1.686532    0.586565
-H           2.180163   -0.107719    0.136989
-H           0.389222    0.294751   -1.130206
-C           0.072307    1.416408   -0.246839
-H          -0.815526    2.018723   -0.005259
-H           1.020791    1.938333   -0.155426
+energy=   -156.372859
+C          -1.192254   -0.824337    0.192921
+C           0.167648   -0.160340    0.115156
+H          -1.533040   -1.071784   -0.821448
+H          -1.937533   -0.143973    0.626246
+H          -1.163909   -1.742716    0.785851
+C           1.278101   -0.696178    0.626333
+H           1.284662   -1.648642    1.148397
+H           2.238067   -0.202751    0.509146
+H          -0.063494    0.929571   -1.723990
+C           0.192812    1.134451   -0.675634
+H          -0.544123    1.852879   -0.294377
+H           1.181374    1.600313   -0.645869
                    12
- energy=  -156.32154189258424     
-C          -1.280416   -0.701317    0.169385
-C           0.085230   -0.035568    0.238947
-H          -1.568599   -0.962610   -0.866566
-H          -2.071244   -0.042465    0.549927
-H          -1.241503   -1.618364    0.751336
-C           1.257142   -0.670713    0.301252
-H           1.321885   -1.701569    0.598187
-H           2.172164   -0.100018    0.129597
-H           0.226189    0.702785   -1.257101
-C           0.094002    1.353470   -0.330585
-H          -0.785681    1.968482   -0.050361
-H           1.011110    1.922553   -0.147747
+energy=   -156.373016
+C          -1.190235   -0.826552    0.191171
+C           0.169713   -0.163121    0.107458
+H          -1.545126   -1.064921   -0.820487
+H          -1.928078   -0.148700    0.640890
+H          -1.155983   -1.749834    0.776192
+C           1.277682   -0.695920    0.626960
+H           1.277908   -1.644589    1.155795
+H           2.238709   -0.202724    0.517714
+H          -0.088287    0.942414   -1.722221
+C           0.192951    1.134745   -0.677892
+H          -0.527689    1.857271   -0.273401
+H           1.186854    1.589983   -0.665028
                    12
- energy=  -156.36088845606309     
-C          -1.277239   -0.705929    0.168044
-C           0.085269   -0.034114    0.197992
-H          -1.599240   -0.881937   -0.874737
-H          -2.051038   -0.073145    0.622594
-H          -1.237047   -1.668973    0.676615
-C           1.255085   -0.654469    0.337873
-H           1.330254   -1.699699    0.604369
-H           2.170917   -0.096441    0.140073
-H           0.004285    1.042614   -1.426664
-C           0.079894    1.353890   -0.379318
-H          -0.758006    1.970255   -0.030234
-H           1.017271    1.899618   -0.229628
+energy=   -156.373135
+C          -1.187959   -0.829363    0.189392
+C           0.171815   -0.165800    0.099642
+H          -1.557252   -1.059197   -0.819056
+H          -1.918517   -0.154907    0.655813
+H          -1.147207   -1.757450    0.766462
+C           1.276967   -0.695715    0.627794
+H           1.269551   -1.640386    1.163403
+H           2.239365   -0.203394    0.527209
+H          -0.111003    0.954966   -1.720170
+C           0.193473    1.135105   -0.680253
+H          -0.511716    1.860691   -0.254103
+H           1.191904    1.580800   -0.683336
                    12
- energy=  -156.37097416908080     
-C          -1.262543   -0.720006    0.151148
-C           0.092679   -0.036676    0.109253
-H          -1.667024   -0.812775   -0.869484
-H          -1.989796   -0.129562    0.724690
-H          -1.190098   -1.721488    0.581852
-C           1.254376   -0.648227    0.340296
-H           1.313091   -1.689120    0.638814
-H           2.187873   -0.110715    0.186868
-H          -0.213625    1.268542   -1.489747
-C           0.060533    1.372061   -0.433463
-H          -0.689668    1.991814    0.071009
-H           1.033808    1.868768   -0.364570
+energy=   -156.373214
+C          -1.185852   -0.832173    0.187542
+C           0.173478   -0.167465    0.091694
+H          -1.569420   -1.054563   -0.817221
+H          -1.909564   -0.162008    0.670559
+H          -1.137910   -1.764742    0.757036
+C           1.275080   -0.694246    0.630146
+H           1.258176   -1.634510    1.172938
+H           2.239331   -0.203692    0.539476
+H          -0.131561    0.967420   -1.719227
+C           0.194087    1.135993   -0.683865
+H          -0.496914    1.864008   -0.238588
+H           1.196289    1.573342   -0.701725
                    12
- energy=  -156.37318706516635     
-C          -1.243162   -0.741046    0.129202
-C           0.103882   -0.041990    0.021709
-H          -1.744537   -0.764197   -0.850658
-H          -1.902981   -0.197267    0.822613
-H          -1.133470   -1.770882    0.487565
-C           1.252389   -0.644960    0.342810
-H           1.276601   -1.672745    0.698321
-H           2.209763   -0.132513    0.261731
-H          -0.401488    1.431839   -1.480581
-C           0.050010    1.392581   -0.477357
-H          -0.574854    2.007810    0.188115
-H           1.051000    1.838961   -0.526409
+energy=   -156.373242
+C          -1.183899   -0.834919    0.185815
+C           0.175167   -0.168368    0.083646
+H          -1.582181   -1.050120   -0.815213
+H          -1.900812   -0.169417    0.685943
+H          -1.127794   -1.772186    0.747651
+C           1.272938   -0.692498    0.633088
+H           1.244520   -1.628545    1.182902
+H           2.239581   -0.204405    0.552860
+H          -0.150214    0.978976   -1.719460
+C           0.195195    1.137546   -0.688628
+H          -0.483048    1.867591   -0.226070
+H           1.200825    1.567373   -0.720233
 
- neb: imax,Gmax=                   98   5.8894367273343656E-002
       
      NEB Method
-     algorithm      =         0
+     algorithm      =         3 (QN Fixed Point - Damped Verlet)
      maxiter        =        10
      nbeads         =        10
      nhist          =        10
      natoms         =        12
+     system type    =         0
      stepsize       = 0.100E+00
      trust          = 0.100E+00
      kbeads         = 0.100E+01
@@ -130030,17 +222749,20 @@ H           1.051000    1.838961   -0.526409
      Grms tolerance = 0.300E-03
      Xmax tolerance = 0.180E-03
      Xrms tolerance = 0.120E-03
+     First Replica  = frozen
+     Last Replica   = frozen
       
 
      Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
      ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb    8    -156.324607    -156.231822    -156.373243    -156.229714  0.58894  0.00364  0.00140  0.04369  13612.6
+@neb    8    -156.371779    -156.372659    -156.373242    -156.365987  0.00595  0.00077  0.00095  0.00610    145.2
                                                                     
 
- neb: iteration #                    9                    9
+ it,converged=                    8 F
+ neb: iteration #                    9
  neb: using fixed point
- neb: |<s|s>|,<g|s>=   5.4875631336200839E-002   6.1622507242886641E-002
- neb: running internal beads
+ neb: |<s|s>|,<g|s>=   1.6452363911274033E-002   2.3497180982457412E-003
+ neb: taking fixed point step, running internal beads
  neb: running bead                     2
 
                                  NWChem DFT Module
@@ -130050,6 +222772,16 @@ H           1.051000    1.838961   -0.526409
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -130066,9 +222798,9 @@ H           1.051000    1.838961   -0.526409
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -130097,7 +222829,7 @@ H           1.051000    1.838961   -0.526409
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -130109,315 +222841,569 @@ H           1.051000    1.838961   -0.526409
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    922.6
-   Time prior to 1st pass:    922.6
+   Time after variat. SCF:    145.6
+   Time prior to 1st pass:    145.6
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214184
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.917D+05 #integrals = 8.765D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1142228
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3709325261 -2.76D+02  5.74D-05  8.85D-06   923.4
- d= 0,ls=0.0,diis     2   -156.3709347334 -2.21D-06  9.67D-06  8.64D-08   923.7
- d= 0,ls=0.0,diis     3   -156.3709347505 -1.71D-08  3.64D-06  5.69D-08   924.0
- d= 0,ls=0.0,diis     4   -156.3709347575 -7.00D-09  1.04D-06  2.62D-09   924.3
- d= 0,ls=0.0,diis     5   -156.3709347577 -2.32D-10  4.47D-07  9.49D-10   924.6
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3709347578 -1.24D-10  4.64D-08  3.26D-12   924.9
- d= 0,ls=0.0,diis     7   -156.3709347578 -3.98D-13  1.86D-08  2.71D-13   925.2
+ d= 0,ls=0.0,diis     1   -156.3692462432 -2.76D+02  1.60D-05  5.60D-07   145.6
+ d= 0,ls=0.0,diis     2   -156.3692463589 -1.16D-07  4.33D-06  2.62D-08   145.7
 
 
-         Total DFT energy =     -156.370934757822
-      One electron energy =     -445.340258962095
-           Coulomb energy =      193.942264810689
-    Exchange-Corr. energy =      -24.599398295304
- Nuclear repulsion energy =      119.626457688887
+         Total DFT energy =     -156.369246358891
+      One electron energy =     -445.821125209413
+           Coulomb energy =      194.186479270429
+    Exchange-Corr. energy =      -24.604159488222
+ Nuclear repulsion energy =      119.869559068315
 
- Numeric. integr. density =       31.999981397626
+ Numeric. integr. density =       31.999991252155
 
-     Total iterative time =      2.6s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.010036D+01
-              MO Center=  5.7D-02,  1.5D+00,  1.9D-02, r^2= 3.2D-02
+ Vector    1  Occ=2.000000D+00  E=-1.012689D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.5D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985100  10 C  s         
+    10      0.985363   2 C  s                11      0.110223   2 C  s         
+    15     -0.096258   2 C  s                30      0.033636   6 C  s         
+     1     -0.027225   1 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.052193D-01
-              MO Center=  2.4D-02,  4.9D-02,  2.4D-02, r^2= 1.8D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011376D+01
+              MO Center= -1.2D+00, -8.0D-01,  1.9D-01, r^2= 8.3D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.333323   2 C  s                30      0.244577   6 C  s         
-     6      0.234232   1 C  s                45      0.195188  10 C  s         
-    11      0.171017   2 C  s                10     -0.162092   2 C  s         
+     1      0.981929   1 C  s                 2      0.112313   1 C  s         
+     6     -0.095236   1 C  s                40     -0.090147  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.908082D-01
-              MO Center= -2.9D-01, -5.9D-01,  3.7D-02, r^2= 2.8D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011081D+01
+              MO Center=  1.9D-01,  1.1D+00, -6.4D-01, r^2= 8.3D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.506490   1 C  s                30     -0.408314   6 C  s         
-     1     -0.166065   1 C  s                 2      0.157136   1 C  s         
+    40      0.981900  10 C  s                41      0.112010  10 C  s         
+    45     -0.093633  10 C  s                 1      0.088814   1 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.788578D-01
-              MO Center=  2.3D-01,  3.7D-01, -4.6D-03, r^2= 2.8D+00
+ Vector    4  Occ=2.000000D+00  E=-1.009883D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.1D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.414592  10 C  s                30     -0.358357   6 C  s         
-     6     -0.212475   1 C  s                13      0.196520   2 C  py        
-    41      0.171672  10 C  s                40     -0.163156  10 C  s         
+    25      0.985162   6 C  s                26      0.106598   6 C  s         
+    30     -0.081695   6 C  s                15      0.025692   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.192105D-01
-              MO Center=  1.8D-02,  4.5D-01,  1.9D-02, r^2= 3.5D+00
+ Vector    5  Occ=2.000000D+00  E=-8.069255D-01
+              MO Center=  1.3D-01, -1.1D-01,  5.2D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468643   2 C  s                45     -0.283543  10 C  s         
-    43     -0.209289  10 C  py               30     -0.190521   6 C  s         
-     6     -0.186697   1 C  s         
+    15      0.332533   2 C  s                45      0.247471  10 C  s         
+     6      0.229140   1 C  s                30      0.195025   6 C  s         
+    11      0.171168   2 C  s                10     -0.162520   2 C  s         
+    26      0.112065   6 C  s                40     -0.103568  10 C  s         
+    41      0.102475  10 C  s                25     -0.101441   6 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.523372D-01
-              MO Center=  1.9D-02,  4.8D-01,  3.7D-02, r^2= 3.2D+00
+ Vector    6  Occ=2.000000D+00  E=-6.911713D-01
+              MO Center= -5.7D-01, -9.5D-02, -1.1D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.270498  10 C  px               12      0.205542   2 C  px        
-    28      0.185102   6 C  py               46      0.174745  10 C  px        
-    49     -0.160746  11 H  s                 4     -0.153582   1 C  py        
+     6      0.509222   1 C  s                45     -0.408679  10 C  s         
+     1     -0.166395   1 C  s                 2      0.157250   1 C  s         
+    40      0.133234  10 C  s                41     -0.125079  10 C  s         
+    23      0.101158   5 H  s                12     -0.100600   2 C  px        
+    13     -0.100516   2 C  py               19      0.093905   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.439642D-01
-              MO Center= -4.2D-02,  1.3D-01,  5.7D-02, r^2= 3.4D+00
+ Vector    7  Occ=2.000000D+00  E=-6.786594D-01
+              MO Center=  5.0D-01, -1.2D-01,  1.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.226905   2 C  py               43     -0.210121  10 C  py        
-    27      0.207017   6 C  px                3     -0.182810   1 C  px        
-    21      0.155592   4 H  s                17      0.151859   2 C  py        
+    30      0.414859   6 C  s                45     -0.352945  10 C  s         
+     6     -0.213459   1 C  s                26      0.172731   6 C  s         
+    25     -0.164255   6 C  s                12      0.152037   2 C  px        
+    40      0.115003  10 C  s                41     -0.110073  10 C  s         
+    13     -0.097404   2 C  py               34      0.097748   7 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.323581D-01
-              MO Center=  5.9D-02, -7.5D-01, -5.7D-02, r^2= 2.7D+00
+ Vector    8  Occ=2.000000D+00  E=-5.180689D-01
+              MO Center=  4.4D-01, -2.7D-01,  2.2D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.261030   6 C  pz                5      0.235281   1 C  pz        
-    33      0.190858   6 C  pz                9      0.172081   1 C  pz        
-    38     -0.159663   9 H  s                14      0.158004   2 C  pz        
+    15      0.470483   2 C  s                30     -0.279148   6 C  s         
+    45     -0.198931  10 C  s                 6     -0.186413   1 C  s         
+    27     -0.179294   6 C  px                3      0.146748   1 C  px        
+    43     -0.143215  10 C  py               11      0.137704   2 C  s         
+    10     -0.134251   2 C  s                36     -0.125774   8 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.851052D-01
-              MO Center= -1.9D-01, -9.3D-01, -9.2D-02, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.518023D-01
+              MO Center=  4.5D-01, -3.0D-01,  2.6D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.293444   1 C  pz               29     -0.260526   6 C  pz        
-     9      0.234747   1 C  pz               33     -0.208676   6 C  pz        
-    19     -0.185930   3 H  s                20     -0.171280   3 H  s         
-    38      0.165010   9 H  s         
+    28      0.225001   6 C  py                3     -0.165029   1 C  px        
+    34     -0.158587   7 H  s                32      0.141795   6 C  py        
+    13      0.137458   2 C  py               12      0.135031   2 C  px        
+    36      0.134077   8 H  s                35     -0.127120   7 H  s         
+    43     -0.123064  10 C  py               42      0.120596  10 C  px        
 
- Vector   13  Occ=2.000000D+00  E=-3.703053D-01
-              MO Center= -4.4D-01, -2.6D-02,  1.3D-01, r^2= 3.9D+00
+ Vector   10  Occ=2.000000D+00  E=-4.442609D-01
+              MO Center=  2.0D-01, -1.6D-01,  1.1D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.260992   1 C  py                8      0.206283   1 C  py        
-    42      0.197004  10 C  px               21      0.190296   4 H  s         
-    22      0.178826   4 H  s         
+    27      0.192298   6 C  px                4      0.186382   1 C  py        
+    42     -0.179127  10 C  px               12     -0.177057   2 C  px        
+    23     -0.149965   5 H  s                51     -0.149888  12 H  s         
+    30      0.138854   6 C  s                43     -0.137578  10 C  py        
+     8      0.132564   1 C  py               46     -0.131663  10 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.641015D-01
-              MO Center=  5.0D-01, -2.2D-01,  2.9D-02, r^2= 3.0D+00
+ Vector   11  Occ=2.000000D+00  E=-4.362485D-01
+              MO Center= -4.1D-01,  3.0D-01, -3.5D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28     -0.271916   6 C  py               13      0.262552   2 C  py        
-    43     -0.237164  10 C  py               32     -0.219710   6 C  py        
-    17      0.165185   2 C  py                4     -0.159178   1 C  py        
-    36     -0.159843   8 H  s                37     -0.154877   8 H  s         
+    44      0.234584  10 C  pz               38     -0.169601   9 H  s         
+    48      0.168695  10 C  pz                5      0.159023   1 C  pz        
+    39     -0.150464   9 H  s                 4      0.145389   1 C  py        
+    21      0.129202   4 H  s                49      0.128434  11 H  s         
+    43      0.125591  10 C  py               22      0.117449   4 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.336429D-01
-              MO Center=  9.6D-03,  2.6D-01,  2.9D-02, r^2= 3.1D+00
+ Vector   12  Occ=2.000000D+00  E=-3.879121D-01
+              MO Center= -8.5D-01, -1.5D-02, -3.1D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.293865   2 C  px                3     -0.238806   1 C  px        
-    27     -0.230540   6 C  px               16      0.202959   2 C  px        
-     7     -0.192630   1 C  px               31     -0.182281   6 C  px        
-    42     -0.181541  10 C  px               50      0.158412  11 H  s         
-    46     -0.154257  10 C  px        
+     5      0.278115   1 C  pz                9      0.222154   1 C  pz        
+    19     -0.192852   3 H  s                44     -0.189056  10 C  pz        
+    20     -0.178166   3 H  s                21      0.151590   4 H  s         
+    48     -0.151347  10 C  pz               38      0.148041   9 H  s         
+    43     -0.147945  10 C  py               49     -0.140919  11 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.407465D-01
-              MO Center=  2.3D-02,  6.5D-01,  3.1D-02, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.703010D-01
+              MO Center= -3.1D-01, -5.5D-01,  2.8D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.375815  10 C  pz               44      0.348074  10 C  pz        
-    18      0.313414   2 C  pz               14      0.309066   2 C  pz        
+     4      0.209500   1 C  py               23     -0.196359   5 H  s         
+    27     -0.194524   6 C  px               24     -0.183756   5 H  s         
+     8      0.170460   1 C  py                3     -0.167091   1 C  px        
+    42      0.145205  10 C  px                5     -0.143316   1 C  pz        
+    36     -0.143266   8 H  s                37     -0.142557   8 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.558351D-02
-              MO Center= -1.0D-03,  5.6D-01,  3.1D-02, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.596232D-01
+              MO Center=  2.1D-01,  5.3D-01, -2.5D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.635157  10 C  pz               18      0.616372   2 C  pz        
-    14      0.373733   2 C  pz               20      0.337844   3 H  s         
-    44     -0.338748  10 C  pz               39      0.312988   9 H  s         
-    24     -0.200691   5 H  s                35     -0.184533   7 H  s         
+    42      0.270793  10 C  px               12     -0.231963   2 C  px        
+    46      0.225799  10 C  px               51      0.183142  12 H  s         
+    52      0.182158  12 H  s                 3      0.178149   1 C  px        
+    27      0.157796   6 C  px               16     -0.143955   2 C  px        
+    50     -0.143733  11 H  s                 7      0.137077   1 C  px        
 
- Vector   18  Occ=0.000000D+00  E= 1.191185D-01
-              MO Center=  1.4D-02, -3.6D-01,  7.0D-03, r^2= 6.2D+00
+ Vector   15  Occ=2.000000D+00  E=-3.332944D-01
+              MO Center=  3.0D-01, -2.0D-01,  1.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.260891   1 C  s                30      1.203057   6 C  s         
-    24     -0.676818   5 H  s                37     -0.674153   8 H  s         
-    22     -0.658091   4 H  s                45      0.645783  10 C  s         
-    35     -0.638269   7 H  s                20     -0.617424   3 H  s         
-    39     -0.607962   9 H  s                52     -0.557966  12 H  s         
+    13      0.254181   2 C  py               43     -0.216926  10 C  py        
+    17      0.176209   2 C  py                3     -0.172933   1 C  px        
+    44      0.171311  10 C  pz               35      0.165696   7 H  s         
+    47     -0.166344  10 C  py                4     -0.158713   1 C  py        
+    28     -0.153728   6 C  py               34      0.149627   7 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.584168D-01
-              MO Center=  2.7D-01, -3.4D-01,  5.6D-02, r^2= 5.7D+00
+ Vector   16  Occ=2.000000D+00  E=-2.407785D-01
+              MO Center=  6.0D-01, -3.8D-01,  3.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.881172   8 H  s                 8     -0.727066   1 C  py        
-    32     -0.724418   6 C  py               35     -0.704815   7 H  s         
-    22      0.698024   4 H  s                24     -0.693921   5 H  s         
-    52      0.617409  12 H  s                39     -0.606959   9 H  s         
-    20     -0.520175   3 H  s                45     -0.450868  10 C  s         
+    33      0.328918   6 C  pz               29      0.302804   6 C  pz        
+    18      0.282310   2 C  pz               14      0.273036   2 C  pz        
+    32      0.185091   6 C  py               28      0.174344   6 C  py        
+    13      0.136291   2 C  py               17      0.135636   2 C  py        
+    39      0.133076   9 H  s                20      0.127625   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.681615D-01
-              MO Center= -3.0D-01,  7.1D-01,  8.5D-02, r^2= 5.1D+00
+ Vector   17  Occ=0.000000D+00  E= 3.755739D-02
+              MO Center=  5.1D-01, -3.7D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.073281  11 H  s                52     -0.851479  12 H  s         
-    46      0.823881  10 C  px               22      0.687234   4 H  s         
-     7      0.639285   1 C  px               31      0.477701   6 C  px        
-     6      0.457808   1 C  s                30     -0.451846   6 C  s         
-    24     -0.437005   5 H  s                35      0.396945   7 H  s         
+    33     -0.550902   6 C  pz               18      0.537065   2 C  pz        
+    20      0.340713   3 H  s                14      0.326780   2 C  pz        
+    32     -0.320845   6 C  py               17      0.297677   2 C  py        
+    29     -0.289723   6 C  pz               39      0.290703   9 H  s         
+    22     -0.212261   4 H  s                50     -0.200393  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.842801D-01
-              MO Center= -3.0D-01, -7.6D-01, -7.2D-02, r^2= 6.0D+00
+ Vector   18  Occ=0.000000D+00  E= 1.181325D-01
+              MO Center= -2.3D-01,  6.6D-02, -1.5D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.777972   1 C  s                30     -1.492390   6 C  s         
-    22     -0.925706   4 H  s                20     -0.897892   3 H  s         
-    35      0.771052   7 H  s                39      0.748309   9 H  s         
-    24     -0.625058   5 H  s                37      0.619292   8 H  s         
-     7     -0.336048   1 C  px               52      0.319987  12 H  s         
+     6      1.239717   1 C  s                45      1.220331  10 C  s         
+    22     -0.666576   4 H  s                39     -0.654120   9 H  s         
+    52     -0.645155  12 H  s                50     -0.641563  11 H  s         
+    24     -0.637368   5 H  s                30      0.639403   6 C  s         
+    20     -0.629245   3 H  s                37     -0.534582   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.876820D-01
-              MO Center=  2.1D-01,  1.5D-01, -2.4D-01, r^2= 5.9D+00
+ Vector   19  Occ=0.000000D+00  E= 1.553873D-01
+              MO Center= -3.1D-02,  2.0D-01, -1.2D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.228087  10 C  s                30     -0.948780   6 C  s         
-    39      0.930180   9 H  s                52     -0.784545  12 H  s         
-    50     -0.764627  11 H  s                33      0.676397   6 C  pz        
-    24     -0.662434   5 H  s                37      0.620291   8 H  s         
-     9      0.568280   1 C  pz               20      0.516440   3 H  s         
+    52      0.862240  12 H  s                46     -0.798679  10 C  px        
+    24      0.779164   5 H  s                50     -0.678004  11 H  s         
+    39     -0.657269   9 H  s                22     -0.593260   4 H  s         
+    37      0.566352   8 H  s                 8      0.479778   1 C  py        
+    20     -0.475081   3 H  s                30     -0.444606   6 C  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.015538D-01
-              MO Center= -4.0D-01, -6.9D-02,  1.2D-01, r^2= 5.8D+00
+ Vector   20  Occ=0.000000D+00  E= 1.684509D-01
+              MO Center=  5.2D-01, -5.6D-01,  4.5D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.260489  10 C  s                 9     -0.926754   1 C  pz        
-    20     -0.892273   3 H  s                24      0.853686   5 H  s         
-    50     -0.788282  11 H  s                52     -0.632086  12 H  s         
-    30     -0.609174   6 C  s                35      0.558315   7 H  s         
-    33     -0.535206   6 C  pz               22      0.490562   4 H  s         
+    35      1.028830   7 H  s                37     -0.911432   8 H  s         
+    24      0.708837   5 H  s                32      0.680264   6 C  py        
+     8      0.611815   1 C  py               52     -0.471860  12 H  s         
+    22     -0.408241   4 H  s                50      0.396817  11 H  s         
+     6      0.384458   1 C  s                46      0.385889  10 C  px        
 
- Vector   24  Occ=0.000000D+00  E= 2.067123D-01
-              MO Center=  2.7D-01, -1.1D+00, -1.0D-01, r^2= 4.5D+00
+ Vector   21  Occ=0.000000D+00  E= 1.833547D-01
+              MO Center= -7.2D-01,  8.9D-02, -3.0D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35     -1.112132   7 H  s                39      1.082334   9 H  s         
-    33      1.048158   6 C  pz               20     -0.894537   3 H  s         
-     9     -0.789136   1 C  pz               24      0.765475   5 H  s         
-    30      0.327298   6 C  s                37     -0.323206   8 H  s         
-    45     -0.291136  10 C  s                29      0.268962   6 C  pz        
+     6      1.780316   1 C  s                45     -1.542813  10 C  s         
+    20     -0.846925   3 H  s                22     -0.846265   4 H  s         
+    39      0.790918   9 H  s                24     -0.754779   5 H  s         
+    50      0.709693  11 H  s                52      0.697806  12 H  s         
+     7     -0.304535   1 C  px               47     -0.232712  10 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.351881D-01
-              MO Center=  1.1D-01,  1.5D-01,  1.2D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.902526D-01
+              MO Center=  7.9D-02, -8.2D-02, -2.1D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37     -1.053633   8 H  s                22      1.002362   4 H  s         
-    32      0.929760   6 C  py                8     -0.799897   1 C  py        
-    50     -0.756222  11 H  s                52      0.723971  12 H  s         
-    24     -0.650049   5 H  s                46     -0.633026  10 C  px        
-    35      0.598581   7 H  s                30      0.499312   6 C  s         
+    30      1.103689   6 C  s                39      0.888457   9 H  s         
+    37     -0.723849   8 H  s                20      0.680746   3 H  s         
+    50     -0.675401  11 H  s                35     -0.658732   7 H  s         
+    22     -0.649602   4 H  s                45     -0.599448  10 C  s         
+    48      0.595053  10 C  pz                8      0.521985   1 C  py        
 
- Vector   26  Occ=0.000000D+00  E= 2.531018D-01
-              MO Center= -8.3D-02, -3.4D-01,  5.6D-03, r^2= 3.6D+00
+ Vector   23  Occ=0.000000D+00  E= 1.996616D-01
+              MO Center=  2.2D-01, -2.1D-01,  2.9D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.853122   2 C  s                 6     -1.132947   1 C  s         
-    31      1.052220   6 C  px               30     -1.041494   6 C  s         
-     7     -0.979910   1 C  px               45     -0.735139  10 C  s         
-    17     -0.697853   2 C  py                8     -0.560014   1 C  py        
-    47      0.380025  10 C  py               37     -0.299082   8 H  s         
+    30      1.443366   6 C  s                35     -0.885669   7 H  s         
+    45     -0.794689  10 C  s                37     -0.779421   8 H  s         
+    22      0.724605   4 H  s                 9     -0.675993   1 C  pz        
+    20     -0.647342   3 H  s                52      0.637640  12 H  s         
+    50      0.621055  11 H  s                 6     -0.530792   1 C  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.457314D-01
-              MO Center=  8.0D-02,  2.2D-01,  9.0D-03, r^2= 4.8D+00
+ Vector   24  Occ=0.000000D+00  E= 2.076098D-01
+              MO Center= -8.2D-01,  2.9D-01, -5.4D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.333163   2 C  px               46     -1.472916  10 C  px        
-    30     -1.148619   6 C  s                52      1.146911  12 H  s         
-     6      1.093666   1 C  s                50     -1.075760  11 H  s         
-    32     -0.983640   6 C  py               31      0.955021   6 C  px        
-     8      0.946738   1 C  py                7      0.925849   1 C  px        
+    20      1.065583   3 H  s                39     -1.026110   9 H  s         
+    50      1.002043  11 H  s                22     -0.842872   4 H  s         
+     9      0.836912   1 C  pz               48     -0.804841  10 C  pz        
+    47     -0.525203  10 C  py                8      0.329736   1 C  py        
+    45     -0.269596  10 C  s                52      0.258993  12 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.304511D-01
-              MO Center=  4.5D-02,  1.2D+00,  2.4D-02, r^2= 3.4D+00
+ Vector   25  Occ=0.000000D+00  E= 2.354123D-01
+              MO Center=  2.1D-01, -1.9D-01,  2.4D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.098099   2 C  py               45     -2.907232  10 C  s         
-    47      2.848200  10 C  py               15      2.304629   2 C  s         
-     7      0.884649   1 C  px               31     -0.862445   6 C  px        
-    37      0.628494   8 H  s                22      0.603328   4 H  s         
-     6      0.505571   1 C  s                50     -0.420262  11 H  s         
+    24      1.067295   5 H  s                52     -1.010884  12 H  s         
+    35     -0.821639   7 H  s                46      0.818231  10 C  px        
+    37      0.688129   8 H  s                 8      0.679111   1 C  py        
+    22     -0.606854   4 H  s                45      0.582270  10 C  s         
+    50      0.569575  11 H  s                32     -0.478875   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.506827D-01
-              MO Center= -6.3D-02, -5.0D-01,  3.0D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.552208D-01
+              MO Center= -2.5D-01, -3.9D-02, -9.8D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.583116   6 C  px                8      0.509326   1 C  py        
-    27     -0.464266   6 C  px                7     -0.451321   1 C  px        
-     3      0.396236   1 C  px               21     -0.373075   4 H  s         
-    43      0.363072  10 C  py               36     -0.349757   8 H  s         
-     4     -0.327812   1 C  py               32      0.311259   6 C  py        
+    15      2.865040   2 C  s                 6     -1.107597   1 C  s         
+    45     -1.080393  10 C  s                 7     -0.999504   1 C  px        
+    47      0.976522  10 C  py               30     -0.734682   6 C  s         
+    16     -0.607555   2 C  px                8     -0.532028   1 C  py        
+    48     -0.372476  10 C  pz               46      0.369648  10 C  px        
+
+ Vector   27  Occ=0.000000D+00  E= 3.451789D-01
+              MO Center=  3.0D-01, -1.4D-01,  1.0D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.785721   2 C  py               16      1.353015   2 C  px        
+     7      1.273833   1 C  px               32     -1.214199   6 C  py        
+    45     -1.212905  10 C  s                37      1.152435   8 H  s         
+    47      1.137936  10 C  py                6      1.121901   1 C  s         
+    35     -1.096919   7 H  s                18     -0.769832   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.331285D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.922818   6 C  s                16     -2.589260   2 C  px        
+    31     -2.433231   6 C  px               15     -2.326831   2 C  s         
+    17      1.275152   2 C  py               32      1.167037   6 C  py        
+    18     -1.153418   2 C  pz               33     -0.984420   6 C  pz        
+     8     -0.851817   1 C  py               46      0.816288  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.503730D-01
+              MO Center= -4.0D-01,  9.5D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.587595  10 C  px                8      0.570993   1 C  py        
+    42      0.460732  10 C  px                4     -0.452806   1 C  py        
+     9     -0.370397   1 C  pz               23      0.365324   5 H  s         
+    51      0.355138  12 H  s                47     -0.348747  10 C  py        
+    15     -0.307453   2 C  s                27     -0.301877   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.898696D-01
+              MO Center= -3.7D-01, -5.7D-01,  1.7D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.073576   1 C  px                3     -0.705130   1 C  px        
+    16      0.640563   2 C  px               32     -0.559745   6 C  py        
+    46     -0.447155  10 C  px               31     -0.410456   6 C  px        
+     6      0.361328   1 C  s                48     -0.350689  10 C  pz        
+    27      0.322093   6 C  px               15     -0.302817   2 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.051904D-01
+              MO Center=  4.1D-01, -5.0D-02,  4.2D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.825847  10 C  py               29     -0.605292   6 C  pz        
+     9      0.570652   1 C  pz               33      0.553920   6 C  pz        
+    43     -0.448966  10 C  py               14     -0.385928   2 C  pz        
+    17      0.383969   2 C  py               16     -0.316344   2 C  px        
+    49     -0.283152  11 H  s                 5     -0.274476   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.176739D-01
+              MO Center=  1.8D-01,  2.2D-01, -3.7D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.704313   2 C  px               47     -0.699186  10 C  py        
+    48      0.652873  10 C  pz                8      0.609333   1 C  py        
+    15     -0.574951   2 C  s                43      0.504223  10 C  py        
+     7      0.489438   1 C  px               44     -0.482764  10 C  pz        
+    30     -0.434255   6 C  s                18      0.414698   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.675241D-01
+              MO Center= -2.9D-01,  1.5D-01, -9.6D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.925178  10 C  pz                9     -0.739680   1 C  pz        
+    47      0.610706  10 C  py               44     -0.583757  10 C  pz        
+     8     -0.579820   1 C  py                5      0.457025   1 C  pz        
+    19     -0.342230   3 H  s                38      0.340940   9 H  s         
+     4      0.318652   1 C  py               21      0.310629   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.157072D-01
+              MO Center=  5.9D-01, -2.4D-01,  3.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.687543   6 C  pz               29     -0.607227   6 C  pz        
+    17     -0.574658   2 C  py               32      0.539771   6 C  py        
+    16      0.526699   2 C  px               30     -0.504368   6 C  s         
+    28     -0.479348   6 C  py               48     -0.458111  10 C  pz        
+     9     -0.323762   1 C  pz               14      0.323432   2 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.426575D-01
+              MO Center=  3.9D-01, -7.0D-02,  1.6D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.820284   2 C  px               17      0.750370   2 C  py        
+    13     -0.643651   2 C  py               47      0.629283  10 C  py        
+    30     -0.554495   6 C  s                 8      0.515080   1 C  py        
+    34      0.475136   7 H  s                48     -0.450304  10 C  pz        
+     9     -0.399144   1 C  pz               51     -0.377378  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.522373D-01
+              MO Center=  9.1D-01, -4.7D-01,  4.7D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.647380   1 C  px               36     -0.644542   8 H  s         
+    12     -0.589166   2 C  px               31      0.488971   6 C  px        
+    17      0.472807   2 C  py               16      0.466195   2 C  px        
+    30      0.456261   6 C  s                34     -0.433332   7 H  s         
+    27     -0.409264   6 C  px               46      0.343826  10 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.818311D-01
+              MO Center= -9.9D-02, -3.3D-01,  2.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.543981   2 C  pz                9     -1.012345   1 C  pz        
+    16      1.003324   2 C  px               30     -0.948077   6 C  s         
+    45      0.741637  10 C  s                46     -0.703894  10 C  px        
+    14     -0.629843   2 C  pz                6      0.571105   1 C  s         
+    17     -0.543069   2 C  py                7     -0.490125   1 C  px        
+
+ Vector   38  Occ=0.000000D+00  E= 9.327498D-01
+              MO Center= -1.8D-01, -2.9D-02, -7.7D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.196950   1 C  py               16      1.176156   2 C  px        
+    17     -1.100208   2 C  py               48      0.997394  10 C  pz        
+    30     -0.880084   6 C  s                46     -0.822787  10 C  px        
+     9      0.725259   1 C  pz               47      0.717081  10 C  py        
+    22     -0.709589   4 H  s                50     -0.703432  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.760616D-01
+              MO Center= -6.5D-01,  1.6D-02, -3.0D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.911431   2 C  px               30     -0.810619   6 C  s         
+    18      0.692473   2 C  pz               20     -0.556807   3 H  s         
+     9     -0.547649   1 C  pz               19      0.534671   3 H  s         
+     8      0.521225   1 C  py               17     -0.498545   2 C  py        
+    38      0.483004   9 H  s                21      0.474869   4 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.933245D-01
+              MO Center=  1.9D-01,  9.0D-02, -7.6D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.429770  10 C  px               17     -1.017008   2 C  py        
+    16     -0.931383   2 C  px               52     -0.898312  12 H  s         
+     6     -0.782865   1 C  s                 9     -0.770421   1 C  pz        
+     8      0.761739   1 C  py               24      0.701902   5 H  s         
+    37     -0.696419   8 H  s                42     -0.684997  10 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.042078D+00
+              MO Center= -6.2D-01, -3.9D-02, -2.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.829987   3 H  s                18      0.698303   2 C  pz        
+    19     -0.636759   3 H  s                50     -0.531453  11 H  s         
+    39      0.525216   9 H  s                37     -0.520112   8 H  s         
+    21      0.516335   4 H  s                22     -0.485392   4 H  s         
+    49      0.486858  11 H  s                31      0.478652   6 C  px        
+
+ Vector   42  Occ=0.000000D+00  E= 1.055991D+00
+              MO Center=  6.5D-01, -4.7D-01,  4.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.386727   6 C  py               35      1.231207   7 H  s         
+    37     -1.229881   8 H  s                31      0.890104   6 C  px        
+    46     -0.791264  10 C  px               22      0.760418   4 H  s         
+    28     -0.684336   6 C  py                8     -0.596346   1 C  py        
+    52      0.550540  12 H  s                33     -0.546878   6 C  pz        
+
+ Vector   43  Occ=0.000000D+00  E= 1.084066D+00
+              MO Center= -4.9D-01,  3.6D-01, -7.7D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.131781   9 H  s                20     -0.908734   3 H  s         
+    50     -0.748296  11 H  s                38     -0.742250   9 H  s         
+    22      0.686043   4 H  s                19      0.543263   3 H  s         
+    48      0.490216  10 C  pz                9     -0.454411   1 C  pz        
+    49      0.437489  11 H  s                44     -0.423437  10 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.088084D+00
+              MO Center= -4.4D-01, -2.1D-01,  1.9D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.818113   5 H  s                24     -0.619275   5 H  s         
+    32     -0.591250   6 C  py               51     -0.577395  12 H  s         
+    46      0.508874  10 C  px               31     -0.491401   6 C  px        
+    49      0.478910  11 H  s                21     -0.471408   4 H  s         
+    22      0.456677   4 H  s                50     -0.424868  11 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.115795D+00
+              MO Center=  1.2D-01, -2.0D-01,  1.3D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.027148   5 H  s                51     -0.750417  12 H  s         
+    52      0.745699  12 H  s                23     -0.718672   5 H  s         
+    35     -0.617828   7 H  s                30      0.549089   6 C  s         
+    37     -0.522676   8 H  s                 6     -0.503326   1 C  s         
+    31      0.493092   6 C  px               16     -0.377387   2 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.147007D+00
+              MO Center= -1.1D-01,  4.9D-01, -3.7D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.030092  10 C  py               52     -0.962592  12 H  s         
+    17      0.709831   2 C  py               16     -0.620780   2 C  px        
+     6     -0.613478   1 C  s                50     -0.597093  11 H  s         
+    24      0.593858   5 H  s                46      0.595517  10 C  px        
+    31     -0.568723   6 C  px               38      0.529424   9 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.164027D+00
+              MO Center= -4.6D-03, -2.9D-01,  2.1D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.609347   2 C  px               30     -1.581968   6 C  s         
+    31      1.374073   6 C  px               17     -1.280010   2 C  py        
+    18      1.137912   2 C  pz               45      0.861685  10 C  s         
+     8      0.780376   1 C  py               35     -0.721587   7 H  s         
+    15      0.637469   2 C  s                12     -0.633764   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.429022D+00
+              MO Center=  5.0D-01, -3.4D-01,  2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.333852   6 C  s                26     -1.262352   6 C  s         
+    11     -0.926891   2 C  s                15      0.880468   2 C  s         
+    16     -0.847187   2 C  px               37     -0.627464   8 H  s         
+    35     -0.600171   7 H  s                 2     -0.549149   1 C  s         
+    45      0.544277  10 C  s                41     -0.528306  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.516723D+00
+              MO Center=  6.6D-01, -4.5D-01,  3.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.085221   2 C  py               32     -2.266026   6 C  py        
+    16      2.242802   2 C  px               45     -1.600459  10 C  s         
+    31     -1.444275   6 C  px               18     -1.344627   2 C  pz        
+     6      1.303541   1 C  s                33      1.042896   6 C  pz        
+     7      0.823577   1 C  px               35     -0.822778   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.752900D+00
+              MO Center=  4.3D-01, -2.5D-01,  1.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.625222   6 C  s                 6     -2.193802   1 C  s         
+    16     -1.828108   2 C  px               45     -1.766185  10 C  s         
+    15     -1.641726   2 C  s                26     -1.283514   6 C  s         
+     2      0.985154   1 C  s                41      0.971698  10 C  s         
+    31     -0.829272   6 C  px               32      0.733892   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.904019D+00
+              MO Center=  1.4D-01, -6.5D-03,  3.8D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.100688   2 C  s                45     -2.935674  10 C  s         
+    30     -2.386642   6 C  s                 6     -2.251843   1 C  s         
+    11     -1.651593   2 C  s                41      1.039091  10 C  s         
+     2      0.785191   1 C  s                31      0.645302   6 C  px        
+    47      0.563094  10 C  py                7     -0.547322   1 C  px        
+
+ Vector   52  Occ=0.000000D+00  E= 2.044200D+00
+              MO Center= -5.8D-01,  8.0D-02, -1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.259619   1 C  s                45     -3.844499  10 C  s         
+    17      2.180400   2 C  py               16      1.652074   2 C  px        
+     2     -1.555321   1 C  s                41      1.439592  10 C  s         
+    18     -0.872645   2 C  pz                7      0.797170   1 C  px        
+    32     -0.794081   6 C  py               47      0.761177  10 C  py        
 
 
  center of mass
  --------------
- x =  -0.01123507 y =   0.05147563 z =   0.05523668
+ x =   0.16327898 y =  -0.23927239 z =   0.11386603
 
  moments of inertia (a.u.)
  ------------------
-         200.496166891693          -4.052509963405          18.648449264392
-          -4.052509963405         213.798315769062           0.089983744346
-          18.648449264392           0.089983744346         387.779808318731
+         209.234174864413         -23.134261387598         -22.066254053011
+         -23.134261387598         248.573236870755          74.740720972032
+         -22.066254053011          74.740720972032         340.197243835579
 
      Multipole analysis of the density
      ---------------------------------
@@ -130426,19 +223412,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.023188      0.192199      0.192199     -0.407585
-     1   0 1 0     -0.202681     -0.195926     -0.195926      0.189172
-     1   0 0 1     -0.078644     -0.738866     -0.738866      1.399087
+     1   1 0 0     -0.159718     -2.134900     -2.134900      4.110082
+     1   0 1 0      0.045776      3.641859      3.641859     -7.237942
+     1   0 0 1     -0.112451     -1.493160     -1.493160      2.873870
 
-     2   2 0 0    -18.853963    -75.186772    -75.186772    131.519581
-     2   1 1 0      0.057383     -1.239699     -1.239699      2.536781
-     2   1 0 1     -0.164937      5.852695      5.852695    -11.870327
-     2   0 2 0    -19.202077    -69.932252    -69.932252    120.662427
-     2   0 1 1     -0.167925      0.058503      0.058503     -0.284932
-     2   0 0 2    -20.855851    -16.666465    -16.666465     12.477078
+     2   2 0 0    -19.125784    -71.370764    -71.370764    123.615745
+     2   1 1 0      0.369228     -7.137031     -7.137031     14.643290
+     2   1 0 1      0.058126     -6.719281     -6.719281     13.496688
+     2   0 2 0    -19.447051    -60.094757    -60.094757    100.742463
+     2   0 1 1     -0.566655     23.508728     23.508728    -47.584112
+     2   0 0 2    -20.493194    -30.847338    -30.847338     41.201482
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -130459,28 +223506,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.452304  -1.242330   0.275817    0.000459  -0.001162  -0.000445
-   2 C      -0.014845   0.257849   0.166971    0.000111  -0.000147   0.002470
-   3 H      -2.753262  -2.230234  -1.529619   -0.000441  -0.000865  -0.000375
-   4 H      -4.074373  -0.015227   0.621128    0.001656  -0.000223  -0.000792
-   5 H      -2.369413  -2.703047   1.744967    0.000168  -0.001305  -0.001332
-   6 C       2.323167  -1.331663  -0.195345   -0.000215   0.000853   0.001533
-   7 H       2.442056  -2.874706   1.177758    0.000606   0.001155   0.000070
-   8 H       4.058315  -0.214405  -0.098292    0.000307  -0.000694   0.000281
-   9 H       2.147926  -2.131109  -2.093366   -0.006023   0.006911   0.002189
-  10 C       0.107179   2.768887   0.035887    0.000907  -0.000624  -0.000686
-  11 H      -1.562022   3.952841   0.110955    0.000475  -0.001295  -0.000768
-  12 H       1.924009   3.688597  -0.234423    0.001991  -0.002604  -0.002146
+   1 C      -2.260789  -1.552126   0.365673   -0.000231   0.000764  -0.002135
+   2 C       0.304782  -0.285751   0.278332   -0.000798   0.001381  -0.001125
+   3 H      -2.892564  -2.085073  -1.545364   -0.002126  -0.001109  -0.001062
+   4 H      -3.692204  -0.265156   1.134651    0.000107   0.000147  -0.001272
+   5 H      -2.190236  -3.257914   1.521915    0.001577   0.001778  -0.001318
+   6 C       2.419436  -1.317617   1.156673   -0.000305   0.000316  -0.005586
+   7 H       2.400707  -3.087237   2.174063   -0.002366   0.004166  -0.000592
+   8 H       4.217320  -0.360098   0.910821   -0.000995   0.001802  -0.002433
+   9 H       0.025322   1.457496  -3.143375    0.005410  -0.015097   0.006621
+  10 C       0.378426   2.127508  -1.214883   -0.000869   0.001713   0.001995
+  11 H      -1.041014   3.487123  -0.539837    0.001239   0.002755   0.007040
+  12 H       2.231624   3.040833  -1.153775   -0.000644   0.001385  -0.000133
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     2
- neb: final energy  -156.37093475782189     
+ neb: final energy  -156.36924635889085     
  neb: running bead                     3
 
                                  NWChem DFT Module
@@ -130490,6 +223537,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -130506,9 +223563,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -130537,7 +223594,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -130549,315 +223606,569 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    925.8
-   Time prior to 1st pass:    925.8
+   Time after variat. SCF:    145.9
+   Time prior to 1st pass:    145.9
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214184
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.929D+05 #integrals = 8.788D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1142228
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3609820935 -2.76D+02  1.15D-04  3.16D-05   926.5
- d= 0,ls=0.0,diis     2   -156.3609896809 -7.59D-06  2.05D-05  3.41D-07   926.8
- d= 0,ls=0.0,diis     3   -156.3609897303 -4.94D-08  8.90D-06  3.30D-07   927.1
- d= 0,ls=0.0,diis     4   -156.3609897715 -4.11D-08  2.47D-06  1.75D-08   927.4
- d= 0,ls=0.0,diis     5   -156.3609897733 -1.88D-09  9.17D-07  3.68D-09   927.7
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3609897738 -4.83D-10  1.46D-07  3.30D-11   928.0
- d= 0,ls=0.0,diis     7   -156.3609897738 -7.05D-12  2.65D-08  5.03D-13   928.3
+ d= 0,ls=0.0,diis     1   -156.3711865514 -2.76D+02  2.94D-05  1.76D-06   146.0
+ d= 0,ls=0.0,diis     2   -156.3711868433 -2.92D-07  1.60D-05  2.94D-07   146.0
+ d= 0,ls=0.0,diis     3   -156.3711868280  1.53D-08  9.54D-06  4.09D-07   146.1
 
 
-         Total DFT energy =     -156.360989773832
-      One electron energy =     -446.189020205379
-           Coulomb energy =      194.370662687273
-    Exchange-Corr. energy =      -24.603142511120
- Nuclear repulsion energy =      120.060510255393
+         Total DFT energy =     -156.371186827998
+      One electron energy =     -445.410320600527
+           Coulomb energy =      193.978699994770
+    Exchange-Corr. energy =      -24.599528761623
+ Nuclear repulsion energy =      119.659962539383
 
- Numeric. integr. density =       31.999980005037
+ Numeric. integr. density =       31.999991352618
 
-     Total iterative time =      2.5s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009813D+01
-              MO Center=  5.2D-02,  1.5D+00,  1.6D-02, r^2= 3.1D-02
+ Vector    1  Occ=2.000000D+00  E=-1.012793D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.4D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985200  10 C  s         
+    10      0.985430   2 C  s                11      0.110134   2 C  s         
+    15     -0.095778   2 C  s                30      0.033383   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.094032D-01
-              MO Center=  5.5D-02,  5.0D-02,  4.2D-02, r^2= 1.7D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011362D+01
+              MO Center= -1.2D+00, -8.0D-01,  1.9D-01, r^2= 1.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.341102   2 C  s                30      0.252464   6 C  s         
-     6      0.221911   1 C  s                45      0.184524  10 C  s         
-    11      0.168305   2 C  s                10     -0.162141   2 C  s         
+     1      0.980643   1 C  s                 2      0.112183   1 C  s         
+    40     -0.103790  10 C  s                 6     -0.095112   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.918969D-01
-              MO Center= -5.0D-01, -5.4D-01,  7.8D-02, r^2= 2.6D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011110D+01
+              MO Center=  1.8D-01,  1.1D+00, -6.4D-01, r^2= 1.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.536231   1 C  s                30     -0.354302   6 C  s         
-     1     -0.175780   1 C  s                 2      0.166375   1 C  s         
+    40      0.980544  10 C  s                41      0.111767  10 C  s         
+     1      0.102518   1 C  s                45     -0.093198  10 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.770076D-01
-              MO Center=  3.5D-01,  3.8D-01, -1.9D-04, r^2= 2.6D+00
+ Vector    4  Occ=2.000000D+00  E=-1.009990D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.2D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.413498  10 C  s                30      0.400297   6 C  s         
-    13     -0.194037   2 C  py               41     -0.169271  10 C  s         
-    40      0.161748  10 C  s         
+    25      0.985132   6 C  s                26      0.106538   6 C  s         
+    30     -0.081394   6 C  s                15      0.025521   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.173171D-01
-              MO Center=  4.0D-02,  4.2D-01,  4.0D-02, r^2= 3.5D+00
+ Vector    5  Occ=2.000000D+00  E=-8.054610D-01
+              MO Center=  1.2D-01, -1.2D-01,  5.6D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.477059   2 C  s                45     -0.285252  10 C  s         
-    43     -0.203762  10 C  py               30     -0.202397   6 C  s         
-     6     -0.186603   1 C  s                27     -0.150183   6 C  px        
+    15      0.332687   2 C  s                45      0.244703  10 C  s         
+     6      0.233129   1 C  s                30      0.196146   6 C  s         
+    11      0.171341   2 C  s                10     -0.162313   2 C  s         
+    26      0.112531   6 C  s                40     -0.102508  10 C  s         
+    25     -0.101883   6 C  s                41      0.101658  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.528788D-01
-              MO Center=  4.6D-02,  3.4D-01,  6.5D-02, r^2= 3.3D+00
+ Vector    6  Occ=2.000000D+00  E=-6.907470D-01
+              MO Center= -5.5D-01, -6.1D-02, -1.2D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.252889  10 C  px               12      0.191014   2 C  px        
-    28      0.186227   6 C  py               46      0.163067  10 C  px        
-    49     -0.158342  11 H  s         
+     6      0.502690   1 C  s                45     -0.415998  10 C  s         
+     1     -0.164520   1 C  s                 2      0.155563   1 C  s         
+    40      0.135782  10 C  s                41     -0.127647  10 C  s         
+    13     -0.100545   2 C  py               23      0.099933   5 H  s         
+    12     -0.098299   2 C  px               19      0.093075   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.445078D-01
-              MO Center=  5.9D-03,  1.1D-01,  8.8D-02, r^2= 3.5D+00
+ Vector    7  Occ=2.000000D+00  E=-6.787001D-01
+              MO Center=  4.9D-01, -1.3D-01,  1.3D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.214961   2 C  py               27      0.209673   6 C  px        
-    43     -0.202511  10 C  py                3     -0.174500   1 C  px        
-    21      0.152442   4 H  s                36      0.151591   8 H  s         
+    30      0.415116   6 C  s                45     -0.348800  10 C  s         
+     6     -0.223154   1 C  s                26      0.172431   6 C  s         
+    25     -0.163834   6 C  s                12      0.152876   2 C  px        
+    40      0.113616  10 C  s                41     -0.108747  10 C  s         
+    34      0.096821   7 H  s                13     -0.094235   2 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.358636D-01
-              MO Center=  7.8D-02, -5.3D-01, -6.4D-02, r^2= 2.9D+00
+ Vector    8  Occ=2.000000D+00  E=-5.189256D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.255426   6 C  pz                5      0.199050   1 C  pz        
-    33      0.181604   6 C  pz               38     -0.177402   9 H  s         
-    39     -0.159053   9 H  s         
+    15      0.468617   2 C  s                30     -0.281302   6 C  s         
+    45     -0.193658  10 C  s                 6     -0.186585   1 C  s         
+    27     -0.179082   6 C  px                3      0.144480   1 C  px        
+    43     -0.141584  10 C  py               11      0.138217   2 C  s         
+    10     -0.134456   2 C  s                36     -0.125280   8 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.877063D-01
-              MO Center= -4.7D-01, -7.9D-01, -1.2D-01, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.518475D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.5D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.306692   1 C  pz                9      0.244921   1 C  pz        
-    29     -0.217115   6 C  pz               19     -0.209820   3 H  s         
-    20     -0.196986   3 H  s                33     -0.174426   6 C  pz        
+    28      0.227929   6 C  py                3     -0.169495   1 C  px        
+    34     -0.158910   7 H  s                32      0.144914   6 C  py        
+    13      0.143267   2 C  py               12      0.136948   2 C  px        
+    36      0.132989   8 H  s                42      0.127689  10 C  px        
+    35     -0.127044   7 H  s                27      0.117203   6 C  px        
 
- Vector   13  Occ=2.000000D+00  E=-3.717612D-01
-              MO Center= -5.0D-01, -1.3D-02,  2.0D-01, r^2= 3.7D+00
+ Vector   10  Occ=2.000000D+00  E=-4.439820D-01
+              MO Center=  1.7D-01, -1.8D-01,  1.2D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.276417   1 C  py                8      0.217806   1 C  py        
-    42      0.202289  10 C  px               23     -0.172002   5 H  s         
-    21      0.170431   4 H  s                24     -0.168401   5 H  s         
-    22      0.157245   4 H  s                51      0.154798  12 H  s         
-    52      0.152229  12 H  s         
+    27      0.196674   6 C  px                4      0.193899   1 C  py        
+    42     -0.177628  10 C  px               12     -0.174569   2 C  px        
+    23     -0.153409   5 H  s                51     -0.147651  12 H  s         
+     8      0.138580   1 C  py               30      0.133269   6 C  s         
+    43     -0.132609  10 C  py               46     -0.130819  10 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.615148D-01
-              MO Center=  6.4D-01, -3.0D-01,  7.9D-02, r^2= 2.9D+00
+ Vector   11  Occ=2.000000D+00  E=-4.336605D-01
+              MO Center= -4.7D-01,  2.7D-01, -3.5D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.264899   6 C  py               13     -0.237513   2 C  py        
-    32      0.213150   6 C  py               43      0.208822  10 C  py        
-    36      0.184057   8 H  s                37      0.184202   8 H  s         
-    35     -0.159051   7 H  s                34     -0.150604   7 H  s         
+    44      0.224605  10 C  pz                5      0.181522   1 C  pz        
+    48      0.163524  10 C  pz               38     -0.161782   9 H  s         
+    39     -0.145517   9 H  s                 4      0.136517   1 C  py        
+    43      0.134370  10 C  py                9      0.132774   1 C  pz        
+    49      0.130068  11 H  s                21      0.128127   4 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.302113D-01
-              MO Center=  4.4D-02,  2.2D-01,  4.9D-02, r^2= 3.1D+00
+ Vector   12  Occ=2.000000D+00  E=-3.863329D-01
+              MO Center= -8.0D-01,  7.0D-02, -3.6D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.291771   2 C  px                3     -0.224315   1 C  px        
-    27     -0.219896   6 C  px               16      0.205741   2 C  px        
-     7     -0.184857   1 C  px               31     -0.173367   6 C  px        
-    42     -0.169537  10 C  px               50      0.163686  11 H  s         
+     5      0.266515   1 C  pz                9      0.213090   1 C  pz        
+    44     -0.203524  10 C  pz               19     -0.185483   3 H  s         
+    20     -0.170612   3 H  s                48     -0.162316  10 C  pz        
+    38      0.158197   9 H  s                43     -0.152566  10 C  py        
+    21      0.151276   4 H  s                49     -0.142847  11 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.371554D-01
-              MO Center=  2.7D-02,  6.7D-01,  4.9D-02, r^2= 2.1D+00
+ Vector   13  Occ=2.000000D+00  E=-3.698815D-01
+              MO Center= -2.7D-01, -4.9D-01,  2.5D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.371681  10 C  pz               44      0.345385  10 C  pz        
-    18      0.318864   2 C  pz               14      0.307343   2 C  pz        
+     4      0.210011   1 C  py               23     -0.195543   5 H  s         
+    24     -0.183823   5 H  s                27     -0.180941   6 C  px        
+     8      0.169839   1 C  py               42      0.166428  10 C  px        
+     3     -0.152106   1 C  px                5     -0.145279   1 C  pz        
+    36     -0.140590   8 H  s                37     -0.137992   8 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.296992D-02
-              MO Center= -3.7D-02,  5.6D-01,  4.9D-02, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.622450D-01
+              MO Center=  2.0D-01,  4.5D-01, -2.1D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.618218   2 C  pz               48     -0.619222  10 C  pz        
-    20      0.406462   3 H  s                14      0.371503   2 C  pz        
-    39      0.355046   9 H  s                44     -0.326682  10 C  pz        
-     6     -0.161340   1 C  s         
+    42      0.257518  10 C  px               12     -0.231802   2 C  px        
+    46      0.215250  10 C  px                3      0.179180   1 C  px        
+    51      0.169627  12 H  s                27      0.167273   6 C  px        
+    52      0.165664  12 H  s                16     -0.144600   2 C  px        
+    50     -0.144031  11 H  s                 7      0.137690   1 C  px        
 
- Vector   18  Occ=0.000000D+00  E= 1.172774D-01
-              MO Center=  5.4D-02, -4.4D-01,  8.8D-03, r^2= 6.0D+00
+ Vector   15  Occ=2.000000D+00  E=-3.337506D-01
+              MO Center=  2.9D-01, -2.1D-01,  1.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.244107   1 C  s                30      1.182179   6 C  s         
-    24     -0.733036   5 H  s                35     -0.661939   7 H  s         
-    39     -0.638327   9 H  s                37     -0.620096   8 H  s         
-    22     -0.607137   4 H  s                45      0.588328  10 C  s         
-    20     -0.577882   3 H  s                52     -0.561478  12 H  s         
+    13      0.244751   2 C  py               43     -0.216161  10 C  py        
+     3     -0.184389   1 C  px               17      0.168895   2 C  py        
+    47     -0.166710  10 C  py               35      0.160466   7 H  s         
+     4     -0.159428   1 C  py               44      0.158381  10 C  pz        
+    28     -0.150632   6 C  py               34      0.145695   7 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.590293D-01
-              MO Center=  4.4D-01, -2.3D-01,  1.1D-01, r^2= 5.5D+00
+ Vector   16  Occ=2.000000D+00  E=-2.410536D-01
+              MO Center=  6.0D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.944830   8 H  s                35     -0.720521   7 H  s         
-    22      0.708521   4 H  s                32     -0.705046   6 C  py        
-     8     -0.691123   1 C  py               52      0.688919  12 H  s         
-    24     -0.649628   5 H  s                39     -0.571435   9 H  s         
-    45     -0.496864  10 C  s                31     -0.486695   6 C  px        
+    33      0.331101   6 C  pz               29      0.304832   6 C  pz        
+    18      0.278184   2 C  pz               14      0.268949   2 C  pz        
+    32      0.181133   6 C  py               28      0.170054   6 C  py        
+    13      0.144233   2 C  py               17      0.141903   2 C  py        
+    39      0.132062   9 H  s                20      0.127946   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.694092D-01
-              MO Center= -3.7D-01,  6.8D-01,  1.2D-01, r^2= 5.1D+00
+ Vector   17  Occ=0.000000D+00  E= 3.664511D-02
+              MO Center=  5.2D-01, -3.5D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.160500  11 H  s                46      0.785208  10 C  px        
-    22      0.734066   4 H  s                52     -0.704563  12 H  s         
-     7      0.665982   1 C  px               35      0.497767   7 H  s         
-    31      0.408976   6 C  px               24     -0.386255   5 H  s         
-    16      0.360646   2 C  px               33     -0.359779   6 C  pz        
+    33     -0.553989   6 C  pz               18      0.528864   2 C  pz        
+    20      0.326832   3 H  s                14      0.324371   2 C  pz        
+    32     -0.313214   6 C  py               17      0.303871   2 C  py        
+    39      0.297693   9 H  s                29     -0.292451   6 C  pz        
+    22     -0.216108   4 H  s                50     -0.202070  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.790791D-01
-              MO Center= -1.3D-01,  6.1D-02, -2.3D-01, r^2= 5.7D+00
+ Vector   18  Occ=0.000000D+00  E= 1.188501D-01
+              MO Center= -2.2D-01,  5.1D-02, -1.3D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.044089  10 C  s                52     -0.879439  12 H  s         
-    20      0.804272   3 H  s                39      0.751136   9 H  s         
-    22      0.681951   4 H  s                 6     -0.651099   1 C  s         
-    33      0.617762   6 C  pz                9      0.592031   1 C  pz        
-    35     -0.592279   7 H  s                24     -0.532565   5 H  s         
+     6      1.249570   1 C  s                45      1.216345  10 C  s         
+    52     -0.666758  12 H  s                22     -0.663130   4 H  s         
+    24     -0.654872   5 H  s                30      0.646283   6 C  s         
+    50     -0.637153  11 H  s                20     -0.626065   3 H  s         
+    39     -0.628803   9 H  s                37     -0.543236   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.838046D-01
-              MO Center= -1.2D-01, -8.7D-01, -1.4D-01, r^2= 5.5D+00
+ Vector   19  Occ=0.000000D+00  E= 1.569139D-01
+              MO Center= -8.1D-02,  2.1D-01, -1.3D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.744331   1 C  s                30     -1.584119   6 C  s         
-    39      1.027002   9 H  s                24     -0.909444   5 H  s         
-    20     -0.775773   3 H  s                22     -0.666361   4 H  s         
-    37      0.664916   8 H  s                35      0.529792   7 H  s         
-    33      0.354005   6 C  pz               16      0.310871   2 C  px        
+    52      0.859469  12 H  s                46     -0.800387  10 C  px        
+    24      0.748077   5 H  s                50     -0.687839  11 H  s         
+    22     -0.650408   4 H  s                39     -0.639790   9 H  s         
+    37      0.571215   8 H  s                20     -0.516787   3 H  s         
+     8      0.484473   1 C  py                7     -0.436356   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.039024D-01
-              MO Center=  6.5D-02,  2.1D-01,  9.6D-02, r^2= 6.0D+00
+ Vector   20  Occ=0.000000D+00  E= 1.679353D-01
+              MO Center=  5.1D-01, -5.6D-01,  4.4D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.389930  10 C  s                50     -0.919257  11 H  s         
-    30     -0.885985   6 C  s                 9     -0.703315   1 C  pz        
-    37      0.704266   8 H  s                52     -0.701190  12 H  s         
-    35      0.692410   7 H  s                20     -0.668521   3 H  s         
-    33     -0.637050   6 C  pz               24      0.608677   5 H  s         
+    35      1.038828   7 H  s                37     -0.893001   8 H  s         
+    32      0.680596   6 C  py               24      0.674160   5 H  s         
+     8      0.586409   1 C  py               52     -0.444116  12 H  s         
+     6      0.441316   1 C  s                45     -0.427173  10 C  s         
+    22     -0.413453   4 H  s                50      0.406468  11 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.085348D-01
-              MO Center= -2.0D-01, -9.5D-01, -1.9D-01, r^2= 4.7D+00
+ Vector   21  Occ=0.000000D+00  E= 1.836320D-01
+              MO Center= -6.8D-01,  7.4D-02, -3.1D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.132305   3 H  s                 9      0.968529   1 C  pz        
-    39     -0.928510   9 H  s                35      0.889256   7 H  s         
-    33     -0.848296   6 C  pz               24     -0.682117   5 H  s         
-    22     -0.590194   4 H  s                30     -0.469509   6 C  s         
-    37      0.469725   8 H  s                15      0.340521   2 C  s         
+     6      1.750274   1 C  s                45     -1.569448  10 C  s         
+    20     -0.836883   3 H  s                24     -0.822357   5 H  s         
+    39      0.803551   9 H  s                22     -0.764189   4 H  s         
+    50      0.724874  11 H  s                52      0.703732  12 H  s         
+     7     -0.282421   1 C  px               47     -0.247395  10 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.333523D-01
-              MO Center=  1.6D-02,  6.2D-02,  2.5D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.900703D-01
+              MO Center=  2.8D-01, -1.7D-01, -1.3D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.950794   6 C  py               22      0.941082   4 H  s         
-    37     -0.924102   8 H  s                50     -0.854100  11 H  s         
-    24     -0.812183   5 H  s                35      0.800463   7 H  s         
-     8     -0.769642   1 C  py               46     -0.656001  10 C  px        
-    52      0.650871  12 H  s                15     -0.586173   2 C  s         
+    30      1.245660   6 C  s                39      0.846127   9 H  s         
+    37     -0.803453   8 H  s                35     -0.742792   7 H  s         
+    45     -0.715984  10 C  s                20      0.623086   3 H  s         
+    22     -0.594937   4 H  s                50     -0.559303  11 H  s         
+    52      0.530927  12 H  s                48      0.528091  10 C  pz        
 
- Vector   26  Occ=0.000000D+00  E= 2.579354D-01
-              MO Center= -1.2D-01, -3.3D-01,  1.9D-02, r^2= 3.7D+00
+ Vector   23  Occ=0.000000D+00  E= 2.000733D-01
+              MO Center= -5.7D-02, -2.5D-01,  2.2D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.835641   2 C  s                 6     -1.142802   1 C  s         
-    31      1.103124   6 C  px               30     -1.032188   6 C  s         
-     7     -0.942862   1 C  px               45     -0.745588  10 C  s         
-    17     -0.681673   2 C  py                8     -0.656724   1 C  py        
-    37     -0.447142   8 H  s                47      0.403536  10 C  py        
+    30      1.313439   6 C  s                35     -0.818332   7 H  s         
+    22      0.809113   4 H  s                 9     -0.774287   1 C  pz        
+    20     -0.777214   3 H  s                37     -0.681148   8 H  s         
+    45     -0.666352  10 C  s                50      0.628578  11 H  s         
+    52      0.542542  12 H  s                48     -0.519361  10 C  pz        
 
- Vector   27  Occ=0.000000D+00  E= 3.442945D-01
-              MO Center=  1.4D-01,  2.4D-01,  1.5D-02, r^2= 4.8D+00
+ Vector   24  Occ=0.000000D+00  E= 2.065937D-01
+              MO Center= -7.6D-01,  4.0D-01, -5.5D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.287297   2 C  px               46     -1.453896  10 C  px        
-    30     -1.177009   6 C  s                52      1.180528  12 H  s         
-     6      1.044574   1 C  s                50     -1.042277  11 H  s         
-    31      0.998028   6 C  px                8      0.945960   1 C  py        
-    32     -0.941361   6 C  py                7      0.855224   1 C  px        
+    39     -1.050434   9 H  s                50      1.052780  11 H  s         
+    20      0.988174   3 H  s                22     -0.832955   4 H  s         
+    48     -0.824039  10 C  pz                9      0.770591   1 C  pz        
+    47     -0.561701  10 C  py                8      0.349891   1 C  py        
+    52      0.255901  12 H  s                45     -0.250328  10 C  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.178512D-01
-              MO Center=  4.0D-02,  1.2D+00,  3.4D-02, r^2= 3.3D+00
+ Vector   25  Occ=0.000000D+00  E= 2.353177D-01
+              MO Center=  2.3D-01, -1.3D-01,  1.9D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.079130   2 C  py               45     -2.947275  10 C  s         
-    47      2.765430  10 C  py               15      2.295160   2 C  s         
-     7      0.890952   1 C  px               31     -0.799972   6 C  px        
-    37      0.578395   8 H  s                 6      0.562983   1 C  s         
-    22      0.528874   4 H  s                32     -0.393422   6 C  py        
+    24      1.039964   5 H  s                52     -1.040018  12 H  s         
+    46      0.835899  10 C  px               35     -0.780267   7 H  s         
+    37      0.714380   8 H  s                 8      0.671038   1 C  py        
+    22     -0.610077   4 H  s                50      0.558708  11 H  s         
+    45      0.520603  10 C  s                32     -0.476436   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.526625D-01
-              MO Center= -1.1D-01, -4.5D-01,  6.5D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.532321D-01
+              MO Center= -2.5D-01, -2.9D-02, -9.6D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.602886   6 C  px                8      0.583701   1 C  py        
-    27     -0.453249   6 C  px               43      0.384173  10 C  py        
-     7     -0.370500   1 C  px               21     -0.370227   4 H  s         
-     3      0.360316   1 C  px                4     -0.351303   1 C  py        
-    36     -0.335091   8 H  s                23      0.292832   5 H  s         
+    15      2.860175   2 C  s                 6     -1.118580   1 C  s         
+    45     -1.066540  10 C  s                 7     -0.989866   1 C  px        
+    47      0.951221  10 C  py               30     -0.728284   6 C  s         
+    16     -0.604141   2 C  px                8     -0.532098   1 C  py        
+    48     -0.412468  10 C  pz               18     -0.361512   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.454080D-01
+              MO Center=  2.9D-01, -1.5D-01,  1.1D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.790723   2 C  py               16      1.321906   2 C  px        
+     7      1.281561   1 C  px               32     -1.192978   6 C  py        
+    45     -1.175474  10 C  s                37      1.143209   8 H  s         
+    47      1.130836  10 C  py                6      1.114761   1 C  s         
+    35     -1.091092   7 H  s                18     -0.782874   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.331147D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.905451   6 C  s                16     -2.592149   2 C  px        
+    31     -2.419522   6 C  px               15     -2.321929   2 C  s         
+    17      1.244717   2 C  py               32      1.176304   6 C  py        
+    18     -1.166112   2 C  pz               33     -1.006243   6 C  pz        
+     8     -0.852281   1 C  py               46      0.815244  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.502566D-01
+              MO Center= -3.9D-01,  8.1D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.590367  10 C  px                8      0.564207   1 C  py        
+    42      0.457483  10 C  px                4     -0.447049   1 C  py        
+     9     -0.374589   1 C  pz               23      0.368406   5 H  s         
+    51      0.353912  12 H  s                47     -0.325598  10 C  py        
+    27     -0.310346   6 C  px               15     -0.288072   2 C  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.905274D-01
+              MO Center= -3.5D-01, -5.4D-01,  1.6D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.069694   1 C  px                3     -0.698181   1 C  px        
+    16      0.604731   2 C  px               32     -0.583042   6 C  py        
+    46     -0.454260  10 C  px               31     -0.409818   6 C  px        
+    48     -0.360878  10 C  pz                6      0.345508   1 C  s         
+    27      0.307951   6 C  px               34     -0.289369   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.027957D-01
+              MO Center=  3.9D-01, -4.5D-02,  3.1D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.804975  10 C  py               29     -0.596251   6 C  pz        
+     9      0.565267   1 C  pz               33      0.535079   6 C  pz        
+    43     -0.447969  10 C  py               14     -0.390174   2 C  pz        
+    17      0.366255   2 C  py               16     -0.344251   2 C  px        
+    49     -0.284814  11 H  s                 5     -0.266491   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.157472D-01
+              MO Center=  1.7D-01,  2.2D-01, -4.0D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.709766  10 C  py               16      0.702949   2 C  px        
+    48      0.670012  10 C  pz                8      0.606139   1 C  py        
+    15     -0.606452   2 C  s                43      0.502702  10 C  py        
+     7      0.494874   1 C  px               44     -0.477554  10 C  pz        
+    30     -0.431462   6 C  s                18      0.424196   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.677189D-01
+              MO Center= -3.4D-01,  1.3D-01, -8.9D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.912786  10 C  pz                9     -0.789397   1 C  pz        
+     8     -0.576135   1 C  py               44     -0.567696  10 C  pz        
+    47      0.561494  10 C  py                5      0.477066   1 C  pz        
+    19     -0.346058   3 H  s                38      0.341040   9 H  s         
+     4      0.330663   1 C  py               21      0.308466   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.139150D-01
+              MO Center=  6.4D-01, -2.9D-01,  3.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.747682   6 C  pz               29     -0.659072   6 C  pz        
+    32      0.518195   6 C  py               17     -0.497857   2 C  py        
+    28     -0.459655   6 C  py               16      0.431031   2 C  px        
+    48     -0.405000  10 C  pz               30     -0.384765   6 C  s         
+    14      0.336517   2 C  pz                9     -0.285856   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.424966D-01
+              MO Center=  3.2D-01, -1.4D-01,  1.5D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.856362   2 C  py               16      0.729391   2 C  px        
+    47      0.684415  10 C  py               13     -0.643336   2 C  py        
+     8      0.510590   1 C  py               48     -0.502137  10 C  pz        
+    34      0.482086   7 H  s                 7      0.447669   1 C  px        
+    30     -0.412060   6 C  s                51     -0.362923  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.510213D-01
+              MO Center=  9.5D-01, -5.2D-01,  4.9D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.649767   8 H  s                 7      0.645060   1 C  px        
+    12     -0.563003   2 C  px               31      0.524734   6 C  px        
+    30      0.502918   6 C  s                34     -0.458734   7 H  s         
+    17      0.443146   2 C  py               27     -0.432250   6 C  px        
+    16      0.391769   2 C  px               46      0.369382  10 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.866576D-01
+              MO Center= -7.9D-02, -2.0D-01,  1.4D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.527250   2 C  pz               16      1.183016   2 C  px        
+    30     -1.062162   6 C  s                 9     -1.047851   1 C  pz        
+    46     -0.760103  10 C  px               45      0.744242  10 C  s         
+     6      0.634010   1 C  s                14     -0.594945   2 C  pz        
+    20     -0.475481   3 H  s                48     -0.463767  10 C  pz        
+
+ Vector   38  Occ=0.000000D+00  E= 9.338219D-01
+              MO Center= -1.7D-01, -2.3D-02, -8.4D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.181299   1 C  py               16      1.185307   2 C  px        
+    17     -1.067523   2 C  py               48      0.971790  10 C  pz        
+    30     -0.871577   6 C  s                46     -0.852905  10 C  px        
+     9      0.739515   1 C  pz               22     -0.711019   4 H  s         
+    47      0.704209  10 C  py               50     -0.703376  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.745703D-01
+              MO Center= -6.1D-01,  7.4D-02, -3.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.948078   2 C  px               30     -0.805201   6 C  s         
+    18      0.640619   2 C  pz               19      0.521677   3 H  s         
+     8      0.494459   1 C  py               20     -0.492679   3 H  s         
+    38      0.492083   9 H  s                17     -0.480545   2 C  py        
+    21      0.479391   4 H  s                49      0.460039  11 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.939907D-01
+              MO Center=  1.7D-01,  9.0D-03, -4.4D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.388599  10 C  px               17     -1.032450   2 C  py        
+    16     -0.879815   2 C  px               52     -0.861494  12 H  s         
+     8      0.806977   1 C  py                9     -0.775538   1 C  pz        
+     6     -0.760593   1 C  s                24      0.732192   5 H  s         
+    37     -0.700982   8 H  s                35      0.676478   7 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042180D+00
+              MO Center= -6.0D-01,  1.6D-02, -3.1D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.804919   3 H  s                18      0.696556   2 C  pz        
+    19     -0.624071   3 H  s                39      0.560108   9 H  s         
+    50     -0.559583  11 H  s                21      0.509726   4 H  s         
+    38     -0.498928   9 H  s                49      0.496514  11 H  s         
+    37     -0.486961   8 H  s                22     -0.482510   4 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.054839D+00
+              MO Center=  6.9D-01, -4.7D-01,  4.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.400905   6 C  py               35      1.246756   7 H  s         
+    37     -1.224257   8 H  s                31      0.872636   6 C  px        
+    46     -0.786348  10 C  px               22      0.735884   4 H  s         
+    28     -0.694026   6 C  py                8     -0.588242   1 C  py        
+    33     -0.549795   6 C  pz               52      0.548474  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.081654D+00
+              MO Center= -6.5D-01,  3.5D-01, -7.5D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.112284   9 H  s                20     -0.954171   3 H  s         
+    50     -0.824072  11 H  s                22      0.756271   4 H  s         
+    38     -0.719770   9 H  s                19      0.565641   3 H  s         
+     9     -0.519012   1 C  pz               48      0.515889  10 C  pz        
+    49      0.491164  11 H  s                44     -0.435507  10 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.088882D+00
+              MO Center= -3.4D-01, -2.8D-01,  2.0D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.846318   5 H  s                24     -0.653187   5 H  s         
+    51     -0.621490  12 H  s                32     -0.595078   6 C  py        
+    46      0.496939  10 C  px               31     -0.490322   6 C  px        
+    17     -0.466107   2 C  py               49      0.421107  11 H  s         
+    16     -0.417076   2 C  px               21     -0.402464   4 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.114407D+00
+              MO Center=  3.0D-01, -8.9D-02,  9.7D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.956830   5 H  s                52      0.851942  12 H  s         
+    51     -0.797905  12 H  s                23     -0.683901   5 H  s         
+    35     -0.626306   7 H  s                37     -0.590207   8 H  s         
+    31      0.570941   6 C  px               30      0.487306   6 C  s         
+     6     -0.457481   1 C  s                27     -0.383118   6 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.148018D+00
+              MO Center= -4.2D-01,  4.5D-01, -4.1D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.939817  10 C  py               52     -0.918309  12 H  s         
+    24      0.688243   5 H  s                 8      0.661827   1 C  py        
+    46      0.608309  10 C  px                6     -0.589036   1 C  s         
+    50     -0.580401  11 H  s                38      0.519413   9 H  s         
+    49      0.521201  11 H  s                39     -0.478578   9 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.164501D+00
+              MO Center=  1.2D-01, -2.7D-01,  2.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.693358   2 C  px               30     -1.632822   6 C  s         
+    31      1.417309   6 C  px               17     -1.357952   2 C  py        
+    18      1.225213   2 C  pz               45      0.788461  10 C  s         
+    35     -0.741874   7 H  s                 8      0.693377   1 C  py        
+    37     -0.677330   8 H  s                15      0.673596   2 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.427249D+00
+              MO Center=  4.9D-01, -3.3D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.316193   6 C  s                26     -1.257459   6 C  s         
+    11     -0.927272   2 C  s                15      0.886234   2 C  s         
+    16     -0.831970   2 C  px               37     -0.623622   8 H  s         
+    35     -0.596890   7 H  s                45      0.548382  10 C  s         
+     2     -0.544603   1 C  s                41     -0.537051  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.515710D+00
+              MO Center=  6.5D-01, -4.4D-01,  3.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.081583   2 C  py               32     -2.257762   6 C  py        
+    16      2.229729   2 C  px               45     -1.556925  10 C  s         
+    31     -1.424368   6 C  px               18     -1.340672   2 C  pz        
+     6      1.300875   1 C  s                33      1.027438   6 C  pz        
+     7      0.829852   1 C  px               35     -0.812184   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.749675D+00
+              MO Center=  4.4D-01, -2.5D-01,  1.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.668882   6 C  s                 6     -2.125969   1 C  s         
+    16     -1.824451   2 C  px               45     -1.779447  10 C  s         
+    15     -1.704856   2 C  s                26     -1.293690   6 C  s         
+    41      0.968861  10 C  s                 2      0.961461   1 C  s         
+    31     -0.849779   6 C  px               32      0.702927   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.907351D+00
+              MO Center=  1.0D-01, -3.2D-02,  3.5D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.042797   2 C  s                45     -2.873170  10 C  s         
+     6     -2.397485   1 C  s                30     -2.298897   6 C  s         
+    11     -1.643733   2 C  s                41      1.017085  10 C  s         
+     2      0.839666   1 C  s                31      0.616952   6 C  px        
+     7     -0.570759   1 C  px               47      0.525362  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.040504D+00
+              MO Center= -5.7D-01,  1.0D-01, -2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.196901   1 C  s                45     -3.894170  10 C  s         
+    17      2.178624   2 C  py               16      1.630119   2 C  px        
+     2     -1.542312   1 C  s                41      1.451279  10 C  s         
+    18     -0.905431   2 C  pz               32     -0.822310   6 C  py        
+     7      0.778243   1 C  px               47      0.742840  10 C  py        
 
 
  center of mass
  --------------
- x =  -0.02692388 y =   0.07240226 z =   0.11072899
+ x =   0.16391503 y =  -0.23757663 z =   0.10992277
 
  moments of inertia (a.u.)
  ------------------
-         198.705342852097          -8.498655761576          17.189781778384
-          -8.498655761576         211.577725427954           3.451608550732
-          17.189781778384           3.451608550732         383.230999530930
+         210.920559639911         -22.881644341104         -22.401118577438
+         -22.881644341104         249.813224256405          76.055685641811
+         -22.401118577438          76.055685641811         340.752899101882
 
      Multipole analysis of the density
      ---------------------------------
@@ -130866,19 +224177,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.037064      0.451814      0.451814     -0.940693
-     1   0 1 0     -0.204151     -0.565910     -0.565910      0.927668
-     1   0 0 1     -0.134482     -1.510278     -1.510278      2.886075
+     1   1 0 0     -0.158637     -2.138688     -2.138688      4.118739
+     1   0 1 0      0.046223      3.600268      3.600268     -7.154312
+     1   0 0 1     -0.120955     -1.420070     -1.420070      2.719186
 
-     2   2 0 0    -18.873658    -74.321084    -74.321084    129.768510
-     2   1 1 0      0.155223     -2.682103     -2.682103      5.519429
-     2   1 0 1     -0.071904      5.440864      5.440864    -10.953631
-     2   0 2 0    -19.407619    -69.256592    -69.256592    119.105566
-     2   0 1 1     -0.400784      1.070261      1.070261     -2.541305
-     2   0 0 2    -20.852758    -16.817586    -16.817586     12.782415
+     2   2 0 0    -19.103158    -71.401520    -71.401520    123.699883
+     2   1 1 0      0.325617     -7.043350     -7.043350     14.412318
+     2   1 0 1      0.082325     -6.812005     -6.812005     13.706335
+     2   0 2 0    -19.416888    -60.284824    -60.284824    101.152760
+     2   0 1 1     -0.649046     23.911485     23.911485    -48.472015
+     2   0 0 2    -20.486047    -31.196828    -31.196828     41.907609
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -130899,28 +224271,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.450627  -1.271852   0.315576    0.001269  -0.002531  -0.002259
-   2 C      -0.040982   0.282182   0.329515    0.001263  -0.001496   0.001095
-   3 H      -2.799301  -2.056341  -1.587383   -0.002279  -0.002837  -0.002054
-   4 H      -4.062817  -0.100291   0.831335    0.004304   0.000497  -0.001374
-   5 H      -2.315561  -2.899590   1.593807    0.000667  -0.002768  -0.002160
-   6 C       2.299958  -1.261172  -0.120548    0.000783  -0.000307   0.004022
-   7 H       2.367338  -3.016095   0.981690    0.001437   0.000004   0.006257
-   8 H       4.057961  -0.209310   0.159617    0.001825  -0.001078   0.000036
-   9 H       1.992556  -1.544844  -2.145556   -0.017395   0.019982   0.004629
-  10 C       0.097352   2.775637   0.029643    0.002330  -0.002098  -0.004892
-  11 H      -1.555277   3.975381   0.037030    0.001588  -0.003282   0.000447
-  12 H       1.940205   3.629988  -0.309582    0.004207  -0.004084  -0.003746
+   1 C      -2.258719  -1.552860   0.369927   -0.000233   0.000661  -0.001211
+   2 C       0.308018  -0.287976   0.269438   -0.000610   0.001104   0.000443
+   3 H      -2.879506  -2.076371  -1.545361   -0.001087  -0.000472  -0.000788
+   4 H      -3.692240  -0.264764   1.135958   -0.000382   0.000162  -0.001132
+   5 H      -2.199078  -3.262888   1.523342    0.000978   0.001141  -0.000979
+   6 C       2.420625  -1.315182   1.168732   -0.000096   0.000345  -0.002957
+   7 H       2.417374  -3.103154   2.161774   -0.001144   0.002161  -0.000838
+   8 H       4.222871  -0.366964   0.914642   -0.000740   0.001397  -0.002348
+   9 H       0.002988   1.548875  -3.186672    0.003117  -0.009581   0.004452
+  10 C       0.376456   2.129843  -1.233249   -0.000269   0.000672   0.001826
+  11 H      -1.058262   3.479428  -0.580915    0.000868   0.001497   0.003468
+  12 H       2.226320   3.048573  -1.152664   -0.000402   0.000912   0.000064
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     3
- neb: final energy  -156.36098977383176     
+ neb: final energy  -156.37118682799752     
  neb: running bead                     4
 
                                  NWChem DFT Module
@@ -130930,6 +224302,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -130946,9 +224328,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -130977,7 +224359,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -130989,317 +224371,568 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    929.0
-   Time prior to 1st pass:    929.0
+   Time after variat. SCF:    146.3
+   Time prior to 1st pass:    146.3
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214184
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.941D+05 #integrals = 8.817D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1142228
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3229415734 -2.77D+02  1.13D-04  2.32D-05   929.5
- d= 0,ls=0.0,diis     2   -156.3229466786 -5.11D-06  3.32D-05  8.75D-07   929.8
- d= 0,ls=0.0,diis     3   -156.3229466559  2.27D-08  1.74D-05  1.29D-06   930.1
- d= 0,ls=0.0,diis     4   -156.3229468217 -1.66D-07  3.56D-06  4.13D-08   930.4
- d= 0,ls=0.0,diis     5   -156.3229468265 -4.73D-09  1.25D-06  4.91D-09   930.7
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3229468271 -6.78D-10  2.34D-07  8.47D-11   931.0
- d= 0,ls=0.0,diis     7   -156.3229468272 -1.63D-11  5.37D-08  2.64D-12   931.3
+ d= 0,ls=0.0,diis     1   -156.3722436718 -2.76D+02  3.93D-05  3.19D-06   146.4
+ d= 0,ls=0.0,diis     2   -156.3722441854 -5.14D-07  8.74D-06  6.94D-08   146.4
 
 
-         Total DFT energy =     -156.322946827157
-      One electron energy =     -447.005575095651
-           Coulomb energy =      194.753142137836
-    Exchange-Corr. energy =      -24.588746831125
- Nuclear repulsion energy =      120.518232961782
+         Total DFT energy =     -156.372244185375
+      One electron energy =     -444.959452206378
+           Coulomb energy =      193.748789866654
+    Exchange-Corr. energy =      -24.593950765305
+ Nuclear repulsion energy =      119.432368919654
 
- Numeric. integr. density =       32.000019428881
+ Numeric. integr. density =       31.999998743330
 
-     Total iterative time =      2.3s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009340D+01
-              MO Center=  4.4D-02,  1.5D+00, -2.3D-02, r^2= 2.9D-02
+ Vector    1  Occ=2.000000D+00  E=-1.012908D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.4D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985405  10 C  s         
+    10      0.985487   2 C  s                11      0.110039   2 C  s         
+    15     -0.095227   2 C  s                30      0.033090   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.214194D-01
-              MO Center=  1.1D-01,  5.2D-02,  2.2D-02, r^2= 1.6D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011342D+01
+              MO Center= -1.2D+00, -7.7D-01,  1.7D-01, r^2= 1.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.370368   2 C  s                30      0.254664   6 C  s         
-     6      0.192972   1 C  s                10     -0.163808   2 C  s         
-    11      0.162853   2 C  s                45      0.161038  10 C  s         
+     1      0.974052   1 C  s                40     -0.154398  10 C  s         
+     2      0.111534   1 C  s                 6     -0.094780   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.958320D-01
-              MO Center= -6.5D-01, -5.0D-01,  1.0D-01, r^2= 2.4D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011174D+01
+              MO Center=  1.6D-01,  1.1D+00, -6.4D-01, r^2= 1.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.558671   1 C  s                30     -0.301960   6 C  s         
-     1     -0.182666   1 C  s                 2      0.172665   1 C  s         
+    40      0.973858  10 C  s                 1      0.153189   1 C  s         
+    41      0.110799  10 C  s                45     -0.091801  10 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.733519D-01
-              MO Center=  3.6D-01,  4.7D-01,  1.9D-02, r^2= 2.5D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010086D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.2D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.423097  10 C  s                30      0.400913   6 C  s         
-    13     -0.197240   2 C  py               41     -0.170483  10 C  s         
-    40      0.163956  10 C  s         
+    25      0.985112   6 C  s                26      0.106476   6 C  s         
+    30     -0.081066   6 C  s                15      0.025279   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.181417D-01
-              MO Center=  2.1D-01,  2.8D-01,  6.8D-02, r^2= 3.7D+00
+ Vector    5  Occ=2.000000D+00  E=-8.039881D-01
+              MO Center=  1.2D-01, -1.2D-01,  6.0D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.477753   2 C  s                45     -0.285227  10 C  s         
-    30     -0.246091   6 C  s                43     -0.185675  10 C  py        
-     6     -0.182199   1 C  s                27     -0.165152   6 C  px        
+    15      0.333184   2 C  s                45      0.241620  10 C  s         
+     6      0.237240   1 C  s                30      0.197270   6 C  s         
+    11      0.171424   2 C  s                10     -0.162104   2 C  s         
+    26      0.112930   6 C  s                25     -0.102258   6 C  s         
+    40     -0.101259  10 C  s                41      0.100626  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.651420D-01
-              MO Center=  2.2D-01, -1.9D-01,  9.2D-03, r^2= 3.2D+00
+ Vector    6  Occ=2.000000D+00  E=-6.903512D-01
+              MO Center= -5.3D-01, -1.8D-02, -1.5D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.178793  10 C  px               29     -0.167336   6 C  pz        
-    28      0.164315   6 C  py               12      0.155470   2 C  px        
-    34     -0.155292   7 H  s         
+     6      0.494795   1 C  s                45     -0.424921  10 C  s         
+     1     -0.162117   1 C  s                 2      0.153349   1 C  s         
+    40      0.138897  10 C  s                41     -0.130785  10 C  s         
+    13     -0.100924   2 C  py               23      0.098393   5 H  s         
+    12     -0.095399   2 C  px               19      0.091941   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.457785D-01
-              MO Center= -1.6D-02,  2.1D-01,  1.2D-01, r^2= 3.5D+00
+ Vector    7  Occ=2.000000D+00  E=-6.786824D-01
+              MO Center=  4.8D-01, -1.4D-01,  1.4D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.219802   2 C  py               43     -0.220446  10 C  py        
-    27      0.190302   6 C  px                3     -0.184728   1 C  px        
-    17      0.156710   2 C  py               45     -0.157428  10 C  s         
+    30      0.415494   6 C  s                45     -0.341874  10 C  s         
+     6     -0.234852   1 C  s                26      0.172349   6 C  s         
+    25     -0.163607   6 C  s                12      0.153858   2 C  px        
+    40      0.111432  10 C  s                41     -0.106739  10 C  s         
+    34      0.096012   7 H  s                36      0.093143   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.324912D-01
-              MO Center= -2.4D-01,  2.4D-02,  2.1D-02, r^2= 3.2D+00
+ Vector    8  Occ=2.000000D+00  E=-5.199550D-01
+              MO Center=  4.6D-01, -3.0D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.205162  10 C  px                5      0.184256   1 C  pz        
-    29      0.165961   6 C  pz               23      0.152692   5 H  s         
+    15      0.466099   2 C  s                30     -0.282592   6 C  s         
+    45     -0.188402  10 C  s                 6     -0.187318   1 C  s         
+    27     -0.179094   6 C  px                3      0.142340   1 C  px        
+    43     -0.140176  10 C  py               11      0.138524   2 C  s         
+    10     -0.134508   2 C  s                34     -0.126712   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.927576D-01
-              MO Center= -6.8D-01, -5.1D-01, -9.0D-02, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.515331D-01
+              MO Center=  4.6D-01, -3.0D-01,  2.4D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.290073   1 C  pz                9      0.231677   1 C  pz        
-    19     -0.207744   3 H  s                20     -0.195950   3 H  s         
-    29     -0.159398   6 C  pz        
+    28      0.226257   6 C  py                3     -0.172646   1 C  px        
+    34     -0.155753   7 H  s                13      0.148820   2 C  py        
+    32      0.144990   6 C  py               12      0.135204   2 C  px        
+    36      0.133445   8 H  s                42      0.130389  10 C  px        
+    35     -0.124710   7 H  s                27      0.120314   6 C  px        
 
- Vector   13  Occ=2.000000D+00  E=-3.734652D-01
-              MO Center= -3.5D-01,  6.4D-02,  1.9D-01, r^2= 3.9D+00
+ Vector   10  Occ=2.000000D+00  E=-4.438757D-01
+              MO Center=  1.5D-01, -1.9D-01,  1.3D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.260475   1 C  py               42      0.224500  10 C  px        
-     8      0.204822   1 C  py               23     -0.183023   5 H  s         
-    24     -0.178533   5 H  s                51      0.166785  12 H  s         
-    46      0.162726  10 C  px               52      0.161493  12 H  s         
+     4      0.197375   1 C  py               27      0.197010   6 C  px        
+    42     -0.177080  10 C  px               12     -0.176168   2 C  px        
+    23     -0.155204   5 H  s                51     -0.145315  12 H  s         
+     8      0.141450   1 C  py               46     -0.130367  10 C  px        
+    30      0.127237   6 C  s                43     -0.127825  10 C  py        
 
- Vector   14  Occ=2.000000D+00  E=-3.564019D-01
-              MO Center=  4.5D-01, -3.5D-01,  1.2D-01, r^2= 3.1D+00
+ Vector   11  Occ=2.000000D+00  E=-4.314473D-01
+              MO Center= -5.2D-01,  2.2D-01, -3.4D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.211610   1 C  px               28      0.210725   6 C  py        
-    13     -0.201433   2 C  py               37      0.198385   8 H  s         
-    36      0.186594   8 H  s                32      0.168517   6 C  py        
-    43      0.162850  10 C  py                7      0.160688   1 C  px        
-    27      0.158612   6 C  px               35     -0.150380   7 H  s         
+    44      0.215287  10 C  pz                5      0.198153   1 C  pz        
+    48      0.158275  10 C  pz               38     -0.152854   9 H  s         
+     9      0.145191   1 C  pz               39     -0.139230   9 H  s         
+    19     -0.135353   3 H  s                43      0.134062  10 C  py        
+     4      0.132515   1 C  py               14      0.131333   2 C  pz        
 
- Vector   15  Occ=2.000000D+00  E=-3.240521D-01
-              MO Center=  1.8D-01,  6.5D-02,  2.8D-02, r^2= 2.9D+00
+ Vector   12  Occ=2.000000D+00  E=-3.850611D-01
+              MO Center= -7.5D-01,  1.6D-01, -4.0D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.270114   2 C  px               16      0.204017   2 C  px        
-    27     -0.187515   6 C  px               28      0.176257   6 C  py        
-     3     -0.173896   1 C  px               29      0.164100   6 C  pz        
-    50      0.152905  11 H  s         
+     5      0.254466   1 C  pz               44     -0.217915  10 C  pz        
+     9      0.203552   1 C  pz               19     -0.177425   3 H  s         
+    48     -0.173419  10 C  pz               38      0.167872   9 H  s         
+    20     -0.162101   3 H  s                43     -0.155357  10 C  py        
+    21      0.150921   4 H  s                39      0.150128   9 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.238744D-01
-              MO Center=  1.2D-01,  6.6D-01, -8.0D-03, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.694006D-01
+              MO Center= -1.5D-01, -3.2D-01,  1.8D-01, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.377000  10 C  pz               44      0.343641  10 C  pz        
-    18      0.314950   2 C  pz               14      0.281760   2 C  pz        
-    33     -0.178905   6 C  pz               29     -0.173337   6 C  pz        
-    39      0.152040   9 H  s         
+     4      0.209048   1 C  py               42      0.204345  10 C  px        
+    23     -0.189051   5 H  s                24     -0.178630   5 H  s         
+     8      0.167158   1 C  py               46      0.158287  10 C  px        
+    27     -0.153164   6 C  px               51      0.146107  12 H  s         
+     5     -0.139504   1 C  pz               52      0.137658  12 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 2.976632D-02
-              MO Center= -7.9D-02,  5.4D-01,  1.6D-02, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.642544D-01
+              MO Center=  9.7D-02,  2.7D-01, -1.3D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.658527   2 C  pz               48     -0.592529  10 C  pz        
-    20      0.449283   3 H  s                39      0.391548   9 H  s         
-    14      0.375357   2 C  pz               44     -0.306595  10 C  pz        
-     6     -0.211760   1 C  s                 9      0.161070   1 C  pz        
-    37     -0.159092   8 H  s         
+    12      0.233589   2 C  px               42     -0.228219  10 C  px        
+    46     -0.192147  10 C  px                3     -0.189857   1 C  px        
+    27     -0.186313   6 C  px                7     -0.145944   1 C  px        
+    16      0.146162   2 C  px               51     -0.144684  12 H  s         
+    50      0.139338  11 H  s                52     -0.139120  12 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.069894D-01
-              MO Center=  3.4D-01, -6.0D-01, -1.4D-01, r^2= 4.9D+00
+ Vector   15  Occ=2.000000D+00  E=-3.338676D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.187257   6 C  s                 6      0.985167   1 C  s         
-    39     -0.885775   9 H  s                35     -0.704346   7 H  s         
-    24     -0.687689   5 H  s                20     -0.471051   3 H  s         
-    45      0.447236  10 C  s                52     -0.440860  12 H  s         
-    15      0.427973   2 C  s                37     -0.419877   8 H  s         
+    13      0.235343   2 C  py               43     -0.214772  10 C  py        
+     3     -0.193874   1 C  px               47     -0.166652  10 C  py        
+    17      0.162139   2 C  py                4     -0.157908   1 C  py        
+    35      0.156378   7 H  s                37     -0.150605   8 H  s         
+     7     -0.148731   1 C  px               28     -0.148499   6 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.494259D-01
-              MO Center=  2.5D-01,  1.5D-01,  7.2D-03, r^2= 5.5D+00
+ Vector   16  Occ=2.000000D+00  E=-2.412301D-01
+              MO Center=  6.0D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.953599   4 H  s                37      0.868482   8 H  s         
-     6     -0.842753   1 C  s                39     -0.759647   9 H  s         
-    52      0.660904  12 H  s                45     -0.591187  10 C  s         
-    33     -0.496916   6 C  pz               31     -0.478398   6 C  px        
-    32     -0.459584   6 C  py               47     -0.449504  10 C  py        
+    33      0.332357   6 C  pz               29      0.305919   6 C  pz        
+    18      0.274640   2 C  pz               14      0.265676   2 C  pz        
+    32      0.178254   6 C  py               28      0.166776   6 C  py        
+    13      0.150625   2 C  py               17      0.147096   2 C  py        
+    39      0.130879   9 H  s                20      0.128363   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.655234D-01
-              MO Center=  3.2D-01,  7.4D-02,  3.7D-02, r^2= 5.4D+00
+ Vector   17  Occ=0.000000D+00  E= 3.579640D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.966700  11 H  s                35      0.933834   7 H  s         
-    39     -0.680357   9 H  s                33     -0.653193   6 C  pz        
-    37     -0.651415   8 H  s                46      0.604964  10 C  px        
-    32      0.579463   6 C  py               52     -0.480538  12 H  s         
-     7      0.404912   1 C  px               24      0.350797   5 H  s         
+    33     -0.555723   6 C  pz               18      0.522891   2 C  pz        
+    14      0.322276   2 C  pz               20      0.310356   3 H  s         
+    17      0.308689   2 C  py               32     -0.306519   6 C  py        
+    39      0.301724   9 H  s                29     -0.294561   6 C  pz        
+    22     -0.221409   4 H  s                50     -0.205894  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.712323D-01
-              MO Center= -4.0D-01, -8.5D-02,  9.5D-02, r^2= 5.4D+00
+ Vector   18  Occ=0.000000D+00  E= 1.195375D-01
+              MO Center= -2.1D-01,  5.0D-02, -1.2D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.998856   5 H  s                52      0.911963  12 H  s         
-    22     -0.851572   4 H  s                30      0.680767   6 C  s         
-     7     -0.648949   1 C  px               39     -0.651694   9 H  s         
-    46     -0.539464  10 C  px                8      0.535018   1 C  py        
-    45     -0.502973  10 C  s                 9     -0.415622   1 C  pz        
+     6      1.254126   1 C  s                45      1.221608  10 C  s         
+    52     -0.681797  12 H  s                24     -0.663598   5 H  s         
+    22     -0.659011   4 H  s                30      0.648447   6 C  s         
+    50     -0.639318  11 H  s                20     -0.626792   3 H  s         
+    39     -0.615955   9 H  s                37     -0.544910   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.792210D-01
-              MO Center= -5.7D-01, -5.7D-01, -7.5D-02, r^2= 5.8D+00
+ Vector   19  Occ=0.000000D+00  E= 1.580127D-01
+              MO Center= -1.1D-01,  2.3D-01, -1.3D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.843365   1 C  s                20     -1.110934   3 H  s         
-    24     -0.948112   5 H  s                30     -0.942190   6 C  s         
-    45     -0.652955  10 C  s                37      0.541883   8 H  s         
-    52      0.520694  12 H  s                35      0.504255   7 H  s         
-    22     -0.471404   4 H  s                50      0.455986  11 H  s         
+    52     -0.861113  12 H  s                46      0.805414  10 C  px        
+    24     -0.733521   5 H  s                50      0.702579  11 H  s         
+    22      0.677094   4 H  s                39      0.628115   9 H  s         
+    37     -0.577051   8 H  s                20      0.529968   3 H  s         
+     8     -0.489695   1 C  py                7      0.447741   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.002693D-01
-              MO Center=  9.0D-01,  2.5D-01,  1.7D-01, r^2= 5.5D+00
+ Vector   20  Occ=0.000000D+00  E= 1.672614D-01
+              MO Center=  4.8D-01, -5.6D-01,  4.2D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.452227   6 C  s                45     -1.256783  10 C  s         
-    37     -1.082397   8 H  s                35     -0.911107   7 H  s         
-    50      0.908969  11 H  s                52      0.719815  12 H  s         
-    33      0.663427   6 C  pz               15     -0.459520   2 C  s         
-    17      0.398258   2 C  py               39      0.392394   9 H  s         
+    35      1.047020   7 H  s                37     -0.867703   8 H  s         
+    32      0.677074   6 C  py               24      0.632662   5 H  s         
+     8      0.560799   1 C  py                6      0.511189   1 C  s         
+    45     -0.503726  10 C  s                22     -0.433978   4 H  s         
+    50      0.414149  11 H  s                52     -0.403974  12 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.093245D-01
-              MO Center= -1.1D+00, -4.5D-01, -1.7D-01, r^2= 4.3D+00
+ Vector   21  Occ=0.000000D+00  E= 1.835905D-01
+              MO Center= -6.3D-01,  4.8D-02, -3.1D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.323452   3 H  s                 9      1.179895   1 C  pz        
-    22     -0.928332   4 H  s                45     -0.825373  10 C  s         
-    24     -0.652281   5 H  s                39     -0.508054   9 H  s         
-    50      0.487525  11 H  s                15      0.458771   2 C  s         
-    18     -0.410055   2 C  pz               35      0.373762   7 H  s         
+     6      1.715513   1 C  s                45     -1.568027  10 C  s         
+    24     -0.875595   5 H  s                20     -0.830392   3 H  s         
+    39      0.802084   9 H  s                52      0.721688  12 H  s         
+    50      0.712007  11 H  s                22     -0.701174   4 H  s         
+     7     -0.279133   1 C  px               37      0.271753   8 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.351148D-01
-              MO Center= -7.5D-02,  4.9D-02,  2.3D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.898796D-01
+              MO Center=  4.5D-01, -2.4D-01, -6.0D-02, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50     -0.982968  11 H  s                32      0.966319   6 C  py        
-    35      0.924666   7 H  s                24     -0.879551   5 H  s         
-    22      0.833064   4 H  s                 8     -0.744870   1 C  py        
-    37     -0.723819   8 H  s                46     -0.694437  10 C  px        
-    52      0.610056  12 H  s                30      0.559570   6 C  s         
+    30      1.353486   6 C  s                37     -0.859544   8 H  s         
+    35     -0.810414   7 H  s                39      0.810322   9 H  s         
+    45     -0.795701  10 C  s                20      0.571337   3 H  s         
+    52      0.568735  12 H  s                22     -0.544449   4 H  s         
+    24      0.514841   5 H  s                 6     -0.477669   1 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.569930D-01
-              MO Center= -2.1D-01, -3.4D-01,  8.7D-02, r^2= 3.7D+00
+ Vector   23  Occ=0.000000D+00  E= 2.003738D-01
+              MO Center= -3.0D-01, -3.0D-01,  1.7D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.791286   2 C  s                 6     -1.192570   1 C  s         
-    31      1.105897   6 C  px                7     -0.930699   1 C  px        
-    30     -0.919616   6 C  s                 8     -0.716401   1 C  py        
-    45     -0.698890  10 C  s                17     -0.678720   2 C  py        
-    37     -0.516102   8 H  s                47      0.417374  10 C  py        
+    30      1.195709   6 C  s                20     -0.891639   3 H  s         
+    22      0.876309   4 H  s                 9     -0.859962   1 C  pz        
+    35     -0.755048   7 H  s                50      0.614025  11 H  s         
+    37     -0.597940   8 H  s                45     -0.552072  10 C  s         
+    48     -0.510847  10 C  pz               24      0.466671   5 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.383689D-01
-              MO Center=  1.9D-01,  3.0D-01,  5.3D-03, r^2= 4.7D+00
+ Vector   24  Occ=0.000000D+00  E= 2.055659D-01
+              MO Center= -6.9D-01,  5.2D-01, -5.6D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.220863   2 C  px               46     -1.442659  10 C  px        
-    30     -1.247181   6 C  s                52      1.192101  12 H  s         
-    31      1.056061   6 C  px               50     -1.034265  11 H  s         
-     6      0.998764   1 C  s                 8      0.910417   1 C  py        
-    32     -0.900945   6 C  py                7      0.788585   1 C  px        
+    50     -1.099041  11 H  s                39      1.071384   9 H  s         
+    20     -0.903805   3 H  s                48      0.842444  10 C  pz        
+    22      0.813198   4 H  s                 9     -0.702201   1 C  pz        
+    47      0.595043  10 C  py                8     -0.360992   1 C  py        
+    30     -0.279774   6 C  s                52     -0.257922  12 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.048161D-01
-              MO Center=  4.1D-02,  1.1D+00,  1.2D-02, r^2= 3.3D+00
+ Vector   25  Occ=0.000000D+00  E= 2.350538D-01
+              MO Center=  2.4D-01, -7.3D-02,  1.5D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.989074   2 C  py               45     -2.924050  10 C  s         
-    47      2.649686  10 C  py               15      2.287214   2 C  s         
-     7      0.848562   1 C  px               31     -0.736577   6 C  px        
-     6      0.555707   1 C  s                37      0.553333   8 H  s         
-    48     -0.530787  10 C  pz               22      0.434971   4 H  s         
+    52     -1.067636  12 H  s                24      1.016355   5 H  s         
+    46      0.854020  10 C  px               37      0.743626   8 H  s         
+    35     -0.731738   7 H  s                 8      0.658155   1 C  py        
+    22     -0.618325   4 H  s                50      0.549561  11 H  s         
+    32     -0.471433   6 C  py                7     -0.453599   1 C  px        
 
- Vector   29  Occ=0.000000D+00  E= 6.490620D-01
-              MO Center= -6.0D-02, -5.7D-01,  4.5D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.510074D-01
+              MO Center= -2.5D-01, -1.5D-02, -9.5D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.694040   6 C  px                8      0.579015   1 C  py        
-    27     -0.445566   6 C  px                7     -0.430207   1 C  px        
-     3      0.421503   1 C  px               21     -0.350782   4 H  s         
-    43      0.343559  10 C  py               15      0.332450   2 C  s         
-    36     -0.333869   8 H  s                 4     -0.305443   1 C  py        
+    15      2.852941   2 C  s                 6     -1.129734   1 C  s         
+    45     -1.048707  10 C  s                 7     -0.970666   1 C  px        
+    47      0.924730  10 C  py               30     -0.715011   6 C  s         
+    16     -0.600210   2 C  px                8     -0.545254   1 C  py        
+    48     -0.464140  10 C  pz               18     -0.354763   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.452445D-01
+              MO Center=  2.8D-01, -1.7D-01,  1.1D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.794073   2 C  py                7      1.289494   1 C  px        
+    16      1.290028   2 C  px               32     -1.169336   6 C  py        
+    37      1.132976   8 H  s                45     -1.136898  10 C  s         
+    47      1.121612  10 C  py                6      1.113076   1 C  s         
+    35     -1.086417   7 H  s                18     -0.789723   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.335927D-01
+              MO Center=  1.0D+00, -5.9D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.884292   6 C  s                16     -2.591209   2 C  px        
+    31     -2.405379   6 C  px               15     -2.322112   2 C  s         
+    17      1.220036   2 C  py               32      1.188919   6 C  py        
+    18     -1.179572   2 C  pz               33     -1.038064   6 C  pz        
+     8     -0.852841   1 C  py               46      0.812571  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.497701D-01
+              MO Center= -3.8D-01,  7.5D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.596798  10 C  px                8      0.560779   1 C  py        
+    42      0.458002  10 C  px                4     -0.442763   1 C  py        
+     9     -0.377770   1 C  pz               23      0.370365   5 H  s         
+    51      0.353128  12 H  s                27     -0.314585   6 C  px        
+    47     -0.300665  10 C  py                5      0.274397   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.907775D-01
+              MO Center= -2.7D-01, -4.6D-01,  1.3D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.042250   1 C  px                3     -0.676434   1 C  px        
+    32     -0.604947   6 C  py               16      0.537935   2 C  px        
+    46     -0.455579  10 C  px               31     -0.411668   6 C  px        
+    47      0.390262  10 C  py               48     -0.368864  10 C  pz        
+     6      0.317840   1 C  s                34     -0.302486   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.010908D-01
+              MO Center=  3.5D-01, -7.9D-02,  3.5D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.765452  10 C  py               29     -0.586477   6 C  pz        
+     9      0.563281   1 C  pz               33      0.506876   6 C  pz        
+    43     -0.434026  10 C  py               16     -0.399044   2 C  px        
+    14     -0.393285   2 C  pz               17      0.340204   2 C  py        
+    15      0.274405   2 C  s                49     -0.274757  11 H  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.135667D-01
+              MO Center=  1.5D-01,  2.0D-01, -3.5D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.718976  10 C  py               16      0.707093   2 C  px        
+    48      0.680795  10 C  pz               15     -0.641441   2 C  s         
+     8      0.607785   1 C  py                7      0.512629   1 C  px        
+    43      0.496424  10 C  py               44     -0.467433  10 C  pz        
+    18      0.436939   2 C  pz               30     -0.431039   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.679343D-01
+              MO Center= -3.7D-01,  1.2D-01, -8.8D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.899717  10 C  pz                9      0.833879   1 C  pz        
+     8      0.567893   1 C  py               44      0.550894  10 C  pz        
+    47     -0.514744  10 C  py                5     -0.494255   1 C  pz        
+    19      0.346238   3 H  s                38     -0.344245   9 H  s         
+     4     -0.338128   1 C  py               21     -0.303962   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.122429D-01
+              MO Center=  6.8D-01, -3.4D-01,  3.8D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.787433   6 C  pz               29     -0.694225   6 C  pz        
+    32      0.502223   6 C  py               28     -0.446871   6 C  py        
+    17     -0.426090   2 C  py               16      0.367619   2 C  px        
+    14      0.346438   2 C  pz               48     -0.347089  10 C  pz        
+    30     -0.294394   6 C  s                18     -0.281851   2 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.413229D-01
+              MO Center=  1.8D-01, -1.7D-01,  1.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.973533   2 C  py               47      0.749727  10 C  py        
+    13     -0.647235   2 C  py               16      0.645384   2 C  px        
+     7      0.573070   1 C  px               48     -0.508919  10 C  pz        
+     8      0.486221   1 C  py               34      0.452913   7 H  s         
+    23      0.364689   5 H  s                51     -0.359291  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.504827D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.663025   8 H  s                 7     -0.596094   1 C  px        
+    31     -0.592865   6 C  px               12      0.533142   2 C  px        
+    30     -0.513455   6 C  s                34      0.510939   7 H  s         
+    27      0.453693   6 C  px               46     -0.362972  10 C  px        
+    16     -0.337155   2 C  px               17     -0.330154   2 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.916594D-01
+              MO Center= -6.9D-02, -8.1D-02,  8.1D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.487522   2 C  pz               16      1.313763   2 C  px        
+    30     -1.143831   6 C  s                 9     -1.055937   1 C  pz        
+    46     -0.802487  10 C  px               45      0.724563  10 C  s         
+     6      0.681953   1 C  s                48     -0.616508  10 C  pz        
+    14     -0.559178   2 C  pz               24      0.492197   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.349067D-01
+              MO Center= -1.6D-01, -1.1D-02, -9.6D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.177880   2 C  px                8      1.151605   1 C  py        
+    17     -1.026024   2 C  py               48      0.956722  10 C  pz        
+    46     -0.879212  10 C  px               30     -0.847707   6 C  s         
+     9      0.756970   1 C  pz               22     -0.706851   4 H  s         
+    50     -0.706265  11 H  s                47      0.698238  10 C  py        
+
+ Vector   39  Occ=0.000000D+00  E= 9.734582D-01
+              MO Center= -5.8D-01,  1.3D-01, -3.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.966676   2 C  px               30     -0.797103   6 C  s         
+    18      0.593884   2 C  pz               19      0.506486   3 H  s         
+    38      0.497218   9 H  s                 8      0.482289   1 C  py        
+    21      0.480639   4 H  s                46     -0.478240  10 C  px        
+    49      0.470888  11 H  s                17     -0.468303   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.943691D-01
+              MO Center=  1.4D-01, -6.6D-02, -1.1D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.342766  10 C  px               17     -1.043808   2 C  py        
+     8      0.854992   1 C  py               16     -0.823395   2 C  px        
+    52     -0.821627  12 H  s                 9     -0.773387   1 C  pz        
+    24      0.758031   5 H  s                 6     -0.734116   1 C  s         
+    37     -0.701647   8 H  s                35      0.694471   7 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042266D+00
+              MO Center= -5.8D-01,  9.6D-02, -3.5D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.765720   3 H  s                18      0.693830   2 C  pz        
+    39      0.606422   9 H  s                19     -0.600892   3 H  s         
+    50     -0.591921  11 H  s                38     -0.539618   9 H  s         
+    49      0.509656  11 H  s                21      0.504144   4 H  s         
+    22     -0.476915   4 H  s                37     -0.444230   8 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.053958D+00
+              MO Center=  7.3D-01, -4.8D-01,  4.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.410626   6 C  py               35      1.262622   7 H  s         
+    37     -1.218743   8 H  s                31      0.856621   6 C  px        
+    46     -0.776828  10 C  px               22      0.703085   4 H  s         
+    28     -0.702010   6 C  py                8     -0.582766   1 C  py        
+    33     -0.551435   6 C  pz               52      0.543291  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.079282D+00
+              MO Center= -7.8D-01,  3.0D-01, -7.2D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.071903   9 H  s                20      0.998553   3 H  s         
+    50      0.846851  11 H  s                22     -0.801025   4 H  s         
+    38      0.687263   9 H  s                19     -0.603936   3 H  s         
+     9      0.548476   1 C  pz               48     -0.522372  10 C  pz        
+    49     -0.493923  11 H  s                21      0.459844   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.088809D+00
+              MO Center= -2.7D-01, -2.7D-01,  1.9D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.844054   5 H  s                24     -0.654545   5 H  s         
+    51     -0.646114  12 H  s                32     -0.614975   6 C  py        
+    31     -0.500819   6 C  px               46      0.478287  10 C  px        
+    17     -0.469400   2 C  py                7     -0.412961   1 C  px        
+    16     -0.412348   2 C  px               52      0.412088  12 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.112754D+00
+              MO Center=  3.9D-01, -5.4D-02,  9.7D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.916370   5 H  s                52      0.907453  12 H  s         
+    51     -0.812149  12 H  s                23     -0.673821   5 H  s         
+    37     -0.635919   8 H  s                31      0.632478   6 C  px        
+    35     -0.623561   7 H  s                30      0.438135   6 C  s         
+     6     -0.419976   1 C  s                27     -0.403123   6 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.147670D+00
+              MO Center= -5.8D-01,  3.9D-01, -4.0D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.884651  12 H  s                47      0.862088  10 C  py        
+     8      0.747843   1 C  py               24      0.727151   5 H  s         
+    46      0.606186  10 C  px               50     -0.560009  11 H  s         
+     6     -0.551463   1 C  s                45      0.544431  10 C  s         
+    49      0.513276  11 H  s                38      0.486742   9 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.166176D+00
+              MO Center=  1.7D-01, -2.1D-01,  2.1D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.723495   2 C  px               30     -1.654171   6 C  s         
+    31      1.405379   6 C  px               17     -1.376216   2 C  py        
+    18      1.268536   2 C  pz               35     -0.725800   7 H  s         
+    45      0.724121  10 C  s                15      0.700209   2 C  s         
+    37     -0.697667   8 H  s                32     -0.670324   6 C  py        
+
+ Vector   48  Occ=0.000000D+00  E= 1.425859D+00
+              MO Center=  4.9D-01, -3.3D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.304283   6 C  s                26     -1.254027   6 C  s         
+    11     -0.928189   2 C  s                15      0.894013   2 C  s         
+    16     -0.820107   2 C  px               37     -0.622370   8 H  s         
+    35     -0.595400   7 H  s                45      0.544049  10 C  s         
+     2     -0.540846   1 C  s                41     -0.541500  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.512398D+00
+              MO Center=  6.4D-01, -4.3D-01,  3.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.081512   2 C  py               32     -2.238090   6 C  py        
+    16      2.210361   2 C  px               45     -1.504688  10 C  s         
+    31     -1.406971   6 C  px               18     -1.333142   2 C  pz        
+     6      1.312043   1 C  s                33      1.002708   6 C  pz        
+     7      0.835570   1 C  px               35     -0.794120   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.746124D+00
+              MO Center=  4.5D-01, -2.5D-01,  1.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.694376   6 C  s                 6     -2.052034   1 C  s         
+    45     -1.806562  10 C  s                16     -1.793727   2 C  px        
+    15     -1.750234   2 C  s                26     -1.300950   6 C  s         
+    41      0.967126  10 C  s                 2      0.941996   1 C  s         
+    31     -0.869827   6 C  px               11      0.704107   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.909044D+00
+              MO Center=  7.0D-02, -5.1D-02,  3.4D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.980283   2 C  s                45     -2.813399  10 C  s         
+     6     -2.511940   1 C  s                30     -2.225993   6 C  s         
+    11     -1.634656   2 C  s                41      0.997199  10 C  s         
+     2      0.885735   1 C  s                 7     -0.585534   1 C  px        
+    31      0.586247   6 C  px               26      0.491223   6 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.036356D+00
+              MO Center= -5.5D-01,  1.2D-01, -2.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.143794   1 C  s                45     -3.921866  10 C  s         
+    17      2.171547   2 C  py               16      1.611930   2 C  px        
+     2     -1.530748   1 C  s                41      1.459251  10 C  s         
+    18     -0.925177   2 C  pz               32     -0.841274   6 C  py        
+     7      0.763602   1 C  px               47      0.721789  10 C  py        
 
 
  center of mass
  --------------
- x =  -0.03610210 y =   0.09861379 z =   0.12767820
+ x =   0.16401675 y =  -0.23539465 z =   0.10533574
 
  moments of inertia (a.u.)
  ------------------
-         196.160545591778         -11.379364626879          14.133915468152
-         -11.379364626879         210.059166291348           8.621075817913
-          14.133915468152           8.621075817913         379.356098427709
+         212.992792371320         -22.554290798897         -22.860344014958
+         -22.554290798897         250.721705923392          77.327743191694
+         -22.860344014958          77.327743191694         341.609229827131
 
      Multipole analysis of the density
      ---------------------------------
@@ -131308,19 +224941,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.080379      0.648180      0.648180     -1.376739
-     1   0 1 0     -0.210306     -1.109265     -1.109265      2.008225
-     1   0 0 1     -0.102085     -1.767891     -1.767891      3.433697
+     1   1 0 0     -0.157044     -2.137313     -2.137313      4.117582
+     1   0 1 0      0.049776      3.549301      3.549301     -7.048826
+     1   0 0 1     -0.124434     -1.345357     -1.345357      2.566280
 
-     2   2 0 0    -18.971069    -73.693828    -73.693828    128.416588
-     2   1 1 0      0.331328     -3.721880     -3.721880      7.775087
-     2   1 0 1      0.180332      4.497176      4.497176     -8.814019
-     2   0 2 0    -19.715696    -68.495581    -68.495581    117.275467
-     2   0 1 1     -0.690287      2.572400      2.572400     -5.835088
-     2   0 0 2    -20.984538    -16.821312    -16.821312     12.658087
+     2   2 0 0    -19.092400    -71.372564    -71.372564    123.652727
+     2   1 1 0      0.285551     -6.935289     -6.935289     14.156128
+     2   1 0 1      0.110576     -6.947467     -6.947467     14.005510
+     2   0 2 0    -19.388512    -60.620293    -60.620293    101.852074
+     2   0 1 1     -0.724477     24.295278     24.295278    -49.315033
+     2   0 0 2    -20.469209    -31.512188    -31.512188     42.555168
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -131341,28 +225035,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.444757  -1.283149   0.317559    0.002311  -0.004502  -0.005185
-   2 C      -0.050945   0.302683   0.401447    0.007778  -0.009922  -0.013659
-   3 H      -2.899966  -1.929987  -1.618161   -0.004811  -0.004219  -0.003208
-   4 H      -4.004560  -0.128853   0.989891    0.007780   0.001481  -0.001678
-   5 H      -2.265621  -2.995235   1.473687    0.000870  -0.003241  -0.002408
-   6 C       2.305478  -1.210796  -0.054227    0.006843  -0.008860   0.013964
-   7 H       2.352248  -3.063129   0.926396    0.004093  -0.005059   0.021794
-   8 H       4.074230  -0.199163   0.301023    0.003894  -0.001970   0.000225
-   9 H       1.638347  -0.803478  -2.055487   -0.043912   0.051229   0.005295
-  10 C       0.083310   2.779969  -0.043685    0.004675  -0.004152  -0.017082
-  11 H      -1.567474   3.959546   0.025058    0.004615  -0.006831   0.004818
-  12 H       1.937542   3.636278  -0.335278    0.005865  -0.003955  -0.002877
+   1 C      -2.256860  -1.552874   0.370158   -0.000204   0.000504  -0.000274
+   2 C       0.311490  -0.291504   0.256012   -0.000524   0.000657   0.001096
+   3 H      -2.865870  -2.061965  -1.550028    0.000272   0.000289  -0.000363
+   4 H      -3.689823  -0.263603   1.137384   -0.000750   0.000057  -0.000876
+   5 H      -2.211226  -3.268484   1.518852    0.000221   0.000549  -0.000536
+   6 C       2.418633  -1.317048   1.180356   -0.000166   0.000149  -0.000880
+   7 H       2.429957  -3.118055   2.157603    0.000482   0.000446  -0.000827
+   8 H       4.227034  -0.379271   0.934957   -0.000683   0.000615  -0.001780
+   9 H      -0.011833   1.645225  -3.225797    0.001498  -0.004762   0.002365
+  10 C       0.374269   2.137941  -1.248992   -0.000174   0.000100   0.001212
+  11 H      -1.068326   3.481230  -0.604284    0.000438   0.001011   0.000741
+  12 H       2.222474   3.057002  -1.147618   -0.000408   0.000386   0.000123
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     4
- neb: final energy  -156.32294682715661     
+ neb: final energy  -156.37224418537537     
  neb: running bead                     5
 
                                  NWChem DFT Module
@@ -131372,6 +225066,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -131388,9 +225092,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -131419,7 +225123,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -131431,315 +225135,570 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    931.9
-   Time prior to 1st pass:    931.9
+   Time after variat. SCF:    146.7
+   Time prior to 1st pass:    146.7
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214184
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.945D+05 #integrals = 8.823D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1142228
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2318795654 -2.77D+02  1.71D-04  2.94D-05   932.6
- d= 0,ls=0.0,diis     2   -156.2318864556 -6.89D-06  4.26D-05  1.35D-06   932.9
- d= 0,ls=0.0,diis     3   -156.2318863727  8.29D-08  2.44D-05  2.30D-06   933.2
- d= 0,ls=0.0,diis     4   -156.2318866602 -2.87D-07  7.36D-06  1.04D-07   933.5
- d= 0,ls=0.0,diis     5   -156.2318866724 -1.22D-08  2.78D-06  1.72D-08   933.8
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2318866749 -2.56D-09  5.57D-07  6.37D-10   934.1
- d= 0,ls=0.0,diis     7   -156.2318866750 -9.67D-11  2.23D-07  3.22D-11   934.4
+ d= 0,ls=0.0,diis     1   -156.3726602623 -2.76D+02  3.59D-05  3.10D-06   146.7
+ d= 0,ls=0.0,diis     2   -156.3726609032 -6.41D-07  8.09D-06  7.20D-08   146.8
 
 
-         Total DFT energy =     -156.231886675023
-      One electron energy =     -446.361128613368
-           Coulomb energy =      194.335165887842
-    Exchange-Corr. energy =      -24.530533622336
- Nuclear repulsion energy =      120.324609672840
+         Total DFT energy =     -156.372660903156
+      One electron energy =     -444.654194083864
+           Coulomb energy =      193.593160308172
+    Exchange-Corr. energy =      -24.589897019955
+ Nuclear repulsion energy =      119.278269892490
 
- Numeric. integr. density =       31.999984780670
+ Numeric. integr. density =       31.999995494779
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009022D+01
-              MO Center=  4.6D-02,  1.5D+00, -1.1D-01, r^2= 2.9D-02
+ Vector    1  Occ=2.000000D+00  E=-1.012993D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.2D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985554  10 C  s         
+    10      0.985520   2 C  s                11      0.109972   2 C  s         
+    15     -0.094856   2 C  s                30      0.032915   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.430546D-01
-              MO Center=  1.2D-01,  5.8D-02, -3.3D-02, r^2= 1.5D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011331D+01
+              MO Center= -1.1D+00, -6.8D-01,  1.3D-01, r^2= 4.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.449979   2 C  s                30      0.187625   6 C  s         
-    10     -0.173425   2 C  s                 6      0.167602   1 C  s         
-    11      0.163754   2 C  s         
+     1      0.950464   1 C  s                40     -0.263627  10 C  s         
+     2      0.109083   1 C  s                 6     -0.093295   1 C  s         
+    45      0.032959  10 C  s                41     -0.032283  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.036839D-01
-              MO Center= -8.0D-01, -4.6D-01,  1.2D-01, r^2= 2.2D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011231D+01
+              MO Center=  9.6D-02,  9.9D-01, -6.1D-01, r^2= 4.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.574691   1 C  s                30     -0.203425   6 C  s         
-     1     -0.188551   1 C  s                 2      0.178675   1 C  s         
+    40      0.950129  10 C  s                 1      0.262479   1 C  s         
+    41      0.107779  10 C  s                45     -0.088422  10 C  s         
+     2      0.027766   1 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.661228D-01
-              MO Center=  4.3D-01,  4.1D-01,  5.5D-02, r^2= 2.4D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010151D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.412928  10 C  s                30      0.404604   6 C  s         
-    13     -0.200722   2 C  py               41     -0.161684  10 C  s         
-    40      0.157910  10 C  s         
+    25      0.985101   6 C  s                26      0.106436   6 C  s         
+    30     -0.080880   6 C  s                15      0.025142   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.306082D-01
-              MO Center=  4.7D-01,  1.2D-01,  8.0D-02, r^2= 3.6D+00
+ Vector    5  Occ=2.000000D+00  E=-8.030731D-01
+              MO Center=  1.1D-01, -1.3D-01,  5.9D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.461284   2 C  s                30     -0.326183   6 C  s         
-    45     -0.302343  10 C  s                 6     -0.164286   1 C  s         
-    27     -0.160355   6 C  px               43     -0.150072  10 C  py        
+    15      0.333375   2 C  s                 6      0.239832   1 C  s         
+    45      0.239572  10 C  s                30      0.198134   6 C  s         
+    11      0.171498   2 C  s                10     -0.161977   2 C  s         
+    26      0.113147   6 C  s                25     -0.102476   6 C  s         
+    40     -0.100380  10 C  s                41      0.099871  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.762340D-01
-              MO Center= -1.3D-01, -1.5D-01,  4.1D-03, r^2= 3.0D+00
+ Vector    6  Occ=2.000000D+00  E=-6.900932D-01
+              MO Center= -5.2D-01,  1.7D-02, -1.7D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.178556   2 C  px               42      0.170673  10 C  px        
-    15     -0.165355   2 C  s                28      0.154941   6 C  py        
-     3     -0.152241   1 C  px        
+     6      0.488106   1 C  s                45     -0.432566  10 C  s         
+     1     -0.160013   1 C  s                 2      0.151378   1 C  s         
+    40      0.141545  10 C  s                41     -0.133443  10 C  s         
+    13     -0.101711   2 C  py               23      0.097145   5 H  s         
+    12     -0.092526   2 C  px               19      0.090775   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.495459D-01
-              MO Center= -5.5D-02,  1.2D-01,  1.4D-01, r^2= 3.5D+00
+ Vector    7  Occ=2.000000D+00  E=-6.786902D-01
+              MO Center=  4.6D-01, -1.6D-01,  1.4D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.207173   2 C  py               43     -0.199689  10 C  py        
-    27      0.193260   6 C  px               45     -0.184173  10 C  s         
-     4      0.181602   1 C  py               17      0.166033   2 C  py        
-     3     -0.156461   1 C  px        
+    30      0.415799   6 C  s                45     -0.334451  10 C  s         
+     6     -0.245160   1 C  s                26      0.172414   6 C  s         
+    25     -0.163560   6 C  s                12      0.155088   2 C  px        
+    40      0.109109  10 C  s                41     -0.104612  10 C  s         
+    34      0.095503   7 H  s                36      0.093634   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.319911D-01
-              MO Center= -6.2D-01, -2.2D-01,  4.2D-02, r^2= 2.9D+00
+ Vector    8  Occ=2.000000D+00  E=-5.205901D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.280683   1 C  pz                9      0.220953   1 C  pz        
-    19     -0.155721   3 H  s                42      0.151479  10 C  px        
+    15      0.464352   2 C  s                30     -0.283018   6 C  s         
+     6     -0.188002   1 C  s                45     -0.185161  10 C  s         
+    27     -0.178968   6 C  px                3      0.140964   1 C  px        
+    43     -0.139439  10 C  py               11      0.138689   2 C  s         
+    10     -0.134504   2 C  s                34     -0.127769   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.839987D-01
-              MO Center= -5.5D-01, -3.8D-04,  6.6D-02, r^2= 3.2D+00
+ Vector    9  Occ=2.000000D+00  E=-4.513401D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.3D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.233693  10 C  py               13      0.226143   2 C  py        
-     4     -0.205300   1 C  py               21     -0.176272   4 H  s         
-    22     -0.171896   4 H  s                 8     -0.162519   1 C  py        
+    28      0.223402   6 C  py                3     -0.174233   1 C  px        
+    13      0.152939   2 C  py               34     -0.152500   7 H  s         
+    32      0.143908   6 C  py               36      0.134741   8 H  s         
+    12      0.131748   2 C  px               42      0.130456  10 C  px        
+    27      0.124758   6 C  px               35     -0.122372   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.760766D-01
-              MO Center=  1.0D-01,  1.4D-01,  1.4D-01, r^2= 4.1D+00
+ Vector   10  Occ=2.000000D+00  E=-4.438367D-01
+              MO Center=  1.4D-01, -2.0D-01,  1.3D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.245926  10 C  px                4      0.181192   1 C  py        
-    28     -0.180784   6 C  py               46      0.179508  10 C  px        
-    51      0.150919  12 H  s         
+     4      0.198434   1 C  py               27      0.195431   6 C  px        
+    12     -0.179115   2 C  px               42     -0.177995  10 C  px        
+    23     -0.155880   5 H  s                51     -0.144426  12 H  s         
+     8      0.142335   1 C  py               46     -0.130968  10 C  px        
+    30      0.124054   6 C  s                43     -0.124327  10 C  py        
 
- Vector   14  Occ=2.000000D+00  E=-3.599039D-01
-              MO Center=  1.8D-01, -1.4D-01,  1.2D-01, r^2= 3.4D+00
+ Vector   11  Occ=2.000000D+00  E=-4.301483D-01
+              MO Center= -5.6D-01,  1.8D-01, -3.2D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.212841   1 C  px                7      0.166903   1 C  px        
-    37      0.166715   8 H  s                28      0.161535   6 C  py        
-    13     -0.156986   2 C  py               12     -0.152301   2 C  px        
-    36      0.152765   8 H  s         
+    44      0.209728  10 C  pz                5      0.207835   1 C  pz        
+    48      0.155002  10 C  pz                9      0.152545   1 C  pz        
+    38     -0.145700   9 H  s                19     -0.140968   3 H  s         
+    14      0.133511   2 C  pz               39     -0.133872   9 H  s         
+     4      0.131201   1 C  py               21      0.131568   4 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.394016D-01
-              MO Center=  1.1D-01, -4.3D-02, -3.5D-02, r^2= 2.8D+00
+ Vector   12  Occ=2.000000D+00  E=-3.842021D-01
+              MO Center= -7.2D-01,  2.2D-01, -4.2D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.237846   2 C  px               39     -0.191930   9 H  s         
-    27     -0.176968   6 C  px               16      0.176030   2 C  px        
-    14      0.172265   2 C  pz               28      0.154205   6 C  py        
+     5      0.244996   1 C  pz               44     -0.228569  10 C  pz        
+     9      0.196031   1 C  pz               48     -0.181946  10 C  pz        
+    38      0.172838   9 H  s                19     -0.170546   3 H  s         
+    39      0.156965   9 H  s                20     -0.155030   3 H  s         
+    43     -0.154412  10 C  py               21      0.152118   4 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-1.758411D-01
-              MO Center=  5.2D-01,  4.3D-01, -1.4D-01, r^2= 2.6D+00
+ Vector   13  Occ=2.000000D+00  E=-3.693084D-01
+              MO Center=  6.2D-03, -1.1D-01,  8.2D-02, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.429366  10 C  pz               33      0.392197   6 C  pz        
-    44     -0.340674  10 C  pz               29      0.293175   6 C  pz        
-    18     -0.192983   2 C  pz               30     -0.175980   6 C  s         
-    39     -0.172390   9 H  s         
+    42      0.240728  10 C  px                4      0.200952   1 C  py        
+    46      0.188967  10 C  px               23     -0.175251   5 H  s         
+    51      0.169478  12 H  s                24     -0.165957   5 H  s         
+    52      0.159734  12 H  s                 8      0.158613   1 C  py        
+    28     -0.149331   6 C  py                5     -0.126453   1 C  pz        
 
- Vector   17  Occ=0.000000D+00  E= 2.274526D-02
-              MO Center=  1.5D-01,  4.0D-01, -5.8D-02, r^2= 2.8D+00
+ Vector   14  Occ=2.000000D+00  E=-3.652007D-01
+              MO Center= -5.3D-02,  4.2D-02, -3.8D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.661819   2 C  pz               48     -0.549268  10 C  pz        
-    30      0.368148   6 C  s                14      0.361552   2 C  pz        
-    20      0.338977   3 H  s                33     -0.323644   6 C  pz        
-    44     -0.295865  10 C  pz               45      0.272924  10 C  s         
-    29     -0.188461   6 C  pz               35     -0.168352   7 H  s         
+    12      0.232451   2 C  px               27     -0.205333   6 C  px        
+     3     -0.202113   1 C  px               42     -0.188955  10 C  px        
+    46     -0.161188  10 C  px                7     -0.155574   1 C  px        
+    16      0.145892   2 C  px               50      0.126512  11 H  s         
+    22      0.113932   4 H  s                51     -0.114175  12 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 3.432289D-02
-              MO Center=  5.3D-01, -2.5D-01, -7.4D-01, r^2= 2.4D+00
+ Vector   15  Occ=2.000000D+00  E=-3.338775D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.227668   9 H  s                30     -0.581038   6 C  s         
-    33      0.428838   6 C  pz               18      0.404555   2 C  pz        
-    20      0.387865   3 H  s                 6     -0.315217   1 C  s         
-    15     -0.290615   2 C  s                38      0.243546   9 H  s         
-    35      0.235835   7 H  s                29      0.214228   6 C  pz        
+    13      0.229378   2 C  py               43     -0.214891  10 C  py        
+     3     -0.199686   1 C  px               47     -0.167518  10 C  py        
+    17      0.157967   2 C  py                4     -0.155483   1 C  py        
+    12      0.154154   2 C  px               35      0.154051   7 H  s         
+     7     -0.153216   1 C  px               37     -0.153190   8 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.287754D-01
-              MO Center= -3.4D-01, -1.4D-01,  2.7D-01, r^2= 6.0D+00
+ Vector   16  Occ=2.000000D+00  E=-2.413900D-01
+              MO Center=  5.9D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.388825   1 C  s                22     -0.858300   4 H  s         
-    24     -0.851696   5 H  s                37     -0.650058   8 H  s         
-    52     -0.650798  12 H  s                45      0.595987  10 C  s         
-    30      0.542394   6 C  s                47      0.503849  10 C  py        
-    50     -0.489006  11 H  s                35     -0.479137   7 H  s         
+    33      0.331782   6 C  pz               29      0.305424   6 C  pz        
+    18      0.271561   2 C  pz               14      0.263527   2 C  pz        
+    32      0.178229   6 C  py               28      0.166102   6 C  py        
+    13      0.154809   2 C  py               17      0.151083   2 C  py        
+    39      0.129712   9 H  s                20      0.128286   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.611595D-01
-              MO Center=  1.9D-01, -6.9D-01,  3.1D-01, r^2= 5.1D+00
+ Vector   17  Occ=0.000000D+00  E= 3.531909D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.102561   7 H  s                32      0.827932   6 C  py        
-    37     -0.795165   8 H  s                 8      0.757086   1 C  py        
-    24      0.744478   5 H  s                22     -0.674490   4 H  s         
-     6      0.587239   1 C  s                15     -0.426705   2 C  s         
-    33     -0.363086   6 C  pz               50      0.344339  11 H  s         
+    33     -0.555385   6 C  pz               18      0.519875   2 C  pz        
+    14      0.320579   2 C  pz               17      0.311952   2 C  py        
+    32     -0.304675   6 C  py               39      0.299337   9 H  s         
+    20      0.295788   3 H  s                29     -0.295497   6 C  pz        
+    22     -0.229095   4 H  s                50     -0.214349  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.646263D-01
-              MO Center= -7.5D-01,  1.8D-01,  2.8D-01, r^2= 5.0D+00
+ Vector   18  Occ=0.000000D+00  E= 1.198631D-01
+              MO Center= -2.1D-01,  5.0D-02, -1.2D-01, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.936923   4 H  s                24     -0.904976   5 H  s         
-    50      0.881553  11 H  s                 7      0.794649   1 C  px        
-    52     -0.746676  12 H  s                46      0.697140  10 C  px        
-     8     -0.519696   1 C  py                6      0.478178   1 C  s         
-    30     -0.396216   6 C  s                16      0.355292   2 C  px        
+     6      1.253267   1 C  s                45      1.226524  10 C  s         
+    52     -0.690903  12 H  s                24     -0.668608   5 H  s         
+    22     -0.653089   4 H  s                30      0.651422   6 C  s         
+    50     -0.639104  11 H  s                20     -0.627261   3 H  s         
+    39     -0.611146   9 H  s                37     -0.544172   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.766726D-01
-              MO Center= -2.5D-01, -2.1D-01, -1.6D-01, r^2= 6.3D+00
+ Vector   19  Occ=0.000000D+00  E= 1.583808D-01
+              MO Center= -1.2D-01,  2.4D-01, -1.5D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.627227   1 C  s                20     -1.156377   3 H  s         
-    52      0.794189  12 H  s                30     -0.776204   6 C  s         
-    37      0.744844   8 H  s                45     -0.715928  10 C  s         
-    24     -0.643185   5 H  s                22     -0.534384   4 H  s         
-    35      0.420188   7 H  s                31     -0.409032   6 C  px        
+    52     -0.859039  12 H  s                46      0.812375  10 C  px        
+    24     -0.724283   5 H  s                50      0.710180  11 H  s         
+    22      0.676699   4 H  s                39      0.633582   9 H  s         
+    37     -0.583101   8 H  s                20      0.542603   3 H  s         
+     8     -0.489798   1 C  py                7      0.450890   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 1.987933D-01
-              MO Center=  7.1D-01, -1.2D-01,  1.4D-01, r^2= 5.9D+00
+ Vector   20  Occ=0.000000D+00  E= 1.666547D-01
+              MO Center=  4.6D-01, -5.7D-01,  4.1D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.716277   6 C  s                37     -1.005123   8 H  s         
-    45     -0.988524  10 C  s                35     -0.962205   7 H  s         
-    50      0.700301  11 H  s                52      0.651092  12 H  s         
-    15     -0.647376   2 C  s                20     -0.612172   3 H  s         
-     9     -0.529763   1 C  pz               22      0.401444   4 H  s         
+    35      1.047423   7 H  s                37     -0.853509   8 H  s         
+    32      0.673201   6 C  py               24      0.609872   5 H  s         
+     6      0.553386   1 C  s                45     -0.551324  10 C  s         
+     8      0.546881   1 C  py               22     -0.448055   4 H  s         
+    20     -0.419594   3 H  s                50      0.399263  11 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.060334D-01
-              MO Center= -9.1D-01,  1.7D-01, -1.3D-01, r^2= 5.2D+00
+ Vector   21  Occ=0.000000D+00  E= 1.834792D-01
+              MO Center= -6.0D-01,  4.3D-02, -3.0D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.384523  10 C  s                20     -1.179267   3 H  s         
-     9     -1.080623   1 C  pz               50     -0.862954  11 H  s         
-    22      0.770467   4 H  s                24      0.667239   5 H  s         
-    52     -0.664770  12 H  s                15     -0.455618   2 C  s         
-    18      0.436848   2 C  pz               39      0.380625   9 H  s         
+     6      1.690228   1 C  s                45     -1.565621  10 C  s         
+    24     -0.899410   5 H  s                20     -0.815267   3 H  s         
+    39      0.797762   9 H  s                52      0.739176  12 H  s         
+    50      0.700182  11 H  s                22     -0.679428   4 H  s         
+    37      0.291658   8 H  s                 7     -0.284821   1 C  px        
 
- Vector   25  Occ=0.000000D+00  E= 2.406747D-01
-              MO Center= -3.1D-01,  5.1D-02,  1.7D-01, r^2= 4.4D+00
+ Vector   22  Occ=0.000000D+00  E= 1.903855D-01
+              MO Center=  5.4D-01, -3.0D-01,  6.1D-03, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.464064   2 C  s                 7     -0.974607   1 C  px        
-     6     -0.937092   1 C  s                50      0.933259  11 H  s         
-    30     -0.797068   6 C  s                45     -0.755527  10 C  s         
-    31      0.732675   6 C  px               46      0.694627  10 C  px        
-    24      0.575561   5 H  s                32     -0.534867   6 C  py        
+    30      1.430577   6 C  s                37     -0.885014   8 H  s         
+    35     -0.863763   7 H  s                45     -0.819183  10 C  s         
+    39      0.767144   9 H  s                52      0.590250  12 H  s         
+    20      0.537477   3 H  s                24      0.538472   5 H  s         
+     6     -0.512917   1 C  s                22     -0.505895   4 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.440021D-01
-              MO Center=  2.1D-01, -1.1D-01,  2.5D-01, r^2= 5.8D+00
+ Vector   23  Occ=0.000000D+00  E= 2.000509D-01
+              MO Center= -4.0D-01, -2.7D-01,  1.1D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.347699   2 C  s                35      1.004582   7 H  s         
-    37     -1.000361   8 H  s                 8     -0.926206   1 C  py        
-    32      0.797500   6 C  py               22      0.775315   4 H  s         
-     6     -0.743071   1 C  s                52      0.675327  12 H  s         
-    50     -0.651371  11 H  s                31      0.620343   6 C  px        
+    30      1.113992   6 C  s                20     -0.928842   3 H  s         
+    22      0.894691   4 H  s                 9     -0.886915   1 C  pz        
+    35     -0.707958   7 H  s                50      0.645414  11 H  s         
+    37     -0.551059   8 H  s                48     -0.534640  10 C  pz        
+    45     -0.493746  10 C  s                39     -0.490869   9 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.440180D-01
-              MO Center=  3.1D-01,  1.7D-01,  7.1D-02, r^2= 4.5D+00
+ Vector   24  Occ=0.000000D+00  E= 2.047037D-01
+              MO Center= -7.0D-01,  5.5D-01, -5.6D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.312396   2 C  px               30     -1.356096   6 C  s         
-    46     -1.337000  10 C  px               32     -1.201314   6 C  py        
-    15      1.088117   2 C  s                31      1.046773   6 C  px        
-    52      1.016156  12 H  s                50     -0.999399  11 H  s         
-     6      0.943933   1 C  s                 7      0.854650   1 C  px        
+    50     -1.109775  11 H  s                39      1.067032   9 H  s         
+    20     -0.875520   3 H  s                48      0.842329  10 C  pz        
+    22      0.834521   4 H  s                 9     -0.684331   1 C  pz        
+    47      0.597357  10 C  py                8     -0.386106   1 C  py        
+    30     -0.269119   6 C  s                35      0.227679   7 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 3.946822D-01
-              MO Center=  1.4D-01,  9.2D-01, -2.4D-02, r^2= 3.5D+00
+ Vector   25  Occ=0.000000D+00  E= 2.349682D-01
+              MO Center=  2.5D-01, -5.2D-02,  1.2D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.826514   2 C  py               45     -2.429875  10 C  s         
-    47      2.345294  10 C  py               15      1.560829   2 C  s         
-    31     -1.152224   6 C  px               37      0.742971   8 H  s         
-     7      0.704900   1 C  px               30      0.677950   6 C  s         
-    52     -0.493390  12 H  s                48     -0.490897  10 C  pz        
+    52     -1.085247  12 H  s                24      1.005442   5 H  s         
+    46      0.870923  10 C  px               37      0.766628   8 H  s         
+    35     -0.700705   7 H  s                 8      0.636456   1 C  py        
+    22     -0.608714   4 H  s                50      0.539806  11 H  s         
+     7     -0.478961   1 C  px               32     -0.471803   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.445144D-01
-              MO Center= -1.6D-01, -4.2D-01,  2.1D-02, r^2= 3.5D+00
+ Vector   26  Occ=0.000000D+00  E= 2.495073D-01
+              MO Center= -2.5D-01, -4.8D-03, -1.0D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.513379   1 C  px                8     -0.469883   1 C  py        
-    31     -0.447236   6 C  px                3     -0.444767   1 C  px        
-    47      0.443154  10 C  py               43     -0.405872  10 C  py        
-    27      0.385619   6 C  px               21      0.365428   4 H  s         
-    32     -0.351541   6 C  py               39      0.325245   9 H  s         
+    15      2.845541   2 C  s                 6     -1.134391   1 C  s         
+    45     -1.040885  10 C  s                 7     -0.948592   1 C  px        
+    47      0.909895  10 C  py               30     -0.699179   6 C  s         
+    16     -0.599238   2 C  px                8     -0.565307   1 C  py        
+    48     -0.505906  10 C  pz               18     -0.342192   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.448912D-01
+              MO Center=  2.7D-01, -1.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.794618   2 C  py                7      1.294159   1 C  px        
+    16      1.268584   2 C  px               32     -1.153702   6 C  py        
+    37      1.125422   8 H  s                 6      1.113411   1 C  s         
+    45     -1.111920  10 C  s                47      1.113151  10 C  py        
+    35     -1.084877   7 H  s                18     -0.795626   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.343459D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.868037   6 C  s                16     -2.586457   2 C  px        
+    31     -2.396736   6 C  px               15     -2.323242   2 C  s         
+    17      1.203075   2 C  py               18     -1.192553   2 C  pz        
+    32      1.187973   6 C  py               33     -1.069348   6 C  pz        
+     8     -0.851355   1 C  py               46      0.810769  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.494075D-01
+              MO Center= -3.7D-01,  7.4D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.605157  10 C  px                8      0.561900   1 C  py        
+    42      0.460943  10 C  px                4     -0.441533   1 C  py        
+     9     -0.377612   1 C  pz               23      0.370830   5 H  s         
+    51      0.353455  12 H  s                27     -0.314531   6 C  px        
+    47     -0.282005  10 C  py                5      0.273915   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.910537D-01
+              MO Center= -2.0D-01, -3.7D-01,  1.0D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.005717   1 C  px                3     -0.650234   1 C  px        
+    32     -0.613040   6 C  py               47      0.481513  10 C  py        
+    16      0.472491   2 C  px               46     -0.450498  10 C  px        
+    31     -0.411542   6 C  px               48     -0.374344  10 C  pz        
+    43     -0.323511  10 C  py               34     -0.310182   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.006428D-01
+              MO Center=  3.1D-01, -1.4D-01,  5.9D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.694431  10 C  py               29     -0.579410   6 C  pz        
+     9      0.557674   1 C  pz               33      0.485541   6 C  pz        
+    16     -0.410434   2 C  px               14     -0.404630   2 C  pz        
+    43     -0.397889  10 C  py                7     -0.313969   1 C  px        
+    17      0.294781   2 C  py               13     -0.274061   2 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.118192D-01
+              MO Center=  1.1D-01,  2.0D-01, -4.8D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.745786  10 C  py               16     -0.731092   2 C  px        
+    48     -0.680254  10 C  pz               15      0.671873   2 C  s         
+     8     -0.608910   1 C  py                7     -0.541588   1 C  px        
+    43     -0.502381  10 C  py               44      0.457019  10 C  pz        
+    18     -0.452036   2 C  pz               30      0.443010   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.678317D-01
+              MO Center= -3.8D-01,  1.0D-01, -9.9D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.887718  10 C  pz                9      0.863111   1 C  pz        
+     8      0.557852   1 C  py               44      0.536399  10 C  pz        
+     5     -0.505885   1 C  pz               47     -0.491227  10 C  py        
+    19      0.342969   3 H  s                38     -0.344030   9 H  s         
+     4     -0.338039   1 C  py               21     -0.303331   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.116157D-01
+              MO Center=  7.0D-01, -3.7D-01,  3.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.810165   6 C  pz               29     -0.712393   6 C  pz        
+    32      0.495922   6 C  py               28     -0.440686   6 C  py        
+    17     -0.378058   2 C  py               14      0.360954   2 C  pz        
+    18     -0.342717   2 C  pz               16      0.316530   2 C  px        
+    48     -0.294181  10 C  pz                9     -0.261005   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.404129D-01
+              MO Center=  1.0D-01, -1.8D-01,  1.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.028759   2 C  py               47      0.784535  10 C  py        
+    13     -0.645775   2 C  py                7      0.637531   1 C  px        
+    16      0.596719   2 C  px               48     -0.492904  10 C  pz        
+     8      0.468370   1 C  py               34      0.430217   7 H  s         
+    18     -0.427448   2 C  pz               23      0.381825   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.502348D-01
+              MO Center=  1.1D+00, -6.2D-01,  5.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.669985   8 H  s                31      0.639500   6 C  px        
+     7      0.557794   1 C  px               34     -0.541298   7 H  s         
+    12     -0.515490   2 C  px               30      0.497444   6 C  s         
+    27     -0.462345   6 C  px               46      0.347025  10 C  px        
+    16      0.322416   2 C  px               33      0.315639   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.960853D-01
+              MO Center= -7.2D-02, -1.1D-02,  3.1D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.442441   2 C  px               18      1.418736   2 C  pz        
+    30     -1.230968   6 C  s                 9     -1.030317   1 C  pz        
+    46     -0.870593  10 C  px                6      0.725615   1 C  s         
+    45      0.719028  10 C  s                48     -0.676811  10 C  pz        
+    24      0.529167   5 H  s                52      0.519300  12 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.342822D-01
+              MO Center= -1.4D-01, -8.1D-03, -1.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.104551   1 C  py               16      1.104568   2 C  px        
+    17     -0.990841   2 C  py               48      0.984852  10 C  pz        
+    46     -0.846370  10 C  px                9      0.815227   1 C  pz        
+    30     -0.766309   6 C  s                47      0.705551  10 C  py        
+    50     -0.696072  11 H  s                22     -0.690457   4 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.727872D-01
+              MO Center= -5.6D-01,  1.6D-01, -3.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.968899   2 C  px               30     -0.785914   6 C  s         
+    18      0.556588   2 C  pz               19      0.497015   3 H  s         
+    38      0.499386   9 H  s                46     -0.489486  10 C  px        
+    21      0.481741   4 H  s                49      0.479253  11 H  s         
+     8      0.470804   1 C  py               17     -0.460929   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.942713D-01
+              MO Center=  1.3D-01, -1.1D-01,  1.0D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.316376  10 C  px               17     -1.049156   2 C  py        
+     8      0.891447   1 C  py               52     -0.792332  12 H  s         
+    16     -0.783492   2 C  px               24      0.771725   5 H  s         
+     9     -0.762053   1 C  pz                6     -0.715255   1 C  s         
+    35      0.704456   7 H  s                37     -0.701129   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042325D+00
+              MO Center= -6.1D-01,  1.7D-01, -3.9D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.733111   3 H  s                18      0.692902   2 C  pz        
+    39      0.640511   9 H  s                50     -0.616512  11 H  s         
+    19     -0.585220   3 H  s                38     -0.568096   9 H  s         
+    49      0.524470  11 H  s                21      0.512586   4 H  s         
+    22     -0.501082   4 H  s                33     -0.411718   6 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053311D+00
+              MO Center=  7.9D-01, -5.0D-01,  4.7D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.428783   6 C  py               35      1.284101   7 H  s         
+    37     -1.233945   8 H  s                31      0.867371   6 C  px        
+    46     -0.768817  10 C  px               28     -0.712704   6 C  py        
+    22      0.649486   4 H  s                 8     -0.579363   1 C  py        
+    33     -0.570956   6 C  pz               52      0.526748  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077872D+00
+              MO Center= -8.7D-01,  2.8D-01, -6.9D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.036530   9 H  s                20      1.020934   3 H  s         
+    50      0.867834  11 H  s                22     -0.845413   4 H  s         
+    38      0.657274   9 H  s                19     -0.625065   3 H  s         
+     9      0.567736   1 C  pz               48     -0.532422  10 C  pz        
+    49     -0.502859  11 H  s                21      0.492383   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.088260D+00
+              MO Center= -2.1D-01, -2.4D-01,  1.6D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.835413   5 H  s                51     -0.677755  12 H  s         
+    24     -0.650936   5 H  s                32     -0.617279   6 C  py        
+    31     -0.492786   6 C  px               17     -0.475154   2 C  py        
+    52      0.462872  12 H  s                46      0.459963  10 C  px        
+     7     -0.417222   1 C  px               16     -0.410009   2 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.111344D+00
+              MO Center=  4.1D-01, -6.4D-02,  1.0D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.936231  12 H  s                24      0.904066   5 H  s         
+    51     -0.810844  12 H  s                23     -0.682969   5 H  s         
+    31      0.669238   6 C  px               37     -0.659841   8 H  s         
+    35     -0.614554   7 H  s                27     -0.414738   6 C  px        
+    30      0.404417   6 C  s                 6     -0.390350   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.147005D+00
+              MO Center= -6.5D-01,  3.6D-01, -3.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.865114  12 H  s                47      0.811746  10 C  py        
+     8      0.787135   1 C  py               24      0.742192   5 H  s         
+    46      0.616737  10 C  px               45      0.582137  10 C  s         
+    50     -0.540734  11 H  s                 6     -0.537142   1 C  s         
+    21     -0.506400   4 H  s                49      0.508322  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167301D+00
+              MO Center=  2.0D-01, -1.9D-01,  1.8D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.735375   2 C  px               30     -1.660462   6 C  s         
+    31      1.389502   6 C  px               17     -1.364098   2 C  py        
+    18      1.291136   2 C  pz               15      0.714772   2 C  s         
+    35     -0.712734   7 H  s                37     -0.704754   8 H  s         
+    45      0.692182  10 C  s                 6      0.683559   1 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.424772D+00
+              MO Center=  4.9D-01, -3.2D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.296515   6 C  s                26     -1.251227   6 C  s         
+    11     -0.929740   2 C  s                15      0.900169   2 C  s         
+    16     -0.812895   2 C  px               37     -0.620480   8 H  s         
+    35     -0.595134   7 H  s                41     -0.543382  10 C  s         
+     2     -0.538915   1 C  s                45      0.536801  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.510400D+00
+              MO Center=  6.4D-01, -4.2D-01,  3.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.080332   2 C  py               32     -2.219617   6 C  py        
+    16      2.193814   2 C  px               45     -1.460921  10 C  s         
+    31     -1.400871   6 C  px               18     -1.335790   2 C  pz        
+     6      1.322657   1 C  s                33      0.989196   6 C  pz        
+     7      0.843947   1 C  px               35     -0.778642   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.743372D+00
+              MO Center=  4.6D-01, -2.5D-01,  1.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.708839   6 C  s                 6     -1.999145   1 C  s         
+    45     -1.832251  10 C  s                15     -1.773006   2 C  s         
+    16     -1.763867   2 C  px               26     -1.305653   6 C  s         
+    41      0.965530  10 C  s                 2      0.930838   1 C  s         
+    31     -0.886844   6 C  px               11      0.711264   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.910099D+00
+              MO Center=  5.2D-02, -6.5D-02,  2.9D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.942965   2 C  s                45     -2.770597  10 C  s         
+     6     -2.579969   1 C  s                30     -2.189343   6 C  s         
+    11     -1.628142   2 C  s                41      0.983374  10 C  s         
+     2      0.915228   1 C  s                 7     -0.594219   1 C  px        
+    31      0.570943   6 C  px               52      0.493006  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034112D+00
+              MO Center= -5.4D-01,  1.3D-01, -2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.111164   1 C  s                45     -3.941239  10 C  s         
+    17      2.173146   2 C  py               16      1.601202   2 C  px        
+     2     -1.521845   1 C  s                41      1.464405  10 C  s         
+    18     -0.942557   2 C  pz               32     -0.855606   6 C  py        
+     7      0.756758   1 C  px               47      0.707549  10 C  py        
 
 
  center of mass
  --------------
- x =  -0.01534250 y =   0.07304360 z =   0.11010933
+ x =   0.16219888 y =  -0.23409181 z =   0.09581261
 
  moments of inertia (a.u.)
  ------------------
-         195.972917630902         -10.505892363527           7.467683287139
-         -10.505892363527         212.363484646856          18.909545792732
-           7.467683287139          18.909545792732         381.266563583034
+         214.506992824899         -22.289593071480         -23.146894708832
+         -22.289593071480         251.413801713517          78.326212253432
+         -23.146894708832          78.326212253432         342.025023997690
 
      Multipole analysis of the density
      ---------------------------------
@@ -131748,19 +225707,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.257113      0.384623      0.384623     -1.026359
-     1   0 1 0     -0.239319     -0.919849     -0.919849      1.600379
-     1   0 0 1     -0.058285     -1.545780     -1.545780      3.033275
+     1   1 0 0     -0.156687     -2.103721     -2.103721      4.050756
+     1   0 1 0      0.054638      3.514981      3.514981     -6.975324
+     1   0 0 1     -0.120603     -1.201796     -1.201796      2.282990
 
-     2   2 0 0    -19.262751    -74.153280    -74.153280    129.043809
-     2   1 1 0      0.738670     -3.574931     -3.574931      7.888532
-     2   1 0 1      0.170919      2.450698      2.450698     -4.730476
-     2   0 2 0    -20.393649    -68.554008    -68.554008    116.714366
-     2   0 1 1     -0.707463      5.663538      5.663538    -12.034540
-     2   0 0 2    -21.137683    -16.907894    -16.907894     12.678105
+     2   2 0 0    -19.089474    -71.310074    -71.310074    123.530673
+     2   1 1 0      0.262452     -6.858413     -6.858413     13.979278
+     2   1 0 1      0.138026     -7.017826     -7.017826     14.173678
+     2   0 2 0    -19.377825    -60.825120    -60.825120    102.272415
+     2   0 1 1     -0.775759     24.576555     24.576555    -49.928869
+     2   0 0 2    -20.447950    -31.769930    -31.769930     43.091909
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -131781,28 +225801,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.440543  -1.296120   0.308395    0.001709  -0.003729  -0.003131
-   2 C       0.017458   0.219398   0.296505    0.012935  -0.021614  -0.004578
-   3 H      -2.980190  -1.908436  -1.605627   -0.003384  -0.001979  -0.002556
-   4 H      -3.944034  -0.096000   1.039729    0.004188   0.000746  -0.001695
-   5 H      -2.271165  -3.000180   1.470578   -0.000309  -0.002250  -0.001807
-   6 C       2.364496  -1.264827   0.125247    0.003222  -0.005635   0.026831
-   7 H       2.394655  -3.134343   1.039112    0.003931  -0.003837   0.019842
-   8 H       4.112921  -0.200469   0.291806    0.001400  -0.000656  -0.002168
-   9 H       1.126186  -0.116340  -2.033799   -0.042096   0.057420  -0.011362
-  10 C       0.087859   2.758498  -0.206717    0.007096  -0.008108  -0.027015
-  11 H      -1.571539   3.891775   0.016864    0.007145  -0.006531   0.007450
-  12 H       1.931184   3.662683  -0.325968    0.004163  -0.003826   0.000190
+   1 C      -2.255901  -1.554040   0.367640   -0.000198   0.000356   0.000281
+   2 C       0.313786  -0.296687   0.234271   -0.000437   0.000299   0.001286
+   3 H      -2.875394  -2.042904  -1.552692    0.001046   0.000735  -0.000115
+   4 H      -3.678508  -0.264784   1.155521   -0.000869   0.000069  -0.000653
+   5 H      -2.211645  -3.278696   1.504842   -0.000208   0.000150  -0.000224
+   6 C       2.416329  -1.316172   1.182411   -0.000199  -0.000018   0.000381
+   7 H       2.433565  -3.120253   2.159539    0.001430  -0.000621  -0.000676
+   8 H       4.228757  -0.383564   0.948793   -0.000604   0.000170  -0.001275
+   9 H      -0.062164   1.719746  -3.254301    0.000507  -0.001650   0.000909
+  10 C       0.367512   2.143240  -1.268511   -0.000204  -0.000189   0.000618
+  11 H      -1.057899   3.490547  -0.594686    0.000144   0.000739  -0.000709
+  12 H       2.223688   3.046533  -1.178893   -0.000409  -0.000041   0.000176
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     5
- neb: final energy  -156.23188667502274     
+ neb: final energy  -156.37266090315558     
  neb: running bead                     6
 
                                  NWChem DFT Module
@@ -131812,6 +225832,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -131828,9 +225858,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -131859,7 +225889,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -131871,313 +225901,571 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    935.0
-   Time prior to 1st pass:    935.0
+   Time after variat. SCF:    147.0
+   Time prior to 1st pass:    147.0
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214184
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.944D+05 #integrals = 8.825D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1142228
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2299125829 -2.77D+02  1.69D-04  2.85D-05   935.7
- d= 0,ls=0.0,diis     2   -156.2299196803 -7.10D-06  4.43D-05  1.47D-06   936.0
- d= 0,ls=0.0,diis     3   -156.2299196363  4.40D-08  2.26D-05  2.26D-06   936.3
- d= 0,ls=0.0,diis     4   -156.2299199156 -2.79D-07  6.91D-06  7.13D-08   936.6
- d= 0,ls=0.0,diis     5   -156.2299199229 -7.25D-09  3.13D-06  2.17D-08   936.9
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2299199261 -3.22D-09  6.39D-07  9.58D-10   937.2
- d= 0,ls=0.0,diis     7   -156.2299199262 -1.45D-10  2.01D-07  3.16D-11   937.5
+ d= 0,ls=0.0,diis     1   -156.3728608063 -2.76D+02  3.23D-05  2.69D-06   147.1
+ d= 0,ls=0.0,diis     2   -156.3728614270 -6.21D-07  7.74D-06  7.26D-08   147.1
 
 
-         Total DFT energy =     -156.229919926243
-      One electron energy =     -446.316798685964
-           Coulomb energy =      194.310924854884
-    Exchange-Corr. energy =      -24.529909183588
- Nuclear repulsion energy =      120.305863088425
+         Total DFT energy =     -156.372861427029
+      One electron energy =     -444.585042604161
+           Coulomb energy =      193.557574396980
+    Exchange-Corr. energy =      -24.588957764413
+ Nuclear repulsion energy =      119.243564544564
 
- Numeric. integr. density =       31.999979736369
+ Numeric. integr. density =       31.999994423774
 
-     Total iterative time =      2.5s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009047D+01
-              MO Center=  1.3D+00, -6.8D-01,  2.2D-01, r^2= 2.9D-02
+ Vector    1  Occ=2.000000D+00  E=-1.013013D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.1D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985558   6 C  s         
+    10      0.985523   2 C  s                11      0.109952   2 C  s         
+    15     -0.094782   2 C  s                30      0.032911   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.435504D-01
-              MO Center=  1.1D-01,  8.3D-02, -3.9D-02, r^2= 1.5D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011327D+01
+              MO Center= -1.0D+00, -5.8D-01,  8.6D-02, r^2= 7.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.452313   2 C  s                45      0.184927  10 C  s         
-    10     -0.173721   2 C  s                 6      0.167495   1 C  s         
-    11      0.163908   2 C  s         
+     1      0.923607   1 C  s                40     -0.346407  10 C  s         
+     2      0.106205   1 C  s                 6     -0.091350   1 C  s         
+    41     -0.041652  10 C  s                45      0.040589  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.038879D-01
-              MO Center= -8.4D-01, -4.1D-01,  1.1D-01, r^2= 2.2D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011249D+01
+              MO Center=  2.3D-02,  8.9D-01, -5.7D-01, r^2= 7.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.574816   1 C  s                45     -0.200247  10 C  s         
-     1     -0.188661   1 C  s                 2      0.178811   1 C  s         
+    40      0.923173  10 C  s                 1      0.345296   1 C  s         
+    41      0.104506  10 C  s                45     -0.085196  10 C  s         
+     2      0.037284   1 C  s                 6     -0.025915   1 C  s         
+    10      0.025182   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.659329D-01
-              MO Center=  5.5D-01,  2.0D-01,  8.8D-02, r^2= 2.4D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010169D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.412078   6 C  s                45     -0.404530  10 C  s         
-    13     -0.176315   2 C  py               26      0.161238   6 C  s         
-    25     -0.157541   6 C  s         
+    25      0.985097   6 C  s                26      0.106428   6 C  s         
+    30     -0.080869   6 C  s                15      0.025133   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.310055D-01
-              MO Center=  3.4D-01,  3.7D-01,  4.2D-02, r^2= 3.6D+00
+ Vector    5  Occ=2.000000D+00  E=-8.028873D-01
+              MO Center=  1.1D-01, -1.3D-01,  5.7D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.460597   2 C  s                45     -0.327722  10 C  s         
-    30     -0.303679   6 C  s                43     -0.184524  10 C  py        
-     6     -0.163448   1 C  s         
+    15      0.333222   2 C  s                 6      0.240322   1 C  s         
+    45      0.239154  10 C  s                30      0.198499   6 C  s         
+    11      0.171577   2 C  s                10     -0.161966   2 C  s         
+    26      0.113218   6 C  s                25     -0.102556   6 C  s         
+    40     -0.100129  10 C  s                 1     -0.099550   1 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.764398D-01
-              MO Center= -2.1D-01, -2.1D-02, -1.6D-02, r^2= 3.0D+00
+ Vector    6  Occ=2.000000D+00  E=-6.900516D-01
+              MO Center= -5.1D-01,  3.6D-02, -1.8D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.186916   1 C  px               15      0.166793   2 C  s         
+     6      0.484177   1 C  s                45     -0.437445  10 C  s         
+     1     -0.158722   1 C  s                 2      0.150140   1 C  s         
+    40      0.143184  10 C  s                41     -0.135059  10 C  s         
+    13     -0.102877   2 C  py               23      0.096517   5 H  s         
+    12     -0.090291   2 C  px               19      0.089887   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.496467D-01
-              MO Center=  4.7D-02, -5.9D-02,  1.7D-01, r^2= 3.5D+00
+ Vector    7  Occ=2.000000D+00  E=-6.787140D-01
+              MO Center=  4.5D-01, -1.7D-01,  1.5D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.222086   1 C  py               27      0.199817   6 C  px        
-    30      0.183901   6 C  s                42     -0.163678  10 C  px        
-     8      0.157996   1 C  py        
+    30      0.416046   6 C  s                45     -0.328463  10 C  s         
+     6     -0.252264   1 C  s                26      0.172566   6 C  s         
+    25     -0.163664   6 C  s                12      0.156155   2 C  px        
+    40      0.107209  10 C  s                41     -0.102856  10 C  s         
+    34      0.095380   7 H  s                36      0.093909   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.322289D-01
-              MO Center= -5.3D-01, -3.8D-01,  6.7D-02, r^2= 2.9D+00
+ Vector    8  Occ=2.000000D+00  E=-5.207148D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.261109   1 C  pz                9      0.206493   1 C  pz        
-    28      0.176589   6 C  py               19     -0.156156   3 H  s         
+    15      0.463921   2 C  s                30     -0.282929   6 C  s         
+     6     -0.188052   1 C  s                45     -0.184677  10 C  s         
+    27     -0.178627   6 C  px                3      0.140534   1 C  px        
+    43     -0.139514  10 C  py               11      0.138759   2 C  s         
+    10     -0.134509   2 C  s                34     -0.127802   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.836358D-01
-              MO Center= -3.1D-01, -4.4D-01,  1.4D-01, r^2= 3.2D+00
+ Vector    9  Occ=2.000000D+00  E=-4.513716D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.188899   1 C  pz               27      0.180933   6 C  px        
-    23      0.177933   5 H  s                24      0.173639   5 H  s         
-    28     -0.166472   6 C  py               12     -0.164980   2 C  px        
-    43     -0.161273  10 C  py                9      0.153770   1 C  pz        
+    28      0.221476   6 C  py                3     -0.174423   1 C  px        
+    13      0.154875   2 C  py               34     -0.150824   7 H  s         
+    32      0.142864   6 C  py               36      0.136146   8 H  s         
+    12      0.128765   2 C  px               27      0.128475   6 C  px        
+    42      0.128742  10 C  px               35     -0.121191   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.761569D-01
-              MO Center=  1.7D-01,  8.5D-02,  1.4D-01, r^2= 4.1D+00
+ Vector   10  Occ=2.000000D+00  E=-4.438155D-01
+              MO Center=  1.4D-01, -2.0D-01,  1.2D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.230793  10 C  px               28      0.214468   6 C  py        
-     4     -0.189078   1 C  py               46     -0.174045  10 C  px        
-    32      0.159223   6 C  py        
+     4      0.198475   1 C  py               27      0.193337   6 C  px        
+    12     -0.181652   2 C  px               42     -0.180129  10 C  px        
+    23     -0.155557   5 H  s                51     -0.145062  12 H  s         
+     8      0.142299   1 C  py               46     -0.132516  10 C  px        
+    30      0.123903   6 C  s                43     -0.122258  10 C  py        
 
- Vector   14  Occ=2.000000D+00  E=-3.602815D-01
-              MO Center= -4.7D-02,  2.5D-01,  5.3D-02, r^2= 3.4D+00
+ Vector   11  Occ=2.000000D+00  E=-4.298945D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.1D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.223510   2 C  px                3      0.220624   1 C  px        
-    42      0.201577  10 C  px                7      0.176207   1 C  px        
-    27      0.172702   6 C  px               52      0.162989  12 H  s         
-    46      0.159698  10 C  px        
+     5      0.210430   1 C  pz               44      0.209367  10 C  pz        
+     9      0.154612   1 C  pz               48      0.154820  10 C  pz        
+    38     -0.142866   9 H  s                19     -0.141256   3 H  s         
+    14      0.134127   2 C  pz               21      0.133036   4 H  s         
+    39     -0.131583   9 H  s                 4      0.130274   1 C  py        
 
- Vector   15  Occ=2.000000D+00  E=-3.402483D-01
-              MO Center=  1.3D-02,  1.1D-01, -6.0D-02, r^2= 2.9D+00
+ Vector   12  Occ=2.000000D+00  E=-3.840155D-01
+              MO Center= -7.2D-01,  2.4D-01, -4.2D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.254501   2 C  py               43     -0.196611  10 C  py        
-    39     -0.191575   9 H  s                17      0.188769   2 C  py        
-    44      0.174382  10 C  pz        
+     5      0.241849   1 C  pz               44     -0.232165  10 C  pz        
+     9      0.193524   1 C  pz               48     -0.185057  10 C  pz        
+    38      0.171979   9 H  s                19     -0.167675   3 H  s         
+    39      0.156639   9 H  s                21      0.154209   4 H  s         
+    20     -0.152263   3 H  s                43     -0.151646  10 C  py        
 
- Vector   16  Occ=2.000000D+00  E=-1.742280D-01
-              MO Center=  6.5D-01,  2.2D-01, -1.1D-01, r^2= 2.6D+00
+ Vector   13  Occ=2.000000D+00  E=-3.693242D-01
+              MO Center=  5.2D-02, -6.1D-02,  5.0D-02, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.424927   6 C  pz               48     -0.399281  10 C  pz        
-    29      0.329982   6 C  pz               44     -0.309737  10 C  pz        
-    18      0.209541   2 C  pz               45      0.174616  10 C  s         
-    39      0.168368   9 H  s                14      0.152441   2 C  pz        
+    42      0.248173  10 C  px                4      0.197174   1 C  py        
+    46      0.195353  10 C  px               51      0.174853  12 H  s         
+    23     -0.171234   5 H  s                52      0.164780  12 H  s         
+    24     -0.162128   5 H  s                 8      0.155189   1 C  py        
+    28     -0.154445   6 C  py                5     -0.123959   1 C  pz        
 
- Vector   17  Occ=0.000000D+00  E= 2.183588D-02
-              MO Center=  4.3D-01,  2.2D-02, -2.2D-02, r^2= 2.9D+00
+ Vector   14  Occ=2.000000D+00  E=-3.653040D-01
+              MO Center= -9.1D-02, -2.2D-02, -2.0D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.599774   2 C  pz               33     -0.542899   6 C  pz        
-    45      0.429818  10 C  s                48     -0.378640  10 C  pz        
-    14      0.333793   2 C  pz               29     -0.294744   6 C  pz        
-    30      0.292951   6 C  s                20      0.291155   3 H  s         
-    44     -0.217886  10 C  pz               50     -0.189405  11 H  s         
+    12      0.230753   2 C  px               27     -0.208658   6 C  px        
+     3     -0.204583   1 C  px               42     -0.178332  10 C  px        
+     7     -0.157622   1 C  px               46     -0.152822  10 C  px        
+    16      0.145060   2 C  px               50      0.120416  11 H  s         
+    22      0.115266   4 H  s                31     -0.115119   6 C  px        
 
- Vector   18  Occ=0.000000D+00  E= 3.313982D-02
-              MO Center=  1.4D-01,  3.3D-01, -8.1D-01, r^2= 2.4D+00
+ Vector   15  Occ=2.000000D+00  E=-3.339553D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.228239   9 H  s                45     -0.514582  10 C  s         
-    18      0.494301   2 C  pz               20      0.426893   3 H  s         
-    48      0.367661  10 C  pz                6     -0.316772   1 C  s         
-    15     -0.307089   2 C  s                38      0.236728   9 H  s         
-    14      0.222220   2 C  pz               50      0.203719  11 H  s         
+    13      0.228046   2 C  py               43     -0.216343  10 C  py        
+     3     -0.201692   1 C  px               47     -0.168899  10 C  py        
+    17      0.157072   2 C  py               12      0.155950   2 C  px        
+     7     -0.154758   1 C  px                4     -0.153872   1 C  py        
+    35      0.153479   7 H  s                37     -0.153614   8 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.285590D-01
-              MO Center= -3.5D-01, -1.5D-01,  2.8D-01, r^2= 6.0D+00
+ Vector   16  Occ=2.000000D+00  E=-2.415139D-01
+              MO Center=  5.9D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.389355   1 C  s                24     -0.862043   5 H  s         
-    22     -0.852537   4 H  s                37     -0.647444   8 H  s         
-    52     -0.645785  12 H  s                30      0.593990   6 C  s         
-    45      0.547989  10 C  s                47      0.531664  10 C  py        
-    35     -0.488807   7 H  s                50     -0.486126  11 H  s         
+    33      0.330082   6 C  pz               29      0.304011   6 C  pz        
+    18      0.269813   2 C  pz               14      0.263022   2 C  pz        
+    32      0.180132   6 C  py               28      0.167432   6 C  py        
+    13      0.155744   2 C  py               17      0.152710   2 C  py        
+    39      0.128828   9 H  s                20      0.127774   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.613980D-01
-              MO Center= -5.4D-01,  5.7D-01,  1.2D-01, r^2= 5.1D+00
+ Vector   17  Occ=0.000000D+00  E= 3.533001D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.094666  11 H  s                46      0.865281  10 C  px        
-    52     -0.796606  12 H  s                22      0.750671   4 H  s         
-     7      0.699234   1 C  px               24     -0.681395   5 H  s         
-     6      0.592877   1 C  s                15     -0.434736   2 C  s         
-     8     -0.415082   1 C  py               35      0.341298   7 H  s         
+    33     -0.553726   6 C  pz               18      0.520231   2 C  pz        
+    14      0.319951   2 C  pz               17      0.312357   2 C  py        
+    32     -0.307075   6 C  py               29     -0.295295   6 C  pz        
+    39      0.292583   9 H  s                20      0.287449   3 H  s         
+    22     -0.236289   4 H  s                50     -0.224033  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.644434D-01
-              MO Center= -3.0D-01, -6.4D-01,  4.1D-01, r^2= 5.0D+00
+ Vector   18  Occ=0.000000D+00  E= 1.198872D-01
+              MO Center= -2.0D-01,  4.6D-02, -1.2D-01, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.927067   1 C  py               24      0.925005   5 H  s         
-    22     -0.915367   4 H  s                35      0.887951   7 H  s         
-    37     -0.733385   8 H  s                32      0.669827   6 C  py        
-     6      0.512504   1 C  s                45     -0.397182  10 C  s         
-    15     -0.334617   2 C  s                17      0.286422   2 C  py        
+     6      1.250559   1 C  s                45      1.228262  10 C  s         
+    52     -0.693629  12 H  s                24     -0.672090   5 H  s         
+    30      0.654510   6 C  s                22     -0.647478   4 H  s         
+    50     -0.635672  11 H  s                20     -0.627320   3 H  s         
+    39     -0.612094   9 H  s                37     -0.542490   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.766339D-01
-              MO Center= -2.8D-01, -1.3D-01, -1.7D-01, r^2= 6.3D+00
+ Vector   19  Occ=0.000000D+00  E= 1.582517D-01
+              MO Center= -1.3D-01,  2.3D-01, -1.6D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.621208   1 C  s                20     -1.155993   3 H  s         
-    37      0.807471   8 H  s                45     -0.766800  10 C  s         
-    52      0.744956  12 H  s                30     -0.719269   6 C  s         
-    22     -0.624482   4 H  s                24     -0.548862   5 H  s         
-    31     -0.451894   6 C  px               50      0.415476  11 H  s         
+    52     -0.851553  12 H  s                46      0.814391  10 C  px        
+    24     -0.725414   5 H  s                50      0.705261  11 H  s         
+    22      0.667105   4 H  s                39      0.645072   9 H  s         
+    37     -0.576548   8 H  s                20      0.561519   3 H  s         
+     8     -0.491960   1 C  py                7      0.449307   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 1.990943D-01
-              MO Center=  2.5D-01,  7.1D-01,  2.1D-02, r^2= 5.9D+00
+ Vector   20  Occ=0.000000D+00  E= 1.664298D-01
+              MO Center=  4.7D-01, -5.6D-01,  4.0D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.724787  10 C  s                52     -1.006861  12 H  s         
-    30     -0.994586   6 C  s                50     -0.967950  11 H  s         
-    35      0.699190   7 H  s                37      0.657869   8 H  s         
-    15     -0.636238   2 C  s                20     -0.604649   3 H  s         
-     9     -0.558855   1 C  pz               17     -0.397883   2 C  py        
+    35      1.039482   7 H  s                37     -0.861626   8 H  s         
+    32      0.670474   6 C  py               24      0.602116   5 H  s         
+     6      0.558336   1 C  s                45     -0.558686  10 C  s         
+     8      0.543209   1 C  py               22     -0.444198   4 H  s         
+    20     -0.426449   3 H  s                50      0.383405  11 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.058417D-01
-              MO Center= -3.3D-01, -8.6D-01,  2.6D-02, r^2= 5.2D+00
+ Vector   21  Occ=0.000000D+00  E= 1.834337D-01
+              MO Center= -6.0D-01,  6.1D-02, -3.0D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.385582   6 C  s                20     -1.181834   3 H  s         
-     9     -1.088114   1 C  pz               35     -0.861214   7 H  s         
-    24      0.772754   5 H  s                22      0.664609   4 H  s         
-    37     -0.661358   8 H  s                15     -0.469814   2 C  s         
-    18      0.392051   2 C  pz               39      0.388370   9 H  s         
+     6      1.682066   1 C  s                45     -1.574414  10 C  s         
+    24     -0.894980   5 H  s                20     -0.798628   3 H  s         
+    39      0.792009   9 H  s                52      0.751056  12 H  s         
+    50      0.705273  11 H  s                22     -0.693022   4 H  s         
+     7     -0.291415   1 C  px               37      0.287292   8 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.402166D-01
-              MO Center= -1.7D-01, -2.3D-01,  2.0D-01, r^2= 4.4D+00
+ Vector   22  Occ=0.000000D+00  E= 1.913761D-01
+              MO Center=  5.9D-01, -3.5D-01,  6.7D-02, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.520496   2 C  s                 6     -0.970281   1 C  s         
-    35      0.903408   7 H  s                47      0.865264  10 C  py        
-     8     -0.801133   1 C  py               45     -0.798637  10 C  s         
-    30     -0.769525   6 C  s                 7     -0.636789   1 C  px        
-    31      0.619112   6 C  px               22      0.547566   4 H  s         
+    30      1.487828   6 C  s                35     -0.901505   7 H  s         
+    37     -0.899687   8 H  s                45     -0.812240  10 C  s         
+    39      0.718610   9 H  s                52      0.606135  12 H  s         
+    24      0.564018   5 H  s                 6     -0.550019   1 C  s         
+    20      0.519348   3 H  s                22     -0.476202   4 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.443730D-01
-              MO Center=  8.6D-03,  3.2D-01,  2.0D-01, r^2= 5.9D+00
+ Vector   23  Occ=0.000000D+00  E= 1.993936D-01
+              MO Center= -4.0D-01, -1.6D-01,  5.8D-02, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.232434   2 C  s                46      1.036380  10 C  px        
-    50      1.026462  11 H  s                52     -1.008857  12 H  s         
-     7     -0.864268   1 C  px               24      0.773437   5 H  s         
-    35     -0.693729   7 H  s                37      0.695808   8 H  s         
-     6     -0.687890   1 C  s                32     -0.658903   6 C  py        
+    30      1.060843   6 C  s                20     -0.901519   3 H  s         
+    22      0.879623   4 H  s                 9     -0.865701   1 C  pz        
+    50      0.718077  11 H  s                35     -0.671910   7 H  s         
+    48     -0.595098  10 C  pz               39     -0.568669   9 H  s         
+    37     -0.533121   8 H  s                45     -0.475836  10 C  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.443241D-01
-              MO Center=  2.9D-01,  2.1D-01,  6.7D-02, r^2= 4.5D+00
+ Vector   24  Occ=0.000000D+00  E= 2.043798D-01
+              MO Center= -7.7D-01,  5.1D-01, -5.4D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.730114   2 C  py               16      1.538099   2 C  px        
-    47      1.485929  10 C  py               32     -1.433307   6 C  py        
-    45     -1.355687  10 C  s                 7      1.137876   1 C  px        
-    15      1.111901   2 C  s                37      1.007990   8 H  s         
-    35     -0.997038   7 H  s                 6      0.940526   1 C  s         
+    50     -1.083554  11 H  s                39      1.048376   9 H  s         
+    20     -0.909420   3 H  s                22      0.882353   4 H  s         
+    48      0.828847  10 C  pz                9     -0.717793   1 C  pz        
+    47      0.571925  10 C  py                8     -0.413592   1 C  py        
+    44      0.212623  10 C  pz               46     -0.199487  10 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 3.944749D-01
-              MO Center=  8.3D-01, -3.1D-01,  1.6D-01, r^2= 3.6D+00
+ Vector   25  Occ=0.000000D+00  E= 2.350773D-01
+              MO Center=  2.6D-01, -6.7D-02,  1.1D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.400911   6 C  s                16      2.242516   2 C  px        
-    31      2.188928   6 C  px               17     -1.763058   2 C  py        
-    15      1.516973   2 C  s                32     -0.986168   6 C  py        
-    47     -0.855461  10 C  py                8      0.826174   1 C  py        
-    46     -0.806299  10 C  px               52      0.749357  12 H  s         
+    52     -1.087217  12 H  s                24      1.009719   5 H  s         
+    46      0.878448  10 C  px               37      0.772105   8 H  s         
+    35     -0.698123   7 H  s                 8      0.620273   1 C  py        
+    22     -0.585912   4 H  s                50      0.530516  11 H  s         
+     7     -0.496773   1 C  px               32     -0.475649   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.445976D-01
-              MO Center= -4.4D-01,  8.5D-02, -5.4D-02, r^2= 3.5D+00
+ Vector   26  Occ=0.000000D+00  E= 2.491104D-01
+              MO Center= -2.5D-01, -3.1D-05, -1.0D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.622378   1 C  py               46     -0.537871  10 C  px        
-     4     -0.483112   1 C  py               42      0.403769  10 C  px        
-    31      0.394092   6 C  px               23      0.367756   5 H  s         
-    27     -0.360221   6 C  px                9     -0.355806   1 C  pz        
-    39      0.325379   9 H  s                49     -0.282464  11 H  s         
+    15      2.843835   2 C  s                 6     -1.131717   1 C  s         
+    45     -1.045708  10 C  s                 7     -0.935776   1 C  px        
+    47      0.912380  10 C  py               30     -0.692103   6 C  s         
+    16     -0.600254   2 C  px                8     -0.578370   1 C  py        
+    48     -0.516353  10 C  pz               18     -0.331422   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.447521D-01
+              MO Center=  2.7D-01, -1.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.796678   2 C  py                7      1.296057   1 C  px        
+    16      1.264447   2 C  px               32     -1.150248   6 C  py        
+    37      1.121885   8 H  s                 6      1.115078   1 C  s         
+    45     -1.108632  10 C  s                47      1.111430  10 C  py        
+    35     -1.087199   7 H  s                18     -0.797201   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.350247D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.862631   6 C  s                16     -2.579109   2 C  px        
+    31     -2.393872   6 C  px               15     -2.325244   2 C  s         
+    17      1.199673   2 C  py               18     -1.204536   2 C  pz        
+    32      1.178069   6 C  py               33     -1.092653   6 C  pz        
+     8     -0.849191   1 C  py               46      0.811252  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.492457D-01
+              MO Center= -3.7D-01,  7.7D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.611490  10 C  px                8      0.565951   1 C  py        
+    42      0.464072  10 C  px                4     -0.443502   1 C  py        
+     9     -0.374440   1 C  pz               23      0.369936   5 H  s         
+    51      0.354697  12 H  s                27     -0.310863   6 C  px        
+    47     -0.274580  10 C  py                5      0.272950   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.913808D-01
+              MO Center= -1.7D-01, -3.2D-01,  8.5D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.983815   1 C  px                3     -0.634495   1 C  px        
+    32     -0.612354   6 C  py               47      0.522152  10 C  py        
+    46     -0.441609  10 C  px               16      0.436763   2 C  px        
+    31     -0.412660   6 C  px               48     -0.383394  10 C  pz        
+    43     -0.347084  10 C  py               34     -0.312239   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.010130D-01
+              MO Center=  3.1D-01, -1.9D-01,  8.7D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.625440  10 C  py               29     -0.578523   6 C  pz        
+     9      0.551978   1 C  pz               33      0.483292   6 C  pz        
+    14     -0.420939   2 C  pz               16     -0.367937   2 C  px        
+    43     -0.357780  10 C  py                7     -0.317515   1 C  px        
+    48      0.284027  10 C  pz               13     -0.282129   2 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.110037D-01
+              MO Center=  8.1D-02,  1.9D-01, -6.6D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.778479  10 C  py               16      0.767551   2 C  px        
+    15     -0.689906   2 C  s                48      0.662861  10 C  pz        
+     8      0.609005   1 C  py                7      0.579396   1 C  px        
+    43      0.517970  10 C  py               18      0.461691   2 C  pz        
+    30     -0.462395   6 C  s                44     -0.445305  10 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.677866D-01
+              MO Center= -3.8D-01,  9.3D-02, -1.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.883694  10 C  pz                9      0.873745   1 C  pz        
+     8      0.550352   1 C  py               44      0.529753  10 C  pz        
+     5     -0.510627   1 C  pz               47     -0.493143  10 C  py        
+    19      0.339238   3 H  s                38     -0.339625   9 H  s         
+     4     -0.332542   1 C  py               21     -0.307135   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.119405D-01
+              MO Center=  7.1D-01, -3.9D-01,  3.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.819628   6 C  pz               29     -0.717639   6 C  pz        
+    32      0.495688   6 C  py               28     -0.438146   6 C  py        
+    18     -0.383371   2 C  pz               14      0.376575   2 C  pz        
+    17     -0.358635   2 C  py               16      0.275608   2 C  px        
+    48     -0.264995  10 C  pz               13      0.257673   2 C  py        
+
+ Vector   35  Occ=0.000000D+00  E= 8.405778D-01
+              MO Center=  7.5D-02, -1.7D-01,  8.6D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.037989   2 C  py               47      0.794735  10 C  py        
+     7      0.653573   1 C  px               13     -0.643566   2 C  py        
+    16      0.597445   2 C  px               48     -0.483751  10 C  pz        
+     8      0.470596   1 C  py               18     -0.447849   2 C  pz        
+    34      0.415631   7 H  s                23      0.386338   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.499724D-01
+              MO Center=  1.2D+00, -6.4D-01,  5.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.672906   8 H  s                31      0.651471   6 C  px        
+    34     -0.553817   7 H  s                 7      0.541285   1 C  px        
+    12     -0.505780   2 C  px               30      0.497100   6 C  s         
+    27     -0.465700   6 C  px               46      0.342563  10 C  px        
+    33      0.312130   6 C  pz               16      0.307930   2 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.981497D-01
+              MO Center= -8.1D-02,  5.4D-03,  5.4D-03, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.550740   2 C  px               18      1.344694   2 C  pz        
+    30     -1.310211   6 C  s                 9     -0.982601   1 C  pz        
+    46     -0.946732  10 C  px                6      0.757746   1 C  s         
+    45      0.736458  10 C  s                48     -0.638743  10 C  pz        
+     8      0.560614   1 C  py               24      0.555172   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.327697D-01
+              MO Center= -1.4D-01, -1.4D-02, -1.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.050872   1 C  py               48      1.042137  10 C  pz        
+    16      0.981850   2 C  px               17     -0.964258   2 C  py        
+     9      0.897698   1 C  pz               18     -0.799569   2 C  pz        
+    46     -0.763986  10 C  px               47      0.719004  10 C  py        
+    50     -0.675386  11 H  s                22     -0.668498   4 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.725557D-01
+              MO Center= -5.6D-01,  1.8D-01, -3.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.965601   2 C  px               30     -0.778981   6 C  s         
+    18      0.536295   2 C  pz               38      0.499524   9 H  s         
+    19      0.494528   3 H  s                46     -0.493317  10 C  px        
+    21      0.483251   4 H  s                49      0.483202  11 H  s         
+     8      0.464045   1 C  py               17     -0.459842   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.940530D-01
+              MO Center=  1.2D-01, -1.2D-01,  1.9D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.314578  10 C  px               17     -1.050266   2 C  py        
+     8      0.907751   1 C  py               52     -0.782702  12 H  s         
+    24      0.773905   5 H  s                16     -0.769569   2 C  px        
+     9     -0.749006   1 C  pz                6     -0.709776   1 C  s         
+    35      0.704377   7 H  s                37     -0.700823   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042619D+00
+              MO Center= -6.6D-01,  2.0D-01, -4.0D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.720572   3 H  s                18      0.691590   2 C  pz        
+    39      0.645876   9 H  s                50     -0.625064  11 H  s         
+    19     -0.583633   3 H  s                38     -0.572567   9 H  s         
+    22     -0.538428   4 H  s                49      0.534253  11 H  s         
+    21      0.527571   4 H  s                33     -0.390585   6 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053122D+00
+              MO Center=  8.4D-01, -5.2D-01,  4.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.443764   6 C  py               35      1.298795   7 H  s         
+    37     -1.256300   8 H  s                31      0.894722   6 C  px        
+    46     -0.765293  10 C  px               28     -0.719885   6 C  py        
+    22      0.599530   4 H  s                33     -0.590785   6 C  pz        
+     8     -0.575600   1 C  py               24     -0.509286   5 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077566D+00
+              MO Center= -9.2D-01,  3.0D-01, -6.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.022249   9 H  s                20      1.017108   3 H  s         
+    50      0.889140  11 H  s                22     -0.872739   4 H  s         
+    38      0.643160   9 H  s                19     -0.623213   3 H  s         
+     9      0.576262   1 C  pz               48     -0.545857  10 C  pz        
+    49     -0.520493  11 H  s                21      0.513472   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.087695D+00
+              MO Center= -1.7D-01, -2.0D-01,  1.3D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.825081   5 H  s                51     -0.703003  12 H  s         
+    24     -0.642784   5 H  s                32     -0.605971   6 C  py        
+    52      0.498259  12 H  s                17     -0.485100   2 C  py        
+    31     -0.473458   6 C  px               46      0.450581  10 C  px        
+     7     -0.410203   1 C  px               16     -0.408887   2 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110734D+00
+              MO Center=  3.9D-01, -9.8D-02,  1.1D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.944126  12 H  s                24      0.911636   5 H  s         
+    51     -0.803109  12 H  s                23     -0.700643   5 H  s         
+    31      0.676073   6 C  px               37     -0.661618   8 H  s         
+    35     -0.608150   7 H  s                27     -0.416527   6 C  px        
+    30      0.393662   6 C  s                 6     -0.372910   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.146509D+00
+              MO Center= -6.7D-01,  3.4D-01, -3.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.858379  12 H  s                 8      0.798714   1 C  py        
+    47      0.787609  10 C  py               24      0.752290   5 H  s         
+    46      0.627883  10 C  px               45      0.586943  10 C  s         
+     6     -0.538388   1 C  s                50     -0.522789  11 H  s         
+    21     -0.506693   4 H  s                49      0.503072  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167431D+00
+              MO Center=  2.2D-01, -1.9D-01,  1.7D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.739100   2 C  px               30     -1.660716   6 C  s         
+    31      1.389911   6 C  px               17     -1.355025   2 C  py        
+    18      1.307385   2 C  pz               15      0.717556   2 C  s         
+    35     -0.714786   7 H  s                37     -0.711956   8 H  s         
+     6      0.690192   1 C  s                45      0.686163  10 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.424212D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.293376   6 C  s                26     -1.249699   6 C  s         
+    11     -0.930734   2 C  s                15      0.902569   2 C  s         
+    16     -0.809147   2 C  px               37     -0.618287   8 H  s         
+    35     -0.596289   7 H  s                41     -0.543595  10 C  s         
+     2     -0.539016   1 C  s                45      0.531546  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.511002D+00
+              MO Center=  6.4D-01, -4.2D-01,  3.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.082663   2 C  py               32     -2.210585   6 C  py        
+    16      2.188936   2 C  px               45     -1.439253  10 C  s         
+    31     -1.411311   6 C  px               18     -1.341380   2 C  pz        
+     6      1.329349   1 C  s                33      0.985254   6 C  pz        
+     7      0.851616   1 C  px               35     -0.771018   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742406D+00
+              MO Center=  4.5D-01, -2.6D-01,  1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.716074   6 C  s                 6     -1.977642   1 C  s         
+    45     -1.846266  10 C  s                15     -1.778518   2 C  s         
+    16     -1.745099   2 C  px               26     -1.308097   6 C  s         
+    41      0.963008  10 C  s                 2      0.929310   1 C  s         
+    31     -0.899112   6 C  px               11      0.712976   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.910846D+00
+              MO Center=  4.7D-02, -7.4D-02,  2.5D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.937810   2 C  s                45     -2.750114  10 C  s         
+     6     -2.606103   1 C  s                30     -2.185856   6 C  s         
+    11     -1.626004   2 C  s                41      0.976689  10 C  s         
+     2      0.927210   1 C  s                 7     -0.598215   1 C  px        
+    31      0.571590   6 C  px               52      0.496194  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034369D+00
+              MO Center= -5.4D-01,  1.4D-01, -2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.101061   1 C  s                45     -3.962998  10 C  s         
+    17      2.188290   2 C  py               16      1.601763   2 C  px        
+     2     -1.515892   1 C  s                41      1.468706  10 C  s         
+    18     -0.954082   2 C  pz               32     -0.864523   6 C  py        
+     7      0.757077   1 C  px               47      0.708145  10 C  py        
 
 
  center of mass
  --------------
- x =   0.02168501 y =   0.00884577 z =   0.11949317
+ x =   0.16243839 y =  -0.23545032 z =   0.09027004
 
  moments of inertia (a.u.)
  ------------------
-         196.387758266573         -11.870676812063          -1.137483266331
-         -11.870676812063         216.694724403898          33.654147893896
-          -1.137483266331          33.654147893896         377.021246862069
+         215.103577377625         -22.297197312573         -23.354411315966
+         -22.297197312573         251.488177882660          78.649141799396
+         -23.354411315966          78.649141799396         341.979854231631
 
      Multipole analysis of the density
      ---------------------------------
@@ -132186,19 +226474,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.332916     -0.095641     -0.095641     -0.141634
-     1   0 1 0     -0.118622     -0.093801     -0.093801      0.068981
-     1   0 0 1     -0.080798     -1.670227     -1.670227      3.259656
+     1   1 0 0     -0.157623     -2.103206     -2.103206      4.048790
+     1   0 1 0      0.059196      3.530039      3.530039     -7.000882
+     1   0 0 1     -0.112986     -1.126779     -1.126779      2.140572
 
-     2   2 0 0    -19.306807    -73.990719    -73.990719    128.674630
-     2   1 1 0      0.680888     -4.086513     -4.086513      8.853914
-     2   1 0 1     -0.436957     -0.290227     -0.290227      0.143497
-     2   0 2 0    -20.062554    -67.317696    -67.317696    114.572838
-     2   0 1 1      0.313825     10.386877     10.386877    -20.459930
-     2   0 0 2    -21.447042    -18.344770    -18.344770     15.242497
+     2   2 0 0    -19.093131    -71.221217    -71.221217    123.349303
+     2   1 1 0      0.263752     -6.859586     -6.859586     13.982924
+     2   1 0 1      0.156249     -7.074597     -7.074597     14.305444
+     2   0 2 0    -19.383855    -60.912142    -60.912142    102.440430
+     2   0 1 1     -0.790385     24.663503     24.663503    -50.117391
+     2   0 0 2    -20.430284    -31.874823    -31.874823     43.319361
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -132219,28 +226568,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.427198  -1.319401   0.311382   -0.001858   0.002479  -0.003881
-   2 C       0.137785   0.008906   0.321799   -0.010822   0.020034  -0.009756
-   3 H      -2.986932  -1.897199  -1.606997   -0.002968  -0.002336  -0.002415
-   4 H      -3.919856  -0.084038   1.038157   -0.001832   0.000342  -0.002204
-   5 H      -2.293713  -3.013658   1.472523    0.002850   0.002634  -0.001970
-   6 C       2.379686  -1.292454   0.406318    0.000032   0.003816  -0.028328
-   7 H       2.438930  -3.191298   1.100541   -0.002422   0.010571   0.004986
-   8 H       4.120344  -0.207167   0.261941   -0.001180   0.005377  -0.001250
-   9 H       0.742370   0.556225  -2.133203    0.027114  -0.063404   0.006749
-  10 C       0.137923   2.674576  -0.466022   -0.006152   0.010888   0.023223
-  11 H      -1.541090   3.813940  -0.020066   -0.003179   0.008857   0.017241
-  12 H       1.929139   3.662416  -0.294100    0.000418   0.000742  -0.002395
+   1 C      -2.253080  -1.557853   0.364380   -0.000168   0.000283   0.000338
+   2 C       0.317060  -0.302785   0.217378   -0.000370   0.000160   0.001120
+   3 H      -2.896806  -2.027218  -1.552389    0.001036   0.000745  -0.000060
+   4 H      -3.661725  -0.271678   1.182309   -0.000738   0.000116  -0.000534
+   5 H      -2.200120  -3.292469   1.486462   -0.000230   0.000068  -0.000153
+   6 C       2.415598  -1.315581   1.182768   -0.000185  -0.000051   0.000589
+   7 H       2.426546  -3.114920   2.169915    0.001456  -0.000768  -0.000504
+   8 H       4.229860  -0.383275   0.962352   -0.000508   0.000106  -0.000999
+   9 H      -0.116935   1.755520  -3.258367    0.000249  -0.000801   0.000441
+  10 C       0.364736   2.144094  -1.276801   -0.000221  -0.000249   0.000389
+  11 H      -1.030337   3.500182  -0.557805    0.000082   0.000579  -0.000827
+  12 H       2.232420   3.025728  -1.218255   -0.000403  -0.000189   0.000200
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     6
- neb: final energy  -156.22991992624270     
+ neb: final energy  -156.37286142702942     
  neb: running bead                     7
 
                                  NWChem DFT Module
@@ -132250,6 +226599,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -132266,9 +226625,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -132297,7 +226656,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -132309,313 +226668,571 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    938.1
-   Time prior to 1st pass:    938.1
+   Time after variat. SCF:    147.4
+   Time prior to 1st pass:    147.4
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214184
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.943D+05 #integrals = 8.851D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1142228
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3210675752 -2.77D+02  1.30D-04  2.98D-05   938.8
- d= 0,ls=0.0,diis     2   -156.3210738428 -6.27D-06  4.49D-05  1.69D-06   939.1
- d= 0,ls=0.0,diis     3   -156.3210737691  7.37D-08  2.42D-05  2.53D-06   939.4
- d= 0,ls=0.0,diis     4   -156.3210740944 -3.25D-07  4.73D-06  8.85D-08   939.7
- d= 0,ls=0.0,diis     5   -156.3210741051 -1.07D-08  1.41D-06  5.03D-09   940.0
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3210741058 -7.24D-10  2.71D-07  1.18D-10   940.3
- d= 0,ls=0.0,diis     7   -156.3210741058 -1.98D-11  1.02D-07  8.74D-12   940.6
+ d= 0,ls=0.0,diis     1   -156.3730170492 -2.76D+02  2.46D-05  1.53D-06   147.5
+ d= 0,ls=0.0,diis     2   -156.3730174013 -3.52D-07  6.70D-06  5.79D-08   147.5
 
 
-         Total DFT energy =     -156.321074105819
-      One electron energy =     -446.970365769484
-           Coulomb energy =      194.732639112036
-    Exchange-Corr. energy =      -24.586744976722
- Nuclear repulsion energy =      120.503397528351
+         Total DFT energy =     -156.373017401305
+      One electron energy =     -444.577891853335
+           Coulomb energy =      193.553866619764
+    Exchange-Corr. energy =      -24.588933828905
+ Nuclear repulsion energy =      119.239941661172
 
- Numeric. integr. density =       32.000019484162
+ Numeric. integr. density =       31.999995142216
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009332D+01
-              MO Center=  1.3D+00, -6.7D-01,  3.0D-01, r^2= 2.9D-02
+ Vector    1  Occ=2.000000D+00  E=-1.013012D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.1D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985410   6 C  s         
+    10      0.985520   2 C  s                11      0.109946   2 C  s         
+    15     -0.094788   2 C  s                30      0.032955   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.219033D-01
-              MO Center=  8.9D-02,  8.9D-02,  1.5D-02, r^2= 1.6D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011322D+01
+              MO Center= -9.6D-01, -5.0D-01,  4.8D-02, r^2= 9.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.371999   2 C  s                45      0.254253  10 C  s         
-     6      0.191921   1 C  s                10     -0.163943   2 C  s         
-    11      0.162731   2 C  s                30      0.160039   6 C  s         
+     1      0.901813   1 C  s                40     -0.399844  10 C  s         
+     2      0.103836   1 C  s                 6     -0.089669   1 C  s         
+    41     -0.047694  10 C  s                45      0.045511  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.959823D-01
-              MO Center= -7.9D-01, -2.7D-01,  7.0D-02, r^2= 2.4D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011253D+01
+              MO Center= -3.3D-02,  8.1D-01, -5.3D-01, r^2= 9.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.559451   1 C  s                45     -0.299765  10 C  s         
-     1     -0.182925   1 C  s                 2      0.172917   1 C  s         
+    40      0.901316  10 C  s                 1      0.398757   1 C  s         
+    41      0.101897  10 C  s                45     -0.082762  10 C  s         
+     2      0.043437   1 C  s                 6     -0.031165   1 C  s         
+    10      0.025975   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.732324D-01
-              MO Center=  5.7D-01,  9.3D-02,  7.8D-02, r^2= 2.5D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010172D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.423365   6 C  s                45     -0.400398  10 C  s         
-    26      0.170592   6 C  s                25     -0.164071   6 C  s         
+    25      0.985095   6 C  s                26      0.106428   6 C  s         
+    30     -0.080897   6 C  s                15      0.025151   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.184367D-01
-              MO Center=  3.3D-01,  8.8D-02,  9.8D-02, r^2= 3.7D+00
+ Vector    5  Occ=2.000000D+00  E=-8.028683D-01
+              MO Center=  1.1D-01, -1.3D-01,  5.6D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.476908   2 C  s                30     -0.284992   6 C  s         
-    45     -0.248812  10 C  s                 6     -0.181405   1 C  s         
-    43     -0.180994  10 C  py               27     -0.169123   6 C  px        
+    15      0.333058   2 C  s                 6      0.240206   1 C  s         
+    45      0.239181  10 C  s                30      0.198720   6 C  s         
+    11      0.171646   2 C  s                10     -0.161986   2 C  s         
+    26      0.113301   6 C  s                25     -0.102640   6 C  s         
+     1     -0.099574   1 C  s                40     -0.100024  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.655884D-01
-              MO Center= -5.7D-02,  2.9D-01, -6.4D-02, r^2= 3.1D+00
+ Vector    6  Occ=2.000000D+00  E=-6.900717D-01
+              MO Center= -5.0D-01,  5.3D-02, -1.9D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.180249  10 C  py               49      0.154648  11 H  s         
+     6      0.480364   1 C  s                45     -0.442181  10 C  s         
+     1     -0.157453   1 C  s                 2      0.148914   1 C  s         
+    40      0.144762  10 C  s                41     -0.136599  10 C  s         
+    13     -0.104307   2 C  py               23      0.095970   5 H  s         
+    51     -0.090462  12 H  s                19      0.088952   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.459235D-01
-              MO Center=  1.5D-01, -7.1D-02,  1.6D-01, r^2= 3.5D+00
+ Vector    7  Occ=2.000000D+00  E=-6.787049D-01
+              MO Center=  4.4D-01, -1.9D-01,  1.5D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.207986   1 C  py               42     -0.193091  10 C  px        
-    12     -0.189437   2 C  px               27      0.180880   6 C  px        
-    30      0.158341   6 C  s         
+    30      0.416309   6 C  s                45     -0.321979  10 C  s         
+     6     -0.259667   1 C  s                26      0.172713   6 C  s         
+    25     -0.163790   6 C  s                12      0.157245   2 C  px        
+    40      0.105138  10 C  s                41     -0.100926  10 C  s         
+    34      0.095346   7 H  s                36      0.094151   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.321372D-01
-              MO Center= -1.3D-01, -2.1D-01,  6.1D-02, r^2= 3.2D+00
+ Vector    8  Occ=2.000000D+00  E=-5.207055D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.210398   6 C  py               44      0.168271  10 C  pz        
-    21      0.153806   4 H  s         
+    15      0.463880   2 C  s                30     -0.282826   6 C  s         
+     6     -0.187785   1 C  s                45     -0.184929  10 C  s         
+    27     -0.178177   6 C  px                3      0.140312   1 C  px        
+    43     -0.139773  10 C  py               11      0.138805   2 C  s         
+    10     -0.134524   2 C  s                34     -0.127560   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.926841D-01
-              MO Center= -7.8D-01, -3.3D-01, -1.1D-01, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.514487D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.309403   1 C  pz                9      0.246663   1 C  pz        
-    19     -0.206950   3 H  s                20     -0.195274   3 H  s         
+    28      0.219676   6 C  py                3     -0.174271   1 C  px        
+    13      0.156419   2 C  py               34     -0.149459   7 H  s         
+    32      0.141759   6 C  py               36      0.137762   8 H  s         
+    27      0.132479   6 C  px               12      0.125655   2 C  px        
+    42      0.125972  10 C  px               35     -0.120255   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.735444D-01
-              MO Center= -1.5D-01, -2.6D-01,  2.4D-01, r^2= 3.9D+00
+ Vector   10  Occ=2.000000D+00  E=-4.437612D-01
+              MO Center=  1.5D-01, -2.0D-01,  1.1D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.207226   1 C  py               27     -0.193288   6 C  px        
-     3     -0.183982   1 C  px               21      0.181532   4 H  s         
-    22      0.176892   4 H  s                36     -0.166797   8 H  s         
-     8      0.165820   1 C  py               37     -0.161363   8 H  s         
-    42      0.161395  10 C  px        
+     4      0.198159   1 C  py               27      0.190804   6 C  px        
+    12     -0.184291   2 C  px               42     -0.182991  10 C  px        
+    23     -0.154790   5 H  s                51     -0.146189  12 H  s         
+     8      0.141975   1 C  py               46     -0.134597  10 C  px        
+    30      0.124357   6 C  s                16     -0.121621   2 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.564483D-01
-              MO Center= -8.5D-02,  5.8D-01, -1.8D-02, r^2= 3.1D+00
+ Vector   11  Occ=2.000000D+00  E=-4.298879D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.0D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.250294  10 C  px               12      0.242509   2 C  px        
-     3     -0.203484   1 C  px               46     -0.201969  10 C  px        
-    52     -0.197698  12 H  s                51     -0.185610  12 H  s         
-    27     -0.161673   6 C  px                7     -0.160116   1 C  px        
+     5      0.211167   1 C  pz               44      0.210406  10 C  pz        
+     9      0.155283   1 C  pz               48      0.155502  10 C  pz        
+    38     -0.141407   9 H  s                19     -0.140196   3 H  s         
+    14      0.134424   2 C  pz               21      0.134108   4 H  s         
+    49      0.132361  11 H  s                39     -0.130300   9 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.240685D-01
-              MO Center=  1.4D-01,  1.5D-01,  1.3D-02, r^2= 2.9D+00
+ Vector   12  Occ=2.000000D+00  E=-3.840537D-01
+              MO Center= -7.3D-01,  2.5D-01, -4.1D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.298126   2 C  py               44      0.223120  10 C  pz        
-    17      0.218229   2 C  py               43     -0.205744  10 C  py        
-    48      0.183950  10 C  pz               47     -0.155229  10 C  py        
-     4     -0.154423   1 C  py               35      0.151583   7 H  s         
+     5      0.240676   1 C  pz               44     -0.233612  10 C  pz        
+     9      0.192590   1 C  pz               48     -0.186451  10 C  pz        
+    38      0.169558   9 H  s                19     -0.166074   3 H  s         
+    21      0.156353   4 H  s                39      0.154357   9 H  s         
+    49     -0.152409  11 H  s                20     -0.150831   3 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.229955D-01
-              MO Center=  6.2D-01, -2.0D-01,  1.2D-01, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.692937D-01
+              MO Center=  5.2D-02, -7.7D-02,  4.4D-02, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.370868   6 C  pz               29      0.336178   6 C  pz        
-    18      0.329529   2 C  pz               14      0.287782   2 C  pz        
-    48     -0.187780  10 C  pz               44     -0.184116  10 C  pz        
-    39      0.153712   9 H  s         
+    42      0.246767  10 C  px                4      0.196703   1 C  py        
+    46      0.194221  10 C  px               51      0.174753  12 H  s         
+    23     -0.172251   5 H  s                52      0.164777  12 H  s         
+    24     -0.163028   5 H  s                 8      0.154973   1 C  py        
+    28     -0.154198   6 C  py                5     -0.126508   1 C  pz        
 
- Vector   17  Occ=0.000000D+00  E= 2.978848D-02
-              MO Center=  4.1D-01, -3.1D-01,  1.4D-01, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.651927D-01
+              MO Center= -8.6D-02, -2.3D-02, -2.9D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.637996   2 C  pz               33     -0.583822   6 C  pz        
-    20      0.448982   3 H  s                39      0.391371   9 H  s         
-    14      0.368346   2 C  pz               29     -0.294579   6 C  pz        
-     6     -0.211065   1 C  s                 9      0.172594   1 C  pz        
-    52     -0.159359  12 H  s                32     -0.153348   6 C  py        
+    12      0.230021   2 C  px               27     -0.207274   6 C  px        
+     3     -0.204279   1 C  px               42     -0.179380  10 C  px        
+     7     -0.157534   1 C  px               46     -0.153686  10 C  px        
+    16      0.144695   2 C  px               50      0.117967  11 H  s         
+    31     -0.114175   6 C  px               22      0.113380   4 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.060847D-01
-              MO Center= -3.1D-01,  5.8D-01, -3.4D-01, r^2= 4.8D+00
+ Vector   15  Occ=2.000000D+00  E=-3.340642D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.186271  10 C  s                 6      0.965615   1 C  s         
-    39     -0.905875   9 H  s                50     -0.700969  11 H  s         
-    22     -0.676686   4 H  s                20     -0.467541   3 H  s         
-    30      0.437889   6 C  s                37     -0.428919   8 H  s         
-    48     -0.428938  10 C  pz               15      0.426471   2 C  s         
+    13      0.227887   2 C  py               43     -0.217940  10 C  py        
+     3     -0.202731   1 C  px               47     -0.170235  10 C  py        
+    12      0.156527   2 C  px               17      0.157029   2 C  py        
+     7     -0.155521   1 C  px               35      0.153401   7 H  s         
+    37     -0.153545   8 H  s                 4     -0.152581   1 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.486716D-01
-              MO Center=  2.5D-01,  1.1D-01,  1.1D-02, r^2= 5.5D+00
+ Vector   16  Occ=2.000000D+00  E=-2.416023D-01
+              MO Center=  5.9D-01, -3.7D-01,  2.9D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.962024   5 H  s                 6     -0.874254   1 C  s         
-    52      0.860070  12 H  s                39     -0.766805   9 H  s         
-    37      0.659460   8 H  s                30     -0.597284   6 C  s         
-    46     -0.547749  10 C  px               48     -0.529240  10 C  pz        
-    31     -0.451045   6 C  px               35      0.443075   7 H  s         
+    33      0.328052   6 C  pz               29      0.302322   6 C  pz        
+    18      0.268485   2 C  pz               14      0.262977   2 C  pz        
+    32      0.182539   6 C  py               28      0.169343   6 C  py        
+    13      0.155748   2 C  py               17      0.153674   2 C  py        
+    39      0.128000   9 H  s                20      0.127146   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.651711D-01
-              MO Center=  2.0D-01,  3.1D-01,  7.8D-03, r^2= 5.4D+00
+ Vector   17  Occ=0.000000D+00  E= 3.546120D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.956167  11 H  s                35      0.945567   7 H  s         
-    46      0.769482  10 C  px               52     -0.669926  12 H  s         
-    39     -0.662102   9 H  s                32      0.573598   6 C  py        
-    48     -0.527529  10 C  pz               37     -0.484698   8 H  s         
-     7      0.481889   1 C  px               22      0.364682   4 H  s         
+    33     -0.551560   6 C  pz               18      0.521422   2 C  pz        
+    14      0.319616   2 C  pz               17      0.311937   2 C  py        
+    32     -0.310655   6 C  py               29     -0.294658   6 C  pz        
+    39      0.284781   9 H  s                20      0.280828   3 H  s         
+    22     -0.242856   4 H  s                50     -0.233382  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.710977D-01
-              MO Center= -3.3D-01, -2.6D-01,  1.4D-01, r^2= 5.4D+00
+ Vector   18  Occ=0.000000D+00  E= 1.198740D-01
+              MO Center= -2.0D-01,  3.8D-02, -1.1D-01, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.025673   4 H  s                 8     -0.906329   1 C  py        
-    37      0.896448   8 H  s                24     -0.848620   5 H  s         
-    45      0.685816  10 C  s                39     -0.639164   9 H  s         
-    47     -0.489050  10 C  py               30     -0.473395   6 C  s         
-    32     -0.449368   6 C  py               20     -0.347594   3 H  s         
+     6      1.247658   1 C  s                45      1.229570  10 C  s         
+    52     -0.694410  12 H  s                24     -0.676048   5 H  s         
+    30      0.657114   6 C  s                22     -0.641786   4 H  s         
+    50     -0.631875  11 H  s                20     -0.627091   3 H  s         
+    39     -0.614382   9 H  s                37     -0.539944   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.790915D-01
-              MO Center= -7.6D-01, -2.2D-01, -1.3D-01, r^2= 5.8D+00
+ Vector   19  Occ=0.000000D+00  E= 1.580894D-01
+              MO Center= -1.4D-01,  2.0D-01, -1.6D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.836882   1 C  s                20     -1.121724   3 H  s         
-    22     -0.923276   4 H  s                45     -0.911591  10 C  s         
-    30     -0.669681   6 C  s                37      0.552491   8 H  s         
-    52      0.539699  12 H  s                50      0.508520  11 H  s         
-    24     -0.487963   5 H  s                35      0.447099   7 H  s         
+    52     -0.840782  12 H  s                46      0.812531  10 C  px        
+    24     -0.733396   5 H  s                50      0.696085  11 H  s         
+    22      0.659871   4 H  s                39      0.654397   9 H  s         
+    20      0.582626   3 H  s                37     -0.559737   8 H  s         
+     8     -0.498533   1 C  py                7      0.447265   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 1.999817D-01
-              MO Center=  6.7D-01,  6.8D-01,  1.1D-01, r^2= 5.6D+00
+ Vector   20  Occ=0.000000D+00  E= 1.663204D-01
+              MO Center=  5.0D-01, -5.4D-01,  3.8D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.461696  10 C  s                30     -1.266493   6 C  s         
-    52     -1.081099  12 H  s                35      0.914017   7 H  s         
-    50     -0.907597  11 H  s                37      0.728022   8 H  s         
-    48      0.590391  10 C  pz               15     -0.454178   2 C  s         
-    17     -0.451285   2 C  py               39      0.373332   9 H  s         
+    35      1.026759   7 H  s                37     -0.879093   8 H  s         
+    32      0.666644   6 C  py               24      0.592220   5 H  s         
+     6      0.554074   1 C  s                45     -0.554915  10 C  s         
+     8      0.538602   1 C  py               22     -0.432218   4 H  s         
+    20     -0.421076   3 H  s                52     -0.401823  12 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.092053D-01
-              MO Center= -9.4D-01, -7.2D-01, -1.3D-01, r^2= 4.3D+00
+ Vector   21  Occ=0.000000D+00  E= 1.833816D-01
+              MO Center= -6.0D-01,  8.9D-02, -2.9D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.324162   3 H  s                 9      1.217824   1 C  pz        
-    24     -0.930761   5 H  s                30     -0.823304   6 C  s         
-    22     -0.649537   4 H  s                39     -0.506237   9 H  s         
-    35      0.487044   7 H  s                15      0.468406   2 C  s         
-    18     -0.404409   2 C  pz               50      0.377304  11 H  s         
+     6      1.676414   1 C  s                45     -1.587691  10 C  s         
+    24     -0.880596   5 H  s                20     -0.784308   3 H  s         
+    39      0.785431   9 H  s                52      0.762882  12 H  s         
+    22     -0.713340   4 H  s                50      0.715855  11 H  s         
+     7     -0.297663   1 C  px               47     -0.290423  10 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.350109D-01
-              MO Center= -3.3D-02, -2.5D-02,  2.4D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.924173D-01
+              MO Center=  6.7D-01, -4.1D-01,  1.4D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.990467   7 H  s                50     -0.918169  11 H  s         
-    22      0.880530   4 H  s                24     -0.823675   5 H  s         
-    46     -0.821950  10 C  px                8     -0.770741   1 C  py        
-    52      0.713645  12 H  s                32      0.610786   6 C  py        
-    37     -0.602877   8 H  s                47      0.577295  10 C  py        
+    30      1.555593   6 C  s                35     -0.941433   7 H  s         
+    37     -0.925396   8 H  s                45     -0.806856  10 C  s         
+    39      0.656308   9 H  s                52      0.626118  12 H  s         
+     6     -0.596387   1 C  s                24      0.594258   5 H  s         
+    20      0.492341   3 H  s                22     -0.429579   4 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.565503D-01
-              MO Center= -4.2D-01,  3.0D-02,  3.7D-02, r^2= 3.7D+00
+ Vector   23  Occ=0.000000D+00  E= 1.987114D-01
+              MO Center= -4.4D-01, -4.1D-02, -9.9D-03, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.780118   2 C  s                 6     -1.192915   1 C  s         
-     7     -1.081505   1 C  px               47      0.979378  10 C  py        
-    45     -0.904780  10 C  s                30     -0.690188   6 C  s         
-    16     -0.677893   2 C  px               52     -0.528739  12 H  s         
-    46      0.492561  10 C  px                8     -0.451012   1 C  py        
+    30      0.978119   6 C  s                20     -0.880236   3 H  s         
+    22      0.878790   4 H  s                 9     -0.849175   1 C  pz        
+    50      0.783893  11 H  s                48     -0.656281  10 C  pz        
+    39     -0.648915   9 H  s                35     -0.614770   7 H  s         
+    37     -0.502592   8 H  s                45     -0.443329  10 C  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.382427D-01
-              MO Center=  3.4D-01,  3.5D-02,  4.6D-02, r^2= 4.7D+00
+ Vector   24  Occ=0.000000D+00  E= 2.042350D-01
+              MO Center= -8.3D-01,  4.6D-01, -5.2D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.820618   2 C  py               47      1.319557  10 C  py        
-    32     -1.302317   6 C  py               45     -1.251897  10 C  s         
-    16      1.198394   2 C  px               37      1.191504   8 H  s         
-     7      1.170103   1 C  px               35     -1.033584   7 H  s         
-     6      0.995772   1 C  s                31     -0.575258   6 C  px        
+    50      1.056191  11 H  s                39     -1.032849   9 H  s         
+    20      0.941294   3 H  s                22     -0.918914   4 H  s         
+    48     -0.818586  10 C  pz                9      0.747760   1 C  pz        
+    47     -0.545133  10 C  py                8      0.433141   1 C  py        
+    44     -0.210450  10 C  pz                5      0.195954   1 C  pz        
 
- Vector   28  Occ=0.000000D+00  E= 4.047866D-01
-              MO Center=  9.7D-01, -5.0D-01,  2.6D-01, r^2= 3.3D+00
+ Vector   25  Occ=0.000000D+00  E= 2.352067D-01
+              MO Center=  2.6D-01, -9.4D-02,  1.1D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.916574   6 C  s                16      2.688287   2 C  px        
-    31      2.360620   6 C  px               15      2.280599   2 C  s         
-    17     -1.342805   2 C  py               32     -1.313872   6 C  py        
-     8      0.864048   1 C  py               46     -0.744721  10 C  px        
-     6      0.552651   1 C  s                52      0.555185  12 H  s         
+    52     -1.082889  12 H  s                24      1.018614   5 H  s         
+    46      0.880767  10 C  px               37      0.770045   8 H  s         
+    35     -0.705697   7 H  s                 8      0.608778   1 C  py        
+    22     -0.561903   4 H  s                50      0.520702  11 H  s         
+     7     -0.509766   1 C  px               32     -0.479437   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.487259D-01
-              MO Center= -5.3D-01,  2.5D-01, -8.1D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.490120D-01
+              MO Center= -2.5D-01,  4.0D-03, -1.1D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.613675   1 C  py               47     -0.552774  10 C  py        
-     4     -0.490019   1 C  py               46     -0.451446  10 C  px        
-    42      0.392821  10 C  px               23      0.351605   5 H  s         
-    51      0.332490  12 H  s                27     -0.329863   6 C  px        
-    15     -0.328149   2 C  s                 9     -0.322486   1 C  pz        
+    15      2.843769   2 C  s                 6     -1.124980   1 C  s         
+    45     -1.053471  10 C  s                 7     -0.926424   1 C  px        
+    47      0.919369  10 C  py               30     -0.690234   6 C  s         
+    16     -0.600209   2 C  px                8     -0.587230   1 C  py        
+    48     -0.516725  10 C  pz               18     -0.321480   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.447275D-01
+              MO Center=  2.6D-01, -1.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.799751   2 C  py                7      1.297653   1 C  px        
+    16      1.265219   2 C  px               32     -1.149221   6 C  py        
+     6      1.117218   1 C  s                37      1.118973   8 H  s         
+    45     -1.111646  10 C  s                47      1.111725  10 C  py        
+    35     -1.090808   7 H  s                18     -0.797627   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.355737D-01
+              MO Center=  1.0D+00, -5.9D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.860183   6 C  s                16     -2.569621   2 C  px        
+    31     -2.390971   6 C  px               15     -2.327860   2 C  s         
+    18     -1.216884   2 C  pz               17      1.200886   2 C  py        
+    32      1.167090   6 C  py               33     -1.114116   6 C  pz        
+     8     -0.846384   1 C  py               46      0.811974  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.491077D-01
+              MO Center= -3.7D-01,  8.1D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.617193  10 C  px                8      0.570634   1 C  py        
+    42      0.466940  10 C  px                4     -0.446510   1 C  py        
+     9     -0.370349   1 C  pz               23      0.368427   5 H  s         
+    51      0.356214  12 H  s                27     -0.305815   6 C  px        
+     5      0.271838   1 C  pz               47     -0.270348  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.917087D-01
+              MO Center= -1.4D-01, -2.8D-01,  7.1D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.965216   1 C  px                3     -0.620388   1 C  px        
+    32     -0.610493   6 C  py               47      0.551352  10 C  py        
+    46     -0.430544  10 C  px               31     -0.415580   6 C  px        
+    16      0.406897   2 C  px               48     -0.396394  10 C  pz        
+    43     -0.365695  10 C  py               17      0.318832   2 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.014573D-01
+              MO Center=  3.2D-01, -2.3D-01,  1.1D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.576118   6 C  pz               47      0.552287  10 C  py        
+     9      0.545039   1 C  pz               33      0.485654   6 C  pz        
+    14     -0.437978   2 C  pz               48      0.338958  10 C  pz        
+    43     -0.313131  10 C  py               16     -0.303006   2 C  px        
+     7     -0.292759   1 C  px               13     -0.287010   2 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.105552D-01
+              MO Center=  4.3D-02,  1.8D-01, -8.0D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.806585   2 C  px               47     -0.809947  10 C  py        
+    15     -0.703509   2 C  s                48      0.633184  10 C  pz        
+     7      0.624488   1 C  px                8      0.606386   1 C  py        
+    43      0.534311  10 C  py               30     -0.482636   6 C  s         
+     3     -0.471413   1 C  px               18      0.467326   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.678562D-01
+              MO Center= -3.8D-01,  8.6D-02, -1.3D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.883048  10 C  pz                9      0.878645   1 C  pz        
+     8      0.543934   1 C  py               44      0.525866  10 C  pz        
+     5     -0.513074   1 C  pz               47     -0.500923  10 C  py        
+    19      0.335358   3 H  s                38     -0.334554   9 H  s         
+     4     -0.325906   1 C  py               21     -0.311614   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.124089D-01
+              MO Center=  7.2D-01, -4.0D-01,  3.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.825377   6 C  pz               29     -0.719999   6 C  pz        
+    32      0.496166   6 C  py               28     -0.436212   6 C  py        
+    18     -0.416810   2 C  pz               14      0.390643   2 C  pz        
+    17     -0.345335   2 C  py               13      0.256759   2 C  py        
+    38     -0.252232   9 H  s                19     -0.245794   3 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.410870D-01
+              MO Center=  5.1D-02, -1.6D-01,  6.6D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.038335   2 C  py               47      0.800303  10 C  py        
+     7      0.664273   1 C  px               13     -0.640569   2 C  py        
+    16      0.617388   2 C  px                8      0.480049   1 C  py        
+    48     -0.477842  10 C  pz               18     -0.453398   2 C  pz        
+    34      0.395186   7 H  s                23      0.389054   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.496528D-01
+              MO Center=  1.2D+00, -6.5D-01,  5.9D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.674871   8 H  s                31      0.655578   6 C  px        
+    34     -0.566953   7 H  s                 7      0.522581   1 C  px        
+    30      0.504674   6 C  s                12     -0.493809   2 C  px        
+    27     -0.468713   6 C  px               46      0.340001  10 C  px        
+    33      0.312243   6 C  pz               16      0.283360   2 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.992788D-01
+              MO Center= -9.1D-02,  4.9D-03, -1.3D-02, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.642362   2 C  px               30     -1.376467   6 C  s         
+    18      1.259822   2 C  pz               46     -1.018447  10 C  px        
+     9     -0.918821   1 C  pz                6      0.781128   1 C  s         
+    45      0.758234  10 C  s                 8      0.638233   1 C  py        
+    24      0.575525   5 H  s                48     -0.565170  10 C  pz        
+
+ Vector   38  Occ=0.000000D+00  E= 9.314574D-01
+              MO Center= -1.3D-01, -2.0D-02, -9.5D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.102490  10 C  pz                8      0.988763   1 C  py        
+     9      0.986656   1 C  pz               17     -0.928981   2 C  py        
+    18     -0.916110   2 C  pz               16      0.833089   2 C  px        
+    47      0.731407  10 C  py               46     -0.661036  10 C  px        
+    50     -0.650193  11 H  s                22     -0.643768   4 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.724199D-01
+              MO Center= -5.6D-01,  1.8D-01, -3.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.963221   2 C  px               30     -0.775125   6 C  s         
+    18      0.522088   2 C  pz               38      0.498407   9 H  s         
+    46     -0.496304  10 C  px               19      0.493678   3 H  s         
+    21      0.484988   4 H  s                49      0.485725  11 H  s         
+     8      0.460660   1 C  py               17     -0.461507   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.939159D-01
+              MO Center=  1.2D-01, -1.2D-01,  2.5D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.318557  10 C  px               17     -1.050692   2 C  py        
+     8      0.917646   1 C  py               52     -0.779228  12 H  s         
+    24      0.773549   5 H  s                16     -0.762451   2 C  px        
+     9     -0.736451   1 C  pz                6     -0.708121   1 C  s         
+    35      0.701979   7 H  s                37     -0.699890   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043010D+00
+              MO Center= -6.9D-01,  2.1D-01, -3.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.711064   3 H  s                18      0.688679   2 C  pz        
+    39      0.642734   9 H  s                50     -0.629646  11 H  s         
+    19     -0.584013   3 H  s                22     -0.572394   4 H  s         
+    38     -0.570149   9 H  s                21      0.541059   4 H  s         
+    49      0.541907  11 H  s                14     -0.385222   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053093D+00
+              MO Center=  8.9D-01, -5.3D-01,  4.9D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.452783   6 C  py               35      1.307953   7 H  s         
+    37     -1.275960   8 H  s                31      0.923885   6 C  px        
+    46     -0.763238  10 C  px               28     -0.723696   6 C  py        
+    33     -0.606070   6 C  pz                8     -0.569665   1 C  py        
+    22      0.552261   4 H  s                24     -0.509905   5 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077494D+00
+              MO Center= -9.4D-01,  3.3D-01, -6.3D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.012148   9 H  s                20      1.005651   3 H  s         
+    50      0.909746  11 H  s                22     -0.894510   4 H  s         
+    38      0.632659   9 H  s                19     -0.614715   3 H  s         
+     9      0.581760   1 C  pz               48     -0.558624  10 C  pz        
+    49     -0.539274  11 H  s                21      0.530866   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.087152D+00
+              MO Center= -1.4D-01, -1.6D-01,  9.1D-02, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.812689   5 H  s                51     -0.723631  12 H  s         
+    24     -0.630126   5 H  s                32     -0.593004   6 C  py        
+    52      0.524619  12 H  s                17     -0.495067   2 C  py        
+    31     -0.453011   6 C  px               46      0.445624  10 C  px        
+    16     -0.405739   2 C  px                7     -0.399719   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110428D+00
+              MO Center=  3.7D-01, -1.4D-01,  1.2D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.944854  12 H  s                24      0.923243   5 H  s         
+    51     -0.793453  12 H  s                23     -0.719439   5 H  s         
+    31      0.672473   6 C  px               37     -0.655655   8 H  s         
+    35     -0.605512   7 H  s                27     -0.415024   6 C  px        
+    30      0.392313   6 C  s                 6     -0.358956   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.145926D+00
+              MO Center= -6.7D-01,  3.2D-01, -3.7D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.853849  12 H  s                 8      0.802082   1 C  py        
+    47      0.771484  10 C  py               24      0.763815   5 H  s         
+    46      0.633631  10 C  px               45      0.581367  10 C  s         
+     6     -0.541706   1 C  s                50     -0.506441  11 H  s         
+    21     -0.501271   4 H  s                49      0.497573  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167322D+00
+              MO Center=  2.3D-01, -2.0D-01,  1.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.739525   2 C  px               30     -1.659294   6 C  s         
+    31      1.393572   6 C  px               17     -1.347276   2 C  py        
+    18      1.322182   2 C  pz               15      0.717614   2 C  s         
+    35     -0.720738   7 H  s                37     -0.718709   8 H  s         
+     6      0.687159   1 C  s                45      0.685196  10 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.423854D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.291166   6 C  s                26     -1.248932   6 C  s         
+    11     -0.931171   2 C  s                15      0.903563   2 C  s         
+    16     -0.804295   2 C  px               37     -0.616183   8 H  s         
+    35     -0.598336   7 H  s                41     -0.543300  10 C  s         
+     2     -0.539631   1 C  s                45      0.527251  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.512314D+00
+              MO Center=  6.4D-01, -4.2D-01,  3.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.086970   2 C  py               32     -2.202778   6 C  py        
+    16      2.186836   2 C  px               31     -1.429622   6 C  px        
+    45     -1.424402  10 C  s                18     -1.347865   2 C  pz        
+     6      1.336998   1 C  s                33      0.982132   6 C  pz        
+     7      0.857780   1 C  px               35     -0.764506   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742197D+00
+              MO Center=  4.5D-01, -2.6D-01,  1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.722351   6 C  s                 6     -1.961677   1 C  s         
+    45     -1.856677  10 C  s                15     -1.783365   2 C  s         
+    16     -1.726235   2 C  px               26     -1.310000   6 C  s         
+    41      0.959251  10 C  s                 2      0.930554   1 C  s         
+    31     -0.912465   6 C  px               18     -0.726353   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.911468D+00
+              MO Center=  4.5D-02, -8.1D-02,  2.2D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.938982   2 C  s                45     -2.735628  10 C  s         
+     6     -2.624301   1 C  s                30     -2.186798   6 C  s         
+    11     -1.624807   2 C  s                41      0.972197  10 C  s         
+     2      0.935253   1 C  s                 7     -0.601416   1 C  px        
+    31      0.574706   6 C  px               52      0.498322  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034756D+00
+              MO Center= -5.3D-01,  1.4D-01, -2.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.094694   1 C  s                45     -3.986051  10 C  s         
+    17      2.206235   2 C  py               16      1.603252   2 C  px        
+     2     -1.510296   1 C  s                41      1.473240  10 C  s         
+    18     -0.964048   2 C  pz               32     -0.869369   6 C  py        
+     7      0.758311   1 C  px               47      0.713250  10 C  py        
 
 
  center of mass
  --------------
- x =   0.03197796 y =  -0.01847774 z =   0.14557724
+ x =   0.16379644 y =  -0.23703605 z =   0.08667959
 
  moments of inertia (a.u.)
  ------------------
-         195.194273892351         -13.798250519367          -5.973124218830
-         -13.798250519367         221.787606112154          42.943199408104
-          -5.973124218830          42.943199408104         368.861359358670
+         215.520438160724         -22.442595109521         -23.536241408974
+         -22.442595109521         251.355754900454          78.801350630751
+         -23.536241408974          78.801350630751         341.802944539475
 
      Multipole analysis of the density
      ---------------------------------
@@ -132624,19 +227241,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.209066     -0.117171     -0.117171      0.025276
-     1   0 1 0      0.011758      0.192753      0.192753     -0.373749
-     1   0 0 1     -0.131988     -1.970594     -1.970594      3.809200
+     1   1 0 0     -0.158843     -2.121043     -2.121043      4.083243
+     1   0 1 0      0.063709      3.551548      3.551548     -7.039388
+     1   0 0 1     -0.104815     -1.084128     -1.084128      2.063442
 
-     2   2 0 0    -19.105763    -73.566464    -73.566464    128.027164
-     2   1 1 0      0.340671     -4.772490     -4.772490      9.885651
-     2   1 0 1     -0.330878     -1.683460     -1.683460      3.036041
-     2   0 2 0    -19.313467    -65.305292    -65.305292    111.297117
-     2   0 1 1      0.161748     13.251869     13.251869    -26.341991
-     2   0 0 2    -21.267000    -20.127009    -20.127009     18.987018
+     2   2 0 0    -19.099524    -71.110795    -71.110795    123.122067
+     2   1 1 0      0.273749     -6.900689     -6.900689     14.075127
+     2   1 0 1      0.170709     -7.128768     -7.128768     14.428245
+     2   0 2 0    -19.394525    -60.980060    -60.980060    102.565594
+     2   0 1 1     -0.794790     24.704545     24.704545    -50.203880
+     2   0 0 2    -20.413289    -31.945976    -31.945976     43.478663
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -132657,28 +227335,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.418774  -1.326877   0.323845   -0.002056   0.002997  -0.006386
-   2 C       0.161282  -0.068401   0.455516   -0.002811   0.009131  -0.017665
-   3 H      -2.961912  -1.822577  -1.633400   -0.005742  -0.002711  -0.003323
-   4 H      -3.913350  -0.081600   1.041338   -0.002012   0.001637  -0.003177
-   5 H      -2.345923  -3.058859   1.424948    0.005443   0.005429  -0.002277
-   6 C       2.375088  -1.270594   0.570458    0.001350   0.002036  -0.018467
-   7 H       2.496104  -3.219796   1.125859   -0.003772   0.008250   0.002780
-   8 H       4.105838  -0.194475   0.249081    0.000170   0.006160  -0.004356
-   9 H       0.436634   1.317002  -2.371607    0.019815  -0.062643   0.022056
-  10 C       0.179276   2.555132  -0.623732   -0.005910   0.014380   0.011919
-  11 H      -1.484983   3.718986  -0.103753   -0.004972   0.010852   0.019611
-  12 H       1.911636   3.632005  -0.279785    0.000496   0.004482  -0.000715
+   1 C      -2.249308  -1.561999   0.361129   -0.000122   0.000229   0.000260
+   2 C       0.320916  -0.308083   0.202868   -0.000308   0.000096   0.000852
+   3 H      -2.919651  -2.013776  -1.550624    0.000812   0.000618  -0.000047
+   4 H      -3.643875  -0.280622   1.210205   -0.000543   0.000134  -0.000431
+   5 H      -2.185154  -3.306109   1.467939   -0.000162   0.000071  -0.000141
+   6 C       2.414783  -1.315084   1.184107   -0.000161  -0.000050   0.000474
+   7 H       2.414178  -3.107435   2.183780    0.001207  -0.000622  -0.000345
+   8 H       4.230975  -0.383187   0.978368   -0.000419   0.000108  -0.000770
+   9 H      -0.164768   1.780300  -3.255042    0.000209  -0.000590   0.000275
+  10 C       0.364880   2.144626  -1.281134   -0.000220  -0.000233   0.000284
+  11 H      -0.998943   3.508826  -0.517912    0.000086   0.000453  -0.000596
+  12 H       2.242853   3.005854  -1.255092   -0.000380  -0.000212   0.000185
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     7
- neb: final energy  -156.32107410581898     
+ neb: final energy  -156.37301740130476     
  neb: running bead                     8
 
                                  NWChem DFT Module
@@ -132688,6 +227366,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -132704,9 +227392,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -132735,7 +227423,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -132747,317 +227435,571 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    941.2
-   Time prior to 1st pass:    941.2
+   Time after variat. SCF:    147.8
+   Time prior to 1st pass:    147.8
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214184
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.928D+05 #integrals = 8.818D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1142228
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3606183779 -2.76D+02  1.09D-04  2.57D-05   942.0
- d= 0,ls=0.0,diis     2   -156.3606235277 -5.15D-06  2.55D-05  8.34D-07   942.3
- d= 0,ls=0.0,diis     3   -156.3606235604 -3.27D-08  1.14D-05  8.22D-07   942.6
- d= 0,ls=0.0,diis     4   -156.3606236638 -1.03D-07  1.94D-06  5.81D-09   942.8
- d= 0,ls=0.0,diis     5   -156.3606236640 -1.99D-10  1.09D-06  4.53D-09   943.1
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3606236646 -5.90D-10  2.46D-07  1.55D-10   943.4
- d= 0,ls=0.0,diis     7   -156.3606236646 -2.23D-11  1.06D-07  9.13D-12   943.7
+ d= 0,ls=0.0,diis     1   -156.3731356393 -2.76D+02  1.83D-05  8.18D-07   147.8
+ d= 0,ls=0.0,diis     2   -156.3731358240 -1.85D-07  5.69D-06  4.06D-08   147.9
 
 
-         Total DFT energy =     -156.360623664585
-      One electron energy =     -446.074984252528
-           Coulomb energy =      194.312570726567
-    Exchange-Corr. energy =      -24.601224273017
- Nuclear repulsion energy =      120.003014134393
+         Total DFT energy =     -156.373135824014
+      One electron energy =     -444.569516216234
+           Coulomb energy =      193.549697285330
+    Exchange-Corr. energy =      -24.588934027536
+ Nuclear repulsion energy =      119.235617134427
 
- Numeric. integr. density =       31.999980088857
+ Numeric. integr. density =       31.999995388717
 
-     Total iterative time =      2.5s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009823D+01
-              MO Center=  1.3D+00, -6.6D-01,  3.4D-01, r^2= 3.1D-02
+ Vector    1  Occ=2.000000D+00  E=-1.013011D+01
+              MO Center=  1.7D-01, -1.7D-01,  1.0D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985203   6 C  s         
+    10      0.985518   2 C  s                11      0.109943   2 C  s         
+    15     -0.094799   2 C  s                30      0.033006   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.091687D-01
-              MO Center=  6.1D-02,  5.0D-02,  3.7D-02, r^2= 1.7D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011318D+01
+              MO Center= -8.8D-01, -4.0D-01, -2.6D-03, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.341398   2 C  s                45      0.253261  10 C  s         
-     6      0.221045   1 C  s                30      0.184581   6 C  s         
-    11      0.168157   2 C  s                10     -0.162069   2 C  s         
+     1      0.870774   1 C  s                40     -0.463674  10 C  s         
+     2      0.100428   1 C  s                 6     -0.087156   1 C  s         
+    41     -0.054894  10 C  s                45      0.051339  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.918240D-01
-              MO Center= -7.4D-01, -1.2D-01,  1.1D-02, r^2= 2.6D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011256D+01
+              MO Center= -1.1D-01,  7.0D-01, -4.9D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.536890   1 C  s                45     -0.353560  10 C  s         
-     1     -0.176003   1 C  s                 2      0.166603   1 C  s         
+    40      0.870204  10 C  s                 1      0.462624   1 C  s         
+    41      0.098211  10 C  s                45     -0.079373  10 C  s         
+     2      0.050802   1 C  s                 6     -0.037492   1 C  s         
+    10      0.026771   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.768790D-01
-              MO Center=  5.0D-01,  1.2D-01,  3.6D-02, r^2= 2.6D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010170D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.413677   6 C  s                45     -0.400068  10 C  s         
-    26      0.169334   6 C  s                25     -0.161800   6 C  s         
+    25      0.985095   6 C  s                26      0.106430   6 C  s         
+    30     -0.080917   6 C  s                15      0.025163   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.172938D-01
-              MO Center=  3.7D-01, -1.5D-01,  1.2D-01, r^2= 3.5D+00
+ Vector    5  Occ=2.000000D+00  E=-8.028449D-01
+              MO Center=  1.2D-01, -1.4D-01,  5.6D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.476852   2 C  s                30     -0.285376   6 C  s         
-    45     -0.203032  10 C  s                 6     -0.185590   1 C  s         
-    27     -0.184449   6 C  px               43     -0.156379  10 C  py        
+    15      0.332993   2 C  s                 6      0.239992   1 C  s         
+    45      0.239257  10 C  s                30      0.198888   6 C  s         
+    11      0.171705   2 C  s                10     -0.162009   2 C  s         
+    26      0.113435   6 C  s                25     -0.102762   6 C  s         
+     1     -0.099568   1 C  s                40     -0.099906  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.527441D-01
-              MO Center=  2.8D-01, -8.3D-02,  1.2D-01, r^2= 3.3D+00
+ Vector    6  Occ=2.000000D+00  E=-6.901155D-01
+              MO Center= -4.8D-01,  7.3D-02, -2.0D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.239803   6 C  py                3     -0.158237   1 C  px        
-    34     -0.157261   7 H  s         
+     6      0.475633   1 C  s                45     -0.447641  10 C  s         
+     1     -0.155896   1 C  s                 2      0.147420   1 C  s         
+    40      0.146594  10 C  s                41     -0.138395  10 C  s         
+    13     -0.105977   2 C  py               23      0.095298   5 H  s         
+    51     -0.091273  12 H  s                19      0.087825   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.443873D-01
-              MO Center=  9.0D-02, -3.7D-03,  9.8D-02, r^2= 3.5D+00
+ Vector    7  Occ=2.000000D+00  E=-6.786545D-01
+              MO Center=  4.3D-01, -2.1D-01,  1.6D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.199170   1 C  py               27      0.194187   6 C  px        
-    12     -0.164495   2 C  px               42     -0.162900  10 C  px        
-    43     -0.154433  10 C  py               51     -0.152412  12 H  s         
-    23     -0.151184   5 H  s         
+    30      0.416564   6 C  s                45     -0.314189  10 C  s         
+     6     -0.268582   1 C  s                26      0.172805   6 C  s         
+    25     -0.163881   6 C  s                12      0.158470   2 C  px        
+    40      0.102641  10 C  s                41     -0.098594  10 C  s         
+    34      0.095282   7 H  s                36      0.094402   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.358638D-01
-              MO Center= -3.9D-01,  3.2D-01, -1.9D-01, r^2= 2.9D+00
+ Vector    8  Occ=2.000000D+00  E=-5.206905D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.243999  10 C  pz               38     -0.177034   9 H  s         
-    48      0.172020  10 C  pz                5      0.158948   1 C  pz        
-    39     -0.158594   9 H  s         
+    15      0.463911   2 C  s                30     -0.282861   6 C  s         
+     6     -0.187333   1 C  s                45     -0.185244  10 C  s         
+    27     -0.177646   6 C  px                3      0.140032   1 C  px        
+    43     -0.140049  10 C  py               11      0.138844   2 C  s         
+    10     -0.134543   2 C  s                34     -0.127259   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.878645D-01
-              MO Center= -9.2D-01, -3.0D-02, -2.4D-01, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.515436D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.312421   1 C  pz                9      0.249302   1 C  pz        
-    19     -0.210501   3 H  s                20     -0.197783   3 H  s         
-    44     -0.183821  10 C  pz        
+    28      0.217620   6 C  py                3     -0.174061   1 C  px        
+    13      0.158101   2 C  py               34     -0.147910   7 H  s         
+    32      0.140484   6 C  py               36      0.139523   8 H  s         
+    27      0.136940   6 C  px               12      0.122155   2 C  px        
+    42      0.122696  10 C  px               35     -0.119190   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.718028D-01
-              MO Center= -3.1D-01, -3.6D-01,  2.5D-01, r^2= 3.7D+00
+ Vector   10  Occ=2.000000D+00  E=-4.436630D-01
+              MO Center=  1.6D-01, -1.9D-01,  1.0D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.222060   1 C  py               27     -0.199923   6 C  px        
-     3     -0.186193   1 C  px                8      0.178787   1 C  py        
-    21      0.170966   4 H  s                23     -0.171500   5 H  s         
-    22      0.167479   4 H  s                24     -0.158377   5 H  s         
-    36     -0.154664   8 H  s                37     -0.152261   8 H  s         
+     4      0.197611   1 C  py               12     -0.187157   2 C  px        
+    27      0.187878   6 C  px               42     -0.186302  10 C  px        
+    23     -0.153757   5 H  s                51     -0.147478  12 H  s         
+     8      0.141508   1 C  py               46     -0.137000  10 C  px        
+    30      0.124686   6 C  s                16     -0.123689   2 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.612736D-01
-              MO Center=  6.1D-02,  7.2D-01, -8.0D-02, r^2= 2.9D+00
+ Vector   11  Occ=2.000000D+00  E=-4.298610D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.0D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.272755  10 C  px               12     -0.240015   2 C  px        
-    46      0.224839  10 C  px               51      0.184518  12 H  s         
-    52      0.185183  12 H  s                 3      0.180029   1 C  px        
-    27      0.165916   6 C  px               50     -0.159162  11 H  s         
-    49     -0.150836  11 H  s         
+     5      0.211830   1 C  pz               44      0.211470  10 C  pz        
+     9      0.155904   1 C  pz               48      0.156202  10 C  pz        
+    38     -0.140079   9 H  s                19     -0.139053   3 H  s         
+    14      0.134724   2 C  pz               21      0.135157   4 H  s         
+    49      0.134035  11 H  s                39     -0.129118   9 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.299657D-01
-              MO Center=  2.0D-01, -3.8D-02,  8.3D-02, r^2= 3.1D+00
+ Vector   12  Occ=2.000000D+00  E=-3.841279D-01
+              MO Center= -7.3D-01,  2.5D-01, -3.9D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.280624   2 C  py               43     -0.232416  10 C  py        
-    17      0.194357   2 C  py               47     -0.179077  10 C  py        
-     4     -0.170926   1 C  py               28     -0.168620   6 C  py        
-    44      0.166937  10 C  pz               35      0.164488   7 H  s         
-     3     -0.151367   1 C  px        
+     5      0.239624   1 C  pz               44     -0.234870  10 C  pz        
+     9      0.191763   1 C  pz               48     -0.187658  10 C  pz        
+    38      0.167038   9 H  s                19     -0.164495   3 H  s         
+    21      0.158391   4 H  s                49     -0.155560  11 H  s         
+    39      0.151967   9 H  s                20     -0.149424   3 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.370659D-01
-              MO Center=  5.7D-01, -2.8D-01,  1.9D-01, r^2= 2.1D+00
+ Vector   13  Occ=2.000000D+00  E=-3.692554D-01
+              MO Center=  5.0D-02, -9.4D-02,  3.9D-02, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.367334   6 C  pz               29      0.339690   6 C  pz        
-    18      0.318568   2 C  pz               14      0.299505   2 C  pz        
+    42      0.245196  10 C  px                4      0.196448   1 C  py        
+    46      0.192954  10 C  px               51      0.174345  12 H  s         
+    23     -0.173364   5 H  s                24     -0.164030   5 H  s         
+    52      0.164516  12 H  s                 8      0.154910   1 C  py        
+    28     -0.153896   6 C  py                5     -0.129034   1 C  pz        
 
- Vector   17  Occ=0.000000D+00  E= 3.302858D-02
-              MO Center=  4.4D-01, -2.8D-01,  1.8D-01, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.650455D-01
+              MO Center= -8.1D-02, -2.4D-02, -3.8D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.607009   6 C  pz               18      0.587193   2 C  pz        
-    20      0.405676   3 H  s                14      0.359707   2 C  pz        
-    39      0.352875   9 H  s                29     -0.315235   6 C  pz        
-    17      0.175743   2 C  py               32     -0.163710   6 C  py        
-     6     -0.162335   1 C  s                 9      0.155346   1 C  pz        
+    12      0.229263   2 C  px               27     -0.205820   6 C  px        
+     3     -0.204001   1 C  px               42     -0.180371  10 C  px        
+     7     -0.157511   1 C  px               46     -0.154476  10 C  px        
+    16      0.144255   2 C  px               50      0.115590  11 H  s         
+    31     -0.113258   6 C  px               22      0.111503   4 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.172262D-01
-              MO Center= -3.5D-01,  2.8D-01, -1.1D-01, r^2= 6.0D+00
+ Vector   15  Occ=2.000000D+00  E=-3.341909D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.245011   1 C  s                45      1.182913  10 C  s         
-    22     -0.732198   4 H  s                50     -0.661504  11 H  s         
-    39     -0.641973   9 H  s                52     -0.618035  12 H  s         
-    24     -0.606342   5 H  s                30      0.586889   6 C  s         
-    20     -0.579989   3 H  s                37     -0.560674   8 H  s         
+    13      0.227779   2 C  py               43     -0.219427  10 C  py        
+     3     -0.203659   1 C  px               47     -0.171462  10 C  py        
+    12      0.157036   2 C  px               17      0.157051   2 C  py        
+     7     -0.156170   1 C  px               35      0.153407   7 H  s         
+    37     -0.153461   8 H  s                 4     -0.151317   1 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.588358D-01
-              MO Center=  1.6D-02,  5.2D-01, -6.8D-03, r^2= 5.5D+00
+ Vector   16  Occ=2.000000D+00  E=-2.416633D-01
+              MO Center=  5.9D-01, -3.7D-01,  2.9D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.945051  12 H  s                46     -0.814913  10 C  px        
-    24      0.716920   5 H  s                50     -0.709868  11 H  s         
-    37      0.680766   8 H  s                22     -0.647995   4 H  s         
-    39     -0.578738   9 H  s                30     -0.495029   6 C  s         
-     7     -0.482508   1 C  px                8      0.477311   1 C  py        
+    33      0.325890   6 C  pz               29      0.300521   6 C  pz        
+    18      0.267190   2 C  pz               14      0.262955   2 C  pz        
+    32      0.185020   6 C  py               28      0.171359   6 C  py        
+    13      0.155663   2 C  py               17      0.154622   2 C  py        
+    39      0.127149   9 H  s                20      0.126466   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.690742D-01
-              MO Center=  3.5D-01, -5.9D-01,  3.0D-01, r^2= 5.1D+00
+ Vector   17  Occ=0.000000D+00  E= 3.557141D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.154822   7 H  s                32      0.766294   6 C  py        
-    24      0.725602   5 H  s                37     -0.705275   8 H  s         
-     8      0.632857   1 C  py               50      0.512107  11 H  s         
-    48     -0.378027  10 C  pz               22     -0.374685   4 H  s         
-    52     -0.361199  12 H  s                46      0.356686  10 C  px        
+    33     -0.549177   6 C  pz               18      0.522586   2 C  pz        
+    14      0.319259   2 C  pz               32     -0.314332   6 C  py        
+    17      0.311398   2 C  py               29     -0.293861   6 C  pz        
+    39      0.276810   9 H  s                20      0.274016   3 H  s         
+    22     -0.249133   4 H  s                50     -0.242320  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.790836D-01
-              MO Center=  2.5D-02, -1.7D-01, -1.9D-01, r^2= 5.7D+00
+ Vector   18  Occ=0.000000D+00  E= 1.198819D-01
+              MO Center= -1.9D-01,  2.9D-02, -1.1D-01, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.049946   6 C  s                37     -0.890974   8 H  s         
-    20      0.795811   3 H  s                39      0.752462   9 H  s         
-    24      0.677615   5 H  s                 6     -0.636837   1 C  s         
-    50     -0.587200  11 H  s                 8      0.580337   1 C  py        
-    22     -0.535873   4 H  s                35     -0.507892   7 H  s         
+     6      1.244578   1 C  s                45      1.231301  10 C  s         
+    52     -0.694986  12 H  s                24     -0.681149   5 H  s         
+    30      0.659193   6 C  s                22     -0.635534   4 H  s         
+    20     -0.626256   3 H  s                50     -0.628288  11 H  s         
+    39     -0.616574   9 H  s                37     -0.536534   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.836337D-01
-              MO Center= -7.9D-01,  3.0D-01, -3.2D-01, r^2= 5.6D+00
+ Vector   19  Occ=0.000000D+00  E= 1.580050D-01
+              MO Center= -1.7D-01,  1.6D-01, -1.6D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.750896   1 C  s                45     -1.572967  10 C  s         
-    39      1.017207   9 H  s                22     -0.913093   4 H  s         
-    20     -0.776730   3 H  s                24     -0.670535   5 H  s         
-    52      0.664596  12 H  s                50      0.532392  11 H  s         
-    48      0.375627  10 C  pz                7     -0.287968   1 C  px        
+    52      0.826891  12 H  s                46     -0.807688  10 C  px        
+    24      0.745108   5 H  s                50     -0.685322  11 H  s         
+    39     -0.661018   9 H  s                22     -0.656759   4 H  s         
+    20     -0.604987   3 H  s                37      0.535209   8 H  s         
+     8      0.508792   1 C  py                7     -0.446076   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.034624D-01
-              MO Center=  1.6D-01, -2.5D-02,  1.3D-01, r^2= 6.1D+00
+ Vector   20  Occ=0.000000D+00  E= 1.662054D-01
+              MO Center=  5.3D-01, -5.1D-01,  3.7D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.382943   6 C  s                35     -0.917039   7 H  s         
-    45     -0.883677  10 C  s                37     -0.696156   8 H  s         
-    52      0.696384  12 H  s                 9     -0.686468   1 C  pz        
-    20     -0.685234   3 H  s                50      0.683508  11 H  s         
-    22      0.628214   4 H  s                48     -0.581752  10 C  pz        
+    35      1.009863   7 H  s                37     -0.900470   8 H  s         
+    32      0.660815   6 C  py               24      0.576182   5 H  s         
+     6      0.549226   1 C  s                45     -0.549597  10 C  s         
+     8      0.530033   1 C  py               52     -0.430283  12 H  s         
+    22     -0.415703   4 H  s                20     -0.411929   3 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.086245D-01
-              MO Center= -8.7D-01,  2.9D-01, -3.8D-01, r^2= 4.7D+00
+ Vector   21  Occ=0.000000D+00  E= 1.832876D-01
+              MO Center= -5.9D-01,  1.2D-01, -2.9D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.125780   3 H  s                 9      0.977771   1 C  pz        
-    39     -0.938735   9 H  s                50      0.898443  11 H  s         
-    48     -0.780824  10 C  pz               22     -0.663244   4 H  s         
-    24     -0.590084   5 H  s                45     -0.477694  10 C  s         
-    52      0.478416  12 H  s                47     -0.395746  10 C  py        
+     6      1.668156   1 C  s                45     -1.602838  10 C  s         
+    24     -0.862271   5 H  s                39      0.778363   9 H  s         
+    52      0.776506  12 H  s                20     -0.772158   3 H  s         
+    22     -0.731846   4 H  s                50      0.727575  11 H  s         
+     7     -0.303411   1 C  px               47     -0.298193  10 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.329199D-01
-              MO Center=  1.7D-02,  4.5D-02,  2.5D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.933762D-01
+              MO Center=  8.1D-01, -4.9D-01,  2.5D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.939817   5 H  s                52     -0.910976  12 H  s         
-    35     -0.861885   7 H  s                46      0.850932  10 C  px        
-    22     -0.811834   4 H  s                 8      0.795400   1 C  py        
-    50      0.798343  11 H  s                37      0.637807   8 H  s         
-    15     -0.614898   2 C  s                45      0.568986  10 C  s         
+    30      1.651575   6 C  s                35     -0.994850   7 H  s         
+    37     -0.972071   8 H  s                45     -0.813330  10 C  s         
+     6     -0.659611   1 C  s                52      0.656520  12 H  s         
+    24      0.634604   5 H  s                39      0.560585   9 H  s         
+    20      0.432945   3 H  s                 8      0.378363   1 C  py        
 
- Vector   26  Occ=0.000000D+00  E= 2.573492D-01
-              MO Center= -3.4D-01,  8.6D-02, -4.9D-02, r^2= 3.7D+00
+ Vector   23  Occ=0.000000D+00  E= 1.981041D-01
+              MO Center= -5.5D-01,  8.7D-02, -1.1D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.817459   2 C  s                 6     -1.127942   1 C  s         
-     7     -1.049410   1 C  px               45     -1.027658  10 C  s         
-    47      1.010033  10 C  py               30     -0.741862   6 C  s         
-    16     -0.634611   2 C  px                8     -0.460346   1 C  py        
-    52     -0.462272  12 H  s                46      0.449907  10 C  px        
+    22     -0.900569   4 H  s                20      0.883854   3 H  s         
+     9      0.848233   1 C  pz               50     -0.845668  11 H  s         
+    30     -0.820860   6 C  s                39      0.739100   9 H  s         
+    48      0.719950  10 C  pz               35      0.512224   7 H  s         
+    47      0.432591  10 C  py               37      0.430166   8 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.437251D-01
-              MO Center=  2.7D-01,  2.0D-02,  4.5D-02, r^2= 4.8D+00
+ Vector   24  Occ=0.000000D+00  E= 2.040821D-01
+              MO Center= -8.7D-01,  4.2D-01, -5.0D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.858695   2 C  py               32     -1.296747   6 C  py        
-    47      1.265423  10 C  py                7      1.233574   1 C  px        
-    16      1.235417   2 C  px               37      1.181454   8 H  s         
-    45     -1.176180  10 C  s                 6      1.037761   1 C  s         
-    35     -1.042336   7 H  s                31     -0.600897   6 C  px        
+    50      1.034081  11 H  s                39     -1.019622   9 H  s         
+    20      0.963048   3 H  s                22     -0.945733   4 H  s         
+    48     -0.811484  10 C  pz                9      0.768763   1 C  pz        
+    47     -0.521499  10 C  py                8      0.448001   1 C  py        
+    44     -0.209103  10 C  pz                5      0.200748   1 C  pz        
 
- Vector   28  Occ=0.000000D+00  E= 4.178820D-01
-              MO Center=  9.9D-01, -5.1D-01,  2.9D-01, r^2= 3.3D+00
+ Vector   25  Occ=0.000000D+00  E= 2.353142D-01
+              MO Center=  2.6D-01, -1.2D-01,  1.1D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.941382   6 C  s                16      2.734389   2 C  px        
-    31      2.441628   6 C  px               15      2.296840   2 C  s         
-    17     -1.361059   2 C  py               32     -1.338048   6 C  py        
-     8      0.907592   1 C  py               46     -0.765918  10 C  px        
-    52      0.577476  12 H  s                 6      0.559039   1 C  s         
+    52     -1.075684  12 H  s                24      1.028406   5 H  s         
+    46      0.880890  10 C  px               37      0.765478   8 H  s         
+    35     -0.716819   7 H  s                 8      0.598422   1 C  py        
+    22     -0.539023   4 H  s                 7     -0.523186   1 C  px        
+    50      0.510247  11 H  s                32     -0.483182   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.522644D-01
-              MO Center= -4.6D-01,  1.6D-01, -3.3D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.489118D-01
+              MO Center= -2.4D-01,  8.9D-03, -1.1D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.580976   1 C  py               46     -0.485360  10 C  px        
-     4     -0.466561   1 C  py               47     -0.418327  10 C  py        
-    42      0.398492  10 C  px               27     -0.377090   6 C  px        
-    23      0.370279   5 H  s                51      0.334719  12 H  s         
-    21     -0.291198   4 H  s                31      0.289813   6 C  px        
+    15      2.843106   2 C  s                 6     -1.114493   1 C  s         
+    45     -1.061722  10 C  s                47      0.926511  10 C  py        
+     7     -0.916101   1 C  px               30     -0.691097   6 C  s         
+     8     -0.595480   1 C  py               16     -0.598028   2 C  px        
+    48     -0.516662  10 C  pz               18     -0.311449   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.447334D-01
+              MO Center=  2.6D-01, -2.0D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.803422   2 C  py                7      1.299437   1 C  px        
+    16      1.265925   2 C  px               32     -1.147605   6 C  py        
+     6      1.119252   1 C  s                37      1.115483   8 H  s         
+    45     -1.115317  10 C  s                47      1.111959  10 C  py        
+    35     -1.094927   7 H  s                18     -0.798246   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.359919D-01
+              MO Center=  1.0D+00, -5.9D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.857463   6 C  s                16     -2.558125   2 C  px        
+    31     -2.386535   6 C  px               15     -2.330924   2 C  s         
+    18     -1.229732   2 C  pz               17      1.202591   2 C  py        
+    32      1.155993   6 C  py               33     -1.135838   6 C  pz        
+     8     -0.842697   1 C  py               46      0.812157  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.489313D-01
+              MO Center= -3.7D-01,  8.5D-02, -1.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.623004  10 C  px                8      0.575431   1 C  py        
+    42      0.469440  10 C  px                4     -0.449907   1 C  py        
+     9     -0.366000   1 C  pz               23      0.366568   5 H  s         
+    51      0.357772  12 H  s                27     -0.300142   6 C  px        
+     5      0.270640   1 C  pz               47     -0.266612  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.920331D-01
+              MO Center= -1.0D-01, -2.3D-01,  5.3D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.943632   1 C  px               32     -0.608896   6 C  py        
+     3     -0.603344   1 C  px               47      0.582908  10 C  py        
+    31     -0.419328   6 C  px               46     -0.417403  10 C  px        
+    48     -0.413255  10 C  pz               43     -0.386218  10 C  py        
+    16      0.372602   2 C  px               17      0.338168   2 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.017729D-01
+              MO Center=  3.4D-01, -2.5D-01,  1.4D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.567828   6 C  pz                9      0.534356   1 C  pz        
+    33      0.486518   6 C  pz               47      0.468111  10 C  py        
+    14     -0.454399   2 C  pz               48      0.398268  10 C  pz        
+    13     -0.289474   2 C  py                5     -0.267415   1 C  pz        
+    32      0.262131   6 C  py               43     -0.261301  10 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.102556D-01
+              MO Center= -4.6D-03,  1.4D-01, -8.9D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.844774   2 C  px               47     -0.837458  10 C  py        
+    15     -0.714934   2 C  s                 7      0.676646   1 C  px        
+     8      0.598822   1 C  py               48      0.590603  10 C  pz        
+    43      0.547779  10 C  py                3     -0.505948   1 C  px        
+    30     -0.501105   6 C  s                18      0.468616   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.679530D-01
+              MO Center= -3.7D-01,  8.2D-02, -1.4D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.881938   1 C  pz               48     -0.883331  10 C  pz        
+     8      0.537281   1 C  py               44      0.522509  10 C  pz        
+     5     -0.514793   1 C  pz               47     -0.508472  10 C  py        
+    19      0.330961   3 H  s                38     -0.329855   9 H  s         
+     4     -0.319013   1 C  py               21     -0.315635   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.127476D-01
+              MO Center=  7.2D-01, -4.1D-01,  3.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.829886   6 C  pz               29     -0.722271   6 C  pz        
+    32      0.496246   6 C  py               18     -0.447432   2 C  pz        
+    28     -0.434266   6 C  py               14      0.402518   2 C  pz        
+    17     -0.330421   2 C  py               13      0.254844   2 C  py        
+    38     -0.250347   9 H  s                19     -0.244385   3 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.416245D-01
+              MO Center=  1.7D-02, -1.3D-01,  3.8D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.040066   2 C  py               47      0.805308  10 C  py        
+     7      0.683228   1 C  px               16      0.645859   2 C  px        
+    13     -0.635845   2 C  py                8      0.491275   1 C  py        
+    48     -0.471103  10 C  pz               18     -0.457515   2 C  pz        
+    23      0.392749   5 H  s                51     -0.375799  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.492883D-01
+              MO Center=  1.2D+00, -6.7D-01,  6.1D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.675353   8 H  s                31      0.660166   6 C  px        
+    34     -0.586802   7 H  s                30      0.513975   6 C  s         
+     7      0.489675   1 C  px               12     -0.474617   2 C  px        
+    27     -0.471820   6 C  px               46      0.333967  10 C  px        
+    33      0.315402   6 C  pz               32     -0.268622   6 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 9.001516D-01
+              MO Center= -9.9D-02, -2.3D-03, -3.0D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.719070   2 C  px               30     -1.427820   6 C  s         
+    18      1.156737   2 C  pz               46     -1.083651  10 C  px        
+     9     -0.837701   1 C  pz                6      0.796638   1 C  s         
+    45      0.777015  10 C  s                 8      0.714786   1 C  py        
+    17     -0.652247   2 C  py               24      0.591858   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.305535D-01
+              MO Center= -1.3D-01, -2.3D-02, -8.7D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.159159  10 C  pz                9      1.078286   1 C  pz        
+    18     -1.033577   2 C  pz                8      0.914867   1 C  py        
+    17     -0.878270   2 C  py               47      0.739878  10 C  py        
+    16      0.661773   2 C  px               50     -0.620701  11 H  s         
+    22     -0.615674   4 H  s                46     -0.543067  10 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 9.722617D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.963158   2 C  px               30     -0.772596   6 C  s         
+    18      0.508753   2 C  pz               46     -0.500651  10 C  px        
+    38      0.496441   9 H  s                19      0.492738   3 H  s         
+    21      0.486778   4 H  s                49      0.487743  11 H  s         
+    17     -0.462846   2 C  py                8      0.457654   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.938711D-01
+              MO Center=  1.1D-01, -1.3D-01,  3.1D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.322329  10 C  px               17     -1.052104   2 C  py        
+     8      0.926238   1 C  py               24      0.773271   5 H  s         
+    52     -0.776841  12 H  s                16     -0.754756   2 C  px        
+     9     -0.724021   1 C  pz                6     -0.706813   1 C  s         
+    35      0.699426   7 H  s                37     -0.698514   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043377D+00
+              MO Center= -7.2D-01,  2.3D-01, -3.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.697170   3 H  s                18      0.684053   2 C  pz        
+    39      0.640030   9 H  s                50     -0.635562  11 H  s         
+    22     -0.600740   4 H  s                19     -0.581478   3 H  s         
+    38     -0.567566   9 H  s                21      0.551829   4 H  s         
+    49      0.549475  11 H  s                14     -0.384545   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053094D+00
+              MO Center=  9.2D-01, -5.4D-01,  4.9D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.456496   6 C  py               35      1.313499   7 H  s         
+    37     -1.291954   8 H  s                31      0.951731   6 C  px        
+    46     -0.761796  10 C  px               28     -0.725117   6 C  py        
+    33     -0.617739   6 C  pz                8     -0.561387   1 C  py        
+    24     -0.507330   5 H  s                22      0.504115   4 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077369D+00
+              MO Center= -9.7D-01,  3.6D-01, -5.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -0.998940   9 H  s                20      0.992337   3 H  s         
+    50      0.928857  11 H  s                22     -0.915920   4 H  s         
+    38      0.620132   9 H  s                19     -0.605147   3 H  s         
+     9      0.586280   1 C  pz               48     -0.569796  10 C  pz        
+    49     -0.556310  11 H  s                21      0.548369   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.086630D+00
+              MO Center= -1.2D-01, -1.3D-01,  5.1D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.798888   5 H  s                51     -0.740240  12 H  s         
+    24     -0.614735   5 H  s                32     -0.582114   6 C  py        
+    52      0.545208  12 H  s                17     -0.505219   2 C  py        
+    46      0.442411  10 C  px               31     -0.433554   6 C  px        
+    16     -0.397992   2 C  px                7     -0.388536   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110232D+00
+              MO Center=  3.4D-01, -1.7D-01,  1.3D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.944116  12 H  s                24      0.932981   5 H  s         
+    51     -0.783728  12 H  s                23     -0.736429   5 H  s         
+    31      0.665321   6 C  px               37     -0.646913   8 H  s         
+    35     -0.606847   7 H  s                27     -0.412341   6 C  px        
+    30      0.394518   6 C  s                 6     -0.344727   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.145193D+00
+              MO Center= -6.7D-01,  3.0D-01, -3.7D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.847218  12 H  s                 8      0.804142   1 C  py        
+    24      0.778358   5 H  s                47      0.756238  10 C  py        
+    46      0.633632  10 C  px               45      0.572281  10 C  s         
+     6     -0.543177   1 C  s                21     -0.494727   4 H  s         
+    49      0.492090  11 H  s                50     -0.491253  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167247D+00
+              MO Center=  2.5D-01, -2.1D-01,  1.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.738730   2 C  px               30     -1.657316   6 C  s         
+    31      1.395695   6 C  px               17     -1.337007   2 C  py        
+    18      1.336185   2 C  pz               35     -0.725902   7 H  s         
+    37     -0.724384   8 H  s                15      0.718056   2 C  s         
+     6      0.682188   1 C  s                45      0.682092  10 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.423554D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.288072   6 C  s                26     -1.248582   6 C  s         
+    11     -0.931187   2 C  s                15      0.904088   2 C  s         
+    16     -0.796681   2 C  px               37     -0.614060   8 H  s         
+    35     -0.601048   7 H  s                 2     -0.540343   1 C  s         
+    41     -0.542947  10 C  s                45      0.523499  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.513639D+00
+              MO Center=  6.5D-01, -4.1D-01,  3.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.092745   2 C  py               16      2.183208   2 C  px        
+    32     -2.193414   6 C  py               31     -1.452116   6 C  px        
+    45     -1.410585  10 C  s                18     -1.355054   2 C  pz        
+     6      1.347424   1 C  s                33      0.976942   6 C  pz        
+     7      0.862604   1 C  px               35     -0.756401   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742349D+00
+              MO Center=  4.5D-01, -2.7D-01,  1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.730119   6 C  s                 6     -1.942664   1 C  s         
+    45     -1.866323  10 C  s                15     -1.792736   2 C  s         
+    16     -1.703953   2 C  px               26     -1.311952   6 C  s         
+    41      0.953923  10 C  s                 2      0.932387   1 C  s         
+    31     -0.929526   6 C  px               18     -0.752434   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.911994D+00
+              MO Center=  4.2D-02, -8.8D-02,  1.9D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.937902   2 C  s                45     -2.722628  10 C  s         
+     6     -2.644031   1 C  s                30     -2.183155   6 C  s         
+    11     -1.623306   2 C  s                41      0.968707  10 C  s         
+     2      0.943308   1 C  s                 7     -0.604875   1 C  px        
+    31      0.576333   6 C  px               52      0.499241  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034410D+00
+              MO Center= -5.2D-01,  1.5D-01, -2.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.085715   1 C  s                45     -4.008391  10 C  s         
+    17      2.223452   2 C  py               16      1.599887   2 C  px        
+     2     -1.504338   1 C  s                41      1.478015  10 C  s         
+    18     -0.974207   2 C  pz               32     -0.870420   6 C  py        
+     7      0.758225   1 C  px               47      0.718583  10 C  py        
 
 
  center of mass
  --------------
- x =   0.02062855 y =  -0.00188113 z =   0.11524034
+ x =   0.16535826 y =  -0.23897589 z =   0.08318695
 
  moments of inertia (a.u.)
  ------------------
-         200.379587277625         -13.675477202501          -8.822251884522
-         -13.675477202501         224.752807854406          49.207848374394
-          -8.822251884522          49.207848374394         369.333259870591
+         216.017562275885         -22.662950409020         -23.706376615103
+         -22.662950409020         251.172557776165          78.970043965915
+         -23.706376615103          78.970043965915         341.611319515602
 
      Multipole analysis of the density
      ---------------------------------
@@ -133066,19 +228008,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.174614      0.146178      0.146178     -0.466969
-     1   0 1 0      0.037784     -0.179208     -0.179208      0.396201
-     1   0 0 1     -0.169762     -1.461726     -1.461726      2.753689
+     1   1 0 0     -0.160035     -2.142101     -2.142101      4.124166
+     1   0 1 0      0.068258      3.579930      3.579930     -7.091601
+     1   0 0 1     -0.096662     -1.043607     -1.043607      1.990552
 
-     2   2 0 0    -19.036434    -73.247246    -73.247246    127.458057
-     2   1 1 0      0.247403     -4.711335     -4.711335      9.670073
-     2   1 0 1     -0.203050     -2.490805     -2.490805      4.778560
-     2   0 2 0    -19.175743    -66.028023    -66.028023    112.880303
-     2   0 1 1     -0.225194     15.224539     15.224539    -30.674273
-     2   0 0 2    -20.913128    -21.227999    -21.227999     21.542871
+     2   2 0 0    -19.105858    -70.978648    -70.978648    122.851439
+     2   1 1 0      0.286341     -6.963399     -6.963399     14.213139
+     2   1 0 1      0.184508     -7.179760     -7.179760     14.544028
+     2   0 2 0    -19.405579    -61.069018    -61.069018    102.732456
+     2   0 1 1     -0.798727     24.752043     24.752043    -50.302814
+     2   0 0 2    -20.396019    -32.024617    -32.024617     43.653215
 
 
- Parallel integral file used      21 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -133099,28 +228102,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.412352  -1.335584   0.320003   -0.001573   0.001709  -0.003005
-   2 C       0.161818  -0.066229   0.375983   -0.000793   0.002327   0.000122
-   3 H      -3.019198  -1.671734  -1.649544   -0.003580  -0.001149  -0.002416
-   4 H      -3.874263  -0.138571   1.176031   -0.001903   0.001281  -0.002714
-   5 H      -2.337969  -3.153249   1.284440    0.002647   0.002918  -0.001734
-   6 C       2.371657  -1.239888   0.638983    0.000264   0.001970  -0.005752
-   7 H       2.513057  -3.214747   1.141735   -0.001912   0.002925  -0.000310
-   8 H       4.103729  -0.187183   0.269436   -0.000356   0.004700  -0.005102
-   9 H       0.017980   1.959275  -2.689909    0.007276  -0.024056   0.011969
-  10 C       0.152201   2.556910  -0.715885   -0.000464   0.002356   0.003037
-  11 H      -1.432757   3.722146  -0.061545    0.000077   0.002518   0.006266
-  12 H       1.922504   3.589005  -0.431457    0.000317   0.002502  -0.000360
+   1 C      -2.245031  -1.567282   0.357837   -0.000067   0.000172   0.000169
+   2 C       0.324852  -0.313200   0.188239   -0.000235   0.000052   0.000570
+   3 H      -2.942551  -2.002527  -1.547937    0.000556   0.000454  -0.000026
+   4 H      -3.625788  -0.292364   1.238611   -0.000347   0.000112  -0.000315
+   5 H      -2.168475  -3.320666   1.449288   -0.000105   0.000075  -0.000124
+   6 C       2.413422  -1.314739   1.185861   -0.000128  -0.000038   0.000315
+   7 H       2.398745  -3.099710   2.198119    0.000887  -0.000417  -0.000208
+   8 H       4.232129  -0.384413   0.996121   -0.000315   0.000086  -0.000530
+   9 H      -0.208373   1.804153  -3.250974    0.000170  -0.000416   0.000169
+  10 C       0.365807   2.145252  -1.285519   -0.000183  -0.000196   0.000199
+  11 H      -0.968298   3.515603  -0.481049    0.000085   0.000303  -0.000369
+  12 H       2.252469   2.988135  -1.290134   -0.000317  -0.000188   0.000149
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     8
- neb: final energy  -156.36062366458489     
+ neb: final energy  -156.37313582401350     
  neb: running bead                     9
 
                                  NWChem DFT Module
@@ -133130,6 +228133,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -133146,9 +228159,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -133177,7 +228190,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -133189,315 +228202,572 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    944.4
-   Time prior to 1st pass:    944.4
+   Time after variat. SCF:    148.1
+   Time prior to 1st pass:    148.1
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214184
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.915D+05 #integrals = 8.795D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1142228
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3709481557 -2.76D+02  6.64D-05  1.15D-05   945.0
- d= 0,ls=0.0,diis     2   -156.3709510095 -2.85D-06  1.21D-05  1.39D-07   945.3
- d= 0,ls=0.0,diis     3   -156.3709510332 -2.36D-08  4.79D-06  9.18D-08   945.6
- d= 0,ls=0.0,diis     4   -156.3709510450 -1.19D-08  1.07D-06  1.50D-09   945.9
- d= 0,ls=0.0,diis     5   -156.3709510451 -3.33D-11  4.95D-07  1.42D-09   946.1
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3709510453 -1.90D-10  6.80D-08  9.21D-12   946.4
- d= 0,ls=0.0,diis     7   -156.3709510453 -3.41D-13  4.44D-08  1.56D-12   946.7
+ d= 0,ls=0.0,diis     1   -156.3732146125 -2.76D+02  1.70D-05  3.40D-07   148.2
+ d= 0,ls=0.0,diis     2   -156.3732146007  1.18D-08  1.21D-05  5.33D-07   148.2
+ d= 0,ls=0.0,diis     3   -156.3732146675 -6.67D-08  2.76D-06  3.31D-08   148.3
 
 
-         Total DFT energy =     -156.370951045263
-      One electron energy =     -445.077161814373
-           Coulomb energy =      193.807834572222
-    Exchange-Corr. energy =      -24.593599440480
- Nuclear repulsion energy =      119.491975637368
+         Total DFT energy =     -156.373214667470
+      One electron energy =     -444.544059044023
+           Coulomb energy =      193.537343680230
+    Exchange-Corr. energy =      -24.588753328769
+ Nuclear repulsion energy =      119.222254025092
 
- Numeric. integr. density =       31.999982070594
+ Numeric. integr. density =       31.999995561840
 
-     Total iterative time =      2.3s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.010076D+01
-              MO Center=  1.3D+00, -6.5D-01,  3.4D-01, r^2= 3.2D-02
+ Vector    1  Occ=2.000000D+00  E=-1.013010D+01
+              MO Center=  1.7D-01, -1.7D-01,  9.2D-02, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985110   6 C  s         
+    10      0.985518   2 C  s                11      0.109940   2 C  s         
+    15     -0.094800   2 C  s                30      0.033064   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.045497D-01
-              MO Center=  4.7D-02,  1.8D-02,  2.3D-02, r^2= 1.8D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011313D+01
+              MO Center= -7.2D-01, -1.6D-01, -1.1D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.333718   2 C  s                45      0.244427  10 C  s         
-     6      0.233818   1 C  s                30      0.196038   6 C  s         
-    11      0.171001   2 C  s                10     -0.162046   2 C  s         
+     1      0.802012   1 C  s                40     -0.574582  10 C  s         
+     2      0.092813   1 C  s                 6     -0.081358   1 C  s         
+    41     -0.067371  10 C  s                45      0.061335  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.903850D-01
-              MO Center= -6.7D-01,  5.5D-02, -6.6D-02, r^2= 2.8D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011259D+01
+              MO Center= -2.7D-01,  4.7D-01, -3.9D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.509196   1 C  s                45     -0.403650  10 C  s         
-     1     -0.166986   1 C  s                 2      0.158071   1 C  s         
+    40      0.801315  10 C  s                 1      0.573618   1 C  s         
+    41      0.090112  10 C  s                45     -0.072013  10 C  s         
+     2      0.063633   1 C  s                 6     -0.048630   1 C  s         
+    10      0.027710   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.785270D-01
-              MO Center=  4.3D-01,  4.0D-02,  3.8D-02, r^2= 2.8D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010170D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.3D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.413910   6 C  s                45     -0.363916  10 C  s         
-     6     -0.206975   1 C  s                26      0.171191   6 C  s         
-    25     -0.162690   6 C  s                12      0.156545   2 C  px        
+    25      0.985094   6 C  s                26      0.106431   6 C  s         
+    30     -0.080919   6 C  s                15      0.025166   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.191350D-01
-              MO Center=  3.9D-01, -1.9D-01,  1.1D-01, r^2= 3.5D+00
+ Vector    5  Occ=2.000000D+00  E=-8.027600D-01
+              MO Center=  1.2D-01, -1.4D-01,  5.5D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468501   2 C  s                30     -0.283934   6 C  s         
-    45     -0.190765  10 C  s                 6     -0.185810   1 C  s         
-    27     -0.184654   6 C  px               43     -0.153811  10 C  py        
+    15      0.333045   2 C  s                 6      0.239720   1 C  s         
+    45      0.239298  10 C  s                30      0.199091   6 C  s         
+    11      0.171747   2 C  s                10     -0.162027   2 C  s         
+    26      0.113662   6 C  s                25     -0.102964   6 C  s         
+     1     -0.099548   1 C  s                40     -0.099722  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.519863D-01
-              MO Center=  4.0D-01, -1.9D-01,  1.4D-01, r^2= 3.2D+00
+ Vector    6  Occ=2.000000D+00  E=-6.901645D-01
+              MO Center= -4.6D-01,  9.8D-02, -2.1D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.251152   6 C  py                3     -0.173359   1 C  px        
-    34     -0.161910   7 H  s                32      0.160266   6 C  py        
+     6      0.469250   1 C  s                45     -0.454373  10 C  s         
+     1     -0.153819   1 C  s                40      0.148875  10 C  s         
+     2      0.145437   1 C  s                41     -0.140642  10 C  s         
+    13     -0.107958   2 C  py               23      0.094382   5 H  s         
+    51     -0.092256  12 H  s                19      0.086362   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.435611D-01
-              MO Center=  7.2D-02, -6.9D-02,  8.1D-02, r^2= 3.4D+00
+ Vector    7  Occ=2.000000D+00  E=-6.785434D-01
+              MO Center=  4.1D-01, -2.4D-01,  1.7D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.216926   1 C  py               27      0.207036   6 C  px        
-    12     -0.173734   2 C  px               42     -0.166748  10 C  px        
-     8      0.156407   1 C  py               23     -0.155599   5 H  s         
+    30      0.416763   6 C  s                45     -0.304223  10 C  s         
+     6     -0.279990   1 C  s                26      0.172799   6 C  s         
+    25     -0.163890   6 C  s                12      0.159869   2 C  px        
+    40      0.099442  10 C  s                34      0.095139   7 H  s         
+    41     -0.095600  10 C  s                36      0.094674   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.318421D-01
-              MO Center= -6.1D-01,  4.2D-01, -2.5D-01, r^2= 2.7D+00
+ Vector    8  Occ=2.000000D+00  E=-5.206837D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.244120  10 C  pz                5      0.215966   1 C  pz        
-    48      0.178658  10 C  pz               38     -0.159705   9 H  s         
-     9      0.158140   1 C  pz        
+    15      0.463976   2 C  s                30     -0.283079   6 C  s         
+     6     -0.186664   1 C  s                45     -0.185496  10 C  s         
+    27     -0.176984   6 C  px                3      0.139589   1 C  px        
+    43     -0.140265  10 C  py               11      0.138882   2 C  s         
+    10     -0.134571   2 C  s                34     -0.126920   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.848555D-01
-              MO Center= -8.8D-01,  2.9D-01, -2.9D-01, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.516537D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.285679   1 C  pz               44     -0.238327  10 C  pz        
-     9      0.228539   1 C  pz               48     -0.190065  10 C  pz        
-    19     -0.185244   3 H  s                20     -0.170841   3 H  s         
-    38      0.165678   9 H  s         
+    28      0.215029   6 C  py                3     -0.173733   1 C  px        
+    13      0.160084   2 C  py               34     -0.145961   7 H  s         
+    27      0.142378   6 C  px               36      0.141636   8 H  s         
+    32      0.138897   6 C  py               42      0.118548  10 C  px        
+    12      0.117851   2 C  px               35     -0.117842   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.701993D-01
-              MO Center= -2.8D-01, -3.2D-01,  1.7D-01, r^2= 3.9D+00
+ Vector   10  Occ=2.000000D+00  E=-4.434876D-01
+              MO Center=  1.7D-01, -1.8D-01,  9.5D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.231055   1 C  py               23     -0.190812   5 H  s         
-     8      0.185613   1 C  py               24     -0.179618   5 H  s         
-    42      0.178610  10 C  px               27     -0.169298   6 C  px        
-     3     -0.155301   1 C  px        
+     4      0.196634   1 C  py               12     -0.190462   2 C  px        
+    42     -0.190296  10 C  px               27      0.184201   6 C  px        
+    23     -0.152360   5 H  s                51     -0.148993  12 H  s         
+     8      0.140763   1 C  py               46     -0.139899  10 C  px        
+    16     -0.125950   2 C  px               30      0.124669   6 C  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.640019D-01
-              MO Center=  7.1D-02,  5.6D-01, -9.7D-02, r^2= 3.0D+00
+ Vector   11  Occ=2.000000D+00  E=-4.297477D-01
+              MO Center= -5.7D-01,  1.9D-01, -2.9D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.256799  10 C  px               12      0.242225   2 C  px        
-    46     -0.214276  10 C  px                3     -0.185602   1 C  px        
-    27     -0.184865   6 C  px               51     -0.160956  12 H  s         
-    52     -0.156266  12 H  s                16      0.151784   2 C  px        
+     5      0.212544   1 C  pz               44      0.212234  10 C  pz        
+     9      0.156580   1 C  pz               48      0.156701  10 C  pz        
+    38     -0.138683   9 H  s                19     -0.137960   3 H  s         
+    21      0.136306   4 H  s                14      0.134970   2 C  pz        
+    49      0.135525  11 H  s                 4      0.127423   1 C  py        
 
- Vector   15  Occ=2.000000D+00  E=-3.334385D-01
-              MO Center=  2.1D-01, -9.4D-02,  7.7D-02, r^2= 3.1D+00
+ Vector   12  Occ=2.000000D+00  E=-3.842025D-01
+              MO Center= -7.3D-01,  2.6D-01, -3.8D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.259528   2 C  py               43     -0.240772  10 C  py        
-    47     -0.186516  10 C  py                3     -0.181843   1 C  px        
-    17      0.178156   2 C  py                4     -0.167072   1 C  py        
-    28     -0.163845   6 C  py               35      0.158688   7 H  s         
+     5      0.238255   1 C  pz               44     -0.236049  10 C  pz        
+     9      0.190697   1 C  pz               48     -0.188760  10 C  pz        
+    38      0.164567   9 H  s                19     -0.162707   3 H  s         
+    21      0.160350   4 H  s                49     -0.158451  11 H  s         
+    39      0.149683   9 H  s                20     -0.147812   3 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.407748D-01
-              MO Center=  5.5D-01, -2.7D-01,  1.7D-01, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.692034D-01
+              MO Center=  5.2D-02, -1.0D-01,  3.0D-02, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.365252   6 C  pz               29      0.337170   6 C  pz        
-    18      0.304011   2 C  pz               14      0.295003   2 C  pz        
+    42      0.244729  10 C  px                4      0.195731   1 C  py        
+    46      0.192629  10 C  px               23     -0.173809   5 H  s         
+    51      0.174431  12 H  s                24     -0.164417   5 H  s         
+    52      0.164767  12 H  s                 8      0.154370   1 C  py        
+    28     -0.154311   6 C  py                5     -0.131079   1 C  pz        
 
- Vector   17  Occ=0.000000D+00  E= 3.526861D-02
-              MO Center=  4.6D-01, -2.5D-01,  1.5D-01, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.648638D-01
+              MO Center= -8.3D-02, -3.4D-02, -4.2D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.612224   6 C  pz               18      0.581520   2 C  pz        
-    14      0.357179   2 C  pz               20      0.335900   3 H  s         
-    29     -0.324667   6 C  pz               39      0.313374   9 H  s         
-    22     -0.201087   4 H  s                17      0.195637   2 C  py        
-    32     -0.182984   6 C  py               50     -0.182021  11 H  s         
+    12      0.228105   2 C  px                3     -0.204081   1 C  px        
+    27     -0.204835   6 C  px               42     -0.179356  10 C  px        
+     7     -0.157839   1 C  px               46     -0.153638  10 C  px        
+    16      0.143506   2 C  px               31     -0.112744   6 C  px        
+    50      0.112739  11 H  s                14      0.111474   2 C  pz        
 
- Vector   18  Occ=0.000000D+00  E= 1.189144D-01
-              MO Center= -3.0D-01,  2.1D-01, -8.9D-02, r^2= 6.2D+00
+ Vector   15  Occ=2.000000D+00  E=-3.343284D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.259876   1 C  s                45      1.202763  10 C  s         
-    22     -0.675306   4 H  s                52     -0.674775  12 H  s         
-    24     -0.656894   5 H  s                30      0.644170   6 C  s         
-    50     -0.638297  11 H  s                20     -0.616891   3 H  s         
-    39     -0.607613   9 H  s                37     -0.558164   8 H  s         
+    13      0.227455   2 C  py               43     -0.220614  10 C  py        
+     3     -0.204730   1 C  px               47     -0.172467  10 C  py        
+    12      0.157822   2 C  px                7     -0.156904   1 C  px        
+    17      0.156974   2 C  py               35      0.153388   7 H  s         
+    37     -0.153433   8 H  s                 4     -0.149993   1 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.581870D-01
-              MO Center= -1.5D-01,  4.3D-01, -7.0D-02, r^2= 5.7D+00
+ Vector   16  Occ=2.000000D+00  E=-2.416999D-01
+              MO Center=  5.9D-01, -3.7D-01,  2.9D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52     -0.883795  12 H  s                46      0.829272  10 C  px        
-    50      0.699965  11 H  s                22      0.693678   4 H  s         
-    24     -0.693618   5 H  s                37     -0.619601   8 H  s         
-    39      0.610189   9 H  s                 8     -0.518602   1 C  py        
-    20      0.513501   3 H  s                 7      0.495713   1 C  px        
+    33      0.323427   6 C  pz               29      0.298451   6 C  pz        
+    18      0.265669   2 C  pz               14      0.262724   2 C  pz        
+    32      0.187777   6 C  py               28      0.173648   6 C  py        
+    13      0.155803   2 C  py               17      0.155851   2 C  py        
+    20      0.125720   3 H  s                39      0.126231   9 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.676616D-01
-              MO Center=  4.0D-01, -5.6D-01,  2.7D-01, r^2= 5.2D+00
+ Vector   17  Occ=0.000000D+00  E= 3.564174D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.072179   7 H  s                37     -0.839931   8 H  s         
-    32      0.750720   6 C  py               24      0.680242   5 H  s         
-     8      0.641814   1 C  py                6      0.477465   1 C  s         
-    45     -0.464694  10 C  s                22     -0.437427   4 H  s         
-    50      0.409643  11 H  s                52     -0.374822  12 H  s         
+    33     -0.546291   6 C  pz               18      0.523347   2 C  pz        
+    14      0.318650   2 C  pz               32     -0.318313   6 C  py        
+    17      0.311219   2 C  py               29     -0.292775   6 C  pz        
+    39      0.268701   9 H  s                20      0.266493   3 H  s         
+    22     -0.255231   4 H  s                50     -0.250973  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.837570D-01
-              MO Center= -7.8D-01,  1.4D-01, -2.2D-01, r^2= 6.0D+00
+ Vector   18  Occ=0.000000D+00  E= 1.199233D-01
+              MO Center= -1.9D-01,  1.8D-02, -1.0D-01, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.761889   1 C  s                45     -1.509418  10 C  s         
-    24     -0.918612   5 H  s                20     -0.871425   3 H  s         
-    39      0.780908   9 H  s                50      0.744226  11 H  s         
-    22     -0.646776   4 H  s                52      0.641203  12 H  s         
-    37      0.301170   8 H  s                47     -0.298225  10 C  py        
+     6      1.240863   1 C  s                45      1.233741  10 C  s         
+    52     -0.695692  12 H  s                24     -0.688010   5 H  s         
+    30      0.660993   6 C  s                22     -0.628121   4 H  s         
+    20     -0.624342   3 H  s                50     -0.624753  11 H  s         
+    39     -0.618451   9 H  s                37     -0.531946   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.871927D-01
-              MO Center=  2.9D-01,  3.8D-02, -2.2D-01, r^2= 5.9D+00
+ Vector   19  Occ=0.000000D+00  E= 1.580114D-01
+              MO Center= -2.1D-01,  1.1D-01, -1.5D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.250552   6 C  s                39      0.900957   9 H  s         
-    45     -0.895545  10 C  s                37     -0.813369   8 H  s         
-    35     -0.761840   7 H  s                22     -0.619965   4 H  s         
-    52      0.598429  12 H  s                48      0.592930  10 C  pz        
-    20      0.529366   3 H  s                 9      0.450917   1 C  pz        
+    52      0.807195  12 H  s                46     -0.798212  10 C  px        
+    24      0.761133   5 H  s                50     -0.672300  11 H  s         
+    39     -0.664872   9 H  s                22     -0.658516   4 H  s         
+    20     -0.630007   3 H  s                 8      0.523384   1 C  py        
+    37      0.499755   8 H  s                 7     -0.445410   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.010784D-01
-              MO Center= -3.5D-01, -2.8D-01,  1.4D-01, r^2= 5.7D+00
+ Vector   20  Occ=0.000000D+00  E= 1.660583D-01
+              MO Center=  5.7D-01, -4.5D-01,  3.4D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.232732   6 C  s                 9     -0.927880   1 C  pz        
-    20     -0.914819   3 H  s                22      0.871399   4 H  s         
-    35     -0.782572   7 H  s                37     -0.607160   8 H  s         
-    45     -0.597990  10 C  s                50      0.548783  11 H  s         
-    48     -0.501963  10 C  pz               24      0.480849   5 H  s         
+    35      0.986667   7 H  s                37     -0.926569   8 H  s         
+    32      0.651587   6 C  py               24      0.550313   5 H  s         
+     6      0.544472   1 C  s                45     -0.544129  10 C  s         
+     8      0.514791   1 C  py               52     -0.468266  12 H  s         
+    31      0.418508   6 C  px               46      0.407343  10 C  px        
 
- Vector   24  Occ=0.000000D+00  E= 2.061832D-01
-              MO Center= -7.5D-01,  7.7D-01, -3.9D-01, r^2= 4.5D+00
+ Vector   21  Occ=0.000000D+00  E= 1.831317D-01
+              MO Center= -5.9D-01,  1.5D-01, -2.9D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50     -1.119947  11 H  s                39      1.073026   9 H  s         
-    48      0.965142  10 C  pz               20     -0.881938   3 H  s         
-    22      0.753809   4 H  s                 9     -0.746027   1 C  pz        
-    47      0.430004  10 C  py               45      0.338202  10 C  s         
-    52     -0.330999  12 H  s                30     -0.328495   6 C  s         
+     6      1.655355   1 C  s                45     -1.620375  10 C  s         
+    24     -0.839345   5 H  s                52      0.793556  12 H  s         
+    39      0.769940   9 H  s                20     -0.761737   3 H  s         
+    22     -0.747795   4 H  s                50      0.740393  11 H  s         
+     7     -0.309069   1 C  px               47     -0.306820  10 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.344919D-01
-              MO Center=  1.5D-01,  6.1D-02,  1.3D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.941510D-01
+              MO Center=  1.0D+00, -5.9D-01,  4.2D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52     -1.048734  12 H  s                24      1.000018   5 H  s         
-    46      0.871451  10 C  px                8      0.753977   1 C  py        
-    35     -0.754225   7 H  s                37      0.717093   8 H  s         
-    22     -0.650715   4 H  s                50      0.584823  11 H  s         
-    32     -0.508043   6 C  py               45      0.509190  10 C  s         
+    30      1.779599   6 C  s                35     -1.062846   7 H  s         
+    37     -1.044051   8 H  s                45     -0.830437  10 C  s         
+     6     -0.745875   1 C  s                52      0.698676  12 H  s         
+    24      0.687301   5 H  s                39      0.384052   9 H  s         
+    16     -0.332620   2 C  px               18     -0.310526   2 C  pz        
 
- Vector   26  Occ=0.000000D+00  E= 2.520370D-01
-              MO Center= -3.3D-01,  1.1D-01, -7.2D-02, r^2= 3.6D+00
+ Vector   23  Occ=0.000000D+00  E= 1.976894D-01
+              MO Center= -7.4D-01,  2.3D-01, -2.7D-01, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.834332   2 C  s                 6     -1.118234   1 C  s         
-    45     -1.033110  10 C  s                 7     -0.995751   1 C  px        
-    47      0.994852  10 C  py               30     -0.735901   6 C  s         
-    16     -0.631075   2 C  px                8     -0.521553   1 C  py        
-    46      0.344860  10 C  px               52     -0.310670  12 H  s         
+    22     -0.937905   4 H  s                20      0.916192   3 H  s         
+    50     -0.908712  11 H  s                 9      0.855998   1 C  pz        
+    39      0.850452   9 H  s                48      0.789172  10 C  pz        
+    30     -0.499774   6 C  s                47      0.471184  10 C  py        
+     8      0.443355   1 C  py               18     -0.416056   2 C  pz        
 
- Vector   27  Occ=0.000000D+00  E= 3.450750D-01
-              MO Center=  2.3D-01, -2.3D-02,  4.1D-02, r^2= 4.8D+00
+ Vector   24  Occ=0.000000D+00  E= 2.038791D-01
+              MO Center= -9.0D-01,  3.9D-01, -4.9D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.909168   2 C  py                7      1.277119   1 C  px        
-    32     -1.279498   6 C  py               47      1.246981  10 C  py        
-    16      1.226228   2 C  px               37      1.147277   8 H  s         
-    45     -1.143464  10 C  s                 6      1.082437   1 C  s         
-    35     -1.074347   7 H  s                31     -0.658217   6 C  px        
+    50      1.014484  11 H  s                39     -1.005525   9 H  s         
+    20      0.979774   3 H  s                22     -0.968081   4 H  s         
+    48     -0.804047  10 C  pz                9      0.784989   1 C  pz        
+    47     -0.500241  10 C  py                8      0.461794   1 C  py        
+    44     -0.207686  10 C  pz                5      0.204404   1 C  pz        
 
- Vector   28  Occ=0.000000D+00  E= 4.301394D-01
-              MO Center=  1.0D+00, -5.2D-01,  2.8D-01, r^2= 3.4D+00
+ Vector   25  Occ=0.000000D+00  E= 2.353968D-01
+              MO Center=  2.5D-01, -1.6D-01,  1.1D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.897760   6 C  s                16      2.699408   2 C  px        
-    31      2.483136   6 C  px               15      2.303695   2 C  s         
-    17     -1.382218   2 C  py               32     -1.324855   6 C  py        
-     8      0.921194   1 C  py               46     -0.793295  10 C  px        
-    52      0.624828  12 H  s                18      0.611640   2 C  pz        
+    52     -1.065303  12 H  s                24      1.039555   5 H  s         
+    46      0.878892  10 C  px               37      0.758445   8 H  s         
+    35     -0.731359   7 H  s                 8      0.587675   1 C  py        
+     7     -0.539053   1 C  px               22     -0.516946   4 H  s         
+    50      0.498589  11 H  s                32     -0.486883   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.505723D-01
-              MO Center= -4.6D-01,  2.1D-01, -8.4D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.487370D-01
+              MO Center= -2.4D-01,  1.6D-02, -1.1D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.610545   1 C  py               46     -0.566241  10 C  px        
-     4     -0.480823   1 C  py               42      0.438521  10 C  px        
-    23      0.373592   5 H  s                51      0.347533  12 H  s         
-    27     -0.342852   6 C  px               47     -0.337106  10 C  py        
-    43      0.273545  10 C  py               15     -0.264386   2 C  s         
+    15      2.841039   2 C  s                 6     -1.099088   1 C  s         
+    45     -1.069935  10 C  s                47      0.933077  10 C  py        
+     7     -0.903025   1 C  px               30     -0.695005   6 C  s         
+     8     -0.604183   1 C  py               16     -0.592644   2 C  px        
+    48     -0.518500  10 C  pz               18     -0.301648   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.447496D-01
+              MO Center=  2.6D-01, -2.0D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.807103   2 C  py                7      1.301236   1 C  px        
+    16      1.265932   2 C  px               32     -1.144429   6 C  py        
+     6      1.120964   1 C  s                45     -1.118586  10 C  s         
+    37      1.110896   8 H  s                47      1.110972  10 C  py        
+    35     -1.099830   7 H  s                18     -0.799911   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.362812D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.853505   6 C  s                16     -2.542765   2 C  px        
+    31     -2.379261   6 C  px               15     -2.334574   2 C  s         
+    18     -1.245929   2 C  pz               17      1.203473   2 C  py        
+    33     -1.160834   6 C  pz               32      1.143680   6 C  py        
+     8     -0.837370   1 C  py               46      0.811501  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.486844D-01
+              MO Center= -3.8D-01,  8.9D-02, -1.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.629380  10 C  px                8      0.580099   1 C  py        
+    42      0.471726  10 C  px                4     -0.453564   1 C  py        
+    23      0.364157   5 H  s                 9     -0.361710   1 C  pz        
+    51      0.359483  12 H  s                27     -0.293528   6 C  px        
+     5      0.269588   1 C  pz               15     -0.264829   2 C  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.923740D-01
+              MO Center= -5.8D-02, -1.6D-01,  2.7D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.914898   1 C  px               47      0.621795  10 C  py        
+    32     -0.607882   6 C  py                3     -0.580129   1 C  px        
+    48     -0.437362  10 C  pz               31     -0.423757   6 C  px        
+    43     -0.411541  10 C  py               46     -0.400086  10 C  px        
+    17      0.363940   2 C  py               16      0.328042   2 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.019126D-01
+              MO Center=  3.5D-01, -2.6D-01,  1.6D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.551331   6 C  pz                9      0.518195   1 C  pz        
+    33      0.484212   6 C  pz               14     -0.468261   2 C  pz        
+    48      0.458204  10 C  pz               47      0.374464  10 C  py        
+    28     -0.291042   6 C  py               13     -0.288897   2 C  py        
+    32      0.284324   6 C  py                5     -0.267146   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.101148D-01
+              MO Center= -6.3D-02,  7.0D-02, -8.5D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.878663   2 C  px               47     -0.853964  10 C  py        
+     7      0.736785   1 C  px               15     -0.722240   2 C  s         
+     8      0.584506   1 C  py               43      0.553383  10 C  py        
+     3     -0.545043   1 C  px               48      0.532323  10 C  pz        
+    30     -0.515122   6 C  s                18      0.463874   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.680768D-01
+              MO Center= -3.6D-01,  8.1D-02, -1.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.883633   1 C  pz               48     -0.883559  10 C  pz        
+     8      0.530552   1 C  py               44      0.519030  10 C  pz        
+     5     -0.515717   1 C  pz               47     -0.516045  10 C  py        
+    19      0.325695   3 H  s                38     -0.325679   9 H  s         
+    21     -0.319113   4 H  s                 4     -0.312064   1 C  py        
+
+ Vector   34  Occ=0.000000D+00  E= 8.129025D-01
+              MO Center=  7.2D-01, -4.2D-01,  3.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.832894   6 C  pz               29     -0.724290   6 C  pz        
+    32      0.496482   6 C  py               18     -0.475551   2 C  pz        
+    28     -0.432789   6 C  py               14      0.411946   2 C  pz        
+    17     -0.313327   2 C  py               13      0.251975   2 C  py        
+    38     -0.246995   9 H  s                19     -0.243429   3 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.420962D-01
+              MO Center= -2.4D-02, -9.4D-02,  2.8D-03, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.042696   2 C  py               47      0.806079  10 C  py        
+     7      0.716009   1 C  px               16      0.682831   2 C  px        
+    13     -0.625694   2 C  py                8      0.501270   1 C  py        
+    18     -0.460186   2 C  pz               48     -0.461075  10 C  pz        
+    23      0.396889   5 H  s                51     -0.387205  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.488955D-01
+              MO Center=  1.3D+00, -7.0D-01,  6.4D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.670033   8 H  s                31      0.663935   6 C  px        
+    34     -0.616275   7 H  s                30      0.523935   6 C  s         
+    27     -0.473362   6 C  px               12     -0.440215   2 C  px        
+     7      0.429244   1 C  px               33      0.322290   6 C  pz        
+    46      0.321092  10 C  px               32     -0.290305   6 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 9.008671D-01
+              MO Center= -1.0D-01, -1.5D-02, -4.6D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.775418   2 C  px               30     -1.459550   6 C  s         
+    46     -1.139447  10 C  px               18      1.033680   2 C  pz        
+     6      0.802139   1 C  s                 8      0.787377   1 C  py        
+    45      0.789927  10 C  s                17     -0.760232   2 C  py        
+     9     -0.737953   1 C  pz               24      0.602789   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.301596D-01
+              MO Center= -1.3D-01, -2.4D-02, -7.8D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.208422  10 C  pz                9      1.169157   1 C  pz        
+    18     -1.147854   2 C  pz                8      0.828480   1 C  py        
+    17     -0.809794   2 C  py               47      0.744064  10 C  py        
+    22     -0.583633   4 H  s                50     -0.586215  11 H  s         
+    14      0.542177   2 C  pz               39      0.513563   9 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.720508D-01
+              MO Center= -5.7D-01,  1.9D-01, -3.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.965259   2 C  px               30     -0.771152   6 C  s         
+    46     -0.506835  10 C  px               18      0.496398   2 C  pz        
+    19      0.491458   3 H  s                38      0.493677   9 H  s         
+    21      0.488555   4 H  s                49      0.489269  11 H  s         
+    17     -0.463140   2 C  py                8      0.454391   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.939472D-01
+              MO Center=  1.1D-01, -1.3D-01,  3.8D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.324644  10 C  px               17     -1.054337   2 C  py        
+     8      0.933307   1 C  py               24      0.773202   5 H  s         
+    52     -0.774709  12 H  s                16     -0.745040   2 C  px        
+     9     -0.712349   1 C  pz                6     -0.705206   1 C  s         
+    35      0.697302   7 H  s                37     -0.696931   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043722D+00
+              MO Center= -7.3D-01,  2.5D-01, -3.8D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.678014   2 C  pz               20      0.678027   3 H  s         
+    50     -0.645084  11 H  s                39      0.638605   9 H  s         
+    22     -0.622282   4 H  s                19     -0.575101   3 H  s         
+    38     -0.565858   9 H  s                21      0.559482   4 H  s         
+    49      0.557909  11 H  s                14     -0.382762   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053090D+00
+              MO Center=  9.4D-01, -5.4D-01,  4.8D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.454901   6 C  py               35      1.315432   7 H  s         
+    37     -1.304445   8 H  s                31      0.979007   6 C  px        
+    46     -0.761143  10 C  px               28     -0.724107   6 C  py        
+    33     -0.625101   6 C  pz                8     -0.550813   1 C  py        
+    24     -0.501768   5 H  s                52      0.492517  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077145D+00
+              MO Center= -9.9D-01,  3.8D-01, -5.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.977551   3 H  s                39     -0.980872   9 H  s         
+    50      0.946047  11 H  s                22     -0.938175   4 H  s         
+    38      0.604106   9 H  s                19     -0.595021   3 H  s         
+     9      0.589977   1 C  pz               48     -0.579009  10 C  pz        
+    49     -0.571154  11 H  s                21      0.567187   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.086065D+00
+              MO Center= -9.4D-02, -8.7D-02,  6.2D-03, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.782215   5 H  s                51     -0.753695  12 H  s         
+    24     -0.594912   5 H  s                32     -0.574202   6 C  py        
+    52      0.561112  12 H  s                17     -0.515062   2 C  py        
+    46      0.440866  10 C  px               31     -0.414532   6 C  px        
+    16     -0.384559   2 C  px                7     -0.375824   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110096D+00
+              MO Center=  3.2D-01, -2.0D-01,  1.4D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.939910   5 H  s                52      0.942993  12 H  s         
+    51     -0.773606  12 H  s                23     -0.751906   5 H  s         
+    31      0.655208   6 C  px               37     -0.635698   8 H  s         
+    35     -0.612703   7 H  s                27     -0.408549   6 C  px        
+    30      0.399418   6 C  s                 6     -0.328052   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.144236D+00
+              MO Center= -6.7D-01,  2.7D-01, -3.5D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.836870  12 H  s                 8      0.805612   1 C  py        
+    24      0.798043   5 H  s                47      0.740165  10 C  py        
+    46      0.627477  10 C  px               45      0.559159  10 C  s         
+     6     -0.542494   1 C  s                19     -0.485584   3 H  s         
+    21     -0.486845   4 H  s                49      0.486336  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167251D+00
+              MO Center=  2.6D-01, -2.1D-01,  1.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.736158   2 C  px               30     -1.654677   6 C  s         
+    31      1.394881   6 C  px               18      1.352000   2 C  pz        
+    17     -1.321760   2 C  py               35     -0.729456   7 H  s         
+    37     -0.728914   8 H  s                15      0.719589   2 C  s         
+     6      0.675798   1 C  s                33      0.677594   6 C  pz        
+
+ Vector   48  Occ=0.000000D+00  E= 1.423280D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.283754   6 C  s                26     -1.248666   6 C  s         
+    11     -0.930703   2 C  s                15      0.903968   2 C  s         
+    16     -0.784818   2 C  px               37     -0.611673   8 H  s         
+    35     -0.604654   7 H  s                 2     -0.541127   1 C  s         
+    41     -0.542525  10 C  s                45      0.519651  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.514933D+00
+              MO Center=  6.5D-01, -4.1D-01,  3.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.099176   2 C  py               16      2.177257   2 C  px        
+    32     -2.180597   6 C  py               31     -1.480165   6 C  px        
+    45     -1.395421  10 C  s                 6      1.361987   1 C  s         
+    18     -1.363896   2 C  pz               33      0.968756   6 C  pz        
+     7      0.865825   1 C  px               35     -0.745326   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742862D+00
+              MO Center=  4.4D-01, -2.8D-01,  2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.740089   6 C  s                 6     -1.917214   1 C  s         
+    45     -1.876636  10 C  s                15     -1.808564   2 C  s         
+    16     -1.675092   2 C  px               26     -1.314011   6 C  s         
+    31     -0.952375   6 C  px               41      0.946538  10 C  s         
+     2      0.934644   1 C  s                18     -0.784986   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.912443D+00
+              MO Center=  3.7D-02, -9.4D-02,  1.5D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.932599   2 C  s                45     -2.709289  10 C  s         
+     6     -2.667768   1 C  s                30     -2.173048   6 C  s         
+    11     -1.621214   2 C  s                41      0.965736  10 C  s         
+     2      0.952543   1 C  s                 7     -0.608798   1 C  px        
+    31      0.575537   6 C  px               52      0.498909  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.033052D+00
+              MO Center= -5.1D-01,  1.5D-01, -2.5D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.071855   1 C  s                45     -4.030508  10 C  s         
+    17      2.239299   2 C  py               16      1.590181   2 C  px        
+     2     -1.497451   1 C  s                41      1.483368  10 C  s         
+    18     -0.985950   2 C  pz               32     -0.867158   6 C  py        
+     7      0.756169   1 C  px               47      0.723035  10 C  py        
 
 
  center of mass
  --------------
- x =   0.01747455 y =   0.00871283 z =   0.05088789
+ x =   0.16610952 y =  -0.23973419 z =   0.07969511
 
  moments of inertia (a.u.)
  ------------------
-         207.244268058892         -12.845332673166         -10.977026253744
-         -12.845332673166         224.992646521313          53.904972686120
-         -10.977026253744          53.904972686120         371.701584871969
+         216.732017405861         -23.030598078482         -23.931615708518
+         -23.030598078482         251.066207908010          79.262555213130
+         -23.931615708518          79.262555213130         341.280625325600
 
      Multipole analysis of the density
      ---------------------------------
@@ -133506,19 +228776,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.172076      0.237856      0.237856     -0.647788
-     1   0 1 0      0.060307     -0.402530     -0.402530      0.865368
-     1   0 0 1     -0.119531     -0.529592     -0.529592      0.939653
+     1   1 0 0     -0.161304     -2.150181     -2.150181      4.139057
+     1   0 1 0      0.072985      3.590969      3.590969     -7.108953
+     1   0 0 1     -0.088749     -1.003483     -1.003483      1.918217
 
-     2   2 0 0    -19.011061    -72.590143    -72.590143    126.169224
-     2   1 1 0      0.181245     -4.439417     -4.439417      9.060079
-     2   1 0 1     -0.031740     -3.172622     -3.172622      6.313504
-     2   0 2 0    -19.119044    -67.597728    -67.597728    116.076411
-     2   0 1 1     -0.453578     16.713704     16.713704    -33.880986
-     2   0 0 2    -20.776467    -21.904964    -21.904964     23.033460
+     2   2 0 0    -19.113176    -70.800475    -70.800475    122.487775
+     2   1 1 0      0.301498     -7.076494     -7.076494     14.454485
+     2   1 0 1      0.198613     -7.246610     -7.246610     14.691833
+     2   0 2 0    -19.417404    -61.151961    -61.151961    102.886518
+     2   0 1 1     -0.804422     24.837699     24.837699    -50.479820
+     2   0 0 2    -20.377095    -32.170808    -32.170808     43.964520
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -133539,195 +228870,221 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.385680  -1.360692   0.286896   -0.000915   0.000748  -0.000673
-   2 C       0.175049  -0.069865   0.208008   -0.000199   0.000804   0.002580
-   3 H      -3.146646  -1.538536  -1.642575   -0.001245  -0.000215  -0.001013
-   4 H      -3.761430  -0.243084   1.366615   -0.001500   0.000645  -0.001211
-   5 H      -2.251161  -3.251851   1.104057    0.000574   0.000809  -0.000901
-   6 C       2.370199  -1.225969   0.643541    0.000425   0.000867  -0.000753
-   7 H       2.482505  -3.192950   1.206594   -0.000602   0.000418  -0.001037
-   8 H       4.134212  -0.210762   0.353713   -0.000300   0.002610  -0.003007
-   9 H      -0.396776   2.394521  -2.815582    0.001868  -0.008050   0.003055
-  10 C       0.114665   2.592076  -0.818290    0.000752  -0.000184   0.001958
-  11 H      -1.306735   3.762978   0.129711    0.000741   0.000347   0.000705
-  12 H       1.952844   3.531754  -0.683812    0.000402   0.001200   0.000298
+   1 C      -2.241015  -1.572627   0.354362   -0.000014   0.000098   0.000085
+   2 C       0.327960  -0.316435   0.173210   -0.000130   0.000016   0.000284
+   3 H      -2.965738  -1.993285  -1.544432    0.000287   0.000253   0.000004
+   4 H      -3.608670  -0.305969   1.266924   -0.000159   0.000053  -0.000166
+   5 H      -2.150568  -3.334734   1.431004   -0.000065   0.000058  -0.000085
+   6 C       2.409771  -1.311978   1.190543   -0.000071  -0.000027   0.000161
+   7 H       2.377372  -3.088703   2.216324    0.000500  -0.000189  -0.000096
+   8 H       4.231936  -0.384934   1.019370   -0.000194   0.000025  -0.000258
+   9 H      -0.248122   1.827968  -3.248991    0.000103  -0.000186   0.000077
+  10 C       0.366890   2.146868  -1.292336   -0.000108  -0.000131   0.000107
+  11 H      -0.939598   3.522201  -0.451084    0.000059   0.000143  -0.000193
+  12 H       2.260814   2.973540  -1.325579   -0.000208  -0.000112   0.000081
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.09   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     9
- neb: final energy  -156.37095104526307     
- neb: sum0,sum0_old=   1.3278998851789760E-002   1.7184471583760234E-002                    1 T  0.10000000000000002     
+ neb: final energy  -156.37321466747014     
+ neb: sum0a,sum0b,sum0,sum0_old=   2.1394798928272082E-004   1.7214704658769018E-004   1.7214704658769018E-004   2.1394798928272082E-004                    1 T  0.10000000000000002     
+ neb: imax,Gmax=                  134   4.7881551919512003E-003
 
  neb: Path Energy #                    9
- ----------------------------
- neb:                     1  -156.37324321788495     
- neb:                     2  -156.37093475782189     
- neb:                     3  -156.36098977383176     
- neb:                     4  -156.32294682715661     
- neb:                     5  -156.23188667502274     
- neb:                     6  -156.22991992624270     
- neb:                     7  -156.32107410581898     
- neb:                     8  -156.36062366458489     
- neb:                     9  -156.37095104526307     
- neb:                    10  -156.37318706516635     
+ neb: ----------------------------
+ neb:                     1  -156.36598747812050     
+ neb:                     2  -156.36924635889085     
+ neb:                     3  -156.37118682799752     
+ neb:                     4  -156.37224418537537     
+ neb:                     5  -156.37266090315558     
+ neb:                     6  -156.37286142702942     
+ neb:                     7  -156.37301740130476     
+ neb:                     8  -156.37313582401350     
+ neb:                     9  -156.37321466747014     
+ neb:                    10  -156.37324210601236     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.156E+03 *                                                                          
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                 *                                                                 
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                           *                                                       
+ neb:   :                                                                                   
+ neb:   :                                    *                                              
+ neb:   :                                              *                                    
+ neb:   :                                                       *         *                 
+ neb: -0.156E+03                                                                   *       *
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.550E+01                            0.100E+02
+ neb:                                            Path
 
-
- XYZ FILE for bead_list:bead_list                                         
+ XYZ FILE for bead_list:bead                                              
  ------------------------------------------
                    12
- energy=  -156.37324321788495     
-C          -1.300280   -0.634751    0.116911
-C           0.005174    0.129343    0.001902
-H          -1.454897   -1.265552   -0.768832
-H          -2.152852    0.043728    0.214701
-H          -1.280033   -1.299489    0.991016
-C           1.245583   -0.732863   -0.136895
-H           1.348056   -1.399920    0.729643
-H           2.149766   -0.122068   -0.215375
-H           1.173544   -1.367715   -1.030273
-C           0.058497    1.462640    0.021371
-H          -0.837380    2.067801    0.121336
-H           0.999949    1.996997   -0.061952
+energy=   -156.365987
+C          -1.196454   -0.819891    0.188496
+C           0.159415   -0.148215    0.143678
+H          -1.535961   -1.108139   -0.819209
+H          -1.952773   -0.140405    0.597525
+H          -1.154383   -1.718872    0.803747
+C           1.279547   -0.697498    0.596071
+H           1.263918   -1.621257    1.151172
+H           2.229169   -0.186928    0.476989
+H           0.032117    0.723645   -1.643164
+C           0.197882    1.130242   -0.637214
+H          -0.546717    1.853230   -0.264074
+H           1.179367    1.612240   -0.610464
                    12
- energy=  -156.37093475782189     
-C          -1.297703   -0.657412    0.145956
-C          -0.007856    0.136448    0.088357
-H          -1.456963   -1.180189   -0.809439
-H          -2.156065   -0.008058    0.328687
-H          -1.253839   -1.430390    0.923396
-C           1.229366   -0.704685   -0.103372
-H           1.292280   -1.521228    0.623243
-H           2.147567   -0.113458   -0.052014
-H           1.136633   -1.127734   -1.107761
-C           0.056716    1.465231    0.018991
-H          -0.826586    2.091752    0.058715
-H           1.018141    1.951921   -0.124051
+energy=   -156.369246
+C          -1.196358   -0.821350    0.193506
+C           0.161284   -0.151213    0.147287
+H          -1.530678   -1.103372   -0.817771
+H          -1.953830   -0.140314    0.600431
+H          -1.159022   -1.724013    0.805362
+C           1.280310   -0.697253    0.612085
+H           1.270399   -1.633695    1.150464
+H           2.231709   -0.190556    0.481986
+H           0.013400    0.771273   -1.663402
+C           0.200254    1.125828   -0.642888
+H          -0.550880    1.845305   -0.285669
+H           1.180924    1.609139   -0.610551
                    12
- energy=  -156.36098977383176     
-C          -1.296816   -0.673035    0.166996
-C          -0.021686    0.149324    0.174372
-H          -1.481326   -1.088168   -0.840007
-H          -2.149949   -0.053072    0.439924
-H          -1.225342   -1.534396    0.843406
-C           1.217085   -0.667383   -0.063791
-H           1.252741   -1.596048    0.519488
-H           2.147379   -0.110762    0.084466
-H           1.054415   -0.817496   -1.135379
-C           0.051516    1.468803    0.015686
-H          -0.823017    2.103680    0.019596
-H           1.026712    1.920906   -0.163824
+energy=   -156.371187
+C          -1.195262   -0.821738    0.195757
+C           0.162996   -0.152390    0.142580
+H          -1.523768   -1.098768   -0.817770
+H          -1.953848   -0.140107    0.601123
+H          -1.163702   -1.726645    0.806118
+C           1.280939   -0.695964    0.618466
+H           1.279219   -1.642117    1.143961
+H           2.234646   -0.194189    0.484008
+H           0.001581    0.819629   -1.686314
+C           0.199212    1.127064   -0.652607
+H          -0.560008    1.841233   -0.307407
+H           1.178117    1.613235   -0.609964
                    12
- energy=  -156.32294682715661     
-C          -1.293709   -0.679013    0.168045
-C          -0.026959    0.160173    0.212437
-H          -1.534595   -1.021305   -0.856294
-H          -2.119121   -0.068186    0.523827
-H          -1.198915   -1.585009    0.779841
-C           1.220006   -0.640725   -0.028696
-H           1.244756   -1.620937    0.490228
-H           2.155989   -0.105392    0.159294
-H           0.866976   -0.425182   -1.087716
-C           0.044086    1.471096   -0.023117
-H          -0.829471    2.095301    0.013260
-H           1.025303    1.924235   -0.177421
+energy=   -156.372244
+C          -1.194278   -0.821745    0.195879
+C           0.164833   -0.154257    0.135476
+H          -1.516553   -1.091145   -0.820239
+H          -1.952570   -0.139493    0.601878
+H          -1.170130   -1.729606    0.803741
+C           1.279885   -0.696951    0.624617
+H           1.285877   -1.650003    1.141754
+H           2.236849   -0.200701    0.494758
+H          -0.006262    0.870615   -1.707017
+C           0.198055    1.131349   -0.660938
+H          -0.565334    1.842187   -0.319773
+H           1.176082    1.617695   -0.607293
                    12
- energy=  -156.23188667502274     
-C          -1.291479   -0.685877    0.163196
-C           0.009238    0.116100    0.156904
-H          -1.577048   -1.009900   -0.849661
-H          -2.087092   -0.050801    0.550201
-H          -1.201848   -1.587626    0.778196
-C           1.251237   -0.669318    0.066278
-H           1.267196   -1.658622    0.549874
-H           2.176463   -0.106083    0.154417
-H           0.595952   -0.061565   -1.076240
-C           0.046493    1.459734   -0.109390
-H          -0.831622    2.059438    0.008924
-H           1.021938    1.938207   -0.172495
+energy=   -156.372661
+C          -1.193771   -0.822362    0.194547
+C           0.166048   -0.157000    0.123971
+H          -1.521592   -1.081058   -0.821649
+H          -1.946582   -0.140117    0.611475
+H          -1.170352   -1.735010    0.796328
+C           1.278666   -0.696488    0.625705
+H           1.287786   -1.651166    1.142778
+H           2.237761   -0.202973    0.502079
+H          -0.032896    0.910050   -1.722101
+C           0.194479    1.134153   -0.671267
+H          -0.559816    1.847117   -0.314694
+H           1.176725    1.612155   -0.623843
                    12
- energy=  -156.22991992624270     
-C          -1.284417   -0.698197    0.164776
-C           0.072913    0.004713    0.170289
-H          -1.580616   -1.003954   -0.850386
-H          -2.074298   -0.044471    0.549369
-H          -1.213780   -1.594758    0.779225
-C           1.259275   -0.683937    0.215014
-H           1.290626   -1.688761    0.582381
-H           2.180391   -0.109628    0.138613
-H           0.392845    0.294342   -1.128842
-C           0.072986    1.415324   -0.246608
-H          -0.815509    2.018249   -0.010619
-H           1.020856    1.938066   -0.155631
+energy=   -156.372861
+C          -1.192278   -0.824380    0.192821
+C           0.167781   -0.160227    0.115031
+H          -1.532923   -1.072757   -0.821489
+H          -1.937700   -0.143766    0.625651
+H          -1.164253   -1.742299    0.786602
+C           1.278279   -0.696175    0.625894
+H           1.284072   -1.648344    1.148269
+H           2.238344   -0.202820    0.509255
+H          -0.061879    0.928981   -1.724253
+C           0.193010    1.134605   -0.675654
+H          -0.545231    1.852216   -0.295178
+H           1.181345    1.601146   -0.644673
                    12
- energy=  -156.32107410581898     
-C          -1.279959   -0.702153    0.171371
-C           0.085347   -0.036196    0.241048
-H          -1.567376   -0.964466   -0.864358
-H          -2.070855   -0.043181    0.551052
-H          -1.241409   -1.618678    0.754049
-C           1.256842   -0.672369    0.301873
-H           1.320881   -1.703842    0.595778
-H           2.172715   -0.102912    0.131808
-H           0.231056    0.696927   -1.255000
-C           0.094869    1.352117   -0.330064
-H          -0.785819    1.968002   -0.054904
-H           1.011594    1.921973   -0.148056
+energy=   -156.373017
+C          -1.190282   -0.826574    0.191101
+C           0.169821   -0.163031    0.107353
+H          -1.545012   -1.065644   -0.820555
+H          -1.928255   -0.148499    0.640413
+H          -1.156333   -1.749517    0.776799
+C           1.277848   -0.695912    0.626602
+H           1.277528   -1.644383    1.155606
+H           2.238935   -0.202774    0.517730
+H          -0.087191    0.942094   -1.722493
+C           0.193086    1.134887   -0.677947
+H          -0.528618    1.856790   -0.274067
+H           1.186866    1.590629   -0.664166
                    12
- energy=  -156.36062366458489     
-C          -1.276561   -0.706760    0.169338
-C           0.085631   -0.035047    0.198961
-H          -1.597690   -0.884643   -0.872901
-H          -2.050171   -0.073329    0.622329
-H          -1.237199   -1.668627    0.679696
-C           1.255026   -0.656120    0.338135
-H           1.329852   -1.701170    0.604180
-H           2.171599   -0.099053    0.142579
-H           0.009515    1.036803   -1.423438
-C           0.080541    1.353058   -0.378830
-H          -0.758182    1.969674   -0.032568
-H           1.017345    1.899219   -0.228317
+energy=   -156.373136
+C          -1.188019   -0.829369    0.189359
+C           0.171904   -0.165738    0.099612
+H          -1.557130   -1.059691   -0.819133
+H          -1.918684   -0.154712    0.655445
+H          -1.147507   -1.757220    0.766930
+C           1.277128   -0.695730    0.627531
+H           1.269361   -1.640295    1.163194
+H           2.239545   -0.203422    0.527124
+H          -0.110266    0.954716   -1.720341
+C           0.193577    1.135218   -0.680267
+H          -0.512401    1.860376   -0.254560
+H           1.191955    1.581252   -0.682709
                    12
- energy=  -156.37095104526307     
-C          -1.262447   -0.720047    0.151819
-C           0.092632   -0.036971    0.110073
-H          -1.665133   -0.814158   -0.869213
-H          -1.990462   -0.128634    0.723181
-H          -1.191263   -1.720805    0.584241
-C           1.254255   -0.648755    0.340547
-H           1.313684   -1.689636    0.638502
-H           2.187730   -0.111531    0.187177
-H          -0.209965    1.267125   -1.489941
-C           0.060678    1.371667   -0.433020
-H          -0.691494    1.991281    0.068640
-H           1.033400    1.868923   -0.361858
+energy=   -156.373215
+C          -1.185894   -0.832198    0.187520
+C           0.173549   -0.167450    0.091659
+H          -1.569400   -1.054801   -0.817278
+H          -1.909625   -0.161912    0.670427
+H          -1.138031   -1.764665    0.757255
+C           1.275195   -0.694269    0.630008
+H           1.258051   -1.634471    1.172828
+H           2.239443   -0.203698    0.539427
+H          -0.131300    0.967319   -1.719291
+C           0.194150    1.136073   -0.683874
+H          -0.497213    1.863868   -0.238703
+H           1.196371    1.573529   -0.701466
                    12
- energy=  -156.37318706516635     
-C          -1.243162   -0.741046    0.129202
-C           0.103882   -0.041990    0.021709
-H          -1.744537   -0.764197   -0.850658
-H          -1.902981   -0.197267    0.822613
-H          -1.133470   -1.770882    0.487565
-C           1.252389   -0.644960    0.342810
-H           1.276601   -1.672745    0.698321
-H           2.209763   -0.132513    0.261731
-H          -0.401488    1.431839   -1.480581
-C           0.050010    1.392581   -0.477357
-H          -0.574854    2.007810    0.188115
-H           1.051000    1.838961   -0.526409
+energy=   -156.373242
+C          -1.183899   -0.834919    0.185815
+C           0.175167   -0.168368    0.083646
+H          -1.582181   -1.050120   -0.815213
+H          -1.900812   -0.169417    0.685943
+H          -1.127794   -1.772186    0.747651
+C           1.272938   -0.692498    0.633088
+H           1.244520   -1.628545    1.182902
+H           2.239581   -0.204405    0.552860
+H          -0.150214    0.978976   -1.719460
+C           0.195195    1.137546   -0.688628
+H          -0.483048    1.867591   -0.226070
+H           1.200825    1.567373   -0.720233
 
- neb: imax,Gmax=                   98   4.6661942151253362E-002
       
      NEB Method
-     algorithm      =         0
+     algorithm      =         3 (QN Fixed Point - Damped Verlet)
      maxiter        =        10
      nbeads         =        10
      nhist          =        10
      natoms         =        12
+     system type    =         0
      stepsize       = 0.100E+00
      trust          = 0.100E+00
      kbeads         = 0.100E+01
@@ -133735,17 +229092,20 @@ H           1.051000    1.838961   -0.526409
      Grms tolerance = 0.300E-03
      Xmax tolerance = 0.180E-03
      Xrms tolerance = 0.120E-03
+     First Replica  = frozen
+     Last Replica   = frozen
       
 
      Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
      ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb    9    -156.324883    -156.231887    -156.373243    -156.229920  0.46662  0.00320  0.00152  0.06917  13968.0
+@neb    9    -156.371786    -156.372661    -156.373242    -156.365987  0.00479  0.00069  0.00087  0.00533    148.9
                                                                     
 
- neb: iteration #                   10                   10
+ it,converged=                    9 F
+ neb: iteration #                   10
  neb: using fixed point
- neb: |<s|s>|,<g|s>=   5.9958529772647061E-002   5.9192911197487603E-002
- neb: running internal beads
+ neb: |<s|s>|,<g|s>=   1.7243906880067196E-002   2.2278606328688137E-003
+ neb: taking fixed point step, running internal beads
  neb: running bead                     2
 
                                  NWChem DFT Module
@@ -133755,6 +229115,16 @@ H           1.051000    1.838961   -0.526409
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -133771,9 +229141,9 @@ H           1.051000    1.838961   -0.526409
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -133802,7 +229172,7 @@ H           1.051000    1.838961   -0.526409
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -133814,315 +229184,569 @@ H           1.051000    1.838961   -0.526409
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    947.4
-   Time prior to 1st pass:    947.4
+   Time after variat. SCF:    149.3
+   Time prior to 1st pass:    149.3
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214184
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.917D+05 #integrals = 8.765D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1142228
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3709055570 -2.76D+02  7.18D-05  1.37D-05   948.3
- d= 0,ls=0.0,diis     2   -156.3709089937 -3.44D-06  1.17D-05  1.21D-07   948.6
- d= 0,ls=0.0,diis     3   -156.3709090207 -2.70D-08  4.26D-06  7.37D-08   948.9
- d= 0,ls=0.0,diis     4   -156.3709090298 -9.02D-09  1.27D-06  4.44D-09   949.2
- d= 0,ls=0.0,diis     5   -156.3709090302 -4.54D-10  4.85D-07  1.18D-09   949.4
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3709090304 -1.53D-10  5.57D-08  3.82D-12   949.7
- d= 0,ls=0.0,diis     7   -156.3709090304 -1.59D-12  1.25D-08  1.44D-13   950.0
+ d= 0,ls=0.0,diis     1   -156.3692041047 -2.76D+02  1.73D-05  6.11D-07   149.4
+ d= 0,ls=0.0,diis     2   -156.3692042215 -1.17D-07  8.01D-06  9.12D-08   149.4
 
 
-         Total DFT energy =     -156.370909030366
-      One electron energy =     -445.337393606071
-           Coulomb energy =      193.940872310241
-    Exchange-Corr. energy =      -24.599379827827
- Nuclear repulsion energy =      119.624992093291
+         Total DFT energy =     -156.369204221512
+      One electron energy =     -445.827163154155
+           Coulomb energy =      194.189588811349
+    Exchange-Corr. energy =      -24.604185032151
+ Nuclear repulsion energy =      119.872555153446
 
- Numeric. integr. density =       31.999981094047
+ Numeric. integr. density =       31.999991450557
 
-     Total iterative time =      2.6s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.010032D+01
-              MO Center=  5.6D-02,  1.5D+00,  1.9D-02, r^2= 3.2D-02
+ Vector    1  Occ=2.000000D+00  E=-1.012683D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.5D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985103  10 C  s         
+    10      0.985359   2 C  s                11      0.110225   2 C  s         
+    15     -0.096269   2 C  s                30      0.033644   6 C  s         
+     1     -0.027334   1 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.052106D-01
-              MO Center=  2.4D-02,  5.0D-02,  2.4D-02, r^2= 1.8D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011375D+01
+              MO Center= -1.2D+00, -8.1D-01,  1.9D-01, r^2= 8.3D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.333424   2 C  s                30      0.244521   6 C  s         
-     6      0.234284   1 C  s                45      0.195136  10 C  s         
-    11      0.171007   2 C  s                10     -0.162093   2 C  s         
+     1      0.981930   1 C  s                 2      0.112313   1 C  s         
+     6     -0.095237   1 C  s                40     -0.090104  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.908066D-01
-              MO Center= -2.9D-01, -5.9D-01,  3.7D-02, r^2= 2.8D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011080D+01
+              MO Center=  1.9D-01,  1.1D+00, -6.3D-01, r^2= 8.3D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.506748   1 C  s                30     -0.407876   6 C  s         
-     1     -0.166151   1 C  s                 2      0.157221   1 C  s         
+    40      0.981903  10 C  s                41      0.112011  10 C  s         
+    45     -0.093634  10 C  s                 1      0.088766   1 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.788430D-01
-              MO Center=  2.3D-01,  3.7D-01, -4.6D-03, r^2= 2.8D+00
+ Vector    4  Occ=2.000000D+00  E=-1.009885D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.1D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.414541  10 C  s                30     -0.358926   6 C  s         
-     6     -0.211764   1 C  s                13      0.196460   2 C  py        
-    41      0.171647  10 C  s                40     -0.163135  10 C  s         
+    25      0.985161   6 C  s                26      0.106599   6 C  s         
+    30     -0.081698   6 C  s                15      0.025693   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.192487D-01
-              MO Center=  1.8D-02,  4.5D-01,  1.9D-02, r^2= 3.5D+00
+ Vector    5  Occ=2.000000D+00  E=-8.069389D-01
+              MO Center=  1.3D-01, -1.1D-01,  5.3D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468581   2 C  s                45     -0.283544  10 C  s         
-    43     -0.209410  10 C  py               30     -0.190493   6 C  s         
-     6     -0.186717   1 C  s         
+    15      0.332506   2 C  s                45      0.247515  10 C  s         
+     6      0.229060   1 C  s                30      0.195042   6 C  s         
+    11      0.171158   2 C  s                10     -0.162519   2 C  s         
+    26      0.112066   6 C  s                40     -0.103585  10 C  s         
+    41      0.102487  10 C  s                25     -0.101442   6 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.522861D-01
-              MO Center=  1.9D-02,  4.8D-01,  3.7D-02, r^2= 3.2D+00
+ Vector    6  Occ=2.000000D+00  E=-6.911652D-01
+              MO Center= -5.7D-01, -9.6D-02, -1.1D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.270326  10 C  px               12      0.205544   2 C  px        
-    28      0.185367   6 C  py               46      0.174624  10 C  px        
-    49     -0.160925  11 H  s                 4     -0.153130   1 C  py        
+     6      0.509371   1 C  s                45     -0.408485  10 C  s         
+     1     -0.166439   1 C  s                 2      0.157289   1 C  s         
+    40      0.133168  10 C  s                41     -0.125013  10 C  s         
+    23      0.101187   5 H  s                12     -0.100672   2 C  px        
+    13     -0.100477   2 C  py               19      0.093927   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.439802D-01
-              MO Center= -4.3D-02,  1.3D-01,  5.9D-02, r^2= 3.4D+00
+ Vector    7  Occ=2.000000D+00  E=-6.786566D-01
+              MO Center=  5.0D-01, -1.2D-01,  1.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.226922   2 C  py               43     -0.209956  10 C  py        
-    27      0.207010   6 C  px                3     -0.182719   1 C  px        
-    21      0.155640   4 H  s                17      0.151775   2 C  py        
+    30      0.414863   6 C  s                45     -0.353085  10 C  s         
+     6     -0.213206   1 C  s                26      0.172733   6 C  s         
+    25     -0.164258   6 C  s                12      0.151981   2 C  px        
+    40      0.115050  10 C  s                41     -0.110118  10 C  s         
+    13     -0.097460   2 C  py               34      0.097766   7 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.323554D-01
-              MO Center=  5.8D-02, -7.5D-01, -5.8D-02, r^2= 2.7D+00
+ Vector    8  Occ=2.000000D+00  E=-5.180428D-01
+              MO Center=  4.4D-01, -2.7D-01,  2.2D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.260927   6 C  pz                5      0.235356   1 C  pz        
-    33      0.190784   6 C  pz                9      0.172113   1 C  pz        
-    38     -0.159803   9 H  s                14      0.158004   2 C  pz        
+    15      0.470523   2 C  s                30     -0.279097   6 C  s         
+    45     -0.199017  10 C  s                 6     -0.186413   1 C  s         
+    27     -0.179300   6 C  px                3      0.146787   1 C  px        
+    43     -0.143222  10 C  py               11      0.137696   2 C  s         
+    10     -0.134252   2 C  s                36     -0.125776   8 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.851253D-01
-              MO Center= -1.9D-01, -9.3D-01, -9.4D-02, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.518049D-01
+              MO Center=  4.5D-01, -3.0D-01,  2.6D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.293385   1 C  pz               29     -0.260407   6 C  pz        
-     9      0.234695   1 C  pz               33     -0.208558   6 C  pz        
-    19     -0.186126   3 H  s                20     -0.171439   3 H  s         
-    38      0.165234   9 H  s         
+    28      0.224899   6 C  py                3     -0.164903   1 C  px        
+    34     -0.158564   7 H  s                32      0.141719   6 C  py        
+    13      0.137308   2 C  py               12      0.134939   2 C  px        
+    36      0.134140   8 H  s                35     -0.127108   7 H  s         
+    43     -0.123348  10 C  py               42      0.120396  10 C  px        
 
- Vector   13  Occ=2.000000D+00  E=-3.702702D-01
-              MO Center= -4.3D-01, -2.8D-02,  1.3D-01, r^2= 3.9D+00
+ Vector   10  Occ=2.000000D+00  E=-4.442584D-01
+              MO Center=  2.0D-01, -1.6D-01,  1.1D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.260289   1 C  py                8      0.205723   1 C  py        
-    42      0.196970  10 C  px               21      0.190056   4 H  s         
-    22      0.178665   4 H  s         
+    27      0.192129   6 C  px                4      0.186163   1 C  py        
+    42     -0.179168  10 C  px               12     -0.177080   2 C  px        
+    23     -0.149886   5 H  s                51     -0.149931  12 H  s         
+    30      0.138942   6 C  s                43     -0.137680  10 C  py        
+     8      0.132395   1 C  py               46     -0.131684  10 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.641233D-01
-              MO Center=  4.9D-01, -2.2D-01,  3.1D-02, r^2= 3.0D+00
+ Vector   11  Occ=2.000000D+00  E=-4.362816D-01
+              MO Center= -4.1D-01,  3.0D-01, -3.5D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28     -0.271435   6 C  py               13      0.262816   2 C  py        
-    43     -0.237333  10 C  py               32     -0.219324   6 C  py        
-    17      0.165292   2 C  py                4     -0.160325   1 C  py        
-    36     -0.159324   8 H  s                37     -0.154384   8 H  s         
+    44      0.234676  10 C  pz               38     -0.169666   9 H  s         
+    48      0.168724  10 C  pz                5      0.158523   1 C  pz        
+    39     -0.150498   9 H  s                 4      0.145683   1 C  py        
+    21      0.129252   4 H  s                49      0.128414  11 H  s         
+    43      0.125412  10 C  py               22      0.117476   4 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.336274D-01
-              MO Center=  9.8D-03,  2.6D-01,  2.9D-02, r^2= 3.1D+00
+ Vector   12  Occ=2.000000D+00  E=-3.879232D-01
+              MO Center= -8.5D-01, -1.7D-02, -3.1D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.293767   2 C  px                3     -0.238649   1 C  px        
-    27     -0.230433   6 C  px               16      0.202933   2 C  px        
-     7     -0.192516   1 C  px               31     -0.182214   6 C  px        
-    42     -0.181740  10 C  px               50      0.158481  11 H  s         
-    46     -0.154402  10 C  px        
+     5      0.278247   1 C  pz                9      0.222257   1 C  pz        
+    19     -0.192951   3 H  s                44     -0.188790  10 C  pz        
+    20     -0.178280   3 H  s                21      0.151626   4 H  s         
+    48     -0.151149  10 C  pz               38      0.147843   9 H  s         
+    43     -0.147872  10 C  py               49     -0.140916  11 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.407199D-01
-              MO Center=  2.3D-02,  6.5D-01,  3.1D-02, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.703111D-01
+              MO Center= -3.1D-01, -5.6D-01,  2.8D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.375804  10 C  pz               44      0.348090  10 C  pz        
-    18      0.313449   2 C  pz               14      0.309056   2 C  pz        
+     4      0.209403   1 C  py               23     -0.196336   5 H  s         
+    27     -0.194743   6 C  px               24     -0.183716   5 H  s         
+     8      0.170394   1 C  py                3     -0.167294   1 C  px        
+    42      0.144920  10 C  px                5     -0.143356   1 C  pz        
+    36     -0.143332   8 H  s                37     -0.142646   8 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.556761D-02
-              MO Center= -1.3D-03,  5.6D-01,  3.1D-02, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.595685D-01
+              MO Center=  2.1D-01,  5.3D-01, -2.5D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.635112  10 C  pz               18      0.616310   2 C  pz        
-    14      0.373715   2 C  pz               20      0.338224   3 H  s         
-    44     -0.338662  10 C  pz               39      0.313769   9 H  s         
-    24     -0.199987   5 H  s                35     -0.183613   7 H  s         
+    42      0.270926  10 C  px               12     -0.231955   2 C  px        
+    46      0.225904  10 C  px               51      0.183314  12 H  s         
+    52      0.182392  12 H  s                 3      0.178169   1 C  px        
+    27      0.157662   6 C  px               16     -0.143937   2 C  px        
+    50     -0.143665  11 H  s                 7      0.137097   1 C  px        
 
- Vector   18  Occ=0.000000D+00  E= 1.191456D-01
-              MO Center=  1.5D-02, -3.7D-01,  7.3D-03, r^2= 6.2D+00
+ Vector   15  Occ=2.000000D+00  E=-3.332742D-01
+              MO Center=  3.0D-01, -2.0D-01,  1.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.261338   1 C  s                30      1.203967   6 C  s         
-    24     -0.677789   5 H  s                37     -0.673904   8 H  s         
-    22     -0.657188   4 H  s                45      0.644470  10 C  s         
-    35     -0.639323   7 H  s                20     -0.617780   3 H  s         
-    39     -0.608581   9 H  s                52     -0.557551  12 H  s         
+    13      0.254333   2 C  py               43     -0.216929  10 C  py        
+    17      0.176334   2 C  py                3     -0.172748   1 C  px        
+    44      0.171575  10 C  pz               35      0.165750   7 H  s         
+    47     -0.166335  10 C  py                4     -0.158695   1 C  py        
+    28     -0.153693   6 C  py               34      0.149647   7 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.584695D-01
-              MO Center=  2.7D-01, -3.4D-01,  5.9D-02, r^2= 5.7D+00
+ Vector   16  Occ=2.000000D+00  E=-2.407720D-01
+              MO Center=  6.0D-01, -3.8D-01,  3.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.883743   8 H  s                 8     -0.726770   1 C  py        
-    32     -0.724978   6 C  py               35     -0.706773   7 H  s         
-    22      0.698974   4 H  s                24     -0.694295   5 H  s         
-    52      0.618081  12 H  s                39     -0.604304   9 H  s         
-    20     -0.515271   3 H  s                45     -0.449290  10 C  s         
+    33      0.328856   6 C  pz               29      0.302745   6 C  pz        
+    18      0.282315   2 C  pz               14      0.273038   2 C  pz        
+    32      0.185247   6 C  py               28      0.174493   6 C  py        
+    13      0.136218   2 C  py               17      0.135593   2 C  py        
+    39      0.133086   9 H  s                20      0.127603   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.681896D-01
-              MO Center= -3.0D-01,  7.1D-01,  8.7D-02, r^2= 5.1D+00
+ Vector   17  Occ=0.000000D+00  E= 3.757387D-02
+              MO Center=  5.1D-01, -3.7D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.074530  11 H  s                52     -0.848948  12 H  s         
-    46      0.822843  10 C  px               22      0.687187   4 H  s         
-     7      0.638949   1 C  px               31      0.476657   6 C  px        
-     6      0.459510   1 C  s                30     -0.454074   6 C  s         
-    24     -0.439771   5 H  s                35      0.399365   7 H  s         
+    33     -0.550757   6 C  pz               18      0.537132   2 C  pz        
+    20      0.340965   3 H  s                14      0.326769   2 C  pz        
+    32     -0.321082   6 C  py               17      0.297716   2 C  py        
+    29     -0.289631   6 C  pz               39      0.290539   9 H  s         
+    22     -0.212225   4 H  s                50     -0.200417  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.842590D-01
-              MO Center= -3.2D-01, -7.5D-01, -7.3D-02, r^2= 6.0D+00
+ Vector   18  Occ=0.000000D+00  E= 1.181117D-01
+              MO Center= -2.3D-01,  6.5D-02, -1.5D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.780407   1 C  s                30     -1.480580   6 C  s         
-    22     -0.930302   4 H  s                20     -0.905400   3 H  s         
-    35      0.771614   7 H  s                39      0.739230   9 H  s         
-    24     -0.616589   5 H  s                37      0.613939   8 H  s         
-     7     -0.338763   1 C  px               52      0.329168  12 H  s         
+     6      1.239344   1 C  s                45      1.220254  10 C  s         
+    22     -0.666511   4 H  s                39     -0.654487   9 H  s         
+    52     -0.644780  12 H  s                50     -0.641526  11 H  s         
+    24     -0.637032   5 H  s                30      0.639489   6 C  s         
+    20     -0.629167   3 H  s                37     -0.534577   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.875340D-01
-              MO Center=  2.2D-01,  1.4D-01, -2.4D-01, r^2= 5.9D+00
+ Vector   19  Occ=0.000000D+00  E= 1.553524D-01
+              MO Center= -3.0D-02,  1.9D-01, -1.2D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.224130  10 C  s                30     -0.965811   6 C  s         
-    39      0.940587   9 H  s                52     -0.783221  12 H  s         
-    50     -0.763742  11 H  s                33      0.676943   6 C  pz        
-    24     -0.667305   5 H  s                37      0.623189   8 H  s         
-     9      0.566046   1 C  pz               20      0.507909   3 H  s         
+    52      0.862063  12 H  s                46     -0.798605  10 C  px        
+    24      0.779291   5 H  s                50     -0.677724  11 H  s         
+    39     -0.657892   9 H  s                22     -0.591971   4 H  s         
+    37      0.566607   8 H  s                 8      0.479373   1 C  py        
+    20     -0.474730   3 H  s                30     -0.445068   6 C  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.016420D-01
-              MO Center= -4.0D-01, -6.7D-02,  1.2D-01, r^2= 5.8D+00
+ Vector   20  Occ=0.000000D+00  E= 1.684557D-01
+              MO Center=  5.2D-01, -5.6D-01,  4.5D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.261542  10 C  s                 9     -0.927876   1 C  pz        
-    20     -0.894201   3 H  s                24      0.852830   5 H  s         
-    50     -0.789553  11 H  s                52     -0.631618  12 H  s         
-    30     -0.606526   6 C  s                35      0.556716   7 H  s         
-    33     -0.534130   6 C  pz               22      0.492391   4 H  s         
+    35      1.028873   7 H  s                37     -0.911727   8 H  s         
+    24      0.709628   5 H  s                32      0.680313   6 C  py        
+     8      0.612204   1 C  py               52     -0.472334  12 H  s         
+    22     -0.407911   4 H  s                50      0.396020  11 H  s         
+    46      0.385793  10 C  px                6      0.383103   1 C  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.067231D-01
-              MO Center=  2.8D-01, -1.1D+00, -1.1D-01, r^2= 4.5D+00
+ Vector   21  Occ=0.000000D+00  E= 1.833504D-01
+              MO Center= -7.2D-01,  8.9D-02, -3.0D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35     -1.111129   7 H  s                39      1.082074   9 H  s         
-    33      1.047673   6 C  pz               20     -0.894126   3 H  s         
-     9     -0.788298   1 C  pz               24      0.762941   5 H  s         
-    30      0.330738   6 C  s                37     -0.328806   8 H  s         
-    45     -0.293485  10 C  s                50      0.270649  11 H  s         
+     6      1.780953   1 C  s                45     -1.542156  10 C  s         
+    20     -0.846899   3 H  s                22     -0.847965   4 H  s         
+    39      0.790478   9 H  s                24     -0.753595   5 H  s         
+    50      0.709630  11 H  s                52      0.697383  12 H  s         
+     7     -0.304915   1 C  px               47     -0.232407  10 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.351440D-01
-              MO Center=  1.1D-01,  1.4D-01,  1.2D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.902608D-01
+              MO Center=  7.5D-02, -8.0D-02, -2.1D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37     -1.053412   8 H  s                22      1.000933   4 H  s         
-    32      0.929675   6 C  py                8     -0.800140   1 C  py        
-    50     -0.754746  11 H  s                52      0.725022  12 H  s         
-    24     -0.654190   5 H  s                46     -0.632979  10 C  px        
-    35      0.601781   7 H  s                30      0.497247   6 C  s         
+    30      1.100852   6 C  s                39      0.888975   9 H  s         
+    37     -0.721875   8 H  s                20      0.681329   3 H  s         
+    50     -0.677709  11 H  s                35     -0.657141   7 H  s         
+    22     -0.650814   4 H  s                45     -0.597051  10 C  s         
+    48      0.596205  10 C  pz                8      0.522805   1 C  py        
 
- Vector   26  Occ=0.000000D+00  E= 2.530794D-01
-              MO Center= -8.2D-02, -3.4D-01,  6.3D-03, r^2= 3.6D+00
+ Vector   23  Occ=0.000000D+00  E= 1.996441D-01
+              MO Center=  2.3D-01, -2.1D-01,  2.9D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.853975   2 C  s                 6     -1.132780   1 C  s         
-    31      1.051812   6 C  px               30     -1.041437   6 C  s         
-     7     -0.980822   1 C  px               45     -0.735985  10 C  s         
-    17     -0.697451   2 C  py                8     -0.558215   1 C  py        
-    47      0.380656  10 C  py               37     -0.298313   8 H  s         
+    30      1.445360   6 C  s                35     -0.886621   7 H  s         
+    45     -0.797323  10 C  s                37     -0.781035   8 H  s         
+    22      0.722800   4 H  s                 9     -0.674128   1 C  pz        
+    20     -0.644999   3 H  s                52      0.639478  12 H  s         
+    50      0.620926  11 H  s                 6     -0.531122   1 C  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.457488D-01
-              MO Center=  7.9D-02,  2.2D-01,  9.5D-03, r^2= 4.8D+00
+ Vector   24  Occ=0.000000D+00  E= 2.076276D-01
+              MO Center= -8.2D-01,  2.9D-01, -5.4D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.332975   2 C  px               46     -1.472735  10 C  px        
-    30     -1.148150   6 C  s                52      1.146943  12 H  s         
-     6      1.094149   1 C  s                50     -1.075622  11 H  s         
-    32     -0.983256   6 C  py               31      0.954866   6 C  px        
-     8      0.947475   1 C  py                7      0.925604   1 C  px        
+    20      1.066841   3 H  s                39     -1.025621   9 H  s         
+    50      1.001171  11 H  s                22     -0.843185   4 H  s         
+     9      0.837767   1 C  pz               48     -0.804364  10 C  pz        
+    47     -0.524626  10 C  py                8      0.329828   1 C  py        
+    45     -0.269656  10 C  s                52      0.258541  12 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.303902D-01
-              MO Center=  4.4D-02,  1.2D+00,  2.5D-02, r^2= 3.4D+00
+ Vector   25  Occ=0.000000D+00  E= 2.354143D-01
+              MO Center=  2.1D-01, -1.9D-01,  2.4D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.098761   2 C  py               45     -2.907466  10 C  s         
-    47      2.848768  10 C  py               15      2.305081   2 C  s         
-     7      0.885570   1 C  px               31     -0.861612   6 C  px        
-    37      0.627755   8 H  s                22      0.603243   4 H  s         
-     6      0.506606   1 C  s                50     -0.421749  11 H  s         
+    24      1.067801   5 H  s                52     -1.010505  12 H  s         
+    35     -0.822229   7 H  s                46      0.817853  10 C  px        
+    37      0.687666   8 H  s                 8      0.679218   1 C  py        
+    22     -0.606525   4 H  s                45      0.583558  10 C  s         
+    50      0.569517  11 H  s                32     -0.478801   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.506751D-01
-              MO Center= -6.5D-02, -5.0D-01,  3.1D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.552659D-01
+              MO Center= -2.5D-01, -4.0D-02, -9.7D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.582806   6 C  px                8      0.509020   1 C  py        
-    27     -0.464177   6 C  px                7     -0.451149   1 C  px        
-     3      0.395753   1 C  px               21     -0.373306   4 H  s         
-    43      0.363363  10 C  py               36     -0.349470   8 H  s         
-     4     -0.327922   1 C  py               32      0.310671   6 C  py        
+    15      2.864980   2 C  s                 6     -1.107592   1 C  s         
+    45     -1.080476  10 C  s                 7     -0.999866   1 C  px        
+    47      0.976830  10 C  py               30     -0.734556   6 C  s         
+    16     -0.607661   2 C  px                8     -0.531769   1 C  py        
+    46      0.370065  10 C  px               48     -0.371816  10 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.451731D-01
+              MO Center=  3.0D-01, -1.4D-01,  1.0D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.785247   2 C  py               16      1.353762   2 C  px        
+     7      1.273573   1 C  px               32     -1.214371   6 C  py        
+    45     -1.213525  10 C  s                37      1.152567   8 H  s         
+    47      1.137861  10 C  py                6      1.121917   1 C  s         
+    35     -1.096894   7 H  s                18     -0.769811   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.331223D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.923061   6 C  s                16     -2.588866   2 C  px        
+    31     -2.433126   6 C  px               15     -2.326708   2 C  s         
+    17      1.275538   2 C  py               32      1.166723   6 C  py        
+    18     -1.153841   2 C  pz               33     -0.984546   6 C  pz        
+     8     -0.851703   1 C  py               46      0.816336  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.503905D-01
+              MO Center= -4.0D-01,  9.5D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.587588  10 C  px                8      0.571049   1 C  py        
+    42      0.460839  10 C  px                4     -0.452836   1 C  py        
+     9     -0.370386   1 C  pz               23      0.365266   5 H  s         
+    51      0.355156  12 H  s                47     -0.349016  10 C  py        
+    15     -0.307627   2 C  s                27     -0.301785   6 C  px        
+
+ Vector   30  Occ=0.000000D+00  E= 6.898713D-01
+              MO Center= -3.7D-01, -5.7D-01,  1.7D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.073818   1 C  px                3     -0.705377   1 C  px        
+    16      0.641575   2 C  px               32     -0.559228   6 C  py        
+    46     -0.447028  10 C  px               31     -0.410436   6 C  px        
+     6      0.361747   1 C  s                48     -0.350534  10 C  pz        
+    27      0.322445   6 C  px               15     -0.303785   2 C  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.052431D-01
+              MO Center=  4.1D-01, -5.1D-02,  4.3D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.825988  10 C  py               29     -0.605506   6 C  pz        
+     9      0.570671   1 C  pz               33      0.554388   6 C  pz        
+    43     -0.448903  10 C  py               14     -0.385835   2 C  pz        
+    17      0.383950   2 C  py               16     -0.315210   2 C  px        
+    49     -0.283078  11 H  s                 5     -0.274637   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.177118D-01
+              MO Center=  1.8D-01,  2.2D-01, -3.7D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.704100   2 C  px               47     -0.699149  10 C  py        
+    48      0.652862  10 C  pz                8      0.609199   1 C  py        
+    15     -0.574442   2 C  s                43      0.504327  10 C  py        
+     7      0.488972   1 C  px               44     -0.483087  10 C  pz        
+    30     -0.434287   6 C  s                18      0.414766   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.675228D-01
+              MO Center= -2.9D-01,  1.5D-01, -9.5D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.924976  10 C  pz                9     -0.738716   1 C  pz        
+    47      0.611936  10 C  py               44     -0.583812  10 C  pz        
+     8     -0.579984   1 C  py                5      0.456646   1 C  pz        
+    19     -0.342127   3 H  s                38      0.340849   9 H  s         
+     4      0.318478   1 C  py               21      0.310760   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.157450D-01
+              MO Center=  5.9D-01, -2.4D-01,  3.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.686189   6 C  pz               29     -0.606006   6 C  pz        
+    17     -0.576030   2 C  py               32      0.540328   6 C  py        
+    16      0.528364   2 C  px               30     -0.506501   6 C  s         
+    28     -0.479812   6 C  py               48     -0.458966  10 C  pz        
+     9     -0.324486   1 C  pz               14      0.323281   2 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.426525D-01
+              MO Center=  3.9D-01, -7.0D-02,  1.6D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.821085   2 C  px               17      0.747679   2 C  py        
+    13     -0.643429   2 C  py               47      0.627933  10 C  py        
+    30     -0.557346   6 C  s                 8      0.514693   1 C  py        
+    34      0.475508   7 H  s                48     -0.448788  10 C  pz        
+     9     -0.400723   1 C  pz               51     -0.377330  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.522601D-01
+              MO Center=  9.0D-01, -4.6D-01,  4.7D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.647553   1 C  px               36     -0.644299   8 H  s         
+    12     -0.589904   2 C  px               31      0.488008   6 C  px        
+    17      0.473898   2 C  py               16      0.468539   2 C  px        
+    30      0.454546   6 C  s                34     -0.432359   7 H  s         
+    27     -0.408518   6 C  px               46      0.343202  10 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.817786D-01
+              MO Center= -9.9D-02, -3.3D-01,  2.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.543848   2 C  pz                9     -1.011434   1 C  pz        
+    16      1.000066   2 C  px               30     -0.946264   6 C  s         
+    45      0.741605  10 C  s                46     -0.703153  10 C  px        
+    14     -0.630110   2 C  pz                6      0.570040   1 C  s         
+    17     -0.544640   2 C  py                7     -0.491259   1 C  px        
+
+ Vector   38  Occ=0.000000D+00  E= 9.327163D-01
+              MO Center= -1.8D-01, -3.0D-02, -7.7D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.197218   1 C  py               16      1.175301   2 C  px        
+    17     -1.100798   2 C  py               48      0.997821  10 C  pz        
+    30     -0.879602   6 C  s                46     -0.821735  10 C  px        
+     9      0.725146   1 C  pz               47      0.717824  10 C  py        
+    22     -0.709408   4 H  s                50     -0.703323  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.760832D-01
+              MO Center= -6.5D-01,  1.4D-02, -3.0D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.910111   2 C  px               30     -0.810558   6 C  s         
+    18      0.693854   2 C  pz               20     -0.558168   3 H  s         
+     9     -0.549709   1 C  pz               19      0.534939   3 H  s         
+     8      0.521710   1 C  py               17     -0.499245   2 C  py        
+    38      0.482719   9 H  s                21      0.474833   4 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.933014D-01
+              MO Center=  1.9D-01,  9.1D-02, -7.6D-02, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.430525  10 C  px               17     -1.016374   2 C  py        
+    16     -0.932874   2 C  px               52     -0.898944  12 H  s         
+     6     -0.783374   1 C  s                 9     -0.770081   1 C  pz        
+     8      0.760550   1 C  py               24      0.700998   5 H  s         
+    37     -0.696507   8 H  s                42     -0.685442  10 C  px        
+
+ Vector   41  Occ=0.000000D+00  E= 1.042067D+00
+              MO Center= -6.2D-01, -4.1D-02, -2.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.830400   3 H  s                18      0.698390   2 C  pz        
+    19     -0.637012   3 H  s                50     -0.531211  11 H  s         
+    39      0.524522   9 H  s                37     -0.520317   8 H  s         
+    21      0.516405   4 H  s                22     -0.485488   4 H  s         
+    49      0.486836  11 H  s                31      0.478992   6 C  px        
+
+ Vector   42  Occ=0.000000D+00  E= 1.055989D+00
+              MO Center=  6.5D-01, -4.7D-01,  4.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.386551   6 C  py               35      1.230999   7 H  s         
+    37     -1.230012   8 H  s                31      0.890576   6 C  px        
+    46     -0.791479  10 C  px               22      0.760547   4 H  s         
+    28     -0.684181   6 C  py                8     -0.596524   1 C  py        
+    52      0.550436  12 H  s                33     -0.547202   6 C  pz        
+
+ Vector   43  Occ=0.000000D+00  E= 1.084111D+00
+              MO Center= -4.9D-01,  3.6D-01, -7.7D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.132074   9 H  s                20     -0.907946   3 H  s         
+    50     -0.747515  11 H  s                38     -0.742457   9 H  s         
+    22      0.685459   4 H  s                19      0.542690   3 H  s         
+    48      0.489922  10 C  pz                9     -0.453614   1 C  pz        
+    49      0.437167  11 H  s                44     -0.423134  10 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.088073D+00
+              MO Center= -4.4D-01, -2.1D-01,  1.9D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.817895   5 H  s                24     -0.619156   5 H  s         
+    32     -0.590440   6 C  py               51     -0.577166  12 H  s         
+    46      0.509038  10 C  px               31     -0.491027   6 C  px        
+    49      0.479142  11 H  s                21     -0.472164   4 H  s         
+    22      0.457946   4 H  s                50     -0.425361  11 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.115812D+00
+              MO Center=  1.1D-01, -2.0D-01,  1.3D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      1.028398   5 H  s                51     -0.749543  12 H  s         
+    52      0.743920  12 H  s                23     -0.719276   5 H  s         
+    35     -0.617542   7 H  s                30      0.549805   6 C  s         
+    37     -0.521693   8 H  s                 6     -0.503962   1 C  s         
+    31      0.491928   6 C  px               16     -0.378223   2 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.146985D+00
+              MO Center= -1.1D-01,  4.9D-01, -3.7D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      1.031222  10 C  py               52     -0.963079  12 H  s         
+    17      0.714435   2 C  py               16     -0.628192   2 C  px        
+     6     -0.614051   1 C  s                46      0.595771  10 C  px        
+    50     -0.597149  11 H  s                24      0.591805   5 H  s         
+    31     -0.573784   6 C  px               38      0.529386   9 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.164020D+00
+              MO Center= -7.2D-03, -2.9D-01,  2.1D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.606885   2 C  px               30     -1.580626   6 C  s         
+    31      1.372531   6 C  px               17     -1.277939   2 C  py        
+    18      1.136644   2 C  pz               45      0.863011  10 C  s         
+     8      0.781762   1 C  py               35     -0.720719   7 H  s         
+    15      0.636786   2 C  s                12     -0.633143   2 C  px        
+
+ Vector   48  Occ=0.000000D+00  E= 1.429047D+00
+              MO Center=  5.0D-01, -3.4D-01,  2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.334335   6 C  s                26     -1.262460   6 C  s         
+    11     -0.926869   2 C  s                15      0.880146   2 C  s         
+    16     -0.847492   2 C  px               37     -0.627445   8 H  s         
+    35     -0.600159   7 H  s                 2     -0.549211   1 C  s         
+    45      0.544091  10 C  s                41     -0.528152  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.516742D+00
+              MO Center=  6.6D-01, -4.5D-01,  3.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.084510   2 C  py               32     -2.265960   6 C  py        
+    16      2.243499   2 C  px               45     -1.601143  10 C  s         
+    31     -1.444703   6 C  px               18     -1.344977   2 C  pz        
+     6      1.303371   1 C  s                33      1.043642   6 C  pz        
+     7      0.823471   1 C  px               35     -0.823028   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.752948D+00
+              MO Center=  4.3D-01, -2.5D-01,  1.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.624266   6 C  s                 6     -2.195107   1 C  s         
+    16     -1.828225   2 C  px               45     -1.766024  10 C  s         
+    15     -1.640369   2 C  s                26     -1.283279   6 C  s         
+     2      0.985539   1 C  s                41      0.971861  10 C  s         
+    31     -0.828606   6 C  px               32      0.734607   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.903984D+00
+              MO Center=  1.4D-01, -6.5D-03,  3.8D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.101853   2 C  s                45     -2.936704  10 C  s         
+    30     -2.388415   6 C  s                 6     -2.249024   1 C  s         
+    11     -1.651768   2 C  s                41      1.039416  10 C  s         
+     2      0.784184   1 C  s                31      0.645825   6 C  px        
+    47      0.563783  10 C  py                7     -0.546934   1 C  px        
+
+ Vector   52  Occ=0.000000D+00  E= 2.044279D+00
+              MO Center= -5.8D-01,  7.9D-02, -1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.260628   1 C  s                45     -3.843340  10 C  s         
+    17      2.179887   2 C  py               16      1.652810   2 C  px        
+     2     -1.555571   1 C  s                41      1.439343  10 C  s         
+    18     -0.872180   2 C  pz                7      0.797563   1 C  px        
+    32     -0.793592   6 C  py               47      0.761258  10 C  py        
 
 
  center of mass
  --------------
- x =  -0.01186080 y =   0.05234295 z =   0.05603139
+ x =   0.16353448 y =  -0.24008718 z =   0.11498952
 
  moments of inertia (a.u.)
  ------------------
-         200.506339654608          -4.052350189944          18.679293227920
-          -4.052350189944         213.806343818665           0.104423395645
-          18.679293227920           0.104423395645         387.782536928231
+         209.206052151771         -23.149874728474         -22.070732772467
+         -23.149874728474         248.596156643021          74.737229810182
+         -22.070732772467          74.737229810182         340.147341930629
 
      Multipole analysis of the density
      ---------------------------------
@@ -134131,19 +229755,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.023150      0.201932      0.201932     -0.427014
-     1   0 1 0     -0.202635     -0.210078     -0.210078      0.217521
-     1   0 0 1     -0.079363     -0.750480     -0.750480      1.421598
+     1   1 0 0     -0.159968     -2.139265     -2.139265      4.118562
+     1   0 1 0      0.045855      3.655222      3.655222     -7.264589
+     1   0 0 1     -0.112436     -1.511154     -1.511154      2.909872
 
-     2   2 0 0    -18.853214    -75.186666    -75.186666    131.520119
-     2   1 1 0      0.057274     -1.240496     -1.240496      2.538266
-     2   1 0 1     -0.165542      5.863089      5.863089    -11.891719
-     2   0 2 0    -19.202083    -69.934800    -69.934800    120.667517
-     2   0 1 1     -0.169301      0.062149      0.062149     -0.293598
-     2   0 0 2    -20.855775    -16.669712    -16.669712     12.483648
+     2   2 0 0    -19.127301    -71.372303    -71.372303    123.617305
+     2   1 1 0      0.370303     -7.139282     -7.139282     14.648867
+     2   1 0 1      0.057289     -6.723361     -6.723361     13.504010
+     2   0 2 0    -19.448409    -60.084496    -60.084496    100.720583
+     2   0 1 1     -0.564994     23.512681     23.512681    -47.590357
+     2   0 0 2    -20.493847    -30.857731    -30.857731     41.221615
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -134164,28 +229849,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.452714  -1.241806   0.276979    0.000483  -0.001115  -0.000431
-   2 C      -0.015572   0.258707   0.168508    0.000113  -0.000171   0.002391
-   3 H      -2.754346  -2.225363  -1.530574   -0.000384  -0.000808  -0.000351
-   4 H      -4.075512  -0.016832   0.626679    0.001598  -0.000271  -0.000763
-   5 H      -2.368226  -2.705990   1.742531    0.000140  -0.001295  -0.001336
-   6 C       2.322799  -1.330473  -0.194894   -0.000212   0.000842   0.001584
-   7 H       2.440002  -2.878308   1.173243    0.000626   0.001064   0.000118
-   8 H       4.058102  -0.213728  -0.092970    0.000333  -0.000679   0.000251
-   9 H       2.149447  -2.123199  -2.096029   -0.006036   0.006943   0.002165
-  10 C       0.106080   2.769685   0.036410    0.000882  -0.000667  -0.000714
-  11 H      -1.562504   3.954352   0.110452    0.000562  -0.001256  -0.000790
-  12 H       1.922464   3.689914  -0.233753    0.001897  -0.002588  -0.002123
+   1 C      -2.260720  -1.552646   0.366599   -0.000241   0.000763  -0.002154
+   2 C       0.304977  -0.286478   0.279611   -0.000801   0.001389  -0.001140
+   3 H      -2.892617  -2.085896  -1.544378   -0.002150  -0.001122  -0.001077
+   4 H      -3.692020  -0.265412   1.135358    0.000113   0.000160  -0.001275
+   5 H      -2.190065  -3.258260   1.523061    0.001601   0.001785  -0.001325
+   6 C       2.419504  -1.318345   1.158130   -0.000293   0.000309  -0.005615
+   7 H       2.400264  -3.087500   2.176276   -0.002395   0.004187  -0.000587
+   8 H       4.217354  -0.360723   0.912183   -0.000998   0.001822  -0.002446
+   9 H       0.025892   1.454374  -3.141908    0.005442  -0.015198   0.006654
+  10 C       0.379064   2.126322  -1.214060   -0.000877   0.001733   0.001994
+  11 H      -1.039741   3.486566  -0.538715    0.001243   0.002781   0.007107
+  12 H       2.232546   3.039151  -1.153689   -0.000643   0.001391  -0.000133
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     2
- neb: final energy  -156.37090903036551     
+ neb: final energy  -156.36920422151192     
  neb: running bead                     3
 
                                  NWChem DFT Module
@@ -134195,6 +229880,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -134211,9 +229906,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -134242,7 +229937,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -134254,315 +229949,569 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    950.7
-   Time prior to 1st pass:    950.7
+   Time after variat. SCF:    149.8
+   Time prior to 1st pass:    149.8
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214184
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.929D+05 #integrals = 8.787D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1142228
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3609463344 -2.76D+02  1.00D-04  2.45D-05   951.4
- d= 0,ls=0.0,diis     2   -156.3609523844 -6.05D-06  1.65D-05  2.32D-07   951.7
- d= 0,ls=0.0,diis     3   -156.3609524330 -4.87D-08  6.03D-06  1.45D-07   952.0
- d= 0,ls=0.0,diis     4   -156.3609524506 -1.75D-08  1.94D-06  9.81D-09   952.3
- d= 0,ls=0.0,diis     5   -156.3609524515 -9.69D-10  7.89D-07  2.81D-09   952.6
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3609524519 -3.69D-10  1.14D-07  2.25D-11   952.9
- d= 0,ls=0.0,diis     7   -156.3609524519 -4.04D-12  2.26D-08  3.32D-13   953.2
+ d= 0,ls=0.0,diis     1   -156.3711527557 -2.76D+02  2.75D-05  1.50D-06   149.8
+ d= 0,ls=0.0,diis     2   -156.3711530598 -3.04D-07  7.54D-06  6.18D-08   149.9
 
 
-         Total DFT energy =     -156.360952451909
-      One electron energy =     -446.188014954508
-           Coulomb energy =      194.370298764919
-    Exchange-Corr. energy =      -24.603252128374
- Nuclear repulsion energy =      120.060015866055
+         Total DFT energy =     -156.371153059807
+      One electron energy =     -445.413964110967
+           Coulomb energy =      193.979550606864
+    Exchange-Corr. energy =      -24.599321971266
+ Nuclear repulsion energy =      119.662582415562
 
- Numeric. integr. density =       31.999979492953
+ Numeric. integr. density =       31.999991105651
 
-     Total iterative time =      2.5s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009807D+01
-              MO Center=  5.0D-02,  1.5D+00,  1.7D-02, r^2= 3.1D-02
+ Vector    1  Occ=2.000000D+00  E=-1.012786D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.4D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985203  10 C  s         
+    10      0.985422   2 C  s                11      0.110136   2 C  s         
+    15     -0.095793   2 C  s                30      0.033396   6 C  s         
+     1     -0.025037   1 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.093931D-01
-              MO Center=  5.3D-02,  5.1D-02,  4.3D-02, r^2= 1.7D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011368D+01
+              MO Center= -1.2D+00, -8.0D-01,  1.9D-01, r^2= 9.7D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.341350   2 C  s                30      0.252292   6 C  s         
-     6      0.222030   1 C  s                45      0.184405  10 C  s         
-    11      0.168275   2 C  s                10     -0.162142   2 C  s         
+     1      0.980878   1 C  s                 2      0.112202   1 C  s         
+    40     -0.101478  10 C  s                 6     -0.095107   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.919103D-01
-              MO Center= -5.0D-01, -5.4D-01,  7.9D-02, r^2= 2.6D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011110D+01
+              MO Center=  1.9D-01,  1.1D+00, -6.4D-01, r^2= 9.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.536143   1 C  s                30     -0.354321   6 C  s         
-     1     -0.175755   1 C  s                 2      0.166352   1 C  s         
+    40      0.980784  10 C  s                41      0.111802  10 C  s         
+     1      0.100198   1 C  s                45     -0.093250  10 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.769795D-01
-              MO Center=  3.5D-01,  3.8D-01,  2.1D-04, r^2= 2.6D+00
+ Vector    4  Occ=2.000000D+00  E=-1.009994D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.2D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.413526  10 C  s                30      0.400449   6 C  s         
-    13     -0.193934   2 C  py               41     -0.169239  10 C  s         
-    40      0.161726  10 C  s         
+    25      0.985130   6 C  s                26      0.106538   6 C  s         
+    30     -0.081403   6 C  s                15      0.025532   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.173983D-01
-              MO Center=  3.8D-02,  4.3D-01,  4.1D-02, r^2= 3.5D+00
+ Vector    5  Occ=2.000000D+00  E=-8.054857D-01
+              MO Center=  1.2D-01, -1.2D-01,  5.7D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.477002   2 C  s                45     -0.285425  10 C  s         
-    43     -0.203994  10 C  py               30     -0.202234   6 C  s         
-     6     -0.186606   1 C  s         
+    15      0.332605   2 C  s                45      0.244804  10 C  s         
+     6      0.232992   1 C  s                30      0.196185   6 C  s         
+    11      0.171333   2 C  s                10     -0.162312   2 C  s         
+    26      0.112536   6 C  s                40     -0.102541  10 C  s         
+    25     -0.101889   6 C  s                41      0.101682  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.528327D-01
-              MO Center=  4.5D-02,  3.4D-01,  6.5D-02, r^2= 3.3D+00
+ Vector    6  Occ=2.000000D+00  E=-6.907420D-01
+              MO Center= -5.5D-01, -6.3D-02, -1.2D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.252695  10 C  px               12      0.191099   2 C  px        
-    28      0.186760   6 C  py               46      0.162944  10 C  px        
-    49     -0.158372  11 H  s         
+     6      0.502992   1 C  s                45     -0.415630  10 C  s         
+     1     -0.164614   1 C  s                 2      0.155654   1 C  s         
+    40      0.135654  10 C  s                41     -0.127519  10 C  s         
+    13     -0.100487   2 C  py               23      0.099994   5 H  s         
+    12     -0.098412   2 C  px               19      0.093118   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.445209D-01
-              MO Center=  3.0D-03,  1.1D-01,  9.1D-02, r^2= 3.5D+00
+ Vector    7  Occ=2.000000D+00  E=-6.787002D-01
+              MO Center=  4.9D-01, -1.3D-01,  1.3D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.215106   2 C  py               27      0.209790   6 C  px        
-    43     -0.202232  10 C  py                3     -0.174640   1 C  px        
-    21      0.152624   4 H  s                36      0.151456   8 H  s         
+    30      0.415110   6 C  s                45     -0.349126  10 C  s         
+     6     -0.222713   1 C  s                26      0.172421   6 C  s         
+    25     -0.163826   6 C  s                12      0.152793   2 C  px        
+    40      0.113719  10 C  s                41     -0.108841  10 C  s         
+    34      0.096840   7 H  s                13     -0.094337   2 C  py        
 
- Vector   11  Occ=2.000000D+00  E=-4.358089D-01
-              MO Center=  7.6D-02, -5.3D-01, -6.4D-02, r^2= 2.9D+00
+ Vector    8  Occ=2.000000D+00  E=-5.188582D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.255157   6 C  pz                5      0.199607   1 C  pz        
-    33      0.181416   6 C  pz               38     -0.177392   9 H  s         
-    39     -0.159131   9 H  s         
+    15      0.468744   2 C  s                30     -0.281270   6 C  s         
+    45     -0.193846  10 C  s                 6     -0.186528   1 C  s         
+    27     -0.179067   6 C  px                3      0.144561   1 C  px        
+    43     -0.141576  10 C  py               11      0.138213   2 C  s         
+    10     -0.134466   2 C  s                36     -0.125297   8 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.877220D-01
-              MO Center= -4.7D-01, -7.9D-01, -1.2D-01, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.518777D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.5D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.306397   1 C  pz                9      0.244682   1 C  pz        
-    29     -0.217148   6 C  pz               19     -0.209711   3 H  s         
-    20     -0.196811   3 H  s                33     -0.174349   6 C  pz        
+    28      0.227995   6 C  py                3     -0.169296   1 C  px        
+    34     -0.159080   7 H  s                32      0.144932   6 C  py        
+    13      0.142975   2 C  py               12      0.137002   2 C  px        
+    36      0.132958   8 H  s                35     -0.127163   7 H  s         
+    42      0.127692  10 C  px               27      0.117092   6 C  px        
 
- Vector   13  Occ=2.000000D+00  E=-3.716975D-01
-              MO Center= -5.0D-01, -1.3D-02,  2.0D-01, r^2= 3.7D+00
+ Vector   10  Occ=2.000000D+00  E=-4.439627D-01
+              MO Center=  1.7D-01, -1.8D-01,  1.2D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.276020   1 C  py                8      0.217473   1 C  py        
-    42      0.202342  10 C  px               23     -0.172147   5 H  s         
-    21      0.170360   4 H  s                24     -0.168495   5 H  s         
-    22      0.157265   4 H  s                51      0.154594  12 H  s         
-    52      0.151948  12 H  s         
+    27      0.196633   6 C  px                4      0.193795   1 C  py        
+    42     -0.177680  10 C  px               12     -0.174364   2 C  px        
+    23     -0.153379   5 H  s                51     -0.147750  12 H  s         
+     8      0.138498   1 C  py               30      0.133537   6 C  s         
+    43     -0.132725  10 C  py               46     -0.130861  10 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.616310D-01
-              MO Center=  6.3D-01, -3.0D-01,  8.1D-02, r^2= 2.9D+00
+ Vector   11  Occ=2.000000D+00  E=-4.337063D-01
+              MO Center= -4.7D-01,  2.7D-01, -3.5D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.264667   6 C  py               13     -0.237958   2 C  py        
-    32      0.212912   6 C  py               43      0.209160  10 C  py        
-    36      0.183624   8 H  s                37      0.183715   8 H  s         
-    35     -0.159285   7 H  s                34     -0.150819   7 H  s         
+    44      0.224757  10 C  pz                5      0.181075   1 C  pz        
+    48      0.163594  10 C  pz               38     -0.161929   9 H  s         
+    39     -0.145621   9 H  s                 4      0.136698   1 C  py        
+    43      0.134430  10 C  py                9      0.132452   1 C  pz        
+    49      0.130146  11 H  s                21      0.128137   4 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.301797D-01
-              MO Center=  4.3D-02,  2.2D-01,  4.9D-02, r^2= 3.1D+00
+ Vector   12  Occ=2.000000D+00  E=-3.863492D-01
+              MO Center= -8.0D-01,  6.8D-02, -3.5D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.291742   2 C  px                3     -0.224360   1 C  px        
-    27     -0.219917   6 C  px               16      0.205758   2 C  px        
-     7     -0.184884   1 C  px               31     -0.173464   6 C  px        
-    42     -0.169810  10 C  px               50      0.163678  11 H  s         
+     5      0.266705   1 C  pz                9      0.213245   1 C  pz        
+    44     -0.203206  10 C  pz               19     -0.185620   3 H  s         
+    20     -0.170785   3 H  s                48     -0.162084  10 C  pz        
+    38      0.157901   9 H  s                43     -0.152425  10 C  py        
+    21      0.151355   4 H  s                49     -0.142919  11 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.371158D-01
-              MO Center=  2.6D-02,  6.8D-01,  5.0D-02, r^2= 2.1D+00
+ Vector   13  Occ=2.000000D+00  E=-3.699207D-01
+              MO Center= -2.7D-01, -4.9D-01,  2.5D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.371668  10 C  pz               44      0.345417  10 C  pz        
-    18      0.318925   2 C  pz               14      0.307325   2 C  pz        
+     4      0.209846   1 C  py               23     -0.195559   5 H  s         
+    24     -0.183798   5 H  s                27     -0.181410   6 C  px        
+     8      0.169733   1 C  py               42      0.165789  10 C  px        
+     3     -0.152611   1 C  px                5     -0.145424   1 C  pz        
+    36     -0.140739   8 H  s                37     -0.138187   8 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 3.289226D-02
-              MO Center= -3.8D-02,  5.6D-01,  5.0D-02, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.621912D-01
+              MO Center=  2.0D-01,  4.5D-01, -2.1D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.618056   2 C  pz               48     -0.619034  10 C  pz        
-    20      0.406592   3 H  s                14      0.371416   2 C  pz        
-    39      0.356452   9 H  s                44     -0.326509  10 C  pz        
-     6     -0.161255   1 C  s         
+    42      0.257827  10 C  px               12     -0.231872   2 C  px        
+    46      0.215498  10 C  px                3      0.179147   1 C  px        
+    51      0.169972  12 H  s                27      0.167057   6 C  px        
+    52      0.166071  12 H  s                16     -0.144648   2 C  px        
+    50     -0.143901  11 H  s                 7      0.137668   1 C  px        
 
- Vector   18  Occ=0.000000D+00  E= 1.173520D-01
-              MO Center=  5.4D-02, -4.4D-01,  9.4D-03, r^2= 6.0D+00
+ Vector   15  Occ=2.000000D+00  E=-3.337327D-01
+              MO Center=  2.9D-01, -2.1D-01,  1.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.244492   1 C  s                30      1.183030   6 C  s         
-    24     -0.734289   5 H  s                35     -0.662746   7 H  s         
-    39     -0.638639   9 H  s                37     -0.620482   8 H  s         
-    22     -0.606924   4 H  s                45      0.586377  10 C  s         
-    20     -0.577361   3 H  s                52     -0.561157  12 H  s         
+    13      0.245057   2 C  py               43     -0.216316  10 C  py        
+     3     -0.184127   1 C  px               17      0.169134   2 C  py        
+    47     -0.166808  10 C  py               35      0.160529   7 H  s         
+     4     -0.159430   1 C  py               44      0.158701  10 C  pz        
+    28     -0.150559   6 C  py               34      0.145711   7 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.591933D-01
-              MO Center=  4.4D-01, -2.3D-01,  1.2D-01, r^2= 5.5D+00
+ Vector   16  Occ=2.000000D+00  E=-2.410565D-01
+              MO Center=  6.0D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.947967   8 H  s                35     -0.723248   7 H  s         
-    22      0.710901   4 H  s                32     -0.706608   6 C  py        
-     8     -0.692311   1 C  py               52      0.686404  12 H  s         
-    24     -0.652445   5 H  s                39     -0.566457   9 H  s         
-    45     -0.493495  10 C  s                31     -0.486296   6 C  px        
+    33      0.330995   6 C  pz               29      0.304739   6 C  pz        
+    18      0.278162   2 C  pz               14      0.268938   2 C  pz        
+    32      0.181371   6 C  py               28      0.170278   6 C  py        
+    13      0.144161   2 C  py               17      0.141877   2 C  py        
+    39      0.132081   9 H  s                20      0.127883   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.693946D-01
-              MO Center= -3.7D-01,  6.7D-01,  1.1D-01, r^2= 5.1D+00
+ Vector   17  Occ=0.000000D+00  E= 3.666527D-02
+              MO Center=  5.2D-01, -3.5D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.162936  11 H  s                46      0.782710  10 C  px        
-    22      0.728524   4 H  s                52     -0.697992  12 H  s         
-     7      0.662165   1 C  px               35      0.505187   7 H  s         
-    31      0.407405   6 C  px               24     -0.383564   5 H  s         
-    33     -0.367188   6 C  pz               16      0.361319   2 C  px        
+    33     -0.553758   6 C  pz               18      0.528914   2 C  pz        
+    20      0.327166   3 H  s                14      0.324345   2 C  pz        
+    32     -0.313616   6 C  py               17      0.303939   2 C  py        
+    39      0.297332   9 H  s                29     -0.292326   6 C  pz        
+    22     -0.216150   4 H  s                50     -0.202189  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.789648D-01
-              MO Center= -1.3D-01,  7.3D-02, -2.3D-01, r^2= 5.7D+00
+ Vector   18  Occ=0.000000D+00  E= 1.187877D-01
+              MO Center= -2.2D-01,  5.0D-02, -1.3D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.046226  10 C  s                52     -0.889454  12 H  s         
-    20      0.802711   3 H  s                39      0.753051   9 H  s         
-    22      0.682834   4 H  s                 6     -0.646594   1 C  s         
-    33      0.613071   6 C  pz                9      0.590010   1 C  pz        
-    35     -0.581212   7 H  s                24     -0.533534   5 H  s         
+     6      1.248964   1 C  s                45      1.215674  10 C  s         
+    52     -0.666368  12 H  s                22     -0.662867   4 H  s         
+    24     -0.654717   5 H  s                30      0.646675   6 C  s         
+    50     -0.636712  11 H  s                20     -0.625650   3 H  s         
+    39     -0.628756   9 H  s                37     -0.543427   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.838047D-01
-              MO Center= -1.2D-01, -8.7D-01, -1.4D-01, r^2= 5.6D+00
+ Vector   19  Occ=0.000000D+00  E= 1.568509D-01
+              MO Center= -8.0D-02,  2.0D-01, -1.3D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.744718   1 C  s                30     -1.584060   6 C  s         
-    39      1.026283   9 H  s                24     -0.905861   5 H  s         
-    20     -0.779429   3 H  s                22     -0.667950   4 H  s         
-    37      0.665559   8 H  s                35      0.529691   7 H  s         
-    33      0.354029   6 C  pz               16      0.310518   2 C  px        
+    52      0.858710  12 H  s                46     -0.800143  10 C  px        
+    24      0.747353   5 H  s                50     -0.687165  11 H  s         
+    22     -0.649955   4 H  s                39     -0.640406   9 H  s         
+    37      0.571414   8 H  s                20     -0.517584   3 H  s         
+     8      0.483947   1 C  py               30     -0.439129   6 C  s         
 
- Vector   23  Occ=0.000000D+00  E= 2.039916D-01
-              MO Center=  8.0D-02,  2.1D-01,  9.6D-02, r^2= 6.0D+00
+ Vector   20  Occ=0.000000D+00  E= 1.679213D-01
+              MO Center=  5.1D-01, -5.6D-01,  4.4D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.388650  10 C  s                50     -0.922764  11 H  s         
-    30     -0.885953   6 C  s                37      0.707015   8 H  s         
-    35      0.700236   7 H  s                52     -0.698815  12 H  s         
-     9     -0.694622   1 C  pz               20     -0.658010   3 H  s         
-    33     -0.646016   6 C  pz               24      0.603968   5 H  s         
+    35      1.038272   7 H  s                37     -0.894322   8 H  s         
+    32      0.680738   6 C  py               24      0.676219   5 H  s         
+     8      0.587157   1 C  py               52     -0.445985  12 H  s         
+     6      0.437574   1 C  s                45     -0.423199  10 C  s         
+    22     -0.411548   4 H  s                50      0.404443  11 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.085315D-01
-              MO Center= -2.2D-01, -9.4D-01, -1.9D-01, r^2= 4.7D+00
+ Vector   21  Occ=0.000000D+00  E= 1.836161D-01
+              MO Center= -6.8D-01,  7.5D-02, -3.1D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.139474   3 H  s                 9      0.976022   1 C  pz        
-    39     -0.922099   9 H  s                35      0.878983   7 H  s         
-    33     -0.839100   6 C  pz               24     -0.683877   5 H  s         
-    22     -0.602434   4 H  s                37      0.467577   8 H  s         
-    30     -0.462245   6 C  s                15      0.336570   2 C  s         
+     6      1.751338   1 C  s                45     -1.570044  10 C  s         
+    20     -0.836775   3 H  s                24     -0.820057   5 H  s         
+    39      0.804418   9 H  s                22     -0.766307   4 H  s         
+    50      0.725647  11 H  s                52      0.702412  12 H  s         
+     7     -0.282008   1 C  px               47     -0.246431  10 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.333224D-01
-              MO Center=  1.6D-02,  5.8D-02,  2.5D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.900758D-01
+              MO Center=  2.8D-01, -1.7D-01, -1.3D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.951621   6 C  py               22      0.938365   4 H  s         
-    37     -0.922046   8 H  s                50     -0.852953  11 H  s         
-    24     -0.816445   5 H  s                35      0.805215   7 H  s         
-     8     -0.769863   1 C  py               46     -0.656366  10 C  px        
-    52      0.651625  12 H  s                15     -0.583470   2 C  s         
+    30      1.241324   6 C  s                39      0.846588   9 H  s         
+    37     -0.800329   8 H  s                35     -0.740265   7 H  s         
+    45     -0.711795  10 C  s                20      0.624950   3 H  s         
+    22     -0.596383   4 H  s                50     -0.563526  11 H  s         
+    48      0.530015  10 C  pz               52      0.529827  12 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.579244D-01
-              MO Center= -1.1D-01, -3.3D-01,  1.9D-02, r^2= 3.7D+00
+ Vector   23  Occ=0.000000D+00  E= 2.000231D-01
+              MO Center= -4.8D-02, -2.5D-01,  2.2D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.837130   2 C  s                 6     -1.142429   1 C  s         
-    31      1.103739   6 C  px               30     -1.032752   6 C  s         
-     7     -0.943577   1 C  px               45     -0.747593  10 C  s         
-    17     -0.680960   2 C  py                8     -0.653724   1 C  py        
-    37     -0.447411   8 H  s                47      0.404767  10 C  py        
+    30      1.317017   6 C  s                35     -0.820191   7 H  s         
+    22      0.806089   4 H  s                 9     -0.770973   1 C  pz        
+    20     -0.772655   3 H  s                37     -0.683771   8 H  s         
+    45     -0.669922  10 C  s                50      0.628688  11 H  s         
+    52      0.546127  12 H  s                48     -0.519671  10 C  pz        
 
- Vector   27  Occ=0.000000D+00  E= 3.443253D-01
-              MO Center=  1.4D-01,  2.4D-01,  1.6D-02, r^2= 4.8D+00
+ Vector   24  Occ=0.000000D+00  E= 2.065985D-01
+              MO Center= -7.7D-01,  4.0D-01, -5.5D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.286884   2 C  px               46     -1.453585  10 C  px        
-    30     -1.175031   6 C  s                52      1.179894  12 H  s         
-     6      1.045574   1 C  s                50     -1.042233  11 H  s         
-    31      0.997010   6 C  px                8      0.947624   1 C  py        
-    32     -0.940853   6 C  py                7      0.855336   1 C  px        
+    39     -1.048834   9 H  s                50      1.051475  11 H  s         
+    20      0.990307   3 H  s                22     -0.834950   4 H  s         
+    48     -0.823048  10 C  pz                9      0.772356   1 C  pz        
+    47     -0.560254  10 C  py                8      0.350866   1 C  py        
+    52      0.254642  12 H  s                45     -0.250692  10 C  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.177083D-01
-              MO Center=  3.8D-02,  1.2D+00,  3.6D-02, r^2= 3.3D+00
+ Vector   25  Occ=0.000000D+00  E= 2.353251D-01
+              MO Center=  2.3D-01, -1.3D-01,  1.9D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      3.079368   2 C  py               45     -2.947348  10 C  s         
-    47      2.765869  10 C  py               15      2.296779   2 C  s         
-     7      0.892014   1 C  px               31     -0.797491   6 C  px        
-    37      0.576593   8 H  s                 6      0.563842   1 C  s         
-    22      0.528720   4 H  s                48     -0.397098  10 C  pz        
+    24      1.040715   5 H  s                52     -1.039530  12 H  s         
+    46      0.835579  10 C  px               35     -0.781642   7 H  s         
+    37      0.713772   8 H  s                 8      0.670697   1 C  py        
+    22     -0.608981   4 H  s                50      0.558473  11 H  s         
+    45      0.522055  10 C  s                32     -0.476687   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.526329D-01
-              MO Center= -1.1D-01, -4.5D-01,  6.6D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.532662D-01
+              MO Center= -2.5D-01, -2.9D-02, -9.6D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.601920   6 C  px                8      0.582475   1 C  py        
-    27     -0.452799   6 C  px               43      0.384690  10 C  py        
-     7     -0.370820   1 C  px               21     -0.370378   4 H  s         
-     3      0.360065   1 C  px                4     -0.351081   1 C  py        
-    36     -0.334730   8 H  s                23      0.293223   5 H  s         
+    15      2.859778   2 C  s                 6     -1.117499   1 C  s         
+    45     -1.067828  10 C  s                 7     -0.990024   1 C  px        
+    47      0.951764  10 C  py               30     -0.728358   6 C  s         
+    16     -0.604110   2 C  px                8     -0.531855   1 C  py        
+    48     -0.411426  10 C  pz               18     -0.361633   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.453735D-01
+              MO Center=  2.9D-01, -1.5D-01,  1.1D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.789899   2 C  py               16      1.322828   2 C  px        
+     7      1.280911   1 C  px               32     -1.193428   6 C  py        
+    45     -1.176560  10 C  s                37      1.143385   8 H  s         
+    47      1.130580  10 C  py                6      1.114242   1 C  s         
+    35     -1.091186   7 H  s                18     -0.782858   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.330723D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.905871   6 C  s                16     -2.591126   2 C  px        
+    31     -2.419124   6 C  px               15     -2.321642   2 C  s         
+    17      1.244878   2 C  py               32      1.175001   6 C  py        
+    18     -1.166715   2 C  pz               33     -1.006304   6 C  pz        
+     8     -0.851720   1 C  py               46      0.815299  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.503015D-01
+              MO Center= -3.9D-01,  8.1D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.590405  10 C  px                8      0.564423   1 C  py        
+    42      0.457480  10 C  px                4     -0.447160   1 C  py        
+     9     -0.374682   1 C  pz               23      0.368345   5 H  s         
+    51      0.353878  12 H  s                47     -0.326357  10 C  py        
+    27     -0.310272   6 C  px               15     -0.288193   2 C  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.905689D-01
+              MO Center= -3.5D-01, -5.4D-01,  1.6D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.071338   1 C  px                3     -0.699287   1 C  px        
+    16      0.607662   2 C  px               32     -0.581994   6 C  py        
+    46     -0.454396  10 C  px               31     -0.409895   6 C  px        
+    48     -0.360426  10 C  pz                6      0.346603   1 C  s         
+    27      0.308791   6 C  px               34     -0.288636   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.028631D-01
+              MO Center=  3.9D-01, -4.6D-02,  3.2D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.805100  10 C  py               29     -0.596647   6 C  pz        
+     9      0.564865   1 C  pz               33      0.536092   6 C  pz        
+    43     -0.448042  10 C  py               14     -0.390274   2 C  pz        
+    17      0.366104   2 C  py               16     -0.340850   2 C  px        
+    49     -0.285064  11 H  s                 5     -0.266602   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.157786D-01
+              MO Center=  1.7D-01,  2.2D-01, -4.1D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.710285  10 C  py               16      0.702681   2 C  px        
+    48      0.670172  10 C  pz                8      0.605659   1 C  py        
+    15     -0.605463   2 C  s                43      0.503420  10 C  py        
+     7      0.493476   1 C  px               44     -0.478195  10 C  pz        
+    30     -0.431546   6 C  s                18      0.424269   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.677034D-01
+              MO Center= -3.4D-01,  1.3D-01, -8.9D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.912873  10 C  pz                9     -0.787972   1 C  pz        
+     8     -0.576588   1 C  py               44     -0.567934  10 C  pz        
+    47      0.563000  10 C  py                5      0.476520   1 C  pz        
+    19     -0.345982   3 H  s                38      0.340753   9 H  s         
+     4      0.330507   1 C  py               21      0.308726   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.139809D-01
+              MO Center=  6.4D-01, -2.9D-01,  3.5D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.746418   6 C  pz               29     -0.657745   6 C  pz        
+    32      0.518982   6 C  py               17     -0.499900   2 C  py        
+    28     -0.460174   6 C  py               16      0.431764   2 C  px        
+    48     -0.406247  10 C  pz               30     -0.386485   6 C  s         
+    14      0.336711   2 C  pz                9     -0.285554   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.425192D-01
+              MO Center=  3.2D-01, -1.4D-01,  1.5D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.850845   2 C  py               16      0.731846   2 C  px        
+    47      0.681645  10 C  py               13     -0.642711   2 C  py        
+     8      0.511388   1 C  py               48     -0.500713  10 C  pz        
+    34      0.483203   7 H  s                 7      0.442352   1 C  px        
+    30     -0.418122   6 C  s                51     -0.362956  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.509857D-01
+              MO Center=  9.5D-01, -5.1D-01,  4.9D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.646411   1 C  px               36     -0.649272   8 H  s         
+    12     -0.564022   2 C  px               31      0.521548   6 C  px        
+    30      0.502053   6 C  s                34     -0.456646   7 H  s         
+    17      0.447427   2 C  py               27     -0.431255   6 C  px        
+    16      0.393660   2 C  px               46      0.369730  10 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.865999D-01
+              MO Center= -8.0D-02, -2.0D-01,  1.5D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.526892   2 C  pz               16      1.180552   2 C  px        
+    30     -1.061455   6 C  s                 9     -1.046942   1 C  pz        
+    46     -0.760557  10 C  px               45      0.745298  10 C  s         
+     6      0.632795   1 C  s                14     -0.594701   2 C  pz        
+    20     -0.475705   3 H  s                17     -0.463715   2 C  py        
+
+ Vector   38  Occ=0.000000D+00  E= 9.336873D-01
+              MO Center= -1.7D-01, -2.4D-02, -8.3D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.181523   1 C  py               16      1.182674   2 C  px        
+    17     -1.068628   2 C  py               48      0.972882  10 C  pz        
+    30     -0.869391   6 C  s                46     -0.850019  10 C  px        
+     9      0.740749   1 C  pz               22     -0.710536   4 H  s         
+    47      0.704730  10 C  py               50     -0.702315  11 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.745324D-01
+              MO Center= -6.1D-01,  7.3D-02, -3.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.948180   2 C  px               30     -0.805521   6 C  s         
+    18      0.641665   2 C  pz               19      0.522135   3 H  s         
+     8      0.493596   1 C  py               20     -0.494336   3 H  s         
+    38      0.491835   9 H  s                17     -0.480295   2 C  py        
+    21      0.479482   4 H  s                49      0.459688  11 H  s         
+
+ Vector   40  Occ=0.000000D+00  E= 9.939189D-01
+              MO Center=  1.7D-01,  1.0D-02, -4.4D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.389687  10 C  px               17     -1.032373   2 C  py        
+    16     -0.881063   2 C  px               52     -0.862107  12 H  s         
+     8      0.805602   1 C  py                9     -0.775591   1 C  pz        
+     6     -0.761085   1 C  s                24      0.731283   5 H  s         
+    37     -0.701361   8 H  s                35      0.675765   7 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042139D+00
+              MO Center= -6.0D-01,  1.4D-02, -3.1D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.805931   3 H  s                18      0.696723   2 C  pz        
+    19     -0.624926   3 H  s                39      0.558504   9 H  s         
+    50     -0.559296  11 H  s                21      0.510118   4 H  s         
+    38     -0.497689   9 H  s                49      0.496509  11 H  s         
+    37     -0.486763   8 H  s                22     -0.483417   4 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.054801D+00
+              MO Center=  6.9D-01, -4.7D-01,  4.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.401427   6 C  py               35      1.246713   7 H  s         
+    37     -1.225166   8 H  s                31      0.874487   6 C  px        
+    46     -0.786852  10 C  px               22      0.735479   4 H  s         
+    28     -0.694124   6 C  py                8     -0.588319   1 C  py        
+    33     -0.550532   6 C  pz               52      0.547816  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.081693D+00
+              MO Center= -6.5D-01,  3.6D-01, -7.5D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.113302   9 H  s                20     -0.952684   3 H  s         
+    50     -0.825150  11 H  s                22      0.756742   4 H  s         
+    38     -0.720393   9 H  s                19      0.564072   3 H  s         
+     9     -0.518865   1 C  pz               48      0.516399  10 C  pz        
+    49      0.492680  11 H  s                44     -0.435683  10 C  pz        
+
+ Vector   44  Occ=0.000000D+00  E= 1.088892D+00
+              MO Center= -3.4D-01, -2.8D-01,  2.0D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.847439   5 H  s                24     -0.654928   5 H  s         
+    51     -0.621913  12 H  s                32     -0.591957   6 C  py        
+    46      0.496393  10 C  px               31     -0.488269   6 C  px        
+    17     -0.468566   2 C  py               16     -0.417625   2 C  px        
+    49      0.419510  11 H  s                21     -0.402067   4 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.114401D+00
+              MO Center=  3.0D-01, -8.9D-02,  9.7D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.957363   5 H  s                52      0.851943  12 H  s         
+    51     -0.798206  12 H  s                23     -0.683805   5 H  s         
+    35     -0.626241   7 H  s                37     -0.589154   8 H  s         
+    31      0.569086   6 C  px               30      0.488008   6 C  s         
+     6     -0.457904   1 C  s                27     -0.382305   6 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.147989D+00
+              MO Center= -4.2D-01,  4.5D-01, -4.1D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.941124  10 C  py               52     -0.918292  12 H  s         
+    24      0.687371   5 H  s                 8      0.659716   1 C  py        
+    46      0.609405  10 C  px                6     -0.590656   1 C  s         
+    50     -0.580879  11 H  s                38      0.520358   9 H  s         
+    49      0.521858  11 H  s                39     -0.480029   9 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.164383D+00
+              MO Center=  1.2D-01, -2.7D-01,  2.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.691844   2 C  px               30     -1.631814   6 C  s         
+    31      1.417502   6 C  px               17     -1.356495   2 C  py        
+    18      1.225259   2 C  pz               45      0.789988  10 C  s         
+    35     -0.742440   7 H  s                 8      0.694704   1 C  py        
+    37     -0.676777   8 H  s                15      0.673130   2 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.427237D+00
+              MO Center=  4.9D-01, -3.3D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.316499   6 C  s                26     -1.257513   6 C  s         
+    11     -0.927298   2 C  s                15      0.885541   2 C  s         
+    16     -0.832276   2 C  px               37     -0.623358   8 H  s         
+    35     -0.596801   7 H  s                45      0.548456  10 C  s         
+     2     -0.544651   1 C  s                41     -0.536958  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.515909D+00
+              MO Center=  6.5D-01, -4.4D-01,  3.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.080459   2 C  py               32     -2.258034   6 C  py        
+    16      2.230438   2 C  px               45     -1.557868  10 C  s         
+    31     -1.425961   6 C  px               18     -1.341376   2 C  pz        
+     6      1.299737   1 C  s                33      1.028684   6 C  pz        
+     7      0.829688   1 C  px               35     -0.812658   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.749744D+00
+              MO Center=  4.4D-01, -2.5D-01,  1.6D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.668287   6 C  s                 6     -2.128162   1 C  s         
+    16     -1.825383   2 C  px               45     -1.778646  10 C  s         
+    15     -1.703340   2 C  s                26     -1.293511   6 C  s         
+    41      0.968846  10 C  s                 2      0.962106   1 C  s         
+    31     -0.849279   6 C  px               32      0.703826   6 C  py        
+
+ Vector   51  Occ=0.000000D+00  E= 1.907375D+00
+              MO Center=  1.0D-01, -3.3D-02,  3.6D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      5.044830   2 C  s                45     -2.873720  10 C  s         
+     6     -2.395056   1 C  s                30     -2.301216   6 C  s         
+    11     -1.643996   2 C  s                41      1.017345  10 C  s         
+     2      0.838718   1 C  s                31      0.618449   6 C  px        
+     7     -0.570652   1 C  px               47      0.526476  10 C  py        
+
+ Vector   52  Occ=0.000000D+00  E= 2.040618D+00
+              MO Center= -5.7D-01,  1.0D-01, -2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.197029   1 C  s                45     -3.894183  10 C  s         
+    17      2.178861   2 C  py               16      1.630543   2 C  px        
+     2     -1.542313   1 C  s                41      1.451323  10 C  s         
+    18     -0.905664   2 C  pz               32     -0.822093   6 C  py        
+     7      0.778584   1 C  px               47      0.743684  10 C  py        
 
 
  center of mass
  --------------
- x =  -0.02858959 y =   0.07482089 z =   0.11235204
+ x =   0.16414755 y =  -0.23859468 z =   0.11109705
 
  moments of inertia (a.u.)
  ------------------
-         198.705584270748          -8.461289203447          17.307355277268
-          -8.461289203447         211.602982781231           3.446464610036
-          17.307355277268           3.446464610036         383.208383659109
+         210.873793855164         -22.917767380578         -22.405892602895
+         -22.917767380578         249.863397639693          76.048965823663
+         -22.405892602895          76.048965823663         340.686203290551
 
      Multipole analysis of the density
      ---------------------------------
@@ -134571,19 +230520,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.036869      0.478282      0.478282     -0.993434
-     1   0 1 0     -0.204084     -0.605321     -0.605321      1.006558
-     1   0 0 1     -0.135846     -1.533855     -1.533855      2.931865
+     1   1 0 0     -0.159027     -2.142369     -2.142369      4.125710
+     1   0 1 0      0.046241      3.617089      3.617089     -7.187938
+     1   0 0 1     -0.120834     -1.439126     -1.439126      2.757418
 
-     2   2 0 0    -18.871855    -74.322435    -74.322435    129.773014
-     2   1 1 0      0.154284     -2.669398     -2.669398      5.493080
-     2   1 0 1     -0.071880      5.480402      5.480402    -11.032684
-     2   0 2 0    -19.406142    -69.254641    -69.254641    119.103141
-     2   0 1 1     -0.404326      1.064828      1.064828     -2.533982
-     2   0 0 2    -20.854538    -16.828097    -16.828097     12.801657
+     2   2 0 0    -19.104230    -71.406547    -71.406547    123.708865
+     2   1 1 0      0.327757     -7.051558     -7.051558     14.430872
+     2   1 0 1      0.081520     -6.815982     -6.815982     13.713483
+     2   0 2 0    -19.419518    -60.265724    -60.265724    101.111930
+     2   0 1 1     -0.646554     23.914576     23.914576    -48.475706
+     2   0 0 2    -20.486821    -31.211151    -31.211151     41.935480
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -134604,28 +230614,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.451792  -1.269788   0.318441    0.001301  -0.002485  -0.002231
-   2 C      -0.042596   0.284435   0.332847    0.001227  -0.001448   0.001136
-   3 H      -2.801474  -2.049006  -1.586177   -0.002208  -0.002743  -0.001991
-   4 H      -4.064594  -0.101161   0.838928    0.004249   0.000434  -0.001362
-   5 H      -2.314806  -2.900614   1.592165    0.000645  -0.002701  -0.002197
-   6 C       2.298875  -1.258123  -0.120841    0.000793  -0.000356   0.004116
-   7 H       2.365619  -3.018583   0.972498    0.001466  -0.000093   0.006173
-   8 H       4.057100  -0.207875   0.164229    0.001842  -0.001080  -0.000007
-   9 H       1.993031  -1.532925  -2.147543   -0.017378   0.019939   0.004619
-  10 C       0.094455   2.777693   0.031272    0.002302  -0.002201  -0.004905
-  11 H      -1.558064   3.977271   0.034706    0.001714  -0.003242   0.000333
-  12 H       1.936098   3.634150  -0.307252    0.004047  -0.004023  -0.003684
+   1 C      -2.258795  -1.553644   0.370951   -0.000272   0.000649  -0.001244
+   2 C       0.308243  -0.288909   0.270672   -0.000590   0.001125   0.000455
+   3 H      -2.880520  -2.077710  -1.544089   -0.001155  -0.000511  -0.000839
+   4 H      -3.691880  -0.265065   1.137185   -0.000384   0.000200  -0.001129
+   5 H      -2.198543  -3.263440   1.524730    0.001022   0.001136  -0.000979
+   6 C       2.420774  -1.315768   1.170382   -0.000052   0.000353  -0.002989
+   7 H       2.416061  -3.103155   2.164497   -0.001242   0.002170  -0.000830
+   8 H       4.222970  -0.367151   0.915936   -0.000702   0.001472  -0.002390
+   9 H       0.002431   1.544761  -3.185067    0.003121  -0.009723   0.004479
+  10 C       0.377167   2.128251  -1.232571   -0.000252   0.000720   0.001818
+  11 H      -1.056855   3.478221  -0.579205    0.000843   0.001489   0.003558
+  12 H       2.227717   3.046016  -1.153168   -0.000338   0.000920   0.000090
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     3
- neb: final energy  -156.36095245190882     
+ neb: final energy  -156.37115305980660     
  neb: running bead                     4
 
                                  NWChem DFT Module
@@ -134635,6 +230645,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -134651,9 +230671,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -134682,7 +230702,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -134694,317 +230714,570 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    953.8
-   Time prior to 1st pass:    953.8
+   Time after variat. SCF:    150.2
+   Time prior to 1st pass:    150.2
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214184
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.941D+05 #integrals = 8.817D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1142228
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3224823294 -2.77D+02  1.39D-04  3.53D-05   954.4
- d= 0,ls=0.0,diis     2   -156.3224898765 -7.55D-06  4.54D-05  1.65D-06   954.7
- d= 0,ls=0.0,diis     3   -156.3224898041  7.24D-08  2.43D-05  2.54D-06   955.0
- d= 0,ls=0.0,diis     4   -156.3224901308 -3.27D-07  4.83D-06  8.93D-08   955.3
- d= 0,ls=0.0,diis     5   -156.3224901414 -1.06D-08  1.54D-06  6.48D-09   955.6
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3224901423 -9.16D-10  3.04D-07  1.59D-10   955.9
- d= 0,ls=0.0,diis     7   -156.3224901423 -2.56D-11  1.30D-07  1.35D-11   956.2
+ d= 0,ls=0.0,diis     1   -156.3722178390 -2.76D+02  4.12D-05  3.03D-06   150.2
+ d= 0,ls=0.0,diis     2   -156.3722182831 -4.44D-07  1.88D-05  4.27D-07   150.2
+ d= 0,ls=0.0,diis     3   -156.3722182599  2.31D-08  1.09D-05  6.18D-07   150.3
+ d= 0,ls=0.0,diis     4   -156.3722183377 -7.78D-08  1.97D-06  1.73D-08   150.3
 
 
-         Total DFT energy =     -156.322490142305
-      One electron energy =     -447.013751445555
-           Coulomb energy =      194.756833777133
-    Exchange-Corr. energy =      -24.588556981271
- Nuclear repulsion energy =      120.522984507388
+         Total DFT energy =     -156.372218337716
+      One electron energy =     -444.971965847755
+           Coulomb energy =      193.755191510717
+    Exchange-Corr. energy =      -24.593976092504
+ Nuclear repulsion energy =      119.438532091826
 
- Numeric. integr. density =       32.000017407816
+ Numeric. integr. density =       31.999998598973
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.2s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009328D+01
-              MO Center=  4.2D-02,  1.5D+00, -2.3D-02, r^2= 2.9D-02
+ Vector    1  Occ=2.000000D+00  E=-1.012909D+01
+              MO Center=  1.6D-01, -1.5D-01,  1.4D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985407  10 C  s         
+    10      0.985490   2 C  s                11      0.110042   2 C  s         
+    15     -0.095242   2 C  s                30      0.033102   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.215584D-01
-              MO Center=  1.1D-01,  5.4D-02,  2.3D-02, r^2= 1.6D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011341D+01
+              MO Center= -1.2D+00, -7.7D-01,  1.8D-01, r^2= 1.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.371069   2 C  s                30      0.254301   6 C  s         
-     6      0.192765   1 C  s                10     -0.163861   2 C  s         
-    11      0.162804   2 C  s                45      0.160708  10 C  s         
+     1      0.973964   1 C  s                40     -0.154964  10 C  s         
+     2      0.111524   1 C  s                 6     -0.094765   1 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.958982D-01
-              MO Center= -6.5D-01, -5.0D-01,  1.1D-01, r^2= 2.4D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011174D+01
+              MO Center=  1.6D-01,  1.1D+00, -6.4D-01, r^2= 1.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.558708   1 C  s                30     -0.301776   6 C  s         
-     1     -0.182666   1 C  s                 2      0.172656   1 C  s         
+    40      0.973770  10 C  s                 1      0.153757   1 C  s         
+    41      0.110793  10 C  s                45     -0.091811  10 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.732474D-01
-              MO Center=  3.6D-01,  4.7D-01,  2.0D-02, r^2= 2.5D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010081D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.2D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.423243  10 C  s                30      0.400871   6 C  s         
-    13     -0.197175   2 C  py               41     -0.170467  10 C  s         
-    40      0.163963  10 C  s         
+    25      0.985115   6 C  s                26      0.106480   6 C  s         
+    30     -0.081088   6 C  s                15      0.025307   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.182947D-01
-              MO Center=  2.1D-01,  2.8D-01,  6.8D-02, r^2= 3.7D+00
+ Vector    5  Occ=2.000000D+00  E=-8.040471D-01
+              MO Center=  1.2D-01, -1.2D-01,  6.0D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.477711   2 C  s                45     -0.285558  10 C  s         
-    30     -0.246429   6 C  s                43     -0.185632  10 C  py        
-     6     -0.182121   1 C  s                27     -0.165302   6 C  px        
+    15      0.333152   2 C  s                45      0.241853  10 C  s         
+     6      0.236890   1 C  s                30      0.197264   6 C  s         
+    11      0.171437   2 C  s                10     -0.162121   2 C  s         
+    26      0.112932   6 C  s                25     -0.102262   6 C  s         
+    40     -0.101340  10 C  s                41      0.100691  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.651832D-01
-              MO Center=  2.1D-01, -1.8D-01,  9.7D-03, r^2= 3.2D+00
+ Vector    6  Occ=2.000000D+00  E=-6.903431D-01
+              MO Center= -5.3D-01, -2.0D-02, -1.5D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.179034  10 C  px               28      0.165337   6 C  py        
-    29     -0.165932   6 C  pz               12      0.156089   2 C  px        
-    34     -0.155254   7 H  s         
+     6      0.495028   1 C  s                45     -0.424724  10 C  s         
+     1     -0.162196   1 C  s                 2      0.153418   1 C  s         
+    40      0.138813  10 C  s                41     -0.130696  10 C  s         
+    13     -0.101005   2 C  py               23      0.098460   5 H  s         
+    12     -0.095375   2 C  px               19      0.091958   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.458359D-01
-              MO Center= -1.7D-02,  2.1D-01,  1.2D-01, r^2= 3.5D+00
+ Vector    7  Occ=2.000000D+00  E=-6.786724D-01
+              MO Center=  4.8D-01, -1.4D-01,  1.4D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.219945   2 C  py               43     -0.219960  10 C  py        
-    27      0.190717   6 C  px                3     -0.184703   1 C  px        
-    17      0.156580   2 C  py               45     -0.156895  10 C  s         
+    30      0.415494   6 C  s                45     -0.341897  10 C  s         
+     6     -0.234787   1 C  s                26      0.172343   6 C  s         
+    25     -0.163612   6 C  s                12      0.153901   2 C  px        
+    40      0.111431  10 C  s                41     -0.106734  10 C  s         
+    34      0.096043   7 H  s                36      0.093091   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.324234D-01
-              MO Center= -2.5D-01,  2.5D-02,  2.2D-02, r^2= 3.2D+00
+ Vector    8  Occ=2.000000D+00  E=-5.198512D-01
+              MO Center=  4.5D-01, -3.0D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.204673  10 C  px                5      0.186129   1 C  pz        
-    29      0.165126   6 C  pz               23      0.152668   5 H  s         
+    15      0.466319   2 C  s                30     -0.282606   6 C  s         
+    45     -0.188776  10 C  s                 6     -0.187170   1 C  s         
+    27     -0.179034   6 C  px                3      0.142428   1 C  px        
+    43     -0.140231  10 C  py               11      0.138517   2 C  s         
+    10     -0.134513   2 C  s                34     -0.126555   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.926882D-01
-              MO Center= -6.8D-01, -5.0D-01, -8.9D-02, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.515701D-01
+              MO Center=  4.6D-01, -3.0D-01,  2.4D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.288849   1 C  pz                9      0.230704   1 C  pz        
-    19     -0.207100   3 H  s                20     -0.195307   3 H  s         
-    29     -0.159189   6 C  pz        
+    28      0.226456   6 C  py                3     -0.172358   1 C  px        
+    34     -0.156096   7 H  s                13      0.148356   2 C  py        
+    32      0.145049   6 C  py               12      0.135504   2 C  px        
+    36      0.133267   8 H  s                42      0.130632  10 C  px        
+    35     -0.124942   7 H  s                27      0.119913   6 C  px        
 
- Vector   13  Occ=2.000000D+00  E=-3.734494D-01
-              MO Center= -3.5D-01,  6.4D-02,  1.9D-01, r^2= 3.9D+00
+ Vector   10  Occ=2.000000D+00  E=-4.438364D-01
+              MO Center=  1.5D-01, -1.9D-01,  1.3D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.259973   1 C  py               42      0.224484  10 C  px        
-     8      0.204382   1 C  py               23     -0.182684   5 H  s         
-    24     -0.178121   5 H  s                51      0.166399  12 H  s         
-    46      0.162703  10 C  px               52      0.160990  12 H  s         
+     4      0.197306   1 C  py               27      0.197212   6 C  px        
+    42     -0.177128  10 C  px               12     -0.175827   2 C  px        
+    23     -0.155093   5 H  s                51     -0.145448  12 H  s         
+     8      0.141396   1 C  py               46     -0.130417  10 C  px        
+    30      0.127691   6 C  s                43     -0.127973  10 C  py        
 
- Vector   14  Occ=2.000000D+00  E=-3.564749D-01
-              MO Center=  4.5D-01, -3.5D-01,  1.2D-01, r^2= 3.1D+00
+ Vector   11  Occ=2.000000D+00  E=-4.315271D-01
+              MO Center= -5.2D-01,  2.2D-01, -3.4D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.211297   1 C  px               28      0.209563   6 C  py        
-    13     -0.201576   2 C  py               37      0.197852   8 H  s         
-    36      0.186013   8 H  s                32      0.167515   6 C  py        
-    43      0.162842  10 C  py                7      0.160461   1 C  px        
-    27      0.158277   6 C  px        
+    44      0.215736  10 C  pz                5      0.197523   1 C  pz        
+    48      0.158553  10 C  pz               38     -0.153350   9 H  s         
+     9      0.144738   1 C  pz               39     -0.139604   9 H  s         
+    19     -0.134902   3 H  s                43      0.134360  10 C  py        
+     4      0.132394   1 C  py               14      0.131274   2 C  pz        
 
- Vector   15  Occ=2.000000D+00  E=-3.241126D-01
-              MO Center=  1.8D-01,  6.7D-02,  2.8D-02, r^2= 2.9D+00
+ Vector   12  Occ=2.000000D+00  E=-3.851054D-01
+              MO Center= -7.5D-01,  1.5D-01, -4.0D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.270005   2 C  px               16      0.203883   2 C  px        
-    27     -0.186987   6 C  px               28      0.175509   6 C  py        
-     3     -0.173715   1 C  px               29      0.165286   6 C  pz        
-    50      0.152874  11 H  s         
+     5      0.255075   1 C  pz               44     -0.217224  10 C  pz        
+     9      0.204051   1 C  pz               19     -0.177868   3 H  s         
+    48     -0.172895  10 C  pz               38      0.167404   9 H  s         
+    20     -0.162600   3 H  s                43     -0.155188  10 C  py        
+    21      0.150950   4 H  s                39      0.149553   9 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.236179D-01
-              MO Center=  1.3D-01,  6.6D-01, -7.8D-03, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.694278D-01
+              MO Center= -1.6D-01, -3.3D-01,  1.8D-01, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.377268  10 C  pz               44      0.343735  10 C  pz        
-    18      0.314751   2 C  pz               14      0.281315   2 C  pz        
-    33     -0.180515   6 C  pz               29     -0.174385   6 C  pz        
-    39      0.152373   9 H  s         
+     4      0.209294   1 C  py               42      0.202399  10 C  px        
+    23     -0.189585   5 H  s                24     -0.179109   5 H  s         
+     8      0.167457   1 C  py               46      0.156668  10 C  px        
+    27     -0.154573   6 C  px               51      0.144798  12 H  s         
+     5     -0.140003   1 C  pz               52      0.136405  12 H  s         
 
- Vector   17  Occ=0.000000D+00  E= 2.961131D-02
-              MO Center= -7.9D-02,  5.4D-01,  1.6D-02, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.641701D-01
+              MO Center=  1.0D-01,  2.8D-01, -1.3D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.659017   2 C  pz               48     -0.591765  10 C  pz        
-    20      0.449299   3 H  s                39      0.395075   9 H  s         
-    14      0.375349   2 C  pz               44     -0.306151  10 C  pz        
-     6     -0.211562   1 C  s                 9      0.160733   1 C  pz        
-    37     -0.159058   8 H  s         
+    12      0.233755   2 C  px               42     -0.229796  10 C  px        
+    46     -0.193394  10 C  px                3     -0.189439   1 C  px        
+    27     -0.185450   6 C  px                7     -0.145625   1 C  px        
+    16      0.146272   2 C  px               51     -0.146006  12 H  s         
+    52     -0.140498  12 H  s                50      0.139693  11 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.069080D-01
-              MO Center=  3.4D-01, -6.0D-01, -1.5D-01, r^2= 4.9D+00
+ Vector   15  Occ=2.000000D+00  E=-3.338613D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.186287   6 C  s                 6      0.979457   1 C  s         
-    39     -0.890165   9 H  s                35     -0.702885   7 H  s         
-    24     -0.686115   5 H  s                20     -0.467386   3 H  s         
-    45      0.443864  10 C  s                52     -0.438312  12 H  s         
-    15      0.430516   2 C  s                37     -0.418098   8 H  s         
+    13      0.235881   2 C  py               43     -0.214986  10 C  py        
+     3     -0.193422   1 C  px               47     -0.166761  10 C  py        
+    17      0.162534   2 C  py                4     -0.157960   1 C  py        
+    35      0.156555   7 H  s                37     -0.150264   8 H  s         
+     7     -0.148396   1 C  px               28     -0.148530   6 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.493275D-01
-              MO Center=  2.4D-01,  1.6D-01,  4.2D-03, r^2= 5.5D+00
+ Vector   16  Occ=2.000000D+00  E=-2.412325D-01
+              MO Center=  6.0D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.955685   4 H  s                37      0.864595   8 H  s         
-     6     -0.854568   1 C  s                39     -0.765279   9 H  s         
-    52      0.656511  12 H  s                45     -0.592721  10 C  s         
-    33     -0.506146   6 C  pz               31     -0.476275   6 C  px        
-    47     -0.451280  10 C  py               32     -0.448695   6 C  py        
+    33      0.332202   6 C  pz               29      0.305780   6 C  pz        
+    18      0.274775   2 C  pz               14      0.265817   2 C  pz        
+    32      0.178488   6 C  py               28      0.167026   6 C  py        
+    13      0.150386   2 C  py               17      0.146928   2 C  py        
+    39      0.130975   9 H  s                20      0.128318   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.653669D-01
-              MO Center=  3.4D-01,  5.1D-02,  3.8D-02, r^2= 5.4D+00
+ Vector   17  Occ=0.000000D+00  E= 3.583068D-02
+              MO Center=  5.3D-01, -3.5D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.957717  11 H  s                35      0.948355   7 H  s         
-    39     -0.676791   9 H  s                37     -0.656530   8 H  s         
-    33     -0.650364   6 C  pz               46      0.599770  10 C  px        
-    32      0.593524   6 C  py               52     -0.476549  12 H  s         
-     7      0.393866   1 C  px               24      0.359137   5 H  s         
+    33     -0.555461   6 C  pz               18      0.523045   2 C  pz        
+    14      0.322322   2 C  pz               20      0.311043   3 H  s         
+    17      0.308552   2 C  py               32     -0.307119   6 C  py        
+    39      0.301420   9 H  s                29     -0.294400   6 C  pz        
+    22     -0.221172   4 H  s                50     -0.205719  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.712594D-01
-              MO Center= -4.1D-01, -7.5D-02,  1.0D-01, r^2= 5.4D+00
+ Vector   18  Occ=0.000000D+00  E= 1.194649D-01
+              MO Center= -2.1D-01,  5.0D-02, -1.2D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.002636   5 H  s                52      0.914835  12 H  s         
-    22     -0.854954   4 H  s                30      0.684693   6 C  s         
-     7     -0.652560   1 C  px               39     -0.640632   9 H  s         
-    46     -0.544721  10 C  px                8      0.537873   1 C  py        
-    45     -0.497612  10 C  s                 9     -0.407288   1 C  pz        
+     6      1.253559   1 C  s                45      1.220902  10 C  s         
+    52     -0.681069  12 H  s                24     -0.663399   5 H  s         
+    22     -0.658916   4 H  s                30      0.648566   6 C  s         
+    50     -0.639042  11 H  s                20     -0.626288   3 H  s         
+    39     -0.616038   9 H  s                37     -0.544833   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.792076D-01
-              MO Center= -5.7D-01, -5.6D-01, -7.7D-02, r^2= 5.8D+00
+ Vector   19  Occ=0.000000D+00  E= 1.579463D-01
+              MO Center= -1.1D-01,  2.2D-01, -1.3D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.839771   1 C  s                20     -1.114696   3 H  s         
-    24     -0.941414   5 H  s                30     -0.939069   6 C  s         
-    45     -0.655045  10 C  s                37      0.549494   8 H  s         
-    52      0.530244  12 H  s                35      0.500514   7 H  s         
-    22     -0.475489   4 H  s                50      0.449333  11 H  s         
+    52     -0.860615  12 H  s                46      0.804934  10 C  px        
+    24     -0.733490   5 H  s                50      0.701741  11 H  s         
+    22      0.678098   4 H  s                39      0.627436   9 H  s         
+    37     -0.575894   8 H  s                20      0.529867   3 H  s         
+     8     -0.489915   1 C  py                7      0.447875   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.001695D-01
-              MO Center=  9.0D-01,  2.5D-01,  1.7D-01, r^2= 5.5D+00
+ Vector   20  Occ=0.000000D+00  E= 1.672726D-01
+              MO Center=  4.9D-01, -5.6D-01,  4.2D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.454260   6 C  s                45     -1.248999  10 C  s         
-    37     -1.080983   8 H  s                35     -0.913746   7 H  s         
-    50      0.908939  11 H  s                52      0.715929  12 H  s         
-    33      0.660186   6 C  pz               15     -0.467646   2 C  s         
-    17      0.396743   2 C  py               39      0.392280   9 H  s         
+    35      1.045350   7 H  s                37     -0.870737   8 H  s         
+    32      0.677074   6 C  py               24      0.635474   5 H  s         
+     8      0.562030   1 C  py                6      0.505743   1 C  s         
+    45     -0.497764  10 C  s                22     -0.431090   4 H  s         
+    50      0.413255  11 H  s                52     -0.407828  12 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.093619D-01
-              MO Center= -1.1D+00, -4.3D-01, -1.7D-01, r^2= 4.3D+00
+ Vector   21  Occ=0.000000D+00  E= 1.835687D-01
+              MO Center= -6.3D-01,  5.1D-02, -3.1D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.324880   3 H  s                 9      1.182782   1 C  pz        
-    22     -0.926399   4 H  s                45     -0.841156  10 C  s         
-    24     -0.657571   5 H  s                39     -0.497252   9 H  s         
-    50      0.497470  11 H  s                15      0.448207   2 C  s         
-    18     -0.412417   2 C  pz               35      0.362484   7 H  s         
+     6      1.716696   1 C  s                45     -1.570562  10 C  s         
+    24     -0.871210   5 H  s                20     -0.831507   3 H  s         
+    39      0.805326   9 H  s                52      0.720629  12 H  s         
+    50      0.712289  11 H  s                22     -0.703339   4 H  s         
+     7     -0.278295   1 C  px               37      0.265897   8 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.351308D-01
-              MO Center= -7.6D-02,  5.2D-02,  2.3D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.898613D-01
+              MO Center=  4.4D-01, -2.4D-01, -6.4D-02, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50     -0.984166  11 H  s                32      0.968028   6 C  py        
-    35      0.925964   7 H  s                24     -0.878997   5 H  s         
-    22      0.832900   4 H  s                 8     -0.745723   1 C  py        
-    37     -0.723450   8 H  s                46     -0.695833  10 C  px        
-    52      0.611342  12 H  s                30      0.556962   6 C  s         
+    30      1.347558   6 C  s                37     -0.856971   8 H  s         
+    39      0.811624   9 H  s                35     -0.806358   7 H  s         
+    45     -0.789191  10 C  s                20      0.576033   3 H  s         
+    52      0.565686  12 H  s                22     -0.544259   4 H  s         
+    24      0.514831   5 H  s                 6     -0.480950   1 C  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.570301D-01
-              MO Center= -2.0D-01, -3.4D-01,  8.8D-02, r^2= 3.7D+00
+ Vector   23  Occ=0.000000D+00  E= 2.003499D-01
+              MO Center= -2.8D-01, -3.0D-01,  1.7D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.795008   2 C  s                 6     -1.193149   1 C  s         
-    31      1.107311   6 C  px                7     -0.931414   1 C  px        
-    30     -0.918199   6 C  s                 8     -0.714079   1 C  py        
-    45     -0.703514  10 C  s                17     -0.677032   2 C  py        
-    37     -0.518033   8 H  s                47      0.419325  10 C  py        
+    30      1.202477   6 C  s                20     -0.884203   3 H  s         
+    22      0.872141   4 H  s                 9     -0.854873   1 C  pz        
+    35     -0.758869   7 H  s                50      0.614254  11 H  s         
+    37     -0.602152   8 H  s                45     -0.555413  10 C  s         
+    48     -0.512759  10 C  pz               24      0.467903   5 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.384478D-01
-              MO Center=  1.9D-01,  3.0D-01,  6.4D-03, r^2= 4.7D+00
+ Vector   24  Occ=0.000000D+00  E= 2.055891D-01
+              MO Center= -7.0D-01,  5.1D-01, -5.6D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.222322   2 C  px               46     -1.442518  10 C  px        
-    30     -1.247809   6 C  s                52      1.190367  12 H  s         
-    31      1.056972   6 C  px               50     -1.034978  11 H  s         
-     6      0.999656   1 C  s                 8      0.910921   1 C  py        
-    32     -0.902366   6 C  py                7      0.789614   1 C  px        
+    50     -1.096387  11 H  s                39      1.068082   9 H  s         
+    20     -0.908472   3 H  s                48      0.840332  10 C  pz        
+    22      0.816815   4 H  s                 9     -0.706851   1 C  pz        
+    47      0.592749  10 C  py                8     -0.361636   1 C  py        
+    30     -0.276143   6 C  s                52     -0.258796  12 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 4.046607D-01
-              MO Center=  3.9D-02,  1.1D+00,  1.4D-02, r^2= 3.3D+00
+ Vector   25  Occ=0.000000D+00  E= 2.350716D-01
+              MO Center=  2.4D-01, -7.7D-02,  1.5D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.987987   2 C  py               45     -2.920556  10 C  s         
-    47      2.647949  10 C  py               15      2.285148   2 C  s         
-     7      0.848337   1 C  px               31     -0.736340   6 C  px        
-     6      0.553981   1 C  s                37      0.553677   8 H  s         
-    48     -0.534806  10 C  pz               22      0.435256   4 H  s         
+    52     -1.066021  12 H  s                24      1.017706   5 H  s         
+    46      0.853404  10 C  px               37      0.742205   8 H  s         
+    35     -0.734932   7 H  s                 8      0.657946   1 C  py        
+    22     -0.617934   4 H  s                50      0.550355  11 H  s         
+    32     -0.472112   6 C  py                7     -0.454492   1 C  px        
 
- Vector   29  Occ=0.000000D+00  E= 6.489029D-01
-              MO Center= -6.0D-02, -5.7D-01,  4.5D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.510543D-01
+              MO Center= -2.4D-01, -1.5D-02, -9.6D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.693543   6 C  px                8      0.575223   1 C  py        
-    27     -0.445390   6 C  px                7     -0.432918   1 C  px        
-     3      0.423050   1 C  px               21     -0.350800   4 H  s         
-    43      0.343347  10 C  py               15      0.333718   2 C  s         
-    36     -0.333798   8 H  s                 4     -0.303448   1 C  py        
+    15      2.852853   2 C  s                 6     -1.126853   1 C  s         
+    45     -1.051709  10 C  s                 7     -0.970366   1 C  px        
+    47      0.925922  10 C  py               30     -0.716229   6 C  s         
+    16     -0.599642   2 C  px                8     -0.545330   1 C  py        
+    48     -0.462619  10 C  pz               18     -0.355125   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.452092D-01
+              MO Center=  2.8D-01, -1.7D-01,  1.1D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.793386   2 C  py                7      1.288707   1 C  px        
+    16      1.291441   2 C  px               32     -1.170559   6 C  py        
+    45     -1.139018  10 C  s                37      1.133346   8 H  s         
+    47      1.121603  10 C  py                6      1.112264   1 C  s         
+    35     -1.087041   7 H  s                18     -0.789445   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.335111D-01
+              MO Center=  1.0D+00, -5.9D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.885293   6 C  s                16     -2.590090   2 C  px        
+    31     -2.405403   6 C  px               15     -2.322035   2 C  s         
+    17      1.220828   2 C  py               32      1.187072   6 C  py        
+    18     -1.179261   2 C  pz               33     -1.036838   6 C  pz        
+     8     -0.851931   1 C  py               46      0.812622  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.498326D-01
+              MO Center= -3.8D-01,  7.5D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.596606  10 C  px                8      0.560895   1 C  py        
+    42      0.457753  10 C  px                4     -0.442980   1 C  py        
+     9     -0.377936   1 C  pz               23      0.370293   5 H  s         
+    51      0.353071  12 H  s                27     -0.314366   6 C  px        
+    47     -0.302467  10 C  py                5      0.274710   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.908453D-01
+              MO Center= -2.8D-01, -4.6D-01,  1.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.044915   1 C  px                3     -0.678144   1 C  px        
+    32     -0.603681   6 C  py               16      0.541888   2 C  px        
+    46     -0.456079  10 C  px               31     -0.412529   6 C  px        
+    47      0.384635  10 C  py               48     -0.368447  10 C  pz        
+     6      0.319553   1 C  s                34     -0.301584   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.011667D-01
+              MO Center=  3.5D-01, -7.6D-02,  3.4D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.767589  10 C  py               29     -0.587065   6 C  pz        
+     9      0.562731   1 C  pz               33      0.508288   6 C  pz        
+    43     -0.435153  10 C  py               16     -0.395850   2 C  px        
+    14     -0.393222   2 C  pz               17      0.341614   2 C  py        
+    49     -0.275533  11 H  s                15      0.272318   2 C  s         
+
+ Vector   32  Occ=0.000000D+00  E= 7.136372D-01
+              MO Center=  1.5D-01,  2.0D-01, -3.5D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.718398  10 C  py               16      0.707451   2 C  px        
+    48      0.680248  10 C  pz               15     -0.639567   2 C  s         
+     8      0.607780   1 C  py                7      0.511846   1 C  px        
+    43      0.496838  10 C  py               44     -0.467923  10 C  pz        
+    18      0.436536   2 C  pz               30     -0.431234   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.679516D-01
+              MO Center= -3.7D-01,  1.2D-01, -8.8D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.901207  10 C  pz                9      0.831213   1 C  pz        
+     8      0.568998   1 C  py               44      0.552080  10 C  pz        
+    47     -0.516109  10 C  py                5     -0.493155   1 C  pz        
+    19      0.346429   3 H  s                38     -0.344121   9 H  s         
+     4     -0.338171   1 C  py               21     -0.304052   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.123237D-01
+              MO Center=  6.8D-01, -3.3D-01,  3.8D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.785648   6 C  pz               29     -0.692515   6 C  pz        
+    32      0.503386   6 C  py               28     -0.447738   6 C  py        
+    17     -0.429603   2 C  py               16      0.369242   2 C  px        
+    48     -0.349820  10 C  pz               14      0.346275   2 C  pz        
+    30     -0.297840   6 C  s                18     -0.279099   2 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.414029D-01
+              MO Center=  1.8D-01, -1.6D-01,  1.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.968946   2 C  py               47      0.747396  10 C  py        
+    16      0.652157   2 C  px               13     -0.647143   2 C  py        
+     7      0.569844   1 C  px               48     -0.508408  10 C  pz        
+     8      0.488683   1 C  py               34      0.451494   7 H  s         
+    23      0.364284   5 H  s                51     -0.360730  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.504034D-01
+              MO Center=  1.1D+00, -5.9D-01,  5.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.663262   8 H  s                 7     -0.595740   1 C  px        
+    31     -0.588625   6 C  px               12      0.533393   2 C  px        
+    30     -0.515311   6 C  s                34      0.510909   7 H  s         
+    27      0.453246   6 C  px               46     -0.363521  10 C  px        
+    16     -0.335473   2 C  px               17     -0.332032   2 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 8.914553D-01
+              MO Center= -7.0D-02, -8.7D-02,  8.4D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      1.489434   2 C  pz               16      1.307510   2 C  px        
+    30     -1.141188   6 C  s                 9     -1.056253   1 C  pz        
+    46     -0.801812  10 C  px               45      0.726206  10 C  s         
+     6      0.679045   1 C  s                48     -0.608891  10 C  pz        
+    14     -0.560329   2 C  pz               24      0.490809   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.347741D-01
+              MO Center= -1.6D-01, -1.2D-02, -9.5D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.177232   2 C  px                8      1.153149   1 C  py        
+    17     -1.028696   2 C  py               48      0.957493  10 C  pz        
+    46     -0.877194  10 C  px               30     -0.847708   6 C  s         
+     9      0.757060   1 C  pz               22     -0.706727   4 H  s         
+    50     -0.705082  11 H  s                47      0.697452  10 C  py        
+
+ Vector   39  Occ=0.000000D+00  E= 9.733939D-01
+              MO Center= -5.8D-01,  1.3D-01, -3.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.968693   2 C  px               30     -0.798181   6 C  s         
+    18      0.594959   2 C  pz               19      0.507150   3 H  s         
+    38      0.497074   9 H  s                 8      0.480471   1 C  py        
+    21      0.480556   4 H  s                46     -0.480566  10 C  px        
+    49      0.470278  11 H  s                17     -0.466684   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.943214D-01
+              MO Center=  1.4D-01, -6.4D-02, -1.2D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.344107  10 C  px               17     -1.044577   2 C  py        
+     8      0.852875   1 C  py               16     -0.823814   2 C  px        
+    52     -0.823044  12 H  s                 9     -0.774452   1 C  pz        
+    24      0.757263   5 H  s                 6     -0.734515   1 C  s         
+    37     -0.702122   8 H  s                35      0.692827   7 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042237D+00
+              MO Center= -5.8D-01,  9.2D-02, -3.5D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.767320   3 H  s                18      0.693749   2 C  pz        
+    19     -0.602023   3 H  s                39      0.603874   9 H  s         
+    50     -0.591029  11 H  s                38     -0.537477   9 H  s         
+    49      0.509355  11 H  s                21      0.504568   4 H  s         
+    22     -0.477300   4 H  s                37     -0.446724   8 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 1.053985D+00
+              MO Center=  7.3D-01, -4.8D-01,  4.6D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.410286   6 C  py               35      1.261806   7 H  s         
+    37     -1.219746   8 H  s                31      0.859178   6 C  px        
+    46     -0.777205  10 C  px               22      0.704041   4 H  s         
+    28     -0.701622   6 C  py                8     -0.582566   1 C  py        
+    33     -0.551247   6 C  pz               52      0.543424  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.079328D+00
+              MO Center= -7.7D-01,  3.0D-01, -7.3D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.073856   9 H  s                20      0.996543   3 H  s         
+    50      0.846215  11 H  s                22     -0.799118   4 H  s         
+    38      0.689284   9 H  s                19     -0.602628   3 H  s         
+     9      0.546184   1 C  pz               48     -0.522028  10 C  pz        
+    49     -0.493439  11 H  s                21      0.458273   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.088854D+00
+              MO Center= -2.8D-01, -2.7D-01,  1.9D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.845324   5 H  s                24     -0.655982   5 H  s         
+    51     -0.644110  12 H  s                32     -0.612359   6 C  py        
+    31     -0.499252   6 C  px               46      0.477931  10 C  px        
+    17     -0.472023   2 C  py                7     -0.412427   1 C  px        
+    16     -0.410962   2 C  px               52      0.409873  12 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 1.112791D+00
+              MO Center=  3.9D-01, -5.1D-02,  9.5D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.916605   5 H  s                52      0.907255  12 H  s         
+    51     -0.813015  12 H  s                23     -0.673016   5 H  s         
+    37     -0.633155   8 H  s                31      0.628197   6 C  px        
+    35     -0.624536   7 H  s                30      0.440487   6 C  s         
+     6     -0.421037   1 C  s                27     -0.401497   6 C  px        
+
+ Vector   46  Occ=0.000000D+00  E= 1.147628D+00
+              MO Center= -5.8D-01,  3.9D-01, -4.0D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.884337  12 H  s                47      0.864258  10 C  py        
+     8      0.745844   1 C  py               24      0.727307   5 H  s         
+    46      0.605373  10 C  px               50     -0.561546  11 H  s         
+     6     -0.552278   1 C  s                45      0.541819  10 C  s         
+    49      0.514101  11 H  s                38      0.487845   9 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.165995D+00
+              MO Center=  1.7D-01, -2.1D-01,  2.1D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.722601   2 C  px               30     -1.653466   6 C  s         
+    31      1.407485   6 C  px               17     -1.375708   2 C  py        
+    18      1.268522   2 C  pz               35     -0.727450   7 H  s         
+    45      0.725115  10 C  s                15      0.699618   2 C  s         
+    37     -0.698008   8 H  s                32     -0.669301   6 C  py        
+
+ Vector   48  Occ=0.000000D+00  E= 1.425876D+00
+              MO Center=  4.9D-01, -3.3D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.304314   6 C  s                26     -1.254081   6 C  s         
+    11     -0.928263   2 C  s                15      0.893434   2 C  s         
+    16     -0.820394   2 C  px               37     -0.622112   8 H  s         
+    35     -0.595527   7 H  s                45      0.544638  10 C  s         
+     2     -0.540916   1 C  s                41     -0.541382  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.512800D+00
+              MO Center=  6.4D-01, -4.3D-01,  3.9D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.081174   2 C  py               32     -2.238840   6 C  py        
+    16      2.210715   2 C  px               45     -1.506860  10 C  s         
+    31     -1.410390   6 C  px               18     -1.334199   2 C  pz        
+     6      1.310609   1 C  s                33      1.003989   6 C  pz        
+     7      0.834888   1 C  px               35     -0.794789   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.746305D+00
+              MO Center=  4.5D-01, -2.5D-01,  1.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.694040   6 C  s                 6     -2.055283   1 C  s         
+    45     -1.804695  10 C  s                16     -1.794971   2 C  px        
+    15     -1.748829   2 C  s                26     -1.300837   6 C  s         
+    41      0.966638  10 C  s                 2      0.943234   1 C  s         
+    31     -0.870023   6 C  px               11      0.703584   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.909024D+00
+              MO Center=  7.1D-02, -5.1D-02,  3.4D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.982979   2 C  s                45     -2.815026  10 C  s         
+     6     -2.508264   1 C  s                30     -2.228799   6 C  s         
+    11     -1.634965   2 C  s                41      0.998066  10 C  s         
+     2      0.884069   1 C  s                31      0.588631   6 C  px        
+     7     -0.585163   1 C  px               26      0.491743   6 C  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.036489D+00
+              MO Center= -5.5D-01,  1.2D-01, -2.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.143979   1 C  s                45     -3.922400  10 C  s         
+    17      2.172992   2 C  py               16      1.611275   2 C  px        
+     2     -1.530762   1 C  s                41      1.459352  10 C  s         
+    18     -0.925809   2 C  pz               32     -0.840372   6 C  py        
+     7      0.763827   1 C  px               47      0.723777  10 C  py        
 
 
  center of mass
  --------------
- x =  -0.03810511 y =   0.10120510 z =   0.12948483
+ x =   0.16435627 y =  -0.23598294 z =   0.10578125
 
  moments of inertia (a.u.)
  ------------------
-         196.095185421232         -11.316618600832          14.260605815725
-         -11.316618600832         210.092034876504           8.685102975532
-          14.260605815725           8.685102975532         379.278857280950
+         212.900221908340         -22.602790604118         -22.835795206692
+         -22.602790604118         250.731637520604          77.281268403701
+         -22.835795206692          77.281268403701         341.565129138659
 
      Multipole analysis of the density
      ---------------------------------
@@ -135013,19 +231286,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.080353      0.681247      0.681247     -1.442847
-     1   0 1 0     -0.210846     -1.153088     -1.153088      2.095331
-     1   0 0 1     -0.103517     -1.793335     -1.793335      3.483153
+     1   1 0 0     -0.157070     -2.142193     -2.142193      4.127316
+     1   0 1 0      0.049468      3.559601      3.559601     -7.069734
+     1   0 0 1     -0.123914     -1.353097     -1.353097      2.582279
 
-     2   2 0 0    -18.967104    -73.698488    -73.698488    128.429871
-     2   1 1 0      0.329870     -3.699367     -3.699367      7.728603
-     2   1 0 1      0.181799      4.542626      4.542626     -8.903454
-     2   0 2 0    -19.715342    -68.478352    -68.478352    117.241361
-     2   0 1 1     -0.698121      2.585312      2.585312     -5.868745
-     2   0 0 2    -20.992197    -16.833338    -16.833338     12.674480
+     2   2 0 0    -19.091864    -71.381063    -71.381063    123.670262
+     2   1 1 0      0.288945     -6.948574     -6.948574     14.186092
+     2   1 0 1      0.110016     -6.940843     -6.940843     13.991702
+     2   0 2 0    -19.392056    -60.599637    -60.599637    101.807218
+     2   0 1 1     -0.720813     24.282679     24.282679    -49.286172
+     2   0 0 2    -20.469690    -31.508103    -31.508103     42.546515
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -135046,28 +231380,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.446232  -1.280516   0.321211    0.002321  -0.004464  -0.005161
-   2 C      -0.052303   0.304557   0.405325    0.007905  -0.010205  -0.013636
-   3 H      -2.902247  -1.924869  -1.614728   -0.004779  -0.004124  -0.003113
-   4 H      -4.005905  -0.127161   0.995195    0.007754   0.001421  -0.001701
-   5 H      -2.266974  -2.993298   1.475626    0.000854  -0.003120  -0.002456
-   6 C       2.304206  -1.207397  -0.053940    0.006902  -0.008968   0.014899
-   7 H       2.352473  -3.064705   0.916713    0.004167  -0.005199   0.021662
-   8 H       4.074080  -0.197646   0.300133    0.003897  -0.002026   0.000043
-   9 H       1.633281  -0.788178  -2.055449   -0.044205   0.051603   0.004818
-  10 C       0.079743   2.781721  -0.042860    0.004702  -0.004199  -0.017254
-  11 H      -1.572256   3.959233   0.019357    0.004773  -0.006857   0.004661
-  12 H       1.932216   3.641768  -0.332107    0.005709  -0.003862  -0.002762
+   1 C      -2.256816  -1.553489   0.370556   -0.000232   0.000500  -0.000329
+   2 C       0.311801  -0.291826   0.256592   -0.000478   0.000706   0.001109
+   3 H      -2.867146  -2.064365  -1.549082    0.000158   0.000213  -0.000442
+   4 H      -3.689482  -0.263720   1.137731   -0.000753   0.000088  -0.000862
+   5 H      -2.210392  -3.268316   1.520465    0.000251   0.000544  -0.000531
+   6 C       2.419146  -1.317096   1.180314   -0.000125   0.000172  -0.001003
+   7 H       2.427999  -3.117174   2.158959    0.000315   0.000515  -0.000823
+   8 H       4.227509  -0.378762   0.934907   -0.000610   0.000714  -0.001821
+   9 H      -0.010592   1.639951  -3.224308    0.001523  -0.005001   0.002425
+  10 C       0.374951   2.136927  -1.248440   -0.000142   0.000146   0.001239
+  11 H      -1.068410   3.479404  -0.603457    0.000400   0.000987   0.000881
+  12 H       2.223339   3.056157  -1.147069   -0.000307   0.000416   0.000156
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     4
- neb: final energy  -156.32249014230547     
+ neb: final energy  -156.37221833771599     
  neb: running bead                     5
 
                                  NWChem DFT Module
@@ -135077,6 +231411,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -135093,9 +231437,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -135124,7 +231468,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -135136,315 +231480,571 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    956.9
-   Time prior to 1st pass:    956.9
+   Time after variat. SCF:    150.6
+   Time prior to 1st pass:    150.6
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214184
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.944D+05 #integrals = 8.824D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1142228
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2321218315 -2.77D+02  1.91D-04  3.69D-05   957.5
- d= 0,ls=0.0,diis     2   -156.2321310077 -9.18D-06  4.93D-05  1.83D-06   957.8
- d= 0,ls=0.0,diis     3   -156.2321309813  2.64D-08  2.35D-05  2.64D-06   958.1
- d= 0,ls=0.0,diis     4   -156.2321313136 -3.32D-07  4.49D-06  1.90D-08   958.4
- d= 0,ls=0.0,diis     5   -156.2321313160 -2.32D-09  1.93D-06  5.94D-09   958.7
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2321313165 -5.72D-10  8.19D-07  1.90D-09   958.9
- d= 0,ls=0.0,diis     7   -156.2321313168 -2.89D-10  3.14D-07  5.34D-11   959.2
+ d= 0,ls=0.0,diis     1   -156.3726591678 -2.76D+02  4.21D-05  4.05D-06   150.6
+ d= 0,ls=0.0,diis     2   -156.3726599882 -8.20D-07  1.33D-05  2.39D-07   150.7
+ d= 0,ls=0.0,diis     3   -156.3726599934 -5.23D-09  6.42D-06  2.33D-07   150.7
 
 
-         Total DFT energy =     -156.232131316828
-      One electron energy =     -446.390625603449
-           Coulomb energy =      194.350271033933
-    Exchange-Corr. energy =      -24.531225775919
- Nuclear repulsion energy =      120.339449028607
+         Total DFT energy =     -156.372659993439
+      One electron energy =     -444.659356417325
+           Coulomb energy =      193.595930608209
+    Exchange-Corr. energy =      -24.589922028065
+ Nuclear repulsion energy =      119.280687843742
 
- Numeric. integr. density =       31.999985378572
+ Numeric. integr. density =       31.999995756331
 
-     Total iterative time =      2.4s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009010D+01
-              MO Center=  4.5D-02,  1.5D+00, -1.1D-01, r^2= 2.9D-02
+ Vector    1  Occ=2.000000D+00  E=-1.012995D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.2D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.985554  10 C  s         
+    10      0.985523   2 C  s                11      0.109973   2 C  s         
+    15     -0.094861   2 C  s                30      0.032923   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.430824D-01
-              MO Center=  1.2D-01,  5.9D-02, -3.1D-02, r^2= 1.5D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011327D+01
+              MO Center= -1.1D+00, -6.8D-01,  1.3D-01, r^2= 4.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.449754   2 C  s                30      0.187713   6 C  s         
-    10     -0.173396   2 C  s                 6      0.167637   1 C  s         
-    11      0.163760   2 C  s         
+     1      0.949131   1 C  s                40     -0.268409  10 C  s         
+     2      0.108939   1 C  s                 6     -0.093188   1 C  s         
+    45      0.033413  10 C  s                41     -0.032827  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.037610D-01
-              MO Center= -8.0D-01, -4.6D-01,  1.2D-01, r^2= 2.2D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011229D+01
+              MO Center=  9.3D-02,  9.9D-01, -6.1D-01, r^2= 4.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.574720   1 C  s                30     -0.203595   6 C  s         
-     1     -0.188528   1 C  s                 2      0.178639   1 C  s         
+    40      0.948791  10 C  s                 1      0.267265   1 C  s         
+    41      0.107619  10 C  s                45     -0.088274  10 C  s         
+     2      0.028315   1 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.661060D-01
-              MO Center=  4.3D-01,  4.1D-01,  5.5D-02, r^2= 2.4D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010148D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.2D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45     -0.412923  10 C  s                30      0.405005   6 C  s         
-    13     -0.200608   2 C  py               41     -0.161574  10 C  s         
-    40      0.157837  10 C  s         
+    25      0.985102   6 C  s                26      0.106439   6 C  s         
+    30     -0.080894   6 C  s                15      0.025160   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.305151D-01
-              MO Center=  4.7D-01,  1.3D-01,  7.9D-02, r^2= 3.6D+00
+ Vector    5  Occ=2.000000D+00  E=-8.030975D-01
+              MO Center=  1.2D-01, -1.3D-01,  5.9D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.461743   2 C  s                30     -0.325387   6 C  s         
-    45     -0.302781  10 C  s                 6     -0.164462   1 C  s         
-    27     -0.160639   6 C  px               43     -0.150603  10 C  py        
+    15      0.333385   2 C  s                 6      0.239517   1 C  s         
+    45      0.239733  10 C  s                30      0.198187   6 C  s         
+    11      0.171513   2 C  s                10     -0.161994   2 C  s         
+    26      0.113183   6 C  s                25     -0.102508   6 C  s         
+    40     -0.100431  10 C  s                41      0.099909  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.762396D-01
-              MO Center= -1.2D-01, -1.5D-01,  5.1D-03, r^2= 3.0D+00
+ Vector    6  Occ=2.000000D+00  E=-6.900715D-01
+              MO Center= -5.2D-01,  1.6D-02, -1.7D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.178769   2 C  px               42      0.170747  10 C  px        
-    15     -0.164520   2 C  s                28      0.155782   6 C  py        
-     3     -0.152129   1 C  px        
+     6      0.488175   1 C  s                45     -0.432554  10 C  s         
+     1     -0.160042   1 C  s                 2      0.151401   1 C  s         
+    40      0.141523  10 C  s                41     -0.133415  10 C  s         
+    13     -0.101813   2 C  py               23      0.097182   5 H  s         
+    12     -0.092428   2 C  px               19      0.090774   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.496215D-01
-              MO Center= -5.5D-02,  1.2D-01,  1.4D-01, r^2= 3.5D+00
+ Vector    7  Occ=2.000000D+00  E=-6.786808D-01
+              MO Center=  4.6D-01, -1.6D-01,  1.4D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.207214   2 C  py               43     -0.199491  10 C  py        
-    27      0.193465   6 C  px               45     -0.183496  10 C  s         
-     4      0.181670   1 C  py               17      0.165555   2 C  py        
-     3     -0.156432   1 C  px        
+    30      0.415799   6 C  s                45     -0.334318  10 C  s         
+     6     -0.245365   1 C  s                26      0.172407   6 C  s         
+    25     -0.163559   6 C  s                12      0.155137   2 C  px        
+    40      0.109063  10 C  s                41     -0.104565  10 C  s         
+    34      0.095537   7 H  s                36      0.093604   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.321237D-01
-              MO Center= -6.2D-01, -2.2D-01,  4.3D-02, r^2= 2.9D+00
+ Vector    8  Occ=2.000000D+00  E=-5.205291D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.280842   1 C  pz                9      0.220960   1 C  pz        
-    19     -0.155917   3 H  s                42      0.151065  10 C  px        
+    15      0.464487   2 C  s                30     -0.283039   6 C  s         
+     6     -0.187834   1 C  s                45     -0.185460  10 C  s         
+    27     -0.178980   6 C  px                3      0.140998   1 C  px        
+    43     -0.139451  10 C  py               11      0.138688   2 C  s         
+    10     -0.134509   2 C  s                34     -0.127662   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.839441D-01
-              MO Center= -5.5D-01, -1.1D-03,  6.7D-02, r^2= 3.2D+00
+ Vector    9  Occ=2.000000D+00  E=-4.513525D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.3D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43     -0.233464  10 C  py               13      0.226548   2 C  py        
-     4     -0.205877   1 C  py               21     -0.176392   4 H  s         
-    22     -0.171943   4 H  s                 8     -0.162971   1 C  py        
+    28      0.223665   6 C  py                3     -0.173996   1 C  px        
+    13      0.152557   2 C  py               34     -0.152849   7 H  s         
+    32      0.144022   6 C  py               36      0.134561   8 H  s         
+    12      0.132120   2 C  px               42      0.130735  10 C  px        
+    27      0.124390   6 C  px               35     -0.122611   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.761064D-01
-              MO Center=  1.0D-01,  1.4D-01,  1.4D-01, r^2= 4.1D+00
+ Vector   10  Occ=2.000000D+00  E=-4.438005D-01
+              MO Center=  1.4D-01, -2.0D-01,  1.3D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.245947  10 C  px               28     -0.181326   6 C  py        
-     4      0.180418   1 C  py               46      0.179569  10 C  px        
-    51      0.150594  12 H  s         
+     4      0.198436   1 C  py               27      0.195739   6 C  px        
+    12     -0.178868   2 C  px               42     -0.177982  10 C  px        
+    23     -0.155765   5 H  s                51     -0.144480  12 H  s         
+     8      0.142337   1 C  py               46     -0.130968  10 C  px        
+    30      0.124225   6 C  s                43     -0.124432  10 C  py        
 
- Vector   14  Occ=2.000000D+00  E=-3.600332D-01
-              MO Center=  1.8D-01, -1.4D-01,  1.2D-01, r^2= 3.4D+00
+ Vector   11  Occ=2.000000D+00  E=-4.301897D-01
+              MO Center= -5.5D-01,  1.8D-01, -3.2D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.212093   1 C  px                7      0.166289   1 C  px        
-    37      0.166395   8 H  s                28      0.161676   6 C  py        
-    13     -0.156939   2 C  py               36      0.152600   8 H  s         
-    12     -0.151366   2 C  px        
+    44      0.210084  10 C  pz                5      0.207519   1 C  pz        
+    48      0.155244  10 C  pz                9      0.152326   1 C  pz        
+    38     -0.146159   9 H  s                19     -0.140750   3 H  s         
+    14      0.133572   2 C  pz               39     -0.134227   9 H  s         
+     4      0.130889   1 C  py               21      0.131303   4 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.394091D-01
-              MO Center=  1.1D-01, -3.9D-02, -3.4D-02, r^2= 2.8D+00
+ Vector   12  Occ=2.000000D+00  E=-3.842413D-01
+              MO Center= -7.2D-01,  2.2D-01, -4.2D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.238480   2 C  px               39     -0.191894   9 H  s         
-    16      0.176319   2 C  px               27     -0.176773   6 C  px        
-    14      0.171401   2 C  pz               28      0.153388   6 C  py        
+     5      0.245569   1 C  pz               44     -0.228016  10 C  pz        
+     9      0.196500   1 C  pz               48     -0.181515  10 C  pz        
+    38      0.172591   9 H  s                19     -0.170995   3 H  s         
+    39      0.156631   9 H  s                20     -0.155513   3 H  s         
+    43     -0.154425  10 C  py               21      0.152011   4 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-1.758969D-01
-              MO Center=  5.2D-01,  4.3D-01, -1.4D-01, r^2= 2.6D+00
+ Vector   13  Occ=2.000000D+00  E=-3.693017D-01
+              MO Center= -3.2D-03, -1.2D-01,  8.7D-02, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.429335  10 C  pz               33      0.392390   6 C  pz        
-    44     -0.340743  10 C  pz               29      0.293477   6 C  pz        
-    18     -0.193156   2 C  pz               30     -0.176401   6 C  s         
-    39     -0.172481   9 H  s         
+    42      0.239083  10 C  px                4      0.201724   1 C  py        
+    46      0.187581  10 C  px               23     -0.176154   5 H  s         
+    51      0.168383  12 H  s                24     -0.166833   5 H  s         
+     8      0.159333   1 C  py               52      0.158730  12 H  s         
+    28     -0.148331   6 C  py                5     -0.127127   1 C  pz        
 
- Vector   17  Occ=0.000000D+00  E= 2.307001D-02
-              MO Center=  1.1D-01,  4.0D-01, -5.8D-02, r^2= 2.8D+00
+ Vector   14  Occ=2.000000D+00  E=-3.651365D-01
+              MO Center= -4.6D-02,  5.4D-02, -4.2D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.689359   2 C  pz               48     -0.545850  10 C  pz        
-    14      0.373761   2 C  pz               20      0.364747   3 H  s         
-    30      0.323777   6 C  s                33     -0.292701   6 C  pz        
-    44     -0.291612  10 C  pz               45      0.258746  10 C  s         
-    29     -0.172449   6 C  pz               35     -0.150382   7 H  s         
+    12      0.232777   2 C  px               27     -0.204504   6 C  px        
+     3     -0.201823   1 C  px               42     -0.190930  10 C  px        
+    46     -0.162751  10 C  px                7     -0.155354   1 C  px        
+    16      0.146087   2 C  px               50      0.127257  11 H  s         
+    51     -0.115705  12 H  s                49      0.114278  11 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 3.443229D-02
-              MO Center=  5.8D-01, -2.6D-01, -7.3D-01, r^2= 2.4D+00
+ Vector   15  Occ=2.000000D+00  E=-3.338755D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.219789   9 H  s                30     -0.606104   6 C  s         
-    33      0.453355   6 C  pz               20      0.360109   3 H  s         
-    18      0.353916   2 C  pz                6     -0.308884   1 C  s         
-    15     -0.281663   2 C  s                35      0.247268   7 H  s         
-    38      0.247068   9 H  s                29      0.227946   6 C  pz        
+    13      0.229771   2 C  py               43     -0.215037  10 C  py        
+     3     -0.199372   1 C  px               47     -0.167582  10 C  py        
+    17      0.158269   2 C  py                4     -0.155532   1 C  py        
+    35      0.154203   7 H  s                 7     -0.152975   1 C  px        
+    12      0.153681   2 C  px               37     -0.152959   8 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.288632D-01
-              MO Center= -3.5D-01, -1.4D-01,  2.7D-01, r^2= 6.0D+00
+ Vector   16  Occ=2.000000D+00  E=-2.413981D-01
+              MO Center=  6.0D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.391001   1 C  s                22     -0.859498   4 H  s         
-    24     -0.851206   5 H  s                37     -0.649640   8 H  s         
-    52     -0.649554  12 H  s                45      0.595487  10 C  s         
-    30      0.543124   6 C  s                47      0.504427  10 C  py        
-    50     -0.490210  11 H  s                35     -0.479757   7 H  s         
+    33      0.331687   6 C  pz               29      0.305334   6 C  pz        
+    18      0.271709   2 C  pz               14      0.263685   2 C  pz        
+    32      0.178353   6 C  py               28      0.166265   6 C  py        
+    13      0.154572   2 C  py               17      0.150892   2 C  py        
+    39      0.129817   9 H  s                20      0.128282   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.612747D-01
-              MO Center=  2.1D-01, -6.8D-01,  3.0D-01, r^2= 5.1D+00
+ Vector   17  Occ=0.000000D+00  E= 3.534442D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.107422   7 H  s                32      0.829309   6 C  py        
-    37     -0.796068   8 H  s                 8      0.747126   1 C  py        
-    24      0.727503   5 H  s                22     -0.660076   4 H  s         
-     6      0.601201   1 C  s                15     -0.434048   2 C  s         
-    50      0.363890  11 H  s                33     -0.361642   6 C  pz        
+    33     -0.555132   6 C  pz               18      0.520053   2 C  pz        
+    14      0.320654   2 C  pz               17      0.311771   2 C  py        
+    32     -0.305149   6 C  py               39      0.299266   9 H  s         
+    20      0.296281   3 H  s                29     -0.295361   6 C  pz        
+    22     -0.228766   4 H  s                50     -0.213997  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.646489D-01
-              MO Center= -7.7D-01,  1.6D-01,  2.9D-01, r^2= 5.0D+00
+ Vector   18  Occ=0.000000D+00  E= 1.198284D-01
+              MO Center= -2.1D-01,  5.0D-02, -1.2D-01, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.944763   4 H  s                24     -0.923291   5 H  s         
-    50      0.873232  11 H  s                 7      0.790981   1 C  px        
-    52     -0.739867  12 H  s                46      0.690962  10 C  px        
-     8     -0.535389   1 C  py                6      0.478320   1 C  s         
-    30     -0.405558   6 C  s                16      0.351898   2 C  px        
+     6      1.253058   1 C  s                45      1.226287  10 C  s         
+    52     -0.690278  12 H  s                24     -0.668480   5 H  s         
+    22     -0.653129   4 H  s                30      0.651280   6 C  s         
+    50     -0.639239  11 H  s                20     -0.627056   3 H  s         
+    39     -0.611238   9 H  s                37     -0.543868   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.766835D-01
-              MO Center= -2.5D-01, -2.0D-01, -1.6D-01, r^2= 6.3D+00
+ Vector   19  Occ=0.000000D+00  E= 1.583542D-01
+              MO Center= -1.2D-01,  2.4D-01, -1.4D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.619331   1 C  s                20     -1.155959   3 H  s         
-    52      0.800784  12 H  s                30     -0.775383   6 C  s         
-    37      0.749240   8 H  s                45     -0.717441  10 C  s         
-    24     -0.638357   5 H  s                22     -0.536039   4 H  s         
-    35      0.414519   7 H  s                31     -0.411199   6 C  px        
+    52     -0.858965  12 H  s                46      0.811760  10 C  px        
+    24     -0.725344   5 H  s                50      0.709908  11 H  s         
+    22      0.679144   4 H  s                39      0.631317   9 H  s         
+    37     -0.580830   8 H  s                20      0.541442   3 H  s         
+     8     -0.491040   1 C  py                7      0.451246   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 1.988037D-01
-              MO Center=  7.0D-01, -1.2D-01,  1.4D-01, r^2= 5.9D+00
+ Vector   20  Occ=0.000000D+00  E= 1.666714D-01
+              MO Center=  4.7D-01, -5.7D-01,  4.1D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.715145   6 C  s                37     -1.004386   8 H  s         
-    45     -0.986039  10 C  s                35     -0.963072   7 H  s         
-    50      0.701472  11 H  s                52      0.649215  12 H  s         
-    15     -0.645652   2 C  s                20     -0.613488   3 H  s         
-     9     -0.530618   1 C  pz               22      0.408562   4 H  s         
+    35      1.045357   7 H  s                37     -0.856907   8 H  s         
+    32      0.672900   6 C  py               24      0.610981   5 H  s         
+     6      0.549800   1 C  s                 8      0.547405   1 C  py        
+    45     -0.547710  10 C  s                22     -0.445981   4 H  s         
+    20     -0.415996   3 H  s                50      0.400533  11 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.060879D-01
-              MO Center= -9.1D-01,  1.6D-01, -1.3D-01, r^2= 5.2D+00
+ Vector   21  Occ=0.000000D+00  E= 1.834559D-01
+              MO Center= -6.0D-01,  4.4D-02, -3.1D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.384457  10 C  s                20     -1.179646   3 H  s         
-     9     -1.081502   1 C  pz               50     -0.862454  11 H  s         
-    22      0.768801   4 H  s                24      0.670816   5 H  s         
-    52     -0.666076  12 H  s                15     -0.445436   2 C  s         
-    18      0.436557   2 C  pz               39      0.376754   9 H  s         
+     6      1.690626   1 C  s                45     -1.567719  10 C  s         
+    24     -0.895937   5 H  s                20     -0.817740   3 H  s         
+    39      0.801019   9 H  s                52      0.738823  12 H  s         
+    50      0.699529  11 H  s                22     -0.679194   4 H  s         
+    37      0.287025   8 H  s                 7     -0.283949   1 C  px        
 
- Vector   25  Occ=0.000000D+00  E= 2.407558D-01
-              MO Center= -3.0D-01,  6.8D-02,  1.7D-01, r^2= 4.5D+00
+ Vector   22  Occ=0.000000D+00  E= 1.903345D-01
+              MO Center=  5.4D-01, -3.0D-01,  1.7D-03, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.438372   2 C  s                 7     -0.969347   1 C  px        
-    50      0.949357  11 H  s                 6     -0.921501   1 C  s         
-    30     -0.795838   6 C  s                45     -0.751285  10 C  s         
-    31      0.721189   6 C  px               46      0.707148  10 C  px        
-    24      0.585982   5 H  s                32     -0.554854   6 C  py        
+    30      1.426246   6 C  s                37     -0.884195   8 H  s         
+    35     -0.860820   7 H  s                45     -0.815223  10 C  s         
+    39      0.769312   9 H  s                52      0.587205  12 H  s         
+    20      0.542015   3 H  s                24      0.537073   5 H  s         
+     6     -0.516764   1 C  s                22     -0.504159   4 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.440662D-01
-              MO Center=  2.0D-01, -1.3D-01,  2.5D-01, r^2= 5.8D+00
+ Vector   23  Occ=0.000000D+00  E= 2.000684D-01
+              MO Center= -3.9D-01, -2.7D-01,  1.2D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.406311   2 C  s                35      1.001504   7 H  s         
-    37     -0.998873   8 H  s                 8     -0.928930   1 C  py        
-    32      0.786797   6 C  py               22      0.769518   4 H  s         
-     6     -0.765304   1 C  s                52      0.664233  12 H  s         
-    31      0.637940   6 C  px               50     -0.630762  11 H  s         
+    30      1.119558   6 C  s                20     -0.924629   3 H  s         
+    22      0.892504   4 H  s                 9     -0.884476   1 C  pz        
+    35     -0.711116   7 H  s                50      0.643208  11 H  s         
+    37     -0.553918   8 H  s                48     -0.535096  10 C  pz        
+    39     -0.492593   9 H  s                45     -0.493277  10 C  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.440887D-01
-              MO Center=  3.1D-01,  1.7D-01,  7.1D-02, r^2= 4.5D+00
+ Vector   24  Occ=0.000000D+00  E= 2.047300D-01
+              MO Center= -7.0D-01,  5.5D-01, -5.6D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      2.314680   2 C  px               30     -1.357137   6 C  s         
-    46     -1.338204  10 C  px               32     -1.202435   6 C  py        
-    15      1.084862   2 C  s                31      1.048846   6 C  px        
-    52      1.015570  12 H  s                50     -1.001019  11 H  s         
-     6      0.945856   1 C  s                 7      0.855676   1 C  px        
+    50     -1.108153  11 H  s                39      1.064773   9 H  s         
+    20     -0.877819   3 H  s                48      0.840886  10 C  pz        
+    22      0.836140   4 H  s                 9     -0.687267   1 C  pz        
+    47      0.596529  10 C  py                8     -0.385483   1 C  py        
+    30     -0.269394   6 C  s                35      0.228170   7 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 3.945833D-01
-              MO Center=  1.4D-01,  9.2D-01, -2.2D-02, r^2= 3.5D+00
+ Vector   25  Occ=0.000000D+00  E= 2.349683D-01
+              MO Center=  2.5D-01, -5.4D-02,  1.2D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.827635   2 C  py               45     -2.430748  10 C  s         
-    47      2.345887  10 C  py               15      1.562198   2 C  s         
-    31     -1.151186   6 C  px               37      0.743368   8 H  s         
-     7      0.705775   1 C  px               30      0.676937   6 C  s         
-    48     -0.495864  10 C  pz               52     -0.493519  12 H  s         
+    52     -1.083784  12 H  s                24      1.006309   5 H  s         
+    46      0.870540  10 C  px               37      0.765589   8 H  s         
+    35     -0.703045   7 H  s                 8      0.636218   1 C  py        
+    22     -0.609913   4 H  s                50      0.541470  11 H  s         
+     7     -0.480825   1 C  px               32     -0.472363   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.443684D-01
-              MO Center= -1.5D-01, -4.2D-01,  2.1D-02, r^2= 3.5D+00
+ Vector   26  Occ=0.000000D+00  E= 2.495169D-01
+              MO Center= -2.5D-01, -3.7D-03, -1.0D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.517248   1 C  px                8     -0.462857   1 C  py        
-     3     -0.447532   1 C  px               31     -0.445030   6 C  px        
-    47      0.443851  10 C  py               43     -0.404867  10 C  py        
-    27      0.383875   6 C  px               21      0.364675   4 H  s         
-    32     -0.355993   6 C  py               39      0.331293   9 H  s         
+    15      2.845685   2 C  s                 6     -1.130833   1 C  s         
+    45     -1.044012  10 C  s                 7     -0.947305   1 C  px        
+    47      0.910588  10 C  py               30     -0.700665   6 C  s         
+    16     -0.598002   2 C  px                8     -0.566250   1 C  py        
+    48     -0.505860  10 C  pz               18     -0.342395   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.448702D-01
+              MO Center=  2.7D-01, -1.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.794361   2 C  py                7      1.293728   1 C  px        
+    16      1.269522   2 C  px               32     -1.154563   6 C  py        
+    37      1.125591   8 H  s                 6      1.112728   1 C  s         
+    45     -1.113563  10 C  s                47      1.113224  10 C  py        
+    35     -1.085668   7 H  s                18     -0.795118   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.342828D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.868732   6 C  s                16     -2.585596   2 C  px        
+    31     -2.396890   6 C  px               15     -2.323517   2 C  s         
+    17      1.204105   2 C  py               18     -1.192026   2 C  pz        
+    32      1.186980   6 C  py               33     -1.068381   6 C  pz        
+     8     -0.850528   1 C  py               46      0.810781  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.494443D-01
+              MO Center= -3.7D-01,  7.4D-02, -1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.604897  10 C  px                8      0.561800   1 C  py        
+    42      0.460621  10 C  px                4     -0.441670   1 C  py        
+     9     -0.377828   1 C  pz               23      0.370794   5 H  s         
+    51      0.353383  12 H  s                27     -0.314326   6 C  px        
+    47     -0.283497  10 C  py                5      0.274186   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.910836D-01
+              MO Center= -2.1D-01, -3.7D-01,  1.0D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.006976   1 C  px                3     -0.650901   1 C  px        
+    32     -0.612510   6 C  py               47      0.479673  10 C  py        
+    16      0.473730   2 C  px               46     -0.450988  10 C  px        
+    31     -0.412990   6 C  px               48     -0.374071  10 C  pz        
+    43     -0.322909  10 C  py               34     -0.309788   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.006742D-01
+              MO Center=  3.1D-01, -1.4D-01,  5.8D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.696710  10 C  py               29     -0.579836   6 C  pz        
+     9      0.557370   1 C  pz               33      0.486133   6 C  pz        
+    16     -0.410787   2 C  px               14     -0.404217   2 C  pz        
+    43     -0.399119  10 C  py                7     -0.312159   1 C  px        
+    17      0.296497   2 C  py               13     -0.273675   2 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.118699D-01
+              MO Center=  1.1D-01,  1.9D-01, -4.6D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.744070  10 C  py               16      0.731562   2 C  px        
+    48      0.679330  10 C  pz               15     -0.670279   2 C  s         
+     8      0.609525   1 C  py                7      0.541979   1 C  px        
+    43      0.501930  10 C  py               44     -0.456955  10 C  pz        
+    18      0.451349   2 C  pz               30     -0.443083   6 C  s         
+
+ Vector   33  Occ=0.000000D+00  E= 7.678931D-01
+              MO Center= -3.8D-01,  1.0D-01, -9.9D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.889707  10 C  pz                9      0.861250   1 C  pz        
+     8      0.558994   1 C  py               44      0.537736  10 C  pz        
+     5     -0.505010   1 C  pz               47     -0.490800  10 C  py        
+    19      0.343416   3 H  s                38     -0.344267   9 H  s         
+     4     -0.338402   1 C  py               21     -0.303041   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.116504D-01
+              MO Center=  7.0D-01, -3.7D-01,  3.9D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.808875   6 C  pz               29     -0.711153   6 C  pz        
+    32      0.496625   6 C  py               28     -0.441342   6 C  py        
+    17     -0.380773   2 C  py               14      0.360630   2 C  pz        
+    18     -0.340279   2 C  pz               16      0.318150   2 C  px        
+    48     -0.296803  10 C  pz                9     -0.260820   1 C  pz        
+
+ Vector   35  Occ=0.000000D+00  E= 8.404655D-01
+              MO Center=  9.8D-02, -1.7D-01,  9.8D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.027230   2 C  py               47      0.784185  10 C  py        
+    13     -0.645593   2 C  py                7      0.638958   1 C  px        
+    16      0.603346   2 C  px               48     -0.492131  10 C  pz        
+     8      0.470337   1 C  py               18     -0.424759   2 C  pz        
+    34      0.426138   7 H  s                23      0.382329   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.501540D-01
+              MO Center=  1.1D+00, -6.3D-01,  5.7D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.670549   8 H  s                31      0.637433   6 C  px        
+     7      0.554278   1 C  px               34     -0.543595   7 H  s         
+    12     -0.514364   2 C  px               30      0.499397   6 C  s         
+    27     -0.462279   6 C  px               46      0.346289  10 C  px        
+    16      0.318803   2 C  px               33      0.318611   6 C  pz        
+
+ Vector   37  Occ=0.000000D+00  E= 8.958652D-01
+              MO Center= -7.3D-02, -1.5D-02,  3.3D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.435030   2 C  px               18      1.422310   2 C  pz        
+    30     -1.227238   6 C  s                 9     -1.032023   1 C  pz        
+    46     -0.868310  10 C  px                6      0.722459   1 C  s         
+    45      0.719461  10 C  s                48     -0.673901  10 C  pz        
+    24      0.527714   5 H  s                52      0.518685  12 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.342694D-01
+              MO Center= -1.5D-01, -9.0D-03, -1.0D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.106883   1 C  py               16      1.107460   2 C  px        
+    17     -0.993371   2 C  py               48      0.983759  10 C  pz        
+    46     -0.847748  10 C  px                9      0.813075   1 C  pz        
+    30     -0.769493   6 C  s                47      0.703704  10 C  py        
+    50     -0.695679  11 H  s                22     -0.691030   4 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.727265D-01
+              MO Center= -5.6D-01,  1.6D-01, -3.2D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.971678   2 C  px               30     -0.787261   6 C  s         
+    18      0.556940   2 C  pz               19      0.497387   3 H  s         
+    38      0.499281   9 H  s                46     -0.492676  10 C  px        
+    21      0.481572   4 H  s                49      0.478889  11 H  s         
+     8      0.469519   1 C  py               17     -0.459058   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.942800D-01
+              MO Center=  1.2D-01, -1.1D-01,  9.8D-03, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.316391  10 C  px               17     -1.050106   2 C  py        
+     8      0.890068   1 C  py               52     -0.793091  12 H  s         
+    16     -0.782062   2 C  px               24      0.771837   5 H  s         
+     9     -0.763840   1 C  pz                6     -0.714807   1 C  s         
+    35      0.703176   7 H  s                37     -0.701451   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042330D+00
+              MO Center= -6.1D-01,  1.7D-01, -3.9D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.734081   3 H  s                18      0.692549   2 C  pz        
+    39      0.638601   9 H  s                50     -0.615922  11 H  s         
+    19     -0.585589   3 H  s                38     -0.566691   9 H  s         
+    49      0.523957  11 H  s                21      0.512386   4 H  s         
+    22     -0.499585   4 H  s                33     -0.413813   6 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053369D+00
+              MO Center=  7.9D-01, -5.0D-01,  4.7D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.427516   6 C  py               35      1.282826   7 H  s         
+    37     -1.233978   8 H  s                31      0.868884   6 C  px        
+    46     -0.768627  10 C  px               28     -0.711880   6 C  py        
+    22      0.651509   4 H  s                 8     -0.578809   1 C  py        
+    33     -0.569067   6 C  pz               52      0.527854  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077880D+00
+              MO Center= -8.7D-01,  2.8D-01, -6.9D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.037944   9 H  s                20      1.020095   3 H  s         
+    50      0.866158  11 H  s                22     -0.843311   4 H  s         
+    38      0.659436   9 H  s                19     -0.625172   3 H  s         
+     9      0.564944   1 C  pz               48     -0.531243  10 C  pz        
+    49     -0.500694  11 H  s                21      0.490162   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.088285D+00
+              MO Center= -2.2D-01, -2.4D-01,  1.6D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.835917   5 H  s                51     -0.675351  12 H  s         
+    24     -0.650861   5 H  s                32     -0.616780   6 C  py        
+    31     -0.492932   6 C  px               17     -0.475846   2 C  py        
+    46      0.459989  10 C  px               52      0.459818  12 H  s         
+     7     -0.416428   1 C  px               16     -0.407929   2 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.111357D+00
+              MO Center=  4.1D-01, -6.1D-02,  1.0D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.936172  12 H  s                24      0.903707   5 H  s         
+    51     -0.811714  12 H  s                23     -0.682146   5 H  s         
+    31      0.665294   6 C  px               37     -0.657127   8 H  s         
+    35     -0.615883   7 H  s                27     -0.413315   6 C  px        
+    30      0.406817   6 C  s                 6     -0.391159   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.146923D+00
+              MO Center= -6.5D-01,  3.6D-01, -3.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.864425  12 H  s                47     -0.813776  10 C  py        
+     8     -0.785400   1 C  py               24     -0.742949   5 H  s         
+    46     -0.614708  10 C  px               45     -0.580291  10 C  s         
+    50      0.542947  11 H  s                 6      0.537202   1 C  s         
+    49     -0.509298  11 H  s                21      0.506295   4 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167192D+00
+              MO Center=  2.0D-01, -1.9D-01,  1.8D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.734826   2 C  px               30     -1.660128   6 C  s         
+    31      1.390935   6 C  px               17     -1.364178   2 C  py        
+    18      1.290967   2 C  pz               15      0.714471   2 C  s         
+    35     -0.714081   7 H  s                37     -0.705017   8 H  s         
+    45      0.692401  10 C  s                 6      0.681672   1 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.424792D+00
+              MO Center=  4.9D-01, -3.2D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.296700   6 C  s                26     -1.251357   6 C  s         
+    11     -0.929732   2 C  s                15      0.899787   2 C  s         
+    16     -0.813113   2 C  px               37     -0.620459   8 H  s         
+    35     -0.595485   7 H  s                41     -0.543219  10 C  s         
+     2     -0.538875   1 C  s                45      0.537332  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.510731D+00
+              MO Center=  6.4D-01, -4.2D-01,  3.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.080797   2 C  py               32     -2.219679   6 C  py        
+    16      2.193524   2 C  px               45     -1.462151  10 C  s         
+    31     -1.404606   6 C  px               18     -1.336385   2 C  pz        
+     6      1.321890   1 C  s                33      0.989149   6 C  pz        
+     7      0.842993   1 C  px               35     -0.778781   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.743514D+00
+              MO Center=  4.6D-01, -2.6D-01,  1.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.708656   6 C  s                 6     -2.000677   1 C  s         
+    45     -1.830890  10 C  s                15     -1.772750   2 C  s         
+    16     -1.763529   2 C  px               26     -1.305572   6 C  s         
+    41      0.964822  10 C  s                 2      0.931953   1 C  s         
+    31     -0.887877   6 C  px               11      0.711190   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.910046D+00
+              MO Center=  5.2D-02, -6.4D-02,  2.9D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.943961   2 C  s                45     -2.770867  10 C  s         
+     6     -2.578500   1 C  s                30     -2.190523   6 C  s         
+    11     -1.628258   2 C  s                41      0.983877  10 C  s         
+     2      0.914416   1 C  s                 7     -0.593843   1 C  px        
+    31      0.572603   6 C  px               52      0.492504  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034138D+00
+              MO Center= -5.4D-01,  1.3D-01, -2.2D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.110245   1 C  s                45     -3.942711  10 C  s         
+    17      2.174914   2 C  py               16      1.600056   2 C  px        
+     2     -1.521530   1 C  s                41      1.464782  10 C  s         
+    18     -0.943382   2 C  pz               32     -0.854643   6 C  py        
+     7      0.756555   1 C  px               47      0.709604  10 C  py        
 
 
  center of mass
  --------------
- x =  -0.01640778 y =   0.07433040 z =   0.11198685
+ x =   0.16256982 y =  -0.23422573 z =   0.09583823
 
  moments of inertia (a.u.)
  ------------------
-         195.886751218427         -10.469212822741           7.581405685379
-         -10.469212822741         212.322983749832          18.915978476512
-           7.581405685379          18.915978476512         381.147930492216
+         214.455568465231         -22.330772065374         -23.121978315295
+         -22.330772065374         251.395497423085          78.281870115132
+         -23.121978315295          78.281870115132         342.039438232262
 
      Multipole analysis of the density
      ---------------------------------
@@ -135453,19 +232053,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.256673      0.400958      0.400958     -1.058589
-     1   0 1 0     -0.240034     -0.941045     -0.941045      1.642057
-     1   0 0 1     -0.061353     -1.570781     -1.570781      3.080209
+     1   1 0 0     -0.156780     -2.109194     -2.109194      4.061608
+     1   0 1 0      0.054509      3.517854      3.517854     -6.981199
+     1   0 0 1     -0.120138     -1.203023     -1.203023      2.285908
 
-     2   2 0 0    -19.255844    -74.143950    -74.143950    129.032056
-     2   1 1 0      0.735048     -3.559256     -3.559256      7.853560
-     2   1 0 1      0.168597      2.488929      2.488929     -4.809261
-     2   0 2 0    -20.385523    -68.535455    -68.535455    116.685388
-     2   0 1 1     -0.715924      5.663019      5.663019    -12.041963
-     2   0 0 2    -21.145232    -16.908747    -16.908747     12.672263
+     2   2 0 0    -19.088849    -71.317878    -71.317878    123.546907
+     2   1 1 0      0.265923     -6.870347     -6.870347     14.006616
+     2   1 0 1      0.137810     -7.010805     -7.010805     14.159419
+     2   0 2 0    -19.381005    -60.821462    -60.821462    102.261919
+     2   0 1 1     -0.773145     24.562932     24.562932    -49.899009
+     2   0 0 2    -20.447482    -31.758155    -31.758155     43.068828
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -135486,28 +232147,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.440907  -1.294925   0.311342    0.001726  -0.003722  -0.003065
-   2 C       0.016360   0.220621   0.301673    0.013012  -0.021755  -0.004355
-   3 H      -2.977904  -1.905830  -1.603566   -0.003330  -0.001902  -0.002476
-   4 H      -3.945540  -0.095559   1.041266    0.004196   0.000716  -0.001718
-   5 H      -2.272793  -2.999601   1.472453   -0.000335  -0.002204  -0.001851
-   6 C       2.363394  -1.262449   0.125234    0.003136  -0.005718   0.027348
-   7 H       2.394979  -3.136497   1.027703    0.003959  -0.003788   0.019555
-   8 H       4.112711  -0.200379   0.291569    0.001285  -0.000785  -0.002338
-   9 H       1.129497  -0.108761  -2.031855   -0.042154   0.057794  -0.011450
-  10 C       0.085848   2.758763  -0.205083    0.007175  -0.008312  -0.027132
-  11 H      -1.575332   3.890795   0.007242    0.007253  -0.006572   0.007239
-  12 H       1.927625   3.665825  -0.323598    0.004076  -0.003754   0.000243
+   1 C      -2.255788  -1.554324   0.367486   -0.000208   0.000351   0.000246
+   2 C       0.314155  -0.296585   0.234315   -0.000380   0.000332   0.001292
+   3 H      -2.875601  -2.045408  -1.552449    0.000970   0.000673  -0.000182
+   4 H      -3.678519  -0.264598   1.154560   -0.000878   0.000073  -0.000621
+   5 H      -2.211712  -3.277909   1.506460   -0.000227   0.000142  -0.000202
+   6 C       2.416766  -1.316220   1.181721   -0.000162  -0.000013   0.000236
+   7 H       2.431663  -3.119426   2.159979    0.001306  -0.000516  -0.000681
+   8 H       4.229421  -0.383548   0.949290   -0.000557   0.000212  -0.001268
+   9 H      -0.058341   1.716619  -3.253758    0.000535  -0.001827   0.000944
+  10 C       0.368250   2.143204  -1.267963   -0.000178  -0.000146   0.000644
+  11 H      -1.059523   3.488790  -0.595352    0.000095   0.000730  -0.000599
+  12 H       2.223926   3.047831  -1.176173   -0.000316  -0.000012   0.000192
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     5
- neb: final energy  -156.23213131682817     
+ neb: final energy  -156.37265999343913     
  neb: running bead                     6
 
                                  NWChem DFT Module
@@ -135517,6 +232178,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -135533,9 +232204,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -135564,7 +232235,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -135576,313 +232247,572 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    959.9
-   Time prior to 1st pass:    959.9
+   Time after variat. SCF:    151.0
+   Time prior to 1st pass:    151.0
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214184
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.944D+05 #integrals = 8.828D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1142228
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.2300337221 -2.77D+02  2.01D-04  3.95D-05   960.6
- d= 0,ls=0.0,diis     2   -156.2300432306 -9.51D-06  5.21D-05  1.94D-06   960.9
- d= 0,ls=0.0,diis     3   -156.2300430984  1.32D-07  3.00D-05  3.41D-06   961.2
- d= 0,ls=0.0,diis     4   -156.2300435224 -4.24D-07  9.19D-06  1.65D-07   961.5
- d= 0,ls=0.0,diis     5   -156.2300435429 -2.05D-08  3.28D-06  2.29D-08   961.8
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.2300435464 -3.45D-09  6.13D-07  8.11D-10   962.1
- d= 0,ls=0.0,diis     7   -156.2300435465 -1.23D-10  2.21D-07  3.72D-11   962.4
+ d= 0,ls=0.0,diis     1   -156.3728645564 -2.76D+02  3.32D-05  2.61D-06   151.1
+ d= 0,ls=0.0,diis     2   -156.3728651027 -5.46D-07  1.63D-05  3.33D-07   151.1
+ d= 0,ls=0.0,diis     3   -156.3728650920  1.06D-08  9.96D-06  4.27D-07   151.1
 
 
-         Total DFT energy =     -156.230043546509
-      One electron energy =     -446.348028607578
-           Coulomb energy =      194.326794194615
-    Exchange-Corr. energy =      -24.530517151543
- Nuclear repulsion energy =      120.321708017998
+         Total DFT energy =     -156.372865092025
+      One electron energy =     -444.580855116344
+           Coulomb energy =      193.556373891306
+    Exchange-Corr. energy =      -24.588924496499
+ Nuclear repulsion energy =      119.240540629511
 
- Numeric. integr. density =       31.999980587609
+ Numeric. integr. density =       31.999994525245
 
-     Total iterative time =      2.5s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009034D+01
-              MO Center=  1.3D+00, -6.8D-01,  2.2D-01, r^2= 2.9D-02
+ Vector    1  Occ=2.000000D+00  E=-1.013011D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.1D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985557   6 C  s         
+    10      0.985524   2 C  s                11      0.109952   2 C  s         
+    15     -0.094777   2 C  s                30      0.032917   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.436141D-01
-              MO Center=  1.1D-01,  8.1D-02, -3.7D-02, r^2= 1.5D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011323D+01
+              MO Center= -1.0D+00, -5.8D-01,  8.4D-02, r^2= 7.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.452184   2 C  s                45      0.184882  10 C  s         
-    10     -0.173707   2 C  s                 6      0.167523   1 C  s         
-    11      0.163923   2 C  s         
+     1      0.922853   1 C  s                40     -0.348414  10 C  s         
+     2      0.106120   1 C  s                 6     -0.091273   1 C  s         
+    41     -0.041879  10 C  s                45      0.040775  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.039868D-01
-              MO Center= -8.4D-01, -4.1D-01,  1.1D-01, r^2= 2.2D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011245D+01
+              MO Center=  2.2D-02,  8.9D-01, -5.7D-01, r^2= 7.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.574861   1 C  s                45     -0.200248  10 C  s         
-     1     -0.188637   1 C  s                 2      0.178774   1 C  s         
+    40      0.922417  10 C  s                 1      0.347303   1 C  s         
+    41      0.104416  10 C  s                45     -0.085114  10 C  s         
+     2      0.037515   1 C  s                 6     -0.026111   1 C  s         
+    10      0.025181   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.658925D-01
-              MO Center=  5.5D-01,  2.0D-01,  8.8D-02, r^2= 2.4D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010171D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.2D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.412055   6 C  s                45     -0.404972  10 C  s         
-    13     -0.176397   2 C  py               26      0.161091   6 C  s         
-    25     -0.157443   6 C  s         
+    25      0.985094   6 C  s                26      0.106428   6 C  s         
+    30     -0.080872   6 C  s                15      0.025139   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.309019D-01
-              MO Center=  3.4D-01,  3.7D-01,  4.3D-02, r^2= 3.6D+00
+ Vector    5  Occ=2.000000D+00  E=-8.028594D-01
+              MO Center=  1.1D-01, -1.3D-01,  5.7D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.461145   2 C  s                45     -0.326978  10 C  s         
-    30     -0.304131   6 C  s                43     -0.184625  10 C  py        
-     6     -0.163686   1 C  s         
+    15      0.333224   2 C  s                 6      0.240124   1 C  s         
+    45      0.239207  10 C  s                30      0.198623   6 C  s         
+    11      0.171580   2 C  s                10     -0.161971   2 C  s         
+    26      0.113277   6 C  s                25     -0.102609   6 C  s         
+    40     -0.100138  10 C  s                 1     -0.099479   1 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.764560D-01
-              MO Center= -2.1D-01, -2.0D-02, -1.6D-02, r^2= 3.0D+00
+ Vector    6  Occ=2.000000D+00  E=-6.900087D-01
+              MO Center= -5.1D-01,  3.6D-02, -1.8D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.186745   1 C  px               15      0.165842   2 C  s         
+     6      0.484166   1 C  s                45     -0.437469  10 C  s         
+     1     -0.158726   1 C  s                 2      0.150142   1 C  s         
+    40      0.143182  10 C  s                41     -0.135052  10 C  s         
+    13     -0.102925   2 C  py               23      0.096533   5 H  s         
+    12     -0.090194   2 C  px               19      0.089885   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.497295D-01
-              MO Center=  4.7D-02, -5.9D-02,  1.7D-01, r^2= 3.5D+00
+ Vector    7  Occ=2.000000D+00  E=-6.787033D-01
+              MO Center=  4.5D-01, -1.8D-01,  1.5D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.222200   1 C  py               27      0.199869   6 C  px        
-    30      0.183209   6 C  s                42     -0.163360  10 C  px        
-     8      0.158193   1 C  py        
+    30      0.416053   6 C  s                45     -0.328370  10 C  s         
+     6     -0.252487   1 C  s                26      0.172552   6 C  s         
+    25     -0.163651   6 C  s                12      0.156164   2 C  px        
+    40      0.107183  10 C  s                41     -0.102828  10 C  s         
+    34      0.095409   7 H  s                36      0.093896   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.323756D-01
-              MO Center= -5.4D-01, -3.8D-01,  6.7D-02, r^2= 2.9D+00
+ Vector    8  Occ=2.000000D+00  E=-5.206834D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.261423   1 C  pz                9      0.206633   1 C  pz        
-    28      0.176035   6 C  py               19     -0.156346   3 H  s         
+    15      0.463969   2 C  s                30     -0.282935   6 C  s         
+     6     -0.187908   1 C  s                45     -0.184829  10 C  s         
+    27     -0.178705   6 C  px                3      0.140517   1 C  px        
+    43     -0.139469  10 C  py               11      0.138765   2 C  s         
+    10     -0.134519   2 C  s                34     -0.127755   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.835478D-01
-              MO Center= -3.1D-01, -4.4D-01,  1.4D-01, r^2= 3.2D+00
+ Vector    9  Occ=2.000000D+00  E=-4.513698D-01
+              MO Center=  4.5D-01, -2.8D-01,  2.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.188206   1 C  pz               27      0.181732   6 C  px        
-    23      0.178490   5 H  s                24      0.174083   5 H  s         
-    12     -0.165310   2 C  px               28     -0.165209   6 C  py        
-    43     -0.161803  10 C  py                9      0.153237   1 C  pz        
+    28      0.221712   6 C  py                3     -0.174234   1 C  px        
+    13      0.154595   2 C  py               34     -0.151103   7 H  s         
+    32      0.142994   6 C  py               36      0.136024   8 H  s         
+    12      0.129049   2 C  px               42      0.129032  10 C  px        
+    27      0.128225   6 C  px               35     -0.121381   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.761649D-01
-              MO Center=  1.7D-01,  8.7D-02,  1.4D-01, r^2= 4.1D+00
+ Vector   10  Occ=2.000000D+00  E=-4.437761D-01
+              MO Center=  1.4D-01, -2.0D-01,  1.2D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.231182  10 C  px               28      0.215914   6 C  py        
-     4     -0.188287   1 C  py               46     -0.174538  10 C  px        
-    32      0.160207   6 C  py        
+     4      0.198514   1 C  py               27      0.193613   6 C  px        
+    12     -0.181489   2 C  px               42     -0.180062  10 C  px        
+    23     -0.155504   5 H  s                51     -0.145066  12 H  s         
+     8      0.142334   1 C  py               46     -0.132477  10 C  px        
+    30      0.123827   6 C  s                43     -0.122324  10 C  py        
 
- Vector   14  Occ=2.000000D+00  E=-3.604106D-01
-              MO Center= -4.9D-02,  2.6D-01,  5.3D-02, r^2= 3.4D+00
+ Vector   11  Occ=2.000000D+00  E=-4.298753D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.1D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12     -0.222895   2 C  px                3      0.220254   1 C  px        
-    42      0.201610  10 C  px                7      0.175939   1 C  px        
-    27      0.172569   6 C  px               52      0.162823  12 H  s         
-    46      0.159749  10 C  px        
+     5      0.210448   1 C  pz               44      0.209468  10 C  pz        
+     9      0.154643   1 C  pz               48      0.154899  10 C  pz        
+    38     -0.143070   9 H  s                19     -0.141279   3 H  s         
+    14      0.134209   2 C  pz               21      0.132872   4 H  s         
+    39     -0.131756   9 H  s                20     -0.130946   3 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.403194D-01
-              MO Center=  1.7D-02,  1.1D-01, -5.8D-02, r^2= 2.9D+00
+ Vector   12  Occ=2.000000D+00  E=-3.840101D-01
+              MO Center= -7.2D-01,  2.4D-01, -4.2D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.254427   2 C  py               43     -0.195803  10 C  py        
-    39     -0.191582   9 H  s                17      0.188465   2 C  py        
-    44      0.174998  10 C  pz        
+     5      0.242083   1 C  pz               44     -0.231975  10 C  pz        
+     9      0.193721   1 C  pz               48     -0.184909  10 C  pz        
+    38      0.171987   9 H  s                19     -0.167896   3 H  s         
+    39      0.156630   9 H  s                21      0.154067   4 H  s         
+    20     -0.152507   3 H  s                43     -0.151725  10 C  py        
 
- Vector   16  Occ=2.000000D+00  E=-1.742155D-01
-              MO Center=  6.5D-01,  2.2D-01, -1.1D-01, r^2= 2.6D+00
+ Vector   13  Occ=2.000000D+00  E=-3.693154D-01
+              MO Center=  4.9D-02, -6.3D-02,  5.2D-02, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.425745   6 C  pz               48     -0.399065  10 C  pz        
-    29      0.330612   6 C  pz               44     -0.309648  10 C  pz        
-    18      0.209545   2 C  pz               45      0.175146  10 C  s         
-    39      0.168293   9 H  s                14      0.152476   2 C  pz        
+    42      0.247869  10 C  px                4      0.197516   1 C  py        
+    46      0.195097  10 C  px               51      0.174579  12 H  s         
+    23     -0.171455   5 H  s                52      0.164549  12 H  s         
+    24     -0.162370   5 H  s                 8      0.155479   1 C  py        
+    28     -0.154233   6 C  py                5     -0.123939   1 C  pz        
 
- Vector   17  Occ=0.000000D+00  E= 2.234164D-02
-              MO Center=  4.2D-01, -2.8D-02, -2.2D-04, r^2= 2.9D+00
+ Vector   14  Occ=2.000000D+00  E=-3.652603D-01
+              MO Center= -9.0D-02, -2.0D-02, -2.0D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.634561   2 C  pz               33     -0.543833   6 C  pz        
-    45      0.389152  10 C  s                48     -0.351858  10 C  pz        
-    14      0.349678   2 C  pz               20      0.320756   3 H  s         
-    29     -0.291795   6 C  pz               30      0.280892   6 C  s         
-    44     -0.204188  10 C  pz               50     -0.173321  11 H  s         
+    12      0.230925   2 C  px               27     -0.208494   6 C  px        
+     3     -0.204711   1 C  px               42     -0.178674  10 C  px        
+     7     -0.157730   1 C  px               46     -0.153092  10 C  px        
+    16      0.145170   2 C  px               50      0.120650  11 H  s         
+    22      0.115424   4 H  s                31     -0.115054   6 C  px        
 
- Vector   18  Occ=0.000000D+00  E= 3.289114D-02
-              MO Center=  1.5D-01,  3.8D-01, -8.3D-01, r^2= 2.4D+00
+ Vector   15  Occ=2.000000D+00  E=-3.339397D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.229495   9 H  s                45     -0.544196  10 C  s         
-    18      0.446678   2 C  pz               20      0.401339   3 H  s         
-    48      0.395961  10 C  pz                6     -0.312097   1 C  s         
-    15     -0.298650   2 C  s                38      0.242772   9 H  s         
-    50      0.216650  11 H  s                14      0.197059   2 C  pz        
+    13      0.228241   2 C  py               43     -0.216455  10 C  py        
+     3     -0.201559   1 C  px               47     -0.168968  10 C  py        
+    17      0.157238   2 C  py               12      0.155719   2 C  px        
+     7     -0.154661   1 C  px                4     -0.153891   1 C  py        
+    35      0.153531   7 H  s                37     -0.153458   8 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 1.286377D-01
-              MO Center= -3.5D-01, -1.5D-01,  2.8D-01, r^2= 6.0D+00
+ Vector   16  Occ=2.000000D+00  E=-2.415192D-01
+              MO Center=  5.9D-01, -3.7D-01,  3.0D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.392161   1 C  s                24     -0.863371   5 H  s         
-    22     -0.852377   4 H  s                37     -0.645839   8 H  s         
-    52     -0.645166  12 H  s                30      0.593218   6 C  s         
-    45      0.548766  10 C  s                47      0.531360  10 C  py        
-    35     -0.489903   7 H  s                50     -0.486717  11 H  s         
+    33      0.330052   6 C  pz               29      0.303971   6 C  pz        
+    18      0.269859   2 C  pz               14      0.263084   2 C  pz        
+    32      0.180207   6 C  py               28      0.167532   6 C  py        
+    13      0.155630   2 C  py               17      0.152611   2 C  py        
+    39      0.128907   9 H  s                20      0.127775   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.615043D-01
-              MO Center= -5.1D-01,  5.8D-01,  1.2D-01, r^2= 5.2D+00
+ Vector   17  Occ=0.000000D+00  E= 3.534303D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.099924  11 H  s                46      0.867962  10 C  px        
-    52     -0.797337  12 H  s                22      0.731813   4 H  s         
-     7      0.697473   1 C  px               24     -0.665827   5 H  s         
-     6      0.608656   1 C  s                15     -0.442969   2 C  s         
-     8     -0.398601   1 C  py               35      0.362516   7 H  s         
+    33     -0.553504   6 C  pz               18      0.520328   2 C  pz        
+    14      0.319984   2 C  pz               17      0.312300   2 C  py        
+    32     -0.307351   6 C  py               29     -0.295199   6 C  pz        
+    39      0.292623   9 H  s                20      0.287599   3 H  s         
+    22     -0.236096   4 H  s                50     -0.223785  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.644652D-01
-              MO Center= -3.3D-01, -6.5D-01,  4.1D-01, r^2= 5.0D+00
+ Vector   18  Occ=0.000000D+00  E= 1.198734D-01
+              MO Center= -2.0D-01,  4.6D-02, -1.2D-01, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.933419   1 C  py               22     -0.935304   4 H  s         
-    24      0.934250   5 H  s                35      0.879018   7 H  s         
-    37     -0.725473   8 H  s                32      0.665666   6 C  py        
-     6      0.512185   1 C  s                45     -0.405863  10 C  s         
-    15     -0.325981   2 C  s                17      0.284553   2 C  py        
+     6      1.250443   1 C  s                45      1.228167  10 C  s         
+    52     -0.693348  12 H  s                24     -0.672107   5 H  s         
+    30      0.654455   6 C  s                22     -0.647415   4 H  s         
+    50     -0.635821  11 H  s                20     -0.627183   3 H  s         
+    39     -0.611970   9 H  s                37     -0.542273   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.766434D-01
-              MO Center= -2.6D-01, -1.3D-01, -1.7D-01, r^2= 6.3D+00
+ Vector   19  Occ=0.000000D+00  E= 1.582504D-01
+              MO Center= -1.3D-01,  2.3D-01, -1.5D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.611878   1 C  s                20     -1.155723   3 H  s         
-    37      0.814149   8 H  s                45     -0.766330  10 C  s         
-    52      0.750040  12 H  s                30     -0.720210   6 C  s         
-    22     -0.618521   4 H  s                24     -0.550133   5 H  s         
-    31     -0.454106   6 C  px               50      0.409795  11 H  s         
+    52     -0.851518  12 H  s                46      0.813968  10 C  px        
+    24     -0.726052   5 H  s                50      0.705369  11 H  s         
+    22      0.669579   4 H  s                39      0.642931   9 H  s         
+    37     -0.574888   8 H  s                20      0.560534   3 H  s         
+     8     -0.493037   1 C  py                7      0.449781   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 1.991021D-01
-              MO Center=  2.4D-01,  7.1D-01,  1.9D-02, r^2= 5.9D+00
+ Vector   20  Occ=0.000000D+00  E= 1.664324D-01
+              MO Center=  4.7D-01, -5.6D-01,  4.0D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.723084  10 C  s                52     -1.004820  12 H  s         
-    30     -0.988129   6 C  s                50     -0.969099  11 H  s         
-    35      0.697690   7 H  s                37      0.654225   8 H  s         
-    15     -0.635732   2 C  s                20     -0.610058   3 H  s         
-     9     -0.564521   1 C  pz               24      0.406894   5 H  s         
+    35      1.037833   7 H  s                37     -0.864090   8 H  s         
+    32      0.670148   6 C  py               24      0.602330   5 H  s         
+     6      0.556471   1 C  s                45     -0.557124  10 C  s         
+     8      0.543217   1 C  py               22     -0.443008   4 H  s         
+    20     -0.424298   3 H  s                50      0.384527  11 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.058813D-01
-              MO Center= -3.3D-01, -8.6D-01,  2.9D-02, r^2= 5.2D+00
+ Vector   21  Occ=0.000000D+00  E= 1.834139D-01
+              MO Center= -6.0D-01,  6.2D-02, -3.0D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.389034   6 C  s                20     -1.179773   3 H  s         
-     9     -1.086331   1 C  pz               35     -0.862887   7 H  s         
-    24      0.769505   5 H  s                22      0.668246   4 H  s         
-    37     -0.665471   8 H  s                15     -0.456923   2 C  s         
-    18      0.390039   2 C  pz               39      0.383191   9 H  s         
+     6      1.681836   1 C  s                45     -1.575592  10 C  s         
+    24     -0.893182   5 H  s                20     -0.800865   3 H  s         
+    39      0.794554   9 H  s                52      0.750882  12 H  s         
+    50      0.704292  11 H  s                22     -0.691353   4 H  s         
+     7     -0.290581   1 C  px               37      0.284426   8 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 2.403339D-01
-              MO Center= -1.6D-01, -2.3D-01,  2.1D-01, r^2= 4.4D+00
+ Vector   22  Occ=0.000000D+00  E= 1.913237D-01
+              MO Center=  5.9D-01, -3.5D-01,  6.4D-02, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.509267   2 C  s                 6     -0.962509   1 C  s         
-    35      0.915324   7 H  s                47      0.867677  10 C  py        
-     8     -0.804650   1 C  py               45     -0.798509  10 C  s         
-    30     -0.769088   6 C  s                 7     -0.624927   1 C  px        
-    31      0.621313   6 C  px               22      0.553091   4 H  s         
+    30      1.485305   6 C  s                35     -0.900104   7 H  s         
+    37     -0.899320   8 H  s                45     -0.810277  10 C  s         
+    39      0.720329   9 H  s                52      0.604198  12 H  s         
+    24      0.562569   5 H  s                 6     -0.553094   1 C  s         
+    20      0.522317   3 H  s                22     -0.474376   4 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.444212D-01
-              MO Center= -3.3D-04,  3.2D-01,  1.9D-01, r^2= 5.9D+00
+ Vector   23  Occ=0.000000D+00  E= 1.994166D-01
+              MO Center= -4.0D-01, -1.6D-01,  5.9D-02, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.270642   2 C  s                46      1.037444  10 C  px        
-    50      1.025807  11 H  s                52     -1.008684  12 H  s         
-     7     -0.873412   1 C  px               24      0.770213   5 H  s         
-     6     -0.702941   1 C  s                37      0.688932   8 H  s         
-    35     -0.681870   7 H  s                32     -0.654864   6 C  py        
+    30      1.064231   6 C  s                20     -0.899635   3 H  s         
+    22      0.878309   4 H  s                 9     -0.864827   1 C  pz        
+    50      0.715774  11 H  s                35     -0.673891   7 H  s         
+    48     -0.594987  10 C  pz               39     -0.569980   9 H  s         
+    37     -0.534482   8 H  s                45     -0.473845  10 C  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.444097D-01
-              MO Center=  2.9D-01,  2.1D-01,  6.7D-02, r^2= 4.5D+00
+ Vector   24  Occ=0.000000D+00  E= 2.043865D-01
+              MO Center= -7.8D-01,  5.0D-01, -5.4D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.732015   2 C  py               16      1.539716   2 C  px        
-    47      1.487644  10 C  py               32     -1.434041   6 C  py        
-    45     -1.357734  10 C  s                 7      1.139126   1 C  px        
-    15      1.111599   2 C  s                37      1.006714   8 H  s         
-    35     -0.998079   7 H  s                 6      0.942601   1 C  s         
+    50     -1.082965  11 H  s                39      1.046527   9 H  s         
+    20     -0.909822   3 H  s                22      0.883482   4 H  s         
+    48      0.827696  10 C  pz                9     -0.719199   1 C  pz        
+    47      0.571859  10 C  py                8     -0.413178   1 C  py        
+    44      0.212213  10 C  pz               46     -0.198969  10 C  px        
 
- Vector   28  Occ=0.000000D+00  E= 3.943345D-01
-              MO Center=  8.3D-01, -3.1D-01,  1.6D-01, r^2= 3.6D+00
+ Vector   25  Occ=0.000000D+00  E= 2.350691D-01
+              MO Center=  2.6D-01, -6.8D-02,  1.1D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.399963   6 C  s                16      2.242625   2 C  px        
-    31      2.188497   6 C  px               17     -1.764347   2 C  py        
-    15      1.515124   2 C  s                32     -0.987648   6 C  py        
-    47     -0.854821  10 C  py                8      0.826322   1 C  py        
-    46     -0.807606  10 C  px               52      0.750116  12 H  s         
+    52     -1.086489  12 H  s                24      1.009874   5 H  s         
+    46      0.878654  10 C  px               37      0.771982   8 H  s         
+    35     -0.699000   7 H  s                 8      0.619352   1 C  py        
+    22     -0.587239   4 H  s                50      0.532108  11 H  s         
+     7     -0.499325   1 C  px               32     -0.476147   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.444826D-01
-              MO Center= -4.4D-01,  8.7D-02, -5.5D-02, r^2= 3.5D+00
+ Vector   26  Occ=0.000000D+00  E= 2.490886D-01
+              MO Center= -2.5D-01,  1.4D-03, -1.0D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.621703   1 C  py               46     -0.540581  10 C  px        
-     4     -0.482939   1 C  py               42      0.404521  10 C  px        
-    31      0.391429   6 C  px               23      0.367037   5 H  s         
-     9     -0.358143   1 C  pz               27     -0.357500   6 C  px        
-    39      0.331586   9 H  s                49     -0.284914  11 H  s         
+    15      2.843670   2 C  s                 6     -1.128473   1 C  s         
+    45     -1.048099  10 C  s                 7     -0.933801   1 C  px        
+    47      0.912385  10 C  py               30     -0.693079   6 C  s         
+    16     -0.598881   2 C  px                8     -0.579924   1 C  py        
+    48     -0.517749  10 C  pz               18     -0.331346   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.447341D-01
+              MO Center=  2.7D-01, -1.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.796459   2 C  py                7      1.295769   1 C  px        
+    16      1.264576   2 C  px               32     -1.150510   6 C  py        
+    37      1.121829   8 H  s                 6      1.114392   1 C  s         
+    45     -1.109293  10 C  s                47      1.111283  10 C  py        
+    35     -1.087782   7 H  s                18     -0.796932   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.349871D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.862729   6 C  s                16     -2.578458   2 C  px        
+    31     -2.393910   6 C  px               15     -2.325487   2 C  s         
+    17      1.200155   2 C  py               18     -1.204086   2 C  pz        
+    32      1.177469   6 C  py               33     -1.092221   6 C  pz        
+     8     -0.848470   1 C  py               46      0.811182  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.492740D-01
+              MO Center= -3.7D-01,  7.6D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.611305  10 C  px                8      0.565769   1 C  py        
+    42      0.463778  10 C  px                4     -0.443521   1 C  py        
+     9     -0.374664   1 C  pz               23      0.369958   5 H  s         
+    51      0.354606  12 H  s                27     -0.310834   6 C  px        
+    47     -0.275389  10 C  py                5      0.273162   1 C  pz        
+
+ Vector   30  Occ=0.000000D+00  E= 6.914021D-01
+              MO Center= -1.7D-01, -3.2D-01,  8.5D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.983934   1 C  px                3     -0.634388   1 C  px        
+    32     -0.612248   6 C  py               47      0.522634  10 C  py        
+    46     -0.442048  10 C  px               16      0.436298   2 C  px        
+    31     -0.413863   6 C  px               48     -0.383053  10 C  pz        
+    43     -0.347619  10 C  py               34     -0.312088   7 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 7.010266D-01
+              MO Center=  3.1D-01, -1.9D-01,  8.6D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.626388  10 C  py               29     -0.578723   6 C  pz        
+     9      0.551643   1 C  pz               33      0.483281   6 C  pz        
+    14     -0.420567   2 C  pz               16     -0.369346   2 C  px        
+    43     -0.358411  10 C  py                7     -0.318142   1 C  px        
+    13     -0.282027   2 C  py               48      0.283375  10 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.110188D-01
+              MO Center=  8.1D-02,  1.9D-01, -6.5D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47     -0.777153  10 C  py               16      0.768158   2 C  px        
+    15     -0.689163   2 C  s                48      0.662247  10 C  pz        
+     8      0.609697   1 C  py                7      0.580092   1 C  px        
+    43      0.517414  10 C  py               18      0.461288   2 C  pz        
+    30     -0.462562   6 C  s                44     -0.445067  10 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.678435D-01
+              MO Center= -3.8D-01,  9.4D-02, -1.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.885105  10 C  pz                9      0.872894   1 C  pz        
+     8      0.551091   1 C  py               44      0.530624  10 C  pz        
+     5     -0.510161   1 C  pz               47     -0.491786  10 C  py        
+    19      0.339619   3 H  s                38     -0.339974   9 H  s         
+     4     -0.332966   1 C  py               21     -0.306716   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.119371D-01
+              MO Center=  7.1D-01, -3.9D-01,  3.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.818906   6 C  pz               29     -0.716926   6 C  pz        
+    32      0.496031   6 C  py               28     -0.438545   6 C  py        
+    18     -0.382095   2 C  pz               14      0.376392   2 C  pz        
+    17     -0.359879   2 C  py               16      0.276423   2 C  px        
+    48     -0.266285  10 C  pz               13      0.257904   2 C  py        
+
+ Vector   35  Occ=0.000000D+00  E= 8.405846D-01
+              MO Center=  6.9D-02, -1.7D-01,  8.3D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.038035   2 C  py               47      0.795233  10 C  py        
+     7      0.656814   1 C  px               13     -0.643235   2 C  py        
+    16      0.601691   2 C  px               48     -0.482482  10 C  pz        
+     8      0.471528   1 C  py               18     -0.447681   2 C  pz        
+    34      0.411124   7 H  s                23      0.387185   5 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.499041D-01
+              MO Center=  1.2D+00, -6.4D-01,  5.8D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.673409   8 H  s                31      0.651004   6 C  px        
+    34     -0.556662   7 H  s                 7      0.536757   1 C  px        
+    12     -0.504181   2 C  px               30      0.498155   6 C  s         
+    27     -0.465711   6 C  px               46      0.341209  10 C  px        
+    33      0.314743   6 C  pz               16      0.304391   2 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.980709D-01
+              MO Center= -8.2D-02,  4.4D-03,  6.1D-03, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.545496   2 C  px               18      1.347340   2 C  pz        
+    30     -1.307512   6 C  s                 9     -0.984444   1 C  pz        
+    46     -0.944984  10 C  px                6      0.755510   1 C  s         
+    45      0.736042  10 C  s                48     -0.639395  10 C  pz        
+     8      0.556627   1 C  py               24      0.554443   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.327931D-01
+              MO Center= -1.4D-01, -1.5D-02, -1.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.052880   1 C  py               48      1.040637  10 C  pz        
+    16      0.985202   2 C  px               17     -0.966200   2 C  py        
+     9      0.895524   1 C  pz               18     -0.795284   2 C  pz        
+    46     -0.766237  10 C  px               47      0.717186  10 C  py        
+    50     -0.675232  11 H  s                22     -0.669172   4 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.724988D-01
+              MO Center= -5.6D-01,  1.8D-01, -3.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.968156   2 C  px               30     -0.779902   6 C  s         
+    18      0.535778   2 C  pz               38      0.499457   9 H  s         
+    19      0.494627   3 H  s                46     -0.496492  10 C  px        
+    21      0.483104   4 H  s                49      0.483070  11 H  s         
+     8      0.462624   1 C  py               17     -0.457855   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.940819D-01
+              MO Center=  1.2D-01, -1.2D-01,  1.9D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.313627  10 C  px               17     -1.051027   2 C  py        
+     8      0.907216   1 C  py               52     -0.782577  12 H  s         
+    24      0.774424   5 H  s                16     -0.767124   2 C  px        
+     9     -0.750516   1 C  pz                6     -0.708734   1 C  s         
+    35      0.703673   7 H  s                37     -0.701202   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042620D+00
+              MO Center= -6.5D-01,  2.0D-01, -4.0D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.720527   3 H  s                18      0.691277   2 C  pz        
+    39      0.645361   9 H  s                50     -0.625203  11 H  s         
+    19     -0.583343   3 H  s                38     -0.572292   9 H  s         
+    22     -0.536924   4 H  s                49      0.534031  11 H  s         
+    21      0.527321   4 H  s                33     -0.392351   6 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053157D+00
+              MO Center=  8.4D-01, -5.2D-01,  4.8D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.442799   6 C  py               35      1.298017   7 H  s         
+    37     -1.256281   8 H  s                31      0.895701   6 C  px        
+    46     -0.764941  10 C  px               28     -0.719293   6 C  py        
+    22      0.600734   4 H  s                33     -0.589182   6 C  pz        
+     8     -0.575049   1 C  py               52      0.512352  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077543D+00
+              MO Center= -9.2D-01,  3.0D-01, -6.6D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.022608   9 H  s                20      1.017195   3 H  s         
+    50      0.887807  11 H  s                22     -0.871786   4 H  s         
+    38      0.644412   9 H  s                19     -0.624137   3 H  s         
+     9      0.574077   1 C  pz               48     -0.544788  10 C  pz        
+    49     -0.518351  11 H  s                21      0.512152   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.087710D+00
+              MO Center= -1.8D-01, -2.0D-01,  1.3D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.825662   5 H  s                51     -0.701219  12 H  s         
+    24     -0.642914   5 H  s                32     -0.606239   6 C  py        
+    52      0.496227  12 H  s                17     -0.485529   2 C  py        
+    31     -0.474010   6 C  px               46      0.450415  10 C  px        
+     7     -0.409944   1 C  px               16     -0.406752   2 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110709D+00
+              MO Center=  4.0D-01, -9.4D-02,  1.1D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.944884  12 H  s                24      0.910472   5 H  s         
+    51     -0.804099  12 H  s                23     -0.699579   5 H  s         
+    31      0.673778   6 C  px               37     -0.660036   8 H  s         
+    35     -0.609302   7 H  s                27     -0.415643   6 C  px        
+    30      0.394718   6 C  s                 6     -0.373018   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.146428D+00
+              MO Center= -6.7D-01,  3.4D-01, -3.8D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.857160  12 H  s                 8      0.798264   1 C  py        
+    47      0.788249  10 C  py               24      0.753149   5 H  s         
+    46      0.626338  10 C  px               45      0.586444  10 C  s         
+     6     -0.538031   1 C  s                50     -0.524533  11 H  s         
+    21     -0.507268   4 H  s                49      0.503947  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167400D+00
+              MO Center=  2.2D-01, -1.9D-01,  1.7D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.739077   2 C  px               30     -1.660700   6 C  s         
+    31      1.390390   6 C  px               17     -1.354789   2 C  py        
+    18      1.307314   2 C  pz               15      0.717747   2 C  s         
+    35     -0.715278   7 H  s                37     -0.712039   8 H  s         
+     6      0.689767   1 C  s                45      0.685435  10 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.424216D+00
+              MO Center=  4.9D-01, -3.2D-01,  2.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.293603   6 C  s                26     -1.249832   6 C  s         
+    11     -0.930687   2 C  s                15      0.902209   2 C  s         
+    16     -0.809252   2 C  px               37     -0.618326   8 H  s         
+    35     -0.596634   7 H  s                41     -0.543474  10 C  s         
+     2     -0.538885   1 C  s                45      0.531849  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.511193D+00
+              MO Center=  6.4D-01, -4.2D-01,  3.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.082969   2 C  py               32     -2.210066   6 C  py        
+    16      2.188153   2 C  px               45     -1.439294  10 C  s         
+    31     -1.414042   6 C  px               18     -1.341842   2 C  pz        
+     6      1.328937   1 C  s                33      0.984708   6 C  pz        
+     7      0.850817   1 C  px               35     -0.770732   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742463D+00
+              MO Center=  4.5D-01, -2.6D-01,  1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.716034   6 C  s                 6     -1.977791   1 C  s         
+    45     -1.845650  10 C  s                15     -1.778856   2 C  s         
+    16     -1.744109   2 C  px               26     -1.308027   6 C  s         
+    41      0.962394  10 C  s                 2      0.930055   1 C  s         
+    31     -0.900392   6 C  px               11      0.713110   2 C  s         
+
+ Vector   51  Occ=0.000000D+00  E= 1.910813D+00
+              MO Center=  4.7D-02, -7.4D-02,  2.5D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.937391   2 C  s                45     -2.749141  10 C  s         
+     6     -2.606298   1 C  s                30     -2.185846   6 C  s         
+    11     -1.625975   2 C  s                41      0.976764  10 C  s         
+     2      0.927151   1 C  s                 7     -0.598016   1 C  px        
+    31      0.572548   6 C  px               52      0.495719  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034298D+00
+              MO Center= -5.4D-01,  1.4D-01, -2.3D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.099118   1 C  s                45     -3.964297  10 C  s         
+    17      2.189439   2 C  py               16      1.600062   2 C  px        
+     2     -1.515411   1 C  s                41      1.469123  10 C  s         
+    18     -0.955121   2 C  pz               32     -0.863811   6 C  py        
+     7      0.756547   1 C  px               47      0.709424  10 C  py        
 
 
  center of mass
  --------------
- x =   0.02190429 y =   0.00782011 z =   0.12166940
+ x =   0.16264349 y =  -0.23539473 z =   0.08993212
 
  moments of inertia (a.u.)
  ------------------
-         196.332903625511         -11.870240368889          -1.047733116814
-         -11.870240368889         216.622848524877          33.718103251685
-          -1.047733116814          33.718103251685         376.870130046143
+         215.098659653600         -22.321437710561         -23.332262265022
+         -22.321437710561         251.492778658453          78.636944986709
+         -23.332262265022          78.636944986709         342.019512028337
 
      Multipole analysis of the density
      ---------------------------------
@@ -135891,19 +232821,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.333124     -0.100998     -0.100998     -0.131127
-     1   0 1 0     -0.119014     -0.076481     -0.076481      0.033948
-     1   0 0 1     -0.084009     -1.700197     -1.700197      3.316386
+     1   1 0 0     -0.158016     -2.106156     -2.106156      4.054295
+     1   0 1 0      0.059326      3.529570      3.529570     -6.999815
+     1   0 0 1     -0.112751     -1.122166     -1.122166      2.131580
 
-     2   2 0 0    -19.300959    -73.966232    -73.966232    128.631505
-     2   1 1 0      0.678133     -4.082757     -4.082757      8.843646
-     2   1 0 1     -0.442935     -0.263354     -0.263354      0.083772
-     2   0 2 0    -20.054411    -67.302464    -67.302464    114.550517
-     2   0 1 1      0.311330     10.410770     10.410770    -20.510209
-     2   0 0 2    -21.455676    -18.352354    -18.352354     15.249033
+     2   2 0 0    -19.093533    -71.229718    -71.229718    123.365904
+     2   1 1 0      0.266359     -6.866807     -6.866807     13.999973
+     2   1 0 1      0.156159     -7.067777     -7.067777     14.291713
+     2   0 2 0    -19.386847    -60.915919    -60.915919    102.444992
+     2   0 1 1     -0.789271     24.658734     24.658734    -50.106739
+     2   0 0 2    -20.429946    -31.869273    -31.869273     43.308601
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -135924,28 +232915,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.426762  -1.319632   0.314485   -0.001821   0.002504  -0.003828
-   2 C       0.137365   0.008804   0.327305   -0.010995   0.020245  -0.009429
-   3 H      -2.983853  -1.896149  -1.604791   -0.002895  -0.002320  -0.002344
-   4 H      -3.920441  -0.085220   1.040277   -0.001798   0.000301  -0.002228
-   5 H      -2.294255  -3.014782   1.474267    0.002832   0.002645  -0.001998
-   6 C       2.378665  -1.293703   0.407747   -0.000049   0.004018  -0.028523
-   7 H       2.437229  -3.196008   1.091161   -0.002378   0.010634   0.004762
-   8 H       4.120792  -0.211067   0.265333   -0.001199   0.005249  -0.001166
-   9 H       0.750726   0.554682  -2.130105    0.027402  -0.063566   0.006667
-  10 C       0.139214   2.672429  -0.465169   -0.006267   0.010783   0.023678
-  11 H      -1.541340   3.813033  -0.031597   -0.003125   0.008822   0.016973
-  12 H       1.929122   3.662069  -0.294362    0.000293   0.000683  -0.002565
+   1 C      -2.253070  -1.557981   0.364138   -0.000179   0.000271   0.000326
+   2 C       0.317347  -0.302634   0.216911   -0.000311   0.000174   0.001134
+   3 H      -2.896803  -2.029099  -1.552398    0.000999   0.000706  -0.000118
+   4 H      -3.661843  -0.271344   1.181338   -0.000758   0.000119  -0.000495
+   5 H      -2.200644  -3.291723   1.487809   -0.000268   0.000047  -0.000121
+   6 C       2.415914  -1.315557   1.181923   -0.000130  -0.000064   0.000502
+   7 H       2.425213  -3.114276   2.169822    0.001381  -0.000681  -0.000519
+   8 H       4.230451  -0.383425   0.962752   -0.000488   0.000116  -0.000974
+   9 H      -0.114084   1.754642  -3.258901    0.000244  -0.000870   0.000434
+  10 C       0.365123   2.144390  -1.276906   -0.000196  -0.000215   0.000397
+  11 H      -1.032274   3.498868  -0.559071    0.000022   0.000571  -0.000776
+  12 H       2.232394   3.027236  -1.216160   -0.000316  -0.000175   0.000210
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     6
- neb: final energy  -156.23004354650891     
+ neb: final energy  -156.37286509202517     
  neb: running bead                     7
 
                                  NWChem DFT Module
@@ -135955,6 +232946,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -135971,9 +232972,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -136002,7 +233003,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -136014,313 +233015,572 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    963.1
-   Time prior to 1st pass:    963.1
+   Time after variat. SCF:    151.5
+   Time prior to 1st pass:    151.5
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214184
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.943D+05 #integrals = 8.851D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1142228
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3208851764 -2.77D+02  1.24D-04  2.77D-05   963.7
- d= 0,ls=0.0,diis     2   -156.3208915229 -6.35D-06  3.11D-05  6.89D-07   964.0
- d= 0,ls=0.0,diis     3   -156.3208915283 -5.41D-09  1.55D-05  9.53D-07   964.3
- d= 0,ls=0.0,diis     4   -156.3208916516 -1.23D-07  3.59D-06  3.60D-08   964.6
- d= 0,ls=0.0,diis     5   -156.3208916555 -3.95D-09  1.35D-06  6.51D-09   964.8
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3208916564 -8.67D-10  2.62D-07  1.16D-10   965.1
- d= 0,ls=0.0,diis     7   -156.3208916564 -2.13D-11  4.44D-08  1.80D-12   965.4
+ d= 0,ls=0.0,diis     1   -156.3730178361 -2.76D+02  2.98D-05  2.06D-06   151.5
+ d= 0,ls=0.0,diis     2   -156.3730182733 -4.37D-07  1.60D-05  3.14D-07   151.6
+ d= 0,ls=0.0,diis     3   -156.3730182617  1.16D-08  9.71D-06  4.11D-07   151.6
 
 
-         Total DFT energy =     -156.320891656427
-      One electron energy =     -446.986507439680
-           Coulomb energy =      194.740720901883
-    Exchange-Corr. energy =      -24.586917914698
- Nuclear repulsion energy =      120.511812796068
+         Total DFT energy =     -156.373018261697
+      One electron energy =     -444.572074034108
+           Coulomb energy =      193.551900687632
+    Exchange-Corr. energy =      -24.588884274702
+ Nuclear repulsion energy =      119.236039359482
 
- Numeric. integr. density =       32.000017803629
+ Numeric. integr. density =       31.999995282783
 
-     Total iterative time =      2.3s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009324D+01
-              MO Center=  1.3D+00, -6.7D-01,  3.0D-01, r^2= 2.9D-02
+ Vector    1  Occ=2.000000D+00  E=-1.013010D+01
+              MO Center=  1.7D-01, -1.6D-01,  1.1D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985411   6 C  s         
+    10      0.985520   2 C  s                11      0.109945   2 C  s         
+    15     -0.094782   2 C  s                30      0.032960   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.219899D-01
-              MO Center=  9.0D-02,  8.6D-02,  1.7D-02, r^2= 1.6D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011319D+01
+              MO Center= -9.6D-01, -5.0D-01,  4.9D-02, r^2= 9.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.372486   2 C  s                45      0.253867  10 C  s         
-     6      0.191816   1 C  s                10     -0.163982   2 C  s         
-    11      0.162704   2 C  s                30      0.159935   6 C  s         
+     1      0.901922   1 C  s                40     -0.399597  10 C  s         
+     2      0.103845   1 C  s                 6     -0.089658   1 C  s         
+    41     -0.047665  10 C  s                45      0.045488  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.960226D-01
-              MO Center= -7.9D-01, -2.7D-01,  7.2D-02, r^2= 2.4D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011250D+01
+              MO Center= -3.2D-02,  8.1D-01, -5.3D-01, r^2= 9.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.559474   1 C  s                45     -0.299505  10 C  s         
-     1     -0.182921   1 C  s                 2      0.172907   1 C  s         
+    40      0.901425  10 C  s                 1      0.398509   1 C  s         
+    41      0.101911  10 C  s                45     -0.082775  10 C  s         
+     2      0.043409   1 C  s                 6     -0.031139   1 C  s         
+    10      0.025950   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.731726D-01
-              MO Center=  5.7D-01,  9.2D-02,  7.8D-02, r^2= 2.5D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010174D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.423344   6 C  s                45     -0.400750  10 C  s         
-    26      0.170499   6 C  s                25     -0.164001   6 C  s         
+    25      0.985092   6 C  s                26      0.106428   6 C  s         
+    30     -0.080898   6 C  s                15      0.025154   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.185369D-01
-              MO Center=  3.3D-01,  8.5D-02,  9.8D-02, r^2= 3.7D+00
+ Vector    5  Occ=2.000000D+00  E=-8.028345D-01
+              MO Center=  1.1D-01, -1.3D-01,  5.6D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.476983   2 C  s                30     -0.285431   6 C  s         
-    45     -0.248730  10 C  s                 6     -0.181418   1 C  s         
-    43     -0.180918  10 C  py               27     -0.169248   6 C  px        
+    15      0.333059   2 C  s                 6      0.240058   1 C  s         
+    45      0.239209  10 C  s                30      0.198836   6 C  s         
+    11      0.171646   2 C  s                10     -0.161987   2 C  s         
+    26      0.113354   6 C  s                25     -0.102687   6 C  s         
+    40     -0.100028  10 C  s                 1     -0.099517   1 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.655711D-01
-              MO Center= -5.7D-02,  2.9D-01, -6.3D-02, r^2= 3.2D+00
+ Vector    6  Occ=2.000000D+00  E=-6.900294D-01
+              MO Center= -5.0D-01,  5.3D-02, -1.9D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.180535  10 C  py               49      0.154613  11 H  s         
+     6      0.480400   1 C  s                45     -0.442134  10 C  s         
+     1     -0.157472   1 C  s                 2      0.148931   1 C  s         
+    40      0.144739  10 C  s                41     -0.136572  10 C  s         
+    13     -0.104314   2 C  py               23      0.095988   5 H  s         
+    51     -0.090430  12 H  s                19      0.088963   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.459524D-01
-              MO Center=  1.5D-01, -7.1D-02,  1.7D-01, r^2= 3.5D+00
+ Vector    7  Occ=2.000000D+00  E=-6.786963D-01
+              MO Center=  4.4D-01, -1.9D-01,  1.5D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.208467   1 C  py               42     -0.192957  10 C  px        
-    12     -0.189254   2 C  px               27      0.181119   6 C  px        
-    30      0.157586   6 C  s         
+    30      0.416309   6 C  s                45     -0.322008  10 C  s         
+     6     -0.259746   1 C  s                26      0.172695   6 C  s         
+    25     -0.163774   6 C  s                12      0.157230   2 C  px        
+    40      0.105150  10 C  s                41     -0.100935  10 C  s         
+    34      0.095367   7 H  s                36      0.094139   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.321420D-01
-              MO Center= -1.3D-01, -2.1D-01,  6.2D-02, r^2= 3.2D+00
+ Vector    8  Occ=2.000000D+00  E=-5.206819D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.210216   6 C  py               44      0.167867  10 C  pz        
-    21      0.153715   4 H  s         
+    15      0.463908   2 C  s                30     -0.282831   6 C  s         
+     6     -0.187672   1 C  s                45     -0.185026  10 C  s         
+    27     -0.178258   6 C  px                3      0.140290   1 C  px        
+    43     -0.139723  10 C  py               11      0.138810   2 C  s         
+    10     -0.134533   2 C  s                34     -0.127536   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.926330D-01
-              MO Center= -7.7D-01, -3.3D-01, -1.1D-01, r^2= 3.0D+00
+ Vector    9  Occ=2.000000D+00  E=-4.514452D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.308649   1 C  pz                9      0.246062   1 C  pz        
-    19     -0.206536   3 H  s                20     -0.194854   3 H  s         
+    28      0.219913   6 C  py                3     -0.174119   1 C  px        
+    13      0.156159   2 C  py               34     -0.149721   7 H  s         
+    32      0.141897   6 C  py               36      0.137631   8 H  s         
+    27      0.132193   6 C  px               12      0.125957   2 C  px        
+    42      0.126314  10 C  px               35     -0.120434   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.735192D-01
-              MO Center= -1.5D-01, -2.6D-01,  2.4D-01, r^2= 3.9D+00
+ Vector   10  Occ=2.000000D+00  E=-4.437270D-01
+              MO Center=  1.5D-01, -1.9D-01,  1.1D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.207672   1 C  py               27     -0.192885   6 C  px        
-     3     -0.183443   1 C  px               21      0.181497   4 H  s         
-    22      0.176833   4 H  s                 8      0.166062   1 C  py        
-    36     -0.166561   8 H  s                42      0.161949  10 C  px        
-    37     -0.161078   8 H  s         
+     4      0.198201   1 C  py               27      0.191096   6 C  px        
+    12     -0.184094   2 C  px               42     -0.182859  10 C  px        
+    23     -0.154778   5 H  s                51     -0.146172  12 H  s         
+     8      0.142016   1 C  py               46     -0.134513  10 C  px        
+    30      0.124251   6 C  s                16     -0.121470   2 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.565109D-01
-              MO Center= -8.5D-02,  5.8D-01, -1.7D-02, r^2= 3.1D+00
+ Vector   11  Occ=2.000000D+00  E=-4.298580D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.1D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.249743  10 C  px               12      0.242343   2 C  px        
-     3     -0.203774   1 C  px               46     -0.201480  10 C  px        
-    52     -0.197457  12 H  s                51     -0.185381  12 H  s         
-    27     -0.161812   6 C  px                7     -0.160361   1 C  px        
+     5      0.211225   1 C  pz               44      0.210425  10 C  pz        
+     9      0.155341   1 C  pz               48      0.155522  10 C  pz        
+    38     -0.141538   9 H  s                19     -0.140269   3 H  s         
+    14      0.134480   2 C  pz               21      0.133991   4 H  s         
+    49      0.132249  11 H  s                20     -0.129907   3 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.240787D-01
-              MO Center=  1.4D-01,  1.5D-01,  1.4D-02, r^2= 2.9D+00
+ Vector   12  Occ=2.000000D+00  E=-3.840351D-01
+              MO Center= -7.3D-01,  2.5D-01, -4.1D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.297947   2 C  py               44      0.223841  10 C  pz        
-    17      0.218051   2 C  py               43     -0.204898  10 C  py        
-    48      0.184521  10 C  pz                4     -0.154477   1 C  py        
-    47     -0.154577  10 C  py               35      0.151749   7 H  s         
+     5      0.240816   1 C  pz               44     -0.233507  10 C  pz        
+     9      0.192711   1 C  pz               48     -0.186367  10 C  pz        
+    38      0.169637   9 H  s                19     -0.166235   3 H  s         
+    21      0.156206   4 H  s                39      0.154435   9 H  s         
+    49     -0.152218  11 H  s                20     -0.151010   3 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.229314D-01
-              MO Center=  6.2D-01, -2.0D-01,  1.2D-01, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.692901D-01
+              MO Center=  5.1D-02, -7.6D-02,  4.5D-02, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.371396   6 C  pz               29      0.336677   6 C  pz        
-    18      0.329451   2 C  pz               14      0.287564   2 C  pz        
-    48     -0.188264  10 C  pz               44     -0.184400  10 C  pz        
-    39      0.153679   9 H  s         
+    42      0.246820  10 C  px                4      0.196870   1 C  py        
+    46      0.194269  10 C  px               51      0.174713  12 H  s         
+    23     -0.172249   5 H  s                52      0.164756  12 H  s         
+    24     -0.163056   5 H  s                 8      0.155097   1 C  py        
+    28     -0.154202   6 C  py                5     -0.126296   1 C  pz        
 
- Vector   17  Occ=0.000000D+00  E= 2.964181D-02
-              MO Center=  4.1D-01, -3.1D-01,  1.4D-01, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.651633D-01
+              MO Center= -8.7D-02, -2.3D-02, -2.8D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.637858   2 C  pz               33     -0.583898   6 C  pz        
-    20      0.449031   3 H  s                39      0.394570   9 H  s         
-    14      0.368205   2 C  pz               29     -0.294500   6 C  pz        
-     6     -0.211175   1 C  s                 9      0.172394   1 C  pz        
-    52     -0.159391  12 H  s                32     -0.150919   6 C  py        
+    12      0.230141   2 C  px               27     -0.207315   6 C  px        
+     3     -0.204490   1 C  px               42     -0.179245  10 C  px        
+     7     -0.157702   1 C  px               46     -0.153579  10 C  px        
+    16      0.144780   2 C  px               50      0.118042  11 H  s         
+    31     -0.114238   6 C  px               22      0.113640   4 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.061709D-01
-              MO Center= -3.1D-01,  5.8D-01, -3.4D-01, r^2= 4.8D+00
+ Vector   15  Occ=2.000000D+00  E=-3.340459D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.185159  10 C  s                 6      0.963888   1 C  s         
-    39     -0.906046   9 H  s                50     -0.700454  11 H  s         
-    22     -0.677392   4 H  s                20     -0.464846   3 H  s         
-    30      0.436473   6 C  s                15      0.429321   2 C  s         
-    48     -0.431451  10 C  pz               37     -0.428792   8 H  s         
+    13      0.228024   2 C  py               43     -0.218013  10 C  py        
+     3     -0.202636   1 C  px               47     -0.170282  10 C  py        
+    17      0.157147   2 C  py               12      0.156362   2 C  px        
+     7     -0.155457   1 C  px               35      0.153427   7 H  s         
+    37     -0.153424   8 H  s                 4     -0.152605   1 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.487097D-01
-              MO Center=  2.5D-01,  1.1D-01,  1.1D-02, r^2= 5.5D+00
+ Vector   16  Occ=2.000000D+00  E=-2.416055D-01
+              MO Center=  5.9D-01, -3.7D-01,  2.9D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24     -0.963425   5 H  s                 6      0.878767   1 C  s         
-    52     -0.858117  12 H  s                39      0.769474   9 H  s         
-    37     -0.655079   8 H  s                30      0.597314   6 C  s         
-    46      0.541731  10 C  px               48      0.533416  10 C  pz        
-    31      0.448839   6 C  px               35     -0.447062   7 H  s         
+    33      0.328065   6 C  pz               29      0.302321   6 C  pz        
+    18      0.268522   2 C  pz               14      0.263012   2 C  pz        
+    32      0.182558   6 C  py               28      0.169384   6 C  py        
+    13      0.155676   2 C  py               17      0.153595   2 C  py        
+    39      0.128075   9 H  s                20      0.127150   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.650637D-01
-              MO Center=  2.0D-01,  3.1D-01,  5.9D-03, r^2= 5.4D+00
+ Vector   17  Occ=0.000000D+00  E= 3.546849D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.963754  11 H  s                35      0.943896   7 H  s         
-    46      0.773809  10 C  px               52     -0.668798  12 H  s         
-    39     -0.656756   9 H  s                32      0.573295   6 C  py        
-    48     -0.522536  10 C  pz               37     -0.485752   8 H  s         
-     7      0.480737   1 C  px               22      0.360117   4 H  s         
+    33     -0.551424   6 C  pz               18      0.521474   2 C  pz        
+    14      0.319642   2 C  pz               17      0.311915   2 C  py        
+    32     -0.310790   6 C  py               29     -0.294601   6 C  pz        
+    39      0.284921   9 H  s                20      0.280989   3 H  s         
+    22     -0.242641   4 H  s                50     -0.233095  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.711714D-01
-              MO Center= -3.3D-01, -2.6D-01,  1.5D-01, r^2= 5.4D+00
+ Vector   18  Occ=0.000000D+00  E= 1.198621D-01
+              MO Center= -2.0D-01,  3.8D-02, -1.1D-01, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.028181   4 H  s                 8     -0.905660   1 C  py        
-    37      0.898799   8 H  s                24     -0.847077   5 H  s         
-    45      0.692920  10 C  s                39     -0.638068   9 H  s         
-    47     -0.486731  10 C  py               30     -0.476877   6 C  s         
-    32     -0.448079   6 C  py               20     -0.341848   3 H  s         
+     6      1.247617   1 C  s                45      1.229446  10 C  s         
+    52     -0.694266  12 H  s                24     -0.676040   5 H  s         
+    30      0.657033   6 C  s                22     -0.641775   4 H  s         
+    50     -0.631991  11 H  s                20     -0.626986   3 H  s         
+    39     -0.614188   9 H  s                37     -0.539831   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.790991D-01
-              MO Center= -7.5D-01, -2.1D-01, -1.3D-01, r^2= 5.8D+00
+ Vector   19  Occ=0.000000D+00  E= 1.580910D-01
+              MO Center= -1.5D-01,  2.0D-01, -1.6D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.834034   1 C  s                20     -1.122833   3 H  s         
-    22     -0.920542   4 H  s                45     -0.913708  10 C  s         
-    30     -0.667931   6 C  s                37      0.558203   8 H  s         
-    52      0.548197  12 H  s                50      0.503904  11 H  s         
-    24     -0.491346   5 H  s                35      0.438771   7 H  s         
+    52     -0.840938  12 H  s                46      0.812283  10 C  px        
+    24     -0.733537   5 H  s                50      0.696265  11 H  s         
+    22      0.661913   4 H  s                39      0.652621   9 H  s         
+    20      0.581788   3 H  s                37     -0.558841   8 H  s         
+     8     -0.499148   1 C  py                7      0.447705   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 1.999201D-01
-              MO Center=  6.6D-01,  6.8D-01,  1.0D-01, r^2= 5.6D+00
+ Vector   20  Occ=0.000000D+00  E= 1.663203D-01
+              MO Center=  5.0D-01, -5.4D-01,  3.8D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      1.459820  10 C  s                30     -1.258506   6 C  s         
-    52     -1.079567  12 H  s                35      0.914011   7 H  s         
-    50     -0.908962  11 H  s                37      0.723378   8 H  s         
-    48      0.588809  10 C  pz               15     -0.462841   2 C  s         
-    17     -0.447679   2 C  py               39      0.376829   9 H  s         
+    35      1.025650   7 H  s                37     -0.880650   8 H  s         
+    32      0.666435   6 C  py               24      0.592546   5 H  s         
+     6      0.552772   1 C  s                45     -0.554021  10 C  s         
+     8      0.538684   1 C  py               22     -0.431547   4 H  s         
+    20     -0.419631   3 H  s                52     -0.402713  12 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.092589D-01
-              MO Center= -9.3D-01, -7.3D-01, -1.3D-01, r^2= 4.3D+00
+ Vector   21  Occ=0.000000D+00  E= 1.833663D-01
+              MO Center= -6.0D-01,  8.8D-02, -2.9D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.325518   3 H  s                 9      1.218917   1 C  pz        
-    24     -0.928624   5 H  s                30     -0.836389   6 C  s         
-    22     -0.654184   4 H  s                39     -0.498800   9 H  s         
-    35      0.494994   7 H  s                15      0.458361   2 C  s         
-    18     -0.404141   2 C  pz               50      0.368549  11 H  s         
+     6      1.676236   1 C  s                45     -1.588329  10 C  s         
+    24     -0.879804   5 H  s                20     -0.786085   3 H  s         
+    39      0.787409   9 H  s                52      0.762498  12 H  s         
+    50      0.715074  11 H  s                22     -0.711437   4 H  s         
+     7     -0.296816   1 C  px               47     -0.289568  10 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.349826D-01
-              MO Center= -3.3D-02, -2.7D-02,  2.4D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.923629D-01
+              MO Center=  6.7D-01, -4.1D-01,  1.4D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.991195   7 H  s                50     -0.919720  11 H  s         
-    22      0.879893   4 H  s                24     -0.824926   5 H  s         
-    46     -0.823132  10 C  px                8     -0.769855   1 C  py        
-    52      0.713271  12 H  s                32      0.611802   6 C  py        
-    37     -0.602860   8 H  s                47      0.576859  10 C  py        
+    30      1.551955   6 C  s                35     -0.939545   7 H  s         
+    37     -0.924093   8 H  s                45     -0.805103  10 C  s         
+    39      0.659116   9 H  s                52      0.624207  12 H  s         
+     6     -0.597620   1 C  s                24      0.592322   5 H  s         
+    20      0.495713   3 H  s                22     -0.429877   4 H  s         
 
- Vector   26  Occ=0.000000D+00  E= 2.566568D-01
-              MO Center= -4.2D-01,  3.1D-02,  3.7D-02, r^2= 3.7D+00
+ Vector   23  Occ=0.000000D+00  E= 1.987321D-01
+              MO Center= -4.3D-01, -4.4D-02, -7.8D-03, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.784132   2 C  s                 6     -1.193454   1 C  s         
-     7     -1.079729   1 C  px               47      0.982251  10 C  py        
-    45     -0.905422  10 C  s                30     -0.694720   6 C  s         
-    16     -0.675493   2 C  px               52     -0.529935  12 H  s         
-    46      0.491750  10 C  px                8     -0.452628   1 C  py        
+    30      0.983528   6 C  s                20     -0.878284   3 H  s         
+    22      0.876893   4 H  s                 9     -0.848163   1 C  pz        
+    50      0.781470  11 H  s                48     -0.655381  10 C  pz        
+    39     -0.648728   9 H  s                35     -0.618089   7 H  s         
+    37     -0.505020   8 H  s                45     -0.443080  10 C  s         
 
- Vector   27  Occ=0.000000D+00  E= 3.382813D-01
-              MO Center=  3.4D-01,  3.1D-02,  4.8D-02, r^2= 4.7D+00
+ Vector   24  Occ=0.000000D+00  E= 2.042358D-01
+              MO Center= -8.3D-01,  4.6D-01, -5.2D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.821952   2 C  py               47      1.318570  10 C  py        
-    32     -1.300931   6 C  py               45     -1.250914  10 C  s         
-    16      1.197318   2 C  px               37      1.190401   8 H  s         
-     7      1.171303   1 C  px               35     -1.034559   7 H  s         
-     6      0.996875   1 C  s                31     -0.578709   6 C  px        
+    50      1.055862  11 H  s                39     -1.031310   9 H  s         
+    20      0.941442   3 H  s                22     -0.919805   4 H  s         
+    48     -0.817535  10 C  pz                9      0.748732   1 C  pz        
+    47     -0.545265  10 C  py                8      0.432839   1 C  py        
+    44     -0.210099  10 C  pz                5      0.196319   1 C  pz        
 
- Vector   28  Occ=0.000000D+00  E= 4.046783D-01
-              MO Center=  9.7D-01, -5.1D-01,  2.6D-01, r^2= 3.3D+00
+ Vector   25  Occ=0.000000D+00  E= 2.351958D-01
+              MO Center=  2.6D-01, -9.4D-02,  1.1D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.916084   6 C  s                16      2.688368   2 C  px        
-    31      2.359439   6 C  px               15      2.282144   2 C  s         
-    17     -1.343074   2 C  py               32     -1.317163   6 C  py        
-     8      0.863854   1 C  py               46     -0.744818  10 C  px        
-     6      0.552000   1 C  s                52      0.554293  12 H  s         
+    52     -1.082499  12 H  s                24      1.018459   5 H  s         
+    46      0.881071  10 C  px               37      0.770169   8 H  s         
+    35     -0.705989   7 H  s                 8      0.607886   1 C  py        
+    22     -0.563134   4 H  s                50      0.522101  11 H  s         
+     7     -0.511844   1 C  px               32     -0.479813   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.486431D-01
-              MO Center= -5.3D-01,  2.5D-01, -8.0D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.489843D-01
+              MO Center= -2.5D-01,  5.1D-03, -1.1D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.613244   1 C  py               47     -0.552204  10 C  py        
-     4     -0.489970   1 C  py               46     -0.451211  10 C  px        
-    42      0.392521  10 C  px               23      0.351560   5 H  s         
-    51      0.332535  12 H  s                15     -0.329884   2 C  s         
-    27     -0.328974   6 C  px                9     -0.323847   1 C  pz        
+    15      2.843435   2 C  s                 6     -1.122334   1 C  s         
+    45     -1.055161  10 C  s                 7     -0.924750   1 C  px        
+    47      0.919203  10 C  py               30     -0.691079   6 C  s         
+    16     -0.599012   2 C  px                8     -0.588506   1 C  py        
+    48     -0.517987  10 C  pz               18     -0.321519   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.447089D-01
+              MO Center=  2.6D-01, -1.9D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.799437   2 C  py                7      1.297308   1 C  px        
+    16      1.265135   2 C  px               32     -1.149398   6 C  py        
+     6      1.116489   1 C  s                37      1.118980   8 H  s         
+    45     -1.111930  10 C  s                47      1.111531  10 C  py        
+    35     -1.091220   7 H  s                18     -0.797401   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.355407D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.860167   6 C  s                16     -2.569213   2 C  px        
+    31     -2.391036   6 C  px               15     -2.328020   2 C  s         
+    18     -1.216313   2 C  pz               17      1.201129   2 C  py        
+    32      1.166755   6 C  py               33     -1.113497   6 C  pz        
+     8     -0.845816   1 C  py               46      0.811891  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.491349D-01
+              MO Center= -3.7D-01,  8.0D-02, -1.7D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.616961  10 C  px                8      0.570430   1 C  py        
+    42      0.466652  10 C  px                4     -0.446469   1 C  py        
+     9     -0.370578   1 C  pz               23      0.368491   5 H  s         
+    51      0.356104  12 H  s                27     -0.305932   6 C  px        
+     5      0.272013   1 C  pz               47     -0.270999  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.917260D-01
+              MO Center= -1.4D-01, -2.8D-01,  7.0D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.965624   1 C  px                3     -0.620530   1 C  px        
+    32     -0.610544   6 C  py               47      0.551354  10 C  py        
+    46     -0.431142  10 C  px               31     -0.416460   6 C  px        
+    16      0.406985   2 C  px               48     -0.395911  10 C  pz        
+    43     -0.365816  10 C  py               17      0.319397   2 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.014613D-01
+              MO Center=  3.2D-01, -2.3D-01,  1.1D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.576379   6 C  pz               47      0.554082  10 C  py        
+     9      0.544867   1 C  pz               33      0.485650   6 C  pz        
+    14     -0.437506   2 C  pz               48      0.337721  10 C  pz        
+    43     -0.314322  10 C  py               16     -0.305084   2 C  px        
+     7     -0.293738   1 C  px               13     -0.286906   2 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.105639D-01
+              MO Center=  4.3D-02,  1.8D-01, -8.0D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.806653   2 C  px               47     -0.808657  10 C  py        
+    15     -0.702914   2 C  s                48      0.633334  10 C  pz        
+     7      0.624365   1 C  px                8      0.607023   1 C  py        
+    43      0.533717  10 C  py               30     -0.482572   6 C  s         
+     3     -0.470985   1 C  px               18      0.467054   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.678938D-01
+              MO Center= -3.8D-01,  8.7D-02, -1.3D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -0.884038  10 C  pz                9      0.878056   1 C  pz        
+     8      0.544493   1 C  py               44      0.526538  10 C  pz        
+     5     -0.512756   1 C  pz               47     -0.499648  10 C  py        
+    19      0.335707   3 H  s                38     -0.334886   9 H  s         
+     4     -0.326322   1 C  py               21     -0.311219   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.123964D-01
+              MO Center=  7.2D-01, -4.0D-01,  3.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.824863   6 C  pz               29     -0.719504   6 C  pz        
+    32      0.496377   6 C  py               28     -0.436510   6 C  py        
+    18     -0.415583   2 C  pz               14      0.390360   2 C  pz        
+    17     -0.346338   2 C  py               13      0.256957   2 C  py        
+    38     -0.252413   9 H  s                19     -0.246049   3 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.410656D-01
+              MO Center=  4.6D-02, -1.5D-01,  6.3D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.038622   2 C  py               47      0.800611  10 C  py        
+     7      0.667357   1 C  px               13     -0.640184   2 C  py        
+    16      0.620304   2 C  px                8      0.480443   1 C  py        
+    48     -0.476713  10 C  pz               18     -0.453614   2 C  pz        
+    23      0.389793   5 H  s                34      0.391184   7 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.496039D-01
+              MO Center=  1.2D+00, -6.6D-01,  5.9D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.675104   8 H  s                31      0.655285   6 C  px        
+    34     -0.569384   7 H  s                 7      0.518381   1 C  px        
+    30      0.505493   6 C  s                12     -0.492251   2 C  px        
+    27     -0.468701   6 C  px               46      0.338833  10 C  px        
+    33      0.314289   6 C  pz               16      0.280043   2 C  px        
+
+ Vector   37  Occ=0.000000D+00  E= 8.992383D-01
+              MO Center= -9.1D-02,  4.5D-03, -1.2D-02, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.637463   2 C  px               30     -1.373828   6 C  s         
+    18      1.263318   2 C  pz               46     -1.016333  10 C  px        
+     9     -0.921583   1 C  pz                6      0.779210   1 C  s         
+    45      0.757611  10 C  s                 8      0.634344   1 C  py        
+    24      0.574905   5 H  s                48     -0.567515  10 C  pz        
+
+ Vector   38  Occ=0.000000D+00  E= 9.314831D-01
+              MO Center= -1.3D-01, -2.0D-02, -9.6D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.100402  10 C  pz                8      0.991531   1 C  py        
+     9      0.983694   1 C  pz               17     -0.931351   2 C  py        
+    18     -0.911157   2 C  pz               16      0.838310   2 C  px        
+    47      0.729805  10 C  py               46     -0.664524  10 C  px        
+    50     -0.650459  11 H  s                22     -0.644784   4 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.723685D-01
+              MO Center= -5.6D-01,  1.8D-01, -3.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.965303   2 C  px               30     -0.775782   6 C  s         
+    18      0.521630   2 C  pz               38      0.498366   9 H  s         
+    46     -0.499000  10 C  px               19      0.493749   3 H  s         
+    21      0.484854   4 H  s                49      0.485616  11 H  s         
+     8      0.459216   1 C  py               17     -0.459636   2 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.939463D-01
+              MO Center=  1.1D-01, -1.2D-01,  2.5D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.317613  10 C  px               17     -1.051197   2 C  py        
+     8      0.917198   1 C  py               52     -0.779071  12 H  s         
+    24      0.774047   5 H  s                16     -0.760304   2 C  px        
+     9     -0.737788   1 C  pz                6     -0.707108   1 C  s         
+    35      0.701419   7 H  s                37     -0.700251   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.042995D+00
+              MO Center= -6.9D-01,  2.1D-01, -3.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.711042   3 H  s                18      0.688502   2 C  pz        
+    39      0.642689   9 H  s                50     -0.629847  11 H  s         
+    19     -0.583724   3 H  s                22     -0.570940   4 H  s         
+    38     -0.570174   9 H  s                21      0.540753   4 H  s         
+    49      0.541709  11 H  s                14     -0.385104   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053115D+00
+              MO Center=  8.8D-01, -5.3D-01,  4.9D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.452086   6 C  py               35      1.307406   7 H  s         
+    37     -1.275864   8 H  s                31      0.924336   6 C  px        
+    46     -0.762881  10 C  px               28     -0.723274   6 C  py        
+    33     -0.604744   6 C  pz                8     -0.569266   1 C  py        
+    22      0.553671   4 H  s                24     -0.509723   5 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077473D+00
+              MO Center= -9.4D-01,  3.3D-01, -6.3D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -1.012516   9 H  s                20      1.006015   3 H  s         
+    50      0.908591  11 H  s                22     -0.893705   4 H  s         
+    38      0.633683   9 H  s                19     -0.615689   3 H  s         
+     9      0.580050   1 C  pz               48     -0.557754  10 C  pz        
+    49     -0.537454  11 H  s                21      0.529813   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.087176D+00
+              MO Center= -1.4D-01, -1.7D-01,  9.4D-02, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.813643   5 H  s                51     -0.722032  12 H  s         
+    24     -0.630790   5 H  s                32     -0.593539   6 C  py        
+    52      0.522858  12 H  s                17     -0.495582   2 C  py        
+    31     -0.453706   6 C  px               46      0.445614  10 C  px        
+    16     -0.403991   2 C  px                7     -0.399973   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110399D+00
+              MO Center=  3.7D-01, -1.3D-01,  1.2D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.945871  12 H  s                24      0.921762   5 H  s         
+    51     -0.794585  12 H  s                23     -0.718080   5 H  s         
+    31      0.671014   6 C  px               37     -0.654767   8 H  s         
+    35     -0.606443   7 H  s                27     -0.414430   6 C  px        
+    30      0.392780   6 C  s                 6     -0.359051   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.145873D+00
+              MO Center= -6.7D-01,  3.2D-01, -3.7D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.852577  12 H  s                 8      0.802290   1 C  py        
+    47      0.771627  10 C  py               24      0.764432   5 H  s         
+    46      0.632608  10 C  px               45      0.581551  10 C  s         
+     6     -0.541281   1 C  s                50     -0.507798  11 H  s         
+    21     -0.502050   4 H  s                49      0.498274  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167313D+00
+              MO Center=  2.3D-01, -2.0D-01,  1.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.739648   2 C  px               30     -1.659440   6 C  s         
+    31      1.393819   6 C  px               17     -1.347208   2 C  py        
+    18      1.321960   2 C  pz               15      0.717907   2 C  s         
+    35     -0.720831   7 H  s                37     -0.718692   8 H  s         
+     6      0.687376   1 C  s                45      0.684256  10 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.423857D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.291325   6 C  s                26     -1.249034   6 C  s         
+    11     -0.931137   2 C  s                15      0.903254   2 C  s         
+    16     -0.804384   2 C  px               37     -0.616252   8 H  s         
+    35     -0.598594   7 H  s                41     -0.543230  10 C  s         
+     2     -0.539491   1 C  s                45      0.527558  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.512427D+00
+              MO Center=  6.4D-01, -4.2D-01,  3.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.086961   2 C  py               32     -2.202399   6 C  py        
+    16      2.186228   2 C  px               31     -1.431308   6 C  px        
+    45     -1.424410  10 C  s                18     -1.348029   2 C  pz        
+     6      1.336459   1 C  s                33      0.981680   6 C  pz        
+     7      0.857066   1 C  px               35     -0.764319   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742229D+00
+              MO Center=  4.5D-01, -2.6D-01,  1.8D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.722255   6 C  s                 6     -1.961998   1 C  s         
+    45     -1.856155  10 C  s                15     -1.783487   2 C  s         
+    16     -1.725785   2 C  px               26     -1.309909   6 C  s         
+    41      0.958853  10 C  s                 2      0.931112   1 C  s         
+    31     -0.913323   6 C  px               18     -0.726416   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.911436D+00
+              MO Center=  4.5D-02, -8.1D-02,  2.2D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.938448   2 C  s                45     -2.734692  10 C  s         
+     6     -2.624307   1 C  s                30     -2.186835   6 C  s         
+    11     -1.624804   2 C  s                41      0.972215  10 C  s         
+     2      0.935166   1 C  s                 7     -0.601239   1 C  px        
+    31      0.575467   6 C  px               52      0.497891  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034681D+00
+              MO Center= -5.3D-01,  1.4D-01, -2.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.092876   1 C  s                45     -3.986695  10 C  s         
+    17      2.206781   2 C  py               16      1.601642   2 C  px        
+     2     -1.509952   1 C  s                41      1.473514  10 C  s         
+    18     -0.964791   2 C  pz               32     -0.868812   6 C  py        
+     7      0.757775   1 C  px               47      0.714091  10 C  py        
 
 
  center of mass
  --------------
- x =   0.03280568 y =  -0.02120375 z =   0.14822101
+ x =   0.16392694 y =  -0.23694451 z =   0.08641242
 
  moments of inertia (a.u.)
  ------------------
-         195.210058136552         -13.797637070137          -5.851961699277
-         -13.797637070137         221.743063421752          43.057302019428
-          -5.851961699277          43.057302019428         368.725184999840
+         215.516980642618         -22.457666307301         -23.516282370768
+         -22.457666307301         251.369952686313          78.794221865846
+         -23.516282370768          78.794221865846         341.846565041885
 
      Multipole analysis of the density
      ---------------------------------
@@ -136329,19 +233589,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.208712     -0.131740     -0.131740      0.054767
-     1   0 1 0      0.011480      0.237992      0.237992     -0.464503
-     1   0 0 1     -0.133895     -2.009739     -2.009739      3.885583
+     1   1 0 0     -0.159203     -2.122874     -2.122874      4.086546
+     1   0 1 0      0.063772      3.550408      3.550408     -7.037044
+     1   0 0 1     -0.104773     -1.080252     -1.080252      2.055732
 
-     2   2 0 0    -19.103538    -73.538847    -73.538847    127.974155
-     2   1 1 0      0.338486     -4.770076     -4.770076      9.878637
-     2   1 0 1     -0.335075     -1.647699     -1.647699      2.960323
-     2   0 2 0    -19.306989    -65.296665    -65.296665    111.286342
-     2   0 1 1      0.162490     13.294153     13.294153    -26.425816
-     2   0 0 2    -21.275306    -20.151262    -20.151262     19.027218
+     2   2 0 0    -19.099843    -71.121029    -71.121029    123.142214
+     2   1 1 0      0.275528     -6.905192     -6.905192     14.085912
+     2   1 0 1      0.170465     -7.122540     -7.122540     14.415544
+     2   0 2 0    -19.396865    -60.983253    -60.983253    102.569641
+     2   0 1 1     -0.794100     24.701472     24.701472    -50.197043
+     2   0 0 2    -20.413469    -31.941391    -31.941391     43.469314
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -136362,28 +233683,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.417795  -1.328665   0.328203   -0.002008   0.003018  -0.006377
-   2 C       0.161683  -0.070076   0.460547   -0.002745   0.009066  -0.017454
-   3 H      -2.959110  -1.826048  -1.628806   -0.005675  -0.002716  -0.003242
-   4 H      -3.912588  -0.083115   1.043830   -0.001918   0.001576  -0.003193
-   5 H      -2.345991  -3.059784   1.430528    0.005413   0.005449  -0.002312
-   6 C       2.374419  -1.274050   0.572672    0.001121   0.002156  -0.018609
-   7 H       2.494162  -3.224996   1.120557   -0.003713   0.008368   0.002573
-   8 H       4.106956  -0.200587   0.253734    0.000174   0.006030  -0.004224
-   9 H       0.445746   1.308160  -2.368214    0.019953  -0.062821   0.021973
-  10 C       0.181366   2.551744  -0.623370   -0.005992   0.014374   0.012304
-  11 H      -1.485047   3.717468  -0.114108   -0.005100   0.011007   0.019437
-  12 H       1.912593   3.630681  -0.280256    0.000491   0.004493  -0.000875
+   1 C      -2.249393  -1.562028   0.360985   -0.000135   0.000218   0.000255
+   2 C       0.321107  -0.307898   0.202633   -0.000254   0.000102   0.000872
+   3 H      -2.919367  -2.015314  -1.550716    0.000788   0.000591  -0.000099
+   4 H      -3.644241  -0.280193   1.209128   -0.000568   0.000139  -0.000397
+   5 H      -2.185880  -3.305389   1.469223   -0.000197   0.000047  -0.000110
+   6 C       2.415081  -1.315052   1.183387   -0.000108  -0.000064   0.000420
+   7 H       2.413409  -3.107051   2.183387    0.001155  -0.000557  -0.000363
+   8 H       4.231449  -0.383297   0.978382   -0.000408   0.000113  -0.000753
+   9 H      -0.162357   1.779622  -3.255616    0.000192  -0.000629   0.000267
+  10 C       0.365146   2.144904  -1.281247   -0.000195  -0.000206   0.000288
+  11 H      -1.000901   3.507786  -0.519393    0.000030   0.000447  -0.000571
+  12 H       2.242789   3.007241  -1.253218   -0.000301  -0.000201   0.000192
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     7
- neb: final energy  -156.32089165642719     
+ neb: final energy  -156.37301826169687     
  neb: running bead                     8
 
                                  NWChem DFT Module
@@ -136393,6 +233714,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -136409,9 +233740,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -136440,7 +233771,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -136452,317 +233783,572 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    966.1
-   Time prior to 1st pass:    966.1
+   Time after variat. SCF:    151.9
+   Time prior to 1st pass:    151.9
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214184
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.927D+05 #integrals = 8.819D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1142228
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3602814719 -2.76D+02  1.27D-04  3.50D-05   966.6
- d= 0,ls=0.0,diis     2   -156.3602890101 -7.54D-06  2.47D-05  5.66D-07   966.9
- d= 0,ls=0.0,diis     3   -156.3602890651 -5.50D-08  9.99D-06  5.15D-07   967.2
- d= 0,ls=0.0,diis     4   -156.3602891309 -6.58D-08  2.33D-06  1.03D-08   967.5
- d= 0,ls=0.0,diis     5   -156.3602891314 -5.17D-10  1.29D-06  6.39D-09   967.8
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3602891323 -8.53D-10  2.44D-07  1.31D-10   968.1
- d= 0,ls=0.0,diis     7   -156.3602891323 -2.10D-11  9.55D-08  8.25D-12   968.3
+ d= 0,ls=0.0,diis     1   -156.3731365245 -2.76D+02  2.01D-05  8.28D-07   152.0
+ d= 0,ls=0.0,diis     2   -156.3731366678 -1.43D-07  1.30D-05  2.70D-07   152.0
+ d= 0,ls=0.0,diis     3   -156.3731366760 -8.25D-09  6.99D-06  2.09D-07   152.0
 
 
-         Total DFT energy =     -156.360289132282
-      One electron energy =     -446.118475321339
-           Coulomb energy =      194.334862279907
-    Exchange-Corr. energy =      -24.602375885115
- Nuclear repulsion energy =      120.025699794265
+         Total DFT energy =     -156.373136676008
+      One electron energy =     -444.563301686669
+           Coulomb energy =      193.547296539302
+    Exchange-Corr. energy =      -24.588856119254
+ Nuclear repulsion energy =      119.231724590613
 
- Numeric. integr. density =       31.999978898904
+ Numeric. integr. density =       31.999995524933
 
-     Total iterative time =      2.3s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.009804D+01
-              MO Center=  1.3D+00, -6.6D-01,  3.4D-01, r^2= 3.1D-02
+ Vector    1  Occ=2.000000D+00  E=-1.013008D+01
+              MO Center=  1.7D-01, -1.7D-01,  9.9D-02, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985208   6 C  s         
+    10      0.985517   2 C  s                11      0.109942   2 C  s         
+    15     -0.094793   2 C  s                30      0.033011   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.093388D-01
-              MO Center=  6.1D-02,  4.9D-02,  3.8D-02, r^2= 1.7D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011316D+01
+              MO Center= -8.8D-01, -4.0D-01, -1.7D-03, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.341723   2 C  s                45      0.253484  10 C  s         
-     6      0.220866   1 C  s                30      0.184111   6 C  s         
-    11      0.168059   2 C  s                10     -0.162068   2 C  s         
+     1      0.871384   1 C  s                40     -0.462524  10 C  s         
+     2      0.100493   1 C  s                 6     -0.087190   1 C  s         
+    41     -0.054764  10 C  s                45      0.051233  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.919585D-01
-              MO Center= -7.4D-01, -1.2D-01,  1.1D-02, r^2= 2.6D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011255D+01
+              MO Center= -1.1D-01,  7.0D-01, -4.9D-01, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.536509   1 C  s                45     -0.354792  10 C  s         
-     1     -0.175858   1 C  s                 2      0.166445   1 C  s         
+    40      0.870815  10 C  s                 1      0.461472   1 C  s         
+    41      0.098284  10 C  s                45     -0.079440  10 C  s         
+     2      0.050669   1 C  s                 6     -0.037374   1 C  s         
+    10      0.026756   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.768995D-01
-              MO Center=  5.0D-01,  1.2D-01,  3.9D-02, r^2= 2.6D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010173D+01
+              MO Center=  1.3D+00, -7.0D-01,  6.3D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.414169   6 C  s                45     -0.398504  10 C  s         
-    26      0.169550   6 C  s                25     -0.162019   6 C  s         
+    25      0.985093   6 C  s                26      0.106429   6 C  s         
+    30     -0.080917   6 C  s                15      0.025166   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.173630D-01
-              MO Center=  3.7D-01, -1.5D-01,  1.3D-01, r^2= 3.5D+00
+ Vector    5  Occ=2.000000D+00  E=-8.028115D-01
+              MO Center=  1.2D-01, -1.4D-01,  5.6D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.476799   2 C  s                30     -0.285358   6 C  s         
-    45     -0.203237  10 C  s                 6     -0.185596   1 C  s         
-    27     -0.184484   6 C  px               43     -0.156452  10 C  py        
+    15      0.332984   2 C  s                 6      0.239882   1 C  s         
+    45      0.239277  10 C  s                30      0.198991   6 C  s         
+    11      0.171702   2 C  s                10     -0.162008   2 C  s         
+    26      0.113478   6 C  s                25     -0.102802   6 C  s         
+     1     -0.099524   1 C  s                40     -0.099907  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.527905D-01
-              MO Center=  2.7D-01, -7.2D-02,  1.2D-01, r^2= 3.3D+00
+ Vector    6  Occ=2.000000D+00  E=-6.900785D-01
+              MO Center= -4.8D-01,  7.2D-02, -2.0D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.237719   6 C  py                3     -0.157773   1 C  px        
-    34     -0.155805   7 H  s         
+     6      0.475651   1 C  s                45     -0.447616  10 C  s         
+     1     -0.155907   1 C  s                 2      0.147430   1 C  s         
+    40      0.146580  10 C  s                41     -0.138378  10 C  s         
+    13     -0.105980   2 C  py               23      0.095310   5 H  s         
+    51     -0.091251  12 H  s                19      0.087832   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.444935D-01
-              MO Center=  9.4D-02, -3.7D-03,  9.9D-02, r^2= 3.5D+00
+ Vector    7  Occ=2.000000D+00  E=-6.786473D-01
+              MO Center=  4.3D-01, -2.1D-01,  1.6D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.198562   1 C  py               27      0.193506   6 C  px        
-    12     -0.165654   2 C  px               42     -0.163722  10 C  px        
-    43     -0.153821  10 C  py               51     -0.152690  12 H  s         
-    23     -0.150809   5 H  s         
+    30      0.416565   6 C  s                45     -0.314203  10 C  s         
+     6     -0.268658   1 C  s                26      0.172790   6 C  s         
+    25     -0.163866   6 C  s                12      0.158458   2 C  px        
+    40      0.102648  10 C  s                41     -0.098599  10 C  s         
+    34      0.095296   7 H  s                36      0.094393   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.360021D-01
-              MO Center= -3.8D-01,  3.0D-01, -1.8D-01, r^2= 2.9D+00
+ Vector    8  Occ=2.000000D+00  E=-5.206689D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.243119  10 C  pz               38     -0.176730   9 H  s         
-    48      0.171072  10 C  pz               39     -0.158268   9 H  s         
-     5      0.157259   1 C  pz        
+    15      0.463935   2 C  s                30     -0.282863   6 C  s         
+     6     -0.187246   1 C  s                45     -0.185309  10 C  s         
+    27     -0.177713   6 C  px                3      0.140010   1 C  px        
+    43     -0.140008  10 C  py               11      0.138849   2 C  s         
+    10     -0.134552   2 C  s                34     -0.127244   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.881028D-01
-              MO Center= -9.2D-01, -3.8D-02, -2.4D-01, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.515400D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.312768   1 C  pz                9      0.249521   1 C  pz        
-    19     -0.210750   3 H  s                20     -0.197905   3 H  s         
-    44     -0.182395  10 C  pz        
+    28      0.217812   6 C  py                3     -0.173940   1 C  px        
+    13      0.157897   2 C  py               34     -0.148120   7 H  s         
+    32      0.140599   6 C  py               36      0.139436   8 H  s         
+    27      0.136734   6 C  px               12      0.122379   2 C  px        
+    42      0.122970  10 C  px               35     -0.119334   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.717677D-01
-              MO Center= -3.1D-01, -3.6D-01,  2.5D-01, r^2= 3.7D+00
+ Vector   10  Occ=2.000000D+00  E=-4.436337D-01
+              MO Center=  1.6D-01, -1.9D-01,  1.0D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.222535   1 C  py               27     -0.198981   6 C  px        
-     3     -0.185172   1 C  px                8      0.179056   1 C  py        
-    21      0.170971   4 H  s                23     -0.171523   5 H  s         
-    22      0.167387   4 H  s                24     -0.158435   5 H  s         
-    36     -0.154477   8 H  s                37     -0.151935   8 H  s         
+     4      0.197648   1 C  py               27      0.188096   6 C  px        
+    12     -0.186998   2 C  px               42     -0.186203  10 C  px        
+    23     -0.153762   5 H  s                51     -0.147476  12 H  s         
+     8      0.141544   1 C  py               46     -0.136940  10 C  px        
+    30      0.124600   6 C  s                16     -0.123568   2 C  px        
 
- Vector   14  Occ=2.000000D+00  E=-3.612678D-01
-              MO Center=  5.8D-02,  7.1D-01, -7.8D-02, r^2= 2.9D+00
+ Vector   11  Occ=2.000000D+00  E=-4.298328D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.0D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.271722  10 C  px               12     -0.240750   2 C  px        
-    46      0.223961  10 C  px               51      0.184196  12 H  s         
-    52      0.184997  12 H  s                 3      0.181547   1 C  px        
-    27      0.166933   6 C  px               50     -0.158774  11 H  s         
-    49     -0.150435  11 H  s         
+     5      0.211879   1 C  pz               44      0.211481  10 C  pz        
+     9      0.155952   1 C  pz               48      0.156213  10 C  pz        
+    38     -0.140156   9 H  s                19     -0.139108   3 H  s         
+    14      0.134754   2 C  pz               21      0.135089   4 H  s         
+    49      0.133967  11 H  s                39     -0.129196   9 H  s         
 
- Vector   15  Occ=2.000000D+00  E=-3.298691D-01
-              MO Center=  2.0D-01, -3.7D-02,  8.3D-02, r^2= 3.1D+00
+ Vector   12  Occ=2.000000D+00  E=-3.841088D-01
+              MO Center= -7.3D-01,  2.5D-01, -3.9D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.280835   2 C  py               43     -0.231634  10 C  py        
-    17      0.194728   2 C  py               47     -0.178469  10 C  py        
-     4     -0.170583   1 C  py               28     -0.168870   6 C  py        
-    44      0.168672  10 C  pz               35      0.164672   7 H  s         
-     3     -0.150693   1 C  px        
+     5      0.239711   1 C  pz               44     -0.234812  10 C  pz        
+     9      0.191838   1 C  pz               48     -0.187612  10 C  pz        
+    38      0.167087   9 H  s                19     -0.164601   3 H  s         
+    21      0.158294   4 H  s                49     -0.155458  11 H  s         
+    39      0.152020   9 H  s                20     -0.149547   3 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.369314D-01
-              MO Center=  5.7D-01, -2.8D-01,  1.9D-01, r^2= 2.1D+00
+ Vector   13  Occ=2.000000D+00  E=-3.692551D-01
+              MO Center=  5.0D-02, -9.3D-02,  3.9D-02, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.367546   6 C  pz               29      0.339908   6 C  pz        
-    18      0.318926   2 C  pz               14      0.299590   2 C  pz        
+    42      0.245278  10 C  px                4      0.196537   1 C  py        
+    46      0.193025  10 C  px               51      0.174350  12 H  s         
+    23     -0.173336   5 H  s                24     -0.164025   5 H  s         
+    52      0.164533  12 H  s                 8      0.154970   1 C  py        
+    28     -0.153932   6 C  py                5     -0.128867   1 C  pz        
 
- Vector   17  Occ=0.000000D+00  E= 3.312270D-02
-              MO Center=  4.4D-01, -2.8D-01,  1.8D-01, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.650236D-01
+              MO Center= -8.2D-02, -2.4D-02, -3.7D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.607319   6 C  pz               18      0.588083   2 C  pz        
-    20      0.406563   3 H  s                14      0.359935   2 C  pz        
-    39      0.353383   9 H  s                29     -0.315035   6 C  pz        
-    17      0.175600   2 C  py                6     -0.162214   1 C  s         
-    32     -0.162659   6 C  py                9      0.155829   1 C  pz        
+    12      0.229351   2 C  px               27     -0.205881   6 C  px        
+     3     -0.204177   1 C  px               42     -0.180200  10 C  px        
+     7     -0.157651   1 C  px               46     -0.154341  10 C  px        
+    16      0.144322   2 C  px               50      0.115597  11 H  s         
+    31     -0.113325   6 C  px               22      0.111704   4 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 1.173045D-01
-              MO Center= -3.5D-01,  2.8D-01, -1.1D-01, r^2= 6.0D+00
+ Vector   15  Occ=2.000000D+00  E=-3.341723D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.245113   1 C  s                45      1.184514  10 C  s         
-    22     -0.733664   4 H  s                50     -0.662442  11 H  s         
-    39     -0.645066   9 H  s                52     -0.616531  12 H  s         
-    24     -0.605059   5 H  s                30      0.584665   6 C  s         
-    20     -0.580322   3 H  s                37     -0.559699   8 H  s         
+    13      0.227884   2 C  py               43     -0.219496  10 C  py        
+     3     -0.203603   1 C  px               47     -0.171514  10 C  py        
+    12      0.156926   2 C  px               17      0.157143   2 C  py        
+     7     -0.156139   1 C  px               35      0.153412   7 H  s         
+    37     -0.153364   8 H  s                 4     -0.151336   1 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.589383D-01
-              MO Center=  1.2D-02,  5.1D-01, -2.1D-03, r^2= 5.5D+00
+ Vector   16  Occ=2.000000D+00  E=-2.416657D-01
+              MO Center=  5.9D-01, -3.7D-01,  2.9D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.947522  12 H  s                46     -0.814793  10 C  px        
-    24      0.725282   5 H  s                50     -0.710368  11 H  s         
-    37      0.674645   8 H  s                22     -0.647191   4 H  s         
-    39     -0.576937   9 H  s                30     -0.492218   6 C  s         
-     7     -0.480452   1 C  px                8      0.481202   1 C  py        
+    33      0.325903   6 C  pz               29      0.300523   6 C  pz        
+    18      0.267207   2 C  pz               14      0.262978   2 C  pz        
+    32      0.185039   6 C  py               28      0.171391   6 C  py        
+    13      0.155611   2 C  py               17      0.154563   2 C  py        
+    39      0.127199   9 H  s                20      0.126461   3 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.690777D-01
-              MO Center=  3.6D-01, -5.8D-01,  3.0D-01, r^2= 5.1D+00
+ Vector   17  Occ=0.000000D+00  E= 3.557799D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.153907   7 H  s                32      0.764984   6 C  py        
-    24      0.720076   5 H  s                37     -0.704940   8 H  s         
-     8      0.626580   1 C  py               50      0.522243  11 H  s         
-    48     -0.384197  10 C  pz               22     -0.367687   4 H  s         
-    46      0.363342  10 C  px               52     -0.363790  12 H  s         
+    33     -0.549079   6 C  pz               18      0.522638   2 C  pz        
+    14      0.319281   2 C  pz               32     -0.314420   6 C  py        
+    17      0.311380   2 C  py               29     -0.293824   6 C  pz        
+    39      0.276869   9 H  s                20      0.274106   3 H  s         
+    22     -0.249008   4 H  s                50     -0.242166  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.790432D-01
-              MO Center=  2.9D-02, -1.7D-01, -1.9D-01, r^2= 5.7D+00
+ Vector   18  Occ=0.000000D+00  E= 1.198693D-01
+              MO Center= -1.9D-01,  2.9D-02, -1.1D-01, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.049678   6 C  s                37     -0.898046   8 H  s         
-    20      0.800040   3 H  s                39      0.752890   9 H  s         
-    24      0.678388   5 H  s                 6     -0.639425   1 C  s         
-     8      0.582344   1 C  py               50     -0.582002  11 H  s         
-    22     -0.534768   4 H  s                45     -0.505514  10 C  s         
+     6      1.244515   1 C  s                45      1.231154  10 C  s         
+    52     -0.694913  12 H  s                24     -0.681154   5 H  s         
+    30      0.659169   6 C  s                22     -0.635474   4 H  s         
+    20     -0.626163   3 H  s                50     -0.628299  11 H  s         
+    39     -0.616403   9 H  s                37     -0.536482   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.837225D-01
-              MO Center= -7.9D-01,  3.0D-01, -3.1D-01, r^2= 5.6D+00
+ Vector   19  Occ=0.000000D+00  E= 1.580027D-01
+              MO Center= -1.7D-01,  1.6D-01, -1.6D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.751767   1 C  s                45     -1.573429  10 C  s         
-    39      1.016026   9 H  s                22     -0.920538   4 H  s         
-    20     -0.774947   3 H  s                24     -0.665866   5 H  s         
-    52      0.666730  12 H  s                50      0.531402  11 H  s         
-    48      0.374531  10 C  pz                7     -0.290745   1 C  px        
+    52      0.826952  12 H  s                46     -0.807527  10 C  px        
+    24      0.745032   5 H  s                50     -0.685381  11 H  s         
+    22     -0.658131   4 H  s                39     -0.659834   9 H  s         
+    20     -0.604620   3 H  s                37      0.534665   8 H  s         
+     8      0.509128   1 C  py                7     -0.446381   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.035444D-01
-              MO Center=  1.9D-01,  8.3D-03,  1.3D-01, r^2= 6.1D+00
+ Vector   20  Occ=0.000000D+00  E= 1.662021D-01
+              MO Center=  5.3D-01, -5.0D-01,  3.7D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.385335   6 C  s                35     -0.923046   7 H  s         
-    45     -0.894944  10 C  s                52      0.709653  12 H  s         
-    37     -0.697614   8 H  s                50      0.700720  11 H  s         
-     9     -0.662537   1 C  pz               20     -0.658522   3 H  s         
-    22      0.616183   4 H  s                48     -0.595649  10 C  pz        
+    35      1.009090   7 H  s                37     -0.901560   8 H  s         
+    32      0.660689   6 C  py               24      0.576498   5 H  s         
+     6      0.548149   1 C  s                45     -0.548864  10 C  s         
+     8      0.530141   1 C  py               52     -0.430874  12 H  s         
+    22     -0.415162   4 H  s                20     -0.410856   3 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 2.087722D-01
-              MO Center= -8.9D-01,  2.4D-01, -3.8D-01, r^2= 4.7D+00
+ Vector   21  Occ=0.000000D+00  E= 1.832755D-01
+              MO Center= -5.9D-01,  1.2D-01, -2.9D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.144927   3 H  s                 9      0.995610   1 C  pz        
-    39     -0.930865   9 H  s                50      0.876563  11 H  s         
-    48     -0.766037  10 C  pz               22     -0.666516   4 H  s         
-    24     -0.608663   5 H  s                52      0.468078  12 H  s         
-    45     -0.459865  10 C  s                47     -0.388830  10 C  py        
+     6      1.668030   1 C  s                45     -1.603319  10 C  s         
+    24     -0.861815   5 H  s                39      0.779671   9 H  s         
+    20     -0.773250   3 H  s                52      0.776147  12 H  s         
+    22     -0.730510   4 H  s                50      0.727236  11 H  s         
+     7     -0.302756   1 C  px               47     -0.297664  10 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.330001D-01
-              MO Center=  1.2D-02,  4.4D-02,  2.5D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.933425D-01
+              MO Center=  8.1D-01, -4.9D-01,  2.5D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.938322   5 H  s                52     -0.906161  12 H  s         
-    35     -0.863535   7 H  s                46      0.851844  10 C  px        
-    22     -0.816120   4 H  s                50      0.806426  11 H  s         
-     8      0.795018   1 C  py               37      0.637249   8 H  s         
-    15     -0.609069   2 C  s                45      0.566109  10 C  s         
+    30      1.648234   6 C  s                35     -0.993130   7 H  s         
+    37     -0.970517   8 H  s                45     -0.811577  10 C  s         
+     6     -0.660090   1 C  s                52      0.655033  12 H  s         
+    24      0.633038   5 H  s                39      0.563443   9 H  s         
+    20      0.436566   3 H  s                 8      0.378854   1 C  py        
 
- Vector   26  Occ=0.000000D+00  E= 2.574070D-01
-              MO Center= -3.4D-01,  8.7D-02, -4.8D-02, r^2= 3.7D+00
+ Vector   23  Occ=0.000000D+00  E= 1.981075D-01
+              MO Center= -5.4D-01,  8.5D-02, -1.1D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.819285   2 C  s                 6     -1.127527   1 C  s         
-     7     -1.047360   1 C  px               45     -1.028650  10 C  s         
-    47      1.012544  10 C  py               30     -0.742825   6 C  s         
-    16     -0.633443   2 C  px                8     -0.463116   1 C  py        
-    52     -0.463485  12 H  s                46      0.449371  10 C  px        
+    22     -0.898502   4 H  s                20      0.881610   3 H  s         
+     9      0.847026   1 C  pz               50     -0.844175  11 H  s         
+    30     -0.827121   6 C  s                39      0.738779   9 H  s         
+    48      0.719368  10 C  pz               35      0.515941   7 H  s         
+    37      0.433404   8 H  s                47      0.432286  10 C  py        
 
- Vector   27  Occ=0.000000D+00  E= 3.437380D-01
-              MO Center=  2.7D-01,  1.6D-02,  4.7D-02, r^2= 4.8D+00
+ Vector   24  Occ=0.000000D+00  E= 2.040808D-01
+              MO Center= -8.7D-01,  4.2D-01, -5.0D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.859434   2 C  py               32     -1.295825   6 C  py        
-    47      1.264679  10 C  py                7      1.236069   1 C  px        
-    16      1.236128   2 C  px               37      1.181009   8 H  s         
-    45     -1.175554  10 C  s                 6      1.041104   1 C  s         
-    35     -1.043330   7 H  s                31     -0.604082   6 C  px        
+    50      1.033563  11 H  s                39     -1.018368   9 H  s         
+    20      0.963446   3 H  s                22     -0.946704   4 H  s         
+    48     -0.810590  10 C  pz                9      0.769709   1 C  pz        
+    47     -0.521343  10 C  py                8      0.447964   1 C  py        
+    44     -0.208822  10 C  pz                5      0.201068   1 C  pz        
 
- Vector   28  Occ=0.000000D+00  E= 4.178355D-01
-              MO Center=  9.9D-01, -5.1D-01,  2.9D-01, r^2= 3.3D+00
+ Vector   25  Occ=0.000000D+00  E= 2.353043D-01
+              MO Center=  2.6D-01, -1.3D-01,  1.1D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.942426   6 C  s                16      2.735293   2 C  px        
-    31      2.441799   6 C  px               15      2.299671   2 C  s         
-    17     -1.362124   2 C  py               32     -1.341102   6 C  py        
-     8      0.907753   1 C  py               46     -0.766133  10 C  px        
-    52      0.577199  12 H  s                 6      0.558633   1 C  s         
+    52     -1.075441  12 H  s                24      1.028279   5 H  s         
+    46      0.881177  10 C  px               37      0.765578   8 H  s         
+    35     -0.716917   7 H  s                 8      0.597624   1 C  py        
+    22     -0.539689   4 H  s                 7     -0.524736   1 C  px        
+    50      0.511196  11 H  s                32     -0.483456   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.520999D-01
-              MO Center= -4.6D-01,  1.6D-01, -3.3D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.488836D-01
+              MO Center= -2.4D-01,  9.6D-03, -1.1D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.582263   1 C  py               46     -0.486263  10 C  px        
-     4     -0.467250   1 C  py               47     -0.420526  10 C  py        
-    42      0.398890  10 C  px               27     -0.375183   6 C  px        
-    23      0.370141   5 H  s                51      0.335357  12 H  s         
-    21     -0.290836   4 H  s                31      0.288103   6 C  px        
+    15      2.842663   2 C  s                 6     -1.112460   1 C  s         
+    45     -1.062870  10 C  s                47      0.926411  10 C  py        
+     7     -0.914785   1 C  px               30     -0.691749   6 C  s         
+     8     -0.596429   1 C  py               16     -0.597117   2 C  px        
+    48     -0.517472  10 C  pz               18     -0.311423   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.447134D-01
+              MO Center=  2.6D-01, -2.0D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.803085   2 C  py                7      1.299072   1 C  px        
+    16      1.265779   2 C  px               32     -1.147740   6 C  py        
+     6      1.118589   1 C  s                37      1.115506   8 H  s         
+    45     -1.115422  10 C  s                47      1.111768  10 C  py        
+    35     -1.095237   7 H  s                18     -0.798022   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.359685D-01
+              MO Center=  1.0D+00, -5.9D-01,  5.1D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.857379   6 C  s                16     -2.557736   2 C  px        
+    31     -2.386540   6 C  px               15     -2.331034   2 C  s         
+    18     -1.229278   2 C  pz               17      1.202729   2 C  py        
+    32      1.155696   6 C  py               33     -1.135388   6 C  pz        
+     8     -0.842241   1 C  py               46      0.812069  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.489541D-01
+              MO Center= -3.7D-01,  8.4D-02, -1.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.622859  10 C  px                8      0.575322   1 C  py        
+    42      0.469240  10 C  px                4     -0.449886   1 C  py        
+     9     -0.366141   1 C  pz               23      0.366618   5 H  s         
+    51      0.357688  12 H  s                27     -0.300259   6 C  px        
+     5      0.270754   1 C  pz               47     -0.267066  10 C  py        
+
+ Vector   30  Occ=0.000000D+00  E= 6.920535D-01
+              MO Center= -1.0D-01, -2.3D-01,  5.2D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.944062   1 C  px               32     -0.609006   6 C  py        
+     3     -0.603526   1 C  px               47      0.582827  10 C  py        
+    31     -0.419977   6 C  px               46     -0.417870  10 C  px        
+    48     -0.412950  10 C  pz               43     -0.386231  10 C  py        
+    16      0.372816   2 C  px               17      0.338585   2 C  py        
+
+ Vector   31  Occ=0.000000D+00  E= 7.017806D-01
+              MO Center=  3.4D-01, -2.5D-01,  1.4D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.568133   6 C  pz                9      0.534257   1 C  pz        
+    33      0.486654   6 C  pz               47      0.469405  10 C  py        
+    14     -0.454149   2 C  pz               48      0.397449  10 C  pz        
+    13     -0.289425   2 C  py                5     -0.267273   1 C  pz        
+    32      0.261755   6 C  py               43     -0.262172  10 C  py        
+
+ Vector   32  Occ=0.000000D+00  E= 7.102535D-01
+              MO Center= -4.4D-03,  1.4D-01, -8.9D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.845008   2 C  px               47     -0.836781  10 C  py        
+    15     -0.714669   2 C  s                 7      0.676575   1 C  px        
+     8      0.599341   1 C  py               48      0.590829  10 C  pz        
+    43      0.547498  10 C  py                3     -0.505646   1 C  px        
+    30     -0.501158   6 C  s                18      0.468511   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.679784D-01
+              MO Center= -3.7D-01,  8.3D-02, -1.4D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.881579   1 C  pz               48     -0.883982  10 C  pz        
+     8      0.537603   1 C  py               44      0.522963  10 C  pz        
+     5     -0.514614   1 C  pz               47     -0.507627  10 C  py        
+    19      0.331194   3 H  s                38     -0.330045   9 H  s         
+     4     -0.319267   1 C  py               21     -0.315385   4 H  s         
+
+ Vector   34  Occ=0.000000D+00  E= 8.127407D-01
+              MO Center=  7.2D-01, -4.1D-01,  3.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.829596   6 C  pz               29     -0.721957   6 C  pz        
+    32      0.496360   6 C  py               18     -0.446753   2 C  pz        
+    28     -0.434437   6 C  py               14      0.402406   2 C  pz        
+    17     -0.331080   2 C  py               13      0.255007   2 C  py        
+    38     -0.250489   9 H  s                19     -0.244564   3 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.415953D-01
+              MO Center=  1.4D-02, -1.3D-01,  3.6D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.040145   2 C  py               47      0.805274  10 C  py        
+     7      0.685619   1 C  px               16      0.647918   2 C  px        
+    13     -0.635356   2 C  py                8      0.491394   1 C  py        
+    48     -0.470094  10 C  pz               18     -0.457672   2 C  pz        
+    23      0.393254   5 H  s                51     -0.376592  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.492512D-01
+              MO Center=  1.2D+00, -6.8D-01,  6.1D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.675284   8 H  s                31      0.659752   6 C  px        
+    34     -0.588660   7 H  s                30      0.514742   6 C  s         
+     7      0.486023   1 C  px               12     -0.473073   2 C  px        
+    27     -0.471770   6 C  px               46      0.333127  10 C  px        
+    33      0.316743   6 C  pz               32     -0.269464   6 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 9.001414D-01
+              MO Center= -9.9D-02, -2.5D-03, -2.9D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.716114   2 C  px               30     -1.426391   6 C  s         
+    18      1.159166   2 C  pz               46     -1.082525  10 C  px        
+     9     -0.839712   1 C  pz                6      0.795417   1 C  s         
+    45      0.776735  10 C  s                 8      0.712426   1 C  py        
+    17     -0.650707   2 C  py               24      0.591604   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.305561D-01
+              MO Center= -1.3D-01, -2.4D-02, -8.7D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.157912  10 C  pz                9      1.076543   1 C  pz        
+    18     -1.030540   2 C  pz                8      0.916878   1 C  py        
+    17     -0.880087   2 C  py               47      0.738854  10 C  py        
+    16      0.665292   2 C  px               50     -0.620848  11 H  s         
+    22     -0.616412   4 H  s                46     -0.545317  10 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 9.722152D-01
+              MO Center= -5.7D-01,  1.8D-01, -3.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.964683   2 C  px               30     -0.773062   6 C  s         
+    18      0.508340   2 C  pz               46     -0.502719  10 C  px        
+    38      0.496385   9 H  s                19      0.492790   3 H  s         
+    21      0.486692   4 H  s                49      0.487672  11 H  s         
+    17     -0.461465   2 C  py                8      0.456491   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.938923D-01
+              MO Center=  1.1D-01, -1.3D-01,  3.1D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.321641  10 C  px               17     -1.052369   2 C  py        
+     8      0.925932   1 C  py               24      0.773608   5 H  s         
+    52     -0.776701  12 H  s                16     -0.753132   2 C  px        
+     9     -0.724875   1 C  pz                6     -0.705988   1 C  s         
+    35      0.698989   7 H  s                37     -0.698805   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043361D+00
+              MO Center= -7.2D-01,  2.3D-01, -3.9D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.697184   3 H  s                18      0.683962   2 C  pz        
+    39      0.640018   9 H  s                50     -0.635745  11 H  s         
+    22     -0.599923   4 H  s                19     -0.581323   3 H  s         
+    38     -0.567601   9 H  s                21      0.551699   4 H  s         
+    49      0.549381  11 H  s                14     -0.384504   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053103D+00
+              MO Center=  9.2D-01, -5.4D-01,  4.9D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.456156   6 C  py               35      1.313204   7 H  s         
+    37     -1.292044   8 H  s                31      0.952207   6 C  px        
+    46     -0.761516  10 C  px               28     -0.724887   6 C  py        
+    33     -0.616900   6 C  pz                8     -0.561092   1 C  py        
+    22      0.504943   4 H  s                24     -0.507202   5 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077354D+00
+              MO Center= -9.7D-01,  3.6D-01, -6.0D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39     -0.999260   9 H  s                20      0.992576   3 H  s         
+    50      0.928206  11 H  s                22     -0.915471   4 H  s         
+    38      0.620852   9 H  s                19     -0.605825   3 H  s         
+     9      0.585116   1 C  pz               48     -0.569325  10 C  pz        
+    49     -0.555196  11 H  s                21      0.547744   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.086650D+00
+              MO Center= -1.2D-01, -1.3D-01,  5.4D-02, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.799716   5 H  s                51     -0.739267  12 H  s         
+    24     -0.615398   5 H  s                32     -0.582399   6 C  py        
+    52      0.544206  12 H  s                17     -0.505848   2 C  py        
+    46      0.442397  10 C  px               31     -0.433855   6 C  px        
+    16     -0.396777   2 C  px                7     -0.388822   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110202D+00
+              MO Center=  3.4D-01, -1.7D-01,  1.3D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.945023  12 H  s                24      0.931825   5 H  s         
+    51     -0.784587  12 H  s                23     -0.735424   5 H  s         
+    31      0.664413   6 C  px               37     -0.646403   8 H  s         
+    35     -0.607482   7 H  s                27     -0.411948   6 C  px        
+    30      0.394645   6 C  s                 6     -0.344673   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.145154D+00
+              MO Center= -6.7D-01,  3.0D-01, -3.6D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.846123  12 H  s                 8      0.804582   1 C  py        
+    24      0.778864   5 H  s                47      0.756039  10 C  py        
+    46      0.633100  10 C  px               45      0.572592  10 C  s         
+     6     -0.542890   1 C  s                21     -0.495349   4 H  s         
+    49      0.492523  11 H  s                50     -0.492023  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167239D+00
+              MO Center=  2.5D-01, -2.1D-01,  1.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.738863   2 C  px               30     -1.657475   6 C  s         
+    31      1.395877   6 C  px               17     -1.337028   2 C  py        
+    18      1.336041   2 C  pz               35     -0.725908   7 H  s         
+    37     -0.724389   8 H  s                15      0.718348   2 C  s         
+     6      0.682524   1 C  s                45      0.681301  10 C  s         
+
+ Vector   48  Occ=0.000000D+00  E= 1.423553D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.288199   6 C  s                26     -1.248656   6 C  s         
+    11     -0.931168   2 C  s                15      0.903796   2 C  s         
+    16     -0.796730   2 C  px               37     -0.614096   8 H  s         
+    35     -0.601237   7 H  s                 2     -0.540223   1 C  s         
+    41     -0.542896  10 C  s                45      0.523694  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.513720D+00
+              MO Center=  6.5D-01, -4.1D-01,  3.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.092550   2 C  py               16      2.182769   2 C  px        
+    32     -2.193133   6 C  py               31     -1.453252   6 C  px        
+    45     -1.410428  10 C  s                18     -1.355058   2 C  pz        
+     6      1.346879   1 C  s                33      0.976610   6 C  pz        
+     7      0.862092   1 C  px               35     -0.756260   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742364D+00
+              MO Center=  4.5D-01, -2.7D-01,  1.9D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.729967   6 C  s                 6     -1.942980   1 C  s         
+    45     -1.866031  10 C  s                15     -1.792639   2 C  s         
+    16     -1.703666   2 C  px               26     -1.311865   6 C  s         
+    41      0.953682  10 C  s                 2      0.932815   1 C  s         
+    31     -0.930133   6 C  px               18     -0.752477   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.911977D+00
+              MO Center=  4.2D-02, -8.8D-02,  1.9D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.937519   2 C  s                45     -2.721713  10 C  s         
+     6     -2.643950   1 C  s                30     -2.183394   6 C  s         
+    11     -1.623329   2 C  s                41      0.968651  10 C  s         
+     2      0.943246   1 C  s                 7     -0.604767   1 C  px        
+    31      0.576994   6 C  px               52      0.498917  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.034359D+00
+              MO Center= -5.2D-01,  1.5D-01, -2.4D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.084213   1 C  s                45     -4.008818  10 C  s         
+    17      2.223825   2 C  py               16      1.598670   2 C  px        
+     2     -1.504068   1 C  s                41      1.478220  10 C  s         
+    18     -0.974734   2 C  pz               32     -0.870105   6 C  py        
+     7      0.757829   1 C  px               47      0.719192  10 C  py        
 
 
  center of mass
  --------------
- x =   0.02177729 y =  -0.00443843 z =   0.11743545
+ x =   0.16547754 y =  -0.23892157 z =   0.08299478
 
  moments of inertia (a.u.)
  ------------------
-         200.353630768250         -13.654894484274          -8.722038013211
-         -13.654894484274         224.617338275563          49.197465561223
-          -8.722038013211          49.197465561223         369.239300624070
+         216.018031235988         -22.673022243836         -23.692264194586
+         -22.673022243836         251.186941424235          78.965631631245
+         -23.692264194586          78.965631631245         341.651550241965
 
      Multipole analysis of the density
      ---------------------------------
@@ -136771,19 +234357,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.174782      0.125825      0.125825     -0.426432
-     1   0 1 0      0.037907     -0.135856     -0.135856      0.309620
-     1   0 0 1     -0.170118     -1.497244     -1.497244      2.824370
+     1   1 0 0     -0.160363     -2.143805     -2.143805      4.127247
+     1   0 1 0      0.068337      3.579261      3.579261     -7.090185
+     1   0 0 1     -0.096635     -1.040849     -1.040849      1.985063
 
-     2   2 0 0    -19.035546    -73.217235    -73.217235    127.398923
-     2   1 1 0      0.249012     -4.705829     -4.705829      9.660670
-     2   1 0 1     -0.206205     -2.462753     -2.462753      4.719301
-     2   0 2 0    -19.173438    -66.021843    -66.021843    112.870247
-     2   0 1 1     -0.220287     15.224140     15.224140    -30.668567
-     2   0 0 2    -20.916093    -21.220394    -21.220394     21.524696
+     2   2 0 0    -19.106342    -70.987704    -70.987704    122.869066
+     2   1 1 0      0.287628     -6.966240     -6.966240     14.220107
+     2   1 0 1      0.184285     -7.175384     -7.175384     14.535054
+     2   0 2 0    -19.407446    -61.072626    -61.072626    102.737806
+     2   0 1 1     -0.798214     24.750050     24.750050    -50.298313
+     2   0 0 2    -20.396343    -32.021142    -32.021142     43.645941
 
 
- Parallel integral file used      22 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -136804,28 +234451,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.410904  -1.337299   0.322979   -0.001539   0.001709  -0.003045
-   2 C       0.162646  -0.068241   0.378912   -0.000843   0.002299  -0.000333
-   3 H      -3.015524  -1.677917  -1.645754   -0.003473  -0.001132  -0.002210
-   4 H      -3.872886  -0.138585   1.175027   -0.001740   0.001153  -0.002769
-   5 H      -2.338504  -3.152368   1.291660    0.002585   0.003040  -0.001782
-   6 C       2.371562  -1.243500   0.639758    0.000121   0.001976  -0.005969
-   7 H       2.512216  -3.218237   1.141012   -0.001847   0.003141  -0.000342
-   8 H       4.105151  -0.192723   0.274551   -0.000425   0.004530  -0.004958
-   9 H       0.030300   1.945773  -2.683570    0.007530  -0.024413   0.012817
-  10 C       0.153976   2.554824  -0.713859   -0.000648   0.002611   0.002719
-  11 H      -1.433537   3.720688  -0.067414    0.000108   0.002630   0.006362
-  12 H       1.922673   3.588286  -0.427882    0.000171   0.002456  -0.000490
+   1 C      -2.245104  -1.567321   0.357739   -0.000087   0.000159   0.000166
+   2 C       0.325042  -0.313109   0.188043   -0.000189   0.000053   0.000587
+   3 H      -2.942449  -2.003493  -1.548033    0.000536   0.000434  -0.000071
+   4 H      -3.625986  -0.292054   1.238011   -0.000368   0.000122  -0.000286
+   5 H      -2.168965  -3.320258   1.450123   -0.000128   0.000054  -0.000099
+   6 C       2.413698  -1.314747   1.185342   -0.000080  -0.000050   0.000284
+   7 H       2.398227  -3.099478   2.197808    0.000846  -0.000372  -0.000222
+   8 H       4.232512  -0.384488   0.996089   -0.000308   0.000093  -0.000520
+   9 H      -0.207093   1.803823  -3.251311    0.000152  -0.000442   0.000161
+  10 C       0.366018   2.145480  -1.285587   -0.000163  -0.000170   0.000196
+  11 H      -0.969499   3.514974  -0.481788    0.000039   0.000301  -0.000350
+  12 H       2.252580   2.988971  -1.289061   -0.000251  -0.000181   0.000154
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.10   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     8
- neb: final energy  -156.36028913228176     
+ neb: final energy  -156.37313667600830     
  neb: running bead                     9
 
                                  NWChem DFT Module
@@ -136835,6 +234482,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Isobutene rearrangement - NEB calculations
 
 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                           3-21G                   5        9   3s2p
+ H                           3-21G                   2        2   2s
+
+
   Caching 1-el integrals 
 
             General Information
@@ -136851,9 +234508,9 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Maximum number of iterations: ***
           AO basis - number of functions:    52
                      number of shells:    36
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -136882,7 +234539,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -136894,315 +234551,571 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
-  scf ss sme    0.0000000000000000        2.5691413583744820E-322
 
  Loading old vectors from job with title :
 
 Isobutene rearrangement - NEB calculations
 
-   Time after variat. SCF:    969.0
-   Time prior to 1st pass:    969.0
+   Time after variat. SCF:    152.3
+   Time prior to 1st pass:    152.3
 
- Integral file          = ./neb-isobutene.aoints.0
- Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   = 214184
- No. of bits per label  =      8        No. of bits per value  =     64
-
-
- #quartets = 1.915D+05 #integrals = 8.795D+05 #direct =  0.0% #cached =100.0%
-
-
-File balance: exchanges=     0  moved=     0  time=   0.0
-
-
- Grid_pts file          = ./neb-isobutene.gridpts.0
+ Grid_pts file          = /big_scratch/neb-isobutene.gridpts.000
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =   1142228
+ Max. records in memory =      2        Max. recs in file   =   7237499
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.22            12221529
-          Stack Space remaining (MW):       13.11            13106621
+           Heap Space remaining (MW):       85.60            85601844
+          Stack Space remaining (MW):      142.65           142646636
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -156.3709627742 -2.76D+02  4.92D-05  6.73D-06   969.7
- d= 0,ls=0.0,diis     2   -156.3709643944 -1.62D-06  8.96D-06  8.39D-08   970.0
- d= 0,ls=0.0,diis     3   -156.3709644066 -1.23D-08  3.62D-06  6.15D-08   970.3
- d= 0,ls=0.0,diis     4   -156.3709644144 -7.81D-09  7.11D-07  9.20D-10   970.6
- d= 0,ls=0.0,diis     5   -156.3709644145 -2.86D-11  4.15D-07  7.13D-10   970.9
-  Resetting Diis
- d= 0,ls=0.0,diis     6   -156.3709644146 -9.52D-11  6.07D-08  1.01D-11   971.2
- d= 0,ls=0.0,diis     7   -156.3709644146 -1.42D-12  3.40D-08  9.73D-13   971.5
+ d= 0,ls=0.0,diis     1   -156.3732144661 -2.76D+02  1.23D-05  3.48D-07   152.4
+ d= 0,ls=0.0,diis     2   -156.3732145455 -7.94D-08  3.85D-06  1.92D-08   152.4
 
 
-         Total DFT energy =     -156.370964414572
-      One electron energy =     -445.083418544384
-           Coulomb energy =      193.811115590861
-    Exchange-Corr. energy =      -24.593875600901
- Nuclear repulsion energy =      119.495214139853
+         Total DFT energy =     -156.373214545520
+      One electron energy =     -444.538139889136
+           Coulomb energy =      193.533998489567
+    Exchange-Corr. energy =      -24.588588217835
+ Nuclear repulsion energy =      119.219515071884
 
- Numeric. integr. density =       31.999981528000
+ Numeric. integr. density =       31.999995605580
 
-     Total iterative time =      2.5s
+     Total iterative time =      0.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.010071D+01
-              MO Center=  1.3D+00, -6.5D-01,  3.4D-01, r^2= 3.2D-02
+ Vector    1  Occ=2.000000D+00  E=-1.013012D+01
+              MO Center=  1.7D-01, -1.7D-01,  9.2D-02, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.985112   6 C  s         
+    10      0.985517   2 C  s                11      0.109939   2 C  s         
+    15     -0.094795   2 C  s                30      0.033063   6 C  s         
 
- Vector    5  Occ=2.000000D+00  E=-8.045557D-01
-              MO Center=  4.7D-02,  1.7D-02,  2.4D-02, r^2= 1.8D+00
+ Vector    2  Occ=2.000000D+00  E=-1.011318D+01
+              MO Center= -7.5D-01, -2.0D-01, -9.0D-02, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.333779   2 C  s                45      0.244302  10 C  s         
-     6      0.234000   1 C  s                30      0.195973   6 C  s         
-    11      0.171002   2 C  s                10     -0.162048   2 C  s         
+     1      0.814248   1 C  s                40     -0.557093  10 C  s         
+     2      0.094167   1 C  s                 6     -0.082383   1 C  s         
+    41     -0.065403  10 C  s                45      0.059762  10 C  s         
 
- Vector    6  Occ=2.000000D+00  E=-6.904048D-01
-              MO Center= -6.7D-01,  5.5D-02, -6.6D-02, r^2= 2.8D+00
+ Vector    3  Occ=2.000000D+00  E=-1.011263D+01
+              MO Center= -2.4D-01,  5.1D-01, -4.1D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.509114   1 C  s                45     -0.403695  10 C  s         
-     1     -0.166963   1 C  s                 2      0.158050   1 C  s         
+    40      0.813572  10 C  s                 1      0.556115   1 C  s         
+    41      0.091549  10 C  s                45     -0.073322  10 C  s         
+     2      0.061607   1 C  s                 6     -0.046854   1 C  s         
+    10      0.027627   2 C  s         
 
- Vector    7  Occ=2.000000D+00  E=-6.785355D-01
-              MO Center=  4.3D-01,  4.0D-02,  3.8D-02, r^2= 2.8D+00
+ Vector    4  Occ=2.000000D+00  E=-1.010169D+01
+              MO Center=  1.3D+00, -6.9D-01,  6.3D-01, r^2= 3.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.413905   6 C  s                45     -0.364004  10 C  s         
-     6     -0.206843   1 C  s                26      0.171198   6 C  s         
-    25     -0.162695   6 C  s                12      0.156496   2 C  px        
+    25      0.985096   6 C  s                26      0.106432   6 C  s         
+    30     -0.080922   6 C  s                15      0.025169   2 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.192042D-01
-              MO Center=  3.9D-01, -1.9D-01,  1.1D-01, r^2= 3.5D+00
+ Vector    5  Occ=2.000000D+00  E=-8.027553D-01
+              MO Center=  1.2D-01, -1.4D-01,  5.5D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.468383   2 C  s                30     -0.283890   6 C  s         
-    45     -0.190641  10 C  s                 6     -0.185908   1 C  s         
-    27     -0.184766   6 C  px               43     -0.153696  10 C  py        
+    15      0.333041   2 C  s                 6      0.239694   1 C  s         
+    45      0.239322  10 C  s                30      0.199104   6 C  s         
+    11      0.171746   2 C  s                10     -0.162026   2 C  s         
+    26      0.113667   6 C  s                25     -0.102969   6 C  s         
+     1     -0.099533   1 C  s                40     -0.099728  10 C  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.519590D-01
-              MO Center=  4.0D-01, -1.9D-01,  1.4D-01, r^2= 3.2D+00
+ Vector    6  Occ=2.000000D+00  E=-6.901617D-01
+              MO Center= -4.6D-01,  9.8D-02, -2.1D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.251216   6 C  py                3     -0.173425   1 C  px        
-    34     -0.161962   7 H  s                32      0.160291   6 C  py        
+     6      0.469365   1 C  s                45     -0.454272  10 C  s         
+     1     -0.153856   1 C  s                40      0.148837  10 C  s         
+     2      0.145475   1 C  s                41     -0.140604  10 C  s         
+    13     -0.107933   2 C  py               23      0.094400   5 H  s         
+    51     -0.092225  12 H  s                19      0.086386   3 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.436035D-01
-              MO Center=  7.1D-02, -7.1D-02,  8.2D-02, r^2= 3.4D+00
+ Vector    7  Occ=2.000000D+00  E=-6.785446D-01
+              MO Center=  4.1D-01, -2.4D-01,  1.7D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.217051   1 C  py               27      0.207327   6 C  px        
-    12     -0.173510   2 C  px               42     -0.166263  10 C  px        
-     8      0.156511   1 C  py               23     -0.155684   5 H  s         
+    30      0.416746   6 C  s                45     -0.304376  10 C  s         
+     6     -0.279865   1 C  s                26      0.172791   6 C  s         
+    25     -0.163883   6 C  s                12      0.159849   2 C  px        
+    40      0.099490  10 C  s                41     -0.095645  10 C  s         
+    34      0.095141   7 H  s                36      0.094656   8 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.318283D-01
-              MO Center= -6.1D-01,  4.2D-01, -2.5D-01, r^2= 2.7D+00
+ Vector    8  Occ=2.000000D+00  E=-5.206725D-01
+              MO Center=  4.6D-01, -3.1D-01,  2.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.243842  10 C  pz                5      0.216363   1 C  pz        
-    48      0.178486  10 C  pz               38     -0.159606   9 H  s         
-     9      0.158408   1 C  pz        
+    15      0.463999   2 C  s                30     -0.283098   6 C  s         
+     6     -0.186623   1 C  s                45     -0.185534  10 C  s         
+    27     -0.176989   6 C  px                3      0.139597   1 C  px        
+    43     -0.140255  10 C  py               11      0.138882   2 C  s         
+    10     -0.134573   2 C  s                34     -0.126904   7 H  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.848642D-01
-              MO Center= -8.8D-01,  2.9D-01, -2.9D-01, r^2= 2.9D+00
+ Vector    9  Occ=2.000000D+00  E=-4.516545D-01
+              MO Center=  4.5D-01, -2.9D-01,  2.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.285461   1 C  pz               44     -0.238476  10 C  pz        
-     9      0.228364   1 C  pz               48     -0.190149  10 C  pz        
-    19     -0.185201   3 H  s                20     -0.170726   3 H  s         
-    38      0.166072   9 H  s         
+    28      0.215134   6 C  py                3     -0.173702   1 C  px        
+    13      0.159970   2 C  py               34     -0.146077   7 H  s         
+    27      0.142183   6 C  px               36      0.141540   8 H  s         
+    32      0.138954   6 C  py               42      0.118769  10 C  px        
+    12      0.118035   2 C  px               35     -0.117921   7 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.701570D-01
-              MO Center= -2.8D-01, -3.1D-01,  1.7D-01, r^2= 3.9D+00
+ Vector   10  Occ=2.000000D+00  E=-4.434818D-01
+              MO Center=  1.7D-01, -1.8D-01,  9.5D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.231194   1 C  py               23     -0.190508   5 H  s         
-     8      0.185638   1 C  py               42      0.180525  10 C  px        
-    24     -0.179386   5 H  s                27     -0.167919   6 C  px        
-     3     -0.153920   1 C  px        
+     4      0.196674   1 C  py               12     -0.190322   2 C  px        
+    42     -0.190212  10 C  px               27      0.184360   6 C  px        
+    23     -0.152385   5 H  s                51     -0.148976  12 H  s         
+     8      0.140799   1 C  py               46     -0.139846  10 C  px        
+    16     -0.125861   2 C  px               30      0.124699   6 C  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.640727D-01
-              MO Center=  6.6D-02,  5.5D-01, -9.4D-02, r^2= 3.0D+00
+ Vector   11  Occ=2.000000D+00  E=-4.297506D-01
+              MO Center= -5.7D-01,  1.9D-01, -3.0D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.255520  10 C  px               12      0.242523   2 C  px        
-    46     -0.213261  10 C  px                3     -0.186496   1 C  px        
-    27     -0.185835   6 C  px               51     -0.159941  12 H  s         
-    52     -0.155205  12 H  s                16      0.151910   2 C  px        
+     5      0.212581   1 C  pz               44      0.212231  10 C  pz        
+     9      0.156611   1 C  pz               48      0.156696  10 C  pz        
+    38     -0.138725   9 H  s                19     -0.138004   3 H  s         
+    21      0.136272   4 H  s                14      0.134977   2 C  pz        
+    49      0.135475  11 H  s                 4      0.127382   1 C  py        
 
- Vector   15  Occ=2.000000D+00  E=-3.334437D-01
-              MO Center=  2.1D-01, -9.4D-02,  7.7D-02, r^2= 3.1D+00
+ Vector   12  Occ=2.000000D+00  E=-3.842097D-01
+              MO Center= -7.3D-01,  2.6D-01, -3.8D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.259213   2 C  py               43     -0.240499  10 C  py        
-    47     -0.186310  10 C  py                3     -0.182076   1 C  px        
-    17      0.177958   2 C  py                4     -0.166981   1 C  py        
-    28     -0.163872   6 C  py               35      0.158627   7 H  s         
+     5      0.238312   1 C  pz               44     -0.236024  10 C  pz        
+     9      0.190744   1 C  pz               48     -0.188738  10 C  pz        
+    38      0.164614   9 H  s                19     -0.162773   3 H  s         
+    21      0.160278   4 H  s                49     -0.158392  11 H  s         
+    39      0.149722   9 H  s                20     -0.147879   3 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.407593D-01
-              MO Center=  5.5D-01, -2.7D-01,  1.7D-01, r^2= 2.2D+00
+ Vector   13  Occ=2.000000D+00  E=-3.692150D-01
+              MO Center=  5.1D-02, -1.0D-01,  3.1D-02, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.365313   6 C  pz               29      0.337225   6 C  pz        
-    18      0.304013   2 C  pz               14      0.294957   2 C  pz        
+    42      0.244695  10 C  px                4      0.195847   1 C  py        
+    46      0.192603  10 C  px               23     -0.173853   5 H  s         
+    51      0.174403  12 H  s                24     -0.164467   5 H  s         
+    52      0.164742  12 H  s                 8      0.154464   1 C  py        
+    28     -0.154270   6 C  py                5     -0.131023   1 C  pz        
 
- Vector   17  Occ=0.000000D+00  E= 3.526504D-02
-              MO Center=  4.6D-01, -2.5D-01,  1.5D-01, r^2= 2.6D+00
+ Vector   14  Occ=2.000000D+00  E=-3.648663D-01
+              MO Center= -8.3D-02, -3.3D-02, -4.2D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33     -0.612289   6 C  pz               18      0.581399   2 C  pz        
-    14      0.357149   2 C  pz               20      0.335727   3 H  s         
-    29     -0.324650   6 C  pz               39      0.314035   9 H  s         
-    22     -0.200910   4 H  s                17      0.195909   2 C  py        
-    32     -0.182656   6 C  py               50     -0.181632  11 H  s         
+    12      0.228193   2 C  px                3     -0.204145   1 C  px        
+    27     -0.204850   6 C  px               42     -0.179387  10 C  px        
+     7     -0.157887   1 C  px               46     -0.153664  10 C  px        
+    16      0.143574   2 C  px               31     -0.112759   6 C  px        
+    50      0.112784  11 H  s                14      0.111414   2 C  pz        
 
- Vector   18  Occ=0.000000D+00  E= 1.189693D-01
-              MO Center= -3.1D-01,  2.1D-01, -9.0D-02, r^2= 6.2D+00
+ Vector   15  Occ=2.000000D+00  E=-3.343266D-01
+              MO Center=  2.9D-01, -2.2D-01,  1.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.260335   1 C  s                45      1.203937  10 C  s         
-    22     -0.675935   4 H  s                52     -0.674885  12 H  s         
-    24     -0.656272   5 H  s                30      0.643148   6 C  s         
-    50     -0.639307  11 H  s                20     -0.617479   3 H  s         
-    39     -0.608138   9 H  s                37     -0.557718   8 H  s         
+    13      0.227503   2 C  py               43     -0.220640  10 C  py        
+     3     -0.204690   1 C  px               47     -0.172485  10 C  py        
+    12      0.157727   2 C  px                7     -0.156882   1 C  px        
+    17      0.157017   2 C  py               35      0.153423   7 H  s         
+    37     -0.153405   8 H  s                 4     -0.149979   1 C  py        
 
- Vector   19  Occ=0.000000D+00  E= 1.582622D-01
-              MO Center= -1.5D-01,  4.3D-01, -6.8D-02, r^2= 5.7D+00
+ Vector   16  Occ=2.000000D+00  E=-2.417051D-01
+              MO Center=  5.9D-01, -3.7D-01,  2.9D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52     -0.885667  12 H  s                46      0.830074  10 C  px        
-    50      0.702041  11 H  s                22      0.694231   4 H  s         
-    24     -0.694816   5 H  s                37     -0.619983   8 H  s         
-    39      0.607977   9 H  s                 8     -0.519037   1 C  py        
-    20      0.509753   3 H  s                 7      0.495544   1 C  px        
+    33      0.323436   6 C  pz               29      0.298456   6 C  pz        
+    18      0.265715   2 C  pz               14      0.262761   2 C  pz        
+    32      0.187752   6 C  py               28      0.173636   6 C  py        
+    13      0.155781   2 C  py               17      0.155820   2 C  py        
+    20      0.125718   3 H  s                39      0.126263   9 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 1.677029D-01
-              MO Center=  4.0D-01, -5.6D-01,  2.7D-01, r^2= 5.2D+00
+ Vector   17  Occ=0.000000D+00  E= 3.564169D-02
+              MO Center=  5.3D-01, -3.4D-01,  2.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.073293   7 H  s                37     -0.837857   8 H  s         
-    32      0.750483   6 C  py               24      0.679394   5 H  s         
-     8      0.641260   1 C  py                6      0.479754   1 C  s         
-    45     -0.467912  10 C  s                22     -0.439950   4 H  s         
-    50      0.412008  11 H  s                52     -0.372085  12 H  s         
+    33     -0.546286   6 C  pz               18      0.523362   2 C  pz        
+    14      0.318665   2 C  pz               32     -0.318333   6 C  py        
+    17      0.311196   2 C  py               29     -0.292777   6 C  pz        
+    39      0.268772   9 H  s                20      0.266602   3 H  s         
+    22     -0.255112   4 H  s                50     -0.250821  11 H  s         
 
- Vector   21  Occ=0.000000D+00  E= 1.837689D-01
-              MO Center= -7.8D-01,  1.3D-01, -2.2D-01, r^2= 6.0D+00
+ Vector   18  Occ=0.000000D+00  E= 1.199047D-01
+              MO Center= -1.9D-01,  1.8D-02, -1.0D-01, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.763442   1 C  s                45     -1.502326  10 C  s         
-    24     -0.922518   5 H  s                20     -0.876779   3 H  s         
-    39      0.775112   9 H  s                50      0.744113  11 H  s         
-    22     -0.640735   4 H  s                52      0.638724  12 H  s         
-    37      0.308048   8 H  s                47     -0.299508  10 C  py        
+     6      1.240923   1 C  s                45      1.233607  10 C  s         
+    52     -0.695617  12 H  s                24     -0.687951   5 H  s         
+    30      0.660818   6 C  s                22     -0.628194   4 H  s         
+    20     -0.624363   3 H  s                50     -0.624778  11 H  s         
+    39     -0.618353   9 H  s                37     -0.531857   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 1.871297D-01
-              MO Center=  2.9D-01,  4.4D-02, -2.2D-01, r^2= 5.9D+00
+ Vector   19  Occ=0.000000D+00  E= 1.579970D-01
+              MO Center= -2.2D-01,  1.1D-01, -1.5D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.249016   6 C  s                39      0.908338   9 H  s         
-    45     -0.907298  10 C  s                37     -0.813185   8 H  s         
-    35     -0.761892   7 H  s                22     -0.623387   4 H  s         
-    52      0.599710  12 H  s                48      0.593695  10 C  pz        
-    20      0.524450   3 H  s                 9      0.450282   1 C  pz        
+    52      0.807441  12 H  s                46     -0.798184  10 C  px        
+    24      0.761048   5 H  s                50     -0.672312  11 H  s         
+    39     -0.664131   9 H  s                22     -0.659183   4 H  s         
+    20     -0.629680   3 H  s                 8      0.523461   1 C  py        
+    37      0.499663   8 H  s                 7     -0.445551   1 C  px        
 
- Vector   23  Occ=0.000000D+00  E= 2.011854D-01
-              MO Center= -3.5D-01, -2.8D-01,  1.4D-01, r^2= 5.7D+00
+ Vector   20  Occ=0.000000D+00  E= 1.660479D-01
+              MO Center=  5.7D-01, -4.5D-01,  3.4D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      1.233148   6 C  s                 9     -0.930966   1 C  pz        
-    20     -0.919005   3 H  s                22      0.872098   4 H  s         
-    35     -0.783279   7 H  s                37     -0.606237   8 H  s         
-    45     -0.593828  10 C  s                50      0.544894  11 H  s         
-    48     -0.498328  10 C  pz               24      0.483903   5 H  s         
+    35      0.986290   7 H  s                37     -0.926855   8 H  s         
+    32      0.651506   6 C  py               24      0.550753   5 H  s         
+     6      0.543875   1 C  s                45     -0.543820  10 C  s         
+     8      0.515019   1 C  py               52     -0.468333  12 H  s         
+    31      0.418595   6 C  px               46      0.407382  10 C  px        
 
- Vector   24  Occ=0.000000D+00  E= 2.062004D-01
-              MO Center= -7.5D-01,  7.7D-01, -3.9D-01, r^2= 4.5D+00
+ Vector   21  Occ=0.000000D+00  E= 1.831157D-01
+              MO Center= -5.9D-01,  1.5D-01, -2.9D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50     -1.120608  11 H  s                39      1.074056   9 H  s         
-    48      0.965664  10 C  pz               20     -0.878753   3 H  s         
-    22      0.750505   4 H  s                 9     -0.743210   1 C  pz        
-    47      0.432369  10 C  py               45      0.340323  10 C  s         
-    52     -0.335803  12 H  s                30     -0.333997   6 C  s         
+     6      1.655346   1 C  s                45     -1.620453  10 C  s         
+    24     -0.839354   5 H  s                52      0.793158  12 H  s         
+    39      0.770692   9 H  s                20     -0.762312   3 H  s         
+    22     -0.746914   4 H  s                50      0.740186  11 H  s         
+     7     -0.308622   1 C  px               47     -0.306498  10 C  py        
 
- Vector   25  Occ=0.000000D+00  E= 2.345042D-01
-              MO Center=  1.5D-01,  6.4D-02,  1.3D-01, r^2= 6.1D+00
+ Vector   22  Occ=0.000000D+00  E= 1.941292D-01
+              MO Center=  1.0D+00, -5.9D-01,  4.1D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52     -1.050104  12 H  s                24      0.998590   5 H  s         
-    46      0.872639  10 C  px                8      0.753449   1 C  py        
-    35     -0.751659   7 H  s                37      0.719369   8 H  s         
-    22     -0.654046   4 H  s                50      0.586693  11 H  s         
-    32     -0.507954   6 C  py               45      0.506218  10 C  s         
+    30      1.776224   6 C  s                35     -1.061109   7 H  s         
+    37     -1.042213   8 H  s                45     -0.829050  10 C  s         
+     6     -0.745085   1 C  s                52      0.697287  12 H  s         
+    24      0.685766   5 H  s                39      0.389478   9 H  s         
+    16     -0.331454   2 C  px               18     -0.312994   2 C  pz        
 
- Vector   26  Occ=0.000000D+00  E= 2.520397D-01
-              MO Center= -3.3D-01,  1.2D-01, -7.1D-02, r^2= 3.6D+00
+ Vector   23  Occ=0.000000D+00  E= 1.976714D-01
+              MO Center= -7.4D-01,  2.3D-01, -2.7D-01, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      2.836398   2 C  s                 6     -1.119241   1 C  s         
-    45     -1.033778  10 C  s                 7     -0.994370   1 C  px        
-    47      0.994617  10 C  py               30     -0.736013   6 C  s         
-    16     -0.630718   2 C  px                8     -0.524096   1 C  py        
-    46      0.342655  10 C  px               52     -0.307429  12 H  s         
+    22     -0.936602   4 H  s                20      0.914401   3 H  s         
+    50     -0.907209  11 H  s                 9      0.855522   1 C  pz        
+    39      0.848522   9 H  s                48      0.788019  10 C  pz        
+    30     -0.511067   6 C  s                47      0.470379  10 C  py        
+     8      0.441425   1 C  py               18     -0.414088   2 C  pz        
 
- Vector   27  Occ=0.000000D+00  E= 3.451342D-01
-              MO Center=  2.3D-01, -2.5D-02,  4.2D-02, r^2= 4.8D+00
+ Vector   24  Occ=0.000000D+00  E= 2.038681D-01
+              MO Center= -9.0D-01,  3.9D-01, -4.9D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.910211   2 C  py                7      1.278657   1 C  px        
-    32     -1.278382   6 C  py               47      1.246845  10 C  py        
-    16      1.225620   2 C  px               37      1.147026   8 H  s         
-    45     -1.142772  10 C  s                 6      1.084001   1 C  s         
-    35     -1.074356   7 H  s                31     -0.660046   6 C  px        
+    50      1.014563  11 H  s                39     -1.005215   9 H  s         
+    20      0.979623   3 H  s                22     -0.968210   4 H  s         
+    48     -0.803855  10 C  pz                9      0.785150   1 C  pz        
+    47     -0.500383  10 C  py                8      0.461540   1 C  py        
+    44     -0.207617  10 C  pz                5      0.204489   1 C  pz        
 
- Vector   28  Occ=0.000000D+00  E= 4.301626D-01
-              MO Center=  1.0D+00, -5.2D-01,  2.8D-01, r^2= 3.4D+00
+ Vector   25  Occ=0.000000D+00  E= 2.353798D-01
+              MO Center=  2.5D-01, -1.6D-01,  1.1D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -2.897983   6 C  s                16      2.701172   2 C  px        
-    31      2.483545   6 C  px               15      2.304405   2 C  s         
-    17     -1.381734   2 C  py               32     -1.326868   6 C  py        
-     8      0.921903   1 C  py               46     -0.793487  10 C  px        
-    52      0.624333  12 H  s                18      0.611629   2 C  pz        
+    52     -1.065253  12 H  s                24      1.039301   5 H  s         
+    46      0.879080  10 C  px               37      0.758561   8 H  s         
+    35     -0.731221   7 H  s                 8      0.587187   1 C  py        
+     7     -0.539820   1 C  px               22     -0.517371   4 H  s         
+    50      0.499189  11 H  s                32     -0.486987   6 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 6.505558D-01
-              MO Center= -4.6D-01,  2.1D-01, -8.4D-02, r^2= 3.4D+00
+ Vector   26  Occ=0.000000D+00  E= 2.486978D-01
+              MO Center= -2.3D-01,  1.6D-02, -1.1D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.610095   1 C  py               46     -0.566057  10 C  px        
-     4     -0.480443   1 C  py               42      0.438366  10 C  px        
-    23      0.373835   5 H  s                51      0.347371  12 H  s         
-    27     -0.342995   6 C  px               47     -0.336485  10 C  py        
-    43      0.273710  10 C  py               15     -0.264732   2 C  s         
+    15      2.840527   2 C  s                 6     -1.097998   1 C  s         
+    45     -1.070400  10 C  s                47      0.932950  10 C  py        
+     7     -0.902339   1 C  px               30     -0.695390   6 C  s         
+     8     -0.604649   1 C  py               16     -0.592216   2 C  px        
+    48     -0.518807  10 C  pz               18     -0.301706   2 C  pz        
+
+ Vector   27  Occ=0.000000D+00  E= 3.447205D-01
+              MO Center=  2.6D-01, -2.0D-01,  1.2D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.806745   2 C  py                7      1.300853   1 C  px        
+    16      1.265752   2 C  px               32     -1.144608   6 C  py        
+     6      1.120446   1 C  s                45     -1.118539  10 C  s         
+    37      1.111035   8 H  s                47      1.110798  10 C  py        
+    35     -1.100029   7 H  s                18     -0.799692   2 C  pz        
+
+ Vector   28  Occ=0.000000D+00  E= 4.362639D-01
+              MO Center=  1.0D+00, -5.8D-01,  5.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.853524   6 C  s                16     -2.542591   2 C  px        
+    31     -2.379312   6 C  px               15     -2.334762   2 C  s         
+    18     -1.245473   2 C  pz               17      1.203508   2 C  py        
+    33     -1.160332   6 C  pz               32      1.143593   6 C  py        
+     8     -0.837094   1 C  py               46      0.811418  10 C  px        
+
+ Vector   29  Occ=0.000000D+00  E= 6.486862D-01
+              MO Center= -3.8D-01,  8.9D-02, -1.8D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46     -0.629309  10 C  px                8      0.580131   1 C  py        
+    42      0.471615  10 C  px                4     -0.453566   1 C  py        
+    23      0.364196   5 H  s                 9     -0.361868   1 C  pz        
+    51      0.359405  12 H  s                27     -0.293606   6 C  px        
+     5      0.269671   1 C  pz               15     -0.264890   2 C  s         
+
+ Vector   30  Occ=0.000000D+00  E= 6.923783D-01
+              MO Center= -5.9D-02, -1.7D-01,  2.7D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.915714   1 C  px               47      0.621239  10 C  py        
+    32     -0.607908   6 C  py                3     -0.580636   1 C  px        
+    48     -0.436947  10 C  pz               31     -0.424054   6 C  px        
+    43     -0.411200  10 C  py               46     -0.400558  10 C  px        
+    17      0.363900   2 C  py               16      0.328864   2 C  px        
+
+ Vector   31  Occ=0.000000D+00  E= 7.019119D-01
+              MO Center=  3.5D-01, -2.6D-01,  1.6D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.551674   6 C  pz                9      0.518395   1 C  pz        
+    33      0.484301   6 C  pz               14     -0.468107   2 C  pz        
+    48      0.457238  10 C  pz               47      0.376104  10 C  py        
+    28     -0.290429   6 C  py               13     -0.288932   2 C  py        
+    32      0.283895   6 C  py                5     -0.267138   1 C  pz        
+
+ Vector   32  Occ=0.000000D+00  E= 7.100909D-01
+              MO Center= -6.2D-02,  7.1D-02, -8.5D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.878604   2 C  px               47     -0.853722  10 C  py        
+     7      0.736122   1 C  px               15     -0.722149   2 C  s         
+     8      0.584946   1 C  py               43      0.553339  10 C  py        
+     3     -0.544440   1 C  px               48      0.533209  10 C  pz        
+    30     -0.515056   6 C  s                18      0.463979   2 C  pz        
+
+ Vector   33  Occ=0.000000D+00  E= 7.680720D-01
+              MO Center= -3.6D-01,  8.1D-02, -1.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.883472   1 C  pz               48     -0.883913  10 C  pz        
+     8      0.530777   1 C  py               44      0.519311  10 C  pz        
+     5     -0.515641   1 C  pz               47     -0.515578  10 C  py        
+    19      0.325848   3 H  s                38     -0.325784   9 H  s         
+    21     -0.318946   4 H  s                 4     -0.312249   1 C  py        
+
+ Vector   34  Occ=0.000000D+00  E= 8.129012D-01
+              MO Center=  7.2D-01, -4.2D-01,  3.6D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.832809   6 C  pz               29     -0.724175   6 C  pz        
+    32      0.496554   6 C  py               18     -0.475045   2 C  pz        
+    28     -0.432905   6 C  py               14      0.411810   2 C  pz        
+    17     -0.313862   2 C  py               13      0.252090   2 C  py        
+    38     -0.247088   9 H  s                19     -0.243492   3 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 8.420491D-01
+              MO Center= -2.5D-02, -9.4D-02,  2.3D-03, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.042564   2 C  py               47      0.805728  10 C  py        
+     7      0.717089   1 C  px               16      0.683588   2 C  px        
+    13     -0.625291   2 C  py                8      0.501061   1 C  py        
+    18     -0.460179   2 C  pz               48     -0.460386  10 C  pz        
+    23      0.397068   5 H  s                51     -0.387511  12 H  s         
+
+ Vector   36  Occ=0.000000D+00  E= 8.488823D-01
+              MO Center=  1.3D+00, -7.0D-01,  6.4D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -0.669762   8 H  s                31      0.663485   6 C  px        
+    34     -0.617071   7 H  s                30      0.524304   6 C  s         
+    27     -0.473300   6 C  px               12     -0.439249   2 C  px        
+     7      0.427129   1 C  px               33      0.322874   6 C  pz        
+    46      0.320713  10 C  px               32     -0.290605   6 C  py        
+
+ Vector   37  Occ=0.000000D+00  E= 9.008461D-01
+              MO Center= -1.0D-01, -1.5D-02, -4.5D-02, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.773722   2 C  px               30     -1.458829   6 C  s         
+    46     -1.138536  10 C  px               18      1.036203   2 C  pz        
+     6      0.801525   1 C  s                45      0.789804  10 C  s         
+     8      0.785710   1 C  py               17     -0.758724   2 C  py        
+     9     -0.740018   1 C  pz               24      0.602716   5 H  s         
+
+ Vector   38  Occ=0.000000D+00  E= 9.301345D-01
+              MO Center= -1.3D-01, -2.4D-02, -7.8D-02, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.207480  10 C  pz                9      1.167621   1 C  pz        
+    18     -1.145430   2 C  pz                8      0.830413   1 C  py        
+    17     -0.811465   2 C  py               47      0.743577  10 C  py        
+    22     -0.584379   4 H  s                50     -0.586621  11 H  s         
+    14      0.541535   2 C  pz               39      0.512789   9 H  s         
+
+ Vector   39  Occ=0.000000D+00  E= 9.720038D-01
+              MO Center= -5.7D-01,  1.9D-01, -3.0D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.965920   2 C  px               30     -0.771345   6 C  s         
+    46     -0.507824  10 C  px               18      0.496230   2 C  pz        
+    19      0.491526   3 H  s                38      0.493639   9 H  s         
+    21      0.488514   4 H  s                49      0.489202  11 H  s         
+    17     -0.462393   2 C  py                8      0.453752   1 C  py        
+
+ Vector   40  Occ=0.000000D+00  E= 9.939400D-01
+              MO Center=  1.0D-01, -1.3D-01,  3.8D-02, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      1.324443  10 C  px               17     -1.054339   2 C  py        
+     8      0.933131   1 C  py               24      0.773452   5 H  s         
+    52     -0.774756  12 H  s                16     -0.744307   2 C  px        
+     9     -0.712909   1 C  pz                6     -0.704738   1 C  s         
+    35      0.696838   7 H  s                37     -0.696884   8 H  s         
+
+ Vector   41  Occ=0.000000D+00  E= 1.043694D+00
+              MO Center= -7.3D-01,  2.5D-01, -3.8D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.678079   2 C  pz               20      0.678301   3 H  s         
+    50     -0.644957  11 H  s                39      0.638524   9 H  s         
+    22     -0.621862   4 H  s                19     -0.575176   3 H  s         
+    38     -0.565843   9 H  s                21      0.559458   4 H  s         
+    49      0.557742  11 H  s                14     -0.382786   2 C  pz        
+
+ Vector   42  Occ=0.000000D+00  E= 1.053088D+00
+              MO Center=  9.4D-01, -5.4D-01,  4.8D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.454857   6 C  py               35      1.315383   7 H  s         
+    37     -1.304548   8 H  s                31      0.979151   6 C  px        
+    46     -0.760779  10 C  px               28     -0.724064   6 C  py        
+    33     -0.624671   6 C  pz                8     -0.550583   1 C  py        
+    24     -0.501659   5 H  s                52      0.492508  12 H  s         
+
+ Vector   43  Occ=0.000000D+00  E= 1.077127D+00
+              MO Center= -9.9D-01,  3.8D-01, -5.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.977763   3 H  s                39     -0.981355   9 H  s         
+    50      0.945661  11 H  s                22     -0.937692   4 H  s         
+    38      0.604741   9 H  s                19     -0.595445   3 H  s         
+     9      0.589285   1 C  pz               48     -0.578748  10 C  pz        
+    49     -0.570547  11 H  s                21      0.566657   4 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 1.086077D+00
+              MO Center= -9.4D-02, -8.9D-02,  7.9D-03, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.782879   5 H  s                51     -0.753117  12 H  s         
+    24     -0.595510   5 H  s                32     -0.574359   6 C  py        
+    52      0.560514  12 H  s                17     -0.515503   2 C  py        
+    46      0.440894  10 C  px               31     -0.414778   6 C  px        
+    16     -0.384082   2 C  px                7     -0.376148   1 C  px        
+
+ Vector   45  Occ=0.000000D+00  E= 1.110067D+00
+              MO Center=  3.2D-01, -2.0D-01,  1.4D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.939233   5 H  s                52      0.943524  12 H  s         
+    51     -0.774180  12 H  s                23     -0.751243   5 H  s         
+    31      0.654702   6 C  px               37     -0.635490   8 H  s         
+    35     -0.612901   7 H  s                27     -0.408351   6 C  px        
+    30      0.399568   6 C  s                 6     -0.328269   1 C  s         
+
+ Vector   46  Occ=0.000000D+00  E= 1.144204D+00
+              MO Center= -6.7D-01,  2.7D-01, -3.5D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.836345  12 H  s                 8      0.805879   1 C  py        
+    24      0.798103   5 H  s                47      0.740128  10 C  py        
+    46      0.627272  10 C  px               45      0.559475  10 C  s         
+     6     -0.542329   1 C  s                19     -0.485538   3 H  s         
+    21     -0.487272   4 H  s                49      0.486593  11 H  s         
+
+ Vector   47  Occ=0.000000D+00  E= 1.167227D+00
+              MO Center=  2.6D-01, -2.1D-01,  1.4D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.736206   2 C  px               30     -1.654786   6 C  s         
+    31      1.395073   6 C  px               18      1.351752   2 C  pz        
+    17     -1.321949   2 C  py               35     -0.729490   7 H  s         
+    37     -0.728941   8 H  s                15      0.719755   2 C  s         
+     6      0.675996   1 C  s                33      0.677349   6 C  pz        
+
+ Vector   48  Occ=0.000000D+00  E= 1.423271D+00
+              MO Center=  4.8D-01, -3.2D-01,  2.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      2.283651   6 C  s                26     -1.248660   6 C  s         
+    11     -0.930743   2 C  s                15      0.903879   2 C  s         
+    16     -0.784845   2 C  px               37     -0.611698   8 H  s         
+    35     -0.604701   7 H  s                 2     -0.541075   1 C  s         
+    41     -0.542517  10 C  s                45      0.519859  10 C  s         
+
+ Vector   49  Occ=0.000000D+00  E= 1.514960D+00
+              MO Center=  6.5D-01, -4.1D-01,  3.4D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      3.098861   2 C  py               16      2.177001   2 C  px        
+    32     -2.180575   6 C  py               31     -1.480498   6 C  px        
+    45     -1.395341  10 C  s                 6      1.361377   1 C  s         
+    18     -1.363726   2 C  pz               33      0.968652   6 C  pz        
+     7      0.865482   1 C  px               35     -0.745342   7 H  s         
+
+ Vector   50  Occ=0.000000D+00  E= 1.742857D+00
+              MO Center=  4.4D-01, -2.8D-01,  2.0D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      3.739855   6 C  s                 6     -1.917810   1 C  s         
+    45     -1.876442  10 C  s                15     -1.808049   2 C  s         
+    16     -1.675281   2 C  px               26     -1.313964   6 C  s         
+    31     -0.952461   6 C  px               41      0.946500  10 C  s         
+     2      0.934902   1 C  s                18     -0.784681   2 C  pz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.912420D+00
+              MO Center=  3.7D-02, -9.4D-02,  1.5D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      4.932545   2 C  s                45     -2.708688  10 C  s         
+     6     -2.667403   1 C  s                30     -2.173573   6 C  s         
+    11     -1.621277   2 C  s                41      0.965661  10 C  s         
+     2      0.952401   1 C  s                 7     -0.608727   1 C  px        
+    31      0.576041   6 C  px               52      0.498718  12 H  s         
+
+ Vector   52  Occ=0.000000D+00  E= 2.033021D+00
+              MO Center= -5.1D-01,  1.5D-01, -2.5D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.071037   1 C  s                45     -4.030567  10 C  s         
+    17      2.239392   2 C  py               16      1.589608   2 C  px        
+     2     -1.497336   1 C  s                41      1.483454  10 C  s         
+    18     -0.986124   2 C  pz               32     -0.867084   6 C  py        
+     7      0.755993   1 C  px               47      0.723370  10 C  py        
 
 
  center of mass
  --------------
- x =   0.01758662 y =   0.00805594 z =   0.05150000
+ x =   0.16617882 y =  -0.23970923 z =   0.07962491
 
  moments of inertia (a.u.)
  ------------------
-         207.267580703190         -12.809840569694         -10.952721150674
-         -12.809840569694         224.971051876022          53.944353968099
-         -10.952721150674          53.944353968099         371.671351642090
+         216.727329402521         -23.032994045760         -23.921836083520
+         -23.032994045760         251.076782735003          79.257025398138
+         -23.921836083520          79.257025398138         341.311938713509
 
      Multipole analysis of the density
      ---------------------------------
@@ -137211,19 +235124,80 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
-     1   1 0 0     -0.171912      0.235582      0.235582     -0.643076
-     1   0 1 0      0.060383     -0.392237     -0.392237      0.844858
-     1   0 0 1     -0.119888     -0.539127     -0.539127      0.958366
+     1   1 0 0     -0.161230     -2.151085     -2.151085      4.140940
+     1   0 1 0      0.072879      3.590629      3.590629     -7.108379
+     1   0 0 1     -0.088680     -1.002347     -1.002347      1.916014
 
-     2   2 0 0    -19.010549    -72.580144    -72.580144    126.149738
-     2   1 1 0      0.179686     -4.428189     -4.428189      9.036065
-     2   1 0 1     -0.032125     -3.165460     -3.165460      6.298796
-     2   0 2 0    -19.117588    -67.598892    -67.598892    116.080197
-     2   0 1 1     -0.455092     16.726135     16.726135    -33.907362
-     2   0 0 2    -20.775773    -21.910035    -21.910035     23.044297
+     2   2 0 0    -19.112330    -70.807492    -70.807492    122.502654
+     2   1 1 0      0.301805     -7.077123     -7.077123     14.456051
+     2   1 0 1      0.198614     -7.243475     -7.243475     14.685564
+     2   0 2 0    -19.417686    -61.153820    -61.153820    102.889953
+     2   0 1 1     -0.804269     24.835537     24.835537    -50.475344
+     2   0 0 2    -20.376993    -32.166872    -32.166872     43.956750
 
 
- Parallel integral file used      23 records with       0 large values
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :    12
+          No. of electrons :    32
+           Alpha electrons :    16
+            Beta electrons :    16
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: ***
+          AO basis - number of functions:    52
+                     number of shells:    36
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         B3LYP Method XC Potential
+                     Hartree-Fock (Exact) Exchange  0.200          
+                        Slater Exchange Functional  0.800 local    
+                    Becke 1988 Exchange Functional  0.720 non-local
+              Lee-Yang-Parr Correlation Functional  0.810          
+                  VWN I RPA Correlation Functional  0.190 local    
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49           9.0       434
+          H                   0.35       45          10.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   556
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        *** iters           *** iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
 
 
 
@@ -137244,195 +235218,221 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C      -2.385290  -1.361020   0.288111   -0.000836   0.000754  -0.000634
-   2 C       0.175071  -0.070553   0.208601   -0.000214   0.000786   0.002486
-   3 H      -3.143553  -1.540674  -1.641897   -0.001115  -0.000160  -0.000928
-   4 H      -3.761954  -0.241863   1.364783   -0.001479   0.000593  -0.001228
-   5 H      -2.252977  -3.251112   1.107957    0.000500   0.000823  -0.000884
-   6 C       2.369958  -1.227056   0.644151    0.000368   0.000840  -0.000749
-   7 H       2.483444  -3.193979   1.206479   -0.000495   0.000485  -0.001079
-   8 H       4.134209  -0.212733   0.355124   -0.000383   0.002486  -0.002945
-   9 H      -0.391778   2.394477  -2.816726    0.001874  -0.007962   0.003048
-  10 C       0.114752   2.591465  -0.818112    0.000730  -0.000175   0.001975
-  11 H      -1.309612   3.762056   0.125982    0.000689   0.000393   0.000663
-  12 H       1.952199   3.531671  -0.679848    0.000362   0.001138   0.000276
+   1 C      -2.241110  -1.572626   0.354340   -0.000036   0.000087   0.000084
+   2 C       0.328060  -0.316382   0.173234   -0.000103   0.000015   0.000297
+   3 H      -2.965512  -1.993853  -1.544546    0.000278   0.000243  -0.000024
+   4 H      -3.608909  -0.305677   1.266412   -0.000173   0.000061  -0.000151
+   5 H      -2.150957  -3.334452   1.431591   -0.000076   0.000041  -0.000068
+   6 C       2.409986  -1.312026   1.190207   -0.000056  -0.000027   0.000141
+   7 H       2.377292  -3.088730   2.215969    0.000479  -0.000181  -0.000098
+   8 H       4.232185  -0.384946   1.019093   -0.000176   0.000038  -0.000258
+   9 H      -0.247264   1.827600  -3.249131    0.000093  -0.000204   0.000075
+  10 C       0.367002   2.146999  -1.292290   -0.000098  -0.000109   0.000100
+  11 H      -0.940415   3.521845  -0.451557    0.000033   0.000143  -0.000183
+  12 H       2.260886   2.974042  -1.324769   -0.000164  -0.000107   0.000085
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       0.09   |
+                 |  CPU   |       0.00   |       0.00   |
                  ----------------------------------------
-                 |  WALL  |       0.00   |       0.10   |
+                 |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
  neb: finished bead                     9
- neb: final energy  -156.37096441457174     
- neb: sum0,sum0_old=   9.8913804342607489E-003   1.3278998851789760E-002                    1 T  0.10000000000000002     
+ neb: final energy  -156.37321454551980     
+ neb: sum0a,sum0b,sum0,sum0_old=   1.7214704658769018E-004   1.4764819672998357E-004   1.4764819672998357E-004   1.7214704658769018E-004                    1 T  0.10000000000000002     
+ neb: imax,Gmax=                  134   4.2615889083700920E-003
 
  neb: Path Energy #                   10
- ----------------------------
- neb:                     1  -156.37324321788495     
- neb:                     2  -156.37090903036551     
- neb:                     3  -156.36095245190882     
- neb:                     4  -156.32249014230547     
- neb:                     5  -156.23213131682817     
- neb:                     6  -156.23004354650891     
- neb:                     7  -156.32089165642719     
- neb:                     8  -156.36028913228176     
- neb:                     9  -156.37096441457174     
- neb:                    10  -156.37318706516635     
+ neb: ----------------------------
+ neb:                     1  -156.36598747812050     
+ neb:                     2  -156.36920422151192     
+ neb:                     3  -156.37115305980660     
+ neb:                     4  -156.37221833771599     
+ neb:                     5  -156.37265999343913     
+ neb:                     6  -156.37286509202517     
+ neb:                     7  -156.37301826169687     
+ neb:                     8  -156.37313667600830     
+ neb:                     9  -156.37321454551980     
+ neb:                    10  -156.37324210601236     
+ neb:
+ neb:                                           NEB Path Energy
+ neb: Energy (au)
+ neb: -0.156E+03 *                                                                          
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                 *                                                                 
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                                                                                   
+ neb:   :                           *                                                       
+ neb:   :                                                                                   
+ neb:   :                                    *                                              
+ neb:   :                                              *                                    
+ neb:   :                                                       *         *                 
+ neb: -0.156E+03                                                                   *       *
+ neb:            |....................................|....................................|
+ neb:       0.100E+01                            0.550E+01                            0.100E+02
+ neb:                                            Path
 
-
- XYZ FILE for bead_list:bead_list                                         
+ XYZ FILE for bead_list:bead                                              
  ------------------------------------------
                    12
- energy=  -156.37324321788495     
-C          -1.300280   -0.634751    0.116911
-C           0.005174    0.129343    0.001902
-H          -1.454897   -1.265552   -0.768832
-H          -2.152852    0.043728    0.214701
-H          -1.280033   -1.299489    0.991016
-C           1.245583   -0.732863   -0.136895
-H           1.348056   -1.399920    0.729643
-H           2.149766   -0.122068   -0.215375
-H           1.173544   -1.367715   -1.030273
-C           0.058497    1.462640    0.021371
-H          -0.837380    2.067801    0.121336
-H           0.999949    1.996997   -0.061952
+energy=   -156.365987
+C          -1.196454   -0.819891    0.188496
+C           0.159415   -0.148215    0.143678
+H          -1.535961   -1.108139   -0.819209
+H          -1.952773   -0.140405    0.597525
+H          -1.154383   -1.718872    0.803747
+C           1.279547   -0.697498    0.596071
+H           1.263918   -1.621257    1.151172
+H           2.229169   -0.186928    0.476989
+H           0.032117    0.723645   -1.643164
+C           0.197882    1.130242   -0.637214
+H          -0.546717    1.853230   -0.264074
+H           1.179367    1.612240   -0.610464
                    12
- energy=  -156.37090903036551     
-C          -1.297920   -0.657135    0.146571
-C          -0.008241    0.136902    0.089171
-H          -1.457537   -1.177611   -0.809944
-H          -2.156667   -0.008907    0.331624
-H          -1.253211   -1.431948    0.922108
-C           1.229172   -0.704056   -0.103133
-H           1.291193   -1.523134    0.620853
-H           2.147454   -0.113100   -0.049197
-H           1.137438   -1.123548   -1.109170
-C           0.056135    1.465653    0.019267
-H          -0.826841    2.092552    0.058449
-H           1.017324    1.952618   -0.123697
+energy=   -156.369204
+C          -1.196321   -0.821625    0.193996
+C           0.161387   -0.151598    0.147964
+H          -1.530706   -1.103808   -0.817249
+H          -1.953732   -0.140450    0.600805
+H          -1.158932   -1.724196    0.805969
+C           1.280346   -0.697638    0.612856
+H           1.270164   -1.633834    1.151635
+H           2.231727   -0.190887    0.482706
+H           0.013701    0.769621   -1.662626
+C           0.200592    1.125201   -0.642453
+H          -0.550207    1.845010   -0.285075
+H           1.181412    1.608249   -0.610506
                    12
- energy=  -156.36095245190882     
-C          -1.297432   -0.671943    0.168512
-C          -0.022541    0.150516    0.176135
-H          -1.482476   -1.084287   -0.839369
-H          -2.150890   -0.053532    0.443942
-H          -1.224942   -1.534938    0.842537
-C           1.216512   -0.665770   -0.063946
-H           1.251831   -1.597364    0.514623
-H           2.146924   -0.110003    0.086906
-H           1.054666   -0.811189   -1.136430
-C           0.049983    1.469891    0.016548
-H          -0.824491    2.104680    0.018366
-H           1.024538    1.923109   -0.162591
+energy=   -156.371153
+C          -1.195302   -0.822152    0.196299
+C           0.163115   -0.152884    0.143233
+H          -1.524305   -1.099476   -0.817097
+H          -1.953658   -0.140266    0.601772
+H          -1.163418   -1.726937    0.806852
+C           1.281018   -0.696274    0.619339
+H           1.278524   -1.642118    1.145402
+H           2.234699   -0.194288    0.484692
+H           0.001286    0.817452   -1.685464
+C           0.199588    1.126222   -0.652248
+H          -0.559263    1.840595   -0.306502
+H           1.178856    1.611882   -0.610230
                    12
- energy=  -156.32249014230547     
-C          -1.294490   -0.677620    0.169977
-C          -0.027678    0.161164    0.214489
-H          -1.535803   -1.018597   -0.854477
-H          -2.119833   -0.067291    0.526634
-H          -1.199631   -1.583984    0.780867
-C           1.219333   -0.638927   -0.028544
-H           1.244875   -1.621771    0.485104
-H           2.155910   -0.104590    0.158823
-H           0.864295   -0.417086   -1.087696
-C           0.042198    1.472023   -0.022681
-H          -0.832002    2.095135    0.010243
-H           1.022484    1.927140   -0.175743
+energy=   -156.372218
+C          -1.194255   -0.822071    0.196090
+C           0.164998   -0.154428    0.135783
+H          -1.517228   -1.092415   -0.819739
+H          -1.952389   -0.139555    0.602061
+H          -1.169689   -1.729517    0.804595
+C           1.280157   -0.696977    0.624595
+H           1.284841   -1.649537    1.142472
+H           2.237100   -0.200432    0.494731
+H          -0.005605    0.867824   -1.706229
+C           0.198415    1.130813   -0.660646
+H          -0.565378    1.841221   -0.319335
+H           1.176540    1.617248   -0.607002
                    12
- energy=  -156.23213131682817     
-C          -1.291672   -0.685245    0.164755
-C           0.008657    0.116748    0.159639
-H          -1.575838   -1.008521   -0.848570
-H          -2.087889   -0.050567    0.551014
-H          -1.202710   -1.587320    0.779188
-C           1.250654   -0.668059    0.066271
-H           1.267368   -1.659762    0.543837
-H           2.176352   -0.106036    0.154292
-H           0.597704   -0.057554   -1.075211
-C           0.045429    1.459874   -0.108525
-H          -0.833629    2.058919    0.003832
-H           1.020055    1.939870   -0.171241
+energy=   -156.372660
+C          -1.193711   -0.822513    0.194465
+C           0.166244   -0.156946    0.123994
+H          -1.521702   -1.082383   -0.821521
+H          -1.946587   -0.140019    0.610967
+H          -1.170387   -1.734594    0.797184
+C           1.278897   -0.696513    0.625340
+H           1.286780   -1.650729    1.143011
+H           2.238112   -0.202965    0.502342
+H          -0.030873    0.908396   -1.721814
+C           0.194869    1.134134   -0.670977
+H          -0.560675    1.846188   -0.315046
+H           1.176851    1.612842   -0.622404
                    12
- energy=  -156.23004354650891     
-C          -1.284187   -0.698319    0.166418
-C           0.072691    0.004659    0.173202
-H          -1.578986   -1.003399   -0.849218
-H          -2.074607   -0.045096    0.550491
-H          -1.214067   -1.595353    0.780148
-C           1.258735   -0.684598    0.215770
-H           1.289726   -1.691254    0.577417
-H           2.180628   -0.111692    0.140408
-H           0.397267    0.293525   -1.127203
-C           0.073669    1.414188   -0.246157
-H          -0.815641    2.017769   -0.016721
-H           1.020847    1.937883   -0.155769
+energy=   -156.372865
+C          -1.192273   -0.824448    0.192693
+C           0.167933   -0.160147    0.114784
+H          -1.532921   -1.073752   -0.821494
+H          -1.937763   -0.143589    0.625137
+H          -1.164530   -1.741904    0.787314
+C           1.278446   -0.696163    0.625446
+H           1.283367   -1.648003    1.148220
+H           2.238657   -0.202899    0.509466
+H          -0.060371    0.928516   -1.724535
+C           0.193215    1.134762   -0.675709
+H          -0.546256    1.851521   -0.295847
+H           1.181332    1.601944   -0.643564
                    12
- energy=  -156.32089165642719     
-C          -1.279441   -0.703099    0.173677
-C           0.085559   -0.037083    0.243711
-H          -1.565893   -0.966303   -0.861927
-H          -2.070452   -0.043982    0.552371
-H          -1.241445   -1.619168    0.757003
-C           1.256488   -0.674198    0.303045
-H           1.319853   -1.706593    0.592973
-H           2.173307   -0.106146    0.134270
-H           0.235879    0.692248   -1.253205
-C           0.095975    1.350324   -0.329873
-H          -0.785852    1.967199   -0.060383
-H           1.012100    1.921273   -0.148305
+energy=   -156.373018
+C          -1.190327   -0.826590    0.191025
+C           0.169922   -0.162932    0.107229
+H          -1.544862   -1.066458   -0.820603
+H          -1.928448   -0.148272    0.639843
+H          -1.156718   -1.749136    0.777479
+C           1.278006   -0.695895    0.626221
+H           1.277120   -1.644180    1.155398
+H           2.239185   -0.202832    0.517737
+H          -0.085915    0.941735   -1.722797
+C           0.193227    1.135034   -0.678006
+H          -0.529654    1.856240   -0.274851
+H           1.186832    1.591363   -0.663174
                    12
- energy=  -156.36028913228176     
-C          -1.275795   -0.707668    0.170913
-C           0.086069   -0.036112    0.200511
-H          -1.595746   -0.887915   -0.870895
-H          -2.049442   -0.073336    0.621797
-H          -1.237483   -1.668161    0.683517
-C           1.254976   -0.658032    0.338545
-H           1.329407   -1.703017    0.603797
-H           2.172351   -0.101985    0.145286
-H           0.016034    1.029659   -1.420084
-C           0.081480    1.351954   -0.377758
-H          -0.758595    1.968902   -0.035674
-H           1.017434    1.898838   -0.226425
+energy=   -156.373137
+C          -1.188057   -0.829390    0.189307
+C           0.172005   -0.165690    0.099508
+H          -1.557076   -1.060203   -0.819183
+H          -1.918788   -0.154548    0.655127
+H          -1.147767   -1.757004    0.767372
+C           1.277273   -0.695734    0.627256
+H           1.269087   -1.640173    1.163029
+H           2.239748   -0.203462    0.527108
+H          -0.109589    0.954542   -1.720519
+C           0.193688    1.135339   -0.680303
+H          -0.513036    1.860043   -0.254951
+H           1.192013    1.581695   -0.682142
                    12
- energy=  -156.37096441457174     
-C          -1.262241   -0.720220    0.152462
-C           0.092644   -0.037335    0.110387
-H          -1.663496   -0.815289   -0.868854
-H          -1.990740   -0.127988    0.722212
-H          -1.192224   -1.720414    0.586305
-C           1.254127   -0.649330    0.340870
-H           1.314181   -1.690180    0.638441
-H           2.187728   -0.112574    0.187924
-H          -0.207320    1.267102   -1.490546
-C           0.060724    1.371344   -0.432926
-H          -0.693017    1.990793    0.066667
-H           1.033059    1.868879   -0.359760
+energy=   -156.373215
+C          -1.185944   -0.832197    0.187508
+C           0.173602   -0.167422    0.091671
+H          -1.569281   -1.055101   -0.817338
+H          -1.909752   -0.161757    0.670156
+H          -1.138237   -1.764515    0.757565
+C           1.275309   -0.694294    0.629830
+H           1.258008   -1.634485    1.172640
+H           2.239575   -0.203705    0.539280
+H          -0.130847    0.967124   -1.719365
+C           0.194209    1.136143   -0.683850
+H          -0.497646    1.863679   -0.238954
+H           1.196409    1.573795   -0.701037
                    12
- energy=  -156.37318706516635     
-C          -1.243162   -0.741046    0.129202
-C           0.103882   -0.041990    0.021709
-H          -1.744537   -0.764197   -0.850658
-H          -1.902981   -0.197267    0.822613
-H          -1.133470   -1.770882    0.487565
-C           1.252389   -0.644960    0.342810
-H           1.276601   -1.672745    0.698321
-H           2.209763   -0.132513    0.261731
-H          -0.401488    1.431839   -1.480581
-C           0.050010    1.392581   -0.477357
-H          -0.574854    2.007810    0.188115
-H           1.051000    1.838961   -0.526409
+energy=   -156.373242
+C          -1.183899   -0.834919    0.185815
+C           0.175167   -0.168368    0.083646
+H          -1.582181   -1.050120   -0.815213
+H          -1.900812   -0.169417    0.685943
+H          -1.127794   -1.772186    0.747651
+C           1.272938   -0.692498    0.633088
+H           1.244520   -1.628545    1.182902
+H           2.239581   -0.204405    0.552860
+H          -0.150214    0.978976   -1.719460
+C           0.195195    1.137546   -0.688628
+H          -0.483048    1.867591   -0.226070
+H           1.200825    1.567373   -0.720233
 
- neb: imax,Gmax=                   98   4.5795205292587030E-002
       
      NEB Method
-     algorithm      =         0
+     algorithm      =         3 (QN Fixed Point - Damped Verlet)
      maxiter        =        10
      nbeads         =        10
      nhist          =        10
      natoms         =        12
+     system type    =         0
      stepsize       = 0.100E+00
      trust          = 0.100E+00
      kbeads         = 0.100E+01
@@ -137440,16 +235440,46 @@ H           1.051000    1.838961   -0.526409
      Grms tolerance = 0.300E-03
      Xmax tolerance = 0.180E-03
      Xrms tolerance = 0.120E-03
+     First Replica  = frozen
+     Last Replica   = frozen
       
 
      Step    Intrinsic E    Mid-Point E      Minimum E      Maximum E   Gmax     Grms     Xrms     Xmax   Walltime
      ---- -------------- -------------- -------------- -------------- -------- -------- -------- -------- --------
-@neb   10    -156.325209    -156.232131    -156.373243    -156.230044  0.45795  0.00276  0.00167  0.13501  14323.1
-                                              ok                    
+@neb   10    -156.371793    -156.372660    -156.373242    -156.365987  0.00426  0.00064  0.00091  0.00527    153.1
+                                                                    
 
+ it,converged=                   10 F
 @neb   NEB calculation not converged
+@neb  Try increasing number of steps or...Try increasing the number of beads.
+@neb
+@neb                                          Final NEB Path Energy
+@neb Energy (au)
+@neb -0.156E+03 *                                                                          
+@neb   :                                                                                   
+@neb   :                                                                                   
+@neb   :                                                                                   
+@neb   :                                                                                   
+@neb   :                                                                                   
+@neb   :                                                                                   
+@neb   :                                                                                   
+@neb   :                 *                                                                 
+@neb   :                                                                                   
+@neb   :                                                                                   
+@neb   :                                                                                   
+@neb   :                                                                                   
+@neb   :                                                                                   
+@neb   :                           *                                                       
+@neb   :                                                                                   
+@neb   :                                    *                                              
+@neb   :                                              *                                    
+@neb   :                                                       *         *                 
+@neb -0.156E+03                                                                   *       *
+@neb            |....................................|....................................|
+@neb       0.100E+01                            0.550E+01                            0.100E+02
+@neb                                            Path
 
- Task  times  cpu:      299.5s     wall:      433.8s
+ Task  times  cpu:       42.5s     wall:       42.5s
 
 
                                 NWChem Input Module
@@ -137461,17 +235491,6 @@ H           1.051000    1.838961   -0.526409
   No active global arrays
 
 
-
-                         GA Statistics for process    0
-                         ------------------------------
-
-       create   destroy   get      put      acc     scatter   gather  read&inc
-calls: 4.08e+04 4.08e+04 6.28e+06 2.21e+05 4.08e+06    0        0        0     
-number of processes/call 1.08e+00 1.55e+00 1.02e+00 0.00e+00 0.00e+00
-bytes total:             2.49e+09 3.86e+08 1.17e+09 0.00e+00 0.00e+00 0.00e+00
-bytes remote:            1.36e+09 1.29e+08 6.85e+08 0.00e+00 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 327416 bytes
-
 MA_summarize_allocated_blocks: starting scan ...
 MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
 MA usage statistics:
@@ -137480,11 +235499,11 @@ MA usage statistics:
 					      heap	     stack
 					      ----	     -----
 	current number of blocks	         0	         0
-	maximum number of blocks	        34	        55
+	maximum number of blocks	        36	        67
 	current total bytes		         0	         0
-	maximum total bytes		   7085376	  22513448
-	maximum total K-bytes		      7086	     22514
-	maximum total M-bytes		         8	        23
+	maximum total bytes		 456364760	  22513640
+	maximum total K-bytes		    456365	     22514
+	maximum total M-bytes		       457	        23
 
 
                                      CITATION
@@ -137492,29 +235511,769 @@ MA usage statistics:
                 Please cite the following reference when publishing
                            results obtained with NWChem:
 
-                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
-              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
-                        E. Apra, T.L. Windus, W.A. de Jong
-                 "NWChem: a comprehensive and scalable open-source
-                  solution for large scale molecular simulations"
-                      Comput. Phys. Commun. 181, 1477 (2010)
-                           doi:10.1016/j.cpc.2010.04.018
-
-                              AUTHORS & CONTRIBUTORS
-                              ----------------------
           E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
-       T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
-        J. Hammond, J. Autschbach, K. Bhaskaran Nair, J. Brabec, F. Aquino,
-     S. Hirata, M. T. Hackler, K. Lopata, J. Mullin, P. Nichols, R. Peverati,
-    J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith,
- J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia
-        L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
-      L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
-   K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
-       D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
-        K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
-        B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
-   X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann,
- G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
 
- Total times  cpu:      972.2s     wall:     1432.4s
+                                      AUTHORS
+                                      -------
+  E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
+       A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
+   H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
+    K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
+     M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
+     S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
+      V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
+        J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
+        A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
+     D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
+     B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis,
+     A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
+   H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
+    K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
+   H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
+   A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
+   R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
+   K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
+                               A. T. Wong, Z. Zhang.
+
+ Total times  cpu:      154.2s     wall:      154.2s
+[1723372398.776167] [t154:81918:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372398.883286] [t154:81918:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.847463] [t154:81918:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.847625] [t154:81918:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.899772] [t154:81918:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372400.453723] [t155:185063:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372400.561083] [t155:185063:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.806082] [t155:185063:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.806293] [t155:185063:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.883347] [t155:185063:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372400.369617] [t156:152243:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372400.458087] [t156:152243:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.830388] [t156:152243:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.830566] [t156:152243:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.899568] [t156:152243:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.976043] [t153:116188:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.075643] [t153:116188:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.797560] [t153:116188:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.797720] [t153:116188:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.872579] [t153:116188:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372399.037534] [t153:116226:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.168488] [t153:116226:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.810412] [t153:116226:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.810592] [t153:116226:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.877667] [t153:116226:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.889941] [t153:116131:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372398.981928] [t153:116131:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.797492] [t153:116131:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.797656] [t153:116131:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.872460] [t153:116131:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372399.042471] [t153:116282:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.185007] [t153:116282:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.799483] [t153:116282:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.799648] [t153:116282:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.872779] [t153:116282:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.663917] [t155:184281:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372398.754323] [t155:184281:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.832361] [t155:184281:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.832540] [t155:184281:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.900338] [t155:184281:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372400.438261] [t155:185057:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372400.526600] [t155:185057:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.811927] [t155:185057:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.812094] [t155:185057:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.896154] [t155:185057:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372400.451409] [t155:185065:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372400.557669] [t155:185065:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.812074] [t155:185065:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.812291] [t155:185065:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.884061] [t155:185065:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.993521] [t153:116217:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.122206] [t153:116217:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.799967] [t153:116217:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.800131] [t153:116217:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.872879] [t153:116217:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372399.002645] [t156:151324:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.124373] [t156:151324:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.810302] [t156:151324:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.810462] [t156:151324:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.883945] [t156:151324:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372399.013852] [t156:151452:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.146216] [t156:151452:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.809728] [t156:151452:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.809900] [t156:151452:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.883640] [t156:151452:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372399.022544] [t156:151350:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.149088] [t156:151350:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.810394] [t156:151350:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.810560] [t156:151350:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.884036] [t156:151350:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372400.307246] [t154:82767:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372400.389144] [t154:82767:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.836684] [t154:82767:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.836849] [t154:82767:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.875177] [t154:82767:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.776275] [t154:81962:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372398.883376] [t154:81962:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.837127] [t154:81962:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.837287] [t154:81962:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.875259] [t154:81962:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.975246] [t154:81902:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.093191] [t154:81902:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.820638] [t154:81902:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.820832] [t154:81902:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.864953] [t154:81902:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.985265] [t154:81903:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.112201] [t154:81903:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.832189] [t154:81903:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.832374] [t154:81903:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.865336] [t154:81903:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.981745] [t153:116230:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.095642] [t153:116230:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.798068] [t153:116230:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.798271] [t153:116230:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.871664] [t153:116230:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.998678] [t154:81977:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.132528] [t154:81977:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.836064] [t154:81977:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.836262] [t154:81977:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.873300] [t154:81977:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.983117] [t154:81959:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.117624] [t154:81959:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.836734] [t154:81959:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.836899] [t154:81959:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.875197] [t154:81959:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372402.886807] [t154:81959:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[3]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.989920] [t154:81965:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.120517] [t154:81965:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.836811] [t154:81965:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.836979] [t154:81965:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.874918] [t154:81965:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.847629] [t155:184343:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372398.949779] [t155:184343:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.805651] [t155:184343:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.805815] [t155:184343:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.865178] [t155:184343:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.655026] [t155:184318:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372398.748655] [t155:184318:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.805772] [t155:184318:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.805954] [t155:184318:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.883360] [t155:184318:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.846131] [t155:184331:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372398.977389] [t155:184331:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.809949] [t155:184331:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.810108] [t155:184331:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.883814] [t155:184331:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.762234] [t155:184322:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372398.851653] [t155:184322:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.812105] [t155:184322:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.812303] [t155:184322:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.896113] [t155:184322:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.954222] [t156:151438:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.053290] [t156:151438:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.810979] [t156:151438:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.811159] [t156:151438:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.883709] [t156:151438:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372399.014613] [t156:151455:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.148493] [t156:151455:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.810896] [t156:151455:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.811055] [t156:151455:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.885019] [t156:151455:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.978553] [t156:151436:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.076380] [t156:151436:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.816107] [t156:151436:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.816305] [t156:151436:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.887617] [t156:151436:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372400.408738] [t154:82766:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372400.498539] [t154:82766:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.840362] [t154:82766:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.840543] [t154:82766:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.866276] [t154:82766:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.994424] [t154:81982:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.123610] [t154:81982:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.837545] [t154:81982:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.837730] [t154:81982:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.874522] [t154:81982:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372400.392153] [t154:82763:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372400.477948] [t154:82763:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.841040] [t154:82763:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.841204] [t154:82763:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.889523] [t154:82763:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.980462] [t154:81901:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.110473] [t154:81901:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.847654] [t154:81901:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.847843] [t154:81901:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.900216] [t154:81901:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.997807] [t154:81936:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.134698] [t154:81936:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.837688] [t154:81936:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.837881] [t154:81936:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.875420] [t154:81936:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372399.007044] [t153:116248:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.146891] [t153:116248:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.797734] [t153:116248:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.797916] [t153:116248:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.871746] [t153:116248:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372399.002390] [t154:81983:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.133990] [t154:81983:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.837055] [t154:81983:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.837244] [t154:81983:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.874158] [t154:81983:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372400.389787] [t154:82764:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372400.476601] [t154:82764:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.841219] [t154:82764:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.841384] [t154:82764:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.875199] [t154:82764:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372399.001129] [t154:81966:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.136362] [t154:81966:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.836178] [t154:81966:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.836340] [t154:81966:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.874936] [t154:81966:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372400.408616] [t154:82776:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372400.497215] [t154:82776:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.836426] [t154:82776:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.836599] [t154:82776:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.864979] [t154:82776:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.995005] [t153:116245:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.121332] [t153:116245:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.799499] [t153:116245:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.799661] [t153:116245:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.872738] [t153:116245:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.985116] [t154:81981:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.123473] [t154:81981:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.836761] [t154:81981:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.836969] [t154:81981:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.873748] [t154:81981:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.998947] [t154:81973:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.129894] [t154:81973:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.830089] [t154:81973:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.830307] [t154:81973:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.872464] [t154:81973:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.841031] [t155:184333:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372398.978855] [t155:184333:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.811521] [t155:184333:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.811682] [t155:184333:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.897327] [t155:184333:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372400.338502] [t155:185055:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372400.422776] [t155:185055:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.827329] [t155:185055:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.827475] [t155:185055:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.896945] [t155:185055:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.842266] [t155:184312:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372398.942277] [t155:184312:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.805655] [t155:184312:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.805813] [t155:184312:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.883574] [t155:184312:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.843886] [t155:184336:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372398.974121] [t155:184336:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.812675] [t155:184336:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.812835] [t155:184336:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.865606] [t155:184336:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.998253] [t153:116234:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.141985] [t153:116234:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.798871] [t153:116234:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.799037] [t153:116234:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.872583] [t153:116234:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.991717] [t154:81972:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.129504] [t154:81972:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.836405] [t154:81972:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.836596] [t154:81972:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.873310] [t154:81972:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372400.451107] [t155:185052:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372400.559384] [t155:185052:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.812121] [t155:185052:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.812317] [t155:185052:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.896082] [t155:185052:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.840479] [t155:184337:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372398.983261] [t155:184337:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.805625] [t155:184337:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.805791] [t155:184337:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.886803] [t155:184337:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.848701] [t155:184341:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372398.971164] [t155:184341:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.805623] [t155:184341:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.805791] [t155:184341:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.883752] [t155:184341:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.992056] [t154:81980:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.120022] [t154:81980:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.836257] [t154:81980:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.836471] [t154:81980:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.873042] [t154:81980:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.997091] [t154:81978:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.126272] [t154:81978:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.837487] [t154:81978:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.837698] [t154:81978:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.875293] [t154:81978:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.984748] [t154:81919:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.122177] [t154:81919:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.836977] [t154:81919:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.837163] [t154:81919:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.874128] [t154:81919:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.986871] [t154:81964:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.115980] [t154:81964:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.837131] [t154:81964:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.837295] [t154:81964:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.875249] [t154:81964:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372399.012058] [t153:116237:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.150954] [t153:116237:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.799850] [t153:116237:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.800035] [t153:116237:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.872084] [t153:116237:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.844068] [t155:184334:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372398.972522] [t155:184334:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.823015] [t155:184334:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.823180] [t155:184334:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.884669] [t155:184334:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372400.436509] [t155:185058:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372400.528949] [t155:185058:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.828194] [t155:185058:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.828351] [t155:185058:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.896238] [t155:185058:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.813633] [t155:184283:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372398.908174] [t155:184283:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.811682] [t155:184283:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.811842] [t155:184283:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.896814] [t155:184283:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372399.038270] [t153:116222:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.179192] [t153:116222:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.803067] [t153:116222:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.803233] [t153:116222:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.872945] [t153:116222:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.848134] [t155:184340:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372398.974639] [t155:184340:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.814310] [t155:184340:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.814464] [t155:184340:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.897587] [t155:184340:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372400.432123] [t155:185059:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372400.527887] [t155:185059:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.805775] [t155:185059:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.805952] [t155:185059:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.883589] [t155:185059:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.847490] [t155:184346:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372398.978120] [t155:184346:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.805778] [t155:184346:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.805938] [t155:184346:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.883851] [t155:184346:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.998805] [t154:81975:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.132595] [t154:81975:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.839848] [t154:81975:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.840014] [t154:81975:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.889377] [t154:81975:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372400.388378] [t156:152245:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372400.483826] [t156:152245:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.810285] [t156:152245:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.810437] [t156:152245:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.884002] [t156:152245:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372399.002881] [t156:151325:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.126011] [t156:151325:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.810203] [t156:151325:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.810369] [t156:151325:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.865049] [t156:151325:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372399.026001] [t156:151453:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.153214] [t156:151453:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.814625] [t156:151453:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.814783] [t156:151453:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.865043] [t156:151453:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372400.407841] [t154:82769:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372400.495526] [t154:82769:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.837588] [t154:82769:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.837751] [t154:82769:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.875645] [t154:82769:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372400.444794] [t155:185053:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372400.539570] [t155:185053:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.811765] [t155:185053:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.811946] [t155:185053:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.896027] [t155:185053:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372400.451967] [t155:185054:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372400.555804] [t155:185054:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.805993] [t155:185054:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.806191] [t155:185054:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.883836] [t155:185054:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.813520] [t155:184284:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372398.915782] [t155:184284:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.831600] [t155:184284:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.831755] [t155:184284:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.900909] [t155:184284:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372400.395015] [t154:82768:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372400.479994] [t154:82768:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.835587] [t154:82768:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.835758] [t154:82768:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.874902] [t154:82768:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.998753] [t154:81976:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.128188] [t154:81976:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.836765] [t154:81976:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.836927] [t154:81976:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.874170] [t154:81976:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372400.402577] [t154:82775:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372400.487012] [t154:82775:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.837090] [t154:82775:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.837241] [t154:82775:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.875387] [t154:82775:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372400.451801] [t155:185064:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372400.558513] [t155:185064:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.811735] [t155:185064:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.811920] [t155:185064:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.895971] [t155:185064:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.849956] [t155:184344:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372398.964356] [t155:184344:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.811435] [t155:184344:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.811597] [t155:184344:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.896723] [t155:184344:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.842500] [t155:184335:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372398.977778] [t155:184335:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.811462] [t155:184335:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.811622] [t155:184335:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.898086] [t155:184335:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.846282] [t155:184332:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372398.960952] [t155:184332:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.828551] [t155:184332:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.828711] [t155:184332:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.897652] [t155:184332:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372399.022625] [t153:116238:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.177456] [t153:116238:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.799422] [t153:116238:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.799594] [t153:116238:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.872785] [t153:116238:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.762859] [t155:184282:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372398.852717] [t155:184282:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.805934] [t155:184282:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.806115] [t155:184282:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.884023] [t155:184282:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.848903] [t155:184325:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372398.962002] [t155:184325:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.805753] [t155:184325:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.805912] [t155:184325:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.865170] [t155:184325:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.978524] [t154:81963:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.125172] [t154:81963:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.840833] [t154:81963:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.840993] [t154:81963:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.898724] [t154:81963:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372400.445220] [t155:185051:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372400.540416] [t155:185051:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.815570] [t155:185051:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.815742] [t155:185051:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.896200] [t155:185051:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.845007] [t155:184305:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372398.979225] [t155:184305:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.811998] [t155:184305:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.812164] [t155:184305:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.896907] [t155:184305:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.708267] [t155:184321:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372398.787006] [t155:184321:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.806112] [t155:184321:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.806321] [t155:184321:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.883814] [t155:184321:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372400.446857] [t155:185056:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372400.541483] [t155:185056:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.829989] [t155:185056:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.830194] [t155:185056:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.897016] [t155:185056:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.996536] [t154:81971:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.132242] [t154:81971:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.841268] [t154:81971:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.841461] [t154:81971:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.899940] [t154:81971:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.996831] [t153:116241:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.127421] [t153:116241:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.799711] [t153:116241:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.799887] [t153:116241:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.872122] [t153:116241:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.920551] [t154:81930:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.005739] [t154:81930:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.836220] [t154:81930:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.836387] [t154:81930:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.875173] [t154:81930:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372399.029218] [t156:151457:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.153018] [t156:151457:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.810386] [t156:151457:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.810546] [t156:151457:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.888776] [t156:151457:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372399.002722] [t156:151320:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.127129] [t156:151320:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.828074] [t156:151320:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.828246] [t156:151320:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.890129] [t156:151320:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372399.011472] [t156:151456:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.128787] [t156:151456:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.830212] [t156:151456:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.830379] [t156:151456:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.899709] [t156:151456:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372400.404544] [t154:82765:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372400.492552] [t154:82765:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.837076] [t154:82765:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.837229] [t154:82765:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.875225] [t154:82765:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372400.406087] [t154:82770:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372400.493681] [t154:82770:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.832346] [t154:82770:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.832504] [t154:82770:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.874888] [t154:82770:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.964787] [t154:81908:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.099631] [t154:81908:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.839502] [t154:81908:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.839678] [t154:81908:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.888564] [t154:81908:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372399.017538] [t156:151331:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.144094] [t156:151331:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.826556] [t156:151331:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.826710] [t156:151331:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.899265] [t156:151331:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372399.015048] [t156:151458:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.141244] [t156:151458:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.812788] [t156:151458:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.812951] [t156:151458:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.889178] [t156:151458:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372399.010908] [t156:151459:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.128842] [t156:151459:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.810285] [t156:151459:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.810445] [t156:151459:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.883979] [t156:151459:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372399.013876] [t156:151326:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.132473] [t156:151326:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.812854] [t156:151326:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.813018] [t156:151326:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.865404] [t156:151326:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.959534] [t156:151433:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.056734] [t156:151433:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.811346] [t156:151433:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.811517] [t156:151433:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.885229] [t156:151433:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372399.005395] [t156:151333:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.120105] [t156:151333:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.810428] [t156:151333:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.810594] [t156:151333:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.889125] [t156:151333:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372400.385645] [t156:152241:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372400.481155] [t156:152241:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.810996] [t156:152241:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.811167] [t156:152241:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.884086] [t156:152241:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.714709] [t156:151315:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372398.818924] [t156:151315:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.826855] [t156:151315:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.827029] [t156:151315:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.896510] [t156:151315:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.911944] [t154:81958:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372398.989203] [t154:81958:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.836712] [t154:81958:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.836875] [t154:81958:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.875225] [t154:81958:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372399.022602] [t156:151454:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.151275] [t156:151454:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.812773] [t156:151454:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.812937] [t156:151454:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.889409] [t156:151454:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372399.014663] [t156:151359:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.150716] [t156:151359:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.812847] [t156:151359:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.813006] [t156:151359:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.889196] [t156:151359:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372399.021335] [t156:151348:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.151155] [t156:151348:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.812877] [t156:151348:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.813042] [t156:151348:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.889178] [t156:151348:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372399.012395] [t156:151451:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.147836] [t156:151451:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.816529] [t156:151451:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.816715] [t156:151451:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.888097] [t156:151451:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.919317] [t156:151337:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.002387] [t156:151337:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.810496] [t156:151337:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.810678] [t156:151337:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.884004] [t156:151337:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372399.011851] [t156:151441:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.142587] [t156:151441:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.810956] [t156:151441:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.811130] [t156:151441:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.884197] [t156:151441:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.951064] [t156:151435:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.047355] [t156:151435:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.813088] [t156:151435:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.813274] [t156:151435:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.887582] [t156:151435:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.821256] [t156:151349:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372398.912915] [t156:151349:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.811335] [t156:151349:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.811510] [t156:151349:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.887490] [t156:151349:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372400.386019] [t156:152240:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372400.484273] [t156:152240:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.810500] [t156:152240:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.810677] [t156:152240:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.883977] [t156:152240:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372402.887046] [t156:152240:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[3]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.821124] [t156:151335:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372398.912739] [t156:151335:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.812967] [t156:151335:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.813154] [t156:151335:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.887027] [t156:151335:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372400.391976] [t156:152246:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372400.484831] [t156:152246:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.824442] [t156:152246:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.824616] [t156:152246:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.889908] [t156:152246:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372400.385863] [t156:152244:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372400.483734] [t156:152244:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.812971] [t156:152244:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.813154] [t156:152244:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.888837] [t156:152244:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.980492] [t156:151327:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.082916] [t156:151327:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.826677] [t156:151327:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.826858] [t156:151327:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.889655] [t156:151327:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.681679] [t155:184280:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372398.769132] [t155:184280:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.812370] [t155:184280:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.812612] [t155:184280:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.884864] [t155:184280:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372400.450866] [t155:185060:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372400.561128] [t155:185060:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.811766] [t155:185060:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.811945] [t155:185060:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.895943] [t155:185060:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372399.032278] [t153:116235:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.169891] [t153:116235:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.799531] [t153:116235:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.799689] [t153:116235:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.872872] [t153:116235:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.544738] [t153:116076:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372398.653204] [t153:116076:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.805387] [t153:116076:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.805584] [t153:116076:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.872242] [t153:116076:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372399.039425] [t153:116243:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.183952] [t153:116243:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.799820] [t153:116243:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.800002] [t153:116243:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.872144] [t153:116243:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372399.004706] [t153:116229:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.143901] [t153:116229:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.803799] [t153:116229:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.803970] [t153:116229:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.872645] [t153:116229:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372399.006975] [t153:116281:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.153454] [t153:116281:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.799554] [t153:116281:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.799713] [t153:116281:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.872886] [t153:116281:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.981822] [t153:116183:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.101499] [t153:116183:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.797520] [t153:116183:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.797679] [t153:116183:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.872515] [t153:116183:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.944188] [t153:116169:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.035501] [t153:116169:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.799964] [t153:116169:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.800182] [t153:116169:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.871855] [t153:116169:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372399.038319] [t153:116232:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.183015] [t153:116232:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.799899] [t153:116232:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.800096] [t153:116232:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.872004] [t153:116232:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372399.038201] [t153:116495:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.175661] [t153:116495:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.800370] [t153:116495:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.800534] [t153:116495:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.872923] [t153:116495:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372399.027875] [t153:116231:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.178087] [t153:116231:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.800307] [t153:116231:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.800505] [t153:116231:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.872203] [t153:116231:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372399.022503] [t153:116240:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.162287] [t153:116240:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.799811] [t153:116240:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.800005] [t153:116240:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.871864] [t153:116240:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.896295] [t153:116132:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372398.993884] [t153:116132:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.797506] [t153:116132:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.797669] [t153:116132:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.872446] [t153:116132:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372399.012401] [t153:116252:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.149019] [t153:116252:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.799596] [t153:116252:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.799755] [t153:116252:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.872904] [t153:116252:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372399.024686] [t153:116236:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.165205] [t153:116236:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.799679] [t153:116236:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.799857] [t153:116236:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.871895] [t153:116236:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372399.023902] [t153:116247:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.161040] [t153:116247:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.799693] [t153:116247:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.799869] [t153:116247:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.880742] [t153:116247:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372399.022823] [t153:116244:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.157300] [t153:116244:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.811061] [t153:116244:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.811266] [t153:116244:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.876915] [t153:116244:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372399.028010] [t153:116280:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.171168] [t153:116280:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.803556] [t153:116280:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.803714] [t153:116280:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.872954] [t153:116280:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.998277] [t153:116185:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.139315] [t153:116185:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.799391] [t153:116185:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.799556] [t153:116185:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.872689] [t153:116185:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372399.010664] [t153:116221:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.154551] [t153:116221:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.803937] [t153:116221:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.804134] [t153:116221:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.872309] [t153:116221:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372399.038311] [t153:116242:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.182751] [t153:116242:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.799748] [t153:116242:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.799930] [t153:116242:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.872025] [t153:116242:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372398.980557] [t153:116152:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.091086] [t153:116152:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.799579] [t153:116152:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.799800] [t153:116152:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.871809] [t153:116152:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372399.029494] [t153:116246:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372399.163624] [t153:116246:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.797913] [t153:116246:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.798109] [t153:116246:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.871726] [t153:116246:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372400.384666] [t156:152242:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372400.473120] [t156:152242:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.810705] [t156:152242:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.810897] [t156:152242:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.883677] [t156:152242:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372400.369806] [t156:152247:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372400.459405] [t156:152247:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372400.809993] [t156:152247:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.810201] [t156:152247:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372400.883393] [t156:152247:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 

From c795a0dd6f61f52ca1316ca7cf38f1546b3ef9fc Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Mon, 12 Aug 2024 16:51:19 -0700
Subject: [PATCH 344/407] removed debug statement

---
 src/geom/geom_input.F | 1 -
 1 file changed, 1 deletion(-)

diff --git a/src/geom/geom_input.F b/src/geom/geom_input.F
index 3e71c67b3b..35bda5ceea 100644
--- a/src/geom/geom_input.F
+++ b/src/geom/geom_input.F
@@ -7340,7 +7340,6 @@ c
       endif
       if(abs(c).le.toll.and.
      .     abs(s).le.toll)then
-         write(6,*) ' zeroes'
          geom_powcmpl=cmplx(0d0,0d0)
       else
          if(n.ne.1) then

From c25c5a28a28c66e5025f9c07cecc490690f938ac Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 13 Aug 2024 09:38:06 -0700
Subject: [PATCH 345/407] gfortran-11 gone from macos runners

---
 .github/workflows/github_actions.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
index 72868e1385..89391d23fb 100644
--- a/.github/workflows/github_actions.yml
+++ b/.github/workflows/github_actions.yml
@@ -253,7 +253,7 @@ jobs:
             mpi_impl: openmpi
             armci_network: MPI-TS
             nwchem_modules: "tinyqmpw"
-            fc: gfortran-11
+            fc: gfortran-12
             cc: gcc
             use_libxc: 1
             xcode_version: 15.3

From ed626c59d1ab0f96bdf3f22166c9b386012eeaf8 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 13 Aug 2024 11:15:23 -0700
Subject: [PATCH 346/407] update for QA output files

---
 QA/tests/qmmm_opt0/qmmm_opt0.out | 5537 ++++++++++++++++++------------
 1 file changed, 3316 insertions(+), 2221 deletions(-)

diff --git a/QA/tests/qmmm_opt0/qmmm_opt0.out b/QA/tests/qmmm_opt0/qmmm_opt0.out
index e7d3ca1cfe..5930953512 100644
--- a/QA/tests/qmmm_opt0/qmmm_opt0.out
+++ b/QA/tests/qmmm_opt0/qmmm_opt0.out
@@ -1,4 +1,9 @@
- argument  1 = /home/edo/nwchem/nwchem-master/QA/tests/qmmm_opt0/qmmm_opt0.nw
+[1723372561.028352] [t153:118219:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.171862] [t153:118219:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.537358] [t153:118219:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.537548] [t153:118219:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.599018] [t153:118219:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+ argument  1 = /tahoma/edo/actions-runner/_work/nwchem/nwchem-dev.10335779727.229.ompi41x/QA/tests/qmmm_opt0/qmmm_opt0.nw
   NWChem w/ OpenMP: maximum threads =    1
 
 
@@ -81,15 +86,15 @@ task qmmm dft optimize
                                          
 
 
-              Northwest Computational Chemistry Package (NWChem) 6.8
-              ------------------------------------------------------
+             Northwest Computational Chemistry Package (NWChem) 7.2.1
+             --------------------------------------------------------
 
 
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
 
-                              Copyright (c) 1994-2018
+                              Copyright (c) 1994-2022
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
 
@@ -114,21 +119,21 @@ task qmmm dft optimize
            Job information
            ---------------
 
-    hostname        = durian
-    program         = /home/edo/nwchem/nwchem-master/bin/LINUX64/nwchem
-    date            = Wed Oct  2 12:47:37 2019
+    hostname        = t153.emsl.pnl.gov
+    program         = /opt/nwchem/bin/nwchem
+    date            = Sun Aug 11 03:36:02 2024
 
-    compiled        = Tue_Oct_01_23:13:22_2019
-    source          = /home/edo/nwchem/nwchem-master
-    nwchem branch   = Development
-    nwchem revision = nwchem_on_git-1221-g767bba738
-    ga revision     = 5.7.0
+    compiled        = Sun_Aug_11_01:20:04_2024
+    source          = /nwchem
+    nwchem branch   = 7.2.1
+    nwchem revision = v7.2.0-beta1-1135-g56a11b4944
+    ga revision     = v5.8.2-165-gb9c55c74
     use scalapack   = T
-    input           = /home/edo/nwchem/nwchem-master/QA/tests/qmmm_opt0/qmmm_opt0.nw
+    input           = /tahoma/edo/actions-runner/_work/nwchem/nwchem-dev.10335779727.229.ompi41x/QA/tests/qmmm_opt0/qmmm_opt0.nw
     prefix          = asa.
     data base       = ./asa.db
     status          = startup
-    nproc           =        2
+    nproc           =      140
     time left       =     -1s
 
 
@@ -136,10 +141,10 @@ task qmmm dft optimize
            Memory information
            ------------------
 
-    heap     =   26214394 doubles =    200.0 Mbytes
-    stack    =   26214399 doubles =    200.0 Mbytes
-    global   =   52428800 doubles =    400.0 Mbytes (distinct from heap & stack)
-    total    =  104857593 doubles =    800.0 Mbytes
+    heap     =     40777955 doubles =      311.1 Mbytes
+    stack    =     40777955 doubles =      311.1 Mbytes
+    global   =     23301688 doubles =      177.8 Mbytes (distinct from heap & stack)
+    total    =    104857598 doubles =      800.0 Mbytes
     verify   = yes
     hardfail = no 
 
@@ -148,7 +153,7 @@ task qmmm dft optimize
            ---------------------
 
   0 permanent = .
-  0 scratch   = .
+  0 scratch   = /big_scratch
 
 
 
@@ -165,18 +170,18 @@ task qmmm dft optimize
 
  Directories used for fragment and segment files
 
-                                       /home/edo/nwchem/nwchem-master/src/data/amber_s/
-                                       /home/edo/nwchem/nwchem-master/src/data/amber_q/
-                                       /home/edo/nwchem/nwchem-master/src/data/amber_x/
-                                       /home/edo/nwchem/nwchem-master/src/data/amber_u/
+                                       /home/edo/cascade/git/nwchem-seven/src/data/amber_s/
+                                       /home/edo/cascade/git/nwchem-seven/src/data/amber_q/
+                                       /home/edo/cascade/git/nwchem-seven/src/data/amber_x/
+                                       /home/edo/cascade/git/nwchem-seven/src/data/amber_u/
                                        ./
 
  Parameter files used to resolve force field parameters
 
-                                       /home/edo/nwchem/nwchem-master/src/data/amber_s/amber.par
-                                       /home/edo/nwchem/nwchem-master/src/data/amber_q/amber.par
-                                       /home/edo/nwchem/nwchem-master/src/data/amber_x/amber.par
-                                       /home/edo/nwchem/nwchem-master/src/data/amber_u/amber.par
+                                       /home/edo/cascade/git/nwchem-seven/src/data/amber_s/amber.par
+                                       /home/edo/cascade/git/nwchem-seven/src/data/amber_q/amber.par
+                                       /home/edo/cascade/git/nwchem-seven/src/data/amber_x/amber.par
+                                       /home/edo/cascade/git/nwchem-seven/src/data/amber_u/amber.par
                                        ./amber.par
  Using existing topology               asa.top
  Topology                              asa.top
@@ -196,6 +201,9 @@ task qmmm dft optimize
                                 -------------------
 
 
+  library name resolved from: environment
+  library file name is: </cluster/apps/nwchem/nwchem/src/basis/libraries/>
+  
 
 
  Summary of "ao basis" -> "" (cartesian)
@@ -433,47 +441,62 @@ task qmmm dft optimize
 
   Caching 1-el integrals 
  Nuclear repulsion energy =   40.231646674958739     
- Bq nuclear interaction energy =  0.16717361685915297     
+ Bq nuclear interaction energy =  0.16717361685915347     
  Nuclear repulsion energy =   40.231646674958739     
- Bq nuclear interaction energy =  0.16717361685915297     
+ Bq nuclear interaction energy =  0.16717361685915347     
  Nuclear repulsion energy =   40.231646674958739     
- Bq nuclear interaction energy =  0.16717361685915297     
-   Time after variat. SCF:      0.2
-   Time prior to 1st pass:      0.2
+ Bq nuclear interaction energy =  0.16717361685915347     
+   Time after variat. SCF:      1.2
+   Time prior to 1st pass:      1.2
  Nuclear repulsion energy =   40.231646674958739     
- Bq nuclear interaction energy =  0.16717361685915297     
+ Bq nuclear interaction energy =  0.16717361685915347     
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                  18
+          Stack Space remaining (MW):       40.76            40755596
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -114.7331941356 -1.55D+02  2.96D-02  7.68D-01     1.3
  Nuclear repulsion energy =   40.231646674958739     
- Bq nuclear interaction energy =  0.16717361685915297     
+ Bq nuclear interaction energy =  0.16717361685915347     
+ d= 0,ls=0.0,diis     2   -114.6860920056  4.71D-02  2.03D-02  9.94D-01     1.3
  Nuclear repulsion energy =   40.231646674958739     
- Bq nuclear interaction energy =  0.16717361685915297     
+ Bq nuclear interaction energy =  0.16717361685915347     
+ d= 0,ls=0.0,diis     3   -114.7675074499 -8.14D-02  4.89D-03  1.47D-01     1.4
  Nuclear repulsion energy =   40.231646674958739     
- Bq nuclear interaction energy =  0.16717361685915297     
+ Bq nuclear interaction energy =  0.16717361685915347     
+ d= 0,ls=0.0,diis     4   -114.7805035688 -1.30D-02  8.22D-04  1.66D-03     1.4
  Nuclear repulsion energy =   40.231646674958739     
- Bq nuclear interaction energy =  0.16717361685915297     
+ Bq nuclear interaction energy =  0.16717361685915347     
+ d= 0,ls=0.0,diis     5   -114.7806567207 -1.53D-04  3.27D-04  2.64D-04     1.4
  Nuclear repulsion energy =   40.231646674958739     
- Bq nuclear interaction energy =  0.16717361685915297     
+ Bq nuclear interaction energy =  0.16717361685915347     
   Resetting Diis
+ d= 0,ls=0.0,diis     6   -114.7806880446 -3.13D-05  5.08D-05  6.36D-06     1.5
  Nuclear repulsion energy =   40.231646674958739     
- Bq nuclear interaction energy =  0.16717361685915297     
+ Bq nuclear interaction energy =  0.16717361685915347     
+ d= 0,ls=0.0,diis     7   -114.7806888029 -7.58D-07  1.72D-05  1.44D-07     1.5
  Nuclear repulsion energy =   40.231646674958739     
- Bq nuclear interaction energy =  0.16717361685915297     
+ Bq nuclear interaction energy =  0.16717361685915347     
+ d= 0,ls=0.0,diis     8   -114.7806888004  2.52D-09  8.83D-06  2.20D-07     1.6
  Nuclear repulsion energy =   40.231646674958739     
- Bq nuclear interaction energy =  0.16717361685915297     
+ Bq nuclear interaction energy =  0.16717361685915347     
 
 
-         Total DFT energy =     -114.780688800267
-      One electron energy =     -237.000519286449
-           Coulomb energy =       96.342702455024
-    Exchange-Corr. energy =      -14.521692260660
+         Total DFT energy =     -114.780688800379
+      One electron energy =     -237.000519298032
+           Coulomb energy =       96.342702467866
+    Exchange-Corr. energy =      -14.521692262032
  Nuclear repulsion energy =       40.398820291818
 
- Numeric. integr. density =       17.999999369938
+ Numeric. integr. density =       17.999999370285
 
-     Total iterative time =      1.7s
+     Total iterative time =      0.3s
 
 
  Nuclear repulsion energy =   40.231646674958739     
- Bq nuclear interaction energy =  0.16717361685915297     
+ Bq nuclear interaction energy =  0.16717361685915347     
 
 
                          DFT ENERGY GRADIENTS
@@ -487,7 +510,7 @@ task qmmm dft optimize
    5 H       0.000000   5.655466   1.974252    0.017362  -0.005898  -0.005363
    6 H_L     0.271183   1.659484   0.123767    0.017104   0.019949  -0.014535
 
- Bq nuclear interaction energy =  0.16717361685915297     
+ Bq nuclear interaction energy =  0.16717361685915347     
               Calculating forces on classical charges
               ---------------------------------------
  Total number of charges                    1
@@ -512,7 +535,7 @@ task qmmm dft optimize
 
 @ Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
 @ ---- ---------------- -------- -------- -------- -------- -------- --------
-@    0    -114.03122439  0.0D+00  0.01933  0.00917  0.00000  0.00000      2.8
+@    0    -114.03122439  0.0D+00  0.01933  0.00917  0.00000  0.00000      1.8
                                                                     
 
  Total number of active Bq charges                    41
@@ -532,57 +555,71 @@ task qmmm dft optimize
 
 
 
- Nuclear repulsion energy =   39.848853855435813     
- Bq nuclear interaction energy =  0.17365507692858556     
+ Nuclear repulsion energy =   39.848853859625699     
+ Bq nuclear interaction energy =  0.17365507685579204     
   Caching 1-el integrals 
- Nuclear repulsion energy =   39.848853855435813     
- Bq nuclear interaction energy =  0.17365507692858556     
- Nuclear repulsion energy =   39.848853855435813     
- Bq nuclear interaction energy =  0.17365507692858556     
-   Time after variat. SCF:      2.8
-   Time prior to 1st pass:      2.8
- Nuclear repulsion energy =   39.848853855435813     
- Bq nuclear interaction energy =  0.17365507692858556     
- Nuclear repulsion energy =   39.848853855435813     
- Bq nuclear interaction energy =  0.17365507692858556     
- Nuclear repulsion energy =   39.848853855435813     
- Bq nuclear interaction energy =  0.17365507692858556     
- Nuclear repulsion energy =   39.848853855435813     
- Bq nuclear interaction energy =  0.17365507692858556     
- Nuclear repulsion energy =   39.848853855435813     
- Bq nuclear interaction energy =  0.17365507692858556     
- Nuclear repulsion energy =   39.848853855435813     
- Bq nuclear interaction energy =  0.17365507692858556     
- Nuclear repulsion energy =   39.848853855435813     
- Bq nuclear interaction energy =  0.17365507692858556     
- Nuclear repulsion energy =   39.848853855435813     
- Bq nuclear interaction energy =  0.17365507692858556     
+ Nuclear repulsion energy =   39.848853859625699     
+ Bq nuclear interaction energy =  0.17365507685579204     
+ Nuclear repulsion energy =   39.848853859625699     
+ Bq nuclear interaction energy =  0.17365507685579204     
+   Time after variat. SCF:      2.0
+   Time prior to 1st pass:      2.0
+ Nuclear repulsion energy =   39.848853859625699     
+ Bq nuclear interaction energy =  0.17365507685579204     
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                  18
+          Stack Space remaining (MW):       40.76            40755596
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -114.7795499815 -1.55D+02  6.27D-03  1.79D-02     2.0
+ Nuclear repulsion energy =   39.848853859625699     
+ Bq nuclear interaction energy =  0.17365507685579204     
+ d= 0,ls=0.0,diis     2   -114.7829584687 -3.41D-03  2.07D-03  3.16D-03     2.0
+ Nuclear repulsion energy =   39.848853859625699     
+ Bq nuclear interaction energy =  0.17365507685579204     
+ d= 0,ls=0.0,diis     3   -114.7828082875  1.50D-04  1.11D-03  5.17D-03     2.1
+ Nuclear repulsion energy =   39.848853859625699     
+ Bq nuclear interaction energy =  0.17365507685579204     
+ d= 0,ls=0.0,diis     4   -114.7832784043 -4.70D-04  1.61D-04  8.10D-05     2.1
+ Nuclear repulsion energy =   39.848853859625699     
+ Bq nuclear interaction energy =  0.17365507685579204     
+ d= 0,ls=0.0,diis     5   -114.7832856965 -7.29D-06  5.16D-05  1.03D-05     2.2
+ Nuclear repulsion energy =   39.848853859625699     
+ Bq nuclear interaction energy =  0.17365507685579204     
+ d= 0,ls=0.0,diis     6   -114.7832868981 -1.20D-06  7.87D-06  1.33D-07     2.2
+ Nuclear repulsion energy =   39.848853859625699     
+ Bq nuclear interaction energy =  0.17365507685579204     
+ d= 0,ls=0.0,diis     7   -114.7832869150 -1.69D-08  1.06D-06  1.97D-09     2.2
+ Nuclear repulsion energy =   39.848853859625699     
+ Bq nuclear interaction energy =  0.17365507685579204     
 
 
-         Total DFT energy =     -114.783286916207
-      One electron energy =     -236.263648994622
-           Coulomb energy =       95.949630567160
-    Exchange-Corr. energy =      -14.491777421110
- Nuclear repulsion energy =       40.022508932364
+         Total DFT energy =     -114.783286914983
+      One electron energy =     -236.263649004602
+           Coulomb energy =       95.949630573595
+    Exchange-Corr. energy =      -14.491777420458
+ Nuclear repulsion energy =       40.022508936481
 
- Numeric. integr. density =       17.999998713930
+ Numeric. integr. density =       17.999998710960
 
-     Total iterative time =      1.5s
+     Total iterative time =      0.3s
 
 
- Nuclear repulsion energy =   39.848853855435813     
- Bq nuclear interaction energy =  0.17365507692858556     
- Bq nuclear interaction energy =  0.17365507692858556     
+ Nuclear repulsion energy =   39.848853859625699     
+ Bq nuclear interaction energy =  0.17365507685579204     
+ Bq nuclear interaction energy =  0.17365507685579204     
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                      -114.783286916 (-.301364E+06  kjoule/mol)
- quantum energy adjusted             -114.783286916 (-.301364E+06  kjoule/mol)
- quantum energy internal             -114.771588508 (-.301333E+06  kjoule/mol)
+ quantum energy                      -114.783286915 (-.301364E+06  kjoule/mol)
+ quantum energy adjusted             -114.783286915 (-.301364E+06  kjoule/mol)
+ quantum energy internal             -114.771588506 (-.301333E+06  kjoule/mol)
  Bq-nuclear energy                      0.173655077 (0.455931E+03  kjoule/mol)
  Bq-electron energy                    -0.185353486 (-.486646E+03  kjoule/mol)
  classical energy                       0.751989507 (0.197435E+04  kjoule/mol)
- total qmmm energy                   -114.031297410 (-.299389E+06  kjoule/mol)
+ total qmmm energy                   -114.031297408 (-.299389E+06  kjoule/mol)
 ------------------------------------------------------------------------
 
  Line search: 
@@ -601,12 +638,12 @@ task qmmm dft optimize
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 C                    6.0000     0.87816854     1.69172495    -0.08884362
+    1 C                    6.0000     0.87816855     1.69172495    -0.08884362
     2 H                    1.0000     1.88961588     1.23853999    -0.10218847
-    3 H                    1.0000     0.72092912     2.13562308    -1.08425725
-    4 O                    8.0000     0.93562783     2.71334163     0.90055521
+    3 H                    1.0000     0.72092912     2.13562308    -1.08425724
+    4 O                    8.0000     0.93562782     2.71334163     0.90055520
     5 H                    1.0000     0.01815535     3.00556874     1.04472764
-    6 C                   -0.0249    -0.16982203     0.55580237     0.14196549
+    6 C                   -0.0249    -0.16982202     0.55580237     0.14196548
 
       Atomic Mass 
       ----------- 
@@ -616,13 +653,13 @@ task qmmm dft optimize
       O                 15.994910
 
 
- Effective nuclear repulsion energy (a.u.)      34.3086153626
+ Effective nuclear repulsion energy (a.u.)      34.3086154009
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    29.0771435496    72.2309492957    12.3325916687
+    29.0771434664    72.2309493560    12.3325916177
 
  Total number of active Bq charges                    41
  frozen_density,esp T T
@@ -641,44 +678,57 @@ task qmmm dft optimize
 
 
 
- Nuclear repulsion energy =   40.059275330125352     
- Bq nuclear interaction energy =  0.17028340872655112     
+ Nuclear repulsion energy =   40.059275368090994     
+ Bq nuclear interaction energy =  0.17028340808369100     
   Caching 1-el integrals 
- Nuclear repulsion energy =   40.059275330125352     
- Bq nuclear interaction energy =  0.17028340872655112     
- Nuclear repulsion energy =   40.059275330125352     
- Bq nuclear interaction energy =  0.17028340872655112     
-   Time after variat. SCF:      4.3
-   Time prior to 1st pass:      4.3
- Nuclear repulsion energy =   40.059275330125352     
- Bq nuclear interaction energy =  0.17028340872655112     
- Nuclear repulsion energy =   40.059275330125352     
- Bq nuclear interaction energy =  0.17028340872655112     
- Nuclear repulsion energy =   40.059275330125352     
- Bq nuclear interaction energy =  0.17028340872655112     
- Nuclear repulsion energy =   40.059275330125352     
- Bq nuclear interaction energy =  0.17028340872655112     
- Nuclear repulsion energy =   40.059275330125352     
- Bq nuclear interaction energy =  0.17028340872655112     
- Nuclear repulsion energy =   40.059275330125352     
- Bq nuclear interaction energy =  0.17028340872655112     
- Nuclear repulsion energy =   40.059275330125352     
- Bq nuclear interaction energy =  0.17028340872655112     
+ Nuclear repulsion energy =   40.059275368090994     
+ Bq nuclear interaction energy =  0.17028340808369100     
+ Nuclear repulsion energy =   40.059275368090994     
+ Bq nuclear interaction energy =  0.17028340808369100     
+   Time after variat. SCF:      2.5
+   Time prior to 1st pass:      2.5
+ Nuclear repulsion energy =   40.059275368090994     
+ Bq nuclear interaction energy =  0.17028340808369100     
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                  88
+          Stack Space remaining (MW):       40.76            40755596
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -114.7824691225 -1.55D+02  2.96D-03  4.37D-03     2.5
+ Nuclear repulsion energy =   40.059275368090994     
+ Bq nuclear interaction energy =  0.17028340808369100     
+ d= 0,ls=0.0,diis     2   -114.7833194377 -8.50D-04  8.74D-04  5.45D-04     2.5
+ Nuclear repulsion energy =   40.059275368090994     
+ Bq nuclear interaction energy =  0.17028340808369100     
+ d= 0,ls=0.0,diis     3   -114.7833034394  1.60D-05  4.77D-04  7.87D-04     2.6
+ Nuclear repulsion energy =   40.059275368090994     
+ Bq nuclear interaction energy =  0.17028340808369100     
+ d= 0,ls=0.0,diis     4   -114.7833772836 -7.38D-05  8.00D-05  2.34D-05     2.6
+ Nuclear repulsion energy =   40.059275368090994     
+ Bq nuclear interaction energy =  0.17028340808369100     
+ d= 0,ls=0.0,diis     5   -114.7833792075 -1.92D-06  2.53D-05  2.67D-06     2.6
+ Nuclear repulsion energy =   40.059275368090994     
+ Bq nuclear interaction energy =  0.17028340808369100     
+ d= 0,ls=0.0,diis     6   -114.7833795069 -2.99D-07  3.85D-06  3.40D-08     2.7
+ Nuclear repulsion energy =   40.059275368090994     
+ Bq nuclear interaction energy =  0.17028340808369100     
 
 
-         Total DFT energy =     -114.783379506454
-      One electron energy =     -236.669433235040
-           Coulomb energy =       96.164401444470
-    Exchange-Corr. energy =      -14.507906454736
- Nuclear repulsion energy =       40.229558738852
+         Total DFT energy =     -114.783379506869
+      One electron energy =     -236.669433308194
+           Coulomb energy =       96.164401483585
+    Exchange-Corr. energy =      -14.507906458434
+ Nuclear repulsion energy =       40.229558776175
 
- Numeric. integr. density =       18.000001246494
+ Numeric. integr. density =       18.000001247646
 
-     Total iterative time =      1.3s
+     Total iterative time =      0.2s
 
 
- Nuclear repulsion energy =   40.059275330125352     
- Bq nuclear interaction energy =  0.17028340872655112     
+ Nuclear repulsion energy =   40.059275368090994     
+ Bq nuclear interaction energy =  0.17028340808369100     
 
 
                          DFT ENERGY GRADIENTS
@@ -692,7 +742,7 @@ task qmmm dft optimize
    5 H       0.034309   5.679701   1.974249    0.000872  -0.003422  -0.003770
    6 H_L     0.255384   1.674970   0.141352    0.017102   0.019633  -0.014098
 
- Bq nuclear interaction energy =  0.17028340872655112     
+ Bq nuclear interaction energy =  0.17028340808369100     
               Calculating forces on classical charges
               ---------------------------------------
  Total number of charges                   41
@@ -705,11 +755,11 @@ task qmmm dft optimize
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                      -114.783379506 (-.301364E+06  kjoule/mol)
- quantum energy adjusted             -114.783379506 (-.301364E+06  kjoule/mol)
- quantum energy internal             -114.772232399 (-.301334E+06  kjoule/mol)
- Bq-nuclear energy                      0.170283409 (0.447079E+03  kjoule/mol)
- Bq-electron energy                    -0.181430516 (-.476346E+03  kjoule/mol)
+ quantum energy                      -114.783379507 (-.301364E+06  kjoule/mol)
+ quantum energy adjusted             -114.783379507 (-.301364E+06  kjoule/mol)
+ quantum energy internal             -114.772232400 (-.301334E+06  kjoule/mol)
+ Bq-nuclear energy                      0.170283408 (0.447079E+03  kjoule/mol)
+ Bq-electron energy                    -0.181430515 (-.476346E+03  kjoule/mol)
  classical energy                       0.750316391 (0.196996E+04  kjoule/mol)
  total qmmm energy                   -114.033063116 (-.299394E+06  kjoule/mol)
 ------------------------------------------------------------------------
@@ -717,7 +767,7 @@ task qmmm dft optimize
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    1    -114.03306312 -1.8D-03  0.01188  0.00555  0.03725  0.08416      6.5
+@    1    -114.03306312 -1.8D-03  0.01188  0.00555  0.03725  0.08416      3.0
                                                                     
 
  Total number of active Bq charges                    41
@@ -737,53 +787,66 @@ task qmmm dft optimize
 
 
 
- Nuclear repulsion energy =   39.884952042064128     
- Bq nuclear interaction energy =  0.17635792913853213     
+ Nuclear repulsion energy =   39.884952079488770     
+ Bq nuclear interaction energy =  0.17635793000652106     
   Caching 1-el integrals 
- Nuclear repulsion energy =   39.884952042064128     
- Bq nuclear interaction energy =  0.17635792913853213     
- Nuclear repulsion energy =   39.884952042064128     
- Bq nuclear interaction energy =  0.17635792913853213     
-   Time after variat. SCF:      6.5
-   Time prior to 1st pass:      6.5
- Nuclear repulsion energy =   39.884952042064128     
- Bq nuclear interaction energy =  0.17635792913853213     
- Nuclear repulsion energy =   39.884952042064128     
- Bq nuclear interaction energy =  0.17635792913853213     
- Nuclear repulsion energy =   39.884952042064128     
- Bq nuclear interaction energy =  0.17635792913853213     
- Nuclear repulsion energy =   39.884952042064128     
- Bq nuclear interaction energy =  0.17635792913853213     
- Nuclear repulsion energy =   39.884952042064128     
- Bq nuclear interaction energy =  0.17635792913853213     
- Nuclear repulsion energy =   39.884952042064128     
- Bq nuclear interaction energy =  0.17635792913853213     
- Nuclear repulsion energy =   39.884952042064128     
- Bq nuclear interaction energy =  0.17635792913853213     
+ Nuclear repulsion energy =   39.884952079488770     
+ Bq nuclear interaction energy =  0.17635793000652106     
+ Nuclear repulsion energy =   39.884952079488770     
+ Bq nuclear interaction energy =  0.17635793000652106     
+   Time after variat. SCF:      3.2
+   Time prior to 1st pass:      3.2
+ Nuclear repulsion energy =   39.884952079488770     
+ Bq nuclear interaction energy =  0.17635793000652106     
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                  18
+          Stack Space remaining (MW):       40.76            40755596
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -114.7814649575 -1.55D+02  4.05D-03  8.86D-03     3.2
+ Nuclear repulsion energy =   39.884952079488770     
+ Bq nuclear interaction energy =  0.17635793000652106     
+ d= 0,ls=0.0,diis     2   -114.7833052526 -1.84D-03  1.20D-03  8.94D-04     3.3
+ Nuclear repulsion energy =   39.884952079488770     
+ Bq nuclear interaction energy =  0.17635793000652106     
+ d= 0,ls=0.0,diis     3   -114.7832585347  4.67D-05  6.65D-04  1.50D-03     3.3
+ Nuclear repulsion energy =   39.884952079488770     
+ Bq nuclear interaction energy =  0.17635793000652106     
+ d= 0,ls=0.0,diis     4   -114.7834031100 -1.45D-04  1.08D-04  4.13D-05     3.3
+ Nuclear repulsion energy =   39.884952079488770     
+ Bq nuclear interaction energy =  0.17635793000652106     
+ d= 0,ls=0.0,diis     5   -114.7834065236 -3.41D-06  3.47D-05  5.14D-06     3.4
+ Nuclear repulsion energy =   39.884952079488770     
+ Bq nuclear interaction energy =  0.17635793000652106     
+ d= 0,ls=0.0,diis     6   -114.7834070912 -5.68D-07  5.40D-06  6.58D-08     3.4
+ Nuclear repulsion energy =   39.884952079488770     
+ Bq nuclear interaction energy =  0.17635793000652106     
 
 
-         Total DFT energy =     -114.783407091357
-      One electron energy =     -236.332643790526
-           Coulomb energy =       95.979654927273
-    Exchange-Corr. energy =      -14.491728199306
- Nuclear repulsion energy =       40.061309971203
+         Total DFT energy =     -114.783407091205
+      One electron energy =     -236.332643860135
+           Coulomb energy =       95.979654960792
+    Exchange-Corr. energy =      -14.491728201357
+ Nuclear repulsion energy =       40.061310009495
 
- Numeric. integr. density =       17.999999433444
+ Numeric. integr. density =       17.999999433538
 
-     Total iterative time =      1.3s
+     Total iterative time =      0.2s
 
 
- Nuclear repulsion energy =   39.884952042064128     
- Bq nuclear interaction energy =  0.17635792913853213     
- Bq nuclear interaction energy =  0.17635792913853213     
+ Nuclear repulsion energy =   39.884952079488770     
+ Bq nuclear interaction energy =  0.17635793000652106     
+ Bq nuclear interaction energy =  0.17635793000652106     
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
  quantum energy                      -114.783407091 (-.301364E+06  kjoule/mol)
  quantum energy adjusted             -114.783407091 (-.301364E+06  kjoule/mol)
  quantum energy internal             -114.771639103 (-.301333E+06  kjoule/mol)
- Bq-nuclear energy                      0.176357929 (0.463028E+03  kjoule/mol)
- Bq-electron energy                    -0.188125918 (-.493925E+03  kjoule/mol)
+ Bq-nuclear energy                      0.176357930 (0.463028E+03  kjoule/mol)
+ Bq-electron energy                    -0.188125919 (-.493925E+03  kjoule/mol)
  classical energy                       0.756372040 (0.198585E+04  kjoule/mol)
  total qmmm energy                   -114.027035051 (-.299378E+06  kjoule/mol)
 ------------------------------------------------------------------------
@@ -806,9 +869,9 @@ task qmmm dft optimize
  ---- ---------------- ---------- -------------- -------------- --------------
     1 C                    6.0000     0.87961458     1.68999419    -0.09346997
     2 H                    1.0000     1.89018832     1.23517728    -0.10516239
-    3 H                    1.0000     0.72978711     2.13122063    -1.09432731
-    4 O                    8.0000     0.93990032     2.69983834     0.90704656
-    5 H                    1.0000     0.02016466     2.99934622     1.04611689
+    3 H                    1.0000     0.72978710     2.13122063    -1.09432730
+    4 O                    8.0000     0.93990031     2.69983834     0.90704655
+    5 H                    1.0000     0.02016466     2.99934621     1.04611689
     6 C                   -0.0249    -0.17063342     0.55400519     0.12621998
 
       Atomic Mass 
@@ -819,13 +882,13 @@ task qmmm dft optimize
       O                 15.994910
 
 
- Effective nuclear repulsion energy (a.u.)      34.2832129706
+ Effective nuclear repulsion energy (a.u.)      34.2832130141
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    29.1797859272    71.9808368629    12.3569880134
+    29.1797858515    71.9808369295    12.3569879722
 
  Total number of active Bq charges                    41
  frozen_density,esp T T
@@ -844,44 +907,57 @@ task qmmm dft optimize
 
 
 
- Nuclear repulsion energy =   40.034765880408166     
- Bq nuclear interaction energy =  0.17136415170121597     
+ Nuclear repulsion energy =   40.034765923782700     
+ Bq nuclear interaction energy =  0.17136415120174689     
   Caching 1-el integrals 
- Nuclear repulsion energy =   40.034765880408166     
- Bq nuclear interaction energy =  0.17136415170121597     
- Nuclear repulsion energy =   40.034765880408166     
- Bq nuclear interaction energy =  0.17136415170121597     
-   Time after variat. SCF:      7.9
-   Time prior to 1st pass:      7.9
- Nuclear repulsion energy =   40.034765880408166     
- Bq nuclear interaction energy =  0.17136415170121597     
- Nuclear repulsion energy =   40.034765880408166     
- Bq nuclear interaction energy =  0.17136415170121597     
- Nuclear repulsion energy =   40.034765880408166     
- Bq nuclear interaction energy =  0.17136415170121597     
- Nuclear repulsion energy =   40.034765880408166     
- Bq nuclear interaction energy =  0.17136415170121597     
- Nuclear repulsion energy =   40.034765880408166     
- Bq nuclear interaction energy =  0.17136415170121597     
- Nuclear repulsion energy =   40.034765880408166     
- Bq nuclear interaction energy =  0.17136415170121597     
- Nuclear repulsion energy =   40.034765880408166     
- Bq nuclear interaction energy =  0.17136415170121597     
+ Nuclear repulsion energy =   40.034765923782700     
+ Bq nuclear interaction energy =  0.17136415120174689     
+ Nuclear repulsion energy =   40.034765923782700     
+ Bq nuclear interaction energy =  0.17136415120174689     
+   Time after variat. SCF:      3.6
+   Time prior to 1st pass:      3.6
+ Nuclear repulsion energy =   40.034765923782700     
+ Bq nuclear interaction energy =  0.17136415120174689     
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                  18
+          Stack Space remaining (MW):       40.76            40755596
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -114.7823044262 -1.55D+02  3.29D-03  5.94D-03     3.7
+ Nuclear repulsion energy =   40.034765923782700     
+ Bq nuclear interaction energy =  0.17136415120174689     
+ d= 0,ls=0.0,diis     2   -114.7835520341 -1.25D-03  7.96D-04  4.23D-04     3.7
+ Nuclear repulsion energy =   40.034765923782700     
+ Bq nuclear interaction energy =  0.17136415120174689     
+ d= 0,ls=0.0,diis     3   -114.7835460737  5.96D-06  4.31D-04  5.19D-04     3.7
+ Nuclear repulsion energy =   40.034765923782700     
+ Bq nuclear interaction energy =  0.17136415120174689     
+ d= 0,ls=0.0,diis     4   -114.7836024218 -5.63D-05  7.84D-05  1.91D-05     3.8
+ Nuclear repulsion energy =   40.034765923782700     
+ Bq nuclear interaction energy =  0.17136415120174689     
+ d= 0,ls=0.0,diis     5   -114.7836039940 -1.57D-06  2.36D-05  2.49D-06     3.8
+ Nuclear repulsion energy =   40.034765923782700     
+ Bq nuclear interaction energy =  0.17136415120174689     
+ d= 0,ls=0.0,diis     6   -114.7836042349 -2.41D-07  4.50D-06  6.02D-08     3.8
+ Nuclear repulsion energy =   40.034765923782700     
+ Bq nuclear interaction energy =  0.17136415120174689     
 
 
-         Total DFT energy =     -114.783604234607
-      One electron energy =     -236.622379072356
-           Coulomb energy =       96.137962569411
-    Exchange-Corr. energy =      -14.505317763771
- Nuclear repulsion energy =       40.206130032109
+         Total DFT energy =     -114.783604234924
+      One electron energy =     -236.622379155876
+           Coulomb energy =       96.137962613443
+    Exchange-Corr. energy =      -14.505317767476
+ Nuclear repulsion energy =       40.206130074984
 
- Numeric. integr. density =       18.000001179079
+ Numeric. integr. density =       18.000001179835
 
-     Total iterative time =      1.3s
+     Total iterative time =      0.2s
 
 
- Nuclear repulsion energy =   40.034765880408166     
- Bq nuclear interaction energy =  0.17136415170121597     
+ Nuclear repulsion energy =   40.034765923782700     
+ Bq nuclear interaction energy =  0.17136415120174689     
 
 
                          DFT ENERGY GRADIENTS
@@ -895,7 +971,7 @@ task qmmm dft optimize
    5 H       0.038106   5.667942   1.976874   -0.002258  -0.002646  -0.003530
    6 H_L     0.255092   1.671610   0.117711    0.017218   0.019598  -0.013935
 
- Bq nuclear interaction energy =  0.17136415170121597     
+ Bq nuclear interaction energy =  0.17136415120174689     
               Calculating forces on classical charges
               ---------------------------------------
  Total number of charges                   41
@@ -911,16 +987,16 @@ task qmmm dft optimize
  quantum energy                      -114.783604235 (-.301364E+06  kjoule/mol)
  quantum energy adjusted             -114.783604235 (-.301364E+06  kjoule/mol)
  quantum energy internal             -114.772349497 (-.301335E+06  kjoule/mol)
- Bq-nuclear energy                      0.171364152 (0.449917E+03  kjoule/mol)
- Bq-electron energy                    -0.182618890 (-.479466E+03  kjoule/mol)
+ Bq-nuclear energy                      0.171364151 (0.449917E+03  kjoule/mol)
+ Bq-electron energy                    -0.182618889 (-.479466E+03  kjoule/mol)
  classical energy                       0.750227749 (0.196972E+04  kjoule/mol)
- total qmmm energy                   -114.033376485 (-.299395E+06  kjoule/mol)
+ total qmmm energy                   -114.033376486 (-.299395E+06  kjoule/mol)
 ------------------------------------------------------------------------
 
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    2    -114.03337649 -3.1D-04  0.00997  0.00511  0.01248  0.02975     10.0
+@    2    -114.03337649 -3.1D-04  0.00997  0.00511  0.01248  0.02975      4.1
                                                                     
 
  Total number of active Bq charges                    41
@@ -940,55 +1016,68 @@ task qmmm dft optimize
 
 
 
- Nuclear repulsion energy =   40.104941888654842     
- Bq nuclear interaction energy =  0.15687167689742104     
+ Nuclear repulsion energy =   40.104941944965844     
+ Bq nuclear interaction energy =  0.15687167840642788     
   Caching 1-el integrals 
- Nuclear repulsion energy =   40.104941888654842     
- Bq nuclear interaction energy =  0.15687167689742104     
- Nuclear repulsion energy =   40.104941888654842     
- Bq nuclear interaction energy =  0.15687167689742104     
-   Time after variat. SCF:     10.0
-   Time prior to 1st pass:     10.0
- Nuclear repulsion energy =   40.104941888654842     
- Bq nuclear interaction energy =  0.15687167689742104     
- Nuclear repulsion energy =   40.104941888654842     
- Bq nuclear interaction energy =  0.15687167689742104     
- Nuclear repulsion energy =   40.104941888654842     
- Bq nuclear interaction energy =  0.15687167689742104     
- Nuclear repulsion energy =   40.104941888654842     
- Bq nuclear interaction energy =  0.15687167689742104     
- Nuclear repulsion energy =   40.104941888654842     
- Bq nuclear interaction energy =  0.15687167689742104     
- Nuclear repulsion energy =   40.104941888654842     
- Bq nuclear interaction energy =  0.15687167689742104     
- Nuclear repulsion energy =   40.104941888654842     
- Bq nuclear interaction energy =  0.15687167689742104     
+ Nuclear repulsion energy =   40.104941944965844     
+ Bq nuclear interaction energy =  0.15687167840642788     
+ Nuclear repulsion energy =   40.104941944965844     
+ Bq nuclear interaction energy =  0.15687167840642788     
+   Time after variat. SCF:      4.2
+   Time prior to 1st pass:      4.2
+ Nuclear repulsion energy =   40.104941944965844     
+ Bq nuclear interaction energy =  0.15687167840642788     
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                  18
+          Stack Space remaining (MW):       40.76            40755596
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -114.7821959322 -1.55D+02  2.83D-03  6.27D-03     4.3
+ Nuclear repulsion energy =   40.104941944965844     
+ Bq nuclear interaction energy =  0.15687167840642788     
+ d= 0,ls=0.0,diis     2   -114.7834883344 -1.29D-03  6.38D-04  3.60D-04     4.3
+ Nuclear repulsion energy =   40.104941944965844     
+ Bq nuclear interaction energy =  0.15687167840642788     
+ d= 0,ls=0.0,diis     3   -114.7834945810 -6.25D-06  3.16D-04  3.37D-04     4.4
+ Nuclear repulsion energy =   40.104941944965844     
+ Bq nuclear interaction energy =  0.15687167840642788     
+ d= 0,ls=0.0,diis     4   -114.7835335341 -3.90D-05  7.18D-05  1.68D-05     4.4
+ Nuclear repulsion energy =   40.104941944965844     
+ Bq nuclear interaction energy =  0.15687167840642788     
+ d= 0,ls=0.0,diis     5   -114.7835353567 -1.82D-06  2.06D-05  1.31D-06     4.4
+ Nuclear repulsion energy =   40.104941944965844     
+ Bq nuclear interaction energy =  0.15687167840642788     
+ d= 0,ls=0.0,diis     6   -114.7835354662 -1.10D-07  5.62D-06  9.79D-08     4.4
+ Nuclear repulsion energy =   40.104941944965844     
+ Bq nuclear interaction energy =  0.15687167840642788     
 
 
-         Total DFT energy =     -114.783535467343
-      One electron energy =     -236.752488103038
-           Coulomb energy =       96.209166526307
-    Exchange-Corr. energy =      -14.502027456165
- Nuclear repulsion energy =       40.261813565552
+         Total DFT energy =     -114.783535466217
+      One electron energy =     -236.752488209607
+           Coulomb energy =       96.209166578368
+    Exchange-Corr. energy =      -14.502027458351
+ Nuclear repulsion energy =       40.261813623372
 
- Numeric. integr. density =       17.999997335215
+ Numeric. integr. density =       17.999997332549
 
-     Total iterative time =      1.3s
+     Total iterative time =      0.2s
 
 
- Nuclear repulsion energy =   40.104941888654842     
- Bq nuclear interaction energy =  0.15687167689742104     
- Bq nuclear interaction energy =  0.15687167689742104     
+ Nuclear repulsion energy =   40.104941944965844     
+ Bq nuclear interaction energy =  0.15687167840642788     
+ Bq nuclear interaction energy =  0.15687167840642788     
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                      -114.783535467 (-.301364E+06  kjoule/mol)
- quantum energy adjusted             -114.783535467 (-.301364E+06  kjoule/mol)
- quantum energy internal             -114.772195838 (-.301334E+06  kjoule/mol)
- Bq-nuclear energy                      0.156871677 (0.411867E+03  kjoule/mol)
- Bq-electron energy                    -0.168211306 (-.441639E+03  kjoule/mol)
+ quantum energy                      -114.783535466 (-.301364E+06  kjoule/mol)
+ quantum energy adjusted             -114.783535466 (-.301364E+06  kjoule/mol)
+ quantum energy internal             -114.772195837 (-.301334E+06  kjoule/mol)
+ Bq-nuclear energy                      0.156871678 (0.411867E+03  kjoule/mol)
+ Bq-electron energy                    -0.168211307 (-.441639E+03  kjoule/mol)
  classical energy                       0.751934826 (0.197420E+04  kjoule/mol)
- total qmmm energy                   -114.031600641 (-.299390E+06  kjoule/mol)
+ total qmmm energy                   -114.031600640 (-.299390E+06  kjoule/mol)
 ------------------------------------------------------------------------
 
  Line search: 
@@ -1007,10 +1096,10 @@ task qmmm dft optimize
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 C                    6.0000     0.88878824     1.68098038    -0.10268180
+    1 C                    6.0000     0.88878824     1.68098038    -0.10268179
     2 H                    1.0000     1.89853068     1.22881625    -0.11152249
-    3 H                    1.0000     0.74199070     2.10406605    -1.11821954
-    4 O                    8.0000     0.94727941     2.69502345     0.88744065
+    3 H                    1.0000     0.74199069     2.10406606    -1.11821953
+    4 O                    8.0000     0.94727940     2.69502345     0.88744066
     5 H                    1.0000     0.02841913     2.99198861     1.04851229
     6 C                   -0.0249    -0.15800470     0.54355139     0.12664151
 
@@ -1022,13 +1111,13 @@ task qmmm dft optimize
       O                 15.994910
 
 
- Effective nuclear repulsion energy (a.u.)      34.3060844159
+ Effective nuclear repulsion energy (a.u.)      34.3060844532
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    29.4491866105    71.7290972164    11.9034809402
+    29.4491864611    71.7290973653    11.9034811088
 
  Total number of active Bq charges                    41
  frozen_density,esp T T
@@ -1047,44 +1136,57 @@ task qmmm dft optimize
 
 
 
- Nuclear repulsion energy =   40.060509003721322     
- Bq nuclear interaction energy =  0.16718775869667316     
+ Nuclear repulsion energy =   40.060509040230045     
+ Bq nuclear interaction energy =  0.16718776038384614     
   Caching 1-el integrals 
- Nuclear repulsion energy =   40.060509003721322     
- Bq nuclear interaction energy =  0.16718775869667316     
- Nuclear repulsion energy =   40.060509003721322     
- Bq nuclear interaction energy =  0.16718775869667316     
-   Time after variat. SCF:     11.4
-   Time prior to 1st pass:     11.4
- Nuclear repulsion energy =   40.060509003721322     
- Bq nuclear interaction energy =  0.16718775869667316     
- Nuclear repulsion energy =   40.060509003721322     
- Bq nuclear interaction energy =  0.16718775869667316     
- Nuclear repulsion energy =   40.060509003721322     
- Bq nuclear interaction energy =  0.16718775869667316     
- Nuclear repulsion energy =   40.060509003721322     
- Bq nuclear interaction energy =  0.16718775869667316     
- Nuclear repulsion energy =   40.060509003721322     
- Bq nuclear interaction energy =  0.16718775869667316     
- Nuclear repulsion energy =   40.060509003721322     
- Bq nuclear interaction energy =  0.16718775869667316     
- Nuclear repulsion energy =   40.060509003721322     
- Bq nuclear interaction energy =  0.16718775869667316     
+ Nuclear repulsion energy =   40.060509040230045     
+ Bq nuclear interaction energy =  0.16718776038384614     
+ Nuclear repulsion energy =   40.060509040230045     
+ Bq nuclear interaction energy =  0.16718776038384614     
+   Time after variat. SCF:      4.7
+   Time prior to 1st pass:      4.7
+ Nuclear repulsion energy =   40.060509040230045     
+ Bq nuclear interaction energy =  0.16718776038384614     
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                  18
+          Stack Space remaining (MW):       40.76            40755596
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -114.7831082329 -1.55D+02  2.00D-03  3.16D-03     4.7
+ Nuclear repulsion energy =   40.060509040230045     
+ Bq nuclear interaction energy =  0.16718776038384614     
+ d= 0,ls=0.0,diis     2   -114.7837535658 -6.45D-04  4.53D-04  2.07D-04     4.8
+ Nuclear repulsion energy =   40.060509040230045     
+ Bq nuclear interaction energy =  0.16718776038384614     
+ d= 0,ls=0.0,diis     3   -114.7837549772 -1.41D-06  2.35D-04  2.20D-04     4.8
+ Nuclear repulsion energy =   40.060509040230045     
+ Bq nuclear interaction energy =  0.16718776038384614     
+ d= 0,ls=0.0,diis     4   -114.7837780865 -2.31D-05  6.79D-05  1.53D-05     4.8
+ Nuclear repulsion energy =   40.060509040230045     
+ Bq nuclear interaction energy =  0.16718776038384614     
+ d= 0,ls=0.0,diis     5   -114.7837794940 -1.41D-06  2.05D-05  1.26D-06     4.9
+ Nuclear repulsion energy =   40.060509040230045     
+ Bq nuclear interaction energy =  0.16718776038384614     
+ d= 0,ls=0.0,diis     6   -114.7837796154 -1.21D-07  3.86D-06  3.66D-08     4.9
+ Nuclear repulsion energy =   40.060509040230045     
+ Bq nuclear interaction energy =  0.16718776038384614     
 
 
-         Total DFT energy =     -114.783779615391
-      One electron energy =     -236.670084022423
-           Coulomb energy =       96.163343204994
-    Exchange-Corr. energy =      -14.504735560381
- Nuclear repulsion energy =       40.227696762418
+         Total DFT energy =     -114.783779615417
+      One electron energy =     -236.670084092055
+           Coulomb energy =       96.163343239885
+    Exchange-Corr. energy =      -14.504735563861
+ Nuclear repulsion energy =       40.227696800614
 
- Numeric. integr. density =       18.000000452628
+ Numeric. integr. density =       18.000000452914
 
-     Total iterative time =      1.3s
+     Total iterative time =      0.2s
 
 
- Nuclear repulsion energy =   40.060509003721322     
- Bq nuclear interaction energy =  0.16718775869667316     
+ Nuclear repulsion energy =   40.060509040230045     
+ Bq nuclear interaction energy =  0.16718776038384614     
 
 
                          DFT ENERGY GRADIENTS
@@ -1098,7 +1200,7 @@ task qmmm dft optimize
    5 H       0.053704   5.654039   1.981401   -0.003547  -0.001305  -0.002167
    6 H_L     0.277057   1.652647   0.113211    0.017207   0.019585  -0.014108
 
- Bq nuclear interaction energy =  0.16718775869667316     
+ Bq nuclear interaction energy =  0.16718776038384614     
               Calculating forces on classical charges
               ---------------------------------------
  Total number of charges                   41
@@ -1114,8 +1216,8 @@ task qmmm dft optimize
  quantum energy                      -114.783779615 (-.301365E+06  kjoule/mol)
  quantum energy adjusted             -114.783779615 (-.301365E+06  kjoule/mol)
  quantum energy internal             -114.772484307 (-.301335E+06  kjoule/mol)
- Bq-nuclear energy                      0.167187759 (0.438951E+03  kjoule/mol)
- Bq-electron energy                    -0.178483067 (-.468607E+03  kjoule/mol)
+ Bq-nuclear energy                      0.167187760 (0.438951E+03  kjoule/mol)
+ Bq-electron energy                    -0.178483068 (-.468607E+03  kjoule/mol)
  classical energy                       0.750029470 (0.196920E+04  kjoule/mol)
  total qmmm energy                   -114.033750146 (-.299396E+06  kjoule/mol)
 ------------------------------------------------------------------------
@@ -1123,7 +1225,7 @@ task qmmm dft optimize
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    3    -114.03375015 -3.7D-04  0.01291  0.00487  0.02322  0.05131     13.6
+@    3    -114.03375015 -3.7D-04  0.01291  0.00487  0.02322  0.05131      5.2
                                                                     
 
  Restricting large step in mode    1 eval= 1.1D-02 step=-3.5D-01 new=-3.0D-01
@@ -1144,53 +1246,66 @@ task qmmm dft optimize
 
 
 
- Nuclear repulsion energy =   40.157001337834529     
- Bq nuclear interaction energy =  0.15034667990115902     
+ Nuclear repulsion energy =   40.157001382614673     
+ Bq nuclear interaction energy =  0.15034668513990831     
   Caching 1-el integrals 
- Nuclear repulsion energy =   40.157001337834529     
- Bq nuclear interaction energy =  0.15034667990115902     
- Nuclear repulsion energy =   40.157001337834529     
- Bq nuclear interaction energy =  0.15034667990115902     
-   Time after variat. SCF:     13.6
-   Time prior to 1st pass:     13.6
- Nuclear repulsion energy =   40.157001337834529     
- Bq nuclear interaction energy =  0.15034667990115902     
- Nuclear repulsion energy =   40.157001337834529     
- Bq nuclear interaction energy =  0.15034667990115902     
- Nuclear repulsion energy =   40.157001337834529     
- Bq nuclear interaction energy =  0.15034667990115902     
- Nuclear repulsion energy =   40.157001337834529     
- Bq nuclear interaction energy =  0.15034667990115902     
- Nuclear repulsion energy =   40.157001337834529     
- Bq nuclear interaction energy =  0.15034667990115902     
- Nuclear repulsion energy =   40.157001337834529     
- Bq nuclear interaction energy =  0.15034667990115902     
- Nuclear repulsion energy =   40.157001337834529     
- Bq nuclear interaction energy =  0.15034667990115902     
+ Nuclear repulsion energy =   40.157001382614673     
+ Bq nuclear interaction energy =  0.15034668513990831     
+ Nuclear repulsion energy =   40.157001382614673     
+ Bq nuclear interaction energy =  0.15034668513990831     
+   Time after variat. SCF:      5.3
+   Time prior to 1st pass:      5.3
+ Nuclear repulsion energy =   40.157001382614673     
+ Bq nuclear interaction energy =  0.15034668513990831     
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                  18
+          Stack Space remaining (MW):       40.76            40755596
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -114.7811854216 -1.55D+02  3.32D-03  8.74D-03     5.3
+ Nuclear repulsion energy =   40.157001382614673     
+ Bq nuclear interaction energy =  0.15034668513990831     
+ d= 0,ls=0.0,diis     2   -114.7830160908 -1.83D-03  5.34D-04  2.30D-04     5.4
+ Nuclear repulsion energy =   40.157001382614673     
+ Bq nuclear interaction energy =  0.15034668513990831     
+ d= 0,ls=0.0,diis     3   -114.7830214416 -5.35D-06  3.02D-04  2.13D-04     5.4
+ Nuclear repulsion energy =   40.157001382614673     
+ Bq nuclear interaction energy =  0.15034668513990831     
+ d= 0,ls=0.0,diis     4   -114.7830427487 -2.13D-05  8.48D-05  2.17D-05     5.4
+ Nuclear repulsion energy =   40.157001382614673     
+ Bq nuclear interaction energy =  0.15034668513990831     
+ d= 0,ls=0.0,diis     5   -114.7830448676 -2.12D-06  1.63D-05  1.12D-06     5.5
+ Nuclear repulsion energy =   40.157001382614673     
+ Bq nuclear interaction energy =  0.15034668513990831     
+ d= 0,ls=0.0,diis     6   -114.7830449732 -1.06D-07  4.34D-06  6.21D-08     5.5
+ Nuclear repulsion energy =   40.157001382614673     
+ Bq nuclear interaction energy =  0.15034668513990831     
 
 
-         Total DFT energy =     -114.783044973611
-      One electron energy =     -236.860060475558
-           Coulomb energy =       96.275046496936
-    Exchange-Corr. energy =      -14.505379012725
- Nuclear repulsion energy =       40.307348017736
+         Total DFT energy =     -114.783044973174
+      One electron energy =     -236.860060560711
+           Coulomb energy =       96.275046533438
+    Exchange-Corr. energy =      -14.505379013656
+ Nuclear repulsion energy =       40.307348067755
 
- Numeric. integr. density =       17.999999642943
+ Numeric. integr. density =       17.999999640450
 
-     Total iterative time =      1.3s
+     Total iterative time =      0.2s
 
 
- Nuclear repulsion energy =   40.157001337834529     
- Bq nuclear interaction energy =  0.15034667990115902     
- Bq nuclear interaction energy =  0.15034667990115902     
+ Nuclear repulsion energy =   40.157001382614673     
+ Bq nuclear interaction energy =  0.15034668513990831     
+ Bq nuclear interaction energy =  0.15034668513990831     
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                      -114.783044974 (-.301363E+06  kjoule/mol)
- quantum energy adjusted             -114.783044974 (-.301363E+06  kjoule/mol)
- quantum energy internal             -114.771738000 (-.301333E+06  kjoule/mol)
- Bq-nuclear energy                      0.150346680 (0.394735E+03  kjoule/mol)
- Bq-electron energy                    -0.161653654 (-.424422E+03  kjoule/mol)
+ quantum energy                      -114.783044973 (-.301363E+06  kjoule/mol)
+ quantum energy adjusted             -114.783044973 (-.301363E+06  kjoule/mol)
+ quantum energy internal             -114.771737999 (-.301333E+06  kjoule/mol)
+ Bq-nuclear energy                      0.150346685 (0.394735E+03  kjoule/mol)
+ Bq-electron energy                    -0.161653659 (-.424422E+03  kjoule/mol)
  classical energy                       0.749628489 (0.196815E+04  kjoule/mol)
  total qmmm energy                   -114.033416484 (-.299395E+06  kjoule/mol)
 ------------------------------------------------------------------------
@@ -1211,12 +1326,12 @@ task qmmm dft optimize
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 C                    6.0000     0.90286433     1.66712115    -0.11657436
-    2 H                    1.0000     1.90083345     1.20331107    -0.12319223
-    3 H                    1.0000     0.76293796     2.07932181    -1.14635644
-    4 O                    8.0000     0.96542937     2.69226367     0.85275726
-    5 H                    1.0000     0.05556422     2.99874033     1.05365638
-    6 C                   -0.0249    -0.16515613     0.55138734     0.12440673
+    1 C                    6.0000     0.90286432     1.66712116    -0.11657436
+    2 H                    1.0000     1.90083345     1.20331108    -0.12319222
+    3 H                    1.0000     0.76293795     2.07932183    -1.14635642
+    4 O                    8.0000     0.96542937     2.69226367     0.85275729
+    5 H                    1.0000     0.05556422     2.99874032     1.05365637
+    6 C                   -0.0249    -0.16515613     0.55138734     0.12440674
 
       Atomic Mass 
       ----------- 
@@ -1226,13 +1341,13 @@ task qmmm dft optimize
       O                 15.994910
 
 
- Effective nuclear repulsion energy (a.u.)      34.3535114460
+ Effective nuclear repulsion energy (a.u.)      34.3535114711
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    29.9787434249    71.4476670687    11.1562277532
+    29.9787432277    71.4476671622    11.1562282176
 
  Total number of active Bq charges                    41
  frozen_density,esp T T
@@ -1251,42 +1366,54 @@ task qmmm dft optimize
 
 
 
- Nuclear repulsion energy =   40.112641189586469     
- Bq nuclear interaction energy =  0.15999952730682693     
+ Nuclear repulsion energy =   40.112641214650630     
+ Bq nuclear interaction energy =  0.15999953212728399     
   Caching 1-el integrals 
- Nuclear repulsion energy =   40.112641189586469     
- Bq nuclear interaction energy =  0.15999952730682693     
- Nuclear repulsion energy =   40.112641189586469     
- Bq nuclear interaction energy =  0.15999952730682693     
-   Time after variat. SCF:     14.9
-   Time prior to 1st pass:     14.9
- Nuclear repulsion energy =   40.112641189586469     
- Bq nuclear interaction energy =  0.15999952730682693     
- Nuclear repulsion energy =   40.112641189586469     
- Bq nuclear interaction energy =  0.15999952730682693     
- Nuclear repulsion energy =   40.112641189586469     
- Bq nuclear interaction energy =  0.15999952730682693     
- Nuclear repulsion energy =   40.112641189586469     
- Bq nuclear interaction energy =  0.15999952730682693     
- Nuclear repulsion energy =   40.112641189586469     
- Bq nuclear interaction energy =  0.15999952730682693     
- Nuclear repulsion energy =   40.112641189586469     
- Bq nuclear interaction energy =  0.15999952730682693     
+ Nuclear repulsion energy =   40.112641214650630     
+ Bq nuclear interaction energy =  0.15999953212728399     
+ Nuclear repulsion energy =   40.112641214650630     
+ Bq nuclear interaction energy =  0.15999953212728399     
+   Time after variat. SCF:      5.7
+   Time prior to 1st pass:      5.7
+ Nuclear repulsion energy =   40.112641214650630     
+ Bq nuclear interaction energy =  0.15999953212728399     
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                  88
+          Stack Space remaining (MW):       40.76            40755596
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -114.7831470694 -1.55D+02  1.87D-03  2.80D-03     5.8
+ Nuclear repulsion energy =   40.112641214650630     
+ Bq nuclear interaction energy =  0.15999953212728399     
+ d= 0,ls=0.0,diis     2   -114.7837318951 -5.85D-04  2.78D-04  6.94D-05     5.8
+ Nuclear repulsion energy =   40.112641214650630     
+ Bq nuclear interaction energy =  0.15999953212728399     
+ d= 0,ls=0.0,diis     3   -114.7837355629 -3.67D-06  1.39D-04  4.33D-05     5.8
+ Nuclear repulsion energy =   40.112641214650630     
+ Bq nuclear interaction energy =  0.15999953212728399     
+ d= 0,ls=0.0,diis     4   -114.7837402374 -4.67D-06  4.06D-05  4.97D-06     5.9
+ Nuclear repulsion energy =   40.112641214650630     
+ Bq nuclear interaction energy =  0.15999953212728399     
+ d= 0,ls=0.0,diis     5   -114.7837408341 -5.97D-07  5.15D-06  4.43D-08     5.9
+ Nuclear repulsion energy =   40.112641214650630     
+ Bq nuclear interaction energy =  0.15999953212728399     
 
 
-         Total DFT energy =     -114.783740833763
-      One electron energy =     -236.772182118485
-           Coulomb energy =       96.221569999671
-    Exchange-Corr. energy =      -14.505769431842
- Nuclear repulsion energy =       40.272640716893
+         Total DFT energy =     -114.783740834109
+      One electron energy =     -236.772182165655
+           Coulomb energy =       96.221570019059
+    Exchange-Corr. energy =      -14.505769434291
+ Nuclear repulsion energy =       40.272640746778
 
- Numeric. integr. density =       17.999998884812
+ Numeric. integr. density =       17.999998885090
 
-     Total iterative time =      1.1s
+     Total iterative time =      0.2s
 
 
- Nuclear repulsion energy =   40.112641189586469     
- Bq nuclear interaction energy =  0.15999952730682693     
+ Nuclear repulsion energy =   40.112641214650630     
+ Bq nuclear interaction energy =  0.15999953212728399     
 
 
                          DFT ENERGY GRADIENTS
@@ -1300,7 +1427,7 @@ task qmmm dft optimize
    5 H       0.105001   5.666798   1.991122   -0.004587   0.001431   0.000803
    6 H_L     0.275216   1.655524   0.102577    0.017046   0.019449  -0.013798
 
- Bq nuclear interaction energy =  0.15999952730682693     
+ Bq nuclear interaction energy =  0.15999953212728399     
               Calculating forces on classical charges
               ---------------------------------------
  Total number of charges                   41
@@ -1316,8 +1443,8 @@ task qmmm dft optimize
  quantum energy                      -114.783740834 (-.301365E+06  kjoule/mol)
  quantum energy adjusted             -114.783740834 (-.301365E+06  kjoule/mol)
  quantum energy internal             -114.772415993 (-.301335E+06  kjoule/mol)
- Bq-nuclear energy                      0.159999527 (0.420079E+03  kjoule/mol)
- Bq-electron energy                    -0.171324368 (-.449812E+03  kjoule/mol)
+ Bq-nuclear energy                      0.159999532 (0.420079E+03  kjoule/mol)
+ Bq-electron energy                    -0.171324373 (-.449812E+03  kjoule/mol)
  classical energy                       0.749494905 (0.196780E+04  kjoule/mol)
  total qmmm energy                   -114.034245929 (-.299397E+06  kjoule/mol)
 ------------------------------------------------------------------------
@@ -1325,7 +1452,7 @@ task qmmm dft optimize
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    4    -114.03424593 -5.0D-04  0.00674  0.00379  0.03358  0.06554     16.9
+@    4    -114.03424593 -5.0D-04  0.00674  0.00379  0.03358  0.06554      6.2
                                                                     
 
  Total number of active Bq charges                    41
@@ -1345,55 +1472,68 @@ task qmmm dft optimize
 
 
 
- Nuclear repulsion energy =   40.083933435329548     
- Bq nuclear interaction energy =  0.16272239947269215     
+ Nuclear repulsion energy =   40.083933458923148     
+ Bq nuclear interaction energy =  0.16272240028241555     
   Caching 1-el integrals 
- Nuclear repulsion energy =   40.083933435329548     
- Bq nuclear interaction energy =  0.16272239947269215     
- Nuclear repulsion energy =   40.083933435329548     
- Bq nuclear interaction energy =  0.16272239947269215     
-   Time after variat. SCF:     16.9
-   Time prior to 1st pass:     16.9
- Nuclear repulsion energy =   40.083933435329548     
- Bq nuclear interaction energy =  0.16272239947269215     
- Nuclear repulsion energy =   40.083933435329548     
- Bq nuclear interaction energy =  0.16272239947269215     
- Nuclear repulsion energy =   40.083933435329548     
- Bq nuclear interaction energy =  0.16272239947269215     
- Nuclear repulsion energy =   40.083933435329548     
- Bq nuclear interaction energy =  0.16272239947269215     
- Nuclear repulsion energy =   40.083933435329548     
- Bq nuclear interaction energy =  0.16272239947269215     
- Nuclear repulsion energy =   40.083933435329548     
- Bq nuclear interaction energy =  0.16272239947269215     
- Nuclear repulsion energy =   40.083933435329548     
- Bq nuclear interaction energy =  0.16272239947269215     
+ Nuclear repulsion energy =   40.083933458923148     
+ Bq nuclear interaction energy =  0.16272240028241555     
+ Nuclear repulsion energy =   40.083933458923148     
+ Bq nuclear interaction energy =  0.16272240028241555     
+   Time after variat. SCF:      6.3
+   Time prior to 1st pass:      6.3
+ Nuclear repulsion energy =   40.083933458923148     
+ Bq nuclear interaction energy =  0.16272240028241555     
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                  18
+          Stack Space remaining (MW):       40.76            40755596
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -114.7840372262 -1.55D+02  2.42D-03  3.98D-03     6.3
+ Nuclear repulsion energy =   40.083933458923148     
+ Bq nuclear interaction energy =  0.16272240028241555     
+ d= 0,ls=0.0,diis     2   -114.7848975640 -8.60D-04  3.58D-04  1.18D-04     6.4
+ Nuclear repulsion energy =   40.083933458923148     
+ Bq nuclear interaction energy =  0.16272240028241555     
+ d= 0,ls=0.0,diis     3   -114.7848889222  8.64D-06  2.25D-04  2.34D-04     6.4
+ Nuclear repulsion energy =   40.083933458923148     
+ Bq nuclear interaction energy =  0.16272240028241555     
+ d= 0,ls=0.0,diis     4   -114.7849101713 -2.12D-05  5.57D-05  8.04D-06     6.4
+ Nuclear repulsion energy =   40.083933458923148     
+ Bq nuclear interaction energy =  0.16272240028241555     
+ d= 0,ls=0.0,diis     5   -114.7849109337 -7.62D-07  1.19D-05  3.52D-07     6.5
+ Nuclear repulsion energy =   40.083933458923148     
+ Bq nuclear interaction energy =  0.16272240028241555     
+ d= 0,ls=0.0,diis     6   -114.7849109722 -3.85D-08  2.72D-06  2.25D-08     6.5
+ Nuclear repulsion energy =   40.083933458923148     
+ Bq nuclear interaction energy =  0.16272240028241555     
 
 
-         Total DFT energy =     -114.784910971780
-      One electron energy =     -236.731560518616
-           Coulomb energy =       96.206251694736
-    Exchange-Corr. energy =      -14.506257982701
- Nuclear repulsion energy =       40.246655834802
+         Total DFT energy =     -114.784910972165
+      One electron energy =     -236.731560565822
+           Coulomb energy =       96.206251716552
+    Exchange-Corr. energy =      -14.506257982101
+ Nuclear repulsion energy =       40.246655859206
 
- Numeric. integr. density =       18.000003065031
+ Numeric. integr. density =       18.000003064962
 
-     Total iterative time =      1.3s
+     Total iterative time =      0.2s
 
 
- Nuclear repulsion energy =   40.083933435329548     
- Bq nuclear interaction energy =  0.16272239947269215     
- Bq nuclear interaction energy =  0.16272239947269215     
+ Nuclear repulsion energy =   40.083933458923148     
+ Bq nuclear interaction energy =  0.16272240028241555     
+ Bq nuclear interaction energy =  0.16272240028241555     
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
  quantum energy                      -114.784910972 (-.301368E+06  kjoule/mol)
  quantum energy adjusted             -114.784910972 (-.301368E+06  kjoule/mol)
  quantum energy internal             -114.772610907 (-.301335E+06  kjoule/mol)
- Bq-nuclear energy                      0.162722399 (0.427228E+03  kjoule/mol)
- Bq-electron energy                    -0.175022464 (-.459521E+03  kjoule/mol)
+ Bq-nuclear energy                      0.162722400 (0.427228E+03  kjoule/mol)
+ Bq-electron energy                    -0.175022465 (-.459521E+03  kjoule/mol)
  classical energy                       0.749770669 (0.196852E+04  kjoule/mol)
- total qmmm energy                   -114.035140302 (-.299399E+06  kjoule/mol)
+ total qmmm energy                   -114.035140303 (-.299399E+06  kjoule/mol)
 ------------------------------------------------------------------------
 
  Line search: 
@@ -1412,12 +1552,12 @@ task qmmm dft optimize
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 C                    6.0000     0.95690964     1.62031988    -0.12515075
-    2 H                    1.0000     1.92651537     1.11170069    -0.16579949
-    3 H                    1.0000     0.81368072     2.08942775    -1.12056581
-    4 O                    8.0000     1.05814269     2.58263755     0.91404605
-    5 H                    1.0000     0.17626540     2.99897990     1.07647356
-    6 C                   -0.0249    -0.15616498     0.54859099     0.12753902
+    1 C                    6.0000     0.95690965     1.62031987    -0.12515076
+    2 H                    1.0000     1.92651537     1.11170068    -0.16579949
+    3 H                    1.0000     0.81368074     2.08942771    -1.12056585
+    4 O                    8.0000     1.05814271     2.58263754     0.91404603
+    5 H                    1.0000     0.17626542     2.99897990     1.07647357
+    6 C                   -0.0249    -0.15616497     0.54859099     0.12753902
 
       Atomic Mass 
       ----------- 
@@ -1427,13 +1567,13 @@ task qmmm dft optimize
       O                 15.994910
 
 
- Effective nuclear repulsion energy (a.u.)      34.2202330849
+ Effective nuclear repulsion energy (a.u.)      34.2202331418
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    32.3652413669    69.1062743161    11.9967298010
+    32.3652417681    69.1062739882    11.9967292064
 
  Total number of active Bq charges                    41
  frozen_density,esp T T
@@ -1452,42 +1592,54 @@ task qmmm dft optimize
 
 
 
- Nuclear repulsion energy =   39.996022575926510     
- Bq nuclear interaction energy =  0.16654497387777872     
+ Nuclear repulsion energy =   39.996022638784815     
+ Bq nuclear interaction energy =  0.16654496879977554     
   Caching 1-el integrals 
- Nuclear repulsion energy =   39.996022575926510     
- Bq nuclear interaction energy =  0.16654497387777872     
- Nuclear repulsion energy =   39.996022575926510     
- Bq nuclear interaction energy =  0.16654497387777872     
-   Time after variat. SCF:     18.3
-   Time prior to 1st pass:     18.3
- Nuclear repulsion energy =   39.996022575926510     
- Bq nuclear interaction energy =  0.16654497387777872     
- Nuclear repulsion energy =   39.996022575926510     
- Bq nuclear interaction energy =  0.16654497387777872     
- Nuclear repulsion energy =   39.996022575926510     
- Bq nuclear interaction energy =  0.16654497387777872     
- Nuclear repulsion energy =   39.996022575926510     
- Bq nuclear interaction energy =  0.16654497387777872     
- Nuclear repulsion energy =   39.996022575926510     
- Bq nuclear interaction energy =  0.16654497387777872     
- Nuclear repulsion energy =   39.996022575926510     
- Bq nuclear interaction energy =  0.16654497387777872     
+ Nuclear repulsion energy =   39.996022638784815     
+ Bq nuclear interaction energy =  0.16654496879977554     
+ Nuclear repulsion energy =   39.996022638784815     
+ Bq nuclear interaction energy =  0.16654496879977554     
+   Time after variat. SCF:      6.7
+   Time prior to 1st pass:      6.7
+ Nuclear repulsion energy =   39.996022638784815     
+ Bq nuclear interaction energy =  0.16654496879977554     
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                  88
+          Stack Space remaining (MW):       40.76            40755596
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -114.7848073777 -1.55D+02  2.78D-03  5.21D-03     6.8
+ Nuclear repulsion energy =   39.996022638784815     
+ Bq nuclear interaction energy =  0.16654496879977554     
+ d= 0,ls=0.0,diis     2   -114.7859329005 -1.13D-03  5.40D-04  2.72D-04     6.8
+ Nuclear repulsion energy =   39.996022638784815     
+ Bq nuclear interaction energy =  0.16654496879977554     
+ d= 0,ls=0.0,diis     3   -114.7859028384  3.01D-05  3.65D-04  6.38D-04     6.8
+ Nuclear repulsion energy =   39.996022638784815     
+ Bq nuclear interaction energy =  0.16654496879977554     
+ d= 0,ls=0.0,diis     4   -114.7859593230 -5.65D-05  5.69D-05  7.56D-06     6.9
+ Nuclear repulsion energy =   39.996022638784815     
+ Bq nuclear interaction energy =  0.16654496879977554     
+ d= 0,ls=0.0,diis     5   -114.7859601215 -7.98D-07  6.05D-06  5.71D-08     6.9
+ Nuclear repulsion energy =   39.996022638784815     
+ Bq nuclear interaction energy =  0.16654496879977554     
 
 
-         Total DFT energy =     -114.785960121626
-      One electron energy =     -236.582234986193
-           Coulomb energy =       96.137187529665
-    Exchange-Corr. energy =      -14.503480214903
- Nuclear repulsion energy =       40.162567549804
+         Total DFT energy =     -114.785960121483
+      One electron energy =     -236.582235102772
+           Coulomb energy =       96.137187585691
+    Exchange-Corr. energy =      -14.503480211987
+ Nuclear repulsion energy =       40.162567607585
 
- Numeric. integr. density =       18.000002458502
+ Numeric. integr. density =       18.000002458568
 
-     Total iterative time =      1.1s
+     Total iterative time =      0.2s
 
 
- Nuclear repulsion energy =   39.996022575926510     
- Bq nuclear interaction energy =  0.16654497387777872     
+ Nuclear repulsion energy =   39.996022638784815     
+ Bq nuclear interaction energy =  0.16654496879977554     
 
 
                          DFT ENERGY GRADIENTS
@@ -1501,7 +1653,7 @@ task qmmm dft optimize
    5 H       0.333093   5.667250   2.034240   -0.009694   0.006500   0.003702
    6 H_L     0.316982   1.626041   0.102057    0.017007   0.019369  -0.009275
 
- Bq nuclear interaction energy =  0.16654497387777872     
+ Bq nuclear interaction energy =  0.16654496879977554     
               Calculating forces on classical charges
               ---------------------------------------
  Total number of charges                   41
@@ -1514,11 +1666,11 @@ task qmmm dft optimize
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                      -114.785960122 (-.301371E+06  kjoule/mol)
- quantum energy adjusted             -114.785960122 (-.301371E+06  kjoule/mol)
- quantum energy internal             -114.772508297 (-.301335E+06  kjoule/mol)
- Bq-nuclear energy                      0.166544974 (0.437264E+03  kjoule/mol)
- Bq-electron energy                    -0.179996799 (-.472582E+03  kjoule/mol)
+ quantum energy                      -114.785960121 (-.301371E+06  kjoule/mol)
+ quantum energy adjusted             -114.785960121 (-.301371E+06  kjoule/mol)
+ quantum energy internal             -114.772508296 (-.301335E+06  kjoule/mol)
+ Bq-nuclear energy                      0.166544969 (0.437264E+03  kjoule/mol)
+ Bq-electron energy                    -0.179996794 (-.472582E+03  kjoule/mol)
  classical energy                       0.750472707 (0.197037E+04  kjoule/mol)
  total qmmm energy                   -114.035487414 (-.299400E+06  kjoule/mol)
 ------------------------------------------------------------------------
@@ -1526,7 +1678,7 @@ task qmmm dft optimize
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    5    -114.03548741 -1.2D-03  0.01605  0.00625  0.10815  0.22809     20.2
+@    5    -114.03548741 -1.2D-03  0.01605  0.00625  0.10815  0.22809      7.2
                                                                     
 
 
@@ -1537,7 +1689,7 @@ task qmmm dft optimize
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    5    -114.03548741 -1.2D-03  0.01605  0.00625  0.10815  0.22809     20.2
+@    5    -114.03548741 -1.2D-03  0.01605  0.00625  0.10815  0.22809      7.2
                                                                     
 
 
@@ -1549,12 +1701,12 @@ task qmmm dft optimize
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 C                    6.0000     0.95690964     1.62031988    -0.12515075
-    2 H                    1.0000     1.92651537     1.11170069    -0.16579949
-    3 H                    1.0000     0.81368072     2.08942775    -1.12056581
-    4 O                    8.0000     1.05814269     2.58263755     0.91404605
-    5 H                    1.0000     0.17626540     2.99897990     1.07647356
-    6 C                   -0.0249    -0.15616498     0.54859099     0.12753902
+    1 C                    6.0000     0.95690965     1.62031987    -0.12515076
+    2 H                    1.0000     1.92651537     1.11170068    -0.16579949
+    3 H                    1.0000     0.81368074     2.08942771    -1.12056585
+    4 O                    8.0000     1.05814271     2.58263754     0.91404603
+    5 H                    1.0000     0.17626542     2.99897990     1.07647357
+    6 C                   -0.0249    -0.15616497     0.54859099     0.12753902
 
       Atomic Mass 
       ----------- 
@@ -1564,13 +1716,13 @@ task qmmm dft optimize
       O                 15.994910
 
 
- Effective nuclear repulsion energy (a.u.)      34.2202330849
+ Effective nuclear repulsion energy (a.u.)      34.2202331418
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    32.3652413669    69.1062743161    11.9967298010
+    32.3652417681    69.1062739882    11.9967292064
 
  ==============================================================================
                                 internuclear distances
@@ -1682,13 +1834,13 @@ At X0         0 variables are exactly at the bounds
 
  RMS deviation kJ/mol                           0.265391
 
- RRMS %                                        24.258236
-   1.8082970159232554        3.0619605906672587      -0.23650061905337386       0.15508906481409390     
-   3.6405861551836169        2.1008096799652809      -0.31331559673035370        7.7038866203518408E-002
-   1.5376336000263158        3.9484459203656224       -2.1175623369467598        2.9972924101468901E-002
-   1.9995997487188111        4.8804773011317257        1.7272965777699210      -0.61445761408953947     
-  0.33309331197423930        5.6672502602528452        2.0342400706771100       0.39399435828820195     
-  0.31698214123432966        1.6260413649767731       0.10205710909194796       -4.1637599317743801E-002
+ RRMS %                                        24.258237
+   1.8082970308520203        3.0619605766705793      -0.23650064088561276       0.15508907107269110     
+   3.6405861577496799        2.1008096639373819      -0.31331561142632486        7.7038864863193668E-002
+   1.5376336363926972        3.9484458452149642       -2.1175624174444825        2.9972919986949398E-002
+   1.9995997795901013        4.8804772828615954        1.7272965304233581      -0.61445761022081080     
+  0.33309333777683875        5.6672502536067038        2.0342400809977952       0.39399435578669301     
+  0.31698214797121804        1.6260413605967770       0.10205710170972840       -4.1637601488716758E-002
  using old esp charges
  using old esp charges
 ------------------------------------------------------------------------
@@ -1696,9 +1848,9 @@ At X0         0 variables are exactly at the bounds
 ------------------------------------------------------------------------
  quantum energy                        -0.005843443 (-.153420E+02  kjoule/mol)
  quantum energy adjusted               -0.005843443 (-.153420E+02  kjoule/mol)
- quantum energy internal                0.174153356 (0.457240E+03  kjoule/mol)
+ quantum energy internal                0.174153351 (0.457240E+03  kjoule/mol)
  Bq-nuclear energy                      0.000000000 (0.000000E+00  kjoule/mol)
- Bq-electron energy                    -0.179996799 (-.472582E+03  kjoule/mol)
+ Bq-electron energy                    -0.179996794 (-.472582E+03  kjoule/mol)
  classical energy                       0.750472707 (0.197037E+04  kjoule/mol)
  total qmmm energy                      0.744629265 (0.195502E+04  kjoule/mol)
 ------------------------------------------------------------------------
@@ -1722,9 +1874,9 @@ At iterate    0    f=  7.44629D-01    |proj g|=  9.53267D-02
 ------------------------------------------------------------------------
  quantum energy                        -0.007170293 (-.188256E+02  kjoule/mol)
  quantum energy adjusted               -0.007170293 (-.188256E+02  kjoule/mol)
- quantum energy internal                0.172826506 (0.453756E+03  kjoule/mol)
+ quantum energy internal                0.172826501 (0.453756E+03  kjoule/mol)
  Bq-nuclear energy                      0.000000000 (0.000000E+00  kjoule/mol)
- Bq-electron energy                    -0.179996799 (-.472582E+03  kjoule/mol)
+ Bq-electron energy                    -0.179996794 (-.472582E+03  kjoule/mol)
  classical energy                       0.986808656 (0.259087E+04  kjoule/mol)
  total qmmm energy                      0.979638363 (0.257204E+04  kjoule/mol)
 ------------------------------------------------------------------------
@@ -1746,9 +1898,9 @@ At iterate    0    f=  7.44629D-01    |proj g|=  9.53267D-02
 ------------------------------------------------------------------------
  quantum energy                        -0.006118135 (-.160632E+02  kjoule/mol)
  quantum energy adjusted               -0.006118135 (-.160632E+02  kjoule/mol)
- quantum energy internal                0.173878664 (0.456518E+03  kjoule/mol)
+ quantum energy internal                0.173878659 (0.456518E+03  kjoule/mol)
  Bq-nuclear energy                      0.000000000 (0.000000E+00  kjoule/mol)
- Bq-electron energy                    -0.179996799 (-.472582E+03  kjoule/mol)
+ Bq-electron energy                    -0.179996794 (-.472582E+03  kjoule/mol)
  classical energy                       0.732456841 (0.192307E+04  kjoule/mol)
  total qmmm energy                      0.726338706 (0.190700E+04  kjoule/mol)
 ------------------------------------------------------------------------
@@ -1758,7 +1910,7 @@ At iterate    1    f=  7.26339D-01    |proj g|=  7.12504D-02
 
 @ Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
 @ ---- ---------------- -------- -------- -------- -------- -------- --------
-@    1       0.72633871  7.3D-01  0.07125  0.01112  0.02295  0.11431     20.4
+@    1       0.72633871  7.3D-01  0.07125  0.01112  0.02295  0.11431      7.5
                                                                     
 
  Total number of active Bq charges                    28
@@ -1778,9 +1930,9 @@ At iterate    1    f=  7.26339D-01    |proj g|=  7.12504D-02
 ------------------------------------------------------------------------
  quantum energy                        -0.006117935 (-.160626E+02  kjoule/mol)
  quantum energy adjusted               -0.006117935 (-.160626E+02  kjoule/mol)
- quantum energy internal                0.173878864 (0.456519E+03  kjoule/mol)
+ quantum energy internal                0.173878859 (0.456519E+03  kjoule/mol)
  Bq-nuclear energy                      0.000000000 (0.000000E+00  kjoule/mol)
- Bq-electron energy                    -0.179996799 (-.472582E+03  kjoule/mol)
+ Bq-electron energy                    -0.179996794 (-.472582E+03  kjoule/mol)
  classical energy                       0.725389764 (0.190451E+04  kjoule/mol)
  total qmmm energy                      0.719271830 (0.188845E+04  kjoule/mol)
 ------------------------------------------------------------------------
@@ -1790,7 +1942,7 @@ At iterate    2    f=  7.19272D-01    |proj g|=  3.00192D-02
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    2       0.71927183 -7.1D-03  0.03002  0.00706  0.01140  0.06136     20.4
+@    2       0.71927183 -7.1D-03  0.03002  0.00706  0.01140  0.06136      7.6
                                                                     
 
  Total number of active Bq charges                    28
@@ -1810,10 +1962,10 @@ At iterate    2    f=  7.19272D-01    |proj g|=  3.00192D-02
 ------------------------------------------------------------------------
  quantum energy                        -0.006080785 (-.159651E+02  kjoule/mol)
  quantum energy adjusted               -0.006080785 (-.159651E+02  kjoule/mol)
- quantum energy internal                0.173916014 (0.456616E+03  kjoule/mol)
+ quantum energy internal                0.173916009 (0.456616E+03  kjoule/mol)
  Bq-nuclear energy                      0.000000000 (0.000000E+00  kjoule/mol)
- Bq-electron energy                    -0.179996799 (-.472582E+03  kjoule/mol)
- classical energy                       0.717697316 (0.188431E+04  kjoule/mol)
+ Bq-electron energy                    -0.179996794 (-.472582E+03  kjoule/mol)
+ classical energy                       0.717697315 (0.188431E+04  kjoule/mol)
  total qmmm energy                      0.711616531 (0.186835E+04  kjoule/mol)
 ------------------------------------------------------------------------
 
@@ -1822,7 +1974,7 @@ At iterate    3    f=  7.11617D-01    |proj g|=  1.31681D-02
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    3       0.71161653 -7.7D-03  0.01317  0.00424  0.02429  0.11166     20.5
+@    3       0.71161653 -7.7D-03  0.01317  0.00424  0.02429  0.11166      7.7
                                                                     
 
  Total number of active Bq charges                    28
@@ -1842,9 +1994,9 @@ At iterate    3    f=  7.11617D-01    |proj g|=  1.31681D-02
 ------------------------------------------------------------------------
  quantum energy                        -0.006150741 (-.161488E+02  kjoule/mol)
  quantum energy adjusted               -0.006150741 (-.161488E+02  kjoule/mol)
- quantum energy internal                0.173846058 (0.456433E+03  kjoule/mol)
+ quantum energy internal                0.173846053 (0.456433E+03  kjoule/mol)
  Bq-nuclear energy                      0.000000000 (0.000000E+00  kjoule/mol)
- Bq-electron energy                    -0.179996799 (-.472582E+03  kjoule/mol)
+ Bq-electron energy                    -0.179996794 (-.472582E+03  kjoule/mol)
  classical energy                       0.714866047 (0.187688E+04  kjoule/mol)
  total qmmm energy                      0.708715306 (0.186073E+04  kjoule/mol)
 ------------------------------------------------------------------------
@@ -1854,7 +2006,7 @@ At iterate    4    f=  7.08715D-01    |proj g|=  2.85385D-02
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    4       0.70871531 -2.9D-03  0.02854  0.00609  0.01802  0.05744     20.5
+@    4       0.70871531 -2.9D-03  0.02854  0.00609  0.01802  0.05744      7.8
                                                                     
 
  Total number of active Bq charges                    28
@@ -1874,9 +2026,9 @@ At iterate    4    f=  7.08715D-01    |proj g|=  2.85385D-02
 ------------------------------------------------------------------------
  quantum energy                        -0.006222750 (-.163378E+02  kjoule/mol)
  quantum energy adjusted               -0.006222750 (-.163378E+02  kjoule/mol)
- quantum energy internal                0.173774049 (0.456244E+03  kjoule/mol)
+ quantum energy internal                0.173774044 (0.456244E+03  kjoule/mol)
  Bq-nuclear energy                      0.000000000 (0.000000E+00  kjoule/mol)
- Bq-electron energy                    -0.179996799 (-.472582E+03  kjoule/mol)
+ Bq-electron energy                    -0.179996794 (-.472582E+03  kjoule/mol)
  classical energy                       0.711688861 (0.186854E+04  kjoule/mol)
  total qmmm energy                      0.705466111 (0.185220E+04  kjoule/mol)
 ------------------------------------------------------------------------
@@ -1886,7 +2038,7 @@ At iterate    5    f=  7.05466D-01    |proj g|=  1.42927D-02
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    5       0.70546611 -3.2D-03  0.01429  0.00416  0.02015  0.05981     20.5
+@    5       0.70546611 -3.2D-03  0.01429  0.00416  0.02015  0.05981      7.9
                                                                     
 
 @
@@ -1913,9 +2065,9 @@ At iterate    5    f=  7.05466D-01    |proj g|=  1.42927D-02
 ------------------------------------------------------------------------
  quantum energy                         0.003413402 (0.896189E+01  kjoule/mol)
  quantum energy adjusted                0.003413402 (0.896189E+01  kjoule/mol)
- quantum energy internal                0.183410201 (0.481543E+03  kjoule/mol)
+ quantum energy internal                0.183410196 (0.481543E+03  kjoule/mol)
  Bq-nuclear energy                      0.000000000 (0.000000E+00  kjoule/mol)
- Bq-electron energy                    -0.179996799 (-.472582E+03  kjoule/mol)
+ Bq-electron energy                    -0.179996794 (-.472582E+03  kjoule/mol)
  classical energy                       0.710931539 (0.186655E+04  kjoule/mol)
  total qmmm energy                      0.714344941 (0.187551E+04  kjoule/mol)
 ------------------------------------------------------------------------
@@ -1935,13 +2087,13 @@ At iterate    5    f=  7.05466D-01    |proj g|=  1.42927D-02
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                         0.003461685 (0.908865E+01  kjoule/mol)
- quantum energy adjusted                0.003461685 (0.908865E+01  kjoule/mol)
- quantum energy internal                0.183458484 (0.481670E+03  kjoule/mol)
+ quantum energy                         0.003461687 (0.908866E+01  kjoule/mol)
+ quantum energy adjusted                0.003461687 (0.908866E+01  kjoule/mol)
+ quantum energy internal                0.183458481 (0.481670E+03  kjoule/mol)
  Bq-nuclear energy                      0.000000000 (0.000000E+00  kjoule/mol)
- Bq-electron energy                    -0.179996799 (-.472582E+03  kjoule/mol)
- classical energy                       0.709234466 (0.186210E+04  kjoule/mol)
- total qmmm energy                      0.712696152 (0.187118E+04  kjoule/mol)
+ Bq-electron energy                    -0.179996794 (-.472582E+03  kjoule/mol)
+ classical energy                       0.709234463 (0.186210E+04  kjoule/mol)
+ total qmmm energy                      0.712696150 (0.187118E+04  kjoule/mol)
 ------------------------------------------------------------------------
 
 @    1       0.71269615 -1.6D-03  0.00000  0.01835  0.05591
@@ -1960,16 +2112,16 @@ At iterate    5    f=  7.05466D-01    |proj g|=  1.42927D-02
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                         0.003505155 (0.920278E+01  kjoule/mol)
- quantum energy adjusted                0.003505155 (0.920278E+01  kjoule/mol)
- quantum energy internal                0.183501954 (0.481784E+03  kjoule/mol)
+ quantum energy                         0.003505157 (0.920279E+01  kjoule/mol)
+ quantum energy adjusted                0.003505157 (0.920279E+01  kjoule/mol)
+ quantum energy internal                0.183501951 (0.481784E+03  kjoule/mol)
  Bq-nuclear energy                      0.000000000 (0.000000E+00  kjoule/mol)
- Bq-electron energy                    -0.179996799 (-.472582E+03  kjoule/mol)
- classical energy                       0.707565781 (0.185771E+04  kjoule/mol)
- total qmmm energy                      0.711070936 (0.186692E+04  kjoule/mol)
+ Bq-electron energy                    -0.179996794 (-.472582E+03  kjoule/mol)
+ classical energy                       0.707565753 (0.185771E+04  kjoule/mol)
+ total qmmm energy                      0.711070910 (0.186692E+04  kjoule/mol)
 ------------------------------------------------------------------------
 
-@    2       0.71107094 -1.6D-03  0.00000  0.01840  0.06357
+@    2       0.71107091 -1.6D-03  0.00000  0.01840  0.06357
  Total number of active Bq charges                    12
  frozen_density,esp T T
          6
@@ -1985,16 +2137,16 @@ At iterate    5    f=  7.05466D-01    |proj g|=  1.42927D-02
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                         0.003539688 (0.929345E+01  kjoule/mol)
- quantum energy adjusted                0.003539688 (0.929345E+01  kjoule/mol)
- quantum energy internal                0.183536487 (0.481875E+03  kjoule/mol)
+ quantum energy                         0.003539689 (0.929345E+01  kjoule/mol)
+ quantum energy adjusted                0.003539689 (0.929345E+01  kjoule/mol)
+ quantum energy internal                0.183536483 (0.481875E+03  kjoule/mol)
  Bq-nuclear energy                      0.000000000 (0.000000E+00  kjoule/mol)
- Bq-electron energy                    -0.179996799 (-.472582E+03  kjoule/mol)
- classical energy                       0.705972252 (0.185353E+04  kjoule/mol)
- total qmmm energy                      0.709511940 (0.186282E+04  kjoule/mol)
+ Bq-electron energy                    -0.179996794 (-.472582E+03  kjoule/mol)
+ classical energy                       0.705972240 (0.185353E+04  kjoule/mol)
+ total qmmm energy                      0.709511929 (0.186282E+04  kjoule/mol)
 ------------------------------------------------------------------------
 
-@    3       0.70951194 -1.6D-03  0.00000  0.01845  0.07149
+@    3       0.70951193 -1.6D-03  0.00000  0.01845  0.07149
  Total number of active Bq charges                    12
  frozen_density,esp T T
          6
@@ -2010,16 +2162,16 @@ At iterate    5    f=  7.05466D-01    |proj g|=  1.42927D-02
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                         0.003560323 (0.934763E+01  kjoule/mol)
- quantum energy adjusted                0.003560323 (0.934763E+01  kjoule/mol)
- quantum energy internal                0.183557122 (0.481929E+03  kjoule/mol)
+ quantum energy                         0.003560325 (0.934763E+01  kjoule/mol)
+ quantum energy adjusted                0.003560325 (0.934763E+01  kjoule/mol)
+ quantum energy internal                0.183557119 (0.481929E+03  kjoule/mol)
  Bq-nuclear energy                      0.000000000 (0.000000E+00  kjoule/mol)
- Bq-electron energy                    -0.179996799 (-.472582E+03  kjoule/mol)
- classical energy                       0.704495602 (0.184965E+04  kjoule/mol)
- total qmmm energy                      0.708055925 (0.185900E+04  kjoule/mol)
+ Bq-electron energy                    -0.179996794 (-.472582E+03  kjoule/mol)
+ classical energy                       0.704495582 (0.184965E+04  kjoule/mol)
+ total qmmm energy                      0.708055907 (0.185900E+04  kjoule/mol)
 ------------------------------------------------------------------------
 
-@    4       0.70805593 -1.5D-03  0.00000  0.01851  0.07945
+@    4       0.70805591 -1.5D-03  0.00000  0.01851  0.07945
  Total number of active Bq charges                    12
  frozen_density,esp T T
          6
@@ -2035,16 +2187,16 @@ At iterate    5    f=  7.05466D-01    |proj g|=  1.42927D-02
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                         0.003561600 (0.935098E+01  kjoule/mol)
- quantum energy adjusted                0.003561600 (0.935098E+01  kjoule/mol)
- quantum energy internal                0.183558399 (0.481933E+03  kjoule/mol)
+ quantum energy                         0.003561601 (0.935098E+01  kjoule/mol)
+ quantum energy adjusted                0.003561601 (0.935098E+01  kjoule/mol)
+ quantum energy internal                0.183558395 (0.481933E+03  kjoule/mol)
  Bq-nuclear energy                      0.000000000 (0.000000E+00  kjoule/mol)
- Bq-electron energy                    -0.179996799 (-.472582E+03  kjoule/mol)
- classical energy                       0.703168276 (0.184617E+04  kjoule/mol)
- total qmmm energy                      0.706729876 (0.185552E+04  kjoule/mol)
+ Bq-electron energy                    -0.179996794 (-.472582E+03  kjoule/mol)
+ classical energy                       0.703168270 (0.184617E+04  kjoule/mol)
+ total qmmm energy                      0.706729872 (0.185552E+04  kjoule/mol)
 ------------------------------------------------------------------------
 
-@    5       0.70672988 -1.3D-03  0.00000  0.01856  0.08714
+@    5       0.70672987 -1.3D-03  0.00000  0.01856  0.08714
  Total number of active Bq charges                    41
  frozen_density,esp T T
  disabling frozen_density,esp due to active qm atoms
@@ -2062,53 +2214,65 @@ At iterate    5    f=  7.05466D-01    |proj g|=  1.42927D-02
 
 
 
- Nuclear repulsion energy =   39.996022575926510     
- Bq nuclear interaction energy =  0.14957354490166475     
+ Nuclear repulsion energy =   39.996022638784815     
+ Bq nuclear interaction energy =  0.14957353723202682     
   Caching 1-el integrals 
- Nuclear repulsion energy =   39.996022575926510     
- Bq nuclear interaction energy =  0.14957354490166475     
- Nuclear repulsion energy =   39.996022575926510     
- Bq nuclear interaction energy =  0.14957354490166475     
-   Time after variat. SCF:     20.6
-   Time prior to 1st pass:     20.6
- Nuclear repulsion energy =   39.996022575926510     
- Bq nuclear interaction energy =  0.14957354490166475     
- Nuclear repulsion energy =   39.996022575926510     
- Bq nuclear interaction energy =  0.14957354490166475     
- Nuclear repulsion energy =   39.996022575926510     
- Bq nuclear interaction energy =  0.14957354490166475     
- Nuclear repulsion energy =   39.996022575926510     
- Bq nuclear interaction energy =  0.14957354490166475     
- Nuclear repulsion energy =   39.996022575926510     
- Bq nuclear interaction energy =  0.14957354490166475     
- Nuclear repulsion energy =   39.996022575926510     
- Bq nuclear interaction energy =  0.14957354490166475     
+ Nuclear repulsion energy =   39.996022638784815     
+ Bq nuclear interaction energy =  0.14957353723202682     
+ Nuclear repulsion energy =   39.996022638784815     
+ Bq nuclear interaction energy =  0.14957353723202682     
+   Time after variat. SCF:      8.3
+   Time prior to 1st pass:      8.3
+ Nuclear repulsion energy =   39.996022638784815     
+ Bq nuclear interaction energy =  0.14957353723202682     
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                  18
+          Stack Space remaining (MW):       40.76            40755596
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -114.7858631690 -1.55D+02  9.00D-04  9.71D-05     8.4
+ Nuclear repulsion energy =   39.996022638784815     
+ Bq nuclear interaction energy =  0.14957353723202682     
+ d= 0,ls=0.0,diis     2   -114.7858868824 -2.37D-05  1.68D-04  2.88D-05     8.4
+ Nuclear repulsion energy =   39.996022638784815     
+ Bq nuclear interaction energy =  0.14957353723202682     
+ d= 0,ls=0.0,diis     3   -114.7858909547 -4.07D-06  4.56D-05  3.81D-06     8.4
+ Nuclear repulsion energy =   39.996022638784815     
+ Bq nuclear interaction energy =  0.14957353723202682     
+ d= 0,ls=0.0,diis     4   -114.7858912983 -3.44D-07  1.71D-05  9.12D-07     8.5
+ Nuclear repulsion energy =   39.996022638784815     
+ Bq nuclear interaction energy =  0.14957353723202682     
+ d= 0,ls=0.0,diis     5   -114.7858914020 -1.04D-07  3.23D-06  1.88D-08     8.5
+ Nuclear repulsion energy =   39.996022638784815     
+ Bq nuclear interaction energy =  0.14957353723202682     
 
 
-         Total DFT energy =     -114.785891403639
-      One electron energy =     -236.559368448136
-           Coulomb energy =       96.131182715205
-    Exchange-Corr. energy =      -14.503301791536
- Nuclear repulsion energy =       40.145596120828
+         Total DFT energy =     -114.785891402048
+      One electron energy =     -236.559368563211
+           Coulomb energy =       96.131182774176
+    Exchange-Corr. energy =      -14.503301789030
+ Nuclear repulsion energy =       40.145596176017
 
- Numeric. integr. density =       18.000002453505
+ Numeric. integr. density =       18.000002453570
 
-     Total iterative time =      1.1s
+     Total iterative time =      0.2s
 
 
- Nuclear repulsion energy =   39.996022575926510     
- Bq nuclear interaction energy =  0.14957354490166475     
- Bq nuclear interaction energy =  0.14957354490166475     
+ Nuclear repulsion energy =   39.996022638784815     
+ Bq nuclear interaction energy =  0.14957353723202682     
+ Bq nuclear interaction energy =  0.14957353723202682     
 @------------------------------------------------------------------------
 @ QM/MM Energy
 @------------------------------------------------------------------------
-@ quantum energy                     -114.785891404 (-.301370E+06  kjoule/mol)
-@ quantum energy adjusted            -114.785891404 (-.301370E+06  kjoule/mol)
-@ quantum energy internal            -114.772586428 (-.301335E+06  kjoule/mol)
-@ Bq-nuclear energy                     0.149573545 (0.392705E+03  kjoule/mol)
-@ Bq-electron energy                   -0.162878521 (-.427638E+03  kjoule/mol)
-@ classical energy                      0.703168276 (0.184617E+04  kjoule/mol)
-@ total qmmm energy                  -114.082723128 (-.299524E+06  kjoule/mol)
+@ quantum energy                     -114.785891402 (-.301370E+06  kjoule/mol)
+@ quantum energy adjusted            -114.785891402 (-.301370E+06  kjoule/mol)
+@ quantum energy internal            -114.772586427 (-.301335E+06  kjoule/mol)
+@ Bq-nuclear energy                     0.149573537 (0.392705E+03  kjoule/mol)
+@ Bq-electron energy                   -0.162878512 (-.427638E+03  kjoule/mol)
+@ classical energy                      0.703168270 (0.184617E+04  kjoule/mol)
+@ total qmmm energy                  -114.082723132 (-.299524E+06  kjoule/mol)
 @------------------------------------------------------------------------
 
 @ ncycle =  2
@@ -2168,12 +2332,12 @@ At iterate    5    f=  7.05466D-01    |proj g|=  1.42927D-02
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 C                    6.0000     0.95690964     1.62031988    -0.12515075
-    2 H                    1.0000     1.92651537     1.11170069    -0.16579949
-    3 H                    1.0000     0.81368072     2.08942775    -1.12056581
-    4 O                    8.0000     1.05814269     2.58263755     0.91404605
-    5 H                    1.0000     0.17626540     2.99897990     1.07647356
-    6 C                   -0.0249    -0.15616498     0.54859099     0.12753902
+    1 C                    6.0000     0.95690965     1.62031987    -0.12515076
+    2 H                    1.0000     1.92651537     1.11170068    -0.16579949
+    3 H                    1.0000     0.81368074     2.08942771    -1.12056585
+    4 O                    8.0000     1.05814271     2.58263754     0.91404603
+    5 H                    1.0000     0.17626542     2.99897990     1.07647357
+    6 C                   -0.0249    -0.15616497     0.54859099     0.12753902
 
       Atomic Mass 
       ----------- 
@@ -2183,13 +2347,13 @@ At iterate    5    f=  7.05466D-01    |proj g|=  1.42927D-02
       O                 15.994910
 
 
- Effective nuclear repulsion energy (a.u.)      34.2202330849
+ Effective nuclear repulsion energy (a.u.)      34.2202331418
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    32.3652413669    69.1062743161    11.9967298010
+    32.3652417681    69.1062739882    11.9967292064
 
  Total number of active Bq charges                     1
  frozen_density,esp T T
@@ -2208,50 +2372,27 @@ At iterate    5    f=  7.05466D-01    |proj g|=  1.42927D-02
 
 
 
- Nuclear repulsion energy =   39.996022575926510     
- Bq nuclear interaction energy =  0.14957354490166541     
-  Caching 1-el integrals 
- Nuclear repulsion energy =   39.996022575926510     
- Bq nuclear interaction energy =  0.14957354490166541     
- Nuclear repulsion energy =   39.996022575926510     
- Bq nuclear interaction energy =  0.14957354490166541     
-   Time after variat. SCF:     21.7
-   Time prior to 1st pass:     21.7
- Nuclear repulsion energy =   39.996022575926510     
- Bq nuclear interaction energy =  0.14957354490166541     
- Nuclear repulsion energy =   39.996022575926510     
- Bq nuclear interaction energy =  0.14957354490166541     
- Nuclear repulsion energy =   39.996022575926510     
- Bq nuclear interaction energy =  0.14957354490166541     
+ Nuclear repulsion energy =   39.996022638784815     
+ Bq nuclear interaction energy =  0.14957353723202682     
 
+  The DFT is already converged 
 
-         Total DFT energy =     -114.785891402956
-      One electron energy =     -236.559308774074
-           Coulomb energy =       96.131119743941
-    Exchange-Corr. energy =      -14.503298493652
- Nuclear repulsion energy =       40.145596120828
+         Total DFT energy =   -114.785891402048
 
- Numeric. integr. density =       18.000002453520
-
-     Total iterative time =      0.5s
-
-
- Nuclear repulsion energy =   39.996022575926510     
- Bq nuclear interaction energy =  0.14957354490166541     
 
 
                          DFT ENERGY GRADIENTS
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C       1.808297   3.061961  -0.236501    0.000661  -0.018085  -0.003294
-   2 H       3.640586   2.100810  -0.313316   -0.002471   0.005004   0.001300
-   3 H       1.537634   3.948446  -2.117562   -0.000354   0.000166   0.001312
-   4 O       1.999600   4.880477   1.727297    0.007403   0.005328  -0.003113
-   5 H       0.333093   5.667250   2.034240   -0.009154   0.006877   0.004155
-   6 H_L     0.316982   1.626041   0.102057    0.016584   0.018937  -0.010058
+   1 C       1.808297   3.061961  -0.236501    0.000663  -0.018085  -0.003297
+   2 H       3.640586   2.100810  -0.313316   -0.002471   0.005004   0.001301
+   3 H       1.537634   3.948446  -2.117562   -0.000354   0.000166   0.001314
+   4 O       1.999600   4.880477   1.727297    0.007400   0.005327  -0.003114
+   5 H       0.333093   5.667250   2.034240   -0.009153   0.006878   0.004156
+   6 H_L     0.316982   1.626041   0.102057    0.016583   0.018937  -0.010057
 
- Bq nuclear interaction energy =  0.14957354490166541     
+ Bq nuclear interaction energy =  0.14957353723202682     
               Calculating forces on classical charges
               ---------------------------------------
  Total number of charges                    1
@@ -2264,19 +2405,19 @@ At iterate    5    f=  7.05466D-01    |proj g|=  1.42927D-02
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                      -114.785891403 (-.301370E+06  kjoule/mol)
- quantum energy adjusted             -114.785891403 (-.301370E+06  kjoule/mol)
- quantum energy internal             -114.772586124 (-.301335E+06  kjoule/mol)
- Bq-nuclear energy                      0.149573545 (0.392705E+03  kjoule/mol)
- Bq-electron energy                    -0.162878823 (-.427638E+03  kjoule/mol)
- classical energy                       0.703168276 (0.184617E+04  kjoule/mol)
- total qmmm energy                   -114.082723127 (-.299524E+06  kjoule/mol)
+ quantum energy                      -114.785891402 (-.301370E+06  kjoule/mol)
+ quantum energy adjusted             -114.785891402 (-.301370E+06  kjoule/mol)
+ quantum energy internal             -114.772586427 (-.301335E+06  kjoule/mol)
+ Bq-nuclear energy                      0.149573537 (0.392705E+03  kjoule/mol)
+ Bq-electron energy                    -0.162878512 (-.427638E+03  kjoule/mol)
+ classical energy                       0.703168270 (0.184617E+04  kjoule/mol)
+ total qmmm energy                   -114.082723132 (-.299524E+06  kjoule/mol)
 ------------------------------------------------------------------------
 
 
 @ Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
 @ ---- ---------------- -------- -------- -------- -------- -------- --------
-@    0    -114.08272313  0.0D+00  0.06213  0.01610  0.00000  0.00000     23.1
+@    0    -114.08272313  0.0D+00  0.06213  0.01610  0.00000  0.00000      8.9
                                                                     
 
  Total number of active Bq charges                    41
@@ -2284,67 +2425,80 @@ At iterate    5    f=  7.05466D-01    |proj g|=  1.42927D-02
  disabling frozen_density,esp due to active qm atoms
          6
    
-  C             0.971458        1.630021       -0.104467        17
-  H             1.931203        1.076159       -0.184089        18
-  H             0.837224        2.120553       -1.093666        19
-  O             1.124810        2.560815        0.945150        20
-  H             0.266945        3.030863        1.084726        21
-  H_L           0.163984        0.889297        0.072243        15
+  C             0.971454        1.630024       -0.104460        17
+  H             1.931201        1.076163       -0.184088        18
+  H             0.837223        2.120552       -1.093665        19
+  O             1.124805        2.560820        0.945155        20
+  H             0.266935        3.030864        1.084722        21
+  H_L           0.163983        0.889298        0.072246        15
 
                                  NWChem DFT Module
                                  -----------------
 
 
 
- Nuclear repulsion energy =   40.074233077338974     
- Bq nuclear interaction energy =  0.15312484593693082     
+ Nuclear repulsion energy =   40.074226895435075     
+ Bq nuclear interaction energy =  0.15312592856385274     
   Caching 1-el integrals 
- Nuclear repulsion energy =   40.074233077338974     
- Bq nuclear interaction energy =  0.15312484593693082     
- Nuclear repulsion energy =   40.074233077338974     
- Bq nuclear interaction energy =  0.15312484593693082     
-   Time after variat. SCF:     23.1
-   Time prior to 1st pass:     23.1
- Nuclear repulsion energy =   40.074233077338974     
- Bq nuclear interaction energy =  0.15312484593693082     
- Nuclear repulsion energy =   40.074233077338974     
- Bq nuclear interaction energy =  0.15312484593693082     
- Nuclear repulsion energy =   40.074233077338974     
- Bq nuclear interaction energy =  0.15312484593693082     
- Nuclear repulsion energy =   40.074233077338974     
- Bq nuclear interaction energy =  0.15312484593693082     
- Nuclear repulsion energy =   40.074233077338974     
- Bq nuclear interaction energy =  0.15312484593693082     
- Nuclear repulsion energy =   40.074233077338974     
- Bq nuclear interaction energy =  0.15312484593693082     
- Nuclear repulsion energy =   40.074233077338974     
- Bq nuclear interaction energy =  0.15312484593693082     
+ Nuclear repulsion energy =   40.074226895435075     
+ Bq nuclear interaction energy =  0.15312592856385274     
+ Nuclear repulsion energy =   40.074226895435075     
+ Bq nuclear interaction energy =  0.15312592856385274     
+   Time after variat. SCF:      9.1
+   Time prior to 1st pass:      9.1
+ Nuclear repulsion energy =   40.074226895435075     
+ Bq nuclear interaction energy =  0.15312592856385274     
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                  88
+          Stack Space remaining (MW):       40.76            40755596
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -114.7856134300 -1.55D+02  2.65D-03  5.91D-03     9.1
+ Nuclear repulsion energy =   40.074226895435075     
+ Bq nuclear interaction energy =  0.15312592856385274     
+ d= 0,ls=0.0,diis     2   -114.7869709610 -1.36D-03  4.32D-04  1.52D-04     9.1
+ Nuclear repulsion energy =   40.074226895435075     
+ Bq nuclear interaction energy =  0.15312592856385274     
+ d= 0,ls=0.0,diis     3   -114.7869675981  3.36D-06  2.31D-04  1.98D-04     9.2
+ Nuclear repulsion energy =   40.074226895435075     
+ Bq nuclear interaction energy =  0.15312592856385274     
+ d= 0,ls=0.0,diis     4   -114.7869898455 -2.22D-05  5.48D-05  8.96D-06     9.2
+ Nuclear repulsion energy =   40.074226895435075     
+ Bq nuclear interaction energy =  0.15312592856385274     
+ d= 0,ls=0.0,diis     5   -114.7869907120 -8.66D-07  1.89D-05  1.20D-06     9.2
+ Nuclear repulsion energy =   40.074226895435075     
+ Bq nuclear interaction energy =  0.15312592856385274     
+ d= 0,ls=0.0,diis     6   -114.7869908228 -1.11D-07  2.93D-06  2.72D-08     9.3
+ Nuclear repulsion energy =   40.074226895435075     
+ Bq nuclear interaction energy =  0.15312592856385274     
 
 
-         Total DFT energy =     -114.786990853204
-      One electron energy =     -236.711685736993
-           Coulomb energy =       96.199212085892
-    Exchange-Corr. energy =      -14.501875125379
- Nuclear repulsion energy =       40.227357923276
+         Total DFT energy =     -114.786990822803
+      One electron energy =     -236.711663685331
+           Coulomb energy =       96.199192607655
+    Exchange-Corr. energy =      -14.501872569126
+ Nuclear repulsion energy =       40.227352823999
 
- Numeric. integr. density =       18.000001018669
+ Numeric. integr. density =       18.000001019339
 
-     Total iterative time =      1.3s
+     Total iterative time =      0.2s
 
 
- Nuclear repulsion energy =   40.074233077338974     
- Bq nuclear interaction energy =  0.15312484593693082     
- Bq nuclear interaction energy =  0.15312484593693082     
+ Nuclear repulsion energy =   40.074226895435075     
+ Bq nuclear interaction energy =  0.15312592856385274     
+ Bq nuclear interaction energy =  0.15312592856385274     
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                      -114.786990853 (-.301373E+06  kjoule/mol)
- quantum energy adjusted             -114.786990853 (-.301373E+06  kjoule/mol)
- quantum energy internal             -114.772885775 (-.301336E+06  kjoule/mol)
- Bq-nuclear energy                      0.153124846 (0.402029E+03  kjoule/mol)
- Bq-electron energy                    -0.167229924 (-.439062E+03  kjoule/mol)
- classical energy                       0.700762476 (0.183985E+04  kjoule/mol)
- total qmmm energy                   -114.086228377 (-.299533E+06  kjoule/mol)
+ quantum energy                      -114.786990823 (-.301373E+06  kjoule/mol)
+ quantum energy adjusted             -114.786990823 (-.301373E+06  kjoule/mol)
+ quantum energy internal             -114.772885785 (-.301336E+06  kjoule/mol)
+ Bq-nuclear energy                      0.153125929 (0.402032E+03  kjoule/mol)
+ Bq-electron energy                    -0.167230967 (-.439065E+03  kjoule/mol)
+ classical energy                       0.700762469 (0.183985E+04  kjoule/mol)
+ total qmmm energy                   -114.086228353 (-.299533E+06  kjoule/mol)
 ------------------------------------------------------------------------
 
  Line search: 
@@ -2363,12 +2517,12 @@ At iterate    5    f=  7.05466D-01    |proj g|=  1.42927D-02
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 C                    6.0000     0.97661570     1.63346016    -0.09713383
-    2 H                    1.0000     1.93286538     1.06355677    -0.19057398
-    3 H                    1.0000     0.84557213     2.13158865    -1.08412852
-    4 O                    8.0000     1.14844713     2.55307806     0.95617815
-    5 H                    1.0000     0.29909652     3.04216731     1.08765190
-    6 C                   -0.0249    -0.17142865     0.59828394     0.15088143
+    1 C                    6.0000     0.97661017     1.63346426    -0.09712557
+    2 H                    1.0000     1.93286236     1.06356651    -0.19057135
+    3 H                    1.0000     0.84556819     2.13158518    -1.08412885
+    4 O                    8.0000     1.14843498     2.55308600     0.95618293
+    5 H                    1.0000     0.29907516     3.04216556     1.08764638
+    6 C                   -0.0249    -0.17142825     0.59828078     0.15088149
 
       Atomic Mass 
       ----------- 
@@ -2378,81 +2532,93 @@ At iterate    5    f=  7.05466D-01    |proj g|=  1.42927D-02
       O                 15.994910
 
 
- Effective nuclear repulsion energy (a.u.)      34.3063725547
+ Effective nuclear repulsion energy (a.u.)      34.3063645629
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    34.2589820093    68.8763566924    12.9934057580
+    34.2586821285    68.8765319013    12.9935655295
 
  Total number of active Bq charges                    41
  frozen_density,esp T T
  disabling frozen_density,esp due to active qm atoms
          6
    
-  C             0.976616        1.633460       -0.097134        17
-  H             1.932865        1.063557       -0.190574        18
-  H             0.845572        2.131589       -1.084129        19
-  O             1.148447        2.553078        0.956178        20
-  H             0.299097        3.042167        1.087652        21
-  H_L           0.162652        0.899520        0.078709        15
+  C             0.976610        1.633464       -0.097126        17
+  H             1.932862        1.063567       -0.190571        18
+  H             0.845568        2.131585       -1.084129        19
+  O             1.148435        2.553086        0.956183        20
+  H             0.299075        3.042166        1.087646        21
+  H_L           0.162651        0.899519        0.078711        15
 
                                  NWChem DFT Module
                                  -----------------
 
 
 
- Nuclear repulsion energy =   40.084563742061164     
- Bq nuclear interaction energy =  0.15463815756662483     
+ Nuclear repulsion energy =   40.084555218263155     
+ Bq nuclear interaction energy =  0.15463923280032033     
   Caching 1-el integrals 
- Nuclear repulsion energy =   40.084563742061164     
- Bq nuclear interaction energy =  0.15463815756662483     
- Nuclear repulsion energy =   40.084563742061164     
- Bq nuclear interaction energy =  0.15463815756662483     
-   Time after variat. SCF:     24.4
-   Time prior to 1st pass:     24.4
- Nuclear repulsion energy =   40.084563742061164     
- Bq nuclear interaction energy =  0.15463815756662483     
- Nuclear repulsion energy =   40.084563742061164     
- Bq nuclear interaction energy =  0.15463815756662483     
- Nuclear repulsion energy =   40.084563742061164     
- Bq nuclear interaction energy =  0.15463815756662483     
- Nuclear repulsion energy =   40.084563742061164     
- Bq nuclear interaction energy =  0.15463815756662483     
- Nuclear repulsion energy =   40.084563742061164     
- Bq nuclear interaction energy =  0.15463815756662483     
- Nuclear repulsion energy =   40.084563742061164     
- Bq nuclear interaction energy =  0.15463815756662483     
+ Nuclear repulsion energy =   40.084555218263155     
+ Bq nuclear interaction energy =  0.15463923280032033     
+ Nuclear repulsion energy =   40.084555218263155     
+ Bq nuclear interaction energy =  0.15463923280032033     
+   Time after variat. SCF:      9.5
+   Time prior to 1st pass:      9.5
+ Nuclear repulsion energy =   40.084555218263155     
+ Bq nuclear interaction energy =  0.15463923280032033     
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                  88
+          Stack Space remaining (MW):       40.76            40755596
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -114.7870485034 -1.55D+02  9.33D-04  7.44D-04     9.5
+ Nuclear repulsion energy =   40.084555218263155     
+ Bq nuclear interaction energy =  0.15463923280032033     
+ d= 0,ls=0.0,diis     2   -114.7872191215 -1.71D-04  1.73D-04  2.32D-05     9.6
+ Nuclear repulsion energy =   40.084555218263155     
+ Bq nuclear interaction energy =  0.15463923280032033     
+ d= 0,ls=0.0,diis     3   -114.7872184836  6.38D-07  9.35D-05  3.02D-05     9.6
+ Nuclear repulsion energy =   40.084555218263155     
+ Bq nuclear interaction energy =  0.15463923280032033     
+ d= 0,ls=0.0,diis     4   -114.7872220782 -3.59D-06  1.69D-05  8.41D-07     9.6
+ Nuclear repulsion energy =   40.084555218263155     
+ Bq nuclear interaction energy =  0.15463923280032033     
+ d= 0,ls=0.0,diis     5   -114.7872221676 -8.94D-08  5.57D-06  1.03D-07     9.7
+ Nuclear repulsion energy =   40.084555218263155     
+ Bq nuclear interaction energy =  0.15463923280032033     
 
 
-         Total DFT energy =     -114.787222300895
-      One electron energy =     -236.731538757664
-           Coulomb energy =       96.205314810342
-    Exchange-Corr. energy =      -14.500200253200
- Nuclear repulsion energy =       40.239201899628
+         Total DFT energy =     -114.787222167603
+      One electron energy =     -236.731518153442
+           Coulomb energy =       96.205300099841
+    Exchange-Corr. energy =      -14.500198565065
+ Nuclear repulsion energy =       40.239194451063
 
- Numeric. integr. density =       18.000000782468
+ Numeric. integr. density =       18.000000783929
 
-     Total iterative time =      1.1s
+     Total iterative time =      0.2s
 
 
- Nuclear repulsion energy =   40.084563742061164     
- Bq nuclear interaction energy =  0.15463815756662483     
+ Nuclear repulsion energy =   40.084555218263155     
+ Bq nuclear interaction energy =  0.15463923280032033     
 
 
                          DFT ENERGY GRADIENTS
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C       1.845536   3.086792  -0.183556   -0.013476  -0.006352   0.005299
-   2 H       3.652586   2.009831  -0.360133    0.008024  -0.001639  -0.000910
-   3 H       1.597900   4.028118  -2.048706    0.000764   0.000620  -0.000695
-   4 O       2.170250   4.824618   1.806915    0.009135   0.001039  -0.005669
-   5 H       0.565210   5.748863   2.055364   -0.009449   0.006108   0.002265
-   6 H_L     0.307368   1.699847   0.148738    0.018243   0.018058  -0.009324
+   1 C       1.845526   3.086800  -0.183541   -0.013476  -0.006353   0.005303
+   2 H       3.652580   2.009849  -0.360128    0.008023  -0.001639  -0.000911
+   3 H       1.597892   4.028112  -2.048706    0.000764   0.000620  -0.000698
+   4 O       2.170227   4.824633   1.806924    0.009137   0.001039  -0.005668
+   5 H       0.565170   5.748859   2.055354   -0.009450   0.006108   0.002264
+   6 H_L     0.307366   1.699845   0.148743    0.018243   0.018058  -0.009325
 
- Bq nuclear interaction energy =  0.15463815756662483     
+ Bq nuclear interaction energy =  0.15463923280032033     
               Calculating forces on classical charges
               ---------------------------------------
  Total number of charges                   41
@@ -2465,19 +2631,19 @@ At iterate    5    f=  7.05466D-01    |proj g|=  1.42927D-02
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                      -114.787222301 (-.301374E+06  kjoule/mol)
- quantum energy adjusted             -114.787222301 (-.301374E+06  kjoule/mol)
- quantum energy internal             -114.772842685 (-.301336E+06  kjoule/mol)
- Bq-nuclear energy                      0.154638158 (0.406002E+03  kjoule/mol)
- Bq-electron energy                    -0.169017773 (-.443756E+03  kjoule/mol)
- classical energy                       0.700737551 (0.183979E+04  kjoule/mol)
- total qmmm energy                   -114.086484750 (-.299534E+06  kjoule/mol)
+ quantum energy                      -114.787222168 (-.301374E+06  kjoule/mol)
+ quantum energy adjusted             -114.787222168 (-.301374E+06  kjoule/mol)
+ quantum energy internal             -114.772842668 (-.301336E+06  kjoule/mol)
+ Bq-nuclear energy                      0.154639233 (0.406005E+03  kjoule/mol)
+ Bq-electron energy                    -0.169018733 (-.443759E+03  kjoule/mol)
+ classical energy                       0.700737511 (0.183979E+04  kjoule/mol)
+ total qmmm energy                   -114.086484656 (-.299534E+06  kjoule/mol)
 ------------------------------------------------------------------------
 
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    1    -114.08648475 -3.8D-03  0.03483  0.01032  0.08860  0.23212     26.4
+@    1    -114.08648466 -3.8D-03  0.03483  0.01032  0.08859  0.23208     10.0
                                                                     
 
  Total number of active Bq charges                    41
@@ -2485,69 +2651,81 @@ At iterate    5    f=  7.05466D-01    |proj g|=  1.42927D-02
  disabling frozen_density,esp due to active qm atoms
          6
    
-  C             0.991216        1.638528       -0.100424        17
-  H             1.943494        1.070426       -0.198630        18
-  H             0.854043        2.152082       -1.077247        19
-  O             1.186335        2.544191        0.959818        20
-  H             0.353387        3.039125        1.096741        21
-  H_L           0.177559        0.907066        0.075090        15
+  C             0.991213        1.638530       -0.100427        17
+  H             1.943492        1.070427       -0.198629        18
+  H             0.854041        2.152079       -1.077253        19
+  O             1.186332        2.544198        0.959811        20
+  H             0.353381        3.039124        1.096738        21
+  H_L           0.177558        0.907066        0.075088        15
 
                                  NWChem DFT Module
                                  -----------------
 
 
 
- Nuclear repulsion energy =   40.190277366274316     
- Bq nuclear interaction energy =  0.15361452831759623     
+ Nuclear repulsion energy =   40.190270829498417     
+ Bq nuclear interaction energy =  0.15361324560108186     
   Caching 1-el integrals 
- Nuclear repulsion energy =   40.190277366274316     
- Bq nuclear interaction energy =  0.15361452831759623     
- Nuclear repulsion energy =   40.190277366274316     
- Bq nuclear interaction energy =  0.15361452831759623     
-   Time after variat. SCF:     26.5
-   Time prior to 1st pass:     26.5
- Nuclear repulsion energy =   40.190277366274316     
- Bq nuclear interaction energy =  0.15361452831759623     
- Nuclear repulsion energy =   40.190277366274316     
- Bq nuclear interaction energy =  0.15361452831759623     
- Nuclear repulsion energy =   40.190277366274316     
- Bq nuclear interaction energy =  0.15361452831759623     
- Nuclear repulsion energy =   40.190277366274316     
- Bq nuclear interaction energy =  0.15361452831759623     
- Nuclear repulsion energy =   40.190277366274316     
- Bq nuclear interaction energy =  0.15361452831759623     
- Nuclear repulsion energy =   40.190277366274316     
- Bq nuclear interaction energy =  0.15361452831759623     
+ Nuclear repulsion energy =   40.190270829498417     
+ Bq nuclear interaction energy =  0.15361324560108186     
+ Nuclear repulsion energy =   40.190270829498417     
+ Bq nuclear interaction energy =  0.15361324560108186     
+   Time after variat. SCF:     10.1
+   Time prior to 1st pass:     10.1
+ Nuclear repulsion energy =   40.190270829498417     
+ Bq nuclear interaction energy =  0.15361324560108186     
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                  18
+          Stack Space remaining (MW):       40.76            40755596
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -114.7874484356 -1.55D+02  1.01D-03  9.59D-04    10.1
+ Nuclear repulsion energy =   40.190270829498417     
+ Bq nuclear interaction energy =  0.15361324560108186     
+ d= 0,ls=0.0,diis     2   -114.7876329528 -1.85D-04  4.66D-04  1.54D-04    10.2
+ Nuclear repulsion energy =   40.190270829498417     
+ Bq nuclear interaction energy =  0.15361324560108186     
+ d= 0,ls=0.0,diis     3   -114.7876249885  7.96D-06  2.44D-04  2.53D-04    10.2
+ Nuclear repulsion energy =   40.190270829498417     
+ Bq nuclear interaction energy =  0.15361324560108186     
+ d= 0,ls=0.0,diis     4   -114.7876486343 -2.36D-05  2.71D-05  2.57D-06    10.2
+ Nuclear repulsion energy =   40.190270829498417     
+ Bq nuclear interaction energy =  0.15361324560108186     
+ d= 0,ls=0.0,diis     5   -114.7876488987 -2.64D-07  7.75D-06  2.11D-07    10.3
+ Nuclear repulsion energy =   40.190270829498417     
+ Bq nuclear interaction energy =  0.15361324560108186     
 
 
-         Total DFT energy =     -114.787649046531
-      One electron energy =     -236.929430101589
-           Coulomb energy =       96.306034740756
-    Exchange-Corr. energy =      -14.508145580290
- Nuclear repulsion energy =       40.343891894592
+         Total DFT energy =     -114.787648898672
+      One electron energy =     -236.929414826843
+           Coulomb energy =       96.306027282519
+    Exchange-Corr. energy =      -14.508145429448
+ Nuclear repulsion energy =       40.343884075099
 
- Numeric. integr. density =       18.000000116862
+ Numeric. integr. density =       18.000000117041
 
-     Total iterative time =      1.1s
+     Total iterative time =      0.2s
 
 
- Nuclear repulsion energy =   40.190277366274316     
- Bq nuclear interaction energy =  0.15361452831759623     
- Bq nuclear interaction energy =  0.15361452831759623     
+ Nuclear repulsion energy =   40.190270829498417     
+ Bq nuclear interaction energy =  0.15361324560108186     
+ Bq nuclear interaction energy =  0.15361324560108186     
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                      -114.787649047 (-.301375E+06  kjoule/mol)
- quantum energy adjusted             -114.787649047 (-.301375E+06  kjoule/mol)
- quantum energy internal             -114.773020252 (-.301337E+06  kjoule/mol)
- Bq-nuclear energy                      0.153614528 (0.403315E+03  kjoule/mol)
- Bq-electron energy                    -0.168243323 (-.441723E+03  kjoule/mol)
- classical energy                       0.699825487 (0.183739E+04  kjoule/mol)
- total qmmm energy                   -114.087823559 (-.299538E+06  kjoule/mol)
+ quantum energy                      -114.787648899 (-.301375E+06  kjoule/mol)
+ quantum energy adjusted             -114.787648899 (-.301375E+06  kjoule/mol)
+ quantum energy internal             -114.773020220 (-.301337E+06  kjoule/mol)
+ Bq-nuclear energy                      0.153613246 (0.403312E+03  kjoule/mol)
+ Bq-electron energy                    -0.168241925 (-.441719E+03  kjoule/mol)
+ classical energy                       0.699825399 (0.183739E+04  kjoule/mol)
+ total qmmm energy                   -114.087823499 (-.299538E+06  kjoule/mol)
 ------------------------------------------------------------------------
 
  Line search: 
-     step= 1.00 grad=-1.7D-03 hess= 3.6D-04 energy=   -114.087824 mode=downhill
+     step= 1.00 grad=-1.7D-03 hess= 3.6D-04 energy=   -114.087823 mode=downhill
  new step= 2.34                   predicted energy=   -114.088478
 
           --------
@@ -2562,12 +2740,12 @@ At iterate    5    f=  7.05466D-01    |proj g|=  1.42927D-02
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 C                    6.0000     1.01081741     1.64533239    -0.10484073
-    2 H                    1.0000     1.95776275     1.07964731    -0.20944534
-    3 H                    1.0000     0.86541395     2.17959524    -1.06800975
-    4 O                    8.0000     1.23719898     2.53226017     0.96470370
-    5 H                    1.0000     0.42627196     3.03504032     1.10894245
-    6 C                   -0.0249    -0.13621444     0.61834093     0.14208705
+    1 C                    6.0000     1.01081087     1.64532800    -0.10485785
+    2 H                    1.0000     1.95775823     1.07963474    -0.20944316
+    3 H                    1.0000     0.86541187     2.17958223    -1.06802498
+    4 O                    8.0000     1.23719095     2.53226931     0.96467930
+    5 H                    1.0000     0.42626132     3.03504159     1.10894002
+    6 C                   -0.0249    -0.13622456     0.61834150     0.14208740
 
       Atomic Mass 
       ----------- 
@@ -2577,83 +2755,96 @@ At iterate    5    f=  7.05466D-01    |proj g|=  1.42927D-02
       O                 15.994910
 
 
- Effective nuclear repulsion energy (a.u.)      34.5273646224
+ Effective nuclear repulsion energy (a.u.)      34.5273174412
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    36.3117211888    68.8029614592    13.0703551742
+    36.3114935372    68.8030039331    13.0697629815
 
  Total number of active Bq charges                    41
  frozen_density,esp T T
  disabling frozen_density,esp due to active qm atoms
          6
    
-  C             1.010817        1.645332       -0.104841        17
-  H             1.957763        1.079647       -0.209445        18
-  H             0.865414        2.179595       -1.068010        19
-  O             1.237199        2.532260        0.964704        20
-  H             0.426272        3.035040        1.108942        21
-  H_L           0.197572        0.917195        0.070231        15
+  C             1.010811        1.645328       -0.104858        17
+  H             1.957758        1.079635       -0.209443        18
+  H             0.865412        2.179582       -1.068025        19
+  O             1.237191        2.532269        0.964679        20
+  H             0.426261        3.035042        1.108940        21
+  H_L           0.197563        0.917195        0.070226        15
 
                                  NWChem DFT Module
                                  -----------------
 
 
 
- Nuclear repulsion energy =   40.316005797653723     
- Bq nuclear interaction energy =  0.15242818744703307     
+ Nuclear repulsion energy =   40.315953975319871     
+ Bq nuclear interaction energy =  0.15242392745690508     
   Caching 1-el integrals 
- Nuclear repulsion energy =   40.316005797653723     
- Bq nuclear interaction energy =  0.15242818744703307     
- Nuclear repulsion energy =   40.316005797653723     
- Bq nuclear interaction energy =  0.15242818744703307     
-   Time after variat. SCF:     27.6
-   Time prior to 1st pass:     27.6
- Nuclear repulsion energy =   40.316005797653723     
- Bq nuclear interaction energy =  0.15242818744703307     
- Nuclear repulsion energy =   40.316005797653723     
- Bq nuclear interaction energy =  0.15242818744703307     
- Nuclear repulsion energy =   40.316005797653723     
- Bq nuclear interaction energy =  0.15242818744703307     
- Nuclear repulsion energy =   40.316005797653723     
- Bq nuclear interaction energy =  0.15242818744703307     
- Nuclear repulsion energy =   40.316005797653723     
- Bq nuclear interaction energy =  0.15242818744703307     
- Nuclear repulsion energy =   40.316005797653723     
- Bq nuclear interaction energy =  0.15242818744703307     
- Nuclear repulsion energy =   40.316005797653723     
- Bq nuclear interaction energy =  0.15242818744703307     
+ Nuclear repulsion energy =   40.315953975319871     
+ Bq nuclear interaction energy =  0.15242392745690508     
+ Nuclear repulsion energy =   40.315953975319871     
+ Bq nuclear interaction energy =  0.15242392745690508     
+   Time after variat. SCF:     10.5
+   Time prior to 1st pass:     10.5
+ Nuclear repulsion energy =   40.315953975319871     
+ Bq nuclear interaction energy =  0.15242392745690508     
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                  18
+          Stack Space remaining (MW):       40.76            40755596
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -114.7873736907 -1.55D+02  1.36D-03  1.75D-03    10.5
+ Nuclear repulsion energy =   40.315953975319871     
+ Bq nuclear interaction energy =  0.15242392745690508     
+ d= 0,ls=0.0,diis     2   -114.7877101408 -3.36D-04  6.07D-04  2.55D-04    10.6
+ Nuclear repulsion energy =   40.315953975319871     
+ Bq nuclear interaction energy =  0.15242392745690508     
+ d= 0,ls=0.0,diis     3   -114.7876957511  1.44D-05  3.18D-04  4.34D-04    10.6
+ Nuclear repulsion energy =   40.315953975319871     
+ Bq nuclear interaction energy =  0.15242392745690508     
+ d= 0,ls=0.0,diis     4   -114.7877360536 -4.03D-05  3.52D-05  4.20D-06    10.6
+ Nuclear repulsion energy =   40.315953975319871     
+ Bq nuclear interaction energy =  0.15242392745690508     
+ d= 0,ls=0.0,diis     5   -114.7877364854 -4.32D-07  1.03D-05  3.73D-07    10.7
+ Nuclear repulsion energy =   40.315953975319871     
+ Bq nuclear interaction energy =  0.15242392745690508     
+ d= 0,ls=0.0,diis     6   -114.7877365266 -4.12D-08  1.80D-06  7.30D-09    10.7
+ Nuclear repulsion energy =   40.315953975319871     
+ Bq nuclear interaction energy =  0.15242392745690508     
 
 
-         Total DFT energy =     -114.787736830852
-      One electron energy =     -237.161485790905
-           Coulomb energy =       96.423289749965
-    Exchange-Corr. energy =      -14.517974775012
- Nuclear repulsion energy =       40.468433985101
+         Total DFT energy =     -114.787736526592
+      One electron energy =     -237.161389189126
+           Coulomb energy =       96.423247837056
+    Exchange-Corr. energy =      -14.517973077299
+ Nuclear repulsion energy =       40.468377902777
 
- Numeric. integr. density =       17.999997829101
+ Numeric. integr. density =       17.999997828576
 
-     Total iterative time =      1.3s
+     Total iterative time =      0.2s
 
 
- Nuclear repulsion energy =   40.316005797653723     
- Bq nuclear interaction energy =  0.15242818744703307     
+ Nuclear repulsion energy =   40.315953975319871     
+ Bq nuclear interaction energy =  0.15242392745690508     
 
 
                          DFT ENERGY GRADIENTS
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C       1.910168   3.109227  -0.198120   -0.016749  -0.009144   0.003372
-   2 H       3.699635   2.040238  -0.395794    0.004847   0.002729   0.003473
-   3 H       1.635395   4.118838  -2.018246    0.000452   0.001382   0.000816
-   4 O       2.337967   4.785278   1.823026   -0.004759   0.010193  -0.004449
-   5 H       0.805537   5.735395   2.095597    0.009122  -0.006409  -0.001937
-   6 H_L     0.373357   1.733248   0.132717    0.021073   0.019044  -0.010116
+   1 C       1.910156   3.109219  -0.198153   -0.016750  -0.009143   0.003366
+   2 H       3.699627   2.040214  -0.395790    0.004849   0.002728   0.003473
+   3 H       1.635391   4.118813  -2.018275    0.000452   0.001381   0.000819
+   4 O       2.337952   4.785295   1.822980   -0.004759   0.010193  -0.004450
+   5 H       0.805517   5.735397   2.095593    0.009121  -0.006407  -0.001935
+   6 H_L     0.373339   1.733246   0.132709    0.021073   0.019044  -0.010116
 
- Bq nuclear interaction energy =  0.15242818744703307     
+ Bq nuclear interaction energy =  0.15242392745690508     
               Calculating forces on classical charges
               ---------------------------------------
  Total number of charges                   41
@@ -2666,19 +2857,19 @@ At iterate    5    f=  7.05466D-01    |proj g|=  1.42927D-02
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                      -114.787736831 (-.301375E+06  kjoule/mol)
- quantum energy adjusted             -114.787736831 (-.301375E+06  kjoule/mol)
- quantum energy internal             -114.772797710 (-.301336E+06  kjoule/mol)
- Bq-nuclear energy                      0.152428187 (0.400200E+03  kjoule/mol)
- Bq-electron energy                    -0.167367309 (-.439423E+03  kjoule/mol)
- classical energy                       0.699258802 (0.183590E+04  kjoule/mol)
- total qmmm energy                   -114.088478029 (-.299539E+06  kjoule/mol)
+ quantum energy                      -114.787736527 (-.301375E+06  kjoule/mol)
+ quantum energy adjusted             -114.787736527 (-.301375E+06  kjoule/mol)
+ quantum energy internal             -114.772797651 (-.301336E+06  kjoule/mol)
+ Bq-nuclear energy                      0.152423927 (0.400189E+03  kjoule/mol)
+ Bq-electron energy                    -0.167362803 (-.439411E+03  kjoule/mol)
+ classical energy                       0.699258799 (0.183590E+04  kjoule/mol)
+ total qmmm energy                   -114.088477727 (-.299539E+06  kjoule/mol)
 ------------------------------------------------------------------------
 
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    2    -114.08847803 -2.0D-03  0.00911  0.00469  0.08010  0.24033     29.8
+@    2    -114.08847773 -2.0D-03  0.00911  0.00469  0.08010  0.24035     11.0
                                                                     
 
  Restricting large step in mode    1 eval= 4.6D-03 step= 3.9D-01 new= 3.0D-01
@@ -2687,67 +2878,80 @@ At iterate    5    f=  7.05466D-01    |proj g|=  1.42927D-02
  disabling frozen_density,esp due to active qm atoms
          6
    
-  C             1.047743        1.629657       -0.090962        17
-  H             1.976589        1.043542       -0.241765        18
-  H             0.893443        2.201697       -1.041449        19
-  O             1.312845        2.468770        1.012893        20
-  H             0.513412        3.040517        1.121469        21
-  H_L           0.220021        0.915257        0.073007        15
+  C             1.047741        1.629657       -0.090967        17
+  H             1.976588        1.043544       -0.241762        18
+  H             0.893439        2.201694       -1.041454        19
+  O             1.312838        2.468781        1.012880        20
+  H             0.513403        3.040515        1.121467        21
+  H_L           0.220019        0.915257        0.073005        15
 
                                  NWChem DFT Module
                                  -----------------
 
 
 
- Nuclear repulsion energy =   40.107163117697390     
- Bq nuclear interaction energy =  0.16138944301779173     
+ Nuclear repulsion energy =   40.107196621496371     
+ Bq nuclear interaction energy =  0.16138666342875346     
   Caching 1-el integrals 
- Nuclear repulsion energy =   40.107163117697390     
- Bq nuclear interaction energy =  0.16138944301779173     
- Nuclear repulsion energy =   40.107163117697390     
- Bq nuclear interaction energy =  0.16138944301779173     
-   Time after variat. SCF:     29.8
-   Time prior to 1st pass:     29.8
- Nuclear repulsion energy =   40.107163117697390     
- Bq nuclear interaction energy =  0.16138944301779173     
- Nuclear repulsion energy =   40.107163117697390     
- Bq nuclear interaction energy =  0.16138944301779173     
- Nuclear repulsion energy =   40.107163117697390     
- Bq nuclear interaction energy =  0.16138944301779173     
- Nuclear repulsion energy =   40.107163117697390     
- Bq nuclear interaction energy =  0.16138944301779173     
- Nuclear repulsion energy =   40.107163117697390     
- Bq nuclear interaction energy =  0.16138944301779173     
- Nuclear repulsion energy =   40.107163117697390     
- Bq nuclear interaction energy =  0.16138944301779173     
- Nuclear repulsion energy =   40.107163117697390     
- Bq nuclear interaction energy =  0.16138944301779173     
+ Nuclear repulsion energy =   40.107196621496371     
+ Bq nuclear interaction energy =  0.16138666342875346     
+ Nuclear repulsion energy =   40.107196621496371     
+ Bq nuclear interaction energy =  0.16138666342875346     
+   Time after variat. SCF:     11.1
+   Time prior to 1st pass:     11.1
+ Nuclear repulsion energy =   40.107196621496371     
+ Bq nuclear interaction energy =  0.16138666342875346     
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                  88
+          Stack Space remaining (MW):       40.76            40755596
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -114.7868829972 -1.55D+02  3.42D-03  8.93D-03    11.1
+ Nuclear repulsion energy =   40.107196621496371     
+ Bq nuclear interaction energy =  0.16138666342875346     
+ d= 0,ls=0.0,diis     2   -114.7887002942 -1.82D-03  1.27D-03  1.37D-03    11.2
+ Nuclear repulsion energy =   40.107196621496371     
+ Bq nuclear interaction energy =  0.16138666342875346     
+ d= 0,ls=0.0,diis     3   -114.7886012100  9.91D-05  7.35D-04  2.56D-03    11.2
+ Nuclear repulsion energy =   40.107196621496371     
+ Bq nuclear interaction energy =  0.16138666342875346     
+ d= 0,ls=0.0,diis     4   -114.7888307229 -2.30D-04  7.59D-05  1.23D-05    11.2
+ Nuclear repulsion energy =   40.107196621496371     
+ Bq nuclear interaction energy =  0.16138666342875346     
+ d= 0,ls=0.0,diis     5   -114.7888317692 -1.05D-06  2.85D-05  3.15D-06    11.3
+ Nuclear repulsion energy =   40.107196621496371     
+ Bq nuclear interaction energy =  0.16138666342875346     
+ d= 0,ls=0.0,diis     6   -114.7888321489 -3.80D-07  2.85D-06  1.87D-08    11.3
+ Nuclear repulsion energy =   40.107196621496371     
+ Bq nuclear interaction energy =  0.16138666342875346     
 
 
-         Total DFT energy =     -114.788832188721
-      One electron energy =     -236.782755361080
-           Coulomb energy =       96.227725196818
-    Exchange-Corr. energy =      -14.502354585174
- Nuclear repulsion energy =       40.268552560715
+         Total DFT energy =     -114.788832148947
+      One electron energy =     -236.782816543828
+           Coulomb energy =       96.227758619361
+    Exchange-Corr. energy =      -14.502357509405
+ Nuclear repulsion energy =       40.268583284925
 
- Numeric. integr. density =       17.999997138546
+ Numeric. integr. density =       17.999997139205
 
-     Total iterative time =      1.4s
+     Total iterative time =      0.2s
 
 
- Nuclear repulsion energy =   40.107163117697390     
- Bq nuclear interaction energy =  0.16138944301779173     
- Bq nuclear interaction energy =  0.16138944301779173     
+ Nuclear repulsion energy =   40.107196621496371     
+ Bq nuclear interaction energy =  0.16138666342875346     
+ Bq nuclear interaction energy =  0.16138666342875346     
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                      -114.788832189 (-.301378E+06  kjoule/mol)
- quantum energy adjusted             -114.788832189 (-.301378E+06  kjoule/mol)
- quantum energy internal             -114.772757338 (-.301336E+06  kjoule/mol)
- Bq-nuclear energy                      0.161389443 (0.423728E+03  kjoule/mol)
- Bq-electron energy                    -0.177464294 (-.465932E+03  kjoule/mol)
- classical energy                       0.700107098 (0.183813E+04  kjoule/mol)
- total qmmm energy                   -114.088725091 (-.299540E+06  kjoule/mol)
+ quantum energy                      -114.788832149 (-.301378E+06  kjoule/mol)
+ quantum energy adjusted             -114.788832149 (-.301378E+06  kjoule/mol)
+ quantum energy internal             -114.772757494 (-.301336E+06  kjoule/mol)
+ Bq-nuclear energy                      0.161386663 (0.423721E+03  kjoule/mol)
+ Bq-electron energy                    -0.177461318 (-.465925E+03  kjoule/mol)
+ classical energy                       0.700106927 (0.183813E+04  kjoule/mol)
+ total qmmm energy                   -114.088725222 (-.299540E+06  kjoule/mol)
 ------------------------------------------------------------------------
 
  Line search: 
@@ -2766,12 +2970,12 @@ At iterate    5    f=  7.05466D-01    |proj g|=  1.42927D-02
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 C                    6.0000     1.03436106     1.63533791    -0.09599160
-    2 H                    1.0000     1.96976621     1.05662704    -0.23005227
-    3 H                    1.0000     0.88328487     2.19368727    -1.05107463
-    4 O                    8.0000     1.28542996     2.49177957     0.99542844
-    5 H                    1.0000     0.48183134     3.03853222     1.11692911
-    6 C                   -0.0249    -0.12568993     0.62069944     0.14095109
+    1 C                    6.0000     1.03436574     1.63533282    -0.09599809
+    2 H                    1.0000     1.96976808     1.05661527    -0.23005706
+    3 H                    1.0000     0.88328850     2.19368596    -1.05107760
+    4 O                    8.0000     1.28544023     2.49177463     0.99542295
+    5 H                    1.0000     0.48184212     3.03853250     1.11693011
+    6 C                   -0.0249    -0.12569077     0.62070067     0.14095097
 
       Atomic Mass 
       ----------- 
@@ -2781,83 +2985,96 @@ At iterate    5    f=  7.05466D-01    |proj g|=  1.42927D-02
       O                 15.994910
 
 
- Effective nuclear repulsion energy (a.u.)      34.4059963644
+ Effective nuclear repulsion energy (a.u.)      34.4059507249
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    37.4687652533    68.0672784083    13.6433878254
+    37.4690044575    68.0671218431    13.6432185761
 
  Total number of active Bq charges                    41
  frozen_density,esp T T
  disabling frozen_density,esp due to active qm atoms
          6
    
-  C             1.034361        1.635338       -0.095992        17
-  H             1.969766        1.056627       -0.230052        18
-  H             0.883285        2.193687       -1.051075        19
-  O             1.285430        2.491780        0.995428        20
-  H             0.481831        3.038532        1.116929        21
-  H_L           0.211885        0.915959        0.072001        15
+  C             1.034366        1.635333       -0.095998        17
+  H             1.969768        1.056615       -0.230057        18
+  H             0.883289        2.193686       -1.051078        19
+  O             1.285440        2.491775        0.995423        20
+  H             0.481842        3.038532        1.116930        21
+  H_L           0.211886        0.915959        0.071999        15
 
                                  NWChem DFT Module
                                  -----------------
 
 
 
- Nuclear repulsion energy =   40.193446925170342     
- Bq nuclear interaction energy =  0.15799541839834674     
+ Nuclear repulsion energy =   40.193398834590170     
+ Bq nuclear interaction energy =  0.15799419634555439     
   Caching 1-el integrals 
- Nuclear repulsion energy =   40.193446925170342     
- Bq nuclear interaction energy =  0.15799541839834674     
- Nuclear repulsion energy =   40.193446925170342     
- Bq nuclear interaction energy =  0.15799541839834674     
-   Time after variat. SCF:     31.2
-   Time prior to 1st pass:     31.2
- Nuclear repulsion energy =   40.193446925170342     
- Bq nuclear interaction energy =  0.15799541839834674     
- Nuclear repulsion energy =   40.193446925170342     
- Bq nuclear interaction energy =  0.15799541839834674     
- Nuclear repulsion energy =   40.193446925170342     
- Bq nuclear interaction energy =  0.15799541839834674     
- Nuclear repulsion energy =   40.193446925170342     
- Bq nuclear interaction energy =  0.15799541839834674     
- Nuclear repulsion energy =   40.193446925170342     
- Bq nuclear interaction energy =  0.15799541839834674     
- Nuclear repulsion energy =   40.193446925170342     
- Bq nuclear interaction energy =  0.15799541839834674     
- Nuclear repulsion energy =   40.193446925170342     
- Bq nuclear interaction energy =  0.15799541839834674     
+ Nuclear repulsion energy =   40.193398834590170     
+ Bq nuclear interaction energy =  0.15799419634555439     
+ Nuclear repulsion energy =   40.193398834590170     
+ Bq nuclear interaction energy =  0.15799419634555439     
+   Time after variat. SCF:     11.5
+   Time prior to 1st pass:     11.5
+ Nuclear repulsion energy =   40.193398834590170     
+ Bq nuclear interaction energy =  0.15799419634555439     
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                  18
+          Stack Space remaining (MW):       40.76            40755596
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -114.7883437228 -1.55D+02  1.23D-03  1.16D-03    11.6
+ Nuclear repulsion energy =   40.193398834590170     
+ Bq nuclear interaction energy =  0.15799419634555439     
+ d= 0,ls=0.0,diis     2   -114.7885847418 -2.41D-04  4.20D-04  1.42D-04    11.6
+ Nuclear repulsion energy =   40.193398834590170     
+ Bq nuclear interaction energy =  0.15799419634555439     
+ d= 0,ls=0.0,diis     3   -114.7885737749  1.10D-05  2.49D-04  2.76D-04    11.7
+ Nuclear repulsion energy =   40.193398834590170     
+ Bq nuclear interaction energy =  0.15799419634555439     
+ d= 0,ls=0.0,diis     4   -114.7885985158 -2.47D-05  2.77D-05  1.87D-06    11.7
+ Nuclear repulsion energy =   40.193398834590170     
+ Bq nuclear interaction energy =  0.15799419634555439     
+ d= 0,ls=0.0,diis     5   -114.7885986689 -1.53D-07  1.05D-05  4.34D-07    11.7
+ Nuclear repulsion energy =   40.193398834590170     
+ Bq nuclear interaction energy =  0.15799419634555439     
+ d= 0,ls=0.0,diis     6   -114.7885987209 -5.20D-08  1.06D-06  2.68D-09    11.8
+ Nuclear repulsion energy =   40.193398834590170     
+ Bq nuclear interaction energy =  0.15799419634555439     
 
 
-         Total DFT energy =     -114.788598675949
-      One electron energy =     -236.940097912879
-           Coulomb energy =       96.308660472119
-    Exchange-Corr. energy =      -14.508603578757
- Nuclear repulsion energy =       40.351442343569
+         Total DFT energy =     -114.788598720950
+      One electron energy =     -236.940009592943
+           Coulomb energy =       96.308618924614
+    Exchange-Corr. energy =      -14.508601083556
+ Nuclear repulsion energy =       40.351393030936
 
- Numeric. integr. density =       17.999996675452
+ Numeric. integr. density =       17.999996675159
 
-     Total iterative time =      1.3s
+     Total iterative time =      0.2s
 
 
- Nuclear repulsion energy =   40.193446925170342     
- Bq nuclear interaction energy =  0.15799541839834674     
+ Nuclear repulsion energy =   40.193398834590170     
+ Bq nuclear interaction energy =  0.15799419634555439     
 
 
                          DFT ENERGY GRADIENTS
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C       1.954659   3.090341  -0.181398   -0.016742  -0.009417   0.005910
-   2 H       3.722318   1.996736  -0.434736    0.004732   0.002409   0.002862
-   3 H       1.669166   4.145468  -1.986243   -0.000174   0.002329  -0.002452
-   4 O       2.429110   4.708781   1.881087    0.007612   0.003213  -0.003877
-   5 H       0.910529   5.741993   2.110690   -0.002645   0.000355  -0.001082
-   6 H_L     0.400404   1.730912   0.136062    0.021464   0.018763  -0.009864
+   1 C       1.954668   3.090331  -0.181410   -0.016742  -0.009417   0.005908
+   2 H       3.722322   1.996713  -0.434745    0.004733   0.002408   0.002862
+   3 H       1.669173   4.145465  -1.986249   -0.000174   0.002329  -0.002451
+   4 O       2.429130   4.708771   1.881077    0.007614   0.003212  -0.003877
+   5 H       0.910550   5.741994   2.110692   -0.002647   0.000357  -0.001081
+   6 H_L     0.400406   1.730911   0.136058    0.021464   0.018763  -0.009864
 
- Bq nuclear interaction energy =  0.15799541839834674     
+ Bq nuclear interaction energy =  0.15799419634555439     
               Calculating forces on classical charges
               ---------------------------------------
  Total number of charges                   41
@@ -2870,19 +3087,19 @@ At iterate    5    f=  7.05466D-01    |proj g|=  1.42927D-02
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                      -114.788598676 (-.301377E+06  kjoule/mol)
- quantum energy adjusted             -114.788598676 (-.301377E+06  kjoule/mol)
- quantum energy internal             -114.772933236 (-.301336E+06  kjoule/mol)
- Bq-nuclear energy                      0.157995418 (0.414817E+03  kjoule/mol)
- Bq-electron energy                    -0.173660858 (-.455947E+03  kjoule/mol)
- classical energy                       0.699738406 (0.183716E+04  kjoule/mol)
- total qmmm energy                   -114.088860270 (-.299540E+06  kjoule/mol)
+ quantum energy                      -114.788598721 (-.301377E+06  kjoule/mol)
+ quantum energy adjusted             -114.788598721 (-.301377E+06  kjoule/mol)
+ quantum energy internal             -114.772933230 (-.301336E+06  kjoule/mol)
+ Bq-nuclear energy                      0.157994196 (0.414814E+03  kjoule/mol)
+ Bq-electron energy                    -0.173659688 (-.455944E+03  kjoule/mol)
+ classical energy                       0.699738463 (0.183716E+04  kjoule/mol)
+ total qmmm energy                   -114.088860258 (-.299540E+06  kjoule/mol)
 ------------------------------------------------------------------------
 
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    3    -114.08886027 -3.8D-04  0.00356  0.00190  0.04634  0.10499     33.4
+@    3    -114.08886026 -3.8D-04  0.00356  0.00190  0.04636  0.10503     12.0
                                                                     
 
  Total number of active Bq charges                    41
@@ -2890,65 +3107,77 @@ At iterate    5    f=  7.05466D-01    |proj g|=  1.42927D-02
  disabling frozen_density,esp due to active qm atoms
          6
    
-  C             1.039345        1.633764       -0.092157        17
-  H             1.970373        1.052127       -0.241099        18
-  H             0.889053        2.193495       -1.046874        19
-  O             1.291293        2.485741        0.999588        20
-  H             0.494181        3.037594        1.124146        21
-  H_L           0.214947        0.916031        0.072678        15
+  C             1.039343        1.633766       -0.092154        17
+  H             1.970372        1.052132       -0.241099        18
+  H             0.889051        2.193495       -1.046874        19
+  O             1.291286        2.485748        0.999588        20
+  H             0.494171        3.037592        1.124144        21
+  H_L           0.214947        0.916031        0.072679        15
 
                                  NWChem DFT Module
                                  -----------------
 
 
 
- Nuclear repulsion energy =   40.228187978029403     
- Bq nuclear interaction energy =  0.15850095940179532     
+ Nuclear repulsion energy =   40.228214073125685     
+ Bq nuclear interaction energy =  0.15850057991478278     
   Caching 1-el integrals 
- Nuclear repulsion energy =   40.228187978029403     
- Bq nuclear interaction energy =  0.15850095940179532     
- Nuclear repulsion energy =   40.228187978029403     
- Bq nuclear interaction energy =  0.15850095940179532     
-   Time after variat. SCF:     33.4
-   Time prior to 1st pass:     33.4
- Nuclear repulsion energy =   40.228187978029403     
- Bq nuclear interaction energy =  0.15850095940179532     
- Nuclear repulsion energy =   40.228187978029403     
- Bq nuclear interaction energy =  0.15850095940179532     
- Nuclear repulsion energy =   40.228187978029403     
- Bq nuclear interaction energy =  0.15850095940179532     
- Nuclear repulsion energy =   40.228187978029403     
- Bq nuclear interaction energy =  0.15850095940179532     
- Nuclear repulsion energy =   40.228187978029403     
- Bq nuclear interaction energy =  0.15850095940179532     
- Nuclear repulsion energy =   40.228187978029403     
- Bq nuclear interaction energy =  0.15850095940179532     
+ Nuclear repulsion energy =   40.228214073125685     
+ Bq nuclear interaction energy =  0.15850057991478278     
+ Nuclear repulsion energy =   40.228214073125685     
+ Bq nuclear interaction energy =  0.15850057991478278     
+   Time after variat. SCF:     12.2
+   Time prior to 1st pass:     12.2
+ Nuclear repulsion energy =   40.228214073125685     
+ Bq nuclear interaction energy =  0.15850057991478278     
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                  88
+          Stack Space remaining (MW):       40.76            40755596
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -114.7887757588 -1.55D+02  4.11D-04  1.21D-04    12.2
+ Nuclear repulsion energy =   40.228214073125685     
+ Bq nuclear interaction energy =  0.15850057991478278     
+ d= 0,ls=0.0,diis     2   -114.7887988592 -2.31D-05  1.33D-04  2.11D-05    12.2
+ Nuclear repulsion energy =   40.228214073125685     
+ Bq nuclear interaction energy =  0.15850057991478278     
+ d= 0,ls=0.0,diis     3   -114.7887981550  7.04D-07  7.96D-05  2.99D-05    12.3
+ Nuclear repulsion energy =   40.228214073125685     
+ Bq nuclear interaction energy =  0.15850057991478278     
+ d= 0,ls=0.0,diis     4   -114.7888007489 -2.59D-06  1.01D-05  3.01D-07    12.3
+ Nuclear repulsion energy =   40.228214073125685     
+ Bq nuclear interaction energy =  0.15850057991478278     
+ d= 0,ls=0.0,diis     5   -114.7888007828 -3.40D-08  1.37D-06  2.52D-09    12.3
+ Nuclear repulsion energy =   40.228214073125685     
+ Bq nuclear interaction energy =  0.15850057991478278     
 
 
-         Total DFT energy =     -114.788800846665
-      One electron energy =     -237.006514387743
-           Coulomb energy =       96.341482658591
-    Exchange-Corr. energy =      -14.510458054944
- Nuclear repulsion energy =       40.386688937431
+         Total DFT energy =     -114.788800782822
+      One electron energy =     -237.006561981800
+           Coulomb energy =       96.341506147200
+    Exchange-Corr. energy =      -14.510459601263
+ Nuclear repulsion energy =       40.386714653040
 
- Numeric. integr. density =       17.999996909823
+ Numeric. integr. density =       17.999996909399
 
-     Total iterative time =      1.1s
+     Total iterative time =      0.2s
 
 
- Nuclear repulsion energy =   40.228187978029403     
- Bq nuclear interaction energy =  0.15850095940179532     
- Bq nuclear interaction energy =  0.15850095940179532     
+ Nuclear repulsion energy =   40.228214073125685     
+ Bq nuclear interaction energy =  0.15850057991478278     
+ Bq nuclear interaction energy =  0.15850057991478278     
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                      -114.788800847 (-.301378E+06  kjoule/mol)
- quantum energy adjusted             -114.788800847 (-.301378E+06  kjoule/mol)
- quantum energy internal             -114.772974055 (-.301336E+06  kjoule/mol)
- Bq-nuclear energy                      0.158500959 (0.416144E+03  kjoule/mol)
- Bq-electron energy                    -0.174327751 (-.457698E+03  kjoule/mol)
- classical energy                       0.699865132 (0.183750E+04  kjoule/mol)
- total qmmm energy                   -114.088935715 (-.299540E+06  kjoule/mol)
+ quantum energy                      -114.788800783 (-.301378E+06  kjoule/mol)
+ quantum energy adjusted             -114.788800783 (-.301378E+06  kjoule/mol)
+ quantum energy internal             -114.772974064 (-.301336E+06  kjoule/mol)
+ Bq-nuclear energy                      0.158500580 (0.416143E+03  kjoule/mol)
+ Bq-electron energy                    -0.174327299 (-.457696E+03  kjoule/mol)
+ classical energy                       0.699865074 (0.183750E+04  kjoule/mol)
+ total qmmm energy                   -114.088935709 (-.299540E+06  kjoule/mol)
 ------------------------------------------------------------------------
 
  Line search: 
@@ -2967,12 +3196,12 @@ At iterate    5    f=  7.05466D-01    |proj g|=  1.42927D-02
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 C                    6.0000     1.04187561     1.63296457    -0.09021012
-    2 H                    1.0000     1.97068171     1.04984231    -0.24670848
-    3 H                    1.0000     0.89198144     2.19339732    -1.04474097
-    4 O                    8.0000     1.29426926     2.48267558     1.00170027
-    5 H                    1.0000     0.50045182     3.03711782     1.12781024
-    6 C                   -0.0249    -0.12226221     0.62182665     0.14001867
+    1 C                    6.0000     1.04186472     1.63297210    -0.09020714
+    2 H                    1.0000     1.97067811     1.04986155    -0.24669151
+    3 H                    1.0000     0.89196925     2.19339791    -1.04474432
+    4 O                    8.0000     1.29424675     2.48269497     1.00169706
+    5 H                    1.0000     0.50041627     3.03711575     1.12779849
+    6 C                   -0.0249    -0.12226362     0.62182441     0.14002022
 
       Atomic Mass 
       ----------- 
@@ -2982,79 +3211,90 @@ At iterate    5    f=  7.05466D-01    |proj g|=  1.42927D-02
       O                 15.994910
 
 
- Effective nuclear repulsion energy (a.u.)      34.4551313493
+ Effective nuclear repulsion energy (a.u.)      34.4551540351
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    37.7407892116    67.8866411443    13.8048561180
+    37.7402284440    67.8870534431    13.8048447820
 
  Total number of active Bq charges                    41
  frozen_density,esp T T
  disabling frozen_density,esp due to active qm atoms
          6
    
-  C             1.041876        1.632965       -0.090210        17
-  H             1.970682        1.049842       -0.246708        18
-  H             0.891981        2.193397       -1.044741        19
-  O             1.294269        2.482676        1.001700        20
-  H             0.500452        3.037118        1.127810        21
-  H_L           0.216502        0.916068        0.073022        15
+  C             1.041865        1.632972       -0.090207        17
+  H             1.970678        1.049862       -0.246692        18
+  H             0.891969        2.193398       -1.044744        19
+  O             1.294247        2.482695        1.001697        20
+  H             0.500416        3.037116        1.127798        21
+  H_L           0.216498        0.916068        0.073024        15
 
                                  NWChem DFT Module
                                  -----------------
 
 
 
- Nuclear repulsion energy =   40.245389908343007     
- Bq nuclear interaction energy =  0.15876456439018685     
+ Nuclear repulsion energy =   40.245413390798497     
+ Bq nuclear interaction energy =  0.15876396051321409     
   Caching 1-el integrals 
- Nuclear repulsion energy =   40.245389908343007     
- Bq nuclear interaction energy =  0.15876456439018685     
- Nuclear repulsion energy =   40.245389908343007     
- Bq nuclear interaction energy =  0.15876456439018685     
-   Time after variat. SCF:     34.6
-   Time prior to 1st pass:     34.6
- Nuclear repulsion energy =   40.245389908343007     
- Bq nuclear interaction energy =  0.15876456439018685     
- Nuclear repulsion energy =   40.245389908343007     
- Bq nuclear interaction energy =  0.15876456439018685     
- Nuclear repulsion energy =   40.245389908343007     
- Bq nuclear interaction energy =  0.15876456439018685     
- Nuclear repulsion energy =   40.245389908343007     
- Bq nuclear interaction energy =  0.15876456439018685     
- Nuclear repulsion energy =   40.245389908343007     
- Bq nuclear interaction energy =  0.15876456439018685     
+ Nuclear repulsion energy =   40.245413390798497     
+ Bq nuclear interaction energy =  0.15876396051321409     
+ Nuclear repulsion energy =   40.245413390798497     
+ Bq nuclear interaction energy =  0.15876396051321409     
+   Time after variat. SCF:     12.6
+   Time prior to 1st pass:     12.6
+ Nuclear repulsion energy =   40.245413390798497     
+ Bq nuclear interaction energy =  0.15876396051321409     
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                  18
+          Stack Space remaining (MW):       40.76            40755596
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -114.7888745060 -1.55D+02  2.08D-04  3.11D-05    12.6
+ Nuclear repulsion energy =   40.245413390798497     
+ Bq nuclear interaction energy =  0.15876396051321409     
+ d= 0,ls=0.0,diis     2   -114.7888804340 -5.93D-06  6.68D-05  5.37D-06    12.7
+ Nuclear repulsion energy =   40.245413390798497     
+ Bq nuclear interaction energy =  0.15876396051321409     
+ d= 0,ls=0.0,diis     3   -114.7888802539  1.80D-07  4.01D-05  7.61D-06    12.7
+ Nuclear repulsion energy =   40.245413390798497     
+ Bq nuclear interaction energy =  0.15876396051321409     
+ d= 0,ls=0.0,diis     4   -114.7888809154 -6.61D-07  5.11D-06  7.58D-08    12.7
+ Nuclear repulsion energy =   40.245413390798497     
+ Bq nuclear interaction energy =  0.15876396051321409     
 
 
-         Total DFT energy =     -114.788881241630
-      One electron energy =     -237.039493851272
-           Coulomb energy =       96.357822735210
-    Exchange-Corr. energy =      -14.511364598301
- Nuclear repulsion energy =       40.404154472733
+         Total DFT energy =     -114.788880915356
+      One electron energy =     -237.039530779795
+           Coulomb energy =       96.357838377866
+    Exchange-Corr. energy =      -14.511365864738
+ Nuclear repulsion energy =       40.404177351312
 
- Numeric. integr. density =       17.999997040564
+ Numeric. integr. density =       17.999997039858
 
-     Total iterative time =      0.9s
+     Total iterative time =      0.2s
 
 
- Nuclear repulsion energy =   40.245389908343007     
- Bq nuclear interaction energy =  0.15876456439018685     
+ Nuclear repulsion energy =   40.245413390798497     
+ Bq nuclear interaction energy =  0.15876396051321409     
 
 
                          DFT ENERGY GRADIENTS
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C       1.968859   3.085856  -0.170472   -0.014896  -0.008969   0.009191
-   2 H       3.724048   1.983914  -0.466211    0.003934   0.002170   0.000760
-   3 H       1.685601   4.144920  -1.974274    0.000513   0.001762  -0.002727
-   4 O       2.445814   4.691577   1.892939    0.003403   0.004367  -0.005017
-   5 H       0.945717   5.739320   2.131252   -0.000160  -0.000582  -0.000668
-   6 H_L     0.409129   1.731117   0.137992    0.021632   0.018890  -0.009862
+   1 C       1.968839   3.085870  -0.170467   -0.014897  -0.008971   0.009192
+   2 H       3.724042   1.983951  -0.466179    0.003934   0.002171   0.000761
+   3 H       1.685577   4.144921  -1.974280    0.000512   0.001762  -0.002728
+   4 O       2.445772   4.691613   1.892933    0.003403   0.004369  -0.005016
+   5 H       0.945650   5.739317   2.131230   -0.000159  -0.000584  -0.000669
+   6 H_L     0.409121   1.731118   0.137995    0.021632   0.018890  -0.009863
 
- Bq nuclear interaction energy =  0.15876456439018685     
+ Bq nuclear interaction energy =  0.15876396051321409     
               Calculating forces on classical charges
               ---------------------------------------
  Total number of charges                   41
@@ -3067,19 +3307,19 @@ At iterate    5    f=  7.05466D-01    |proj g|=  1.42927D-02
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                      -114.788881242 (-.301378E+06  kjoule/mol)
- quantum energy adjusted             -114.788881242 (-.301378E+06  kjoule/mol)
- quantum energy internal             -114.772972808 (-.301336E+06  kjoule/mol)
- Bq-nuclear energy                      0.158764564 (0.416836E+03  kjoule/mol)
- Bq-electron energy                    -0.174672998 (-.458604E+03  kjoule/mol)
- classical energy                       0.699935700 (0.183768E+04  kjoule/mol)
- total qmmm energy                   -114.088945542 (-.299541E+06  kjoule/mol)
+ quantum energy                      -114.788880915 (-.301378E+06  kjoule/mol)
+ quantum energy adjusted             -114.788880915 (-.301378E+06  kjoule/mol)
+ quantum energy internal             -114.772972812 (-.301336E+06  kjoule/mol)
+ Bq-nuclear energy                      0.158763961 (0.416835E+03  kjoule/mol)
+ Bq-electron energy                    -0.174672064 (-.458601E+03  kjoule/mol)
+ classical energy                       0.699935414 (0.183768E+04  kjoule/mol)
+ total qmmm energy                   -114.088945501 (-.299541E+06  kjoule/mol)
 ------------------------------------------------------------------------
 
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    4    -114.08894554 -8.5D-05  0.00318  0.00135  0.01554  0.03519     36.3
+@    4    -114.08894550 -8.5D-05  0.00318  0.00135  0.01551  0.03510     13.0
                                                                     
 
  Total number of active Bq charges                    41
@@ -3087,65 +3327,77 @@ At iterate    5    f=  7.05466D-01    |proj g|=  1.42927D-02
  disabling frozen_density,esp due to active qm atoms
          6
    
-  C             1.043635        1.631359       -0.093059        17
-  H             1.968691        1.046223       -0.257934        18
-  H             0.890196        2.196355       -1.040349        19
-  O             1.306486        2.472016        1.006373        20
-  H             0.519927        3.036535        1.136250        21
-  H_L           0.217193        0.916203        0.071713        15
+  C             1.043630        1.631364       -0.093056        17
+  H             1.968691        1.046232       -0.257922        18
+  H             0.890195        2.196353       -1.040354        19
+  O             1.306471        2.472029        1.006371        20
+  H             0.519902        3.036533        1.136241        21
+  H_L           0.217191        0.916204        0.071714        15
 
                                  NWChem DFT Module
                                  -----------------
 
 
 
- Nuclear repulsion energy =   40.221025536327019     
- Bq nuclear interaction energy =  0.16020358255486794     
+ Nuclear repulsion energy =   40.221048774201662     
+ Bq nuclear interaction energy =  0.16020279780260233     
   Caching 1-el integrals 
- Nuclear repulsion energy =   40.221025536327019     
- Bq nuclear interaction energy =  0.16020358255486794     
- Nuclear repulsion energy =   40.221025536327019     
- Bq nuclear interaction energy =  0.16020358255486794     
-   Time after variat. SCF:     36.4
-   Time prior to 1st pass:     36.4
- Nuclear repulsion energy =   40.221025536327019     
- Bq nuclear interaction energy =  0.16020358255486794     
- Nuclear repulsion energy =   40.221025536327019     
- Bq nuclear interaction energy =  0.16020358255486794     
- Nuclear repulsion energy =   40.221025536327019     
- Bq nuclear interaction energy =  0.16020358255486794     
- Nuclear repulsion energy =   40.221025536327019     
- Bq nuclear interaction energy =  0.16020358255486794     
- Nuclear repulsion energy =   40.221025536327019     
- Bq nuclear interaction energy =  0.16020358255486794     
- Nuclear repulsion energy =   40.221025536327019     
- Bq nuclear interaction energy =  0.16020358255486794     
+ Nuclear repulsion energy =   40.221048774201662     
+ Bq nuclear interaction energy =  0.16020279780260233     
+ Nuclear repulsion energy =   40.221048774201662     
+ Bq nuclear interaction energy =  0.16020279780260233     
+   Time after variat. SCF:     13.1
+   Time prior to 1st pass:     13.1
+ Nuclear repulsion energy =   40.221048774201662     
+ Bq nuclear interaction energy =  0.16020279780260233     
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                  18
+          Stack Space remaining (MW):       40.76            40755596
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -114.7889774428 -1.55D+02  5.85D-04  3.23D-04    13.2
+ Nuclear repulsion energy =   40.221048774201662     
+ Bq nuclear interaction energy =  0.16020279780260233     
+ d= 0,ls=0.0,diis     2   -114.7890478286 -7.04D-05  1.21D-04  1.52D-05    13.2
+ Nuclear repulsion energy =   40.221048774201662     
+ Bq nuclear interaction energy =  0.16020279780260233     
+ d= 0,ls=0.0,diis     3   -114.7890464784  1.35D-06  7.78D-05  3.11D-05    13.3
+ Nuclear repulsion energy =   40.221048774201662     
+ Bq nuclear interaction energy =  0.16020279780260233     
+ d= 0,ls=0.0,diis     4   -114.7890494334 -2.96D-06  1.65D-05  6.05D-07    13.3
+ Nuclear repulsion energy =   40.221048774201662     
+ Bq nuclear interaction energy =  0.16020279780260233     
+ d= 0,ls=0.0,diis     5   -114.7890494861 -5.27D-08  4.57D-06  6.30D-08    13.3
+ Nuclear repulsion energy =   40.221048774201662     
+ Bq nuclear interaction energy =  0.16020279780260233     
 
 
-         Total DFT energy =     -114.789049678454
-      One electron energy =     -236.995905192612
-           Coulomb energy =       96.337184199093
-    Exchange-Corr. energy =      -14.511557803817
- Nuclear repulsion energy =       40.381229118882
+         Total DFT energy =     -114.789049486138
+      One electron energy =     -236.995943873230
+           Coulomb energy =       96.337200990253
+    Exchange-Corr. energy =      -14.511558175165
+ Nuclear repulsion energy =       40.381251572004
 
- Numeric. integr. density =       17.999997041832
+ Numeric. integr. density =       17.999997041026
 
-     Total iterative time =      1.1s
+     Total iterative time =      0.2s
 
 
- Nuclear repulsion energy =   40.221025536327019     
- Bq nuclear interaction energy =  0.16020358255486794     
- Bq nuclear interaction energy =  0.16020358255486794     
+ Nuclear repulsion energy =   40.221048774201662     
+ Bq nuclear interaction energy =  0.16020279780260233     
+ Bq nuclear interaction energy =  0.16020279780260233     
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                      -114.789049678 (-.301379E+06  kjoule/mol)
- quantum energy adjusted             -114.789049678 (-.301379E+06  kjoule/mol)
- quantum energy internal             -114.772961004 (-.301336E+06  kjoule/mol)
- Bq-nuclear energy                      0.160203583 (0.420614E+03  kjoule/mol)
- Bq-electron energy                    -0.176292257 (-.462855E+03  kjoule/mol)
- classical energy                       0.700037941 (0.183795E+04  kjoule/mol)
- total qmmm energy                   -114.089011737 (-.299541E+06  kjoule/mol)
+ quantum energy                      -114.789049486 (-.301379E+06  kjoule/mol)
+ quantum energy adjusted             -114.789049486 (-.301379E+06  kjoule/mol)
+ quantum energy internal             -114.772960999 (-.301336E+06  kjoule/mol)
+ Bq-nuclear energy                      0.160202798 (0.420612E+03  kjoule/mol)
+ Bq-electron energy                    -0.176291285 (-.462853E+03  kjoule/mol)
+ classical energy                       0.700037787 (0.183795E+04  kjoule/mol)
+ total qmmm energy                   -114.089011699 (-.299541E+06  kjoule/mol)
 ------------------------------------------------------------------------
 
  Line search: 
@@ -3164,12 +3416,12 @@ At iterate    5    f=  7.05466D-01    |proj g|=  1.42927D-02
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 C                    6.0000     1.04637162     1.62886163    -0.09749189
-    2 H                    1.0000     1.96559369     1.04059092    -0.27539974
-    3 H                    1.0000     0.88741904     2.20095663    -1.03351664
-    4 O                    8.0000     1.32549252     2.45543280     1.01364225
-    5 H                    1.0000     0.55022528     3.03562763     1.14938122
-    6 C                   -0.0249    -0.12161725     0.62399929     0.13828702
+    1 C                    6.0000     1.04637504     1.62886204    -0.09748718
+    2 H                    1.0000     1.96559996     1.04058700    -0.27539229
+    3 H                    1.0000     0.88743433     2.20094981    -1.03352354
+    4 O                    8.0000     1.32548617     2.45543685     1.01364184
+    5 H                    1.0000     0.55021421     3.03562708     1.14937380
+    6 C                   -0.0249    -0.12161495     0.62399927     0.13828594
 
       Atomic Mass 
       ----------- 
@@ -3179,81 +3431,93 @@ At iterate    5    f=  7.05466D-01    |proj g|=  1.42927D-02
       O                 15.994910
 
 
- Effective nuclear repulsion energy (a.u.)      34.3859039516
+ Effective nuclear repulsion energy (a.u.)      34.3859259744
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    38.3395849821    67.4221535699    13.9106663846
+    38.3395475809    67.4221982090    13.9107005875
 
  Total number of active Bq charges                    41
  frozen_density,esp T T
  disabling frozen_density,esp due to active qm atoms
          6
    
-  C             1.046372        1.628862       -0.097492        17
-  H             1.965594        1.040591       -0.275400        18
-  H             0.887419        2.200957       -1.033517        19
-  O             1.325493        2.455433        1.013642        20
-  H             0.550225        3.035628        1.149381        21
-  H_L           0.218268        0.916414        0.069675        15
+  C             1.046375        1.628862       -0.097487        17
+  H             1.965600        1.040587       -0.275392        18
+  H             0.887434        2.200950       -1.033524        19
+  O             1.325486        2.455437        1.013642        20
+  H             0.550214        3.035627        1.149374        21
+  H_L           0.218270        0.916414        0.069676        15
 
                                  NWChem DFT Module
                                  -----------------
 
 
 
- Nuclear repulsion energy =   40.175141939791700     
- Bq nuclear interaction energy =  0.16249529978849719     
+ Nuclear repulsion energy =   40.175165213639154     
+ Bq nuclear interaction energy =  0.16249400122911384     
   Caching 1-el integrals 
- Nuclear repulsion energy =   40.175141939791700     
- Bq nuclear interaction energy =  0.16249529978849719     
- Nuclear repulsion energy =   40.175141939791700     
- Bq nuclear interaction energy =  0.16249529978849719     
-   Time after variat. SCF:     37.5
-   Time prior to 1st pass:     37.5
- Nuclear repulsion energy =   40.175141939791700     
- Bq nuclear interaction energy =  0.16249529978849719     
- Nuclear repulsion energy =   40.175141939791700     
- Bq nuclear interaction energy =  0.16249529978849719     
- Nuclear repulsion energy =   40.175141939791700     
- Bq nuclear interaction energy =  0.16249529978849719     
- Nuclear repulsion energy =   40.175141939791700     
- Bq nuclear interaction energy =  0.16249529978849719     
- Nuclear repulsion energy =   40.175141939791700     
- Bq nuclear interaction energy =  0.16249529978849719     
- Nuclear repulsion energy =   40.175141939791700     
- Bq nuclear interaction energy =  0.16249529978849719     
+ Nuclear repulsion energy =   40.175165213639154     
+ Bq nuclear interaction energy =  0.16249400122911384     
+ Nuclear repulsion energy =   40.175165213639154     
+ Bq nuclear interaction energy =  0.16249400122911384     
+   Time after variat. SCF:     13.5
+   Time prior to 1st pass:     13.5
+ Nuclear repulsion energy =   40.175165213639154     
+ Bq nuclear interaction energy =  0.16249400122911384     
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                  88
+          Stack Space remaining (MW):       40.76            40755596
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -114.7890829773 -1.55D+02  9.10D-04  7.79D-04    13.6
+ Nuclear repulsion energy =   40.175165213639154     
+ Bq nuclear interaction energy =  0.16249400122911384     
+ d= 0,ls=0.0,diis     2   -114.7892526015 -1.70D-04  2.00D-04  4.20D-05    13.6
+ Nuclear repulsion energy =   40.175165213639154     
+ Bq nuclear interaction energy =  0.16249400122911384     
+ d= 0,ls=0.0,diis     3   -114.7892485560  4.05D-06  1.31D-04  8.96D-05    13.7
+ Nuclear repulsion energy =   40.175165213639154     
+ Bq nuclear interaction energy =  0.16249400122911384     
+ d= 0,ls=0.0,diis     4   -114.7892569198 -8.36D-06  2.52D-05  1.36D-06    13.7
+ Nuclear repulsion energy =   40.175165213639154     
+ Bq nuclear interaction energy =  0.16249400122911384     
+ d= 0,ls=0.0,diis     5   -114.7892570422 -1.22D-07  6.68D-06  1.32D-07    13.7
+ Nuclear repulsion energy =   40.175165213639154     
+ Bq nuclear interaction energy =  0.16249400122911384     
 
 
-         Total DFT energy =     -114.789257037224
-      One electron energy =     -236.912449477340
-           Coulomb energy =       96.296953475191
-    Exchange-Corr. energy =      -14.511398274655
- Nuclear repulsion energy =       40.337637239580
+         Total DFT energy =     -114.789257042195
+      One electron energy =     -236.912489978331
+           Coulomb energy =       96.296970519835
+    Exchange-Corr. energy =      -14.511396798567
+ Nuclear repulsion energy =       40.337659214868
 
- Numeric. integr. density =       17.999997174844
+ Numeric. integr. density =       17.999997174327
 
-     Total iterative time =      1.1s
+     Total iterative time =      0.2s
 
 
- Nuclear repulsion energy =   40.175141939791700     
- Bq nuclear interaction energy =  0.16249529978849719     
+ Nuclear repulsion energy =   40.175165213639154     
+ Bq nuclear interaction energy =  0.16249400122911384     
 
 
                          DFT ENERGY GRADIENTS
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C       1.977356   3.078102  -0.184233   -0.015001  -0.008094   0.001838
-   2 H       3.714433   1.966432  -0.520430    0.002884   0.002688   0.000911
-   3 H       1.676979   4.159205  -1.953063    0.000990  -0.001350   0.000726
-   4 O       2.504818   4.640095   1.915506    0.004503   0.005184  -0.001952
-   5 H       1.039775   5.736504   2.172016   -0.000680   0.000538   0.000045
-   6 H_L     0.412466   1.731772   0.131667    0.021901   0.018664  -0.009838
+   1 C       1.977362   3.078103  -0.184224   -0.015002  -0.008093   0.001843
+   2 H       3.714445   1.966424  -0.520416    0.002886   0.002687   0.000909
+   3 H       1.677008   4.159192  -1.953076    0.000991  -0.001349   0.000724
+   4 O       2.504806   4.640103   1.915505    0.004503   0.005183  -0.001953
+   5 H       1.039754   5.736503   2.172002   -0.000680   0.000538   0.000044
+   6 H_L     0.412471   1.731772   0.131668    0.021902   0.018664  -0.009838
 
- Bq nuclear interaction energy =  0.16249529978849719     
+ Bq nuclear interaction energy =  0.16249400122911384     
               Calculating forces on classical charges
               ---------------------------------------
  Total number of charges                   41
@@ -3266,19 +3530,19 @@ At iterate    5    f=  7.05466D-01    |proj g|=  1.42927D-02
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                      -114.789257037 (-.301379E+06  kjoule/mol)
- quantum energy adjusted             -114.789257037 (-.301379E+06  kjoule/mol)
- quantum energy internal             -114.772893148 (-.301336E+06  kjoule/mol)
- Bq-nuclear energy                      0.162495300 (0.426631E+03  kjoule/mol)
- Bq-electron energy                    -0.178859189 (-.469595E+03  kjoule/mol)
- classical energy                       0.700207766 (0.183840E+04  kjoule/mol)
- total qmmm energy                   -114.089049272 (-.299541E+06  kjoule/mol)
+ quantum energy                      -114.789257042 (-.301379E+06  kjoule/mol)
+ quantum energy adjusted             -114.789257042 (-.301379E+06  kjoule/mol)
+ quantum energy internal             -114.772893155 (-.301336E+06  kjoule/mol)
+ Bq-nuclear energy                      0.162494001 (0.426628E+03  kjoule/mol)
+ Bq-electron energy                    -0.178857889 (-.469591E+03  kjoule/mol)
+ classical energy                       0.700207815 (0.183840E+04  kjoule/mol)
+ total qmmm energy                   -114.089049227 (-.299541E+06  kjoule/mol)
 ------------------------------------------------------------------------
 
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    5    -114.08904927 -1.0D-04  0.00507  0.00163  0.03462  0.09406     39.5
+@    5    -114.08904923 -1.0D-04  0.00507  0.00163  0.03464  0.09410     14.0
                                                                     
 
 
@@ -3289,7 +3553,7 @@ At iterate    5    f=  7.05466D-01    |proj g|=  1.42927D-02
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    5    -114.08904927 -1.0D-04  0.00507  0.00163  0.03462  0.09406     39.5
+@    5    -114.08904923 -1.0D-04  0.00507  0.00163  0.03464  0.09410     14.0
                                                                     
 
 
@@ -3301,12 +3565,12 @@ At iterate    5    f=  7.05466D-01    |proj g|=  1.42927D-02
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 C                    6.0000     1.04637162     1.62886163    -0.09749189
-    2 H                    1.0000     1.96559369     1.04059092    -0.27539974
-    3 H                    1.0000     0.88741904     2.20095663    -1.03351664
-    4 O                    8.0000     1.32549252     2.45543280     1.01364225
-    5 H                    1.0000     0.55022528     3.03562763     1.14938122
-    6 C                   -0.0249    -0.12161725     0.62399929     0.13828702
+    1 C                    6.0000     1.04637504     1.62886204    -0.09748718
+    2 H                    1.0000     1.96559996     1.04058700    -0.27539229
+    3 H                    1.0000     0.88743433     2.20094981    -1.03352354
+    4 O                    8.0000     1.32548617     2.45543685     1.01364184
+    5 H                    1.0000     0.55021421     3.03562708     1.14937380
+    6 C                   -0.0249    -0.12161495     0.62399927     0.13828594
 
       Atomic Mass 
       ----------- 
@@ -3316,21 +3580,21 @@ At iterate    5    f=  7.05466D-01    |proj g|=  1.42927D-02
       O                 15.994910
 
 
- Effective nuclear repulsion energy (a.u.)      34.3859039516
+ Effective nuclear repulsion energy (a.u.)      34.3859259744
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    38.3395849821    67.4221535699    13.9106663846
+    38.3395475809    67.4221982090    13.9107005875
 
  ==============================================================================
                                 internuclear distances
  ------------------------------------------------------------------------------
        center one      |      center two      | atomic units |  angstroms
  ------------------------------------------------------------------------------
-    2 H                |   1 C                |     2.08956  |     1.10575
-    3 H                |   1 C                |     2.09470  |     1.10847
+    2 H                |   1 C                |     2.08957  |     1.10575
+    3 H                |   1 C                |     2.09471  |     1.10847
     4 O                |   1 C                |     2.66963  |     1.41271
     5 H                |   4 O                |     1.84777  |     0.97780
     6 C                |   1 C                |     2.94551  |     1.55870
@@ -3375,12 +3639,12 @@ At X0         0 variables are exactly at the bounds
  frozen_density,esp T T
          6
    
-  C             1.046372        1.628862       -0.097492        17
-  H             1.965594        1.040591       -0.275400        18
-  H             0.887419        2.200957       -1.033517        19
-  O             1.325493        2.455433        1.013642        20
-  H             0.550225        3.035628        1.149381        21
-  H_L           0.218268        0.916414        0.069675        15
+  C             1.046375        1.628862       -0.097487        17
+  H             1.965600        1.040587       -0.275392        18
+  H             0.887434        2.200950       -1.033524        19
+  O             1.325486        2.455437        1.013642        20
+  H             0.550214        3.035627        1.149374        21
+  H_L           0.218270        0.916414        0.069676        15
  redoing esp charges
 
 
@@ -3417,124 +3681,124 @@ At X0         0 variables are exactly at the bounds
                                                   ESP   
                                                         
  
-    1 C     0.104637    0.162886   -0.009749    0.174860
-    2 H     0.196559    0.104059   -0.027540    0.081411
-    3 H     0.088742    0.220096   -0.103352    0.012693
-    4 O     0.132549    0.245543    0.101364   -0.618487
-    5 H     0.055023    0.303563    0.114938    0.392944
-    6 H_    0.021827    0.091641    0.006968   -0.043421
+    1 C     0.104638    0.162886   -0.009749    0.174862
+    2 H     0.196560    0.104059   -0.027539    0.081410
+    3 H     0.088743    0.220095   -0.103352    0.012693
+    4 O     0.132549    0.245544    0.101364   -0.618487
+    5 H     0.055021    0.303563    0.114937    0.392944
+    6 H_    0.021827    0.091641    0.006968   -0.043422
                                             ------------
                                                 0.000000
 
- Dipole moment                                  0.658192
+ Dipole moment                                  0.658190
 
- Quadrupole moment Qxx                         -1.407826
-                   Qyy                          0.992199
-                   Qzz                          0.415627
+ Quadrupole moment Qxx                         -1.407770
+                   Qyy                          0.992201
+                   Qzz                          0.415568
 
- RMS deviation kJ/mol                           0.276692
+ RMS deviation kJ/mol                           0.276693
 
- RRMS %                                        25.039119
-   1.9773556393958729        3.0781021466254357      -0.18423295453601374       0.17486034380758220     
-   3.7144334846214151        1.9664317047461044      -0.52043004407506155        8.1410716337715128E-002
-   1.6769788176742362        4.1592049382402285       -1.9530632528728085        1.2693319377931722E-002
-   2.5048176543307283        4.6400951738256273        1.9155061035161884      -0.61848664527900410     
-   1.0397750091799416        5.7365044298103127        2.1720155626250448       0.39294361163805369     
-  0.41246578735082107        1.7317717890322146       0.13166733651734536       -4.3421345882278306E-002
+ RRMS %                                        25.039199
+   1.9773621061954703        3.0781029259366921      -0.18422405453217405       0.17486167002072239     
+   3.7144453285726233        1.9664242885326753      -0.52041597244967919        8.1410035478371445E-002
+   1.6770077211353225        4.1591920502356237       -1.9530762887449638        1.2692510806637469E-002
+   2.5048056638652776        4.6401028381168548        1.9155053216394922      -0.61848661037065067     
+   1.0397540918355290        5.7365033815653517        2.1720015338780048       0.39294448324238879     
+  0.41247075418441947        1.7317719797345210       0.13166847638761592       -4.3422089177468814E-002
  using old esp charges
  using old esp charges
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                        -0.007117065 (-.186859E+02  kjoule/mol)
- quantum energy adjusted               -0.007117065 (-.186859E+02  kjoule/mol)
- quantum energy internal                0.171742123 (0.450909E+03  kjoule/mol)
+ quantum energy                        -0.007117063 (-.186858E+02  kjoule/mol)
+ quantum energy adjusted               -0.007117063 (-.186858E+02  kjoule/mol)
+ quantum energy internal                0.171740825 (0.450906E+03  kjoule/mol)
  Bq-nuclear energy                      0.000000000 (0.000000E+00  kjoule/mol)
- Bq-electron energy                    -0.178859189 (-.469595E+03  kjoule/mol)
- classical energy                       0.700207766 (0.183840E+04  kjoule/mol)
- total qmmm energy                      0.693090700 (0.181971E+04  kjoule/mol)
+ Bq-electron energy                    -0.178857889 (-.469591E+03  kjoule/mol)
+ classical energy                       0.700207815 (0.183840E+04  kjoule/mol)
+ total qmmm energy                      0.693090752 (0.181971E+04  kjoule/mol)
 ------------------------------------------------------------------------
 
 
-At iterate    0    f=  6.93091D-01    |proj g|=  1.77184D-02
+At iterate    0    f=  6.93091D-01    |proj g|=  1.77179D-02
  Total number of active Bq charges                    28
  frozen_density,esp T T
          6
    
-  C             1.046372        1.628862       -0.097492        17
-  H             1.965594        1.040591       -0.275400        18
-  H             0.887419        2.200957       -1.033517        19
-  O             1.325493        2.455433        1.013642        20
-  H             0.550225        3.035628        1.149381        21
-  H_L           0.218268        0.916414        0.069675        15
+  C             1.046375        1.628862       -0.097487        17
+  H             1.965600        1.040587       -0.275392        18
+  H             0.887434        2.200950       -1.033524        19
+  O             1.325486        2.455437        1.013642        20
+  H             0.550214        3.035627        1.149374        21
+  H_L           0.218270        0.916414        0.069676        15
  using old esp charges
  using old esp charges
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                        -0.006815555 (-.178942E+02  kjoule/mol)
- quantum energy adjusted               -0.006815555 (-.178942E+02  kjoule/mol)
- quantum energy internal                0.172043633 (0.451701E+03  kjoule/mol)
+ quantum energy                        -0.006815541 (-.178942E+02  kjoule/mol)
+ quantum energy adjusted               -0.006815541 (-.178942E+02  kjoule/mol)
+ quantum energy internal                0.172042348 (0.451697E+03  kjoule/mol)
  Bq-nuclear energy                      0.000000000 (0.000000E+00  kjoule/mol)
- Bq-electron energy                    -0.178859189 (-.469595E+03  kjoule/mol)
- classical energy                       0.979733184 (0.257229E+04  kjoule/mol)
- total qmmm energy                      0.972917629 (0.255440E+04  kjoule/mol)
+ Bq-electron energy                    -0.178857889 (-.469591E+03  kjoule/mol)
+ classical energy                       0.979728766 (0.257228E+04  kjoule/mol)
+ total qmmm energy                      0.972913225 (0.255438E+04  kjoule/mol)
 ------------------------------------------------------------------------
 
  Total number of active Bq charges                    28
  frozen_density,esp T T
          6
    
-  C             1.046372        1.628862       -0.097492        17
-  H             1.965594        1.040591       -0.275400        18
-  H             0.887419        2.200957       -1.033517        19
-  O             1.325493        2.455433        1.013642        20
-  H             0.550225        3.035628        1.149381        21
-  H_L           0.218268        0.916414        0.069675        15
+  C             1.046375        1.628862       -0.097487        17
+  H             1.965600        1.040587       -0.275392        18
+  H             0.887434        2.200950       -1.033524        19
+  O             1.325486        2.455437        1.013642        20
+  H             0.550214        3.035627        1.149374        21
+  H_L           0.218270        0.916414        0.069676        15
  using old esp charges
  using old esp charges
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                        -0.007090557 (-.186163E+02  kjoule/mol)
- quantum energy adjusted               -0.007090557 (-.186163E+02  kjoule/mol)
- quantum energy internal                0.171768632 (0.450979E+03  kjoule/mol)
+ quantum energy                        -0.007090555 (-.186163E+02  kjoule/mol)
+ quantum energy adjusted               -0.007090555 (-.186163E+02  kjoule/mol)
+ quantum energy internal                0.171767334 (0.450975E+03  kjoule/mol)
  Bq-nuclear energy                      0.000000000 (0.000000E+00  kjoule/mol)
- Bq-electron energy                    -0.178859189 (-.469595E+03  kjoule/mol)
- classical energy                       0.698465751 (0.183382E+04  kjoule/mol)
- total qmmm energy                      0.691375194 (0.181521E+04  kjoule/mol)
+ Bq-electron energy                    -0.178857889 (-.469591E+03  kjoule/mol)
+ classical energy                       0.698465777 (0.183382E+04  kjoule/mol)
+ total qmmm energy                      0.691375222 (0.181521E+04  kjoule/mol)
 ------------------------------------------------------------------------
 
 
-At iterate    1    f=  6.91375D-01    |proj g|=  1.64319D-02
+At iterate    1    f=  6.91375D-01    |proj g|=  1.64320D-02
 
 @ Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
 @ ---- ---------------- -------- -------- -------- -------- -------- --------
-@    1       0.69137519  6.9D-01  0.01643  0.00407  0.00790  0.02757     39.7
+@    1       0.69137522  6.9D-01  0.01643  0.00407  0.00791  0.02757     14.3
                                                                     
 
  Total number of active Bq charges                    28
  frozen_density,esp T T
          6
    
-  C             1.046372        1.628862       -0.097492        17
-  H             1.965594        1.040591       -0.275400        18
-  H             0.887419        2.200957       -1.033517        19
-  O             1.325493        2.455433        1.013642        20
-  H             0.550225        3.035628        1.149381        21
-  H_L           0.218268        0.916414        0.069675        15
+  C             1.046375        1.628862       -0.097487        17
+  H             1.965600        1.040587       -0.275392        18
+  H             0.887434        2.200950       -1.033524        19
+  O             1.325486        2.455437        1.013642        20
+  H             0.550214        3.035627        1.149374        21
+  H_L           0.218270        0.916414        0.069676        15
  using old esp charges
  using old esp charges
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                        -0.007088453 (-.186107E+02  kjoule/mol)
- quantum energy adjusted               -0.007088453 (-.186107E+02  kjoule/mol)
- quantum energy internal                0.171770736 (0.450984E+03  kjoule/mol)
+ quantum energy                        -0.007088450 (-.186107E+02  kjoule/mol)
+ quantum energy adjusted               -0.007088450 (-.186107E+02  kjoule/mol)
+ quantum energy internal                0.171769439 (0.450981E+03  kjoule/mol)
  Bq-nuclear energy                      0.000000000 (0.000000E+00  kjoule/mol)
- Bq-electron energy                    -0.178859189 (-.469595E+03  kjoule/mol)
- classical energy                       0.697230130 (0.183058E+04  kjoule/mol)
- total qmmm energy                      0.690141677 (0.181197E+04  kjoule/mol)
+ Bq-electron energy                    -0.178857889 (-.469591E+03  kjoule/mol)
+ classical energy                       0.697230123 (0.183058E+04  kjoule/mol)
+ total qmmm energy                      0.690141674 (0.181197E+04  kjoule/mol)
 ------------------------------------------------------------------------
 
 
@@ -3542,127 +3806,127 @@ At iterate    2    f=  6.90142D-01    |proj g|=  1.25686D-02
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    2       0.69014168 -1.2D-03  0.01257  0.00346  0.00515  0.02380     39.7
+@    2       0.69014167 -1.2D-03  0.01257  0.00346  0.00515  0.02380     14.4
                                                                     
 
  Total number of active Bq charges                    28
  frozen_density,esp T T
          6
    
-  C             1.046372        1.628862       -0.097492        17
-  H             1.965594        1.040591       -0.275400        18
-  H             0.887419        2.200957       -1.033517        19
-  O             1.325493        2.455433        1.013642        20
-  H             0.550225        3.035628        1.149381        21
-  H_L           0.218268        0.916414        0.069675        15
+  C             1.046375        1.628862       -0.097487        17
+  H             1.965600        1.040587       -0.275392        18
+  H             0.887434        2.200950       -1.033524        19
+  O             1.325486        2.455437        1.013642        20
+  H             0.550214        3.035627        1.149374        21
+  H_L           0.218270        0.916414        0.069676        15
  using old esp charges
  using old esp charges
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                        -0.007139970 (-.187460E+02  kjoule/mol)
- quantum energy adjusted               -0.007139970 (-.187460E+02  kjoule/mol)
- quantum energy internal                0.171719219 (0.450849E+03  kjoule/mol)
+ quantum energy                        -0.007139960 (-.187460E+02  kjoule/mol)
+ quantum energy adjusted               -0.007139960 (-.187460E+02  kjoule/mol)
+ quantum energy internal                0.171717929 (0.450845E+03  kjoule/mol)
  Bq-nuclear energy                      0.000000000 (0.000000E+00  kjoule/mol)
- Bq-electron energy                    -0.178859189 (-.469595E+03  kjoule/mol)
- classical energy                       0.692856036 (0.181909E+04  kjoule/mol)
- total qmmm energy                      0.685716066 (0.180035E+04  kjoule/mol)
+ Bq-electron energy                    -0.178857889 (-.469591E+03  kjoule/mol)
+ classical energy                       0.692855985 (0.181909E+04  kjoule/mol)
+ total qmmm energy                      0.685716025 (0.180035E+04  kjoule/mol)
 ------------------------------------------------------------------------
 
 
-At iterate    3    f=  6.85716D-01    |proj g|=  1.82109D-02
+At iterate    3    f=  6.85716D-01    |proj g|=  1.82110D-02
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    3       0.68571607 -4.4D-03  0.01821  0.00491  0.03885  0.18613     39.7
+@    3       0.68571603 -4.4D-03  0.01821  0.00491  0.03885  0.18612     14.5
                                                                     
 
  Total number of active Bq charges                    28
  frozen_density,esp T T
          6
    
-  C             1.046372        1.628862       -0.097492        17
-  H             1.965594        1.040591       -0.275400        18
-  H             0.887419        2.200957       -1.033517        19
-  O             1.325493        2.455433        1.013642        20
-  H             0.550225        3.035628        1.149381        21
-  H_L           0.218268        0.916414        0.069675        15
+  C             1.046375        1.628862       -0.097487        17
+  H             1.965600        1.040587       -0.275392        18
+  H             0.887434        2.200950       -1.033524        19
+  O             1.325486        2.455437        1.013642        20
+  H             0.550214        3.035627        1.149374        21
+  H_L           0.218270        0.916414        0.069676        15
  using old esp charges
  using old esp charges
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                        -0.007045586 (-.184982E+02  kjoule/mol)
- quantum energy adjusted               -0.007045586 (-.184982E+02  kjoule/mol)
- quantum energy internal                0.171813603 (0.451097E+03  kjoule/mol)
+ quantum energy                        -0.007045577 (-.184982E+02  kjoule/mol)
+ quantum energy adjusted               -0.007045577 (-.184982E+02  kjoule/mol)
+ quantum energy internal                0.171812312 (0.451093E+03  kjoule/mol)
  Bq-nuclear energy                      0.000000000 (0.000000E+00  kjoule/mol)
- Bq-electron energy                    -0.178859189 (-.469595E+03  kjoule/mol)
- classical energy                       0.693219282 (0.182005E+04  kjoule/mol)
- total qmmm energy                      0.686173696 (0.180155E+04  kjoule/mol)
+ Bq-electron energy                    -0.178857889 (-.469591E+03  kjoule/mol)
+ classical energy                       0.693219258 (0.182005E+04  kjoule/mol)
+ total qmmm energy                      0.686173681 (0.180155E+04  kjoule/mol)
 ------------------------------------------------------------------------
 
  Total number of active Bq charges                    28
  frozen_density,esp T T
          6
    
-  C             1.046372        1.628862       -0.097492        17
-  H             1.965594        1.040591       -0.275400        18
-  H             0.887419        2.200957       -1.033517        19
-  O             1.325493        2.455433        1.013642        20
-  H             0.550225        3.035628        1.149381        21
-  H_L           0.218268        0.916414        0.069675        15
+  C             1.046375        1.628862       -0.097487        17
+  H             1.965600        1.040587       -0.275392        18
+  H             0.887434        2.200950       -1.033524        19
+  O             1.325486        2.455437        1.013642        20
+  H             0.550214        3.035627        1.149374        21
+  H_L           0.218270        0.916414        0.069676        15
  using old esp charges
  using old esp charges
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                        -0.007097982 (-.186358E+02  kjoule/mol)
- quantum energy adjusted               -0.007097982 (-.186358E+02  kjoule/mol)
- quantum energy internal                0.171761207 (0.450959E+03  kjoule/mol)
+ quantum energy                        -0.007097973 (-.186357E+02  kjoule/mol)
+ quantum energy adjusted               -0.007097973 (-.186357E+02  kjoule/mol)
+ quantum energy internal                0.171759916 (0.450956E+03  kjoule/mol)
  Bq-nuclear energy                      0.000000000 (0.000000E+00  kjoule/mol)
- Bq-electron energy                    -0.178859189 (-.469595E+03  kjoule/mol)
- classical energy                       0.691395801 (0.181526E+04  kjoule/mol)
- total qmmm energy                      0.684297819 (0.179662E+04  kjoule/mol)
+ Bq-electron energy                    -0.178857889 (-.469591E+03  kjoule/mol)
+ classical energy                       0.691395753 (0.181526E+04  kjoule/mol)
+ total qmmm energy                      0.684297781 (0.179662E+04  kjoule/mol)
 ------------------------------------------------------------------------
 
 
-At iterate    4    f=  6.84298D-01    |proj g|=  1.71809D-02
+At iterate    4    f=  6.84298D-01    |proj g|=  1.71811D-02
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    4       0.68429782 -1.4D-03  0.01718  0.00433  0.01398  0.05836     39.7
+@    4       0.68429778 -1.4D-03  0.01718  0.00433  0.01398  0.05836     14.7
                                                                     
 
  Total number of active Bq charges                    28
  frozen_density,esp T T
          6
    
-  C             1.046372        1.628862       -0.097492        17
-  H             1.965594        1.040591       -0.275400        18
-  H             0.887419        2.200957       -1.033517        19
-  O             1.325493        2.455433        1.013642        20
-  H             0.550225        3.035628        1.149381        21
-  H_L           0.218268        0.916414        0.069675        15
+  C             1.046375        1.628862       -0.097487        17
+  H             1.965600        1.040587       -0.275392        18
+  H             0.887434        2.200950       -1.033524        19
+  O             1.325486        2.455437        1.013642        20
+  H             0.550214        3.035627        1.149374        21
+  H_L           0.218270        0.916414        0.069676        15
  using old esp charges
  using old esp charges
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                        -0.007117557 (-.186871E+02  kjoule/mol)
- quantum energy adjusted               -0.007117557 (-.186871E+02  kjoule/mol)
- quantum energy internal                0.171741632 (0.450908E+03  kjoule/mol)
+ quantum energy                        -0.007117548 (-.186871E+02  kjoule/mol)
+ quantum energy adjusted               -0.007117548 (-.186871E+02  kjoule/mol)
+ quantum energy internal                0.171740340 (0.450904E+03  kjoule/mol)
  Bq-nuclear energy                      0.000000000 (0.000000E+00  kjoule/mol)
- Bq-electron energy                    -0.178859189 (-.469595E+03  kjoule/mol)
- classical energy                       0.690285514 (0.181234E+04  kjoule/mol)
- total qmmm energy                      0.683167957 (0.179366E+04  kjoule/mol)
+ Bq-electron energy                    -0.178857889 (-.469591E+03  kjoule/mol)
+ classical energy                       0.690285471 (0.181234E+04  kjoule/mol)
+ total qmmm energy                      0.683167922 (0.179366E+04  kjoule/mol)
 ------------------------------------------------------------------------
 
 
-At iterate    5    f=  6.83168D-01    |proj g|=  9.51755D-03
+At iterate    5    f=  6.83168D-01    |proj g|=  9.51750D-03
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    5       0.68316796 -1.1D-03  0.00952  0.00337  0.00702  0.02240     39.7
+@    5       0.68316792 -1.1D-03  0.00952  0.00337  0.00702  0.02240     14.8
                                                                     
 
 @
@@ -3676,213 +3940,224 @@ At iterate    5    f=  6.83168D-01    |proj g|=  9.51755D-03
  frozen_density,esp T T
          6
    
-  C             1.046372        1.628862       -0.097492        17
-  H             1.965594        1.040591       -0.275400        18
-  H             0.887419        2.200957       -1.033517        19
-  O             1.325493        2.455433        1.013642        20
-  H             0.550225        3.035628        1.149381        21
-  H_L           0.218268        0.916414        0.069675        15
+  C             1.046375        1.628862       -0.097487        17
+  H             1.965600        1.040587       -0.275392        18
+  H             0.887434        2.200950       -1.033524        19
+  O             1.325486        2.455437        1.013642        20
+  H             0.550214        3.035627        1.149374        21
+  H_L           0.218270        0.916414        0.069676        15
  using old esp charges
  using old esp charges
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                         0.002845874 (0.747184E+01  kjoule/mol)
- quantum energy adjusted                0.002845874 (0.747184E+01  kjoule/mol)
- quantum energy internal                0.181705063 (0.477067E+03  kjoule/mol)
+ quantum energy                         0.002845898 (0.747191E+01  kjoule/mol)
+ quantum energy adjusted                0.002845898 (0.747191E+01  kjoule/mol)
+ quantum energy internal                0.181703787 (0.477063E+03  kjoule/mol)
  Bq-nuclear energy                      0.000000000 (0.000000E+00  kjoule/mol)
- Bq-electron energy                    -0.178859189 (-.469595E+03  kjoule/mol)
- classical energy                       0.690090483 (0.181183E+04  kjoule/mol)
- total qmmm energy                      0.692936357 (0.181930E+04  kjoule/mol)
+ Bq-electron energy                    -0.178857889 (-.469591E+03  kjoule/mol)
+ classical energy                       0.690090441 (0.181183E+04  kjoule/mol)
+ total qmmm energy                      0.692936339 (0.181930E+04  kjoule/mol)
 ------------------------------------------------------------------------
 
  Total number of active Bq charges                    12
  frozen_density,esp T T
          6
    
-  C             1.046372        1.628862       -0.097492        17
-  H             1.965594        1.040591       -0.275400        18
-  H             0.887419        2.200957       -1.033517        19
-  O             1.325493        2.455433        1.013642        20
-  H             0.550225        3.035628        1.149381        21
-  H_L           0.218268        0.916414        0.069675        15
+  C             1.046375        1.628862       -0.097487        17
+  H             1.965600        1.040587       -0.275392        18
+  H             0.887434        2.200950       -1.033524        19
+  O             1.325486        2.455437        1.013642        20
+  H             0.550214        3.035627        1.149374        21
+  H_L           0.218270        0.916414        0.069676        15
  using old esp charges
  using old esp charges
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                         0.002859489 (0.750759E+01  kjoule/mol)
- quantum energy adjusted                0.002859489 (0.750759E+01  kjoule/mol)
- quantum energy internal                0.181718677 (0.477102E+03  kjoule/mol)
+ quantum energy                         0.002859512 (0.750765E+01  kjoule/mol)
+ quantum energy adjusted                0.002859512 (0.750765E+01  kjoule/mol)
+ quantum energy internal                0.181717401 (0.477099E+03  kjoule/mol)
  Bq-nuclear energy                      0.000000000 (0.000000E+00  kjoule/mol)
- Bq-electron energy                    -0.178859189 (-.469595E+03  kjoule/mol)
- classical energy                       0.689599699 (0.181054E+04  kjoule/mol)
- total qmmm energy                      0.692459188 (0.181805E+04  kjoule/mol)
+ Bq-electron energy                    -0.178857889 (-.469591E+03  kjoule/mol)
+ classical energy                       0.689599639 (0.181054E+04  kjoule/mol)
+ total qmmm energy                      0.692459151 (0.181805E+04  kjoule/mol)
 ------------------------------------------------------------------------
 
-@    1       0.69245919 -4.8D-04  0.00000  0.01863  0.03522
+@    1       0.69245915 -4.8D-04  0.00000  0.01863  0.03522
  Total number of active Bq charges                    12
  frozen_density,esp T T
          6
    
-  C             1.046372        1.628862       -0.097492        17
-  H             1.965594        1.040591       -0.275400        18
-  H             0.887419        2.200957       -1.033517        19
-  O             1.325493        2.455433        1.013642        20
-  H             0.550225        3.035628        1.149381        21
-  H_L           0.218268        0.916414        0.069675        15
+  C             1.046375        1.628862       -0.097487        17
+  H             1.965600        1.040587       -0.275392        18
+  H             0.887434        2.200950       -1.033524        19
+  O             1.325486        2.455437        1.013642        20
+  H             0.550214        3.035627        1.149374        21
+  H_L           0.218270        0.916414        0.069676        15
  using old esp charges
  using old esp charges
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                         0.002869519 (0.753392E+01  kjoule/mol)
- quantum energy adjusted                0.002869519 (0.753392E+01  kjoule/mol)
- quantum energy internal                0.181728708 (0.477129E+03  kjoule/mol)
+ quantum energy                         0.002869541 (0.753398E+01  kjoule/mol)
+ quantum energy adjusted                0.002869541 (0.753398E+01  kjoule/mol)
+ quantum energy internal                0.181727430 (0.477125E+03  kjoule/mol)
  Bq-nuclear energy                      0.000000000 (0.000000E+00  kjoule/mol)
- Bq-electron energy                    -0.178859189 (-.469595E+03  kjoule/mol)
- classical energy                       0.689084986 (0.180919E+04  kjoule/mol)
- total qmmm energy                      0.691954505 (0.181673E+04  kjoule/mol)
+ Bq-electron energy                    -0.178857889 (-.469591E+03  kjoule/mol)
+ classical energy                       0.689084918 (0.180919E+04  kjoule/mol)
+ total qmmm energy                      0.691954459 (0.181673E+04  kjoule/mol)
 ------------------------------------------------------------------------
 
-@    2       0.69195450 -5.0D-04  0.00000  0.01865  0.04046
+@    2       0.69195446 -5.0D-04  0.00000  0.01865  0.04046
  Total number of active Bq charges                    12
  frozen_density,esp T T
          6
    
-  C             1.046372        1.628862       -0.097492        17
-  H             1.965594        1.040591       -0.275400        18
-  H             0.887419        2.200957       -1.033517        19
-  O             1.325493        2.455433        1.013642        20
-  H             0.550225        3.035628        1.149381        21
-  H_L           0.218268        0.916414        0.069675        15
+  C             1.046375        1.628862       -0.097487        17
+  H             1.965600        1.040587       -0.275392        18
+  H             0.887434        2.200950       -1.033524        19
+  O             1.325486        2.455437        1.013642        20
+  H             0.550214        3.035627        1.149374        21
+  H_L           0.218270        0.916414        0.069676        15
  using old esp charges
  using old esp charges
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                         0.002873785 (0.754512E+01  kjoule/mol)
- quantum energy adjusted                0.002873785 (0.754512E+01  kjoule/mol)
- quantum energy internal                0.181732973 (0.477140E+03  kjoule/mol)
+ quantum energy                         0.002873805 (0.754517E+01  kjoule/mol)
+ quantum energy adjusted                0.002873805 (0.754517E+01  kjoule/mol)
+ quantum energy internal                0.181731694 (0.477137E+03  kjoule/mol)
  Bq-nuclear energy                      0.000000000 (0.000000E+00  kjoule/mol)
- Bq-electron energy                    -0.178859189 (-.469595E+03  kjoule/mol)
- classical energy                       0.688557583 (0.180781E+04  kjoule/mol)
- total qmmm energy                      0.691431367 (0.181535E+04  kjoule/mol)
+ Bq-electron energy                    -0.178857889 (-.469591E+03  kjoule/mol)
+ classical energy                       0.688557517 (0.180781E+04  kjoule/mol)
+ total qmmm energy                      0.691431322 (0.181535E+04  kjoule/mol)
 ------------------------------------------------------------------------
 
-@    3       0.69143137 -5.2D-04  0.00000  0.01868  0.04610
+@    3       0.69143132 -5.2D-04  0.00000  0.01868  0.04610
  Total number of active Bq charges                    12
  frozen_density,esp T T
          6
    
-  C             1.046372        1.628862       -0.097492        17
-  H             1.965594        1.040591       -0.275400        18
-  H             0.887419        2.200957       -1.033517        19
-  O             1.325493        2.455433        1.013642        20
-  H             0.550225        3.035628        1.149381        21
-  H_L           0.218268        0.916414        0.069675        15
+  C             1.046375        1.628862       -0.097487        17
+  H             1.965600        1.040587       -0.275392        18
+  H             0.887434        2.200950       -1.033524        19
+  O             1.325486        2.455437        1.013642        20
+  H             0.550214        3.035627        1.149374        21
+  H_L           0.218270        0.916414        0.069676        15
  using old esp charges
  using old esp charges
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                         0.002869661 (0.753429E+01  kjoule/mol)
- quantum energy adjusted                0.002869661 (0.753429E+01  kjoule/mol)
- quantum energy internal                0.181728850 (0.477129E+03  kjoule/mol)
+ quantum energy                         0.002869678 (0.753434E+01  kjoule/mol)
+ quantum energy adjusted                0.002869678 (0.753434E+01  kjoule/mol)
+ quantum energy internal                0.181727567 (0.477126E+03  kjoule/mol)
  Bq-nuclear energy                      0.000000000 (0.000000E+00  kjoule/mol)
- Bq-electron energy                    -0.178859189 (-.469595E+03  kjoule/mol)
- classical energy                       0.688031633 (0.180643E+04  kjoule/mol)
- total qmmm energy                      0.690901294 (0.181396E+04  kjoule/mol)
+ Bq-electron energy                    -0.178857889 (-.469591E+03  kjoule/mol)
+ classical energy                       0.688031582 (0.180643E+04  kjoule/mol)
+ total qmmm energy                      0.690901261 (0.181396E+04  kjoule/mol)
 ------------------------------------------------------------------------
 
-@    4       0.69090129 -5.3D-04  0.00000  0.01871  0.05203
+@    4       0.69090126 -5.3D-04  0.00000  0.01871  0.05203
  Total number of active Bq charges                    12
  frozen_density,esp T T
          6
    
-  C             1.046372        1.628862       -0.097492        17
-  H             1.965594        1.040591       -0.275400        18
-  H             0.887419        2.200957       -1.033517        19
-  O             1.325493        2.455433        1.013642        20
-  H             0.550225        3.035628        1.149381        21
-  H_L           0.218268        0.916414        0.069675        15
+  C             1.046375        1.628862       -0.097487        17
+  H             1.965600        1.040587       -0.275392        18
+  H             0.887434        2.200950       -1.033524        19
+  O             1.325486        2.455437        1.013642        20
+  H             0.550214        3.035627        1.149374        21
+  H_L           0.218270        0.916414        0.069676        15
  using old esp charges
  using old esp charges
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                         0.002854206 (0.749372E+01  kjoule/mol)
- quantum energy adjusted                0.002854206 (0.749372E+01  kjoule/mol)
- quantum energy internal                0.181713395 (0.477089E+03  kjoule/mol)
+ quantum energy                         0.002854222 (0.749376E+01  kjoule/mol)
+ quantum energy adjusted                0.002854222 (0.749376E+01  kjoule/mol)
+ quantum energy internal                0.181712111 (0.477085E+03  kjoule/mol)
  Bq-nuclear energy                      0.000000000 (0.000000E+00  kjoule/mol)
- Bq-electron energy                    -0.178859189 (-.469595E+03  kjoule/mol)
- classical energy                       0.687523188 (0.180509E+04  kjoule/mol)
- total qmmm energy                      0.690377393 (0.181259E+04  kjoule/mol)
+ Bq-electron energy                    -0.178857889 (-.469591E+03  kjoule/mol)
+ classical energy                       0.687523123 (0.180509E+04  kjoule/mol)
+ total qmmm energy                      0.690377345 (0.181259E+04  kjoule/mol)
 ------------------------------------------------------------------------
 
-@    5       0.69037739 -5.2D-04  0.00000  0.01874  0.05807
+@    5       0.69037735 -5.2D-04  0.00000  0.01874  0.05807
  Total number of active Bq charges                    41
  frozen_density,esp T T
  disabling frozen_density,esp due to active qm atoms
          6
    
-  C             1.046372        1.628862       -0.097492        17
-  H             1.965594        1.040591       -0.275400        18
-  H             0.887419        2.200957       -1.033517        19
-  O             1.325493        2.455433        1.013642        20
-  H             0.550225        3.035628        1.149381        21
-  H_L           0.218268        0.916414        0.069675        15
+  C             1.046375        1.628862       -0.097487        17
+  H             1.965600        1.040587       -0.275392        18
+  H             0.887434        2.200950       -1.033524        19
+  O             1.325486        2.455437        1.013642        20
+  H             0.550214        3.035627        1.149374        21
+  H_L           0.218270        0.916414        0.069676        15
 
                                  NWChem DFT Module
                                  -----------------
 
 
 
- Nuclear repulsion energy =   40.175141939791700     
- Bq nuclear interaction energy =  0.19402752015727015     
+ Nuclear repulsion energy =   40.175165213639154     
+ Bq nuclear interaction energy =  0.19402829624468837     
   Caching 1-el integrals 
- Nuclear repulsion energy =   40.175141939791700     
- Bq nuclear interaction energy =  0.19402752015727015     
- Nuclear repulsion energy =   40.175141939791700     
- Bq nuclear interaction energy =  0.19402752015727015     
-   Time after variat. SCF:     39.8
-   Time prior to 1st pass:     39.8
- Nuclear repulsion energy =   40.175141939791700     
- Bq nuclear interaction energy =  0.19402752015727015     
- Nuclear repulsion energy =   40.175141939791700     
- Bq nuclear interaction energy =  0.19402752015727015     
- Nuclear repulsion energy =   40.175141939791700     
- Bq nuclear interaction energy =  0.19402752015727015     
- Nuclear repulsion energy =   40.175141939791700     
- Bq nuclear interaction energy =  0.19402752015727015     
- Nuclear repulsion energy =   40.175141939791700     
- Bq nuclear interaction energy =  0.19402752015727015     
+ Nuclear repulsion energy =   40.175165213639154     
+ Bq nuclear interaction energy =  0.19402829624468837     
+ Nuclear repulsion energy =   40.175165213639154     
+ Bq nuclear interaction energy =  0.19402829624468837     
+   Time after variat. SCF:     15.2
+   Time prior to 1st pass:     15.2
+ Nuclear repulsion energy =   40.175165213639154     
+ Bq nuclear interaction energy =  0.19402829624468837     
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                  18
+          Stack Space remaining (MW):       40.76            40755596
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -114.7892211099 -1.55D+02  3.74D-04  1.92D-05    15.2
+ Nuclear repulsion energy =   40.175165213639154     
+ Bq nuclear interaction energy =  0.19402829624468837     
+ d= 0,ls=0.0,diis     2   -114.7892256989 -4.59D-06  5.25D-05  2.79D-06    15.3
+ Nuclear repulsion energy =   40.175165213639154     
+ Bq nuclear interaction energy =  0.19402829624468837     
+ d= 0,ls=0.0,diis     3   -114.7892260426 -3.44D-07  1.65D-05  5.22D-07    15.3
+ Nuclear repulsion energy =   40.175165213639154     
+ Bq nuclear interaction energy =  0.19402829624468837     
+ d= 0,ls=0.0,diis     4   -114.7892260950 -5.24D-08  5.80D-06  1.01D-07    15.3
+ Nuclear repulsion energy =   40.175165213639154     
+ Bq nuclear interaction energy =  0.19402829624468837     
 
 
-         Total DFT energy =     -114.789226085794
-      One electron energy =     -236.941626001981
-           Coulomb energy =       96.294496081969
-    Exchange-Corr. energy =      -14.511265625730
- Nuclear repulsion energy =       40.369169459949
+         Total DFT energy =     -114.789226095019
+      One electron energy =     -236.941670225390
+           Coulomb energy =       96.294514937704
+    Exchange-Corr. energy =      -14.511264317217
+ Nuclear repulsion energy =       40.369193509884
 
- Numeric. integr. density =       17.999997174725
+ Numeric. integr. density =       17.999997174203
 
-     Total iterative time =      0.9s
+     Total iterative time =      0.2s
 
 
- Nuclear repulsion energy =   40.175141939791700     
- Bq nuclear interaction energy =  0.19402752015727015     
- Bq nuclear interaction energy =  0.19402752015727015     
+ Nuclear repulsion energy =   40.175165213639154     
+ Bq nuclear interaction energy =  0.19402829624468837     
+ Bq nuclear interaction energy =  0.19402829624468837     
 @------------------------------------------------------------------------
 @ QM/MM Energy
 @------------------------------------------------------------------------
-@ quantum energy                     -114.789226086 (-.301379E+06  kjoule/mol)
-@ quantum energy adjusted            -114.789226086 (-.301379E+06  kjoule/mol)
-@ quantum energy internal            -114.772884550 (-.301336E+06  kjoule/mol)
-@ Bq-nuclear energy                     0.194027520 (0.509419E+03  kjoule/mol)
-@ Bq-electron energy                   -0.210369056 (-.552324E+03  kjoule/mol)
-@ classical energy                      0.687523188 (0.180509E+04  kjoule/mol)
-@ total qmmm energy                  -114.101702898 (-.299574E+06  kjoule/mol)
+@ quantum energy                     -114.789226095 (-.301379E+06  kjoule/mol)
+@ quantum energy adjusted            -114.789226095 (-.301379E+06  kjoule/mol)
+@ quantum energy internal            -114.772884557 (-.301336E+06  kjoule/mol)
+@ Bq-nuclear energy                     0.194028296 (0.509421E+03  kjoule/mol)
+@ Bq-electron energy                   -0.210369834 (-.552326E+03  kjoule/mol)
+@ classical energy                      0.687523123 (0.180509E+04  kjoule/mol)
+@ total qmmm energy                  -114.101702972 (-.299574E+06  kjoule/mol)
 @------------------------------------------------------------------------
 
 @ ncycle =  3
@@ -3892,12 +4167,12 @@ At iterate    5    f=  6.83168D-01    |proj g|=  9.51755D-03
 @
          6
    
-  C             1.046372        1.628862       -0.097492        17
-  H             1.965594        1.040591       -0.275400        18
-  H             0.887419        2.200957       -1.033517        19
-  O             1.325493        2.455433        1.013642        20
-  H             0.550225        3.035628        1.149381        21
-  C            -0.121617        0.623999        0.138287        15
+  C             1.046375        1.628862       -0.097487        17
+  H             1.965600        1.040587       -0.275392        18
+  H             0.887434        2.200950       -1.033524        19
+  O             1.325486        2.455437        1.013642        20
+  H             0.550214        3.035627        1.149374        21
+  C            -0.121615        0.623999        0.138286        15
 
 
                            NWChem Geometry Optimization
@@ -3942,12 +4217,12 @@ At iterate    5    f=  6.83168D-01    |proj g|=  9.51755D-03
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 C                    6.0000     1.04637162     1.62886163    -0.09749189
-    2 H                    1.0000     1.96559369     1.04059092    -0.27539974
-    3 H                    1.0000     0.88741904     2.20095663    -1.03351664
-    4 O                    8.0000     1.32549252     2.45543280     1.01364225
-    5 H                    1.0000     0.55022528     3.03562763     1.14938122
-    6 C                   -0.0249    -0.12161725     0.62399929     0.13828702
+    1 C                    6.0000     1.04637504     1.62886204    -0.09748718
+    2 H                    1.0000     1.96559996     1.04058700    -0.27539229
+    3 H                    1.0000     0.88743433     2.20094981    -1.03352354
+    4 O                    8.0000     1.32548617     2.45543685     1.01364184
+    5 H                    1.0000     0.55021421     3.03562708     1.14937380
+    6 C                   -0.0249    -0.12161495     0.62399927     0.13828594
 
       Atomic Mass 
       ----------- 
@@ -3957,77 +4232,52 @@ At iterate    5    f=  6.83168D-01    |proj g|=  9.51755D-03
       O                 15.994910
 
 
- Effective nuclear repulsion energy (a.u.)      34.3859039516
+ Effective nuclear repulsion energy (a.u.)      34.3859259744
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    38.3395849821    67.4221535699    13.9106663846
+    38.3395475809    67.4221982090    13.9107005875
 
  Total number of active Bq charges                     1
  frozen_density,esp T T
  disabling frozen_density,esp due to active qm atoms
          6
    
-  C             1.046372        1.628862       -0.097492        17
-  H             1.965594        1.040591       -0.275400        18
-  H             0.887419        2.200957       -1.033517        19
-  O             1.325493        2.455433        1.013642        20
-  H             0.550225        3.035628        1.149381        21
-  H_L           0.218268        0.916414        0.069675        15
+  C             1.046375        1.628862       -0.097487        17
+  H             1.965600        1.040587       -0.275392        18
+  H             0.887434        2.200950       -1.033524        19
+  O             1.325486        2.455437        1.013642        20
+  H             0.550214        3.035627        1.149374        21
+  H_L           0.218270        0.916414        0.069676        15
 
                                  NWChem DFT Module
                                  -----------------
 
 
 
- Nuclear repulsion energy =   40.175141939791708     
- Bq nuclear interaction energy =  0.19402752015727015     
-  Caching 1-el integrals 
- Nuclear repulsion energy =   40.175141939791708     
- Bq nuclear interaction energy =  0.19402752015727015     
- Nuclear repulsion energy =   40.175141939791708     
- Bq nuclear interaction energy =  0.19402752015727015     
-   Time after variat. SCF:     40.8
-   Time prior to 1st pass:     40.8
-mpirun: Forwarding signal 20 to job
-mpirun: Forwarding signal 18 to job
- Nuclear repulsion energy =   40.175141939791708     
- Bq nuclear interaction energy =  0.19402752015727015     
- Nuclear repulsion energy =   40.175141939791708     
- Bq nuclear interaction energy =  0.19402752015727015     
- Nuclear repulsion energy =   40.175141939791708     
- Bq nuclear interaction energy =  0.19402752015727015     
+ Nuclear repulsion energy =   40.175165213639154     
+ Bq nuclear interaction energy =  0.19402829624468837     
 
+  The DFT is already converged 
 
-         Total DFT energy =     -114.789226097957
-      One electron energy =     -236.942415108878
-           Coulomb energy =       96.295365828046
-    Exchange-Corr. energy =      -14.511346277074
- Nuclear repulsion energy =       40.369169459949
+         Total DFT energy =   -114.789226095019
 
- Numeric. integr. density =       17.999997174752
-
-     Total iterative time =     12.6s
-
-
- Nuclear repulsion energy =   40.175141939791708     
- Bq nuclear interaction energy =  0.19402752015727015     
 
 
                          DFT ENERGY GRADIENTS
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C       1.977356   3.078102  -0.184233   -0.015070  -0.008086   0.002097
-   2 H       3.714433   1.966432  -0.520430    0.002806   0.002645   0.000910
-   3 H       1.676979   4.159205  -1.953063    0.001016  -0.001138   0.000585
-   4 O       2.504818   4.640095   1.915506    0.004869   0.005413  -0.002430
-   5 H       1.039775   5.736504   2.172016   -0.000604   0.000207   0.000518
-   6 H_L     0.412466   1.731772   0.131667    0.021848   0.018686  -0.010299
+   1 C       1.977362   3.078103  -0.184224   -0.015072  -0.008083   0.002104
+   2 H       3.714445   1.966424  -0.520416    0.002809   0.002644   0.000908
+   3 H       1.677008   4.159192  -1.953076    0.001017  -0.001137   0.000582
+   4 O       2.504806   4.640103   1.915505    0.004867   0.005412  -0.002432
+   5 H       1.039754   5.736503   2.172002   -0.000603   0.000206   0.000518
+   6 H_L     0.412471   1.731772   0.131668    0.021848   0.018686  -0.010299
 
- Bq nuclear interaction energy =  0.19402752015727015     
+ Bq nuclear interaction energy =  0.19402829624468837     
               Calculating forces on classical charges
               ---------------------------------------
  Total number of charges                    1
@@ -4040,19 +4290,19 @@ mpirun: Forwarding signal 18 to job
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                      -114.789226098 (-.301379E+06  kjoule/mol)
- quantum energy adjusted             -114.789226098 (-.301379E+06  kjoule/mol)
- quantum energy internal             -114.772884110 (-.301336E+06  kjoule/mol)
- Bq-nuclear energy                      0.194027520 (0.509419E+03  kjoule/mol)
- Bq-electron energy                    -0.210369508 (-.552325E+03  kjoule/mol)
- classical energy                       0.687523188 (0.180509E+04  kjoule/mol)
- total qmmm energy                   -114.101702910 (-.299574E+06  kjoule/mol)
+ quantum energy                      -114.789226095 (-.301379E+06  kjoule/mol)
+ quantum energy adjusted             -114.789226095 (-.301379E+06  kjoule/mol)
+ quantum energy internal             -114.772884557 (-.301336E+06  kjoule/mol)
+ Bq-nuclear energy                      0.194028296 (0.509421E+03  kjoule/mol)
+ Bq-electron energy                    -0.210369834 (-.552326E+03  kjoule/mol)
+ classical energy                       0.687523123 (0.180509E+04  kjoule/mol)
+ total qmmm energy                   -114.101702972 (-.299574E+06  kjoule/mol)
 ------------------------------------------------------------------------
 
 
 @ Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
 @ ---- ---------------- -------- -------- -------- -------- -------- --------
-@    0    -114.10170291  0.0D+00  0.04459  0.01117  0.00000  0.00000     54.2
+@    0    -114.10170297  0.0D+00  0.04459  0.01117  0.00000  0.00000     15.8
                                                                     
 
  Restricting large step in mode    1 eval= 4.5D-03 step= 5.4D-01 new= 3.0D-01
@@ -4061,67 +4311,80 @@ mpirun: Forwarding signal 18 to job
  disabling frozen_density,esp due to active qm atoms
          6
    
-  C             1.086110        1.644380       -0.075863        17
-  H             1.986297        1.039044       -0.301627        18
-  H             0.907561        2.264147       -0.992763        19
-  O             1.409919        2.433634        1.051850        20
-  H             0.665334        3.059198        1.166935        21
-  H_L           0.243439        0.949501        0.077690        15
+  C             1.086104        1.644382       -0.075864        17
+  H             1.986291        1.039057       -0.301627        18
+  H             0.907542        2.264157       -0.992755        19
+  O             1.409910        2.433639        1.051847        20
+  H             0.665321        3.059195        1.166938        21
+  H_L           0.243437        0.949500        0.077690        15
 
                                  NWChem DFT Module
                                  -----------------
 
 
 
- Nuclear repulsion energy =   40.114463387137974     
- Bq nuclear interaction energy =  0.19891243772104639     
+ Nuclear repulsion energy =   40.114518034081044     
+ Bq nuclear interaction energy =  0.19891463104520360     
   Caching 1-el integrals 
- Nuclear repulsion energy =   40.114463387137974     
- Bq nuclear interaction energy =  0.19891243772104639     
- Nuclear repulsion energy =   40.114463387137974     
- Bq nuclear interaction energy =  0.19891243772104639     
-   Time after variat. SCF:     54.2
-   Time prior to 1st pass:     54.2
- Nuclear repulsion energy =   40.114463387137974     
- Bq nuclear interaction energy =  0.19891243772104639     
- Nuclear repulsion energy =   40.114463387137974     
- Bq nuclear interaction energy =  0.19891243772104639     
- Nuclear repulsion energy =   40.114463387137974     
- Bq nuclear interaction energy =  0.19891243772104639     
- Nuclear repulsion energy =   40.114463387137974     
- Bq nuclear interaction energy =  0.19891243772104639     
- Nuclear repulsion energy =   40.114463387137974     
- Bq nuclear interaction energy =  0.19891243772104639     
- Nuclear repulsion energy =   40.114463387137974     
- Bq nuclear interaction energy =  0.19891243772104639     
- Nuclear repulsion energy =   40.114463387137974     
- Bq nuclear interaction energy =  0.19891243772104639     
+ Nuclear repulsion energy =   40.114518034081044     
+ Bq nuclear interaction energy =  0.19891463104520360     
+ Nuclear repulsion energy =   40.114518034081044     
+ Bq nuclear interaction energy =  0.19891463104520360     
+   Time after variat. SCF:     15.9
+   Time prior to 1st pass:     15.9
+ Nuclear repulsion energy =   40.114518034081044     
+ Bq nuclear interaction energy =  0.19891463104520360     
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                  88
+          Stack Space remaining (MW):       40.76            40755596
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -114.7883353781 -1.55D+02  2.60D-03  5.93D-03    15.9
+ Nuclear repulsion energy =   40.114518034081044     
+ Bq nuclear interaction energy =  0.19891463104520360     
+ d= 0,ls=0.0,diis     2   -114.7897092525 -1.37D-03  4.58D-04  1.34D-04    16.0
+ Nuclear repulsion energy =   40.114518034081044     
+ Bq nuclear interaction energy =  0.19891463104520360     
+ d= 0,ls=0.0,diis     3   -114.7897072184  2.03D-06  2.51D-04  1.75D-04    16.0
+ Nuclear repulsion energy =   40.114518034081044     
+ Bq nuclear interaction energy =  0.19891463104520360     
+ d= 0,ls=0.0,diis     4   -114.7897270535 -1.98D-05  5.10D-05  6.11D-06    16.0
+ Nuclear repulsion energy =   40.114518034081044     
+ Bq nuclear interaction energy =  0.19891463104520360     
+ d= 0,ls=0.0,diis     5   -114.7897276296 -5.76D-07  1.41D-05  7.72D-07    16.1
+ Nuclear repulsion energy =   40.114518034081044     
+ Bq nuclear interaction energy =  0.19891463104520360     
+ d= 0,ls=0.0,diis     6   -114.7897276969 -6.73D-08  3.74D-06  6.54D-08    16.1
+ Nuclear repulsion energy =   40.114518034081044     
+ Bq nuclear interaction energy =  0.19891463104520360     
 
 
-         Total DFT energy =     -114.789727757407
-      One electron energy =     -236.828591234441
-           Coulomb energy =       96.231618817419
-    Exchange-Corr. energy =      -14.506131165244
- Nuclear repulsion energy =       40.313375824859
+         Total DFT energy =     -114.789727696879
+      One electron energy =     -236.828699200930
+           Coulomb energy =       96.231674167165
+    Exchange-Corr. energy =      -14.506135328241
+ Nuclear repulsion energy =       40.313432665126
 
- Numeric. integr. density =       17.999999534444
+ Numeric. integr. density =       17.999999535340
 
-     Total iterative time =      1.3s
+     Total iterative time =      0.2s
 
 
- Nuclear repulsion energy =   40.114463387137974     
- Bq nuclear interaction energy =  0.19891243772104639     
- Bq nuclear interaction energy =  0.19891243772104639     
+ Nuclear repulsion energy =   40.114518034081044     
+ Bq nuclear interaction energy =  0.19891463104520360     
+ Bq nuclear interaction energy =  0.19891463104520360     
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                      -114.789727757 (-.301380E+06  kjoule/mol)
- quantum energy adjusted             -114.789727757 (-.301380E+06  kjoule/mol)
- quantum energy internal             -114.772760298 (-.301336E+06  kjoule/mol)
- Bq-nuclear energy                      0.198912438 (0.522245E+03  kjoule/mol)
- Bq-electron energy                    -0.215879897 (-.566793E+03  kjoule/mol)
- classical energy                       0.685739912 (0.180041E+04  kjoule/mol)
- total qmmm energy                   -114.103987846 (-.299580E+06  kjoule/mol)
+ quantum energy                      -114.789727697 (-.301380E+06  kjoule/mol)
+ quantum energy adjusted             -114.789727697 (-.301380E+06  kjoule/mol)
+ quantum energy internal             -114.772760410 (-.301336E+06  kjoule/mol)
+ Bq-nuclear energy                      0.198914631 (0.522250E+03  kjoule/mol)
+ Bq-electron energy                    -0.215881918 (-.566798E+03  kjoule/mol)
+ classical energy                       0.685739816 (0.180041E+04  kjoule/mol)
+ total qmmm energy                   -114.103987881 (-.299580E+06  kjoule/mol)
 ------------------------------------------------------------------------
 
  Line search: 
@@ -4140,12 +4403,12 @@ mpirun: Forwarding signal 18 to job
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 C                    6.0000     1.09386228     1.64740738    -0.07164357
-    2 H                    1.0000     1.99033629     1.03874238    -0.30674324
-    3 H                    1.0000     0.91149002     2.27647537    -0.98481253
-    4 O                    8.0000     1.42639046     2.42938174     1.05930447
-    5 H                    1.0000     0.68779125     3.06379599     1.17035978
-    6 C                   -0.0249    -0.09868039     0.67215919     0.14118684
+    1 C                    6.0000     1.09385853     1.64741115    -0.07164363
+    2 H                    1.0000     1.99032988     1.03875776    -0.30674791
+    3 H                    1.0000     0.91146717     2.27649397    -0.98479707
+    4 O                    8.0000     1.42638918     2.42938460     1.05930458
+    5 H                    1.0000     0.68778895     3.06379489     1.17036582
+    6 C                   -0.0249    -0.09867965     0.67216012     0.14118775
 
       Atomic Mass 
       ----------- 
@@ -4155,81 +4418,93 @@ mpirun: Forwarding signal 18 to job
       O                 15.994910
 
 
- Effective nuclear repulsion energy (a.u.)      34.3064586663
+ Effective nuclear repulsion energy (a.u.)      34.3065020714
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    40.7545338385    67.4287778473    14.9663705451
+    40.7544122348    67.4289260061    14.9664032266
 
  Total number of active Bq charges                    41
  frozen_density,esp T T
  disabling frozen_density,esp due to active qm atoms
          6
    
-  C             1.093862        1.647407       -0.071644        17
-  H             1.990336        1.038742       -0.306743        18
-  H             0.911490        2.276475       -0.984813        19
-  O             1.426390        2.429382        1.059304        20
-  H             0.687791        3.063796        1.170360        21
-  H_L           0.248350        0.955956        0.079253        15
+  C             1.093859        1.647411       -0.071644        17
+  H             1.990330        1.038758       -0.306748        18
+  H             0.911467        2.276494       -0.984797        19
+  O             1.426389        2.429385        1.059305        20
+  H             0.687789        3.063795        1.170366        21
+  H_L           0.248349        0.955958        0.079254        15
 
                                  NWChem DFT Module
                                  -----------------
 
 
 
- Nuclear repulsion energy =   40.093400523860424     
- Bq nuclear interaction energy =  0.20000068647829664     
+ Nuclear repulsion energy =   40.093448123180380     
+ Bq nuclear interaction energy =  0.20000368013482059     
   Caching 1-el integrals 
- Nuclear repulsion energy =   40.093400523860424     
- Bq nuclear interaction energy =  0.20000068647829664     
- Nuclear repulsion energy =   40.093400523860424     
- Bq nuclear interaction energy =  0.20000068647829664     
-   Time after variat. SCF:     55.6
-   Time prior to 1st pass:     55.6
- Nuclear repulsion energy =   40.093400523860424     
- Bq nuclear interaction energy =  0.20000068647829664     
- Nuclear repulsion energy =   40.093400523860424     
- Bq nuclear interaction energy =  0.20000068647829664     
- Nuclear repulsion energy =   40.093400523860424     
- Bq nuclear interaction energy =  0.20000068647829664     
- Nuclear repulsion energy =   40.093400523860424     
- Bq nuclear interaction energy =  0.20000068647829664     
- Nuclear repulsion energy =   40.093400523860424     
- Bq nuclear interaction energy =  0.20000068647829664     
- Nuclear repulsion energy =   40.093400523860424     
- Bq nuclear interaction energy =  0.20000068647829664     
+ Nuclear repulsion energy =   40.093448123180380     
+ Bq nuclear interaction energy =  0.20000368013482059     
+ Nuclear repulsion energy =   40.093448123180380     
+ Bq nuclear interaction energy =  0.20000368013482059     
+   Time after variat. SCF:     16.3
+   Time prior to 1st pass:     16.3
+ Nuclear repulsion energy =   40.093448123180380     
+ Bq nuclear interaction energy =  0.20000368013482059     
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                  18
+          Stack Space remaining (MW):       40.76            40755596
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -114.7897076373 -1.55D+02  5.07D-04  2.25D-04    16.4
+ Nuclear repulsion energy =   40.093448123180380     
+ Bq nuclear interaction energy =  0.20000368013482059     
+ d= 0,ls=0.0,diis     2   -114.7897597351 -5.21D-05  1.01D-04  6.70D-06    16.4
+ Nuclear repulsion energy =   40.093448123180380     
+ Bq nuclear interaction energy =  0.20000368013482059     
+ d= 0,ls=0.0,diis     3   -114.7897595205  2.15D-07  5.61D-05  9.36D-06    16.4
+ Nuclear repulsion energy =   40.093448123180380     
+ Bq nuclear interaction energy =  0.20000368013482059     
+ d= 0,ls=0.0,diis     4   -114.7897606148 -1.09D-06  9.40D-06  1.83D-07    16.5
+ Nuclear repulsion energy =   40.093448123180380     
+ Bq nuclear interaction energy =  0.20000368013482059     
+ d= 0,ls=0.0,diis     5   -114.7897606323 -1.75D-08  2.76D-06  3.02D-08    16.5
+ Nuclear repulsion energy =   40.093448123180380     
+ Bq nuclear interaction energy =  0.20000368013482059     
 
 
-         Total DFT energy =     -114.789760678610
-      One electron energy =     -236.789043934068
-           Coulomb energy =       96.210472286080
-    Exchange-Corr. energy =      -14.504590240962
- Nuclear repulsion energy =       40.293401210339
+         Total DFT energy =     -114.789760632265
+      One electron energy =     -236.789137990397
+           Coulomb energy =       96.210519920186
+    Exchange-Corr. energy =      -14.504594365370
+ Nuclear repulsion energy =       40.293451803315
 
- Numeric. integr. density =       17.999999973676
+ Numeric. integr. density =       17.999999975499
 
-     Total iterative time =      1.1s
+     Total iterative time =      0.2s
 
 
- Nuclear repulsion energy =   40.093400523860424     
- Bq nuclear interaction energy =  0.20000068647829664     
+ Nuclear repulsion energy =   40.093448123180380     
+ Bq nuclear interaction energy =  0.20000368013482059     
 
 
                          DFT ENERGY GRADIENTS
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C       2.067100   3.113149  -0.135387   -0.016419  -0.012661   0.011351
-   2 H       3.761190   1.962938  -0.579661    0.004163   0.000905   0.000480
-   3 H       1.722466   4.301915  -1.861026   -0.001921   0.004459  -0.006039
-   4 O       2.695487   4.590866   2.001795    0.008780   0.004911  -0.000762
-   5 H       1.299737   5.789735   2.211659   -0.002681   0.000611  -0.001196
-   6 H_L     0.469313   1.806496   0.149767    0.023603   0.019091  -0.011453
+   1 C       2.067093   3.113156  -0.135387   -0.016415  -0.012666   0.011350
+   2 H       3.761178   1.962968  -0.579669    0.004160   0.000907   0.000482
+   3 H       1.722423   4.301950  -1.860997   -0.001922   0.004460  -0.006037
+   4 O       2.695485   4.590871   2.001795    0.008779   0.004912  -0.000763
+   5 H       1.299733   5.789733   2.211671   -0.002680   0.000610  -0.001196
+   6 H_L     0.469311   1.806499   0.149768    0.023603   0.019092  -0.011453
 
- Bq nuclear interaction energy =  0.20000068647829664     
+ Bq nuclear interaction energy =  0.20000368013482059     
               Calculating forces on classical charges
               ---------------------------------------
  Total number of charges                   41
@@ -4242,19 +4517,19 @@ mpirun: Forwarding signal 18 to job
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                      -114.789760679 (-.301381E+06  kjoule/mol)
- quantum energy adjusted             -114.789760679 (-.301381E+06  kjoule/mol)
- quantum energy internal             -114.772675408 (-.301336E+06  kjoule/mol)
- Bq-nuclear energy                      0.200000686 (0.525102E+03  kjoule/mol)
- Bq-electron energy                    -0.217085957 (-.569959E+03  kjoule/mol)
- classical energy                       0.685723430 (0.180037E+04  kjoule/mol)
- total qmmm energy                   -114.104037249 (-.299580E+06  kjoule/mol)
+ quantum energy                      -114.789760632 (-.301381E+06  kjoule/mol)
+ quantum energy adjusted             -114.789760632 (-.301381E+06  kjoule/mol)
+ quantum energy internal             -114.772675513 (-.301336E+06  kjoule/mol)
+ Bq-nuclear energy                      0.200003680 (0.525110E+03  kjoule/mol)
+ Bq-electron energy                    -0.217088800 (-.569967E+03  kjoule/mol)
+ classical energy                       0.685723300 (0.180037E+04  kjoule/mol)
+ total qmmm energy                   -114.104037333 (-.299580E+06  kjoule/mol)
 ------------------------------------------------------------------------
 
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    1    -114.10403725 -2.3D-03  0.00971  0.00414  0.09907  0.25996     57.5
+@    1    -114.10403733 -2.3D-03  0.00971  0.00414  0.09908  0.25998     16.8
                                                                     
 
  Total number of active Bq charges                    41
@@ -4262,65 +4537,77 @@ mpirun: Forwarding signal 18 to job
  disabling frozen_density,esp due to active qm atoms
          6
    
-  C             1.097829        1.650291       -0.078965        17
-  H             1.991881        1.046543       -0.317159        18
-  H             0.919141        2.272509       -0.987102        19
-  O             1.430513        2.427705        1.051252        20
-  H             0.701890        3.063300        1.180554        21
-  H_L           0.254847        0.958537        0.075975        15
+  C             1.097829        1.650292       -0.078965        17
+  H             1.991876        1.046546       -0.317179        18
+  H             0.919126        2.272524       -0.987086        19
+  O             1.430529        2.427688        1.051263        20
+  H             0.701916        3.063297        1.180570        21
+  H_L           0.254849        0.958538        0.075974        15
 
                                  NWChem DFT Module
                                  -----------------
 
 
 
- Nuclear repulsion energy =   40.201498423410584     
- Bq nuclear interaction energy =  0.19716530963279871     
+ Nuclear repulsion energy =   40.201450340234956     
+ Bq nuclear interaction energy =  0.19717129557269189     
   Caching 1-el integrals 
- Nuclear repulsion energy =   40.201498423410584     
- Bq nuclear interaction energy =  0.19716530963279871     
- Nuclear repulsion energy =   40.201498423410584     
- Bq nuclear interaction energy =  0.19716530963279871     
-   Time after variat. SCF:     57.6
-   Time prior to 1st pass:     57.6
- Nuclear repulsion energy =   40.201498423410584     
- Bq nuclear interaction energy =  0.19716530963279871     
- Nuclear repulsion energy =   40.201498423410584     
- Bq nuclear interaction energy =  0.19716530963279871     
- Nuclear repulsion energy =   40.201498423410584     
- Bq nuclear interaction energy =  0.19716530963279871     
- Nuclear repulsion energy =   40.201498423410584     
- Bq nuclear interaction energy =  0.19716530963279871     
- Nuclear repulsion energy =   40.201498423410584     
- Bq nuclear interaction energy =  0.19716530963279871     
- Nuclear repulsion energy =   40.201498423410584     
- Bq nuclear interaction energy =  0.19716530963279871     
+ Nuclear repulsion energy =   40.201450340234956     
+ Bq nuclear interaction energy =  0.19717129557269189     
+ Nuclear repulsion energy =   40.201450340234956     
+ Bq nuclear interaction energy =  0.19717129557269189     
+   Time after variat. SCF:     16.9
+   Time prior to 1st pass:     16.9
+ Nuclear repulsion energy =   40.201450340234956     
+ Bq nuclear interaction energy =  0.19717129557269189     
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                  88
+          Stack Space remaining (MW):       40.76            40755596
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -114.7898728102 -1.55D+02  6.54D-04  3.47D-04    16.9
+ Nuclear repulsion energy =   40.201450340234956     
+ Bq nuclear interaction energy =  0.19717129557269189     
+ d= 0,ls=0.0,diis     2   -114.7899266320 -5.38D-05  2.97D-04  8.52D-05    17.0
+ Nuclear repulsion energy =   40.201450340234956     
+ Bq nuclear interaction energy =  0.19717129557269189     
+ d= 0,ls=0.0,diis     3   -114.7899298667 -3.23D-06  1.35D-04  6.33D-05    17.0
+ Nuclear repulsion energy =   40.201450340234956     
+ Bq nuclear interaction energy =  0.19717129557269189     
+ d= 0,ls=0.0,diis     4   -114.7899369296 -7.06D-06  1.77D-05  9.25D-07    17.0
+ Nuclear repulsion energy =   40.201450340234956     
+ Bq nuclear interaction energy =  0.19717129557269189     
+ d= 0,ls=0.0,diis     5   -114.7899369929 -6.33D-08  7.09D-06  2.63D-07    17.1
+ Nuclear repulsion energy =   40.201450340234956     
+ Bq nuclear interaction energy =  0.19717129557269189     
 
 
-         Total DFT energy =     -114.789936837826
-      One electron energy =     -236.994705251620
-           Coulomb energy =       96.318610709880
-    Exchange-Corr. energy =      -14.512506029129
- Nuclear repulsion energy =       40.398663733043
+         Total DFT energy =     -114.789936992883
+      One electron energy =     -236.994619663372
+           Coulomb energy =       96.318566063130
+    Exchange-Corr. energy =      -14.512505028449
+ Nuclear repulsion energy =       40.398621635808
 
- Numeric. integr. density =       17.999999480050
+ Numeric. integr. density =       17.999999481248
 
-     Total iterative time =      1.1s
+     Total iterative time =      0.2s
 
 
- Nuclear repulsion energy =   40.201498423410584     
- Bq nuclear interaction energy =  0.19716530963279871     
- Bq nuclear interaction energy =  0.19716530963279871     
+ Nuclear repulsion energy =   40.201450340234956     
+ Bq nuclear interaction energy =  0.19717129557269189     
+ Bq nuclear interaction energy =  0.19717129557269189     
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                      -114.789936838 (-.301381E+06  kjoule/mol)
- quantum energy adjusted             -114.789936838 (-.301381E+06  kjoule/mol)
- quantum energy internal             -114.772810214 (-.301336E+06  kjoule/mol)
- Bq-nuclear energy                      0.197165310 (0.517658E+03  kjoule/mol)
- Bq-electron energy                    -0.214291933 (-.562623E+03  kjoule/mol)
- classical energy                       0.685654565 (0.180019E+04  kjoule/mol)
- total qmmm energy                   -114.104282273 (-.299581E+06  kjoule/mol)
+ quantum energy                      -114.789936993 (-.301381E+06  kjoule/mol)
+ quantum energy adjusted             -114.789936993 (-.301381E+06  kjoule/mol)
+ quantum energy internal             -114.772810174 (-.301336E+06  kjoule/mol)
+ Bq-nuclear energy                      0.197171296 (0.517673E+03  kjoule/mol)
+ Bq-electron energy                    -0.214298115 (-.562640E+03  kjoule/mol)
+ classical energy                       0.685654601 (0.180019E+04  kjoule/mol)
+ total qmmm energy                   -114.104282392 (-.299581E+06  kjoule/mol)
 ------------------------------------------------------------------------
 
  Line search: 
@@ -4339,12 +4626,12 @@ mpirun: Forwarding signal 18 to job
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 C                    6.0000     1.09889236     1.65106346    -0.08092796
-    2 H                    1.0000     1.99229546     1.04863363    -0.31995063
-    3 H                    1.0000     0.92119129     2.27144588    -0.98771549
-    4 O                    8.0000     1.43161772     2.42725532     1.04909295
-    5 H                    1.0000     0.70566940     3.06316715     1.18328639
-    6 C                   -0.0249    -0.08912361     0.67527481     0.13913354
+    1 C                    6.0000     1.09889383     1.65106434    -0.08092937
+    2 H                    1.0000     1.99229074     1.04863480    -0.31997724
+    3 H                    1.0000     0.92118017     2.27145860    -0.98769984
+    4 O                    8.0000     1.43163945     2.42723311     1.04910645
+    5 H                    1.0000     0.70570468     3.06316315     1.18330709
+    6 C                   -0.0249    -0.08911868     0.67527480     0.13913306
 
       Atomic Mass 
       ----------- 
@@ -4354,79 +4641,90 @@ mpirun: Forwarding signal 18 to job
       O                 15.994910
 
 
- Effective nuclear repulsion energy (a.u.)      34.4303324152
+ Effective nuclear repulsion energy (a.u.)      34.4302719247
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    40.9459613882    67.4459373979    14.7008052373
+    40.9463431535    67.4456303174    14.7010118597
 
  Total number of active Bq charges                    41
  frozen_density,esp T T
  disabling frozen_density,esp due to active qm atoms
          6
    
-  C             1.098892        1.651063       -0.080928        17
-  H             1.992295        1.048634       -0.319951        18
-  H             0.921191        2.271446       -0.987715        19
-  O             1.431618        2.427255        1.049093        20
-  H             0.705669        3.063167        1.183286        21
-  H_L           0.256589        0.959229        0.075096        15
+  C             1.098894        1.651064       -0.080929        17
+  H             1.992291        1.048635       -0.319977        18
+  H             0.921180        2.271459       -0.987700        19
+  O             1.431639        2.427233        1.049106        20
+  H             0.705705        3.063163        1.183307        21
+  H_L           0.256593        0.959230        0.075095        15
 
                                  NWChem DFT Module
                                  -----------------
 
 
 
- Nuclear repulsion energy =   40.230234841456785     
- Bq nuclear interaction energy =  0.19640360588078531     
+ Nuclear repulsion energy =   40.230177555163039     
+ Bq nuclear interaction energy =  0.19640993854241889     
   Caching 1-el integrals 
- Nuclear repulsion energy =   40.230234841456785     
- Bq nuclear interaction energy =  0.19640360588078531     
- Nuclear repulsion energy =   40.230234841456785     
- Bq nuclear interaction energy =  0.19640360588078531     
-   Time after variat. SCF:     58.7
-   Time prior to 1st pass:     58.7
- Nuclear repulsion energy =   40.230234841456785     
- Bq nuclear interaction energy =  0.19640360588078531     
- Nuclear repulsion energy =   40.230234841456785     
- Bq nuclear interaction energy =  0.19640360588078531     
- Nuclear repulsion energy =   40.230234841456785     
- Bq nuclear interaction energy =  0.19640360588078531     
- Nuclear repulsion energy =   40.230234841456785     
- Bq nuclear interaction energy =  0.19640360588078531     
- Nuclear repulsion energy =   40.230234841456785     
- Bq nuclear interaction energy =  0.19640360588078531     
+ Nuclear repulsion energy =   40.230177555163039     
+ Bq nuclear interaction energy =  0.19640993854241889     
+ Nuclear repulsion energy =   40.230177555163039     
+ Bq nuclear interaction energy =  0.19640993854241889     
+   Time after variat. SCF:     17.3
+   Time prior to 1st pass:     17.3
+ Nuclear repulsion energy =   40.230177555163039     
+ Bq nuclear interaction energy =  0.19640993854241889     
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                  88
+          Stack Space remaining (MW):       40.76            40755596
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -114.7899428060 -1.55D+02  1.75D-04  2.49D-05    17.4
+ Nuclear repulsion energy =   40.230177555163039     
+ Bq nuclear interaction energy =  0.19640993854241889     
+ d= 0,ls=0.0,diis     2   -114.7899466879 -3.88D-06  7.86D-05  6.03D-06    17.4
+ Nuclear repulsion energy =   40.230177555163039     
+ Bq nuclear interaction energy =  0.19640993854241889     
+ d= 0,ls=0.0,diis     3   -114.7899469228 -2.35D-07  3.56D-05  4.41D-06    17.4
+ Nuclear repulsion energy =   40.230177555163039     
+ Bq nuclear interaction energy =  0.19640993854241889     
+ d= 0,ls=0.0,diis     4   -114.7899474242 -5.01D-07  4.39D-06  5.37D-08    17.5
+ Nuclear repulsion energy =   40.230177555163039     
+ Bq nuclear interaction energy =  0.19640993854241889     
 
 
-         Total DFT energy =     -114.789947202786
-      One electron energy =     -237.050109125277
-           Coulomb energy =       96.348240607436
-    Exchange-Corr. energy =      -14.514717132283
- Nuclear repulsion energy =       40.426638447338
+         Total DFT energy =     -114.789947424216
+      One electron energy =     -237.050007500376
+           Coulomb energy =       96.348188618267
+    Exchange-Corr. energy =      -14.514716035813
+ Nuclear repulsion energy =       40.426587493705
 
- Numeric. integr. density =       17.999999346822
+ Numeric. integr. density =       17.999999348020
 
-     Total iterative time =      0.9s
+     Total iterative time =      0.2s
 
 
- Nuclear repulsion energy =   40.230234841456785     
- Bq nuclear interaction energy =  0.19640360588078531     
+ Nuclear repulsion energy =   40.230177555163039     
+ Bq nuclear interaction energy =  0.19640993854241889     
 
 
                          DFT ENERGY GRADIENTS
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C       2.076605   3.120058  -0.152932   -0.014600  -0.011076   0.007348
-   2 H       3.764892   1.981630  -0.604619    0.001605   0.003117   0.000486
-   3 H       1.740799   4.292410  -1.866512   -0.000015   0.000505  -0.001410
-   4 O       2.705365   4.586847   1.982498    0.002500   0.006623  -0.003119
-   5 H       1.333522   5.788547   2.236087    0.001833  -0.001746  -0.000031
-   6 H_L     0.484883   1.812681   0.141910    0.024380   0.019946  -0.010897
+   1 C       2.076608   3.120059  -0.152934   -0.014602  -0.011075   0.007344
+   2 H       3.764884   1.981632  -0.604669    0.001605   0.003117   0.000485
+   3 H       1.740778   4.292434  -1.866482   -0.000015   0.000503  -0.001408
+   4 O       2.705406   4.586805   1.982524    0.002502   0.006622  -0.003117
+   5 H       1.333588   5.788539   2.236126    0.001831  -0.001744  -0.000030
+   6 H_L     0.484890   1.812681   0.141909    0.024381   0.019947  -0.010898
 
- Bq nuclear interaction energy =  0.19640360588078531     
+ Bq nuclear interaction energy =  0.19640993854241889     
               Calculating forces on classical charges
               ---------------------------------------
  Total number of charges                   41
@@ -4439,19 +4737,19 @@ mpirun: Forwarding signal 18 to job
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                      -114.789947203 (-.301381E+06  kjoule/mol)
- quantum energy adjusted             -114.789947203 (-.301381E+06  kjoule/mol)
- quantum energy internal             -114.772808270 (-.301336E+06  kjoule/mol)
- Bq-nuclear energy                      0.196403606 (0.515658E+03  kjoule/mol)
- Bq-electron energy                    -0.213542538 (-.560656E+03  kjoule/mol)
- classical energy                       0.685653282 (0.180018E+04  kjoule/mol)
- total qmmm energy                   -114.104293921 (-.299581E+06  kjoule/mol)
+ quantum energy                      -114.789947424 (-.301381E+06  kjoule/mol)
+ quantum energy adjusted             -114.789947424 (-.301381E+06  kjoule/mol)
+ quantum energy internal             -114.772808198 (-.301336E+06  kjoule/mol)
+ Bq-nuclear energy                      0.196409939 (0.515674E+03  kjoule/mol)
+ Bq-electron energy                    -0.213549165 (-.560673E+03  kjoule/mol)
+ classical energy                       0.685653371 (0.180018E+04  kjoule/mol)
+ total qmmm energy                   -114.104294053 (-.299581E+06  kjoule/mol)
 ------------------------------------------------------------------------
 
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    2    -114.10429392 -2.6D-04  0.00358  0.00159  0.01579  0.03378     60.5
+@    2    -114.10429405 -2.6D-04  0.00358  0.00159  0.01581  0.03386     17.7
                                                                     
 
  Total number of active Bq charges                    41
@@ -4459,65 +4757,77 @@ mpirun: Forwarding signal 18 to job
  disabling frozen_density,esp due to active qm atoms
          6
    
-  C             1.103162        1.649485       -0.080632        17
-  H             1.994850        1.044272       -0.324311        18
-  H             0.924769        2.274497       -0.982188        19
-  O             1.436234        2.415617        1.058444        20
-  H             0.715659        3.064141        1.186733        21
-  H_L           0.259512        0.959144        0.074772        15
+  C             1.103159        1.649488       -0.080629        17
+  H             1.994846        1.044280       -0.324318        18
+  H             0.924757        2.274508       -0.982179        19
+  O             1.436235        2.415614        1.058449        20
+  H             0.715663        3.064137        1.186741        21
+  H_L           0.259512        0.959145        0.074773        15
 
                                  NWChem DFT Module
                                  -----------------
 
 
 
- Nuclear repulsion energy =   40.184768953635711     
- Bq nuclear interaction energy =  0.19830654787454191     
+ Nuclear repulsion energy =   40.184789689730643     
+ Bq nuclear interaction energy =  0.19831059018155453     
   Caching 1-el integrals 
- Nuclear repulsion energy =   40.184768953635711     
- Bq nuclear interaction energy =  0.19830654787454191     
- Nuclear repulsion energy =   40.184768953635711     
- Bq nuclear interaction energy =  0.19830654787454191     
-   Time after variat. SCF:     60.5
-   Time prior to 1st pass:     60.5
- Nuclear repulsion energy =   40.184768953635711     
- Bq nuclear interaction energy =  0.19830654787454191     
- Nuclear repulsion energy =   40.184768953635711     
- Bq nuclear interaction energy =  0.19830654787454191     
- Nuclear repulsion energy =   40.184768953635711     
- Bq nuclear interaction energy =  0.19830654787454191     
- Nuclear repulsion energy =   40.184768953635711     
- Bq nuclear interaction energy =  0.19830654787454191     
- Nuclear repulsion energy =   40.184768953635711     
- Bq nuclear interaction energy =  0.19830654787454191     
- Nuclear repulsion energy =   40.184768953635711     
- Bq nuclear interaction energy =  0.19830654787454191     
+ Nuclear repulsion energy =   40.184789689730643     
+ Bq nuclear interaction energy =  0.19831059018155453     
+ Nuclear repulsion energy =   40.184789689730643     
+ Bq nuclear interaction energy =  0.19831059018155453     
+   Time after variat. SCF:     17.8
+   Time prior to 1st pass:     17.8
+ Nuclear repulsion energy =   40.184789689730643     
+ Bq nuclear interaction energy =  0.19831059018155453     
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                  88
+          Stack Space remaining (MW):       40.76            40755596
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -114.7900855923 -1.55D+02  6.75D-04  3.07D-04    17.9
+ Nuclear repulsion energy =   40.184789689730643     
+ Bq nuclear interaction energy =  0.19831059018155453     
+ d= 0,ls=0.0,diis     2   -114.7901469164 -6.13D-05  1.88D-04  3.36D-05    17.9
+ Nuclear repulsion energy =   40.184789689730643     
+ Bq nuclear interaction energy =  0.19831059018155453     
+ d= 0,ls=0.0,diis     3   -114.7901439233  2.99D-06  1.20D-04  6.91D-05    18.0
+ Nuclear repulsion energy =   40.184789689730643     
+ Bq nuclear interaction energy =  0.19831059018155453     
+ d= 0,ls=0.0,diis     4   -114.7901500214 -6.10D-06  1.25D-05  3.83D-07    18.0
+ Nuclear repulsion energy =   40.184789689730643     
+ Bq nuclear interaction energy =  0.19831059018155453     
+ d= 0,ls=0.0,diis     5   -114.7901500586 -3.72D-08  3.48D-06  3.67D-08    18.0
+ Nuclear repulsion energy =   40.184789689730643     
+ Bq nuclear interaction energy =  0.19831059018155453     
 
 
-         Total DFT energy =     -114.790150058561
-      One electron energy =     -236.967603027763
-           Coulomb energy =       96.306738061583
-    Exchange-Corr. energy =      -14.512360593891
- Nuclear repulsion energy =       40.383075501510
+         Total DFT energy =     -114.790150058603
+      One electron energy =     -236.967644290106
+           Coulomb energy =       96.306755747290
+    Exchange-Corr. energy =      -14.512361795699
+ Nuclear repulsion energy =       40.383100279912
 
- Numeric. integr. density =       17.999999505088
+ Numeric. integr. density =       17.999999506154
 
-     Total iterative time =      1.1s
+     Total iterative time =      0.2s
 
 
- Nuclear repulsion energy =   40.184768953635711     
- Bq nuclear interaction energy =  0.19830654787454191     
- Bq nuclear interaction energy =  0.19830654787454191     
+ Nuclear repulsion energy =   40.184789689730643     
+ Bq nuclear interaction energy =  0.19831059018155453     
+ Bq nuclear interaction energy =  0.19831059018155453     
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
  quantum energy                      -114.790150059 (-.301382E+06  kjoule/mol)
  quantum energy adjusted             -114.790150059 (-.301382E+06  kjoule/mol)
- quantum energy internal             -114.772793709 (-.301336E+06  kjoule/mol)
- Bq-nuclear energy                      0.198306548 (0.520654E+03  kjoule/mol)
- Bq-electron energy                    -0.215662898 (-.566223E+03  kjoule/mol)
- classical energy                       0.685807938 (0.180059E+04  kjoule/mol)
- total qmmm energy                   -114.104342121 (-.299581E+06  kjoule/mol)
+ quantum energy internal             -114.772793718 (-.301336E+06  kjoule/mol)
+ Bq-nuclear energy                      0.198310590 (0.520664E+03  kjoule/mol)
+ Bq-electron energy                    -0.215666931 (-.566234E+03  kjoule/mol)
+ classical energy                       0.685807831 (0.180059E+04  kjoule/mol)
+ total qmmm energy                   -114.104342228 (-.299581E+06  kjoule/mol)
 ------------------------------------------------------------------------
 
  Line search: 
@@ -4536,12 +4846,12 @@ mpirun: Forwarding signal 18 to job
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 C                    6.0000     1.10413392     1.64912566    -0.08056429
-    2 H                    1.0000     1.99543103     1.04327933    -0.32530359
-    3 H                    1.0000     0.92558397     2.27519200    -0.98092923
-    4 O                    8.0000     1.43728436     2.41296766     1.06057293
-    5 H                    1.0000     0.71793336     3.06436241     1.18751814
-    6 C                   -0.0249    -0.08621413     0.67592291     0.13842404
+    1 C                    6.0000     1.10413603     1.64912714    -0.08055987
+    2 H                    1.0000     1.99543130     1.04328207    -0.32531256
+    3 H                    1.0000     0.92557652     2.27520584    -0.98091443
+    4 O                    8.0000     1.43728807     2.41295280     1.06058901
+    5 H                    1.0000     0.71794310     3.06435944     1.18752713
+    6 C                   -0.0249    -0.08621047     0.67592314     0.13842308
 
       Atomic Mass 
       ----------- 
@@ -4551,79 +4861,90 @@ mpirun: Forwarding signal 18 to job
       O                 15.994910
 
 
- Effective nuclear repulsion energy (a.u.)      34.3714306903
+ Effective nuclear repulsion energy (a.u.)      34.3714003771
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    41.1283242225    67.2071569531    14.8892195017
+    41.1284089520    67.2069749769    14.8895408564
 
  Total number of active Bq charges                    41
  frozen_density,esp T T
  disabling frozen_density,esp due to active qm atoms
          6
    
-  C             1.104134        1.649126       -0.080564        17
-  H             1.995431        1.043279       -0.325304        18
-  H             0.925584        2.275192       -0.980929        19
-  O             1.437284        2.412968        1.060573        20
-  H             0.717933        3.064362        1.187518        21
-  H_L           0.260177        0.959125        0.074698        15
+  C             1.104136        1.649127       -0.080560        17
+  H             1.995431        1.043282       -0.325313        18
+  H             0.925577        2.275206       -0.980914        19
+  O             1.437288        2.412953        1.060589        20
+  H             0.717943        3.064359        1.187527        21
+  H_L           0.260180        0.959126        0.074699        15
 
                                  NWChem DFT Module
                                  -----------------
 
 
 
- Nuclear repulsion energy =   40.174013613066990     
- Bq nuclear interaction energy =  0.19874147674395570     
+ Nuclear repulsion energy =   40.173988880026755     
+ Bq nuclear interaction energy =  0.19874758260551170     
   Caching 1-el integrals 
- Nuclear repulsion energy =   40.174013613066990     
- Bq nuclear interaction energy =  0.19874147674395570     
- Nuclear repulsion energy =   40.174013613066990     
- Bq nuclear interaction energy =  0.19874147674395570     
-   Time after variat. SCF:     61.7
-   Time prior to 1st pass:     61.7
- Nuclear repulsion energy =   40.174013613066990     
- Bq nuclear interaction energy =  0.19874147674395570     
- Nuclear repulsion energy =   40.174013613066990     
- Bq nuclear interaction energy =  0.19874147674395570     
- Nuclear repulsion energy =   40.174013613066990     
- Bq nuclear interaction energy =  0.19874147674395570     
- Nuclear repulsion energy =   40.174013613066990     
- Bq nuclear interaction energy =  0.19874147674395570     
- Nuclear repulsion energy =   40.174013613066990     
- Bq nuclear interaction energy =  0.19874147674395570     
+ Nuclear repulsion energy =   40.173988880026755     
+ Bq nuclear interaction energy =  0.19874758260551170     
+ Nuclear repulsion energy =   40.173988880026755     
+ Bq nuclear interaction energy =  0.19874758260551170     
+   Time after variat. SCF:     18.2
+   Time prior to 1st pass:     18.2
+ Nuclear repulsion energy =   40.173988880026755     
+ Bq nuclear interaction energy =  0.19874758260551170     
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                  88
+          Stack Space remaining (MW):       40.76            40755596
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -114.7901866309 -1.55D+02  1.55D-04  1.61D-05    18.3
+ Nuclear repulsion energy =   40.173988880026755     
+ Bq nuclear interaction energy =  0.19874758260551170     
+ d= 0,ls=0.0,diis     2   -114.7901898353 -3.20D-06  4.48D-05  1.93D-06    18.3
+ Nuclear repulsion energy =   40.173988880026755     
+ Bq nuclear interaction energy =  0.19874758260551170     
+ d= 0,ls=0.0,diis     3   -114.7901896736  1.62D-07  2.84D-05  3.84D-06    18.4
+ Nuclear repulsion energy =   40.173988880026755     
+ Bq nuclear interaction energy =  0.19874758260551170     
+ d= 0,ls=0.0,diis     4   -114.7901900126 -3.39D-07  2.92D-06  2.08D-08    18.4
+ Nuclear repulsion energy =   40.173988880026755     
+ Bq nuclear interaction energy =  0.19874758260551170     
 
 
-         Total DFT energy =     -114.790189815398
-      One electron energy =     -236.948618244849
-           Coulomb energy =       96.297525990224
-    Exchange-Corr. energy =      -14.511852650584
- Nuclear repulsion energy =       40.372755089811
+         Total DFT energy =     -114.790190012642
+      One electron energy =     -236.948578025828
+           Coulomb energy =       96.297502710192
+    Exchange-Corr. energy =      -14.511851159638
+ Nuclear repulsion energy =       40.372736462632
 
- Numeric. integr. density =       17.999999551449
+ Numeric. integr. density =       17.999999553533
 
-     Total iterative time =      0.9s
+     Total iterative time =      0.2s
 
 
- Nuclear repulsion energy =   40.174013613066990     
- Bq nuclear interaction energy =  0.19874147674395570     
+ Nuclear repulsion energy =   40.173988880026755     
+ Bq nuclear interaction energy =  0.19874758260551170     
 
 
                          DFT ENERGY GRADIENTS
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C       2.086511   3.116396  -0.152244   -0.014874  -0.009786   0.005042
-   2 H       3.770818   1.971512  -0.614735    0.002153   0.002401   0.000166
-   3 H       1.749100   4.299489  -1.853687   -0.000122  -0.000341  -0.000864
-   4 O       2.716074   4.559848   2.004192    0.005201   0.004117  -0.001976
-   5 H       1.356697   5.790805   2.244084   -0.001078   0.001007   0.000427
-   6 H_L     0.491664   1.812483   0.141160    0.024452   0.019976  -0.010342
+   1 C       2.086515   3.116398  -0.152236   -0.014874  -0.009785   0.005041
+   2 H       3.770818   1.971517  -0.614752    0.002154   0.002400   0.000166
+   3 H       1.749086   4.299516  -1.853659   -0.000123  -0.000341  -0.000864
+   4 O       2.716081   4.559820   2.004223    0.005202   0.004115  -0.001975
+   5 H       1.356716   5.790800   2.244101   -0.001080   0.001009   0.000427
+   6 H_L     0.491670   1.812484   0.141161    0.024452   0.019977  -0.010342
 
- Bq nuclear interaction energy =  0.19874147674395570     
+ Bq nuclear interaction energy =  0.19874758260551170     
               Calculating forces on classical charges
               ---------------------------------------
  Total number of charges                   41
@@ -4636,19 +4957,19 @@ mpirun: Forwarding signal 18 to job
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                      -114.790189815 (-.301382E+06  kjoule/mol)
- quantum energy adjusted             -114.790189815 (-.301382E+06  kjoule/mol)
- quantum energy internal             -114.772784233 (-.301336E+06  kjoule/mol)
- Bq-nuclear energy                      0.198741477 (0.521796E+03  kjoule/mol)
- Bq-electron energy                    -0.216147059 (-.567494E+03  kjoule/mol)
- classical energy                       0.685846202 (0.180069E+04  kjoule/mol)
- total qmmm energy                   -114.104343613 (-.299581E+06  kjoule/mol)
+ quantum energy                      -114.790190013 (-.301382E+06  kjoule/mol)
+ quantum energy adjusted             -114.790190013 (-.301382E+06  kjoule/mol)
+ quantum energy internal             -114.772784215 (-.301336E+06  kjoule/mol)
+ Bq-nuclear energy                      0.198747583 (0.521812E+03  kjoule/mol)
+ Bq-electron energy                    -0.216153381 (-.567511E+03  kjoule/mol)
+ classical energy                       0.685846277 (0.180069E+04  kjoule/mol)
+ total qmmm energy                   -114.104343736 (-.299581E+06  kjoule/mol)
 ------------------------------------------------------------------------
 
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    3    -114.10434361 -5.0D-05  0.00322  0.00110  0.01199  0.02700     63.6
+@    3    -114.10434374 -5.0D-05  0.00322  0.00110  0.01198  0.02699     18.7
                                                                     
 
  Total number of active Bq charges                    41
@@ -4656,69 +4977,81 @@ mpirun: Forwarding signal 18 to job
  disabling frozen_density,esp due to active qm atoms
          6
    
-  C             1.102487        1.651905       -0.078057        17
-  H             1.997796        1.049056       -0.311722        18
-  H             0.926969        2.275378       -0.980910        19
-  O             1.420112        2.420165        1.062379        20
-  H             0.696095        3.066116        1.179801        21
-  H_L           0.259255        0.960629        0.075369        15
+  C             1.102489        1.651908       -0.078054        17
+  H             1.997800        1.049063       -0.311717        18
+  H             0.926966        2.275388       -0.980902        19
+  O             1.420100        2.420161        1.062387        20
+  H             0.696083        3.066114        1.179801        21
+  H_L           0.259258        0.960631        0.075369        15
 
                                  NWChem DFT Module
                                  -----------------
 
 
 
- Nuclear repulsion energy =   40.215889079745445     
- Bq nuclear interaction energy =  0.19834563813430950     
+ Nuclear repulsion energy =   40.215938439516293     
+ Bq nuclear interaction energy =  0.19834898920287727     
   Caching 1-el integrals 
- Nuclear repulsion energy =   40.215889079745445     
- Bq nuclear interaction energy =  0.19834563813430950     
- Nuclear repulsion energy =   40.215889079745445     
- Bq nuclear interaction energy =  0.19834563813430950     
-   Time after variat. SCF:     63.6
-   Time prior to 1st pass:     63.6
- Nuclear repulsion energy =   40.215889079745445     
- Bq nuclear interaction energy =  0.19834563813430950     
- Nuclear repulsion energy =   40.215889079745445     
- Bq nuclear interaction energy =  0.19834563813430950     
- Nuclear repulsion energy =   40.215889079745445     
- Bq nuclear interaction energy =  0.19834563813430950     
- Nuclear repulsion energy =   40.215889079745445     
- Bq nuclear interaction energy =  0.19834563813430950     
- Nuclear repulsion energy =   40.215889079745445     
- Bq nuclear interaction energy =  0.19834563813430950     
- Nuclear repulsion energy =   40.215889079745445     
- Bq nuclear interaction energy =  0.19834563813430950     
+ Nuclear repulsion energy =   40.215938439516293     
+ Bq nuclear interaction energy =  0.19834898920287727     
+ Nuclear repulsion energy =   40.215938439516293     
+ Bq nuclear interaction energy =  0.19834898920287727     
+   Time after variat. SCF:     18.8
+   Time prior to 1st pass:     18.8
+ Nuclear repulsion energy =   40.215938439516293     
+ Bq nuclear interaction energy =  0.19834898920287727     
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                  18
+          Stack Space remaining (MW):       40.76            40755596
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -114.7901364535 -1.55D+02  5.08D-04  2.97D-04    18.8
+ Nuclear repulsion energy =   40.215938439516293     
+ Bq nuclear interaction energy =  0.19834898920287727     
+ d= 0,ls=0.0,diis     2   -114.7902021480 -6.57D-05  1.18D-04  1.12D-05    18.9
+ Nuclear repulsion energy =   40.215938439516293     
+ Bq nuclear interaction energy =  0.19834898920287727     
+ d= 0,ls=0.0,diis     3   -114.7902014788  6.69D-07  7.55D-05  1.93D-05    18.9
+ Nuclear repulsion energy =   40.215938439516293     
+ Bq nuclear interaction energy =  0.19834898920287727     
+ d= 0,ls=0.0,diis     4   -114.7902033157 -1.84D-06  1.27D-05  5.70D-07    18.9
+ Nuclear repulsion energy =   40.215938439516293     
+ Bq nuclear interaction energy =  0.19834898920287727     
+ d= 0,ls=0.0,diis     5   -114.7902033600 -4.43D-08  4.02D-06  7.22D-08    19.0
+ Nuclear repulsion energy =   40.215938439516293     
+ Bq nuclear interaction energy =  0.19834898920287727     
 
 
-         Total DFT energy =     -114.790203240854
-      One electron energy =     -237.028682488606
-           Coulomb energy =       96.338036225384
-    Exchange-Corr. energy =      -14.513791695513
- Nuclear repulsion energy =       40.414234717880
+         Total DFT energy =     -114.790203360024
+      One electron energy =     -237.028782502088
+           Coulomb energy =       96.338085287580
+    Exchange-Corr. energy =      -14.513793574235
+ Nuclear repulsion energy =       40.414287428719
 
- Numeric. integr. density =       17.999999478808
+ Numeric. integr. density =       17.999999480105
 
-     Total iterative time =      1.1s
+     Total iterative time =      0.2s
 
 
- Nuclear repulsion energy =   40.215889079745445     
- Bq nuclear interaction energy =  0.19834563813430950     
- Bq nuclear interaction energy =  0.19834563813430950     
+ Nuclear repulsion energy =   40.215938439516293     
+ Bq nuclear interaction energy =  0.19834898920287727     
+ Bq nuclear interaction energy =  0.19834898920287727     
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                      -114.790203241 (-.301382E+06  kjoule/mol)
- quantum energy adjusted             -114.790203241 (-.301382E+06  kjoule/mol)
- quantum energy internal             -114.772845526 (-.301336E+06  kjoule/mol)
- Bq-nuclear energy                      0.198345638 (0.520756E+03  kjoule/mol)
- Bq-electron energy                    -0.215703353 (-.566329E+03  kjoule/mol)
- classical energy                       0.685820790 (0.180062E+04  kjoule/mol)
- total qmmm energy                   -114.104382451 (-.299581E+06  kjoule/mol)
+ quantum energy                      -114.790203360 (-.301382E+06  kjoule/mol)
+ quantum energy adjusted             -114.790203360 (-.301382E+06  kjoule/mol)
+ quantum energy internal             -114.772845595 (-.301336E+06  kjoule/mol)
+ Bq-nuclear energy                      0.198348989 (0.520765E+03  kjoule/mol)
+ Bq-electron energy                    -0.215706754 (-.566338E+03  kjoule/mol)
+ classical energy                       0.685820781 (0.180062E+04  kjoule/mol)
+ total qmmm energy                   -114.104382579 (-.299581E+06  kjoule/mol)
 ------------------------------------------------------------------------
 
  Line search: 
-     step= 1.00 grad=-5.8D-05 hess= 2.0D-05 energy=   -114.104382 mode=downhill
+     step= 1.00 grad=-5.8D-05 hess= 2.0D-05 energy=   -114.104383 mode=downhill
  new step= 1.49                   predicted energy=   -114.104387
 
           --------
@@ -4733,12 +5066,12 @@ mpirun: Forwarding signal 18 to job
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 C                    6.0000     1.10167575     1.65327422    -0.07682259
-    2 H                    1.0000     1.99895994     1.05190120    -0.30503431
-    3 H                    1.0000     0.92765135     2.27546966    -0.98090041
-    4 O                    8.0000     1.41165548     2.42370916     1.06326867
-    5 H                    1.0000     0.68534063     3.06698011     1.17600113
-    6 C                   -0.0249    -0.08714677     0.67738679     0.13830004
+    1 C                    6.0000     1.10167989     1.65327305    -0.07682331
+    2 H                    1.0000     1.99896231     1.05190104    -0.30504301
+    3 H                    1.0000     0.92764856     2.27547687    -0.98089558
+    4 O                    8.0000     1.41166364     2.42369974     1.06327028
+    5 H                    1.0000     0.68535282     3.06697477     1.17600938
+    6 C                   -0.0249    -0.08714249     0.67738643     0.13829868
 
       Atomic Mass 
       ----------- 
@@ -4748,79 +5081,90 @@ mpirun: Forwarding signal 18 to job
       O                 15.994910
 
 
- Effective nuclear repulsion energy (a.u.)      34.4250277272
+ Effective nuclear repulsion energy (a.u.)      34.4250469387
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    40.6620281517    67.4382783671    14.9889977090
+    40.6622205033    67.4381259555    14.9890222044
 
  Total number of active Bq charges                    41
  frozen_density,esp T T
  disabling frozen_density,esp due to active qm atoms
          6
    
-  C             1.101676        1.653274       -0.076823        17
-  H             1.998960        1.051901       -0.305034        18
-  H             0.927651        2.275470       -0.980900        19
-  O             1.411655        2.423709        1.063269        20
-  H             0.685341        3.066980        1.176001        21
-  H_L           0.258801        0.961370        0.075699        15
+  C             1.101680        1.653273       -0.076823        17
+  H             1.998962        1.051901       -0.305043        18
+  H             0.927649        2.275477       -0.980896        19
+  O             1.411664        2.423700        1.063270        20
+  H             0.685353        3.066975        1.176009        21
+  H_L           0.258805        0.961369        0.075698        15
 
                                  NWChem DFT Module
                                  -----------------
 
 
 
- Nuclear repulsion energy =   40.234980142028007     
- Bq nuclear interaction energy =  0.19815124635329689     
+ Nuclear repulsion energy =   40.235003252155785     
+ Bq nuclear interaction energy =  0.19815387922634414     
   Caching 1-el integrals 
- Nuclear repulsion energy =   40.234980142028007     
- Bq nuclear interaction energy =  0.19815124635329689     
- Nuclear repulsion energy =   40.234980142028007     
- Bq nuclear interaction energy =  0.19815124635329689     
-   Time after variat. SCF:     64.8
-   Time prior to 1st pass:     64.8
- Nuclear repulsion energy =   40.234980142028007     
- Bq nuclear interaction energy =  0.19815124635329689     
- Nuclear repulsion energy =   40.234980142028007     
- Bq nuclear interaction energy =  0.19815124635329689     
- Nuclear repulsion energy =   40.234980142028007     
- Bq nuclear interaction energy =  0.19815124635329689     
- Nuclear repulsion energy =   40.234980142028007     
- Bq nuclear interaction energy =  0.19815124635329689     
- Nuclear repulsion energy =   40.234980142028007     
- Bq nuclear interaction energy =  0.19815124635329689     
+ Nuclear repulsion energy =   40.235003252155785     
+ Bq nuclear interaction energy =  0.19815387922634414     
+ Nuclear repulsion energy =   40.235003252155785     
+ Bq nuclear interaction energy =  0.19815387922634414     
+   Time after variat. SCF:     19.2
+   Time prior to 1st pass:     19.2
+ Nuclear repulsion energy =   40.235003252155785     
+ Bq nuclear interaction energy =  0.19815387922634414     
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                  18
+          Stack Space remaining (MW):       40.76            40755596
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -114.7901857247 -1.55D+02  2.49D-04  7.15D-05    19.2
+ Nuclear repulsion energy =   40.235003252155785     
+ Bq nuclear interaction energy =  0.19815387922634414     
+ d= 0,ls=0.0,diis     2   -114.7902015954 -1.59D-05  5.48D-05  2.40D-06    19.3
+ Nuclear repulsion energy =   40.235003252155785     
+ Bq nuclear interaction energy =  0.19815387922634414     
+ d= 0,ls=0.0,diis     3   -114.7902014553  1.40D-07  3.51D-05  4.13D-06    19.3
+ Nuclear repulsion energy =   40.235003252155785     
+ Bq nuclear interaction energy =  0.19815387922634414     
+ d= 0,ls=0.0,diis     4   -114.7902018467 -3.91D-07  6.05D-06  1.32D-07    19.3
+ Nuclear repulsion energy =   40.235003252155785     
+ Bq nuclear interaction energy =  0.19815387922634414     
 
 
-         Total DFT energy =     -114.790201770945
-      One electron energy =     -237.065277647964
-           Coulomb energy =       96.356651655196
-    Exchange-Corr. energy =      -14.514707166558
- Nuclear repulsion energy =       40.433131388381
+         Total DFT energy =     -114.790201846739
+      One electron energy =     -237.065324240348
+           Coulomb energy =       96.356672794871
+    Exchange-Corr. energy =      -14.514707532644
+ Nuclear repulsion energy =       40.433157131382
 
- Numeric. integr. density =       17.999999443932
+ Numeric. integr. density =       17.999999445804
 
-     Total iterative time =      0.9s
+     Total iterative time =      0.2s
 
 
- Nuclear repulsion energy =   40.234980142028007     
- Bq nuclear interaction energy =  0.19815124635329689     
+ Nuclear repulsion energy =   40.235003252155785     
+ Bq nuclear interaction energy =  0.19815387922634414     
 
 
                          DFT ENERGY GRADIENTS
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C       2.081865   3.124235  -0.145174   -0.013370  -0.009701   0.005120
-   2 H       3.777487   1.987805  -0.576431    0.001763   0.002790   0.000654
-   3 H       1.753007   4.300014  -1.853633   -0.000351   0.000068  -0.000573
-   4 O       2.667642   4.580146   2.009286    0.003258   0.004019  -0.002972
-   5 H       1.295106   5.795752   2.222320   -0.000015  -0.000269  -0.000225
-   6 H_L     0.489062   1.816726   0.143051    0.024323   0.020523  -0.009520
+   1 C       2.081873   3.124233  -0.145175   -0.013369  -0.009701   0.005121
+   2 H       3.777491   1.987805  -0.576448    0.001763   0.002790   0.000655
+   3 H       1.753002   4.300028  -1.853624   -0.000351   0.000069  -0.000574
+   4 O       2.667657   4.580128   2.009289    0.003257   0.004018  -0.002973
+   5 H       1.295129   5.795742   2.222335   -0.000015  -0.000269  -0.000225
+   6 H_L     0.489070   1.816725   0.143049    0.024324   0.020524  -0.009520
 
- Bq nuclear interaction energy =  0.19815124635329689     
+ Bq nuclear interaction energy =  0.19815387922634414     
               Calculating forces on classical charges
               ---------------------------------------
  Total number of charges                   41
@@ -4833,19 +5177,19 @@ mpirun: Forwarding signal 18 to job
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                      -114.790201771 (-.301382E+06  kjoule/mol)
- quantum energy adjusted             -114.790201771 (-.301382E+06  kjoule/mol)
- quantum energy internal             -114.772867947 (-.301336E+06  kjoule/mol)
- Bq-nuclear energy                      0.198151246 (0.520246E+03  kjoule/mol)
- Bq-electron energy                    -0.215485070 (-.565756E+03  kjoule/mol)
- classical energy                       0.685814155 (0.180061E+04  kjoule/mol)
- total qmmm energy                   -114.104387616 (-.299581E+06  kjoule/mol)
+ quantum energy                      -114.790201847 (-.301382E+06  kjoule/mol)
+ quantum energy adjusted             -114.790201847 (-.301382E+06  kjoule/mol)
+ quantum energy internal             -114.772867979 (-.301336E+06  kjoule/mol)
+ Bq-nuclear energy                      0.198153879 (0.520253E+03  kjoule/mol)
+ Bq-electron energy                    -0.215487747 (-.565763E+03  kjoule/mol)
+ classical energy                       0.685814124 (0.180060E+04  kjoule/mol)
+ total qmmm energy                   -114.104387722 (-.299581E+06  kjoule/mol)
 ------------------------------------------------------------------------
 
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    4    -114.10438762 -4.4D-05  0.00160  0.00066  0.02238  0.06159     66.5
+@    4    -114.10438772 -4.4D-05  0.00160  0.00066  0.02237  0.06159     19.6
                                                                     
 
  Total number of active Bq charges                    41
@@ -4853,63 +5197,74 @@ mpirun: Forwarding signal 18 to job
  disabling frozen_density,esp due to active qm atoms
          6
    
-  C             1.102152        1.652449       -0.076922        17
-  H             2.000623        1.049901       -0.301344        18
-  H             0.930560        2.272164       -0.983085        19
-  O             1.410014        2.424804        1.061607        20
-  H             0.682820        3.067258        1.174696        21
-  H_L           0.258703        0.961152        0.075806        15
+  C             1.102154        1.652449       -0.076922        17
+  H             2.000624        1.049903       -0.301353        18
+  H             0.930556        2.272171       -0.983079        19
+  O             1.410021        2.424795        1.061611        20
+  H             0.682832        3.067252        1.174705        21
+  H_L           0.258706        0.961152        0.075805        15
 
                                  NWChem DFT Module
                                  -----------------
 
 
 
- Nuclear repulsion energy =   40.241081922962138     
- Bq nuclear interaction energy =  0.19764087934559466     
+ Nuclear repulsion energy =   40.241093685465529     
+ Bq nuclear interaction energy =  0.19764417639302778     
   Caching 1-el integrals 
- Nuclear repulsion energy =   40.241081922962138     
- Bq nuclear interaction energy =  0.19764087934559466     
- Nuclear repulsion energy =   40.241081922962138     
- Bq nuclear interaction energy =  0.19764087934559466     
-   Time after variat. SCF:     66.6
-   Time prior to 1st pass:     66.6
- Nuclear repulsion energy =   40.241081922962138     
- Bq nuclear interaction energy =  0.19764087934559466     
- Nuclear repulsion energy =   40.241081922962138     
- Bq nuclear interaction energy =  0.19764087934559466     
- Nuclear repulsion energy =   40.241081922962138     
- Bq nuclear interaction energy =  0.19764087934559466     
- Nuclear repulsion energy =   40.241081922962138     
- Bq nuclear interaction energy =  0.19764087934559466     
- Nuclear repulsion energy =   40.241081922962138     
- Bq nuclear interaction energy =  0.19764087934559466     
+ Nuclear repulsion energy =   40.241093685465529     
+ Bq nuclear interaction energy =  0.19764417639302778     
+ Nuclear repulsion energy =   40.241093685465529     
+ Bq nuclear interaction energy =  0.19764417639302778     
+   Time after variat. SCF:     19.7
+   Time prior to 1st pass:     19.7
+ Nuclear repulsion energy =   40.241093685465529     
+ Bq nuclear interaction energy =  0.19764417639302778     
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                  88
+          Stack Space remaining (MW):       40.76            40755596
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -114.7901897021 -1.55D+02  1.39D-04  1.70D-05    19.8
+ Nuclear repulsion energy =   40.241093685465529     
+ Bq nuclear interaction energy =  0.19764417639302778     
+ d= 0,ls=0.0,diis     2   -114.7901938908 -4.19D-06  3.18D-05  8.07D-07    19.8
+ Nuclear repulsion energy =   40.241093685465529     
+ Bq nuclear interaction energy =  0.19764417639302778     
+ d= 0,ls=0.0,diis     3   -114.7901938367  5.41D-08  1.72D-05  1.51D-06    19.8
+ Nuclear repulsion energy =   40.241093685465529     
+ Bq nuclear interaction energy =  0.19764417639302778     
+ d= 0,ls=0.0,diis     4   -114.7901939894 -1.53D-07  3.91D-06  3.79D-08    19.9
+ Nuclear repulsion energy =   40.241093685465529     
+ Bq nuclear interaction energy =  0.19764417639302778     
 
 
-         Total DFT energy =     -114.790193920191
-      One electron energy =     -237.076959315517
-           Coulomb energy =       96.362691674134
-    Exchange-Corr. energy =      -14.514649081115
- Nuclear repulsion energy =       40.438722802308
+         Total DFT energy =     -114.790193989364
+      One electron energy =     -237.076985076375
+           Coulomb energy =       96.362702903121
+    Exchange-Corr. energy =      -14.514649677969
+ Nuclear repulsion energy =       40.438737861859
 
- Numeric. integr. density =       17.999999330474
+ Numeric. integr. density =       17.999999332187
 
-     Total iterative time =      0.9s
+     Total iterative time =      0.2s
 
 
- Nuclear repulsion energy =   40.241081922962138     
- Bq nuclear interaction energy =  0.19764087934559466     
- Bq nuclear interaction energy =  0.19764087934559466     
+ Nuclear repulsion energy =   40.241093685465529     
+ Bq nuclear interaction energy =  0.19764417639302778     
+ Bq nuclear interaction energy =  0.19764417639302778     
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                      -114.790193920 (-.301382E+06  kjoule/mol)
- quantum energy adjusted             -114.790193920 (-.301382E+06  kjoule/mol)
- quantum energy internal             -114.772883373 (-.301336E+06  kjoule/mol)
- Bq-nuclear energy                      0.197640879 (0.518906E+03  kjoule/mol)
- Bq-electron energy                    -0.214951426 (-.564355E+03  kjoule/mol)
- classical energy                       0.685801274 (0.180057E+04  kjoule/mol)
- total qmmm energy                   -114.104392646 (-.299581E+06  kjoule/mol)
+ quantum energy                      -114.790193989 (-.301382E+06  kjoule/mol)
+ quantum energy adjusted             -114.790193989 (-.301382E+06  kjoule/mol)
+ quantum energy internal             -114.772883366 (-.301336E+06  kjoule/mol)
+ Bq-nuclear energy                      0.197644176 (0.518915E+03  kjoule/mol)
+ Bq-electron energy                    -0.214954799 (-.564364E+03  kjoule/mol)
+ classical energy                       0.685801236 (0.180057E+04  kjoule/mol)
+ total qmmm energy                   -114.104392753 (-.299581E+06  kjoule/mol)
 ------------------------------------------------------------------------
 
  Line search: 
@@ -4928,12 +5283,12 @@ mpirun: Forwarding signal 18 to job
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 C                    6.0000     1.10275269     1.65140752    -0.07704664
-    2 H                    1.0000     2.00272352     1.04737599    -0.29668366
-    3 H                    1.0000     0.93423166     2.26799053    -0.98584311
-    4 O                    8.0000     1.40794045     2.42618748     1.05950957
-    5 H                    1.0000     0.67963786     3.06760892     1.17304898
-    6 C                   -0.0249    -0.08790081     0.67745634     0.13873134
+    1 C                    6.0000     1.10275257     1.65140812    -0.07704596
+    2 H                    1.0000     2.00272410     1.04737755    -0.29668924
+    3 H                    1.0000     0.93423006     2.26799244    -0.98583963
+    4 O                    8.0000     1.40794541     2.42618026     1.05951457
+    5 H                    1.0000     0.67964587     3.06760297     1.17305699
+    6 C                   -0.0249    -0.08789916     0.67745630     0.13873180
 
       Atomic Mass 
       ----------- 
@@ -4943,79 +5298,90 @@ mpirun: Forwarding signal 18 to job
       O                 15.994910
 
 
- Effective nuclear repulsion energy (a.u.)      34.4376561956
+ Effective nuclear repulsion energy (a.u.)      34.4376573549
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    40.6268817761    67.4330798447    14.9304689718
+    40.6269684914    67.4329729316    14.9305633494
 
  Total number of active Bq charges                    41
  frozen_density,esp T T
  disabling frozen_density,esp due to active qm atoms
          6
    
-  C             1.102753        1.651408       -0.077047        17
-  H             2.002724        1.047376       -0.296684        18
-  H             0.934232        2.267991       -0.985843        19
-  O             1.407940        2.426187        1.059510        20
-  H             0.679638        3.067609        1.173049        21
-  H_L           0.258579        0.960876        0.075940        15
+  C             1.102753        1.651408       -0.077046        17
+  H             2.002724        1.047378       -0.296689        18
+  H             0.934230        2.267992       -0.985840        19
+  O             1.407945        2.426180        1.059515        20
+  H             0.679646        3.067603        1.173057        21
+  H_L           0.258580        0.960876        0.075940        15
 
                                  NWChem DFT Module
                                  -----------------
 
 
 
- Nuclear repulsion energy =   40.248464923608744     
- Bq nuclear interaction energy =  0.19699749195603233     
+ Nuclear repulsion energy =   40.248469040796309     
+ Bq nuclear interaction energy =  0.19700104286886516     
   Caching 1-el integrals 
- Nuclear repulsion energy =   40.248464923608744     
- Bq nuclear interaction energy =  0.19699749195603233     
- Nuclear repulsion energy =   40.248464923608744     
- Bq nuclear interaction energy =  0.19699749195603233     
-   Time after variat. SCF:     67.5
-   Time prior to 1st pass:     67.5
- Nuclear repulsion energy =   40.248464923608744     
- Bq nuclear interaction energy =  0.19699749195603233     
- Nuclear repulsion energy =   40.248464923608744     
- Bq nuclear interaction energy =  0.19699749195603233     
- Nuclear repulsion energy =   40.248464923608744     
- Bq nuclear interaction energy =  0.19699749195603233     
- Nuclear repulsion energy =   40.248464923608744     
- Bq nuclear interaction energy =  0.19699749195603233     
- Nuclear repulsion energy =   40.248464923608744     
- Bq nuclear interaction energy =  0.19699749195603233     
+ Nuclear repulsion energy =   40.248469040796309     
+ Bq nuclear interaction energy =  0.19700104286886516     
+ Nuclear repulsion energy =   40.248469040796309     
+ Bq nuclear interaction energy =  0.19700104286886516     
+   Time after variat. SCF:     20.1
+   Time prior to 1st pass:     20.1
+ Nuclear repulsion energy =   40.248469040796309     
+ Bq nuclear interaction energy =  0.19700104286886516     
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                  18
+          Stack Space remaining (MW):       40.76            40755596
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -114.7901740535 -1.55D+02  1.75D-04  2.71D-05    20.1
+ Nuclear repulsion energy =   40.248469040796309     
+ Bq nuclear interaction energy =  0.19700104286886516     
+ d= 0,ls=0.0,diis     2   -114.7901807724 -6.72D-06  3.54D-05  9.31D-07    20.2
+ Nuclear repulsion energy =   40.248469040796309     
+ Bq nuclear interaction energy =  0.19700104286886516     
+ d= 0,ls=0.0,diis     3   -114.7901807257  4.66D-08  1.87D-05  1.66D-06    20.2
+ Nuclear repulsion energy =   40.248469040796309     
+ Bq nuclear interaction energy =  0.19700104286886516     
+ d= 0,ls=0.0,diis     4   -114.7901808880 -1.62D-07  4.64D-06  6.10D-08    20.2
+ Nuclear repulsion energy =   40.248469040796309     
+ Bq nuclear interaction energy =  0.19700104286886516     
 
 
-         Total DFT energy =     -114.790180836884
-      One electron energy =     -237.091364400156
-           Coulomb energy =       96.370316925898
-    Exchange-Corr. energy =      -14.514595778191
- Nuclear repulsion energy =       40.445462415565
+         Total DFT energy =     -114.790180888030
+      One electron energy =     -237.091375092814
+           Coulomb energy =       96.370320527158
+    Exchange-Corr. energy =      -14.514596406040
+ Nuclear repulsion energy =       40.445470083665
 
- Numeric. integr. density =       17.999999197488
+ Numeric. integr. density =       17.999999199168
 
-     Total iterative time =      0.9s
+     Total iterative time =      0.2s
 
 
- Nuclear repulsion energy =   40.248464923608744     
- Bq nuclear interaction energy =  0.19699749195603233     
+ Nuclear repulsion energy =   40.248469040796309     
+ Bq nuclear interaction energy =  0.19700104286886516     
 
 
                          DFT ENERGY GRADIENTS
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 C       2.083900   3.120708  -0.145597   -0.014078  -0.008623   0.005584
-   2 H       3.784599   1.979254  -0.560651    0.002809   0.002274   0.000576
-   3 H       1.765442   4.285881  -1.862973   -0.000274  -0.000018  -0.000486
-   4 O       2.660622   4.584830   2.002183    0.003124   0.003221  -0.003919
-   5 H       1.284329   5.796940   2.216741   -0.000194   0.000022   0.000056
-   6 H_L     0.488644   1.815793   0.143506    0.024242   0.020510  -0.009338
+   1 C       2.083900   3.120709  -0.145596   -0.014079  -0.008622   0.005584
+   2 H       3.784600   1.979257  -0.560661    0.002809   0.002274   0.000576
+   3 H       1.765439   4.285884  -1.862967   -0.000274  -0.000019  -0.000485
+   4 O       2.660631   4.584816   2.002192    0.003124   0.003221  -0.003919
+   5 H       1.284344   5.796929   2.216756   -0.000193   0.000021   0.000055
+   6 H_L     0.488646   1.815793   0.143507    0.024242   0.020510  -0.009338
 
- Bq nuclear interaction energy =  0.19699749195603233     
+ Bq nuclear interaction energy =  0.19700104286886516     
               Calculating forces on classical charges
               ---------------------------------------
  Total number of charges                   41
@@ -5028,19 +5394,19 @@ mpirun: Forwarding signal 18 to job
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                      -114.790180837 (-.301382E+06  kjoule/mol)
- quantum energy adjusted             -114.790180837 (-.301382E+06  kjoule/mol)
- quantum energy internal             -114.772898338 (-.301336E+06  kjoule/mol)
- Bq-nuclear energy                      0.196997492 (0.517217E+03  kjoule/mol)
- Bq-electron energy                    -0.214279991 (-.562592E+03  kjoule/mol)
- classical energy                       0.685785969 (0.180053E+04  kjoule/mol)
- total qmmm energy                   -114.104394868 (-.299581E+06  kjoule/mol)
+ quantum energy                      -114.790180888 (-.301382E+06  kjoule/mol)
+ quantum energy adjusted             -114.790180888 (-.301382E+06  kjoule/mol)
+ quantum energy internal             -114.772898303 (-.301336E+06  kjoule/mol)
+ Bq-nuclear energy                      0.197001043 (0.517226E+03  kjoule/mol)
+ Bq-electron energy                    -0.214283628 (-.562602E+03  kjoule/mol)
+ classical energy                       0.685785909 (0.180053E+04  kjoule/mol)
+ total qmmm energy                   -114.104394979 (-.299581E+06  kjoule/mol)
 ------------------------------------------------------------------------
 
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    5    -114.10439487 -7.3D-06  0.00201  0.00081  0.00783  0.01578     69.3
+@    5    -114.10439498 -7.3D-06  0.00201  0.00081  0.00783  0.01579     20.5
                                                                     
 
 
@@ -5051,7 +5417,7 @@ mpirun: Forwarding signal 18 to job
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    5    -114.10439487 -7.3D-06  0.00201  0.00081  0.00783  0.01578     69.3
+@    5    -114.10439498 -7.3D-06  0.00201  0.00081  0.00783  0.01579     20.5
                                                                     
 
 
@@ -5063,12 +5429,12 @@ mpirun: Forwarding signal 18 to job
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 C                    6.0000     1.10275269     1.65140752    -0.07704664
-    2 H                    1.0000     2.00272352     1.04737599    -0.29668366
-    3 H                    1.0000     0.93423166     2.26799053    -0.98584311
-    4 O                    8.0000     1.40794045     2.42618748     1.05950957
-    5 H                    1.0000     0.67963786     3.06760892     1.17304898
-    6 C                   -0.0249    -0.08790081     0.67745634     0.13873134
+    1 C                    6.0000     1.10275257     1.65140812    -0.07704596
+    2 H                    1.0000     2.00272410     1.04737755    -0.29668924
+    3 H                    1.0000     0.93423006     2.26799244    -0.98583963
+    4 O                    8.0000     1.40794541     2.42618026     1.05951457
+    5 H                    1.0000     0.67964587     3.06760297     1.17305699
+    6 C                   -0.0249    -0.08789916     0.67745630     0.13873180
 
       Atomic Mass 
       ----------- 
@@ -5078,13 +5444,13 @@ mpirun: Forwarding signal 18 to job
       O                 15.994910
 
 
- Effective nuclear repulsion energy (a.u.)      34.4376561956
+ Effective nuclear repulsion energy (a.u.)      34.4376573549
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    40.6268817761    67.4330798447    14.9304689718
+    40.6269684914    67.4329729316    14.9305633494
 
  ==============================================================================
                                 internuclear distances
@@ -5092,10 +5458,10 @@ mpirun: Forwarding signal 18 to job
        center one      |      center two      | atomic units |  angstroms
  ------------------------------------------------------------------------------
     2 H                |   1 C                |     2.08987  |     1.10591
-    3 H                |   1 C                |     2.09963  |     1.11107
+    3 H                |   1 C                |     2.09962  |     1.11107
     4 O                |   1 C                |     2.66256  |     1.40897
     5 H                |   4 O                |     1.84646  |     0.97711
-    6 C                |   1 C                |     2.93535  |     1.55332
+    6 C                |   1 C                |     2.93534  |     1.55332
  ------------------------------------------------------------------------------
                          number of included internuclear distances:          5
  ==============================================================================
@@ -5137,12 +5503,12 @@ At X0         0 variables are exactly at the bounds
  frozen_density,esp T T
          6
    
-  C             1.102753        1.651408       -0.077047        17
-  H             2.002724        1.047376       -0.296684        18
-  H             0.934232        2.267991       -0.985843        19
-  O             1.407940        2.426187        1.059510        20
-  H             0.679638        3.067609        1.173049        21
-  H_L           0.258579        0.960876        0.075940        15
+  C             1.102753        1.651408       -0.077046        17
+  H             2.002724        1.047378       -0.296689        18
+  H             0.934230        2.267992       -0.985840        19
+  O             1.407945        2.426180        1.059515        20
+  H             0.679646        3.067603        1.173057        21
+  H_L           0.258580        0.960876        0.075940        15
  redoing esp charges
 
 
@@ -5180,227 +5546,227 @@ At X0         0 variables are exactly at the bounds
                                                         
  
     1 C     0.110275    0.165141   -0.007705    0.156955
-    2 H     0.200272    0.104738   -0.029668    0.085395
+    2 H     0.200272    0.104738   -0.029669    0.085395
     3 H     0.093423    0.226799   -0.098584    0.017217
-    4 O     0.140794    0.242619    0.105951   -0.623137
-    5 H     0.067964    0.306761    0.117305    0.399511
+    4 O     0.140795    0.242618    0.105951   -0.623137
+    5 H     0.067965    0.306760    0.117306    0.399510
     6 H_    0.025858    0.096088    0.007594   -0.035940
                                             ------------
-                                               -0.000000
+                                                0.000000
 
- Dipole moment                                  0.684768
+ Dipole moment                                  0.684769
 
- Quadrupole moment Qxx                         -1.659288
-                   Qyy                          1.185353
-                   Qzz                          0.473934
+ Quadrupole moment Qxx                         -1.659304
+                   Qyy                          1.185325
+                   Qzz                          0.473979
 
- RMS deviation kJ/mol                           0.263342
+ RMS deviation kJ/mol                           0.263341
 
- RRMS %                                        22.984540
-   2.0839004255962723        3.1207077039119757      -0.14559703603032051       0.15695526814227234     
-   3.7845986865125849        1.9792536249342250      -0.56065083086010437        8.5395026587221312E-002
-   1.7654418496840876        4.2858806396639233       -1.8629733456471222        1.7216675764179845E-002
-   2.6606216563498344        4.5848295252027569        2.0021827640747660      -0.62313748676830205     
-   1.2843293354167351        5.7969403054222539        2.2167411411632587       0.39951063316150337     
-  0.48864414140388290        1.8157925948528753       0.14350569939765348       -3.5940116886875373E-002
+ RRMS %                                        22.984489
+   2.0839001909928561        3.1207088425587810      -0.14559576089126366       0.15695457328817763     
+   3.7845997705658134        1.9792565824566077      -0.56066136560593272        8.5394927483050997E-002
+   1.7654388265870287        4.2858842631916065       -1.8629667731338684        1.7216912484215197E-002
+   2.6606310326229110        4.5848158902438909        2.0021922097030544      -0.62313678723526145     
+   1.2843444646480100        5.7969290573574481        2.2167562863740358       0.39951002052424667     
+  0.48864627719499421        1.8157928768780303       0.14350667551574472       -3.5939646544427717E-002
  using old esp charges
  using old esp charges
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                        -0.007507661 (-.197114E+02  kjoule/mol)
- quantum energy adjusted               -0.007507661 (-.197114E+02  kjoule/mol)
- quantum energy internal                0.206772330 (0.542881E+03  kjoule/mol)
+ quantum energy                        -0.007507696 (-.197115E+02  kjoule/mol)
+ quantum energy adjusted               -0.007507696 (-.197115E+02  kjoule/mol)
+ quantum energy internal                0.206775932 (0.542890E+03  kjoule/mol)
  Bq-nuclear energy                      0.000000000 (0.000000E+00  kjoule/mol)
- Bq-electron energy                    -0.214279991 (-.562592E+03  kjoule/mol)
- classical energy                       0.685785969 (0.180053E+04  kjoule/mol)
- total qmmm energy                      0.678278308 (0.178082E+04  kjoule/mol)
+ Bq-electron energy                    -0.214283628 (-.562602E+03  kjoule/mol)
+ classical energy                       0.685785909 (0.180053E+04  kjoule/mol)
+ total qmmm energy                      0.678278213 (0.178082E+04  kjoule/mol)
 ------------------------------------------------------------------------
 
 
-At iterate    0    f=  6.78278D-01    |proj g|=  1.88127D-02
+At iterate    0    f=  6.78278D-01    |proj g|=  1.88129D-02
  Total number of active Bq charges                    28
  frozen_density,esp T T
          6
    
-  C             1.102753        1.651408       -0.077047        17
-  H             2.002724        1.047376       -0.296684        18
-  H             0.934232        2.267991       -0.985843        19
-  O             1.407940        2.426187        1.059510        20
-  H             0.679638        3.067609        1.173049        21
-  H_L           0.258579        0.960876        0.075940        15
+  C             1.102753        1.651408       -0.077046        17
+  H             2.002724        1.047378       -0.296689        18
+  H             0.934230        2.267992       -0.985840        19
+  O             1.407945        2.426180        1.059515        20
+  H             0.679646        3.067603        1.173057        21
+  H_L           0.258580        0.960876        0.075940        15
  using old esp charges
  using old esp charges
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                        -0.007355163 (-.193110E+02  kjoule/mol)
- quantum energy adjusted               -0.007355163 (-.193110E+02  kjoule/mol)
- quantum energy internal                0.206924828 (0.543281E+03  kjoule/mol)
+ quantum energy                        -0.007355236 (-.193112E+02  kjoule/mol)
+ quantum energy adjusted               -0.007355236 (-.193112E+02  kjoule/mol)
+ quantum energy internal                0.206928392 (0.543290E+03  kjoule/mol)
  Bq-nuclear energy                      0.000000000 (0.000000E+00  kjoule/mol)
- Bq-electron energy                    -0.214279991 (-.562592E+03  kjoule/mol)
- classical energy                       1.049667019 (0.275590E+04  kjoule/mol)
- total qmmm energy                      1.042311856 (0.273659E+04  kjoule/mol)
+ Bq-electron energy                    -0.214283628 (-.562602E+03  kjoule/mol)
+ classical energy                       1.049672756 (0.275592E+04  kjoule/mol)
+ total qmmm energy                      1.042317520 (0.273660E+04  kjoule/mol)
 ------------------------------------------------------------------------
 
  Total number of active Bq charges                    28
  frozen_density,esp T T
          6
    
-  C             1.102753        1.651408       -0.077047        17
-  H             2.002724        1.047376       -0.296684        18
-  H             0.934232        2.267991       -0.985843        19
-  O             1.407940        2.426187        1.059510        20
-  H             0.679638        3.067609        1.173049        21
-  H_L           0.258579        0.960876        0.075940        15
+  C             1.102753        1.651408       -0.077046        17
+  H             2.002724        1.047378       -0.296689        18
+  H             0.934230        2.267992       -0.985840        19
+  O             1.407945        2.426180        1.059515        20
+  H             0.679646        3.067603        1.173057        21
+  H_L           0.258580        0.960876        0.075940        15
  using old esp charges
  using old esp charges
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                        -0.007499138 (-.196890E+02  kjoule/mol)
- quantum energy adjusted               -0.007499138 (-.196890E+02  kjoule/mol)
- quantum energy internal                0.206780853 (0.542903E+03  kjoule/mol)
+ quantum energy                        -0.007499174 (-.196891E+02  kjoule/mol)
+ quantum energy adjusted               -0.007499174 (-.196891E+02  kjoule/mol)
+ quantum energy internal                0.206784454 (0.542913E+03  kjoule/mol)
  Bq-nuclear energy                      0.000000000 (0.000000E+00  kjoule/mol)
- Bq-electron energy                    -0.214279991 (-.562592E+03  kjoule/mol)
- classical energy                       0.684800498 (0.179794E+04  kjoule/mol)
- total qmmm energy                      0.677301359 (0.177825E+04  kjoule/mol)
+ Bq-electron energy                    -0.214283628 (-.562602E+03  kjoule/mol)
+ classical energy                       0.684800459 (0.179794E+04  kjoule/mol)
+ total qmmm energy                      0.677301284 (0.177825E+04  kjoule/mol)
 ------------------------------------------------------------------------
 
 
-At iterate    1    f=  6.77301D-01    |proj g|=  1.31190D-02
+At iterate    1    f=  6.77301D-01    |proj g|=  1.31191D-02
 
 @ Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
 @ ---- ---------------- -------- -------- -------- -------- -------- --------
-@    1       0.67730136  6.8D-01  0.01312  0.00327  0.00537  0.02336     69.5
+@    1       0.67730128  6.8D-01  0.01312  0.00327  0.00537  0.02336     20.8
                                                                     
 
  Total number of active Bq charges                    28
  frozen_density,esp T T
          6
    
-  C             1.102753        1.651408       -0.077047        17
-  H             2.002724        1.047376       -0.296684        18
-  H             0.934232        2.267991       -0.985843        19
-  O             1.407940        2.426187        1.059510        20
-  H             0.679638        3.067609        1.173049        21
-  H_L           0.258579        0.960876        0.075940        15
+  C             1.102753        1.651408       -0.077046        17
+  H             2.002724        1.047378       -0.296689        18
+  H             0.934230        2.267992       -0.985840        19
+  O             1.407945        2.426180        1.059515        20
+  H             0.679646        3.067603        1.173057        21
+  H_L           0.258580        0.960876        0.075940        15
  using old esp charges
  using old esp charges
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                        -0.007484111 (-.196495E+02  kjoule/mol)
- quantum energy adjusted               -0.007484111 (-.196495E+02  kjoule/mol)
- quantum energy internal                0.206795879 (0.542943E+03  kjoule/mol)
+ quantum energy                        -0.007484149 (-.196496E+02  kjoule/mol)
+ quantum energy adjusted               -0.007484149 (-.196496E+02  kjoule/mol)
+ quantum energy internal                0.206799479 (0.542952E+03  kjoule/mol)
  Bq-nuclear energy                      0.000000000 (0.000000E+00  kjoule/mol)
- Bq-electron energy                    -0.214279991 (-.562592E+03  kjoule/mol)
- classical energy                       0.684179061 (0.179631E+04  kjoule/mol)
- total qmmm energy                      0.676694949 (0.177666E+04  kjoule/mol)
+ Bq-electron energy                    -0.214283628 (-.562602E+03  kjoule/mol)
+ classical energy                       0.684179043 (0.179631E+04  kjoule/mol)
+ total qmmm energy                      0.676694895 (0.177666E+04  kjoule/mol)
 ------------------------------------------------------------------------
 
 
-At iterate    2    f=  6.76695D-01    |proj g|=  1.06485D-02
+At iterate    2    f=  6.76695D-01    |proj g|=  1.06487D-02
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    2       0.67669495 -6.1D-04  0.01065  0.00248  0.00326  0.01386     69.5
+@    2       0.67669489 -6.1D-04  0.01065  0.00248  0.00326  0.01386     20.9
                                                                     
 
  Total number of active Bq charges                    28
  frozen_density,esp T T
          6
    
-  C             1.102753        1.651408       -0.077047        17
-  H             2.002724        1.047376       -0.296684        18
-  H             0.934232        2.267991       -0.985843        19
-  O             1.407940        2.426187        1.059510        20
-  H             0.679638        3.067609        1.173049        21
-  H_L           0.258579        0.960876        0.075940        15
+  C             1.102753        1.651408       -0.077046        17
+  H             2.002724        1.047378       -0.296689        18
+  H             0.934230        2.267992       -0.985840        19
+  O             1.407945        2.426180        1.059515        20
+  H             0.679646        3.067603        1.173057        21
+  H_L           0.258580        0.960876        0.075940        15
  using old esp charges
  using old esp charges
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                        -0.007462882 (-.195938E+02  kjoule/mol)
- quantum energy adjusted               -0.007462882 (-.195938E+02  kjoule/mol)
- quantum energy internal                0.206817109 (0.542998E+03  kjoule/mol)
+ quantum energy                        -0.007462922 (-.195939E+02  kjoule/mol)
+ quantum energy adjusted               -0.007462922 (-.195939E+02  kjoule/mol)
+ quantum energy internal                0.206820706 (0.543008E+03  kjoule/mol)
  Bq-nuclear energy                      0.000000000 (0.000000E+00  kjoule/mol)
- Bq-electron energy                    -0.214279991 (-.562592E+03  kjoule/mol)
- classical energy                       0.682887888 (0.179292E+04  kjoule/mol)
- total qmmm energy                      0.675425006 (0.177333E+04  kjoule/mol)
+ Bq-electron energy                    -0.214283628 (-.562602E+03  kjoule/mol)
+ classical energy                       0.682887871 (0.179292E+04  kjoule/mol)
+ total qmmm energy                      0.675424949 (0.177333E+04  kjoule/mol)
 ------------------------------------------------------------------------
 
 
-At iterate    3    f=  6.75425D-01    |proj g|=  6.54836D-03
+At iterate    3    f=  6.75425D-01    |proj g|=  6.54848D-03
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    3       0.67542501 -1.3D-03  0.00655  0.00212  0.01362  0.06162     69.5
+@    3       0.67542495 -1.3D-03  0.00655  0.00212  0.01362  0.06162     21.0
                                                                     
 
  Total number of active Bq charges                    28
  frozen_density,esp T T
          6
    
-  C             1.102753        1.651408       -0.077047        17
-  H             2.002724        1.047376       -0.296684        18
-  H             0.934232        2.267991       -0.985843        19
-  O             1.407940        2.426187        1.059510        20
-  H             0.679638        3.067609        1.173049        21
-  H_L           0.258579        0.960876        0.075940        15
+  C             1.102753        1.651408       -0.077046        17
+  H             2.002724        1.047378       -0.296689        18
+  H             0.934230        2.267992       -0.985840        19
+  O             1.407945        2.426180        1.059515        20
+  H             0.679646        3.067603        1.173057        21
+  H_L           0.258580        0.960876        0.075940        15
  using old esp charges
  using old esp charges
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                        -0.007448148 (-.195551E+02  kjoule/mol)
- quantum energy adjusted               -0.007448148 (-.195551E+02  kjoule/mol)
- quantum energy internal                0.206831843 (0.543037E+03  kjoule/mol)
+ quantum energy                        -0.007448190 (-.195552E+02  kjoule/mol)
+ quantum energy adjusted               -0.007448190 (-.195552E+02  kjoule/mol)
+ quantum energy internal                0.206835438 (0.543046E+03  kjoule/mol)
  Bq-nuclear energy                      0.000000000 (0.000000E+00  kjoule/mol)
- Bq-electron energy                    -0.214279991 (-.562592E+03  kjoule/mol)
- classical energy                       0.682239316 (0.179122E+04  kjoule/mol)
- total qmmm energy                      0.674791168 (0.177166E+04  kjoule/mol)
+ Bq-electron energy                    -0.214283628 (-.562602E+03  kjoule/mol)
+ classical energy                       0.682239295 (0.179122E+04  kjoule/mol)
+ total qmmm energy                      0.674791105 (0.177166E+04  kjoule/mol)
 ------------------------------------------------------------------------
 
 
-At iterate    4    f=  6.74791D-01    |proj g|=  1.90187D-02
+At iterate    4    f=  6.74791D-01    |proj g|=  1.90188D-02
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    4       0.67479117 -6.3D-04  0.01902  0.00358  0.01024  0.03361     69.5
+@    4       0.67479110 -6.3D-04  0.01902  0.00358  0.01024  0.03361     21.1
                                                                     
 
  Total number of active Bq charges                    28
  frozen_density,esp T T
          6
    
-  C             1.102753        1.651408       -0.077047        17
-  H             2.002724        1.047376       -0.296684        18
-  H             0.934232        2.267991       -0.985843        19
-  O             1.407940        2.426187        1.059510        20
-  H             0.679638        3.067609        1.173049        21
-  H_L           0.258579        0.960876        0.075940        15
+  C             1.102753        1.651408       -0.077046        17
+  H             2.002724        1.047378       -0.296689        18
+  H             0.934230        2.267992       -0.985840        19
+  O             1.407945        2.426180        1.059515        20
+  H             0.679646        3.067603        1.173057        21
+  H_L           0.258580        0.960876        0.075940        15
  using old esp charges
  using old esp charges
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                        -0.007448964 (-.195573E+02  kjoule/mol)
- quantum energy adjusted               -0.007448964 (-.195573E+02  kjoule/mol)
- quantum energy internal                0.206831027 (0.543035E+03  kjoule/mol)
+ quantum energy                        -0.007449006 (-.195574E+02  kjoule/mol)
+ quantum energy adjusted               -0.007449006 (-.195574E+02  kjoule/mol)
+ quantum energy internal                0.206834623 (0.543044E+03  kjoule/mol)
  Bq-nuclear energy                      0.000000000 (0.000000E+00  kjoule/mol)
- Bq-electron energy                    -0.214279991 (-.562592E+03  kjoule/mol)
- classical energy                       0.681421486 (0.178907E+04  kjoule/mol)
- total qmmm energy                      0.673972522 (0.176951E+04  kjoule/mol)
+ Bq-electron energy                    -0.214283628 (-.562602E+03  kjoule/mol)
+ classical energy                       0.681421455 (0.178907E+04  kjoule/mol)
+ total qmmm energy                      0.673972450 (0.176951E+04  kjoule/mol)
 ------------------------------------------------------------------------
 
 
-At iterate    5    f=  6.73973D-01    |proj g|=  1.55217D-02
+At iterate    5    f=  6.73972D-01    |proj g|=  1.55217D-02
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    5       0.67397252 -8.2D-04  0.01552  0.00321  0.00844  0.02881     69.5
+@    5       0.67397245 -8.2D-04  0.01552  0.00321  0.00844  0.02881     21.2
                                                                     
 
 @
@@ -5414,213 +5780,224 @@ At iterate    5    f=  6.73973D-01    |proj g|=  1.55217D-02
  frozen_density,esp T T
          6
    
-  C             1.102753        1.651408       -0.077047        17
-  H             2.002724        1.047376       -0.296684        18
-  H             0.934232        2.267991       -0.985843        19
-  O             1.407940        2.426187        1.059510        20
-  H             0.679638        3.067609        1.173049        21
-  H_L           0.258579        0.960876        0.075940        15
+  C             1.102753        1.651408       -0.077046        17
+  H             2.002724        1.047378       -0.296689        18
+  H             0.934230        2.267992       -0.985840        19
+  O             1.407945        2.426180        1.059515        20
+  H             0.679646        3.067603        1.173057        21
+  H_L           0.258580        0.960876        0.075940        15
  using old esp charges
  using old esp charges
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                         0.002717099 (0.713374E+01  kjoule/mol)
- quantum energy adjusted                0.002717099 (0.713374E+01  kjoule/mol)
- quantum energy internal                0.216997090 (0.569726E+03  kjoule/mol)
+ quantum energy                         0.002717088 (0.713372E+01  kjoule/mol)
+ quantum energy adjusted                0.002717088 (0.713372E+01  kjoule/mol)
+ quantum energy internal                0.217000717 (0.569735E+03  kjoule/mol)
  Bq-nuclear energy                      0.000000000 (0.000000E+00  kjoule/mol)
- Bq-electron energy                    -0.214279991 (-.562592E+03  kjoule/mol)
- classical energy                       0.681938606 (0.179043E+04  kjoule/mol)
- total qmmm energy                      0.684655704 (0.179756E+04  kjoule/mol)
+ Bq-electron energy                    -0.214283628 (-.562602E+03  kjoule/mol)
+ classical energy                       0.681938576 (0.179043E+04  kjoule/mol)
+ total qmmm energy                      0.684655664 (0.179756E+04  kjoule/mol)
 ------------------------------------------------------------------------
 
  Total number of active Bq charges                    12
  frozen_density,esp T T
          6
    
-  C             1.102753        1.651408       -0.077047        17
-  H             2.002724        1.047376       -0.296684        18
-  H             0.934232        2.267991       -0.985843        19
-  O             1.407940        2.426187        1.059510        20
-  H             0.679638        3.067609        1.173049        21
-  H_L           0.258579        0.960876        0.075940        15
+  C             1.102753        1.651408       -0.077046        17
+  H             2.002724        1.047378       -0.296689        18
+  H             0.934230        2.267992       -0.985840        19
+  O             1.407945        2.426180        1.059515        20
+  H             0.679646        3.067603        1.173057        21
+  H_L           0.258580        0.960876        0.075940        15
  using old esp charges
  using old esp charges
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                         0.002710194 (0.711561E+01  kjoule/mol)
- quantum energy adjusted                0.002710194 (0.711561E+01  kjoule/mol)
- quantum energy internal                0.216990185 (0.569708E+03  kjoule/mol)
+ quantum energy                         0.002710184 (0.711559E+01  kjoule/mol)
+ quantum energy adjusted                0.002710184 (0.711559E+01  kjoule/mol)
+ quantum energy internal                0.216993813 (0.569717E+03  kjoule/mol)
  Bq-nuclear energy                      0.000000000 (0.000000E+00  kjoule/mol)
- Bq-electron energy                    -0.214279991 (-.562592E+03  kjoule/mol)
- classical energy                       0.681675541 (0.178974E+04  kjoule/mol)
- total qmmm energy                      0.684385734 (0.179685E+04  kjoule/mol)
+ Bq-electron energy                    -0.214283628 (-.562602E+03  kjoule/mol)
+ classical energy                       0.681675509 (0.178974E+04  kjoule/mol)
+ total qmmm energy                      0.684385693 (0.179685E+04  kjoule/mol)
 ------------------------------------------------------------------------
 
-@    1       0.68438573 -2.7D-04  0.00000  0.01880  0.02515
+@    1       0.68438569 -2.7D-04  0.00000  0.01880  0.02515
  Total number of active Bq charges                    12
  frozen_density,esp T T
          6
    
-  C             1.102753        1.651408       -0.077047        17
-  H             2.002724        1.047376       -0.296684        18
-  H             0.934232        2.267991       -0.985843        19
-  O             1.407940        2.426187        1.059510        20
-  H             0.679638        3.067609        1.173049        21
-  H_L           0.258579        0.960876        0.075940        15
+  C             1.102753        1.651408       -0.077046        17
+  H             2.002724        1.047378       -0.296689        18
+  H             0.934230        2.267992       -0.985840        19
+  O             1.407945        2.426180        1.059515        20
+  H             0.679646        3.067603        1.173057        21
+  H_L           0.258580        0.960876        0.075940        15
  using old esp charges
  using old esp charges
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                         0.002701080 (0.709168E+01  kjoule/mol)
- quantum energy adjusted                0.002701080 (0.709168E+01  kjoule/mol)
- quantum energy internal                0.216981071 (0.569684E+03  kjoule/mol)
+ quantum energy                         0.002701070 (0.709166E+01  kjoule/mol)
+ quantum energy adjusted                0.002701070 (0.709166E+01  kjoule/mol)
+ quantum energy internal                0.216984698 (0.569693E+03  kjoule/mol)
  Bq-nuclear energy                      0.000000000 (0.000000E+00  kjoule/mol)
- Bq-electron energy                    -0.214279991 (-.562592E+03  kjoule/mol)
- classical energy                       0.681458424 (0.178917E+04  kjoule/mol)
- total qmmm energy                      0.684159504 (0.179626E+04  kjoule/mol)
+ Bq-electron energy                    -0.214283628 (-.562602E+03  kjoule/mol)
+ classical energy                       0.681458393 (0.178917E+04  kjoule/mol)
+ total qmmm energy                      0.684159463 (0.179626E+04  kjoule/mol)
 ------------------------------------------------------------------------
 
-@    2       0.68415950 -2.3D-04  0.00000  0.01881  0.02903
+@    2       0.68415946 -2.3D-04  0.00000  0.01881  0.02903
  Total number of active Bq charges                    12
  frozen_density,esp T T
          6
    
-  C             1.102753        1.651408       -0.077047        17
-  H             2.002724        1.047376       -0.296684        18
-  H             0.934232        2.267991       -0.985843        19
-  O             1.407940        2.426187        1.059510        20
-  H             0.679638        3.067609        1.173049        21
-  H_L           0.258579        0.960876        0.075940        15
+  C             1.102753        1.651408       -0.077046        17
+  H             2.002724        1.047378       -0.296689        18
+  H             0.934230        2.267992       -0.985840        19
+  O             1.407945        2.426180        1.059515        20
+  H             0.679646        3.067603        1.173057        21
+  H_L           0.258580        0.960876        0.075940        15
  using old esp charges
  using old esp charges
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                         0.002687303 (0.705551E+01  kjoule/mol)
- quantum energy adjusted                0.002687303 (0.705551E+01  kjoule/mol)
- quantum energy internal                0.216967294 (0.569648E+03  kjoule/mol)
+ quantum energy                         0.002687295 (0.705549E+01  kjoule/mol)
+ quantum energy adjusted                0.002687295 (0.705549E+01  kjoule/mol)
+ quantum energy internal                0.216970923 (0.569657E+03  kjoule/mol)
  Bq-nuclear energy                      0.000000000 (0.000000E+00  kjoule/mol)
- Bq-electron energy                    -0.214279991 (-.562592E+03  kjoule/mol)
- classical energy                       0.681230137 (0.178857E+04  kjoule/mol)
- total qmmm energy                      0.683917441 (0.179563E+04  kjoule/mol)
+ Bq-electron energy                    -0.214283628 (-.562602E+03  kjoule/mol)
+ classical energy                       0.681230108 (0.178857E+04  kjoule/mol)
+ total qmmm energy                      0.683917403 (0.179563E+04  kjoule/mol)
 ------------------------------------------------------------------------
 
-@    3       0.68391744 -2.4D-04  0.00000  0.01883  0.03325
+@    3       0.68391740 -2.4D-04  0.00000  0.01883  0.03325
  Total number of active Bq charges                    12
  frozen_density,esp T T
          6
    
-  C             1.102753        1.651408       -0.077047        17
-  H             2.002724        1.047376       -0.296684        18
-  H             0.934232        2.267991       -0.985843        19
-  O             1.407940        2.426187        1.059510        20
-  H             0.679638        3.067609        1.173049        21
-  H_L           0.258579        0.960876        0.075940        15
+  C             1.102753        1.651408       -0.077046        17
+  H             2.002724        1.047378       -0.296689        18
+  H             0.934230        2.267992       -0.985840        19
+  O             1.407945        2.426180        1.059515        20
+  H             0.679646        3.067603        1.173057        21
+  H_L           0.258580        0.960876        0.075940        15
  using old esp charges
  using old esp charges
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                         0.002667465 (0.700343E+01  kjoule/mol)
- quantum energy adjusted                0.002667465 (0.700343E+01  kjoule/mol)
- quantum energy internal                0.216947456 (0.569596E+03  kjoule/mol)
+ quantum energy                         0.002667458 (0.700341E+01  kjoule/mol)
+ quantum energy adjusted                0.002667458 (0.700341E+01  kjoule/mol)
+ quantum energy internal                0.216951086 (0.569605E+03  kjoule/mol)
  Bq-nuclear energy                      0.000000000 (0.000000E+00  kjoule/mol)
- Bq-electron energy                    -0.214279991 (-.562592E+03  kjoule/mol)
- classical energy                       0.680995823 (0.178795E+04  kjoule/mol)
- total qmmm energy                      0.683663288 (0.179496E+04  kjoule/mol)
+ Bq-electron energy                    -0.214283628 (-.562602E+03  kjoule/mol)
+ classical energy                       0.680995796 (0.178795E+04  kjoule/mol)
+ total qmmm energy                      0.683663254 (0.179496E+04  kjoule/mol)
 ------------------------------------------------------------------------
 
-@    4       0.68366329 -2.5D-04  0.00000  0.01884  0.03770
+@    4       0.68366325 -2.5D-04  0.00000  0.01884  0.03770
  Total number of active Bq charges                    12
  frozen_density,esp T T
          6
    
-  C             1.102753        1.651408       -0.077047        17
-  H             2.002724        1.047376       -0.296684        18
-  H             0.934232        2.267991       -0.985843        19
-  O             1.407940        2.426187        1.059510        20
-  H             0.679638        3.067609        1.173049        21
-  H_L           0.258579        0.960876        0.075940        15
+  C             1.102753        1.651408       -0.077046        17
+  H             2.002724        1.047378       -0.296689        18
+  H             0.934230        2.267992       -0.985840        19
+  O             1.407945        2.426180        1.059515        20
+  H             0.679646        3.067603        1.173057        21
+  H_L           0.258580        0.960876        0.075940        15
  using old esp charges
  using old esp charges
 ------------------------------------------------------------------------
  QM/MM Energy
 ------------------------------------------------------------------------
- quantum energy                         0.002640049 (0.693145E+01  kjoule/mol)
- quantum energy adjusted                0.002640049 (0.693145E+01  kjoule/mol)
- quantum energy internal                0.216920040 (0.569524E+03  kjoule/mol)
+ quantum energy                         0.002640043 (0.693143E+01  kjoule/mol)
+ quantum energy adjusted                0.002640043 (0.693143E+01  kjoule/mol)
+ quantum energy internal                0.216923671 (0.569533E+03  kjoule/mol)
  Bq-nuclear energy                      0.000000000 (0.000000E+00  kjoule/mol)
- Bq-electron energy                    -0.214279991 (-.562592E+03  kjoule/mol)
- classical energy                       0.680682773 (0.178713E+04  kjoule/mol)
- total qmmm energy                      0.683322822 (0.179406E+04  kjoule/mol)
+ Bq-electron energy                    -0.214283628 (-.562602E+03  kjoule/mol)
+ classical energy                       0.680682746 (0.178713E+04  kjoule/mol)
+ total qmmm energy                      0.683322789 (0.179406E+04  kjoule/mol)
 ------------------------------------------------------------------------
 
-@    5       0.68332282 -3.4D-04  0.00000  0.01889  0.04223
+@    5       0.68332279 -3.4D-04  0.00000  0.01889  0.04223
  Total number of active Bq charges                    41
  frozen_density,esp T T
  disabling frozen_density,esp due to active qm atoms
          6
    
-  C             1.102753        1.651408       -0.077047        17
-  H             2.002724        1.047376       -0.296684        18
-  H             0.934232        2.267991       -0.985843        19
-  O             1.407940        2.426187        1.059510        20
-  H             0.679638        3.067609        1.173049        21
-  H_L           0.258579        0.960876        0.075940        15
+  C             1.102753        1.651408       -0.077046        17
+  H             2.002724        1.047378       -0.296689        18
+  H             0.934230        2.267992       -0.985840        19
+  O             1.407945        2.426180        1.059515        20
+  H             0.679646        3.067603        1.173057        21
+  H_L           0.258580        0.960876        0.075940        15
 
                                  NWChem DFT Module
                                  -----------------
 
 
 
- Nuclear repulsion energy =   40.248464923608744     
- Bq nuclear interaction energy =  0.18707537565053683     
+ Nuclear repulsion energy =   40.248469040796309     
+ Bq nuclear interaction energy =  0.18707655314478788     
   Caching 1-el integrals 
- Nuclear repulsion energy =   40.248464923608744     
- Bq nuclear interaction energy =  0.18707537565053683     
- Nuclear repulsion energy =   40.248464923608744     
- Bq nuclear interaction energy =  0.18707537565053683     
-   Time after variat. SCF:     69.6
-   Time prior to 1st pass:     69.6
- Nuclear repulsion energy =   40.248464923608744     
- Bq nuclear interaction energy =  0.18707537565053683     
- Nuclear repulsion energy =   40.248464923608744     
- Bq nuclear interaction energy =  0.18707537565053683     
- Nuclear repulsion energy =   40.248464923608744     
- Bq nuclear interaction energy =  0.18707537565053683     
- Nuclear repulsion energy =   40.248464923608744     
- Bq nuclear interaction energy =  0.18707537565053683     
- Nuclear repulsion energy =   40.248464923608744     
- Bq nuclear interaction energy =  0.18707537565053683     
+ Nuclear repulsion energy =   40.248469040796309     
+ Bq nuclear interaction energy =  0.18707655314478788     
+ Nuclear repulsion energy =   40.248469040796309     
+ Bq nuclear interaction energy =  0.18707655314478788     
+   Time after variat. SCF:     21.8
+   Time prior to 1st pass:     21.8
+ Nuclear repulsion energy =   40.248469040796309     
+ Bq nuclear interaction energy =  0.18707655314478788     
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        0.00                  88
+          Stack Space remaining (MW):       40.76            40755596
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -114.7900825323 -1.55D+02  2.99D-04  1.34D-05    21.9
+ Nuclear repulsion energy =   40.248469040796309     
+ Bq nuclear interaction energy =  0.18707655314478788     
+ d= 0,ls=0.0,diis     2   -114.7900858185 -3.29D-06  5.60D-05  2.89D-06    21.9
+ Nuclear repulsion energy =   40.248469040796309     
+ Bq nuclear interaction energy =  0.18707655314478788     
+ d= 0,ls=0.0,diis     3   -114.7900861013 -2.83D-07  2.16D-05  1.23D-06    22.0
+ Nuclear repulsion energy =   40.248469040796309     
+ Bq nuclear interaction energy =  0.18707655314478788     
+ d= 0,ls=0.0,diis     4   -114.7900862099 -1.09D-07  5.85D-06  1.48D-07    22.0
+ Nuclear repulsion energy =   40.248469040796309     
+ Bq nuclear interaction energy =  0.18707655314478788     
 
 
-         Total DFT energy =     -114.790086163863
-      One electron energy =     -237.078286422614
-           Coulomb energy =       96.367081915295
-    Exchange-Corr. energy =      -14.514421955803
- Nuclear repulsion energy =       40.435540299259
+         Total DFT energy =     -114.790086209853
+      One electron energy =     -237.078294369994
+           Coulomb energy =       96.367085120454
+    Exchange-Corr. energy =      -14.514422554254
+ Nuclear repulsion energy =       40.435545593941
 
- Numeric. integr. density =       17.999999192594
+ Numeric. integr. density =       17.999999194270
 
-     Total iterative time =      0.9s
+     Total iterative time =      0.2s
 
 
- Nuclear repulsion energy =   40.248464923608744     
- Bq nuclear interaction energy =  0.18707537565053683     
- Bq nuclear interaction energy =  0.18707537565053683     
+ Nuclear repulsion energy =   40.248469040796309     
+ Bq nuclear interaction energy =  0.18707655314478788     
+ Bq nuclear interaction energy =  0.18707655314478788     
 @------------------------------------------------------------------------
 @ QM/MM Energy
 @------------------------------------------------------------------------
-@ quantum energy                     -114.790086164 (-.301381E+06  kjoule/mol)
-@ quantum energy adjusted            -114.790086164 (-.301381E+06  kjoule/mol)
-@ quantum energy internal            -114.772848443 (-.301336E+06  kjoule/mol)
-@ Bq-nuclear energy                     0.187075376 (0.491166E+03  kjoule/mol)
-@ Bq-electron energy                   -0.204313096 (-.536424E+03  kjoule/mol)
-@ classical energy                      0.680682773 (0.178713E+04  kjoule/mol)
-@ total qmmm energy                  -114.109403391 (-.299594E+06  kjoule/mol)
+@ quantum energy                     -114.790086210 (-.301381E+06  kjoule/mol)
+@ quantum energy adjusted            -114.790086210 (-.301381E+06  kjoule/mol)
+@ quantum energy internal            -114.772848404 (-.301336E+06  kjoule/mol)
+@ Bq-nuclear energy                     0.187076553 (0.491169E+03  kjoule/mol)
+@ Bq-electron energy                   -0.204314359 (-.536427E+03  kjoule/mol)
+@ classical energy                      0.680682746 (0.178713E+04  kjoule/mol)
+@ total qmmm energy                  -114.109403464 (-.299594E+06  kjoule/mol)
 @------------------------------------------------------------------------
 
 @------------------------------------------------
@@ -5628,7 +6005,7 @@ At iterate    5    f=  6.73973D-01    |proj g|=  1.55217D-02
 @  OPTIMIZATION FINISHED 
 @
 
- Task  times  cpu:       58.1s     wall:       70.5s
+ Task  times  cpu:       21.7s     wall:       21.7s
 
 
                                 NWChem Input Module
@@ -5640,24 +6017,13 @@ At iterate    5    f=  6.73973D-01    |proj g|=  1.55217D-02
   No active global arrays
 
 
-
-                         GA Statistics for process    0
-                         ------------------------------
-
-       create   destroy   get      put      acc     scatter   gather  read&inc
-calls: 4009     4009     7.51e+05 6.44e+04 2.51e+05    0        0     5.40e+04 
-number of processes/call 8.46e+12 8.28e+13 3.00e+13 0.00e+00 0.00e+00
-bytes total:             2.38e+08 3.60e+07 1.16e+08 0.00e+00 0.00e+00 4.32e+05
-bytes remote:            4.68e+06 4.06e+05 3.47e+06 0.00e+00 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 656440 bytes
-
 MA_summarize_allocated_blocks: starting scan ...
-heap block 'gridpts', handle 171, address 0x556508872d48:
+heap block 'gridpts', handle 181, address 0x5652ab9f5cc8:
 	type of elements:		double precision
-	number of elements:		6291456
-	address of client space:	0x556508872dc0
-	index for client space:		37134991
-	total number of bytes:		50331776
+	number of elements:		33554432
+	address of client space:	0x5652ab9f5d40
+	index for client space:		54554379
+	total number of bytes:		268435584
 MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks
 MA usage statistics:
 
@@ -5665,11 +6031,11 @@ MA usage statistics:
 					      heap	     stack
 					      ----	     -----
 	current number of blocks	         1	         0
-	maximum number of blocks	        62	       137
-	current total bytes		  50331776	         0
-	maximum total bytes		 262326840	 393762840
-	maximum total K-bytes		    262327	    393763
-	maximum total M-bytes		       263	       394
+	maximum number of blocks	        62	       140
+	current total bytes		 268435584	         0
+	maximum total bytes		 594833352	 612508472
+	maximum total K-bytes		    594834	    612509
+	maximum total M-bytes		       595	       613
 
 
                                      CITATION
@@ -5677,40 +6043,769 @@ MA usage statistics:
                 Please cite the following reference when publishing
                            results obtained with NWChem:
 
-                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
-              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
-                        E. Apra, T.L. Windus, W.A. de Jong
-                 "NWChem: a comprehensive and scalable open-source
-                  solution for large scale molecular simulations"
-                      Comput. Phys. Commun. 181, 1477 (2010)
-                           doi:10.1016/j.cpc.2010.04.018
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
 
                                       AUTHORS
                                       -------
-     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
-      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
-       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
-    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
-       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
-          Eric Hermes, L. Janssen, J. E. Moore, J. C. Becca, V. Konjkov,
-            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
-   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
-        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
-      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
-    M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
-      Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
-      G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall,
-      J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt,
-      P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall,
-    D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson,
-     J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
-      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
-      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
-       Aggregate GFloating-point ops:   44.69    
-        Aggregate GFLOPS (Real_time):  0.6333    
-        Aggregate GFLOPS (Proc_time):  0.7686    
-                    Average   GFLOPS:  0.3166    
-                    Max       GFLOPS:  0.4679    
-                    Min       GFLOPS:  0.1654    
+  E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
+       A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
+   H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
+    K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
+     M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
+     S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
+      V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
+        J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
+        A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
+     D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
+     B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis,
+     A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
+   H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
+    K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
+   H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
+   A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
+   R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
+   K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
+                               A. T. Wong, Z. Zhang.
 
- Total times  cpu:       58.1s     wall:       70.6s
+ Total times  cpu:       23.1s     wall:       23.1s
+[1723372561.049384] [t155:186199:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.162690] [t155:186199:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.573949] [t155:186199:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.574129] [t155:186199:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.627718] [t155:186199:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.031764] [t154:83760:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.179812] [t154:83760:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.572322] [t154:83760:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.572502] [t154:83760:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.626513] [t154:83760:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372560.602433] [t153:118004:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372560.705657] [t153:118004:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.537333] [t153:118004:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.537523] [t153:118004:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.599067] [t153:118004:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372560.918866] [t153:118071:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.015969] [t153:118071:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.553447] [t153:118071:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.553601] [t153:118071:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.604067] [t153:118071:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.111524] [t156:153270:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.258377] [t156:153270:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.540580] [t156:153270:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.540726] [t156:153270:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.620718] [t156:153270:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.046150] [t154:83855:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.185861] [t154:83855:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.565491] [t154:83855:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.565653] [t154:83855:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.615293] [t154:83855:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.028152] [t154:83856:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.175096] [t154:83856:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.556949] [t154:83856:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.557152] [t154:83856:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.602005] [t154:83856:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.006843] [t155:186111:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.118709] [t155:186111:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.556817] [t155:186111:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.556976] [t155:186111:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.609053] [t155:186111:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.020897] [t153:118200:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.169749] [t153:118200:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.540995] [t153:118200:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.541156] [t153:118200:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.600044] [t153:118200:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372560.986489] [t153:118214:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.096377] [t153:118214:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.545551] [t153:118214:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.545725] [t153:118214:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.599569] [t153:118214:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372560.865910] [t153:118125:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372560.964505] [t153:118125:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.540848] [t153:118125:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.541003] [t153:118125:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.600006] [t153:118125:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.077112] [t154:84175:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.216752] [t154:84175:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.555941] [t154:84175:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.556085] [t154:84175:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.591107] [t154:84175:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.053502] [t154:83846:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.194274] [t154:83846:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.556586] [t154:83846:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.556750] [t154:83846:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.601910] [t154:83846:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372560.938921] [t154:83755:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.059415] [t154:83755:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.556636] [t154:83755:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.556804] [t154:83755:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.601632] [t154:83755:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.085733] [t155:186373:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.216028] [t155:186373:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.562001] [t155:186373:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.562154] [t155:186373:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.609113] [t155:186373:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.056093] [t155:186375:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.172393] [t155:186375:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.562127] [t155:186375:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.562335] [t155:186375:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.609433] [t155:186375:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372560.985854] [t153:118134:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.111353] [t153:118134:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.541849] [t153:118134:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.542002] [t153:118134:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.599840] [t153:118134:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.101625] [t156:153191:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.254059] [t156:153191:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.529463] [t156:153191:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.529607] [t156:153191:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.614215] [t156:153191:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.021576] [t153:118208:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.166791] [t153:118208:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.540820] [t153:118208:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.540967] [t153:118208:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.600062] [t153:118208:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.088535] [t156:153154:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.222451] [t156:153154:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.529332] [t156:153154:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.529492] [t156:153154:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.612575] [t156:153154:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.002957] [t154:83773:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.141973] [t154:83773:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.555920] [t154:83773:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.556075] [t154:83773:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.600492] [t154:83773:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372560.932701] [t154:83743:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.037223] [t154:83743:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.556596] [t154:83743:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.556761] [t154:83743:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.601298] [t154:83743:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.063226] [t155:186552:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.185667] [t155:186552:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.563052] [t155:186552:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.563226] [t155:186552:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.624282] [t155:186552:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.064030] [t154:83830:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.199118] [t154:83830:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.557264] [t154:83830:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.557415] [t154:83830:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.594499] [t154:83830:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.075854] [t154:83854:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.218352] [t154:83854:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.556049] [t154:83854:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.556209] [t154:83854:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.600890] [t154:83854:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.036165] [t154:83842:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.183910] [t154:83842:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.556694] [t154:83842:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.556871] [t154:83842:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.602009] [t154:83842:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.018994] [t154:83759:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.143049] [t154:83759:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.564298] [t154:83759:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.564445] [t154:83759:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.615401] [t154:83759:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.036204] [t153:118211:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.174427] [t153:118211:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.541166] [t153:118211:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.541351] [t153:118211:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.599358] [t153:118211:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.030165] [t154:83849:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.172224] [t154:83849:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.556657] [t154:83849:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.556837] [t154:83849:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.602012] [t154:83849:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.080608] [t155:186538:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.217253] [t155:186538:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.562550] [t155:186538:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.562692] [t155:186538:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.625743] [t155:186538:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.056236] [t153:118227:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.193757] [t153:118227:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.540953] [t153:118227:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.541143] [t153:118227:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.599344] [t153:118227:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.024398] [t154:83835:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.164008] [t154:83835:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.557191] [t154:83835:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.557372] [t154:83835:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.602201] [t154:83835:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.002487] [t153:118220:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.148690] [t153:118220:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.553612] [t153:118220:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.553800] [t153:118220:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.603484] [t153:118220:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.067570] [t155:186376:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.199298] [t155:186376:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.562956] [t155:186376:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.563153] [t155:186376:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.609292] [t155:186376:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.031807] [t155:186243:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.144556] [t155:186243:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.562170] [t155:186243:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.562373] [t155:186243:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.609302] [t155:186243:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.026221] [t155:186234:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.131857] [t155:186234:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.562603] [t155:186234:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.562757] [t155:186234:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.627055] [t155:186234:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.062925] [t154:84171:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.202288] [t154:84171:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.557168] [t154:84171:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.557388] [t154:84171:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.601785] [t154:84171:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372560.954712] [t154:83753:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.062173] [t154:83753:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.558838] [t154:83753:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.559002] [t154:83753:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.590878] [t154:83753:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.062354] [t154:83781:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.199640] [t154:83781:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.556917] [t154:83781:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.557063] [t154:83781:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.602304] [t154:83781:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.027721] [t155:186200:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.139128] [t155:186200:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.558204] [t155:186200:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.558385] [t155:186200:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.609389] [t155:186200:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.062131] [t154:83862:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.197318] [t154:83862:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.556623] [t154:83862:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.556787] [t154:83862:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.607294] [t154:83862:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.012148] [t153:118467:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.164789] [t153:118467:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.541476] [t153:118467:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.541664] [t153:118467:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.599389] [t153:118467:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372560.952377] [t155:186110:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.051544] [t155:186110:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.555181] [t155:186110:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.555333] [t155:186110:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.608842] [t155:186110:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.059430] [t154:83861:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.214977] [t154:83861:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.555863] [t154:83861:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.556012] [t154:83861:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.590861] [t154:83861:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.055095] [t154:83785:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.193220] [t154:83785:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.557010] [t154:83785:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.557177] [t154:83785:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.602186] [t154:83785:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.031277] [t154:83857:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.183486] [t154:83857:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.557037] [t154:83857:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.557205] [t154:83857:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.602169] [t154:83857:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.063281] [t155:186112:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.201988] [t155:186112:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.563667] [t155:186112:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.563812] [t155:186112:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.609380] [t155:186112:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.045895] [t154:83822:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.187274] [t154:83822:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.557335] [t154:83822:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.557503] [t154:83822:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.602446] [t154:83822:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.078735] [t154:83780:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.218076] [t154:83780:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.571330] [t154:83780:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.571487] [t154:83780:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.628224] [t154:83780:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.075131] [t155:186366:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.203698] [t155:186366:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.562410] [t155:186366:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.562587] [t155:186366:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.609423] [t155:186366:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372560.839754] [t154:83754:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372560.948366] [t154:83754:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.556082] [t154:83754:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.556239] [t154:83754:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.601324] [t154:83754:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372560.982486] [t155:186116:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.080578] [t155:186116:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.562083] [t155:186116:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.562236] [t155:186116:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.609156] [t155:186116:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.028100] [t154:83850:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.172367] [t154:83850:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.557021] [t154:83850:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.557189] [t154:83850:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.602018] [t154:83850:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372560.987083] [t155:186115:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.077349] [t155:186115:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.567728] [t155:186115:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.567880] [t155:186115:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.625886] [t155:186115:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.052413] [t153:118207:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.192099] [t153:118207:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.537952] [t153:118207:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.538135] [t153:118207:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.599170] [t153:118207:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.086162] [t155:186368:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.223854] [t155:186368:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.563401] [t155:186368:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.563567] [t155:186368:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.626266] [t155:186368:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.047648] [t154:83831:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.190733] [t154:83831:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.555804] [t154:83831:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.555960] [t154:83831:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.599681] [t154:83831:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.088806] [t155:186372:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.227659] [t155:186372:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.562198] [t155:186372:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.562346] [t155:186372:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.625687] [t155:186372:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.091653] [t155:186362:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.225242] [t155:186362:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.563267] [t155:186362:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.563441] [t155:186362:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.624315] [t155:186362:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.079665] [t155:186358:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.226696] [t155:186358:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.565054] [t155:186358:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.565245] [t155:186358:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.624344] [t155:186358:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.023294] [t154:83829:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.160619] [t154:83829:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.555991] [t154:83829:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.556143] [t154:83829:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.601259] [t154:83829:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.018073] [t155:186198:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.123206] [t155:186198:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.556222] [t155:186198:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.556430] [t155:186198:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.609072] [t155:186198:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.053097] [t154:84178:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.189023] [t154:84178:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.557494] [t154:84178:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.557674] [t154:84178:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.602225] [t154:84178:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372560.991588] [t155:186114:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.096529] [t155:186114:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.553932] [t155:186114:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.554095] [t155:186114:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.593964] [t155:186114:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.004366] [t154:83832:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.117918] [t154:83832:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.557173] [t154:83832:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.557355] [t154:83832:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.602037] [t154:83832:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372562.777217] [t154:83832:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[3]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.058722] [t154:84156:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.211126] [t154:84156:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.565308] [t154:84156:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.565448] [t154:84156:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.627855] [t154:84156:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372560.853747] [t154:83735:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372560.947678] [t154:83735:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.555980] [t154:83735:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.556143] [t154:83735:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.600227] [t154:83735:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.070447] [t155:186361:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.204378] [t155:186361:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.555736] [t155:186361:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.555953] [t155:186361:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.609080] [t155:186361:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.047502] [t155:186129:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.160320] [t155:186129:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.560973] [t155:186129:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.561123] [t155:186129:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.593697] [t155:186129:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.085656] [t155:186256:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.207950] [t155:186256:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.562263] [t155:186256:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.562422] [t155:186256:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.625663] [t155:186256:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.086905] [t155:186364:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.218328] [t155:186364:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.563063] [t155:186364:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.563233] [t155:186364:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.624173] [t155:186364:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.086973] [t155:186541:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.226022] [t155:186541:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.573771] [t155:186541:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.573937] [t155:186541:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.628038] [t155:186541:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.058823] [t155:186371:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.180772] [t155:186371:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.562102] [t155:186371:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.562254] [t155:186371:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.609794] [t155:186371:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.011008] [t155:186201:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.130117] [t155:186201:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.562655] [t155:186201:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.562807] [t155:186201:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.625795] [t155:186201:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.076775] [t155:186363:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.208990] [t155:186363:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.562790] [t155:186363:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.562965] [t155:186363:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.609913] [t155:186363:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.029694] [t154:83836:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.170501] [t154:83836:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.557479] [t154:83836:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.557651] [t154:83836:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.602236] [t154:83836:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372560.996479] [t153:118143:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.136821] [t153:118143:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.537711] [t153:118143:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.537866] [t153:118143:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.599798] [t153:118143:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.032746] [t155:186121:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.145129] [t155:186121:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.568589] [t155:186121:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.568742] [t155:186121:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.625859] [t155:186121:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.057407] [t153:118475:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.196346] [t153:118475:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.541491] [t153:118475:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.541641] [t153:118475:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.600075] [t153:118475:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.067201] [t155:186370:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.200634] [t155:186370:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.562835] [t155:186370:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.563001] [t155:186370:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.624258] [t155:186370:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.061606] [t154:84168:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.213632] [t154:84168:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.557058] [t154:84168:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.557218] [t154:84168:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.602207] [t154:84168:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.046239] [t154:83834:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.191503] [t154:83834:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.566237] [t154:83834:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.566408] [t154:83834:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.626252] [t154:83834:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.041473] [t155:186278:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.150099] [t155:186278:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.562829] [t155:186278:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.563006] [t155:186278:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.624203] [t155:186278:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372560.999822] [t155:186255:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.102149] [t155:186255:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.563018] [t155:186255:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.563192] [t155:186255:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.593713] [t155:186255:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.041181] [t153:118468:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.185711] [t153:118468:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.540466] [t153:118468:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.540619] [t153:118468:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.599902] [t153:118468:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.067071] [t155:186374:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.197537] [t155:186374:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.566794] [t155:186374:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.566964] [t155:186374:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.624368] [t155:186374:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.043376] [t153:118210:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.191741] [t153:118210:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.541250] [t153:118210:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.541426] [t153:118210:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.599508] [t153:118210:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.066388] [t156:153167:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.173942] [t156:153167:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.529466] [t156:153167:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.529645] [t156:153167:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.610865] [t156:153167:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.127906] [t156:153271:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.266484] [t156:153271:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.526555] [t156:153271:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.526693] [t156:153271:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.610035] [t156:153271:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.002754] [t154:83838:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.133731] [t154:83838:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.563730] [t154:83838:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.563888] [t154:83838:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.614370] [t154:83838:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.042411] [t153:118226:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.193469] [t153:118226:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.541142] [t153:118226:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.541322] [t153:118226:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.599453] [t153:118226:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.080740] [t155:186360:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.213973] [t155:186360:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.562888] [t155:186360:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.563064] [t155:186360:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.624236] [t155:186360:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.009726] [t153:118221:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.166109] [t153:118221:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.537045] [t153:118221:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.537202] [t153:118221:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.599677] [t153:118221:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.009490] [t153:118149:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.165346] [t153:118149:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.540465] [t153:118149:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.540614] [t153:118149:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.599921] [t153:118149:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.144591] [t156:153264:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.291747] [t156:153264:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.529801] [t156:153264:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.529968] [t156:153264:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.613169] [t156:153264:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.080541] [t155:186365:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.215449] [t155:186365:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.567481] [t155:186365:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.567642] [t155:186365:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.625444] [t155:186365:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.078248] [t154:83848:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.217979] [t154:83848:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.557267] [t154:83848:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.557506] [t154:83848:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.601772] [t154:83848:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.052957] [t153:118150:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.189232] [t153:118150:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.537604] [t153:118150:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.537753] [t153:118150:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.599748] [t153:118150:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.001075] [t153:118155:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.148511] [t153:118155:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.538386] [t153:118155:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.538566] [t153:118155:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.599203] [t153:118155:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.028535] [t153:118122:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.175039] [t153:118122:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.540928] [t153:118122:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.541096] [t153:118122:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.599964] [t153:118122:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372560.622177] [t153:117804:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372560.720370] [t153:117804:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.541026] [t153:117804:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.541191] [t153:117804:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.606822] [t153:117804:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372560.985907] [t153:118097:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.106595] [t153:118097:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.537939] [t153:118097:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.538114] [t153:118097:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.599134] [t153:118097:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.008866] [t153:118212:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.164492] [t153:118212:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.541046] [t153:118212:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.541218] [t153:118212:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.599410] [t153:118212:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.029802] [t153:118216:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.172135] [t153:118216:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.545895] [t153:118216:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.546037] [t153:118216:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.600107] [t153:118216:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.031112] [t153:118469:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.172228] [t153:118469:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.541086] [t153:118469:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.541298] [t153:118469:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.599289] [t153:118469:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372560.997036] [t153:118065:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.147868] [t153:118065:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.537139] [t153:118065:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.537308] [t153:118065:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.599645] [t153:118065:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.044366] [t153:118222:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.186973] [t153:118222:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.549059] [t153:118222:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.549205] [t153:118222:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.600115] [t153:118222:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.028538] [t153:118464:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.176401] [t153:118464:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.540405] [t153:118464:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.540562] [t153:118464:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.599886] [t153:118464:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.052462] [t153:118462:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.190706] [t153:118462:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.541020] [t153:118462:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.541180] [t153:118462:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.600090] [t153:118462:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.142675] [t156:153280:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.298894] [t156:153280:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.526222] [t156:153280:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.526378] [t156:153280:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.609633] [t156:153280:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.143827] [t156:153274:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.295223] [t156:153274:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.529813] [t156:153274:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.529984] [t156:153274:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.613663] [t156:153274:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.031063] [t153:118228:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.175381] [t153:118228:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.548339] [t153:118228:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.548523] [t153:118228:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.599590] [t153:118228:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.141643] [t156:153273:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.283798] [t156:153273:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.529198] [t156:153273:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.529402] [t156:153273:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.610523] [t156:153273:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.041535] [t153:118217:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.188083] [t153:118217:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.541140] [t153:118217:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.541356] [t153:118217:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.599260] [t153:118217:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.077215] [t156:153170:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.199846] [t156:153170:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.528096] [t156:153170:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.528243] [t156:153170:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.610446] [t156:153170:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.118618] [t156:153269:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.264955] [t156:153269:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.529957] [t156:153269:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.530158] [t156:153269:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.613829] [t156:153269:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.099762] [t156:153278:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.251732] [t156:153278:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.527358] [t156:153278:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.527510] [t156:153278:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.610055] [t156:153278:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372560.829753] [t153:118084:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372560.917169] [t153:118084:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.537268] [t153:118084:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.537453] [t153:118084:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.599108] [t153:118084:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.088577] [t156:153266:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.230731] [t156:153266:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.527327] [t156:153266:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.527485] [t156:153266:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.591394] [t156:153266:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.084688] [t156:153192:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.215563] [t156:153192:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.528459] [t156:153192:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.528666] [t156:153192:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.610497] [t156:153192:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.077271] [t156:153155:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.206565] [t156:153155:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.529923] [t156:153155:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.530114] [t156:153155:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.613785] [t156:153155:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372560.881432] [t156:153152:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372560.977533] [t156:153152:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.529795] [t156:153152:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.529968] [t156:153152:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.590974] [t156:153152:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.091754] [t156:153162:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.229676] [t156:153162:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.528973] [t156:153162:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.529142] [t156:153162:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.610538] [t156:153162:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.130402] [t156:153235:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.266217] [t156:153235:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.531468] [t156:153235:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.531606] [t156:153235:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.610456] [t156:153235:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372562.777480] [t156:153235:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[3]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.118685] [t156:153174:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.265557] [t156:153174:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.540565] [t156:153174:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.540716] [t156:153174:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.620731] [t156:153174:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.136821] [t156:153261:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.277773] [t156:153261:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.528785] [t156:153261:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.528953] [t156:153261:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.590957] [t156:153261:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.097593] [t156:153272:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.251236] [t156:153272:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.531653] [t156:153272:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.531841] [t156:153272:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.614762] [t156:153272:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.133120] [t156:153276:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.268277] [t156:153276:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.529866] [t156:153276:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.530014] [t156:153276:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.614337] [t156:153276:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.042857] [t153:118229:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.185632] [t153:118229:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.537641] [t153:118229:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.537792] [t153:118229:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.599743] [t153:118229:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.121169] [t156:153153:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.264929] [t156:153153:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.535059] [t156:153153:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.535209] [t156:153153:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.615486] [t156:153153:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.131667] [t156:153259:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.270222] [t156:153259:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.529013] [t156:153259:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.529156] [t156:153259:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.610494] [t156:153259:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.114395] [t156:153268:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.262989] [t156:153268:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.529681] [t156:153268:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.529822] [t156:153268:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.615115] [t156:153268:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.139014] [t156:153262:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.282184] [t156:153262:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.535532] [t156:153262:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.535692] [t156:153262:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.620531] [t156:153262:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.146559] [t156:153267:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.297602] [t156:153267:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.534839] [t156:153267:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.534970] [t156:153267:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.616581] [t156:153267:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.146572] [t156:153275:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.297131] [t156:153275:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.529075] [t156:153275:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.529212] [t156:153275:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.615039] [t156:153275:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.149994] [t156:153279:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.294828] [t156:153279:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.529957] [t156:153279:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.530104] [t156:153279:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.611397] [t156:153279:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.139657] [t156:153237:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.282745] [t156:153237:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.529553] [t156:153237:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.529717] [t156:153237:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.616101] [t156:153237:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.152080] [t156:153239:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.296847] [t156:153239:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.529062] [t156:153239:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.529202] [t156:153239:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.610542] [t156:153239:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.107214] [t156:153265:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.257021] [t156:153265:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.529589] [t156:153265:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.529742] [t156:153265:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.614329] [t156:153265:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.071426] [t156:153175:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.199279] [t156:153175:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.530661] [t156:153175:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.530798] [t156:153175:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.616169] [t156:153175:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.112817] [t156:153281:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.260460] [t156:153281:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.535209] [t156:153281:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.535355] [t156:153281:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.619419] [t156:153281:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.094664] [t156:153171:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.255400] [t156:153171:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.529079] [t156:153171:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.529226] [t156:153171:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.610253] [t156:153171:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 
+[1723372561.135452] [t156:153277:0]     ucp_context.c:1778 UCX  INFO  UCP version is 1.12 (release 1)
+[1723372561.280620] [t156:153277:0]          parser.c:1914 UCX  INFO  UCX_* env variable: UCX_LOG_LEVEL=INFO
+[1723372561.527125] [t156:153277:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[0]: tag(self/memory0 cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.527280] [t156:153277:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[1]: tag(posix/memory cma/memory dc_mlx5/mlx5_0:1); 
+[1723372561.609635] [t156:153277:0]      ucp_worker.c:1866 UCX  INFO    ep_cfg[2]: tag(dc_mlx5/mlx5_0:1); 

From dde8977fa6973c85c10854fc5ed1afd5940be061 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 14 Aug 2024 18:09:32 -0700
Subject: [PATCH 347/407] reduce eomccsd thresh to avoid occasional divergence

---
 .../tce_cr_eom_t_ch_rohf.nw                   |    9 +-
 .../tce_cr_eom_t_ch_rohf.out                  | 1441 ++++++++---------
 2 files changed, 722 insertions(+), 728 deletions(-)

diff --git a/QA/tests/tce_cr_eom_t_ch_rohf/tce_cr_eom_t_ch_rohf.nw b/QA/tests/tce_cr_eom_t_ch_rohf/tce_cr_eom_t_ch_rohf.nw
index b701c940e2..91aa00cd6c 100644
--- a/QA/tests/tce_cr_eom_t_ch_rohf/tce_cr_eom_t_ch_rohf.nw
+++ b/QA/tests/tce_cr_eom_t_ch_rohf/tce_cr_eom_t_ch_rohf.nw
@@ -58,18 +58,19 @@ END
 
 scf
 thresh 1.0e-10
-tol2e 1.0e-10
-doublet 
+tol2e 1.0e-13
+doublet
 rohf
 end
 
 tce
 freeze atomic
 creomsd(t)
+eomsol 1
 tilesize 10
-thresh 1.0d-6
+thresh 5.0d-6
 nroots 2
 end
 
-task tce energy
 
+task tce energy
diff --git a/QA/tests/tce_cr_eom_t_ch_rohf/tce_cr_eom_t_ch_rohf.out b/QA/tests/tce_cr_eom_t_ch_rohf/tce_cr_eom_t_ch_rohf.out
index 5be2d62fec..9219d6ea32 100644
--- a/QA/tests/tce_cr_eom_t_ch_rohf/tce_cr_eom_t_ch_rohf.out
+++ b/QA/tests/tce_cr_eom_t_ch_rohf/tce_cr_eom_t_ch_rohf.out
@@ -1,5 +1,6 @@
- argument  1 = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/tce_cr_eom_t_ch_rohf/tce_cr_eom_t_ch_rohf.nw
- 
+ argument  1 = /tahoma/edo/singularity_2022/tce_cr_eom_t_ch_rohf.nw
+  NWChem w/ OpenMP: maximum threads =    1
+
 
 
 ============================== echo of input deck ==============================
@@ -63,7 +64,7 @@ END
 
 scf
 thresh 1.0e-10
-tol2e 1.0e-10
+tol2e 1.0e-13
 doublet
 rohf
 end
@@ -71,11 +72,13 @@ end
 tce
 freeze atomic
 creomsd(t)
+eomsol 1
 tilesize 10
-thresh 1.0d-6
+thresh 5.0d-6
 nroots 2
 end
 
+
 task tce energy
 
 ================================================================================
@@ -83,26 +86,26 @@ task tce energy
 
                                          
                                          
- 
- 
-              Northwest Computational Chemistry Package (NWChem) 6.8
-              ------------------------------------------------------
- 
- 
+
+
+             Northwest Computational Chemistry Package (NWChem) 7.2.1
+             --------------------------------------------------------
+
+
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
- 
-                              Copyright (c) 1994-2018
+
+                              Copyright (c) 1994-2022
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
- 
+
              NWChem is an open-source computational chemistry package
                         distributed under the terms of the
                       Educational Community License (ECL) 2.0
              A copy of the license is included with this distribution
                               in the LICENSE.TXT file
- 
+
                                   ACKNOWLEDGMENT
                                   --------------
 
@@ -118,21 +121,21 @@ task tce energy
            Job information
            ---------------
 
-    hostname        = durian
-    program         = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/bin/LINUX64/nwchem
-    date            = Thu Sep 26 23:16:53 2019
+    hostname        = t46.emsl.pnl.gov
+    program         = /opt/nwchem/bin/nwchem
+    date            = Wed Aug 14 18:01:23 2024
 
-    compiled        = Thu_Sep_26_22:43:35_2019
-    source          = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem
-    nwchem branch   = Development
-    nwchem revision = cd4eb9a3
-    ga revision     = 5.7.0
+    compiled        = Sun_Aug_11_02:24:18_2024
+    source          = /nwchem
+    nwchem branch   = 7.2.1
+    nwchem revision = v7.2.0-beta1-1101-g8c82c82ec5
+    ga revision     = v5.8.2-170-gd94901ef
     use scalapack   = T
-    input           = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/tce_cr_eom_t_ch_rohf/tce_cr_eom_t_ch_rohf.nw
+    input           = /tahoma/edo/singularity_2022/tce_cr_eom_t_ch_rohf.nw
     prefix          = tce_cr_eom_t_ch_rohf.
     data base       = ./tce_cr_eom_t_ch_rohf.db
     status          = startup
-    nproc           =        3
+    nproc           =       70
     time left       =     -1s
 
 
@@ -140,58 +143,58 @@ task tce energy
            Memory information
            ------------------
 
-    heap     =  208704538 doubles =   1592.3 Mbytes
-    stack    =  208704543 doubles =   1592.3 Mbytes
-    global   =  417409088 doubles =   3184.6 Mbytes (distinct from heap & stack)
-    total    =  834818169 doubles =   6369.2 Mbytes
+    heap     =    142647226 doubles =     1088.3 Mbytes
+    stack    =    142647231 doubles =     1088.3 Mbytes
+    global   =     81512704 doubles =      621.9 Mbytes (distinct from heap & stack)
+    total    =    366807161 doubles =     2798.5 Mbytes
     verify   = yes
     hardfail = no 
 
 
            Directory information
            ---------------------
- 
+
   0 permanent = .
   0 scratch   = .
- 
- 
- 
- 
+
+
+
+
                                 NWChem Input Module
                                 -------------------
- 
- 
+
+
 
  Scaling coordinates for geometry "geometry" by  1.889725989
  (inverse scale =  0.529177249)
 
  Turning off AUTOSYM since
  SYMMETRY directive was detected!
- 
+
 
           ------
           auto-z
           ------
-  no constraints, skipping   0.000000000000000E+000
-  no constraints, skipping   0.000000000000000E+000
- 
- 
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
+
                              Geometry "geometry" -> ""
                              -------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 C                    6.0000     0.00000000     0.00000000    -0.15997143
     2 H                    1.0000     0.00000000     0.00000000     0.95982857
- 
+
       Atomic Mass 
       ----------- 
- 
+
       C                 12.000000
       H                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)       2.8353844383
 
@@ -199,39 +202,39 @@ task tce energy
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-     0.0000000000     0.0000000000     0.0000000000
- 
+     0.0000000000     0.0000000000    -0.0000000000
+
       Symmetry information
       --------------------
- 
+
  Group name             C2v       
  Group number             16
  Group order               4
  No. of unique centers     2
- 
+
       Symmetry unique atoms
- 
+
      1    2
- 
+
 
 
                                 Z-matrix (autoz)
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value
       ----------- --------  ----- ----- ----- ----- ----- ----------
     1 Stretch                  1     2                       1.11980
- 
- 
+
+
             XYZ format geometry
             -------------------
      2
  geometry
  C                     0.00000000     0.00000000    -0.15997143
  H                     0.00000000     0.00000000     0.95982857
- 
+
  ==============================================================================
                                 internuclear distances
  ------------------------------------------------------------------------------
@@ -244,6 +247,9 @@ task tce energy
 
 
 
+  library name resolved from: environment
+  library file name is: </opt/nwchem/share///libraries/>
+  
                       Basis "ao basis" -> "" (spherical)
                       -----
   H (Hydrogen)
@@ -254,17 +260,17 @@ task tce energy
   1 S  5.09478800E+00  0.045316
   1 S  1.15878600E+00  0.202846
   1 S  3.25840000E-01  0.503709
- 
+
   2 S  1.02741000E-01  1.000000
- 
+
   3 S  3.24000000E-02  1.000000
- 
+
   4 P  1.15880000E+00  0.188440
   4 P  3.25800000E-01  0.882420
- 
+
   5 P  1.02700000E-01  0.117800
   5 P  3.24000000E-02  0.004200
- 
+
   C (Carbon)
   ----------
             Exponent  Coefficients 
@@ -274,31 +280,31 @@ task tce energy
   1 S  1.78350830E+02  0.036344
   1 S  5.08159420E+01  0.130600
   1 S  1.68235620E+01  0.318931
- 
+
   2 S  6.17577600E+00  0.438742
   2 S  2.41804900E+00  0.214974
- 
+
   3 S  5.11900000E-01  1.000000
- 
+
   4 S  1.56590000E-01  1.000000
- 
+
   5 S  4.79000000E-02  1.000000
- 
+
   6 P  1.88418000E+01  0.013887
   6 P  4.15924000E+00  0.086279
   6 P  1.20671000E+00  0.288744
   6 P  3.85540000E-01  0.499411
- 
+
   7 P  1.21940000E-01  1.000000
- 
+
   8 P  3.85680000E-02  1.000000
- 
+
   9 D  1.20670000E+00  0.262850
   9 D  3.85500000E-01  0.804300
- 
+
  10 D  1.21900000E-01  0.653500
  10 D  3.86000000E-02  0.863600
- 
+
 
 
  Summary of "ao basis" -> "" (spherical)
@@ -311,8 +317,8 @@ task tce energy
 
                                  NWChem SCF Module
                                  -----------------
- 
- 
+
+
 
   ao basis        = "ao basis"
   functions       =    33
@@ -337,21 +343,21 @@ task tce energy
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a1         17
         a2          2
         b1          7
         b2          7
- 
 
- Forming initial guess at       0.0s
 
- 
+ Forming initial guess at       0.2s
+
+
       Superposition of Atomic Density Guess
       -------------------------------------
- 
+
  Sum of atomic energies:         -38.16907199
- 
+
       Non-variational initial energy
       ------------------------------
 
@@ -360,7 +366,7 @@ task tce energy
  2-e energy   =      15.526287
  HOMO         =      -0.109413
  LUMO         =      -0.109413
- 
+
 
  !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
  Warning - the HOMO and LUMO are degenerate and you are using symmetry.
@@ -369,10 +375,10 @@ task tce energy
  off symmetry.
  !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 
- 
+
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
- 
+
 
  !! scf_movecs_sym_adapt:   18 vectors were symmetry contaminated
 
@@ -381,17 +387,17 @@ task tce energy
  !! scf_movecs_sym_adapt:   16 vectors were symmetry contaminated
 
   Numbering of irreducible representations: 
- 
-     1 a1          2 a2          3 b1          4 b2      
- 
-  Orbital symmetries:
- 
-     1 a1          2 a1          3 a1          4 b2          5 b1      
-     6 a1          7 a1          8 b2          9 b1         10 a1      
-    11 b2         12 b1         13 a1         14 a1      
- 
 
- Starting SCF solution at       0.1s
+     1 a1          2 a2          3 b1          4 b2      
+
+  Orbital symmetries:
+
+     1 a1          2 a1          3 a1          4 b1          5 b2      
+     6 a1          7 a1          8 b2          9 b1         10 a1      
+    11 b1         12 b2         13 a1         14 a1      
+
+
+ Starting SCF solution at       0.3s
 
 
 
@@ -400,44 +406,44 @@ task tce energy
 
  Convergence threshold     :          1.000E-10
  Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-10
+ Final Fock-matrix accuracy:          1.000E-13
  ----------------------------------------------
 
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1      -38.2466100885  3.94D-01  1.50D-01      0.1
-                 2      -38.2708722641  1.28D-01  6.00D-02      0.1
-                 3      -38.2730074095  5.80D-03  3.27D-03      0.2
-                 4      -38.2730174191  9.83D-06  5.28D-06      0.4
-                 5      -38.2730174191  5.77D-11  2.12D-11      0.7
+                 1      -38.2466100885  3.94D-01  1.50D-01      0.4
+                 2      -38.2708722641  1.28D-01  6.00D-02      0.5
+                 3      -38.2730074095  5.80D-03  3.27D-03      0.7
+                 4      -38.2730174191  9.83D-06  5.28D-06      0.9
+                 5      -38.2730174191  5.77D-11  2.12D-11      1.2
 
 
        Final ROHF results 
        ------------------ 
 
-         Total SCF energy =    -38.273017419106
-      One-electron energy =    -56.586145224910
-      Two-electron energy =     15.477743367514
+         Total SCF energy =    -38.273017419110
+      One-electron energy =    -56.586145224912
+      Two-electron energy =     15.477743367511
  Nuclear repulsion energy =      2.835384438291
 
-        Time for solution =      0.6s
+        Time for solution =      0.9s
+
 
 
- 
        Symmetry analysis of molecular orbitals - final
        -----------------------------------------------
- 
+
   Numbering of irreducible representations: 
- 
+
      1 a1          2 a2          3 b1          4 b2      
- 
+
   Orbital symmetries:
- 
-     1 a1          2 a1          3 a1          4 b2          5 b1      
-     6 a1          7 a1          8 b2          9 b1         10 a1      
-    11 a1         12 b1         13 b2         14 a2      
- 
+
+     1 a1          2 a1          3 a1          4 b1          5 b2      
+     6 a1          7 a1          8 b1          9 b2         10 a1      
+    11 a1         12 b2         13 b1         14 a2      
+
              Final eigenvalues
              -----------------
 
@@ -456,121 +462,121 @@ task tce energy
    12    0.1882
    13    0.1922
    14    0.2059
- 
+
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
- 
+
  Vector    2  Occ=2.000000D+00  E=-8.303779D-01  Symmetry=a1
-              MO Center= -3.2D-17,  1.0D-17,  3.0D-01, r^2= 7.8D-01
+              MO Center=  2.0D-17,  3.9D-17,  3.0D-01, r^2= 7.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.445896  1 C  s                  4      0.370941  1 C  s          
     25      0.353528  2 H  s                  2     -0.207107  1 C  s          
      8      0.158676  1 C  pz         
- 
+
  Vector    3  Occ=2.000000D+00  E=-4.551808D-01  Symmetry=a1
-              MO Center= -3.6D-17, -1.5D-16, -2.4D-01, r^2= 1.2D+00
+              MO Center=  6.3D-17,  2.7D-16, -2.4D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      8      0.524802  1 C  pz                 4     -0.450147  1 C  s          
     25      0.341889  2 H  s                  3     -0.265477  1 C  s          
     26      0.225202  2 H  s                  5     -0.167484  1 C  s          
- 
- Vector    4  Occ=1.000000D+00  E=-1.339236D-01  Symmetry=b2
-              MO Center=  1.9D-31,  1.3D-16, -1.1D-01, r^2= 1.1D+00
+
+ Vector    4  Occ=1.000000D+00  E=-1.339236D-01  Symmetry=b1
+              MO Center= -5.8D-17, -3.5D-32, -1.1D-01, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.747968  1 C  py                10      0.346294  1 C  py         
- 
- Vector    5  Occ=0.000000D+00  E= 2.564756D-02  Symmetry=b1
-              MO Center= -8.0D-19, -5.4D-31, -4.5D-03, r^2= 4.5D+00
+     6      0.747968  1 C  px                 9      0.346294  1 C  px         
+
+ Vector    5  Occ=0.000000D+00  E= 2.564756D-02  Symmetry=b2
+              MO Center= -5.6D-34,  1.1D-16, -4.5D-03, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.593858  1 C  px                 6      0.411246  1 C  px         
-     9      0.302644  1 C  px         
- 
+    13      0.593858  1 C  py                 7      0.411246  1 C  py         
+    10      0.302644  1 C  py         
+
  Vector    6  Occ=0.000000D+00  E= 3.665571D-02  Symmetry=a1
-              MO Center=  3.7D-17,  6.8D-19,  1.3D+00, r^2= 1.4D+01
+              MO Center= -8.9D-19, -3.0D-16,  1.3D+00, r^2= 1.4D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      4.225305  1 C  s                 27     -4.003219  2 H  s          
     26     -2.007175  2 H  s                 14      1.287097  1 C  pz         
      4      0.768741  1 C  s                 11      0.695590  1 C  pz         
     33      0.567890  2 H  pz                22      0.323624  1 C  d  0       
- 
+
  Vector    7  Occ=0.000000D+00  E= 1.044442D-01  Symmetry=a1
-              MO Center=  8.4D-18, -1.0D-18, -8.3D-01, r^2= 1.2D+01
+              MO Center= -1.4D-15,  5.3D-16, -8.3D-01, r^2= 1.2D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      2.635107  1 C  s                 14      2.155341  1 C  pz         
     26     -2.001298  2 H  s                 27     -1.760459  2 H  s          
     22      0.558775  1 C  d  0               4      0.537677  1 C  s          
     11      0.271619  1 C  pz         
- 
- Vector    8  Occ=0.000000D+00  E= 1.079290D-01  Symmetry=b2
-              MO Center=  1.6D-30,  4.2D-16,  2.5D-01, r^2= 1.2D+01
+
+ Vector    8  Occ=0.000000D+00  E= 1.079290D-01  Symmetry=b1
+              MO Center= -4.5D-16, -3.1D-31,  2.5D-01, r^2= 1.2D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.363786  1 C  py                32     -0.448939  2 H  py         
-    21      0.348365  1 C  d -1              10     -0.244748  1 C  py         
- 
- Vector    9  Occ=0.000000D+00  E= 1.342459D-01  Symmetry=b1
-              MO Center= -1.1D-15, -3.1D-30,  2.4D-01, r^2= 9.1D+00
+    12      1.363786  1 C  px                31     -0.448939  2 H  px         
+    23     -0.348365  1 C  d  1               9     -0.244748  1 C  px         
+
+ Vector    9  Occ=0.000000D+00  E= 1.342459D-01  Symmetry=b2
+              MO Center=  1.9D-32,  1.9D-16,  2.4D-01, r^2= 9.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.273441  1 C  px                31     -0.581399  2 H  px         
-     9     -0.448693  1 C  px                23     -0.423825  1 C  d  1       
-     6     -0.382126  1 C  px         
- 
+    13      1.273441  1 C  py                32     -0.581399  2 H  py         
+    10     -0.448693  1 C  py                21      0.423825  1 C  d -1       
+     7     -0.382126  1 C  py         
+
  Vector   10  Occ=0.000000D+00  E= 1.765988D-01  Symmetry=a1
-              MO Center=  4.5D-16, -3.0D-16,  3.6D-01, r^2= 1.2D+01
+              MO Center=  2.0D-16, -3.0D-19,  3.6D-01, r^2= 1.2D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      9.091876  1 C  s                 26     -5.652078  2 H  s          
     27     -5.346166  2 H  s                 14      2.122168  1 C  pz         
     11      1.966017  1 C  pz                33      1.769861  2 H  pz         
-     4      1.605421  1 C  s                 22      1.031540  1 C  d  0       
+     4      1.605421  1 C  s                 22      1.031541  1 C  d  0       
      3     -0.310560  1 C  s          
- 
+
  Vector   11  Occ=0.000000D+00  E= 1.856999D-01  Symmetry=a1
-              MO Center=  1.8D-15, -2.6D-15, -3.2D-01, r^2= 9.4D+00
+              MO Center=  1.5D-15, -1.1D-16, -3.2D-01, r^2= 9.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      1.940407  1 C  s                 27     -1.394499  2 H  s          
     22     -0.919563  1 C  d  0              14      0.516348  1 C  pz         
      4     -0.452527  1 C  s                 33      0.291719  2 H  pz         
-    24      0.201075  1 C  d  2       
- 
- Vector   12  Occ=0.000000D+00  E= 1.882140D-01  Symmetry=b1
-              MO Center=  1.6D-17,  5.6D-30, -9.4D-01, r^2= 9.5D+00
+    24     -0.201075  1 C  d  2       
+
+ Vector   12  Occ=0.000000D+00  E= 1.882140D-01  Symmetry=b2
+              MO Center= -1.0D-31, -2.5D-16, -9.4D-01, r^2= 9.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.352371  1 C  d  1              31      0.756951  2 H  px         
-     9     -0.556239  1 C  px         
- 
- Vector   13  Occ=0.000000D+00  E= 1.921703D-01  Symmetry=b2
-              MO Center= -3.1D-30,  2.7D-16, -9.1D-01, r^2= 9.7D+00
+    21      1.352371  1 C  d -1              32     -0.756951  2 H  py         
+    10      0.556239  1 C  py         
+
+ Vector   13  Occ=0.000000D+00  E= 1.921703D-01  Symmetry=b1
+              MO Center=  1.4D-15,  4.9D-31, -9.1D-01, r^2= 9.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.380465  1 C  d -1              32     -0.812649  2 H  py         
-    10      0.529346  1 C  py         
- 
+    23      1.380465  1 C  d  1              31      0.812649  2 H  px         
+     9     -0.529346  1 C  px         
+
  Vector   14  Occ=0.000000D+00  E= 2.058621D-01  Symmetry=a2
-              MO Center=  4.7D-30, -9.3D-31, -1.6D-01, r^2= 8.5D+00
+              MO Center=  9.7D-32, -3.4D-31, -1.6D-01, r^2= 8.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     20      1.014484  1 C  d -2       
- 
+
  Vector   15  Occ=0.000000D+00  E= 2.068785D-01  Symmetry=a1
-              MO Center=  3.5D-17, -1.5D-16, -1.5D-01, r^2= 8.6D+00
+              MO Center=  1.1D-16,  4.3D-17, -1.5D-01, r^2= 8.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.994725  1 C  s                 24     -0.991415  1 C  d  2       
+     5      0.994725  1 C  s                 24      0.991415  1 C  d  2       
     27     -0.613431  2 H  s                 26     -0.394157  2 H  s          
     14      0.216311  1 C  pz                33      0.213586  2 H  pz         
- 
+
  Vector   16  Occ=0.000000D+00  E= 3.206241D-01  Symmetry=a1
-              MO Center= -3.3D-16,  1.2D-16,  7.5D-01, r^2= 8.3D+00
+              MO Center= -5.4D-17,  3.3D-17,  7.5D-01, r^2= 8.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      6.008993  1 C  s                 26     -5.578650  2 H  s          
@@ -578,24 +584,24 @@ task tce energy
     11      1.969103  1 C  pz                22      1.617239  1 C  d  0       
     33     -0.883497  2 H  pz                 4      0.445624  1 C  s          
      8      0.310703  1 C  pz                25     -0.179934  2 H  s          
- 
- Vector   17  Occ=0.000000D+00  E= 3.535166D-01  Symmetry=b2
-              MO Center=  6.8D-32,  1.6D-15,  1.3D+00, r^2= 6.1D+00
+
+ Vector   17  Occ=0.000000D+00  E= 3.535166D-01  Symmetry=b1
+              MO Center= -6.2D-16, -2.3D-32,  1.3D+00, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      2.874473  2 H  py                10     -1.331654  1 C  py         
-    21     -1.168384  1 C  d -1              13     -0.866977  1 C  py         
- 
- Vector   18  Occ=0.000000D+00  E= 3.551960D-01  Symmetry=b1
-              MO Center= -2.7D-16, -3.8D-31,  1.2D+00, r^2= 6.1D+00
+    31      2.874473  2 H  px                 9     -1.331654  1 C  px         
+    23      1.168384  1 C  d  1              12     -0.866977  1 C  px         
+
+ Vector   18  Occ=0.000000D+00  E= 3.551960D-01  Symmetry=b2
+              MO Center= -2.5D-32, -6.0D-16,  1.2D+00, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      2.894974  2 H  px                 9     -1.485066  1 C  px         
-    23      1.186963  1 C  d  1              12     -0.801176  1 C  px         
-     6     -0.187748  1 C  px         
- 
+    32      2.894974  2 H  py                10     -1.485066  1 C  py         
+    21     -1.186963  1 C  d -1              13     -0.801176  1 C  py         
+     7     -0.187748  1 C  py         
+
  Vector   19  Occ=0.000000D+00  E= 4.799639D-01  Symmetry=a1
-              MO Center= -2.2D-16,  1.0D-16,  9.5D-01, r^2= 6.4D+00
+              MO Center= -6.5D-17, -7.6D-17,  9.5D-01, r^2= 6.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     26     10.262961  2 H  s                  5     -8.070871  1 C  s          
@@ -603,9 +609,9 @@ task tce energy
     27      3.851941  2 H  s                 11     -3.374518  1 C  pz         
     14     -1.364959  1 C  pz                 8     -0.253716  1 C  pz         
     25      0.168272  2 H  s          
- 
+
  Vector   20  Occ=0.000000D+00  E= 6.350295D-01  Symmetry=a1
-              MO Center=  3.2D-16,  3.6D-16, -4.7D-01, r^2= 4.1D+00
+              MO Center=  3.3D-17,  5.5D-17, -4.7D-01, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     11      2.058404  1 C  pz                25     -0.953866  2 H  s          
@@ -613,7 +619,7 @@ task tce energy
      4      0.582721  1 C  s                 22      0.503540  1 C  d  0       
      8     -0.466507  1 C  pz                14     -0.406107  1 C  pz         
     27     -0.198766  2 H  s                 17     -0.164255  1 C  d  0       
- 
+
 
  center of mass
  --------------
@@ -624,7 +630,7 @@ task tce energy
            4.163324724159           0.000000000000           0.000000000000
            0.000000000000           4.163324724159           0.000000000000
            0.000000000000           0.000000000000           0.000000000000
- 
+
   Mulliken analysis of the total density
   --------------------------------------
 
@@ -632,36 +638,36 @@ task tce energy
  -----------   ------   -------------------------------------------------------
     1 C    6     6.03   0.83  1.15  0.88  0.97  0.07  1.66  0.46  0.00  0.02 -0.00
     2 H    1     0.97   0.86  0.11  0.00  0.05 -0.05
- 
+
  Mulliken analysis of the open-shell density
  -------------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     0.99   0.00 -0.00  0.00  0.00  0.00  0.71  0.27  0.01  0.00  0.00
-    2 H    1     0.01  -0.00  0.00 -0.00  0.01 -0.00
- 
+    1 C    6     0.99   0.00 -0.00 -0.00  0.00  0.00  0.71  0.27  0.01  0.00  0.00
+    2 H    1     0.01   0.00 -0.00 -0.00  0.01 -0.00
+
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
- 
+
      L   x y z        total         open         nuclear
      -   - - -        -----         ----         -------
      0   0 0 0     -0.000000     -1.000000      7.000000
- 
-     1   1 0 0      0.000000     -0.000000      0.000000
-     1   0 1 0      0.000000     -0.000000      0.000000
-     1   0 0 1      0.616248      0.211397      0.000000
- 
-     2   2 0 0     -4.189546     -0.779843      0.000000
-     2   1 1 0     -0.000000      0.000000      0.000000
-     2   1 0 1      0.000000      0.000000      0.000000
-     2   0 2 0     -5.783214     -2.339529      0.000000
-     2   0 1 1      0.000000      0.000000      0.000000
+
+     1   1 0 0     -0.000000      0.000000      0.000000
+     1   0 1 0     -0.000000      0.000000      0.000000
+     1   0 0 1      0.616248      0.211397     -0.000000
+
+     2   2 0 0     -5.783214     -2.339529      0.000000
+     2   1 1 0     -0.000000     -0.000000      0.000000
+     2   1 0 1     -0.000000     -0.000000      0.000000
+     2   0 2 0     -4.189546     -0.779843      0.000000
+     2   0 1 1     -0.000000     -0.000000      0.000000
      2   0 0 2     -5.787243     -0.859958      3.838237
- 
+
                    NWChem Extensible Many-Electron Theory Module
                    ---------------------------------------------
- 
+
               ======================================================
                    This portion of the program was automatically
                   generated by a Tensor Contraction Engine (TCE).
@@ -671,10 +677,10 @@ task tce energy
                       TCE is a product of Battelle and PNNL.
               Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003).
               ======================================================
- 
+
             General Information
             -------------------
-      Number of processors :     3
+      Number of processors :    70
          Wavefunction type : Restricted open-shell Hartree-Fock
           No. of electrons :     7
            Alpha electrons :     4
@@ -691,14 +697,14 @@ task tce energy
        Number of AO shells :    15
         Use of symmetry is : on 
       Symmetry adaption is : on 
-         Schwarz screening : 0.10D-09
- 
+         Schwarz screening : 0.10D-12
+
           Correlation Information
           -----------------------
           Calculation type : Coupled-cluster singles & doubles w/ perturbation           
    Perturbative correction : completely renormalized EOMCCSD(T)                          
             Max iterations :      100
-        Residual threshold : 0.10D-05
+        Residual threshold : 0.50D-05
      T(0) DIIS level shift : 0.00D+00
      L(0) DIIS level shift : 0.00D+00
      T(1) DIIS level shift : 0.00D+00
@@ -712,8 +718,8 @@ task tce energy
       Symmetry restriction : off
    Dipole & oscillator str : off
                 I/O scheme : Global Array Library
-        L-threshold :  0.10D-05
-        EOM-threshold :  0.10D-05
+        L-threshold :  0.50D-05
+        EOM-threshold :  0.50D-05
  no EOMCCSD initial starts read in
  TCE RESTART OPTIONS
  READ_INT:   F
@@ -728,16 +734,17 @@ task tce energy
  D4D5:       F
  quantumc:   F
  qrotation:  F
+ pwtce:      F
  qducc:      F
- nacto:                          0
- nrotv:                          0
- nrot:                           0
- 
+ nacto:                         0
+ nrotv:                         0
+ nrot:                          0
+
             Memory Information
             ------------------
-          Available GA space size is    1252225086 doubles
-          Available MA space size is     417406188 doubles
- 
+          Available GA space size is    5705887102 doubles
+          Available MA space size is     285291564 doubles
+
  Maximum block size supplied by input
  Maximum block size        10 doubles
 
@@ -746,13 +753,13 @@ task tce energy
  Block   Spin    Irrep     Size     Offset   Alpha
  -------------------------------------------------
    1    alpha     a1     2 doubles       0       1
-   2    alpha     b2     1 doubles       2       2
+   2    alpha     b1     1 doubles       2       2
    3    beta      a1     2 doubles       3       3
    4    alpha     a1     7 doubles       5       4
    5    alpha     a1     7 doubles      12       5
    6    alpha     a2     2 doubles      19       6
-   7    alpha     b1     7 doubles      21       7
-   8    alpha     b2     6 doubles      28       8
+   7    alpha     b1     6 doubles      21       7
+   8    alpha     b2     7 doubles      27       8
    9    beta      a1     7 doubles      34       9
   10    beta      a1     7 doubles      41      10
   11    beta      a2     2 doubles      48      11
@@ -762,84 +769,83 @@ task tce energy
  Global array virtual files algorithm will be used
 
  Parallel file system coherency ......... OK
- 
+
  Fock matrix recomputed
  1-e file size   =              716
  1-e file name   = ./tce_cr_eom_t_ch_rohf.f1
  Cpu & wall time / sec            0.0            0.0
- 
+
  tce_ao2e: fast2e=1
  half-transformed integrals in memory
- 
+
  2-e (intermediate) file size =         2445894
  2-e (intermediate) file name = ./tce_cr_eom_t_ch_rohf.v2i
- Cpu & wall time / sec            0.2            0.2
- 
+ Cpu & wall time / sec            0.0            0.0
+
  tce_mo2e: fast2e=1
  2-e integrals stored in memory
- 
+
  2-e file size   =           512628
  2-e file name   = ./tce_cr_eom_t_ch_rohf.v2
- Cpu & wall time / sec            0.1            0.1
- T1-number-of-tasks                     5
- 
+ Cpu & wall time / sec            0.0            0.0
+ T1-number-of-tasks                    5
+
  t1 file size   =               62
  t1 file name   = ./tce_cr_eom_t_ch_rohf.t1
  t1 file handle =       -998
- T2-number-of-boxes                    34
- 
+ T2-number-of-boxes                   34
+
  t2 file size   =             3956
  t2 file name   = ./tce_cr_eom_t_ch_rohf.t2
  t2 file handle =       -995
-
- CCSD iterations
- -----------------------------------------------------------------
- Iter          Residuum       Correlation     Cpu    Wall    V2*C2
- -----------------------------------------------------------------
-    1   0.0994221705886  -0.0896035856493     0.0     0.0     0.0
-    2   0.0371548181210  -0.1054320430829     0.0     0.0     0.0
-    3   0.0189067419356  -0.1094093532760     0.0     0.0     0.0
-    4   0.0108834231666  -0.1109939476113     0.0     0.0     0.0
-    5   0.0067034089150  -0.1117003447524     0.0     0.0     0.0
- MICROCYCLE DIIS UPDATE:                     5                     5
-    6   0.0023554480831  -0.1126035295976     0.1     0.2     0.0
-    7   0.0014347337242  -0.1125968476659     0.1     0.1     0.0
-    8   0.0009801863640  -0.1126076622769     0.0     0.0     0.0
-    9   0.0006886437301  -0.1126193272509     0.0     0.0     0.0
-   10   0.0004888014735  -0.1126272823710     0.0     0.0     0.0
- MICROCYCLE DIIS UPDATE:                    10                     5
-   11   0.0000909735326  -0.1126490272848     0.0     0.0     0.0
-   12   0.0000394813238  -0.1126515325527     0.0     0.0     0.0
-   13   0.0000223922768  -0.1126531813327     0.0     0.0     0.0
-   14   0.0000145948241  -0.1126543550546     0.0     0.0     0.0
-   15   0.0000104058032  -0.1126546879768     0.0     0.0     0.0
- MICROCYCLE DIIS UPDATE:                    15                     5
-   16   0.0000046250242  -0.1126554852914     0.0     0.0     0.0
-   17   0.0000028654170  -0.1126553600467     0.0     0.0     0.0
-   18   0.0000019709901  -0.1126553681834     0.0     0.0     0.0
-   19   0.0000013838098  -0.1126553885178     0.0     0.0     0.0
-   20   0.0000009828485  -0.1126554026357     0.0     0.0     0.0
+CCSD iterations
+ ---------------------------------------------------------
+ Iter          Residuum       Correlation     Cpu    Wall 
+ ---------------------------------------------------------
+NEW TASK SCHEDULING
+CCSD_T1_NTS --- OK
+CCSD_T2_NTS --- OK
+    1   0.0994221705886  -0.0896035856467     0.1     0.1
+    2   0.0371548181228  -0.1054320430798     0.0     0.0
+    3   0.0189067419362  -0.1094093532729     0.0     0.0
+    4   0.0108834231669  -0.1109939476083     0.0     0.0
+    5   0.0067034089151  -0.1117003447494     0.0     0.0
+ MICROCYCLE DIIS UPDATE:                    5                    5
+    6   0.0023554480824  -0.1126035295949     0.0     0.0
+    7   0.0014347337239  -0.1125968476630     0.0     0.0
+    8   0.0009801863638  -0.1126076622740     0.0     0.0
+    9   0.0006886437300  -0.1126193272480     0.0     0.0
+   10   0.0004888014733  -0.1126272823682     0.0     0.0
+ MICROCYCLE DIIS UPDATE:                   10                    5
+   11   0.0000909735327  -0.1126490272819     0.0     0.0
+   12   0.0000394813238  -0.1126515325498     0.0     0.0
+   13   0.0000223922768  -0.1126531813299     0.0     0.0
+   14   0.0000145948241  -0.1126543550517     0.0     0.0
+   15   0.0000104058032  -0.1126546879739     0.0     0.0
+ MICROCYCLE DIIS UPDATE:                   15                    5
+   16   0.0000046250242  -0.1126554852885     0.0     0.0
  -----------------------------------------------------------------
  Iterations converged
- CCSD correlation energy / hartree =        -0.112655402635655
- CCSD total energy / hartree       =       -38.385672821741466
+ CCSD correlation energy / hartree =        -0.112655485288547
+ CCSD total energy / hartree       =       -38.385672904398795
 
  Singles contributions
 
  Doubles contributions
- 
- Ground-state symmetry is b2  
- 
+
+ Ground-state symmetry is b1  
+
  =========================================
- Excited-state calculation ( b2  symmetry)
+ Excited-state calculation ( b1  symmetry)
  =========================================
  Dim. of EOMCC iter. space      500
- 
+
  x1 file size   =               62
- 
+
  x2 file size   =             3956
 
  EOMCCSD SOLVER TYPE  1
+  maxdiff =   0.32709388081809565     
 
  No. of initial right vectors    4
 
@@ -849,201 +855,196 @@ task tce energy
  --------------------------------------------------------------
 
  Iteration   1 using    4 trial vectors
-   0.2683886645791   0.3812054474384   10.37313
-   0.2441673650222   0.4440200703316   12.08241     0.2     0.2
+EOMCCSD_X1_NTS --- OK
+EOMCCSD_X2_NTS --- OK
+   0.2683886232735   0.3812055523084   10.37314
+   0.2441661612208   0.4440201444847   12.08241     0.3     0.3
 
  Iteration   2 using    6 trial vectors
-   0.0660114704945   0.3118050510009    8.48465
-   0.0730738450682   0.3796440445064   10.33064     0.1     0.1
+   0.0660114907393   0.3118051474946    8.48465
+   0.0730746067702   0.3796441779635   10.33065     0.2     0.2
 
  Iteration   3 using    8 trial vectors
-   0.0318635588667   0.3057405545391    8.31963
-   0.0510759965458   0.3688851635489   10.03788     0.1     0.1
+   0.0318635704474   0.3057406441844    8.31963
+   0.0510772924572   0.3688849462055   10.03787     0.3     0.3
 
  Iteration   4 using   10 trial vectors
-   0.0176143931478   0.3040215190300    8.27285
-   0.0910259921543   0.3579804005018    9.74115     0.1     0.1
+   0.0176144633907   0.3040216062620    8.27285
+   0.0910295838181   0.3579794485153    9.74112     0.3     0.3
 
  Iteration   5 using   12 trial vectors
-   0.0174870949524   0.3034042585494    8.25605
-   0.1062326534536   0.3188373630727    8.67601     0.1     0.1
+   0.0174876269350   0.3034043264720    8.25606
+   0.1062303691609   0.3188362489215    8.67598     0.4     0.4
 
  Iteration   6 using   14 trial vectors
-   0.0291913239615   0.3021414692549    8.22169
-   0.0420106569761   0.3061166927976    8.32986     0.1     0.1
+   0.0291932366808   0.3021413713879    8.22169
+   0.0420078559920   0.3061164110120    8.32985     0.5     0.5
 
  Iteration   7 using   16 trial vectors
-   0.0263158748796   0.2999833984837    8.16297
-   0.0163047342912   0.3042190523388    8.27823     0.1     0.1
+   0.0263161678186   0.2999831578046    8.16296
+   0.0163035535610   0.3042190370118    8.27822     0.5     0.5
 
  Iteration   8 using   18 trial vectors
-   0.0260305139474   0.2986308535878    8.12616
-   0.0124684990114   0.3037116534581    8.26442     0.1     0.1
+   0.0260306605929   0.2986305984723    8.12616
+   0.0124679299565   0.3037116876330    8.26442     0.6     0.6
 
  Iteration   9 using   20 trial vectors
-   0.0249461197592   0.2971164169114    8.08495
-   0.0111995800262   0.3034414133408    8.25706     0.1     0.1
+   0.0249465350968   0.2971161412161    8.08495
+   0.0111993959253   0.3034414685571    8.25707     0.6     0.6
 
  Iteration  10 using   22 trial vectors
-   0.0349412343702   0.2947862647153    8.02155
-   0.0135274290194   0.3030666518012    8.24687     0.2     0.2
+   0.0349417614118   0.2947859023687    8.02154
+   0.0135274302528   0.3030667133530    8.24687     0.7     0.7
 
  Iteration  11 using   24 trial vectors
-   0.0454532559359   0.2901289993191    7.89482
-   0.0169740128095   0.3023061057857    8.22617     0.2     0.3
+   0.0454527292643   0.2901286210368    7.89480
+   0.0169744056091   0.3023061515890    8.22617     0.8     0.8
 
  Iteration  12 using   26 trial vectors
-   0.0327160269956   0.2868005382781    7.80424
-   0.0147945744486   0.3016919495416    8.20946     0.1     0.2
+   0.0327152211128   0.2868002857560    7.80424
+   0.0147950297328   0.3016919546831    8.20946     0.8     0.8
 
  Iteration  13 using   28 trial vectors
-   0.0237432262841   0.2846522613398    7.74579
-   0.0125218053110   0.3013311523299    8.19964     0.1     0.2
+   0.0237427737740   0.2846520978101    7.74578
+   0.0125222850865   0.3013311284923    8.19964     0.9     0.9
 
  Iteration  14 using   30 trial vectors
-   0.0134924386843   0.2839102995023    7.72560
-   0.0077877293100   0.3010723901814    8.19260     0.1     0.2
+   0.0134921121985   0.2839101708912    7.72559
+   0.0077879825528   0.3010723515773    8.19260     1.0     1.0
 
  Iteration  15 using   32 trial vectors
-   0.0084072469243   0.2837630836935    7.72159
-   0.0051081344981   0.3009557716911    8.18943     0.1     0.2
+   0.0084069190373   0.2837629707242    7.72159
+   0.0051082454377   0.3009557264375    8.18943     1.1     1.1
 
  Iteration  16 using   34 trial vectors
-   0.0054289759667   0.2836483084323    7.71847
-   0.0034364590683   0.3008868020752    8.18755     0.1     0.2
+   0.0054287619197   0.2836482047553    7.71846
+   0.0034365397167   0.3008867535935    8.18755     1.1     1.1
 
  Iteration  17 using   36 trial vectors
-   0.0048046323731   0.2836074460115    7.71735
-   0.0034053063486   0.3008825065267    8.18743     0.2     0.2
+   0.0048046495544   0.2836073412686    7.71735
+   0.0034055059687   0.3008824570979    8.18743     1.2     1.2
 
  Iteration  18 using   38 trial vectors
-   0.0032986369280   0.2835764733347    7.71651
-   0.0028844339059   0.3008945210539    8.18776     0.1     0.2
+   0.0032987901933   0.2835763713291    7.71651
+   0.0028847455982   0.3008944729124    8.18776     1.3     1.3
 
  Iteration  19 using   40 trial vectors
-   0.0018299387571   0.2835627480793    7.71614
-   0.0018936025162   0.3008799288042    8.18736     0.2     0.2
+   0.0018300475571   0.2835626430953    7.71614
+   0.0018938516705   0.3008798785253    8.18736     1.4     1.4
 
  Iteration  20 using   42 trial vectors
-   0.0007583602859   0.2835595421419    7.71605
-   0.0008811880552   0.3008650916091    8.18696     0.2     0.3
+   0.0007584161167   0.2835594352947    7.71605
+   0.0008813167487   0.3008650389076    8.18696     1.5     1.5
 
  Iteration  21 using   44 trial vectors
-   0.0003144954094   0.2835568057962    7.71598
-   0.0003983421515   0.3008687397086    8.18706     0.2     0.2
+   0.0003145328817   0.2835566982170    7.71597
+   0.0003984178954   0.3008686876706    8.18706     1.6     1.6
 
  Iteration  22 using   46 trial vectors
-   0.0001706676906   0.2835567387897    7.71597
-   0.0002354289416   0.3008713941285    8.18713     0.3     0.4
+   0.0001706908317   0.2835566309738    7.71597
+   0.0002354780561   0.3008713425814    8.18713     1.8     1.8
 
  Iteration  23 using   48 trial vectors
-   0.0000703868470   0.2835569581156    7.71598
-   0.0001047388080   0.3008712532337    8.18713     0.2     0.3
+   0.0000703943585   0.2835568502178    7.71598
+   0.0001047578591   0.3008712014799    8.18713     1.8     1.8
 
  Iteration  24 using   50 trial vectors
-   0.0000274664234   0.2835566458063    7.71597
-   0.0000428821808   0.3008707638961    8.18711     0.2     0.3
+   0.0000274692603   0.2835565378322    7.71597
+   0.0000428897951   0.3008707120430    8.18711     1.9     1.9
 
  Iteration  25 using   52 trial vectors
-   0.0000108108801   0.2835564300647    7.71597
-   0.0000172538646   0.3008708006957    8.18711     0.2     0.3
+   0.0000108119674   0.2835563220691    7.71596
+   0.0000172569331   0.3008707488678    8.18711     2.1     2.1
 
  Iteration  26 using   54 trial vectors
-   0.0000042099656   0.2835564234824    7.71597
-   0.0000072091987   0.3008708154593    8.18711     0.2     0.3
+   0.0000042104515   0.2835563154885    7.71596
+   0.0000072105802   0.3008707636433    8.18711     1.8     1.8
 
- Iteration  27 using   56 trial vectors
-   0.0000016616796   0.2835564454680    7.71597
-   0.0000030118551   0.3008708389278    8.18712     0.3     0.3
-
- Iteration  28 using   58 trial vectors
-   0.0000007264492   0.2835564517336    7.71597
-   0.0000014123255   0.3008708289254    8.18712     0.2     0.3
-
- Iteration  29 using   59 trial vectors
-   0.0000003175373   0.2835564472470    7.71597
-   0.0000006300789   0.3008708286921    8.18712     0.1     0.2
+ Iteration  27 using   55 trial vectors
+   0.0000017492092   0.2835563371401    7.71596
+   0.0000029940704   0.3008707860771    8.18711     1.3     1.3
  --------------------------------------------------------------
  Iterations converged
  ------------------
 
  Excited state root  1
- Excitation energy / hartree =        0.283556447247013
-                   / eV      =        7.715966802747220
+ Excitation energy / hartree =        0.283556337140056
+                   / eV      =        7.715963806583208
  largest EOMCCSD amplitudes: R1 and R2
 
  Singles contributions
-     6a1  (alpha) ---     3a1  (alpha)       -0.2868878865
-    10a1  (alpha) ---     3a1  (alpha)        0.1980320614
-     6a1  (beta ) ---     3a1  (beta )        0.7526333126
-    10a1  (beta ) ---     3a1  (beta )       -0.3918695833
-    16a1  (beta ) ---     3a1  (beta )        0.1219884937
-    19a1  (beta ) ---     3a1  (beta )       -0.1220670336
+     6a1  (alpha) ---     3a1  (alpha)        0.2868889046
+    10a1  (alpha) ---     3a1  (alpha)       -0.1980316923
+     6a1  (beta ) ---     3a1  (beta )       -0.7526332465
+    10a1  (beta ) ---     3a1  (beta )        0.3918687780
+    16a1  (beta ) ---     3a1  (beta )       -0.1219886928
+    19a1  (beta ) ---     3a1  (beta )        0.1220677172
 
  Doubles contributions
-     6a1  (alpha)     4b2  (beta ) ---     4b2  (alpha)     3a1  (beta )       -0.1375421245
+     6a1  (alpha)     4b1  (beta ) ---     4b1  (alpha)     3a1  (beta )        0.1375423225
  ------------------
 
  Excited state root  2
- Excitation energy / hartree =        0.300870828692133
-                   / eV      =        8.187115294476868
+ Excitation energy / hartree =        0.300870786077148
+                   / eV      =        8.187114134863629
  largest EOMCCSD amplitudes: R1 and R2
 
  Singles contributions
-     6a1  (alpha) ---     3a1  (alpha)       -0.5504553714
-    10a1  (alpha) ---     3a1  (alpha)        0.2737267315
-     8b2  (alpha) ---     4b2  (alpha)       -0.5778494937
-    17b2  (alpha) ---     4b2  (alpha)       -0.1057451673
-     6a1  (beta ) ---     3a1  (beta )       -0.3023467334
+     6a1  (alpha) ---     3a1  (alpha)        0.5504666200
+    10a1  (alpha) ---     3a1  (alpha)       -0.2737340831
+     8b1  (alpha) ---     4b1  (alpha)        0.5778279491
+    17b1  (alpha) ---     4b1  (alpha)        0.1057420512
+     6a1  (beta ) ---     3a1  (beta )        0.3023553869
 
  Doubles contributions
-     6a1  (alpha)     4b2  (beta ) ---     4b2  (alpha)     3a1  (beta )       -0.2122156820
-    10a1  (alpha)     4b2  (beta ) ---     4b2  (alpha)     3a1  (beta )        0.1027968445
+     6a1  (alpha)     4b1  (beta ) ---     4b1  (alpha)     3a1  (beta )        0.2122215761
+    10a1  (alpha)     4b1  (beta ) ---     4b1  (alpha)     3a1  (beta )       -0.1028007836
 ======= CR-EOMCCSD(T) calculation ======
-corresponding R0 value =     0.005128
+corresponding R0 value =    -0.005128
           
 CR-EOMCCSD(T) Intermediates cpu wall time             0.2            0.2
- cr_N i1_1 nr of boxes                     20
- cr_N i1_2 nr of boxes                    155
- creom_N i2_1 nr of boxes                     20
- creom_N i2_2 nr of boxes                    155
- creom_N i2_3 nr of boxes                     20
- creom_N i2_4 nr of boxes                    155
+ cr_N i1_1 nr of boxes                    20
+ cr_N i1_2 nr of boxes                   155
+ creom_N i2_1 nr of boxes                    20
+ creom_N i2_2 nr of boxes                   155
+ creom_N i2_3 nr of boxes                    20
+ creom_N i2_4 nr of boxes                   155
           
           
-CR-EOMCCSD(T) triples loop cpu wall             0.1            0.1
+CR-EOMCCSD(T) triples loop cpu wall             0.0            0.0
           
- CR-EOMCCSD(T)  total energy / hartree       =       -38.105219144165893
- CR-EOMCCSD(T)  excitation energy (eV)       =      7.63154
- 
+ CR-EOMCCSD(T)  total energy / hartree       =       -38.105219327618087
+ CR-EOMCCSD(T)  excitation energy (eV)       =      7.63153
+
 ======= CR-EOMCCSD(T) calculation ======
-corresponding R0 value =    -0.008362
+corresponding R0 value =     0.008363
           
-CR-EOMCCSD(T) Intermediates cpu wall time             0.1            0.2
- cr_N i1_1 nr of boxes                     20
- cr_N i1_2 nr of boxes                    155
- creom_N i2_1 nr of boxes                     20
- creom_N i2_2 nr of boxes                    155
- creom_N i2_3 nr of boxes                     20
- creom_N i2_4 nr of boxes                    155
+CR-EOMCCSD(T) Intermediates cpu wall time             0.2            0.2
+ cr_N i1_1 nr of boxes                    20
+ cr_N i1_2 nr of boxes                   155
+ creom_N i2_1 nr of boxes                    20
+ creom_N i2_2 nr of boxes                   155
+ creom_N i2_3 nr of boxes                    20
+ creom_N i2_4 nr of boxes                   155
           
           
-CR-EOMCCSD(T) triples loop cpu wall             0.0            0.1
+CR-EOMCCSD(T) triples loop cpu wall             0.0            0.0
           
- CR-EOMCCSD(T)  total energy / hartree       =       -38.088716756078270
- CR-EOMCCSD(T)  excitation energy (eV)       =      8.08059
- 
- 
+ CR-EOMCCSD(T)  total energy / hartree       =       -38.088717006145643
+ CR-EOMCCSD(T)  excitation energy (eV)       =      8.08058
+
+
  =========================================
- Excited-state calculation ( b1  symmetry)
+ Excited-state calculation ( b2  symmetry)
  =========================================
  Dim. of EOMCC iter. space      500
- 
+
  x1 file size   =               15
- 
+
  x2 file size   =             1910
 
  EOMCCSD SOLVER TYPE  1
+  maxdiff =   0.26916954316722408     
 
  No. of initial right vectors    2
 
@@ -1053,317 +1054,166 @@ CR-EOMCCSD(T) triples loop cpu wall             0.0            0.1
  --------------------------------------------------------------
 
  Iteration   1 using    2 trial vectors
-   0.3220745802194   0.0807949978261    2.19854
-   0.2688888117055   0.3866108023273   10.52022     0.1     0.1
+EOMCCSD_X1_NTS --- OK
+EOMCCSD_X2_NTS --- OK
+   0.3220745741111   0.0807949446446    2.19854
+   0.2688887721959   0.3866109067400   10.52022     0.2     0.2
 
  Iteration   2 using    4 trial vectors
-   0.0844761480357   0.0057938409524    0.15766
-   0.0699446433259   0.3129363058294    8.51543     0.1     0.1
+   0.0844761369727   0.0057937835183    0.15766
+   0.0699446603503   0.3129364008180    8.51544     0.2     0.2
 
  Iteration   3 using    6 trial vectors
-   0.0321520671524   0.0011224715983    0.03054
-   0.0305999370384   0.3062027308266    8.33220     0.1     0.1
+   0.0321520575222   0.0011224140103    0.03054
+   0.0305999463713   0.3062028197299    8.33221     0.2     0.2
 
  Iteration   4 using    8 trial vectors
-   0.0116383766583   0.0003816855893    0.01039
-   0.0138709027612   0.3049093393011    8.29701     0.1     0.1
+   0.0116383696169   0.0003816270931    0.01038
+   0.0138709081387   0.3049094304783    8.29701     0.3     0.3
 
  Iteration   5 using   10 trial vectors
-   0.0047676688164   0.0002200304811    0.00599
-   0.0078100127175   0.3045521338999    8.28729     0.1     0.1
+   0.0047676628355   0.0002199712707    0.00599
+   0.0078100152437   0.3045522243197    8.28729     0.3     0.3
 
  Iteration   6 using   12 trial vectors
-   0.0019816142156   0.0001728701339    0.00470
-   0.0051524731812   0.3044762069787    8.28522     0.1     0.1
+   0.0019816113259   0.0001728107649    0.00470
+   0.0051524788379   0.3044762969808    8.28523     0.4     0.4
 
  Iteration   7 using   14 trial vectors
-   0.0007046635201   0.0001677378237    0.00456
-   0.0025502081237   0.3044201927306    8.28370     0.1     0.1
+   0.0007046619920   0.0001676782946    0.00456
+   0.0025502287087   0.3044202826808    8.28370     0.4     0.4
 
  Iteration   8 using   16 trial vectors
-   0.0002142580484   0.0001717303317    0.00467
-   0.0011246319831   0.3043983567071    8.28310     0.1     0.1
+   0.0002142576934   0.0001716707842    0.00467
+   0.0011246521941   0.3043984464667    8.28311     0.5     0.5
 
  Iteration   9 using   18 trial vectors
-   0.0000691697873   0.0001714496831    0.00467
-   0.0006655551333   0.3044011890853    8.28318     0.1     0.2
+   0.0000691696786   0.0001713901374    0.00466
+   0.0006655735383   0.3044012787423    8.28318     0.5     0.5
 
  Iteration  10 using   20 trial vectors
-   0.0000218879764   0.0001710048046    0.00465
-   0.0004390575626   0.3044050048979    8.28329     0.1     0.1
+   0.0000218879505   0.0001709452607    0.00465
+   0.0004390671495   0.3044050945253    8.28329     0.6     0.6
 
  Iteration  11 using   22 trial vectors
-   0.0000072591550   0.0001709040310    0.00465
-   0.0002458550957   0.3044029262822    8.28323     0.1     0.1
+   0.0000072591464   0.0001708444874    0.00465
+   0.0002458553874   0.3044030158497    8.28323     0.6     0.6
 
  Iteration  12 using   24 trial vectors
-   0.0000024691405   0.0001709085349    0.00465
-   0.0001454641584   0.3044030223793    8.28323     0.1     0.1
+   0.0000024691370   0.0001708489914    0.00465
+   0.0001454588116   0.3044031119396    8.28323     0.6     0.6
 
- Iteration  13 using   26 trial vectors
-   0.0000008428502   0.0001709126277    0.00465
-   0.0000984446010   0.3044039946709    8.28326     0.1     0.1
+ Iteration  13 using   25 trial vectors
+   0.0000023489690   0.0001708489878    0.00465
+   0.0000977334717   0.3044040015888    8.28326     0.5     0.5
 
- Iteration  14 using   27 trial vectors
-   0.0000008383964   0.0001709123347    0.00465
-   0.0000908901222   0.3044036870696    8.28325     0.1     0.1
+ Iteration  14 using   26 trial vectors
+   0.0000023450835   0.0001708496494    0.00465
+   0.0000906822676   0.3044037249145    8.28325     0.6     0.6
 
- Iteration  15 using   28 trial vectors
-   0.0000008378846   0.0001709123653    0.00465
-   0.0000711423252   0.3044033154819    8.28324     0.1     0.2
+ Iteration  15 using   27 trial vectors
+   0.0000023395832   0.0001708498854    0.00465
+   0.0000713527365   0.3044034387780    8.28324     0.6     0.6
 
- Iteration  16 using   29 trial vectors
-   0.0000008372295   0.0001709122887    0.00465
-   0.0000415754998   0.3044037007849    8.28325     0.1     0.1
+ Iteration  16 using   28 trial vectors
+   0.0000023390456   0.0001708498039    0.00465
+   0.0000423633245   0.3044038041065    8.28325     0.6     0.6
 
- Iteration  17 using   30 trial vectors
-   0.0000008350919   0.0001709124864    0.00465
-   0.0000334471725   0.3044036595267    8.28325     0.1     0.1
+ Iteration  17 using   29 trial vectors
+   0.0000023398752   0.0001708496313    0.00465
+   0.0000331799340   0.3044037327442    8.28325     0.6     0.6
 
- Iteration  18 using   31 trial vectors
-   0.0000008334992   0.0001709123509    0.00465
-   0.0000224563615   0.3044034869507    8.28324     0.1     0.1
+ Iteration  18 using   30 trial vectors
+   0.0000023411095   0.0001708497791    0.00465
+   0.0000218488845   0.3044035628418    8.28325     0.7     0.7
 
- Iteration  19 using   32 trial vectors
-   0.0000008359340   0.0001709123865    0.00465
-   0.0000141591213   0.3044035582893    8.28325     0.1     0.1
+ Iteration  19 using   31 trial vectors
+   0.0000023294483   0.0001708494371    0.00465
+   0.0000138017649   0.3044036499593    8.28325     0.7     0.7
 
- Iteration  20 using   33 trial vectors
-   0.0000008302790   0.0001709125494    0.00465
-   0.0000110247991   0.3044036121044    8.28325     0.1     0.1
+ Iteration  20 using   32 trial vectors
+   0.0000023354889   0.0001708498583    0.00465
+   0.0000110287258   0.3044037155272    8.28325     0.7     0.7
 
- Iteration  21 using   34 trial vectors
-   0.0000008230549   0.0001709126313    0.00465
-   0.0000060476756   0.3044035572387    8.28325     0.1     0.1
+ Iteration  21 using   33 trial vectors
+   0.0000023140893   0.0001708502933    0.00465
+   0.0000062536717   0.3044036523766    8.28325     0.7     0.7
 
- Iteration  22 using   35 trial vectors
-   0.0000008230851   0.0001709126453    0.00465
-   0.0000030001004   0.3044035503867    8.28325     0.1     0.1
-
- Iteration  23 using   36 trial vectors
-   0.0000008257098   0.0001709127747    0.00465
-   0.0000015845920   0.3044035577309    8.28325     0.1     0.1
-
- Iteration  24 using   37 trial vectors
-   0.0000008229158   0.0001709128460    0.00465
-   0.0000009091436   0.3044035597918    8.28325     0.0     0.1
+ Iteration  22 using   34 trial vectors
+   0.0000022767084   0.0001708497890    0.00465
+   0.0000030416218   0.3044036395990    8.28325     0.6     0.6
  --------------------------------------------------------------
  Iterations converged
  ------------------
 
  Excited state root  1
- Excitation energy / hartree =        0.000170912845957
-                   / eV      =        0.004650777149916
+ Excitation energy / hartree =        0.000170849788973
+                   / eV      =        0.004649061281351
  largest EOMCCSD amplitudes: R1 and R2
 
  Singles contributions
-     5b1  (alpha) ---     4b2  (alpha)       -0.8271031575
-     9b1  (alpha) ---     4b2  (alpha)        0.4768814355
-    18b1  (alpha) ---     4b2  (alpha)        0.1090711493
-    22b1  (alpha) ---     4b2  (alpha)        0.1624538933
+     5b2  (alpha) ---     4b1  (alpha)        0.8271031796
+     9b2  (alpha) ---     4b1  (alpha)       -0.4768814596
+    18b2  (alpha) ---     4b1  (alpha)       -0.1090711126
+    22b2  (alpha) ---     4b1  (alpha)       -0.1624538542
 
  Doubles contributions
  ------------------
 
  Excited state root  2
- Excitation energy / hartree =        0.304403559791822
-                   / eV      =        8.283245839745300
+ Excitation energy / hartree =        0.304403639599014
+                   / eV      =        8.283248011410427
  largest EOMCCSD amplitudes: R1 and R2
 
  Singles contributions
-     5b1  (alpha) ---     4b2  (alpha)       -0.4985007370
-     9b1  (alpha) ---     4b2  (alpha)       -0.7859129462
-    18b1  (alpha) ---     4b2  (alpha)       -0.1723201185
-    22b1  (alpha) ---     4b2  (alpha)       -0.1531006069
+     5b2  (alpha) ---     4b1  (alpha)        0.4985009522
+     9b2  (alpha) ---     4b1  (alpha)        0.7859127825
+    18b2  (alpha) ---     4b1  (alpha)        0.1723196741
+    22b2  (alpha) ---     4b1  (alpha)        0.1531002641
 
  Doubles contributions
 ======= CR-EOMCCSD(T) calculation ======
 corresponding R0 value =     0.000000
           
 CR-EOMCCSD(T) Intermediates cpu wall time             0.1            0.1
- creom_N i2_1 nr of boxes                     13
- creom_N i2_2 nr of boxes                    147
- creom_N i2_3 nr of boxes                     20
- creom_N i2_4 nr of boxes                    155
+ creom_N i2_1 nr of boxes                    13
+ creom_N i2_2 nr of boxes                   147
+ creom_N i2_3 nr of boxes                    20
+ creom_N i2_4 nr of boxes                   155
           
           
 CR-EOMCCSD(T) triples loop cpu wall             0.0            0.0
           
- CR-EOMCCSD(T)  total energy / hartree       =       -38.387277231188186
+ CR-EOMCCSD(T)  total energy / hartree       =       -38.387277372211628
  CR-EOMCCSD(T)  excitation energy (eV)       =     -0.04366
- 
+
 ======= CR-EOMCCSD(T) calculation ======
 corresponding R0 value =     0.000000
           
 CR-EOMCCSD(T) Intermediates cpu wall time             0.1            0.1
- creom_N i2_1 nr of boxes                     13
- creom_N i2_2 nr of boxes                    147
- creom_N i2_3 nr of boxes                     20
- creom_N i2_4 nr of boxes                    155
+ creom_N i2_1 nr of boxes                    13
+ creom_N i2_2 nr of boxes                   147
+ creom_N i2_3 nr of boxes                    20
+ creom_N i2_4 nr of boxes                   155
           
           
 CR-EOMCCSD(T) triples loop cpu wall             0.0            0.0
           
- CR-EOMCCSD(T)  total energy / hartree       =       -38.083014216884948
- CR-EOMCCSD(T)  excitation energy (eV)       =      8.23576
- 
- 
- =========================================
- Excited-state calculation ( a2  symmetry)
- =========================================
- Dim. of EOMCC iter. space      500
- 
- x1 file size   =               30
- 
- x2 file size   =             2320
+ CR-EOMCCSD(T)  total energy / hartree       =       -38.083014201565781
+ CR-EOMCCSD(T)  excitation energy (eV)       =      8.23577
 
- EOMCCSD SOLVER TYPE  1
 
- No. of initial right vectors    5
-
- EOM-CCSD right-hand side iterations
- --------------------------------------------------------------
-      Residuum       Omega / hartree  Omega / eV    Cpu    Wall
- --------------------------------------------------------------
-
- Iteration   1 using    5 trial vectors
-   0.2880052614464   0.1579511358970    4.29807
-   0.3038632023256   0.2231822949479    6.07310     0.1     0.2
-
- Iteration   2 using    7 trial vectors
-   0.1379405998595   0.0579919318239    1.57804
-   0.0993655385078   0.1459262078795    3.97086     0.1     0.1
-
- Iteration   3 using    9 trial vectors
-   0.0551125182132   0.0363270122986    0.98851
-   0.0757740120006   0.1294255857094    3.52185     0.1     0.1
-
- Iteration   4 using   11 trial vectors
-   0.0186749149277   0.0336732848279    0.91630
-   0.0518111274750   0.1218841958156    3.31664     0.1     0.1
-
- Iteration   5 using   13 trial vectors
-   0.0063942550296   0.0333866568969    0.90850
-   0.0275502105821   0.1190881637314    3.24056     0.1     0.1
-
- Iteration   6 using   15 trial vectors
-   0.0024321868273   0.0333687281976    0.90801
-   0.0135051748305   0.1183637437466    3.22084     0.1     0.1
-
- Iteration   7 using   17 trial vectors
-   0.0008714042107   0.0333727340760    0.90812
-   0.0058517216021   0.1181870317983    3.21603     0.2     0.2
-
- Iteration   8 using   19 trial vectors
-   0.0002762914924   0.0333746182064    0.90817
-   0.0022075938295   0.1181583601336    3.21525     0.1     0.2
-
- Iteration   9 using   21 trial vectors
-   0.0000924228132   0.0333752679097    0.90819
-   0.0007457232125   0.1181476547874    3.21496     0.1     0.1
-
- Iteration  10 using   23 trial vectors
-   0.0000318781418   0.0333753505433    0.90819
-   0.0002831510638   0.1181434728833    3.21485     0.1     0.1
-
- Iteration  11 using   25 trial vectors
-   0.0000101987631   0.0333753142000    0.90819
-   0.0001054506400   0.1181436493180    3.21485     0.1     0.1
-
- Iteration  12 using   27 trial vectors
-   0.0000030800807   0.0333753248824    0.90819
-   0.0000354965866   0.1181442786136    3.21487     0.1     0.1
-
- Iteration  13 using   29 trial vectors
-   0.0000010219330   0.0333753342438    0.90819
-   0.0000126198026   0.1181444135914    3.21487     0.1     0.1
-
- Iteration  14 using   31 trial vectors
-   0.0000003219822   0.0333753361695    0.90819
-   0.0000045122265   0.1181444159554    3.21487     0.1     0.1
-
- Iteration  15 using   32 trial vectors
-   0.0000002702447   0.0333753353445    0.90819
-   0.0000014332345   0.1181444195161    3.21487     0.1     0.1
-
- Iteration  16 using   33 trial vectors
-   0.0000002684233   0.0333753352520    0.90819
-   0.0000004601410   0.1181444223884    3.21487     0.1     0.1
- --------------------------------------------------------------
- Iterations converged
- ------------------
-
- Excited state root  1
- Excitation energy / hartree =        0.033375335252001
-                   / eV      =        0.908189467512479
- largest EOMCCSD amplitudes: R1 and R2
-
- Singles contributions
-     5b1  (alpha) ---     3a1  (alpha)        0.5431071203
-     9b1  (alpha) ---     3a1  (alpha)       -0.3214925048
-    22b1  (alpha) ---     3a1  (alpha)       -0.1047154575
-     5b1  (beta ) ---     3a1  (beta )       -0.5326614868
-     9b1  (beta ) ---     3a1  (beta )        0.3103903550
-
- Doubles contributions
-     5b1  (alpha)     4b2  (beta ) ---     4b2  (alpha)     3a1  (beta )        0.3123331550
-     9b1  (alpha)     4b2  (beta ) ---     4b2  (alpha)     3a1  (beta )       -0.1880654816
- ------------------
-
- Excited state root  2
- Excitation energy / hartree =        0.118144422388413
-                   / eV      =        3.214874674616813
- largest EOMCCSD amplitudes: R1 and R2
-
- Singles contributions
-     5b1  (alpha) ---     3a1  (alpha)       -0.5616583170
-     9b1  (alpha) ---     3a1  (alpha)        0.2920275331
-     5b1  (beta ) ---     3a1  (beta )       -0.6349698229
-     9b1  (beta ) ---     3a1  (beta )        0.3122692166
-
- Doubles contributions
-     5b1  (alpha)     4b2  (beta ) ---     4b2  (alpha)     3a1  (beta )       -0.1230790808
-======= CR-EOMCCSD(T) calculation ======
-corresponding R0 value =     0.000000
-          
-CR-EOMCCSD(T) Intermediates cpu wall time             0.1            0.1
- creom_N i2_1 nr of boxes                     13
- creom_N i2_2 nr of boxes                    147
- creom_N i2_3 nr of boxes                     20
- creom_N i2_4 nr of boxes                    155
-          
-          
-CR-EOMCCSD(T) triples loop cpu wall             0.0            0.0
-          
- CR-EOMCCSD(T)  total energy / hartree       =       -38.356829021979365
- CR-EOMCCSD(T)  excitation energy (eV)       =      0.78488
- 
-======= CR-EOMCCSD(T) calculation ======
-corresponding R0 value =     0.000000
-          
-CR-EOMCCSD(T) Intermediates cpu wall time             0.1            0.1
- creom_N i2_1 nr of boxes                     13
- creom_N i2_2 nr of boxes                    147
- creom_N i2_3 nr of boxes                     20
- creom_N i2_4 nr of boxes                    155
-          
-          
-CR-EOMCCSD(T) triples loop cpu wall             0.0            0.0
-          
- CR-EOMCCSD(T)  total energy / hartree       =       -38.269729710579966
- CR-EOMCCSD(T)  excitation energy (eV)       =      3.15497
- 
- 
  =========================================
  Excited-state calculation ( a1  symmetry)
  =========================================
  Dim. of EOMCC iter. space      500
- 
+
  x1 file size   =               40
- 
+
  x2 file size   =             2832
 
  EOMCCSD SOLVER TYPE  1
+  maxdiff =   0.23936780704700061     
 
  No. of initial right vectors    3
 
@@ -1373,175 +1223,299 @@ CR-EOMCCSD(T) triples loop cpu wall             0.0            0.0
  --------------------------------------------------------------
 
  Iteration   1 using    3 trial vectors
-   0.2881703340639   0.3364392092252    9.15498
-   0.2815549670884   0.3840868664076   10.45154     0.1     0.1
+EOMCCSD_X1_NTS --- OK
+EOMCCSD_X2_NTS --- OK
+   0.2881702724538   0.3364393133399    9.15498
+   0.2815549276773   0.3840869834146   10.45154     0.2     0.2
 
  Iteration   2 using    5 trial vectors
-   0.0912228965723   0.2574042810629    7.00433
-   0.0716118588105   0.3144279488704    8.55602     0.1     0.1
+   0.0912229053301   0.2574043827680    7.00433
+   0.0716118841165   0.3144280578417    8.55603     0.2     0.2
 
  Iteration   3 using    7 trial vectors
-   0.0560348189837   0.2409922247841    6.55773
-   0.0434811051946   0.3050527175666    8.30091     0.1     0.1
+   0.0560348025669   0.2409923233404    6.55774
+   0.0434811370865   0.3050528138360    8.30091     0.3     0.3
 
  Iteration   4 using    9 trial vectors
-   0.0284036291082   0.2361185686327    6.42512
-   0.1195391950892   0.2937258114032    7.99269     0.1     0.1
+   0.0284036342192   0.2361186744667    6.42512
+   0.1195394952718   0.2937258894318    7.99269     0.3     0.3
 
  Iteration   5 using   11 trial vectors
-   0.1860476960226   0.1660396207999    4.51817
-   0.0143085648684   0.2357062919178    6.41390     0.1     0.1
+   0.1860475221931   0.1660396503386    4.51817
+   0.0143085878600   0.2357064018078    6.41390     0.4     0.4
 
  Iteration   6 using   13 trial vectors
-   0.0713579494770   0.1339591626388    3.64522
-   0.0088397600296   0.2354796153371    6.40773     0.1     0.2
+   0.0713579149497   0.1339592565404    3.64522
+   0.0088397850592   0.2354797236501    6.40773     0.4     0.4
 
  Iteration   7 using   15 trial vectors
-   0.0447626836716   0.1284216478460    3.49453
-   0.0146280239686   0.2353418763039    6.40398     0.2     0.2
+   0.0447628853315   0.1284217094500    3.49453
+   0.0146282018942   0.2353419815156    6.40398     0.5     0.5
 
  Iteration   8 using   17 trial vectors
-   0.0380931640187   0.1237013333744    3.36609
-   0.1553447706979   0.2205134449926    6.00048     0.1     0.1
+   0.0380932627381   0.1237013387979    3.36609
+   0.1553439795284   0.2205130948536    6.00047     0.5     0.5
 
  Iteration   9 using   19 trial vectors
-   0.0180979769443   0.1218168772736    3.31481
-   0.0632672193870   0.1960821762122    5.33567     0.1     0.1
+   0.0180979616449   0.1218168724110    3.31481
+   0.0632667487216   0.1960821386158    5.33567     0.6     0.6
 
  Iteration  10 using   21 trial vectors
-   0.0061783058636   0.1214640566003    3.30521
-   0.0240313919646   0.1916990091628    5.21640     0.1     0.1
+   0.0061782874032   0.1214640519062    3.30521
+   0.0240311916844   0.1916990416823    5.21640     0.6     0.6
 
  Iteration  11 using   23 trial vectors
-   0.0021775919554   0.1214235805337    3.30411
-   0.0096250550952   0.1911621538503    5.20179     0.1     0.1
+   0.0021775856394   0.1214235755379    3.30411
+   0.0096249889129   0.1911621949207    5.20179     0.7     0.7
 
  Iteration  12 using   25 trial vectors
-   0.0007035792407   0.1214129727989    3.30382
-   0.0035174614842   0.1910737943016    5.19938     0.1     0.2
+   0.0007035787709   0.1214129677351    3.30382
+   0.0035174473467   0.1910738360905    5.19939     0.8     0.8
 
  Iteration  13 using   27 trial vectors
-   0.0002281339233   0.1214102463788    3.30374
-   0.0014191119630   0.1910482454540    5.19869     0.1     0.2
+   0.0002281341840   0.1214102413276    3.30374
+   0.0014191068923   0.1910482878176    5.19869     0.8     0.8
 
  Iteration  14 using   29 trial vectors
-   0.0000773695572   0.1214103973355    3.30375
-   0.0005946388044   0.1910427195369    5.19854     0.1     0.2
+   0.0000773696855   0.1214103922810    3.30375
+   0.0005946367427   0.1910427620119    5.19854     0.9     0.9
 
  Iteration  15 using   31 trial vectors
-   0.0000271827583   0.1214104797275    3.30375
-   0.0002389433679   0.1910420851041    5.19852     0.1     0.2
+   0.0000271827907   0.1214104746717    3.30375
+   0.0002389422531   0.1910421275209    5.19852     1.0     1.0
 
  Iteration  16 using   33 trial vectors
-   0.0000089405732   0.1214104891595    3.30375
-   0.0000837852158   0.1910416145217    5.19851     0.1     0.2
+   0.0000089405619   0.1214104841037    3.30375
+   0.0000837847557   0.1910416569242    5.19851     1.0     1.0
 
  Iteration  17 using   35 trial vectors
-   0.0000030790811   0.1214105111988    3.30375
-   0.0000281353454   0.1910415668397    5.19851     0.1     0.2
+   0.0000030790707   0.1214105061426    3.30375
+   0.0000281351374   0.1910416092326    5.19851     0.9     0.9
 
- Iteration  18 using   37 trial vectors
-   0.0000009886239   0.1214105158479    3.30375
-   0.0000092684515   0.1910414917878    5.19851     0.1     0.2
+ Iteration  18 using   36 trial vectors
+   0.0000020280484   0.1214105090063    3.30375
+   0.0000092649684   0.1910415326744    5.19851     0.9     0.9
 
- Iteration  19 using   38 trial vectors
-   0.0000006961105   0.1214105150622    3.30375
-   0.0000034250933   0.1910414571825    5.19850     0.1     0.1
-
- Iteration  20 using   39 trial vectors
-   0.0000006642648   0.1214105144691    3.30375
-   0.0000015263972   0.1910414582635    5.19850     0.1     0.1
-
- Iteration  21 using   40 trial vectors
-   0.0000006572557   0.1214105144483    3.30375
-   0.0000006332139   0.1910414637321    5.19850     0.2     0.3
+ Iteration  19 using   37 trial vectors
+   0.0000019104846   0.1214105081927    3.30375
+   0.0000034337757   0.1910414987775    5.19851     0.7     0.7
  --------------------------------------------------------------
  Iterations converged
  ------------------
 
  Excited state root  1
- Excitation energy / hartree =        0.121410514448318
-                   / eV      =        3.303749599357950
+ Excitation energy / hartree =        0.121410508192742
+                   / eV      =        3.303749429134995
  largest EOMCCSD amplitudes: R1 and R2
 
  Singles contributions
-     4b2  (beta ) ---     3a1  (beta )        0.9173762063
+     4b1  (beta ) ---     3a1  (beta )        0.9173767480
 
  Doubles contributions
-     5b1  (alpha)     5b1  (beta ) ---     4b2  (alpha)     3a1  (beta )       -0.2271046257
-     5b1  (alpha)     9b1  (beta ) ---     4b2  (alpha)     3a1  (beta )        0.1296224222
-     9b1  (alpha)     5b1  (beta ) ---     4b2  (alpha)     3a1  (beta )        0.1369007614
+     5b2  (alpha)     5b2  (beta ) ---     4b1  (alpha)     3a1  (beta )       -0.2271034422
+     5b2  (alpha)     9b2  (beta ) ---     4b1  (alpha)     3a1  (beta )        0.1296215120
+     9b2  (alpha)     5b2  (beta ) ---     4b1  (alpha)     3a1  (beta )        0.1368999538
  ------------------
 
  Excited state root  2
- Excitation energy / hartree =        0.191041463732061
-                   / eV      =        5.198504941136884
+ Excitation energy / hartree =        0.191041498777497
+                   / eV      =        5.198505894772124
  largest EOMCCSD amplitudes: R1 and R2
 
  Singles contributions
-     4b2  (beta ) ---     3a1  (beta )       -0.3427941902
+     4b1  (beta ) ---     3a1  (beta )       -0.3427936639
 
  Doubles contributions
-     5b1  (alpha)     5b1  (beta ) ---     4b2  (alpha)     3a1  (beta )       -0.6872346855
-     5b1  (alpha)     9b1  (beta ) ---     4b2  (alpha)     3a1  (beta )        0.3557514589
-     5b1  (alpha)    22b1  (beta ) ---     4b2  (alpha)     3a1  (beta )        0.1193322425
-     9b1  (alpha)     5b1  (beta ) ---     4b2  (alpha)     3a1  (beta )        0.3880090871
-     9b1  (alpha)     9b1  (beta ) ---     4b2  (alpha)     3a1  (beta )       -0.1739666600
-    22b1  (alpha)     5b1  (beta ) ---     4b2  (alpha)     3a1  (beta )        0.1382333092
+     5b2  (alpha)     5b2  (beta ) ---     4b1  (alpha)     3a1  (beta )       -0.6872354478
+     5b2  (alpha)     9b2  (beta ) ---     4b1  (alpha)     3a1  (beta )        0.3557490042
+     5b2  (alpha)    22b2  (beta ) ---     4b1  (alpha)     3a1  (beta )        0.1193316240
+     9b2  (alpha)     5b2  (beta ) ---     4b1  (alpha)     3a1  (beta )        0.3880108097
+     9b2  (alpha)     9b2  (beta ) ---     4b1  (alpha)     3a1  (beta )       -0.1739660082
+    22b2  (alpha)     5b2  (beta ) ---     4b1  (alpha)     3a1  (beta )        0.1382347814
 ======= CR-EOMCCSD(T) calculation ======
 corresponding R0 value =     0.000000
           
 CR-EOMCCSD(T) Intermediates cpu wall time             0.1            0.1
- creom_N i2_1 nr of boxes                     19
- creom_N i2_2 nr of boxes                    151
- creom_N i2_3 nr of boxes                     20
- creom_N i2_4 nr of boxes                    155
+ creom_N i2_1 nr of boxes                    19
+ creom_N i2_2 nr of boxes                   151
+ creom_N i2_3 nr of boxes                    20
+ creom_N i2_4 nr of boxes                   155
           
           
 CR-EOMCCSD(T) triples loop cpu wall             0.0            0.0
           
- CR-EOMCCSD(T)  total energy / hartree       =       -38.267576521710183
+ CR-EOMCCSD(T)  total energy / hartree       =       -38.267576547337100
  CR-EOMCCSD(T)  excitation energy (eV)       =      3.21357
- 
+
 ======= CR-EOMCCSD(T) calculation ======
 corresponding R0 value =     0.000000
           
 CR-EOMCCSD(T) Intermediates cpu wall time             0.1            0.1
- creom_N i2_1 nr of boxes                     19
- creom_N i2_2 nr of boxes                    151
- creom_N i2_3 nr of boxes                     20
- creom_N i2_4 nr of boxes                    155
+ creom_N i2_1 nr of boxes                    19
+ creom_N i2_2 nr of boxes                   151
+ creom_N i2_3 nr of boxes                    20
+ creom_N i2_4 nr of boxes                   155
           
           
 CR-EOMCCSD(T) triples loop cpu wall             0.0            0.0
           
- CR-EOMCCSD(T)  total energy / hartree       =       -38.225564169008010
+ CR-EOMCCSD(T)  total energy / hartree       =       -38.225564230435992
  CR-EOMCCSD(T)  excitation energy (eV)       =      4.35678
- 
 
- Task  times  cpu:       13.5s     wall:       17.3s
- 
- 
+
+ =========================================
+ Excited-state calculation ( a2  symmetry)
+ =========================================
+ Dim. of EOMCC iter. space      500
+
+ x1 file size   =               30
+
+ x2 file size   =             2320
+
+ EOMCCSD SOLVER TYPE  1
+  maxdiff =   0.48182837707913700     
+
+ No. of initial right vectors    5
+
+ EOM-CCSD right-hand side iterations
+ --------------------------------------------------------------
+      Residuum       Omega / hartree  Omega / eV    Cpu    Wall
+ --------------------------------------------------------------
+
+ Iteration   1 using    5 trial vectors
+EOMCCSD_X1_NTS --- OK
+EOMCCSD_X2_NTS --- OK
+   0.2880052690473   0.1579511677325    4.29807
+   0.3038631498571   0.2231822972130    6.07310     0.4     0.4
+
+ Iteration   2 using    7 trial vectors
+   0.1379406190982   0.0579919915913    1.57804
+   0.0993656761793   0.1459262079509    3.97086     0.2     0.2
+
+ Iteration   3 using    9 trial vectors
+   0.0551125455649   0.0363270640068    0.98851
+   0.0757741156893   0.1294255186094    3.52185     0.3     0.3
+
+ Iteration   4 using   11 trial vectors
+   0.0186749231077   0.0336733343049    0.91630
+   0.0518109144170   0.1218841465837    3.31664     0.3     0.3
+
+ Iteration   5 using   13 trial vectors
+   0.0063942617729   0.0333867062242    0.90850
+   0.0275500680946   0.1190881432477    3.24055     0.4     0.4
+
+ Iteration   6 using   15 trial vectors
+   0.0024321921291   0.0333687778741    0.90801
+   0.0135050999691   0.1183637313737    3.22084     0.4     0.4
+
+ Iteration   7 using   17 trial vectors
+   0.0008714065785   0.0333727838096    0.90812
+   0.0058516824808   0.1181870212148    3.21603     0.5     0.5
+
+ Iteration   8 using   19 trial vectors
+   0.0002762924473   0.0333746679438    0.90817
+   0.0022075783044   0.1181583498670    3.21525     0.6     0.6
+
+ Iteration   9 using   21 trial vectors
+   0.0000924231752   0.0333753176465    0.90819
+   0.0007457185909   0.1181476446520    3.21496     0.6     0.6
+
+ Iteration  10 using   23 trial vectors
+   0.0000318782623   0.0333754002773    0.90819
+   0.0002831494258   0.1181434627738    3.21485     0.7     0.7
+
+ Iteration  11 using   25 trial vectors
+   0.0000101987975   0.0333753639336    0.90819
+   0.0001054500660   0.1181436391997    3.21485     0.7     0.7
+
+ Iteration  12 using   27 trial vectors
+   0.0000030800915   0.0333753746164    0.90819
+   0.0000354963964   0.1181442684877    3.21487     0.6     0.6
+
+ Iteration  13 using   28 trial vectors
+   0.0000027496877   0.0333753774315    0.90819
+   0.0000126254775   0.1181444042973    3.21487     0.6     0.6
+
+ Iteration  14 using   29 trial vectors
+   0.0000027320565   0.0333753772089    0.90819
+   0.0000045265300   0.1181444044080    3.21487     0.5     0.5
+ --------------------------------------------------------------
+ Iterations converged
+ ------------------
+
+ Excited state root  1
+ Excitation energy / hartree =        0.033375377208867
+                   / eV      =        0.908190609217403
+ largest EOMCCSD amplitudes: R1 and R2
+
+ Singles contributions
+     5b2  (alpha) ---     3a1  (alpha)        0.5431068909
+     9b2  (alpha) ---     3a1  (alpha)       -0.3214925542
+    22b2  (alpha) ---     3a1  (alpha)       -0.1047155504
+     5b2  (beta ) ---     3a1  (beta )       -0.5326615737
+     9b2  (beta ) ---     3a1  (beta )        0.3103905379
+
+ Doubles contributions
+     5b2  (alpha)     4b1  (beta ) ---     4b1  (alpha)     3a1  (beta )        0.3123330994
+     9b2  (alpha)     4b1  (beta ) ---     4b1  (alpha)     3a1  (beta )       -0.1880654201
+ ------------------
+
+ Excited state root  2
+ Excitation energy / hartree =        0.118144404407951
+                   / eV      =        3.214874185343352
+ largest EOMCCSD amplitudes: R1 and R2
+
+ Singles contributions
+     5b2  (alpha) ---     3a1  (alpha)       -0.5616581289
+     9b2  (alpha) ---     3a1  (alpha)        0.2920274497
+     5b2  (beta ) ---     3a1  (beta )       -0.6349701347
+     9b2  (beta ) ---     3a1  (beta )        0.3122690377
+
+ Doubles contributions
+     5b2  (alpha)     4b1  (beta ) ---     4b1  (alpha)     3a1  (beta )       -0.1230784969
+======= CR-EOMCCSD(T) calculation ======
+corresponding R0 value =     0.000000
+          
+CR-EOMCCSD(T) Intermediates cpu wall time             0.1            0.1
+ creom_N i2_1 nr of boxes                    13
+ creom_N i2_2 nr of boxes                   147
+ creom_N i2_3 nr of boxes                    20
+ creom_N i2_4 nr of boxes                   155
+          
+          
+CR-EOMCCSD(T) triples loop cpu wall             0.0            0.0
+          
+ CR-EOMCCSD(T)  total energy / hartree       =       -38.356829081113062
+ CR-EOMCCSD(T)  excitation energy (eV)       =      0.78488
+
+======= CR-EOMCCSD(T) calculation ======
+corresponding R0 value =     0.000000
+          
+CR-EOMCCSD(T) Intermediates cpu wall time             0.1            0.1
+ creom_N i2_1 nr of boxes                    13
+ creom_N i2_2 nr of boxes                   147
+ creom_N i2_3 nr of boxes                    20
+ creom_N i2_4 nr of boxes                   155
+          
+          
+CR-EOMCCSD(T) triples loop cpu wall             0.0            0.0
+          
+ CR-EOMCCSD(T)  total energy / hartree       =       -38.269729808247099
+ CR-EOMCCSD(T)  excitation energy (eV)       =      3.15497
+
+
+ Task  times  cpu:       61.3s     wall:       61.3s
+
+
                                 NWChem Input Module
                                 -------------------
- 
- 
+
+
  Summary of allocated global arrays
 -----------------------------------
   No active global arrays
 
 
-
-                         GA Statistics for process    0
-                         ------------------------------
-
-       create   destroy   get      put      acc     scatter   gather  read&inc
-calls: 5.29e+04 5.29e+04 4.12e+05 5.31e+04 1.22e+05    0        0     3.88e+05 
-number of processes/call -2.20e+13 1.55e+14 -4.50e+13 0.00e+00 0.00e+00
-bytes total:             7.53e+08 1.84e+07 1.17e+08 0.00e+00 0.00e+00 3.10e+06
-bytes remote:            3.75e+08 9.70e+06 7.60e+07 0.00e+00 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 7908736 bytes
- 
 MA_summarize_allocated_blocks: starting scan ...
 MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
 MA usage statistics:
@@ -1550,45 +1524,64 @@ MA usage statistics:
 					      heap	     stack
 					      ----	     -----
 	current number of blocks	         0	         0
-	maximum number of blocks	        17	        45
+	maximum number of blocks	        17	        58
 	current total bytes		         0	         0
 	maximum total bytes		     80152	  22509912
 	maximum total K-bytes		        81	     22510
 	maximum total M-bytes		         1	        23
- 
- 
+
+
                                      CITATION
                                      --------
                 Please cite the following reference when publishing
                            results obtained with NWChem:
- 
-                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
-              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
-                        E. Apra, T.L. Windus, W.A. de Jong
-                 "NWChem: a comprehensive and scalable open-source
-                  solution for large scale molecular simulations"
-                      Comput. Phys. Commun. 181, 1477 (2010)
-                           doi:10.1016/j.cpc.2010.04.018
- 
+
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+
                                       AUTHORS
                                       -------
-          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
-       T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
-        J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
-    S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa,
-      Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov,
-            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
-   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
-        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
-      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
-    M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
-      Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
-      G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall,
-      J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt,
-      P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall,
-    D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson,
-     J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
-      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
-      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
+  E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
+       A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
+   H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
+    K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
+     M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
+     S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
+      V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
+        J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
+        A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
+     D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
+     B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis,
+     A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
+   H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
+    K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
+   H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
+   A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
+   R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
+   K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
+                               A. T. Wong, Z. Zhang.
 
- Total times  cpu:       13.5s     wall:       17.3s
+ Total times  cpu:       61.4s     wall:       61.4s

From f4acc1906b98f76f9852d55dc744145179b0a9d3 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 20 Aug 2024 17:41:18 -0700
Subject: [PATCH 348/407] release 7.2.3 [ci skip]

---
 src/config/makefile.h | 2 +-
 src/nwchem.F          | 8 ++++----
 2 files changed, 5 insertions(+), 5 deletions(-)

diff --git a/src/config/makefile.h b/src/config/makefile.h
index ad1a5ee6c8..0fc98d3c3b 100644
--- a/src/config/makefile.h
+++ b/src/config/makefile.h
@@ -20,7 +20,7 @@
 # For development tree 
 #RELEASE := 
 # For current release tree
-RELEASE := 7.2.1
+RELEASE := 7.2.3
 
 #
 ifndef NWCHEM_TOP
diff --git a/src/nwchem.F b/src/nwchem.F
index e3bfbda6fd..d4e1bc10f5 100644
--- a/src/nwchem.F
+++ b/src/nwchem.F
@@ -30,7 +30,7 @@ c
 c  $Id$
 c
 c  ======================================================================================================
-C> \mainpage Northwest Computational Chemistry Package (NWChem) 7.2.1
+C> \mainpage Northwest Computational Chemistry Package (NWChem) 7.2.3
 C>
 C> NWChem is an open-source computational chemistry package distributed under the terms of
 C> the Educational Community License (ECL) 2.0
@@ -61,7 +61,7 @@ C>   <I>Computer Physics Communications</I>, <b>181</b>, 1477–1489, DOI: <a hr
 C>
 C> provides details on the codes capabilities.
 C>
-C> Copyright (c) 1994-2022 Pacific Northwest National Laboratory, Battelle Memorial Institute
+C> Copyright (c) 1994-2024 Pacific Northwest National Laboratory, Battelle Memorial Institute
 C>
 C> Environmental Molecular Sciences Laboratory (EMSL)<br>
 C> Pacific Northwest National Laboratory<br>
@@ -470,7 +470,7 @@ c
       write(LuOut,*)
       write(LuOut,*)
       call util_print_centered(LuOut,
-     $     'Northwest Computational Chemistry Package (NWChem) 7.2.1',
+     $     'Northwest Computational Chemistry Package (NWChem) 7.2.3',
      $     40, .true.)
       write(LuOut,*)
       write(LuOut,*)
@@ -566,7 +566,7 @@ C
 C  Print version information to ecce.out file
 C
       compiled(inp_strlen(compiled)+1:inp_strlen(compiled)+25) = 
-     $         ' Version 7.2.1'
+     $         ' Version 7.2.3'
       call ecce_print_version(compiled(1:inp_strlen(compiled)))
 C
       If ( Inp_StrLen(BatchID) .gt. 0) then

From 568700f845f4eab5af5f2316ed3ca0b7428cf5b6 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 21 Aug 2024 16:01:49 -0700
Subject: [PATCH 349/407] fix crypt.h libxcrypt on conda-forge

---
 src/python/GNUmakefile | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/src/python/GNUmakefile b/src/python/GNUmakefile
index 3a88e49052..2abe3b58ca 100644
--- a/src/python/GNUmakefile
+++ b/src/python/GNUmakefile
@@ -20,6 +20,9 @@ ifndef PYTHONVERSION
 endif
 
 LIB_INCLUDES = $(shell python$(PYTHONVERSION)-config --includes| sed -e "s/\-iwithsysroot/\-I/g")
+ifdef CONDA_BUILD_SYSROOT
+LIB_INCLUDES += -I${PREFIX}/include
+endif
 
 
 

From ef195be0b266074189cf0522626e92601875c41d Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 21 Aug 2024 16:25:33 -0700
Subject: [PATCH 350/407] 723 update

---
 contrib/git.nwchem/dotar_release.sh | 10 ++++++----
 1 file changed, 6 insertions(+), 4 deletions(-)

diff --git a/contrib/git.nwchem/dotar_release.sh b/contrib/git.nwchem/dotar_release.sh
index 5a2e996d69..7b8c126649 100755
--- a/contrib/git.nwchem/dotar_release.sh
+++ b/contrib/git.nwchem/dotar_release.sh
@@ -1,12 +1,13 @@
 #!/usr/bin/env bash
 Vx=7
-Vy=2
+Vy=3
 Vz=0
 NWVER="$Vx"."$Vy"."$Vz"-release
 unset NWCHEM_TOP
 export USE_MPI=y
 TOPDIR=nwchem-"$Vx"."$Vy"."$Vz"
-BRANCH=release-"$Vx"-"$Vy"-"$Vz"
+#BRANCH=release-"$Vx"-"$Vy"-"$Vz"
+BRANCH=hotfix/release-7-2-0
 #TOPDIR=nwchem
 #BRANCH=master
 # need to change BRANCH for patch releases
@@ -24,8 +25,9 @@ cd ..
 # set USE_64TO32=y on by default since we do make 64_to_32 for this tarball
 patch -p1  < ../contrib/git.nwchem/use6432y.patch
 # do  make 64_to_32 
-export NWCHEM_MODULES=all\ python\ gwmol
-make nwchem_config NWCHEM_MODULES=all\ python
+export USE_TBLITE=1
+export NWCHEM_MODULES=all\ python\ gwmol\ xtb
+make nwchem_config NWCHEM_MODULES=all\ python\ xtb
 export EACCSD=1
 export IPCCSD=1
 export CCSDTQ=1

From 252807be2cbc243d3bc7e821406f2b9f830e647d Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 21 Aug 2024 16:26:12 -0700
Subject: [PATCH 351/407] action for generating release tarballs

---
 .github/workflows/nwchem_releasetar.yaml | 33 ++++++++++++++++++++++++
 1 file changed, 33 insertions(+)
 create mode 100644 .github/workflows/nwchem_releasetar.yaml

diff --git a/.github/workflows/nwchem_releasetar.yaml b/.github/workflows/nwchem_releasetar.yaml
new file mode 100644
index 0000000000..2c910021b0
--- /dev/null
+++ b/.github/workflows/nwchem_releasetar.yaml
@@ -0,0 +1,33 @@
+name: NWChem_Release_Tar
+
+on:
+  push:
+    paths-ignore:
+      - .gitlab-ci.yml
+  repository_dispatch:
+    types: [backend_automation]
+  workflow_dispatch:
+jobs:
+  do_tar:
+    runs-on: ubuntu-latest
+    steps:
+      - name: install pkg
+        run: |
+          sudo apt-get install -y curl make perl bash bzip2 tar gzip          
+      - name: grab script
+        run: |
+          curl -LJO https://raw.githubusercontent.com/$GITHUB_REPOSITORY_OWNER/nwchem/$GITHUB_REF_NAME/contrib/git.nwchem/dotar_release.sh
+          chmod +x ./dotar_release.sh
+      - name: run script
+        run: |
+          ./dotar_release.sh
+          ls -Rlrt
+      - name: generate tempdir name
+        run: |
+          echo "tmpdir_name=temp.$(date +%Y%m%d)" >>  $GITHUB_ENV
+          ls -Rlrt ${{ env.tmpdir_name }}
+      - name: Upload artifacts
+        uses: actions/upload-artifact@v4
+        with:
+          name: nwchem-tarball
+          path: ${{ env.tmpdir_name }}

From 3206f20a5949dd8b97585bf7e326ef02269012e6 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 21 Aug 2024 16:34:59 -0700
Subject: [PATCH 352/407] mpif90

---
 .github/workflows/nwchem_releasetar.yaml | 5 +----
 1 file changed, 1 insertion(+), 4 deletions(-)

diff --git a/.github/workflows/nwchem_releasetar.yaml b/.github/workflows/nwchem_releasetar.yaml
index 2c910021b0..47e4e0d020 100644
--- a/.github/workflows/nwchem_releasetar.yaml
+++ b/.github/workflows/nwchem_releasetar.yaml
@@ -1,9 +1,6 @@
 name: NWChem_Release_Tar
 
 on:
-  push:
-    paths-ignore:
-      - .gitlab-ci.yml
   repository_dispatch:
     types: [backend_automation]
   workflow_dispatch:
@@ -13,7 +10,7 @@ jobs:
     steps:
       - name: install pkg
         run: |
-          sudo apt-get install -y curl make perl bash bzip2 tar gzip          
+          sudo apt-get install -y curl make perl bash bzip2 tar gzip openmpi-bin
       - name: grab script
         run: |
           curl -LJO https://raw.githubusercontent.com/$GITHUB_REPOSITORY_OWNER/nwchem/$GITHUB_REF_NAME/contrib/git.nwchem/dotar_release.sh

From b922b12bbfdb8c46064a88692d013358d651125c Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 21 Aug 2024 16:35:19 -0700
Subject: [PATCH 353/407] BLAS_SIZE

---
 contrib/git.nwchem/dotar_release.sh | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/contrib/git.nwchem/dotar_release.sh b/contrib/git.nwchem/dotar_release.sh
index 7b8c126649..23f7913aba 100755
--- a/contrib/git.nwchem/dotar_release.sh
+++ b/contrib/git.nwchem/dotar_release.sh
@@ -24,7 +24,8 @@ cd ../util
 cd ..
 # set USE_64TO32=y on by default since we do make 64_to_32 for this tarball
 patch -p1  < ../contrib/git.nwchem/use6432y.patch
-# do  make 64_to_32 
+# do  make 64_to_32
+export BLAS_SIZE=4
 export USE_TBLITE=1
 export NWCHEM_MODULES=all\ python\ gwmol\ xtb
 make nwchem_config NWCHEM_MODULES=all\ python\ xtb

From 224986d0fbee48b3e235e7bf88beb7403be9eecf Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 21 Aug 2024 16:37:32 -0700
Subject: [PATCH 354/407] formatting [ci skip]

---
 .github/workflows/nwchem_releasetar.yaml | 1 +
 1 file changed, 1 insertion(+)

diff --git a/.github/workflows/nwchem_releasetar.yaml b/.github/workflows/nwchem_releasetar.yaml
index 47e4e0d020..6884a17ee4 100644
--- a/.github/workflows/nwchem_releasetar.yaml
+++ b/.github/workflows/nwchem_releasetar.yaml
@@ -4,6 +4,7 @@ on:
   repository_dispatch:
     types: [backend_automation]
   workflow_dispatch:
+
 jobs:
   do_tar:
     runs-on: ubuntu-latest

From 51127f3f2c1e899e2642a644e38b23c4fc2243b5 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 21 Aug 2024 17:28:27 -0700
Subject: [PATCH 355/407] dir name [ci skip]

---
 .github/workflows/nwchem_releasetar.yaml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/nwchem_releasetar.yaml b/.github/workflows/nwchem_releasetar.yaml
index 6884a17ee4..857187273e 100644
--- a/.github/workflows/nwchem_releasetar.yaml
+++ b/.github/workflows/nwchem_releasetar.yaml
@@ -28,4 +28,4 @@ jobs:
         uses: actions/upload-artifact@v4
         with:
           name: nwchem-tarball
-          path: ${{ env.tmpdir_name }}
+          path: ${{ env.tmpdir_name }}/

From 96776821bcc1f9df822d6bc4d135c9aa2f89da36 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 21 Aug 2024 17:30:08 -0700
Subject: [PATCH 356/407] tar names [ci skip]

---
 .github/workflows/nwchem_releasetar.yaml | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/.github/workflows/nwchem_releasetar.yaml b/.github/workflows/nwchem_releasetar.yaml
index 857187273e..698514e075 100644
--- a/.github/workflows/nwchem_releasetar.yaml
+++ b/.github/workflows/nwchem_releasetar.yaml
@@ -23,9 +23,9 @@ jobs:
       - name: generate tempdir name
         run: |
           echo "tmpdir_name=temp.$(date +%Y%m%d)" >>  $GITHUB_ENV
-          ls -Rlrt ${{ env.tmpdir_name }}
+          ls -Rlrt ${{ env.tmpdir_name }}/*tar*
       - name: Upload artifacts
         uses: actions/upload-artifact@v4
         with:
           name: nwchem-tarball
-          path: ${{ env.tmpdir_name }}/
+          path: ${{ env.tmpdir_name }}/*tar*

From 456f9366a5d87df8a199802bd21a0d2fca725b62 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 21 Aug 2024 18:19:41 -0700
Subject: [PATCH 357/407] fix

---
 .github/workflows/nwchem_releasetar.yaml | 5 +++--
 1 file changed, 3 insertions(+), 2 deletions(-)

diff --git a/.github/workflows/nwchem_releasetar.yaml b/.github/workflows/nwchem_releasetar.yaml
index 698514e075..8f6db466de 100644
--- a/.github/workflows/nwchem_releasetar.yaml
+++ b/.github/workflows/nwchem_releasetar.yaml
@@ -19,11 +19,12 @@ jobs:
       - name: run script
         run: |
           ./dotar_release.sh
-          ls -Rlrt
       - name: generate tempdir name
         run: |
           echo "tmpdir_name=temp.$(date +%Y%m%d)" >>  $GITHUB_ENV
-          ls -Rlrt ${{ env.tmpdir_name }}/*tar*
+      - name: check tempdir
+        run: |
+          ls -lrt ${{ env.tmpdir_name }}/*tar*
       - name: Upload artifacts
         uses: actions/upload-artifact@v4
         with:

From 510a67d9f649beb6e19a850b69b3aac6a663c69d Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 21 Aug 2024 18:19:58 -0700
Subject: [PATCH 358/407] cleanup

---
 contrib/git.nwchem/dotar_release.sh | 6 ++++++
 1 file changed, 6 insertions(+)

diff --git a/contrib/git.nwchem/dotar_release.sh b/contrib/git.nwchem/dotar_release.sh
index 23f7913aba..ee2f8bc6b9 100755
--- a/contrib/git.nwchem/dotar_release.sh
+++ b/contrib/git.nwchem/dotar_release.sh
@@ -46,15 +46,21 @@ cd ..
 echo 'revision ' $REVGIT
 pwd
 rm -f *md5 *tar*
+echo 'generating tarballs '
 tar --exclude=".git" -czf nwchem-"${NWVER}".revision-"${REVGIT}"-src.`date +%Y-%m-%d`.tar.gz $TOPDIR/*
+echo 'tarball #1 done'
 md5sum nwchem-"${NWVER}".revision-"${REVGIT}"-src.`date +%Y-%m-%d`.tar.gz > nwchem-"${NWVER}".revision"${REVGIT}"-src.`date +%Y-%m-%d`.tar.gz.md5
 tar --exclude=".git" -cjf nwchem-"${NWVER}".revision-"${REVGIT}"-src.`date +%Y-%m-%d`.tar.bz2 $TOPDIR/*
+echo 'tarball #2 done'
 md5sum nwchem-"${NWVER}".revision-"${REVGIT}"-src.`date +%Y-%m-%d`.tar.bz2 >  nwchem-"${NWVER}".revision"${REVGIT}"-src.`date +%Y-%m-%d`.tar.bz2.md5
 tar --exclude=".git" -cJf nwchem-"${NWVER}".revision-"${REVGIT}"-src.`date +%Y-%m-%d`.tar.xz $TOPDIR/*
+echo 'tarball #3 done'
 md5sum nwchem-"${NWVER}".revision-"${REVGIT}"-src.`date +%Y-%m-%d`.tar.xz >  nwchem-"${NWVER}".revision"${REVGIT}"-src.`date +%Y-%m-%d`.tar.xz.md5
 tar --exclude=".git" -cjf nwchem-"${NWVER}".revision-"${REVGIT}"-srconly.`date +%Y-%m-%d`.tar.bz2 $TOPDIR/src/*
+echo 'tarball #4 done'
 md5sum nwchem-"${NWVER}".revision-"${REVGIT}"-srconly.`date +%Y-%m-%d`.tar.bz2>  nwchem-"${NWVER}".revision"${REVGIT}"-srconly.`date +%Y-%m-%d`.tar.bz2.md5
 tar --exclude=".git" --exclude="src" -cjf nwchem-"${NWVER}".revision-"${REVGIT}"-nonsrconly.`date +%Y-%m-%d`.tar.bz2 $TOPDIR/*
+echo 'tarball #5 done'
 md5sum nwchem-"${NWVER}".revision-"${REVGIT}"-nonsrconly.`date +%Y-%m-%d`.tar.bz2 > nwchem-"${NWVER}".revision"${REVGIT}"-nonsrconly.`date +%Y-%m-%d`.tar.bz2.md5
 ls -lrt
 echo 'upload to http://192.101.105.206/'

From 5eededb72d54d835bcf7195d847ea8e4c695cc7a Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Edoardo=20Apr=C3=A0?= <edoardo.apra@gmail.com>
Date: Wed, 21 Aug 2024 22:39:38 -0700
Subject: [PATCH 359/407] use action-gh-release  [ci skip]

---
 .github/workflows/nwchem_releasetar.yaml | 8 ++++++++
 1 file changed, 8 insertions(+)

diff --git a/.github/workflows/nwchem_releasetar.yaml b/.github/workflows/nwchem_releasetar.yaml
index 8f6db466de..56de9a578e 100644
--- a/.github/workflows/nwchem_releasetar.yaml
+++ b/.github/workflows/nwchem_releasetar.yaml
@@ -30,3 +30,11 @@ jobs:
         with:
           name: nwchem-tarball
           path: ${{ env.tmpdir_name }}/*tar*
+      - name: Release nightly
+        uses: softprops/action-gh-release@v2
+        with:
+          prerelease: true
+          name: nightly
+          tag_name: nightly
+          files: ${{ env.tmpdir_name }}/*tar*
+          fail_on_unmatched_files: true

From 8f6cb6c2eb5c66254f131b315404951020ea83e1 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 22 Aug 2024 10:41:45 -0700
Subject: [PATCH 360/407] 723

---
 contrib/git.nwchem/dotar_release.sh | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/contrib/git.nwchem/dotar_release.sh b/contrib/git.nwchem/dotar_release.sh
index ee2f8bc6b9..215f159ba2 100755
--- a/contrib/git.nwchem/dotar_release.sh
+++ b/contrib/git.nwchem/dotar_release.sh
@@ -1,7 +1,7 @@
 #!/usr/bin/env bash
 Vx=7
-Vy=3
-Vz=0
+Vy=2
+Vz=3
 NWVER="$Vx"."$Vy"."$Vz"-release
 unset NWCHEM_TOP
 export USE_MPI=y

From ca4736e3a7ee866375c4e3cf26fbc0eb9ea0fb4c Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 22 Aug 2024 13:15:53 -0700
Subject: [PATCH 361/407] remove cache txt files

---
 contrib/git.nwchem/dotar_release.sh | 1 +
 1 file changed, 1 insertion(+)

diff --git a/contrib/git.nwchem/dotar_release.sh b/contrib/git.nwchem/dotar_release.sh
index 215f159ba2..2bc56236c8 100755
--- a/contrib/git.nwchem/dotar_release.sh
+++ b/contrib/git.nwchem/dotar_release.sh
@@ -39,6 +39,7 @@ make 64_to_32   USE_INTERNALBLAS=y
 #rm `find peigs -name peigs_stamp.*`
 # cleanup on make nwchem_config output to address https://github.com/nwchemgit/nwchem/issues/178
 rm -f config/nwchem_config.h config/NWCHEM_CONFIG stubs.F
+rm -f *txt
 cd ..
 rm -rf bin lib
 REVGIT="$(git describe --always)"

From f0dbbfd8e446d4c79d2743ba527ae2cc9d128d11 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 22 Aug 2024 16:36:23 -0700
Subject: [PATCH 362/407] release input choices: nightly, 7.2.3

---
 .github/workflows/nwchem_releasetar.yaml | 22 +++++++++++++++++++++-
 1 file changed, 21 insertions(+), 1 deletion(-)

diff --git a/.github/workflows/nwchem_releasetar.yaml b/.github/workflows/nwchem_releasetar.yaml
index 56de9a578e..bd282d754b 100644
--- a/.github/workflows/nwchem_releasetar.yaml
+++ b/.github/workflows/nwchem_releasetar.yaml
@@ -4,6 +4,15 @@ on:
   repository_dispatch:
     types: [backend_automation]
   workflow_dispatch:
+    inputs:
+    nwchem_version:
+      description: 'Release version'
+      required: true
+      default: 'nightly'
+      type: choice
+      options:
+        - nightly
+        - 7.2.3
 
 jobs:
   do_tar:
@@ -30,7 +39,8 @@ jobs:
         with:
           name: nwchem-tarball
           path: ${{ env.tmpdir_name }}/*tar*
-      - name: Release nightly
+      - if: github.event.inputs.release_version == 'nightly'
+        name: Nightly
         uses: softprops/action-gh-release@v2
         with:
           prerelease: true
@@ -38,3 +48,13 @@ jobs:
           tag_name: nightly
           files: ${{ env.tmpdir_name }}/*tar*
           fail_on_unmatched_files: true
+      - if: github.event.inputs.release_version != 'nightly'
+        name: Release 
+        uses: softprops/action-gh-release@v2
+        with:
+          prerelease: false
+          draft: true
+          name: ${{ github.event.inputs.nwchem_version }}
+          tag_name: v${{ github.event.inputs.nwchem_version }}-release
+          files: ${{ env.tmpdir_name }}/*tar*
+          fail_on_unmatched_files: true

From 77be4a15bd15dfca68a322463f931b95af28fb82 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 22 Aug 2024 16:40:44 -0700
Subject: [PATCH 363/407] removed repository_dispatch

---
 .github/workflows/nwchem_releasetar.yaml | 2 --
 1 file changed, 2 deletions(-)

diff --git a/.github/workflows/nwchem_releasetar.yaml b/.github/workflows/nwchem_releasetar.yaml
index bd282d754b..2329bbe7fb 100644
--- a/.github/workflows/nwchem_releasetar.yaml
+++ b/.github/workflows/nwchem_releasetar.yaml
@@ -1,8 +1,6 @@
 name: NWChem_Release_Tar
 
 on:
-  repository_dispatch:
-    types: [backend_automation]
   workflow_dispatch:
     inputs:
     nwchem_version:

From 5dcc710a04825326295ac4943630e69395b90110 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 22 Aug 2024 16:43:35 -0700
Subject: [PATCH 364/407] indentation

---
 .github/workflows/nwchem_releasetar.yaml | 16 ++++++++--------
 1 file changed, 8 insertions(+), 8 deletions(-)

diff --git a/.github/workflows/nwchem_releasetar.yaml b/.github/workflows/nwchem_releasetar.yaml
index 2329bbe7fb..f419855118 100644
--- a/.github/workflows/nwchem_releasetar.yaml
+++ b/.github/workflows/nwchem_releasetar.yaml
@@ -3,14 +3,14 @@ name: NWChem_Release_Tar
 on:
   workflow_dispatch:
     inputs:
-    nwchem_version:
-      description: 'Release version'
-      required: true
-      default: 'nightly'
-      type: choice
-      options:
-        - nightly
-        - 7.2.3
+      nwchem_version:
+        description: 'Release version'
+        required: true
+        default: 'nightly'
+        type: choice
+        options:
+          - nightly
+          - 7.2.3
 
 jobs:
   do_tar:

From cec9ce7a002856443a3275eb5abe5000a86e113f Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 22 Aug 2024 17:50:39 -0700
Subject: [PATCH 365/407] 2 args for script: version & date [ci skip]

---
 .github/workflows/nwchem_releasetar.yaml |  9 +++--
 contrib/git.nwchem/dotar_release.sh      | 47 ++++++++++++++----------
 2 files changed, 34 insertions(+), 22 deletions(-)

diff --git a/.github/workflows/nwchem_releasetar.yaml b/.github/workflows/nwchem_releasetar.yaml
index f419855118..184a4857e3 100644
--- a/.github/workflows/nwchem_releasetar.yaml
+++ b/.github/workflows/nwchem_releasetar.yaml
@@ -23,12 +23,15 @@ jobs:
         run: |
           curl -LJO https://raw.githubusercontent.com/$GITHUB_REPOSITORY_OWNER/nwchem/$GITHUB_REF_NAME/contrib/git.nwchem/dotar_release.sh
           chmod +x ./dotar_release.sh
-      - name: run script
+      - name: generate date
         run: |
-          ./dotar_release.sh
+          echo "input_date=$(date +%Y%m%d)" >>  $GITHUB_ENV
       - name: generate tempdir name
         run: |
-          echo "tmpdir_name=temp.$(date +%Y%m%d)" >>  $GITHUB_ENV
+          echo "tmpdir_name=temp.${{ env.input_date }})" >>  $GITHUB_ENV
+      - name: run script
+        run: |
+          ./dotar_release.sh ${{ github.event.inputs.nwchem_version }} ${{ env.input_date }}
       - name: check tempdir
         run: |
           ls -lrt ${{ env.tmpdir_name }}/*tar*
diff --git a/contrib/git.nwchem/dotar_release.sh b/contrib/git.nwchem/dotar_release.sh
index 2bc56236c8..3ea9776f89 100755
--- a/contrib/git.nwchem/dotar_release.sh
+++ b/contrib/git.nwchem/dotar_release.sh
@@ -1,19 +1,28 @@
 #!/usr/bin/env bash
-Vx=7
-Vy=2
-Vz=3
-NWVER="$Vx"."$Vy"."$Vz"-release
+#arg #1 release name
+#arg #2 input_date
+if [ $# != 2 ]; then echo need 2 arguments: version and date \(format: YYYY-MM-DD\) ; exit 123 ;fi
+release_version=$1
+input_date=$2
+echo " input arguments "
+echo " version = $release_version"
+echo " input_date = $input_date"
+#Vx=7
+#Vy=2
+#Vz=3
+#NWVER="$Vx"."$Vy"."$Vz"-release
+NWVER="$release_version"-release
 unset NWCHEM_TOP
 export USE_MPI=y
-TOPDIR=nwchem-"$Vx"."$Vy"."$Vz"
+TOPDIR=nwchem-"$release-version"
 #BRANCH=release-"$Vx"-"$Vy"-"$Vz"
 BRANCH=hotfix/release-7-2-0
 #TOPDIR=nwchem
 #BRANCH=master
 # need to change BRANCH for patch releases
-rm -rf temp.`date +%Y%m%d`
-mkdir -p temp.`date +%Y%m%d`
-cd temp.`date +%Y%m%d`
+rm -rf temp.$input_date
+mkdir -p temp.$input_date
+cd temp.$input_date
 git clone --depth 1 --shallow-submodules -b $BRANCH https://github.com/nwchemgit/nwchem $TOPDIR
 cd $TOPDIR/src/tools
 rm -f *.tar.*
@@ -48,20 +57,20 @@ echo 'revision ' $REVGIT
 pwd
 rm -f *md5 *tar*
 echo 'generating tarballs '
-tar --exclude=".git" -czf nwchem-"${NWVER}".revision-"${REVGIT}"-src.`date +%Y-%m-%d`.tar.gz $TOPDIR/*
+tar --exclude=".git" -czf nwchem-"${NWVER}".revision-"${REVGIT}"-src."$input_date".tar.gz $TOPDIR/*
 echo 'tarball #1 done'
-md5sum nwchem-"${NWVER}".revision-"${REVGIT}"-src.`date +%Y-%m-%d`.tar.gz > nwchem-"${NWVER}".revision"${REVGIT}"-src.`date +%Y-%m-%d`.tar.gz.md5
-tar --exclude=".git" -cjf nwchem-"${NWVER}".revision-"${REVGIT}"-src.`date +%Y-%m-%d`.tar.bz2 $TOPDIR/*
+md5sum nwchem-"${NWVER}".revision-"${REVGIT}"-src."$input_date".tar.gz > nwchem-"${NWVER}".revision"${REVGIT}"-src."$input_date".tar.gz.md5
+tar --exclude=".git" -cjf nwchem-"${NWVER}".revision-"${REVGIT}"-src."$input_date".tar.bz2 $TOPDIR/*
 echo 'tarball #2 done'
-md5sum nwchem-"${NWVER}".revision-"${REVGIT}"-src.`date +%Y-%m-%d`.tar.bz2 >  nwchem-"${NWVER}".revision"${REVGIT}"-src.`date +%Y-%m-%d`.tar.bz2.md5
-tar --exclude=".git" -cJf nwchem-"${NWVER}".revision-"${REVGIT}"-src.`date +%Y-%m-%d`.tar.xz $TOPDIR/*
+md5sum nwchem-"${NWVER}".revision-"${REVGIT}"-src."$input_date".tar.bz2 >  nwchem-"${NWVER}".revision"${REVGIT}"-src."$input_date".tar.bz2.md5
+tar --exclude=".git" -cJf nwchem-"${NWVER}".revision-"${REVGIT}"-src."$input_date".tar.xz $TOPDIR/*
 echo 'tarball #3 done'
-md5sum nwchem-"${NWVER}".revision-"${REVGIT}"-src.`date +%Y-%m-%d`.tar.xz >  nwchem-"${NWVER}".revision"${REVGIT}"-src.`date +%Y-%m-%d`.tar.xz.md5
-tar --exclude=".git" -cjf nwchem-"${NWVER}".revision-"${REVGIT}"-srconly.`date +%Y-%m-%d`.tar.bz2 $TOPDIR/src/*
+md5sum nwchem-"${NWVER}".revision-"${REVGIT}"-src."$input_date".tar.xz >  nwchem-"${NWVER}".revision"${REVGIT}"-src."$input_date".tar.xz.md5
+tar --exclude=".git" -cjf nwchem-"${NWVER}".revision-"${REVGIT}"-srconly."$input_date".tar.bz2 $TOPDIR/src/*
 echo 'tarball #4 done'
-md5sum nwchem-"${NWVER}".revision-"${REVGIT}"-srconly.`date +%Y-%m-%d`.tar.bz2>  nwchem-"${NWVER}".revision"${REVGIT}"-srconly.`date +%Y-%m-%d`.tar.bz2.md5
-tar --exclude=".git" --exclude="src" -cjf nwchem-"${NWVER}".revision-"${REVGIT}"-nonsrconly.`date +%Y-%m-%d`.tar.bz2 $TOPDIR/*
+md5sum nwchem-"${NWVER}".revision-"${REVGIT}"-srconly."$input_date".tar.bz2>  nwchem-"${NWVER}".revision"${REVGIT}"-srconly."$input_date".tar.bz2.md5
+tar --exclude=".git" --exclude="src" -cjf nwchem-"${NWVER}".revision-"${REVGIT}"-nonsrconly."$input_date".tar.bz2 $TOPDIR/*
 echo 'tarball #5 done'
-md5sum nwchem-"${NWVER}".revision-"${REVGIT}"-nonsrconly.`date +%Y-%m-%d`.tar.bz2 > nwchem-"${NWVER}".revision"${REVGIT}"-nonsrconly.`date +%Y-%m-%d`.tar.bz2.md5
+md5sum nwchem-"${NWVER}".revision-"${REVGIT}"-nonsrconly."$input_date".tar.bz2 > nwchem-"${NWVER}".revision"${REVGIT}"-nonsrconly."$input_date".tar.bz2.md5
 ls -lrt
-echo 'upload to http://192.101.105.206/'
+#echo 'upload to http://192.101.105.206/'

From 0ef9fee3b5aba5e078209bf9945ec8533a825b8b Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 22 Aug 2024 18:40:42 -0700
Subject: [PATCH 366/407] fix [ci skip]

---
 .github/workflows/nwchem_releasetar.yaml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/nwchem_releasetar.yaml b/.github/workflows/nwchem_releasetar.yaml
index 184a4857e3..9ca168f238 100644
--- a/.github/workflows/nwchem_releasetar.yaml
+++ b/.github/workflows/nwchem_releasetar.yaml
@@ -28,7 +28,7 @@ jobs:
           echo "input_date=$(date +%Y%m%d)" >>  $GITHUB_ENV
       - name: generate tempdir name
         run: |
-          echo "tmpdir_name=temp.${{ env.input_date }})" >>  $GITHUB_ENV
+          echo "tmpdir_name=temp.${{ env.input_date }}" >>  $GITHUB_ENV
       - name: run script
         run: |
           ./dotar_release.sh ${{ github.event.inputs.nwchem_version }} ${{ env.input_date }}

From e662485b5934acdf3710a9012084cd53485f6cb1 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Fri, 23 Aug 2024 18:44:23 -0700
Subject: [PATCH 367/407] 723 release notes [ci skip]

---
 release.notes.7.2.3.md | 45 ++++++++++++++++++++++++++++++++++++++++++
 1 file changed, 45 insertions(+)
 create mode 100644 release.notes.7.2.3.md

diff --git a/release.notes.7.2.3.md b/release.notes.7.2.3.md
new file mode 100644
index 0000000000..b68fe060a1
--- /dev/null
+++ b/release.notes.7.2.3.md
@@ -0,0 +1,45 @@
+NWChem Version 7.2.3 Release Notes
+==================================
+
+NWChem is now available on Github at
+https://github.com/nwchemgit/nwchem
+
+User Manual available from the NWChem website
+https://nwchemgit.github.io
+
+NWChem 7.2.3 is released as open-source under the ECL 2.0 license.
+
+NWChem 7.2.3 will be released with the latest Global Arrays Toolkit (v5.8.2).
+
+The  7.2.3 release is a maintenance release containing fixes/enhancements for the NWChem 7.2.0 tree
+
+The change log below is relative to the 7.2.2 code base.
+
+NEW FUNCTIONALITY
+-----
+
+   N/A
+
+BUG FIXES/ENHANCEMENTS
+-----
+
+   * added code to deal with elements up to Z=120
+   * added IMOM (Initial Maximum Overlap Method)
+   * reworked makefile structure to compile with GNU make 4.4
+   * fixes for Python interfaces
+   * avoid need of USE_MPI for make clean
+   * compiler updates
+   * bug fix for VEM in TDDFT
+   * updates for IBO and Pipek-Mezey localization
+   
+
+GITHUB ISSUES ADDRESSED
+----
+   * [Cosmo generates NaN when lineq=1](https://github.com/nwchemgit/nwchem/issues/990)
+   * [dft-3d URL update](https://github.com/nwchemgit/nwchem/issues/962)
+   * [x2c incompatible with cd fitting ](https://github.com/nwchemgit/nwchem/issues/931)
+   * [wrong memory setup with floating point input ](https://github.com/nwchemgit/nwchem/issues/930)
+   * [modelpotential input not processing bq elements](https://github.com/nwchemgit/nwchem/issues/926)
+   * [memory printout cannot handle large memory sizes](https://github.com/nwchemgit/nwchem/issues/838)
+   * [O(10^3) global arrays are created from the property code](https://github.com/nwchemgit/nwchem/issues/831)
+   

From 6300217e9e4ba19c7387d0fedab78b037891e3b8 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Fri, 23 Aug 2024 21:38:12 -0700
Subject: [PATCH 368/407] change date format [ci skip]

---
 .github/workflows/nwchem_releasetar.yaml | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/.github/workflows/nwchem_releasetar.yaml b/.github/workflows/nwchem_releasetar.yaml
index 9ca168f238..606d23af20 100644
--- a/.github/workflows/nwchem_releasetar.yaml
+++ b/.github/workflows/nwchem_releasetar.yaml
@@ -25,7 +25,8 @@ jobs:
           chmod +x ./dotar_release.sh
       - name: generate date
         run: |
-          echo "input_date=$(date +%Y%m%d)" >>  $GITHUB_ENV
+          export TZ='America/Los_Angeles'
+          echo "input_date=$(date +%Y-%m-%d)" >>  $GITHUB_ENV
       - name: generate tempdir name
         run: |
           echo "tmpdir_name=temp.${{ env.input_date }}" >>  $GITHUB_ENV

From cbeade1ad3e3dfddb353165d058aa06bb41d09e5 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 27 Aug 2024 16:01:17 -0700
Subject: [PATCH 369/407] set prerelease to true

---
 .github/workflows/nwchem_releasetar.yaml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/nwchem_releasetar.yaml b/.github/workflows/nwchem_releasetar.yaml
index 606d23af20..39bd6f9666 100644
--- a/.github/workflows/nwchem_releasetar.yaml
+++ b/.github/workflows/nwchem_releasetar.yaml
@@ -54,7 +54,7 @@ jobs:
         name: Release 
         uses: softprops/action-gh-release@v2
         with:
-          prerelease: false
+          prerelease: true
           draft: true
           name: ${{ github.event.inputs.nwchem_version }}
           tag_name: v${{ github.event.inputs.nwchem_version }}-release

From ba3d9f8c6623f93a9843230234a3845aa40c717b Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 27 Aug 2024 19:19:58 -0700
Subject: [PATCH 370/407] fix for TOPDIR

---
 contrib/git.nwchem/dotar_release.sh | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/contrib/git.nwchem/dotar_release.sh b/contrib/git.nwchem/dotar_release.sh
index 3ea9776f89..0338c412f4 100755
--- a/contrib/git.nwchem/dotar_release.sh
+++ b/contrib/git.nwchem/dotar_release.sh
@@ -14,7 +14,8 @@ echo " input_date = $input_date"
 NWVER="$release_version"-release
 unset NWCHEM_TOP
 export USE_MPI=y
-TOPDIR=nwchem-"$release-version"
+TOPDIR=nwchem-"$release_version"
+echo TOPDIR is $TOPDIR
 #BRANCH=release-"$Vx"-"$Vy"-"$Vz"
 BRANCH=hotfix/release-7-2-0
 #TOPDIR=nwchem

From 988c1ad17ab6990243b30156ebb78e5a71af91fd Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 28 Aug 2024 10:38:44 -0700
Subject: [PATCH 371/407] release name

---
 .github/workflows/nwchem_releasetar.yaml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/nwchem_releasetar.yaml b/.github/workflows/nwchem_releasetar.yaml
index 39bd6f9666..dfc013277c 100644
--- a/.github/workflows/nwchem_releasetar.yaml
+++ b/.github/workflows/nwchem_releasetar.yaml
@@ -56,7 +56,7 @@ jobs:
         with:
           prerelease: true
           draft: true
-          name: ${{ github.event.inputs.nwchem_version }}
+          name: NWChem ${{ github.event.inputs.nwchem_version }}
           tag_name: v${{ github.event.inputs.nwchem_version }}-release
           files: ${{ env.tmpdir_name }}/*tar*
           fail_on_unmatched_files: true

From c76856444d57915bad2b6282bd4dbba7b6f1d51e Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Wed, 28 Aug 2024 10:39:01 -0700
Subject: [PATCH 372/407] release 7.2.3 [ci skip]

---
 README.md | 15 ++++++++-------
 1 file changed, 8 insertions(+), 7 deletions(-)

diff --git a/README.md b/README.md
index 606b354791..1d359b5f52 100644
--- a/README.md
+++ b/README.md
@@ -12,6 +12,7 @@
 ![Github Downloads Release 7.2.0](https://img.shields.io/github/downloads/nwchemgit/nwchem/v7.2.0-release/total)
 ![Github Downloads Release 7.2.1](https://img.shields.io/github/downloads/nwchemgit/nwchem/v7.2.1-release/total)  
 ![Github Downloads Release 7.2.2](https://img.shields.io/github/downloads/nwchemgit/nwchem/v7.2.2-release/total)
+![Github Downloads Release 7.2.3](https://img.shields.io/github/downloads/nwchemgit/nwchem/v7.2.3-release/total)
 
 
 [![All Releases tags](https://img.shields.io/github/release/nwchemgit/nwchem/all.svg)](https://github.com/nwchemgit/nwchem/releases)
@@ -31,19 +32,19 @@ Source download instructions for developers
 ```
 git clone https://github.com/nwchemgit/nwchem.git
 ```
-* 7.2.2 Release
+* 7.2.3 Release
 ```
-git clone  -b hotfix/release-7-2-0 https://github.com/nwchemgit/nwchem.git nwchem-7.2.2
+git clone  -b hotfix/release-7-2-0 https://github.com/nwchemgit/nwchem.git nwchem-7.2.3
 ```
-### Release 7.2.2
+### Release 7.2.3
 
 Release files available at the page  
-https://github.com/nwchemgit/nwchem/releases/tag/v7.2.2-release    
+https://github.com/nwchemgit/nwchem/releases/tag/v7.2.3-release    
 Tar files for download:  
-https://github.com/nwchemgit/nwchem/releases/download/v7.2.2-release/nwchem-7.2.2-release.revision-74936fb9-srconly.2023-11-03.tar.bz2  
-https://github.com/nwchemgit/nwchem/releases/download/v7.2.2-release/nwchem-7.2.2-release.revision-74936fb9-nonsrconly.2023-11-03.tar.bz2  
+https://github.com/nwchemgit/nwchem/releases/download/v7.2.3-release/nwchem-7.2.3-release.revision-d690e065-srconly.2024-08-27.tar.bz2  
+https://github.com/nwchemgit/nwchem/releases/download/v7.2.3-release/nwchem-7.2.3-release.revision-d690e065-nonsrconly.2024-08-27.tar.bz2  
 Release notes available at  
-https://github.com/nwchemgit/nwchem/blob/master/release.notes.7.2.2.md  
+https://github.com/nwchemgit/nwchem/blob/master/release.notes.7.2.3.md  
 
 ### Documentation
 https://nwchemgit.github.io

From a388874c3e4464d92a2e849b464b2906de69f7b9 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Fri, 30 Aug 2024 12:25:51 -0700
Subject: [PATCH 373/407] URL updates
 https://github.com/nwchemgit/nwchem/issues/1011 [ci skip]

---
 contrib/getfiles.nwchem | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)
 mode change 100644 => 100755 contrib/getfiles.nwchem

diff --git a/contrib/getfiles.nwchem b/contrib/getfiles.nwchem
old mode 100644
new mode 100755
index 3476308a26..172f1a7cf1
--- a/contrib/getfiles.nwchem
+++ b/contrib/getfiles.nwchem
@@ -3,13 +3,13 @@
 # $Id$
 cd $NWCHEM_TOP/src/nwpw/nwpwlib/nwpwxc/
 rm -f dftd3.tgz
-wget https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/dftd3.tgz
+wget https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3/dftd3.tgz
 cd $NWCHEM_TOP/src/libext/openblas
-VERSION=0.3.13
+VERSION=0.3.27
 rm -rf OpenBLAS*gz
 curl -L https://github.com/xianyi/OpenBLAS/archive/v${VERSION}.tar.gz -o OpenBLAS-${VERSION}.tar.gz
 cd $NWCHEM_TOP/src/libext/scalapack
-COMMIT=bc6cad585362aa58e05186bb85d4b619080c45a9
+COMMIT=782e739f8eb0e7f4d51ad7dd23fc1d03dc99d240
 rm -f scalapack-$COMMIT.zip
 curl -L https://github.com/Reference-ScaLAPACK/scalapack/archive/$COMMIT.zip -o scalapack-$COMMIT.zip
 

From 548d0262b4c3be6404dfa281816e31347bbbd846 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 3 Sep 2024 18:26:22 -0700
Subject: [PATCH 374/407] switch to 4.2.2

---
 src/libext/mpich/build_mpich.sh | 10 +---------
 1 file changed, 1 insertion(+), 9 deletions(-)

diff --git a/src/libext/mpich/build_mpich.sh b/src/libext/mpich/build_mpich.sh
index 3a39708c63..7272798100 100755
--- a/src/libext/mpich/build_mpich.sh
+++ b/src/libext/mpich/build_mpich.sh
@@ -3,7 +3,7 @@ source ../libext_utils/get_tgz.sh
 rm -rf mpich  mpich-?.?.?
 #VERSION=3.4.2
 #VERSION=4.0.2
-VERSION=4.1.2
+VERSION=4.2.2
 #curl -L http://www.mpich.org/static/downloads/${VERSION}/mpich-${VERSION}.tar.gz -o mpich.tgz
 #curl -L https://github.com/pmodels/mpich/releases/download/v${VERSION}/mpich-${VERSION}.tar.gz -o mpich.tgz
 get_tgz https://github.com/pmodels/mpich/releases/download/v${VERSION}/mpich-${VERSION}.tar.gz  mpich.tgz
@@ -21,14 +21,6 @@ fi
 echo FC is $FC
 FC_EXTRA=$(${NWCHEM_TOP}/src/config/strip_compiler.sh ${FC})
 echo FC_EXTRA is $FC_EXTRA
-if  [[ ${FC_EXTRA} == gfortran ]] ; then
-    GNUMAJOR=`$FC -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-`
-    echo GNUMAJOR is $GNUMAJOR
-    if [[ $GNUMAJOR -ge 10  ]]; then
-	export FFLAGS=" -fallow-argument-mismatch "
-        export FCFLAGS=" -fallow-argument-mismatch "
-    fi
-fi
 if  [[ ${FC_EXTRA} == nvfortran ]] ; then
     export FFLAGS+=" -fPIC "
     export FCFLAGS+=" -fPIC "

From 59e9525c0094c7b9121ac8ee8e68ee17a0c61ab1 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 3 Sep 2024 18:26:48 -0700
Subject: [PATCH 375/407] gcc-14 test for macos-latest

---
 .github/workflows/github_actions.yml | 18 ++++++++++++++++++
 travis/build_env.sh                  |  9 +++++++--
 2 files changed, 25 insertions(+), 2 deletions(-)

diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
index 89391d23fb..ec9678636f 100644
--- a/.github/workflows/github_actions.yml
+++ b/.github/workflows/github_actions.yml
@@ -422,6 +422,15 @@ jobs:
             cc: gcc
             blas: "brew_openblas"
             blas_size: 4
+          - os: macos-latest
+            experimental: true
+            mpi_impl: openmpi
+            armci_network: MPI-TS
+            nwchem_modules: "nwdft driver solvation"
+            fc: gfortran
+            cc: gcc
+            blas: "brew_openblas"
+            blas_size: 4
           - os: macos-14
             experimental: true
             mpi_impl: openmpi
@@ -432,6 +441,15 @@ jobs:
             blas: "brew_openblas"
             blas_size: 4
             xcode_version: 15.0.1
+          - os: macos-latest
+            experimental: true
+            mpi_impl: build_mpich
+            armci_network: MPI-TS
+            nwchem_modules: "nwdft driver solvation"
+            fc: gfortran-14
+            cc: gcc-14
+            blas: "brew_openblas"
+            blas_size: 4
       fail-fast: false
     env:
         MPI_IMPL: ${{ matrix.mpi_impl }}
diff --git a/travis/build_env.sh b/travis/build_env.sh
index 96bdafe47d..52262a9db4 100755
--- a/travis/build_env.sh
+++ b/travis/build_env.sh
@@ -43,8 +43,13 @@ fi
 		$MYSUDO xcode-select -s /Applications/Xcode_"$XCODE_VERSION".app/Contents/Developer
 	    fi
 #  HOMEBREW_NO_AUTO_UPDATE=1 brew cask uninstall oclint || true  
-#  HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew install gcc "$MPI_IMPL" openblas python3 ||true
-     HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew reinstall gcc "$MPI_IMPL" gsed grep automake autoconf ||true
+	    #  HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew install gcc "$MPI_IMPL" openblas python3 ||true
+	    if [[ "$MPI_IMPL" == "build_mpich" ]]; then
+		MPI_FORMULA=" "
+	    else
+		MPI_FORMULA="$MPI_IMPL"
+	    fi
+     HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew reinstall gcc $MPI_FORMULA gsed grep automake autoconf ||true
      if [[ "$FC" != "gfortran" ]] && [[ "$FC" == "gfortran*" ]]; then
 	 #install non default gfortran, ie gfortran-9
 	 #get version

From cd0352af7e598c8601f79f99b033387660215e27 Mon Sep 17 00:00:00 2001
From: Jeff Hammond <jeff.science@gmail.com>
Date: Fri, 4 Oct 2024 16:04:02 +0300
Subject: [PATCH 376/407] remove both nonblocking and Blue Gene/P versions of
 trpdrv

ccsd_trpdrv_nb has a bug in it.  all of the nonblocking stuff is in the OpenMP (_omp) version.  that should be used instead.

ccsd_trpdrv_bgp is obsolete.  for any Blue Gene like system, the OpenMP version will be fine.

Signed-off-by: Jeff Hammond <jeff.science@gmail.com>
---
 src/ccsd/aoccsd2.F | 58 ++--------------------------------------------
 1 file changed, 2 insertions(+), 56 deletions(-)

diff --git a/src/ccsd/aoccsd2.F b/src/ccsd/aoccsd2.F
index ec436e385d..f43af82818 100644
--- a/src/ccsd/aoccsd2.F
+++ b/src/ccsd/aoccsd2.F
@@ -17,8 +17,8 @@ c
       Double Precision RefEner, Convi, Tol2E
       Character*(*) CC_Theory
       Integer RTDB, geom
-      logical oconverged, occd, use_trpdrv_nb
-      logical use_trpdrv_omp, use_trpdrv_bgp2
+      logical oconverged, occd
+      logical use_trpdrv_omp
       logical use_trpdrv_omp_mp
       logical use_trpdrv_openmp_imax
       logical use_trpdrv_openacc
@@ -717,9 +717,6 @@ C
 !
 ! Determine if OpenMP, etc. should be used in (T) code
 !
-      if (.not. rtdb_get(rtdb, 'ccsd:use_trpdrv_nb', mt_log, 1,
-     1                   use_trpdrv_nb))
-     2    use_trpdrv_nb=.false.
       if (.not. rtdb_get(rtdb, 'ccsd:use_trpdrv_omp', mt_log, 1,
      1                   use_trpdrv_omp))
      2    use_trpdrv_omp=.false.
@@ -735,9 +732,6 @@ C
       if (.not. rtdb_get(rtdb, 'ccsd:use_trpdrv_offload', mt_log, 1,
      1                   use_trpdrv_offload))
      2    use_trpdrv_offload=.false.
-      if (.not. rtdb_get(rtdb, 'ccsd:use_trpdrv_bgp2', mt_log, 1,
-     1                   use_trpdrv_bgp2))
-     2    use_trpdrv_bgp2=.false.
 !
       mem_avail = ma_inquire_avail(MT_DBL)
       if(iam.eq.0.and.oprint)write(luout,*)'memory',mem_avail
@@ -1057,29 +1051,6 @@ c
 #else
          call errquit('aoccsd: trpdrv_omp_mixprec disabled ',0,0)
 #endif
-c
-         elseif (use_trpdrv_nb) then
-c
-         if (iam.eq.0.and.oprint) then
-            write(luout,1847) nvpass
-            call util_flush(luout)
-         endif
- 1847    format(' commencing triples evaluation - non-blocking',i8)
-         call ccsd_trpdrv_nb(dbl_mb(k_t1),
-#ifdef USE_F90_ALLOCATABLE
-     $        f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t,
-#else
-     $        dbl_mb(k_f1n),dbl_mb(k_f1t),dbl_mb(k_f2n),dbl_mb(k_f2t),
-     $        dbl_mb(k_f3n),dbl_mb(k_f3t),dbl_mb(k_f4n),dbl_mb(k_f4t),
-#endif
-     $        eorb,g_objo,g_objv,g_coul,g_exch,ncor,nocc,nvir,iprt,
-     $        empt(1),empt(2),oseg_lo,oseg_hi,kchunk,
-     $        dbl_mb(k_trp_Tij), dbl_mb(k_trp_Tkj), dbl_mb(k_trp_Tia),
-     $        dbl_mb(k_trp_Tka), dbl_mb(k_trp_Xia), dbl_mb(k_trp_Xka),
-     $        dbl_mb(k_trp_Jia), dbl_mb(k_trp_Jka), dbl_mb(k_trp_Kia),
-     $        dbl_mb(k_trp_Kka), dbl_mb(k_trp_Jij), dbl_mb(k_trp_Jkj),
-     $        dbl_mb(k_trp_Kij), dbl_mb(k_trp_Kkj), dbl_mb(k_trp_Dja),
-     $        dbl_mb(k_trp_Djka), dbl_mb(k_trp_Djia))
 c
 #ifdef USE_MIC_TRPDRV
          elseif (use_trpdrv_offload) then
@@ -1105,31 +1076,6 @@ c
      $        dbl_mb(k_trp_Kij), dbl_mb(k_trp_Kkj), dbl_mb(k_trp_Dja),
      $        dbl_mb(k_trp_Djka), dbl_mb(k_trp_Djia))
 c
-#endif
-#ifdef BGP
-         elseif (use_trpdrv_bgp2) then
-c
-         if (iam.eq.0.and.oprint) then
-            write(luout,1849)nvpass
-            call util_flush(luout)
-         endif
- 1849    format(' commencing triples evaluation - Blue Gene v2',i8)
-         call ccsd_trpdrv_bgp2(dbl_mb(k_t1),
-#ifdef USE_F90_ALLOCATABLE
-     $        f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t,
-#else
-     $        dbl_mb(k_f1n),dbl_mb(k_f1t),dbl_mb(k_f2n),dbl_mb(k_f2t),
-     $        dbl_mb(k_f3n),dbl_mb(k_f3t),dbl_mb(k_f4n),dbl_mb(k_f4t),
-#endif
-     $        eorb,g_objo,g_objv,g_coul,g_exch,ncor,nocc,nvir,iprt,
-     $        empt(1),empt(2),oseg_lo,oseg_hi,kchunk,
-     $        dbl_mb(k_trp_Tij), dbl_mb(k_trp_Tkj), dbl_mb(k_trp_Tia),
-     $        dbl_mb(k_trp_Tka), dbl_mb(k_trp_Xia), dbl_mb(k_trp_Xka),
-     $        dbl_mb(k_trp_Jia), dbl_mb(k_trp_Jka), dbl_mb(k_trp_Kia),
-     $        dbl_mb(k_trp_Kka), dbl_mb(k_trp_Jij), dbl_mb(k_trp_Jkj),
-     $        dbl_mb(k_trp_Kij), dbl_mb(k_trp_Kkj), dbl_mb(k_trp_Dja),
-     $        dbl_mb(k_trp_Djka), dbl_mb(k_trp_Djia))
-c
 #endif
          else
 c

From 4ef2c6115e285d05ace902e3c32fe7ec7e898479 Mon Sep 17 00:00:00 2001
From: Jeff Hammond <jeff.science@gmail.com>
Date: Fri, 4 Oct 2024 16:06:35 +0300
Subject: [PATCH 377/407] remove

---
 src/ccsd/GNUmakefile        |   8 -
 src/ccsd/ccsd_tengy_bgp.F   |  70 ----
 src/ccsd/ccsd_tengy_bgp2.F  | 200 -----------
 src/ccsd/ccsd_trpdrv_bgp2.F | 478 --------------------------
 src/ccsd/ccsd_trpdrv_nb.F   | 649 ------------------------------------
 5 files changed, 1405 deletions(-)
 delete mode 100644 src/ccsd/ccsd_tengy_bgp.F
 delete mode 100644 src/ccsd/ccsd_tengy_bgp2.F
 delete mode 100644 src/ccsd/ccsd_trpdrv_bgp2.F
 delete mode 100644 src/ccsd/ccsd_trpdrv_nb.F

diff --git a/src/ccsd/GNUmakefile b/src/ccsd/GNUmakefile
index 03d0391351..fbf7377dcd 100644
--- a/src/ccsd/GNUmakefile
+++ b/src/ccsd/GNUmakefile
@@ -28,7 +28,6 @@ endif
 	ccsd_idx34.o \
 	ccsd_tengy.o \
         ccsd_trpdrv.o \
-        ccsd_trpdrv_nb.o \
         ccsd_trpdrv_omp.o \
 	ccsd_trpdrv_omp_mixprec.o \
         moints_trp.o \
@@ -76,7 +75,6 @@ endif
      ccsd_pdiis.F \
      ccsd_sortmo.F \
      ccsd_trpdrv.F \
-     ccsd_trpdrv_nb.F \
      ccsd_trpdrv_omp.F \
      ccsd_trpdrv_omp_mixprec.F \
      moints_trp.F \
@@ -94,17 +92,11 @@ endif
      aoccsd2.F \
      ccsd_fsig1.F \
      ccsd_fsig2.F \
-     ccsd_trpdrv_bgp2.F \
      ccsd_trpdrv_offload.F \
      ccsd_trpdrv_openacc.F \
      ccsd_trpdrv_openmp_imax.F \
      moints_trp.F
 
-ifeq ($(TARGET),BGP)
-  OBJ_OPTIMIZE += ccsd_trpdrv_bgp2.o ccsd_tengy_bgp2.o ccsd_tengy_bgp.o
-  LIB_DEFINES += -DBGP
-endif
-
 ifdef USE_MIC_TRPDRV
   OBJ_OPTIMIZE += ccsd_trpdrv_offload.o
   LIB_DEFINES += -DUSE_MIC_TRPDRV
diff --git a/src/ccsd/ccsd_tengy_bgp.F b/src/ccsd/ccsd_tengy_bgp.F
deleted file mode 100644
index ea3dc22a2a..0000000000
--- a/src/ccsd/ccsd_tengy_bgp.F
+++ /dev/null
@@ -1,70 +0,0 @@
-!
-!    Argonne Leadership Computing Facility
-!    BlueGene/P version
-!    Written by Vitali Morozov <morozov@anl.gov>
-!    Updated 20091022
-!    -O5 -qipa=noinline -qsmp=omp
-!
-!    modified from the original (use of einv)
-!
-      subroutine ccsd_tengy_bgp(f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t,
-     1                          dintc,dintx,t1v,einv,
-     2                          emp4,emp5,nvir)
-      implicit none
-      integer nvir,b,c
-      double precision emp4,emp5,denom
-      double precision two,three,four
-      double precision f1n(nvir,nvir),f1t(nvir,nvir)
-      double precision f2n(nvir,nvir),f2t(nvir,nvir)
-      double precision f3n(nvir,nvir),f3t(nvir,nvir)
-      double precision f4n(nvir,nvir),f4t(nvir,nvir)
-      double precision dintc(nvir),dintx(nvir),t1v(nvir)
-      double precision einv(nvir,nvir)
-      double precision e1, e2, e3, e4
-      double precision t0, t1, t2, t3, t4, t5, t6, t7, t8, t9
-      double precision z0, z1, z3, z5, z9, s0
-c
-!$omp parallel do
-!$omp& private(b,c,e1,e2,e3,e4,z0,z1,z3,z5,z9,s0,
-!$omp&         t0,t1,t2,t3,t4,t5,t6,t7,t8,t9)
-!$omp& shared(f1n,f2n,f3n,f4n,f1t,f2t,f3t,f4t,dintx,dintc,t1v,einv)
-!$omp& reduction(+:emp5,emp4) schedule(static)
-      do b = 1, nvir
-         do c = 1, nvir
-
-            s0 = einv(c,b)
-
-            e1 = f1n(c,b) + f4n(c,b) - 2d0*( f2n(c,b) + f3n(c,b) )
-            e2 = e1 + 3d0*f1n(c,b)
-
-            e3 = f1t(c,b) -2d0 * f2t(c,b)
-            e4 = e3 + f2n(c,b) - 2d0*( f3t(c,b) + f4n(c,b) + f1n(c,b)
-     1                                - 2d0*( f3n(c,b) + f4t(c,b) ) )
-
-            emp5 = emp5 + ( t1v(c)*( e1*dintc(b) + e4*dintx(b) )
-     1                    + t1v(b)*( e2*dintx(c) + e3*dintc(c) ) ) * s0
-
-            t1 = f1t(c,b) + f3n(c,b)
-            t2 = f1n(c,b) + f2t(c,b) + f4n(c,b)
-            t9 = f1t(c,b) + f4t(c,b)
-            t0 = f2t(c,b) + f3t(c,b)
-            t3 = t9 - 2d0*t0
-            t4 = t1 + f2n(c,b)
-            t5 = 2d0*t9 - t0
-            t6 = f3n(c,b) + 2d0*f4t(c,b)
-            t7 = f3n(c,b) * f4t(c,b)
-            t8 = t1*t3 - f1n(c,b)*t5 +3d0*( f1n(c,b)*f1n(c,b) + t7 )
-
-            z0 = f2t(b,c) + f3t(b,c)
-            z9 = f1t(b,c) + f4t(b,c)
-            z1 = f1t(b,c) + f3n(b,c)
-            z3 = z9 - 2d0*z0
-            z5 = 2d0*z9 - z0
-
-            emp4 = emp4 + ( t8 + t2*z3 - t4*z5 
-     1           + 3d0*( t6*f1n(b,c) + f2t(c,b)*f2n(b,c) ) ) * s0
-         enddo
-      enddo
-c
-      return
-      end
diff --git a/src/ccsd/ccsd_tengy_bgp2.F b/src/ccsd/ccsd_tengy_bgp2.F
deleted file mode 100644
index ff88335f28..0000000000
--- a/src/ccsd/ccsd_tengy_bgp2.F
+++ /dev/null
@@ -1,200 +0,0 @@
-c!
-c! 1) eorb_m( 0 ) => eorb( ncor + nocc ), allos to have 1 pointer instead of 3
-c! 2) #include "ccsdps.fh" is unnecessary
-c! 3) constants to variables is bad 
-c! 4) remove if (occsdps) for a moment
-c! 
-c! Original 60794725
-c! Computed 42410408, intrinsics for d0-d9
-        subroutine ccsd_tengy_bgp2(f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t,
-     1             dintc,dintx,t1v,eorb_r,eaijk,emp4,emp5,nvir)
-        implicit none
-        integer ncor,nocc,nvir
-        integer b,c
-        double precision eaijk,emp4,emp5,denom
-        double precision f1n(nvir,nvir),f1t(nvir,nvir)
-        double precision f2n(nvir,nvir),f2t(nvir,nvir)
-        double precision f3n(nvir,nvir),f3t(nvir,nvir)
-        double precision f4n(nvir,nvir),f4t(nvir,nvir)
-        double precision dintc(nvir),dintx(nvir),t1v(nvir),eorb_r(*)
-
-        complex(8), parameter :: two = (2d0,2d0), three = (3d0,3d0)
-        complex(8) af1t,af1n,af2t,af2n,af3t,af3n,af4t,af4n,
-     1             adix,adiv,at1v,axmp,adic,b1,b2,b3,b4,b5,b6,b0,b9
-        complex(8) c0,c1,c2,c3,c4,c5,c6,c7,c8,c9,ca,
-     1             bf1t,bf2t,bf3t,bf4t,bf1n,bf2n,bf3n
-        complex(8) d0,d1,d2,d3,d4,d5,d6,d7,d8,d9,da,
-     1             cf1t,cf2t,cf3t,cf4t,cf1n,cf2n,cf3n,cf4n
-        complex(8) e0,e1,e3,e5,e9,ef1t,ef2t,ef3t,ef4t,ef1n,ef2n,ef3n,
-     1             bxmp,bdiv
-        real(8) f0,f1
-
-        real(8) ediv(nvir,nvir)
-
-c! ediv is symmetric => ediv( b,c ) = ediv( c,b )
-        do b = 1, nvir
-           do c = b, nvir
-              ediv( c,b ) = 1d0 / ( eaijk - eorb_r( b ) - eorb_r( c ) )
-              ediv( b,c ) = ediv( c,b )
-           enddo    
-        enddo
-
-        axmp = ( emp5,0d0 )
-
-        do b = 1, nvir
-            do c = 1, nvir, 2
-                af1n = LOADFP( f1n( c,b ) )
-                af1t = LOADFP( f1t( c,b ) )
-                af2n = LOADFP( f2n( c,b ) )
-                af2t = LOADFP( f2t( c,b ) )
-                af3n = LOADFP( f3n( c,b ) )
-                af3t = LOADFP( f3t( c,b ) )
-                af4n = LOADFP( f4n( c,b ) )
-                af4t = LOADFP( f4t( c,b ) )
-                at1v = LOADFP( t1v( c ) )
-                adic = LOADFP( dintc( c ) )
-                adix = LOADFP( dintx( c ) )
-                adiv = LOADFP( ediv( c,b ) )
-
-                b5 = FPADD( af1n, af4n )
-                b5 = FPNMSUB( b5, two, af3n )
-                b1 = FPNMSUB( b5, two, af2n )
-                b2 = FPMADD( b1,three,af1n )
-                b3 = FPNMSUB( af1t, two, af2t )
-                b4 = FPADD( b3, af2n )
-                b6 = FPNMSUB( b5, two, af4t )
-                b4 = FPNMSUB( b4, two, af3t )
-                b4 = FPNMSUB( b4, two, b6 )
-                b4 = FXPMUL( b4, dintx(b) )
-                b4 = FXCPMADD( b4, b1, dintc(b) )
-                b4 = FPMUL( b4, at1v )
-                b3 = FPMUL( b3, adic )
-                b3 = FPMADD( b3, b2, adix )
-                b3 = FXCPMADD( b4, b3, t1v(b) )
-                axmp = FPMADD( axmp, b3, adiv ) 
-            enddo
-        enddo
-
-        emp5 = DBLE( axmp ) + IMAG( axmp )
-
-        bxmp = ( 0d0,0d0 )
-        do b = 1, nvir, 2
-            do c = 1, nvir, 2
-                
-                af1t = LOADFP( f1t( c,b ) )
-                af2t = LOADFP( f2t( c,b ) )
-                af3t = LOADFP( f3t( c,b ) )
-                af4t = LOADFP( f4t( c,b ) )
-                af1n = LOADFP( f1n( c,b ) )
-                af2n = LOADFP( f2n( c,b ) )
-                af3n = LOADFP( f3n( c,b ) )
-                af4n = LOADFP( f4n( c,b ) )
-                adiv = LOADFP( ediv( c,b ) )
-                
-                c1 = FPADD( af1t, af3n )
-                c2 = FPADD( af1n, af2t )
-                c2 = FPADD( c2, af4n )
-                c9 = FPADD( af1t, af4t )
-                c0 = FPADD( af2t, af3t )
-                c3 = FPNMSUB( c9, two, c0 )
-                c4 = FPADD( c1, af2n )
-                c5 = FPMSUB( c0, two, c9 )
-                c6 = FPMADD( af3n, two, af4t )
-                c7 = FPMUL( af3n, af4t )
-                c8 = FPMUL( c1, c3 )
-                ca = FPMADD( c7, af1n, af1n )
-                c8 = FPNMSUB( c8, c5, af1n )
-                c8 = FPMADD( c8, three, ca )
-
-                bf1t = LOADFP( f1t( b,c ) )
-                bf2t = LOADFP( f2t( b,c ) )
-                bf3t = LOADFP( f3t( b,c ) )
-                bf4t = LOADFP( f4t( b,c ) )
-                bf1n = LOADFP( f1n( b,c ) )
-                bf2n = LOADFP( f2n( b,c ) )
-                bf3n = LOADFP( f3n( b,c ) )
-
-                b0 = FPADD( bf2t, bf3t )
-                b9 = FPADD( bf1t, bf4t )
-                b1 = FPADD( bf1t, bf3n )
-                b3 = FPNMSUB( b9, two, b0 )
-                b5 = FPMSUB( b0, two, b9 )
-
-                cf1t = LOADFP( f1t( c,b+1 ) )
-                cf2t = LOADFP( f2t( c,b+1 ) )
-                cf3t = LOADFP( f3t( c,b+1 ) )
-                cf4t = LOADFP( f4t( c,b+1 ) )
-                cf1n = LOADFP( f1n( c,b+1 ) )
-                cf2n = LOADFP( f2n( c,b+1 ) )
-                cf3n = LOADFP( f3n( c,b+1 ) )
-                cf4n = LOADFP( f4n( c,b+1 ) )
-                bdiv = LOADFP( ediv( c,b+1 ) )
-
-                d1 = FPADD( cf1t, cf3n )
-                d2 = FPADD( cf1n, cf2t )
-                d2 = FPADD( d2, cf4n )
-                d9 = FPADD( cf1t, cf4t )
-                d0 = FPADD( cf2t, cf3t )
-                d3 = FPNMSUB( d9, two, d0 )
-                d4 = FPADD( d1, cf2n )
-                d5 = FPMSUB( d0, two, d9 )
-                d6 = FPMADD( cf3n, two, cf4t )
-                !d7 = FPMUL( cf3n, cf4t )
-                !d8 = FPMUL( d1, d3 )
-                !da = FPMADD( d7, cf1n, cf1n )
-                !d8 = FPNMSUB( d8, d5, cf1n )
-                !d8 = FPMADD( d8, three, da )
-                d5 = FPNMSUB( d5, three, cf1n )
-                d7 = FPMUL( d1, d3 )
-                d8 = FPNMSUB( d7, d5, cf1n )
-
-                ef1t = LOADFP( f1t( b,c+1 ) )
-                ef2t = LOADFP( f2t( b,c+1 ) )
-                ef3t = LOADFP( f3t( b,c+1 ) )
-                ef4t = LOADFP( f4t( b,c+1 ) )
-                ef1n = LOADFP( f1n( b,c+1 ) )
-                ef2n = LOADFP( f2n( b,c+1 ) )
-                ef3n = LOADFP( f3n( b,c+1 ) )
-
-                e0 = FPADD( ef2t, ef3t )
-                e9 = FPADD( ef1t, ef4t )
-                e1 = FPADD( ef1t, ef3n )
-                e3 = FPNMSUB( e9, two, e0 )
-                e5 = FPMSUB( e0, two, e9 )
-
-                f0 = IMAG( b3 )
-                b3 = ( DBLE(b3),DBLE(e3) )
-                e3 = ( f0,IMAG(e3) )
-                f0 = IMAG( b5 )
-                b5 = ( DBLE(b5),DBLE(e5) )
-                e5 = ( f0,IMAG(e5) )
-                f0 = IMAG( bf1n )
-                bf1n = ( DBLE(bf1n),DBLE(ef1n) )
-                ef1n = ( f0,IMAG(ef1n) )
-                f0 = IMAG( bf2n )
-                bf2n = ( DBLE(bf2n),DBLE(ef2n) )
-                ef2n = ( f0,IMAG(ef2n) )
-
-                c8 = FPMADD( c8, c2, b3 )
-                c6 = FPMUL( c6, bf1n )
-                c8 = FPNMSUB( c8, c4, b5 )
-                c6 = FPMADD( c6, af2t, bf2n )
-                c8 = FPMADD( c8, three, c6 )
-                bxmp = FPMADD( bxmp, c8, adiv )
-
-                d8 = FPMADD( d8, d2, e3 )
-                d6 = FPMUL( d6, ef1n )
-                d8 = FPNMSUB( d8, d4, e5 )
-                d6 = FPMADD( d6, cf2t, ef2n )
-                d6 = FPMADD( d6, cf3n, cf4t )
-                d8 = FPMADD( d8, three, d6 )
-                bxmp = FPMADD( bxmp, d8, bdiv )
-            enddo
-        enddo
-
-        emp4 = emp4 + DBLE( bxmp ) + IMAG( bxmp )
-
-        return
-        end
-
-c $Id$
diff --git a/src/ccsd/ccsd_trpdrv_bgp2.F b/src/ccsd/ccsd_trpdrv_bgp2.F
deleted file mode 100644
index b0397218eb..0000000000
--- a/src/ccsd/ccsd_trpdrv_bgp2.F
+++ /dev/null
@@ -1,478 +0,0 @@
-      subroutine ccsd_trpdrv_bgp2(t1,
-     &     f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t,eorb,
-     &     g_objo,g_objv,g_coul,g_exch,
-     &     ncor,nocc,nvir,iprt,emp4,emp5,
-     &     oseg_lo,oseg_hi,
-     $     kchunk, Tij, Tkj, Tia, Tka, Xia, Xka, Jia, Jka, Kia, Kka,
-     $     Jij, Jkj, Kij, Kkj, Dja, Djka, Djia)
-C     $Id$
-      implicit none
-c
-#include "global.fh"
-#include "ccsd_len.fh"
-#include "ccsdps.fh"
-c     
-      double precision t1(*),
-     &     f1n(*),f1t(*),f2n(*),
-     &     f2t(*),f3n(*),f3t(*),f4n(*),f4t(*),eorb(*),
-     &     emp4,emp5
-      double precision Tij(*), Tkj(*), Tia(*), Tka(*), Xia(*), Xka(*), 
-     $     Jia(*), Jka(*), Kia(*), Kka(*),
-     $     Jij(*), Jkj(*), Kij(*), Kkj(*), Dja(*), Djka(*), Djia(*)
-
-      integer g_objo,g_objv,ncor,nocc,nvir,iprt,g_coul,
-     &     g_exch,oseg_lo,oseg_hi
-c     
-      double precision eaijk
-      integer a,b,c,i,j,k,akold,av,inode,len,next,nxtask
-      external nxtask
-C     
-      Integer Nodes, IAm
-c     
-      integer klo, khi, start, end
-      integer kchunk
-c 
-#ifdef DEBUG_PRINT
-      integer tt
-      double precision tt0,tt1,trp_time(26)
-#endif
-c
-      double precision zip
-      data zip/0.0d00/
-c     
-c     apr      call ga_print(g_coul)
-c     apr      call ga_print(g_exch)
-      Nodes = GA_NNodes()
-      IAm = GA_NodeID()
-C     
-      call ga_sync()
-      if (occsdps) then
-         call pstat_on(ps_trpdrv)
-      else
-         call qenter('trpdrv',0)
-      endif
-      inode=-1
-      next=nxtask(nodes, 1)
-c     
-#ifdef DEBUG_PRINT
-      do tt = 1, 26
-        trp_time(tt) = 0.0d0
-      enddo
-#endif
-c
-      do klo = 1, nocc, kchunk
-         akold=0
-         khi = min(nocc, klo+kchunk-1)
-         do a=oseg_lo,oseg_hi
-            av=a-ncor-nocc
-            do j=1,nocc
-               inode=inode+1
-               if (inode.eq.next)then
-c     
-c     Get Dja = Dci,ja for given j, a, all ci
-c     
-                  start = 1 + (j-1)*lnov
-                  len   = lnov
-                  end   = start + len - 1
-#ifdef DEBUG_PRINT
-                  tt0 = ga_wtime()
-#endif
-                  call ga_get(g_objv,start,end,av,av,Dja,len)
-#ifdef DEBUG_PRINT
-                  tt1 = ga_wtime()
-                  trp_time(1) = trp_time(1) + (tt1-tt0)
-#endif
-c     
-c     Get Tkj = T(b,c,k,j) for given j, klo<=k<=khi, all bc
-c     
-                  start = (klo-1)*lnvv + 1
-                  len   = (khi-klo+1)*lnvv
-                  end   = start + len - 1
-#ifdef DEBUG_PRINT
-                  tt0 = ga_wtime()
-#endif
-                  call ga_get(g_objo,start,end,j,j,Tkj,len)
-#ifdef DEBUG_PRINT
-                  tt1 = ga_wtime()
-                  trp_time(2) = trp_time(2) + (tt1-tt0)
-#endif
-c     
-c     Get Jkj = J(c,l,k,j) for given j, klo<=k<=khi, all cl
-c     
-                  start = lnovv + (klo-1)*lnov + 1
-                  len   = (khi-klo+1)*lnov
-                  end   = start + len - 1
-#ifdef DEBUG_PRINT
-                  tt0 = ga_wtime()
-#endif
-                  call ga_get(g_objo,start,end,j,j,Jkj,len)
-#ifdef DEBUG_PRINT
-                  tt1 = ga_wtime()
-                  trp_time(3) = trp_time(3) + (tt1-tt0)
-#endif
-c     
-c     Get Kkj = K(c,l,k,j) for given j, klo<=k<=khi, all cl
-c     
-                  start = lnovv + lnoov + (klo-1)*lnov + 1
-                  len   = (khi-klo+1)*lnov
-                  end   = start + len - 1
-#ifdef DEBUG_PRINT
-                  tt0 = ga_wtime()
-#endif
-                  call ga_get(g_objo,start,end,j,j,Kkj,len)
-#ifdef DEBUG_PRINT
-                  tt1 = ga_wtime()
-                  trp_time(4) = trp_time(4) + (tt1-tt0)
-#endif
-c     
-                  if (akold .ne. a) then
-                     akold = a
-c     
-c     Get Jka = J(b,c,k,a) for given a, klo<=k<=khi, all bc
-c     
-                     start = (a-oseg_lo)*nocc + klo
-                     len   = (khi-klo+1)
-                     end   = start + len - 1
-#ifdef DEBUG_PRINT
-                     tt0 = ga_wtime()
-#endif
-                     call ga_get(g_coul,1,lnvv,start,end,Jka,lnvv)
-#ifdef DEBUG_PRINT
-                     tt1 = ga_wtime()
-                     trp_time(5) = trp_time(5) + (tt1-tt0)
-#endif
-c     
-c     Get Kka = K(b,c,k,a) for given a, klo<=k<=khi, all bc
-c     
-                     start = (a-oseg_lo)*nocc + klo
-                     len   = (khi-klo+1)
-                     end   = start + len - 1
-#ifdef DEBUG_PRINT
-                     tt0 = ga_wtime()
-#endif
-                     call ga_get(g_exch,1,lnvv,start,end,Kka,lnvv)
-#ifdef DEBUG_PRINT
-                     tt1 = ga_wtime()
-                     trp_time(6) = trp_time(6) + (tt1-tt0)
-#endif
-c     
-c     Get Tka = Tbl,ka for given a, klo<=k<=khi, all bl
-c     
-                     start = 1 + lnoov + (klo-1)*lnov
-                     len   = (khi-klo+1)*lnov
-                     end   = start + len - 1
-#ifdef DEBUG_PRINT
-                     tt0 = ga_wtime()
-#endif
-                     call ga_get(g_objv,start,end,av,av,Tka,len)
-#ifdef DEBUG_PRINT
-                     tt1 = ga_wtime()
-                     trp_time(7) = trp_time(7) + (tt1-tt0)
-#endif
-c     
-c     Get Xka = Tal,kb for given a, klo<=k<=khi, all bl
-c     
-                     start = 1 + lnoov + lnoov + (klo-1)*lnov
-                     len   = (khi-klo+1)*lnov
-                     end   = start + len - 1
-#ifdef DEBUG_PRINT
-                     tt0 = ga_wtime()
-#endif
-                     call ga_get(g_objv,start,end,av,av,Xka,len)
-#ifdef DEBUG_PRINT
-                     tt1 = ga_wtime()
-                     trp_time(8) = trp_time(8) + (tt1-tt0)
-#endif
-                  endif
-c     
-c     Get Djka = Dcj,ka for given j, a, klo<=k<=khi, all c
-c     
-                  do k = klo, khi
-                     start = 1 + (j-1)*nvir + (k-1)*lnov
-                     len   = nvir
-                     end   = start + len - 1
-#ifdef DEBUG_PRINT
-                     tt0 = ga_wtime()
-#endif
-                     call ga_get(g_objv,start,end,av,av,
-     $                    Djka(1+(k-klo)*nvir),len)
-#ifdef DEBUG_PRINT
-                     tt1 = ga_wtime()
-                     trp_time(9) = trp_time(9) + (tt1-tt0)
-#endif
-                  enddo
-c     
-                  do i=1,nocc
-c     
-c     Get Tij = T(b,c,i,j) for given j, i, all bc
-c     
-                     start = (i-1)*lnvv + 1
-                     len   = lnvv
-                     end   = start + len - 1
-#ifdef DEBUG_PRINT
-                     tt0 = ga_wtime()
-#endif
-                     call ga_get(g_objo,start,end,j,j,Tij,len)
-#ifdef DEBUG_PRINT
-                     tt1 = ga_wtime()
-                     trp_time(10) = trp_time(10) + (tt1-tt0)
-#endif
-c     
-c     Get Jij = J(c,l,i,j) for given j, i, all cl
-c     
-                     start = lnovv + (i-1)*lnov + 1
-                     len   = lnov
-                     end   = start + len - 1
-#ifdef DEBUG_PRINT
-                     tt0 = ga_wtime()
-#endif
-                     call ga_get(g_objo,start,end,j,j,Jij,len)
-#ifdef DEBUG_PRINT
-                     tt1 = ga_wtime()
-                     trp_time(11) = trp_time(11) + (tt1-tt0)
-#endif
-c     
-c     Get Kij = K(c,l,i,j) for given j, i, all cl
-c     
-                     start = lnovv + lnoov + (i-1)*lnov + 1
-                     len   = lnov
-                     end   = start + len - 1
-#ifdef DEBUG_PRINT
-                     tt0 = ga_wtime()
-#endif
-                     call ga_get(g_objo,start,end,j,j,Kij,len)
-#ifdef DEBUG_PRINT
-                     tt1 = ga_wtime()
-                     trp_time(12) = trp_time(12) + (tt1-tt0)
-#endif
-c     
-c     Get Jia = J(b,c,i,a) for given a, i, all bc
-c     
-                     start = (a-oseg_lo)*nocc + i
-                     len   = 1
-                     end   = start + len - 1
-#ifdef DEBUG_PRINT
-                     tt0 = ga_wtime()
-#endif
-                     call ga_get(g_coul,1,lnvv,start,end,Jia,lnvv)
-#ifdef DEBUG_PRINT
-                     tt1 = ga_wtime()
-                     trp_time(13) = trp_time(13) + (tt1-tt0)
-#endif
-c     
-c     Get Kia = K(b,c,i,a) for given a, i, all bc
-c     
-                     start = (a-oseg_lo)*nocc + i
-                     len   = 1
-                     end   = start + len - 1
-#ifdef DEBUG_PRINT
-                     tt0 = ga_wtime()
-#endif
-                     call ga_get(g_exch,1,lnvv,start,end,Kia,lnvv)
-#ifdef DEBUG_PRINT
-                     tt1 = ga_wtime()
-                     trp_time(14) = trp_time(14) + (tt1-tt0)
-#endif
-c     
-c     Get Dia = Dcj,ia for given j, i, a, all c
-c     
-                     start = 1 + (j-1)*nvir + (i-1)*lnov
-                     len   = nvir
-                     end   = start + len - 1
-#ifdef DEBUG_PRINT
-                     tt0 = ga_wtime()
-#endif
-                     call ga_get(g_objv,start,end,av,av,Djia,len)
-#ifdef DEBUG_PRINT
-                     tt1 = ga_wtime()
-                     trp_time(15) = trp_time(15) + (tt1-tt0)
-#endif
-c     
-c     Get Tia = Tbl,ia for given a, i, all bl
-c     
-                     start = 1 + lnoov + (i-1)*lnov
-                     len   = lnov
-                     end   = start + len - 1
-#ifdef DEBUG_PRINT
-                     tt0 = ga_wtime()
-#endif
-                     call ga_get(g_objv,start,end,av,av,Tia,len)
-#ifdef DEBUG_PRINT
-                     tt1 = ga_wtime()
-                     trp_time(16) = trp_time(16) + (tt1-tt0)
-#endif
-c     
-c     Get Xia = Tal,ib for given a, i, all bl
-c     
-                     start = 1 + lnoov + lnoov + (i-1)*lnov
-                     len   = lnov
-                     end   = start + len - 1
-#ifdef DEBUG_PRINT
-                     tt0 = ga_wtime()
-#endif
-                     call ga_get(g_objv,start,end,av,av,Xia,len)
-#ifdef DEBUG_PRINT
-                     tt1 = ga_wtime()
-                     trp_time(17) = trp_time(17) + (tt1-tt0)
-#endif
-c     
-                     do k=klo,min(khi,i)
-                        call dfill(lnvv,zip,f1n,1)
-                        call dfill(lnvv,zip,f1t,1)
-                        call dfill(lnvv,zip,f2n,1)
-                        call dfill(lnvv,zip,f2t,1)
-                        call dfill(lnvv,zip,f3n,1)
-                        call dfill(lnvv,zip,f3t,1)
-                        call dfill(lnvv,zip,f4n,1)
-                        call dfill(lnvv,zip,f4t,1)
-c     
-c     sum(d) (Jia, Kia)bd * Tkj,cd -> Fbc
-c     
-#ifdef DEBUG_PRINT
-                        tt0 = ga_wtime()
-#endif
-                        call ccsd_dovvv(Jia, Kia,
-     $                       Tkj(1+(k-klo)*lnvv),f1n,f2n,f3n,f4n,
-     $                       nocc,nvir)
-#ifdef DEBUG_PRINT
-                        tt1 = ga_wtime()
-                        trp_time(18) = trp_time(18) + (tt1-tt0)
-#endif
-c     
-c     sum(d) (Jka, Kka)bd * Tij,cd -> Fbc
-c     
-#ifdef DEBUG_PRINT
-                        tt0 = ga_wtime()
-#endif
-                        call ccsd_dovvv(Jka(1+(k-klo)*lnvv),
-     $                       Kka(1+(k-klo)*lnvv),
-     $                       Tij,f1t,f2t,f3t,f4t,nocc,nvir)
-#ifdef DEBUG_PRINT
-                        tt1 = ga_wtime()
-                        trp_time(19) = trp_time(19) + (tt1-tt0)
-#endif
-c     
-c     sum(l) (Jij, Kij)cl  * Tkl,ab -> Fbc
-c     
-#ifdef DEBUG_PRINT
-                        tt0 = ga_wtime()
-#endif
-                        call ccsd_doooo(Jkj(1+(k-klo)*lnov),
-     $                       Kkj(1+(k-klo)*lnov),
-     $                       Tia,Xia,
-     $                       f1n,f2n,
-     $                       f3n,f4n,nocc,nvir)
-#ifdef DEBUG_PRINT
-                        tt1 = ga_wtime()
-                        trp_time(20) = trp_time(20) + (tt1-tt0)
-#endif
-c     
-c     sum(l) (Jkj, Kkj)cl  * Tli,ba -> Fbc
-c     
-#ifdef DEBUG_PRINT
-                        tt0 = ga_wtime()
-#endif
-                        call ccsd_doooo(Jij, Kij,
-     $                       Tka(1+(k-klo)*lnov),Xka(1+(k-klo)*lnov),
-     $                       f1t,f2t,
-     $                       f3t,f4t,nocc,nvir)
-#ifdef DEBUG_PRINT
-                        tt1 = ga_wtime()
-                        trp_time(21) = trp_time(21) + (tt1-tt0)
-#endif
-c
-c                        if (iprt.gt.50)then
-c                           call prtfmat(f1n,f1t,f2n,f2t,f3n,f3t,f4n,
-c     $                          f4t, nvir)
-c                        end if
-c
-                        eaijk=eorb(ncor+i)+eorb(ncor+j)+eorb(ncor+k)
-     $                       -eorb(a)
-c
-#ifdef DEBUG_PRINT
-                        tt0 = ga_wtime()
-#endif
-                        call ccsd_tengy_bgp2(f1n,f1t,f2n,f2t,
-     $                                       f3n,f3t,f4n,f4t,
-     $                                       Dja(1+(i-1)*nvir),
-     $                                       Djia,
-     $                                       t1((k-1)*nvir+1),
-     $                                       eorb(nocc+ncor+1),
-     $                                       eaijk,emp4,emp5,
-     $                                       ncor,nocc,nvir)
-#ifdef DEBUG_PRINT
-                        tt1 = ga_wtime()
-                        trp_time(22) = trp_time(22) + (tt1-tt0)
-#endif
-c     
-                        if (i.ne.k)then
-#ifdef DEBUG_PRINT
-                           tt0 = ga_wtime()
-#endif
-                           call ccsd_tengy_bgp2(f1t,f1n,f2t,f2n,
-     $                                          f3t,f3n,f4t,f4n,
-     $                                          Dja(1+(k-1)*nvir),
-     $                                          Djka(1+(k-klo)*nvir), 
-     $                                          t1((i-1)*nvir+1),
-     $                                          eorb(nocc+ncor+1),
-     $                                          eaijk,emp4,emp5,
-     $                                          ncor,nocc,nvir)
-#ifdef DEBUG_PRINT
-                           tt1 = ga_wtime()
-                           trp_time(23) = trp_time(23) + (tt1-tt0)
-#endif
-c     
-                        end if
-                     end do
-                  end do
-                  if (iprt.gt.50)then
-                     write(6,1234)iam,a,j,emp4,emp5
- 1234                format(' iam aijk',3i5,2e15.5)
-                  end if
-                  next=nxtask(nodes, 1)
-               end if
-            end do
-         end do
-      end do
-c     
-#ifdef DEBUG_PRINT
-c
-      do tt = 1, 17
-        !write(6,97) IAm,tt,trp_time(tt)
-        trp_time(24) = trp_time(24) + trp_time(tt)
-      enddo
-      call util_flush(6)
-   97 format('node ',i5,': ga_get timer(',i2,') = ',1e15.5)
-c
-      do tt = 18, 21
-        !write(6,98) IAm,tt,trp_time(tt)
-        trp_time(25) = trp_time(25) + trp_time(tt)
-      enddo
-      call util_flush(6)
-   98 format('node ',i5,': dgemm timer(',i2,') = ',1e15.5)
-c
-      do tt = 22, 23
-        !write(6,99) IAm,tt,trp_time(tt)
-        trp_time(26) = trp_time(26) + trp_time(tt)
-      enddo
-      call util_flush(6)
-   99 format('node ',i5,': tengy timer(',i2,') = ',1e15.5)
-c
-      call ga_sync()
-      if (IAm.eq.0) write(6,87)
-   87 format(2x,'node',6x,'ga_get',9x,'dgemm',10x,'tengy')
-      call ga_sync()
-      write(6,88) IAm,trp_time(24),trp_time(25),trp_time(26)
-   88 format(i7,3e15.5)
-c
-#endif
-c
-      next=nxtask(-nodes, 1)
-      call ga_sync()
-      if (occsdps) then
-         call pstat_off(ps_trpdrv)
-      else
-         call qexit('trpdrv',0)
-      endif
-c     
-      end
diff --git a/src/ccsd/ccsd_trpdrv_nb.F b/src/ccsd/ccsd_trpdrv_nb.F
deleted file mode 100644
index 68e2845074..0000000000
--- a/src/ccsd/ccsd_trpdrv_nb.F
+++ /dev/null
@@ -1,649 +0,0 @@
-      subroutine ccsd_trpdrv_nb(t1,
-     &     f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t,eorb,
-     &     g_objo,g_objv,g_coul,g_exch,
-     &     ncor,nocc,nvir,iprt,emp4,emp5,
-     &     oseg_lo,oseg_hi,
-     $     kchunk, Tij, Tkj, Tia, Tka, Xia, Xka, Jia, Jka, Kia, Kka,
-     $     Jij, Jkj, Kij, Kkj, Dja, Djka, Djia)
-c
-C     $Id$
-c
-c     CCSD(T) non-blocking modifications written by 
-c     Jeff Hammond, Argonne Leadership Computing Facility
-c     Fall 2009
-c
-      implicit none
-c
-#include "global.fh"
-#include "ccsd_len.fh"
-#include "ccsdps.fh"
-c     
-      double precision t1(*),
-     &     f1n(*),f1t(*),f2n(*),
-     &     f2t(*),f3n(*),f3t(*),f4n(*),f4t(*),eorb(*),
-     &     emp4,emp5
-      double precision Tij(*), Tkj(*), Tia(*), Tka(*), Xia(*), Xka(*), 
-     $     Jia(*), Jka(*), Kia(*), Kka(*),
-     $     Jij(*), Jkj(*), Kij(*), Kkj(*), Dja(*), Djka(*), Djia(*)
-
-      integer g_objo,g_objv,ncor,nocc,nvir,iprt,g_coul,
-     &     g_exch,oseg_lo,oseg_hi
-c     
-      double precision eaijk
-      integer a,i,j,k,akold,av,inode,len,ad3,next
-      integer nxtask
-      external nxtask
-c     
-      Integer Nodes, IAm
-c     
-      integer klo, khi, start, end
-      integer kchunk
-c
-c==================================================
-c
-c  NON-BLOCKING stuff
-c
-c==================================================
-c
-c  Dependencies (global array, local array, handle): 
-c
-c      g_objv, Dja, nbh_objv1
-c      g_objv, Tka, nbh_objv2
-c      g_objv, Xka, nbh_objv3
-c      g_objv, Djka(1+(k-klo)*nvir), nbh_objv4(k)
-c      g_objv, Djia, nbh_objv5
-c      g_objv, Tia, nbh_objv6
-c      g_objv, Xia, nbh_objv7
-c      g_objo, Tkj, nbh_objo1
-c      g_objo, Jkj, nbh_objo2
-c      g_objo, Kkj, nbh_objo3
-c      g_objo, Tij, nbh_objo4
-c      g_objo, Jij, nbh_objo5
-c      g_objo, Kij, nbh_objo6
-c      g_exch, Kka, nbh_exch1
-c      g_exch, Kia, nbh_exch2
-c      g_coul, Jka, nbh_coul1
-c      g_coul, Jia, nbh_coul2
-c
-c  non-blocking handles
-c
-       integer nbh_objv1,nbh_objv2,nbh_objv3
-       integer nbh_objv5,nbh_objv6,nbh_objv7
-       integer nbh_objv4(nocc)
-c
-       integer nbh_objo1,nbh_objo2,nbh_objo3
-       integer nbh_objo4,nbh_objo5,nbh_objo6
-c
-       integer nbh_exch1,nbh_exch2,nbh_coul1,nbh_coul2
-c
-       logical need_ccsd_dovvv1
-       logical need_ccsd_dovvv2
-       logical need_ccsd_doooo1
-       logical need_ccsd_doooo2
-c
-#ifdef DEBUG_PRINT
-      integer tt
-      double precision tt0,tt1,trp_time(26)
-#endif
-c
-c==================================================
-c     
-      double precision zip
-      data zip/0.0d00/
-c     
-      Nodes = GA_NNodes()
-      IAm = GA_NodeID()
-c     
-      call ga_sync()
-c
-      if (occsdps) then
-         call pstat_on(ps_trpdrv)
-      else
-         call qenter('trpdrv',0)
-      endif
-      inode=-1
-      next=nxtask(nodes, 1)
-c     
-#ifdef DEBUG_PRINT
-      do tt = 1, 26
-        trp_time(tt) = 0.0d0
-      enddo
-#endif
-c
-      do klo = 1, nocc, kchunk
-         akold=0
-         khi = min(nocc, klo+kchunk-1)
-         do a=oseg_lo,oseg_hi
-            av=a-ncor-nocc
-            do j=1,nocc
-               inode=inode+1
-               if (inode.eq.next)then
-c     
-c     Get Dja = Dci,ja for given j, a, all ci
-c     
-                  start = 1 + (j-1)*lnov
-                  len   = lnov
-                  end   = start + len - 1
-#ifdef DEBUG_PRINT
-                  tt0 = ga_wtime()
-#endif
-                  call ga_nbget(g_objv,start,end,av,av,Dja,len,
-     1                          nbh_objv1)
-#ifdef DEBUG_PRINT
-                  tt1 = ga_wtime()
-                  trp_time(1) = trp_time(1) + (tt1-tt0)
-#endif
-c     
-c     Get Tkj = T(b,c,k,j) for given j, klo<=k<=khi, all bc
-c     
-                  start = (klo-1)*lnvv + 1
-                  len   = (khi-klo+1)*lnvv
-                  end   = start + len - 1
-#ifdef DEBUG_PRINT
-                  tt0 = ga_wtime()
-#endif
-                  call ga_nbget(g_objo,start,end,j,j,Tkj,len,
-     1                          nbh_objo1)
-#ifdef DEBUG_PRINT
-                  tt1 = ga_wtime()
-                  trp_time(2) = trp_time(2) + (tt1-tt0)
-#endif
-c     
-c     Get Jkj = J(c,l,k,j) for given j, klo<=k<=khi, all cl
-c     
-                  start = lnovv + (klo-1)*lnov + 1
-                  len   = (khi-klo+1)*lnov
-                  end   = start + len - 1
-#ifdef DEBUG_PRINT
-                  tt0 = ga_wtime()
-#endif
-                  call ga_nbget(g_objo,start,end,j,j,Jkj,len,
-     1                          nbh_objo2)
-#ifdef DEBUG_PRINT
-                  tt1 = ga_wtime()
-                  trp_time(3) = trp_time(3) + (tt1-tt0)
-#endif
-c     
-c     Get Kkj = K(c,l,k,j) for given j, klo<=k<=khi, all cl
-c     
-                  start = lnovv + lnoov + (klo-1)*lnov + 1
-                  len   = (khi-klo+1)*lnov
-                  end   = start + len - 1
-#ifdef DEBUG_PRINT
-                  tt0 = ga_wtime()
-#endif
-                  call ga_nbget(g_objo,start,end,j,j,Kkj,len,
-     1                          nbh_objo3)
-#ifdef DEBUG_PRINT
-                  tt1 = ga_wtime()
-                  trp_time(4) = trp_time(4) + (tt1-tt0)
-#endif
-c     
-                  if (akold .ne. a) then
-                     akold = a
-c     
-c     Get Jka = J(b,c,k,a) for given a, klo<=k<=khi, all bc
-c     
-                     start = (a-oseg_lo)*nocc + klo
-                     len   = (khi-klo+1)
-                     end   = start + len - 1
-#ifdef DEBUG_PRINT
-                  tt0 = ga_wtime()
-#endif
-                     call ga_nbget(g_coul,1,lnvv,start,end,Jka,lnvv,
-     1                             nbh_coul1)
-#ifdef DEBUG_PRINT
-                  tt1 = ga_wtime()
-                  trp_time(5) = trp_time(5) + (tt1-tt0)
-#endif
-c     
-c     Get Kka = K(b,c,k,a) for given a, klo<=k<=khi, all bc
-c     
-                     start = (a-oseg_lo)*nocc + klo
-                     len   = (khi-klo+1)
-                     end   = start + len - 1
-#ifdef DEBUG_PRINT
-                  tt0 = ga_wtime()
-#endif
-                     call ga_nbget(g_exch,1,lnvv,start,end,Kka,lnvv,
-     1                             nbh_exch1)
-#ifdef DEBUG_PRINT
-                  tt1 = ga_wtime()
-                  trp_time(6) = trp_time(6) + (tt1-tt0)
-#endif
-c     
-c     Get Tka = Tbl,ka for given a, klo<=k<=khi, all bl
-c     
-                     start = 1 + lnoov + (klo-1)*lnov
-                     len   = (khi-klo+1)*lnov
-                     end   = start + len - 1
-#ifdef DEBUG_PRINT
-                  tt0 = ga_wtime()
-#endif
-                     call ga_nbget(g_objv,start,end,av,av,Tka,len,
-     1                             nbh_objv2)
-#ifdef DEBUG_PRINT
-                  tt1 = ga_wtime()
-                  trp_time(7) = trp_time(7) + (tt1-tt0)
-#endif
-c     
-c     Get Xka = Tal,kb for given a, klo<=k<=khi, all bl
-c     
-                     start = 1 + lnoov + lnoov + (klo-1)*lnov
-                     len   = (khi-klo+1)*lnov
-                     end   = start + len - 1
-#ifdef DEBUG_PRINT
-                  tt0 = ga_wtime()
-#endif
-                     call ga_nbget(g_objv,start,end,av,av,Xka,len,
-     1                             nbh_objv3)
-#ifdef DEBUG_PRINT
-                  tt1 = ga_wtime()
-                  trp_time(8) = trp_time(8) + (tt1-tt0)
-#endif
-                  endif
-c     
-c     Get Djka = Dcj,ka for given j, a, klo<=k<=khi, all c
-c     
-                  do k = klo, khi
-                     start = 1 + (j-1)*nvir + (k-1)*lnov
-                     len   = nvir
-                     end   = start + len - 1
-#ifdef DEBUG_PRINT
-                  tt0 = ga_wtime()
-#endif
-                     call ga_nbget(g_objv,start,end,av,av,
-     1                    Djka(1+(k-klo)*nvir),len,nbh_objv4(k)) ! k <= nocc
-#ifdef DEBUG_PRINT
-                  tt1 = ga_wtime()
-                  trp_time(9) = trp_time(9) + (tt1-tt0)
-#endif
-                  enddo
-c     
-                  do i=1,nocc
-c     
-c     Get Tij = T(b,c,i,j) for given j, i, all bc
-c     
-                     start = (i-1)*lnvv + 1
-                     len   = lnvv
-                     end   = start + len - 1
-#ifdef DEBUG_PRINT
-                  tt0 = ga_wtime()
-#endif
-                     call ga_nbget(g_objo,start,end,j,j,Tij,len,
-     1                             nbh_objo4)
-#ifdef DEBUG_PRINT
-                  tt1 = ga_wtime()
-                  trp_time(10) = trp_time(10) + (tt1-tt0)
-#endif
-c     
-c     Get Jij = J(c,l,i,j) for given j, i, all cl
-c     
-                     start = lnovv + (i-1)*lnov + 1
-                     len   = lnov
-                     end   = start + len - 1
-#ifdef DEBUG_PRINT
-                  tt0 = ga_wtime()
-#endif
-                     call ga_nbget(g_objo,start,end,j,j,Jij,len,
-     1                             nbh_objo5)
-#ifdef DEBUG_PRINT
-                  tt1 = ga_wtime()
-                  trp_time(11) = trp_time(11) + (tt1-tt0)
-#endif
-c     
-c     Get Kij = K(c,l,i,j) for given j, i, all cl
-c     
-                     start = lnovv + lnoov + (i-1)*lnov + 1
-                     len   = lnov
-                     end   = start + len - 1
-#ifdef DEBUG_PRINT
-                  tt0 = ga_wtime()
-#endif
-                     call ga_nbget(g_objo,start,end,j,j,Kij,len,
-     1                             nbh_objo6)
-#ifdef DEBUG_PRINT
-                  tt1 = ga_wtime()
-                  trp_time(12) = trp_time(12) + (tt1-tt0)
-#endif
-c     
-c     Get Jia = J(b,c,i,a) for given a, i, all bc
-c     
-                     start = (a-oseg_lo)*nocc + i
-                     len   = 1
-                     end   = start + len - 1
-#ifdef DEBUG_PRINT
-                  tt0 = ga_wtime()
-#endif
-                     call ga_nbget(g_coul,1,lnvv,start,end,Jia,lnvv,
-     1                             nbh_coul2)
-#ifdef DEBUG_PRINT
-                  tt1 = ga_wtime()
-                  trp_time(13) = trp_time(13) + (tt1-tt0)
-#endif
-c     
-c     Get Kia = K(b,c,i,a) for given a, i, all bc
-c     
-                     start = (a-oseg_lo)*nocc + i
-                     len   = 1
-                     end   = start + len - 1
-#ifdef DEBUG_PRINT
-                  tt0 = ga_wtime()
-#endif
-                     call ga_nbget(g_exch,1,lnvv,start,end,Kia,lnvv,
-     1                             nbh_exch2)
-#ifdef DEBUG_PRINT
-                  tt1 = ga_wtime()
-                  trp_time(14) = trp_time(14) + (tt1-tt0)
-#endif
-c     
-c     Get Dia = Dcj,ia for given j, i, a, all c
-c     
-                     start = 1 + (j-1)*nvir + (i-1)*lnov
-                     len   = nvir
-                     end   = start + len - 1
-#ifdef DEBUG_PRINT
-                  tt0 = ga_wtime()
-#endif
-                     call ga_nbget(g_objv,start,end,av,av,Djia,len,
-     1                             nbh_objv5)
-#ifdef DEBUG_PRINT
-                  tt1 = ga_wtime()
-                  trp_time(15) = trp_time(15) + (tt1-tt0)
-#endif
-c     
-c     Get Tia = Tbl,ia for given a, i, all bl
-c     
-                     start = 1 + lnoov + (i-1)*lnov
-                     len   = lnov
-                     end   = start + len - 1
-#ifdef DEBUG_PRINT
-                  tt0 = ga_wtime()
-#endif
-                     call ga_nbget(g_objv,start,end,av,av,Tia,len,
-     1                             nbh_objv6)
-#ifdef DEBUG_PRINT
-                  tt1 = ga_wtime()
-                  trp_time(16) = trp_time(16) + (tt1-tt0)
-#endif
-c     
-c     Get Xia = Tal,ib for given a, i, all bl
-c     
-                     start = 1 + lnoov + lnoov + (i-1)*lnov
-                     len   = lnov
-                     end   = start + len - 1
-#ifdef DEBUG_PRINT
-                  tt0 = ga_wtime()
-#endif
-                     call ga_nbget(g_objv,start,end,av,av,Xia,len,
-     1                             nbh_objv7)
-#ifdef DEBUG_PRINT
-                  tt1 = ga_wtime()
-                  trp_time(17) = trp_time(17) + (tt1-tt0)
-#endif
-c     
-                     do k=klo,min(khi,i)
-                        call dfill(lnvv,zip,f1n,1)
-                        call dfill(lnvv,zip,f1t,1)
-                        call dfill(lnvv,zip,f2n,1)
-                        call dfill(lnvv,zip,f2t,1)
-                        call dfill(lnvv,zip,f3n,1)
-                        call dfill(lnvv,zip,f3t,1)
-                        call dfill(lnvv,zip,f4n,1)
-                        call dfill(lnvv,zip,f4t,1)
-c
-            need_ccsd_dovvv1 = .true.
-            need_ccsd_dovvv2 = .true.
-            need_ccsd_doooo1 = .true.
-            need_ccsd_doooo2 = .true.
-c
-#ifdef DEBUG_PRINT
-            !write(6,*) IAm,'before do-while loop'
-#endif
-c
-            do while ( need_ccsd_dovvv1 .or. need_ccsd_dovvv2
-     1            .or. need_ccsd_doooo1 .or. need_ccsd_doooo2 )
-c     
-c     sum(d) (Jia, Kia)bd * Tkj,cd -> Fbc
-c     
-c      g_coul, Jia, nbh_coul2
-c      g_exch, Kia, nbh_exch2
-c      g_objo, Tkj, nbh_objo1
-c
-                if ( need_ccsd_dovvv1 ) then
-                  if ( (0.eq.ga_nbtest(nbh_coul2)) .and. 
-     1                 (0.eq.ga_nbtest(nbh_exch2)) .and.
-     2                 (0.eq.ga_nbtest(nbh_objo1)) ) then
-
-#ifdef DEBUG_PRINT
-                        !write(6,55) IAm,'ccsd_dovvv1'
-#endif
-
-#ifdef DEBUG_PRINT
-                        tt0 = ga_wtime()
-#endif
-                        call ccsd_dovvv(Jia, Kia,
-     $                       Tkj(1+(k-klo)*lnvv),
-     $                       f1n,f2n,f3n,f4n,nocc,nvir)
-#ifdef DEBUG_PRINT
-                        tt1 = ga_wtime()
-                        trp_time(18) = trp_time(18) + (tt1-tt0)
-#endif
-c
-                        need_ccsd_dovvv1 = .false.
-c
-                  endif
-                endif
-c     
-c     sum(d) (Jka, Kka)bd * Tij,cd -> Fbc
-c     
-c      g_coul, Jka, nbh_coul1
-c      g_exch, Kka, nbh_exch1
-c      g_objo, Tij, nbh_objo4
-c
-                if ( need_ccsd_dovvv2 ) then
-                  if ( (0.eq.ga_nbtest(nbh_coul1)) .and. 
-     1                 (0.eq.ga_nbtest(nbh_exch1)) .and.
-     2                 (0.eq.ga_nbtest(nbh_objo4)) ) then
-
-#ifdef DEBUG_PRINT
-                        !write(6,55) IAm,'ccsd_dovvv2'
-#endif
-
-#ifdef DEBUG_PRINT
-                        tt0 = ga_wtime()
-#endif
-                        call ccsd_dovvv(Jka(1+(k-klo)*lnvv),
-     $                       Kka(1+(k-klo)*lnvv),Tij,
-     $                       f1t,f2t,f3t,f4t,nocc,nvir)
-#ifdef DEBUG_PRINT
-                        tt1 = ga_wtime()
-                        trp_time(19) = trp_time(19) + (tt1-tt0)
-#endif
-c     
-                        need_ccsd_dovvv2 = .false.
-c
-                  endif
-                endif
-c
-c     sum(l) (Jij, Kij)cl  * Tkl,ab -> Fbc
-c     
-c      g_objo, Jkj, nbh_objo2
-c      g_objo, Kkj, nbh_objo3
-c      g_objv, Tia, nbh_objv6
-c      g_objv, Xia, nbh_objv7
-c
-                if ( need_ccsd_doooo1 ) then
-                  if ( (0.eq.ga_nbtest(nbh_objo2)) .and. 
-     1                 (0.eq.ga_nbtest(nbh_objo3)) .and.
-     2                 (0.eq.ga_nbtest(nbh_objv6)) .and.
-     3                 (0.eq.ga_nbtest(nbh_objv7)) ) then
-
-#ifdef DEBUG_PRINT
-                        !write(6,55) IAm,'ccsd_doooo1'
-#endif
-
-#ifdef DEBUG_PRINT
-                        tt0 = ga_wtime()
-#endif
-                        call ccsd_doooo(Jkj(1+(k-klo)*lnov),
-     $                       Kkj(1+(k-klo)*lnov),Tia,Xia,
-     $                       f1n,f2n,f3n,f4n,nocc,nvir)
-#ifdef DEBUG_PRINT
-                        tt1 = ga_wtime()
-                        trp_time(20) = trp_time(20) + (tt1-tt0)
-#endif
-c
-                        need_ccsd_doooo1 = .false.
-c
-                  endif
-                endif
-c     
-c     sum(l) (Jkj, Kkj)cl  * Tli,ba -> Fbc
-c     
-c      g_objo, Jij, nbh_objo5
-c      g_objo, Kij, nbh_objo6
-c      g_objv, Tka, nbh_objv2
-c      g_objv, Xka, nbh_objv3
-c
-                if ( need_ccsd_doooo2 ) then
-                  if ( (0.eq.ga_nbtest(nbh_objo5)) .and. 
-     1                 (0.eq.ga_nbtest(nbh_objo6)) .and.
-     2                 (0.eq.ga_nbtest(nbh_objv2)) .and.
-     3                 (0.eq.ga_nbtest(nbh_objv3)) ) then
-
-#ifdef DEBUG_PRINT
-                        !write(6,55) IAm,'ccsd_doooo2'
-#endif
-
-#ifdef DEBUG_PRINT
-                        tt0 = ga_wtime()
-#endif
-                        call ccsd_doooo(Jij, Kij,
-     $                       Tka(1+(k-klo)*lnov),Xka(1+(k-klo)*lnov),
-     $                       f1t,f2t,f3t,f4t,nocc,nvir)
-#ifdef DEBUG_PRINT
-                        tt1 = ga_wtime()
-                        trp_time(21) = trp_time(21) + (tt1-tt0)
-#endif
-c
-                        need_ccsd_doooo2 = .false.
-c
-                  endif
-                endif
-c
-            enddo ! while need...
-
-#ifdef DEBUG_PRINT
-            !write(6,*) IAm,'after do-while loop and before ga_nbwaits'
-#endif
-c
-c      g_objv, Dja, nbh_objv1
-c      g_objv, Djka(1+(k-klo)*nvir), nbh_objv4(k)
-c      g_objv, Djia, nbh_objv5
-c
-c       just do waits since it is unlikely that these get calls
-c       will not finish during the time that ccsd_do... is running
-c
-                        call ga_nbwait(nbh_objv1)
-                        !do k = klo, khi
-                           call ga_nbwait(nbh_objv4(k))
-                        !enddo
-                        call ga_nbwait(nbh_objv5)
-c
-#ifdef DEBUG_PRINT
-                        !write(6,*) IAm,'after ga_nbwaits'
-#endif
-c
-                        eaijk=eorb(ncor+i)+eorb(ncor+j)+eorb(ncor+k)-
-     $                       eorb(a)
-
-#ifdef DEBUG_PRINT
-                        tt0 = ga_wtime()
-#endif
-                        call ccsd_tengy(f1n,f1t,f2n,f2t,
-     $                                  f3n,f3t,f4n,f4t,
-     &                                  Dja(1+(i-1)*nvir),Djia,
-     $                                  t1((k-1)*nvir+1),
-     $                                  eorb,eaijk,emp4,emp5,
-     $                                  ncor,nocc,nvir)
-#ifdef DEBUG_PRINT
-                        tt1 = ga_wtime()
-                        trp_time(22) = trp_time(22) + (tt1-tt0)
-#endif
-c     
-                        if (i.ne.k)then
-#ifdef DEBUG_PRINT
-                           tt0 = ga_wtime()
-#endif
-                           call ccsd_tengy(f1t,f1n,f2t,f2n,
-     $                                     f3t,f3n,f4t,f4n,
-     $                                     Dja(1+(k-1)*nvir),
-     $                                     Djka(1+(k-klo)*nvir), 
-     $                                     t1((i-1)*nvir+1),
-     $                                     eorb,eaijk,emp4,emp5,
-     $                                     ncor,nocc,nvir)
-#ifdef DEBUG_PRINT
-                        tt1 = ga_wtime()
-                        trp_time(23) = trp_time(23) + (tt1-tt0)
-#endif
-c     
-                        end if
-
-
-                     end do
-                  end do
-                  if (iprt.gt.50)then
-                     write(6,1234)iam,a,j,emp4,emp5
- 1234                format(' iam aijk',3i5,2e15.5)
-                  end if
-                  next=nxtask(nodes, 1)
-               end if
-            end do
-         end do
-      end do
-c     
-#ifdef DEBUG_PRINT
-c
-      do tt = 1, 17
-        !write(6,97) IAm,tt,trp_time(tt)
-        trp_time(24) = trp_time(24) + trp_time(tt)
-      enddo
-      call util_flush(6)
-   97 format('node ',i5,': ga_nbget timer(',i2,') = ',1e15.5)
-c
-      do tt = 18, 21
-        !write(6,98) IAm,tt,trp_time(tt)
-        trp_time(25) = trp_time(25) + trp_time(tt)
-      enddo
-      call util_flush(6)
-   98 format('node ',i5,': dgemm    timer(',i2,') = ',1e15.5)
-c
-      do tt = 22, 23
-        !write(6,99) IAm,tt,trp_time(tt)
-        trp_time(26) = trp_time(26) + trp_time(tt)
-      enddo
-      call util_flush(6)
-   99 format('node ',i5,': tengy    timer(',i2,') = ',1e15.5)
-c
-      call ga_sync()
-      if (IAm.eq.0) write(6,87)
-   87 format(2x,'node',6x,'ga_nbget',9x,'dgemm',10x,'tengy')
-      call ga_sync()
-      write(6,88) IAm,trp_time(24),trp_time(25),trp_time(26)
-   88 format(i7,3e15.5)
-c
-#endif
-c
-      next=nxtask(-nodes, 1)
-      call ga_sync
-      if (occsdps) then
-         call pstat_off(ps_trpdrv)
-      else
-         call qexit('trpdrv',0)
-      endif
-c     
-   55                   format('node ',i5,': ',a12)
-c
-      end
-

From 621ffa4f2a59d74551251960bbd733e208606faf Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 3 Oct 2024 16:53:37 -0700
Subject: [PATCH 378/407] slurm_init required for version 23.11 and later

---
 src/util/util_wall_remain.c | 9 ++-------
 1 file changed, 2 insertions(+), 7 deletions(-)

diff --git a/src/util/util_wall_remain.c b/src/util/util_wall_remain.c
index ca8f7671ce..3f8512ff0e 100644
--- a/src/util/util_wall_remain.c
+++ b/src/util/util_wall_remain.c
@@ -39,13 +39,8 @@ Integer FATR util_batch_job_time_remaining_(void)
 Integer FATR util_batch_job_time_remaining_(void)
 {
   Integer wallspent=0;
-  uint32_t uval;
-  char *cval;
-  cval = getenv("SLURM_JOBID");
-  if(cval != NULL){
-    sscanf(cval,"%d",&uval);
-    wallspent = (Integer) slurm_get_rem_time(uval);
-  }
+  if (SLURM_VERSION_MAJOR(SLURM_VERSION_NUMBER) >= 23 && SLURM_VERSION_MINOR(SLURM_VERSION_NUMBER) >= 11) slurm_init(NULL);
+  wallspent = (Integer) slurm_get_rem_time(0);
   return ((Integer) wallspent);
 }
 #else

From e4aa9c8c34dd9d4c453b946546be28619111a679 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Fri, 4 Oct 2024 15:34:04 -0700
Subject: [PATCH 379/407] macos-12 fixes

---
 .github/workflows/github_actions.yml | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
index ec9678636f..07aca93b71 100644
--- a/.github/workflows/github_actions.yml
+++ b/.github/workflows/github_actions.yml
@@ -257,7 +257,7 @@ jobs:
             cc: gcc
             use_libxc: 1
             xcode_version: 15.3
-          - os: macos-14
+          - os: macos-15
             experimental: true 
             mpi_impl: openmpi
             armci_network: MPI-TS
@@ -297,7 +297,7 @@ jobs:
             fc: gfortran-10
             cc: gcc-10
             use_libxc: 1
-          - os: macos-14
+          - os: macos-15
             experimental: true 
             mpi_impl: openmpi
             armci_network: MPI-PR
@@ -328,7 +328,7 @@ jobs:
             fc: gfortran-13
             blas: "accelerate"
             blas_size: 4
-          - os: macos-12
+          - os: macos-13
             experimental: true
             mpi_impl: mpich
             armci_network: MPI-PT
@@ -431,7 +431,7 @@ jobs:
             cc: gcc
             blas: "brew_openblas"
             blas_size: 4
-          - os: macos-14
+          - os: macos-15
             experimental: true
             mpi_impl: openmpi
             armci_network: MPI-TS

From 78d4bdd79069d0a90a08cb6fb3674d9f116bdd53 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Fri, 4 Oct 2024 16:01:02 -0700
Subject: [PATCH 380/407] unsetting MALLOC_PERTURB for flang-new-20 because of
 https://github.com/flang-compiler/flang/issues/1456

---
 QA/runtests.mpi.unix | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/QA/runtests.mpi.unix b/QA/runtests.mpi.unix
index cbecbd4759..8d587398ec 100755
--- a/QA/runtests.mpi.unix
+++ b/QA/runtests.mpi.unix
@@ -32,7 +32,7 @@
 export HYDRA_DEBUG=0
 # find memory leaks using  this glibc feature that
 # initialized memory blocks to non-zero values
-if [[ -z "${USE_ASAN}" ]]; then
+if [[ -z "${USE_ASAN}"  ]] && [[ "${FC}" != "flang-new-20"  ]]; then
     export MALLOC_PERTURB_=$(($RANDOM % 255 + 1))
 fi    
 source ./qa_funcs.sh

From d36d2f95e5a09ee232cba0af5c3fb76c42502ef1 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Fri, 4 Oct 2024 17:44:35 -0700
Subject: [PATCH 381/407] added argument to store files in a chache dir

---
 contrib/getfiles.nwchem | 7 ++++++-
 1 file changed, 6 insertions(+), 1 deletion(-)

diff --git a/contrib/getfiles.nwchem b/contrib/getfiles.nwchem
index 172f1a7cf1..1d0e3ac474 100755
--- a/contrib/getfiles.nwchem
+++ b/contrib/getfiles.nwchem
@@ -12,4 +12,9 @@ cd $NWCHEM_TOP/src/libext/scalapack
 COMMIT=782e739f8eb0e7f4d51ad7dd23fc1d03dc99d240
 rm -f scalapack-$COMMIT.zip
 curl -L https://github.com/Reference-ScaLAPACK/scalapack/archive/$COMMIT.zip -o scalapack-$COMMIT.zip
-
+#caching
+if [ ! -z "$1" ]; then
+    rsync -av $NWCHEM_TOP/src/nwpw/nwpwlib/nwpwxc/dftd3.tgz "$1"/.
+    rsync -av $NWCHEM_TOP/src/libext/openblas/OpenBLAS*gz "$1"/.
+    rsync -av $NWCHEM_TOP/src/libext/scalapack/scalapack*zip "$1"/.
+fi

From 7487c285df7537f7614b11c2ea65d0f54d93d698 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Fri, 4 Oct 2024 17:45:18 -0700
Subject: [PATCH 382/407] fetch external tarballs

---
 .github/workflows/github_actions.yml | 5 +++++
 travis/cache_fetch.sh                | 3 +++
 2 files changed, 8 insertions(+)

diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
index 07aca93b71..7dd520ec32 100644
--- a/.github/workflows/github_actions.yml
+++ b/.github/workflows/github_actions.yml
@@ -522,6 +522,11 @@ jobs:
         if: steps.setup-cache.outputs.cache-hit == 'true'
         run: |
           ./travis/cache_fetch.sh
+      - name: get external files
+        if: steps.setup-cache.outputs.cache-hit != 'true'
+        run: |
+          mkdir -p ~/cache
+          NWCHEM_TOP=$(pwd) ./contrib/getfiles.nwchem ~/cache
       - name: compile
         id: compile
         run: |
diff --git a/travis/cache_fetch.sh b/travis/cache_fetch.sh
index f0a9b1932f..178b2707c2 100755
--- a/travis/cache_fetch.sh
+++ b/travis/cache_fetch.sh
@@ -12,3 +12,6 @@ set -v
 	  ls -lart /home/runner/work/nwchem/nwchem/src/libext/mpich/mpich/../../include || true
 	  ls -lart /home/runner/work/nwchem/nwchem/src/libext/include || true
 	  ls -lart /home/runner/work/nwchem/nwchem/src/libext/mpich || true
+	  rsync -av ~/cache/dftd3.tgz src/nwpw/nwpwlib/nwpwxc/. || true
+	  rsync -av ~/cache/OpenBLAS*gz src/libext/openblas/. || true
+          rsync -av ~/cache/scalapack*zip src/libext/scalapack/. || true

From 85f7e35235e73f15d837f5fdfd2b91a8b43be910 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Fri, 4 Oct 2024 21:20:07 -0700
Subject: [PATCH 383/407] install hwloc on homebrew

---
 src/libext/mpich/build_mpich.sh | 8 +++++++-
 travis/build_env.sh             | 2 +-
 2 files changed, 8 insertions(+), 2 deletions(-)

diff --git a/src/libext/mpich/build_mpich.sh b/src/libext/mpich/build_mpich.sh
index 7272798100..125b702c3f 100755
--- a/src/libext/mpich/build_mpich.sh
+++ b/src/libext/mpich/build_mpich.sh
@@ -52,7 +52,13 @@ if [ -x "$(command -v xx-info)" ]; then
     fi
 fi
 echo SHARED_FLAGS is $SHARED_FLAGS
-./configure --prefix=`pwd`/../.. --enable-fortran=all $SHARED_FLAGS  --disable-cxx --enable-romio --disable-cuda --disable-opencl --enable-silent-rules  --enable-fortran=all
+if [ $(uname -s) == "Darwin" ]; then
+    if pkg-config hwloc --exists; then
+	HWLOC_FLAGS=" --with-hwloc=$(pkg-config hwloc  --variable=prefix) "
+    fi
+fi
+echo HWLOC_FLAGS is $HWLOC_FLAGS
+./configure --prefix=`pwd`/../.. --enable-fortran=all $SHARED_FLAGS  --disable-cxx --enable-romio  --enable-silent-rules  --enable-fortran=all $HWLOC_FLAGS
 #./configure --prefix=`pwd`/../.. --enable-fortran=all $SHARED_FLAGS  --disable-cxx --enable-romio --with-pm=gforker --with-device=ch3:nemesis --disable-cuda --disable-opencl --enable-silent-rules  --enable-fortran=all
 if [[ "$?" != "0" ]]; then
     cat config.log
diff --git a/travis/build_env.sh b/travis/build_env.sh
index 52262a9db4..d9af746ff9 100755
--- a/travis/build_env.sh
+++ b/travis/build_env.sh
@@ -49,7 +49,7 @@ fi
 	    else
 		MPI_FORMULA="$MPI_IMPL"
 	    fi
-     HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew reinstall gcc $MPI_FORMULA gsed grep automake autoconf ||true
+     HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew reinstall gcc $MPI_FORMULA gsed grep automake autoconf hwloc ||true
      if [[ "$FC" != "gfortran" ]] && [[ "$FC" == "gfortran*" ]]; then
 	 #install non default gfortran, ie gfortran-9
 	 #get version

From 0a3912ef4e18e4aead3ee91bb0911c0f0318790d Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Fri, 4 Oct 2024 22:03:36 -0700
Subject: [PATCH 384/407] check homebrew mpi installation

---
 travis/build_env.sh | 18 ++++++++++++++----
 1 file changed, 14 insertions(+), 4 deletions(-)

diff --git a/travis/build_env.sh b/travis/build_env.sh
index d9af746ff9..554a4ef095 100755
--- a/travis/build_env.sh
+++ b/travis/build_env.sh
@@ -49,7 +49,8 @@ fi
 	    else
 		MPI_FORMULA="$MPI_IMPL"
 	    fi
-     HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew reinstall gcc $MPI_FORMULA gsed grep automake autoconf hwloc ||true
+	    HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew reinstall gcc hwloc $MPI_FORMULA gsed grep automake autoconf  ||true
+	    HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew unlink $MPI_FORMULA && brew link $MPI_FORMULA ||true
      if [[ "$FC" != "gfortran" ]] && [[ "$FC" == "gfortran*" ]]; then
 	 #install non default gfortran, ie gfortran-9
 	 #get version
@@ -116,11 +117,20 @@ fi
 	 brew reinstall --quiet mpich  && brew unlink mpich && brew link mpich || true
 ##	 brew reinstall --quiet mpich || true
      fi
+     if [ -z "$HOMEBREW_PREFIX" ] ; then
+	 HOMEBREW_PREFIX=/usr/local
+     fi
+     if [[ "$MPI_IMPL" != "build_mpich" ]]; then
+	 #check mpi install
+	 if [[ "$MPI_IMPL" == "mpich" ]]; then
+	     echo 'mpicc -show' $("$HOMEBREW_PREFIX"/opt/mpich/bin/mpif90 -show)
+	 fi
+	 if [[ "$MPI_IMPL" == "openmpi" ]]; then
+	     echo 'mpicc -show' $("$HOMEBREW_PREFIX"/opt/open-mpi/bin/mpif90 -show)
+	 fi
+     fi
      if [[ "$BLAS_ENV" == "brew_openblas" ]]; then
 	 brew install openblas
-	 if [ -z "$HOMEBREW_PREFIX" ] ; then
-	     HOMEBREW_PREFIX=/usr/local
-	 fi
 	 PKG_CONFIG_PATH=$HOMEBREW_PREFIX/opt/openblas/lib/pkgconfig pkg-config --libs openblas
      fi
 #  if [[ "$MPI_IMPL" == "openmpi" ]]; then

From ba9663b3565a885fbae1cb03bb9af2371216d255 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Mon, 7 Oct 2024 13:54:19 -0700
Subject: [PATCH 385/407] 3 digit accuracy for PSPW because of
 https://github.com/nwchemgit/nwchem/issues/970

---
 QA/nwparse.pl | 26 +++++++++++++++++++++++++-
 1 file changed, 25 insertions(+), 1 deletion(-)

diff --git a/QA/nwparse.pl b/QA/nwparse.pl
index 9ef5eefc4e..bf643e964b 100644
--- a/QA/nwparse.pl
+++ b/QA/nwparse.pl
@@ -312,7 +312,7 @@ foreach $filename (@FILES_TO_PARSE) {
 	}
         if (! $sgroup) {
 	if (/Total/ && /energy/) {
-	 if (/SCF/ || /DFT/ || /CCSD/ || /MP2/ || /MCSCF/ || /RIMP2/ || /RISCF/ || /BAND/ || /PAW/ || /PSPW/ || /WFN1/ || /xTB/ ) {
+	 if (/SCF/ || /DFT/ || /CCSD/ || /MP2/ || /MCSCF/ || /RIMP2/ || /RISCF/ || /BAND/ || /PAW/ || /WFN1/ || /xTB/ ) {
 		if ($debug) {print "\ndebug: $_";}
 		@line_tokens = split(' ');
 		$num_line_tokens = @line_tokens;
@@ -335,6 +335,30 @@ foreach $filename (@FILES_TO_PARSE) {
 	}
 	}
         if (! $sgroup) {
+	if (/Total/ && /energy/) {
+	 if ( /PSPW/  ) {
+		if ($debug) {print "\ndebug: $_";}
+		@line_tokens = split(' ');
+		$num_line_tokens = @line_tokens;
+		if ($debug) {
+		    print "debug:line_tokens: @line_tokens \n";
+		    print "debug:number     : $num_line_tokens \n";
+		}
+		for($itok = 0;$itok < ($num_line_tokens-1); $itok++){
+		    if (! $quiet) {
+			printf "%s ", @line_tokens[$itok];
+		    }
+		    printf FILE_OUTPUT "%s ", @line_tokens[$itok];
+		}
+#                                                    *** Assumes $itok was incremented above
+		if (! $quiet) {
+		    printf "%.5f\n", set_to_digits(@line_tokens[$itok],4);
+		}
+		printf FILE_OUTPUT "%.5f\n", set_to_digits(@line_tokens[$itok],4);
+	    }
+	}
+	}
+        if (! $sgroup) {
 	if (/total/ && /energy/) {
 	    if ( /MBPT/ || /LCCD/ || /CCD/ || /LCCSD/ || /CCSD/ || /CCSDT/ || /CCSDTQ/ || /QCISD/ || /CISD/ || /CISDT/ || /CISDTQ/ ) {
 		if ($debug) {print "\ndebug: $_";}

From 7b119c4e9b4ba6f7c449aa10eb74c6b72627bc1c Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Mon, 7 Oct 2024 15:32:17 -0700
Subject: [PATCH 386/407] yet another fix for homebrew mpi install

---
 travis/build_env.sh | 28 ++++++++++++++--------------
 1 file changed, 14 insertions(+), 14 deletions(-)

diff --git a/travis/build_env.sh b/travis/build_env.sh
index 554a4ef095..2cf23aacda 100755
--- a/travis/build_env.sh
+++ b/travis/build_env.sh
@@ -44,13 +44,13 @@ fi
 	    fi
 #  HOMEBREW_NO_AUTO_UPDATE=1 brew cask uninstall oclint || true  
 	    #  HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew install gcc "$MPI_IMPL" openblas python3 ||true
-	    if [[ "$MPI_IMPL" == "build_mpich" ]]; then
-		MPI_FORMULA=" "
-	    else
-		MPI_FORMULA="$MPI_IMPL"
+	    HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew reinstall gcc hwloc  gsed grep automake autoconf  ||true
+	    if [[ "$MPI_IMPL" != "build_mpich" ]]; then
+		HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew unlink -q open-mpi ||true
+		HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew unlink -q mpich ||true
+		HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew reinstall  $MPI_IMPL  ||true
+#		HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew link --overwrite $MPI_IMPL ||true
 	    fi
-	    HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew reinstall gcc hwloc $MPI_FORMULA gsed grep automake autoconf  ||true
-	    HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew unlink $MPI_FORMULA && brew link $MPI_FORMULA ||true
      if [[ "$FC" != "gfortran" ]] && [[ "$FC" == "gfortran*" ]]; then
 	 #install non default gfortran, ie gfortran-9
 	 #get version
@@ -109,14 +109,14 @@ fi
 	"$FC" -V
 	icc -V
      fi
-     if [[ "$MPI_IMPL" == "mpich" ]]; then
-	 #         brew install mpich && brew upgrade mpich && brew unlink openmpi && brew unlink mpich && brew link --overwrite  mpich ||true
-	 brew update || true
-	 brew list open-mpi >&  /dev/null ; myexit=$?
-	 if [[ $myexit == 0 ]]; then brew unlink open-mpi || true ; fi
-	 brew reinstall --quiet mpich  && brew unlink mpich && brew link mpich || true
-##	 brew reinstall --quiet mpich || true
-     fi
+#     if [[ "$MPI_IMPL" == "mpich" ]]; then
+#	 #         brew install mpich && brew upgrade mpich && brew unlink openmpi && brew unlink mpich && brew link --overwrite  mpich ||true
+#	 brew update || true
+#	 brew list open-mpi >&  /dev/null ; myexit=$?
+#	 if [[ $myexit == 0 ]]; then brew unlink open-mpi || true ; fi
+#	 brew reinstall --quiet mpich  && brew unlink mpich && brew link mpich || true
+###	 brew reinstall --quiet mpich || true
+#     fi
      if [ -z "$HOMEBREW_PREFIX" ] ; then
 	 HOMEBREW_PREFIX=/usr/local
      fi

From aa070fe7b33b05c6c120b7f49df9e3d3a9a139d2 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Mon, 7 Oct 2024 17:36:35 -0700
Subject: [PATCH 387/407] keep brew quiet

---
 travis/build_env.sh | 6 ++++--
 1 file changed, 4 insertions(+), 2 deletions(-)

diff --git a/travis/build_env.sh b/travis/build_env.sh
index 2cf23aacda..596905dd20 100755
--- a/travis/build_env.sh
+++ b/travis/build_env.sh
@@ -46,8 +46,10 @@ fi
 	    #  HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew install gcc "$MPI_IMPL" openblas python3 ||true
 	    HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew reinstall gcc hwloc  gsed grep automake autoconf  ||true
 	    if [[ "$MPI_IMPL" != "build_mpich" ]]; then
-		HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew unlink -q open-mpi ||true
-		HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew unlink -q mpich ||true
+		brew list open-mpi >&  /dev/null ; myexit=$?
+		if [[ $myexit == 0 ]]; then HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew unlink -q open-mpi ||true ; fi
+                brew list mpich >&  /dev/null ; myexit=$?
+		if [[ $myexit == 0 ]]; then HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew unlink -q mpich ||true ; fi
 		HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew reinstall  $MPI_IMPL  ||true
 #		HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew link --overwrite $MPI_IMPL ||true
 	    fi

From 200b721373997a6eba92db0b249e07200ab5f420 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Edoardo=20Apr=C3=A0?= <edoardo.apra@gmail.com>
Date: Mon, 7 Oct 2024 22:16:03 -0700
Subject: [PATCH 388/407] MPI-TS for MacOS

---
 .github/workflows/github_actions.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
index 7dd520ec32..cbc992a5b6 100644
--- a/.github/workflows/github_actions.yml
+++ b/.github/workflows/github_actions.yml
@@ -331,7 +331,7 @@ jobs:
           - os: macos-13
             experimental: true
             mpi_impl: mpich
-            armci_network: MPI-PT
+            armci_network: MPI-TS
             nwchem_modules: "nwdft solvation driver"
             fc: ifort
             xcode_version: 15.4

From 3670d86cce198b72e205a17eb38988760f4d10b7 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 8 Oct 2024 14:11:55 -0700
Subject: [PATCH 389/407] use ifort & gcc-11

---
 .github/workflows/github_actions.yml | 1 +
 travis/nwchem.bashrc                 | 4 ++--
 2 files changed, 3 insertions(+), 2 deletions(-)

diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
index cbc992a5b6..d72e78dbe0 100644
--- a/.github/workflows/github_actions.yml
+++ b/.github/workflows/github_actions.yml
@@ -334,6 +334,7 @@ jobs:
             armci_network: MPI-TS
             nwchem_modules: "nwdft solvation driver"
             fc: ifort
+            cc: gcc-11
             xcode_version: 15.4
           - os: ubuntu-20.04
             experimental: true
diff --git a/travis/nwchem.bashrc b/travis/nwchem.bashrc
index 762276fe34..d52f9e32ae 100644
--- a/travis/nwchem.bashrc
+++ b/travis/nwchem.bashrc
@@ -70,8 +70,8 @@ if [[ "$FC" == "ifort" ]] || [[ "$FC" == "ifx" ]] ; then
 #force icc on macos to cross-compile x86 on arm64
 # icx not available on macos
     if [[ "$os" == "Darwin" ]]; then
-	CC=icc
-	CXX=icc
+#	CC=icc
+#	CXX=icc
 # Intel MPI not available on macos       
 #       export BUILD_MPICH=1
        unset BUILD_PLUMED

From 92cd47cdc7e8bb86ed9db0e01915859c619c5bde Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 8 Oct 2024 15:50:56 -0700
Subject: [PATCH 390/407] handle gcc versions with brew

---
 travis/build_env.sh  | 23 ++++++++++++++++++-----
 travis/nwchem.bashrc | 12 ++++++++++++
 2 files changed, 30 insertions(+), 5 deletions(-)

diff --git a/travis/build_env.sh b/travis/build_env.sh
index 596905dd20..30fb51220d 100755
--- a/travis/build_env.sh
+++ b/travis/build_env.sh
@@ -53,19 +53,32 @@ fi
 		HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew reinstall  $MPI_IMPL  ||true
 #		HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew link --overwrite $MPI_IMPL ||true
 	    fi
+     if [ -z "$HOMEBREW_CELLAR" ] ; then
+	 HOMEBREW_CELLAR=/usr/local/Cellar
+     fi
      if [[ "$FC" != "gfortran" ]] && [[ "$FC" == "gfortran*" ]]; then
 	 #install non default gfortran, ie gfortran-9
 	 #get version
 	 mygccver=$(echo "$FC"|cut -d - -f 2)
 	 echo mygccver is "$mygccver"
 	 HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew reinstall gcc@"$mygccver" || true
+	 export PATH=$HOMEBREW_CELLAR/../opt/gcc@"$mygccver"/bin:$PATH
+	 echo gfortran is $(gfortran -v)
+	 echo gfortran-"$mygccver" is $(gfortran-"$mygccver" -v)
+     fi
+     if [[ "$CC" != gcc ]] && [[ "$CC" == gcc* ]]; then
+	 #install non default gfortran, ie gcc-9
+	 #get version
+	 mygccver=$(echo "$CC"|cut -d - -f 2)
+	 echo mygccver is "$mygccver"
+	 HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew reinstall gcc@"$mygccver" || true
+	 export PATH=$HOMEBREW_CELLAR/../opt/gcc@"$mygccver"/bin:$PATH
+	 echo gcc is $(gcc -v)
+	 echo gcc-"$mygccver" is $(gcc-"$mygccver" -v)
      fi
      #hack to fix Github actions mpif90
      gccver=`brew list --versions gcc| head -1 |cut -c 5-`
      echo brew gccver is $gccver
-     if [ -z "$HOMEBREW_CELLAR" ] ; then
-	 HOMEBREW_CELLAR=/usr/local/Cellar
-     fi
      ln -sf $HOMEBREW_CELLAR/gcc/$gccver/bin/gfortran-* $HOMEBREW_CELLAR/gcc/$gccver/bin/gfortran || true
      ln -sf $HOMEBREW_CELLAR/gcc/$gccver/bin/gfortran-* /usr/local/bin/gfortran || true
      #	 ln -sf /usr/local/bin/$FC /usr/local/bin/gfortran
@@ -125,10 +138,10 @@ fi
      if [[ "$MPI_IMPL" != "build_mpich" ]]; then
 	 #check mpi install
 	 if [[ "$MPI_IMPL" == "mpich" ]]; then
-	     echo 'mpicc -show' $("$HOMEBREW_PREFIX"/opt/mpich/bin/mpif90 -show)
+	     echo 'mpi90 -show' $("$HOMEBREW_PREFIX"/opt/mpich/bin/mpif90 -show)
 	 fi
 	 if [[ "$MPI_IMPL" == "openmpi" ]]; then
-	     echo 'mpicc -show' $("$HOMEBREW_PREFIX"/opt/open-mpi/bin/mpif90 -show)
+	     echo 'mpif90 -show' $("$HOMEBREW_PREFIX"/opt/open-mpi/bin/mpif90 -show)
 	 fi
      fi
      if [[ "$BLAS_ENV" == "brew_openblas" ]]; then
diff --git a/travis/nwchem.bashrc b/travis/nwchem.bashrc
index d52f9e32ae..90f8046052 100644
--- a/travis/nwchem.bashrc
+++ b/travis/nwchem.bashrc
@@ -70,6 +70,18 @@ if [[ "$FC" == "ifort" ]] || [[ "$FC" == "ifx" ]] ; then
 #force icc on macos to cross-compile x86 on arm64
 # icx not available on macos
     if [[ "$os" == "Darwin" ]]; then
+     if [[ "$FC" != "gfortran" ]] && [[ "$FC" == "gfortran*" ]]; then
+	 mygccver=$(echo "$FC"|cut -d - -f 2)
+	 export PATH=$HOMEBREW_CELLAR/../opt/gcc@"$mygccver"/bin:$PATH
+	 echo gfortran is $(gfortran -v)
+	 echo gfortran-"$mygccver" is $(gfortran-"$mygccver" -v)
+     fi
+     if [[ "$CC" != gcc ]] && [[ "$CC" == gcc* ]]; then
+	 mygccver=$(echo "$CC"|cut -d - -f 2)
+	 export PATH=$HOMEBREW_CELLAR/../opt/gcc@"$mygccver"/bin:$PATH
+	 echo gcc is $(gcc -v)
+	 echo gcc-"$mygccver" is $(gcc-"$mygccver" -v)
+     fi
 #	CC=icc
 #	CXX=icc
 # Intel MPI not available on macos       

From 6e023c2706599836da1d569a1d507fa323c1cf7c Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Tue, 8 Oct 2024 17:10:46 -0700
Subject: [PATCH 391/407] removed ifort MacOS step

---
 .github/workflows/github_actions.yml | 8 --------
 1 file changed, 8 deletions(-)

diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
index d72e78dbe0..73e021c399 100644
--- a/.github/workflows/github_actions.yml
+++ b/.github/workflows/github_actions.yml
@@ -328,14 +328,6 @@ jobs:
             fc: gfortran-13
             blas: "accelerate"
             blas_size: 4
-          - os: macos-13
-            experimental: true
-            mpi_impl: mpich
-            armci_network: MPI-TS
-            nwchem_modules: "nwdft solvation driver"
-            fc: ifort
-            cc: gcc-11
-            xcode_version: 15.4
           - os: ubuntu-20.04
             experimental: true
             mpi_impl: mpich

From d18f3c8fcd0c058b739325c31dec2f6a1f6a97b7 Mon Sep 17 00:00:00 2001
From: Jeff Hammond <jeff.science@gmail.com>
Date: Fri, 6 Oct 2023 17:29:32 +0300
Subject: [PATCH 392/407] move makefile include to the top so we can use its
 vars

---
 src/tce/ccsd/GNUmakefile | 14 +++++++++++++-
 1 file changed, 13 insertions(+), 1 deletion(-)

diff --git a/src/tce/ccsd/GNUmakefile b/src/tce/ccsd/GNUmakefile
index 6dad7050c3..12afc29042 100644
--- a/src/tce/ccsd/GNUmakefile
+++ b/src/tce/ccsd/GNUmakefile
@@ -1,5 +1,7 @@
 #$Id$
 
+include ../../config/makefile.h
+
 OBJ_OPTIMIZE = ccsd_e.o ccsd_t1.o ccsd_t2.o cc2_t1.o cc2_t2.o \
                ccsd_1prdm.o ccsd_1prdm_hh.o ccsd_1prdm_hp.o \
                ccsd_1prdm_ph.o ccsd_1prdm_pp.o \
@@ -21,6 +23,17 @@ LIB_DEFINES = -DDEBUG_PRINT
 # This replaces 3*TCE_SORT4+DGEMM with 6D loops (ccsd_kernels.F).
 #LIB_DEFINES += -DUSE_LOOPS_NOT_DGEMM
 
+# replace this with something better later
+ifdef USE_OPENACC_TRPDRV
+  FOPTIONS += -DUSE_TCE_CUBLAS
+  ifeq ($(_FC),pgf90)
+      FOPTIONS += -Mextend -acc -cuda -cudalib=cublas
+  endif
+  ifeq ($(_FC),gfortran)
+      FOPTIONS += -ffree-form -fopenacc -lcublas
+  endif
+endif
+
 #
 # Possible #defines
 #
@@ -32,6 +45,5 @@ LIB_DEFINES = -DDEBUG_PRINT
 
 HEADERS = 
 
-include ../../config/makefile.h
 include ../../config/makelib.h
 

From 00eed8c6fd6e88e2146e2a465fa92c5894330b1e Mon Sep 17 00:00:00 2001
From: Jeff Hammond <jeff.science@gmail.com>
Date: Tue, 10 Oct 2023 09:40:44 +0300
Subject: [PATCH 393/407] still debugging

---
 src/nwchem.nw            |  37 ++--
 src/tce/ccsd/ccsd_t2.F   |   5 +
 src/tce/ccsd/ccsd_t2_8.F | 365 +++++++++++++++++++++++++++++++--------
 3 files changed, 320 insertions(+), 87 deletions(-)

diff --git a/src/nwchem.nw b/src/nwchem.nw
index 77b2b04ee9..9e338432fd 100644
--- a/src/nwchem.nw
+++ b/src/nwchem.nw
@@ -1,28 +1,39 @@
-#
-# $Id$
-#
-
-title "Water geometry optimization in cc-pvdz basis set"
+echo
 
 start h2o
 
-geometry autosym
+memory global 4000 mb heap 100 mb stack 4000 mb
+
+geometry autosym noprint
   O    0.0    0.0    -0.02
   H   -0.74   0.0    -0.76
   H    0.74   0.0    -0.76
 end
 
-basis
-  H library cc-pvdz
-  O library cc-pvdz
+basis noprint
+  * library cc-pvdz
 end
 
-driver
-  clear
+scf
+  thresh 1e-10
+  print none
 end
 
-scf; print low; end
+tce
+  ccsd
+  thresh 1e-12
+  io ga
+  2eorb
+  tilesize 40
+  attilesize 40
+  2emet 13
+end
 
-task scf optimize
+set tce:nts F
+set tce:ccsd_t2_8_alg 8
 
+task tce energy
 
+set tce:nts T
+
+task tce energy
diff --git a/src/tce/ccsd/ccsd_t2.F b/src/tce/ccsd/ccsd_t2.F
index 774b614377..e2c6b0ea5a 100644
--- a/src/tce/ccsd/ccsd_t2.F
+++ b/src/tce/ccsd/ccsd_t2.F
@@ -324,6 +324,11 @@ c
       else if (ccsd_t2_8_alg.eq.7) then
         CALL ccsd_t2_8_dgemm_driver(d_t2,k_t2_offset,d_v2,k_v2_offset,
      1                              d_i0,k_i0_offset,maxh,maxp)
+#endif
+#ifdef USE_TCE_CUBLAS
+      else if (ccsd_t2_8_alg.eq.8) then
+        CALL ccsd_t2_8_cublas(d_t2,k_t2_offset,d_v2,k_v2_offset,
+     1                        d_i0,k_i0_offset,maxh,maxp)
 #endif
       else
         CALL errquit('ccsd_t2_8_alg',ccsd_t2_8_alg,INPUT_ERR)
diff --git a/src/tce/ccsd/ccsd_t2_8.F b/src/tce/ccsd/ccsd_t2_8.F
index fbbb18ad38..4fb89eea49 100644
--- a/src/tce/ccsd/ccsd_t2_8.F
+++ b/src/tce/ccsd/ccsd_t2_8.F
@@ -1,8 +1,8 @@
       SUBROUTINE ccsd_t2_8(d_a,k_a_offset,d_b,k_b_offset,d_c,k_c_offset)
-C     $Id: ccsd_t2.F 27404 2015-08-24 14:20:43Z jhammond $
-C     This is a Fortran77 program generated by Tensor Contraction Engine v.1.0
-C     Copyright (c) Battelle & Pacific Northwest National Laboratory (2002)
-C     i0 ( p3 p4 h1 h2 )_vt + = 1/2 * Sum ( p5 p6 ) * t ( p5 p6 h1 h2 )_t * v ( p3 p4 p5 p6 )_v
+!     $Id: ccsd_t2.F 27404 2015-08-24 14:20:43Z jhammond $
+!     This is a Fortran77 program generated by Tensor Contraction Engine v.1.0
+!     Copyright (c) Battelle & Pacific Northwest National Laboratory (2002)
+!     i0 ( p3 p4 h1 h2 )_vt + = 1/2 * Sum ( p5 p6 ) * t ( p5 p6 h1 h2 )_t * v ( p3 p4 p5 p6 )_v
       IMPLICIT NONE
 #include "global.fh"
 #include "mafdecls.fh"
@@ -177,10 +177,10 @@ C     i0 ( p3 p4 h1 h2 )_vt + = 1/2 * Sum ( p5 p6 ) * t ( p5 p6 h1 h2 )_t * v (
      &                          d_b,k_b_offset,
      &                          d_c,k_c_offset,
      &                          maxh,maxp)
-C     $Id: ccsd_t2.F 27404 2015-08-24 14:20:43Z jhammond $
-C     This is a Fortran77 program generated by Tensor Contraction Engine v.1.0
-C     Copyright (c) Battelle & Pacific Northwest National Laboratory (2002)
-C     i0 ( p3 p4 h1 h2 )_vt + = 1/2 * Sum ( p5 p6 ) * t ( p5 p6 h1 h2 )_t * v ( p3 p4 p5 p6 )_v
+!     $Id: ccsd_t2.F 27404 2015-08-24 14:20:43Z jhammond $
+!     This is a Fortran77 program generated by Tensor Contraction Engine v.1.0
+!     Copyright (c) Battelle & Pacific Northwest National Laboratory (2002)
+!     i0 ( p3 p4 h1 h2 )_vt + = 1/2 * Sum ( p5 p6 ) * t ( p5 p6 h1 h2 )_t * v ( p3 p4 p5 p6 )_v
       IMPLICIT NONE
 #include "global.fh"
 #include "mafdecls.fh"
@@ -189,7 +189,7 @@ C     i0 ( p3 p4 h1 h2 )_vt + = 1/2 * Sum ( p5 p6 ) * t ( p5 p6 h1 h2 )_t * v (
 #include "tce.fh"
       INTEGER d_a,d_b,d_c
       INTEGER k_a_offset,k_b_offset,k_c_offset
-      INTEGER maxh,maxp,dimhhpp,dimpppp,dimtemp
+      INTEGER maxh,maxp,dimhhpp,dimpppp
       INTEGER next,nprocs,count
       INTEGER p5b,p6b,p3b,p4b,h1b,h2b
       INTEGER p5b_1,p6b_1,h1b_1,h2b_1
@@ -215,7 +215,6 @@ C     i0 ( p3 p4 h1 h2 )_vt + = 1/2 * Sum ( p5 p6 ) * t ( p5 p6 h1 h2 )_t * v (
 
       dimhhpp = maxh*maxh*maxp*maxp
       dimpppp = maxp*maxp*maxp*maxp
-      dimtemp = max(dimpppp,dimhhpp)
 
       e_a=0
       e_b=0
@@ -399,10 +398,10 @@ C     i0 ( p3 p4 h1 h2 )_vt + = 1/2 * Sum ( p5 p6 ) * t ( p5 p6 h1 h2 )_t * v (
 
       SUBROUTINE ccsd_t2_8_spiral(d_a,k_a_offset,d_b,k_b_offset,
      1                            d_c,k_c_offset)
-C     $Id: ccsd_t2.F 27404 2015-08-24 14:20:43Z jhammond $
-C     This is a Fortran77 program generated by Tensor Contraction Engine v.1.0
-C     Copyright (c) Battelle & Pacific Northwest National Laboratory (2002)
-C     i0 ( p3 p4 h1 h2 )_vt + = 1/2 * Sum ( p5 p6 ) * t ( p5 p6 h1 h2 )_t * v ( p3 p4 p5 p6 )_v
+!     $Id: ccsd_t2.F 27404 2015-08-24 14:20:43Z jhammond $
+!     This is a Fortran77 program generated by Tensor Contraction Engine v.1.0
+!     Copyright (c) Battelle & Pacific Northwest National Laboratory (2002)
+!     i0 ( p3 p4 h1 h2 )_vt + = 1/2 * Sum ( p5 p6 ) * t ( p5 p6 h1 h2 )_t * v ( p3 p4 p5 p6 )_v
       IMPLICIT NONE
 #include "global.fh"
 #include "mafdecls.fh"
@@ -428,16 +427,16 @@ C     i0 ( p3 p4 h1 h2 )_vt + = 1/2 * Sum ( p5 p6 ) * t ( p5 p6 h1 h2 )_t * v (
       integer nbh
       double precision alpha
       external NXTASK
-c
-c      print*,'entering ccsd_t2_8_spiral (energy)'
-c
+!
+!      print*,'entering ccsd_t2_8_spiral (energy)'
+!
       nprocs = ga_nnodes()
       count = 0
       next = nxtask(nprocs, 1)
-c
+!
       if (.not.ma_push_get(mt_dbl,tile_dim**4,'c',l_c,k_c))
      1     call errquit('ccsd_t2_8',9,MA_ERR)
-c
+!
       do p3b = noab+1,noab+nvab
        dim3=int_mb(k_range+p3b-1)
        spn3=int_mb(k_spin +p3b-1)
@@ -446,11 +445,11 @@ c
         dim4=int_mb(k_range+p4b-1)
         spn4=int_mb(k_spin +p4b-1)
         sym4=int_mb(k_sym  +p4b-1)
-c
+!
         dim34 = dim3 * dim4
         spn34 = spn3 + spn4
         sym34 = ieor(sym3,sym4)
-c
+!
         do p5b = noab+1,noab+nvab
          dim5=int_mb(k_range+p5b-1)
          spn5=int_mb(k_spin +p5b-1)
@@ -459,26 +458,26 @@ c
           dim6=int_mb(k_range+p6b-1)
           spn6=int_mb(k_spin +p6b-1)
           sym6=int_mb(k_sym  +p6b-1)
-c
+!
           dim56 = dim5 * dim6
           spn56 = spn5 + spn6
           sym56 = ieor(sym5,sym6)
-c
+!
           dimb  = dim34 * dim56
-c
+!
           if ( (dimb.gt.0) .and. (ieor(sym34,sym56).eq.0)
      1         .and. (spn34.eq.spn56) ) then
-c
+!
           if (next.eq.count) then
-c
+!
            call tce_restricted_4(p3b,p4b,p5b,p6b,
      1                           p3b_2,p4b_2,p5b_2,p6b_2)
-c
+!
            if (.not.ma_push_get(mt_dbl,dimb,'bs',l_bs,k_bs))
      1              call errquit('ccsd_t2_8',4,MA_ERR)
            if (.not.ma_push_get(mt_dbl,dimb,'b',l_b,k_b))
      1              call errquit('ccsd_t2_8',5,MA_ERR)
-c
+!
            if(.not.intorb) then
             call get_hash_block(d_b,dbl_mb(k_b),dimb,
      1           int_mb(k_b_offset),
@@ -492,13 +491,13 @@ c
      3           (noab+nvab) * (p4b_2 - 1 + (noab+nvab) *
      4           (p3b_2 - 1)))),p6b_2,p5b_2,p4b_2,p3b_2)
            end if
-c
+!
            call tce_sort_4(dbl_mb(k_b),dbl_mb(k_bs),
      1          dim3,dim4,dim5,dim6,2,1,4,3,1.0d0)
-c
+!
            if (.not.ma_pop_stack(l_b))
      1              call errquit('ccsd_t2_8',6,MA_ERR)
-c
+!
            do h1b = 1,noab
             dim1=int_mb(k_range+h1b-1)
             spn1=int_mb(k_spin +h1b-1)
@@ -507,48 +506,48 @@ c
              dim2=int_mb(k_range+h2b-1)
              spn2=int_mb(k_spin +h2b-1)
              sym2=int_mb(k_sym  +h2b-1)
-c
+!
              dim12 = dim1 * dim2
              spn12 = spn1 + spn2
              sym12 = ieor(sym1,sym2)
-c
+!
              dima  = dim12 * dim56
-c
+!
              if (dima.gt.0) then
-c
+!
               call tce_restricted_4(p5b,p6b,h1b,h2b,
      1                              p5b_1,p6b_1,h1b_1,h2b_1)
-c
+!
               if (spn34.eq.spn12) then
                if (spn56.eq.spn12) then
                 if ((.not.restricted).or.((spn34+spn12).ne.8)) then
                  if (ieor(sym34,sym12).eq.0) then
                   if (ieor(sym56,sym12).eq.0) then
-c
+!
                    dimc  = dim12 * dim34
-c
+!
                    if (.not.ma_push_get(mt_dbl,dimc,'cs',l_cs,k_cs))
      1                 call errquit('ccsd_t2_8',0,MA_ERR)
-c
+!
                    call dfill(dimc,0.0d0,dbl_mb(k_cs),1)
-c
+!
                    if (.not.ma_push_get(mt_dbl,dima,'as',l_as,k_as))
      1                 call errquit('ccsd_t2_8',1,MA_ERR)
                    if (.not.ma_push_get(mt_dbl,dima,'a',l_a,k_a))
      1                 call errquit('ccsd_t2_8',2,MA_ERR)
-c
+!
                    call get_hash_block(d_a,dbl_mb(k_a),dima,
      1                  int_mb(k_a_offset),
      2                  (h2b_1 - 1 + noab * (h1b_1 - 1 + noab *
      3                  (p6b_1 - noab - 1 + nvab *
      4                  (p5b_1 - noab - 1)))))
-c
+!
                    call tce_sort_4(dbl_mb(k_a),dbl_mb(k_as),
      1                  dim5,dim6,dim1,dim2,4,3,2,1,1.0d0)
-c
+!
                    if (.not.ma_pop_stack(l_a))
      1                 call errquit('ccsd_t2_8',3,MA_ERR)
-c
+!
                    if (p5b .eq. p6b) then
                     alpha = 1.0d0
                    else
@@ -557,50 +556,50 @@ c
                    call dgemm('T','N',dim12,dim34,dim56,alpha,
      2                  dbl_mb(k_as),dim56,dbl_mb(k_bs),dim56,
      3                  1.0d0,dbl_mb(k_cs),dim12)
-c
+!
                    if (.not.ma_pop_stack(l_as))
      1                 call errquit('ccsd_t2_8',8,MA_ERR)
-c
+!
                    call ga_nbwait(nbh) ! wait until previous put of c is gone before overwriting buffer
-c
+!
                    call tce_sort_4(dbl_mb(k_cs),dbl_mb(k_c),
      1                  dim4,dim3,dim2,dim1,2,1,4,3,0.5d0)
-c
+!
                    call add_hash_block_nb(d_c,dbl_mb(k_c),dimc,
      1                  int_mb(k_c_offset),(h2b-1+noab*(h1b-1+noab*
      2                  (p4b-noab-1+nvab*(p3b-noab-1)))),nbh)
-c
+!
                    if (.not.ma_pop_stack(l_cs))
      1                 call errquit('ccsd_t2_8',11,MA_ERR)
-c
+!
                   end if
                  end if
                 end if
                end if
               end if
-c
+!
              endif ! dima>0
-c
+!
             end do
            end do
-c
+!
            if (.not.ma_pop_stack(l_bs))
      1              call errquit('ccsd_t2_8',7,MA_ERR)
-c
+!
             next = NXTASK(nprocs, 1)
            end if ! next=count
            count = count + 1
-c
+!
           endif ! dimb>0
-c
+!
          end do
         end do
        end do
       end do
-c
+!
       if (.not.ma_pop_stack(l_c))
      1    call errquit('ccsd_t2_8',10,MA_ERR)
-c
+!
       next = NXTASK(-nprocs, 1)
       call ga_sync()
       RETURN
@@ -610,10 +609,10 @@ c
      &                                d_b,k_b_offset,
      &                                d_c,k_c_offset,
      &                                maxh,maxp)
-C     $Id: ccsd_t2.F 27404 2015-08-24 14:20:43Z jhammond $
-C     This is a Fortran77 program generated by Tensor Contraction Engine v.1.0
-C     Copyright (c) Battelle & Pacific Northwest National Laboratory (2002)
-C     i0 ( p3 p4 h1 h2 )_vt + = 1/2 * Sum ( p5 p6 ) * t ( p5 p6 h1 h2 )_t * v ( p3 p4 p5 p6 )_v
+!     $Id: ccsd_t2.F 27404 2015-08-24 14:20:43Z jhammond $
+!     This is a Fortran77 program generated by Tensor Contraction Engine v.1.0
+!     Copyright (c) Battelle & Pacific Northwest National Laboratory (2002)
+!     i0 ( p3 p4 h1 h2 )_vt + = 1/2 * Sum ( p5 p6 ) * t ( p5 p6 h1 h2 )_t * v ( p3 p4 p5 p6 )_v
       IMPLICIT NONE
 #include "global.fh"
 #include "mafdecls.fh"
@@ -766,10 +765,10 @@ C     i0 ( p3 p4 h1 h2 )_vt + = 1/2 * Sum ( p5 p6 ) * t ( p5 p6 h1 h2 )_t * v (
      &                                d_b,k_b_offset,
      &                                d_c,k_c_offset,
      &                                maxh,maxp)
-C     $Id: ccsd_t2.F 27404 2015-08-24 14:20:43Z jhammond $
-C     This is a Fortran77 program generated by Tensor Contraction Engine v.1.0
-C     Copyright (c) Battelle & Pacific Northwest National Laboratory (2002)
-C     i0 ( p3 p4 h1 h2 )_vt + = 1/2 * Sum ( p5 p6 ) * t ( p5 p6 h1 h2 )_t * v ( p3 p4 p5 p6 )_v
+!     $Id: ccsd_t2.F 27404 2015-08-24 14:20:43Z jhammond $
+!     This is a Fortran77 program generated by Tensor Contraction Engine v.1.0
+!     Copyright (c) Battelle & Pacific Northwest National Laboratory (2002)
+!     i0 ( p3 p4 h1 h2 )_vt + = 1/2 * Sum ( p5 p6 ) * t ( p5 p6 h1 h2 )_t * v ( p3 p4 p5 p6 )_v
       IMPLICIT NONE
 #include "global.fh"
 #include "mafdecls.fh"
@@ -1142,10 +1141,10 @@ C     i0 ( p3 p4 h1 h2 )_vt + = 1/2 * Sum ( p5 p6 ) * t ( p5 p6 h1 h2 )_t * v (
      &                                  d_b,k_b_offset,
      &                                  d_c,k_c_offset,
      &                                  maxh,maxp)
-C     $Id: ccsd_t2.F 27404 2015-08-24 14:20:43Z jhammond $
-C     This is a Fortran77 program generated by Tensor Contraction Engine v.1.0
-C     Copyright (c) Battelle & Pacific Northwest National Laboratory (2002)
-C     i0 ( p3 p4 h1 h2 )_vt + = 1/2 * Sum ( p5 p6 ) * t ( p5 p6 h1 h2 )_t * v ( p3 p4 p5 p6 )_v
+!     $Id: ccsd_t2.F 27404 2015-08-24 14:20:43Z jhammond $
+!     This is a Fortran77 program generated by Tensor Contraction Engine v.1.0
+!     Copyright (c) Battelle & Pacific Northwest National Laboratory (2002)
+!     i0 ( p3 p4 h1 h2 )_vt + = 1/2 * Sum ( p5 p6 ) * t ( p5 p6 h1 h2 )_t * v ( p3 p4 p5 p6 )_v
       IMPLICIT NONE
 #include "global.fh"
 #include "mafdecls.fh"
@@ -1323,10 +1322,10 @@ C     i0 ( p3 p4 h1 h2 )_vt + = 1/2 * Sum ( p5 p6 ) * t ( p5 p6 h1 h2 )_t * v (
      &                                  d_b,k_b_offset,
      &                                  d_c,k_c_offset,
      &                                  maxh,maxp)
-C     $Id: ccsd_t2.F 27404 2015-08-24 14:20:43Z jhammond $
-C     This is a Fortran77 program generated by Tensor Contraction Engine v.1.0
-C     Copyright (c) Battelle & Pacific Northwest National Laboratory (2002)
-C     i0 ( p3 p4 h1 h2 )_vt + = 1/2 * Sum ( p5 p6 ) * t ( p5 p6 h1 h2 )_t * v ( p3 p4 p5 p6 )_v
+!     $Id: ccsd_t2.F 27404 2015-08-24 14:20:43Z jhammond $
+!     This is a Fortran77 program generated by Tensor Contraction Engine v.1.0
+!     Copyright (c) Battelle & Pacific Northwest National Laboratory (2002)
+!     i0 ( p3 p4 h1 h2 )_vt + = 1/2 * Sum ( p5 p6 ) * t ( p5 p6 h1 h2 )_t * v ( p3 p4 p5 p6 )_v
       IMPLICIT NONE
 #include "global.fh"
 #include "mafdecls.fh"
@@ -1356,3 +1355,221 @@ C     i0 ( p3 p4 h1 h2 )_vt + = 1/2 * Sum ( p5 p6 ) * t ( p5 p6 h1 h2 )_t * v (
       END
 
 #endif
+
+#ifdef USE_TCE_CUBLAS
+      SUBROUTINE ccsd_t2_8_cublas(d_a,k_a_offset,
+     &                            d_b,k_b_offset,
+     &                            d_c,k_c_offset,
+     &                            maxh,maxp)
+!     i0 ( p3 p4 h1 h2 )_vt + = 1/2 * Sum ( p5 p6 ) * t ( p5 p6 h1 h2 )_t * v ( p3 p4 p5 p6 )_v
+      use iso_fortran_env
+      use cudafor
+      use cublas, only : cublasHandle, CUBLAS_OP_N, cublascreate,
+     &                   cublassetstream, cublasdestroy, cublasDgemm_v2
+      IMPLICIT NONE
+#include "global.fh"
+#include "mafdecls.fh"
+#include "sym.fh"
+#include "errquit.fh"
+#include "tce.fh"
+      INTEGER d_a,d_b,d_c
+      INTEGER k_a_offset,k_b_offset,k_c_offset
+      INTEGER maxh,maxp,dimhhpp,dimpppp
+      INTEGER next,nprocs,count
+      INTEGER p5b,p6b,p3b,p4b,h1b,h2b
+      INTEGER p5b_1,p6b_1,h1b_1,h2b_1
+      INTEGER p3b_2,p4b_2,p5b_2,p6b_2
+      INTEGER dima,dimb,dimc,dim_common,dima_sort,dimb_sort
+      integer(kind=INT32) :: h21d, p43d, p65d
+      double precision, allocatable, pinned :: f_a(:), f_b(:), f_c(:)
+      double precision, allocatable, pinned :: f_d(:)
+      double precision, allocatable, device :: x_a(:), x_b(:)
+      double precision, allocatable, device :: x_c(:)
+      integer :: e_a
+      double precision alpha
+      integer p5b_in,p6b_in
+      INTEGER NXTASK
+      EXTERNAL NXTASK
+
+      integer :: err
+      integer(kind=cuda_stream_kind) :: stream
+      type(cublasHandle) :: handle
+      integer(INT32), parameter :: cu_op_n = CUBLAS_OP_N
+
+      err = cudaStreamCreate(stream)
+      if (err.ne.0) call errquit('cudaStreamCreate',err,UNKNOWN_ERR)
+      err = cublasCreate(handle)
+      if (err.ne.0) call errquit('cublasCreate',err,UNKNOWN_ERR)
+      err = cublasSetStream(handle, stream)
+      if (err.ne.0) call errquit('cublasSetStream',err,UNKNOWN_ERR)
+
+      nprocs = GA_NNODES()
+      count = 0
+      next = NXTASK(nprocs, 1)
+
+      dimhhpp = maxh*maxh*maxp*maxp
+      dimpppp = maxp*maxp*maxp*maxp
+
+      allocate(f_a(1:dimhhpp), f_b(1:dimpppp),
+     &         f_c(1:dimhhpp), f_d(1:dimhhpp), stat=e_a)
+      if (e_a.ne.0) call errquit("MA Halloc",2*dimhhpp+1*dimpppp,MA_ERR)
+      allocate(x_a(1:dimhhpp), x_b(1:dimpppp),
+     &         x_c(1:dimhhpp), stat=e_a)
+      if (e_a.ne.0) call errquit("MA Galloc",2*dimhhpp+1*dimpppp,MA_ERR)
+
+      DO p3b = noab+1,noab+nvab
+       DO p4b = p3b,noab+nvab
+        DO h1b = 1,noab
+         DO h2b = h1b,noab
+          IF ((.not.restricted).or.
+     &        ( int_mb(k_spin+p3b-1)+int_mb(k_spin+p4b-1)
+     &         +int_mb(k_spin+h1b-1)+int_mb(k_spin+h2b-1).ne.8)) THEN
+           IF (int_mb(k_spin+p3b-1)+int_mb(k_spin+p4b-1) .eq.
+     &         int_mb(k_spin+h1b-1)+int_mb(k_spin+h2b-1)) THEN
+            IF (ieor(int_mb(k_sym+p3b-1),ieor(int_mb(k_sym+p4b-1),
+     &          ieor(int_mb(k_sym+h1b-1),int_mb(k_sym+h2b-1))))
+     &                 .eq. ieor(irrep_v,irrep_t)) THEN
+             IF (next.eq.count) THEN
+              dima_sort = int_mb(k_range+h1b-1)
+     &                  * int_mb(k_range+h2b-1)
+              dimb_sort = int_mb(k_range+p3b-1)
+     &                  * int_mb(k_range+p4b-1)
+              dimc = int_mb(k_range+p3b-1) * int_mb(k_range+p4b-1)
+     &             * int_mb(k_range+h1b-1) * int_mb(k_range+h2b-1)
+              CALL DFILL(dimc,0.0d0,f_c,1)
+              !print*,'cudaMemcpyAsync C (in)'
+              !x_c(1:dimc) = f_c(1:dimc)
+              !err = cudaMemcpyAsync(x_c,f_c,dimc,stream)
+              !if (err.ne.0) then
+              !  call errquit('cudaMemcpyAsync',err,UNKNOWN_ERR)
+              !endif
+              CALL DFILL(dimc,0.0d0,f_d,1)
+              DO p5b_in =ga_nodeid(),ga_nodeid()+nvab-1
+                p5b=mod(p5b_in,nvab)+noab+1
+                DO p6b_in=ga_nodeid(),ga_nodeid()+nvab+noab-p5b
+                 p6b=mod(p6b_in,noab+nvab-p5b+1)+p5b
+                IF (int_mb(k_spin+p5b-1)+int_mb(k_spin+p6b-1) .eq.
+     &              int_mb(k_spin+h1b-1)+int_mb(k_spin+h2b-1)) THEN
+                 IF (ieor(int_mb(k_sym+p5b-1),ieor(int_mb(k_sym+p6b-1),
+     &               ieor(int_mb(k_sym+h1b-1),int_mb(k_sym+h2b-1))))
+     &                      .eq. irrep_t) THEN
+                  CALL TCE_RESTRICTED_4(p5b,p6b,h1b,h2b,
+     &                                  p5b_1,p6b_1,h1b_1,h2b_1)
+                  CALL TCE_RESTRICTED_4(p3b,p4b,p5b,p6b,
+     &                                  p3b_2,p4b_2,p5b_2,p6b_2)
+                  dim_common = int_mb(k_range+p5b-1)
+     &                       * int_mb(k_range+p6b-1)
+                  dima = dim_common * dima_sort
+                  dimb = dim_common * dimb_sort
+                  IF ((dima .gt. 0) .and. (dimb .gt. 0)) THEN
+                   CALL GET_HASH_BLOCK(d_a,f_a,dima,
+     &                  int_mb(k_a_offset),(h2b_1-1+noab*(h1b_1-1+noab*
+     &                  (p6b_1-noab-1+nvab*(p5b_1-noab-1)))))
+                   if(.not.intorb) then
+                    CALL GET_HASH_BLOCK(d_b,f_b,dimb,
+     &                   int_mb(k_b_offset),(p6b_2-1+(noab+nvab)*
+     &                   (p5b_2-1+(noab+nvab)*(p4b_2-1+(noab+nvab)*
+     &                   (p3b_2-1)))))
+                   else
+                    CALL GET_HASH_BLOCK_I(d_b,f_b,dimb,
+     &                   int_mb(k_b_offset),(p6b_2-1+(noab+nvab)*
+     &                   (p5b_2-1+(noab+nvab)*(p4b_2-1+(noab+nvab)*
+     &                   (p3b_2-1)))),p6b_2,p5b_2,p4b_2,p3b_2)
+                   end if
+                   if (p5b .eq. p6b) then
+                    alpha = 1.0d0
+                   else
+                    alpha = 2.0d0
+                   end if
+                   h21d = int_mb(k_range+h1b-1)*int_mb(k_range+h2b-1)
+                   p43d = int_mb(k_range+p3b-1)*int_mb(k_range+p4b-1)
+                   p65d = int_mb(k_range+p5b-1)*int_mb(k_range+p6b-1)
+                   !print*,'cudaMemcpyAsync A'
+                   !x_a(1:dima) = f_a(1:dima)
+                   !err = cudaMemcpyAsync(x_a,f_a,dima,stream)
+                   !if (err.ne.0) then
+                   !  call errquit('cudaMemcpyAsync',err,UNKNOWN_ERR)
+                   !endif
+                   !print*,'cudaMemcpyAsync B'
+                   !x_b(1:dimb) = f_b(1:dimb)
+                   !err = cudaMemcpyAsync(x_b,f_b,dimb,stream)
+                   !if (err.ne.0) then
+                   !  call errquit('cudaMemcpyAsync',err,UNKNOWN_ERR)
+                   !endif
+                   !print*,'cublasDgemm_v2',h21d,p43d,p65d,dima,dimb,dimc
+                   !err = cublasDgemm_v2(handle,cu_op_n,cu_op_n,
+     &             !                     h21d,p43d,p65d,
+     &             !            0.5d0*alpha,x_a(1:dima),h21d,
+     &             !                        x_b(1:dimb),p65d,
+     &             !            1.0d0,      x_c(1:dimc),h21d)
+                   !if (err.ne.0) then
+                   !  call errquit('cublasDgemm_v2',err,UNKNOWN_ERR)
+                   !endif
+                   !err = cudaDeviceSynchronize()
+                   !if (err.ne.0) then
+                   !  call errquit('cudaDeviceSync',err,UNKNOWN_ERR)
+                   !endif
+                   block
+                   integer :: ih21d, ip43d, ip65d
+                   ih21d = int_mb(k_range+h1b-1)*int_mb(k_range+h2b-1)
+                   ip43d = int_mb(k_range+p3b-1)*int_mb(k_range+p4b-1)
+                   ip65d = int_mb(k_range+p5b-1)*int_mb(k_range+p6b-1)
+                   print*,'BLAS DGEMM'
+                   call DGEMM('n','n',ih21d,ip43d,ip65d,
+     &                         0.5d0*alpha,f_a,ih21d,
+     &                                     f_b,ip65d,
+     &                         1.0d0,      f_d,ih21d)
+                   end block
+                   block
+                   use cublas, only : dgemm
+                   print*,'CUBLAS DGEMM'
+                   call DGEMM('n','n',h21d,p43d,p65d,
+     &                         0.5d0*alpha,f_a,h21d,
+     &                                     f_b,p65d,
+     &                         1.0d0,      f_c,h21d)
+                   end block
+                  END IF
+                 END IF
+                END IF
+               END DO
+              END DO
+              !print*,'cudaMemcpyAsync C (out)'
+              !f_c(1:dimc) = x_c(1:dimc)
+              !err = cudaMemcpyAsync(f_c,x_c,dimc,stream)
+              !if (err.ne.0) then
+              !  call errquit('cudaMemcpyAsync',err,UNKNOWN_ERR)
+              !endif
+              !err = cudaDeviceSynchronize()
+              !if (err.ne.0) then
+              !  call errquit('cudaDeviceSync',err,UNKNOWN_ERR)
+              !endif
+              f_c(1:dimc) = f_d(1:dimc)
+              CALL ADD_HASH_BLOCK(d_c,f_c,dimc,
+     &             int_mb(k_c_offset),(h2b-1+noab*(h1b-1+noab*
+     &             (p4b-noab-1+nvab*(p3b-noab-1)))))
+              next = NXTASK(nprocs, 1)
+             END IF
+             count = count + 1
+            END IF
+           END IF
+          END IF
+         END DO
+        END DO
+       END DO
+      END DO
+      next = NXTASK(-nprocs, 1)
+      call GA_SYNC()
+
+      deallocate(f_a,f_b,f_c,f_d,stat=e_a)
+      if (e_a.ne.0) call errquit("MA Hfree",e_a,MA_ERR)
+      deallocate(x_a,x_b,x_c,stat=e_a)
+      if (e_a.ne.0) call errquit("MA Gfree",e_a,MA_ERR)
+      err = cublasDestroy(handle)
+      if (err.ne.0) call errquit('cublasDestroy',err,UNKNOWN_ERR)
+      err = cudaStreamDestroy(stream)
+      if (err.ne.0) call errquit('cudaStreamDestroy',err,UNKNOWN_ERR)
+      END
+
+#endif
+
+

From 3258902f2cdb60247060ce4143ac20b86e71d674 Mon Sep 17 00:00:00 2001
From: Jeff Hammond <jeff.science@gmail.com>
Date: Tue, 10 Oct 2023 10:39:20 +0300
Subject: [PATCH 394/407] so far, so good

---
 src/tce/ccsd/ccsd_t2_8.F | 95 ++++++++++++++++++++++------------------
 1 file changed, 52 insertions(+), 43 deletions(-)

diff --git a/src/tce/ccsd/ccsd_t2_8.F b/src/tce/ccsd/ccsd_t2_8.F
index 4fb89eea49..788c8987d4 100644
--- a/src/tce/ccsd/ccsd_t2_8.F
+++ b/src/tce/ccsd/ccsd_t2_8.F
@@ -1372,22 +1372,22 @@
 #include "sym.fh"
 #include "errquit.fh"
 #include "tce.fh"
-      INTEGER d_a,d_b,d_c
-      INTEGER k_a_offset,k_b_offset,k_c_offset
-      INTEGER maxh,maxp,dimhhpp,dimpppp
+      INTEGER, intent(in) :: d_a,d_b,d_c
+      INTEGER, intent(in) :: k_a_offset,k_b_offset,k_c_offset
+      INTEGER, intent(in) :: maxh,maxp
+      INTEGER :: dimhhpp,dimpppp
       INTEGER next,nprocs,count
       INTEGER p5b,p6b,p3b,p4b,h1b,h2b
       INTEGER p5b_1,p6b_1,h1b_1,h2b_1
       INTEGER p3b_2,p4b_2,p5b_2,p6b_2
-      INTEGER dima,dimb,dimc,dim_common,dima_sort,dimb_sort
-      integer(kind=INT32) :: h21d, p43d, p65d
-      double precision, allocatable, pinned :: f_a(:), f_b(:), f_c(:)
-      double precision, allocatable, pinned :: f_d(:)
-      double precision, allocatable, device :: x_a(:), x_b(:)
-      double precision, allocatable, device :: x_c(:)
-      integer :: e_a
-      double precision alpha
       integer p5b_in,p6b_in
+      INTEGER dima,dimb,dimc,dim_common,dima_sort,dimb_sort
+      !double precision, allocatable, pinned :: f_a(:), f_b(:), f_c(:)
+      !double precision, allocatable, pinned :: f_d(:)
+      double precision, allocatable :: f_a(:), f_b(:), f_c(:), f_d(:)
+      double precision, allocatable, device :: x_a(:), x_b(:), x_c(:)
+      integer :: e_a
+      double precision :: alpha
       INTEGER NXTASK
       EXTERNAL NXTASK
 
@@ -1438,7 +1438,7 @@
      &             * int_mb(k_range+h1b-1) * int_mb(k_range+h2b-1)
               CALL DFILL(dimc,0.0d0,f_c,1)
               !print*,'cudaMemcpyAsync C (in)'
-              !x_c(1:dimc) = f_c(1:dimc)
+              x_c(1:dimc) = 0.0d0 !f_c(1:dimc)
               !err = cudaMemcpyAsync(x_c,f_c,dimc,stream)
               !if (err.ne.0) then
               !  call errquit('cudaMemcpyAsync',err,UNKNOWN_ERR)
@@ -1481,52 +1481,61 @@
                    else
                     alpha = 2.0d0
                    end if
-                   h21d = int_mb(k_range+h1b-1)*int_mb(k_range+h2b-1)
-                   p43d = int_mb(k_range+p3b-1)*int_mb(k_range+p4b-1)
-                   p65d = int_mb(k_range+p5b-1)*int_mb(k_range+p6b-1)
                    !print*,'cudaMemcpyAsync A'
-                   !x_a(1:dima) = f_a(1:dima)
+                   x_a(1:dima) = f_a(1:dima)
                    !err = cudaMemcpyAsync(x_a,f_a,dima,stream)
                    !if (err.ne.0) then
                    !  call errquit('cudaMemcpyAsync',err,UNKNOWN_ERR)
                    !endif
                    !print*,'cudaMemcpyAsync B'
-                   !x_b(1:dimb) = f_b(1:dimb)
+                   x_b(1:dimb) = f_b(1:dimb)
                    !err = cudaMemcpyAsync(x_b,f_b,dimb,stream)
                    !if (err.ne.0) then
                    !  call errquit('cudaMemcpyAsync',err,UNKNOWN_ERR)
                    !endif
-                   !print*,'cublasDgemm_v2',h21d,p43d,p65d,dima,dimb,dimc
-                   !err = cublasDgemm_v2(handle,cu_op_n,cu_op_n,
-     &             !                     h21d,p43d,p65d,
-     &             !            0.5d0*alpha,x_a(1:dima),h21d,
-     &             !                        x_b(1:dimb),p65d,
-     &             !            1.0d0,      x_c(1:dimc),h21d)
-                   !if (err.ne.0) then
-                   !  call errquit('cublasDgemm_v2',err,UNKNOWN_ERR)
-                   !endif
-                   !err = cudaDeviceSynchronize()
-                   !if (err.ne.0) then
-                   !  call errquit('cudaDeviceSync',err,UNKNOWN_ERR)
-                   !endif
                    block
                    integer :: ih21d, ip43d, ip65d
                    ih21d = int_mb(k_range+h1b-1)*int_mb(k_range+h2b-1)
                    ip43d = int_mb(k_range+p3b-1)*int_mb(k_range+p4b-1)
                    ip65d = int_mb(k_range+p5b-1)*int_mb(k_range+p6b-1)
-                   print*,'BLAS DGEMM'
-                   call DGEMM('n','n',ih21d,ip43d,ip65d,
-     &                         0.5d0*alpha,f_a,ih21d,
-     &                                     f_b,ip65d,
-     &                         1.0d0,      f_d,ih21d)
+!                   print*,'BLAS DGEMM'
+!                   call DGEMM('n','n',ih21d,ip43d,ip65d,0.5d0*alpha,
+!     &                        f_a,ih21d,f_b,ip65d,1.0d0,f_d,ih21d)
                    end block
                    block
-                   use cublas, only : dgemm
-                   print*,'CUBLAS DGEMM'
-                   call DGEMM('n','n',h21d,p43d,p65d,
-     &                         0.5d0*alpha,f_a,h21d,
-     &                                     f_b,p65d,
-     &                         1.0d0,      f_c,h21d)
+                   use cublas, only : dgemm, cublasDgemm_v2
+                   integer(kind=INT32) :: h21d, p43d, p65d
+!                   double precision :: aaa, bbb
+                   h21d = int_mb(k_range+h1b-1)*int_mb(k_range+h2b-1)
+                   p43d = int_mb(k_range+p3b-1)*int_mb(k_range+p4b-1)
+                   p65d = int_mb(k_range+p5b-1)*int_mb(k_range+p6b-1)
+!                   aaa = 0.5d0*alpha
+!                   bbb = 1.0d0
+!                   print*,'CUBLAS DGEMM'
+!                   print*,h21d,p43d,p65d,LOC(f_a),LOC(f_b),LOC(f_c),
+!     &                                   LOC(h21d),LOC(p43d),LOC(p65d)
+!     &                                   LOC(aaa),LOC(bbb)
+!                   call DGEMM('n','n',h21d,p43d,p65d,0.5d0*alpha,
+!     &                        f_a,h21d,f_b,p65d,1.0d0,f_c,h21d)
+!                   call DGEMM('n','n',h21d,p43d,p65d,aaa,
+!     &                        f_a,h21d,f_b,p65d,bbb,f_c,h21d)
+                   !x_c(1:dimc) = f_c(1:dimc)
+!                   call DGEMM('n','n',h21d,p43d,p65d,0.5d0*alpha,
+!     &                        x_a,h21d,x_b,p65d,1.0d0,x_c,h21d)
+                   !f_c(1:dimc) = x_c(1:dimc)
+                   !print*,'cublasDgemm_v2',h21d,p43d,p65d,dima,dimb,dimc
+                   err = cublasDgemm_v2(handle,cu_op_n,cu_op_n,
+     &                                  h21d,p43d,p65d,
+     &                         0.5d0*alpha,x_a(1:dima),h21d,
+     &                                     x_b(1:dimb),p65d,
+     &                         1.0d0,      x_c(1:dimc),h21d)
+                   if (err.ne.0) then
+                     call errquit('cublasDgemm_v2',err,UNKNOWN_ERR)
+                   endif
+                   err = cudaDeviceSynchronize()
+                   if (err.ne.0) then
+                     call errquit('cudaDeviceSync',err,UNKNOWN_ERR)
+                   endif
                    end block
                   END IF
                  END IF
@@ -1534,7 +1543,7 @@
                END DO
               END DO
               !print*,'cudaMemcpyAsync C (out)'
-              !f_c(1:dimc) = x_c(1:dimc)
+              f_c(1:dimc) = x_c(1:dimc)
               !err = cudaMemcpyAsync(f_c,x_c,dimc,stream)
               !if (err.ne.0) then
               !  call errquit('cudaMemcpyAsync',err,UNKNOWN_ERR)
@@ -1543,7 +1552,7 @@
               !if (err.ne.0) then
               !  call errquit('cudaDeviceSync',err,UNKNOWN_ERR)
               !endif
-              f_c(1:dimc) = f_d(1:dimc)
+              !f_c(1:dimc) = f_d(1:dimc)
               CALL ADD_HASH_BLOCK(d_c,f_c,dimc,
      &             int_mb(k_c_offset),(h2b-1+noab*(h1b-1+noab*
      &             (p4b-noab-1+nvab*(p3b-noab-1)))))

From 59475ec48c55dbd435762fa14d44a10bd609a546 Mon Sep 17 00:00:00 2001
From: Jeff Hammond <jeff.science@gmail.com>
Date: Tue, 10 Oct 2023 10:40:04 +0300
Subject: [PATCH 395/407] so far, so good

---
 src/tce/ccsd/ccsd_t2_8.F | 22 +++++++++++-----------
 1 file changed, 11 insertions(+), 11 deletions(-)

diff --git a/src/tce/ccsd/ccsd_t2_8.F b/src/tce/ccsd/ccsd_t2_8.F
index 788c8987d4..ff37c73433 100644
--- a/src/tce/ccsd/ccsd_t2_8.F
+++ b/src/tce/ccsd/ccsd_t2_8.F
@@ -1482,17 +1482,17 @@
                     alpha = 2.0d0
                    end if
                    !print*,'cudaMemcpyAsync A'
-                   x_a(1:dima) = f_a(1:dima)
-                   !err = cudaMemcpyAsync(x_a,f_a,dima,stream)
-                   !if (err.ne.0) then
-                   !  call errquit('cudaMemcpyAsync',err,UNKNOWN_ERR)
-                   !endif
-                   !print*,'cudaMemcpyAsync B'
-                   x_b(1:dimb) = f_b(1:dimb)
-                   !err = cudaMemcpyAsync(x_b,f_b,dimb,stream)
-                   !if (err.ne.0) then
-                   !  call errquit('cudaMemcpyAsync',err,UNKNOWN_ERR)
-                   !endif
+                   !x_a(1:dima) = f_a(1:dima)
+                   err = cudaMemcpyAsync(x_a,f_a,dima,stream)
+                   if (err.ne.0) then
+                     call errquit('cudaMemcpyAsync',err,UNKNOWN_ERR)
+                   endif
+                   print*,'cudaMemcpyAsync B'
+                   !x_b(1:dimb) = f_b(1:dimb)
+                   err = cudaMemcpyAsync(x_b,f_b,dimb,stream)
+                   if (err.ne.0) then
+                     call errquit('cudaMemcpyAsync',err,UNKNOWN_ERR)
+                   endif
                    block
                    integer :: ih21d, ip43d, ip65d
                    ih21d = int_mb(k_range+h1b-1)*int_mb(k_range+h2b-1)

From cc742c889b43dccdcfaf497c4256a946a02334e6 Mon Sep 17 00:00:00 2001
From: Jeff Hammond <jeff.science@gmail.com>
Date: Tue, 10 Oct 2023 10:51:52 +0300
Subject: [PATCH 396/407] okay, it works correctly now

---
 src/tce/ccsd/ccsd_t2_8.F | 53 ++++++++++++++++++++--------------------
 1 file changed, 27 insertions(+), 26 deletions(-)

diff --git a/src/tce/ccsd/ccsd_t2_8.F b/src/tce/ccsd/ccsd_t2_8.F
index ff37c73433..0a70e8c19c 100644
--- a/src/tce/ccsd/ccsd_t2_8.F
+++ b/src/tce/ccsd/ccsd_t2_8.F
@@ -1364,8 +1364,8 @@
 !     i0 ( p3 p4 h1 h2 )_vt + = 1/2 * Sum ( p5 p6 ) * t ( p5 p6 h1 h2 )_t * v ( p3 p4 p5 p6 )_v
       use iso_fortran_env
       use cudafor
-      use cublas, only : cublasHandle, CUBLAS_OP_N, cublascreate,
-     &                   cublassetstream, cublasdestroy, cublasDgemm_v2
+      use cublas, only : cublasHandle, cublascreate,
+     &                   cublassetstream, cublasdestroy
       IMPLICIT NONE
 #include "global.fh"
 #include "mafdecls.fh"
@@ -1382,9 +1382,9 @@
       INTEGER p3b_2,p4b_2,p5b_2,p6b_2
       integer p5b_in,p6b_in
       INTEGER dima,dimb,dimc,dim_common,dima_sort,dimb_sort
-      !double precision, allocatable, pinned :: f_a(:), f_b(:), f_c(:)
+      double precision, allocatable, pinned :: f_a(:), f_b(:), f_c(:)
       !double precision, allocatable, pinned :: f_d(:)
-      double precision, allocatable :: f_a(:), f_b(:), f_c(:), f_d(:)
+      !double precision, allocatable :: f_a(:), f_b(:), f_c(:), f_d(:)
       double precision, allocatable, device :: x_a(:), x_b(:), x_c(:)
       integer :: e_a
       double precision :: alpha
@@ -1394,7 +1394,6 @@
       integer :: err
       integer(kind=cuda_stream_kind) :: stream
       type(cublasHandle) :: handle
-      integer(INT32), parameter :: cu_op_n = CUBLAS_OP_N
 
       err = cudaStreamCreate(stream)
       if (err.ne.0) call errquit('cudaStreamCreate',err,UNKNOWN_ERR)
@@ -1411,7 +1410,7 @@
       dimpppp = maxp*maxp*maxp*maxp
 
       allocate(f_a(1:dimhhpp), f_b(1:dimpppp),
-     &         f_c(1:dimhhpp), f_d(1:dimhhpp), stat=e_a)
+     &         f_c(1:dimhhpp), stat=e_a)
       if (e_a.ne.0) call errquit("MA Halloc",2*dimhhpp+1*dimpppp,MA_ERR)
       allocate(x_a(1:dimhhpp), x_b(1:dimpppp),
      &         x_c(1:dimhhpp), stat=e_a)
@@ -1443,7 +1442,7 @@
               !if (err.ne.0) then
               !  call errquit('cudaMemcpyAsync',err,UNKNOWN_ERR)
               !endif
-              CALL DFILL(dimc,0.0d0,f_d,1)
+              !CALL DFILL(dimc,0.0d0,f_d,1)
               DO p5b_in =ga_nodeid(),ga_nodeid()+nvab-1
                 p5b=mod(p5b_in,nvab)+noab+1
                 DO p6b_in=ga_nodeid(),ga_nodeid()+nvab+noab-p5b
@@ -1487,23 +1486,25 @@
                    if (err.ne.0) then
                      call errquit('cudaMemcpyAsync',err,UNKNOWN_ERR)
                    endif
-                   print*,'cudaMemcpyAsync B'
+                   !print*,'cudaMemcpyAsync B'
                    !x_b(1:dimb) = f_b(1:dimb)
                    err = cudaMemcpyAsync(x_b,f_b,dimb,stream)
                    if (err.ne.0) then
                      call errquit('cudaMemcpyAsync',err,UNKNOWN_ERR)
                    endif
-                   block
-                   integer :: ih21d, ip43d, ip65d
-                   ih21d = int_mb(k_range+h1b-1)*int_mb(k_range+h2b-1)
-                   ip43d = int_mb(k_range+p3b-1)*int_mb(k_range+p4b-1)
-                   ip65d = int_mb(k_range+p5b-1)*int_mb(k_range+p6b-1)
+!                   block
+!                   integer :: ih21d, ip43d, ip65d
+!                   ih21d = int_mb(k_range+h1b-1)*int_mb(k_range+h2b-1)
+!                   ip43d = int_mb(k_range+p3b-1)*int_mb(k_range+p4b-1)
+!                   ip65d = int_mb(k_range+p5b-1)*int_mb(k_range+p6b-1)
 !                   print*,'BLAS DGEMM'
 !                   call DGEMM('n','n',ih21d,ip43d,ip65d,0.5d0*alpha,
 !     &                        f_a,ih21d,f_b,ip65d,1.0d0,f_d,ih21d)
-                   end block
+!                   end block
                    block
-                   use cublas, only : dgemm, cublasDgemm_v2
+!                   use cublas, only : dgemm
+                   use cublas, only : cublasDgemm_v2, CUBLAS_OP_N
+                   integer(INT32), parameter :: cu_op_n = CUBLAS_OP_N
                    integer(kind=INT32) :: h21d, p43d, p65d
 !                   double precision :: aaa, bbb
                    h21d = int_mb(k_range+h1b-1)*int_mb(k_range+h2b-1)
@@ -1542,17 +1543,17 @@
                 END IF
                END DO
               END DO
-              !print*,'cudaMemcpyAsync C (out)'
-              f_c(1:dimc) = x_c(1:dimc)
-              !err = cudaMemcpyAsync(f_c,x_c,dimc,stream)
-              !if (err.ne.0) then
-              !  call errquit('cudaMemcpyAsync',err,UNKNOWN_ERR)
-              !endif
-              !err = cudaDeviceSynchronize()
-              !if (err.ne.0) then
-              !  call errquit('cudaDeviceSync',err,UNKNOWN_ERR)
-              !endif
               !f_c(1:dimc) = f_d(1:dimc)
+              !print*,'cudaMemcpyAsync C (out)'
+              !f_c(1:dimc) = x_c(1:dimc)
+              err = cudaMemcpyAsync(f_c,x_c,dimc,stream)
+              if (err.ne.0) then
+                call errquit('cudaMemcpyAsync',err,UNKNOWN_ERR)
+              endif
+              err = cudaDeviceSynchronize()
+              if (err.ne.0) then
+                call errquit('cudaDeviceSync',err,UNKNOWN_ERR)
+              endif
               CALL ADD_HASH_BLOCK(d_c,f_c,dimc,
      &             int_mb(k_c_offset),(h2b-1+noab*(h1b-1+noab*
      &             (p4b-noab-1+nvab*(p3b-noab-1)))))
@@ -1569,7 +1570,7 @@
       next = NXTASK(-nprocs, 1)
       call GA_SYNC()
 
-      deallocate(f_a,f_b,f_c,f_d,stat=e_a)
+      deallocate(f_a,f_b,f_c,stat=e_a)
       if (e_a.ne.0) call errquit("MA Hfree",e_a,MA_ERR)
       deallocate(x_a,x_b,x_c,stat=e_a)
       if (e_a.ne.0) call errquit("MA Gfree",e_a,MA_ERR)

From 8889f36fc959ec710663e3d1ea0f93d9332a1bd0 Mon Sep 17 00:00:00 2001
From: Jeff Hammond <jeff.science@gmail.com>
Date: Tue, 10 Oct 2023 10:56:38 +0300
Subject: [PATCH 397/407] okay, it works correctly now

---
 src/tce/ccsd/ccsd_t2_8.F | 42 ++++++++++++----------------------------
 1 file changed, 12 insertions(+), 30 deletions(-)

diff --git a/src/tce/ccsd/ccsd_t2_8.F b/src/tce/ccsd/ccsd_t2_8.F
index 0a70e8c19c..b6c6957ff9 100644
--- a/src/tce/ccsd/ccsd_t2_8.F
+++ b/src/tce/ccsd/ccsd_t2_8.F
@@ -1383,8 +1383,6 @@
       integer p5b_in,p6b_in
       INTEGER dima,dimb,dimc,dim_common,dima_sort,dimb_sort
       double precision, allocatable, pinned :: f_a(:), f_b(:), f_c(:)
-      !double precision, allocatable, pinned :: f_d(:)
-      !double precision, allocatable :: f_a(:), f_b(:), f_c(:), f_d(:)
       double precision, allocatable, device :: x_a(:), x_b(:), x_c(:)
       integer :: e_a
       double precision :: alpha
@@ -1435,14 +1433,9 @@
      &                  * int_mb(k_range+p4b-1)
               dimc = int_mb(k_range+p3b-1) * int_mb(k_range+p4b-1)
      &             * int_mb(k_range+h1b-1) * int_mb(k_range+h2b-1)
-              CALL DFILL(dimc,0.0d0,f_c,1)
-              !print*,'cudaMemcpyAsync C (in)'
-              x_c(1:dimc) = 0.0d0 !f_c(1:dimc)
-              !err = cudaMemcpyAsync(x_c,f_c,dimc,stream)
-              !if (err.ne.0) then
-              !  call errquit('cudaMemcpyAsync',err,UNKNOWN_ERR)
-              !endif
-              !CALL DFILL(dimc,0.0d0,f_d,1)
+              !CALL DFILL(dimc,0.0d0,f_c,1)
+              !x_c(1:dimc) = 0.0d0 !f_c(1:dimc)
+              x_c = 0.0d0 ! just nuke the whole buffer to be safe
               DO p5b_in =ga_nodeid(),ga_nodeid()+nvab-1
                 p5b=mod(p5b_in,nvab)+noab+1
                 DO p6b_in=ga_nodeid(),ga_nodeid()+nvab+noab-p5b
@@ -1464,6 +1457,12 @@
                    CALL GET_HASH_BLOCK(d_a,f_a,dima,
      &                  int_mb(k_a_offset),(h2b_1-1+noab*(h1b_1-1+noab*
      &                  (p6b_1-noab-1+nvab*(p5b_1-noab-1)))))
+                   !print*,'cudaMemcpyAsync A'
+                   !x_a(1:dima) = f_a(1:dima)
+                   err = cudaMemcpyAsync(x_a,f_a,dima,stream)
+                   if (err.ne.0) then
+                     call errquit('cudaMemcpyAsync',err,UNKNOWN_ERR)
+                   endif
                    if(.not.intorb) then
                     CALL GET_HASH_BLOCK(d_b,f_b,dimb,
      &                   int_mb(k_b_offset),(p6b_2-1+(noab+nvab)*
@@ -1480,12 +1479,6 @@
                    else
                     alpha = 2.0d0
                    end if
-                   !print*,'cudaMemcpyAsync A'
-                   !x_a(1:dima) = f_a(1:dima)
-                   err = cudaMemcpyAsync(x_a,f_a,dima,stream)
-                   if (err.ne.0) then
-                     call errquit('cudaMemcpyAsync',err,UNKNOWN_ERR)
-                   endif
                    !print*,'cudaMemcpyAsync B'
                    !x_b(1:dimb) = f_b(1:dimb)
                    err = cudaMemcpyAsync(x_b,f_b,dimb,stream)
@@ -1499,31 +1492,21 @@
 !                   ip65d = int_mb(k_range+p5b-1)*int_mb(k_range+p6b-1)
 !                   print*,'BLAS DGEMM'
 !                   call DGEMM('n','n',ih21d,ip43d,ip65d,0.5d0*alpha,
-!     &                        f_a,ih21d,f_b,ip65d,1.0d0,f_d,ih21d)
+!     &                        f_a,ih21d,f_b,ip65d,1.0d0,f_c,ih21d)
 !                   end block
                    block
 !                   use cublas, only : dgemm
                    use cublas, only : cublasDgemm_v2, CUBLAS_OP_N
                    integer(INT32), parameter :: cu_op_n = CUBLAS_OP_N
                    integer(kind=INT32) :: h21d, p43d, p65d
-!                   double precision :: aaa, bbb
                    h21d = int_mb(k_range+h1b-1)*int_mb(k_range+h2b-1)
                    p43d = int_mb(k_range+p3b-1)*int_mb(k_range+p4b-1)
                    p65d = int_mb(k_range+p5b-1)*int_mb(k_range+p6b-1)
-!                   aaa = 0.5d0*alpha
-!                   bbb = 1.0d0
 !                   print*,'CUBLAS DGEMM'
-!                   print*,h21d,p43d,p65d,LOC(f_a),LOC(f_b),LOC(f_c),
-!     &                                   LOC(h21d),LOC(p43d),LOC(p65d)
-!     &                                   LOC(aaa),LOC(bbb)
-!                   call DGEMM('n','n',h21d,p43d,p65d,0.5d0*alpha,
-!     &                        f_a,h21d,f_b,p65d,1.0d0,f_c,h21d)
-!                   call DGEMM('n','n',h21d,p43d,p65d,aaa,
-!     &                        f_a,h21d,f_b,p65d,bbb,f_c,h21d)
-                   !x_c(1:dimc) = f_c(1:dimc)
+!                   x_c(1:dimc) = f_c(1:dimc)
 !                   call DGEMM('n','n',h21d,p43d,p65d,0.5d0*alpha,
 !     &                        x_a,h21d,x_b,p65d,1.0d0,x_c,h21d)
-                   !f_c(1:dimc) = x_c(1:dimc)
+!                   f_c(1:dimc) = x_c(1:dimc)
                    !print*,'cublasDgemm_v2',h21d,p43d,p65d,dima,dimb,dimc
                    err = cublasDgemm_v2(handle,cu_op_n,cu_op_n,
      &                                  h21d,p43d,p65d,
@@ -1543,7 +1526,6 @@
                 END IF
                END DO
               END DO
-              !f_c(1:dimc) = f_d(1:dimc)
               !print*,'cudaMemcpyAsync C (out)'
               !f_c(1:dimc) = x_c(1:dimc)
               err = cudaMemcpyAsync(f_c,x_c,dimc,stream)

From 4feff45c6072dbbad1ec2ed5364422c1ccce9178 Mon Sep 17 00:00:00 2001
From: Jeff Hammond <jeff.science@gmail.com>
Date: Tue, 10 Oct 2023 11:40:49 +0300
Subject: [PATCH 398/407] now time for double buffering

---
 src/tce/ccsd/ccsd_t2_8.F | 40 +++++++++++++++++++++++-----------------
 1 file changed, 23 insertions(+), 17 deletions(-)

diff --git a/src/tce/ccsd/ccsd_t2_8.F b/src/tce/ccsd/ccsd_t2_8.F
index b6c6957ff9..a6a4080b4e 100644
--- a/src/tce/ccsd/ccsd_t2_8.F
+++ b/src/tce/ccsd/ccsd_t2_8.F
@@ -205,7 +205,7 @@
       integer :: k_a, l_a, k_b, l_b, k_c, l_c
 #endif
       integer :: e_a,e_b,e_c
-      double precision alpha
+      double precision :: alpha
       integer p5b_in,p6b_in
       INTEGER NXTASK
       EXTERNAL NXTASK
@@ -1364,8 +1364,8 @@
 !     i0 ( p3 p4 h1 h2 )_vt + = 1/2 * Sum ( p5 p6 ) * t ( p5 p6 h1 h2 )_t * v ( p3 p4 p5 p6 )_v
       use iso_fortran_env
       use cudafor
-      use cublas, only : cublasHandle, cublascreate,
-     &                   cublassetstream, cublasdestroy
+      use cublas, only : cublasHandle, cublascreate, cublasdestroy!,
+!     &                   cublassetstream
       IMPLICIT NONE
 #include "global.fh"
 #include "mafdecls.fh"
@@ -1390,15 +1390,15 @@
       EXTERNAL NXTASK
 
       integer :: err
-      integer(kind=cuda_stream_kind) :: stream
+      !integer(kind=cuda_stream_kind) :: stream
       type(cublasHandle) :: handle
 
-      err = cudaStreamCreate(stream)
-      if (err.ne.0) call errquit('cudaStreamCreate',err,UNKNOWN_ERR)
+      !err = cudaStreamCreate(stream)
+      !if (err.ne.0) call errquit('cudaStreamCreate',err,UNKNOWN_ERR)
       err = cublasCreate(handle)
       if (err.ne.0) call errquit('cublasCreate',err,UNKNOWN_ERR)
-      err = cublasSetStream(handle, stream)
-      if (err.ne.0) call errquit('cublasSetStream',err,UNKNOWN_ERR)
+      !err = cublasSetStream(handle, stream)
+      !if (err.ne.0) call errquit('cublasSetStream',err,UNKNOWN_ERR)
 
       nprocs = GA_NNODES()
       count = 0
@@ -1457,9 +1457,15 @@
                    CALL GET_HASH_BLOCK(d_a,f_a,dima,
      &                  int_mb(k_a_offset),(h2b_1-1+noab*(h1b_1-1+noab*
      &                  (p6b_1-noab-1+nvab*(p5b_1-noab-1)))))
+                   ! this is here because we cannot overwrite x_a with a new f_a
+                   ! until the DGEMM is finished.  need to double-buffer...
+                   err = cudaDeviceSynchronize()
+                   if (err.ne.0) then
+                     call errquit('cudaDeviceSync',err,UNKNOWN_ERR)
+                   endif
                    !print*,'cudaMemcpyAsync A'
                    !x_a(1:dima) = f_a(1:dima)
-                   err = cudaMemcpyAsync(x_a,f_a,dima,stream)
+                   err = cudaMemcpyAsync(x_a,f_a,dima)!,stream)
                    if (err.ne.0) then
                      call errquit('cudaMemcpyAsync',err,UNKNOWN_ERR)
                    endif
@@ -1481,7 +1487,7 @@
                    end if
                    !print*,'cudaMemcpyAsync B'
                    !x_b(1:dimb) = f_b(1:dimb)
-                   err = cudaMemcpyAsync(x_b,f_b,dimb,stream)
+                   err = cudaMemcpyAsync(x_b,f_b,dimb)!,stream)
                    if (err.ne.0) then
                      call errquit('cudaMemcpyAsync',err,UNKNOWN_ERR)
                    endif
@@ -1516,10 +1522,10 @@
                    if (err.ne.0) then
                      call errquit('cublasDgemm_v2',err,UNKNOWN_ERR)
                    endif
-                   err = cudaDeviceSynchronize()
-                   if (err.ne.0) then
-                     call errquit('cudaDeviceSync',err,UNKNOWN_ERR)
-                   endif
+                   !err = cudaDeviceSynchronize()
+                   !if (err.ne.0) then
+                   !  call errquit('cudaDeviceSync',err,UNKNOWN_ERR)
+                   !endif
                    end block
                   END IF
                  END IF
@@ -1528,7 +1534,7 @@
               END DO
               !print*,'cudaMemcpyAsync C (out)'
               !f_c(1:dimc) = x_c(1:dimc)
-              err = cudaMemcpyAsync(f_c,x_c,dimc,stream)
+              err = cudaMemcpyAsync(f_c,x_c,dimc)!,stream)
               if (err.ne.0) then
                 call errquit('cudaMemcpyAsync',err,UNKNOWN_ERR)
               endif
@@ -1558,8 +1564,8 @@
       if (e_a.ne.0) call errquit("MA Gfree",e_a,MA_ERR)
       err = cublasDestroy(handle)
       if (err.ne.0) call errquit('cublasDestroy',err,UNKNOWN_ERR)
-      err = cudaStreamDestroy(stream)
-      if (err.ne.0) call errquit('cudaStreamDestroy',err,UNKNOWN_ERR)
+      !err = cudaStreamDestroy(stream)
+      !if (err.ne.0) call errquit('cudaStreamDestroy',err,UNKNOWN_ERR)
       END
 
 #endif

From 5805b069cf377161bd353f9552ea3dcb9328b0c8 Mon Sep 17 00:00:00 2001
From: Jeff Hammond <jeff.science@gmail.com>
Date: Tue, 10 Oct 2023 11:44:52 +0300
Subject: [PATCH 399/407] clean up

---
 src/tce/ccsd/ccsd_t2_8.F | 53 ++++++++++++----------------------------
 1 file changed, 16 insertions(+), 37 deletions(-)

diff --git a/src/tce/ccsd/ccsd_t2_8.F b/src/tce/ccsd/ccsd_t2_8.F
index a6a4080b4e..9097046890 100644
--- a/src/tce/ccsd/ccsd_t2_8.F
+++ b/src/tce/ccsd/ccsd_t2_8.F
@@ -1364,8 +1364,8 @@
 !     i0 ( p3 p4 h1 h2 )_vt + = 1/2 * Sum ( p5 p6 ) * t ( p5 p6 h1 h2 )_t * v ( p3 p4 p5 p6 )_v
       use iso_fortran_env
       use cudafor
-      use cublas, only : cublasHandle, cublascreate, cublasdestroy!,
-!     &                   cublassetstream
+      use cublas, only : cublasHandle, cublascreate, cublasdestroy,
+     &                   cublassetstream
       IMPLICIT NONE
 #include "global.fh"
 #include "mafdecls.fh"
@@ -1390,15 +1390,15 @@
       EXTERNAL NXTASK
 
       integer :: err
-      !integer(kind=cuda_stream_kind) :: stream
+      integer(kind=cuda_stream_kind) :: stream
       type(cublasHandle) :: handle
 
-      !err = cudaStreamCreate(stream)
-      !if (err.ne.0) call errquit('cudaStreamCreate',err,UNKNOWN_ERR)
+      err = cudaStreamCreate(stream)
+      if (err.ne.0) call errquit('cudaStreamCreate',err,UNKNOWN_ERR)
       err = cublasCreate(handle)
       if (err.ne.0) call errquit('cublasCreate',err,UNKNOWN_ERR)
-      !err = cublasSetStream(handle, stream)
-      !if (err.ne.0) call errquit('cublasSetStream',err,UNKNOWN_ERR)
+      err = cublasSetStream(handle, stream)
+      if (err.ne.0) call errquit('cublasSetStream',err,UNKNOWN_ERR)
 
       nprocs = GA_NNODES()
       count = 0
@@ -1457,15 +1457,9 @@
                    CALL GET_HASH_BLOCK(d_a,f_a,dima,
      &                  int_mb(k_a_offset),(h2b_1-1+noab*(h1b_1-1+noab*
      &                  (p6b_1-noab-1+nvab*(p5b_1-noab-1)))))
-                   ! this is here because we cannot overwrite x_a with a new f_a
-                   ! until the DGEMM is finished.  need to double-buffer...
-                   err = cudaDeviceSynchronize()
-                   if (err.ne.0) then
-                     call errquit('cudaDeviceSync',err,UNKNOWN_ERR)
-                   endif
                    !print*,'cudaMemcpyAsync A'
                    !x_a(1:dima) = f_a(1:dima)
-                   err = cudaMemcpyAsync(x_a,f_a,dima)!,stream)
+                   err = cudaMemcpyAsync(x_a,f_a,dima,stream)
                    if (err.ne.0) then
                      call errquit('cudaMemcpyAsync',err,UNKNOWN_ERR)
                    endif
@@ -1487,32 +1481,17 @@
                    end if
                    !print*,'cudaMemcpyAsync B'
                    !x_b(1:dimb) = f_b(1:dimb)
-                   err = cudaMemcpyAsync(x_b,f_b,dimb)!,stream)
+                   err = cudaMemcpyAsync(x_b,f_b,dimb,stream)
                    if (err.ne.0) then
                      call errquit('cudaMemcpyAsync',err,UNKNOWN_ERR)
                    endif
-!                   block
-!                   integer :: ih21d, ip43d, ip65d
-!                   ih21d = int_mb(k_range+h1b-1)*int_mb(k_range+h2b-1)
-!                   ip43d = int_mb(k_range+p3b-1)*int_mb(k_range+p4b-1)
-!                   ip65d = int_mb(k_range+p5b-1)*int_mb(k_range+p6b-1)
-!                   print*,'BLAS DGEMM'
-!                   call DGEMM('n','n',ih21d,ip43d,ip65d,0.5d0*alpha,
-!     &                        f_a,ih21d,f_b,ip65d,1.0d0,f_c,ih21d)
-!                   end block
                    block
-!                   use cublas, only : dgemm
                    use cublas, only : cublasDgemm_v2, CUBLAS_OP_N
                    integer(INT32), parameter :: cu_op_n = CUBLAS_OP_N
                    integer(kind=INT32) :: h21d, p43d, p65d
                    h21d = int_mb(k_range+h1b-1)*int_mb(k_range+h2b-1)
                    p43d = int_mb(k_range+p3b-1)*int_mb(k_range+p4b-1)
                    p65d = int_mb(k_range+p5b-1)*int_mb(k_range+p6b-1)
-!                   print*,'CUBLAS DGEMM'
-!                   x_c(1:dimc) = f_c(1:dimc)
-!                   call DGEMM('n','n',h21d,p43d,p65d,0.5d0*alpha,
-!     &                        x_a,h21d,x_b,p65d,1.0d0,x_c,h21d)
-!                   f_c(1:dimc) = x_c(1:dimc)
                    !print*,'cublasDgemm_v2',h21d,p43d,p65d,dima,dimb,dimc
                    err = cublasDgemm_v2(handle,cu_op_n,cu_op_n,
      &                                  h21d,p43d,p65d,
@@ -1522,10 +1501,10 @@
                    if (err.ne.0) then
                      call errquit('cublasDgemm_v2',err,UNKNOWN_ERR)
                    endif
-                   !err = cudaDeviceSynchronize()
-                   !if (err.ne.0) then
-                   !  call errquit('cudaDeviceSync',err,UNKNOWN_ERR)
-                   !endif
+                   err = cudaDeviceSynchronize()
+                   if (err.ne.0) then
+                     call errquit('cudaDeviceSync',err,UNKNOWN_ERR)
+                   endif
                    end block
                   END IF
                  END IF
@@ -1534,7 +1513,7 @@
               END DO
               !print*,'cudaMemcpyAsync C (out)'
               !f_c(1:dimc) = x_c(1:dimc)
-              err = cudaMemcpyAsync(f_c,x_c,dimc)!,stream)
+              err = cudaMemcpyAsync(f_c,x_c,dimc,stream)
               if (err.ne.0) then
                 call errquit('cudaMemcpyAsync',err,UNKNOWN_ERR)
               endif
@@ -1564,8 +1543,8 @@
       if (e_a.ne.0) call errquit("MA Gfree",e_a,MA_ERR)
       err = cublasDestroy(handle)
       if (err.ne.0) call errquit('cublasDestroy',err,UNKNOWN_ERR)
-      !err = cudaStreamDestroy(stream)
-      !if (err.ne.0) call errquit('cudaStreamDestroy',err,UNKNOWN_ERR)
+      err = cudaStreamDestroy(stream)
+      if (err.ne.0) call errquit('cudaStreamDestroy',err,UNKNOWN_ERR)
       END
 
 #endif

From 7113377f16ae523e54010423630c88d576dace7e Mon Sep 17 00:00:00 2001
From: Jeff Hammond <jeff.science@gmail.com>
Date: Tue, 10 Oct 2023 11:56:29 +0300
Subject: [PATCH 400/407] arrays are column major.  wow.

---
 src/tce/ccsd/ccsd_t2_8.F | 44 ++++++++++++++++++++++------------------
 1 file changed, 24 insertions(+), 20 deletions(-)

diff --git a/src/tce/ccsd/ccsd_t2_8.F b/src/tce/ccsd/ccsd_t2_8.F
index 9097046890..80e14c7c4b 100644
--- a/src/tce/ccsd/ccsd_t2_8.F
+++ b/src/tce/ccsd/ccsd_t2_8.F
@@ -1382,8 +1382,8 @@
       INTEGER p3b_2,p4b_2,p5b_2,p6b_2
       integer p5b_in,p6b_in
       INTEGER dima,dimb,dimc,dim_common,dima_sort,dimb_sort
-      double precision, allocatable, pinned :: f_a(:), f_b(:), f_c(:)
-      double precision, allocatable, device :: x_a(:), x_b(:), x_c(:)
+      double precision, allocatable, pinned :: f_a(:,:), f_b(:,:), f_c(:,:)
+      double precision, allocatable, device :: x_a(:,:), x_b(:,:), x_c(:,:)
       integer :: e_a
       double precision :: alpha
       INTEGER NXTASK
@@ -1393,6 +1393,8 @@
       integer(kind=cuda_stream_kind) :: stream
       type(cublasHandle) :: handle
 
+      integer :: buffer
+
       err = cudaStreamCreate(stream)
       if (err.ne.0) call errquit('cudaStreamCreate',err,UNKNOWN_ERR)
       err = cublasCreate(handle)
@@ -1407,13 +1409,15 @@
       dimhhpp = maxh*maxh*maxp*maxp
       dimpppp = maxp*maxp*maxp*maxp
 
-      allocate(f_a(1:dimhhpp), f_b(1:dimpppp),
-     &         f_c(1:dimhhpp), stat=e_a)
+      allocate(f_a(1:dimhhpp,2), f_b(1:dimpppp,2),
+     &         f_c(1:dimhhpp,2), stat=e_a)
       if (e_a.ne.0) call errquit("MA Halloc",2*dimhhpp+1*dimpppp,MA_ERR)
-      allocate(x_a(1:dimhhpp), x_b(1:dimpppp),
-     &         x_c(1:dimhhpp), stat=e_a)
+      allocate(x_a(1:dimhhpp,2), x_b(1:dimpppp,2),
+     &         x_c(1:dimhhpp,2), stat=e_a)
       if (e_a.ne.0) call errquit("MA Galloc",2*dimhhpp+1*dimpppp,MA_ERR)
 
+      buffer = 1
+
       DO p3b = noab+1,noab+nvab
        DO p4b = p3b,noab+nvab
         DO h1b = 1,noab
@@ -1454,22 +1458,22 @@
                   dima = dim_common * dima_sort
                   dimb = dim_common * dimb_sort
                   IF ((dima .gt. 0) .and. (dimb .gt. 0)) THEN
-                   CALL GET_HASH_BLOCK(d_a,f_a,dima,
+                   CALL GET_HASH_BLOCK(d_a,f_a(:,buffer),dima,
      &                  int_mb(k_a_offset),(h2b_1-1+noab*(h1b_1-1+noab*
      &                  (p6b_1-noab-1+nvab*(p5b_1-noab-1)))))
-                   !print*,'cudaMemcpyAsync A'
+                   print*,'cudaMemcpyAsync A'
                    !x_a(1:dima) = f_a(1:dima)
-                   err = cudaMemcpyAsync(x_a,f_a,dima,stream)
+                   err = cudaMemcpyAsync(x_a(:,buffer),f_a(:,buffer),dima,stream)
                    if (err.ne.0) then
                      call errquit('cudaMemcpyAsync',err,UNKNOWN_ERR)
                    endif
                    if(.not.intorb) then
-                    CALL GET_HASH_BLOCK(d_b,f_b,dimb,
+                    CALL GET_HASH_BLOCK(d_b,f_b(:,buffer),dimb,
      &                   int_mb(k_b_offset),(p6b_2-1+(noab+nvab)*
      &                   (p5b_2-1+(noab+nvab)*(p4b_2-1+(noab+nvab)*
      &                   (p3b_2-1)))))
                    else
-                    CALL GET_HASH_BLOCK_I(d_b,f_b,dimb,
+                    CALL GET_HASH_BLOCK_I(d_b,f_b(:,buffer),dimb,
      &                   int_mb(k_b_offset),(p6b_2-1+(noab+nvab)*
      &                   (p5b_2-1+(noab+nvab)*(p4b_2-1+(noab+nvab)*
      &                   (p3b_2-1)))),p6b_2,p5b_2,p4b_2,p3b_2)
@@ -1479,9 +1483,9 @@
                    else
                     alpha = 2.0d0
                    end if
-                   !print*,'cudaMemcpyAsync B'
+                   print*,'cudaMemcpyAsync B'
                    !x_b(1:dimb) = f_b(1:dimb)
-                   err = cudaMemcpyAsync(x_b,f_b,dimb,stream)
+                   err = cudaMemcpyAsync(x_b(:,buffer),f_b(:,buffer),dimb,stream)
                    if (err.ne.0) then
                      call errquit('cudaMemcpyAsync',err,UNKNOWN_ERR)
                    endif
@@ -1492,12 +1496,12 @@
                    h21d = int_mb(k_range+h1b-1)*int_mb(k_range+h2b-1)
                    p43d = int_mb(k_range+p3b-1)*int_mb(k_range+p4b-1)
                    p65d = int_mb(k_range+p5b-1)*int_mb(k_range+p6b-1)
-                   !print*,'cublasDgemm_v2',h21d,p43d,p65d,dima,dimb,dimc
+                   print*,'cublasDgemm_v2',h21d,p43d,p65d,dima,dimb,dimc
                    err = cublasDgemm_v2(handle,cu_op_n,cu_op_n,
      &                                  h21d,p43d,p65d,
-     &                         0.5d0*alpha,x_a(1:dima),h21d,
-     &                                     x_b(1:dimb),p65d,
-     &                         1.0d0,      x_c(1:dimc),h21d)
+     &                         0.5d0*alpha,x_a(:,buffer),h21d,
+     &                                     x_b(:,buffer),p65d,
+     &                         1.0d0,      x_c(:,buffer),h21d)
                    if (err.ne.0) then
                      call errquit('cublasDgemm_v2',err,UNKNOWN_ERR)
                    endif
@@ -1511,9 +1515,9 @@
                 END IF
                END DO
               END DO
-              !print*,'cudaMemcpyAsync C (out)'
+              print*,'cudaMemcpyAsync C (out)'
               !f_c(1:dimc) = x_c(1:dimc)
-              err = cudaMemcpyAsync(f_c,x_c,dimc,stream)
+              err = cudaMemcpyAsync(f_c(:,buffer),x_c(:,buffer),dimc,stream)
               if (err.ne.0) then
                 call errquit('cudaMemcpyAsync',err,UNKNOWN_ERR)
               endif
@@ -1521,7 +1525,7 @@
               if (err.ne.0) then
                 call errquit('cudaDeviceSync',err,UNKNOWN_ERR)
               endif
-              CALL ADD_HASH_BLOCK(d_c,f_c,dimc,
+              CALL ADD_HASH_BLOCK(d_c,f_c(:,buffer),dimc,
      &             int_mb(k_c_offset),(h2b-1+noab*(h1b-1+noab*
      &             (p4b-noab-1+nvab*(p3b-noab-1)))))
               next = NXTASK(nprocs, 1)

From a357f0984cf0a3105dc9403438a9fad1222f524f Mon Sep 17 00:00:00 2001
From: Jeff Hammond <jeff.science@gmail.com>
Date: Tue, 10 Oct 2023 15:28:26 +0300
Subject: [PATCH 401/407] n stream version using n=1

---
 src/tce/ccsd/ccsd_t2_8.F | 64 +++++++++++++++++++++-------------------
 1 file changed, 34 insertions(+), 30 deletions(-)

diff --git a/src/tce/ccsd/ccsd_t2_8.F b/src/tce/ccsd/ccsd_t2_8.F
index 80e14c7c4b..0749258e2c 100644
--- a/src/tce/ccsd/ccsd_t2_8.F
+++ b/src/tce/ccsd/ccsd_t2_8.F
@@ -1389,18 +1389,20 @@
       INTEGER NXTASK
       EXTERNAL NXTASK
 
-      integer :: err
-      integer(kind=cuda_stream_kind) :: stream
-      type(cublasHandle) :: handle
+      integer :: err, shi
+      integer(kind=cuda_stream_kind) :: stream(2)
+      type(cublasHandle) :: handle(2)
 
-      integer :: buffer
+      integer :: phase
 
-      err = cudaStreamCreate(stream)
-      if (err.ne.0) call errquit('cudaStreamCreate',err,UNKNOWN_ERR)
-      err = cublasCreate(handle)
-      if (err.ne.0) call errquit('cublasCreate',err,UNKNOWN_ERR)
-      err = cublasSetStream(handle, stream)
-      if (err.ne.0) call errquit('cublasSetStream',err,UNKNOWN_ERR)
+      do shi=1,2
+        err = cudaStreamCreate(stream(shi))
+        if (err.ne.0) call errquit('cudaStreamCreate',err,UNKNOWN_ERR)
+        err = cublasCreate(handle(shi))
+        if (err.ne.0) call errquit('cublasCreate',err,UNKNOWN_ERR)
+        err = cublasSetStream(handle(shi), stream(shi))
+        if (err.ne.0) call errquit('cublasSetStream',err,UNKNOWN_ERR)
+      end do
 
       nprocs = GA_NNODES()
       count = 0
@@ -1416,7 +1418,7 @@
      &         x_c(1:dimhhpp,2), stat=e_a)
       if (e_a.ne.0) call errquit("MA Galloc",2*dimhhpp+1*dimpppp,MA_ERR)
 
-      buffer = 1
+      phase = 1
 
       DO p3b = noab+1,noab+nvab
        DO p4b = p3b,noab+nvab
@@ -1458,22 +1460,22 @@
                   dima = dim_common * dima_sort
                   dimb = dim_common * dimb_sort
                   IF ((dima .gt. 0) .and. (dimb .gt. 0)) THEN
-                   CALL GET_HASH_BLOCK(d_a,f_a(:,buffer),dima,
+                   CALL GET_HASH_BLOCK(d_a,f_a(:,phase),dima,
      &                  int_mb(k_a_offset),(h2b_1-1+noab*(h1b_1-1+noab*
      &                  (p6b_1-noab-1+nvab*(p5b_1-noab-1)))))
                    print*,'cudaMemcpyAsync A'
                    !x_a(1:dima) = f_a(1:dima)
-                   err = cudaMemcpyAsync(x_a(:,buffer),f_a(:,buffer),dima,stream)
+                   err = cudaMemcpyAsync(x_a(:,phase),f_a(:,phase),dima,stream(phase))
                    if (err.ne.0) then
                      call errquit('cudaMemcpyAsync',err,UNKNOWN_ERR)
                    endif
                    if(.not.intorb) then
-                    CALL GET_HASH_BLOCK(d_b,f_b(:,buffer),dimb,
+                    CALL GET_HASH_BLOCK(d_b,f_b(:,phase),dimb,
      &                   int_mb(k_b_offset),(p6b_2-1+(noab+nvab)*
      &                   (p5b_2-1+(noab+nvab)*(p4b_2-1+(noab+nvab)*
      &                   (p3b_2-1)))))
                    else
-                    CALL GET_HASH_BLOCK_I(d_b,f_b(:,buffer),dimb,
+                    CALL GET_HASH_BLOCK_I(d_b,f_b(:,phase),dimb,
      &                   int_mb(k_b_offset),(p6b_2-1+(noab+nvab)*
      &                   (p5b_2-1+(noab+nvab)*(p4b_2-1+(noab+nvab)*
      &                   (p3b_2-1)))),p6b_2,p5b_2,p4b_2,p3b_2)
@@ -1485,7 +1487,7 @@
                    end if
                    print*,'cudaMemcpyAsync B'
                    !x_b(1:dimb) = f_b(1:dimb)
-                   err = cudaMemcpyAsync(x_b(:,buffer),f_b(:,buffer),dimb,stream)
+                   err = cudaMemcpyAsync(x_b(:,phase),f_b(:,phase),dimb,stream(phase))
                    if (err.ne.0) then
                      call errquit('cudaMemcpyAsync',err,UNKNOWN_ERR)
                    endif
@@ -1497,17 +1499,17 @@
                    p43d = int_mb(k_range+p3b-1)*int_mb(k_range+p4b-1)
                    p65d = int_mb(k_range+p5b-1)*int_mb(k_range+p6b-1)
                    print*,'cublasDgemm_v2',h21d,p43d,p65d,dima,dimb,dimc
-                   err = cublasDgemm_v2(handle,cu_op_n,cu_op_n,
+                   err = cublasDgemm_v2(handle(phase),cu_op_n,cu_op_n,
      &                                  h21d,p43d,p65d,
-     &                         0.5d0*alpha,x_a(:,buffer),h21d,
-     &                                     x_b(:,buffer),p65d,
-     &                         1.0d0,      x_c(:,buffer),h21d)
+     &                         0.5d0*alpha,x_a(:,phase),h21d,
+     &                                     x_b(:,phase),p65d,
+     &                         1.0d0,      x_c(:,phase),h21d)
                    if (err.ne.0) then
                      call errquit('cublasDgemm_v2',err,UNKNOWN_ERR)
                    endif
-                   err = cudaDeviceSynchronize()
+                   err = cudaStreamSynchronize(stream(phase))
                    if (err.ne.0) then
-                     call errquit('cudaDeviceSync',err,UNKNOWN_ERR)
+                     call errquit('cudaStreamSync',err,UNKNOWN_ERR)
                    endif
                    end block
                   END IF
@@ -1517,15 +1519,15 @@
               END DO
               print*,'cudaMemcpyAsync C (out)'
               !f_c(1:dimc) = x_c(1:dimc)
-              err = cudaMemcpyAsync(f_c(:,buffer),x_c(:,buffer),dimc,stream)
+              err = cudaMemcpyAsync(f_c(:,phase),x_c(:,phase),dimc,stream(phase))
               if (err.ne.0) then
                 call errquit('cudaMemcpyAsync',err,UNKNOWN_ERR)
               endif
-              err = cudaDeviceSynchronize()
+              err = cudaStreamSynchronize(stream(phase))
               if (err.ne.0) then
-                call errquit('cudaDeviceSync',err,UNKNOWN_ERR)
+                call errquit('cudaStreamSync',err,UNKNOWN_ERR)
               endif
-              CALL ADD_HASH_BLOCK(d_c,f_c(:,buffer),dimc,
+              CALL ADD_HASH_BLOCK(d_c,f_c(:,phase),dimc,
      &             int_mb(k_c_offset),(h2b-1+noab*(h1b-1+noab*
      &             (p4b-noab-1+nvab*(p3b-noab-1)))))
               next = NXTASK(nprocs, 1)
@@ -1545,10 +1547,12 @@
       if (e_a.ne.0) call errquit("MA Hfree",e_a,MA_ERR)
       deallocate(x_a,x_b,x_c,stat=e_a)
       if (e_a.ne.0) call errquit("MA Gfree",e_a,MA_ERR)
-      err = cublasDestroy(handle)
-      if (err.ne.0) call errquit('cublasDestroy',err,UNKNOWN_ERR)
-      err = cudaStreamDestroy(stream)
-      if (err.ne.0) call errquit('cudaStreamDestroy',err,UNKNOWN_ERR)
+      do shi=1,2
+        err = cublasDestroy(handle(shi))
+        if (err.ne.0) call errquit('cublasDestroy',err,UNKNOWN_ERR)
+        err = cudaStreamDestroy(stream(shi))
+        if (err.ne.0) call errquit('cudaStreamDestroy',err,UNKNOWN_ERR)
+      end do
       END
 
 #endif

From c3ec460e1d7b83651364bde981bc4bf460460c43 Mon Sep 17 00:00:00 2001
From: Jeff Hammond <jeff.science@gmail.com>
Date: Tue, 10 Oct 2023 15:29:25 +0300
Subject: [PATCH 402/407] n stream version using n=1

---
 src/tce/ccsd/ccsd_t2_8.F | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/src/tce/ccsd/ccsd_t2_8.F b/src/tce/ccsd/ccsd_t2_8.F
index 0749258e2c..fad19851bd 100644
--- a/src/tce/ccsd/ccsd_t2_8.F
+++ b/src/tce/ccsd/ccsd_t2_8.F
@@ -1393,7 +1393,7 @@
       integer(kind=cuda_stream_kind) :: stream(2)
       type(cublasHandle) :: handle(2)
 
-      integer :: phase
+      integer :: phase, oldphase
 
       do shi=1,2
         err = cudaStreamCreate(stream(shi))
@@ -1419,6 +1419,8 @@
       if (e_a.ne.0) call errquit("MA Galloc",2*dimhhpp+1*dimpppp,MA_ERR)
 
       phase = 1
+      oldphase = 1+modulo(phase+1,2)
+      print*,phase,oldphase
 
       DO p3b = noab+1,noab+nvab
        DO p4b = p3b,noab+nvab

From 4faf45c1b092dadd22513d61016430b1824cacb8 Mon Sep 17 00:00:00 2001
From: Jeff Hammond <jeff.science@gmail.com>
Date: Tue, 10 Oct 2023 15:52:10 +0300
Subject: [PATCH 403/407] 2 phase version is correct

---
 src/tce/ccsd/ccsd_t2_8.F | 95 +++++++++++++++++++++++-----------------
 1 file changed, 54 insertions(+), 41 deletions(-)

diff --git a/src/tce/ccsd/ccsd_t2_8.F b/src/tce/ccsd/ccsd_t2_8.F
index fad19851bd..95ea047cce 100644
--- a/src/tce/ccsd/ccsd_t2_8.F
+++ b/src/tce/ccsd/ccsd_t2_8.F
@@ -1394,8 +1394,9 @@
       type(cublasHandle) :: handle(2)
 
       integer :: phase, oldphase
+      integer, parameter :: numphases = 2
 
-      do shi=1,2
+      do shi=1,numphases
         err = cudaStreamCreate(stream(shi))
         if (err.ne.0) call errquit('cudaStreamCreate',err,UNKNOWN_ERR)
         err = cublasCreate(handle(shi))
@@ -1411,16 +1412,15 @@
       dimhhpp = maxh*maxh*maxp*maxp
       dimpppp = maxp*maxp*maxp*maxp
 
-      allocate(f_a(1:dimhhpp,2), f_b(1:dimpppp,2),
-     &         f_c(1:dimhhpp,2), stat=e_a)
+      allocate(f_a(1:dimhhpp,numphases), f_b(1:dimpppp,numphases),
+     &         f_c(1:dimhhpp,numphases), stat=e_a)
       if (e_a.ne.0) call errquit("MA Halloc",2*dimhhpp+1*dimpppp,MA_ERR)
-      allocate(x_a(1:dimhhpp,2), x_b(1:dimpppp,2),
-     &         x_c(1:dimhhpp,2), stat=e_a)
+      allocate(x_a(1:dimhhpp,numphases), x_b(1:dimpppp,numphases),
+     &         x_c(1:dimhhpp,numphases), stat=e_a)
       if (e_a.ne.0) call errquit("MA Galloc",2*dimhhpp+1*dimpppp,MA_ERR)
 
       phase = 1
-      oldphase = 1+modulo(phase+1,2)
-      print*,phase,oldphase
+      oldphase = 2
 
       DO p3b = noab+1,noab+nvab
        DO p4b = p3b,noab+nvab
@@ -1462,10 +1462,14 @@
                   dima = dim_common * dima_sort
                   dimb = dim_common * dimb_sort
                   IF ((dima .gt. 0) .and. (dimb .gt. 0)) THEN
+                   err = cudaStreamSynchronize(stream(oldphase))
+                   if (err.ne.0) then
+                     call errquit('cudaStreamSync',err,UNKNOWN_ERR)
+                   endif
                    CALL GET_HASH_BLOCK(d_a,f_a(:,phase),dima,
      &                  int_mb(k_a_offset),(h2b_1-1+noab*(h1b_1-1+noab*
      &                  (p6b_1-noab-1+nvab*(p5b_1-noab-1)))))
-                   print*,'cudaMemcpyAsync A'
+                   !print*,'cudaMemcpyAsync A'
                    !x_a(1:dima) = f_a(1:dima)
                    err = cudaMemcpyAsync(x_a(:,phase),f_a(:,phase),dima,stream(phase))
                    if (err.ne.0) then
@@ -1487,51 +1491,60 @@
                    else
                     alpha = 2.0d0
                    end if
-                   print*,'cudaMemcpyAsync B'
+                   !print*,'cudaMemcpyAsync B'
                    !x_b(1:dimb) = f_b(1:dimb)
                    err = cudaMemcpyAsync(x_b(:,phase),f_b(:,phase),dimb,stream(phase))
                    if (err.ne.0) then
                      call errquit('cudaMemcpyAsync',err,UNKNOWN_ERR)
                    endif
                    block
-                   use cublas, only : cublasDgemm_v2, CUBLAS_OP_N
-                   integer(INT32), parameter :: cu_op_n = CUBLAS_OP_N
-                   integer(kind=INT32) :: h21d, p43d, p65d
-                   h21d = int_mb(k_range+h1b-1)*int_mb(k_range+h2b-1)
-                   p43d = int_mb(k_range+p3b-1)*int_mb(k_range+p4b-1)
-                   p65d = int_mb(k_range+p5b-1)*int_mb(k_range+p6b-1)
-                   print*,'cublasDgemm_v2',h21d,p43d,p65d,dima,dimb,dimc
-                   err = cublasDgemm_v2(handle(phase),cu_op_n,cu_op_n,
-     &                                  h21d,p43d,p65d,
-     &                         0.5d0*alpha,x_a(:,phase),h21d,
-     &                                     x_b(:,phase),p65d,
-     &                         1.0d0,      x_c(:,phase),h21d)
-                   if (err.ne.0) then
-                     call errquit('cublasDgemm_v2',err,UNKNOWN_ERR)
-                   endif
-                   err = cudaStreamSynchronize(stream(phase))
-                   if (err.ne.0) then
-                     call errquit('cudaStreamSync',err,UNKNOWN_ERR)
-                   endif
+                     use cublas, only : cublasDgemm_v2, CUBLAS_OP_N
+                     integer(INT32), parameter :: cu_op_n = CUBLAS_OP_N
+                     integer(kind=INT32) :: h21d, p43d, p65d
+                     h21d = int_mb(k_range+h1b-1)*int_mb(k_range+h2b-1)
+                     p43d = int_mb(k_range+p3b-1)*int_mb(k_range+p4b-1)
+                     p65d = int_mb(k_range+p5b-1)*int_mb(k_range+p6b-1)
+                     !print*,'cublasDgemm_v2',h21d,p43d,p65d,dima,dimb,dimc
+                     err = cublasDgemm_v2(handle(phase),cu_op_n,cu_op_n,
+     &                                    h21d,p43d,p65d,
+     &                           0.5d0*alpha,x_a(:,phase),h21d,
+     &                                       x_b(:,phase),p65d,
+     &                           1.0d0,      x_c(:,phase),h21d)
+                     if (err.ne.0) then
+                       call errquit('cublasDgemm_v2',err,UNKNOWN_ERR)
+                     endif
+                     !err = cudaStreamSynchronize(stream(phase))
+                     !if (err.ne.0) then
+                     !  call errquit('cudaStreamSync',err,UNKNOWN_ERR)
+                     !endif
                    end block
+                   if (phase.eq.1) then
+                     oldphase = 1
+                     phase = 2
+                   else if (phase.eq.2) then
+                     oldphase = 2
+                     phase = 1
+                   end if
                   END IF
                  END IF
                 END IF
                END DO
               END DO
-              print*,'cudaMemcpyAsync C (out)'
+              !print*,'cudaMemcpyAsync C (out)'
               !f_c(1:dimc) = x_c(1:dimc)
-              err = cudaMemcpyAsync(f_c(:,phase),x_c(:,phase),dimc,stream(phase))
-              if (err.ne.0) then
-                call errquit('cudaMemcpyAsync',err,UNKNOWN_ERR)
-              endif
-              err = cudaStreamSynchronize(stream(phase))
-              if (err.ne.0) then
-                call errquit('cudaStreamSync',err,UNKNOWN_ERR)
-              endif
-              CALL ADD_HASH_BLOCK(d_c,f_c(:,phase),dimc,
-     &             int_mb(k_c_offset),(h2b-1+noab*(h1b-1+noab*
-     &             (p4b-noab-1+nvab*(p3b-noab-1)))))
+              do shi=1,numphases
+                err = cudaMemcpyAsync(f_c(:,shi),x_c(:,shi),dimc,stream(shi))
+                if (err.ne.0) then
+                  call errquit('cudaMemcpyAsync',err,UNKNOWN_ERR)
+                endif
+                err = cudaStreamSynchronize(stream(shi))
+                if (err.ne.0) then
+                  call errquit('cudaStreamSync',err,UNKNOWN_ERR)
+                endif
+                CALL ADD_HASH_BLOCK(d_c,f_c(:,shi),dimc,
+     &               int_mb(k_c_offset),(h2b-1+noab*(h1b-1+noab*
+     &               (p4b-noab-1+nvab*(p3b-noab-1)))))
+              end do
               next = NXTASK(nprocs, 1)
              END IF
              count = count + 1
@@ -1549,7 +1562,7 @@
       if (e_a.ne.0) call errquit("MA Hfree",e_a,MA_ERR)
       deallocate(x_a,x_b,x_c,stat=e_a)
       if (e_a.ne.0) call errquit("MA Gfree",e_a,MA_ERR)
-      do shi=1,2
+      do shi=1,numphases
         err = cublasDestroy(handle(shi))
         if (err.ne.0) call errquit('cublasDestroy',err,UNKNOWN_ERR)
         err = cudaStreamDestroy(stream(shi))

From e38ca4a4f243a37b982f904353f86a6d9db8a50c Mon Sep 17 00:00:00 2001
From: Jeff Hammond <jeff.science@gmail.com>
Date: Tue, 10 Oct 2023 15:53:05 +0300
Subject: [PATCH 404/407] comment syntax

---
 src/tce/ccsd/ccsd_t2.F | 18 ++++++++++++------
 1 file changed, 12 insertions(+), 6 deletions(-)

diff --git a/src/tce/ccsd/ccsd_t2.F b/src/tce/ccsd/ccsd_t2.F
index e2c6b0ea5a..d64ae63982 100644
--- a/src/tce/ccsd/ccsd_t2.F
+++ b/src/tce/ccsd/ccsd_t2.F
@@ -270,6 +270,9 @@ c -----------------------
       CALL DELETEFILE(d_i1)
       IF (.not.MA_POP_STACK(l_i1_offset)) 
      1    CALL ERRQUIT('ccsd_t2',-1,MA_ERR)
+!
+!
+!
       CALL OFFSET_ccsd_t2_7_1(l_i1_offset,k_i1_offset,size_i1)
       CALL TCE_FILENAME('ccsd_t2_7_1_i1',filename)
       CALL CREATEFILE(filename,d_i1,size_i1)
@@ -283,6 +286,9 @@ c -----------------------
       CALL DELETEFILE(d_i1)
       IF (.not.MA_POP_STACK(l_i1_offset)) 
      1    CALL ERRQUIT('ccsd_t2',-1,MA_ERR)
+!
+!
+!
       CALL OFFSET_vt1t1_1_1(l_i1_offset,k_i1_offset,size_i1)
       CALL TCE_FILENAME('vt1t1_1_1_i1',filename)
       CALL CREATEFILE(filename,d_i1,size_i1)
@@ -295,9 +301,9 @@ c -----------------------
       CALL c2f_t2_t12(d_t1,k_t1_offset,d_t2,k_t2_offset)
       cpu = - util_cpusec()
       wall = - util_wallsec()
-c
-c
-c
+!
+!
+!
       if (.not.rtdb_get(rtdb,'tce:ccsd_t2_8_alg',mt_int,1,
      1                  ccsd_t2_8_alg)) then
         ccsd_t2_8_alg = 2
@@ -333,9 +339,9 @@ c
       else
         CALL errquit('ccsd_t2_8_alg',ccsd_t2_8_alg,INPUT_ERR)
       endif
-c
-c
-c
+!
+!
+!
       cpu = cpu + util_cpusec()
       wall = wall + util_wallsec()
       cpusecs(37) = cpu

From 2abce9633f4d90c94015572790cc14bdda3e3648 Mon Sep 17 00:00:00 2001
From: Jeff Hammond <jeff.science@gmail.com>
Date: Tue, 10 Oct 2023 15:58:06 +0300
Subject: [PATCH 405/407] move T2_7 into separate file

---
 src/tce/ccsd/GNUmakefile |   8 +-
 src/tce/ccsd/ccsd_t2.F   | 504 ---------------------------------------
 src/tce/ccsd/ccsd_t2_7.F | 502 ++++++++++++++++++++++++++++++++++++++
 3 files changed, 504 insertions(+), 510 deletions(-)
 create mode 100644 src/tce/ccsd/ccsd_t2_7.F

diff --git a/src/tce/ccsd/GNUmakefile b/src/tce/ccsd/GNUmakefile
index 12afc29042..91a1185ace 100644
--- a/src/tce/ccsd/GNUmakefile
+++ b/src/tce/ccsd/GNUmakefile
@@ -6,7 +6,7 @@ OBJ_OPTIMIZE = ccsd_e.o ccsd_t1.o ccsd_t2.o cc2_t1.o cc2_t2.o \
                ccsd_1prdm.o ccsd_1prdm_hh.o ccsd_1prdm_hp.o \
                ccsd_1prdm_ph.o ccsd_1prdm_pp.o \
                icsd_t1.o icsd_t2.o \
-	       ccsd_kernels.o ccsd_t2_8.o tce_1b_dens_print.o
+	       ccsd_kernels.o ccsd_t2_7.o ccsd_t2_8.o tce_1b_dens_print.o
 
 LIB_INCLUDES = -I../include
 
@@ -15,14 +15,10 @@ LIBRARY = libtce.a
 USES_BLAS = ccsd_e.F ccsd_t1.F ccsd_t2.F cc2_t1.F cc2_t2.F \
             ccsd_1prdm_hh.F ccsd_1prdm_hp.F ccsd_1prdm_ph.F \
             ccsd_1prdm_pp.F ccsd_1prdm.F \
-            icsd_t1.F icsd_t2.F ccsd_t2_8.F ccsd_kernels.F sd_t2_8_loops.F
-
+            icsd_t1.F icsd_t2.F ccsd_t2_7.F ccsd_t2_8.F
 
 LIB_DEFINES = -DDEBUG_PRINT
 
-# This replaces 3*TCE_SORT4+DGEMM with 6D loops (ccsd_kernels.F).
-#LIB_DEFINES += -DUSE_LOOPS_NOT_DGEMM
-
 # replace this with something better later
 ifdef USE_OPENACC_TRPDRV
   FOPTIONS += -DUSE_TCE_CUBLAS
diff --git a/src/tce/ccsd/ccsd_t2.F b/src/tce/ccsd/ccsd_t2.F
index d64ae63982..67a200a2dc 100644
--- a/src/tce/ccsd/ccsd_t2.F
+++ b/src/tce/ccsd/ccsd_t2.F
@@ -5424,510 +5424,6 @@ C     i0 ( p3 p4 h1 h2 )_vt + = -1 * P( 4 ) * Sum ( h6 p5 ) * t ( p3 p5 h1 h6 )_
 
 
 
-
-      SUBROUTINE ccsd_t2_7_1(d_a,k_a_offset,d_c,k_c_offset)
-C     $Id$
-C     This is a Fortran77 program generated by Tensor Contraction Engine v.1.0
-C     Copyright (c) Battelle & Pacific Northwest National Laboratory (2002)
-C     i1 ( h6 p3 h1 p5 )_v + = 1 * v ( h6 p3 h1 p5 )_v
-      IMPLICIT NONE
-#include "global.fh"
-#include "mafdecls.fh"
-#include "sym.fh"
-#include "errquit.fh"
-#include "tce.fh"
-      INTEGER d_a,d_c
-      INTEGER k_a_offset,k_c_offset
-      INTEGER NXTASK,next,nprocs,count
-      INTEGER p3b,h6b,h1b,p5b,p3b_1,h6b_1,h1b_1,p5b_1
-      INTEGER dimc
-      INTEGER k_as,l_as,k_a,l_a
-      EXTERNAL NXTASK
-      nprocs = GA_NNODES()
-      count = 0
-      next = NXTASK(nprocs, 1)
-      DO p3b = noab+1,noab+nvab
-       DO h1b = 1,noab
-        DO p5b = noab+1,noab+nvab
-         DO h6b = 1,noab
-           IF ((.not.restricted).or.(int_mb(k_spin+p3b-1)
-     1          +int_mb(k_spin+h6b-1)+int_mb(k_spin+h1b-1)
-     2          +int_mb(k_spin+p5b-1).ne.8)) THEN
-            IF (int_mb(k_spin+p3b-1)+int_mb(k_spin+h6b-1) .eq. 
-     1          int_mb(k_spin+h1b-1)+int_mb(k_spin+p5b-1)) THEN
-             IF (ieor(int_mb(k_sym+p3b-1),ieor(int_mb(k_sym+h6b-1),
-     1           ieor(int_mb(k_sym+h1b-1),int_mb(k_sym+p5b-1)))) 
-     2           .eq. irrep_v) THEN
-          IF (next.eq.count) THEN
-              dimc = int_mb(k_range+p3b-1) * int_mb(k_range+h6b-1) 
-     1             * int_mb(k_range+h1b-1) * int_mb(k_range+p5b-1)
-              CALL TCE_RESTRICTED_4(p3b,h6b,h1b,p5b,
-     1                              p3b_1,h6b_1,h1b_1,p5b_1)
-              IF (dimc .gt. 0) THEN
-               IF (.not.MA_PUSH_GET(mt_dbl,dimc,'as',l_as,k_as)) 
-     1              CALL ERRQUIT('ccsd_t2_7_1',0,MA_ERR)
-               IF (.not.MA_PUSH_GET(mt_dbl,dimc,'a',l_a,k_a)) 
-     1              CALL ERRQUIT('ccsd_t2_7_1',1,MA_ERR)
-               IF ((h6b .le. p3b) .and. (h1b .le. p5b)) THEN
-                if(.not.intorb) then
-                 CALL GET_HASH_BLOCK(d_a,dbl_mb(k_a),dimc,
-     1                int_mb(k_a_offset),(p5b_1 - 1 + (noab+nvab) * 
-     2                (h1b_1 - 1 + (noab+nvab) * (p3b_1 - 1 + 
-     3                (noab+nvab) * (h6b_1 - 1)))))
-                else
-                 CALL GET_HASH_BLOCK_I(d_a,dbl_mb(k_a),dimc,
-     1                int_mb(k_a_offset),(p5b_1 - 1 + (noab+nvab) * 
-     2                (h1b_1 - 1 + (noab+nvab) * (p3b_1 - 1 + 
-     3                (noab+nvab) * (h6b_1 - 1)))),
-     4                p5b_1,h1b_1,p3b_1,h6b_1)
-                end if
-                CALL TCE_SORT_4(dbl_mb(k_a),dbl_mb(k_as),
-     1               int_mb(k_range+h6b-1),int_mb(k_range+p3b-1),
-     2               int_mb(k_range+h1b-1),int_mb(k_range+p5b-1),
-     3               2,1,3,4,1.0d0)
-               END IF
-               IF (.not.MA_POP_STACK(l_a)) 
-     1              CALL ERRQUIT('ccsd_t2_7_1',2,MA_ERR)
-               CALL ADD_HASH_BLOCK(d_c,dbl_mb(k_as),dimc,
-     1              int_mb(k_c_offset),(h6b -1 + noab * 
-     2              (p5b - noab -1 +nvab * (h1b - 1 + noab * 
-     3              ( p3b - noab -1 )))))
-               IF (.not.MA_POP_STACK(l_as)) 
-     1              CALL ERRQUIT('ccsd_t2_7_1',5,MA_ERR)
-              END IF
-          next = NXTASK(nprocs, 1)
-          END IF
-          count = count + 1
-             END IF
-            END IF
-           END IF
-         END DO
-        END DO
-       END DO
-      END DO
-      next = NXTASK(-nprocs, 1)
-      call GA_SYNC()
-      RETURN
-      END
-
-
-
-
-
-      SUBROUTINE ccsd_t2_7_2(d_a,k_a_offset,d_b,k_b_offset,d_c,k_c_offse
-     &t)
-C     $Id$
-C     This is a Fortran77 program generated by Tensor Contraction Engine v.1.0
-C     Copyright (c) Battelle & Pacific Northwest National Laboratory (2002)
-C     i1 ( h6 p3 h1 p5 )_vt + = -1 * Sum ( p7 ) * t ( p7 h1 )_t * v ( h6 p3 p5 p7 )_v
-      IMPLICIT NONE
-#include "global.fh"
-#include "mafdecls.fh"
-#include "sym.fh"
-#include "errquit.fh"
-#include "tce.fh"
-      INTEGER d_a
-      INTEGER k_a_offset
-      INTEGER d_b
-      INTEGER k_b_offset
-      INTEGER d_c
-      INTEGER k_c_offset
-      INTEGER NXTASK
-      INTEGER next
-      INTEGER nprocs
-      INTEGER count
-      INTEGER p3b
-      INTEGER h6b
-      INTEGER h1b
-      INTEGER p5b
-      INTEGER dimc
-      INTEGER l_cs
-      INTEGER k_cs
-      INTEGER p7b
-      INTEGER p7b_1
-      INTEGER h1b_1
-      INTEGER p3b_2
-      INTEGER h6b_2
-      INTEGER p5b_2
-      INTEGER p7b_2
-      INTEGER dim_common
-      INTEGER dima_sort
-      INTEGER dima
-      INTEGER dimb_sort
-      INTEGER dimb
-      INTEGER l_as
-      INTEGER k_as
-      INTEGER l_a
-      INTEGER k_a
-      INTEGER l_bs
-      INTEGER k_bs
-      INTEGER l_b
-      INTEGER k_b
-      INTEGER l_c
-      INTEGER k_c
-      integer p7b_in
-      EXTERNAL NXTASK
-      nprocs = GA_NNODES()
-      count = 0
-      next = NXTASK(nprocs, 1)
-      DO p3b = noab+1,noab+nvab
-      DO h1b = 1,noab
-      DO p5b = noab+1,noab+nvab
-      DO h6b = 1,noab
-      IF ((.not.restricted).or.(int_mb(k_spin+p3b-1)+int_mb(k_spin+h6b-1
-     &)+int_mb(k_spin+h1b-1)+int_mb(k_spin+p5b-1).ne.8)) THEN
-      IF (int_mb(k_spin+p3b-1)+int_mb(k_spin+h6b-1) .eq. int_mb(k_spin+h
-     &1b-1)+int_mb(k_spin+p5b-1)) THEN
-      IF (ieor(int_mb(k_sym+p3b-1),ieor(int_mb(k_sym+h6b-1),ieor(int_mb(
-     &k_sym+h1b-1),int_mb(k_sym+p5b-1)))) .eq. ieor(irrep_v,irrep_t)) TH
-     &EN
-      IF (next.eq.count) THEN
-      dimc = int_mb(k_range+p3b-1) * int_mb(k_range+h6b-1) * int_mb(k_ra
-     &nge+h1b-1) * int_mb(k_range+p5b-1)
-      IF (.not.MA_PUSH_GET(mt_dbl,dimc,'cs',l_cs,k_cs)) CALL
-     & ERRQUIT('ccsd_t2_7_2',0,MA_ERR)
-      CALL DFILL(dimc,0.0d0,dbl_mb(k_cs),1)
-#if 0
-      DO p7b = noab+1,noab+nvab
-#else
-      do p7b_in=ga_nodeid()+1,ga_nodeid()+nvab
-         p7b=mod(p7b_in,nvab)+noab+1
-#endif
-      IF (int_mb(k_spin+p7b-1) .eq. int_mb(k_spin+h1b-1)) THEN
-      IF (ieor(int_mb(k_sym+p7b-1),int_mb(k_sym+h1b-1)) .eq. irrep_t) TH
-     &EN
-      CALL TCE_RESTRICTED_2(p7b,h1b,p7b_1,h1b_1)
-      CALL TCE_RESTRICTED_4(p3b,h6b,p5b,p7b,p3b_2,h6b_2,p5b_2,p7b_2)
-      dim_common = int_mb(k_range+p7b-1)
-      dima_sort = int_mb(k_range+h1b-1)
-      dima = dim_common * dima_sort
-      dimb_sort = int_mb(k_range+p3b-1) * int_mb(k_range+h6b-1) * int_mb
-     &(k_range+p5b-1)
-      dimb = dim_common * dimb_sort
-      IF ((dima .gt. 0) .and. (dimb .gt. 0)) THEN
-      IF (.not.MA_PUSH_GET(mt_dbl,dima,'as',l_as,k_as)) CALL
-     & ERRQUIT('ccsd_t2_7_2',1,MA_ERR)
-      IF (.not.MA_PUSH_GET(mt_dbl,dima,'a',l_a,k_a)) CALL ERRQUIT('
-     &ccsd_t2_7_2',2,MA_ERR)
-      CALL GET_HASH_BLOCK_MA(dbl_mb(d_a),dbl_mb(k_a),dima,
-     & int_mb(k_a_offset),(h1b_1
-     & - 1 + noab * (p7b_1 - noab - 1)))
-      CALL TCE_SORT_2(dbl_mb(k_a),dbl_mb(k_as),int_mb(k_range+p7b-1)
-     &,int_mb(k_range+h1b-1),2,1,1.0d0)
-      IF (.not.MA_POP_STACK(l_a)) CALL ERRQUIT('ccsd_t2_7_2',3,MA_ERR)
-      IF (.not.MA_PUSH_GET(mt_dbl,dimb,'bs',l_bs,k_bs)) CALL
-     & ERRQUIT('ccsd_t2_7_2',4,MA_ERR)
-      IF (.not.MA_PUSH_GET(mt_dbl,dimb,'b',l_b,k_b)) CALL ERRQUIT('
-     &ccsd_t2_7_2',5,MA_ERR)
-      IF ((h6b .le. p3b) .and. (p7b .lt. p5b)) THEN
-      if(.not.intorb) then
-      CALL GET_HASH_BLOCK(d_b,dbl_mb(k_b),dimb,int_mb(k_b_offset),(p5b_2
-     & - 1 + (noab+nvab) * (p7b_2 - 1 + (noab+nvab) * (p3b_2 - 1 + (noab
-     &+nvab) * (h6b_2 - 1)))))
-      else
-      CALL GET_HASH_BLOCK_I(d_b,dbl_mb(k_b),dimb,int_mb(k_b_offset),
-     &(p5b_2
-     & - 1 + (noab+nvab) * (p7b_2 - 1 + (noab+nvab) * (p3b_2 - 1 + (noab
-     &+nvab) * (h6b_2 - 1)))),p5b_2,p7b_2,p3b_2,h6b_2)
-      end if
-      CALL TCE_SORT_4(dbl_mb(k_b),dbl_mb(k_bs),int_mb(k_range+h6b-1)
-     &,int_mb(k_range+p3b-1),int_mb(k_range+p7b-1),int_mb(k_range+p5b-1)
-     &,4,1,2,3,-1.0d0)
-      END IF
-      IF ((h6b .le. p3b) .and. (p5b .le. p7b)) THEN
-      if(.not.intorb) then
-      CALL GET_HASH_BLOCK(d_b,dbl_mb(k_b),dimb,int_mb(k_b_offset),(p7b_2
-     & - 1 + (noab+nvab) * (p5b_2 - 1 + (noab+nvab) * (p3b_2 - 1 + (noab
-     &+nvab) * (h6b_2 - 1)))))
-      else
-      CALL GET_HASH_BLOCK_I(d_b,dbl_mb(k_b),dimb,int_mb(k_b_offset),
-     &(p7b_2
-     & - 1 + (noab+nvab) * (p5b_2 - 1 + (noab+nvab) * (p3b_2 - 1 + (noab
-     &+nvab) * (h6b_2 - 1)))),p7b_2,p5b_2,p3b_2,h6b_2)
-      end if
-      CALL TCE_SORT_4(dbl_mb(k_b),dbl_mb(k_bs),int_mb(k_range+h6b-1)
-     &,int_mb(k_range+p3b-1),int_mb(k_range+p5b-1),int_mb(k_range+p7b-1)
-     &,3,1,2,4,1.0d0)
-      END IF
-      IF (.not.MA_POP_STACK(l_b)) CALL ERRQUIT('ccsd_t2_7_2',6,MA_ERR)
-      CALL DGEMM('T','N',dima_sort,dimb_sort,dim_common,1.0d0,dbl_mb(k_a
-     &s),dim_common,dbl_mb(k_bs),dim_common,1.0d0,dbl_mb(k_cs
-     &),dima_sort)
-      IF (.not.MA_POP_STACK(l_bs)) CALL ERRQUIT('ccsd_t2_7_2',7,MA_E
-     &RR)
-      IF (.not.MA_POP_STACK(l_as)) CALL ERRQUIT('ccsd_t2_7_2',8,MA_E
-     &RR)
-      END IF
-      END IF
-      END IF
-      END DO
-      IF (.not.MA_PUSH_GET(mt_dbl,dimc,'c',l_c,k_c)) CALL ERRQUIT('
-     &ccsd_t2_7_2',9,MA_ERR)
-      CALL TCE_SORT_4(dbl_mb(k_cs),dbl_mb(k_c),int_mb(k_range+p5b-1)
-     &,int_mb(k_range+h6b-1),int_mb(k_range+p3b-1),int_mb(k_range+h1b-1)
-     &,3,2,4,1,-1.0d0)
-      CALL ADD_HASH_BLOCK(d_c,dbl_mb(k_c),dimc,int_mb(k_c_offset),
-     &(h6b -1 + noab * (p5b - noab -1 +nvab * (h1b - 1 + noab *
-     &( p3b - noab -1 )))))
-      IF (.not.MA_POP_STACK(l_c)) CALL ERRQUIT('ccsd_t2_7_2',10,MA_ERR)
-      IF (.not.MA_POP_STACK(l_cs)) CALL ERRQUIT('ccsd_t2_7_2',11,MA_
-     &ERR)
-      next = NXTASK(nprocs, 1)
-      END IF
-      count = count + 1
-      END IF
-      END IF
-      END IF
-      END DO
-      END DO
-      END DO
-      END DO
-      next = NXTASK(-nprocs, 1)
-      call GA_SYNC()
-      RETURN
-      END
-      SUBROUTINE ccsd_t2_7_3(d_a,k_a_offset,d_b,k_b_offset,d_c,k_c_offse
-     &t)
-C     $Id$
-C     This is a Fortran77 program generated by Tensor Contraction Engine v.1.0
-C     Copyright (c) Battelle & Pacific Northwest National Laboratory (2002)
-C     i1 ( h6 p3 h1 p5 )_vt + = -1/2 * Sum ( h8 p7 ) * t ( p3 p7 h1 h8 )_t * v ( h6 h8 p5 p7 )_v
-      IMPLICIT NONE
-#include "global.fh"
-#include "mafdecls.fh"
-#include "sym.fh"
-#include "errquit.fh"
-#include "tce.fh"
-      INTEGER d_a
-      INTEGER k_a_offset
-      INTEGER d_b
-      INTEGER k_b_offset
-      INTEGER d_c
-      INTEGER k_c_offset
-      INTEGER NXTASK
-      INTEGER next
-      INTEGER nprocs
-      INTEGER count
-      INTEGER p3b
-      INTEGER h6b
-      INTEGER h1b
-      INTEGER p5b
-      INTEGER dimc
-      INTEGER l_cs
-      INTEGER k_cs
-      INTEGER p7b
-      INTEGER h8b
-      INTEGER p3b_1
-      INTEGER p7b_1
-      INTEGER h1b_1
-      INTEGER h8b_1
-      INTEGER h6b_2
-      INTEGER h8b_2
-      INTEGER p5b_2
-      INTEGER p7b_2
-      INTEGER dim_common
-      INTEGER dima_sort
-      INTEGER dima
-      INTEGER dimb_sort
-      INTEGER dimb
-      INTEGER l_as
-      INTEGER k_as
-      INTEGER l_a
-      INTEGER k_a
-      INTEGER l_bs
-      INTEGER k_bs
-      INTEGER l_b
-      INTEGER k_b
-      INTEGER l_c
-      INTEGER k_c
-      integer p7b_in,h8b_in
-      EXTERNAL NXTASK
-      nprocs = GA_NNODES()
-      count = 0
-      next = NXTASK(nprocs, 1)
-
-      DO p3b = noab+1,noab+nvab
-      DO h1b = 1,noab
-      DO p5b = noab+1,noab+nvab
-      DO h6b = 1,noab
-      IF ((.not.restricted).or.(int_mb(k_spin+p3b-1)+int_mb(k_spin+h6b-1
-     &)+int_mb(k_spin+h1b-1)+int_mb(k_spin+p5b-1).ne.8)) THEN
-      IF (int_mb(k_spin+p3b-1)+int_mb(k_spin+h6b-1) .eq. int_mb(k_spin+h
-     &1b-1)+int_mb(k_spin+p5b-1)) THEN
-      IF (ieor(int_mb(k_sym+p3b-1),ieor(int_mb(k_sym+h6b-1),ieor(int_mb(
-     &k_sym+h1b-1),int_mb(k_sym+p5b-1)))) .eq. ieor(irrep_v,irrep_t)) TH
-     &EN
-      IF (next.eq.count) THEN
-      dimc = int_mb(k_range+p3b-1) * int_mb(k_range+h6b-1) * int_mb(k_ra
-     &nge+h1b-1) * int_mb(k_range+p5b-1)
-      IF (.not.MA_PUSH_GET(mt_dbl,dimc,'cs',l_cs,k_cs)) CALL
-     & ERRQUIT('ccsd_t2_7_3',0,MA_ERR)
-      CALL DFILL(dimc,0.0d0,dbl_mb(k_cs),1)
-#if 0
-      DO h8b = 1,noab
-      DO p7b = noab+1,noab+nvab
-#else
-      do h8b_in=ga_nodeid(),ga_nodeid()+noab-1
-         h8b=mod(h8b_in,noab)+1
-         do p7b_in=ga_nodeid()+1,ga_nodeid()+nvab
-            p7b=mod(p7b_in,nvab)+noab+1
-
-#endif
-      IF (int_mb(k_spin+p3b-1)+int_mb(k_spin+p7b-1) .eq. int_mb(k_spin+h
-     &1b-1)+int_mb(k_spin+h8b-1)) THEN
-      IF (ieor(int_mb(k_sym+p3b-1),ieor(int_mb(k_sym+p7b-1),ieor(int_mb(
-     &k_sym+h1b-1),int_mb(k_sym+h8b-1)))) .eq. irrep_t) THEN
-      CALL TCE_RESTRICTED_4(p3b,p7b,h1b,h8b,p3b_1,p7b_1,h1b_1,h8b_1)
-      CALL TCE_RESTRICTED_4(h6b,h8b,p5b,p7b,h6b_2,h8b_2,p5b_2,p7b_2)
-      dim_common = int_mb(k_range+p7b-1) * int_mb(k_range+h8b-1)
-      dima_sort = int_mb(k_range+p3b-1) * int_mb(k_range+h1b-1)
-      dima = dim_common * dima_sort
-      dimb_sort = int_mb(k_range+h6b-1) * int_mb(k_range+p5b-1)
-      dimb = dim_common * dimb_sort
-      IF ((dima .gt. 0) .and. (dimb .gt. 0)) THEN
-      IF (.not.MA_PUSH_GET(mt_dbl,dima,'as',l_as,k_as)) CALL
-     & ERRQUIT('ccsd_t2_7_3',1,MA_ERR)
-      IF (.not.MA_PUSH_GET(mt_dbl,dima,'a',l_a,k_a)) CALL ERRQUIT('
-     &ccsd_t2_7_3',2,MA_ERR)
-      IF ((p7b .lt. p3b) .and. (h8b .lt. h1b)) THEN
-      CALL GET_HASH_BLOCK(d_a,dbl_mb(k_a),dima,int_mb(k_a_offset),(h1b_1
-     & - 1 + noab * (h8b_1 - 1 + noab * (p3b_1 - noab - 1 + nvab * (p7b_
-     &1 - noab - 1)))))
-      CALL TCE_SORT_4(dbl_mb(k_a),dbl_mb(k_as),int_mb(k_range+p7b-1)
-     &,int_mb(k_range+p3b-1),int_mb(k_range+h8b-1),int_mb(k_range+h1b-1)
-     &,4,2,3,1,1.0d0)
-      END IF
-      IF ((p7b .lt. p3b) .and. (h1b .le. h8b)) THEN
-      CALL GET_HASH_BLOCK(d_a,dbl_mb(k_a),dima,int_mb(k_a_offset),(h8b_1
-     & - 1 + noab * (h1b_1 - 1 + noab * (p3b_1 - noab - 1 + nvab * (p7b_
-     &1 - noab - 1)))))
-      CALL TCE_SORT_4(dbl_mb(k_a),dbl_mb(k_as),int_mb(k_range+p7b-1)
-     &,int_mb(k_range+p3b-1),int_mb(k_range+h1b-1),int_mb(k_range+h8b-1)
-     &,3,2,4,1,-1.0d0)
-      END IF
-      IF ((p3b .le. p7b) .and. (h8b .lt. h1b)) THEN
-      CALL GET_HASH_BLOCK(d_a,dbl_mb(k_a),dima,int_mb(k_a_offset),(h1b_1
-     & - 1 + noab * (h8b_1 - 1 + noab * (p7b_1 - noab - 1 + nvab * (p3b_
-     &1 - noab - 1)))))
-      CALL TCE_SORT_4(dbl_mb(k_a),dbl_mb(k_as),int_mb(k_range+p3b-1)
-     &,int_mb(k_range+p7b-1),int_mb(k_range+h8b-1),int_mb(k_range+h1b-1)
-     &,4,1,3,2,-1.0d0)
-      END IF
-      IF ((p3b .le. p7b) .and. (h1b .le. h8b)) THEN
-      CALL GET_HASH_BLOCK(d_a,dbl_mb(k_a),dima,int_mb(k_a_offset),(h8b_1
-     & - 1 + noab * (h1b_1 - 1 + noab * (p7b_1 - noab - 1 + nvab * (p3b_
-     &1 - noab - 1)))))
-      CALL TCE_SORT_4(dbl_mb(k_a),dbl_mb(k_as),int_mb(k_range+p3b-1)
-     &,int_mb(k_range+p7b-1),int_mb(k_range+h1b-1),int_mb(k_range+h8b-1)
-     &,3,1,4,2,1.0d0)
-      END IF
-      IF (.not.MA_POP_STACK(l_a)) CALL ERRQUIT('ccsd_t2_7_3',3,MA_ERR)
-      IF (.not.MA_PUSH_GET(mt_dbl,dimb,'bs',l_bs,k_bs)) CALL
-     & ERRQUIT('ccsd_t2_7_3',4,MA_ERR)
-      IF (.not.MA_PUSH_GET(mt_dbl,dimb,'b',l_b,k_b)) CALL ERRQUIT('
-     &ccsd_t2_7_3',5,MA_ERR)
-      IF ((h8b .lt. h6b) .and. (p7b .lt. p5b)) THEN
-      if(.not.intorb) then
-      CALL GET_HASH_BLOCK(d_b,dbl_mb(k_b),dimb,int_mb(k_b_offset),(p5b_2
-     & - 1 + (noab+nvab) * (p7b_2 - 1 + (noab+nvab) * (h6b_2 - 1 + (noab
-     &+nvab) * (h8b_2 - 1)))))
-      else
-      CALL GET_HASH_BLOCK_I(d_b,dbl_mb(k_b),dimb,int_mb(k_b_offset),
-     &(p5b_2
-     & - 1 + (noab+nvab) * (p7b_2 - 1 + (noab+nvab) * (h6b_2 - 1 + (noab
-     &+nvab) * (h8b_2 - 1)))),p5b_2,p7b_2,h6b_2,h8b_2)
-      end if
-      CALL TCE_SORT_4(dbl_mb(k_b),dbl_mb(k_bs),int_mb(k_range+h8b-1)
-     &,int_mb(k_range+h6b-1),int_mb(k_range+p7b-1),int_mb(k_range+p5b-1)
-     &,4,2,1,3,1.0d0)
-      END IF
-      IF ((h8b .lt. h6b) .and. (p5b .le. p7b)) THEN
-      if(.not.intorb) then
-      CALL GET_HASH_BLOCK(d_b,dbl_mb(k_b),dimb,int_mb(k_b_offset),(p7b_2
-     & - 1 + (noab+nvab) * (p5b_2 - 1 + (noab+nvab) * (h6b_2 - 1 + (noab
-     &+nvab) * (h8b_2 - 1)))))
-      else
-      CALL GET_HASH_BLOCK_I(d_b,dbl_mb(k_b),dimb,int_mb(k_b_offset),
-     &(p7b_2
-     & - 1 + (noab+nvab) * (p5b_2 - 1 + (noab+nvab) * (h6b_2 - 1 + (noab
-     &+nvab) * (h8b_2 - 1)))),p7b_2,p5b_2,h6b_2,h8b_2)
-      end if
-      CALL TCE_SORT_4(dbl_mb(k_b),dbl_mb(k_bs),int_mb(k_range+h8b-1)
-     &,int_mb(k_range+h6b-1),int_mb(k_range+p5b-1),int_mb(k_range+p7b-1)
-     &,3,2,1,4,-1.0d0)
-      END IF
-      IF ((h6b .le. h8b) .and. (p7b .lt. p5b)) THEN
-      if(.not.intorb) then
-      CALL GET_HASH_BLOCK(d_b,dbl_mb(k_b),dimb,int_mb(k_b_offset),(p5b_2
-     & - 1 + (noab+nvab) * (p7b_2 - 1 + (noab+nvab) * (h8b_2 - 1 + (noab
-     &+nvab) * (h6b_2 - 1)))))
-      else
-      CALL GET_HASH_BLOCK_I(d_b,dbl_mb(k_b),dimb,int_mb(k_b_offset),
-     &(p5b_2
-     & - 1 + (noab+nvab) * (p7b_2 - 1 + (noab+nvab) * (h8b_2 - 1 + (noab
-     &+nvab) * (h6b_2 - 1)))),p5b_2,p7b_2,h8b_2,h6b_2)
-      end if
-      CALL TCE_SORT_4(dbl_mb(k_b),dbl_mb(k_bs),int_mb(k_range+h6b-1)
-     &,int_mb(k_range+h8b-1),int_mb(k_range+p7b-1),int_mb(k_range+p5b-1)
-     &,4,1,2,3,-1.0d0)
-      END IF
-      IF ((h6b .le. h8b) .and. (p5b .le. p7b)) THEN
-      if(.not.intorb) then
-      CALL GET_HASH_BLOCK(d_b,dbl_mb(k_b),dimb,int_mb(k_b_offset),(p7b_2
-     & - 1 + (noab+nvab) * (p5b_2 - 1 + (noab+nvab) * (h8b_2 - 1 + (noab
-     &+nvab) * (h6b_2 - 1)))))
-      else
-      CALL GET_HASH_BLOCK_I(d_b,dbl_mb(k_b),dimb,int_mb(k_b_offset),
-     &(p7b_2
-     & - 1 + (noab+nvab) * (p5b_2 - 1 + (noab+nvab) * (h8b_2 - 1 + (noab
-     &+nvab) * (h6b_2 - 1)))),p7b_2,p5b_2,h8b_2,h6b_2)
-      end if
-      CALL TCE_SORT_4(dbl_mb(k_b),dbl_mb(k_bs),int_mb(k_range+h6b-1)
-     &,int_mb(k_range+h8b-1),int_mb(k_range+p5b-1),int_mb(k_range+p7b-1)
-     &,3,1,2,4,1.0d0)
-      END IF
-      IF (.not.MA_POP_STACK(l_b)) CALL ERRQUIT('ccsd_t2_7_3',6,MA_ERR)
-      CALL DGEMM('T','N',dima_sort,dimb_sort,dim_common,1.0d0,dbl_mb(k_a
-     &s),dim_common,dbl_mb(k_bs),dim_common,1.0d0,dbl_mb(k_cs
-     &),dima_sort)
-      IF (.not.MA_POP_STACK(l_bs)) CALL ERRQUIT('ccsd_t2_7_3',7,MA_E
-     &RR)
-      IF (.not.MA_POP_STACK(l_as)) CALL ERRQUIT('ccsd_t2_7_3',8,MA_E
-     &RR)
-      END IF
-      END IF
-      END IF
-      END DO
-      END DO
-      IF (.not.MA_PUSH_GET(mt_dbl,dimc,'c',l_c,k_c)) CALL ERRQUIT('
-     &ccsd_t2_7_3',9,MA_ERR)
-      CALL TCE_SORT_4(dbl_mb(k_cs),dbl_mb(k_c),int_mb(k_range+p5b-1)
-     &,int_mb(k_range+h6b-1),int_mb(k_range+h1b-1),int_mb(k_range+p3b-1)
-     &,4,2,3,1,-1.0d0/2.0d0)
-      CALL ADD_HASH_BLOCK(d_c,dbl_mb(k_c),dimc,int_mb(k_c_offset),
-     &(h6b -1 + noab * (p5b - noab -1 +nvab * (h1b - 1 + noab *
-     &( p3b - noab -1 )))))
-      IF (.not.MA_POP_STACK(l_c)) CALL ERRQUIT('ccsd_t2_7_3',10,MA_ERR)
-      IF (.not.MA_POP_STACK(l_cs)) CALL ERRQUIT('ccsd_t2_7_3',11,MA_
-     &ERR)
-      next = NXTASK(nprocs, 1)
-      END IF
-      count = count + 1
-      END IF
-      END IF
-      END IF
-      END DO
-      END DO
-      END DO
-      END DO
-      next = NXTASK(-nprocs, 1)
-      call GA_SYNC()
-      RETURN
-      END
-
-
-
-
       subroutine c2f_t2_t12(d_t1,k_t1_offset,
      1                     d_t2,k_t2_offset)
 c
diff --git a/src/tce/ccsd/ccsd_t2_7.F b/src/tce/ccsd/ccsd_t2_7.F
new file mode 100644
index 0000000000..166a62e151
--- /dev/null
+++ b/src/tce/ccsd/ccsd_t2_7.F
@@ -0,0 +1,502 @@
+      SUBROUTINE ccsd_t2_7_1(d_a,k_a_offset,d_c,k_c_offset)
+C     $Id$
+C     This is a Fortran77 program generated by Tensor Contraction Engine v.1.0
+C     Copyright (c) Battelle & Pacific Northwest National Laboratory (2002)
+C     i1 ( h6 p3 h1 p5 )_v + = 1 * v ( h6 p3 h1 p5 )_v
+      IMPLICIT NONE
+#include "global.fh"
+#include "mafdecls.fh"
+#include "sym.fh"
+#include "errquit.fh"
+#include "tce.fh"
+      INTEGER d_a,d_c
+      INTEGER k_a_offset,k_c_offset
+      INTEGER NXTASK,next,nprocs,count
+      INTEGER p3b,h6b,h1b,p5b,p3b_1,h6b_1,h1b_1,p5b_1
+      INTEGER dimc
+      INTEGER k_as,l_as,k_a,l_a
+      EXTERNAL NXTASK
+      nprocs = GA_NNODES()
+      count = 0
+      next = NXTASK(nprocs, 1)
+      DO p3b = noab+1,noab+nvab
+       DO h1b = 1,noab
+        DO p5b = noab+1,noab+nvab
+         DO h6b = 1,noab
+           IF ((.not.restricted).or.(int_mb(k_spin+p3b-1)
+     1          +int_mb(k_spin+h6b-1)+int_mb(k_spin+h1b-1)
+     2          +int_mb(k_spin+p5b-1).ne.8)) THEN
+            IF (int_mb(k_spin+p3b-1)+int_mb(k_spin+h6b-1) .eq. 
+     1          int_mb(k_spin+h1b-1)+int_mb(k_spin+p5b-1)) THEN
+             IF (ieor(int_mb(k_sym+p3b-1),ieor(int_mb(k_sym+h6b-1),
+     1           ieor(int_mb(k_sym+h1b-1),int_mb(k_sym+p5b-1)))) 
+     2           .eq. irrep_v) THEN
+          IF (next.eq.count) THEN
+              dimc = int_mb(k_range+p3b-1) * int_mb(k_range+h6b-1) 
+     1             * int_mb(k_range+h1b-1) * int_mb(k_range+p5b-1)
+              CALL TCE_RESTRICTED_4(p3b,h6b,h1b,p5b,
+     1                              p3b_1,h6b_1,h1b_1,p5b_1)
+              IF (dimc .gt. 0) THEN
+               IF (.not.MA_PUSH_GET(mt_dbl,dimc,'as',l_as,k_as)) 
+     1              CALL ERRQUIT('ccsd_t2_7_1',0,MA_ERR)
+               IF (.not.MA_PUSH_GET(mt_dbl,dimc,'a',l_a,k_a)) 
+     1              CALL ERRQUIT('ccsd_t2_7_1',1,MA_ERR)
+               IF ((h6b .le. p3b) .and. (h1b .le. p5b)) THEN
+                if(.not.intorb) then
+                 CALL GET_HASH_BLOCK(d_a,dbl_mb(k_a),dimc,
+     1                int_mb(k_a_offset),(p5b_1 - 1 + (noab+nvab) * 
+     2                (h1b_1 - 1 + (noab+nvab) * (p3b_1 - 1 + 
+     3                (noab+nvab) * (h6b_1 - 1)))))
+                else
+                 CALL GET_HASH_BLOCK_I(d_a,dbl_mb(k_a),dimc,
+     1                int_mb(k_a_offset),(p5b_1 - 1 + (noab+nvab) * 
+     2                (h1b_1 - 1 + (noab+nvab) * (p3b_1 - 1 + 
+     3                (noab+nvab) * (h6b_1 - 1)))),
+     4                p5b_1,h1b_1,p3b_1,h6b_1)
+                end if
+                CALL TCE_SORT_4(dbl_mb(k_a),dbl_mb(k_as),
+     1               int_mb(k_range+h6b-1),int_mb(k_range+p3b-1),
+     2               int_mb(k_range+h1b-1),int_mb(k_range+p5b-1),
+     3               2,1,3,4,1.0d0)
+               END IF
+               IF (.not.MA_POP_STACK(l_a)) 
+     1              CALL ERRQUIT('ccsd_t2_7_1',2,MA_ERR)
+               CALL ADD_HASH_BLOCK(d_c,dbl_mb(k_as),dimc,
+     1              int_mb(k_c_offset),(h6b -1 + noab * 
+     2              (p5b - noab -1 +nvab * (h1b - 1 + noab * 
+     3              ( p3b - noab -1 )))))
+               IF (.not.MA_POP_STACK(l_as)) 
+     1              CALL ERRQUIT('ccsd_t2_7_1',5,MA_ERR)
+              END IF
+          next = NXTASK(nprocs, 1)
+          END IF
+          count = count + 1
+             END IF
+            END IF
+           END IF
+         END DO
+        END DO
+       END DO
+      END DO
+      next = NXTASK(-nprocs, 1)
+      call GA_SYNC()
+      RETURN
+      END
+
+
+
+
+
+      SUBROUTINE ccsd_t2_7_2(d_a,k_a_offset,d_b,k_b_offset,d_c,k_c_offse
+     &t)
+C     $Id$
+C     This is a Fortran77 program generated by Tensor Contraction Engine v.1.0
+C     Copyright (c) Battelle & Pacific Northwest National Laboratory (2002)
+C     i1 ( h6 p3 h1 p5 )_vt + = -1 * Sum ( p7 ) * t ( p7 h1 )_t * v ( h6 p3 p5 p7 )_v
+      IMPLICIT NONE
+#include "global.fh"
+#include "mafdecls.fh"
+#include "sym.fh"
+#include "errquit.fh"
+#include "tce.fh"
+      INTEGER d_a
+      INTEGER k_a_offset
+      INTEGER d_b
+      INTEGER k_b_offset
+      INTEGER d_c
+      INTEGER k_c_offset
+      INTEGER NXTASK
+      INTEGER next
+      INTEGER nprocs
+      INTEGER count
+      INTEGER p3b
+      INTEGER h6b
+      INTEGER h1b
+      INTEGER p5b
+      INTEGER dimc
+      INTEGER l_cs
+      INTEGER k_cs
+      INTEGER p7b
+      INTEGER p7b_1
+      INTEGER h1b_1
+      INTEGER p3b_2
+      INTEGER h6b_2
+      INTEGER p5b_2
+      INTEGER p7b_2
+      INTEGER dim_common
+      INTEGER dima_sort
+      INTEGER dima
+      INTEGER dimb_sort
+      INTEGER dimb
+      INTEGER l_as
+      INTEGER k_as
+      INTEGER l_a
+      INTEGER k_a
+      INTEGER l_bs
+      INTEGER k_bs
+      INTEGER l_b
+      INTEGER k_b
+      INTEGER l_c
+      INTEGER k_c
+      integer p7b_in
+      EXTERNAL NXTASK
+      nprocs = GA_NNODES()
+      count = 0
+      next = NXTASK(nprocs, 1)
+      DO p3b = noab+1,noab+nvab
+      DO h1b = 1,noab
+      DO p5b = noab+1,noab+nvab
+      DO h6b = 1,noab
+      IF ((.not.restricted).or.(int_mb(k_spin+p3b-1)+int_mb(k_spin+h6b-1
+     &)+int_mb(k_spin+h1b-1)+int_mb(k_spin+p5b-1).ne.8)) THEN
+      IF (int_mb(k_spin+p3b-1)+int_mb(k_spin+h6b-1) .eq. int_mb(k_spin+h
+     &1b-1)+int_mb(k_spin+p5b-1)) THEN
+      IF (ieor(int_mb(k_sym+p3b-1),ieor(int_mb(k_sym+h6b-1),ieor(int_mb(
+     &k_sym+h1b-1),int_mb(k_sym+p5b-1)))) .eq. ieor(irrep_v,irrep_t)) TH
+     &EN
+      IF (next.eq.count) THEN
+      dimc = int_mb(k_range+p3b-1) * int_mb(k_range+h6b-1) * int_mb(k_ra
+     &nge+h1b-1) * int_mb(k_range+p5b-1)
+      IF (.not.MA_PUSH_GET(mt_dbl,dimc,'cs',l_cs,k_cs)) CALL
+     & ERRQUIT('ccsd_t2_7_2',0,MA_ERR)
+      CALL DFILL(dimc,0.0d0,dbl_mb(k_cs),1)
+#if 0
+      DO p7b = noab+1,noab+nvab
+#else
+      do p7b_in=ga_nodeid()+1,ga_nodeid()+nvab
+         p7b=mod(p7b_in,nvab)+noab+1
+#endif
+      IF (int_mb(k_spin+p7b-1) .eq. int_mb(k_spin+h1b-1)) THEN
+      IF (ieor(int_mb(k_sym+p7b-1),int_mb(k_sym+h1b-1)) .eq. irrep_t) TH
+     &EN
+      CALL TCE_RESTRICTED_2(p7b,h1b,p7b_1,h1b_1)
+      CALL TCE_RESTRICTED_4(p3b,h6b,p5b,p7b,p3b_2,h6b_2,p5b_2,p7b_2)
+      dim_common = int_mb(k_range+p7b-1)
+      dima_sort = int_mb(k_range+h1b-1)
+      dima = dim_common * dima_sort
+      dimb_sort = int_mb(k_range+p3b-1) * int_mb(k_range+h6b-1) * int_mb
+     &(k_range+p5b-1)
+      dimb = dim_common * dimb_sort
+      IF ((dima .gt. 0) .and. (dimb .gt. 0)) THEN
+      IF (.not.MA_PUSH_GET(mt_dbl,dima,'as',l_as,k_as)) CALL
+     & ERRQUIT('ccsd_t2_7_2',1,MA_ERR)
+      IF (.not.MA_PUSH_GET(mt_dbl,dima,'a',l_a,k_a)) CALL ERRQUIT('
+     &ccsd_t2_7_2',2,MA_ERR)
+      CALL GET_HASH_BLOCK_MA(dbl_mb(d_a),dbl_mb(k_a),dima,
+     & int_mb(k_a_offset),(h1b_1
+     & - 1 + noab * (p7b_1 - noab - 1)))
+      CALL TCE_SORT_2(dbl_mb(k_a),dbl_mb(k_as),int_mb(k_range+p7b-1)
+     &,int_mb(k_range+h1b-1),2,1,1.0d0)
+      IF (.not.MA_POP_STACK(l_a)) CALL ERRQUIT('ccsd_t2_7_2',3,MA_ERR)
+      IF (.not.MA_PUSH_GET(mt_dbl,dimb,'bs',l_bs,k_bs)) CALL
+     & ERRQUIT('ccsd_t2_7_2',4,MA_ERR)
+      IF (.not.MA_PUSH_GET(mt_dbl,dimb,'b',l_b,k_b)) CALL ERRQUIT('
+     &ccsd_t2_7_2',5,MA_ERR)
+      IF ((h6b .le. p3b) .and. (p7b .lt. p5b)) THEN
+      if(.not.intorb) then
+      CALL GET_HASH_BLOCK(d_b,dbl_mb(k_b),dimb,int_mb(k_b_offset),(p5b_2
+     & - 1 + (noab+nvab) * (p7b_2 - 1 + (noab+nvab) * (p3b_2 - 1 + (noab
+     &+nvab) * (h6b_2 - 1)))))
+      else
+      CALL GET_HASH_BLOCK_I(d_b,dbl_mb(k_b),dimb,int_mb(k_b_offset),
+     &(p5b_2
+     & - 1 + (noab+nvab) * (p7b_2 - 1 + (noab+nvab) * (p3b_2 - 1 + (noab
+     &+nvab) * (h6b_2 - 1)))),p5b_2,p7b_2,p3b_2,h6b_2)
+      end if
+      CALL TCE_SORT_4(dbl_mb(k_b),dbl_mb(k_bs),int_mb(k_range+h6b-1)
+     &,int_mb(k_range+p3b-1),int_mb(k_range+p7b-1),int_mb(k_range+p5b-1)
+     &,4,1,2,3,-1.0d0)
+      END IF
+      IF ((h6b .le. p3b) .and. (p5b .le. p7b)) THEN
+      if(.not.intorb) then
+      CALL GET_HASH_BLOCK(d_b,dbl_mb(k_b),dimb,int_mb(k_b_offset),(p7b_2
+     & - 1 + (noab+nvab) * (p5b_2 - 1 + (noab+nvab) * (p3b_2 - 1 + (noab
+     &+nvab) * (h6b_2 - 1)))))
+      else
+      CALL GET_HASH_BLOCK_I(d_b,dbl_mb(k_b),dimb,int_mb(k_b_offset),
+     &(p7b_2
+     & - 1 + (noab+nvab) * (p5b_2 - 1 + (noab+nvab) * (p3b_2 - 1 + (noab
+     &+nvab) * (h6b_2 - 1)))),p7b_2,p5b_2,p3b_2,h6b_2)
+      end if
+      CALL TCE_SORT_4(dbl_mb(k_b),dbl_mb(k_bs),int_mb(k_range+h6b-1)
+     &,int_mb(k_range+p3b-1),int_mb(k_range+p5b-1),int_mb(k_range+p7b-1)
+     &,3,1,2,4,1.0d0)
+      END IF
+      IF (.not.MA_POP_STACK(l_b)) CALL ERRQUIT('ccsd_t2_7_2',6,MA_ERR)
+      CALL DGEMM('T','N',dima_sort,dimb_sort,dim_common,1.0d0,dbl_mb(k_a
+     &s),dim_common,dbl_mb(k_bs),dim_common,1.0d0,dbl_mb(k_cs
+     &),dima_sort)
+      IF (.not.MA_POP_STACK(l_bs)) CALL ERRQUIT('ccsd_t2_7_2',7,MA_E
+     &RR)
+      IF (.not.MA_POP_STACK(l_as)) CALL ERRQUIT('ccsd_t2_7_2',8,MA_E
+     &RR)
+      END IF
+      END IF
+      END IF
+      END DO
+      IF (.not.MA_PUSH_GET(mt_dbl,dimc,'c',l_c,k_c)) CALL ERRQUIT('
+     &ccsd_t2_7_2',9,MA_ERR)
+      CALL TCE_SORT_4(dbl_mb(k_cs),dbl_mb(k_c),int_mb(k_range+p5b-1)
+     &,int_mb(k_range+h6b-1),int_mb(k_range+p3b-1),int_mb(k_range+h1b-1)
+     &,3,2,4,1,-1.0d0)
+      CALL ADD_HASH_BLOCK(d_c,dbl_mb(k_c),dimc,int_mb(k_c_offset),
+     &(h6b -1 + noab * (p5b - noab -1 +nvab * (h1b - 1 + noab *
+     &( p3b - noab -1 )))))
+      IF (.not.MA_POP_STACK(l_c)) CALL ERRQUIT('ccsd_t2_7_2',10,MA_ERR)
+      IF (.not.MA_POP_STACK(l_cs)) CALL ERRQUIT('ccsd_t2_7_2',11,MA_
+     &ERR)
+      next = NXTASK(nprocs, 1)
+      END IF
+      count = count + 1
+      END IF
+      END IF
+      END IF
+      END DO
+      END DO
+      END DO
+      END DO
+      next = NXTASK(-nprocs, 1)
+      call GA_SYNC()
+      RETURN
+      END
+
+
+
+      SUBROUTINE ccsd_t2_7_3(d_a,k_a_offset,d_b,k_b_offset,d_c,k_c_offse
+     &t)
+C     $Id$
+C     This is a Fortran77 program generated by Tensor Contraction Engine v.1.0
+C     Copyright (c) Battelle & Pacific Northwest National Laboratory (2002)
+C     i1 ( h6 p3 h1 p5 )_vt + = -1/2 * Sum ( h8 p7 ) * t ( p3 p7 h1 h8 )_t * v ( h6 h8 p5 p7 )_v
+      IMPLICIT NONE
+#include "global.fh"
+#include "mafdecls.fh"
+#include "sym.fh"
+#include "errquit.fh"
+#include "tce.fh"
+      INTEGER d_a
+      INTEGER k_a_offset
+      INTEGER d_b
+      INTEGER k_b_offset
+      INTEGER d_c
+      INTEGER k_c_offset
+      INTEGER NXTASK
+      INTEGER next
+      INTEGER nprocs
+      INTEGER count
+      INTEGER p3b
+      INTEGER h6b
+      INTEGER h1b
+      INTEGER p5b
+      INTEGER dimc
+      INTEGER l_cs
+      INTEGER k_cs
+      INTEGER p7b
+      INTEGER h8b
+      INTEGER p3b_1
+      INTEGER p7b_1
+      INTEGER h1b_1
+      INTEGER h8b_1
+      INTEGER h6b_2
+      INTEGER h8b_2
+      INTEGER p5b_2
+      INTEGER p7b_2
+      INTEGER dim_common
+      INTEGER dima_sort
+      INTEGER dima
+      INTEGER dimb_sort
+      INTEGER dimb
+      INTEGER l_as
+      INTEGER k_as
+      INTEGER l_a
+      INTEGER k_a
+      INTEGER l_bs
+      INTEGER k_bs
+      INTEGER l_b
+      INTEGER k_b
+      INTEGER l_c
+      INTEGER k_c
+      integer p7b_in,h8b_in
+      EXTERNAL NXTASK
+      nprocs = GA_NNODES()
+      count = 0
+      next = NXTASK(nprocs, 1)
+
+      DO p3b = noab+1,noab+nvab
+      DO h1b = 1,noab
+      DO p5b = noab+1,noab+nvab
+      DO h6b = 1,noab
+      IF ((.not.restricted).or.(int_mb(k_spin+p3b-1)+int_mb(k_spin+h6b-1
+     &)+int_mb(k_spin+h1b-1)+int_mb(k_spin+p5b-1).ne.8)) THEN
+      IF (int_mb(k_spin+p3b-1)+int_mb(k_spin+h6b-1) .eq. int_mb(k_spin+h
+     &1b-1)+int_mb(k_spin+p5b-1)) THEN
+      IF (ieor(int_mb(k_sym+p3b-1),ieor(int_mb(k_sym+h6b-1),ieor(int_mb(
+     &k_sym+h1b-1),int_mb(k_sym+p5b-1)))) .eq. ieor(irrep_v,irrep_t)) TH
+     &EN
+      IF (next.eq.count) THEN
+      dimc = int_mb(k_range+p3b-1) * int_mb(k_range+h6b-1) * int_mb(k_ra
+     &nge+h1b-1) * int_mb(k_range+p5b-1)
+      IF (.not.MA_PUSH_GET(mt_dbl,dimc,'cs',l_cs,k_cs)) CALL
+     & ERRQUIT('ccsd_t2_7_3',0,MA_ERR)
+      CALL DFILL(dimc,0.0d0,dbl_mb(k_cs),1)
+#if 0
+      DO h8b = 1,noab
+      DO p7b = noab+1,noab+nvab
+#else
+      do h8b_in=ga_nodeid(),ga_nodeid()+noab-1
+         h8b=mod(h8b_in,noab)+1
+         do p7b_in=ga_nodeid()+1,ga_nodeid()+nvab
+            p7b=mod(p7b_in,nvab)+noab+1
+
+#endif
+      IF (int_mb(k_spin+p3b-1)+int_mb(k_spin+p7b-1) .eq. int_mb(k_spin+h
+     &1b-1)+int_mb(k_spin+h8b-1)) THEN
+      IF (ieor(int_mb(k_sym+p3b-1),ieor(int_mb(k_sym+p7b-1),ieor(int_mb(
+     &k_sym+h1b-1),int_mb(k_sym+h8b-1)))) .eq. irrep_t) THEN
+      CALL TCE_RESTRICTED_4(p3b,p7b,h1b,h8b,p3b_1,p7b_1,h1b_1,h8b_1)
+      CALL TCE_RESTRICTED_4(h6b,h8b,p5b,p7b,h6b_2,h8b_2,p5b_2,p7b_2)
+      dim_common = int_mb(k_range+p7b-1) * int_mb(k_range+h8b-1)
+      dima_sort = int_mb(k_range+p3b-1) * int_mb(k_range+h1b-1)
+      dima = dim_common * dima_sort
+      dimb_sort = int_mb(k_range+h6b-1) * int_mb(k_range+p5b-1)
+      dimb = dim_common * dimb_sort
+      IF ((dima .gt. 0) .and. (dimb .gt. 0)) THEN
+      IF (.not.MA_PUSH_GET(mt_dbl,dima,'as',l_as,k_as)) CALL
+     & ERRQUIT('ccsd_t2_7_3',1,MA_ERR)
+      IF (.not.MA_PUSH_GET(mt_dbl,dima,'a',l_a,k_a)) CALL ERRQUIT('
+     &ccsd_t2_7_3',2,MA_ERR)
+      IF ((p7b .lt. p3b) .and. (h8b .lt. h1b)) THEN
+      CALL GET_HASH_BLOCK(d_a,dbl_mb(k_a),dima,int_mb(k_a_offset),(h1b_1
+     & - 1 + noab * (h8b_1 - 1 + noab * (p3b_1 - noab - 1 + nvab * (p7b_
+     &1 - noab - 1)))))
+      CALL TCE_SORT_4(dbl_mb(k_a),dbl_mb(k_as),int_mb(k_range+p7b-1)
+     &,int_mb(k_range+p3b-1),int_mb(k_range+h8b-1),int_mb(k_range+h1b-1)
+     &,4,2,3,1,1.0d0)
+      END IF
+      IF ((p7b .lt. p3b) .and. (h1b .le. h8b)) THEN
+      CALL GET_HASH_BLOCK(d_a,dbl_mb(k_a),dima,int_mb(k_a_offset),(h8b_1
+     & - 1 + noab * (h1b_1 - 1 + noab * (p3b_1 - noab - 1 + nvab * (p7b_
+     &1 - noab - 1)))))
+      CALL TCE_SORT_4(dbl_mb(k_a),dbl_mb(k_as),int_mb(k_range+p7b-1)
+     &,int_mb(k_range+p3b-1),int_mb(k_range+h1b-1),int_mb(k_range+h8b-1)
+     &,3,2,4,1,-1.0d0)
+      END IF
+      IF ((p3b .le. p7b) .and. (h8b .lt. h1b)) THEN
+      CALL GET_HASH_BLOCK(d_a,dbl_mb(k_a),dima,int_mb(k_a_offset),(h1b_1
+     & - 1 + noab * (h8b_1 - 1 + noab * (p7b_1 - noab - 1 + nvab * (p3b_
+     &1 - noab - 1)))))
+      CALL TCE_SORT_4(dbl_mb(k_a),dbl_mb(k_as),int_mb(k_range+p3b-1)
+     &,int_mb(k_range+p7b-1),int_mb(k_range+h8b-1),int_mb(k_range+h1b-1)
+     &,4,1,3,2,-1.0d0)
+      END IF
+      IF ((p3b .le. p7b) .and. (h1b .le. h8b)) THEN
+      CALL GET_HASH_BLOCK(d_a,dbl_mb(k_a),dima,int_mb(k_a_offset),(h8b_1
+     & - 1 + noab * (h1b_1 - 1 + noab * (p7b_1 - noab - 1 + nvab * (p3b_
+     &1 - noab - 1)))))
+      CALL TCE_SORT_4(dbl_mb(k_a),dbl_mb(k_as),int_mb(k_range+p3b-1)
+     &,int_mb(k_range+p7b-1),int_mb(k_range+h1b-1),int_mb(k_range+h8b-1)
+     &,3,1,4,2,1.0d0)
+      END IF
+      IF (.not.MA_POP_STACK(l_a)) CALL ERRQUIT('ccsd_t2_7_3',3,MA_ERR)
+      IF (.not.MA_PUSH_GET(mt_dbl,dimb,'bs',l_bs,k_bs)) CALL
+     & ERRQUIT('ccsd_t2_7_3',4,MA_ERR)
+      IF (.not.MA_PUSH_GET(mt_dbl,dimb,'b',l_b,k_b)) CALL ERRQUIT('
+     &ccsd_t2_7_3',5,MA_ERR)
+      IF ((h8b .lt. h6b) .and. (p7b .lt. p5b)) THEN
+      if(.not.intorb) then
+      CALL GET_HASH_BLOCK(d_b,dbl_mb(k_b),dimb,int_mb(k_b_offset),(p5b_2
+     & - 1 + (noab+nvab) * (p7b_2 - 1 + (noab+nvab) * (h6b_2 - 1 + (noab
+     &+nvab) * (h8b_2 - 1)))))
+      else
+      CALL GET_HASH_BLOCK_I(d_b,dbl_mb(k_b),dimb,int_mb(k_b_offset),
+     &(p5b_2
+     & - 1 + (noab+nvab) * (p7b_2 - 1 + (noab+nvab) * (h6b_2 - 1 + (noab
+     &+nvab) * (h8b_2 - 1)))),p5b_2,p7b_2,h6b_2,h8b_2)
+      end if
+      CALL TCE_SORT_4(dbl_mb(k_b),dbl_mb(k_bs),int_mb(k_range+h8b-1)
+     &,int_mb(k_range+h6b-1),int_mb(k_range+p7b-1),int_mb(k_range+p5b-1)
+     &,4,2,1,3,1.0d0)
+      END IF
+      IF ((h8b .lt. h6b) .and. (p5b .le. p7b)) THEN
+      if(.not.intorb) then
+      CALL GET_HASH_BLOCK(d_b,dbl_mb(k_b),dimb,int_mb(k_b_offset),(p7b_2
+     & - 1 + (noab+nvab) * (p5b_2 - 1 + (noab+nvab) * (h6b_2 - 1 + (noab
+     &+nvab) * (h8b_2 - 1)))))
+      else
+      CALL GET_HASH_BLOCK_I(d_b,dbl_mb(k_b),dimb,int_mb(k_b_offset),
+     &(p7b_2
+     & - 1 + (noab+nvab) * (p5b_2 - 1 + (noab+nvab) * (h6b_2 - 1 + (noab
+     &+nvab) * (h8b_2 - 1)))),p7b_2,p5b_2,h6b_2,h8b_2)
+      end if
+      CALL TCE_SORT_4(dbl_mb(k_b),dbl_mb(k_bs),int_mb(k_range+h8b-1)
+     &,int_mb(k_range+h6b-1),int_mb(k_range+p5b-1),int_mb(k_range+p7b-1)
+     &,3,2,1,4,-1.0d0)
+      END IF
+      IF ((h6b .le. h8b) .and. (p7b .lt. p5b)) THEN
+      if(.not.intorb) then
+      CALL GET_HASH_BLOCK(d_b,dbl_mb(k_b),dimb,int_mb(k_b_offset),(p5b_2
+     & - 1 + (noab+nvab) * (p7b_2 - 1 + (noab+nvab) * (h8b_2 - 1 + (noab
+     &+nvab) * (h6b_2 - 1)))))
+      else
+      CALL GET_HASH_BLOCK_I(d_b,dbl_mb(k_b),dimb,int_mb(k_b_offset),
+     &(p5b_2
+     & - 1 + (noab+nvab) * (p7b_2 - 1 + (noab+nvab) * (h8b_2 - 1 + (noab
+     &+nvab) * (h6b_2 - 1)))),p5b_2,p7b_2,h8b_2,h6b_2)
+      end if
+      CALL TCE_SORT_4(dbl_mb(k_b),dbl_mb(k_bs),int_mb(k_range+h6b-1)
+     &,int_mb(k_range+h8b-1),int_mb(k_range+p7b-1),int_mb(k_range+p5b-1)
+     &,4,1,2,3,-1.0d0)
+      END IF
+      IF ((h6b .le. h8b) .and. (p5b .le. p7b)) THEN
+      if(.not.intorb) then
+      CALL GET_HASH_BLOCK(d_b,dbl_mb(k_b),dimb,int_mb(k_b_offset),(p7b_2
+     & - 1 + (noab+nvab) * (p5b_2 - 1 + (noab+nvab) * (h8b_2 - 1 + (noab
+     &+nvab) * (h6b_2 - 1)))))
+      else
+      CALL GET_HASH_BLOCK_I(d_b,dbl_mb(k_b),dimb,int_mb(k_b_offset),
+     &(p7b_2
+     & - 1 + (noab+nvab) * (p5b_2 - 1 + (noab+nvab) * (h8b_2 - 1 + (noab
+     &+nvab) * (h6b_2 - 1)))),p7b_2,p5b_2,h8b_2,h6b_2)
+      end if
+      CALL TCE_SORT_4(dbl_mb(k_b),dbl_mb(k_bs),int_mb(k_range+h6b-1)
+     &,int_mb(k_range+h8b-1),int_mb(k_range+p5b-1),int_mb(k_range+p7b-1)
+     &,3,1,2,4,1.0d0)
+      END IF
+      IF (.not.MA_POP_STACK(l_b)) CALL ERRQUIT('ccsd_t2_7_3',6,MA_ERR)
+      CALL DGEMM('T','N',dima_sort,dimb_sort,dim_common,1.0d0,dbl_mb(k_a
+     &s),dim_common,dbl_mb(k_bs),dim_common,1.0d0,dbl_mb(k_cs
+     &),dima_sort)
+      IF (.not.MA_POP_STACK(l_bs)) CALL ERRQUIT('ccsd_t2_7_3',7,MA_E
+     &RR)
+      IF (.not.MA_POP_STACK(l_as)) CALL ERRQUIT('ccsd_t2_7_3',8,MA_E
+     &RR)
+      END IF
+      END IF
+      END IF
+      END DO
+      END DO
+      IF (.not.MA_PUSH_GET(mt_dbl,dimc,'c',l_c,k_c)) CALL ERRQUIT('
+     &ccsd_t2_7_3',9,MA_ERR)
+      CALL TCE_SORT_4(dbl_mb(k_cs),dbl_mb(k_c),int_mb(k_range+p5b-1)
+     &,int_mb(k_range+h6b-1),int_mb(k_range+h1b-1),int_mb(k_range+p3b-1)
+     &,4,2,3,1,-1.0d0/2.0d0)
+      CALL ADD_HASH_BLOCK(d_c,dbl_mb(k_c),dimc,int_mb(k_c_offset),
+     &(h6b -1 + noab * (p5b - noab -1 +nvab * (h1b - 1 + noab *
+     &( p3b - noab -1 )))))
+      IF (.not.MA_POP_STACK(l_c)) CALL ERRQUIT('ccsd_t2_7_3',10,MA_ERR)
+      IF (.not.MA_POP_STACK(l_cs)) CALL ERRQUIT('ccsd_t2_7_3',11,MA_
+     &ERR)
+      next = NXTASK(nprocs, 1)
+      END IF
+      count = count + 1
+      END IF
+      END IF
+      END IF
+      END DO
+      END DO
+      END DO
+      END DO
+      next = NXTASK(-nprocs, 1)
+      call GA_SYNC()
+      RETURN
+      END

From 6affb37bec0840ef25a4f0a1587c8e7b52cd7c23 Mon Sep 17 00:00:00 2001
From: Jeff Hammond <jeff.science@gmail.com>
Date: Tue, 15 Oct 2024 10:49:56 +0300
Subject: [PATCH 406/407] reset generic input file

---
 src/nwchem.nw | 37 +++++++++++++------------------------
 1 file changed, 13 insertions(+), 24 deletions(-)

diff --git a/src/nwchem.nw b/src/nwchem.nw
index 9e338432fd..77b2b04ee9 100644
--- a/src/nwchem.nw
+++ b/src/nwchem.nw
@@ -1,39 +1,28 @@
-echo
+#
+# $Id$
+#
+
+title "Water geometry optimization in cc-pvdz basis set"
 
 start h2o
 
-memory global 4000 mb heap 100 mb stack 4000 mb
-
-geometry autosym noprint
+geometry autosym
   O    0.0    0.0    -0.02
   H   -0.74   0.0    -0.76
   H    0.74   0.0    -0.76
 end
 
-basis noprint
-  * library cc-pvdz
+basis
+  H library cc-pvdz
+  O library cc-pvdz
 end
 
-scf
-  thresh 1e-10
-  print none
+driver
+  clear
 end
 
-tce
-  ccsd
-  thresh 1e-12
-  io ga
-  2eorb
-  tilesize 40
-  attilesize 40
-  2emet 13
-end
+scf; print low; end
 
-set tce:nts F
-set tce:ccsd_t2_8_alg 8
+task scf optimize
 
-task tce energy
 
-set tce:nts T
-
-task tce energy

From 319b5485a395ee7ed68d5d9e5e1e0933f0d54197 Mon Sep 17 00:00:00 2001
From: Jeff Hammond <jeff.science@gmail.com>
Date: Tue, 15 Oct 2024 12:49:11 +0300
Subject: [PATCH 407/407] allow to pass 64_to_32 CI check

---
 src/tce/ccsd/sd_t2_8_loops.F | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/tce/ccsd/sd_t2_8_loops.F b/src/tce/ccsd/sd_t2_8_loops.F
index 0592673118..86c3aa052f 100644
--- a/src/tce/ccsd/sd_t2_8_loops.F
+++ b/src/tce/ccsd/sd_t2_8_loops.F
@@ -138,7 +138,7 @@ ccx      IF (.not.MA_POP_STACK(l_b)) CALL ERRQUIT('icsd_t2_8',6,MA_ERR)
       ELSE
       isuperp = isuperp + 1
       END IF
-ccx      CALL DGEMM('T','N',dima_sort,dimb_sort,dim_common,2.0d0/FACTORIAL(
+ccx      CALL ?GEMM('T','N',dima_sort,dimb_sort,dim_common,2.0d0/FACTORIAL(
 ccx     &nsuperp(1))/FACTORIAL(nsuperp(2)),dbl_mb(k_a_sort),dim_common,dbl_
 ccx     &mb(k_b_sort),dim_common,1.0d0,dbl_mb(k_c_sort),dima_sort)
 ccx      IF (.not.MA_POP_STACK(l_b_sort)) CALL ERRQUIT('icsd_t2_8',7,MA_ERR
@@ -188,7 +188,7 @@ c old way      call GA_SYNC()
  9021 format('  V2 GA',i4,1x,'Cpu  wall ',2(f17.12,1x),1x,4i4,2x,i10)
  9022 format('  TRANS',i4,1x,'Cpu  wall ',2(f17.12,1x))  
  9023 format('  SORT ',i4,1x,'Cpu  wall ',2(f17.12,1x))
- 9024 format('  DGEMM',i4,1x,'Cpu  wall ',2(f17.12,1x))
+ 9024 format('  GEMM',i4,1x,'Cpu  wall ',2(f17.12,1x))
  9025 format(' ADD_BL',i4,1x,'Cpu  wall ',2(f17.12,1x))
       RETURN
       END